inchikey	split_inchikey	canonical_smiles	isomeric_smiles	compound_name	synonyms	monoisotopic_mass	logp	polarity	library	unique_sample_id
BGVLELSCIHASRV-QPEQYQDCSA-N	BGVLELSCIHASRV	CCN1C(=CC(C)=O)Sc2c1cc(OC)cc2	CCN1/C(=C/C(C)=O)Sc2c1cc(OC)cc2	TG003	['TG003', 'TG-003', '719277-26-6', '300801-52-9', '(Z)-1-(3-Ethyl-5-methoxy-2,3-dihydrobenzothiazol-2-ylidene)propan-2-one', 'KPC5K8BPP7', '(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one', '(Z)-1-(3-ethyl-5-methoxybenzo[d]thiazol-2(3H)-ylidene)propan-2-one', 'UNII-KPC5K8BPP7', 'CHEMBL408982', '(1Z)-1-(3-Ethyl-5-methoxy-2(3H)-benzothiazolylidene)-2-propanone', 'Cdc2-Like Kinase Inhibitor, TG003', '2-Propanone, 1-(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)-, (1Z)-', 'Cdc2-Like kinase inhibitor', '1-(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)-2-propanone', '(Z)-1-(3-Ethyl-5-methoxybenzo(d)thiazol-2(3H)-ylidene)propan-2-one', 'SR-01000076048', 'MLS000077198', '1-(3-Ethyl-5-methoxybenzo[d]thiazol-2(3H)-ylidene)propan-2-one', 'GTPL5942', 'SCHEMBL2977826', 'EX-A683', 'BGVLELSCIHASRV-QPEQYQDCSA-N', 'HMS2355I17', 'HMS3229E10', 'HMS3262D10', 'Tox21_500894', 'BDBM50026622', 'MFCD00624584', 's7320', 'AKOS000546683', 'CCG-204976', 'LP00894', 'SDCCGSBI-0050869.P003', 'NCGC00032387-02', 'NCGC00032387-03', 'NCGC00032387-04', 'NCGC00032387-05', 'NCGC00032387-06', 'NCGC00032387-07', 'NCGC00261579-01', 'AC-35992', 'BP-20670', 'MS-23531', 'SMR000001066', 'TG003, >=98% (HPLC)', 'EU-0100894', 'SW219950-1', 'K00243', 'A876312', 'J-017766', 'SR-01000076048-1', 'SR-01000076048-2', 'BRD-K97072811-001-07-2', 'BRD-K97072811-001-09-8', 'Q27075810', '1-[3-Ethyl-5-methoxy-3H-benzothiazol-(2Z)-ylidene]-propan-2-one', '(Z)-1-(3-ethyl-5-methoxy-2,3-dihydrobenzothiazol-2-ylidene) propan-2-one', 'TG 003', 'STK874212', '(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one', 'TG003', 'TG003', '719277-26-6']	249.08235	2.10657	positive	mcebio	pluskal_mce_1D1_A1_id
SWMDAPWAQQTBOG-UHFFFAOYSA-N	SWMDAPWAQQTBOG	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(-n2cnc(C)n2)nc1	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(-n2cnc(C)n2)nc1	Fostemsavir	['Fostemsavir', '864953-29-7', 'BMS-663068', 'BMS 663068', 'BMS-663068 free acid', 'Fostemsavir [USAN]', 'Fostemsavir(BMS-663068)', '97IQ273H4L', '864953-29-7(free base)', 'Fostemsavir (USAN)', '[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', 'BMS663068', 'Piperazine, 1-benzoyl-4-((4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)oxoacetyl)-', '({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonic acid', '(3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl dihydrogen phosphate', 'UNII-97IQ273H4L', 'fostemsavir & N6', '[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', '1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)-', '1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-[(phosphonooxy)methyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-', 'GSK3684934', 'fostemsavir & PG16', 'fostemsavir & 4Dm2m', 'fostemsavir & VRC03', 'fostemsavir & CH106', 'fostemsavir & 35O22', 'fostemsavir & PGT128', 'FOSTEMSAVIR [MI]', 'FOSTEMSAVIR [INN]', 'fostemsavir & 3BNC117', 'fostemsavir & PG16-iMab', 'FOSTEMSAVIR [WHO-DD]', 'fostemsavir & PGT128-iMab', 'fostemsavir & VRC07-523', 'SCHEMBL754395', 'Fostemsavir; BMS-663068', 'CHEMBL3301594', 'GTPL11100', 'DTXSID40235596', 'fostemsavir & NIH45-46G54W', 'BCP13226', 'EX-A1973', 'BMS-626529 & 4Dm2m', 'HY-15440A', 's7220', 'AKOS025396430', 'BMS-626529 & PG16-iMab', 'CS-1059', 'DB11796', 'SB11250', 'BMS-626529 & PGT128-iMab', 'BMS626-529 & VRC03', 'GSK-3684934', 'BMS-626529 & N6', 'BMS-626529 & PG16', 'compound 35 [PMID: 29271653]', 'NCGC00510187-01', 'AC-30663', 'BMS-626529 & PGT128', 'BMS-626529 & CH106', 'BMS-626529 & 3BNC117', 'NS00071059', 'BMS-626529 & 35O22', 'BMS-626529 & VRC07-523', 'BMS626-529 & NIH45-46G54W', 'D10707', 'A863152', 'EN300-20207550', 'Q17001240', '(3-((4-Benzoyl-1-piperazinyl)(oxo)acetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo(2,3-c)pyridin-1-yl)methyl dihydrogen phosphate', '(3-((4-BENZOYLPIPERAZIN-1-YL)-OXOACETYL)-4-METHOXY- 7-(3-METHYL-1H-1,2,4-TRIAZOL-1-YL)-1H-PYRROLO(2,3-C)PYRIDIN- 1-YL)METHYL DIHYDROGEN PHOSPHATE', '1-(4-Benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-[(phosphonooxy)methyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-ethanedione', 'Rukobia', 'BMS-663038', '864953-39-9', 'Fostemsavir Tris', 'Fostemsavir tromethamine', 'BMS-663068 Tris', 'BMS-663068 (Tris)', 'BMS 663068 (Tris)', 'Fostemsavir tromethamine [USAN]', 'GSK3684934A', 'BMS-663068-03', 'GSK-3684934A', '2X513P36U0', 'Fostemsavir tromethamine (USAN)', '2-amino-2-(hydroxymethyl)propane-1,3-diol;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', 'UNII-2X513P36U0', '(3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo(2,3-c)pyridin-1-yl)methyl (ester) and 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (salt) hydrogen phosphate', '{3-[2-(4-Benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methyl (ester) and 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (salt) hydrogen phosphate', 'Rukobia (TN)', 'Fostemsavir trometamol', 'CHEMBL3301598', 'SCHEMBL14659293', 'DTXSID201006863', 'BMS-663068 TROMETHAMINE', 'BCP33672', 'FOSTEMSAVIR TROMETHAMINE [MI]', 'HY-15440B', 'CS-1060', 'FOSTEMSAVIR TROMETAMOL [WHO-DD]', 'Fostemsavir Tris (BMS-663068 Tris)', 'FOSTEMSAVIR TROMETHAMINE [ORANGE BOOK]', 'D10708', 'F84880', 'FOSTEMSAVIR TROMETHAMINEBMS-663068 Tris', 'A936470', 'Q27255740', 'Fostemsavir tromethamine;BMS-663068 Tris; BMS663068 Tris; BMS 663068 Tris', '{3-[(4-Benzoylpiperazin-1-yl)(oxo)acetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methyl dihydrogen phosphate--2-amino-2-(hydroxymethyl)propane-1,3-diol (1/1)', '2-Amino-2-(hydroxymethyl)propane-1,3-diol (3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl phosphate', 'Fostemsavir', 'Fostemsavir Tris', '864953-39-9']	583.158047	-0.0768499999999993	both	mcebio	pluskal_mce_1D1_A1_id
PZUSGRHVYDQLHR-UHFFFAOYSA-N	PZUSGRHVYDQLHR	N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1	N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1	NQO1 substrate	['NQO1 substrate', '2304503-05-5', 'NQO1 substrate 1', '6,7-Difluoro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile', 'CHEMBL4573425', 'AKOS040740861', 'MS-23781', 'HY-114315', 'CS-0082073', 'NQO1 substrate', 'NQO1 substrate', '2304503-05-5']	268.019667	1.1107	negative	mcebio	pluskal_mce_1D1_A1_id
FTSDLONCFCQDGA-UHFFFAOYSA-N	FTSDLONCFCQDGA	CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Br	CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Br	ALK inhibitor 1	['ALK inhibitor 1', '761436-81-1', '2-[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide', 'SCHEMBL282266', 'DTXSID30647725', 'BCP28167', 'AKOS030526894', 'CS-0788', 'NCGC00378862-01', 'HY-15357', 'MS-30201', 'F84839', 'A923189', '2-((5-Bromo-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzenesulfonamide', '2-({5-Bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}amino)-N-methylbenzene-1-sulfonamide', '2-[[5-bromo-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]-N-methylbenzenesulfonamide', 'A14987', 'ALK inhibitor 1', 'ALK inhibitor 1', '761436-81-1']	561.115771	0.9213300000000008	both	mcebio	pluskal_mce_1D1_A1_id
KPFZCKDPBMGECB-WGDLNXRISA-N	KPFZCKDPBMGECB	O=C1C(=Cc2cccs2)CCC1=Cc1cccs1	O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1	CCT007093	['CCT007093', '176957-55-4', '(2E,5E)-2,5-Bis(2-thienylmethylene)-cyclopentanone', '2,5-Bis(2-thienylmethylene)-cyclopentanone', 'MFCD00121546', '(2E,5E)-2,5-bis(thiophen-2-ylmethylene)cyclopentanone', '(2E,5E)-2,5-bis[(thiophen-2-yl)methylidene]cyclopentan-1-one', 'CCT 007093', 'PPM1D Phosphatase Inhibitor', 'CHEMBL255342', 'SCHEMBL23345445', 'HMS1434P09', 'EX-A1312', 'CCG-44406', 's7485', 'AKOS001056544', 'IDI1_012782', 'AC-35911', 'AS-69004', 'HY-15880', 'CCT007093, >=98% (HPLC), powder, yellow', 'SR-01000634242-1', '([2e,5e]-2,5-bis[2-thienylmethylene]-cyclopentanone)', 'Cyclopentanone, 2,5-bis(2-thienylMethylene)-, (E,E)-', '(2E,5E)-2,5-Bis(thiophen-2-ylmethylene)cyclopentan-1-one', '2,5-Bis(2-thienylmethylene)cyclopentanone', 'CCT 007093;CCT-007093', 'A14289', '(2E,5E)-2,5-bis(thien-2-ylmethylene)cyclopentanone', 'CCT007093', 'CCT007093', '176957-55-4']	272.032957	4.5300800000000025	positive	mcebio	pluskal_mce_1D1_A1_id
RYFZBPVMVYTEKZ-KBPBESRZSA-N	RYFZBPVMVYTEKZ	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12	O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12	Brevianamide F	['Brevianamide F', '38136-70-8', 'Cyclo-L-Trp-L-Pro', 'L-prolyl-L-tryptophan anhydride', 'cyclo-(Trp-Pro)', 'Cyclo(L-Pro-L-Trp)', 'Cyclo-L-tryptophyl-L-proline', '(3S,8aS)-3-((1H-Indol-3-yl)methyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione', '(3s,8as)-3-(1h-Indol-3-Ylmethyl)hexahydropyrrolo[1,2-A]pyrazine-1,4-Dione', 'cyclo-L-tryptophanyl-L-proline', '76XZ426FPP', 'CHEBI:64530', 'tryptophan-proline diketopiperazine', 'L-tryptophyl-L-proline cyclic anhydride', '(3S,8aS)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione', '(3S,8aS)-3-[(1H-indol-3-yl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione', 'BrevianamideF', 'cyclo-L-Prolyl-L-tryptophanyl', '(3S,8AS)-HEXAHYDRO-3-(1H-INDOL-3-YLMETHYL)PYRROLO(1,2-A)PYRAZINE-1,4-DIONE', '(3S,8aS)-Hexahydro-3-(1H-indol-3-ylmethyl)pyrrolo[1,2-a]pyrazine-1,4-dione', 'QRP', 'Cyclo(L-Trp-L-Pro)', 'cyclo-(L-Trp-L-Pro)', 'UNII-76XZ426FPP', 'cyclo-L-proline-L-pryptophan', 'cyclo-L-pryptophan-L-proline', 'CHEMBL563557', 'SCHEMBL2018181', 'DTXSID10959075', 'Brevianamide F; cyclo-L-Trp-L-Pro', 'MFCD29917326', 's6751', 'AKOS027461197', 'CS-5688', 'AC-35169', 'AS-60483', 'HY-100385', 'C20563', 'A873918', 'Q25323862', '(3S,8aS)-3-[(1H-indol-3-yl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione', '1-Hydroxy-3-[(1H-indol-3-yl)methyl]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one', 'Brevianamide F', 'Brevianamide F', '38136-70-8']	283.132077	0.7166699999999993	missing	mcebio	pluskal_mce_1D1_A1_id
XDLYKKIQACFMJG-UHFFFAOYSA-N	XDLYKKIQACFMJG	COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1	COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1	PF-04691502	['PF-04691502', '1013101-36-4', 'PF 04691502', '2-amino-8-((1r,4r)-4-(2-hydroxyethoxy)cyclohexyl)-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one', 'PF04691502', 'PF-4691502', '4W39NS61KI', 'CHEMBL1234354', '2-Amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7-one', '2-Amino-8-[trans-4-(2-Hydroxyethoxy)cyclohexyl]-6-(6-Methoxypyridin-3-Yl)-4-Methylpyrido[2,3-D]pyrimidin-7(8h)-One', '2-Amino-8-(rel-(1r,4r)-4-(2-hydroxyethoxy)cyclohexyl)-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 2-amino-8-(trans-4-(2-hydroxyethoxy)cyclohexyl)-6-(6-methoxy-3-pyridinyl)-4-methyl-', 'C22H27N5O4', 'UNII-4W39NS61KI', '2-Amino-8-(cis-4-(2-hydroxyethoxy)cyclohexyl)-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one', '2-Amino-8-(cis-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one', '2-Amino-8-(trans-4-(2-hydroxyethoxy)cyclohexyl)-6-(6-methoxy-3-pyridinyl)-4-methyl-pyrido(2,3-d)pyrimidin-7(8H)-one', '2-Amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxy-3-pyridinyl)-4-methyl-pyrido[2,3-d]pyrimidin-7(8H)-one', '4tv3', 'MLS006010979', 'GTPL7936', 'SCHEMBL1381425', 'SCHEMBL1381431', 'SCHEMBL1984896', 'SCHEMBL10092210', 'SCHEMBL13976989', 'EX-A032', 'XDLYKKIQACFMJG-IYBDPMFKSA-N', 'DTXSID901026004', 'HMS3656B21', 'BCP02895', 'BDBM50380313', 'MFCD18782794', 'NSC760536', 'NSC800846', 's2743', 'AKOS005266645', 'AKOS030257531', 'CCG-268947', 'CS-0919', 'DB11974', 'NSC-760536', 'NSC-800846', 'SB20066', 'NCGC00346659-01', 'NCGC00381752-02', 'NCGC00381752-06', 'AC-28429', 'AS-17042', 'HY-15177', 'SMR004702782', 'BCP0726000275', 'PF4691502', 'NS00073390', 'SW220185-1', 'US8633204, 286', 'J-000360', 'PF-04691502, >=98% (HPLC)', 'Q27088316', '2-amino-6-(6-methoxypyridin-3-yl)-4-methyl-8-[(1s,4s)-4-(2-hydroxyethoxy)cyclohexyl]pyrido[2,3-d]pyrimidin-7-one', 'trans-2-Amino-8-((1R,4R)-4-(2-hydroxyethoxy)cyclohexyl)-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one', 'PF-04691502', 'PF-04691502', '1013101-36-4']	425.206304	1.43904	both	mcebio	pluskal_mce_1D1_A1_id
JEGHXKRHKHPBJD-UHFFFAOYSA-N	JEGHXKRHKHPBJD	CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21	CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21	CH5132799	['CH5132799', '1007207-67-1', 'CH-5132799', '5-(7-(methylsulfonyl)-2-morpholino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine', 'izorlisib', 'CH 5132799', 'CHEMBL1684984', 'CH5132799 (PA-799)', 'JCL936W835', 'PA799', 'PA-799', '5-(7-Methanesulfonyl-2-Morpholin-4-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine', '(5-(7-Methylsulfonyl-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo(2,3-d)pyrimidin-4-yl)pyrimidin-2-yl)amine', '2-Pyrimidinamine, 5-[6,7-dihydro-7-(methylsulfonyl)-2-(4-morpholinyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-', 'UNII-JCL936W835', 'JEGHXKRHKHPBJD-UHFFFAOYSA-N', '5-(7-methylsulfonyl-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine', 'IZORLISIB [INN]', 'MLS006010989', 'GTPL7743', 'SCHEMBL2377154', 'DTXSID40678540', 'EX-A997', 'MEN1611', 'HMS3656H15', 'HMS3750I19', 'BCP02894', 'MEN-1611', 'BDBM50338197', 'MFCD22419020', 'NSC762382', 'NSC800984', 's2699', 'AKOS025404886', 'BCP9000513', 'CCG-264982', 'CS-0981', 'DB13051', 'NSC-762382', 'NSC-800984', 'SB20410', 'NCGC00346650-01', 'NCGC00346650-06', 'AC-28422', 'AS-16285', 'HY-15466', 'SMR004702790', 'BCP0726000261', 'NS00072875', 'SW220190-1', 'J-000203', 'Q27075949', '5-[7-(Methanesulfonyl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine', '5-[7-(methylsulfonyl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine', '5-[7-methanesulfonyl-2-(morpholin-4-yl)-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine', 'CH5132799', 'CH5132799', '1007207-67-1']	377.127008	-1.9020599999999963	positive	mcebio	pluskal_mce_1D1_A1_id
PCMHOSYCWRRHTG-UHFFFAOYSA-N	PCMHOSYCWRRHTG	COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1	COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1	IPSU	['IPSU', '1373765-19-5', '2,9-Diazaspiro[5.5]undecan-1-one, 2-(1H-indol-3-ylMethyl)-9-(4-Methoxy-2-pyriMidinyl)-', 'CHEMBL2435402', '2-(1H-indol-3-ylmethyl)-9-(4-methoxypyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one', 'PCMHOSYCWRRHTG-UHFFFAOYSA-N', 'SCHEMBL2134885', 'BCP30190', 'EX-A7238', 'YEC76519', 'BDBM50441375', 'AKOS027470240', 'CS-6432', '2-((1H-indol-3-yl)methyl)-9-(4-methoxypyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one', 'HY-13796', 'MS-26941', '2-(1H-Indol-3-ylmethyl)-9-(4-methoxy-2-pyrimidinyl)-2,9-diazaspiro[5.5]undecan-1-one', 'DB-116187', '2,9-Diazaspiro[5.5]undecan-1-one,2-(1H-indol-3-ylMethyl)-9-(4-Methoxy-2-pyriMidinyl)-', '2-(1H-Indole-3-ylmethyl)-9-(4-methoxy-2-pyrimidinyl)-2,9-diazaspiro[5.5]undecane-1-one', 'IPSU', 'IPSU', '1373765-19-5']	405.216475	2.049549999999999	positive	mcebio	pluskal_mce_1D1_A1_id
KFRKRECSIYXARE-HMAPJEAMSA-N	KFRKRECSIYXARE	O=C(O)C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2cc(Cl)c(Cl)cc2)cs1	O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1	4egi-1	['4egi-1', '315706-13-9', '(Z)-4EGI-1', 'H57REU3DHP', 'UNII-H57REU3DHP', 'CHEMBL254578', 'alpha-(2-(4-(3,4-Dichlorophenyl)-2-thiazolyl)hydrazinylidene)-2-nitrobenzenepropanoic acid', 'Benzenepropanoic acid, alpha-((4-(3,4-dichlorophenyl)-2-thiazolyl)hydrazono)-2-nitro-', '4EGI1', '4EGI 1', 'SCHEMBL3334288', '(2e)-2-{2-[4-(3,4-Dichlorophenyl)-1,3-Thiazol-2-Yl]hydrazinylidene}-3-(2-Nitrophenyl)propanoic Acid', '2-((4-(3,4-dichlorophenyl)thiazol-2(3H)-ylidene)hydrazono)-3-(2-nitrophenyl)propanoic acid', 'BCP28021', 'BDBM50018919', 'AKOS016372526', 'AKOS040755630', 'Q27453517', '4EGI1; 4EGI1; 4 EGI1; 4-EGI1; 4 EGI 1; 4-EGI-1', '.ALPHA.-(2-(4-(3,4-DICHLOROPHENYL)-2-THIAZOLYL)HYDRAZINYLIDENE)-2-NITROBENZENEPROPANOIC ACID', 'BENZENEPROPANOIC ACID, .ALPHA.-((4-(3,4-DICHLOROPHENYL)-2-THIAZOLYL)HYDRAZONO)-2-NITRO-', '901787-88-0', '4egi-1', '(Z)-4EGI-1', '901787-88-0']	449.995631	3.924350000000001	both	mcebio	pluskal_mce_1D1_A1_id
LHSBZAWDPSTOEY-UHFFFAOYSA-N	LHSBZAWDPSTOEY	Nc1c(S(=O)(=O)O)cc(Nc2cc(S(N)(=O)=O)ccc2)c2c1C(=O)c1ccccc1C2=O	Nc1c(S(=O)(=O)O)cc(Nc2cc(S(N)(=O)=O)ccc2)c2c1C(=O)c1ccccc1C2=O	NSC117079	['NSC117079', '500363-63-3', '1-amino-9,10-dioxo-4-(3-sulfamoylanilino)anthracene-2-sulfonic acid', 'NSC-117079', 'CHEMBL471225', '1-amino-9,10-dioxo-4-[(3-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid', '1-amino-9,10-dioxo-4-(3-sulfamoylphenylamino)-9,10-dihydroanthracene-2-sulfonic acid', 'Probes1_000352', 'Probes2_000019', 'NCIStruc1_001556', 'NCIStruc2_001807', 'SCHEMBL2781947', 'BDBM50328821', 'CCG-37277', 'NCGC00014173', 'NCI117079', 'AKOS040733876', 'NCGC00014173-02', 'NCGC00097282-01', 'HY-19819', 'MS-28769', 'NCI60_000393', 'CS-0016845', '1-amino-9,10-dihydroanthracene-2-sulfonic acid', '1-amino-4-(3-(aminosulfonyl)anilino)-9,10-dioxo-9,10-dihydro-2-anthracenesulfonic acid', '1-amino-9,10-dioxo-4-(3-sulfamoylphenylamino)-9,10-dihydroanthracene-2-sulfonamide', 'A16894', 'NSC117079', 'NSC117079', '500363-63-3']	473.035142	0.105210000000002	both	mcebio	pluskal_mce_1D1_A2_id
CYVVJSKZRBZHAV-UNZYHPAISA-N	CYVVJSKZRBZHAV	O=C1C(=Cc2ccncc2)CCCC1=Cc1ccncc1	O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1	SC66	['SC66', '871361-88-5', 'SC 66', '(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone', 'MLS000729928', 'SC-66', '(2E,6E)-2,6-Bis(4-pyridinylmethylene)cyclohexanone', 'SMR000308205', '2,6-Bis(pyridin-4-ylmethylene)cyclohexan-1-one', 'C18H16N2O', '18977-41-8', 'SR-01000092925', '(2E,6E)-2,6-bis(4-pyridylmethylene)cyclohexanone', 'MLS004712005', 'CHEMBL1224755', 'SCHEMBL20609252', 'BDBM68089', 'cid_6018993', 'EX-A810', '(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one', 'HMS1621D01', 'HMS2748F19', 'DNDI1417086', 'WJB36188', 'HB1252', 'MFCD05025493', 'AKOS001770289', 'CCG-267209', 'CS-5452', 'SC66, >=98% (HPLC)', 'AC-35423', 'AS-69841', 'HY-19832', 'S5313', 'VU0311109-2', 'A917469', 'J-690372', 'SR-01000092925-1', 'SR-01000092925-3', '(e,e)-2,6-bis(pyridin-4-ylmethylidene)-cyclohexanone', '(2E,6E)-2,6-Bis(pyridin-4-ylmethylene)cyclohexan-1-one', '(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)-1-cyclohexanone', '(2E,6E)-2,6-bis[(pyridin-4-yl)methylidene]cyclohexan-1-one', '6-{[4-(Cyclopropylmethyl)-1-piperazinyl]methyl}-2-(5-fluoro-1H-indol-4-yl)-4-(4-morpholinyl)thieno[3,2-d]pyrimidine', '(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexanone', 'STL231943', '2,6-Bis(4-pyridylmethylene)cyclohexanone', 'EC-000.2525', 'SC66', 'SC66', '871361-88-5']	276.126263	3.587180000000002	positive	mcebio	pluskal_mce_1D1_A2_id
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N	ZGBAJMQHJDFTQJ	Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCC(N(C)C)C3)cc2)cc1	Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CC[C@H](N(C)C)C3)cc2)cc1	Bafetinib	"['Bafetinib', '859212-16-1', 'INNO-406', 'NS-187', 'INNO406', 'INNO 406', 'Bafetinib [USAN:INN]', 'UNII-NVW4Z03I9B', ""(S)-N-(3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide"", 'CNS-9', 'NVW4Z03I9B', 'NS 187', 'CHEMBL206834', 'Bafetinib (USAN)', 'BAFETINIB [USAN]', ""Benzamide, N-(3-((4,5'-bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)-1-pyrrolidinyl)methyl)-3-(trifluoromethyl)-"", 'Bafetinib [INN]', '4-[[(3S)-3-DIMETHYLAMINOPYRROLIDIN-1-YL]METHYL]-N-[4-METHYL-3-[(4-PYRIMIDIN-5-YLPYRIMIDIN-2-YL)AMINO]PHENYL]-3-(TRIFLUOROMETHYL)BENZAMIDE', 'BAFETINIB [MART.]', 'BAFETINIB [WHO-DD]', 'GTPL7906', 'SCHEMBL2684766', 'CHEBI:197107', 'ZGBAJMQHJDFTQJ-DEOSSOPVSA-N', 'DTXSID001006512', 'BCP22045', 'EX-A1534', 'BDBM50178612', 'NSC788186', 'NSC799354', 's1369', 'AKOS032945735', 'CCG-270114', 'CS-5142', 'DB11851', 'NSC-788186', 'NSC-799354', 'NCGC00386698-02', 'NCGC00386698-03', ""(S)-N-(3-(4,5'-bipyrimidin-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide"", 'AS-16314', 'HY-50868', ""n-(3-((4,5'-bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3s)-3-(dimethylamino)-1-pyrrolidinyl)methyl)-3-(trifluoromethyl)benzamide"", ""N-(3-((4,5'-bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide"", 'NS00071676', 'D10202', 'D71165', 'Q799775', 'J-522973', 'Z2216895155', '(S)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide', '4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide', '4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(triluoromethyl)benzamide', ""N-(3-(4',5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL)-4-(((3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)BENZAMIDE"", ""N-[3-(4,5''-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL)BENZAMIDE"", ""N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL)"", ""N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE"", ""N-[3-(4,5'-Bipyrimidin-2-Ylamino)-4-Methylphenyl]-4-{[(3s)-3-(Dimethylamino)pyrrolidin-1-Yl]methyl}-3-(Trifluoromethyl)benzamide"", 'Bafetinib - INNO-406', 'INNO-406; NS-187', 'Bafetinib', 'Bafetinib', '859212-16-1']"	576.257292	3.651930000000003	both	mcebio	pluskal_mce_1D1_A2_id
IZAOBRWCUGOKNH-OAHLLOKOSA-N	IZAOBRWCUGOKNH	CC(c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1	C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1	BMS 299897	['BMS 299897', '290315-45-6', 'BMS-299897', 'CHEMBL247471', 'QK855F579S', '4-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid', 'Benzenebutanoic acid, 2-[(1R)-1-[[(4-chlorophenyl)sulfonyl](2,5-difluorophenyl)amino]ethyl]-5-fluoro-', '(R)-4-(2-(1-(4-chloro-N-(2,5-difluorophenyl)phenylsulfonamido)ethyl)-5-fluorophenyl)butanoic acid', '2-((1R)-1-((4-Chlorophenyl)sulfonyl)(2,5-difluorophenyl) amino)ethyl-5-fluorobenzenebutanoic acid', 'UNII-QK855F579S', 'gamma-Secretase Inhibitor XXIV', 'SCHEMBL6394108', 'CHEBI:94983', 'DTXSID50460039', 'BCP06241', 'EX-A7260', 'BDBM50477339', 'BMS299897', 'NSC762672', 'AKOS024457319', 'CCG-222540', 'CS-1339', 'NSC-762672', 'NCGC00346875-01', 'NCGC00346875-03', '2-[(1R)-1-[[(4-Chlorophenyl)sulfonyl](2,5-difluorophenyl)amino]ethyl]-5-fluoro-benzenebutanoic acid', 'HY-50883', 'MS-29503', 'F84933', 'J-017364', 'BRD-K02950022-001-01-1', 'Q27166744', '2-((1r)-1-(((4-chlorophenyl)sulfonyl)(2,5-difluorophenyl)amino)ethyl)-5-fluorobenzenebutanoic acid', '2-[(1R)-1-[[(4-Chlorophenyl)sulfonyl](2,5-difluorophenyl)amino]ethyl-5-fluorobenzenebutanoic acid', 'BMS 299897', 'BMS 299897', '290315-45-6']	511.083191	5.5230600000000045	negative	mcebio	pluskal_mce_1D1_A2_id
HPHUVLMMVZITSG-UHFFFAOYSA-N	HPHUVLMMVZITSG	CCC(C(N)=O)N1CCCC1=O	CCC(C(N)=O)N1CCCC1=O	Etiracetam	['Etiracetam', '33996-58-6', '2-(2-oxopyrrolidin-1-yl)butanamide', 'UCB 6474', 'Etiracetam [INN]', 'UCB-6474', 'DTXSID5046510', '230447L0GL', 'NCGC00165970-01', 'DTXCID3026510', 'Etiracetamum', '(R)-Levetiracetam', 'Etiracetamum [INN-Latin]', 'CAS-33996-58-6', 'alpha-Ethyl-2-oxo-1-pyrrolidineacetamide', 'UNII-230447L0GL', 'Salbutamol Impurity P', '1-Pyrrolidineacetamide, alpha-ethyl-2-oxo-', '(+-)-alpha-Ethyl-2-oxo-1-pyrrolidineacetamide', 'SCHEMBL373194', 'CHEMBL1400561', 'HY-B0106A', 'CHEBI:176724', 'HPHUVLMMVZITSG-UHFFFAOYSA-N', 'HMS3369E01', 'HMS3393D07', 'HMS3657M11', 'BCP33705', 'Tox21_112273', '2-(2-oxo-1-pyrrolidinyl)butanamide', 'MFCD00868507', 'AKOS005066190', 'Tox21_112273_1', 'AB13957', 'DB11868', 'SB47521', '2-(2-Oxo-pyrrolidin-1-yl)-butyramide', 'NCGC00165970-02', 'NCGC00186028-02', 'AS-16019', 'alpha-ethyl-2-oxo-1-pyrrolidine acetamide', 'CS-0016496', 'FT-0602577', 'FT-0630576', 'FT-0670771', 'NS00076338', 'E98663', 'EN300-297582', 'A822033', '(.+/-.)-.alpha.-Ethyl-2-oxo-1-pyrrolidineacetamide', '1-PYRROLIDINEACETAMIDE, .ALPHA.-ETHYL-2-OXO-', 'Q15408406', 'Z1037380162', '(+/-)-.ALPHA.-ETHYL-2-OXO-1-PYRROLIDINEACETAMIDE', 'etiracetam, R-isomer;Levetiracetam Impurity D;(R)-2-(2-Oxopyrrolidin-1-yl)butanamide', 'Levetiracetam-d3 (contains d0)', 'Levetiracetam-[d3]', 'STL451019', '2-(2-oxopyrrolidin-1-yl)butanimidic acid', 'B0215-473717', 'Etiracetam', 'Etiracetam', '33996-58-6']	170.105528	-0.1272999999999999	missing	mcebio	pluskal_mce_1D1_A2_id
RDJGLLICXDHJDY-UHFFFAOYSA-N	RDJGLLICXDHJDY	CC(C(=O)O)c1cc(Oc2ccccc2)ccc1	CC(C(=O)O)c1cc(Oc2ccccc2)ccc1	fenoprofen	['fenoprofen', '2-(3-Phenoxyphenyl)propanoic acid', '29679-58-1', '31879-05-7', 'Fenoprofenum', 'Nalfon', 'Fenoprofene', 'Fenoprofeno', '2-(3-Phenoxyphenyl)propionic acid', '(+/-)-Fenoprofen', '(+-)-m-Phenoxyhydratropic acid', 'alpha-Methyl-3-phenoxybenzeneacetic acid', '2-(m-phenoxyphenyl)propionic acid', '(+-)-2-(3-Phenoxyphenyl)propionic acid', 'alpha-(m-phenoxyphenyl)propionic acid', '3-Phenoxyhydratropic acid', 'Lilly-53858', 'Fenoprofene [INN-French]', 'Fenoprofenum [INN-Latin]', 'Fenoprofeno [INN-Spanish]', 'CHEBI:5004', 'HSDB 3328', 'UNII-RA33EAC7KY', 'Lilly 53858', 'RA33EAC7KY', 'EINECS 250-850-3', 'NSC-757813', 'BRN 2118687', 'Fenoprofen calcium hydrate', 'Benzeneacetic acid, alpha-methyl-3-phenoxy-, (+-)-', '(+/-)-m-phenoxyhydratropic acid', 'Benzeneacetic acid, alpha-methyl-3-phenoxy-', 'EINECS 249-770-1', 'DL-2-(3-phenoxyphenyl)propionic acid', '2-[3-(phenyloxy)phenyl]propanoic acid', 'CHEMBL1297', 'Feneprofen calcium salt dihydrate', 'DTXSID9023045', 'MFCD00072027', 'NSC 757813', 'Fenoprofen calcium salt dihydrate', '(2R)-2-(3-phenoxyphenyl)propanoic acid', 'Fenoprofene (INN-French)', 'Fenoprofenum (INN-Latin)', 'Fenoprofeno (INN-Spanish)', 'Lilly 53838', 'Benzeneacetic acid, .alpha.-methyl-3-phenoxy-, (.+/-.)-', 'Fenoprofen (USAN/INN)', 'UNM-0000306101', 'Hydratropic acid, m-phenoxy-, (+-)-', 'Fenoprofen [USAN:INN:BAN]', 'Spectrum_001252', 'Benzeneacetic acid, ?-methyl-3-phenoxy-', 'Benzeneacetic acid, |A-methyl-3-phenoxy-', 'FENOPROFEN [MI]', 'FENOPROFEN [INN]', 'Prestwick0_000754', 'Prestwick1_000754', 'Prestwick2_000754', 'Prestwick3_000754', 'Spectrum2_001391', 'Spectrum3_000910', 'Spectrum4_001009', 'Spectrum5_001311', 'FENOPROFEN [HSDB]', 'FENOPROFEN [USAN]', '3-phenoxy-hydratropic acid', 'FENOPROFEN [VANDF]', 'Epitope ID:139975', 'SCHEMBL3797', 'FENOPROFEN [WHO-DD]', 'BSPBio_000768', 'KBioGR_001477', 'KBioSS_001732', 'DivK1c_000848', 'SPECTRUM1501011', 'SPBio_001402', 'SPBio_002707', 'BPBio1_000846', 'DTXCID503045', 'GTPL4820', 'BDBM54705', 'HMS502K10', 'HY-B1456A', 'KBio1_000848', 'KBio2_001732', 'KBio2_004300', 'KBio2_006868', 'KBio3_001860', 'M01AE04', 'cid_16219353', 'NINDS_000848', 'HMS1921B19', 'HMS2090G18', 'HMS2092B07', 'Pharmakon1600-01501011', '2-(3-phenoxyphenyl)-propionic acid', '(.+/-.)-m-Phenoxyhydratropic acid', 'CCG-39009', 'NSC757813', '2-(3-Phenoxy-phenyl)-propionic acid', '2-(3-Phenoxyphenyl)propanoic acid #', 'AKOS005256238', 'alpha-(m-phenoxyphenyl)-propionic acid', 'CS-W019775', 'DB00573', '(+-)-M-PHENOXYHYDROTROPIC ACID', 'IDI1_000848', '3-(4-Phenoxyphenyl)propionic acid,98%', 'NCGC00094887-01', 'NCGC00094887-02', 'NCGC00094887-03', 'AS-30559', 'SBI-0051632.P002', '(+/-)-2-(3-Phenoxyphenyl)propionic acid', 'Hydratropic acid, m-phenoxy-, (.+/-.)-', 'AB00052197', 'NS00003905', 'Benzeneacetic acid, .alpha.-methyl-3-phenoxy-', 'C06997', 'D02350', 'EN300-124340', 'AB00052197-04', 'AB00052197_05', 'AB00052197_06', 'A875776', 'calcium;2-(3-phenoxyphenyl)propanoic acid;hydrate', 'calcium;2-(3-phenoxyphenyl)propionic acid;hydrate', 'SR-05000001767', 'ALPHA-DL-2-(3-PHENOXYPHENYL)PROPIONIC ACID', 'J-018559', 'Q2555245', 'SR-05000001767-1', 'Di-benzeneacetate, .alpha.-methyl-3-phenoxy-, calcium salt, dihydrate', 'Fenoprofen calcium', '34597-40-5', 'BBL100921', 'STL554715', 'DS-017185', 'Benzeneacetic acid, a-methyl-3-phenoxy-, (as)-', '71720-56-4', 'Fenoprofen (Calcium hydrate)', 'Fenoprofen calcium salt hydrate', 's3027', 'AKOS025311090', 'CCG-270042', 'D82996', 'Fenoprofen calcium;Phenyloxy brufen,calcium salt', 'fenoprofen', 'Fenoprofen (Calcium hydrate)', '71720-56-4']	242.094294	2.687470000000001	missing	mcebio	pluskal_mce_1D1_A2_id
RCYPVQCPYKNSTG-UHFFFAOYSA-N	RCYPVQCPYKNSTG	N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1	N#CC(c1nc(NCCc2cnccc2)ncc1)c1nc2ccccc2s1	AS601245	['AS601245', '345987-15-7', 'AS-601245', '1,3-benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile', '2-(benzo[d]thiazol-2-yl)-2-(2-((2-(pyridin-3-yl)ethyl)amino)pyrimidin-4-yl)acetonitrile', '2-(1,3-benzothiazol-2-yl)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile', 'Y9A2N9O85G', 'UNII-Y9A2N9O85G', '(2s)-1,3-Benzothiazol-2-Yl{2-[(2-Pyridin-3-Ylethyl)amino]pyrimidin-4-Yl}ethanenitrile', 'AS 601245', 'SCHEMBL186278', 'CHEMBL406703', 'CHEBI:91345', 'EX-A634', 'DTXSID401026023', 'HMS3265G01', 'HMS3265G02', 'HMS3265H01', 'HMS3265H02', 'HMS3265O01', 'BCP32871', 'VNA98715', 'BDBM50169959', 'MFCD07772196', 'AKOS026750437', 'CS-4974', 'NCGC00346953-01', 'BS-16634', 'HY-11010', 'FT-0761897', 'A912253', 'AS-601245; AS 601245', 'BRD-A60245366-001-01-1', 'Q27163222', 'Z3064248397', '2-Benzothiazoleacetonitrile, alpha-(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)-', '(Z)-2-(Benzo[d]thiazol-2(3H)-ylidene)-2-(2-((2-(pyridin-3-yl)ethyl)amino)pyrimidin-4-yl)acetonitrile', '[3H-Benzothiazol-(2Z)-ylidene]-[2-(2-pyridin-3-yl-ethylamino)-pyrimidin-4-yl]-acetonitrile', '2-(benzo[d]thiazol-2(3H)-ylidene)-2-(2-(2-(pyridin-3-yl)ethylamino)pyrimidin-4-yl)acetonitrile', '2-BENZOTHIAZOLEACETONITRILE, .ALPHA.-(2-((2-(3-PYRIDINYL)ETHYL)AMINO)-4-PYRIMIDINYL)-', 'JN5', 'DB-014696', 'AS601245', 'AS601245', '345987-15-7']	372.115716	2.818220000000001	both	mcebio	pluskal_mce_1D1_A2_id
SSZHESNDOMBSRV-UHFFFAOYSA-N	SSZHESNDOMBSRV	CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnc(OCCN(C)C)cc3)c2n1	CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnc(OCCN(C)C)cc3)c2n1	1059070-10-8	['1059070-10-8', 'DSR-6434', 'DSR 6434', '6-Amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7,9-dihydro-8H-purin-8-one', '8YBW739LJ0', 'CHEMBL2315158', '6-amino-2-(butylamino)-9-((6-(2-(dimethylamino)ethoxy)pyridin-3-yl)methyl)-7,9-dihydro-8h-purin-8-one', '6-Amino-2-(butylamino)-9-((6-(2-(dimethylamino)ethoxy)-3-pyridinyl)methyl)-7,9-dihydro-8H-purin-8-one', '8H-Purin-8-one, 6-amino-2-(butylamino)-9-((6-(2-(dimethylamino)ethoxy)-3-pyridinyl)methyl)-7,9-dihydro-', '6-amino-2-(butylamino)-9-({6-[2-(dimethylamino)ethoxy]pyridin-3-yl}methyl)-7H-purin-8-one', '6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]pyridin-3-yl]methyl]-7H-purin-8-one', 'UNII-8YBW739LJ0', 'SCHEMBL1146577', 'SCHEMBL13448863', 'BDBM50425234', 'MFCD30182245', 'AKOS025147319', 'NCGC00387452-01', 'BS-14261', 'SY347007', 'HY-110120', 'CS-0032972', 'D80530', '6-Amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]pyridin-3-yl]methyl]-7H-purin-8(9H)-one', '1059070-10-8', 'DSR-6434', '1059070-10-8']	400.233522	0.4906300000000023	both	mcebio	pluskal_mce_1D1_A2_id
HRDQQHUKUIKFHT-UHFFFAOYSA-N	HRDQQHUKUIKFHT	Cc1cc(C)c(CNC(=O)c2c3c(C)cn(C(C)C)c3cc(-c3cnc(N4CCN(C)CC4)cc3)c2)c(=O)[nH]1	Cc1cc(C)c(CNC(=O)c2c3c(C)cn(C(C)C)c3cc(-c3cnc(N4CCN(C)CC4)cc3)c2)c(=O)[nH]1	GSK503	['GSK503', '1346572-63-1', 'GSK-503', 'N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-3-methyl-6-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide', 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-propan-2-ylindole-4-carboxamide', 'GSK-503?EZH2 inhibitor', 'SCHEMBL2595868', 'CHEMBL3909511', 'EX-A613', 'HRDQQHUKUIKFHT-UHFFFAOYSA-N', 'BCP15520', 'GSK2635503C', 'MFCD28405142', 's7804', 'AKOS026750204', 'CCG-269894', 'SB19708', 'AC-30935', 'AS-77300', 'HY-12856', 'FT-0700173', 'A857233', 'J-690138', 'N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-3-methyl-6-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1 H-indole-4-carboxamide', 'N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-3-methyl-6-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide;GSK503', 'N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-(propan-2-yl)-1H-indole-4-carboxamide', 'DA-45878', 'GSK503', 'GSK503', '1346572-63-1']	526.305624	4.0168500000000025	positive	mcebio	pluskal_mce_1D1_A2_id
XGOYIMQSIKSOBS-UHFFFAOYSA-N	XGOYIMQSIKSOBS	Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2	Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2	Vadimezan	['Vadimezan', 'DMXAA', '117570-53-3', '5,6-Mexaa', '5,6-Dimethylxantheonone-4-acetic Acid', '2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid', 'DMXAA (Vadimezan)', 'AS-1404', 'ASA-404', '5,6-Dimethylxanthenone-4-acetic acid', 'ASA404', 'NSC-640488', 'Dimethyloxoxanthene acetic acid', '9H-Xanthene-4-acetic acid, 5,6-dimethyl-9-oxo-', 'Vadimezan [INN]', '5,6-dimethylxanthenoneacetic acid', '5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic acid', 'Vadimezan (DMXAA)', 'NSC 640488', '(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid', '(5,6-Dimethyl-9-oxo-xanthen)-4-acetic acid', 'CHEBI:75934', '2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid', 'AS 1404', '(5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)-acetic acid', 'MFCD00870555', '0829J8133H', '(5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid', 'ASA 404', '6-MeXAA', '5,6-Dimethyl xanthenone acetic acid', 'AS1404', 'vadimezanum', '4qxo', '4qxq', '4qxr', 'UNII-0829J8133H', '9H-Xanthene-4-aceticacid, 5,6-dimethyl-9-oxo-', '1YE', '5,6-dimethylxanthenone-4-acetic acid (DMXAA)', 'EC 700-141-4', 'R-1564', 'VADIMEZAN [WHO-DD]', 'MLS006011075', 'CHEMBL71263', 'SCHEMBL111183', 'DTXSID2040949', 'EX-A010', 'XGOYIMQSIKSOBS-UHFFFAOYSA-N', 'BCPP000255', 'HMS3654J22', 'BCP01949', 'BDBM50511078', 'NSC828317', 'DMXAA, >=98% (HPLC), solid', 'AKOS015918030', 'BCP9000616', 'CCG-267263', 'CS-5277', 'DB06235', 'NSC-828317', 'SB19392', 'NCGC00165783-01', 'NCGC00165783-02', 'NCGC00165783-04', 'AC-24559', 'AS-16852', 'HY-10964', 'SMR004702863', 'D5235', 'FT-0630255', 'NS00005518', 'S1537', 'SW219898-1', 'EN300-396606', 'J-003637', 'J-516547', 'Q7908310', '5,6-Dimethyl-9-oxo-9H-xanthene-4-aceticacid;DMXAA,ASA404', '5,6-Dimethylxanthenone-4-acetic acid; 5,6-Dimethylxantheonone-4-acetic Acid', 'ACT07556', 'DMXAA; ASA-404', 'Vadimezan', 'Vadimezan', '117570-53-3']	282.089209	3.069060000000001	positive	mcebio	pluskal_mce_1D1_A2_id
JNUGFGAVPBYSHF-UHFFFAOYSA-N	JNUGFGAVPBYSHF	N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1	N#Cc1ccc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1	L-778123	['L-778123', '183499-57-2', 'L-778123 free base', '4-((5-((4-(3-chlorophenyl)-3-oxopiperazin-1-yl)methyl)-1H-imidazol-1-yl)methyl)benzonitrile', '4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE', '31ZXM8ZKQ3', 'CHEMBL279433', '183499-57-2 (free base)', 'Benzonitrile, 4-((5-((4-(3-chlorophenyl)-3-oxo-1-piperazinyl)methyl)-1H-imidazol-1-yl)methyl)-', 'UNII-31ZXM8ZKQ3', 'C22H20ClN5O', 'L-778,123 free base', 'SCHEMBL1683541', 'L-778,123 (free base)', '1s63', '1s64', 'CHEBI:180478', 'DTXSID501031253', 'BDBM50097071', 'AKOS037652409', 'DB07227', '4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile', 'DS-20244', 'HY-16273', 'CS-0006277', 'FT-0743416', 'NS00072632', 'Q27096452', 'MFCD00951568', '1-(3-chlorophenyl)-4-[1-(4-cyanobenzyl)-5-imidazolyl methyl]-2-piperazinone', 'DA-08984', '253863-00-2', 'L-778123 (hydrochloride)', 'L-778123 hydrochloride', 'L-778123 Hcl', 'L-778,123', 'L 778123', 'l-778123hcl', 'L778123 hydrochloride', 'L 778,123', '4-((5-((4-(3-Chlorophenyl)-3-oxo-1-piperazinyl)methyl)-1H-imidazol-1-yl)methyl)benzonitrile hydrochloride', '2A2059P49U', 'Benzonitrile, 4-((5-((4-(3-chlorophenyl)-3-oxo-1-piperazinyl)methyl)-1H-imidazol-1-yl)methyl)-, monohydrochloride', '253863-00-2 (HCl)', 'L778123', '4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride', '4-((5-((4-(3-Chlorophenyl)-3-oxopiperazin-1-yl)methyl)-1H-imidazol-1-yl)methyl)benzonitrile hydrochloride', '4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile hydrochloride', 'UNII-2A2059P49U', 'Benzonitrile, 4-[[5-[[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]methyl]-1H-imidazol-1-yl]methyl]-, monohydrochloride', 'L 778123 hydrochloride', 'L-778,123 hydrochloride', 'SCHEMBL7195543', 'CHEMBL4297396', 'DTXSID60180034', 'EX-A748', 'CHEBI:177371', 'BCP17750', 'L-778,123 HCl', 'HY-16273A', 'MFCD09970379', 'AKOS022179423', 'CS-5280', 'AC-36814', 'AS-47972', 'FT-0700272', 'F17426', 'A905149', 'J-690271', 'Q27254458', '4-[[5-[[4-(3-Chlorophenyl)-3-oxo-1-piperazinyl]methyl]-1H-imidazol-1-yl]methyl]benzonitrile monohydrochloride', 'BENZONITRILE, 4-((5-((4-(3-CHLOROPHENYL)-3-OXO-1-PIPERAZINYL)METHYL)-1H-IMIDAZOL-1-YL)METHYL)-, HYDROCHLORIDE (1:1)', 'L-778123', 'L-778123 (hydrochloride)', '253863-00-2']	405.135638	2.760540000000001	both	mcebio	pluskal_mce_1D1_A3_id
JMEYDSHPKCSIJC-UHFFFAOYSA-N	JMEYDSHPKCSIJC	CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1	CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1	AZD3514	['AZD3514', '1240299-33-5', 'AZD-3514', '1-(4-(2-(4-(1-(3-(Trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl)phenoxy)ethyl)piperazin-1-yl)ethanone', 'CS-1443', '127DSS8X7J', 'CHEMBL2346976', 'AZD 3514 [WHO-DD]', '1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-1-yl]ethanone', 'Ethanone, 1-(4-(2-(4-(1-(7,8-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-b)pyridazin-6-yl)-4-piperidinyl)phenoxy)ethyl)-1-piperazinyl)-', 'UNII-127DSS8X7J', 'SCHEMBL3056463', 'DTXSID80677133', 'HMS3652H18', 'AZD 3514', 'BCP07896', 'EX-A1806', 'BDBM50432188', 'NSC765776', 's7040', 'AKOS027422738', 'CCG-264708', 'NSC-765776', 'SB19559', 'NCGC00386284-02', 'NCGC00386284-05', 'AC-35907', 'HY-16079', 'MS-29635', 'FT-0735650', 'SW219684-1', 'F84948', 'Z2037280630', '1-{4-[2-(4-{1-[3-(Trifluoromethyl)-7,8-dihydro[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one', '6-(4-{4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl}piperidin-1-yl)-3-(trifluoromethyl)-7,8-dihydro[1,2,4]triazolo[4,3-b]pyridazine', 'DA-35308', 'AZD3514', 'AZD3514', '1240299-33-5']	519.256958	2.200659999999999	both	mcebio	pluskal_mce_1D1_A3_id
SQZJGTOZFRNWCX-UHFFFAOYSA-N	SQZJGTOZFRNWCX	O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2c(N3CCCC3)cc(C(F)(F)F)cc2)CC1	O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2c(N3CCCC3)cc(C(F)(F)F)cc2)CC1	ABX-1431	['ABX-1431', '1446817-84-0', '1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)benzyl)piperazine-1-carboxylate', 'ELCUBRAGISTAT', 'ABX1431', 'FB39E94UXK', '1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate', '1,1,1,3,3,3-Hexafluoropropan-2-yl-4-[[2-(pyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate', '1-Piperazinecarboxylic acid, 4-((2-(1-pyrrolidinyl)-4-(trifluoromethyl)phenyl)methyl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester', 'UNII-FB39E94UXK', 'ELCUBRAGISTAT [INN]', 'CHEMBL3945728', 'SCHEMBL15100632', 'GTPL10062', 'SQZJGTOZFRNWCX-UHFFFAOYSA-N', 'BDBM180052', 'US9133148, 9aq', 'ABX 1431', 'BCP29967', 'EX-A2760', 'ABX1431;ABX 1431', 'ABX-1431?', 's8823', 'AKOS037515667', 'compound 28 [PMID: 30067909]', 'compound 9aq [WO2013103973A1]', 'AC-35611', 'BA167497', 'BS-15747', 'example 82 [WO2013103973A1]', 'HY-117632', 'CS-0066666', '4-(trifluoromethyl)phenyl]methyl]piperazine-1-', 'D80627', 'Z3692177058', '1,1,1,3,3,3-Hexafluoropropan-2-yl-4-[[2-(pyrrolidin-1-yl)-', 'ABX-1431', 'ABX-1431', '1446817-84-0']	507.156831	4.562970000000004	positive	mcebio	pluskal_mce_1D1_A3_id
KBVFRXIGQQRMEF-UHFFFAOYSA-N	KBVFRXIGQQRMEF	c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1	c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1	55778-02-4	"['55778-02-4', 'WZ811', 'WZ 811', 'WZ-811', ""N,N'-(1,4-phenylenebis(methylene))bis(pyridin-2-amine)"", 'N1,N4-Di-2-pyridinyl-1,4-benzenedimethanamine', 'N-[[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]pyridin-2-amine', ""N,N'-(1,4-Phenylenebis(methylene))-bis(pyridin-2-amine)"", 'CHEMBL237830', 'C18H18N4', 'N-[(4-{[(Pyridin-2-yl)amino]methyl}phenyl)methyl]pyridin-2-amine', 'N-({4-[(PYRIDIN-2-YLAMINO)METHYL]PHENYL}METHYL)PYRIDIN-2-AMINE', 'MFCD18086914', 'SCHEMBL589266', ""N,N'-(1,4-phenylenebis(methylene))dipyridin-2-amine"", 'DTXSID10468697', 'EX-A116', 'HMS3651F10', 'HMS3750C15', 'BCP06492', 'BDBM50225415', 's2912', 'AKOS024457893', 'CCG-267383', '1,4-bis(pyridine-2-aminomethyl)benzene', 'AC-32781', 'AS-16967', 'HY-15478', 'WZ811, >=98% (HPLC)', 'FT-0700332', 'SW219530-1', 'W0017', ""N,N''-di-2-pyridinyl-1,4-benzenedimethanamine"", ""N,N''-(Benzene-1,4-diyldimethanediyl)dipyridin-2-amine"", 'DA-42093', ""N,N'-[1,4-Phenylenebis(methylene)]di(2-pyridinamine)"", '55778-02-4', 'WZ811', '55778-02-4']"	290.153147	2.830160000000001	positive	mcebio	pluskal_mce_1D1_A3_id
QEFAQIPZVLVERP-UHFFFAOYSA-N	QEFAQIPZVLVERP	NC(=O)Cc1c(N)c(C(=O)c2ccccc2)ccc1	NC(=O)Cc1c(N)c(C(=O)c2ccccc2)ccc1	Nepafenac	['Nepafenac', '78281-72-8', 'Nevanac', '2-(2-Amino-3-benzoylphenyl)acetamide', '2-Amino-3-benzoylbenzeneacetamide', 'Ilevro', 'AHR-9434', 'AL 6515', 'AL-6515', 'AHR 9434', 'Benzeneacetamide, 2-amino-3-benzoyl-', 'nepafenaco', 'nepafenacum', 'CHEBI:75922', 'UNII-0J9L7J6V8C', '0J9L7J6V8C', 'DTXSID0048638', 'DTXCID7028564', 'MFCD08067732', 'AHR 9434;AL 6515', 'NCGC00185741-01', 'NEPAFENAC (MART.)', 'NEPAFENAC [MART.]', 'NEPAFENAC (USP-RS)', 'NEPAFENAC [USP-RS]', 'Nepafenac [USAN]', 'Amfenac amide', 'SMR002529588', 'CAS-78281-72-8', 'Nepafenac [USAN:INN:BAN:JAN]', '2-amino-3-benzoyl-benzeneacetamide', 'Nevanac (TN)', '2-(2-amino-3-benzoyl-phenyl)acetamide', '2-[2-amino-3-(benzoyl)phenyl]acetamide', 'NEPAFENAC [INN]', 'NEPAFENAC [JAN]', 'NEPAFENAC [MI]', 'NEPAFENAC [VANDF]', 'NEPAFENAC [WHO-DD]', 'CHEMBL1021', 'SCHEMBL93835', 'NEPAFENAC [EMA EPAR]', 'MLS003915618', 'MLS004774140', 'MLS006010644', 'Nepafenac (JAN/USAN/INN)', 'GTPL7564', 'NEPAFENAC [ORANGE BOOK]', 'Nepafenac, >=98% (HPLC)', 'S01BC10', 'QEFAQIPZVLVERP-UHFFFAOYSA-N', '2-Amino-3-benzoyl-phenylacetamide', 'HMS3654P07', 'HMS3884E07', 'AMY10899', 'BCP21333', 'EX-A1350', 'WZB81453', 'Tox21_112985', 'BDBM50228731', 's1255', 'AKOS005146108', 'Tox21_112985_1', 'AC-6949', 'CCG-267004', 'CS-0899', 'DB06802', 'NCGC00185741-02', 'AS-19176', 'HY-17357', '2-Amino-3-benzoylbenzeneacetamide;Nepafenac', 'FT-0603701', 'N0932', 'NS00006647', 'SW219197-1', 'A26218', 'D05143', 'AB01274763-01', 'AB01274763_02', 'EN300-7418512', 'A890381', 'Q684379', 'SR-01000931908', 'J-507774', 'SR-01000931908-2', 'BRD-K04112579-001-02-1', 'Nepafena', 'ACT02914', 'STL451069', '2-(2-Amino-3-benzoyl-phenyl)-acetamide', '2-[2-amino-3-(phenylcarbonyl)phenyl]acetamide', 'AHR 9434; AL 6515', 'Nepafenac', 'Nepafenac', '78281-72-8']	254.105528	0.9828599999999996	missing	mcebio	pluskal_mce_1D1_A3_id
DVYASSBBADJRAS-UHFFFAOYSA-N	DVYASSBBADJRAS	COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1	COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1	W54011	['W54011', 'CHEMBL1628668', 'GTPL581', 'SCHEMBL1843335', 'DVYASSBBADJRAS-UHFFFAOYSA-N', 'EX-A7606', 'BDBM50462086', 'NCGC00387773-01', '405097-49-6', 'N-[(4-dimethylaminophenyl)methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide', 'Q27089210', 'N-[(4-dimethylaminophenyl)methyl]-N-(4-isopropylphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-carboxamide', 'N-[(4-Dimethylaminophenyl)methyl]-N-(4-isopropylphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxamide', 'W 54011', 'N-(4-Isopropylphenyl)-N-[4-(dimethylamino)benzyl]-7-methoxytetralin-1-carboxamide', '405098-33-1', 'W-54011', 'C5a Receptor Antagonist, W-54011', 'N-[[4-(DIMETHYLAMINO)PHENYL]METHYL]-1,2,3,4-TETRAHYDRO-7-METHOXY-N-[4-(1-METHYLETHYL)PHENYL]-1-NAPHTHALENECARBOXAMIDE HYDROCHLORIDE', 'N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide', 'N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;hydrochloride', 'N-((4-Dimethylaminophenyl)methyl)-N-(4-isopropylphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-carboxamide, HCl', 'SCHEMBL2030327', 'CHEMBL5092226', 'DTXSID50415509', 'W-54011 HCl', 'EX-A5753', 'HY-16992A', 'AKOS027383655', 'CS-4889', 'MS-29162', 'FT-0693687', 'F85264', 'n-((4-(dimethylamino)phenyl)methyl)-1,2,3,4-tetrahydro-7-methoxy-n-(4-(1-methylethyl)phenyl)-1-naphthalenecarboxamide hcl', 'N-(4-(Dimethylamino)benzyl)-N-(4-isopropylphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxamide hydrochloride, AldrichCPR', 'N-[(4-dimethylaminophenyl)methyl]-N-(4-isopropylphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxamide hydrochloride', 'W54011', 'W-54011', '405098-33-1']	456.277678	5.095430000000006	positive	mcebio	pluskal_mce_1D1_A3_id
RCOBKSKAZMVBHT-TVQRCGJNSA-N	RCOBKSKAZMVBHT	CC1NC(C)(C)COC1(O)c1cc(Cl)ccc1	C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1	Radafaxine	['Radafaxine', '192374-14-4', '(S,S)-Hydroxy Bupropion', 'Radafaxine [INN]', '(2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholin-2-ol', '2-Morpholinol, 2-(3-chlorophenyl)-3,5,5-trimethyl-, (2S,3S)-', 'CHEMBL1172928', 'GW 353162', '233600-52-7', 'Q47741214K', 'Hydroxybupropion (as (RS,RS)-cyclic Hemiketal)', 'UNII-Q47741214K', 's,s-hydroxybupropion', 'SCHEMBL48964', 'RCOBKSKAZMVBHT-TVQRCGJNSA-N', 'DTXSID501318447', '(+)-(2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinol', 'BDBM50322532', 'AKOS030254719', 'DB11790', 'J-012438', 'Q1485208', '2-Morpholinol, 2-(3-chlorophenyl)-3,5,5-trimethyl-, (2S-cis)-', '(s,s)-hydroxybupropion', '106083-71-0', 'Radafaxine (hydrochloride)', 'Radafaxine hydrochloride', 'Radafaxine HCl', '(2S,3S)-Hydroxybupropion hydrochloride', 'GW-353162A', 'Radafaxine Hydrochloride [USAN]', 'GW353162A', 'SYD411HZ3S', '(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol;hydrochloride', 'Radafaxine hydrochloride (USAN)', '(+)-(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol', '(2S,3S)-2-(3-CHLORO-PHENYL)-3,5,5-TRIMETHYL-MORPHOLIN-2-OL HYDROCHLORIDE', 'UNII-SYD411HZ3S', 'GW-353162A;BW-306U', 'MFCD10565921', '(+)-(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethyl-2-morpholinol hydrochloride', 'SCHEMBL1685503', 'CHEMBL2107365', 'DTXSID90909896', 'CS-3815', 'GW 353162A', 'HY-17590', 'MS-24171', 'DB-024969', 'D05692', 'Q27289464', '(2S,3S)-Hydroxybupropion hydrochloride, >=98% (HPLC)', '(2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinol', '(2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholin-2-ol hydrochloride', '(+)-(2S, 3S)-2-(3-chlorophenyl)-3,5,5-trimethyl-2-morpholinol hydrochloride', '(+)-(2s,3s)-2-(3-chlorophenyl)-3,5,5-trimethyl-2-morpholinol hydrochloride salt', '(+)-(2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethylmorpholin-2-ol hydrochloride', '2-(3-Chlorophenyl)-3,5,5-trimethylmorpholin-2-ol--hydrogen chloride (1/1)', '2-Morpholinol, 2-(3-chlorophenyl)-3,5,5-trimethyl-, hydrochloride, (2S,3S)-', '233600-53-8', 'GW-353162A; BW-306U', 'Radafaxine', 'Radafaxine (hydrochloride)', '106083-71-0']	255.102606	2.21729	positive	mcebio	pluskal_mce_1D1_A3_id
ZNOVTXRBGFNYRX-ABLWVSNPSA-N	ZNOVTXRBGFNYRX	CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	5-METHYLTETRAHYDROFOLIC ACID	['5-METHYLTETRAHYDROFOLIC ACID', '134-35-0', 'Prefolic A', 'Methyl folate', '(2S)-2-(4-(((2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid', '5-Methyltetrahydrofolate', 'TYK22LML8F', 'n5-methyltetrahydrofolic acid', 'MEFOLIC ACID', 'n5-methyltetrahydrofolate', '5-methyl-tetrahydrofolate', 'N5-Methyltetrahydropteroylglutamate', '5-methyltetrahydropteroylglutamic acid', '5-Methyltetrahydropteroylglutamate', '5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID', '5-methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid', 'N5-Methyl-tetrahydrofolic acid', '5-Methyl THF', '(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid', 'CH3-FH4', 'L-Glutamic acid, N-(4-(((2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-', 'UNII-TYK22LML8F', 'DTXSID4048278', '5-Methyl terahydrofolic acid', 'N(sup 5)-Methyltetrahydrofolate', '5-Methyltetrahydropteroyl monoglutamate', 'n-methyltetrahydrofolate', 'N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid', '5-Methyl THF5-Methyl THF', 'SCHEMBL4727836', 'CHEMBL1221561', 'DTXCID9028253', 'N(5)-methyl-tetrahydrofolic acid', 'MFCD00900533', 'AKOS030242298', 'DB04789', '(4-(((2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamic acid', '5-METHYLTETRAHYDROFOLATE [WHO-DD]', 'AS-77480', '5-METHYLTETRAHYDROFOLIC ACID [DSC]', 'HY-113046', 'CS-0059429', 'C90397', 'A806767', 'W-201118', 'Q27290485', '(2S)-2-(4-(((2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioicacid', '(2S)-2-(4-((2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methylamino)benzamido)pentanedioic acid', '(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid', 'N-(4-(((2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamic acid', '5-METHYLTETRAHYDROFOLIC ACID', '5-Methyltetrahydrofolic acid', '134-35-0']	459.186632	-0.9349599999999958	missing	mcebio	pluskal_mce_1D1_A3_id
SNEQASFEVWLKOJ-LUAWRHEFSA-N	SNEQASFEVWLKOJ	CC(=CC(=O)c1ccc(Cl)cc1)Nc1cc(O)ccc1	C/C(=C/C(=O)c1ccc(Cl)cc1)Nc1cc(O)ccc1	SMER18	['SMER18', '944153-47-3', '(Z)-1-(4-Chlorophenyl)-3-(3-hydroxyphenylamino)but-2-en-1-one', '(Z)-1-(4-chlorophenyl)-3-(3-hydroxyanilino)but-2-en-1-one', '(2Z)-1-(4-CHLOROPHENYL)-3-[(3-HYDROXYPHENYL)AMINO]BUT-2-EN-1-ONE', 'Cambridge id 5939808', 'CHEMBL1240890', 'AKOS030527028', 'CS-4932', 'HY-18672', 'MS-24110', 'BIM-0038025.P001', 'PK04_181106', 'F85271', 'SR-01000223933', 'SR-01000223933-1', 'SMER18', 'SMER18', '944153-47-3']	287.071306	3.346470000000001	positive	mcebio	pluskal_mce_1D1_A3_id
WRLVHADVOGFZOZ-UHFFFAOYSA-N	WRLVHADVOGFZOZ	CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O	CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O	BAM7	['BAM7', '331244-89-4', 'BAM 7', '(E)-4-(2-(2-Ethoxyphenyl)hydrazono)-3-methyl-1-(4-phenylthiazol-2-yl)-1H-pyrazol-5(4H)-one', 'BAX Activator Molecule 7', 'BAM-7', 'CHEMBL3417395', '(E)-4-(2-(2-ethoxyphenyl)hydrazono)-5-methyl-2-(4-phenylthiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one', '3-Methyl-1-(4-phenyl-2-thiazolyl)-1H-pyrazole-4,5-dione 4-[2-(2-Ethoxyphenyl)hydrazone]', '(4E)-4-[2-(2-ethoxyphenyl)hydrazin-1-ylidene]-3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-one', '4-(2-(2-Ethoxyphenyl)hydrazono)-5-methyl-2-(4-phenylthiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one', 'CHEMBL3187660', 'SCHEMBL16266654', 'SCHEMBL16266655', 'DTXSID00420906', 'AMY18780', 'BCP07775', 'EX-A1937', 'BDBM50078015', 'NSC768536', 's7105', 'AKOS000582957', 'AKOS001611624', 'AKOS026750495', 'CCG-268710', 'CS-1453', 'NSC-768536', 'SB19400', '4-(2-(2-Ethoxyphenyl)hydrazono)-3-methyl-1-(4-phenylthiazol-2-yl)-1H-pyrazol-5(4H)-one', '4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one', 'NCGC00347939-01', 'AC-32082', 'AS-55800', 'BP-25406', 'HY-15341', 'C74694', 'J-019031', '(4E)-3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4,5-dione 4-[(2-ethoxyphenyl)hydrazone]', '(E)-4-(2-(2-Ethoxyphenyl)hydrazineylidene)-5-methyl-2-(4-phenylthiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one', '(4E)-4-[(2-ethoxyphenyl)hydrazinylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one', '1-(4-Phenylthiazole-2-yl)-3-methyl-4-[2-(2-ethoxyphenyl)hydrazono]-1H-pyrazole-5(4H)-one', 'BAM7', 'BAM7', '331244-89-4']	405.125946	4.463140000000004	positive	mcebio	pluskal_mce_1D1_A3_id
AWUCVROLDVIAJX-GSVOUGTGSA-N	AWUCVROLDVIAJX	O=P(O)(O)OCC(O)CO	O=P(O)(O)OC[C@H](O)CO	sn-Glycerol 3-phosphate	['sn-Glycerol 3-phosphate', 'D-Glycerol 1-phosphate', '17989-41-2', '(R)-glycerol 1-phosphate', 'sn-Glycero-3-phosphate', 'sn-glycerol-3-phosphate', 'Glyceryl 1-phosphate, (R)-', '[R,(-)]-1-O-Phosphono-D-glycerol', 'UNII-370V52HE4B', 'Glycerol monophosphate', 'Glycerol, 1-(dihydrogen phosphate), d-', '370V52HE4B', 'Glycerol 3-phosphate', '[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate', 'D-(glycerol 1-phosphate)', 'L-(glycerol 3-phosphate)', 'sn-Gro-1-P', '1,2,3-Propanetriol, 1-(dihydrogen phosphate), (R)-', '1,2,3-Propanetriol, 1-(dihydrogen phosphate), (2R)-', 'CHEBI:15978', 'glycerol-3-phosphate', '(2R)-2,3-dihydroxypropyl dihydrogen phosphate', 'phosphoric acid mono-((R)-2,3-dihydroxy-propyl) ester', 'GLYCEROPHOSPHATE', 'Glycerophosphoric acid I', 'alpha-glycerophosphate', 'a-Phosphoglycerol', 'Glycerophosphorate', 'a-Glycerophosphate', 'a-Glycerophosphorate', '1-Glycerophosphorate', 'Glycerol a-phosphate', 'DL-a-Glycerophosphate', 'alpha-Glycerophosphorate', 'DL-a-Glycerophosphorate', 'a-Glycerophosphoric acid', 'DL-a-Glycerol phosphate', 'DL-a-Glyceryl phosphate', 'DL-alpha-Glycerophosphate', '(R)-glyceryl 1-phosphate', 'DL-alpha-Glycerophosphorate', 'DL-a-Glycerophosphoric acid', 'DL-alpha-Glycerol phosphate', 'DL-alpha-Glyceryl phosphate', 'dihydrogen a-glycerophosphate', 'SCHEMBL213379', 'DL-alpha-Glycerophosphoric acid', 'CHEMBL1232920', 'DTXSID5048346', '1-(dihydrogen phosphate) Glycerol', 'sn-glycerol 3-(dihydrogen phosphate)', 'AKOS006273069', 'DB02515', 'HY-113128', '[(2R)-2,3-dihydroxypropoxy]phosphonic acid', 'CS-0059649', 'GLYCEROPHOSPHORIC ACID D-.ALPHA.-FORM', 'NS00069352', 'C00093', 'GLYCEROPHOSPHORIC ACID D-.ALPHA.-FORM [MI]', 'Phosphorsaeure-mono-((R)-2,3-dihydroxy-propylester)', 'Q27093499', 'Glycerophosphoric acid', '(2R)-2,3-dihydroxypropyl phosphate', 'L-Glycerol-3-phosphate', 'sn-Glycerol 3-phosphate', 'sn-Glycerol 3-phosphate', '17989-41-2']	172.013675	-1.5511	missing	mcebio	pluskal_mce_1D1_A4_id
CQKBSRPVZZLCJE-UHFFFAOYSA-N	CQKBSRPVZZLCJE	COc1ncc2cc(C(=O)Nc3c(Cl)ccc(C(=O)NCc4cc(Cl)ccc4)c3)c(=O)[nH]c2n1	COc1ncc2cc(C(=O)Nc3c(Cl)ccc(C(=O)NCc4cc(Cl)ccc4)c3)c(=O)[nH]c2n1	Mirk-IN-1	['Mirk-IN-1', '1386979-55-0', 'Dyrk1B/1A-IN-9', 'TC-S 7004', 'CHEMBL3094448', 'N-(2-Chloro-5-(3-chlorobenzylcarbamoyl)phenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide', 'N-[2-Chloro-5-[[[(3-chlorophenyl)methyl]amino]carbonyl]phenyl]-7,8-dihydro-2-methoxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxamide', 'Dyrk1B/A-IN-1', 'SCHEMBL10446906', 'CQKBSRPVZZLCJE-UHFFFAOYSA-N', 'BDBM50444379', 'AKOS025147328', 'AKOS030260400', 'AKOS040742141', 'NCGC00387459-01', 'HY-12838', 'MS-29244', 'F85178', 'A908185', '2-methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid [2-chloro-5-(3-chloro-benzylcarbamoyl)-phenyl]amide', 'N-[2-chloro-5-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide', 'Mirk-IN-1', 'Mirk-IN-1', '1386979-55-0']	497.065759	3.280120000000001	both	mcebio	pluskal_mce_1D1_A4_id
JBHLOPKIPKTRSU-UHFFFAOYSA-N	JBHLOPKIPKTRSU	COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2	COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2	THPP-1	['THPP-1', '1257051-63-0', '[2-(6-chloropyridin-3-yl)-4-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-imidazo[1,5-a]pyridin-1-ylmethanone', 'CHEMBL2204538', '(2-(6-Chloropyridin-3-yl)-4-(2-methoxyethoxy)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)(imidazo[1,5-a]pyridin-1-yl)methanone', 'SCHEMBL415756', 'EX-A4562', 'BDBM50401294', 'AKOS040759431', 'MS-28568', 'HY-117604', 'CS-0066613', 'US8492392, 64', 'THPP-1', 'THPP-1', '1257051-63-0']	464.136366	1.84263	positive	mcebio	pluskal_mce_1D1_A4_id
JGQSLTZPBLZNBX-UHFFFAOYSA-N	JGQSLTZPBLZNBX	CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2	CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2	BIBF0775	['BIBF0775', '334951-90-5', '(Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide', 'CID 23507055', '(3Z)-N-ethyl-N-methyl-2-oxo-3-[phenyl-[4-(piperidin-1-ylmethyl)anilino]methylidene]-1H-indole-6-carboxamide', '1333112-80-3', 'N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide', 'BIBF-0775', 'SCHEMBL3151537', 'SCHEMBL3151544', 'MUSRTIADFPCYTQ-ZIADKAODSA-N', 'C31H34N4O2', 'BCP30371', 'EX-A3228', 's2234', 'AKOS037515654', 'BIBF-0775; BIBF 0775', 'SB67383', '3-z-[1-(4-(piperidin-1-yl-methyl)-anilino)-1-phenyl-methylene]-6-(n-ethyl-n-methyl-carbamoyl)-2-indolinone', 'AC-31388', 'BS-16590', 'HY-13783', 'PD163091', 'CS-0007863', 'D81040', 'Q27468028', '1H-Indole-6-carboxamide,N-ethyl-2,3-dihydro-N-methyl-2-oxo-3-[phenyl[[4-(1-piperidinylmethyl)phenyl]amino]methylene]-, (3Z)-', 'BIBF0775', 'BIBF0775', '334951-90-5']	494.268176	4.630120000000005	positive	mcebio	pluskal_mce_1D1_A4_id
VURLRACCOCGFDB-UHFFFAOYSA-N	VURLRACCOCGFDB	O=C(Nc1c(N2CCN(Cc3ccccn3)CC2)ccc(C(F)(F)F)c1)c1ccc(-c2ccncc2)o1	O=C(Nc1c(N2CCN(Cc3ccccn3)CC2)ccc(C(F)(F)F)c1)c1ccc(-c2ccncc2)o1	SPHINX31	['SPHINX31', '1818389-84-2', 'N-(2-(4-(pyridin-2-ylmethyl)piperazin-1-yl)-5-(trifluoromethyl)phenyl)-5-(pyridin-4-yl)furan-2-carboxamide', '5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide', '5-(4-pyridinyl)-N-[2-[4-(2-pyridinylmethyl)-1-piperazinyl]-5-(trifluoromethyl)phenyl]-2-furancarboxamide', 'SPHINX 31;SPHINX-31', 'CHEMBL5074274', 'SCHEMBL17196904', 'VURLRACCOCGFDB-UHFFFAOYSA-N', 'BDBM221074', 'AMY11306', 'BCP30381', 'EX-A2804', 'MFCD31810499', 's8810', 'AKOS037515652', 'AC-36276', 'BS-16147', 'SY310072', 'HY-117661', 'CS-0066777', 'D80738', 'US9695160, 12', 'B2693-055365', 'N-[2-[4-(2-Pyridylmethyl)-1-piperazinyl]-5-(trifluoromethyl)phenyl]-5-(4-pyridyl)furan-2-carboxamide', 'RXZ', 'SPHINX31', 'SPHINX31', '1818389-84-2']	507.18821	4.024530000000003	positive	mcebio	pluskal_mce_1D1_A4_id
IYNDTACKOAXKBJ-UHFFFAOYSA-N	IYNDTACKOAXKBJ	OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1	OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1	164658-13-3	['164658-13-3', 'CGP60474', 'CGP-60474', '3-[[4-[2-[(3-Chlorophenyl)amino]-4-pyrimidinyl]-2-pyridinyl]amino]-1-propanol', 'CGP 60474', 'GNF-Pf-88', '1-propanol, 3-[[4-[2-[(3-chlorophenyl)amino]-4-pyrimidinyl]-2-pyridinyl]amino]-', '16IP6G5MLC', 'MLS000911536', '3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl]amino]propan-1-ol', 'SMR000463552', '3-((4-(2-(3-Chlorophenylamino)pyrimidin-4-yl)pyridin-2-yl)amino)propan-1-ol', '1-Propanol, 3-((4-(2-((3-chlorophenyl)amino)-4-pyrimidinyl)-2-pyridinyl)amino)-', '3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}amino)propan-1-ol', '3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridyl]amino]propan-1-ol', '3-((4-(2-((3-Chlorophenyl)amino)pyrimidin-4-yl)pyridin-2-yl)amino)propan-1-ol', 'UNII-16IP6G5MLC', '3-[[4-[2-[(3-chlorophenyl)amino]pyrimidin-4-yl]pyridin-2-yl]amino]propan-1-ol', 'MLS003105942', 'CHEMBL300389', 'cid_644215', 'SCHEMBL1574530', 'REGID_for_CID_644215', 'BDBM65549', 'CHEBI:91339', 'DTXSID00167788', 'HMS2043A05', 'HMS2218H05', 'HMS3265E05', 'HMS3265E06', 'HMS3265F05', 'HMS3265F06', 'HMS3340I17', 'BCP27893', 'EX-A4558', 'VCC459317', 'AKOS027470190', 'NCGC00346940-01', 'NCGC00346940-02', 'AS-76789', 'HY-11009', 'D97331', 'A910858', 'J-511450', 'Q27163218', '3-[[4-[2-(3-chloroanilino)-4-pyrimidinyl]-2-pyridinyl]amino]-1-propanol', '1-Propanol, 3-[[4-[2-[(3-chlorophenyl)amino]-4-pyrimidinyl]-2-pyridinyl]amino]- (9CI)', '8II', 'CGP-60474;CGP 60474', '164658-13-3', 'CGP60474', '164658-13-3']	355.119988	2.208049999999999	both	mcebio	pluskal_mce_1D1_A4_id
UPKNGUQNXSMHBE-UHFFFAOYSA-N	UPKNGUQNXSMHBE	O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1	O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1	ARN272	['ARN272', '488793-85-7', 'ARN 272', '4-(4-(4-Hydroxyphenyl)phthalazin-1-ylamino)-N-phenylbenzamide', '4-((4-(4-hydroxyphenyl)phthalazin-1-yl)amino)-N-phenylbenzamide', '4-{[4-(4-hydroxyphenyl)phthalazin-1-yl]amino}-N-phenylbenzamide', '4-[[4-(4-hydroxyphenyl)-1-phthalazinyl]amino]-N-phenyl-benzamide', '4-[[4-(4-Hydroxyphenyl)phthalazin-1-yl]amino]-N-phenylbenzamide', 'SCHEMBL14128053', 'ARN-272;ARN 272', 'ARN 272?', 'BCP17386', 'EX-A2537', 'AKOS005381435', 'AKOS005698043', 'NCGC00387446-03', 'AC-36119', 'AS-16729', 'HY-110101', 'CS-0032954', '4-[[4-(4-Hydroxyphenyl)-1-phthalazinyl]amino]-N-phenylbenzamide', 'STK031589', 'STL044575', '4-{[(1Z)-4-(4-hydroxyphenyl)phthalazin-1(2H)-ylidene]amino}-N-phenylbenzamide', 'ARN272', 'ARN272', '488793-85-7']	432.158626	3.5309100000000013	both	mcebio	pluskal_mce_1D1_A4_id
DTASTQAQBOZSRR-UHFFFAOYSA-N	DTASTQAQBOZSRR	CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12	CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12	1690172-25-8	['1690172-25-8', 'I-191', '4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one', '4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one', '4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2- b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one', '4-(8-tert-Butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one', 'PAR2 antagonist I-191', 'SCHEMBL16598387', 'C23H26FN5O2', 'GTPL10268', 'BCP32684', 'MFCD32062778', 'AKOS040759086', 'VC-2258', 'MS-27438', 'HY-117793', 'CS-0068081', 'D81070', '4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-', 'b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one', 'I191; I 191; MDK-2258; MDK 2258; MDK2258', '1690172-25-8', 'I-191', '1690172-25-8']	423.207053	2.47985	positive	mcebio	pluskal_mce_1D1_A4_id
OOGJQPCLVADCPB-HXUWFJFHSA-N	OOGJQPCLVADCPB	Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1	Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1	tolterodine	['tolterodine', '124937-51-5', '(+)-Tolterodine', 'Tolterodinum', 'Detrusitol', 'Kabi 2234', 'Tolterodine tartrate', 'R-(+)-Tolterodine', 'S-(-)-Tolterodine', 'Tolterodina', 'Kabi-2234', 'Urotrol', 'Tolterodine [INN]', 'Tolterodinum [INN-Latin]', 'UNII-WHE7A56U7K', '(R)-(+)-Tolterodine', 'Tolterodina [INN-Spanish]', 'WHE7A56U7K', 'Tolterodine L-Tartrate', 'PNU 200583', 'CHEBI:9622', 'DTXSID3023687', '(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol', '2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'CHEMBL1382', 'Phenol, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-', 'DTXCID703687', '2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol', 'NCGC00159519-02', 'Unidet', 'Tolterodinum (INN-Latin)', 'Tolterodina (INN-Spanish)', '(r)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-methylphenol', '2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'Phenol, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-methyl-', '2-[3-[Bis(1-Methylethyl)Amino]-1-Phenylpropyl]-4-Methyl Phenol Monohydrobromide', 'Tolterodine (racemate)', 'SMR000596518', 'CAS-124937-51-5', 'MFCD07771985', 'PHA-686464B', 'tolterodin', '(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol', '2-((1R)-3-(diisopropylamino)-1-phenylpropyl)-4-methylphenol', 'Tolterodine [USAN:INN:BAN]', '2-[(1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl]-4-methylphenol', '(R)-2,3-BIS(1-METHYLETHYL)AMINO-1-PHENYLPROPYL-4-METHYLPHENOL', 'TolterodineL-tartrate', 'Tolterondine Tartrate', 'TOLTERODINE [MI]', 'Tolterodine (USAN/INN)', 'TOLTERODINE [USAN]', 'TOLTERODINE [VANDF]', 'SCHEMBL3064', 'GTPL360', 'TOLTERODINE [WHO-DD]', 'MLS001195620', 'MLS001304745', 'BIDD:GT0318', 'G04BD07', '2-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol monohydrobromide', 'OOGJQPCLVADCPB-HXUWFJFHSA-N', 'HMS2230E24', 'AMY17772', 'HY-A0024', 'tolterodine extended release capsules', 'Tox21_111737', '2-{(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl}-4-methylphenol', 'BDBM50165008', 'AKOS015841711', 'AKOS015895578', 'Tox21_111737_1', 'AC-3472', 'CS-1799', 'DB01036', 'KS-5165', 'NCGC00159519-04', 'NCGC00263557-01', 'C07750', 'D00646', 'H10328', 'AB00698547-12', 'AB00698547_13', 'EN300-1709733', 'Q424312', 'J-005184', 'Q-200223', '2-[(1r)3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol', '(+)-(R)-3-(2-hydroxy-5-methylphenyl)-N,N-diisopropyl-3-phenylpropylamine', '2-[(1R)-3-[BIS(1-METHYLETHYL)AMINO]-1-PHENYLPROPYL]-4-METHYL-PHENOL TARTRATE', 'PNU-200583 racemate; PNU 200583 racemate; PNU200583 racemate; ()-Tolterodine; Racemic tolterodine', 'Detrol', 'ACT04387', '124937-52-6', 'Tolterodine (tartrate)', 'Detrol LA', 'PNU-200583E', '(R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-methylphenol (2R,3R)-2,3-dihydroxysuccinate', 'Tolterodine tartrate [USAN]', '5T619TQR3R', 'PNU 200583E', 'Tolterodine tartrate (Detrol LA)', '124937-52-6 (tartrate)', '(R)-2-(3-Diisopropylamino-1-phenyl-propyl)-p-cresol L-tartrate', '(R)-2-(3-(Bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1) (salt)', '(+)-(R)-2-(I-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol L-tartrate (1:1) (salt)', 'UNII-5T619TQR3R', '(2R,3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'Detrusitol SR', '(R)-2-[3-(Diisopropylamino)-1-phenylpropyl]-4-methylphenol L-Tartrate', 'Detrusitol (TN)', 'Kabi-2234; PNU-200583E', '209747-05-7', 'Detrol (TN)', 'tolterodine, tartrate', '(tolterodine tartrate)', 'Detrol LA;Kabi-2234;PNU-200583E', 'Tolterodine Tartrate,(S)', '(r)-tolterodine l-tartrate', 'Tolterodine tartrate- Bio-X', 'MLS003915640', 'SCHEMBL467372', 'CHEMBL1200871', 'Tolterodine tartrate (JAN/USP)', 'DTXSID80924972', 'TOLTERODINE TARTRATE [MI]', 'HMS3715N08', 'HMS3884J08', 'TOLTERODINE TARTRATE [JAN]', 'TOLTERODINE TARTRATE [VANDF]', 's2550', 'TOLTERODINE TARTRATE [MART.]', 'TOLTERODINE TARTRATE [USP-RS]', 'AKOS015961803', 'AC-2617', 'CCG-221263', 'CS-0441', 'DS-1398', 'TOLTERODINE L-TARTRATE [WHO-DD]', 'tolterodine l-tartrate 124937-51-5', '(2R,3R)-2,3-dihydroxybutanedioic acid,2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'AS-35344', 'BT164484', 'HY-90010', 'Phenol, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-methyl-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt)', 'Phenol, 2-(3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-methyl-, (R)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1) (salt)', 'SMR002544692', 'Tolterodine L-tartrate, >=98% (HPLC)', 'TOLTERODINE TARTRATE [ORANGE BOOK]', 'BCP0726000292', 'TOLTERODINE TARTRATE [EP MONOGRAPH]', 'TOLTERODINE TARTRATE [USP MONOGRAPH]', 'SW197495-2', 'D01148', '(R)-2-(3-(diisopropylamino)-1-phenylpropyl)-', '4-methylphenol (2R,3R)-2,3-dihydroxysuccinate', 'EN300-6497406', 'A890340', 'J-500064', 'Q27114836', 'Z2235801945', '(+)-(r)-2-(a-[2-(diisopropylamino)ethyl]benzyl)-p-cresol tartrate', '(+)-r)-2-{a-(2-(diisopropylamino)ethyl)benzyl}-p-cresol tartrate', '(R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-methylphenol(2R,3R)-2,3-dihydroxysuccinate', '(R)-2-(3-DIISOPROPYLAMINO-1-PHENYL-PROPYL)-4-METHYL-PHENOL L-TARTRATE', '(2R,3R)-2,3-dihydroxybutanedioic acid; 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', '2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol (2R,3R)-2,3-dihydroxybutanedioate', 'tolterodine', 'Tolterodine (tartrate)', '124937-52-6']	325.240565	4.714880000000005	positive	mcebio	pluskal_mce_1D1_A4_id
PTVUGLNOPRZQEY-AWEZNQCLSA-N	PTVUGLNOPRZQEY	CC(C)(CO)C(O)C(=O)NCCC(=O)Cc1ccccc1	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1	1351758-37-6	['1351758-37-6', 'RR6', 'RR-6', 'CHEMBL5170521', '(2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-4-phenylbutyl)butanamide', 'Ribozinoindole 1', 'Rbin 1', 'RR 6', 'BCP24767', 'BEC75837', '(R)-2,4-Dihydroxy-3,3-dimethyl-N-(3-oxo-4-phenylbutyl)butanamide', 'BDBM50600541', 'CS-5998', 'HY-18780', 'MS-24197', 'F77356', '1351758-37-6', 'RR6', '1351758-37-6']	293.162708	0.6291899999999995	both	mcebio	pluskal_mce_1D1_A4_id
KGWSQGUVJUGIPF-UHFFFAOYSA-N	KGWSQGUVJUGIPF	C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1	C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1	NU6300	['NU6300', '2070015-09-5', 'CHEMBL4518287', '6-(cyclohexylmethoxy)-N-(4-ethenylsulfonylphenyl)-7H-purin-2-amine', 'BCP23663', 'EX-A4172', 'VHD01509', 'BDBM50511933', 'AKOS040742320', 'CS-5147', 'NU 6300', 'NU-6300', 'HY-18930', 'MS-27152', 'CID 118704754', 'F85306', 'NU6300', 'NU6300', '2070015-09-5']	413.152161	2.21274	both	mcebio	pluskal_mce_1D1_A5_id
DKNZQPXIIHLUHU-UHFFFAOYSA-N	DKNZQPXIIHLUHU	CCN(C)S(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2cnc(C4CC4)nc2)cn3)c(F)cc1	CCN(C)S(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2cnc(C4CC4)nc2)cn3)c(F)cc1	PLX7904	"['PLX7904', '1393465-84-3', 'PB04', 'PLX-7904', ""N'-(3-{[5-(2-Cyclopropylpyrimidin-5-Yl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]carbonyl}-2,4-Difluorophenyl)-N-Ethyl-N-Methylsulfuric Diamide"", 'PLX7904(PB04)', '5-(2-Cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine', ""Sulfamide, N'-[3-[[5-(2-cyclopropyl-5-pyrimidinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methyl-"", 'CHEMBL4206836', 'SCHEMBL15667328', 'BDBM317744', 'BCP18248', 'EX-A2872', 's7964', 'AKOS030526477', 'CCG-269789', 'CS-5129', 'US9624213, Compound P-0240', 'AC-35385', 'HY-18997', 'MS-29512', 'A901658', 'Q27456931', '({3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}sulfamoyl)(ethyl)methylamine', ""N'-[3-[[5-(2-cyclopropyl-5-pyrimidinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methyl-sulfamide"", 'PLX7904', 'PLX7904', '1393465-84-3']"	512.144216	2.6617200000000008	both	mcebio	pluskal_mce_1D1_A5_id
WKLZNTYMDOPBSE-UHFFFAOYSA-N	WKLZNTYMDOPBSE	Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1	Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1	SN 2	['SN 2', '823218-99-1', '5-mesityl-3-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ene', 'SN-2', 'MLS000700355', '5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene', '5-mesityl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene', 'SMR000225039', '3a,4,5,6,7,7a-Hexahydro-3-(2,4,6-trimethylphenyl)-4,7-methano-1,2-benzisoxazole', 'AE-842/34023054', 'GTPL6402', 'CHEMBL1430530', 'BDBM46936', 'cid_11834987', '5-Mesityl-3-oxa-4-azatricyclo[5.2.1.0(2,6)]dec-4-ene', 'DTXSID501336631', 'HMS2568I08', 'YHB21899', 'HB1172', 'AKOS024458411', 'CS-3229', 'HY-16696', 'MS-23602', 'F81802', 'A916198', 'Q27088829', '5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.0?,?]dec-4-ene', 'C17H21NO', 'SN 2', 'SN 2', '823218-99-1']	255.162314	3.5420200000000026	positive	mcebio	pluskal_mce_1D1_A5_id
DPXJXGNXKOVBJV-YLOPQIBLSA-N	DPXJXGNXKOVBJV	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCCCCCCNC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1	1001600-56-1	"['1001600-56-1', 'BV6', 'BV-6', '(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[6-[[(2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide', 'BV-6 free', ""(2S,2'S)-N,N'-((2S,2'S)-(Hexane-1,6-diylbis(azanediyl))bis(1-oxo-3,3-diphenylpropane-1,2-diyl))bis(1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)pyrrolidine-2-carboxamide)"", ""N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide)"", 'BV6 TFA salt', 'BV-6 TFA salt', 'GTPL7914', 'SCHEMBL18494018', 'CHEBI:47924', 'BQB60056', 'EX-A1502', '1001600-56-1.TFA salt', 'AKOS037648489', 'CS-3340', 'AC-36259', 'BS-14147', 'HY-16701', 'SW220104-1', 'C71022', 'Q27075588', '(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-methylaminopropanoyl]amino]acetyl]-N-[(2S)-1-[6-[[(2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-methylaminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-di(phenyl)propanoyl]amino]hexylamino]-1-oxo-3,3-di(phenyl)propan-2-yl]pyrrolidine-2-carboxamide', 'BV 6;BV-6', 'A14231', '1001600-56-1', 'BV6', '1001600-56-1']"	1204.74126	6.522160000000007	both	mcebio	pluskal_mce_1D1_A5_id
GXJRVWZNMZGWAQ-UHFFFAOYSA-N	GXJRVWZNMZGWAQ	Oc1ccccc1NCc1ccccn1	Oc1ccccc1NCc1ccccn1	102212-26-0	['102212-26-0', 'ARN2966', 'ARN-2966', '2-PMAP', 'Phenol, 2-[(2-pyridinylmethyl)amino]-', '2-(pyridin-2-ylmethylamino)phenol', '2-((pyridin-2-ylmethyl)amino)phenol', 'N-(2-Hydroxyphenyl)-N-(2-pyridylmethyl)amine', 'AGN-PC-0031SD', 'GTPL7530', 'SCHEMBL10886688', 'ARN2966(2-PMAP)?', 'CEA21226', 'MFCD24550644', 'AKOS022987680', '2-PMAP, >=98% (HPLC)', 'CS-3335', '2-{[(pyridin-2-yl)methyl]amino}phenol', 'AS-16514', 'HY-18292', 'C14013', 'N-(2-hydroxy-phenyl)-N-(2-pyridylmethyl)amine', 'A898854', 'Q27072948', '2-(2-Pyridylmethylamino)phenol', 'ARN2966(2-PMAP)', 'ARN-2966;ARN 2966', '102212-26-0', 'ARN2966', '102212-26-0']	200.094963	1.5015699999999998	positive	mcebio	pluskal_mce_1D1_A5_id
PNAWUIKCVQSLFG-UHFFFAOYSA-N	PNAWUIKCVQSLFG	CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl	CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl	367273-07-2	['367273-07-2', 'AGN 195183', 'AGN-195183', 'IRX-5183', 'IRX5183', 'AGN195183', 'NRX195183', 'NRX-195183', 'VTP-195183', 'CHEMBL107430', 'RC87L028HU', 'VTP-5183', '4-(4-Chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carboxamido)-2,6-difluorobenzoic acid', 'UNII-RC87L028HU', 'SCHEMBL5531052', 'BDBM50120065', 'AKOS027323480', 'CS-3203', 'DB05653', 'HY-16684', 'MS-27848', 'NS00068774', 'F85047', 'Q27288046', '4-[(4-Chloro-3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-amino]-2,6-difluoro-benzoic acid', '4-[(4-chloro-3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-2,6-difluorobenzoic acid', 'BENZOIC ACID, 4-(((4-CHLORO-5,6,7,8-TETRAHYDRO-3-HYDROXY-5,5,8,8-TETRAMETHYL-2-NAPHTHALENYL)CARBONYL)AMINO)-2,6-DIFLUORO-', '367273-07-2', 'AGN 195183', '367273-07-2']	437.120542	4.561440000000005	negative	mcebio	pluskal_mce_1D1_A5_id
QLGKMLRGKPKGKI-QWQCQAQZSA-N	QLGKMLRGKPKGKI	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1	CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	ALARELIN	['ALARELIN', 'ALARELIN ACETATE', '79561-22-1', 'Dalareline', 'Dalarelin', 'LHRH-A2', 'NJS328SUA7', 'ALARELIN [WHO-DD]', 'GTPL9342', 'CHEMBL3272561', 'SCHEMBL11315269', 'DTXSID40873497', 'TAP-127', 'AMY25366', 'HY-P0048', 'AKOS030213241', 'AKOS030260542', 'CCG-270649', 'NCGC00485985-01', 'AY-25205', 'WY-18481', 'CS-0015083', 'Glp-His-Trp-Ser-Tyr-D-Ala-Leu-Arg-Pro-NHEt', 'L-4513', 'A839717', '52435-06-0', 'LH-RHa', 'Alarelin (Acetate)', '79561-22-1 (acetate); 148029-26-9 (free base).', '(S)-1-((3S,6S,9S,12S,15R,18S,21S)-3-((1H-imidazol-5-yl)methyl)-6-((1H-indol-3-yl)methyl)-21-(3-((diaminomethylene)amino)propyl)-12-(4-hydroxybenzyl)-9-(hydroxymethyl)-18-isobutyl-15-methyl-1,4,7,10,13,16,19-heptaoxo-1-((S)-5-oxopyrrolidin-2-yl)-2,5,8,11,14,17,20-heptaazadocosan-22-oyl)-N-ethylpyrrolidine-2-carboxamide diacetate', 'Alarelin Acetate- Bio-X', 'ALARELIN ACETATE [WHO-DD]', 'DTXSID401338739', 'CS-1172', 'AS-74852', 'BA164142', 'HY-17405', '5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-alanyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide acetate (1:2)', 'ALARELIN', 'Alarelin (Acetate)', '79561-22-1']	1166.598512	-3.5192600000000205	positive	mcebio	pluskal_mce_1D1_A5_id
VHGCDTVCOLNTBX-QGZVFWFLSA-N	VHGCDTVCOLNTBX	CNCCC(Oc1ccccc1C)c1ccccc1	CNCC[C@@H](Oc1ccccc1C)c1ccccc1	Atomoxetine	['Atomoxetine', '83015-26-3', 'Tomoxetine', '(-)-Tomoxetine', 'Tomoxetina', 'Tomoxetinum', 'Strattera', 'Tomoxetinum [Latin]', 'Tomoxetina [Spanish]', '(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine', 'HSDB 7352', 'UNII-ASW034S0B8', 'ASW034S0B8', 'CHEBI:127342', 'methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine', 'DTXSID9044297', 'AD109 COMPONENT ATOMOXETINE', '(R)-Tomoxetine', 'AD-109 COMPONENT ATOMOXETINE', 'Tomoxetinum (Latin)', '(R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine', 'Benzenepropanamine, N-methyl-gamma-(2-methylphenoxy)-, (gammaR)-', 'Tomoxetine [INN]', 'Atomoxetine [INN]', 'CHEMBL641', 'Atomoxetine [INN:BAN]', 'atomoxetinum', 'Atomoxetina', 'Ginseng america', 'Tocris-2011', 'Atomoxetine (USP/INN)', 'ATOMOXETINE [MI]', 'PST1 - Psychostimulants', 'ATOMOXETINE [HSDB]', 'ATOMOXETINE [VANDF]', 'SCHEMBL34268', 'ATOMOXETINE [WHO-DD]', '(R)-N-methyl-3-(2-methylphenoxy)benzenepropanamine', 'GTPL7118', 'HSDB7352', '(R)-N-Methyl-gamma-(2-methylphenoxy)benzenepropanamine', 'DTXCID7024297', 'HSDB-7352', 'N06BA09', 'VHGCDTVCOLNTBX-QGZVFWFLSA-N', 'AD313 COMPONENT ATOMOXETINE', 'BDBM50366567', 'PDSP1_000504', 'PDSP2_000502', 'AD-313 COMPONENT ATOMOXETINE', 'AKOS015961834', 'AC-5316', 'DB00289', 'NCGC00025345-01', 'AC-25548', 'HY-107370', 'NS00000414', 'D07473', 'AB00698501_08', 'EN300-17832026', 'N-methyl-3-(3-(o-tolyloxy)phenyl)propan-1-amine', 'Q417240', 'Q-200658', 'BRD-K20141153-003-03-8', '1027094-45-6', '(R)-Atomoxetine', '82248-59-7', 'Atomoxetine (hydrochloride)', 'Atomoxetine hydrochloride', 'Atomoxetine HCL', 'TOMOXETINE HYDROCHLORIDE', '(R)-Tomoxetine hydrochloride', '(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine hydrochloride', 'Atomoxetine, HCl', 'Atomoxetine hydrochloride [USAN]', '(R)-(-)-Tomoxetine hydrochloride', 'LY 139603', 'LY-139603', 'Atomoxetine (as hydrochloride)', '57WVB6I2W0', 'DTXSID2044266', '(-)-N-Methyl-3-phenyl-3-(o-tolyloxy)propylamine hydrochloride', 'CHEBI:331697', '(R)-ATOMOXETINE HYDROCHLORIDE', 'NSC-759104', 'DTXCID0024266', 'SMR000469177', 'CAS-82248-59-7', 'UNII-57WVB6I2W0', '(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;hydrochloride', 'Strattera (TN)', 'MFCD06410992', 'NCGC00016056-02', 'CHEMBL1702', 'MLS001401377', 'MLS002153176', 'SCHEMBL122111', 'ATOMOXETINE HCL [VANDF]', 'Atomoxetine hydrochloride- Bio-X', 'LY 139603 HCl', 'HMS3413C05', 'HMS3677C05', '(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-aminehydrochloride', '(R)-Tomoxetine hydrochloride, solid', 'Tox21_110292', 'Atomoxetine hydrochloride (JAN/USP)', 'LY-139602 [(+)-isomer]', 's3175', 'ATOMOXETINE HYDROCHLORIDE [MI]', '(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride', 'AKOS015920150', 'Benzenepropanamine, N-methyl-gamma-(2-methylphenoxy)-, hydrochloride, (-)-', 'Tox21_110292_1', 'ATOMOXETINE HYDROCHLORIDE [JAN]', 'CCG-100874', 'CS-1085', 'KS-1223', 'NC00124', 'NSC 759104', 'Atomoxetine for impurity A identification', 'ATOMOXETINE HYDROCHLORIDE [MART.]', 'NCGC00025345-02', 'ATOMOXETINE HYDROCHLORIDE [USP-RS]', 'ATOMOXETINE HYDROCHLORIDE [WHO-DD]', 'BM164222', 'HY-17385', 'LY-135252', 'AM20060733', 'SW197504-3', 'ATOMOXETINE HYDROCHLORIDE [EP MONOGRAPH]', 'ATOMOXETINE HYDROCHLORIDE [ORANGE BOOK]', 'D02574', 'ATOMOXETINE HYDROCHLORIDE [USP MONOGRAPH]', 'EN300-18528139', 'SR-01000597779', 'SR-01000763397', 'SR-01000597779-1', 'SR-01000763397-3', 'Q27225729', 'F0001-2408', 'Atomoxetine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '(R)-N-Methyl-?-(2-methylphenoxy)-benzenepropanamine hydrochloride', '(R)-N-Methyl-3-(2-methylphenoxy)-3-phenylpropylamine Hydrochloride', '(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)-propan-1-amine hydrochloride', '(R)-N-METHYL-3-PHENYL-3-(O-TOLYLOXY)PROPAN-1-AMINE HCL', 'methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride', '(R)-(-)-N-methyl-3-(2-methylphenoxy)-3-phenylpropylamine hydrochloride', '(r)-n-methyl-gamma-(2-methylphenoxy)-benzenepropanamine hydrochloride', 'Atomoxetine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'METHYL-((R)-3-PHENYL-3-O-TOLYLOXY-PROPYL)-AMINE HYDROCHLORIDE', 'Atomoxetine for impurity A identification, European Pharmacopoeia (EP) Reference Standard', 'Atomoxetine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Atomoxetine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'BENZENEPROPANAMINE, N-METHYL-.GAMMA.-(2-METHYLPHENOXY)-, HYDROCHLORIDE, (-)', 'Tomoxetine hydrochloride; LY 139603; (R)-Tomoxetine hydrochloride', 'Atomoxetine', 'Atomoxetine (hydrochloride)', '82248-59-7']	255.162314	3.152790000000002	positive	mcebio	pluskal_mce_1D1_A5_id
WPHKIQPVPYJNAX-UHFFFAOYSA-N	WPHKIQPVPYJNAX	Nc1c2c(-c3ccc(NC(=O)Nc4cc(F)ccc4)cc3)csc2c(-c2cn(CCO)nc2)cn1	Nc1c2c(-c3ccc(NC(=O)Nc4cc(F)ccc4)cc3)csc2c(-c2cn(CCO)nc2)cn1	ILORASERTIB	"['ILORASERTIB', 'ABT-348', '1227939-82-3', 'Ilorasertib [USAN]', 'ABT 348', 'A-968660.0', 'ABT348', '1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea', 'ABBOTT-968660', 'A-968660', 'Ilorasertib (USAN)', '6L5D03D975', '1-(4-(4-amino-7-(1-(2-hydroxyethyl)-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-(3-fluorophenyl)urea', ""Urea, N-(4-(4-amino-7-(1-(2-hydroxyethyl)-1H-pyrazol-4-yl)thieno(3,2-c)pyridin-3-yl)phenyl)-N'-(3-fluorophenyl)-"", 'Abbott-969660', 'Ilorasertib [USAN:INN]', 'UNII-6L5D03D975', '1-(4-(4-amino-7-(1-(2-hydroxyethyl)-1H-pyrazol-4-yl)thieno(3,2-c)pyridin-3-yl)phenyl)-3-(3-fluorophenyl)urea', 'Kinome_405', 'ILORASERTIB [INN]', 'ILORASERTIB [WHO-DD]', 'GTPL9914', 'SCHEMBL3381224', 'CHEMBL1980297', 'ABT-348ABT-348', 'DTXSID10153718', 'WPHKIQPVPYJNAX-UHFFFAOYSA-N', 'BCP07256', 'BDBM50381716', 'NSC765889', 'CS-6804', 'DB11694', 'NSC-765889', 'SB16853', 'HY-16018', 'TS-10643', 'NS00072863', 'D10423', 'E77316', 'US8722890, 1', 'US8722890, 2', 'A905680', 'Q27265085', ""N-(4-(4-AMINO-7-(1-(2-HYDROXYETHYL)-1H-PYRAZOL-4-YL)THIENO(3,2-C)PYRIDIN-3-YL(PHENYL)-N'-(3-FLUOROPHENYL)UREA"", ""N-(4-{4-amino-7-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl}phenyl)-N'-(3-fluorophenyl)urea"", '1847485-91-9', 'Ilorasertib (hydrochloride)', 'Ilorasertib hydrochloride', '1-(4-(4-Amino-7-(1-(2-hydroxyethyl)-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-(3-fluorophenyl)urea hydrochloride', '1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;hydrochloride', ""N-(4-[4-amino-7-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl)-N'-(3-fluorophenyl)urea HCl"", ""N-(4-{4-amino-7-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl}phenyl)-N'-(3-fluorophenyl)urea HCl"", 'ABT-348 hydrochloride', 'SCHEMBL11898929', 'HY-16018A', 'MS-29724', 'CS-0100459', 'ABT-348 (hydrochloride)', 'ILORASERTIB', 'Ilorasertib (hydrochloride)', '1847485-91-9']"	488.143073	2.8541100000000013	both	mcebio	pluskal_mce_1D1_A5_id
VXLBSYHAEKDUSU-JXMROGBWSA-N	VXLBSYHAEKDUSU	NCC(=CF)CCc1ccc(F)cc1	NC/C(=C/F)CCc1ccc(F)cc1	Mofegiline	['Mofegiline', '119386-96-8', 'Mofegiline [INN]', '(2E)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine', '1FMJ6D8Y1B', '(E)-2-(Fluoromethylene)-4-(p-fluorophenyl)butylamine', 'CHEMBL489079', 'MDL-72,974', 'Mofegiline (free base)', 'MDL 72974', 'UNII-1FMJ6D8Y1B', '4-fluoro-beta-(fluoromethylene)benzenebutanamine', 'Benzenebutanamine, 4-fluoro-beta-(fluoromethylene)-, (E)-', 'MOFEGILINE [MI]', 'GTPL9754', 'SCHEMBL1295041', 'DTXSID50869629', 'VXLBSYHAEKDUSU-JXMROGBWSA-N', 'BDBM50246766', 'AKOS006271451', 'NS00126178', '(e)-2-(4-fluorophenethyl)-3-fluoroallylamine', 'Q15409379', '(E)-1-amino-2-(fluoromethylene)-4-(p-fluorophenyl)butane', 'BENZENEBUTANAMINE, 4-FLUORO-.BETA.-(FLUOROMETHYLENE)', 'MDL-72974', '120635-25-8', 'Mofegiline (hydrochloride)', 'Mofegiline hydrochloride', 'Mofegiline HCl', 'MDL-72974A', 'Mofegiline, HCl', 'Mofegiline hydrochloride [USAN]', 'MDL 72,974A', '08331R10RY', '(2E)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine;hydrochloride', 'Mofegiline hydrochloride (USAN)', '(E)-2-(Fluoromethylene)-4-(p-fluorophenyl)butylamine hydrochloride', 'MDL72974A', 'UNII-08331R10RY', 'MDL  72,974A', 'SCHEMBL343685', 'CHEMBL2106694', '(E)-3-Fluoro-2-[2-(4-fluoro-phenyl)-ethyl]-allylamine hydrochloride', 'HY-16677A', 'MFCD00890215', 'MOFEGILINE HYDROCHLORIDE [MI]', '(2E)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine,hydrochloride', 'CS-3195', 'AS-30415', 'D03733', 'A804546', 'J-004370', 'Q27236357', 'Benzenebutanamine, 4-fluoro-beta-(fluoromethylene)-, hydrochloride, (E)-', '(E)-1-amino-2-(fluoromethylene)-4-(p-fluorophenyl)butane hydrochloride salt', '1-[(3E)-3-(aminomethyl)-4-fluorobut-3-en-1-yl]-4-fluorobenzene hydrochloride', 'BENZENEBUTANAMINE, 4-FLUORO-.BETA.-(FLUOROMETHYLENE)-, HYDROCHLORIDE, (E)-', '(2E)-2-(fluoromethylene)-4-(4-fluorophenyl)butan-1-amine hydrochloride;Mofegiline hydrochloride', 'Mofegiline', 'Mofegiline (hydrochloride)', '120635-25-8']	197.101606	2.515690000000001	positive	mcebio	pluskal_mce_1D1_A5_id
STZYTFJPGGDRJD-FJJJPKKESA-N	STZYTFJPGGDRJD	C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	Retapamulin	['Retapamulin', '224452-66-8', 'Altabax', 'Altargo', 'SB-275833', 'SB 275833', 'SB275833', 'Rebapamulin', '4MG6O8991R', 'NSC-759885', '[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]acetate', 'Acetic acid, (((3-exo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl)thio)-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester', 'UNII-4MG6O8991R', 'Retapamulin [USAN:INN:BAN]', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopenta(8)annulen-8-yl (((1R,3s,5S)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl)sulfanyl)acetate', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopenta[8]annulen-8-yl [[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl]acetate', 'RETAPAMULIN [MI]', 'RETAPAMULIN [INN]', 'RETAPAMULIN [USAN]', 'RETAPAMULIN [VANDF]', 'CHEMBL1658', 'RETAPAMULIN [MART.]', 'RETAPAMULIN [WHO-DD]', 'SCHEMBL365459', 'RETAPAMULIN [EMA EPAR]', 'SCHEMBL23977320', 'GTPL11035', 'RETAPAMULIN [ORANGE BOOK]', 'CHEBI:166679', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-2-(exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ylsulfanyl)acetic acid 5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinylperhydro-3a,9-propanocyclopentacycloocten-8-yl ester', 'MFCD11045316', 's4056', 'AKOS016008865', 'AKOS030485971', 'CCG-269837', 'CS-0618', 'DB01256', 'NSC 759885', 'NCGC00386248-01', 'AC-26826', 'AS-11455', 'HY-17010', 'AB01566905_01', 'EN300-7404368', 'A851322', 'Q7316645', 'BRD-K33082088-001-03-3', '(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,1,8]tetradecan-6-yl 2-{[(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate', '(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate', '(3aR,4R,5R,7S,8S,9R,9aS,12R)-8-Hydroxy-4,7,9,12-tetramethyl-5-((3-(((3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thio)prop-1-en-2-yl)oxy)-7-vinyloctahydro-4,9a-propanocyclopenta[8]annulen-3(3aH)-one', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate', '[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulanyl]acetate', '(3as,4r,5s,6s,8r,9r,9ar,10r)-5-Hydroxy-4,6,9,10-Tetramethyl-1-Oxo-6-Vinyldecahydro-3a,9-Propanocyclopenta[8]annulen-8-Yl {[(3-Exo)-8-Methyl-8-Azabicyclo[3.2.1]oct-3-Yl]thio}acetate', 'Retapamulin', 'Retapamulin', '224452-66-8']	517.32258	5.251300000000007	positive	mcebio	pluskal_mce_1D1_A6_id
COKMIXFXJJXBQG-NRFANRHFSA-N	COKMIXFXJJXBQG	CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O	CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O	tirofiban	['tirofiban', '144494-65-5', 'Aggrastat', 'tirofibanum', 'Agrastat', 'N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine', 'HSDB 7323', 'UNII-GGX234SI5H', 'GGX234SI5H', 'MK-383', 'Tirofiban (INN)', '(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid', 'CHEBI:9605', 'N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine', '(S)-2-(butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid', 'DTXSID20162730', 'L-700462', 'L-Tyrosine, N-(butylsulfonyl)-O-(4-(4-piperidinyl)butyl)-', 'N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE', 'TIROFIBAN [INN]', 'Tirofiban [INN:BAN]', 'L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-', 'C22H36N2O5S', '(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid', 'Agrastat (TN)', '(2S)-2-(butylsulfonylamino)-3-(4-(4-piperidin-4-ylbutoxy)phenyl)propanoic acid', 'N-(butylsulfonyl)-O-', 'N-(butylsulfonyl)-4-', 'TIROFIBAN [MI]', 'L700462;MK383', 'TIROFIBAN [HSDB]', 'TIROFIBAN [VANDF]', 'CHEMBL916', 'SCHEMBL3685', 'TIROFIBAN [WHO-DD]', 'BIDD:GT0363', '2-S-(n-butylsulfonylamino)-3', 'GTPL6586', 'DTXCID7085221', 'B01AC17', 'COKMIXFXJJXBQG-NRFANRHFSA-N', 'MK383', 'BCP06642', 'Tirofiban, >=98.5% (HPLC)', 'BDBM50004058', 'HY-17369B', 'MFCD05237246', 's3085', 'tirofiban hydrochloride (monohydrate)', 'AKOS015894972', 'DB00775', 'NCGC00263584-02', 'NCGC00263584-05', 'AS-35267', 'NS00008567', 'C07965', 'D08607', 'EN300-20599904', 'L700462', 'Q415366', 'J-524973', 'BRD-K37872686-311-01-6', 'N-(n-butanesulfonyl)-O-(4-(4-piperidinyl)-butyl)-(s)-tyrosine', '(S)-2-(butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoicacid', '(2S)-2-(Butylsulfonylamino)-3-{4-[4-(4-piperidyl)butoxy}phenyl propanoic acid', '150915-40-5', 'Tirofiban (hydrochloride monohydrate)', 'Tirofiban hydrochloride monohydrate', 'TIROFIBAN HYDROCHLORIDE', 'Tirofiban HCl', 'Tirofiban hydrochloride hydrate', 'Tirofiban HCl hydrate', 'Tirofiban HCl monohydrate', '142373-60-2', 'Tirofiban hydrochloride [USAN]', 'MK-383 Hydrochloride', 'CHEBI:9606', 'DTXSID5048635', 'MK 383', '6H925F8O5J', 'L-700,462', 'NCGC00182085-01', 'L 700462', 'TIROFIBANHYDROCHLORIDEMONOHYDRATE', 'N-(Butylsulfonyl)-4-(4-(4-piperidyl)butoxy)-L-phenylalanine monohydrochloride monohydrate', 'Tirofiban hydrochloride (USAN)', 'DTXCID2028561', 'L-Tyrosine, N-(butylsulfonyl)-O-(4-(4-piperidinyl)butyl)-, monohydrochloride, monohydrate', 'N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine hydrochloride monohydrate', '(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid hydrochloride monohydrate', '(S)-2-(Butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid hydrochloride hydrate', 'CAS-150915-40-5', 'UNII-6H925F8O5J', 'Aggrastat (TN)', '4-(4-Pyridinyl)butanol hydrochloride', 'Tirofiban, Hydrochloride', 'SCHEMBL41325', 'CHEMBL3189072', 'Tirofibanhydrochloride monohydrate', 'ACT04424', 'BCP06919', 'Tox21_112980', 'MFCD07368623', 's8594', 'Tox21_112980_1', 'CCG-222411', 'CS-0948', 'TIROFIBAN HYDROCHLORIDE [MART.]', 'TIROFIBAN HYDROCHLORIDE [VANDF]', 'NCGC00263584-01', '(2S)-2-(Butylsulfonylamino)-3-[4-[4-(4-piperidyl)butoxy]phenyl]propanoic acid hydrochloride hydrate', 'AS-11027', 'BT164476', 'HY-17369', 'Tirofiban hydrochloride monohydrate- Bio-X', 'TIROFIBAN HYDROCHLORIDE [ORANGE BOOK]', 'D01029', 'TIROFIBAN HYDROCHLORIDE MONOHYDRATE [MI]', 'A908673', 'Q-101314', 'TIROFIBAN HYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'Tirofiban hydrochloride monohydrate, >=98% (HPLC)', 'Q27108448', 'L-TYROSINE, N-(BUTYLSULFONYL)-O-(4-(4-PIPERIDINYL)BUTYL)-, HYDROCHLORIDE, HYDRATE (1:1:1)', 'tirofiban', 'Tirofiban (hydrochloride monohydrate)', '150915-40-5']	440.234493	2.43338	both	mcebio	pluskal_mce_1D1_A6_id
UFKLYTOEMRFKAD-UHFFFAOYSA-N	UFKLYTOEMRFKAD	COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1	COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1	cc-223	['cc-223', '1228013-30-6', 'Onatasertib', 'CC223', 'Onatasertib [USAN]', 'ATG-008', 'I8RA3543SY', '7-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)-1-((1r,4r)-4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one', 'CHEMBL3586404', 'CC 223', 'Onatasertib (USAN)', '3-[6-(2-hydroxypropan-2-yl)pyridin-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one', '7-(6-(2-Hydroxypropan-2-yl)pyridin-3-yl)-1-(trans-4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one', 'Pyrazino(2,3-b)pyrazin-2(1H)-one, 3,4-dihydro-7-(6-(1-hydroxy-1-methylethyl)-3-pyridinyl)-1-(trans-4-methoxycyclohexyl)-', 'Pyrazino[2,3-b]pyrazin-2(1H)-one, 3,4-dihydro-7-[6-(1-hydroxy-1-methylethyl)-3-pyridinyl]-1-(trans-4-methoxycyclohexyl)-', '7-(6-(2-Hydroxypropan-2-yl)pyridin-3-yl)-1-(trans-4-methoxycyclohexyl)-3,4-dihydropyrazino(2,3-b)pyrazin-2(1H)-one', '7-[6-(2-Hydroxypropan-2-yl)pyridin-3-yl]-1-(trans-4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one', 'compound 37 [PMID: 26083478]', 'ONATASERTIB [INN]', 'UNII-I8RA3543SY', 'ONATASERTIB [WHO-DD]', 'SCHEMBL138069', 'SCHEMBL153700', 'SCHEMBL800493', 'ATG008', 'GTPL8914', 'SCHEMBL16272828', 'EX-A781', 'UFKLYTOEMRFKAD-SHTZXODSSA-N', 'BCP09953', 'EX-A8313', 'BDBM50092783', 'MFCD28976054', 'NSC792971', 'NSC800982', 's7886', 'WHO 11237', 'AKOS030526335', 'CCG-268624', 'CS-4560', 'DB12570', 'NSC-792971', 'NSC-800982', 'SB19154', 'AC-31533', 'AS-35243', 'HY-16956', 'FT-0700128', 'NS00073369', 'D11663', 'J-690077', 'Q27075761', '1402453-64-8', '3,4-DIHYDRO-7-(6-(1-HYDROXY-1-METHYLETHYL)-3-PYRIDINYL)-1-(TRANS-4-METHOXYCYCLOHEXYL)PYRAZINO(2,3-B)PYRAZIN-2(1H)-ONE', '7-(6-(2-Hydroxypropan-2-yl)pyridin-3-yl)-1-((trans)-4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one', 'A13078', '1-((1beta,4alpha)-4-Methoxycyclohexane-1-yl)-7-(2-(1-methyl-1-hydroxyethyl)-5-pyridyl)-1,2,3,4-tetrahydropyrazino[2,3-b]pyrazine-2-one', 'cc-223', 'CC-223', '1228013-30-6']	397.21139	1.28615	positive	mcebio	pluskal_mce_1D1_A6_id
IYFNEFQTYQPVOC-UHFFFAOYSA-N	IYFNEFQTYQPVOC	CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1	CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1	Udenafil	['Udenafil', '268203-93-6', 'Zydena', 'DA-8159', 'L5IB4XLY36', '3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide', 'CID 6918523', '3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-N-{2-((2RS)- 1-methylpyrrolidin-2-yl)ethyl}-4-propoxybenzenesulfonamide', '3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxybenzenesulfonamide', 'DA 8159', 'Udenafil [USAN:INN]', 'UNII-L5IB4XLY36', '3-(1-METHYL-7-OXO-3-PROPYL-4,7-DIHYDRO-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-N-(2-((2RS)- 1-METHYLPYRROLIDIN-2-YL)ETHYL)-4-PROPOXYBENZENESULFONAMIDE', 'UDENAFIL [USAN]', 'Udenafil (USAN/INN)', 'UDENAFIL [INN]', 'UDENAFIL [MI]', 'UDENAFIL [MART.]', 'UDENAFIL [WHO-DD]', '5-(2-Propyloxy-5-(1-methyl-2-pyrollidinylethylamidosulfonyl)phenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo(4,3-d)pyrimidine-7-one', 'SCHEMBL120993', 'CHEMBL2103849', 'GTPL11577', 'DTXSID00870301', 'CHEBI:135926', 'IYFNEFQTYQPVOC-UHFFFAOYSA-N', 'BCP07585', 'EX-A3836', 'BDBM50602175', 'DA8159DA8159', 's6433', 'AKOS015902221', 'AKOS040742801', 'DB06267', 'ME-3113', 'SB17350', 'BS-16833', 'HY-18253', 'DA8159;DA 8159;DA-8159;Zydena', 'FT-0675724', 'FT-0675725', 'NS00010122', 'D10027', 'D70636', 'A898349', 'J-016558', 'Q4815980', 'Z2235811577', '3-(1-METHYL-7-OXO-3-PROPOXY-4,7-DIHYDRO-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-N-(2-(1-METHYLPYRROLIDIN-2-YL)ETHYL)-4-PROPOXYBENZENESULFONAMIDE', '3-(1-Methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-pyrrolidin-2-yl)-ethyl]-4-propoxy-benzenesulfonamide', '3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide', '3-{1-methyl-7-oxo-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzene-1-sulfonamide', '5-[2-propyloxy-5-[2-(1-methyl-2-pyrrolidinyl)ethylaminosulfonyl]phenyl]-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidine-7-one', 'BENZENESULFONAMIDE, 3-(4,7-DIHYDRO-1-METHYL-7-OXO-3-PROPOXY-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-N-(2-(1-METHYL-2-PYRROLIDINYL)ETHYL)-4-PROPOXY-', 'Benzenesulfonamide, 3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-N-(2-(1-methyl-2-pyrrolidinyl)ethyl)-4-propoxy-', 'Benzenesulfonamide, 3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxy-; Benzenesulfonamide, 3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxy- (9CI); DA 8159; Udenafil; Zydena', '5-[2-Propyloxy-5-[2-(1-Methyl-2-Pyrrolidinyl)Ethylaminosulfonyl]Phenyl]-1-Methyl-3-Propyl-1,6-Dihydr', 'DA8159', 'Udenafil', 'Udenafil', '268203-93-6']	516.251875	2.29382	both	mcebio	pluskal_mce_1D1_A6_id
JODKFOVZURLVTG-UHFFFAOYSA-N	JODKFOVZURLVTG	O=C(CBr)N1CC([N+](=O)[O-])([N+](=O)[O-])C1	O=C(CBr)N1CC([N+](=O)[O-])([N+](=O)[O-])C1	RRX-001	['RRX-001', '925206-65-1', '2-Bromo-1-(3,3-dinitroazetidin-1-yl)ethanone', '2-BROMO-1-(3,3-DINITROAZETIDIN-1-YL)ETHAN-1-ONE', 'ABDNAZ', 'Radiosensitizer rrx-001', '7RPW6SU9SC', 'Ethanone, 2-bromo-1-(3,3-dinitro-1-azetidinyl)-', 'MFCD25976849', 'UNII-7RPW6SU9SC', 'Nibrozetone', 'NIBROZETONE [USAN]', 'C5H6BrN3O5', 'Rrx 001', 'RRx001', 'SCHEMBL2249018', 'CHEMBL3526802', 'RRX 001 [WHO-DD]', '1-bromoacetyl-3,3-dinitroazetidine', 'BCP19228', 'EX-A2006', 's8405', 'n-(bromoacetyl)-3,3-dinitroazetidine', 'AKOS037644389', 'CCG-267126', 'CS-5286', 'DB12060', 'AC-32908', 'AS-53015', 'BR164811', 'HY-16438', 'SY100127', 'NS00072109', '2-Bromo-1-(3,3-dinitro-1-azetidinyl)ethanone', 'P15978', 'Q27268765', 'RRX-001', 'RRx-001', '925206-65-1']	266.949082	-0.5267999999999999	missing	mcebio	pluskal_mce_1D1_A6_id
VFIDUCMKNJIJTO-CJNGLKHVSA-N	VFIDUCMKNJIJTO	Cc1c2CCCc2c(OCC(O)C(C)NC(C)C)cc1	Cc1c2CCCc2c(OC[C@H](O)[C@@H](C)NC(C)C)cc1	Zenidolol	['Zenidolol', 'UNII-46OL1UC10R', '46OL1UC10R', '(+/-)-ICI-118551', 'ICI-118551', '2-Butanol, 1-((2,3-dihydro-7-methyl-1H-inden-4-yl)oxy)-3-((1-methylethyl)amino)-, (2R,3R)-rel-', '72795-26-7', 'Ici 118551', 'erythro-DL-1-(7-Methylindan-4-yloxy)-3-isopropylaminobutan-2-ol', 'Zenidolol (hydrochloride)', 'zenidolol [INN]', 'SCHEMBL14941581', 'DTXSID701033231', 'HY-100543', 'CS-0019688', 'Q27258947', '(2R,3R)-rel-1-[(2,3-Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanol', '2-Butanol, 1-[(2,3-dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-, (2R,3R)-', 'rac-(2R,3R)-1-[(7-methyl-2,3-dihydro-1H-inden-4- yl)oxy]-3-[(propan-2-yl)amino]butan-2-ol', '72795-01-8', 'ICI 118,551 (hydrochloride)', 'ICI-118551 hydrochloride', 'ICI-118551 HCl', '9GT820DINA', '72795-01-8 (HCl)', '2-Butanol, 1-((2,3-dihydro-7-methyl-1H-inden-4-yl)oxy)-3-((1-methylethyl)amino)-, hydrochloride (1:1), (2R,3R)-rel-', '(2R,3R)-3-(isopropylamino)-1-((7-methyl-2,3-dihydro-1H-inden-4-yl)oxy)butan-2-ol hydrochloride', 'ICI 118551 Hydrochloride', 'UNII-9GT820DINA', 'ICI 111581', 'Zenidolol hydrochloride', 'ICI-118551hydrochloride', 'DTXSID201339098', 'CS-1690', 'ICI-111581', 'HY-13951', 'Q27272535', '(2r,3r)-rel-3-isopropylamino-1-(7-methylindan-4-yloxy)-butan-2-ol hydrochloride', '(2R,3R)-rel-1-[(2,3-Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanol hydrochloride (1:1)', 'Zenidolol', 'ICI 118,551 (hydrochloride)', '72795-01-8']	277.204179	1.98338	positive	mcebio	pluskal_mce_1D1_A6_id
BFSRTTWIPACGMI-UHFFFAOYSA-N	BFSRTTWIPACGMI	C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(NC4CN(CCF)C4)cc3)ncc2C(F)(F)F)c1	C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(NC4CN(CCF)C4)cc3)ncc2C(F)(F)F)c1	CNX-2006	['CNX-2006', '1375465-09-0', 'cnx2006', 'N-(3-((2-((4-((1-(2-fluoroethyl)azetidin-3-yl)amino)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide', 'N-[3-[[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide', 'N-[3-[[2-[[4-[[1-(2-Fluoroethyl)-3-azetidinyl]amino]-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-2-propenamide', 'N-[3-({2-[(4-{[1-(2-FLUOROETHYL)AZETIDIN-3-YL]AMINO}-2-METHOXYPHENYL)AMINO]-5-(TRIFLUOROMETHYL)PYRIMIDIN-4-YL}AMINO)PHENYL]PROP-2-ENAMIDE', 'SCHEMBL7606842', 'CHEMBL3985592', 'BDBM238270', 'HMS3653K17', 'BCP08863', 'CNX 2006', 'EX-A1048', 'MFCD26142654', 's7206', 'AKOS027422744', 'CCG-269980', 'SB19367', 'NCGC00386271-01', 'NCGC00386271-03', 'AC-32831', 'HY-13897', 'MS-30011', 'US9409887, I-1', 'FT-0700181', 'SW219476-1', 'A906149', 'J-690149', 'N-(3-(2-(4-(1-(2-fluoroethyl)azetidin-3-ylamino)-2-methoxyphenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)phenyl)acrylamide', 'N-[3-({2-[(4-{[1-(2-Fluoroethyl)-3-azetidinyl]amino}-2-methoxyphenyl)amino]-5-(trifluoromethyl)-4-pyrimidinyl}amino)phenyl]acrylamide', 'N-[3-[[2-[[4-[[1-(2-Fluoroethyl)-3-azetidinyl]amino]-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-py', 'DA-45527', 'CNX-2006', 'CNX-2006', '1375465-09-0']	545.216236	2.3805200000000006	both	mcebio	pluskal_mce_1D1_A6_id
IGUBBWJDMLCRIK-UHFFFAOYSA-N	IGUBBWJDMLCRIK	CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F	CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F	PND-1186	['PND-1186', '1061353-68-1', 'VS-4718', 'PND1186', 'PND 1186', 'SR2516', 'SR-2516', 'L2BD0MW4OL', '2-((2-((2-Methoxy-4-morpholinophenyl)amino)-5-(trifluoromethyl)pyridin-4-yl)amino)-N-methylbenzamide', 'Benzamide, 2-[[2-[[2-methoxy-4-(4-morpholinyl)phenyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-', 'SR 2516', 'VS 4718', '2-(2-(2-methoxy-4-morpholinophenylamino)-5-(trifluoromethyl)pyridin-4-ylamino)-N-methylbenzamide', 'CHEMBL2430358', '2-((2-((2-methoxy-4-morpholinophenyl)amino)-5-(trifluoromethyl)pyridin-4-yl)amino)-N-methylbenzamide.', '2-(2-(2-Methoxy-4-morpholinophenylamino)-5-(trifluoromethyl)pyridine-4-ylamino)-N-methylbenzamide', '2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide', 'Benzamide, 2-((2-((2-methoxy-4-(4-morpholinyl)phenyl)amino)-5-(trifluoromethyl)-4-pyridinyl)amino)-N-methyl-', 'SR-2156', 'PND-1186 (VS-4718)', 'UNII-L2BD0MW4OL', 'SCHEMBL47360', 'GTPL8742', 'CHEMBL3040440', 'Vs-4718(pnd1186)', 'EX-A505', 'HMS3673G09', 'BCP10711', 'BDBM50440659', 'MFCD28125506', 'NSC783102', 's7653', 'VS4718', 'AKOS026750279', 'CCG-269701', 'CS-1584', 'DB15273', 'NSC-783102', 'SB17061', 'NCGC00378620-04', 'AC-33052', 'AS-55857', 'HY-13917', 'FT-0729392', 'Q27089163', '2-[(2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-5-(trifluoromethyl)pyridin-4-yl)amino]-N-methylbenzamide', 'N-Methyl-2-{[2-{[-2-(methyloxy)-4-(4-morpholinyl)phenyl]amino}-5-(trifluoromethyl)-4-pyridinyl]amino}benzamide', 'DA-48063', 'J3.509.928J', 'VS-4718; SR-2516', 'PND-1186', 'PND-1186', '1061353-68-1']	501.198774	2.31752	both	mcebio	pluskal_mce_1D1_A6_id
AYMYWHCQALZEGT-ORCRQEGFSA-N	AYMYWHCQALZEGT	O=C(C=Cc1cc(O)c(O)cc1)c1c(O)cc(O)cc1	O=C(/C=C/c1cc(O)c(O)cc1)c1c(O)cc(O)cc1	butein	"['butein', '487-52-5', ""2',3,4,4'-Tetrahydroxychalcone"", ""2',4',3,4-Tetrahydroxychalcone"", ""3,4,2',4'-Tetrahydroxychalcone"", 'AC1NQY7L', '(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one', 'UNII-4WVS5M0LGF', '4WVS5M0LGF', 'EINECS 207-659-5', 'CHEBI:3237', 'NSC-652892', '(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one', 'CHEMBL128000', '2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-', 'ISOLIQUIRITIGENIN METABOLITE M4', ""(E)-2',3,4,4'-terahydroxychalcone"", ""Chalcone, 2',3,4,4'-tetrahydroxy-"", '21849-70-7', ""Acrylophenone, 2',4'-dihydroxy-3-(3,4-dihydroxyphenyl)-"", ""TETRAHYDROXYCHALCONE, 3,4,2',4'-"", '2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-', '1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one', '2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(3,4-DIHYDROXYPHENYL)-, (E)-', 'Butein, solid', 'LAVENDUSTINC', '2-Propen-1-one,1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-', 'Butein, analytical standard', 'SCHEMBL139243', '2,3,4,4-tetrahydroxy Chalcone', 'CHEBI:92312', ""3,4,2',4'-Tetrahydroxychalone"", 'DTXSID101025569', ""2',3,4,4'-Tetrahydroxy-chalcone"", ""3,4,2'',4''-tetrahydroxychalone"", '2-Propen-1-one,1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-', 'BDBM50042949', 'HSCI1_000162', 'LMPK12120111', 'NSC652892', 's8036', '(2E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one', 'AKOS032948361', 'CCG-208298', 'CS-5675', '2 inverted exclamation mark ,3,4,4 inverted exclamation mark -tetrahydroxy Chalcone', 'NCGC00163519-01', 'AS-35311', 'HY-16558', ""2',3,4,4'-Tetrahydroxychalcone; Butein"", 'B3803', 'SW219249-1', 'C08578', 'A871883', ""Chalcone, 2',3,4,4'-tetrahydroxy-(7CI,8CI)"", 'SR-05000002316', 'Q5002498', 'SR-05000002316-2', 'BRD-K17497770-001-01-0', 'Z2312273638', '3-(3,4-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone', '(E)-3-(3,4-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone', '(E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one', 'MFCD00017300', '2’,3,4,4’-tetrahydroxy Chalcone', 'butein', 'Butein', '487-52-5']"	272.068473	0.4460399999999999	missing	mcebio	pluskal_mce_1D1_A6_id
GISJHCLTIVIGLX-UHFFFAOYSA-N	GISJHCLTIVIGLX	O=C(Cc1c(F)cccc1F)Nc1nccc(OCc2ccc(Cl)cc2)c1	O=C(Cc1c(F)cccc1F)Nc1nccc(OCc2ccc(Cl)cc2)c1	CPDA	['CPDA', '1415834-63-7', 'Benzeneacetamide, N-[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]-2,6-difluoro-', 'N-[4-[(4-chlorophenyl)methoxy]pyridin-2-yl]-2-(2,6-difluorophenyl)acetamide', 'CHEMBL2337808', 'SCHEMBL14156872', 'BCP32596', 'EX-A5032', 'MFCD29472572', 'AKOS027447209', 'N-[4-[(4-Chlorophenyl)methoxy]-2-pyridinyl]-2,6-difluoro-benzeneacetamide', 'CS-4991', 'NCGC00484076-01', 'BS-51583', 'HY-18685', 'N17023', 'N-(4-((4-Chlorobenzyl)oxy)pyridin-2-yl)-2-(2,6-difluorophenyl)acetamide', 'N-[4-(4-Chlorobenzyloxy)-2-pyridyl]-2,6-difluorobenzeneacetamide', 'CPDA', 'CPDA', '1415834-63-7']	388.079012	3.820960000000002	positive	mcebio	pluskal_mce_1D1_A6_id
IBYCYJFUEJQSMK-UHFFFAOYSA-N	IBYCYJFUEJQSMK	CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1	CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1	Etifoxine	['Etifoxine', '21715-46-8', 'Etifoxin', 'HOE 36801', 'HOE 36-801', 'HOE-36801', 'X24X82MX4X', '6-chloro-N-ethyl-4-methyl-4-phenyl-3,1-benzoxazin-2-amine', '6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-benzo[d][1,3]oxazin-2-amine', 'Etifoxinum [Latin]', 'Etifoxina [Spanish]', 'HOE36801', 'Etifoxinum [INN-Latin]', 'Etifoxina [INN-Spanish]', 'Etifoxinum', 'Etifoxina', 'BRN 0548223', 'Etifoxine (INN/BAN)', 'ETIFOXINE [INN]', 'ETIFOXINE [MI]', 'ETIFOXINE [WHO-DD]', 'Etifoxine [INN:BAN:DCF]', 'UNII-X24X82MX4X', 'SCHEMBL431973', 'GTPL5468', 'CHEMBL2106227', 'DTXSID00865010', 'CHEBI:135272', '6-Chloro-2-ethylamino-4-methyl-4-phenyl-4H-3,1-benzoxazine', '6-Chloro-2-(ethylamino)-4-methyl-4-phenyl-4H-3,1-benzoxazine', '2-Aethylamino-6-chlor-4-methyl-4-phenyl-4H-3,1-benzoxazin [German]', '4H-3,1-Benzoxazin-2-amine, 6-chloro-N-ethyl-4-methyl-4-phenyl-', '4H-3,1-BENZOXAZINE, 6-CHLORO-2-ETHYLAMINO-4-METHYL-4-PHENYL-', 'HY-16579A', 'AKOS030526117', 'CS-1104', 'DB08986', 'MRF-0000029', 'NCGC00350400-01', 'MS-24338', '4692B', 'NS00015410', 'D07320', 'F81216', 'SR-01000945088', 'J-014253', 'Q3592452', 'SR-01000945088-1', '2-Aethylamino-6-chlor-4-methyl-4-phenyl-4H-3,1-benzoxazin', '6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine', '2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylicacidhydrazide', '6-chloro-2-ethylamino-4-methyl-4-phenyl-4h-3,1-benzoxazine hydrochloride', '6-chloro-N-ethyl-4-methyl-4-phenyl-2,4-dihydro-1H-3,1-benzoxazin-2-imine', 'Etifoxine', 'Etifoxine', '21715-46-8']	300.102941	3.931470000000002	positive	mcebio	pluskal_mce_1D1_A7_id
ZDRQMXCSSAPUMM-UHFFFAOYSA-N	ZDRQMXCSSAPUMM	O=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12	O=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12	Oncrasin-1	['Oncrasin-1', '75629-57-1', '1-(4-chlorobenzyl)-1H-indole-3-carbaldehyde', 'Oncrasin 1', '1-[(4-chlorophenyl)methyl]-1h-indole-3-carboxaldehyde', '1-[(4-Chlorophenyl)methyl]-1H-indole-3-carbaldehyde', 'C16H12ClNO', 'MFCD01051808', '1-(4-Chloro-benzyl)-1H-indole-3-carbaldehyde', '1-(4-Chlorobenzyl)-1H-indole-3-carboxaldehyde', '1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde', 'Cambridge id 5601604', 'ONC-1', 'SCHEMBL4363978', 'CHEMBL1775048', 'N-4-chlorobenzyl-3-formylindole', 'DTXSID00997062', 'CHEBI:178196', 'ZDRQMXCSSAPUMM-UHFFFAOYSA-N', 'HMS3413L20', 'HMS3677L20', 'Oncrasin-1, >=98% (HPLC)', '1-(4-chlorobenzyl)-3-formylindole', 'HB0473', 'NSC812292', 'AKOS000111546', 'CS-3171', 'NSC-812292', 'N-4-chlorobenzylindole-3-carboxaldehyde', '1-(4-chlorobenzyl)indole-3-carbaldehyde', 'AS-65841', 'BP-25398', 'HY-16662', 'BB 0217526', 'FT-0734916', 'O0450', 'S0780', '1-(p-chlorobenzyl)-1H-indole-3-carbaldehyde', 'EN300-228659', 'AB00090171-01', 'Z57625130', 'ALBB-001442', 'BBL015259', 'STK347777', 'DB-017303', '1-(4-CHLORO-BENZYL)-1 H-INDOLE-3-CARBALDEHYDE', '1h-indole-3-carboxaldehyde, 1-[(4-chlorophenyl)methyl]-', 'Oncrasin-1', 'Oncrasin-1', '75629-57-1']	269.060742	3.6176600000000017	positive	mcebio	pluskal_mce_1D1_A7_id
AJLOJUFSIDSBNN-UHFFFAOYSA-N	AJLOJUFSIDSBNN	CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1	CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1	ILK-IN-2	"['ILK-IN-2', '2070015-22-2', 'OSU-T315', 'N-methyl-3-[2-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide', ""N-Methyl-3-(1-(4-(piperazin-1-yl)phenyl)-3-(4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-1H-pyrazol-5-yl)propanamide"", ""N-methyl-3-{1-[4-(piperazin-1-yl)phenyl]-3-[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-1H-pyrazol-5-yl}propanamide"", 'BCP30839', 'VHD01522', 's6840', 'AKOS030260474', 'CS-4936', 'BS-16454', 'HY-18676', 'D71155', 'ILK-IN-1;OSU-T315;OSU T315;OSUT315', 'ILK-IN-2', 'OSU-T315', '2070015-22-2']"	533.240245	3.8732200000000017	both	mcebio	pluskal_mce_1D1_A7_id
XTPOZVLRZZIEBW-SCFUHWHPSA-N	XTPOZVLRZZIEBW	Nc1ccc(CCNc2c3ncn(C4OC(CO)C(O)C4O)c3ncn2)cc1	Nc1ccc(CCNc2c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3ncn2)cc1	APNEA	['APNEA', '89705-21-5', 'n6-[2-(4-aminophenyl)ethyl]adenosine', 'N6-2-(4-AMINOPHENYL)ETHYL-ADENOSINE', 'N6-2-(4-Aminophenyl)ethyladenosine', 'CHEMBL1256714', 'N-[2-(4-aminophenyl)ethyl]adenosine', '(2R,3R,4S,5R)-2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'SMR000326823', 'N-[2-(4-Aminophenyl)ethyl]-adenosine', 'MLS000859964', 'MLS002153195', 'SCHEMBL1230660', 'DTXSID40433272', 'XTPOZVLRZZIEBW-SCFUHWHPSA-N', 'HMS2233B08', 'BDBM50453442', 'AKOS030526973', 'CS-4923', 'HY-18687', 'MS-26380', 'N6 -(2-(4-aminophenyl)ethyl) adenosine', 'N6-2-(4-Aminophenyl)ethyladenosine, >95%', 'F85266', 'A922602', 'QA2', 'APNEA', 'APNEA', '89705-21-5']	386.170253	-1.5697499999999982	both	mcebio	pluskal_mce_1D1_A7_id
URSQNPPONHUJDL-UHFFFAOYSA-N	URSQNPPONHUJDL	O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1	O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1	313254-51-2	['313254-51-2', 'ICA-121431', 'ICA 121431', '2,2-diphenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide', '2,2-diphenyl-N-(4-(N-(thiazol-2-yl)sulfamoyl)phenyl)acetamide', 'CHEMBL3617053', '2,2-DIPHENYL-N-[4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-ACETAMIDE', '2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide', 'Oprea1_549338', 'Oprea1_750763', 'SCHEMBL15113469', 'BCP28611', 'BDBM50118516', 'MFCD00992334', 'AKOS000487880', 'NCGC00379252-02', 'HY-16787', 'MS-28143', '2,2-Diphenyl-N-[4-(thiazol-2-ylsulfamoyl', 'F16058', 'EN300-1212519', 'A924466', 'SR-01000004656', 'SR-01000004656-1', 'Z30538253', 'F0012-0842', '?-Phenyl-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]benzeneacetamide', '2,2-DIPHENYL-N-{4-[(1,3-THIAZOL-2-YL)SULFAMOYL]PHENYL}ACETAMIDE', '8DE', 'STK081225', 'A13773', '313254-51-2', 'ICA-121431', '313254-51-2']	449.086783	3.735850000000003	both	mcebio	pluskal_mce_1D1_A7_id
LKOFXMLMYKWELM-UHFFFAOYSA-N	LKOFXMLMYKWELM	CN1C(=O)c2ccccc2N(C)c2nc(Nc3cn(C4CCNCC4)nc3)ncc21	CN1C(=O)c2ccccc2N(C)c2nc(Nc3cn(C4CCNCC4)nc3)ncc21	XMD-17-51	['XMD-17-51', '1628614-50-5', '5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one', '5,11-Dimethyl-2-((1-(piperidin-4-yl)-1H-pyrazol-4-yl)amino)-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', 'SCHEMBL16065790', 'XMD1751', 'BCP29865', 'EX-A3249', 'AKOS040745088', 'XMD 17 51; XMD1751', 'AC-35687', 'HY-117291', 'CS-0065200', 'S0177', 'XMD-17-51 (Trifluoroacetate)', '2436579-93-8', 'XMD-17-51 (TFA)', 'HY-117291A', 'MS-29616', 'CS-0065201', 'XMD-17-51 Trifluoroacetate (1628614-50-5 free base)', 'XMD-17-51', 'XMD-17-51 (Trifluoroacetate)', None]	404.207307	0.7413400000000003	positive	mcebio	pluskal_mce_1D1_A7_id
YASYAEVZKXPYIZ-MRXNPFEDSA-N	YASYAEVZKXPYIZ	COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1	COCCOCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1	SP-420	['SP-420', '911714-45-9', 'UNII-WBX54NZ436', 'WBX54NZ436', 'Sp420', '(4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid', '(4S)-2-{2-Hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl}-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid', '(4S)-4,5-Dihydro-2-(2-hydroxy-4-(2-(2-methoxyethoxy)ethoxy)phenyl)-4-methyl-4-thiazolecarboxylic acid', '(S)-2-(2-hydroxy-4-(2-(2-methoxyethoxy)ethoxy)phenyl)-4-methyl-4,5-dihydrothiazole-4-carboxylic acid', '4-Thiazolecarboxylic acid, 4,5-dihydro-2-(2-hydroxy-4-(2-(2-methoxyethoxy)ethoxy)phenyl)-4-methyl-, (4S)-', '(S)-4,5-dihydro-2-[2-hydroxy-4-(3,6-dioxaheptyloxy)phenyl]-4-methyl-4-thiazolecarboxylic acid', '(4S)-4,5-dihydro-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-4-thiazolecarboxylic acid', 'SCHEMBL1314903', 'CHEMBL1092665', 'EX-A213', 'YASYAEVZKXPYIZ-MRXNPFEDSA-N', 'BCP07679', 'MFCD28053480', 'SP 420', 'AKOS030526989', 'NCGC00484082-01', 'AC-35474', 'HY-16912', 'MS-25557', '1221411-71-8;SP420;SP 420', '(S)-2-(2-hydroxy-4-(2-(2-methoxyethoxyl)ethoxy)phenyl)-4-methyl-4,5-dihydrothiazole-4-carboxylic acid', '4-Thiazolecarboxylic acid, 4,5-dihydro-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-, (4S)-', '(S)-2-[2-Hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-2-thiazoline-4beta-carboxylic acid', 'SP-420', 'SP-420', '911714-45-9']	355.108958	0.7911700000000004	both	mcebio	pluskal_mce_1D1_A7_id
SRPXSILJHWNFMK-MEDUHNTESA-N	SRPXSILJHWNFMK	NC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21	N[C@@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21	Dasotraline	['Dasotraline', '675126-05-3', '(1R,4S)-trans-Norsertraline', '(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine', 'Norsertraline, (1R,4S)-trans-', 'SEP-225289', '4D28EY0L5T', 'Dasotraline [USAN:INN]', 'UNII-4D28EY0L5T', 'DASOTRALINE [INN]', 'Dasotraline (USAN/INN)', 'DASOTRALINE [USAN]', 'DASOTRALINE [WHO-DD]', 'SCHEMBL263142', 'Dasotraline; SEP 225289', 'GTPL8308', 'CHEMBL3301595', 'DTXSID20217855', 'BCP24754', 'EX-A2622', 'Dasotraline(SEP-225289) free base', 'DB12305', 'SEP-225,289', 'AC-36184', 'HY-12850', 'CS-0012724', 'NS00069019', 'D10700', 'A857937', 'Q27076989', '(1r,4s)-4-(3,4-dichloro-phenyl)-1,2,3,4-tetrahydro-naphthalen-1-ylamine', '1-NAPHTHALENAMINE, 4-(3,4-DICHLOROPHENYL)-1,2,3,4-TETRAHYDRO-, (1R,4S)-', 'Dasotraline(SEP-225289)', '4beta-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydronaphthalene-1alpha-amine', '675126-08-6', 'Dasotraline (hydrochloride)', 'Dasotraline hydrochloride', '(1R,4S)-N-Desmethyl Sertraline Hydrochloride', 'Dasotraline HCl', 'rac-trans-N-Desmethyl Sertraline Hydrochloride', 'SEP-225289 hydrochloride', '1310676-34-6', '(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride', 'Dasotraline hydrochloride [USAN]', '1VIY7J4C0I', '(1R,4S)-trans-Norsertraline hydrochloride', 'Norsertraline hydrochloride, (1R,4S)-trans-', '675126-08-6 (HCl)', '(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride', '1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-, (1R,4S)-, hydrochloride', 'Dasotraline hydrochloride (USAN)', 'UNII-1VIY7J4C0I', 'Dastroline', 'Dastroline HCl', 'SCHEMBL332749', 'CHEMBL3301596', 'SEP-225289 HCI', 'AMY42339', 'BCP20104', 'EX-A1327', 'HY-12850A', 'AKOS037646073', 'CS-6392', 'trans-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine Hydrochloride', 'AC-35851', 'AS-66307', 'DASOTRALINE HYDROCHLORIDE [WHO-DD]', 'D10870', 'D86454', 'A902717', 'J-005932', 'Q27252954', '(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine Hydrochlorid', '(1r,4s)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-aminehydrochloride', 'Dasotraline', 'Dasotraline (hydrochloride)', '675126-08-6']	291.058155	4.754770000000003	positive	mcebio	pluskal_mce_1D1_A7_id
MLRBBGFHILYDBK-UHFFFAOYSA-N	MLRBBGFHILYDBK	O=S(=O)(c1ccc(Br)s1)n1cccn1	O=S(=O)(c1ccc(Br)s1)n1cccn1	Qstatin	['Qstatin', '902688-24-8', '1-((5-Bromothiophen-2-yl)sulfonyl)-1H-pyrazole', '1-(5-bromothiophene-2-sulfonyl)-1h-pyrazole', '1-(5-bromanylthiophen-2-yl)sulfonylpyrazole', 'MLS000044947', '7Y3', 'Q-statin; Q statin', '1-(5-bromothiophen-2-yl)sulfonylpyrazole', 'CHEMBL1605637', 'SCHEMBL25349737', 'HMS2405J06', 'BCP32683', 'CLB68824', 'MFCD05117319', 'AKOS001788429', 'BS-17927', 'SMR000023054', 'HY-124796', 'CS-0087728', 'EU-0056856', '1-(5-Bromothiophen-2-ylsulfonyl)-1H-pyrazole', '1-[(5-bromothien-2-yl)sulfonyl]-1H-pyrazole', 'D81327', 'Qstatin', 'Qstatin', '902688-24-8']	291.897582	1.83609	missing	mcebio	pluskal_mce_1D1_A7_id
SCJNYBYSTCRPAO-LXBQGUBHSA-N	SCJNYBYSTCRPAO	CN(C)CC=CC(=O)Nc1cnc(C(=O)NC2(C)CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1	CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1	Mevociclib	['Mevociclib', '1816989-16-8', 'SY-1365', 'Mevociclib [INN]', 'CHEMBL4582951', '704LW082GI', 'SY1365', '1816989-16-8 (free base)', 'N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide', 'N-[(1S,3R)-3-[[5-Chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino]-1-methylcyclohexyl]-5-[[(2E)-4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-2-pyridinecarboxamide', '2-Pyridinecarboxamide, N-((1S,3R)-3-((5-chloro-4-(1H-indol-3-yl)-2-pyrimidinyl)amino)-1-methylcyclohexyl)-5-(((2E)-4-(dimethylamino)-1-oxo-2-buten-1-yl)amino)-', 'N-((1S,3R)-3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)-1-methylcyclohexyl)-5-((E)-4-(dimethylamino)but-2-enamido)picolinamide', 'N-((1S,3R)-3-(5-Chloro-4-(1H-indol-3-yl)-pyrimidin-2-ylamino)-1-methylcyclohexyl)-5-((E)-4-(dimethylamino)but-2-enamido)picolinamide', 'N-((1S,3R)-3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)-1-methylcyclohexyl)-5-(((E)-4-(dimethylamino)but-2-enoyl)amino)pyridine-2-carboxamide', 'Mevociclib [WHO-DD]', 'UNII-704LW082GI', 'SCHEMBL17150697', 'GTPL10467', 'EX-A3114', 'N-[(1S,3R)-3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-1-methylcyclohexyl]-5-[(2E)-4-(dimethylamino)but-2-enamido]pyridine-2-carboxamide', 'BDBM50528812', 'NSC830173', 'ZB1598', 'AKOS040739507', 'NSC-830173', 'AC-36338', 'MS-30489', 'compound 264 [WO2015154039A2]', 'HY-128587', 'CS-0095954', 'A930233', 'N-((1S,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-1-methylcyclohexyl)-5-((E)-4-(dimethylamino)but-2-enamido)picolinamide', 'Mevociclib', 'Mevociclib', '1816989-16-8']	586.25715	3.648430000000001	both	mcebio	pluskal_mce_1D1_A7_id
PKNYXWMTHFMHKD-UHFFFAOYSA-N	PKNYXWMTHFMHKD	CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O	CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O	GW7647	['GW7647', '265129-71-3', 'GW 7647', 'GW-7647', '2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid', '2-[[4-[2-[[(cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoic acid', 'NTL2A9CAZ7', 'CHEMBL21241', '2-((4-(2-(3-Cyclohexyl-1-(4-cyclohexylbutyl)ureido)ethyl)phenyl)thio)-2-methylpropanoic acid', 'CHEBI:70778', 'MFCD06798379', '2-[[4-[2-[[(cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoicacid', '2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid', '2-((4-(2-(1-cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid', '2-(4-(2-(1-(4-cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid', '2-(4-(2-(1-(cyclohexanebutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid', '2-(4-(2-(1-Cyclohexanebutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid', '2-({4-{2-{{(cyclohexylamino)carbonyl}(4-cyclohexylbutyl)amino}ethyl}phenyl}thio)-2-methylpropanoic acid', '2-(4-{2-[3-Cyclohexyl-1-(4-cyclohexyl-butyl)-ureido]-ethyl}-phenylsulfanyl)-2-methyl-propionic acid', 'Propanoic acid, 2-((4-(2-(((cyclohexylamino)carbonyl)(4-cyclohexylbutyl)amino)ethyl)phenyl)thio)-2-methyl-', 'Propanoic acid, 2-[[4-[2-[[(cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methyl-', 'Tocris-1677', 'SR-01000076211', '2VN', 'Spectrum5_001993', 'UNII-NTL2A9CAZ7', 'Lopac-G-6793', 'Lopac0_000530', 'MLS002172452', 'SCHEMBL361372', 'GTPL2674', 'DTXSID1040748', 'cid_3392731', 'EX-A132', 'HMS2233O16', 'HMS3261J21', 'HMS3268M21', 'HMS3372N10', 'HMS3412B12', 'HMS3650E20', 'HMS3676B12', 'HMS3749K21', 'BCP04438', 'GW-7647X', 'Tox21_500530', 'BDBM50099491', 'AKOS024456744', 'BCP9000753', 'CCG-204620', 'CS-7924', 'GW7647/GW-7647', 'LP00530', 'SB19052', 'SDCCGSBI-0050513.P002', '2-(4-(2-(1-Cyclohexanebutyl)-3-cyclohexylureido)ethyl)-phenyl-thio)-2-methyl-propionic acid', 'NCGC00015480-01', 'NCGC00015480-02', 'NCGC00015480-03', 'NCGC00015480-04', 'NCGC00015480-05', 'NCGC00015480-06', 'NCGC00015480-07', 'NCGC00015480-08', 'NCGC00015480-09', 'NCGC00015480-10', 'NCGC00015480-11', 'NCGC00015480-13', 'NCGC00015480-19', 'NCGC00015480-20', 'NCGC00025258-01', 'NCGC00025258-02', 'NCGC00025258-03', 'NCGC00025258-04', 'NCGC00025258-05', 'NCGC00025258-06', 'NCGC00261215-01', 'AC-30263', 'HY-13861', 'MS-29342', 'SMR001254086', 'BCP0726000076', 'GW7647, >=98% (HPLC)', 'EU-0100530', 'FT-0709100', 'G 6793', 'A877207', 'J-016457', 'SR-01000076211-1', 'SR-01000076211-3', 'SR-01000076211-5', 'SR-01000076211-9', 'BRD-K96263742-001-02-3', 'BRD-K96263742-001-12-2', 'GW7647 - CAS 265129-71-3', 'Q27077952', '2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)ethyl)phenylthio)-2-methylpropanoic acid', '2-(4-(2-(1-CYCLOHEXANEBUTYL)-3-CYCLOHEXYLUREIDO)ETHYL) PHENYL THIO)-2-METHYL PROPIONIC ACID', '2-(4-(2-(1-Cyclohexanebutyl)-3-cyclohexylureido)ethyl)?phenyl?thio)-2-methyl?propionic acid', '2-[4-[2-(4-cyclohexylbutyl-(cyclohexylcarbamoyl)amino)ethyl]phenyl]sulfanyl-2-methylpropanoic acid', 'GW7647', 'GW7647', '265129-71-3']	502.322914	7.116580000000007	both	mcebio	pluskal_mce_1D1_A8_id
QJHCTHPYUOXOGM-UHFFFAOYSA-N	QJHCTHPYUOXOGM	OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1	OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1	BRL-15572	['BRL-15572', '734517-40-9', 'BRL 15572', 'BRL15572', 'BRL-15,572', '3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol', 'CHEBI:64060', 'BRL-15572free', 'BRL-15572 free', 'LY8CZE6XUD', 'J878.866I', '4-(3-Chlorophenyl)-alpha-(diphenylmethyl)-1-piperazineethanol', '3-(4-(3-Chlorophenyl)piperazin-1-yl)-1,1-diphenylpropan-2-ol', '3-(4-(3-Chlorophenyl)-1-piperazinyl)-1,1-diphenyl-2-propanol', '1-(Diphenylmethyl)-2-(4-(3-chlorophenyl)-1-piperazinyl)ethanol', '3-(4-(3-Chlorophenyl) piperazin-1-yl)-1,1,-diphenyl-2-propanol', 'UNII-LY8CZE6XUD', '4-(3-Chlorophenyl)-alpha-(diphenylmethyl)-1-piperazineethanol hydrochloride', '1-Piperazineethanol, 4-(3-chlorophenyl)-alpha-(diphenylmethyl)-', 'Biomol-NT_000118', 'GTPL10', 'Lopac0_000185', 'BPBio1_000265', 'CHEMBL534232', 'SCHEMBL7741355', 'DTXSID4043983', 'BDBM85165', '3-(4-(3-chlorophenyl)piperazin-1-yl)-1,1-diphenyl-2-propanol', 'BCP30209', 'PDSP1_000534', 'PDSP2_000532', 'AKOS037649318', 'CCG-204280', 'SB19509', 'SDCCGSBI-0050173.P002', 'NCGC00015173-02', 'NCGC00015173-03', 'NCGC00015173-04', 'NCGC00015173-05', 'NCGC00015173-08', 'NCGC00025039-02', 'NCGC00025039-03', 'BS-18031', 'E74570', 'L000142', 'Q4836376', 'BRD-A51829654-001-01-4', 'BRD-A51829654-003-02-8', '3-[4-(3-chlorophenyl) piperazin-1-yl]-1,1-diphenyl-2-propanol', '3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-di(phenyl)propan-2-ol', '1-PIPERAZINEETHANOL, 4-(3-CHLOROPHENYL)-.ALPHA.-(DIPHENYLMETHYL)-', '4-(3-CHLOROPHENYL)-.ALPHA.-(DIPHENYLMETHYL)-1-PIPERAZINEETHANOL', 'BRL15572; BRL 15572; BRL-15,572; BRL 15,572; BRL15,572', '193611-72-2', 'BRL-15572 (dihydrochloride)', 'BRL-15572 dihydrochloride', '3-(4-(3-chlorophenyl)piperazin-1-yl)-1,1-diphenylpropan-2-ol dihydrochloride', 'BRL-15572 2HCl', '3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol;dihydrochloride', 'BRL 15572 dihydrochloride', 'BRL-15572 diHCl', 'BRL-15572dihydrochloride', 'BRL 15573 dihydrochloride', 'BRL 15572 HCL', 'DTXSID70872473', 'BCP03480', 's2677', 'CCG-269542', 'CS-0423', 'HY-13200', 'SW219375-1', 'BRL-15572', 'BRL-15572 (dihydrochloride)', '193611-72-2']	406.181191	4.164970000000004	positive	mcebio	pluskal_mce_1D1_A8_id
NDEBZCZEAVMSQF-GOTSBHOMSA-N	NDEBZCZEAVMSQF	CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1	CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1	1373215-15-6	['1373215-15-6', 'LY3000328', 'LY 3000328', 'LY-3000328', '1210T8CX6K', 'Z-FL-COCHO', 'UNII-1210T8CX6K', 'CHEMBL3342553', 'N-((3R,4S)-3,4-Dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluorobenzamide', '[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate', 'Benzamide, N-((3R,4S)-3,4-dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluoro-', '(3R,4S)-4-(4-fluorobenzamido)-6-(4-(oxetan-3-yl)piperazin-1-yl)chroman-3-yl methylcarbamate', '(3r,4s)-4-[(4-Fluorobenzoyl)amino]-6-[4-(Oxetan-3-Yl)piperazin-1-Yl]-3,4-Dihydro-2h-Chromen-3-Yl Methylcarbamate', 'NDEBZCZEAVMSQF-GOTSBHOMSA-N', 'SCHEMBL2618738', 'DTXSID40737323', 'BCP14297', 'EX-A2231', 'BDBM50030823', 'AKOS030526459', 'CS-1120', 'NCGC00378866-01', 'BS-15315', 'HY-15533', 'Cathepsin S inhibitorCathepsin S inhibitor', 'C72497', 'Q27452973', '(3R,4S)-4-(4-Fluorobenzamido)-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl methylcarbamate', '(3R,4S)-4-(4-fluorobenzamido)-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl N-methylcarbamate', '[(3R,4S)-4-[(4-Fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]chroman-3-yl]N-methylcarbamate', '2FZ', '1373215-15-6', 'LY 3000328', '1373215-15-6']	484.212198	0.9821600000000006	both	mcebio	pluskal_mce_1D1_A8_id
LIPNXDIBECKOMJ-UHFFFAOYSA-N	LIPNXDIBECKOMJ	O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1	O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1	MK2-IN-1	['MK2-IN-1', '1314118-92-7', 'CHEMBL1938681', '5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide', '5-(4-chlorophenyl)-N-(4-(piperazin-1-yl)phenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide', 'SCHEMBL15508852', 'BDBM50362106', 'AKOS030260395', 'NCGC00388282-01', 'HY-12834', 'A906249', '5-(4-Chlorophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furamide', '1314118-94-9', 'MK2-IN-1 (hydrochloride)', 'MK2-IN-1 hydrochloride', 'MK25', 'MK2-IN-1 HCl', '5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;hydrochloride', 'MK2-IN-1hydrochloride', 'CHEMBL2017620', 'MK 25', 'HY-12834A', 'CS-4584', 'BS-14897', 'C72259', 'A906250', '5-(4-chlorophenyl)-N-(4-(piperazin-1-yl)phenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide HCl', '5-(4-Chlorophenyl)-N-(4-(piperazin-1-yl)phenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide hydrochloride', '5-(4-chlorophenyl)-N-[4-(1-piperazinyl)-phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide monohydrochloride', '5-(4-Chlorophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furamide hydrochloride (1:1)', 'MK2-IN-1', 'MK2-IN-1 (hydrochloride)', '1314118-94-9']	472.166604	4.000940000000004	positive	mcebio	pluskal_mce_1D1_A8_id
GMIZZEXBPRLVIV-SECBINFHSA-N	GMIZZEXBPRLVIV	Cn1cc(-c2c3nc(C4CCCNC4)c(Br)c(N)n3nc2)cn1	Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1	891494-63-6	['891494-63-6', 'SCH900776', 'SCH 900776', 'SCH-900776', 'MK-8776 (SCH 900776)', '(R)-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine', 'K2ZSF0992C', 'CHEMBL2386889', 'SCH900776 S-isomer', '(R)-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo(1,5-a)pyrimidin-7-amine', '6-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-((3R)-piperidin-3-yl)pyrazolo(1,5-a)pyrimidin-7-amine', '6-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(3R)-3-piperidinylpyrazolo[1,5-a]pyrimidin-7-amine', 'Pyrazolo(1,5-a)pyrimidin-7-amine, 6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(3R)-3-piperidinyl-', '6-bromo-3-(1-methyl-1h-pyrazol-4-yl)-5-(3r)-3-piperidinylpyrazolo(1,5-a)pyrimidin-7-amine', 'UNII-K2ZSF0992C', 'MK 8776', 'MK-8776 dihydrochloride', 'SCH900776 dihydrochloride', 'SCHEMBL2408669', 'DTXSID00237551', 'EX-A141', '6-BROMO-3-(1-METHYLPYRAZOL-4-YL)-5-[(3R)-PIPERIDIN-3-YL]PYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE', 'BDBM50434372', 'MFCD20922873', 'NSC800880', 's2735', 'AKOS024464752', 'CCG-268365', 'CS-1117', 'DB11899', 'NSC-800880', 'NCGC00386188-01', 'NCGC00386188-03', 'AC-32854', 'AS-16307', 'HY-15532', 'NS00072861', 'SW219954-1', 'J-518349', '(r)-(-)-6-bromo-3-(1-methyl-1h-pyrazol-4-yl)-5-piperidin-3-yl-pyrazolo[1,5-a]pyrimidin-7-ylamine', '(R)-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine dihydrochloride', '6-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(3R)-3-piperidinylpyrazolo[1,5-a]pyrimidin-7-amineMK-8776', '6-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-3-piperidinyl]pyrazolo[1,5-a]pyrimidin-7-amine', 'MK-8776', 'MK-8776 (SCH-900776)', '891494-63-6', 'SCH900776', '891494-63-6']	375.080706	0.9119499999999996	positive	mcebio	pluskal_mce_1D1_A8_id
UUTBMTOBGXJTLN-UHFFFAOYSA-N	UUTBMTOBGXJTLN	Cc1ccc(-n2c(-c3c(O)cc(O)cc3)n[nH]c2=O)cc1	Cc1ccc(-n2c(-c3c(O)cc(O)cc3)n[nH]c2=O)cc1	KPLH1130	['KPLH1130', '906669-07-6', 'CID 135487465', 'SCHEMBL4939682', 'EX-A5643', 'AKOS040733536', 'MS-24021', 'HY-128578', 'CS-0095923', 'C1=CC(C)=CC=C1N1C(C=2C(=CC(O)=CC=2)O)=NN=C1O', '3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one', '3H-1,2,4-Triazol-3-one, 5-(2,4-dihydroxyphenyl)-2,4-dihydro-4-(4-methylphenyl)', 'KPLH1130', 'KPLH1130', '906669-07-6']	283.095691	1.2975499999999998	both	mcebio	pluskal_mce_1D1_A8_id
QKDRXGFQVGOQKS-CRSSMBPESA-N	QKDRXGFQVGOQKS	CCOc1ccc(Cc2c(Cl)ccc(C3OC(SC)C(O)C(O)C3O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	Sotagliflozin	['Sotagliflozin', '1018899-04-1', 'LX-4211', 'LX4211', 'Zynquista', 'INPEFA', 'LP-802034', 'sotagliflozina', 'sotagliflozine', 'sotagliflozinum', '(2s,3r,4r,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(methylthio)tetrahydro-2h-pyran-3,4,5-triol', 'UNII-6B4ZBS263Y', 'LX 4211', '6B4ZBS263Y', 'Sar439954', 'Sar-439954', 'Sotagliflozin (LX-4211)', 'LP 802034', 'beta-l-Xylopyranoside, methyl 5-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-1-thio-, (5S)-', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol', 'MFCD22493506', '(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(methylsulfanyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-{4-CHLORO-3-[(4-ETHOXYPHENYL)METHYL]PHENYL}-6-(METHYLSULFANYL)OXANE-3,4,5-TRIOL', 'beta-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-', 'Sotagliflozin [USAN:INN]', 'C21H25ClO5S', 'SOTAGLIFLOZIN [MI]', 'Sotagliflozin (LX4211)', 'SOTAGLIFLOZIN [INN]', 'Sotagliflozin (USAN/INN)', 'SOTAGLIFLOZIN [USAN]', 'SOTAGLIFLOZIN [WHO-DD]', 'GTPL8312', 'SCHEMBL1038287', 'CHEMBL3039507', 'A10BK06', 'DTXSID20144314', 'CHEBI:229226', 'AMY12393', 'b-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-;b-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-', 'EX-A1167', 'BDBM50235017', 's8103', 'AKOS025290846', 'CCG-268940', 'CS-1069', 'DB12713', 'AC-29890', 'AS-35202', 'BL161424', 'HY-15516', 'NS00073087', 'D10669', 'EN300-7399851', 'A852129', 'Q27088840', 'methyl (5S)-5-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-thio-beta-L-xylopyranoside', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-tetrahydro-6-(methylthio)-2H-pyran-3,4,5-triol;LX4211', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)- 6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol', '.BETA.-L-XYLOPYRANOSIDE, METHYL 5-C-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-THIO-, (5S)-', 'Lfl', 'METHYL (5S)-5-C-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-THIO-.BETA.-L-XYLOPYRANOSIDE', 'METHYL (5S)-5-C-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-THIO-beta-L-XYLOPYRANOSIDE', 'LX-4211; LP-802034', 'Sotagliflozin', 'Sotagliflozin', '1018899-04-1']	424.111123	2.54606	negative	mcebio	pluskal_mce_1D1_A8_id
AUIAOCHKUNGZHV-UHFFFAOYSA-N	AUIAOCHKUNGZHV	CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3c(F)cc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1	CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3c(F)cc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1	XY101	"['XY101', '2349368-16-5', 'CHEMBL4439690', '2-(4-ethylsulfonylphenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide', ""2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide"", 'SCHEMBL22451941', 'GTPL10366', 'AUIAOCHKUNGZHV-UHFFFAOYSA-N', 'BDBM50524248', 'XY-101', 'AKOS040740586', 'compound 27 [PMID: 30964293]', 'MS-30218', 'HY-128604', 'CS-0096107', 'B6L', 'XY101', 'XY101', '2349368-16-5']"	563.100127	4.801640000000004	both	mcebio	pluskal_mce_1D1_A8_id
VFRROHXSMXFLSN-SLPGGIOYSA-N	VFRROHXSMXFLSN	O=CC(O)C(O)C(O)C(O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	56-73-5	['56-73-5', 'D-Glucose 6-phosphate', '(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl dihydrogen phosphate', 'D-glucose-6-phosphate', 'D(+)-Glucopyranose 6-phosphate', 'aldehydo-D-glucose 6-phosphate', '375AW34SQA', '[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate', 'aldehydo-D-glucose 6-(dihydrogen phosphate)', 'G6Q', 'UNII-375AW34SQA', 'EINECS 200-286-9', 'Aldohexose 6-phosphate', '6-O-phosphono-D-glucose', 'SCHEMBL6599', 'CHEBI:15954', 'DTXSID10889328', 'barium-6-O-phosphonato-D-glucose', 'GLUCOSE-6-PHOSPHATE [MI]', 'VFRROHXSMXFLSN-SLPGGIOYSA-N', 'MFCD00136040', 'AKOS024465127', 'HY-112537', 'CS-0046330', 'C03251', 'Q32778969', '6AC7415E-0A79-4536-BF32-1E90376B2E09', 'D-Glucose 6-phosphoric acid', 'WURCS=2.0/1,1,0/[o2122h_6*OPO/3O/3=O]/1/', '3671-99-6', 'D-Glucose 6-phosphate (disodium salt)', 'D-?Glucose ?6-?phosphate disodium salt', 'HY-128374', 'CS-0099252', '56-73-5', 'D-Glucose 6-phosphate (disodium salt)', '3671-99-6']	260.029719	-3.261800000000001	missing	mcebio	pluskal_mce_1D1_A8_id
SLPJGDQJLTYWCI-UHFFFAOYSA-N	SLPJGDQJLTYWCI	CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br	CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br	DMAT	['DMAT', '749234-11-5', '4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE', 'CK2 Inhibitor II', '4,5,6,7-tetrabroMo-N,N-diMethyl-1H-benzo[d]iMidazol-2-aMine', '2-Dimethylamino-4,5,6,7-tetrabromo-1H-benzimidazole', 'DMAT(CK2 Inhibitor)', 'DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE', 'CHEMBL376505', 'casein kinase ii', 'CK2 Inhibitor;Casein kinase II Inhibitor', '2-Dimethylamino-4,5,6,7-tetrabromobenzimidazole', 'ck2inhibitor', '1zoe', 'K25', 'Casein kinase II Inhibitor', 'CK2 Inhibitor', 'SCHEMBL263870', 'GTPL9323', 'DTXSID70416119', 'SLPJGDQJLTYWCI-UHFFFAOYSA-N', 'DMAT, >=98% (HPLC)', 'BDBM50156670', 'AKOS005137997', 'CS-1289', 'DB04719', 'LP00351', 'SDCCGSBI-0207142.P002', 'SMP2_000032', 'NCGC00093787-01', 'NCGC00093787-02', 'NCGC00093787-03', 'NCGC00093787-06', 'AS-55791', 'HY-15535', 'NS00070473', 'Y10557', 'A917757', 'Q27095459', '2-(dimethylamino)-4,5,6,7-tetrabromo-1H-benzimidazole', '(4,5,6,7-Tetrabromo-N,N-dimethyl-1H-benzo[d]imidazol-2-amine)', 'MFCD08705322', 'CK2 Inhibitor; Casein kinase II Inhibitor', 'DMAT', 'DMAT', '749234-11-5']	472.737346	3.8698700000000015	both	mcebio	pluskal_mce_1D1_A8_id
WUGANDSUVKXMEC-UHFFFAOYSA-N	WUGANDSUVKXMEC	O=C(O)CSc1c(O)c2ccccc2c(NS(=O)(=O)c2ccc(Br)cc2)c1	O=C(O)CSc1c(O)c2ccccc2c(NS(=O)(=O)c2ccc(Br)cc2)c1	UMI-77	['UMI-77', '518303-20-3', 'UMI77', '2-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid', 'MLS001196198', '2-((4-((4-bromophenyl)sulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid', 'SMR000558497', '[(4-{[(4-bromophenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid', '2-[[4-[[(4-Bromophenyl)sulfonyl]amino]-1-hydroxy-2-naphthalenyl]thio]-acetic acid', 'cid_992586', 'GTPL8105', 'UMI 77', 'CHEMBL1331211', 'SCHEMBL14842934', 'BDBM53290', 'EX-A762', 'HMS3748M13', 'BCP09696', 'MFCD03471890', 'NSC787960', 's7531', '2-((4-(4-Bromophenylsulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid', 'AKOS001057042', 'CCG-264731', 'CS-5046', 'NSC-787960', 'SB19399', 'NCGC00386409-01', 'AC-32978', 'AS-55879', 'HY-18628', 'UMI-77, >=98% (HPLC)', 'EU-0015042', 'FT-0700054', 'VU0066939-2', 'F17396', 'A857065', 'SR-01000800996', 'SR-01000800996-2', 'BRD-K33622393-001-10-1', 'BRD-K33622393-001-11-9', 'Q27089082', '2-[[4-(brosylamino)-1-hydroxy-2-naphthyl]thio]acetic acid', '2-[[4-[(4-bromophenyl)sulfonylamino]-1-hydroxy-2-naphthalenyl]thio]acetic acid', '2-[4-[(4-bromophenyl)sulfonylamino]-1-oxidanyl-naphthalen-2-yl]sulfanylethanoic acid', '2-{[4-(4-bromobenzenesulfonamido)-1-hydroxynaphthalen-2-yl]sulfanyl}acetic acid', 'C18H14BrNO5S2', 'STK238370', 'DA-42224', 'A14222', '[(4-{[(4-bromophenyl)sulfonyl]amino}-1-hydroxynaphthalen-2-yl)sulfanyl]acetic acid', 'UMI-77', 'UMI-77', '518303-20-3']	466.949677	2.7979400000000005	missing	mcebio	pluskal_mce_1D1_A9_id
RPAJWWXZIQJVJF-UHFFFAOYSA-N	RPAJWWXZIQJVJF	[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O	[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O	Bithionoloxide	"['Bithionoloxide', 'Bithionol sulfoxide', '844-26-8', 'Bithionol (sulfoxide)', 'Bithionoloxide [INN]', ""2,2'-Sulfinylbis(4,6-dichlorophenol)"", ""6,6'-Sulfinylbis(2,4-dichlorophenol)"", '2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfinylphenol', 'MLS003373842', 'NSC-523910', '6PL3DO2B30', 'DTXSID5046225', 'Bitin-S', 'NCGC00160554-01', 'Distobitin', 'SMR001550649', 'Sulphene', 'Bithionoloxidum [Latin]', 'Bitin S', 'Disto-5-cogla', 'DTXCID3026225', 'Bithionoloxidum', 'Bitionoloxido', 'Bitionoloxido [Spanish]', ""Phenol,2'-sulfinylbis(4,6-dichloro-"", ""Phenol,2'-sulfinylbis[4,6-dichloro-"", 'CAS-844-26-8', 'CCRIS 2045', 'BITHIONOLSULFOXIDE', 'SR-01000883938', 'EINECS 212-679-2', 'NSC 523910', 'BRN 2003972', 'UNII-6PL3DO2B30', ""Phenol, 2,2'-sulfinylbis(4,6-dichloro-"", '6,4-dichlorophenol)', ""2,2'-Sulfinyl-bis-(4,6-dichlorophenol)"", 'Oprea1_667190', 'SCHEMBL69373', 'cid_68939', 'CHEMBL1603949', 'BDBM96545', 'Tox21_111894', 'HY-17592A', 'MFCD00056677', 'NSC523910', 'AKOS005442604', 'Tox21_111894_1', 'CS-3977', ""2,2'-Sulfinylbis[4,6-dichloro]phenol"", 'WLN: QR BG DG FSO&R BQ CG EG', ""2,2'-Sulfinyl-bis(4,6-dichlorophenol)"", 'NCGC00160554-02', 'NCGC00160554-03', 'VS-00662', 'FT-0623138', 'NS00038503', 'F85126', 'AB01326516-02', 'SR-01000883938-1', 'SR-01000883938-3', 'Q27265283', '2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfinyl-phenol', '2,4-dichloro-6-(3,5-dichloro-2-hydroxybenzenesulfinyl)phenol', '2,4-Dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfinyl-phenol', '2-[3,5-bis(chloranyl)-2-oxidanyl-phenyl]sulfinyl-4,6-bis(chloranyl)phenol', 'BBL000672', 'STK365700', 'Phenol,2,2-sulfinylbis[4,6-dichloro-', 'DS-012171', 'Bithionoloxide', 'Bithionol (sulfoxide)', '844-26-8']"	369.879176	3.737260000000001	negative	mcebio	pluskal_mce_1D1_A9_id
MURAVORBGFDSMA-ISKXDESKSA-N	MURAVORBGFDSMA	COc1c(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4c3ccc(Cl)c4)C2c2c(F)c(Cl)ccc2)ccc(C(N)=O)c1	COc1c(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4c3ccc(Cl)c4)[C@H]2c2c(F)c(Cl)ccc2)ccc(C(N)=O)c1	RO8994	"['RO8994', '1309684-94-3', 'CHEMBL3109036', ""(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide"", ""(2'S,3R,4'S,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-neopentyl-2-oxospiro[indoline-3,3'-pyrrolidine]-5'-carboxamide"", 'C31H31Cl2FN4O4', 'SCHEMBL221002', 'EX-A2405', 'BDBM50446191', 'AKOS030526397', 'CS-5002', 'AC-36058', 'HY-16999', 'MS-30721', 'F85278', 'RO-8994', 'RO8994', 'RO8994', '1309684-94-3']"	612.170639	4.241240000000003	both	mcebio	pluskal_mce_1D1_A9_id
XQFINGFCBFHOPE-UHFFFAOYSA-N	XQFINGFCBFHOPE	CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1	CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1	EPZ011989	['EPZ011989', '1598383-40-4', 'EPZ-011989', 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide', 'Benzamide, N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl[trans-4-[(2-methoxyethyl)methylamino]cyclohexyl]amino]-2-methyl-5-[3-(4-morpholinyl)-1-propyn-1-yl]-', 'N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl((1r,4r)-4-((2-methoxyethyl)(methyl)amino)cyclohexyl)amino)-2-methyl-5-(3-morpholinoprop-1-yn-1-yl)benzamide', 'EPZ 011989', 'GTPL9273', 'CHEMBL3672841', 'SCHEMBL15647410', 'SCHEMBL15700498', 'SCHEMBL16460838', 'SCHEMBL22922452', 'BCP15987', 'EX-A1583', 'NSC795999', 'NSC809099', 'AKOS026750484', 'AKOS027339815', 'CS-4592', 'NSC-795999', 'NSC-809099', 'NCGC00384304-01', 'NCGC00384304-03', 'AC-30943', 'AS-80449', 'HY-16986', 'F12513', 'A900529', 'Q27077208', 'N-[(4,6-Dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-3-(ethyl{trans-4-[(2-methoxyethyl)(methyl)amino]cyclohexyl}amino)-2-methyl-5-[3-(4-morpholinyl)-1-propyn-1-yl]benzamide', 'N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-{ethyl[(1r,4r)-4-[(2-methoxyethyl)(methyl)amino]cyclohexyl]amino}-2-methyl-5-[3-(morpholin-4-yl)prop-1-yn-1-yl]benzamide', 'J3.544.029A', 'B0084-470873', '1598383-41-5', 'EPZ011989 (trifluoroacetate)', 'EPZ011989 trifluoroacetate', 'EPZ-011989 trifluoroacetate', 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide;2,2,2-trifluoroacetic acid', 'EPZ011989 TFA salt', 'BCP24955', 'EX-A1600', 'HY-16986A', 'CS-4962', 'MS-31229', 'A921959', 'EPZ-011989 trifluoroacetate;EPZ 011989 trifluoroacetate', 'N-[(4,6-Dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-3-(ethyl{trans-4-[(2-methoxyethyl)(methyl)amino]cyclohexyl}amino)-2-methyl-5-[3-(4-morpholinyl)-1-propyn-1-yl]benzamide trifluoroacetate (1:1)', 'EPZ011989', 'EPZ011989 (trifluoroacetate)', '1598383-41-5']	605.394105	3.820580000000003	positive	mcebio	pluskal_mce_1D1_A9_id
WSTUJEXAPHIEIM-UHFFFAOYSA-N	WSTUJEXAPHIEIM	CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3c2cc(CN2CCC(C(C)(C)O)CC2)cc3)CC1	CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3c2cc(CN2CCC(C(C)(C)O)CC2)cc3)CC1	Belizatinib	['Belizatinib', '1357920-84-3', 'TSR-011', 'Belizatinib (TSR011)', 'Belizatinib [INN]', 'Belizatinib [WHO-DD]', 'Belizatinib(TSR-011)', 'CHEMBL2172308', 'Z8A6022P3J', '4-fluoro-N-(6-((4-(2-hydroxypropan-2-yl)piperidin-1-yl)methyl)-1-((1s,4s)-4-(isopropylcarbamoyl)cyclohexyl)-1H-benzo[d]imidazol-2-yl)benzamide', '4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide', '4-Fluoro-N-{(2e)-6-{[4-(2-Hydroxypropan-2-Yl)piperidin-1-Yl]methyl}-1-[cis-4-(Propan-2-Ylcarbamoyl)cyclohexyl]-1,3-Dihydro-2h-Benzimidazol-2-Ylidene}benzamide', 'Benzamide, 4-fluoro-N-(6-((4-(1-hydroxy-1-methylethyl)-1-piperidinyl)methyl)-1-(cis-4-(((1-methylethyl)amino)carbonyl)cyclohexyl)-1H-benzimidazol-2-yl)-', 'Benzamide, N-(1,3-dihydro-6-((4-(1-hydroxy-1-methylethyl)-1-piperidinyl)methyl)-1-(cis-4-(((1-methylethyl)amino)carbonyl)cyclohexyl)-2H-benzimidazol-2-ylidene)-4-fluoro-, (N(E))-', 'TSR011', '4-fluoro-N-(6-((4-(2-hydroxypropan-2-yl)piperidin-1-yl)methyl)-1-(4-(propan-2-ylcarbamoyl)cyclohexyl)benzimidazol-2-yl)benzamide', 'Belizatinib (TSR-011)', 'TSR-011 (Belizatinib)', 'Belizatinib [INN:WHO-DD]', 'SCHEMBL573248', 'SCHEMBL573249', 'UNII-Z8A6022P3J', 'SCHEMBL19328243', 'SCHEMBL19328244', 'SCHEMBL21206279', 'SCHEMBL22567114', 'SCHEMBL24046243', 'GTPL10474', 'BDBM513991', 'BCP29521', 'EX-A1509', 'BDBM50396243', 's8511', 'AKOS037648708', 'CCG-270116', 'CS-6943', 'compound 36 [PMID: 22734674]', 'US11059827, Compound TSR-011', 'AC-33658', 'BS-15301', 'BT166430', 'HY-17603', 'TSR011; TSR011; TSR 011', 'D80502', 'Q27295132', '0UV', '4-Fluoro-N-(6-((4-(2-hydroxypropan-2-yl)piperidin-1-yl)methyl)-1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-1H-benzo[d]imidazol-2-yl)benzamide', '1388225-72-6', 'Belizatinib', 'Belizatinib', '1357920-84-3']	577.342818	4.7480500000000045	both	mcebio	pluskal_mce_1D1_A9_id
SRFABRWQVPCPRG-UHFFFAOYSA-N	SRFABRWQVPCPRG	Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1	Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1	Nodinitib-1	['Nodinitib-1', '799264-47-4', 'ML130', 'Noditinib-1', '1-Tosyl-1H-benzo[d]imidazol-2-amine', '1-(4-methylphenyl)sulfonylbenzimidazol-2-amine', 'ML 130', 'ML130;CID-1088438', 'MLS001201458', '1-(Toluene-4-sulfonyl)-1H-benzoimidazol-2-ylamine', 'ML-130', 'SMR000523991', 'ML130 (Nodinitib-1)', 'Noditinib', 'BAS 07162070', 'MLS002639479', '1-[(4-Methylphenyl)sulfonyl]-1H-benzimidazol-2-amine', 'GTPL8887', 'CHEMBL1412853', 'SCHEMBL10107599', '(1-tosylbenzimidazol-2-yl)amine', 'BDBM59542', 'CHEBI:93561', 'cid_1088438', 'DTXSID10360187', '1-[(4-Methylbenzene)sulfonyl]-1H-1,3-benzodiazol-2-amine', 'HMS2819O03', 'HMS3651B21', 'BCP20383', 'Nodinitib-1, >=98% (HPLC)', 'ZGB26447', 'CCG-25324', 'MFCD04322367', 's2863', 'AKOS000641831', 'CS-6462', 'SB19544', 'CID-1088438', 'compound 1c [PMID: 22003428]', 'AC-35804', 'AS-56296', 'HY-18639', 'FT-0673025', 'SW219809-1', '1-(4-methylphenyl)sulfonyl-2-benzimidazolamine', 'C76555', 'MLS-0350096.0001', 'MLS-0350096.0002', 'MLS-0350096.0003', 'EN300-7354276', '1-(4-methylbenzenesulfonyl)-1h-benzimidazol-2-amine', 'Q27086963', 'Z57721692', '1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazol-2-amine', '1-[(4-Methylphenyl)sulfonyl]-1H-benzimidazol-2-ylamine', '1-[(4-METHYLPHENYL)SULFONYL]-1H-1,3-BENZIMIDAZOL-2-AMINE', 'Nodithinib 1', 'ML130; CID-1088438', 'Nodinitib-1', 'Nodinitib-1', '799264-47-4']	287.072848	1.1921700000000002	positive	mcebio	pluskal_mce_1D1_A9_id
SKTFQHRVFFOHTQ-UHFFFAOYSA-N	SKTFQHRVFFOHTQ	Cn1c(=O)c2c(nc(Br)[nH]2)n(C)c1=O	Cn1c(=O)c2c(nc(Br)[nH]2)n(C)c1=O	8-Bromotheophylline	['8-Bromotheophylline', '10381-75-6', 'Bromotheophylline', 'Theophylline, 8-bromo-', '8-Bromo-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione', '1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-', '8-bromo-1,3-dimethyl-7H-purine-2,6-dione', 'UNII-FZG87K1MQ6', '8-Bromotheophyline', 'FZG87K1MQ6', '8-bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'EINECS 233-846-6', '8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'NSC 164940', 'NSC-164940', '8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', '8-Bromo-1,3-dimethyl-3,7-dihydro-purine-2,6-dione', 'CHEMBL316160', 'DTXSID7044768', 'MFCD00022664', 'NCGC00167564-01', '1H-Purine-2,6-dione, 8-bromo-3,9-dihydro-1,3-dimethyl-', 'DTXCID5024768', '8-BROMOTHEOPHYLLINE (USP-RS)', '8-BROMOTHEOPHYLLINE [USP-RS]', 'C7H7BrN4O2', 'CAS-10381-75-6', '8-bromo-theophylline', '8-bromo-1,3-dimethyl-3,7-dihydro-1H-pyrine-2,6-dione', 'Oprea1_299436', 'Oprea1_509676', 'MLS004754491', 'SCHEMBL237881', 'Tox21_112559', 'BDBM50045345', 'CCG-19376', 'MFCD01848460', 'NSC164940', 'AKOS000274376', 'AKOS001283003', 'Tox21_112559_1', 'AM85456', 'DB14018', 'GS-5727', 'HY-W088152', 'NCGC00167564-03', 'NCGC00167564-04', 'SMR002397689', 'SY023545', 'B3456', 'CS-0130336', 'FT-0636693', 'NS00023263', 'EN300-17892', '8-bromanyl-1,3-dimethyl-7H-purine-2,6-dione', 'H10528', 'AB01300038-01', 'AB01300038_03', 'A800812', 'AF-399/37411012', 'SR-01000479300', '1H-Purine-2, 8-bromo-3,7-dihydro-1,3-dimethyl-', 'SR-01000479300-1', 'W-108837', 'Q27278353', 'Z57161790', '8-bromo-1,3-dimethyl-1H-purine-2,6(3H, 7H)-dione', 'F0807-0406', 'BBL012666', 'STK803299', 'DB-040487', '606-04-2', 'Pamabrom', 'Pamabrom [USAN:USP]', 'UA8U0KJM72', '606-04-2 (salt)', '8-Bromotheophylline compound with 2-amino-2-methyl-1-propanol (1:1)', '8-bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione compound with 2-amino-2-methylpropan-1-ol (1:1)', '2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethyl-7H-purine-2,6-dione', '8-Bromo-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione compound with 2-amino-2-methyl-1-propanol (1:1)', 'Pamabrom [USAN]', 'UNII-UA8U0KJM72', 'Backaid', '2-Amino-2-methylpropanol 8-bromotheophyllinate', 'Pamabrom (USP)', 'EINECS 210-103-4', 'PAMABROM [MI]', 'PAMABROM [VANDF]', 'PAMABROM [MART.]', 'PAMABROM [WHO-DD]', 'SCHEMBL92712', 'CHEMBL2104825', 'PAMABROM [USP MONOGRAPH]', 'DTXSID80209397', 'MFCD00867328', 's5555', 'AKOS016339632', 'CCG-213575', 'CS-1106', 'DB11106', 'KS-5228', 'AS-11777', 'HY-17391', 'DB-053667', 'FT-0603488', 'P2359', 'D08962', 'T72689', '8-Bromotheophylline 2-Amino-2-methyl-1-propanol', 'A832802', 'Q7129023', '8-Bromo-1,3-dimethyl-3,9-dihydro-purine-2,6-dione', '2-AMINO-2-METHYLPROPANOL-1-8-BROMOTHEOPHYLLINATE', '8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione compound with 2-amino-2-methylpropan-1-ol (1:1)', '8-Bromotheophylline', 'Pamabrom', '606-04-2']	257.975238	1.0941599999999998	negative	mcebio	pluskal_mce_1D1_A9_id
IMUKUMUNZJILCG-UHFFFAOYSA-N	IMUKUMUNZJILCG	Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1	Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1	Pifithrin-Beta	"['Pifithrin-Beta', '60477-34-1', '2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole', 'PFT beta', 'cyclic-pifithrin-alpha', '2-(p-tolyl)-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole', 'CHEMBL193504', 'C11571', '45I8QO7K37', 'Pifithrin-b', '5,6,7,8-Tetrahydro-2-(4-methylphenyl)imidazo(2,1-b)benzothiazole', 'Imidazo(2,1-b)benzothiazole, 5,6,7,8-tetrahydro-2-(4-methylphenyl)-', '2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole', 'UNII-45I8QO7K37', 'Pifithrin-beta [MI]', 'Cyclic Pifithrin-alpha', 'AC1L9ED2', 'pifithrin-cyclic', 'Pifithrin-ss', 'PFT-ss', 'PIFITHRIN-.BETA.', 'SureCN3627340', 'SCHEMBL3627340', 'CYCLIC PIFITHRIN-.ALPHA.', 'CHEBI:92551', 'IMUKUMUNZJILCG-UHFFFAOYSA-N', 'DTXSID301010190', 'HMS1585D01', 'HSCI1_000086', 'Z-2-035II', 'AKOS001059369', 'CS-3372', 'NCGC00370942-04', 'HY-16702', 'EN300-367057', 'PIFITHRIN-.ALPHA. PIFITHRIN-.BETA. [MI]', 'A923377', 'BRD-K31792052-004-01-9', 'Q27164277', 'Z56963453', '2-(p-tolyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole', '4-(4-methylphenyl)-7-thia-2,5-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),3,5-triene', ""Pifithrin-AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark"", 'STK787425', '511296-88-1', 'Pifithrin-β (hydrobromide)', 'Cyclic pifithrin-alpha hydrobromide', 'Pifithrin-beta hydrobromide', 'Cyclic Pifithrin-|A hydrobromide', 'Pifithrin-beta HBr', 'UP003XXT4D', 'MFCD02683960', 'PFT beta (hydrobromide)', '511296-88-1 (HBr)', '2-(p-Tolyl)-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole hydrobromide', '5,6,7,8-Tetrahydro-2-(4-methylphenyl)imidazo(2,1-b)benzothiazole hydrobromide', '2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole;hydrobromide', 'Imidazo(2,1-b)benzothiazole, 5,6,7,8-tetrahydro-2-(4-methylphenyl)-, hydrobromide (1:1)', 'Pifithrin-beta (hydrobromide)', 'QB102', '5,6,7,8-Tetrahydro-2-(4-methylphenyl)-imidazo[2,1-b]benzothiazole hydrobromide', '5,6,7,8-Tetrahydro-2-(4-methylphenyl)imidazo[2,1-b]benzothiazole hydrobromide', 'UNII-UP003XXT4D', 'Pifithrin-beta hydrobromide [MI]', 'Cyclic PFT-a', 'PFT  (hydrobromide)', 'PFT-b', 'PFT b (hydrobromide)', 'Pifithrin-alpha, cyclic', 'Pifithrin-b hydrobromide', 'Pifithrin- (hydrobromide)', '2-(4-Methylphenyl)imidazo[2,1-b]-5,6,7,8-tetrahydrobenzothiazole, HBr', 'Cyclic PFT-alpha hydrobromide', 'Cyclic Pifithrin-a hydrobromide', 'CHEMBL540356', 'PFT-??', 'Pifithrin-(c)micro hydrobromide', 'Cyclic Pifithrin-? hydrobromide', 'DTXSID301010188', 'BCP17578', 'EX-A1163', 'Cyclic Pifithrin- alpha hydrobromide', 'HY-16702A', 'PIFITHRIN-.BETA. HYDROBROMIDE', 's5791', '2-(p-Tolyl)-5,6,7,8-tetrahydroimidazo[2,1-b]benzothiazole Hydrobromide', 'AKOS024457829', 'CS-3371', '2-(4-Methylphenyl)imidazo[2,1-b]-5,6,7,8-tetrahydrobenzothiazole hydrobromide', '5,6,7,8-TETRAHYDRO-2-(4-METHYLPHENYL)-IMIDAZO[2,1-B]BENZOTHIAZOLEHBR', 'AS-73455', 'C2826', 'CYCLIC PIFITHRIN-.ALPHA. HYDROBROMIDE', 'F17397', 'A856551', 'Cyclic Pifithrin-alpha hydrobromide, >=98% (HPLC)', 'Q27291174', 'PIFITHRIN-.ALPHA. PIFITHRIN-.BETA. HYDROBROMIDE [MI]', '2-(p-tolyl)-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole HBr', '5,6,7,8-Tetrahydro-2-(4-methylphenyl)-imidazo[2,1-b]benzothiazolehydrobromide', 'Cyclic Pifithrin-|A hydrobromide;Cyclic PFT-|A hydrobromide;PFT-|A hydrobromide', '4-(4-METHYLPHENYL)-7-THIA-2,5-DIAZATRICYCLO[6.4.0.0(2),?]DODECA-1(8),3,5-TRIENE HYDROBROMIDE', '4-(4-methylphenyl)-7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(8),3,5-triene hydrobromide', 'Cyclic Pifithrin-(c) paragraph sign hydrobromide; Cyclic PFT-(c) paragraph sign hydrobromide; PFT-(c)micro hydrobromide; QB 102; QB-102; QB102', ""Pifithrin-AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark (hydrobromide)"", 'PFT β (hydrobromide)', 'Pifithrin-Beta', 'Pifithrin-β (hydrobromide)', '511296-88-1']"	268.10342	3.491660000000002	positive	mcebio	pluskal_mce_1D1_A9_id
JZWXMCPARMXZQV-UHFFFAOYSA-N	JZWXMCPARMXZQV	CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1	CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1	Nexturastat A	['Nexturastat A', '1403783-31-2', '4-((1-butyl-3-phenylureido)methyl)-N-hydroxybenzamide', 'Nexturastata', 's7473', 'CHEMBL2179618', '4-[[butyl(phenylcarbamoyl)amino]methyl]-N-hydroxybenzamide', '4-{[butyl(phenylcarbamoyl)amino]methyl}-N-hydroxybenzamide', 'Benzamide, 4-[[butyl[(phenylamino)carbonyl]amino]methyl]-N-hydroxy-', 'nexturastat-a', 'N4R', 'GTPL7504', 'SCHEMBL15289693', 'HMS3653J07', 'HMS3750M11', 'BCP09960', 'EX-A1171', 'BDBM50398716', 'MFCD28099804', 'AKOS026750221', 'CCG-267932', 'CS-3268', 'NCGC00381566-06', 'AS-10166', 'HY-16699', 'FT-0700450', 'SW220090-1', 'J-690165', 'Q27087906', '4-((butyl((phenylamino)carbonyl)amino)methyl)-n-hydroxybenzamide', 'DA-45319', 'A14032', 'Nexturastat A', 'Nexturastat A', '1403783-31-2']	341.173942	3.149770000000001	both	mcebio	pluskal_mce_1D1_A9_id
IXWNTLSTOZFSCM-YVACAVLKSA-N	IXWNTLSTOZFSCM	COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1	COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1	Ombrabulin	['Ombrabulin', '181816-48-8', 'AVE8062', 'Ombrabulin [INN]', '(S,Z)-2-Amino-3-hydroxy-N-(2-methoxy-5-(3,4,5-trimethoxystyryl)phenyl)propanamide', 'AC7700', '(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]propanamide', 'AVE-8062', 'CHEMBL572284', '82JB1524Q6', 'Propanamide, 2-amino-3-hydroxy-N-[2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-, (2S)-', 'UNII-82JB1524Q6', 'OMBRABULIN [WHO-DD]', 'SCHEMBL235101', 'DTXSID50939477', 'BDBM50147363', 'NSC759223', 'NSC778229', 'NSC778448', 'AKOS016012174', 'CS-6669', 'DB12882', 'NSC-759223', 'NSC-778229', 'NSC-778448', 'HY-14797', 'NS00068767', 'Q7089934', 'N-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl}-L-serinamide', '(2S)-2-AMINO-3-HYDROXY-N-(2-METHOXY-5-((1Z)-2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL)PHENYL(PROPANAMIDE', '253426-24-3', 'Ombrabulin (hydrochloride)', 'Ombrabulin hydrochloride', 'Ac 7700', 'CS-39-L-Ser.HCl', 'AC-7700', 'AVE 8062', 'KXZ9NDO6H0', 'Propanamide, 2-amino-3-hydroxy-N-(2-methoxy-5-((1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl)phenyl)-, monohydrochloride, (2S)-', 'Ombrabulin hydrochloride (JAN)', 'OMBRABULIN HYDROCHLORIDE [JAN]', 'UNII-KXZ9NDO6H0', 'AC7700 (hydrochloride)', 'AVE8062 (hydrochloride)', 'CHEMBL585539', 'SCHEMBL1419930', 'AVE 8062A', 'AVE-8062A', 'DTXSID50426074', '(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]propanamide;hydrochloride', 'BCP29573', 'RPR-258062A', 'CS-5451', 'HY-18256', 'MS-27877', 'D09787', 'Q27282491', '(z)-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)vinyl] phenyl]-l-serinamide hydrochloride', '253609-44-8', 'PROPANAMIDE, 2-AMINO-3-HYDROXY-N-(2-METHOXY-5-((1Z)-2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL)PHENYL)-, HYDROCHLORIDE (1:1), (2S)-', 'PROPANAMIDE, 2-AMINO-3-HYDROXY-N-(2-METHOXY-5-((1Z)-2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL)PHENYL)-,MONOHYDROCHLORIDE, (2S)-', 'AVE8062 (hydrochloride); AC7700 (hydrochloride)', 'Ombrabulin', 'Ombrabulin (hydrochloride)', '253426-24-3']	402.179087	-0.1901699999999981	positive	mcebio	pluskal_mce_1D1_A9_id
SZBULDQSDUXAPJ-XNIJJKJLSA-N	SZBULDQSDUXAPJ	OCC1OC(n2cnc3c(NC4CCCCC4)ncnc32)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O	N6-Cyclohexyladenosine	['N6-Cyclohexyladenosine', '36396-99-3', 'N(6)-Cyclohexyladenosine', '(2R,3R,4S,5R)-2-(6-(Cyclohexylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'CHEMBL45891', 'Adenosine, N-cyclohexyl-', 'n-cyclohexyladenosine', 'N-6-cyclohexyladenosine', 'N6 -cyclohexyladenosine', 'N6-Cyclohexylado (CHA)', 'n6-cyclohexyl[3h]adenosine', 'Lopac0_000331', 'GTPL423', 'SCHEMBL145856', 'SZBULDQSDUXAPJ-XNIJJKJLSA-N', 'HMS3261C03', 'Tox21_500331', 'BDBM50009552', 'MFCD00036808', 'PDSP1_000670', 'PDSP1_001023', 'PDSP1_001025', 'PDSP2_000660', 'PDSP2_001007', 'PDSP2_001009', 'AKOS016009588', 'CCG-204426', 'CS-5050', 'LP00331', 'SDCCGSBI-0050319.P002', '(2R,3R,4S,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'NCGC00093771-01', 'NCGC00093771-02', 'NCGC00093771-03', 'NCGC00093771-04', 'NCGC00093771-06', 'NCGC00261016-01', 'AC-27401', 'BS-49179', 'HY-18939', 'EU-0100331', 'C 9901', 'E78490', 'A855738', 'SR-01000075797', 'SR-01000075797-1', 'Q27087820', '2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol', 'CHA', 'N6-Cyclohexyladenosine', 'N6-Cyclohexyladenosine', '36396-99-3']	349.175004	-0.6266299999999999	both	mcebio	pluskal_mce_1D1_A10_id
HPLNQCPCUACXLM-PGUFJCEWSA-N	HPLNQCPCUACXLM	CN(C)CCC(CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1	CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1	ABT-737	"['ABT-737', '852808-04-9', 'ABT 737', 'ABT737', 'UNII-Z5NFR173NV', ""4-[4-[(4'-Chloro[1,1'-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]benzamide"", 'Z5NFR173NV', ""(R)-4-(4-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((4-((4-(dimethylamino)-1-(phenylthio)butan-2-yl)amino)-3-nitrophenyl)sulfonyl)benzamide"", 'CHEMBL376408', '4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide', ""4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide"", ""4-{4-[(4'-Chlorobiphenyl-2-Yl)methyl]piperazin-1-Yl}-N-{[4-({(1r)-3-(Dimethylamino)-1-[(Phenylthio)methyl]propyl}amino)-3-Nitrophenyl]sulfonyl}benzamide"", 'C42H45ClN6O5S2', '2yxj', ""BENZAMIDE, 4-(4-((4'-CHLORO(1,1'-BIPHENYL)-2-YL)METHYL)-1-PIPERAZINYL)-N-((4-(((1R)-3-(DIMETHYLAMINO)-1-((PHENYLTHIO)METHYL)PROPYL)AMINO)-3-NITROPHENYL)SULFONYL)-"", ""Benzamide, 4-[4-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]-"", 'N3C', 'SCHEMBL158942', 'GTPL8320', 'ABT 737 [WHO-DD]', 'DTXSID7042641', 'N-Benylpiperazine derivative, 2', 'BDBM21447', 'CHEBI:47575', 'EX-A056', 'HPLNQCPCUACXLM-PGUFJCEWSA-N', 'MFCD12756212', 'NSC758873', 's1002', 'compound 2 [PMID 17256834]', 'AKOS016003299', 'AM81254', 'CCG-264769', 'CS-0014', 'NSC-758873', 'NCGC00253562-01', 'NCGC00253562-02', 'BP-25381', 'HY-50907', 'SW218108-2', 'BRD-K56301217-001-01-7', 'Q25105040', ""4-(4-((4'-chloro-1,1'-biphenyl-2-yl)methyl)-1-piperazinyl)-N-((4-(((1R)-3-(dimethylamino)-1-((phenylsulfanyl)methyl)propyl)amino)-3-nitrophenyl)sulfony)benzamide"", '4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene)sulfonyl]benzamide', ""4-[4-({4'-CHLORO-[1,1'-BIPHENYL]-2-YL}METHYL)PIPERAZIN-1-YL]-N-(4-{[(2R)-4-(DIMETHYLAMINO)-1-(PHENYLSULFANYL)BUTAN-2-YL]AMINO}-3-NITROBENZENESULFONYL)BENZAMIDE"", '4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4- (dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl] sulfonylbenzamide', '4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-dimethylamino-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide', ""4-{4-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]piperazin-1-yl}-N-(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene-1-sulfonyl)benzamide"", ""4-{4-[(4'-chloro[biphenyl]-2-yl)methyl]piperazin-1-yl}-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]benzamide"", 'ABT-737', 'ABT-737', '852808-04-9']"	812.258138	6.0333100000000055	both	mcebio	pluskal_mce_1D1_A10_id
LGLFFNDHMLKUMI-UHFFFAOYSA-N	LGLFFNDHMLKUMI	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1	Gentian violet cation	"['Gentian violet cation', 'Crystal violet cation', 'Crystal violet ion(1)', '7438-46-2', 'methylrosanilinium', 'crystal violet(1+)', 'gentian violet(1+)', 'CHEBI:77181', 'crystal violet carbocation', 'gentian violet carbocation', 'UNII-3GVJ31T6YY', '3GVJ31T6YY', 'Hexamethyl pararosaniline', 'Crystal Violet ion(1+)', 'MMV665941', '[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium', 'Methanaminium, N-(4-(bis(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-', 'GV-Eleven', 'Basic Violet-3', 'Crystal Violet Base', 'SJ000140980', '14426-25-6', 'GNF-PF-880', 'N-(4-(bis(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium', 'NSC271967', 'Crystal-violet', '4-(bis(4-(dimethylamino)phenyl)methylene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium', '4-{bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium', 'EINECS 238-398-5', 'Bis(p-(dimethylamino)phenyl)(p-(dimethylammonio)phenyl)methylium', 'Spectrum_000829', ""(4-(4,4'-Bis(dimethylamino)benzhydrylidene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium chloride"", 'Spectrum2_001088', 'Spectrum3_000442', 'Spectrum4_000564', 'Spectrum5_000754', 'Crystal Violet (quat N+)', 'SCHEMBL94116', 'BSPBio_002084', 'KBioGR_000968', 'KBioSS_001309', 'DivK1c_000031', 'SPBio_001136', 'CHEMBL459265', 'KBio1_000031', 'KBio2_001309', 'KBio2_003877', 'KBio2_006445', 'KBio3_001304', 'DTXSID10873000', 'NINDS_000031', 'METHYLROSANILINIUM [WHO-DD]', 'BDBM50052802', 'tris(4-dimethylaminophenyl)-methylium', 'AKOS005208606', 'DB00406', 'IDI1_000031', 'NCGC00091112-03', 'NCGC00091112-04', 'NCGC00091112-05', 'NCGC00091112-06', 'NCGC00091112-07', 'NCGC00091112-08', 'NCI60_002648', 'SBI-0051393.P003', 'NS00015624', 'AB00443808-03', 'AB00443808_05', 'AB00443808_06', 'A845487', 'BRD-K60025295-003-02-5', 'BRD-K60025295-003-03-3', 'Q63390508', '[4-[bis(4-dimethylaminophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium', '[4-[bis[4-(dimethylamino)phenyl]methylidene]-1-cyclohexa-2,5-dienylidene]-dimethylammonium', '[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-azanium', 'InChI=1/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+', 'N-[4-[Bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadiene-1-ylidene]-N-methylmethanaminium', 'NSC3090', 'tris[4-(dimethylamino)phenyl]methylium', 'N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium', 'STL257078', 'Dimethyl[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dienylidene]aminium', '548-62-9', 'Crystal Violet', 'gentian violet', 'Basic violet 3', 'Methyl Violet 10B', 'Hexamethylpararosaniline chloride', 'Methylrosaniline chloride', 'methylrosanilinium chloride', 'Aniline Violet', 'Hexamethyl Violet', 'Gentiaverm', 'Pyoktanin', 'Adergon', 'Atmonil', 'Avermin', 'Axuris', 'Vianin', 'Viocid', 'Badil', 'Bismuth Violet', 'C.I. Basic violet 3', 'Basic Violet BN', 'Gentioletten', 'Genapax', 'Gentersal', 'Genticid', 'Oxiuran', 'Oxycolor', 'Oxyozyl', 'Vermicid', 'Calcozine Violet C', 'Meroxyl-Wander', 'Brilliant Violet 5B', 'Meroxylan-Wander', 'Calcozine Violet 6BN', 'Hecto Violet R', 'Crystal Violet O', 'Violet CP', 'Paper Blue R', 'Crystal Violet chloride', 'Violet XXIII', 'Crystal Violet AO', 'Crystal Violet BP', 'Crystal Violet FN', 'Crystal Violet SS', 'Violet 5BO', 'Violet 6BN', 'Gentianaviolett', 'Crystal Violet 6B', 'Meroxylan', 'Crystal Violet AON', 'Crystal Violet BPC', 'Crystal Violet USP', 'Meroxyl', 'Methyl Violet 5BO', 'Aizen Crystal Violet', 'Crystal Violet 5BO', 'Crystal Violet 6BO', 'Crystal Violet HL2', 'HEXAMETHYL-P-ROSANILINE CHLORIDE', 'Hectograph Violet SR', 'Methyl Violet 5BNO', 'Crystal Violet 10B', 'Hidaco crystal Violet', 'Methyl Violet 10BD', 'Methyl Violet 10BK', 'Methyl Violet 10BN', 'Methyl Violet 10BO', 'Mitsui Crystal Violet', 'Methyl Violet 10BNS', 'Plastoresin Violet 5BO', 'Crystal Violet Technical', '12416 Violet', 'Aniline Violet Pyoktanine', 'Crystal Violet Pure DSC', 'Methylrosanilinii chloridum', 'Crystal Violet Extra Pure', 'CI Basic Violet 3', 'C.I. 42555', 'Crystal Violet chloride salt', 'Blaues pyoktanin', 'Crystal Violet Extra Pure APN', 'Hidaco Brilliant Crystal Violet', 'Aizen Crystal Violet Extra Pure', 'Crystal Violet Extra Pure APNX', 'Crystal Violet Pure DSC Brilliant', 'Hexamethyl pararosaniline chloride', 'Cloruro de metilrosanilina', 'CI 42555', 'NCI-C55969', 'GentianViolet-d6', 'GVS', 'Gentian violet [USP]', 'Methylrosanilinium chloride [INN]', 'NSC-3090', 'MFCD00011750', 'C.I.Basic Violet 11:1', 'Methanaminium, N-(4-(bis(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, chloride', 'DTXSID5020653', 'CHEBI:41688', 'J4Z741D6O5', '(4-(Bis(p-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)dimethylammonium chloride', 'Methanaminium,N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride', 'N-(4-(Bis(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride', 'Gentian violet (USP)', 'NCGC00091112-02', 'Methylviolett', 'Pyoverm', 'Violet cristallise', 'Methylrosanilini chloridum', 'Methylrosanilinum chloratum', 'DTXCID50653', 'Caswell No. 264A', 'Methylviolett [German]', 'Metilrosanilinio cloruro', 'Gentianaviolett [German]', 'Kristall-violett', 'Blaues pyoktanin [German]', 'Kristall-violett [German]', 'Violet gencianova', 'Violet gencianova [Czech]', 'Violet krystalova', 'Violet krystalova [Czech]', 'Violet zasadita 3 [Czech]', 'Hexamethyl p-rosaniline hydrochloride', 'Violet zasadita 3', 'CAS-548-62-9', 'Methanaminium, N-(4-(bis(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, chloride (1:1)', 'N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride', 'CCRIS 2464', 'Methylrosanilinchlorid [German]', 'Metilrosanilinio cloruro [DCIT]', 'HSDB 4366', 'NSC 3090', 'EINECS 208-953-6', 'Methyl Violet 6B (biological stain)', 'EPA Pesticide Chemical Code 039502', 'Methylrosanilinii chloridum [INN-Latin]', 'Chlorure de methylrosanilinum', 'Cloruro de metilrosanilina [INN-Spanish]', 'UNII-J4Z741D6O5', 'Chlorure de methylrosanilinum [INN-French]', 'Violeta genciana', 'Lowacryl violet 1', 'Violeta de genciana', 'Genapax (TN)', 'Hexamethyl-p-rosaniline hydrochloride', 'Violetta di genziana', 'Le violet de gentiane', ""Pararosaniline, N,N,N',N',N'',N''-hexamethyl-, chloride"", 'Crystal Violet, micronized', 'Sentry aq mardel quick aid', 'EC 208-953-6', 'Gentian Violet (~90%)', 'SCHEMBL9171', 'GENTIAN VIOLET [MI]', 'C25H30N3Cl', 'chlorure de methylrosanilinium', 'CHEMBL64894', 'GENTIAN VIOLET [HSDB]', 'SPECTRUM1500315', 'GENTIAN VIOLET [VANDF]', 'BASIC VIOLET 3 [INCI]', 'GENTIAN VIOLET [USP-RS]', 'Crystal Violet, SAJ first grade', 'HMS500B13', 'HY-B0324A', 'Crystal Violet, A.C.S. reagent', 'Crystal Violet, JIS special grade', 'Crystal Violet, SAJ special grade', 'HMS1920B11', 'HMS2091H15', 'HMS3655D03', 'Pharmakon1600-01500315', '548-62-9 (comp.)', '3-(AMINOMETHYL)INDOLEOXALATE', 'Gentian violet, 95.0-105.0%', 'Tox21_111084', 'Tox21_201762', 'Tox21_300571', 'CCG-39763', 'Crystal Violet, 97.0-103.0%', 'GENTIAN VIOLET [ORANGE BOOK]', 'HB0742', 'NSC757050', 's1917', 'GENTIAN VIOLET [USP IMPURITY]', 'AKOS000282988', 'AKOS015901288', 'Crystal Violet, Dye content >=90 %', 'GENTIAN VIOLET [USP MONOGRAPH]', 'Tox21_111084_1', 'NSC-757050', 'Methylrosanilinium chloride (JP17/INN)', 'METHYLROSANILINIUM CHLORIDE [JAN]', 'NCGC00091112-01', 'NCGC00091112-09', 'NCGC00094687-01', 'NCGC00094687-02', 'NCGC00254524-01', 'NCGC00259311-01', 'AC-12933', 'Ammonium, (4-(bis(p-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)dimethyl-, chloride', 'AS-49338', 'METHYLROSANILINIUM CHLORIDE [MART.]', 'METHYLROSANILINIUM CHLORIDE [WHO-DD]', 'METHYLROSANILINIUM CHLORIDE [WHO-IP]', 'C2460', 'FT-0628821', 'SW219351-1', 'C-8650', 'C-8651', 'C-8652', 'D01046', 'EN300-113977', 'Gentian violet USP grade (Crystal Violet USP)', 'Gentian violet, for microscopy (Bact., Hist.)', 'H10682', 'Gentian Violet, meets USP testing specifications', 'Gentian Violet; Hexamethylpararosaniline chloride', 'METHYLROSANILINII CHLORIDUM [WHO-IP LATIN]', 'METHYLROSANILINIUM CHLORIDE [EP MONOGRAPH]', 'Q420705', 'SR-05000001923', 'Crystal Violet, VETRANAL(TM), analytical standard', 'SR-05000001923-1', 'Crystal Violet, ACS reagent, >=90.0% anhydrous basis', ""Pararosaniline,N,N',N',N'',N''-hexamethyl-, chloride"", 'Z1465002628', 'Crystal Violet, certified by the Biological Stain Commission', 'WLN: L6Y DYJ AUYR DN1&1&R DN1&1& DUK1&1 &Q &G', 'Gentian Violet, United States Pharmacopeia (USP) Reference Standard', 'Methylrosanilinium chloride, European Pharmacopoeia (EP) Reference Standard', '4-{bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride', 'Basic Violet 3;Gentian Violet;Hexamethylpararosaniline chloride;Methyl Violet 10B', 'Crystal Violet, for microscopy (Bact., Bot., Hist., Vit.), indicator (pH 0.1-2.0)', 'Crystal Violet, indicator for the determination of the redox potential, S. No.: 785', 'Methylrosanilinium for system suitability, European Pharmacopoeia (EP) Reference Standard', '(4-{bis[-(dimethylamino)phenyl]methylene}-2,5-cyclohexadien-1-ylidene)dimethylammonium chloride', '4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride', 'Methanaminium,N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-,chloride', 'N-(-4-{bis[4-(dimethylamino)phenyl]methylene}2,5-cyclohexadien-1-ylidene)-N-methyltrimethanaminium chloride', 'N-(4-(bis(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium chloride', 'Basic Violet 3; Gentian Violet; Methyl Violet 10B', 'Gentian violet cation', 'Crystal Violet', '548-62-9']"	372.243424	3.588960000000003	positive	mcebio	pluskal_mce_1D1_A10_id
LQHDJQIMETZMPH-ZBFHGGJFSA-N	LQHDJQIMETZMPH	CNc1nc(NC2CCCC(C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1	CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1	GSK2256294A	['GSK2256294A', '1142090-23-0', 'GSK2256294', 'GSK-2256294', 'GSK-2256294A', 'GSK 2256294', 'GSK 2256294A', 'cis-N-((4-Cyano-2-(trifluoromethyl)phenyl)methyl)-3-((4-methyl-6-(methylamino)-1,3,5-triazin-2-yl)amino)cyclohexanecarboxamide', 'L33EX3XR0T', 'CHEMBL3818875', '(1R,3S)-N-(4-cyano-2-(trifluoromethyl)benzyl)-3-((4-methyl-6-(methylamino)-1,3,5-triazin-2-yl)amino)cyclohexane-1-carboxamide', '(1R,3S)-N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide', 'Cyclohexanecarboxamide, N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-, (1R,3S)-', 'UNII-L33EX3XR0T', 'LQHDJQIMETZMPH-ZBFHGGJFSA-N', 'CYCLOHEXANECARBOXAMIDE, N-((4-CYANO-2-(TRIFLUOROMETHYL)PHENYL)METHYL)-3-((4-METHYL-6-(METHYLAMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-, (1R,3S)-', 'GTPL9718', 'SCHEMBL2677671', 'BDBM50264106', 'AKOS030526273', 'CS-5395', 'NCGC00386723-01', 'NCGC00386723-02', 'Cyclohexanecarboxamide, N-((4-cyano-2-(trifluoromethyl)phenyl)methyl)-3-((4-methyl-6-(methylamino)-1,3,5-triazin-2-yl)amino)-, (1R,3S)-rel-', 'HY-19644', 'MS-28093', 'E99026', 'Q27282642', '(1R,3S)-N-(4-cyano-2-(trifluoromethyl)benzyl)-3-(4-methyl-6-(methylamino)-1,3,5-triazin-2-ylamino)cyclohexanecarboxamide', 'GSK2256294A', 'GSK2256294A', '1142090-23-0']	447.199443	2.4192400000000003	both	mcebio	pluskal_mce_1D1_A10_id
ADXGNEYLLLSOAR-UHFFFAOYSA-N	ADXGNEYLLLSOAR	Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1	Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1	TASOSARTAN	"['TASOSARTAN', '145733-36-4', 'ANA-756', 'WAY-ANA-756', '2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one', 'C23H21N7O', 'CHEMBL432162', '48G92V856H', 'Verdia', '2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[6,5-d]pyrimidin-7-one', ""5,8-dihydro-2,4-dimethyl-8-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)pyrido(2,3-d)pyrimidin-7(6H)-one"", 'taso-sartan', ""8-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one"", ""8-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2,4-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one"", ""Pyrido[2,3-d]pyrimidin-7(6H)-one, 5,8-dihydro-2,4-dimethyl-8-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'ANA756', 'Tasosartan (USAN/INN)', 'Tasosartan [USAN:INN:BAN]', 'UNII-48G92V856H', 'ANA 756', 'WAY-126756', 'ETHYLGLYCIDYLETHER', 'TASOSARTAN [MI]', 'TASOSARTAN [INN]', 'TASOSARTAN [USAN]', 'TASOSARTAN [MART.]', 'TASOSARTAN [WHO-DD]', 'SCHEMBL49626', 'WAY-ANA 756', 'GTPL6898', 'DTXSID40163148', 'EX-A082', 'ADXGNEYLLLSOAR-UHFFFAOYSA-N', 'CHEBI:135666', 'AMY31168', 'BCP06091', 'HY-A0250', 'BDBM50040439', 'AKOS000278114', 'AKOS016011082', 'DB01349', 'DS-6574', 'NCGC00390218-01', ""2,4-Dimethyl-8-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one"", '5,8-Dihydro-2,4-dimethyl-8-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)pyrido(2,3-d)pyrimidin-7(6H)-one', 'AC-35374', 'CS-0017594', 'FT-0631174', 'NS00070844', 'D06010', 'A846571', 'L001443', 'J-524315', 'Q1317131', '2,4-dimethyl-8-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one', ""2,4-Dimethyl-8-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-5,8-dihydro-6H-pyrido[2,3-d]pyrimidin-7-one"", ""2,4-Dimethyl-8-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-5,8-dihydro-6H-pyrido[2,3-d]pyrimidin-7-one"", ""2,4-dimethyl-8-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-5,8-dihydro-6H-pyrido[2,3-d]pyrimidin-7-one"", ""5,8-Dihydro-2,4-dimethyl-8-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-pyrido[2,3-d]pyrimidin-7(6H)-one"", ""5,8-dihydro-2,4-dimethyl-8-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]pyrido[2,3-d]pyrimidin-7(6H)-one"", ""8-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one"", ""Pyrido(2,3-d)pyrimidin-7(6H)-one, 5,8-dihydro-2,4-dimethyl-8-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'ACT06754', 'MFCD00865905', 'DB-042802', 'TASOSARTAN', 'Tasosartan', '145733-36-4']"	411.180758	2.0604499999999994	both	mcebio	pluskal_mce_1D1_A10_id
UFNOUKDBUJZYDE-UHFFFAOYSA-N	UFNOUKDBUJZYDE	CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1	CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1	Cyproconazole	['Cyproconazole', '94361-06-5', 'Cyproconazol', '2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', 'Alto', 'Alto 100SL', 'Atemi', '113096-99-4', 'Cyproconazole [ISO]', '2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol', 'DTXSID0032601', 'CHEBI:83748', '622B9C3E6T', 'MFCD01678672', 'Cyproconazole 10 microg/mL in Acetonitrile', 'Cyproconazole 100 microg/mL in Cyclohexane', 'Atemi C', 'san-619f', 'SAN 619F', 'Sentinel Turf Fungicide', 'Sentinel', '1H-1,2,4-Triazole-1-ethanol, alpha-(4-chlorophenyl)-alpha-(1-cyclopropylethyl)-', 'UNII-622B9C3E6T', 'SN 108266', 'HSDB 7706', 'BONANZA', 'PAINDOR', 'Cyproconazol isomer 1', 'Cyproconazol isomer 2', 'CYPROCONAZOLE [MI]', 'alpha-(4-Chlorophenyl)-alpha-(1-cyclopropylethyl)-1H-1,2,4-triazole-1-ethanol', 'CYPROCONAZOLE [HSDB]', 'SCHEMBL20791', 'CHEMBL2131954', 'DTXCID8012601', 'HY-A0277', 'Tox21_301185', 'AKOS015907652', 'CS-5833', '1H-1,2,4-Triazole-1-ethanol, .alpha.-(4-chlorophenyl)-.alpha.-(1-cyclopropylethyl)-', 'NCGC00163963-01', 'NCGC00163963-02', 'NCGC00163963-03', 'NCGC00255083-01', 'AS-14696', 'Cyproconazole 1000 microg/mL in Acetone', 'CAS-94361-06-5', 'SN-108266', 'FT-0642271', 'NS00000117', 'C18456', 'Cyproconazol, PESTANAL(R), analytical standard', 'EN300-22833606', 'Q27157173', 'Cyproconazol, certified reference material, TraceCERT(R)', 'Z2065617652', '2-(4-chlorophenyl)-3-cyclopropyl-2-(1H-1,2,4-triazol-1-yl)butan-1-ol', '.ALPHA.-(4-CHLOROPHENYL)-.ALPHA.-(1-CYCLOPROPYLETHYL)-1H-1,2,4- TRIAZOLE-1-ETHANOL', '1H-1,2,4-Triazole-1-ethanol,a-(4-chlorophenyl)-a-(1-cyclopropylethyl)-', 'Cyproconazole', 'Cyproconazole', '94361-06-5']	291.11384	2.810690000000001	positive	mcebio	pluskal_mce_1D1_A10_id
RQQJJXVETXFINY-UHFFFAOYSA-N	RQQJJXVETXFINY	NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1	NC(N)=NC(=O)c1c(N)nc(N2CCCCCC2)c(Cl)n1	5-(N,N-Hexamethylene)amiloride	['5-(N,N-Hexamethylene)amiloride', '5-(N,N-hexamethylene)-Amiloride', '1428-95-1', 'Hexamethylene amiloride', 'Hexamethyleneamiloride', 'HMA-5', 'HMA', 'N,N-HEXAMETHYLENEAMILORIDE', 'Hexamethylene amiloride;HMA', '3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide', '3-Amino-6-chloro-5-(1-homopiperidyl)-N-(diaminomethylene)pyrazinecarboxamide', 'CHEBI:76400', '3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylene)pyrazine-2-carboxamide', '3-amino-5-(azepan-1-yl)-N-carbamimidoyl-6-chloropyrazine-2-carboxamide', '5-HMA', '1345839-29-3', 'Spectrum_001596', 'SpecPlus_000779', 'Spectrum2_001669', 'Spectrum3_001662', 'Spectrum4_000623', 'Spectrum5_001388', 'Lopac-A-9561', '3-Amino-N-(aminoiminomethyl)-6-chloro-5-(hexahydro-1H-azepin-1-yl)pyrazinecarboxamide', 'Lopac0_000104', 'BSPBio_003443', 'KBioGR_001206', 'KBioSS_002076', 'MLS002153208', 'BIDD:GT0357', 'DivK1c_006875', 'SPECTRUM1504215', 'SPBio_001857', 'CHEMBL501701', 'GTPL1192', 'SCHEMBL7862943', 'SCHEMBL9852488', 'BDBM81818', 'KBio1_001819', 'KBio2_002076', 'KBio2_004644', 'KBio2_007212', 'KBio3_002663', 'DTXSID10162188', 'HMS2233N17', 'HMS3260E10', 'CAS_1794', 'NSC_1794', 'Tox21_500104', 'CCG-39661', 'MFCD00069211', 'PDSP1_001080', 'PDSP2_001064', 'AKOS040758618', 'CCG-221408', 'LP00104', 'SDCCGSBI-0050092.P003', 'Pyrazinecarboxamide, 3-amino-N-(aminoiminomethyl)-6-chloro-5-(hexahydro-1H-azepin-1-yl)-', 'NCGC00015108-01', 'NCGC00015108-02', 'NCGC00015108-03', 'NCGC00015108-04', 'NCGC00015108-05', 'NCGC00015108-06', 'NCGC00015108-09', 'NCGC00093601-01', 'NCGC00093601-02', 'NCGC00095333-01', 'NCGC00095333-02', 'NCGC00260789-01', '1ST10507', 'MS-24542', 'SMR001230687', 'HY-128067', 'CS-0095166', 'EU-0100104', 'FT-0739004', 'NS00100942', 'A 9561', 'SR-01000075696', 'J-007715', 'SR-01000075696-1', 'BRD-K40990712-001-02-4', 'Q27073995', 'H-130', '3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide.', 'Hexamethylene amiloride; HMA', '5-(N,N-Hexamethylene)amiloride', '5-(N,N-Hexamethylene)-amiloride', '1428-95-1']	311.126136	-0.3097300000000009	positive	mcebio	pluskal_mce_1D1_A10_id
QYPJBTMRYKRTFG-UHFFFAOYSA-N	QYPJBTMRYKRTFG	O=C(c1ccccc1O)c1c(-n2c(C(=O)c3ccccc3O)cc(Cl)c2Cl)c(Cl)c(Cl)[nH]1	O=C(c1ccccc1O)c1c(-n2c(C(=O)c3ccccc3O)cc(Cl)c2Cl)c(Cl)c(Cl)[nH]1	Marinopyrrole A	"['Marinopyrrole A', 'Maritoclax', '1227962-62-0', '(-)-marinopyrrole A', '1010732-14-5', '(-)-Maritoclax', 'Marinopyrrole A (Maritoclax)', ""(4,4',5,5'-tetrachloro-1'H-[1,3'-bipyrrole]-2,2'-diyl)bis((2-hydroxyphenyl)methanone)"", 'CHEBI:66678', 'CHEMBL3393621', '[4,5-dichloro-1-[4,5-dichloro-2-(2-hydroxybenzoyl)-1H-pyrrol-3-yl]pyrrol-2-yl]-(2-hydroxyphenyl)methanone', ""Methanone, 1,1'-(4,4',5,5'-tetrachloro[1,3'-bi-1H-pyrrole]-2,2'-diyl)bis[1-(2-hydroxyphenyl)-"", ""(4,4',5,5'-tetrachloro-1'H-1,3'-bipyrrole-2,2'-diyl)bis[(2-hydroxyphenyl)methanone]"", ""2-[4,4',5,5'-TETRACHLORO-2'-(2-HYDROXYBENZOYL)-1'H-[1,3'-BIPYRROLE]-2-CARBONYL]PHENOL"", 'Marinopyrrole AMarinopyrrole A', 'SCHEMBL12320854', 'EX-A4638', 'BDBM50266967', 'NSC775790', 'NSC781008', 's7126', 'AKOS025293495', 'CCG-269775', 'CS-1973', 'NSC-775790', 'NSC-781008', 'BS-14779', 'HY-15613', 'D83655', 'A906630', 'Q27135298', 'Maritoclax; ( inverted exclamation markA)-Marinopyrrole', ""1,1'-(4,4',5,5'-Tetrachloro[1,3'-bi-1H-pyrrole]-2,2'-diyl)bis[1-2-hydroxyphenyl)methanone"", 'Marinopyrrole A', 'Maritoclax', '1227962-62-0']"	507.955118	4.958530000000002	negative	mcebio	pluskal_mce_1D1_A10_id
WLAVZAAODLTUSW-UHFFFAOYSA-N	WLAVZAAODLTUSW	COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1	COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1	Sitravatinib	"['Sitravatinib', '1123837-84-2', 'MGCD516', 'MG-516', 'MGCD-516', 'Sitravatinib (MGCD516)', 'Sitravatinib [INN]', 'CWG62Q1VTB', 'MG-91516', 'MG516', 'N-(3-fluoro-4-((2-(5-(((2-methoxyethyl)amino)methyl)pyridin-2-yl)thieno[3,2-b]pyridin-7-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide', ""1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""1,1-Cyclopropanedicarboxamide, N-(3-fluoro-4-((2-(5-(((2-methoxyethyl)amino)methyl)-2-pyridinyl)thieno(3,2-b)pyridin-7-yl)oxy)phenyl)-N'-(4-fluorophenyl)-"", ""1,1-Cyclopropanedicarboxamide, N-[3-fluoro-4-[[2-[5-[[(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy]phenyl]-N'-(4- fluorophenyl)-"", ""N-(3-Fluoro-4-((2-(5-(((2-methoxyethyl)amino)methyl)pyridin-2-yl)thieno(3,2-b)pyridin-7-yl)oxy)phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'UNII-CWG62Q1VTB', 'Sitravatinib (USAN/INN)', 'Sitravatinib [USAN:INN]', 'SITRAVATINIB [USAN]', 'SCHEMBL172015', 'SITRAVATINIB [WHO-DD]', 'GCD516', 'GTPL9920', 'MGCD 516', 'CHEMBL3989926', 'MGCD516;MG516', 'GCD-516', 'DTXSID801100124', 'BCP29099', 'EX-A2588', 'BDBM50467574', 'NSC788203', 's8573', 'AKOS030526257', 'CCG-270287', 'CS-5652', 'DB15036', 'NSC-788203', 'SB17195', 'NCGC00483926-01', 'AC-36164', 'BS-14332', 'BS166446', 'HY-16961', 'D11140', 'D83649', 'A910305', 'Q27275860', '1609655-67-5', 'MGCD516;MGCD-516;MGCD 516;MG516;MG 516;MG-516', 'MGCD516; MG-516', 'Sitravatinib', 'Sitravatinib', '1123837-84-2']"	629.190832	3.973010000000002	both	mcebio	pluskal_mce_1D1_A10_id
VTRAEEWXHOVJFV-UHFFFAOYSA-N	VTRAEEWXHOVJFV	CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	Olmesartan	"['Olmesartan', '144689-24-7', 'Olmesartan Acid', 'RNH-6270', 'omesartan', 'RNH 6270', ""1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylic acid"", 'UNII-8W1IQP3U10', 'CS-088', 'NSC-759810', '8W1IQP3U10', 'CHEBI:48416', 'HSDB 8214', 'CHEMBL1516', ""1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", '5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid', 'DTXSID2040571', 'EC 646-413-5', 'MFCD00914967', 'NSC 759810', ""1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl) (1,1'-biphenyl)-4-yl)methyl)-"", 'Votum', ""4-(hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl)methyl)-1H-imidazole-5-carboxylic acid"", 'Olmesartan [USAN]', ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazole-5-carboxylate"", ""1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylic acid"", ""4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-imidazole-5-carboxylic Acid (Olmesartan)"", ""4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic acid"", ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", ""4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", ""4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", 'SMR000466337', 'Olmesartan [USAN:INN:BAN]', 'Benicar;Olmetec', ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-carboxylic acid"", ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazole-5-carboxylic acid"", ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", 'Olmesartan medoximil', ""Olmesartan Medoxomil Imp. A (EP); 4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-imidazole-5-carboxylic Acid; Olmesartan; Olmesartan Acid; Olmesartan Medoxomil Impurity A"", 'CS 088', 'Diclofenacdiethylamine', 'OLMESARTAN [MI]', 'OLMESARTAN [INN]', 'Olmesartan (USAN/INN)', 'OLMESARTAN [VANDF]', 'OLMESARTAN [WHO-DD]', 'SCHEMBL94037', 'MLS000759446', 'MLS001424016', 'MLS006011945', 'DTXCID0020571', 'Olmesartan, >=98% (HPLC)', 'VTRAEEWXHOVJFV-UHFFFAOYSA-N', 'HMS2051K12', 'HMS2235O24', 'HMS3369I09', 'HMS3393K12', 'HMS3604J06', 'Pharmakon1600-01505206', 'BCP12007', 'BDBM50241364', 'DE-092', 'NSC759810', 's5581', 'AKOS015900241', 'AKOS024458255', 'AC-9385', 'CCG-100868', 'CCG-269198', 'CS-0576', 'DB00275', 'NC00118', 'NCGC00246968-01', 'NCGC00246968-02', 'NCGC00246968-04', '1ST10402', '4-(2-hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid', 'AS-10242', 'HY-17004', 'Olmesartan medoxomil impurity, olmesartan-', 'SMR004703526', 'FT-0631169', 'NS00008999', 'O0507', 'C21543', 'D05246', 'EN300-122328', 'A853148', 'L001097', 'Olmesartan 100 microg/mL in Acetonitrile:Methanol', 'Q421156', 'W-201270', 'OLMESARTAN MEDOXOMIL IMPURITY A [EP IMPURITY]', 'Z1541758605', 'OLMESARTAN MEDOXOMIL IMPURITY, OLMESARTAN- [USP IMPURITY]', ""1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylic acid"", ""1H-IMidazole-5-carboxylicacid,4-(1-hydroxy-1-Methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]Methyl]-"", '4-(1-hydroxy-1-methylethyl) -2-propyl-1-{4-[2-(tetrazole -5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid', '4-(1-hydroxy-1-methylethyl) -2-propyl-1-{4-[2-(tetrazole-5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid', ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2''-(1H-tetrazol-5-yl)[1,1''-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2''-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", '4-(1-Hydroxy-1-methylethyl)-2-propyl-1-{4-[2-(tetrazol-5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid', '4-(1-hydroxy-1-methylethyl)-2-propyl-1-{4-[2-(tetrazole-5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid', ""4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", ""4-(hydroxy-1-methylethyl)-2-propyl-1-{[2''-(1H-tetrazol-5-yl)-1,1''-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", 'OLM', 'Olme sartan', '5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid', 'DB-042742', 'O-125', '5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.', 'Olmesartan', 'Olmesartan', '144689-24-7']"	446.206639	2.67772	positive	mcebio	pluskal_mce_1D1_A10_id
UXXQOJXBIDBUAC-UHFFFAOYSA-N	UXXQOJXBIDBUAC	COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1	COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1	Tandutinib	['Tandutinib', '387867-13-2', 'MLN-518', 'MLN518', 'CT53518', 'Tandutinib (MLN518)', 'MLN 518', 'CT 53518', 'CT-53518', 'N-(4-isopropoxyphenyl)-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-yl)piperazine-1-carboxamide', '4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide', 'E1IO3ICJ9A', 'NSC-759851', 'CHEMBL124660', 'DTXSID8048947', 'CHEBI:90237', 'MLN-0518', 'MFCD09954147', 'NSC726292', '(4-(6-Methoxy-7-(3-piperidylpropoxy)quinazolin-4-yl)piperazinyl)-N-(4-(methylethoxy)phenyl)carboxamide', 'NCGC00241097-01', 'D06005', 'DTXCID5028873', '4-{6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}-N-[4-(propan-2-yloxy)phenyl]piperazine-1-carboxamide', 'Tandutinib [USAN]', 'CAS-387867-13-2', 'Tandutinib [USAN:INN]', 'UNII-E1IO3ICJ9A', 'tandutinibum', '4-(6-Methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-yl)-N-(4-(1-methylethoxy)phenyl)piperazine-1-carboxamide', '4-[6-Methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl]-N-[4-(1-methylethoxy)phenyl]piperazine-1-carboxamide', 'Kinome_3320', 'MLN518, Tandutinib', 'Tandutinib(MLN518)', 'TANDUTINIB [INN]', 'Tandutinib (USAN/INN)', 'TANDUTINIB [WHO-DD]', 'MLS006010972', 'SCHEMBL927974', 'BDBM13535', 'cid_3038522', 'TANDUTINIB (CT53518)', 'BCPP000051', 'HMS3244A21', 'HMS3244A22', 'HMS3244B21', 'HMS3264G08', 'HMS3654O09', 'HMS3745A09', 'Pharmakon1600-01502277', 'AMY32698', 'BCP01370', 'EX-A1637', 'Tox21_113366', 'NSC759851', 'NSC760841', 'NSC800942', 's1043', 'AKOS015902621', 'Tox21_113366_1', 'AC-1659', 'CCG-213017', 'CS-0128', 'DB05465', 'ES-0051', 'NSC 759851', 'NSC-726292', 'NSC-760841', 'NSC-800942', 'SB19380', 'NCGC00241097-02', 'NCGC00241097-03', 'NCGC00241097-07', 'HY-10202', 'N-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-(1-piperidyl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide', 'SMR004702776', 'FT-0653217', 'NS00069682', 'SW218125-2', 'Tandutinib pound MLN518, CT53518 pound(c)', 'AB01562955_01', 'A824282', 'Q-201778', 'BRD-K89162000-001-01-5', 'Q27095683', '1-Piperazinecarboxamide, 4-(6-methoxy-7-(3-(1-piperidinyl)propoxy)-4-quinazolinyl)-N-(4-(1-methylethoxy)phenyl)-', '1227636-17-0', '4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[4-(1-methylethoxy)phenyl]piperazine-1-carboxamide', '4-[6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinyl]-N-(4-propan-2-yloxyphenyl)-1-piperazinecarboxamide', '4-[6-Methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinyl]-N-[4-(1-methylethoxy)phenyl]-1-piperazinecarboxamide', '4-[7-(3-Piperidin-1-yl-propoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid (4-isopropoxy-phenyl)-amide', 'N-(4-isopropoxyphenyl)-4-[6-methoxy-7-(3-piperidinopropoxy)quinazolin-4-yl]piperazine-1-carboxamide', 'Tandutinib(CT 53518)', 'Tandutinib - MLN518', 'EC-000.2262', 'MLN518;CT53518;MLN 518;CT 53518;MLN-518;CT-53518', 'MLN518; CT53518', 'Tandutinib', 'Tandutinib', '387867-13-2']	562.326754	2.457630000000002	negative	mcebio	pluskal_mce_1D1_A11_id
YAFQFNOUYXZVPZ-UHFFFAOYSA-N	YAFQFNOUYXZVPZ	Clc1cccc(CN=C2Nc3ccccc3NC23CCNCC3)c1	Clc1cccc(CN=C2Nc3ccccc3NC23CCNCC3)c1	Liproxstatin-1	"['Liproxstatin-1', '950455-15-9', 'Liproxstatin 1', ""N-(3-Chlorobenzyl)-1'H-spiro[piperidine-4,2'-quinoxalin]-3'-amine"", ""N-[(3-chlorophenyl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-amine"", ""N-[(3-CHLOROPHENYL)METHYL]-1'H-SPIRO[PIPERIDINE-4,2'-QUINOXALIN]-3'-AMINE"", 'Lip-1', 'liproxstatin1', 'C19H21ClN4', 'CHEMBL2094750', 'SCHEMBL17757281', 'EX-A558', 'CHEBI:173097', 'Liproxstatin-1, >98% (HPLC)', 'BCP15985', 'DNDI1417503', 'MFCD14948691', 's7699', 'AKOS001973583', 'CCG-175950', 'CS-3994', ""N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine"", 'AC-33023', 'BS-18273', 'HY-12726', 'EN300-202271', 'F17363', ""N-[(3-chlorophenyl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-amine"", ""1-(3-chlorophenyl)-N-{1',4'-dihydrospiro[piperidine-4,2'-quinoxalin]-3'-ylidene}methanamine"", 'J3.631.135E', ""N-(3-Chlorobenzyl)spiro[quinoxaline-2(1H),4'-piperidine]-3-amine"", 'Liproxstatin-1', 'Liproxstatin-1', '950455-15-9']"	340.145474	3.082370000000001	both	mcebio	pluskal_mce_1D1_A11_id
QNRODODTMXCRKU-UHFFFAOYSA-N	QNRODODTMXCRKU	c1ccc(-c2ccc(CNc3c(-c4ccccc4)nnc(-c4ccccn4)n3)cc2)cc1	c1ccc(-c2ccc(CNc3c(-c4ccccc4)nnc(-c4ccccn4)n3)cc2)cc1	ML228	"['ML228', '1357171-62-0', 'ML-228', 'ML 228', ""N-([1,1'-Biphenyl]-4-ylmethyl)-6-phenyl-3-(pyridin-2-yl)-1,2,4-triazin-5-amine"", 'CHEMBL2144958', '6-phenyl-N-[(4-phenylphenyl)methyl]-3-pyridin-2-yl-1,2,4-triazin-5-amine', '6-phenyl-N-[(4-phenylphenyl)methyl]-3-(2-pyridinyl)-1,2,4-triazin-5-amine', 'ML228 probe', 'MLS003431857', 'SCHEMBL19911080', 'CHEBI:92777', 'EX-A7275', 'LSM-2978', 'BDBM50393296', 'AKOS024458226', 'CS-3939', 'NCGC00379161-03', 'NCGC00379161-04', 'HY-12754', 'MS-27216', 'SMR002112452', 'VU0418946-1', 'VU0418946-2', 'F85121', 'A886951', 'Q27164538', ""N-([1,1'Biphenyl]-4-ylmethyl)-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine"", 'N-([biphenyl]-4-ylmethyl)-6-phenyl-3-(pyridin-2-yl)-1,2,4-triazin-5-amine', 'CID-46742353', 'ML228', 'ML228', '1357171-62-0']"	415.179696	4.3043200000000015	positive	mcebio	pluskal_mce_1D1_A11_id
AFTZZRFCMOAFCR-UHFFFAOYSA-N	AFTZZRFCMOAFCR	CCn1c2ccccc2c2c1ccc(Nc1nc(NCCCN3CCOCC3)ncc1)c2	CCn1c2ccccc2c2c1ccc(Nc1nc(NCCCN3CCOCC3)ncc1)c2	EHop-016	['EHop-016', '1380432-32-5', 'EHop 016', 'N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholinopropyl)pyrimidine-2,4-diamine', 'EHop016', '4-N-(9-ethylcarbazol-3-yl)-2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine', 'CHEMBL3237589', 'MFCD23143628', 'N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-yl-propyl)-pyrimidine-2,4-diamine', 'SCHEMBL15087053', 'GTPL11061', 'EX-A779', 'HMS3653G12', 'BCP09978', 'BDBM50007190', 's7319', 'AKOS026750481', 'CCG-269013', 'SB19476', 'EHop-016, >=98% (HPLC)', 'NCGC00370728-03', 'NCGC00370728-06', 'AC-35193', 'AS-16634', 'HY-12810', 'SY309763', 'FT-0700445', 'SW219568-1', 'J-690153', 'rel-N-[(1R,2S)-2-Phenylcyclopropyl]-4-piperidinamine hydrochloride (1:2)', 'n4-(9-ethyl-9h-carbazol-3-yl)-n2-(3-morpholin-4-yl-propyl)pyrimidine-2,4-diamine', 'DA-34783', 'EHop-016', 'EHop-016', '1380432-32-5']	430.24811	2.48353	positive	mcebio	pluskal_mce_1D1_A11_id
ATKCERYALDNMPL-UHFFFAOYSA-N	ATKCERYALDNMPL	O=C(Nc1cnccc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1	O=C(Nc1cnccc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1	ERK5-IN-2	['ERK5-IN-2', '1888305-96-1', '4-(2-Bromo-6-fluorobenzoyl)-N-(pyridin-3-yl)-1H-pyrrole-2-carboxamide', 'CHEMBL4436895', '4-(2-bromo-6-fluorobenzoyl)-N-pyridin-3-yl-1H-pyrrole-2-carboxamide', '4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide', 'C17H11BrFN3O2', 'SCHEMBL17607180', 'BCP32587', 'EX-A4938', 'ERK5-IN 2; ERK5 IN-2', 'BDBM50516382', 'MFCD32174287', 's6786', 'AKOS037648826', 'AC-35676', 'BS-15739', 'HY-128341', 'CS-0099026', 'D70086', '4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-N-pyridin-3-yl-1h-pyrrole-2-carboxamide', '9N8', 'ERK5-IN-2', 'ERK5-IN-2', '1888305-96-1']	387.001867	3.2498600000000017	both	mcebio	pluskal_mce_1D1_A11_id
UEADAWQSJOWXBK-UHFFFAOYSA-N	UEADAWQSJOWXBK	O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1	O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1	895158-95-9	"['895158-95-9', 'SC144', ""N'-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)pyrazine-2-carbohydrazidE"", 'SC 144', 'SC-144', 'NSC711679', 'CHEMBL225542', 'SCHEMBL1056733', 'HMS3653I07', 'BCP07574', 'MFCD25976763', 's7124', 'AKOS027288961', 'CCG-267725', 'CS-4440', 'NSC-711679', 'SB19792', 'NCGC00386287-06', 'HY-15614', 'SW219825-1', 'D83154', 'DB-125843', 'J3.553.335D', ""N'-(7-Fluoropyrrolo[1,2-a]quinoxaline-4-yl)pyrazine-2-carbohydrazide"", '917497-70-2', 'SC144 (hydrochloride)', 'SC144 hydrochloride', 'SC 144 hydrochloride', 'SC-144 hydrochloride', ""N'-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)pyrazine-2-carbohydrazide;hydrochloride"", '2-(7-Fluoropyrrolo[1,2-a]quinoxalin-4-yl)hydrazide-2-pyrazinecarboxylic acid hydrochloride', 'SCHEMBL1147705', 'BCP19383', 'AC9594', 'HY-15614A', 'MFCD26142951', 'AKOS024458438', 'CS-4441', ""N'-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)pyrazine-2-carbohydrazide hydrochloride"", 'AS-16800', 'SY263534', '2-(7-Fluoropyrrolo[1,2-a]quinoxalin-4-yl) 2-pyrazinecarboxylic acid hydrazide hydrochloride', 'N?-(7-FLUOROPYRROLO[1,2-A]QUINOXALIN-4-YL)PYRAZINE-2-CARBOHYDRAZIDE HYDROCHLORIDE', 'N inverted exclamation mark -(7-Fluoropyrrolo[1,2-a]quinoxalin-4-yl)pyrazine-2-carbohydrazide Hydrochloride', '895158-95-9', 'SC144 (hydrochloride)', '917497-70-2']"	322.097837	1.0955499999999998	both	mcebio	pluskal_mce_1D1_A11_id
DMMILYKXNCVKOJ-UHFFFAOYSA-N	DMMILYKXNCVKOJ	O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)c1)N1CCCC1	O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)c1)N1CCCC1	BX-912	['BX-912', '702674-56-4', 'BX912', 'N-[3-[[5-BROMO-4-[[2-(1H-IMIDAZOL-5-YL)ETHYL]AMINO]-2-PYRIMIDINYL]AMINO]PHENYL]-1-PYRROLIDINECARBOXAMIDE', 'BX 912', 'Y7RG737FY6', 'N-(3-((4-((2-(1H-imidazol-4-yl)ethyl)amino)-5-bromopyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide', 'MFCD10565925', 'N-[3-[[4-[[2-(4-Imidazolyl)ethyl]amino]-5-bromo-2-pyrimidinyl]amino]phenyl]pyrrolidine-1-carboxamide', '1-Pyrrolidinecarboxamide, N-(3-((5-bromo-4-((2-(1H-imidazol-4-yl)ethyl)amino)-2-pyrimidinyl)amino)phenyl)-', '1-Pyrrolidinecarboxamide, N-(3-((5-bromo-4-((2-(1H-imidazol-5-yl)ethyl)amino)-2-pyrimidinyl)amino)phenyl)-', 'N-(3-((5-Bromo-4-((2-(1H-imidazol-5-yl)ethyl)amino)-2-pyrimidinyl)amino)phenyl)-1-pyrrolidinecarboxamide', 'N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide', 'CID 11754511', 'UNII-Y7RG737FY6', 'MLS006011015', 'GTPL8007', 'SCHEMBL3869633', 'CHEMBL3916849', 'SCHEMBL15825412', 'BDBM17052', 'CHEBI:91357', 'DTXSID30471901', 'EX-A945', 'BCPP000309', 'HMS3244G17', 'HMS3244G18', 'HMS3244H17', 'HMS3265I23', 'HMS3265I24', 'HMS3265J23', 'HMS3265J24', 'HMS3654D11', 'HMS3743G13', 'BCP01898', 'NSC758485', 'AKOS005266650', 'AKOS026750229', 'BCP9000468', 'CCG-269454', 'CS-0079', 'NSC-758485', 'SB19281', 'NCGC00346687-01', 'AC-32073', 'AS-16197', 'HY-11005', 'N-(3-((4-((2-(1H-imidazol-5-yl)ethyl)amino)-5-bromopyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide', 'N-(3-(4-(2-(1H-imidazol-4-yl)ethylamino)-5-bromopyrimidin-2-ylamino)phenyl)pyrrolidine-1-carboxamide', 'SMR004702813', 'SY280412', 'FT-0700351', 'S1275', 'SW220162-1', 'A866641', 'J-522977', 'BRD-K49669041-001-01-9', 'Q27075611', 'N-(3-((4-((2-(1H-imidazol-4-yl)ethyl)amino)-5-bromopyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide;BX-912', 'N-(3-(4-(2-(1H-imidazol-5-yl)ethylamino)-5-bromopyrimidin-2-ylamino)phenyl)pyrrolidine-1-carboxamide', 'N-[3-[[5-bromo-4-[2-(3H-imidazol-4-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide', 'N-{3-[(5-bromo-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide', 'Pyrrolidine-1-carboxylic acid (3-{5-bromo-4-[2-(1H-imidazol-4-yl)-ethylamino]-pyrimidin-2-ylamino}-phenyl)-amide', '1-Pyrrolidinecarboxamide, N-[3-[[5-bromo-4-[[2-(1H-imidazol-4-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-', 'BX-912', 'BX-912', '702674-56-4']	470.117819	2.41095	negative	mcebio	pluskal_mce_1D1_A11_id
LTSUMTMGJHPGFX-UHFFFAOYSA-N	LTSUMTMGJHPGFX	O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1	O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1	Zatolmilast	['Zatolmilast', 'BPN14770', '1606974-33-7', '2-(4-((2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)methyl)phenyl)acetic acid', 'Zatolmilast [USAN]', 'BPN-14770', 'G786V328X6', 'CHEMBL4541964', 'UNII-G786V328X6', 'WHO 11495', '2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl]phenyl]acetic acid', 'Benzeneacetic acid, 4-((2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl)methyl)-', '(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid', '2-(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid', 'ZATOLMILAST [INN]', 'SCHEMBL15660260', 'GTPL10451', 'GLXC-26919', 'EX-A5653', 'BDBM50524994', 's6844', 'AKOS040732641', 'compound 28 [PMID: 31013090]', 'MS-26944', 'HY-117571', 'CS-0066529', 'KR7', 'Zatolmilast', 'BPN14770', '1606974-33-7']	405.074341	5.0398400000000025	both	mcebio	pluskal_mce_1D1_A11_id
JVRRRKAXHMGUHZ-XDJHFCHBSA-N	JVRRRKAXHMGUHZ	COc1cc(C(=O)N(CCC2CCCN2C)CC(C)=Cc2ccccc2F)cc(OC)c1OC	COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC	1378524-41-4	['1378524-41-4', '(E)-N-(3-(2-fluorophenyl)-2-methylallyl)-3,4,5-trimethoxy-N-(2-(1-methylpyrrolidin-2-yl)ethyl)benzamide', 'VUF11207 TFA salt', 'CHEMBL2013230', 'VUF11207', 'N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide', '1492153-73-7', 'N-(3-(2-Fluorophenyl)-2-methylallyl)-3,4,5-trimethoxy-N-(2-(1-methylpyrrolidin-2-yl)ethyl)benzamide', 'DTXSID60730917', 'N-[(2E)-3-(2-Fluorophenyl)-2-methylprop-2-en-1-yl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide', 'BDBM50380130', 'E76376', 'Benzamide, N-[(2E)-3-(2-fluorophenyl)-2-methyl-2-propen-1-yl]-3,4,5-trimethoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-', '1785665-61-3', 'VUF11207 (fumarate)', 'VUF11207 fumarate', 'VUF 11207 fumarate', 'VUF11207 but-2-enedioate', '(E)-but-2-enedioic acid;N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide', 'N-[(2E)-3-(2-Fluorophenyl)-2-methyl-2-propen-1-yl]-3,4,5-trimethoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamidefumarate', 'AKOS024458343', 'MS-30482', 'HY-110318', 'CS-0033233', '(E)-N-(3-(2-Fluorophenyl)-2-methylallyl)-3,4,5-trimethoxy-N-(2-(1-methylpyrrolidin-2-yl)ethyl)benzamide fumarate', 'N-[(2E)-3-(2-Fluorophenyl)-2-methyl-2-propen-1-yl]-3,4,5-trimethoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide fumarate', '1378524-41-4', 'VUF11207 (fumarate)', '1785665-61-3']	470.258086	3.384850000000002	positive	mcebio	pluskal_mce_1D1_A11_id
JVQYSWDUAOAHFM-UHFFFAOYSA-N	JVQYSWDUAOAHFM	CCC(C)C(=O)C(=O)O	CCC(C)C(=O)C(=O)O	3-Methyl-2-oxovaleric acid	['3-Methyl-2-oxovaleric acid', '1460-34-0', '3-Methyl-2-oxopentanoic acid', 'alpha-Keto-beta-methylvaleric acid', 'ketoisoleucine', '3-Ethyl-3-methylpyruvic acid', '2-oxo-3-methyl-n-valeric acid', 'Pentanoic acid, 3-methyl-2-oxo-', '2-Oxo-3-methylpentanoic acid', '2-Oxo-3-methylvalerate', '787T50HCIV', '2-OXO-3-METHYLVALERIC ACID', 'MFCD00002582', '3-Methyl-2-oxovaleric', '2-oxoisoleucine', '3-methyl-2-oxo-pentanoic acid', '2-oxokolavenic acid', 'alpha-keto-beta-methyl-n-valeric acid', 'UNII-787T50HCIV', '39748-49-7', '(1)-3-Methyl-2-oxovaleric acid', 'EINECS 215-955-0', 'EINECS 254-616-1', 'C03465', '3-Methyl-2-oxopentanoicacid', 'SCHEMBL43232', '2-keto-3-methyl-valeric acid', 'CHEBI:35932', 'DTXSID50862670', 'DL-3-METHYL-2-OXOPENTANOATE', '(+/-)-3-methyl-2-oxopentanoic acid', 'AKOS006220526', 'DL-3-METHYL-2-OXOVALERIC ACID', 'VALERIC ACID, 3-METHYL-2-OXO-', 'DL-3-ETHYL-3-METHYLPYRUVIC ACID', 'DL-3-METHYL-2-OXOPENTANOIC ACID', '3-METHYL-2-OXOVALERIC ACID, DL-', 'AS-58809', 'DL-3-METHYL-2-OXO PENTANOIC ACID', 'SY058109', '3-Methyl-2-oxopentanoic acid, AldrichCPR', 'HY-113063', '3-METHYL-2-OXOPENTANOIC ACID [FHFI]', 'CS-0059473', 'FT-0628729', 'FT-0703216', 'K0020', 'NS00014564', '.ALPHA.-OXO-.BETA.-METHYLVALERIC ACID', 'FEMA NO. 3870, ACID-(+/-)-', '.ALPHA.-KETO-.BETA.-METHYLVALERIC ACID', 'F16679', '3-METHYL-2-OXOPENTANOIC ACID, (+/-)-', 'EN300-1852217', '.ALPHA.-KETO-.BETA.-METHYL-N-VALERIC ACID', '.ALPHA.-OXO-.BETA.-METHYL-N-VALERIC ACID', 'W-108131', 'Q23905808', 'Z1205493610', '3-methyl-2-oxopentanoate', 'methyl ethyl pyruvic acid', '3-Methyl-2-oxovaleric acid', '3-Methyl-2-oxovaleric acid', '1460-34-0']	130.062994	0.6861999999999999	negative	mcebio	pluskal_mce_1D1_A11_id
MYNGHZGMRXNEEH-UHFFFAOYSA-N	MYNGHZGMRXNEEH	O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1	O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1	2084867-65-0	['2084867-65-0', 'Capzimin - Bio-X', 'Rpn11-IN-1', '8-Mercapto-N-(2-(thiazol-2-yl)ethyl)quinoline-3-carboxamide', '8-Mercapto-N-(2-(thiazol-2-yl)ethyl)quinoline-3carboxamide', '8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide', 'SCHEMBL18539642', 'BDBM224012', 'EX-A7658', 'NSC787834', 'AKOS040742579', 'NSC-787834', 'BC166029', 'HY-101286', 'CS-0021087', 'J3.638.813G', '2084868-04-0', 'Capzimin', '2084867-65-0', 'Capzimin', '2084868-04-0']	315.050004	2.3066499999999994	positive	mcebio	pluskal_mce_1D1_A12_id
HLCDNLNLQNYZTK-UHFFFAOYSA-N	HLCDNLNLQNYZTK	O=C(NC(NC(=S)Nc1cc([N+](=O)[O-])c(F)cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1	O=C(NC(NC(=S)Nc1cc([N+](=O)[O-])c(F)cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1	CGK733	['CGK733', '905973-89-9', 'CGK 733', 'CGK-733', '2,2-Diphenyl-N-(2,2,2-trichloro-1-(3-(4-fluoro-3-nitrophenyl)thioureido)ethyl)acetamide', 'ATM/ATR Kinase Inhibitor', 'Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea', '2,2-Diphenyl-n-(2,2,2-trichloro-1-[3-(4-fluoro-3-nitrophenyl)thioureido]ethyl)acetamide', 'L3DGZ99QYM', '2,2-diphenyl-N-(2,2,2-trichloro-1-{[(4-fluoro-3-nitrophenyl)carbamothioyl]amino}ethyl)acetamide', 'CHEMBL1221601', 'Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea [INCI]', 'UNII-L3DGZ99QYM', '2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide', 'ATM/ATR Kinase', 'C23H18Cl3FN4O3S', 'GTPL5929', 'SCHEMBL1980806', 'CHEBI:91739', 'DTXSID30424997', 'EX-A177', 'HMS3229A08', 'HMS3269H19', 'HMS3413N03', 'HMS3653M09', 'HMS3673C03', 'HMS3677N03', 'BCP07551', 'BDBM50324675', 'MFCD09038682', 's7136', 'AKOS024457213', 'CCG-206811', 'CS-1322', 'CGK733, >=98% (HPLC), solid', 'NCGC00165778-01', 'NCGC00165778-02', 'NCGC00165778-03', 'NCGC00165778-12', 'AC-32823', 'AS-16938', 'Benzeneacetamide, alpha-phenyl-N-(2,2,2-trichloro-1-((((4-fluoro-3-nitrophenyl)amino)thioxomethyl)amino)ethyl)-', 'HY-15520', 'FT-0763964', 'SW219619-1', 'BRD-A50737080-001-01-4', 'Q27074592', '?-Phenyl-N-[2,2,2-trichloro-1-[[[(4-fluoro-3-nitrophenyl)amino]thioxomethyl]amino]ethyl]benzeneacetamide', 'BENZENEACETAMIDE, .ALPHA.-PHENYL-N-(2,2,2-TRICHLORO-1-((((4-FLUORO-3-NITROPHENYL)AMINO)THIOXOMETHYL)AMINO)ETHYL)-', '2,2-Diphenyl-N-{2,2,2-trichloro-1-[3-(4-fluoro-3-nitrophenyl)thioureido]ethyl}acetamide', 'EC-000.1970', 'DA-34984', '2,2-Diphenyl-N-{2,2,2-trichloro-1-[3-(4-fluoro-3-nitro-phenyl)-thioureido]-ethyl}-acetamide', 'CGK733', 'CGK733', '905973-89-9']	554.014923	4.794260000000002	both	mcebio	pluskal_mce_1D1_A12_id
YNMUTYLWSRFTPX-UHFFFAOYSA-N	YNMUTYLWSRFTPX	CCC(C)C(N)C(=O)NCCN1CCOCC1	CCC(C)C(N)C(=O)NCCN1CCOCC1	CHEMBL4439582	['CHEMBL4439582', '289475-77-0', '2-amino-3-methyl-N-[2-(morpholin-4-yl)ethyl]pentanamide', 'SCHEMBL1723878', 'YNMUTYLWSRFTPX-UHFFFAOYSA-N', 'BDBM50535058', 'AKOS000171132', 'AKOS016905177', 'NCGC00402291-01', 'EN300-57931', 'AB01002442-01', '2-amino-3-methyl-N-(2-morpholinoethyl)-pentanamide', '2-amino-3-methyl-pentanoic acid [2-morpholin-4-yl-ethyl]-amide', '(2S,3S)-2-Amino-3-methyl-N-(2-morpholinoethyl)pentanamide hydrochloride', '1214672-15-7', '(Rac)-LM11A-31 (dihydrochloride)', 'LM11A-31 Dihydrochloride', '2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide dihydrochloride', '2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide;dihydrochloride', '2-amino-3-methyl-N-[2-(morpholin-4-yl)ethyl]pentanamide dihydrochloride', '(2S,3S)-2-Amino-3-methyl-N-(2-morpholinoethyl)pentanamide Dihydrochloride', '(Rac)-LM11A-31 2HCl', '(Rac)-LM11A-31 dihydrochloride', 'MFCD28166485', 'HY-110155A', 'AS-16556', 'SY254127', 'CS-0109431', 'EN300-39596', 'LM11A-31 dihydrochloride, >=95% (HPLC)', 'Z1459454332', '2-amino-3-methyl-N-(2-morpholinoethyl)pentanamide dihydrochloride', '2-amino-3-methyl-N-[2-(morpholin-4-yl)ethyl]pentanamidedihydrochloride', 'CHEMBL4439582', '(Rac)-LM11A-31 (dihydrochloride)', '1214672-15-7']	243.194677	-0.1917999999999979	positive	mcebio	pluskal_mce_1D1_A12_id
CPCZNJSFVOOZOG-UHFFFAOYSA-N	CPCZNJSFVOOZOG	CCc1ccc(NC(=O)Nc2ccccc2)cc1	CCc1ccc(NC(=O)Nc2ccccc2)cc1	INH14	"['INH14', '1-(4-ethylphenyl)-3-phenylurea', '200134-22-1', ""n-(4-ethylphenyl)-n'-phenylurea"", '3-(4-ethylphenyl)-1-phenylurea', 'NSC164204', 'Cambridge id 7140470', 'SCHEMBL4112384', 'INH 14; INH-14', 'HMS1589O18', 'BCP31056', 'MFCD00158246', 's6714', 'AKOS002665704', 'NSC-164204', 'BS-15884', 'HY-114454', 'CS-0085646', 'D83153', 'SR-01000252570', 'SR-01000252570-1', 'Z44603885', 'STK946453', 'INH14', 'INH14', '200134-22-1']"	240.126263	3.077070000000001	both	mcebio	pluskal_mce_1D1_A12_id
FOYWMEJSRSBQGB-UHFFFAOYSA-N	FOYWMEJSRSBQGB	Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O	Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O	Dabuzalgron	['Dabuzalgron', '219311-44-1', 'n-[6-chloro-3-(4,5-dihydro-1h-imidazol-2-ylmethoxy)-2-methylphenyl]methanesulfonamide', 'N-(6-Chloro-3-((4,5-dihydro-1H-imidazol-2-yl)methoxy)-2-methylphenyl)methanesulfonamide', 'Dabuzalgron [INN]', 'Ro 115-1240', 'LGX4GZ74WO', 'Ro-115-1240', 'CHEMBL257978', '219311-44-1 (free base)', 'UNII-LGX4GZ74WO', 'dabuzalgronum', 'Dabuzalgron?', 'N-{6-chloro-3-[(4,5-dihydro-1H-imidazol-2-yl)methoxy]-2-methylphenyl}methanesulfonamide', 'N-(6-CHLORO-3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YLMETHOXY)-2-METHYLPHENYL)METHANESULFONAMIDE', 'GTPL3469', 'SCHEMBL5203336', 'DTXSID50176345', 'CHEBI:142452', 'EX-A4502', 'BDBM50377398', 'AKOS024257909', 'AS-74067', 'HY-117071', 'CS-0063649', 'NS00121374', 'R 450', 'Ro 115-1240Ro 115-1240', 'A911600', 'Q27076969', 'METHANESULFONAMIDE, N-(6-CHLORO-3-((4,5-DIHYDRO-1H-IMIDAZOL-2-YL)METHOXY)-2-METHYLPHENYL)-', 'Dabuzalgron', 'Dabuzalgron', '219311-44-1']	317.06009	0.50269	positive	mcebio	pluskal_mce_1D1_A12_id
IKUYEYLZXGGCRD-ORAYPTAESA-N	IKUYEYLZXGGCRD	Cc1c(-c2c(Cl)c(Cl)ccc2)nc(CO)c(N2CCC3(CC2)COC(C)C3N)n1	Cc1c(-c2c(Cl)c(Cl)ccc2)nc(CO)c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n1	RMC-4550	['RMC-4550', '2172651-73-7', '2Q6NVG4EXB', '(3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl)methanol', 'CHEMBL4752026', '[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol', '{3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol', '2-Pyrazinemethanol, 3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro(4.5)dec-8-yl)-6-(2,3-dichlorophenyl)-5-methyl-', '2-Pyrazinemethanol, 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]dec-8-yl]-6-(2,3-dichlorophenyl)-5-methyl-', 'UNII-2Q6NVG4EXB', 'SCHEMBL19785503', 'RMC-4550 (SHP2 Inhibitor)', 'AMY16974', 'EX-A3075', 'XLD65173', 'BDBM50546219', 'MFCD31746888', 'RMC-?4550', 's8718', 'ZB1559', 'AKOS037648879', 'AC-31540', 'BS-15923', 'HY-116009', 'CS-0063450', 'D70060', 'A929920', 'RMC-4550', 'RMC-4550', '2172651-73-7']	436.143281	2.7136700000000014	positive	mcebio	pluskal_mce_1D1_A12_id
JCKGSPAAPQRPBW-OAQYLSRUSA-N	JCKGSPAAPQRPBW	O=C(C(Cc1cc(C(F)(F)F)ccc1)NS(=O)(=O)c1cc2c(CNCC2)c(F)c1)N1CCCC1	O=C([C@@H](Cc1cc(C(F)(F)F)ccc1)NS(=O)(=O)c1cc2c(CNCC2)c(F)c1)N1CCCC1	PFI-2	['PFI-2', '1627676-59-8', '(R)-PFI-2', 'CHEMBL3414622', '8-fluoro-N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide', '8-Fluoro-N-{(2r)-1-Oxo-1-(Pyrrolidin-1-Yl)-3-[3-(Trifluoromethyl)phenyl]propan-2-Yl}-1,2,3,4-Tetrahydroisoquinoline-6-Sulfonamide', '6-Isoquinolinesulfonamide, 8-fluoro-1,2,3,4-tetrahydro-N-[(1R)-2-oxo-2-(1-pyrrolidinyl)-1-[[3-(trifluoromethyl)phenyl]methyl]ethyl]-', 'PFI 2', '1L8', 'PFI2', 'GTPL8235', 'SCHEMBL23683049', 'JCKGSPAAPQRPBW-OAQYLSRUSA-N', 'EX-A1603', 'BDBM50075073', 's7294', 'AKOS030526617', 'CCG-269682', 'CS-4177', 'NCGC00351479-01', 'AC-35943', 'HY-18627', 'A882801', 'Q27078107', '8-Fluoro-1,2,3,4-tetrahydro-N-[(1R)-2-oxo-2-(1-pyrrolidinyl)-1-[[3-(trifluoromethyl)phenyl]methyl]ethyl]-6-isoquinolinesulfonamide', 'A14216', '1627607-87-7', 'PFI-2 (hydrochloride)', 'PFI-2 hydrochloride', 'PFI-2 HCl', '(R)-8-fluoro-N-(1-oxo-1-(pyrrolidin-1-yl)-3-(3-(trifluoromethyl)phenyl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide hydrochloride', '(R)-PFI 2 hydrochloride', '8-fluoro-N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide;hydrochloride', '(1R)-1-[[3-(Trifluoromethyl)phenyl]methyl]-2-oxo-2-(1-pyrrolidinyl)ethyl]1,2,3,4-tetrahydro-6-isoquinolinesulfonamide hydrochloride', '1627607-88-8', '(R)-PFI-2 hydrochloride', '(R)PFI-2 HCl', '(S)-PFI-2 HCl', 'PFI-2 HCl (R)', 'CHEMBL4789678', 'CQC60788', 'EX-A1604', 'HY-18627A', 'AKOS024458403', 'PFI-2 HCl; (R)-PFI-2 hydrochloride', 'BS-50523', '(R)-PFI-2, >=97% (HPLC)', 'E76475', 'A900859', '(R)-8-fluoro-N-(1-oxo-1-(pyrrolidin-1-yl)-3-(3-(trifluoromethyl)phenyl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamidehydrochloride', 'PFI-2', 'PFI-2 (hydrochloride)', '1627607-87-7']	499.155276	2.675350000000001	both	mcebio	pluskal_mce_1D1_A12_id
NEGDTWQGGLJCTL-UHFFFAOYSA-N	NEGDTWQGGLJCTL	CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1	CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1	Buparvaquone	['Buparvaquone', '88426-33-9', 'Butalex', 'Buparvacuona', 'Buparvaquonum', 'BW-720C', '3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione', 'BW 720C', '2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone', '2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione', 'CHEMBL3182074', 'DTXSID4057849', '0354RT7LG4', 'MMV689480', '2-((4-(1,1-Dimethylethyl)cyclohexyl)methyl)-3-hydroxy-1,4-naphthalenedione', 'Buparvaquonum [Latin]', 'Buparvacuona [Spanish]', '2-((4-(tert-Butyl)cyclohexyl)methyl)-3-hydroxynaphthalene-1,4-dione', '1,4-Naphthalenedione, 2-((4-(1,1-dimethylethyl)cyclohexyl)methyl)-3-hydroxy-', 'Buparvaquone [INN:BAN]', 'BRN 5566006', 'Buparvaquona', 'UNII-0354RT7LG4', '1,4-Naphthalenedione, 2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy-', '2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione; Buparvaquone; Butalex', '2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthochinon', 'BUPARVAQUONE [MI]', 'BUPARVAQUONE [INN]', '(RS,RS,RS,RS)-2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone', 'SCHEMBL22978', 'BUPARVAQUONE [MART.]', 'CHEMBL292009', 'SCHEMBL9598809', 'DTXCID5031638', 'SCHEMBL11030015', 'SCHEMBL21863689', 'Buparvaquone, >=98% (HPLC)', 'EX-A977', 'BCP09338', 'Tox21_113753', 'BDBM50504365', 'MFCD01712789', 's4971', 'AKOS015899876', 'AKOS030524058', 'CCG-267769', 'CS-3254', 'NCGC00253624-01', 'AS-12853', 'Butalex;BW 720C;BW-720C;BW720C', 'HY-17581', 'PD086812', 'CAS-88426-33-9', 'FT-0663898', 'NS00039266', 'F17374', 'Buparvaquone, VETRANAL(TM), analytical standard', 'SR-05000022562', 'Q-200767', 'Q4998022', 'SR-05000022562-1', '2-[(4-tert-butylcyclohexyl)methyl]-3-hydroxynaphthalene-1,4-dione', '2-[[4alpha-(1,1-Dimethylethyl)cyclohexan-1alpha-yl]methyl]-3-hydroxy-1,4-naphthalenedione', '2-Hydroxy-3-[[(1alpha)-4beta-tert-butylcyclohexyl]methyl]-1,4-naphthoquinone', 'Buparvaquone', 'Buparvaquone', '88426-33-9']	326.188195	4.854280000000004	missing	mcebio	pluskal_mce_1D1_A12_id
JMPFSEBWVLAJKM-UHFFFAOYSA-N	JMPFSEBWVLAJKM	Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1c(O)c(I)cc(I)c1	Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1c(O)c(I)cc(I)c1	Closantel	"['Closantel', '57808-65-8', 'N-(5-chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide', 'R-31520', 'NSC-335306', 'R 31,520', 'CHEMBL12131', 'Benzamide, N-(5-chloro-4-((4-chlorophenyl)cyanomethyl)-2-methylphenyl)-2-hydroxy-3,5-diiodo-', 'MLS001332593', 'EUL532EI54', 'DTXSID6040662', 'CHEBI:77054', '57808-65-8 (free acid)', 'N-(5-Chloro-4-((4-chlorophenyl)cyanomethyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide', 'N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide', 'N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide', 'NCGC00166312-01', 'Closantel 100 microg/mL in Acetonitrile', 'SMR000857079', 'C22H14Cl2I2N2O2', 'Benzamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodo-', 'DTXCID4020662', 'Closantelum', 'Closantelum [INN-Latin]', 'CAS-57808-65-8', 'SR-05000001507', 'EINECS 260-967-1', 'NSC 335306', 'UNII-EUL532EI54', 'Closantel [USAN:INN:BAN]', 'CCRIS 9345', 'N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide; Closantel; Clozantin; NSC 335306; Seponver; Zycloz', 'R 31520', 'CLOSANTEL [INN]', 'CLOSANTEL [MI]', 'Closantel (USAN/INN)', 'CLOSANTEL [USAN]', 'CLOSANTEL [MART.]', ""5'-Chloro-alpha(sup 4)-(p-chlorophenyl)-alpha(sup 4)-cyano-3,5-diiodo-2',4'-salicyloxylidide"", 'cid_42574', 'MLS001332594', 'SCHEMBL116617', 'GLXC-26298', 'HMS2090A06', 'HMS2230O20', 'HMS3652O14', 'HMS3713O22', 'KUC107298N', 'Pharmakon1600-01504835', 'Tox21_112408', 'AC-277', 'BDBM50063753', 'MFCD00661151', 'NSC335306', 'NSC759819', 's4106', 'AKOS005448897', 'Tox21_112408_1', 'CCG-213322', 'CS-3975', 'KS-1255', 'NSC-759819', 'NCGC00166312-02', 'HY-17596', 'KSC-18-157-1', 'Closantel 1000 microg/mL in Acetonitrile', 'AM20060678', 'FT-0603196', 'NS00014203', 'SW198946-2', 'Closantel, PESTANAL(R), analytical standard', 'D03567', 'AB00918405_05', 'AB00918405_06', 'A831617', 'A928072', 'Q2560163', 'SR-05000001507-1', 'SR-05000001507-3', 'SR-05000001507-4', ""5'-Chloro-.alpha.4-(p-chlorophenyl)-.alpha.4-cyano-3,4'-salicyloxylidide"", ""(RS)-5'-CHLORO-4'-(4-CHLORO-.ALPHA.-CYANOBENZYL)-3,5-DIIODOSALICYL-O-TOLUIDIDE"", 'N-[5-Chloro-4-[(chlorophenyl)cyannomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide', 'N-(5-chloro-4-((2-chlorophenyl)(cyano)methyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide', 'N-(5-Chloro-4-[(R,S)-(4-chlorophenyl)cyanomethyl]-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide', 'N-[5-chloranyl-4-[(4-chlorophenyl)-cyano-methyl]-2-methyl-phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide', 'N-{5-Chloro-4-[(4-chloro-phenyl)-cyano-methyl]-2-methyl-phenyl}-2-hydroxy-3,5-diiodo-benzamide', 'Closantel base', 'STK378904', 'Closantel', 'Closantel', '57808-65-8']"	661.852179	6.062540000000003	negative	mcebio	pluskal_mce_1D1_A12_id
NPBCMXATLRCCLF-IRRLEISYSA-N	NPBCMXATLRCCLF	CCC1C(O)C2C(CC(O)C3(C)C(C(C)CC(C)C(=O)O)CCC23)C2(C)CCC(O)CC12	CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12	INT-777	['INT-777', '1199796-29-6', 'S-EMCA', 'UTD8BCW6B8', 'CHEMBL567640', '(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid', '6alpha-ethyl-23(S)-methyl-cholic acid', 'UNII-UTD8BCW6B8', '(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid', '6alpha-Ethyl-23(S)-methylcholic acid', 'INT 777', '6A-Ethyl-23(S)-methylcholic acid', 'SCHEMBL593390', 'GTPL7048', 'INT777', 'EX-A8335', 'ZXB79629', 'BDBM50300199', 'AKOS027384000', 'CS-3199', 'AC-31549', 'HY-15677', 'MS-28184', '6.ALPHA.-ETHYL-23(S)-METHYLCHOLIC ACID', 'Q27088779', '6alpha-ethyl-23(s)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid', 'Cholane-23-carboxylic acid, 6-ethyl-3,7,12-trihydroxy-,     (3alpha,5beta,6alpha,7alpha,12alpha,23S)-', 'FX0', 'INT-777', 'INT-777', '1199796-29-6']	450.334525	4.330800000000004	both	mcebio	pluskal_mce_1D1_A12_id
MAEIEVLCKWDQJH-UHFFFAOYSA-N	MAEIEVLCKWDQJH	CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1	CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1	bumetanide	['bumetanide', '28395-03-1', '3-(Butylamino)-4-phenoxy-5-sulfamoylbenzoic acid', 'Bumex', 'Burinex', 'Fordiuran', 'Lunetoron', 'Fontego', 'Segurex', 'Ro 10-6338', 'Bumetanida', 'Bumetanidum', 'Aquazone', 'Butinat', 'Cambiex', 'Diurama', 'Yurinex', 'Lixil-Leo', '3-(Aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid', 'Bumetanidum [INN-Latin]', 'PF 1593', 'Bumetanida [INN-Spanish]', 'Benzoic acid, 3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-', 'UNII-0Y2S3XUQ5H', 'EINECS 249-004-6', '0Y2S3XUQ5H', 'BRN 2185351', 'CHEBI:3213', 'Ro-10-6338', 'Bumetanide (Ro 10-6338)', 'DTXSID5022699', 'Bumethanide', 'BENZOIC ACID, 3-(BUTYLAMINO)-4-PHENOXY-5-SULFAMOYL-', '3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid', '3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid', 'Ro-106338', 'MLS000028457', 'DTXCID702699', 'Burine', '3-butylamino-4-phenoxy-5-sulfamoylbenzoic acid', 'S95008.', 'S-95008.', 'MFCD00078949', 'NSC 758145', 'Bumetanide [USAN:USP:INN:BAN:JAN]', 'NCGC00015149-02', 'SMR000058418', 'Lixil', 'CAS-28395-03-1', 'Ro 10-6338;PF 1593', 'Bumetanidum (INN-Latin)', 'Bumetanida (INN-Spanish)', 'BUMETANIDE (MART.)', 'BUMETANIDE [MART.]', 'BUMETANIDE (USP-RS)', 'BUMETANIDE [USP-RS]', 'BUMETANIDE (EP IMPURITY)', 'BUMETANIDE [EP IMPURITY]', '3-(BUTYLAMINO)-4-PHENOXY-5-SULFAMOYLBENZOIC ACID.', 'BUMETANIDE (EP MONOGRAPH)', 'BUMETANIDE [EP MONOGRAPH]', 'Bufenox', 'BUMETANIDE (USP MONOGRAPH)', 'BUMETANIDE [USP MONOGRAPH]', 'C17H20N2O5S', 'Bumetanide (USAN:USP:INN:BAN:JAN)', 'Bumex (TN)', 'SR-01000003062', 'Bumetanide?', 'Bumetanide in bulk', '82U', 'Prestwick_679', 'Spectrum_001317', 'Bumetanide, >=98%', 'BUMETANIDE [MI]', 'BUMETANIDE [INN]', 'BUMETANIDE [JAN]', 'Opera_ID_1734', 'Prestwick0_000276', 'Prestwick1_000276', 'Prestwick2_000276', 'Prestwick3_000276', 'Spectrum2_001050', 'Spectrum3_001481', 'Spectrum4_000030', 'Spectrum5_001212', 'BUMETANIDE [USAN]', 'Lopac-B-3023', 'BUMETANIDE [VANDF]', 'B 3023', 'cid_2471', 'BUMETANIDE [WHO-DD]', 'CHEMBL1072', 'Lopac0_000162', 'SCHEMBL27525', 'BSPBio_000152', 'BSPBio_001508', 'BSPBio_003061', 'KBioGR_000228', 'KBioGR_000439', 'KBioSS_000228', 'KBioSS_001797', '3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid', 'MLS001148265', 'DivK1c_000034', 'SPECTRUM1502004', 'SPBio_000980', 'SPBio_002371', 'BPBio1_000168', 'Bumetanide (JP17/USP/INN)', 'GTPL4837', 'BUMETANIDE [ORANGE BOOK]', 'BDBM25903', 'HMS500B16', 'KBio1_000034', 'KBio2_000228', 'KBio2_001797', 'KBio2_002796', 'KBio2_004365', 'KBio2_005364', 'KBio2_006933', 'KBio3_000455', 'KBio3_000456', 'KBio3_002561', 'C03CA02', 'NINDS_000034', '3-(aminosulfonyl)-5-(butylamino)-4-(phenyloxy)benzoic acid', 'Bio1_000421', 'Bio1_000910', 'Bio1_001399', 'Bio2_000228', 'Bio2_000708', 'HMS1361L10', 'HMS1568H14', 'HMS1791L10', 'HMS1921B20', 'HMS1989L10', 'HMS2089P13', 'HMS2092N03', 'HMS2095H14', 'HMS2230P15', 'HMS3259O08', 'HMS3260B05', 'HMS3374E02', 'HMS3402L10', 'HMS3654B13', 'HMS3712H14', 'HMS3873C13', 'Pharmakon1600-01502004', 'BCP28485', 'Tox21_110088', 'Tox21_500162', 'CCG-40125', 'NSC758145', 's1287', 'AKOS015896600', 'Tox21_110088_1', 'AC-8115', 'CS-1821', 'DB00887', 'KS-5211', 'LP00162', 'NC00550', 'NSC-758145', 'SDCCGSBI-0050150.P004', 'IDI1_000034', 'IDI1_033978', 'SMP1_000049', 'NCGC00015149-01', 'NCGC00015149-03', 'NCGC00015149-04', 'NCGC00015149-05', 'NCGC00015149-06', 'NCGC00015149-07', 'NCGC00015149-08', 'NCGC00015149-09', 'NCGC00015149-10', 'NCGC00015149-11', 'NCGC00015149-12', 'NCGC00015149-13', 'NCGC00015149-15', 'NCGC00015149-16', 'NCGC00015149-26', 'NCGC00022072-03', 'NCGC00022072-04', 'NCGC00022072-05', 'NCGC00022072-06', 'NCGC00022072-07', 'NCGC00022072-08', 'NCGC00260847-01', 'HY-17468', 'SBI-0050150.P003', 'AB00052253', 'EU-0100162', 'NS00009049', 'SW196834-3', 'D00247', 'EN300-122330', '3-butylamino-4-phenoxy-5-sulphamyl-benzoic acid', 'AB00052253-15', 'AB00052253-16', 'AB00052253_17', 'AB00052253_18', '3-n-butylamino-4-phenoxy-5-sulfamyl-benzoic acid', '3-n-butylamino-4-phenoxy-5-sulphamyl-benzoic acid', 'A819434', 'Q275926', 'J-017055', 'SR-01000003062-2', 'SR-01000003062-4', 'SR-01000003062-7', 'BRD-K38197229-001-06-7', 'BRD-K38197229-001-17-4', '3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-benzoic acid', 'Z1541758727', 'Bumetanide, British Pharmacopoeia (BP) Reference Standard', 'Bumetanide, European Pharmacopoeia (EP) Reference Standard', 'Bumetanide, United States Pharmacopeia (USP) Reference Standard', 'Ro 10-6338; PF 1593 pound>>Ro-10-6338; PF1593 pound>>Ro10-6338; PF-1593', 'Bumetanide; 3-(Butylamino)-4-phenoxy-5-sulfamoylbenzoic acid; Benzoic acid, 3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-; Benzoic acid, 3-(butylamino)-4-phenoxy-5-sulfamoyl- (8CI); 3-(Aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid; 3-(Butylamino)-4-ph', 'Ro 10-6338; PF 1593', 'bumetanide', 'Bumetanide', '28395-03-1']	364.109293	1.56835	both	mcebio	pluskal_mce_1D1_A13_id
DZTGIRNXWSZBIM-UHFFFAOYSA-N	DZTGIRNXWSZBIM	Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O	Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O	MS436	"['MS436', '1395084-25-9', 'MS-436', 'MS 436', 'CHEMBL3086883', '(E)-4-[2-(2-Amino-4-hydroxy-5-methylphenyl)diazenyl]-N-2-pyridinylbenzenesulfonamide', '4-[(E)-(2-Amino-4-Hydroxy-5-Methylphenyl)diazenyl]-N-(Pyridin-2-Yl)benzenesulfonamide', 'C18H17N5O3S', 'GTPL7509', 'SCHEMBL15496578', 'SCHEMBL18263639', 'SCHEMBL18263641', 'SCHEMBL18398866', 'EX-A691', 'BCP09947', 'VFC08425', 'BDBM50443232', 'FD5026', 'HB1450', 's7305', 'AKOS024458527', 'AKOS026750236', 'AKOS032947339', 'CCG-268440', 'CS-1729', 'NCGC00356068-01', 'AC-35936', 'AS-55826', 'BP-23376', 'HY-13959', 'PD055861', 'PD087122', 'FT-0700449', 'J-007286', 'Q27087804', '(E)-4-((2-Amino-4-hydroxy-5-methylphenyl)diazenyl)-N-(pyridin-2-yl)benzenesulfonamide', '4-[(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide', 'Benzenesulfonamide, 4-[(1E)-2-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-2-pyridinyl-', '4-[2-(2-amino-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-pyridin-2-ylbenzenesulfonamide', 'NUD', '4-[(1E)-2-(2-Amino-4-hydroxy-5-methylphenyl)diazenyl]-N-2-pyridinylbenzenesulfonamide', '4-[(2Z)-2-(2-amino-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-pyridin-2-ylbenzenesulfonamide', 'DA-45386', 'J3.592.168K', ""N-(2-Pyridyl)-2'-amino-4'-hydroxy-5'-methylazobenzene-4-sulfonamide"", 'MS436', 'MS436', '1395084-25-9']"	383.10521	1.7464499999999998	both	mcebio	pluskal_mce_1D1_A13_id
VFPYGNNOSJWBHF-UHFFFAOYSA-N	VFPYGNNOSJWBHF	CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	SH-4-54	['SH-4-54', '1456632-40-8', '4-(N-(4-cyclohexylbenzyl)-2-((2,3,4,5,6-pentafluoro-N-methylphenyl)sulfonamido)acetamido)benzoic acid', 'CHEMBL3108909', 'benzoic acid, 4-[[(4-cyclohexylphenyl)methyl][2-[methyl[(2,3,4,5,6-pentafluorophenyl)sulfonyl]amino]acetyl]amino]-', '4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl-2,3,4,5,6-pentafluorobenzenesulfonamido)acetamido}benzoic acid', 'C29H27F5N2O5S', 'SCHEMBL16767526', 'HMS3653M14', 'HMS3747I13', 'BCP28211', 'EX-A1107', 'BDBM50446146', 'MFCD28143917', 'NSC781129', 's7337', 'AKOS030526555', 'CCG-270227', 'CS-4597', 'NSC-781129', 'SB19415', 'NCGC00386350-01', 'AC-32983', 'AS-75005', 'HY-16975', 'SW220038-1', 'EN300-160527', 'A906440', 'Z1723492274', 'SH 4-54; SH4-54; SH-454; SH 454; SH454', '4-[(4-Cyclohexylbenzyl){N-methyl-N-[(pentafluorophenyl)sulfonyl]glycyl}amino]benzoic acid', '4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid', '4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl2,3,4,5,6-pentafluorobenzenesulfonamido)acetamido}benzoic acid', 'A14249', '4-[[(4-Cyclohexylphenyl)methyl][2-[methyl[(2,3,4,5,6-pentafluorophenyl)sulfonyl]amino]acetyl]amino]benzoic Acid', 'SH-4-54', 'SH-4-54', '1456632-40-8']	610.156084	5.329150000000005	both	mcebio	pluskal_mce_1D1_A13_id
JFIWEPHGRUDAJN-DYUFWOLASA-N	JFIWEPHGRUDAJN	C#CC1(O)C(CO)OC(n2ccc(N)nc2=O)C1O	C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	ethynylcytidine	"['ethynylcytidine', '180300-43-0', ""3'-C-Ethynylcytidine"", 'ECyd', 'TAS-106', ""cytidine, 3'-c-ethynyl-"", 'TAS 106', 'Y3O05I09ZK', '1-(3-C-Ethynyl-beta-D-ribo-pentofuranosyl)cytosine', '4-Amino-1-((2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '4-Amino-1-((2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)pyrimidin-2-one', '2(1H)-Pyrimidinone, 4-amino-1-(3-C-ethynyl-.beta.-D-ribofuranosyl)-', ""3'-ethynylcytidine"", 'UNII-Y3O05I09ZK', 'NSC722662', ""ECyD;TAS-106;3'-C-Ethynylcytidine"", '4-amino-1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'SCHEMBL543763', 'CHEMBL573352', 'TAS 106 [WHO-DD]', 'DTXSID30939319', 'JFIWEPHGRUDAJN-DYUFWOLASA-N', 'ECyD;TAS-106;3-C-Ethynylcytidine', 'MFCD00942308', 'AKOS025290187', 'DB06656', 'AS-35187', 'HY-16200', 'CS-0006185', 'NS00069264', 'A881126', 'Q27294224', '1-(3-C-ETHYNYL-.BETA.-D-RIBO-PENTOFURANOSYL)CYTOSINE', '1-(3-C-Ethynylpentofuranosyl)-4-imino-1,4-dihydropyrimidin-2-ol', '4-amino-1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', ""SB-596168; TAS-106; ECyd; 1-(3-C-Ethynyl-beta-D-ribofuranosyl)cytosine; 3'-C-ethynylcytidine;4-amino-1-((2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one"", ""ECyD; TAS-106; 3'-C-Ethynylcytidine"", 'ethynylcytidine', 'Ethynylcytidine', '180300-43-0']"	267.085521	-2.040319999999999	positive	mcebio	pluskal_mce_1D1_A13_id
HRJWTAWVFDCTGO-UHFFFAOYSA-N	HRJWTAWVFDCTGO	O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3	O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3	LY2090314	['LY2090314', '603288-22-8', 'LY-2090314', 'Kinome_3681', 'LY 2090314', '3-(9-Fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl)-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione', 'CHEMBL362558', '822M3GYM67', 'UNII-822M3GYM67', 'SCHEMBL633455', 'GTPL7958', 'DTXSID90209085', 'CHEBI:167661', 'HMS3673E17', 'HMS3747E07', 'BCP07855', 'EX-A2214', 'BDBM50150699', 'MFCD20526532', 'NSC772198', 'NSC801005', 's7063', 'AKOS026750195', 'AKOS032950045', 'CCG-269790', 'CS-1633', 'DB11913', 'NSC-772198', 'NSC-801005', 'SB16558', 'LY 2090314 [WHO-DD]', 'NCGC00378942-02', 'NCGC00378942-05', 'AC-32724', 'AS-56097', 'HY-16294', 'FT-0698670', 'NS00069302', 'LY2090314, >=98% (HPLC)', 'A868999', 'Q27082598', '1H-PYRROLE-2,5-DIONE, 3-(9-FLUORO-1,2,3,4-TETRAHYDRO-2-(1-PIPERIDINYLCARBONYL)PYRROLO(3,2,1-JK)(1,4)BENZODIAZEPIN-7-YL)-4-IMIDAZO(1,2-A)PYRIDIN-3-YL-', '3-(9-fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl)-4-(H-imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione', '3-[6-Fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione', '3-[9-fluoro-1,2,3,4-tetrahydro-2-(1-piperidinylcarbonyl)pyrrolo[3,2,1-jk][1,4]benzodiazepin-7-yl]-4-imidazo[1,2-a]pyridin-3-yl-1H-pyrrole-2,5-dione', '3-[9-fluoro-2-(piperidin-1-ylcarbonyl)-1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indol-7-yl]-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione', '3-[9-Fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl]-4-imidazo[1,2-a]pyridin-3-yl-pyrrole-2,5-dione', 'PYRROLO(3,2,1-JK)(1,4)BENZODIAZEPINE, 7-(2,5-DIHYDRO-4-IMIDAZO(1,2-A)PYRIDIN-3-YL-2,5-DIOXO-1H-PYRROL-3-YL)-9-FLUORO-1,2,3,4-TETRAHYDRO-2-(1-PIPERIDINYLCARBONYL)-', '2-(Imidazo[1,2-a]pyridine-3-yl)-3-[2-(piperidinocarbonyl)-9-fluoro-1,2,3,4-tetrahydropyrrolo[3,2,1-jk][1,4]benzodiazepine-7-yl]maleimide', 'LY2090314', 'LY2090314', '603288-22-8']	512.197217	2.6100400000000006	both	mcebio	pluskal_mce_1D1_A13_id
PUYVJBBSBPUKBT-AWEZNQCLSA-N	PUYVJBBSBPUKBT	Cc1ccccc1-n1c(C(C)Nc2c3[nH]cnc3nc(N)n2)nc2cccc(C)c2c1=O	Cc1ccccc1-n1c([C@H](C)Nc2c3[nH]cnc3nc(N)n2)nc2cccc(C)c2c1=O	CAL-130	['CAL-130', '1431697-74-3', '2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one', 'SCHEMBL17238765', 'DTXSID101118635', 'HY-16122A', 'AKOS040732697', 'CS-1219', 'NCGC00378554-01', '(s)-2-(1-((2-amino-9h-purin-6-yl)amino)ethyl)-5-methyl-3-(o-tolyl)quinazolin-4(3h)-one', '2-[(1S)-1-[(2-Amino-9H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone', '1431697-78-7', 'CAL-130 (Hydrochloride)', 'CAL-130 Hydrochloride', '2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride', '(S)-2-(1-((2-amino-9H-purin-6-yl)amino)ethyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one hydrochloride', 'CAL-130Hydrochloride', 'HY-16122B', 'CS-1300', 'MS-28516', 'A908284', 'CAL-130', 'CAL-130 (Hydrochloride)', '1431697-78-7']	426.191657	2.35183	both	mcebio	pluskal_mce_1D1_A13_id
STJKZARVVAISJM-UHFFFAOYSA-N	STJKZARVVAISJM	COc1ccc(S(=O)(=O)Nc2c(C)ccc(-c3csc(C#N)c3)c2)cc1	COc1ccc(S(=O)(=O)Nc2c(C)ccc(-c3csc(C#N)c3)c2)cc1	EL-102	['EL-102', '1233948-61-2', 'EL102', 'N-[5-(5-cyanothiophen-3-yl)-2-methylphenyl]-4-methoxybenzenesulfonamide', 'N-(5-(5-cyanothiophen-3-yl)-2-methylphenyl)-4-methoxybenzenesulfonamide', 'SCHEMBL12966384', 'AKOS030526338', 'CS-5641', 'SB17224', 'HY-16187', 'MS-26331', 'F85397', 'A857538', 'N-[5-(5-Cyano-thiophen-3-yl)-2-methyl-phenyl]-4-methoxy-benzenesulfonamide', 'EL-102', 'EL-102', '1233948-61-2']	384.060234	2.9641300000000017	negative	mcebio	pluskal_mce_1D1_A13_id
UJNSFDHVIBGEJZ-CMRIBGNTSA-N	UJNSFDHVIBGEJZ	CC1=CCCC2(C)OC2C2OC(=O)C(CN(C)C)C2CC1	C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC1	DMAPT	['DMAPT', '870677-05-7', 'Dimethylamino Parthenolide', '(S)-DMAPT', 'UNII-U41S5CG0SG', 'U41S5CG0SG', 'LC-1', 'NSC-734325', 'Dimethylaminoparthenolide', '(1S,2R,4R,7Z,11S,12S)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one', '(1aR,4E,7aS,8S,10aS,10bR)-8-((Dimethylamino)methyl)-2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyloxireno(9,10)cyclodeca(1,2-b)furan-9(1ah)-one', 'Oxireno(9,10)cyclodeca(1,2-b)furan-9(1ah)-one, 8-((dimethylamino)methyl)-2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-, (1aR,4E,7aS,8S,10aS,10bR)-', 'SCHEMBL25757831', 'HY-16172A', 'AT33741', 'BD162719', 'HY-16172', 'MS-24203', 'CS-0006176', 'CS-0783959', '(1S,2R,4R,7Z,11S,12S)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0?,?]tetradec-7-en-13-one', 'DMAPT', 'DMAPT', '870677-05-7']	293.199094	2.3836000000000004	positive	mcebio	pluskal_mce_1D1_A13_id
LVPYVYFMCKYFCZ-UHFFFAOYSA-N	LVPYVYFMCKYFCZ	CCCc1c2cc(C)c(Cc3ccccc3)cc2c(C(=O)O)c(O)c1O	CCCc1c2cc(C)c(Cc3ccccc3)cc2c(C(=O)O)c(O)c1O	FX-11	['FX-11', '213971-34-7', 'LDHA Inhibitor FX11', 'FX11', '7-benzyl-2,3-dihydroxy-6-methyl-4-propyl-naphthalene-1-carboxylic Acid', 'CHEMBL126519', '7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid', '2,3-Dihydroxy-6-methyl-7-(phenylmethyl)-4-propyl-1-naphthalenecarboxylic Acid', 'LDHA Inhibitor, 3', 'SCHEMBL233361', 'FX 11', 'BDBM50066974', 'FX-11?', '3-dihydroxy-6-methyl-7-(phenylmethyl)-4-propylnaphthalene-1-carboxylic acid', 'AKOS040741776', 'NCGC00249596-01', 'HY-16214', 'MS-25412', 'CS-0006190', '7-benzyl-2, 3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid', '2,3-Dihydroxy-4-propyl-6-methyl-7-benzylnaphthalene-1-carboxylic acid', 'FX-11', 'FX-11', '213971-34-7']	350.151809	3.1741300000000026	missing	mcebio	pluskal_mce_1D1_A13_id
NRJKIOCCERLIDG-GOSISDBHSA-N	NRJKIOCCERLIDG	COc1c(Nc2nn3cc(-c4ccc(NC(=O)C(C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1	COc1c(Nc2nn3cc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)ccc3n2)ccc(S(C)(=O)=O)c1	Empesertib	['Empesertib', '1443763-60-7', 'Mps1-IN-5', 'BAY 1161909', 'BAY-1161909', 'BAY1161909', 'Empesertib [INN]', 'Empesertib [WHO-DD]', '(2R)-2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide', '(-)-BAY-1161909', '02Y3Z2756M', '(2R)-2-(4-Fluorophenyl)-N-(4-(2-((2-methoxy-4-(methylsulfonyl)phenyl)amino)(1,2,4)triazolo(1,5-a)pyridin-6-yl)phenyl)propanamide', '(2R)-2-(4-Fluorophenyl)-N-(4-(2-((4-(methanesulfonyl)-2-methoxyphenyl)amino)(1,2,4)triazolo(1,5-a)pyridin-6-yl)phenyl)propanamide', '(2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(methylsulfonyl)phenyl]amino}[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanamide', 'Empesertib [INN:WHO-DD]', 'GTPL9427', 'CHEMBL4303241', 'SCHEMBL15036597', 'UNII-02Y3Z2756M', 'NRJKIOCCERLIDG-GOSISDBHSA-N', 'BDBM329334', 'BCP23811', 'EX-A3543', 'BAY1161909;Mps1-IN-5', 'NSC787025', 'AKOS028109757', 'CS-4887', 'NSC-787025', 'US9663510, Example 01.01', 'NCGC00488781-01', 'AC-36445', 'AS-82506', 'BB177693', 'Benzeneacetamide, 4-fluoro-N-[4-[2-[[2-methoxy-4-(methylsulfonyl)phenyl]amino][1,2,4]triazolo[1,5-a]', 'HY-12858', 'D83662', 'A908652', 'BAY1161909; BAY-1161909; BAY 1161909;Mps1-IN-5', '(.ALPHA.R)-4-FLUORO-N-(4-(2-((2-METHOXY-4-(METHYLSULFONYL)PHENYL)AMINO)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL)PHENYL)-.ALPHA.-METHYLBENZENEACETAMIDE', '(2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(methylsulfonyl)phenyl]-amino}[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]propanamide', '(2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(methylsulfonyl)phenyl]amino}[1,2,4]triazolo[1,5-alpha]pyridin-6-yl)phenyl]propanamide', '(alphaR)-4-Fluoro-N-(4-(2-((2-methoxy-4-(methylsulfonyl)phenyl)amino)(1,2,4)triazolo(1,5-a)pyridin-6-yl)phenyl)-alpha-methylbenzeneacetamide', '(R)-2-(4-fluorophenyl)-N-(4-(2-((2-methoxy-4-(methylsulfonyl)phenyl)amino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl)propanamide', '1443764-31-5', 'BENZENEACETAMIDE, 4-FLUORO-N-(4-(2-((2-METHOXY-4-(METHYLSULFONYL)PHENYL)AMINO)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL)PHENYL)-.ALPHA.-METHYL-, (.ALPHA.R)-', 'Benzeneacetamide, 4-fluoro-N-(4-(2-((2-methoxy-4-(methylsulfonyl)phenyl)amino)(1,2,4)triazolo(1,5-a)pyridin-6-yl)phenyl)-alpha-methyl-, (alphaR)-', 'Benzeneacetamide, 4-fluoro-N-[4-[2-[[2-methoxy-4-(methylsulfonyl)phenyl]amino][1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-?-methyl-, (?R)-', 'Empesertib', 'Empesertib', '1443763-60-7']	559.168954	3.072110000000001	both	mcebio	pluskal_mce_1D1_A14_id
NUUSUAWULNXMGF-UHFFFAOYSA-N	NUUSUAWULNXMGF	O=C(Nc1cc(Cl)c(Cl)cc1)Nc1cc2c(cc1)nns2	O=C(Nc1cc(Cl)c(Cl)cc1)Nc1cc2c(cc1)nns2	BTdCPU	['BTdCPU', '1257423-87-2', '1-(Benzo[d][1,2,3]thiadiazol-6-yl)-3-(3,4-dichlorophenyl)urea', 'CHEMBL4740348', '1-(1,2,3-benzothiadiazol-6-yl)-3-(3,4-dichlorophenyl)urea', 'C13H8Cl2N4OS', 'SCHEMBL4555048', 'BCP31242', 'EX-A3162', 'BDBM50549630', 'MFCD32004476', 'ZB1605', 'AKOS037648603', 'AC-36341', 'BS-14828', 'eIF2?GTP?tRNAiMetTernaryCompInhib,BTdCPU', 'HY-118266', 'CS-0065564', 'D81244', '1-(1,2,3-Benzothiadiazole-6-yl)-3-(3,4-dichlorophenyl)urea', 'BTdCPU', 'BTdCPU', '1257423-87-2']	337.979587	3.452460000000001	negative	mcebio	pluskal_mce_1D1_A14_id
AFLFKFHDSCQHOL-IZZDOVSWSA-N	AFLFKFHDSCQHOL	CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1	CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1	Elafibranor	['Elafibranor', '923978-27-2', 'GFT505', 'GFT-505', '824932-88-9', 'Elafibranor [INN]', 'Elafibranor [USAN]', 'GFT 505', '2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid', '2J3H5C81A5', 'Elafibranor (USAN)', '(E)-2-(2,6-dimethyl-4-(3-(4-(methylthio)phenyl)-3-oxoprop-1-en-1-yl)phenoxy)-2-methylpropanoic acid', '2-{2,6-dimethyl-4-[(1E)-3-[4-(methylsulfanyl)phenyl]-3-oxoprop-1-en-1-yl]phenoxy}-2-methylpropanoic acid', '2-(2,6-Dimethyl-4-(3-(4-(methylthio)phenyl)-3-oxoprop-1-en-1-yl)phenoxy)-2-methylpropanoic acid', '2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid', 'Propanoic acid, 2-(2,6-dimethyl-4-(3-(4-(methylthio)phenyl)-3-oxo-1-propen-1-yl)phenoxy)-2-methyl-', 'Elafibranor (GFT505)', 'UNII-2J3H5C81A5', 'Elafibranor(GFT505)', 'GFT-505;Elafibranor', 'Elafibranor(GFT505)?', 'SureCN815512', 'ELAFIBRANOR [WHO-DD]', 'SCHEMBL815512', 'CHEMBL3707395', 'SCHEMBL16552997', 'GTPL11135', 'EX-A757', 'DTXSID601045330', 'BCP19067', 'ZHB93288', 'BDBM50502541', 'MFCD27987940', 's3720', 'AKOS027325486', 'CCG-268462', 'CS-5522', 'DB05187', '(E)-2-(2,6-dimethyl-4-(3-(4-(methylthio)phenyl)-3-oxoprop-1-enyl)phenoxy)-2-methylpropanoic acid', 'AC-31455', 'AC-35189', 'AS-57112', 'BE163306', 'HY-16737', 'Propanoic acid, 2-[2,6-dimethyl-4-[(1E)-3-[4-(methylthio)phenyl]-3-oxo-1-propen-1-yl]phenoxy]-2-methyl-', 'TS-09870', 'NS00073370', 'D11208', 'A856857', 'J-690356', 'Q15409440', '2-(2,6-Dimethyl-4-(3-(4-(methylsulfanyl)phenyl)-3-oxoprop- 1-en-1-yl)phenoxy)-2-methylpropanoic acid', '2-(2,6-Dimethyl-4-(3-(4-(methylthio)phenyl)-3-oxoprop-1-en-1-yl)phenoxy)-2-methylpropanoicacid', '2-[2,6-dimethyl-4-[(1E)-3-[4-(methylthio)phenyl]-3-oxo-1-propen-1-yl]phenoxy]-2-methylpropanoic acid', 'Muo', 'PROPANOIC ACID, 2-(2,6-DIMETHYL-4-((1E)-3-(4-(METHYLTHIO)PHENYL)-3-OXO-1-PROPEN-1-YL)PHENOXY)-', 'Elafibranor', 'Elafibranor', '923978-27-2']	384.13953	4.374180000000004	both	mcebio	pluskal_mce_1D1_A14_id
UYBRROMMFMPJAN-UHFFFAOYSA-N	UYBRROMMFMPJAN	CCOC(=O)Nc1cc(-c2cc(NS(C)(=O)=O)c(C)cc2)nn2c(C)nnc12	CCOC(=O)Nc1cc(-c2cc(NS(C)(=O)=O)c(C)cc2)nn2c(C)nnc12	Bromosporine	['Bromosporine', '1619994-69-2', 'ethyl (3-methyl-6-(4-methyl-3-(methylsulfonamido)phenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate', 'CHEMBL3133807', 'Carbamic acid, N-[3-methyl-6-[4-methyl-3-[(methylsulfonyl)amino]phenyl]-1,2,4-triazolo[4,3-b]pyridazin-8-yl]-, ethyl ester', 'ethyl N-[6-(3-methanesulfonamido-4-methylphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate', 'ethyl N-[6-[3-(methanesulfonamido)-4-methylphenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate', 'Bromosporine?', 'GTPL8234', 'SCHEMBL17359131', 'Bromosporine, >=98% (HPLC)', 'HMS3653C21', 'BDBM50504160', 'MFCD26142669', 'NSC768126', 's7233', 'AKOS024458332', 'CCG-268692', 'CS-3240', 'NSC-768126', 'NCGC00351471-11', 'AS-75091', 'BB170570', 'BP-25350', 'HY-15815', 'SW219727-1', 'C73098', 'A904240', 'Q27075529', 'ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate', 'N-[(6-3-Methanesulfonamido-4-methylphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate', 'Bioomosporine', 'J3.656.836D', 'Bromosporine', 'Bromosporine', '1619994-69-2']	404.126674	0.8831699999999996	both	mcebio	pluskal_mce_1D1_A14_id
KYPPJHVEENIEGO-UHFFFAOYSA-N	KYPPJHVEENIEGO	FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1	FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1	Antitumor Compound 1	['Antitumor Compound 1', 'Antitumor agent-3', '420126-30-3', 'VC-6303', 'PTC-691', '[4-(2-Trifluoromethyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-yl]-(4-trifluoromethyl-phenyl)-amine', 'PTC691', 'PTC 691', 'NSC782006', 'AKOS030260535', 'CS-3188', 'NSC-782006', 'NCGC00390655-01', 'HY-15961', 'MS-27573', 'C15779', '4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine', 'Antitumor Compound 1', 'Antitumor agent-3', '420126-30-3']	428.053037	4.774130000000002	both	mcebio	pluskal_mce_1D1_A14_id
LNDDRUPAICPXIN-GOSISDBHSA-N	LNDDRUPAICPXIN	Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1	Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1	1228690-36-5	"['1228690-36-5', 'AM095 free acid', 'AM095 (free acid)', 'AM-095', 'AM-095 free acid', 'AM 095', '2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid', 'CHEMBL2182052', ""(r)-2-(4'-(3-methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)acetic acid"", ""[1,1'-Biphenyl]-4-acetic acid, 4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl]-"", 'LNDDRUPAICPXIN-GOSISDBHSA-N', 'AM 095 (parent compound)', 'GTPL6988', 'SCHEMBL2288084', 'DTXSID10673108', 'BCP09983', 'EX-A1955', 'BDBM50398127', 'AKOS030525392', 'CS-1129', 'NCGC00378906-02', ""[1,1'-Biphenyl]-4acetic acid,4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl]-"", 'AC-35875', 'BS-14726', 'HY-16040', 'S6633', 'Q27074421', 'Z3247511112', ""(R)-2-(4'-(3-methyl-4-((1-phenylethoxy)carbonylamino)isoxazol-5-yl)biphenyl-4-yl)acetic acid"", ""{4'-[3-Methyl-4-((R)-1-phenyl-ethoxycarbonylamino)-isoxazol-5-yl]-biphenyl-4-yl}-acetic acid"", ""{4'-[3-Methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl][1,1'-biphenyl]-4-yl}acetic acid"", '2-(4-{4-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl]phenyl}phenyl)acetic acid', 'AM-095 free base', 'A14180', '1228690-36-5', 'AM095 (free acid)', '1228690-36-5']"	456.168522	4.949040000000004	both	mcebio	pluskal_mce_1D1_A14_id
XNLTWMQBJFWQOU-UHFFFAOYSA-N	XNLTWMQBJFWQOU	COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1	COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1	P7C3-A20	['P7C3-A20', '1235481-90-9', 'N-(3-(3,6-dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-3-methoxyaniline', 'CHEMBL2442625', 'N-[3-(3,6-dibromo-9H-carbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline', '1235481-90-9 (free base)', 'N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline', '9H-Carbazole-9-propanamine, 3,6-dibromo-beta-fluoro-N-(3-methoxyphenyl)-', 'P7C3A20', 'C22H19Br2FN2O', 'SCHEMBL409626', 'SCHEMBL10287450', 'EX-A373', 'XNLTWMQBJFWQOU-UHFFFAOYSA-N', 'BCP09421', 'BDBM50012190', 'MFCD28023591', 'AKOS026750479', 'CS-5758', 'NCGC00390267-02', 'AC-35878', 'AS-72496', 'HY-15978', 'FT-0700433', 'A857029', 'J-690092', 'B0084-462293', '3,6-Dibromo-beta-fluoro-N-(3-methoxyphenyl)-9H-carbazole-9-propanamine', 'DA-46888', 'P7C3-A20', 'P7C3-A20', '1235481-90-9']	503.984816	5.078440000000003	positive	mcebio	pluskal_mce_1D1_A14_id
TVNBASWNLOIQML-IZZDOVSWSA-N	TVNBASWNLOIQML	O=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	Sal003	['Sal003', '1164470-53-4', 'Sal 003', '(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide', 'SMR000184519', 'MLS000573670', '2-Propenamide, 3-phenyl-N-[2,2,2-trichloro-1-[[[(4-chlorophenyl)amino]thioxomethyl]amino]ethyl]-, (2E)-', '3-PHENYL-N-(2,2,2-TRICHLORO-1-((((4-CHLOROPHENYL)AMINO)CARBONOTHIOYL)AMINO)ETHYL)ACRYLAMIDE', '3--Phenyl-N-(2,2,2-trichloro-1-((((4-chlorophenyl)amino)carbonothioyl)amino)ethyl)acrylamide', 'N-(2,2,2-trichloro-1-(3-(4-chlorophenyl)thioureido)ethyl)cinnamamide', '3-phenyl-N-[2,2,2-trichloro-1-({[(4-chlorophenyl)amino]carbonothioyl}amino)ethyl]acrylamide', '(E)-1-(4-chlorophenyl)-3-(1,1,1-trichloro-4-oxo-6-phenylhex-5-en-2-yl)thiourea', '301359-91-1', 'CHEMBL1340458', 'SCHEMBL17748150', 'BDBM57469', 'cid_5717737', 'HMS2374J18', 'HMS3414E09', 'HMS3678E09', 'HMS3886L15', 'BCP08928', 'eIF-2alpha Inhibitor II, Sal003', 'EX-A2152', 'MFCD00361095', 's7437', 'AKOS002338493', 'AKOS016336084', 'CCG-269375', 'CS-4190', 'eIF-2(c) paragraph sign Inhibitor II', 'Sal003, >=98% (HPLC)', '(2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(4-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide', '(2E)-3-Phenyl-N-[2,2,2-trichloro-1-[[[(4-chlorophenyl)amino]thioxomethyl]amino]ethyl]-2-propenamide', 'AC-35950', 'BS-14375', 'HY-15969', 'C71536', 'J-003440', '(E)-N-(2,2,2-Trichloro-1-(3-(4-chlorophenyl)thioureido)ethyl)cinnamamide', '(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)thiocarbamoylamino]ethyl]acrylamide', '(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(4-chloroanilino)-sulfanylidenemethyl]amino]ethyl]-2-propenamide', '(E)-3-phenyl-N-[2,2,2-tris(chloranyl)-1-[(4-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide', 'STL253109', 'Sal003', 'Sal003', '1164470-53-4']	460.968994	4.716980000000002	both	mcebio	pluskal_mce_1D1_A14_id
RYQOILLJDKPETL-UHFFFAOYSA-N	RYQOILLJDKPETL	CCCCCCOC(=O)CCC(=O)CN	CCCCCCOC(=O)CCC(=O)CN	Hexaminolevulinate	['Hexaminolevulinate', 'Hexyl 5-amino-4-oxopentanoate', '5-Aminolevulinic acid hexyl ester', '140898-97-1', 'Hexyl 5-aminolevulinate', 'Aminolevulinic acid hexyl ester', 'UNII-G7H20TKI67', 'Pentanoic acid, 5-amino-4-oxo-, hexyl ester', 'G7H20TKI67', '5-Amino-4-oxopentanoic acid hexyl ester', 'DTXSID40161487', '4-Hexyloxycarbonyl-2-oxobutylammoniumchloride', '(14C)-hexaminolevulinate', 'HexvixR', 'Hexaminolevulinato', 'starbld0000848', 'HEXAMINOLEVULINATE [MI]', 'SCHEMBL1070663', 'CHEMBL1201784', 'DTXCID9083978', '5-aminolevulinic acid hexyl-ester', 'HEXAMINOLEVULINATE [VANDF]', 'CHEBI:134892', 'RYQOILLJDKPETL-UHFFFAOYSA-N', 'HEXAMINOLEVULINATE [WHO-DD]', 'DB06261', 'Hexyl(5-amino-4-oxopentanoat)-hydrochlorid', 'NS00003888', 'EN300-7513846', 'Q27095709', 'Hexvix', '140898-91-5', 'Hexaminolevulinate (hydrochloride)', 'Hexaminolevulinate Hydrochloride', 'Hexyl 5-amino-4-oxopentanoate hydrochloride', '5-Aminolevulinic acid hexyl ester hydrochloride', 'hexaminolevulinate HCl', 'Cysview', 'P-1206', 'Hexaminolevulinate Hydrochloride [USAN]', 'D4F329SL1O', 'HEXYL AMINOLEVULINATE HCL', 'Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride', 'P-1026', 'Hexyl 5-aminolevulinate hydrochloride', 'hexyl 5-amino-4-oxopentanoate hydrochloride.', 'HexvisR', 'Hexaminolevulinate hydrochloride (USAN)', 'Hexyl 5-aminolevulinate hydrochloride;P-1206;5-Aminolevulinic acid hexyl ester hydrochloride', 'C11H22ClNO3', 'UNII-D4F329SL1O', 'Cysview Kit', 'Cysview (TN)', 'n-hexyl 5-aminolevulinate hydrochloride', 'hexyl 5-amino-4-oxopentanoate,hydrochloride', 'P 1206', 'SCHEMBL937621', '5-amino-4-oxopentanoic acid hexyl ester hydrochloride', 'CHEMBL1201785', 'DTXSID80161486', 'MFCD03695491', 'HEXAMINOLEVULINATE HCL [VANDF]', 'AM84373', 'CS-5206', 'HEXYL AMINOLEVULINATE HCL [INCI]', 'BS-30849', 'HY-16045', 'DB-063352', 'hexyl 5-amino-4-oxopentanoate;hydrochloride', 'FT-0767765', 'HEXAMINOLEVULINATE HYDROCHLORIDE [MI]', 'A-6140', 'A15966', 'D04436', 'D81726', 'HEXAMINOLEVULINATE HYDROCHLORIDE [MART.]', '5-AMINOLEVULINICACIDHEXYLESTERHYDROCHLORIDE', 'EN300-7414647', 'HEXAMINOLEVULINATE HYDROCHLORIDE [WHO-DD]', 'Hexaminolevulinate hydrochloride, >=98% (HPLC)', 'HEXAMINOLEVULINATE HYDROCHLORIDE [ORANGE BOOK]', 'Q27276092', 'Z1509470545', 'PENTANOIC ACID, 5-AMINO-4-OXO, HEXYL ESTER, HYDROCHLORIDE', '5-Aminolevulinic acid hexyl ester hydrochlorideHexyl 5-aminolevulinate hydrochloride', 'Hexyl 5-aminolevulinate hydrochloride; P-1206; 5-Aminolevulinic acid hexyl ester hydrochloride', 'Hexaminolevulinate', 'Hexaminolevulinate (hydrochloride)', '140898-91-5']	215.152144	1.4179	positive	mcebio	pluskal_mce_1D1_A14_id
RZESKRXOCXWCFX-UHFFFAOYSA-N	RZESKRXOCXWCFX	CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	DTPA-BMA	['DTPA-BMA', '119895-95-3', 'Caldiamide', '2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid', '2,5,8,11-Tetraazatridecan-13-oic acid, 5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-', 'Caldiamide parent', 'CHEMBL106971', 'SCHEMBL1114868', 'DTXSID40275659', 'RZESKRXOCXWCFX-UHFFFAOYSA-N', 'NS00002150', 'F81354', 'n,n-bis[2-[(carboxymethyl)[(methylcarbamoyl)methyl]amino]ethyl]-glycine', '5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oic acid', '122795-43-1', 'Gadodiamide (hydrate)', 'Omniscan', 'Gadodiamide hydrate', 'gadodiamide', 'Gadodiamida', 'Gadodiamidum', 'CHEBI:31642', 'HY-B0266', '[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium--water (1/1)', 'gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate--water (1/1)', 'gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate hydrate', 'DTPA-BMA', 'Gadodiamide (hydrate)', '122795-43-1']	419.201613	-3.361799999999993	missing	mcebio	pluskal_mce_1D1_A14_id
PHWBOXQYWZNQIN-UHFFFAOYSA-N	PHWBOXQYWZNQIN	Clc1ccccc1CN1CCc2c(ccs2)C1	Clc1ccccc1CN1CCc2c(ccs2)C1	ticlopidine	['ticlopidine', '55142-85-3', '5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', 'Ticlopidina', 'Ticlopidinum', 'Ticlid', 'Ticlopidin-Puren', 'PCR 5332', 'Ticlopidinum [INN-Latin]', 'UNII-OM90ZUW7M1', 'Ticlopidina [INN-Spanish]', '5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine', 'EINECS 259-498-5', '5-((2-Chlorophenyl)methyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine', 'OM90ZUW7M1', 'Ticlopidine (INN)', 'BRN 1216802', 'CHEBI:9588', 'DTXSID5023669', '5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', 'Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-chlorophenyl)methyl)-', 'DTXCID903669', '5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine', 'Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-', 'PCR 5332; Ticlid; Ticlop;Tiklyd', 'NCGC00016872-06', 'TICLOPIDINE [INN]', 'Ticlopidinum (INN-Latin)', 'Thieno(3,2-c)pyridine, 5-((2-chlorophenyl)methyl)-4,5,6,7-tetrahydro-', 'Ticlopidina (INN-Spanish)', 'Ticlopidine [INN:BAN]', 'SMR000641861', 'CAS-55142-85-3', 'Ticlopidin-Puren (TN)', '5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine', 'TICLOPIDINE [MI]', 'Prestwick0_000047', 'Prestwick1_000047', 'Prestwick2_000047', 'Prestwick3_000047', 'CHEMBL833', 'TICLOPIDINE [VANDF]', 'SCHEMBL4204', 'BIDD:PXR0169', 'BSPBio_000173', 'TICLOPIDINE [WHO-DD]', 'MLS001201825', 'MLS006011439', 'SPBio_002094', 'BPBio1_000191', 'GTPL7307', 'BDBM85509', 'B01AC05', 'HMS2089I18', 'HMS2962E14', 'BCP25528', 'NSC_5472', 'Tox21_110658', 'MFCD00661081', 'AKOS005511613', 'Tox21_110658_1', 'DB00208', 'DS-6623', 'NCGC00016872-01', 'NCGC00016872-02', 'NCGC00016872-03', 'NCGC00016872-04', 'NCGC00016872-05', 'NCGC00016872-07', 'NCGC00016872-09', 'NCGC00016872-10', 'NCGC00016872-12', 'NCGC00024361-04', 'AC-15204', 'SBI-0206813.P001', 'CAS-53885-35-1', 'CAS_55142-85-3', 'HY-100386', 'UNM-0000345023', 'CS-0018717', 'FT-0619727', 'FT-0675227', 'NS00010201', 'S0721', 'C07140', 'D08594', 'EN300-1692883', 'A918120', 'L001108', 'Q420571', 'BRD-K00603606-003-03-4', 'BRD-K00603606-003-13-3', 'Z231745614', '5-(2-chlorobenzyl)-4,5,6,7tetrahydrothieno[3,2-c]pyridine', '5-(O-Chlorobenzyl)-4,5,6,7-tetrahydrothieno-[3,2-c]pyridine', '5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridine', '5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine #', 'BBL028843', 'STK589340', '53885-35-1', 'Ticlopidine (hydrochloride)', 'TICLOPIDINE HYDROCHLORIDE', 'Ticlopidine HCL', 'Ticlodix', 'Ticlodone', 'Panaldine', 'Tiklid', '5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride', 'Ipaton', '53-32C', '4-C-32', 'NSC-759165', 'MLS000083578', 'A1L4914FMF', '5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine hydrochloride', 'Tiklyd', 'Thieno(3,2-c)pyridine, 5-((2-chlorophenyl)methyl)-4,5,6,7-tetrahydro-, hydrochloride', 'SMR000048468', 'CHEBI:9589', '5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride', 'TiclopidineHydrochloride', 'EINECS 258-837-4', 'UNII-A1L4914FMF', 'Aplaket', 'SR-01000003130', 'Ticlopidine, HCl', 'Prestwick_502', 'MFCD00079606', 'Ticlid (TN)', '5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride', 'Ticlopidine hydrochloride [USAN:USP:JAN]', 'Opera_ID_1799', '5-(o-Chlorobenzyl)-4,5,6,7-tetrahydrothieno-(3,2-c)pyridine hydrochloride', 'CHEMBL1717', 'SCHEMBL33596', 'MLS000028579', 'MLS001401394', 'Ticlopidine Hydrochloride,(S)', 'HY-B0153A', 'DTXSID80202141', 'HMS1568I15', 'Pharmakon1600-01505677', 'BCP23429', 'NSC759165', 's1984', 'TICLOPIDINE HYDROCHLORIDE [MI]', '5-(o-Chlorobenzyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridinium chloride', 'AKOS015905580', 'Ticlopidine hydrochloride (JP17/USP)', 'AC-8973', 'CCG-101023', 'CS-1985', 'NC00273', 'NSC 759165', 'TICLOPIDINE HYDROCHLORIDE [JAN]', 'Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-(o-chlorobenzyl)-, hydrochloride', 'TICLOPIDINE HYDROCHLORIDE [USAN]', 'TICLOPIDINE HYDROCHLORIDE [MART.]', 'TICLOPIDINE HYDROCHLORIDE [VANDF]', 'AS-10890', 'BT164472', 'TICLOPIDINE HYDROCHLORIDE [USP-RS]', 'TICLOPIDINE HYDROCHLORIDE [WHO-DD]', 'BCP0726000288', 'A7827', 'FT-0630664', 'T3110', 'EN300-97097', 'D01028', 'I11518', 'TICLOPIDINE HYDROCHLORIDE [EP IMPURITY]', 'TICLOPIDINE HYDROCHLORIDE [EP MONOGRAPH]', 'TICLOPIDINE HYDROCHLORIDE [ORANGE BOOK]', 'TICLOPIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000003130-6', 'W-105699', 'Q27108439', '5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine HCl', 'Ticlopidine hydrochloride, analytical standard, for drug analysis', '5-(2-chloro-benzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride', '5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridinehydrochloride', 'Ticlopidine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '5-(2-chloro-benzyl)-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine hydrochloride', '5-(O-CHLOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDINE HYDROCHLORIDE', 'Ticlopidine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'ticlopidine', 'Ticlopidine (hydrochloride)', '53885-35-1']	263.053548	3.795670000000002	positive	mcebio	pluskal_mce_1D1_A15_id
AYQBYSPEGRYKFA-UHFFFAOYSA-N	AYQBYSPEGRYKFA	CCOC(=O)Nc1cc2c(cc1)CCc1ccccc1N2C(=O)CN(CC)CC	CCOC(=O)Nc1cc2c(cc1)CCc1ccccc1N2C(=O)CN(CC)CC	CINPA1	['CINPA1', '102636-74-8', 'CINPA 1', 'Ethyl [5-[(diethylamino)acetyl]-10,11-dihydro-5H-dibenz[b,f]azepin-3-yl]carbamate', 'CHEMBL1622371', 'CINPA-1', 'ChemDiv1_024334', 'CINPA-1; CINPA 1', 'SCHEMBL19224984', 'HMS656C02', 'BCP31557', 'CEA63674', 'EX-A3176', 'BDBM50146405', 'ZB1616', 'AKOS000548683', 'NCGC00245317-01', 'AC-36351', 'BS-14190', 'HY-110249', 'CS-0033114', 'D81097', 'ethyl (5-(2-(diethylamino)acetyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)carbamate', 'CINPA1', 'CINPA1', '102636-74-8']	395.220892	3.108850000000002	positive	mcebio	pluskal_mce_1D1_A15_id
BEADRWVIFHOSGN-UHFFFAOYSA-N	BEADRWVIFHOSGN	O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1	O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1	MJN110	['MJN110', '1438416-21-7', 'Cravatt Reagent', '2,5-dioxopyrrolidin-1-yl 4-(bis(4-chlorophenyl)methyl)piperazine-1-carboxylate', 'MJN-110', 'CHEMBL4203881', '(2,5-dioxopyrrolidin-1-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate', '4-[bis(4-chlorophenyl)methyl]-1-piperazinecarboxylic acid, 2,5-dioxo-1-pyrrolidinyl ester', 'C22H21Cl2N3O4', '2,5-DIOXOPYRROLIDIN-1-YL 4-[BIS(4-CHLOROPHENYL)METHYL]PIPERAZINE-1-CARBOXYLATE', 'SCHEMBL15265132', 'GTPL10028', 'MJN 110', 'CHEBI:228388', 'DTXSID301137059', 'BCP24844', 'BDBM50450776', 'MFCD26960823', 'AKOS037643477', 'AS-16562', 'MJN110, >=98% (HPLC)', 'HY-117474', 'CS-0066121', 'NS00016770', 'D81272', 'A900615', 'MJN110', 'MJN110', '1438416-21-7']	461.090912	3.7915800000000015	positive	mcebio	pluskal_mce_1D1_A15_id
LNLJHGXOFYUARS-OAQYLSRUSA-N	LNLJHGXOFYUARS	[O-][n+]1cccc(-c2c(C(Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1	[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1	Seletalisib	['Seletalisib', '1362850-20-1', 'UCB5857', 'UCB-5857', 'N-[(1R)-1-[8-chloro-2-(1-oxidopyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine', 'Seletalisib [INN]', 'SELETALISIB [WHO-DD]', '64CW205BDD', 'GTPL9800', 'CHEMBL4297648', 'SCHEMBL15363617', 'LNLJHGXOFYUARS-OAQYLSRUSA-N', 'BCP29404', 'UCB 5857', 'BDBM50512879', 'CS-6470', 'DB12706', 'HY-16754', 'MS-28982', 'NS00073427', 'UCB-5857; UCB 5857; UCB5857', 'Q27263741', '(R)-3-(8-chloro-3-(2,2,2-trifluoro-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl)quinolin-2-yl)pyridine 1-oxide', '3-(8-Chloro-3-((1R)-1-((pyrido(3,2-d)pyrimidin-4-yl)amino)-2,2,2-trifluoroethyl)quinolin-2-yl)pyridine N-oxide', '3-{8-chloro-3-[(1R)-2,2,2-trifluoro-1-({pyrido[3,2-d]pyrimidin-4-yl}amino)ethyl]quinolin-2-yl}pyridin-1-ium-1-olate', 'N-((R)-1-(8-Chloro-2-(1-oxopyridin-3-yl)quinolin-3-yl)-2,2,2-trifluoroethyl)pyrido(3,2-d)pyrimidin-4-ylamine', 'Pyrido(3,2-d)pyrimidin-4-amine, N-((1R)-1-(8-chloro-2-(1-oxido-3-pyridinyl)-3-quinolinyl)-2,2,2-trifluoroethyl)-', 'A16797', 'Seletalisib', 'Seletalisib', '1362850-20-1']	482.086971	3.570120000000002	both	mcebio	pluskal_mce_1D1_A15_id
VZZJRYRQSPEMTK-CALCHBBNSA-N	VZZJRYRQSPEMTK	Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2CC(C)OC(C)C2)cc1	Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1	Erismodegib	"['Erismodegib', 'Sonidegib', '956697-53-3', 'LDE225', 'NVP-LDE225', 'Odomzo', 'LDE-225', 'NVP-LDE 225', 'LDE 225', 'Odomozo', 'LDE225 (NVP-LDE225,Erismodegib)', 'UNII-0RLU3VTK5M', '0RLU3VTK5M', 'Sonidegib (LDE-225)', 'NVP-LDE-225', 'erismodegib (deleted INN)', 'LDE225 Diphosphate', ""N-(6-((2S,6R)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", 'CHEBI:90863', 'DTXSID501009335', '956697-53-3 (free base)', 'N-(6-((cis-2,6-Dimethylmorpholin-4-yl)-3-pyridyl)-2-methyl-3-(4-(trifluoromethoxy)phenyl)benzamide', ""N-(6-((2R,6S)-2,6-Dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", ""(1,1'-BIPHENYL)-3-CARBOXAMIDE, N-(6-((2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL)-3-PYRIDINYL)-2-METHYL-4'-(TRIFLUOROMETHOXY)-, REL-"", ""N-(6-((2R,6S)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""n-(6-((2r,6s)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", ""N-(6-(cis-2,6-Dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""N-[6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide"", 'N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide', 'Sonidegib [USAN:INN]', 'Erismodegib [USAN:INN]', 'sonidegibum', 'Sonidegib phospate', ""N-(6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide"", ""rel-N-(6-((2R,6S)-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide"", ""rel-N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide"", 'LDE225 (NVP-LDE225; Erismodegib)', 'SONIDEGIB [INN]', 'SONIDEGIB [MI]', 'Sonidegib (USAN/INN)', 'SONIDEGIB [USAN]', 'SONIDEGIB [WHO-DD]', 'NVP-LDE225(Erismodegib)', 'Sonidegib (NVP-LDE225)', 'MLS006011198', 'SCHEMBL554455', 'Smoothened Antagonist LDE225', 'GTPL8199', 'CHEMBL2105737', 'EX-A409', 'L01XX48', 'LDE225(NVP-LDE225)', 'DTXCID101436164', 'BCP02275', 'BDBM50394562', 'HY-16582A', 'MFCD16038928', 'NSC761385', 'NSC761386', 's2151', 'AKOS015994541', 'BCP9001014', 'CCG-264935', 'CS-0904', 'DB09143', 'EE-0005', 'NSC-761385', 'NSC-761386', 'LDE225 (NVP-LDE225, Erismodegib)', 'NCGC00250382-01', 'NCGC00250382-05', 'NCGC00250382-07', ""(1,1'-Biphenyl)-3-carboxamide, N-(6-((2R,6S)-2,6-dimethyl-4-morpholinyl)-3-pyridinyl)-2- methyl-4'-(trifluoromethoxy)-, rel-"", ""[1,1'-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(t"", 'AC-32799', 'HY-10296', 'SMR004702967', 'NS00072903', 'SW218115-2', 'D10119', 'EN300-7362818', 'BRD-K19796430-001-01-5', 'Q22075856', 'Z2588040168', ""N-(6-((2R,6S)-2,6-Dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'- (trifluoromethoxy)biphenyl-3-carboxamide"", ""N-[6-[(2R,6S)-2,6-Dimethyl-4-morphlinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""rel-N-[6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""[1,1'-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-, rel-"", 'LDE225 - NVP-LDE225', '1218778-77-8', 'Sonidegib (diphosphate)', 'Sonidegib phosphate', 'sonidegib diphosphate', 'NVP-LDE225 Diphosphate', 'UNII-W421AI34UW', 'Erismodegib phosphate', 'W421AI34UW', 'Sonidegib phosphate [USAN:INN]', '1218778-77-8 (phosphate)', ""(1,1'-Biphenyl)-3-carboxamide, N-(6-((2R,6S)-2,6-dimethyl-4-morpholinyl)-3-pyridinyl)-2-methyl-4'-(trifluoromethoxy)-, rel-, phosphate (1:2)"", 'Sonidegib phosphate (USAN)', ""N-(6-((2R,6S)-2,6-Dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide bis(phosphate)"", 'SONIDEGIB PHOSPHATE [USAN]', 'LDE225 (Diphosphate)', 'Erismodegib (diphosphate)', 'Odomzo (TN)', 'sonidegib bisphosphate', 'Erismodegib Diphosphate', 'NVP-LDE 225 Diphosphate', 'NVP-LDE225 Diphosphate salt', 'CHEMBL3137317', 'Sonidegib (diphosphate);LDE225 (diphosphate); NVP-LDE 225 (diphosphate)', 'SONIDEGIB PHOSPHATE [MI]', 'CHEBI:90864', 'DTXSID90669468', 'BCP11860', 'EX-A1556', 'SONIDEGIB PHOSPHATE [WHO-DD]', 'AKOS015994565', 'CS-1175', 'FE-0016', 'SONIDEGIB DIPHOSPHATE [EMA EPAR]', 'SONIDEGIB PHOSPHATE [ORANGE BOOK]', 'HY-16582', 'NVP-LDE 225 diphosphateSonidegib diphosphate', 'D10729', 'F84899', 'A907209', 'Q27162838', 'Erismodegib Diphosphate, NVP-LDE225 (diphosphate salt)', ""N-(6-((2R,6S)-2,6-DIMETHYLMORPHOLIN-4-YL)PYRIDIN-3-YL)-2-METHYL-4'-(TRIFLUOROMETHOXY)-(1,1'-BIPHENYL)-3-CARBOXAMIDE DIPHOSPHATE"", 'N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;phosphoric acid', ""N-{6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl}-2-methyl-4'-(trifluoromethoxy)-3-biphenylcarboxamide phosphate (1:2)"", ""Phosphoric acid--N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide (2/1)"", ""rel-N-(6-((2R,6S)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide bis(phosphate)"", ""rel-N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide bis(phosphate)"", 'Erismodegib (diphosphate); LDE225 (diphosphate); NVP-LDE225 (diphosphate)', 'Erismodegib', 'Sonidegib (diphosphate)', '1218778-77-8']"	485.192626	4.108450000000002	both	mcebio	pluskal_mce_1D1_A15_id
DWHXUGDWKAIASB-CQSZACIVSA-N	DWHXUGDWKAIASB	COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c(=O)c2c1	COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c(=O)c2c1	AMG-337	['AMG-337', '1173699-31-4', 'AMG 337', '08WG8S0L8D', '(r)-6-(1-(8-fluoro-6-(1-methyl-1h-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6h)-one', 'AMG 337 [WHO-DD]', 'UNII-08WG8S0L8D', 'CHEMBL3785909', '1,6-Naphthyridin-5(6H)-one, 6-((1R)-1-(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-a)pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-', '1,6-Naphthyridin-5(6H)-one, 6-[(1R)-1-[8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-', '6-[(1R)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one', '6-[(1~{r})-1-[8-Fluoranyl-6-(1-Methylpyrazol-4-Yl)-[1,2,4]triazolo[4,3-A]pyridin-3-Yl]ethyl]-3-(2-Methoxyethoxy)-1,6-Naphthyridin-5-One', '6-[(1R)-1-[8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-5,6-dihydro-1,6-naphthyridin-5-one', 'GTPL8913', 'SCHEMBL4304600', 'BCP16602', 'YWB69931', 'BDBM50157612', 'MFCD29472283', 'NSC789223', 'NSC800996', 's8167', 'AKOS030526285', 'CCG-269379', 'CS-5281', 'NSC-789223', 'NSC-800996', 'compound 24 [PMID: 19819693]', 'NCGC00483923-01', 'AC-33036', 'AS-75219', 'HY-18696', 'J-690042', 'Q27456004', 'A16400', 'AMG-337', 'AMG-337', '1173699-31-4']	463.176816	1.97342	both	mcebio	pluskal_mce_1D1_A15_id
VFDHMSXXELYMRW-ICSRJNTNSA-N	VFDHMSXXELYMRW	CCc1ccccc1OCC(O)CNC1CCCc2ccccc21	CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21	SR-59230A free base	['SR-59230A free base', 'SR 59230A - parent', '174689-38-4', 'YZ574930OD', 'SR-59230A', 'SR-59230A free base, (-)-', 'UNII-YZ574930OD', '(S)-1-(2-ETHYLPHENOXY)-3-(((S)-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)AMINO)PROPAN-2-OL', '2-Propanol, 1-(2-ethylphenoxy)-3-((1,2,3,4-tetrahydro-1-naphthalenyl)amino)-, (S-(R*,R*))-', 'Tocris-1511', 'SR-59230', 'GTPL547', 'SCHEMBL3692842', 'CHEMBL1326499', 'DTXSID6043884', 'BDBM86451', 'CHEBI:92621', 'EX-A3983A', 'MFCD00866998', 'SR 59,230A', '(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol', 'NCGC00025196-01', 'NCGC00378545-01', 'CAS_174689-39-5', 'Q7392878', 'BRD-K35430135-003-01-5', '1-(2-ethylphenoxy)-3-[[(1s)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]-(2s)-2-propanol', '3-(2-ethylphenoxy)-[(1s)-1,2,3,4-tetrahydronaphth-1-ylamino]-(2s)-2-propanol', '174689-39-5', 'SR59230A', 'SR 59230A', '(S)-1-(2-Ethylphenoxy)-3-(((S)-1,2,3,4-tetrahydronaphthalen-1-yl)amino)propan-2-ol oxalate', '3-(2-ethylphenoxy)-1-(1,2,3,4-tetrahydronaphth-1-ylamino)-2-propanol oxalate', 'Z4G2GB3YHU', '3-(2-ETHYLPHENOXY)-1-((1S)-1,2,3,4-TETRA-HYDRONAPHTH-1-YLAMINO)-(2S)-2-PROPANOL OXALATE', 'MFCD00940163', '2-Propanol, 1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]-, (2S)-, ethanedioate (1:1)', '(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol;oxalic acid', '2-PROPANOL, 1-(2-ETHYLPHENOXY)-3-(((1S)-1,2,3,4-TETRAHYDRO-1-NAPHTHALENYL)AMINO)-, (2S)-, ETHANEDIOATE (1:1)', 'UNII-Z4G2GB3YHU', 'SR 59230A oxalate salt', '3-(2-Ethylphenoxy)-1-[[(1S)-1,2,3,4-tetrahydronaphth-1-yl]amino]-(2S)-2-propanol oxalate salt', 'MLS002172481', 'CHEMBL1256816', 'SCHEMBL14354386', 'DTXSID20872468', 'HMS2230O06', 'EX-A3983', 'SR59230A?', 'AKOS040739229', 'BS-45942', 'SMR001254106', 'HY-100672', 'CS-0019912', 'SR 59230A, >=98% (HPLC), powder', 'D81021', 'A899427', '(S)-1-(2-ethylphenoxy)-3-((S)-1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol oxalate', '(2S)-1-(2-ETHYLPHENOXY)-3-(((1S)-1,2,3,4-TETRAHYDRO-1-NAPHTHALENYL)AMINO)2-PROPANOL ETHANEDIOATE (1:1)', '2-PROPANOL, 1-(2-ETHYLPHENOXY)-3-((1,2,3,4-TETRAHYDRO-1-NAPHTHALENYL)AMINO)-, (S-(R*,R*))-, ETHANEDIOATE (1:1) (SALT)', '3-(2-ethylphenoxy)-1[(1S)-1,2,3,4-tertahydronaphth-1-ylamino]-(2S)-2-propanol oxalate', 'SR-59230A free base', 'SR59230A', '174689-39-5']	325.204179	3.0293600000000014	positive	mcebio	pluskal_mce_1D1_A15_id
RRRDZFQRNJTKHL-UHFFFAOYSA-N	RRRDZFQRNJTKHL	Nc1nc(Nc2ccccc2)nc(COC(=O)c2ccc([N+](=O)[O-])cc2)n1	Nc1nc(Nc2ccccc2)nc(COC(=O)c2ccc([N+](=O)[O-])cc2)n1	1002789-86-7	['1002789-86-7', 'TZ9', '(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate', 'CHEMBL3787660', 'SMI# 9', 'C17H14N6O4', 'CQB78986', 'BDBM50468268', '(4-AMINO-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL)METHYL 4-NITROBENZOATE', 'AKOS030260471', 'AKOS040742795', 'CS-3536', 'NCGC00388157-02', 'HY-18643', 'MS-25855', 'F85085', 'TZ-9', '1002789-86-7', 'TZ9', '1002789-86-7']	366.107653	0.83074	positive	mcebio	pluskal_mce_1D1_A15_id
UJCGYTCAMOHYCG-UHFFFAOYSA-N	UJCGYTCAMOHYCG	Cn1cncc1CC(=O)O	Cn1cncc1CC(=O)O	4200-48-0	['4200-48-0', '2-(1-methyl-1H-imidazol-5-yl)acetic acid', 'Pi-Methylimidazoleacetic acid', '1-Methyl-5-imidazoleacetic acid', '2-(3-methylimidazol-4-yl)acetic acid', 'Pros-methylimidazoleacetic acid', '1H-Imidazole-5-acetic acid, 1-methyl-', '1-methylimidazole-5-acetic acid', '1-methyl-Imidazole-5-acetic acid', 'P-Miaa', '(3-Methyl-3H-imidazol-4-yl)-acetic acid', 'JU92X8L2AQ', 'SCHEMBL874048', 'CHEBI:70966', 'DTXSID00194812', '1-Methyl-1H-imidazole-5-acetic acid', 'AKOS006314693', '2-(3-Methylimidazol-4-yl)ethanoic acid', '(1-methyl-1H-imidazol-5-yl)acetic acid', '2-(1-methyl-1H-imidazol-5-yl)aceticacid', 'HY-113274', 'CS-0059485', 'NS00125682', 'J-501222', 'Q27139219', '1071661-55-6', 'Pi-Methylimidazoleacetic acid (hydrochloride)', '2-(1-methyl-1H-imidazol-5-yl)acetic acid hydrochloride', '2-(3-methylimidazol-4-yl)acetic acid;hydrochloride', 'SCHEMBL6775586', 'AKOS026727968', 'AT15592', 'HY-113274A', 'MS-22947', 'CS-0103730', 'EN300-152418', '2-(1-methyl-1H-imidazol-5-yl)aceticacidhydrochloride', '2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACID HCL', 'Z1741785912', '4200-48-0', 'Pi-Methylimidazoleacetic acid (hydrochloride)', '1071661-55-6']	140.058577	-0.0075100000000001	both	mcebio	pluskal_mce_1D1_A15_id
IGQBPDJNUXPEMT-UHFFFAOYSA-O	IGQBPDJNUXPEMT	CC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C	CC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C	DTXSID40865579	['DTXSID40865579', '3-Carboxy-N,N,N-trimethyl-2-[(3-methylbutanoyl)oxy]propan-1-aminium', '3-(3-Methylbutyryloxy)-4-(trimethylaminio)butanoic acid', '31023-24-2', 'Isovalerylcarnitine', '3-Methylbutyrylcarnitine', 'O-isovalerylcarnitine', '3-[(3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate', 'Isovaleryl L-carnitine', '1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(3-methyl-1-oxobutoxy)-, inner salt, (2R)-', 'ISOVALEROYL CARNITINE', 'SCHEMBL232682', '3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate', 'CHEBI:73025', 'LMFA07070076', 'AKOS015841719', 'Q27140242', '3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate', 'DTXSID40865579', 'Isovalerylcarnitine', '31023-24-2']	246.169985	1.1252000000000002	positive	mcebio	pluskal_mce_1D1_A15_id
BZZKEPGENYLQSC-UHFFFAOYSA-N	BZZKEPGENYLQSC	CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nn(C)cn2)c1OC	CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nn(C)cn2)c1OC	6-(cyclopropanecarboxamido)-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylpyridazine-3-carboxamide	['6-(cyclopropanecarboxamido)-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylpyridazine-3-carboxamide', '6-(Cyclopropanecarboxamido)-4-[[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino]-N-methylpyridazine-3-carboxamide', '6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide', 'G6VUZ3V58L', 'Deucravacitinib (non-labeled)', 'CHEMBL4596392', 'SCHEMBL21091048', 'BDBM500288', 'BCP30443', 'US11021475, Example 52', 'US11021475, Example 67', 'SY294781', 'BMS 986165; BMS986165;Tyk2-IN-4', '2417137-50-7', '3-Pyridazinecarboxamide, 6-[(cyclopropylcarbonyl)amino]-4-[[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino]-N-methyl-', '6-[(Cyclopropylcarbonyl)amino]-4-[[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino]-N-methyl-3-pyridazinecarboxamide', 'LB7', '1609392-27-9', 'BMS-986165', 'Deucravacitinib', 'Tyk2-IN-4', 'Sotyktu', 'BMS986165', 'Deucravacitinib [USAN]', 'N0A21N6RAU', 'Tyk2-IN-4(BMS986165)', '6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide', 'Deucravacitinib (USAN)', 'UNII-N0A21N6RAU', 'DEUCRAVACITINIB [INN]', 'DEUCRAVACITINIB [JAN]', 'CHEMBL4435170', 'DEUCRAVACITINIB [WHO-DD]', 'SCHEMBL20520348', 'GTPL10432', 'EX-A3154', 'BDBM50507816', 'MFCD31715455', 'NSC825520', 's8879', 'WHO 11342', 'AT18623', 'NSC-825520', 'compound 11 [PMID: 31318208}', 'NCGC00687789-01', 'AC-31543', 'MS-27491', 'HY-117287', 'CS-0065044', 'D11817', 'EN300-22276121', '3-PYRIDAZINECARBOXAMIDE, 6-((CYCLOPROPYLCARBONYL)AMINO)-4-((2-METHOXY-3-(1-METHYL-1H-1,2,4-TRIAZOL-3-YL)PHENYL)AMINO)-N-(METHYL-D3)-', '3-Pyridazinecarboxamide, 6-((cyclopropylcarbonyl)amino]-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)N-(methyl-d3)-', '6-((CYCLOPROPYLCARBONYL)AMINO)-4-((2-METHOXY-3-(1-METHYL-1H-1,2,4-TRIAZOL-3-YL)PHENYL)AMINO)-N-(2H3)METHYL-3-PYRIDAZINE-CARBOXAMIDE', '6-((cyclopropylcarbonyl)amino]-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-((2H3)methyl)pyridazine-3-carboxamide', '6-[(Cyclopropylcarbonyl)amino]-4-[[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino]-N-(methyl-d3)-3-pyridazinecarboxamide', '6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide', '6-(cyclopropanecarboxamido)-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylpyridazine-3-carboxamide', 'BMS-986165', '1609392-27-9']	422.181487	-0.3065699999999991	missing	mcebio	pluskal_mce_1D1_A16_id
PKWRMUKBEYJEIX-DXXQBUJASA-N	PKWRMUKBEYJEIX	CCC(NC(=O)C(C)NC)C(=O)N1CC(O)CC1Cc1c(-c2c(CC3CC(O)CN3C(=O)C(CC)NC(=O)C(C)NC)c3c(cc(F)cc3)[nH]2)[nH]c2c1ccc(F)c2	CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2c(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c3c(cc(F)cc3)[nH]2)[nH]c2c1ccc(F)c2	Birinapant	"['Birinapant', '1260251-31-7', 'Birinapant (TL32711)', 'TL-32711', 'TL32711', 'TL 32711', '(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide', '6O4Z07B57R', 'Birinapant [USAN]', ""(2S,2'S)-N,N'-((2S,2'S)-((3S,3'S,5R,5'R)-5,5'-((6,6'-difluoro-1H,1'H-[2,2'-biindole]-3,3'-diyl)bis(methylene))bis(3-hydroxypyrrolidine-5,1-diyl))bis(1-oxobutane-2,1-diyl))bis(2-(methylamino)propanamide)"", ""(2s,2's)-N,N'-[(6,6'-Difluoro-1h,1'h-2,2'-Biindole-3,3'-Diyl)bis{methanediyl[(2r,4s)-4-Hydroxypyrrolidine-2,1-Diyl][(2s)-1-Oxobutane-1,2-Diyl]}]bis[2-(Methylamino)propanamide]"", ""Propanamide, N,N'-[(6,6'-difluoro[2,2'-bi-1H-indole]-3,3'-diyl)bis[methylene[(2R,4S)-4-hydroxy-2,1-pyrrolidinediyl][(1S)-1-ethyl-2-oxo-2,1-ethanediyl]]]bis[2-(methylamino)-, (2S,2'S)-"", 'Birinapant [USAN:INN]', 'UNII-6O4Z07B57R', 'Birinapant di-HCl', ""PROPANAMIDE, N,N'-((6,6'-DIFLUORO(2,2'-BI-1H-INDOLE)-3,3'-DIYL)BIS(METHYLENE((2R,4S)-4-HYDROXY-2,1-PYRROLIDINEDIYL)((1S)-1-ETHYL-2-OXO-2,1-ETHANEDIYL)))BIS(2-(METHYLAMINO)-, (2S,2'S)-"", 'BIRINAPANT [INN]', 'Birinapant (USAN/INN)', 'BIRINAPANT [WHO-DD]', 'MLS006011237', 'GTPL7432', 'TL32711 2HCl', 'CHEMBL3039522', 'SCHEMBL10049847', 'DTXSID30155057', 'EX-A258', 'TL-32711 2HCl', 'CHEBI:177705', 'BDBM50071920', 'MFCD25976869', 'NSC767128', 'NSC816007', 's7015', 'AKOS030526366', 'CCG-270498', 'CS-1719', 'DB11782', 'NSC-767128', 'NSC-816007', 'AC-32868', 'AS-17035', 'HY-16591', 'SMR004702997', 'NS00073133', 'SW220103-1', 'D10417', 'A852939', 'Q27075298', '(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-luoro-2-[6-luoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide', ""(2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide] (non-preferred name)"", 'GT6', ""N,N'-((6,6'-DIFLUORO(1H,1'H-2,2'-BIINDOLE)- 3,3'-DIYL)BIS(METHYLENE((2R,4S)-4-HYDROXYPYRROLIDINE-2,1-DIYL)((2S)-1- OXOBUTANE-1,2-DIYL) BIS((2S)-2-(METHYLAMINO)PROPANAMIDE)"", ""(2S,2'S)-N,N'-((2S,2'S)-1,1'-((3S,3'S,5R,5'R)-5,5'-(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis(methylene)bis(3-hydroxypyrrolidine-5,1-diyl))bis(1-oxobutane-2,1-diyl))bis(2-(methylamino)propanamide)"", 'Birinapant', 'Birinapant', '1260251-31-7']"	806.429088	1.2621200000000086	both	mcebio	pluskal_mce_1D1_A16_id
QGCNEMXXKWZPHR-WVSUBDOOSA-N	QGCNEMXXKWZPHR	OCC1OC(n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)[C@H](O)[C@@H]1O	A2AR-agonist-1	['A2AR-agonist-1', '41552-95-8', 'A2AR agonist-1', 'N-(2-(1H-Indol-3-yl)ethyl)adenosine', 'N-[2-(1H-indol-3-yl)ethyl]-adenosine', 'N(sup 6)-(beta-Indolyl-3-ethyl)adenosine', 'Adenosine, N-(2-(1H-indol-3-yl)ethyl)-', 'N6-(3-Indolylethyl)adenosine', 'n6-(3-indolylethyl) adenosine', 'SCHEMBL6762542', 'DTXSID40961808', 'QGCNEMXXKWZPHR-WVSUBDOOSA-N', 'AKOS030526810', 'CS-5068', 'N6-[(1H-Indole-3-yl)-ethyl]adenosine', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol', 'HY-18776', 'MS-27075', 'F85289', 'N-[2-(1H-Indol-3-yl)ethyl]-9-pentofuranosyl-9H-purin-6-amine', 'A2AR-agonist-1', 'A2AR-agonist-1', '41552-95-8']	410.170253	-0.7184599999999994	both	mcebio	pluskal_mce_1D1_A16_id
VQLNKQZLPGLOSI-UHFFFAOYSA-N	VQLNKQZLPGLOSI	CC(=O)Nc1cc(Oc2cc3c(cc2)N(C(=O)Nc2cc(C(F)(F)F)c(CN4CCN(C)CC4)cc2)CC3)ncn1	CC(=O)Nc1cc(Oc2cc3c(cc2)N(C(=O)Nc2cc(C(F)(F)F)c(CN4CCN(C)CC4)cc2)CC3)ncn1	BBT594	['BBT594', '882405-89-2', 'NVP-BBT594', 'BBT-594', '5-((6-acetamidopyrimidin-4-yl)oxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)indoline-1-carboxamide', '5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide', 'GTPL7584', 'CHEMBL4799398', 'SCHEMBL12972358', 'VQLNKQZLPGLOSI-UHFFFAOYSA-N', 'BCP24855', 'EX-A2511', 'AKOS032945083', 'CS-6100', 'AC-35538', 'BS-17772', 'HY-18840', 'D71160', 'A900649', 'Q27088113', 'BBT-594; BBT 594; NVP-BBT594; NVP BBT594; NVP BBT-594', '5-(6-acetamidopyrimidin-4-yloxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)indoline-1-carboxamide', '5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3(trifluoromethyl)phenyl}-2,3-dihydro-1h-indole-1-carboxamide', 'BBT594', 'BBT594', '882405-89-2']	569.236222	2.35732	both	mcebio	pluskal_mce_1D1_A16_id
JKCSODVERGVDLT-UHFFFAOYSA-N	JKCSODVERGVDLT	CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1	CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1	cbl0137	"['cbl0137', '1197996-80-7', 'CBL-0137 free base', 'CBL-0137', 'Curaxin 137', '8XKR07H9ER', 'CBL 137; Curaxin 137', 'CHEMBL4640631', 'CBL 0137', ""1,1'-(9-(2-(isopropylamino)ethyl)-9H-carbazole-3,6-diyl)bis(ethan-1-one)"", ""1,1'-(9-(2-(Isopropylamino)ethyl)-9H-carbazole-3,6-diyl)diethanone"", ""Ethanone, 1,1'-[9-[2-[(1-methylethyl)amino]ethyl]-9H-carbazole-3,6-diyl]bis-"", 'CBLC137', ""1,1'-{9-[2-(Isopropylamino)ethyl]-9H-carbazole-3,6-diyl}diethanone"", 'UNII-8XKR07H9ER', 'Curaxin-137', 'SCHEMBL2361265', 'DTXSID10152589', 'CHEBI:138650', 'JKCSODVERGVDLT-UHFFFAOYSA-N', 'BCP29977', 'EX-A4237', 'BDBM50544058', 'NSC789040', 'AKOS016012947', 'NSC-789040', 'SB17204', 'BC165662', 'HY-18935', 'TS-08988', 'CS-0014629', 'CBL-0137; CBL 0137; Curaxin 137', 'F78005', '3,6-diacetyl-9-(2-isopropylethyl)-9H-carbazole', 'Q27271162', '1-[6-acetyl-9-[2-(isopropylamino)ethyl]carbazol-3-yl]ethanone', '1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone', ""1,1'-{9-[2-(propan-2-ylamino)ethyl]-9H-carbazole-3,6-diyl}diethanone"", '1197397-89-9', 'CBL0137 hydrochloride', 'cblc137 hydrochloride', 'FOY14S7DFX', 'Curaxin-137 hydrochloride', 'CBL0137 (CBL-0137)', '1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone;hydrochloride', ""1,1'-(9-(2-((1-Methylethyl)imino)ethyl)-9H-carbazole-3,6-diyl)bisethanone, hydrochloride (1:1)"", 'UNII-FOY14S7DFX', 'CBL-C137 hydrochloride', 'CBL 0137 [WHO-DD]', 'HMS3749A19', 'BCP29139', 'XXB39789', 'HY-18935A', 's8483', 'AKOS037515575', 'CBL0137(CBL-0137)', 'CCG-268335', 'BS-14612', 'CS-0033711', 'D80363', 'Q27278110', ""1,1'-(9-(2-(Isopropylamino)ethyl)-9H-carbazole-3,6-diyl)diethanone hydrochloride"", 'Curaxin-137 hydrochloride; CBL-C137 hydrochloride', 'cbl0137', 'CBL0137 hydrochloride', '1197397-89-9']"	336.183778	3.231440000000002	positive	mcebio	pluskal_mce_1D1_A16_id
KSUDUUBCXJUFRL-SFHVURJKSA-N	KSUDUUBCXJUFRL	C=CC(=O)N1CCCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	1351635-67-0	['1351635-67-0', '6-amino-7-(4-phenoxyphenyl)-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-8-one', '(S)-9-(1-acryloylpiperidin-3-yl)-6-amino-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', '(S)-9-(1-acryloylpiperidin-3-yl)-6-amino-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one', 'CHEMBL3991931', 'SCHEMBL14798147', '6-amino-7-(4-phenoxyphenyl)-9-[(3S)-1-(prop-2-enoyl)piperidin-3-yl]-8,9-dihydro-7H-purin-8-one', 'EX-A1273', 'NSC800808', 'AKOS030526436', 'CS-5044', 'NSC-800808', 'AC-29032', 'HY-18951', 'N13300', 'Q27088187', '(R)-9-(1-acryloylpiperidin-3-yl)-6-amino-7-(4-phenoxyphenyl)-7h-purin-8(9h)-one', 'ONO-WG-307', 'J3.531.685J', 'ONO-4059 (analog)', '1351635-67-0', 'ONO-4059 (analog)', '1351635-67-0']	456.190989	2.28223	positive	mcebio	pluskal_mce_1D1_A16_id
CPMDPSXJELVGJG-UHFFFAOYSA-N	CPMDPSXJELVGJG	COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2	COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2	Nintedanib	['Nintedanib', 'Vargatef', '656247-17-5', 'Intedanib', 'BIBF-1120', '928326-83-4', 'BIBF 1120', 'BIBF1120', 'Nintedanib (BIBF 1120)', '1160294-26-7', '(Z)-methyl 3-((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxylate', 'CID 9809715', 'G6HRD2P839', 'CHEBI:85164', 'Methyl (3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate', '(Z)-Methyl 3-((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)-phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxylate', 'Methyl (3Z)-3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylidene)-2-oxo-2,3-dihydro-1h-indole-6-carboxylate', 'methyl (3Z)-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate', 'methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate', '1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester', 'methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate', 'Nintedanib [INN]', 'Nintedanib [USAN]', 'Nintedanib [USAN:INN]', 'UNII-G6HRD2P839', 'Vargatef Base', 'Nintedanib- Bio-X', 'Nintedanib, Free Base', 'BIBF1120,Vargatef', 'Nintedanib (free base)', 'INTEDANIB [MI]', 'Nintedanib (USAN/INN)', 'NINTEDANIB [VANDF]', 'NINTEDANIB [WHO-DD]', 'MLS006010165', 'SCHEMBL431006', 'SCHEMBL431007', 'US10669235, Nintedanib', 'GTPL5936', 'SCHEMBL1535871', 'OFEV COMPONENT NINTEDANIB', 'CHEMBL2136735', 'SCHEMBL25226025', 'CHEBI:91413', 'HSDB 8339', 'AMY9163', 'DTXSID20918936', 'EX-A341', 'XZXHXSATPCNXJR-ZIADKAODSA-N', 'BDBM445209', 'DTXSID201025948', 'HMS3244B06', 'HMS3244B10', 'HMS3244B14', 'HMS3295K01', 'HMS3654A05', 'BCP01744', 'BCP09316', 'EX-A2818', 'NINTEDANIB COMPONENT OF OFEV', 'BDBM50026612', 'MFCD11974012', 'NSC756659', 'NSC757442', 'NSC800805', 's1010', 'AKOS005145820', 'AKOS025401745', 'AKOS026750205', 'AM84929', 'BCP9000405', 'CCG-264775', 'CS-0104', 'DB09079', 'KS-1434', 'NSC-756659', 'NSC-757442', 'NSC-800805', 'SB11190', 'NCGC00263156-01', 'NCGC00263156-02', 'NCGC00263156-13', 'NCGC00263156-14', 'NCGC00389321-03', 'AC-25071', 'BN164249', 'HY-50904', 'SMR004701273', 'FT-0670358', 'FT-0772497', 'NS00040680', 'NS00099369', 'SW218301-2', 'D10481', 'EN300-188528', 'J-502642', 'BRD-K49075727-001-01-0', 'Q15149723', 'Q27163267', 'Z2756516920', '(Z)-Methyl 3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate', '1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)-; 1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)- (9CI); BIBF 1120; Nintedanib; Ofev; Vargatef', '3-[[4-[methyl-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid methyl ester', '3-Z-[1-(4-(N-((4-methyl-piperazin-1-yl)-methylcarbonyl)-N-methyl-amino)-anilino)-1-phenyl-methylene]-6-methoxycarbonyl-2-indolinone', 'Methyl 2-hydroxy-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-3H-indole-6-carboxylate', 'methyl 3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate', 'BIBF1120 (Vargatef)', 'Nintedanib (Intedanib)', 'Bibf1120 - Vargatef', 'EC-000.2311', 'Nintedanib', 'Nintedanib', '656247-17-5']	539.253255	2.22322	both	mcebio	pluskal_mce_1D1_A16_id
NMKJFZCBCIUYHI-UHFFFAOYSA-N	NMKJFZCBCIUYHI	O=C(NCc1cc2c(cc1)OCO2)c1c(Cl)cccc1Cl	O=C(NCc1cc2c(cc1)OCO2)c1c(Cl)cccc1Cl	Alda-1	['Alda-1', 'Alda 1', '349438-38-6', 'N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide', 'N-(benzo[d][1,3]dioxol-5-ylmethyl)-2,6-dichlorobenzamide', 'CHEMBL465952', 'Alda1', 'BXB', 'ALDH2 Agonist, Alda-1', 'Oprea1_166989', 'MLS001206840', 'SCHEMBL503808', 'N-Benzo[1,3]dioxol-5-ylmethyl-2,6-dichloro-benzamide', 'CHEBI:94988', 'Benzamide, N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichloro-', 'DTXSID801324445', 'HMS2847P05', 'BCP17146', 'EX-A3557', 'ZNA43838', 'Alda-1, >=98% (HPLC)', 'BDBM50557071', 's5800', 'AKOS000648901', 'CS-4995', 'AC-35356', 'BS-16611', 'HY-18936', 'SMR000518092', 'BB 0300764', 'C74792', 'Q27166749', 'N-[(2H-1,3-benzodioxol-5-yl)methyl]-2,6-dichlorobenzamide', 'STK417030', 'Alda-1', 'Alda-1', '349438-38-6']	323.011599	2.617860000000001	positive	mcebio	pluskal_mce_1D1_A16_id
JKIXLEKBXHMXTN-UHFFFAOYSA-N	JKIXLEKBXHMXTN	CCc1c(O)c(CN2CCCCC2)c2occ(-c3nc4ccccc4s3)c(=O)c2c1	CCc1c(O)c(CN2CCCCC2)c2occ(-c3nc4ccccc4s3)c(=O)c2c1	SZL P1-41	['SZL P1-41', '222716-34-9', '3-(benzo[d]thiazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one', 'SZL-P1-41', '3-(2-Benzothiazolyl)-6-ethyl-7-hydroxy-8-(1-piperidinylmethyl)-4H-1-benzopyran-4-one', '3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one', '3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(piperidin-1-yl)methyl]-4H-chromen-4-one', 'Oprea1_129502', 'SCHEMBL16402486', 'CHEBI:75919', 'BCP20701', 'CCG-2707', 'EX-A5278', 'XIA71634', 'NSC799922', 's9724', 'AKOS001616390', 'CS-5824', 'NSC-799922', '3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one', 'NCGC00371002-01', 'NCGC00371002-02', 'AC-36754', 'BS-51185', 'HY-100237', 'EN300-175078', 'A919781', 'SR-01000456759', 'SR-01000456759-1', 'Q27145634', 'F0308-0829', 'Z275116930', '3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(1-piperidinylmethyl)-4h-chromen-4-one', 'STK887802', 'J3.498.742D', 'SZL P1-41', 'SZL P1-41', '222716-34-9']	420.150764	4.414800000000004	positive	mcebio	pluskal_mce_1D1_A16_id
VHDUUXNHZLBGHQ-XLVZBRSZSA-N	VHDUUXNHZLBGHQ	CN(C(=O)CON=C(c1ccccc1)c1cc2c(cc1)NC1=NC(=O)CN1C2)C1CCCCC1	CN(C(=O)CO/N=C(\c1ccccc1)c1cc2c(cc1)NC1=NC(=O)CN1C2)C1CCCCC1	133718-29-3	['133718-29-3', 'Revizinone', 'Revizinone [INN]', 'r80122', '6208ZO6MLG', 'UNII-6208ZO6MLG', 'N-cyclohexyl-N-methyl-2-[(E)-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)-phenylmethylidene]amino]oxyacetamide', 'R-80122', 'R 80122', 'SCHEMBL27163', 'SCHEMBL7297062', 'CHEMBL2107028', 'r79595', 'N-cyclohexyl-N-methyl-2-[(E)-[(2-oxo-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-7-yl)-phenylmethylidene]amino]oxyacetamide', '(E)-N-Cyclohexyl-N-methyl-2-(((alpha-(1,2,3,5-tetrahydro-2-oxoimidazo(2,1-b)quinazolin-7-yl)benzylidene)amino)oxy)acetamide', 'Acetamide, N-cyclohexyl-N-methyl-2-(((phenyl(1,2,3,5-tetrahydro-2-oxoimidazo(2,1-b)quinazolin-7-yl)methylene)amino)oxy)-, (E)-', '133718-29-3', 'Revizinone', '133718-29-3']	459.22704	2.825660000000001	missing	mcebio	pluskal_mce_1D1_A16_id
LYLFQLCLUXOFOL-UHFFFAOYSA-N	LYLFQLCLUXOFOL	Cc1c(C)[n+](CC(=O)c2ccccc2)cs1	Cc1c(C)[n+](CC(=O)c2ccccc2)cs1	Alagebrium	['Alagebrium', 'Alagebrium cation', 'Alagebrium ion', 'UNII-DGH49JXB1F', 'DGH49JXB1F', '393121-34-1', '4,5-dimethyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium', 'Thiazolium, 4,5-dimethyl-3-(2-oxo-2-phenylethyl)-', 'ALT 711', 'SCHEMBL1820212', 'CHEMBL2111081', 'DTXSID00192550', '2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone', 'DB12497', 'NS00069568', '3-PHENACYL-4,5-DIMETHYLTHIAZOLIUM CHLORIDE', 'Q27276389', '3-phenacyl-4,5-dimethylthiazolium', '341028-37-3', 'Alagebrium chloride', '4,5-Dimethyl-3-(2-oxo-2-phenylethyl)thiazol-3-ium chloride', 'ALT-711', 'ALT711', 'Thiazolium, 4,5-dimethyl-3-(2-oxo-2-phenylethyl)-, chloride', '4,5-Dimethyl-3-(2-oxo-2-phenylethyl)thiazolium chloride', '4,5-Dimethyl-3-(2-oxo-2-phenyl)-chloride', '341028-37-3 (chloride)', '79QS8K2877', '4,5-dimethyl-3-(2-oxo-2-phenylethyl)-thiazol-3-ium chloride', '4,5-dimethyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium chloride', 'Alagebrium chloride (USAN)', 'ALAGEBRIUM CHLORIDE [USAN]', 'UNII-79QS8K2877', 'Alagebrium chloride [USAN:INN]', 'ALT-711,ALAGEBRIUM', 'SCHEMBL33828', 'MLS006010880', 'ALAGEBRIUM CHLORIDE [MI]', 'CHEMBL2107309', 'ALAGEBRIUM CHLORIDE [INN]', 'DTXSID60955648', '2-(4,5-dimethylthiazol-3-ium-3-yl)-1-phenyl-ethanone chloride', 'AMY38142', 'BCP17598', '2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone,chloride', 'MFCD09027398', 'AKOS016009967', 'AC-3507', 'DS-6264', 'HY-106024B', 'SMR004701797', 'CS-0024653', 'FT-0617203', 'A17077', 'D03206', 'Q25717', 'A822078', '4,5-Dimethyl-3-(2-oxo-2-phenyl)-thiazoliumchloride', '4,5-dimethyl-3-(2-oxo-2-phenylethyl)-thiazolium chloride', 'THIAZOLIUM, 4,5-DIMETHYL-3-(2-OXO-2-PHENYLETHYL), CHLORIDE', '2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone;chloride', 'Alagebrium', 'Alagebrium chloride', '341028-37-3']	232.079061	2.3712100000000005	positive	mcebio	pluskal_mce_1D1_A17_id
KOAWAWHSMVKCON-UHFFFAOYSA-N	KOAWAWHSMVKCON	FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12	FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12	JNJ-38877618	['JNJ-38877618', '943540-74-7', 'OMO-1', 'JNJ38877618', '6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline', 'OMO1', 'E0B2IZB5H5', '6-(difluoro(6-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline', '6-(Difluoro-(6-(4-pyridyl)-(1,2,4)triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline', '6-{difluoro[6-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}quinoline', 'Quinoline, 6-(difluoro(6-(4-pyridinyl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)-', 'Omo 1', 'UNII-E0B2IZB5H5', 'OMO 1 [WHO-DD]', 'OMO-1 [WHO-DD]', 'SCHEMBL2492511', 'CHEMBL5095255', 'GTPL10507', 'KOAWAWHSMVKCON-UHFFFAOYSA-N', 'EX-A7784', 'NSC807626', 's8854', 'AKOS040741896', 'NSC-807626', 'SB18875', 'AC-36882', 'example 60 [WO2007075567A1]', 'JNJ-38877618(OMO-1)', 'MS-26047', 'HY-111050', 'CS-0034063', '6-(difluoro(6-(pyridin-4-yl)1,2,4triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline', 'JNJ-38877618', 'JNJ-38877618', '943540-74-7']	374.109151	2.7425300000000004	positive	mcebio	pluskal_mce_1D1_A17_id
PHWXUGHIIBDVKD-UHFFFAOYSA-N	PHWXUGHIIBDVKD	Cc1cc2c(cc1CC(=O)c1c(S(=O)(=O)Nc3c(Cl)c(C)no3)ccs1)OCO2	Cc1cc2c(cc1CC(=O)c1c(S(=O)(=O)Nc3c(Cl)c(C)no3)ccs1)OCO2	Sitaxsentan	['Sitaxsentan', 'Sitaxentan', '184036-34-8', 'TBC-11251', 'N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide', 'TBC11251', 'IPI-1040', 'J9QH779MEM', 'CHEMBL282724', 'DTXSID0057673', 'N-(4-Chloro-3-methyl-5-isoxazolyl)-2-((4,5-(methylenedioxy)-o-toly)acetyl)-3-thiophenesulfonamide', 'N-(4-chloro-3-methyl-5-isoxazolyl)-2-(3,4-(methylenedioxy)-6-methyl)phenylacetyl-3-thiophenesulfonamide', 'TBC 11251', 'Sitaxentan [INN]', 'IPI 1040', 'Sitaxentan [USAN:INN]', 'UNII-J9QH779MEM', 'SITAXSENTAN [MI]', 'Sitaxentan (USAN/INN)', 'SITAXENTAN [USAN]', 'SITAXENTAN [WHO-DD]', '3-Thiophenesulfonamide, N-(4-chloro-3-methyl-5-isoxazolyl)-2-((6-methyl-1,3-benzodioxol-5-yl)acetyl)-', 'N-(4-Chloro-3-methyl-5-isoxazolyl)-2-((2-methyl-4,5-methylenedioxyphenyl)acetyl)thiophene-3-sulfonamide', 'N-(4-Chloro-3-methyl-5-isoxazolyl)-2-((3,4-(methylenedioxy)-6-methylphenyl)acetyl)-3-thiophenesulfonamide', 'SCHEMBL803344', 'GTPL3950', 'DTXCID1031462', 'CHEBI:135736', 'PHWXUGHIIBDVKD-UHFFFAOYSA-N', 'BCP13848', 'Tox21_113725', 'BDBM50058126', 'AKOS016009151', 'CS-0402', 'DB06268', 'SB19551', 'NCGC00253587-01', 'HY-76520', 'TS-07896', 'TBC11251 / TBC-11251', 'CAS-184036-34-8', 'FT-0701871', 'NS00008319', 'D07171', 'A927076', 'EN300-19769327', 'Q905664', 'SR-01000945028', 'SR-01000945028-1', '2-[2-(6-methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thiophene-3-sulfonic acid (4-chloro-3-methyl-isoxazol-5-yl) amide', '2-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thiophene-3-sulfonic acid (4-chloro-3-methyl-isoxazol-5-yl)-amide', '2-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thiophene-3-sulfonic acid (4-chloro-3-methyl-isoxazol-5-yl)-amide (Sitaxsentan)', 'N- (4- chloro- 3- methyl- oxazol- 5- yl)- 2- [2- (6- methylbenzo[1,3]dioxol- 5- yl)acetyl]- thiophene- 3- sulfonamide', 'N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-dioxaindan-5-yl)acetyl]thiophene-3-sulfonamide', 'N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide', 'N-(4-chloro-3-methyl-5-isoxazolyl)-2-[(6-methyl-1,3-benzodioxol-5-yl) acetyl]-3-thiophenesulphonamide', 'N-(4-Chloro-3-methyloxazol-5-yl)-2-[2-(6-methylbenzo[1,3]dioxol-5-yl)acetyl]thiophene-3-sulfonamide', 'DB-065456', 'N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide.', '210421-74-2', 'Sitaxsentan (sodium)', 'Sitaxsentan sodium', 'Sitaxentan sodium', 'Thelin', 'TBC-11251NA', 'Sitaxsentan sodium salt', 'TBC-11251Z', 'Sitaxentan sodium [USAN]', 'TBC-11251 SODIUM', '6V9JH46E20', 'sodium;(4-chloro-3-methyl-1,2-oxazol-5-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide', 'IPI 1040 (sodium);TBC11251 (sodium)', 'sodium (4-chloro-3-methylisoxazol-5-yl)((2-(2-(6-methylbenzo[d][1,3]dioxol-5-yl)acetyl)thiophen-3-yl)sulfonyl)amide', 'SITAXSENTANSODIUM', 'Sitaxentan sodium salt', 'Sodium (4-chloro-3-methyl-1,2-oxazol-5-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide', '3-THIOPHENESULFONAMIDE, N-(4-CHLORO-3-METHYL-5-ISOXAZOLYL)-2-(2-(6-METHYL-1,3-BENZODIOXOL-5-YL)ACETYL)-, SODIUM SALT (1:1)', 'PF-1228305', 'TBC11251 sodium salt', 'Sitaxsentan sodium [USAN]', 'TBC 11251 sodium salt', 'UNII-6V9JH46E20', 'CHEMBL2105740', 'HMS3651J14', 'HMS3749C05', 'SITAXENTAN SODIUM [WHO-DD]', 'AMY16436', 'BCP08362', 'MFCD11040990', 'SITAXENTAN SODIUM [EMA EPAR]', 'SITAXSENTAN SODIUM SALT [MI]', 'AKOS022171691', 'CS-0364', 'SB19552', 'AC-24852', 'AS-16964', 'HY-11103', 'Sitaxentan sodium salt, >=98% (HPLC)', 'sodium 4-chloro-3-methyl-5-(((2-(2-(6-methylbenzo[d][1,3]dioxol-5-yl)acetyl)thiophen-3-yl)sulfonyl)imino)-5H-isoxazol-2-ide', 'sodium,(4-chloro-3-methyl-1,2-oxazol-5-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide', 'FT-0674604', 'S-185', 'SW219294-1', 'J-013795', 'J-524245', 'Q27265587', '(4-chloro-3-methyl-1,2-oxazol-5-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide sodium.', '3-Thiophenesulfonamide, N-(4-chloro-3-methyl-5-isoxazolyl)-2-((6-methyl-1,3-benzodioxol-5-yl)acetyl)-, sodium salt', '4-Chloro-3-methyl-5-(2-(2-(6-methyl-1,3-benzodioxol-5-yl)acetyl)-3-thienylsulfonamido)isoxazole sodium salt', 'N-(4-CHLORO-3-METHYL-1,2-OXAZOL-5-YL)-2-(2-(6-METHYL-2H-1,3-BENZODIOXOL-5-YL)ACETYL)THIOPHENE-3-SULFONAMIDE SODIUM SALT', 'N-(4-Chloro-3-methylisoxazol-5-yl)-2-(2-(6-methylbenzo-[d][1,3]dioxol-5-yl)acetyl)thiophene-3-sulfonamide, sodium salt', 'sodium(4-chloro-3-methylisoxazol-5-yl)((2-(2-(6-methylbenzo[d][1,3]dioxol-5-yl)acetyl)thiophen-3-yl)sulfonyl)amide', 'IPI 1040 (sodium); TBC11251 (sodium)', 'Sitaxsentan', 'Sitaxsentan (sodium)', '210421-74-2']	454.006006	2.3289600000000004	negative	mcebio	pluskal_mce_1D1_A17_id
KLRRGBHZCJLIEL-UHFFFAOYSA-N	KLRRGBHZCJLIEL	CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1	CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1	BMS-833923	['BMS-833923', '1059734-66-5', 'BMS 833923', 'N-(2-Methyl-5-((methylamino)methyl)phenyl)-4-((4-phenylquinazolin-2-yl)amino)benzamide', 'XL139', 'BMS833923', 'BMS-833923 (XL-139)', 'XL-139', 'BMS-833923 free base anhydrous', 'XL 139', '41J7ZJ239R', 'N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide', 'Benzamide, N-[2-methyl-5-[(methylamino)methyl]phenyl]-4-[(4-phenyl-2-quinazolinyl)amino]-', 'N-(2-methyl-5-((methylamino)methyl)phenyl)-4-((4-phenylquinazolin-2-yl)amino)benzamide.', 'BMS-833923 DIMESYLATE MONOHYDRATE', 'XL139 mesylate', 'N-(2-methyl-5-((methylamino)methyl)phenyl)-4-(4-phenylquinazolin-2-ylamino)benzamide', 'UNII-41J7ZJ239R', 'GTPL8202', 'SCHEMBL4138073', 'CHEMBL3545403', 'EX-A789', 'HMS3653O09', 'BCP07837', 'BCP23569', 'MFCD25976660', 'NSC781469', 's7138', 'BMS-833923 [WHO-DD]', 'AKOS026750412', 'CCG-264699', 'CS-1464', 'NSC-781469', 'SB16486', 'NCGC00386301-04', 'NCGC00386301-06', 'AC-33070', 'AS-56170', 'HY-13809', 'BMS-833923 (XL139)', 'FT-0739836', 'SW219814-1', 'J-690018', 'Q27075373', 'DA-35015', 'BMS-833923', 'BMS-833923', '1059734-66-5']	473.22156	4.206120000000003	positive	mcebio	pluskal_mce_1D1_A17_id
OJPLJFIFUQPSJR-INIZCTEOSA-N	OJPLJFIFUQPSJR	CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21	CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21	KK8645V7LE	"['KK8645V7LE', 'RG-4733', 'RO4929097', '847925-91-1', 'RO-4929097', 'Ro 4929097', '(S)-2,2-dimethyl-N1-(6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-N3-(2,2,3,3,3-pentafluoropropyl)malonamide', 'N1-[(7S)-6,7-dihydro-6-oxo-5H-dibenz[b,d]azepin-7-yl]-2,2-dimethyl-N3-(2,2,3,3,3-pentafluoropropyl)propanediamide', 'Rg 4733', 'RG4733', 'UNII-KK8645V7LE', 'n1-((7s)-6,7-dihydro-6-oxo-5h-dibenz(b,d)azepin-7-yl)-2,2-dimethyl-n3-(2,2,3,3,3-pentafluoropropyl)propanediamide', ""Propanediamide, N-((7S)-6,7-dihydro-6-oxo-5H-dibenz(b,d)azepin-7-yl)-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)-"", 'R-4733', 'MLS006011071', 'GTPL7338', 'SCHEMBL1376366', 'CHEMBL4297422', 'CHEBI:86474', 'DTXSID20233833', 'RG 4733 [WHO-DD]', 'BCPP000088', 'EX-A1750', 'BDBM50533417', 'NSC756650', 's1575', 'AKOS027250816', 'CS-0480', 'DB11870', 'NSC-756650', 'NCGC00263162-01', 'NCGC00263162-02', 'AC-33058', 'AS-74989', 'HY-11102', 'SMR004702861', 'NS00072583', 'C76705', 'J-523360', 'Q27088591', ""2,2-dimethyl-N'-[(10S)-9-oxo-8-azatricyclo[9.4.0.0(2),?]pentadeca-1(11),2,4,6,12,14-hexaen-10-yl]-N-(2,2,3,3,3-pentafluoropropyl)propanediamide"", '2,2-dimethyl-N(1)-[(7S)-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-N(3)-(2,2,3,3,3-pentafluoropropyl)propanediamide', ""2,2-dimethyl-N-((S)-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-N'-(2,2,3,3,3-pentafluoro-propyl)-malonamide"", ""2,2-dimethyl-N-[(10S)-9-oxo-8-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide"", ""N-((7S)-6,7-Dihydro-6-oxo-5H-dibenz(b,d)azepin-7-yl)-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)-propanediamide"", 'PROPANEDIAMIDE, N1-((7S)-6,7-DIHYDRO-6-OXO-5H-DIBENZ(B,D)AZEPIN-7-YL)-2,2-DIMETHYL-N3-(2,2,3,3,3-PENTAFLUOROPROPYL)-', 'KK8645V7LE', 'RO4929097', '847925-91-1']"	469.142483	2.9876600000000018	both	mcebio	pluskal_mce_1D1_A17_id
XFYYQDHEDOXWGA-UHFFFAOYSA-N	XFYYQDHEDOXWGA	O=C(O)CCC(=O)Nc1ncc(Br)cc1	O=C(O)CCC(=O)Nc1ncc(Br)cc1	Bikinin	['Bikinin', '188011-69-0', '4-((5-Bromopyridin-2-yl)amino)-4-oxobutanoic acid', '4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid', 'Abrasin', 'N-(5-Bromo-pyridin-2-yl)-succinamic acid', 'n-(5-bromopyridin-2-yl)succinamic acid', '4-(5-bromopyridin-2-ylamino)-4-oxobutanoic acid', 'MLS000035661', 'Bikinin; Abrasin', 'SX2', 'Oprea1_146293', 'Oprea1_780518', 'CBDivE_002953', 'IFLab1_000935', 'SCHEMBL3396223', 'Bikinin, >=98% (HPLC)', 'CHEMBL1236104', 'DTXSID20349448', 'XFYYQDHEDOXWGA-UHFFFAOYSA-N', 'HMS1414K11', 'HMS2304N16', 'HMS3604I06', 'BCP15563', 'EX-A2260', 'MFCD00116442', 'AKOS000301136', 'Bikinin - CAS 188011-69-0', 'CCG-234404', 'CS-3782', 'DB08578', 'AC-32948', 'AS-16934', 'HY-12524', 'SMR000009137', 'B4826', 'NS00068246', 'S7722', 'EN300-235731', 'F51036', '3-[(5-bromopyridin-2-yl)carbamoyl]propanoic acid', '4-[(5-Bromo-2-pyridyl)amino]-4-oxobutyric Acid', 'SR-01000417203', '4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid', '4-[(5-bromo-2-pyridyl)amino]-4-oxo-butanoic acid', 'SR-01000417203-1', 'Q27097782', 'F0216-0029', 'STK005425', 'Bikinin', 'Bikinin', '188011-69-0']	271.979654	1.26679	both	mcebio	pluskal_mce_1D1_A17_id
DKORMNNYNRPTBJ-UHFFFAOYSA-N	DKORMNNYNRPTBJ	Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1	Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1	TMC353121	['TMC353121', '857066-90-1', 'TMC-353121', '2-[[6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol', '538EBT31Z1', '2-[[6-[[[2-(3-Hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(morpholin-4-yl)propyl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol', '2-((6-(((2-(3-hydroxypropyl)-5-methylphenyl)amino)methyl)-2-((3-morpholinopropyl)amino)-1H-benzo[d]imidazol-1-yl)methyl)-6-methylpyridin-3-ol', '2-[[6-[[[2-(3-Hydroxypropyl)-5-Methylphenyl]amino]methyl]-2-[[3-(4-Morpholinyl)propyl]amino]-1h-Benzimidazol-1-Yl]methyl]-6-Methyl-3-Pyridinol', 'UNII-538EBT31Z1', 'C32H42N6O3', '2-((6-(((2-(3-HYDROXYPROPYL)-5-METHYLPHENYL)AMINO)METHYL)-2-((3-(MORPHOLIN-4-YL)PROPYL)AMINO)BENZIMIDAZOL-1-YL)METHYL)-6-METHYLPYRIDIN-3-OL', 'CID 11249932', 'SCHEMBL540713', 'CHEMBL408963', 'TM-3', 'DTXSID10235008', 'AKOS030526935', 'CS-0682', 'NCGC00379057-01', 'NCGC00379057-02', 'HY-11097', 'MS-30170', 'F84821', 'A914642', 'Q27261082', '3-PYRIDINOL, 2-((6-(((2-(3-HYDROXYPROPYL)-5-METHYLPHENYL)AMINO)METHYL)-2-((3-(4-MORPHOLINYL)PROPYL)AMINO)-1H-BENZIMIDAZOL-1-YL)METHYL)-6-METHYL-', 'TMC 353121;TMC-353121', 'TMC353121', 'TMC353121', '857066-90-1']	558.331839	2.547640000000001	both	mcebio	pluskal_mce_1D1_A17_id
SWMDAPWAQQTBOG-UHFFFAOYSA-N	SWMDAPWAQQTBOG	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(-n2cnc(C)n2)nc1	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(-n2cnc(C)n2)nc1	Fostemsavir	['Fostemsavir', '864953-29-7', 'BMS-663068', 'BMS 663068', 'BMS-663068 free acid', 'Fostemsavir [USAN]', 'Fostemsavir(BMS-663068)', '97IQ273H4L', '864953-29-7(free base)', 'Fostemsavir (USAN)', '[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', 'BMS663068', 'Piperazine, 1-benzoyl-4-((4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)oxoacetyl)-', '({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonic acid', '(3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl dihydrogen phosphate', 'UNII-97IQ273H4L', 'fostemsavir & N6', '[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', '1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)-', '1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-[(phosphonooxy)methyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-', 'GSK3684934', 'fostemsavir & PG16', 'fostemsavir & 4Dm2m', 'fostemsavir & VRC03', 'fostemsavir & CH106', 'fostemsavir & 35O22', 'fostemsavir & PGT128', 'FOSTEMSAVIR [MI]', 'FOSTEMSAVIR [INN]', 'fostemsavir & 3BNC117', 'fostemsavir & PG16-iMab', 'FOSTEMSAVIR [WHO-DD]', 'fostemsavir & PGT128-iMab', 'fostemsavir & VRC07-523', 'SCHEMBL754395', 'Fostemsavir; BMS-663068', 'CHEMBL3301594', 'GTPL11100', 'DTXSID40235596', 'fostemsavir & NIH45-46G54W', 'BCP13226', 'EX-A1973', 'BMS-626529 & 4Dm2m', 'HY-15440A', 's7220', 'AKOS025396430', 'BMS-626529 & PG16-iMab', 'CS-1059', 'DB11796', 'SB11250', 'BMS-626529 & PGT128-iMab', 'BMS626-529 & VRC03', 'GSK-3684934', 'BMS-626529 & N6', 'BMS-626529 & PG16', 'compound 35 [PMID: 29271653]', 'NCGC00510187-01', 'AC-30663', 'BMS-626529 & PGT128', 'BMS-626529 & CH106', 'BMS-626529 & 3BNC117', 'NS00071059', 'BMS-626529 & 35O22', 'BMS-626529 & VRC07-523', 'BMS626-529 & NIH45-46G54W', 'D10707', 'A863152', 'EN300-20207550', 'Q17001240', '(3-((4-Benzoyl-1-piperazinyl)(oxo)acetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo(2,3-c)pyridin-1-yl)methyl dihydrogen phosphate', '(3-((4-BENZOYLPIPERAZIN-1-YL)-OXOACETYL)-4-METHOXY- 7-(3-METHYL-1H-1,2,4-TRIAZOL-1-YL)-1H-PYRROLO(2,3-C)PYRIDIN- 1-YL)METHYL DIHYDROGEN PHOSPHATE', '1-(4-Benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-[(phosphonooxy)methyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-ethanedione', 'Rukobia', 'BMS-663038', 'Fostemsavir', 'Fostemsavir', '864953-29-7']	583.158047	-0.0768499999999993	both	mcebio	pluskal_mce_1D1_A17_id
FUZYTVDVLBBXDL-SECBINFHSA-N	FUZYTVDVLBBXDL	NC(=O)C1CCCc2c1[nH]c1c2cc(Cl)cc1	NC(=O)[C@@H]1CCCc2c1[nH]c1c2cc(Cl)cc1	848193-69-1	['848193-69-1', '(R)-selisistat', 'EX-527 (R-enantiomer)', '(R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide', 'Selisistat R-enantiomer', 'Selisistat, (R)-', '(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide', 'EX-527 R-enantiomer', 'CHEMBL2312289', 'CHEBI:90370', 'N4L745VB64', 'EX-527(R)', '1H-Carbazole-1-carboxamide, 6-chloro-2,3,4,9-tetrahydro-, (1R)-', 'EX-527 (S)', 'EX-527 (R)', 'EX-527 (R)-enantiomer', 'UNII-N4L745VB64', 'SCHEMBL1874310', 'BDBM50425824', 'EX-242', 'HY-15452B', 'AKOS025404919', '(R)-EX-527', 'CS-3575', 'MS-23522', 'Q27162493', '848193-69-1', 'Selisistat R-enantiomer', '848193-69-1']	248.071641	2.18866	negative	mcebio	pluskal_mce_1D1_A17_id
KPRTURMJVWXURQ-UHFFFAOYSA-N	KPRTURMJVWXURQ	CCOP(=O)(Cc1ccc(C(=O)Nc2c(C#N)cc(Br)cc2)cc1)OCC	CCOP(=O)(Cc1ccc(C(=O)Nc2c(C#N)cc(Br)cc2)cc1)OCC	Ibrolipim	['Ibrolipim', '133208-93-2', 'NO-1886', 'Lipoprotein Lipase Activator', 'OPF 009', 'OPF-009', 'Diethyl (4-((4-bromo-2-cyanophenyl)carbamoyl)benzyl)phosphonate', 'Phosphonic acid, [[4-[[(4-bromo-2-cyanophenyl)amino]carbonyl]phenyl]methyl]-, diethyl ester', 'Phosphonic acid, ((4-(((4-bromo-2-cyanophenyl)amino)carbonyl)phenyl)methyl)-, diethyl ester', 'Diethyl 4-((4-bromo-2-cyanophenyl)carbamoyl)benzylphosphonate', '07H1561618', 'diethyl 4-[(4-bromo-2-cyanoanilino)carbonyl]benzylphosphonate', 'Diethyl 4-[(4-bromo-2-cyanophenyl)carbamoyl]benzylphosphonate', 'Ibrolipim [USAN:INN]', '4-Diethoxyphosphorylmethyl-N-(4-bromo-2-cyanophenyl)benzamide', 'NO 1886', 'Diethyl [4-[(4-bromo-2-cyanophenyl)carbamoyl]benzyl]phosphonate', 'Ibrolipim [USAN]', 'UNII-07H1561618', 'IBROLIPIM [INN]', 'N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide', 'Ibrolipim (USAN/INN)', 'MLS006011667', 'CHEMBL34234', 'SCHEMBL493918', 'OPF009', 'DTXSID20157989', 'KPRTURMJVWXURQ-UHFFFAOYSA-N', 'AKOS005067076', 'SS-3273', 'NCGC00481428-01', 'SMR002529695', 'HY-117549', 'CS-0066427', 'NS00116048', 'D03747', 'D83803', 'J-006332', 'Q5984863', '4-diethoxyphosphinoylmethyl-N-(4-bromo-2-cyanophenyl)benzamide', 'Diethyl4-((4-bromo-2-cyanophenyl)carbamoyl)benzylphosphonate', 'Diethyl  (4-((4-bromo-2-cyanophenyl)carbamoyl)benzyl)phosphonate', 'diethyl 4-[N-(4-bromo-2-cyanophenyl)carbamoyl]benzylphosphonate', 'Ibrolipim', 'Ibrolipim', '133208-93-2']	450.034406	4.794440000000004	both	mcebio	pluskal_mce_1D1_A17_id
OHDXDNUPVVYWOV-UHFFFAOYSA-N	OHDXDNUPVVYWOV	CNCc1ccccc1Sc1cccc2ccccc12	CNCc1ccccc1Sc1cccc2ccccc12	IFN alpha-IFNAR-IN-1	['IFN alpha-IFNAR-IN-1', '844882-93-5', 'IFN-alpha', 'CHEMBL1617534', 'DNDI1417107', 'N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine', 'Methyl-[2-(naphthalen-1-ylsulfanyl)-benzyl]-amine', 'IFNAR-IN-1', 'C18H17NS', 'N-methyl-1-(2-(naphthalen-1-ylthio)phenyl)methanamine', 'EX-A8032', 'BDBM50014088', 'AKOS005066179', 'HY-12836', 'A915034', 'BENZENEMETHANAMINE, N-METHYL-2-(1-NAPHTHALENYLTHIO)-', 'N-Methyl-2-(1-naphthylthio)benzenemethaneamine', 'BENZENEMETHANAMINE,N-METHYL-2-(1-NAPHTHALENYLTHIO)-', '2070014-98-9', 'IFN alpha-IFNAR-IN-1 (hydrochloride)', 'IFN alpha-IFNAR-IN-1 hydrochloride', 'N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine;hydrochloride', 'HY-12836A', 'IFN-alpha/IFNAR-IN-1 hydrochloride', 'CS-4602', 'MS-24645', 'F85225', 'IFN alpha-IFNAR-IN-1', 'IFN alpha-IFNAR-IN-1 (hydrochloride)', '2070014-98-9']	279.108171	4.011250000000003	positive	mcebio	pluskal_mce_1D1_A18_id
MLDQTQOMWDNTNN-UHFFFAOYSA-N	MLDQTQOMWDNTNN	COc1c(C(=O)NC(=O)Nc2cc(C(F)(F)F)c(-c3ccccc3)cc2)cncc1	COc1c(C(=O)NC(=O)Nc2cc(C(F)(F)F)c(-c3ccccc3)cc2)cncc1	S1P1 Agonist III	"['S1P1 Agonist III', '1324003-64-6', 'TC-G 1006', 'S1P1 Agonist 8', 'CHEMBL1938952', ""4-Methoxy-N-[[[2-trifluoromethyl[1,1'-biphenyl]-4-yl]amino]carbonyl]-3-pyridinecarboxamide"", '4-methoxy-N-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide', 'S1P1-agonist-III', 'SCHEMBL20101626', 'MLDQTQOMWDNTNN-UHFFFAOYSA-N', 'ZCC00364', '4-methoxy-N-(2-(trifluoromethyl)biphenyl-4-ylcarbamoyl)nicotinamide', 'BDBM50361891', 'AKOS024458323', 'CS-4219', 'NCGC00379192-01', 'AS-82404', 'HY-12835', 'FT-0710784', 'F85176', 'A909333', ""4-Methoxy-N-[[[2-trifluoromethyl)[1,1'-biphenyl]-4-yl]amino]carbonyl]-3-pyridinecarboxamide"", 'DA-39190', '1-[2-(Trifluoromethyl)-4-biphenylyl]-3-(4-methoxy-3-pyridylcarbonyl)urea', 'S1P1 Agonist III', 'S1P1 Agonist III', '1324003-64-6']"	415.114376	3.4054400000000014	both	mcebio	pluskal_mce_1D1_A18_id
AFPMVLVIYVAFSP-UHFFFAOYSA-N	AFPMVLVIYVAFSP	Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1	Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1	PHT-7.3	['PHT-7.3', '1614225-93-2', 'CHEMBL4528582', '4-(1,3-dioxan-2-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phthalazin-1-one', 'CID 76287542', 'SCHEMBL15811565', 'AKOS040734632', 'MS-27750', 'HY-128590', 'CS-0095962', 'PHT-7.3', 'PHT-7.3', '1614225-93-2']	433.146013	4.109540000000004	positive	mcebio	pluskal_mce_1D1_A18_id
QZMAOGLWCNTFCG-UHFFFAOYSA-N	QZMAOGLWCNTFCG	CC(C)CCNC(=O)c1cc2c(cc1)n(C1CCC(O)CC1)c(Nc1n[nH]c3c1cc(-c1ccccc1OC(F)(F)F)cc3)n2	CC(C)CCNC(=O)c1cc2c(cc1)n(C1CCC(O)CC1)c(Nc1n[nH]c3c1cc(-c1ccccc1OC(F)(F)F)cc3)n2	IRAK inhibitor 4	['IRAK inhibitor 4', '1012104-68-5', 'IRAK inhibitor 4 (trans)', 'IRAK inhibitor 4 trans', '1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide', 'C33H35F3N6O3', 'TRANS-IRAK INHIBITOR 4', 'SCHEMBL2031737', 'SCHEMBL23683364', 'DTXSID40647337', 'QZMAOGLWCNTFCG-UHFFFAOYSA-N', 'BCP26327', 'HY-13278A', 'AKOS030526198', 'AKOS032944993', 'BCP9000040', 'CS-0606', 'CS-3473', 'NCGC00390557-01', 'HY-13278', 'MS-30782', 'MS-30783', 'F85076', '1-((1r,4r)-4-hydroxycyclohexyl)-N-isopentyl-2-(5-(2-(trifluoromethoxy)phenyl)-1H-indazol-3-ylamino)-', '1-(4-Hydroxycyclohexyl)-N-(3-methylbutyl)-2-({5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl}amino)-1H-benzimidazole-5-carboxamide', '1-(4-hydroxycyclohexyl)-N-isopentyl-2-((5-(2-(trifluoromethoxy)phenyl)-1H-indazol-3-yl)amino)-1H-benzo[d]imidazole-5-carboxamide', 'IRAK inhibitor 4', 'IRAK inhibitor 4 (trans)', None]	620.272274	4.958500000000004	both	mcebio	pluskal_mce_1D1_A18_id
XMRGQUDUVGRCBS-HXUWFJFHSA-N	XMRGQUDUVGRCBS	CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1	CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1	NBI-74330	['NBI-74330', 'CHEMBL1077819', '855527-92-3 (R-isomer)', '(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide', 'N-[(1R)-1-[3-(4-Ethoxyphenyl)-3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(3-pyridinylmethyl)-3-(trifluoromethyl)benzeneacetamide', 'SCHEMBL22965110', 'XMRGQUDUVGRCBS-HXUWFJFHSA-N', 'BDBM50310502', 'CID 45784923', 'HY-15320', 'C16501', 'N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide', 'NBI 74330;NBI74330', '855527-92-3', 'NBI-74330', 'NBI-74330', '855527-92-3']	605.205003	5.665010000000006	both	mcebio	pluskal_mce_1D1_A18_id
LIDOPKHSVQTSJY-VMEIHUARSA-N	LIDOPKHSVQTSJY	CCCC(NC(=O)C(C#N)=Cc1nc(Br)ccc1)c1ccccc1	CCC[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1	856243-80-6	['856243-80-6', 'Degrasyn', 'WP1130', 'Degrasyn (WP1130)', '(S,E)-3-(6-bromopyridin-2-yl)-2-cyano-N-(1-phenylbutyl)acrylamide', 'WP-1130', 'WP1130(Degrasyn)', 'CHEMBL1923233', '(2E)-3-(6-Bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]-2-propenamide', 'WP 1130', '(E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide', 'Degrasyn; WP1130', 'MLS006011196', 'SCHEMBL882501', 'SCHEMBL1317674', 'DTXSID50459281', 'LIDOPKHSVQTSJY-VMEIHUARSA-N', 'EX-A2048', 'BDBM50437695', 'MFCD18839228', '(2E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide', 'AKOS027301515', 'CCG-206523', 'CS-0483', 's11144', 'AC-28415', 'BS-17736', 'HY-13264', 'SMR004702965', 'S2243', 'SW219459-1', 'EN300-21040364', 'Z2312381828', 'WP1130 - Adooq Bioscience', '856243-80-6', 'Degrasyn', '856243-80-6']	383.063324	4.299260000000003	negative	mcebio	pluskal_mce_1D1_A18_id
CPYTVBALBFSXSH-UHFFFAOYSA-N	CPYTVBALBFSXSH	O=C(Nc1nn(Cc2c(C(F)(F)F)cc(O)cc2)cc1)c1c(F)cccc1F	O=C(Nc1nn(Cc2c(C(F)(F)F)cc(O)cc2)cc1)c1c(F)cccc1F	GSK-7975A	['GSK-7975A', '1253186-56-9', '2,6-difluoro-N-(1-(4-hydroxy-2-(trifluoromethyl)benzyl)-1H-pyrazol-3-yl)benzamide', '2,6-difluoro-N-[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide', 'CHEMBL4570175', 'SCHEMBL705705', 'GSK7975A', 'GTPL10088', 'BDBM50575335', 'AKOS040741814', 'CS-8058', 'SB19206', '2,6-difluoro-N-(1-{[4-hydroxy-2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-yl)benzamide', 'NCGC00402346-02', 'BS-44817', 'HY-12507', 'example 36 [US20120053150A1]', 'E73436', 'A16931', 'GSK-7975A', 'GSK-7975A', '1253186-56-9']	397.084968	3.179150000000001	both	mcebio	pluskal_mce_1D1_A18_id
LBPKYPYHDKKRFS-UHFFFAOYSA-N	LBPKYPYHDKKRFS	Cc1nc(-c2c(-c3nc4c(cc3)nccc4)cn[nH]2)ccc1	Cc1nc(-c2c(-c3nc4c(cc3)nccc4)cn[nH]2)ccc1	RepSox	['RepSox', '446859-33-2', '2-(3-(6-Methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-naphthyridine', 'ALK5 Inhibitor II', 'ALK5 Inhibitor', 'SJN 2511', 'E-616452', 'C17H13N5', '2-[3-(6-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridine', 'RepSox (GMP)', 'Alk 5 Inhibitor II', '2-[5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,5-naphthyridine', 'SJN-2511', 'RepsoxALK5 Inhibitor II', 'GW786460X', 'CHEMBL185238', '1,5-Naphthyridine, 2-[3-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-', '2-(3-(6-Methylpyridine-2-yl)-1H-pyrazol-4-yl)-1,5-naphthyridine', '2-[3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,5-naphthyridine', '2-(3-(6-methyl-2-pyridinyl)-1h-pyrazol-4-yl)-1,5-naphthyridine', '1vjy', 'E 616452', 'JT8ZW3H2ST', 'MLS006011123', 'SCHEMBL144632', 'RepSox (ALK5 Inhibitor II)', 'SCHEMBL16969100', 'RepSox, >=98% (HPLC)', 'DTXSID80332295', 'CHEBI:190969', 'LBPKYPYHDKKRFS-UHFFFAOYSA-N', 'HMS2043P13', 'HMS3261N03', 'HMS3653M19', 'AMY20099', 'BCP04103', 'EX-A2879', 'Tox21_500541', 'BDBM50151347', 'HB3301', 'HY-13012G', 'MFCD09037561', 'NSC756354', 's7223', 'AKOS016009677', 'BCP9000274', 'CCG-221845', 'CS-1321', 'NSC-756354', 'NCGC00242054-01', 'NCGC00242054-02', 'NCGC00242054-03', 'NCGC00242054-17', 'NCGC00261226-01', 'AC-28395', 'AS-16653', 'HY-13012', 'SMR004702903', 'BCP0726000102', 'CS-0617970', 'FT-0759246', 'R0224', 'SW212662-2', 'AB01092249-01', 'GW786460X (616452)', 'J-507645', '3-(2-CARBOXYETHYL)-2,5-DIMETHYLBENZOXAZOLIUMBROMIDE', '2-(3-(6-Methylpyridine-2-yl)-1H-pyr azol-4-yl)-1,5-naphthyridine', '2-[3-(6-Methyl-pyridin-2-yl)-1H-pyrazol-4-yl]-[1,5]naphthyridine', 'Alk 5 Inhibitor II (2-[3-(6-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridine)', 'E-616452;SJN 2511;E616452;SJN2511;E 616452;SJN-2511', 'TGF-beta RI kinase inhibitor II (2-[3-(6-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridine)', 'ALK5 Inhibitor II hydrochloride', 'DA-42419', 'J3.496.867E', '2-[3-(6-Methyl-2-pyridyl)-1H-pyrazole-4-yl]-1,5-naphthyridine', 'E-616452; SJN 2511', 'RepSox', 'RepSox', '446859-33-2']	287.117095	2.14715	positive	mcebio	pluskal_mce_1D1_A18_id
UJGTUKMAJVCBIS-UHFFFAOYSA-N	UJGTUKMAJVCBIS	Cc1c(-c2ccc(S(C)(=O)=O)cc2)ccc(OCc2nnc(SC3CCCC3)n2-c2cnccc2)c1	Cc1c(-c2ccc(S(C)(=O)=O)cc2)ccc(OCc2nnc(SC3CCCC3)n2-c2cnccc2)c1	NMS-873	"['NMS-873', '1418013-75-8', ""3-(3-(cyclopentylthio)-5-(((2-methyl-4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)oxy)methyl)-4h-1,2,4-triazol-4-yl)pyridine"", 'NMS 873', 'NMS873', 'CHEMBL2311578', '3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine', ""3-(3-(cyclopentylthio)-5-(((2-methyl-4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)oxy)methyl)-4H-1,2,4-triazol-4-yl)pyridine."", ""3-[3-(cyclopentylsulfanyl)-5-[({4'-methanesulfonyl-2-methyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-4H-1,2,4-triazol-4-yl]pyridine"", ""3-[3-Cyclopentylsulfanyl-5-(4'-methanesulfonyl-2-methyl- biphenyl-4-yloxymethyl)-[1,2,4]triazol-4-yl]-pyridine"", 'NM S873', 'Y6Y', 'SCHEMBL21981200', 'EX-A353', 'HMS3653I08', 'HMS3744C07', 'BCP08666', 'BDBM50424917', 'MFCD28009371', 'NSC794522', 'NSC852513', 's7285', 'AKOS026750235', 'CCG-269859', 'CS-2038', 'NSC-794522', 'NSC-852513', 'SB19506', 'NCGC00371131-03', 'NCGC00371131-09', 'NCGC00371131-12', ""3-[3-Cyclopentylsulfanyl-5-(4'-methanesulfonyl-2-methylbiphenyl-4-yloxymethyl)-[1,2,4]triazol-4-yl]-pyridine"", 'AC-32772', 'AS-16567', 'HY-15713', 'NMS-873, >=98% (HPLC)', 'FT-0700195', 'SW219853-1', 'J-007557', ""3-[3-(cyclopentylthio)-5-[[[2-methyl-4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]oxy]methyl ]-4H-1,2,4-triazol-4-yl]-Pyridine"", ""3-[3-(Cyclopentylthio)-5-[[[2-methyl-4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]oxy]methyl]-4H-1,2,4-triazol-4-yl]pyridine"", 'DA-45116', ""3-(3-(cyclopentylthio)-5-((2-methyl-4'-(methylsulfonyl)biphenyl-4-yloxy)methyl)-4H-1,2,4-triazol-4-yl)pyridine"", ""3-[[2-Methyl-4'-(methylsulfonyl)-4-biphenylyloxy]methyl]-4-(3-pyridyl)-5-(cyclopentylthio)-4H-1,2,4-triazole"", 'NMS-873', 'NMS-873', '1418013-75-8']"	520.160283	4.297040000000004	positive	mcebio	pluskal_mce_1D1_A18_id
XJGZGUSMZSXHJI-UHFFFAOYSA-N	XJGZGUSMZSXHJI	CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1	CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1	1,1'-diheptyl-4,4'-bipyridinium	"[""1,1'-diheptyl-4,4'-bipyridinium"", '47503-76-4', '1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium', 'NCGC00024817-01', 'Tocris-0839', 'SCHEMBL1305855', 'CHEMBL1314130', 'XJGZGUSMZSXHJI-UHFFFAOYSA-', 'DTXSID50275781', 'AKOS001586697', 'NCGC00024817-02', '1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium dibromide', '6681-76-1', 'InChI=1/C24H38N2/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18H2,1-2H3/q+2', 'Heptyl viologen', 'BBL004171', 'STK396656', '6159-05-3', 'DHBP (dibromide)', 'DHBP dibromide', ""1,1'-Diheptyl-4,4'-bipyridinium dibromide"", ""1,1'-Diheptyl-[4,4'-bipyridine]-1,1'-diium bromide"", 'Diheptylviologen dibromide', ""4,4'-Bipyridinium, 1,1'-diheptyl-, dibromide"", ""1,1'-di-n-Heptyl-4,4'-bipyridinium dibromide"", '1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium;dibromide', '1,1-DI-N-HEPTYL-4,4-BIPYRIDINIUM DIBROMIDE', 'C24H38Br2N2', 'SR-01000396821', 'SCHEMBL598489', 'DTXSID90889503', 'HMS3266J14', 'HMS3411P05', 'HMS3675P05', 'HMS3885E21', 'EINECS 228-178-7', 'MFCD00011997', 'AKOS002529411', 'CCG-269805', 'CS-6966', 'AS-68371', 'HY-101237', ""N,N'-Diheptyl-4,4'-bipyridinium dibromide"", 'D1593', ""N, N'-diheptyl-4,4'-bipyridinium dibromide"", 'C75892', ""1,1'-Diheptyl-4,4'-bipyridinium dibromide, 97%"", ""1,1'-DI-N-HEPTYL-4,4'-BIPYRIDINIUM DIBRO"", 'SR-01000396821-2', ""1,1'-diheptyl-4,4'-bipyridine-1,1'-diium bromide"", ""4,4'-Bipyridinium, 1,1'-diheptyl-, bromide (1:2)"", ""1,1'-DIHEPTYL-[4,4'-BIPYRIDINE]-1,1'-DIIUM DIBROMIDE"", ""1,1'-Diheptyl-4,4'-bipyridinium Dibromide [for Electrochromic Material]"", ""1,1'-Diheptyl-4,4'-bipyridinium Dibromide, [for Electrochromic Material]"", ""1,1'-diheptyl-4,4'-bipyridinium"", 'DHBP (dibromide)', '6159-05-3']"	354.302402	5.489380000000006	positive	mcebio	pluskal_mce_1D1_A18_id
ZCBUQCWBWNUWSU-SFHVURJKSA-N	ZCBUQCWBWNUWSU	CN(C)CC1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12	CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12	Ruboxistaurin	['Ruboxistaurin', '169939-94-0', 'LY-333531', 'Ruboxistaurin [INN]', 'LY 333531', 'LY333531', '721809WQCP', 'K00587a', '13-((Dimethylamino)methyl)-10,11,14,15-tetrahydro-4,9:16,21-dimetheno-1H,13H-dibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecene-1,3(2H)-dione', '(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione', 'CHEMBL432130', '(9S)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione', '9H,18H-5,21:12,17-Dimethenodibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecine-18,20(19H)-dione, 9-((dimethylamino)methyl)-6,7,10,11-tetrahydro-, (9S)-', 'UNII-721809WQCP', '(9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIA ZACYCLOHEXADECINE-18,20-DIONE', '9H,18H-5,21:12,17-Dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione, 9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-, (9S)-', 'LY4', '1uu3', 'RUBOXISTAURIN [MI]', 'LY333531;LY-333531;LY 333531', 'Ruboxistaurin; LY333531', 'RUBOXISTAURIN [VANDF]', 'CHEMBL91829', 'RUBOXISTAURIN [MART.]', 'RUBOXISTAURIN [WHO-DD]', 'cid_153999', 'GTPL5263', 'SCHEMBL2496701', 'BDBM17055', 'DTXSID00168775', 'EX-A2313', 'BDBM50128281', 'NSC800873', 'DB11829', 'NSC-800873', 'ZACYCLOHEXADECINE-18,20-DIONE', '(9S)-9-((Dimethylamino)methyl)-6,7,10,11-tetrahydro-9H,19H-5,21:12,17-dimethenodibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecene-18,20-dione', '(S)-9-[(Dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione', 'AC-35844', 'HY-10195', 'MS-28648', 'CS-0002500', 'LY-333,531', 'NS00069260', 'A902568', 'Q7376181', '(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1;{7,14}.0;{2,6}.0;{8,13}.0;{22,27}]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione', '(9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIA', '18-dimethylaminomethyl-(18S)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione; methane sulphonic acid salt', '(9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIAZACYCLOHEXADECINE-18,20-DIONE', 'A12399', '169939-93-9', 'Ruboxistaurin (hydrochloride)', 'Ruboxistaurin Hydrochloride', 'LY 333531 hydrochloride', 'LY-333531 hydrochloride', 'LY333531 Hydrochloride', '6496V4OCZN', 'Ruboxistaurin HCl', '(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;hydrochloride', '(9S)-9-((Dimethylamino)methyl)-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-di(metheno)dibenzo(E,k)pyrrolo(3,4-H)(1,4,13)oxadiazacyclohexadecine-18,20(19H)-dione hydrochloride', 'Ruboxistaurin (mesylate)', 'UNII-6496V4OCZN', 'LY333531 HCl', 'LY333531Hydrochloride', 'LY333531 mesylate;LY-333531 mesylate;LY 333531 mesylate', 'C28H28N4O3.HCl', 'LY-333,531 Hydrochloride', 'SCHEMBL17417192', 'LY-333,531 . hydrochloride', 'HB0393', 'HY-10195B', 's7663', 'AKOS024458316', 'CCG-269737', 'CS-5840', 'RUBOXISTAURIN HYDROCHLORIDE [MI]', 'RUBOXISTAURIN HYDROCHLORIDE [WHO-DD]', 'A12136', 'A16604', 'M02052', 'A899405', 'Q27263726', '(7S)-7-((Dimethylamino)methyl)-22,25-dihydro-11H,21H,31H-6-oxa-1,3(3,1)-diindola-2(3,4)-pyrrolacyclononaphane-22,25-dione hydrochloride', '(9S)-9-[(Dimethylamino)methyl]-6,7, 10,11-tetrahydro-9H,18H-5,21:12,17-dimethenodibenz o[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecin e-18,20(19H)-dione hydrochloride', '(9S)-9-[(Dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-Dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione Hydrochloride', '(9S)-9-[(DiMethylaMino)Methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-DiMethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione Hydrochloride;LY333531 Hydrochloride', '13-((Dimethylamino)methyl)-10,11,14,15-tetrahydro-4,9:16,21-dimetheno-1H,13H-dibenzo(e,k)pyrrolo(3,4-h)(1,4,13) oxadiazacyclohexadecene-1,3(2H)-dione hydrochloride', '9H,18H-5,21:12,17-Dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione, 9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-, (9S)- hydrochloride', 'LY333531 (hydrochloride)', 'Ruboxistaurin', 'Ruboxistaurin (hydrochloride)', '169939-93-9']	468.216141	2.547440000000001	positive	mcebio	pluskal_mce_1D1_A19_id
PQXINDBPUDNMPE-UHFFFAOYSA-N	PQXINDBPUDNMPE	O=C(NCCCn1ccnc1)c1noc(-c2ccco2)c1	O=C(NCCCn1ccnc1)c1noc(-c2ccco2)c1	SKL2001	['SKL2001', '909089-13-0', 'SKL 2001', '5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-1,2-oxazole-3-carboxamide', 'SKL2001 free base', 'N-(3-(1H-imidazol-1-yl)propyl)-5-(furan-2-yl)isoxazole-3-carboxamide', 'Wnt Agonist II', 'SKL-2001', 'SCHEMBL1178443', 'PQXINDBPUDNMPE-UHFFFAOYSA-N', 'BCP19782', 'EX-A1997', 'MFCD14733081', 's8320', 'AKOS001805044', 'CCG-127889', 'NCGC00386690-01', 'AC-32990', 'BS-17843', 'HY-101085', 'CS-0020797', 'EU-0057179', 'VU0109076-2', 'Z220676138', '5-furan-2-yl-isoxazole-3-carboxylic acid (3-imidazol-1-yl-propyl)-amide', 'SKL2001', 'SKL2001', '909089-13-0']	286.10659	1.51647	positive	mcebio	pluskal_mce_1D1_A19_id
PBVNUQPAJSEMCN-UHFFFAOYSA-N	PBVNUQPAJSEMCN	O=S1(=O)CCN(Cc2cc(NCC3CCOCC3)c3[nH]c(-c4ccccc4)cc3c2)CC1	O=S1(=O)CCN(Cc2cc(NCC3CCOCC3)c3[nH]c(-c4ccccc4)cc3c2)CC1	SCHEMBL1897985	['SCHEMBL1897985', 'CHEMBL4803005', 'NCGC00390346-01', '1383718-29-3', 'NecroX-5', 'Necrox-5 (methanesulfonate)', 'NecroX-5 mesylate', '1383718-29-3 (mesylate)', '5-[(1,1-Dioxido-4-thiomorpholinyl)methyl]-2-phenyl-N-[(tetrahydro-2H-pyran-4-yl)methyl]-1H-indol-7-amine dimesylate', 'Necrosis inhibitor', 'Necrox-5 methanesulfonate', 'CHEMBL4758266', 'EX-A3034', 'MS-30942', 'HY-104015', 'CS-0023717', '5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(oxan-4-ylmethyl)-2-phenyl-1H-indol-7-amine;methanesulfonic acid', 'SCHEMBL1897985', 'NecroX-5', '1383718-29-3']	453.208613	2.6600400000000004	positive	mcebio	pluskal_mce_1D1_A19_id
BYYQYXVAWXAYQC-IBGZPJMESA-N	BYYQYXVAWXAYQC	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	148451-96-1	['148451-96-1', 'L-732,138', 'L-732138', '3,5-Bis(tfm)Bz nactrp', '3,5-Bis(trifluoromethyl)benzyl N-acetyltryptophan', 'N-Acetyltryptophan 3,5-bis(trifluoromethyl)benzyl ester', '[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate', 'L 732138', '3,5-bis(trifluoromethyl)benzyl acetyl-L-tryptophanate', 'L732138', 'AC-TRP-3,5-BIS(TRIFLUOROMETHYL)BENZYL ESTER', 'L-Tryptophan, N-acetyl-, [3,5-bis(trifluoromethyl)phenyl]methyl ester', 'CHEMBL22870', 'MFCD00237267', 'N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester', 'L-Tryptophan, N-acetyl-, (3,5-bis(trifluoromethyl)phenyl)methyl ester', '3,5-bis(trifluoromethyl)benzylacetyl-l-tryptophanate', 'N-Acetyl-L-trp-3,5-bistrifluoromethylbenzyl ester', 'N-Acetyl-L-tryptophan-3,5-bistrifluoromethylbenzyl ester', 'Tocris-0868', 'Lopac-A-5330', 'Lopac0_000028', 'MLS002172463', 'BIDD:GT0377', 'GTPL9461', 'SCHEMBL3682000', 'BDBM21016', 'DTXSID20163989', 'BYYQYXVAWXAYQC-IBGZPJMESA-N', 'GLXC-15006', 'HMS2234A11', 'HMS3260E17', 'Tox21_500028', 'AKOS015898307', 'CCG-204124', 'LP00028', 'SDCCGSBI-0050017.P002', 'NCGC00015066-01', 'NCGC00024832-01', 'NCGC00024832-02', 'NCGC00024832-03', 'NCGC00024832-04', 'NCGC00024832-05', 'NCGC00260713-01', 'BS-15443', 'SMR001254094', 'HY-101249', 'CS-0021036', 'EU-0100028', 'S0772', 'A 5330', 'D81775', 'AC-TRP-3,5-BIS(TRIFLUOROMETHYL)BENZYLESTER', 'SR-01000075194', 'SR-01000597431', 'SR-01000075194-1', 'SR-01000597431-1', 'N-acetyl-l-tryptophan 3,5-bis(trifluoromethyl) benzyl ester', 'N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzylester', 'N-Acetyl-L-trytophan 3,5-bis(trifluoromethyl)benzyl ester', '(S)-3,5-bis(trifluoromethyl)benzyl 2-acetamido-3-(1H-indol-3-yl)propanoate', 'N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester, >=99% (TLC), powder', '148451-96-1', 'L-732138', '148451-96-1']	472.122162	4.348840000000003	positive	mcebio	pluskal_mce_1D1_A19_id
ZFDMUUNGVLREEC-UHFFFAOYSA-N	ZFDMUUNGVLREEC	CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)NO)cc1	CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)NO)cc1	Nrf2-IN-1	['Nrf2-IN-1', '1610022-76-8', '3-(4-Chlorophenyl)-1-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-hydroxy-1H-pyrazole-5-carboxamide', '1-(4-(tert-Butyl)benzyl)-3-(4-chlorophenyl)-N-hydroxy-1H-pyrazole-5-carboxamide', '2-[(4-tert-butylphenyl)methyl]-5-(4-chlorophenyl)-N-hydroxypyrazole-3-carboxamide', 'CHEMBL3290563', 'EX-A5579', 'AKOS032957240', 'MS-26310', 'HY-101025', 'CS-0020733', 'Nrf2-IN-1', 'Nrf2-IN-1', '1610022-76-8']	383.140055	4.124150000000003	both	mcebio	pluskal_mce_1D1_A19_id
BAAILVWEAXFTSF-UHFFFAOYSA-N	BAAILVWEAXFTSF	Oc1ccc(-c2nc3c(o2)c(Br)cc(O)c3)cc1	Oc1ccc(-c2nc3c(o2)c(Br)cc(O)c3)cc1	440122-66-7	['440122-66-7', 'WAY 200070', 'WAY-200070', '7-BROMO-2-(4-HYDROXYPHENYL)-1,3-BENZOXAZOL-5-OL', 'WAY200070', '7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol', '7-bromo-2-(4-hydroxyphenyl)benzo[d]oxazol-5-ol', '4-(7-bromo-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,5-dien-1-one', 'CHEMBL188528', 'WAY-00005', '7-bromo-2-(4-hydroxyphenyl)-5-benzoxazolol', '5-Benzoxazolol, 7-bromo-2-(4-hydroxyphenyl)-', 'LK94JP5JT7', 'GTPL4052', 'SCHEMBL3930187', 'DTXSID80432027', 'BAAILVWEAXFTSF-UHFFFAOYSA-N', 'HMS3413L08', 'HMS3677L08', 'BCP28989', 'EX-A5522', 'BDBM50154088', 'AKOS024457585', 'CS-6398', 'HY-101271', 'C75188', 'WAY-200070, >=98% (HPLC)', 'A935041', '7-Bromanyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol', 'Q25100803', '440122-66-7', 'WAY-200070', '440122-66-7']	304.968755	1.93524	both	mcebio	pluskal_mce_1D1_A19_id
ASOJEESZSWWNQK-RRKCRQDMSA-N	ASOJEESZSWWNQK	O=c1[nH]cc(C2CC(O)C(CO)O2)c(=O)[nH]1	O=c1[nH]cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	2'-Deoxypseudouridine	"[""2'-Deoxypseudouridine"", 'Deoxypseudouridine', '39967-60-7', '5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione', 'SCHEMBL658719', 'DTXSID00440386', '2,4(1H,3H)-Pyrimidinedione,5-(2-deoxy-b-D-erythro-pentofuranosyl)-', 'NSC804517', 'AKOS040740767', 'CS-7717', 'NSC-804517', 'MS-23290', 'PD102954', 'HY-101970', '5-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', '5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', ""2'-Deoxypseudouridine"", 'Deoxypseudouridine', '39967-60-7']"	228.074621	-0.0085300000000002	negative	mcebio	pluskal_mce_1D1_A19_id
LSQZKIQSQHZVQS-UHFFFAOYSA-N	LSQZKIQSQHZVQS	CC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1	CC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1	NQ301	['NQ301', '130089-98-4', '2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione', 'CHEMBL3322530', 'NQ-301', '2-[(4-Acetylphenyl)amino]-3-chloro-1,4-naphthalenedione', '2-((4-Acetylphenyl)amino)-3-chloronaphthalene-1,4-dione', 'NQ 301', 'CBMicro_013906', 'SCHEMBL6506775', 'BCP24908', 'EX-A1233', 'SMSF0004585', 'BDBM50594492', 'AKOS001487791', 'CB08790', 'CS-6193', 'AC-36839', 'BS-14839', 'NQ301, >=98% (HPLC)', 'BIM-0014046.P001', 'HY-101054', 'D84051', 'AB00075438-01', 'AB00075438-02', 'SR-01000198770', 'SR-01000198770-1', '2-(4-Acetylphenylamino)-3-chloronaphthalene-1,4-dione', '2-[(4-ACETYLPHENYL)AMINO]-3-CHLORO-1,4-DIHYDRONAPHTHALENE-1,4-DIONE', 'STL421257', '2-[(4-acetylphenyl)amino]-3-chloronaphthoquinone', '2-Chloro-3-(4-acetylanilino)-1,4-naphthoquinone', '2-[(4-acetylphenyl)amino]-3-chloronaphthalene-1,4-dione', 'NQ301', 'NQ301', '130089-98-4']	325.050571	3.285960000000001	missing	mcebio	pluskal_mce_1D1_A19_id
AHIVQGOUBLVTCB-AWEZNQCLSA-N	AHIVQGOUBLVTCB	NC(=O)c1c2nc(-c3c(F)cc(C4CCCN4)cc3)[nH]c2ccc1	NC(=O)c1c2nc(-c3c(F)cc([C@@H]4CCCN4)cc3)[nH]c2ccc1	934162-61-5	['934162-61-5', 'A-966492', '2-[2-Fluoro-4-[(2S)-2-pyrrolidinyl]phenyl]-1H-benzimidazole-7-carboxamide', 'CHEMBL1090467', 'A966492', '(S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzimidazole-4-carboxamide', 'C18H17FN4O', 'EX-7208', '1H-Benzimidazole-7-carboxamide, 2-[2-fluoro-4-[(2S)-2-pyrrolidinyl]phenyl]-', 'SCHEMBL526635', 'SCHEMBL16540882', 'DTXSID50586581', 'EX-A184', 'BDBM50315779', 'MFCD17215207', 's2197', 'AKOS024464750', 'AKOS032947301', 'BCP9000210', 'CCG-267744', 'CS-3422', 'NCGC00345451-03', 'AC-30303', 'HY-10614', 'MS-24829', 'A24882', '(S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzo[d]imidazole-7-carboxamide', '2-(2-fluoro-4-((S)-pyrrolidin-2-yl)phenyl)-3H-benzo[d]imidazole-4-carboxamide', '2-{2-FLUORO-4-[(2S)-PYRROLIDIN-2-YL]PHENYL}-1H-1,3-BENZODIAZOLE-4-CARBOXAMIDE', '2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-1H-benzimidazole-4-carboxamide', '2-{2-Fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl}-1H-benzimidazole-4-carboxamide', '934162-61-5', 'A-966492', '934162-61-5']	324.138639	1.9745400000000004	both	mcebio	pluskal_mce_1D1_A19_id
KPABJHHKKJIDGX-JOCHJYFZSA-N	KPABJHHKKJIDGX	C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)cc1	C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1	YKL-5-124	['YKL-5-124', '1957203-01-8', '(S)-3-(4-Acrylamidobenzamido)-N-(2-(dimethylamino)-1-phenylethyl)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide', 'CHEMBL4450322', 'N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(prop-2-enoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide', 'SCHEMBL17878720', 'EX-A5275', 'BDBM50526795', 's8863', 'AKOS040745089', 'MS-29573', 'HY-101257', 'CS-0021052', 'YKL-5-124 (TFA)', 'CS-7542', 'HY-101257B', 'MS-30843', 'YKL-5-124 TFA (1957203-01-8 free base)', '2748220-93-9', 'YKL-5-124', 'YKL-5-124 (TFA)', None]	515.264488	2.8696400000000013	both	mcebio	pluskal_mce_1D1_A19_id
KRTIYQIPSAGSBP-KLAILNCOSA-N	KRTIYQIPSAGSBP	CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1	C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1	Linrodostat	['Linrodostat', 'BMS-986205', '1923833-60-6', 'BMS986205', 'ONO-7701', 'BMS 986205', 'BMS-986205(Linrodostat)', 'CHEMBL4161733', 'CHEMBL4861395', 'ONO 7701', 'F-001287', '(R)-N-(4-chlorophenyl)-2-((1s,4S)-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide', '0A7729F42K', '1923833-60-6 (free base)', '(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide', 'Linrodostat (USAN)', 'Linrodostat [USAN]', 'F 001287', '(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamid', 'LINRODOSTAT [INN]', 'LINRODOSTAT [WHO-DD]', 'Linrodostat(BMS-986205)', 'GTPL9707', 'CHEMBL4297598', 'SCHEMBL17740982', 'SCHEMBL18826792', 'SCHEMBL19105151', 'SCHEMBL21374258', 'UNII-0A7729F42K', 'ONO7701', 'EX-A2606', 'BDBM50285416', 'BDBM50567127', 'BDBM50590772', 'NSC799771', 's8629', 'AKOS032954040', 'CCG-268781', 'DB14986', 'NSC-799771', 'Compound 2 [PMID: 29531094]', 'AC-35890', 'AS-56267', 'BB165429', 'Example 19 [US20160137652A1]', 'HY-101560', 'CS-0021719', 'C73666', 'D11412', 'A902559', 'F001287', 'Q29213697', '(2R)-N-(4-Chlorophenyl)-2-(4-(6-fluoro-4-quinolyl)cyclohexyl)propanamide, cis', '(2R)-N-(4-CHLOROPHENYL)-2-(4-(6-FLUORO-4-QUINOLYL)CYCLOHEXYL)PROPANAMIDE, CIS-', '(2R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoro-4-quinolinyl)cyclohexyl)propanamide', '(R)-N-(4-Chlorophenyl)-2-((1r,4R)-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide', '(R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide', 'Cyclohexaneacetamide, N-(4-chlorophenyl)-4-(6-fluoro-4-quinolinyl)-AA+/--methyl-, cis-', '(R)-N-(4-chlorophenyl)-2-((1s,4S)-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide;(R)-N-(4-chlorophenyl)-2-((1s,4S)-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide', 'CYCLOHEXANEACETAMIDE, N-(4-CHLOROPHENYL)-4-(6-FLUORO-4-QUINOLINYL)-.ALPHA.-METHYL-, CIS-(.ALPHA.R)-', 'Cyclohexaneacetamide, N-(4-chlorophenyl)-4-(6-fluoro-4-quinolinyl)-alpha-methyl-, cis-(alphaR)-', 'C24H24ClFN2O', 'BMS-986205; ONO-7701', 'Linrodostat', 'Linrodostat', '1923833-60-6']	410.156119	5.712160000000005	both	mcebio	pluskal_mce_1D1_A20_id
PHPUXYRXPHEJDF-UHFFFAOYSA-N	PHPUXYRXPHEJDF	CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1	CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1	OXYPHENISATIN ACETATE	"['OXYPHENISATIN ACETATE', '115-33-3', 'Acetophenolisatin', 'Isocrin', 'Contax', 'Acetalax', 'Brocatine', 'Diphesatin', 'Diphesatine', 'Acelax', 'Bisatin', 'Oxyphenisatine di(acetate)', 'Diacetyldiphenolisatin', 'Darmoletten', 'Isaphenin', 'Izafenin', 'Promassolax', 'Puragaceen', 'Purgaceen', 'Sanapert', 'Cirotyl', 'Eulaxin', 'Isacen', 'Isaphen', 'Laxocol', 'Lenavac', 'Lisagal', 'Prulet', 'Prulet Liquitab', 'Laxo-Isatin', 'Tete-Lax', 'Diacetyldioxyphenylisatin', 'Diacetoxydiphenylisatin', 'Oxyphenisatinacetate', 'Diacetyldihydroxydiphenylisatin', 'oxyphenisatine acetate', 'oxyphenisatin diacetate', 'Diacetyl bis(hydroxyphenyl)isatin', 'LA 96', ""4,4'-Diacetoxydiphenylisatin"", 'Diacetyl bis(p-hydroxyphenyl)isatin', ""Isatin, O,O'-diacetyldiphenol-"", '3,3-Bis(p-acetoxyphenyl)oxindole', 'Oxyphenisatin Acetate [USAN]', 'Isalax', 'Acetphenolisatin', '3,3-Bis(p-acetoxyphenyl)-2-indolinone', 'NSC-59687', '3,3-Bis(p-hydroxyphenyl)-2-indolinone diacetate (ester)', 'NSC 117186', '3,3-Bis(p-hydroxyphenyl)-2-indolinone diacetate', ""Oxindole, 3,3'-bis(p-hydroxyphenyl)-, diacetate"", '2H-Indol-2-one, 3,3-bis(4-(acetyloxy)phenyl)-1,3-dihydro-', 'NSC-117186', 'U0Y1YAL65X', 'Phenlaxinum', 'DTXSID9023411', '3,3-Bis(4-acetoxyphenyl)oxindole', 'NSC59687', '4-{3-[4-(acetyloxy)phenyl]-2-oxo-2,3-dihydro-1H-indol-3-yl}phenyl acetate', 'NSC117186', '(2-Oxoindoline-3,3-diyl)bis(4,1-phenylene) diacetate', 'NCGC00159420-02', 'NCGC00159420-03', 'NCGC00159420-04', 'Diphesatinum', '2-Indolinone, 3,3-bis(p-hydroxyphenyl)-, diacetate (ester)', 'Bisatinum', '[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate', 'Endophenolphthalein', ""Isatin,O'-diacetyldiphenol-"", 'Purgophen (VAN)', 'Oxyphenisatin acetate (USAN)', '2-Indolinone, 3,3-bis(p-hydroxyphenyl)-, diacetate', 'DTXCID803411', 'C24H19NO5', 'CAS-115-33-3', ""Oxindole,3'-bis(p-hydroxyphenyl)-, diacetate"", 'EINECS 204-083-6', 'NSC 59687', 'UNII-U0Y1YAL65X', '2-Indolinone,3-bis(p-hydroxyphenyl)-, diacetate (ester)', '2H-Indol-2-one,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-', 'Bydolax', '2H-Indol-2-one, 3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-', '4-(3-(4-(Acetyloxy)phenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)phenyl acetate', 'Isocrin (TN)', 'CBDivE_014318', 'SCHEMBL555117', ""4, 4'-Diacetoxydiphenylisatin"", 'CHEMBL1402684', 'SCHEMBL17471461', 'CHEBI:135638', 'PHPUXYRXPHEJDF-UHFFFAOYSA-N', '3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-2h-indol-2-one', 'OXYPHENISATIN ACETATE [MI]', 'Oxyphenisatin Diacetate  (>90%)', '3, 3-Bis(p-acetoxyphenyl)oxindole', 'BCP15318', 'Tox21_111651', 'Tox21_111652', '(2-oxo-2,3-dihydro-1H-indole-3,3-diyl)dibenzene-4,1-diyl diacetate', 'AKOS003617803', 'OXYPHENISATINE ACETATE [MART.]', 'Tox21_111651_1', 'CS-6519', 'DB14627', 'MB00312', 'OXYPHENISATINE ACETATE [WHO-DD]', 'SB64142', '1ST11276', '3, 3-Bis(p-acetoxyphenyl)-2-indolinone', 'AS-76657', 'HY-101714', 'NS00023734', 'D05320', 'F85531', '3, 3-Bis(p-hydroxyphenyl)-2-indolinone diacetate', 'EN300-18215750', 'Q27290537', 'Z56791187', '3, 3-Bis(p-hydroxyphenyl)-2-indolinone diacetate (ester)', '[4-[3-(4-acetoxyphenyl)-2-oxo-indolin-3-yl]phenyl] acetate', '2-Indolinone, 3, 3-bis(p-hydroxyphenyl)-, diacetate (ester)', '2H-Indol-2-one, {3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-}', '(2-oxo-2,3-dihydro-1H-indole-3,3-diyl)bis(4,1-phenylene) diacetate', 'STL257074', 'OXYPHENISATIN ACETATE', 'Oxyphenisatin acetate', '115-33-3']"	401.126323	2.35414	positive	mcebio	pluskal_mce_1D1_A20_id
AOWPVIWVMWUSBD-RNFRBKRXSA-N	AOWPVIWVMWUSBD	CC(O)CCOC(=O)CC(C)O	C[C@@H](O)CCOC(=O)C[C@@H](C)O	Ketone Ester	"['Ketone Ester', '1208313-97-6', 'BD-AcAc 2', '(R,R)-BD-AcAc 2', '(R)-Hydroxybutyl (R)-3-hydroxybutyrate ester', '[(3R)-3-hydroxybutyl] (3R)-3-hydroxybutanoate', '(R)-Hydroxybutyl (R)-3-hydroxybutyrate', 'UNII-X587FW0372', 'X587FW0372', ""3'-Hydroxybutyl (3R)-3-hydroxybutanoate, (3'R)-"", 'D-beta-Hydroxybutyrate ester', 'Butanoic acid, 3-hydroxy-, (3R)-3-hydroxybutyl ester, (3R)-', '(r)-3-hydroxybutyl (r)-3-hydroxybutyrate', '(R)-(R)-3-hydroxybutyl 3-hydroxybutanoate', 'BD-AcAc2', 'SCHEMBL431832', 'DTXSID20660064', 'AOWPVIWVMWUSBD-RNFRBKRXSA-N', 'EX-A3654', 'AKOS030526321', 'D-.BETA.-HYDROXYBUTYRATE ESTER', 'AT37168', 'CS-0735', 'HY-15344', 'MS-22942', '3(R)-HYDROXYBUTYL 3(R)-HYDROXYBUTYRATE', ""(3'R)-3'-hydroxybutyl (3R)-3-hydroxybutanoate"", 'A903933', '(R)-3-HYDROXYBUTYL (R)-3-HYDROXYBUTANOATE', 'Q27293568', 'D-BETA-HYDROXYBUTYRATE-(R)-1,3 BUTANEDIOL MONOESTER', '(R)-3-Hydroxybutanoic acid (R)-3-hydroxybutyl ester', 'Ketone Ester', 'BD-AcAc 2', '1208313-97-6']"	176.104859	0.0713999999999999	missing	mcebio	pluskal_mce_1D1_A20_id
JTDYUFSDZATMKU-UHFFFAOYSA-N	JTDYUFSDZATMKU	O=C(CCCCCN1C(=O)c2c3c(cccc3ccc2)C1=O)NO	O=C(CCCCCN1C(=O)c2c3c(cccc3ccc2)C1=O)NO	scriptaid	['scriptaid', '287383-59-9', 'Scriptide', '6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-hydroxyhexanamide', 'GCK 1026', 'GNF-PF-2024', 'Scriptide;GCK1026', '6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide', '1h-benz[de]isoquinoline-2(3h)-hexanamide, n-hydroxy-1,3-dioxo-', 'EJQ8CD8BSV', 'CHEMBL96051', 'SB-556629', 'N-Hydroxy-1,3-dioxo-1H-benz(de)isoquinoline-2(3H)-hexan amide', 'N-Hydroxy-1,3-dioxo-1H-benz[de]isoquinoline-2(3H)-hexananmide', '6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexanoic acid hydroxyamide', '1H-BENZ(DE)ISOQUINOLINE-2(3H)-HEXANAMIDE, N-HYDROXY-1,3-DIOXO-', 'UNII-EJQ8CD8BSV', 'Scriptaid(GCK1026)', 'CBDivE_004422', 'Scriptaid, >=95%, solid', 'SCHEMBL780490', 'SCHEMBL780491', 'GTPL7505', 'CHEBI:92401', 'DTXSID70274458', 'GCK1026', 'HMS3269C11', 'HMS3413M06', 'HMS3653D06', 'HMS3677M06', 'BCP06506', 'EX-A1108', 'N-Hydroxy-1,3-dioxo-1H-benz[de]isoquinoline-2(3H)-hexanamide', 'BDBM50328678', 'MFCD00386477', 's8043', '6-(1,3-Dioxo-1H, 3H-benzo[de]isoquinolin-2-yl)-hexanoic acid hydroxyamide', 'AKOS000267387', 'CCG-208690', 'EG-0074', 'Scriptaid - CAS 287383-59-9', 'NCGC00159564-01', 'NCGC00159564-05', '(2-(2,6-Dichlorophenoxy)ethyl)hydrazine', 'AC-35507', 'HY-15489', 'FT-0674544', 'SW219824-1', 'SJ000016636', 'AB00075588-01', 'A819569', 'EN300-17995595', 'SR-01000398526', 'J-017229', 'SR-01000398526-1', 'BRD-K22503835-001-03-7', 'BRD-K22503835-001-05-2', 'Q27088763', 'Z56773477', '6-{2,4-dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl}-N-hydroxyhexanamide', 'CGK-1026', 'STL259803', 'DA-33610', 'EC-000.2460', 'Scriptide; GCK1026', 'scriptaid', 'Scriptaid', '287383-59-9']	326.126657	1.96376	positive	mcebio	pluskal_mce_1D1_A20_id
QBKSWRVVCFFDOT-UHFFFAOYSA-N	QBKSWRVVCFFDOT	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	gossypol	"['gossypol', '303-45-7', '90141-22-3', '(-)-Gossypol', 'Pogosin', '(+)-Gossypol', 'Tash 1', '(R)-Gossypol', '(R)-(-)-Gossypol', 'No Fertil', '20300-26-9', 'AT 101', '(+/-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'BL 193', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", 'AT101', 'NSC 56817', 'Gossypol, (R)-', 'Gossypol, (S)-', 'NSC56817', 'NSC-56817', 'XNA7DR63CQ', 'NSC-624336', 'BRN 1917878', '8DY2X8LXW4', 'CHEMBL51483', 'KAV15B369O', 'DTXSID5023110', '303-45-7 (free)', ""2,2'-bi[8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene]"", ""2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", 'BL-193', 'MFCD00017352', 'NSC624336', 'NSC-726190', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-, (+)-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde', 'NCGC00016423-03', 'CAS-303-45-7', 'racemic-Gossypol', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde,1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", '4-08-00-03754 (Beilstein Handbook Reference)', 'DTXCID803110', '(+-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'Gossypol Sodium Salt', 'CCRIS 2689', 'Gissypol, (R)-', 'NSC-19048', 'Sodium Salt, Gossypol', '(S)-(+)-Gossypol', 'Gossypol, (+)-Isomer', 'Gossypol, (-)-Isomer', 'SR-01000597521', 'C30H30O8', 'Gossypol Dipotassium Salt', 'UNII-XNA7DR63CQ', 'Gossypol, (+-)-Isomer', 'Dipotassium Salt, Gossypol', 'UNII-8DY2X8LXW4', 'NSC 624336', 'ssypol', 'UNII-KAV15B369O', 'Thespesin', 'AI3-22957', 'HSDB 7872', 'Gossypol, 4', '(S)-Gossypol', 'GO3', 'Prestwick_1031', 'R-(-)-gossypol', 'Pogosin; AT101', 'Spectrum_000359', 'Spectrum_001521', 'Tocris-1964', 'ST065835', 'SpecPlus_000602', 'GOSSYPOL [MI]', 'GOSSYPOL [VANDF]', 'GOSSYPOL, R-', '1189561-66-7', 'Prestwick0_000677', 'Prestwick1_000677', 'Prestwick2_000677', 'Prestwick3_000677', 'Spectrum2_001472', 'Spectrum2_001624', 'Spectrum3_001102', 'Spectrum3_001516', 'Spectrum4_000846', 'Spectrum4_001931', 'Spectrum5_000693', 'Spectrum5_001035', ""8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", 'GOSSYPOL [MART.]', 'Gossypol from cotton seeds', 'UPCMLD-DP103', 'NCIMech_000271', 'cid_3503', 'SCHEMBL3939', 'BSPBio_000773', 'BSPBio_002804', 'BSPBio_003191', 'GOSSYPOL, (+)-', 'KBioGR_001451', 'KBioGR_002303', 'KBioSS_000839', 'KBioSS_002001', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (-)-"", 'MLS000028490', 'DivK1c_000173', 'DivK1c_006698', 'GOSSYPOL R-FORM [MI]', 'GOSSYPOL S-FORM [MI]', 'SPECTRUM1504019', 'SPBio_001423', 'SPBio_001687', 'SPBio_002694', 'BPBio1_000851', 'cid_227456', 'GTPL4204', 'UPCMLD-DP103:001', 'UPCMLD-DP103:002', 'BDBM23223', 'BDBM46555', 'KBio1_000173', 'KBio1_001642', 'KBio2_000839', 'KBio2_002001', 'KBio2_003407', 'KBio2_004569', 'KBio2_005975', 'KBio2_007137', 'KBio3_002024', 'KBio3_002691', 'EX-A068', 'NINDS_000173', 'QBKSWRVVCFFDOT-UHFFFAOYSA-N', 'HMS1570G15', 'HMS2097G15', 'HMS3262J15', 'HMS3268O22', 'HMS3413L10', 'HMS3651C18', 'HMS3677L10', 'HMS3868F13', '(+/-)-Gossypol from cotton seeds', 'BCP03607', 'Tox21_110434', 'Tox21_500847', 'CCG-35400', 'HB0304', 'NSC726190', 'NSC728875', 's6852', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahyd"", 'AKOS002140475', 'Tox21_110434_1', 'AT25344', 'BCP9000332', 'CS-0966', 'DB13044', 'LMPR0103330002', 'LP00847', 'NSC 726190', 'NSC-728875', 'SB17342', 'SDCCGSBI-0051726.P004', 'IDI1_000173', 'SMP2_000170', 'NCGC00016423-01', 'NCGC00016423-02', 'NCGC00016423-04', 'NCGC00016423-05', 'NCGC00016423-06', 'NCGC00016423-07', 'NCGC00016423-08', 'NCGC00016423-09', 'NCGC00016423-10', 'NCGC00016423-12', 'NCGC00016423-14', 'NCGC00016423-15', 'NCGC00016423-17', 'NCGC00016423-34', 'NCGC00025331-01', 'NCGC00025331-02', 'NCGC00025331-03', 'NCGC00025331-04', 'NCGC00025331-06', 'NCGC00025331-07', 'NCGC00261532-01', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-2,3,8-trihy droxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'AC-20251', 'AC-30274', 'AC-34521', 'AS-55885', 'BP-25397', 'HY-13407', 'HY-15464', 'NCI60_001588', 'NCI60_004391', 'SMR000058386', 'BCP0726000183', 'AB00052921', 'FT-0631917', 'NS00069172', 'SW197103-2', 'C07667', 'A820340', 'Q411882', 'J-017920', 'SR-01000597521-1', 'SR-01000597521-5', 'SR-01000597521-6', '(+/-)-Gossypol from cotton seeds, >=95% (HPLC)', 'BRD-K19295594-001-06-9', 'BRD-K19295594-001-10-1', 'BRD-K19295594-015-02-8', '( inverted exclamation markA)-GOSSYPOL FROM COTTON SEEDS', ""8-Formyl-1,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", ""(+/-)-2,2'-bis(8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene)"", ""(-)-2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", ""(2,8'-dicarboxaldehyde, 1,1',6,6'7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(R)-2,2'-BIS(8-FORMYL-1,6,7-TRIHYDROXY-5-ISOPROPYL-3-METHYLNAPHTHALENE)"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(+)1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (2S)-"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (S)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'- hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1- methylethyl)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", '7-(8-Formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl))-2,3,8-trihydroxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'ethanoic acid;7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde', 'ALBB-033351', 'STK063457', 'DB-047766', 'A15004', ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6'-Tetrahydroxy-3,3'-dimethyl-5,5'-diisopropyl-8,8'-bis(hydroxymethylene)-2,2'-binaphthalene-7,7'(8H,8'H)-dione"", '866541-93-7', '(R)-(-)-Gossypol acetic acid', 'Gossypol acetic acid', '12542-36-8', 'gossypol-Acetic acid', 'Gossypol acetate', 'Acetate gossypol', 'Gossypol (acetic acid)', '5453-04-3', '(-)-Gossypol acetic acid', '(R)-Gossypol acetic acid', '(S)-Gossypol (acetic acid)', 'Gossypol acetate, (R)-', '(S)-Gossypol acetic acid', 'Gossypol acetic acid, R-', 'AT-101 (acetic acid)', 'Gossypol acetic acid, (R)-', 'R-(-)-gossypol acetic acid', 'Gossypol acetic acid clathrate', 'GOSSYPOLACETATE', 'NSC 19048', 'U9GNI6VT5N', '(+/-)-Gossypol acetic acid', 'MLS000028630', 'MLS002702979', 'NSC19048', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'SMR000058743', '12542-36-8 (ACETIC ACID)', ""acetic acid compound with (S)-1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde (1:1)"", '115038-46-5', '(+/-)-Gossypol-acetic acid;BL 193 (acetic acid)', 'UNII-U9GNI6VT5N', 'Acetate-gossypol', 'GossypolAcOHSalt', 'Aceticacidgossypol', 'Gossypol xAcetate', 'Gossypol AcOH Salt', 'AT101 acetate', 'AT 101 acetic acid', 'Opera_ID_1014', 'Gossypol acetic acid [MI]', 'SCHEMBL352576', '(R)-Gossypol acetic acid salt', '(S)-Gossypol acetic acid salt', 'CHEMBL1516388', 'Gossypol acetic acid [WHO-DD]', 'HMS500I15', 'DTXSID90921593', 'HMS3651H13', 'BCP09006', 'BCP24040', 'CCG-39212', 'HY-15464A', 'MFCD00058385', 'NSC727858', 's2303', 's2812', 'AKOS022188380', 'AT-101 (AT101)', 'CS-3859', 'NSC-727858', 'NCGC00178279-01', 'AC-34098', 'AS-15487', 'HY-17510', 'DB-081879', 'FT-0686636', 'FT-0768953', 'G0543', 'SW197103-3', 'A13578', 'A14795', 'A16323', 'F85115', 'F85296', '()-Gossypol-acetic acid;BL 193 (acetic acid)', '( inverted exclamation markA)-Gossypol-acetic acid', 'A900030', 'A920161', 'J-005228', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-8,8'-dicarbaldehyde - acetic acid (1:1)"", '732279-26-4', ""acetic acid compound with 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde (1:1)"", ""Acetic acid--1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)[2,2'-binaphthalene]-8,8'-dicarbaldehyde (1/1)"", 'aceticacid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'AT 101 acetic acid; AT101 acetic acid;AT-101 acetic acid; (-)-Gossypol acetic acid; (R)-Gossypol acetic acid; Gossypol acetic acid', 'AT-101 (acetic acid); (-)-Gossypol acetic acid; (R)-Gossypol acetic acid', 'gossypol', '(R)-(-)-Gossypol acetic acid', '866541-93-7']"	518.194068	2.04266	negative	mcebio	pluskal_mce_1D1_A20_id
UPICVLXBXZXYIE-UHFFFAOYSA-N	UPICVLXBXZXYIE	CNC(=O)c1cc2c(cc1)c(C(=Nc1cccc(CN(C)C)c1)c1ccccc1)c(O)[nH]2	CNC(=O)c1cc2c(cc1)c(C(=Nc1cccc(CN(C)C)c1)c1ccccc1)c(O)[nH]2	MEK inhibitor	['MEK inhibitor', '334951-92-7', '(Z)-3-((3-((dimethylamino)methyl)phenylamino)(phenyl)methylene)-N-methyl-2-oxoindoline-6-carboxamide', '3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide', '1H-Indole-6-carboxaMide, 3-[[[3-[(diMethylaMino)Methyl]phenyl]aMino]phenylMethylene]-2,3-dihydro-N-Methyl-2-oxo-, (3Z)-', 'NCGC00346543', 'BIX02188-Me', 'SCHEMBL3148074', 'SCHEMBL3148082', 'DTXSID20634604', 'HMS3654P20', 's1530', 'AKOS030526783', 'CCG-268964', 'CS-0846', 'NCGC00346543-01', 'NCGC00346543-03', '(3Z)-3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide', 'HY-12202', 'MS-27526', 'SW219635-1', 'E98911', 'J-521682', '(3Z)-3-[{3-[(Dimethylamino)methyl]anilino}(phenyl)methylidene]-N-methyl-2-oxo-2,3-dihydro-1H-indole-6-carboxamide', '(z)-3-(((3-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-n-methyl-2-oxoindoline-6-carboxamide', '1H-Indole-6-carboxamide, 3-[[[3-[(dimethylamino)methyl]phenyl]amino]phenylmethylene]-2,3-dihydr o-n-methyl-2-oxo-, (3z)-', 'MEK inhibitor', 'MEK inhibitor', '334951-92-7']	426.205576	2.973520000000001	both	mcebio	pluskal_mce_1D1_A20_id
SMPGEBOIKULBCT-UHFFFAOYSA-N	SMPGEBOIKULBCT	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc[nH]c5ncc4)c(C)cc3)cc2)CC1	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc[nH]c5ncc4)c(C)cc3)cc2)CC1	NG25	"['NG25', '1315355-93-1', 'NG-25', 'N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide', 'NG 25', 'Benzamide, N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-', 'CHEMBL4125960', '3-((1H-Pyrrolo[2,3-b]pyridin-4-yl)oxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide', 'HG-7-92-01', 'N-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-benzamide', 'N-{4-[(4-Ethylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl}-4-Methyl-3-(1h-Pyrrolo[2,3-B]pyridin-4-Yloxy)benzamide', 'SMPGEBOIKULBCT-UHFFFAOYSA-N', 'CS-0875', 'GTPL8074', 'SCHEMBL17244048', 'DTXSID60693497', 'HMS3674C07', 'BCP28600', 'EX-A1538', 'NG25; NG 25', 'BDBM50515041', 's8868', 'ZB1595', 'AKOS027324821', 'NCGC00379041-02', 'NCGC00379041-03', 'AC-35824', 'BS-15181', 'HY-15434', 'NG25 trihydrochloride, >=98% (HPLC)', 'D70760', 'Q27087914', ""Bis(2,2'-bipyridine)-4,4'-dicarboxybipyridine-ruthenium di(N-succinimidyl ester) bis(hexafluorophosphate) (Technical Grade)"", 'N-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide', 'N-{4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-[(1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide', 'NG2', 'NG 25;NG-25', 'N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin', 'NG25', 'NG25', '1315355-93-1']"	537.23516	4.119530000000003	both	mcebio	pluskal_mce_1D1_A20_id
INGJMHPGMVUEKY-UHFFFAOYSA-N	INGJMHPGMVUEKY	Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F	Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F	ONO-8590580	['ONO-8590580', '1802661-73-9', 'CHEMBL4581355', '3-(cyclopropylmethyl)-6-fluoro-7-methyl-N-[5-(1-methylimidazol-4-yl)pyridin-2-yl]benzimidazol-5-amine', 'CID 118278442', 'GTPL9908', 'SCHEMBL16972807', 'BCP29588', 'EX-A1917', 'BDBM50526866', 'AC-35563', 'MS-26112', 'HY-112788', 'CS-0064395', 'ONO8590580;ONO 8590580', '1-(cyclopropylmethyl)-5-fluoro-4-methyl-N-(5-(1-methyl-1H-imidazol-4-yl)pyridin-2-yl)-1H-benzo[d]imidazol-6-amine', '1-(cyclopropylmethyl)-5-fluoro-4-methyl-N-[5-(1-methyl-1H-imidazol-4-yl)pyridin-2-yl]-1H-1,3-benzodiazol-6-amine', 'ONO-8590580', 'ONO-8590580', '1802661-73-9']	376.181173	2.808550000000001	positive	mcebio	pluskal_mce_1D1_A20_id
KWVJHCQQUFDPLU-YEUCEMRASA-N	KWVJHCQQUFDPLU	CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	DOTAP	['DOTAP', '113669-21-9', '1,2-Dioleoyloxy-3-(trimethylammonium)propane', 'MR86K0XRQP', '2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium', '1,2-Dotap', 'N,N,N-Trimethyl-2,3-bis(oleoyloxy)propan-1-aminium', '18:1 TAP (DOTAP, MS Salt)', 'UNII-MR86K0XRQP', '1,2-dioleoyl-3-trimethylammoniumpropane', 'starbld0005610', 'N-(1-(2,3-Dioleoyloxy)propyl)-N,N,N-trimethylammonium methylsulfate', 'N,N,N-Trimethyl-2,3-bis((-1-oxo-octadecenyl)oxy)-(Z,Z)-1-propanaminium', 'SCHEMBL138218', 'CHEMBL1180576', 'KWVJHCQQUFDPLU-YEUCEMRASA-N', 'DTXSID501029587', 'DOTAP, (+/-)-', 'BP-28291', '1,2-DIOLEOYL-3-TRIMETHYLAMMONIUM PROPANE', 'Q27284189', '1-PROPANAMINIUM, N,N,N-TRIMETHYL-2,3-BIS(((9Z)-1-OXO-9-OCTADECEN-1-YL)OXY)-', '1-Propanaminium, N,N,N-trimethyl-2,3-bis(((9Z)-1-oxo-9-octadecenyl)oxy)-', '1-Propanaminium, N,N,N-trimethyl-2,3-bis((1-oxo-9-octadecenyl)oxy)-, (Z,Z)-', '132172-61-3', 'DOTAP (chloride)', 'Dotap chloride', '(+/-)-Dotap chloride', '1,2-Dioleoyl-3-trimethylammonium-propane, Chloride', 'Dotap chloride, (+/-)-', 'N-(1-(2,3-Dioleoyloxy)propyl)-N,N,N-trimethylammonium chloride', '3R78UC794Z', '132172-61-3 (chloride)', '1-Propanaminium, N,N,N-trimethyl-2,3-bis[[(9Z)-1-oxo-9-octadecenyl]oxy]-, chloride (1:1)', 'N,N,N-Trimethyl-2,3-bis(oleoyloxy)propan-1-aminium chloride', '1-Propanaminium, N,N,N-trimethyl-2,3-bis(((9Z)-1-oxo-9-octadecenyl)oxy)-, chloride (1:1))', 'UNII-3R78UC794Z', 'SCHEMBL42595', 'CHEMBL133173', 'HY-112754A', 'BP-25622', 'DOTAP chloride, >=98% (TLC), powder', 'CS-0079672', 'H10361', '1,2-Dioleoyl-3-trimethylammonium-propane,Chloride', '(2,3-dioleoyloxy-propyl)-trimethylammonium-chloride', 'J-006134', 'Q27257930', '2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium chloride', '2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;chloride', '18:1 TAP (DOTAP), 1,2-dioleoyl-3-trimethylammonium-propane (chloride salt), chloroform', '18:1 TAP (DOTAP), 1,2-dioleoyl-3-trimethylammonium-propane (chloride salt), powder', '1,2-Dioleoyl-3-trimethylammonium-propane chloride1,2-Dioleoyl-3-trimethylammonium-propane chloride', '1,2-Dioleoyl-3-trimethylammonium-propane (chloride)', 'DOTAP', 'DOTAP (chloride)', '132172-61-3']	662.608186	12.222599999999986	positive	mcebio	pluskal_mce_1D1_A20_id
ZCQOSCDABPVAFB-UHFFFAOYSA-N	ZCQOSCDABPVAFB	O=C(O)c1ccccc1Nc1ccc(CCc2cc(Cl)c(Cl)cc2)cc1	O=C(O)c1ccccc1Nc1ccc(CCc2cc(Cl)c(Cl)cc2)cc1	PD-118057	['PD-118057', '313674-97-4', 'PD 118057', '2-[[4-[2-(3,4-Dichlorophenyl)ethyl]phenyl]amino]benzoic acid', '2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid', '2-((4-(3,4-dichlorophenethyl)phenyl)amino)benzoic acid', 'ZCQOSCDABPVAFB-UHFFFAOYSA-N', 'CHEMBL521083', 'GTPL7676', 'SCHEMBL6474443', 'DTXSID10432075', 'MFCD08705328', 'AKOS024457307', 'NCGC00165870-01', 'NCGC00165870-02', 'NCGC00165870-03', 'MS-26368', 'HY-108594', 'CS-0029270', 'PD-0118057', 'PD-118057, >=98% (HPLC), solid', 'J-018401', 'Q27088256', '2-{4-[2-(3,4-Dichlorophenyl)-ethyl]-phenylamino}-benzoic acid', 'PD118057', 'PD-118057', 'PD-118057', '313674-97-4']	385.063634	5.295050000000003	missing	mcebio	pluskal_mce_1D1_A20_id
VFMMPHCGEFXGIP-UHFFFAOYSA-N	VFMMPHCGEFXGIP	O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12	O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12	alpha-Naphthoflavone	['alpha-Naphthoflavone', '7,8-Benzoflavone', '604-59-1', '2-Phenyl-4H-benzo[h]chromen-4-one', 'alpha-Naphthylflavone', '2-phenylbenzo[h]chromen-4-one', 'Benzo(h)flavone', '4H-Naphtho[1,2-b]pyran-4-one, 2-phenyl-', '.alpha.-Naphthoflavone', '2-Phenyl-4H-naphtho(1,2-b)pyran-4-one', '7,8-BF', '2-Phenyl-benzo[h]chromen-4-one', '2-Phenylbenzo(h)chromen-4-one', '.alpha.-Naphthylflavone', 'A-NAPHTHYLFLAVONE', 'MFCD00004985', '4H-NAPHTHO(1,2-b)PYRAN-4-ONE, 2-PHENYL-', 'FML65D8PY5', 'benzo[h]flavone', 'MLS003171601', 'CHEMBL283196', 'CHEBI:76995', 'NSC-407011', '2-PHENYL-4H-BENZO(H)CHROMEN-4-ONE', 'CCRIS 3607', 'EINECS 210-071-1', 'NSC 407011', 'BRN 0210862', 'Naphthoflavon', 'Alpha-Naphtoflavone', 'BHF', 'Alpha-Naphtholflavone', 'alpha -Naphthoflavone', 'UNII-FML65D8PY5', 'Oprea1_054595', 'Oprea1_802803', '4H-Naphtho[1, 2-phenyl-', '5-17-10-00726 (Beilstein Handbook Reference)', 'BENZOFLAVONE, 7,8-', 'BIDD:ER0569', 'SCHEMBL121594', 'CCRIS-3607', 'DTXSID2040650', 'HMS3740O15', 'TNP00080', 'BDBM50014323', 'NSC407011', '2-phenyl-4-benzo[h][1]benzopyranone', 'AKOS000505579', 'CCG-267182', 'CS-W014028', 'DB07453', 'PS-7270', '2-Phenyl-4H-benzo[h]chromen-4-one #', 'NCGC00017210-01', 'NCGC00017210-02', 'NCGC00142408-01', 'SMR000112233', 'SY012881', 'HY-125833', 'B0056', 'FT-0622183', 'NS00043017', 'S5158', '7,8-BENZOFLAVONE; ALPHA-NAPHTHOFLAVONE', 'EN300-122288', 'F16466', 'N-1500', 'A832737', 'Q4734915', 'METHYL3-(2,5-DIMETHYL-1H-PYRROL-1-YL)-2-THIOPHENECARBOXYLATE', 'alpha-Naphthoflavone', 'Alpha-Naphthoflavone', '604-59-1']	272.08373	4.276230000000003	positive	mcebio	pluskal_mce_1D1_A21_id
KCAJXIDMCNPGHZ-UHFFFAOYSA-N	KCAJXIDMCNPGHZ	CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1	CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1	PH-797804	['PH-797804', '586379-66-0', 'PH 797804', '3-(3-Bromo-4-((2,4-difluorobenzyl)oxy)-6-methyl-2-oxopyridin-1(2H)-yl)-N,4-dimethylbenzamide', 'PH797804', '1358027-80-1', '3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxopyridin-1-yl]-N,4-dimethylbenzamide', 'GEL7GRJ3R6', 'PHA-797804', 'CHEMBL1088751', 'CHEBI:82715', 'SI09I1V827', '3-{3-Bromo-4-[(2,4-Difluorobenzyl)oxy]-6-Methyl-2-Oxopyridin-1(2h)-Yl}-N,4-Dimethylbenzamide', '(S)-(-)-PH-797804', '3-(4-(2,4-difluorobenzyloxy)-3-bromo-6-methyl-2-oxopyridin-1(2H)-yl)-N,4-dimethylbenzamide', '3-Bromo-4-((2,4-difluorobenzyl)oxy)-1-(5-((methylamino)carbonyl)-2-methylphenyl)-6-methylpyridin-2(1H)-one', '3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)-N,4-dimethylbenzamide', '(3S)-3-(3-Bromo-4-((2,4-difluorophenyl)methoxy)-6-methyl-2-oxo-1(2H)-pyridinyl)-N,4-dimethylbenzamide', '1073667-47-6', 'Benzamide, 3-(3-bromo-4-((2,4-difluorophenyl)methoxy)-6-methyl-2-oxo-1(2H)-pyridinyl)-N,4-dimethyl-', 'Benzamide, 3-(3-bromo-4-((2,4-difluorophenyl)methoxy)-6-methyl-2-oxo-1(2H)-pyridinyl)-N,4-dimethyl-, (3S)-', 'UNII-SI09I1V827', '3hll', 'KCAJXIDMCNPGHZ-UHFFFAOYSA-N', 'Kinome_3761', 'UNII-GEL7GRJ3R6', 'MLS006011016', 'rac-PH 797804', 'GTPL7818', 'SCHEMBL2015676', 'DTXSID70207342', 'BCPP000113', 'HMS3656N17', 'HMS3674G03', 'BCP02266', 'EX-A2344', 'BDBM50314073', 'NSC785338', 'NSC800850', 's2726', 'AKOS016007727', 'CCG-264986', 'CS-0465', 'DB07941', 'NSC-785338', 'NSC-800850', 'SB16637', 'NCGC00263165-01', 'NCGC00263165-02', 'HY-10403', 'MS-28852', 'SMR004702814', 'NS00071024', 'SW219277-1', 'E98914', 'PH-797804, (AXIAL S)-(-)-', 'PH-797804, >=98% (HPLC)', '(+/-)-PH 797804', 'PH-797804 (S)-(-)-', 'PH-797804, (-)-', 'Q27088355', '(-)-3-[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1(2H)-pyridinyl]-N,4-dimethylbenzamide', '(-)3-(4-(2,4-difluorobenzyloxy)-3-bromo-6-methyl-2-oxopyridin-1(2H)-yl)-N,4-dimethylbenzamide', 'I45', 'PH-787904', 'PH-797804', 'PH-797804', '586379-66-0']	476.054711	4.462270000000004	both	mcebio	pluskal_mce_1D1_A21_id
QAAFNSMAIAVCHE-BZLYQNAUSA-N	QAAFNSMAIAVCHE	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C)(C)N)C(C)C	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C	PF-06380101	['PF-06380101', '1436391-86-4', 'Auristatin 0101', 'Aur0101', '2-Methyl-L-Alanyl-N-[(3r,4s,5s)-3-Methoxy-1-{(2s)-2-[(1r,2r)-1-Methoxy-2-Methyl-3-Oxo-3-{[(1s)-2-Phenyl-1-(1,3-Thiazol-2-Yl)ethyl]amino}propyl]pyrrolidin-1-Yl}-5-Methyl-1-Oxoheptan-4-Yl]-N-Methyl-L-Valinamide', 'Q8020AX34E', 'AUR-0101', '(2S)-2-((2-Amino-2-methyl-propanoyl)amino)-N-((1S,2R)-2-methoxy-4-((2S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(((1S)-2-phenyl-1-thiazol-2-yl-ethyl)amino)propyl)pyrrolidin-1-yl)-1-((1S)-1-methylpropyl)-4-oxo-butyl)-N,3-dimethyl-butanamide', '(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide', '(S)-2-(2-amino-2-methylpropanamido)-N-((3R,4S,5S)-3-methoxy-1-((S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(((S)-2-phenyl-1-(thiazol-2-yl)ethyl)amino)propyl)pyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)-N,3-dimethylbutanamide', 'L-Valinamide, 2-methylalanyl-N-((1S,2R)-2-methoxy-4-((2S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(((1S)-2-phenyl-1-(2-thiazolyl)ethyl)amino)propyl)-1-pyrrolidinyl)-1-((1S)-1-methylpropyl)-4-oxobutyl)-N-methyl-', 'QAAFNSMAIAVCHE-BZLYQNAUSA-N', 'Auristatin-0101', 'UNII-Q8020AX34E', 'CHEMBL3359827', 'SCHEMBL14936149', 'AKOS040742399', 'CS-3706', 'NCGC00485972-01', 'HY-12522', 'MS-31297', 'F85106', 'Q27454197', '2-methylalanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide', '3WD', 'Aur0101; Auristatin-0101', 'PF-06380101', 'PF-06380101', '1436391-86-4']	742.445155	4.232080000000004	both	mcebio	pluskal_mce_1D1_A21_id
RPLCPCMSCLEKRS-BPIQYHPVSA-N	RPLCPCMSCLEKRS	C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC	DESOGESTREL	['DESOGESTREL', '54024-22-5', 'Cerazette', 'desogen', 'Desogestrelum', 'Org-2969', 'Mircette', 'ORG 2969', 'Desogestrelum [INN-Latin]', '13-Ethyl-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol', '(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol', 'CHEBI:4453', 'DTXSID6022898', '81K9V7M3A3', 'NCGC00167449-01', '13-ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17alpha-ol', 'HSDB 3593', 'SR-01000883959', 'EINECS 258-929-4', 'Desogestrel (USAN/INN)', 'UNII-81K9V7M3A3', 'Desogestrel [USAN:INN:BAN]', '18,19-Dinorpregn-4-en-20-yn-17-ol, 13-ethyl-11-methylene-, (17.alpha.)-', 'MFCD00869346', 'Desogestrel 100 microg/mL in Acetonitrile', 'DESOGESTREL [MI]', 'DESOGESTREL [INN]', 'DESOGESTREL [JAN]', 'DESOGESTREL [HSDB]', 'DESOGESTREL [USAN]', '18,19-Dinorpregn-4-en-20-yn-17-ol, 13-ethyl-11-methylene-, (17alpha)-', 'DESOGESTREL [VANDF]', 'CHEMBL1533', 'DESOGESTREL [MART.]', 'SCHEMBL41341', 'DESOGESTREL [USP-RS]', 'DESOGESTREL [WHO-DD]', 'DTXCID702898', 'GTPL7065', 'DESOGESTREL [ORANGE BOOK]', 'RPLCPCMSCLEKRS-BPIQYHPVSA-N', '17alpha-ethynyl-11-methylidene-18a-homo-estr-4-en-17beta-ol', 'DESOGESTREL [EP MONOGRAPH]', 'DESOGESTREL [USP MONOGRAPH]', 'KARIVA COMPONENT DESOGESTREL', 'VOLNEA COMPONENT DESOGESTREL', 'BCP18794', 'BEKYREE COMPONENT DESOGESTREL', 'DESOGEN COMPONENT DESOGESTREL', 'ENSKYCE COMPONENT DESOGESTREL', 'PIMTREA COMPONENT DESOGESTREL', 'VELIVET COMPONENT DESOGESTREL', 'VIORELE COMPONENT DESOGESTREL', 'Tox21_112453', 'AC-308', 'BDBM50423510', 'CYCLESSA COMPONENT DESOGESTREL', 'ISIBLOOM COMPONENT DESOGESTREL', 'LMST02030104', 'MIRCETTE COMPONENT DESOGESTREL', 's4638', '(17alpha)-13-Ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17-ol', 'AKOS015963198', 'DESOGESTREL COMPONENT OF KARIVA', 'CCG-267585', 'CS-3686', 'DB00304', 'DESOGESTREL COMPONENT OF DESOGEN', 'DESOGESTREL COMPONENT OF VELIVET', 'ORTHO-CEPT COMPONENT DESOGESTREL', 'DESOGESTREL COMPONENT OF CYCLESSA', 'DESOGESTREL COMPONENT OF MIRCETTE', 'AS-13022', 'HY-12516', 'DESOGESTREL COMPONENT OF ORTHO-CEPT', 'CAS-54024-22-5', 'D4163', 'NS00003854', 'C07629', 'C15951', 'D02367', 'Desogestrel, VETRANAL(TM), analytical standard', 'EN300-23839418', 'Q415304', 'J-520217', 'SR-01000883959-1', 'SR-01000883959-2', '17alpha-ethynyl-13beta-ethyl-11-methylene-4-gonen-17-ol', 'Desogestrel, British Pharmacopoeia (BP) Reference Standard', 'Desogestrel, European Pharmacopoeia (EP) Reference Standard', '13-ethyl-11-methylene-18,19-dinor-17a-pregn-4-en-20-yn-17-ol', 'Desogestrel, United States Pharmacopeia (USP) Reference Standard', 'Desogestrel, Pharmaceutical Secondary Standard; Certified Reference Material', 'Desogestrel for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol', 'DESOGESTREL', 'Desogestrel', '54024-22-5']	310.229666	4.869700000000004	missing	mcebio	pluskal_mce_1D1_A21_id
OVJBNYKNHXJGSA-UHFFFAOYSA-N	OVJBNYKNHXJGSA	Cc1c(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)ccc(N2CCOCC2)c1	Cc1c(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)ccc(N2CCOCC2)c1	MPI-0479605	['MPI-0479605', '1246529-32-7', 'N6-Cyclohexyl-N2-(2-methyl-4-morpholinophenyl)-9H-purine-2,6-diamine', 'CHEMBL2047943', 'MPI0479605', 'MPI 0479605', '6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine', 'N6-CYCLOHEXYL-N2-[2-METHYL-4-(MORPHOLIN-4-YL)PHENYL]-9H-PURINE-2,6-DIAMINE', 'C22H29N7O', 'WITJ0018D', 'MPI-0479605 hydrochloride', 'GTPL9399', 'SCHEMBL2946927', 'OVJBNYKNHXJGSA-UHFFFAOYSA-N', 'US11208696, Example 1', 'BDBM532282', 'HMS3653P07', 'HMS3740O21', 'BCP27897', 'EX-A1092', 'WZB52932', 'BDBM50386816', 'MFCD28099811', 'AKOS026750424', 'AKOS027289040', 'CCG-268735', 'CS-4665', 'SB19447', 'NCGC00386327-02', 'NCGC00386327-03', 'AC-33011', 'HY-12660', 'FT-0699832', 'S7488', 'SW220076-1', 'n6-cyclohexyl-n2-(2-methyl-4-morpholino-phenyl)-9h-purine-2,6-diamine', 'N~-6~-cyclohexyl-N~2~-[2-methyl-4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine', '9H-?Purine-?2,?6-?diamine, N6-?cyclohexyl-?N2-?[2-?methyl-?4-?(4-?morpholinyl)?phenyl]?-', 'DA-46740', 'A14290', 'MPI-0479605', 'MPI-0479605', '1246529-32-7']	407.243359	1.98055	both	mcebio	pluskal_mce_1D1_A21_id
URCVCIZFVQDVPM-UHFFFAOYSA-N	URCVCIZFVQDVPM	COc1ccc(S(=O)(=O)Nc2c(Nc3ccc(O)cc3)nccc2)cc1	COc1ccc(S(=O)(=O)Nc2c(Nc3ccc(O)cc3)nccc2)cc1	ABT-751	['ABT-751', '141430-65-1', 'ABT751', 'ABT 751', 'E-7010', 'ABT-751 (E7010)', 'E 7010', 'E7010', '857447-92-8', 'WDT5V5OB9F', 'NSC-742134', 'n-(2-((4-hydroxyphenyl)amino)pyridin-3-yl)-4-methoxybenzenesulfonamide', 'CHEMBL20684', 'N-[2-[(4-HYDROXYPHENYL)AMINO]-3-PYRIDYL]-4-METHOXYBENZENESULFONAMIDE', 'N-[2-(4-hydroxyanilino)pyridin-3-yl]-4-methoxybenzenesulfonamide', 'N-(2-(4-hydroxyphenylamino)pyridin-3-yl)-4-methoxybenzenesulfonamide', 'N-[2-[(4-hydroxyphenyl)amino]-3-pyridinyl]-4-methoxybenzenesulfonamide', 'N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide', 'N-(2-((4-Hydroxyphenyl)amino)-3-pyridinyl)-4-methoxybenzenesulfonamide', 'Benzenesulfonamide, N-(2-((4-hydroxyphenyl)amino)-3-pyridinyl)-4-methoxy-', 'UNII-WDT5V5OB9F', 'N-[2-[(4-Hydroxyphenyl)amino]pyridin-3-yl]-4-methoxybenzenesulfonamide', 'MLS006011263', 'SCHEMBL111645', 'CHEBI:95043', 'DTXSID60869913', 'EX-A517', 'URCVCIZFVQDVPM-UHFFFAOYSA-N', 'BCPP000447', 'E 7010 [WHO-DD]', 'HMS3654C14', 'HMS3672M11', 'BCP02079', 'BDBM50101086', 'MFCD00910291', 'NSC742134', 's1165', 'AKOS024457996', 'BCP9000219', 'CCG-264843', 'CS-0495', 'DB12254', 'E7010(ABT-751)', 'NSC 742134', 'SB19450', 'ABT-751(E 7010)', 'NCGC00346494-01', 'NCGC00346494-03', 'NCGC00346494-06', 'AC-32852', 'AS-55908', 'HY-13270', 'SMR004703014', 'FT-0700194', 'NS00068344', 'SW219685-1', 'J-007498', 'J-523312', 'BRD-K91623615-001-01-9', 'Q27166810', 'N-[2-(4-Hydroxy-phenylamino)-pyridin-3-yl]-4-methoxy-benzenesulfonamide', 'Benzenesulfonamide, N-?[2-?[(4-?hydroxyphenyl)?amino]?-?3-?pyridinyl]?-?4-?methoxy-', 'E70', 'DB-063374', 'ABT-751', 'ABT-751', '141430-65-1']	371.093977	1.1655399999999998	both	mcebio	pluskal_mce_1D1_A21_id
VFUAJMPDXIRPKO-LQELWAHVSA-N	VFUAJMPDXIRPKO	CC(NC(=O)C(C#N)=Cc1nc(Br)ccc1)c1ccccc1	C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1	WP1066	['WP1066', '857064-38-1', '(S,E)-3-(6-Bromopyridin-2-yl)-2-cyano-N-(1-phenylethyl)acrylamide', 'WP 1066', 'WP-1066', 'wp1066STAT Inhibitor III', '63V8AIE65T', '2-Propenamide, 3-(6-bromo-2-pyridinyl)-2-cyano-N-((1S)-1-phenylethyl)-, (2E)-', '(E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide', 'UNII-63V8AIE65T', 'MLS006010178', 'GTPL7972', 'SCHEMBL1315826', 'SCHEMBL1315831', 'CHEMBL1923234', 'DTXSID50235007', 'EX-A760', 'Stat3 Inhibitor III, WP1066', 'BDBM50557738', 'MFCD12912450', 'AKOS016007983', 'CCG-268106', 'DB12679', 'WP1066/WP-1066', 'AC-28413', 'AS-19242', 'HY-15312', 'SMR004701286', 'BCP0726000087', 'NS00071033', 'S2796', 'SW219153-1', 'A863463', 'Q27089227', 'WP1066', 'WP1066', '857064-38-1']	355.032024	3.5190600000000014	both	mcebio	pluskal_mce_1D1_A21_id
OPKXXSDVMPBIOF-UHFFFAOYSA-N	OPKXXSDVMPBIOF	Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1	Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1	IRAK inhibitor 2	['IRAK inhibitor 2', '928333-30-6', '4-[6-(furan-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenol', 'CS-0604', 'SCHEMBL1054837', 'SCHEMBL23683281', 'DTXSID40648708', '4-[6-[[(Furan-2-yl)methyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenol', '4-[6-(furan-2-ylmethylamino)-5H-imidazo[1,2-b]pyridazin-3-ylidene]cyclohexa-2,5-dien-1-one', 'NCGC00379004-01', 'HY-13276', 'MS-24431', 'F84608', 'A909748', 'SR-01000383372', 'SR-01000383372-1', '4-(6-((furan-2-ylmethyl)amino)imidazo[1,2-b]pyridazin-3-yl)phenol', '4-[6-{[(Furan-2-yl)methyl]amino}imidazo[1,2-b]pyridazin-3(5H)-ylidene]cyclohexa-2,5-dien-1-one', 'IRAK inhibitor 2', 'IRAK inhibitor 2', '928333-30-6']	306.111676	1.81504	positive	mcebio	pluskal_mce_1D1_A21_id
RZIDZIGAXXNODG-UHFFFAOYSA-N	RZIDZIGAXXNODG	NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1	NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1	CCT128930	['CCT128930', '885499-61-6', '4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine', 'CCT-128930', '4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine', 'CHEMBL263664', '4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-amine', 'CCT 128930', 'C18H20ClN5', 'RZIDZIGAXXNODG-UHFFFAOYSA-N', 'M05', '4-Piperidinamine, 4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-', 'MLS006010998', 'SCHEMBL1002126', 'DTXSID80590818', 'HMS3656J07', 'HMS3750O13', 'BCP02903', 'BDBM50237622', 'MFCD13177916', 'NSC761387', 's2635', 'AKOS025395962', 'AM86141', 'BCP9000496', 'CCG-267939', 'CS-0473', 'NSC-761387', 'SB19264', '4-((4-chlorophenyl)methyl)-1-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-4-piperidinamine', 'NCGC00346621-01', 'NCGC00346621-02', 'NCGC00346621-05', 'AC-32074', 'HY-13260', 'MS-25228', 'SMR004702796', 'BCP0726000272', 'PR-1-0083', 'NS00071505', 'SW218209-2', 'F17888', 'US8796293, 17', 'J-513161', '4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-', '4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ylamine', 'CCT128930', 'CCT128930', '885499-61-6']	341.140723	2.28796	positive	mcebio	pluskal_mce_1D1_A21_id
AAAQFGUYHFJNHI-SFHVURJKSA-N	AAAQFGUYHFJNHI	CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12	CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12	1260907-17-2	['1260907-17-2', 'molibresib', 'GSK 525762A', 'I-BET-762', 'I-BET 762', 'GSK525762A', 'GSK525762', 'I-BET762', 'GSK-525762', 'Bet inhibitor GSK525762', 'GSK-525762A', 'UNII-5QIO6SRZ2R', '5QIO6SRZ2R', '(S)-2-(6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-N-ethylacetamide', '2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide', 'CHEMBL1232461', 'Molibresib (USAN)', '4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-N-ethyl-8-methoxy-1-methyl-, (4S)-', 'CS-0717', 'MOLIBRESIB [USAN]', 'GSK-525762A (I-BET 762)', '(S)-2-(6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-benzo-[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-N-ethylacetamide', 'EAM', '2yek', '(4S)-6-(4-CHLOROPHENYL)-N-ETHYL-8-METHOXY-1-METHYL-4H-(1,2,4)TRIAZOLO(4,3-A)(1,4)BENZODIAZEPINE-4-ACETAMIDE', '(4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide', '4H-(1,2,4)TRIAZOLO(4,3-A)(1,4)BENZODIAZEPINE-4-ACETAMIDE, 6-(4-CHLOROPHENYL)-N-ETHYL-8-METHOXY-1-METHYL-, (4S)-', '3p5o', 'MOLIBRESIB [INN]', 'MOLIBRESIB [WHO-DD]', 'Molibresib (I-BET-762)', 'GTPL7033', 'SCHEMBL1872390', 'CHEBI:95082', 'DTXSID60677590', 'EX-A462', 'AAAQFGUYHFJNHI-SFHVURJKSA-N', 'BCP07337', 'BDBM50365463', 'MFCD22417091', 'NSC774829', 's7189', 'AKOS025404837', 'CCG-208698', 'NSC-774829', 'NCGC00263621-02', 'NCGC00263621-04', 'NCGC00263621-06', 'AC-32712', 'AS-16364', 'BP-23442', 'HY-13032', 'GSK-525762A(I-BET-762)', 'I-BET762, >=98% (HPLC)', 'SW220225-1', 'D11326', 'EN300-20050078', 'J-005327', 'Q27078016', '2-((4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-N-ethylacetamide', '2-((4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4HBENZO(F)(1,2,4)TRIAZOLO(4,3-A)(1,4)DIAZEPIN-4-YL)-N-ETHYLACETAMIDE', '2-[(4S)-6-(4-Chlorophenyl)-1-methyl-8-(methyloxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide', '2-[(7S)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0,2,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylacetamide', 'iBET', 'I-BET762; GSK525762; GSK525762A', '1260907-17-2', 'Molibresib', '1260907-17-2']	423.146203	2.784760000000001	both	mcebio	pluskal_mce_1D1_A21_id
LEBVLXFERQHONN-INIZCTEOSA-N	LEBVLXFERQHONN	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Levobupivacaine	"['Levobupivacaine', '27262-47-1', '(S)-bupivacaine', '(-)-bupivacaine', 'L(-)-Bupivacaine', 'Novabupi', ""(S)-1-Butyl-2',6'-pipecoloxylidide"", '(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', 'L-(-)-bupivacaine', '(S)-1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', 'L-bupivacaine', 'Levobupivacaine free base', '(S)-(-)-Bupivacaine', 'Bupivacaine, (s)-', ""L-(-)-1-Butyl-2',6'-pipecoloxylidide"", 'Bupivacaine, (-)-', 'Bupivacaine (-)-form', 'Levobupivacaine (INN)', 'A5H73K9U3W', 'CHEBI:6149', '(2S)-1-butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide', '27262-47-1 (free base)', 'LEVOBUPIVACAINE [INN]', 'Levobupivacaine [INN:BAN]', 'Levobupivacaina', 'Novabupi (TN)', 'MFCD00936851', 'NCGC00159482-02', 'UNII-A5H73K9U3W', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, (2S)-', ""2',6'-Pipecoloxylidide, 1-butyl-, L-(-)-"", 'SCHEMBL34537', 'BIDD:GT0471', 'LEVOBUPIVACAINE [VANDF]', 'GTPL7211', 'LEVOBUPIVACAINE [MART.]', 'CHEMBL1201193', 'DTXSID8048496', 'LEVOBUPIVACAINE [WHO-DD]', 'LEBVLXFERQHONN-INIZCTEOSA-N', '(s)-1-butyl-n-(2,6-dimethylphenyl)-2-piperidinecarboxamide', 'HY-B0653', 'BUPIVACAINE (-)-FORM [MI]', 'BDBM50350791', 'BDBM50417951', 's5181', 'AKOS016340525', 'DB01002', 'KS-5195', 'NCGC00016733-01', 'NCGC00159482-03', 'CAS-18010-40-7', 'CS-0009570', 'NS00077944', 'C07887', 'D08116', 'D87861', 'A818983', 'Q-100344', 'Q3272027', 'Z2242128693', '(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboximidic acid', '(2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)piperidine-2-carboxamide', 'ROPIVACAINE HYDROCHLORIDE MONOHYDRATE IMPURITY A [EP IMPURITY]', '41148-30-5', 'OJ0', '27262-48-2', 'Levobupivacaine (hydrochloride)', 'Levobupivacaine hydrochloride', 'Levobupivacaine HCl', 'Chirocaine', 'Levobupivacaine hydrochloride [USAN]', '(S)-1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride', '(S)-Bupivacaine hydrochloride', ""(S)-1-Butyl-2',6'-pipecoloxylidide monohydrochloride"", '(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride', 'J998RDZ51I', 'DTXSID9046071', 'CHEBI:31772', 'Bupivacaine (-)-form hydrochloride', '(S)-1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide monohydrochloride', '(S)-(-)-Bupivacaine monohydrochloride', '27262-48-2 (HCl)', 'DTXCID7026071', 'Bupicaine hydrochloride (-)', 'CAS-27262-48-2', '(S)-(-)-Bupivacaine hydrochloride', 'UNII-J998RDZ51I', 'Popscaine', 'Chirocaine (TN)', 'levobupivacaine hydrochloride (anhydrous)', 'SCHEMBL34174', '(S)-(-)-Bupivacaine HCl', '(-)-Bupivacaine hydrochloride', 'levobupivacaine monohydrochloride', 'CHEMBL1200749', 'HY-B0653A', ""2',6'-Pipecoloxylidide, 1-butyl-, hydrochloride, (-)-"", 'MR-8-A2', '(S)-(-)-BupivacaineHydrochloride', 'LEVOBUPIVACAINE HCL [VANDF]', '(-)-(S)-Bupivacaine hydrochloride', 'ACT04726', 'Tox21_111706', 'MFCD01704265', 's4061', 'AKOS016001444', 'Tox21_111706_1', 'AC-2097', 'CCG-267755', 'CS-4301', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, monohydrochloride, (2S)-', 'NCGC00178579-04', 'AS-15053', 'Levobupivacaine hydrochloride (JAN/USAN)', 'LEVOBUPIVACAINE HYDROCHLORIDE [JAN]', 'LEVOBUPIVACAINE HYDROCHLORIDE [MART.]', 'LEVOBUPIVACAINE HYDROCHLORIDE [WHO-DD]', 'Levobupivacaine hydrochloride, >=98% (HPLC)', 'D01287', 'BUPIVACAINE (-)-FORM HYDROCHLORIDE [MI]', 'EN300-7387862', ""(S)-1-butyl-2',6'-pipecoloxylidide hydrochloride"", 'LEVOBUPIVACAINE HYDROCHLORIDE [ORANGE BOOK]', 'Q27114682', '(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride', '(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-,monohydrochloride, (2S)-', 'Levobupivacaine', 'Levobupivacaine (hydrochloride)', '27262-48-2']"	288.220164	3.4065100000000017	positive	mcebio	pluskal_mce_1D1_A22_id
XFYDIVBRZNQMJC-UHFFFAOYSA-N	XFYDIVBRZNQMJC	Clc1c(NC2=NCCN2)c2nsnc2cc1	Clc1c(NC2=NCCN2)c2nsnc2cc1	tizanidine	['tizanidine', '51322-75-9', 'Sirdalud', 'Ternelin', 'Zanaflex', 'Tizanidina', 'Tizanidinum', '5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine', 'Tizanidinum [INN-Latin]', 'Tizanidina [INN-Spanish]', '5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole', 'UNII-6AI06C00GW', 'Tizanidine (INN)', 'BRN 0618691', '6AI06C00GW', 'DTXSID9023679', 'CHEBI:63629', 'CHEMBL1079', '2,1,3-Benzothiadiazole-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-', 'DTXCID203679', '2,1,3-Benzothiadiazole, 5-chloro-4-(2-imidazolin-2-ylamino)-', 'NCGC00160529-01', 'TIZANIDINE [INN]', 'Tizanidinum (INN-Latin)', 'Tizanidina (INN-Spanish)', 'Tizanidine [INN:BAN]', '4-chloro-n-(4,5-dihydro-1h-imidazol-2-yl)-8-thia-7,9-diazabicyclo(4.3.0)nona-2,4,6,9-tetraen-5-amine', 'Sirdalud (TN)', 'CAS-51322-75-9', 'Tizanidin', 'SR-01000765392', '5-chloro-4-(2-imidazolin-2-yl-amino)-2,1,3-benzothiadiazole', '2,1,3-Benzothiadiazol-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-', 'TIZANIDINE [MI]', 'TIZANIDINE [VANDF]', 'TIZANIDINE [WHO-DD]', 'SCHEMBL60334', 'MLS006011763', 'BIDD:GT0580', 'GTPL7308', 'M03BX02', 'HMS2089B03', 'HMS3743M03', 'HMS3886K10', 'BCP12884', 'HY-B0194', 'Tox21_111876', 'BDBM50240671', 's5537', 'AKOS005530682', 'Tox21_111876_1', 'CCG-266992', 'DB00697', 'SDCCGSBI-0633792.P001', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-amine', 'NCGC00160529-02', 'NCGC00160529-03', 'NCGC00160529-04', 'NCGC00160529-05', 'NCGC00160529-06', 'NCGC00160529-14', 'SMR000857268', 'TS-09583', 'FT-0639985', 'NS00004621', 'C07452', 'D08611', 'F20799', 'AB00698468-04', 'AB00698468-06', 'AB00698468_07', 'A828535', 'EN300-27019999', 'L001084', 'Q423538', 'SR-01000765392-2', 'BRD-K06335600-003-16-5', '5-chloro-4-(2-imidazolin-4-on-2-ylamino)-2,1,3-benzothiadiazole', '(5-Chloro-benzo[1,2,5]thiadiazol-4-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-benzo[c][1,2,5]thiadiazol-4-amine', 'N-(5-Chloro-2,1,3-benzothiadiazol-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)amine #', 'MFCD00865192', 'STK711168', 'DB-051946', '5-chloro-4-(2-imidazolin-2-ylamino)benzo-2,1,3-thiadiazole', '64461-82-1', 'Tizanidine (hydrochloride)', 'Tizanidine hydrochloride', 'Tizanidine Hcl', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine hydrochloride', 'DS 103-282', '5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-amine hydrochloride', 'AN021', 'B53E3NMY5C', 'Tizanidine (as hydrochloride)', '5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole monohydrochloride', '5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hydrochloride', 'DS-103-282', '5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole hydrochloride', 'AN-021', '64461-82-1 (HCl)', '2,1,3-Benzothiadiazol-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-, monohydrochloride', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazole-4-amine hydrochloride', '74113-36-3', 'SMR000499584', 'Tizanidinehydrochloride', 'UNII-B53E3NMY5C', 'Tizanidine * HCl', 'Zanaflex (TN)', 'MFCD00798231', 'Tizanidine hydrochloride [USAN:USP:JAN]', '5-Iodoisoquinolin-8-ol', 'SCHEMBL41199', 'MLS001076686', 'MLS001306412', 'MLS001333593', 'CHEBI:9609', 'Tizanidine hydrochloride- Bio-X', 'CHEMBL1200329', 'DTXSID9046990', 'DS-103282 ch', 'HY-B0194A', 'AN-021A', 'NVD-422', 'AMY18121', 'BCP28540', 'Tox21_501114', 's1437', 'TIZANIDINE HYDROCHLORIDE [MI]', 'Tizanidine hydrochloride (JP17/USP)', 'TIZANIDINE HYDROCHLORIDE [JAN]', 'AKOS005267234', 'BRN0618691', 'CCG-220602', 'CCG-222418', 'KS-1120', 'LP01114', 'NC00654', 'TIZANIDINE HYDROCHLORIDE [USAN]', 'TIZANIDINE HYDROCHLORIDE [MART.]', 'TIZANIDINE HYDROCHLORIDE [VANDF]', 'NCGC00261799-01', 'TIZANIDINE HYDROCHLORIDE [WHO-DD]', 'AC-22546', 'BT164478', 'DB-011661', 'DS-103282', 'DS103-282', 'FT-0656022', 'SW199068-2', 'T2527', 'EN300-49853', 'TIZANIDINE HYDROCHLORIDE [ORANGE BOOK]', 'D00776', 'D70434', 'TIZANIDINE HYDROCHLORIDE [EP MONOGRAPH]', 'TIZANIDINE HYDROCHLORIDE [USP IMPURITY]', 'TIZANIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'Tizanidine hydrochloride, >=98% (HPLC), powder', 'SR-01000765392-4', 'Q27274381', 'Tizanidine hydrochloride 100 microg/mL in Acetonitrile', 'Z594284192', '5-chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazolehydrochloride', 'Tizanidine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(5-chloro-2,1,3-benzothiadiazol-4-yl)-(4,5-dihydro-1H-imidazol-2-yl)azanium;chloride', '5-(Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine hydrochloride', '5-CHLORO-4-(2-IMIDAZOLIN-2-YLAMINO)-2,1,3-BENZOTHIADIAZOLE MONOHYDROCHLORIDE.', '5-Chloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]-2,1,3-benzothiadiazole Hydrochloride', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3benzothiadiazole-4-amine hydrochloride', '5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-aminehydrochloride', 'Tizanidine hydrochloride, 500 mug/mL in methanol, certified reference material', 'Tizanidine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'tizanidine', 'Tizanidine (hydrochloride)', '64461-82-1']	253.018894	0.90677	positive	mcebio	pluskal_mce_1D1_A22_id
DGEZNRSVGBDHLK-UHFFFAOYSA-N	DGEZNRSVGBDHLK	c1cc2ccc3cccnc3c2nc1	c1cc2ccc3cccnc3c2nc1	1,10-phenanthroline	['1,10-phenanthroline', '66-71-7', 'o-phenanthroline', 'Phenanthroline', '4,5-diazaphenanthrene', '1,10-o-phenanthroline', 'orthophenanthroline', '2-phenanthroline', 'beta-phenanthroline', 'phen', '1,10-Phenanthroline anhydrous', '1,10-Fenanthrolin', '.beta.-Phenanthroline', 'MFCD00011678', '[1,10]phenanthroline', '1,10-Phenanthroline, Anhydrous', 'MLS000069797', 'CHEMBL415879', 'NSC 4265', 'DTXSID1025857', 'CHEBI:44975', 'W4X6ZO7939', 'NSC-4265', 'NSC203545', 'NSC-203545', 'NSC4265', 'SMR000058190', 'DTXCID405857', 'O-PHE', 'MLS002701886', 'CAS-66-71-7', 'PHN', '1,10-Fenanthrolin [Czech]', 'Activ-8', 'CCRIS 4855', 'EINECS 200-629-2', 'Phenanthroline, 1,10-', 'NSC 203545', 'phenantroline', 'UNII-W4X6ZO7939', 'Cyto5A5', '1,10-phenanthrolin', '1,10-phenantroline', '1,10-phenathroline', '1,10 phenanthroline', '1,10-Fenanthroline', '1.10-phenanthroline', '1,1 0-phenanthroline', 'Opera_ID_711', '[1,10]-Phenanthroline', 'Lopac-P-9375', 'PHENANTHROLINE, O-', 'Activ-8 in hexylene glycol', 'cid_1318', 'SCHEMBL8312', 'NCIStruc1_000192', 'NCIStruc2_000199', 'Lopac0_000985', 'O-PHENANTHROLINE [MI]', 'GTPL12425', 'WLN: T B666 CN NNJ', 'NCI4265', '1,10-Phenanthroline (anhydrous)', '1,10-Phenanthroline, >=99%', 'HMS2234D03', 'HMS3263E11', 'HMS3371F11', 'AMY25754', 'Tox21_201998', 'Tox21_303111', 'Tox21_500985', 'BDBM50092158', 'CCG-38059', 'NCGC00013043', 's6830', 'AKOS000281773', 'AC-3314', 'CS-W004544', 'DB02365', 'HY-W004544', 'LP00985', 'SDCCGSBI-0050958.P003', 'NCGC00013043-02', 'NCGC00013043-03', 'NCGC00013043-04', 'NCGC00013043-05', 'NCGC00013043-06', 'NCGC00013043-07', 'NCGC00013043-08', 'NCGC00013043-09', 'NCGC00013043-10', 'NCGC00013043-13', 'NCGC00091201-01', 'NCGC00091201-02', 'NCGC00091201-03', 'NCGC00091201-04', 'NCGC00257123-01', 'NCGC00259547-01', 'NCGC00261670-01', 'AC-18353', 'AS-14043', 'NCI60_003976', 'SY004548', 'EU-0100985', 'FT-0606035', 'FT-0660636', 'NS00010855', 'P0221', 'P0879', 'P1826', 'P2099', 'EN300-35040', 'C00604', 'O10332', 'P 9375', 'A835532', 'AA-860/25004133', 'Q416005', 'SR-01000076093', 'CU-00000000156-1', 'doi:10.14272/DGEZNRSVGBDHLK-UHFFFAOYSA-N.1', 'J-610043', 'SR-01000076093-1', 'W-104740', 'F3377-1129', 'Titration solution for quantitative analysis of butyllithium', '1,10-Phenanthroline in combination with isoniazid and rifampicin', 'InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8', '1,10  CPhenanthroline anhydrous', 'STL069281', 'DB-013750', '1,10-phenanthroline', 'o-Phenanthroline', '66-71-7']	180.068748	1.92616	positive	mcebio	pluskal_mce_1D1_A22_id
WBBVXGHSWZIJST-RLQYZCPESA-N	WBBVXGHSWZIJST	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(=O)C(O)C5(C)C23)OC(=O)CC14	C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14	Ailanthone	['Ailanthone', '981-15-7', 'Ailantone', 'CHEBI:2522', '(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione', '13-Dehydrochaparrinone', '(1R,2R,3aS,3a1S,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-8,11a-dimethyl-3-methylene-2,3,3a,4,7,7a,11,11a-octahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH,11bH)-dione', 'Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-', 'CHEMBL161015', 'Ailanthone, >=98% (HPLC)', 'SCHEMBL10734384', 'DTXSID10913455', 'HY-N1943', 's6885', 'AKOS032962054', '2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-beta-dimethyl-3-methylene-1-alpha,2-beta,11-beta-trihydroxy-', 'MS-26104', 'Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12alpha)-', 'CS-0018254', 'NS00094262', 'o13-Dehydrochaparrinoneo13-Dehydrochaparrinone', 'C08747', 'Q13923477', 'Z3251707588', 'Picrasa-3,13(21)-dien-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.)', 'Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12beta)-', 'TIX', 'Δ13-Dehydrochaparrinone', 'Ailanthone', 'Ailanthone', '981-15-7']	376.152203	0.0862999999999993	negative	mcebio	pluskal_mce_1D1_A22_id
JPMYFOBNRRGFNO-UHFFFAOYSA-N	JPMYFOBNRRGFNO	COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1	COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1	Genkwanin	"['Genkwanin', '437-64-9', ""4',5-Dihydroxy-7-methoxyflavone"", 'Gengkwanin', 'Puddumetin', '7-O-Methylapigenin', 'Apigenin 7-methyl ether', ""5,4'-Dihydroxy-7-methoxyflavone"", '7-Methylapigenin', '7-Methoxyapigenin', 'Gonkwanin', '5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one', '5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one', '4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-', '5K3I5D6B2B', 'CHEMBL210635', 'CHEBI:75718', 'UNII-5K3I5D6B2B', 'Henquanin', ""4'',5-dihydroxy-7-methoxyflavone"", ""7'O-methyl-apigenin"", 'Spectrum_000330', 'SpecPlus_000835', '4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-', 'Spectrum2_001355', 'Spectrum3_001401', 'Spectrum4_001667', 'Spectrum5_000573', 'BSPBio_003042', 'KBioGR_002193', 'KBioSS_000810', 'DivK1c_006931', 'Genkwanin, analytical standard', 'SCHEMBL866123', 'SPBio_001569', 'Genkwanin, >=98% (HPLC)', 'KBio1_001875', 'KBio2_000810', 'KBio2_003378', 'KBio2_005946', 'KBio3_002262', 'DTXSID80195908', 'JPMYFOBNRRGFNO-UHFFFAOYSA-N', 'HY-N0731', ""4'',5-dihydroxy-7-methoxy flavone"", 'BDBM50187658', 'CCG-38838', 'LMPK12111018', 'MFCD00017452', 's9287', 'AKOS015896775', ""Flavone, 4',5-dihydroxy-7-methoxy-"", 'n-2,4-dimethylphenyl-n-methylformamidine', 'NCGC00178332-01', 'NCGC00178332-02', 'AC-34953', 'AS-60761', '1ST158067', 'CS-0009744', 'FT-0617186', 'NS00083543', ""4',5-Dihydroxy-7-methoxyflavone, AldrichCPR"", 'C10046', 'A913691', 'Q3050376', 'BRD-K29160894-001-02-9', '5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one', '5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one #', 'apigenin-7-methyl ether', 'DB-051163', 'A14787', 'Genkwanin', 'Genkwanin', '437-64-9']"	284.068473	1.5840199999999998	both	mcebio	pluskal_mce_1D1_A22_id
NQHNLNLJPDMBFN-UHFFFAOYSA-O	NQHNLNLJPDMBFN	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1	OTILONIUM	"['OTILONIUM', 'Octylonium', '105360-89-2', 'Otilonium ion', 'Otilonium cation', 'Diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium', '6330179ARU', 'N,N-Diethyl-N-methyl-2-(4-(2-(octyloxy)benzamido)benzoyloxy)ethanaminium', 'Ethanaminium, N,N-diethyl-N-methyl-2-((4-((2-(octyloxy)benzoyl)amino)benzoyl)oxy)-', '2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate', 'NCGC00163507-01', 'UNII-6330179ARU', 'OTILONIUM [WHO-DD]', 'CHEMBL1433361', 'DTXSID0048391', 'SCHEMBL20352274', 'CHEBI:135780', 'DB13500', 'NCGC00163507-02', 'NS00070393', 'AB01566869_01', 'Q27263551', 'N-diethylmethylammoniummethyl-p-(2-(N-octyloxy)benzoyl)aminobenzoate bromide', '7TB', '26095-59-0', 'Otilonium (bromide)', 'Otilonium Bromide', 'Octylonium bromide', 'SP63', 'Doralin', 'Spasmoctyl 40', '21HN3N72PV', 'DTXSID0046357', 'Spasmomen', 'SP-63', 'Otilonium bromide (INN)', 'Diethyl(2-hydroxyethyl)methylammonium bromide p-(o-(octyloxy)benzamido)-benzoate', 'diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;bromide', 'OTILONIUM BROMIDE [INN]', 'DTXCID8026357', 'Otilonii bromidum', 'Ottilonio bromuro', 'N,N-diethyl-N-methyl-2-(4-(2-(octyloxy)benzamido)benzoyloxy)ethanaminium bromide', 'Ottilonio bromuro [Italian]', ""Bromure d'otilonium"", 'Bromuro de otilonio', 'Otilonium bromide [INN:BAN]', 'CAS-26095-59-0', 'Otilonii bromidum [INN-Latin]', ""Bromure d'otilonium [INN-French]"", 'Bromuro de otilonio [INN-Spanish]', 'EINECS 247-457-4', 'UNII-21HN3N72PV', 'Octylonium bromide;SP63', 'Diethyl(2-hydroxyethyl)methylammonium bromide p-(o-(octyloxy)benzamido)benzoate', 'Ethanaminium, N,N-diethyl-N-methyl-2-((4-((2-(octyloxy)benzoyl)amino)benzoyl)oxy)-, bromide', 'MLS006011208', 'SCHEMBL109554', 'OTILONIUM BROMIDE [MI]', 'CHEMBL2103773', 'HY-B0499A', 'OTILONIUM BROMIDE [MART.]', 'HMS3651L16', 'HMS3885I05', 'OTILONIUM BROMIDE [WHO-DD]', 'BCP09737', 'Tox21_112059', 'MFCD00211142', 'Otilonium bromide, >=98% (HPLC)', 's3047', 'AKOS015833077', 'Tox21_112059_1', 'CCG-270064', 'KS-1278', 'Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, p-(o-(octyloxy)benzamido)benzoate', 'N,N-diethyl-N-methyl-2-((4-(2-(octyloxy)benzamido)benzoyl)oxy)ethan-1-aminium bromide', 'N,N-diethyl-N-methyl-2-((4-(2-(octyloxy)benzamido)benzoyl)oxy)ethanaminium bromide', 'NCGC00163507-03', 'Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1)', 'SMR004702974', 'FT-0630523', 'SW219209-1', 'D07083', 'Q920900', 'J-016250', 'J-523842', 'Octylonium bromide; SP63', 'OTILONIUM', 'Otilonium (bromide)', '26095-59-0']"	483.321734	5.368960000000006	positive	mcebio	pluskal_mce_1D1_A22_id
AOBORMOPSGHCAX-DGHZZKTQSA-N	AOBORMOPSGHCAX	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1OC(=O)CCC(=O)OCCO	Cc1c(C)c2c(CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)c(C)c1OC(=O)CCC(=O)OCCO	NCGC00183103-01	['NCGC00183103-01', 'NS00077970', '9002-96-4', 'Tocofersolan', 'TPGS; D-α-Tocopherol polyethylene glycol 1000 succinate; Vitamin E-TPGS', 'NCGC00183103-01', 'Tocofersolan', '9002-96-4']	574.42334	7.212100000000008	missing	mcebio	pluskal_mce_1D1_A22_id
TYMRLRRVMHJFTF-UHFFFAOYSA-N	TYMRLRRVMHJFTF	NCc1ccc(S(N)(=O)=O)cc1	NCc1ccc(S(N)(=O)=O)cc1	mafenide	['mafenide', '138-39-6', '4-(Aminomethyl)benzenesulfonamide', '4-Aminomethylbenzenesulfonamide', 'Ambamide', 'Sulfamylon', 'Emilene', 'Homonal', 'Homosul', 'Benzamsulfonamide', 'Homosulfanilamide', 'Malfamin', 'Maphenid', 'Maphenide', 'Benzenesulfonamide, 4-(aminomethyl)-', 'Marprontil', 'Mesudrin', 'Neofamid', 'Paramenyl', 'Septicid', 'Mesudin', '4-Homosulfanilamide', 'Homosulfaminum', '4-(aminomethyl)benzene-1-sulfonamide', 'Bensulfamide', 'Mafenida', 'Mafenidum', 'p-(Aminomethyl)benzenesulfonamide', '4-sulfamoylbenzylamine', 'NSC-34632', 'Maphenidum', 'alpha-Amino-p-toluenesulfonamide', 'Mafenidum [INN-Latin]', 'Mafenida [INN-Spanish]', '4-Homosufanilamide', 'EINECS 205-326-9', '4-(aminosulfonyl)benzylamine', 'NSC 34632', 'UNII-58447S8P4L', 'D06BA03', '.alpha.-Amino-p-toluenesulfonamide', 'p-Toluenesulfonamide, alpha-amino-', 'CHEMBL419', '58447S8P4L', 'p-Aminomethylbenzenesulfonamide', 'CHEBI:6633', 'DTXSID6047860', 'NSC34632', 'p-Toluenesulfonamide, .alpha.-amino-', 'Mafenidum (INN-Latin)', 'Mafenida (INN-Spanish)', 'MAFENIDE (MART.)', 'MAFENIDE [MART.]', 'Mafenide [USAN:INN:BAN]', 'NCGC00016403-01', 'CAS-138-37-4', '6LH', 'Masudin (Salt/Mix)', 'Marfanil (Salt/Mix)', 'Spectrum_000885', 'MAFENIDE [USAN]', 'Mafenide (USAN/INN)', 'MAFENIDE [INN]', 'MAFENIDE [MI]', '4-sulfamoyl-benzyl-amine', 'MAFENIDE [VANDF]', 'Prestwick0_000166', 'Prestwick1_000166', 'Prestwick2_000166', 'Prestwick3_000166', 'Spectrum2_000095', 'Spectrum3_000482', 'Spectrum4_000034', 'Spectrum5_000916', 'Homosulfamine (Salt/Mix)', 'MAFENIDE [WHO-DD]', 'Oprea1_593766', 'Oprea1_661906', 'SCHEMBL41628', 'BSPBio_000031', 'BSPBio_001943', 'KBioGR_000467', 'KBioSS_001365', 'BIDD:GT0346', 'DivK1c_000363', 'SPBio_000050', 'SPBio_001952', 'aromatic sulfonamide compound 6', 'BPBio1_000035', '4-Aminomethyl-benzenesulfonamide', '4-aminomethyl-benzenesulphonamide', 'DTXCID2027836', 'BDBM10860', 'GTPL12697', 'KBio1_000363', 'KBio2_001365', 'KBio2_003933', 'KBio2_006501', 'KBio3_001443', 'NINDS_000363', 'BCPP000172', 'HY-B0614', 'aromatic/heteroaromatic sulfonamide 5', 'MFCD00072084', 'TQ0026', 'AKOS001074998', 'BCP9000891', 'DB06795', 'GS-4341', 'SDCCGMLS-0003097.P003', 'IDI1_000363', 'NCGC00016403-02', 'NCGC00016403-03', 'NCGC00016403-04', 'NCGC00016403-11', 'BCP0726000212', 'SBI-0051431.P003', '4-(AMINOMETHYL)-1-BENZENESULFONAMIDE', 'AB00053492', 'AM20050422', 'FT-0682668', 'NS00007705', 'EN300-35248', 'C07106', 'D02351', 'AB00053492_18', 'A886248', 'Q3843044', 'alpha-aminotoluene-4-sulphonamide; maphenide;Mafenide', 'Marfanil', '4-(Aminomethyl)Benzene-1-Sulfonamide Hydrochloride', 'BBL012326', 'STK083032', 'DB-002011', '13009-99-9', 'Mafenide (Acetate)', 'MAFENIDE ACETATE', '4-(AMINOMETHYL)BENZENESULFONAMIDE ACETATE', 'Mafenamide acetate', 'Benzenesulfonamide, 4-(aminomethyl)-, monoacetate', 'acetic acid;4-(aminomethyl)benzenesulfonamide', 'Mafatate', 'RQ6LP6Z0WY', 'Maphenide acetate', 'Benzenesulfonamide, 4-(aminomethyl)-, acetate (1:1)', 'Winthrocine', 'Sulfamilon', '4-(aminomethyl)benzene-1-sulfonamide; acetic acid', 'alpha-Amino-p-toluenesulfonamide monoacetate', '4-(Aminomethyl)benzenesulfonamide monoacetate', 'alpha-Aminotoluene-4-sulphonamide monoacetate', 'EINECS 235-855-0', 'UNII-RQ6LP6Z0WY', 'Mafenide acetate [USP:JAN]', 'Sulfamylon (TN)', 'MFCD00072089', 'Mafenide acetate salt', 'p-Toluenesulfonamide, alpha-amino-, monoacetate', 'SCHEMBL41627', 'Mafenide acetate (JAN/USP)', 'MLS000069581', 'MAFENIDE ACETATE [MI]', 'MAFENIDE ACETATE [JAN]', 'CHEMBL1201161', 'MAFENIDE ACETATE [VANDF]', 'CHEBI:31792', 'HY-B0614A', 'DTXSID00156334', 'MAFENIDE ACETATE [MART.]', 'MAFENIDE ACETATE [USP-RS]', 'MAFENIDE ACETATE [WHO-DD]', 'HMS2231M06', 'HMS3259N08', 'HMS3370M14', 'ALBB-014887', 'BCP28537', 's3647', 'MAFENIDE ACETATE [GREEN BOOK]', 'AKOS000121908', 'MAFENIDE ACETATE [ORANGE BOOK]', 'CCG-266920', 'DS-2178', 'NC00709', '4-(Aminomethyl)Benzenesulfonimideacetate', 'MAFENIDE ACETATE [USP MONOGRAPH]', 'AC-22835', 'SMR000058778', '4-(Aminomethyl)benzenesulfonamide (acetate)', 'DB-041939', 'AM20050421', 'FT-0630395', 'EN300-30046', 'D01166', 'A806018', 'W-108356', '.ALPHA.-AMINO-P-TOLUENESULFONAMIDE MONOACETATE', 'Q27288250', 'Z1741980223', 'Mafenide Acetate; 4-(aminomethyl)-benzenesulfoamide monoacetate', 'Mafenide acetate, United States Pharmacopeia (USP) Reference Standard', 'mafenide', 'Mafenide (Acetate)', '13009-99-9']	186.046299	-0.37002	positive	mcebio	pluskal_mce_1D1_A22_id
KGEKLUUHTZCSIP-HOSYDEDBSA-N	KGEKLUUHTZCSIP	CC(=O)OC1CC2CCC1(C)C2(C)C	CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	(-)-Bornyl acetate	['(-)-Bornyl acetate', '5655-61-8', 'BORNYL ACETATE', 'L-bornyl acetate', '76-49-3', '(-)-Borneol acetate', 'Levo-bornyl acetate', 'L-Born-2-yl acetate', 'Bornyl acetate [USAN]', 'Bornyl acetate, (-)-', 'UNII-24QAP1VCUX', '24QAP1VCUX', 'Borneol, acetate, (1S,2R,4S)-(-)-', '(-)Bronyl acetate', 'FEMA No. 2159', 'Borneol, acetate', '(+/-)-Bornyl acetate', 'EINECS 227-101-4', 'BORNYL ACETATE, L-', '1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol acetate', 'BORNYL ACETATE L-FORM', 'BORNEOL, L-, ACETATE', '1S-ENDO-BORNYL ACETATE', 'DTXSID3052228', 'FEMA NO. 4080', 'borneol acetate', 'BORNEOL ACETATE, (-)-', '(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate', 'EC 227-101-4', 'endo-bornyl acetate', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)-', 'Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S-endo)-', 'Bornyl acetic ether', '2-Camphanol acetate', '2-Camphanyl acetate', 'Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-', '[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-', 'endo-2-Camphanyl ethanoate', '(-)-Bornyl acetate, 95%', '213431586X', 'endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate', '(1S)-1,7,7-TRIMETHYLBICYCLO(2.2.1)-2-HEPTANOL ACETATE', 'Bornyl ethanoate', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1S,2R,4S)-', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2S,4R)-rel-', 'BICYCLO(2.2.1)HEPTAN-2-OL, 1,7,7-TRIMETHYL-, ACETATE, (1S-ENDO)-', 'Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)-', 'DTXSID7041675', 'Borneyl acetate', 'Bronyl acetate', 'NSC-407158', '(-)-Bornylacetat', '(-)Bornyl acetate', 'EINECS 200-964-4', 'UNII-213431586X', 'NSC 407158', 'AI3-00665', 'L-.alpha.-bornyl acetate', '1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate #', 'BORNYL ACETATE [MI]', 'BORNYL ACETATE [FCC]', '1S-endo-Bornyl acetate; l-Bornyl acetate; levo-Bornyl acetate', 'BORNYL ACETATE [FHFI]', 'BORNYL ACETATE [INCI]', 'SCHEMBL132358', 'Biphenyl-4-carbothioicacidamide', 'BORNYL ACETATE [MART.]', 'Bornyl acetate, >=98%, FG', '(-)-[(1S)-bornyl]-acetate', 'BORNYL ACETATE [WHO-DD]', 'CHEMBL3186761', 'DTXCID5030799', 'L-BORNYL ACETATE [FHFI]', 'HY-N0756A', '1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl acetate, endo-', 'KGEKLUUHTZCSIP-HOSYDEDBSA-N', 'BORNYL ACETATE L-FORM [MI]', 'Tox21_303841', 's3893', 'AKOS017343145', 'CCG-266560', 'DB14665', '(-)-Bornyl acetate, analytical standard', 'NCGC00357112-01', '1ST40225', 'AS-76314', 'Bornyl Acetate (Mixture of Diastereomers)', 'CAS-5655-61-8', 'CS-0017052', 'NS00078976', 'F16689', '(-)-BORNYL ACETATE (CONSTITUENT OF MYRRH)', 'inverted exclamation markY97% pound mixture pound(c)', 'Q27105264', '(-)-BORNYL ACETATE (CONSTITUENT OF MYRRH) [DSC]', '[(1S,2R,4S)-1,7,7-Trimethylnorbornan-2-yl] acetate', 'BORNYL ACETATE (CONSTITUENT OF CHAMOMILE) [DSC]', 'F0001-1483', '(-)-Bornyl acetate, primary pharmaceutical reference standard', '(1R,2S,4R)-REL-1,7,7-TRIMETHYLBICYCLO(2.2.1)HEPTAN-2-OL 2-ACETATE', 'laevo-bornyl acetate', 'Endo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate', 'L - born - 2 - yl acetate', '(1R,2S,4R)-rel-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 2-acetate', 'Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2S,4R)-rel-', 'Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-', '[(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate', '[(1S,4S,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] acetate', '(-)-Bornyl acetate', 'Bornyl acetate', '76-49-3']	196.14633	2.7643000000000013	missing	mcebio	pluskal_mce_1D1_A22_id
CQLRUIIRRZYHHS-LFXZADKFSA-N	CQLRUIIRRZYHHS	COc1c(O)ccc(-c2c(OC3OC(CO)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1	isorhamnetin-3-O-glucoside	"['isorhamnetin-3-O-glucoside', '5041-82-7', 'isorhamnetin 3-O-glucoside', 'Isorhamnetin-3-O-beta-D-Glucoside', 'Isorhamnetin 3-glucoside', 'isorhamnetin-3-Glu', 'UNII-BI252A6EPL', 'BI252A6EPL', 'isorhamnetin 3-O-beta-D-glucopyranoside', 'Isorhamnetin 3-O-beta-D-glucoside', 'CHEMBL234316', '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'CHEBI:75750', 'Isorhamnetin-3-O-|A-D-Glucoside', '4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-', '4H-1-Benzopyran-4-one, 3-(.beta.-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-', 'Isorhamnetin-3-O-galactoside', 'Isorhamnetin-3-O-b-D-Glucoside', '3-Glucosylisorhamnetin', 'Isorhamnetin-3-Oglucoside', 'SCHEMBL2025447', 'Isorhamnetin 3-beta-D-glucoside', 'CQLRUIIRRZYHHS-LFXZADKFSA-N', 'DTXSID601311218', 'HY-N0777', 'BDBM50379283', 'MFCD00017689', 'AKOS032948993', 'CCG-208394', 'CS-5409', 'Isorhamnetin-3-O-beta-D-glucopyranoside', 'NCGC00163573-01', 'AC-34958', 'AS-82867', 'NS00134343', 'A918376', 'ISORHAMNETIN 3-O-.BETA.-D-GLUCOPYRANOSIDE', 'SR-05000002275', 'SR-05000002275-2', 'Q27145528', 'ISORHAMNETIN-3-O-GLUCOSIDE (CONSTITUENT OF GINKGO)', 'ISORHAMNETIN-3-O-GLUCOSIDE (CONSTITUENT OF GINKGO) [DSC]', ""3,4',5,7-TETRAHYDROXY-3'-METHOXYFLAVONE 3-.BETA.-D-GLUCOPYRANOSIDE"", ""3,4',5,7-TETRAHYDROXY-3'-METHOXYFLAVONE 3-beta-D-GLUCOPYRANOSIDE"", '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside', '1085711-35-8', '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl .beta.-D-glucopyranoside', 'isorhamnetin-3-glucoside', '6743-92-6', 'ISORHAMNETIN-3-O-| cent-D-GLUCOSIDE', 'ISORHAMNETIN-3-O-?-D-GLUCOPYRANOSIDE', 'isorhamnetin-3-O-glucoside', 'Isorhamnetin-3-O-glucoside', '5041-82-7']"	478.111126	-2.4564999999999984	both	mcebio	pluskal_mce_1D1_A22_id
NEEQFPMRODQIKX-REOHCLBHSA-N	NEEQFPMRODQIKX	NC(CNC(=O)C(=O)O)C(=O)O	N[C@@H](CNC(=O)C(=O)O)C(=O)O	Dencichin	['Dencichin', 'Dencichine', '5302-45-4', 'L-Dencichin', '(S)-2-Amino-3-(carboxyformamido)propanoic acid', 'beta-ODAP', 'beta-N-oxalylamino-L-alanine', 'Ox-Dapro', '3-N-Oxalyl-L-2,3-diaminopropanoic acid', 'UNII-O8VT5BZ48B', 'Nbeta-Oxalylamino-L-alanine', 'O8VT5BZ48B', 'BOAA', '3-((Carboxycarbonyl)amino)-L-alanine', 'Neurotoxin (Lathyrus sativus)', 'beta-N-Oxalyl-L-alpha,beta-diaminopropionic acid', 'L-Alanine, 3-((carboxycarbonyl)amino)-', '(2S)-2-amino-3-(oxaloamino)propanoic acid', 'ODAP', '3-[(carboxycarbonyl)amino]-L-alanine', 'L-3-Oxalylamino-2-aminopropionic acid', 'BRN 2259036', '(2-Amino-2-carboxyethyl)-L-oxamic acid', '3-N-Oxalyl-L-2,3-diaminopropionic acid', 'N(3)-oxalyl-L-2,3-diaminopropionic acid', 'CHEBI:16399', 'beta-N-Oxalo-L-alpha,eta-diaminopropionic acid', 'beta-N-Oxalo-L-alpha,beta-diaminopropionic acid', '(S)-beta-Oxalyl-alpha,beta-diaminopropionic acid', 'OXAMIC ACID, (2-AMINO-2-CARBOXYETHYL)-, L-', '3-[(carboxycarbonyl)amino]alanine', 'N3-Oxalyl-L-2,3-diaminopropanoate', '3-((CARBOXYCARBONYL)AMINO)ALANINE, L-', '(2S)-2-amino-3-(carboxyformamido)propanoic acid', 'L-alpha-Amino-beta-oxalylaminopropionic acid', '(2S)-2-amino-3-[(carboxycarbonyl)amino]propanoic acid', 'beta-N-Oxalyl-L-alpha,beta-diaminopropionate', '(2S)-2-amino-3-((carboxycarbonyl)amino)propanoic acid', '| cent-odap', '3-(Oxaloamino)alanine', 'L-BOAA', '3-N-OXALYL-L-2,3-DIAMINOPROPANOICACID', '|A-n-oxalylamino-l-alanine', 'SCHEMBL829989', 'DTXSID90967517', '3-(Carboxycarbonylamino)-L-alanine', 'beta-ODAP, >=98% (HPLC)', 'HY-N1477', 'N.BETA.-OXALYLAMINO-L-ALANINE', 'AKOS006272383', 'beta-N-oxalylaminoalanine, (L)-isomer', 'AC-34759', 'AS-63463', 'oxalyldiaminopropionic acid, (L-Ala)-isomer', 'CS-0016985', 'FT-0773176', 'NS00094421', 'C04209', 'O10211', 'beta-N-oxalyl-l-alpha,beta-diaminopropanoic acid', 'Q409824', 'N-Oxalyl-L-alpha-beta-diaminopropionic acid (BOAA,ODAP)', 'Dencichin; ODAP', 'Dencichin', 'Dencichine', '5302-45-4']	176.043321	-2.4009	both	mcebio	pluskal_mce_1D1_A23_id
KRWMERLEINMZFT-UHFFFAOYSA-N	KRWMERLEINMZFT	Nc1nc(OCc2ccccc2)c2[nH]cnc2n1	Nc1nc(OCc2ccccc2)c2[nH]cnc2n1	o6-benzylguanine	['o6-benzylguanine', '19916-73-5', '6-O-Benzylguanine', '6-(Benzyloxy)-7H-purin-2-amine', 'O(6)-Benzylguanine', '2-Amino-6-(benzyloxy)purine', '6-(benzyloxy)-9H-purin-2-amine', '2-amino-6-benzyloxypurine', 'KRX-0402', '6-Benzyloxyguanine', '1000874-21-4', '2-Amino-6-(phenylmethoxy)-9H-purine', 'O-6-Benzylguanine', '6-phenylmethoxy-7H-purin-2-amine', '1H-Purin-2-amine, 6-(phenylmethoxy)-', '9H-Purin-2-amine, 6-(phenylmethoxy)-', '6-BENZYLGUANINE', 'MFCD00269931', 'NSC-637037', '01KC87F8FE', 'CHEMBL407874', '6-(benzyloxy)-1H-purin-2-amine', 'NSC637037', 'O(6)-Bgua', '6-(Benzyloxy)guanine', '6-(Phenylmethoxy)-1H-purin-2-amine', 'O6-BG', 'SMR000326791', 'Purine, 2-amino-6-(benzyloxy)-', 'NSC 637037', 'UNII-01KC87F8FE', 'CCRIS 9383', '6-benzyloxy-7H-purin-2-amine', 'o6-benzyl-guanine', 'O6 -benzylguanine', 'Purine, 8CI)', 'O6BG', 'Lopac-B-2292', 'O6-Benzylguanine- Bio-X', '6-benzyloxy-2-amino-purine', 'Lopac0_000181', 'SCHEMBL61740', 'MLS000859930', 'MLS001074887', 'MLS006010145', '6-benzyloxy-9H-purin-2-amine', 'BDBM5491', '2-Amino-6-benzyloxy-9H-purine', '0.4 CH3OH', 'DTXSID20173700', 'KRWMERLEINMZFT-UHFFFAOYSA-N', 'GLXC-25126', 'HMS2234P23', 'HMS3260F03', 'HMS3369A16', 'O6-BENZYLGUANINE [WHO-DD]', 'BCP08777', 'O6-Substituted Guanine Deriv. 31', '6-(Benzyloxy)-7H-purin-2-ylamine', 'Tox21_500181', 's3658', 'AKOS015919415', 'AKOS015963409', 'AC-1076', 'CCG-204276', 'CS-W002585', 'DB11919', 'HY-W002585', 'KS-5281', 'LP00181', 'SB17232', 'SDCCGSBI-0050169.P002', 'NCGC00015144-01', 'NCGC00015144-02', 'NCGC00015144-03', 'NCGC00015144-04', 'NCGC00015144-08', 'NCGC00093660-01', 'NCGC00093660-02', 'NCGC00260866-01', 'BB164163', 'NCI60_012280', 'Purine, 2-amino-6-(benzyloxy)- (, )', 'SY008080', 'O6-Benzylguanine, >=98% (TLC), solid', 'AM20060538', 'EU-0100181', 'FT-0650712', 'NS00069977', 'B 2292', 'SR-01000075709', 'Q7072275', 'SR-01000075709-1', 'W-201741', 'OBG', 'o6-benzylguanine', 'O6-Benzylguanine', '19916-73-5']	241.09636	0.1879499999999999	positive	mcebio	pluskal_mce_1D1_A23_id
CMOYPFUEZDEQEH-UHFFFAOYSA-N	CMOYPFUEZDEQEH	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c3)nc2)CC1	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c3)nc2)CC1	CDK4/6-IN-2	['CDK4/6-IN-2', '1800506-48-2', '5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-yl]pyrimidin-2-amine', 'SCHEMBL16891967', 'AKOS040732767', 'MS-29416', 'HY-114339', 'CS-0083151', 'F78028', 'CDK4/6-IN-2', 'CDK4/6-IN-2', '1800506-48-2']	506.271799	3.2578400000000016	positive	mcebio	pluskal_mce_1D1_A23_id
RFZKSQIFOZZIAQ-UHFFFAOYSA-N	RFZKSQIFOZZIAQ	CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1	CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1	CEP-33779	['CEP-33779', '1257704-57-6', 'CEP33779', 'N-(3-(4-methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine', '1346168-57-7', 'CHEMBL2062804', 'N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine', '[1,2,4]Triazolo[1,5-a]pyridin-2-amine, N-[3-(4-methyl-1-piperazinyl)phenyl]-8-[4-(methylsulfonyl)phenyl]-', 'RFZKSQIFOZZIAQ-UHFFFAOYSA-N', 'CEP 33779', 'TE2YU6E6YP', 'MLS006011248', 'GTPL9387', 'SCHEMBL2634485', 'BDBM99537', 'DTXSID30720926', 'HMS3651D13', 'BCP27756', 'EX-A1032', 'MFCD22683932', 's2806', 'AKOS025404934', 'CCG-265001', 'CS-3439', 'SB19296', 'compound 29 [PMID: 22594690]', 'NCGC00345854-01', 'NCGC00345854-06', 'AC-32809', 'AS-16293', 'HY-15343', 'SMR004703007', 'CEP-33779; CEP 33779', 'SW219454-1', 'US8501936, 35', 'A889937', '[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[3-(4-methyl-piperazin-1-yl)-phenyl]-amine', '[8-(4-Methylsulfonylphenyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl][3-(4-methylpiperazin-1-yl)phenyl]amine', '8-[4-(Methanesulfonyl)phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine', 'N-[3-(4-Methyl-1-piperazinyl)phenyl]-8-[4-(methylsulfonyl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine', 'CEP-33779', 'CEP-33779', '1257704-57-6']	462.183795	1.4511299999999996	positive	mcebio	pluskal_mce_1D1_A23_id
FATGTHLOZSXOBC-UHFFFAOYSA-N	FATGTHLOZSXOBC	Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O	Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O	851723-84-7	['851723-84-7', 'OC000459', 'timapiprant', '2-(5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl)acetic acid', 'OC-459', 'OC-000459', 'OC459', 'ODC-9101', 'OC000459(Timapiprant)', '1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)-', '2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetic Acid', '04XB9TB8OL', 'CHEMBL560993', 'CHF-6532', '851723-84-7 (free acid)', '(5-Fluoro-2-methyl-3-quinolin-2-ylmethylindo-1-yl)-acetic acid', '[5-Fluoro-2-methyl-3-(2-quinolinylmethyl)-1H-indol-1-yl]acetic acid', 'UNII-04XB9TB8OL', 'C21H17FN2O2', 'Timapiprant; OC-459', 'TIMAPIPRANT [INN]', 'TIMAPIPRANT [WHO-DD]', 'GTPL9277', 'SCHEMBL1782956', '851723-84-7, 950688-14-9 (sodium salt)', 'DTXSID00234343', 'EX-A090', 'HMS3651F15', 'HMS3748O11', 'BCP04237', '5-fluoro-2-methyl-3-(2-quinolinylmethyl)-1H-Indole-1-acetic acid', 'BDBM50296977', 'MFCD18633254', 's2822', 'AKOS016007630', 'BCP9001018', 'CCG-268010', 'CS-1285', 'DB11900', 'SB16523', 'NCGC00386286-04', 'AC-33103', 'AS-56024', 'HY-15342', 'BCP0726000084', 'AM20120668', 'FT-0729718', 'NS00072499', 'SW219412-1', 'Q27247701', 'DA-18057', '1422181-22-3', '851723-84-7', 'Timapiprant', '851723-84-7']	348.127406	3.291450000000001	both	mcebio	pluskal_mce_1D1_A23_id
ZIBMATWHOAGNTR-UHFFFAOYSA-N	ZIBMATWHOAGNTR	O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1	O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1	243967-42-2	['243967-42-2', '2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID', 'TCS-401', '2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid', 'CHEMBL139393', 'SCHEMBL4293286', 'TCS 401 pound>>TCS401', '1c88', 'BCP29628', 'BDBM50118792', 'DB03670', 'PD006716', 'NS00068658', 'TCS-401, TCS 401, TCS401', 'Q27094586', '2-(carboxyformamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid', '2-[(carboxycarbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid', 'N-(3-Carboxy-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-yl)oxamidic acid', '243966-09-8', 'TCS 401', '2-[(CARBOXYCARBONYL)AMINO]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE', 'TCS-401 (HCI)', 'TCS 401 (free base)', 'TCS-401 free base;TCS401 free base', '2-(Oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid hydrochloride', 'TCS401', 'TCS-401 Hydrochloride', 'TCS 401 HCl', 'SCHEMBL20542250', 'BCP29627', 'AKOS024457278', 'CS-5883', 'AC-35523', 'BS-16739', 'HY-12312', 'D84052', 'J-015495', '2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid;hydrochloride', '2-(Carboxyformamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid hydrochloride', 'TCS 401 Hydrochloride pound>>TCS401 Hydrochloride pound>>TCS-401 HCI pound>>TCS401 HCI pound>>TCS 401 HCI', '243967-42-2', 'TCS 401', '243966-09-8']	270.031042	-0.42964	both	mcebio	pluskal_mce_1D1_A23_id
HXXFSFRBOHSIMQ-FPRJBGLDSA-N	HXXFSFRBOHSIMQ	O=P(O)(O)OC1OC(CO)C(O)C(O)C1O	O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2255-14-3	['2255-14-3', 'galactose-1-phosphate', 'alpha-D-Galactose 1-phosphate', 'Galactose 1-phosphate', 'alpha-D-galactose-1-phosphate', 'alpha-D-Galactosyl phosphate', '1-O-phosphono-alpha-D-galactopyranose', 'D-Galactose 1-phosphate', 'alpha-D-Galactopyranosyl phosphate', 'galactose-1P', 'alpha-D-Gal-1-P', 'alpha-D-Galactopyranose 1-phosphate', 'alpha-D-galactopyranose, 1-(dihydrogen phosphate)', '4Z9Z6N3GH4', 'CHEBI:17973', '.alpha.-D-Galactose 1-phosphate', '[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate', 'galactose-1-P', '(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen phosphate', '{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid', 'GL1', 'a-D-Galactose 1-phosphate', '1z4n', '1z4o', 'a-D-Galactosyl phosphate', 'bmse000151', 'Epitope ID:145001', 'Galactopyranose 1-phosphate', 'UNII-4Z9Z6N3GH4', 'Galactopyranose, 1-phosphate', 'a-D-Galactopyranosyl phosphate', 'SCHEMBL285294', 'alpha-D-Galactose1-phosphate(and/orunspecifiedsalts)', '1-phosphate a-D-Galactopyranose', 'DTXSID80177082', '1-(dihydrogen phosphate) Galactitol', 'Galactitol, 1-(dihydrogen phosphate)', '.ALPHA.-D-GALACTOSYL PHOSPHATE', 'AKOS027323695', 'DB02317', '.ALPHA.-D-GALACTOPYRANOSYL PHOSPHATE', 'HY-113143', 'alpha-D-Galactopyranose, 1-phosphate (6CI)', 'CS-0062267', 'NS00069778', 'a-D-1-(dihydrogen phosphate) Galactopyranose', '.ALPHA.-D-GALACTOPYRANOSE, 1-PHOSPHATE', 'C00446', 'alpha-D-1-(dihydrogen phosphate) Galactopyranose', 'alpha-D-galactopyranose 1-(dihydrogen phosphate)', 'Q3082858', 'alpha-D-Galactopyranose, 1-(dihydrogen phosphate) (9CI)', '.ALPHA.-D-GALACTOPYRANOSE, 1-(DIHYDROGEN PHOSPHATE)', '.alpha.-D-Galactose 1-phosphate dipotassium salt pentahydrate', 'GALACTOPYRANOSE, 1-(DIHYDROGEN PHOSPHATE), .ALPHA.-D-', 'Galactopyranose, 1-(dihydrogen phosphate), alpha-D- (7CI,8CI)', '(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yldihydrogenphosphate', '[(2R, 3R, 4S, 5R, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate', 'alpha-D-Galactopyranose 1-phosphoric acid', 'WURCS=2.0/1,1,0/[a2112h-1a_1-5_1*OPO/3O/3=O]/1/', '19046-60-7', 'Galactose 1-phosphate Potassium salt', 'HY-113143A', 'CS-0076997', '2255-14-3', 'Galactose 1-phosphate Potassium salt', '19046-60-7']	260.029719	-3.1044000000000005	missing	mcebio	pluskal_mce_1D1_A23_id
CAOSCCRYLYQBES-UHFFFAOYSA-N	CAOSCCRYLYQBES	O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O	O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O	IOX2	['IOX2', '931398-72-0', 'IOX 2', '2-(1-benzyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)acetic acid', 'CHEMBL3186774', '2-[(1-benzyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid', 'N-[[1,2-Dihydro-4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]carbonyl]glycine', 'IOX2 sodium salt', 'JICL38', 'MLS006011057', 'GTPL8229', 'SCHEMBL8244419', 'CHEBI:95087', 'DTXSID70715755', 'EX-A099', 'HMS3426G15', 'HMS3651B12', 'BCP06141', 'BCP25372', 'BDBM50510124', 'MFCD22580424', 'NSC794199', 's2919', 'IOX2, >=98% (HPLC)', 'AKOS024458165', 'GSK-1002083-A', 'CCG-268051', 'CS-0988', 'NSC-794199', 'SB19301', 'IOX2 (May Contain ~10% Inorganics)', 'NCGC00344625-02', 'NCGC00344625-13', 'AC-32087', 'BS-17896', 'HY-15468', 'SMR004702849', 'FT-0746473', 'SW219205-1', 'Q27078086', 'N-(1-Benzyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonyl)glycine', 'sodium (1-benzyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonyl)glycinate', 'N-[[1,2-dihydro-4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]carbonyl]-glycine', 'IOX2(Glycine)', 'DA-40407', 'IOX2', 'IOX2', '931398-72-0']	352.105922	1.4694399999999996	both	mcebio	pluskal_mce_1D1_A23_id
ODNICNWASXKNNQ-UHFFFAOYSA-N	ODNICNWASXKNNQ	Cc1cc2c(cc1)NC(=O)OC21CCN(CCc2c(C)oc(-c3ccccc3)n2)CC1	Cc1cc2c(cc1)NC(=O)OC21CCN(CCc2c(C)oc(-c3ccccc3)n2)CC1	300816-15-3	"['300816-15-3', 'RS 504393', ""6-Methyl-1'-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one"", 'RS-504393', 'RS504393', ""6-Methyl-1'-[2-(5-methyl-2-phenyl-4-oxazolyl)ethyl]spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one"", 'CHEMBL134074', ""6-Methyl-1'-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)spiro-[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one"", ""6-Methyl-1'-[2-(5-methyl-2-phenyl-4-oxazolyl)ethyl]-spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one"", 'GTPL781', 'SCHEMBL9972645', 'CHEBI:93525', 'EX-A8014F', 'DTXSID20433290', 'BCPP000086', 'HMS3269M19', 'HMS3413F05', 'HMS3677F05', 'BCP02713', 'BDBM50133111', 'MFCD09038564', 'AKOS015842093', 'CS-0851', 'NCGC00167758-01', 'NCGC00167758-06', ""6-methyl-1'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one"", 'AS-74752', 'HY-15418', ""Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one,6-methyl-1'-[2-(5-methyl-2-phenyl-4-oxazolyl)ethyl]-"", 'BRD-K87510569-001-01-0', 'Q27088636', ""6-methyl-1''-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]spiro[1,4-dihydro-2H-benzo[d][1,3]oxazine-4,4''-(hexahydropyridine)]-2-one"", ""6-methyl-1'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidin]-2-one"", ""6-methyl-1'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one"", ""6-Methyl-1'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one"", '300816-15-3', 'RS 504393', '300816-15-3']"	417.205242	4.074870000000003	positive	mcebio	pluskal_mce_1D1_A23_id
GKWHICIUSVVNGX-UHFFFAOYSA-N	GKWHICIUSVVNGX	CN(C)C1CCc2c(C1)c1c(ccc(NC(=O)c3ccc(F)cc3)c1)[nH]2	CN(C)C1CCc2c(C1)c1c(ccc(NC(=O)c3ccc(F)cc3)c1)[nH]2	LY 344864 racemate	['LY 344864 racemate', '186543-64-6', 'LY 344864 (racemate)', 'N-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide', 'LY344864', 'LY344864racemate', 'GTPL21', 'LY344864 racemate HCl', 'SCHEMBL7665368', 'CHEMBL3186179', 'BDBM85195', 'GKWHICIUSVVNGX-UHFFFAOYSA-N', 'HMS3743O19', 'BCP23551', 'HY-13788C', 'PDSP1_001572', 'PDSP2_001556', 'AKOS040745394', 'CAS_5311097', 'NSC_5311097', 'NCGC00167736-01', 'MS-25440', 'CS-0022633', 'L000365', 'Q27083021', 'N-(6-dimethylamino-6,7,8,9-tetrahydro-5H-carbazol-3-yl)-4-fluorobenzamide', '6-(4-fluorobenzoyl)amino-3-(dimethyl)amino-1,2,3,4-tetrahydro-9H-carbazole', 'LY 344864 racemate', 'LY 344864 (racemate)', '186543-64-6']	351.174691	3.005040000000001	positive	mcebio	pluskal_mce_1D1_A23_id
KYYKGSDLXXKQCR-UHFFFAOYSA-N	KYYKGSDLXXKQCR	CC(C)(C)c1nn(-c2ccccc2)c(NC(=O)Nc2c(F)cc(Oc3c4ncc(=O)[nH]c4ncc3)cc2)c1	CC(C)(C)c1nn(-c2ccccc2)c(NC(=O)Nc2c(F)cc(Oc3c4ncc(=O)[nH]c4ncc3)cc2)c1	CCT196969	['CCT196969', '1163719-56-9', '1-(3-(tert-butyl)-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-((3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy)phenyl)urea', 'CHEMBL4216588', '1-(5-tert-butyl-2-phenylpyrazol-3-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea', 'GTPL9815', 'SCHEMBL3761639', 'C27H24FN7O3', 'KYYKGSDLXXKQCR-UHFFFAOYSA-N', 'BCP19551', 'EX-A1598', 'BDBM50457449', 'MFCD28384201', 's7743', 'AKOS027422849', 'CCG-269799', 'CCT-196969', 'CS-6229', '1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-oxo-3,4-dihydropyrido[3,2-b]pyrazin-8-yloxy)phenyl)urea', 'AC-36085', 'HY-12846', 'MS-29532', '1-(3-(t-Butyl)-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-((3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy)phenyl)urea', '1-(3-tert-Butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)urea', '3-(5-tert-butyl-2-phenylpyrazol-3-yl)-1-[2-fluoro-4-({3-oxo-5H-pyrido[2,3-b]pyrazin-8-yl}oxy)phenyl]urea', 'CCT196969', 'CCT196969', '1163719-56-9']	513.192466	3.917410000000001	both	mcebio	pluskal_mce_1D1_A24_id
ZVPDNRVYHLRXLX-UHFFFAOYSA-N	ZVPDNRVYHLRXLX	Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1	Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1	172889-26-8	['172889-26-8', 'PP1', '1-(tert-Butyl)-3-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'PP 1', 'PYRAZOLOPYRIMIDINE 1', 'PP-1', '1-tert-butyl-3-(4-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine', 'SA2ND7EHY4', 'PP-1 (enzyme inhibitor)', '1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine', 'CHEMBL306380', '1-ter-butyl-3-p-tolyl-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine', '1-tert-butyl-3-p-tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'AGL 1872', 'AGL-1872', 'EI-275', 'MFCD01076570', '4-AMINO-1-TERT-BUTYL-3-(4-METHYLPHENYL)PYRAZOLO[3,4-D]PYRIMIDINE', '1-(1,1-DIMETHYLETHYL)-1-(4-METHYLPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE', '1-(tert-butyl)-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '1-(1,1-Dimethylethyl)-3-(4-methylphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine', '1H-Pyrazolo(3,4-d)pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(4-methylphenyl)-', '4fev', 'ZVPDNRVYHLRXLX-UHFFFAOYSA-N', 'C16H19N5', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1-(1,1-dimethylethyl)-3-(4-methylphenyl)-', 'Kinome_2004', 'BiomolKI_000024', 'UNII-SA2ND7EHY4', 'BiomolKI2_000032', 'cid_1400', 'CBiol_001915', 'Oprea1_734810', 'BSPBio_001034', 'KBioGR_000374', 'KBioSS_000374', 'ksc-8-189', 'MLS000326642', 'SCHEMBL407934', 'BMK1-C12', 'GTPL8836', 'BCBcMAP01_000234', 'BDBM25116', 'KBio2_000374', 'KBio2_002942', 'KBio2_005510', 'KBio3_000727', 'KBio3_000728', 'DTXSID60274306', 'EX-A344', 'Bio1_000201', 'Bio1_000690', 'Bio1_001179', 'Bio2_000357', 'Bio2_000837', 'HMS1362D15', 'HMS1792D15', 'HMS1990D15', 'HMS2191A04', 'HMS3267F12', 'HMS3403D15', 'HMS3412M08', 'HMS3652F20', 'HMS3673K19', 'HMS3676M08', 'HMS3742E09', 'KUC105857N', 'AMY14210', 'BCP07604', 'AGL 1872;EI 275', 'EI 275', 'HB1334', 's7060', 'AKOS005080619', 'PP1, >=98% (HPLC)', 'CCG-100628', 'CS-1662', 'DB01809', 'MB01692', 'IDI1_002112', 'QTL1_000067', 'NCGC00163376-01', 'NCGC00163376-02', 'NCGC00163376-03', 'NCGC00163376-14', '12L-341S', 'AC-32819', 'HY-13804', 'SMR000179220', 'FT-0661640', 'NS00068894', 'SW220208-1', 'VU0205191-1', 'M02255', 'Src Inhibitor, PP1 - CAS 172889-26-8', 'J-010857', 'BRD-K47598052-001-04-2', 'BRD-K47598052-001-06-7', 'Q27088427', '1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine', '1-tert-butyl-3-(4-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-amine', '1-tert-butyl-3-(p-tolyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine', '4-Amino-5-(methylphenyl)-7-(tert.butyl)pyrazolo-(3,4-d)pyrimidine', 'AGL 1872; EI 275', '172889-26-8', 'PP1', '172889-26-8']	281.164046	1.89516	positive	mcebio	pluskal_mce_1D1_A24_id
RLJFTICUTYVZDG-UHFFFAOYSA-N	RLJFTICUTYVZDG	CSc1cc2c(cc1)Sc1ccccc1CC2N1CCN(C)CC1	CSc1cc2c(cc1)Sc1ccccc1CC2N1CCN(C)CC1	methiothepin	['methiothepin', 'Metitepine', 'Methiothepine', '20229-30-5', 'Metitepine [INN]', 'Metitepinum', 'Metitepina', 'Methiotepin', 'METHIOTHEPINMALEATE', '1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine', 'Ro-8-6837', '(+-)-10-(4-Methylpiperazinyl)-8-(methylthio)-10,11-dihydrodibenzo(b,f)thiepin', '(+-)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin', '(+-)-1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine', 'DTXSID2044000', 'CHEBI:64203', '1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine', '55D94103HL', 'NSC-759875', 'Ro 8-6837', 'NCGC00024665-03', '1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine', 'Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl-', 'Piperazine, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-', 'DTXCID0024000', 'MLS000859918', 'Metitepinum [INN-Latin]', 'Metitepina [INN-Spanish]', '1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methylpiperazine', '1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine', 'CAS-20229-30-5', 'Maleate, Methiothepin', 'SMR000326779', 'BRN 0626221', 'UNII-55D94103HL', '1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methylpiperazine mesylate salt', 'METITEPINE [MI]', 'Prestwick0_000375', 'Prestwick1_000375', 'Prestwick2_000375', 'Prestwick3_000375', 'Spectrum2_001967', 'Spectrum3_001602', 'Spectrum4_001092', 'Spectrum5_001832', 'Biomol-NT_000094', 'GTPL89', 'Dibenzo(b,f)thiepin, 10,11-dihydro-10-(4-methylpiperazinyl)-8-(methylthio)- (+-)', 'Lopac0_000804', 'BSPBio_000529', 'BSPBio_003203', 'KBioGR_001504', 'CHEMBL93240', 'DivK1c_000913', 'SCHEMBL113526', 'SPBio_002093', 'SPBio_002450', 'BPBio1_000583', 'BPBio1_001352', 'BDBM78940', 'cid_3039995', 'KBio1_000913', 'KBio3_002423', 'VUFB-6276', 'NINDS_000913', 'RLJFTICUTYVZDG-UHFFFAOYSA-N', 'HMS2089P11', 'Tox21 110916', 'Tox21_110916', 'AKOS005065442', 'Tox21_110916_1', 'AT37104', 'CCG-204888', 'NSC 759875', 'SDCCGSBI-0050781.P004', 'IDI1_000913', 'Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (+-)-', 'NCGC00024665-02', 'NCGC00024665-04', 'NCGC00024665-05', 'NCGC00024665-06', 'NCGC00024665-07', 'NCGC00024665-10', 'NCGC00024665-17', 'NCI60_002300', 'SBI-0050781.P003', 'AB00053700', 'AB00053700_19', 'EN300-2010375', 'L000397', 'Q6824154', 'BRD-A07932845-001-01-1', 'BRD-A07932845-050-05-9', 'BRD-A07932845-066-08-9', 'BRD-A07932845-103-01-5', 'Z2681892982', '1-methyl-4-(3-methylsulfanyl-5, 6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine', '1-methyl-4-(8-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine', 'mesylic acid;1-methyl-4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine', '1-methyl-4-[6-(methylsulfanyl)-2-thiatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl]piperazine', 'methanesulfonic acid;1-methyl-4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine', 'Piperazine, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, (2Z)-2-butenedioate (1:1)', '74611-28-2', 'Methiothepin mesylate', 'Methiothepin mesylate salt', '51482-89-4', 'methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine', 'Metitepine mesylate;Ro 8-6837 mesylate', 'Methiothepin methanesulfonate', '1-methyl-4-(8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine methanesulfonate', '1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methylpiperazine maleate', 'SR-01000075560', 'Methiothepinmesylate', 'Metitepine mesylate', 'Methiothepin (mesylate)', 'Ro 8-6837 mesylate', 'SCHEMBL466985', 'CHEMBL1256737', 'REGID_for_CID_3039995', 'DTXSID501017459', 'HMS2236E08', 'HMS3262B09', 'HMS3370K15', 'ZCA61128', 'Tox21_500804', 'AKOS026750379', 'CCG-213887', 'LP00804', 'NCGC00016164-02', 'NCGC00094137-01', 'NCGC00261489-01', 'MS-28239', 'Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate', 'HY-107836', 'Methiothepin mesylate serotinin 5-ht(1)ant', 'CS-0030713', 'EU-0100804', 'M-149', 'Methiothepin mesylate salt, >=98% (HPLC), solid', 'SR-01000075560-1', '1-[10,11-Dihydro--8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methylpiperazine mesylate', 'Piperazine, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, methanesulfonate (1:1)', 'Metitepine mesylate; Ro 8-6837 mesylate', 'methiothepin', 'Methiothepin mesylate', '74611-28-2']	356.138091	3.970850000000004	positive	mcebio	pluskal_mce_1D1_A24_id
YHUIUSRCUKUUQA-UHFFFAOYSA-N	YHUIUSRCUKUUQA	COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1	COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1	690206-97-4	"['690206-97-4', 'ZM 306416', 'ZM306416', 'N-(4-chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine', 'ZM-306416', 'ZM-306416(CB 676475)', 'C16H13ClFN3O2', 'CB 676475', 'CB-676475', 'CHEMBL150315', ""4-[(4'-chloro-2'-fluoro)phenylamino]-6,7-dimethoxyquinazoline"", 'Anilinoquinazoline deriv. 4', 'BDBM4621', 'GTPL8245', 'SCHEMBL3012896', 'CHEBI:92732', 'DTXSID90416176', 'HMS3651N06', 'N-(4-Chloro-2-fluorophenyl)-6,7-dimethoxy-4-quinazolinamine', 'AMY16243', 'BCP06445', 'HSCI1_000042', 'MFCD02683969', 's2897', 'AKOS025404926', 'CCG-267845', 'CS-1349', 'SB16593', 'NCGC00167747-01', 'AC-32069', 'AS-57308', 'CB676475', 'HY-13785', 'FT-0706412', 'SW219943-1', 'A866937', 'BRD-K41337261-001-01-4', 'BRD-K41337261-003-01-0', 'Q27089298', '4-Quinazolinamine,N-(4-chloro-2-fluorophenyl)-6,7-dimethoxy-', '4-Quinazolinamine, N-(4-chloro-2-fluorophenyl)-6,7-dimethoxy-', 'DA-41680', 'N-(2-Fluoro-4-chlorophenyl)-6,7-dimethoxyquinazoline-4-amine', 'CB 676475;ZM-306416;ZM306416;CB-676475;CB676475', '690206-97-4', 'ZM 306416', '690206-97-4']"	333.068033	2.06864	both	mcebio	pluskal_mce_1D1_A24_id
DRCNWQYEKZTTEW-UHFFFAOYSA-N	DRCNWQYEKZTTEW	CC(=O)Nc1nc2c(cc(-c3cc(NC(=O)OC4CCCCC4)c(C)nc3)cc2)s1	CC(=O)Nc1nc2c(cc(-c3cc(NC(=O)OC4CCCCC4)c(C)nc3)cc2)s1	PK68	['PK68', '2173556-69-7', 'cyclohexyl (5-(2-acetamidobenzo[d]thiazol-6-yl)-2-methylpyridin-3-yl)carbamate', 'Cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpyridin-3-yl]carbamate', 'CHEMBL5084283', 'SCHEMBL19807982', 'GLXC-25730', 'BCP32187', 'EX-A4768', 'PK-68;PK 68', 'AKOS040734982', 'MS-27468', 'HY-128348', 'CS-0099048', 'Z4185702546', 'PK68', 'PK68', '2173556-69-7']	424.156912	3.8819500000000025	both	mcebio	pluskal_mce_1D1_A24_id
NBMBIEOUVBHEBM-UHFFFAOYSA-N	NBMBIEOUVBHEBM	CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21	CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21	Emapunil	['Emapunil', '226954-04-7', 'AC-5216', 'Emapunil [INN]', 'XBD173', 'AC 5216', 'XBD-173', 'AC5216', 'N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide', 'N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide', 'CHEMBL513922', 'N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide', 'OG837L732J', 'UNII-OG837L732J', 'SX-5216', 'XBDl73', 'Emapunil(AC-5216)', 'Emapunil (AC 5216)', 'GTPL8704', 'SCHEMBL4757030', 'DTXSID40177220', 'NBMBIEOUVBHEBM-UHFFFAOYSA-N', 'BCP14398', 'BJA95404', 'EX-A1040', 'BDBM50266889', 'MFCD07772312', 's2592', 'AKOS025142074', 'CS-3470', 'DB12666', '9H-Purine-9-acetamide,N-ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-N-(phenylmethyl)-', 'NCGC00387260-05', 'AC-35682', 'AS-16517', 'HY-15527', 'XBD173, >=98% (HPLC)', 'FT-0700470', 'NS00068365', 'A878467', 'J-690266', 'Q15408410', 'N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-purin-9-yl)acetamide', 'N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)ethanamide', 'N-benzyl-N-ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-9H-purin-9-acetamide', 'N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(phenylmethyl)acetamide', 'N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-8,9-dihydro-7H-purin-9-yl)acetamide', 'N-Ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-N-(phenylmethyl)-9H-purine-9-acetamide', 'DA-43175', 'AC-5216; XBD-173', 'Emapunil', 'Emapunil', '226954-04-7']	401.185175	2.8824400000000017	positive	mcebio	pluskal_mce_1D1_A24_id
TZTRUHFXPVXWRD-QTQZEZTPSA-N	TZTRUHFXPVXWRD	CCOc1c(C#Cc2cn(C3OC(CNS(N)(=O)=O)C(O)C3O)c3ncnc(N)c23)c(F)ccc1	CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1	TAS4464	['TAS4464', '1848959-10-3', '7-[5-[(aminosulfonyl)amino]-5-deoxy-beta-D-ribofuranosyl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine', '7-[5-[(Aminosulfonyl)amino]-5-deoxy-|A-D-ribofuranosyl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-Pyrrolo[2,3-d]pyrimidin-4-aminesyl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-Pyrrolo[2,3-d]pyrimidin-4-amine', 'CHEMBL5175806', 'SCHEMBL18297434', 'BDBM320991', 'EX-A4922', 'US10174040, Example 55', 'AKOS040739964', 'AC-36899', 'MS-29411', 'HY-128586', 'CS-0095952', 'EN300-22987979', '4-Amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]tetrahydrofuran-2-yl]-5-[2-(2-ethoxy-6-fluoro-phenyl)ethynyl]pyrrolo[2,3-d]pyrimidine', 'N-{[(2R,3S,4R,5R)-5-{4-amino-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}aminosulfonamide', 'TAS4464', 'TAS4464', '1848959-10-3']	506.138382	-2.0174599999999963	both	mcebio	pluskal_mce_1D1_A24_id
HWEOXFSBSQIWSY-MRXNPFEDSA-N	HWEOXFSBSQIWSY	Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2	Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2	terutroban	['terutroban', '165538-40-9', 'Terutroban [INN]', 'triplion', 'S18886', 'S 18886', 'A6WX9391D8', '(R)-3-(6-((4-chlorophenyl)sulfonamido)-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)propanoic acid', '1-Naphthalenepropanoic acid, 6-[[(4-chlorophenyl)sulfonyl]amino]-5,6,7,8-tetrahydro-2-methyl-, (6R)-', 'UNII-A6WX9391D8', '3-((6R)-6-(4-CHLOROBENZENESULFONAMIDO)-2-METHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)PROPANOIC ACID', '3-[(6R)-6-(4-chlorobenzenesulfonamido)-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid', 'TERUTROBAN [WHO-DD]', 'GTPL6073', 'SCHEMBL1896773', 'CHEMBL2107786', 'DTXSID30870091', 'EX-A6004', 'BDBM50026753', 'AKOS025293445', 'CS-4806', 'BS-16000', 'BT163710', 'HY-16991', 'D83664', 'Q7705345', '((6R)-6-(4-Chlorobenzenesulfonamido)-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)propanoic acid', '(6R)-6-[[(4-Chlorophenyl)sulfonyl]amino]-5,6,7,8-tetrahydro-2-methyl-1-naphthalenepropanoic acid', 'S-18886', 'terutroban', 'Terutroban', '165538-40-9']	407.095807	3.174570000000002	both	mcebio	pluskal_mce_1D1_A24_id
KTDZCOWXCWUPEO-UHFFFAOYSA-N	KTDZCOWXCWUPEO	CS(=O)(=O)Nc1c(OC2CCCCC2)cc([N+](=O)[O-])cc1	CS(=O)(=O)Nc1c(OC2CCCCC2)cc([N+](=O)[O-])cc1	ns-398	['ns-398', '123653-11-2', 'NS 398', 'NS398', 'N-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamide', 'N-[2-(Cyclohexyloxy)-4-nitrophenyl]methanesulfonamide', 'N-[2-Cyclohexyloxy-4-nitrophenyl]methanesulfonamide', '9SP55KM2KS', 'CHEMBL7162', 'N-(2-(cyclohexyloxy)-4-nitrophenyl)methanesulfonamide', 'n-[2-(cyclohexyloxy)-4-nitrophenyl]-methanesulfonamide', 'CHEBI:73458', 'MFCD00882995', 'n-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide', 'NS-398 (NS398)', 'Methanesulfonamide, N-(2-(cyclohexyloxy)-4-nitrophenyl)-', 'Taisho NS 398', 'SR-01000597479', 'Methanesulfonamide, N-[2-(cyclohexyloxy)-4-nitrophenyl]-', 'CCRIS 8523', 'KTDZCOWXCWUPEO-UHFFFAOYSA-N', 'Taisho NS-398', 'Tocris-0942', 'UNII-9SP55KM2KS', 'BSPBio_001264', 'KBioGR_000604', 'KBioSS_000604', 'SCHEMBL214213', 'GTPL8976', 'N-(2-Cyclohexyloxy-4-nitro-phenyl)-methanesulfonamide', 'DTXSID8041084', 'KBio2_000604', 'KBio2_003172', 'KBio2_005740', 'KBio3_001067', 'KBio3_001068', 'Bio2_000472', 'Bio2_000952', 'HMS1362P05', 'HMS1792P05', 'HMS1990P05', 'HMS3403P05', 'HMS3649O13', 'HMS3886L10', 'BCP18285', 'EX-A2402', 'BDBM50029593', 's8433', 'AKOS015900136', 'AKOS015965848', 'CCG-267631', 'CS-5335', 'DB14060', 'IDI1_002227', 'NCGC00024892-01', 'NCGC00024892-02', 'NCGC00024892-03', 'AC-32669', 'BN163753', 'HY-13913', 'NS-398, >=98% (HPLC), solid', 'FT-0719317', 'N1152', 'NS00069203', 'C71930', 'A857428', 'J-004968', 'Q6955228', 'SR-01000597479-1', 'SR-01000597479-2', 'BRD-K53364951-001-02-6', 'NS-398 - CAS 123653-11-2', 'N-[2-(cyclohexyloxy)-4-nitrophenyl]methane sulfonamide', 'CYCLOHEXYLOXY-4-NITROPHENYL)METHANESULFONAMIDE, N-(2-', 'N-(2-Cyclohexyloxy-4-nitro-phenyl)-methanesulfonamide(NS-398)', 'N-[2-(CYCLOHEXYLOXY)-4-NITROPHENYL]METHANE-SULFONAMIDE', 'N-{2-(cyclohexyloxy)-4-[hydroxy(oxido)amino]phenyl}methanesulfonamide', 'NS4', 'NS 398;NS398', 'A13116', 'ns-398', 'NS-398', '123653-11-2']	314.093643	1.4541699999999995	negative	mcebio	pluskal_mce_1D1_A24_id
YJYPHIXNFHFHND-UHFFFAOYSA-N	YJYPHIXNFHFHND	COc1cc2c(CCNC(C)=O)cccc2cc1	COc1cc2c(CCNC(C)=O)cccc2cc1	Agomelatine	['Agomelatine', '138112-76-2', 'Thymanax', 'Valdoxan', 'N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide', 'S20098', 'S-20098', 'Agomelatine [INN]', 'AGO-178', 'S 20098', 'Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]-', 'N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide', 'N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide', 'MFCD00916659', 'N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide', 'CHEMBL10878', 'DTXSID3057642', '137R1N49AD', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide', 'Agomelatine (INN)', 'NCGC00253646-01', 'Melitor', 'N-[2-(7-methoxy-1-naphthyl)ethyl]acetamide', 'AGO 178', 'Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide', 'Valdoxan (TN)', 'AGO178', 'N-[2-(7-Methoxynaphth-1-Yl)Ethyl]Acetamide', 'SR-01000944938', 'Agomelatine [INN:BAN]', 'AGO178C', 'UNII-137R1N49AD', 'AWY', 'Agomelatine- Bio-X', 'AGOMELATINE [MI]', 'AGOMELATINE [MART.]', 'AGOMELATINE [WHO-DD]', 'GTPL198', 'MLS006011913', 'SCHEMBL114476', 'AGOMELATINE [EMA EPAR]', 'DTXCID4031431', 'Agomelatine, >=98% (HPLC)', 'CHEBI:134990', 'BCPP000421', 'HMS3604N09', 'HMS3648G18', 'HMS3654B07', 'HMS3884A07', 'BCP02084', 'Tox21_113772', 'BDBM50035179', 'PDSP1_001305', 'PDSP1_001784', 'PDSP2_001289', 'PDSP2_001767', 's1243', 'AKOS005145681', 'AC-3395', 'BCP9000250', 'CCG-221950', 'CS-0740', 'DB06594', 'KS-1247', 'SB19508', 'NCGC00253646-10', 'BA167079', 'HY-17038', 'SMR002530056', 'SY053050', 'AM20090763', 'CAS-138112-76-2', 'FT-0657383', 'NS00007664', 'SW219177-1', 'A19445', 'D02578', 'AB01274769-01', 'AB01274769_02', 'EN300-7405421', 'L000528', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide', 'Q395229', 'Q-102507', 'SR-01000944938-1', 'SR-01000944938-3', 'F0001-2383', '(4-Chlorophenyl)-[(9H-fluoren-9-ylmethoxycarbonylamino)]-aceticacid', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide(Agomelatine)', 'Agomelatine (L(+)-Tartaric acid)', '824393-18-2', 'Agomelatine L(+)-Tartaric acid', 'S-20098 L(+)-Tartaric acid', '(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide', 'HY-17038B', 'AKOS030526914', 'CS-1780', 'MS-26590', 'A922621', 'Agomelatine-[d4]', 'BBL029084', 'STL237728', 'Agomelatine', 'Agomelatine (L(+)-Tartaric acid)', '824393-18-2']	243.125929	1.58146	positive	mcebio	pluskal_mce_1D1_A24_id
DQKXQSGTHWVTAD-UHFFFAOYSA-N	DQKXQSGTHWVTAD	CCCCOc1ccc(OCCCN2CCOCC2)cc1	CCCCOc1ccc(OCCCN2CCOCC2)cc1	Pramocaine	['Pramocaine', 'pramoxine', '140-65-8', 'pramocainum', 'Proxazocain', '4-[3-(4-Butoxyphenoxy)propyl]morpholine', 'Tronopthane', 'Pramocaina', '4-(3-(p-Butoxyphenoxy)propyl)morpholine', 'p-Butoxyphenyl gamma-morpholinopropyl ether', 'gamma-Morpholinopropyl 4-n-butoxyphenyl ether', 'CHEBI:8357', 'Pramocainum [INN-Latin]', 'Pramocaina [INN-Spanish]', 'EINECS 205-425-7', 'Morpholine, 4-(3-(p-butoxyphenoxy)propyl)-', 'BRN 0239059', 'UNII-068X84E056', '068X84E056', 'DTXSID8040692', '4-27-00-00127 (Beilstein Handbook Reference)', 'Pramocaine (INN)', '4-(3-(4-butoxyphenoxy)propyl)morpholine', 'PRAMOCAINE [INN]', 'Pramocainum (INN-Latin)', 'Morpholine, 4-[3-(4-butoxyphenoxy)propyl]-', 'Pramocaina (INN-Spanish)', 'Pramocaine [INN:BAN]', 'NCGC00016529-01', 'CAS-637-58-1', 'PX9', 'Spectrum_001380', 'PRAMOXINE [MI]', 'Prestwick0_000716', 'Prestwick1_000716', 'Prestwick2_000716', 'Prestwick3_000716', 'Spectrum2_000030', 'Spectrum3_000925', 'Spectrum4_001024', 'Spectrum5_001511', 'PRAMOXINE [VANDF]', 'CHEMBL1198', 'PRAMOCAINE [WHO-DD]', 'SCHEMBL26020', 'BSPBio_000931', 'KBioGR_001547', 'KBioSS_001860', 'DivK1c_000882', 'SPBio_000099', 'SPBio_002852', 'BPBio1_001025', 'DTXCID6020692', 'KBio1_000882', 'KBio2_001860', 'KBio2_004428', 'KBio2_006996', 'KBio3_001930', 'C05AD07', 'D04AB07', 'DQKXQSGTHWVTAD-UHFFFAOYSA-N', 'NINDS_000882', 'BDBM50225493', 'DB09345', 'IDI1_000882', 'NCGC00016529-02', 'NCGC00016529-03', 'NCGC00016529-04', 'LS-14605', 'SBI-0051653.P002', '4-[3-(4-Butoxyphenoxy)propyl]morpholine #', 'AB00053605', 'NS00000592', 'p-Butoxyphenyl .gamma.-morpholinopropyl ether', '.gamma.-Morpholinopropyl 4-n-butoxyphenyl ether', 'C07892', 'D08407', 'AB00053605_13', 'AB00053605_14', 'EN300-18530975', 'Q1240076', 'BRD-K46523383-003-04-7', 'Tronothane', '637-58-1', 'Pramocaine (hydrochloride)', 'Pramoxine hydrochloride', 'Pramoxine HCl', 'Pramocaine hydrochloride', 'Prax Lotion', '4-[3-(4-butoxyphenoxy)propyl]morpholine hydrochloride', 'Morpholine, 4-[3-(4-butoxyphenoxy)propyl]-, hydrochloride', 'NSC-25573', '4-(3-(4-butoxyphenoxy)propyl)morpholine hydrochloride', 'Pramoxine hydrochloride [USP]', 'MLS000028604', 'DTXSID2047777', 'Tronolane', '88AYB867L5', '4-(3-(p-Butoxyphenoxy)propyl)morpholine hydrochloride', '4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride', '637-58-1 (HCl)', 'Morpholine, 4-(3-(4-butoxyphenoxy)propyl)-, hydrochloride', 'SMR000058670', 'Pramoxine hydrochloride (USP)', 'DTXCID2027757', 'Tronothane hydrochloride', 'ProctoFoam-NS', 'HSDB 7220', 'EINECS 211-293-1', 'NSC 25573', '4-[3-(p-Butoxyphenoxy)propyl]morpholine hydrochloride', 'UNII-88AYB867L5', 'SR-01000000243', 'Pramoxine, HCl', 'Tronothane (TN)', 'Prestwick_1044', 'p-Butoxyphenyl gamma-morpholinopropyl ether hydrochloride', 'gamma-Morpholinopropyl 4-n-butoxyphenyl ether hydrochloride', 'Opera_ID_1593', 'PRAMOXINE HCL [INCI]', 'MLS002222295', 'SCHEMBL180542', 'SPECTRUM1501139', 'AMY585', 'CHEBI:8358', 'CHEMBL1201171', 'Morpholine, 4-(3-(p-butoxyphenoxy)propyl)-, hydrochloride', 'HMS1570O13', 'HMS1921J07', 'Pharmakon1600-01501139', 'HY-B1319', 'NSC25573', 'PRAMOXINE HYDROCHLORIDE [MI]', 'Tox21_110477', 'MFCD00054323', 'NSC757847', 's4092', 'PRAMOXINE HYDROCHLORIDE [HSDB]', 'AKOS015895041', 'Tox21_110477_1', 'AC-2094', 'CCG-212937', 'CS-4643', 'NSC-757847', 'PRAMOXINE HYDROCHLORIDE [VANDF]', 'WLN: T6N DOTJ A3OR DO4 &GH', 'PRAMOCAINE HYDROCHLORIDE [MART.]', 'PRAMOXINE HYDROCHLORIDE [USP-RS]', 'NCGC00016529-07', 'NCGC00094907-01', 'NCGC00094907-02', 'NCGC00094907-03', 'PRAMOCAINE HYDROCHLORIDE [WHO-DD]', 'AS-12691', 'DB-054541', 'FT-0603501', 'PRAMOXINE HYDROCHLORIDE [ORANGE BOOK]', 'SW197114-3', 'VU0239834-5', 'D00739', 'D97624', 'EPIFOAM COMPONENT PRAMOXINE HYDROCHLORIDE', 'PRAMOXINE HYDROCHLORIDE [USP MONOGRAPH]', 'EN300-7390732', 'A834509', 'PRAMOSONE COMPONENT PRAMOXINE HYDROCHLORIDE', 'PRAMOXINE HYDROCHLORIDE COMPONENT OF EPIFOAM', 'Pramoxine hydrochloride, analytical standard, >=98%', 'Q-100732', 'SR-01000000243-3', 'PRAMOXINE HYDROCHLORIDE COMPONENT OF PRAMOSONE', 'PROCTOFOAM HC COMPONENT PRAMOXINE HYDROCHLORIDE', 'Q27269918', '4-[3-(4-butoxyphenoxy)propyl]morpholin-4-ium;chloride', 'PRAMOXINE HYDROCHLORIDE COMPONENT OF PROCTOFOAM HC', 'Z2756516943', 'p-Butoxyphenyl .gamma.-morpholinopropyl ether hydrochloride', '.gamma.-Morpholinopropyl 4-N-butoxyphenyl ether hydrochloride', '4-[3-(4-Butoxyphenoxy)propyl]morpholine hydrochloride (1:1)', 'Morpholine, 4-[3-(p-n-butoxyphenoxy )propyl]-, hydrochloride', '4-N-BUTOXYPHENYL.GAMMA.-MORPHOLINOPROPYL ETHER HYDROCHLORIDE', 'Morpholine, 4-[3-(4-butoxyphenoxy)propyl]-, hydrochloride (1:1)', '4-[3-(4-butoxyphenoxy)propyl]morpholine chloride;Pramocaine hydrochloride', 'Pramoxine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Pramoxine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pramocaine', 'Pramocaine (hydrochloride)', '637-58-1']	293.199094	2.04178	positive	mcebio	pluskal_mce_1D1_B1_id
SVTBMSDMJJWYQN-UHFFFAOYSA-N	SVTBMSDMJJWYQN	CC(O)CC(C)(C)O	CC(O)CC(C)(C)O	Hexylene glycol	"['Hexylene glycol', '2-METHYL-2,4-PENTANEDIOL', '107-41-5', '2-Methylpentane-2,4-diol', 'Diolane', 'Pinakon', '2,4-Pentanediol, 2-methyl-', '2,4-Dihydroxy-2-methylpentane', 'Isol', '4-Methyl-2,4-pentanediol', '1,1,3-Trimethyltrimethylenediol', 'Caswell No. 574', '2-Methyl pentane-2,4-diol', '2-Methyl-2,4-pentandiol', 'hexyleneglycol', 'HSDB 1126', 'TRACID RUBINE 5BL', 'UNII-KEH0A3F75J', '(+-)-2-Methyl-2,4-pentanediol', 'NSC 8098', 'NSC-8098', 'EINECS 203-489-0', 'KEH0A3F75J', ""alpha,alpha,alpha'-Trimethyltrimethylene glycol"", 'EPA Pesticide Chemical Code 068601', 'BRN 1098298', '1,3-dimethyl-3-hydroxybutanol', 'CCRIS 9439', 'DTXSID5021885', 'CHEBI:62995', 'AI3-00919', 'Hexylene glycol [NF]', '1,3,3-trimethyl-1,3-propanediol', 'DTXCID101885', 'EC 203-489-0', '1,1,3-trimethyl-1,3-propanediol', '4-01-00-02565 (Beilstein Handbook Reference)', 'Hexylene glycol (NF)', 'HEXYLENE GLYCOL (II)', 'HEXYLENE GLYCOL [II]', '7-MethylAtracuriumDimesylate(MixtureofDiastereomers)', 'MPD', 'HEXYLENE GLYCOL (MART.)', 'HEXYLENE GLYCOL [MART.]', 'HEXYLENE GLYCOL (USP-RS)', 'HEXYLENE GLYCOL [USP-RS]', '64229-01-2', 'CAS-107-41-5', '2-Methylpentan-2,4-diol', '2-Methyl-pentane-2,4-diol', 'MFCD00004547', 'Hexylene glycol, 99%', 'R-(-)-2-METHYL-2,4-PENTANEDIOL', '2methyl-2,4-pentanediol', 'Hexylene glycol, >=99%', 'Hexylene glycol, 99.5%', 'SCHEMBL19379', 'HEXYLENE GLYCOL [MI]', '1,3-Trimethyltrimethylenediol', 'HEXYLENE GLYCOL [HSDB]', 'HEXYLENE GLYCOL [INCI]', 'CHEMBL2104293', 'NSC8098', '(?)-2-Methyl-2,4-pentanediol', 'SVTBMSDMJJWYQN-UHFFFAOYSA-N', 'HMS3264E19', 'HY-B0903', 'Hexylene glycol, analytical standard', 'Tox21_201975', 'Tox21_302818', 's3588', 'AKOS015901459', 'CCG-213719', 'WLN: QY1 & 1XQ1 & 1', 'NCGC00249143-01', 'NCGC00256494-01', 'NCGC00259524-01', 'AC-13749', 'AS-58339', 'Hexylene glycol, BioXtra, >=99% (GC)', '(+/-)-2-Methyl-2,4-pentanediol, MPD', 'FT-0605050', 'FT-0605756', 'FT-0613069', 'Hexylene glycol, puriss., >=99.0% (GC)', 'M0384', 'NS00005763', '(S)-(-)-2-METHYL-2,4-PENTANEDIOL', "".alpha.,.alpha.'-Trimethyltrimethylene glycol"", 'Hexylene glycol, BioUltra, >=99.0% (GC)', 'D04439', 'EN300-170052', 'AB01563179_01', 'J-640306', 'J-660006', 'Q2792203', 'W-108748', 'Z1255485267', 'Hexylene glycol, United States Pharmacopeia (USP) Reference Standard', '2-methyl-2-4-pentanediol', '(+/-)-2-Methyl-2,4-pentanediol', '(+/-)-2,4-Dihydroxy-2-methyl pentane', '(^+)-2-Methyl-2,4-pentanediol, 98%', 'DB-057767', '2-Methyl-2,4-pentanediol; MPD', 'Hexylene glycol', 'Hexylene glycol', '107-41-5']"	118.09938	0.5282	missing	mcebio	pluskal_mce_1D1_B1_id
XXUXXCZCUGIGPP-WLRTZDKTSA-N	XXUXXCZCUGIGPP	O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1	NIFURSOL	"['NIFURSOL', '16915-70-1', 'Salfuride', 'Sulfuride', 'Nifursol-15N2,d2', 'Nifursolo [DCIT]', 'NSC-759632', 'TG99GOU55Z', 'Nifursolum', 'Nifursolo', 'DTXSID0046226', 'Nifursol (USAN)', 'Benzoic acid, 2-hydroxy-3,5-dinitro-, ((5-nitro-2-furanyl)methylene)hydrazide', '89881-32-3', 'NCGC00160555-01', 'NIFURSOL [USAN]', ""2-hydroxy-3,5-dinitro-N'-[(1E)-(5-nitrofuran-2-yl)methylidene]benzohydrazide"", ""2-hydroxy-3,5-dinitro-N'-((5-nitrofuran-2-yl)methylene)benzohydrazide"", '3,5-Dinitrosalicylic acid (5-nitrofurfurylidene)hydrazide', 'DTXCID8026226', 'Nifursolum [INN-Latin]', 'Benzoic acid, 2-hydroxy-3,5-dinitro-, 2-[(5-nitro-2-furanyl)methylene]hydrazide', 'CAS-16915-70-1', '1246833-64-6', 'EINECS 240-963-6', 'UNII-TG99GOU55Z', 'Nifursol [USAN:INN:BAN]', 'Salicylic acid, 3,5-dinitro-(5-nitrofurfurylidene)hydrazide', 'Benzoic acid, 2-hydroxy-3,5-dinitro-, 2-((5-nitro-2-furanyl)methylene)hydrazide', 'Nifursol 100 microg/mL in Acetonitrile', 'NIFURSOL [INN]', 'NIFURSOL [MART.]', 'CHEMBL485549', 'SCHEMBL1134228', '3,5-Dinitro-salicylic Acid (5-Nitrofurfurylidene)hydrazide', 'CHEBI:172596', 'HMS3264O21', 'Pharmakon1600-01502316', 'HY-B1703', 'Tox21_111895', 'MFCD00377430', 'NSC759632', 'AKOS005443087', 'Tox21_111895_1', 'AS-7049', 'CCG-213027', 'CS-5312', 'NSC 759632', 'NCGC00160555-02', 'D05166', 'AB01562959_01', 'Nifursol, Antibiotic for Culture Media Use Only', 'A811058', 'SR-01000883972', 'SR-01000883972-1', 'W-107893', '2-hydroxy-3,5-dinitro-N-[(E)-(5-nitrouran-2-yl)methylideneamino]benzamide', '2-hydroxy-3,5-dinitro-N-[(E)-(5-nitro-2-furanyl)methylideneamino]benzamide', '2-hydroxy-3,5-dinitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide', 'Nifursol (~90%)', 'STK366092', ""2-hydroxy-3,5-dinitro-N'-[(E)-(5-nitrofuran-2-yl)methylidene]benzohydrazide"", 'NIFURSOL', 'Nifursol', '16915-70-1']"	365.024377	-0.2399600000000003	negative	mcebio	pluskal_mce_1D1_B1_id
FFINMCNLQNTKLU-UHFFFAOYSA-N	FFINMCNLQNTKLU	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I	IODIPAMIDE	"['IODIPAMIDE', 'Adipiodone', '606-17-7', 'Iodipamic acid', 'Cholografin', 'Bilignost', 'Bilignostum', 'Cholospect', 'Biligrafin', 'Transbilix', 'Adipiodona', 'Adipiodonum', 'Adipiodonum [INN-Latin]', 'Adipiodona [INN-Spanish]', ""3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIODOBENZOIC ACID)"", ""3,3'-(Adipoyldiimino)bis(2,4,6-triiodobenzoic acid)"", 'Adipiodone [INN]', '3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid', 'Adipiodon', 'TKQ858A3VW', 'DTXSID6023153', 'IODIPAMIDE MEGLUMINE', ""Benzoic acid, 3,3'-((1,6-dioxo-1,6-hexanediyl)diimino)bis(2,4,6-triiodo-"", 'NSC-757423', '3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID', 'NCGC00016523-03', 'CAS-606-17-7', ""Benzoic acid, 3,3'-[(1,6-dioxo-1,6-hexanediyl)diimino]bis[2,4,6-triiodo-"", 'Adipic acid di(3-carboxy-2,4,6-triiodoanilide)', 'DTXCID203153', '3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid', 'Iodipamide (USP)', 'Adipiodone (JAN/INN)', 'Iodipamide [USP:INN]', 'EINECS 210-105-5', 'UNII-TKQ858A3VW', 'biligrafine', 'BRN 2230896', ""N,N''-Adipoyl-bis(3-amino-2,4,6-triiodbenzoesaeure)"", 'HSDB 8066', '3,3-Adipoyldiiminobis(2,4,6-Triiodobenzoic Acid)', 'starbld0009605', 'Iodipamide (Adipiodone)', 'IODIPAMIDE [MI]', 'ADIPIODONE [JAN]', 'Prestwick0_000939', 'Prestwick1_000939', 'Prestwick2_000939', 'Prestwick3_000939', 'ADIPIODONE [MART.]', 'ADIPIODONE [WHO-DD]', 'IODIPAMIDE [USP-RS]', 'SCHEMBL37678', 'BSPBio_000878', '4-14-00-01122 (Beilstein Handbook Reference)', 'MLS001066414', ""3,3'-Adipoyldiiminobis(2,4,6-triiodobenzoic Acid)"", 'SPBio_003047', ""3,3'(Adipoyldiimino)bis(2,4,6-triiodobenzoic acid)"", 'BPBio1_000966', 'GTPL7400', ""Benzoic acid, 3,3'-(adipoyldiimino)bis(2,4,6-triiodo-"", 'CHEMBL1165268', 'CHEBI:31176', 'FFINMCNLQNTKLU-UHFFFAOYSA-N', 'HMS1570L20', 'HMS2097L20', 'HMS2232C09', 'HMS3370I13', 'HMS3714L20', 'IODIPAMIDE [USP MONOGRAPH]', 'HY-B1292', 'Tox21_113504', 'MFCD00058983', 'AKOS015964892', 'Tox21_113504_1', 'CCG-220939', 'DB04711', 'NSC 757423', 'NCGC00016523-01', 'NCGC00016523-02', 'NCGC00016523-04', 'NCGC00016523-05', 'MS-32005', 'SMR000471884', '1ST163178', 'AB00513970', 'CS-0013062', 'FT-0627253', 'I0299', 'NS00008576', 'D01774', 'EN300-23542612', 'Iodipamide, analytical standard, for drug analysis', 'SR-01000760542', 'Q4682934', 'SR-01000760542-2', 'BRD-K67261995-001-03-4', 'Iodipamide, United States Pharmacopeia (USP) Reference Standard', '3-[[6-[(3-carboxy-2,4,6-triiodophenyl)amino]-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid', 'DB-053672', 'IODIPAMIDE', 'Iodipamide', '606-17-7']"	1139.512024	5.977560000000002	both	mcebio	pluskal_mce_1D1_B1_id
NJDUWAXIURWWLN-UHFFFAOYSA-N	NJDUWAXIURWWLN	O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1	O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1	Clorindione	"['Clorindione', 'Chlorindione', '1146-99-2', 'Chlophenadione', 'Indaliton', '2-(4-Chlorophenyl)-1H-indene-1,3(2H)-dione', '2-(4-Chlorophenyl)-1,3-indanedione', '2-(4-CHLOROPHENYL)INDANE-1,3-DIONE', '2-(4-chlorophenyl)indene-1,3-dione', '1H-Indene-1,3(2H)-dione, 2-(4-chlorophenyl)-', '2-(4-Chlorofenil)-1,3-indandione', 'G-25766', 'NSC-758878', 'CHEMBL278519', 'DTXSID0046228', '541C7WS64R', 'Chlophenadione;Indaliton;G-25766', '2-(p-chlorophenyl)-1,3-indandion', 'Clorindione (INN)', 'MFCD00239203', '2-(4-chlorophenyl)-2,3-dihydro-1H-indene-1,3-dione', 'NCGC00160557-01', 'Chlorindionum', 'Chlor-athrombon', 'Clorindione 100 microg/mL in Acetonitrile', 'CLORINDIONE [INN]', 'chlorphenylindandione', 'Clorindiona', 'Clorindionum', 'Clorindione [INN:BAN]', 'Clorindionum [INN-Latin]', 'Clorindiona [INN-Spanish]', 'SMR000718655', 'CHLORPHENINDIONE', 'CI-PID', '2-(p-Chlorophenyl)-1,3-indandione', '2-(p-Chlorophenyl)indan-1,3-dione', 'EINECS 214-553-2', '2-(4-Chlorophenyl)indan-1,3-dione', 'G 25766', '1,3-Indandione, 2-(p-chlorophenyl)-', 'BRN 2052412', 'UNII-541C7WS64R', 'M.G. 2552', '2-(4-Chlorofenil)-1,3-indandione [Italian]', 'MG 2552', 'CLORINDIONE [MI]', 'Maybridge1_006726', 'Oprea1_416030', 'SCHEMBL43305', 'CLORINDIONE [WHO-DD]', 'MLS001249425', 'MLS001249496', 'MLS006011653', 'DTXCID8026228', 'HMS560J16', 'CHEBI:135057', 'HMS2980P03', 'HMS3264O05', 'Pharmakon1600-01504507', 'HY-B0918', 'Tox21_111897', 'BDBM50280162', 'NSC758878', 'AKOS001483191', ""2-(4'-Chloropheny)lindan-1,3-dione"", 'CCG-103156', 'DB13275', 'NSC 758878', '2-(4-Chloro-phenyl)-indan-1,3-dione', 'MS-23615', 'SY347803', 'CAS-1146-99-2', 'NS00023719', 'S5668', 'D07135', 'F85192', 'AB00871292_07', 'SR-01000802967', 'Q2358705', 'SR-01000802967-2', 'BRD-K61802864-001-04-7', '2-(4-Chlorophenyl)-1,3-indanedione, 97%', 'Chlophenadione; Indaliton; G-25766', 'Clorindione', 'Chlorindione', '1146-99-2']"	256.029107	3.3386700000000014	missing	mcebio	pluskal_mce_1D1_B1_id
JTSDBFGMPLKDCD-XVFHVFLVSA-N	JTSDBFGMPLKDCD	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	Tilmicosin	['Tilmicosin', 'Micotil', '108050-54-0', 'Tilmicosinum', 'Tilmicosina', 'Tilmicosine', 'EL-870', 'EL870', 'HSDB 7446', 'Tilmicosine [INN-French]', 'Tilmicosinum [INN-Latin]', 'LY-177370', 'Tilmicosina [INN-Spanish]', 'Ly177370', 'UNII-XL4103X2E3', 'DTXSID5046011', 'XL4103X2E3', 'NSC-759584', 'DTXCID3026011', 'Tilmicosin [USAN:USP:INN:BAN]', 'Tilmicosin, 85%', 'NSC 759584', 'Antibiotic EL 870', 'Tilmicosin 100 microg/mL in Acetonitrile', 'Tilmicosine (INN-French)', 'Tilmicosinum (INN-Latin)', 'Tilmicosina (INN-Spanish)', 'TILMICOSIN (MART.)', 'TILMICOSIN [MART.]', 'TILMICOSIN (USP-RS)', 'TILMICOSIN [USP-RS]', 'Tylosin, 4A-O-de(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(3,5-dimethyl-1-piperidinyl)-', '20-deoxy-20-(3,5-dimethylpiperidin-1-yl)-desmycosin', 'Pulmotil', 'TILMICOSIN (USP MONOGRAPH)', 'TILMICOSIN [USP MONOGRAPH]', 'Tilmicosin (USAN:USP:INN:BAN)', 'EL 870', 'Tylosin, 4A-O-de(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-((3R,5S)-3,5-dimethyl-1-piperidinyl)-', 'NCGC00096003-01', 'Tilmovet 90', 'LY-177370;EL-870', 'Micotil (TN)', 'TILMICOSIN [MI]', 'Tilmicosin (USP/INN)', 'LY 177370', 'TILMICOSIN [INN]', 'TILMICOSIN [HSDB]', 'TILMICOSIN [USAN]', 'TILMICOSIN [WHO-DD]', '4(sup A)-O-de(2,6-Dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(cis-3,5-dimethylpiperidino)tylosin', 'SCHEMBL149192', '20-deoxo-20-(3,5-dimethylpiperidin-1-yl)desmycosin', 'TILMICOSIN [GREEN BOOK]', 'CHEMBL1908333', 'CHEBI:195409', 'JTSDBFGMPLKDCD-XVFHVFLVSA-N', 'HY-B0905', 'Tox21_111546', 's4122', 'AKOS030526067', 'CCG-270545', 'DB11471', 'NCGC00348375-01', 'NCGC00348375-02', 'Tylosin, 4(sup A)-O-de(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(3,5-dimethyl-1-piperidinyl)-, 20(cis)-', 'CAS-108050-54-0', 'NS00009319', 'D02492', 'AB01566912_01', 'Q722387', 'Tilmicosine, Antibiotic for Culture Media Use Only', 'Q-100992', '20-Deoxo-20-(3,5-dimethyl-1-piperidinyl)desmycosin', 'Z2583154269', '[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', '4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(CIS-3,5-DIMETHYLPIPERIDINO)TYLOSIN', '4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-alpha-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(CIS-3,5-DIMETHYLPIPERIDINO)TYLOSIN', '4(superscript A)-O-De(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(3,5-dimethyl-1-piperidinyl)tylosin', 'TYLOSIN, 4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(3,5-DIMETHYL-1-PIPERIDINYL)-, (20(CIS))-', 'TYLOSIN, 4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-alpha-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(3,5-DIMETHYL-1-PIPERIDINYL)-, (20(CIS))-', 'Tilmicosin phosphate', '137330-13-3', 'Tilmicosin (phosphate)', 'Pulmotil 90', 'Micotil 300', 'LY177370 phosphate', 'UNII-SMH7U1S683', 'Tilmicosin phosphate [USAN]', 'SMH7U1S683', 'LY-177370 PHOSPHATE', 'DTXSID201019820', 'Tilmicosin phosphate (USAN)', '(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;phosphoric acid', '4A-O-de(2,6-Dideoxy-3-C-methyl-alpha-l-ribo-hexopyranosyl)-20-deoxo-20-(cis-3,5-dimethylpiperidino)tylosin phosphate (1:1) (salt)', 'Tylosin, 4A-O-de(2,6-dideoxy-3-C-methyl-alpha-l-ribo-hexopyranosyl)-20-deoxo-20-(3,5-dimethyl-1-piperidinyl)-, (20(cis))-, phosphate (1:1) (salt)', 'TILMICOSIN PHOSPHATE (MART.)', 'TILMICOSIN PHOSPHATE [MART.]', 'Tilmicosinphosphate', 'Tilmicosin phosphate salt', 'Tilmovet AC', 'Tilmovet ACOral Solution', 'SCHEMBL1184136', 'CHEMBL2105782', 'HY-B0905A', 'DTXCID701477702', 'Tilmicosin Phosphate Salt (~80%)', 'MFCD06797805', 's5573', 'Tilmovet 90Type A Medicated Article', 'AKOS027327584', 'CCG-270598', 'CS-4729', 'TILMICOSIN PHOSPHATE [GREEN BOOK]', 'D02493', 'Q-201834', 'Q27289281', 'Tilmicosin phosphate, Antibiotic for Culture Media Use Only', '(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-7-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione; phosphoric acid', '4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(CIS-3,5-DIMETHYLPIPERIDINO)TYLOSIN PHOSPHATE (1:1) (SALT)', '4 Sup(A)-O-De(2,6-Dideoxy-3-C-Methyl-Alpha-L-Ribo-Hexopyranosyl)-20-Deoxo-20-(Cis-3,5-Dimethylpiperidino)Tylosin Phosphate (1:1) (Salt)', '4(sup A)-O-de(2,6-Dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(cis-3,5-dimethylpiperidino)tylosin phosphate (1:1) (salt)', 'TYLOSIN, 4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(3,5-DIMETHYL-1-PIPERIDINYL)-, (20(CIS))-, PHOSPHATE (1:1) (SALT)', 'TYLOSIN, 4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-alpha-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(3,5-DIMETHYL-1-PIPERIDINYL)-, (20(CIS))-, PHOSPHATE (1:1) (SALT)', 'Tylosin, 4(sup A)-O-de(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(3,5-dimethyl-1-piperidinyl)-, (20(cis))-, phosphate (1:1) (salt)', '(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hy', 'droxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione', 'MFCD00864842', 'ACT06683', 'Tilmicosin Phosphate, USP', '20-Deoxo-20-(3,5-dimethyl-1-piperidinyl)desmycosin phosphate', 'LY-177370 phosphate; EL-870 phosphate', 'Tilmicosin', 'Tilmicosin (phosphate)', '137330-13-3']	868.566041	3.341400000000009	both	mcebio	pluskal_mce_1D1_B1_id
NMKSAYKQLCHXDK-UHFFFAOYSA-N	NMKSAYKQLCHXDK	CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1	CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1	fendiline	['fendiline', '13042-18-7', '3,3-diphenyl-N-(1-phenylethyl)propan-1-amine', 'Fendilinum', 'Fendiline [INN]', 'Phendilin; dl-Fendiline', 'Fendilin', 'CHEMBL254832', 'Fendiline (INN)', 'Benzenepropanamine, .gamma.-phenyl-N-(1-phenylethyl)-', 'S253D559A8', 'N-(3,3-Diphenylpropyl)-.alpha.-methylbenzylamine', 'Fendilina', 'Phendilin', 'Fendilinum [INN-Latin]', 'Fendilina [INN-Spanish]', 'NCGC00018223-06', 'EINECS 235-915-6', 'SPBio_001131', 'UNII-S253D559A8', 'Benzenepropanamine, gamma-phenyl-N-(1-phenylethyl)-', 'Spectrum_000443', 'FENDILINE [MI]', 'Prestwick0_000270', 'Prestwick1_000270', 'Prestwick2_000270', 'Prestwick3_000270', 'Spectrum2_001006', 'Spectrum3_001436', 'Spectrum4_000417', 'Spectrum5_001302', 'FENDILINE [WHO-DD]', 'SCHEMBL63814', 'BSPBio_000120', 'BSPBio_003172', 'KBioGR_000714', 'KBioSS_000923', 'DivK1c_000604', 'SPBio_002339', 'Benzylamine, N-(3,3-diphenylpropyl)-.alpha.-methyl-', 'BPBio1_000132', 'DTXSID5048473', 'BDBM61401', 'CHEBI:94434', 'cid_5702162', 'HY-B0984A', 'KBio1_000604', 'KBio2_000923', 'KBio2_003491', 'KBio2_006059', 'KBio3_002392', 'NINDS_000604', 'NMKSAYKQLCHXDK-UHFFFAOYSA-N', 'AKOS022180841', 'DB08980', 'IDI1_000604', 'QTL1_000037', 'NCGC00018223-02', 'SBI-0051635.P002', 'N-(1-Phenylethyl)-3,3-diphenylpropylamine', 'N-(3,3-diphenylpropyl)-1-phenylethylamine', 'AB00053592', 'CS-0013595', 'FT-0736508', 'NS00005501', '3,3-Diphenyl-N-(1-phenylethyl)-1-propanamine', 'D07185', 'AB00053592_14', '3,3-Diphenyl-N-(1-phenylethyl)-1-propanamine #', 'Q999767', '3,3-diphenylpropyl(1-phenylethyl)amine;hydrochloride', 'BRD-A71033472-003-05-6', 'BRD-A71033472-003-15-5', '3,3-diphenyl-N-(1-phenylethyl)-1-propanamine;hydrochloride', '13636-18-5', 'Fendiline (hydrochloride)', 'Fendiline hydrochloride', 'Fendiline HCl', 'Sensit', 'MLS000069570', 'DTXSID2045860', 'NSC-757826', 'NCGC00094891-01', '3,3-diphenyl-N-(1-phenylethyl)propan-1-amine hydrochloride', 'SMR000058827', 'Benzenepropanamine, gamma-phenyl-N-(1-phenylethyl)-, hydrochloride (1:1)', 'DTXCID0025860', 'HEM3Z10IIK', '3,3-diphenyl-N-(1-phenylethyl)propan-1-amine;hydrochloride', 'Benzenepropanamine, .gamma.-phenyl-N-(1-phenylethyl)-, hydrochloride (1:1)', 'SR-01000003123', 'Cordan', 'Prestwick_568', 'Fendilinehydrochloride', 'Sensit (TN)', 'FENDILAR', 'SENSITE', 'Opera_ID_555', 'CAS-13636-18-5', 'MLS001076126', 'MLS002222223', 'SCHEMBL666530', 'SPECTRUM1501026', 'CHEMBL1405922', 'REGID_for_CID_5702162', '3,3-Diphenyl-N-(1-phenylethyl)propan-1-amine,hydrochloride', 'HMS1568F22', 'HMS1921D11', 'Pharmakon1600-01501026', 'HY-B0984', 'FENDILINE HYDROCHLORIDE [MI]', 'Tox21_111351', 'Benzenepropanamine, .gamma.-phenyl-N-(1-phenylethyl)-, hydrochloride', 'CCG-40224', 'MFCD00079301', 'NSC757826', 's5279', 'AKOS030526089', 'Tox21_111351_1', 'CS-4475', 'FENDILINE HYDROCHLORIDE [MART.]', 'FENDILINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094891-02', 'NCGC00094891-03', 'NCGC00094891-04', 'MS-25449', 'DB-042340', 'FT-0630407', 'D07943', 'F85206', 'N-(3,3-Diphenylpropyl)-alpha-methylbenzylamine', 'A807067', 'J-006837', 'SR-01000003123-3', 'SR-01000003123-4', 'Q27279890', 'N-(3,3-Diphenylpropyl)-?-methylbenzylamine hydrochloride', 'N-(3-Dimethoxymethylpyridin-4-yl)-2,2-dimethylpropionamide', 'Benzenepropanamine,g-phenyl-N-(1-phenylethyl)-,hydrochloride(1:1)', 'N-(2-BENZHYDRYLETHYL)-.ALPHA.-METHYLBENZYLAMINE HYDROCHLORIDE', 'Benzenepropanamine, |A-phenyl-N-(1-phenylethyl)-, hydrochloride (1:1)', 'BENZYLAMINE, N-(3,3-DIPHENYLPROPYL)-.ALPHA.-METHYL-, HYDROCHLORIDE', 'fendiline', 'Fendiline (hydrochloride)', '13636-18-5']	315.1987	5.3952700000000045	positive	mcebio	pluskal_mce_1D1_B1_id
GHKISGDRQRSCII-ZOCIIQOWSA-N	GHKISGDRQRSCII	CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4	CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3	CHELIDONINE	"['CHELIDONINE', '476-32-4', 'Stylophorin', 'Chelidonin', '(+)-Chelidonine', 'Khelidonin', 'Helidonine', 'Chelidoniny', 'Stylophorine', 'CHEBI:31389', 'UNII-8K7EK8446J', '8K7EK8446J', 'EINECS 207-504-1', '4UDG3LY0GT', 'CHELIDONINE (+)-FORM', 'DTXSID10878474', '(+/-)-chelidonine', '(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, 5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL-, (5BR,6S,12BS)-', ""(5bR,6S,12bS)-13-Methyl-5b,6,7,12b,13,14-hexahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-6-ol"", 'Chelidonin [German]', 'CHELIDONINE (+)', 'Chelidoniny [Polish]', 'NSC646661', '(1)-Chelidonine', '(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, 5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL-, (5BR,6S,12BS)-REL-', '[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-', '[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-rel-', 'Chelidonine (+-)-', 'Prestwick0_000587', 'Prestwick1_000587', 'Prestwick2_000587', 'Prestwick3_000587', 'UNII-4UDG3LY0GT', 'CHELIDONINE [INCI]', 'BSPBio_000434', 'CHELIDONINE [WHO-DD]', 'DIPHYLLINE (ALKALOID)', 'SCHEMBL563820', 'SPBio_002653', 'BPBio1_000478', 'CHEMBL496867', 'MEGxp0_001421', 'Chelidonine ((+)-Chelidonine)', 'ACon1_000007', 'CHELIDONINE, (+/-)-', 'GHKISGDRQRSCII-ZOCIIQOWSA-N', 'DTXCID501016520', 'HMS3886N18', 'HY-N2369', 'CHELIDONINE (+)-FORM [MI]', 'Chelidonine, >=97.0% (HPLC)', 'EINECS 243-662-8', 'BDBM50480259', 'MFCD00069660', 's9154', 'AKOS016010202', 'CCG-208430', 'CHELIDONINE (+/-)-FORM [MI]', 'NCGC00167959-01', 'NCGC00167959-02', 'NCGC00167959-03', 'NCGC00167959-05', 'NCGC00167959-12', 'AC-34033', 'MS-25483', '1ST168746', 'CS-0022550', 'NS00003894', 'SR-05000002251', 'Q-100506', 'Q1069066', 'SR-05000002251-2', 'BRD-K32828673-001-01-5', 'BRD-K32828673-002-03-9', '(1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol', '(5BR-(5B.ALPHA.,6.BETA.,12B.ALPHA.))-5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL', '(5BR-(5Balpha,6beta,12Balpha))-5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL', '5b,6,7,12b,13,14-Hexahydro-13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenan-thridin-6-ol', ""Rel-(5bR,6R,12bS)-13-methyl-5b,6,7,12b,13,14-hexahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-6-ol"", 'CHELIDONINE', 'Chelidonine', '476-32-4']"	353.126323	0.2628199999999999	positive	mcebio	pluskal_mce_1D1_B1_id
MYEJFUXQJGHEQK-ALRJYLEOSA-N	MYEJFUXQJGHEQK	CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6coc(=O)cc6)CCC45O)C3(C)CC2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6coc(=O)cc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O	proscillaridin	['proscillaridin', 'Proscillaridin A', '466-06-8', 'Caradrin', 'Scillacrist', 'Talusin', 'Proscillaridina', 'Proscillaridine', 'Cardion', 'Cardiovite', 'Coratol', 'Procardin', 'Prostosin', 'Sandoscill', 'KC6BL281EN', 'Proscilardyna', 'Proscillan', 'Proslladin', 'Caradrine', 'Carmazon', 'Procilan', 'Proszin', 'Protasin', 'Solestril', 'Stellarid', 'Talucard', 'Tradenal', 'Urgilan', 'Wirnesin', 'Simeon', 'Herzo', 'Herzo proscillan', 'DTXSID5023532', 'Purosin-TC', 'Desgluco-transvaalin', 'NSC-7521', 'Scillarenin-rhamnose', 'Bufa-4,20,22-trienolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-, (3b)-', 'Transvaalin, degluco-', 'A-32686', 'Scillarenin 3beta-rhamnoside', '5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one', 'DTXCID003532', 'PSC-801', 'Proscilaridina', 'Proscillaridinum', 'Scilla didier', 'Talusin (TN)', 'Proscilardyna [Polish]', 'Proscillaridina [DCIT]', 'UNII-KC6BL281EN', 'Proscillaridin (JAN/USAN/INN)', 'Proscilaridina [INN-Spanish]', 'Proscillaridine [INN-French]', 'Proscillaridinum [INN-Latin]', 'Scillarenin 3-beta-rhamnoside', 'Scillarenin-rhamnose [German]', 'Desglucotransvaalin', 'NCGC00016447-01', 'CAS-466-06-8', 'NSC 7521', 'EINECS 207-370-4', 'Proscillaridin [USAN:INN:BAN:JAN]', 'Scillarenin, 3alpha-L-rhamnopyranoside', 'Scillarenin, 3-alpha-L-rhamnopyranoside', 'C12816', 'Rhamnopyranoside, scillarenin-3, alpha-L-', 'PROSCILLARIDIN [MI]', 'Bufa-4,20,22-trienolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-, (3beta)-', 'PROSCILLARIDIN [INN]', 'PROSCILLARIDIN [JAN]', 'PROSCILLARIDIN [USAN]', 'SCHEMBL123759', 'PROSCILLARIDIN [MART.]', 'CHEMBL600325', 'PROSCILLARIDIN [WHO-DD]', 'CHEBI:32065', '14-Hydroxy-3-beta-(rhamnosyloxy)bufa-4,20,22-trienolide', '14-Hydroxy-3beta-(rhamnosyloxy)bufa-4,20,22-trienolide', '((6-Deoxy-.alpha.-L-mannopyranosyl)oxy)-14-hydroxybufa-4,20,22-trienolide', 'MYEJFUXQJGHEQK-ALRJYLEOSA-N', 'BDBM430636', 'HMS3715E13', '3-beta,14-beta-Dihydroxybufa-4,20,22-trienolide 3-rhamnoside', 'BUFA-4,20,22-TRIENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.)-', 'HY-N2331', 'Tox21_110442', '3-beta-Rhamnosido-14-beta-hydroxy-delta(sup 4,20,22)-bufatrienolide', 'MFCD00214065', '((6-Deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxybufa-4,20,22-trienolide', 'AKOS030622919', 'Tox21_110442_1', 'CCG-220986', 'DB13307', '3-beta-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxybufa-4,20,22-trienolide', 'Bufa-4,20,22-trienolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-, (3-beta)-', 'Bufa-4,20,22-trienolide, 3-beta-((6-deoxy-alpha-L-mannosyl)oxy)-14-hydroxy-', 'NCGC00344555-01', 'CS-0021123', 'D01379', 'Q7250550', '(3beta)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide', 'Proscillaridine A', 'proscillaridin', 'Proscillaridin A', '466-06-8']	530.287968	3.858980000000004	both	mcebio	pluskal_mce_1D1_B1_id
BFZHCUBIASXHPK-ATWVFEABSA-N	BFZHCUBIASXHPK	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	11beta-Hydroxyprogesterone	['11beta-Hydroxyprogesterone', '600-57-7', '21-Deoxycorticosterone', '11-beta-Hydroxyprogesterone', '11beta-hydroxypregn-4-ene-3,20-dione', '11-beta-Hydroxypregn-4-ene-3,20-dione', '(11beta)-11-hydroxypregn-4-ene-3,20-dione', '11.beta.-Hydroxyprogesterone', '(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one', 'CHEBI:28247', 'EINECS 209-995-8', 'NSC 15469', 'Pregn-4-ene-3,20-dione, 11-hydroxy-, (11.beta.)-', 'Pregn-4-ene-3,20-dione, 11-beta-hydroxy-', 'Pregn-4-ene-3,20-dione, 11-hydroxy-, (11-beta)-', 'Pregn-4-ene-3,20-dione, 11beta-hydroxy-', 'Pregn-4-ene-3,20-dione, 11.beta.-hydroxy-', '11beta-hydroxy progesterone', 'SCHEMBL656895', 'Progesterone, 11beta-hydroxy-', 'Pregn-4-ene-3,20-dione, 11-hydroxy-, (11beta)-', 'CHEMBL2440888', 'DTXSID701044492', 'HY-N2337', 'NSC15469', 'BDBM50442531', 'LMST02030168', 'NSC-15469', '11b-hydroxypregn-4-ene-3,20-dione', 'AKOS016011221', 'Pregn-4-ene-3, 11.beta.-hydroxy-', 'CS-6298', 'AS-83107', 'PD063847', '4-PREGNEN-11beta-OL-3, 20-DIONE', '11-.beta.-Hydroxypregn-4-ene-3,20-dione', 'NS00080332', 'C05498', 'Pregn-4-ene-3, 11-hydroxy-, (11.beta.)-', '11-Hydroxypregn-4-ene-3,20-dione-, (11.beta.)-', 'Q27103578', '26541887-18B5-4B0F-8109-74906CEF4F0D', '(1S,3aS,3bS,9aR,9bS,10S,11aS)-1-acetyl-10-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '11-Hydroxyprogesterone', '11β-Hydroxyprogesterone', '11beta-Hydroxyprogesterone', '11beta-Hydroxyprogesterone', '600-57-7']	330.219495	3.694300000000003	both	mcebio	pluskal_mce_1D1_B1_id
WKEMJKQOLOHJLZ-UHFFFAOYSA-N	WKEMJKQOLOHJLZ	CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2	CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2	Almotriptan	['Almotriptan', '154323-57-6', 'Almogran', 'LAS-31416', 'UNII-1O4XL5SN61', 'N,N-dimethyl-2-(5-((pyrrolidin-1-ylsulfonyl)methyl)-1H-indol-3-yl)ethanamine', 'LAS 31416', 'NSC-760092', '1O4XL5SN61', 'Almotriptan (USAN)', 'DTXSID5044289', '1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine', 'CHEBI:520985', 'N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine', 'Pyrrolidine, 1-(((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)-', 'DTXCID3024289', 'Almotriptan-d6', 'NSC 760092', 'NCGC00095135-01', 'ALMOTRIPTAN [USAN]', 'dimethyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine', 'N,N-dimethyl-2-{5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl}ethanamine', 'Pyrrolidine, 1-[[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]-', 'Almotrintan', 'Almotriptan [USAN:INN:BAN]', 'CAS-154323-57-6', 'almotriptanum', 'SR-05000001986', '1-[[[3-[2-(dimethylamino)ethyl]indol-5-yl]methyl]sulfonyl]pyrrolidine', 'PNU-180638', 'Spectrum_001884', 'ALMOTRIPTAN [MI]', 'LAS 31416Almotriptan', 'Spectrum2_000498', 'Spectrum3_001006', 'Spectrum4_001134', 'Spectrum5_001554', 'ALMOTRIPTAN [INN]', 'ALMOTRIPTAN [VANDF]', 'SCHEMBL1957', 'CHEMBL1505', 'ALMOTRIPTAN [WHO-DD]', 'BSPBio_002731', 'KBioGR_001647', 'KBioSS_002414', 'BIDD:GT0048', 'SPECTRUM1505204', 'SPBio_000395', 'GTPL7110', 'HY-B0383A', 'KBio2_002408', 'KBio2_004976', 'KBio2_007544', 'KBio3_001951', 'N02CC05', 'HMS1922L13', 'Pharmakon1600-01505204', 'BCP06539', 'LAS31416', 'Tox21 111444', 'Tox21_111444', 'CCG-39569', 'NSC760092', 'AKOS015895080', 'Tox21_111444_1', 'AC-8799', 'AM84500', 'CS-4530', 'DB00918', 'SB19515', 'NCGC00095135-02', 'NCGC00095135-03', 'NCGC00095135-04', 'NCGC00095135-05', 'WS-02332', 'FT-0651595', 'NS00014315', 'D02824', 'D86136', 'AB01563047_01', 'AB01563047_02', 'A809522', 'EN300-18565831', 'L000846', 'Q409729', 'SR-05000001986-1', 'BRD-K67601717-001-02-0', '1-[[3-(2-dimethylaminoethyl)-5-indolyl]methanesulphonyl]pyrrolidine', 'N,N-Dimethyl-2-(5-((pyrrolidin-1-ylsulfonyl)-methyl)-1H-indol-3-yl)ethanamine', 'N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H- indol-3-yl]-ethanamine', 'Axert', 'DB-064033', '181183-52-8', 'Almotriptan (malate)', 'Almotriptan malate', 'Almotriptan maleate', 'LAS 31416 D,L-malate acid', 'PNU-180638E', 'Almotriptan malate [USAN]', 'Almotriptan d,l-hydrogenmalate', 'CHEBI:53781', 'LAS-31416 D,L-Malate acid', 'Almotriptan Malate(PNU180638)', 'PJP312605E', '181183-52-8(Almotriptan Malate)', 'LAS-31416-D,L-MALATE-ACID', 'N,N-dimethyl-2-(5-((pyrrolidin-1-ylsulfonyl)methyl)-1H-indol-3-yl)ethan-1-amine 2-hydroxysuccinate', '1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine, hydroxybutanedioate (1:1)', 'N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;2-hydroxybutanedioic acid', '1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate (1:1)', 'PNU 180638E', 'UNII-PJP312605E', '1-[({3-[2-(Dimethylamino)ethyl]indol-5-yl}methyl)sulfonyl]pyrrolidine malate (1:1)', 'Axert (TN)', 'Almotriptan malate (USP)', '1-[[[2-(Dimethyl-amino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]pyrrolidine Malate', 'Almotriptan malate (Axert)', '1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine, hydroxybutanedionate (1:1)', 'MLS006010048', 'SCHEMBL221131', 'ALMOTRIPTAN MALEATE [MI]', 'CHEMBL1200521', 'DTXSID1044225', 'ALMOTRIPTAN MALATE [VANDF]', 'HMS3651A12', 'HMS3884P05', 'ALMOTRIPTAN MALATE [MART.]', 'ALMOTRIPTAN MALATE [USP-RS]', 'ALMOTRIPTAN MALATE [WHO-DD]', 'BCP05632', 'HY-B0383', 'MFCD08067740', 'PNU180638', 's2096', '(zznon-labelled)Almotriptan-d6 Malate', 'AKOS015950790', 'BCP9000276', 'CCG-269445', 'PNU 180638', 'ALMOTRIPTAN MALATE [ORANGE BOOK]', 'ALMOTRIPTAN MALATE [EP MONOGRAPH]', 'ALMOTRIPTAN MALATE [USP MONOGRAPH]', 'AS-12142', 'SMR004701216', 'FT-0661519', 'SW219418-1', 'D02825', 'F14758', 'J-011571', 'SR-05000001986-2', 'Q27124206', '1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate', '3-[2-(Dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl )-1H-indole malate', '1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine hydroxybutanedioate', 'Almotriptan', 'Almotriptan (malate)', '181183-52-8']	335.166748	1.65976	positive	mcebio	pluskal_mce_1D1_B2_id
YREYEVIYCVEVJK-UHFFFAOYSA-N	YREYEVIYCVEVJK	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C	rabeprazole	['rabeprazole', '117976-89-3', 'Aciphex', 'Habeprazole', 'pariprazole', 'Eraloc', 'Pariets', 'Rabeloc', 'rabeprazol', 'CHEBI:8768', 'HSDB 7321', 'LY307640', '2-(((4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'Rabeprazole (INN)', '2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole', 'UNII-32828355LL', 'E-3810 (PPI)', '2-(((4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', '32828355LL', 'DTXSID3044122', '2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole', '2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole', 'LY-307640', 'RABEPRAZOLE [INN]', 'Rabeprazole [INN:BAN]', '1H-Benzimidazole, 2-(((4-(3-methoxypropoxy)-3-methyl-2-pyridinyl)methyl)sulfinyl)-', '1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-', '2-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole', 'E3810', '(R)-2-(((4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '2-((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methylsulfinyl)-1H-benzimidazole', 'Eraloc (TN)', 'rabeprazolum', '2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '2-[{4-(3-methoxypropoxy)-3-methylpyridin-2-yl}methylsulfinyl]-1H-benzimidazole', '2-{[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl}-1H-benzimidazole', '2--1H-benzimidazole', 'LY 307640', 'RABEPRAZOLE [MI]', 'RABEPRAZOLE [HSDB]', 'RABEPRAZOLE [VANDF]', 'CHEMBL1219', 'SCHEMBL23336', 'RABEPRAZOLE [WHO-DD]', 'MLS001401446', 'BIDD:GT0019', 'GTPL7290', 'DTXCID1024122', 'A02BC04', 'YREYEVIYCVEVJK-UHFFFAOYSA-N', 'HMS2052P03', 'HMS3394P03', 'AMY10338', 'BCP06638', 'HY-B0656', 'BDBM50070209', 'MFCD00868879', 's4845', 'AKOS015895259', 'CCG-101158', 'DB01129', 'NC00408', 'PB21725', 'NCGC00388029-07', 'NCGC00388029-09', 'AS-34993', 'SMR000469174', 'SBI-0206867.P001', 'FT-0602569', 'FT-0674301', 'FT-0674302', 'NS00006247', 'Q3515', 'C07864', 'D08463', 'AB00698237-06', 'EN300-7404394', 'A803856', 'SR-01000763041', 'J-003691', 'SR-01000763041-3', 'BRD-A39390670-236-04-0', '(S)-2-(((4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '2-((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-methyl] sulfinyl]-1H-benzimidazole', '2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-methyl]sulfinyl]-1H-benzimidazole', '2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole;Rabeprazole', '2-{4-(3-Methoxypropoxy)-3-methylpyridine-2-yl}methylsulfinyl-1H-benzimidazole', '2[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', '2-(((4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl)methyl)sulfinyl)-1H- benzimidazole(National Library of Medicine, SIS; ChemIDplus Record for Rabeprazole (117976-89-3) Available from, as of August 11, 2005: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp)', 'STL186112', 'DB-020298', 'DS-002860', '1H-benzimidazole,2-[(r)-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-', '2-{[(3-Methyl-4-(3-methoxypropoxy)-2-pyridinyl)methyl]sulphinyl}1H-benzimidazole', '117976-90-6', 'Rabeprazole (sodium)', 'RABEPRAZOLE SODIUM', 'Rebeprazole sodium', 'Pariet', 'Rabeprazole sodium salt', 'Dexrabeprazole sodium', '(S)-Rabeprazole Sodium Salt', 'Aciphex Sprinkle', 'LY307640 sodium', 'Sodium rabeprazole', 'Rabeprazole sodium [USAN]', 'Idiazole', 'Rabeprazole na', 'CHEBI:8769', '171440-19-0', 'E-3810 SODIUM', 'sodium;2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]benzimidazol-1-ide', 'DTXSID3044205', 'LY-307640 SODIUM', '3L36P16U4R', '(R)-Rabeprazole-d3 Sodium Salt', '1H-Benzimidazole, 2-(((4-(3-methoxypropoxy)-3-methyl-2-pyridinyl)methyl)sulfinyl)-, sodium salt', 'NSC-759270', '2-(((4-(3-Methoxypropoxy)-3-methyl-2-pyridyl)methyl)sulfinyl)benzimidazole sodium salt', '1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-, sodium salt (1:1)', 'DTXCID1024205', 'Rabicip', 'Pepcia', 'Aciphex Sodium', 'LY 307640 sodium', 'Habeprazole Sodium', 'sodium 2-((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methylsulfinyl)benzo[d]imidazol-1-ide', 'sodium 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide', 'SMR000550493', 'CAS-117976-90-6', 'NCGC00159518-02', 'E 3810', 'pariete', 'UNII-3L36P16U4R', 'Pariprazole sodium', '2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl]methyl]sulfinyl]benzimidazole sodium salt', 'Dexrabeprazolesodium', 'Rebeprazole sodium;', 'Aciphex (TN)', 'Pariet (TN)', 'Rebeprazole sodium salt', 'Rabeprazole sodium- Bio-X', 'MLS001165734', 'MLS006010621', 'SCHEMBL140494', 'RABEPRAZOLE NA [VANDF]', 'CHEMBL1200930', 'RABEPRAZOLE SODIUM [JAN]', 'HY-B0656A', 'Rabeprazole sodium (JP17/USP)', 'EX-A176', 'HMS2093H10', 'HMS2231E04', 'HMS3373B05', 'RABEPRAZOLE SODIUM [MART.]', 'BCP06639', 'RABEPRAZOLE SODIUM [USP-RS]', 'RABEPRAZOLE SODIUM [WHO-DD]', 'Tox21_111736', 'Tox21_302317', 'AC-715', 'BDBM50247881', 'MFCD02092688', 'RABEPRAZOLE SODIUM SALT [MI]', 's4665', 'Rabeprazole sodium, >=98% (HPLC)', 'AKOS015895734', 'AKOS015962116', 'AKOS025310160', 'Tox21_111736_1', 'AM81231', 'CCG-213574', 'CCG-268423', 'NSC 759270', 'RABEPRAZOLE SODIUM [ORANGE BOOK]', 'NCGC00159518-05', 'NCGC00255838-01', 'RABEPRAZOLE SODIUM [EP MONOGRAPH]', 'AS-13338', 'BR167318', 'RABEPRAZOLE SODIUM [USP MONOGRAPH]', 'FT-0631090', 'FT-0689461', 'R0115', 'C07865', 'D00724', 'F17418', 'SR-01000799133', 'J-010726', 'Q-201655', 'SR-01000799133-2', 'Q27108142', '[2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]benzimidazol-1-yl]sodium', 'sodium;2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole', '1H-Benzimidazole,2-[[[4-(3-methoxypropoxy)- 3-methyl-2-pyridinyl]methyl]sulfinyl]-,sodium salt', '2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole, Sodium Salt', 'Sodium 2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide', 'rabeprazole', 'Rabeprazole (sodium)', '117976-90-6']	359.130363	1.88116	missing	mcebio	pluskal_mce_1D1_B2_id
NTHXOOBQLCIOLC-UHFFFAOYSA-N	NTHXOOBQLCIOLC	CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	iohexol	"['iohexol', '66108-95-0', 'Omnipaque', 'Nycodenz', 'Exypaque', 'Iohexolum', 'Omnipaque 240', 'Omnipaque 70', 'Omnipaque 140', 'Omnipaque 180', 'Omnipaque 210', 'Omnipaque 300', 'Omnipaque 350', 'Oraltag', 'WIN 39424', 'WIN-39424', 'Iohexolum [INN-Latin]', 'CHEBI:31709', 'EINECS 266-164-2', 'BRN 2406632', ""N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide"", 'DTXSID6023157', 'UNII-4419T9MX03', '4419T9MX03', 'NSC-759636', 'N1,N3-bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide', 'DTXCID803157', 'EC 266-164-2', 'Iohexol [USAN:USP:INN:BAN:JAN]', ""5-[Acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide"", 'NSC 759636', ""1,3-Benzenedicarboxamide, 5-(acetyl(2,3-dihydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-"", '5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'NCGC00166000-01', 'Iohexolum (INN-Latin)', 'IOHEXOL (MART.)', 'IOHEXOL [MART.]', 'IOHEXOL (USP-RS)', 'IOHEXOL [USP-RS]', ""5-(N-2,3-Dihydroxypropylacetamido)-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide"", 'IOHEXOL (EP IMPURITY)', 'IOHEXOL [EP IMPURITY]', 'IOHEXOL (EP MONOGRAPH)', 'IOHEXOL [EP MONOGRAPH]', 'IOHEXOL (USP MONOGRAPH)', 'IOHEXOL [USP MONOGRAPH]', 'Histodenz', 'Iohexol (USAN:USP:INN:BAN:JAN)', ""1,3-Benzenedicarboxamide, 5-(acetyl(2,3-dihydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo"", '1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-', ""5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide"", ""5-[N-(2,3-Dihydroxypropyl)acetamido]-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide"", 'N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'SMR000857075', 'Iohexol 350', 'ioexolo', 'Omnipaque (TN)', ""5-(acetyl(2,3-dihydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide"", ""n,n'-bis(2,3-dihydroxypropyl)-5-[n-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodoisophthalamide"", 'Prestwick_802', 'CAS-66108-95-0', 'OMNIPAQUE 9', 'IOHEXOL [VANDF]', 'IOHEXOL [USAN]', 'IOHEXOL [INN]', 'IOHEXOL [JAN]', 'IOHEXOL [MI]', 'OMNIPAQUE 12', 'Prestwick0_000512', 'Prestwick1_000512', 'Prestwick2_000512', 'Prestwick3_000512', 'IOHEXOL [WHO-DD]', 'IOHEXOL [WHO-IP]', 'Nycodenz;Omnipaque;Exypaque', 'Iohexol, analytical standard', 'SCHEMBL26501', 'BSPBio_000463', 'MLS001332585', 'MLS001332586', 'MLS002153854', 'Iohexol (JP17/USP/INN)', 'IOHEXOL [ORANGE BOOK]', 'SPBio_002384', 'BPBio1_000511', 'CHEMBL1200455', 'BCBcMAP01_000051', 'IOHEXOLUM [WHO-IP LATIN]', 'V08AB02', 'HMS1569H05', 'HMS2096H05', 'HMS2235D07', 'HMS3369O04', 'HMS3713H05', 'AMY21804', 'BCP31800', 'HY-B0594', 'Tox21_112286', 'BDBM50247977', 'MFCD00077732', 's4531', 'AKOS015895399', 'Tox21_112286_1', 'AC-1934', 'CCG-220512', 'DB01362', 'SMP1_000152', 'NCGC00166000-02', 'NCGC00166000-04', 'AS-12699', 'FT-0627276', 'I0903', 'NS00000223', 'D01817', 'D91214', 'Histodenz(TM), nonionic density gradient medium', 'A835339', 'EN300-19628570', 'Q410683', 'SR-01000838892', 'SR-01000838892-2', 'Iohexol, European Pharmacopoeia (EP) Reference Standard', 'Iohexol, United States Pharmacopeia (USP) Reference Standard', ""5-(N-dhp-acetamido)-2,4,6-triiodo-N,N'-B is-dhp-isophthalami"", 'Iohexol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Iohexol for peak identification, European Pharmacopoeia (EP) Reference Standard', '1-N,3-N-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide', ""5-(Acetyl((2RS)-2,3-dihydroxypropyl)amino)-N-((2RS)-2,3-dihydroxypropyl)-N'-((2SR)-2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide  5-(Acetyl((2RS)-2,3-dihydroxypropyl)amino)-N,N'-bis((2SR)-2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide"", '5-[acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'N1,N3-bis[2,3-bis(oxidanyl)propyl]-5-[2,3-bis(oxidanyl)propyl-ethanoyl-amino]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxamide', ""1,3-benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-"", 'ALBB-028959', 'iohexol', 'Iohexol', '66108-95-0']"	820.880323	-2.1175299999999986	both	mcebio	pluskal_mce_1D1_B2_id
IMBXEJJVJRTNOW-XYMSELFBSA-N	IMBXEJJVJRTNOW	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12	C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12	METHYLPREDNISOLONE HEMISUCCINATE	"['METHYLPREDNISOLONE HEMISUCCINATE', '2921-57-5', 'Methylprednisolone succinate', 'Methylprednisolone hydrogen succinate', 'Methylprednisolone hydrogen hemisuccinate', 'Methylprednisolone Hemisuccinate [USP]', '5GMR90S4KN', '4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid', 'Methylprednisolone succinate (Standard)', 'Methylprednisolone hemisuccinate (USP)', 'NCGC00185763-01', 'EINECS 220-863-9', 'UNII-5GMR90S4KN', '6-Methylprednisolone hemisuccinate', '6alpha-Methylprednisolone 21-hemisuccinate', 'EC 220-863-9', 'SCHEMBL7915', '11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(hydrogen succinate)', 'Methylpredinisolone hemisuccinate', 'CHEMBL1201265', 'HY-B1900R', 'DTXSID80183466', 'CHEBI:135765', 'methylprednisolone-sodium-succinate', 'HY-B1900', 'Methylprednisolone succinate (JP17)', 's6588', '6-methylprednisolone-21-hemisuccinate', 'AKOS015894899', '6a-Methylprednisolone 21-Hemisuccinate', 'CS-8183', 'DB14644', 'NCGC00185763-03', 'AS-76484', 'METHYLPREDNISOLONE SUCCINATE [JAN]', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6alpha,11beta)-', 'CS-0694832', 'NS00122259', 'D05000', 'D97631', 'METHYLPREDNISOLONE HEMISUCCINATE [USP-RS]', 'METHYLPREDNISOLONE HEMISUCCINATE [WHO-DD]', 'A819819', 'EN300-19751456', 'METHYLPREDNISOLONE HYDROGEN SUCCINATE [MART.]', 'METHYLPREDNISOLONE HEMISUCCINATE [USP IMPURITY]', 'Q27262132', 'METHYLPREDNISOLONE HEMISUCCINATE [USP MONOGRAPH]', 'Methylprednisolone hydrogen succinate for performance test', 'Methylprednisolone hydrogen succinate for peak identification', '11beta,17,21-Trihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-carboxypropionate', '11BETA,17,21-TRIHYDROXY-6ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-SUCCINATE', '4-(2-((6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoic acid', '4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid', '4-{2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid', '6alpha-Methylprednisolone hemisuccinate', '2375-03-3', '6α-Methylprednisolone 21-hemisuccinate (sodium salt)', 'METHYLPREDNISOLONE SODIUM SUCCINATE', 'Asmacortone', 'Corticel', 'Solu-Medrol', 'Metypred', 'Metypresol', 'Prednilem', 'Firmacort Fiale', 'Nirypan solubile', 'Solu-Medrone', 'Urbason solubile', 'Sol Melcort', 'Lemod Solu', 'Solumedrol', 'Cryosolona', 'Omnacortil', '6alpha-Methylprednisolone 21-hemisuccinate sodium salt', 'Prednol', 'Ubrason solubile', 'Solu Medrol', '6alpha-Methylprednisolone sodium succinate', 'LEC9GKY20K', 'Metypred [inj.]', 'Medrate [inj.]', 'Prednol [inj.]', 'Cryosolona [inj.]', 'M-6-P', 'Sodium methylprednisolone succinate', 'Ubrason solubile [inj.]', 'Methylprednisolone sodium hemisuccinate', 'EINECS 219-156-8', 'UNII-LEC9GKY20K', 'NSC 48989', 'Methylprednisolone succinate sodium salt', '6-alpha-Methylprednisolone sodium succinate', 'Methylprednisolone 21-succinate sodium salt', 'DTXSID2023303', '6alpha-Methylprednisolone 21-sodium succinate', '6alpha-Methylpregnisolone 21-sodium succinate', 'U 9088', 'Metypred (inj.)', 'Medrate (inj.)', 'Prednol (inj.)', 'Cryosolona (inj.)', 'Prednisolone, 6alpha-methyl-, succinate, sodium salt', '11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(sodium succinate)', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-6-alpha-methyl-, 21- (hydrogen succinate), monosodium salt', 'Ubrason solubile (inj.)', '11-beta,17,21-Trihydroxy-6-alpha-methyl-1,4-pregnadiene-3,20-dione 21-(sodium succinate)', 'Methylprednisolone Hydrogen Succinate Sodium Salt', 'Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-6alpha-methyl-, 21-(hydrogen succinate), monosodium salt', 'Succinic acid, 21-monoester with 11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione, monosodium salt', '6|A-Methylprednisolone 21-hemisuccinate (sodium salt)', 'NSC48989', 'NSC-48989', 'Methylprednisolone sodium succinate (USP:JAN)', 'Methylprednisolone sodium succinate [USP:JAN]', 'METHYLPREDNISOLONE SODIUM SUCCINATE (MART.)', 'METHYLPREDNISOLONE SODIUM SUCCINATE [MART.]', 'METHYLPREDNISOLONE SODIUM SUCCINATE (USP IMPURITY)', 'METHYLPREDNISOLONE SODIUM SUCCINATE [USP IMPURITY]', 'METHYLPREDNISOLONE SODIUM SUCCINATE (USP MONOGRAPH)', 'METHYLPREDNISOLONE SODIUM SUCCINATE [USP MONOGRAPH]', 'Solu Moderin', 'Sodium Succinate, Methylprednisolone', 'A-methapred (TN)', 'Solu-medrol (TN)', '6alpha-Methylprednisolone sodium hemisuccinate', '6alpha-Methylprednisolone 21-sodium hemisuccinate', 'SCHEMBL40947', 'CHEBI:6890', 'DTXCID103303', 'CHEMBL1201081', 'Methylprednisolone sodium succinate;6-Methylprednisolone succinate sodium', 'FQISKWAFAHGMGT-SGJOWKDISA-M', 'Methylprodnisolone Sodium Succinate', 'HY-B1060', 'Tox21_113527', '6-Methylprednisolone succinate sodium', 'MFCD00152612', 'AKOS015962276', 'CS-4582', '6a-Methylprednisolone 21-succinate sodium', 'AS-74917', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-6-alpha-methyl-, 21-(hydrogen succinate), monosodium salt', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, monosodium salt, (6alpha,11beta)-', 'CAS-2375-03-3', 'Methylprednisolone sodium succinate (JAN/USP)', '6|A-Methylprednisolone 21-hemisuccinate Sodium', 'D00751', 'D95085', 'METHYLPREDNISOLONE SODIUM SUCCINATE [JAN]', 'METHYLPREDNISOLONE SODIUM SUCCINATE [VANDF]', '6-Methylprednisolone 21-hemisuccinate (sodium salt)', 'METHYLPREDNISOLONE SODIUM SUCCINATE [WHO-DD]', 'W-107376', 'Q27282942', 'METHYLPREDNISOLONE 21-SUCCINATE SODIUM SALT [MI]', 'METHYLPREDNISOLONE SODIUM SUCCINATE [ORANGE BOOK]', 'SOLU-MEDROL(R) METHYLPREDNISOLONE SODIUM SUCCINAT', '11beta,17,21-Trihydroxy-6alpha-methyl-1,4-pregnadiene-3,20-dione 21-sodium succinate', '6alpha-Methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione 21-hemisuccinate', ""6AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark?-Methylprednisolone 21-hemisuccinate (sodium salt)"", 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, monosodium salt, (6.alpha.,11.beta.)-', 'sodium 4-{[(6alpha,11beta)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoate', 'sodium 4-{2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoate', 'sodium;4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate', 'Methylprednisolone sodium succinate; 6-Methylprednisolone succinate sodium', 'METHYLPREDNISOLONE HEMISUCCINATE', '6α-Methylprednisolone 21-hemisuccinate (sodium salt)', '2375-03-3']"	474.225368	2.2193000000000005	both	mcebio	pluskal_mce_1D1_B2_id
JGOAIQNSOGZNBX-UHFFFAOYSA-N	JGOAIQNSOGZNBX	CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1	CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1	adiphenine	['adiphenine', 'Trasentine', 'Spasmolytin', 'Tranzetil', 'Difacil', '64-95-9', 'Adiphenin', 'Diphacil', 'Diphacyl', 'Trasentin', 'Patrovine', 'Transentine', 'Vegantine', 'Adiphenine [INN]', 'Trazentyna', 'Wegantyna', '2-(diethylamino)ethyl 2,2-diphenylacetate', 'SKF 962A', 'Diphenylacetyldiethylaminoethanol', '2-Diethylaminoethyl diphenylacetate', 'Diphenylacetic acid diethylaminoethyl ester', '2-(Diethylamino)ethyl diphenylacetate', 'Diphenylacetic acid, 2-(diethylamino)ethyl ester', 'YKG6OR043Q', 'Acetic acid, diphenyl-, 2-(diethylamino)ethyl ester', '2-Diethylaminoethylester kyseliny difenyloctove', 'Benzeneacetic acid, .alpha.-phenyl-, 2-(diethylamino)ethyl ester', 'Diphenylacetic acid 2-(diethylamino)ethyl ester', 'Wegantyna [Polish]', 'Trazentyna [Polish]', 'Adipheninum', 'Adifenina', 'Benzeneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester, (9CI)', 'Adifenina [INN-Spanish]', 'Adipheninum [INN-Latin]', 'NSC129224', 'HSDB 3282', 'CAS-50-42-0', 'EINECS 200-599-0', 'UNII-YKG6OR043Q', 'BRN 1887268', 'Benzeneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester', 'Diphenylessigsaeure-beta-diethylaminoethylester', 'Acetic acid, diphenyl-, 2-(diethylamino)ester', '2-Diethylaminoethylester kyseliny difenyloctove [Czech]', '2-diethylaminoethyl 2,2-diphenylacetate', 'Ester dwuetyloaminoetylowy kwasu dwufenylooctowego [Polish]', 'Spectrum_001316', 'ADIPHENINE [MI]', 'Prestwick0_000075', 'Prestwick1_000075', 'Prestwick2_000075', 'Prestwick3_000075', 'Spectrum2_001517', 'Spectrum3_000954', 'Spectrum4_001067', 'Spectrum5_001260', 'ADIPHENINE [HSDB]', 'ADIPHENINE [MART.]', 'ADIPHENINE [WHO-DD]', 'Ester dwuetyloaminoetylowy kwasu dwufenylooctowego', 'BSPBio_000289', 'CBDivE_011564', 'CBDivE_014652', 'Diphenylacetyldiethylaminoethyl', 'KBioGR_001394', 'KBioSS_001796', '4-09-00-02497 (Beilstein Handbook Reference)', 'DivK1c_000221', 'SCHEMBL248213', 'SPBio_001593', 'SPBio_002210', 'Adiphenine chloride (Salt/Mix)', 'BPBio1_000319', 'CHEMBL353846', 'DTXSID0022561', 'CHEBI:94680', 'KBio1_000221', 'KBio2_001796', 'KBio2_004364', 'KBio2_006932', 'KBio3_002048', 'JGOAIQNSOGZNBX-UHFFFAOYSA-N', 'NINDS_000221', 'Benzeneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester,', 'BDBM50395519', 'AKOS003656896', 'Diphenylacetate du diethylamino-ethanol', 'IDI1_000221', 'NCGC00016221-01', 'NCGC00016221-02', 'NCGC00016221-03', 'NCGC00016221-04', 'SBI-0051763.P002', 'AB00053636', 'NS00006612', 'AB00053636_13', 'AB00053636_14', 'Ethanol, 2-(diethylamino)-, 2,2-diphenylacetate', '2,2-diphenylacetic acid 2-(diethylamino)ethyl ester', 'Q4057596', 'BRD-K60907894-003-04-5', 'BRD-K60907894-003-14-4', 'BENZENEACETIC ACID, .ALPHA.-PHENYL-2-(DIETHYLAMINO)ETHYL ESTER', 'STK178819', '2-Diethylaminoethyl-2,2-di(phenyl)acetate', '50-42-0', 'Adiphenine (hydrochloride)', 'Adiphenine hydrochloride', 'ADIPHENINE HCL', 'Patrovina', 'Spasnil', 'Sentiv', 'Trasentin hydrochloride', 'Adiphenine chloride', 'Adiphen hydrochloride', 'Difacil hydrochloride', 'Adifenin hydrochloride', 'Diphacil hydrochloride', 'Trasentine hydrochloride', 'Transentine hydrochloride', 'Adiphenine hydrochloride [USAN]', '2-(Diethylamino)ethyl diphenylacetate hydrochloride', 'Diphenylacetic acid 2-(diethylamino)ethyl ester hydrochloride', 'Diphenylacetyldiethylaminoethyl hydrochloride', '2-(diethylamino)ethyl 2,2-diphenylacetate hydrochloride', 'NSC-129224', '42B4PDY0AV', 'MLS000028404', 'DTXSID0045880', 'ACETIC ACID, DIPHENYL-, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE', 'Diphenylacetate du diethylamino-ethanol chlorhydrate', 'NCGC00094995-01', 'SMR000058354', 'Vegantin', 'Adipheninium chloratum', '2-(diethylamino)ethyl 2,2-diphenylacetate;hydrochloride', 'Adiphenine hydrochloride (USAN)', 'DTXCID8025880', 'Spasmolytin hydrochloride', 'Benzeneacetic acid, .alpha.-phenyl-2-(diethylamino)ethyl ester hydrochloride', 'EINECS 200-036-9', 'UNII-42B4PDY0AV', 'NSC 129224', 'SR-01000000075', 'Prestwick_7', 'Diphenylacetate du diethylamino-ethanol chlorhydrate [French]', 'Opera_ID_604', 'Ethanol, 2-(diethylamino)-, 2,2-diphenylacetate, hydrochloride', 'Trasentine, hydrochloride', 'Benzeneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride', 'REGID_for_CID_5763', 'SCHEMBL33478', 'MLS001076478', 'MLS002222150', 'SPECTRUM1503073', 'Adiphenine Hydrochloride, 98%', 'CHEMBL555654', 'HY-B0379A', 'HMS1568O11', 'HMS1922C11', 'Pharmakon1600-01503073', 'WLN: 2N2&2OVYR&R &GH', 'BCP22622', 'Tox21_111379', 'AC-013', 'ADIPHENINE HYDROCHLORIDE [MI]', 'CCG-39173', 'MFCD00050508', 'NSC758234', 's2082', 'AKOS015900392', 'Benzeneacetic acid, alpha-phenyl-2-(diethylamino)ethyl ester hydrochloride', 'Tox21_111379_1', 'NSC-758234', 'ADIPHENINE HYDROCHLORIDE [MART.]', 'ADIPHENINE HYDROCHLORIDE [WHO-DD]', 'NCGC00016221-06', 'NCGC00094995-02', 'NCGC00094995-03', 'AS-15686', 'Adiphenine hydrochloride, analytical standard', 'Ethanol, 2,2-diphenylacetate, hydrochloride', 'FT-0657379', 'SW196325-3', 'D02772', 'D88523', '2-Diethylaminoethyl diphenylacetate hydrochloride', 'A828115', 'SR-01000000075-4', 'Q27258524', '2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride', '2-(diethylamino)ethyl 2,2-diphenylethanoate hydrochloride', 'Adiphenine HCl; NSC 129224; NSC-129224; NSC129224', '2,2-diphenylacetic acid 2-(diethylamino)ethyl ester hydrochloride', 'Benzeneacetic acid, a-phenyl-, 2-(diethylamino)ethyl ester,hydrochloride', 'adiphenine', 'Adiphenine (hydrochloride)', '50-42-0']	311.188529	3.5940800000000026	positive	mcebio	pluskal_mce_1D1_B2_id
HMABYWSNWIZPAG-UHFFFAOYSA-N	HMABYWSNWIZPAG	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	RUCAPARIB	['RUCAPARIB', '283173-50-2', 'AG-14447', 'Rucaparib free base', 'UNII-8237F3U7EH', '8237F3U7EH', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino(5,4,3-cd)indol-6-one', '8-FLUORO-2-(4-((METHYLAMINO)METHYL)PHENYL)-4,5-DIHYDRO-1H-AZEPINO[5,4,3-CD]INDOL-6(3H)-ONE', 'CHEBI:134689', 'DTXSID10182563', '283173-50-2 (free base)', '6H-Azepino(5,4,3-cd)indol-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo(4,3,2-ef)(2)benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-', '8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON', '8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one', '8-fluoro-2-(4-methylaminomethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one', 'Rucaparib [INN]', '8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one', 'Kinome_3180', 'Rucaparib [USAN:INN]', 'PF 01367338', 'rucaparibum', 'RPB', 'RUCAPARIB [MI]', 'Rucaparib (USAN/INN)', 'RUCAPARIB [USAN]', 'RUCAPARIB [WHO-DD]', 'Rucaparib(AG-014447)', 'SCHEMBL844585', 'GTPL7736', 'CHEMBL1173055', 'CHEBI:94311', 'DTXCID50105054', 'L01XX55', 'HMABYWSNWIZPAG-UHFFFAOYSA-N', 'BCP07633', 'EX-A2700', 'BDBM50446130', 'HY-10617A', 'MFCD11977252', 'NSC756644', 's4948', 'AKOS015898427', 'AG14447', 'DB12332', 'NSC-756644', 'SB16538', 'NCGC00263173-01', 'NCGC00263173-03', 'NCGC00263173-09', 'NCGC00263173-13', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one', 'AC-24390', 'AS-74779', 'SY047482', 'FT-0696622', 'NS00068175', 'C74459', 'D10079', 'Rucaparib; AG 014699; PF-01367338', 'A856084', 'Q7376558', 'BRD-K88560311-011-01-4', '8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-4,5-dihydroazepino[5,4,3-cd]indol-6(3H)-one', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13]trideca-1,4,6,8(13)-tetraen-9-one', '6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0?,(1)(3)]trideca-1,4,6,8(13)-tetraen-9-one', '8-fluoro-5-(4-((methylamino)methyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one', 'Rubraca', 'Rucaparib (free base)', 'C19H18FN3O', 'A14182', '6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]', '459868-92-9', 'Rucaparib (phosphate)', 'Rucaparib phosphate', 'AG-014699', 'PF-01367338', 'AG014699', 'AG 014699', 'AG-14699', 'Rucaparib (AG-014699,PF-01367338)', 'AG-014447', 'Rucaparib phosphate [USAN]', '459868-92-9 (phosphate)', 'PF01367338', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one phosphate', 'H3M9955244', 'Rucaparib phosphate (USAN)', '8-fluoro-2-(4-methylaminomethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one phosphate', '8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one Phosphate', 'PF01367338 phosphate', 'UNII-H3M9955244', 'AG 014699 phosphate', 'AG-014699 phosphate', 'MLS006011099', 'PF-01367338 phosphate', 'SCHEMBL844872', 'AG-014699 - Rucaparib', 'Rucaparib (AG-014699,PF-01367338) phosphate', 'CHEMBL2105733', 'AG-014447 (as free base)', 'EX-A018', 'HMS3426E05', 'HMS3654A21', 'AMY40248', 'BCP01731', 'Rucaparib (AG-014699) phosphate', 'MFCD17010269', 'RUCAPARIB PHOSPHATE [WHO-DD]', 's1098', 'AKOS025147025', 'CCG-264819', 'SB16539', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid', 'AS-16892', 'HY-10617', 'SMR004702887', 'RUCAPARIB PHOSPHATE (AG-014699)', 'FT-0661440', 'SW219544-1', 'AG-014699,PF-01367338, Rucaparib', 'EC-000.2323', 'D10157', 'Rucaparib (AG-014699;PF-01367338)', 'J-690301', 'Rucaparib phosphate (AG-14699  PF-01367338)', 'Q27279598', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid', '6H-AZEPINO(5,4,3-CD)INDOL-6-ONE, 8-FLUORO-1,3,4,5-TETRAHYDRO-2-(4((METHYLAMINO)METHYL)PHENYL)-, PHOSPHATE (1:1)', '6H-PYRROLO(4,3,2-EF)(2)BENZAZEPIN-6-ONE, 8-FLUORO-1,3,4,5-TETRAHYDRO-2-(4-((METHYLAMINO)METHYL)PHENYL)-, PHOSPHATE (1:1)', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-onephosphate', '8-Fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one phosphate (1:1)', 'AG-014699 phosphate; PF-01367338 phosphate', 'RUCAPARIB', 'Rucaparib (phosphate)', '459868-92-9']	323.14339	2.00673	negative	mcebio	pluskal_mce_1D1_B2_id
YTBNTDMBGXAOCG-UHFFFAOYSA-N	YTBNTDMBGXAOCG	CCOC(=O)c1c(C)n(C)c2c1cc(O)cc2	CCOC(=O)c1c(C)n(C)c2c1cc(O)cc2	Mecarbinate	['Mecarbinate', '15574-49-9', 'Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate', 'Dimecarbine', 'Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate', 'Dimecarbin', 'Ethyl 1,2-dimethyl-5-hydroxyindole-3-carboxylate', 'Mecarbinate [INN]', '1H-Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl ester', 'Mecarbine', 'ETHYL 1,2-DIMETHYL-5-HYDROXYINDOLE-2-CARBOXYLATE', 'MFCD00451373', '5-Hydroxy-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl ester', 'Z927X3UJ2W', 'DTXSID9046289', 'Dimecarbin;Dimecarbine;Dimekarbin', 'NCGC00160670-01', 'Dimekarbin', 'DTXCID7026289', 'Mecarbinato', 'Mecarbinatum', 'Mecarbinatum [INN-Latin]', 'Mecarbinato [INN-Spanish]', 'SMR001530137', 'CAS-15574-49-9', 'BA 2676', 'BRN 0193275', 'UNII-Z927X3UJ2W', '1,2-Dimethyl-5-hydroxyindole-2-Carboxylate Ethyl', '5-Hydroxy-1,2-dimethylindol-3-carbonsaeureethylester', '1,2-Dimethyl-3-carbethoxy- 5-hydroxyindole', 'Oprea1_078760', 'Oprea1_434116', 'CBDivE_000227', '1,2-Dimethyl-5-hydroxyindole-3-Carboxylate Ethyl', '4-22-00-02229 (Beilstein Handbook Reference)', 'ethyl 5-hydroxy-1,2-dimethyl-indole-3-carboxylate', 'MLS004754495', 'MLS006011807', 'F0265-0602', 'SCHEMBL2109102', 'CHEMBL1881106', 'AMY8970', 'YTBNTDMBGXAOCG-UHFFFAOYSA-N', 'HMS1608H05', 'HMS3655F17', 'BCP26910', 'HY-B0376', 'Tox21_111974', 's2074', 'AKOS000271193', 'Tox21_111974_1', 'AC-1621', 'CCG-104192', 'RS-0114', 'NCGC00160670-03', 'NCGC00160670-04', 'SY016493', 'BB 0216474', 'FT-0637248', 'M2407', 'NS00025060', 'SW219644-1', 'EN300-15240', 'A15262', 'AB01566886_01', 'AE-641/02016046', 'J-521681', 'BRD-K28405228-001-01-8', 'Q27295159', 'Z57178280', 'Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate #', 'F1920-0014', '5-Hydroxy-1,2-dimethylindole-3-carboxylic Acid Ethyl Ester', 'methyl 3-ethyl-5-hydroxy-1-methyl-1H-indole-2-carboxylate', 'EC-000.1448', 'ACT06257', 'ALBB-016100', 'BBL018879', 'STK140169', 'DB-010834', 'Dimecarbin; Dimecarbine; Dimekarbin', 'Mecarbinate', 'Mecarbinate', '15574-49-9']	233.105193	1.3687699999999998	positive	mcebio	pluskal_mce_1D1_B2_id
NWIUTZDMDHAVTP-UHFFFAOYSA-N	NWIUTZDMDHAVTP	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	betaxolol	['betaxolol', '63659-18-7', 'Betaxololum', 'Betoptic', 'Kerlone', 'Betaxololum [INN-Latin]', 'Betaxolol S', 'SL 75212', 'UNII-O0ZR1R6RZ2', 'O0ZR1R6RZ2', 'Betaxolol (INN)', '1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol', 'CHEBI:3082', 'DTXSID2022674', 'ALO-140102 FREE BASE', 'SL-7521210 FREE BASE', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-', 'DTXCID102674', 'KERLEDEX', 'NCGC00015159-06', 'BETAXOLOL [INN]', 'Betaxololum (INN-Latin)', '1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', 'Betaxolol [INN:BAN]', 'SL-75212-10', 'Dextrobetaxolol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol', '1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol', 'Betaxolol (TN)', 'CAS-63659-18-7', '(R)-Betaxolol; (+)-Betaxolol', 'betaxololo', '1-(isopropylamino)-3-(p-(cyclopropylmethoxyethyl)phenoxy)-2-propanol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(propan-2-ylamino)propan-2-ol', '2-Propanol, 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-', 'Betaxolol (Betoptic)', 'BETAXOLOL [MI]', 'Prestwick0_000382', 'Prestwick1_000382', 'Prestwick2_000382', 'Prestwick3_000382', 'BETAXOLOL [VANDF]', 'CHEMBL423', 'BETAXOLOL [WHO-DD]', 'Lopac0_000193', 'SCHEMBL23530', 'BSPBio_000563', 'GTPL549', '108008-51-1', 'SPBio_002484', 'BPBio1_000621', 'C07AB05', 'S01ED02', 'HMS2089I07', 'HMS3655P17', 'HMS3884L05', 'HY-B0381', 'Tox21_110091', 'BDBM50405521', 's2091', '(R)-1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol', 'AKOS015841671', 'Tox21_110091_1', 'AC-1115', 'CCG-204288', 'DB00195', 'SDCCGSBI-0050181.P002', '1-[(4-{2-[(cyclopropylmethyl)oxy]ethyl}phenyl)oxy]-3-[(1-methylethyl)amino]propan-2-ol', 'MRF-0000336', 'NCGC00015159-04', 'NCGC00015159-05', 'NCGC00015159-08', 'NCGC00015159-09', 'NCGC00015159-11', 'NCGC00015159-13', 'NCGC00015159-14', 'NCGC00015159-23', 'NCGC00024863-03', 'NCGC00024863-04', 'AS-14125', 'Cobalt,[(1,2,5,6-h)-1,5-cyclooctadiene][(1,2,3,4,5-h)-1-(trifluoroacetyl)-2,4-cyclopentadien-1-yl]-', 'FT-0773524', 'NS00006058', 'SW196917-5', 'C06849', 'C75987', 'D07526', 'A834454', 'EN300-18552812', 'L000125', 'Q794162', 'Q-200713', 'BRD-A02759312-003-03-9', 'BRD-A02759312-003-11-2', '(+/-)-1-(Isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', '(.+/-.)-1-[p-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)-2-propanol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-propanol', '1-(4-[2-(Cyclopropylmethoxy)ethyl]phenoxy)-3-(isopropylamino)-2-propanol #', '1-[4-(2-(Cyclopropylmethyloxy)ethyl]-phenoxy]-3-[(1-methylethyl)amino]-2-propanol', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol;Betaxolol', '1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol', '63659-19-8', 'Betaxolol (hydrochloride)', 'Betaxolol hydrochloride', 'Betaxolol HCL', 'Betoptima', 'Lokren', 'alo 1401-02', 'SL75212', 'Betaxolol hydrochloride (Betoptic)', 'NSC-760048', 'ALO-1401-02', 'Betoptic S', 'MLS000863279', '6X97D2XT0O', 'Kerlon', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride', 'ALO-140102', 'SMR000058420', 'SL-7521210', 'SL 75.212-10', 'SL-75.212-10', '1-(Isopropylamino)-3-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)propan-2-ol hydrochloride', 'Betaxolo Hydrochloride', '1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-isopropylamino-2-propanol hydrochloride', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-, hydrochloride, (+-)-', 'CHEBI:643228', 'Chemical Name: 1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-isopropylamino-2-propanol hydrochloride', 'Betaxolol hydrochloride [USAN]', 'SR-01000000108', 'EINECS 264-384-3', 'Dextrobetaxolol (Hydrochloride)', 'MFCD00242959', 'UNII-6X97D2XT0O', 'Kerlong', 'SL-75212', 'LevobetaxololHCL', 'SL 75 212-10', 'Betoptic (TN)', 'Prestwick_779', 'Kerlone (TN)', 'Betaxolol hydrochloride [USAN:USP:JAN]', 'CPD000058420', 'Opera_ID_878', '(+-)-1-(p-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)-2-propanol hydrochloride', '1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-isopropylaminopropan-2-ol hydrochloride', 'CHEMBL1691', 'SCHEMBL42794', 'MLS000028464', 'MLS000758269', 'MLS001148209', 'MLS001424199', 'MLS002222261', 'Betaxolol hydrochloride- Bio-X', 'SL 75212 HCl', 'Betaxolol for peak identification', 'HY-B0381A', 'DTXSID30979876', 'MCI-144', 'HMS1569M05', 'Pharmakon1600-01505512', '(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride', 'BCP02967', 'BETAXOLOL HYDROCHLORIDE [MI]', 'Tox21_500193', 'Betaxolol hydrochloride (JP17/USP)', 'BETAXOLOL HYDROCHLORIDE [JAN]', 'NSC760048', 'AKOS015843993', 'AC-1412', 'BCP9000394', 'BETAXOLOL HYDROCHLORIDE [MART.]', 'BETAXOLOL HYDROCHLORIDE [VANDF]', 'CCG-101057', 'CCG-213473', 'LP00193', 'NC00307', 'NSC 760048', 'BETAXOLOL HYDROCHLORIDE [USP-RS]', 'BETAXOLOL HYDROCHLORIDE [WHO-DD]', 'Betaxolol hydrochloride, >98% (HPLC)', 'NCGC00093669-01', 'NCGC00093669-02', 'NCGC00260878-01', 'AS-18082', 'BB164245', 'BCP0726000249', 'B4474', 'BETAXOLOL HYDROCHLORIDE [ORANGE BOOK]', 'EU-0100193', 'FT-0645228', 'S1827', 'SW196917-4', 'BETAXOLOL HYDROCHLORIDE [EP MONOGRAPH]', 'B 5683', 'BETAXOLOL HYDROCHLORIDE [USP MONOGRAPH]', 'D00598', 'T71164', 'KERLEDEX COMPONENT BETAXOLOL HYDROCHLORIDE', 'A803574', 'BETAXOLOL HYDROCHLORIDE COMPONENT OF KERLEDEX', 'Q-200714', 'SR-01000000108-2', 'SR-01000000108-4', 'SR-01000000108-9', 'BETOPTIC PILO COMPONENT BETAXOLOL HYDROCHLORIDE', 'Q27105180', 'BETAXOLOL HYDROCHLORIDE COMPONENT OF BETOPTIC PILO', 'Betaxolol hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Betaxolol hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1-(isopropylamino)-3-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)propan-2-ol hcl', '1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydron;chloride', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-isopropylamino-2-propanolhydrochloride', 'Betaxolol for peak identification, European Pharmacopoeia (EP) Reference Standard', '(+/-)-1-(P-(2-(CYCLOPROPYLMETHOXY)ETHYL)PHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL HYDROCHLORIDE', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol hydrochloride;Levobetaxolol hydrochloride', '2-PROPANOL, 1-(4-(2-(CYCLOPROPYLMETHOXY)ETHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-, HYDROCHLORIDE, (+/-)-', '72424-72-7', 'betaxolol', 'Betaxolol (hydrochloride)', '63659-19-8']	307.214744	1.8762799999999995	positive	mcebio	pluskal_mce_1D1_B2_id
KHOITXIGCFIULA-UHFFFAOYSA-N	KHOITXIGCFIULA	CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1	CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1	bisacodyl	"['bisacodyl', '603-50-9', 'Dulcolax', 'Brocalax', 'Fenilaxan', 'Theralax', 'Bicol', 'Sk-bisacodyl', 'Durolax', 'Sanvacual', 'Dulcolan', 'Endokolat', 'Hillcolax', 'Stadalax', 'Eulaxan', 'Godalax', 'Ivilax', 'Laxadin', 'Laxans', 'Laxine', 'Laxorex', 'Neolax', 'Nigalax', 'Pyrilax', 'Telemin', 'Zetrax', 'Laxanin N', ""Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate (ester)"", 'Bisacodylum', 'Bisacodilo', 'LACO', 'Modane', 'Evac-Q-Tabs', 'LA96a', '(Pyridin-2-ylmethylene)bis(4,1-phenylene) diacetate', 'Feen-a-Mint Tablets', 'Correctol Tablets, Caplets', ""4,4'-(2-Pyridylmethylene)diphenol diacetate (ester)"", 'Bis(p-acetoxyphenyl)-2-pyridylmethane', 'Di-(p-acetoxyphenyl)-2-pyridylmethane', 'Di-(4-acetoxyphenyl)-2-pyridylmethane', 'NSC-755914', 'MLS000069729', 'DTXSID1022681', ""2-(4,4'-Diacetoxydiphenylmethyl)pyridine"", ""(4,4'-Diacetoxydiphenyl)(2-pyridyl)methane"", ""4,4'-(2-Pyridylmethylene)diphenol diacetate"", ""Phenol, 4,4'-(2-pyridylmethylene)di-, diacetate (ester)"", '10X0709Y6I', ""4,4'-Diacetoxydiphenylpyridyl-2-methane"", 'SMR000058226', 'MLS002701749', 'DTXCID202681', 'Ulcolax', '4-{[4-(acetyloxy)phenyl](pyridin-2-yl)methyl}phenyl acetate', 'HALFLYTELY COMPONENT BISACODYL', 'MFCD00038039', 'NSC614826', 'BISACODYL COMPONENT OF HALFLYTELY', ""4,4'-Diacetoxydiphenylpyrid-2-ylmethane"", 'NCGC00016522-05', 'NCGC00016522-10', 'Bisacodyl 100 microg/mL in Acetonitrile', 'CAS-603-50-9', 'Deficol', ""Phenol, 4,4'-(2-pyridinylmethylene)bis-, 1,1'-diacetate"", 'BISACODYL (MART.)', 'BISACODYL [MART.]', 'BISACODYL (USP-RS)', 'BISACODYL [USP-RS]', 'BISACODYL (EP MONOGRAPH)', 'BISACODYL [EP MONOGRAPH]', ""4,4'-(pyridin-2-ylmethylene)bis(4,1-phenylene) diacetate"", 'BISACODYL (USP MONOGRAPH)', 'BISACODYL [USP MONOGRAPH]', 'Broxalax', 'HalfLytely', 'Bisacodylum [INN-Latin]', 'Bisacodilo [INN-Spanish]', 'HSDB 3016', '(pyridin-2-ylmethylene)di-4,1-phenylene diacetate', 'SR-01000000233', 'EINECS 210-044-4', 'bisacodil', 'BRN 0323727', 'Bisacodyle', 'Bisacody', 'LaxativeGentle', 'Conlax', 'Horton', 'LaxativeWomen', 'BIisacodyl', 'Womans Laxative', 'Womens Laxative', 'CCRIS 8864', 'Publix Women', '[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate', 'Bisacodyl 5mg', 'C-lax Laxative', 'UNII-10X0709Y6I', 'Dulcolax Laxative', 'Bisacodyl [USP:INN:BAN:JAN]', 'Bisacodyl 5 mg', 'The Magic Bullet', 'Bisacodyl Laxative', 'OneLAX', 'Bisacodyl,(S)', 'Laxative for Women', 'Dulcolax (TN)', 'Prestwick_780', 'Cvs Gentle Laxative', 'Publix WomenLaxative', 'Unit Dose Bisacodyl', 'Bisacodyl Suppository', 'Stratuscare Bisacodyl', 'BISCODYL', 'Carters Little Pills', 'HEB Gentle Laxative', 'P Lax Dr', 'Y Lax Dr', 'BisacodyEnteric Coated', 'Extra Gentle Laxative', 'LaxativeEnteric Coated', 'Rugby Gentle Laxative', 'Leader Gentle Laxative', 'Leader Womens Laxative', 'Meijer Gentle Laxative', 'Womens Gentle Laxative', 'BisacodylEnteric Coated', 'Avedana Gentle Laxative', 'Spectrum_000086', 'PublixStimulant Laxative', 'BISACODYL ENTERIC', 'HalfLytely (Salt/Mix)', 'TopCare Gentle Laxative', 'BET-R-PREP Bisacodyl', 'BISACODYL [INN]', 'BISACODYL [JAN]', 'Opera_ID_884', 'BISACODYL [MI]', 'BISACODYL [HSDB]', 'Gentle Laxative Bisacodyl', 'Gentle Overnight Laxative', 'Prestwick0_000419', 'Prestwick1_000419', 'Prestwick2_000419', 'Prestwick3_000419', 'Simpex Bisacodyl Laxative', 'Spectrum2_000149', 'Spectrum3_000318', 'Spectrum4_000256', 'Spectrum5_000898', 'Walgreens Gentle Laxative', 'BISACODYL [VANDF]', 'up and up gentle laxative', 'BisacodylStimulant Laxative', 'Dulcolax Simulant Laxative', 'HealthMart Gentle Laxative', ""4,4'-(2-pyridylmethylene)bisphenol diacetate"", 'CHEMBL942', 'Dulcolax Stimulant Laxative', 'NCIChal_000004', 'NCIMech_000456', 'BISACODYL [WHO-DD]', 'cid_2391', 'REGID_for_CID_2391', 'SCHEMBL21044', 'BSPBio_000378', 'BSPBio_001916', 'KBioGR_000692', 'KBioSS_000506', 'DivK1c_000347', 'Rite Aid fast relief laxative', 'SPECTRUM1500147', 'Best Choice Bisacodyl Laxative', 'Dollar General Gentle Laxative', 'SPBio_000258', 'SPBio_002317', 'Bisacodyl (JP17/USP/INN)', 'BPBio1_000416', 'CHEBI:3125', 'BISACODYL [ORANGE BOOK]', 'Bisacodyl for system suitability', 'Bisacodyl LaxativeEnteric Coated', 'Carters Little PillsSodium-Free', 'Dulcolax Pink Stimulant Laxative', 'Medique Medi-lax Enteric Coated', 'Premier Value Bisacodyl Laxative', 'BDBM61400', 'Bisacodyl for peak identification', 'Gentle LaxativeStimulant Laxative', 'HMS501B09', 'KBio1_000347', 'KBio2_000506', 'KBio2_003074', 'KBio2_005642', 'KBio3_001416', 'A06AB02', 'A06AG02', 'Discount Drugmart Gentle Laxative', 'Enteric Coated Stimulant Laxative', 'Stimulant Laxative Enteric Coated', 'Foster and Thrive Gentle Laxative', 'NINDS_000347', 'HMS1569C20', 'HMS1920G21', 'HMS2090K15', 'HMS2091O03', 'HMS2096C20', 'HMS2235I11', 'HMS3373L17', 'HMS3652E04', 'HMS3713C20', 'Pharmakon1600-01500147', 'BCP18567', 'HY-B0557', 'The Medicine Shoppe Gentle Laxative', 'Tox21_110472', 'Tox21_200338', 'CCG-35661', 'CCG-36442', 'NSC755914', 's4047', 'WOMENS LAXATIVE ENTERIC COATED', 'AKOS001599884', 'Good Neighbor Pharmacy Gentle Laxative', 'Tox21_110472_1', 'BISAC-10 Bisacodyl Stimulant Laxative', 'DB09020', 'NSC 755914', 'NSC-614826', 'IDI1_000347', 'Bisacodyl, active ingredient of Viraplex', 'DELAYED RELEASE LAXATIVE BISACODYL', 'NCGC00016522-01', 'NCGC00016522-02', 'NCGC00016522-03', 'NCGC00016522-04', 'NCGC00016522-06', 'NCGC00016522-07', 'NCGC00016522-08', 'NCGC00016522-09', 'NCGC00016522-11', 'NCGC00016522-12', 'NCGC00023260-03', 'NCGC00023260-04', 'NCGC00023260-05', 'NCGC00023260-06', 'NCGC00257892-01', 'AC-24284', 'AS-15820', 'NCI60_004954', 'SBI-0051297.P003', 'AB00051928', 'B5066', 'FT-0603486', 'NS00006175', 'SW196918-3', 'D00245', 'D81813', 'AB00051928-17', 'AB00051928_18', 'AB00051928_19', 'Bisacodyl, analytical standard, for drug analysis', 'EN300-7405275', 'A832704', ""Phenol, 4,4'-(2-pyridylmethylene)di-, diacetate"", 'Q417874', ""4,4'-(Pyridin-2-ylmethylene)bis(phenyl  acetate)"", 'Q-200726', 'Q-200727', 'SR-01000000233-2', 'SR-01000000233-3', 'BRD-K39987650-001-05-0', 'BRD-K39987650-001-15-9', ""Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate"", ""Phenol,4'-(2-pyridinylmethylene)bis-, diacetate (ester)"", ""phenol,4,4'-(2-pyridinylmethylene)bis-,1,1'-diacetate"", 'Bisacodyl, European Pharmacopoeia (EP) Reference Standard', '4-[[4-(Acetyloxy)phenyl](2-pyridinyl)methyl]phenyl acetate #', 'Bisacodyl, United States Pharmacopeia (USP) Reference Standard', '[4-[(4-acetoxyphenyl)-(2-pyridyl)methyl]phenyl] acetate;Bisacodyl', 'Bisacodyl for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Bisacodyl for system suitability, European Pharmacopoeia (EP) Reference Standard', 'STK293202', '4,4-(2-Pyridylmethylene)diphenol diacetate', 'A14914', '(pyridin-2-ylmethanediyl)dibenzene-4,1-diyl diacetate', '4-[[4-(acetyloxy)phenyl](2-pyridyl)methyl]phenyl acetate', 'bisacodyl', 'Bisacodyl', '603-50-9']"	361.131408	3.0234500000000013	positive	mcebio	pluskal_mce_1D1_B2_id
NHDHVHZZCFYRSB-UHFFFAOYSA-N	NHDHVHZZCFYRSB	CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1	CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1	Pyriproxyfen	['Pyriproxyfen', '95737-68-1', 'Pyriproxifen', 'juvinal', '2-[1-Methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine', '2-((1-(4-Phenoxyphenoxy)propan-2-yl)oxy)pyridine', 'Admiral', 'Distance', 'Nemesis', 'Sumilarv', 'Esteem', 'Knack', 'Nylar', 'Lano Tape', 'Archer IGR', 'NyGuard IGR', 'Pluto MC', '4-Phenoxyphenyl (RS)-2-(2-pyridyloxy)propyl ether', '2-(1-Methyl-2-(4-phenoxyphenoxy)ethoxy)pyridine', 'S-31183', 'Pyridine, 2-(1-methyl-2-(4-phenoxyphenoxy)ethoxy)-', '2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine', '2-{[1-(4-phenoxyphenoxy)propan-2-yl]oxy}pyridine', 'Pyridine, 2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]-', '3Q9VOR705O', 'DTXSID1032640', 'CHEBI:39260', 'Pyriproxyfen [ISO:BSI]', 'Distance IGR', 'Pyriproxyfen [ISO]', 'Tiger 10EC', 'HSDB 7053', '2-(1-(4-phenoxyphenoxy)propan-2-yloxy)pyridine', 'OMS 3019', 'S 31183', 'UNII-3Q9VOR705O', 'S 9138', 'S31183', 'BCP 8702', 'CYCLIO', 'JUVENTOX', 'SEIZE', 'PYRIPROXYFEN [MI]', 'PYRIPROXYFEN [JAN]', 'EC 429-800-1', 'Cyclio [veterinary] (TN)', 'SCHEMBL26721', 'PYRIPROXYFEN [MART.]', '(+/-)-PYRIPROXYFEN', '2-[1-Methyl-2-(4-phenoxy-phenoxy)-ethoxy]-pyridine', 'CHEMBL1883234', 'DTXCID9012640', 'PYRIPROXYFEN, (+/-)-', 'BCP-8702', 'BCP19779', 'HY-B2031', 'OMS-3019', 'Tox21_300716', 's5798', 'SK-591', 'AKOS015841821', 'CS-5218', 'KS-5363', 'VECTRA 3D COMPONENT PYRIPROXYFEN', 'NCGC00163945-01', 'NCGC00163945-02', 'NCGC00163945-03', 'NCGC00163945-04', 'NCGC00164462-01', 'NCGC00254622-01', 'PYRIPROXYFEN [EMA EPAR VETERINARY]', 'Pyriproxyfen 10 microg/mL in Cyclohexane', 'VECTRA FELIS COMPONENT PYRIPROXYFEN', 'Pyriproxyfen 10 microg/mL in Acetonitrile', 'PYRIPROXYFEN COMPONENT OF VECTRA 3D', 'CAS-95737-68-1', 'Pyriproxyfen 100 microg/mL in Acetonitrile', 'FT-0630990', 'NS00009439', 'P2612', 'PYRIPROXYFEN COMPONENT OF VECTRA FELIS', 'C18605', 'D08455', 'S-9318', 'EN300-7359616', 'Pyriproxifen, PESTANAL(R), analytical standard', 'A845449', 'Q413089', 'S-71639', '2-[ 1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine', '2-[1 -methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine', '2-[1-methyl- 2-(4-phenoxyphenoxy)ethoxy]pyridine', '2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy] pyridine', '2-[1-Methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine #', 'Pyriproxifen, certified reference material, TraceCERT(R)', 'Z3182789033', 'Pyriproxyfen', 'Pyriproxyfen', '95737-68-1']	321.136493	2.870560000000001	positive	mcebio	pluskal_mce_1D1_B2_id
FAXGPCHRFPCXOO-LXTPJMTPSA-N	FAXGPCHRFPCXOO	CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C	CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C	Pepstatin A	['Pepstatin A', 'pepstatin', '26305-03-3', 'Pepstatine', 'Ahpatinin C', 'Pepstatinum', 'Pepstatina', 'Pepsin inhibitor S 735A', 'Procidin S 735A', 'Pepstatin (nonspecific)', 'Pepstatin (VAN)', 'CCRIS 3603', '39324-30-6', 'Iva-Val-Val-Sta-Ala-Sta-OH', 'MLS002222329', 'CHEMBL296588', 'V6Y2T27Q1U', '(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid', 'DTXSID7046095', 'NSC-272671', 'NCGC00161670-06', '(6S,9S,12S,13S,17S,20S,21S)-13,21-dihydroxy-12,20-diisobutyl-6,9-diisopropyl-2,17-dimethyl-4,7,10,15,18-pentaoxo-5,8,11,16,19-pentaazatricosan-23-oic acid', '3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-6-methylheptanoic acid', 'DTXCID5026095', '(3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-6-methylheptanoic acid', 'N-[(3-Methyl-1-oxobutyl)-L-valyl-L-valyl-4-amino-3-hydroxy-6-methylheptanoyl-L-alanyl]-4-amino-3-hydroxy-6-methylheptanoic acid', 'SMR000059191', 'C34H63N5O9', 'Pepstatin [USAN:INN]', 'Pepstatine [INN-French]', 'Pepstatinum [INN-Latin]', 'Pepstatina [INN-Spanish]', 'UNII-V6Y2T27Q1U', 'MFCD00060740', '1lyb', '1sme', '6apr', 'N-(3-Methyl-1-oxobutyl)-L-valyl-L-valyl-4-amino-3-hydroxy-6-methylheptanoyl-L-alanyl-4-amino-3-hydroxy-6-methylheptanoic acid', 'EINECS 247-600-0', 'CAS-26305-03-3', 'NSC 272671', 'BRN 2201362', '4er2', 'PEPSTATIN [INN]', 'PEPSTATIN [MI]', 'Pepstatin (USAN/INN)', 'PEPSTATIN [USAN]', 'Prestwick3_000405', 'Iva-Val-Val-Sta-Ala-Sta', 'UPCMLD-DP141', 'PEPSTATIN [WHO-DD]', 'SCHEMBL50324', 'BDBM912', 'BSPBio_000330', 'BSPBio_001000', 'KBioGR_000340', 'KBioSS_000340', 'MLS000069747', 'MLS002207302', 'MLS006010748', 'BPBio1_000364', 'CHEBI:7989', 'SCHEMBL19469525', 'UPCMLD-DP141:001', 'UPCMLD-DP141:002', 'KBio2_000340', 'KBio2_002908', 'KBio2_005476', 'KBio3_000679', 'KBio3_000680', 'Bio1_000404', 'Bio1_000893', 'Bio1_001382', 'Bio2_000340', 'Bio2_000820', 'HMS1362B21', 'HMS1792B21', 'HMS1990B21', 'HMS2096A12', 'HMS2233I07', 'HMS3403B21', 'HMS3713A12', 'BCP15859', 'EX-A4027', 'HY-P0018', 'Pepstatin, from Streptomyces species', 'Tox21_111747', 'HB3359', 's7381', 'Pepstatin A, >=100,000 U/mg', 'AKOS024456453', 'Tox21_111747_1', 'AC-8820', 'CCG-207852', 'CS-4202', 'IDI1_002095', 'NCGC00160128-02', 'NCGC00161670-01', 'NCGC00161670-02', 'NCGC00161670-03', 'NCGC00161670-04', 'BS-16753', 'Heptanoic acid, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-3-hydroxy-6-methyl-4-aminoheptanoyl-L-alanyl-(3S,4S)-3-hydroxy-6-methyl-4-amino-', 'L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]-', 'N-Isovaleryl-L-valyl-L-valyl-3-hydroxy-6-methyl-gamma-aminoheptanoyl-L-alanyl-3-hydroxy-6-methyl-gamma-aminoheptanoic acid', 'SMR001307268', 'Pepstatin A, microbial, >=75% (HPLC)', 'Pepstatin A, microbial, >=90% (HPLC)', 'AB00513830', 'Isovaleryl-L-val-L-val-statinyl-L-alastatine', 'NS00051237', 'C74361', 'D03818', 'Pepstatin A; Isovaleryl-Val-Val-Sta-Ala-Sta-OH', 'SR-01000721876', 'Q7166509', 'SR-01000721876-3', 'BRD-K13571841-001-03-7', '(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid', 'Isovaleryl-Val-Val-4-amino-3-hydroxy-6-methylheptanoyl-Ala-4-amino-3-hydroxy-6-methylheptanoic Acid', 'L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-((1S)-1-((1S)-2-carboxy-1-hydroxyethyl)-3-methylbutyl)-', 'L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-(4-((2-((1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl)amino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(R*(R*(R*)))))-', 'N-(3-methylbutanoyl)-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]amino}-1-oxopropan-2-yl]amino}-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide', 'Pepstatin (Trifluoroacetate)', 'Pepstatin Trifluoroacetate', 'HY-P0018A', 'MS-31472', 'CS-0021273', 'Pepstatin A (Trifluoroacetate)', 'Pepstatin A', 'Pepstatin (Trifluoroacetate)', None]	685.462579	1.467200000000006	both	mcebio	pluskal_mce_1D1_B3_id
YOSHYTLCDANDAN-UHFFFAOYSA-N	YOSHYTLCDANDAN	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	irbesartan	"['irbesartan', '138402-11-6', 'Avapro', 'Aprovel', 'Karvea', 'SR-47436', 'BMS-186295', 'Irbesartan BMS', 'Irbesartan Zentiva', 'Irbesartan-d3', 'SR 47436', 'Sarbevel', 'BMS 186295', 'Irbesartan teva', 'Irbesartan Krka', 'Irbesartan Winthrop', 'Irbesartan free base', 'NSC-758696', 'UNII-J0E2756Z7N', 'CHEBI:5959', 'DTXSID0023169', 'HSDB 8215', 'J0E2756Z7N', 'MFCD00864464', ""3-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one"", 'CHEMBL1513', '2-Butyl-3-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-1,3-diazaspiro(4.4)non-1-en-4-one', '2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one', ""2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", '8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7,9-diazaspiro[4.4]non-8-en-6-one', 'DTXCID903169', ""1,3-Diazaspiro(4.4)non-1-en-4-one, 2-butyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'AVALIDE COMPONENT IRBESARTAN', 'Irbesartan [USAN:USP:INN:BAN]', '138402-11-6 (free base)', 'COAPROVEL COMPONENT IRBESARTAN', 'IRBESARTAN COMPONENT OF AVALIDE', 'IFIRMACOMBI COMPONENT IRBESARTAN', 'NSC 758696', ""1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'IRBESARTAN COMPONENT OF COAPROVEL', 'IRBESARTAN COMPONENT OF KARVEZIDE', 'NCGC00095122-01', 'IRBESARTAN COMPONENT OF IFIRMACOMBI', '1185120-76-6', 'IRBESARTAN (MART.)', 'IRBESARTAN [MART.]', 'IRBESARTAN (USP-RS)', 'IRBESARTAN [USP-RS]', 'IRBESARTAN (EP IMPURITY)', 'IRBESARTAN [EP IMPURITY]', 'IRBESARTAN (EP MONOGRAPH)', 'IRBESARTAN (USP IMPURITY)', 'IRBESARTAN [EP MONOGRAPH]', 'IRBESARTAN [USP IMPURITY]', 'IRBESARTAN (USP MONOGRAPH)', 'IRBESARTAN [USP MONOGRAPH]', 'Irbetan', 'Irbesartan (USAN:USP:INN:BAN)', '[3H]irbesartan', ""3-((2'-(2H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one"", ""2-BUTYL-3-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-1,3-DIAZASPIRO[4.4]NON-1-EN-4-ONE"", ""2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", 'SMR000466306', 'Avapro (TN)', 'CAS-138402-11-6', 'irbesartanum', 'Irbesartan ,(S)', ""2-butyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1,3-diazaspiro(4.4)non-1-en-4-one"", ""2-butyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1,3-diazaspiro(4.4)non-1-en-4-one"", ""3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one"", ""Irbesartan; 2-Butyl-3-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one"", 'Irbesartan- Bio-X', 'Irbesartan (Avapro)', '1242281-36-2', ""2-(~2~H_9_)Butyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", 'Spectrum_001751', 'IRBESARTAN [MI]', 'IRBESARTAN [INN]', 'IRBESARTAN [JAN]', 'Spectrum2_001675', 'Spectrum3_000994', 'Spectrum4_001122', 'Spectrum5_001288', 'IRBESARTAN [USAN]', 'IRBESARTAN [VANDF]', 'SCHEMBL4246', 'IRBESARTAN [WHO-DD]', 'BSPBio_002687', 'GTPL589', 'KBioGR_001603', 'KBioSS_002231', 'MLS000759408', 'MLS001424099', 'BIDD:GT0347', 'IRBESARTAN [EMA EPAR]', 'SPECTRUM1504259', 'SPBio_001889', 'GTPL6908', 'Irbesartan (JP17/USP/INN)', 'IRBESARTAN [ORANGE BOOK]', 'KBio2_002231', 'KBio2_004799', 'KBio2_007367', 'KBio3_001907', 'C09CA04', 'BCPP000202', 'HMS1922J05', 'HMS2051L08', 'HMS2093E16', 'HMS2232F23', 'HMS3370B06', 'HMS3393L08', 'HMS3715L04', 'Pharmakon1600-01504259', 'BCP02004', 'HY-B0202', 'Tox21_111433', 'AC-537', 'BDBM50042235', 'CCG-39091', 'NSC758696', 'AKOS005576396', 'AKOS015895353', 'Irbesartan, >=98% (HPLC), powder', 'Tox21_111433_1', 'AB07472', 'AM90289', 'BCP9000792', 'CCG-101012', 'DB01029', 'KS-1151', 'NC00262', ""2-Butyl-3-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]1,3-diaza-spiro[4.4]non-1-en-4-one"", 'NCGC00095122-02', 'NCGC00095122-03', 'NCGC00095122-04', 'NCGC00095122-05', 'NCGC00095122-14', 'BI164582', 'SY051244', 'SBI-0206769.P001', 'FT-0601598', 'FT-0670413', 'I0859', 'NS00000387', 'S1507', 'SR-47436;BMS-186295', 'C07469', 'D00523', 'AB00639954-06', 'AB00639954_07', 'AB00639954_08', 'A807387', 'EN300-37158602', 'L000319', 'Q947266', 'SR-05000001997', 'Q-201249', 'SR-05000001997-1', 'BRD-K60038276-001-02-5', 'BRD-K60038276-001-03-3', 'IBERSARTAN/HYDROCHLOROTHIAZIDE COMPONENT IBERSARTAN', 'Irbesartan, European Pharmacopoeia (EP) Reference Standard', 'IBERSARTAN/HYDROCHLOROTHIAZIDE TEVA COMPONENT IBERSARTAN', 'Irbesartan, United States Pharmacopeia (USP) Reference Standard', 'IBERSARTAN COMPONENT OF IBERSARTAN/HYDROCHLOROTHIAZIDE TEVA', 'IBERSARTAN COMPONENT OF IBERSARTAN/HYDROCHLOROTHIAZIDE ZENTIVA', 'IBERSARTAN/HYDROCHLOROTHIAZIDE ZENTIVA COMPONENT IBERSARTAN', 'Irbesartan, Pharmaceutical Secondary Standard; Certified Reference Material', ""2-(n-butyl)-3-[[2'-(tetrazol-5-yl)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one"", '2-butyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-diazaspiro[4.4]non-1-en-4-one', ""2-Butyl-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1,3-diaza-spiro[4.4]non-1-en-4-one"", ""2-butyl-3-{[2''-(1H-tetrazol-5-yl)[1,1''-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", ""2-butyl-3-{[2''-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", ""2-butyl-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", ""3-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)-methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one"", '3-[[2 inverted exclamation mark -(1H-Tetrazol-5-yl)-[1,1 inverted exclamation mark -biphenyl]-4-yl]methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one', '8-butyl-7-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-7,9-diazaspiro[4.4]non-8-en-6-one', 'Irbesartan D4', '2-butyl-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one', 'STK645362', 'SR-47436; BMS-186295', 'irbesartan', 'Irbesartan', '138402-11-6']"	428.23246	3.962650000000002	both	mcebio	pluskal_mce_1D1_B3_id
XYWJNTOURDMTPI-UHFFFAOYSA-N	XYWJNTOURDMTPI	O=C(O)CCc1nc2ccccc2[nH]1	O=C(O)CCc1nc2ccccc2[nH]1	Procodazole	['Procodazole', '23249-97-0', '2-Benzimidazolepropionic acid', '3-(1H-Benzimidazol-2-yl)propanoic acid', 'Propazol', '1H-Benzimidazole-2-propanoic acid', 'Procodazol', 'Estimulocel', 'Procodazole [INN]', 'Propazole', '3-(1H-benzo[d]imidazol-2-yl)propanoic acid', '2-(2-Carboxyethyl)benzimidazole', 'NSC35790', 'NSC 35790', 'NSC-35790', '3-(1H-1,3-Benzodiazol-2-Yl)Propanoic Acid', '3-(1H-Benzoimidazol-2-yl)-propionic acid', 'SG5IU7FD3R', 'AL-1241', 'Propionic acid, 2-(2-benzimidazolyl)-', 'CHEMBL596009', 'DTXSID5045093', 'MFCD00041215', 'Propazol;2-Benzimidazolepropionic acid', 'NCGC00013414-03', 'DTXCID3025093', 'Procodazolum', 'Procodazol [INN-Spanish]', 'Procodazolum [INN-Latin]', 'CAS-23249-97-0', 'UNII-SG5IU7FD3R', 'beta-(2-Benzimidazole)propionic acid', 'beta-(2-Benzimidazolyl)propionic acid', 'BRN 0156920', '4BX', 'Estimulocel (Salt/Mix)', 'PROCODAZOLE [MI]', 'NCIStruc1_000049', 'NCIStruc2_000216', 'PROCODAZOLE [MART.]', 'Oprea1_461552', 'Oprea1_527552', 'PROCODAZOLE [WHO-DD]', '5-25-04-00311 (Beilstein Handbook Reference)', 'SCHEMBL349966', '2-benzimidazole propionic acid', '2-benzimidazole-propionic acid', 'IFLab1_003962', '1H-Benzimidazole-2-propanoicacid', 'CHEBI:134840', 'HMS1423E02', 'HMS3264A18', 'Pharmakon1600-01506175', '2-BENZIMIDAZOLEPROPIONICACID', 'HY-B1056', 'NCI35790', '2-Benzimidazolepropionic acid, 97%', '3-(2-Benzimidazolyl)propanoic Acid', 'Tox21_110025', 'BDBM50305668', 'CCG-36559', 'NCGC00013414', 'NSC760399', 's4408', 'AKOS000200796', 'Tox21_110025_1', 'CS-4578', 'NSC-760399', '.beta.-(2-Benzimidazole)propionic acid', 'Propionic acid, 3-(2-benzimidazolyl)-', '.beta.-(2-Benzimidazolyl)propionic acid', 'NCGC00013414-02', 'NCGC00013414-04', 'NCGC00096529-01', 'NCGC00096529-02', 'BP-13182', 'CS-10157', 'NCI60_003248', 'SY082617', 'TS-02680', '3-(1H-Benzimidazol-2-yl)propanoic acid #', '3-(1H-benzo[d]imidazol-2-yl)propanoicacid', 'Et2-N-4,5,6,7-4HBzthiophene carboxylate', 'BB 0219682', 'FT-0688794', 'NS00126799', 'SW219817-1', 'EN300-13260', 'E78041', 'AB00442573-04', 'AB00442573_05', 'AB00442573_06', 'SR-01000944283', 'J-640101', 'J-800103', 'SR-01000944283-1', 'BRD-K54824716-001-01-6', 'Q27289198', 'Z57115077', 'F0852-0156', 'ALBB-016689', 'BBL004542', 'STK387005', 'Propazol; 2-Benzimidazolepropionic acid', 'Procodazole', 'Procodazole', '23249-97-0']	190.074228	1.09697	both	mcebio	pluskal_mce_1D1_B3_id
FMTVWAGUJRUAKE-UHFFFAOYSA-N	FMTVWAGUJRUAKE	CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1	CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1	MS023	"['MS023', '1831110-54-3', '(2-aminoethyl)(methyl)({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)amine', '1,2-Ethanediamine, N1-methyl-N1-[[4-[4-(1-methylethoxy)phenyl]-1H-pyrrol-3-yl]methyl]-', 'N1-((4-(4-isopropoxyphenyl)-1H-pyrrol-3-yl)methyl)-N1-methylethane-1,2-diamine', ""N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine"", 'N-Methyl-N-({4-[4-(Propan-2-Yloxy)phenyl]-1h-Pyrrol-3-Yl}methyl)ethane-1,2-Diamine', 'MS023 (Compound 3)', 'GTPL8955', 'CHEMBL3901808', 'SCHEMBL22854461', 'BDBM178103', 'BCP17093', 'EX-A1023', 'MFCD29924734', 'MS-023', 's8112', 'AKOS030526675', 'CCG-267354', 'CS-5481', 'AC-33106', 'BS-15663', 'HY-19615', 'M9003', 'A921517', 'Q27087801', '5L6', 'N1-((4-(4-Isopropoxyphenyl)-1H-pyrrol-3-yl)methyl)-N1-methylethane-1,2-diamine dihydrochloride', 'MS023 dihydrochloride', 'DS-001743', 'B0084-470903', 'MS023', 'MS023', '1831110-54-3']"	287.199762	1.96226	positive	mcebio	pluskal_mce_1D1_B3_id
UURAUHCOJAIIRQ-QGLSALSOSA-N	UURAUHCOJAIIRQ	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	Tiamulin	['Tiamulin', '55297-95-5', 'Denagard', 'Thiamutilin', 'Tiamulina', 'Tiamuline', 'Tiamulinum', 'Tiavet P', 'SQ 14055', 'CHEBI:44137', 'Tiamulin pamoate', 'UNII-E38WZ4U54R', 'Denagard (TN)', 'E38WZ4U54R', 'DTXSID2046701', 'SQ-14055', 'HSDB 7026', 'Tiamuline [INN-French]', 'Tiamulinum [INN-Latin]', 'EINECS 259-580-0', 'Tiamulina [INN-Spanish]', 'BRN 2229396', 'DTXCID00819917', 'Tiamulin [USAN:USP:INN:BAN]', '14-Deoxy-14-((2-diethylaminoethyl-thio)-acetoxy)mutiline', 'SO 14055', 'Tiamuline (INN-French)', 'Tiamulinum (INN-Latin)', 'Tiamulina (INN-Spanish)', 'TIAMULIN (MART.)', 'TIAMULIN [MART.]', 'TIAMULIN (USP-RS)', 'TIAMULIN [USP-RS]', '((2-(Diethylamino)ethyl)thio)-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-', '((2-(Diethylamino)ethyl)thio)acetic acid 8-ester with (3aS,4R,5S,6S,8R,9R,9aR,10R)-octahydro-5,8-dihydroxy-4,6,9,10)-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate', 'TIAMULIN (USP MONOGRAPH)', 'TIAMULIN [USP MONOGRAPH]', 'Tiamulin (USAN:USP:INN:BAN)', 'tiamutin', 'Acetic acid, ((2-(diethylamino)ethyl)thio)-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester', 'Acetic acid, ((2-(diethylamino)ethyl)thio)-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-', 'MUL', 'Tiamulina [Italian]', 'AC1LCVRY', 'NCGC00167542-01', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta(8)annulen-8-yl ((2-(diethylamino)ethyl)sulfanyl)acetate', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate', '[[2-(Diethylamino)ethyl]thio]acetic acid 8-ester with (3aS,4R,5S,6S,8R,9R,9aR,10R)-octahydro-5,8-dihydroxy-4,6,9,10)-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one', 'Tiamulinum (Latin)', '2-(diethylaminoethyl)thioacetoxymutilin', 'Tiamulin (USP/INN)', 'TIAMULIN [HSDB]', 'TIAMULIN [USAN]', 'TIAMULIN [INN]', 'TIAMULIN [MI]', 'Denagard Soluble Antibiotic', 'TIAMULIN [GREEN BOOK]', 'CHEMBL1234521', 'SCHEMBL18232392', '(hydroxy-tetramethyl-oxo-vinyl-[?]yl) 2-(2-diethylaminoethylsulfanyl)acetate', 'HY-B2060', 'Tox21_112539', 'BDBM50569645', 'AKOS016010156', 'DB11468', '((2-(Diethylamino)ethyl)thio)acetic acid 8-ester with (3aS,4R,5S,6S,8R,9R,9aR,10R)-octahydro-5,8-dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one', 'CAS-55297-95-5', 'CS-0014153', 'NS00000009', 'D06127', 'Q7800111', '((2-(Diethylamino)Ethyl)Thio)-, 6-Ethenyldecahydro-5-Hydroxy-4,6,9,10-Tetramethyl-1-Oxo-3a,9-Propano-3aH-Cyclopentacycloocten-8-yl Ester (3aS-(3a-Alpha,4Beta,5Alpha,6Alpha,8Beta,9Alpha,9a-Beta,10S*))-', '((2-(DIETHYLAMINO)ETHYL)THIO)-, 6-ETHENYLDECAHYDRO-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-3A,9-PROPANO-3AH-CYCLOPENTACYCLOOCTEN-8-YL ESTER (3AS-(3A.ALPHA.,4.BETA.,5.ALPHA.,6.ALPHA.,8.BETA.,9.ALPHA.,9A.BETA.,10S*))-', '3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]-4-hydroxy-4-(2-naphthyl)butanoic acid', 'Acetic acid, [[2-(diethylamino)ethyl]thio]-,(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester', 'Tiamulin; (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyl-5-hydroxy- 4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopentacycloocten-8-yl [[2-(diethylamino)ethyl]sulfanyl]acetate', 'TIAMULIN FUMARATE', 'Dynamutilin', '55297-96-6', 'Tiamulin hydrogen fumarate', 'Tiavet', 'Thiamutilin fumarate', 'Sandoz 81723hfu', 'UNII-ION1Q02ZCX', 'SQ 22947', 'ION1Q02ZCX', '81723hfu', 'EINECS 259-581-6', 'SQ-22947', 'Tiamulin fumarate [USAN:USP]', '((2-(Diethylamino)ethyl)thio)acetic acid 8-ester with (3aS,4R,5S,6S,8R,9R,9aR,10R)-octahydro-5,8-dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one fumarate (1:1) (salt)', '14-Deoxy-14-((2-diethylaminoethyl)-mercaptoacetoxy)-mutilin hydrogen fumarate', '14-Desossi-14-((2-dietilaminoetil)mercapto-acetossi)mutilin idrogeno fumarato', '((2-(Diethylamino)ethyl)thio)-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-, (E)-2-butenedioate (1:1) (salt)', 'Tiamulin fumarate (USAN:USP)', 'TIAMULIN FUMARATE (MART.)', 'TIAMULIN FUMARATE [MART.]', 'TIAMULIN FUMARATE (USP-RS)', 'TIAMULIN FUMARATE [USP-RS]', 'TIAMULIN FUMARATE (USP MONOGRAPH)', 'TIAMULIN FUMARATE [USP MONOGRAPH]', 'Acetic acid, ((2-(diethylamino)ethyl)thio)-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3-alpha,9-propano-3-alpha-H-cyclopentacycloocten-8-yl ester, (E)-2-butenedioate (1:1) (salt)', 'Tiamulin fumarate [USAN]', 'Vetmulin', 'Tiamulinfumarate', 'Dynamutilin (TN)', 'Tiamulin fumarate (USP)', 'TIAMULIN FUMARATE [MI]', 'CHEMBL2146129', 'YXQXDXAHCSEVSD-GCYNEOGWSA-N', 'MFCD27966802', 'AKOS030485972', '14-Desossi-14-((2-dietilaminoetil)mercapto-acetossi)mutilin idrogeno fumarato [Italian]', 'Denagard 80 coated Type A Medicated Article', 'C75591', 'D06128', 'TIAMULIN HYDROGEN FUMARATE [GREEN BOOK]', 'Q27280832', '((2-(DIETHYLAMINO)ETHYL)THIO)-, 6-ETHENYLDECAHYDRO-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-3A,9-PROPANO-3AH-CYCLOPENTACYCLOOCTEN-8-YL ESTER (3AS-(3A.ALPHA.,4.BETA.,5.ALPHA.,6.ALPHA.,8.BETA.,9.ALPHA.,9A.BETA.,10S*))-, (E)-2-BUTENEDIOATE (1:1) (SALT)', 'Acetic acid, ((2-(diethylamino)ethyl)thio)-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-, (E)-2-butenedioate (1:1) (salt)', 'Acetic acid, ((2-(diethylamino)ethyl)thio)-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-, (E)-2-butenedioate (1:1) (salt)', 'Acetic acid, 2-[[2-(diethylamino)ethyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, (2E)-2-butenedioat e (1:1)', 'Tiamulin (fumarate)', 'HY-B2060A', 'AKOS024463787', 'AKOS037653991', 'CS-5236', 'Acetic acid, [[2-(diethylamino)ethyl]thio]-,(3aS,4R,5S,6S,8R,9S,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester, (2E)-2-butenedioate (1:1) (salt)', 'Thiamutilin (fumarate)', 'Tiamulin', 'Tiamulin (fumarate)', '55297-96-6']	493.32258	4.967900000000006	positive	mcebio	pluskal_mce_1D1_B3_id
PMRYVIKBURPHAH-UHFFFAOYSA-N	PMRYVIKBURPHAH	Cn1cc[nH]c1=S	Cn1cc[nH]c1=S	methimazole	['methimazole', '60-56-0', 'thiamazole', 'Tapazole', '2-Mercapto-1-methylimidazole', '1-Methylimidazole-2-thiol', 'Mercazolyl', 'Methimazol', 'Thymidazole', 'Mercazole', 'Metazolo', 'Thymidazol', 'Mercaptazole', 'Favistan', 'Merkazolil', 'Metothyrin', 'Metothyrine', 'Thiamazol', 'Thycapzol', 'Basolan', '1-Methyl-1H-imidazole-2-thiol', 'Danantizol', 'Frentirox', 'Merkastan', 'Metotirin', 'Strumazol', 'Thacapzol', 'Thycapsol', 'Metizol', 'Mercasolyl', 'Methylmercaptoimidazole', 'Tiamazol', '1-Methyl-2-mercaptoimidazole', 'Usaf el-30', 'Mercazolylum', 'Methiamazole', 'Methimazolum', 'Metimazol', '2H-Imidazole-2-thione, 1,3-dihydro-1-methyl-', '3-methyl-1H-imidazole-2-thione', 'N-Methyl-2-mercaptoimidazole', 'Tapuzole', 'Thiamazolum', 'Thimazole', 'Tiamazolo', '2-Mercaptomethylimidazole', '1-Methyl-1H-imidazole-2(3H)-thione', '1-Methyl-2-imidazolethiol', '1,3-Dihydro-1-methyl-2H-imidazole-2-thione', '1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE', '1-Methylimidazole-2(3H)-thione', 'Mercaptizole', 'Felimazole', '1-Metylo 2 merkaptoimidazolem', 'Thiamazol [INN-French]', 'Tiamazol [INN-Spanish]', 'Imidazole-2-thiol, 1-methyl-', 'Thiamazolum [INN-Latin]', 'Methimazole (USP)', 'HSDB 3361', '1-Methyl-1,3-dihydroimidazole-2-thione', 'EINECS 200-482-4', '4-Imidazoline-2-thione, 1-methyl-', 'MFCD00179321', 'NSC 38608', 'NSC-38608', 'Thiamazole [INN]', 'Methimazole [USP]', 'UNII-554Z48XN5E', 'DTXSID4020820', 'CHEBI:50673', 'AI3-60285', '554Z48XN5E', 'NSC38608', 'Methymazol', '223768-14-7', 'CHEMBL1515', 'DTXCID20820', 'Thimazol', '1-methyl-2,3-dihydro-1H-imidazole-2-thione', 'Imidazole, 1-methyl-2-mercapto-', '85916-84-3', 'CAS-60-56-0', 'Tiamazolo [DCIT]', 'NCGC00016273-01', 'Methamazole', 'Strumazole', 'Thiamazol (INN-French)', 'Tiamazol (INN-Spanish)', 'Thiamazolum (INN-Latin)', 'METHIMAZOLE (IARC)', 'METHIMAZOLE [IARC]', 'THIAMAZOLE (MART.)', 'THIAMAZOLE [MART.]', 'METHIMAZOLE (USP-RS)', 'METHIMAZOLE [USP-RS]', 'MMZ', 'THIAMAZOLE (EP MONOGRAPH)', 'THIAMAZOLE [EP MONOGRAPH]', 'METHIMAZOLE (USP MONOGRAPH)', 'METHIMAZOLE [USP MONOGRAPH]', 'Tapazole (TN)', 'SMR000058376', '1-Metylo 2 merkaptoimidazolem [Polish]', 'SR-05000001672', '1-Methyl-imidazole-2-thiol', 'metimazolo', 'tiamazole', 'Thiamazole,(S)', '2-Mercapto-1-methyl-1H-imidazole', 'Prestwick_1010', 'Spectrum_000995', 'METHIMAZOLE [MI]', 'THIAMAZOLE [JAN]', 'Prestwick0_000786', 'Prestwick1_000786', 'Prestwick2_000786', 'Prestwick3_000786', 'Spectrum2_001273', 'Spectrum3_000495', 'Spectrum4_000048', 'Spectrum5_000954', 'M0868', 'METHIMAZOLE [HSDB]', 'Thiamazole (JP17/INN)', '1-methylimidazole-2-thione', 'METHIMAZOLE [VANDF]', 'Methimazole-d3(methyl-d3)', 'N-methyl imidazole-2-thiol', '2-mecapto 1-methylimidazole', '2-Mercapto-1-methylimidazol', 'THIAMAZOLE [WHO-DD]', '2-mercapto-N-methylimidazole', 'SCHEMBL41647', '2-mercapto-3-methylimidazole', 'BSPBio_000892', 'BSPBio_001989', 'KBioGR_000515', 'KBioSS_001475', 'MLS000028413', 'MLS002548853', 'BIDD:GT0163', 'DivK1c_000188', 'SPECTRUM1500396', 'WLN: T5N CNJ A BSH', '1-methyl-2-mercapto-imidazole', '2-mercapto-1-methyl-imidazole', 'SPBio_001266', 'SPBio_002831', '1-Methyl-2-mercapto imidazole', 'Imidazole-2-thio, 1-methyl-', 'BPBio1_000982', 'GTPL6649', 'Methimazole, analytical standard', 'Methimazole (Tapazole, Northyx)', '1-methyl-1H-immidazole-2-thiol', '1-methyl-3H-imidazole-2-thione', 'HMS500J10', 'KBio1_000188', 'KBio2_001475', 'KBio2_004043', 'KBio2_006611', 'KBio3_001489', 'H03BB02', 'METHIMAZOLE [ORANGE BOOK]', '1-methyl-1-H-imidazole-2-thiol', 'NINDS_000188', 'HMS1570M14', 'HMS1920L17', 'HMS2090B17', 'HMS2091D12', 'HMS2094C05', 'HMS2097M14', 'HMS3259L09', 'HMS3651I13', 'HMS3714M14', 'Pharmakon1600-01500396', '1-Methyl-1H-imidazole-2-thiol #', 'AMY11202', 'BCP02147', 'HY-B0208', 'STR03572', 'Tox21_110341', 'Tox21_201341', 'Tox21_300532', 'AC-785', 'BDBM50241361', 'CCG-39656', 'NSC757111', 's1609', 'AKOS000119427', 'AKOS000269708', 'Tox21_110341_1', 'BS-3743', 'CCG-220786', 'DB00763', 'NC00636', 'NSC-757111', '2-Mercapto-1-methylimidazole, >=99%', 'IDI1_000188', 'NCGC00016273-02', 'NCGC00016273-03', 'NCGC00094721-01', 'NCGC00094721-02', 'NCGC00094721-03', 'NCGC00094721-04', 'NCGC00094721-05', 'NCGC00094721-06', 'NCGC00094721-07', 'NCGC00178875-01', 'NCGC00254307-01', 'NCGC00258893-01', 'Methimazol 100 microg/mL in Acetonitrile', 'SBI-0206922.P001', 'SBI-0206922.P004', '2H-Imidazole-2-thione,3-dihydro-1-methyl-', 'FT-0603253', 'NS00009257', 'SW197088-3', '1-METHYL-1H-IMIDAZOL-2-YLHYDROSULFIDE', 'EN300-18327', 'C07190', 'D00401', 'H10722', 'AB00443630-03', 'AB00443630-04', 'AB00443630_06', 'AB00443630_07', 'Methimazole, VETRANAL(TM), analytical standard', 'A832780', 'Q419663', 'SR-01000695434', 'Q-201364', 'SR-01000695434-2', 'SR-05000001672-1', 'SR-05000001672-2', 'BRD-K54416256-001-15-7', 'Z57901905', 'F0001-2396', 'F1679-0258', 'Thiamazole, European Pharmacopoeia (EP) Reference Standard', 'Methimazole, United States Pharmacopeia (USP) Reference Standard', '1,3-Dihydro-1-Methyl-2H-Imidazol-2-Thione', 'STK300018', 'STK802184', 'DB-053649', 'methimazole', 'Methimazole', '60-56-0']	114.025169	1.08269	missing	mcebio	pluskal_mce_1D1_B3_id
LUZRJRNZXALNLM-JGRZULCMSA-N	LUZRJRNZXALNLM	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21	dihydroergotamine	"['dihydroergotamine', '9,10-Dihydroergotamine', '511-12-6', 'Levadex', 'Dehydroergotamine', 'Dihidroergotamina', 'Dihydroergotaminum', 'Neomigran', 'Diidroergotamina', 'Dihydroergotaminum [INN-Latin]', 'Dihidroergotamina [INN-Spanish]', 'MAP0004', 'Ergotamine, 9,10-dihydro-', 'MAP-0004', 'EINECS 208-123-3', 'Agit', 'UNII-436O5HM03C', 'BRN 5720196', 'CHEBI:4562', 'DTXSID6045614', '436O5HM03C', 'Dihydroergotamine (INN)', 'Dihydroergotamine [INN]', 'MAP 0004', 'CHEMBL1732', 'DTXCID4025614', ""5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman"", ""9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione"", 'NCGC00017400-05', 'Diidroergotamina [DCIT]', ""(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman"", ""Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)-"", 'Dihydroergotaminum (INN-Latin)', 'Dihidroergotamina (INN-Spanish)', 'DIHYDROERGOTAMINE (MART.)', 'DIHYDROERGOTAMINE [MART.]', '9,10-dihydro-ergotamine', 'DHE', 'Neomigran (TN)', '(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide', '(6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide', '(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', 'CAS-511-12-6', 'Dihydroergotamine [INN:BAN]', 'Dihydroergotamin', 'NCGC00017400-10', '(2R,4R,7R)-N-((1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),9,12,14-tetraene-4-carboxamide', '(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide', 'Spectrum_001057', 'Spectrum2_001188', 'Spectrum3_000395', 'Spectrum4_000958', 'Spectrum5_000905', 'Lopac0_000357', 'SCHEMBL44931', 'BSPBio_002209', 'GTPL121', 'KBioGR_001576', 'KBioSS_001537', 'BIDD:GT0120', 'DIHYDROERGOTAMINE [MI]', 'DivK1c_000592', 'SPBio_001235', 'DIHYDROERGOTAMINE [VANDF]', 'KBio1_000592', 'KBio2_001537', 'KBio2_004105', 'KBio2_006673', 'KBio3_001429', 'N02CA01', 'LUZRJRNZXALNLM-JGRZULCMSA-N', 'NINDS_000592', 'DIHYDROERGOTAMINE [WHO-DD]', '7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide', 'Tox21_110821', 'BDBM50295557', 'Tox21_110821_1', 'CCG-204452', 'DB00320', 'SDCCGSBI-0050345.P005', 'IDI1_000592', 'NCGC00017400-06', 'NCGC00017400-07', 'NCGC00017400-08', 'SBI-0050345.P004', 'C07798', 'D07837', 'AB00053458_03', 'EN300-26508628', 'Q421336', 'BRD-K72166146-066-02-1', 'BRD-K72166146-066-03-9', 'CODERGOCRINE MESILATE IMPURITY D [EP IMPURITY]', ""(10alpha)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman"", '(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide', ""(5'alpha,10alpha)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione"", ""(5alpha,5'beta,10alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman"", '(6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide', '2GM', '7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide', '6190-39-2', 'Dihydroergotamine (mesylate)', 'Dihydroergotamine mesylate', 'Migranal', 'Dihydroergotamine methanesulfonate', 'Dihydergot', 'Dihydroergotamine mesilate', 'Dihytamine', 'DHE-45', 'Dihydroergotamine monomethanesulfonate', 'D.H.E. 45', '9,10-Dihydroergotamine mesylate', 'NSC-759848', '81AXN7R2QT', 'CHEBI:59756', 'DETMS', '(2r,4r,7r)-n-[(1s,2s,4r,7s)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide; methanesulfonic acid', 'Dihydroergotamine mesylate [USAN]', 'SR-01000075382', 'EINECS 228-235-6', 'MT 300', 'UNII-81AXN7R2QT', 'Dihydroergotamine methanesulfonate salt', 'mide methanesulfonate', 'Dihydroergotamine mesylate [USAN:USP]', 'Ergotamine, 9,10-dihydro-, monomethanesulfonate (salt)', 'ST056346', 'SCHEMBL40843', 'SPECTRUM1500248', 'CHEMBL1200517', 'Dihydroergotamine mesylate (USP)', 'HMS501N14', 'HY-B0670A', 'DTXSID00904615', 'C33H37N5O5.CH3SO3H', 'HMS1920G16', 'HMS2094K05', 'HMS3261G15', 'HMS3411O09', 'HMS3675O09', 'Pharmakon1600-01500248', 'Dihydroergotamine mesilate (JP17)', 'Tox21_500357', 'CCG-39548', 'HB1612', 'MFCD05618219', 'NSC759848', 'AKOS024282478', 'LP00357', 'NSC 759848', '9,10-dihydroergotamine methanesulfonate', 'DIHYDROERGOTAMINE MESILATE [JAN]', 'NCGC00261042-01', 'DIHYDROERGOTAMINE MESILATE [MART.]', 'DIHYDROERGOTAMINE MESYLATE [VANDF]', 'DIHYDROERGOTAMINE METHANE SULFONATE', ""Ergotoman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, monomethanesulfonate (salt)"", 'DIHYDROERGOTAMINE MESILATE [WHO-DD]', 'DIHYDROERGOTAMINE MESYLATE [USP-RS]', 'DIHYDROERGOTAMINE MONOMETHANESULPHONATE', 'EU-0100357', 'DIHYDROERGOTAMINE METHANESULFONATE [MI]', 'D 2763', 'D02211', 'DIHYDROERGOTAMINE MESILATE [EP IMPURITY]', 'DIHYDROERGOTAMINE MESYLATE [ORANGE BOOK]', 'EN300-731368', 'DIHYDROERGOTAMINE MESILATE [EP MONOGRAPH]', 'A937281', 'DIHYDROERGOTAMINE MESYLATE [USP MONOGRAPH]', 'EMBOLEX COMPONENT DIHYDROERGOTAMINE MESYLATE', 'SR-01000597746', 'SR-01000075382-1', 'SR-01000075382-3', 'SR-01000597746-1', 'DIHYDROERGOTAMINE MESYLATE COMPONENT OF EMBOLEX', 'Q27126884', 'Z2939838603', ""9,10-Dihydro-12'-hydroxy-2'-methyl-5'- (phenylmethyl)ergotaman-3',6',18-trione mesylate"", ""9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione mesylate"", ""(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman mesylate"", ""(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate"", '(6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide methanesulfonate (salt)', '(6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxa', ""ERGOTOMAN-3',6',18-TRIONE,9,10-DIHYDRO-12'-HYDROXY-2'-METHYL-5'-(PHENYLMETHYL)-, (5'.ALPHA.)-, MONOMETHANESULFONATE (SALT)"", ""ERGOTOMAN-3',6',18-TRIONE,9,10-DIHYDRO-12'-HYDROXY-2'-METHYL-5'-(PHENYLMETHYL)-, (5'.ALPHA.)-, MONOMETHANESULPHONATE (SALT)"", 'dihydroergotamine', 'Dihydroergotamine (mesylate)', '6190-39-2']"	583.279469	1.4885500000000031	both	mcebio	pluskal_mce_1D1_B3_id
NWIUTZDMDHAVTP-UHFFFAOYSA-N	NWIUTZDMDHAVTP	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	betaxolol	['betaxolol', '63659-18-7', 'Betaxololum', 'Betoptic', 'Kerlone', 'Betaxololum [INN-Latin]', 'Betaxolol S', 'SL 75212', 'UNII-O0ZR1R6RZ2', 'O0ZR1R6RZ2', 'Betaxolol (INN)', '1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol', 'CHEBI:3082', 'DTXSID2022674', 'ALO-140102 FREE BASE', 'SL-7521210 FREE BASE', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-', 'DTXCID102674', 'KERLEDEX', 'NCGC00015159-06', 'BETAXOLOL [INN]', 'Betaxololum (INN-Latin)', '1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', 'Betaxolol [INN:BAN]', 'SL-75212-10', 'Dextrobetaxolol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol', '1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol', 'Betaxolol (TN)', 'CAS-63659-18-7', '(R)-Betaxolol; (+)-Betaxolol', 'betaxololo', '1-(isopropylamino)-3-(p-(cyclopropylmethoxyethyl)phenoxy)-2-propanol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(propan-2-ylamino)propan-2-ol', '2-Propanol, 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-', 'Betaxolol (Betoptic)', 'BETAXOLOL [MI]', 'Prestwick0_000382', 'Prestwick1_000382', 'Prestwick2_000382', 'Prestwick3_000382', 'BETAXOLOL [VANDF]', 'CHEMBL423', 'BETAXOLOL [WHO-DD]', 'Lopac0_000193', 'SCHEMBL23530', 'BSPBio_000563', 'GTPL549', '108008-51-1', 'SPBio_002484', 'BPBio1_000621', 'C07AB05', 'S01ED02', 'HMS2089I07', 'HMS3655P17', 'HMS3884L05', 'HY-B0381', 'Tox21_110091', 'BDBM50405521', 's2091', '(R)-1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol', 'AKOS015841671', 'Tox21_110091_1', 'AC-1115', 'CCG-204288', 'DB00195', 'SDCCGSBI-0050181.P002', '1-[(4-{2-[(cyclopropylmethyl)oxy]ethyl}phenyl)oxy]-3-[(1-methylethyl)amino]propan-2-ol', 'MRF-0000336', 'NCGC00015159-04', 'NCGC00015159-05', 'NCGC00015159-08', 'NCGC00015159-09', 'NCGC00015159-11', 'NCGC00015159-13', 'NCGC00015159-14', 'NCGC00015159-23', 'NCGC00024863-03', 'NCGC00024863-04', 'AS-14125', 'Cobalt,[(1,2,5,6-h)-1,5-cyclooctadiene][(1,2,3,4,5-h)-1-(trifluoroacetyl)-2,4-cyclopentadien-1-yl]-', 'FT-0773524', 'NS00006058', 'SW196917-5', 'C06849', 'C75987', 'D07526', 'A834454', 'EN300-18552812', 'L000125', 'Q794162', 'Q-200713', 'BRD-A02759312-003-03-9', 'BRD-A02759312-003-11-2', '(+/-)-1-(Isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', '(.+/-.)-1-[p-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)-2-propanol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-propanol', '1-(4-[2-(Cyclopropylmethoxy)ethyl]phenoxy)-3-(isopropylamino)-2-propanol #', '1-[4-(2-(Cyclopropylmethyloxy)ethyl]-phenoxy]-3-[(1-methylethyl)amino]-2-propanol', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol;Betaxolol', '1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol', 'betaxolol', 'Betaxolol', '63659-18-7']	307.214744	1.8762799999999995	positive	mcebio	pluskal_mce_1D1_B3_id
WXZVAROIGSFCFJ-UHFFFAOYSA-N	WXZVAROIGSFCFJ	CCN(CC)C(=O)C(C)Oc1cccc2ccccc12	CCN(CC)C(=O)C(C)Oc1cccc2ccccc12	Napropamide	['Napropamide', '15299-99-7', 'Napropamid', 'Devrinol', 'Racemic devrinol', 'N,N-Diethyl-2-(1-naphthyloxy)propanamide', 'N,N-Diethyl-2-(naphthalen-1-yloxy)propanamide', 'Napropamide [ISO]', 'Propionamide, N,N-diethyl-2-(1-naphthyloxy)-', 'N,N-Diethyl-2-(1-naphthyloxy)propionamide', 'N,N-Diethyl-2-(1-naphthalenyloxy)propionamide', 'Propanamide, N,N-diethyl-2-(1-naphthalenyloxy)-', '2-(1-Naphthoxy)-N,N-diethylpropionamide', 'N,N-Diethyl-2-(1-Naphthyloxy)propanamde', '2-(alpha-Naphthoxy)-N,N-diethylpropionamide', 'N,N-diethyl-2-naphthalen-1-yloxypropanamide', 'R 7465', 'N,N-DIETHYL-2-(1-NAPHTHALENYLOXY)PROPANAMIDE', 'DTXSID5024211', 'CHEBI:83771', 'MFCD00055354', 'B56M9401K6', 'Napropamide 10 microg/mL in Cyclohexane', 'Napropamide 100 microg/mL in Cyclohexane', 'Waylay', '2-(.alpha.-Naphthoxy)-N,N-Diethylpropionamide', 'DTXCID504211', 'Propanamide, N,N-diethyl-2-(1-naphthalenyloxy)-, (R)-', 'Caswell No. 590A', 'Napropamide [ISO:PROP]', 'CAS-15299-99-7', 'HSDB 6710', 'EINECS 239-333-3', 'EPA Pesticide Chemical Code 103001', 'BRN 2217870', 'Napromide', 'UNII-B56M9401K6', 'R-7465', 'n-Pentylethylsulphide', '2-(alpha-Naphthoxy)-N,N-diaethyl-propionsaeureamid [German]', 'DEVRINOL [HSDB]', 'NAPROPAMIDE [MI]', 'SCHEMBL54956', '2-(alpha-Naphthoxy)-N,N-diaethyl-propionsaeureamid', 'CHEMBL1877460', 'DEVRINOL, (+/-)-', 'WXZVAROIGSFCFJ-UHFFFAOYSA-', 'HY-B1972', 'Tox21_201824', 'Tox21_300655', 'AKOS004109919', 'CS-5198', 'NCGC00163768-01', 'NCGC00163768-02', 'NCGC00163768-03', 'NCGC00163768-04', 'NCGC00163768-05', 'NCGC00254563-01', 'NCGC00259373-01', 'AS-12500', 'SY276679', 'FT-0630424', 'N,N-Diethyl-2-(1-naphthyloxy)propanamide #', 'NS00000068', 'Napropamid, PESTANAL(R), analytical standard', 'C18868', 'D94768', 'N,N-Diethyl-2-(1-naphthyloxy)propanamide, 97%', 'A809371', 'J-008967', 'Q27157194', 'N,N-diethyl-2-(1-naphthyloxy)propanamide;N,N-Diethyl-2-(1-Naphthyloxy)propanamde', 'InChI=1/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3', 'DB-043170', 'Napropamide', 'Napropamide', '15299-99-7']	271.157229	2.584670000000001	positive	mcebio	pluskal_mce_1D1_B3_id
SPIUTQOUKAMGCX-UHFFFAOYSA-N	SPIUTQOUKAMGCX	Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O	Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O	flavoxate	['flavoxate', '15301-69-6', 'Flavoxato', 'Flavossato', 'Flavoxatum', '2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate', 'Bladuril', 'Flavoxatum [INN-Latin]', 'Flavoxato [INN-Spanish]', '4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)ethyl ester', 'EINECS 239-337-5', '2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate', 'UNII-3E74Y80MEY', 'Flavoxate (INN)', '2-piperidinoethyl 3-methylflavone-8-carboxylate', '3E74Y80MEY', 'CHEBI:5088', '2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate', 'beta-piperidinoethyl 3-methylflavone-8-carboxylate', 'Spasuret hydrochloride', '2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate', '2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylat', 'DTXSID3023053', 'Flavossato [DCIT]', 'W-61', 'FLAVOXATE [INN]', 'Flavoxatum (INN-Latin)', 'Flavoxato (INN-Spanish)', 'AK 123', 'Flavoxate [INN:BAN]', 'Flavoxate HCI', 'Bladuril (TN)', 'NCGC00016636-01', 'CAS-3717-88-2', 'Flavoxate- Bio-X', 'FLAVOXATE [MI]', 'Prestwick0_000242', 'Prestwick1_000242', 'Prestwick2_000242', 'Prestwick3_000242', 'FLAVOXATE [VANDF]', 'Piperidinoethyl-3-methylflavone-8-carboxylate', 'FLAVOXATE [WHO-DD]', 'CHEMBL1493', 'Oprea1_293788', 'SCHEMBL25801', 'BSPBio_000024', 'SPBio_002243', 'BPBio1_000028', 'DTXCID003053', 'GTPL7187', 'SPIUTQOUKAMGCX-UHFFFAOYSA-', 'G04BD02', 'SPIUTQOUKAMGCX-UHFFFAOYSA-N', 'HY-B0549', '1-Piperidinoethanol, 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate', '2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate', 'AKOS015967074', 'DB01148', 'NCGC00016636-02', 'NCGC00016636-03', 'BF164464', 'CS-0009510', 'FT-0705368', 'NS00008498', 'C07809', 'D07961', 'EN300-18102123', 'L001104', 'Q848264', 'W-108042', 'BRD-K47639036-003-03-3', '2-(1-piperidyl)ethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate', '2-Piperidinoethyl-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate', '2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate #', '2-piperidin-1-ylethyl 3-methyl-4-oxidanylidene-2-phenyl-chromene-8-carboxylate', 'HWL', 'InChI=1/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3', 'NSC114649', '3717-88-2', 'Flavoxate (hydrochloride)', 'Flavoxate hydrochloride', 'Flavoxate HCL', 'Urispas', 'DW-61', 'Bladderon', 'Peflate', 'Spasmal', 'NSC-114649', 'Flavoxate-d4 Hydrochloride', 'DW 61 (flavoxate)', '2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride', 'Rec 7/0040', 'Rec-7-0040;DW61', 'Flavoxate  hydrochloride', 'CHEBI:5089', 'DTXSID1047784', '2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate hydrochloride', '9C05J6089W', 'Piperidinoethyl-3-methylflavone-8-carboxylate hydrochloride', '4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)ethyl ester, hydrochloride', 'DTXCID1027764', 'Genurin', 'Spasuret', 'Urispadol', 'Verrispasmin amp.', '2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride', 'Rec-7-0040', 'CCRIS 1950', 'SR-01000872667', 'UNII-9C05J6089W', 'Prestwick_884', 'EINECS 223-066-4', 'MFCD00072099', 'NSC 114649', 'REC 7-0040', 'Flavoxate hydrochloride [USAN:USP:JAN]', 'Rec-7-0040 HCl', 'MLS002154247', 'SCHEMBL124540', 'DW61', 'CHEMBL1200875', 'HY-B0549A', '1-Piperidinoethanol, hydrochloride', 'HMS1568B06', 'BCP13298', 'FLAVOXATE HYDROCHLORIDE [MI]', 'Tox21_110537', 'Flavoxate hydrochloride (JP17/USP)', 'FLAVOXATE HYDROCHLORIDE [JAN]', 's4027', 'FLAVOXATE HYDROCHLORIDE [USAN]', 'AKOS025310107', 'Tox21_110537_1', 'AC-1093', 'CCG-220242', 'FLAVOXATE HYDROCHLORIDE [MART.]', '1-Piperidineethanol, 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate, hydrochloride', '2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate hydrochloride', 'FLAVOXATE HYDROCHLORIDE [USP-RS]', 'FLAVOXATE HYDROCHLORIDE [WHO-DD]', 'DW-61;Rec-7-0040;DW61', 'NCGC00016636-05', '4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-piperidinoethyl ester, hydrochloride', 'AS-12321', 'SMR000499576', 'F0717', 'FLAVOXATE HYDROCHLORIDE [EP IMPURITY]', 'FLAVOXATE HYDROCHLORIDE [ORANGE BOOK]', 'FT-0658191', 'FT-0668549', 'SW197005-3', 'FLAVOXATE HYDROCHLORIDE [EP MONOGRAPH]', 'D00718', 'D90684', 'EN300-123535', 'FLAVOXATE HYDROCHLORIDE [USP MONOGRAPH]', 'Flavoxate hydrochloride, >=98% (HPLC), solid', 'J-521367', 'SR-01000872667-1', 'Q27106648', 'WLN: T66 BO EVJ CR& D1 JVO2- AT6NTJ &GH', 'Z2768134941', '4H-1-Benzopyran-8-carboxylic acid, 2-piperidinoethyl ester, hydrochloride', 'Flavoxate hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Flavoxate hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium chloride', '2-(piperidin-1-yl)ethyl3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylatehydrochloride', '2-Piperidinoethyl-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate hydrochloride', '4H-1-Benzopyran-8-carboxylic acid, 2-(1-piperidinyl)ethyl ester, hydrochloride', 'Rec-7-0040; DW61', 'flavoxate', 'Flavoxate (hydrochloride)', '3717-88-2']	391.178358	4.393150000000004	positive	mcebio	pluskal_mce_1D1_B3_id
FDQAOULAVFHKBX-DBMPWETRSA-N	FDQAOULAVFHKBX	COc1c(O)ccc(C2Oc3c(cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3)OC2CO)c1	COc1c(O)ccc(C2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3)OC2CO)c1	Isosilybin	['Isosilybin', '72581-71-6', 'Isosilybinin', 'CHEMBL5204643', '(2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one', 'Isosilibinin', 'Q-100795', 'SCHEMBL4653986', 'CHEBI:80744', 'EX-A8002P', 'DTXSID10858695', 'HY-N0779', 'BDBM50595721', 's9250', 'AKOS030573651', 'CCG-269565', 'CS-6233', 'AC-34989', 'Q27149797', 'Z3247556409', '(2R,3R)-3,5,7-Trihydroxy-2-(2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one', '(2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-1-benzopyran-4-one', '(2R)-2alpha-[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3beta,5,7-trihydroxy-4H-1-benzopyran-4-one', 'Isosilybin', 'Isosilybin', '72581-71-6']	482.121297	-1.0383000000000009	negative	mcebio	pluskal_mce_1D1_B4_id
MUVGVMUWMAGNSY-VKCGGMIFSA-N	MUVGVMUWMAGNSY	C=CC1CN2CCC3(C(=O)Nc4ccccc43)C2CC1C(=COC)C(=O)OC	C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	Isocorynoxeine	"['Isocorynoxeine', '51014-29-0', '7-Isocorynoxeine', 'UNII-J18B596D11', 'J18B596D11', ""methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate"", 'CHEMBL481359', 'DTXSID701317164', 'HY-N0775', 'BDBM50531269', 'MFCD20527292', 's9239', 'AKOS030526830', 'CCG-268432', 'CS-3806', 'NCGC00482763-01', 'AC-34915', 'MS-26272', '1ST159055', 'Q27281021', 'CORYNOXAN-16-CARBOXYLIC ACID, 16,17,18,19-TETRADEHYDRO-17-METHOXY-2-OXO-, METHYL ESTER, (16E,20.ALPHA.)-', 'CORYNOXAN-16-CARBOXYLIC ACID, 16,17,18,19-TETRADEHYDRO-17-METHOXY-2-OXO-, METHYL ESTER, (16E,20alpha)-', ""Methyl (E)-3-methoxy-2-((3S,6'R,7'S,8a'S)-2-oxo-6'-vinyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indoline-3,1'-indolizin]-7'-yl)acrylate"", ""SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHENYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (.ALPHA.E,1'S,6'R,7'S,8'AS)-"", ""SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHENYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-alpha-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (alphaE,1'S,6'R,7'S,8'AS)-"", 'A14658', 'Isocorynoxeine', 'Isocorynoxeine', '51014-29-0']"	382.189257	2.04088	positive	mcebio	pluskal_mce_1D1_B4_id
AJPXZTKPPINUKN-FIRIVFDPSA-N	AJPXZTKPPINUKN	COc1ccc(CC2c3cc(Oc4c(O)ccc(CC5c6cc(O)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1	COc1ccc(C[C@@H]2c3cc(Oc4c(O)ccc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1	Isoliensinine	['Isoliensinine', '6817-41-0', 'Isoliensinin', '(1R)-1-[[4-hydroxy-3-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol', 'CHEMBL502370', 'SCHEMBL12807696', 'DTXSID60218346', 'CHEBI:185701', 'HY-N0770', 'MFCD11042260', 's9247', 'AKOS015902511', 'CCG-270232', '7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-((1,2,3,4-tetrahydro-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-', 'AC-34956', 'CS-0009795', 'Q-100768', '(R)-1-(4-Hydroxy-3-(((R)-6-methoxy-1-(4-methoxybenzyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy)benzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol', '7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]phenyl]methyl]-6-methoxy-2-methyl-, (1R)-', 'A14687', 'Isoliensinine', 'Isoliensinine', '6817-41-0']	610.304287	2.894170000000001	positive	mcebio	pluskal_mce_1D1_B4_id
MUNMIGOEDGHVLE-LGYYRGKSSA-N	MUNMIGOEDGHVLE	NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	ORNIPRESSIN	['ORNIPRESSIN', '3397-23-7', 'POR 8', 'Orpressin', 'Ornipressin [INN]', 'Ornithine Vasopressin', '8-Ornithinevasopressin', '8-L-Ornithinevasopressin', 'Orn(8)-vasopressin', 'POR 8 Sandoz', 'POR-8', '1KTH6N080W', 'CHEMBL1819440', '(2S)-N-[(2S)-5-Amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13R,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', '(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', 'Ornipresina', 'Ornipressina', 'Ornipressine', 'Ornipressinum', '(Orn8) Vasopressin', 'Ornipressina [DCIT]', 'Ornipresina [INN-Spanish]', 'Ornipressine [INN-French]', 'Ornipressinum [INN-Latin]', 'UNII-1KTH6N080W', 'Vasopressin, 8-L-ornithine-', 'EINECS 222-253-8', 'ORNIPRESSIN [MI]', 'Ornipressin Diacetate Salt', 'ORNIPRESSIN [MART.]', 'ORNIPRESSIN [WHO-DD]', 'SCHEMBL296322', 'CHEBI:136020', 'DTXSID101021593', 'HY-P0083', 'BDBM50350865', 'AKOS030529555', 'CS-5839', 'DB13464', 'NCGC00509864-02', 'NS00049980', 'Q3038432', 'CYS-TYR-PHE-GLN-ASN-CYS-PRO-ORN-GLY-NH2 (1-6 DISULFIDE)', 'CYS-TYR-PHE-GLN-ASN-CYS-PRO-ORN-GLY-NH2 (1-6 DISULPHIDE)', '(S)-N-((S)-5-amino-1-((2-amino-2-oxoethyl)amino)-1-oxopentan-2-yl)-1-((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide', 'ORNIPRESSIN', 'Ornipressin', '3397-23-7']	1041.416056	-5.291030000000016	missing	mcebio	pluskal_mce_1D1_B4_id
MUXFZBHBYYYLTH-UHFFFAOYSA-N	MUXFZBHBYYYLTH	CC(C(=O)O)c1cc2c(cc1)Sc1ccccc1C(=O)C2	CC(C(=O)O)c1cc2c(cc1)Sc1ccccc1C(=O)C2	zaltoprofen	['zaltoprofen', '74711-43-6', '2-(10-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid', '89482-00-8', 'Soleton', 'Peon', 'CN-100', 'Soreton', 'C17H14O3S', 'Zaltoprofen [INN]', 'CN 100', '2-(10,11-Dihydro-10-oxodibenzo[b,f]thiepin-2-yl)propionic Acid', 'CN100', '10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic acid', 'H8635NG3PY', 'DTXSID0049076', '2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid', 'NCGC00183878-01', 'DTXCID0029002', 'Zaltoprofene', 'Zaltoprofeno', 'Zaltoprofenum', '10,11-dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic acid', '2-(10-Oxo-10,11-dihydrodibenzo-[b,f]thiepin-2-yl)propanoic acid', 'SMR003500719', 'CAS-74711-43-6', 'Zaltoprofen [INN:JAN]', 'EINECS 277-973-5', 'Zaltoprofene [INN-French]', 'Zaltoprofenum [INN-Latin]', 'Zaltoprofeno [INN-Spanish]', 'UNII-H8635NG3PY', 'Zaltoprofen (+-)-', 'Peon (TN)', 'Zaltoprofen sodium salt', 'ZALTOPROFEN [MI]', 'ZALTOPROFEN [JAN]', '(+-)-2-(10,11-Dihydro-10-oxodibenzo(b,f)thiepin-2-yl)propionic acid', 'Zaltoprofen (JP17/INN)', 'ZALTOPROFEN [MART.]', 'ZALTOPROFEN [WHO-DD]', 'MLS004774050', 'MLS006010214', 'SCHEMBL124047', 'AMY421', 'CHEMBL1765291', 'CHEBI:32306', 'MUXFZBHBYYYLTH-UHFFFAOYSA-N', 'GLXC-26617', 'HMS3656J14', 'HMS3744O11', 'HMS3885E03', 'BCP02387', 'HY-B0619', 'Tox21_113634', '10,11-Dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-acetic acid', 'MFCD00864323', 's3008', 'ZC-102', 'AKOS015895991', 'Dibenzo(b,f)thiepin-2-acetic acid, 10,11-dihydro-alpha-methyl-10-oxo-', 'Tox21_113634_1', 'CCG-267450', 'DB06737', 'GS-3949', 'NCGC00263585-01', 'NCGC00263585-04', 'AC-32652', 'FT-0630837', 'FT-0656731', 'NS00037652', 'SW219801-1', 'Z0021', 'D01547', 'AB01565848_02', 'A838204', 'F0001-2421', '2-(6-Oxo-5a,6-dihydrodibenzo[b,f]thiepin-3-yl)propanoic acid', '10,11-Dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-aceticacid', '2-(10,11-dihydro-10-oxodibenzo [b,f] thiepin-2-yl)propionic acid', '2-(10,11-dihydro-10-oxodibenzo[b,f]thiepin-2-yl)-propionic acid', '2-(10-Oxo-10,11-dihydro-dibenzo[b,f]thiepin-2-yl)-propionic acid', '(+-)-10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic acid', '1166864-09-0', '2-{10-oxo-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}propanoic acid', '(alphaR)-10,11-Dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic acid', '(alphaS)-10,11-Dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic acid', 'zaltoprofen', 'Zaltoprofen', '74711-43-6']	298.066365	3.3845500000000017	missing	mcebio	pluskal_mce_1D1_B4_id
YFGBQHOOROIVKG-FKBYEOEOSA-N	YFGBQHOOROIVKG	CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O	CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O	MET-enkephalin	['MET-enkephalin', '58569-55-4', 'H-Tyr-Gly-Gly-Phe-Met-OH', 'Methionine enkephalin', 'Tyr-Gly-Gly-Phe-Met-OH', 'METENKEFALIN', 'TYR-GLY-GLY-PHE-MET', '[Met]enkephalin', '[5-Methionine]Enkephalin', '(Met5)-enkephalin', 'Opioid growth factor', 'Metenkefalin [INN]', '[Met5]-ENKEPHALIN', '9JEZ9OD3AS', 'CHEMBL13786', 'ENKEPHALIN, METHIONINE', '(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid', '[Met5]Enkephalin acetate salt hydrate', 'Metenkephalin', '(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid', 'MFCD00076415', 'opioid growth factor (OGF)', '82362-17-2', 'UNII-9JEZ9OD3AS', 'CHEBI:6618', 'Porcine beta-endorphin 1-5', 'met-enkefalin', 'CCRIS 4225', 'Met5-Enkephalin', 'NP2 Enkephalin', 'NSC-374896', '[Met]-enkephalin', 'Met-Enk', '1-5 Adrenorphin', '(2S,5S,14S)-14-Amino-5-benzyl-15-(4-hydroxyphenyl)-2-(2-(methylthio)ethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic acid', 'EINECS 261-335-8', 'Sh-pentapeptide-19', 'NSC 374896', 'Inno-105', 'L-Methionine, L-tyrosylglycylglycyl-L-phenylalanyl-', '1-5-Adrenorphin (human)', 'Enkephalin-(5-l-methionine)', 'METENKEFALIN [WHO-DD]', 'SCHEMBL632433', 'GTPL1614', 'DTXSID80332078', 'IRT-101', 'YFGBQHOOROIVKG-FKBYEOEOSA-N', 'HY-P0073', 'SH-PENTAPEPTIDE-19 [INCI]', 'BDBM50019056', 'AKOS030525639', 'CS-5426', 'DB12668', 'NCGC00163683-01', '2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid', 'AS-58159', 'NS00054117', 'C75740', 'A915141', 'Met-Enkephalin (H-L-Tyr-Gly-Gly-L-Phe-L-Met-OH)', 'N-(N-(N-(N-L-Tyrosylglycyl)glycyl)-L-phenylalanyl)-L-methionine', 'Adrenorphin (human), 6-de-L-arginine-7-de-L-arginine-8-de-L-valinamide-', '([Met]-enkephalin)2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methylsulfanyl-butyric acid([Met]-enkephalin', '(S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methylsulfanyl-butyric acid', '2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-1-oxo-3-phenyl-propylamino]-4-methylsulfanyl-butyric acid', '2-[1-[1-amino-2-(4-hydroxyphenyl)-(1S)-ethylcarboxamidomethylcarboxamidomethylcarboxamido]-2-phenyl-(1S)-ethylcarboxamido]-4-methylsulfanyl-(2S)-butanoic acid', '2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methylsulfanyl-butyric acid', 'L-TYROSYLGLYCYLGLYCYL-L-PHENYLALANYL-L-METHIONINE .BETA.-ENDORPHIN HUMAN-(1-5)-PEPTIDE', 'Met-Enkephalin; Methionine enkephalin', 'MET-enkephalin', 'Tyr-Gly-Gly-Phe-Met-OH', '58569-55-4']	573.225719	-1.0274299999999936	both	mcebio	pluskal_mce_1D1_B4_id
CWVRJTMFETXNAD-NXLLHMKUSA-N	CWVRJTMFETXNAD	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	Neochlorogenic acid	"['Neochlorogenic acid', '906-33-2', 'Neochlorogenate', '5-O-Caffeoylquinic acid', '(E)-Neochlorogenic Acid', '5-Caffeylquinic acid', 'UNII-O4601UER1Z', 'O4601UER1Z', '(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid', '5-Caffeoylquinic acid', 'CHEBI:16384', 'trans-Neochlorogenic acid', 'EINECS 212-997-1', '5-O-(trans-3,4-Dihydroxycinnamoyl)-D-quinic acid', '3-CQA', 'trans-5-O-Caffeoylquinic acid', 'CHEMBL249450', 'trans-5-O-caffeoyl-D-quinic acid', '3-O-(E)-CAFFEOYLQUINIC ACID', 'MFCD10566639', 'Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-', 'caffeoylquinic acid', 'trans-5-O-caffeoyl-D-quinate', '(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid', '1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid', 'CYCLOHEXANECARBOXYLIC ACID, 3-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1R,3R,4S,5R)-', '5-O-caffeoyl quinic acid', 'Nochlorogenic acid', 'neochlorogenic_acid', 'Neochlorogenic-acid', 'Quinic acid, 5-caffeoyl-, E-', 'SCHEMBL13567302', 'SCHEMBL18317299', 'ACon1_000392', 'DTXSID301347903', 'HMS3886H18', '202650-88-2', 'HY-N0722', 'BDBM50163308', 's9136', 'AKOS015901853', 'AC-6061', 'CCG-268077', 'CS-3770', 'Neochlorogenic acid, analytical standard', 'NCGC00169121-01', 'NCGC00169121-02', '(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid', 'AS-75008', 'N1155', 'NS00097276', 'C17147', 'Q-100887', 'Q6992128', '656B3E48-4F1F-4FC8-A3B2-B0FADAB84AF5', ""NEOCHLOROGENIC ACID (CONSTITUENT OF ST. JOHN'S WORT)"", 'Neochlorogenic acid, from Lonicera japonica, >=98.0% (HPLC)', ""NEOCHLOROGENIC ACID (CONSTITUENT OF ST. JOHN'S WORT) [DSC]"", '(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid', '(1R-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.))-3-((3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL)OXY)-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID', '(1R-(1alpha,3alpha,4alpha,5beta))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid', '[1R - (1alpha,3alpha,4alpha,5beta )] - 3 - [[3 - (3,4 - dihydroxyphenyl) - 1 - oxoallyl]oxy] - 1,4,5 - trihydroxycyclohexanecarboxylic acid', '342811-68-1', 'CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.(E),4.ALPHA.,5.BETA.))-', 'CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.))-', 'CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1alpha,3alpha(E),4alpha,5beta))-', 'Cyclohexanecarboxylic acid,3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1R,3R,4S,5R)-', '1,3beta,4alpha-Trihydroxy-5alpha-(3,4-dihydroxycinnamoyloxy)cyclohexane-1beta-carboxylic acid', 'Neochlorogenic acid', 'Neochlorogenic acid', '906-33-2']"	354.095082	-1.6254300000000002	negative	mcebio	pluskal_mce_1D1_B4_id
SWXOGPJRIDTIRL-DOUNNPEJSA-N	SWXOGPJRIDTIRL	CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)NC1=O	CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O	Vapreotide	['Vapreotide', '103222-11-3', '2PK59M9GFF', 'CHEMBL3349523', 'RC 160', 'RC-160', 'D-Phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-L-tryptophanamide cyclic (2->7)-disulfide', 'Vapreotida', 'Vapreotidum', 'BMY 41606', 'Sanvar IR', 'L-Tryptophanamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2->7)-disulfide', 'RC-160 (Vapreotide)', 'UNII-2PK59M9GFF', 'Vapreotide [USAN:INN:BAN]', 'VAPREOTIDE [MI]', 'VAPREOTIDE [INN]', 'VAPREOTIDE [USAN]', 'SCHEMBL4826', 'VAPREOTIDE [MART.]', 'VAPREOTIDE [WHO-DD]', 'DTXSID00883113', 'EX-A7487', 'BDBM50474224', 'MFCD30489723', 'AKOS024457453', 'DB04894', 'NCGC00167342-01', 'J-000907', 'D-phenylalanyl-cysteinyl-tyrosyl-D-tryptophyl-lysyl-valyl-cysteinyl-tryptophanamide', 'D-PHENYLALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-L-TRYPTOPHANAMIDE CYCLIC (2->7)-DISULPHIDE', 'D-Phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-L-tryptophanamide cyclic (2-7)-disulfide', 'L-TRYPTOPHANAMIDE, D-PHENYLALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULPHIDE', 'L-Tryptophanamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2-7)-disulfide', 'CCRIS 6495', 'Vapreotide (USAN/INN)', 'GTPL2054', 'SCHEMBL6369050', 'BDBM82464', 'BCP21232', 'L-Tryptophanamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2?7)-disulfide, acetate (1:?);L-Tryptophanamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2?7)-disulfide, acetate (1:?)', 'CAS_71306', 'NSC_71306', 'AKOS015896024', 'FT-0652516', 'D06281', 'F85455', 'L001100', 'Sanvar IR; Vapreotidum; RC 160; RC-160; RC160', '(4R,7S,10S,13R,16S,19R)-13-((1H-Indol-3-yl)methyl)-N-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-19-((R)-2-amino-3-phenylpropanamido)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide', '(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', '849479-74-9', 'Vapreotide (acetate)', 'Vapreotide acetate', 'Sanvar', 'Vapreotide acetate [USAN]', 'Docrised', 'Octastatin', 'Vapreotide acetate (USAN)', 'DP-05-094', 'BMY-41606', 'acetic acid;10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[(2-amino-3-phenylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'D09988', 'RC-160 acetate; BMY-41606 acetate', 'Vapreotide', 'Vapreotide (acetate)', '849479-74-9']	1130.483014	0.4735100000000091	both	mcebio	pluskal_mce_1D1_B4_id
CDYBOKJASDEORM-HBVDJMOISA-N	CDYBOKJASDEORM	O=c1c2cc(O)c(O)cc2oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1c2cc(O)c(O)cc2oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Isomangiferin	['Isomangiferin', '24699-16-9', '9H-Xanthen-9-one, 4-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-', '1,3,6,7-Tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one', '4-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxy-9h-xanthen-9-one', '4-Glucosyl-1,3,6,7-tetrahydroxyxanthone', 'JJ747C4BW7', 'SCHEMBL20597612', 'CHEBI:80840', 'DTXSID30179435', 'HY-N0772', 'MFCD00238624', 'AKOS024465129', 'CS-4662', '(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol', 'AC-35047', 'AS-77281', '4-C-Glucosyl-1,3,6,7-tetrahydroxyxanthone', 'C16979', 'Q-100321', 'Q27151338', '9H-Xanthen-9-one, 4-ss-D-glucopyranosyl-1,3,6,7-tetrahydroxy-', 'Isomangiferin', 'Isomangiferin', '24699-16-9']	422.084911	-2.5778000000000003	both	mcebio	pluskal_mce_1D1_B5_id
VCCRNZQBSJXYJD-UHFFFAOYSA-N	VCCRNZQBSJXYJD	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12	Galangin	['Galangin', '548-83-4', 'Norizalpinin', '3,5,7-Trihydroxyflavone', '3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one', '3,5,7-triOH-Flavone', '4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-', '3,5,7-Trihydroxy-2-phenyl-4-benzopyrone', 'FLAVONE, 3,5,7-TRIHYDROXY-', 'NSC-407229', '3,5,7-trihydroxy-2-phenylchromen-4-one', '4H-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-', 'MFCD00006833', 'NSC407229', '142FWE6ECS', 'CHEBI:5262', 'CHEMBL309490', '3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one', 'TNP00099', '3,5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one', 'Norizalpinin;3,5,7-Trihydroxyflavone', '3,5,7-tris(oxidanyl)-2-phenyl-chromen-4-one', 'EINECS 208-960-4', 'UNII-142FWE6ECS', 'NSC 407229', 'BRN 0272179', 'teptochrysin', 'CCRIS 8471', 'Galangin,(S)', '3,7-Trihydroxyflavone', '5,7-Dihydroxyflavonol', 'GALANGIN [INCI]', '3,5,7-trihydroxy-2-phenyl-chromen-4-one', 'GALANGIN [MI]', '3,5,7-Trihydroxy-Flavone', 'GTPL410', '5-18-04-00567 (Beilstein Handbook Reference)', 'MLS002473087', 'SCHEMBL117225', 'MEGxp0_000533', 'ACon1_000977', 'cid_5281616', 'DTXSID70203288', 'HMS2268D24', 'EX-A4261', 'HY-N0382', 'BDBM50049391', 'LMPK12111653', 's5529', 'Galangin, autophagy inducing flavonoid', 'AKOS003672546', '1ST7408', 'AC-6383', 'AM85813', 'CCG-208629', 'CS-5619', 'NCGC00017220-01', 'NCGC00017220-02', 'NCGC00017220-03', 'NCGC00142457-01', 'NCGC00169794-01', 'AS-14766', 'SMR000112582', 'FT-0626589', 'G0370', 'NS00018339', '3,5,7-trihydroxy-2-phenyl-1-benzopyran-4-one', '3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one #', '4H-1-Benzopyran-4-one,5,7-trihydroxy-2-phenyl-', 'A830393', 'SR-05000002165', 'Q-100620', 'Q2456591', 'SR-05000002165-2', 'BRD-K16503581-001-01-5', 'BRD-K16503581-001-04-9', 'Z1980554245', '3,5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one, 9CI', '4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl- (9CI)', 'A14607', 'Norizalpinin; 3,5,7-Trihydroxyflavone', 'Galangin', 'Galangin', '548-83-4']	270.052823	1.28102	negative	mcebio	pluskal_mce_1D1_B5_id
PICOUNAPKDEPCA-TXEJJXNPSA-N	PICOUNAPKDEPCA	COc1c(O)cc2CC(C)C(C)Cc3cc(O)c(OC)c(OC)c3-c2c1OC	COc1c(O)cc2C[C@@H](C)[C@@H](C)Cc3cc(O)c(OC)c(OC)c3-c2c1OC	Gomisin J	['Gomisin J', '66280-25-9', '(-)-Gomisin J', 'UNII-X13A57600T', 'X13A57600T', 'DTXSID30216490', '(9S,10R)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol', 'Gomisin-J', 'DIBENZO(A,C)CYCLOOCTENE-3,10-DIOL, 5,6,7,8-TETRAHYDRO-1,2,11,12-TETRAMETHOXY-6,7-DIMETHYL-, (6R,7S,12AS)-', 'Dibenzo(a,c)cyclooctene-3,10-diol, 5,6,7,8-tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyl-, stereoisomer', 'GomisinJ', 'CHEMBL251864', 'SCHEMBL1200718', 'DTXCID30138981', 'CHEBI:228875', 'AKOS037514683', 'AC-34256', 'Q27293263', '(6R,7S,12AS)-1,2,11,12-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-3,10-diol', '(9R,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol', '6(S),7(R)-Dibenzo(a,c)cyclooctene-3,10-diol, 5,6,7,8-tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyl-', 'MFCD29048562', 'Gomisin J', 'Gomisin J', '66280-25-9']	388.188589	0.9061	missing	mcebio	pluskal_mce_1D1_B5_id
XDROKJSWHURZGO-UHFFFAOYSA-N	XDROKJSWHURZGO	O=c1ccc2ccc3occc3c2o1	O=c1ccc2ccc3occc3c2o1	Angelicin	"['Angelicin', '523-50-2', 'ISOPSORALEN', '2H-Furo[2,3-H]chromen-2-one', 'furo[2,3-h]chromen-2-one', 'Angecin', '2-Oxo-(2H)-furo(2,3-h)-1-benzopyran', 'Furo(2,3-h)coumarin', 'Isopsoralin', '2H-Furo[2,3-H]-1-benzopyran-2-one', 'Angelicin (coumarin derivative)', 'Angelicin (coumarin deriv)', 'Angelecin', 'CCRIS 4276', ""Furo(5',4':7,8)coumarin"", 'NSC 404563', '2H-Furo(2,3-H)-1-benzopyran-2-one', 'HSDB 3554', 'UNII-CZZ080D7BD', 'CZZ080D7BD', '4-Hydroxy-5-benzofuranacrylic acid gamma-lactone', 'BRN 0153970', 'CHEBI:28928', '3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone', 'NSC-404563', '2H-Furo(2,3-h)(1)benzopyran-2-one', 'CHEMBL53569', ""Furo[5',4':7,8]coumarin"", '2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, delta-lactone', 'DTXSID00200321', '5-19-04-00447 (Beilstein Handbook Reference)', 'MFCD00064930', 'Furo[2,3-h]coumarin', '2H-furo(2,3-h)chromen-2-one', 'Isopsoralen,(S)', '2-furo[2,3-h][1]benzopyranone', ""Furo[5',8]coumarin"", 'Angelicin (Isopsoralen)', 'ISOPSORALEN [HSDB]', 'Oprea1_022970', 'Angelicin, analytical standard', 'SCHEMBL376379', ""Furo(5',4',7,8)coumarin"", 'Furo[2,3-h]benzopyran-2-one', 'NIOSH/LV0940100', 'pyrano[6,5-e]benzofuran-2-one', 'DTXCID00122812', 'XDROKJSWHURZGO-UHFFFAOYSA-N', 'HMS1645D18', 'BCP29934', 'HY-N0763', '2H-Furo[2,3-H]chromen-2-one #', 'BDBM50331545', 'NSC404563', 's3892', 'AKOS006281380', 'Angelicin plus ultraviolet A radiation', 'CCG-266471', 'CS-3754', 'Furo[2,3-h]chromen-2-one(angelicin)', 'NCGC00388372-01', 'AC-33978', 'AS-35334', 'FT-0603446', 'LV09401000', 'NS00094600', 'C09060', 'EN300-6730963', 'A829042', '4-Hydroxy-5-benzofuranacrylic acid .gamma.-lactone', 'Q-100592', 'Q2849857', 'Isopsoralen pound>>2-Oxo-(2H)-furo(2,3-h)-1-benzopyran', '3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid .gamma.-lactone', '2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, .delta.-lactone', '2H-Furo(2,3-h)(1)benzopyran-2-one, plus ultraviolet A radiation', 'InChI=1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6', 'STL564561', 'A12198', 'Angelicin', 'Angelicin', '523-50-2']"	186.031694	2.582250000000001	missing	mcebio	pluskal_mce_1D1_B5_id
MPYACSQFXVMWNO-UHFFFAOYSA-N	MPYACSQFXVMWNO	CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1	CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1	Solcitinib	['Solcitinib', '1206163-45-2', 'GLPG-0778', 'GLPG0778', 'GSK-2586184', 'GSK2586184A', 'GSK2586184', 'N-(5-(4-(3,3-Dimethylazetidine-1-carbonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide', 'SolcitinibGLPG0778', 'GLPG 0778', 'GSK-2586184A', 'N-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'G154578', 'GSK 2586184', 'GLPG-0788', '3V7GQ1260K', 'G-154578', 'Solicitinib', 'Cyclopropanecarboxamide, N-(5-(4-((3,3-dimethyl-1-azetidinyl)carbonyl)phenyl)(1,2,4)triazolo(1,5-a)pyridin-2-yl)-', 'Solcitinib [USAN:INN]', 'UNII-3V7GQ1260K', 'N-{5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl}cyclopropanecarboxamide', 'Solcitinib [USAN]', 'SOLCITINIB [INN]', 'Solcitinib (USAN/INN)', 'GLPG-0778;Solcitinib', 'SOLCITINIB [WHO-DD]', 'GTPL9697', 'SCHEMBL2240393', 'CHEMBL3301606', 'MPYACSQFXVMWNO-UHFFFAOYSA-N', 'BDBM128101', 'BCP23893', 'EX-A2326', 'MFCD26960569', 's5917', 'AKOS025289798', 'compound 1 [WO2010149771]', 'CS-5204', 'SB16965', 'NCGC00484062-01', 'AC-30938', 'AS-56075', 'HY-16755', 'D10728', 'US8796457, 1', 'A892157', 'Q27258083', 'cyclopropanecarboxylic acid {5-[4-(3,3-dimethyl-azetidine-1-carbonyl)-phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl}-amide', 'cyclopropanecarboxylic acid{5-[4-(3,3-dimethyl-azetidine-1-carbonyl)-phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl}-amide', 'N-(5-(4-((3,3-DIMETHYL-1-AZETIDINYL)CARBONYL)PHENYL)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-2-YL)CYCLOPROPANECARBOXAMIDE', 'N-(5-(4-((3,3-dimethylazetidin-1-yl)carbonyl)phenyl)(1,2,4)triazolo(1,5-a)pyridin-2-yl)cyclopropanecarboxamide', 'DB-109829', 'A14405', 'GSK-2586184; GLPG-0778', 'Solcitinib', 'Solcitinib', '1206163-45-2']	389.185175	2.1972500000000004	positive	mcebio	pluskal_mce_1D1_B5_id
QYBGBLQCOOISAR-UHFFFAOYSA-N	QYBGBLQCOOISAR	Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C	Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C	1246560-33-7	['1246560-33-7', 'VS-5584', '5-(9-Isopropyl-8-methyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine', 'VS-5584 (SB2343)', 'SB2343', 'SB-2343', '5-(8-methyl-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine', 'CHEMBL3393066', 'W71J4X250V', 'VS5584', '2-Pyrimidinamine, 5-[8-methyl-9-(1-methylethyl)-2-(4-morpholinyl)-9H-purin-6-yl]-', '5-[9-Isopropyl-8-methyl-2-(morpholin-4-yl)purin-6-yl]pyrimidin-2-amine', '2-Pyrimidinamine, 5-(8-methyl-9-(1-methylethyl)-2-(4-morpholinyl)-9H-purin-6-yl)-', '5-[8-Methyl-2-(morpholin-4-yl)-9-(propan-2-yl)-9H-purin-6-yl]pyrimidin-2-amine', 'UNII-W71J4X250V', 'QYBGBLQCOOISAR-UHFFFAOYSA-N', 'SCHEMBL539098', 'GTPL8382', 'DTXSID10677328', 'EX-A288', 'VS 5584 [WHO-DD]', 'HMS3652B16', 'BCP08247', 'WZB56033', 'BDBM50059635', 'MFCD25372027', 'NSC778810', 'NSC800991', 's7016', '5-(9-isopropyl-8-methyl-2-morpholin-4-yl-9H-purin-6-yl)-pyrimidin-2-ylamine', 'AKOS024465057', 'CCG-268087', 'CS-1202', 'DB12986', 'NSC-778810', 'NSC-800991', 'SB 2343', 'SB16877', 'NCGC00386370-03', 'NCGC00386370-06', 'AC-33121', 'AS-80075', 'HY-16585', 'FT-0700143', 'NS00073089', 'SW220201-1', 'A857790', 'J-690096', 'Q27089164', 'Z2235802244', '5-(8-METHYL-9-(1-METHYLETHYL)-2-(4-MORPHOLINYL)-9H-PURIN-6YL)-2-PYRIMIDINAMINE', '5-[8-Methyl-9-(1-methylethyl)-2-(4-morpholinyl)-9H-purin-6-yl]-2-pyrimidinamine', 'DA-46738', '1246560-33-7', 'VS-5584', '1246560-33-7']	354.191657	-0.0329499999999995	positive	mcebio	pluskal_mce_1D1_B5_id
QPCDCPDFJACHGM-UHFFFAOYSA-N	QPCDCPDFJACHGM	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	Pentetic acid	"['Pentetic acid', 'diethylenetriaminepentaacetic acid', '67-43-6', 'DTPA', 'Detapac', 'Detarex', 'Titriplex V', 'Perma kleer', 'Monaquest CAI', 'Hamp-Ex Acid', 'Penthanil', 'Dabeersen 503', 'CHEL 330 acid', 'Diethylenetriamine Pentaacetic Acid', 'Pentacarboxymethyldiethylenetriamine', 'Chel DTPA', 'Dissolvine D', 'Acidum penteticum', 'H5dtpa', '(Diethylenetrinitrilo)pentaacetic acid', 'Pentetate', 'Penthamil', 'Acido pentetico', 'Acide pentetique', ""Diethylenetriamine-N,N,N',N'',N''-pentaacetic acid"", 'DTP-A', '1,1,4,7,7-Diethylenetriaminepentaacetic acid', 'DETPA', 'NSC 7340', 'Diethylene triamine pentaacetic acid', 'Glycine, N,N-bis(2-(bis(carboxymethyl)amino)ethyl)-', 'Monaquest', 'Diethylenetriaminepentacetic acid', '2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid', 'NSC-7340', 'EINECS 200-652-8', 'UNII-7A314HQM0I', '3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)-', 'BRN 1810219', 'NANODTPA', '7A314HQM0I', 'Acide pentetique [INN-French]', 'Acido pentetico [INN-Spanish]', 'Acidum penteticum [INN-Latin]', 'N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine', 'N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine', 'DTXSID2023434', 'CHEBI:35739', 'Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-', 'NSC7340', '(Diethylenetriamine)pentaacetic acid', 'Chel 330', 'Acetic acid, ((carboxymethylimino)bis(ethylenenitrilo))tetra-', 'MFCD00004289', 'N,N-Bis(2-(bis(carboxymethyl)amino)ethyl)glycine', 'N,N-Bis(2-(bis-(carboxymethyl)amino)ethyl)-glycine', ""2,2'-(Carboxymethylimino)bis(ethyliminodiessigsaeure)"", 'NANODTPA COMPONENT DTPA', ""Acetic acid, 2,2',2'',2'''-(((carboxymethyl)imino)bis(2,1-ethanediylnitrilo))tetrakis-"", 'DTXCID603434', '(((Carboxymethyl)imino)bis(ethylenenitrilo))tetraacetic acid', 'EC 200-652-8', 'diethylenetriaminepentaacetate', '4-04-00-02454 (Beilstein Handbook Reference)', ""N,N,N',N'',N''-diethylenetriaminepentaacetic acid"", 'Pentetic acid [USAN:USP:INN:BAN]', 'Diethylenetriaminepentaacetic acid;DTPA', 'NANODTPA ZN-DTPA COMPONENT DTPA', 'CAS-67-43-6', 'NANO-DTPA CAPSULE COMPONENT DTPA', 'NCGC00015360-05', '2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetic acid', 'Pentaind', ""2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid"", 'PENTETIC ACID (II)', 'PENTETIC ACID [II]', 'N,N-Bis(2-[bis(carboxymethyl)amino]ethyl)glycine', 'Penthamil (VAN)', 'PENTETIC ACID (MART.)', 'PENTETIC ACID [MART.]', 'Acide pentetique (INN-French)', 'Acido pentetico (INN-Spanish)', 'Acidum penteticum (INN-Latin)', 'PENTETIC ACID (USP-RS)', 'PENTETIC ACID [USP-RS]', '[[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic acid', '[[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]', 'Pentetic acid (USAN:USP:INN:BAN)', 'PENTETIC ACID (USP MONOGRAPH)', 'PENTETIC ACID [USP MONOGRAPH]', 'Diethylenetriaminepentaacetic acid, 99%', ""2,2',2'',2'''-((((Carboxymethyl)azanediyl)bis(ethane-2,1-diyl))bis(azanetriyl))tetraacetic acid"", 'SR-01000075826', 'Acetic acid, [(carboxymethylimino)bis(ethylenenitrilo)]tetra-', 'pentetic-acid', '(((carboxymethyl)imino)bis(1,2-ethanediylnitrilo)tetraacetic acid)', 'Diethylenetriaminepentaaceticacid', ""Acetic acid, 2,2',2'',2'''-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-"", 'Pentaacetic Acid, Diethylenetriamine', 'Penta(carboxymethyl)diethylenetriamine', 'Pentetic acid; DTPA', 'N-Carboxymethyliminobis(ethylenenitrilo)tetra(acetic acid)', 'Plexene D (Salt/Mix)', 'Syntron C (Salt/Mix)', 'Kiresuto P (Salt/Mix)', 'Tetralon B (Salt/Mix)', 'Prestwick0_000941', 'Prestwick1_000941', 'Prestwick2_000941', 'Prestwick3_000941', 'Lopac-D-6518', 'PENTETATE [VANDF]', 'Chel 330 (Salt/Mix)', 'CHEMBL780', 'Pentetic acid (USP/INN)', 'PENTETIC ACID [MI]', 'PENTETIC ACID [INN]', 'Lopac0_000431', 'SCHEMBL17138', 'BSPBio_000902', 'PENTETIC ACID [INCI]', 'PENTETIC ACID [USAN]', 'PENTETIC ACID [VANDF]', 'SPBio_003061', 'BPBio1_000994', 'PENTETIC ACID [WHO-DD]', '(Carboxymethylimino)bis(ethylenenitrilo)tetraacetic acid', 'V09AX01', 'V09CA01', 'BDBM610684', 'HMS1570N04', 'HMS2094E03', 'HMS2097N04', 'HMS3261G04', 'HMS3714N04', 'Pharmakon1600-01506082', 'HY-B1335', 'US10624871, Compound 12', 'Tox21_110131', 'Tox21_500431', 'AC-333', 'NSC759314', 's4824', 'WLN: QV1N1VQ2N1VQ2N1VQ1VQ', 'AKOS005446652', 'Tox21_110131_1', 'CCG-204523', 'DB14007', 'LP00431', 'NSC-759314', 'SDCCGSBI-0050416.P003', 'NCGC00015360-01', 'NCGC00015360-02', 'NCGC00015360-03', 'NCGC00015360-04', 'NCGC00015360-06', 'NCGC00015360-08', 'NCGC00015360-09', 'NCGC00015360-12', 'NCGC00093852-01', 'NCGC00093852-02', 'NCGC00093852-03', 'NCGC00261116-01', 'VS-01284', 'SBI-0050416.P002', '1,4,7,7-Diethylenetriaminepentaacetic acid', 'AB00375916', 'CS-0013088', 'D0504', 'EU-0100431', 'FT-0624901', 'NS00007493', 'D 6518', 'D05422', 'Diethylenetriaminepentaacetic acid, p.a., 99%', 'EN300-199939', 'AB00375916-04', 'AB00375916_05', 'DIETHYLENETRIAMINE PENTAACETIC ACID [VANDF]', ""Diethylenetriamine-N,N',N'',N''-pentaacetic acid"", ""diethylenetriamine-n,n,n',n',n''-pentaacetic acid"", 'Glycine,N-bis[2-[bis(carboxymethyl)amino]ethyl]-', 'Q416487', 'N,N-bis {2-[bis(carboxymethyl)amino]ethyl}glycine', 'SR-01000075826-1', 'SR-01000075826-4', 'BRD-K40621224-001-01-8', 'Diethylenetriaminepentaacetic acid, >=98% (titration)', 'Diethylenetriaminepentaacetic acid, >=99% (titration)', 'N, {N-Bis[2-[bis(carboxymethyl)amino]ethyl]glycine}', 'Glycine, {N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-}', '3,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)-', ""DIETHYLENETRIAMINE- N,N,N',N',N''-PENTAACETIC ACID"", ""DTPA, Diethylenetriamine-N,N,N',N'',N''-pentaacetic acid"", '(((Carboxymethyl)imino)bis(ethylenenitrilo))-tetraacetic acid', '{[[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic} acid', 'Acetic acid, {[(carboxymethylimino)bis(ethylenenitrilo)]tetra-}', 'Pentetic acid, United States Pharmacopeia (USP) Reference Standard', ""Acetic acid,2',2'',2'''-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-"", '1004765-76-7', ""2,2',2'',2'''-(2,2'-(carboxymethylazanediyl)bis(ethane-2,1-diyl)bis(azanetriyl))tetraacetic acid"", 'DTPA (Pentetic Acid)', 'BBL002988', 'STK373226', '80529-93-7', 'Gadopentetic acid', 'pentetate(3-)', 'H2dtpa', 'H2dtpa(3-)', 'CHEBI:35752', 'BDBM233150', 'dihydrogen diethylenetriaminepentaacetate', 'Q27116579', '(bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate', '2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate', 'Gd-DTPA; gadolinium complex', 'Pentetic acid', 'Gadopentetic acid', '80529-93-7']"	393.138344	-2.684599999999993	missing	mcebio	pluskal_mce_1D1_B5_id
RBAHIIPVJVMACF-UHFFFAOYSA-N	RBAHIIPVJVMACF	Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ncc(F)cc2)n1	Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ncc(F)cc2)n1	Auglurant	['Auglurant', '1396337-04-4', 'N-(5-fluoropyridin-2-yl)-6-methyl-4-(pyrimidin-5-yloxy)picolinamide', 'VU0424238', 'GRN8X62ZW2', '2-PyridinecarboxaMide, N-(5-fluoro-2-pyridinyl)-6-Methyl-4-(5-pyriMidinyloxy)-', 'CHEMBL2386850', 'VU238', 'VU 238', 'VU 0424238', 'N-(5-Fluoro-2-pyridinyl)-6-methyl-4-(5-pyrimidinyloxy)-2-pyridinecarboxamide', 'N-(5-fluoropyridin-2-yl)-6-methyl-4-pyrimidin-5-yloxypyridine-2-carboxamide', 'UNII-GRN8X62ZW2', 'SCHEMBL12499337', 'RBAHIIPVJVMACF-UHFFFAOYSA-N', 'EX-A2936', 'BDBM50257064', 'MFCD28386341', 'AKOS032947036', 'HY-16617', 'MS-24851', 'CS-0009173', 'YU-0424238', 'J3.655.475D', '2-PyridinecarboxaMide,N-(5-fluoro-2-pyridinyl)-6-Methyl-4-(5-pyriMidinyloxy)-', 'Auglurant', 'Auglurant', '1396337-04-4']	325.097503	1.34387	positive	mcebio	pluskal_mce_1D1_B5_id
GYNMVDMBFKGCCR-QGZVFWFLSA-N	GYNMVDMBFKGCCR	Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O	Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O	MA-0204	['MA-0204', '2095128-17-7', 'CHEMBL4649683', '(R)-3-methyl-6-(2-((5-methyl-2-(4-(trifluoromethoxy)phenyl)-1H-imidazol-1-yl)methyl)phenoxy)hexanoic acid', 'SCHEMBL18704366', 'GYNMVDMBFKGCCR-QGZVFWFLSA-N', 'EX-A2795', 'VID12817', 'BDBM50539514', 'AKOS040742060', 'AC-35612', 'MS-28838', 'HY-114739', 'CS-0064227', 'C91195', '(3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid', 'MA-0204', 'MA-0204', '2095128-17-7']	476.192292	4.660960000000004	both	mcebio	pluskal_mce_1D1_B5_id
QXTWSUQCXCWEHF-JXMROGBWSA-N	QXTWSUQCXCWEHF	Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12	Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12	AFN-1252	['AFN-1252', '620175-39-5', 'API-1252', 'Debio 1452', 'API 1252', 'DEBIO1452', 'afabicin desphosphono', 'DEBIO-1452', '(E)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylamide', 'T3O718IKKM', 'CHEMBL1652621', 'AFN-1252(Debio 1452)', '(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide', '2-Propenamide, N-methyl-N-((3-methyl-2-benzofuranyl)methyl)-3-(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-3-yl)-, (2E)-', 'AFN-12520000', 'UNII-T3O718IKKM', 'API-1252;Debio 1452', 'QXTWSUQCXCWEHF-JXMROGBWSA-N', 'SCHEMBL724936', 'SCHEMBL724937', 'GTPL10755', 'AFN1252', 'DTXSID10211069', 'AFN 1252', 'BCP19135', 'VZA17539', 'BDBM50052244', 'AKOS037645003', 'DB12658', 'NCGC00485479-01', 'AC-36975', 'AS-56008', 'HY-16911', 'NS00072291', 'C75910', 'A901058', 'Q27289625', 'AFK-1252', 'API-1252; Debio 1452', 'AFN-1252', 'AFN-1252', '620175-39-5']	375.158292	2.6648500000000013	both	mcebio	pluskal_mce_1D1_B5_id
BQBSHJUQVIWEFM-UHFFFAOYSA-N	BQBSHJUQVIWEFM	CN(CCc1cc(Cl)c(Cl)cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1	CN(CCc1cc(Cl)c(Cl)cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1	133229-23-9	['133229-23-9', '1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol', 'RV6721I4H5', 'N-(4-(3-((2-(3,4-Dichlorophenyl)ethyl)methylamino)-2-hydroxypropoxy)phenyl)methanesulfonamide', 'N-(4-(3-((3,4-dichlorophenethyl)(methyl)amino)-2-hydroxypropoxy)phenyl)methanesulfonamide', 'Methanesulfonamide, N-(4-(3-((2-(3,4-dichlorophenyl)ethyl)methylamino)-2-hydroxypropoxy)phenyl)-', 'Msaph-2ClPhEA-2-propanol', 'Bio2_000288', 'N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide', 'CBiol_001738', 'BSPBio_001568', 'KBioGR_000288', 'KBioSS_000288', 'CHEMBL43527', 'UNII-RV6721I4H5', 'SCHEMBL9655059', 'CHEBI:91532', 'KBio2_000288', 'KBio2_002856', 'KBio2_005424', 'KBio3_000575', 'KBio3_000576', 'DTXSID10928009', 'Bio1_000024', 'Bio1_000513', 'Bio1_001002', 'Bio2_000768', 'HMS1791O10', 'HMS1989O10', 'AC-115', 'IDI1_034038', 'NCGC00024837-02', 'NCGC00024837-03', 'NCGC00024837-04', 'BRD-A11813248-001-02-8', 'BRD-A11813248-003-01-6', 'Q27163366', 'N-[4-(3-{[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-amino}-2-hydroxy-propoxy)-phenyl]-methanesulfonamide', 'N-[4-(3-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamide', 'AM-92016', '133229-11-5', 'AM-92016 (hydrochloride)', 'AM 92016 HYDROCHLORIDE', 'AM92016Hydrochloride', 'AM-92016 hydrochloride', '1-(4-methanesulfonamidophenoxy)-3-(n-methyl-3,4-dichlorophenylethylamino)-2-propanol hydrochloride', 'N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride', 'N-(4-(3-((3,4-Dichlorophenethyl)(methyl)amino)-2-hydroxypropoxy)phenyl)methanesulfonamide hydrochloride', 'AM 92016', 'BCP31856', 'AKOS024458673', 'AS-57284', 'HY-101253', 'CS-0021041', 'D93841', 'SR-01000597886', 'J-011410', 'SR-01000597886-1', 'AM-92016 HCl; AM 92016 HCl; AM92016 HCl; AM92016 hydrochloride', 'N-(4-(3-((3,4-Dichlorophenethyl)(methyl)amino)-2-hydroxypropoxy)phenyl)methanesulfonamidehydrochloride', 'N-[4-(3-{[2-(3,4-DICHLOROPHENYL)ETHYL](METHYL)AMINO}-2-HYDROXYPROPOXY)PHENYL]METHANESULFONAMIDE HYDROCHLORIDE', '133229-23-9', 'AM-92016 (hydrochloride)', '133229-11-5']	446.083384	2.3813700000000004	both	mcebio	pluskal_mce_1D1_B6_id
HLWURFKMDLAKOD-UHFFFAOYSA-N	HLWURFKMDLAKOD	COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1	COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1	Gefapixant	['Gefapixant', '1015787-98-0', 'AF-219', 'Gefapixant [USAN]', 'Benzenesulfonamide, 5-[(2,4-diamino-5-pyrimidinyl)oxy]-2-methoxy-4-(1-methylethyl)-', 'RO4926219', 'RG-1646', 'Ro-4926219', '6K6L7E3F1L', 'R-1646', 'AF219', 'RG1646', '5-[(2,4-diaminopyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzene-1-sulfonamide', 'MK-7264;AF-219', 'R1646', '5-((2,4-diaminopyrimidin-5-yl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide', '5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide', '5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide', 'Benzenesulfonamide, 5-((2,4-diamino-5-pyrimidinyl)oxy)-2-methoxy-4-(1-methylethyl)-', 'Lyfnua', '5-((2,4-Diamino-5-pyrimidinyl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide', '5-[(2,4-Diamino-5-pyrimidinyl)oxy]-4-isopropyl-2-methoxybenzenesulfonamide', '5-[(2,4-diaminopyrimidin-5-yl)oxy]-4-isopropyl-2-methoxybenzenesulfonamide', '5-((2,4-Diaminopyrimidin-5-yl)oxy)-2-methoxy-4-(propan-2-yl)benzenesulfonamide', '5-[(2,4-Diaminopyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzenesulfonamide', 'GEFAPIXANT [INN]', 'Gefapixant (USAN/INN)', 'GEFAPIXANT [WHO-DD]', 'UNII-6K6L7E3F1L', 'GTPL9540', 'SCHEMBL1493905', 'CHEMBL3716057', 'C14H19N5O4S', 'HLWURFKMDLAKOD-UHFFFAOYSA-N', 'DTXSID401337212', 'AMY27911', 'BCP26079', 'EX-A2788', 'Gefapixant(AF-219,MK-7264)', 'BDBM50533006', 'Gefapixant(AF-219,MK-7264)?', 'MFCD24539325', 's6664', 'AKOS037515637', 'DB15097', 'AF-219; MK-7264', 'AC-35643', 'AS-78086', 'BM170818', 'SY282739', 'HY-101588', 'CS-0021727', 'RO 4926219', 'D11349', 'EN300-345539', 'A934898', 'Z2751991970', '5-(2,4-diamino-pyrimidin-5-yloxy)-4-isopropyl-2-methoxy-benzenesulfonamide', 'AF9', 'J3.556.891C', '2-Methoxy-4-isopropyl-5-(2,4-diamino-5-pyrimidinyloxy)benzenesulfonamide', 'MK-7264; AF-219', 'Gefapixant', 'Gefapixant', '1015787-98-0']	353.115775	-1.098469999999999	both	mcebio	pluskal_mce_1D1_B6_id
KLHOCHQJHXNKAS-UHFFFAOYSA-N	KLHOCHQJHXNKAS	Cc1c(NC(=O)c2cc3c(cc2)nc(OCCN2CCCC2)cc3)cc(NC(=O)c2cc3c(cc2)OCCO3)cc1	Cc1c(NC(=O)c2cc3c(cc2)nc(OCCN2CCCC2)cc3)cc(NC(=O)c2cc3c(cc2)OCCO3)cc1	CCT251236	['CCT251236', '1693731-40-6', 'N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)-2-(2-(pyrrolidin-1-yl)ethoxy)quinoline-6-carboxamide', 'CHEMBL4087666', 'N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-2-(2-pyrrolidin-1-ylethoxy)quinoline-6-carboxamide', 'N-[5-(2,3-dihydro-1,4-benzodioxine-6-amido)-2-methylphenyl]-2-[2-(pyrrolidin-1-yl)ethoxy]quinoline-6-carboxamide', 'SCHEMBL16621340', 'BCP20805', 'EX-A1634', 'BDBM50234078', 'AKOS032960464', 'CCT 251236', 'CS-6956', 'AC-36147', 'BC168608', 'MS-30100', 'HY-101026', 'A903377', 'CCT-251236', 'CCT251236', 'CCT251236', '1693731-40-6']	552.23727	2.55262	both	mcebio	pluskal_mce_1D1_B6_id
SRNQPYBWRIETFQ-XKBZYTNZSA-N	SRNQPYBWRIETFQ	CC(O)C(N)c1nnc(C(CCC(N)=O)NC(=O)NC(CO)C(=O)O)o1	C[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1	PD-1-IN-17	['PD-1-IN-17', '1673560-66-1', 'PD-1-IN-17 free base', 'PD1-IN-1', '(2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid', '(S)-2-(3-((S)-4-Amino-1-(5-((1S,2R)-1-amino-2-hydroxypropyl)-1,3,4-oxadiazol-2-yl)-4-oxobutyl)ureido)-3-hydroxypropanoic acid', 'CHEMBL4458504', 'SCHEMBL19450456', 'EX-A4358', 'PD-1-IN-17?', 'AKOS040733979', 'AC-37062', 'MS-26046', 'HY-101097', 'CS-0020822', 'PD-1-IN-17', 'PD-1-IN-17', '1673560-66-1']	374.154997	-2.607919999999997	both	mcebio	pluskal_mce_1D1_B6_id
HYCMOIGNYNCMRH-APIYUPOTSA-N	HYCMOIGNYNCMRH	CCC1C(O)C2C3CCC(C(C)CCO)C3(C)CCC2C2(C)CCC(O)CC12	CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12	BAR502	['BAR502', '1612191-86-2', 'BAR 502', 'BAR-502', 'CHEMBL3342086', '(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol', '(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-((R)-4-hydroxybutan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol', 'SCHEMBL21813286', 'EX-A1734', 'BDBM50028027', 'AKOS032947034', 'CS-6892', 'HY-101273', '6alpha-Ethyl-24-nor-5beta-cholane-3alpha,7alpha,23-triol', 'BAR502', 'BAR502', '1612191-86-2']	392.329045	4.631600000000005	missing	mcebio	pluskal_mce_1D1_B6_id
CZRCFAOMWRAFIC-UHFFFAOYSA-N	CZRCFAOMWRAFIC	CCCCCCCCCCCCCCOc1ccc(C(=O)O)o1	CCCCCCCCCCCCCCOc1ccc(C(=O)O)o1	TOFA	['TOFA', '54857-86-2', '5-(Tetradecyloxy)-2-furoic acid', 'Olumacostat', '5-Tetradecyloxy-2-furonic acid', 'RMI-14514', '5-(Tetradecyloxy)-2-furancarboxylic acid', '2-Furancarboxylic acid, 5-(tetradecyloxy)-', '5-tetradecoxyfuran-2-carboxylic acid', '5-(tetradecyloxy)furan-2-carboxylic acid', 'RMI 14,514', 'AC-8632', 'TOFA (5-(Tetradecyloxy)-2-furoic acid)', 'BI12FRY055', 'CHEBI:77936', 'RMI14514', 'RMI-14,514', 'RMI14514;MDL14514', 'Rmi 14514', 'MDL 14514', 'BRN 0539681', 'UNII-BI12FRY055', '5-Tetradecyloxy-furan-2-carboxylic acid', 'COMPOUND SUMMARY', '5-(tetradecyloxy)furoic acid', 'SCHEMBL543676', '5-tetradecyloxy-2-furoic acid', 'GTPL5280', 'CHEMBL1562779', 'TOFA, RMI 14514', 'DTXSID60203338', 'CZRCFAOMWRAFIC-UHFFFAOYSA-N', 'HMS3649D14', 'HMS3743I11', 'HMS3874J13', 'SRCT-03743', 'AMY39894', 'BCP20578', 'EX-A1198', 'MDL14514', 'TOFA, >=98% (HPLC)', 'KD-023', 'MFCD01726059', 's6690', 'AKOS015994758', 'CS-6290', 'SB17381', 'SS-4313', 'NCGC00165908-01', 'NCGC00165908-02', 'AC-35468', 'HY-101068', 'TOFA - CAS 54857-86-2', 'FT-0769937', 'NS00018682', 'SR-01000946703', 'SR-01000946703-1', 'Q27089005', '5- (tetradecyloxy)-2-furoic acid', 'DA-04971', 'RMI14514; MDL14514', 'TOFA', 'TOFA', '54857-86-2']	324.23006	5.540580000000005	missing	mcebio	pluskal_mce_1D1_B6_id
GKDRMWXFWHEQQT-UHFFFAOYSA-N	GKDRMWXFWHEQQT	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	Fostamatinib	['Fostamatinib', '901119-35-5', 'R788', 'Fostamatinib (R788)', 'Tavlesse', 'R788 compound', 'Tavalisse', 'R-935788 Free acid', 'Fostamatinib(R788)', 'R-788 Free acid', 'R935788 FREE ACID', 'R788 FREE ACID', 'R 788', 'R-788', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'UNII-SQ8A3S5101', 'R 788 compound', 'Fostamatinib [USAN]', 'SQ8A3S5101', 'R7935788', 'Fostamatinib (USAN)', '2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-', '(6-((5-FLUORO-2-((3,4,5-TRIMETHOXYPHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-PYRIDO(3,2-B)(1,4)OXAZIN-4-YL)METHYL DIHYDROGEN PHOSPHATE', '[6-({5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}amino)-2,2-Dimethyl-3-Oxo-2,3-Dihydro-4h-Pyrido[3,2-B][1,4]oxazin-4-Yl]methyl Dihydrogen Phosphate', 'Fostamatinib [USAN:INN]', 'fostamatinibum', 'R-935788', '2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-', 'R788 (Fostamatinib)', 'FOSTAMATINIB [MI]', 'FOSTAMATINIB [INN]', 'FOSTAMATINIB [WHO-DD]', 'GTPL7796', 'SCHEMBL1201371', 'CHEMBL2103830', 'EX-A108', 'GKDRMWXFWHEQQT-UHFFFAOYSA-N', 'BCPP000226', 'DTXSID401009170', 'HMS3651H09', 'BCP01871', 'BDBM50431381', 'HY-13038A', 'MFCD16628163', 'NSC800102', 's2625', 'AKOS025404920', 'AM81257', 'BCP9000704', 'CCG-270128', 'DB12010', 'NSC-800102', 'PB25570', 'NCGC00346622-01', 'NCGC00346622-02', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxo-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'AC-30126', 'AS-56399', 'FT-0699180', 'NS00072506', 'SW219234-1', 'D09347', 'A857764', 'EN300-20332957', 'J-517972', 'Q5473550', 'Z2235801948', 'R788;R7935788;R 788;R 7935788;R-788;R-7935788', '(6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl dihydrogen phosphate', '(6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-3-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)methyl dihydrogen phosphate', '[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[2,3-e][1,4]oxazin-4-yl]methyl dihydrogen phosphate', '{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxy}phosphonic acid', '2RC', '6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-2h-pyrido(3,2-b)-1,4-oxazi n-3(4h)-one', '6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'R 788; 6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', '1025687-58-4', 'Fostamatinib Disodium', 'R788(Disodium)', 'Fostamatinib', 'Fostamatinib Disodium', '1025687-58-4']	580.148291	-0.6581899999999985	both	mcebio	pluskal_mce_1D1_B6_id
PURKAOJPTOLRMP-UHFFFAOYSA-N	PURKAOJPTOLRMP	CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1	CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1	Ivacaftor	['Ivacaftor', '873054-44-5', 'VX-770', 'Kalydeco', 'Ivacaftor (VX-770)', 'N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide', 'VX 770', 'ivacaftorum', 'CHEBI:66901', 'N-[2,4-Bis(tert-butyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-3-quinolinecarboxamide', 'UNII-1Y740ILL1Z', 'Ivacaftor-d18', '1Y740ILL1Z', '1413431-05-6', 'Ivacaftor (4-tertbutyl-d9)', '3-Quinolinecarboxamide, N-(2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl)-1,4-dihydro-4-oxo-', 'DTXSID00236281', 'ORKAMBI COMPONENT IVACAFTOR', 'SYMKEVI COMPONENT IVACAFTOR', 'TRIKAFTA COMPONENT IVACAFTOR', 'N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide', 'IVACAFTOR COMPONENT OF ORKAMBI', 'MFCD17171361', 'IVACAFTOR COMPONENT OF TRIKAFTA', 'N-(2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide', '3-Quinolinecarboxamide, N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-', 'Kalydeco (TN)', 'Ivacaftor [USAN]', 'Ivacaftor [USAN:INN]', 'N-[2,4-Bis(1,1-dimethylethyl)-5-hydroxyphenyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide', 'C24H28N2O3', 'VX7', 'IVACAFTOR [INN]', 'IVACAFTOR [MI]', 'Ivacaftor (USAN/INN)', 'IVACAFTOR [VANDF]', 'IVACAFTOR [WHO-DD]', 'MLS006011119', 'SCHEMBL351373', 'GTPL4342', 'IVACAFTOR [ORANGE BOOK]', 'VX-770, Ivacaftor, Kalydeco', 'CHEMBL2010601', 'DTXCID00158772', 'EX-A441', 'R07AX02', 'PURKAOJPTOLRMP-UHFFFAOYSA-N', 'BCPP000199', 'HMS3654E10', 'HMS3744K05', 'BCP19794', 'BDBM50032693', 's1144', 'AKOS015994762', 'AKOS032950001', 'BCP9000799', 'CCG-268562', 'CS-0497', 'DB08820', 'EX-7211', 'LE-0002', 'SB16815', 'NCGC00242480-01', 'NCGC00242480-03', 'AC-28324', 'HY-13017', 'SMR004702900', 'SY067891', 'FT-0696681', 'NS00009974', 'SW219620-1', 'A25626', 'D09916', 'AB01565806_02', 'EN300-7400944', 'Q6095693', 'Z2146566713', 'CTP-656; CTP-656; CTP-656; d9-ivacaftor;VX-561', 'Cystic Fibrosis Transmembrane Conductance Regulator Potentiator', 'N-(5-hydroxy-2,4-ditert-butyl-phenyl)-4-oxo-1H-quinoline-3-carboxamide', 'N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide', 'N-(5-Hydroxy-2,4-bis(2-methyl-2-propanyl)phenyl]-4-oxo-1,4-dihydro-3-quinolinecarboxamide', 'N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxoquinoline-3-carboxamide', '1134822-00-6', 'Ivacaftor;N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide;Ivacaftor', 'VX770', 'VX-770 - Ivacaftor', 'EC-000.2478', 'Ivacaftor', 'Ivacaftor', '873054-44-5']	392.209993	4.545320000000003	both	mcebio	pluskal_mce_1D1_B6_id
OPIKUXLJQFYMSC-UHFFFAOYSA-N	OPIKUXLJQFYMSC	CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1	CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1	ADL-5859	"['ADL-5859', '850305-06-5', 'ADL5859', 'UNII-FA554TW3UP', ""Benzamide, N,N-diethyl-4-(5-hydroxyspiro(2H-1-benzopyran-2,4'-piperidin)-4-yl)-"", 'ADL 5859', 'FA554TW3UP', ""N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidin]-4-yl)benzamide"", 'CHEMBL494480', ""N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide"", 'PF-04856880', 'SCHEMBL467481', 'GTPL9004', 'BDBM50252954', 'AKOS040745490', 'SB19530', 'compound 20 [PMID: 18788723]', 'NCGC00346641-01', 'NCGC00346641-02', 'NCGC00346641-07', 'FT-0760130', 'Q27074314', ""N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4''-piperidine]-4-yl)benzamide"", ""N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl) benzamide"", ""N,N-Diethyl-4-(5-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-4-yl)benzamide"", 'DB-076207', '850173-95-4', 'ADL-5859', 'ADL-5859', '850173-95-4']"	392.209993	2.7315500000000013	both	mcebio	pluskal_mce_1D1_B6_id
AMBZHNVCLPHAKA-NSJFVGFPSA-N	AMBZHNVCLPHAKA	COc1c(C=Cc2cc(C=Cc3ccc4cc[nH]c4c3)n[nH]2)ccc(OCc2ccccn2)c1	COc1c(/C=C/c2cc(/C=C/c3ccc4cc[nH]c4c3)n[nH]2)ccc(OCc2ccccn2)c1	PE859	['PE859', '1402727-29-0', 'CHEMBL3953399', '6-((E)-2-(5-((E)-2-methoxy-4-(pyridin-2-ylmethoxy)styryl)-1H-pyrazol-3-yl)vinyl)-1H-indole', '6-((E)-2-(3-((E)-2-Methoxy-4-(pyridin-2-ylmethoxy)styryl)-1h-pyrazol-5-yl)vinyl)-1h-indole', 'SCHEMBL13467316', 'SCHEMBL15474781', '6-[(1E)-2-{3-[(1E)-2-{2-methoxy-4-[(pyridin-2-yl)methoxy]phenyl}ethenyl]-1H-pyrazol-5-yl}ethenyl]-1H-indole', 'BCP29187', 'CGC72729', 'EX-A1441', 'BDBM50198624', 'PE-859', 'AKOS030524629', 'AKOS037515531', 'CS-6428', 'BS-15351', 'HY-12662', 'C72600', 'A907367', '6-(2-(3-(2-methoxy-4-(pyridin-2-ylmethoxy)styryl)-1H-pyrazol-5-yl)vinyl)-1H-indole', '6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-indole', 'GT-863', 'PE-859;PE 859', 'J3.589.738K', 'PE859', 'PE859', '1402727-29-0']	448.189926	4.587610000000002	missing	mcebio	pluskal_mce_1D1_B6_id
HHCYCBKPWYJVEB-UHFFFAOYSA-N	HHCYCBKPWYJVEB	O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1	O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1	MCHr1 antagonist 2	['MCHr1 antagonist 2', '863115-70-2', 'MCH-R1 antagonist 22', 'CHEMBL214731', 'N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide', 'n-(1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl)-6-fluoro-4-oxochromene-2-carboxamide', 'SCHEMBL6337941', 'BCP33948', 'EX-A4555', 'BDBM50197113', 'AKOS040733686', 'MS-27458', 'HY-100321', 'CS-0018472', 'N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-4-oxo-4H-chromene-2-carboxamide', 'N-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-yl)-6-fluoro-4-oxo-4H-chromene-2-carboxamide', 'MCHr1 antagonist 2', 'MCHR1 antagonist 2', '863115-70-2']	424.14345	2.492430000000001	positive	mcebio	pluskal_mce_1D1_B7_id
CQXADFVORZEARL-UHFFFAOYSA-N	CQXADFVORZEARL	C1COC(NC(C2CC2)C2CC2)=N1	C1COC(NC(C2CC2)C2CC2)=N1	Rilmenidine	['Rilmenidine', '54187-04-1', 'Oxaminozoline', 'Hyperium', 'N-(Dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine', 'Rilmenidine [INN]', 'N-(Dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine', 'Rilmenidia [Spanish]', 'Rilmenidinum [Latin]', '2-Oxazolamine, N-(dicyclopropylmethyl)-4,5-dihydro-', 'CHEBI:8862', 'Oxazolidine, 2-((dicyclopropylmethyl)imino)-', 'P67IM25ID8', 'DTXSID3045194', 'Rilmenidine (INN)', 'NSC664312', 'NCGC00015884-09', 'CAS-54187-04-1', 'NSC 664312; Oxaminozoline; Rilmenidene;S 3341', 'DTXCID1025194', 'SR-01000002992', 'EINECS 259-021-0', 'S 3341', 'BRN 1211287', 'UNII-P67IM25ID8', 'Hyperium (TN)', 'Methylamine, 1,1-dicyclopropyl-N-(2-oxazolinyl)-', '2-Oxazolamine, 4,5-dihydro-N-(dicyclopropylmethyl)-', 'Tocris-0790', 'ARSENICTRIFLUORIDE', 'Lopac-R-134', 'RILMENIDINE [MI]', 'Prestwick0_000982', 'Prestwick1_000982', 'Prestwick2_000982', 'Prestwick3_000982', 'Lopac0_001104', 'BSPBio_001043', 'RILMENIDINE [WHO-DD]', 'SCHEMBL114420', 'SPBio_002944', 'BPBio1_001149', 'CHEMBL289480', 'CQXADFVORZEARL-UHFFFAOYSA-N', 'HMS2089G15', 'HMS3263M10', 'Tox21_110254', 'Tox21_501104', 'BDBM50070328', 'MFCD00865924', '2-(dicyclopropylmethylamino) oxazoline', 'AKOS006273431', 'Tox21_110254_1', 'AB07513', 'CCG-205180', 'DB11738', 'LP01104', 'NSC-664312', 'SDCCGSBI-0051073.P002', 'NCGC00015884-01', 'NCGC00015884-02', 'NCGC00015884-03', 'NCGC00015884-04', 'NCGC00015884-05', 'NCGC00015884-06', 'NCGC00015884-07', 'NCGC00015884-08', 'NCGC00015884-10', 'NCGC00015884-11', 'NCGC00015884-13', 'NCGC00015884-19', 'NCGC00021689-02', 'NCGC00021689-04', 'NCGC00021689-05', 'NCGC00021689-06', 'NCGC00261789-01', '(N-dicyclopropylmethyl)-amino-2-oxazoline', 'NCI60_022181', 'SY267932', 'HY-100490', 'AB00514648', 'CS-0019423', 'EU-0101104', 'FT-0630668', 'NS00017270', 'R-134', 'D08482', 'AB00513728-09', 'EN300-8092697', 'A830020', 'L001230', 'Q967973', 'N-(Dicyclopropylmethyl)-4,5-dihydro-2-oxazolamine;', 'SR-01000002992-3', 'SR-01000002992-4', 'W-105661', 'N-(dicyclopropylmethyl)-4,5-dihydrooxazol-3-ium-2-amine', 'N-(Dicyclopropylmethyl)-N-(4,5-dihydro-1,3-oxazol-2-yl)amine', 'DB-052512', '207572-68-7', 'Rilmenidine (hemifumarate)', 'HMS3266F10', 'NSC 664312 hemifumarate; Oxaminozoline hemifumarate; Rilmenidene hemifumarate;S 3341 hemifumarate', 'Rilmenidine', 'Rilmenidine (hemifumarate)', '207572-68-7']	180.126263	1.1507999999999994	positive	mcebio	pluskal_mce_1D1_B7_id
SRBJWIBAMIKCMV-GFCCVEGCSA-N	SRBJWIBAMIKCMV	CC(CN(C)C)Oc1nc(Nc2ncc3c(Cl)cccc3c2)cnc1C#N	C[C@H](CN(C)C)Oc1nc(Nc2ncc3c(Cl)cccc3c2)cnc1C#N	SAR-020106	['SAR-020106', '1184843-57-9', 'SAR020106', '(R)-5-((8-chloroisoquinolin-3-yl)amino)-3-((1-(dimethylamino)propan-2-yl)oxy)pyrazine-2-carbonitrile', '(R)-5-(8-Chloroisoquinolin-3-Ylamino)-3-(1-(Dimethylamino)propan-2-Yloxy)pyrazine-2-Carbonitrile', 'CHEMBL1928705', 'SAR 020106', 'SRBJWIBAMIKCMV-GFCCVEGCSA-N', 'SAR020106;SAR 020106', 'SCHEMBL1396946', '5-[(8-chloroisoquinolin-3-yl)amino]-3-[(2R)-1-(dimethylamino)propan-2-yl]oxypyrazine-2-carbonitrile', 'AMY16632', 'BCP29578', 'EX-A2810', 'SAR20106', 'BDBM50359807', 's7740', 'SAR 20106', 'AKOS030621761', 'CCG-268435', 'NCGC00387035-01', 'AC-29017', 'AS-16323', 'HY-100195', 'CS-0018190', 'A898976', 'Q27467786', 'SAR020106; SAR 020106; SAR20106; SAR20106; SAR 20106', '5-[(8-CHLOROISOQUINOLIN-3-YL)AMINO]-3-{[(2R)-1-(DIMETHYLAMINO)PROPAN-2-YL]OXY}PYRAZINE-2-CARBONITRILE', 'YM8', 'SAR-020106', 'SAR-020106', '1184843-57-9']	382.130887	1.9156200000000003	both	mcebio	pluskal_mce_1D1_B7_id
MWBNCZHVEXULBD-ZDUSSCGKSA-N	MWBNCZHVEXULBD	CC(NC(=O)c1c(Oc2ccc(F)cc2)ccc(Cl)c1)c1ccc(C(=O)O)cc1	C[C@H](NC(=O)c1c(Oc2ccc(F)cc2)ccc(Cl)c1)c1ccc(C(=O)O)cc1	847728-01-2	['847728-01-2', 'CJ-42794', '(S)-4-(1-(5-chloro-2-(4-fluorophenoxy)benzamido)ethyl)benzoic acid', 'CJ-042794', '4-((S)-1-(2-(4-FLUOROPHENOXY)-5-CHLOROBENZAMIDO)ETHYL)BENZOIC ACID', '4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]benzoic Acid', 'CHEMBL591666', '(S)-4-(1-(5-Chloro-2-(4-fluorophenoxy)-benzamido)ethyl)benzoic acid', 'Benzoic acid, 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]-', 'C22H17ClFNO4', '4-((1S)-1-{[5-CHLORO-2-(4-FLUOROPHENOXY)BENZOYL]AMINO}ETHYL)BENZOIC ACID', 'MWBNCZHVEXULBD-ZDUSSCGKSA-N', 'ANW-61958', 'CN7Z4P7QXS', 'SCHEMBL691577', 'GTPL5857', 'DTXSID60468041', 'CHEBI:191023', 'AMY36728', 'EX-A6417', 'XIB72801', 'BDBM50355882', 'MFCD13184815', 'AKOS016004978', 'CS-5287', 'CJ 42794', 'HY-10797', 'MS-27159', 'RQ-15986', 'CJ- 42794', 'CJ-142794', 'RQ-00015986', 'F85329', 'A914965', 'Q27076086', '4-((S)-1-(2-(4-Fluorophenoxy)-5-chlorobenzamido) ethyl)benzoic acid', '4-[(1S)-1-[[5-chloro-2-(4-luorophenoxy)benzoyl]amino]ethyl]benzoic acid', '4-{(1S)-1-[5-Chloro-2-(4-fluorophenoxy)benzamido]ethyl}benzoic acid', '4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]Benzoic  acid', '4-((1R)-1-((5-CHLORANYL-2-(4-FLUORANYLPHENOXY)PHENYL)CARBONYLAMINO)ETHYL)BENZOIC ACID', '847728-01-2', 'CJ-42794', '847728-01-2']	413.083014	4.371650000000003	both	mcebio	pluskal_mce_1D1_B7_id
OEKWJQXRCDYSHL-FNOIDJSQSA-N	OEKWJQXRCDYSHL	CCCSc1nc(NC2CC2c2cc(F)c(F)cc2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1	CCCSc1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1	Ticagrelor	['Ticagrelor', '274693-27-5', 'Brilinta', 'Brilique', 'AZD6140', 'Possia', 'AZD-6140', 'AR-C126532XX', 'AZD 6140', 'TICARGRELOR', 'UNII-GLH0314RVC', 'GLH0314RVC', 'CHEBI:68558', '(1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', 'HSDB 8306', 'DTXSID901009337', '(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '1,2-Cyclopentanediol, 3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-1,2,3-triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-', 'TICAGRELOR (MART.)', 'TICAGRELOR [MART.]', 'TICAGRELOR (USP-RS)', 'TICAGRELOR [USP-RS]', '(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-DIFLUOROPHENYL)CYCLOPROPYL]AMINO]-5-(PROPYLTHIO)-3H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDIN-3-YL]-5-(2-HYDROXYETHOXY)-1,2-CYCLOPENTANEDIOL', 'Ticagrelor  Form', 'TICAGRELOR (EP MONOGRAPH)', 'TICAGRELOR [EP MONOGRAPH]', 'compound 17 (PMID: 17827008)', 'compound 17 [PMID: 17827008]', '(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino]-5-(propylthio)- 3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '1,2-Cyclopentanediol,3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-,(1S,2S,3R,5S)-', 'Ticagrelor [USAN]', '[14C]-Ticagrelor', 'ticagrelorum', 'Ticagrelor [USAN:INN:BAN]', 'AR-C 126532XX', 'Brilinta (TN)', '(1S,2S,3R,5S)-3-(7-(((1R)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylsulfanyl)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', 'Ticagrelor- Bio-X', 'AR-C126532', 'TICAGRELOR [MI]', 'TICAGRELOR [INN]', 'TICAGRELOR [JAN]', 'TICAGRELOR [VANDF]', 'TICAGRELOR [WHO-DD]', 'Ticagrelor (JAN/USAN/INN)', 'TICAGRELOR [EMA EPAR]', 'CHEMBL398435', 'GTPL1765', 'SCHEMBL1979652', 'TICAGRELOR [ORANGE BOOK]', 'B01AC24', 'EX-A503', 'Ticagrelor (Brilinta,AZD6140)', 'OEKWJQXRCDYSHL-FNOIDJSQSA-N', 'DTXCID501436166', 'HMS3885B03', '(1S,2S,3R,5S)-3-(7-(((1S,2S)-2-(3,4-difluorophenyl)cyclopropyl)aMino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', 'BDBM50397205', 'MFCD09954148', 's4079', 'AKOS015900739', 'AM85693', 'CCG-269870', 'CS-0619', 'DB08816', 'EX-6274', 'AR-C 126532XX;AZD6140', 'NCGC00379052-01', 'NCGC00379052-02', 'AC-24755', 'AS-19943', 'BT164470', 'HY-10064', 'NS00098771', 'D09017', 'AB01565855_02', 'A850981', 'EN300-19659674', 'Q420542', 'J-016772', 'J-524969', 'Z2235802088', '(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy) cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2 diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-D1,2-Cyclopentanediolifluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol', '(1s,2s,3r,5s)-3-[7-[[(1r,2s)-2-(3,4-difluorophenyl)-cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3]-triazolo[4,5-d]pyrimidine-3-yl]-5-(2-hydroxyethoxy) cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[5,4-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', 'C23H28F2N6O4S', 'AZD6140; AR-C 126532XX', 'Ticagrelor', 'Ticagrelor', '274693-27-5']	522.186081	1.0419499999999997	both	mcebio	pluskal_mce_1D1_B7_id
UJQGBYRKCZQJJS-UHFFFAOYSA-N	UJQGBYRKCZQJJS	O=C(Nc1ccc(C2=NCCN2)cc1)c1cc(Cl)c(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1	O=C(Nc1ccc(C2=NCCN2)cc1)c1cc(Cl)c(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1	Wander	"['Wander', 'NSC-60339', '70-09-7', 'HR 2198', 'MLS000737368', 'NSC 60339', ""2-Chloro-4',4''-di-2-imidazolin-2-yl-terephthalanilide"", 'WDG983W63E', 'NSC60339', '2-Chloro-N1,N4-bis(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)terephthalamide', 'SMR000528281', '2-chloro-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide', ""Terephthalanilide, 2-chloro-4',4''-di-2-imidazolin-2-yl-"", ""1,4-Benzenedicarboxamide, 2-chloro-N,N'-bis(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-"", '2-chloro-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]terephthalamide', 'Glycopeptide, 3b', 'UNII-WDG983W63E', 'cid_65558', 'CHEMBL1448793', 'BDBM43864', 'DTXSID50990240', 'AKOS040742314', 'NCGC00246844-01', 'BS-46384', 'HY-119172', 'CS-0069366', 'E75289', ""Terephthalanilide, 2-chloro-4', 4''-di-2-imidazolin-2-yl-"", ""1, 2-chloro-N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-"", ""2-chloro-N,N''''-bis[4-(2-imidazolin-2-yl)phenyl]terephthalamide"", ""2-chloro-N,N''-bis[4-(2-imidazolin-2-yl)phenyl]terephthalamide"", ""4',4''-BIS(2-IMIDAZOLIN-2-YL)-2-CHLOROTEREPHTHALANILIDE"", ""2-chloro-N,N''''''''-bis[4-(2-imidazolin-2-yl)phenyl]terephthalamide"", ""1,4-Benzenedicarboxamide, {2-chloro-N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-}"", '2-chloranyl-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide', '2-Chloro-N~1~,N~4~-bis(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)terephthalamide', '2-Chloro-N~1~,N~4~-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide', '2-chloro-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide', '1,4-BENZENEDICARBOXAMIDE, 2-CHLORO-N1,N4-BIS(4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL)-', 'NSC-38280', 'Wander', 'NSC-60339', '70-09-7']"	486.157102	2.56414	both	mcebio	pluskal_mce_1D1_B7_id
QHKYPYXTTXKZST-UHFFFAOYSA-N	QHKYPYXTTXKZST	Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	152121-30-7	['152121-30-7', 'SB 202190', 'SB202190', 'SB-202190', 'FHPI', '4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole', 'SB202190 (FHPI)', '4-(4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl)phenol', '4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole', 'CHEBI:79090', 'MFCD00941964', 'Phenol, 4-[4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-', 'PVX798P8GI', '4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol', '4-[4-(4-Fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]phenol', '4-[5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-imidazol-2-yl]phenol', 'phenol, 4-(4-(4-fluorophenyl)-5-(4-pyridinyl)-1h-imidazol-2-yl)-', '4-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-imidazol-2-yl)phenol', 'SMR001230795', 'UNII-PVX798P8GI', 'Kinome_3708', 'Tocris-1264', 'BiomolKI_000051', '4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)1H-imidazole', 'Lopac-S-7067', 'BiomolKI2_000057', 'Lopac0_000173', 'BMK1-F3', 'BSPBio_001106', 'KBioGR_000446', 'KBioSS_000446', 'MLS002153419', 'MLS006010258', 'SCHEMBL158854', 'CHEMBL278041', 'GTPL4307', 'SCHEMBL1230814', 'DTXSID7041120', 'BDBM13531', 'CHEBI:92952', 'KBio2_000446', 'KBio2_003014', 'KBio2_005582', 'KBio3_000831', 'KBio3_000832', 'EX-A313', '4o77', 'Bio1_000479', 'Bio1_000968', 'Bio1_001457', 'Bio2_000393', 'Bio2_000873', 'HMS1362H07', 'HMS1792H07', 'HMS1990H07', 'HMS2235B15', 'HMS3229M22', 'HMS3244I13', 'HMS3244I14', 'HMS3244J13', 'HMS3260D07', 'HMS3267J19', 'HMS3371G22', 'HMS3403H07', 'HMS3412C22', 'HMS3654O15', 'HMS3674G07', 'HMS3676C22', 'BCP00675', 'Tox21_500173', 'BDBM50044784', 'NSC789969', 's1077', 'AKOS005146403', 'AKOS026750414', 'AKOS037643394', 'CCG-100655', 'CCG-204268', 'CS-0141', 'LP00173', 'NSC-789969', 'SDCCGSBI-0050161.P003', '4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]cyclohexa-2,5-dien-1-one', 'IDI1_002148', 'SMP2_000191', 'NCGC00015962-01', 'NCGC00015962-02', 'NCGC00015962-03', 'NCGC00015962-04', 'NCGC00015962-05', 'NCGC00015962-06', 'NCGC00015962-07', 'NCGC00015962-08', 'NCGC00015962-09', 'NCGC00015962-10', 'NCGC00015962-12', 'NCGC00015962-27', 'NCGC00025089-01', 'NCGC00025089-02', 'NCGC00025089-03', 'NCGC00025089-04', 'NCGC00025089-05', 'NCGC00025089-06', 'NCGC00260858-01', 'AC-32866', 'AS-16228', 'HY-10295', 'SY068315', 'EU-0100173', 'FT-0743934', 'SW218110-2', 'A15255', 'F17395', 'S 7067', 'SB 202190, >=98% (HPLC)', 'SR-01000075720', 'SR-01000597393', 'J-513574', 'J-690315', 'SR-01000075720-1', 'SR-01000597393-1', 'BRD-K54330070-001-05-5', 'BRD-K54330070-001-07-1', 'Q27088696', 'Q27164687', '4-[4-(4-Fluorophenyl)-5-(4-pyridyl)-2-imidazolyl]phenol', 'SB 202190 - CAS 152121-30-7', '4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-phenol', '4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]phenol', '4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenol', '4-[4-(4-Fluorphenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]phenol', 'Phenol, 4-[5-(4-fluorophenyl)-4-(4-pyridinyl)-1H-imidazol-2-yl]-', '4-[4-(4-fluorophenyl)-5-(4-pyridyl)-4-imidazolin-2-ylidene]cyclohexa-2,5-dien-1-one', '2RE', '4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]-1-cyclohexa-2,5-dienone', 'EC-000.2317', '152121-30-7', 'SB 202190', '152121-30-7']	331.11209	3.04793	both	mcebio	pluskal_mce_1D1_B7_id
AYZRKFOEZQBUEA-UHFFFAOYSA-N	AYZRKFOEZQBUEA	Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1	Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1	140651-18-9	['140651-18-9', 'Cdk9 Inhibitor II', 'CAN508', 'CAN-508', 'CAY10574', '4-(3,5-Diamino-1H-pyrazol-4-ylazo)-phenol', 'CAN 508', 'Phenol, 4-[2-(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-', '4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol', 'Phenol, 4-((3,5-diamino-1H-pyrazol-4-yl)azo)-', '4-[(E)-(3,5-Diamino-1h-Pyrazol-4-Yl)diazenyl]phenol', 'CHEMBL215205', 'ZG0O47K626', '4-((3,5-Diamino-1H-pyrazol-4-yl)diazenyl)phenol', 'CAN-508;CAN508;Cdk9 inhibitor II', 'Phenol, 4-(2-(3,5-diamino-1H-pyrazol-4-yl)diazenyl)-', '4-[(3,5-diamino-1H-pyrazol-4-yl)azo]-phenol', '1649984-48-4', 'Phenol, 4-[(3,5-diamino-1H-pyrazol-4-yl)azo]-', '(E)-4-((3,5-Diamino-1H-pyrazol-4-yl)diazenyl)phenol', 'F18', 'UNII-ZG0O47K626', '2clx', '3tnh', 'CAY 10574', '4-[2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol', '3tn8', 'NoName_1070', 'SCHEMBL922292', 'SCHEMBL3310182', 'CHEMBL1823556', 'SCHEMBL12589685', 'BDBM12028', 'CHEBI:42356', 'DTXSID90901895', '4-[(E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol', 'HMS3229D19', 'CAN-508?', 'BDBM50352019', 'BDBM50455463', 'CAY-10574', 'NSC741614', 'AKOS000272941', 'DB07731', 'NSC-741614', 'NCGC00388443-01', '4-Arylazo-3,5-diamino-1H-pyrazole 31b', 'MS-23203', 'HY-100429', '3,5-diamino-4-(4-hydroxyphenyl)azopyrazole', 'CS-0018885', 'NS00073244', 'J-007412', 'Q27096948', '4-[(Z)-(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol', '4-[(3,5-Diamino-1H-pyrazole-4-yl)azo]phenol', '140651-18-9', 'CAN508', '140651-18-9']	218.091609	-0.2897499999999997	positive	mcebio	pluskal_mce_1D1_B7_id
HAYBKCHPEBZNGW-UHFFFAOYSA-N	HAYBKCHPEBZNGW	O=C(Nc1cc([N+](=O)[O-])ccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1	O=C(Nc1cc([N+](=O)[O-])ccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1	AK-1	['AK-1', '330461-64-8', 'SIRT2 Inhibitor II, AK-1', '3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide', 'CHEMBL1797749', 'SIRT2 Inhibitor II', '3-(AZEPANE-1-SULFONYL)-N-(3-NITROPHENYL)BENZAMIDE', 'Oprea1_800498', 'Oprea1_861847', 'SCHEMBL1095860', 'BCP09326', 'EX-A4164', 'BDBM50346541', 'AKOS001632569', 'CS-6310', 'AK-1, >=98% (HPLC)', 'NCGC00386739-01', 'AC-35415', 'AS-82806', 'HY-101465', 'FT-0728602', 'E98694', 'EN300-6493130', 'SR-01000432414', 'J-018989', 'SR-01000432414-1', '3-(Azepane-1-sulfonyl)-N-(3-nitro-phenyl)-benzamide', 'DA-42784', 'A14370', 'AK-1', 'AK-1', '330461-64-8']	403.120192	2.4878600000000004	both	mcebio	pluskal_mce_1D1_B7_id
HFZITXBUTWITPT-YWVKMMECSA-O	HFZITXBUTWITPT	C[n+]1nn(CC2(C)C(C(=O)O)N3C(=O)CC3S2(=O)=O)cc1	C[n+]1nn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@H]3S2(=O)=O)cc1	SCHEMBL3548420	['SCHEMBL3548420', 'PD133035', '1001404-83-6', 'Enmetazobactam', 'AAI101', 'AAI-101', 'OCID-5090', '80VUN7L00C', '(2S,3S,5R)-3-methyl-3-((3-methyl-1H-1,2,3-triazol-3-ium-1-yl)methyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide', '(2S,3S,5R)-3-Methyl-3-((3-methyltriazol-3-ium-1-yl)methyl)-4,4,7-trioxo-4^6-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', '(2S,3S,5R)-3-Methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '1H-1,2,3-Triazolium, 3-(((2S,3S,5R)-2-carboxy-3-methyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-3-yl)methyl)-1-methyl-, inner salt', 'ENMETAZOBACTAM [INN]', 'UNII-80VUN7L00C', 'CHEMBL4458276', 'SCHEMBL18110082', 'GTPL12188', 'BQB40483', 'CS-7557', 'MS-24611', 'HY-103095', 'J3.628.087E', 'D87135', 'SCHEMBL3548420', 'AAI101', '1001404-83-6']	315.075767	-2.093699999999997	positive	mcebio	pluskal_mce_1D1_B7_id
RQCXKDWOCUJWQZ-UHFFFAOYSA-N	RQCXKDWOCUJWQZ	Nc1c2c(-c3cc(Br)ccc3)cc(-c3cnc(N4CCOCC4)cc3)nc2ncn1	Nc1c2c(-c3cc(Br)ccc3)cc(-c3cnc(N4CCOCC4)cc3)nc2ncn1	abt-702	['abt-702', 'Abt 702', 'CHEMBL66089', '2P206WS5B3', '5-(3-Bromophenyl)-7-(6-morpholinopyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine', '5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine', 'Pyrido(2,3-d)pyrimidin-4-amine, 5-(3-bromophenyl)-7-(6-(4-morpholinyl)-3-pyridinyl)-', '5-(3-bromophenyl)-7-[6-(morpholin-4-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine', '4-Amino-5-(3-bromophenyl)-7-(6-morpholino-pyridin-3-yl)pyrido(2,3-d)pyrimidine', 'UNII-2P206WS5B3', 'GTPL5131', 'SCHEMBL1914142', 'CHEBI:104129', 'HMS3674K03', 'BDBM50094703', 'SDCCGSBI-0207131.P002', 'SMP2_000264', 'NCGC00092381-02', 'NCGC00092381-03', 'NCGC00092381-05', 'E98749', 'BRD-K36021395-300-01-6', 'Q27074127', '4-amino-5-(3-bromophenyl)-7-(6-morpholinopyridin-3-yl)pyrido(2,3-d)pyrimidine', '5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-ylamine', '5-(3-Bromophenyl)-7-[6-(4-morpholinyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine', 'Pyrido(2,3-d)pyrimidine, 4-amino-5-(3-bromophenyl)-7-(6-morpholino-pyridin-3-yl)-', '1188890-28-9', 'ABT-702 dihydrochloride', 'ABT 702 dihydrochloride', 'Adenosine Kinase Inhibitor', '214697-26-4', 'ABT702 2HCl', 'ABT702', 'ABT-702 2HCl', '5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine;dihydrochloride', '5-(3-bromophenyl)-7-(6-morpholinopyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine dihydrochloride', '5-(3-Bromophenyl)-7-[6-(4-morpholinyl)-3-pyrido[2,3-d]byrimidin-4-aminedihydrochloride', 'ABT702 dihydrochloride', 'adenosine kinase', '4-amino-5-(3-bromophenyl)-7-(6-morpholino-pyridin-3-yl)pyrido[2,3-d]pyrimidine', 'ABT7022HCl', 'DTXSID901017168', 'HMS3229B01', 'BCP20900', 'BCP26047', 'EX-A2617', 'AKOS024457067', 'LP00635', 'AC-36181', 'BS-14522', 'HY-103161', 'CS-0025018', 'S6619', 'EC-000.2379', 'ABT702 pound>>ABT 702 pound>>ABT-702', 'D70036', 'J-014088', 'ABT 702 Dihydrochloride; ABT 702; ABT-702; ABT702', '5-(3-Bromophenyl)-7-[6-(4-morpholinyl)-3-pyrido[2,3-d]byrimidin-4-amine dihydrochloride', 'abt-702', 'ABT-702 dihydrochloride', '1188890-28-9']	462.080371	1.98542	positive	mcebio	pluskal_mce_1D1_B8_id
IWTCFIIOUXJOOV-OLZOCXBDSA-N	IWTCFIIOUXJOOV	CC(=O)N(O)C1c2c(ccc(C#N)c2)OC(C)(C)C1O	CC(=O)N(O)[C@@H]1c2c(ccc(C#N)c2)OC(C)(C)[C@H]1O	127408-31-5	['127408-31-5', 'Y-26763', 'N-[(3S,4R)-6-CYANO-3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-4-YL]-N-HYDROXYACETAMIDE', 'N-((3S,4R)-6-Cyano-3-hydroxy-2,2-dimethylchroman-4-yl)-N-hydroxyacetamide', 'Y 26763', 'Q9F3XV8A6X', 'Acetamide, N-[(3S,4R)-6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-N-hydroxy-', 'UNII-Q9F3XV8A6X', 'HMS3268J05', 'ACETAMIDE, N-((3S,4R)-6-CYANO-3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-4-YL)-N-HYDROXY-', '(+)-(3S,4R)-(N-Acetyl-N-hydroxy)amino-6-cyano-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3-ol', 'N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide', 'Acetamide, N-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-N-hydroxy-, (3S-trans)-', 'SCHEMBL226242', 'CHEMBL1402866', 'CHEBI:92788', 'DTXSID80155562', 'HMS3414O05', 'HMS3678O05', 'CFA40831', 'MFCD00888284', 'AKOS022180565', 'NCGC00092303-01', 'MS-23927', 'HY-101069', 'CS-0020782', 'J-005492', 'BRD-K45117373-001-01-1', 'Q27164549', '(3S,4R)-(N-ACETYL-N-HYDROXY)AMINO-6-CYANO-3,4-DIHYDRO- 2,2-DIMETHYL-2H-1-BENZOPYRAN-3-OL, (+)', '127408-31-5', 'Y-26763', '127408-31-5']	276.111007	0.79715	negative	mcebio	pluskal_mce_1D1_B8_id
AGLKBEPKKDHHKY-UHFFFAOYSA-N	AGLKBEPKKDHHKY	CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21	CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21	XMD16-5	['XMD16-5', '1345098-78-3', '2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'CHEMBL4641789', 'SCHEMBL16065780', 'BDBM86612', 'BCP19605', 'EX-A1297', 'VDC09878', 's8273', 'AKOS030632026', 'CCG-268843', 'CS-6440', 'AC-36107', 'BS-15213', 'HY-101243', 'C72367', 'Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 18', '2-((4-(4-hydroxypiperidin-1-yl)phenyl)amino)-11-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', '2-((4-(4-hydroxypiperidin-1-yl)phenyl)amino)-11-methyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', 'XMD16-5', 'XMD16-5', '1345098-78-3']	416.196074	1.1765299999999996	positive	mcebio	pluskal_mce_1D1_B8_id
LYPAFUINURXJSG-AWEZNQCLSA-N	LYPAFUINURXJSG	CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21	CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21	GSK2982772	['GSK2982772', '1622848-92-3', 'GSK-2982772', '(S)-5-benzyl-N-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide', '(S)-3-benzyl-N-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-5-carboxamide', 'T5W3M0VO9B', 'CHEMBL4071864', '1622848-92-3 (free base)', '3-Benzyl-N-[(3s)-5-Methyl-4-Oxo-2,3,4,5-Tetrahydro-1,5-Benzoxazepin-3-Yl]-1h-1,2,4-Triazole-5-Carboxamide', 'GSK 2982772', '5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide', '(S)-5-Benzyl-N-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b]-[1,4]oxazepin-3-yl)-4H-1,2,4-triazole-3-carboxamide', '(S)-5-benzyl-N-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-4H-1,2,4-triazole-3-carboxamide', '1H-1,2,4-Triazole-5-carboxamide, 3-(phenylmethyl)-N-((3S)-2,3,4,5-tetrahydro-5-methyl-4-oxo-1,5-benzoxazepin-3-yl)-', 'LYPAFUINURXJSG-AWEZNQCLSA-N', 'UNII-T5W3M0VO9B', 'GTPL9554', 'SCHEMBL15956219', 'SCHEMBL21678862', 'SCHEMBL25801152', 'C20H19N5O3', 'AMY16731', 'EX-A2558', 'BDBM50233225', 'MFCD30828708', 's8484', 'AKOS037643747', 'CCG-268376', 'compound 5 [PMID: 28151659]', 'CS-6899', 'AC-29894', 'AS-35128', 'BG166667', 'HY-101760', 'A912055', 'EN300-22148212', '7MJ', 'J3.650.802G', 'GSK2982772', 'GSK2982772', '1622848-92-3']	377.148789	0.5421500000000001	both	mcebio	pluskal_mce_1D1_B8_id
GBWOSXZUTXXXQF-DHZHZOJOSA-N	GBWOSXZUTXXXQF	CCCOc1ccc(C=C2SC(=O)NC2=O)cc1	CCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1	SMI-16a	['SMI-16a', '587852-28-6', '2,4-Thiazolidinedione, 5-[(4-propoxyphenyl)methylene]-', 'PIM1/2 Kinase Inhibitor VI', '5-(4-propoxybenzylidene)thiazolidine-2,4-dione', 'SCHEMBL2544372', 'CHEMBL4536936', 'EX-A4229', 's6497', 'ZB1822', 'AKOS000450619', 'CS-6913', 'BS-17683', 'HY-101947', 'C75751', 'A923831', 'Z44299774', '(5E)-5-[(4-PROPOXYPHENYL)METHYLIDENE]-1,3-THIAZOLIDINE-2,4-DIONE', 'MFCD03942693', '5-[(4-Propyloxyphenyl)methylene] 2,4-thiazolidinedione', 'SMI-16a', 'SMI-16a', '587852-28-6']	263.061614	2.2821800000000003	missing	mcebio	pluskal_mce_1D1_B8_id
MVOZLTFXYGHZPM-UHFFFAOYSA-N	MVOZLTFXYGHZPM	Cc1ccc(C2=Nc3c(cc(Cl)cc3)OC2)cc1	Cc1ccc(C2=Nc3c(cc(Cl)cc3)OC2)cc1	80306-38-3	['80306-38-3', '7-Chloro-3-(p-tolyl)-2H-benzo[b][1,4]oxazine', 'AR-7', 'AR7', '7-chloro-3-p-tolyl-2H-benzo[b][1,4]oxazine', 'Atypical retinoid 7', '7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine', 'CHEMBL554764', 'SCHEMBL12206685', 'BCP25687', 'EX-A1249', 'MFCD27978377', 's6605', 'AKOS032946191', 'CS-6249', 'NCGC00347937-01', 'AC-35484', 'BS-17631', 'HY-101106', 'D84085', '80306-38-3', 'AR7', '80306-38-3']	257.060742	3.2091800000000017	positive	mcebio	pluskal_mce_1D1_B8_id
SMUGAZNLKPFBSB-UHFFFAOYSA-N	SMUGAZNLKPFBSB	CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1	CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1	209808-01-5	['209808-01-5', 'AR-M1000390', 'N,N-diethyl-4-(phenyl(piperidin-4-ylidene)methyl)benzamide', 'CHEMBL415521', 'ARM-390', 'N,N-Diethyl-4-(phenyl-piperidin-4-ylidene-methyl)-benzamide', 'N,N-Diethyl-4-(phenyl-4-piperidinylidenemethyl)benzamide', 'N,N-diethyl-4-[phenyl(piperidin-4-ylidene)methyl]benzamide', 'N,N-Diethyl-4-(phenyl-piperidin-4-ylidene-met hyl)-benzamide', 'ar-m100390', 'GTPL9005', 'SCHEMBL4924161', 'AR-M390', 'SMUGAZNLKPFBSB-UHFFFAOYSA-N', 'BDBM50092710', 'ARM390, >=98% (HPLC)', 'L020021', 'Q27074510', 'N,N-diethyl-4-(phenyl-piperidin-4-ylidenemethyl)benzamide', 'N,N-Diethyl-4-[(piperidin-4-ylidene)-phenyl-methyl]-benzamide', 'N,N-Diethyl-4-[(piperidin4-ylidene)-phenyl-methyl]-benzamide', 'DB-096630', '209808-47-9', 'AR-M 1000390 (hydrochloride)', 'N,N-Diethyl-4-(phenyl(piperidin-4-ylidene)methyl)benzamide hydrochloride', 'AR-M 1000390 hydrochloride', 'ARM390 Hydrochloride', 'ARM-390HCl', 'ARM1000390 Hydrochloride', 'AR-M1000390 HCl', '209808-47-9 (HCl)', 'N,N-Diethyl-4-(phenyl-4-piperidinylidenemethyl)benzamide Hydrochloride', 'N,N-Diethyl-4-(phenyl-4-piperidinylidenemethyl)-benzamide hydrochloride', 'N,N-diethyl-4-(phenyl-piperidin-4-ylidenemethyl)benzamide hydrochloride.', 'arm390 hcl', 'ARM-390 HCl', 'C23H29ClN2O', 'EX-A1210', 'MFCD20926357', 'ZB0027', 'AKOS024458099', 'HY-101039A', 'AC-36832', 'BS-15945', 'CS-0020750', 'D83565', 'N,N-Diethyl-4-(phenyl(piperidin-4-ylidene)methyl)benzamidehydrochloride', 'N,N-diethyl-4-[phenyl(piperidin-4-ylidene)methyl]benzamide;hydrochloride', '209808-01-5', 'AR-M 1000390 (hydrochloride)', '209808-47-9']	348.220164	4.189770000000003	positive	mcebio	pluskal_mce_1D1_B8_id
WTLRSSATGYETCG-QGZVFWFLSA-N	WTLRSSATGYETCG	C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1	Btk inhibitor 2	['Btk inhibitor 2', '1558036-85-3', '5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide', '(R)-1-(1-acryloylpiperidin-3-yl)-5-amino-3-(4-phenoxyphenyl)-1H-pyrazole-4-carboxamide', 'Btkinhibitor2', 'GTPL9591', 'CHEMBL4447328', 'SCHEMBL15472582', 'WTLRSSATGYETCG-QGZVFWFLSA-N', 'BDBM303543', 'US10138229, Example 54', 's8542', 'AKOS040732674', 'CCG-269021', 'MS-27679', 'HY-101766', 'CS-0021868', '1-[(3R)-1-acryloylpiperidin-3-yl]-5-amino-3-(4-phenoxyphenyl)-1H-pyrazole-4-carboxamide', 'BGB-3111 analog', 'Btk inhibitor 2', 'Btk inhibitor 2', '1558036-85-3']	431.19574	1.6328399999999998	both	mcebio	pluskal_mce_1D1_B8_id
HCZHHEIFKROPDY-UHFFFAOYSA-N	HCZHHEIFKROPDY	O=C(O)c1cc(=O)c2ccccc2[nH]1	O=C(O)c1cc(=O)c2ccccc2[nH]1	kynurenic acid	['kynurenic acid', '4-Hydroxyquinoline-2-carboxylic acid', '492-27-3', '13593-94-7', '4-oxo-1,4-dihydroquinoline-2-carboxylic acid', 'Kynurenate', 'Transtorine', 'Quinurenic acid', '4-Hydroxyquinaldic acid', '1,4-Dihydro-4-oxoquinoline-2-carboxylic acid', '4-Hydroxy-2-quinolincarboxylic acid', 'Kinurenic acid', 'Kynuronic acid', '2-Quinolinecarboxylic acid, 4-hydroxy-', '4-Hydroxy-2-quinolinecarboxylic acid', '4-Hydroxyquinaldinic acid', '4-oxo-1H-quinoline-2-carboxylic acid', 'Quinaldic acid, 4-hydroxy-', 'KYNA', 'NSC 58973', 'kynurenic-acid', 'CHEBI:18344', 'NSC58973', 'NSC-58973', '2-Carboxy-4-hydroxyquinoline', 'CHEMBL299155', 'H030S2S85J', 'MFCD00006753', 'MFCD03197717', '4-Oxo-1,4-dihydro-quinoline-2-carboxylic acid', '1,4-DIHYDRO-4-OXOQUINOLINE-2-CARBOXYLICACID', '4-hydroxyquinoline-2-carboxylate', 'CCRIS 4428', 'SR-01000075455', 'EINECS 207-751-5', 'Kynurensaeure', 'UNII-H030S2S85J', '4-Hydroxyquinaldate', 'KYA', '4-hydroxy-Quinaldate', '4-Hydroxyquinaldinate', 'Spectrum_001116', 'Tocris-0223', '4-hydroxy-Quinaldic acid', 'Spectrum2_001342', 'Spectrum3_001390', 'Spectrum4_000814', 'Spectrum5_001318', 'Lopac-K-3375', 'Quinurenic acid|Kynurenate', 'Biomol-NT_000229', 'bmse000410', 'Kynurenic acid, >=98%', 'KYNURENIC ACID [MI]', 'Lopac0_000716', 'Oprea1_032085', 'SCHEMBL22979', 'BSPBio_002980', 'KBioGR_001327', 'KBioSS_001596', 'MLS002172436', 'DivK1c_000309', 'SPECTRUM1500688', 'SPBio_001523', 'BPBio1_001350', 'GTPL2918', 'DTXSID8075417', '4-Hydroxy-2-chinolincarbonsaeure', 'BDBM81975', 'HCZHHEIFKROPDY-UHFFFAOYSA-', 'HMS500P11', 'KBio1_000309', 'KBio2_001596', 'KBio2_004164', 'KBio2_006732', 'KBio3_002200', 'NINDS_000309', '4-hydroxyquinolinium-2-carboxylate', 'HMS1736A10', 'HMS1921C20', 'HMS2269G22', 'HMS3262O13', 'HMS3266C13', 'HMS3411C03', 'HMS3675C03', 'HMS3885D20', '4-Hydroxyquinoline-2-carboxylicacid', 'AMY18102', 'Tox21_500716', 'BDBM50233945', 'CCG-39280', 'HB0362', 'PDSP1_000132', 'PDSP2_000131', 's4719', '4-Hydroxy-quinoline-2-carboxylic acid', 'AKOS000118368', 'AKOS000277721', 'CS-W020664', 'DB11937', 'GS-3763', 'HY-W110662', 'LP00716', 'SB67494', 'SB67643', 'SDCCGSBI-0050694.P003', 'IDI1_000309', 'NSC_5280455', 'SMP1_000172', 'NCGC00015581-01', 'NCGC00015581-02', 'NCGC00015581-03', 'NCGC00015581-04', 'NCGC00015581-05', 'NCGC00015581-06', 'NCGC00015581-07', 'NCGC00015581-08', 'NCGC00015581-09', 'NCGC00015581-14', 'NCGC00024505-01', 'NCGC00024505-02', 'NCGC00024505-03', 'NCGC00024505-04', 'NCGC00024505-05', 'NCGC00024505-06', 'NCGC00024505-07', 'NCGC00261401-01', 'BK166244', 'CAS_492-27-3', 'SMR000112310', 'SY152524', 'HY-100806', '4-oxo-1,4-dihydroquinoline-2-carboxylicacid', 'BB 0262293', 'CS-0168103', 'EU-0100716', 'FT-0670692', 'FT-0683827', 'H0303', 'NS00014859', 'EN300-13998', 'C01717', 'K 3375', 'K-8900', 'S12153', 'A847277', 'AE-641/00585057', 'Q642217', 'J-006786', 'SR-01000075455-1', 'SR-01000075455-3', 'Z94602408', '6F535706-B297-4930-A3FC-7A2823830118', 'InChI=1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)', 'ALBB-014130', 'BBL027606', 'STL294769', 'STL301826', 'DB-008408', 'DB-081634', '2439-02-3', 'Kynurenic acid (sodium)', 'Kynurenic acid sodium salt', 'Kynurenic Acid Sodium', 'sodium;4-oxo-1H-quinoline-2-carboxylate', '4-Hydroxyquinoline-2-carboxylic acid sodium salt', 'Sodium kynurenate', 'KynurenicAcidSodium', 'C10H6NNaO3', 'HB0363', 'AKOS024457753', 'SB46308', 'HY-107512', 'CS-0028676', 'kynurenic acid', 'Kynurenic acid (sodium)', '2439-02-3']	189.042593	1.64306	both	mcebio	pluskal_mce_1D1_B8_id
PDOQBOJDRPLBQU-QMMMGPOBSA-N	PDOQBOJDRPLBQU	Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1	Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1	AZD1480	['AZD1480', '935666-88-9', 'AZD-1480', 'AZD 1480', '(S)-5-chloro-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine', 'KL2Z2TLF01', 'CHEMBL1231124', '5-Chloro-N2-[(1s)-1-(5-Fluoropyrimidin-2-Yl)ethyl]-N4-(5-Methyl-1h-Pyrazol-3-Yl)pyrimidine-2,4-Diamine', '2,4-Pyrimidinediamine, 5-chloro-N2-((1S)-1-(5-fluoro-2-pyrimidinyl)ethyl)-N4-(5-methyl-1H-pyrazol-3-yl)-', '5-Chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)-2,4-pyrimidinediamine', 'UNII-KL2Z2TLF01', 'C14H14ClFN8', 'PDOQBOJDRPLBQU-QMMMGPOBSA-N', '2xa4', 'MLS006011153', 'GTPL5933', 'SCHEMBL3345019', 'DTXSID50239469', 'EX-A450', 'AZD 1480 [WHO-DD]', 'BCPP000361', 'BCP02413', 'BDBM50335201', 'NSC756648', 'NSC799344', 's2162', 'AKOS027322548', 'AM85979', 'BCP9000361', 'CCG-268021', 'DB12588', 'NSC-756648', 'NSC-799344', 'NCGC00242486-01', 'NCGC00242486-02', 'NCGC00242486-05', '2,4-Pyrimidinediamine,5-chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)-', 'AC-32807', 'AS-17011', 'HY-10193', 'SMR004702927', 'NS00072791', 'SW219486-1', 'J-502241', 'Q27074711', '935666-88-9, 1260222-79-4 (TFA)', '(R)-5-chloro-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine', '5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine', '5-chloro-N~2~-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N~4~-(3-methyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine', '5-Chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)-2,4-pyrimidine-2,4-diamine', 'AZ5', 'AZD1480,AZD 1480', 'J3.540.767G', 'AZD1480', 'AZD-1480', '935666-88-9']	348.101398	1.7560699999999998	missing	mcebio	pluskal_mce_1D1_B8_id
BLTVBQXJFVRPFK-UHFFFAOYSA-N	BLTVBQXJFVRPFK	N#Cc1cc2c(cc1)[nH]c(O)c2-c1ncc(CN2CCOCC2)cc1	N#Cc1cc2c(cc1)[nH]c(O)c2-c1ncc(CN2CCOCC2)cc1	AZD1080	['AZD1080', '612487-72-6', 'AZD-1080', '2-hydroxy-3-(5-(morpholinomethyl)pyridin-2-yl)-1H-indole-5-carbonitrile', 'AZ-11548415', '0TII45R8IJ', 'AZD 1080', 'UNII-0TII45R8IJ', '2-Hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1H-indole-5-carbonitrile', '2-Hydroxy-3-[5-(4-morpholinylmethyl)-2-pyridinyl]-1H-indole-5-carbonitrile', '2-Hydroxy-3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-indole-5-carbonitrile', '(3Z)-3-[5-(Morpholin-4-ylmethyl)-1H-pyridin-2-ylidene]-2-oxo-1H-indole-5-carbonitrile', 'CID 24781302', '1H-Indole-5-carbonitrile, 2-hydroxy-3-(5-(4-morpholinylmethyl)-2-pyridinyl)-', '2-Hydroxy-3-[5-[(morpholin-4-yl)methyl]pyridin-2-yl]-1H-indole-5-carbonitrile', 'Kinome_2945', 'SCHEMBL394519', 'GTPL7819', 'CHEMBL1969664', 'CHEMBL4162724', 'SCHEMBL18642421', 'SCHEMBL18642422', 'SCHEMBL22604618', 'DTXSID70678598', 'EX-A230', 'BLTVBQXJFVRPFK-UHFFFAOYSA-N', 'CHEBI:167651', 'HMS3653I11', 'HMS3886F11', 'BCP07919', 'BDBM50267626', 's7145', 'AKOS026674123', 'AKOS026750189', 'AKOS032947292', 'CCG-267852', 'CS-1520', 'NCGC00386283-04', 'NCGC00389257-01', 'AC-32728', 'AS-55896', 'HY-13862', 'KB-160506', 'FT-0700484', 'SW219647-1', 'F17385', 'J-690334', 'Q27074696', '(3E)-3-[5-(morpholin-4-ylmethyl)-1H-pyridin-2-ylidene]-2-oxo-1H-indole-5-carbonitrile', '2-Hydroxy-3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]1H-indole-5-carbonitrile', '3-{5-[(Morpholin-4-yl)methyl]pyridin-2(1H)-ylidene}-2-oxo-2,3-dihydro-1H-indole-5-carbonitrile', 'AZD 1080?', 'MFCD12031593', 'AZD1080', 'AZD1080', '612487-72-6']	334.142976	1.25911	positive	mcebio	pluskal_mce_1D1_B9_id
PAOANWZGLPPROA-RQXXJAGISA-N	PAOANWZGLPPROA	CCNC(=O)C1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)C(O)C1O	CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O	Cgs 21680	"['Cgs 21680', '120225-54-9', 'CGS-21680', ""2-(4-(2-Carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine"", 'CGS21680', '124182-57-6', 'CHEMBL331372', 'T5HB1E831H', '3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid', '4-(2-((6-Amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)benzenepropanoic acid', 'CHEBI:73283', '4-[2-[[6-Amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl]amino]ethyl]benzenepropanoic acid', 'Benzenepropanoic acid, 4-(2-((6-amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)-', ""2-[p-(2-Carboxyethyl)phenylethyl-Amino]-5'-N-Ethylcarboxamido Adenosine"", 'CGS 21680 HCl', '3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid', 'UNII-T5HB1E831H', 'PAOANWZGLPPROA-RQXXJAGISA-N', '3-(4-(2-((6-Amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purin-2-yl)amino)ethyl)phenyl)propanoic acid', 'Benzenepropanoic acid, 4-[2-[[6-amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl]amino]ethyl]-', 'NGI', '[3H]-CGS21680', '[3H]CGS 21680', 'GTPL375', 'GTPL424', 'SCHEMBL724684', 'DTXSID6043882', 'BDBM35804', 'AKOS030530328', '[3H]-CGS 21680', 'CS-0424', 'NCGC00024976-02', 'NCGC00024976-03', 'NCGC00024976-06', 'NCGC00024976-10', 'BS-14476', 'HY-13201', 'C71688', 'Q5010992', ""2-p-(2-carboxyethyl)phenethylamino-5''''''''-N-ethylcarboxamidoadenosine"", ""2-(4-(2-CARBOXYETHYL)PHENETHYLAMINO)-5'-N- ETHYLCARBOXAMIDOADENOSINE"", ""2-[4-(2-carboxyethyl)-phenethylamino]-5''''''''-N-ethylcarboxamidoadenosine"", ""2-[4-(2-carboxyethyl)phenethylamino]-5''''''''-N-ethylcarboxamidoadenosine"", '(CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmethyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid', '3-(4-(2-(6-amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl)-9H-purin-2-ylamino)ethyl)phenyl)propanoic acid', '3-(4-(2-(6-amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purin-2-ylamino)ethyl)phenyl)propanoic acid', '3-(4-{2-[6-Amino-9-((2R,3R,4S,5S)-5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid', '3-[4-[2-[[6-amino-9-[(2r,3r,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid', '3-[4-[2-[[6-Amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid hydrochloride', 'BENZENEPROPANOIC ACID, 4-(2-((6-AMINO-9-(N-ETHYL-.BETA.-D-RIBOFURANURONAMIDOSYL)-9H-PURIN-2-YL)AMINO)ETHYL)-', ""2-p-(2-Carboxyethyl)phenethylamino-5'-N-ethylcarboxamidoadenosine hydrochloride"", '2-[4-(carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoadenosine', '124431-80-7', 'CGS 21680 (Hydrochloride)', 'CGS 21680 hydrochloride', 'Cgs 21680A', 'CGS-21680 hydrochloride', '3-(4-(2-((6-amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purin-2-yl)amino)ethyl)phenyl)propanoic acid hydrochloride', '3-(4-(2-(6-amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purin-2-ylamino)ethyl)phenyl)propanoic acid hydrochloride', '3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrochloride', '3-(4-(2-((6-Amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydro-furan-2-yl)-9H-purin-2-yl)amino)ethyl)phenyl)propanoic acid hydrochloride', 'SMR000058796', 'CGS-21680 hydrochloride hydrate', 'CGS21680HCl', 'CGS21680 HCL', 'CGS 21680 (Hydrochloride hydrate)', '3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid hydrochloride', 'CGS21680hydrochloride', 'MLS001056776', 'MLS002153401', 'MLS006011122', 'CGS-21680 Hydrochloride hydrate; CGS21680 Hydrochloride hydrate', 'CHEMBL537419', 'DTXSID2040999', 'EX-A2473', 'REGID_for_CID_10256643', 'HY-13201A', 'MFCD00078573', 's2153', 'AKOS024456361', 'BCP9000512', 'CCG-269942', 'CS-0425', ""Hydrochloride salt of (2-(p-2-carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine"", 'AC-32733', 'AS-75112', 'J-005077', '3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid hydrochloride', '4-[2-[[6-Amino-9-(N-ethyl-?-D-ribofuranuronamidosyl)-9H-purin-2-yl]amino]ethyl]benzenepropanoic acid hydrochloride', 'Benzenepropanoic acid, 4-(2-((6-amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)-, monohydrochloride', 'Benzenepropanoic acid, 4-[2-[[6-amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl]amino]ethyl]-, hydrochloride (1:1)', 'Cgs 21680', 'CGS 21680 (Hydrochloride)', '124431-80-7']"	499.217932	-1.4634599999999969	both	mcebio	pluskal_mce_1D1_B9_id
CKFBRGLGTWAVLG-GOMYTPFNSA-N	CKFBRGLGTWAVLG	C=C1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1(OC(C)=O)C(C)=O	C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O	Nestoron	['Nestoron', '7759-35-5', 'Nestorone', 'Segesterone acetate', 'Elcometrine', 'ST-1435', 'Segesterone acetate [USAN]', '17-Hydroxy-16-methylene-19-norpregn-4-ene-3,20-dione acetate', '9AMX4Q13CC', '16-Methylene-17-alpha-acetoxy-19-nor-4-pregnene-3,20-dione', '19-Norpregn-4-ene-3,20-dione, 17-(acetyloxy)-16-methylene-', 'Segesterone acetate (USAN)', 'ST 1435', '(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-16-methylene-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'Elcometrine;ST-1435', 'UNII-9AMX4Q13CC', 'segesterone-acetate', 'Nestorone (TN)', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate', '16-methylene-17alpha-acetoxy-19-nor-4-pregnen-3,20-dione', 'ELCOMETRINE [MI]', 'SCHEMBL1261001', 'CHEMBL3707377', 'Elcometrine;Nestorone;ST-1435', 'Nestorone, >=97% (HPLC)', 'DTXSID70998804', 'CHEBI:135563', '16-Methylene-17-hydroxy-19-norpregn-4-ene-3,20-dione acetate', 'BCP12737', '19-Norpregn-4-ene-3,20-dione, 17-hydroxy-16-methylene-, acetate', 'SEGESTERONE ACETATE [WHO-DD]', 'AKOS025402243', 'AC-6844', 'CS-0411', 'DB14583', 'NCGC00487114-02', 'SEGESTERONE ACETATE [ORANGE BOOK]', 'HY-13071', 'MS-25961', 'ANNOVERA COMPONENT SEGESTERONE ACETATE', 'D10986', 'E89278', 'SEGESTERONE ACETATE COMPONENT OF ANNOVERA', 'A914499', 'EN300-19790341', 'Q1978481', '1-TERT-BUTOXYCARBONYLAMINO-CYCLOPENT-3-ENECARBOXYLICACID', '16-METHYLENE-17.ALPHA.-ACETOXY-19-NOR-PREGN-4-ENE-3,20-DIONE', '17-(ACETYOXY)-16- METHYLENE -19-NONPREGN-4-ENE-3,20-DIONE', '(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-11a-methyl-2-methylidene-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', 'Elcometrine;Nestorone;ST-1435;ST 1435;ST1435', 'ST-1435; Elcometrine', 'Nestoron', 'Nestoron', '7759-35-5']	370.214409	4.185200000000004	missing	mcebio	pluskal_mce_1D1_B9_id
HLKXYZVTANABHZ-UHFFFAOYSA-N	HLKXYZVTANABHZ	NC(=O)NC(CC(=O)O)C(=O)O	NC(=O)NC(CC(=O)O)C(=O)O	Ureidosuccinic acid	['Ureidosuccinic acid', '923-37-5', 'N-Carbamoyl-DL-aspartic acid', '2-Ureidosuccinic acid', '2-(carbamoylamino)butanedioic acid', 'N-(Aminocarbonyl)-DL-aspartic acid', 'N-(Aminocarbonyl)aspartic acid', 'DL-Aspartic acid, N-(aminocarbonyl)-', 'Carbamoyl-DL-aspartic acid', 'Carbamylaspartic acid', '2-Ureidobutanedioic acid', 'NSC14983', 'Carbamyl-dl-aspartic acid', 'O3Y2KY16L1', 'CHEBI:64850', 'N-?Carbamoyl-?DL-?aspartic acid', 'MFCD00042822', 'NSC-120033', 'Succinic acid, ureido-', 'Aspartic acid, N-carbamoyl-', 'Aspartic acid, N-(aminocarbonyl)-', 'carbamoyl-aspartate', 'carbamyul-aspartate', 'carbamyl-L-aspartate', 'carbamyul-L-aspartate', 'UNII-O3Y2KY16L1', 'NSC-14983', 'N-CARBAMYL-DL-ASPARTIC ACID', 'EINECS 213-096-6', 'carbamoyl-L-aspartate', 'NSC 120033', '2-isoureidosuccinic acid', 'N-arbamoyl-L-spartic acid', 'bmse000453', 'DL-N-carbamoylaspartic acid', 'SCHEMBL163119', 'CHEMBL1161506', 'SCHEMBL22718870', 'AMY4428', 'HLKXYZVTANABHZ-UHFFFAOYSA-N', 'N-(Aminocarbonyl)aspartic acid #', 'DTXSID701030182', 'DL-2-UREIDOBUTANEDIOIC ACID', 'NSC120033', 'N-CARBAMOYLASPARTIC ACID, DL-', 'AKOS003271980', 'AKOS016844368', 'AS-57486', 'NCI60_001036', 'HY-128425', 'CS-0099507', 'NS00085325', 'S6259', 'Ureidosuccinic acid, 98.0-102.0% (T)', 'EN300-30856', 'D89188', 'A915744', 'Q2823324', 'N-Carbamoylaspartic acid', 'N-carbamoylaspartate', 'ALBB-025328', 'BBL003547', 'STK803147', 'N-\u200bCarbamoyl-\u200bDL-\u200baspartic acid', 'Ureidosuccinic acid', 'N-\u200bCarbamoyl-\u200bDL-\u200baspartic acid', '923-37-5']	176.043321	-1.4173999999999998	negative	mcebio	pluskal_mce_1D1_B9_id
RUAOVVIUGUOYHA-AATRIKPKSA-N	RUAOVVIUGUOYHA	COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1	COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1	kn-92	"['kn-92', '176708-42-2', '1283519-40-3', '(E)-N-(2-(((3-(4-CHLOROPHENYL)ALLYL)(METHYL)AMINO)METHYL)PHENYL)-4-METHOXYBENZENESULFONAMIDE', 'KN92', 'N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-4-methoxybenzenesulfonamide', 'N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-4-methoxybenzenesulfonamide', '2-[N-(4-Methoxybenzenesulfonyl)]amino-N-(4-chlorocinnamyl)-N-methylbenzylamine, monophosphate', 'N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide', 'KN-92 (free base)', 'CHEMBL520549', 'SCHEMBL23374065', 'BHA70842', 'EX-A2885', 'FD5002', 'HSCI1_000373', 'MFCD22628835', 'AKOS027251208', 'BCP9000815', 'CS-1070', 'AC-35723', 'AS-49258', 'AS-55808', 'HY-15517', '1135280-28-2', 'KN-92 (phosphate)', 'KN-92 phosphate', 'KN92 phosphate', 'KN92-H3PO4', '(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide phosphate', 'N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-4-methoxybenzenesulfonamide; phosphoric acid', 'N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-4-methoxybenzenesulfonamide;phosphoric acid', 'N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide phosphate', 'KN 92', 'FD5001', '2-[N-(4-Methoxybenzenesulfonyl)]amino-N-(4-chlorocinnamyl)-N-methylbenzylamine, Phosphate', 'DTXSID90585194', 'HMS3229H11', 'BCP28997', 'EX-A2886', 'HY-15517A', 'MFCD24369012', 's6507', 'AKOS024457990', 'CS-1263', 'AC-35454', 'J-002985', ""2-[N-(4'-Methoxybenzenesulfonyl)]amino-N-(4'-chlorophenyl)-2-propenyl-N-methylbenzylamine phosphate"", 'N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamidephosphate', 'Phosphoric acid--N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-4-methoxybenzene-1-sulfonamide (1/1)', 'kn-92', 'KN-92 (phosphate)', '1135280-28-2']"	456.127441	4.234150000000004	positive	mcebio	pluskal_mce_1D1_B9_id
TUIHIKXCMCXXJG-UHFFFAOYSA-N	TUIHIKXCMCXXJG	O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1	O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1	518058-84-9	['518058-84-9', 'KX1-004', '5-Fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide', '5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide', 'KX1004', '5-fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide.', 'KX1 004', 'SCHEMBL2735774', 'BCP09750', 'EX-A2088', 'MFCD25977063', 's6500', 'AKOS024262242', 'CS-3165', 'DS-3192', 'NCGC00371148-03', 'AC-35926', 'HY-18237', 'KX-1-004', 'FT-0699435', 'EN300-7402857', 'Z758471086', 'DA-33444', '518058-84-9', 'KX1-004', '518058-84-9']	284.096106	1.94235	both	mcebio	pluskal_mce_1D1_B9_id
UQRORFVVSGFNRO-UTINFBMNSA-N	UQRORFVVSGFNRO	CCCCN1CC(O)C(O)C(O)C1CO	CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	Miglustat	['Miglustat', '72599-27-0', 'N-Butyldeoxynojirimycin', 'Zavesca', 'NB-DNJ', 'Butyldeoxynojirimycin', 'N-Butylmoranoline', '(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol', 'N-butyl-1-deoxynojirimycin', 'BuDNJ', 'n-Butyl deoxynojirimycin', 'N-(n-Butyl)deoxynojirimycin', 'n-Butyl dnj', 'SC-48334', 'miglustatum', 'OGT 918', 'OGT-918', 'N-Butyl-DNJ', 'SC 48334', '3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R,3r,4R,5S)-', 'Brazaves', 'UNII-ADN3S497AZ', 'N-Butyldeoxynojirimycin.HCl', 'ADN3S497AZ', 'N-(n-butyl)deoxy-nojirimycin', 'SC48334', 'DTXSID6045618', 'CHEBI:50381', 'D-Glucitol, 1,5-(butylimino)-1,5-dideoxy-', 'CHEMBL1029', 'DTXCID4025618', '72599-27-0 (free base)', 'MFCD00272581', 'Miglustat [USAN]', 'MIGLUSTAT (MART.)', 'MIGLUSTAT [MART.]', '3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-', '1,5-(BUTYLIMINO)-1,5-DIDEOXY-D-GLUCITOL', 'Vevesca', 'N-Butyldeoxynojirimycin;NB-DNJ;OGT918', 'Zavesca (TN)', 'CAS-72599-27-0', 'N-Bu-DNJ', 'N-Butyl-deoxynojirimycin', 'NBV', 'Yargesa', 'Miglustat [USAN:INN:BAN]', 'NCGC00018140-02', 'Brazaves (TN)', 'OPFOLDA', 'MIGLUSTAT [INN]', 'MIGLUSTAT [JAN]', 'MIGLUSTAT [MI]', '1,5-Dideoxy-1,5-N-butylimino-D-glucitol', 'MIGLUSTAT [VANDF]', 'MIGLUSTAT [WHO-DD]', 'N-(n-butyl)-1,5-dideoxy-1,5-imino-D-glucitol', 'MIGLUSTAT [EMA EPAR]', 'Miglustat (JAN/USAN/INN)', 'SCHEMBL246893', 'OGT918N-Butyldeoxynojirimycin', 'GTPL4841', 'OGT918', 'MIGLUSTAT [ORANGE BOOK]', 'BDBM18355', 'A16AX06', 'UQRORFVVSGFNRO-UTINFBMNSA-N', 'HMS2090N20', 'Tox21_110830', '(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol', 'AKOS028109118', 'Tox21_110830_1', 'DB00419', 'NCGC00024452-03', 'NCGC00024452-04', 'HY-17020', 'N-(n-Butyl)-1-deoxynojirimycin min. 99%', 'NS00003211', 'N-Butyldeoxynojirimycin, film (dried in situ)', 'D05032', 'P16976', 'AB00489939-10', '1,5-(BUTYLIMINO)-1,5 DIDEOXY,D-GLUCITOL', 'A850985', 'Q425911', 'SR-01000000043', 'SR-01000000043-2', 'W-203639', 'Z2379810058', '3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-,(2R-(2alpha,3beta,4alpha,5beta))-', '1,5-(Butylimino)-1,5-dideoxy-D-glucitol(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol', '134282-77-2', '210110-90-0', 'Miglustat (hydrochloride)', 'Miglustat hydrochloride', 'N-Butyldeoxynojirimycin, Hydrochloride', 'N-Butyldeoxynojirimycin hydrochloride', 'SMR000058560', '(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride', 'MLS000069516', 'Miglustat HCl', 'Opera_ID_475', 'N-Butyldeoxynojirimycin HCl', 'CHEMBL1329690', 'SCHEMBL11898780', 'N-Butyldeoxynojirimycin, Hydrochloride;NB-DNJ hydrochloride;OGT918 hydrochloride', 'N-Butyldeoxynojirimycin middot HCl', 'HY-17020A', 'MFCD00269940', 'AKOS024457437', 'Miglustat HCl; N-Butyldeoxynojirimycin', 'AC-33704', 'AS-79087', 'N-(n-Butyl)deoxynojirimycin hydrochloride', 'N-Butyl-DNJ,HCl;Miglustat(hydrochloride)', 'E73460', 'A912326', 'EN300-19750339', 'N-(N-BUTYL)DEOXYNOJIRIMYCIN, HYDROCHLORIDE', 'W-201839', '(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-,3,4,5-Piperidinetriol Hydrochloride', '(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol hydrochloride', '3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, hydrochloride (1:1), (2R,3R,4R,5S)-', 'N-Butyldeoxynojirimycin (hydrochloride); NB-DNJ (hydrochloride); OGT 918 (hydrochloride)', 'Miglustat', 'Miglustat (hydrochloride)', '210110-90-0']	219.147058	-1.4542999999999997	positive	mcebio	pluskal_mce_1D1_B9_id
ZKDXRFMOHZVXSG-HNNXBMFYSA-N	ZKDXRFMOHZVXSG	CC(C)C(CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1	CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c(C(=O)O)cc2)c2ncn(C(C)C)c2n1	Purvalanol B	['Purvalanol B', '212844-54-7', 'PURVALANOL', '(R)-2-chloro-4-((2-((1-hydroxy-3-methylbutan-2-yl)amino)-9-isopropyl-9H-purin-6-yl)amino)benzoic acid', 'NG 95', '(2R)-2-[[6-[(3-CHLORO-4-CARBOXYPHENYL)AMINO]-9-(1-METHYLETHYL)-9H-PURIN-2-YL]AMINO]-3-METHYL-1-BUTANOL', 'CHEMBL23254', 'CHEBI:49840', 'NG-95', 'MFCD04118312', '2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid', 'PurvalanolB', '2-Chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-(1-methylethyl)-9H-purin-6-yl]amino]benzoic acid', 'Purvalanol B(NG 95)', 'Purvalanol B(NG-95)', 'purvalanol-B', '2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl)amino]benzoic acid', '2-chloro-4-[(2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]benzoic acid', '2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}benzoic acid', '2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl]amino}benzoic acid', '2-chloro-4-{[2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}benzoic acid', 'Tocris-1581', '1v0p', 'SCHEMBL27951', 'BDBM7478', 'GTPL7806', 'NG95', 'EX-A354', 'DTXSID201317921', 'HMS3268E21', 'HMS3412L09', 'HMS3676L09', 'BCP01952', 'NG 95;NG95;NG-95', 'AKOS024456681', 'AM84743', 'CS-1714', 'DB02733', 'NCGC00025220-01', 'NCGC00025220-02', 'NCGC00025220-03', 'NCGC00025220-04', 'Purvalanol B, >=97% (HPLC), solid', '(R)-2-chloro-4-(2-(1-hydroxy-3-methylbutan-2-ylamino)-9-isopropyl-9H-purin-6-ylamino)benzoic acid', 'AC-35738', 'AS-16225', 'HY-18299', 'NS00068318', 'S0500', 'SR-01000597589', 'J-502183', 'SR-01000597589-1', 'BRD-K41564320-001-01-2', 'Q27088484', 'Purvalanol B', 'Purvalanol B', '212844-54-7']	432.167666	2.30624	both	mcebio	pluskal_mce_1D1_B9_id
WPGGHFDDFPHPOB-BBWFWOEESA-N	WPGGHFDDFPHPOB	O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1	O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1	Mitiglinide	['Mitiglinide', '145375-43-5', 'Mitiglinide calcium', 'Mitiglinide [INN]', 'Kad-1229', 'D86I0XLB13', '(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid', 'KAD 1229', '(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid', '(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxidanylidene-2-(phenylmethyl)butanoic acid', 'MITIGLINIDE [MI]', '[2(s)-cis]-octahydro-gamma-oxo-alpha-(phenylmethyl)-2h-isoindole-2-butanoic acid', 'MITIGLINIDE [MART.]', 'UNII-D86I0XLB13', 'SCHEMBL49085', 'MITIGLINIDE [WHO-DD]', 'CHEMBL471498', 'DTXSID4048303', 'CHEBI:135349', 'WPGGHFDDFPHPOB-BBWFWOEESA-N', 'HY-B0682', 'AC-632', 'AKOS025149480', 'DB01252', 'CS-0009585', 'NS00068476', 'Q266321', '(S)-2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionic acid', '(-)-(2S,3A,7A-CIS)-A-BENZYLHEXAHYDRO-.GAMMA.-OXO-2-ISOINDOLINEBUTYRIC ACID', '(-)-(2S,3a,7a-cis)-alpha-Benzylhexahydro-gamma-oxo-2-isoindolinebutyric acid', '(S)-2-Benzyl-4-((3aR,7aS)-octahydro-2H-isoindol-2-yl)-4-oxobutanoic acid', '(S)-2-benzyl-4-((3aR,7aS)-1H-isoindol-2(3H,3aH,4H,5H,6H,7H,7aH)-yl)-4-oxobutanoic acid', '9I0', '207844-01-7', 'MFCD08458378', '145525-41-3', 'Mitiglinide (Calcium)', 'P5WOR98G68', 'S21403', '2H-Isoindole-2-butanoic acid, octahydro-gamma-oxo-alpha-(phenylmethyl)-, calcium salt, hydrate (2:1:2), (alphaS,3aR,7aS)-', 'calcium;(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate', 'KAD-1229 calcium salt', 'calcium (S)-2-benzyl-4-((3aR,7aS)-octahydro-2H-isoindol-2-yl)-4-oxobutanoate', 'UNII-P5WOR98G68', '2-Benzyl-3-(hexahydro-2-isoindolinylcarbonyl)propionate', 'S 21403', 'Calcium 2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionate dihydrate', 'MFCD09955408', '2H-Isoindole-2-butanoic acid, octahydro-gamma-oxo-alpha-(phenylmethyl)-, calcium salt (2:1), (alphaS,3aR,7aS)-', 'Mitiglinide (calcium salt)', '2H-Isoindole-2-butanoic acid, octahydro-gamma-oxo-alpha-(phenylmethyl)-, calcium salt, (2(S)-cis)-', 'SCHEMBL1649332', 'CHEBI:31740', 'DTXSID90872410', 'Calcium 2-benzyl-4-((3aR,7aS)-hexahydro-1H-isoindol-2(3H)-yl)-4-oxobutanoate', 'ANHYDROUS MITIGLINIDE CALCIUM', 'MITIGLINIDE CALCIUM ANHYDROUS', 'MITIGLINIDE CALCIUM [WHO-DD]', 'AKOS015950796', 'AM84417', 'MITIGLINIDE CALCIUM SALT ANHYDROUS', 'AS-80674', 'M3177', 'MITIGLINIDE CALCIUM SALT ANHYDROUS [MI]', 'J-008096', 'Q27286263', '(s)-2-benzyl-4-oxo-4-(cis-perhydroisoindol-2-yl)butyric acid calcium salt', 'calcium bis((2S)-4-[(3aR,7aS)-octahydro-1H-isoindol-2-yl]-2-benzyl-4-oxobutanoate)', '2H-ISOINDOLE-2-BUTANOIC ACID, OCTAHYDRO-.GAMMA.-OXO-.ALPHA.-(PHENYLMETHYL)-, CALCIUM SALT (2:1), (.ALPHA.S,3AR,7AS)-', 'KAD-1229; S21403', 'Mitiglinide', 'Mitiglinide (Calcium)', '145525-41-3']	315.183444	2.913890000000001	positive	mcebio	pluskal_mce_1D1_B9_id
XEUVNVNAVKZSPT-JTJYXVOQSA-N	XEUVNVNAVKZSPT	CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NCCCCCC(N)=O)C(C)CC	CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC	dihexa	['dihexa', '1401708-83-5', 'L-Isoleucinamide, N-(1-oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-', 'N-hexanoic-Tyr-Ile-(6) aminohexanoic amide', '9WYX65A5C2', 'PNB-0408', '6-(2-(2-Hexanamido-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)hexanamide', '(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide', '6-[(2S,3S)-2-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]hexanamide', 'Hexanoyl-Tyr-Ile-Ahx-NH2', 'UNII-9WYX65A5C2', 'DTXSID701032895', 'GLXC-25923', 'ATH-1001', 'AKOS040759118', 'CS-6864', 'HY-16969', 'PNB-0408; Hexanoyl-Tyr-Ile-Ahx-NH2', 'TS-09667', 'N-(1-OXOHEXYL)-L-TYROSYL-N-(6-AMINO-6-OXOHEXYL)-L-ISOLEUCINAMIDE', 'PNB-0408; N-hexanoic-Try-Ile-(6)-amino hexanoic amide; Hexanoyl-Tyr-Ile-Ahx-NH2', 'dihexa', 'Dihexa', '1401708-83-5']	504.331171	2.175480000000001	both	mcebio	pluskal_mce_1D1_B9_id
NGBKFLTYGSREKK-PMACEKPBSA-N	NGBKFLTYGSREKK	CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	N-Cbz-val-phe-al	['N-Cbz-val-phe-al', 'Calpain Inhibitor III', 'Cbz-val-phe-H', 'MDL 28170', 'MDL-28170', 'Z-Val-Phe-H', 'N-Benzyloxycarbonylvalylphenylalaninal', 'Carbobenzoxyvalylphenylalanine aldehyde', '88191-84-8', 'N-Benzyloxycarbonylvalylphenylalanine aldehyde', 'WCJ9LQ197S', 'CHEMBL286722', 'CHEBI:82818', 'Cbz-valpheh', 'MDL28170', 'benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate', '756485-04-8', 'UNII-WCJ9LQ197S', 'Carbobenzoxy-valinyl-phenylalaninal', 'Cbz-Val-Phe-CHO', 'Z-Val-Phe-al', 'CBz(L)-Val-Phe-H', 'Lopac-M-6690', 'Phenylmethyl ((1S)-1-((((1S)-1-formyl-2-phenylethyl)amino)carbonyl)-2-methylpropyl)carbamate', 'Lopac0_000730', 'BSPBio_001557', 'KBioGR_000277', 'KBioSS_000277', 'SCHEMBL5133312', 'BCBcMAP01_000248', 'GTPL10745', 'KBio2_000277', 'KBio2_002845', 'KBio2_005413', 'KBio3_000553', 'KBio3_000554', '[1-(1-Formyl-2-phenyl-ethylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester', 'NGBKFLTYGSREKK-PMACEKPBSA-N', 'Bio2_000277', 'Bio2_000757', 'DTXSID801007990', 'HMS1361N19', 'HMS1791N19', 'HMS1989N19', 'HMS3262A22', 'HMS3402N19', 'MDL-2170', 'MDL-28170; Z-Val-Phe-CHO', 'Tox21_500730', 'BDBM50014577', 'CCG-204815', 'LP00730', 'MDL 28,170', 'SDCCGSBI-0050708.P003', 'IDI1_034027', 'NCGC00015696-01', 'NCGC00094076-01', 'NCGC00094076-02', 'NCGC00094076-03', 'NCGC00094076-04', 'NCGC00094076-05', 'NCGC00094076-06', 'NCGC00261415-01', 'Carbamic acid, ((1S)-1-((((1S)-1-formyl-2-phenylethyl)amino)carbonyl)-2-methylpropyl)-, phenyl ester', 'Carbamic acid, (1-(((1-formyl-2-phenylethyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (S-(R*,R*))-', 'n-benzyloxycarbonyl-l-valyl-l-phenylalaninal', 'EU-0100730', 'L-benzyloxycarbonyl-L-valyl-L-phenylalaninal', 'M 6690', 'SR-01000076004', 'SR-01000076004-1', 'BRD-K43245338-001-02-4', 'Q27156387', 'N-[N-[(Phenylmethoxy)carbonyl]-L-valyl]-L-phenylalanine, aldehyde deriv.', '[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester', 'Benzyl ((S)-3-methyl-1-oxo-1-(((S)-1-oxo-3-phenylpropan-2-yl)amino)butan-2-yl)carbamate', 'benzyl (S)-3-methyl-1-oxo-1-((S)-1-oxo-3-phenylpropan-2-ylamino)butan-2-ylcarbamate', '2-{[(Benzyloxy)(hydroxy)methylidene]amino}-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanimidic acid', 'benzyl [(2S)-3-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]amino}butan-2-yl]carbamate', 'CARBAMIC ACID, N-((1S)-1-(((1-FORMYL-2-PHENYLETHYL)AMINO)CARBONYL)-2-METHYLPROPYL)-, PHENYLMETHYL ESTER', 'Z-VF-aldehyde', 'Z-Val-Phe-aldehyde', 'N-Cbz-val-phe-al', 'MDL-28170', '88191-84-8']	382.189257	2.754380000000001	positive	mcebio	pluskal_mce_1D1_B10_id
IYAYHZZWYNXHEQ-UHFFFAOYSA-N	IYAYHZZWYNXHEQ	O=C(Nc1cc(Br)ccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1	O=C(Nc1cc(Br)ccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1	AK-7	['AK-7', '420831-40-9', '3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide', 'AK 7', 'C19H21BrN2O3S', '3-(azepane-1-sulfonyl)-N-(3-bromophenyl)benzamide', 'SIRT2 Inhibitor II, AK-7', 'CHEMBL3222141', '308B6B695N', 'Benzamide, N-(3-bromophenyl)-3-((hexahydro-1H-azepin-1-yl)sulfonyl)-', 'UNII-308B6B695N', 'Oprea1_876929', '3-(1-azepanylsulfonyl)-N-(3-bromophenyl)benzamide', '3-(1-Azepanylsulfonyl)-N-(3-bromphenyl)benzamide', 'MLS006011706', 'SCHEMBL1095726', 'DTXSID30194926', 'HMS3740I05', 'HMS3886F07', 'BCP09325', 'EX-A4162', 'VRA83140', 'BDBM50008859', 'HB3747', 'MFCD03140195', 's5914', 'AKOS001632674', 'CS-3223', 'AK-7, >=98% (HPLC)', 'NCGC00347936-01', 'NCGC00347936-06', 'AC-35414', 'BS-16806', 'HY-16691', 'SMR004703433', 'EU-0004902', 'FT-0702786', 'EN300-122270', 'AB00115363-01', 'SR-01000432494', '3-(1-azepanylsulfonyl-)-N-(3-bromophenyl)benzamide', 'SR-01000432494-1', 'Q27255930', 'Z27789153', 'N-(3-Bromophenyl)-3-[(hexahydro-1H-azepin-1-yl)sulfonyl]benzamide', 'DA-35352', 'AK-7', 'AK-7', '420831-40-9']	436.045626	3.7227700000000032	negative	mcebio	pluskal_mce_1D1_B10_id
JIMHYXZZCWVCMI-ZSOIEALJSA-N	JIMHYXZZCWVCMI	O=C(O)c1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	O=C(O)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	307510-92-5	['307510-92-5', 'CFTRinh-172', 'CFTR(inh)-172', 'CFTR Inh-172', 'CFTR Inhibitor-172', '4-[4-oxo-2-thioxo-3-(3-trifluoromethyl-phenyl)-thiazolidin-(5z)-ylidenemethyl]-benzoic acid', 'CHEMBL461939', '3-[(3-Trifluoromethyl)phenyl]-5-[(4-carboxyphenyl)methylene]-2-thioxo-4-thiazolidinone', '4-{[(5Z)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl}benzoic acid', '4-((4-oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-5-ylidene)methyl)benzoic acid', 'benzoic acid, 4-[[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]-', '(inh)-172', 'Cystic fibrosis transmembrane conductance regulator inhibitor CFTR(inh)-172', 'EX-A2298', 'BDBM50244767', 'MFCD06411408', 'AKOS000365470', 'CS-3185', '4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]benzoic acid', '4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid', 'AC-32674', 'BS-16477', 'HY-16671', 'BIM-0044592.P001', 'C74583', 'J-018109', 'CFTRinh 172; CFTR(inh)-172; CFTR Inhibitor-172', '4-[4-Oxo-2-thioxo-3-(3-trifluoromethyl-phenyl)-thiazolidin-5-ylidenemethyl]-benzoic acid;', '4-[4-Oxo-2-thioxo-3-(3-trifluoromethyl-phenyl)-thiazolidin-5Z)-ylidenemethyl]-benzoic acid', '5-[(4-Carboxyphenyl)methylene]-2-thioxo-3-[(3-trifluoromethyl)phenyl-4-thiazolidinone', '(Z)-4-((4-oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-5-ylidene)methyl)benzoic acid', 'CFTRinh 172', 'CFTR Inhibitor 172', '3-((3-trifluoromethyl)phenyl)-5-((3-carboxyphenyl)methylene)-2-thioxo-4-thiazolidinone', 'CFinh-172', 'EC-000.1908', 'STL032754', '4-[(Z)-{4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid', '307510-92-5', 'CFTR(inh)-172', '307510-92-5']	409.00542	4.264660000000002	missing	mcebio	pluskal_mce_1D1_B10_id
WTHKAJZQYNKTCJ-UHFFFAOYSA-N	WTHKAJZQYNKTCJ	Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1	Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1	N-Benzyl-p-toluenesulfonamide	['N-Benzyl-p-toluenesulfonamide', '1576-37-0', 'N-Tosylbenzylamine', 'N-Benzyl-4-methylbenzenesulfonamide', 'N-Benzyl-4-methyl-benzenesulfonamide', 'N-Benzyl-p-toluenesulphonamide', 'Benzenesulfonamide, 4-methyl-N-(phenylmethyl)-', 'p-Toluenesulfonamide, N-benzyl-', 'N-benzyl-4-methylbenzene-1-sulfonamide', '4-Methyl-N-(phenylmethyl)benzenesulfonamide', 'N-Benzyl-p-toluene sulphonamide', 'CHEMBL1332361', 'MFCD00159328', 'N-Benzyl-p-toluenesulfonamide;N-Tosylbenzylamine', 'BRN 2217277', 'AI3-30867', 'NSC37123', 'NSC 37123', 'Tocris-1870', 'Probes1_000098', 'Probes2_000056', 'Cambridge id 5116373', 'TimTec1_000144', 'Oprea1_691087', 'Oprea1_824524', 'CBDivE_002319', '3-12-00-02328 (Beilstein Handbook Reference)', 'MLS001209249', 'n-benzyl-p-toluenesulfonarnide', 'SCHEMBL198318', 'DTXSID40166290', 'CHEBI:114205', 'HMS1534G12', 'HMS2833D03', 'HMS3268M08', 'HMS3412L18', 'HMS3676L18', 'BDBM50046167', 'NSC-37123', 'AKOS000506046', 'N-Benzyl-4-methylbenzenesulfonamide #', 'CS-3222', 'NCGC00025316-01', 'NCGC00025316-02', 'NCGC00025316-03', 'AS-15817', 'HY-16690', 'SMR000504783', 'SY053403', 'B3082', 'FT-0663056', 'EN300-15765', 'D70200', 'A883488', 'SR-01000597548', 'J-009430', 'SR-01000597548-1', 'BRD-K64178227-001-01-7', 'BRD-K64178227-001-04-1', 'Q27195409', 'Z45508789', '4-Methyl-N-(Phenylmethyl)-Benzenesulfonamid', 'ANGC-1576-37-0', 'BTS', 'N-Benzyl-p-toluenesulfonamide; N-Tosylbenzylamine', 'N-Benzyl-p-toluenesulfonamide', 'BTS', '1576-37-0']	261.08235	2.2560900000000004	missing	mcebio	pluskal_mce_1D1_B10_id
LGUUETDTMQTHML-UHFFFAOYSA-N	LGUUETDTMQTHML	Cc1c(S(=O)(=O)Nc2nc(NCCc3ccccc3)nc3c2CN(Cc2ccccc2)CC3)cccc1Cl	Cc1c(S(=O)(=O)Nc2nc(NCCc3ccccc3)nc3c2CN(Cc2ccccc2)CC3)cccc1Cl	CaMKII-IN-1	['CaMKII-IN-1', '1208123-85-6', 'BenzenesulfonaMide, 3-chloro-2-Methyl-N-[5,6,7,8-tetrahydro-2-[(2-phenylethyl)aMino]-6-(phenylMethyl)pyrido[4,3-d]pyriMidin-4-yl]-', 'N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-2-methylbenzenesulfonamide', 'CHEMBL1270331', '3-chloro-2-methyl-N-[5,6,7,8-tetrahydro-2-[(2-phenylethyl)amino]-6-(phenylmethyl)pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide', 'SCHEMBL23374072', 'EX-A510', 'BCP19054', 'BDBM50329499', 'MFCD25977086', 'AKOS025142356', 'CS-3440', 'NCGC00390581-01', 'HY-18271', 'MS-30041', 'FT-0724526', 'F17417', 'A892035', '3-Chloro-2-methyl-N-[5,6,7,8-tetrahydro-2-[(2-phenylethyl)amino]-6-(phenylmethyl)pyrido[4,3-d]pyrimidin-4-yl]-benzenesulfonamide', 'N-(6-benzyl-2-(phenethylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)-3-chloro-2-methylbenzenesulfonamide', 'DA-25558', 'CaMKII-IN-1', 'CaMKII-IN-1', '1208123-85-6']	547.180874	4.309340000000003	both	mcebio	pluskal_mce_1D1_B10_id
DHYXNIKICPUXJI-UHFFFAOYSA-N	DHYXNIKICPUXJI	CC(C)N(C(=O)n1cnn(-c2c(Cl)cc(Cl)cc2)c1=O)c1c(F)cc(F)cc1	CC(C)N(C(=O)n1cnn(-c2c(Cl)cc(Cl)cc2)c1=O)c1c(F)cc(F)cc1	Ipfencarbazone	"['Ipfencarbazone', '212201-70-2', 'Ipfencarbazone [ISO]', 'UQ14O0CKS1', '4H-1,2,4-Triazole-4-carboxaMide, 1-(2,4-dichlorophenyl) -N-(2,4-difluorophenyl)-1,5-dihydro-N-(1-Methylethyl)- 5-oxo-', '1-(2,4-dichlorophenyl)-N-(2,4-difluorophenyl)-1,5-dihydro-N-(1-methylethyl)-5-oxo-4H-1,2,4-triazole-4-carboxamide', 'UNII-UQ14O0CKS1', 'SCHEMBL2048506', 'DTXSID0058019', 'BCP14734', 'AKOS027338690', 'CS-3301', 'AS-77024', 'HY-17515', 'NS00133883', 'Ipfencarbazone, PESTANAL(R), analytical standard', 'A1-04924', 'Q27291202', '1-(2, 4-dichlorophenyl)-N-(2, 4-difluorophenyl)-5-oxo-N-propan-2-yl-1, 2, 4-triazole-4-carboxamide', ""1-(2,4-DICHLOROPHENYL)-2',4'-DIFLUORO-1,5-DIHYDRO-N-ISOPROPYL-5-OXO-4H-1,2,4-TRIAZOLE-4-CARBOXANILIDE"", '1-(2,4-dichlorophenyl)-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide', '1-(2,4-Dichlorophenyl)-N-(2,4-difluorophenyl)-N-isopropyl-5-oxo-1H-1,2,4-triazole-4(5H)-carboxamide', '4H-1,2,4-Triazole-4-carboxamide, 1-(2,4-dichlorophenyl)-N-(2,4-difluorophenyl)-1,5-dihydro-N-(1-methylethyl)-5-oxo-; Ipfencarbazone', 'HOK-201', 'Ipfencarbazone', 'Ipfencarbazone', '212201-70-2']"	426.046187	4.831370000000003	positive	mcebio	pluskal_mce_1D1_B10_id
NJPPVKZQTLUDBO-UHFFFAOYSA-N	NJPPVKZQTLUDBO	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)OC(F)(F)F)cc1	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)OC(F)(F)F)cc1	Novaluron	['Novaluron', '116714-46-6', 'Rimon', 'Novaluron [ISO]', 'Benzamide, N-[[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]amino]carbonyl]-2,6-difluoro-', 'Z8H1B3CW0B', 'DTXSID5034773', 'CHEBI:39385', 'N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide', 'N-({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide', 'Benzamide, N-(((3-chloro-4-(1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy)phenyl)amino)carbonyl)-2,6-difluoro-', 'N-((3-Chloro-4-(1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy)phenyl)carbamoyl)-2,6-difluorobenzamide', 'N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamide', 'HSDB 7004', 'UNII-Z8H1B3CW0B', 'Pedestal', 'Rimon EC-10', 'NOVALURON [MI]', 'RIMON [HSDB]', 'OSCAR 10CE', 'SCHEMBL26984', 'DIAMOND (INSECTICIDE)', 'Benzamide, N-3-chloro-4-(1,1,2-trifluoro)-2-(trifluoromethoxy)ethoxyphenyl-amino-carbonyl-2,6-difluoro-', 'CHEMBL1869031', 'DTXCID3014773', 'AMY12537', 'BCP33320', 'Tox21_300959', 'MFCD04112632', 's5475', 'AKOS005063565', 'CCG-269636', 'CS-3305', 'NCGC00163902-01', 'NCGC00163902-02', 'NCGC00163902-03', 'NCGC00163902-04', 'NCGC00254861-01', 'AS-15773', 'HY-17519', 'CAS-116714-46-6', 'FT-0631085', 'NS00003651', 'Novaluron, PESTANAL(R), analytical standard', 'C18875', 'Q1900206', '1-(3-chloro-4-(1,1,2-trifluoro-2-trifluoromethoxyethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea', 'BENZAMIDE, N-(((3-CHLORO-4-(1,1,2-TRIFLUORO-2- (TRIFLUOROMETHOXY)ETHOXY)PHENYL)AMINO)CARBONYL)-2,6- DIFLUORO-', 'BENZAMIDE, N-3-CHLORO-4-(1,1,2-TRIFLUORO)-2- (TRIFLUOROMETHOXY)ETHOXYPHENYL-AMINO-CARBONYL-2,6-DIFLUORO-', 'N-(3-chloro-4-(1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy)phenylcarbamoyl)-2,6-difluorobenzamide', '1-[3-Chloro-4-(1,1,2-trifluoro-2-trifluoromethoxyethoxy)phenyl]-3-(2,6-difluorobenzoyl)urea', 'Novaluron', 'Novaluron', '116714-46-6']	492.01231	4.485970000000001	negative	mcebio	pluskal_mce_1D1_B10_id
IQPSEEYGBUAQFF-UHFFFAOYSA-N	IQPSEEYGBUAQFF	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	pantoprazole	['pantoprazole', '102625-70-7', 'Pantozol', 'Protonix', 'Pantoprazolum', 'Pantoprazol', 'Pantoloc', 'BY-1023', 'SK&F-96022', 'Altopan', 'Panyocid', 'Zovanta', 'Pantoprazol [INN-Spanish]', 'Pantoprazolum [INN-Latin]', 'SK&F 96022', 'apo-Pantoprazole', 'Pantecta Control', 'BY 1023', 'SKF-96022', 'Controloc Control', 'HSDB 7292', 'Protonix I.V.', '(+)-(R)-Pantoprazole', 'SK-96022', '(S)-Pantoprazole', 'UNII-D8TST4O562', 'NSC-759257', 'CHEBI:7915', 'D8TST4O562', '1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-', 'Somac Control', 'DTXSID4023416', 'Pantoloc Control', 'Pantozol Control', '6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole', 'BY1023', 'CHEMBL1502', '(+/-)-PANTOPRAZOLE', '5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridyl)methyl)sulfinyl)benzimidazole', 'DTXCID803416', 'Pantoprazole sodium hydrate', 'EC 600-331-6', '5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', 'NSC 759257', 'NCGC00095188-01', 'Pantoprazol (INN-Spanish)', 'Pantoprazolum (INN-Latin)', '6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', 'PANTOPRAZOLE (MART.)', 'PANTOPRAZOLE [MART.]', '1H-BENZIMIDAZOLE, 5-(DIFLUOROMETHOXY)-2-(((3,4-DIMETHOXY-2-PYRIDYL)METHYL)SULFINYL)-', '2-(((3,4-Dimethoxy-2-pyridinyl)methyl)-sulfinyl)-5-methyl-1H-1,3-benzimidazole', '2-(((3,4-DIMETHOXYPYRIDIN-2-YL)METHYL)SULFINYL)-5-DIFLUOROMETHOXY-1H-BENZIMIDAZOLE', '5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-1h-benzimidazole', '6-(DIFLUOROMETHOXY)-2-(((3,4-DIMETHOXY-2-PYRIDINYL)METHYL)SULFINYL)-1H-BENZIMIDAZOLE', '6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole', 'CAS-102625-70-7', 'Pantoprazole (USAN/INN)', 'Pantoprazole [USAN:INN:BAN]', '5-(difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]benzimidazole', '(R)-Pantoprazole', 'SKF96022', 'Pantoprazole (Protonix)', '164579-32-2', 'PANTOPRAZOLE [MI]', '5-(Difluoromethoxy)-2-', 'PANTOPRAZOLE [INN]', 'PANTOPRAZOLE [HSDB]', 'PANTOPRAZOLE [USAN]', 'PANTOPRAZOLE [VANDF]', 'SCHEMBL29465', 'BSPBio_002320', 'MLS003882559', 'BIDD:GT0003', 'PANTOPRAZOLE [WHO-DD]', 'SPECTRUM1505818', 'GTPL7260', 'PANTOPRAZOLE [EMA EPAR]', 'A02BC02', 'HMS1922H20', 'HMS2090H03', 'HMS2093F14', 'Pharmakon1600-01505818', 'BCP20279', 'BCP21400', 'Tox21_111477', 'AC-679', 'BDBM50241342', 'MFCD00870182', 'NSC759257', 's2105', 'AKOS015894910', 'AKOS034831879', 'Tox21_111477_1', 'CCG-213558', 'CCG-268437', 'CS-3161', 'DB00213', 'SB17368', '5-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', 'NCGC00095188-02', 'NCGC00095188-03', 'NCGC00095188-04', 'NCGC00095188-05', 'NCGC00389443-01', 'BS-14224', 'HY-17507', 'SMR002533625', 'SBI-0206873.P001', 'FT-0602547', 'NS00000297', 'P2262', 'D05353', 'AB01275513-01', 'AB01275513_02', 'A800593', 'A901011', 'EN300-19767202', 'Q286846', 'SR-01000763715', 'J-000744', 'SR-01000763715-3', '5-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)', 'BRD-A22380646-001-01-5', 'BRD-A22380646-001-02-3', '(R)-(+)-Pantoprazole;(+)-(R)-Pantoprazole;Pantoprazole Isomer(R) Impurity', '5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', '5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-Difluoromethoxy-2-(3,4-dimethoxy-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '5-Difluoromethoxy-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', '6-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '6-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole', '(R)-(+)-Pantoprazole;R-enantiomer of Pantoprazole;(R)-Pantoprazole;5-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole ;5-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole. - See more at: https://www.clearsynth.com/en/CST38666.html#sthash.yGNPTXpx.dpuf', '(R)-6-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '(S)-6-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'Pantoprazole-d3', 'PANTOPRAZOLE SODIUM SALT', '(S)-(-)-Pantoprazole', '5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole', 'STL451032', '154644-14-1', '5-(DIFLUOROMETHOXY)-2-[[(3,4-DIMETHOXY-2-PYRIDINYL)METHYL]SULFINYL]-1H-BENZIMIDAZOLE(Sodium salt form)', '138786-67-1', 'Pantoprazole (sodium)', 'Pantoprazole Sodium [USAN]', 'S9363155XL', 'BY1023 (sodium); SKF96022 (sodium)', 'Controloc', 'Protonix DR', 'Protonix IV', 'Pantoprazole sodium sesquihydrate', 'Protonix delayed-release', 'Somac', 'UNII-S9363155XL', 'BCP07444', 'PANTOPRAZOLE SODIUM ANHYDROUS', 'HY-17507A', 'PANTOPRAZOLE SODIUM SALT [MI]', 'AKOS015852182', 'AKOS015960812', 'CS-3494', '5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole sodium', 'PANTOPRAZOLE SODIUM ANHYDROUS [WHO-DD]', 'A921877', 'J-007177', '1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-, sodiums salt', 'sodium(S)-6-(difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide', 'pantoprazole', 'Pantoprazole (sodium)', '138786-67-1']	383.075133	0.90593	positive	mcebio	pluskal_mce_1D1_B10_id
DBXFMOWZRXXBRN-LWKPJOBUSA-N	DBXFMOWZRXXBRN	COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1	COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1	Valifenalate	['Valifenalate', '283159-90-0', 'Valiphenal', 'Valifenalate [ISO]', 'S4BR27QQ5S', 'IR 5885', 'IR5885;Valiphenal', 'methyl 3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate', 'Valifenalate isomer 1', 'Valifenalate isomer 2', 'UNII-S4BR27QQ5S', 'SCHEMBL1138368', 'DTXSID6058051', 'CHEBI:83610', 'DBXFMOWZRXXBRN-LWKPJOBUSA-N', 'EX-A3342', 'CS-3304', 'AS-77009', 'HY-17518', 'NS00098472', 'D94923', 'Valifenalate, PESTANAL(R), analytical standard', 'Q19310729', 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate', 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate', 'beta-Alanine, N-((1-methylethoxy)carbonyl)-L-valyl-3-(4-chlorophenyl)-, methyl ester', 'Methyl (3RS)-3-(4-chlorophenyl)-N-(N-(isopropoxycarbonyl)-L-valyl)-beta-alaninate', 'methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', 'METHYL 3-(4-CHLOROPHENYL)-N-(((1-METHYLETHOXY)CARBONYL)-L-VALYL)-.BETA.-ALANINATE', 'Methyl 3-(4-chlorophenyl)-N-(((1-methylethoxy)carbonyl)-L-valyl)-beta-alaninate', 'methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate', '.BETA.-ALANINE, N-((1-METHYLETHOXY)CARBONYL)-L-VALYL-3-(4-CHLOROPHENYL)-, METHYL ESTER', 'Benzenepropanoic acid, 4-chloro-.beta.-[[(2S)-3-methyl-2-[[(1-methylethoxy)carbonyl]amino]-1-oxobutyl]amino]-, methyl ester', 'METHYL (3RS)-3-(4-CHLOROPHENYL)-N-(N-(ISOPROPOXYCARBONYL)-L-VALYL)-.BETA.-ALANINATE', '3-[[(S)-2-[[(Isopropyloxy)carbonyl]amino]-3-methylbutyryl]amino]-3-(4-chlorophenyl)propanoic acid methyl ester', 'IR5885; Valiphenal', 'Valifenalate', 'Valifenalate', '283159-90-0']	398.16085	3.164890000000001	both	mcebio	pluskal_mce_1D1_B10_id
AZKVWQKMDGGDSV-BCMRRPTOSA-N	AZKVWQKMDGGDSV	COC(=O)C1=COC(O)C2C(CO)=CCC12	COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12	Genipin	['Genipin', '6902-77-8', '(+)-Genipin', 'CHEBI:5298', '1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl ester', 'A3V2NE52YG', 'ST080860', 'methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'C09780', 'MFCD00888600', 'methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate', '(1R,4aS,7aS)-methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'Methyl (1S,2R,6S)-2-Hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate', 'AC1L9CSN', 'UNII-A3V2NE52YG', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A,5,7A-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1R,4AS,7AS)-', 'Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, (1R,4aS,7aS)-', 'SureCN34249', 'SCHEMBL34249', 'MLS006010198', 'CHEMBL459016', 'DTXSID30894999', 'AZKVWQKMDGGDSV-BCMRRPTOSA-N', 'HMS3261H13', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A,5,7A-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1R-(1.ALPHA.,4A.ALPHA.,7A.ALPHA.))-', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A.ALPHA.,5,7A.ALPHA.-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER', 'EX-A4263', 'Tox21_500516', 'AM1140', 'BDBM50565452', 'Genipin, >=98% (HPLC), powder', 's2412', 'AKOS015851487', 'AC-8847', 'BCP9000722', 'CCG-221820', 'CS-1096', 'LP00516', 'SDCCGSBI-0633724.P001', 'NCGC00186010-01', 'NCGC00186010-03', 'NCGC00186010-10', 'NCGC00261201-01', 'AS-18947', 'HY-17389', 'SMR001456266', 'G0458', 'NS00097440', 'AB01566854_01', 'EN300-7409283', 'A836320', 'J-521411', 'Q1463401', 'BRD-K28824103-001-04-4', 'Genipin is known as an aglycone dervied from Geniposide.', 'Z2044761865', '(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester', '(1R,4aS,7aS)-1-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-4-carboxylic acid methyl ester', '1202641-87-9', 'Cyclopenta(c)pyran-4-carboxylic acid, 1,4a-alpha,5,7a-alpha-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester', 'Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methylester, (1R,4aS,7aS)-', 'Genipin', 'Genipin', '6902-77-8']	226.084124	-0.0532999999999999	missing	mcebio	pluskal_mce_1D1_B10_id
WPALTCMYPARVNV-UHFFFAOYSA-N	WPALTCMYPARVNV	CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl	CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl	tolfenpyrad	['tolfenpyrad', '129558-76-5', '4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)-1H-pyrazole-5-carboxamide', 'Tolfenpyrad [ISO]', '1H-Pyrazole-5-carboxamide, 4-chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-', 'OHA74571QT', 'CHEBI:38628', '4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)pyrazole-5-carboxamide', '4-Chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)-benzyl)-1H-pyrazole-5-carboxamide', 'MMV688934', '4-chloro-3-ethyl-1-methyl-N-((4-(4-methylphenoxy)phenyl)methyl)-1H-pyrazole-5-carboxamide', '4-chloro-3-ethyl-1-methyl-N-[4-(4-methylphenoxy)benzyl]-1H-pyrazole-5-carboxamide', '4-CHLORO-3-ETHYL-1-METHYL-N-[4-(P-TOLYLOXY)BENZYL]PYRAZOLE-5-CARBOXAMIDE', 'OMI 88', 'UNII-OHA74571QT', 'C21H22ClN3O2', '4-chloro-5-ethyl-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide', 'SCHEMBL26416', 'CHEMBL2229099', 'DTXSID6057952', 'BCP24108', 'MFCD08273850', 'AKOS015911384', 'CS-3302', 'Tolfenpyrad 1000 microg/mL in Acetone', 'NCGC00390682-01', '1ST20420', 'AS-17574', 'HY-17516', 'Tolfenpyrad 10 microg/mL in Acetonitrile', 'FT-0675271', 'NS00001336', 'T3774', 'C18491', 'Tolfenpyrad, PESTANAL(R), analytical standard', 'SR-05000022482', 'J-005692', 'SR-05000022482-1', 'Q19310096', 'N-[4-(4-methylphenoxy)benzyl]-4-chloro-3-ethyl-1-methyl-5-pyrazolecarboxamide', '1H-Pyrazole-5-carboxamide, 4-chloro-3-ethyl-1-methyl-N-[[4-(4-ethylphenoxy)phenyl]methyl]-', 'Hachihachi EC', '4-Chloro-3-ethyl-1-methyl-N-{[4-(4-methylphenoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide', 'NAI 2302', 'NAI 2303', 'SC10169', '4-CHLORO-3-ETHYL-1-METHYL-N-(4-(P-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE;4-CHLORO-3-ETHYL-1-METHYL-N-[4-(P-TOLYLOXY)BENZYL]PYRAZOLE-5-CARBOXAMIDE;4-CHLORO-3-ETHYL-1-METHYL-N-[[4-(4-METHYLPHENOXY)PHENYL]METHYL]-1H-PYRAZOLE-5-CARBOXAMIDE;TOLFENPYRAD', 'tolfenpyrad', 'Tolfenpyrad', '129558-76-5']	383.140055	3.522960000000002	positive	mcebio	pluskal_mce_1D1_B11_id
KQXDHUJYNAXLNZ-XQSDOZFQSA-N	KQXDHUJYNAXLNZ	CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1	CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C	salinomycin	['salinomycin', 'Procoxacin', '53003-10-4', 'Coxistac', 'Bio-cox', 'Salinomicina', 'Salinomycine', 'Salinomycinum', 'UNII-62UXS86T64', 'HSDB 7032', '62UXS86T64', 'K 364', 'AHR 3096', 'EINECS 258-290-1', 'Salinomycine [INN-French]', 'Salinomycinum [INN-Latin]', 'Salinomicina [INN-Spanish]', 'DTXSID4048486', 'CHEBI:80025', 'Salinomycin (INN)', 'SALINOMYCIN [INN]', 'Salinomycine (INN-French)', 'Salinomycinum (INN-Latin)', 'Salinomicina (INN-Spanish)', 'Salinomycin [INN:BAN]', 'Procoxacin (TN)', 'Salinomycin Mycelia', 'Salinomycinum (Latin)', 'SALINOMYCIN [MI]', 'SALINOMYCIN [JAN]', 'SALINOMYCIN [HSDB]', 'SCHEMBL36890', 'CHEMBL1208572', 'DTXCID4028460', 'GTPL11088', 'KQXDHUJYNAXLNZ-XQSDOZFQSA-N', 'BDBM430647', 'NSC757437', 's2352', 's8129', 'Salinomycin (from Streptomyces albus)', 'AKOS030526154', 'CCG-208535', 'CS-1299', 'DB11544', 'NSC-757437', 'BS-17023', 'E716', 'HY-15597', 'NS00007817', 'D08502', 'A829344', 'Q411909', 'J-524236', 'SR-05000002207-3', 'Salinomycin, from Streptomyces albus, >=98% (HPLC)', '(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5?.3?]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid', '(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid', '(alphaR,2R,5S,6R)-alpha-ethyl-6-((1S,2S,3S,5R)-5-((2S,5S,7R,9S,10S,12R,15R)-2-((2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxydispiro(4.1.5.3)-pentadec-13-en-9-yl)-2-hydroxy-1,3-dimethyl-4-oxoheptyl)-tetrahydro-5-methyl-2H-pyran-2-acetic acid', '(R)-2-((2R,5S,6R)-6-((2S,3S,4S,6R)-6-((2S,5S,7R,9S,10S,12R,15R)-2-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoic acid', '(R)-2-((2R,5S,6R)-6-((2S,3S,4S,6R)-6-((2S,5S,7R,9S,10S,12R,15R)-2-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoicacid', 'sodium 2-[6-[5-[3-(5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl)-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoate', '55721-31-8', 'Salinomycin (sodium salt)', 'SALINOMYCIN SODIUM', 'Salinomycin sodium salt', 'Sodium salinomycin', 'Salinomycin, monosodium salt', '92UOD3BMEK', 'DTXSID1045902', 'sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate', 'UNII-92UOD3BMEK', 'en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate', 'NCGC00095055-01', 'sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-', 'SACOX', 'NSC-751548', 'SALINOPHARM-PREMIX', 'CHEMBL1077120', 'DTXCID9025902', 'Sodium salinomycinSalinomycin sodium', 'Tox21_111407', 'BDBM50442913', 'SALINOMYCIN SODIUM SALT [MI]', 'CS-1493', 'NSC 751548', 'SALINOMYCIN SODIUM [GREEN BOOK]', 'SALINOMYCIN, SODIUM SALT (1:1)', 'HY-17439', 'CAS-55721-31-8', 'F84956', 'Salinomycin sodium 100 microg/mL in Acetonitrile', 'Q27271530', '(2R)-2-[(2R,5S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid soldium salt', 'Salinomycin sodium; Sodium salinomycin', 'salinomycin', 'Salinomycin (sodium salt)', '55721-31-8']	750.491813	6.188000000000006	both	mcebio	pluskal_mce_1D1_B11_id
ZJBMSSBTCGJZEE-UHFFFAOYSA-N	ZJBMSSBTCGJZEE	COc1cc2nc(N=C(N)N)nc(C)c2cc1	COc1cc2nc(N=C(N)N)nc(C)c2cc1	MPO-IN-28	['MPO-IN-28', '37836-90-1', '1-(7-methoxy-4-methylquinazolin-2-yl)guanidine', 'GNF-Pf-3346', '2-(7-methoxy-4-methylquinazolin-2-yl)guanidine', '2-(7-Methoxy-4-methyl-2-quinazolinyl)guanidine', '(7-methoxy-4-methyl-quinazolin-2-yl)-guanidine', 'Cambridge id 5228472', 'CHEMBL581893', 'GTPL9670', 'SCHEMBL2459826', 'SCHEMBL21964141', 'HMS1610B22', 'BCP32892', 'MFCD00475732', 'AKOS000645638', 'compound 28 [PMID: 28671460]', 'BS-17148', 'HY-115486', 'CS-0087062', 'S0316', 'D81148', 'AB00075953-01', 'N-(7-methoxy-4-methyl-2-quinazolinyl)guanidine', 'SR-01000449764', 'SR-01000449764-1', 'N-(7-Methoxy-4-methyl-quinazolin-2-yl)-guanidine', 'STK069838', 'MPO-IN-28', 'MPO-IN-28', '37836-90-1']	231.11201	-0.4744299999999994	positive	mcebio	pluskal_mce_1D1_B11_id
DVBPRWJMHURKHP-UHFFFAOYSA-N	DVBPRWJMHURKHP	C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1	C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1	FIIN-2	['FIIN-2', '1633044-56-0', 'FIIN2', 'N-(4-((3-(3,5-Dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methyl)phenyl)acrylamide', 'FIIN 2', 'CHEMBL4065323', 'N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-1-yl]methyl}phenyl)prop-2-enamide', 'SCHEMBL17857061', 'BCP14779', 'EX-A1742', 'BDBM50232829', 's7714', 'AKOS025287401', 'CCG-270298', 'CS-5343', 'NCGC00484066-01', 'AC-32963', 'BF179868', 'HY-18602', 'MS-30881', 'F85337', 'A900505', 'N-[4-[[3-(3,5-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide', 'DS-015817', 'FIIN-2', 'FIIN-2', '1633044-56-0']	634.301602	1.9426000000000017	both	mcebio	pluskal_mce_1D1_B11_id
XAEJIFARBQJLML-UHFFFAOYSA-N	XAEJIFARBQJLML	N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1	N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1	Remodelin	"['Remodelin', '949912-58-7', '4-(2-(2-cyclopentylidenehydrazinyl)thiazol-4-yl)benzonitrile', 'CHEMBL399572', '4-[2-(2-cyclopentylidenehydrazinyl)-1,3-thiazol-4-yl]benzonitrile', '4-[2-(2-CYCLOPENTYLIDENEHYDRAZIN-1-YL)-1,3-THIAZOL-4-YL]BENZONITRILE', 'GTPL8102', 'SCHEMBL17144586', 'BCP11087', 'EX-A1315', 'ZMB91258', 'BDBM50326653', 'AKOS025293490', 'CS-3458', 'NCGC00384186-14', 'HY-16706', 'A900145', 'EN300-17962213', 'Q27088531', '4-(2-(2-Cyclopentylidenehydrazineyl)thiazol-4-yl)benzonitrile', '4-[2-(2-Cyclopentylidenehydrazinyl)-4-thiazolyl]benzonitrile', ""4-[2-(N''-cyclopentylidene-hydrazino)-thiazol-4-yl]-benzonitrile"", 'Benzonitrile, 4-[2-(2-cyclopentylidenehydrazinyl)-4-thiazolyl]-', '1622921-15-6', 'Remodelin (hydrobromide)', 'Remodelin hydrobromide', 'Remodelin HBR', '4-[2-(2-Cyclopentylidenehydrazinyl)-4-thiazolyl]benzonitrile Hydrobromide', '4-[2-(2-cyclopentylidenehydrazin-1-yl)-1,3-thiazol-4-yl]benzonitrile hydrobromide', '4-(2-(2-Cyclopentylidenehydrazinyl)thiazol-4-yl)benzonitrile hydrobromide', 'EX-A516', 'AMY10829', 'BCP19055', 'XPC92115', 'HY-16706A', 'MFCD28137688', 's7641', 'AKOS026751486', 'CCG-268202', 'CS-3459', 'Remodelin hydrobromide, >=98% (HPLC)', 'AC-35980', 'AS-16579', 'DA-43600', 'FT-0700232', 'A14215', 'EN300-188171', 'A900316', 'J-690225', 'Z2768171978', '4-[2-(2-cyclopentylidenehydrazinyl)-1,3-thiazol-4-yl]benzonitrile;hydrobromide', 'Benzonitrile, 4-[2-(2-cyclopentylidenehydrazinyl)-4-thiazolyl]-, hydrobromide (1:1)', 'Remodelin Hydrobromide;4-[2-(2-Cyclopentylidenehydrazinyl)-4-thiazolyl]benzonitrile Hydrobromide;Remodelin hydrobromide', 'Remodelin', 'Remodelin (hydrobromide)', '1622921-15-6']"	282.093917	3.208340000000001	positive	mcebio	pluskal_mce_1D1_B11_id
PSIFNNKUMBGKDQ-UHFFFAOYSA-N	PSIFNNKUMBGKDQ	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	losartan	"['losartan', '114798-26-4', 'DUP 89', 'allisartan', 'Angizaar', 'Losartic', 'Hyzaar', 'Cozaar', 'Lozap', 'LOSARTAN POTASSIUM', 'CHEBI:6541', 'DUP-89', 'DTXSID7023227', 'UNII-JMS50MPO89', 'JMS50MPO89', 'Losartan (INN)', 'NSC-758699', 'HGP1405', 'HGP-1405', ""(1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", 'DuP-753', ""(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', ""2-Butyl-4-chloro-1-((2'-(1H-etrazol-5-yl) (1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-methanol"", ""2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole"", 'DTXCID103227', 'HSDB 7043', 'MK-954', 'EC 601-329-8', 'MFCD00865831', 'NSC 758699', ""(1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", ""1H-imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'NCGC00095125-01', 'LOSARTAN [INN]', 'Losartan [INN:BAN]', ""1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'- biphenyl)-4-yl)methyl)-"", ""(1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", ""(1-((2'-(2h-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1h-imidazol-5-yl)methanol"", '2-BUTYL-4-CHLORO-1-(P-(O-1H-TETRAZOL-5-YLPHENYL)BENZYL)IMIDAZOLE-5-METHANOL', '[3H]losartan', 'Losartic (TN)', ""(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', ""1H-IMIDAZOLE-5-METHANOL, 2-BUTYL-4-CHLORO-1-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-"", ""2-BUTYL-4-CHLORO-1-[[2'-(1H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-1H-IMIDAZOLE-5-METHANOL"", '[3H]-losartan', 'CAS-114798-26-4', 'SR-01000763170', 'lorastan', 'losartanum', ""(2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazol-5-yl)methanol"", ""(2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazol-5-yl)methanol"", ""2-Butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-methanol"", ""2-n-butyl-4-chloro-5-hydroxymethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole"", ""Losartan; 2-Butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol; 2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol; 2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-1H-imidazole-5-methanol; DUP 89; Lortaan"", 'Dup89', 'Spectrum_001713', 'LOSARTAN [MI]', 'SCHEMBL60', 'LOSARTAN [VANDF]', 'Spectrum2_001677', 'Spectrum3_000998', 'Spectrum4_001126', 'Spectrum5_001466', 'Epitope ID:140137', 'LOSARTAN [WHO-DD]', 'Oprea1_644635', 'US9624243, Losartin', 'BSPBio_002695', 'GTPL590', 'KBioGR_001611', 'KBioSS_002193', 'BIDD:GT0286', 'SPECTRUM1504268', 'SPBio_001893', 'GTPL3941', 'BDBM82258', 'KBio2_002193', 'KBio2_004761', 'KBio2_007329', 'KBio3_001915', 'C09CA01', 'PSIFNNKUMBGKDQ-UHFFFAOYSA-N', 'BCPP000183', 'BDBM318822', 'EX 89', 'HMS1922J13', 'HMS2093E22', 'HMS3715L11', 'Pharmakon1600-01504268', 'BCP27731', 'NSC_3961', 'Tox21_111435', 'CCG-39095', 'NSC758699', 's5067', '2-butyl-4-chloro-1-[p-(o-1H-tetrazol-5ylphenyl)benzyl]imidazole-5-methanol', 'AKOS015917390', 'AKOS015994740', 'Tox21_111435_1', 'AB07507', 'BCP9000861', 'DB00678', 'KS-5004', ""2-n-butyl-4-chloro-5-hydroxymethyl-1-[[2'-(1H-tetrazol-5-yl)-biphenyl-4-yl]methyl]imidazole"", 'NCGC00095125-02', 'NCGC00095125-03', 'NCGC00095125-05', 'NCGC00095125-08', 'NCGC00095125-15', ""2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl-1H-imidazole-5-methanol"", 'BL164640', 'HY-17512', 'SBI-0206766.P001', 'CAS_114798-26-4', 'FT-0631074', 'L0378', 'NS00008822', 'C07072', 'D08146', 'EN300-311953', 'AB01563296_01', 'A803239', 'L000351', 'Q410074', 'Q-201321', 'SR-01000763170-3', 'SR-01000763170-4', 'BRD-K76205745-001-02-5', 'BRD-K76205745-001-04-1', 'F2173-0506', 'Z2417557127', ""2-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)-biphenyl-4-yl)methyl]imidazole"", ""2-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole"", ""(2-butyl-4-chloro-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanol', ""{2-Butyl-5-chloro-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazol-4-yl}-methanol"", ""1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- (9CI)"", ""2-butyl-4-chloro-1-[[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-methanol"", ""2-butyl-4-chloro-1-[2'-(2H-tetrazol-5-yl)-1,1'-biphenyl-4-ylmethyl]-1H- imidazole-5-methanol"", ""2-butyl-4-chloro-5-(hydroxymethyl)-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]imidazole"", 'Lortaan', '[2-butyl-5-chloro-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', 'STL419984', ""(2-butyl-4-chloro-1-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol"", 'losartan', 'Losartan', '114798-26-4']"	422.162187	3.342630000000001	both	mcebio	pluskal_mce_1D1_B11_id
KWJRSHZSULRJHE-UHFFFAOYSA-N	KWJRSHZSULRJHE	Cc1cc(Br)c(OCCSc2ncccn2)cc1	Cc1cc(Br)c(OCCSc2ncccn2)cc1	ZLN024	['ZLN024', '723249-01-2', 'ZLN-024', 'ZLN 024', '2-[2-(2-bromo-4-methylphenoxy)ethylsulfanyl]pyrimidine', 'CHEMBL4303623', '2-(2-(2-bromo-4-methylphenoxy)ethylsulfanyl)pyrimidine', 'SCHEMBL25248319', 'YDB24901', 'BDBM50512679', 'AKOS024268532', 'CS-3462', 'NCGC00387262-07', 'AS-16410', 'HY-16708', 'A51186', '2-(2-(2-bromo-4-methylphenoxy)ethylthio)pyrimidine', '2-((2-(2-Bromo-4-methylphenoxy)ethyl)thio)pyrimidine', '1883548-91-1', 'ZLN024 (hydrochloride)', 'ZLN024 hydrochloride', 'ZLN 024 hydrochloride', '2-[2-(2-bromo-4-methylphenoxy)ethylsulfanyl]pyrimidine;hydrochloride', 'HY-16708A', 'AKOS025142076', 'CS-3463', 'MS-25735', 'F85075', 'ZLN024 hydrochloride (723249-01-2 free base)', '2-[[2-(2-Bromo-4-methylphenoxy)ethyl]thio]pyrimidine hydrochloride', 'ZLN024', 'ZLN024 (hydrochloride)', '1883548-91-1']	323.993196	3.093490000000001	positive	mcebio	pluskal_mce_1D1_B11_id
CITWIBXKKHFDFM-UHFFFAOYSA-N	CITWIBXKKHFDFM	O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(ccc(Cl)c3)c2=O)CC1	O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(ccc(Cl)c3)c2=O)CC1	USP7-IN-1	['USP7-IN-1', '1381291-36-6', 'CHEMBL4867215', '7-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one', '7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one', '7-Chloro-3-((4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl)methyl)quinazolin-4(3H)-one', 'SCHEMBL14735116', 'BDBM50567586', 'AKOS030400467', 'CS-3515', 'NCGC00390658-01', 'HY-16709', 'MS-27508', 'F85080', 'A926272', '9QA', 'USP7-IN-1', 'USP7-IN-1', '1381291-36-6']	425.150619	3.452960000000002	both	mcebio	pluskal_mce_1D1_B11_id
UOWGYMNWMDNSTL-ONEGZZNKSA-N	UOWGYMNWMDNSTL	O=C(C=Cc1cnccc1)c1ccncc1	O=C(/C=C/c1cnccc1)c1ccncc1	13309-08-5	['13309-08-5', '3PO', '18550-98-6', '3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one', '(E)-3PO', '(E)-3-pyridin-3-yl-1-pyridin-4-ylprop-2-en-1-one', '2-Propen-1-one, 3-(3-pyridinyl)-1-(4-pyridinyl)-', 'CHEMBL3105848', '(E)-3-(Pyridin-3-yl)-1-(pyridin-4-yl)prop-2-en-1-one', '(2E)-3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one', '(2E)-3-(PYRIDIN-3-YL)-1-(PYRIDIN-4-YL)PROP-2-EN-1-ONE', 'SCHEMBL196639', '3-(pyridin-3-yl)-1-(pyridin-4-yl)prop-2-en-1-one', '(E)-3PO;3PO', 'CHEBI:144367', 'DTXSID701348103', 'BCP34641', 'EX-A5304', 'BDBM50445948', 's7639', '3PO, >=98% (HPLC)', 'AKOS025142053', 'CCG-266648', 'CS-5491', 'NCGC00386709-03', 'AS-55969', 'HY-19824', 'C72324', 'AB00079158-01', 'SR-01000203323', 'SR-01000203323-1', '(E)-3-pyridin-3-yl-1-pyridin-4-ylprop-2-en-1-one (3PO)', '13309-08-5', '3PO', '18550-98-6']	210.079313	2.26328	positive	mcebio	pluskal_mce_1D1_B11_id
UTDAKQMBNSHJJB-UHFFFAOYSA-N	UTDAKQMBNSHJJB	S=C(NN=C1CCCc2c1nccc2)N1CCN(c2ccccn2)CC1	S=C(NN=C1CCCc2c1nccc2)N1CCN(c2ccccn2)CC1	COTI-2	"['COTI-2', '1039455-84-9', 'COTI2', ""(E)-N'-(6,7-dihydroquinolin-8(5H)-ylidene)-4-(pyridin-2-yl)piperazine-1-carbothiohydrazide"", 'COTI 2', 'COTI2; COTI 2', 'SCHEMBL19859846', 'BCP28961', 'AKOS037515570', 'SB17257', ""{N'-(5,6,7,8-tetrahydroquinolin-8-ylidene)-4-(2-pyridyl)piperazine-1-carbothiohydrazide}"", 'N-(6,7-Dihydro-5H-quinolin-8-ylideneamino)-4-pyridin-2-ylpiperazine-1-carbothioamide', 'COTI-2', 'COTI-2', '1039455-84-9']"	366.162666	1.72367	missing	mcebio	pluskal_mce_1D1_B11_id
QZECRCLSIGFCIO-RISCZKNCSA-N	QZECRCLSIGFCIO	CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO	C[C@@H](Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)[C@@H](O)CO	AZD-5069	['AZD-5069', '878385-84-3', 'AZD5069', 'N-(2-((2,3-difluorobenzyl)thio)-6-(((2R,3S)-3,4-dihydroxybutan-2-yl)oxy)pyrimidin-4-yl)azetidine-1-sulfonamide', '4ADT8JXB9S', 'AZD 5069 [WHO-DD]', 'N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide', 'N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide', 'UNII-4ADT8JXB9S', 'N-[2-[[(2,3-Difluorophenyl)methyl]thio]-6-{[(1R,2S)-2,3-dihydroxy-1-methylpropyl]oxy}-4-pyrimidinyl]-1-azetidinesulfonamide', 'SCHEMBL345883', 'GTPL8948', 'CHEMBL4562140', 'C18H22F2N4O5S2', 'QZECRCLSIGFCIO-RISCZKNCSA-N', 'AMY16839', 'EX-A2672', 'NSC802548', 's6645', 'ZB1518', 'AKOS037649275', 'CS-6786', 'NSC-802548', 'AC-31712', 'BS-17745', 'HY-19855', 'A858101', 'Q27074753', 'N-[2-[[(2,3-Difluorophenyl)methyl]thio]-6-[(1R,2S)-2,3-dihydroxy-1-methylpropoxy]-4-pyrimidinyl]-1-azetidinesulfonamide', 'AZD-5069', 'AZD-5069', '878385-84-3']	476.099968	0.5242599999999997	both	mcebio	pluskal_mce_1D1_B12_id
LMEKQMALGUDUQG-UHFFFAOYSA-N	LMEKQMALGUDUQG	Cn1cnc([N+](=O)[O-])c1Sc1c2[nH]cnc2ncn1	Cn1cnc([N+](=O)[O-])c1Sc1c2[nH]cnc2ncn1	azathioprine	"['azathioprine', '446-86-6', 'Imuran', 'Azothioprine', 'Azathioprin', 'Azamun', 'Azanin', 'Azatioprin', 'Azasan', 'Ccucol', 'Imurek', 'Imurel', 'Muran', 'Azathiopurine', 'Rorasul', 'Azathioprinum', 'BW 57-322', 'NSC-39084', 'BW-57-322', 'Azatioprina', '6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine', 'NCI-C03474', 'NSC 39084', 'Methylnitroimidazolylmercaptopurine', '6-(1-Methyl-p-nitro-5-imidazolyl)-thiopurine', 'Azathioprinum [INN-Latin]', 'Azatioprina [INN-Spanish]', 'CCRIS 62', 'Imuran (TN)', '6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine', '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine', ""6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine"", 'HSDB 7084', '6-((1-Methyl-4-nitroimidazol-5-yl)thio)purine', 'Purine, 6-(1-methyl-4-nitro-5-imidazolylthio)-', '1H-Purine, 6-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-', 'UNII-MRK240IY2L', '6-(Methyl-p-nitro-5-imidazolyl)-thiopurine', 'EINECS 207-175-4', 'MRK240IY2L', '6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-9H-purine', 'Azathioprine (Azasan, Imuran)', 'CHEBI:2948', 'DTXSID4020119', ""6-1'-Methyl,4'-nitro,5'-imidazolyl mercaptopurine"", 'AI3-50290', '6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine', '6-(1-Methyl-4-nitroimidazol-5-ylthio)purin', '1H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-', 'MFCD00069203', 'Purine, 6-((1-methyl-4-nitroimidazol-5-yl)thio)-', 'BW 57322', 'DTXCID00119', 'Azamun [Czech]', '6-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-7H-purine', '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-9H-purine', 'B. W. 57-322', '6-[(1-Methyl-4-nitroimidazol-5-yl)thio]purine', 'NSC39084', ""6-(1'-Methyl-4'-nitro-5'-imidazolyl)mercaptopurine"", '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-7H-purine', 'Azathioprine [USAN:USP:INN:BAN:JAN]', 'NCGC00015060-06', 'NCGC00015060-14', 'CAS-446-86-6', '6-(1-Methyl-4-nitroimidazol-5-ylthio)purine', 'AZATHIOPRINE (IARC)', 'AZATHIOPRINE [IARC]', 'Azathioprinum (INN-Latin)', 'Azatioprina (INN-Spanish)', 'AZATHIOPRINE (MART.)', 'AZATHIOPRINE [MART.]', 'AZATHIOPRINE (USP-RS)', 'AZATHIOPRINE [USP-RS]', 'Azamune', 'AZATHIOPRINE (EP IMPURITY)', 'AZATHIOPRINE [EP IMPURITY]', 'AZATHIOPRINE (EP MONOGRAPH)', 'AZATHIOPRINE [EP MONOGRAPH]', 'AZATHIOPRINE (USP MONOGRAPH)', 'AZATHIOPRINE [USP MONOGRAPH]', '1H-PURINE, 6-((1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO)', 'Azathioprine (USAN:USP:INN:BAN:JAN)', '6-((1-METHYL-4-NITROIMIDAZOL-5-YL)THIO)PURINE6-((1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO)-1H-PURINE', 'Azasan (TN)', 'SR-01000075537', 'Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-', '6-(1-methyl-4-nitro-1H-imidazol-5-ylthio)-9H-purine', 'azanine', '6-(1-Methyl-4-nitroimidazol-5-ylthio)purin [Czech]', 'Azothioprin', 'Jayempi', '6-((1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl)-7H-purine', 'Azoran', 'Zytrim', 'Prestwick_41', 'Azathiopurine,(S)', '[Methyl(nitroimidazolyl)mercaptopurine]', 'Spectrum_000064', 'Azathioprine, >=98%', '6-(Methyl-p-nitro-5-imidazolyl)thiopurine', 'Prestwick0_000094', 'Prestwick1_000094', 'Prestwick2_000094', 'Prestwick3_000094', 'Spectrum2_000068', 'Spectrum3_000308', 'Spectrum4_000243', 'Spectrum5_000848', 'AZATHIOPRINE [MI]', 'Lopac-A-4638', 'ChemDiv1_002659', '6-(1-Methyl-p-nitro-5-imidazolyl)thiopurine', 'AZATHIOPRINE [INN]', 'AZATHIOPRINE [JAN]', 'A 4638', 'AZATHIOPRINE [HSDB]', 'AZATHIOPRINE [USAN]', 'Thiopurine 6-(1-methyl-4-nitroimidazol-5-yl)', 'SCHEMBL4278', 'AZATHIOPRINE [VANDF]', 'CHEMBL1542', '6-(1-methyl-4-nitro-5-imidazolyl)mercaptopurine', 'Lopac0_000027', 'Oprea1_375441', 'Oprea1_533384', 'Oprea1_633462', 'BSPBio_000048', 'BSPBio_001876', 'CBDivE_013132', 'KBioGR_000646', 'KBioGR_002427', 'KBioSS_000464', 'KBioSS_002433', 'AI-981/34845012', 'MLS001049307', 'AZATHIOPRINE [WHO-DD]', 'AZATHIOPRINE [WHO-IP]', 'DivK1c_000586', 'SPECTRUM1500133', 'SPBio_000255', 'SPBio_001987', 'BPBio1_000054', 'GTPL7120', 'Azathioprine (JP17/USP/INN)', 'HMS501N08', 'HMS594I19', 'KBio1_000586', 'KBio2_000464', 'KBio2_002427', 'KBio2_003032', 'KBio2_004995', 'KBio2_005600', 'KBio2_007563', 'KBio3_001376', 'KBio3_002906', 'L04AX01', 'cMAP_000046', 'NINDS_000586', '6-({4-nitro-1-methyl-1H-imidazol-5-yl}sulfanyl)-7H-purine', 'AZATHIOPRINE [ORANGE BOOK]', 'HMS1568C10', 'HMS1920E17', 'HMS2091K19', 'HMS2095C10', 'HMS2802J03', 'HMS3259P03', 'HMS3260E15', 'HMS3655M04', 'HMS3712C10', 'Pharmakon1600-01500133', 'BCP09492', 'HY-B0256', 'Tox21_110074', 'Tox21_400024', 'Tox21_500027', 'AZATHIOPRINUM [WHO-IP LATIN]', 'BDBM50373919', 'CCG-16168', 'CCG-39877', 'NSC755900', 's1721', 'AKOS005609209', 'AKOS028108935', 'Tox21_110074_1', 'AC-4230', 'CCG-220094', 'DB00993', 'KS-1146', 'LP00027', 'NC00614', 'NSC-755900', 'SDCCGMLS-0065415.P001', 'SDCCGSBI-0050016.P005', 'IDI1_000586', 'NCGC00015060-01', 'NCGC00015060-02', 'NCGC00015060-03', 'NCGC00015060-04', 'NCGC00015060-05', 'NCGC00015060-07', 'NCGC00015060-08', 'NCGC00015060-09', 'NCGC00015060-10', 'NCGC00015060-11', 'NCGC00015060-12', 'NCGC00015060-13', 'NCGC00015060-15', 'NCGC00015060-16', 'NCGC00015060-18', 'NCGC00015060-19', 'NCGC00015060-29', 'NCGC00090836-01', 'NCGC00090836-02', 'NCGC00090836-03', 'NCGC00090836-04', 'NCGC00090836-05', 'NCGC00090836-06', 'NCGC00094593-01', 'NCGC00094593-02', 'NCGC00094593-03', 'NCGC00260712-01', 'BA166065', 'SMR000427366', ""6-1'-Methyl,5'-imidazolyl mercaptopurine"", 'SBI-0050016.P003', 'Azathioprine 100 microg/mL in Acetonitrile', '6-(1-Methyl-4-nitromidazol-5-ylthio)purine', 'AB00443544', 'EU-0100027', 'FT-0602904', 'FT-0662375', 'NS00004945', 'SW198560-2', 'Azathioprine, meets USP testing specifications', 'C06837', 'D00238', 'D70170', 'EN300-118702', 'Q18939', 'AB00443544-03', 'AB00443544-11', 'AB00443544_12', 'AB00443544_13', 'A826664', 'SR-01000762955', '6-(1-Methyl-4-nitro-1H-imidazol-5-ylthio)purine', '6-(1-Methyl-4-nitro-5-imidazolythio)-9H-pur-ine', 'SR-01000075537-1', 'SR-01000075537-4', 'SR-01000762955-2', 'BRD-K32821942-001-05-6', 'BRD-K32821942-001-10-6', 'BRD-K60324116-001-01-5', 'WLN: T56 BM DN FN HNJ IS- ET5N CNJ A1 DNW', 'Z57063156', '6-((1-methyl-4-nitro-1h-imidazol-5-yl)thio)-1h-purin', '6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-9H-purine', '6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine', '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-9H-purine', '9H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-', 'Azathioprine, European Pharmacopoeia (EP) Reference Standard', '1H-PURINE, 6-((1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO-', '6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine #', 'Azathioprine, United States Pharmacopeia (USP) Reference Standard', 'Azathioprine, Pharmaceutical Secondary Standard; Certified Reference Material', 'ACT02232', 'STK831906', 'azathioprine', 'Azathioprine', '446-86-6']"	277.038193	0.1207499999999997	both	mcebio	pluskal_mce_1D1_B12_id
WNEODWDFDXWOLU-QHCPKHFHSA-N	WNEODWDFDXWOLU	CC1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1	C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1	Fenebrutinib	"['Fenebrutinib', 'GDC-0853', '1434048-34-6', 'RG7845', 'GDC0853', 'RG-7845', 'Fenebrutinib [INN]', ""(S)-2-(3'-(hydroxymethyl)-1-methyl-5-((5-(2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-yl)amino)-6-oxo-1,6-dihydro-[3,4'-bipyridin]-2'-yl)-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one"", 'Fenebrutinib [USAN]', 'RO7010939', 'E9L2885WUL', 'CHEMBL4065122', 'G02599853', 'GDC-0853(RG7845)', 'RO-7010939', '10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]-6-oxopyridin-3-yl]pyridin-2-yl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one', 'G-02599853', ""2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one"", '9AJ', 'Fenebrutinib (USAN/INN)', 'Fenebrutinib [USAN:INN]', 'UNII-E9L2885WUL', 'Fenebrutinib (GDC-0853)', 'FENEBRUTINIB [WHO-DD]', 'GTPL9299', 'SCHEMBL14912882', 'BCP19175', 'EX-A1308', 'GDC 0853', 'GDC-0853GDC-0853', 'BDBM50244440', 'NSC798202', 's8421', 'AKOS032945119', 'CS-5927', 'DB14785', 'NSC-798202', 'AC-32585', 'BS-15120', 'HY-19834', 'RG-7845 (GDC-0853)', 'Example 130 [US20140194408]', 'D11457', 'A904370', 'Q23304817', ""(S)-2-(3'-(HYDROXYMETHYL)-1-METHYL-5-((5-(2-METHYL- 4-(OXETAN-3-YL)PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO)-6-OXO-1,6-DIHYDRO-(3,4'-BIPYRIDIN)-2'-YL)-7,7-DIMETHYL-2,3,4,6,7,8-HEXAHYDRO-1H-CYCLOPENTA (4,5)PYRROLO(1,2-A)PYRAZIN-1-ONE"", ""10-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo-1,6-dihydro-[3,4'-bipyridin]-2'-yl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.0,dodeca-2(6),7-dien-9-one"", ""2-(3'-(hydroxymethyl)-1-methyl-5-((5-(2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-yl)amino)-6-oxo-1,6-dihydro-(3,4'-bipyridin)-2'-yl)-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazin-1(6H)-one"", ""2H-CYCLOPENTA(4,5)PYRROLO(1,2-A)PYRAZIN-1(6H)-ONE, 2-(1,6-DIHYDRO-3'-(HYDROXYMETHYL)-1-METHYL-5-((5-((2S)-2-METHYL-4-(3-OXETANYL)-1-PIPERAZINYL)-2-PYRIDINYL)AMINO)-6-OXO(3,4'-BIPYRIDIN)-2'-YL)-3,4,7,8-TETRAHYDRO-7,7-DIMETHYL-"", ""2H-Cyclopenta(4,5)pyrrolo(1,2-a)pyrazin-1(6H)-one, 2-(1,6-dihydro-3'-(hydroxymethyl)-1-methyl-5-((5-((2S)-2-methyl-4-(3-oxetanyl)-1-piperazinyl)-2-pyridinyl)amino)-6-oxo(3,4'-bipyridin)-2'-yl)3,4,7,8-tetrahydro-7,7-dimethyl-"", 'J3.615.209E', 'A16339', 'Fenebrutinib', 'Fenebrutinib', '1434048-34-6']"	664.348552	2.352790000000001	positive	mcebio	pluskal_mce_1D1_B12_id
MWDVCHRYCKXEBY-LBPRGKRZSA-N	MWDVCHRYCKXEBY	CC(NC(=O)CNC(=O)c1cc(Cl)ccc1)c1ccccc1	C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1)c1ccccc1	1802326-66-4	['1802326-66-4', 'JNJ-63533054', 'JNJ 63533054', '3-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide', 'JNJ63533054', 'CHEMBL3633720', '(S)-3-chloro-N-(2-oxo-2-((1-phenylethyl)amino)ethyl)benzamide', 'Benzamide, 3-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-', '3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide', '7ZQ', 'GTPL8766', 'SCHEMBL23975221', 'EX-A2395', 'BDBM50132143', 's6425', 'AKOS027470248', 'CS-5478', 'compound 7c [PMID: 26396690]', 'NCGC00486918-02', 'AC-35425', 'AS-71872', 'HY-19838', 'C73440', 'A925376', '(S)-3-chloro-N-(2-oxo-2-(1-phenylethylamino)ethyl)benzamide', '2-[(3-CHLOROPHENYL)FORMAMIDO]-N-[(1S)-1-PHENYLETHYL]ACETAMIDE', '1802326-66-4', 'JNJ-63533054', '1802326-66-4']	316.097855	2.8377800000000013	both	mcebio	pluskal_mce_1D1_B12_id
UKJPMZGILXATGT-UHFFFAOYSA-N	UKJPMZGILXATGT	Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1	Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1	JNJ-18038683 free base	['JNJ-18038683 free base', '851373-91-6', '28PGH5X4OQ', '3-(4-chlorophenyl)-1-(phenylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-d]azepine', '3-(4-Chlorophenyl)-1,4,5,6,7,8-hexahydro-1-(phenylmethyl)pyrazolo[3,4-d]azepine', 'UNII-28PGH5X4OQ', 'GTPL8432', 'SCHEMBL2076477', 'CHEMBL4205783', 'TQP0830', 'UKJPMZGILXATGT-UHFFFAOYSA-N', 'DTXSID001336543', 'BDBM50458523', 'SB18884', 'Q27890368', '1-benzyl-3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepine', '1-Benzyl-3-(4-chloro-phenyl)-1,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene', '1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine', 'PYRAZOLO(3,4-D)AZEPINE, 3-(4-CHLOROPHENYL)-1,4,5,6,7,8-HEXAHYDRO-1-(PHENYLMETHYL)-', '851376-05-1', 'JNJ-18038683', 'UNII-9UKQ1NQ8YX', '9UKQ1NQ8YX', '1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'Pyrazolo(3,4-d)azepine, 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydro-1-(phenylmethyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt)', 'SCHEMBL2076923', 'CHEMBL4297293', 'BJ166487', 'HY-19889', 'MS-29802', 'CS-0016958', 'Q27273245', '1-Benzyl-3-(4-chloro-phenyl)-1,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene Citrate Salt', 'JNJ-18038683 free base', 'JNJ-18038683', '851376-05-1']	337.134575	3.395850000000001	positive	mcebio	pluskal_mce_1D1_B12_id
QLVSJMZJSABWRX-UHFFFAOYSA-N	QLVSJMZJSABWRX	Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1	Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1	Burixafor	['Burixafor', 'Burixafor [INN]', '1191448-17-5', 'TG-0054', '2G17Y0Q20G', 'TG0054', 'TG 0054', '(2-(4-(6-amino-2-((((1r,4r)-4-(((3-(cyclohexylamino)propyl)amino)methyl)cyclohexyl)methyl)amino)pyrimidin-4-yl)piperazin-1-yl)ethyl)phosphonic acid', 'Phosphonic acid, p-(2-(4-(6-amino-2-(((trans-4-(((3-(cyclohexylamino)propyl)amino)methyl)cyclohexyl)methyl)amino)-4-pyrimidinyl)-1-piperazinyl)ethyl)-', 'UNII-2G17Y0Q20G', 'BURIXAFOR [WHO-DD]', 'CHEMBL3545224', 'SCHEMBL13332861', 'SCHEMBL13354165', 'SCHEMBL13354172', 'SCHEMBL14693228', 'SCHEMBL14693238', 'DB11970', 'SB17205', 'NS00073707', 'A857839', 'Q27254687', '(2-(4-(6-Amino-2-(((trans-4-(((3-(cyclohexylamino)propyl)amino)methyl)cyclohexyl)methyl)amino)pyrimidin-4-yl)piperazin-1-yl)ethyl)phosphonic acid', '2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid', '1191450-19-7', 'Burixafor (hydrobromide)', 'Burixafor HBr', 'Burixafor hydrobromide', 'Burixafor hydrobromide (TG-0054 hydrobromide)', '2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid;hydrobromide', 'TG-0054 (hydrobromide)', 'Burixafor', 'Burixafor (hydrobromide)', '1191450-19-7']	566.382174	1.3369700000000035	positive	mcebio	pluskal_mce_1D1_B12_id
GSDSWSVVBLHKDQ-JTQLQIEISA-N	GSDSWSVVBLHKDQ	CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	LEVOFLOXACIN	['LEVOFLOXACIN', '100986-85-4', 'Levaquin', 'Quixin', '(-)-Ofloxacin', 'Cravit', 'Iquix', 'Tavanic', '(S)-Ofloxacin', 'Ofloxacin S-(-)-form', 'Levofloxacine', 'L-Ofloxacin', 'Levofloxacino', 'Levofloxacinum', 'Elequine', 'Oftaquix', 'Levofloxacin Anhydrous', 'Floxacin', 'Volequin', 'Nofaxin', '(S)-(-)-Ofloxacin', 'DR-3355', 'FLUOROQUINOLONE', 'Unibiotic', 'Venaxan', 'Loxof', 'HR 355', 'Levofloxacin hydrate', 'RWJ 25213-097', 'MP-376', 'CCRIS 4074', 'Quinsair', 'Levofloxacin (Levaquin)', 'UNII-RIX4E89Y14', 'RWJ-25213', 'Ofloxacin, (s)-', 'NSC-758709', 'Levofloxacin (INN)', 'RIX4E89Y14', '7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (3S)-', 'CHEBI:63598', 'LEVAQUIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'HSDB 8028', 'Levaquin (TN)', 'MP 376', '(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'Levofloxacin (as hemihydrate)', '(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'DTXSID0041060', 'Ofloxacin s-(-)-form hemihydrate', 'Dynaquin', 'MMV687798', 'NSC 758709', 'LEVOFLOXACIN [INN]', 'LVFX', '(3S)-(-)-9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid', '(S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', '(S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'LFX', 'Levofloxacine [INN-French]', 'Levofloxacinum [INN-Latin]', 'Levofloxacino [INN-Spanish]', 'UNII-6GNT3Y5LMF', 'DR3355', 'Aeroquin', 'Levofloxacin [USAN:INN:JAN]', 'LEVOFLOXACIN (MART.)', 'LEVOFLOXACIN (USP-RS)', 'MFCD00865049', 'DTXSID60160533', '(S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzooxazine-6-carboxylic acid', '(S)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', 'SMR000466387', 'Cravit (TN)', 'S-(-)-Ofloxacin', 'LEVOFLOXACIN (USP MONOGRAPH)', 'Anhydrous, Levofloxacin', 'Ofloxacin, (S)-Isomer', 'Levofiexacin', 'Ofloxcacin', 'LEVOFLOXACIN HEMIHYDRATE (EP MONOGRAPH)', 'S-ofloxacin', 'Cravit IV', 'Levofloxacin,(S)', 'Anhydrous Ofloxacin', 'DR-3355: L-isomer of ofloxacin', 'HR-355', 'Spectrum_001719', 'CPD000466387', 'Spectrum2_001676', 'Spectrum3_000995', 'Spectrum4_001123', 'Spectrum5_001438', 'SCHEMBL15397', 'BSPBio_002689', 'KBioGR_001605', 'KBioSS_002199', '(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'fluoro-methyl-(4-methylpiperazin-1-yl)-oxo-[?]carboxylic acid', 'MLS000759524', 'MLS001165709', 'MLS001423977', 'LEVOFLOXACIN [WHO-DD]', 'SPECTRUM1504260', 'SPBio_001891', 'DTXCID2083024', 'DTXCID8021060', 'GTPL10911', 'KBio2_002199', 'KBio2_004767', 'KBio2_007335', 'KBio3_001909', 'J01MA12', 'S01AE05', 'GSDSWSVVBLHKDQ-JTQLQIEISA-N', 'HMS1922J07', 'HMS2051G04', 'HMS2090O10', 'HMS2093E18', 'HMS2232G06', 'Pharmakon1600-01504260', 'EX-A1488', 'HY-B0330', 'Levofloxacin, >=98.0% (HPLC)', 'BDBM50366826', 'CCG-39093', 'DE-108', 'NSC755604', 'NSC758709', 's1940', 'OFLOXACIN S-(-)-FORM [MI]', 'AKOS008901361', 'AKOS015895104', 'AC-7593', 'DB01137', 'NC00094', 'NSC-755604', 'NCGC00178529-01', 'NCGC00178529-02', 'NCGC00178529-03', 'NCGC00178529-06', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 2,3-dihydro-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (S)-', 'AS-31796', 'Levofloxacin, analytical reference material', 'SBI-0206768.P001', 'L0193', 'NS00010154', 'C07660', 'D08120', 'AB00171657-12', 'AB00171657-13', 'AB00171657_14', 'AB00171657_15', 'Q424193', 'SR-05000001999', 'Levofloxacin, Antibiotic for Culture Media Use Only', 'Q-201295', 'SR-05000001999-1', 'BRD-K09471561-001-06-7', 'tert-butyl?2-(hydroxymethyl)pyrrolidine-1-carboxylate', 'LEVOFLOXACIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Z1590790198', '()-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1;()-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1', '(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(2S)-7-Fluoro-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate', '(S)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]-benzoxazine-6-carboxylic acid', '(3s)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7h-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', '138199-71-0', 'Levofloxacin (hydrate)', 'Q-201296', 'Levofloxacin hemihydrate, Antibiotic for Culture Media Use Only', 'Levofloxacin hemihydrate', 'LEVOFLOXACIN', 'Levofloxacin (hydrate)', '138199-71-0']	361.143784	1.11774	positive	mcebio	pluskal_mce_1D1_B12_id
GFNANZIMVAIWHM-OBYCQNJPSA-N	GFNANZIMVAIWHM	CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F	C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F	triamcinolone	['triamcinolone', '124-94-7', 'Fluoxyprednisolone', 'Aristocort', 'Rodinolone', 'Triamcinolon', 'Kenacort', 'Delphicort', 'Ledercort', 'Tricortale', 'Adcortyl', 'Celeste', 'Triamcet', 'Volon', 'Triam-Tablinen', 'Cinolone-T', 'SK-Triamcinolone', 'Triamcinlon', 'Omcilon', 'Fluoxiprednisolone', 'Triamcinolona', 'Triamcinolonum', 'Triamcinolonum [INN]', 'Tiamcinolonum', 'Triamcinalone', 'Tiamcinolonum [INN-Latin]', 'Triamcinolona [INN-Spanish]', '9alpha-Fluoro-16alpha-hydroxyprednisolone', 'CL 19823', 'Kenacort-AG', 'HSDB 3194', 'UNII-1ZK20VI6TY', '9-alpha-Fluoro-16-alpha-hydroxyprednisolone', 'EINECS 204-718-7', '1ZK20VI6TY', 'NSC 13397', 'NSC-13397', 'BRN 2341955', 'CHEBI:9667', 'Prednisolone, 9-fluoro-16alpha-hydroxy-', '(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'DTXSID1040742', 'Triamcinolone, topical', '9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'NSC13397', 'Triamcinolone (Standard)', 'Aristocort Tablets', 'MLS000028542', 'MLS001066543', '(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'DTXCID9020742', '124-94-7 (free)', '9.alpha.-Fluoro-16.alpha.-hydroxyprednisolone', '4-08-00-03629 (Beilstein Handbook Reference)', 'Triamcinolone [USP:INN:BAN:JAN]', '9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxy-1,4-pregnadiene-3,20-dione', '9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione,9-fluoro-11,16,17,21-tetrahydroxy-, (11b,16a)-', 'SMR000058333', '9-Fluoro-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Prednisolone, 9-fluoro-16.alpha.-hydroxy-', 'Tiamcinolonum (INN-Latin)', 'Triamcinolona (INN-Spanish)', '51855-44-8', 'TRIAMCINOLONE (MART.)', 'TRIAMCINOLONE [MART.]', 'TRIAMCINOLONE (USP-RS)', 'TRIAMCINOLONE [USP-RS]', 'Triamcinolone (USP:INN:BAN:JAN)', 'TRIAMCINOLONE (EP MONOGRAPH)', 'TRIAMCINOLONE [EP MONOGRAPH]', 'TRIAMCINOLONE (USP MONOGRAPH)', 'TRIAMCINOLONE [USP MONOGRAPH]', '11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoro-1,4-pregnadiene-3,20-dione', '9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Kenacort (TN)', 'Triamcinolone (Aristocort)', 'Triamcinolone Acetonide Imp. A (EP); Triamcinolone; Triamcinolone Acetonide Impurity A', '9.alpha.-Fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-1,4-pregnadiene-3,20-dione', '9.alpha.-Fluoro-11.beta.,16.alpha.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11.beta.,16.alpha.)-', 'NCGC00094799-01', 'CAS-124-94-7', 'Prestwick_438', '9-alpha-Fluoro-11-beta,16-alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', '11-beta,16-alpha,17-alpha,21-Tetrahydroxy-9-alpha-fluoro-1,4-pregnadiene-3,20-dione', 'Prestwick0_000120', 'Prestwick1_000120', 'Prestwick2_000120', 'Prestwick3_000120', 'TRIAMCINOLONE [MI]', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,16alpha,17,21-tetrahydroxy-', 'TRIAMCINOLONE [INN]', 'TRIAMCINOLONE [JAN]', 'SCHEMBL4447', 'CHEMBL1451', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11-beta,16-alpha)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11beta,16alpha)', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11beta,16alpha)-', 'TRIAMCINOLONE [HSDB]', 'Lopac0_001179', 'BSPBio_000140', 'TRIAMCINOLONE [VANDF]', 'cid_31307', 'MLS002695935', 'SPBio_002079', 'TRIAMCINOLONE [WHO-DD]', 'BPBio1_000154', 'GTPL2870', 'BDBM41132', 'HY-B0328R', 'Triamcinolone (JP17/USP/INN)', 'GFNANZIMVAIWHM-OBYCQNJPSA-N', 'HMS1568G22', 'HMS2090D12', 'HMS2095G22', 'HMS2231E20', 'HMS3263L19', 'HMS3712G22', 'TRIAMCINOLONE [GREEN BOOK]', 'TRIAMCINOLONE [ORANGE BOOK]', 'BCP11941', 'EX-A4109', 'HY-B0328', 'Tox21_111332', 'Tox21_300178', 'Tox21_501179', 'MFCD00010477', 's1933', 'AKOS015895436', 'Tox21_111332_1', 'AC-2072', 'CCG-205253', 'DB00620', 'LP01179', 'SDCCGSBI-0051146.P002', '11.beta.,16.alpha.,17.alpha., 21-Tetrahydroxy-9.alpha.-fluoro-1,4-pregnadiene-3,20-dione', 'BRN-2341955', 'SMP1_000300', 'NCGC00021580-03', 'NCGC00021580-04', 'NCGC00021580-05', 'NCGC00021580-06', 'NCGC00021580-07', 'NCGC00021580-08', 'NCGC00021580-16', 'NCGC00178404-03', 'NCGC00254049-01', 'NCGC00261864-01', 'AS-13657', 'NCI60_000750', 'CS-0695010', 'EU-0101179', 'NS00007956', 'D00385', 'E70344', 'EN300-7400440', 'SR-01000000079', 'Q1074056', 'SR-01000000079-3', 'BRD-K77554836-001-03-3', 'BRD-K77554836-001-14-0', 'TRIAMCINOLONE ACETONIDE IMPURITY A [EP IMPURITY]', 'Triamcinolone, British Pharmacopoeia (BP) Reference Standard', 'Triamcinolone, European Pharmacopoeia (EP) Reference Standard', 'WLN: L E5 B666 OV KU MUTJ A1 BF CQ E1 FV1Q FQ GQ', 'Triamcinolone, United States Pharmacopeia (USP) Reference Standard', '3-[2[[(1,1-DIMETHYLETHYL)DIMETHYLSILYL]OXY]ETHYL]-PIPERIDINE', '9.alpha.-Fluoro-11.beta.,17,21-tetrahydroxy-1,4-pregnadiene-3,20-dione', '9.alpha.-Fluoro-11.beta.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-', '(11beta,16alpha)-9-Fluoro-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', '11.beta.,17.alpha.,21-Tetrahydroxy-9.alpha.-fluoro-1,4-pregnadiene-3,20-dione', '9-FLUORO-11,BETA,,16.ALPHA.,17,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE', '9.alpha.-Fluoro-11.beta.,17.alpha.,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11.beta.,16.alpha.)-', 'Pregna-1,4-diene-3, 20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-', '(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '(1S,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,2,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '9.alpha.-Fluoro-11.beta.,16.alpha.,17.alpha., 21-tetrahydroxypregna-1,4-diene-3,20-dione', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11,16,17,21-TETRAHYDROXY-, (11.BETA.,16.ALPHA.)', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11beta,16alpha)-, tetrahydro deriv.', 'Mycolog', 'triamcinolone', 'Triamcinolone', '124-94-7']	394.179167	0.6204999999999998	both	mcebio	pluskal_mce_1D1_B12_id
QXHHHPZILQDDPS-UHFFFAOYSA-N	QXHHHPZILQDDPS	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1	tioconazole	['tioconazole', '65899-73-2', 'Vagistat', 'Trosyd', 'Vagistat-1', 'Trosyl', 'Fungibacid', 'Tioconazolum', 'Zoniden', 'Gyno-trosyd', 'Tioconazol', 'UK-20349', 'Tioconazol [INN-Spanish]', 'Tioconazolum [INN-Latin]', 'Tz-3', 'New Straitus', '(+-)-Tioconazole', 'UK 20349', 'UK-20,349', 'EINECS 265-973-8', 'NSC-759169', '1-(2-((2-chlorothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'BRN 0573867', 'DTXSID3046619', 'UNII-S57Y5X1117', 'S57Y5X1117', '(+-)-1-(2,4-Dichloro-beta-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole', 'DTXCID1026619', 'CHEBI:77898', '1-(2,4-Dichloro-(beta-(2-chloro-3-thenyl)oxy)phenethyl)imidazole', '5-23-04-00324 (Beilstein Handbook Reference)', '1H-Imidazole, 1-(2-((2-chloro-3-thienyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-', 'MFCD00057276', '1-{2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'NSC 759169', 'Tioconazole [USAN:USP:INN:BAN:JAN]', 'NCGC00167430-01', 'Tioconazol (INN-Spanish)', 'Tioconazolum (INN-Latin)', '1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole', 'TIOCONAZOLE (MART.)', 'TIOCONAZOLE [MART.]', 'TIOCONAZOLE (USP-RS)', 'TIOCONAZOLE [USP-RS]', 'TIOCONAZOLE (EP MONOGRAPH)', 'TIOCONAZOLE (USP IMPURITY)', 'TIOCONAZOLE [EP MONOGRAPH]', 'TIOCONAZOLE [USP IMPURITY]', 'TIOCONAZOLE (USP MONOGRAPH)', 'TIOCONAZOLE [USP MONOGRAPH]', '1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', '1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'Tioconazole (USAN:USP:INN:BAN:JAN)', 'SMR001550005', 'CAS-65899-73-2', 'Vagistat-1 (TN)', '1-[(2S)-2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'SR-05000001939', 'tioconazolo', 'Thioconazole', 'rac-tioconazole', 'Tioconazole (JAN/USP/INN)', 'Tioconazole 1', 'Leader Ticonazole', 'Tioconazole1 Day', '1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', '1H-Imidazole, 1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-', 'racemic tioconazole', '(RS)-tioconazole', '1-(2,4-Dichloro-beta-((2-chloro-3-thenyl)-oxy)phenethyl)imidazole', 'Tioconazole; 1-[(2RS)-2-[(2-Chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'Tioconazole, 97%', 'basic care tioconazole', 'Sunmark Tioconazole 1', 'Topcare Tioconazole 1', 'CareOne Tioconazole 1', 'Equaline Tioconazole 1', 'dg health tioconazole 1', 'good sense tioconazole 1', 'TIOCONAZOLE [MI]', 'TIOCONAZOLE [INN]', 'TIOCONAZOLE [JAN]', '(.+/-.)-Tioconazole', 'Equate Tioconazole 1 Day', 'Up and Up Tioconazole 1', 'TIOCONAZOLE [INCI]', 'TIOCONAZOLE [USAN]', 'TIOCONAZOLE [VANDF]', 'SCHEMBL41354', 'Signature Care Tioconazole 1', 'TIOCONAZOLE [WHO-DD]', 'MLS003899209', 'MLS004712040', 'MLS006010907', 'MONISTAT TIOCONAZOLE 1', 'tioconazole 11 dose treatment', 'TIOCONAZOLEOintment 6.5%', 'CHEBI:9604', 'CHEMBL1200438', 'D01AC07', 'G01AF08', 'TIOCONAZOLE [ORANGE BOOK]', 'Tioconazole for system suitability', 'HMS2090B12', 'HMS2093P11', 'HMS3655K22', 'HMS3712I10', 'Pharmakon1600-01505581', 'AMY32535', 'HY-B0319', 'Tox21_112434', 'BDBM50370218', 'DL-515', 'NSC759169', 's1910', 'AKOS015906500', 'Tox21_112434_1', 'CCG-213487', 'DB01007', 'KS-5114', '(+-)-1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'NCGC00167430-02', 'NCGC00167430-03', 'NCGC00167430-04', 'AC-13425', 'AC-31721', 'SBI-0206824.P001', 'FT-0630756', 'NS00010049', 'SW198590-2', 'C08082', 'D00890', 'D83125', 'AB01275523-01', 'AB01275523_02', 'AB01275523_03', 'Tioconazole, VETRANAL(TM), analytical standard', 'A835270', 'Q260326', 'SR-05000001939-1', 'SR-05000001939-2', 'BRD-A33084557-001-01-7', 'Z2520891696', 'Tioconazole, United States Pharmacopeia (USP) Reference Standard', '1-[2,4-Dichloro-.beta.-[(2-chloro-3-thenyl)-oxy]phenethyl]imidazole', '(.+/-.)-1-(2,4-Dichloro-.beta.-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole', '1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole #', 'rac-1-(2-((2-chloro-3-thienyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Tioconazole for system suitability, European Pharmacopoeia (EP) Reference Standard', 'tioconazole', 'Tioconazole', '65899-73-2']	385.981417	5.753480000000003	positive	mcebio	pluskal_mce_1D1_B12_id
HTIQEAQVCYTUBX-UHFFFAOYSA-N	HTIQEAQVCYTUBX	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	amlodipine	['amlodipine', '88150-42-9', 'Norvasc', 'Amlocard', 'Coroval', 'Lipinox', 'Amlodipino', 'Amlodipinum', 'Amlodipine Free Base', 'AMLODIPINE BASE', 'Caduet', 'Istin', 'Amlodipinum [Latin]', 'CHEBI:2668', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Amlodis', 'UNII-1J444QC288', 'HSDB 7079', 'HGP0904', 'UK-4834011', 'HGP-0904', 'Norvasc (TN)', 'CKD-330 COMPONENT AMLODIPINE', '1J444QC288', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXSID7022596', 'EC 425-820-1', 'Amlodipino [Spanish]', '88150-42-9 (free base)', 'Amlodipinum (Latin)', 'MFCD00864687', '(R)-Amlodipine-d4', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', 'Amlodipine [INN:BAN]', 'AMLODIPINE (MART.)', 'AMLODIPINE [MART.]', 'Racemic Amlodipine', '(RS)-3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylat', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-', '3-ethyl 5-methyl 2-{[(2-aminoethyl)oxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'SR-05000001461', 'NCGC00165957-04', 'Amlodipine 100 microg/mL in Acetonitrile', 'amlodipina', '(RS)-3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[2-aminoethoxymethyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', 'amlodipine (NORVASC)', 'AMLODIPINE [MI]', 'Amlodipine (USP/INN)', 'AMLODIPINE [INN]', 'Spectrum2_000486', 'Spectrum3_001004', 'Spectrum4_001132', 'Spectrum5_001550', 'AMLODIPINE [VANDF]', 'AMLODIPINE [WHO-DD]', 'CHEMBL1491', 'SCHEMBL26478', 'BSPBio_002727', 'KBioGR_001643', '3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'MLS001401409', 'AMLODIPINE [EMA EPAR]', 'BIDD:GT0810', 'SPBio_000351', 'DTXCID302596', 'GTPL6981', 'AMLODIPINE [ORANGE BOOK]', 'CHEMBL3211346', 'CHEMBL3304444', 'KBio3_001947', 'C08CA01', 'Copalia (amlodipine + valsartan)', 'Morphine Sulfate Pentahydrate USP', 'BCPP000403', 'HMS2052N03', 'HMS2089H07', 'HMS2231K08', 'HMS3370G17', 'HMS3394N03', 'HMS3651I04', 'HMS3713C10', 'BCP02420', 'HY-B0317', 'BDBM50088383', 's1905', 'AKOS015843475', 'AC-4535', 'BCP9000295', 'CCG-101157', 'CCG-220414', 'DB00381', 'NC00407', 'NCGC00165957-01', 'NCGC00165957-02', 'NCGC00165957-03', 'NCGC00165957-05', 'NCGC00165957-07', '3-Ethyl 5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', 'AS-13747', 'BA164164', 'CPD000469198', 'O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'PD003146', 'PD033068', 'SMR000469198', 'SY104813', 'UK-48340', 'FT-0602653', 'FT-0657130', 'FT-0662111', 'FT-0662112', 'NS00000043', 'SW220228-1', 'C06825', 'D07450', 'EN300-708796', 'AB01209618-01', 'AB01274726-01', 'AB01274726-02', 'AB01274726_03', 'AB01274726_04', 'AB01274726_05', 'Katerzia (amlodipine oral suspension, 1 mg/mL)', 'A842481', 'Q411347', 'Katerzia&reg (amlodipine oral suspension, 1 mg/mL)', 'SR-05000001461-3', 'SR-05000001461-4', 'SR-05000001461-5', 'BRD-A22032524-074-02-4', 'BRD-A22032524-074-03-2', 'BRD-A22032524-074-04-0', '2-(2-aminoethoxy)methyl-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methylester', '2-[2-Aminoethoxymethyl]-3-ethoxycarbonyl-4-(2-chlorophenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE', '3-ethyl 5-methyl ester 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid', '3-Ethyl 5-methylester, (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl 5-methylester, (+/-)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylate', '3-Ethyl-5-methyl (.+/-.)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-1-deuterio-2-[2-(dideuterioamino)ethoxymethyl]-6-methyl-4H-pyridine-3,5-dicarboxylate', 'Amvaz', 'Amdepin', 'Amdipin', 'Amlodin', 'Pelmec', '(S)-Amlodipine-d4', 'STL356053', '2-[(2-Aminoethoxy)-methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5- pyridinedicarboxylic acid 3-ethyl 5-methyl ester benzene sulfonate', '111470-99-6', 'Amlodipine (besylate)', 'AMLODIPINE BESYLATE', 'Amlodipine besilate', 'Amlodipine benzenesulfonate', 'Antacal', 'Monopina', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate', 'Lodipressin', 'Amlor', 'NORLIQVA', 'Amlodipine (as besilate)', 'NSC-758922', 'Amlodipine besylate (Norvasc)', 'CHEBI:2669', 'Cardiorex', 'DTXSID2043909', 'UK-48,340-26', '111470-99-6 (besylate)', '864V2Q084H', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (+-)-, monobenzenesulfonate', 'NCGC00095835-01', 'Amlogard', 'Amlopin', 'Amlosyn', 'Astudar', 'Cordarene', 'Myodura', 'Norlopin', 'Norvask', 'Tensivask', 'Amcard', 'Norvas', 'Terloc', 'UK-48340-26', 'benzenesulfonic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXCID0023909', 'Stamlo', 'Amlodipine besylate [USAN]', 'CAS-111470-99-6', 'C20H25ClN2O5.C6H6O3S', '(S)-Amlodipine;levoamlodipine', 'UNII-864V2Q084H', 'Amlodipine besylate [USAN:USP]', 'UK 48340-26', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate', 'MFCD00887594', '(S)-Amlodipine besylate;Levoamlodipine besylate', 'Spectrum_000573', 'Amlodipine benzenesulphonate', 'Amlodipine besylate (USP)', 'Amlodipine besylate- Bio-X', 'Amlodipine besilate (JP17)', 'SCHEMBL41282', 'KBioSS_001053', '3-Ethyl 5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate, monobenzenesulfonate', 'MLS001361394', 'SPECTRUM1505202', 'CHEMBL1200402', 'CHEMBL3193637', 'CHEMBL3207778', 'HY-B0317B', 'KBio2_001053', 'KBio2_003621', 'KBio2_006189', 'AMLODIPINE BESILATE [JAN]', 'AMLODIPINE BESYLATE [HSDB]', 'HMS2094E13', 'HMS2232D22', 'HMS2235B19', 'HMS3269B19', 'HMS3372O18', 'HMS3373F15', 'HMS3413H11', 'HMS3677H11', 'HMS3884M10', 'Pharmakon1600-01505202', 'AMLODIPINE BESYLATE [VANDF]', 'ALBB-027270', 'AMLODIPINE BESILATE [MART.]', 'BCP21993', 'Tox21_111525', 'Tox21_113476', 'AC-079', 'AMLODIPINE BESILATE [WHO-DD]', 'AMLODIPINE BESYLATE [USP-RS]', 'CCG-39531', 'HB1214', 'NSC758922', 's1813', 'AKOS001260256', 'AKOS016340493', 'AMLODIPINE BESYLATE [EMA EPAR]', 'Amlodipine besylate, >=98% (HPLC)', 'BCP9000059', 'CS-3988', 'KS-1029', 'NSC 758922', 'AMLODIPINE BENZENESULFONATE [MI]', 'AMLODIPINE BESYLATE [ORANGE BOOK]', 'AZOR COMPONENT AMLODIPINE BESYLATE', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl-5-methyl ester, monobenzenesulfonate', 'AMLODIPINE BESILATE [EP MONOGRAPH]', 'AMLODIPINE BESYLATE [USP IMPURITY]', 'BA164162', 'SMR000875356', 'AMLODIPINE BESYLATE [USP MONOGRAPH]', 'CADUET COMPONENT AMLODIPINE BESYLATE', 'DAFIRO COMPONENT AMLODIPINE BESILATE', 'LOTREL COMPONENT AMLODIPINE BESYLATE', 'AMLESSA COMPONENT AMLODIPINE BESYLATE', 'COPALIA COMPONENT AMLODIPINE BESYLATE', 'EXFORGE COMPONENT AMLODIPINE BESILATE', 'EXFORGE COMPONENT AMLODIPINE BESYLATE', 'IMPRIDA COMPONENT AMLODIPINE BESILATE', 'ONDUARP COMPONENT AMLODIPINE BESYLATE', 'TEKAMLO COMPONENT AMLODIPINE BESYLATE', 'TWYNSTA COMPONENT AMLODIPINE BESYLATE', 'AMLODIPINE BESYLATE COMPONENT OF AZOR', 'CONSENSI COMPONENT AMLODIPINE BESYLATE', 'FT-0622301', 'SW198880-2', 'AMLODIPINE BESILATE COMPONENT OF DAFIRO', 'AMLODIPINE BESYLATE COMPONENT OF CADUET', 'AMLODIPINE BESYLATE COMPONENT OF LOTREL', 'AMTURNIDE COMPONENT AMLODIPINE BESYLATE', 'TRIBENZOR COMPONENT AMLODIPINE BESYLATE', 'VU0244594-3', 'AMLODIPINE BESILATE COMPONENT OF EXFORGE', 'AMLODIPINE BESYLATE COMPONENT OF COPALIA', 'AMLODIPINE BESYLATE COMPONENT OF EXFORGE', 'AMLODIPINE BESYLATE COMPONENT OF ONDUARP', 'AMLODIPINE BESYLATE COMPONENT OF TEKAMLO', 'AMLODIPINE BESYLATE COMPONENT OF TWYNSTA', 'D00615', 'DAFIRO-HCT COMPONENT AMLODIPINE BESILATE', 'EN300-123534', 'F17340', 'AMLODIPINE BESYLATE [EMA EPAR VETERINARY]', 'AMLODIPINE BESYLATE COMPONENT OF AMTURNIDE', 'AMLODIPINE BESYLATE COMPONENT OF CONSENSI', 'AMLODIPINE BESYLATE COMPONENT OF TRIBENZOR', 'EXFORGE HCT COMPONENT AMLODIPINE BESYLATE', 'EXFORGE-HCT COMPONENT AMLODIPINE BESILATE', 'IMPRIDA-HCT COMPONENT AMLODIPINE BESILATE', 'A802368', 'AMLODIPINE BESILATE COMPONENT OF DAFIRO-HCT', 'AMLODIPINE BESILATE COMPONENT OF EXFORGE-HCT', 'AMLODIPINE BESILATE COMPONENT OF IMPRIDA-HCT', 'AMLODIPINE BESYLATE COMPONENT OF EXFORGE HCT', 'Q-101934', 'Q-200627', 'SR-05000001461-2', 'Q27105760', 'F6170-0024', 'Z199040762', 'Amlodipine besylate, European Pharmacopoeia (EP) Reference Standard', 'Amlodipine besylate, United States Pharmacopeia (USP) Reference Standard', 'Amlodipine besylate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Amlodipine for peak identification, European Pharmacopoeia (EP) Reference Standard', '2-(2-Aminoethoxy)methyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic Acid 3-Ethyl 5-Methyl Ester Benzenesulfona', '2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester; benzenesulfonic acid', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarbo xylic acid 3-ethyl 5-methyl ester benzenesulfonate', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methyl ester benzenesulfonate', '2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine benzenesulfonate', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-, MONOBENZENESULFONATE', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-, MONOBENZENESULPHONATE', '3,5-pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, benzene sulfonate', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, benzenesulfonate (1:1)', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE, MONOBENZENESULFONATE', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE, MONOBENZENESULPHONATE', '3-Ethyl 5-Methyl 2-(2-Aminoethoxy)methyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate Benzenesulfonate', '3-ETHYL 5-METHYL 2-(2-AMINOETHOXYMETHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYLPYRIDINE-3,5-DICARBOXYLATE MONOBENZENESULPHONATE', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate; benzenesulfonic acid', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylatebenzenesulfonate', 'benzenesulfonic acid; O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Amlodipine (benzenesulfonate)', 'amlodipine', 'Amlodipine (besylate)', '111470-99-6']	408.1452	2.211590000000001	positive	mcebio	pluskal_mce_1D1_B13_id
XNEFYCZVKIDDMS-UHFFFAOYSA-N	XNEFYCZVKIDDMS	COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1	COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1	Avobenzone	"['Avobenzone', '70356-09-1', 'Parsol 1789', 'Butyl methoxydibenzoylmethane', 'Escalol 517', 'Eusolex 9020', '1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione', 'NeoHeliopan 357', 'Avobenzona', 'Avobenzonum', '1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)-1,3-propanedione', ""4-tert-Butyl-4'-methoxy-dibenzoylmethane"", '1-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)propane-1,3-dione', ""4-TERT-BUTYL-4'-METHOXYDIBENZOYLMETHANE"", 'HSDB 7423', 'UNII-G63QQF2NOX', 'Avobenzonum [INN-Latin]', 'G63QQF2NOX', 'Avobenzona [INN-Spanish]', 'EINECS 274-581-6', '1,3-Propanedione, 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-', 'NSC-758680', '1-(p-tert-Butylphenyl)-3-(p-methoxyphenyl)-1,3-propanedione', '1-(4-Methoxyphenyl)-3-(4-tert-butylphenyl)-1,3-propanedione', ""4-methoxy-4'-tert-butyldibenzoylmethane"", '1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)-1,3-propanedione', 'Avobenzone [USAN:USP:INN]', 'DTXSID9044829', 'EC 274-581-6', 'NSC 758680', 'ANTHELIOS SX COMPONENT AVOBENZONE', 'NCGC00095112-01', 'CAPITAL SOLEIL COMPONENT AVOBENZONE', 'SHADE UVAGUARD COMPONENT AVOBENZONE', 'AVOBENZONE COMPONENT OF ANTHELIOS SX', 'Avobenzonum (INN-Latin)', 'AVOBENZONE COMPONENT OF CAPITAL SOLEIL', 'AVOBENZONE COMPONENT OF SHADE UVAGUARD', 'Avobenzona (INN-Spanish)', '1,3-Propanedione, 1-(4-(1,1-dimethylethyl)phenyl)-3-(4-methoxyphenyl)-', 'AVOBENZONE (MART.)', 'AVOBENZONE [MART.]', 'AVOBENZONE (USP-RS)', 'AVOBENZONE [USP-RS]', '23644-60-2', 'Avobenzone (USAN:USP:INN)', 'DTXCID7024829', 'AVOBENZONE (USP IMPURITY)', 'AVOBENZONE [USP IMPURITY]', '1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propan-1,3-dione', 'AVOBENZONE (USP MONOGRAPH)', 'AVOBENZONE [USP MONOGRAPH]', '1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-1,3-propanedione', 'Parsol A', 'BMDBM cpd', 'SMR001562107', 'CAS-70356-09-1', 'butyl-methoxydibenzoylmethane', 'PONDSclarant b3', 'Ponds Clarant B3', 'Spectrum_001715', 'BF2AVB', 'PONDSVAO-B3', 'AVOBENZONE [MI]', 'SpecPlus_000764', 'Avobenzone (USP/INN)', 'AVOBENZONE [INN]', 'Spectrum2_001663', 'Spectrum3_000990', 'Spectrum4_001116', 'Spectrum5_001358', 'AVOBENZONE [HSDB]', 'AVOBENZONE [USAN]', 'Avobenzone(Parsol 1789)', 'AVOBENZONE [WHO-DD]', 'Anti-Dark Moisturizing Cream', 'Avobenzone (Parsol 1789)', 'SCHEMBL15650', 'BSPBio_002659', 'KBioGR_001592', 'KBioSS_002195', 'MLS002695918', 'MLS006010050', 'BIDD:ER0196', 'DivK1c_006860', 'SPECTRUM1504190', 'SPBio_001845', 'Avobenzone, analytical standard', 'AVOBENZONE [ORANGE BOOK]', 'CHEMBL1200522', 'KBio1_001804', 'KBio2_002195', 'KBio2_004763', 'KBio2_007331', 'KBio3_001879', 'CHEBI:134751', 'HMS1922F17', 'HMS2093C04', 'HMS3655C22', 'HMS3715F14', 'Pharmakon1600-01504190', 'HY-B0316', 'Tox21_111427', 'Tox21_202796', 'CCG-39080', 'LEADERS SUNBUDDY ALL OVER SUN', 'MFCD00210252', 'NSC758680', 's1904', '1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)-1,3-propanedi- one', '1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)propane-1,3-dione', 'AKOS015838120', 'Tox21_111427_1', 'AC-1682', 'DB09495', 'NCGC00095112-02', 'NCGC00095112-03', 'NCGC00095112-04', 'NCGC00095112-05', 'NCGC00260342-01', 'AS-12797', 'SBI-0052777.P002', 'BUTYL METHOXYDIBENZOYLMETHANE [INCI]', 'B3382', 'FT-0623334', 'NS00002639', 'SW219665-1', 'D03015', 'AB00053273_04', 'AB00053273_05', 'EN300-7406285', 'A836855', 'SR-05000001974', 'Q-200661', 'Q2775914', 'SR-05000001974-1', '1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-propane-1,3-dione', 'Avobenzone, United States Pharmacopeia (USP) Reference Standard', '1-(4-Methoxyphenyl)-3-(4-(tert)-butylphenyl)-1,3-propanedione', '1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)-1,3-propanedi-one', 'Avobenzone, Pharmaceutical Secondary Standard; Certified Reference Material', '87075-14-7', 'rac-erythro Methylphenidate Hydrochloride', '1-(4-methoxyphenyl)-3-(4-tert-butylphenyl)propane-1,3-dione', 'Avobenzone', 'Avobenzone', '70356-09-1']"	310.156895	3.821860000000002	positive	mcebio	pluskal_mce_1D1_B13_id
CGDZXLJGHVKVIE-DNVCBOLYSA-N	CGDZXLJGHVKVIE	O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1	O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1	Telcagepant	['Telcagepant', '781649-09-0', 'MK-0974', 'MK0974', 'MK 0974', 'MK 0974, Telcagepant', 'Telcagepant (USAN)', 'Telcagepant [USAN]', 'CHEMBL236593', 'D42O649ALL', 'N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide', 'N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide', 'N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide', 'N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)hexahydro-1h-azepin-3- yl)-4-(2-oxo-2,3-dihydro-1H-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxamide', 'Telcagepant [USAN:INN]', 'UNII-D42O649ALL', 'N-[(3R,6S)-6-(2,3-Difluorophenyl)hexahydro-2-oxo-1-(2,2,2-trifluoroethyl)-1H-azepin-3-yl]-4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-1-piperidinecarboxamide', '3n7r', 'TELCAGEPANT [MI]', 'TELCAGEPANT [INN]', 'TELCAGEPANT [MART.]', 'GTPL703', 'TELCAGEPANT [WHO-DD]', 'N-(6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxamide', 'SCHEMBL1198535', 'DTXSID50999410', 'BCP07257', 'BDBM50224431', 'AKOS015900692', 'CS-0291', 'DB12228', 'NCGC00378827-01', 'HY-32709', 'MS-30255', 'N7R', 'NS00071851', 'D09391', 'F83529', 'A903524', 'Q5675567', '1-PIPERIDINECARBOXAMIDE, N-((3R,6S)-6-(2,3-DIFLUOROPHENYL)HEXAHYDRO-2-OXO-1-(2,2,2- TRIFLUOROETHYL)-1H-AZEPIN-3-YL)-4-(2,3-DIHYDRO-2-OXO-1H-IMIDAZO(4,5-B)PYRIDIN-1-YL)-', '1-Piperidinecarboxamide, N-((3R,6S)-6-(2,3-difluorophenyl)hexahydro-2-oxo-1-(2,2,2-trifluoroethyl)-1H-azepin-3-yl)-4-(2,3-dihydro-2-oxo-1H-imidazo(4,5-b)pyridin-1-yl)-', 'N-((3R,6S)-6-(2,3-Difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)hexahydro-1H-azepin-3-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxamide', 'N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyri din-1-yl)piperidine-1-carboxamide', 'N-[(3R,6S)-6-(2,3-Difluorophenyl)hexahydro-2-oxo-1-(2,2,2-trifluoroethyl)-1H-azepin-3-yl]-4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-1-piperidinecarbo', 'N-[(3R,6S)-6-(2,3-Difluorophenyl)hexahydro-2-oxo-1-(2,2,2-trifluoroethyl)-1H-azepin-3-yl]-4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-1-piperidinecarboxamide;Telcagepant', 'Telcagepant', 'Telcagepant', '781649-09-0']	566.20648	4.103160000000003	both	mcebio	pluskal_mce_1D1_B13_id
LKXPLOHGQSEPEM-OAHLLOKOSA-N	LKXPLOHGQSEPEM	CCCn1cnc2c(NCc3ccccc3)nc(NC(CC)CO)nc21	CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21	Ca2+ channel agonist 1	['Ca2+ channel agonist 1', '1402821-24-2', 'CHEMBL2206262', '(2R)-2-[[6-(benzylamino)-9-propylpurin-2-yl]amino]butan-1-ol', 'SCHEMBL5517026', 'LKXPLOHGQSEPEM-OAHLLOKOSA-N', 'CGC82124', 'BDBM50400565', 'AKOS030526486', 'NCGC00485485-01', 'MS-25538', 'F77826', '(R)-2-(6-(Benzylamino)-9-propyl-9H-purin-2-ylamino)butan-1-ol', '(R)-2-((6-(BENZYLAMINO)-9-PROPYL-9H-PURIN-2-YL)AMINO)BUTAN-1-OL', '(R)-2-((6-(Benzylamino)-9-propyl-9H-purin-2-yl)amino)butan-1-ol?', 'Ca2+ channel agonist 1', 'Ca2+ channel agonist 1', '1402821-24-2']	354.216809	1.7868499999999998	positive	mcebio	pluskal_mce_1D1_B13_id
YWGYNGCRVZLMCS-UHFFFAOYSA-N	YWGYNGCRVZLMCS	O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1	O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1	JNJ-42165279	['JNJ-42165279', '1346528-50-4', 'N-(4-Chloropyridin-3-yl)-4-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)methyl)piperazine-1-carboxamide', 'JNJ42165279', 'AH2E5UQ11Y', 'N-(4-chloropyridin-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide', 'N-(4-chloropyridin-3-yl)-4-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide', '1-Piperazinecarboxamide, N-(4-chloro-3-pyridinyl)-4-((2,2-difluoro-1,3-benzodioxol-5-yl)methyl)-', '1-Piperazinecarboxamide, N-(4-chloro-3-pyridinyl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-', '4-(2,2-difluoro-benzo[1,3]dioxol-5-ylmethyl)-piperazine-1-carboxylic acid (4-chloro-pyridin-3-yl)-amide', 'UNII-AH2E5UQ11Y', 'GTPL9012', 'SCHEMBL2585102', 'CHEMBL4297294', 'BDBM174013', 'DTXSID501045937', 'BCP16594', 'EX-A2790', 'AKOS028113399', 'CS-5411', 'DB15173', 'SB19640', 'AC-30623', 'AS-74649', 'HY-19636', 'JNJ 42165279', 'Example 1 [WO2011139951 A1]', 'S0497', 'C72375', 'US9688664, 1', 'A15954', 'JNJ-42165279', 'JNJ-42165279', '1346528-50-4']	410.095725	2.04606	both	mcebio	pluskal_mce_1D1_B13_id
ZBCMHWUFWQFPLV-UHFFFAOYSA-N	ZBCMHWUFWQFPLV	CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1	CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1	G-5555	['G-5555', '1648863-90-4', '8-(((2r,5r)-5-amino-1,3-dioxan-2-yl)methyl)-6-(2-chloro-4-(6-methylpyridin-2-yl)phenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one', '8-[(Trans-5-Amino-1,3-Dioxan-2-Yl)methyl]-6-[2-Chloro-4-(6-Methylpyridin-2-Yl)phenyl]-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One', 'CHEMBL3770443', 'G5555', 'G 5555', '8-[(trans-5-Amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)-pyrido[2,3-d]pyrimidin-7(8H)-one', '59T', 'SCHEMBL16414861', 'SCHEMBL16421423', 'SCHEMBL26074242', 'Ga?555', 'YQC86390', 'BDBM50148921', 'AKOS030235478', 'CS-5608', 'SB18992', 'HY-19635', 'MS-29157', 'A910863', 'Q27455574', '8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one', 'J3.603.212J', 'G-5555', 'G-5555', '1648863-90-4']	492.167666	2.500329999999999	positive	mcebio	pluskal_mce_1D1_B13_id
NIOPZPCMRQGZCE-WEVVVXLNSA-N	NIOPZPCMRQGZCE	CC=CC(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]	C/C=C/C(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Meptyldinocap	['Meptyldinocap', '131-72-6', 'Meptyldinocap [ISO]', 'OQU8KLU91P', '2,4-Dinitro-6-(1-methylheptyl)phenyl crotonate', '39300-45-3', '(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate', '2,4-DNOPC', '6119-92-2', '2-Butenoic acid, 2-(1-methylheptyl)-4,6-dinitrophenyl ester, (E)-', '2-(1-Methylheptyl)-4,6-dinitrophenyl crotonate', '(E)-2,4-Dinitro-6-(octan-2-yl)phenyl but-2-enoate', '2-Butenoic acid, 2-(1-methylheptyl)-4,6-dinitrophenyl ester', 'EINECS 228-088-8', 'UNII-OQU8KLU91P', 'Dinitro(1-methylheptyl)phenyl crotonate, commercial grade (78%)', 'AI3-24727', 'Dinocap I', '2,4-Dinitro-6-(2-octyl)-phenyl crotonate', 'Meptyldinocap 100 microg/mL in Acetonitrile', 'SCHEMBL20451', '(+/-)-MEPTYLDINOCAP', 'CHEBI:83375', '2-(1-methylheptyl)-4,6-dinitrophenyl (2E)-but-2-enoate', 'DTXSID90274056', 'MEPTYLDINOCAP, (+/-)-', 'MFCD00054268', 'AKOS015888353', 'CS-3308', '1ST21353', 'HY-17522', 'MS-25807', '2-Methylheptyl-4.6-dinitrophenyl crotonate', 'Dinocap, PESTANAL(R), analytical standard', 'NS00014296', '2-(1-Methylheptyl)-4,6-dinitrophenyl butenoate', 'Meptyldinocap, PESTANAL(R), analytical standard', '2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate', 'Q19296230', '2,4-dinitro-6-(octan-2-yl)phenyl (2E)-but-2-enoate', '2-(1-methylheptyl)-4,6-dinitrophenyl-(2E)-2-butanoate', 'CROTONIC ACID, 2-(1-METHYLHEPTYL)-4,6-DINITROPHENYL ESTER, (E)-', '2-BUTENOIC ACID, 2-(1-METHYLHEPTYL)-4,6-DINITROPHENYL ESTER, (2E)-', 'Gunner', 'Crotonic acid 2-(1-methylheptyl)-4,6-dinitrophenyl', '(RS)-2-(1-Methylheptyl)-4,6-dinitrophenyl crotonate', '2-(1-Methylheptyl)-4,6-dinitrophenyl (2E)-2-butenoate', '27661-44-5', 'Meptyldinocap', 'Meptyldinocap', '131-72-6']	364.163436	3.7800600000000033	missing	mcebio	pluskal_mce_1D1_B13_id
DBXFMOWZRXXBRN-RDJZCZTQSA-N	DBXFMOWZRXXBRN	COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1	COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1	(S,S)-Valifenalate	['(S,S)-Valifenalate', 'L-(S)-valifenalate', '283159-94-4', '(S,S)-IR5885', '(S,S)-Valiphenal', 'CHEBI:83616', 'HY-17518A', 'AKOS040740906', 'MS-26750', 'CS-0101100', 'Q27157020', 'methyl (3S)-3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', 'methyl (3S)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate', 'Methyl (S)-3-(4-chlorophenyl)-3-((S)-2-((isopropoxycarbonyl)amino)-3-methylbutanamido)propanoate', 'Methyl(S)-3-(4-chlorophenyl)-3-((S)-2-((isopropoxycarbonyl)amino)-3-methylbutanamido)propanoate', '(S,S)-IR5885; (S,S)-Valiphenal', '(S,S)-Valifenalate', '(S,S)-Valifenalate', '283159-94-4']	398.16085	3.164890000000001	both	mcebio	pluskal_mce_1D1_B13_id
QBKSWRVVCFFDOT-UHFFFAOYSA-N	QBKSWRVVCFFDOT	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	gossypol	"['gossypol', '303-45-7', '90141-22-3', '(-)-Gossypol', 'Pogosin', '(+)-Gossypol', 'Tash 1', '(R)-Gossypol', '(R)-(-)-Gossypol', 'No Fertil', '20300-26-9', 'AT 101', '(+/-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'BL 193', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", 'AT101', 'NSC 56817', 'Gossypol, (R)-', 'Gossypol, (S)-', 'NSC56817', 'NSC-56817', 'XNA7DR63CQ', 'NSC-624336', 'BRN 1917878', '8DY2X8LXW4', 'CHEMBL51483', 'KAV15B369O', 'DTXSID5023110', '303-45-7 (free)', ""2,2'-bi[8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene]"", ""2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", 'BL-193', 'MFCD00017352', 'NSC624336', 'NSC-726190', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-, (+)-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde', 'NCGC00016423-03', 'CAS-303-45-7', 'racemic-Gossypol', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde,1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", '4-08-00-03754 (Beilstein Handbook Reference)', 'DTXCID803110', '(+-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'Gossypol Sodium Salt', 'CCRIS 2689', 'Gissypol, (R)-', 'NSC-19048', 'Sodium Salt, Gossypol', '(S)-(+)-Gossypol', 'Gossypol, (+)-Isomer', 'Gossypol, (-)-Isomer', 'SR-01000597521', 'C30H30O8', 'Gossypol Dipotassium Salt', 'UNII-XNA7DR63CQ', 'Gossypol, (+-)-Isomer', 'Dipotassium Salt, Gossypol', 'UNII-8DY2X8LXW4', 'NSC 624336', 'ssypol', 'UNII-KAV15B369O', 'Thespesin', 'AI3-22957', 'HSDB 7872', 'Gossypol, 4', '(S)-Gossypol', 'GO3', 'Prestwick_1031', 'R-(-)-gossypol', 'Pogosin; AT101', 'Spectrum_000359', 'Spectrum_001521', 'Tocris-1964', 'ST065835', 'SpecPlus_000602', 'GOSSYPOL [MI]', 'GOSSYPOL [VANDF]', 'GOSSYPOL, R-', '1189561-66-7', 'Prestwick0_000677', 'Prestwick1_000677', 'Prestwick2_000677', 'Prestwick3_000677', 'Spectrum2_001472', 'Spectrum2_001624', 'Spectrum3_001102', 'Spectrum3_001516', 'Spectrum4_000846', 'Spectrum4_001931', 'Spectrum5_000693', 'Spectrum5_001035', ""8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", 'GOSSYPOL [MART.]', 'Gossypol from cotton seeds', 'UPCMLD-DP103', 'NCIMech_000271', 'cid_3503', 'SCHEMBL3939', 'BSPBio_000773', 'BSPBio_002804', 'BSPBio_003191', 'GOSSYPOL, (+)-', 'KBioGR_001451', 'KBioGR_002303', 'KBioSS_000839', 'KBioSS_002001', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (-)-"", 'MLS000028490', 'DivK1c_000173', 'DivK1c_006698', 'GOSSYPOL R-FORM [MI]', 'GOSSYPOL S-FORM [MI]', 'SPECTRUM1504019', 'SPBio_001423', 'SPBio_001687', 'SPBio_002694', 'BPBio1_000851', 'cid_227456', 'GTPL4204', 'UPCMLD-DP103:001', 'UPCMLD-DP103:002', 'BDBM23223', 'BDBM46555', 'KBio1_000173', 'KBio1_001642', 'KBio2_000839', 'KBio2_002001', 'KBio2_003407', 'KBio2_004569', 'KBio2_005975', 'KBio2_007137', 'KBio3_002024', 'KBio3_002691', 'EX-A068', 'NINDS_000173', 'QBKSWRVVCFFDOT-UHFFFAOYSA-N', 'HMS1570G15', 'HMS2097G15', 'HMS3262J15', 'HMS3268O22', 'HMS3413L10', 'HMS3651C18', 'HMS3677L10', 'HMS3868F13', '(+/-)-Gossypol from cotton seeds', 'BCP03607', 'Tox21_110434', 'Tox21_500847', 'CCG-35400', 'HB0304', 'NSC726190', 'NSC728875', 's6852', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahyd"", 'AKOS002140475', 'Tox21_110434_1', 'AT25344', 'BCP9000332', 'CS-0966', 'DB13044', 'LMPR0103330002', 'LP00847', 'NSC 726190', 'NSC-728875', 'SB17342', 'SDCCGSBI-0051726.P004', 'IDI1_000173', 'SMP2_000170', 'NCGC00016423-01', 'NCGC00016423-02', 'NCGC00016423-04', 'NCGC00016423-05', 'NCGC00016423-06', 'NCGC00016423-07', 'NCGC00016423-08', 'NCGC00016423-09', 'NCGC00016423-10', 'NCGC00016423-12', 'NCGC00016423-14', 'NCGC00016423-15', 'NCGC00016423-17', 'NCGC00016423-34', 'NCGC00025331-01', 'NCGC00025331-02', 'NCGC00025331-03', 'NCGC00025331-04', 'NCGC00025331-06', 'NCGC00025331-07', 'NCGC00261532-01', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-2,3,8-trihy droxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'AC-20251', 'AC-30274', 'AC-34521', 'AS-55885', 'BP-25397', 'HY-13407', 'HY-15464', 'NCI60_001588', 'NCI60_004391', 'SMR000058386', 'BCP0726000183', 'AB00052921', 'FT-0631917', 'NS00069172', 'SW197103-2', 'C07667', 'A820340', 'Q411882', 'J-017920', 'SR-01000597521-1', 'SR-01000597521-5', 'SR-01000597521-6', '(+/-)-Gossypol from cotton seeds, >=95% (HPLC)', 'BRD-K19295594-001-06-9', 'BRD-K19295594-001-10-1', 'BRD-K19295594-015-02-8', '( inverted exclamation markA)-GOSSYPOL FROM COTTON SEEDS', ""8-Formyl-1,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", ""(+/-)-2,2'-bis(8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene)"", ""(-)-2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", ""(2,8'-dicarboxaldehyde, 1,1',6,6'7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(R)-2,2'-BIS(8-FORMYL-1,6,7-TRIHYDROXY-5-ISOPROPYL-3-METHYLNAPHTHALENE)"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(+)1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (2S)-"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (S)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'- hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1- methylethyl)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", '7-(8-Formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl))-2,3,8-trihydroxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'ethanoic acid;7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde', 'ALBB-033351', 'STK063457', 'DB-047766', 'A15004', ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6'-Tetrahydroxy-3,3'-dimethyl-5,5'-diisopropyl-8,8'-bis(hydroxymethylene)-2,2'-binaphthalene-7,7'(8H,8'H)-dione"", '12542-36-8', 'Gossypol (acetic acid)', 'Gossypol acetic acid', 'gossypol-Acetic acid', 'Gossypol acetate', '866541-93-7', 'Acetate gossypol', '5453-04-3', '(-)-Gossypol acetic acid', '(R)-Gossypol acetic acid', '(S)-Gossypol (acetic acid)', '(R)-(-)-Gossypol acetic acid', 'Gossypol acetate, (R)-', '(S)-Gossypol acetic acid', 'Gossypol acetic acid, R-', 'AT-101 (acetic acid)', 'Gossypol acetic acid, (R)-', 'R-(-)-gossypol acetic acid', 'Gossypol acetic acid clathrate', 'GOSSYPOLACETATE', 'NSC 19048', 'U9GNI6VT5N', '(+/-)-Gossypol acetic acid', 'MLS000028630', 'MLS002702979', 'NSC19048', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'SMR000058743', '12542-36-8 (ACETIC ACID)', ""acetic acid compound with (S)-1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde (1:1)"", '115038-46-5', '(+/-)-Gossypol-acetic acid;BL 193 (acetic acid)', 'UNII-U9GNI6VT5N', 'Acetate-gossypol', 'GossypolAcOHSalt', 'Aceticacidgossypol', 'Gossypol xAcetate', 'Gossypol AcOH Salt', 'AT101 acetate', 'AT 101 acetic acid', 'Opera_ID_1014', 'Gossypol acetic acid [MI]', 'SCHEMBL352576', '(R)-Gossypol acetic acid salt', '(S)-Gossypol acetic acid salt', 'CHEMBL1516388', 'Gossypol acetic acid [WHO-DD]', 'HMS500I15', 'DTXSID90921593', 'HMS3651H13', 'BCP09006', 'BCP24040', 'CCG-39212', 'HY-15464A', 'MFCD00058385', 'NSC727858', 's2303', 's2812', 'AKOS022188380', 'AT-101 (AT101)', 'CS-3859', 'NSC-727858', 'NCGC00178279-01', 'AC-34098', 'AS-15487', 'HY-17510', 'DB-081879', 'FT-0686636', 'FT-0768953', 'G0543', 'SW197103-3', 'A13578', 'A14795', 'A16323', 'F85115', 'F85296', '()-Gossypol-acetic acid;BL 193 (acetic acid)', '( inverted exclamation markA)-Gossypol-acetic acid', 'A900030', 'A920161', 'J-005228', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-8,8'-dicarbaldehyde - acetic acid (1:1)"", '732279-26-4', ""acetic acid compound with 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde (1:1)"", ""Acetic acid--1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)[2,2'-binaphthalene]-8,8'-dicarbaldehyde (1/1)"", 'aceticacid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'AT 101 acetic acid; AT101 acetic acid;AT-101 acetic acid; (-)-Gossypol acetic acid; (R)-Gossypol acetic acid; Gossypol acetic acid', '(±)-Gossypol-acetic acid; BL-193 (acetic acid)', 'gossypol', 'Gossypol (acetic acid)', '12542-36-8']"	518.194068	2.04266	negative	mcebio	pluskal_mce_1D1_B13_id
JUIUXBHZFNHITF-IEOSBIPESA-N	JUIUXBHZFNHITF	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1OP(=O)(O)O	Cc1c(C)c2c(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)c(C)c1OP(=O)(O)O	alpha-Tocopherol phosphate	"['alpha-Tocopherol phosphate', '38976-17-9', 'D-alpha-Tocopherol phosphate', 'V7EZ83SETP', '71276-50-1', 'P7Q15MLX1X', 'tocopheryl phosphate', '[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] dihydrogen phosphate', 'CHEMBL4211176', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, 6-(dihydrogen phosphate), (2R)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, dihydrogen phosphate, (2R)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, dihydrogen phosphate, (2R-(2R*(4R*,8R*)))-', '[2R-(4R*,8R*)]-(+/-)-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl dihydrogen phosphate', 'alpha-Tocopherol phosphate, d-', 'EINECS 254-231-9', 'UNII-V7EZ83SETP', 'alpha-Tocopherol, phosphate', 'alpha-Tocopherol (phosphate)', 'dl-alpha-tocopherol phosphate', 'alpha-Tocopheryl phosphate, d-', 'vitamin E phosphate', 'a-tocopherol phosphate', 'TocP;vitamin E phosphate', 'UNII-P7Q15MLX1X', 'DL-alpha-Tocopheryl phosphate', 'SCHEMBL2507605', 'DTXSID50221445', 'DTXSID50902489', 'JUIUXBHZFNHITF-IEOSBIPESA-N', 'BDBM50458519', '.ALPHA.-TOCOPHEROL, PHOSPHATE', 'AKOS000369851', 'D-.ALPHA.-TOCOPHEROL PHOSPHATE', 'CS-3215', 'DL-.ALPHA.-TOCOPHERYL PHOSPHATE', '.ALPHA.-TOCOPHEROL PHOSPHATE, D-', '.ALPHA.-TOCOPHERYL PHOSPHATE, D-', 'HY-16686', '.ALPHA.-TOCOPHEROL PHOSPHATE, DL-', '.ALPHA.-TOCOPHERYL PHOSPHATE, DL-', 'J213.188I', 'J313.906I', 'NS00122672', 'F77833', '(2R-(4R*,8R*))-(1)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl dihydrogen phosphate', '2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-, 6-(DIHYDROGEN PHOSPHATE), (2R)-REL-', '2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-, 6-(DIHYDROGEN PHOSPHATE)', '2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-, DIHYDROGEN PHOSPHATE', '2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-, DIHYDROGEN PHOSPHATE, (2R*(4R*,8R*))-(+/-)-', '6-CHROMANOL, 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-, DIHYDROGEN PHOSPHATE', ""AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark?-Tocopherol (phosphate)"", 'rel-(R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl dihydrogen phosphate', 'α-Tocopherol (phosphate)', 'alpha-Tocopherol phosphate; TocP; vitamin E phosphate', 'alpha-Tocopherol phosphate', 'α-Tocopherol (phosphate)', '38976-17-9']"	510.347411	7.462500000000011	negative	mcebio	pluskal_mce_1D1_B13_id
IEPCQLHHUYRTEY-UHFFFAOYSA-N	IEPCQLHHUYRTEY	Cc1ccc(C(=O)Nc2noc3ccccc23)cc1	Cc1ccc(C(=O)Nc2noc3ccccc23)cc1	BAMB-4	['BAMB-4', '891025-25-5', 'N-(1,2-benzoxazol-3-yl)-4-methylbenzamide', 'N-(benzo[d]isoxazol-3-yl)-4-methylbenzamide', 'BAMB-4(ITPKA-IN-C14)', 'HMS1632C01', 'HMS3447H16', 'BCP32592', 'ITPKA-IN-C14ITPKA-IN-C14', 'BAMB4;BAMB 4;ITPKA-IN-C14', 'AKOS001871542', 'CS-3226', 'NCGC00390764-01', 'BS-51604', 'HY-16694', 'E76864', 'SR-01000139410', 'SR-01000139410-1', 'STK245371', 'ITPKA-IN-C14', 'BAMB-4', 'BAMB-4', '891025-25-5']	252.089878	2.4700700000000007	positive	mcebio	pluskal_mce_1D1_B14_id
IQPSEEYGBUAQFF-UHFFFAOYSA-N	IQPSEEYGBUAQFF	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	pantoprazole	['pantoprazole', '102625-70-7', 'Pantozol', 'Protonix', 'Pantoprazolum', 'Pantoprazol', 'Pantoloc', 'BY-1023', 'SK&F-96022', 'Altopan', 'Panyocid', 'Zovanta', 'Pantoprazol [INN-Spanish]', 'Pantoprazolum [INN-Latin]', 'SK&F 96022', 'apo-Pantoprazole', 'Pantecta Control', 'BY 1023', 'SKF-96022', 'Controloc Control', 'HSDB 7292', 'Protonix I.V.', '(+)-(R)-Pantoprazole', 'SK-96022', '(S)-Pantoprazole', 'UNII-D8TST4O562', 'NSC-759257', 'CHEBI:7915', 'D8TST4O562', '1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-', 'Somac Control', 'DTXSID4023416', 'Pantoloc Control', 'Pantozol Control', '6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole', 'BY1023', 'CHEMBL1502', '(+/-)-PANTOPRAZOLE', '5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridyl)methyl)sulfinyl)benzimidazole', 'DTXCID803416', 'Pantoprazole sodium hydrate', 'EC 600-331-6', '5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', 'NSC 759257', 'NCGC00095188-01', 'Pantoprazol (INN-Spanish)', 'Pantoprazolum (INN-Latin)', '6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', 'PANTOPRAZOLE (MART.)', 'PANTOPRAZOLE [MART.]', '1H-BENZIMIDAZOLE, 5-(DIFLUOROMETHOXY)-2-(((3,4-DIMETHOXY-2-PYRIDYL)METHYL)SULFINYL)-', '2-(((3,4-Dimethoxy-2-pyridinyl)methyl)-sulfinyl)-5-methyl-1H-1,3-benzimidazole', '2-(((3,4-DIMETHOXYPYRIDIN-2-YL)METHYL)SULFINYL)-5-DIFLUOROMETHOXY-1H-BENZIMIDAZOLE', '5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-1h-benzimidazole', '6-(DIFLUOROMETHOXY)-2-(((3,4-DIMETHOXY-2-PYRIDINYL)METHYL)SULFINYL)-1H-BENZIMIDAZOLE', '6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole', 'CAS-102625-70-7', 'Pantoprazole (USAN/INN)', 'Pantoprazole [USAN:INN:BAN]', '5-(difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]benzimidazole', '(R)-Pantoprazole', 'SKF96022', 'Pantoprazole (Protonix)', '164579-32-2', 'PANTOPRAZOLE [MI]', '5-(Difluoromethoxy)-2-', 'PANTOPRAZOLE [INN]', 'PANTOPRAZOLE [HSDB]', 'PANTOPRAZOLE [USAN]', 'PANTOPRAZOLE [VANDF]', 'SCHEMBL29465', 'BSPBio_002320', 'MLS003882559', 'BIDD:GT0003', 'PANTOPRAZOLE [WHO-DD]', 'SPECTRUM1505818', 'GTPL7260', 'PANTOPRAZOLE [EMA EPAR]', 'A02BC02', 'HMS1922H20', 'HMS2090H03', 'HMS2093F14', 'Pharmakon1600-01505818', 'BCP20279', 'BCP21400', 'Tox21_111477', 'AC-679', 'BDBM50241342', 'MFCD00870182', 'NSC759257', 's2105', 'AKOS015894910', 'AKOS034831879', 'Tox21_111477_1', 'CCG-213558', 'CCG-268437', 'CS-3161', 'DB00213', 'SB17368', '5-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', 'NCGC00095188-02', 'NCGC00095188-03', 'NCGC00095188-04', 'NCGC00095188-05', 'NCGC00389443-01', 'BS-14224', 'HY-17507', 'SMR002533625', 'SBI-0206873.P001', 'FT-0602547', 'NS00000297', 'P2262', 'D05353', 'AB01275513-01', 'AB01275513_02', 'A800593', 'A901011', 'EN300-19767202', 'Q286846', 'SR-01000763715', 'J-000744', 'SR-01000763715-3', '5-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)', 'BRD-A22380646-001-01-5', 'BRD-A22380646-001-02-3', '(R)-(+)-Pantoprazole;(+)-(R)-Pantoprazole;Pantoprazole Isomer(R) Impurity', '5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', '5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-Difluoromethoxy-2-(3,4-dimethoxy-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '5-Difluoromethoxy-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', '6-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '6-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole', '(R)-(+)-Pantoprazole;R-enantiomer of Pantoprazole;(R)-Pantoprazole;5-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole ;5-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole. - See more at: https://www.clearsynth.com/en/CST38666.html#sthash.yGNPTXpx.dpuf', '(R)-6-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '(S)-6-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'Pantoprazole-d3', 'PANTOPRAZOLE SODIUM SALT', '(S)-(-)-Pantoprazole', '5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole', 'STL451032', '154644-14-1', '5-(DIFLUOROMETHOXY)-2-[[(3,4-DIMETHOXY-2-PYRIDINYL)METHYL]SULFINYL]-1H-BENZIMIDAZOLE(Sodium salt form)', 'Pantoprazole (sodium hydrate)', 'Pantoprazole sodium sesquihydrate', '6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt hydrate;6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt hydrate', '1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt, hydrate (2:2:3)', 'SCHEMBL1476428', 'RJRBTVMZZGMTQI-UHFFFAOYSA-N', 'BY1023 (sodium hydrate); SKF96022 (sodium hydrate)', 'pantoprazole', 'Pantoprazole (sodium hydrate)', '164579-32-2']	383.075133	0.90593	positive	mcebio	pluskal_mce_1D1_B14_id
WVLHGCRWEHCIOT-UHFFFAOYSA-N	WVLHGCRWEHCIOT	c1cc(N2CCNCC2)c2OCCOc2c1	c1cc(N2CCNCC2)c2OCCOc2c1	Eltoprazine	['Eltoprazine', '98224-03-4', '1-(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)piperazine', '1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazine', 'Eltoprazine [INN]', '1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine', '1-(1,4-Benzodioxan-5-yl)piperazine', 'CHEMBL282614', '510M006KO6', 'Eltoprazinum [Latin]', 'Eltoprazina [Spanish]', 'NCGC00159533-01', 'Eltoprazina', 'Eltoprazinum', 'Piperazine, 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-', 'ELTOPRAZINE [MI]', 'ELTOPRAZINE [MART.]', '1-(2,3-dihydrobenzo[1,4]dioxin-5-yl)piperazine', 'SCHEMBL177715', 'N-(benzodioxan-5-yl)piperazine', 'DTXSID5048425', 'UNII-510M006KO6', 'BCP19313', '1-(1,4-benzodioxan-5-yl)piperazin', 'AM1234', 'BDBM50035057', 'MFCD00868056', 'PDSP1_000561', 'PDSP2_000559', 'AKOS016007669', '1-(1,4-benzodioxan-5-yl)-piperazine', 'CS-3216', 'DB12883', 'SB16767', 'HY-16687', 'FT-0667839', 'NS00068070', '(2,3-dihydro[1,4]benzodioxin-5-yl)piperazine', 'H11026', 'EN300-1839382', '4-(2,3-dihydrobenzo[1,4]dioxin-5-yl)piperazine', 'A902315', 'L000982', '1-(2,3-dihydrobenzo[1,4]dioxin-5-yl)-piperazine', '4-(2,3-dihydrobenzo[1,4]dioxin-5-yl)-piperazine', 'Q5367896', '4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazine', 'BRD-K86171477-003-01-9', 'Z2044804716', '(eltoprazine)1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazine', '1-(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)piperazine hydrochloride hydrochloride', '98206-09-8', 'Eltoprazine (hydrochloride)', 'Eltoprazine hydrochloride', '1-(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)piperazine hydrochloride', '1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine hydrochloride', 'Eltoprazine HCl', 'DU-28853', 'DU 28853 hydrochloride', '98206-09-8 (Eltoprazine HCl)', '5275JY4PKD', 'DTXSID2046090', '98226-24-5', '1-(2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)-PIPERAZINE HYDROCHLORIDE', 'DTXCID0026090', '1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride', 'CAS-98206-09-8', 'DU 28853', 'MP 15', 'MP-15', 'UNII-5275JY4PKD', 'SCHEMBL679616', 'CHEMBL3187065', 'BCP19314', 'Tox21_111742', 'HY-16687A', 'Piperazine, 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-, monohydrochloride', 'ELTOPRAZINE HYDROCHLORIDE [MI]', 'AKOS015900812', 'Tox21_111742_1', 'CS-3217', 'SB16768', 'NCGC00159533-02', 'DU-28893', 'TS-03460', 'Eltoprazine hydrochloride, >=98% (HPLC)', 'DB-013700', 'E98751', 'EN300-12578731', 'Q27260975', '1-(2,3-dihydro-1,4-benzodioxin-5-yl)-piperazinehydrochloride', '1-(2,3-dihydro-1,4-benzodioxin-8-yl)piperazine hydrochloride', '1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazine hydrochloride', 'PIPERAZINE, 1-(2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)-, HYDROCHLORIDE (1:1)', 'Eltoprazine', 'Eltoprazine (hydrochloride)', '98206-09-8']	220.121178	-0.4380299999999983	positive	mcebio	pluskal_mce_1D1_B14_id
NSTRIRCPWQHTIA-DTRKZRJBSA-N	NSTRIRCPWQHTIA	CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)NC(=O)CCCSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	Carbetocin	['Carbetocin', '37025-55-1', 'Pabal', 'Carbetocino', 'Carbetocinum', 'CHEBI:59204', 'LV-101', 'Carbetocinum [INN-Latin]', 'Carbetocino [INN-Spanish]', 'deamino-2-O-methyltyrosine-1-carbaoxytocin', '1-Butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin', '88TWF8015Y', '1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin', 'FE 992097', 'FE-992097', 'C45H69N11O12S', 'CARBETOCIN [MI]', 'CARBETOCIN [INN]', 'CARBETOCIN [USAN]', 'CARBETOCIN [MART.]', 'CARBETOCIN [WHO-DD]', 'SCHEMBL39224', 'Carbetocin [USAN:INN:BAN]', 'UNII-88TWF8015Y', 'CHEMBL3301668', 'GTPL11169', 'DTXSID90897527', '1-Carbaoxytocin, 1-butanoic acid-2-(O-methyl-L-tyrosine)-', '(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide', 'WHO 5014', 'EINECS 253-312-6', 'BDBM50044677', 'MFCD01076600', 'AKOS015994647', 'DB01282', 'HS-2007', 'NCGC00485451-02', 'HY-17573', 'NS00056256', 'A823503', 'Carbetocin 100 microg/mL in Acetonitrile:Methanol', 'Q5037853', '1-Buttersaeure-2-(3-(4-methoxyphenyl)-L-alanin)oxytocin', '1-Carboxytocin, 1-butanoic acid-2-(O-methyl-L-tyrosine)-', 'ethyl?2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate', '(2S)-2-{[(2S)-1-{[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide', '1-[6-(2-amino-2-oxo-ethyl)-9-(3-amino-3-oxo-propyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-12-sec-butyl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide; 2,2,2-t;Carbetocin', '1-{[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide', 'GLYCINAMIDE, N-(4-MERCAPTO-1-OXOBUTYL)-O-METHYL-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-, CYCLIC (1->5)-THIOETHER', 'O-METHYL-N-(4-SULFANYLBUTANOYL)-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-GLYCINAMIDE CYCLIC (1->5)-THIOETHER', '7-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide', '(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,1', 'Carbetocin', 'Carbetocin', '37025-55-1']	987.484788	-3.018020000000016	both	mcebio	pluskal_mce_1D1_B14_id
YRYQLVCTQFBRLD-UIOOFZCWSA-N	YRYQLVCTQFBRLD	C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N	C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N	2206736-04-9	['2206736-04-9', 'MRTX-1257', 'MRTX1257', '2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile', '2-((S)-1-Acryloyl-4-(7-(8-methylnaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile', 'CHEMBL4632935', '(2S)-1-(1-Oxo-2-propen-1-yl)-4-[5,6,7,8-tetrahydro-7-(8-methyl-1-naphthalenyl)-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]-2-piperazineacetonitrile', 'SCHEMBL19948108', 'C33H39N7O2', '2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(prop-2-enoyl)piperazin-2-yl]acetonitrile', 'BCP30448', 'EX-A3343', 'MRTX1257;MRTX 1257', 'BDBM50539762', 'NSC819558', 'AKOS040742176', 'NSC-819558', 'AC-36691', 'MS-30248', 'HY-114436', 'CS-0085392', 'P20699', '2-[(2S)-4-[7-(8-METHYL-1-NAPHTHYL)-2-[[(2S)-1-METHYLPYRROLIDIN-2-YL]METHOXY]-6,8-DIHYDRO-5H-PYRIDO[3,4-D]PYRIMIDIN-4-YL]-1-PROP-2-ENOYL-PIPERAZIN-2-YL]ACETONITRILE', '2206736-04-9', 'MRTX-1257', '2206736-04-9']	565.316523	2.2746200000000023	positive	mcebio	pluskal_mce_1D1_B14_id
IZFVCNUAPFSNCO-LBPRGKRZSA-N	IZFVCNUAPFSNCO	CC1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1	C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1	AWZ1066S	['AWZ1066S', '2239272-16-1', '2-[(3S)-3-methylmorpholin-4-yl]-N-[[2-(trifluoromethyl)pyridin-3-yl]methyl]pyrido[2,3-d]pyrimidin-4-amine', 'CID 135240137', 'awz-1066s', 'SCHEMBL20399083', 'IZFVCNUAPFSNCO-LBPRGKRZSA-N', 'BCP30567', 'EX-A2986', 'AWZ-1066S;AWZ 1066S', 'AKOS040732504', 'AC-35624', 'MS-26905', 'HY-114415', 'CS-0084989', 'AWZ1066S', 'AWZ1066S', '2239272-16-1']	404.157244	1.97674	both	mcebio	pluskal_mce_1D1_B14_id
CKTSBUTUHBMZGZ-SHYZEUOFSA-N	CKTSBUTUHBMZGZ	Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1	2'-deoxycytidine	"[""2'-deoxycytidine"", 'deoxycytidine', '951-77-9', ""CYTIDINE, 2'-DEOXY-"", 'Deoxyribose cytidine', 'Cytosine deoxyriboside', 'dCYD', '4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '207121-53-7', 'Desoxycytidin [German]', 'Cytosine, deoxyribonucleoside', 'Doxecitine', 'd-cytidine', ""1beta-2'-Deoxyribofuranosylcytosine, d-"", '1-(2-Deoxy-beta-D-ribofuranosyl)cytosine', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'DC', 'CHEBI:15698', '0W860991D6', 'MFCD00006547', 'Desoxycytidine', '56905-41-0', 'Deoxycytidine;Cytosine deoxyriboside;Deoxyribose cytidine', 'Desoxycytidin', '4-Amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-2(1H)-pyrimidinone', '2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', ""2'-deoxy-cytidine"", 'EINECS 213-454-1', 'BRN 0087567', 'deoxy-Cytidine', '2-Deoxycytidine', ""2' Deoxycytidine"", '2-deoxy-Cytidine', 'UNII-0W860991D6', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one', ""Cytidine, 2'-deoxy-, labeled with tritium"", 'DOXECITINE [INN]', 'DOXECITINE [USAN]', 'DEOXYCYTIDINE [INCI]', 'SCHEMBL23178', '4-25-00-03662 (Beilstein Handbook Reference)', ""2'-dC"", 'CHEMBL66115', 'DTXSID70883620', 'CKTSBUTUHBMZGZ-SHYZEUOFSA-N', '4-amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'HY-D0184', 'BDBM50367094', 'HG1097', ""2'-Deoxycytidine, >=99% (HPLC)"", 'AKOS015896791', 'AC-8210', 'AM83951', 'DB02594', '1-(2-Deoxy-b-D-ribofuranosyl)cytosine', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'NCGC00142493-01', 'AS-14313', 'BP-58643', '1-(2-deoxy-.beta.-d-ribofuranosyl)cytosine', 'CS-0010105', 'D3583', ""MT-1621 COMPONENT 2'-DEOXYCYTIDINE"", 'NS00120718', '1-(2-Deoxy-beta-delta-ribofuranosyl)cytosine', 'C00881', 'EN300-6477283', 'A845205', 'Q422504', '1-(2-deoxy-beta-D-erythro-pentofuranosyl)-Cytosine', 'J-700038', 'BRD-K91822704-001-01-9', '1-(2-deoxy-beta-delta-erythro-pentofuranosyl)-Cytosine', 'Z3072884208', '4-Amino-1-(2-deoxy-b-D-erythro-pentofuranosyl)-2(1H)-pyrimidinone', '4-amino-1-(2-deoxy-.beta.-d-erythro-pentofuranosyl)-2(1h)-pyrimidinone', '4-Amino-1-(2-deoxy-beta-delta-erythro-pentofuranosyl)-2(1H)-pyrimidinone', ""2'-Deoxycytidine hydrochloride"", '3992-42-5', 'Deoxycytidine hydrochloride', ""Cytidine, 2'-deoxy-, monohydrochloride"", ""2'-Deoxycytidine (hydrochloride)"", ""2'-Deoxycytidine HCl"", ""2'-deoxycytidine monohydrochloride"", '25203-63-8', 'X8FX60E66D', 'Cytosine deoxyriboside hydrochloride', 'MFCD00012840', 'NSC 83251', ""Cytidine, 2'-deoxy-, hydrochloride (1:)"", '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride', '4-amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one hydrochloride', ""2'-Deoxycytidine monohydrochloride;Deoxycytidine hydrochloride;NSC 83251"", '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one hydrochloride', 'SMR000718803', 'dC.HCl', 'UNII-X8FX60E66D', '2-Deoxycytidine Hydrochloride', 'NSC-83251', 'EINECS 223-639-9', 'EINECS 246-732-6', ""Cytidine, 2'-deoxy-, hydrochloride (1:1)"", ""2'-Deoxycytidinehydrochloride"", ""2'-Deoycytidine hydrochloride"", 'MLS001306453', 'MLS001332443', 'MLS001332444', 'SCHEMBL552284', 'CHEMBL1356971', 'DTXSID2074956', 'LTKCXZGFJFAPLY-OERIEOFYSA-N', 'AKOS015843820', 'AKOS015961323', 'AS-63599', 'HY-17564', 'PD012290', 'D0048', 'A824806', 'J-700039', 'Q27293693', '1-(2-Deoxy-beta-D-ribofuranosyl)cytosine hydrochloride', '2 inverted exclamation marka-Deoxycytidine hydrochloride', ""2'-Deoxycytidine hydrochloride, analytical standard, >=99%"", '1-(2-DEOXY-.BETA.-D-RIBOFURANOSYL)CYTOSINE HYDROCHLORIDE', ""2'-Deoxycytidine hydrochloride, suitable for cell culture, BioReagent"", '1-(2-Deoxy-beta-D-ribofuranosyl)cytosine hydrochloride, Cytosine deoxyriboside hydrochloride', ""2'-Deoxycytidine monohydrate"", 'DCZ', ""2\\'-Deoxycytidine hydrochloride"", ""2'-Deoxycytidine monohydrochloride; Deoxycytidine hydrochloride; NSC 83251"", ""2'-deoxycytidine"", ""2'-Deoxycytidine (hydrochloride)"", '3992-42-5']"	227.090606	-1.0145200000000003	both	mcebio	pluskal_mce_1D1_B14_id
XKQLNDPUQSZBJW-QGHHPUGFSA-N	XKQLNDPUQSZBJW	COC(C)C(OC)c1c(NC(=O)Nc2cc(Cl)c(-n3nccn3)nc2)cnc2cc(Cl)nn12	CO[C@H](c1c(NC(=O)Nc2cc(Cl)c(-n3nccn3)nc2)cnc2cc(Cl)nn12)[C@@H](C)OC	MLT-748	['MLT-748', '1832578-30-9', '1-[2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]urea', 'SCHEMBL18787707', 'MLT 748', 'US9815842, Example 98', 'BDBM355974', 'EX-A3344', 'MLT-748?', 's8898', 'AKOS040742164', 'AT22870', '1-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-(2-chloro-7-((1R,2R)-1,2-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl)urea', 'AC-31544', 'BM168513', 'MS-29144', 'HY-115466', 'CS-0087009', '1-(5-chloro-6-(2H- 1,2,3-triazol-2- yl)pyridin-3-yl)-3-(2- chloro-7-((1R,2R)- 1,2- dimethoxypropyl)py- razolo[1,5- a]pyrimidin-6-yl)urea', 'MLT-748', 'MLT-748', '1832578-30-9']	491.098791	2.15805	both	mcebio	pluskal_mce_1D1_B14_id
QGZYDVAGYRLSKP-UHFFFAOYSA-N	QGZYDVAGYRLSKP	O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO	O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO	1316214-52-4	['1316214-52-4', 'Ricolinostat', 'ACY-1215', 'Rocilinostat', '2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide', 'Rocilinostat (ACY-1215)', 'ACY-63', 'Ricolinostat (ACY-1215)', 'WKT909C62B', '2-(Diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]-5-pyrimidinecarboxamide', '7-{[2-(DIPHENYLAMINO)PYRIMIDIN-5-YL]FORMAMIDO}-N-HYDROXYHEPTANAMIDE', 'N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide', 'MFCD22666356', '2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, 2-(diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)-', '5-Pyrimidinecarboxamide, 2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]-', 'Ricolinostat [USAN]', 'ACY1215', 'Ricolinostat [USAN:INN]', 'UNII-WKT909C62B', 'Ricolinostat (USAN/INN)', 'RICOLINOSTAT [INN]', 'MLS006011181', 'RICOLINOSTAT [WHO-DD]', 'SCHEMBL574580', 'GTPL7010', 'CHEMBL2364628', 'CHEBI:95073', 'DTXSID40157148', 'EX-A139', 'HMS3426C09', 'HMS3653F17', 'HMS3886L21', 'ACY 1215', 'AMY38185', 'BCP06028', 'BDBM50439674', 'NSC767952', 's8001', 'AKOS024259260', 'CCG-269054', 'CS-0965', 'DB12376', 'NSC-767952', 'SB17054', 'NCGC00345802-01', 'NCGC00345802-05', 'AC-30258', 'AS-73344', 'BA164806', 'HY-16026', 'SMR004702950', 'SY096614', 'NS00073045', 'SW219836-1', 'D10661', 'J-690127', 'Q27088553', 'AH4', 'US8609678, 2-(diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [26]', 'ACY-1215; Rocilinostat', '1316214-52-4', 'Ricolinostat', '1316214-52-4']	433.21139	2.9355600000000006	both	mcebio	pluskal_mce_1D1_B14_id
RFZQYGBLRIKROZ-PCLIKHOPSA-N	RFZQYGBLRIKROZ	Cc1cc(C=NNc2nc3cc(-c4ccncc4)nn3c(N3CCOCC3)c2)ccc1	Cc1cc(/C=N/Nc2nc3cc(-c4ccncc4)nn3c(N3CCOCC3)c2)ccc1	APY0201	['APY0201', '1232221-74-7', 'CHEMBL4303292', 'N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine', '(E)-4-(5-(2-(3-methylbenzylidene)hydrazinyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)morpholine', '4-(5-(2-(3-Methylbenzylidene)hydrazinyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)morpholine', '4-{5-[(E)-2-[(3-methylphenyl)methylidene]hydrazin-1-yl]-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl}morpholine', 'SCHEMBL13571509', '4-{5-[(2E)-2-[(3-methylphenyl)methylidene]hydrazin-1-yl]-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl}morpholine', 'EX-A3109', 'BDBM50590929', 'AKOS027254144', 'NCGC00408807-01', 'AS-77127', 'BA177440', 'HY-15982', 'A909771', '4-(5-{2-[(3-methylphenyl)methylidene]hydrazin-1-yl}-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)morpholine', 'APY0201', 'APY0201', '1232221-74-7']	413.196408	1.91745	both	mcebio	pluskal_mce_1D1_B14_id
AXTAPYRUEKNRBA-JTQLQIEISA-N	AXTAPYRUEKNRBA	Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)NC(CN)Cc2cc(F)c(F)cc2)c1	Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1	Uprosertib	['Uprosertib', '1047634-65-0', 'GSK2141795', 'GSK795', 'GSK2141795C', 'GSK-2141795', 'ZXM835LQ5E', 'Akt inhibitor gsk2141795', 'Akt inhibitor gsk-2141795', 'Uprosertib (GSK2141795)', 'GSK-2141795C', 'N-((S)-1-Amino-3-(3,4-difluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)furan-2-carboxamide', '(S)-N-(1-Amino-3-(3,4-difluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)furan-2-carboxamide', '2-Furancarboxamide, N-((1S)-2-amino-1-((3,4-difluorophenyl)methyl)ethyl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-', 'N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)furan-2-carboxamide', 'Uprosertib [USAN:INN]', 'UNII-ZXM835LQ5E', 'N-((1S)-1-(Aminomethyl)-2-(3,4-difluorophenyl)ethyl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)furan-2-carboxamide', 'N-[(1S)-1-(Aminomethyl)-2-(3,4-difluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)furan-2-carboxamide', 'Uprosertib [USAN]', 'UPROSERTIB [INN]', 'Uprosertib (USAN/INN)', 'UPROSERTIB [WHO-DD]', 'SCHEMBL168584', 'Uprosertib, GSK2141795', 'GTPL7902', 'CHEMBL3137336', 'AXTAPYRUEKNRBA-JTQLQIEISA-N', '2-Furancarboxamide, N-[(1S)-2-amino-1-[(3,4-difluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-;2-Furancarboxamide, N-[(1S)-2-amino-1-[(3,4-difluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-', 'BCP28204', 'EX-A1593', 'BDBM50170284', 'MFCD28144686', 'NSC778368', 'NSC800960', 's7492', 'AKOS027323909', 'CCG-268992', 'DB11969', 'NSC-778368', 'NSC-800960', 'NCGC00390653-01', 'AC-30940', 'HY-15965', 'NS00072545', 'D10674', 'F20800', 'Q27089099', 'GSK-2141795; GSK2141795; GSK 2141795; GSK795; GSK-795; GSK 795.', 'N-{(1S)-2-amino-1-[(3,4-difluorophenyl)methyl]ethyl}-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-furancarboxamide', 'Uprosertib', 'Uprosertib', '1047634-65-0']	428.061838	3.0754600000000014	both	mcebio	pluskal_mce_1D1_B15_id
HUNAOTXNHVALTN-UHFFFAOYSA-N	HUNAOTXNHVALTN	CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1	CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1	VER-49009	['VER-49009', '558640-51-0', '5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE', '940289-57-6', '3-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-(4-methoxyphenyl)-1h-pyrazole-5-carboxamide', 'CCT0129397', 'CHEMBL365617', 'CHEBI:47273', 'N-Ethyl-3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide', '3owb', 'VER 49009', 'Kinome_3578', 'SCHEMBL2684425', 'SCHEMBL21067994', 'BDBM15372', 'DTXSID80678600', 'HMS3653L05', 'EX-A2525', 'VER49009', 's7458', 'AKOS026750402', 'CCG-268494', 'CCT 129397', 'DB07495', 'SB19444', '1H-Pyrazole-3-carboxamide, 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-', 'AC-33006', 'AC-36114', 'HY-15986', 'MS-26421', 'NS00069900', 'SW220092-1', 'F85018', 'A913755', 'Q27096715', '5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide', '5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide', '5-(3-Chloro-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-N-ethyl-4-(4-methoxyphenyl)-2,5-dihydro-1H-pyrazole-3-carboxamide', 'DB-129145', 'VER-49009', 'VER-49009', '558640-51-0']	387.098584	1.3646199999999995	both	mcebio	pluskal_mce_1D1_B15_id
UUPPIQKPNBIUKY-UHFFFAOYSA-N	UUPPIQKPNBIUKY	CN1CCN(c2cc(N3CCCCC3)c(NC(=O)c3ccc(C#N)o3)cc2)CC1	CN1CCN(c2cc(N3CCCCC3)c(NC(=O)c3ccc(C#N)o3)cc2)CC1	c-Fms-IN-1	['c-Fms-IN-1', '885703-64-0', '5-Cyano-N-[4-(4-Methylpiperazin-1-Yl)-2-Piperidin-1-Ylphenyl]furan-2-Carboxamide', 'CHEMBL398509', '5-cyano-N-(4-(4-methylpiperazin-1-yl)-2-(piperidin-1-yl)phenyl)furan-2-carboxamide', 'SCHEMBL13405631', 'UUPPIQKPNBIUKY-UHFFFAOYSA-N', 'BDBM50233715', 'AKOS037652124', 'HY-18791', 'CS-0014468', 'Q27462097', '5-Cyano-furan-2-carboxylic acid [4-(4-methyl-piperazin-1-yl)-2-piperidin-1-yl-phenyl]-amide', 'KRL', 'c-Fms-IN-1', 'c-Fms-IN-1', '885703-64-0']	393.216475	1.894429999999999	positive	mcebio	pluskal_mce_1D1_B15_id
XGALLCVXEZPNRQ-UHFFFAOYSA-N	XGALLCVXEZPNRQ	COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	Gefitinib	"['Gefitinib', '184475-35-2', 'Iressa', 'ZD1839', 'Irressat', 'N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine', 'gefitinib (zd1839)', 'ZD 1839', 'ZD-1839', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine', 'gefitinibum', 'CCRIS 9011', 'UNII-S65743JHBS', 'Gefitinib (GMP)', 'NSC-759856', 'N-(3-Chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine', 'S65743JHBS', 'DTXSID8041034', 'CHEBI:49668', ""4-(3'-Chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline"", 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine', 'MFCD04307832', 'CHEMBL939', 'DTXCID6021034', 'NSC715055', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine', 'NSC 759856', 'Gefitinib [USAN]', 'NCGC00159455-02', 'GEFITINIB (MART.)', 'GEFITINIB [MART.]', 'N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine', '3-Chloro-4-Fluoro-N-[(4z)-7-Methoxy-6-(3-Morpholin-4-Ylpropoxy)quinazolin-4(1h)-Ylidene]aniline', 'C22H24ClFN4O3', 'GEFITINIB (EP MONOGRAPH)', 'GEFITINIB [EP MONOGRAPH]', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-', 'Iressa(TM)', 'IRE', 'Iressa (TN)', 'CAS-184475-35-2', 'SR-00000000262', 'Gefitinib (JAN/USAN/INN)', 'Gefitinib [USAN:INN:BAN]', 'Gefitini; Iressa', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine', 'gefitinib (iressa)', 'Iressa (AstraZeneca)', 'nchembio866-comp14', 'Kinome_3321', 'Kinome_3322', 'GEFITINIB [INN]', 'GEFITINIB [JAN]', 'GEFITINIB [MI]', 'GEFITINIB [VANDF]', 'GEFITINIB [WHO-DD]', 'SCHEMBL7866', 'Gefitinib,ZD-1839,Iressa', 'GEFITINIB [EMA EPAR]', 'KBioSS_002241', 'MLS003899193', 'CU-00000000396-1', 'BDBM5447', 'cid_123631', 'GTPL4941', 'GEFITINIB [ORANGE BOOK]', 'Gefitinib, >=98% (HPLC)', 'L01XE02', 'BCPP000221', 'HMS2089B19', 'HMS3244M21', 'HMS3244M22', 'HMS3244N21', 'HMS3295A21', 'HMS3413H08', 'HMS3654A07', 'HMS3677H08', 'HMS3714A05', 'HMS3748E17', 'Pharmakon1600-01502274', 'BCP01365', 'Tox21_111683', 'HY-50895G', 'NSC759856', 'NSC800105', 's1025', 'AKOS000280752', 'Tox21_111683_1', 'AB20814', 'AC-1556', 'BCP9000718', 'CCG-220642', 'CS-0124', 'DB00317', 'KS-1204', 'NSC-715055', 'NSC-800105', '4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-(3-morpholinopropoxy)quinazoline', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-4-morpholin)propoxy)-', '6-(3-morpholinopropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine', 'NCGC00159455-03', 'NCGC00159455-04', 'NCGC00159455-05', 'NCGC00159455-06', 'NCGC00159455-08', 'NCGC00159455-09', 'NCGC00159455-14', 'BCB03_000781', 'BG164498', 'HY-50895', 'SMR002204119', 'SY002154', 'AM20090619', 'CS-0622782', 'FT-0602325', 'G0546', 'NS00006312', 'SW199108-4', 'D01977', 'EN300-123024', 'G-4408', 'K00240', 'AB01273954-01', 'AB01273954-02', 'AB01273954-03', 'AB01273954_04', 'A812870', 'Q417824', 'Q-201149', 'SR-00000000262-2', 'SR-00000000262-3', 'Gefitinib, EuropePharmacopoeia (EP) Reference Standard', 'Z1546610485', ""4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)-quinazoline"", 'Gefitinib for system suitability, EuropePharmacopoeia (EP) Reference Standard', '(3-CHLORO-4-FLUORO-PHENYL)-[7-METHOXY-6-(3-MORPHOLIN-4-YL-PROPOXY)-QUINAZOLIN-4-YL]-AMINE', 'Gefitinib - Iressa', 'STK621310', 'EC-000.2409', 'Gefitinib', 'Gefitinib', '184475-35-2']"	446.152097	2.1611400000000005	negative	mcebio	pluskal_mce_1D1_B15_id
ZZUFCTLCJUWOSV-UHFFFAOYSA-N	ZZUFCTLCJUWOSV	NS(=O)(=O)c1c(Cl)cc(NCc2ccco2)c(C(=O)O)c1	NS(=O)(=O)c1c(Cl)cc(NCc2ccco2)c(C(=O)O)c1	furosemide	"['furosemide', '54-31-9', 'Frusemide', 'Lasix', 'Furanthril', 'Furosemid', 'Errolon', 'Fusid', 'Aisemide', 'Beronald', 'Desdemin', 'Frusemin', 'Fuluvamide', 'Furanthryl', 'Furantril', 'Fursemide', 'Lowpstron', 'Macasirool', 'Prefemin', 'Rosemide', 'Trofurit', 'Fulsix', 'Furesis', 'Katlex', 'Lasilix', 'Radonna', 'Seguril', 'Transit', 'Lasex', 'Salix', 'Urex', 'Marsemide', 'Eutensin', 'Frusetic', 'Fursemid', 'Logirene', 'Oedemex', 'Promedes', 'Frusid', 'Lazix', 'Mirfat', 'Frusemid', 'Frusenex', 'Furanturil', 'Furosedon', 'Profemin', 'Urosemide', 'Aluzine', 'Diural', 'Dryptal', 'Impugan', 'Nicorol', 'Rusyde', 'Uremide', 'Uresix', 'Yidoli', 'Disal', 'Laxur', 'Urian', 'Apo-Frusemide', 'Hydro-rapid', 'Anfuramaide', 'Arasemide', 'Bioretic', 'Disemide', 'Diurapid', 'Diurolasa', 'Diusemide', 'Durafurid', 'Fluidrol', 'Frusedan', 'Fuluvamine', 'Furobeta', 'Furodiurol', 'Furodrix', 'Furorese', 'Furosemidum', 'Furosemix', 'Furoside', 'Furosifar', 'Furovite', 'Fursemida', 'Hissuflux', 'Hydroled', 'Jenafusid', 'Lasiletten', 'Lowpston', 'Moilarorin', 'Novosemide', 'Protargen', 'Radisemide', 'Selectofur', 'Sigasalur', 'Spirofur', 'Synephron', 'Zafimida', '4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid', 'Aldalix', 'Aquarid', 'Aquasin', 'Cetasix', 'Dirine', 'Discoid', 'Diurin', 'Diusil', 'Diuzol', 'Dranex', 'Edemid', 'Edenol', 'Endural', 'Farsix', 'Franyl', 'Frumex', 'Frumide', 'Frusema', 'Furetic', 'Furfan', 'Furmid', 'Furocot', 'Furomen', 'Furomex', 'Furosan', 'Furose', 'Furosix', 'Furoter', 'Fursol', 'Hydrex', 'Kofuzon', 'Kolkin', 'Kutrix', 'Lasemid', 'Liside', 'Luscek', 'Nelsix', 'Odemase', 'Odemex', 'Promide', 'Puresis', 'Radouna', 'Salinex', 'Salurex', 'Salurid', 'Uridon', 'Uritol', 'Aldic', 'Depix', 'Desal', 'Eliur', 'Fluss', 'Furex', 'Furix', 'Golan', 'Hydro', 'Nadis', 'Retep', 'Rosis', 'Vesix', 'Mita', 'Apo-Furosemide', 'Furo-puren', 'Lasix Retard', 'less Diur', 'Neo-renal', 'Furo-Basan', 'Furosemidu', 'Urex-M', 'Nephron', 'Furomide M.D.', 'Furosemida', '4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid', 'LB 502', '5-(Aminosulfonyl)-4-chloro-2-[(2-furylmethyl)amino]benzoic acid', '2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid', 'LB-502', '4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid', 'NCI-C55936', 'Lasix (TN)', 'Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]-', 'Diumide-K', '4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid', '4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid', 'Chlor-N-(2-furylmethyl)-5-sulfamylanthranilsaeure', 'Anthranilic acid, 4-chloro-N-furfuryl-5-sulfamoyl-', 'CHEMBL35', '4-Chloro-2-((furan-2-ylmethyl)amino)-5-sulfamoylbenzoic acid', 'NSC-269420', '5-(Aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoic acid', 'Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)-', '7LXU5N7ZO5', 'DTXSID6020648', 'CHEBI:47426', 'Furosemidu [Polish]', '5-(Aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)benzoic acid', 'MFCD00010549', 'CAS-54-31-9', 'Furosemidum [INN-Latin]', 'Furosemida [INN-Spanish]', 'NCGC00016241-06', 'Sal diureticum', 'Furosemide ""mita""', 'FUN', 'DTXCID80648', 'Furosemide mita', 'Furosemide oral', '4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid', '5-(Aminosulfonyl)-4-chloro-2-([2-furanylmethyl]amino)benzoic acid', '5-(aminosulfonyl)-4-chloro-2-[(furan-2-ylmethyl)amino]benzoic acid', 'SMR000058202', 'CCRIS 1951', ""furosemide ''mita''"", 'HSDB 3086', 'SR-01000765380', 'EINECS 200-203-6', 'Hoe-058A', 'UNII-7LXU5N7ZO5', 'NSC 269420', 'BRN 0840915', 'Neosemid', 'Zafurida', 'Chlor-N-(2-furylmethyl)-5-sulfamylanthranilsaeure [German]', '5-(AMINOSULFONYL)-4-CHLORO-2-((2-FURYLMETHYL)AMINO)BENZOIC ACID', 'Furosemide, 4', 'Urex M', 'furosemide (lasix)', 'Prestwick_752', 'Frumil (Salt/Mix)', 'FUROSCIX', 'Furosemide [USAN:USP:INN:BAN:JAN]', 'Spectrum_001100', '1z9y', 'FUROSEMIDE [MI]', 'FUROSEMIDE [INN]', 'FUROSEMIDE [JAN]', 'Prestwick0_000341', 'Prestwick1_000341', 'Prestwick2_000341', 'Prestwick3_000341', 'Spectrum2_001005', 'Spectrum3_000437', 'Spectrum4_000560', 'Spectrum5_000744', 'FUROSEMIDE [HSDB]', 'FUROSEMIDE [IARC]', 'FUROSEMIDE [USAN]', 'F0182', 'FUROSEMIDE [VANDF]', 'UPCMLD-DP022', 'FUROSEMIDE [MART.]', 'SCHEMBL9811', 'FUROSEMIDE [USP-RS]', 'FUROSEMIDE [WHO-DD]', 'FUROSEMIDE [WHO-IP]', 'Oprea1_667724', 'BSPBio_000401', 'BSPBio_002054', 'KBioGR_001259', 'KBioSS_001580', '5-18-09-00555 (Beilstein Handbook Reference)', 'MLS001066374', 'MLS001306403', 'MLS002548896', 'BIDD:GT0139', 'DivK1c_000575', 'SPECTRUM1500310', 'SPBio_001129', 'SPBio_002322', 'BPBio1_000443', 'Furosemide (JP17/USP/INN)', 'GTPL4839', 'FUROSEMIDE [GREEN BOOK]', 'FUROSEMIDE [ORANGE BOOK]', 'UPCMLD-DP022:001', 'BDBM25902', 'HMS501M17', 'KBio1_000575', 'KBio2_001580', 'KBio2_004148', 'KBio2_006716', 'KBio3_001274', '4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid', '4-chloro-2-[(2-furylmethyl)amino]-5-sulfamoylbenzoic acid', 'FUROSEMIDE [EP MONOGRAPH]', 'NINDS_000575', 'FUROSEMIDE [USP MONOGRAPH]', 'HMS1569E03', 'HMS1920B03', 'HMS2090K06', 'HMS2091H05', 'HMS2096E03', 'HMS2233H03', 'HMS3259M03', 'HMS3370J22', 'HMS3655E09', 'HMS3713E03', 'HMS3874G03', 'Pharmakon1600-01500310', 'Furosemide 1.0 mg/ml in Methanol', 'FUROSEMIDUM [WHO-IP LATIN]', 'HY-B0135', 'Tox21_110322', 'Tox21_202213', 'Tox21_302971', '4-CHLORO-N-FURFURYL-5-SULFAMOYLANTHRANILIC ACID pound>>Furosemide', 'CCG-40223', 'NSC269420', 'NSC757039', 'WLN: T5OJ B1MR CG FVQ DSZW', 'AKOS000266625', 'Tox21_110322_1', 'BCP9000708', 'CS-1915', 'DB00695', 'KS-1226', 'NC00453', 'NSC-757039', 'IDI1_000575', 'SMP1_000129', 'NCGC00016241-01', 'NCGC00016241-02', 'NCGC00016241-03', 'NCGC00016241-04', 'NCGC00016241-05', 'NCGC00016241-07', 'NCGC00016241-08', 'NCGC00016241-10', 'NCGC00016241-11', 'NCGC00090893-01', 'NCGC00090893-02', 'NCGC00090893-03', 'NCGC00090893-05', 'NCGC00090893-06', 'NCGC00256523-01', 'NCGC00259762-01', 'AC-11067', 'BF166384', 'BP-13261', 'SBI-0051389.P003', 'AB00052001', 'NS00008630', 'SW196894-3', 'C07017', 'D00331', 'D87719', 'EN300-126738', 'AB00052001-10', 'AB00052001-11', 'AB00052001_12', 'AB00052001_13', 'A830094', 'Q388801', 'SR-01000765380-2', 'SR-01000765380-3', 'SR-01000765380-7', 'BRD-K78010432-001-05-8', 'BRD-K78010432-001-10-8', 'Z275128584', '4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid', 'Furosemide, British Pharmacopoeia (BP) Reference Standard', 'Furosemide, European Pharmacopoeia (EP) Reference Standard', '4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid', 'Furosemide, United States Pharmacopeia (USP) Reference Standard', '4-CHLORO-N-FURFURYL-5-SULFAMOYLANTHRANILIC ACID Furosemide', '5-(Aminosulfamyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoic acid', '5-(Aminosulfonyl)-4-chloro-2-[(2-furylmethyl)amino]benzoic acid #', 'Furosemide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Furosemide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'ALBB-019200', 'BBL027780', 'STK177334', 'DB-052536', 'furosemide', 'Furosemide', '54-31-9']"	330.00772	1.2926600000000006	negative	mcebio	pluskal_mce_1D1_B15_id
INQUULPXCZAKMS-XKZIYDEJSA-N	INQUULPXCZAKMS	COc1cc2c(cc1)[nH]cc2C=C1C(=O)Nc2c1cc(NC(=O)CCN1CCCCC1)cc2	COc1cc2c(cc1)[nH]cc2/C=C1\C(=O)Nc2c1cc(NC(=O)CCN1CCCCC1)cc2	DEL-22379	['DEL-22379', '181223-80-3', 'CHEMBL5180742', '(Z)-N-(3-((5-methoxy-1H-indol-3-yl)methylene)-2-oxoindolin-5-yl)-3-(piperidin-1-yl)propanamide', 'N-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide', '181222-54-8', 'DEL22379', 'CHEBI:90905', 'AMY16577', 'EX-A1739', 'BDBM50601919', 'AKOS027470285', 'CCG-269173', 'CS-5355', 'CID 11224574', 'HY-18932', 'Q21044462', 'N-[2,3-Dihydro-3-[(5-methoxy-1H-indol-3-yl)methylene]-2-oxo-1H-indol-5-yl]-1-piperidinepropanamide', 'N-{(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylene]-2-oxo-2,3-dihydro-1H-indol-5-yl}-3-(piperidin-1-yl)propanamide', 'N-{(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylene]-2-oxo-2,3-dihydro-1H-indol-5-yl}-3-(piperidin-1-yl)propionamide', 'DEL-22379', 'DEL-22379', '181223-80-3']	444.216141	2.7222300000000006	both	mcebio	pluskal_mce_1D1_B15_id
XSHQBIXMLULFEV-UHFFFAOYSA-N	XSHQBIXMLULFEV	CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21	CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21	221243-82-9	"['221243-82-9', '1-NAPHTHYL PP1', '1-NA-PP1', '1-(tert-Butyl)-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', ""4-Amino-1-tert-butyl-3-(1'-naphthyl)pyrazolo[3,4-d]pyrimidine"", '1-tert-butyl-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-4-amine', '1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'C19H19N5', '1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'CHEMBL264406', '1-NA-PP 1', 'CHEBI:52310', '1-tert-butyl-3-naphthalen-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '4gkh', '0J9', '1-naphthyl-PP1', 'K00047', 'SCHEMBL173288', '1-Naphthyl PP1(1-NA-PP1)', 'DTXSID00274446', 'EX-A867', 'XSHQBIXMLULFEV-UHFFFAOYSA-N', 'HMS3266C18', 'HMS3413H14', 'HMS3677H14', 'PP1-AG1872', 'AMY14229', 'BCP09108', '1-tert-butyl-3-naphthalen-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine', 'BDBM50229961', 'HB0066', 'MFCD03425471', 's2642', 'AKOS024457409', 'CS-1804', 'MB02817', 'NCGC00262627-06', 'AS-56537', 'HY-13941', 'PD012665', 'FT-0661645', 'F17431', 'A878695', 'W-201916', 'BRD-K29542628-001-01-3', 'Q27123369', 'Z2216885141', '1-t-butyl-3-naphthalen-1-yl-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine', ""4-Amino-1-tert-butyl-3-(1''-naphthyl)pyrazolo[3,4-d]pyrimidine"", '4-Amino-1-tert-butyl-3-(1?-naphthyl)pyrazolo[3,4-d]pyrimidine', '1-(tert-butyl)-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine (4)', '1H-pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(1-naphthalenyl)- (9CI)', '4-Amino-1-tert-butyl-3-(1 inverted exclamation mark -naphthyl)pyrazolo[3,4-d]pyrimidine', '9-naphthalen-1-yl-7-tert-butyl-3,5,7,8-tetrazabicyclo[4.3.0]nona-1,3,5,8-tetraen-2-amine', 'NA-PP1', 'A13232', '956025-47-1', '1-Naphthyl PP1 (hydrochloride)', '1-Naphthyl PP1 hydrochloride', '1-NA-PP 1 hydrochloride', '1-tert-butyl-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride', '1-tert-Butyl-3-(naphthalen-1-yl)-1H-pyrazolo-[3,4-d]pyrimidin-4-amine hydrochloride', '1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine hydrochloride', '1-tert-Butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine HCl', 'SCHEMBL7037036', 'HY-13941B', 'MFCD28142637', 'AB92387', 'CS-5384', '1-(tert-Butyl)-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine hydrochloride', 'AC-37080', 'F50586', 'A920391', '1-tert-butyl-3-naphthalen-1-yl-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine-hcl', '221243-82-9', '1-Naphthyl PP1 (hydrochloride)', '956025-47-1']"	317.164046	2.36623	positive	mcebio	pluskal_mce_1D1_B15_id
QLUYMIVVAYRECT-OCCSQVGLSA-N	QLUYMIVVAYRECT	CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C1CO	CN1CC[C@@H](c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)[C@@H]1CO	riviciclib	['riviciclib', '647019-54-3', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one', 'CHEMBL3969723', '920113-02-6', 'P276-00', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-, rel-', 'P-276-00', 'SCHEMBL665749', 'GTPL7934', 'QLUYMIVVAYRECT-OCCSQVGLSA-N', 'BDBM50193086', 'HY-16559A', 'NSC800813', 'AKOS040736676', 'NSC-800813', 'CS-0011013', 'P16835', 'A903151', 'Q27088556', '(+)-trans-2-(2-chloro-phenyl)-5,7-dihydroxy-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one', '(+)-trans-2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxy methyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one', '(+)-trans-2-(2-Chlorophenyl)-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-5,7-dihydroxy-chromen-4-one', '(+/-)-trans-2-(2-chloro-phenyl)-5,7-dihydroxy-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one', '2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one,2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-,rel-', '920113-03-7', 'Riviciclib hydrochloride', 'Riviciclib HCl', 'DRP53ZDY6H', '2-(2-Chlorophenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4H-chromen-4-one hydrochloride', 'P-27600', 'P 276-00', 'P276', '920113-03-7 (HCl)', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl)-, hydrochloride (1:1)', 'UNII-DRP53ZDY6H', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-chromen-4-one hydrochloride', 'SCHEMBL663220', 'CHEMBL3991935', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride', 'EX-A2121', 'VLB11303', 'P276-00; Riviciclib hydrochloride', 's8058', 'CCG-269105', 'AC-31556', 'AS-78319', 'HY-16559', 'CS-0006648', 'SW219310-1', 'D72431', 'A903150', 'Q27276566', '(+)-trans-2-(2-Chloro-phenyl)-5,7-dihydroxy-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one hydrochloride', '(+)-trans-2-(2-Chlorophenyl)-5,7-dihydroxy-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one hydrochloride', 'P-27600;2-(2-chlorophenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4H-chromen-4-one hydrochloride;P276-00', 'riviciclib', 'Riviciclib hydrochloride', '920113-03-7']	401.103	2.4165200000000016	both	mcebio	pluskal_mce_1D1_B15_id
DPHUWDIXHNQOSY-UHFFFAOYSA-N	DPHUWDIXHNQOSY	CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O	CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O	Napabucasin	['Napabucasin', '83280-65-3', '2-Acetylfuro-1,4-naphthoquinone', '2-acetylnaphtho[2,3-b]furan-4,9-dione', 'BBI608', 'BBI-608', '2-acetylbenzo[f][1]benzofuran-4,9-dione', 'Napabucasin (BBI608)', '2-Acetyl-4H,9H-naphtho[2,3-b]furan-4,9-dione', '2-Acetylfuranonaphthoquinone', 'Z1HHM49K7O', 'BBI 608', '2-Acetylnaphtho(2,3-b)furan-4,9-dione', 'Napabucasin [USAN:INN]', 'UNII-Z1HHM49K7O', 'FNQ', 'Napabucasin; BBI608', 'NAPABUCASIN [INN]', 'NAPABUCASIN [JAN]', 'NAPABUCASIN [USAN]', 'NAPABUCASIN [WHO-DD]', 'CHEMBL64130', 'Napabucasin (JAN/USAN/INN)', 'SCHEMBL1883845', 'GTPL11358', 'DPHUWDIXHNQOSY-UHFFFAOYSA-N', 'AMY27812', 'BCP07628', 'EX-A1314', 'BDBM50366597', 'MFCD28155270', 'NSC788900', 'NSC816092', 's7977', 'AKOS027470201', 'CCG-266871', 'CS-1747', 'DB12155', 'NSC-788900', 'NSC-816092', '2-acetyl naphtho2,3-bfuran-4,9-dione', 'AC-32935', 'AS-60519', 'HY-13919', '2-Acetyl-naphtho[2,3-b]furan-4,9-dione', 'Cancer cell stemness inhibitor (Napabucasin)', 'NS00070834', 'D10717', 'EN300-207428', 'F17379', 'NAPHTHO(2,3-B)FURAN-4,9-DIONE, 2-ACETYL-', 'Q27294876', 'Z2027914355', 'A13474', 'Napabucasin', 'Napabucasin', '83280-65-3']	240.042259	1.98405	missing	mcebio	pluskal_mce_1D1_B15_id
DUBCCGAQYVUYEU-ZUGPOPFOSA-N	DUBCCGAQYVUYEU	O=C(O)C1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	quercetin 3-O-glucuronide	"['quercetin 3-O-glucuronide', 'Miquelianin', 'Quercituron', 'Querciturone', '22688-79-5', 'QUERCETIN GLUCURONIDE', 'Mikwelianin', 'QUERCETIN-3-O-GLUCURONIDE', 'Quercetin-3-glucosiduronic acid', 'quercetin-3-O-beta-D-glucuronopyranoside', 'Quercetin 3-glucuronide', 'UNII-RY36PD0CQ2', 'CHEBI:66395', 'Quercetin-3-O-beta-D-glucuronide', 'quercetin-3-O-glucoronoside', 'RY36PD0CQ2', 'CHEMBL520546', 'quercetin 3-O-beta-D-glucuronide', 'HMDB29212', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid', 'beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl', '(2S,3S,4S,5R,6S)-6-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', 'Quercetin 3-O-|A-D-glucuronide', 'MFCD09752939', 'quercetin 3-O-beta-glucopyranoside', ""3,3',4',5,7-Pentahydroxyflavone 3-glucuronide"", '(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', 'SCHEMBL578422', 'MEGxp0_000321', 'QUERCETIN beta-GLUCURONIDE', 'Quercetein-3-O-beta-glucuronide', 'ACon1_000029', 'DTXSID70945358', 'cid_12004528', 'QUERCETIN 3-beta-GLUCURONIDE', '(2S,3S,4S,5R)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid', 'QUERCETIN .BETA.-GLUCURONIDE', 'BDBM50242280', 'Quercetin 3-O-.beta.-D-glucuronide', 'QUERCETIN-3-beta-D-GLUCURONIDE', 'AKOS032946010', 'CS-6851', 'QUERCETIN 3-.BETA.-GLUCURONIDE', 'NCGC00168861-02', '(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', 'AS-79366', 'HY-13930', 'QUERCETIN-3-.BETA.-D-GLUCURONIDE', 'QUERCETIN-3-O-.BETA.-D-GLUCURONIDE', 'Quercetin 3-glucuronide, analytical standard', 'F17687', 'Q-0100', 'QUERCETIN 3-O-beta-D-GLUCURONOPYRANOSIDE', 'Quercetin 3-glucuronideQuercetin 3-O-glucuronide', 'Quercetin 3-glucuronide, >=95% (LC/MS-ELSD)', 'QUERCETIN 3-O-.BETA.-D-GLUCURONOPYRANOSIDE', 'Q6871627', 'Quercetin 3-glucuronide, primary pharmaceutical reference standard', '(2S,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', '.beta.-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(.beta.-D-glucopyranuronosyloxy)-5,7-dihydroxy-', 'GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-3-YL, .BETA.-D-', 'GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-3-YL, beta-D-', 'Quercetin 3-O-glucuronide; Quercetin 3-glucuronide', 'quercetin 3-O-glucuronide', 'Miquelianin', '22688-79-5']"	478.074741	-2.6672	both	mcebio	pluskal_mce_1D1_B16_id
AAFJXZWCNVJTMK-GUCUJZIJSA-N	AAFJXZWCNVJTMK	OC(C1CO1)C(O)C1CO1	O[C@H]([C@H](O)[C@@H]1CO1)[C@H]1CO1	Dianhydrogalactitol	['Dianhydrogalactitol', 'VAL-083', '23261-20-3', 'Dulcitol diepoxide', '1,2:5,6-DIANHYDROGALACTITOL', 'NSC-132313', '1,2:5,6-dianhdrogalactitol', '4S465RYF7M', 'Galactitol, 1,2:5,6-dianhydro-', '1,2-5,6-Dianhydro-dulcitol', 'Dulcitoldiepoxide', '(1R,2S)-1-((R)-oxiran-2-yl)-2-((S)-oxiran-2-yl)ethane-1,2-diol', 'UNII-4S465RYF7M', 'Dianhydrodulcitol;Dianhydrogalactitol', 'Dianhydrogalactitol [USAN:INN]', 'Dianhydrogalactitol [INN]', 'SCHEMBL4306431', 'CHEMBL3137322', 'Dianhydrogalactitol (USAN/INN)', 'DIANHYDROGALACTITOL [USAN]', 'DTXSID90878831', 'VAL083?', 'AAFJXZWCNVJTMK-GUCUJZIJSA-N', 'DIANHYDROGALACTITOL [WHO-DD]', 'AKOS040742808', 'CS-1358', 'DB12873', 'NSC-1323313', 'HY-16513', 'MS-22831', 'NS00069938', 'D10623', 'D87165', 'J-015059', 'Q27260414', '(1S,2R)-1-[(2S)-oxiran-2-yl]-2-[(2R)-oxiran-2-yl]ethane-1,2-diol', '(1R,2S)-1-[(2R)-OXIRAN-2-YL]-2-[(2S)-OXIRAN-2-YL]ETHANE-1,2-DIOL', 'meso-(1R,2S)-1-[(2R)-Oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol', 'VAL083', 'Dianhydrodulcitol; Dianhydrogalactitol', 'Dianhydrogalactitol', 'VAL-083', '23261-20-3']	146.057909	-1.4942000000000004	missing	mcebio	pluskal_mce_1D1_B16_id
BJCJYEYYYGBROF-UHFFFAOYSA-N	BJCJYEYYYGBROF	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1	Flumatinib	['Flumatinib', '895519-90-1', 'flumbatinib', 'HH-GV678', 'HHGV678', 'Flumatinib free base', 'HHGV-678', 'R4009Y24AI', '895519-90-1 (free base)', '4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide', 'BenzaMide, 4-[(4-Methyl-1-piperazinyl)Methyl]-N-[6-Methyl-5-[[4-(3-pyridinyl)-2-pyriMidinyl]aMino]-3-pyridinyl]-3-(trifluoroMethyl)-', 'N-(6-methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide', 'HH-GV-678', 'UNII-R4009Y24AI', 'Hansoh Xinfu', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-3-PYRIDINYL)-3-(TRIFLUOROMETHYL)-', 'flumatinib (pseudo INN)', 'FLUMBATINIB [INN]', 'FLUMATINIB [WHO-DD]', 'GTPL9913', 'SCHEMBL4883843', 'CHEMBL3545413', 'DTXSID60237779', 'BJCJYEYYYGBROF-UHFFFAOYSA-N', 'BCP23797', 'EX-A3572', 'VKB51990', 'BDBM50529313', 'NSC830368', 'AKOS030526971', 'CS-5550', 'DB11904', 'NSC-830368', 'SB17192', 'NCGC00378614-01', '4-(4-Methylpiperazin-1-ylmethyl)-N-(6-methyl-5-(4-pyridin-3-ylpyrimidin-2-ylamino)pyridin-3-yl)-3-trifluoromethylbenzamide', 'HY-13904', 'MS-30208', 'FT-0739882', 'NS00072911', 'F85380', 'Q27287759', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-(6-METHYL-5-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PYRIDIN-3-YL)-3-TRIFLUOROMETHYL-BENZAMIDE', 'HHGV678 mesylate', 'DA-33625', 'N-[5-[[4-(3-Pyridinyl)pyrimidine-2-yl]amino]-6-methylpyridine-3-yl]-3-(trifluoromethyl)-4-[(4-methylpiperazine-1-yl)methyl]benzamide', '895519-91-2', 'Flumatinib (mesylate)', 'Flumatinib mesylate', 'N-(6-methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide methanesulfonate', '95Y8L63NBC', '895519-91-2 (mesylate)', 'BenzaMide, 4-[(4-Methyl-1-piperazinyl)Methyl]-N-[6-Methyl-5-[[4-(3-pyridinyl)-2-pyriMidinyl]aMino]-3-pyridinyl]-3-(trifluoroMethyl)-, MonoMethanesulfonate (9CI)', 'N-(6-methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide mesylate', 'UNII-95Y8L63NBC', 'HH-GV-678 mesylate', 'SCHEMBL4889246', 'CHEMBL3901539', 'DTXSID70237780', 'BCP08647', 'EX-A2059', 'VKB51991', 'FLUMATINIB MESYLATE [WHO-DD]', 'MFCD28053502', 'CS-1826', 'DA-33624', 'HY-13905', 'methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide', 'MS-31003', 'FT-0752643', 'E73439', 'Q27271825', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-3-PYRIDINYL)-3-(TRIFLUOROMETHYL)-, METHANESULFONATE (1:1)', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-3-PYRIDINYL)-3-(TRIFLUOROMETHYL)-, MONOMETHANESULFONATE', 'N-(6-METHYL-5-{[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PYRIDIN-3-YL)-4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3-(TRIFLUOROMETHYL)BENZAMIDE; METHANESULFONIC ACID', 'Flumatinib', 'Flumatinib (mesylate)', '895519-91-2']	562.241642	3.2634300000000023	negative	mcebio	pluskal_mce_1D1_B16_id
RYRFAMRQBZNEPX-UHFFFAOYSA-N	RYRFAMRQBZNEPX	CCn1cnc(C(=O)NC)c1C(=O)NC	CCn1cnc(C(=O)NC)c1C(=O)NC	ETIMIZOL	"['ETIMIZOL', '64-99-3', 'Ethimizol', 'Ethimizole', 'Ethymisole', 'Ethymisol', '1-Ethyl-4-N,5-N-dimethyl-1H-imidazole-4,5-dicarboxamide', '1-ethyl-4-N,5-N-dimethylimidazole-4,5-dicarboxamide', 'Ethimizole;Ethymisol;Ethymisole', 'NG2MF3646P', 'Antiffine', 'Ethymazol', 'Ethymysol', 'Etimyzol', 'Ethylnorantefein', 'Ethylnorantefeine', '1-ethyl-N~4~,N~5~-dimethyl-1H-imidazole-4,5-dicarboxamide', 'BRN 0525707', 'UNII-NG2MF3646P', ""1-ethyl-N,N'-dimethyl-1H-imidazole-4,5-dicarboxamide"", 'AETHIMIZOLUM', 'Enamine_000205', 'Cambridge id 5106703', 'Oprea1_040041', 'Oprea1_794689', 'CBDivE_002342', '5-25-05-00350 (Beilstein Handbook Reference)', 'SCHEMBL6092162', 'CHEMBL4303294', ""1H-Imidazole-4,5-dicarboxamide, 1-ethyl-N,N'-dimethyl-"", 'DTXSID30213984', 'HMS1394J07', 'HMS3428I01', 'AKOS000623465', 'CCG-103313', 'CS-1580', 'SDCCGMLS-0064602.P001', 'HY-13918', 'MS-23157', 'EN300-131076', 'F84967', 'AE-848/02139004', 'SR-01000883693', 'Q4532989', 'SR-01000883693-1', 'BRD-K19672466-001-01-5', 'Z56763533', '1-ethyl-N4,N5-dimethyl-1H-imidazole-4,5-dicarboxamide', 'F0391-0003', 'STK065856', 'Ethimizole; Ethymisol; Ethymisole', 'ETIMIZOL', 'Etimizol', '64-99-3']"	210.111676	-0.48722	positive	mcebio	pluskal_mce_1D1_B16_id
RNUXIZKXJOGYQP-UHFFFAOYSA-N	RNUXIZKXJOGYQP	COc1ccc(-n2c(SCCCN3C(=O)c4c5c(cccc5ccc4)C3=O)nnc2-c2ccncc2)cc1	COc1ccc(-n2c(SCCCN3C(=O)c4c5c(cccc5ccc4)C3=O)nnc2-c2ccncc2)cc1	WIKI4	['WIKI4', '838818-26-1', 'WIKI-4', '2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione', 'CID 2984337', '2-(3-((4-(4-Methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione', 'WIKI4 (GMP)', 'CHEMBL4303453', '1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[3-[[4-(4-methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]propyl]-', '2-[3-[[4-(4-Methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]propyl]-1H-benz[de]isoquinoline-1,3(2H)-dione', 'C29H23N5O3S', '4bfp', 'CBKinase1_012189', 'CBKinase1_024589', 'WIKI 4; WIKI-4', 'SCHEMBL17189791', 'HMS3653D09', 'BCP15357', 'EX-A1452', 'BDBM50593626', 'HB0657', 'HY-16910G', 'MFCD05885187', 's7490', 'AKOS002318597', 'CCG-269866', 'SB19437', 'NCGC00379214-02', '2-(3-{[4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione', 'AC-32989', 'AS-16601', 'HY-16910', 'CS-0622790', 'SW219859-1', 'C76678', 'A864203', 'BRD-K19316653-001-01-2', 'Q27465517', '1H-enz[de]soquinoline-1,3(2H)-ione, 2-3-[4-(4-ethoxyphenyl)-5-(4-yridinyl)-4H-1,2,4-riazol-3-l]hio]ropyl]-', '2-[3-[[4-(4-Methoxyphenyl)-5-(4-pyr idinyl)-4H-1,2,4-triazol-3-yl]thio]propyl]-1H-benz [de]isoquinoline-1,3(2H)-dione', 'SWY', 'STK807778', 'A14283', 'WIKI4', 'WIKI4', '838818-26-1']	521.152161	3.591210000000003	positive	mcebio	pluskal_mce_1D1_B16_id
YHYKUSGACIYRML-KRWDZBQOSA-N	YHYKUSGACIYRML	CN1C(N)=NC(C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O	CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O	Verubecestat	['Verubecestat', '1286770-55-5', 'MK-8931', 'Verubecestat Free Base', 'SCH-900931', 'SCH900931', 'SCH 900931', 'Verubecestat (MK-8931)', 'J1I0P6WT7T', '(R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide', 'N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide', '2-Pyridinecarboxamide, N-[3-[(5R)-3-amino-5,6-dihydro-2,5-dimethyl-1,1-dioxido-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoro-', 'BDBM143220', '2-Pyridinecarboxamide, N-(3-((5R)-3-amino-5,6-dihydro-2,5-dimethyl-1,1-dioxido-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoro-', 'N-{3-[(5r)-3-Amino-2,5-Dimethyl-1,1-Dioxido-5,6-Dihydro-2h-1,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5-Fluoropyridine-2-Carboxamide', 'Verubecestat [USAN:INN]', 'UNII-J1I0P6WT7T', 'C17H17F2N5O3S', 'example 25 (US8940748)', 'VerubecestatFreeBase', '66F', 'Verubecestat [USAN]', 'VERUBECESTAT [INN]', 'VERUBECESTAT [JAN]', 'Verubecestat; MK-8931', 'VERUBECESTAT [WHO-DD]', 'GTPL8699', 'Verubecestat (JAN/USAN/INN)', 'CHEMBL3301601', 'SCHEMBL10328722', 'SCHEMBL17507398', 'BDBM47353', 'DTXSID301020622', 'HMS3886D12', 'BCP15722', 'EX-A2003', 'BDBM50580216', 'MFCD28963974', 's8564', 'AKOS030573301', 'CCG-268756', 'CS-5823', 'DB12285', 'SB19728', 'NCGC00522475-03', 'AC-33091', 'AS-35038', 'HY-16759', 'NS00073425', 'D10739', 'US8940748, 25', 'US9687494, 25', 'A858066', 'US9029362, 173', 'Q27089141', 'MK 8931;MK-8931;SCH 900931;SCH900931;SCH-900931;MK8931', 'N-(3-((5R)-3-amino-2,5-dimethyl-1,1-dioxo-1,2,5,6-tetrahydro-1lambda6,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropyridine-2-carboxamide', 'N-(3-((5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropyridine-2-carboxamide', 'N-(3-(3-amino-5,6-dihydro-2,5-dimethyl-1,1-dioxido-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoro-2-pyridinecarboxamide', 'N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluoro-phenyl]-5-fluoro-pyridine-2-carboxamide', 'J3.514.620B', 'A16113', 'Verubecestat', 'Verubecestat', '1286770-55-5']	409.102017	0.9271699999999998	both	mcebio	pluskal_mce_1D1_B16_id
XBEQSQDCBSKCHJ-UHFFFAOYSA-N	XBEQSQDCBSKCHJ	Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1	Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1	Tegobuvir	['Tegobuvir', '1000787-75-6', '5-((6-(2,4-bis(Trifluoromethyl)phenyl)pyridazin-3-yl)methyl)-2-(2-fluorophenyl)-5H-imidazo[4,5-c]pyridine', 'GS-9190', 'GS-333126', 'GS 333126', '5NOK5X389M', '5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine', '5H-Imidazo[4,5-c]pyridine, 5-[[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridazinyl]methyl]-2-(2-fluorophenyl)-;5H-Imidazo[4,5-c]pyridine, 5-[[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridazinyl]methyl]-2-(2-fluorophenyl)-', 'Tegobuvir [USAN:INN]', 'UNII-5NOK5X389M', 'Tegobuvir [INN]', '5-({6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl}methyl)-2-(2-fluorophenyl)-5h-imidazo[4,5-c]pyridine', 'GS 9190', 'Tegobuvir (USAN/INN)', 'TEGOBUVIR [USAN]', 'TEGOBUVIR [WHO-DD]', 'SCHEMBL496778', 'CHEMBL1957287', 'DTXSID80142917', 'XBEQSQDCBSKCHJ-UHFFFAOYSA-N', 'BCP28163', 'BDBM50461671', 'MFCD18251457', 's3395', 'AKOS015949531', 'CS-0672', 'DB11852', 'SB16972', 'NCGC00378881-01', 'AS-74871', 'HY-10544', 'GS-9190GS 333126', 'NS00073275', 'D09971', 'A926737', 'J-516048', 'W-204340', 'Q27262603', 'GS-9190; GS 9190; GS9190; GS-333126; GS 333126; GS333126', '100078-77-1', '3-[2,4-bis(trifluoromethyl)phenyl]-6-{[2-(2-fluorophenyl)-5H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridazine', '5H-IMIDAZO(4,5-C)PYRIDINE, 5-((6-(2,4-BIS(TRIFLUOROMETHYL)PHENYL)-3-PYRIDAZINYL)METHYL)- 2-(2-FLUOROPHENYL)-', '5H-Imidazo[4,5-c]pyridine, 5-[[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridazinyl]methyl]-2-(2-fluorophenyl)-', 'GS 333126; GS-9190', 'Tegobuvir', 'Tegobuvir', '1000787-75-6']	517.113743	5.427710000000003	both	mcebio	pluskal_mce_1D1_B16_id
QTOZBSNPDCWHPV-UHFFFAOYSA-N	QTOZBSNPDCWHPV	CCNC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(-c4ccccc4)nc(OC)c3C=O)cc2)cc(CC(C)C)s1	CCNC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(-c4ccccc4)nc(OC)c3C=O)cc2)cc(CC(C)C)s1	304462-19-9	['304462-19-9', 'AVE 0991', 'AVE0991', 'AVE-0991', 'N-(ETHYLCARBAMOYL)-3-(4-((5-FORMYL-4-METHOXY-2-PHENYL-1H-IMIDAZOL-1-YL)METHYL)PHENYL)-5-ISOBUTYLTHIOPHENE-2-SULFONAMIDE', '68JR6NCI7I', '2-Thiophenesulfonamide, N-((ethylamino)carbonyl)-3-(4-((5-formyl-4-methoxy-2-phenyl-1H-imidazol-1-yl)methyl)phenyl)-5-(2-methylpropyl)-', 'CHEMBL4303593', '3-ethyl-1-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea', 'UNII-68JR6NCI7I', 'CID 9851724', 'GTPL5579', 'SCHEMBL15045765', 'DTXSID50184526', 'BCP11067', 'EX-A2901', 'BDBM50514584', 'FD5038', 'MFCD27992063', 'AKOS027338221', 'CS-1752', '1-ethyl-3-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea', 'AS-55939', 'HY-15778', 'A820377', 'Q27074634', '1-ethyl-3-[[3-[4-[(5-formyl-4-methoxy-2-phenyl-1-imidazolyl)methyl]phenyl]-5-(2-methylpropyl)-2-thiophenyl]sulfonyl]urea', '1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea', '306288-04-0', 'AVE 0991 (sodium salt)', 'AVE 0991 sodium salt', 'AVE 0991 Sodium', 'AVE0991 sodium salt', 'AVE0991Sodium', 'BCP11068', 'HY-15778A', 'CS-1753', 'A911770', 'ethylcarbamoyl-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylazanide', 'Sodium (ethylcarbamoyl)((3-(4-((5-formyl-4-methoxy-2-phenyl-1H-imidazol-1-yl)methyl)phenyl)-5-isobutylthiophen-2-yl)sulfonyl)amide', 'sodium (ethylcarbamoyl)[(3-{4-[(5-formyl-4-methoxy-2-phenyl-1H-imidazol-1-yl)methyl]phenyl}-5-(2-methylpropyl)thiophen-2-yl)sulfonyl]azanide', 'sodium;ethylcarbamoyl-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylazanide', '304462-19-9', 'AVE 0991 (sodium salt)', '306288-04-0']	580.181412	3.8597100000000033	both	mcebio	pluskal_mce_1D1_B16_id
LGYDZXNSSLRFJS-IOQQVAQYSA-N	LGYDZXNSSLRFJS	CNC(C)C(=O)NC1CCCCC2CCC(C(=O)NC(c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc(C(NC(=O)C6CCC7CCCCC(NC(=O)C(C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O	CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O	SM-164	"['SM-164', '957135-43-2', 'SM164', 'G2VA4GC8KB', 'SM-164 (pharmaceutical)', 'UNII-G2VA4GC8KB', 'CHEMBL1774154', 'SM-164 [WHO-DD]', ""(3S,3'S,6S,6'S,10aS,10a'S)-N,N'-((1S,1'S)-((1,4-phenylenebis(butane-4,1-diyl))bis(1H-1,2,3-triazole-1,4-diyl))bis(phenylmethylene))bis(6-((S)-2-(methylamino)propanamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide)"", 'SM 164', ""Pyrrolo(1,2-a)azocine-3-carboxamide, N,N'-(1,4-phenylenebis(4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl((S)-phenylmethylene)))bis(decahydro-6-(((2S)-2-(methylamino)-1-oxopropyl)amino)-5-oxo-, (3S,3'S,6S,6'S,10aS,10'as)-"", ""Pyrrolo[1,2-a]azocine-3-carboxamide, N,N'-[1,4-phenylenebis[4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethylene]]]bis[decahydro-6-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-5-oxo-, (3S,3'S,6S,6'S,10aS,10'aS)-"", 'SCHEMBL9973411', 'SM 164 [WHO-DD]', 'CHEBI:192710', '(3S,6S,10aS)-N-[(S)-(1-{4-[4-(4-{4-[(S)-{[(3S,6S,10aS)-6-[(2S)-2-(methylamino)propanamido]-5-oxo-decahydropyrrolo[1,2-a]azocin-3-yl]formamido}(phenyl)methyl]-1H-1,2,3-triazol-1-yl}butyl)phenyl]butyl}-1H-1,2,3-triazol-4-yl)(phenyl)methyl]-6-[(2S)-2-(methyl', 'EX-A1941', 'BDBM50343522', 's7089', 'AKOS030527040', 'NCGC00263236-01', 'AC-35485', 'HY-15989', 'MS-31985', '(3S,6S,10aS)-6-{[(2S)-2-(methylamino)propanoyl]amino}-N-[(S)-(1-{4-[4-(4-{4-[(S)-({[(3S,6S,10aS)-6-{[(2S)-2-(methylamino)propanoyl]amino}-5-oxodecahydropyrrolo[1,2-a]azocin-3-yl]carbonyl}amino)(phenyl)methyl]-1H-1,2,3-triazol-1-yl}butyl)phenyl]butyl}-1H-1,2,3-triazol-4-yl)(phenyl)methyl]-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide', ""(S,3S,3''S,6S,6''S,10aS,10a''S)-N,N''-((1S,1''S)-(1,1''-(4,4''-(1,4-phenylene)bis(butane-4,1-diyl))bis(1H-1,2,3-triazole-4,1-diyl))bis(phenylmethylene))bis(6-((S)-2-(methylamino)propanamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide)"", 'SM-164 Hydrochloride', 'HY-15989A', 'MS-32021', 'CS-0041048', 'SM-164 Hydrochloride (957135-43-2 free base)', 'SM-164', 'SM-164 Hydrochloride', None]"	1120.669826	5.050940000000011	both	mcebio	pluskal_mce_1D1_B16_id
GZPJCJKUZPUFAL-UHFFFAOYSA-N	GZPJCJKUZPUFAL	COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1	COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1	ACTB-1003	"['ACTB-1003', '939805-30-8', 'EOC317', 'ACTB1003', 'ACTB 1003', '44750KD9OE', '1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea', ""Urea, N-(4-(4-amino-6-(methoxymethyl)-7-(4-morpholinylmethyl)pyrrolo(2,1-F)(1,2,4)triazin-5-yl)-2-fluorophenyl)-N'-(2-fluoro-5-(trifluoromethyl)phenyl)-"", '1-(4-(4-amino-6-(methoxymethyl)-7-(morpholinomethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluorophenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea', ""N-[4-[4-amino-6-(methoxymethyl)-7-(4-morpholinylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea"", 'UNII-44750KD9OE', 'GZPJCJKUZPUFAL-UHFFFAOYSA-N', 'SCHEMBL275751', 'CHEMBL3991934', 'EX-A536', 'BCP13578', 'MFCD25976782', 'NSC799324', 'AKOS030527023', 'CS-3723', 'NSC-799324', 'SB17196', 'NCGC00481611-02', 'HY-16025', 'MS-30527', 'FT-0700418', 'F17368', 'A859604', 'Q27258717', '1-{4-[4-Amino-6-(methoxymethyl)-7-(4-morpholinylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea', 'DA-40320', 'A14431', 'ACTB-1003', 'EOC317', '939805-30-8']"	591.201729	2.997910000000001	both	mcebio	pluskal_mce_1D1_B16_id
YSDNWNOGHQYWPK-UHFFFAOYSA-N	YSDNWNOGHQYWPK	O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cc(Cl)c(Cl)cc1	O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cc(Cl)c(Cl)cc1	199735-88-1	['199735-88-1', 'CADD522', '3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid', '3-([(3,4-Dichlorophenyl)amino]carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid', '3-{[(3,4-Dichlorophenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid', 'MFCD00167693', '3-((3,4-dichlorophenyl)carbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid', 'MLS001212609', 'SCHEMBL1514775', 'CHEMBL1585977', 'DTXSID201333157', 'HMS2815M08', 'EX-A4083', '3-(3,4-Dichloro-phenylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid', 'AKOS000520720', 'AKOS017288290', 'AC-36515', 'LS-10060', 'SMR000514886', 'HY-107999', 'CS-0031185', 'S0790', 'D80691', '3-(n-(3,4-dichlorophenyl)carbamoyl)-5-norbornene-2-carboxylic acid', '3-(3,4-Dichlorophenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid', '3-([(3,4-Dichlorophenyl)amino]carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylicacid', 'ALBB-028943', 'STK493580', 'bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-[[(3,4-dichlorophenyl)amino]carbonyl]-', '199735-88-1', 'CADD522', '199735-88-1']	325.027249	3.074190000000001	both	mcebio	pluskal_mce_1D1_B17_id
ZWWMEDURALZMEV-NSHDSACASA-N	ZWWMEDURALZMEV	NC(N)=NCCCC(NC(=O)c1c(NS(=O)(=O)c2cccc3nsnc23)ccs1)C(=O)O	NC(N)=NCCC[C@H](NC(=O)c1c(NS(=O)(=O)c2cccc3nsnc23)ccs1)C(=O)O	1018927-63-3	['1018927-63-3', 'EG 00229', '(S)-2-(3-(Benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-carboxamido)-5-guanidinopentanoic Acid', 'EG-00229', 'CHEMBL1078974', 'N2-[[3-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-2-thienyl]carbonyl]-L-arginine', '(2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid', 'L-Arginine, N2-[[3-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-thienyl]carbonyl]-', 'SCHEMBL4569813', 'GTPL11335', 'CHEBI:166820', 'BDBM50313491', 'AKOS025142031', 'compound 2 [PMID: 20151671]', 'NCGC00387214-02', 'EG00229, >=98% (HPLC)', 'Q27456878', 'N(2)-({3-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]thiophen-2-yl}carbonyl)-L-arginine', 'N(2)-[[3-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-thienyl]carbonyl]-L-arginine', 'N~2~-({3-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]thiophen-2-yl}carbonyl)-L-arginine', '8DR', '1210945-69-9', 'EG00229', '(2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid', 'EG00229 Trifluoroacetate', 'EG 00229 trifluoroacetate', 'EG-00229 Trifluoroacetate', 'EG00229 Trifluoroacetate salt', 'BCP20418', 'HY-10799', 'MS-30708', 'EG 00229;EG-00229', 'A925881', 'EG00229 Trifluoroacetate salt;EG-00229;EG00229;EG 00229', 'N2-[[3-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-2-thienyl]carbonyl]-L-arginine trifluoroacetate', '1018927-63-3', 'EG00229', '1210945-69-9']	497.06098	-0.181549999999999	both	mcebio	pluskal_mce_1D1_B17_id
ZXIBCJHYVWYIKI-PZJWPPBQSA-N	ZXIBCJHYVWYIKI	CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1	CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1	Ximelagatran	"['Ximelagatran', 'XIMELAGATRAN [MI]', '192939-46-1', '49HFB70472', ""ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate"", 'H 376/95', 'H-376/95', 'XIMELAGATRAN [INN]', 'XIMELAGATRAN [JAN]', 'XIMELAGATRAN [USAN]', 'XIMELAGATRAN [VANDF]', 'XIMELAGATRAN [MART.]', 'XIMELAGATRAN [WHO-DD]', 'Glycine, N-[(1R)-1-cyclohexyl-2-[(2S)-2-[[[[4-[(hydroxyamino)iminomethyl]phenyl]methyl]amino]carbonyl]-1-azetidinyl]-2-oxoethyl]-, ethyl ester', 'ethyl ((R)-1-cyclohexyl-2-((S)-2-((4-((E)-(2-hydroxyhydrazono)methyl)benzyl)carbamoyl)azetidin-1-yl)-2-oxoethyl)glycinate', 'ethyl 2-((R)-1-cyclohexyl-2-((S)-2-(4-(N-hydroxycarbamimidoyl)benzylcarbamoyl)azetidin-1-yl)-2-oxoethylamino)acetate', 'Exanta', 'H 37695', 'DTXSID5049075', 'H 376-95', 'NCGC00183598-01', 'Exarta', 'xi-melagatran', ""ethyl ((R)-1-cyclohexyl-2-((S)-2-((4-((Z)-N'-hydroxycarbamimidoyl)benzyl)carbamoyl)azetidin-1-yl)-2-oxoethyl)glycinate"", 'Ximelagatran [USAN:INN]', 'Exanta (proposed)', '1243838-77-8', ""ethyl 2-[[(1R)-1-cyclohexyl-2- [(2S)-2-[[4-(N'-hydroxycarbamimidoyl) phenyl]methylcarbamoyl]azetidin-1-yl]- 2-oxo-ethyl]amino]acetate"", 'ethyl 2-{[(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl]amino}acetate', 'Exanta (TN)', 'ximelagatranum', 'Ximelagatran (JAN/USAN/INN)', 'UNII-49HFB70472', 'H 376 95', 'Glycine, N-((1)1-cyclohexyl-2-((2)-((((4-(amino(hydroxyimino)methyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)2-oxoethyl)-, ethyl ester', 'Glycine, N-((1)1-cyclohexyl-2-((2)-((((4-(amino(hydroxyimino)methyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)2-oxoethyl)-ethyl ester', 'ximelagatran (oxime form)', 'SCHEMBL4845', 'SCHEMBL4846', 'Ethyl (((1R)-1-cyclohexyl-2-((2S)-2-((4-(hydroxycarbamimidoyl)benzyl)carbamoyl)azetidin-1-yl-2-oxoethyl)amino)acetate', 'Glycine, N-((1R)-1-cyclohexyl-2-((2S)-2-((((4-((hydroxyamino)iminomethyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)-2-oxoethyl)-, ester ester', 'Glycine, N-((1R)-1-cyclohexyl-2-((2S)-2-((((4-(hydroxyamino)iminomethyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)-2-oxoethyl)-, ethyl ester', 'glycine, N-((1R)1-cyclohexyl-2-((2S)-((((4-(amino(hydroxyimino)methyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)2-oxoethyl)-ethyl ester', 'SCHEMBL8039753', 'DTXCID5029001', 'ximelagatran (hydroxylamine form)', 'CHEBI:136702', 'Tox21_113633', 'DB04898', 'NCGC00183598-02', ""ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate"", 'HY-10787', 'MS-28784', 'CAS-192939-46-1', 'CS-0002822', 'D01981', 'A880297', 'EN300-22104206', 'J-012490', 'ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate', ""ethyl 2-{[(1R)-1-cyclohexyl-2-[(2S)-2-[({4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]amino}acetate"", ""ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N'-hydroxycarbamimidoyl)benzyl]carbamoyl}azetidin-1-yl]-2-oxoethyl}glycinate"", 'Ximelagatran', 'Ximelagatran', '192939-46-1']"	473.263819	0.9903800000000031	both	mcebio	pluskal_mce_1D1_B17_id
UCYSSYGGXOFJKK-UHFFFAOYSA-N	UCYSSYGGXOFJKK	CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cnc(C(=O)NC)cc1	CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cnc(C(=O)NC)cc1	GNE-6776	"['GNE-6776', '2009273-71-4', ""6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl-[3,3'-bipyridine]-6-carboxamide"", 'CHEMBL4092976', '5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)pyridin-3-yl]-N-methylpyridine-2-carboxamide', ""6'-Amino-4'-Ethyl-5'-(4-Hydroxyphenyl)-N-Methyl[3,3'-Bipyridine]-6-Carboxamide"", 'GEN6776', 'GNE 6776', 'SCHEMBL18066783', 'UCYSSYGGXOFJKK-UHFFFAOYSA-N', 'EX-A3000', 'BDBM50250947', 'ZB1504', 'AKOS037515613', 'AC-36285', 'BG166813', 'BS-16514', 'HY-107986', 'CS-0031103', 'D80593', '5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridyl]-N-methyl-pyridine-2-carboxamide', '8JP', 'GNE-6776', 'GNE-6776', '2009273-71-4']"	348.158626	1.3079199999999995	both	mcebio	pluskal_mce_1D1_B17_id
AYJXHIDNNLJQDT-UHFFFAOYSA-N	AYJXHIDNNLJQDT	CC1=CC(=O)CC(C)(C)C1=O	CC1=CC(=O)CC(C)(C)C1=O	1125-21-9	['1125-21-9', 'Ketoisophorone', '2,6,6-Trimethyl-2-cyclohexene-1,4-dione', '4-Oxoisophorone', '2,6,6-Trimethylcyclohex-2-ene-1,4-dione', '4-Ketoisophorone', 'Oxopholone', 'keto-Isophorone', 'Oxophorone', '6-Oxoisophorone', '2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-', '4-Oxo-alpha-isophorone', 'FEMA No. 3421', 'Oxoisophorone', '3,5,5-Trimethyl-2-cyclohexene-1,4-dione', '2,6,6-Trimethyl-2-cyclohexen-1,4-dione', '72WY3KLB5R', 'DTXSID9021685', 'MFCD00043119', '3,5,5-Trimethylcyclohex-2-en-1,4-dione', '3,5,5-trimethylcyclohex-2-ene-1,4-dione', '2-Cyclohexen-1,4-dione, 2,6,6-trimethyl', 'EINECS 214-406-2', 'UNII-72WY3KLB5R', '4-Oxo-.alpha.-isophorone', 'EC 214-406-2', 'SCHEMBL444616', 'DTXCID701685', 'FEMA 3421', '4-Oxoisophorone, >=98%, FG', 'CHEBI:179251', 'Tox21_201193', 's3991', 'AKOS005622552', 'CCG-266233', 'NCGC00248952-01', 'NCGC00258745-01', 'AS-14431', 'SY049954', '2,2,6-trimethylcyclohex-2-en-1,4-dione', '2,6,6-trimethylcyclohex-2-en-1,4-dione', '2,6,6-trimethylcyclohex-2-ene-1,4-dion', 'CAS-1125-21-9', 'HY-107832', '2,2,6-Trimethyl-cyclohex-5-en-1,4-dione', '2,6,6-trimethyl-cyclohex-2-ene-1,4-dione', '2-cyclohexene-1,4-dione, 2,6,6-trimethyl', '3,5,5-trimethyl-cyclohex-2-en-1,4-dione', 'CS-0030708', 'FT-0610509', 'K0034', 'NS00010663', 'EN300-198525', 'F12784', '2,6,6-Trimethyl-2-cyclohexene-1,4-dione, 98%', 'A894577', 'Q1490748', 'W-108647', 'Z1255438584', '2,2,6-Trimethyl-2-cyclohexene-1,4-dione (cetoisophorone)', '2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone)', '2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE [FHFI]', '2,2,6-Trimethylcyclohex-2-en-1,4-dione (4-oxo-isophorone)', '2,6,6-Trimethyl-2-cyclohexene-1,4-dione, analytical standard', 'InChI=1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H', 'BBL027987', 'STK801843', 'DB-003240', '1125-21-9', 'Ketoisophorone', '1125-21-9']	152.08373	1.5008	missing	mcebio	pluskal_mce_1D1_B17_id
PWWCDTYUYPOAIU-DHZHZOJOSA-N	PWWCDTYUYPOAIU	O=C(C=Cc1ccc(O)cc1)c1ccccc1	O=C(/C=C/c1ccc(O)cc1)c1ccccc1	4-Hydroxychalcone	['4-Hydroxychalcone', '20426-12-4', '4-hydroxy chalcone', '38239-55-3', '2-Propen-1-one, 3-(4-hydroxyphenyl)-1-phenyl-', '(E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one', '(2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one', '3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one', '(E)-3-(4-hydroxyphenyl)-1-phenyl-prop-2-en-1-one', '4-hydroxy-chalcone', '2-(4-Hydroxybenzal)acetophenone', 'Chalcone, 4-hydroxy-', '(E)-4-Hydroxychalcone', '3-(4-hydroxyphenyl)-1-phenyl-2-propen-1-one', 'JO97Q47VBU', '(4-Hydroxybenzal)acetophenone', 'CHEBI:34423', '2-(4-Hydroxybenzylidene)acetophenone', 'NSC-170282', 'MFCD00016488', 'UNII-JO97Q47VBU', 'CCRIS 2228', 'NSC-60593', '4-Hydroxybenzylidene acetophenone', 'Chalcone 2', 'Chalcone, 3', 'NSC 60593', 'YISI', '(E)-3-(4-Hydroxy-phenyl)-1-phenyl-propenone', 'starbld0019043', '3-(4-hydroxy-phenyl)-1-phenyl-prop-2-en-1-one', 'CHEMBL7747', 'MLS000777850', 'BIDD:ER0068', '4-Hydroxystyryl phenyll ketone', 'TRANS-4-HYDROXYCHALCONE', 'SCHEMBL1375837', 'DTXSID3022453', 'N-a-Boc-L-Tryptophanbenzylester', 'BDBM86004', 'HMS2766F17', '(4-Hydroxybenzylidene) acetophenone', 'NSC170282', 'AKOS001325512', 'CCG-214736', 'NSC 170282', 'NCGC00246413-01', '(4-HYDROXYBENZYLIDENE)ACETOPHENONE', 'LS-14375', 'MS-11494', 'SMR000414187', 'HY-107818', 'CS-0030695', 'CS-0369633', 'H0955', 'NS00116308', 'S4763', '1-phenyl-3-(4-hydroxyphenyl)-2-propen-1-one', 'A814543', 'AE-641/00204063', '(E)-3-(4-hydroxyphenyl)-1-phenyl-2-propen-1-one', 'T5763121', 'Q27116057', 'Z46028347', '(2E)-3-(4-Hydroxyphenyl)-1-phenyl-2-propen-1-one #', '2-Propen-1-one, 3-(4-hydroxyphenyl)-1-phenyl-, (2E)-', '2-PROPEN-1-ONE, 3-(4-HYDROXYPHENYL)-1-PHENYL-, (E)-', 'IPJ', '4-Hydroxy-trans-chalcone', 'STL561451', '4-Hydroxychalcone', '4-Hydroxychalcone', '20426-12-4']	224.08373	2.716470000000001	both	mcebio	pluskal_mce_1D1_B17_id
XRZFVPCFHPIMAD-UHFFFAOYSA-N	XRZFVPCFHPIMAD	CCOc1c(OC(C)=O)ccc(C=O)c1	CCOc1c(OC(C)=O)ccc(C=O)c1	2-ethoxy-4-formylphenyl acetate	['2-ethoxy-4-formylphenyl acetate', '72207-94-4', 'Ethyl vanillin acetate', '4-Acetoxy-3-ethoxybenzaldehyde', '(2-ethoxy-4-formylphenyl) acetate', 'Ethylvanillin acetate', 'Benzaldehyde, 4-(acetyloxy)-3-ethoxy-', 'BRN 3305672', '4-formyl-2-ethoxyphenyl ethanoate', '3-08-00-02030 (Beilstein Handbook Reference)', '2-ethoxy-4-formylphenylacetate', 'SCHEMBL1254905', 'DTXSID8072530', 'AKOS B004453', 'MFCD01666413', 's9337', 'AKOS000304595', 'CCG-266638', 'DS-11904', 'HY-107820', 'CS-0030697', 'E1415', 'EN300-227951', 'A923813', 'SR-01000242024', 'SR-01000242024-1', 'Z57887892', '(2-ethoxy-4-formyl-phenyl) acetate', 'ethyl vanilline acetate', '4-(Acetyloxy)-3-ethoxybenzaldehyde', 'ALBB-001418', 'BBL015304', 'STK347791', '2-ethoxy-4-formylphenyl acetate', 'Ethylvanillin acetate', '72207-94-4']	208.073559	0.8435699999999999	missing	mcebio	pluskal_mce_1D1_B17_id
WOVKYSAHUYNSMH-RRKCRQDMSA-N	WOVKYSAHUYNSMH	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	5-BROMO-2'-DEOXYURIDINE	"[""5-BROMO-2'-DEOXYURIDINE"", '59-14-3', 'Broxuridine', 'Bromodeoxyuridine', '5-Bromodeoxyuridine', '5-BrdU', 'BRDU', 'BUDR', '5-Bromouracil deoxyriboside', '5-Bromo-2-deoxyuridine', 'Bromouracil deoxyriboside', '5-Bromodesoxyuridine', '5-Bdu', 'Broxuridinum', 'Broxuridina', '5-Bromouracil-2-deoxyriboside', 'C9H11BrN2O5', 'NSC-38297', 'CHEBI:472552', '5-bromo-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'MFCD00006529', ""5-bromo-2'-deoxy uridine"", 'CHEMBL222280', 'DTXSID7033105', '5-Bromo-1-(2-deoxy-beta-D-ribofuranosyl)uracil', 'G34N38R2N1', ""5-Bromo-2'-deoxyuridine (BRDU)"", 'NCGC00090770-05', '5-Bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', 'Broxuridine [INN]', 'DTXCID5013105', 'Broxuridinum [INN-Latin]', 'BDU', 'Broxuridina [INN-Spanish]', 'CAS-59-14-3', 'SMR001227189', 'CCRIS 818', 'HSDB 7477', 'Broxuridine [INN:JAN]', 'EINECS 200-415-9', ""(+)-5-Bromo-2'-deoxyuridine"", 'BRN 0030395', 'UNII-G34N38R2N1', ""5-Bromo-2'-deoxyuridine(BRDU)"", '5-Bromo-dURD', ""5-brom-2'-desoxyuridin"", 'Broxuridine (JAN/INN)', 'BROXURIDINE [MI]', 'Maybridge4_003385', 'BROXURIDINE [JAN]', 'BROXURIDINE [HSDB]', 'Epitope ID:138105', 'cid_6035', 'BROXURIDINE [MART.]', 'Lopac0_000212', 'SCHEMBL27755', 'BROXURIDINE [WHO-DD]', '4-24-00-01234 (Beilstein Handbook Reference)', 'MLS001055406', 'MLS002153366', ""5-Bromo-2'-deoxyuridine, 97%"", 'WOVKYSAHUYNSMH-RRKCRQDMSA-N', 'HMS1619B05', 'HMS3039G15', 'HMS3260L05', 'BCP21681', ""5-BROMO-2''-DEOXY URIDINE"", 'Tox21_111016', 'Tox21_200106', 'Tox21_500212', 'BDBM50207303', 'HB0979', 'HG1160', 'AKOS001715166', 'AKOS016015753', 'AKOS037495737', 'Tox21_111016_1', 'CCG-204307', 'DB12028', 'LP00212', 'SDCCGSBI-0050200.P002', '5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'BrdU (5-Bromo-2′-deoxyuridine)', 'NCGC00090770-01', 'NCGC00090770-02', 'NCGC00090770-03', 'NCGC00090770-04', 'NCGC00090770-06', 'NCGC00090770-07', 'NCGC00090770-08', 'NCGC00090770-09', 'NCGC00090770-14', 'NCGC00175901-01', 'NCGC00257660-01', 'NCGC00260897-01', '1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-1,3-dihydropyrim idine-2,4-dione', '5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'AS-11762', 'BP-58665', 'HY-15910', ""5-Bromo-2'-deoxyuridine, >=99% (HPLC)"", 'B1575', 'EU-0100212', 'NS00034095', ""5-Bromo-2'-deoxyuridine, BioUltra, >=99%"", ""5-Bromo-2'-deoxyuridine, >=99.0% (HPLC)"", 'B 5002', 'D01763', 'EN300-7376709', 'Q419861', 'SR-01000075718', 'J-700086', 'SR-01000075718-1', 'Br-dU; 5-Bromo-1-(2-deoxy-beta-D-ribofuranosyl)uracil', 'Carbobenzoxy-valyl-alanyl-aspartyl-[O-methyl]-fluoromethylketone', '(+)-5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]- pyrimidine-2,4-dione', '5-bromo-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyridine-2,4(1H,3H)-dione', '5-bromo-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', ""Uridine, 5-bromo-2'-deoxy-"", 'bromodeoxyuridine (brdu)', 'STL530083', '5- Br-2 inverted exclamation mark -deoxyuridine', '5-bromo-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-hydroxypyrimidin-2(1H)-one', ""BrdU; 5-Bromo-2'-deoxyuridine; BUdR"", ""5-BROMO-2'-DEOXYURIDINE"", '5-BrdU', '59-14-3']"	305.985134	0.7395800000000001	negative	mcebio	pluskal_mce_1D1_B17_id
CWHUFRVAEUJCEF-UHFFFAOYSA-N	CWHUFRVAEUJCEF	Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1	Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1	Buparlisib	['Buparlisib', '944396-07-0', 'BKM120', 'NVP-BKM120', '5-(2,6-dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine', 'BKM-120', 'NVP-BKM-120', '1202777-78-3', 'BKM 120', 'Buparlisib (BKM120)', 'NVP-BKM 120', 'BKM120 (NVP-BKM120, Buparlisib)', '5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine', 'BKM-120NX', 'BKM120-NX', '5-[2,6-Di(Morpholin-4-Yl)pyrimidin-4-Yl]-4-(Trifluoromethyl)pyridin-2-Amine', '0ZM2Z182GD', 'CHEMBL2017974', 'CHEBI:71954', '944396-07-0 (free base)', '5-[2,6-Di(4-morpholinyl)-4-pyrimidinyl]-4-(trifluoromethyl)-2-pyridinamine.', 'Buparlisib [INN]', 'Buparlisib [USAN:INN]', 'UNII-0ZM2Z182GD', 'BKM 120NX', '5-[2,6-Di(4-morpholinyl)-4-pyrimidinyl]-4-(trifluoromethyl)-2-pyridinamine', 'C18H21F3N6O2', 'SD5', 'Buparlisib; BKM120', '3sd5', 'Buparlisib (USAN/INN)', 'BUPARLISIB [USAN]', 'BUPARLISIB [WHO-DD]', 'MLS006010984', 'SCHEMBL146956', 'GTPL7878', 'BKM120,NVP-BKM120', 'BKM-120 (PI3K)', 'DTXSID50241486', 'EX-A189', 'HMS3295I15', 'HMS3655D16', 'BKM120 (NVP-BKM120)', 'BDBM50380363', 'MFCD18251596', 'NSC754353', 'NSC799370', 's2247', '2-Pyridinamine, 5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-', '2-Pyridinamine,5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-', '5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-2-Pyridinamine', 'AKOS016005372', 'AM85983', 'BCP9001011', 'CCG-264954', 'CS-0089', 'DB11666', 'NSC-754353', 'NSC-799370', 'SB16577', 'NCGC00262604-01', 'NCGC00262604-08', 'AC-32077', 'AC-35575', 'AS-40568', 'HY-70063', 'SMR004702786', 'FT-0755923', 'NS00072516', 'SW218149-2', 'A25436', 'D10584', 'A892274', 'J-516601', 'BRD-K42191735-001-01-2', 'Q25100534', '4-(trifluoromethyl)-5-(2,6-dimorpholinopyrimidin-4-yl)pyridin-2-amine', '5-(2,6-Di-4-morpholinyl-4-pyrimidinyl)-4-trifluoromethylpyridin-2-amine', '5-(2,6-di-morpholin-4-yl-pyrimidin-4-yl)-4-trifluoromethyl-pyridin-2-ylamine', 'BKM120 - NVP-BKM120', 'DB-079882', '1312445-63-8', 'Buparlisib (Hydrochloride)', 'Buparlisib hydrochloride', 'NVP-BKM120 Hydrochloride', 'NVP-BKM120 (Hydrochloride)', 'Buparlisib hydrochloride [USAN]', 'BKM-120AAA', 'BKM120-AAA', '194LK4P5K1', '5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;hydrochloride', 'BKM120 (Hydrochloride); NVP-BKM120 (Hydrochloride)', 'Buparlisib HCl', '2-Pyridinamine, 5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-, hydrochloride (1:1)', 'UNII-194LK4P5K1', '5-(2,6-Dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine hydrochloride', 'BKM120 hydrochloride', 'NVP-BKM120 HCl', 'NVP-BKM120 HCl salt', 'SCHEMBL143412', 'CHEMBL2364604', 'DTXSID50156980', 'BCP10618', 'EX-A1567', 'Buparlisib hydrochloride (JAN/USAN)', 'BUPARLISIB HYDROCHLORIDE [JAN]', 'AKOS022176194', 'CS-0820', 'BUPARLISIB HYDROCHLORIDE [WHO-DD]', 'AC-35207', 'HY-15180', 'MS-28080', 'DB-123619', 'D10609', 'F84851', 'Q27252067', 'BKM-120 hydrochloride;BKM120 hydrochloride;BKM 120 hydrochloride', '5-(2,6-Di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)pyridin-2-amine monohydrochloride', '5-(2,6-Di-4-morpholinyl-4-pyrimidinyl)-4-trifluoromethylpyridin-2-amine monohydrochloride', '5-(2,6-Bis(morpholin-4-yl)pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine monohydrochloride', '5-(2,6-Di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)pyridine-2-amine monohydrochloride', 'Buparlisib', 'Buparlisib (Hydrochloride)', '1312445-63-8']	410.167809	0.2362400000000002	positive	mcebio	pluskal_mce_1D1_B17_id
GRZXWCHAXNAUHY-NSISKUIASA-N	GRZXWCHAXNAUHY	CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1	CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1	Ipatasertib	['Ipatasertib', '1001264-89-6', 'GDC-0068', 'RG7440', 'Ipatasertib (GDC-0068)', '(S)-2-(4-chlorophenyl)-1-(4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one', 'RG-7440', 'GDC0068', 'GDC 0068', '524Y3IB4HQ', '(2S)-2-(4-Chlorophenyl)-1-[4-[(5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl]-1-piperazinyl]-3-[(1-methylethyl)amino]-1-propanone', 'CHEMBL2177390', 'RG 7440', '(2S)-2-(4-Chlorophenyl)-1-(4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta(d)pyrimidin-4-yl)piperazin-1-yl(-3-((propan-2-yl)amino)propan-1-one', '(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one', '1-Propanone, 2-(4-chlorophenyl)-1-(4-((5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl)-1-piperazinyl)-3-((1-methylethyl)amino)-, (2S)-', '(2s)-2-(4-Chlorophenyl)-1-{4-[(5r,7r)-7-Hydroxy-5-Methyl-6,7-Dihydro-5h-Cyclopenta[d]pyrimidin-4-Yl]piperazin-1-Yl}-3-(Propan-2-Ylamino)propan-1-One', '1-Propanone, 2-(4-chlorophenyl)-1-[4-[(5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl]-1-piperazinyl]-3-[(1-methylethyl)amino]-, (2S)-', 'Ipatasertib [INN]', 'Ipatasertib [USAN:INN]', 'UNII-524Y3IB4HQ', 'MFCD22124514', 'GDC0068 di-HCl', 'Ipatasertib (USAN/INN)', 'IPATASERTIB [USAN]', 'GDC-0068 di-HCl', 'Ipatasertib; GDC-0068', 'RG-7440 di-HCl', 'IPATASERTIB [WHO-DD]', 'SCHEMBL191659', 'GTPL7887', 'CHEBI:95089', 'GRZXWCHAXNAUHY-NSISKUIASA-N', 'DTXSID101025595', 'EX-A2077', 'BDBM50398379', 'NSC767898', 'NSC781451', 'NSC800986', 'NSC832484', 's2808', 'AKOS025396463', 'BCP9000712', 'CCG-269312', 'CS-0975', 'DB11743', 'NSC-767898', 'NSC-781451', 'NSC-800986', 'NSC-832484', 'NCGC00346714-01', '2-(4-chlorophenyl)-1-(4-(7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta(d)pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one', 'AC-28420', 'AS-17027', 'HY-15186', 'BCP0726000195', 'NS00072927', 'D10641', 'Q27078088', '(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one', '0RF', 'GDC-0068 (RG7440)', 'J3.478.537F', 'GDC-0068; RG7440', 'Ipatasertib', 'Ipatasertib', '1001264-89-6']	457.224453	2.556260000000001	positive	mcebio	pluskal_mce_1D1_B17_id
BYWZPUPRVIECEC-UHFFFAOYSA-N	BYWZPUPRVIECEC	Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	587850-67-7	['587850-67-7', '4-amino-N-(2-phenylethyl)benzenesulfonamide', '4-amino-N-phenethylbenzenesulfonamide', 'C7280948', 'C-7280948', 'CHEMBL1269351', 'Cambridge id 7280948', '4-amino-N-(2-phenylethyl)benzene-1-sulfonamide', 'Benzenesulfonamide, 4-amino-N-(2-phenylethyl)-', 'Sulfanilsaeure-phenaethylamid', 'C 7280948', 'SCHEMBL3849081', 'DTXSID10356803', 'EX-A310', 'BYWZPUPRVIECEC-UHFFFAOYSA-N', 'BCP09172', 'BDBM50346719', 'MFCD03716650', 's6737', 'AKOS000138835', 'CS-4680', 'AC-35252', 'AS-47020', 'HY-15890', 'FT-0700338', 'N-(2-phenylethyl)-4-aminobenzene Sulfonamide', 'F11481', 'AN-329/41695001', 'SR-01000257361', 'J-690329', 'SR-01000257361-1', 'ALBB-002110', 'BBL000314', 'STK119557', 'DA-34991', '4-amino-N~1~-phenethyl-1-benzenesulfonamide', '587850-67-7', 'C-7280948', '587850-67-7']	276.093249	1.2464699999999995	positive	mcebio	pluskal_mce_1D1_B18_id
TYTGOXSAAQWLPJ-UHFFFAOYSA-N	TYTGOXSAAQWLPJ	Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl	Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl	LY2119620	['LY2119620', '886047-22-9', '3-Amino-5-chloro-N-cyclopropyl-4-methyl-6-(2-(4-methylpiperazin-1-yl)-2-oxoethoxy)thieno[2,3-B]pyridine-2-carboxamide', '3-Amino-5-Chloro-N-Cyclopropyl-4-Methyl-6-[2-(4-Methylpiperazin-1-Yl)-2-Oxoethoxy]thieno[2,3-B]pyridine-2-Carboxamide', 'LY 2119620', 'LY-2119620', 'CHEMBL4089376', '2CU', 'GTPL6938', 'SCHEMBL12049534', 'HMS3886J13', 'BCP11632', 'EX-A1875', 'BDBM50265999', 's7366', 'AKOS027288959', 'CCG-269103', 'SB19524', 'NCGC00386411-02', 'AC-35548', 'BS-18215', 'HY-15885', 'CS-0009457', 'D70859', 'A915944', 'Q27082623', 'LY2119620 positive allosteric modulator of M2/M4 receptor', '3-Amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methyl-1-piperazinyl)-2-oxoethoxy]-thieno[2,3-b]pyridine-2-carboxamide', 'Thieno[2,3-b]pyridine-2-carboxamide,3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methyl-1-piperazinyl)-2-oxoethoxy]-', 'A14217', 'LY2119620', 'LY2119620', '886047-22-9']	437.128838	0.5044600000000004	positive	mcebio	pluskal_mce_1D1_B18_id
AWOPBSAJHCUSAS-UHFFFAOYSA-N	AWOPBSAJHCUSAS	CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1	CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1	Atglistatin	"['Atglistatin', '1469924-27-3', ""3-(4'-(Dimethylamino)-[1,1'-biphenyl]-3-yl)-1,1-dimethylurea"", 'CHEMBL3823931', 'MFCD28009494', ""3-[4'-(Dimethylamino)-biphenyl-3-yl]-1,1-dimethylurea"", ""3-(4'-(dimethylamino)biphenyl-3-yl)-1,1-dimethylurea"", '3-[3-[4-(dimethylamino)phenyl]phenyl]-1,1-dimethylurea', ""1-[4'-(DIMETHYLAMINO)-[1,1'-BIPHENYL]-3-YL]-3,3-DIMETHYLUREA"", 'SCHEMBL15186954', 'Atglistatin, >=98% (HPLC)', 'GTPL12995', 'EX-A293', 'AWOPBSAJHCUSAS-UHFFFAOYSA-N', 'CHEBI:228145', 'HMS3653A18', 'HMS3744A05', 'BCP27988', 'BDBM50185419', 's7364', 'AKOS026750242', 'CCG-267281', 'compound 4 [PMID: 24096302]', 'NCGC00371133-07', 'NCGC00371133-10', 'AC-35213', 'AS-16730', 'HY-15859', 'SY038696', 'FT-0700208', 'SW220102-1', 'EN300-172737', 'A884474', 'SR-03000003442', 'J-690187', 'SR-03000003442-1', '2-[(N-Benzyl-L-phenylalanyl)amino]-5-iodobenzoic acid', 'Z1785637773', ""3-[4'-(dimethylamino)[biphenyl]-3-yl]-1,1-dimethylurea"", ""N'-[4'-(dimethylamino)[1,1'-biphenyl]-3-yl]-N,N-dimethylurea"", ""Urea, N'-[4'-(dimethylamino)[1,1'-biphenyl]-3-yl]-N,N-dimethyl-"", '3-[4 inverted exclamation mark -(Dimethylamino)-biphenyl-3-yl]-1,1-dimethylurea', 'DA-35318', 'Atglistatin', 'Atglistatin', '1469924-27-3']"	283.168462	2.3718600000000007	positive	mcebio	pluskal_mce_1D1_B18_id
DFURSNCTQGJRRX-JYRVWZFOSA-N	DFURSNCTQGJRRX	CC(=C1C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1	C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1	BX517	['BX517', '850717-64-5', 'BX-517', '946843-63-6', 'Urea, (2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-yl)-', 'SYV8VN8W5K', '5-Ureido-3-(1-(pyrrol-2-yl)ethylidene)indolin-2-one', 'Urea, [2,3-dihydro-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-1H-indol-5-yl]-', '(Z)-N-(3-(1-(1H-pyrrol-2-yl)ethylidene)-2-hydroxy-3H-indol-5-yl)carbamimidic acid', 'Urea, N-(2,3-dihydro-2-oxo-3-((3Z)-1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-yl)-', 'Urea, N-(2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-yl)-', '[(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-1H-indol-5-yl]urea', 'UNII-SYV8VN8W5K', 'Bx 517', 'pdk-1 inhibitors', 'PDK1 inhibitor2', 'PDK1 inhibitor 2', 'Indolinone based inhibitor, 4i', 'CHEMBL228654', 'SCHEMBL5567818', 'BDBM17004', 'BCP16225', 'EX-A2243', 's6504', 'AKOS032945106', 'CS-6066', 'NCGC00486863-01', 'HY-13842', 'MS-24008', 'F85475', 'PDK1 Inhibitor II;BX-517;BX517;BX 517', 'Q27289467', '(Z)-1-(3-(1-(1h-pyrrol-2-yl)ethylidene)-2-oxoindolin-5-yl)urea', '{2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-2,3-dihydro-1H-indol-5-yl}urea', '[(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-2,3-dihydro-1H-indol-5-yl]urea', 'BX517(PDK1 inhibitor2)', 'BX517', 'BX517', '850717-64-5']	282.111676	1.51746	both	mcebio	pluskal_mce_1D1_B18_id
ACVGWSKVRYFWRP-UHFFFAOYSA-N	ACVGWSKVRYFWRP	O=c1c2ccccc2nc2-c3c(CCn21)c1ccccc1[nH]3	O=c1c2ccccc2nc2-c3c(CCn21)c1ccccc1[nH]3	Rutaecarpine	"['Rutaecarpine', '84-26-4', 'Rutecarpine', 'Rutacarpine', 'Rhetine', 'Rutaecarpin', ""8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one"", ""Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-"", 'MFCD00210551', '8XZV289PRY', 'CHEMBL85139', 'CHEBI:8922', ""7,8-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one"", 'NSC-258317', ""8,13-Dihydro-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one"", ""Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro-"", 'C18H13N3O', ""8,13-DIHYDROINDOLO(2',3':3,4)PYRIDO(2,1-B)QUINAZOLIN-5(7H)-ONE"", '3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one', '3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one', 'SMR001230721', 'SR-01000076104', 'UNII-8XZV289PRY', 'NSC 258317', ""8,13-dihydro-Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one"", 'Rutaecarpine,(S)', 'RUTECARPINE [MI]', 'Lopac-R-3277', 'Rutaecarpine (Rutecarpine)', 'UPCMLD-DP040', 'Lopac0_001091', 'Oprea1_313284', 'cid_65752', 'MLS002153304', 'MLS006011796', 'SCHEMBL288507', 'Rutaecarpine, >98% (HPLC)', 'UPCMLD-DP040:001', 'DTXSID00232884', 'ACVGWSKVRYFWRP-UHFFFAOYSA-N', 'HMS2233M24', 'HMS3263K04', 'HMS3374B10', 'HMS3656C09', 'HMS3884P13', 'BCP21309', 'HY-N0147', 'Tox21_501091', 'BDBM50131046', 'NSC258317', 's2349', 'AKOS005720935', 'CCG-205168', 'CS-6160', 'GS-3618', 'LP01091', 'SDCCGSBI-0051061.P002', 'SMP2_000103', 'NCGC00015892-01', 'NCGC00015892-02', 'NCGC00015892-03', 'NCGC00015892-04', 'NCGC00015892-05', 'NCGC00015892-06', 'NCGC00015892-07', 'NCGC00015892-08', 'NCGC00015892-13', 'NCGC00094364-01', 'NCGC00094364-03', 'NCGC00094364-04', 'NCGC00261776-01', '3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one', 'AC-34838', 'NCI60_002069', 'EU-0101091', 'FT-0653229', 'NS00115956', 'R0102', 'SW220226-1', 'C09238', 'EN300-302963', 'H10091', 'R 3277', 'A864154', 'Q-100850', 'SR-01000076104-2', 'SR-01000076104-6', 'Q15424771', 'Z2768165384', ""Indolo[2',4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-"", ""8,13-Dihydro-7H-indolo[2'',3'':3,4]pyrido[2,1-b]quinazolin-5-one"", 'InChI=1/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H', 'ALBB-028246', 'BBL028393', 'STL146385', '6,7-[Imino(1,2-phenylene)]-8,9-dihydro-11H-pyrido[2,1-b]quinazoline-11-one', 'Rutaecarpine', 'Rutaecarpine', '84-26-4']"	287.105862	2.709220000000001	positive	mcebio	pluskal_mce_1D1_B18_id
QRMPRVXWPCLVNI-YYFQZIEXSA-N	QRMPRVXWPCLVNI	C=C1CC2(O)OC3(CC2C(C)C)C(C)CCC13	C=C1C[C@@]2(O)O[C@@]3(C[C@H]2C(C)C)[C@@H](C)CC[C@@H]13	Curcumol	['Curcumol', '4871-97-0', '(-)-Curcumol', '9190RTN07X', 'MFCD00272163', '(3S,3aS,5S,6R,8aS)-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol', '(1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol', '(3S,3aS,5S,6R,8aS)-5-isopropyl-3-methyl-8-methyleneoctahydro-6H-3a,6-epoxyazulen-6-ol', '6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethyl)-, (3S,3aS,5S,6R,8aS)-', 'UNII-9190RTN07X', '5,8-Epoxy-10(14)-guaien-8-ol', '( -)-Curcumol', 'CHEMBL4303567', 'SCHEMBL22404924', 'CHEBI:173719', 'HY-N0104', '( -)-Curcumol, analytical standard', 's2407', 'AKOS022168205', 'CCG-266844', 'NCGC00346607-02', 'AC-34186', 'BS-16857', 'C3439', 'Q-100546', 'Q27271386', '5.BETA.-GUAI-10(14)-EN-8-OL, 5,8-EPOXY-, (-)-', '(3S-(3alpha,3aalpha,5alpha,6alpha,8abeta))-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol', '6H-3A,6-EPOXYAZULEN-6-OL, OCTAHYDRO-3-METHYL-8-METHYLENE-5-(1-METHYLETHYL)-, (3S-(3.ALPHA.,3A.ALPHA.,5.BETA.,6.BETA.,8A.BETA.))-', 'Curcumol', 'Curcumol', '4871-97-0']	236.17763	3.112300000000002	missing	mcebio	pluskal_mce_1D1_B18_id
WIONIXOBNMDJFJ-UHFFFAOYSA-N	WIONIXOBNMDJFJ	COc1c2ccoc2nc2ccccc12	COc1c2ccoc2nc2ccccc12	Dictamnine	['Dictamnine', '484-29-7', 'Dictamine', '4-Methoxyfuro[2,3-b]quinoline', 'Furo[2,3-b]quinoline, 4-methoxy-', 'CCRIS 1583', 'Dictamnine;Dectamine', 'C12H9NO2', 'Furo(2,3-b)quinoline, 4-methoxy-', 'CHEBI:4512', 'HQZ3798D0A', '4-methoxyfuro(2,3-b)quinoline', 'BRN 0176932', 'UNII-HQZ3798D0A', 'Diktaminin', 'Dectamine', 'Dictamnine,(S)', 'Spectrum_000597', 'DICTAMNINE [MI]', 'SpecPlus_000044', 'Spectrum2_000349', 'Spectrum3_000101', 'Spectrum4_001383', 'Spectrum5_000086', 'Oprea1_134081', 'Oprea1_294767', 'BSPBio_001682', 'KBioGR_001706', 'KBioSS_001077', 'SPECTRUM100541', '4-27-00-02030 (Beilstein Handbook Reference)', 'CHEMBL22533', 'DivK1c_006140', 'SPBio_000417', 'SCHEMBL1760700', 'DTXSID0041012', 'KBio1_001084', 'KBio2_001077', 'KBio2_003645', 'KBio2_006213', 'KBio3_000802', '4-Methoxy-furo[2,3-b]quinoline', 'HMS3561L11', '4-Methoxyfuro[2,3-b]quinoline #', 'HY-N0849', 'CCG-38624', 'MFCD00221742', 's9292', 'AKOS006274709', 'CS-3267', 'SDCCGMLS-0066336.P001', 'NCGC00095429-01', 'NCGC00095429-02', 'AC-34014', 'AS-56194', 'FT-0686595', 'NS00094611', 'VU0243862-3', 'A871921', 'SR-05000002442', 'Q-100537', 'SR-05000002442-1', 'BRD-K29178788-001-01-2', 'Q27106403', 'A14857', 'Dictamnine; Dectamine', 'Dictamnine', 'Dictamine', '484-29-7']	199.063329	1.6703499999999998	positive	mcebio	pluskal_mce_1D1_B18_id
MDFCJNFOINXVSU-JSRYRGFVSA-N	MDFCJNFOINXVSU	COCC12CCC(OC)C34C5CC6(O)C(OC)C(O)C(O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2	COC[C@@]12CCC(OC)C34C(C(C(OC)[C@@H]31)[C@]1(O)[C@@H]3[C@H]4C[C@@](O)([C@@H]3OC(=O)c3ccccc3)[C@@H](OC)[C@@H]1O)N(C)C2	Benzoylhypaconine	['Benzoylhypaconine', '63238-66-4', 'Benzoylhypacoitine', '[(2R,3R,4R,5R,6S,7S,8R,13S,17R)-5,7,8-Trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate', 'Deacetylhypaconitine', '1ST40292', '[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate', 'Benzoylhypaconine', 'Benzoylhypaconine', '63238-66-4']	573.293782	0.661690000000003	both	mcebio	pluskal_mce_1D1_B18_id
GEZHEQNLKAOMCA-RRZNCOCZSA-N	GEZHEQNLKAOMCA	CC(C)=CCCC1(C)C=Cc2c(O)c3c(OC45C(=CC6CC4C(C)(C)OC5(CC=C(C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1	CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1	gambogic acid	"['gambogic acid', '2752-65-0', '(-)-Gambogic Acid', 'Gambogic-acid', 'R-gambogic acid', 'Guttic acid', 'beta-Guttiferin', 'Cambogic acid', 'Guttatic acid', ""B''-Guttiferin"", '8N585K83U2', 'Beta-Guttiferrin', '.beta.-Guttiferin', 'GAMBOGICACID', '(Z)-4-((1S,3aR,5S,11R,14aS)-8-hydroxy-2,2,11-trimethyl-13-(3-methylbut-2-en-1-yl)-11-(4-methylpent-3-en-1-yl)-4,7-dioxo-1,2,5,7-tetrahydro-11H-1,5-methanofuro[3,2-g]pyrano[3,2-b]xanthen-3a(4H)-yl)-2-methylbut-2-enoic acid', 'CHEBI:67521', '|A-Guttilactone', 'UNII-8N585K83U2', '|A-Guttiferin', 'alpha-Gambogic acid', 'GAMBOGIC ACID [MI]', 'CHEMBL555017', 'SCHEMBL16160279', 'GEZHEQNLKAOMCA-RRZNCOCZSA-N', 'DTXSID101029723', 'BCP21539', 'HY-N0087', 'BDBM50366237', 'MFCD16878985', 's2448', 'AKOS024463359', 'CCG-270284', 'CS-1456', 'AC-34804', 'BP-22199', 'Gambogic acid, >=95% (HPLC), powder', 'H10129', 'Q5519727', '(2Z)-2-METHYL-4-((1R,3AS,5S,11R,14AS)-3A,4,5,7-TETRAHYDRO-8-HYDROXY-3,3,11-TRIMETHYL-13-(3-METHYL-2-BUTEN-1-YL)-11-(4-METHYL-3-PENTEN-1-YL)-7,15-DIOXO-1,5-METHANO-1H,3H,11H-FURO(3,4-G)PYRANO(3,2-B)XANTHEN-1-YL)-2-BUTENOIC ACID', '(Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid', '1,5-Methano-1H,3H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-1-crotonic acid, 3a,4,5,7-tetrahydro-8-hydroxy-alpha,3,3,11-tetramethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-, (Z)-', '2-BUTENOIC ACID, 2-METHYL-4-((1R,3AS,5S,11R,14AS)-3A,4,5,7-TETRAHYDRO-8-HYDROXY-3,3,11-TRIMETHYL-13-(3-METHYL-2-BUTEN-1-YL)-11-(4-METHYL-3-PENTEN-1-YL)-7,15-DIOXO-1,5-METHANO-1H,3H,11H-FURO(3,4-G)PYRANO(3,2-B)XANTHEN-1-YL)-, (2Z)-', '3-Iodo-5-nitro (1H)indazole', 'G-250', '(2Z)-2-Methyl-4-[(1R,3aS,5S,11R,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-butenoic acid.', 'gambogic acid', 'Gambogic Acid', '2752-65-0']"	628.303618	5.6879400000000055	both	mcebio	pluskal_mce_1D1_B18_id
BMUACLADCKCNKZ-UHFFFAOYSA-N	BMUACLADCKCNKZ	NC(=O)c1c(N)cc(-c2cscc2)s1	NC(=O)c1c(N)cc(-c2cscc2)s1	SC-514	"['SC-514', '354812-17-2', ""4-Amino-[2,3'-bithiophene]-5-carboxamide"", 'Sc 514', 'SC514', '3-amino-5-thiophen-3-ylthiophene-2-carboxamide', '3-amino-5-(3-thienyl)thiophene-2-carboxamide', '3-amino-5-(thiophen-3-yl)thiophene-2-carboxamide', 'GK 01140', 'C9H8N2OS2', 'CHEMBL193093', '3-amino-5-(3-thiophenyl)-2-thiophenecarboxamide', ""[2,3'-Bithiophene]-5-carboxamide, 4-amino-"", ""(2,3'-Bithiophene)-5-carboxamide, 4-amino-"", 'IKK-2-inhibitor', 'IKK-2 Inhibitor', 'Curator_000007', 'BiomolKI_000076', 'BiomolKI2_000080', '5-(Thien-3-yl)-3-aminothiophene-2-carboxamide', 'Oprea1_591652', 'EU3S753TY9', 'SCHEMBL4082097', 'BDBM26098', 'CHEBI:92464', 'BMUACLADCKCNKZ-UHFFFAOYSA-N', 'DTXSID001257563', 'HMS3413J04', 'HMS3652N12', 'HMS3677J04', 'BCP21098', 'EX-A2157', 's4907', 'AKOS024457548', 'CCG-100680', 'CS-1388', 'SB19543', ""4-amino-2,3'-bithiophene-5-carboxamide"", 'NCGC00163392-01', 'NCGC00163392-12', 'NCGC00163392-13', 'AC-35954', 'AS-16630', 'HY-13802', ""4-Amino[2,3'-bithiophene]-5-carboxamide"", 'FT-0674534', 'SC-514 (GK 01140)', 'SW219322-1', ""4-Amino-[2',3'-bithiophene]-5-carboxamide"", '3-amino-5-(3-thienyl)-2-thiophenecarboxamide', 'H12046', ""4-AMINO-2,3'-BITHIOPHENE-5-CARBOXIMIDE"", '3-Azanyl-5-thiophen-3-yl-thiophene-2-carboxamide', 'A899632', 'BRD-K26373640-001-02-8', 'Q27164200', '4-Amino-[2,3-bithiophene]-5-carboxamide', 'DA-24242', 'SC-514', 'SC-514', '354812-17-2']"	224.007805	1.3423600000000004	positive	mcebio	pluskal_mce_1D1_B18_id
PAYVJEWMAWLKAP-UHFFFAOYSA-N	PAYVJEWMAWLKAP	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(OCCCC(=O)NCCCN=[N+]=[N-])ccc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(OCCCC(=O)NCCCN=[N+]=[N-])ccc2)[nH]4)[nH]3)CC1	Targapremir-210	"['Targapremir-210', '1049722-30-6', 'Targapremir 210', ""N-(3-Azidopropyl)-4-(3-(6-(4-methylpiperazin-1-yl)-1H,3'H-[2,5'-bibenzo[d]imidazol]-2'-yl)phenoxy)butanamide"", 'N-(3-azidopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide', 'CHEMBL5174726', 'SCHEMBL16451138', 'SCHEMBL25014548', 'TGP-210', 'ZRB72230', 'AKOS040742677', ""ButanaMide, N-(3-azidopropyl)-4-[3-[6-(4-Methyl-1-piperazinyl)[2,6'-bi-1H-benziMidazol]-2'-yl]phenoxy]-"", 'HY-15861', 'MS-30543', 'CS-0009412', ""N-(3-Azidopropyl)-4-[3-[6-(4-methyl-1-piperazinyl)[2,6'-bi-1H-benzimidazol]-2'-yl]phenoxy]butanamide"", '4-[3-[5-[5-(4-Methylpiperazine-1-yl)-1H-benzoimidazole-2-yl]-1H-benzoimidazole-2-yl]phenoxy]-N-(3-azidopropyl)butanamide', ""ButanaMide,N-(3-azidopropyl)-4-[3-[6-(4-Methyl-1-piperazinyl)[2,6'-bi-1H-benziMidazol]-2'-yl]phenoxy]-"", 'Targapremir-210', 'Targapremir-210', '1049722-30-6']"	592.30227	3.0407	both	mcebio	pluskal_mce_1D1_B19_id
SWWVFYHSSOWZMF-UHFFFAOYSA-N	SWWVFYHSSOWZMF	CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1	FLI-06	['FLI-06', '313967-18-9', 'cyclohexyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate', 'FLI 06', 'FLI06', 'CHEMBL3604460', 'cyclohexyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate', 'C25H30N2O5', 'Oprea1_143746', 'Oprea1_499413', 'SCHEMBL15536952', 'EX-A294', 'HMS3653A22', 'HMS3886B15', 'BCP09289', 'BDBM50110176', 'MFCD00330996', 's7399', 'AKOS000650664', 'AKOS021985195', 'CCG-269112', 'SB19496', 'NCGC00370923-11', 'AC-33066', 'AS-16463', 'HY-15860', 'FT-0700287', 'SW220073-1', 'EN300-171387', 'A875918', 'SR-01000402899', 'J-690280', 'SR-01000402899-1', 'Cyclohexyl 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3-quinolinecarboxylate', 'Cyclohexyl 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3-quinolinecarboxylate;FLI-06', '1,4,5,6,7,8-Hexahydro-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3-quinolinecarboxylic acid cyclohexyl ester', 'STK368879', 'DA-33626', '1,4,5,6,7,8-Hexahydro-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3-quinolinecarboxylicacidcyclohexylester', '4-(4-Nitrophenyl)-5-oxo-2,7,7-trimethyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acid cyclohexyl ester', 'FLI-06', 'FLI-06', '313967-18-9']	438.215472	4.639380000000004	both	mcebio	pluskal_mce_1D1_B19_id
VFCRKLWBYMDAED-REWPJTCUSA-N	VFCRKLWBYMDAED	CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1	CCC[C@H](N[C@H]1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1	Nirogacestat	['Nirogacestat', '1290543-63-3', 'PF-03084014', 'PF-3084014', '865773-15-5', 'PF 3084014', 'Nirogacestat [USAN]', 'PF 03084014', 'PF3084014', '(S)-2-(((S)-6,8-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino)-N-(1-(2-methyl-1-(neopentylamino)propan-2-yl)-1H-imidazol-4-yl)pentanamide', 'QZ62892OFJ', '(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide', '(2S)-2-{[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino}-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)pentanamide', 'PF-03084014 (PF-3084014)', 'nirogacestatum', 'UNII-QZ62892OFJ', 'PF-3084014;PF-03084014', 'Nirogacestat (USAN/INN)', 'NIROGACESTAT [INN]', 'Z-3181', 'NIROGACESTAT [WHO-DD]', 'GTPL7746', 'CHEMBL1770916', 'SCHEMBL13184754', 'DTXSID60235679', 'EX-A855', 'PF-3084014 (y-secratase)', 'CHEBI:229217', 'HMS3886P21', 'EX-A7114', 'BDBM50458159', 'MFCD19980705', 'NSC754348', 'NSC844187', 's8018', 'AKOS030526383', 'CCG-269609', 'CS-1689', 'DB12005', 'NSC-754348', 'NSC-844187', 'NCGC00378713-01', '(S)-2-((S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-ylamino)-N-(1-(2-methyl-1-(neopentylamino)propan-2-yl)-1H-imidazol-4-yl)pentanamide', '2-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-3-ylamino)-N-(1-(2-methyl-1-(neopentylamino)propan-2-yl)-1H-imidazol-4-yl)pentanamide', 'AC-36191', 'AS-56178', 'HY-15185', 'NS00072228', 'pf-03084014-pf-3084014', 'A11993', 'D10960', 'F17429', 'A910640', 'Nirogacestat (PF-03084014, PF-3084014)', 'Q27088329', 'PF-03084014;PF-3084014;865773-15-5;', '(2S)-2-(((2S)-6,8-DIFLUORO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENYL)AMINO)-N-(1-(2-((2,2-DIMETHYLPROPYL)AMINO)-1,1-DIMETHYLETHYL)-1H-IMIDAZOL-4-YL)PENTANAMIDE', '(S)-2-((S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-3-ylamino)-N-(1-(2-methyl-1-(neopentylamino)propan-2-yl)-1H-imidazol-4-yl)pentanamide', 'N(2)-[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)-L-norvalinamide', 'PENTANAMIDE, 2-(((2S)-6,8-DIFLUORO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENYL)AMINO)-N-(1-(2-((2,2-DIMETHYLPROPYL)AMINO)-1,1-DIMETHYLETHYL)-1H-IMIDAZOL-4-YL)-, (2S)-', 'Pentanamide, 2-((6,8-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl)amino)-N-(1-(2-((2,2-dimethylpropyl)amino)-1,1-dimethylethyl)-1H-imidazol-4-yl)-, (2S)-', 'Pentanamide, 2-[(6,8-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl)amino]-N-[1-[2-[(2,2-dimethylpropyl)amino]-1,1-dimethylethyl]-1H-imidazol-4-yl]-, (2S)', 'PF-3084014; PF-03084014', 'Nirogacestat', 'Nirogacestat', '1290543-63-3']	489.327917	4.296370000000003	positive	mcebio	pluskal_mce_1D1_B19_id
RLGQACBPNDBWTB-UHFFFAOYSA-N	RLGQACBPNDBWTB	CCCCCCCCCCCCCCCC[N+](C)(C)C	CCCCCCCCCCCCCCCC[N+](C)(C)C	cetrimonium	['cetrimonium', 'Cetyltrimethylammonium', 'HEXADECYLTRIMETHYLAMMONIUM', 'Cetyltrimethylammonium cation', 'Hexadecyltrimethylammonium ion', 'Trimethylhexadecylammonium', 'Cetyltrimethylammonium ion', 'CETYL-TRIMETHYL-AMMONIUM', '6899-10-1', 'Cetrimonum', 'Cetrimonium ion', 'N,N,N-Trimethyl-1-hexadecanaminium', 'Cetrimonium cation', 'N,N,N-trimethylhexadecan-1-aminium', '1-Hexadecanaminium, N,N,N-trimethyl-', 'trimethylhexadecylammonium ion', 'Ammonium, hexadecyltrimethyl-', 'Hexadecyltrimethylammonium cation', 'CHEBI:39561', 'Z7FF1XKL7A', 'Cetrimonium (DCF)', 'UNII-Z7FF1XKL7A', 'PB-300', 'BRN 1772803', 'cetriminium', '4-04-00-00819 (Beilstein Handbook Reference)', 'MLS001333620', 'hexadecyl(trimethyl)azanium', '16A', 'SMR000875294', 'hexadecyl(trimethyl)azanium;hydroxide;hydrate', 'Centrimonium bromide', 'Spectrum_001432', 'Spectrum2_000430', 'Spectrum3_001157', 'Spectrum4_000766', 'Spectrum5_001619', 'bmse000717', 'Epitope ID:159248', 'hexadecyl(trimethyl)ammonium', 'SCHEMBL48763', 'BSPBio_002713', 'CETRIMONIUM [WHO-DD]', 'KBioGR_001152', 'KBioSS_001912', 'DivK1c_000209', 'SPBio_000420', 'CHEMBL1183605', 'DTXSID3047978', 'BDBM58941', 'KBio1_000209', 'KBio2_001912', 'KBio2_004480', 'KBio2_007048', 'KBio3_002213', 'cid_24982469', 'NINDS_000209', 'RLGQACBPNDBWTB-UHFFFAOYSA-N', 'hexadecyl-trimethyl-azanium chloride', 'DB01718', 'IDI1_000209', 'NCGC00164283-03', 'NCGC00164283-04', 'NCGC00164283-05', 'cetyl(trimethyl)ammonium;hydroxide;hydrate', 'SBI-0052907.P002', 'NS00006894', 'Hexadecanaminium, N,N,N-trimethyl-, chloride', 'hexadecyl(trimethyl)ammonium;hydroxide;hydrate', 'D07664', 'AB00053818_08', 'AB00053818_09', 'Q5065700', 'InChI=1/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+', 'Hexadecyltrimethylammonium hydroxide hydrate', '57-09-0', 'Cetrimonium (bromide)', 'Cetrimonium bromide', 'Cetyltrimethylammonium bromide', 'Hexadecyltrimethylammonium bromide', 'CTAB', 'Bromat', 'CETAB', 'Centimide', 'Ctmab', 'Acetoquat CTAB', 'Cee dee', 'Cetyl trimethyl ammonium bromide', 'Hexadecyl trimethyl ammonium bromide', 'Trimethylcetylammonium bromide', 'Cetaflon', 'Cetavlon', 'Lauroseptol', 'Lissolamine', 'Pollacid', 'Quamonium', 'Suticide', 'Cetarol', 'Micol', 'Cetrimide bp', 'Lissolamine A', 'Cetavlon bromide', 'Lissolamin V', 'Hexadecyltrimethylammoniumbromide', 'N-Cetyltrimethylammonium bromide', 'Cycloton V', 'Cirrasol OD', 'Softex KW', 'Cetrimonii bromidum', 'Bromuro de cetrimonio', 'N,N,N-trimethylhexadecan-1-aminium bromide', 'Trimethylhexadecylammonium bromide', 'Bromure de cetrimonium', 'N-HEXADECYLTRIMETHYLAMMONIUM BROMIDE', '(1-Hexadecyl)trimethylammonium bromide', 'Palmityltrimethyl ammonium bromide', 'N,N,N-Trimethyl-1-hexadecanaminium bromide', 'N,N,N-Trimethylcetylammonium bromide', '1-Hexadecanaminium, N,N,N-trimethyl-, bromide', 'cetrimoniumbromide', 'hexadecyl(trimethyl)azanium;bromide', 'N-Hexadecyl-N,N,N-trimethylammonium bromide', 'CHEBI:3567', 'hexadecyltrimethylazanium bromide', 'Sumquat 6030', '1-Hexadecyltrimethylammonium bromide', 'NSC-32927', 'L64N7M9BWR', 'cetyl trimethylammonium bromide', 'CHEMBL307346', 'DTXSID5037028', 'Hexadecyl-trimethyl-ammonium; bromide', 'NCGC00164283-01', 'Cetrimida', 'n-HexadecyltriMethyl-d3-aMMoniuM BroMide', 'n-HexadecyltriMethylaMMoniuM-d42 BroMide', 'Mical', 'Cirrasol-OD', 'HEXADECYL-D33 TRIMETHYLAMMONIUM BROMIDE', 'Bromat (VAN)', '1-Hexadecanaminium, N,N,N-tri(methyl-d3)-, bromide', 'Micol (VAN)', 'DTXCID3017028', 'Caswell No. 167', 'Lissolamine V (VAN)', 'Cetavlex', 'Cradocap', 'Zetrimid', 'Cetrimide [INN:BAN:JAN]', 'Cetyltrimethylammonium (bromide);Hexadecyltrimethylammonium (bromide);CTAB', 'Cetrimonio bromuro', 'Cetrimonio bromuro [DCIT]', 'Cetrimonium bromide [INN]', 'C19H42BrN', 'CAS-57-09-0', 'CTABR', 'Palmityltrimethylammonium bromide', 'Cetrimonii bromidum [INN-Latin]', 'SR-05000001830', 'EINECS 200-311-3', 'Bromure de cetrimonium [INN-French]', 'Bromuro de cetrimonio [INN-Spanish]', 'MFCD00011772', 'NSC 32927', 'cetyltrimethylammoniumbromide', 'UNII-L64N7M9BWR', 'EPA Pesticide Chemical Code 069117', 'Cetrimonium Bromide (CTAB)', 'AI3-12209', 'cetyl N', 'Hexadecanyltrimethylammonium bromide', 'hexadecyl(trimethyl)azanium bromide', 'Cetrimonium bromide [INN:BAN:NF]', 'hexadecyl(trimethyl)ammonium bromide', 'Ammonium, hexadecyltrimethyl-, bromide', 'Epitope ID:116869', 'UNII-24QSH2NL8N', 'EC 200-311-3', 'SCHEMBL4377', '24QSH2NL8N', 'cetyltrimethyl ammonium bromide', 'cetyltrimethyl-ammonium bromide', 'SPECTRUM1503200', 'Cetrimonium bromide (NF/INN)', 'cetyl trimethyl-ammonium bromide', 'CETRIMONIUM BROMIDE [MI]', 'HMS500K11', 'RHODAQUAT M-242B/99', 'hexadecyl-trimethylammonium bromide', 'N,N-Trimethylcetylammonium bromide', 'CETRIMONIUM BROMIDE [INCI]', 'HMS1922G21', 'HMS2092L22', 'HMS3652J19', 'Pharmakon1600-01503200', 'CETRIMONIUM BROMIDE [VANDF]', 'RONACARE CETRIMONIUM BROMIDE', 'CETRIMONIUM BROMIDE [MART.]', 'hexadecyl-trimethyl ammonium bromide', 'HY-B1260', 'NSC32927', 'Tox21_112096', 'Tox21_300853', 'CCG-39968', 'CETRIMONIUM BROMIDE [USP-RS]', 'CETRIMONIUM BROMIDE [WHO-DD]', 'NSC758401', 's4242', 'ScintiGest™ Tissue Solubilizer', 'STL477543', 'AKOS015915119', 'Tox21_112096_1', 'CS-4893', 'JC10039', 'NSC-758401', 'SB40734', 'Hexadecyltrimethylammonium bromide, 99%', 'N,N-Trimethyl-1-hexadecanaminium bromide', 'NCGC00095012-01', 'NCGC00095012-02', 'NCGC00164283-07', 'NCGC00254756-01', 'AS-11739', 'BP-30064', 'N-Hexadecyl-N,N-trimethylammonium bromide', 'WLN: 16K1&1&1 &Q &E', 'Hexadecyltrimethylammonium bromide, >=98%', '1-Hexadecanaminium,N,N-trimethyl-, bromide', 'DB-050366', 'FT-0652251', 'FT-0655369', 'H0081', 'SW220088-1', 'EN300-99610', 'A16438', 'D03454', 'Hexadecyltrimethylammonium bromide, AR, >=99%', 'A831309', 'Q416077', 'Hexadecyltrimethylammonium bromide, >=96.0% (AT)', 'Hexadecyltrimethylammonium bromide, BioXtra, >=99%', 'Q-200821', 'SR-05000001830-1', 'SR-05000001830-3', 'Hexadecyltrimethylammonium bromide, analytical standard', '1-Hexadecanaminium, N,N,N-trimethyl-, bromide (1:1)', 'Z2417556873', 'Hexadecyltrimethylammonium bromide, BioUltra, >=99.0% (AT)', 'Hexadecyltrimethylammonium bromide, for ion pair chromatography', 'Hexadecyltrimethylammonium bromide, for molecular biology, >=99%', 'Hexadecyltrimethylammonium bromide, Vetec(TM) reagent grade, 96%', 'Cetrimonium bromide, United States Pharmacopeia (USP) Reference Standard', 'Hexadecyltrimethylammonium bromide, BioUltra, for molecular biology, >=99.0% (AT)', 'Hexadecyltrimethylammonium bromide, puriss. p.a., matrix substance for MALDI-MS', 'CTAB; Cetyltrimethylammonium (bromide); Hexadecyltrimethylammonium (bromide)', 'cetrimonium', 'Cetrimonium (bromide)', '57-09-0']	284.331177	6.173900000000007	positive	mcebio	pluskal_mce_1D1_B19_id
ARGKVCXINMKCAZ-UZRWAPQLSA-N	ARGKVCXINMKCAZ	COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1	COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1	Neohesperidin	"['Neohesperidin', '13241-33-3', 'Hesperetin-7-neohesperidoside', 'Hesperetin 7-O-neohesperidoside', 'OA5C88H3L0', '(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one', 'CHEBI:59016', 'NSC 31048', '(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one', '(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside', '4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-', 'NSC-31048', 'Neohesperidin, >=90%', '(2S)-NEOHESPERIDIN', 'NEOHESPERIDIN [INCI]', 'UNII-OA5C88H3L0', 'SCHEMBL121675', 'NEOHESPERIDIN [USP-RS]', 'CHEMBL506398', 'FEMA NO. 4799', 'DTXSID60927668', 'ARGKVCXINMKCAZ-UZRWAPQLSA-N', 'Neohesperidin, analytical standard', 'HY-N0101', 'EINECS 236-216-9', 'AKOS015899387', 'CS-6413', 'BRN 0074945', 'SMP1_000209', '1ST40166', 'AS-75238', 'XH161790', 'C09806', '5-18-05-00219 (Beilstein Handbook Reference)', 'Q18609455', '8-HYDROXYQUINOLINE-2-CARBOXALDEHYDE8-QUINOLYLHYDRAZONE', 'Neohesperidin, United States Pharmacopeia (USP) Reference Standard', '(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2,3-dihydro-7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-', '4H-1-BENZOPYRAN-4-ONE, 7-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, (2S)-', '4H-1-BENZOPYRAN-4-ONE, 7-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, (S)-', '4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-', ""FLAVANONE, 3',5,7-TRIHYDROXY-4'-METHOXY-, 7-(2-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE)"", 'MFCD16661259', '(s)-a-d-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)', 'Neohesperidin', 'Neohesperidin', '13241-33-3']"	610.18977	-3.578069999999993	both	mcebio	pluskal_mce_1D1_B19_id
VIZXMHCBZLGUET-UHFFFAOYSA-N	VIZXMHCBZLGUET	Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1	Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1	Gualenic acid	['Gualenic acid', '16915-32-5', '3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid', '1-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-', '5-Isopropyl-3,8-dimethylazulene-1-sulfonic acid', 'GR01836V0K', 'UNII-GR01836V0K', 'sodium-gualenate', '1,4-dimethyl-7-isopropylazulene-3-sulfonic acid', 'SCHEMBL2734180', 'GUALENIC ACID [WHO-DD]', 'CHEMBL1852533', 'DTXSID10168665', 'CHEBI:135153', 'EN300-25302803', '3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonic acid', 'Q27279235', 'Guaiazulene sulfonate', 'J3.564.993J', '6223-35-4', 'Sodium gualenate', 'Sodium 5-isopropyl-3,8-dimethylazulene-1-sulfonate', 'Sodium guaiazulene-3-sulfonate', 'Sodium Gualenate [INN]', 'Sodium guaiazulenesulfonate', 'Sodium guaiazulene sulfonate', 'Sodium 7-isopropyl-1,4-dimethylazulene-3-sulfonate', 'Azulene sulfonate sodium', 'Oristar sgs', 'Guaiazulenesulfonate sodium', 'Azunol ST', 'Soluble guaiazulene', '1-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-, sodium salt', '1,4-DIMETHYL-7-ISOPROPYLAZULENE-3-SULFONATE SODIUM SALT', 'Guaiazulene 3-sulfonate sodium salt', 'GUAIAZULENE SOLUBLE', 'Sodium guaiazulenesulphonate', 'Sodium 1,4-dimethyl-7-isopropylazulene-3-sulfonate', 'Sodium 5-isopropyl-3,8-dimethyl-1-azulene sulfonate', 'sodium;3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate', '19WSH095WP', 'Sodium guaiazulene-3-sulphonate', '1-AZULENESULFONIC ACID, 5-ISOPROPYL-3,8-DIMETHYL-, SODIUM SALT', 'Azupromin', 'Natrii gualenas', 'Sodium gualenate (INN)', 'Azulen SN', 'Gualenato sodidico', 'Gualenate de sodium', 'Gualenato sodico', 'Sodium guiazulene sulfonate', 'C15H17NaO3S', 'Natrii gualenas [INN-Latin]', 'CCRIS 3781', 'Gualenato sodico [INN-Spanish]', 'Gualenate de sodium [INN-French]', 'EINECS 228-309-8', 'Guajazulen-3-sulfonsaeure, natriumsalz', 'UNII-19WSH095WP', 'Natrium 7-isopropyl-1,4-dimethyl-3-azulensulfonat', 'SodiumAzulenesulfonate', 'Azunol ST (TN)', '3,8-Dimethyl-5-(1-methylethyl)-1-azulenesulfonic acid sodium salt', 'MLS006010128', 'SCHEMBL1648769', 'AZULENE SULPHONATE SODIUM', 'CHEMBL1837010', 'DTXSID40211279', 'Sodium 3,8-dimethyl-5-(1-methylethyl)-1-azulenesulfonate', 'SODIUM GUALENATE [MART.]', 'SODIUM GUALENATE [WHO-DD]', 'HY-B2191', 'Guaiazulenesulfonic Acid Sodium Salt', '3,8-Dimethyl-5-(1-methylethyl)-1-azulenesulfonic acid, sodium salt', 'MFCD00866167', 'AKOS015904358', 'AKOS022172033', 'CCG-267469', 'CS-7928', 'AS-14102', 'SMR003520030', 'SODIUM GUAIAZULENE SULFONATE [INCI]', 'GUAIAZULENE 3-SULPHONATE SODIUM SALT', 'FT-0652132', 'S0976', 'D02075', 'F17343', 'GUAIAZULENE 3-SULFONATE SODIUM SALT [MI]', 'A833656', 'EN300-18567290', 'Sodium5-isopropyl-3,8-dimethylazulene-1-sulfonate', 'Q27252130', 'sodium 3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonate', 'Z3241251094', 'SODIUM 1,4-DIMETHYL-7-ISOPROPYLAZULENE-3-SULPHONATE', 'SODIUM 3-METHYL-5-ISOPROPYL-8-METHYLAZULENESULFONATE', 'SODIUM 5-ISOPROPYL-3,8-DIMETHYL-1-AZULENESULFONATE', 'SODIUM 5-ISOPROPYL-3,8-DIMETHYL-1-AZULENESULPHONATE', 'SODIUM 7-ISOPROPYL-1,4-DIMETHYLAZULENE-3-SULPHONATE', '5-Isopropyl-3,8-dimethylazulene-1-sulfonic Acid Sodium Salt', '7-Isopropyl-1,4-dimethyl-azulene-3-sulfonic Acid Sodium Salt', 'SODIUM 3-METHYL-5-ISOPROPYL-8-METHYLAZULENESULPHONATE', 'SODIUM 5-ISOPROPYL-3,8-DIMETHYL-1-AZULENE SULPHONATE', '1-AZULENESULFONIC ACID, 3,8-DIMETHYL-5-(1-METHYLETHYL)-, SODIUM SALT (1:1)', 'Gualenic acid', 'Sodium gualenate', '6223-35-4']	278.097665	3.126180000000001	positive	mcebio	pluskal_mce_1D1_B19_id
RTZKSTLPRTWFEV-UHFFFAOYSA-N	RTZKSTLPRTWFEV	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)Cc1cc3c(OCO3)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)Cc1cc3c(OCO3)c(OC)c1-2	Schisandrin B	"['Schisandrin B', '61281-37-6', 'CHEMBL479488', 'Schizandrin-B;Wuweizisu-B;gamma-Schisandrin', '3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene', 'S(-) Schisandrin B', 'Schizandrin-B', ""1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole"", '|A-Schisandrin', 'S(-) Wuweizisu B', 'Gamma-Schisandrin ,(S)', 'SCHEMBL3380716', 'DTXSID60976772', 'GLXC-19128', 'HMS3652I13', 'BCP30085', 'HY-N0089', 'BDBM50341711', 'AKOS015897166', 'CCG-208607', 'CS-3659', 'NCGC00163663-01', '1ST40208', 'FT-0775855', 'Schisandrin B; Wuweizisu-B; gamma-Schisandrin', 'SR-05000002175', 'Q-100707', 'SR-05000002175-2', '(5S,6S,7S,13aS)-5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3] benzodioxole-5,6-diol 5-Benzoate', ""1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydro-11H-benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole"", 'Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole,5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer', 'Schizandrin B', 'DB-050290', 'DB-055235', 'γ-Schisandrin; Wuweizisu B', 'Schisandrin B', 'Schisandrin B', '61281-37-6']"	400.188589	1.2236000000000005	positive	mcebio	pluskal_mce_1D1_B19_id
PAFLSMZLRSPALU-UHFFFAOYSA-N	PAFLSMZLRSPALU	O=C(O)C(O)Cc1cc(O)c(O)cc1	O=C(O)C(O)Cc1cc(O)c(O)cc1	23028-17-3	"['23028-17-3', '3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid', '3,4-Dihydroxyphenyllactic acid', '3-(3,4-dihydroxyphenyl)lactic acid', '(Rac)-Salvianic acid A', 'Benzenepropanoic acid, alpha,3,4-trihydroxy-', 'NA8H56YM3K', 'CHEBI:17807', '2-Hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid', 'Sodium Danshensu', '3-(3,4-dihydroxyphenyl)-2-hydroxy-propanoic acid', 'a-Hydroxyhydrocaffeic acid', 'UNII-NA8H56YM3K', 'Dan shen suan A;Salvianic acid A', 'Danshensuan A', 'Benzenepropanoic acid, a,3,4-trihydroxy-', 'alpha-Hydroxyhydrocaffeate', 'alpha-Hydroxyhydrocaffeic acid', 'SCHEMBL829784', '(+/-)-DAN SHEN SU', 'CHEMBL3392011', 'DANSHENSU, (+/-)-', 'DTXSID10865081', '3-Ethoxy-5-fluorophenylboronicacid', 'AKOS032948319', 'DL-b-(3,4-Dihydroxyphenyl)lactic acid', '.ALPHA.-HYDROXYDIHYDROCAFFEIC ACID', 'DL-beta-(3,4-Dihydroxyphenyl)lactic acid', 'HY-113145', 'CS-0062272', 'FT-0696736', '2-Hydroxy-3-(3,4-dihydroxyphenyl)propanoate', 'C01207', 'EN300-1855882', '3-(3, 4-dihydroxyphenyl)-2-hydroxypropanoic acid', 'Q27102635', 'beta-(3,4-dihydroxylphenyl)-alpha-hydroxylpropionic acid', '3-(3,4-DIHYDROXYPHENYL)LACTIC ACID DL-.BETA.-(3,4-DIHYDROXYPHENYL)LACTIC ACID', '3-(3,4-Dihydroxyphenyl)lactate', '227782-88-9', '67920-52-9', 'Danshensu (sodium salt)', 'Danshensu sodium salt', 'sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate', 'sodium;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate', 'Sodium Danshensu;(+/-)-DanShenSu sodium sal', 'Sodium-Danshensu', '81075-52-7', 'SCHEMBL3331027', 'Benzenepropanoic acid, a,3,4-trihydroxy-, monosodium salt', 'HMS3656O15', 'BCP28293', 'HY-N0106', 'MFCD07781415', 's2401', 'AKOS025401681', 'CCG-266719', 'CS-5678', 'AC-24422', 'AS-70348', 'sodium 3-(3,4-dihydroxyphenyl)-dl-lactate', 'FT-0689318', 'SW219284-1', ""3-(3',4'-Dihydroxyphenyl)lactic acid sodium salt"", '( inverted exclamation markA)-DanShenSu sodium sal', '( inverted exclamation markA)-DanShenSu sodium salt', 'Sodium 3-(3,4-dihydroxyphenyl)-DL-lactate, analytical standard', 'Sodium Danshensu; (±)-DanShenSu sodium sal', '23028-17-3', 'Danshensu (sodium salt)', '67920-52-9']"	198.052823	-0.8937300000000001	missing	mcebio	pluskal_mce_1D1_B19_id
FEBLZLNTKCEFIT-VSXGLTOVSA-N	FEBLZLNTKCEFIT	CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	FLUOCINOLONE ACETONIDE	"['FLUOCINOLONE ACETONIDE', '67-73-2', 'Synalar', 'Fluonid', 'Synamol', 'Synandone', 'Coriphate', 'Dermalar', 'Flucinar', 'Fluovitif', 'Flupollon', 'Percutina', 'Radiocin', 'Retisert', 'Synandrone', 'Tefunote', 'Jellin', 'Localyn', 'Sinalar', 'Synemol', 'Synotic', 'Synsac', 'Fluocet', 'Omniderm', 'Derma-smoothe/fs', 'Synalar-HP', 'Fluotrex', 'Localyn Syntex', 'Cortiplastol', 'Prodermin', 'Iluvien', 'Fs Shampoo', 'Flucort', 'Capex', 'Fluocinolonacetonidum', 'Fluocinolone 16,17-acetonide', 'Dermatin (steroid)', 'Fluzon', '6alpha-Fluorotriamcinolone acetonide', 'Fluocinoloni acetonidum', 'RS-1401 AT', 'Acetonide de fluocinolone', 'Oto-synalar', 'Acetonida de fluocinolona', 'Fluocinolone (Acetonide)', 'RS 1401AT', 'Flucinolone acetonide', 'Fluocinoloni acetonidum [INN-Latin]', 'NSC-92339', 'Fluocinolide (acetate)', 'CCRIS 3250', 'Dermotic', '6alpha,9alpha-Difluoro-16alpha-hydroxyprednisolone 16,17-acetonide', 'component of Neo-Synalar', 'HSDB 3083', 'Flucort-N', 'UNII-0CD5FD6S2M', 'EINECS 200-668-5', '0CD5FD6S2M', 'NSC 92339', 'Acetonide de fluocinolone [INN-French]', 'YUTIQ', 'Acetonida de fluocinolona [INN-Spanish]', 'DTXSID0040674', 'CHEBI:31623', 'acetonido de fluocinolona', 'Fluocinolone acetonide (Flucort-N)', 'NSC92339', 'MFCD00010525', '6alpha,9-Difluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, cyclic 16,17-acetal with acetone', '6-alpha,9-alpha-Difluoro-16-alpha-hydroxyprednisolone 16,17-acetonide', 'Fluocinolone acetonide intravitreal implant', 'MLS000028545', 'MLS001076276', 'Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-', 'Pregna-1,4-diene-3,20-dione, 6alpha,9-difluoro-11beta,16alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'DTXCID8020674', 'Fluzon (Steroid)', 'Fluzon [Steroid]', 'SMR000058329', 'Fluocinolone acetonide [USAN:USP:INN:JAN]', 'OTOVEL COMPONENT FLUOCINOLONE ACETONIDE', 'Fluocinolone acetonide [DCIT]', 'ILUVIEN COMPONENT FLUOCINOLONE ACETONIDE', 'TRI-LUMA COMPONENT FLUOCINOLONE ACETONIDE', 'FLUOCINOLONE ACETONIDE COMPONENT OF ILUVIEN', 'FLUOCINOLONE ACETONIDE COMPONENT OF OTOVEL', 'OTOVEL COMPONENT OF FLUOCINOLONE ACETONIDE', 'FLUOCINOLONE ACETONIDE COMPONENT OF TRI-LUMA', 'NEO-SYNALAR COMPONENT FLUOCINOLONE ACETONIDE', 'Fluortriamcinolone Acetonide', 'FLUOCINOLONE ACETONIDE COMPONENT OF NEO-SYNALAR', 'Fluocinoloni acetonidum (INN-Latin)', 'FLUOCINOLONE ACETONIDE (MART.)', 'FLUOCINOLONE ACETONIDE [MART.]', '6.alpha.-Fluorotriamcinolone acetonide', 'FLUOCINOLONE ACETONIDE (USP-RS)', 'FLUOCINOLONE ACETONIDE [USP-RS]', 'Acetonide de fluocinolone (INN-French)', 'CAS-67-73-2', 'Acetonida de fluocinolona (INN-Spanish)', 'Retisert (TN)', '(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one', 'Fluocet (TN)', 'Synalar (TN)', 'FLUOCINOLONE ACETONIDE (EP MONOGRAPH)', 'Fluocinolone acetonide (USAN:USP:INN:JAN)', 'FLUOCINOLONE ACETONIDE (USP IMPURITY)', 'FLUOCINOLONE ACETONIDE [EP MONOGRAPH]', 'FLUOCINOLONE ACETONIDE [USP IMPURITY]', 'FLUOCINOLONE ACETONIDE (USP MONOGRAPH)', 'FLUOCINOLONE ACETONIDE [USP MONOGRAPH]', 'Acetonide, Fluocinolone', '6.Alpha.,9-Difluoro', 'Acetonide, Fluortriamcinolone', 'Synalar Ts', 'Flac Otic Oil', 'NCGC00021301-04', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho(2',1':4,5)indeno(1,2-d)(1,3)dioxol-2-one"", ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", '(6alpha,11beta,16alpha)-6,9-Difluoro-11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))pregna-1,4-diene-3,20-dione', '(6alpha,11beta,16alpha)-6,9-Difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', '(6alpha,9alpha,11beta,16beta)-6,9-Difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', 'Fluocinolon acetonid', 'Fluocinolone acetonide; 6?,9-Difluoro-11?,21-dihydroxy-16?,17-(1-methylethylidenedioxy)pregna-1,4-diene-3,20-dione', 'Fluocinoloneacetonide', 'FLAC', 'fluocinolone-acetonide', 'XILAPAK', 'fluocinolone (alcohol)', 'Fluocinolone AcetonideOil', 'Synalar Cream Veterinary', '6.alpha.,17-acetonide', 'Opera_ID_1295', 'F0657', 'CHEMBL989', 'Synalar Solution Veterinary', 'SCHEMBL4795', 'Fluocinolone acetonide - BP', 'FLUOCINONIDE ACETONIDE', '6alpha,9alpha-Difluoro-11beta,16alpha,17alpha,21-tetrahydroxy-1,4-pregnadiene-3,20-dione 16,17-Acetonide', 'Fluocinolone Acetonide Topical', 'Fluocinolone Acetonide 0.01%', 'GTPL7077', 'C05AA10', 'D07AC04', 'S01BA15', 'S02BA08', 'FEBLZLNTKCEFIT-VSXGLTOVSA-N', 'HMS2090I14', 'HMS2230D13', 'HMS3259G12', 'HMS3715J11', 'FLUOCINOLONE ACETONIDE [MI]', 'HY-B0415', 'FLUOCINOLONE ACETONIDE [INN]', 'FLUOCINOLONE ACETONIDE [JAN]', 'Tox21_110869', 'Tox21_302364', 'AC-429', 'AC1069', 'FLUOCINOLONE ACETONIDE [HSDB]', 'FLUOCINOLONE ACETONIDE [USAN]', 's2470', 'FLUOCINOLONE ACETONIDE [VANDF]', 'AKOS015963144', 'Tox21_110869_1', 'CCG-221165', 'DB00591', 'FLUOCINOLONE ACETONIDE [WHO-DD]', 'NC00562', 'Fluocinolone acetonide (JP17/USP/INN)', 'NCGC00021301-06', 'NCGC00255654-01', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", ""4b,12-Difluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'AS-13690', 'BF176452', 'NCI60_042042', 'Fluocinolone Acetonide (anti-inflammatory)', 'FLUOCINOLONE ACETONIDE [GREEN BOOK]', 'Fluocinolone acetonide, analytical standard', 'FLUOCINOLONE ACETONIDE [ORANGE BOOK]', 'Fluocinolone acetonide for system suitability', 'NS00008944', 'D01825', 'AB00383017-10', 'AB00383017_11', 'EN300-7410632', 'Fluocinolone Acetonide Oil, 0.01% (Ear Drops)', 'A853087', 'Q924467', 'SR-01000000109', 'Fluocinolone Acetonide Topical Solution USP, 0.01%', 'SR-01000000109-2', 'W-104704', 'BRD-K94353609-001-21-6', 'difluoro-hydroxy-(2-hydroxyacetyl)-tetramethyl-[?]one', '6.alpha., 9.alpha.-Difluoro-16.alpha.-hydroxyprednisolone 16,17-acetonide', 'Fluocinolone acetonide, European Pharmacopoeia (EP) Reference Standard', 'Fluocinolone acetonide, United States Pharmacopeia (USP) Reference Standard', 'Fluocinolone acetonide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Fluocinolone Acetonide, Pharmaceutical Secondary Standard; Certified Reference Material', 'WLN: T F5 E5 B666 GO IO RV AHTTTT&J A BF CQ E FVIQ H H OF -A&BHO -B&ACEF', ""(2S,6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS)-2,6b-difluoro-7-hydroxy-8b-(2-hydroxyacetyl)-6a,8a,10,10-tetramethyl-6a,6b,7,8,8a,8b,11a,12,12a,12b-decahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4(2H)-one"", '(6a,11b,16a)-6,9-Difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione', '6.alpha.,16.alpha.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, cyclic 16,17-acetal with acetone', '6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha,17-(1-methylethylidenedioxy)pregna-1,4-diene-3,20-dione', 'Fluocinolone acetonide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Pregna-1,20-dione, 6,9-difluoro-11,12-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6.alpha.,11.beta.,16.alpha.)-', 'Pregna-1,20-dione, 6,9-difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)-, (6.alpha.,11.beta.,16.alpha.)-', 'Pregna-1,20-dione, 6,9-difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6.alpha.,11.beta.,16.alpha.)-', 'Pregna-1,20-dione, 6.alpha.,9-difluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'PREGNA-1,4-DIENE-3,20-DIONE, 6,9-DIFLUORO-11,21-DIHYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (6.ALPHA.,11.BETA.,16.ALPHA.)-', 'C24H30F2O6', 'Dermatin', 'FLUOCINOLONE ACETONIDE', 'Fluocinolone (Acetonide)', '67-73-2']"	452.201045	2.366800000000001	both	mcebio	pluskal_mce_1D1_B19_id
AIFCFBUSLAEIBR-UHFFFAOYSA-N	AIFCFBUSLAEIBR	COc1cc(O)c2c(=O)cc(-c3cc(-c4c5oc(-c6ccc(O)cc6)cc(=O)c5c(O)cc4O)c(OC)cc3)oc2c1	COc1cc(O)c2c(=O)cc(-c3cc(-c4c5oc(-c6ccc(O)cc6)cc(=O)c5c(O)cc4O)c(OC)cc3)oc2c1	Ginkgetin	"['Ginkgetin', '481-46-9', ""7,4'-Dimethylamentoflavone"", ""Amentoflavone 7,4'-dimethyl ether"", 'CHEBI:5353', 'HY5EZW8269', '5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-2-(4-hydroxyphenyl)-', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-', '5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '5,7-dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'Spectrum_001932', 'Spectrum2_000054', 'Spectrum3_001727', 'Spectrum4_001610', 'Spectrum5_000339', 'UNII-HY5EZW8269', 'BSPBio_003374', 'KBioGR_001959', 'KBioSS_002476', 'SCHEMBL888410', 'SPBio_000207', 'jm5b01461, Compound 89', 'KBio2_002469', 'KBio2_005037', 'KBio2_007605', 'KBio3_002594', 'DTXSID70197416', 'BDBM429271', 'HY-N0889', 'LMPK12040003', 'MFCD09970948', 'AKOS015896770', 'CS-3727', ""Ginkgetin 7''-O-beta-D-glucopyranoside"", '5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-2-(4-hydroxyphenyl)chromen-4-one', 'AC-35029', 'MS-30254', 'FT-0686623', 'Q-100523', 'BRD-K92123432-237-02-8', 'Q27089352', ""3''',8-Biflavone, 4',5,5'',7-tetrahydroxy-4''',7''-dimethoxy-"", ""4''',5,5'',7''-tetrahydroxy-4',7-dimethoxy-(3'->8'')-biflavone"", 'Ginkgetin', 'Ginkgetin', '481-46-9']"	566.121297	2.7684200000000008	both	mcebio	pluskal_mce_1D1_B19_id
OZLPUNFFCJDMJD-UHFFFAOYSA-N	OZLPUNFFCJDMJD	CC[N+](CC)(CC)CCOc1c(OCC[N+](CC)(CC)CC)c(OCC[N+](CC)(CC)CC)ccc1	CC[N+](CC)(CC)CCOc1c(OCC[N+](CC)(CC)CC)c(OCC[N+](CC)(CC)CC)ccc1	Triethylgallamine	"['Triethylgallamine', '7006-17-9', 'Lopac G-8134', 'UNII-VYJ027LZ05', 'Flaxedil', 'VYJ027LZ05', 'Gallamine triiodoethylate', 'CHEMBL360055', ""Ethanaminium, 2,2',2''-(benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethyl-"", 'Gallamine iodide', ""2,2',2''-(1,2,3-Benzenetriyltrisoxy)tris(N,N,N-triethylethanaminium)"", '2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium', 'Triiodoethylate de gallamine', ""2,2',2''-(benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethylethan-1-aminium)"", 'CAS-65-29-2', 'NCGC00163245-01', 'gallamine-triethiodide', 'Gallamine Triethiiodide', 'Spectrum_000823', 'Prestwick0_000157', 'Prestwick1_000157', 'Prestwick2_000157', 'Prestwick3_000157', 'Spectrum2_001078', 'Spectrum3_000439', 'Spectrum4_000561', 'Spectrum5_000748', 'Lopac G 8134', 'Lopac-G-8134', 'Lopac0_000550', 'BSPBio_000294', 'BSPBio_002058', 'GTPL356', 'KBioGR_000962', 'KBioSS_001303', 'DivK1c_000650', 'SPBio_001096', 'SPBio_002233', 'BPBio1_000324', 'DTXSID5048392', 'SCHEMBL12638600', 'CHEBI:94609', 'KBio1_000650', 'KBio2_001303', 'KBio2_003871', 'KBio2_006439', 'KBio3_001278', 'NINDS_000650', 'HMS2089F21', 'BDBM50149891', 'CCG-204640', 'IDI1_000650', 'NCGC00015482-01', 'NCGC00015482-02', 'NCGC00015482-03', 'NCGC00015482-04', 'NCGC00015482-05', 'NCGC00015482-16', 'NCGC00162183-01', 'SBI-0050533.P004', 'AB00053799', 'NS00069351', 'AB00053799-08', 'AB00053799-09', 'AB00053799_10', 'AB00053799_11', 'L001056', 'Q27077765', '2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethylammonium', '2-[2,6-bis(2-triethylammonioethoxy)phenoxy]ethyl-triethyl-azanium', '2-[2,6-bis(2-triethylazaniumylethoxy)phenoxy]ethyl-triethylazanium', ""2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium)"", ""2,2'',2''''-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]"", 'Benzkurin', 'Gallamin triethiodide', 'Gallamone triethiodide', '65-29-2', 'Gallamine Triethiodide', 'Benzcurine iodide', 'Remyolan', 'Syncurarine', 'Pirolakson', 'Sincurarine', 'Gallaflex', 'Parexyl', 'Pyrolaxon', 'Relaxan', 'Retensin', 'Tricuran', 'Gallamini triethiodidum', 'Miowas G', 'Gallamine-3ETI', 'Fourneau 2559', 'HL 8583', 'RP 3697', '(v-Phenenyltris(oxyethylene))tris(triethylammonium) triiodide', 'DTXSID5023089', 'F 2559', 'Gallamoni jodidum', '2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium;triiodide', 'Gallaminii iodidum', '(v-Phenenyltris(oxyethylene))tris(triethylammoniumiodide)', '(v-Phenenyltris(oxyethylene))tris(triethylammonium iodide)', 'NSC-102690', 'Q3254X40X2', 'Gallaminum triaethjodidum', 'Gallaminum triaethoiodatum', ""2,2',2''-(benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethylethan-1-aminium) iodide"", '3697 R.P.', 'DTXCID303089', 'Gallamine triethiodide [INN]', 'Gallamina triodoetilato', 'Gallamina triodoetilato [DCIT]', 'Triethiodure de gallamine', ""2,2',2''-(Benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethylethanaminium) iodide"", 'Gallamini triethiodidum [INN-Latin]', 'Flaxedil (TN)', 'Triiodoethylate de gallamine [French]', 'Triethiodure de gallamine [INN-French]', 'Triethioduro de galamina [INN-Spanish]', 'HSDB 3229', 'Triethioduro de galamina', 'SR-01000075317', 'EINECS 200-605-1', 'NSC 102690', '1,2,3-Tris(diethylaminoethoxy)benzene triethiodide', '1,2,3-Tris(2-diethylaminoethoxy)benzene triethiodide', '[v-Phenenyltris(oxyethylene)]tris[triethylammonium] triiodide', '1,2,3-Tri(beta-diethylaminoethoxy)benzene triethiodide', 'Gallamine triethiodide (USP)', '1,2,3-Tris(2-triethylammonium ethoxy)benzene triiodide', '1,2,3-Tris(2-diethylaminoethoxy)benzene tris(ethyliodide)', 'Pyrogallol 1,2,3-(diethylaminoethyl ether) trisethyl iodide', 'Tri(beta-diethylaminoethoxy)-1,2,3-benzene tri-iodoethylate', 'Triiodoethylate of tri(diethylaminoethyloxy)-1,2,3-benzene', 'UNII-Q3254X40X2', 'Pyrogallol 1,2,3-(diethylaminoethyl ether) tris(ethyliodide)', 'Ammonium, (v-phenenyltris(oxyethylene))tris(triethyl-, triiodide', 'Gallamine triethiodide [USP:INN]', 'Triiodure de tri(beta-triethylammoniumethoxy)-1,2,3 benzene [French]', 'Tri(iodoethylate) de tri (beta diethylaminoethoxy)-1,2,3 benzene [French]', 'Prestwick_237', ""2,2',2''-(1,2,3-Benzenetriyltris(oxy))tris(N,N,N-triethylethanaminium) triiodide"", ""Ethanaminium, 2,2',2''-(1,2,3-benzenetriyltris(oxy))tris(N,N,N-triethyl)-, triiodide"", ""Ethanaminium, 2,2',2''-(1,2,3-benzenetriyltris(oxy))tris(N,N,N-triethyl-, triiodide"", 'Triiodure de tri(beta-triethylammoniumethoxy)-1,2,3 benzene', 'Ammonium, (v-phenenyltris(oxyethylene)tris(triethyl-, triiodide', 'Tri(iodoethylate) de tri (beta diethylaminoethoxy)-1,2,3 benzene', '3.697 R.P.', 'G 8134', ""Ethanaminium, 2,2',2'-(1,2,3-benzenetriyltris(oxy))tris(N,N,N-triethyl)-, triiodide"", 'CHEMBL1200993', 'HMS502A12', 'Gallamine triethiodide (Flaxedil)', 'HMS1568O16', 'HMS2091H09', 'HMS2095O16', 'HMS3261N21', 'HMS3656G04', 'HMS3712O16', 'HMS3884B21', 'GALLAMINE TRIETHIODIDE [MI]', 'HY-B0416', 'Tox21_112040', 'Tox21_500550', 'CCG-40105', 'GALLAMINE TRIETHIODIDE [HSDB]', 's2471', 'GALLAMINE TRIETHIODIDE [VANDF]', 'AKOS026749935', 'GALLAMINE TRIETHIODIDE [MART.]', 'Tox21_112040_1', 'DB00483', 'GALLAMINE TRIETHIODIDE [WHO-DD]', 'GALLAMINE TRIETHIODIDE [WHO-IP]', 'LP00550', ""2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium) triiodide"", 'NCGC00015482-07', 'NCGC00093937-01', 'NCGC00261235-01', 'AS-57694', 'GALLAMINE TRIETHIODIDE [ORANGE BOOK]', 'EU-0100550', 'FT-0703297', 'G0554', 'GALLAMINE TRIETHIODIDE [USP IMPURITY]', 'SW196544-3', 'GALLAMINI TRIETHIODIDUM [WHO-IP LATIN]', 'C76041', 'D02292', 'Q3094785', 'SR-01000075317-1', 'SR-01000075317-3', 'SR-01000075317-6', 'W-104798', 'Z1546616201', 'Gallamine triethiodide, European Pharmacopoeia (EP) Reference Standard', 'Gallamine triethiodide, United States Pharmacopeia (USP) Reference Standard', '(2-{2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy}ethyl)triethylazanium triiodide', '6B,7A-DIHYDRO-7H-CYCLOPROP[A]ACENAPHTHYLENE-7-CARBOXYLICACIDETHYLESTER', 'Gallamine triethiodide, >=98% (TLC), powder, muscarinic receptor antagonist', ""ETHANAMINIUM, 2,2',2''-(BENZENE-1,2,3-TRIYLTRIS(OXY))TRIS(N,N,N-TRIETHYL-, TRIIODIDE"", 'Triethylgallamine', 'Gallamine Triethiodide', '65-29-2']"	510.461822	4.065270000000005	missing	mcebio	pluskal_mce_1D1_B20_id
OJOBTAOGJIWAGB-UHFFFAOYSA-N	OJOBTAOGJIWAGB	COc1cc(C(C)=O)cc(OC)c1O	COc1cc(C(C)=O)cc(OC)c1O	Acetosyringone	"['Acetosyringone', '2478-38-8', ""3',5'-Dimethoxy-4'-hydroxyacetophenone"", '1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone', ""4'-HYDROXY-3',5'-DIMETHOXYACETOPHENONE"", 'Acetosyringenin', 'Acetosyringon', 'Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-', '3,5-Dimethoxy-4-hydroxyacetophenone', ""Acetophenone, 4'-hydroxy-3',5'-dimethoxy-"", '1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one', 'MFCD00008748', '4-hydroxy-3,5-dimethoxyacetophenone', ""4-Hydroksy-3',5'-dwumetoksyacetofenon"", 'Acetophenone, 3,5-dimethoxy-4-hydroxy-', 'CHEBI:2404', '866P45Y84S', 'CCRIS 7286', 'EINECS 219-610-5', 'BRN 1966119', '4-acetylsyringol', 'UNII-866P45Y84S', ""4-Hydroksy-3',5'-dwumetoksyacetofenon [Polish]"", '4-Hydroxy-3,5-dimethoxyacetophennone', 'Spectrum_001915', 'SpecPlus_000955', 'Spectrum2_000429', 'Spectrum3_001115', 'Spectrum4_001953', 'Spectrum5_000695', '1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone', 'bmse000576', 'bmse010032', 'SCHEMBL15511', 'BSPBio_002850', 'KBioGR_002389', 'KBioSS_002457', 'SPECTRUM300610', 'MLS002207209', 'DivK1c_007051', '4-acetyl-2,6-dimethoxyphenol', 'SPBio_000418', 'CHEMBL224146', 'DTXSID2062454', 'KBio1_001995', 'KBio2_002450', 'KBio2_005018', 'KBio2_007586', 'KBio3_002070', 'Phenol, 4-acetyl-2,6-dimethoxy', 'CCG-39967', 's4955', 'AKOS005258861', ""3',5-Dimethoxy-4'-hydroxyacetophenone"", 'CS-W010600', 'HY-W009884', 'SDCCGMLS-0066948.P001', 'NCGC00095819-01', 'NCGC00095819-02', ""3', 5'-dimethoxy-4'-hydroxyacetophenone"", 'MS-20205', 'SMR000112388', 'SY049152', 'A5075', 'D2666', 'FT-0634308', 'NS00010763', '1-(3,5-dimethoxy-4-oxidanyl-phenyl)ethanone', ""3',5'-Dimethoxy-4'-hydroxyacetophenone, 97%"", ""4'-Hydroxy-3',5'-dimethoxyacetophenone, 97%"", 'EN300-112111', 'F20446', ""3',5'-DIMETHOXY-4'-HYDROXY-ACETOPHENONE"", 'A817490', 'Q906309', 'SR-05000002436', 'A1-00327', 'SR-05000002436-1', 'W-107282', 'BRD-K66643401-001-02-4', 'BRD-K66643401-001-04-0', 'Z1255450019', '3 inverted exclamation marka,5 inverted exclamation marka-Dimethoxy-4 inverted exclamation marka-hydroxyacetophenone', '4 inverted exclamation mark -Hydroxy-3 inverted exclamation mark ,5 inverted exclamation mark -dimethoxyacetophenone', 'InChI=1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H', 'BBL101364', 'STL555160', 'DB-022069', 'Acetosyringone', 'Acetosyringone', '2478-38-8']"	196.073559	0.1700599999999999	positive	mcebio	pluskal_mce_1D1_B20_id
ZAKOWWREFLAJOT-CEFNRUSXSA-N	ZAKOWWREFLAJOT	CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C	CC(=O)Oc1c(C)c2c(O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2)c(C)c1C	Vitamin E acetate	"['Vitamin E acetate', 'alpha-Tocopherol acetate', '58-95-7', 'Tocopherol acetate', 'Alfacol', 'D-alpha-tocopherol acetate', 'D-ALPHA-TOCOPHERYL ACETATE', 'Ecofrol', 'Contopheron', 'Tofaxin', 'Econ', 'Ephynal acetate', '(+)-alpha-Tocopherol acetate', 'Tokoferol acetate', 'Evipherol', 'Tocopherex', 'Tocophrin', 'Erevit', 'Gevex', 'Tocopheryl acetate', 'alpha-Tocopheryl acetate', 'Combinal E', 'Epsilan-M', 'E-Toplex', 'E-Ferol', 'Endo E Dompe', 'Spondyvit', 'Copherol 1250', 'Covitol 1100', 'Covitol 1360', 'Vitamin Ealpha acetate', 'Vitamin E acetate, d-', 'Nanotopes', 'Simmyungsaengmosu', 'NatAc', 'Tinoderm E', 'DL-alpha-Tocopheryl acetate', 'Fertilvit', 'Natur-E granulate', 'Lutavit E 50', 'Ephynal', 'Juvela', '(+)-alpha-Tocopheryl acetate', 'CCRIS 4389', '(R,R,R)-alpha-Tocopheryl acetate', 'EINECS 200-405-4', 'UNII-A7E6112E4N', '52225-20-4', 'D-alpha tocoferil acetate', ""(2R,4'R,8'R)-alpha-Tocopheryl acetate"", 'A7E6112E4N', 'DL-alpha-Tocopherylacetate', 'd-Alpha Tocopheryl Acetate', ""alpha-Tocopherol acetate, (2R,4'R,8'R)-"", 'MFCD00072052', 'RRR-alpha-tocopheryl acetate', '(+)-alfa-tocopherol acetate', 'alpha-tocopheryl acetate, D-', 'DTXSID1031096', 'CHEBI:32321', '9E8X80D2L0', 'alpha-Tocopherylis acetas', 'D-|A-Tocopherol acetate', 'MFCD00072042', 'T-3376', 'd-Vitamin E acetate', 'Tocopheryl Acetate, d-Alpha', 'NCGC00166253-02', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-cromanyl acetate, (+)-', '6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (+)-', '6-Cromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (+)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate', 'DTXCID601356', 'alpha-Tocopherol acetate, all rac', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (2R-(2*(4R*,8R*)))-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, [2R-[2R*(4R*,8R*)]]-', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl acetate, (2R-(2*(4R*,8R*)))-', 'DTXSID3021356', 'DL-alpha-Tocopherylacetate (Vitamin E acetate)', 'D-.alpha.-Tocopherol acetate', 'ALPHA-TOCOPHEROL ACETATE, D-', 'ALPHA-TOCOPHEROL ACETATE. D-', 'Vectan (TN)', 'NSC 755840', 'NSC-755840', '[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, acetate, (2R)-', 'DL--Tocopherol acetate', 'J24.807J', 'SMR000857327', 'CAS-52225-20-4', 'O-Acetyl-alpha-tocopherol', '.alpha.-Tocopheryl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, 6-acetate, (2R)-', 'D-.alpha.-Tocopheryl acetate', '(+)-.alpha.-Tocopherol acetate', '(+)-.alpha.-Tocopheryl acetate', 'DTXCID60196594', 'a-tocopherol acetate', '(R,R,R)-.alpha.-Tocopheryl acetate', 'DL-alpha-Tocopherylacetate (Vitamin E acetate) 10 microg/mL in Acetonitrile', '(R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl acetate', 'EINECS 231-710-0', '(+)-|A-Tocopherol acetate', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (2R-(2R*(4R*,8R*)))-', 'Tocopheryl acetate,alpha', 'Vitamin E Acetate (D-form)', 'Tocopheryl acetate, D-alpha-', 'Alpha Tocopheryl Acetate', 'D-ALPHA TOCOFERIL ACETATE (MART.)', 'D-ALPHA TOCOFERIL ACETATE [MART.]', 'UNII-9E8X80D2L0', 'BRN 0097512', ""(2R,4'R,8'R)-.alpha.-Tocopheryl acetate"", '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, acetate, (2R)-rel-', 'Tocopherolacetate, alpha-', '54-22-8', 'Tocopherol acetate [JAN]', 'Tocopherol acetate (JP17)', 'CHEMBL1047', 'SCHEMBL22298', 'MLS001335985', 'MLS001335986', 'DL-ALPHA-TOCOPHEROLACETATE', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate #', 'EC 231-710-0', 'HMS2230C20', ""(2R,4'R,8'R)-alpha-Tocopherol acetate"", '[2R-[2R*(4R,8R*)]]-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol acetate', '5-17-04-00169 (Beilstein Handbook Reference)', 'Acetate, Tocopherol', 'Tox21_111491', 'Tox21_111564', 'Tox21_113467', 'Tox21_303444', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate', 'AKOS025117621', 'Tox21_113467_1', 'D--Tocopherol acetate', '.ALPHA.-TOCOPHEROL ACETATE, D-', 'CAS-58-95-7', 'NCGC00095255-08', 'NCGC00166253-01', 'NCGC00257504-01', 'AS-13784', 'alpha Tocopherol Acetate', 'd alpha Tocopheryl Acetate', 'DL-alpha-Tocopherol acetate, >=96% (HPLC)', 'DL-alpha-Tocopherol acetate, 50% powder form', '6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate', 'D01735', 'DL-alpha-Tocopherol acetate, analytical standard', 'DL-alpha-Tocopherol acetate, EP/USP/FCC grade', '[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] acetate', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-b- enzopyran-6-ol, acetate', 'Q-201933', 'Vitamin E acetate (unlabeled)', 'W-109259', 'VITAMIN E ALPHA ACETATE', 'ECA8C22F-B5D3-4B88-A9B7-AF6C600001BB', '(+)- alpha -Tocopherol acetate', 'DL-alpha-Tocopherol acetate, tested according to Ph.Eur.', 'TOCOPHERYL ACETATE,D-ALPHA', 'HY-B1278', 'TOCOPHERYL ACETATE [WHO-DD]', 'Vitamin E acetate, unspecified form', 'TOCOPHERYL ACETATE, alpha, D-', 's3681', 'Vitamin E (alpha tocopherol acetate)', 'Alpha Tocopheryl Acetate, United States Pharmacopeia (USP) Reference Standard', 'alpha-Tocopherol acetate, European Pharmacopoeia (EP) Reference Standard', 'DL-alpha-Tocopherol acetate, certified reference material, TraceCERT(R)', 'CCG-269474', 'DB14002', '(+)-alpha-Tocopherol acetate, BioReagent, suitable for insect cell culture, ~1360 IU/g', '.ALPHA.-TOCOPHEROL ACETATE. D-', 'Tocopheryl Acetate, a, Pharmaceutical Secondary Standard; Certified Reference Material', '.ALPHA.-TOCOPHEROL ACETATE [MI]', 'TOCOPHERYL ACETATE, .ALPHA., D-', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate', 'all-rac-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate', 'All-rac-alpha-tocopheryl acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'ALPHA TOCOPHERYL ACETATE (USP-RS)', 'RRR-ALPHA-TOCOPHERYL ACETATE [FCC]', 'TOCOPHERYL ACETATE,D-ALPHA [VANDF]', 'CS-0013056', 'NS00002261', 'T2322', 'VITAMIN E (ALPHA-TOCOPHERYL ACETATE)', 'A11606', 'D70796', 'alpha-TOCOPHEROL ACETATE, UNSPECIFIED FORM', 'EN300-7398027', 'A865381', 'Q364160', 'Z2681891483', 'BioReagent, suitable for insect cell culture, ~1360 IU/g', 'Vitamin E acetate (dimethyl-13C2, acetyl-13C2, 99%; dimethyl-D6, 98%)', '(+)-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANOL ACETATE', '(2R-(2R*(4R*,8R*)))-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRI-DECYL)-2H-1-BENZOPYRAN-6-OL ACETATE', '2H-1-Benzopyran-6-ol,3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-,acetate, (2R)-', '7695-91-2', 'DL-alpha tocopheryl acetate', '(+-)-alpha-Tocopherol acetate', '.alpha.-Tocopherol acetate', 'CCRIS 6054', 'EINECS 257-757-7', 'C13202', 'C31H52O3', '1406-70-8', 'Copherol 12250', 'd-|ATocopheryl Acetate', 'O-Acetyl-|A-tocopherol', 'AC1L3BMH', 'vitamin E acetate, (2R-(2R*(4R*,8R*)))-isomer', 'DL-|A-Tocopheryl acetate', 'vitamin E acetate, ((2R*(4R*,8R*))-(+-))-isomer', 'AC1Q1PB2', '(+)-|A-Tocopheryl Acetate', 'all-rac-|A-Tocopheryl acetate', '(R,R,R)-|A-Tocopheryl Acetate', '(2R*(4R*,8R*))-(1)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate,(2R*(4R*,8R*))-(+-)-', 'ZINC4172337', 'LS-245', 'FT-0624407', ""(2R,4'R,8'R)-|A-Tocopherol Acetate"", ""(2R,4'R,8'R)-|A-Tocopheryl Acetate"", 'LS-39402', 'LS-53371', 'SC-16401', 'SC-18242', 'DSSTox_CID_1356', 'J10308', 'DSSTox_RID_76104', 'DSSTox_RID_78863', 'DSSTox_GSID_21356', 'DSSTox_GSID_31096', 'D-alpha-Tocopheryl acetate, 97%', 'MolPort-003-928-528', 'DL-alpha-Tocopheryl acetate, 98%', '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol acetate', '(+-)-alpha-Tocopherol Acetateacid ester', '(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol 6-Acetate', '[2R*(4R*,8R*)]-()-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate', '133-80-2', '2H-1-benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate,', '2H-1-Benzopyran-6-ol,3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-,6-acetate, (2R)-', 'AK176402', 'UNII-WR1WPI7EW8 component ZAKOWWREFLAJOT-CEFNRUSXSA-N', '12741-00-3', '1407-18-7', '26243-95-8', 'DL-α-Tocopherol acetate', 'Vitamin E acetate', 'DL-α-Tocopherol acetate', '52225-20-4']"	472.391646	7.91630000000001	missing	mcebio	pluskal_mce_1D1_B20_id
FHFYDNQZQSQIAI-UHFFFAOYSA-N	FHFYDNQZQSQIAI	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	Pefloxacin	['Pefloxacin', '70458-92-3', 'Pefloxacine', 'Pefloxacino', 'Pefloxacinum', 'PFLX', 'Pefloxacinium', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'AM-725', '1589 RB', 'EU-5306', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', 'EU 5306', 'Pefloxacinium mesylate', 'CHEBI:50199', '2H52Z9F2Q5', '3-Quinolinecarboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-', '3-Quinolinecarboxylic acid,1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-', '1589-RB', 'Pefloxacin [INN-French]', 'Pefloxacinum [INN-Latin]', 'Pefloxacino [INN-Spanish]', 'PERFLOXACIN', '1584RB', 'Labocton', 'MLS001049009', 'SMR000273037', 'SR-01000356843', 'Pefloxacin (USAN/INN)', 'SMR000387024', 'EINECS 274-611-8', 'BRN 0567618', 'Pefloxacin [USAN:INN:BAN]', 'UNII-2H52Z9F2Q5', 'CCRIS 8210', 'Pefloxacin,(S)', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-methyl-1-piperazinyl)-3-quinolinecarboxylic acid', '1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'BAS 00463355', 'PEFLOXACIN [MI]', 'PEFLOXACIN [INN]', 'Spectrum2_000034', 'Spectrum3_001971', 'PEFLOXACIN [USAN]', '1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo', '3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-', 'PEFLOXACIN [WHO-DD]', 'Oprea1_063677', 'Oprea1_546341', 'SCHEMBL34292', 'BSPBio_003571', 'MLS000713556', 'MLS006011797', 'SPBio_000127', 'CHEMBL267648', 'cid_119525', 'DTXSID3048493', 'BDBM57936', 'GTPL12411', 'KBio3_002945', 'FHFYDNQZQSQIAI-UHFFFAOYSA-N', 'HMS1613E05', 'HMS2090H09', 'HMS3713G04', 'BCP20511', 'HY-B0147', 'MFCD00865015', 'AKOS000280245', 'CCG-111464', 'CS-1961', 'DB00487', 'NCGC00177986-04', 'VS-01991', 'SBI-0206758.P001', 'FT-0630798', 'NS00002648', 'VU0243371-6', 'D02306', 'P-1198', 'AB00600922-12', 'AB00600922-14', 'AB00600922_15', 'AB00600922_16', 'EN300-18563416', 'Pefloxacin, Antibiotic for Culture Media Use Only', 'Q2601859', 'SR-01000356843-1', 'SR-01000356843-6', 'BRD-K55034111-001-02-0', 'BRD-K55034111-066-02-3', 'BRD-K55034111-066-07-2', 'F5577-0091', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-methylpiperazinyl)quinoline-3-carboxylic Acid', '1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1- piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-ethyl-6-fluoro-4-keto-7-(4-methylpiperazino)quinoline-3-carboxylic acid;mesylic acid', '1-ETHYL-6-FLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-QUINOLINE-3-CARBOXYLICACID', '1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate', '1-ethyl-6-fluoranyl-7-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid;methanesulfonic acid', '1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid;methanesulfonic acid', '1228182-51-1', 'BBL008795', 'STK169677', 'DB-055417', '1-Ethyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carbo', '70458-95-6', 'Pefloxacin (mesylate)', 'Pefloxacin mesylate', 'Pefloxacin methanesulfonate', 'Pegfilgrastim', 'pefloxacin mesilate', 'PEFLOXACINE MESYLATE', 'Pefloxacin mesylate [USAN]', '41 982 RP', '208265-92-3', '5IAD0UV3FH', 'NSC-758944', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid', 'DTXSID8045935', 'Pefloxacinium mesylate dihydrate', 'NCGC00095159-01', '41-982-RP', 'Pefloxacin mesylate (USAN)', '3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, monomethanesulfonate', '3-Quinolinecarboxylic acid,1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-,monomethanesulfonate', 'DTXCID6025935', 'CHEBI:50194', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfonic acid (1:1)', 'CAS-70458-95-6', '1589 mR.B.', 'EINECS 274-613-9', 'UNII-5IAD0UV3FH', '3-Carboxy-1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxoquinoline monomethanesulphonate', '1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid, monomethanesulfonate', 'MLS001401444', 'SCHEMBL135085', 'SPECTRUM1505305', 'CHEMBL1428564', 'HY-B0147A', 'HMS1922B14', 'HMS2051H19', 'HMS2093B03', 'HMS2267K05', 'HMS3393H19', 'HMS3655C18', 'Pharmakon1600-01505305', 'BCP07819', 'PEFLOXACIN MESILATE [MART.]', 'Tox21_111458', 'CCG-39994', 'NSC758944', 'PEFLOXACIN MESILATE [WHO-DD]', 's1855', 'AKOS015918261', 'Tox21_111458_1', 'CS-1962', 'NC00228', 'NSC 758944', 'NCGC00095159-02', 'NCGC00177986-02', 'AC-13996', 'AS-16015', '5-AMINO-1H-INDOLE-3-CARBOXYLICACID', 'DB-055418', 'FT-0630799', 'FT-0673546', 'SW197608-3', 'D02307', 'PEFLOXACIN METHANESULFONATE ANHYDROUS [MI]', 'Q-201538', 'SR-01000356843-5', 'Q27121975', 'Pefloxacin mesylate, Antibiotic for Culture Media Use Only', '1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-(4-METHYL-1-PIPERAZINYL)-4-OXO-3-QUINOLINECARBOXYLIC MESILATE', '1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-(4-METHYL-1-PIPERAZINYL)-4-OXO-3-QUINOLINECARBOXYLIC MESYLATE', '1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid monomethanesulfonate', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid', '3-QUINOLINECARBOXYLIC ACID, 1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-(4-METHYL-1-PIPERAZINYL)-4-OXO-, MONOMETHANESULPHONATE', 'Pefloxacin', 'Pefloxacin (mesylate)', '70458-95-6']	333.14887	1.6466499999999995	both	mcebio	pluskal_mce_1D1_B20_id
RAYQKHLZHPFYEJ-UHFFFAOYSA-N	RAYQKHLZHPFYEJ	COc1c(OC)c(OC)c2oc(=O)ccc2c1	COc1c(OC)c(OC)c2oc(=O)ccc2c1	Dimethylfraxetin	['Dimethylfraxetin', '6,7,8-Trimethoxycoumarin', '6035-49-0', 'Fraxidin Methyl Ether', '6,7,8-trimethoxychromen-2-one', 'Fraxetin dimethyl ether', '6,7,8,-trimethoxycoumarin', 'CHEMBL253551', '6,7,8-Trimethoxy-2H-chromen-2-one', '6,7,8-Trimethoxycoumarin;Fraxetin dimethyl ether', 'Di-O-methylfraxetin', '2H-1-Benzopyran-2-one, 6,7,8-trimethoxy-', 'KBio1_001126', 'Spectrum_000635', 'SpecPlus_000086', '2H-Benzopyran-2-one, 6,7,8-trimethoxy-', 'Spectrum2_000357', 'Spectrum3_000111', 'Spectrum4_001392', 'Spectrum5_000124', 'BSPBio_001722', 'KBioGR_001744', 'KBioSS_001115', 'SPECTRUM100572', 'DivK1c_006182', 'SPBio_000453', 'SCHEMBL2464275', 'CHEBI:93172', 'KBio2_001115', 'KBio2_003683', 'KBio2_006251', 'KBio3_000862', 'DTXSID00209112', 'RAYQKHLZHPFYEJ-UHFFFAOYSA-N', 'HMS3749G11', 'HY-N0085', 'BDBM50428439', 'CCG-38632', 'MFCD00145039', 'AKOS016009536', '6,7,8-trimethoxy-1-benzopyran-2-one', 'CS-7783', 'SDCCGMLS-0066335.P001', 'NCGC00095436-01', 'NCGC00095436-02', 'NCGC00179059-01', 'AC-34018', 'MS-23367', 'FT-0688280', 'SR-05000002478', 'SR-05000002478-1', 'BRD-K66944906-001-01-8', 'Q27164894', 'InChI=1/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H', 'A14655', '6,7,8-Trimethoxycoumarin; Fraxetin dimethyl ether', 'Dimethylfraxetin', 'Dimethylfraxetin', '6035-49-0']	236.068473	0.9030400000000004	positive	mcebio	pluskal_mce_1D1_B20_id
BBDAGFIXKZCXAH-CCXZUQQUSA-N	BBDAGFIXKZCXAH	N=c1ccn2c(n1)OC1C(O)C(CO)OC12	N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12	ANCITABINE	"['ANCITABINE', 'Cyclocytidine', '31698-14-3', ""2,2'-Anhydrocytidine"", 'Ancytabine', ""2,2'-Cyclocytidine"", 'Anhydrocytidine', 'Anhydroara C', 'Ancitabine [INN]', 'Ancitabinum', 'Ancitabina', ""2,2'-Anhydroarabinosylcytosine"", 'Cyclo-C', ""2,2'-O-Cyclocytidine"", 'DO2D32W0VC', ""(2R,3R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-6-imino-6H-furo(2',3';4,5)oxazolo(3,2-a)pyrimidine-2-methanol"", 'DTXSID6020357', 'CHEBI:74838', 'NCGC00159322-02', ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-ol"", 'DTXCID40357', 'MLS001173324', 'Ancitabinum [INN-Latin]', 'Ancitabina [INN-Spanish]', ""O(sup 2),2'-Cyclocytidine"", 'CAS-31698-14-3', 'CCRIS 2757', 'NSC145668', 'SMR000538927', 'UNII-DO2D32W0VC', 'OCTD', ""2,2'-anhydro-AraC"", 'NSC129220', 'ANCITABINE [MI]', ""O(2,2')-cyclocytidine"", ""2,2'-Anhydro-L-cytidine"", 'SCHEMBL8708', ""2,2'-Anhydro-(beta-D-arabinofuranosyl)cytidine"", 'ANCITABINE [WHO-DD]', 'Cyclocytidine hydrochloride;Cyclo-CMP hydrochloride;Cyclo-C', ""6H-Furo(2',3':4,5)oxazolo(3,2-a)pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, (2R-(2alpha,3beta,3abeta,9abeta))-"", 'cid_25050', 'CHEMBL1412614', 'BDBM58407', 'HY-N0093A', 'HMS2090A16', 'TNP00125', 'Tox21_111571', 'Tox21_301815', 'AKOS025312528', 'SMP1_000022', 'NCGC00017239-01', 'NCGC00159322-04', 'NCGC00159322-05', 'NCGC00159322-06', 'NCGC00255140-01', ""6H-Furo(2',3':4,5)oxazolo(3,2-alpha)pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, stereoisomer"", '4,5)oxazolo(3,2-a)pyrimidine-2-methanol', 'CS-0013321', 'AB00430480-02', ""2,2'-anhydro-1-(beta-D-arabinofuranosyl)cytosine"", ""2,2'-Anhydro-1-.beta.-D-arabinofuranosylcytosine"", 'EN300-19740102', 'W-202309', 'BRD-K67536197-003-11-4', 'Q27144950', ""(2R,3R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-6-imino-6H-furo(2',3'"", ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-3-ol"", '(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[[?]:[?]]oxazolo[[?]]pyrimidin-3-ol', '(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[1,2][1,3]oxazolo[3,4-a]pyrimidin-3-ol;hydrochloride', '(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol;hydrochloride', '(2R,3R,3aS,9aR)-6-azanylidene-2-(hydroxymethyl)-2,3,3a,9a-tetrahydrofuro[1,2][1,3]oxazolo[3,4-a]pyrimidin-3-ol;hydrochloride', '(2R,3R,3aS,9aR)-6-imino-2-methylol-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol', '(2R,3R,3aS,9aR)-6-imino-2-methylol-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol;hydrochloride', '(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0,2,6]dodeca-8,11-dien-5-ol', '(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol', ""[2R-(2alpha,3beta,3abeta,9abeta)]-2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-6H-furo[2',3':4,5]pxazolo[3,2-a]pyrimidine-2-methanol"", '10212-25-6', '(-)-Cyclocytidine hydrochloride', 'ACT03227', 'Ancitabine (hydrochloride)', 'Cyclocytidine hydrochloride', 'ANCITABINE HYDROCHLORIDE', ""2,2'-O-Cyclocytidine hydrochloride"", 'Cyclo-cmp hydrochloride', 'OCTD hydrochloride', 'Ancitabin hydrochlorid', 'ancitabine HCl', 'Cyclocytidine HCl', ""2,2'-Anhydrocytarabine hydrochloride"", ""2,2'-Anhydroaracytidine hydrochloride"", 'NSC-145668', ""2,2'-Anhydro-1-beta-D-arabinofuranosylcytosine hydrochloride"", 'Ancitabine hydrochloride [JAN]', ""2,2'-Anhydroarabinosylcytosine hydrochloride"", ""2,2'-Cyclocytidine hydrochloride"", 'CHEBI:74843', ""2,2'-Anhydrocytidine hydrochloride"", '3T6920M469', ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-3,3a,6,9a-tetrahydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-3-ol hydrochloride"", 'Ancitabine hydrochloride (JAN)', 'Ancitabin HCl', 'Ancitabin hydrochloride', 'EINECS 233-515-6', ""2,2'-Cyclocytidine, monohydrochloride"", 'NSC 145668', ""O-2,2'-Cyclocytidine monohydrochloride"", 'UNII-3T6920M469', 'MFCD00012636', ""2,2'-Anhydro-1beta-D-arabinofuranosylcytosine hydrochloride"", ""1beta-D-Arabinofuranosylcytosine, 2,2'-anhydro-, hydrochloride"", ""1-beta-D-Arabinofuranosylcytosine, 2,2'-anhydro-, hydrochloride"", ""Cytosine, 1-beta-D-arabinofuranosyl-2,2'-anhydro-, hydrochloride"", ""Cytosine, 1beta-D-arabinofuranosyl-2,2'-anhydro-, hydrochloride"", 'SCHEMBL98180', 'MLS000766878', 'MLS001032024', 'MLS006011603', 'NSC 145668 HCl', 'CHEMBL1255937', 'HY-N0093', ""2,2'-cyclocytidine monohydrochloride"", 'ANCITABINE HYDROCHLORIDE [MI]', 's1973', 'AKOS015896930', 'AC-8697', 'CCG-267066', 'CS-5313', 'ANCITABINE HYDROCHLORIDE [MART.]', 'ANCITABINE HYDROCHLORIDE [WHO-DD]', ""6H-Furo(2',3':4,5)oxazolo(3,2-a)-pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, monohydrochloride, stereoisomer"", ""6H-Furo(2',3':4,5)oxazolo(3,2-a)pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, monohydrochloride, (2R-(2alpha,3beta,3abeta,9abeta))-"", 'AS-12870', 'TL8000113', 'D01651', 'EN300-7400814', 'J-700010', 'Q27144957', 'Z2044737748', ""2,2'-anhydro-(1-beta-D-arabinofuranosylcytosine) hydrochloride"", ""2,2'-anhydro-1-(beta-D-arabinofuranosyl)cytosine hydrochloride"", ""Cyclocytidine hydrochlorine; 2,2''-O-Cyclocytidine  hydrochloride"", ""(2R,3R,3AS,9AR)-2,3,3A,9A-TETRAHYDRO-3-HYDROXY-6-IMINO-6H-FURO(2',3';4,5)OXAZOLO(3,2-A)PYRIMIDINE-2-METHANOL, HYDROCHLORIDE"", ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-ol hydrochloride"", '(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol', ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-3,3a,6,9a-tetrahydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-3-olhydrochloride"", '(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0,2,6]dodeca-8,11-dien-5-ol hydrochloride', 'Cyclocytidine hydrochloride; Cyclo-CMP hydrochloride; Cyclo-C', 'ANCITABINE', 'Ancitabine (hydrochloride)', '10212-25-6']"	225.074956	-1.188350000000001	both	mcebio	pluskal_mce_1D1_B20_id
WZUVPPKBWHMQCE-XJKSGUPXSA-N	WZUVPPKBWHMQCE	Oc1c(O)cc2c(c1)CC1(O)COc3c(ccc(O)c3O)C21	Oc1c(O)cc2c(c1)C[C@@]1(O)COc3c(ccc(O)c3O)[C@@H]21	HEMATOXYLIN	['HEMATOXYLIN', '517-28-2', 'Haematoxylin', 'Hydroxybrazilin', 'Hydroxybrasilin', 'Natural Black 1', 'Hematoxyline', 'Hematoxylin hydrate', '(+)-Hematoxylin', '(+)-haematoxylin', 'Hydroxylrasilin', '1412-19-7', 'YKM8PY2Z55', '(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol', 'CHEBI:5601', 'CHEMBL477197', 'NCI-C55889', 'C.I. 75290', '(6aS,11bR)-6,6a,7,11b-tetrahydroindeno[2,1-c]chromene-3,4,6a,9,10-pentaol', '(6aS,11bR)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol', 'NSC 270085', 'hematoxilina', 'Benz(b)indeno(1,2-d)pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-, cis-(+)-', '(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol', 'cis-(+)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol', 'CCRIS 5916', 'HSDB 4174', 'cid_10603', 'EINECS 208-237-3', 'UNII-YKM8PY2Z55', 'DTXSID8020678', 'Ematossilina', 'NSC-270085', 'Benz(b)indeno(1,2-d)pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-, (6aS,11bR)-', 'rel-(6aS,11bR)-6,6a,7,11b-Tetrahydroindeno[2,1-c]chromene-3,4,6a,9,10-pentaol', '1621-46-1', 'CI 75290', 'HEMATOXYLIN [MI]', 'C.I. Natural Black 1', 'HEMATOXYLIN [HSDB]', 'SCHEMBL19654', 'Hematoxylin (Hydroxybrazilin)', 'Natural Black 1;Haematoxylin', '8005-33-2', 'Hematoxylin (Technical Grade)', 'Haematoxylin (C.I. 75290)', 'WZUVPPKBWHMQCE-XJKSGUPXSA-N', 'HMS3656K13', 'HY-N0116', 'BDBM50263183', 'LMPK12100063', 'MFCD00078111', 's2384', 'AKOS016843524', 'Benz(b)indeno(1,2-d)pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro- (VAN)', 'CCG-267488', 'CS-5341', 'FS-4071', 'Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-,(6aS,11bR)-', 'NCGC00160144-01', 'AC-34747', 'Hematoxylin monohydrate, SAJ special grade', 'SW219095-1', 'C09931', 'Q1146112', 'Hematoxylin, certified by the Biological Stain Commission', 'Hematoxylin, for microscopy (Hist.), indicator (pH 5.0-6.0)', '7,11b-Dihydrobenz[ss]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol', '(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentaol', '7,11bbeta-Dihydrobenz[b]indeno[1,2-d]pyran-3,4,6abeta,9,10(6H)-pentol', 'Natural Black 1; Haematoxylin', 'HEMATOXYLIN', 'Hematoxylin', '517-28-2']	302.079038	-1.1556800000000005	negative	mcebio	pluskal_mce_1D1_B20_id
WXUAQHNMJWJLTG-UHFFFAOYSA-N	WXUAQHNMJWJLTG	CC(CC(=O)O)C(=O)O	CC(CC(=O)O)C(=O)O	2-Methylsuccinic acid	['2-Methylsuccinic acid', 'METHYLSUCCINIC ACID', '498-21-5', 'Pyrotartaric acid', '2-Methylbutanedioic acid', 'Butanedioic acid, methyl-', 'Succinic acid, methyl-', '1,2-Propanedicarboxylic acid', 'Methylbutanedioic acid', '2-methyl-butanedioic acid', 'Butanedioic acid, 2-methyl-', 'Methyl succinic acid', 'H1547KG7UZ', 'NSC-5276', 'MFCD00002659', '2-Methylsuccinicacid', 'CCRIS 6068', 'NSC 5276', 'EINECS 207-857-1', 'UNII-H1547KG7UZ', 'Methylsuccinic acid, 99%', 'DL-METHYLSUCCINIC ACID', '(R)-(+)-MethylsuccinicAcid', 'SCHEMBL105210', '2-methylbutane-1,4-dioic acid', 'DL-METHYLBUTANEDIOIC ACID', 'D,L-2-Methylsuccinic acid, 5', 'DTXSID9025663', 'BDBM85472', 'CHEBI:91315', 'NSC5276', '(+/-)-METHYLSUCCINIC ACID', 'LMFA01170119', 'R,S-2-METHYLBUTANEDIOIC ACID', 's6356', 'AKOS003790959', 'DL-.ALPHA.-METHYLSUCCINIC ACID', '(+/-)-2-METHYLSUCCINIC ACID', 'AB89120', 'CS-W011097', 'HY-W010381', 'J6.105K', 'SB44814', 'AS-17768', 'SY036933', 'SY104041', '(+/-)-.ALPHA.-METHYLSUCCINIC ACID', 'FT-0602059', 'FT-0605228', 'FT-0690327', 'M0430', 'NS00015150', 'BUTANEDIOIC ACID, METHYL-, (+/-)-', 'H11814', 'A827865', 'Q27163205', 'InChI=1/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9', '2-Methylbutanedioicacid', '347840-08-8', 'STK301547', 'DB-007698', 'DB-066620', 'DB-069368', '2-Methylsuccinic acid', '2-Methylsuccinic acid', '498-21-5']	132.042259	0.1817999999999998	negative	mcebio	pluskal_mce_1D1_B20_id
QEEBRPGZBVVINN-BMPKRDENSA-N	QEEBRPGZBVVINN	CC12CCC(O)CC1CCC1C2CCC2(C)C(c3coc(=O)cc3)CCC12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3coc(=O)cc3)CC[C@]12O	bufalin	"['bufalin', '465-21-4', 'CHEBI:517248', '3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide', '3,14-Dihydroxy-bufa-20,22-dienolide', 'U549S98QLW', '5-((3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one', '3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide', '5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one', 'UNII-U549S98QLW', 'Bufalin?', 'NSC-89595', ""Ch'an su"", 'BUF', 'NSC 89595', 'BRN 5141601', 'BUFALIN [MI]', '(3beta,5beta)-3,14-dihydroxybufa-20,22-dienolide', 'BUFALIN [WHO-DD]', 'SCHEMBL165666', 'Bufa-20,22-dienolide, 3,14-dihydroxy-, (3.beta.,5.beta.)-', 'CHEMBL399680', 'Bufa-20,22-dienolide, 3,14-dihydroxy-, (3b,5b)-', 'DTXSID90873563', 'QEEBRPGZBVVINN-BMPKRDENSA-N', 'AMY40632', 'Bufalin: Bufa-20,22-dienolide, 3,14-dihydroxy-, (3b,5b)-,', 'HY-N0877', 'BDBM50584761', 'HSCI1_000110', 'LMST01130001', 's7821', 'AKOS015965454', 'CS-3694', 'SMP2_000290', 'AC-20197', 'AC-34068', 'BS-17080', 'C16922', '5beta-Bufa-20,22-dienolide, 3beta,14-dihydroxy-', 'BRD-K63606607-001-01-8', 'BRD-K63606607-001-02-6', 'Q18379323', '5-beta-BUFA-20,22-DIENOLIDE, 3-beta,14-DIHYDROXY-', 'Bufa-20,22-dienolide, 3,14-dihydroxy-, (3beta,5beta)-', 'Bufa-20,22-dienolide, 3,14-dihydroxy-, (3-beta,5-beta)-', '(3beta,5beta,10alpha,17alpha)-3,14-dihydroxybufa-20,22-dienolide', 'MFCD30207876', 'bufalin', 'Bufalin', '465-21-4']"	386.24571	5.087080000000006	both	mcebio	pluskal_mce_1D1_B20_id
IRQXZTBHNKVIRL-GOTQHHPNSA-N	IRQXZTBHNKVIRL	COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24	COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24	BRUCEANTIN	['BRUCEANTIN', '41451-75-6', 'Bruceantine', 'NSC 165563', 'NSC-165563', 'Bruceantin(NSC165563)', 'S3NW88DI4T', 'MLS002703020', 'CHEBI:3188', 'NSC165563', 'Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))- (9CI)', 'UNII-S3NW88DI4T', 'Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.(E))-', 'Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-', 'BRUCEANTIN [MI]', 'CHEMBL509895', 'SCHEMBL16742407', 'IRQXZTBHNKVIRL-GOTQHHPNSA-N', 'HY-N0840', 'MFCD00866510', 'NCI-165563', 'MS-30048', 'C08749', 'A873054', '2H-3,1-bc]pyran, picras-3-en-21-oic acid deriv.', 'Q27105979', '2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv', 'methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate', 'PICRAS-3-EN-21-OIC ACID, 15-(((2E)-3,4-DIMETHYL-1-OXO-2-PENTEN-1-YL)OXY)-13,20-EPOXY-3,11,12-TRIHYDROXY-2,16-DIOXO-, METHYL ESTER, (11.BETA.,12.ALPHA.,15.BETA.)-', 'Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-', 'Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E]-', '(-)-Bruceantin;NCI165563;NSC165563', '(-)-Bruceantin; NCI165563; NSC165563', 'BRUCEANTIN', 'Bruceantin', '41451-75-6']	548.225762	1.1531000000000002	both	mcebio	pluskal_mce_1D1_B20_id
IRPXADUBAQAOKL-UHFFFAOYSA-N	IRPXADUBAQAOKL	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c2cc1	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c2cc1	642-59-1	"['642-59-1', 'amaranth acid', 'Amaranth S', 'Bordeaux S', 'FD&C Red No. 2', '3-hydroxy-4-[(4-sulphonaphthyl)azo]naphthalene-2,7-disulphonic acid', 'C.I. Food Red 9', '02J7X17ZUQ', 'FD and C Red No. 2', 'Amaranthe', 'Bordeaux', '3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid', 'Aizen Amaranth', 'Amacid Amaranth', 'Amaranth Extra', 'Edicol Amaranth', 'Kayaku Amaranth', 'Maple Amaranth', 'Rakuto Amaranth', 'Acid Amaranth', 'Amaranth Lake', 'Java Amaranth', 'Toyo Amaranth', 'Amaranth A', 'Amaranth B', 'Amaranth R', 'Azorubin S', 'Dolkwal Amaranth', 'Hidacid Amaranth', 'Shikiso Amaranth', 'Takaoka Amaranth', 'Whortleberry Red', 'Calcocid amaranth', 'San-ei Amaranth', 'Amaranth WD', 'Acid Amaranth I', 'Acid Amaranth N', 'Amaranth BPC', 'Amaranth USP', 'Canacert Amaranth', 'Daishiki Amaranth', 'Eurocert Amaranth', 'Fast Red', 'Tertracid Red A', 'Azo rubine S', 'Hispacid Red AM', 'Kiton Rubine S', 'Naphthol Red B', 'Naphthol Red C', 'Naphthol Red O', 'Naphthol Red S', 'Naphthol Red SI', 'Neklacid Red A', 'S-Azo Rubine', 'Acilan Red SE', 'Azo Rubine SF', 'HD Amaranth B', 'Dye Red Raspberry', 'Naphthol Red LZS', 'Solar Red O', 'Victoria Rubine O', 'Cilefa Rubine 2B', 'HD Amaranth Supra', 'Azo Ruby S', 'Acetacid Red 2BR', 'Azo Rubine S.FQ', 'Food red 2', 'Azo Red R', 'Certicol Amaranth S', 'Fruit Red A Geigy', 'Food Red 9', 'Lissamine Amaranth AC', 'Usacert Red No. 2', 'Dye FDC Red 2', 'Hexacert Red No. 2', 'Acid Leather Rubine S', 'D and C Red 2', 'Red Dye No. 2', 'Edicol Supra Amaranth A', 'KCA Foodcol Amaranth A', 'Acid Leather Red I2BW', 'FD and C Red No 2', 'L-Red 3', 'Hexacol Amaranth B Extra', 'Bordeaux S Extra Pure A', 'Amaranth S Specially Pure', 'Raspberry Red For Jellies', 'Victoria rubine O for food', '1302 Red', '1508 Red', '3-Hydroxy-4-((4-sulphonaphthyl)azo)naphthalene-2,7-disulphonic acid', 'L Red Z 3050', 'Naphthol Red S Specially Pure', 'amaranth (FD&C red no. 2)', 'Kayaku Food Colour Red No. 2', 'Amaranthe usp (biological stain)', 'NSC4300', 'Bordeaux S Extra Conc. A.Export', 'C.I. Acid Red 27, trisodium salt', 'Naphthol Red S Conc. Specially Pure', 'NSC215207', 'FD And C Red No. 2-Aluminium Lake', 'E123', 'amarante', 'UNII-02J7X17ZUQ', 'Dye acid red 27', 'EINECS 211-385-1', 'Trisodium salt of 1-(4-sulfo-1-naphthylazo)-2-naphthol-3,6-disulfonic acid', 'FD And C Red 2', 'BIDD:ER0668', 'SCHEMBL108344', 'C.I. Acid red 27, 8CI', 'CHEMBL1408927', 'CHEMBL2365729', 'DTXSID8048367', 'SCHEMBL14739102', 'SCHEMBL14739104', 'SCHEMBL15115352', 'DTXSID30859523', 'C.I. ACID RED 27 FREE ACID', 'C.I. ACID RED 27 (FREE ACID)', 'NCI60_001797', 'NCI60_003995', 'NS00040818', 'NS00079914', 'SR-01000944362', 'SR-01000944362-1', 'W-109588', 'Q27231528', '3-OH-4-[(4-sulphonaphthyl)azo]naphthalene-2,7-disulphonic acid', '1-(4-Sulfo-1-naphthylazo)-2-naphthol-3,6-disulfonic acid, trisodium salt', '1-(4-SULFONAPHTHYLAZO)-2-HYDROXYNAPHTHALENE-3,6-DISULFONIC ACID', ""2-Hydroxy-1, 1'-azonaphthalene-3,6,4'-trisulfonic acid, trisodium salt"", '3-Hydroxy-4-((4-sulfo-1-naphthyl)diazenyl)-2,7-naphthalenedisulfonic acid', '3-hydroxy-4-[(E)-(4-sulfo-1-naphthyl)azo]naphthalene-2,7-disulfonic acid', '{3-Hydroxy-4-[(4-sulfo-1-naphthalenyl)azo]-2,} 7-naphthlenedisulfonic acid, trisodium salt', '{3-Hydroxy-4-[(4-sulfo-1-naphthyl)azo]-2,7-naphthalenedisulfonic} acid, trisodium salt', '2,7-Naphthalenedisulfonic acid, {3-hydroxy-4-[(4-sulfo-1-naphthyl)azo]-,} trisodium salt', '2,7-NAPHTHALENEDISULFONIC ACID, 3-HYDROXY-4-(2-(4-SULFO-1-NAPHTHALENYL)DIAZENYL)-', '3-Hydroxy-4-[(4-sulfo-1-naphthalenyl)azo]-2,7-naphthalenedisulfonic acid, 9CI', '3-Hydroxy-4-[(E)-(4-sulfonato-1-naphthyl)diazenyl]-2,7-naphthalenedisulfonate-', '{3-Hydroxy-4-[(4-sulfo-1-naphthalenyl)azo]-2,} 7-naphthalenedisulfonic acid, trisodium salt', '2, 7-Naphthalenedisulfonic acid, {3-hydroxy-4-[(4-sulfo-1-naphthalenyl)azo]-,} trisodium salt', ""2-Hydroxy-(1,1'-azobisnaphthalene)-3,4',6-trisulfonic acid"", '1-[2-(4-Sulfo-1-naphthyl)hydrazono]-2-oxo-1,2-dihydronaphthalene-3,6-disulfonic acid', '915-67-3', 'Amaranth', 'Acid red 27', 'C.I. Acid Red 27', 'Amaranth (dye)', 'Amaranth Dye', 'FD & C Red No. 2', 'Red No. 2', 'C.I. 16185', 'Amaranth Dye (80%)', 'CI 16185', 'Naphtol rot s.', 'Ci-food red 9', 'FD&C Red 2', 'D&C Red 2', 'Amaranth (e 123)', '37RBV3X49K', 'INS NO.123', 'DTXSID2021232', 'CHEBI:34533', 'C.I.Acid Red 27 (free acid)', 'INS-123', '1-(4-Sulfo-1-naphthylazo)-2-naphthol-3,6-disulfonic acid trisodium salt', 'NSC-4300', '2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-((4-sulfo-1-naphthyl)azo)-, trisodium salt', 'NSC-215207', 'Amaranth red', 'Cranberry Red', 'Azorubine S', 'E-123', 'Amaranth J', 'Amarant [Czech]', 'sodium (E)-3-hydroxy-4-((4-sulfonatonaphthalen-1-yl)diazenyl)naphthalene-2,7-disulfonate', 'Amaranth 85', 'Acid Red 27;Azorubin S;FD & C Red Dye No. 2', 'DTXCID201232', 'L-Rot 3 [German]', 'Amarant', 'Naptholrot S [German]', 'Naptholrot S', 'Acid Leather Red I 2BW', 'trisodium 3-hydroxy-4-[(Z)-(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate', 'Cerven kysela 27 [Czech]', 'Cerven kysela 27', 'CAS-915-67-3', 'EEC No. 123', 'Schultz Nr. 212 [German]', 'Food Red No.2', 'CCRIS 2653', 'HSDB 569', 'Cerven potravinarska 9 [Czech]', 'Schultz Nr. 212', 'Cerven potravinarska 9', 'Bordeaux S Extra Conc. A Export', 'L-Rot 3', 'NCGC00165983-01', 'NSC 4300', 'EINECS 213-022-2', 'MFCD00004076', 'NSC 215207', 'UNII-37RBV3X49K', 'AI3-52541', 'E 123', 'Sodium 3-hydroxy-4-((4-sulfonatonaphthalen-1-yl)diazenyl)naphthalene-2,7-disulfonate', 'Azorubine S (C.I. 16185)', 'Amaranth [USP]', 'AMARANTH [IARC]', 'AKA2', ""2-Hydroxy-1,1'-azonaphthalene-3,6,4'-trisulfonic acid trisodium salt"", 'AMARANTH [MART.]', 'AMARANTH [USP-RS]', '1-(4-Sulpho-1-naphthylazo)-2-naphthol-3,6-disulphonic acid, trisodium salt', ""Trisodium 3-hydroxy-4-(4'-sulphonatonaphthylazo)naphthalene-2,7-disulphonate"", 'Trisodium salt of 1-(4-sulpho-1-naphthylazo)-2-naphthol-3,6-disulphonic acid', 'AKA2 [INCI]', '3-Hydroxy-4-((4-sulfo-1-naphthalenyl)azo)-2,7-naphthalenedisulfonic acid trisodium salt', '3-Hydroxy-4-((4-sulpho-1-naphthalenyl)azo)-2,7-naphthalenedisulphonic acid, trisodium salt', 'AMARANTH DYE [HSDB]', 'Amaranth, analytical standard', 'AMARANTH (AZORUBIN S)', 'B1717 [LANGUAL]', 'AMARANTH (DYE) [MI]', 'ACID RED 27 [INCI]', 'CHEMBL2104005', 'CHEMBL2356737', 'CI 16185 [INCI]', 'Amaranth, Dye content 85-95 %', 'AMY22368', 'SCB-4380', 'Tox21_112280', 'Tox21_202789', 'FD&C RED NO. 2 (DELISTED)', 'AKOS000283077', 'AKOS015902413', '3-Hydroxy-4-((4-sulfo-1-naphthalenyl)azo)-2,7-naphthalenedisulfon- ic acid, trisodium salt', '3-Hydroxy-4-((4-sulfo-1-naphthyl)azo)-2,7-naphthalenedisulfonic acid, trisodium salt', 'trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate', 'NCGC00260335-01', 'FD&C RED NO. 2 (DELISTED) [II]', 'A0583', 'CI-(1975)NO.16185', 'F0138', 'D78436', 'Q421074', 'W-109613', ""TriNa 3-OH-4-(4'-sulphonatonaphthylazo)naphthalene-2,7-disulphonate"", 'trisodium;3-hydroxy-4-[(E)-(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate', '2,7-NAPHTHALENEDISULFONIC ACID, 3-HYDROXY-4-((E)-(4-SULFO-1-NAPHTHALENYL)AZO)-, TRISODIUM SALT', '2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-(4-sulfo-1-naphthalenyl)diazenyl)-, sodium salt (1:3)', '3-HYDROXY-4-(2-(4-SULFO-1-NAPHTHALENYL)DIAZENYL)-2,7-NAPHTHALENEDISULFONIC ACID SODIUM SALT (1:3)', '3-Oxo-3,4-dihydro-4-[2-[4-(sodiosulfo)-1-naphthyl]hydrazono]naphthalene-2,7-disulfonic acid disodium salt', 'TRISODIUM 3-HYDROXY-4-((E)-(4-SULFONATO-1-NAPHTHYL)DIAZENYL)NAPHTHALENE-2,7-DISULFONATE', 'TRISODIUM 3-HYDROXY-4-((E)-(4-SULPHONATO-1-NAPHTHYL)DIAZENYL)NAPHTHALENE-2,7-DISULPHONATE', 'Acid Red 27; Azorubin S; FD & C Red Dye No. 2', '642-59-1', 'Amaranth', '915-67-3']"	537.981058	1.4496000000000002	missing	mcebio	pluskal_mce_1D1_B21_id
HFHDHCJBZVLPGP-RWMJIURBSA-N	HFHDHCJBZVLPGP	OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O	OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	alpha-CYCLODEXTRIN	"['alpha-CYCLODEXTRIN', '10016-20-3', 'Alfadex', 'Cyclomaltohexaose', 'Cyclohexapentylose', 'alpha-Dextrin', 'alpha-Schardinger dextrin', 'Cyclohexaamylose', 'Cyclomaltohexose', '.alpha.-Cyclodextrin', 'alpha cyclodextrin', 'alpha-Cycloamylose', 'Oristar acd', 'Ringdex-a', 'Cavamax w6', 'Cavamax w 6 food', 'Alpha-Cyclodextrin (Cyclohexa-Amylose)', 'NSC 269470', 'Celdex a 100', 'Ins no.457', 'Z1LH97KTRM', 'Dexy pearl .alpha.-100', 'NSC-269470', 'Ins-457', 'a-cyclodextrin', 'Cyclohexaamylose carbonate', 'DTXSID7030698', 'CHEBI:40585', 'NCGC00090767-02', 'Alfadexum', 'E-457', 'Alfadex [INN]', 'Dextrin, alpha-cyclo', 'DTXCID5010698', 'Alfadexum [INN-Latin]', 'MFCD00078207', 'ACX', 'CAS-10016-20-3', 'EINECS 233-007-4', 'UNII-Z1LH97KTRM', 'Alfadex [INN:BAN:NF]', 'NSC269470', '2zym', '3zst', '4fem', '?Cyclohexapentylose', 'alpha -Cyclodextrin', 'isoquinoliniumchloride', 'Alfadex (INN/NF)', '3ck7', 'ALFADEX [II]', 'ALFADEX [MART.]', 'ALFADEX [WHO-DD]', 'EC 233-007-4', 'SCHEMBL24981', 'alpha-Cyclodextrin, >=98%', 'MLS001074882', 'ALFADEX [EP MONOGRAPH]', 'ALPHA-CYCLODEXTRIN [FCC]', 'CHEMBL1230813', 'hexakis(hydroxymethyl)[?]dodecol', 'HFHDHCJBZVLPGP-RWMJIURBSA-N', 'HMS2232K21', '.ALPHA.-CYCLODEXTRIN [MI]', 'ALPHA CYCLODEXTRIN [USP-RS]', 'HY-B1513', 'Tox21_111015', 'Tox21_201252', 'Tox21_300302', 'AKOS015900446', 'DB01909', 'NCGC00090767-01', 'NCGC00090767-03', 'NCGC00090767-04', 'NCGC00253988-01', 'NCGC00258804-01', 'AS-10392', 'BP-31069', 'SMR000568406', 'CS-0013302', 'NS00007829', 'alpha-Cyclodextrin, purum, >=98.0% (HPLC)', 'C-9100', 'D08846', 'I11498', 'A897566', 'Q27104460', 'Alfadex, European Pharmacopoeia (EP) Reference Standard', 'Alpha Cyclodextrin, United States Pharmacopeia (USP) Reference Standard', 'alpha-Cyclodextrin, powder, BioReagent, suitable for cell culture, >=98%', 'alpha-Cyclodextrin, produced by Wacker Chemie AG, Burghausen, Germany, >=99.0% (HPLC)', 'Alfadex; Cyclohexakis-(1?4)-(?-D-glucopyranosyl) (cyclomaltohexaose); Cyclohexakis-(1?4)-(?-D-glucopyranosyl) ?-cyclodextrin', 'alpha-Cyclodextrin, FG, produced by Wacker Chemie AG, Burghausen, Germany, Food, >=98% (on dry substance)', 'alpha-Cyclodextrin, Produced by Wacker Chemie AG, Burghausen, Germany, Life Science, 98.0-101.0% cyclodextrin basis (HPLC)', ""anti-configured tubular 2-((2-ethoxy-13,113,513-tris(2-ethoxy-2-oxoethoxy)-8-hydroxy-116H,516H-3,7-diaza-1(4,12)-8,16-methanodinaphtho[2,1-d:1',2'-g][1,3]dioxocina-5(4,12)-dinaphtho[2,1-d:1',2'-g][1,3]dioxocinacyclooctaphane-2,7-dien-53-yl)oxy)acetic acid"", 'WURCS=2.0/1,6,6/[a2122h-1a_1-5]/1-1-1-1-1-1/a1-f4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1', 'α-Cyclodextrin', 'alpha-CYCLODEXTRIN', 'α-Cyclodextrin', '10016-20-3']"	972.316941	-13.054800000000023	both	mcebio	pluskal_mce_1D1_B21_id
CIKWKGFPFXJVGW-UHFFFAOYSA-N	CIKWKGFPFXJVGW	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	ETHACRIDINE	['ETHACRIDINE', '7-ethoxyacridine-3,9-diamine', '442-16-0', '2-Ethoxy-6,9-diaminoacridine', 'Etakridin', '6,9-Diamino-2-ethoxyacridine', '2,5-Diamino-7-ethoxyacridine', '3,9-Acridinediamine, 7-ethoxy-', 'Ophosept', 'NSC 163296', '7-Ethoxy-3,9-acridinediamine', 'Acrinol (monohydrate)', 'Acridine, 6,9-diamino-2-ethoxy-', 'NSC-163296', 'WIX85M1A6R', 'CHEMBL94007', 'Aethacridinum', 'Ethacridine (INN)', 'Ethacridinum', 'Etacridina', 'Acridine, 6,9-diamino-2-ethoxy- (8CI)', 'ETHACRIDINE [INN]', 'Ethacridine [INN:BAN]', 'Etacridina [INN-Spanish]', 'Ethacridinum [INN-Latin]', 'NCGC00160650-01', 'EINECS 207-130-9', 'UNII-WIX85M1A6R', 'Ophosept (TN)', '3, 7-ethoxy-', 'ETHACRIDINE [MI]', 'Cambridge id 5373030', 'ETHACRIDINE [WHO-DD]', 'SCHEMBL193949', '7-Ethoxy-3,9-diaminoacridine', 'Acridine,9-diamino-2-ethoxy-', 'DTXSID2048402', 'BDBM24709', 'CHEBI:135032', 'CIKWKGFPFXJVGW-UHFFFAOYSA-N', 'MFCD00438481', 'NSC163296', 'AKOS000541897', 'AS-13274', 'SBI-0207078.P001', 'NS00007760', 'D07924', 'AB00277299_02', 'A912814', 'W-106208', 'BRD-K24715592-043-01-4', 'Q27292662', 'ETHACRIDINE LACTATE', '1837-57-6', 'acrinol', 'Rivanol', 'Acrolactine', 'Rivinol', '6,9-Diamino-2-ethoxyacridine lactate', 'Flavitrol', 'Hectalin', 'Amoebin', 'Akron', '7-ethoxyacridine-3,9-diamine 2-hydroxypropanoate', 'Metifex', 'Antidiar 200', 'Rimaon', 'Vucine', 'Ethacridine (lactate)', '2-Ethoxy-6,9-diaminoacridine lactate', 'NSC 36333', 'TCMDC-123983', '2,5-Diamino-7-ethoxyacridine lactate', '2-Ethoxy-6,9-diaminoacridinium lactate', '3,9-Diamino-7-ethoxyacridinium lactate', 'Acrinolum', 'CHEBI:31172', 'NSC-36333', '7T7T2I9823', 'ETHACRIDINE LACTATE ANHYDROUS', 'CCRIS 5165', 'NCGC00096056-02', 'EINECS 217-408-1', 'Acridine, 6,9-diamino-2-ethoxy-, lactate', '2-Aethoxy-6,9-diaminoacridinlactat [German]', 'UNII-7T7T2I9823', 'Acridine, 6,9-diamino-2-ethoxy-, monolactate', '2-Aethoxy-6,9-diaminoacridinlactat', 'Antidian 200', '6,9-Acridinediamine, 2-ethoxy-, 2-hydroxypropanoate (1:1)', 'Ethacridine Lactate ,(S)', 'SCHEMBL138154', 'SPECTRUM1505168', 'CHEMBL582355', 'DTXSID10872472', 'HMS3264O11', 'Pharmakon1600-01505168', 'BCP10467', 'HY-B2174', 'NSC36333', 'ETHACRIDINE LACTATE [WHO-DD]', 'MFCD00013149', 'NSC758932', 's4945', 'AKOS015896231', 'Acridine,9-diamino-2-ethoxy-, lactate', 'AM84640', 'CCG-213965', 'CS-7625', 'KS-5135', 'NSC-758932', 'WLN: T C666 BNJ EZ IZ LO2', 'NCGC00096056-01', '6,9-Diamino-2-ethoxyacridine-DL-lactate', 'Acridine,9-diamino-2-ethoxy-, monolactate', '7-ethoxy-3,9-acridinediamine, lactate salt', '(+/-)-ETHACRIDINE LACTATE ANHYDROUS', '6, 2-ethoxy-, 2-hydroxypropanoate (1:1)', 'A0136', 'FT-0621870', 'NS00093573', 'SJ000012756', 'D81748', 'ETHACRIDINE LACTATE ANHYDROUS, (+/-)-', 'Lactic acid,9-diamino-2-ethoxyacridine (1:1)', 'Q426220', 'SR-01000872749', 'SR-01000872749-1', 'W-107794', '7-ethoxyacridine-3,9-diamine;2-hydroxypropanoic acid', 'Acridine,9-diamino-2-ethoxy-, cpd with lactic acid (1:1)', 'Acrino;Acrolactine;NSC 36333; NSC-36333; NSC36333', 'Ethodin', '6-amino-2-ethoxy-9-acridinylamine', 'BBL012339', 'STK053900', 'DB-044505', 'ETHACRIDINE', 'Ethacridine (lactate)', '1837-57-6']	253.121512	0.87063	positive	mcebio	pluskal_mce_1D1_B21_id
LENZDBCJOHFCAS-UHFFFAOYSA-N	LENZDBCJOHFCAS	NC(CO)(CO)CO	NC(CO)(CO)CO	Trometamol	['Trometamol', 'TROMETHAMINE', '77-86-1', 'Tris(Hydroxymethyl)aminomethane', 'Tris', '2-Amino-2-(hydroxymethyl)propane-1,3-diol', 'Tham', 'Trisamine', 'Trizma', 'Tris buffer', 'Tris base', '2-Amino-2-(hydroxymethyl)-1,3-propanediol', 'Tromethane', 'Tris-base', 'Trisaminol', 'Pehanorm', 'Talatrol', 'Trisamin', 'Trispuffer', 'Tutofusin tris', 'Addex-tham', 'Tris-steril', 'Tris, free base', '1,3-Propanediol, 2-amino-2-(hydroxymethyl)-', 'Trimethylolaminomethane', 'Aminotrimethylolmethane', 'Aminotris(hydroxymethyl)methane', 'Tromethanmin', 'Tris (buffering agent)', 'Tris Amino', 'Tris(hydroxymethyl)methanamine', 'Tris(hydroxymethyl)methylamine', 'THAM-E', 'Tromethamolum', 'Trometamole', 'Trometamolum', '2-Amino-2-methylol-1,3-propanediol', 'Caswell No. 036', 'Trizma base', 'Tris-hydroxymethylaminomethane', 'Tri(hydroxymethyl)aminomethane', 'bakerbond(tm) cyano (cn)', 'NSC 6365', 'Methylamine, 1,1,1-tris(hydroxymethyl)-', '2-(Hydroxymethyl)-2-amino-1,3-propanediol', 'ABX (ANTIBODY EXCHANGER)', 'HSDB 3408', 'Tris-Amino', 'Methanamine, 1,1,1-tris(hydroxymethyl)-', 'Trometamolum [INN-Latin]', 'NSC-6365', 'EINECS 201-064-4', 'UNII-023C2WHX2V', 'Trometamol [INN]', 'Tris-hydroxymethyl-aminomethan', 'EPA Pesticide Chemical Code 083901', '023C2WHX2V', 'CHEBI:9754', 'WP QUAT (STRONG ANION EXCHANGER)', '2-Amino-2-hydroxymethyl-1,3-propanediol', 'DTXSID2023723', 'Tris(hydroxymethyly)amino methane', 'AI3-03948', 'NSC6365', 'MFCD00004679', '126850-03-1', '126850-06-4', '126850-08-6', 'Tromethamine [USAN:USP]', 'AMINO (NH2) NARROW-PORE MEDIA-NORMAL PHASE', 'DTXCID503723', 'tris(hydroxymethyl) aminomethane', '126850-05-3', 'Tris-(hydroxymethyl)-aminomethane', 'Trometamol(Tris),Proteomics Grade', 'EC 201-064-4', 'NSC65434', 'THAM-E COMPONENT TROMETHAMINE', '1,1,1-tris(hydroxymethyl)methanamine', 'Trometamol(Tris),for molecular biology', 'TROMETHAMINE COMPONENT OF THAM-E', 'NCGC00159412-02', 'NCGC00159412-04', 'Tris buffertris-hydroxymethyl-aminomethan', 'TROMETHAMINE (II)', 'TROMETHAMINE [II]', 'Trometamolum (INN-Latin)', 'Tromethamine (USAN:USP)', 'TROMETAMOL (MART.)', 'TROMETAMOL [MART.]', 'WLN: Q1XZ1Q1Q', '136760-04-8', 'Trometamol(Tris), inverted exclamation markY99.5%', 'TROMETHAMINE (USP-RS)', 'TROMETHAMINE [USP-RS]', 'Tromethamine [USAN]', '(tris(hydroxymethyl)aminomethane)', '[tris(hydroxymethyl)aminomethane]', 'TROMETAMOL (EP MONOGRAPH)', 'TROMETAMOL [EP MONOGRAPH]', '1, 2-amino-2-(hydroxymethyl)-', 'Triladyl', 'Trigmo base', 'TROMETHAMINE (USP MONOGRAPH)', 'TROMETHAMINE [USP MONOGRAPH]', 'MFCD00132476', 'TRIS(HYDROXY-D-METHYL)AMINO-D2-METHANE, 98 ATOM % D', 'Methanamine,1,1-tris(hydroxymethyl)-', 'Methylamine,1,1-tris(hydroxymethyl)-', 'tris(hydroxymethyl)amino methane', '.beta.-D-ribo-Hexopyranose, 1,6-anhydro-3-deoxy-2-O-(1-methylethyl)-4-O-(phenylmethyl)-', 'CAS-77-86-1', 'Tris(hydroxymethyl)aminomethane, >=99.8%', 'Tris(hydroxymethyl)aminomethane, Electrophoresis Grade', 'Tris-hydroxymethyl-aminomethan [German]', 'trometamolo', 'Tromethamin', 'Aminotri(hydroxymethyl)methane', 'tris-buffer', 'tris-amine', 'Tro.meta.mole', 'Tris(Hydroxymethyl)-Aminomethane', 'Tro.meta.mol', '1gng', 'tris base solution', '83147-39-1', 'TRS', 'Tromethamine (USP)', 'TRIS Ultrapure, EP', '1h4n', 'Trometamol (JAN/INN)', 'TROMETAMOL [JAN]', 'TROMETHAMINE [MI]', 'SCHEMBL975', 'trishydroxymethylmethylamine', 'THAM (TN)', 'TROMETHAMINE [HSDB]', 'TROMETHAMINE [INCI]', 'NCIOpen2_000263', 'NCIOpen2_001720', 'TROMETAMOL [WHO-DD]', 'TROMETHAMINE [VANDF]', 'Oprea1_677781', 'trishydroxymethyl aminomethane', 'tris-hydroxymethyl-methylamine', 'MLS000028643', 'tris hydroxymethyl aminomethane', 'tris-(hydroxymethyl)methylamine', 'Tris (hydroxymethyl)aminoethane', 'GTPL7328', 'tris (hydroxymethyl)aminomethane', '4-Anilino-1-(2-hydroxyethylamino)anthracene-9,11-dione', 'CHEMBL1200391', 'tris (hydroxymethyl) methylamine', 'HY-D0227C', 'HY-D0227D', 'HY-D0227E', 'tris (hydroxymethyl) aminomethane', 'B05BB03', 'B05XX02', '2-Amino-2-hydroxymethylpropanediol', 'HMS3652L05', 'HMS3885H09', 'tris-(hydroxymethyl)-amino-methane', 'TROMETHAMINE [ORANGE BOOK]', '2-amino-2-hydroxymethyl-propane-1', 'Tris-Base, molecular biology grade', 'BCP05578', 'HY-D0227', 'STR03166', 'Tox21_111645', 'Tox21_201646', 'Tox21_303167', 'NSC-65434', 's4176', '2-amino-2-methylol-propane-1,3-diol', 'AKOS000121321', 'Tox21_111645_1', '1,1,1-Tris(hydroxymethyl)-methylamine', 'AM90366', 'CCG-214012', 'CS-W018524', 'DB03754', 'PB47623', 'Trizma(R) base, >=99.0% (T)', 'Tris(hydroxymethyl)aminomethane, >=99%', 'NCGC00159412-03', 'NCGC00159412-05', 'NCGC00257164-01', 'NCGC00259195-01', 'BP-13394', 'SMR000059179', 'Tris(hydroxymethyl)aminomethane ACS grade', 'Tris(hydroxymethyl)aminomethane, ultrapure', '2-amino-2-[hydroxymethyl]-1,3-propandiol', 'Methanamine, 1, 1,1-tris(hydroxymethyl)-', 'Tris acidimetric, NIST(R) SRM(R) 723e', 'A0321', 'CS-0201542', 'CS-0201543', 'CS-0201544', 'FT-0611014', 'NS00002396', 'SW219208-1', 'T2516', 'TRIS-buffered saline (TBS, 10X) pH 7.4', 'TRIS-buffered saline (TBS, 10X) pH 7.6', 'TRIS-buffered saline (TBS, 10X) pH 8.0', 'TRIS-buffered saline (TBS, 20X) pH 7.4', '2-(Hydroxymethyl)-2-amino-1, 3-propanediol', '2-amino-2-(hydroxyl-methyl)propane-1,3-diol', '2-amino-2-(hydroxymethyl) propane-1,3-diol', '2-Amino-2-(hydroxymethyl)-1,3-propanediol;', '2-Amino-2-(hydroxymethyl)-propane-1,3-diol', 'EN300-21687', 'Trizma(R) base, BioUltra, >=99.8% (T)', 'Trizma(R) base, tested according to Ph.Eur.', 'Trometamol (part of FOSFOMYCIN TROMETAMOL)', 'Tromethamine, meets USP testing specifications', 'C07182', 'D00396', 'M02623', 'P17498', 'AB00443859_03', 'AB00443859_04', 'Q413961', 'Sigma 7-9(R), >=99% (titration), crystalline', 'SR-01000944234', 'Trizma(R) base, puriss. p.a., >=99.7% (T)', 'J-610076', 'SR-01000944234-1', 'Trizma(R) base, >=99.9% (titration), crystalline', 'Trizma(R) base, Vetec(TM) reagent grade, >=99%', 'W-104296', 'Tris(hydroxymethyl)aminomethane, ACS reagent, 99.9%', 'F0001-1979', 'Tris(hydroxymethyl)aminomethane, ACS reagent, >=99.8%', 'Tris(hydroxymethyl)aminomethane, Molecular Biology Grade', 'TRIS-buffered saline (TBS, 10X, high salt) pH 7.4', 'Z104509094', 'Tris(hydroxymethyl)aminomethane, p.a., ACS reagent, 99.8%', 'Tris(hydroxymethyl)aminomethane, ultrapure grade, >=99.9%', 'Trizma(R) base, puriss. p.a., buffer substance, >=99.5%', 'Trometamol, European Pharmacopoeia (EP) Reference Standard', 'Tris(hydroxymethyl)aminomethane, JIS special grade, >=99.0%', 'TRIS-buffered saline (TBS, 10X) pH 7.4, for Western blot', 'InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H', 'Trizma(R) base, anhydrous, free-flowing, Redi-Dri(TM), >=99.9%', 'Trizma(R) base, BioUltra, for molecular biology, >=99.8% (T)', 'Tromethamine, United States Pharmacopeia (USP) Reference Standard', 'EP, USP, for cell culture test,  inverted exclamation markY 99.9% (T)', 'Trizma(R) base, cell culture tested, >=99.9% (titration), crystalline', 'Trizma(R) base, BioXtra, pH 10.5-12.0 (1 M in H2O), >=99.9% (titration)', 'Trizma(R) base, Primary Standard and Buffer, >=99.9% (titration), crystalline', 'Tromethamine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Trizma(R) base, BioPerformance Certified, meets EP, USP testing specifications, cell culture tested, >=99.9% (titration)', 'Trizma(R) base, certified reference material for titrimetry, certified by BAM, according to ISO 17025, >=99.5%', 'TRIS (tromethamine)', 'trishydroxymethylaminomethane', 'TRIS-d11', '2-amino-2-(hydroxymethyl)-1, 3-propanediol', 'Tris-Mg(II)-KCl Buffer', 'Trometamina', 'Tribase', 'Tris-Magnesium(II)-Potassium Chloride Buffer', 'Buffer Salt, pH 10.5', 'BBL000011', 'STK379529', 'DB-091324', 'DS-014869', 'Tris-amino, Tromethane, Trometamol, Trisamine', 'TRIS-buffered saline (TBS, 10X, low salt) pH 8.0', 'TRIS-buffered saline (TBS, 10X), with 1% Triton X-100', '79261-03-3', 'Trometamol', 'Trometamol', '77-86-1']	121.073893	-2.3391999999999995	positive	mcebio	pluskal_mce_1D1_B21_id
KJFMBFZCATUALV-UHFFFAOYSA-N	KJFMBFZCATUALV	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12	phenolphthalein	['phenolphthalein', '77-09-8', 'Phthalimetten', 'Euchessina', 'Phthalin', 'Espotabs', 'Phenolax', 'Purgophen', 'Koprol', 'Laxogen', 'Trilax', 'Purga', 'Spulmako-lax', 'Purgen', 'Medilax', 'Colax', 'Laxin', 'FemiLax', 'Dihydroxyphthalophenone', '3,3-Bis(4-hydroxyphenyl)phthalide', '3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone', 'Fenolftalein', 'Phenolphtaleine', 'Alophen', '3,3-Bis(p-hydroxyphenyl)phthalide', 'Phillips Gelcaps', '1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-', 'Fenolftaleina', 'Phenophthalein', '3,3-Bis(4-hydroxyphenyl)isobenzofuran-1(3H)-one', 'NCI-C55798', 'Phenolphthaleinum', '3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one', 'alpha-Di(p-hydroxyphenyl)phthalide', 'Phenolphthalein,white', 'Feen-A-Mint Laxative Mints', '3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one', 'NSC 10464', 'CCRIS 6266', 'Phthalide 3,3,-bis(p-hydroxyphenyl)-', 'DTXSID0021125', 'HSDB 4161', 'EINECS 201-004-7', 'UNII-6QK969R2IF', 'component of Agoral', '3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one', 'BRN 0284423', '6QK969R2IF', 'Yellow phenolphthalein', 'CHEBI:34914', 'AI3-09081', 'MFCD00005913', 'NSC-10464', 'PHENOLPHTHALEIN, WHITE', 'CHEMBL63857', 'MLS000069592', 'DTXCID901125', 'Correctol', 'EC 201-004-7', '5-18-04-00188 (Beilstein Handbook Reference)', 'NSC10464', 'alpha-(p-Hydroxyphenyl)-alpha-(4-oxo-2,5-cyclohexadien-1-ylidene)-o-toluic acid', 'Evac-Q-Kwik', 'Evac-Q-Kit', 'Evac-U-Gen', 'component of Correctol', 'Phenolphthalein (INN)', 'NCGC00018200-07', 'SMR000059015', 'Agoral', 'Fenolftalein [Czech]', 'PHENOLPHTHALEIN [INN]', 'PHENOLPHTHALEIN (IARC)', 'PHENOLPHTHALEIN [IARC]', 'Fenolftaleina [INN-Spanish]', 'PHENOLPHTHALEIN (MART.)', 'PHENOLPHTHALEIN [MART.]', 'Phenolphtaleine [INN-French]', 'Phenolphthaleinum [INN-Latin]', 'Phthalide 3,-bis(p-hydroxyphenyl)-', 'PHENOLPHTHALEIN (EP MONOGRAPH)', 'PHENOLPHTHALEIN [EP MONOGRAPH]', 'CAS-77-09-8', 'WLN: T56 BVO DHJ D- D-/R DQ 2', '1(3H)-Isobenzofuranone,3-bis(4-hydroxyphenyl)-', 'phenolphtalein', 'Phenolphthalein [USP:INN:BAN]', 'FGT', 'white phenolphthalein', 'Doxan (Salt/Mix)', 'Agoral (Salt/Mix)', 'Modane (TN)', 'Phenolphthalein,(S)', 'Laxcaps (Salt/Mix)', 'Phenolphthalein,yellow', 'PHENPOLPHTHALEIN', 'Phenolphthalein solution', 'Spectrum_001077', 'Opera_ID_1337', 'Spectrum2_001279', 'Spectrum3_000888', 'Spectrum4_000982', 'Spectrum5_001268', 'Modane Plus (Salt/Mix)', '3,3-bis(4-hydroxyphenyl)isobenzofuran-1-one', 'Phenolphthalein ACS reagent', 'Phenolphthalein solution R1', 'PHENOLPHTHALIN [MI]', 'cid_4764', 'PHENOLPHTHALEIN [MI]', 'Phenolphthalein, ACS reagent', 'SCHEMBL27670', 'BSPBio_002518', 'KBioGR_001383', 'KBioSS_001557', 'Phenolphthalein, pH indicator', 'MLS001148397', 'BIDD:ER0202', 'DivK1c_000929', 'PHENOLPHTHALEIN [HSDB]', 'PHENOLPHTHALEIN [INCI]', 'SPECTRUM1500480', 'Phenolphthalein Paper, DAB 6', 'SPBio_001278', 'PHENOLPHTHALEIN [VANDF]', '3,3-bis(4-hydroxyphenyl)-3-hydroisobenzofuran-1-one', 'PHENPOLPHTHALEIN [VANDF]', 'PHENOLPHTHALEIN [WHO-DD]', 'BCBcMAP01_000174', 'HMS502O11', 'KBio1_000929', 'KBio2_001557', 'KBio2_004125', 'KBio2_006693', 'KBio3_001776', 'A06AB04', 'NINDS_000929', 'BP_31', 'HMS1920H04', 'HMS2091P06', 'HMS2236I09', 'HMS3374P06', 'Pharmakon1600-01500480', 'component of Correctol (Salt/Mix)', 'AMY37148', 'HY-D0211', 'Phenolphthalein, p.a., ACS reagent', 'Tox21_110838', 'Tox21_202219', 'Tox21_300282', 'BDBM50077844', 'CCG-39112', 'NSC215214', 'NSC757271', 'PHENOLPHTHALEIN,WHITE [VANDF]', 's5395', 'AKOS000493033', 'Tox21_110838_1', 'CS-8152', 'DB04824', 'NSC-215214', 'NSC-757271', 'IDI1_000929', 'SMP1_000235', 'NCGC00018200-01', 'NCGC00018200-02', 'NCGC00018200-03', 'NCGC00018200-04', 'NCGC00018200-05', 'NCGC00018200-06', 'NCGC00018200-08', 'NCGC00018200-09', 'NCGC00018200-10', 'NCGC00018200-12', 'NCGC00023694-03', 'NCGC00023694-04', 'NCGC00023694-05', 'NCGC00023694-06', 'NCGC00023694-07', 'NCGC00254039-01', 'NCGC00259768-01', 'AC-14431', 'BP-30100', 'VS-01000', '2,2-BIS(P-HYDROXYPHENYL)PHTHALIDE', 'SBI-0051481.P003', '1ST000813', 'EU-0082600', 'FT-0659094', 'NS00008592', 'P0094', 'P0700', 'P0701', 'P0702', '3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-on', 'EN300-92962', 'Phenolphthalein (0.04% Solution in Ethanol)', 'Phenolphthalein, SAJ first grade, >=97.0%', '.alpha., .alpha.-Di(p-hydroxyphenyl)phthalide', '3,3-bis (4-hydroxyphenyl)-2-benzofuran-1-on', 'D05456', 'H12020', 'Phenolphthalein, JIS special grade, >=98.0%', 'AB00052070_15', 'Q187921', 'SR-01000000112', '3,3-Bis-(4-hydroxyphenyl)-1-(3H)-isobenzofuranon', 'Q-201555', 'SR-01000000112-2', '3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one #', '3,3-Bis-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one', 'BRD-K19227686-001-02-0', 'BRD-K19227686-001-12-9', 'Z57233591', 'F0921-4309', 'Phenolphthalein (263 degrees C) Melting Point Standard', 'Phenolphthalein, United States Pharmacopeia (USP) Reference Standard', 'ALPHA-(P-HYDROXYPHENYL)-ALPHA-(4-OXO-2,5-CYCLOHEXADIEN-1-YLIDINE)-O-TOLUIC ACID', 'InChI=1/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22', 'Doxidan', '3, 3-Bis(p-hydroxyphenyl)-1(3H)-isobenzofuranone', 'BBL002030', 'STK029876', 'Phenolphthalein, 0.5% w/v in alcohol', 'phenolphthalein', 'Phenolphthalein', '77-09-8']	318.089209	2.4164400000000006	both	mcebio	pluskal_mce_1D1_B21_id
SPPTWHFVYKCNNK-FQEVSTJZSA-N	SPPTWHFVYKCNNK	O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1	O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1	bentiromide	['bentiromide', '37106-97-1', 'BZ-TYR-4-ABZ-OH', 'Btpaba', 'Chymex', 'Bentiromido', 'Bentiromidum', 'BTPABA, PFT', 'Btpaba Pft', 'Bentiromidum [INN-Latin]', 'Bentiromido [INN-Spanish]', 'BTPABAPFT', 'BTPABA-PFT', 'Benzoyltyrosyl-p-aminobenzoic acid', 'E-2663', 'CHEBI:31263', '239IF5W61J', 'N-Benzoyl-L-tyrosyl-p-aminobenzoic acid', '(S)-p-(alpha-Benzamido-p-hydroxyhydrocinnamamido)benzoic acid', '4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid', 'PFT', '(S)-4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid', '4-[(2S)-3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]benzoic acid', 'Benzoic acid, 4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)-, (S)-', 'p-((N-Benzoyl-L-tyrosin)amido)benzoic acid', '(S)-4-(2-benzamido-3-(4-hydroxyphenyl)propanamido)benzoic acid', 'BRN 2910938', 'Ro 11-7891', 'UNII-239IF5W61J', '4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid', 'Bentiromide [USAN:BAN:INN:JAN]', 'Bentiromide [USAN:INN:BAN:JAN]', 'EINECS 253-349-8', 'BT-PABA', 'BENTIROMIDE [MI]', 'BENTIROMIDE [INN]', 'BENTIROMIDE [JAN]', 'BENTIROMIDE [USAN]', 'BENTIROMIDE [VANDF]', 'E 2663', 'BENTIROMIDE [MART.]', 'BENTIROMIDE [WHO-DD]', '(S)-p-(.alpha.-Benzamido-p-hydroxyhydrocinnamamido)benzoic acid', 'SCHEMBL151634', 'CHEMBL1200368', 'DTXSID2048377', 'BENTIROMIDE [ORANGE BOOK]', 'HY-B1493', 'N-benzoyl-L-tyrosyl-p-aminobenzoate', 'MFCD00055768', 's4388', 'AKOS040741308', 'CCG-268691', 'DB00522', '4-(N-Benzoyl-L-tyrosyl)aminobenzoicacid', '4-(N-Benzoyl-L-tyrosyl)aminobenzoic acid', '4-(N-benzoyl-L-tyrosylamino)benzoic acid', 'MS-26906', '4-[(N-benzoyl-L-tyrosyl)amino]benzoic acid', 'CS-0013190', 'SW219774-1', 'AB01566933_01', 'Q793082', 'SR-01000883958', 'SR-01000883958-1', '(4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid', 'bentiromide', 'Bentiromide', '37106-97-1']	404.137222	2.06305	both	mcebio	pluskal_mce_1D1_B21_id
OCQDPIXQTSYZJL-UHFFFAOYSA-N	OCQDPIXQTSYZJL	CCCCNc1c2C(=O)c3ccccc3C(=O)c2c(NCCCC)cc1	CCCCNc1c2C(=O)c3ccccc3C(=O)c2c(NCCCC)cc1	Solvent blue 35	['Solvent blue 35', '17354-14-2', '1,4-bis(butylamino)anthracene-9,10-dione', 'Sudan Blue II', '9,10-Anthracenedione, 1,4-bis(butylamino)-', 'C.I. Solvent Blue 35', '1,4-Bis(butylamino)anthraquinone', 'ZVT4Q30OQY', '12769-17-4', 'CI 61554', 'DTXSID5044605', 'EINECS 241-379-4', 'UNII-ZVT4Q30OQY', 'Anthraquinone, 1,4-bis(butylamino)-', '1,4-Bis(n-butylamino)-9,10-anthracenedione', 'MFCD00011714', 'Sudan Blue 2', 'C.I. 61554', 'SOLVENTBLUE35', '9,10-Anthracenedione, 1,4-di(butylamino)-', 'high-purity pound not97%', 'SCHEMBL156500', 'Sudan Blue II;Oil Blue 35', 'CHEMBL3561395', 'DTXCID3024605', 'Solvent blue 35,CI 61554', 'SOLVENT BLUE 35 [INCI]', '1,4-di(butylamino)-anthraquinone', 'Sudan Blue II, analytical standard', 'HY-D0516', 'Sudan Blue II, Dye content 98 %', 'Tox21_303986', 's6101', 'AKOS002134522', 'CS-6262', 'NCGC00357014-01', 'AS-17198', '1,4-Di(butylamino)-9,10-anthracenedione', 'CAS-17354-14-2', 'EU-0066568', 'NS00019427', 'D97860', '1,4-BIS(BUTYLAMINO)-9,10-ANTHRACENEDIONE', 'A881758', 'Q7081287', 'W-110453', '1,4-BIS(BUTYLAMINO)-9,10-DIHYDROANTHRACENE-9,10-DIONE', 'C.I. SOLVENT BLUE 35; Transparent Blue 2N;1,4-Bis(butylamino)anthraquinone', '9,10-anthracenedione, 1,4-bis(butylamino)-;1,4-bis(butylamino)anthraquinone;1,4-bis(butylamino)anthracene-9,10-dione;colouringagentci61554(solventblue35);anthraquinone, 1,4-bis(butylamino)-', 'C.I.Solvent Blue 35', '1,4-bis(butylamino)anthra-9,10-quinone', '1,4-Bis(butylimino)-1,4-dihydroanthracene-9,10-diol', 'Sudan Blue II; Oil Blue 35', 'Solvent blue 35', 'Solvent Blue 35', '17354-14-2']	350.199428	3.905940000000003	positive	mcebio	pluskal_mce_1D1_B21_id
GSNOZLZNQMLSKJ-UHFFFAOYSA-N	GSNOZLZNQMLSKJ	CCN(CC)c1cc(C)nc2ncnn12	CCN(CC)c1cc(C)nc2ncnn12	trapidil	['trapidil', '15421-84-8', 'Rocornal', 'Trapymin', 'Avantrin', 'Trapymine', 'N,N-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'AR 12008', 'AR-12008', '(1,2,4)Triazolo(1,5-a)pyrimidin-7-amine, N,N-diethyl-5-methyl-', '[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine,N,N-diethyl-5-methyl-', '7-Diethylamino-5-methyl-s-triazolo(1,5-a)pyrimidine', 'MLS000567667', 'EYG5Y6355E', 'DTXSID0045416', 'N,N-Diethyl-5-methyl-(1,2,4)triazolo(1,5-a)pyrimidine-7-amine', 'MFCD00193104', 'NCGC00016715-01', 's-Triazolo(1,5-a)pyrimidin-7-amine, N,N-diethyl-5-methyl-', 'SMR000154170', 'CAS-15421-84-8', 'DTXCID8025416', 'Trapidilum', 'Trapidilum [INN-Latin]', '[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, N,N-diethyl-5-methyl-', 'EINECS 239-434-2', 'Trapidil [INN:BAN:JAN]', 'BRN 0186842', 'UNII-EYG5Y6355E', 'Rocornal (TN)', 'Trapidil,(S)', '5-Methyl-7-diethylamino-s-triazolo-(1,5-a)-pyrimidine', 'Opera_ID_461', '5-Methyl-7-diaethylamino-s-triazolo(1.5-a)pyrimidin [German]', 'TRAPIDIL [INN]', 'TRAPIDIL [JAN]', 'TRAPIDIL [MI]', 'Prestwick0_001012', 'Prestwick1_001012', 'Prestwick2_001012', 'Prestwick3_001012', 'Trapidil (JP17/INN)', 'TRAPIDIL [MART.]', 'TRAPIDIL [WHO-DD]', 'SCHEMBL33563', 'BSPBio_001163', 'MLS000881142', 'SPBio_003034', '5-Methyl-7-diaethylamino-s-triazolo(1.5-a)pyrimidin', 'BPBio1_001281', 'CHEMBL132767', 'TRAPIDIL [EP MONOGRAPH]', 'Trapidil, >=98% (HPLC)', 'CHEBI:32254', 'GSNOZLZNQMLSKJ-UHFFFAOYSA-N', 'HMS1571K05', 'HMS1735K19', 'HMS2098K05', 'HMS2231G07', 'HMS3372J09', 'HMS3715K05', 'BCP09350', 'HY-B1016', 'Tox21_110578', 's4736', 'AKOS001093408', 'Tox21_110578_1', 'CCG-221012', 'CS-4529', 'DB09283', 'HS-0048', 'N,N-Diethyl-4-methyl-1,5,7,9-Tetrazabicyclo[4.3.0]Nona-2,4,6,8-Tetraen-2-Amine', 'NCGC00016715-02', 'NCGC00016715-03', 'NCGC00016715-04', 'AC-32565', 'AB00457635', 'FT-0763046', 'NS00005195', 'D01220', 'EN300-227431', 'F31376', 'AB00457635-12', 'A927178', 'SR-01000673280', 'Q2449982', 'SR-01000673280-3', '5-Methyl-7-diethylamino-S-triazolo(1,5-a)pyrimidine', 'BRD-K95763993-001-03-7', 'Z56791867', '5-Methyl-7-(diethylamino)-s-triazolo[1,5-a]pyrimidine', '7-(Diethylamino)-5-methyl-2-triazolo[1,5-a]pyrimidine', 'Trapidil, European Pharmacopoeia (EP) Reference Standard', '7-(DIETHYLAMINO)-5-METHYL-S-TRIAZOLO(1,5-A)PYRIMIDINE.', 'Diethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amine', 'N,N-Diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine #', '7-(Diethylamino)-5-methyl-s-triazolo(1,5-a)pyrimidine', '7-(DIETHYLAMINO)-5-METHYL-S-TRIAZOLO[1,5-A]PYRIMIDINE', 'N,N-diethyl-N-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amine', 'trapidil', 'Trapidil', '15421-84-8']	205.132745	0.6293899999999999	positive	mcebio	pluskal_mce_1D1_B21_id
JBIMVDZLSHOPLA-LSCVHKIXSA-N	JBIMVDZLSHOPLA	CN(C)CCC=C1c2ccccc2COc2c1cc(CC(=O)O)cc2	CN(C)CC/C=C1/c2ccccc2COc2c1cc(CC(=O)O)cc2	Olopatadine	['Olopatadine', '113806-05-6', 'Patanol', 'Opatanol', '2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid', 'AL-4943A', 'UNII-D27V6190PM', 'D27V6190PM', '(Z)-2-(11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid', '11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid', 'DTXSID3023390', 'Olopatadine (INN)', 'OLOPATADINE [INN]', 'Olopatadine [INN:BAN]', 'Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)-', 'CHEMBL1719', 'DIBENZ(B,E)OXEPIN-2-ACETIC ACID, 11-(3-(DIMETHYLAMINO)PROPYLIDENE)-6,11-DIHYDRO-, (Z)-', 'Olopatadin', 'Olopatadina', 'Olopatadinum', 'SR-01000763388', '11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid', 'OLOPATADINE [MI]', 'OLOPATADINE [VANDF]', 'SCHEMBL4668', 'OLOPATADINE [WHO-DD]', 'MLS006011811', 'BIDD:GT0285', 'DTXCID603390', 'GTPL7249', 'CHEMBL1189432', 'CHEBI:94593', 'R01AC08', 'S01GX09', '(E)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)aceticacid', 'JBIMVDZLSHOPLA-LSCVHKIXSA-N', 'HMS2089K10', '113805-63-3', 'BCP12203', 'BDBM50002096', 'AKOS005557129', 'AKOS025149450', 'AM84372', 'DB00768', 'HY-W062109', 'BS-42100', 'SMR004703490', 'CS-0053963', 'NS00000615', 'C07789', 'D08293', 'AB00698500-07', 'AB00698500-09', 'AB00698500-10', 'AB00698500_11', 'EN300-6482051', 'A803097', 'L000748', 'Q3267092', 'SR-01000763388-3', 'BRD-K37130586-003-01-3', 'BRD-K67637637-003-12-6', '(z)-11-(3-(dimethyl-amino)-propylidene)-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid', '[11-(3-Dimethylamino-propylidene)-6,11-dihydro-dibenzo[b,e]oxepin-2-yl]-acetic acid; hydrochloride', '2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;Olopatadine', '2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid', '2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid', '2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid', 'STK624184', '{(11Z)-11-[3-(dimethylamino)propylidene]-6,11-dihydrodibenzo[b,e]oxepin-2-yl}acetic acid', '140462-76-6', 'Olopatadine (hydrochloride)', 'OLOPATADINE HYDROCHLORIDE', 'OLOPATADINE HCl', 'Allelock', 'Pataday', 'Patanase', 'ALO4943A', 'Pazeo', 'KW4679', 'KW-4679', '(Z)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid hydrochloride', 'ALO-4943A', 'Olopatadine (as hydrochloride)', '2XG66W44KF', 'DTXSID0046486', 'Dibenz(b,e)oxepin-2-acetic acid, 11-(3-(dimethylamino)propylidene)-6,11-dihydro-, hydrochloride, (Z)-', 'DTXCID8026486', 'Olopine', 'Patadine', 'Olopax', 'KW 4679', '(Z)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)aceticacidhydrochloride', 'CAS-140462-76-6', 'Opatanol (TN)', 'UNII-2XG66W44KF', 'ALO 4943A', 'Olopatadine hydrochloride [USAN]', 'Allelock (TN)', 'Patanol (TN)', 'DE 114', 'MFCD00875716', 'Olopatadine hydrochloride [USAN:USP]', 'Olopatadine Hydrochlorde', 'O-PPDS', 'NCGC00164623-01', 'SCHEMBL23213', 'MLS001401465', 'CHEBI:31933', 'HY-B0426A', 'Olopatadine hydrochloride- Bio-X', 'AL4943A', 'ALO4943A;KW4679', '2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;hydrochloride', 'Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, hydrochloride (1:1), (11Z)-', 'EX-A1347', 'Olopatadine hydrochloride (Opatanol)', 'Tox21_112242', 's2494', 'OLOPATADINE HYDROCHLORIDE [MI]', 'AKOS015895232', 'AKOS025149118', 'Olopatadine hydrochloride (JP17/USP)', 'Tox21_112242_1', 'BCP9001022', 'CCG-101141', 'KS-1228', 'NC00391', 'OLOPATADINE HYDROCHLORIDE [JAN]', 'NCGC00263532-01', 'OLOPATADINE HYDROCHLORIDE [MART.]', 'OLOPATADINE HYDROCHLORIDE [VANDF]', '11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid hydrochloride', '11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid, hydrochloride', 'BO164171', 'Dibenz(b,e)oxepin-2-acetic acid, 11-(3-dimethylamino)propylidene)-6,11-dihydro-, hydrochloride, (Z)-', 'OLOPATADINE HYDROCHLORIDE [USP-RS]', 'OLOPATADINE HYDROCHLORIDE [WHO-DD]', 'SMR000469220', 'Olopatadine hydrochloride, >=98% (HPLC)', 'OLOPATADINE HYDROCHLORIDE [EMA EPAR]', 'O0361', 'C72607', 'D01192', 'OLOPATADINE HYDROCHLORIDE [ORANGE BOOK]', 'OLOPATADINE HYDROCHLORIDE [USP MONOGRAPH]', 'A807652', 'EN300-19652056', 'EN300-25953569', 'RYALTRIS COMPONENT OLOPATADINE HYDROCHLORIDE', 'Q-201511', 'SR-01000763388-4', 'OLOPATADINE HYDROCHLORIDE COMPONENT OF RYALTRIS', 'Q27255766', 'Z2568665949', 'Olopatadine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydro-dibenz[b,e]oxepin-2-acetic acid hydrochloride', '1010110-90-3', '2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid hydrochloride', '2-{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid hydrochloride', 'ALO4943A; KW4679', 'Olopatadine', 'Olopatadine (hydrochloride)', '140462-76-6']	337.167794	2.9082500000000007	positive	mcebio	pluskal_mce_1D1_B21_id
OALHHIHQOFIMEF-UHFFFAOYSA-N	OALHHIHQOFIMEF	O=C1OC2(c3ccccc13)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12	O=C1OC2(c3ccccc13)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12	Erythrosin B	"['Erythrosin B', 'Tetraiodofluorescein', '15905-32-5', 'Solvent Red 140', 'Iodeosin', 'Erythrosine acid', 'ERYTHROSINE', 'Erythrosine, phenolic', ""2',4',5',7'-Tetraiodofluorescein"", '2,4,5,7-Erythrosin', 'E127', 'C.I. Solvent Red 140', ""3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one"", '1A878FZQ9B', 'DTXSID7044843', 'ERYTHROSINB', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-"", 'NSC-328781', 'NCGC00166249-02', 'Food Red No. 3', ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-"", 'C.I. Food Red 14', 'DTXCID1024207', 'FD and C Red No. 3', ""3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one"", ""3',6'-Dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", 'SMR000857151', 'CAS-15905-32-5', 'C20H8I4O5', 'EINECS 240-046-0', 'NSC 328781', 'BRN 0062817', 'UNII-1A878FZQ9B', 'Fluoresceins', 'Iodoeosine', 'Felumin', 'Ceplac', 'Trace', 'Dianthine B', 'Iodeosine B', 'Pyrosine B', 'Tetrajodfluorescein', ""3',6'-DIHYDROXY-2',4',5',7'-TETRAIODO-3H-SPIRO(2-BENZOFURAN-1,9'-XANTHEN)-3-ONE"", ""Spiro[isobenzofuran-1(3H),9'-[9h]xanthen]-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-"", 'E127 Erythrosine', 'Tetraiodofluoresceuin', '2,5,7-Erythrosin', 'tetra-iodo-fluorescein', 'ERYTHROSINE J', 'Cogilor orange 211.10', 'Cogilor orange 312.42', ""Fluorescein, 2',4',5',7'-tetraiodo- (VAN)"", '2,5,7-Tetraiodofluorescein', 'SCHEMBL25042', '4-19-00-02923 (Beilstein Handbook Reference)', 'MLS001332405', 'MLS001332406', 'Red 1427', 'CHEMBL1332616', ""2',5',7'-Tetraiodofluorescein"", '2, 4,5,7-Tetraiodofluorescein', 'OALHHIHQOFIMEF-UHFFFAOYSA-N', ""Fluorescein,4',5',7'-tetraiodo-"", 'Tox21_113464', 'Tox21_301634', 'BDBM50542241', 'Erythrosin B, Dye content >=95 %', 'HB0759', 'NSC328781', 'AKOS015903873', 'Tox21_113464_1', ""3',6'-Dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one"", 'SMP2_000049', 'NCGC00166249-01', 'NCGC00166249-03', 'NCGC00256240-01', 'AS-74205', 'CI 45430:2', 'CS-0030748', 'NS00005678', 'T0124', 'C.I. 45430:2', 'D92303', 'Q420101', 'J-009558', 'Solvent Red 140; Tetraiodofluoresceuin; Erythrosine', ""Spiro[isobenzofuran-1(3H), 3',6'-dihydroxy-2',4',5',7'-tetraiodo-"", ""3',6'-Dihydroxy-2',4',5',7'-tetraiodospiro[isobenzofuran-1(3H),9'(9H)-xanthen]-3-one, 9CI"", 'MFCD00005044', 'STL453505', '16423-68-0', 'Erythrosine B', 'Iodoeosin', 'Erythrosin extra bluish', 'Erythrosin B', 'Erythrosine B', '16423-68-0']"	835.655065	4.015720000000001	both	mcebio	pluskal_mce_1D1_B21_id
ALWKGYPQUAPLQC-UHFFFAOYSA-N	ALWKGYPQUAPLQC	CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1	CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1	NEOSTIGMINE	['NEOSTIGMINE', 'Eustigmin', 'Eustigmine', 'Vagostigmine', 'Prostigmine', '59-99-4', 'Prostigmin', 'Juvastigmin', 'Neostigmin', 'Neostigminum', 'Intrastigmina', 'm-Trimethylammoniumphenyldimethylcarbamate', '3-Trimethylammoniumphenyl N,N-dimethylcarbamate', 'Neostigmine [BAN]', 'Neostigmine ion', 'Neostigmine cation', 'CCRIS 3079', 'Neostigmine (cation)', 'HSDB 3921', '(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate', '3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium', 'Neostigmine (BAN)', 'UNII-3982TWQ96G', 'BRN 3615946', 'CHEBI:7514', 'Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-', '3982TWQ96G', 'Prostigmin (TN)', '(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate (ester)', '[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium', 'Ammonium, (m-hydroxyphenyl)trimethyl-, dimethylcarbamate (ester)', 'CHEMBL278020', 'DTXSID1023360', 'Prozerin', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium bromide', '3-{[(dimethylamino)carbonyl]oxy}-N,N,N-trimethylanilinium', 'NEOSTIGMINE (MART.)', 'NEOSTIGMINE [MART.]', '3-((dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium', 'Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; sulfonatooxymethane', 'NCGC00163240-01', '3-((dimethylcarbamoyl)oxy)-N,N,N-trimethylanilinium', 'CAS-114-80-7', 'Neostigmina', 'Spectrum_001061', 'NEOSTIGMINE [MI]', 'Prestwick0_000468', 'Prestwick1_000468', 'Prestwick2_000468', 'Prestwick3_000468', 'Spectrum2_001278', 'Spectrum4_000072', 'Spectrum5_001234', 'Lopac-N-2001', 'NEOSTIGMINE [HSDB]', 'bmse000762', 'NEOSTIGMINE [VANDF]', 'Lopac0_000816', 'SCHEMBL34419', 'BSPBio_000576', 'KBioGR_000623', 'KBioSS_001541', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium', 'DivK1c_000165', 'DivK1c_000198', 'SPBio_001276', 'SPBio_002515', 'BPBio1_000634', 'DTXCID703360', 'GTPL8993', 'ALWKGYPQUAPLQC-UHFFFAOYSA-', 'KBio1_000165', 'KBio1_000198', 'KBio2_001541', 'KBio2_004109', 'KBio2_006677', 'ALWKGYPQUAPLQC-UHFFFAOYSA-N', 'NINDS_000165', 'NINDS_000198', 'HMS2089A22', 'BDBM50022775', 'AKOS005711366', 'CCG-204900', 'DB01400', 'IDI1_000165', 'IDI1_000198', 'MLS-0002855', 'NCGC00015730-01', 'NCGC00015730-02', 'NCGC00015730-03', 'NCGC00015730-04', 'NCGC00015730-05', 'NCGC00015730-06', 'NCGC00015730-07', 'NCGC00015730-08', 'NCGC00015730-09', 'NCGC00015730-24', 'NCGC00021658-03', 'SBI-0050793.P004', 'AB00053807', 'NS00001580', 'C07258', 'D08261', 'AB00053807-25', 'AB00053807-26', 'AB00053807_27', 'AB00053807_28', 'AB00053807_29', 'Q410546', 'BRD-K18922609-004-04-1', 'BRD-K18922609-004-14-0', 'InChI=1/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1', 'STL058953', '114-80-7', 'Neostigmine (Bromide)', 'neostigmine bromide', 'Eustigmin bromide', 'Neoserine bromide', 'Vagostigmin', 'Kirkstigmine bromide', 'Syntostigmin bromide', 'neo-Proserin', '3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium bromide', 'Proserine bromide', 'Stigmanol bromide', 'Synstigmin bromide', 'Leostigmine bromide', 'Neostigmini bromidum', 'Philostigmin bromide', 'Neo proserine', 'Neostigmine methyl bromide', 'Bromure de neostigmine', 'Bromuro de neostigmina', 'Neoproserine', '3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide', 'NEOSTIGMINEBROMIDE', '(m-Hydroxyphenyl)trimethylammonium bromide dimethylcarbamate', 'NSC-757233', '3-Dimethylcarbamoxyphenyl trimethyl ammonium bromide', '114-80-7 (bromide)', 'MLS000028387', '[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide', 'DTXSID9041075', '3-Hydroxyphenyltrimethylammonium bromide dimethylcarbamic ester', 'CHEBI:179557', '005SYP50G5', 'Eustigmin bromide;Neoserine bromide', 'SMR000058591', 'Stigmosan bromide', 'Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-, bromide', 'Prostigmin bromide', 'Prostigmine bromide', 'Synstigmini bromidum', 'Vagostigmine bromide', 'Syntostigmine bromide', '3-(Dimethylcarbamoyloxy)trimethylanilinium ion Bromatum', 'Synthostigmine bromide', 'DTXCID7021075', 'Syntostigmin (tablet)', 'Synstigminbromid', 'Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-, bromide', 'Neostigmina bromuro', 'Neostigmina bromuro [DCIT]', 'Neostigmini bromidum [INN-Latin]', 'SR-01000000073', 'EINECS 204-054-8', 'Bromure de neostigmine [INN-French]', 'Bromuro de neostigmina [INN-Spanish]', 'UNII-005SYP50G5', 'Vagostigmin (TN)', 'Prestwick_352', 'MFCD00011795', 'Neostigmine bromide [USP:INN:BAN:JAN]', 'Opera_ID_1504', 'Carbamic acid, dimethyl-, ester with (m-hydroxyphenyl)trimethylammonium bromide', 'NEO PROSERINE [JAN]', 'SCHEMBL41128', 'MLS001146913', 'CHEMBL54126', 'SPECTRUM1500428', 'LCZC2572', 'Neostigmine bromide (Prostigmin)', 'NEOSTIGMINE BROMIDE [MI]', 'HMS500I07', 'NEOSTIGMINE BROMIDE [INN]', 'NEOSTIGMINE BROMIDE [JAN]', 'HMS1569M18', 'HMS1920P15', 'HMS2091H18', 'HMS2096M18', 'HMS2235J11', 'HMS3262D13', 'HMS3372E02', 'HMS3713M18', 'Pharmakon1600-01500428', 'NEOSTIGMINE BROMIDE [VANDF]', '3-(N,N-Dimethylcarbamoyloxy)-N,N,N,-trimethylanilinium bromide', 'ACT05638', 'HY-B0423', 'NEOSTIGMINE BROMIDE [MART.]', 'Neostigmine bromide (JAN/USP/INN)', 'Tox21_112037', 'Tox21_500816', 'CCG-39110', 'NEOSTIGMINE BROMIDE [USP-RS]', 'NEOSTIGMINE BROMIDE [WHO-DD]', 'NEOSTIGMINE BROMIDE [WHO-IP]', 'NSC757233', 's2490', 'AKOS015895725', 'AMMONIUM, (m-HYDROXYPHENYL)TRIMETHYL-, BROMIDE, DIMETHYLCARBAMATE', 'Tox21_112037_1', 'LP00816', 'NSC 757233', 'NCGC00015730-11', 'NCGC00094149-01', 'NCGC00094149-02', 'NCGC00094149-03', 'NCGC00094149-04', 'NCGC00261501-01', 'BS-14646', 'NEOSTIGMINE BROMIDE [EP MONOGRAPH]', 'MLS-0002855.P042', 'NEOSTIGMINE BROMIDE [USP MONOGRAPH]', 'NEOSTIGMINI BROMIDUM [WHO-IP LATIN]', 'EU-0100816', 'FT-0651572', 'N0358', 'C08197', 'C71473', 'D00995', 'N 2001', 'A803245', 'EN300-12576352', 'SR-01000000073-3', 'SR-01000000073-5', 'SR-01000000073-7', 'W-108598', '(3-Dimethylcarbamoyloxyphenyl)trimethylammonium Bromide', 'Q27105147', 'Neostigmine bromide, >=98% (HPLC and titration), powder', '(3-Hydroxyphenyl)trimethylammonium Bromide Dimethyl Carbamate', '[3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium bromide', 'Neostigmine bromide, European Pharmacopoeia (EP) Reference Standard', 'Neostigmine bromide, United States Pharmacopeia (USP) Reference Standard', 'Eustigmin bromide; Neoserine bromide', 'NEOSTIGMINE', 'Neostigmine (Bromide)', '114-80-7']	223.144104	1.10068	positive	mcebio	pluskal_mce_1D1_B22_id
WYDUSKDSKCASEF-UHFFFAOYSA-N	WYDUSKDSKCASEF	OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1	OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1	procyclidine	['procyclidine', 'Tricyclamol', 'Kemadrine', 'Tricoloid', 'Arpicolin', 'Elorine', 'Lergine', 'Vagosin', 'Osnervan', 'Spamol', 'Triciclidina', '77-37-2', 'Procyklidin', 'Metanin', 'Kemadrin', 'Procidlidina', 'Prociclidina', 'Procyclidinum', 'Prosyklidin', 'Triciloid', 'Procyclidinum [INN-Latin]', 'Prociclidina [INN-Spanish]', '1-Cyclohexyl-1-phenyl-3-(1-pyrrolidinyl)-1-propanol', '1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol', 'NSC 169103', 'Procyclidine (INN)', '1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol', 'C6QE1Q1TKR', 'NSC-169103', '1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol', 'CHEMBL86715', 'CHEBI:8448', 'Tricoloid; Tricyclamol; Vagosin', '1-Pyrrolidinepropanol, .alpha.-cyclohexyl-.alpha.-phenyl-', 'PROCYCLIDINE [INN]', 'Procyclidine [INN:BAN]', 'NSC169103', 'EINECS 201-023-0', 'UNII-C6QE1Q1TKR', 'BRN 0088563', '1-PYRROLIDINEPROPANOL, alpha-CYCLOHEXYL-alpha-PHENYL-', 'HSDB 7678', 'Spectrum_000862', 'Prestwick0_000844', 'Prestwick1_000844', 'Prestwick2_000844', 'Prestwick3_000844', 'Spectrum2_001298', 'Spectrum3_000557', 'Spectrum4_000489', 'Spectrum5_001224', 'PROCYCLIDINE [MI]', 'PROCYCLIDINE [HSDB]', 'PROCYCLIDINE [VANDF]', 'BSPBio_000827', 'BSPBio_002233', 'KBioGR_000977', 'KBioSS_001342', '5-20-01-00250 (Beilstein Handbook Reference)', '(+/-)-PROCYCLIDINE', 'DivK1c_000429', 'PROCYCLIDINE [WHO-DD]', 'SCHEMBL147344', 'SPBio_001335', 'SPBio_002748', 'BPBio1_000911', 'GTPL7280', 'DTXSID2023515', 'HY-B1487A', 'KBio1_000429', 'KBio2_001342', 'KBio2_003910', 'KBio2_006478', 'KBio3_001733', 'NINDS_000429', 'WYDUSKDSKCASEF-UHFFFAOYSA-N', 'BDBM50062598', 'WLN: T5NTJ A2XQR&- AL6TJ', 'DB00387', 'IDI1_000429', 'NCGC00018186-02', 'NCGC00018186-04', 'SBI-0051493.P003', 'AB00053533', 'CS-0013755', 'NS00001753', 'C07378', 'D08425', 'AB00053533_15', 'AB00053533_16', 'EN300-18536077', 'L001290', 'Q268997', '1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol', 'BRD-A31800922-003-05-3', 'BRD-A31800922-003-15-2', '.alpha.-Cyclohexyl-.alpha.-phenyl-1-pyrrolidinepropanol', '1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride', '1508-76-5', 'Procyclidine (hydrochloride)', 'Procyclidine hydrochloride', 'Procyclidine HCl', 'Tricyclamol hydrochloride', '(+-)-Procyclidine hydrochloride', '30953-84-5', 'alpha-Cyclohexyl-alpha-phenyl-1-pyrrolidinepropanol hydrochloride', '(R)-Tricylamol Iodide', 'NSC-757293', '1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride', 'CQC932Z7YW', 'MLS000028556', 'DTXSID8045357', '1-cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride', 'Procyclidine hydrochloride [USP]', '1-Pyrrolidinepropanol, alpha-cyclohexyl-alpha-phenyl-, hydrochloride (1:1)', 'SMR000058821', '1-Cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol hydrochloride', 'DTXCID6025357', 'Procyclidine hydrochloride (USP)', '(+/-)-Procyclidine hydrochlorid', 'CHEBI:8449', 'EINECS 216-141-8', 'UNII-CQC932Z7YW', 'SR-01000000095', 'Kemadrin (TN)', 'Prestwick_125', '(R)-ricylamol Iodide', 'Opera_ID_270', 'NCGC00016585-01', 'CAS-1508-76-5', 'CHEMBL1761', '()-Procyclidine hydrochlorid', 'MLS001076129', 'MLS002222170', 'SCHEMBL121684', 'SPECTRUM1500507', 'REGID_for_CID_207841', 'HMS1570J09', 'HMS1920L10', 'Pharmakon1600-01500507', 'HY-B1487', 'Tox21_110508', '1-Pyrrolidinepropanol, alpha-cyclohexyl-alpha-phenyl-, hydrochloride', 'CCG-39236', 'MFCD00079236', 'NSC757293', '1-Pyrrolidinepropanol, .alpha.-cyclohexyl-.alpha.-phenyl-, hydrochloride', '1-Pyrrolidinepropanol, alpha-cyclohexyl-alpha-phenyl-, monohydrochloride', 'Tox21_110508_1', 'CS-5893', 'NC00585', 'NSC 757293', 'PROCYCLIDINE HYDROCHLORIDE [MI]', 'NCGC00018186-07', 'NCGC00094769-01', 'NCGC00094769-02', 'NCGC00094769-03', 'NCGC00094769-04', 'BS-42188', 'PROCYCLIDINE HYDROCHLORIDE [MART.]', 'PROCYCLIDINE HYDROCHLORIDE [VANDF]', 'PROCYCLIDINE HYDROCHLORIDE [USP-RS]', 'PROCYCLIDINE HYDROCHLORIDE [WHO-DD]', 'FT-0674043', 'SW196436-3', 'D00782', 'PROCYCLIDINE HYDROCHLORIDE [ORANGE BOOK]', 'PROCYCLIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'J-008753', 'SR-01000000095-4', '5-ISOPROPYL-3-METHYLISOXAZOLE-4-CARBOXYLICACID', 'Q27108083', '( inverted exclamation markA)-Procyclidine hydrochlorid', '( inverted exclamation markA)-Procyclidine hydrochloride', '(R)-1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol hydrochloride', 'Procyclidine hydrochloride (1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride)', 'Procyclidine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(±)-Procyclidine hydrochlorid', 'procyclidine', 'Procyclidine (hydrochloride)', '1508-76-5']	287.224915	3.885690000000003	positive	mcebio	pluskal_mce_1D1_B22_id
QKYBZJLEMOZFFU-UHFFFAOYSA-N	QKYBZJLEMOZFFU	Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1	Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1	Ansofaxine	['Ansofaxine', 'Toludesvenlafaxine', 'ODVP2', 'LY-03005', '916918-80-4', 'LY03005', 'Toludesvenlafaxine [USAN]', 'A7CGH459FN', '4-Methylbenzoate of desvenlafaxine', 'LPM570065', 'UNII-A7CGH459FN', 'LPM-570065', 'LPM570065 FREE BASE', 'LPM-570065 FREE BASE', 'Odesmethylvenlafaxine 4-methylbenzoate ester', '[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate', '4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenyl 4-methylbenzoate', 'Benzoic acid, 4-methyl-, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenyl ester', 'Ruoxinlin', 'ANSOFAXINE [WHO-DD]', 'SCHEMBL902362', 'TOLUDESVENLAFAXINE [INN]', 'CHEMBL4227736', 'GTPL12766', 'HY-U00096A', 'EX-A8430', 'BDBM50459922', 'WHO 10991', 'AKOS040758455', 'DB15052', 'compound 71 [PMID: 28731336]', 'CS-0116334', 'p-Methylbenzoic acid 4-[1-(1-hydroxycyclohexyl)-2-(dimethylamino)ethyl]phenyl ester', '916918-84-8', 'Ansofaxine hydrochloride', 'LY03005 hydrochloride', 'Ansofaxine (hydrochloride)', 'LY-03005 hydrochloride', 'LPM570065 hydrochloride', 'V6Z6K3OQX4', '4-Methylbenzoate desvenlafaxine hydrochloride', '[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride', 'UNII-V6Z6K3OQX4', 'SCHEMBL901596', 'DTXSID101045804', 'BCP31009', 'HY-U00096', 'AKOS037515671', 'CS-7132', 'ANSOFAXINE HYDROCHLORIDE [WHO-DD]', 'MS-27297', 'F77965', 'TOLUDESVENLAFAXINE HYDROCHLORIDE ANHYDROUS', 'LY03005; LPM570065', 'Ansofaxine', 'Ansofaxine hydrochloride', '916918-84-8']	381.230394	3.928080000000003	positive	mcebio	pluskal_mce_1D1_B22_id
FIDOCHXHMJHKRW-VHQVDBNASA-N	FIDOCHXHMJHKRW	COCC12CCC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2	COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(OC(C)=O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2	Hypaconitine	['Hypaconitine', '6900-87-4', '[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate', 'Deoxymesaconitine', 'Japaconitine C1', 'Japaconitine C', 'Japaconitine B1', 'C08688', 'CHEBI:5831', 'SCHEMBL2848738', 'DTXSID50988763', '1ST40114', 'AC-35145', 'NS00094337', 'Q-201224', 'Q27106904', '(3S,6S,6aS,7R,7aR,8R,9R,10S,11S,11aR,12R,13R,14R)-11a-acetoxy-9,11-dihydroxy-6,10,13-trimethoxy-3-(methoxymethyl)-1-methyltetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocin-8-yl benzoate', '1279219-91-8', '8-(Acetyloxy)-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate', 'MFCD11041032', 'Hypaconitine', 'Hypaconitine', '6900-87-4']	615.304347	1.2324900000000023	positive	mcebio	pluskal_mce_1D1_B22_id
QKLPUVXBJHRFQZ-UHFFFAOYSA-N	QKLPUVXBJHRFQZ	Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1	Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1	Sulfaclozine	['Sulfaclozine', '102-65-8', '4-amino-N-(6-chloropyrazin-2-yl)benzenesulfonamide', 'Sulfachloropyrazine', 'Sulfaclozine [INN]', 'Sulfatyf', 'sulfalozine sodium', 'ESB-3', '69YP7Z48CW', 'Sulfaclozine (INN)', 'Sulfaclozine sodium monohydrate', 'Benzenesulfonamide, 4-amino-N-(6-chloro-2-pyrazinyl)-', '1416711-61-9', 'N(sup 1)-(6-Chloropyrazinyl)sulfanilamide', '4-amino-N-(6-chloro-2-pyrazinyl)benzenesulfonamide', 'Sulphachlorpyrazine sodium', 'Sulfaclozina', 'Sulfaclozinum', '4-Amino-N-(6-chloro-pyrazin-2-yl)-benzene-13C6-sulfonamide', 'Sulfachlorpyrazin', 'Sulfaclozinum [INN-Latin]', 'Sulfaclozina [INN-Spanish]', 'UNII-69YP7Z48CW', 'EINECS 203-044-0', 'N1-(6-Chlor-2-pyrazinyl)sulfanilamid', 'ESB3', 'SULFACLOZINE [MART.]', '27890-59-1', 'SCHEMBL2109909', 'CHEMBL2105493', 'DTXSID60144515', 's4898', 'AKOS015896008', 'CCG-267315', 'CS-5127', 'NCGC00183279-01', 'HY-19285', 'sulfaclozine sodium;sulfachlopryrazine sodium', 'FT-0659201', 'NS00000001', 'Sulfaclozine 1000 microg/mL in Acetonitrile', 'D08537', 'A800596', 'Q-201758', 'Q27264391', '4-azanyl-N-(6-chloranylpyrazin-2-yl)benzenesulfonamide', 'n-(5-chloro-3-pyrazine)-4-aminobenzenesulfonainino sodium monohydrate', '23307-72-4', 'Sulfaclozine (sodium)', 'Sodium sulfaclozine', 'Sulfaclozine sodium', 'Sodium ((4-aminophenyl)sulfonyl)(6-chloropyrazin-2-yl)amide', 'sodium;(4-aminophenyl)sulfonyl-(6-chloropyrazin-2-yl)azanide', 'EINECS 245-571-9', 'UNII-V2DM5B10CP', 'V2DM5B10CP', 'Sodium N-(6-chloropyrazinyl)sulphanilamidate', 'Benzenesulfonamide, 4-amino-N-(6-chloropyrazinyl)-, monosodium salt', 'Sulfachloropyrazine sodium 100 microg/mL in Acetonitrile', 'Sulfanilamide, N1-(5-chloropyrazinyl)-, monosodium salt', 'C10H8ClN4NaO2S', 'SODIUM SULFACHLOROPYRAZINE', 'DTXSID00945982', 'HY-19285A', 'AKOS015963164', 'Benzenesulfonamide, 4-amino-N-(6-chloro-2-pyrazinyl)-, sodium salt (1:1)', 'CS-0102985', 'A918613', 'W-108866', 'W-110563', 'Q27291449', 'Sulfaclozine sodium, VETRANAL(TM), analytical standard', '4-Amino-N-(6-chloropyrazin-2-yl)-N-sodiobenzenesulfonamide', 'Sodium((4-aminophenyl)sulfonyl)(6-chloropyrazin-2-yl)amide', 'SULFANILAMIDE, N1-(6-CHLOROPYRAZINYL)-, MONOSODIUM SALT', 'Sodium (4-aminobenzene-1-sulfonyl)(6-chloropyrazin-2-yl)azanide', 'Sulfachloropyrazine (sodium)', 'Sulfaclozine', 'Sulfaclozine (sodium)', '23307-72-4']	284.013474	0.6437700000000001	negative	mcebio	pluskal_mce_1D1_B22_id
PSOJDGBGVBEYJX-UHFFFAOYSA-N	PSOJDGBGVBEYJX	N#Cc1cc2c(ccc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c2)[nH]1	N#Cc1cc2c(ccc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c2)[nH]1	MI-136	['MI-136', '1628316-74-4', '5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile', 'CHEMBL3780497', '5-[(4-{[6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidin-4-Yl]amino}piperidin-1-Yl)methyl]-1h-Indole-2-Carbonitrile', '5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile', 'SCHEMBL16030456', 'MI136', 'BCP20862', 'EX-A2339', 'BDBM50156121', 'MI 136', 's7815', 'AKOS027423555', 'MI 136; MI136', 'CCG-269451', 'CS-5526', 'MI-136?', 'AC-33616', 'BS-16079', 'HY-19319', 'C73128', 'A925466', 'Q27454240', '1H-Indole-2-carbonitrile, 5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-piperidinyl]methyl]-', '3XY', '5((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile', 'MI-136', 'MI-136', '1628316-74-4']	470.15005	3.8240000000000016	both	mcebio	pluskal_mce_1D1_B22_id
MWGXGTJJAOZBNW-UHFFFAOYSA-N	MWGXGTJJAOZBNW	Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1	Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1	nu2058	['nu2058', '161058-83-9', '6-(cyclohexylmethoxy)-9H-purin-2-amine', '6-O-CYCLOHEXYLMETHYL GUANINE', 'NU 2058', 'NU-2058', 'O6-Cyclohexylmethylguanine', '2-amino-6-[(cyclohexylmethyl)oxy]purine', '9H-Purin-2-amine, 6-(cyclohexylmethoxy)-', 'O(6)-cyclohexylmethylguanine', 'O6-(Cyclohexylmethyl)guanine', 'CHEMBL269881', '884MN6AR44', 'MFCD05664734', '1H-Purin-2-amine, 6-(cyclohexylmethoxy)-', '2-amino-6-cyclohexylmethoxypurine', '2-amino-6-((cyclohexylmethyl)oxy)purine', '1e1v', '1h1p', 'O-Cyclohexylmethylguanine', '6-(cyclohexylmethoxy)-7H-purin-2-amine', 'O6-Cyclohexylmethyl guanine', 'BUTYLISO-PROPYLSULFIDE', 'MLS001074898', 'UNII-884MN6AR44', 'BDBM5485', 'SCHEMBL3462331', 'SCHEMBL21067725', 'EX-A790', 'HMS2233F06', 'HMS3262L18', 'HMS3372K06', 'BCP19068', 'Tox21_500938', 'BDBM50235341', 'NSC707619', 's5316', 'AKOS022181492', 'AKOS028109282', 'AKOS037515506', 'CCG-222242', 'CS-4977', 'DB02407', 'LP00938', 'NSC-707619', 'SDCCGSBI-0633770.P001', '6-Cyclohexylmethoxy-9H-purin-2-ylamine', 'SMP2_000088', 'NCGC00165843-01', 'NCGC00261623-01', 'AC-35310', 'BS-16044', 'HY-19316', 'NCI60_038221', 'NU2058, >98% (HPLC)', 'SMR000568417', '2-AMINO-6-(CYCLOHEXYLMETHOXY)PURINE', 'FT-0700226', 'N0958', 'NS00069511', 'A883143', 'J-009777', 'Q27093409', 'nu2058', 'NU2058', '161058-83-9']	247.14331	0.6227599999999993	positive	mcebio	pluskal_mce_1D1_B22_id
BQJRUJTZSGYBEZ-YVQNUNKESA-N	BQJRUJTZSGYBEZ	CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC	CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC	Phorbol 12,13-dibutyrate	['Phorbol 12,13-dibutyrate', '37558-16-0', 'PDBU', 'Phorbol dibutyrate', 'Phorbol 12,13-dibutanoate', 'Phorbol-12,13-dibutyrate', 'PHORBOL12,13-DIBUTYRATE', '(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate', '61557-88-8', 'CHEBI:17598', '67MX82CL58', 'MFCD00036783', '[(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate', 'Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester', 'Phorbol dibutyrate;PDBu', 'SR-05000002331', 'CHEMBL27768', 'NSC 622507', '4Alpha-Phorbol 12,13-Dibutyrate', 'UNII-67MX82CL58', 'NSC622507', '[butanoyloxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] butanoate', 'NSC-622507', 'PKC Activator II', 'Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester', 'SCHEMBL162855', 'DTXSID50958628', 'BQJRUJTZSGYBEZ-YVQNUNKESA-N', '[3H]-Phorbol 12,13-Dibutyrate', 'Phorbol 12,13-Dibutyrate >99%', 'HSCI1_000181', '4-.beta.-Phorbol 12,13-dibutyrate', 'AKOS024458006', 'CCG-208247', 'NCGC00163607-01', 'Butanoic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9ah-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester, (1aR-(1a-alpha,1b-beta,4a-beta,7a-alpha,7b-alpha,8-alpha,9-beta,9a-alpha))-', 'Butanoic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-', 'Butanoic acid, diester with 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropya(3,4)benz(1,2-e)azulen-5-one, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-', 'HY-18985', 'MS-29372', 'CS-0014826', 'C03634', 'Phorbol 12,13-dibutyrate, >=98% (TLC), powder', 'Q7187368', 'SR-05000002331-2', 'SR-05000002331-3', 'BRD-K81365681-001-01-8', '(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-Decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9,9a-diyl butanoic acid ester', 'Butanoic acid, (1aR,1bS,4aR,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester', 'Phorbol dibutyrate; PDBu', 'Phorbol 12,13-dibutyrate', 'Phorbol 12,13-dibutyrate', '37558-16-0']	504.272318	2.6321000000000003	both	mcebio	pluskal_mce_1D1_B22_id
VYQNWZOUAUKGHI-UHFFFAOYSA-N	VYQNWZOUAUKGHI	Oc1ccc(OCc2ccccc2)cc1	Oc1ccc(OCc2ccccc2)cc1	Monobenzone	['Monobenzone', '4-Benzyloxyphenol', '103-16-2', '4-(Benzyloxy)phenol', 'Hydroquinone monobenzyl ether', 'Benoquin', 'P-(BENZYLOXY)PHENOL', 'Benzoquin', 'Monobenzyl hydroquinone', 'Hydroquinone benzyl ether', 'Leucodinine', 'Monobenzon', 'Superlite', 'Agerite alba', '4-(Phenylmethoxy)phenol', 'p-Hydroxyphenyl benzyl ether', 'Dermochinona', 'Carmifal', 'Depigman', 'Pigmex', 'Benzyl p-hydroxyphenyl ether', 'Monobenzyl ether hydroquinone', 'Alba-Dome', '4-(Benzyloxyl)phenol', 'Agerite', 'Benzyl hydroquinone', 'Phenol, 4-(phenylmethoxy)-', 'Monobenzona', 'Monobenzonum', 'Monobenzone [INN]', '4-phenylmethoxyphenol', 'Monobenzonum [INN-Latin]', 'Monobenzona [INN-Spanish]', 'Superlite (antioxidant)', 'P-BENZYLOXYPHENOL', 'Monobenzyl Ether of Hydroquinone', 'Alba', 'Hydrochinon monobenzylether [Czech]', 'Phenol, p-(benzyloxy)-', 'Hydrochinon monobenzylether', '4-Benzyloxy-phenol', '4-phenylmethoxy-phenol', 'NSC 2132', 'NSC-2132', 'MFCD00002333', '9L2KA76MG5', 'CHEBI:34380', 'Monobenzone (Benoquin)', '4-benzyloxy phenol', 'PBP', 'DTXSID2020717', 'NSC33918', 'NCGC00016360-01', 'CAS-103-16-2', 'WLN: QR DO1R', 'MONOBENZONE (MART.)', 'MONOBENZONE [MART.]', 'MONOBENZONE (USP-RS)', 'MONOBENZONE [USP-RS]', 'DTXCID00717', 'MONOBENZONE (USP MONOGRAPH)', 'MONOBENZONE [USP MONOGRAPH]', 'Benoquin (TN)', 'HSDB 4019', 'SR-05000001819', 'Monobenzone (USP/INN)', 'Monobenzone [USP:INN]', 'EINECS 203-083-3', 'BRN 1958305', 'UNII-9L2KA76MG5', '4-benzoxyphenol', 'AI3-14325', '4-benzyloxylphenol', 'p-benzyloxy phenol', 'p-benzyloxy-phenol', 'Monobenzone, USP', '4(benzyloxy)phenol', '(p)-Benzyloxyphenol', 'MBEH', '4-(benzyloxy)-phenol', 'para-(Benzyloxy)phenol', 'MONOBENZONE [MI]', 'Prestwick0_000912', 'Prestwick1_000912', 'Prestwick2_000912', 'Prestwick3_000912', 'MONOBENZONE [HSDB]', 'MONOBENZONE [VANDF]', 'CHEMBL1388', 'Oprea1_698781', 'SCHEMBL35631', 'BSPBio_000784', 'MONOBENZONE [WHO-DD]', '4-(Benzyloxy)phenol, 98%', '4-06-00-05728 (Beilstein Handbook Reference)', 'BIDD:ER0003', 'SPBio_002973', 'BPBio1_000864', 'GTPL6830', '4-(Benzyloxy)phenol, >=99%', 'D11AX13', 'MONOBENZONE [ORANGE BOOK]', 'NSC2132', 'HMS1570H06', 'HMS1580P12', 'HMS2097H06', 'HMS3655K15', 'HMS3714H06', 'Pharmakon1600-01503031', '4-(Benzyloxy)phenol (Monobenzone)', 'BCP09974', 'CS-B0870', 'Tox21_110396', 'Tox21_201147', 'BDBM50410520', 'NSC-33918', 'NSC758211', 's1652', 'AKOS000119555', 'Tox21_110396_1', 'AC-2492', 'CCG-213094', 'DB00600', 'NSC-758211', 'PS-8213', 'NCGC00016360-02', 'NCGC00016360-03', 'NCGC00016360-05', 'NCGC00016360-06', 'NCGC00258699-01', 'HY-30272', 'SY001650', 'AB00513959', 'AM20020110', 'B1104', 'FT-0616695', 'NS00001735', 'SW197310-3', 'EN300-20495', 'D05072', 'F11201', 'AB00513959-03', 'AB00513959_04', 'AB00513959_05', 'A800687', 'Q-200440', 'Q2768526', 'SR-05000001819-1', 'SR-05000001819-2', 'SR-05000001819-3', 'BRD-K54262262-001-01-7', 'BRD-K54262262-001-06-6', 'F0777-0782', 'Z104478412', 'Hydroquinone Monobenzylether; 4-Benzyloxyphenol; 4-(Benzyloxy)phenol', 'Monobenzone, United States Pharmacopeia (USP) Reference Standard', 'Hydroquinone monobenzylether', 'ACT04723', 'STL283939', '4-(Benzyloxy)phenol ;  Hydroquinone monobenzyl ether ;  PBP ;  Monobenzone', 'Monobenzone', 'Monobenzone', '103-16-2']	200.08373	1.99167	missing	mcebio	pluskal_mce_1D1_B22_id
GROMEQPXDKRRIE-UHFFFAOYSA-N	GROMEQPXDKRRIE	Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	Rimeporide	['Rimeporide', '187870-78-6', 'EMD-87580', 'Rimeporide [INN]', 'Rimeporide free base', 'N-carbamimidoyl-2-methyl-4,5-bis(methylsulfonyl)benzamide', 'N-(diaminomethylidene)-2-methyl-4,5-bis(methylsulfonyl)benzamide', 'QH6B4V5743', 'N-(Aminoiminomethyl)-4,5-bis(methanesulfonyl)-2-methylbenzamide', 'UNII-QH6B4V5743', 'SCHEMBL1019630', 'CHEMBL2107802', 'DTXSID30870177', 'GROMEQPXDKRRIE-UHFFFAOYSA-N', 'BCP30682', 'AKOS037515659', 'DB12861', 'BS-16171', 'HY-19273', 'CS-0015014', 'NS00069650', 'EMD-87580, >=98% (HPLC)', 'D80911', '2-methyl-4,5di (methylsulfonyl)-benzoyl-guanidine', 'N-(4,5-bismethanesulfonyl-2-methylbenzoyl)guanidine', 'EMD-87580 pound>>EMD 87580 pound>>EMD87580', 'Q21098945', 'N-diaminomethylene-2-methyl-4,5-di(methylsulfonyl)benzamide', 'Rimeporide', 'Rimeporide', '187870-78-6']	333.045313	-1.1098199999999976	both	mcebio	pluskal_mce_1D1_B22_id
STBWJPWQQLXSCK-UHFFFAOYSA-N	STBWJPWQQLXSCK	CCN(CCCS(=O)(=O)O)c1cc(OC)ccc1	CCN(CCCS(=O)(=O)O)c1cc(OC)ccc1	SCHEMBL245816	['SCHEMBL245816', 'n-ethyl-n-(3-sulfopropyl) m-anisidine', '82611-88-9', 'ADPS', 'ESPAS', 'N-Ethyl-N-(3-sulfopropyl)-m-anisidine sodium salt', 'N-Ethyl-N-(3-sulfopropyl)-3-methoxyaniline sodium salt', 'Sodium 3-(ethyl(3-methoxyphenyl)amino)propane-1-sulfonate', 'sodium;3-(N-ethyl-3-methoxyanilino)propane-1-sulfonate', '1-Propanesulfonic acid, 3-[ethyl(3-methoxyphenyl)amino]-, sodium salt', 'N-Ethyl-N-(3-sulfopropyl)-3-methoxyaniline sodium salt monohydrate', 'SCHEMBL309046', 'BCP06985', 'MFCD00083320', 'AKOS015902905', 'AKOS016003461', 'AC-24642', 'HY-15904', 'DB-056639', 'N-ethyl-N-(3-sulfopropyl)-M-anisidine*sodium', 'N-2505', 'SCHEMBL245816', 'ADPS', '82611-88-9']	273.103479	0.95638	both	mcebio	pluskal_mce_1D1_B23_id
BBDGBGOVJPEFBT-UHFFFAOYSA-N	BBDGBGOVJPEFBT	c1cc(-c2c3ncc(-c4ccc(N5CCNCC5)cc4)cn3nc2)c2cccnc2c1	c1cc(-c2c3ncc(-c4ccc(N5CCNCC5)cc4)cn3nc2)c2cccnc2c1	LDN-212854	['LDN-212854', '1432597-26-6', 'BMP Inhibitor III', 'LDN212854', '5-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline', 'LDN 212854', '5-[6-[4-(1-Piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', '5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', '5-(6-(4-(1-Piperazinyl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline', 'CHEMBL2385591', 'SCHEMBL16025991', 'EX-A425', 'BDBM102618', 'HMS3653M11', 'BCP08633', 'BCP14671', 's7147', 'AKOS026750252', 'CCG-268725', 'CS-3212', 'SB19484', 'NCGC00386324-08', 'AC-31402', 'AS-16555', 'HY-15897', 'LDN 212854;LDN212854', 'FT-0768343', 'SW220045-1', 'VU0472597-1', 'C72696', 'quinoline, 5-[6-[4-(1-piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-', 'DA-33440', 'LDN-212854', 'LDN-212854', '1432597-26-6']	406.190595	2.23782	positive	mcebio	pluskal_mce_1D1_B23_id
NJMYODHXAKYRHW-DVZOWYKESA-N	NJMYODHXAKYRHW	OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	Flupentixol	['Flupentixol', 'cis-Flupentixol', 'Fluanxol', 'cis-(Z)-Flupenthixol', 'FLUPENTHIXOL', 'Fluxanxol', 'Emergil', 'cis-Flupenthixol', 'Siplaril', 'Siplarol', 'ALPHA-FLUPENTHIXOL', '53772-82-0', 'Zuflupentixol', 'LC 44', 'Flupenthixole', '2709-56-0', 'FA0UYH6QUO', '2-[4-[(3Z)-3-[2-(Trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol', 'Fluphenthixol', 'cis-(Z)-Flupenthixol dihydrochloride', 'DTXSID9046310', 'CHEBI:10454', 'N 7009', 'N-7009', '4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol', '4-(3-(2-(Trifluoromethyl)thioxanthen-9-ylidene)propyl)-1-piperazineethanol', '1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-', '1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, (Z)-', 'NCGC00162179-02', '1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)thioxanthen-9-ylidene)propyl)-', '(Z)-4-[3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]piperazine-1-ethanol', 'DTXCID7026310', 'MLS001332581', 'Flupentixolum [INN-Latin]', '(Z)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazine-1-ethanol', '1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-', '2-Trifluoromethyl-9-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene)thioxanthene', '4-[3-[2-(trifluoromethyl)-9h-thioxanthen-9-ylidene]propyl]-1-piperazineethanol', 'CAS-53772-82-0', 'UNII-FA0UYH6QUO', 'SMR000875208', 'EINECS 220-304-9', 'EINECS 258-756-4', 'Flupentixolo', 'Flurentixol', 'Flupentixol [INN:BAN:DCF]', 'cis flupenthixol', '(Z)-flupentixol', '1-Piperazineethanol, 4-[(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-', '2-Trifluoromethyl-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]thioxanthene', 'cis(Z)Flupenthixol', '1-PIPERAZINEETHANOL, 4-((3Z)-3-(2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE)PROPYL)-', 'Depixol (TN)', 'Flupentixol (INN)', 'Z-FLUPENTHIXOL', 'Z-FLUPENTIXOL', 'Prestwick2_000340', 'Prestwick3_000340', 'Biomol-NT_000021', 'FLUPENTIXOL, (Z)-', '(Z)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol', '.ALPHA.-FLUPENTHIXOL', 'UNII-21HMQ851IS', 'Lopac0_000528', 'SCHEMBL34200', 'BSPBio_000379', 'GTPL948', 'CHEMBL54661', '21HMQ851IS', 'BPBio1_000417', 'BPBio1_001183', 'BDBM79172', '(Z)-2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol', 'cid_10140115', 'LC-44', 'Tox21_112003', 'Tox21_112003_1', 'CCG-204618', 'DB00875', 'SDCCGSBI-0050511.P002', 'NCGC00162179-01', 'NCGC00162179-03', 'NCGC00162179-04', 'NCGC00162179-05', 'NCGC00162179-06', 'NCGC00162179-08', 'NCGC00162179-12', 'NS00010409', 'D01044', 'EN300-21702589', 'L000972', 'Q420350', 'W-107130', 'BRD-K70487031-001-01-0', '(Z)-2-(4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethanol', '2-(4-(3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl)-1-piperazinyl)ethanol #', '2-Trifluoromethyl-9-(3-(4-(.beta.-hydroxyethyl)-1-piperazinyl)propylidene)thioxanthene', '2-(4-{3-[(9Z)-2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE]PROPYL}PIPERAZIN-1-YL)ETHAN-1-OL', '2-[4-[(3Z)-3-[2-(trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol;hydrochloride', '2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazino]ethanol;hydrochloride', '4-((3Z)-3-(2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE)PROPYL)-1-PIPERAZINEETHANOL', '2413-38-9', 'Flupentixol dihydrochloride', '51529-01-2', 'Flupenthixol dihydrochloride', 'Flupentixol HCl', 'cis-(Z)-Flupentixol Dihydrochloride', 'Fupentixol dihydrochloride', '(Z)-Flupenthixol dihydrochloride', 'Flupenthixol 2HCl', '(E/Z)-Flupentixol Dihydrochloride', 'Flupenthixol, dihydrochloride', 'FX 703', 'Flupentixol dihydrochloride cis-(Z)', '96L0Z069N1', 'cis-(Z)-Flupentixol (dihydrochloride)', 'Flupentixol hydrochloride', '(Z)-4-[3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazineethanol dihydrochloride', '2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol;dihydrochloride', '1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, dihydrochloride, (Z)-', '(Z)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol dihydrochloride', 'EINECS 219-321-4', 'NSC 170952', 'UNII-96L0Z069N1', 'Prestwick_902', 'cis-flupenthixol 2HCl', 'UNII-HAT84MLQ6Z', 'HAT84MLQ6Z', '1-Piperazineethanol, 4-(3-(2-trifluoromethylthioxanth-9-ylidene)propyl)-, dihydrochloride', '4-(3-(2-(Trifluoromethyl)thioxanthen-9-ylidene)propyl)-1-piperazineethanol dihydrochloride', 'cis-Flupenthixol hydrochloride', '1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, dihydrochloride', 'cis-flupenthixol dihydrochloride', '(Z)-flupentixol dihydrochloride', 'SCHEMBL1153162', 'CHEMBL1496351', 'EX-A352', 'CHEBI:180489', 'Flupentixol dihydrochloride (JAN)', 'cis-(Z)-FlupentixolDihydrochloride', 'DTXSID501017247', 'HMS1569C21', 'Cis(Z)-Flupentixol Dihydrochloride', '4-[3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazineethanol dihydrochloride', 'CIS-FLUPENTIXOL HYDROCHLORIDE', 'Tox21_500528', 'MFCD00069278', 's3664', 'AKOS025401529', 'AC-2136', 'CCG-221832', 'LP00528', '1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)thioxanthen-9-ylidene)propyl)-, dihydrochloride', 'NCGC00093921-01', 'NCGC00261213-01', '.ALPHA.-FLUPENTHIXOL HYDROCHLORIDE', '4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazine-1-ethanol dihydrochloride', 'BS-16961', 'FLUPENTIXOL DIHYDROCHLORIDE, (Z)-', 'HY-15856', 'Thioxanthene, 9-(3-(4-(2-hydroxyethyl)piperazinyl)propylidene)-2-trifluoromethyl-, dihydrochloride', 'CS-0009393', 'EU-0100528', 'F-114', 'D02236', 'SR-01000076232', 'J-015359', 'SR-01000076232-1', 'Q27271910', 'cis-(Z)-Flupenthixol dihydrochloride, >=98% (HPLC), solid', '(Z)-2-(4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethanol dihydrochloride', '(Z)-4-[3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazine-ethanol dihydrochloride', '1-(2-hydroxyethyl)-4-{(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazinediium dichloride', '1-PIPERAZINEETHANOL, 4-((3Z)-3-(2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE)PROPYL)-, DIHYDROCHLORIDE', '1-PIPERAZINEETHANOL, 4-(3-((3Z)-2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE)PROPYL)-, HYDROCHLORIDE (1:2)', '2-(4-{(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol--hydrogen chloride (1/2)', '2-(4-{(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol dihydrochloride', '4-[3-[(3Z)-2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazineethanol Hydrochloride', 'Flupentixol', 'Flupentixol dihydrochloride', '2413-38-9']	434.163969	4.221550000000003	positive	mcebio	pluskal_mce_1D1_B23_id
BDUHCSBCVGXTJM-IZLXSDGUSA-N	BDUHCSBCVGXTJM	COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1	COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1	nutlin-3B	['nutlin-3B', '675576-97-3', 'Nutlin-3', 'nutlin 3', 'Nutlin 3b', 'FJA1772CVW', '(+)-Nutlin-3', 'CHEMBL2152332', 'CHEBI:46742', '4-[(4R,5S)-4,5-Bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one', '2-Piperazinone, 4-(((4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-(4-methoxy-2-(1-methylethoxy)phenyl)-1H-imidazol-1-yl)carbonyl)-', '4-((4R,5S)-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one', '4-[(4R,5S)-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one', '4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-2-piperazinone', 'cis-4-{[4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl}piperazin-2-one', 'rel-4-{[(4R,5S)-4,5-bis(4-chlorophenyl)-2-{2-[(propan-2-yl)oxy]-4-methoxyphenyl}-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-2-one', 'UNII-FJA1772CVW', '4-(((4R,5S)-4,5-BIS(4-CHLOROPHENYL)-4,5-DIHYDRO-2-(4-METHOXY-2-(1-METHYLETHOXY)PHENYL)-1H-IMIDAZOL-1-YL)CARBONYL)-2-PIPERAZINONE', 'Nutlin (3b)', 'Nutlin (3)', 'Nutlin-3, (+)-', 'MLS006010832', 'DTXSID3044330', 'SCHEMBL13233382', 'DTXSID20217890', '(+/-)-4-[4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydro-imidazole-1-carbonyl]-piperazin-2-one', '4-(cis-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one', 'BCP05162', 'EX-A1360', 'BDBM50392532', 's8065', 'AKOS024457911', 'BCP9001004', 'CCG-270135', 'CS-0727', 'Nutlin-3, >=98% (HPLC), powder', 'NCGC00263124-01', 'AC-35271', 'AC-35940', 'AS-79867', 'BP-27838', 'HY-15335', 'SMR004701759', 'N1195', 'E78795', 'Q7070462', '4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one', 'nutlin-3B', 'Nutlin-3b', '675576-97-3']	580.164411	4.796850000000005	both	mcebio	pluskal_mce_1D1_B23_id
WLKOCYWYAWBGKY-CPNJWEJPSA-N	WLKOCYWYAWBGKY	CCN(CC)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1	CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1	DY131	"['DY131', '95167-41-2', 'Benzoic acid, p-hydroxy-, (p-(diethylamino)benzylidene)hydrazide', 'DY 131', 'GSK 9089', 'GSK-9089', '5VWV92039E', 'C18H21N3O2', '(E)-DY131', 'N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide', 'Benzoic acid, 4-hydroxy-, ((4-(diethylamino)phenyl)methylene)hydrazide', 'Benzoic acid, 4-hydroxy-, 2-((4-(diethylamino)phenyl)methylene)hydrazide', '849764-85-8', 'GSK9089', ""N'-{[4-(diethylamino)phenyl]methylidene}-4-hydroxybenzohydrazide"", ""(E)-N'-(4-(diethylamino)benzylidene)-4-hydroxybenzohydrazide"", ""N-(4-(Diethylaminobenzylidenyl)-N'-(4-hydroxybenzoyl)-hydrazine"", 'UNII-5VWV92039E', ""(E)-N'-[4-(Diethylamino)benzylidene]-4-hydroxybenzohydrazide"", 'CHEMBL192509', 'SCHEMBL1131313', 'BDBM22439', 'CHEBI:93087', 'EX-A121', 'CHEBI:228584', 'HMS3413A06', 'HMS3677A06', 'VDA16741', 'HB2491', 'MFCD00715585', ""N'-((1E)-(4-(diethylamino)phenyl)methylene)-4-hydroxybenzohydrazide"", 's5364', 'AKOS001103843', 'CCG-267593', 'NCGC00092349-01', 'NCGC00092349-02', 'AC-35431', 'AS-55821', 'HY-15483', 'DY 131, >=98% (HPLC)', 'EN300-1700019', 'EN300-21038927', 'BRD-K62353524-001-01-8', 'Z49615781', ""N'-(4-(Diethylamino)benzylidene)-4-hydroxybenzohydrazide"", ""(e)-N'-(4-(diethylamino) benzylidene)-4-hydroxybenzohydrazide"", ""N-(4-(Diethylaminobenzylidenyl)-N'-( 4-hydroxybenzoyl)-hydrazine"", ""N''-[(1E)-[4-(diethylamino)phenyl]methylidene]-4-hydroxybenzohydrazide"", ""N'-[(E)-[4-(diethylamino)phenyl]methylidene]-4-hydroxybenzohydrazide"", ""N-(4-(Diethylaminobenzylidenyl)-N'-(4-hydroxybenzoyl) hydrazine"", 'DY131', 'DY131', '95167-41-2']"	311.163377	2.04986	positive	mcebio	pluskal_mce_1D1_B23_id
ZTOJFFHGPLIVKC-XPWSMXQVSA-N	ZTOJFFHGPLIVKC	CCn1c(=NN=c2sc3c(ccc(S(=O)(=O)O)c3)n2CC)sc2c1ccc(S(=O)(=O)O)c2	CCn1/c(=N\N=c2\sc3c(ccc(S(=O)(=O)O)c3)n2CC)sc2c1ccc(S(=O)(=O)O)c2	ABTS	['ABTS', 'ABTS (ammonium salt)', '3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid', 'SCHEMBL432548', '(2E)-3-ethyl-2-[(E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid', 'Q287582', '28752-68-3', '30931-67-0', 'ABTS (diammonium salt)', 'SCHEMBL21840', 'HY-15902', 'Z56895686', 'DIAMMONIUM 2,2`-AZINO-BIS(3-ETHYLBENZOTHIAZOLINE-6-SULFONIC ACID)', 'AzBTS-(NH4)2', 'ABTS', 'ABTS (diammonium salt)', '30931-67-0']	514.010918	3.3957200000000016	both	mcebio	pluskal_mce_1D1_B23_id
IRDIXDXDSUBHIU-NRFANRHFSA-N	IRDIXDXDSUBHIU	O=C(O)c1c(NC(=O)C(Cc2ccccc2)NCc2ccccc2)ccc(I)c1	O=C(O)c1c(NC(=O)[C@H](Cc2ccccc2)NCc2ccccc2)ccc(I)c1	CW069	['CW069', '1594094-64-0', 'CW-069', '(S)-2-(2-(Benzylamino)-3-phenylpropanamido)-5-iodobenzoic acid', '2-[(2S)-2-(BENZYLAMINO)-3-PHENYLPROPANAMIDO]-5-IODOBENZOIC ACID', '5-Iodo-2-[[(2S)-1-oxo-3-phenyl-2-[(phenylmethyl)amino]propyl]amino]-benzoic acid', 'CW 069', 'EX-A280', 'MFCD28009372', 's7336', 'AKOS027338719', 'CCG-269688', '5-Iodo-2-[[(2S)-1-oxo-3-phenyl-2-[(phenylmethyl)amino]propyl]amino]benzoic acid', 'NCGC00371127-01', 'AC-33012', 'AS-55827', 'HY-15857', 'SW219359-1', 'A902161', 'J-690212', '(S)-2-(2-(Benzylamino)-3-phenylpropanamido)-5-iodobenzoicacid', '2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-5-iodobenzoic acid', 'benzoic acid, 5-iodo-2-[[(2S)-1-oxo-3-phenyl-2-[(phenylmethyl)amino]propyl]amino]-', 'A13735', 'CW069', 'CW-069', '1594094-64-0']	500.059691	3.7842600000000015	both	mcebio	pluskal_mce_1D1_B23_id
QNQZBKQEIFTHFZ-UHFFFAOYSA-N	QNQZBKQEIFTHFZ	CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1	CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1	LOXIGLUMIDE	['LOXIGLUMIDE', '107097-80-3', 'CR-1505', 'Loxiglumide [INN]', 'CR 1505', '4-(3,4-dichlorobenzamido)-5-((3-methoxypropyl)(pentyl)amino)-5-oxopentanoic acid', '77MPX3N42I', 'CHEMBL206025', 'DTXSID6057615', 'MFCD00866772', 'Loxiglumidum [Latin]', 'Loxiglumida [Spanish]', 'Loxiglumida', 'Loxiglumidum', 'UNII-77MPX3N42I', 'Loxizin', 'CCRIS 8590', 'Loxiglumide (JAN/INN)', 'LOXIGLUMIDE [MI]', 'LOXIGLUMIDE [JAN]', '(+-)-4-(3,4-Dichlorobenzamido)-N-(3-methoxypropyl)-N-pentylglutaramic acid', '(+-)-4-((3,4-Dichlorobenzoyl)amino)-5-((3-methoxypropyl)pentylamino)-5-oxopentanoic acid', '4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid', 'D,L-4-(3,4-Dichlorobenzoylamino)-5-(N-3-methoxypropylpentylamino)-5-oxo-pentanoic acid', 'LOXIGLUMIDE [MART.]', 'GTPL892', 'SCHEMBL385563', 'DTXCID7031404', 'CHEBI:31785', 'Loxiglumide, >=97% (HPLC)', 'EX-A619', 'BCP21488', 'HY-B2154', 'Tox21_113968', 'BDBM50185261', 'AKOS026750423', 'CCG-221884', 'CS-7580', 'PB12713', '4-[(3,4-dichlorobenzoyl)amino]-5-[(3-methoxypropyl)pentylamino]-5-oxopentanoic acid', 'NCGC00274083-01', 'NCGC00274083-04', 'AC-35377', 'AS-82272', 'BL166440', 'Pentanoic acid, 4-((3,4-dichlorobenzoyl)amino)-5-((3-methoxypropyl)pentylamino)-5-oxo-, (+-)-', 'CAS-107097-80-3', 'FT-0603098', 'FT-0758208', 'D01113', 'A847291', 'L000977', 'J-523898', 'Q27081501', '4-(3,4-dichlorobenzamido)-5-((3-methoxypropyl)(pentyl)amino)pentanoic acid', '(+/-)-4-(3,4-DICHLOROBENZAMIDO)-N-(3-METHOXYPROPYL)-N-PENTYLGLUTARAMIC ACID', '4-[(3,4-dichlorobenzoyl)amino]-5-(3-methoxypropyl-pentylamino)-5-oxopentanoic acid', '4-[(3,4-dichlorobenzoyl)amino]-5-[(3-methoxypropyl)pentylamino]-5-oxo-pentanoic acid', 'Pentanoc acd,4-[(3,4-dchlorobenzoyl)amno]-5-[(3-Methoxypropyl)pentylamno]-5-oxo-', 'pentanoicacid,4-((3,4-dichlorobenzoyl)amino)-5-((3-methoxypropyl)pentylamino)', 'DB-041501', 'LOXIGLUMIDE', 'Loxiglumide', '107097-80-3']	460.153177	3.9571900000000015	both	mcebio	pluskal_mce_1D1_B23_id
FHNINJWBTRXEBC-UHFFFAOYSA-N	FHNINJWBTRXEBC	Oc1c(N=Nc2ccc(N=Nc3ccccc3)cc2)c2ccccc2cc1	Oc1c(N=Nc2ccc(N=Nc3ccccc3)cc2)c2ccccc2cc1	Sudan III	['Sudan III', 'Solvent red 23', '85-86-9', 'C.I. Solvent Red 23', 'Cerasin Red', 'Toney Red', 'Cerasinrot', 'Fettscharlach', 'Fettrot', 'Sudan Red III', 'Rouge cerasine', 'Sudan 3', 'Organol Scarlet', 'Stearix Scarlet', 'Fettponceau G', 'Pyronalrot B', 'Fettscharlach LB', 'Tony Red', 'Cerotinscharlach R', 'Fat Scarlet LB', 'Organol Red BS', 'Somalia Red III', 'Soudan III', 'Motirot 2R', 'Sudan Red BK', 'Fat Red HRR', 'Fat Red R', 'Fat Red RS', 'Sudan G III', 'Sudan P III', 'Red ZH', 'Silotras Scarlet TB', 'Fat Soluble Red ZH', 'Schultz No. 31', 'Grasal Brilliant Red G', 'Grasan Brilliant Red G', 'C.I. 26100', 'D and C Red No. 17', 'Red No. 225', 'FD and C Red No. 17', 'D & C Red no. 17', '2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-', 'Ponceau, insoluble, OLG', '111440 Red', '1-[4-(Phenylazo)phenylazo]-2-naphthol', 'Tetrazobenzene-beta-naphthol', 'C.I. 23', 'Benzeneazobenzeneazo-beta-naphthol', 'Cerven rozpoustedlova 23', 'CI 26100', '1-(Phenylazophenylazo)-2-hydroxynaphthalene', '1071538-45-8', 'MFCD00003905', 'Rot C', 'Rot G', '1-(4-(Phenylazo)phenylazo)-2-naphthol', 'Sudan III, G', '1-((4-(Phenylazo)phenyl)azo)-2-naphthalenol', '1-((E)-(4-((E)-phenyldiazenyl)phenyl)diazenyl)naphthalen-2-ol', 'ND733RX3JN', 'SolventRed23', '2-NAPHTHALENOL, 1-((4-(PHENYLAZO)PHENYL)AZO)-', 'Tetrazobenzene-.beta.-naphthol', '2-Naphthol, 1-((p-(phenylazo)phenyl)azo)-', 'Fat Red, Bluish', 'Ponceau, OLG', 'Benzeneazobenzeneazo-.beta.-naphthol', 'NSC-65825', '1-[(E)-[4-[(E)-phenylazo]phenyl]azo]naphthalen-2-ol', '1-[[p-(Phenylazo)phenyl]azo]-2-naphthol', '2-Naphthol, 1-[[p-(phenylazo)phenyl]azo]-', 'red 17', '1-[[4-(Phenylazo)phenyl]azo]-2-naphthalenol', 'Fat Red (bluish)', '1-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalen-2-ol', '1-((4-(Phenyldiazenyl)phenyl)diazenyl)naphthalen-2-ol', 'Japan Red 225', 'Sudan III (G)', '2-Naphthalenol, 1-(2-(4-(2-phenyldiazenyl)phenyl)diazenyl)-', '2-Naphthalenol, 1-[2-[4-(2-phenyldiazenyl)phenyl]diazenyl]-', 'WLN: L66J BNUNR DNUNR&& CQ', 'Fat Red, Bluish (VAN)', 'Fat Ponceau G', 'Fat Soluble Sudan', 'CCRIS 7074', 'D & C Red #17', 'Cerven rozpoustedlova 23 [Czech]', 'EINECS 201-638-4', 'NSC 65825', 'UNII-ND733RX3JN', 'D&C Red No. 17', '1-((p-Phenylazo)phenyl)azo-2-naphthol', 'BRN 0931185', 'Sudanrot', 'AI3-02854', 'Sudan ?', 'Sudan III (C.I. 26100)', 'Sudan 3 100 microg/mL in Acetonitrile', 'DC Red 17', 'SUDAN III [MI]', 'SUDAN III [IARC]', 'Sudan IIISolvent Red 23', 'A204 TUDOR PHLOX', 'Sudan III, Technical grade', 'SCHEMBL52298', '4-16-00-00248 (Beilstein Handbook Reference)', 'AKA225 [INCI]', 'D&C RED NO.17', 'DC RED NO. 17', 'RED 17 [INCI]', 'SCHEMBL331733', 'SCHEMBL506289', 'D&C RED DYE NO 17', 'AKA225', 'Sudan III, analytical standard', 'CHEMBL2001927', 'DTXSID3041742', 'SCHEMBL10294618', 'SCHEMBL11882848', 'SCHEMBL11882853', 'SCHEMBL20138219', 'CHEBI:82535', 'SOLVENT RED 23 [INCI]', 'NSC8995', 'CI 26100 [INCI]', 'HY-D0931', 'NSC-8995', 'NSC65825', '1-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalen-2-ol', 's5165', 'Sudan Red (chromatographic standard)', 'D & C RED #17 [VANDF]', 'AKOS003581971', 'AKOS028109139', 'CCG-268054', 'D & C RED NO.17 K7007', 'LS-14923', 'CS-0016887', 'CS-0168962', 'FT-0631403', 'NS00000075', 'S0142', 'Sudan Red III, Sudan III, C.I. 26100', 'C19527', 'E75949', 'EN300-631706', '2-NAPHTHOL, 1-(P-PHENYULAZOPHENYLAZO)-', '1-((4-[Phenyldiazenyl]phenyl)diazenyl)-2-naphthol', '1-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-ol', 'Q1187765', '1-((E)-{4-[(E)-phenyldiazenyl]phenyl}diazenyl)-2-naphthol', '1-((4-(Phenyldiazenyl)phenyl)diazenyl)naphthalen-2-ol, tech grade', '1-((E)-(4-((E)-phenyldiazenyl)phenyl)diazenyl)-naphthalen-2-ol', 'Sudan III, certified by the Biological Stain Commission, BioXtra', '1-{[4-(phenyldiazenyl)phenyl]diazenyl}-2-naphthol', '1-[(E)-[4-[(E)-phenyldiazenyl]phenyl]diazenyl]naphthalen-2-ol', '1-[(E)-{4-[(E)-phenyldiazenyl]phenyl}diazenyl]naphthalen-2-ol', 'Sudan III-(naphthyl-[d6])', 'STL256855', 'DB-056885', 'Sudan Red III; Tetrazobenzene-β-naphthol; 111440 Red', 'Sudan III', 'Sudan III', '85-86-9']	352.132411	4.962930000000004	missing	mcebio	pluskal_mce_1D1_B23_id
ZEFNOZRLAWVAQF-UHFFFAOYSA-N	ZEFNOZRLAWVAQF	Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	dinitolmide	['dinitolmide', '2-Methyl-3,5-dinitrobenzamide', '148-01-6', 'Zoalene', '3,5-Dinitro-o-toluamide', 'Zoamix', 'Coccidine A', 'Coccidot', 'Benzamide, 2-methyl-3,5-dinitro-', 'Dinitolmida', 'Dinitrotoluamide', 'Zoalene [ANSI]', 'Methyldinitrobenzamide', 'Dinitolmidum', 'Salcostat', 'Dinitolmide [INN:BAN]', 'Zoalele', 'o-Toluamide, 3,5-dinitro-', 'AOX68RY4TV', 'NSC-758213', 'D.O.T.', 'DTXSID6042521', 'Dinitolmide (INN)', 'NCGC00094985-01', 'DINITOLMIDE [INN]', 'Dinitro-o-toluamide', 'DTXCID4022521', 'Caswell No. 932', 'C8H7N3O5', 'Dinitolmidum [INN-Latin]', 'Dinitolmida [INN-Spanish]', 'CAS-148-01-6', 'HSDB 7192', 'SR-01000872611', 'EINECS 205-706-4', 'UNII-AOX68RY4TV', 'EPA Pesticide Chemical Code 037510', 'BRN 1990738', 'Abilene', 'Coccidine', 'Zamix', '3,5-Dinitro-2-methylbenzamide', 'Whitsyn T', '2-methyl-3,5-dinitro-benzamide', 'Dinitolmide (Zoalene)', 'Spectrum_001272', 'DINITOLMIDE [MI]', 'Dinitolmide, BAN, INN', 'Spectrum2_000677', 'Spectrum3_001545', 'Spectrum4_000732', 'Spectrum5_001231', 'DINITOLMIDE [HSDB]', 'DINITOLMIDE [MART.]', 'SCHEMBL43712', '3,5-Dinitro-ortho-toluamide', 'BSPBio_002990', 'KBioGR_001024', 'KBioSS_001752', 'ZOALENE [GREEN BOOK]', '3-09-00-02316 (Beilstein Handbook Reference)', 'MLS002695903', 'DivK1c_000214', 'SPECTRUM1503036', 'SPBio_000773', 'CHEMBL472565', 'D.O.T. (TN)', 'HMS500K16', 'KBio1_000214', 'KBio2_001752', 'KBio2_004320', 'KBio2_006888', 'KBio3_002490', '3,5-Dinitro-o-toluamide, 98%', 'CHEBI:174162', 'NINDS_000214', 'ZEFNOZRLAWVAQF-UHFFFAOYSA-N', 'HMS1922A07', 'HMS3089A22', 'HMS3652K20', 'Pharmakon1600-01503036', 'HY-B1004', 'Zoalene (500 ug/mL in Methanol)', 'Tox21_111374', 'Tox21_301320', 'CCG-40029', 'MFCD00072065', 'NSC758213', 's4141', '2-Methyl-3,5-dinitrobenzamide, 9CI', 'AKOS003282656', 'Tox21_111374_1', 'CS-4501', 'DB11480', 'NSC 758213', 'IDI1_000214', 'NCGC00094985-02', 'NCGC00094985-03', 'NCGC00094985-05', 'NCGC00255914-01', 'AC-20062', 'SMR001253784', 'VS-01441', 'SBI-0051752.P002', 'FT-0614722', 'NS00021673', 'SW219233-1', 'D07857', 'E77947', 'EN300-199771', 'AB00052301_04', 'Dinitolmide, VETRANAL(TM), analytical standard', 'Q4024614', 'SR-01000872611-2', 'SR-01000872611-3', 'W-108109', 'BRD-K93240442-001-02-7', 'BRD-K93240442-001-04-3', 'Z971222254', 'BBL003876', 'STK395739', 'DB-021326', 'dinitolmide', 'Dinitolmide', '148-01-6']	225.03857	0.0396800000000004	negative	mcebio	pluskal_mce_1D1_B23_id
NXZNYBUBXWWKCP-JMOWIOHXSA-N	NXZNYBUBXWWKCP	COc1ncc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4)C3)CC2)cc1	COc1ncc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4)C3)CC2)cc1	INCB 3284	['INCB 3284', '887401-92-5', 'UNII-0W6K09GAQB', 'INCB3284', 'INCB-3284', '0W6K09GAQB', 'CHEMBL1963131', 'INCB-003284', 'Benzamide, N-(2-(((3R)-1-(trans-4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl)-3-pyrrolidinyl)amino)-2-oxoethyl)-3-(trifluoromethyl)-', 'N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'CHEMBL1951778', 'INCB3284 free base', 'INCB 3284 enantiomer 1', 'SCHEMBL745198', 'GTPL9045', 'SCHEMBL5058151', 'SCHEMBL5058152', 'CHEMBL1951790', 'SCHEMBL14281986', 'NXZNYBUBXWWKCP-DNRQZRRGSA-N', 'NXZNYBUBXWWKCP-LDJSFYOUSA-N', 'INCB003284', 'CS-M3083', 'BDBM50363953', 'HY-15450A', 'AKOS040733443', 'CS-3565', 'compound 13 [PMID: 24900329]', 'NCGC00370911-01', 'NCGC00370911-04', 'MS-29653', 'E82922', 'Q27231179', 'Z3247512485', 'INCB 3284', 'INCB 3284', '887401-92-5']	520.22974	2.23316	both	mcebio	pluskal_mce_1D1_B24_id
ICMIJSRDISNKOC-UHFFFAOYSA-N	ICMIJSRDISNKOC	COc1cc2c(cc1)[nH]c(C(=O)c1ccccc1)c2	COc1cc2c(cc1)[nH]c(C(=O)c1ccccc1)c2	D-64131	['D-64131', '74588-78-6', '(5-methoxy-1H-indol-2-yl)-phenylmethanone', '(5-METHOXY-1H-INDOL-2-YL)PHENYLMETHANONE', '(5-Methoxy-1H-indol-2-yl)(phenyl)methanone', '(5-Methoxy-1H-indol-2-yl)-phenyl-methanone', 'D-6413', 'CHEMBL140220', '2-Benzoyl-5-methoxyindole', 'NCGC00025243-01', 'Tocris-1643', '5-methoxy-2-benzoylindole', 'SCHEMBL5828518', 'CHEBI:92475', 'DTXSID30397970', 'EX-A120', 'ICMIJSRDISNKOC-UHFFFAOYSA-N', 'HMS3268K07', 'HMS3676P03', 'BCP06496', 'ZCA58878', 'BDBM50107658', 'MFCD04039791', 'AKOS022507157', 'NCGC00025243-02', 'AC-36795', 'AS-55906', 'HY-15482', 'D6413', 'FT-0700358', 'D64131', 'A865857', 'D-64131(SC-203908)', 'SR-01000597597', 'SR-01000597597-1', 'BRD-K26997899-001-01-4', 'Q27164211', 'D3L', 'DA-34919', 'EC-000.2395', 'A14442', 'D 64131;D64131', 'D-64131', 'D-64131', '74588-78-6']	251.094629	2.4072500000000003	positive	mcebio	pluskal_mce_1D1_B24_id
DKNUPRMJNUQNHR-UHFFFAOYSA-N	DKNUPRMJNUQNHR	COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1	COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1	CEP-32496	"['CEP-32496', '1188910-76-0', 'Agerafenib', 'CEP 32496', 'RXDX-105', '1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea', 'CEP32496', '1-(3-((6,7-dimethoxyquinazolin-4-yl)oxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea', '78I4VEX88N', 'CHEMBL2029988', 'AB-024', 'AC-013773', '1-[3-[(6,7-Dimethoxyquinazolin-4-yl)oxy]phenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl]urea', 'UNII-78I4VEX88N', 'AGERAFENIB [INN]', 'Rxdx 105', 'CEP-32496 free base', 'AGERAFENIB [WHO-DD]', 'CEP-32496 (free base)', 'GTPL7880', 'SCHEMBL1015932', 'RXDX 105 [WHO-DD]', 'DKNUPRMJNUQNHR-UHFFFAOYSA-N', 'DTXSID601025976', 'HMS3653J19', 'BCP16304', 'EX-A1481', 'BDBM50382959', 'MFCD22124524', 'NSC776043', 'NSC800070', 's8015', 'AKOS023600525', 'AKOS032949984', 'CCG-269834', 'CS-1115', 'DB15068', 'NSC-776043', 'NSC-800070', 'SB20796', 'NCGC00386234-02', 'NCGC00386234-03', 'AC-30297', 'AC013773', 'AS-74934', 'HY-15200', 'SW220118-1', 'A856125', 'Q27075853', '1-{3-[(6,7-DIMETHOXYQUINAZOLIN-4-YL)OXY]PHENYL}-3-[5-(1,1,1-TRIFLUORO-2-METHYLPROPAN-2-YL)-1,2-OXAZOL-3-YL]UREA', ""UREA, N-(3-((6,7-DIMETHOXY-4-QUINAZOLINYL)OXY)PHENYL)-N'-(5-(2,2,2-TRIFLUORO-1,1-DIMETHYLETHYL)-3-ISOXAZOLYL)-"", 'Urea, N-[3-[(6,7-dimethoxy-4-quinazolinyl)oxy]phenyl]-N-[5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl]-', 'CEP-32496; RXDX-105', 'CEP-32496', 'Agerafenib', '1188910-76-0']"	517.157303	2.81721	both	mcebio	pluskal_mce_1D1_B24_id
WSMQUUGTQYPVPD-OAHLLOKOSA-N	WSMQUUGTQYPVPD	COc1cccc(-c2c(C3Cc4nc(N)nc(C)c4C(=O)N3)ccc(F)c2)n1	COc1cccc(-c2c([C@H]3Cc4nc(N)nc(C)c4C(=O)N3)ccc(F)c2)n1	NVP-HSP990	['NVP-HSP990', '934343-74-5', 'HSP-990', 'NVP-HSP990(HSP990)', 'HSP990', 'HSP990 (NVP-HSP990)', 'E0WBA7B62L', 'SCHEMBL1351184', '(r)-2-amino-7-(4-fluoro-2-(6-methoxypyridin-2-yl)phenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6h)-one', 'CHEMBL3360305', 'NVP-HSP990 (HSP990)', '(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one', '(R)-2-Amino-7-(4-fluoro-2-(6-methoxypyridin-2-yl)phenyl)-4-methyl-7,8-dihydro-6H-pyrido(4,3-d)pyrimidin-5-one', '(7r)-2-Amino-7-[4-Fluoro-2-(6-Methoxypyridin-2-Yl)phenyl]-4-Methyl-7,8-Dihydropyrido[4,3-D]pyrimidin-5(6h)-One', 'UNII-E0WBA7B62L', 'C20H18FN5O2', 'NVP-HSP 990', 'HSP990 (NVP-HSP)', 'NVP-HSP990(HSP990)/NVPHSP990(HSP-990)', 'HSP 990 [WHO-DD]', 'NVP-HSP990,HSP990', 'DTXSID50239429', '4u93', 'HSP990, NVP-HSP990', 'EX-A1560', 'BDBM50031735', 's7097', 'AKOS025404948', 'BCP9001013', 'CCG-268396', 'CS-3941', 'AC-36647', 'AS-17050', 'HY-15190', 'BCP0726000014', 'SW220175-1', 'Q27276720', '(7R)-2-AMINO-7-[4-FLUORO-2-(6-METHOXYPYRIDIN-2-YL)PHENYL]-4-METHYL-6H,7H,8H-PYRIDO[4,3-D]PYRIMIDIN-5-ONE', 'NVP-HSP-990', 'NVP-HSP990', 'NVP-HSP990', '934343-74-5']	379.144453	1.16224	positive	mcebio	pluskal_mce_1D1_B24_id
GNBHRKFJIUUOQI-UHFFFAOYSA-N	GNBHRKFJIUUOQI	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2ccccc12	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2ccccc12	fluorescein	"['fluorescein', '2321-07-5', 'Solvent Yellow 94', 'Resorcinolphthalein', 'Fluoresceine', 'Yellow fluorescein', ""3',6'-Dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", '3,6-Fluorandiol', 'Japan Yellow 201', 'D and C Yellow No. 7', 'C.I. Solvent Yellow 94', 'D&C Yellow No. 7', ""3',6'-Dihydroxyfluoran"", 'Fluoreszein', 'Fluorescein acid', 'Soap Yellow F', 'Hidacid fluorescein', 'Fluorescein Red', 'D+C Yellow No. 7', '11712 Yellow', 'CHEBI:31624', 'Japan Yellow No. 201', 'Zlut kysela 73', 'Resorcinol phthalein', 'D & C Yellow no. 7', '9-(o-Carboxyphenyl)-6-hydroxy-3-isoxanthenone', '9-(o-Carboxyphenyl)-6-hydroxy-3H-xanthen-3-one', ""Fluoran, 3',6'-dihydroxy-"", 'Fluorescein (free acid)', 'Dihydroxyfluorane', ""3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one"", 'TPY09G7XIR', 'Diresorcinolphthalein', 'C.I. 45350:1', 'NSC 667256', 'CCRIS 7076', 'DTXSID0038887', ""3',6'-Fluorandiol"", 'HSDB 2128', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-"", 'CI 45350:1', 'EINECS 219-031-8', 'UNII-TPY09G7XIR', 'MFCD00005050', 'NSC-667256', 'NSC-759114', '3H-Xanthen-3-one, 9-(o-carboxyphenyl)-6-hydroxy-', 'BRN 0094324', 'CHEMBL1057', 'Ki201', 'DTXCID8018887', ""3,6-Dihydroxyspiro(xanthene-9,3'-phthalide)"", ""3',6'-Dihydroxyspiro(isobenzofuran-1(3H),9'(9H)-xanthen)-3-one"", 'NSC667256', 'Benzoic acid, o-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-', 'Benzoic acid, 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-', 'NCGC00161643-03', 'D & C YELLOW NO. 7 K7133', ""3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one"", 'FLUORESCEIN (II)', 'FLUORESCEIN [II]', ""3',6'-Dihydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-"", 'EC 219-031-8', 'FLUORESCEIN (MART.)', 'FLUORESCEIN [MART.]', 'FLUORESCEIN (USP-RS)', 'FLUORESCEIN [USP-RS]', '5-19-06-00456 (Beilstein Handbook Reference)', 'Fluorescein (USP:BAN:JAN)', 'Fluorescein [USP:BAN:JAN]', 'FLUORESCEIN (EP MONOGRAPH)', 'FLUORESCEIN [EP MONOGRAPH]', 'FLUORESCEIN (USP MONOGRAPH)', 'FLUORESCEIN [USP MONOGRAPH]', 'CAS-2321-07-5', ""3,6-Dihydroxyspiro[xanthene-9,3'-phthalide]"", 'C20H12O5', 'Zlut kysela 73 [Czech]', 'Fluoresceina', 'Diofluor', ""3',6'-dihydroxy-3H-spiro(2-benzofuran-1,9'-xanthen)-3-one"", 'fluorescein lactone', 'Fluorescite (TN)', 'D&C yellow No 7', 'Fluorescite (Salt/Mix)', ""3',6' dihydroxyfluoran"", 'Fluorescein (JAN/USP)', 'FLUORESCEIN [MI]', ""3',4'-Dehydroxyfluoran"", 'FLUORESCEIN [JAN]', ""3',6'-Dihydroxyfluorane"", 'fluorescein (lactone form)', 'FLUORESCEIN [HSDB]', 'Epitope ID:137337', 'UPCMLD-DP087', 'YELLOW 7 [INCI]', 'FLUORESCEIN [VANDF]', 'SCHEMBL16533', 'FLUORESCEIN [WHO-DD]', '2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)benzoic acid', 'KI201 [INCI]', 'UPCMLD-DP087:001', 'ACID YELLOW 73 [INCI]', 'GNBHRKFJIUUOQI-UHFFFAOYSA-', 'C.I. 45350 (free acid)', 'Fluorescein (Solvent Yellow 94)', 'C.I. 45350 (Salt/Mix)', 'HMS2093F21', 'HMS3744C17', 'MOLI001003', 'Pharmakon1600-01505396', 'AMY22388', 'HY-D0251', 'Tox21_113500', 'Tox21_303508', 'BDBM50237588', 'C.I. Acid Yellow 73 (Salt/Mix)', 'NSC759114', 's5488', ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,3'6'-dihydroxy-"", 'AKOS015903296', 'CCG-213417', 'CS-7537', 'DB00693', 'C.I. 45350A', 'Fluorescein, for fluorescence, free acid', 'NCGC00161643-01', 'NCGC00161643-02', 'NCGC00257491-01', 'BP-31220', 'SY012645', 'SBI-0206827.P001', 'F0095', 'Fluorescein (free acid), Dye content 95 %', 'FT-0668579', 'NS00004148', 'D01261', 'D70685', 'EN300-702817', 'AB00643381_02', 'Q410922', 'SR-05000001696', 'SR-05000001696-1', 'W-107417', 'BRD-K21913543-001-01-6', 'Benzoic acid, 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-,', 'Benzoic acid, o-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-,', ""3',6'-dihydroxyspiro[isobenzofuran-3,9'-xanthene]-1-one"", 'E89FA0B4-4844-46A2-AF9B-29ECA50E5599', 'Fluorescein, European Pharmacopoeia (EP) Reference Standard', 'O-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID', ""3',6'-Dihydroxyspiro(isobenzofuran-1(3H), 9'(9H)-xanthen)-3-one"", 'Fluorescein, United States Pharmacopeia (USP) Reference Standard', '11712 YELLOW9-(O-CARBOXYPHENYL)-6-HYDROXY-3H-XANTHEN-3-ONE', ""spiro(isobenzofuran-1(3H),9'-(9H)xanthen-3-one, 3',6'-Dihydroxy-"", 'Fluorescein Low Range DNA standard, fluorescein-labeled marker for DNA electrophoresis', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylicacid, 3',6'-dihydroxy-3-oxo-"", 'InChI=1/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H', 'Fluorecein', ""3',6'-Dihydroxy-3H-spiro[isobenzo[b]furan-1,9'-xanthen]-3-one"", 'fluorescein', 'Fluorescein', '2321-07-5']"	332.068473	1.59732	both	mcebio	pluskal_mce_1D1_B24_id
GHOKWGTUZJEAQD-ZETCQYMHSA-N	GHOKWGTUZJEAQD	CC(C)(CO)C(O)C(=O)NCCC(=O)O	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O	pantothenic acid	['pantothenic acid', 'D-pantothenic acid', '79-83-4', 'vitamin B5', 'pantothenate', 'Chick antidermatitis factor', '(R)-pantothenate', '(+)-Pantothenic acid', '(R)-pantothenic acid', '(D)-(+)-Pantothenic acid', 'PANTOTHENOIC ACID', 'HSDB 1020', 'Kyselina pantothenova', 'Kyselina pantothenova [Czech]', 'Pantothenic acid (d)', 'BRN 1727064', 'Pantothenic Acid [BAN]', 'D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-', 'EINECS 201-229-0', 'Vitamin B-5', 'B 5, Vitamin', 'UNII-19F5HK2737', 'CHEBI:46905', 'Pantothenic acid, D-', '3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid', 'N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine', '(D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine', '19F5HK2737', 'DTXSID9023417', 'N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE', '4-04-00-02569 (Beilstein Handbook Reference)', 'Pantothenic acid (BAN)', '(+)-Pantothenate', 'PANTOTHENIC ACID (MART.)', 'PANTOTHENIC ACID [MART.]', '(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine', '3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid', 'N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-beta-alanine', 'd-pantothenate', 'PAU', 'B5, Vitamin', 'Vitamin B 5', 'pantothenic-acid', 'MFCD00020513', 'Pantotenico acido', 'N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-beta-ALANINE', 'delta-Pantothenate', 'Pantothen Pharmaselect', 'delta-Pantothenic acid', '(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'D-(+)-pantothenic acid', '(D)-(+)-Pantothenate', 'N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine', 'bmse000287', '3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'SCHEMBL5436', 'CHEMBL1594', 'Pantothen Pharmaselect (TN)', 'VITAMIN B5 [VANDF]', 'PANTOTHENIC ACID [MI]', '(+)-(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'Pantothenic acid, D- (8CI)', 'DTXCID203417', 'GTPL4668', 'Pantothenic acid (pantothenate)', 'PANTOTHENIC ACID [HSDB]', 'PANTOTHENIC ACID [INCI]', 'PANTOTHENIC ACID [VANDF]', '()-pantothenate;()-vitamin B5', 'VITAMIN B5 [GREEN BOOK]', 'GHOKWGTUZJEAQD-ZETCQYMHSA-N', 'PANTOTHENIC ACID [WHO-DD]', 'HMS2090P08', 'HMS3656K08', 'HY-B0430', '.beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-', 'AKOS016010488', 'PANTOTHENIC ACID [ORANGE BOOK]', 'DB01783', 'NCGC00346610-01', 'AS-75446', 'SBI-0206933.P001', 'NS00069969', 'SW220291-1', 'C00864', 'D07413', 'E83797', 'EN300-113766', 'Pantothenic Acid (Technical Grade, Contains Lactone)', 'Q63390527', 'D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine', '450B5472-A689-4BCA-9BC1-58691B72D00F', 'N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-ss-alanine', '3-((R)-2,4-Dihydroxy-3,3-dimethyl-butyrylamino)-propionic acid', '3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-,(R)-', 'beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-', '3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid', 'b-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- (9CI)', 'N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-.BETA.-ALANINE', '867-81-2', 'D-Pantothenic acid (sodium)', 'SODIUM PANTOTHENATE', 'Sodium D-pantothenate', 'Sodium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate', 'D-Pantothenic acid sodium', 'D-Pantothenic Acid Sodium Salt', 'Pantothenate sodium', 'Sodium pantothenic acid', 'Pantothenic acid, monosodium salt, D-', 'OES0R93F0C', 'DTXSID4047173', 'sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate', 'D-Pantothenate Sodium', 'MFCD00002767', 'UNII-OES0R93F0C', 'Pantothenic acid, sodium salt', 'CCRIS 1905', 'HSDB 760', 'vitamin B5 sodium', 'EINECS 212-768-6', 'Sodium Pantothenate,(S)', 'C9H16NNaO5', 'pantothenic acid sodium salt', 'Panthothenic acid sodium salt', 'SCHEMBL124920', 'DTXCID2027173', 'HY-B0430A', 'HMS2093P20', 'SODIUM PANTOTHENATE [HSDB]', 'SODIUM PANTOTHENATE [INCI]', 'Tox21_302487', 'PANTOTHENATE SODIUM [WHO-DD]', 'Sodium N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, (R)-', 'CCG-213530', 'CS-5150', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, monosodium salt, (R)-', 'NCGC00256852-01', 'CAS-867-81-2', 'PANTOTHENIC ACID SODIUM SALT [MI]', 'P0013', 'D11519', 'O12072', 'EN300-7438171', 'Q-201535', 'Q27285618', 'Z1741981540', 'SODIUM 3-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANAMIDO]PROPANOATE', 'beta-Alanine, N-((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, monosodium salt', 'beta-Alanine, N-((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, sodium salt (1:1)', '.BETA.-ALANINE, N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-, SODIUM SALT (1:1)', 'Sodium pantothenate; Vitamin B5 (sodium)', 'pantothenic acid', 'D-Pantothenic acid (sodium)', '867-81-2']	219.110673	-1.0432999999999997	both	mcebio	pluskal_mce_1D1_B24_id
BUJQSIPFDWLNDC-FQEVSTJZSA-N	BUJQSIPFDWLNDC	CC(C)CC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	CC(C)C[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	Fmoc-N-Me-Leu-OH	['Fmoc-N-Me-Leu-OH', '103478-62-2', 'Fmoc-N-methyl-L-leucine', 'N-Fmoc-N-methyl-L-leucine', 'MFCD00151933', 'FMOC-MeLeu-OH', '(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoic acid', 'N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-Leucine', '(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-4-methylpentanoic acid', '(S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-4-methylpentanoic acid', 'Fmoc-Nalpha-methyl-L-leucine', 'Fmoc-N-a-methyl-L-Leucine', 'L-Leucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-', 'Fmoc-N-Me-L-Leu-OH', 'Fmoc-N-|A-methyl-L-Leucine', 'SCHEMBL1486163', 'DTXSID70426778', '(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-pentanoic acid', 'AKOS015837125', 'AC-8569', 'AM81898', 'CS-W008558', 'FD21861', 'HY-W008558', 'MH-0721', 'F1028', 'M03367', 'EN300-1268400', 'A800747', 'Fmoc-N-Me-Leu-OH, >=99.0% (sum of enantiomers, HPLC)', 'N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N-methyl-L-leucine', 'N-alpha-(9-Fluorenylmethyloxycarbonyl)-N-alpha-methyl-L-leucine', '(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-pentanoic acid;Fmoc-N-Me-Leu-OH', 'N-Methyl-N-Fmoc-L-Leu-OH', '(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-methylpentanoic acid', 'DB-038039', '(2S)-2-[9H-Fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-pentanoic acid, 97%', 'Fmoc-N-Me-Leu-OH', 'Fmoc-N-Me-Leu-OH', '103478-62-2']	367.178358	3.8771600000000026	missing	mcebio	pluskal_mce_1D1_B24_id
JBDMZGKDLMGOFR-KQSRGDCESA-N	JBDMZGKDLMGOFR	CC1=CC(=O)C(O)C2(C)C1CC1OC(=O)C(O)C3(O)C4(C)OCC13C2C(O)C4O	CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O	Bruceine D	['Bruceine D', '21499-66-1', 'Brucein D', 'CHEBI:68931', 'C08752', '(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione', 'AC1L9BNP', 'BruceineD', 'CHEMBL4759543', '(1R,2S,3R,3aR,3a1R,4R,6aR,7aS,11S,11aS,11bR)-1,2,3a,4,11-pentahydroxy-3,8,11a-trimethyl-1,2,3,3a,4,7,7a,11,11a,11b-decahydro-5H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH)-dione', 'HY-N3014', 'AKOS037515227', 'CS-0022968', 'Q27104959', '(1beta,11beta,12alpha,15beta)-1,11,12,14,15-pentahydroxy-13,20-epoxypicras-3-ene-2,16-dione', 'Bruceine D', 'Bruceine D', '21499-66-1']	410.157682	-1.9531999999999985	negative	mcebio	pluskal_mce_1D1_B24_id
FXEKRIDRIFBJOR-UHFFFAOYSA-N	FXEKRIDRIFBJOR	Cc1cc2c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s2	Cc1cc2c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s2	2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium	['2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium', 'thioflavin T cation', 'Thioflavin T ion', '8RD3NXV2ZV', 'CHEMBL57267', '20096-11-1', 'CHEBI:76034', '2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium', '4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline', '2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiazol-3-ium', '47070-20-2', 'Benzothiazolium, 2-(4-(dimethylamino)phenyl)-3,6-dimethyl-', '4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline chloride', 'Thioflavin T, 1', 'Tfx', 'thioflavin T(1+)', 'UNII-8RD3NXV2ZV', 'cid_16954', 'SCHEMBL1577265', 'DTXSID90862917', 'BDBM50100134', 'AKOS005711437', 'NCGC00165339-01', 'MLS-0327108.0001', 'Q27145690', '[4-(3,6-dimethyl-benzothiazol-2-yl)-phenyl]-dimethyl-amine', '2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiazol-3-ium(thioflavin T)', 'BBL034001', 'STL058959', '2-[4-(Dimethylamino)phenyl]-3,6-dimethylbenzothiazol-3-ium', '2390-54-7', 'Thioflavin T', 'Thioflavine T', 'Basic yellow 1', '2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium chloride', 'Setoflavine T', 'Acronol Yellow TC', 'C.I. Basic Yellow 1', '1326-12-1', 'Tannoflavine T', 'Setoflavin T', 'Rhoduline Yellow', 'Thioflavin TG', 'Thioflavine TCN', 'Thioflavine TG', 'Citroflavine 8G', 'Primoflavine 8G', 'Thioflavin TCN', 'Basic Yellow T', 'Purimofurabin 8G', 'Acronol Yellow T', 'Thioflavine TCND', 'Methylene Yellow N', 'Brilliant Flavine T', 'Methylene Yellow NI', 'Thioflavin TCN extra', 'C.I. 49005', 'Acronol Lake Yellow T', 'Acronol Lake Yellow TC', 'Acronol Yellow TC180', 'Nankai Basic Flavine 8G', 'Kansai Basic Flavine 8GO', 'MFCD00011944', 'Thioflavine', 'Benzothiazolium, 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-, chloride', 'CAX9SG0II0', 'Methyldehydrothio-p-toluidine sulfonate', '3,6-Dimethyl-2-dimethylaminophenylbenzothiazolium chloride', 'CHEMBL224392', 'CHEBI:76023', 'NSC-11235', 'Benzothiazolium, 2-(4-(dimethylamino)phenyl)-3,6-dimethyl-, chloride', 'Benzothiazolium, 2-(p-(dimethylamino)phenyl)-3,6-dimethyl-, chloride', '2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium chloride', '2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzothiazolium chloride', '2-[4-(DIMETHYLAMINO)PHENYL]-3,6-DIMETHYLBENZOTHIAZOLIUM CHLORIDE', '4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline;chloride', 'Benzothiazolium, 2-(4-(dimethylamino)phenyl)-3,6-dimethyl-, chloride (1:1)', '2-(p-(dimethylamino)phenyl)-3,6-dimethylbenzothiazolium chloride', '2-[4-(Dimethylamino)phenyl]-3,6-dimethylbenzo[d]thiazol-3-ium Chloride', 'Benzothiazolium, 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-, chloride (1:1)', 'EINECS 219-228-9', 'NSC 11235', 'UNII-CAX9SG0II0', 'CI BASIC YELLOW 1', 'THIOFLAVIN T CHLORIDE', 'SCHEMBL25298', 'Thioflavin S;Direct Yellow 7', 'Basic Yellow 1Basic Yellow 1', 'SCHEMBL11428556', 'DTXSID10883841', 'ci 49005', 'AMY37135', 'HY-D0218', 'NSC11235', 'Benzothiazolium,6-dimethyl-, chloride', 'AKOS016007447', 'CS-7552', 'CS-W009025', 'Thioflavin T - CAS 2390-54-7', 'Thioflavin T, used as stain for amyloid', 'AS-72625', 'BP-30130', 'SY074376', 'FT-0744526', 'T0558', 'O10470', 'T-3730', 'A930157', 'A01-0008', 'Q2033625', '2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzo-[d]thiazol-3-ium chloride', '2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium chloride (Thioflavin T)', '2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium', 'Thioflavin T', '2390-54-7']	283.126346	2.523460000000001	positive	mcebio	pluskal_mce_1D1_B24_id
JBDGDEWWOUBZPM-UHFFFAOYSA-N	JBDGDEWWOUBZPM	Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br	Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br	ambroxol	['ambroxol', '18683-91-5', '107814-37-9', 'rac-cis-Ambroxol', '36557-04-7', 'Ambroxol Base', '4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol', 'Ambroxolum', 'Bisolvon metabolite VIII', 'Bromhexine-metabolite VIII', 'NA-872', 'Tabcin', 'trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol', 'Ambroxol, cis-', 'cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol', 'Ambroxol [INN]', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, trans-', 'trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol', 'trans-4-((2-Amino-3,5-dibromobenzyl)amine)cyclohexanol', 'QH6ZT6J071', 'Cyclohexanol, 4-((2-amino-3,5-dibromobenzyl)amino)- (E)-', 'N-(2-Amino-3,4-dibromocyclohexyl)-trans-4-aminocyclohexanol', '4-Hydroxydemethylbromhexine, cis-', 'N-(trans-4-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)-amine', 'N-(trans-p-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)amine', '1217679-83-8', 'Ambroxol (INN)', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, trans-', '200168S0CL', 'trans-4-[(2-amino-3,5-dibromobenzyl)amino]cyclohexanol', 'N-(2-Amino-3,4-dibromociclohexil)-trans-4-aminociclohexanol', 'N-(trans-4-Hidroxiciclohexil)-(2-amino-3,5-dibromobencil)amina', 'Ambroxol [INN:BAN]', 'cis-4-(((2-Amino-3,5-dibromophenyl)methyl)amino)cyclohexanol', 'Ambroxolum [INN-Latin]', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, cis-', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, trans- (9CI)', 'Bromhexine Metabolite VIII', 'NCGC00016781-04', 'EINECS 242-500-3', 'CAS-23828-92-4', 'Amboxol', 'cis-Ambroxol', 'SR-05000001463', 'UNII-200168S0CL', 'Tabcin (TN)', 'Spectrum_001346', 'AMBROXOL [MI]', 'Prestwick0_000366', 'Prestwick1_000366', 'Prestwick2_000366', 'Prestwick3_000366', 'Spectrum2_001518', 'Spectrum3_000955', 'Spectrum4_001068', 'Spectrum5_001021', 'trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol [Spanish]', 'N-(2-Amino-3,4-dibromociclohexil)-trans-4-aminociclohexanol [Spanish]', 'AMBROXOL [WHO-DD]', 'EC 242-500-3', 'N-(trans-4-Hidroxiciclohexil)-(2-amino-3,5-dibromobencil)amina [Spanish]', 'UNII-QH6ZT6J071', 'Oprea1_766685', 'SCHEMBL18702', 'BSPBio_000491', 'KBioGR_001396', 'KBioSS_001826', 'MLS001306470', 'DivK1c_000027', 'SCHEMBL423712', 'SPBio_001595', 'SPBio_002412', 'BPBio1_000541', 'CHEMBL153479', 'SCHEMBL7855003', '4-[(2-amino-3,5-dibromo-phenyl)methylamino]cyclohexanol', 'CHEMBL1477775', 'DTXSID8022583', 'SCHEMBL21765132', 'BCBcMAP01_000092', 'CHEBI:92994', 'GTPL10692', 'KBio1_000027', 'KBio2_001826', 'KBio2_004394', 'KBio2_006962', 'KBio3_002050', 'DTXSID60860228', 'CHEBI:135590', 'JBDGDEWWOUBZPM-XYPYZODXSA-N', 'NINDS_000027', '4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol', 'HMS2089D06', 'HMS2231B19', 'HMS3373J22', 'HMS3886M18', 'BCP04489', 'HY-B1039', 'BDBM50395322', 'MFCD00242702', 'MFCD28143339', 's5710', 'AKOS005530704', 'AKOS015889660', 'AKOS027338704', 'AC-8362', 'Ambroxol hydrochloride impurity D [EP]', 'BCP9000283', 'CCG-207907', 'CS-4558', 'DB06742', 'SB17463', 'SB82866', 'IDI1_000027', 'SMP1_000014', 'NCGC00016781-01', 'NCGC00016781-02', 'NCGC00016781-08', 'NCGC00159399-02', 'NCGC00371077-02', 'AS-56023', 'SMR000718792', 'VS-02240', '4-HYDROXYDEMETHYLBROMHEXINE, TRANS-', 'BCP0726000066', 'SBI-0051766.P002', 'AB00514663', 'CS-0323348', 'FT-0622261', 'FT-0630430', 'FT-0661549', 'NS00005443', 'NS00073281', 'D07442', 'AB00053639_13', 'AB01275465-01', 'A813089', 'EN300-18524079', 'Q221637', 'SR-05000001463-1', 'AMBROXOL HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'BRD-K11223672-003-03-7', 'BRD-K11223672-003-04-5', 'BRD-K56558538-003-02-8', '4-[(2-amino-3,5-dibromophenyl)methylamino-]cyclohexanol', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexanol', '(1s,4s)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexanol', '4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol, trans-', '(1r,4r)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol', 'trans-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexanol', '(1r,4r)-4-{[(2-Amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol', 'Ambroxol EP Impurity D (cis-Ambroxol HCl/ Acebrophylline Impurity D)', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromo-phenyl)methyl]amino]-, trans', '4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol', 'rac-cis-Ambroxol-[d5]', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-', 'ALBB-022461', 'BBL009896', 'STK711075', '4-(2-amino-3,5-dibromobenzylamino)cyclohexanol', 'ambroxol', 'Ambroxol', '18683-91-5']	375.978587	2.7515800000000006	positive	mcebio	pluskal_mce_1D1_B24_id
YJEJKUQEXFSVCJ-WRFMNRASSA-N	YJEJKUQEXFSVCJ	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	Bevirimat	"['Bevirimat', '174022-42-5', 'PA-457', 'Bevirimat [INN]', 'YK FH312', 'MPC-4326', ""3-O-(3',3'-Dimethylsuccinyl)betulinic acid"", 'UNII-S125DW66N8', 'YK-FH312', 'S125DW66N8', 'PA 457', 'BVM', 'O-(3,3-Dimethylsuccinyl)betulinic acid', 'CHEMBL404519', 'CHEBI:65484', ""3-O-(3',3'-dimethylsuccinyl) betulinic acid"", 'PA-103001', ""3-O-(3',3'-Dimethylsuccinyl)-betulinic acid"", 'Lup-20(29)-en-28-oic acid, 3-(3-carboxy-3-methyl-1-oxobutoxy)-, (3beta)-', 'DSB', '(3beta)-3-[(3-carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-((3-carboxy-3-methylbutanoyl)oxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid', '3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid', 'bevirimatum', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-3,3-dimethyl-4-oxo-butanoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid', 'C36H56O6', 'bevirimat-dimeglumine', 'PA-457;MPC-4326;YK FH312', 'Bevirimat(PA-457)', 'BEVIRIMAT [MI]', 'SCHEMBL2612026', 'Bevirimat, >=98% (HPLC)', 'DBS, PA-457', 'DTXSID20169749', 'YJEJKUQEXFSVCJ-WRFMNRASSA-N', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-((3-carboxy-3-methylbutanoyl)oxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', 'EX-A2381', 'HY-N0842', 'ZGA02242', 'BDBM50050955', 'MFCD00954243', 's9010', 'ZB1856', 'Bevirimat; PA-457; MPC-4326', 'AKOS030526656', 'CCG-270147', 'DB06581', 'NCGC00390568-02', 'AC-34026', 'MS-30468', 'NS00069609', ""3-O-(3'',3''-dimethylsuccinyl)betulinic acid"", ""3-O-(3'',3''-dimethylsuccinyl)-betulinic acid"", ""3-O-(3'',3''-dimethyl-succinyl)-betulinic acid"", 'Q851897', '3beta-(3-Carboxy-3-methylbutanoyloxy)lup-20(29)-en-28-oic acid', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bR)-9-(3-carboxy-3-methylbutanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', '2,2-Dimethyl-succinic acid 4-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysen-9-yl) ester', '2,2-Dimethyl-succinic acid, 4-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-eicosahydro-cyclopenta[a]chrysen-9-yl) ester', '2I4', 'PA-457; MPC-4326; YK FH312', 'Bevirimat', 'Bevirimat', '174022-42-5']"	584.40769	8.141300000000008	missing	mcebio	pluskal_mce_1D1_C1_id
RXGUTQNKCXHALN-BJMVGYQFSA-N	RXGUTQNKCXHALN	O=C(C=Cc1ccc(O)cc1)NCCc1ccc(O)cc1	O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1	36417-86-4	['36417-86-4', 'N-p-trans-Coumaroyltyramine', 'Paprazine', 'N-P-Coumaroyltyramine', 'p-coumaroyltyramine', 'N-trans-Coumaroyltyramine', '4-coumaroyltyramine', 'trans-N-(p-coumaroyl)tyramine', '5WQM3PJ2UK', 'N-P-Coumaroyl Tyramine', '(E)-N-(4-Hydroxyphenethyl)-3-(4-hydroxyphenyl)acrylamide', 'UNII-5WQM3PJ2UK', 'N-trans-p-coumaroyltyramine', '2-Propenamide, 3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-', '(E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide', 'trans-n-p-coumaroyl tyramine', 'CHEMBL64286', 'CHEBI:65665', '(2E)-3-(4-Hydroxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-2-propenamide', 'N-(p-Hydroxyphenyl)ethyl p-hydroxycinnamide', 'n-coumaroyltyramine', 'MFCD20260399', 'Coumaroyl tyramine', '(2E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide', 'NSC719214', 'N-p-coumaroyl-tyramine', 'n trans p coumaroyltyramine', 'Trans-N-Hydroxycinnamoyltyramine', 'SCHEMBL19551426', 'ACon1_001913', 'DTXSID401318618', 'BDBM50069772', 'AKOS016814940', 'NSC-719214', 'NCGC00180009-01', '1ST162730', 'NS00097219', 'F17680', 'BRD-K84677622-001-01-5', 'Q27134147', 'Z1690788261', '(2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-propenamide #', '(2e)-3-(4-hydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide', '(E)-3-(4-Hydroxy-phenyl)-N-[2-(4-hydroxy-phenyl)-ethyl]-acrylamide', '2-Propenamide, 3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (2E)-', '111129-11-4', 'n-(4-hydroxyphenethyl)-4-hydroxybenzeneacrylamide', 'N-p-CouMaroyltyraMine;Paprazine', '36417-86-4', 'N-p-trans-Coumaroyltyramine', '36417-86-4']	283.120843	1.4356599999999995	both	mcebio	pluskal_mce_1D1_C1_id
ULZLIYVOYYQJRO-JIYCBSMMSA-N	ULZLIYVOYYQJRO	COc1ccc(-c2c(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(=O)c3c(o2)c(CC=C(C)C)c(OC2OC(CO)C(O)C(O)C2O)cc3O)cc1	COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1	Epimedin C	['Epimedin C', 'Epmedin C', '110642-44-9', '3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'Baohuoside VI', '3-(((2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Baohuoside-VI', 'Epimedin-C', 'SCHEMBL2230230', 'DTXSID90149351', 'CHEBI:188298', 'EX-A6785', 'HY-N0260', 'MFCD04039820', 's9269', 'AKOS032962020', 'CCG-270510', 'CS-3678', 'AS-56072', 'NS00014975', 'A906383', 'Q-100062', '4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-', 'Epimedin-C; Baohuoside-VI', 'Epimedin C', 'Epmedin C', '110642-44-9']	822.294629	-2.893199999999992	both	mcebio	pluskal_mce_1D1_C1_id
QJYNZEYHSMRWBK-NIKIMHBISA-N	QJYNZEYHSMRWBK	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	Pentagalloylglucose	['Pentagalloylglucose', '14937-32-7', '1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose', 'Pentagalloyl glucose', '1,2,3,4,6-Pentagalloylglucose', '1,2,3,4,6-Penta-O-galloyl-beta-D-glucose', 'beta-Penta-O-galloyl-glucose', '1,2,3,4,6-Pgg', '1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose', 'GALLOTANNIN 15', 'beta-D-pentagalloylglucose', '1,2,3,4,6-Pentagalloyl glucose', 'Pentagalloyl-beta-D-glucose', 'UNII-3UI3K8W93I', '1,2,3,4,6-Penta-O-galloylglucose', 'beta-D-Glucopyranose pentakis(3,4,5-trihydroxybenzoate)', '3UI3K8W93I', 'CHEBI:18082', '1,2,3,4,6-Penta-O-galloyl beta-glucopyranose', 'Beta-1,2,3,4,6-Pentagalloylglucose', 'CHEMBL382408', 'C04576', '1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose', 'J277.746K', '1,2,3,4,6-penta-O-galloyl-D-glucopyranose', '5GG', 'PGG', '(2S,3R,4S,5R,6R)-6-(((3,4,5-Trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrakis(3,4,5-trihydroxybenzoate)', 'penta-O-galloyl-beta-d-glucose hydrate', 'penta-O-galloyl-beta-D-glucoside', 'DB03208', '[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate', '1,2,3,4,6-penta-o-galloyl-beta-glucose', 'Penta-O-galloyl-b-D-glucose', 'SCHEMBL640108', 'MEGxp0_001051', 'ACon1_000145', 'QJYNZEYHSMRWBK-NIKIMHBISA-N', 'DTXSID901029765', 'GLXC-15029', 'HY-N0527', 'BDBM50241052', 's9399', 'AKOS015896803', 'CCG-270584', 'CS-5018', 'NCGC00180839-01', 'NCGC00180839-02', '1,2,3,4,6-Pentagalloyl beta-D-glucose', '1,2,3,4,6-pentagalloyl-beta-d-glucose', 'AC-34850', 'BS-15460', 'PENTA-O-GALLOYL-beta-D-GLUCOPYRANOSE', '1,2,3,4,6-penta-o-galloyl-beta-d-glucoside', 'PENTA-O-GALLOYL-.BETA.-D-GLUCOPYRANOSE', '.BETA.-1,2,3,4,6-PENTAGALLOYLGLUCOSE', '1,2,3,4,6-pentagalloyl-beta-d-glucopyranoside', '1,2,3,4,6-penta-o-galloyl-beta-d-glucopyranoside', 'Q4545645', '1,2,3,4,6-Penta-O-galloyl- beta -D-glucopyranose', '1,2,3,4,6-PENTA-O-GALLOYL-.BETA.-GLUCOSE', '1,2,3,4,6-Penta-O-galloyl-b-D-glucopyranose >90%', '1,2,3,4,6-Penta-O-galloyl-?-D-glucopyranose >90%', '1,2,3,4,6-PENTAGALLOYL-.BETA.-D-GLUCOPYRANOSE', '1,2,3,4,6-PENTA-O-GALLOYL-.BETA.-D-GLUCOPYRANOSE', '1,2,3,4,6-PENTAGALLOYL-.BETA.-D-GLUCOPYRANOSIDE', '1,2,3,4,6-PENTAGALLOYL GLUCOSE (CONSTITUENT OF BANABA LEAF)', '1,2,3,4,6-PENTAGALLOYL GLUCOSE (CONSTITUENT OF BANABA LEAF) [DSC]', '.BETA.-D-GLUCOPYRANOSE, 1,2,3,4,6-PENTAKIS(3,4,5-TRIHYDROXYBENZOATE)', '1,2,3,4,6-PENTAKIS-O-(3,4,5-TRIHYDROXYBENZOYL)-.BETA.-D-GLUCOPYRANOSE', '1,2,3,4,6-o-Pentagalloylglucose', 'MFCD03788860', 'Penta-O-galloyl-β-D-glucose; 1,2,3,4,6-Pentagalloyl glucose', 'Pentagalloylglucose', 'Pentagalloylglucose', '14937-32-7']	940.118181	-5.52359999999999	missing	mcebio	pluskal_mce_1D1_C1_id
SVXJDTNFJXKATR-BTXBWYRTSA-N	SVXJDTNFJXKATR	COc1ccc(-c2c(OC3OC(C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(=O)c3c(o2)c(CC=C(C)C)c(OC2OC(CO)C(O)C(O)C2O)cc3O)cc1	COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1	Epimedin A	['Epimedin A', '3-(((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'SCHEMBL1654865', 'EX-A6805', 'HY-N0257', 's9267', 'AKOS037514633', 'CCG-270521', 'CS-3676', 'MS-31555', '110623-72-8', 'Epimedin A', 'Epimedin A', '110623-72-8']	838.289544	-3.9207999999999874	both	mcebio	pluskal_mce_1D1_C1_id
ZBHUUXLHDOUMKM-REZTVBANSA-N	ZBHUUXLHDOUMKM	CC(C)=CCCC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3)c2=O)c1	CC(C)=CCC/C(C)=C/Cc1c(O)ccc(-c2coc3c(ccc(O)c3)c2=O)c1	Corylifol A	"['Corylifol A', '775351-88-7', 'Corylinin', '3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one', 'CHEMBL4207318', 'SCHEMBL23028385', 'DTXSID401345950', 'BCP18858', 'HY-N0897', ""3'-Geranyl-4',7-dihydroxyisoflavone"", 'AKOS032948982', 'CS-3753', 'AC-34049', 'MS-26509', 'NS00097151', ""7,4'-dihydroxy-3'-[(e)-3,7-dimethyl2,6-octadienyl] isoflavone"", 'Corylifol-A; Corylinin', 'Corylifol A', 'Corylifol A', '775351-88-7']"	390.183109	5.218320000000007	positive	mcebio	pluskal_mce_1D1_C1_id
XRXJDLHDDHBJOJ-UHFFFAOYSA-N	XRXJDLHDDHBJOJ	CN1C(=Cc2cc[n+](C)c3ccccc23)Sc2ccccc21	CN1C(=Cc2cc[n+](C)c3ccccc23)Sc2ccccc21	24144-08-9	['24144-08-9', 'Quinolinium, 1-methyl-4-[(3-methyl-2(3H)-benzothiazolylidene)methyl]-', 'SCHEMBL13388979', 'DTXSID00276268', '1-Methyl-4-[3-methylbenzothiazole-2(3H)-ylidenemethyl]quinolinium', '3-Methyl-2-[[1-methylquinoline-4(1H)-ylidene]methyl]benzothiazolium', '1-Methyl-4-[[(Z)-3-methyl-2,3-dihydrobenzothiazole-2-ylidene]methyl]quinolinium', '107091-89-4', 'Thiazole Orange', '1-Methyl-4-[(3-methyl-2(3H)-benzothiazolylidene)methyl]quinolinium p-tosylate', '7UU5MK2XLQ', '4-methylbenzenesulfonate;(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole', 'THIAZOLEORANGE', 'MFCD00192499', 'UNII-7UU5MK2XLQ', 'TO1-2p', 'SCHEMBL24594', 'THIAZOLE ORANGE TOSYLATE', 'CHEMBL4094858', 'CHEBI:52293', 'DTXSID20910233', 'HY-D0150', 'THIAZOLE ORANGE TOSYLATE [MI]', 'AKOS024370887', 'Thiazole Orange, Dye content ~90 %', 'CS-5492', 'AS-82076', 'J-100246', 'Q27123355', '(Z)-1-methyl-4-((3-methylbenzo[d]thiazol-2(3H)-ylidene)methyl)quinolin-1-ium 4-methylbenzenesulfonate', '1-methyl-4-((3-methyl-2(3H)-benzothiazolylidene)methyl)quinolinium, salt with 4-methylbenzenesulfonic acid (1:1)', '1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium 4-methylbenzenesulfonate', '3-Methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate', '3-methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate', 'QUINOLINIUM, 1-METHYL-4-((3-METHYL-2(3H)-BENZOTHIAZOLYLIDENE)METHYL)-, 4-METHYLBENZENESULFONATE (1:1)', 'Quinolinium, 1-methyl-4-((3-methyl-2(3H)-benzothiazolylidene)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)', '24144-08-9', 'Thiazole Orange', '107091-89-4']	305.110696	3.233050000000002	missing	mcebio	pluskal_mce_1D1_C1_id
GGQCIOOSELPMBB-UHFFFAOYSA-N	GGQCIOOSELPMBB	COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1	COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1	LDC000067	['LDC000067', '1073485-20-7', '(3-((6-(2-methoxyphenyl)pyrimidin-4-yl)amino)phenyl)methanesulfonamide', 'LDC067', 'CHEMBL3263773', '(3-(6-(2-Methoxyphenyl)pyrimidin-4-ylamino)phenyl)methanesulfonamide', 'LDC 000067', '3-[[6-(2-Methoxyphenyl)-4-pyrimidinyl]amino]benzenemethanesulfonamide', '(3-{[6-(2-methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide', '[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide', 'LDC000067 hydrochloride', 'SCHEMBL4430368', 'EX-A898', 'HMS3653B07', 'BCP10866', 'BDBM50013510', 'MFCD28137788', 's7461', 'AKOS016344681', 'CCG-268300', 'CS-3391', 'LDC-000067', 'SB19458', 'NCGC00386340-02', 'AC-31558', 'AS-56073', 'BL168489', 'HY-15878', 'BB 0262648', 'SW219631-1', 'EN300-7418459', 'J-690022', 'Z2235802201', 'N-(3-Aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxo-3,4-dihydro-2-quinazolinyl)-3-butyn-1-yl]-3-chloro-2-fluorobenzamide', 'A14273', 'LDC000067', 'LDC000067', '1073485-20-7']	370.109961	1.02594	both	mcebio	pluskal_mce_1D1_C1_id
GZFKJMWBKTUNJS-UHFFFAOYSA-N	GZFKJMWBKTUNJS	O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12	O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12	18378-20-6	['18378-20-6', '7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole', 'N-Benzyl-7-nitrobenzo[c][1,2,5]oxadiazol-4-amine', 'BBD', '4-Benzylamino-7-nitrobenzofurazan', '7-Nitro-N-(benzyl)benzofurazan-4-amine', 'N-benzyl-7-nitro-2,1,3-benzoxadiazol-4-amine', '2,1,3-benzoxadiazol-4-amine, 7-nitro-n-(phenylmethyl)-', 'N-benzyl-4-nitro-2,1,3-benzoxadiazol-7-amine', 'NSC240867', 'MKU6C7CU72', 'MLS000723899', 'CHEBI:52305', 'NSC-240867', '7-nitro-N-(phenylmethyl)-2,1,3-benzoxadiazol-4-amine', 'SMR000305494', 'SR-01000459748', 'Benzylamino-NBD', 'EINECS 242-261-5', 'UNII-MKU6C7CU72', 'Oprea1_072887', 'SCHEMBL443977', 'CHEMBL1365380', 'DTXSID90171475', 'GZFKJMWBKTUNJS-UHFFFAOYSA-N', 'HMS2633I21', 'HMS3365J08', 'MFCD00038006', '4-(Benzylamino)-7-nitro benzofurazan', 'AKOS001643932', 'AKOS040744031', 'DS-1377', 'NSC 240867', 'NCGC00245853-01', 'AC-24653', 'HY-15907', 'PD012511', '4-Benzylamino-7-nitrobenzofurazan, >=99%', 'AM20060533', 'FT-0654678', 'NS00026042', '4-Benzofurazanamine, 7-nitro-N-(phenylmethyl)-', '4-Benzylamino-7-nitro-2,1,3-benzoxadiazole (BBD)', 'BBD, 7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole', 'SR-01000459748-1', 'SR-01000459748-3', 'SR-01000459748-4', 'W-107793', 'Q27123365', 'STK367068', '7-Nitro-N-benzyl-4-benzofurazanamine', '4-Benzylamine-7-nitrobenzofurazan, 98%', 'NSC240867; Benzylamino-NBD', '18378-20-6', 'BBD', '18378-20-6']	270.07529	1.4987499999999998	negative	mcebio	pluskal_mce_1D1_C1_id
DKULOVKANLVDEA-UHFFFAOYSA-N	DKULOVKANLVDEA	NS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1	NS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1	Aprocitentan	['Aprocitentan', '1103522-45-7', 'ACT-132577', 'N-Despropyl-macitentan', 'Aprocitentan [USAN]', 'Macitentan metabolite m6', 'MZI81HV01P', 'Aprocitentan (ACT-132577)', 'CHEMBL2165326', 'CHEBI:76609', '5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine', 'N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfuric diamide', 'N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]Sulfamide', 'Sulfamide, N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-', 'Despropyl Macitentan', 'UNII-MZI81HV01P', 'n-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)sulfamide', 'ACT 132577', 'Aprocitentan [WHO-DD]', 'Aprocitentan (USAN/INN)', 'APROCITENTAN [INN]', 'SCHEMBL3646065', 'GTPL10070', 'AMY39078', 'BCP28125', 'EX-A4419', 'BDBM50395672', 'MFCD28155267', 'WHO 10552', 'AKOS028114466', 'DB15059', 'NCGC00378592-01', 'AC-36529', 'AS-82256', 'HY-15895', 'SY310435', 'D11441', 'D87138', 'A922313', 'Q27146161', 'ACT-132577; ACT 132577; ACT132577', '[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]-ethoxy]-4-pyrimidinyl]sulfamide', 'N-(5-(4-BROMOPHENYL)-6-(2-((5-BROMO-2-PYRIMIDINYL)OXY)ETHOXY)-4-PYRIMIDINYL)-SULFAMIDE', 'N-(5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)sulfuric diamide', 'N-(5-(4-BROMOPHENYL)-6-(2-((5-BROMOPYRIMIDIN-2-YL)OXY)ETHOXY)PYRIMIDIN-4-YL)SULFAMIDE', 'DB-130379', '5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine.', 'Aprocitentan', 'Aprocitentan', '1103522-45-7']	543.916398	0.8463499999999999	missing	mcebio	pluskal_mce_1D1_C1_id
WBHQYBZRTAEHRR-UHFFFAOYSA-N	WBHQYBZRTAEHRR	CCCCCCCc1ccc(CCc2c(C(=O)O)c(O)ccc2)cc1	CCCCCCCc1ccc(CCc2c(C(=O)O)c(O)ccc2)cc1	MG149	['MG149', '1243583-85-8', 'MG 149', 'MG-149', '2-(4-heptylphenethyl)-6-hydroxybenzoic acid', 'Tip60 HAT inhibitor', '2-[2-(4-heptylphenyl)ethyl]-6-hydroxybenzoic acid', 'CHEMBL1215739', 'MLS006010317', 'GTPL7488', 'SCHEMBL20771694', 'BCP14627', 'BDBM50360449', 's7476', 'AKOS027295324', 'CCG-265023', 'NCGC00263121-01', 'HY-15887', 'MS-25203', 'SMR004701382', 'FT-0702848', 'E98961', 'A920472', 'Q27086037', 'DA-46800', 'A14267', 'MG149', 'MG 149', '1243583-85-8']	340.203845	4.707250000000005	negative	mcebio	pluskal_mce_1D1_C2_id
ZMGUKFHHNQMKJI-CIOHCNBKSA-N	ZMGUKFHHNQMKJI	COc1c(OC)cc(C=CC(=O)C=C(O)C=Cc2cc(OC)c(OC)cc2)cc1	COc1c(OC)cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(OC)cc2)cc1	ASC-J9	['ASC-J9', '52328-98-0', 'Dimethylcurcumin', '917813-54-8', '(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one', '1,7-Bis-(3,4-dimethoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one', 'ASCJ-9', 'Go-Y025', '1,7-Bis-(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one', 'GO-Y-025', '(1E,4E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one', '1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one', '(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatrien-3-one', '115851-85-9', '(1E,4E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatrien-3-one', 'ASC-J9;GO-Y025', 'CHC 004; Di-O-methylcurcumin', 'UNII-D60XLY608D', 'Dimethylcurcumin; ASC-J9', 'Dimethylcurcumin (ASC-J9)', 'GO-Y025ASC-J9', 'SCHEMBL3487103', 'DTXSID10200352', 'EX-A927', 'ZMGUKFHHNQMKJI-CIOHCNBKSA-N', 'AMY15692', 'MFCD12912341', 'MFCD22123809', 'NSC734923', 's6630', 'AKOS015891371', 'AKOS025311328', 'CS-0533', 'DB06133', 'NSC-734923', '1,4,6-Heptatrien-3-one, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-, (1E,4Z,6E)--', '1,4,6-Heptatrien-3-one, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-, (Z,E,E)-', 'AC-31058', 'AS-82881', 'DS-14720', 'HY-15194', 'ASC-J9,CAS:52328-98-0', 'GO-Y025; Dimethylcurcumin; ASC J9; GO Y025', '1, 4-dimethoxyphenyl)-1, 6-heptadiene-3,5-dione', '(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one', 'J3.606.945G', '(1E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one', '1,7-Bis-(3,4-dimethoxy-phenyl)- 5-hydroxy-hepta-1,4,6-trien-3-one', '(1E,4Z,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one', 'ASC-J9; GO-Y025', 'ASC-J9', 'Dimethylcurcumin', '52328-98-0']	396.157288	2.4995400000000005	positive	mcebio	pluskal_mce_1D1_C2_id
LZERJKGWTQYMBB-UHFFFAOYSA-N	LZERJKGWTQYMBB	COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1	5128-44-9	"['5128-44-9', ""7,4'-Di-O-methylapigenin"", ""Apigenin 7,4'-dimethyl ether"", 'Apigenin dimethylether', ""Genkwanin 4'-methyl ether"", '5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one', ""4',7-Dimethylapigenin"", ""4',7-DIMETHOXY-5-HYDROXYFLAVONE"", ""Apigenin 4',7-dimethyl ether"", ""5-Hydroxy-4',7-dimethoxyflavone"", '5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one', ""5-Hydroxy-7,4'-dimethoxyflavone"", 'APIGENIN DIMETHYL ETHER', 'LVC8MF8MWR', 'C17H14O5', 'NSC 94547', 'NSC-94547', ""Flavone, 5-hydroxy-4',7-dimethoxy-"", '4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-', 'CHEBI:2769', 'NSC94547', '5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', 'Acacetin 7-o-methyl ether', '4,7-dimethoxy-5-hydroxyflavone', 'EINECS 225-867-4', 'Flavone, 5-hydroxy-4,7-dimethoxy-', 'Flavone,7-dimethoxy-', '7-METHYLACACETIN', 'UNII-LVC8MF8MWR', ""Apigenin, 7,4'-dimethyl"", ""apigenin-7,4'-dimethylether"", ""apigenin-7,4'-dimethyl ether"", 'CHEMBL350958', 'SCHEMBL1176691', '5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-benzopyrone', 'BDBM23413', ""7,4'-dimethoxy-5-hydroxyflavone"", 'DTXSID50199276', 'Flavone,5-hydroxy-4-7-dimethoxy', ""4',7-DI-O-METHYLAPIGENIN"", ""4',7-Dimethoxy-5-hydroxy flavone"", ""5'-Hydroxy-7,4'-dimethoxyflavone"", ""5-Hydroxy-4',7-dimethoxy-flavone"", 'BCP18481', 'HY-N2144', 'LMPK12111029', 'NSC815096', 's3918', 'ZB1877', 'AKOS016009507', 'CCG-214072', 'CS-5798', 'NSC-815096', 'AC-34635', 'BS-17161', 'FT-0745738', 'NS00032247', 'F16184', 'A871320', 'SR-05000002549', 'SR-05000002549-1', 'Q23050245', '5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-', ""Apigenin 7,4'-dimethyl ether pound>>Apigenin dimethylether"", '7-O-Methyl acacetin', 'MFCD00017446', 'DB-118461', '5128-44-9', ""7,4'-Di-O-methylapigenin"", '5128-44-9']"	298.084124	1.88702	missing	mcebio	pluskal_mce_1D1_C2_id
PAHZPHDAJQIETD-UHFFFAOYSA-N	PAHZPHDAJQIETD	O=C(CCCCCCCC(=O)NCCO)NCCO	O=C(CCCCCCCC(=O)NCCO)NCCO	Adelmidrol	"['Adelmidrol', '1675-66-7', ""N,N'-bis(2-hydroxyethyl)nonanediamide"", 'Adelmidrol [INN]', 'AdelMitrol', 'NSC-27132', '1BUC3685QU', 'UNII-1BUC3685QU', ""Nonanediamide, N,N'-bis(2-hydroxyethyl)-"", 'ADELMIDROL [WHO-DD]', 'SCHEMBL636771', 'CHEMBL2105967', 'DTXSID10168302', 'BAA67566', 'BCP24910', 'EX-A1239', 'HY-B1026', 'NSC27132', 'NSC 27132', 's6551', 'AKOS028111150', 'CCG-213729', 'CS-4543', 'N1,N9-Bis(2-hydroxyethyl)nonanediamide', 'AS-56183', 'FT-0778179', 'NS00124271', 'C73226', 'AB01563184_01', 'SR-01000944279', 'SR-01000944279-1', 'Q15633949', 'Adelmidrol', 'Adelmidrol', '1675-66-7']"	274.189257	-0.0658999999999992	both	mcebio	pluskal_mce_1D1_C2_id
UWHUTZOCTZJUKC-JKSUJKDBSA-N	UWHUTZOCTZJUKC	Oc1cc2c(cc1)C1c3cc(O)c(O)cc3CC1(O)CO2	Oc1cc2c(cc1)[C@H]1c3cc(O)c(O)cc3C[C@@]1(O)CO2	Brazilin	['Brazilin', '474-07-7', 'Brasilin', 'Superbresiline', 'Braziletto', 'Natural Red 24', '(+)-BRAZILIN', 'BRASILINE', 'CHEBI:3170', 'FZ39SW1K10', '(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol', 'NSC 56652', '(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol', '7,11b-Dihydrobenz(b)indeno(1,2-d)pyran-3,6a,9,10(6H)-tetrol', 'c.i. natural red 24', 'NSC 8661', 'EINECS 207-477-6', 'UNII-FZ39SW1K10', 'NSC-56652', 'Benz(b)indeno(1,2-d)pyran-3,6a,9,10(6H)-tetrol, 7,11b-dihydro-, (6aS,11bR)-', 'C.I.Natural Red 24', 'BRAZILIN [MI]', 'SCHEMBL157997', 'CHEMBL598951', 'DTXSID80883393', 'HMS3887O03', 'HY-N0072', 'MFCD00210817', 's9428', 'AKOS030573513', 'CCG-267339', 'AS-56044', 'CI-75280', 'C.I. 75280', 'CS-0007115', 'C09920', 'Q3643873', 'Benz(b)indeno(1,2-d)pyran-3,6a,9,10(6H)-tetrol, 7,11b-dihydro- (VAN)', '(6AS,11BR)-7,11B-DIHYDROBENZ(B)INDENO(1,2-D)PYRAN-3,6A,9,10(6H)-TETROL', 'Benz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol, 7,11b-dihydro-,(6aS,11bR)-', '(1R,10S)-8-oxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-2(7),3,5,12,14,16-hexaene-5,10,14,15-tetrol', 'Brazilin', 'Brazilin', '474-07-7']	286.084124	-0.39887	missing	mcebio	pluskal_mce_1D1_C2_id
YIEDSISPYKQADU-UHFFFAOYSA-N	YIEDSISPYKQADU	CC(=O)N(C(C)=O)c1c(C)cc(N=Nc2ccccc2C)cc1	CC(=O)N(C(C)=O)c1c(C)cc(N=Nc2ccccc2C)cc1	Diacetazotol	"['Diacetazotol', '83-63-6', 'Diacetotoluide', 'Pellidol', 'N,N-Diacetyl-o-aminoazotoluene', 'Diacetylaminoazotoluene', 'Dermagan', 'Epithelone', 'Pellidole', 'Diamazo', 'Dimazon', 'Periphermin', 'Dermagen', 'Epidermol', 'Granulin', '4-o-Tolylazo-o-diacetotoluide', ""4''-(ortho-Tolylazo)-ortho-diacetoluidide"", 'NSC 6509', ""4'-(o-Tolylazo)-o-diacetotoluidide"", 'N,N-Diacetyl-o-tolylazo-o-toluidine', ""o-Diacetotoluidide, 4''-(o-tolylazo)-"", 'Acetamide, N-acetyl-N-[2-methyl-4-[(2-methylphenyl)azo]phenyl]-', 'N-acetyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]acetamide', 'N-Acetyl-N-(2-methyl-4-((2-methylphenyl)azo)phenyl)acetamide', 'U1925T7L3Z', 'NSC-6509', ""4''-(o-Tolylazo)-o-diacetotoluide"", ""4''-(o-Tolylazo)-o-diacetotoluidide"", 'Acetamide, N-acetyl-N-(2-methyl-4-((2-methylphenyl)azo)phenyl)-', 'WLN: 1VNV1&R B DNUNR B', 'N-acetyl-N-{2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}acetamide', 'EINECS 201-490-0', 'N-(4-o-Tolylazo-o-tolyl)diacetamide', 'BRN 0686326', 'Periphermine', 'N-Acetyl-N-[2-methyl-4-[(2-methylphenyl)azo]phenyl]acetamide', 'UNII-U1925T7L3Z', 'Orange G (Salt/Mix)', 'DIACETAZOTOL [MI]', '3-16-00-00387 (Beilstein Handbook Reference)', 'Acid orange 10 (Salt/Mix)', 'C.I. Orange G (Salt/Mix)', 'Acidal Fast Orange (Salt/Mix)', 'SCHEMBL12848332', 'SCHEMBL14582013', 'CHEBI:81046', 'DTXSID30871563', 'DTXSID70878298', 'NSC6509', 'NSC7221', 'YIEDSISPYKQADU-FMQUCBEESA-N', 'HY-B2187', 'N,N-Diacetyl-o-tolyazo-o-toluidine', 'NSC-7221', 'MFCD00026179', 'AKOS024257947', 'AKOS024332194', ""4-Diacetamido-2',3-dimethylazobenzene"", 'CS-7499', 'AS-60082', ""2,3'-Dimethyl-4'-(diacetylamino)azobenzene"", 'D0063', 'NS00010144', 'C17380', 'D87593', 'Q27155006', 'N-Acetyl-N-(2-methyl-4-[(2-methylphenyl)diazenyl]phenyl)acetamide #', 'ACETAMIDE, N-ACETYL-N-(2-METHYL-4-(2-(2-METHYLPHENYL)DIAZENYL)PHENYL)-', 'N-acetyl-N-{2-methyl-4-[(1E)-2-(2-methylphenyl)diazen-1-yl]phenyl}acetamide', 'ADAL1149571', 'N-acetyl-N-{2-methyl-4-[(E)-2-(2-methylphenyl)diazen-1-yl]phenyl}acetamide', 'Diacetazotol', 'Diacetazotol', '83-63-6']"	309.147727	3.366990000000002	positive	mcebio	pluskal_mce_1D1_C2_id
BUZAJRPLUGXRAB-UHFFFAOYSA-N	BUZAJRPLUGXRAB	Cc1c(-c2ccc(I)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1	Cc1c(-c2ccc(I)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1	AM251	['AM251', '183232-66-8', 'AM-251', 'AM 251', '1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide', 'N-(Piperidin-1-yl)-5-(4-iodophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide', '1h-pyrazole-3-carboxamide, 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-n-1-piperidinyl-', '1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide', '3I4FA44MAI', 'CHEMBL285932', 'CHEBI:90724', 'N-(piperidin-1-yl)-1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-1H-pyrazole-3-carboxamide', '1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide', 'SMR000466284', 'SR-01000597360', 'UNII-3I4FA44MAI', 'AM 251 (pharmaceutical)', 'C22H21Cl2IN4O', 'Tocris-1117', 'CPD000466284', '1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide', 'CBiol_001833', 'BSPBio_001525', 'KBioGR_000245', 'KBioSS_000245', 'MLS000758233', 'MLS001424171', 'N-(Piperidin-1-yl)-5-(4-iodophenyl)-1-(2, 4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide', 'BML3-F08', 'GTPL3317', 'SCHEMBL1040316', 'DTXSID7042695', 'BDBM21279', 'KBio2_000245', 'KBio2_002813', 'KBio2_005381', 'KBio3_000489', 'KBio3_000490', 'EX-A696', 'BUZAJRPLUGXRAB-UHFFFAOYSA-N', 'Bio1_000119', 'Bio1_000608', 'Bio1_001097', 'Bio2_000245', 'Bio2_000725', 'HMS1361M07', 'HMS1791M07', 'HMS1989M07', 'HMS2052K15', 'HMS3267K22', 'HMS3394K15', 'HMS3402M07', 'HMS3412I21', 'HMS3649G04', 'HMS3651B15', 'HMS3676I21', 'HMS3884H18', 'BCP21728', 'HB2776', 'MFCD01861181', 's2819', 'AKOS024456393', 'AM 251; AM-251', 'AM251, >98% (HPLC), solid', 'BA17338', 'BCP9000280', 'CCG-101124', 'CS-3920', 'NC00374', 'SB19550', 'IDI1_033995', 'NCGC00025011-01', 'NCGC00025011-02', 'NCGC00025011-03', 'NCGC00025011-04', 'AC-32778', 'AS-74465', 'HY-15443', 'FT-0661538', 'NS00017954', 'SW197754-2', 'C20220', 'AM-251 is known as a CB1 receptor antagonist.', 'A880838', 'L000964', 'J-011727', 'Q4652514', 'SR-01000597360-1', 'SR-01000597360-6', 'BRD-K92000912-001-02-7', 'BRD-K92000912-001-06-8', '1-(2,4-Dichloro-phenyl)-5-(4-iodo-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide', 'N-(Piperidin-1-yl)-5-(4-iodophenyl) -1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-car boxamide', 'DB-004430', 'A12914', 'N-Piperidino-1-(2,4-dichlorophenyl)-4-methyl-5-(4-iodophenyl)-1H-pyrazole-3-carboxamide', 'AM251', 'AM251', '183232-66-8']	554.013715	5.210370000000005	positive	mcebio	pluskal_mce_1D1_C2_id
STPSLAZMEWZDAJ-AREMUKBSSA-N	STPSLAZMEWZDAJ	CCOC(=O)CN(Cc1cccs1)C(=O)C(NS(=O)(=O)c1c(Cl)cc2[nH]c(=O)ccc2c1)c1ccccc1OC	CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1c(Cl)cc2[nH]c(=O)ccc2c1)c1ccccc1OC	OSMI-4	['OSMI-4', '2260791-14-6', 'Ethyl (R)-N-(2-((7-chloro-2-oxo-1,2-dihydroquinoline)-6-sulfonamido)-2-(2-methoxyphenyl)acetyl)-N-(thiophen-2-ylmethyl)glycinate', 'SCHEMBL21788989', 'EX-A8036', 's8910', 'AKOS040733931', 'MS-30652', 'HY-114361', 'CS-0083757', 'Ethyl 2-[[(2R)-2-[(7-chloro-2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-methoxyphenyl)acetyl]-(thiophen-2-ylmethyl)amino]acetate', 'OSMI-4', 'OSMI-4', '2260791-14-6']	603.09007	3.6547300000000025	both	mcebio	pluskal_mce_1D1_C2_id
XVWPFYDMUFBHBF-CLOONOSVSA-N	XVWPFYDMUFBHBF	COC(=O)C(CC(C)C)NC(=O)c1c(-c2cccc3ccccc23)cc(NCC(N)CS)cc1	COC(=O)[C@H](CC(C)C)NC(=O)c1c(-c2cccc3ccccc23)cc(NC[C@@H](N)CS)cc1	GGTI298	['GGTI298', 'GGTI-298', '180977-44-0', 'Ggti 298', '(S)-methyl 2-(4-(((R)-2-amino-3-mercaptopropyl)amino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate', 'ELA97V8Q7P', 'CHEMBL282748', 'L-Leucine, N-[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)benzoyl]-, methyl ester', '(S)-methyl 2-(4-((R)-2-amino-3-mercaptopropylamino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate', 'L-Leucine, N-(4-(((2R)-2-amino-3-mercaptopropyl)amino)-2-(1-naphthalenyl)benzoyl)-, methyl ester', 'L-Leucine, N-(4-((2-amino-3-mercaptopropyl)amino)-2-(1-naphthalenyl)benzoyl)-, methyl ester, (R)-', 'UNII-ELA97V8Q7P', 'SCHEMBL4283635', 'CHEBI:124997', 'BCP24854', 'EX-A2390', 'BDBM50076138', 'AKOS032945065', 'CS-6098', 'NCGC00165800-01', 'AC-36053', 'methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate', 'HY-100876', 'A935063', 'BRD-K19669037-019-01-3', 'Q27215330', 'Methyl N-[4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-(1-naphthyl)benzoyl]-L-leucinate', '(2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)phenyl]-oxomethyl]amino]-4-methylpentanoic acid methyl ester', '(2S)-methyl 2-(4-((R)-2-amino-3-mercaptopropylamino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate', '(S)-2-[4-((R)-2-Amino-3-mercapto-propylamino)-2-naphthalen-1-yl-benzoylamino]-4-methyl-pentanoic acid methyl ester', '(S)-methyl2-(4-(((R)-2-amino-3-mercaptopropyl)amino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate', '2-[4-((R)-2-Amino-3-mercapto-propylamino)-2-naphthalen-1-yl-benzoylamino]-4-methyl-pentanoic acid (S)-methyl ester', '1217457-86-7', 'GGTI298 (Trifluoroacetate)', 'GGTI298 Trifluoroacetate', 'GGTI 298 trifluoroacetate salt hydrate', 'GGTI-298 TFA', 'GGTI 298 TFA salt', '1217457-86-7 (TFA)', 'methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid', '(S)-methyl 2-(4-(((R)-2-amino-3-mercaptopropyl)amino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate 2,2,2-trifluoroacetate', 'methyl (4-(((R)-2-amino-3-mercaptopropyl)amino)-2-(naphthalen-1-yl)benzoyl)-L-leucinate 2,2,2-trifluoroacetate', 'GGTI 298 (trifluoroacetate salt)', 'CHEMBL4556549', 'SCHEMBL16499780', 'DTXSID70582025', 'BCP24853', 'EX-A2549', 's7466', 'AKOS024457096', 'GGTI298 trifluoroacetate salt hydrate', 'CCG-270169', 'CS-7690', 'AC-36127', 'BG178516', 'HY-15871', 'MS-30551', 'J-011552', 'GGTI 298 trifluoroacetate salt hydrate, >=90% (HPLC), film', '(S)-methyl2-(4-(((R)-2-amino-3-mercaptopropyl)amino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate2,2,2-trifluoroacetate', 'methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate,2,2,2-trifluoroacetic acid', 'N-[[4-(2-(R)-Amino-3-mercaptopropyl)amino]-2-naphthylbenzoyl]leucine methyl ester trifluoroacetate salt', 'N-[4-[2(R)-Amino-3-mercaptopropyl]amino-2-(1-naphthalenyl)benzoyl]-L-leucine methyl ester trifluoroacetate salt', 'Trifluoroacetic acid--methyl N-[4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-(naphthalen-1-yl)benzoyl]-L-leucinate (1/1)', 'GGTI298', 'GGTI298 (Trifluoroacetate)', '1217457-86-7']	479.224263	3.2495400000000005	positive	mcebio	pluskal_mce_1D1_C2_id
AFYNADDZULBEJA-UHFFFAOYSA-N	AFYNADDZULBEJA	O=C(O)c1cc(-c2nc3ccccc3c(C(=O)O)c2)nc2ccccc12	O=C(O)c1cc(-c2nc3ccccc3c(C(=O)O)c2)nc2ccccc12	1245-13-2	"['1245-13-2', ""[2,2'-Biquinoline]-4,4'-dicarboxylic acid"", ""2,2'-Bicinchoninic acid"", 'Bicinchoninic acid', ""2,2'-Biquinoline-4,4'-dicarboxylic acid"", ""2,2'-Bicinchonic acid"", ""2,2'-Dicinchoninic acid"", '2,2-Biquinoline-4,4-dicarboxylic acid', ""4,4'-Dicarboxy-2,2'-biquinoline"", '2,2-Bicinchoninic acid', 'NSC 133815', 'CX56TX9Y1I', '2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid', ""2,2'-Biquinolinyl-4,4'-dicarboxylic acid"", ""(2,2'-Biquinoline)-4,4'-dicarboxylic acid"", 'MFCD00068342', 'NSC-133815', 'bicinchoninic acid disodium salt', 'C20H12N2O4', 'UNII-CX56TX9Y1I', ""4,2'-biquinoline"", 'EINECS 214-990-9', 'NSC133815', ""2,2'-Biquinoline-4,4'-dicarboxylic acid dipotassium salt trihydrate"", ""[2,2'-Biquinoline]-4,4'-dicarboxylicacid"", 'BCA', ""[2,4'-dicarboxylic acid"", ""2,2'-Bi-cinchoninic acid"", 'Cambridge id 5137140', 'Oprea1_680702', 'SCHEMBL18746', 'MLS001195899', 'CHEMBL431482', 'DTXSID8061638', ""4,4'-Dicarboxy-2,2'-biquinolyl"", 'CCG-24580', 'GEO-00327', 'AKOS000511723', 'AM84362', 'CS-W004599', 'NCGC00245877-01', 'NCGC00245877-02', 'AS-20125', 'SMR000558742', 'SY036269', 'B3509', 'EU-0016756', 'FT-0617033', 'MLS001195899-02', 'NS00024021', 'N11960', 'A890500', 'Q386096', 'W-200095', 'Z56758284', ""2,2'-Biquinoline-4,4'-dicarboxylic acid, >=90% (TLC)"", '2,2 inverted exclamation mark -Biquinoline-4,4 inverted exclamation mark -dicarboxylic Acid', 'ALBB-021979', 'STK083338', ""2,2\\'-Biquinoline-4,4\\'-dicarboxylic acid"", '979-88-4', 'Disodium bicinchoninate', '1245-13-2', 'BCA', '979-88-4']"	344.079707	2.500120000000001	both	mcebio	pluskal_mce_1D1_C2_id
YJGVMLPVUAXIQN-HAEOHBJNSA-N	YJGVMLPVUAXIQN	COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC	COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC	Picropodophyllin	"['Picropodophyllin', 'Picropodophyllotoxin', '477-47-4', 'AXL1717', 'Picropodophyllin (PPP)', 'IGF-1R Inhibitor, PPP', 'AXL-1717', '17434-18-3', '(-)PPP', 'AXL 1717', 'NSC36407', 'NSC-36407', 'Podophyllotoxin picropodophyllin', '(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one', 'CHEBI:75251', '0F35AOI227', ""(5R,5aS,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one"", 'cyclolignan PPP', 'picro-podophyllin', 'NSC 36407', ""(5R,5aS,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", 'AXL1717 (Picropodophyllotoxin)', 'AXL1717;Picropodophyllin;PPP', 'BRN 0099161', 'UNII-0F35AOI227', ""(5R,5AS,8AR,9R)-9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,5A,8A,9-TETRAHYDROFURO(3',4':6,7)NAPHTHO(2,3-D)(1,3)DIOXOL-6(8H)-ONE"", 'Spectrum_001636', 'Spectrum2_000520', 'Spectrum3_001671', 'Spectrum4_001836', 'Spectrum5_000631', 'BSPBio_003481', 'KBioGR_002538', 'KBioSS_002116', '1352873-82-5', 'SCHEMBL159598', 'SPECTRUM1504410', 'SPBio_000479', 'CHEMBL283120', 'GTPL7873', 'KBio2_002116', 'KBio2_004684', 'KBio2_007252', 'KBio3_002701', 'DTXSID80197245', 'PICROPODOPHYLLIN [WHO-DD]', 'YJGVMLPVUAXIQN-HAEOHBJNSA-N', 'HMS1923O05', 'BCP18482', 'EX-A4921', 'CCG-39920', 'MFCD01742647', 'NSC799342', 's7668', 'AKOS015965529', 'CS-1184', 'DB12802', 'NSC-799342', 'SDCCGMLS-0066757.P001', 'NCGC00161923-01', 'NCGC00161923-02', 'NCGC00161923-04', 'NCGC00161923-29', 'Picropodophyllotoxin;Picropodophyllin;PPP', 'AC-20289', 'AC-36894', 'BS-16874', ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5-alpha,5a-alpha,8a-alpha,9-alpha))-"", 'HY-15494', 'NS00009071', 'PODOPHYLLOTOXIN PICROPODOPHYLLIN [MI]', 'Picropodophyllotoxin, >=96% (HPLC), powder', 'PODOPHYLLOTOXIN IMPURITY A [EP IMPURITY]', 'EN300-24434020', 'BRD-K81829253-001-02-9', 'BRD-K81829253-001-03-7', 'Q27088385', 'WLN: T E5 C665 FVO NO PO OHTT&&J DR CO1 DO1 EO1& JQ', '(10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0?,?.0??,??]hexadeca-1(9),2,7-trien-12-one', '(10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one', '(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one', ""(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one"", '118627-04-6', ""5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(.alpha.-5a.alpha.,8a.alpha.,9.alpha.)]"", ""Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.alpha.,8a.alpha.,9.alpha.)]-"", 'AXL1717; Picropodophyllin; PPP', 'Picropodophyllin', 'Picropodophyllin', '477-47-4']"	414.131468	-0.0669799999999991	both	mcebio	pluskal_mce_1D1_C3_id
SSRDSYXGYPJKRR-ZDUSSCGKSA-N	SSRDSYXGYPJKRR	O=C(NC1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2	O=C(N[C@H]1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2	Encenicline	['Encenicline', 'EVP-6124', '550999-75-2', 'EVP 6124', 'UNII-5FI5376A0X', 'EVP6124', 'Encenicline [USAN:INN]', '5FI5376A0X', 'FRM-6124', 'N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide', '(r)-7-chloro-n-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide', 'CHEMBL2151572', 'Benzo(b)thiophene-2-carboxamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-7-chloro-', 'MT4666', 'MT-4666', '7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide', '(R)-7-CHLORO-N-(QUINUCLIDIN-3-YL)BENZO(B)THIOPHENE-2-CARBOXAMIDE', 'I33', 'ENCENICLINE [INN]', 'Encenicline (USAN/INN)', 'ENCENICLINE [USAN]', 'ENCENICLINE [WHO-DD]', 'SCHEMBL744767', 'GTPL6926', 'SSRDSYXGYPJKRR-ZDUSSCGKSA-N', 'DTXSID701025836', 'EX-A3984', 'BDBM50393255', 'MFCD23381267', 'AKOS027322165', 'CS-0933', 'DB11726', 'NCGC00378871-01', 'HY-15430', 'NS00073068', 'D10626', 'A913801', 'Q19904062', '(R)-7-Chloro-N-(quinuclidine-3-yl)benzo[b]thiophene-2-carboxamide', 'N-(3R)-1-azabicyclo[2.2.2]oct-3-yl-7-chlorobenzo[b]thiophene-2-carboxamide', 'n-[(3r)-1-azabicyclo[2.2.2]oct-3-yl]-7-chloro-1-benzothiophene-2-carboxamide', '1275596-71-8', '550999-74-1', 'Encenicline hydrochloride', 'EVP-6124 hydrochloride', 'Encenicline HCl salt', 'Encenicline hydrochloride [USAN]', 'VYV1YE9W06', 'EVP-6124 (hydrochloride)', '550999-74-1 (HCl)', '(R)-7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide hydrochloride', 'Encenicline hydrochloride (USAN)', '(R)-7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide hydrochloride.', 'Benzo(b)thiophene-2-carboxamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-7-chloro-, hydrochloride (1:1)', 'UNII-VYV1YE9W06', 'encenicline hcl', '(R)-7-CHLORO-N-(QUINUCLIDIN-3-YL)BENZO(B)THIOPHENE-2-CARBOXAMIDE HYDROCHLORIDE', 'N-((3R)-1-azabicyclo(2.2.2)oct-3-yl)-7-chloro-1-benzothiophene-2-carboxamide monohydrochloride', 'N-[(3R)-1-Azabicyclo[2.2.2]oct-3-yl]-7-chloro-1-benzothiophene-2-carboxamide monohydrochloride', 'SCHEMBL744202', 'CHEMBL3137323', 'DTXSID40673090', 'HY-15430A', 'MFCD23098774', 'AKOS037643768', 'CS-1005', 'AS-35280', 'ENCENICLINE HYDROCHLORIDE [WHO-DD]', 'D10702', 'A913800', 'Q27292104', 'BENZO(B)THIOPHENE-2-CARBOXAMIDE, N-(3R)-1-AZABICYCLO(2.2.2)OCT-3-YL-7-CHLORO-, MONOHYDROCHLORIDE', 'N-[(3R)-1-Azabicyclo[2.2.2]oct-3-yl]-7-chloro-1-benzothiophene-2-carboxamide hydrochloride', 'N-[(3R)-1-Azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide--hydrogen chloride (1/1)', 'N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride', 'Encenicline', 'Encenicline hydrochloride', '550999-74-1']	320.075012	2.895570000000001	both	mcebio	pluskal_mce_1D1_C3_id
SSNAPUUWBPZGOY-UHFFFAOYSA-N	SSNAPUUWBPZGOY	CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C	CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C	EMD638683	"['EMD638683', '1181770-72-8', ""N'-(2-(3,5-difluorophenyl)-2-hydroxyacetyl)-2-ethyl-4-hydroxy-3-methylbenzohydrazide"", ""N'-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-2-ethyl-4-hydroxy-3-methylbenzohydrazide"", 'EMD-638683', 'SSNAPUUWBPZGOY-UHFFFAOYSA-N', 'GTPL9407', 'SCHEMBL6518734', 'DTXSID90657800', 'C18H18F2N2O4', 'BCP29409', 'MFCD25541743', 's8824', 'AKOS030526289', 'CS-1344', 'BS-14694', 'HY-15193', 'D71037', 'EMD 638683; EMD-638683', 'A925647', 'EN300-19790884', 'Z3247511913', ""N'-[(3,5-Difluorophenyl)(hydroxy)acetyl]-2-ethyl-4-hydroxy-3-methylbenzohydrazide"", ""2-(3,5-DIFLUOROPHENYL)-N'-(2-ETHYL-4-HYDROXY-3-METHYLBENZOYL)-2-HYDROXYACETOHYDRAZIDE"", 'EMD 638683;EMD-638683', 'EMD638683', 'EMD638683', '1181770-72-8']"	364.123463	1.3545699999999996	both	mcebio	pluskal_mce_1D1_C3_id
YBWLTKFZAOSWSM-UHFFFAOYSA-N	YBWLTKFZAOSWSM	COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC	COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC	Avosentan	['Avosentan', '290815-26-8', 'Ro 67-0565', 'SPP301', 'Avosentan [INN]', 'SPP-301', 'N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide', 'L94KSX715K', '5-methylpyridine-2-sulfonic acid (6-methoxy-5-(2-methoxyphenoxy)-2-(pyridin-4-yl)pyrimidin-4-yl)amide', 'RO-67-0565', 'Ro670565', 'N-(6-Methoxy-5-(2-methoxyphenoxy)-2-(pyridin-4-yl)-pyrimidin-4-yl)-5-methylpyridine-2-sulfonamide', '2-Pyridinesulfonamide, N-[6-methoxy-5-(2-methoxyphenoxy)-2-(4-pyridinyl)-4-pyrimidinyl]-5-methyl-', 'SPP 301', '2-Pyridinesulfonamide, N-(6-methoxy-5-(2-methoxyphenoxy)-2-(4-pyridinyl)-4-pyrimidinyl)-5-methyl-', 'UNII-L94KSX715K', 'N-(6-Methoxy-5-(2-methoxyphenoxy)-2-(pyridin-4-yl)pyrimidin-4-yl)-5-methylpyridine-2-sulfonamide', 'GTPL8260', 'SCHEMBL2742679', 'CHEMBL3989834', 'DTXSID30183330', 'YBWLTKFZAOSWSM-UHFFFAOYSA-N', 'HMS3741G07', 'BCP28417', 'Avosentan,CAS:290815-26-8', 'BDBM50532577', 'CS-0625', 'NCGC00379058-01', 'AC-33590', 'HY-15195', 'MS-28915', 'Ro 67-0565; SPP-301', 'FT-0662342', 'F84811', 'L001646', 'Q27074636', '5-methyl-pyridine-2-sulfonic acid [6-methoxy-5-(2-methoxy-phenoxy)-2-pyridin-4-yl-pyrimidin-4-yl]-amide', '5-methyl-pyridine-2-sulfonic acid[6-methoxy-5-(2-methoxy-phenoxy)-2-pyridin-4-yl-pyrimidin-4-yl]-amide', 'A-355', 'J3.518.821E', 'N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.', 'Avosentan', 'Avosentan', '290815-26-8']	479.12634	1.0793299999999997	both	mcebio	pluskal_mce_1D1_C3_id
BWUXSHHOKODNAK-UHFFFAOYSA-N	BWUXSHHOKODNAK	Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12	Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12	ABT-046	['ABT-046', '1031336-60-3', '2-(trans-4-(4-(7-Aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid', 'CHEMBL2165819', '2-[4-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid', 'trans-4-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexaneacetic acid', 'CS-1213', '2-((1R,4R)-4-(4-(7-AMINOPYRAZOLO[1,5-A]PYRIMIDIN-6-YL)PHENYL)CYCLOHEXYL)ACETIC ACID', 'SCHEMBL4943142', 'DTXSID40718899', 'BDBM50394726', 'AKOS022175498', 'HY-15197', 'MS-25414', 'A896615', '{4-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl}acetic acid', 'ABT 046', 'A14984', 'ABT-046', 'ABT-046', '1031336-60-3']	350.174276	2.697450000000001	both	mcebio	pluskal_mce_1D1_C3_id
ROFMCPHQNWGXGE-SFHVURJKSA-N	ROFMCPHQNWGXGE	COc1cc2c(cc1)OCC(C(=O)Nc1c(OCCN(C)C)cc(-c3c[nH]nc3)cc1)C2	COc1cc2c(cc1)OC[C@@H](C(=O)Nc1c(OCCN(C)C)cc(-c3c[nH]nc3)cc1)C2	chroman 1	['chroman 1', '1273579-40-0', '(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide', 'CHEMBL3221807', 'SCHEMBL22589781', 'DTXSID70735357', 'YAC57940', 'AKOS030526378', 'AT37166', 'CS-0775', 'NCGC00378883-01', 'HY-15392', 'MS-27821', 'A937308', '(3S)-N-{2-[2-(Dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl}-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide', 'ROCK-II inhibitor;(S)-N-(2-(2-(Dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-6-methoxychromane-3-carboxamide', 'ROCK-II inhibitor', 'chroman 1', 'Chroman 1', '1273579-40-0']	436.211055	1.0129300000000012	positive	mcebio	pluskal_mce_1D1_C3_id
CSMVOZKEWSOFER-UHFFFAOYSA-N	CSMVOZKEWSOFER	CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2	CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2	Cebranopadol	"['Cebranopadol', '863513-91-1', 'GRT6005', 'GRT-6005', '863513-93-3', 'Cebranopadol ((1alpha,4alpha)stereoisomer)', 'GRT 6005', 'Cebranopadol(GRT-6005)', '7GDW9S3GN3', '863513-91-1 (free base)', ""(1r,4r)-6'-Fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indol]-4-amine"", ""Spiro(cyclohexane-1,1'(3'h)-pyrano(3,4-b)indol)-4-amine, 6'-fluoro-4',9'-dihydro-n,N-dimethyl-4-phenyl-, trans-"", ""trans-6'-Fluoro-n,N-dimethyl-4-phenyl-4',9''-dihydro-3'h-spiro(cyclohexane-1,1'-pyrano(3,4-b)indol)-4-amine"", ""6-fluoro-N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine"", 'Cebranopadol [INN]', 'GRT6005 (1alpha,4alpha)stereoisomer', 'Cebranopadol [USAN:INN]', 'UNII-7GDW9S3GN3', 'Cebranopadol (USAN/INN)', 'CEBRANOPADOL [USAN]', 'SCHEMBL154336', 'SCHEMBL566256', 'GTPL8866', 'CHEMBL2364605', 'CHEMBL3545616', 'CHEMBL3962932', 'SCHEMBL10035739', 'SCHEMBL14183935', 'SCHEMBL19336241', 'BDBM177926', 'DTXSID001031965', 'BCP09612', 'EX-A1095', 'BDBM50101095', 'BDBM50101112', 'BDBM50533342', '(1ALPHA,4ALPHA)-CEBRANOPADOL', 'AKOS025290738', 'AKOS032953927', 'CS-1323', 'DB12830', 'SB16531', 'Cebranopadol ((1|A,4|A)stereoisomer)', 'Cebranopadol ((1??,4??)stereoisomer)', 'NCGC00378895-01', 'NCGC00378895-02', ""6-Fluoro-N,N-dimethyl-1'-phenyl-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine"", 'AC-36077', 'AS-35183', 'HY-15536', 'MS-26183', 'FT-0774945', 'NS00069647', 'D10436', 'F85492', 'US9120797, 24', 'US9120797, 25', 'Q19596315', ""(1r,4r)-6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine"", 'Cebranopadol', 'Cebranopadol', '863513-91-1']"	378.210742	4.513550000000004	missing	mcebio	pluskal_mce_1D1_C3_id
YAOAMZOGXBMLFQ-UHFFFAOYSA-N	YAOAMZOGXBMLFQ	NCCCCCCCN=C(N)N	NCCCCCCCN=C(N)N	2-(7-aminoheptyl)guanidine	"['2-(7-aminoheptyl)guanidine', '150333-69-0', 'N-guanyl-1,7-diaminoheptane', '1,7-Diaminoheptane, N-amidino-', '1-(7-aminoheptyl)guanidine', 'CHEMBL229457', 'N1-Guanyl-1,7-diaminoheptane (GC7)', 'GC7', 'N-(7-Aminoheptyl)guanidine', 'SCHEMBL433609', 'N-(7-Amino-heptyl)-guanidine', 'n(1)-guanyl-1,7-diaminoheptane', 'CHEBI:133366', 'BDBM50216786', 'MFCD20667694', 'Deoxyhypusine Synthase Inhibitor, GC-7', 'N-Guanyl-1,7-heptanediamine', '150417-90-6', 'GC7 Sulfate', '2-(7-aminoheptyl)guanidine;sulfuric acid', 'GC7Sulfate', 'GC 7 Sulfate;GC-7 Sulfate', 'HMS3749C19', 'BCP29762', 's2961', 'CS-8168', 'HY-108314A', 'MS-23829', ""N''-(7-aminoheptyl)guanidine; sulfuric acid"", '2-(7-aminoheptyl)guanidine', 'GC7 Sulfate', '150417-90-6']"	172.168797	0.1690000000000009	missing	mcebio	pluskal_mce_1D1_C3_id
PDGKHKMBHVFCMG-UHFFFAOYSA-N	PDGKHKMBHVFCMG	CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1	CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1	Trilaciclib	"['Trilaciclib', '1374743-00-6', 'G1T28', 'Trilaciclib [USAN]', 'U6072DO9XG', 'UNII-U6072DO9XG', ""2'-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one"", ""Spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one, 7',8'-dihydro-2'-((5-(4-methyl-1-piperazinyl)-2-pyridinyl)amino)-"", ""2'-((5-(4-Methyl-1-piperazinyl)-2-pyridinyl)amino)-7',8'-dihydro-6'H-spiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one"", ""2'-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'H-spiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one"", ""2'-((5-(4-METHYLPIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO)-7',8'-DIHYDRO-6'HSPIRO(CYCLOHEXANE-1,9'-PYRAZINO(1',2':1,5)PYRROLO(2,3-D)PYRIMIDIN)-6'-ONE"", 'trilaciclibum', 'G1T28-1', 'G1T28(Trilaciclib)', 'G1T28; Cosela', 'G1T28 di-HCl', 'TRILACICLIB [INN]', 'Trilaciclib (USAN/INN)', 'TRILACICLIB [WHO-DD]', 'GTPL9626', 'CHEMBL3894860', 'SCHEMBL10082028', 'BDBM253928', 'DTXSID601337125', 'BCP25013', 'EX-A4297', 'NSC816987', 'AKOS040740452', 'DB15442', 'NSC-816987', 'SB19783', 'AC-36547', 'MS-28075', 'US9464092, T', 'HY-101467', 'CS-0021431', 'D11130', 'F90293', ""2-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[7,8-dihydropyrazino[5,6]pyrrolo[1,2-d]pyrimidine-9,1'-cyclohexane]-6-one"", ""4-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one"", 'Cosela', 'A17084', '1977495-97-8', 'Trilaciclib (hydrochloride)', 'Trilaciclib hydrochloride', 'Trilaciclib dihydrochloride', 'trilaciclib 2HCl', 'G1T28 hydrochloride', 'G1T28 dihydrochloride', 'Trilaciclib hydrochloride(G1T28)', '4BX07W725T', ""2'-((5-(4-Methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'hspiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one dihydrochloride"", ""4-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;dihydrochloride"", ""Spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one, 7',8'-dihydro-2'-((5-(4-methyl-1-piperazinyl)-2-pyridinyl)amino)-, hydrochloride (1:2)"", 'UNII-4BX07W725T', 'CHEMBL4650272', 'BCP25727', 'CED49597', 'EX-A4296', 'AT27978', 'CS-7942', 'HY-101467A', 'SB19784', 'G1T28 dihydrochloride;Trilaciclib 2HCl', 'G1T28 hydrochlorideG1T28 hydrochloride', 'AC-36548', 'MS-29631', 'TRILACICLIB DIHYDROCHLORIDE [WHO-DD]', 'TRILACICLIB DIHYDROCHLORIDE [ORANGE BOOK]', 'A901868', ""12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0(2),]tridecane]-1'(9'),7',10',12'-tetraen-6'-one dihydrochloride"", ""12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0,tridecane]-1'(13'),7',9',11'-tetraen-6'-one dihydrochloride"", '1374635-07-0', ""2'-((5-(4-Methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one dihydrochloride"", 'G1T28 (hydrochloride)', 'Trilaciclib', 'Trilaciclib (hydrochloride)', '1977495-97-8']"	446.254258	1.0995400000000006	positive	mcebio	pluskal_mce_1D1_C3_id
VHHVPDKNKPNKHY-JDXGNMNLSA-N	VHHVPDKNKPNKHY	CC(C)C1c2c(cc(F)cc2)CCC1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1	CC(C)[C@H]1c2c(cc(F)cc2)CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1	NNC-55-0396 Free base	['NNC-55-0396 Free base', 'UNII-MET7ZRB8Y7', 'MET7ZRB8Y7', '357400-14-7', 'CHEMBL1551597', 'Cyclopropanecarboxylic acid, (1S,2S)-2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester', 'NNC55-0396', 'GTPL4269', 'SCHEMBL7395227', 'CHEBI:93374', 'DTXSID001018002', 'BDBM50561000', 'NCGC00161421-01', 'NCGC00161421-02', 'BRD-K78122587-300-01-9', 'Q27087972', '(1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(2-propanyl)-1,2,3,4-tetrahydro-2-naphthalenyl cyclopropanecarboxylate', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate', 'Cyclopropanecarboxylic acid (1S,2S)-2-[2-[[3-(1H-benzoimidazole-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-isopropylnaphthalene-2-yl ester', '357400-13-6', 'NNC 55-0396', 'NNC 55-0396 dihydrochloride', 'NNC-55-0396 Free base', 'NNC 55-0396', '357400-13-6']	491.294806	5.441950000000005	both	mcebio	pluskal_mce_1D1_C3_id
MJUVRTYWUMPBTR-MRXNPFEDSA-N	MJUVRTYWUMPBTR	CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1CC(O)CO	CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO	Tezacaftor	['Tezacaftor', '1152311-62-0', 'VX-661', 'Tezacaftor [USAN]', 'Tezacaftor (VX-661)', '(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide', 'VX 661', 'VX661', 'UNII-8RW88Y506K', '8RW88Y506K', 'Cyclopropanecarboxamide, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl)-', 'cyclopropanecarboxamide, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-n-[1-[(2r)-2,3-dihydroxypropyl]-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1h-indol-5-yl]-', '1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl)cyclopropanecarboxamide', '1-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)-N-{1-[(2R)-2,3-DIHYDROXYPROPYL]-6-FLUORO-2-(1-HYDROXY-2-METHYLPROPAN-2-YL)INDOL-5-YL}CYCLOPROPANE-1-CARBOXAMIDE', 'C26H27F3N2O6', '1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide', 'CV6', 'TEZACAFTOR [MI]', 'TEZACAFTOR [INN]', 'Tezacaftor (USAN/INN)', 'TEZACAFTOR [WHO-DD]', 'SCHEMBL322362', 'CHEMBL3544914', 'SCHEMBL10034144', 'TEZACAFTOR [ORANGE BOOK]', 'GTPL10199', 'DTXSID40673070', 'BDBM281054', 'SYMKEVI COMPONENT TEZACAFTOR', 'BCP07173', 'EX-A1759', 'TRIKAFTA COMPONENT TEZACAFTOR', 'MFCD23106064', 's7059', 'US10022352, Compound 315', 'AKOS025290350', 'CCG-269854', 'CS-1078', 'DB11712', 'TEZACAFTOR COMPONENT OF TRIKAFTA', 'AC-32773', 'AS-35211', 'HY-15448', 'example 315 [US20090131492A1]', 'NS00072907', 'SW219937-1', 'D11041', 'EN300-7398484', 'A857959', 'Q27270940', '(R)-1 (2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide', '(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropane-1-carboxamide', '1-(2,2-difluoro-1,3-benzodioxol-5-yl)-~{N}-[1-[(2~{R})-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide', '1-(2,2-difluoro-1,3-dioxaindan-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide', '1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide', 'VX661; VX 661; Tezacaftor;(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide', 'VX 661;VX661;Tezacaftor', 'Tezacaftor', 'Tezacaftor', '1152311-62-0']	520.182121	1.5520299999999998	both	mcebio	pluskal_mce_1D1_C4_id
DFQGDHBGRSTTHX-UHFFFAOYSA-N	DFQGDHBGRSTTHX	CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OCc3ncc(C)cc3)c4)cc2)cc1	CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OCc3ncc(C)cc3)c4)cc2)cc1	FIBOFLAPON	['FIBOFLAPON', '936350-00-4', 'GSK2190915', 'AM-803', 'AM803', 'Fiboflapon [USAN:INN]', 'UNII-Y1NA96IX3T', 'Y1NA96IX3T', 'AM 803', 'GSK 2190915', 'CHEMBL1922660', 'Fiboflapon (USAN)', '3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxypyridin-3-yl)phenyl]methyl]-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid', 'GSK-2190915', 'GSK2190915;AM-803', 'FIBOFLAPON [USAN]', '1H-Indole-2-propanoic acid, 3-((1,1-dimethylethyl)thio)-1-((4-(6-ethoxy-3-pyridinyl)phenyl)methyl)-alpha,alpha-Dimethyl-5-((5-methyl-2-pyridinyl)methoxy)-', 'AM-803;Fiboflapon', 'FIBOFLAPON [INN]', 'FIBOFLAPON [WHO-DD]', 'SCHEMBL11820', 'DTXSID20239496', 'CHEBI:177852', 'DFQGDHBGRSTTHX-UHFFFAOYSA-N', 'BCP30434', 'GSK2190915B', 'BDBM50359080', 'AKOS030527019', 'CS-3604', 'DB06346', 'SB16524', 'NCGC00485966-01', 'AC-31716', 'HY-15874', 'MS-30897', 'NS00072919', 'D10069', 'F85091', 'Q27294145', 'AM-803; AM 803; AM803; GSK2190915;GSK-2190915; GSK 2190915', '1H-INDOLE-2-PROPANOIC ACID, 3-((1,1-DIMETHYLETHYL)THIO)-1-((4-(6-ETHOXY-3-PYRIDINYL)PHENYL)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-5-((5-METHYL-2-PYRIDINYL)METHOXY)-', '3-(3-(TERT-BUTYLSULFANYL)-1-((4-(6-ETHOXYPYRIDIN-3-YL)PHENYL)METHYL)-5-((5-METHYLPYRIDIN-2-YL)METHOXY)-1H-INDOL-2-YL)-2,2-DIMETHYLPROPANOIC ACID', '3-(3-(tert-butylthio)-1-(4-(6-ethoxypyridin-3-yl)benzyl)-5-((5-methylpyridin-2-yl)methoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid', '3-[3-(tert-butylsulfanyl)-1-[4-(6-ethoxy-pyridin-3-yl)benzyl]-5-(5-methyl-pyridin-2-yl-methoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid', '3-[3-tert-butylsulanyl-1-[[4-(6-ethoxypyridin-3-yl)phenyl]methyl]-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid', 'AM-803;Fiboflapon;GSK-2190915', 'GSK2190915; AM-803', 'FIBOFLAPON', 'Fiboflapon', '936350-00-4']	637.297428	6.916510000000008	both	mcebio	pluskal_mce_1D1_C4_id
ICYNYWFGIDGBRD-UHFFFAOYSA-N	ICYNYWFGIDGBRD	COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1	COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1	PF-06282999	['PF-06282999', '1435467-37-0', '2-(6-(5-Chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide', 'YO3O4Q2NC8', 'CHEMBL3633460', 'PF06282999', '2-[6-(5-chloro-2-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide', '1(2H)-Pyrimidineacetamide, 6-(5-chloro-2-methoxyphenyl)-3,4-dihydro-4-oxo-2-thioxo-', 'ICYNYWFGIDGBRD-UHFFFAOYSA-N', 'UNII-YO3O4Q2NC8', 'SCHEMBL14936135', 'GTPL10053', 'BCP20203', 'EX-A2535', 'BDBM50133595', 's6648', 'AKOS032945085', 'compound 8 [PMID: 26509551]', 'CS-6095', 'DB11683', 'AC-36118', 'BS-15745', 'HY-19321', 'PF 06282999', 'D84053', 'A902781', 'Q27294622', '2-(6-(5-Chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl) acetamide', 'J3.552.697H', '2-Thioxo-6-oxo-4-(5-chloro-2-methoxyphenyl)-1,2,3,6-tetrahydropyrimidine-3-acetamide', 'PF-06282999', 'PF-06282999', '1435467-37-0']	325.02879	1.7776499999999995	both	mcebio	pluskal_mce_1D1_C4_id
VRQXRVAKPDCRCI-ZNMIVQPWSA-N	VRQXRVAKPDCRCI	CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1	C[C@@H]1C[C@H](N)C[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1	1210608-43-7	['1210608-43-7', 'PIM447', 'LGH-447', 'LGH447', 'PIM-447', '9TG5O4V25H', 'PIM 447 [WHO-DD]', 'UNII-9TG5O4V25H', 'N-{4-[(1r,3s,5s)-3-Amino-5-Methylcyclohexyl]pyridin-3-Yl}-6-(2,6-Difluorophenyl)-5-Fluoropyridine-2-Carboxamide', '2-Pyridinecarboxamide, N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)-3-pyridinyl)-6-(2,6-difluorophenyl)-5-fluoro-', 'N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)-3-pyridinyl)-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinecarboxamide', 'LGH447 2HCl', 'N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide', 'PIM447 (LGH447)', 'PIM447 dihydrochloride', 'Pim kinase inhibitor lgh447', 'LGH-447 2HCl', 'GTPL9790', 'SCHEMBL3215332', 'CHEMBL3651966', 'PIM 447', 'PIM447; LGH447', 'BDBM106870', 'N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3- yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide', 'NSC794109', 'NSC801006', 'AKOS032945086', 'LGH447-(1S,3R,5R)', 'compound 8 [PMID: 26505898]', 'CS-5929', 'DB14943', 'EX-A2399-1', 'NSC-794109', 'NSC-801006', 'AC-33632', 'HY-19322', 'US8592455, 70', 'A903354', 'yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide', 'Q27455763', 'N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-', '5H7', 'n-(4-((1r,3s,5s)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide', 'N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide;PIM-447', 'J3.552.648J', '1820565-69-2', 'PIM-447 (dihydrochloride)', 'PIM-447 dihydrochloride', 'LGH447 dihydrochloride', 'N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;dihydrochloride', '2-Pyridinecarboxamide, N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoro-, hydrochloride (1:2)', 'N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide dihydrochloride', 'EX-A3523', 'VXC56569', 'HY-19322B', 'CS-5941', 'AC-35808', 'MS-29528', 'F85456', 'A903352', 'N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamidedihydrochloride', '1210608-43-7', 'PIM-447 (dihydrochloride)', '1820565-69-2']	440.182396	4.174050000000003	positive	mcebio	pluskal_mce_1D1_C4_id
QTRXIFVSTWXRJJ-UHFFFAOYSA-N	QTRXIFVSTWXRJJ	Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O	Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O	ETC-159	['ETC-159', '1638250-96-0', 'ETC-1922159', '2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide', 'ETC159', '2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide', 'CHEMBL3633802', '5L854240DQ', '7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-N-(6-phenyl-3-pyridazinyl)-', '1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-N-(6-PHENYL-3-PYRIDAZINYL)-7H-PURINE-7-ACETAMIDE', '2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide', 'UNII-5L854240DQ', 'SCHEMBL17626176', 'GTPL11168', 'ETC 159', 'BCP20688', 'EX-A2302', 'BDBM50133866', 'NSC809251', 'AKOS030526630', 'CS-5162', 'ETC1922159', 'NSC-809251', 'SB18869', 'AC-35482', 'AS-74458', 'HY-18988', 'S6616', 'A857431', 'ETC-159', 'ETC-159', '1638250-96-0']	391.139287	1.1401299999999994	both	mcebio	pluskal_mce_1D1_C4_id
RHLMXWCISNJNDH-UHFFFAOYSA-N	RHLMXWCISNJNDH	COc1c(S(=O)(=O)Nc2cccc(NCCNC(=O)c3cccc(C)c3)c2)cc(-c2cc(C(=O)N(C)C)ccc2)cc1	COc1c(S(=O)(=O)Nc2cccc(NCCNC(=O)c3cccc(C)c3)c2)cc(-c2cc(C(=O)N(C)C)ccc2)cc1	Orexin 2 Receptor Agonist	"['Orexin 2 Receptor Agonist', '1796565-52-0', 'VC-5220', ""4'-methoxy-N,N-dimethyl-3'-(N-(3-((2-(3-methylbenzamido)ethyl)amino)phenyl)sulfamoyl)-[1,1'-biphenyl]-3-carboxamide"", 'CHEMBL3623075', 'MDK-5220', ""[1,1'-Biphenyl]-3-carboxamide, 4'-methoxy-N,N-dimethyl-3'-[[[3-[[2-[(3-methylbenzoyl)amino]ethyl]amino]phenyl]amino]sulfonyl]-"", 'N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide', 'Nag26', 'OX2R', 'Nag 26', 'GTPL9305', 'SCHEMBL18138813', 'BCP17168', 'EX-A1216', 'WWC56552', 'BDBM50121214', 'AKOS030526668', 'ABM-565520', 'CS-5456', 'SB19183', 'MDK-5220(Orexin-2 receptor agonist)', 'compound 26 [PMID: 26267383]', 'MDK-5220(Orexin-2 receptor agonist)?', ""4'-Methoxy-N,N-dimethyl-3'-[[[3-[[2-[(3-methylbenzoyl)amino]ethyl]amino]phenyl]amino]sulfonyl]-[1,1'-biphenyl]-3-carboxamide"", 'AC-36186', 'HY-19320', 'C73414', 'A901654', '3-(4-methoxy-3-{[3-({2-[(3-methylphenyl)formamido]ethyl}amino)phenyl]sulfamoyl}phenyl)-N,N-dimethylbenzamide', ""4'-Methoxy-3'-{3-[2-(3-methyl-benzoylamino)-ethylamino]-phenylsulfamoyl}-biphenyl-3-carboxylic acid dimethylamide"", ""N-(2-(3-(4-Methoxy-3'-dimethylcarbamoyl-3-biphenylylsulfonylamino)anilino)ethyl)-3-methylbenzamide"", 'Orexin 2 Receptor Agonist', 'Orexin 2 Receptor Agonist', '1796565-52-0']"	586.224991	3.139330000000002	both	mcebio	pluskal_mce_1D1_C4_id
IDKAKZRYYDCJDU-AEPXTFJPSA-N	IDKAKZRYYDCJDU	CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1	CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@]12C(=O)Nc1c2ccc(Cl)c1	SAR405838	"['SAR405838', '1303607-60-4', 'MI-77301', 'SAR-405838', 'MI-773 (SAR405838)', '8570LZ3RCA', 'CHEMBL2381408', ""(2'S,3R,4'S,5'R)-6-Chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro(indole-3,3'-pyrrolidine)-5'-carboxamide"", ""(2'S,3'R,4'S,5'R)-6-Chloro-4'-(3-chloro-2-fluoro-phenyl)-2'-(2,2-dimethyl-propyl)-2-oxo-1,2-dihydro-spiro (indole-3,3'-pyrrolidine)-5'-carboxylic acid (trans-4-hydroxy-cyclohexyl)-amide"", ""Spiro(3H-indole-3,3'-pyrrolidine)-5'-carboxamide, 6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1,2-dihydro-N-(trans-4-hydroxycyclohexyl)-2-oxo-, (2'S,3R,4'S,5'R)-"", ""(2'S,3'R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluoro-phenyl)-2'-(2,2-dimethyl-propyl)-2-oxo-1,2-dihydro-spiro [indole-3,3'-pyrrolidine]-5'-carboxylic acid (trans-4-hydroxy-cyclohexyl)-amide"", ""(2'S,3R,4'S,5'R)-6-Chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1,2-dihydro-N-(trans-4-hydroxycyclohexyl)-2-oxospiro[3H-indole-3,3'-pyrrolidine]-5'-carboxamide"", ""(2's,3r,4's,5'r)-6-Chloro-4'-(3-Chloro-2-Fluorophenyl)-2'-(2,2-Dimethylpropyl)-N-(Trans-4-Hydroxycyclohexyl)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxamide"", ""(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-((1r,4R)-4-hydroxycyclohexyl)-2'-neopentyl-2-oxospiro[indoline-3,3'-pyrrolidine]-5'-carboxamide"", 'US8680132, MI- 77301 (TFA salt)', 'UNII-8570LZ3RCA', 'MI 773', 'IDKAKZRYYDCJDU-AEPXTFJPSA-N', 'SCHEMBL3704267', 'SCHEMBL5585402', 'CHEMBL3961782', 'SCHEMBL10188383', 'SCHEMBL12230015', 'EX-A659', 'Sar 405838', 'IDKAKZRYYDCJDU-HBMMIIHUSA-N', 'BDBM119726', 'BDBM119727', 'MI773', ""(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide"", 'AMY19461', 'Sar405838 (mi-773)', 'BDBM50433561', 'MFCD28976052', 's7649', 'SAR 405838 [WHO-DD]', 'AKOS030526391', 'CCG-264716', 'CS-5003', 'DB12541', 'AC-32665', 'HY-18986', 'MS-30203', 'NS00073428', 'SAR405838 (MI-77301)', 'US8680132, MI- 77301 (free amine)', 'A888769', 'J-690122', 'Q27269599', ""(2'S,3'R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluoro-phenyl)-2'-(2,2-dimethyl-propyl)-2-oxo-1,2-dihydro-spiro[indole-3,3'-pyrrolidine]-5'-carboxylic acid (trans-4-hydroxy-cyclohexyl)-amide"", ""(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1,2-dihydro-N-(trans-4-hydroxycyclohexyl)-2-oxo-spiro[3H-indole-3,3'-pyrrolidine]-5'-carboxamide;SAR405838"", '5-[(1-Ethyl-2,2,6,6-tetramethyl-4-piperidinyl)oxy]-N-[4-({[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-2-pyridin ecarboxamide', '7HC', 'A15440', ""(3R)-6-Chloro-2'beta-(2,2-dimethylpropyl)-4'beta-(2-fluoro-3-chlorophenyl)-5'alpha-[(4alpha-hydroxycyclohexane-1beta-yl)carbamoyl]spiro[1H-indole-3(2H),3'-pyrrolidine]-2-one"", 'SAR405838', 'SAR405838', '1303607-60-4']"	561.196126	4.812470000000003	both	mcebio	pluskal_mce_1D1_C4_id
ZWFKJFUFYPOTKL-UHFFFAOYSA-N	ZWFKJFUFYPOTKL	N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1cc(Cl)c(F)cc1	N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1cc(Cl)c(F)cc1	Cot inhibitor-1	['Cot inhibitor-1', '915365-57-0', '6-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile', '8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[[[1-[2-(hexahydro-1H-azepin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-3-Quinolinecarbonitrile', 'cot-inhibitor-1', 'CHEMBL496594', 'BDBM29917', 'DTXSID70468951', 'AKOS030526991', 'NCGC00378798-01', 'HY-32015', 'MS-30107', 'FT-0718386', 'F82170', 'substituted 6-aminoquinoline-3-carbonitrile, 28', '3-Quinolinecarbonitrile, 8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[[[1-[2-(hexahydro-1H-azepin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-', 'DB-015003', 'Cot inhibitor-1', 'Cot inhibitor-1', '915365-57-0']	552.171976	4.695910000000004	both	mcebio	pluskal_mce_1D1_C4_id
VENCPJAAXKBIJD-UHFFFAOYSA-N	VENCPJAAXKBIJD	NNC(=O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12	NNC(=O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12	Adjudin	['Adjudin', '252025-52-8', '1-(2,4-dichlorobenzyl)-1H-indazole-3-carbohydrazide', 'AF-2364', 'Adjudin (AF-2364)', 'VZT8V72829', '1H-Indazole-3-carboxylic acid, 1-[(2,4-dichlorophenyl)methyl]-, hydrazide', '1-((2,4-Dichlorophenyl)methyl)indazole-3-carbohydrazide', '1-[(2,4-dichlorophenyl)methyl]indazole-3-carbohydrazide', '1-((2,4-Dichlorophenyl)methyl)-1H-indazole-3-carboxylic acid hydrazide', '1H-Indazole-3-carboxylic acid, 1-((2,4-dichlorophenyl)methyl)-, hydrazide', 'S0454', '1-(2,4-dichlorobenzyl)indazole-3-carbohydrazide', 'C15H12Cl2N4O', 'SCHEMBL996941', 'UNII-VZT8V72829', 'CHEMBL2447887', 'DTXSID0040383', 'BCP13328', 'CKA02552', 'EX-A2468', 'AKOS026750513', 'AF 2364', 'CS-5125', 'NCGC00484074-01', 'AC-35357', 'BS-16318', 'HY-18996', 'FT-0697002', 'AF-2364;AF 2364;AF2364', 'F85301', '1-(2,4-dichlorobenzyl)-indazole-3-carbohydrazide', 'A877667', 'Q4683181', '1-(2,4-Dichloro-benzyl)-1H-indazole-3-carboxylic acid hydrazide', 'A16303', 'Adjudin', 'Adjudin', '252025-52-8']	334.038816	2.457060000000001	positive	mcebio	pluskal_mce_1D1_C4_id
BWKMGYQJPOAASG-SECBINFHSA-N	BWKMGYQJPOAASG	O=C(O)C1Cc2ccccc2CN1	O=C(O)[C@H]1Cc2ccccc2CN1	103733-65-9	['103733-65-9', '(R)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid', 'D-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid', '(R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid', '(3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'H-D-TIC-OH', '3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, (3R)-', '(3R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid', '30WOC9CAC6', '(3R)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid', 'MFCD00144038', 'D-1,2,3,4-tetrahydroisoquinoline-3-carboxylic', '1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, (+)-', '1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, (R)-', 'D-Tic', 'S-(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid', 'D-Tic-OH', 'H-(D)-Tic-OH', 'UNII-30WOC9CAC6', 'SCHEMBL288260', '1,2,3,4-D-tetrahydroisoquinoline-3-carboxylic acid', 'BWKMGYQJPOAASG-SECBINFHSA-N', 'CHEBI:193585', 'DTXSID101347521', 'AKOS010367109', 'AC-5890', 'NCGC00390789-01', 'NCGC00390789-02', 'AS-43020', 'HY-13987', 'EN300-34053', 'A800792', 'J-001029', 'r-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid', '(3R)-1,2,3,4-tetrahydro-3-isoquinolinecarboxlic acid', '1,2,3,4-tetrahydroisoquinoline-3-(R)-carboxylic acid', 'Z359370254', '(R)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid, >=98.0% (T)', 'D-phenylalanine analogue', '103733-65-9', '(R)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid', '103733-65-9']	177.078979	0.67608	positive	mcebio	pluskal_mce_1D1_C4_id
YIIUGRJFJAHCFZ-UHFFFAOYSA-N	YIIUGRJFJAHCFZ	Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1	Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1	DDX3-IN-1	['DDX3-IN-1', '1919828-83-3', '1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea', 'CHEMBL4164410', 'SCHEMBL17978530', 'AKOS040732944', 'MS-24453', 'HY-121832', 'CS-0083520', '1-[4-(4-methyltriazol-1-yl)phenyl]-3-(o-tolyl)urea', 'DDX3-IN-1', 'DDX3-IN-1', '1919828-83-3']	307.14331	2.4674900000000006	both	mcebio	pluskal_mce_1D1_C5_id
VSWBSWWIRNCQIJ-HUUCEWRRSA-N	VSWBSWWIRNCQIJ	CN1CC2c3ccccc3Oc3c(cc(Cl)cc3)C2C1	CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1	Asenapine	['Asenapine', '65576-45-6', '(S,S)-asenapine', 'UNII-JKZ19V908O', 'JKZ19V908O', 'CHEBI:71257', 'HSDB 8061', 'EINECS 265-829-4', '135883-07-7', 'Org5222', 'CHEMBL504548', 'Secuado (transdermal asenapine)', 'Asenapine (INN)', 'ASENAPINE [INN]', 'trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-', 'Asenapine [INN:BAN]', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),7,9,11,14,16-hexaene', '(3ARS,12BRS)-5-CHLORO-2-METHYL-2,3,3A,12B-TETRAHYDRO-1H-DIBENZO(2,3:6,7)OXEPINO(4,5-C)PYRROLE', '(3aS,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole', 'DTXCID3028974', 'asenapina', 'asenapinum', 'Secuado', '(+-)-asenapine', 'Secuado (TN)', 'ASENAPINE [MI]', 'ASENAPINE [VANDF]', 'GTPL22', 'ASENAPINE [WHO-DD]', 'SCHEMBL678411', 'AMY195', 'ASENAPINE [ORANGE BOOK]', 'CHEBI:71253', 'N05AH05', 'VSWBSWWIRNCQIJ-HUUCEWRRSA-N', 'BCPP000385', 'BDBM50549038', 'PDSP1_001600', 'PDSP2_001584', 'AKOS015918056', 'BCP9000326', 'CS-0009346', 'NS00035896', 'NS00068086', '65576-45-6 pound not85650-56-2', 'D11769', 'AB01274757-01', 'AB01274757_02', 'EN300-22049456', 'Q27074536', '(3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2, 3:6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenzo[2,3;6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]-pyrrole', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0?,?.0?,??]octadeca-1(18),7,9,11,14,16-hexaene', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-', 'rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole', 'Asenapine maleate', '85650-56-2', 'Saphris', 'Asenapine (maleate)', 'Org 5222', 'Org-5222', 'Sycrest', 'Asenapine maleate [USAN]', 'UNII-CU9463U2E2', 'Asenapine (as maleate)', 'CU9463U2E2', 'EINECS 288-064-8', '135883-08-8', '(Z)-but-2-enedioic acid;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-, (2Z)-2-butenedioate (1:1)', '1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-, (Z)-2-butenedioate (1:1)', 'trans-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole maleate', 'ASENAPINE MALEATE (MART.)', 'ASENAPINE MALEATE [MART.]', '(S,S)-Asenapine Maleate', '(3aRS,12bRS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole (2Z)-2-butenedioate (1:1)', 'trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole maleate', '(3aRS,12bRS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole (2Z)-2-butenedioate (1:1)', '1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-, (2Z)-2-butenedioate (1:1); 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-, (Z)-2-butenedioate (1:1); Asenapine maleate; Org 5222', 'Saphris (TN)', 'Org 5222 maleate', 'SCHEMBL175228', 'ASENAPINE MALEATE [MI]', 'Asenapine maleate (JAN/USAN)', 'ASENAPINE MALEATE [JAN]', 'CHEBI:71245', 'CHEBI:71248', 'GMDCDXMAFMEDAG-CHHFXETESA-N', 'DTXSID301017360', 'HMS3884E09', 'ASENAPINE MALEATE [WHO-DD]', 'ASENAPINE MALEATE [EMA EPAR]', 'Asenapine maleate, >=98% (HPLC)', 'MFCD00900588', 's1283', 'AKOS015951084', 'ASENAPINE MALEATE [ORANGE BOOK]', 'CCG-268667', 'CS-0859', 'MK-8274', 'SCH-900274', '5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3-6,7)oxepino(4,5-c)pyrrole', 'AC-24116', 'HY-11100', 'NS00092977', 'SW219879-1', 'D02995', 'EN300-6743234', 'Q27139467', '65576-45-6, 135883-08-8 (Maleic acid)', 'Asenapine Maleate 1.0 mg/ml in Methanol (as free base)', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),7,9,11,14,16-hexaene; (2Z)-but-2-enedioic acid', '(3aRS,12bRS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrol-2-ium (2Z)-3-prop-2-enoate', '(3aRS,12bRS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole  monomaleate', '(3aRS,12bRS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole (2Z)-2-butenedioate', '(3aRS,12bRS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole (2Z)-but-2-enedioate', '(3aS,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole maleate', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-,(3aR,12bR)-rel-, (2Z)-2-butenedioate  (1:1)', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-,(3aR,12bR)-rel-, (2Z)-2-butenedioate (1:1)', 'rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrol-2-ium (2Z)-3-prop-2-enoate', 'rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole (2Z)-but-2-enedioate', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenzo[2,3;6,7]-oxepino[4,5-c]pyrrole maleate', 'trans-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrolemaleate', '5-Chloro-2,3,3abeta,12balpha-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', 'Asenapine', 'Asenapine (maleate)', '85650-56-2']	285.092042	3.224260000000002	positive	mcebio	pluskal_mce_1D1_C5_id
GKFPROVOIQKYTO-UZLBHIALSA-N	GKFPROVOIQKYTO	COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2)cc(NCC(N)CS)cc1	COC(=O)[C@H](CCSC)NC(=O)c1c(-c2ccccc2)cc(NC[C@@H](N)CS)cc1	FTI-277	"['FTI-277', '170006-73-2', 'CID 3005532', 'CHEMBL135561', 'methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate', 'SCHEMBL8365606', 'EX-A2211A', 'BDBM50138764', 'CS-3864', 'NCGC00165961-01', 'NCGC00165961-04', 'HY-15872', 'J-010593', '(S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid methyl ester', ""(S)-Methyl 2-(5-(((R)-2-amino-3-mercaptopropyl)amino)-[1,1'-biphenyl]-2-ylcarboxamido)-4-(methylthio)butanoate"", ""(S)-Methyl2-(5-(((R)-2-amino-3-mercaptopropyl)amino)-[1,1'-biphenyl]-2-ylcarboxamido)-4-(methylthio)butanoate"", ""L-Methionine, N-((5-((2-amino-3-mercaptopropyl)amino)(1,1'-biphenyl)-2-yl)carbonyl)-, methyl ester, (R)-"", ""methyl (5-(((R)-2-amino-3-mercaptopropyl)amino)-[1,1'-biphenyl]-2-carbonyl)-L-methioninate"", '180977-34-8', 'FTI-277 (hydrochloride)', 'FTI 277 HCl', 'FTI-277 hydrochloride', ""(S)-methyl 2-(5-(((R)-2-amino-3-mercaptopropyl)amino)-[1,1'-biphenyl]-2-ylcarboxamido)-4-(methylthio)butanoate hydrochloride"", ""methyl (5-(((R)-2-amino-3-mercaptopropyl)amino)-[1,1'-biphenyl]-2-carbonyl)-L-methioninate hydrochloride"", 'FTI-277 HCl', 'SCHEMBL8492805', 'EX-A2211', 'HY-15872A', 's7465', 'CCG-269578', 'CS-3863', 'AC-32875', 'E76860', 'A900501', ""(S)-methyl2-(5-(((R)-2-amino-3-mercaptopropyl)amino)-[1,1'-biphenyl]-2-ylcarboxamido)-4-(methylthio)butanoatehydrochloride"", 'methyl (2S)-2-[(4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-phenylphenyl)formamido]-4-(methylsulfanyl)butanoate hydrochloride', 'methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;hydrochloride', 'FTI-277', 'FTI-277 (hydrochloride)', '180977-34-8']"	447.165034	2.2317599999999995	positive	mcebio	pluskal_mce_1D1_C5_id
DFQGDHBGRSTTHX-UHFFFAOYSA-N	DFQGDHBGRSTTHX	CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OCc3ncc(C)cc3)c4)cc2)cc1	CCOc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OCc3ncc(C)cc3)c4)cc2)cc1	FIBOFLAPON	['FIBOFLAPON', '936350-00-4', 'GSK2190915', 'AM-803', 'AM803', 'Fiboflapon [USAN:INN]', 'UNII-Y1NA96IX3T', 'Y1NA96IX3T', 'AM 803', 'GSK 2190915', 'CHEMBL1922660', 'Fiboflapon (USAN)', '3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxypyridin-3-yl)phenyl]methyl]-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid', 'GSK-2190915', 'GSK2190915;AM-803', 'FIBOFLAPON [USAN]', '1H-Indole-2-propanoic acid, 3-((1,1-dimethylethyl)thio)-1-((4-(6-ethoxy-3-pyridinyl)phenyl)methyl)-alpha,alpha-Dimethyl-5-((5-methyl-2-pyridinyl)methoxy)-', 'AM-803;Fiboflapon', 'FIBOFLAPON [INN]', 'FIBOFLAPON [WHO-DD]', 'SCHEMBL11820', 'DTXSID20239496', 'CHEBI:177852', 'DFQGDHBGRSTTHX-UHFFFAOYSA-N', 'BCP30434', 'GSK2190915B', 'BDBM50359080', 'AKOS030527019', 'CS-3604', 'DB06346', 'SB16524', 'NCGC00485966-01', 'AC-31716', 'HY-15874', 'MS-30897', 'NS00072919', 'D10069', 'F85091', 'Q27294145', 'AM-803; AM 803; AM803; GSK2190915;GSK-2190915; GSK 2190915', '1H-INDOLE-2-PROPANOIC ACID, 3-((1,1-DIMETHYLETHYL)THIO)-1-((4-(6-ETHOXY-3-PYRIDINYL)PHENYL)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-5-((5-METHYL-2-PYRIDINYL)METHOXY)-', '3-(3-(TERT-BUTYLSULFANYL)-1-((4-(6-ETHOXYPYRIDIN-3-YL)PHENYL)METHYL)-5-((5-METHYLPYRIDIN-2-YL)METHOXY)-1H-INDOL-2-YL)-2,2-DIMETHYLPROPANOIC ACID', '3-(3-(tert-butylthio)-1-(4-(6-ethoxypyridin-3-yl)benzyl)-5-((5-methylpyridin-2-yl)methoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid', '3-[3-(tert-butylsulfanyl)-1-[4-(6-ethoxy-pyridin-3-yl)benzyl]-5-(5-methyl-pyridin-2-yl-methoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid', '3-[3-tert-butylsulanyl-1-[[4-(6-ethoxypyridin-3-yl)phenyl]methyl]-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid', 'AM-803;Fiboflapon;GSK-2190915', '1196070-26-4', 'Fiboflapon sodium', 'AM803 sodium', 'Fiboflapon sodium [USAN]', 'UNII-75YS00XOG3', 'AM803 sodium salt', 'GSK2190915 sodium salt', 'AM 803 sodium salt', 'AM-803 sodium salt', 'AM-803 SODIUM', '75YS00XOG3', 'GSK2190915 (sodium salt)', 'GSK2190915A, sodium salt', 'GSK2190915A', 'GSK-2190915A', 'Fiboflapon sodium (USAN)', '1H-Indole-2-propanoic acid, 3-((1,1-dimethylethyl)thio)-1-((4-(6-ethoxy-3-pyridinyl)phenyl)methyl)-alpha,alpha-Dimethyl-5-((5-methyl-2-pyridinyl)methoxy)-, sodium salt (1:1)', 'sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxypyridin-3-yl)phenyl]methyl]-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoate', 'SCHEMBL1254527', 'CHEMBL1922673', 'DTXSID50152523', 'FIBOFLAPON SODIUM [WHO-DD]', 'BCP30435', 'WXB07026', 'HY-15874A', 'CS-3605', 'D10122', 'F85092', 'Q27266421', '1H-INDOLE-2-PROPANOIC ACID, 3-((1,1-DIMETHYLETHYL)THIO)-1-((4-(6-ETHOXY-3-PYRIDINYL)PHENYL)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-5-((5-METHYL-2-PYRIDINYL)METHOXY)-, SODIUM SALT (1:1)', 'Sodium 3-{3-[(1,1-dimethylethyl)sulfanyl]-1-{[4-(6-ethoxypyridin-3-yl)phenyl]methyl}-5-[(5-methylpyridin-2-yl)methoxy]-1H-indol-2-yl}-2,2-dimethylpropanoate', 'GSK2190915 (sodium salt); AM-803 sodium', 'FIBOFLAPON', 'Fiboflapon sodium', '1196070-26-4']	637.297428	6.916510000000008	both	mcebio	pluskal_mce_1D1_C5_id
ZYQXEVJIFYIBHZ-UHFFFAOYSA-N	ZYQXEVJIFYIBHZ	CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2	CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2	TAK-285	['TAK-285', '871026-44-7', 'TAK285', 'TAK 285', 'N-(2-(4-(3-CHLORO-4-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYLAMINO)-5H-PYRROLO[3,2-D]PYRIMIDIN-5-YL)ETHYL)-3-HYDROXY-3-METHYLBUTANAMIDE', 'N-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl)-3-hydroxy-3-methylbutanamide', 'CHEMBL1614725', '70CCB438L6', 'N-{2-[4-({3-Chloro-4-[3-(Trifluoromethyl)phenoxy]phenyl}amino)-5h-Pyrrolo[3,2-D]pyrimidin-5-Yl]ethyl}-3-Hydroxy-3-Methylbutanamide', 'n-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5h-pyrrolo(3,2-d)pyrimidin-5-yl)ethyl)-3-hydroxy-3-methylbutanamide', '2-Benzamidoacetic acid, ((S)-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)-1-ethoxy-1-oxopr', 'UNII-70CCB438L6', '3poz', '3rcd', '03P', 'N-[2-[4-[[3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide', '3w2o', 'MLS006011276', 'N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide', 'SCHEMBL982278', 'TAK 285 [WHO-DD]', 'DTXSID10236136', 'EX-A088', 'TAK285/TAK-285', 'HMS3656J08', 'HMS3750E17', 'BCP04168', 'BDBM50358430', 'MFCD22124520', 'NSC800938', 's2784', 'AKOS026674251', 'CCG-269993', 'CS-0774', 'NSC-800938', 'SB19365', 'NCGC00346699-01', 'NCGC00346699-06', 'AC-32052', 'AS-16291', 'HY-15196', 'SMR004703026', 'BCP0726000091', 'SW219902-1', 'A862854', 'J-522793', 'Q27265858', 'n-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5h-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutaneamide', 'TAK-285', 'TAK-285', '871026-44-7']	547.159802	3.747430000000002	both	mcebio	pluskal_mce_1D1_C5_id
LXFKEVQQSKQXPR-UHFFFAOYSA-N	LXFKEVQQSKQXPR	COc1c(OC)cc(CCC(=O)Nc2nc3c(cc(Cl)cc3)s2)cc1	COc1c(OC)cc(CCC(=O)Nc2nc3c(cc(Cl)cc3)s2)cc1	1118807-13-8	['1118807-13-8', 'KY02111', 'KY 02111', 'N-(6-chlorobenzo[d]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide', 'KY-02111', 'N-(6-chloro-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide', 'KY0211', 'N-(6-Chloro-2-benzothiazolyl)-3,4-dimethoxybenzenepropanamide', '6AXH36YF6M', '2-(3-(3,4-Dimethoxyphenyl)propanamido)-6-chlorobenzothiazole', 'Benzenepropanamide, N-(6-chloro-2-benzothiazolyl)-3,4-dimethoxy-', 'C18H17ClN2O3S', 'UNII-6AXH36YF6M', 'CHEMBL3186128', 'SCHEMBL15063115', 'DTXSID80429194', 'HMS3653K03', 'BCP07010', 'EX-A2089', 'HB3465', 'MFCD08483062', 'N-(6-Chloro-benzothiazol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionamide', 'AKOS007976129', 'AM81229', 'CCG-268372', 'CS-1975', 'NCGC00347949-01', 'NCGC00347949-08', 'NCGC00347949-11', 'AC-32857', 'AS-16445', 'BK162779', 'HY-13815', 'FT-0713062', 'S7096', 'SW219524-1', 'EN300-1266069', 'J-002654', 'Z27365775', 'N-(6-Chloro-2-benzothiazolyl)-3,4-d imethoxybenzenepropanamide', 'N-(6-Chloro-2-benzothiazolyl)-3,4-dimethoxy-benzenepropanamide', 'DA-33443', '1118807-13-8', 'KY02111', '1118807-13-8']	376.064841	2.749640000000001	both	mcebio	pluskal_mce_1D1_C5_id
GRZXWCHAXNAUHY-NSISKUIASA-N	GRZXWCHAXNAUHY	CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1	CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1	Ipatasertib	['Ipatasertib', '1001264-89-6', 'GDC-0068', 'RG7440', 'Ipatasertib (GDC-0068)', '(S)-2-(4-chlorophenyl)-1-(4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one', 'RG-7440', 'GDC0068', 'GDC 0068', '524Y3IB4HQ', '(2S)-2-(4-Chlorophenyl)-1-[4-[(5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl]-1-piperazinyl]-3-[(1-methylethyl)amino]-1-propanone', 'CHEMBL2177390', 'RG 7440', '(2S)-2-(4-Chlorophenyl)-1-(4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta(d)pyrimidin-4-yl)piperazin-1-yl(-3-((propan-2-yl)amino)propan-1-one', '(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one', '1-Propanone, 2-(4-chlorophenyl)-1-(4-((5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl)-1-piperazinyl)-3-((1-methylethyl)amino)-, (2S)-', '(2s)-2-(4-Chlorophenyl)-1-{4-[(5r,7r)-7-Hydroxy-5-Methyl-6,7-Dihydro-5h-Cyclopenta[d]pyrimidin-4-Yl]piperazin-1-Yl}-3-(Propan-2-Ylamino)propan-1-One', '1-Propanone, 2-(4-chlorophenyl)-1-[4-[(5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl]-1-piperazinyl]-3-[(1-methylethyl)amino]-, (2S)-', 'Ipatasertib [INN]', 'Ipatasertib [USAN:INN]', 'UNII-524Y3IB4HQ', 'MFCD22124514', 'GDC0068 di-HCl', 'Ipatasertib (USAN/INN)', 'IPATASERTIB [USAN]', 'GDC-0068 di-HCl', 'Ipatasertib; GDC-0068', 'RG-7440 di-HCl', 'IPATASERTIB [WHO-DD]', 'SCHEMBL191659', 'GTPL7887', 'CHEBI:95089', 'GRZXWCHAXNAUHY-NSISKUIASA-N', 'DTXSID101025595', 'EX-A2077', 'BDBM50398379', 'NSC767898', 'NSC781451', 'NSC800986', 'NSC832484', 's2808', 'AKOS025396463', 'BCP9000712', 'CCG-269312', 'CS-0975', 'DB11743', 'NSC-767898', 'NSC-781451', 'NSC-800986', 'NSC-832484', 'NCGC00346714-01', '2-(4-chlorophenyl)-1-(4-(7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta(d)pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one', 'AC-28420', 'AS-17027', 'HY-15186', 'BCP0726000195', 'NS00072927', 'D10641', 'Q27078088', '(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one', '0RF', 'GDC-0068 (RG7440)', 'J3.478.537F', '1396257-94-5', 'Ipatasertib (dihydrochloride)', 'Ipatasertib dihydrochloride', 'GDC-0068 (dihydrochloride)', 'UNII-M2JCB5A8EV', 'M2JCB5A8EV', '1-Propanone, 2-(4-chlorophenyl)-1-(4-((5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl)-1-piperazinyl)-3-((1-methylethyl)amino)-, hydrochloride (1:2), (2S)-', '(2S)-2-(4-Chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride', 'RG-7440 dihydrochloride', 'SCHEMBL192342', 'HY-15186A', 'MS-29820', 'F85139', 'Q27283397', 'GDC-0068 (dihydrochloride); RG-7440 (dihydrochloride)', 'Ipatasertib', 'Ipatasertib (dihydrochloride)', '1396257-94-5']	457.224453	2.556260000000001	both	mcebio	pluskal_mce_1D1_C5_id
LLLQTDSSHZREGW-AATRIKPKSA-N	LLLQTDSSHZREGW	COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1	COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1	kn-93	"['kn-93', '139298-40-1', 'KN 93', 'Methoxybenzene-sulfonamide', 'KN93', '(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', '1188890-40-5', 'N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', '2TW744QBU1', 'CHEMBL155333', 'N-(2-(((3-(4-Chlorophenyl)-2-propenyl)methylamino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'Benzenesulfonamide, N-[2-[[[3-(4-chlorophenyl)-2-propen-1-yl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxy-', 'N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'N-[2-[[[3-(4-chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'BENZENESULFONAMIDE, N-(2-(((3-(4-CHLOROPHENYL)-2-PROPEN-1-YL)METHYLAMINO)METHYL)PHENYL)-N-(2-HYDROXYETHYL)-4-METHOXY-', '2-(N-(2-Hydroxyethyl)-N-(4-methoxybenzenesulfonyl))amino-N-(4-chlorocinnamyl)-N-methylbenzylamine', 'KN-93(free base)', 'BiomolKI_000041', 'BiomolKI2_000049', 'UNII-2TW744QBU1', 'BMK1-E5', 'Benzenesulfonamide, N-(2-(((3-(4-chlorophenyl)-2-propenyl)methylamino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxy-', 'GTPL6002', 'SCHEMBL1983199', 'CHEBI:91460', 'BCPP000193', 'HMS3229K12', 'HMS3648M10', 'EX-A2884', 'N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'BDBM50108799', 'FD5004', 'HSCI1_000371', 'MFCD00236424', 'MFCD03788201', 's6787', 'AKOS015994570', 'BCP9000817', 'CCG-100645', 'CS-1095', 'ES-0019', 'NCGC00162399-02', 'NCGC00162399-04', 'HY-15465', 'A886059', 'SR-01000946389', 'J-007263', 'KN-93 - CAS 139298-40-1', 'SR-01000946389-1', 'BRD-K93480852-001-03-0', '(2-[N -(2-hydroxyethyl)]-N -(4-methoxybenzenesulfonyl)]amino-N -(4-chlorocinnamyl)-N -methylbenzylamine)', '2-(N-(2-HYDROXYETHYL))-N-(4-METHOXYBENZENESULFONYL))AMINO-N-(4-CHLOROCINNAMYL)-N-METHYLBENZYLAMINE', 'N-(2-(((3-(4-CHLOROPHENYL)-2-PROPEN-1-YL)METHYLAMINO)METHYL)PHENYL)-N-(2-HYDROXYETHYL)-4-METHOXYBENZENESULFONAMIDE', 'N-(2-(((4-chlorocinnamyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', ""N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethane-1-sulfonamido"", 'N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide', 'N-[2-({[3-(4-Chloro-phenyl)-allyl]-methyl-amino}-methyl)-phenyl]-N-(2-hydroxy-ethyl)-4-methoxy-benzenesulfonamide', ""n-[2-[[[3-(4'-chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-n-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide phosphate salt"", 'N-[2-[[[3-(4-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulphonamide', 'N-[2-[[[3-(4-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulphonamide;KN-93', 'N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'N-[2-[N-(4-Chlorocinnamyl)-N-methylaminomethyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide phosphate salt', 'KN-93-H3PO4', 'kn-93', 'KN-93', '139298-40-1']"	500.153656	3.6209500000000014	positive	mcebio	pluskal_mce_1D1_C5_id
ZEZGJKSEBRELAS-PEDHHIEDSA-N	ZEZGJKSEBRELAS	CCCNC(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)CC	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC	CA-074	['CA-074', '134448-10-5', 'CA 074', 'CHEMBL490920', 'MFCD00797531', 'Cathepsin B Inhibitor III', 'N-[[(2S,3S)-3-[(Propylamino)carbonyl]-2-oxiranyl]carbonyl]-L-isoleucyl-L-proline', 'PrNH-tES-Ile-Pro-OH', 'epoxysuccinyl derivative CA074', 'SCHEMBL4323476', 'BDBM16509', 'CA074', 'EX-A6724', 'AKOS024458382', 'CS-7886', 'AC-37063', 'MS-26297', 'HY-103350', '(L-3-trans-(Propylcarbamyl)oxirane-2-carbonyl)-L-isoleucyl-L-proline', 'L-Proline,N-[[(2S,3S)-3-[(propylamino)carbonyl]-2-oxiranyl]carbonyl]-L-isoleucyl-', 'N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline', '(2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylic acid', 'CA-074', 'CA-074', '134448-10-5']	383.205636	-0.1134999999999968	both	mcebio	pluskal_mce_1D1_C5_id
MCPFEAJYKIXPQF-UHFFFAOYSA-N	MCPFEAJYKIXPQF	CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4	CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4	7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.	['7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.', 'Lobatoside-H', 'HY-N0890', 'BBL033878', 'STL372988', 'AKOS025248009', 'CS-3733', 'VS-12324', '7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione', '7,8,18,28,29,35,55,56,58-NONAHYDROXY-30,54-BIS(HYDROXYMETHYL)-13,18,37,41,48,48,53,54-OCTAMETHYL-57-[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]-3,5,10,12,15,21,24,26,31,33-DECAOXADECACYCLO[39.9.3.2(1)(1),(1)?.2(2)(2),(2)?.1(3)?,(3)?.0(1),??.0?,?.0(2)?,(3)(2).0(3)?,?(2).0??,?(3)]OCTAPENTACONT-44-ENE-2,16,20-TRIONE', 'Tubeimoside I', '102040-03-9', 'Tubeimoside-1; Lobatoside-H', '7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.', 'Tubeimoside I', '102040-03-9']	1318.619377	-2.676399999999989	positive	mcebio	pluskal_mce_1D1_C5_id
BIXYYZIIJIXVFW-UUOKFMHZSA-N	BIXYYZIIJIXVFW	Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(Cl)n1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(Cl)n1	2-Chloroadenosine	['2-Chloroadenosine', '146-77-0', '6-Amino-2-chloropurine riboside', 'ADENOSINE, 2-CHLORO-', '5-Chloroformycin A', '2-Chloro Adenosine', '2-Chloroadenosinehemihydrate', 'CADO', 'C10H12ClN5O4', '(2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '103090-47-7', 'Cl-Ado', '2-CADO', 'MLS000028365', '7W7ZUG45G8', 'CHEMBL285819', 'MFCD00005734', '(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'SMR000058612', '(2R,3R,4S,5R)-2-(6-amino-2-chloro-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '2 Chloroadenosine', '2Cl-Ado', '81012-94-4', 'EINECS 205-678-3', 'NSC 36896', 'BRN 0043957', 'UNII-7W7ZUG45G8', 'NSC-36896', '2-Chloroado', '2-CI Adenosine', '2-chloro-adenosine', '2-chloro[3h]adenosine', 'Opera_ID_460', '2-Chloroadenosine (CADO)', 'REGID_for_CID_8974', 'GTPL372', '4-26-00-03725 (Beilstein Handbook Reference)', 'MLS001424176', 'MLS002153284', 'SCHEMBL104094', '2-(6-Amino-2-chloro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', 'AMY2581', 'CHEBI:125640', 'DTXSID301017134', 'HMS2051B22', 'HMS2235K11', 'BDBM50009525', 'HB2844', 'PDSP1_000569', 'PDSP1_000999', 'PDSP1_001209', 'PDSP2_000567', 'PDSP2_000983', 'PDSP2_001193', 'AKOS015896917', 'AKOS015995296', 'AM83941', 'CCG-101063', 'CS-W008344', 'HY-W008344', 'NC00313', 'NCGC00021540-03', 'NCGC00021540-04', 'NCGC00021540-05', 'NCGC00021540-06', 'NCGC00021540-11', 'AS-12085', 'PD003180', '2-Chloro-9-(beta-D-ribofuranosyl)adenine', 'EN300-181910', 'Q27071883', 'Z1741982920', '(2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3R,4S,5R)-2-(6-Amino-2-chloro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', '2-[6-Amino-2-(2-cyclopentyl-ethylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol', 'Adenosine, 2-chloro-; 2-Chloroadenosine; 2-Chloro-D-adenosine; Antibiotic AT 265B; CADO; NSC 36896', 'MFCD00149351', 'DB-005234', '2-Chloroadenosine', '2-Chloroadenosine', '146-77-0']	301.057782	-2.13563	both	mcebio	pluskal_mce_1D1_C6_id
SHZKQBHERIJWAO-AATRIKPKSA-N	SHZKQBHERIJWAO	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1	ozagrel	['ozagrel', '82571-53-7', 'Ozagrel [INN]', 'OKY-046', '(E)-3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)ACRYLIC ACID', 'Ozagrel free acid', 'KCT-0809', 'Domenan', '(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'CHEMBL11662', '(E)-p-(Imidazol-1-ylmethyl)cinnamic acid', 'L256JB984D', '82571-53-7 (free base)', 'Ozagrel (INN)', 'Ozagrelum [Latin]', 'pulmoza', 'Ozagrelum', '2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)-', 'UNII-L256JB984D', 'MFCD00868231', 'Cataclot (TN)', 'Ozagrel,(S)', 'Ozagrel, OKY-046', 'OZAGREL [MI]', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, (E)-', '3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid', 'OZAGREL [MART.]', 'Prestwick2_000979', 'Prestwick3_000979', 'OZAGREL [WHO-DD]', 'SCHEMBL4210', 'BSPBio_001017', 'BPBio1_001119', 'GTPL9866', 'OKY046', 'DTXSID6048547', 'CHEBI:92359', 'CHEBI:134938', 'SHZKQBHERIJWAO-AATRIKPKSA-N', 'HMS2089O14', 'HMS3649M21', 'HMS3884N21', '3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2E-PROPENOIC ACID', 'BCP12147', 'EX-A5744', 'HY-B0428', 'BDBM50017896', 's2496', 'AKOS015889403', 'AC-2080', 'CCG-266782', 'DB12017', 'NCGC00025195-02', 'AS-71327', 'LS-14195', 'SBI-0207081.P001', 'AB00514722', 'NS00068113', 'SW197369-5', '3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'D08327', '(E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)', 'AB00514722-10', 'AB00514722-12', 'AB00514722-13', 'AB00514722_14', 'AB00514722_15', '(E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'Q-100843', 'Q7116436', 'SR-01000597793-8', '3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'BRD-K19525698-003-01-1', 'BRD-K53061490-003-03-0', '(2E)-3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]ACRYLIC ACID', '(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid', '(E)-3-[P-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2-PROPENOIC ACID', '4-(1H-Imidazole-1-ylmethyl)benzenepropenoic acid', '(E)-3-[4-(1H-Imidiazol-1-ylmethyl)phenyl]-2-propenic acid', '189224-26-8', 'Ozagrel (sodium)', 'Ozagrel sodium', '130952-46-4', 'Cataclot', 'Xanbon', 'Sodium ozagrel', 'Athrombone', 'Kadenin', 'Ozagrel sodium [JAN]', 'Sodium 3-(4-((1H-imidazol-1-yl)methyl)phenyl)acrylate', 'Ozagrel sodium salt [MI]', 'Sodium (E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)acrylate', 'Ozagrel sodium [WHO-DD]', 'KW-01', '4X5577N3ET', '189224-26-8 (sodium)', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, sodium salt, (2E)-', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, sodium salt, (E)-', '2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, sodium salt (1:1)', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, sodium salt (1:1), (2E)-', 'sodium;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate', 'OKY-046 sodium', 'UNII-4X5577N3ET', 'XanbonS', 'Ozapen (TN)', 'Ozagrel sodium (JP17)', 'SCHEMBL3093220', 'Ozagrel sodium [JAN:WHO-DD]', 'sodium,3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate', 'HY-B0428A', 'AMY3367', 'DTXSID50172327', 'HMS3887A15', 'BCP12393', 'EX-A5745', 'AKOS015895382', 'AKOS015967214', 'AKOS025149474', 'CCG-266963', 'CS-3808', 'AC-15516', 'AS-12150', 'D01684', 'F85114', 'A912378', 'OKY-046 sodium;OKY 046 sodium;OKY046 sodium', 'Q27260625', 'Sodium(E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)acrylate', 'sodium 3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoate', 'OKY-046 (sodium)', 'ozagrel', 'Ozagrel (sodium)', '189224-26-8']	228.089878	1.91978	positive	mcebio	pluskal_mce_1D1_C6_id
KEYWXKLGZZGHMT-UHFFFAOYSA-N	KEYWXKLGZZGHMT	O=S(=O)(O)c1ccc(N=Nc2c3ccc(S(=O)(=O)O)cc3ccc2O)cc1	O=S(=O)(O)c1ccc(N=Nc2c3ccc(S(=O)(=O)O)cc3ccc2O)cc1	5859-11-0	['5859-11-0', 'C.i. food Yellow 3 (free acid)', 'food yellow 3 free acid', 'G2B7JWK1GG', '6-Hydroxy-5-((4-sulphophenyl)azo)naphthalene-2-sulphonic acid', 'FD and C Yellow No. 6', 'Food Yellow No. 5', 'UNII-G2B7JWK1GG', 'EINECS 227-504-5', 'C.I. FOOD YELLOW 3 FREE ACID', 'SCHEMBL112146', 'C.I. Food Yellow 3, 8CI', 'SCHEMBL5344213', 'SCHEMBL5344218', 'CHEMBL1616984', 'DTXSID5044287', 'C.I. Food Yellow 3, free acid', 'NS00006685', 'NS00132705', '1-(p-Sulfophenylazo)-2-naphthol-6-sulfonic acid', 'Q27278647', '6-hydroxy-5-(4-sulfophenylazo)-2-naphthalenesulfonic acid', '6-hydroxy-5-[(4-sulfophenyl) azo]-2-naphthalenesulfonic acid', '6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid', '6-hydroxy-5-[(E)-(4-sulfophenyl)azo]naphthalene-2-sulfonic acid', '2-NAPHTHALENESULFONIC ACID, 6-HYDROXY-5-)(4-SULFOPHENYL)AZO)-', '1-(4-Sulfophenylazo)-2-hydroxynaphthalene-6-sulfonic acid', '2783-94-0', 'Sunset Yellow FCF', 'Sunset yellow', 'C.I. Food Yellow 3', 'Food yellow 3', 'Orange Yellow S', 'FD&C Yellow 6', 'Direct Yellow 11', '1325-37-7', 'FD & C Yellow No. 6', 'FD&C Yellow No. 6', 'C.I. Direct Yellow 11', 'FD&C yellow no.6', 'Gelborange-S', 'Food Yellow No.5', 'Food Yellow 3:1', 'C.I. 15985', 'Sunset Yellow Lake', 'CI 15985', 'E110', 'Sunset Yellow (E110)', 'H77VEI93A8', 'DTXSID6021456', 'CHEBI:82538', 'Cilefa Orange S', '2-Naphthalenesulfonic acid, 6-hydroxy-5-((p-sulfophenyl)azo)-, disodium salt', '2-Naphthalenesulfonic acid, 6-hydroxy-5-[(4-sulfophenyl)azo]-, disodium salt', 'SUN Yellow', 'MFCD00036437', 'Twilight Yellow', 'Food Yellow 3;Orange Yellow S;CI 15985', 'Yellow sun', 'Para Orange', 'Yellow Orange S', 'Yellow S', '2-Naphthalenesulfonic acid, 6-hydroxy-5-((4-sulfophenyl)azo)-, disodium salt', 'Acid Yellow TRA', 'Orange PAL', 'Sun Yellow G', 'Sunset Yellow FU', 'Dye Sunset Yellow', 'Alabaster No. 3', 'Orange II R', 'SUN Yellow FCF', 'Orange Yellow S.fq', 'Yellow SY for food', 'Eurocert Orange FCF', 'Sun Orange A Geigy', 'SUN Yellow A-CE', 'Sunlight Yellow FCF', 'Solar radiation color', 'Yellow No. 6', 'Acid Food Yellow 3', 'D and C Yellow 6', 'Dolkwal Sunset Yellow', 'Eniacid Sunset Yellow', 'SUN Yellow A-FDC', 'STILBENE YELLOW', 'FD and C Yellow 6', 'Orange Yellow S. AF', 'Orange Yellow S. FQ', 'Sunset Yellow FCF 6', '1351 Yellow', '1899 Yellow', 'DTXCID101131536', 'Gelborange-S [German]', 'HD Sunset Yellow FCF', 'Usacert Yellow No. 6', 'Edicol Supra Yellow FC', 'Sunset Yellow FU Supra', 'Atul Sunset Yellow FCF', 'SUNSET YELLOW 6', 'Vitasyn Orange', 'FD and C No. 6', 'L. Orange Z2010', 'Maple Sunset Yellow FCF', 'Sunset Yellow FCF Supra', 'Curcumine S', 'A.F. Yellow No. 5', 'Dye FDC Yellow No. 6', 'SUN Yellow Extra Pure A', 'Direct Yellow A', 'Direct Yellow F', 'Direct Yellow K', 'Direct Yellow T', 'disodium 6-hydroxy-5-[(Z)-(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate', 'disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate', 'Zomine Yellow R', 'Carta Yellow G', 'Hexacol Sunset Yellow FCF', 'Paper Yellow RF', 'Aizen Food Yellow No. 5', 'Azomine Yellow R', 'Diazine Yellow R', 'Erie Yellow A', 'Erie Yellow F', 'Erie Yellow FP', 'Erie Yellow R', 'Erie Yellow SR', 'Canacert Sunset Yellow FCF', 'Certicol Sunset Yellow CFS', 'Yellow EMBL', 'Direct Yellow MR', 'Direct Yellow TG', 'Benzanil Yellow R', 'Diphenyl Yellow G', 'Hispamin Yellow F', 'Erie Yellow 2RF', 'Fenamin Yellow TP', 'Fixanol Yellow GS', 'Iredale Yellow RD', 'Standacol Sunset Yellow FCF', 'Wogenal Yellow CG', 'Cresotine Yellow A', 'HD Sunset Yellow FCF Supra', 'Trisulfon Yellow G', 'Airedale Yellow RD', 'CCRIS 170', 'Stilbene Yellow TK', 'Stilbene Yellow TR', 'Vondacel Yellow RN', 'CAS-2783-94-0', 'E 110 (dye)', 'Paramine Yellow 2R', 'Usacert FD&C Yellow No. 6', 'Zlut potravinarska 3 [Czech]', 'Trisulfon Yellow GF', 'Tetrodirect Yellow A', 'Calcomine Yellow 2G', 'Zlut potravinarska 3', 'Azine Fast Yellow A', 'Benzo Fast Yellow A', 'KCA Foodcol Sunset Yellow FCF', 'Yellow Orange S Specially Pure', 'CI Yellow 11', 'Diazol Fast Yellow A', 'Direct Fast Yellow A', 'Nippon Fast Yellow A', 'Hexacol Sunset Yellow FCF Supra', 'Direct Stilbene Yellow', 'Direct Yellow Stilbene', 'HSDB 4136', 'Manil Fast Yellow AN', 'Diamine Fast Yellow A', 'Yellow Orange Specially Pure 85', 'Amanil Fast Yellow AN', 'Direct Fast Yellow AC', 'Bencidal Fast Yellow X', 'Carta Yellow G 180', 'NCI-C53907', 'Pheno Fast Yellow 95', 'SUN Yellow Extra Conc. A Export', 'Chrome Leather Yellow A', 'E 110', 'Chrome Eather Yellow TG', 'Diphenyl Fast Yellow FA', 'Paramine Fast Yellow GR', 'Chlorazol Paper Yellow R', 'EINECS 220-491-7', 'C.I. Food Yellow 3, disodium salt', 'C.I. Acid Yellow 62', 'Atlantic Stilbene Yellow GA', 'UNII-H77VEI93A8', 'Kansai Direct Fast Yellow A', 'Nankai Direct Fast Yellow A', 'Peeramine Stilbene Yellow GA', 'Sunyellow', 'Chrome Leather Fast Yellow A', 'Naphthalene Leather Yellow GL', 'CCRIS 4808', 'C.I. 40000', 'HSDB 5525', 'disodium;6-hydroxy-5-[(E)-(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate', 'Jaune orange FCF', 'NCI-C60888', 'Yellow 6', 'Amarillo ocaso FCF', 'EINECS 215-393-6', 'CRELBORANGE S', '1-p-Sulfophenylazo-2-naphthol-6-sulfonic acid, disodium salt', 'CI 40000', '1-p-Sulphophenylazo-2-naphthol-6-sulphonic acid, disodium salt', '1-p-Sulfophenylazo-2-hydroxynaphthalene-6-sulfonate, disodium salt', 'Disodium 6-hydroxy-5-((4-sulfophenyl)azo)-2-naphthalenesulfonate', 'Disodium salt of 1-p-sulphophenylazo-2-naphthol-6-sulphonic acid', 'FD&C Yellow #6 Lake', 'CI-FOOD YELLOW 3', 'YELLOW 6 [INCI]', '2-Naphthalenesulfonic acid, 6-hydroxy-5-((4-sulfophenyl)azo)-, disodiumsalt', '6-Hydroxy-5-((4-sulfophenyl)azo)-2-naphthalenesulfonic acid, disodium salt', '6-Hydroxy-5-((4-sulphophenyl)azo)-2-naphthalenesulphonic acid, disodium salt', '6-Hydroxy-5-((p-sulfophenyl)azo)-2-naphthalenesulfonic acid, disodium salt', '6-Hydroxy-5-((p-sulphophenyl)azo)-2-naphthalenesulphonic acid, disodium salt', 'EC 220-491-7', 'FDC YELLOW NO. 6', 'KI5 [INCI]', 'SUNSET YELLOW [FCC]', 'SUNSET YELLOW [INCI]', 'SCHEMBL142458', 'SCHEMBL340828', 'INS NO.110', 'SUNSET YELLOW FCF [MI]', 'CHEMBL1371409', 'SCHEMBL13276157', 'INS-110', 'SUNSET YELLOW FCF [IARC]', 'CI 15985 [INCI]', 'F D & C YELLOW NO. 6', 'SUNSET YELLOW FCF [MART.]', 'AMY22424', 'COLOUR INDEX NO. 15985', 'FD&C YELLOW NO. 6 [II]', 'FD&C YELLOW NO. 6 [FCC]', 'Tox21_201897', 'Tox21_300407', 'Disodium 6-hydroxy-5-((4-sulphonatophenyl)azo)naphthalene-2-sulphonate', 'C.I. FOOD YELLOW 3 [HSDB]', 'Sunset Yellow FCF, Cl 15985:1', '6-Hydroxy-5-((p-sulfophenyl)azo)-2-naphthalenesulfonic acid disodium salt', 'AKOS037643322', 'F D & C YELLOW #6 [VANDF]', 'disodium 6-hydroxy-5-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2-sulfonate', 'NCGC00164189-01', 'NCGC00254299-01', 'NCGC00259446-01', 'AS-13885', 'CI-15985', 'F D & C YELLOW #6 LAKE [VANDF]', 'E-110', 'F0145', 'CI-(1975)-NO.15985', 'C19531', 'D92234', 'EN300-383225', 'CI (1975) NO. 15985', 'F D & C YELLOW #6 ALUMINUM LAKE [VANDF]', 'Q410095', 'W-107091', 'Sunset Yellow (E110) 100 microg/mL in Acetonitrile:Water', 'Sodium 6-hydroxy-5-((4-sulfonatophenyl)diazenyl)naphthalene-2-sulfonate', '2-NAPHTHALENESULFONIC ACID, 6-HYDROXY-5-((E)-(4-SULFOPHENYL)AZO)-, DISODIUM SALT', '2-Naphthalenesulfonic acid, 6-hydroxy-5-(2-(4-sulfophenyl)diazenyl)-, sodium salt (1:2)', 'DISODIUM SALT OF 6-HYDROXY-5-((4-SULFOPHENYL)AZO)-2-NAPHTHALENESULFONIC ACID', 'sodium (E)-6-hydroxy-5-((4-sulfonatophenyl)diazenyl)naphthalene-2-sulfonate', '1-[2-[4-(Sodiosulfo)phenyl]hydrazono]-2-oxo-1,2-dihydronaphthalene-6-sulfonic acid sodium salt', '1313437-35-2', 'Orange Yellow S; Food Yellow 3; CI 15985', '5859-11-0', 'Sunset Yellow FCF', '2783-94-0']	408.008593	1.5861299999999998	negative	mcebio	pluskal_mce_1D1_C6_id
BURJAQFYNVMZDV-FIRIVFDPSA-N	BURJAQFYNVMZDV	COc1c(O)cc2c(c1)CCN(C)C2Cc1cc(Oc2ccc(CC3c4cc(OC)c(OC)cc4CCN3C)cc2)c(O)cc1	COc1c(O)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2ccc(C[C@@H]3c4cc(OC)c(OC)cc4CCN3C)cc2)c(O)cc1	Daurisoline	['Daurisoline', '70553-76-3', '(R,R)-Daurisoline', '(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol', 'CHEMBL2216904', 'O(sup 7)-Demethyldauricine', 'Daruisoline', 'D 610', 'SCHEMBL24212114', 'DTXSID40220841', 'CHEBI:184038', 'HY-N0221', 'BDBM50403104', 'MFCD00221740', 's9150', 'AKOS015897168', 'CCG-270233', 'CS-8095', 'NCGC00482986-03', '(R-(R*,R*))-1,2,3,4-Tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinol', '7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-', 'AC-34009', 'AS-77876', 'Q-100785', 'Daurisoline', 'Daurisoline', '70553-76-3']	610.304287	2.894170000000001	positive	mcebio	pluskal_mce_1D1_C6_id
KUBCEEMXQZUPDQ-UHFFFAOYSA-N	KUBCEEMXQZUPDQ	CN(C)CCc1ccc(O)cc1	CN(C)CCc1ccc(O)cc1	Hordenine	['Hordenine', '539-15-1', '4-[2-(Dimethylamino)ethyl]phenol', '4-(2-(Dimethylamino)ethyl)phenol', 'Anhaline', 'N,N-Dimethyltyramine', 'Peyocactine', '4-(2-Dimethylaminoethyl)phenol', 'Hordenin', 'Cactine', 'Anhalin', 'Eremursine', 'Ordenina', 'p-Hydroxy-N,N-dimethylphenethylamine', 'Phenol, 4-[2-(dimethylamino)ethyl]-', 'Eremursin', 'Ordenine', 'p-(2-Dimethylaminoethyl)phenol', 'N,N-Dimethyl-p-hydroxyphenethylamine', 'Ordenina;Peyocactine', 'Hordenine (sulfate)', 'CHEBI:5764', 'DTXSID2046096', 'UNII-K3489CA082', 'EINECS 208-710-4', 'K3489CA082', '3595-05-9', 'N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine', 'DTXCID0026096', 'p-[2-(Dimethylamino)ethyl]phenol', 'MFCD00051462', 'Phenol, p-[2-(dimethylamino)ethyl]-', 'NCGC00160162-02', 'P-(2-(DIMETHYLAMINO)ETHYL)PHENOL', 'N,N-Dimethyl-4-hydroxy-beta-phenethylamine', 'Ordenina (sulfate); Peyocactine (sulfate)', '2-(4-Hydroxyphenyl)-N,N-dimethylethylamine', 'N,N-Dimethyl-4-hydroxy-.beta.-phenethylamine', 'PHENOL, P-(2-(DIMETHYLAMINO)ETHYL)-', 'CAS-539-15-1', 'Hordetin', 'N-dimethyl-4-hydroxyphenylethylamine', 'HORDENINE [MI]', 'HORDENINE [INCI]', 'HORDENINE [WHO-DD]', 'SCHEMBL36798', 'Hordenine, analytical standard', 'CHEMBL505789', '4-(2-dimethylaminoethyl)-phenol', 'HMS3656M13', 'AMY39490', 'BCP22859', 'Hordenine, >=97.0% (HPLC)', 'HY-N0113', 'Tox21_111748', '4-Hydroxy-N,N-dimethylphenethylamine', 's2385', '4-[2-(Dimethylamino)ethyl]phenol #', 'AKOS000277358', 'N,N-dimethyl-4-hydroxyphenylethylamine', 'Tox21_111748_1', 'BCP9000255', 'CCG-266321', 'GS-0924', 'NCGC00160162-01', 'NCGC00160162-03', 'NCGC00160162-04', 'AC-11302', 'AC-34131', 'CS-0007797', 'FT-0603459', 'FT-0627091', 'FT-0653994', 'FT-0695035', 'H1351', 'NS00006025', 'SW219673-1', 'C06199', 'EN300-7358623', 'A829829', 'Q119915', 'SR-05000002241', 'Q-100610', 'SR-05000002241-2', 'BRD-K93631643-065-01-1', 'Hordenine sulfate', '1346598-66-0', 'STL565154', 'DB-052423', 'Ordenina; Peyocactine', 'Hordenine', 'Hordenine', '539-15-1']	165.115364	0.97918	positive	mcebio	pluskal_mce_1D1_C6_id
NWBWCXBPKTTZNQ-BAERZWJTSA-N	NWBWCXBPKTTZNQ	CCN1CC2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC	CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC	lappaconitine	['lappaconitine', '32854-75-4', '(+)-Lappaconitine', '[(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-Ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate', 'C08694', 'SCHEMBL408157', 'CHEBI:6378', 'DTXSID90954503', 'AKOS026750621', 'NS00094349', 'Q27107182', 'N-(2-{[(20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl)oxy]carbonyl}phenyl)ethanimidic acid', 'Lappaconitine hydrobromide', '97792-45-5', 'Allapinin', 'Lappaconite Hydrobromide', 'Allapinine', 'Lappaconite HBr', '[(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate;hydrobromide', 's2387', 'AKOS022168194', 'CCG-270343', 'AC-34579', 'Lappaconitine hydrobromide, >=96%, solid', 'Q-100910', 'Q16374496', 'HY-N0383', 'CS-3588', 'Lappaconitine (hydrobromide)', 'HY-N0118', 'CS-3590', 'L0272', 'lappaconitine', 'Lappaconitine (hydrobromide)', '97792-45-5']	584.309766	1.786280000000001	positive	mcebio	pluskal_mce_1D1_C6_id
GCIKSSRWRFVXBI-UHFFFAOYSA-N	GCIKSSRWRFVXBI	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1	Tozasertib	['Tozasertib', '639089-54-6', 'VX-680', 'MK-0457', 'VX 680', 'MK 0457', 'VX680', 'VX-680 (MK-0457,Tozasertib)', 'Tozasertib (VX-680)', 'Tozasertib (USAN)', 'Tozasertib [USAN]', 'N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide', 'VX-68', 'MK-045', 'L-001281814', 'CHEMBL572878', 'Cyclopropanecarboxamide, N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]-', 'N-(4-((4-((5-methyl-1H-pyrazol-3-yl)amino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl)thio)phenyl)cyclopropanecarboxamide', 'N-(4-(4-(3-methyl-1H-pyrazol-5-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylthio)phenyl)cyclopropanecarboxamide', 'N-[4-({4-[(3-methyl-1H-pyrazol-5-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide', 'N-[4-[[4-(4-Methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide', 'VX6', '234335M86K', 'Cyclopropanecarboxylic Acid {4-[4-(4-Methyl-Piperazin-1-Yl)-6-(5-Methyl-2h-Pyrazol-3-Ylamino)-Pyrimidin-2-Ylsulfanyl]-Phenyl}-Amide', '(N-[4({4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5 -yl)amino]pyrimidin-2-yl}thio)phenyl]cyclopropanecarboxamide)', 'Cyclopropanecarboxamide, N-(4-((4-(4-methyl-1-piperazinyl)-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyrimidinyl)thio)phenyl)-', 'N-(4-((4-(4-Methylpiperazin-1-yl)-6-((5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-2-yl)sulfanyl)phenyl)cyclopropanecarboxamide', 'C23H28N8OS', 'Tozasertib [USAN:INN]', 'UNII-234335M86K', 'N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide', 'VE 465', 'VX-680 (MK-0457, Tozasertib)', 'Kinome_3803', '2f4j', 'TOZASERTIB [INN]', '-ylsulfanyl]-phenyl}-amide', 'Tozasertib (MK-0457)', 'TOZASERTIB [WHO-DD]', 'Cyclopropanecarboxamide,N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]-', 'Cyclopropanecarboxylic acid N-(4-((4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl)sulfanyl)phenyl)amide', 'MLS001065920', 'SCHEMBL614528', 'GTPL5718', 'BDBM13534', 'CHEBI:91336', 'DTXSID10213609', 'BCPP000017', 'HMS2043N07', 'HMS2198F22', 'HMS3244O19', 'HMS3244O20', 'HMS3244P19', 'HMS3265C21', 'HMS3265C22', 'HMS3265D21', 'HMS3265D22', 'HMS3654I11', 'HMS3750O19', 'BCP01859', 'EX-A2179', 'BDBM50004205', 'MFCD13185152', 'NSC745967', 'NSC800955', 's1048', 'VX-680; Tozasertib; MK-0457', 'AKOS015902930', 'CCG-264793', 'CS-0007', 'NSC-745967', 'NSC-800955', 'SB19302', 'Tozasertib (VX-680, MK-0457)', 'VX-680 (Tozasertib, MK-0457)', 'NCGC00168110-01', 'NCGC00168110-02', 'NCGC00168110-05', 'AM808097', 'AS-18632', 'Cyclopropane carboxylic acid{4-[4-(4-methyl-piperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)-pyrimidin-2-ylsulphanyl]-phenyl}-amide', 'HY-10161', 'SMR000486395', 'VX-680, MK-0457, TOZASERTIB', 'FT-0652724', 'NS00116357', 'PA-5494449', 'SW212828-2', 'A19417', 'D08279', 'EN300-6743235', 'J-523024', 'Q6605919', 'BRD-K59369769-001-02-1', 'BRD-K59369769-001-09-6', 'BRD-K59369769-001-12-0', 'BRD-K59369769-001-14-6', 'BRD-K87947369-001-01-6', 'cyclopropane carboxylic acid {4-[4-(4-methyl-piperazin-1-yl)-6-(5-methyl-2h-pyrazol-3-ylamino)-pyrimidin-2-ylsulphanyl]-phenyl}-amide', 'cyclopropane carboxylic acid {4-[4-(4-methyl-piperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)-pyrimidin-2ylsulphanyl]-phenyl}-amide', 'cyclopropane carboxylic acid(4-(4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-ylsulfanyl)phenyl)amide', 'Cyclopropanecarboxylic acid {4-[4-(4-methyl-piperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)-pyrimidin-2', 'N-[4-({4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide', 'N-[4-[[4-(4-methylpiperazino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thio]phenyl]cyclopropanecarboxamide', '936915-58-1', 'ACT03970', 'Tozasertib(MK-0457,VX-680)', 'VX-680 - MK0457 - Tozasertib', 'EC-000.2365', 'VX 680; MK-0457', 'Tozasertib', 'Tozasertib', '639089-54-6']	464.210679	1.7100499999999992	both	mcebio	pluskal_mce_1D1_C6_id
OAZWDJGLIYNYMU-UHFFFAOYSA-N	OAZWDJGLIYNYMU	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	Leucocrystal Violet	"['Leucocrystal Violet', '603-48-5', 'Leuco Crystal Violet', 'Leucogentian violet', 'Leucomethyl green', ""4,4',4''-Methylidynetris(N,N-dimethylaniline)"", 'C.I. Basic Violet 3, leuco', ""4,4',4''-methanetriyltris(N,N-dimethylaniline)"", 'Leuco Gentian Violet', 'Crystal Violet leucobase', 'MFCD00008314', 'Tris(p-dimethylaminophenyl)methane', ""Benzenamine, 4,4',4''-methylidynetris[N,N-dimethyl-"", 'Tris(4-dimethylaminophenyl)methane', 'NSC 7338', ""4,4',4''-Tris(dimethylamino)triphenylmethane"", ""4,4',4''-(Hexamethyltriamino)triphenylmethane"", 'Tris(4-(dimethylamino)phenyl)methane', '3LBR3LR8FS', ""4,4',4''-Tris(N,N-dimethylaminophenyl)methane"", '4-[bis[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline', 'NSC-7338', ""Aniline, 4,4',4''-methylidynetris[N,N-dimethyl-"", 'Tris[4-(dimethylamino)phenyl]methane', ""Benzenamine, 4,4',4''-methylidynetris(N,N-dimethyl-"", '4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline', ""N,N,N',N',N'',N''-Hexamethyl-4,4',4''-methylidynetrianiline"", ""Aniline, 4,4',4''-methylidynetris(N,N-dimethyl-"", 'Tris[4-dimethylaminophenyl]methane', 'LCV', 'EINECS 210-043-9', 'Leuco Cristal Violet', '3vw1', 'A-DMA', 'AI3-19978', 'UNII-3LBR3LR8FS', 'SCHEMBL61574', 'LEUCO BASIC VIOLET 3', 'CHEMBL81595', 'DTXSID3060530', 'CRYSTAL VIOLET LEUCO BASE', 'NSC7338', 'CHEBI:182175', 'CI BASIC VIOLET 3, LEUCO', '(4-{bis[4-(dimethylamino)phenyl]methyl}phenyl)dimethylamine', 'HY-D0233', 'Tris[p-(dimethylamino)phenyl]methane', 'AKOS015903459', 'CS-8215', 'AS-66577', 'PD065506', 'SY012880', ""4,4''-Tris(dimethylamino)triphenylmethane"", ""4,4''-(Hexamethyltriamino)triphenylmethane"", ""4,4''-Methylidynetris(N,N-dimethylaniline)"", ""4,4''-Tris(N,N-dimethylaminophenyl)methane"", 'FT-0627799', 'FT-0670766', 'M0344', 'NS00009166', '4,4,4-Methylidynetris-(N,N-dimethylaniline)', ""4,4',4'-Methylidynetris(N,N-dimethylaniline)"", ""Aniline,4',4''-methylidynetris[N,N-dimethyl-"", 'D91321', ""p,p',p''-Methylidynetris(N,N-dimethylaniline)"", 'A868995', ""Benzenamine,4',4''-methylidynetris[N,N-dimethyl-"", 'W-105258', ""P,P',P''-METHYLIDYNETRIS(N,N-DIMETHYL-ANILINE"", ""4,4',4''-METHYLIDYNETRIS(N,N-DIMETHYLBENZENAMINE)"", 'N-(4-(Bis[4-(dimethylamino)phenyl]methyl)phenyl)-N,N-dimethylamine #', 'CVI', 'STL416656', 'DB-053599', '4,4,4-Methanetriyltris(N,N-dimethylaniline)', 'Leucocrystal Violet', 'Leucocrystal violet', '603-48-5']"	373.251798	3.758840000000003	positive	mcebio	pluskal_mce_1D1_C6_id
GFWRVVCDTLRWPK-KPKJPENVSA-N	GFWRVVCDTLRWPK	CC(C)=CCOc1ccc(C=CC(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1	CC(C)=CCOc1ccc(/C=C/C(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1	sofalcone	"['sofalcone', '64506-49-6', 'Solon', 'SU-88', 'Sofalcona', 'Sofalconum', 'Sofalcone [INN:JAN]', '153175-87-2', 'Sofalcone [MI]', 'Sofalcone (JAN)', 'Sofalcone [INN]', 'Sofalcone [JAN]', 'Sofalcone [MART.]', 'Sofalcone [WHO-DD]', '(5-((3-Methyl-2-butenyl)oxy)-2-(p-((3-methyl-2-butenyl)oxy)cinnamoyl)phenoxy)acetic acid', '2B668TJX8E', 'Acetic acid, 2-(5-((3-methyl-2-buten-1-yl)oxy)-2-((2E)-3-(4-((3-methyl-2-buten-1-yl)oxy)phenyl)-1-oxo-2-propen-1-yl)phenoxy)-', 'NCGC00159481-02', 'Isoprenyl chalcone', '(E)-2-(5-((3-Methylbut-2-en-1-yl)oxy)-2-(3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acryloyl)phenoxy)acetic acid', '2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid', 'Sofalconum [Latin]', 'DTXCID103586', 'Sofalcona [Spanish]', '{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid', '2-(5-((3-Methylbut-2-en-1-yl)oxy)-2-(3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acryloyl)phenoxy)acetic acid', 'CAS-64506-49-6', 'Solon (TN)', 'DTXSID5023586', 'BRN 2191482', 'UNII-2B668TJX8E', 'Sofaclone', 'Tofalcone', 'Lavin', ""2'-Carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalcone"", 'SCHEMBL24786', ""2'-carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy) chalcone"", 'CHEMBL1441961', 'DTXSID50860797', 'CHEBI:135732', 'BCP12009', 'HY-B2184', 'Tox21_111705', 'MFCD00868207', 's5450', 'AKOS015895236', 'Tox21_111705_1', 'CCG-269238', 'CS-7893', 'DB05197', 'KS-1141', 'NCGC00159481-03', 'AC-22578', 'Acetic acid, (5((3-methyl-2-butenyl)oxy)-2-(3-(4-((3-methyl-2-butenyl)oxy)phenyl)-1-oxo-2-propenyl)phenoxy)-', 'NS00069357', 'D01956', 'D70405', 'A834791', 'Q15410187', '2-Carboxymethoxy-4,4-Bis(3-Methyl-2-Butenyloxy)Chalcone', ""2'-carboxymethoxy-4,4'-bis(3-methylbut-2-enyloxy)chalcone sofalcone"", '({5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenyl}oxy)acetic acid', '(E)-2-(5-(3-methylbut-2-enyloxy)-2-(3-(4-(3-methylbut-2-enyloxy)phenyl)acryloyl)phenoxy)acetic acid', '2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid;Sofalcone', '2-[5-[(3-methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-acetic acid', '2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-(3-{4-[(3-methylbut-2-en-1- yl)oxy]phenyl}prop-2-enoyl)phenoxy}acetic acid', '2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid', 'Acetic acid,[5-[(3-methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]-', 'sofalcone', 'Sofalcone', '64506-49-6']"	450.204239	4.239450000000003	both	mcebio	pluskal_mce_1D1_C6_id
KEOITPILCOILGM-LLJOFIFVSA-N	KEOITPILCOILGM	CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)CO)OCC(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	alpha-Hederin	['alpha-Hederin', 'Helixin', '27013-91-8', 'Kalopanaxsaponin A', 'Hederoside C', 'Tauroside E', 'Koronaroside A', 'Prosapogenin CP3b', 'Glycoside L-E1', 'Akeboside Stc', 'Pulsatilla saponin A', 'Sapindoside A', 'Nepalin 2', 'a-Hederin', '.alpha.-Hederin', 'Akebia saponin PD', 'Kizuta saponin K6', 'alpha-Hederine', '4H15F0GLV2', 'CHEBI:69370', '(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'Helixin (VAN)', 'alpha-Hederin hydrate', 'Hederin', 'alpha-Hederine [French]', '(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', 'EINECS 248-166-5', 'Rha-Ara-3beta-hederagenin', 'NSC 106553', 'BRN 0076156', 'UNII-4H15F0GLV2', 'NSC106553', 'Akebiasaponin PD', 'Kizutasaponin K6', 'NSC-106553', 'ALFA-HEDERINA', '4-17-00-02560 (Beilstein Handbook Reference)', '.ALPHA.-HEDERIN [MI]', 'CHEMBL447565', 'SCHEMBL3007691', 'ALFA-HEDERINA [WHO-DD]', 'DTXSID80909168', '(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'HY-N0255', 's3914', 'AKOS032961986', 'CCG-270437', 'CS-5690', '(4alpha)-3beta-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxyolean-12-en-28-oic acid', 'AC-33961', 'Olean-12-en-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, (3-beta,4-alpha)-', 'NS00050007', 'C08954', 'Q25105925', '3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl hederagenin', '(4.ALPHA.)-3.BETA.-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.ALPHA.- L-ARABINOPYRANOSYL)OXY)-23-HYDROXYOLEAN-12-EN-28-OIC ACID', '(4ALPHA)-3BETA-((2-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-ALPHA- L-ARABINOPYRANOSYL)OXY)-23-HYDROXYOLEAN-12-EN-28-OIC ACID', '(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylicacid', '(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10', '(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylicacid', '104748-88-1', '3beta-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid', 'OLEAN-12-EN-28-OIC ACID, 3-((2-O-(6-DEOXY-ALPHA-L- MANNOPYRANOSYL)-ALPHA-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, (3-BETA,4-ALPHA)-', 'Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-arabinopyranosyl]oxy]-23-hydroxy-, (3.beta., 4.alpha.)', 'MFCD26960932', 'α-Hederin', 'alpha-Hederin', 'alpha-Hederin', '27013-91-8']	750.455428	3.521100000000004	both	mcebio	pluskal_mce_1D1_C6_id
CMKFQVZJOWHHDV-NQZBTDCJSA-N	CMKFQVZJOWHHDV	CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13	CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13	Catharanthine	"['Catharanthine', '2468-21-5', '(+)-3,4-Didehydrocoronaridine', 'Catharanthin', 'Catharanthine Base', '(+)-Catharanthine', 'WT0YJV846J', 'CHEMBL2163793', 'Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2alpha,5beta,6alpha,18beta)-', 'Catharanthine, (+)-', 'UNII-WT0YJV846J', 'EINECS 219-586-6', 'CATHARANTHINE [MI]', 'CHEBI:3469', 'DTXSID80947621', '(+)-3, 4-Didehydrocoronaridine', 'Catharanthine, >=95% (HPLC)', 'CMKFQVZJOWHHDV-NQZBTDCJSA-N', 'HMS2095F15', 'HMS3652A13', 'HMS3712F15', 'HMS3885K13', 'BDBM50396009', 'MFCD01753356', 'NSC823867', 's3202', 'AKOS024463388', 'Methyl (2alpha,5beta,6alpha)-3,4-didehydroibogamine-18beta-carboxylate', 'CCG-220187', 'NSC-823867', 'Methyl (2-alpha,5-beta,6-alpha,18-beta)-3,4-didehydroibogamine-18-carboxylate', 'AC-34053', '1ST168797', 'NS00018340', 'SW198653-2', 'AB01566866_01', 'Q-100319', ""(6R,6aR,9R,11R)-Methyl 7-ethyl-6,6a,9,10,12,13-hexahydro-5H-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6-carboxylate"", ""(6R,6aR,9R,11R)-Methyl7-ethyl-6,6a,9,10,12,13-hexahydro-5H-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6-carboxylate"", 'Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2-alpha,5-beta,6-alpha,18-beta)-', 'IBOGAMINE-18-CARBOXYLIC ACID, 3,4-DIDEHYDRO-, METHYL ESTER,(2.ALPHA.,5.BETA.,6.ALPHA.,18.BETA.)-', 'methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate', 'methyl (2alpha,18beta)-3,4-didehydroibogamine-18-carboxylate', '(1beta,4beta)-2,6-[Ethylene(1H-indole-3,2-diyl)]-7-ethyl-2-azabicyclo[2.2.2]octa-7-ene-6beta-carboxylic acid methyl ester', 'Catharanthine', 'Catharanthine', '2468-21-5']"	336.183778	2.637460000000001	positive	mcebio	pluskal_mce_1D1_C7_id
QGVLYPPODPLXMB-UBTYZVCOSA-N	QGVLYPPODPLXMB	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C	PHORBOL	['PHORBOL', '17673-25-5', 'CHEBI:8116', '4alpha-Phorbol', 'XUZ76S9127', '4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on', '(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one', '4,9,12-beta,13,20-Pentahydroxy-1,6-tigliadien-3-on', '4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one', '5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one,1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-', '(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-Tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1b,4,4a,7a,7b,8,9,9a-octahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-5(1aH)-one', '4-Phorbol', '4-.beta.-Phorbol', '4-beta-Phorbol', '5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9-beta,9a-alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-', 'CCRIS 694', 'UNII-XUZ76S9127', '4b-phorbol', 'HSDB 4328', 'NSC-154778', '(+)-phorbol', '4.b.-Phorbol', 'NSC 154778', 'tetrahydroxy-(hydroxymethyl)-tetramethyl-[?]one', 'PHORBOL [HSDB]', 'PHORBOL [MI]', 'SCHEMBL14937', 'CHEMBL124518', 'DTXSID2021155', 'QGVLYPPODPLXMB-UBTYZVCOSA-N', '26241-63-4', 'EX-A3092', 'HY-N2147', 'MFCD00065450', 'AKOS024418764', 'CCG-268216', 'CS-6052', 'LMPR0104330001', 'SMP2_000151', '1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-', '5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,6,8-tetramethyl-, (1aR-(1aalpha,1beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-', '5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9a alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-, (+)-', 'AC-33956', 'BS-16283', '1ST174301', 'NS00124665', 'P2732', 'S9389', 'C09155', 'A881502', 'SR-05000002211', 'J-011221', 'Q2705359', 'SR-05000002211-2', '4beta,9alpha,12beta,13alpha,20-Pentahydroxytiglia-1,6-dien-3-one', '5-[2-(DIETHYLAMINO)ETHYL]-3-PHENYL-1,2,4-OXADIAZOLECITRATESALT', '(1AR,1BS,4AR,7AS,7BS,8R,9R,9AS)-1,1A,1B,4,4A,7A,7B,8,9,9A-DECAHYDRO-4A,7B,9,9A-TETRAHYDROXY-3-(HYDROXYMETHYL)-1,1,6,8-TETRAMETHYL-5H-CYCLOPROPA(3,4)BENZ(1,2-E)AZULEN-5-ONE', '(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one', '5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-', '4β-Phorbol', 'PHORBOL', 'Phorbol', '17673-25-5']	364.188589	-0.0699000000000003	negative	mcebio	pluskal_mce_1D1_C7_id
KCQHQCDHFVGNMK-HWFGOELMSA-N	KCQHQCDHFVGNMK	COC(=O)C=C1OC(C)(OC)OC12CCC1C3CCC4=CC(=O)CCC4C3CCC12C	COC(=O)/C=C1/OC(C)(OC)O[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4[C@H]3CC[C@@]12C	YK11	"['YK11', '1370003-76-1', 'MS-27657', 'HY-107480', 'CS-0028600', ""methyl (2E)-2-[(8R,9S,13S,14S,17S)-2'-methoxy-2',13-dimethyl-3-oxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-1,3-dioxolane]-4'-ylidene]acetate"", 'YK11', 'YK11', '1370003-76-1']"	430.235539	4.290800000000004	missing	mcebio	pluskal_mce_1D1_C7_id
GHVNFZFCNZKVNT-UHFFFAOYSA-N	GHVNFZFCNZKVNT	CCCCCCCCCC(=O)O	CCCCCCCCCC(=O)O	Decanoic acid	['Decanoic acid', 'CAPRIC ACID', '334-48-5', 'n-Decanoic acid', 'n-Capric acid', 'Decoic acid', 'Decylic acid', 'Caprinic acid', 'n-Decylic acid', '1-Nonanecarboxylic acid', 'Caprynic acid', 'n-Decoic acid', 'Hexacid 1095', 'Econosan Acid Sanitizer', 'NSC 5025', 'Decanoic acid (natural)', 'FEMA No. 2364', 'C10:0', 'Dekansaeure', 'Emery 659', 'Kaprinsaeure', 'CCRIS 4610', 'HSDB 2751', 'EINECS 206-376-4', 'UNII-4G9EDB6V73', 'EPA Pesticide Chemical Code 128955', 'BRN 1754556', '4G9EDB6V73', 'DTXSID9021554', 'Prifac 296', 'CHEBI:30813', 'AI3-04453', 'Prifac 2906', 'NSC-5025', 'MFCD00004441', 'Lunac 10-95', 'Lunac 10-98', 'PRIFAC-2906', 'DTXCID201554', 'PALMAC-99-10', 'NSC5025', 'caprynate', 'decoate', 'decylate', '4-02-00-01041 (Beilstein Handbook Reference)', 'n-caprate', 'n-decoate', 'n-decylate', 'Lead caprate', 'NCGC00091320-02', '1-nonanecarboxylate', 'Decanoic acid anion', 'DKA', 'CH3-(CH2)8-COOH', 'CH3-[CH2]8-COOH', 'Versatic 10', 'CAS-334-48-5', 'caprinsaure', 'decansaure', 'Decansaeure', 'Docansaure', 'Decatoic acid', '1-decanoic acid', 'nonanecarboxylic acid', 'fatty acid 10:0', 'Prifrac 296', 'Prifrac 2906', 'Acid C10', 'Decanoic acid, 96%', 'Decansaeure (Altstoff)', 'Nonane-1-carboxylic acid', 'DECANsaure (ALTSTOFF)', 'bmse000370', 'CAPRIC ACID [INCI]', 'SCHEMBL2682', 'WLN: QV9', 'DECANOIC ACID [FCC]', 'Decanoic acid (Capric acid)', 'N-CAPRIC ACID [MI]', 'DECANOIC ACID [FHFI]', 'DECANOIC ACID [HSDB]', 'Decanoic acid, >=98.0%', 'MLS002415724', 'IS_D19-DECANOIC ACID', '(1(1)(3)C)Decanoic acid', 'CHEMBL107498', 'GTPL5532', '1-NONANE CARBOXYLIC ACID', 'N-CAPRIC ACID [WHO-DD]', 'Decanoic acid, lead (2+) salt', 'NAA 102', 'Decanoic acid, analytical standard', 'HMS2267B15', 'Decanoic acid, >=98.0% (GC)', 'Tox21_113533', 'Tox21_202209', 'Tox21_300366', 'LMFA01010010', 's6906', 'Decanoic acid, >=98%, FCC, FG', 'AKOS000119623', 'CS-W016025', 'DB03600', 'FA 10:0', 'HY-W015309', 'USEPA/OPP Pesticide Code: 128955', 'NCGC00091320-01', 'NCGC00091320-03', 'NCGC00091320-04', 'NCGC00091320-05', 'NCGC00254437-01', 'NCGC00259758-01', 'AS-14704', 'BP-27911', 'FA(10:0)', 'SMR001252255', 'SY061635', 'D0017', 'Decanoic acid, natural, >=98%, FCC, FG', 'FT-0665532', 'FT-0665533', 'NS00005224', 'EN300-19724', 'C-1095', 'C01571', 'D70225', 'A875289', 'CAPRIC ACID (CONSTITUENT OF SAW PALMETTO)', 'Q422613', 'W-202368', 'CAPRIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Z104474944', '98230577-0D20-4F70-B532-00AC60132CFE', 'InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12', '1-(S)- cis 9-Aminooctahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, t-butyl ester', 'Nat. Decanoic Acid', 'Decanoic acid-[13C]', 'STL445666', 'B1334-066368', 'Decanoic acid', 'Decanoic acid', '334-48-5']	172.14633	3.2117000000000013	missing	mcebio	pluskal_mce_1D1_C7_id
YVCVYCSAAZQOJI-BTINSWFASA-N	YVCVYCSAAZQOJI	COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O	COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	4'-Demethylpodophyllotoxin	"[""4'-Demethylpodophyllotoxin"", '40505-27-9', '4-Demethylpodophyllotoxin', ""(5R,5aR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", ""4'-O-demethylpodophyllotoxin"", 'CHEBI:1730', '(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one', 'MFCD01725607', '7N5E50463V', 'BRN 0099005', ""(5R,5aR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one"", '4-Demethyl-Podophyllotoxin', 'UNII-7N5E50463V', ""4'-Demethyl-Podophyllotoxin"", ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha,9-alpha))-"", 'CHEMBL28941', ""O(4')-demethylpodophyllotoxin"", 'SCHEMBL12278154', 'DTXSID201311785', 'HY-N2323', 's3908', 'AKOS015895546', 'CCG-268651', 'FD10224', 'AC-34637', 'AS-58706', 'PD088390', 'CS-0020771', 'J-515253', 'Q27105499', '(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one', ""5,8,8a,9,-Tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one"", ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-9-HYDROXY-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, (5R,5AR,8AR,9R)-"", ""4\\'-demethylpodophyllotoxin"", '(5R,5AR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3,4:6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one', ""4'-Demethylpodophyllotoxin"", ""4'-Demethylpodophyllotoxin"", '40505-27-9']"	400.115818	-0.3699799999999999	both	mcebio	pluskal_mce_1D1_C7_id
GUAFOGOEJLSQBT-UHFFFAOYSA-N	GUAFOGOEJLSQBT	COc1c(OC)cc2oc(=O)ccc2c1	COc1c(OC)cc2oc(=O)ccc2c1	Scoparone	['Scoparone', '120-08-1', '6,7-DIMETHOXYCOUMARIN', '6,7-Dimethylesculetin', 'Escoparone', 'Scoparon', 'Aesculetin dimethyl ether', '6,7-Dimethoxy-2H-chromen-2-one', 'Esculetin dimethyl ether', '6,7-Dimethoxy-2-benzopyrone', '6,7-dimethoxychromen-2-one', 'Scopoletin methyl ether', 'o-Methylscopoletin', '6,7-Dimethoxy-2H-1-benzopyran-2-one', 'o-Methylisoscopoletin', 'o,o-Dimethylesculetin', '2H-1-Benzopyran-2-one, 6,7-dimethoxy-', '6,7-Dimethoxybenzopyran-2-one', 'Dimethyl esculetin', 'Coumarin, 6,7-dimethoxy-', 'Esculetin 6,7-dimethyl ether', 'Benzopyran-2-one, 6,7-dimethoxy-', 'CHEBI:9055', 'H5841PDT4Y', 'MFCD00006871', '6,7-Dimethoxy-Coumarin', 'EINECS 204-369-0', 'BRN 0169572', 'UNII-H5841PDT4Y', 'Scoparin?', 'Dimethylaesculetin', 'Scoparone,(S)', '6,7-Dimethylcoumarine', 'SCOPARONE [MI]', 'SCOPARONE [INCI]', 'Maybridge4_003009', '5-18-03-00204 (Beilstein Handbook Reference)', 'SCHEMBL240777', '6,7-Dimethoxy-chromen-2-one', '6,7-Dimethoxycoumarin, 98%', 'CHEMBL325864', 'MEGxp0_001422', 'ACon1_002079', '6,7-Dimethoxy-Benzopyran-2-one', 'DTXSID10152640', 'GUAFOGOEJLSQBT-UHFFFAOYSA-N', 'HMS1529I17', 'BCP11533', 'HY-N0228', 'BDBM50361374', 'CCG-41207', 's3613', '6,7-Dimethoxy-2H-chromen-2-one #', 'AKOS000277541', '6,7-Dimethoxycoumarin pound>>Escoparone', 'AC-11197', 'AC-34006', 'BS-14810', '1ST164127', 'Benzopyran-2-one, 6,7-dimethoxy- (9CI)', 'AM20020282', 'CS-0008271', 'FT-0603321', 'NS00023901', '6,7-Dimethylesculetin, 6,7-Dimethoxycoumarin', 'C09311', 'Q-100099', 'SR-01000631300-1', 'BRD-K16835051-001-01-2', 'BRD-K16835051-001-02-0', 'Q15424761', 'STL193280', 'DB-041524', 'A14856', 'Scoparone', 'Scoparone', '120-08-1']	206.057909	1.35685	positive	mcebio	pluskal_mce_1D1_C7_id
MOVYITHKOHMLHC-UHFFFAOYSA-N	MOVYITHKOHMLHC	NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1	NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1	AP-III-a4	['AP-III-a4', '1177827-73-4', 'ENOblock', 'ENO block(AP-III-a4)', 'CHEMBL3335790', 'N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide', 'SCHEMBL14930852', 'C31H43FN8O3', 'EX-A364', 'BCP08997', 'BDBM50103566', 'MFCD28009373', 'AKOS027338717', 'YTC_000912', 'YTC_000980', 'NCGC00371157-01', 'AC-33016', 'BS-14692', 'HY-15858', 'Z3244826583', 'N-(2-(2-(2-Aminoethoxy)ethoxy)ethyl)-2-(4-((4-((cyclohexylmethyl)amino)-6-((4-fluorobenzyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)acetamide', 'N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-2-[4-({4-[(cyclohexylmethyl)amino]-6-{[(4-fluorophenyl)methyl]amino}-1,3,5-triazin-2-yl}amino)phenyl]acetamide', 'AP-III-a4 (hydrochloride)', 'AP-III-a4 hydrochloride', 'AP-III-a4(ENOblock) hydrochloride', '2070014-95-6', 'ENOblock hydrochloride', 'HY-15858A', 's7443', 'CCG-270290', 'CS-3145', 'MS-30858', 'F85036', 'AP-III-a4 hydrochloride (1177827-73-4 free base)', 'N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide;hydrochloride', 'AP-III-a4', 'AP-III-a4 (hydrochloride)', None]	594.344215	2.377340000000002	both	mcebio	pluskal_mce_1D1_C7_id
QURSGHQPKUXLAD-MOBXTKCLSA-N	QURSGHQPKUXLAD	CC1OC(Oc2c(Cl)cc([N+](=O)[O-])cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(Cl)cc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O	157843-41-9	['157843-41-9', 'CNP-AFU', '2-Chloro-4-nitrophenyl-alpha-L-fucopyranoside', '2-Chloro-4-nitrophenyl a-L-fucopyranoside', '(2S,3S,4R,5S,6S)-2-(2-chloro-4-nitrophenoxy)-6-methyloxane-3,4,5-triol', 'alpha-L-Galactopyranoside, 2-chloro-4-nitrophenyl 6-deoxy-', 'MFCD04972056', 'SCHEMBL4263599', 'DTXSID40463539', 'EX-A4782', 'AKOS015899699', 'AKOS040744200', 'AC-37021', 'AS-69565', 'HY-15911', '2-Chloro-4-nitrophenyl ?-D-Fucopyranoside', '2-Chloro-4-nitrophenyl alpha-D-fucopyranoside', '2-Chloro-4-nitrophenyl alpha -D-Fucopyranoside', '2-Chloro-4-nitrophenyl 6-deoxy-?-L-galactopyranoside', '(2S,3S,4R,5S,6S)-2-(2-chloro-4-nitrophenoxy)-6-methyltetrahydro-2H-pyran-3,4,5-triol', '2-chloro-4-nitrophenyl alpha-l-fucopyranoside', '2-Chloro-4-nitrophenyl α-L-fucopyranoside', '157843-41-9', 'CNP-AFU', '157843-41-9']	319.045879	-0.3885200000000001	negative	mcebio	pluskal_mce_1D1_C7_id
GPMQVMCLRRPIIE-UHFFFAOYSA-N	GPMQVMCLRRPIIE	Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1	Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1	QM385	['QM385', '2093421-02-2', 'CHEMBL4563700', 'SCHEMBL18702212', 'GPMQVMCLRRPIIE-UHFFFAOYSA-N', 'AKOS040735954', 'MS-27040', 'CID 137049058', 'HY-114388', 'CS-0084924', '2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one', 'QM385', 'QM385', '2093421-02-2']	409.147407	1.2230699999999994	both	mcebio	pluskal_mce_1D1_C7_id
NZJKEVWTYMOYOR-UHFFFAOYSA-N	NZJKEVWTYMOYOR	COc1c(Cl)cc(Cl)c(-n2c(=S)[nH]c3ccccc3c2=O)c1	COc1c(Cl)cc(Cl)c(-n2c(=S)[nH]c3ccccc3c2=O)c1	Mdivi-1	['Mdivi-1', '338967-87-6', 'Mdivi 1', '3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone', 'Mitochondrial division inhibitor 1', '3-(2,4-dichloro-5-methoxyphenyl)-2-mercaptoquinazolin-4(3H)-one', '3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one', '3-(2,4-Dichloro-5-methoxyphenyl)-2,3-dihydro-2-thioxo-4(1H)-quinazolinone', '3-(2,4-dichloro-5-methoxyphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one', 'C15H10Cl2N2O2S', 'Mdivi', 'MLS000326208', 'HMS575G09', 'Mdivi1', 'Bionet1_002447', 'Oprea1_325089', 'SCHEMBL5025872', 'CHEMBL1449747', 'SCHEMBL17329297', 'DTXSID50396940', 'EX-A684', 'HMS2300O14', 'HMS3653M13', 'HMS3886J11', 'BCP08531', 'MFCD00974506', 's7162', 'AKOS005095924', 'AKOS026750256', '6L-585S', 'CCG-268061', 'Mdivi-1, >=98% (HPLC), powder', 'AC-33022', 'HY-15886', 'SMR000170329', 'FT-0700293', 'M3108', 'SW220178-1', 'EN300-7392997', 'J-019365', 'Z2235802146', 'Mitochondrial Division Inhibitor, mdivi-1 - CAS 338967-87-6', '3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one', '3-(2,4-dichloro-5-methoxyphenyl)-2,3-dihydro-2-thioxo-4 (1h)-quinazolinone', '3-(2,4-Dichloro-5-methoxyphenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone', '4(1H)-Quinazolinone, 3-(2,4-dichloro-5-methoxyphenyl)-2,3-dihydro-2-thioxo-', '4(1h)-quinazolinone,3-(2,4-dichloro-5-methoxyphenyl)-2,3-dihydro-2-thioxo-', 'EC-000.2482', 'A14316', 'Mdivi-1', 'Mdivi-1', '338967-87-6']	351.984004	4.182740000000002	negative	mcebio	pluskal_mce_1D1_C7_id
HTOJZPHWNDZOPQ-UHFFFAOYSA-N	HTOJZPHWNDZOPQ	CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2c1cc(C(=O)O)cc2	CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2c1cc(C(=O)O)cc2	CAY10650	['CAY10650', '1233706-88-1', '3-isobutyryl-1-(2-oxo-3-(4-phenoxyphenoxy)propyl)-1H-indole-5-carboxylic acid', 'CHEMBL1085637', '3-(2-METHYLPROPANOYL)-1-[2-OXO-3-(4-PHENOXYPHENOXY)PROPYL]INDOLE-5-CARBOXYLIC ACID', 'HMS3750C09', 'BCP32595', 'EX-A3398', 'BDBM50233833', 'AKOS030526337', 'CS-2024', '1H-Indole-5-carboxylic acid,3-(2-methyl-1-oxopropyl)-1-[2-oxo-3-(4-phenoxyphenoxy)propyl]-', 'NCGC00378619-01', 'AC-36869', 'HY-10801', 'MS-28719', 'CAY-10650; CAY 10650', 'F84994', 'A920305', '3-Isobutanoyl-1-[2-oxo-3-(4-phenoxyphenoxy)propyl]indole-5-carboxylic Acid', 'A14355', 'CAY10650', 'CAY10650', '1233706-88-1']	471.168188	3.693530000000002	negative	mcebio	pluskal_mce_1D1_C8_id
FEJKLNWAOXSSNR-UHFFFAOYSA-N	FEJKLNWAOXSSNR	CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1	CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1	Benorilate	"['Benorilate', '5003-48-5', 'BENORYLATE', '4-acetamidophenyl 2-acetoxybenzoate', 'Salipran', 'Benoral', 'Benortan', 'Fenasprate', 'Fenasparate', 'Aspirin acetaminophen ester', 'Benorilato', 'WIN 11450', 'Benzoic acid, 2-(acetyloxy)-, 4-(acetylamino)phenyl ester', '4-Acetamidophenyl salicylate acetate', 'p-Acetamidophenyl acetylsalicylate', 'p-N-Acetylaminophenylacetylsalicylate', 'TO 125', ""2-Acetoxy-4'-(acetamino)phenylbenzoate"", ""4'-(Acetamido)phenyl-2-acetoxybenzoate"", 'W1QX9DV96G', '2-(Acetyloxy)benzoic acid 4-(acetylamino)phenyl ester', 'DTXSID5022649', 'Benorilate (INN)', 'WIN-11450', ""Salicylic acid, acetate, ester with 4'-hydroxyacetanilide"", 'NCGC00167468-01', 'Benorilate 100 microg/mL in Acetonitrile', 'BENORILATE [INN]', '4-(Acetylamino)phenyl 2-(acetyloxy)benzoate', 'DTXCID202649', 'Benorilato [Spanish]', 'Benorilatum', 'Quinexin', 'Benorilatum [INN-Latin]', 'Benorilato [INN-Spanish]', 'CAS-5003-48-5', 'CCRIS 1739', 'EINECS 225-674-5', 'UNII-W1QX9DV96G', '(4-acetamidophenyl) 2-acetyloxybenzoate', 'BRN 2166628', 'Benorilate [INN:BAN:DCF]', 'Benorilate,(S)', 'BENORYLATE [MI]', 'BENORILATE [MART.]', 'BENORILATE [WHO-DD]', 'SCHEMBL25167', '2-(acetyloxy)-Benzoicacid 4-(acetylamino)phenylester', 'CHEMBL162036', 'CHEBI:135340', 'FEJKLNWAOXSSNR-UHFFFAOYSA-N', 'BCPP000346', 'BCP13353', 'Tox21_112472', 'MFCD00864257', 's5043', 'AKOS016010035', 'Tox21_112472_1', 'CCG-267615', 'DB13657', 'KS-5206', '4-acetamidophenyl 2-(acetyloxy)benzoate', 'NCGC00167468-02', 'AC-12036', 'AS-13290', 'BCP0726000190', 'HY-107795', 'B4827', 'CS-0030669', 'FT-0740917', 'NS00003960', '4-(Acetylamino)phenyl 2-(acetyloxy)benzoate #', 'A18816', 'D07291', 'EN300-18124278', 'Q373243', 'SR-01000944978', 'J-514276', 'SR-01000944978-1', 'Benorilate', 'Benorilate', '5003-48-5']"	313.095023	1.42936	positive	mcebio	pluskal_mce_1D1_C8_id
BLSNYSFLZAWBIV-GOSISDBHSA-N	BLSNYSFLZAWBIV	O=C(CC(C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1	O=C(C[C@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1	(R)-FT671	['(R)-FT671', '1959551-27-9', '(R)-5-((1-(4,4-Difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 5-[[1-[(3R)-4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)-1-oxobutyl]-4-hydroxy-4-piperidinyl]methyl]-1-(4-fluorophenyl)-1,5-dihydro-', '5-[[1-[(3R)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one', 'SCHEMBL17894871', 'BLSNYSFLZAWBIV-GOSISDBHSA-N', 'DTXSID701099578', 'AKOS040736153', 'HY-107985A', 'MS-29859', 'CS-0103831', '5-[[1-[(3R)-4,4-Difluoro-3-(3-fluoro-1H-pyrazol-1-yl)-1-oxobutyl]-4-hydroxy-4-piperidinyl]methyl]-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', '(R)-FT671', '(R)-FT671', '1959551-27-9']	533.17985	2.5883600000000007	both	mcebio	pluskal_mce_1D1_C8_id
DLYVTEULDNMQAR-SRNOMOOLSA-N	DLYVTEULDNMQAR	COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	Methyl cholate	['Methyl cholate', '1448-36-8', 'CHOLIC ACID METHYL ESTER', 'Cholic acid, methyl ester', 'E1P59HQX4Q', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3alpha,5beta,7alpha,12alpha)-', 'methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate', 'Methyl 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholanoate', 'methyl (4S)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate', 'UNII-E1P59HQX4Q', 'NSC-126794', '(R)-methyl 4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate', 'EINECS 215-903-7', 'NSC 126794', 'CHOLICACIDMETHYLESTER', 'EC 215-903-7', 'SCHEMBL338241', 'CHEMBL1078052', 'METHYL CHOLATE, (+)-', 'CHEBI:177012', 'Methyl 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-ate', 'BDBM50442869', 'MFCD00064934', 's3994', 'AKOS016009904', 'CCG-268916', 'AS-10489', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', 'HY-107830', 'CS-0030706', 'Methyl 3,7,12-trihydroxycholan-24-oate #', 'V10232', 'J-008013', 'Q27276753', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol methyl ester', 'Methyl 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholanate', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester', 'Methyl 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholan-24-oate', 'CHOLAN-24-OIC ACID, 3,7,12-TRIHYDROXY-, METHYL ESTER, (3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)', 'Cholic acid methyl', 'Methyl cholate', 'Methyl cholate', '1448-36-8']	422.303224	3.5371000000000024	both	mcebio	pluskal_mce_1D1_C8_id
GZHASWCTAWNFFW-UHFFFAOYSA-N	GZHASWCTAWNFFW	CCOC(=O)c1ccccc1B1OCC(C)(C)CO1	CCOC(=O)c1ccccc1B1OCC(C)(C)CO1	346656-34-6	['346656-34-6', 'Ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate', '2-(2-Carbethoxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane', 'HSL-IN-3', '2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoic Acid Ethyl Ester', '2-(2-Ethoxycarbonylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane', 'Benzoic acid, 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-, ethyl ester', 'SCHEMBL5892462', 'DTXSID50438293', 'Ethyl2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate', 'MFCD08276372', 'AKOS015842265', 'AS-69587', 'HY-23524', 'CS-0103132', 'E0667', 'FT-0644473', 'T72340', 'A822338', 'J-010715', 'J-019696', '2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoic Acid Ethyl Ester (>90%)', '2-(2-(1-(tert-butoxycarbonyl)piperidin-4-yl)-5-methylthiazol-4-yl)aceticacid', 'DB-019390', '2-(2-Carbethoxyphenyl)-5,5-dimethyl-1,3,2dioxaborinane', '2-(5,5-Dimethyl-1,3,2-dioxaborinane-2-yl)benzoic acid ethyl ester', '346656-34-6', 'HSL-IN-3', '346656-34-6']	262.137639	1.57679	missing	mcebio	pluskal_mce_1D1_C8_id
SSNNAZIMPALQIR-UHFFFAOYSA-N	SSNNAZIMPALQIR	COc1cccc(-c2nc(N)c3cc(N(C)C)ccc3c2)c1	COc1cccc(-c2nc(N)c3cc(N(C)C)ccc3c2)c1	3-arylisoquinolinamine derivative	['3-arylisoquinolinamine derivative', '1029008-71-6', '1,7-Isoquinolinediamine, 3-(3-methoxyphenyl)-N7,N7-dimethyl-', '3-(3-methoxyphenyl)-7-N,7-N-dimethylisoquinoline-1,7-diamine', '3-arylisoquinolinaminederivative', 'CHEMBL1229132', 'SCHEMBL22878824', '3-(3-methoxyphenyl)-N7,N7-dimethylisoquinoline-1,7-diamine', 'CS-B0390', 'AKOS040732288', 'HY-32364', 'MS-24199', 'PD063860', 'F85586', '1,7-IsoquinolinediaMine,3-(3-Methoxyphenyl)-N7,N7-diMethyl-', '3-arylisoquinolinamine derivative', '3-arylisoquinolinamine derivative', '1029008-71-6']	293.152812	1.52653	missing	mcebio	pluskal_mce_1D1_C8_id
WUDBUIUHVNECTM-UHFFFAOYSA-N	WUDBUIUHVNECTM	Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1	Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1	PF-670462 free base	['PF-670462 free base', '950980-98-0', '4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine', 'PF-670462', 'UNII-I4PNN9897I', 'I4PNN9897I', 'CHEMBL1951415', 'CHEBI:87283', '2-Pyrimidinamine, 4-(1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)-', '4-[1-Cyclohexyl-4-(4-Fluorophenyl)-1h-Imidazol-5-Yl]pyrimidin-2-Amine', '4-(1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)-2-pyrimidinamine', '4-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyrimidinamine', '3uyt', '3uzp', '0CK', 'free base of PF-670462', 'GTPL9371', 'SCHEMBL12280165', 'C19H20FN5', 'DTXSID301157356', 'BDBM50364141', 'NSC777285', 'AKOS032960418', 'NSC-777285', 'NCGC00370842-04', 'D85555', 'Q27159488', '4-(3-cyclohexyl-5-(4-fluoro-phenyl)-3h-imidazol-4-yl)pyrimidin-2-ylamine', '4-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazole-5-yl]-2-pyrimidineamine', '950912-80-8', 'PF 670462', 'PF670462', 'PF-670462 HCl', 'D68ANS5I8B', '4-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyrimidinamine Dihydrochloride', '4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;dihydrochloride', '950912-80-8 (HCl)', '2-Pyrimidinamine, 4-(1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)-, hydrochloride (1:2)', '4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine dihydrochloride', '4-(1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyrimidin-2-amine dihydrochloride', 'UNII-D68ANS5I8B', 'PF670462 dihydrochloride', 'PF-670462 hydrochloride', 'C19H20FN5.2HCl', 'CHEMBL4643847', 'SCHEMBL18921552', 'CHEBI:87236', 'DTXSID50679609', 'BCP04305', 'EX-A2193', 'HB2170', 'MFCD12828759', 'AKOS024457546', 'BCP9000015', '4-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyrimidinaminedihydrochloride', '4-[3-Cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine dihydrochloride', 'AC-32583', 'AS-73728', 'HY-15490', 'BCP0726000078', 'FT-0673653', 'S6734', 'C77282', 'PF670462/ PF-670462', 'J-514222', 'Q27159459', '4-[1-Cyclohexyl-4-(4-fluorophenyl)- 1H-imidazol-5-yl]-2-pyrimidinamine dihydrochloride', '4-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine--hydrogen chloride (1/2)', 'PF-670462 free base', 'PF-670462', '950912-80-8']	337.170274	3.092950000000002	positive	mcebio	pluskal_mce_1D1_C8_id
ACAKNPKRLPMONU-UHFFFAOYSA-N	ACAKNPKRLPMONU	Cc1c(CCNC(=O)c2cccs2)c2ccccc2[nH]1	Cc1c(CCNC(=O)c2cccs2)c2ccccc2[nH]1	CK-636	['CK-636', '442632-72-6', 'N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide', 'CK-0944636', 'N-(2-(2-methyl-1H-indol-3-yl)ethyl)thiophene-2-carboxamide', 'CK 636', '82XC8RSD8V', 'N-[2-(2-methylindol-3-yl)ethyl]-2-thienylcarboxamide', 'N-(2-(2-Methylindol-3-yl)ethyl)-2-thienylcarboxamide', 'N-[2-(2-Methyl-1H-indol-3-yl)ethyl]-2-thiophenecarboxamide', '2-Thiophenecarboxamide, N-(2-(2-methyl-1H-indol-3-yl)ethyl)-', 'CK636', '3dxk', 'UNII-82XC8RSD8V', 'Oprea1_603109', 'SCHEMBL3612821', 'CHEMBL1234574', 'EX-A359', 'ACAKNPKRLPMONU-UHFFFAOYSA-N', 'HMS3653J09', 'BCP09080', 'MFCD03036245', 'NSC821560', 'AKOS024281090', 'CCG-267311', 'CK-636?', 'DB08235', 'NSC-821560', 'SB19452', 'NCGC00386319-04', 'AC-33046', 'AS-16966', 'HY-15892', 'NS00068223', 'S7497', 'SW220078-1', 'SR-01000536485', 'SR-01000536485-1', 'Q27097458', 'N-[2-(2-Methyl-1H-indol-3-yl)ethyl]-2-thiophenecarboxamide #', 'N~2~-[2-(2-METHYL-1H-INDOL-3-YL)ETHYL]-2-THIOPHENECARBOXAMIDE', 'Thiophene-2-carboxylic acid [2-(2-methyl-1H-indol-3-yl)-ethyl]-amide', 'N23', 'STL575917', 'CK-636', 'CK-636', '442632-72-6']	284.098334	2.917770000000001	missing	mcebio	pluskal_mce_1D1_C8_id
WQGDQGAFSDMBLA-UHFFFAOYSA-N	WQGDQGAFSDMBLA	N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2	N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2	312917-14-9	['312917-14-9', 'TCS JNK 5a', 'JNK Inhibitor IX', 'N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1-naphthamide', 'SC-202671', 'N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide', 'TCS JNK 5a (JNK Inhibitor IX)', 'GW620972X', 'N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thienyl-2-yl)-1-naphthalenecarboxamide', 'SC 202671', 'TCS-JNK-5a', 'AC1LG8KT', 'BAS 01816608', 'C20H16N2OS', 'JNKInhibitorIX', 'MFCD01005305', 'Oprea1_707865', 'MLS006012028', 'SCHEMBL157875', 'CHEMBL233001', 'GTPL5996', 'BDBM86638', 'CHEBI:91453', 'DTXSID70354224', 'EX-A543', 'HMS3303I24', 'HMS3305I03', 'HMS3653D11', 'HMS3672E05', 'TCS JNK 5a(JNK Inhibitor IX)', 'BCP06751', 'NSC756282', 's7508', 'AKOS000661037', 'CCG-267834', 'DS-8701', 'NSC-756282', 'NCGC00242227-01', 'NCGC00242227-02', 'NCGC00242227-11', 'AC-35260', 'HY-15881', 'SC202671', 'SMR004703561', 'FT-0700286', 'SW212510-3', 'JNK Inhibitor IX - CAS 312917-14-9', 'N10871', 'AB01092088-01', 'A875971', 'SR-01000906476', 'J-018363', 'SR-01000906476-1', 'Z27369211', 'F0016-0404', 'N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thienyl-2-yl)-1-naphthalenecarboxamide, TCS JNK 5a', 'N~1~-(3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL)-1-NAPHTHAMIDE', '5A', 'DA-42837', 'EC-000.2455', '312917-14-9', 'TCS JNK 5a', '312917-14-9']	332.098334	3.876210000000003	both	mcebio	pluskal_mce_1D1_C8_id
SHXVYOLWYFZWKE-WOUKDFQISA-N	SHXVYOLWYFZWKE	CCNc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	CCNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1	n6-ethyladenosine	['n6-ethyladenosine', '14357-08-5', 'Adenosine, N-ethyl-', '(2R,3R,4S,5R)-2-(6-(Ethylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'N-Ethyladenosine', 'NSC-516603', '6-Ethylaminopurine riboside', '5D56H6D7ZZ', 'SCHEMBL6758546', 'CHEMBL4643405', 'N6-Ethyladenosine, NSC 516603', 'AKOS030575552', 'MS-24224', 'HY-111809', 'CS-0092591', 'Z1980898342', '(2R,3R,4S,5R)-2-[6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'n6-ethyladenosine', 'N6-Ethyladenosine', '14357-08-5']	295.128054	-1.939429999999999	both	mcebio	pluskal_mce_1D1_C9_id
VLQTUNDJHLEFEQ-KGENOOAVSA-N	VLQTUNDJHLEFEQ	COC(=O)C=Cc1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1	COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1	Fexaramine	"['Fexaramine', '574013-66-4', 'WTG9GFA65U', 'CHEMBL192966', 'CHEBI:80003', ""methyl (E)-3-(3-(N-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methyl)cyclohexanecarboxamido)phenyl)acrylate"", 'FEX', ""3-[3-[(Cyclohexylcarbonyl)-[[4'-(dimethylamino)-[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoic acid methyl ester"", 'METHYL (2E)-3-{3-[N-({4-[4-(DIMETHYLAMINO)PHENYL]PHENYL}METHYL)CYCLOHEXANEAMIDO]PHENYL}PROP-2-ENOATE', 'methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate', ""(E)-methyl 3-(3-(N-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methyl)cyclohexanecarboxamido)phenyl)acrylate"", ""2-PROPENOIC ACID, 3-(3-((CYCLOHEXYLCARBONYL)((4'-(DIMETHYLAMINO)(1,1'-BIPHENYL)-4-YL)METHYL)AMINO)PHENYL)-, METHYL ESTER"", ""2-Propenoic acid, 3-(3-((cyclohexylcarbonyl)((4'-(dimethylamino)(1,1'-biphenyl)-4-yl)methyl)amino]phenyl)-, methyl ester"", ""3-(3-((CYCLOHEXYLCARBONYL)-((4'-(DIMETHYLAMINO)-(1,1'-BIPHENYL)-4-YL)METHYL)AMINO)PHENYL)-2-PROPENOICACIDMETHYLESTER"", ""3-[3-[(cyclohexylcarbonyl)-[[4'-(dimethylamino)-[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoicacidmethylester"", 'METHYL (2E)-3-(3-(N-((4-(4-(DIMETHYLAMINO)PHENYL)PHENYL)METHYL)CYCLOHEXANEAMIDO)PHENYL)PROP-2-ENOATE', 'UNII-WTG9GFA65U', 'GTPL2744', 'Fexaramine, >=98% (HPLC)', 'SCHEMBL17083218', 'DTXSID80870369', 'HMS3413H09', 'HMS3677H09', ""(E)-METHYL 3-(3-(N-((4'-(DIMETHYLAMINO)-(1,1'-BIPHENYL)-4-YL)METHYL)CYCLOHEXANECARBOXAMIDO)PHENYL)ACRYLATE"", 'BCP15784', 'EX-A2246', 'ZXA01366', 'BDBM50167161', 'MFCD09971007', 'AKOS024457169', 'CS-3884', 'DB02545', 'NCGC00167776-01', 'AC-31467', 'AS-35318', 'HY-10912', 'NS00071006', 'S6413', 'A904608', 'BRD-K34170797-001-01-1', 'Q19597241', ""(E)-3-{3-[Cyclohexanecarbonyl-(4''-dimethylamino-biphenyl-4-ylmethyl)-amino]-phenyl}-acrylic acid methyl ester"", ""(E)-methyl 3-(3-(N-((4'-(dimethylamino)biphenyl-4-yl)methyl)cyclohexanecarboxamido)phenyl)acrylate"", '2197131-49-8', ""3-[3-[(cyclohexylcarbonyl)[[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoic acid, methyl ester"", 'methyl (Z)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate', ""2-Propenoic acid,3-[3-[(cyclohexylcarbonyl)[[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-,methyl ester"", ""3-[[4'-(Dimethylamino)-4-biphenylylmethyl](cyclohexylcarbonyl)amino]cinnamic acid methyl ester"", 'Fexaramine', 'Fexaramine', '574013-66-4']"	496.272593	5.468640000000006	positive	mcebio	pluskal_mce_1D1_C9_id
OACODUCFPHHCIH-SANMLTNESA-N	OACODUCFPHHCIH	CC(C)(C)OC(=O)C(CCc1ccccc1)NC(=O)c1cc(CCc2ccc(O)cc2)c(N)cc1	CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(CCc2ccc(O)cc2)c(N)cc1	Neoseptin 3	['Neoseptin 3', '1622863-21-1', 'Neoseptin-3', 'CHEMBL3818998', 'tert-butyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate', 'neoceptin-3', 'GTPL9137', 'SCHEMBL15989082', 'Neoseptin-3, >=98% (HPLC)', 'XPC86321', 'BDBM50180857', 'HY-U00435', 'AKOS040742278', 'MS-28809', 'CS-0035376', '(alphas)-alpha-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-benzenebutanoic acid 1,1-dimethylethyl ester', 'tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate', 'V2A', 'J3.614.913B', 'Neoseptin 3', 'Neoseptin 3', '1622863-21-1']	474.251858	3.770640000000002	both	mcebio	pluskal_mce_1D1_C9_id
BOLQJTPHPSDZHR-UHFFFAOYSA-N	BOLQJTPHPSDZHR	COc1c(O)ccc(CCC(=O)O)c1	COc1c(O)ccc(CCC(=O)O)c1	1135-23-5	['1135-23-5', '3-(4-Hydroxy-3-methoxyphenyl)propanoic acid', '3-(4-Hydroxy-3-methoxyphenyl)propionic acid', 'dihydroferulic acid', 'Hydroferulic acid', 'Dihydroconiferylic acid', '3-(4-Hydroxymethyl)propionic acid', 'Benzenepropanoic acid, 4-hydroxy-3-methoxy-', 'Dihydro Ferulic Acid', 'O01RNC700M', '.beta.-(4-Hydroxy-3-methoxyphenyl)propionic acid', 'MFCD00016558', '4-Hydroxy-3-methoxy-benzenepropanoic acid', '3-(4-hydroxy-3-methoxy-phenyl)propanoic acid', 'UNII-O01RNC700M', 'Hydroferulic', 'EINECS 214-489-5', 'bmse010023', 'SCHEMBL347918', '3-METHOXYPHLORETIC ACID', 'CHEMBL387842', 'CHEBI:86612', 'AMY3788', 'DTXSID90150427', 'HY-N7080', 's5135', 'AKOS000166726', 'CCG-266549', 'DS-6102', 'SY048397', 'Benzenepropanoic acid, 4-hydroxy-3-methoxy', '3-(3-methoxy-4-hydroxyphenyl)propanoic acid', 'CS-0030749', 'FT-0613672', 'H1180', 'NS00023690', '3-(4-hydroxy-3-methoxy-phenyl)propionic acid', '3-(4-hydroxy-3-methoxyphenyl)-propionic acid', '3-(4-hydroxy-3-methoxy-phenyl)-propionic acid', '3-(4-Hydroxy-3-methoxyphenyl)propanoic acid #', '3-METHOXY-4-HYDROXYPHENYLPROPIONIC ACID', 'A50645', 'EN300-111281', '(4-HYDROXY-3-METHOXYPHENYL)PROPIONIC ACID', 'HYDROCINNAMIC ACID, 4-HYDROXY-3-METHOXY-', 'J-002977', '.BETA.-3-METHOXY-4-HYDROXYPHENYLPROPIONIC ACID', 'Q10395564', 'F1905-6428', 'Z317038020', '3-(4-Hydroxy-3-methoxyphenyl)propionic acid, >=96.0% (T)', 'STK662207', 'DB-021661', '1135-23-5', 'Dihydroferulic acid', '1135-23-5']	196.073559	0.4384699999999998	missing	mcebio	pluskal_mce_1D1_C9_id
XSYUPRQVAHJETO-WPMUBMLPSA-N	XSYUPRQVAHJETO	NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	Hexa-His	['Hexa-His', '64134-30-1', 'L-Histidine, L-histidyl-L-histidyl-L-histidyl-L-histidyl-L-histidyl-', '(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid', 'His Tag', 'SCHEMBL14604365', 'DTXSID10435849', 'HY-P0294', 'AKOS040763950', 'MS-31557', '(2S,5S,8S,11S,14S,17S)-2,5,8,11,14-pentakis((1H-imidazol-4-yl)methyl)-17-amino-18-(1H-imidazol-4-yl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oic acid', 'Histidine hexapeptide', 'Hexa-His', 'Hexa-His', '64134-30-1']	840.364036	-3.711160000000003	missing	mcebio	pluskal_mce_1D1_C9_id
LLEMSCWAKNQHHA-UHFFFAOYSA-N	LLEMSCWAKNQHHA	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14	Yunaconitine	['Yunaconitine', 'Guayewuanine B', '70578-24-4', 'Isoaconitine', 'Vilmorrianine B', 'YunaconitineGuayewuanine B', '3-alpha,13-Dihydroxyforesaconitine', '[8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate', 'DTXSID90990805', 'BCP25728', '1ST15199', 'Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-', '8-(Acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate', 'Yunaconitine', 'Yunaconitine', '70578-24-4']	659.330561	1.168780000000004	positive	mcebio	pluskal_mce_1D1_C9_id
FJCDSQATIJKQKA-UHFFFAOYSA-N	FJCDSQATIJKQKA	Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1	Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1	vactosertib	['vactosertib', '1352608-82-2', 'EW-7197', 'EW 7197', 'TEW-7197', 'TEW 7197', 'EW7197', 'N-((4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methyl)-2-fluoroaniline', 'CHEMBL3260567', '6T4O391P5Y', '2-fluoro-N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline', 'N-(2-Fluorophenyl)-5-(6-methyl-2-pyridinyl)-4-[1,2,4]triazolo-[1,5-a]pyridin-6-yl-1H-imidazole-2-methanamine', 'N-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-4-[1,2,4]triazolo[1,5-a]pyridin-6-yl-1H-imidazole-2-methanamine', 'N-((4-((1,2,4)triazolo(1,5-a)pyridin-6-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methyl)-2-fluoroaniline', 'N-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-(6-methylpyridin-2-yl)-1h-imidazol-2-yl]methyl]-2-fluoroaniline', 'VACTOSERTIB [INN]', 'VACTOSERTIB [WHO-DD]', 'SCHEMBL250076', 'UNII-6T4O391P5Y', 'GTPL8107', 'SCHEMBL26345807', 'DTXSID401010181', 'HMS3674I03', 'BCP18384', 'EX-A1738', 'NOV-1301', 'AM9667', 'BDBM50015639', 'MFCD28348363', 's7530', 'AKOS027250746', 'CCG-264709', 'CS-5679', 'DB15310', 'SB17272', 'NCGC00386413-01', 'NCGC00386413-02', 'AC-29028', 'AS-10150', 'BT168124', 'HY-19928', 'SY235585', 'Q27077252', '1H-IMIDAZOLE-2-METHANAMINE, N-(2-FLUOROPHENYL)-5-(6-METHYL-2-PYRIDINYL)-4-(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL-', '1H-Imidazole-2-methanamine,N-(2-fluorophenyl)-5-(6-methyl-2-pyridinyl)-4-[1,2,4]triazolo[1,5-a]pyridin-6-yl-', '2-FLUORO-N-((4-(6-METHYLPYRIDIN-2-YL)-5-((1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL)-1H-IMIDAZOL-2-YL)METHYL)ANILINE', 'N-((5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methyl)-2-fluoroaniline', 'N-[[4-([1,2,4]Triazolo[1,5-a]pyridin-6-yl)-5-(6-methyl-2-pyridyl)-2-imidazolyl]methyl]-2-fluoroaniline', 'DS-001727', 'A14213', 'N-(2-Fluorophenyl)-4-([1,2,4]triazolo[1,5-a]pyridine-6-yl)-5-(6-methyl-2-pyridyl)-1H-imidazole-2-methaneamine', '1352610-25-3', 'Vactosertib (Hydrochloride)', 'Vactosertib Hydrochloride', 'EW-7197 Hydrochloride', '2-fluoro-N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline;hydrochloride', 'TEW-7197 Hydrochloride', 'CHEMBL3260908', 'CEC61025', 'HY-19928A', 'MS-27809', 'CS-0040677', 'EW-7197 (Hydrochloride); TEW-7197 (Hydrochloride)', 'vactosertib', 'Vactosertib (Hydrochloride)', '1352610-25-3']	399.160772	2.77674	both	mcebio	pluskal_mce_1D1_C9_id
DCRZYADKQRHHSF-UHFFFAOYSA-N	DCRZYADKQRHHSF	COc1cc(CN(C(C)=O)c2c(Oc3ccccc3)ccc(F)c2)c(OC)cc1	COc1cc(CN(C(C)=O)c2c(Oc3ccccc3)ccc(F)c2)c(OC)cc1	DAA-1106	['DAA-1106', '220551-92-8', 'DAA1106', 'N-(2,5-dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide', '3A8IVT5Q3P', 'CHEMBL63064', 'N-[(2,5-dimethoxyphenyl)methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide', 'Acetamide, N-((2,5-dimethoxyphenyl)methyl)-N-(5-fluoro-2-phenoxyphenyl)-', 'N-((2,5-Dimethoxyphenyl)methyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide', 'UNII-3A8IVT5Q3P', 'SCHEMBL4190583', 'DTXSID30439829', 'EX-A1214', 'BDBM50122293', 'AKOS030526724', 'CS-5474', 'HY-19945', 'MS-26653', 'F85368', 'Q5204188', 'N-(2,5-Dimethoxy-benzyl)-N-(5-fluoro-2-phenoxy-phenyl)-acetamide', 'N-(2,5-dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)-acetamide', 'DAA-1106', 'DAA-1106', '220551-92-8']	395.153286	2.903340000000002	positive	mcebio	pluskal_mce_1D1_C9_id
XCFLWTZSJYBCPF-UHFFFAOYSA-N	XCFLWTZSJYBCPF	CCNc1nc(Nc2c(OC)cc(C(=O)N3CCOCC3)c(F)c2)ncc1C(F)(F)F	CCNc1nc(Nc2c(OC)cc(C(=O)N3CCOCC3)c(F)c2)ncc1C(F)(F)F	GNE-7915	['GNE-7915', '1351761-44-8', 'GNE7915', 'GNE 7915', '(4-((4-(ETHYLAMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)AMINO)-2-FLUORO-5-METHOXYPHENYL)(MORPHOLINO)METHANONE', '[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone', 'CHEMBL2178134', 'MFCD25977005', '[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl](morpholino)methanone', '[4-[[4-(Ethylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino]-2-Fluoranyl-5-Methoxy-Phenyl]-Morpholin-4-Yl-Methanone', 'A0T', 'GTPL8073', 'SCHEMBL7456100', 'C19H21F4N5O3', 'XCFLWTZSJYBCPF-UHFFFAOYSA-N', 'HMS3653J13', 'HMS3674E09', 'BCP09873', 'EX-A1001', 'BDBM50398668', 's7528', 'AKOS026750276', 'CCG-269162', 'SB19411', 'NCGC00386346-05', 'AC-35918', 'AS-17060', 'HY-18163', 'SY294194', 'FT-0728506', 'SW219477-1', 'US8802674, 256', 'Q27077824', '(4-(4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-2-fluoro-5-ethoxyphenyl)(morpholino)methanone', 'DA-33601', '[4-[[4-(Ethylamino)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2-fluoro-5-methoxyphenyl]-4-morpholinylmethanone', '2070015-00-6', 'GNE-7915 (tosylate)', 'GNE-7915 tosylate', '(4-((4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-2-fluoro-5-methoxyphenyl)(morpholino)methanone 4-methylbenzenesulfonate', 'GNE-7915tosylate', 'BCP23651', 'HY-18163A', 'AKOS027422748', 'GNE7915 tosylate;GNE 7915 tosylate', 'MS-30737', 'F85027', '[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid', 'GNE-7915', 'GNE-7915 (tosylate)', '2070015-00-6']	443.158052	1.5772400000000002	both	mcebio	pluskal_mce_1D1_C9_id
RFAZNTABYJYOAR-UHFFFAOYSA-N	RFAZNTABYJYOAR	O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1	O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1	HPOB	['HPOB', '1429651-50-2', 'N-hydroxy-4-(2-((2-hydroxyethyl)(phenyl)amino)-2-oxoethyl)benzamide', '4-[(Hydroxyamino)carbonyl]-N-(2-hydroxyethyl)-N-phenylbenzeneacetamide', '4-[2-[2-Hydroxyethyl(Phenyl)amino]-2-Oxidanylidene-Ethyl]-~{n}-Oxidanyl-Benzamide', 'N-hydroxy-4-[2-[N-(2-hydroxyethyl)anilino]-2-oxoethyl]benzamide', 'N-hydroxy-4-(2-[(2-hydroxyethyl)(phenyl)amino]-2-oxoethyl)benzamide', 'CHEMBL4066043', 'SCHEMBL14851795', 'BDBM198121', 'BCP08399', 'EX-A2069', 's7278', 'AKOS026750483', 'CCG-267629', 'CS-5399', 'NCGC00384200-02', 'NCGC00384200-03', 'AC-33030', 'AS-16542', 'HY-19747', 'FT-0757767', 'A12047', 'Q27455911', 'Benzeneacetamide, 4-[(hydroxyamino)carbonyl]-N-(2-hydroxyethyl)-N-phenyl-', '5OJ', 'DA-33571', 'A14197', 'N-Hydroxy-4-[2-[(2-hydroxyethyl)phenylamino]-2-oxoethyl]benzamide', 'HPOB', 'HPOB', '1429651-50-2']	314.126657	0.88357	both	mcebio	pluskal_mce_1D1_C10_id
XONRRGIRSGNWFP-UHFFFAOYSA-N	XONRRGIRSGNWFP	CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1	CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1	TY-52156	"['TY-52156', '934369-14-9', 'TY 52156', ""N-(4-chloroanilino)-N'-(4-chlorophenyl)-3,3-dimethyl-2-oxobutanimidamide"", 'TY52156', ""N-(4-chlorophenyl)-N'-(4-chlorophenylamino)-3,3-dimethyl-2-oxobutanamidine"", 'N-(4-Chlorophenyl)-3,3-dimethyl-2-oxobutanimidic 2-(4-chlorophenyl) hydrazide', 'SCHEMBL4109450', 'CHEMBL4303550', 'SCHEMBL16765243', 'SCHEMBL20927271', 'SCHEMBL23253263', 'GTPL10310', 'CHEBI:144947', 'DTXSID701132813', 'AKOS025147347', 'AKOS040742792', 'CS-5460', 'BS-51411', 'HY-19736', 'E73429', 'A916979', ""N,N'-bis(4-chlorophenyl)-3,3-dimethyl-2-oxobutanehydrazonamide"", ""N',N''-bis(4-chlorophenyl)-3,3-dimethyl-2-oxobutanimidhydrazide"", ""N',N''-bis(4-chlorophenyl)-3,3-dimethyl-2-oxobutanimidohydrazide"", ""(Z)-N',N''-bis(4-chlorophenyl)-3,3-dimethyl-2-oxobutanimidhydrazide"", '1-(4-chlorophenylamino)-1-(4-chlorophenylhydrazono)-3,3-dimethyl-2-butanone', 'N-(4-Chlorophenyl)-3,3-dimethyl-2-oxobutanimidic acid 2-(4-chlorophenyl)hydrazide', 'TY-52156', 'TY-52156', '934369-14-9']"	363.090518	4.494080000000003	both	mcebio	pluskal_mce_1D1_C10_id
IKUFKDGKRLMXEX-UHFFFAOYSA-N	IKUFKDGKRLMXEX	CN1CCN(c2ccc(-c3c(-c4cc(F)c(O)c(F)c4)cncc3)cc2)CC1	CN1CCN(c2ccc(-c3c(-c4cc(F)c(O)c(F)c4)cncc3)cc2)CC1	LJH685	['LJH685', '1627710-50-2', 'LJH-685', '2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl]phenol', '2,6-Difluoro-4-{4-[4-(4-Methylpiperazin-1-Yl)phenyl]pyridin-3-Yl}phenol', 'CHEMBL3604793', '27CZQ807C1', 'Phenol, 2,6-difluoro-4-(4-(4-(4-methyl-1-piperazinyl)phenyl)-3-pyridinyl)-', '2,6-Difluoro-4-(4-(4-(4-methylpiperazin-1-yl)phenyl)pyridin-3-yl)phenol', 'UNII-27CZQ807C1', 'LJH 685', 'BCP19686', 'EX-A2324', 'LJH-685?', 'BDBM50111385', 's7870', 'AKOS030526619', 'CCG-268422', 'CS-5524', 'AC-32953', 'HY-19712', 'MS-26250', 'F85376', 'A901958', 'Q27453129', '2,6-Difluoro-4-[4-[4-(4-methyl-1-piperazinyl)phenyl]-3-pyridinyl]phenol', '2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridyl]phenol', '2NK', 'A14372', 'LJH685', 'LJH685', '1627710-50-2']	381.165269	2.548140000000001	positive	mcebio	pluskal_mce_1D1_C10_id
SOYCFODXNRVBTI-UHFFFAOYSA-N	SOYCFODXNRVBTI	CN(C)CC#Cc1cc(F)c(OCCCc2c(C(=O)O)nc(N3CCc4c(C3)c(C(=O)Nc3nc5ccccc5s3)ccc4)s2)cc1	CN(C)CC#Cc1cc(F)c(OCCCc2c(C(=O)O)nc(N3CCc4c(C3)c(C(=O)Nc3nc5ccccc5s3)ccc4)s2)cc1	A-1155463	['A-1155463', '1235034-55-5', 'CHEMBL3342332', '2-[8-(1,3-Benzothiazol-2-Ylcarbamoyl)-3,4-Dihydroisoquinolin-2(1h)-Yl]-5-(3-{4-[3-(Dimethylamino)prop-1-Yn-1-Yl]-2-Fluorophenoxy}propyl)-1,3-Thiazole-4-Carboxylic Acid', 'A1155463', '2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-(3-(dimethylamino)prop-1-yn-1-yl)-2-fluorophenoxy)propyl)thiazole-4-carboxylic acid', 'A-1155463 dihydrochloride', 'A 1155463', 'SCHEMBL2501550', 'BCP18309', 'EX-A1060', 'BDBM50030754', 'MFCD29924714', 's7800', 'AKOS030526342', 'CCG-270355', 'CS-5398', 'BS-14688', 'HY-19725', 'A1155463?', 'Q27453707', '2-(8-(Benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-(3-(dimethylamino)prop-1-ynyl)-2-fluorophenoxy)propyl)thiazole-4-carboxylic acid dihydrochloride', '2-[8-[(2-Benzothiazolylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-5-[3-[4-[3-(dimethylamino)-1-propyn-1-yl]-2-fluorophenoxy]propyl]-4-thiazolecarboxylic acid', '3CQ', '2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid', 'A-1155463', 'A-1155463', '1235034-55-5']	669.187975	4.349490000000004	both	mcebio	pluskal_mce_1D1_C10_id
SWKAVEUTKGKHSR-UHFFFAOYSA-N	SWKAVEUTKGKHSR	O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NCc2ccccc2)c(Br)cc1	O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NCc2ccccc2)c(Br)cc1	RS-1	['RS-1', '312756-74-4', '3-(benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide', '4-Bromo-N-(4-bromophenyl)-3-[[(phenylmethyl)amino]sulfonyl]benzamide', '3-(N-Benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide', 'RAD51-Stimulatory Compound-1, RS-1', 'RS1', '4-bromanyl-N-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide', '4-bromo-n-(4-bromophenyl)-3-(((phenylmethyl)amino)sulfonyl)benzamide', '3-[(benzylamino)sulfonyl]-4-bromo-N-(4-bromophenyl)benzamide', 'Benzamide, 4-bromo-N-(4-bromophenyl)-3-[[(phenylmethyl)amino]sulfonyl]-', 'Oprea1_166111', 'Oprea1_698256', 'C20H16N2O3SBr2', 'RAD51-Stimulatory Compound-1', 'CHEMBL1598912', 'SCHEMBL13186460', 'DTXSID80359902', 'HMS1917E02', 'BCP18095', 'EX-A1010', 'CCG-96390', 'HB5647', 'MFCD00348720', 's8234', 'AKOS000731000', 'CP-0069', 'CS-5642', 'RS-1, >=98% (HPLC)', 'NCGC00141035-01', 'AC-35367', 'HY-19793', 'J46', 'EU-0034229', 'R0215', 'A912272', 'SR-01000395441', 'J-018355', 'SR-01000395441-1', 'Z275140708', '3-Benzylsulfamoyl-4-bromo-N-(4-bromo-phenyl)-benzamide', 'STL170129', 'A16153', 'RS-1', 'RS-1', '312756-74-4']	521.924838	4.344360000000004	negative	mcebio	pluskal_mce_1D1_C10_id
WJIGGYYSZBWCGC-MRXNPFEDSA-N	WJIGGYYSZBWCGC	NCCC(O)c1cc(OCC2CCCCC2)ccc1	NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1	EMIXUSTAT	['EMIXUSTAT', '1141777-14-1', 'ACU-4429', '(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol', 'Emixustat [USAN]', '(r)-3-amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol', '02DZ1HBF0M', 'Emixustat (USAN)', 'Emixustat [USAN:INN]', 'UNII-02DZ1HBF0M', 'A3V', 'ACU 4229', 'acu02', 'EMIXUSTAT [INN]', 'EMIXUSTAT [WHO-DD]', 'SCHEMBL966515', '3-Amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1(R)-ol hydro -chloride', 'CHEMBL2107821', 'DTXSID50150665', 'WJIGGYYSZBWCGC-MRXNPFEDSA-N', 'BDBM323419', 'US10188615, Example 28', 'AKOS032945088', 'CS-6177', 'DB12608', 'HY-19720', 'MS-23717', 'NS00072852', 'D10348', 'F85505', 'Q25323930', '(R)-(+)-3-AMINO-1-(3-(CYCLOHEXYLMETHOXY)PHENYL)PROPAN-1-OL', 'BENZENEMETHANOL, .ALPHA.-(2-AMINOETHYL)-3-(CYCLOHEXYLMETHOXY)-, (.ALPHA.R)-', 'EMIXUSTAT', 'Emixustat', '1141777-14-1']	263.188529	2.5107800000000005	positive	mcebio	pluskal_mce_1D1_C10_id
SHKXZIQNFMOPBS-OOMQYRRCSA-N	SHKXZIQNFMOPBS	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12	CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12	Aramchol	['Aramchol', '246529-22-6', 'C20-FABAC', 'ICOMIDOCHOLIC ACID', 'UNII-QE1Q24M65Y', 'arachidyl amido cholanoic acid', 'QE1Q24M65Y', '(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(icosanoylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-icosanamido-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'R20-FBAC', 'arachidyl', 'Amido Cholanoic Acid,', 'SCHEMBL548961', 'CHEMBL4297262', 'ICOMIDOCHOLIC ACID [INN]', 'DTXSID90179395', 'SHKXZIQNFMOPBS-OOMQYRRCSA-N', 'GLXC-26805', 'EX-A4308', 'WJA52922', 'AKOS040759104', 'DB11860', 'AC-30875', 'HY-19796', 'MS-31168', 'CS-0016645', 'NS00073765', 'ARACHIDYL AMIDO CHOLANOIC ACID [WHO-DD]', 'F82084', 'A903776', 'Q27287206', '3beta-arachidylamido-7alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid', '(3.BETA.)-ARACHIDYLAMIDO-7.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OIC ACID', '(3beta,5beta,7alpha,12alpha)-7,12-dihydroxy-3-(icosanoylamino)cholan-24-oic acid', '(3BETA,5BETA,7ALPHA12ALPHA)-7,12-DIHYDROXY-3-[(1-OXOEICOSYL)AMINO]CHOLAN-24-OIC ACID', 'CHOLAN-24-OIC ACID, 7,12-DIHYDROXY-3-((1-OXOEICOSYL)AMINO)-, (3.BETA.,5.BETA.,7.ALPHA.,12.ALPHA.)-', 'Aramchol', 'Aramchol', '246529-22-6']	701.595825	10.614299999999991	missing	mcebio	pluskal_mce_1D1_C10_id
QVKPEMXUBULFBM-FZMZJTMJSA-N	QVKPEMXUBULFBM	CC(Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)C(O)CO	C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)[C@@H](O)CO	SRT3190	['SRT3190', '1204707-73-2', 'N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2S,3R)-3,4-dihydroxybutan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide', 'QVKPEMXUBULFBM-FZMZJTMJSA-N', 'CS-0265', 'SCHEMBL3171248', 'CHEMBL4303160', 'DTXSID30731113', 'AKOS030526316', 'HY-13021', 'MS-28821', 'N-(2-[(2,3-difluorobenzyl)thio]-6-{[(1S,2R)-2,3-dihydroxy-1-methylpropyl]amino}pyrimidin-4-yl)azetidine-1-sulfonamide', 'N-(2-{[(2,3-Difluorophenyl)methyl]sulfanyl}-6-{[(2S,3R)-3,4-dihydroxybutan-2-yl]amino}pyrimidin-4-yl)azetidine-1-sulfonamide', 'SRT 3190;SRT-3190', 'SRT3190', 'SRT3190', '1204707-73-2']	475.115953	0.6391600000000002	both	mcebio	pluskal_mce_1D1_C10_id
KJAAPZIFCQQQKX-NDEPHWFRSA-N	KJAAPZIFCQQQKX	CC1=C(c2cc(O)ccc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2	CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2	GDC-0927	['GDC-0927', '1642297-01-5', '(S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol', 'GDC-0927 free base', 'ST9B0EMC0H', 'UNII-ST9B0EMC0H', 'RG-6047', '2100830-77-9', '1642297-01-5 (free base)', '(2S)-2-(4-{2-[3-(Fluoromethyl)-1-azetidinyl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol', '(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol', '(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol', 'SRN-927', 'CHEMBL4447340', 'SCHEMBL16325181', 'GDC0927', 'KJAAPZIFCQQQKX-NDEPHWFRSA-N', 'US10227334, Example 3', 'BDBM368199', 'BCP29507', 'GDC 0927', 'MFCD31631581', 'NSC812902', 'AKOS037648960', 'AT13024', 'DB14934', 'NSC-812902', 'BG166429', 'BS-16112', 'HY-111484', 'CS-0042191', 'GDC-0927 (RG-6047; SRN-927)', 'Q50825069', 'GDC 0927; GDC0927; SRN-927; SRN 927; SRN927', 'OGJ', 'GDC-0927', 'GDC-0927', '1642297-01-5']	461.200237	3.428530000000002	both	mcebio	pluskal_mce_1D1_C10_id
UWIJVELUZWBFEU-UHFFFAOYSA-N	UWIJVELUZWBFEU	O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1	O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1	JNJ-61432059	['JNJ-61432059', '2035814-50-5', '5-[2-(4-fluorophenyl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-c]pyrimidin-3-yl]-1,3-dihydroindol-2-one', 'CHEMBL4436028', 'SCHEMBL18190048', 'BDBM426226', 'EX-A7780', 'US10513523, Example 166', 'AKOS037648841', 'BS-15797', 'CID 122656119', 'HY-111751', 'CS-0090751', 'D80958', '5-[2-(4-Fluorophenyl)-7-(4-hydroxy-1-piperidyl)pyrazolo[1,5-', '5-(2-(4-Fluorophenyl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-c]pyrimidin-3-yl)indolin-2-one', 'JNJ-61432059', 'JNJ-61432059', '2035814-50-5']	443.175753	1.86792	positive	mcebio	pluskal_mce_1D1_C10_id
IFOIINXSFCQLOV-UHFFFAOYSA-N	IFOIINXSFCQLOV	COc1ccccc1-c1nn2Cc3c(cc(NC(C)=O)cc3)OCc2c1	COc1ccccc1-c1nn2Cc3c(cc(NC(C)=O)cc3)OCc2c1	LDC7559	['LDC7559', '2407782-01-6', 'N-(2-(2-Methoxyphenyl)-4,10-dihydrobenzo[f]pyrazolo[5,1-c][1,4]oxazepin-7-yl)acetamide', 'CHEMBL4458274', 'SCHEMBL24892432', 'EX-A6591', 'AKOS040733584', 'MS-25393', 'HY-111674', 'CS-0089815', 'N-[2-(2-methoxyphenyl)-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]acetamide', 'LDC7559', 'LDC7559', '2407782-01-6']	349.142641	1.6629299999999998	both	mcebio	pluskal_mce_1D1_C11_id
RDPUKVRQKWBSPK-ZOQUXTDFSA-N	RDPUKVRQKWBSPK	Cn1c(=N)ccn(C2OC(CO)C(O)C2O)c1=O	Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	3-Methylcytidine	['3-Methylcytidine', '2140-64-9', 'Cytidine, 3-methyl-', 'CHEBI:20129', '3-methyl-4,N(4)-didehydro-3,4-dihydrocytidine', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one', 'N3-Methylcytidine', '1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-imino-3-methyl-3,4-dihydropyrimidin-2(1H)-one', 'starbld0000743', 'SCHEMBL40872', 'CHEMBL1162278', 'MS-23623', 'PD102291', 'HY-111645', 'CS-0089199', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methyl-1,2,3,4-tetrahydropyrimidin-2-one', '3-Methylcytidine; N3-Methylcytidine', '3,4-Dihydro-N,4-didehydro-3-methylcytidine', '3-Methylcytidine', '3-Methylcytidine', '2140-64-9']	257.101171	-0.9224500000000004	positive	mcebio	pluskal_mce_1D1_C11_id
SFPYRFRNYALLHS-UHFFFAOYSA-N	SFPYRFRNYALLHS	C#CCNS(=O)(=O)c1ccc(CCN(Cc2c(OCCC)ccc(Cl)c2)C(=O)Cc2cscc2)cc1	C#CCNS(=O)(=O)c1ccc(CCN(Cc2c(OCCC)ccc(Cl)c2)C(=O)Cc2cscc2)cc1	YQ128	['YQ128', '2454246-18-3', 'CHEMBL4559751', 'N-(5-chloro-2-propoxybenzyl)-N-(4-(N-(prop-2-yn-1-yl)sulfamoyl)phenethyl)-2-(thiophen-3-yl)acetamide', 'SCHEMBL22908313', 'GLXC-26327', 'EX-A4909', 'BDBM50530842', 'YQ128?', 'AKOS040740596', 'AT26011', 'MS-30007', 'CID 139600339', 'HY-130252', 'CS-0106043', 'EN300-27101326', 'N-[(5-chloro-2-propoxyphenyl)methyl]-N-(2-{4-[(prop-2-yn-1-yl)sulfamoyl]phenyl}ethyl)-2-(thiophen-3-yl)acetamide', 'N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide', 'YQ128', 'YQ128', '2454246-18-3']	544.125727	4.181250000000004	both	mcebio	pluskal_mce_1D1_C11_id
BPFUIWLQXNPZHI-UHFFFAOYSA-N	BPFUIWLQXNPZHI	CON=CNC(=O)c1c(C)cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1	CO/N=C/NC(=O)c1c(C)cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1	Fluxametamide	['Fluxametamide', '928783-29-3', '4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide', '4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[(methoxyamino)methylene]-2-methylbenzamide', '4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-((methoxyamino)methylene)-2-methylbenzamide', '4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-methoxyiminomethyl]-2-methylbenzamide', 'SCHEMBL120159', 'SCHEMBL14867207', 'CHEBI:87552', 'EX-A6215', 'MFCD31692349', 'AKOS037649417', 'AKOS040733179', 'BS-18251', 'HY-108690', 'CS-0029830', 'Fluxametamide', 'Fluxametamide', '928783-29-3']	473.052081	4.984680000000003	negative	mcebio	pluskal_mce_1D1_C11_id
OTTOCUYGSZUQOI-UHFFFAOYSA-N	OTTOCUYGSZUQOI	CCOc1c2cc[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1	CCOc1c2cc[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1	LRRK2 inhibitor 1	['LRRK2 inhibitor 1', '1802525-61-6', 'CHEMBL4794578', '[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone', 'SCHEMBL16982511', 'BDBM50558874', 'AKOS040733621', 'MS-26705', 'HY-111493', 'CS-0042255', 'LRRK2 inhibitor 1', 'LRRK2 inhibitor 1', '1802525-61-6']	397.175004	0.4120300000000003	positive	mcebio	pluskal_mce_1D1_C11_id
OXSCPDKUZWPWFR-UHFFFAOYSA-N	OXSCPDKUZWPWFR	COc1cc2c(cc1)[nH]c(C(=O)N1CCC(CC(C)(C)O)CC1)c2	COc1cc2c(cc1)[nH]c(C(=O)N1CCC(CC(C)(C)O)CC1)c2	ASP-9521	['ASP-9521', '1126084-37-4', 'ASP9521', 'ASP 9521', 'CHEMBL4513510', 'AA79G37CPR', '(4-(2-Hydroxy-2-methylpropyl)piperidin-1-yl)(5-methoxy-1H-indol-2-yl)methanone', '1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-2-methylpropan-2-ol', '(4-(2-Hydroxy-2-methylpropyl)-1-piperidinyl)(5-methoxy-1H-indol-2-yl)methanone', '(4-(2-hydroxy-2-methylpropyl)piperidin-1-yl)(5-methoxy-1H-indol-2-yl)methanone.', 'Methanone, (4-(2-hydroxy-2-methylpropyl)-1-piperidinyl)(5-methoxy-1H-indol-2-yl)-', '[4-(2-Hydroxy-2-methylpropyl)-1-piperidinyl](5-methoxy-1H-indol-2-yl)methanone', 'UNII-AA79G37CPR', 'SCHEMBL3099404', 'OXSCPDKUZWPWFR-UHFFFAOYSA-N', 'BCP20729', 'BVB08437', 'BDBM50509767', 's6749', 'AKOS032962873', 'CS-6921', 'AS-55988', 'CID 25210792', 'HY-19903', 'A11900', 'ASP9521;  ASP 9521; AKR1C3 inhibitor ; 17HSD5 inhibitor', '[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone', '1-{1-[(5-methoxy-1h-indol-2-yl)carbonyl] piperidin-4-yl}-2-methylpropan-2-ol', 'A14412', '4-(2-Hydroxy-2-methylpropyl)piperidino(5-methoxy-1H-indole-2-yl)methanone', 'ASP-9521', 'ASP-9521', '1126084-37-4']	330.194343	2.24416	positive	mcebio	pluskal_mce_1D1_C11_id
BBMULGJBVDDDNI-OWKLGTHSSA-N	BBMULGJBVDDDNI	CCC(C(=O)C(C)C(O)C(C)CCc1c(C(=O)O)c(O)c(C)cc1)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C	CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C	lasalocid	"['lasalocid', 'Lasalocid A', '25999-31-9', 'Lasalocide', 'Antibiotic X 537A', 'Lasalocido', 'Lasalocidum', 'Lasalocide A', 'Ionophore X 537A', 'X 537A', 'Ro 2-2985', 'UNII-W7V2ZZ2FWB', 'Lasalocide [INN-French]', 'Lasalocidum [INN-Latin]', 'W7V2ZZ2FWB', 'Lasalocido [INN-Spanish]', 'EINECS 247-401-9', 'X-537A', 'NSC 243048', 'Ro-22985', 'NSC-243048', 'RO-2-2985', 'DTXSID9048485', 'CHEBI:92181', 'NSC243048', '6-(7-(5-Ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-', 'Benzoic acid, 6-((3R,4S,5S,7R)-7-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-', 'Benzoic acid, 6-(7(R)-(5(S)-Ethyl-5-(5(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furanyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-', 'Benzoic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-, (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-', 'Lasalocide (INN-French)', 'Lasalocidum (INN-Latin)', 'Lasalocido (INN-Spanish)', 'LASALOCID (MART.)', 'LASALOCID [MART.]', '2,3-Cresotic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-, (-)-', '6-(7(R)-(5(S)-Ethyl-5-(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2,3-cresotic acid', 'Bovatec R', 'Antibiotic X 537', '6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-benzoic acid', '6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid', '6-{7-[(5S)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methylperhydro-2H-pyran-2-yl)-5-ethyl-3-methyloxolan-2-yl](4S,5S,3R,7R)-4-hydroxy-3,5-dimethyl-6-oxononyl}-2-hydroxy-3-methylbenzoic acid', 'NSC243046', 'Lasalocid [USAN:INN:BAN]', 'Lasalocid-A', 'Crystalyx Iono-Lyx', '6-((3R,4S,5S,7R)-7-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid', '6-[7(R)-[5(S)-Ethyl-5-(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl]-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl]-2,3-cresotic acid', 'Ionophore X-537A', 'Antibiotic X-537A', 'LASALOCID [INN]', 'Lasalocid-A;Ionophore X-537A;Antibiotic X-537A', 'Lasalocid (USAN/INN)', 'LASALOCID [USAN]', '25999-20-6', 'Prestwick0_000828', 'Prestwick1_000828', 'Prestwick2_000828', 'Prestwick3_000828', 'LASALOCID A [MI]', 'Lasalocid (X 537 A)', 'BSPBio_000755', '6-(7(R)-(5(S)-Ethyl-5-(5(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2,3-cresotic acid', ""MoorMan's Cattle Minerals BT"", 'SCHEMBL259623', 'SPBio_002676', 'LASALOCID [GREEN BOOK]', 'BPBio1_000831', 'CHEMBL145347', 'MEGxm0_000441', 'DTXCID5028459', 'ACon0_000529', 'ACon1_002071', 'BBMULGJBVDDDNI-OWKLGTHSSA-N', 'HY-B1071', 'LMPK09000002', 'AKOS030526123', 'CS-4627', 'DB11423', 'NCGC00179860-02', '(2R-(2alpha(2S*(3R*,4S*,5S*,7R*)3S*,5S*),5alpha,6beta))-6-(7-(5-Ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-3-methylsalicylic acid', 'Benzoic acid,6-[7-[5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-, [2R-[2a[2S*(3R*,4S*,5S*,7R*),3S*,5S*],5a,6b]]-', 'NS00011831', 'D04671', 'F85230', 'A919355', 'J-016218', 'Q3827314', 'Purina Sugar Mag Block 1440 BVT Medicated Mineral Block', '(1S,9S)-1,5:6,9-Dianhydro-9-[(3R,5S,6S,7R)-9-(2-carboxy-3-hydroxy-4-methylphenyl)-6-hydroxy-5,7-dimethyl-4-oxononan-3-yl]-3,4,7,8-tetradeoxy-6-ethyl-2-C-ethyl-1,8-dimethyl-D-galacto-nonitol', '6-[(3R, 4S, 5S, 7R)-7-[(2S, 3S, 5S)-5-ethyl-5-[(2R, 5R, 6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3, 5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid', '6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-4-hydroxy-3,5-dimethyl-6-oxo-nonyl]-2-hydroxy-3-methyl-benzoic acid', '6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid', 'Avatec, Bovatec 150 FP, Bovatec 68 Type A Medicated Article, Bovatec 91, Bovatec Liquid 20 (liquid Type A Article)', 'D-galacto-Nonitol, 1,5:6,9-dianhydro-9-C-[(1R,3S,4S,5R)-7-(2-carboxy-3-hydroxy-4-methylphenyl)-1-ethyl-4-hydroxy-3,5-dimethyl-2-oxoheptyl]-3,4,7,8-tetradeoxy-2,6-di-C-ethyl-8-methyl-1-C-methyl-, (1S,9 S)-', 'NCGC00179860-02!6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid', 'Antibiotic X-537A;Lasalocid-A;X-537A;Ionophore X-537A', 'Lasalocid (sodium)', 'Lasalocid sodium', 'Bovatec', 'Avatec', 'Lasalocid A sodium salt', 'Lasalocid A Sodium', 'Lasalocid sodium salt', 'Sodium lasalocid', 'Sodium lasalocid A', 'Bovatec 150FP', 'Lasalocid A monosodium salt', 'MT 2007', 'Lascaloid', 'MLS001304052', 'W2S5C71Y3G', 'DTXSID9045895', 'SMR000538906', 'MT2007', 'sodium;6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate', 'Bovate 20', 'NSC-243046', 'UNII-W2S5C71Y3G', 'lasalocid-Na', 'Lasalocid-A sodium', 'NCGC00095029-01', 'EINECS 247-400-3', 'CAS-25999-20-6', 'NSC 243046', 'Ro 2-2985 sodium', 'Ionophore X-537A sodium', 'Antibiotic X-537A sodium', 'MLS001173429', 'MLS001334026', 'MLS001334027', 'MLS006011597', 'CHEMBL1489769', 'DTXCID7025895', 'SCHEMBL23673240', 'BDBM79589', 'CHEBI:91848', 'cid_6426773', 'HY-B1071A', 'LASALOCID SODIUM [MART.]', 'Lasalocid-A (sodium);Ionophore X-537A (sodium);Antibiotic X-537A (sodium)', 'HMS2097F17', 'HMS2235P08', 'NP167', 'sodium 6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate', 'Tox21_111396', 'MFCD00078065', 'LASALOCID SODIUM [GREEN BOOK]', 'AKOS025311506', 'CS-5930', '6-(7-(5-Ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid monosodium salt, (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-', 'Antibiotic X-537A sodiumLasalocid-A sodium', 'Lasalocid A sodium 100 microg/mL in Methanol', 'Lasalocid A sodium 100 microg/mL in Acetonitrile', 'J-016217', 'Q27292230', 'Z3244526045', 'Lasalocid-A sodium; Ionophore X-537A sodium; Antibiotic X-537A', '2,3-Cresotic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-, monosodium salt. (-)-', 'Benzoic acid, 6-((3R,4S,5S,7R)-7-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-, monosodium salt', 'BENZOIC ACID, 6-((3R,4S,5S,7R)-7-((2S,3S,5S)-5-ETHYL-5-((2R,5R,6S)-5-ETHYLTETRAHYDRO-5-HYDROXY-6-METHYL-2H-PYRAN-2-YL)TETRAHYDRO-3-METHYL-2-FURANYL)-4-HYDROXY-3,5-DIMETHYL-6-OXONONYL)-2-HYDROXY-3-METHYL-, SODIUM SALT (1:1)', 'Benzoic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-, monosodium salt, (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-', 'Benzoic acid,6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methy', 'sodium (1S,9S)-1,5:6,9-dianhydro-9-[(3R,5S,6S,7R)-9-(2-carboxylato-3-hydroxy-4-methylphenyl)-6-hydroxy-5,7-dimethyl-4-oxononan-3-yl]-3,4,7,8-tetradeoxy-6-ethyl-2-C-ethyl-1,8-dimethyl-D-galacto-nonitol', 'Lasalocid-A (sodium); Ionophore X-537A (sodium); Antibiotic X-537A (sodium)', 'lasalocid', 'Lasalocid (sodium)', '25999-20-6']"	590.381869	5.215680000000006	both	mcebio	pluskal_mce_1D1_C11_id
KEECCEWTUVWFCV-UHFFFAOYSA-N	KEECCEWTUVWFCV	CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1	CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1	N-Acetylprocainamide	"['N-Acetylprocainamide', 'Acecainide', '32795-44-1', 'NAPA', 'Acekainid', 'Acecainida', 'Acecainidum', 'N-Acetyloprokainamid', 'Acetylprocainamide', 'Acecainide [INN]', ""4'-((2-(Diethylamino)ethyl)carbamoyl)acetanilide"", 'N-Acetylprocaine amide', 'Acecainide;NAPA', 'Benzamide, 4-(acetylamino)-N-(2-(diethylamino)ethyl)-', '4-acetamido-N-[2-(diethylamino)ethyl]benzamide', 'N-acetylnovocainamide', 'n-acetyl-procainamide', 'CHEBI:60728', 'Acetylprocainamide, n-', 'N-[2-(diethylamino)ethyl]-4-acetamidobenzamide', 'CHEMBL1097', 'MLS000069490', '910Q707V6F', ""ACETANILIDE, 4'-((2-(DIETHYLAMINO)ETHYL)CARBAMOYL)-"", 'SMR000059070', 'Acekainid [Polish]', 'Acecainidum [INN-Latin]', 'Acecainida [INN-Spanish]', 'N-Acetyloprokainamid [Polish]', '4-Acetamido-N-(2-(diethylamino)ethyl)benzamide', 'BRN 2868559', 'UNII-910Q707V6F', 'Procainamide-N-acetyl', 'N-Acetyl Procainamide', 'ACECAINIDE [MI]', 'Opera_ID_1541', 'Spectrum3_001843', 'Lopac-A-5909', 'Epitope ID:140121', 'ACECAINIDE [WHO-DD]', 'Lopac0_000009', 'BSPBio_003226', 'MLS001146871', 'SCHEMBL156943', 'N-Acetylprocainamide, >=99%', 'DTXSID6048414', 'KBio3_002726', 'HMS2232G18', 'HMS3372E09', 'BCP26213', 'HY-B1109', 'BDBM50151860', 'AKOS016614968', 'N-ACETYL PROCAINAMIDE(<30%)', 'CCG-204105', 'CS-4707', 'SDCCGSBI-0049998.P003', 'NCGC00015072-01', 'NCGC00015072-02', 'NCGC00015072-03', 'NCGC00015072-04', 'NCGC00015072-05', 'NCGC00015072-06', 'NCGC00015072-07', 'NCGC00015072-13', 'NCGC00023226-03', 'NCGC00023226-04', 'AS-57414', 'SBI-0049998.P002', '1ST174444', 'N-Acetylprocainamide 1.0 mg/ml in Methanol', 'FT-0639052', 'NS00008609', 'F85241', 'AB00384286_20', 'EN300-6492978', '4-Acetylamino-N-(2-diethylamino-ethyl)-benzamide', 'A905428', 'J-018880', 'Q4726688', '4-(Acetylamino)-N-[2-(diethylamino)ethyl]benzamide #', 'BRD-K07753030-003-01-0', 'BRD-K07753030-003-11-9', 'Z26393212', 'N-(4-{[2-(diethylamino)ethyl]carbamoyl}phenyl)ethanimidic acid', 'DB-048268', 'Acecainide; NAPA', 'N-Acetylprocainamide', 'N-Acetylprocainamide', '32795-44-1']"	277.179027	1.2812799999999998	positive	mcebio	pluskal_mce_1D1_C11_id
IMWZZHHPURKASS-UHFFFAOYSA-N	IMWZZHHPURKASS	Cc1cc(C)cc(OCC2CNC(=O)O2)c1	Cc1cc(C)cc(OCC2CNC(=O)O2)c1	METAXALONE	['METAXALONE', '1665-48-1', 'Skelaxin', 'Zorane', 'Methaxalonum', 'Metaxalon', 'Methoxolone', '5-((3,5-Dimethylphenoxy)methyl)oxazolidin-2-one', 'Metazolone', 'Metazalone', 'AHR-438', 'Metaxolone', '2-Oxazolidinone, 5-[(3,5-dimethylphenoxy)methyl]-', 'Metaxalonum [Latin]', 'Metassalone [DCIT]', 'AHR 438', 'Metaxalonum [INN-Latin]', 'Metassalone', 'Metaxalona [INN-Spanish]', 'Metaxalonum', 'Flexura', 'Metaxalona', '5-[(3,5-Dimethylphenoxy)methyl]-1,3-oxazolidin-2-one', 'NSC 170959', '5-(3,5-Xyloloxymethyl)oxazolidin-2-one', 'CL 39,148', '5-[(3,5-Xylyloxy)methyl]-2-oxazolidinone', '2-Oxazolidinone, 5-((3,5-xylyloxy)methyl)-', 'HSDB 3236', '5-((3,5-Dimethylphenoxy)methyl)-2-oxazolidinone', '5-((3,5-Xylyloxy)methyl)-2-oxazolidinone', 'EINECS 216-777-6', 'UNII-1NMA9J598Y', 'NSC170959', 'NSC-170959', 'BRN 0884592', '1NMA9J598Y', 'DTXSID3023269', '2-Oxazolidinone, 5-((3,5-dimethylphenoxy)methyl)-', 'MFCD00867700', '5-[(3,5-dimethylphenoxy)methyl]oxazolidin-2-one', '5-(3,5-dimethylphenoxymethyl)-1,3-oxazolidin-2-one', 'MLS003106749', 'CHEBI:6797', 'DTXCID103269', '5-[(3,5-Dimethylphenoxy)methyl]-2-oxazolidinone', 'Metaxalonum (Latin)', 'NCGC00095116-01', 'Metaxalonum (INN-Latin)', 'Metaxalona (INN-Spanish)', '2-Oxazolidinone, 5-[(3,5-xylyloxy)methyl]-', '5-(3,5-dimethylphenoxymethyl)-2-oxazolidinone', 'METAXALONE (MART.)', 'METAXALONE [MART.]', 'METAXALONE (USP-RS)', 'METAXALONE [USP-RS]', 'Metaxalona [Spanish]', 'METAXALONE (USP MONOGRAPH)', 'METAXALONE [USP MONOGRAPH]', 'CAS-1665-48-1', 'Metaxalone [USAN:INN:BAN]', 'SR-05000001978', '5-((3,5-Dimethylphenoxy)methyl)-1,3-oxazolidin-2-one', 'AHR438', 'metaxalone tablet', '.meta.Xalone', '.meta.Zalone', '.meta.Zolone', '.meta.Xalon', 'Skelaxin (TN)', 'Spectrum_001741', 'METAXALONE [MI]', 'SpecPlus_000656', 'Metaxalone (USP/INN)', 'METAXALONE [INN]', 'Spectrum2_000548', 'Spectrum3_001666', 'Spectrum4_000612', 'Spectrum5_001685', 'METAXALONE [HSDB]', 'METAXALONE [USAN]', 'METAXALONE [VANDF]', 'METAXALONE [WHO-DD]', 'Oprea1_438855', 'SCHEMBL34908', 'BSPBio_003451', 'KBioGR_001164', 'KBioSS_002221', 'DivK1c_006752', 'SPECTRUM1504229', 'SPBio_000595', 'GTPL7609', 'CHEMBL1079604', 'METAXALONE [ORANGE BOOK]', 'Metaxalone, >=98% (HPLC)', 'KBio1_001696', 'KBio2_002221', 'KBio2_004789', 'KBio2_007357', 'KBio3_002671', 'HMS1922H07', 'HMS2093C22', 'Pharmakon1600-01504229', 'BCP28377', 'HY-B0678', 'Tox21_111428', 'WLN: T5MVOTJ D1OR C1 E1', '2-Oxazolidinone,5-xylyloxy)methyl]-', 'CCG-39592', 'NSC758703', 's3730', 'AKOS009035315', 'Tox21_111428_1', 'DB00660', 'FS-3218', 'NSC-758703', 'NCGC00095116-02', 'NCGC00095116-03', 'NCGC00095116-05', 'SMR001821638', 'SY052772', 'SBI-0052859.P002', '2-Oxazolidinone,5-dimethylphenoxy)methyl]-', 'AM20060525', 'FT-0603568', 'M2578', 'NS00000535', '5-(3,5-dimethylphenoxy)methyl-2-oxazolidinone', 'C07934', 'D00773', 'EN300-119839', 'AB00053284_04', 'A810747', 'J-010295', 'Q6823309', 'SR-05000001978-1', 'SR-05000001978-3', 'BRD-A94709349-001-02-6', 'BRD-A94709349-001-03-4', 'Z106952910', '5-[(3,5-Dimethylphenoxy)methyl]-1,3-oxazolidin-2-one #', '5-{[(3,5-dimethylphenyl)oxy]methyl}-1,3-oxazolidin-2-one', 'Metaxalone, United States Pharmacopeia (USP) Reference Standard', 'STL450994', 'STL451511', 'DB-043656', '5-[(3,5-dimethylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-ol', 'AHR438; NSC170959', 'METAXALONE', 'Metaxalone', '1665-48-1']	221.105193	1.21881	missing	mcebio	pluskal_mce_1D1_C11_id
COXVTLYNGOIATD-UHFFFAOYSA-N	COXVTLYNGOIATD	Cc1c(N=Nc2c(O)c3c(cc2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3N)ccc(-c2cc(C)c(N=Nc3c(O)c4c(cc3)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4N)cc2)c1	Cc1c(N=Nc2c(O)c3c(cc2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3N)ccc(-c2cc(C)c(N=Nc3c(O)c4c(cc3)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4N)cc2)c1	Evans blue free acid	"['Evans blue free acid', 'Azovan Blue', '6968-33-8', 'D56DN867MV', 'NSC-65849', 'UNII-D56DN867MV', 'Evans Blue (Tetrasodium salt)', 'NSC65849', 'Diazobleu', 'Evablin', 'NSC 65849', 'C.I. Direct Blue 53 (Tetrasodium salt)', 'Diamine Sky Blue FF', 'C.I. DIRECT BLUE 53', 'NSC8680', ""1,3-Naphthalenedisulfonic acid, 6,6'-((3,3'-dimethyl(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(4-amino-5-hydroxy-"", '4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid', 'NSC 8680', 'NCGC00181162-01', 'T1824', 'T 1824', 'T-1824', 'Evans blue acid', ""1,3-Naphthalenedisulfonic acid, 6,6'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-amino-5-hydroxy-"", 'Evans blue free acid form', 'CHEMBL1015', 'C.I. Direct Blue 53 parent', 'CHEMBL1607905', 'DTXSID1048253', 'SCHEMBL14533441', 'SCHEMBL16572423', 'CHEBI:87634', 'C.I. Direct Blue 53 (free acid)', 'NCI60_020578', 'NCI60_041924', 'PD013750', 'Q27159790', ""1, 6,6'-[(3,3'-dimethyl [1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-amino-5-hydroxy-"", ""1,3-NAPHTHALENEDISULFONIC ACID, 6,6'-((3,3'-DIMETHYL(1,1'-BIPHENYL)-4,4'-DIYL)BIS(2,1-DIAZENEDIYL))BIS(4-AMINO-5-HYDROXY-"", ""1,3-NAPHTHALENEDISULFONIC ACID, 6,6'-((3,3'-DIMETHYL(1,1'-BIPHENYL)-4,4'-DIYL)DIAZO)BIS(4-AMINO-5-HYDROXY-"", '4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid', '4-amino-6-[4-[4-[(8-amino-1-hydroxy-5,7-disulfo-2-naphthyl)azo]-3-methyl-phenyl]-2-methyl-phenyl]azo-5-hydroxy-naphthalene-1,3-disulfonic acid', ""6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)"", 'IZ8', 'evans blue', '314-13-6', 'Direct Blue 53; C.I. 23860', 'Evans blue free acid', 'Evans Blue', '314-13-6']"	872.054634	1.683240000000001	missing	mcebio	pluskal_mce_1D1_C11_id
WGZOTBUYUFBEPZ-UHFFFAOYSA-N	WGZOTBUYUFBEPZ	Cc1nc(-c2c(-c3cc4c(cc3)OCO4)nc(C(C)(C)C)[nH]2)ccc1	Cc1nc(-c2c(-c3cc4c(cc3)OCO4)nc(C(C)(C)C)[nH]2)ccc1	694433-59-5	['694433-59-5', 'SB-505124', 'SB505124', '2-(4-(benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine', 'SB 505124', 'C20H21N3O2', 'TGF-beta RI Inhibitor III', '2-(4-(benzo[d][1,3]dioxol-5-yl)-2-(tert-butyl)-1H-imidazol-5-yl)-6-methylpyridine', 'CHEMBL226838', '2-(5-benzo[1,3]dioxol-5-yl-2-tert-butyl-3h-imidazol-4-yl)-6-methylpyridine', '2-(5-(benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-4-yl)-6-methylpyridine', '2-[4-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine', 'SB-505124 hydrochloride hydrate', 'tgf-? RI inhibitor III', '2-[4-(1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine', 'MLS006010969', 'SCHEMBL373422', 'GTPL6049', 'DTXSID50431926', 'EX-A217', 'CHEBI:100922', 'BCPP000071', 'HMS3655F08', 'BCP22718', 'BDBM50298220', 'MFCD20926329', 's2186', 'AKOS024457513', 'CCG-267861', 'CS-1582', 'SB19487', 'NCGC00165889-01', 'NCGC00165889-02', 'AC-27412', 'AS-74679', 'HY-13521', 'SMR004702773', 'BCP0726000127', 'B6056', 'SW219461-1', 'A866835', 'Q27088976', '2-(5-(Benzo[d][1,3]dioxol-5-yl)-2-(tert-butyl)-1H-imidazol-4-yl)-6-methylpyridine', '2-[4-(1,3-benzodioxol-5-yl)-2-(1,1-dimethylethyl)-1H-imidazol-5-yl]-6-methyl-pyridin', '2-[4-(1,3-Benzodioxol-5-yl)-2-(1,1-dimethylethyl)-1H-imidazol-5-yl]-6-methyl-pyridine', '2-(5-Benzo[1,3]dioxol-5-yl-2-tert-butyl-3H-imidazol-4-yl)-6-methylpyridine  hydrate  hydrochloride', '694433-59-5', 'SB-505124', '694433-59-5']	335.163377	2.6790400000000005	positive	mcebio	pluskal_mce_1D1_C12_id
WCCYEJYTLNWYCC-UHFFFAOYSA-N	WCCYEJYTLNWYCC	O=Nc1c(-c2c(O)[nH]c3c2cc(I)cc3)[nH]c2ccccc12	O=Nc1c(-c2c(O)[nH]c3c2cc(I)cc3)[nH]c2ccccc12	5-iodo-Indirubin-3'-monoxime	"[""5-iodo-Indirubin-3'-monoxime"", '331467-03-9', 'CHEMBL337300', '5-iodo-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol', 'cmpd 15', 'K00192', ""5-Iodoindirubin-3'-monoxime"", 'CHEMBL411645', 'SCHEMBL3854117', 'SCHEMBL16985020', 'BDBM618481', 'HMS3229H03', 'BDBM50005298', 'HSCI1_000149', 'NSC717830', 'AKOS040732334', 'US11759530, Compound Table1.4', 'NSC-717830', 'MS-26881', 'NCI60_040634', 'PD127587', 'PD130470', 'HY-111930', 'CS-0094095', '(3Z)-3-[(3E)-3-hydroxyiminoindolin-2-ylidene]-5-iodo-indolin-2-one', '3-[3-(Hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-5-iodo-1,3-dihydro-2H-indol-2-one', ""5-iodo-Indirubin-3'-monoxime"", ""5-Iodo-indirubin-3'-monoxime"", '331467-03-9']"	402.981775	2.94442	both	mcebio	pluskal_mce_1D1_C12_id
MWRBNPKJOOWZPW-NYVOMTAGSA-N	MWRBNPKJOOWZPW	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine	['1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine', '4004-05-1', 'DOPE', 'PE(18:1(9Z)/18:1(9Z))', '1,2-Dioleoyl-sn-gl', 'DOPE, l-', 'JNP6V6AI0U', 'DOPE, R-', '1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine', 'GPEtn(18:1/18:1)', 'GPEtn(18:1n9/18:1n9)', 'GPEtn(18:1w9/18:1w9)', 'PE(18:1/18:1)', '9-Octadecenoic acid (9Z)-,(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediylester', 'Phophatidylethanolamine(18:1n9/18:1n9)', 'Phophatidylethanolamine(18:1w9/18:1w9)', '2-Aminoethyl (R)-2,3-Bis(oleoyloxy)propyl Hydrogen Phosphate', 'Olein, 1,2-di-, 2-aminoethyl hydrogen phosphate, L-', '(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dioleate', '(Z)-(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dioleate', 'Ethanol, 2-amino-, dihydrogen phosphate (ester), monoester with 1,2-diolein, L-', '9-Octadecenoic acid (Z)-, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, (R)-', 'L-alpha-Phosphatidylethanolamine, dioleoyl', 'DOPEDOPE', 'UNII-JNP6V6AI0U', 'SCHEMBL25038', 'CHEBI:84839', 'DTXSID601029609', 'LMGP02010052', 'AKOS024418762', 'AS-74734', 'BP-25709', '1,2-dioleoyl-sn-glycerophosphoethanolamine', 'HY-112005', 'CS-0042337', 'D4251', '1,2-dioleoyl-rac-glycero-3-phosphoethanolamine', 'H11535', 'Q21079469', '1,2-Dioleoyl-sn-glycero-3-phosphatidylethanolamine (DOPE)', '1,2-di-[(9Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine', '(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyldioleate', '(2R)-1-[(2-azaniumylethyl phosphonato)oxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate', '(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate', '(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate', '[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate', 'MFCD16621009', '1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine', '1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine', '4004-05-1']	743.546505	11.60869999999999	missing	mcebio	pluskal_mce_1D1_C12_id
ZDBWLRLGUBSLPG-FDHYQTMZSA-N	ZDBWLRLGUBSLPG	COc1c(OC)cc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1	COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1	SAFit2	['SAFit2', '1643125-33-0', 'CHEMBL3623630', '(S)-((R)-3-(3,4-Dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl) 1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxylate', '[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate', 'SCHEMBL19719538', 'GTPL11482', 'DTXSID001337260', '(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate', 'BDBM50125330', 'AKOS040742606', 'AT36969', 'compound 2 [PMID: 25436518]', 'MS-31483', 'HY-102080', 'CS-0022959', '(1R)-3-(3,4-Dimethoxyphenyl)-1-[3-[2-(4-morpholinyl)ethoxy]phenyl]propyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-piperidinecarboxylate', 'A17104', 'SAFit2', 'SAFit2', '1643125-33-0']	802.440446	4.464310000000006	positive	mcebio	pluskal_mce_1D1_C12_id
RFDVEAHRRMEOHK-UHFFFAOYSA-N	RFDVEAHRRMEOHK	Cc1noc(C)c1-c1cc(C(O)c2cnccc2)cc(O)c1	Cc1noc(C)c1-c1cc(C(O)c2cnccc2)cc(O)c1	OXFBD04	['OXFBD04', '2231747-03-6', 'CHEMBL4129171', '3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(pyridin-3-yl)methyl]phenol', '3-(3,5-Dimethyl-4-isoxazolyl)-5-[hydroxy(3-pyridyl)methyl]phenol', 'BDBM50273645', 'MFCD32174354', 'AKOS040733940', 'MS-24246', 'SY292571', 'HY-135236', 'CS-0110131', 'F94442', 'OXFBD04', 'OXFBD04', '2231747-03-6']	296.116092	2.07947	both	mcebio	pluskal_mce_1D1_C12_id
OLTRRVUORWPRGF-UHFFFAOYSA-N	OLTRRVUORWPRGF	CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1	CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1	MMP-9-IN-1	['MMP-9-IN-1', '502887-71-0', 'N-(4-(Difluoromethoxy)phenyl)-2-((6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)thio)acetamide', 'SMR000062526', 'MMP9-IN-1', 'MLS000048818', 'CHEMBL1409442', 'N-[4-(difluoromethoxy)phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide', 'OUN87710', 'MLS002636946', 'MMP-9-IN1', 'SCHEMBL20510540', 'BDBM89620', 'cid_2407875', 'CHEBI:156264', 'OLTRRVUORWPRGF-UHFFFAOYSA-N', 'HMS2343B21', 'ABM-7710', 'BCP32608', 'EX-A3620', 'BDBM50546206', 'MFCD09276885', 'OUN 87710', 'OUN-87710', 'AKOS034464345', 'N-[4-(difluoromethoxy)phenyl]-2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide', 'BS-16902', 'HY-135232', 'CS-0110110', 'S0769', 'D81517', 'Z56897499', 'N-[4-(difluoromethoxy)phenyl]-2-[(4-keto-6-propyl-1H-pyrimidin-2-yl)thio]acetamide', 'N-[4-(difluoromethoxy)phenyl]-2-[(4-oxo-6-propyl-1h-pyrimidin-2-yl)sulfanyl]-acetamide', 'N-[4-(difluoromethoxy)phenyl]-2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)thio]acetamide', 'N-[4-(difluoromethoxy)phenyl]-2-[(4-oxo-6-propyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetamide', 'N-[4-[bis(fluoranyl)methoxy]phenyl]-2-[(4-oxidanylidene-6-propyl-1H-pyrimidin-2-yl)sulfanyl]ethanamide', 'MMP-9-IN-1', 'MMP-9-IN-1', '502887-71-0']	369.095869	2.9487500000000004	both	mcebio	pluskal_mce_1D1_C12_id
BFYIZQONLCFLEV-DAELLWKTSA-N	BFYIZQONLCFLEV	C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12	C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12	EXEMESTANE	['EXEMESTANE', '107868-30-4', 'Aromasin', '6-Methyleneandrosta-1,4-diene-3,17-dione', 'Aromasine', 'Exemestano', 'Exemestanum', 'Fce 24304', 'FCE-24304', 'Exemestanum [INN-Latin]', '6-Methylene-androsta-1,4-diene-3,17-dione', 'Exemestano [INN-Spanish]', 'Androsta-1,4-diene-3,17-dione, 6-methylene-', 'FCE24304', 'PNU-155971', 'HSDB 7463', 'UNII-NY22HMQ4BX', 'NY22HMQ4BX', 'C20H24O2', 'CCRIS 9351', 'CHEBI:4953', 'DTXSID5023037', 'Exemestane (Standard)', 'NSC713563', 'NSC-758907', 'PNU 155971', 'Exemestane(FCE 24304)', 'DTXCID003037', '(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dione', '(8R,9S,10R,13S,14S)-10,13-Dimethyl-6-methylene-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17(10H,14H)-dione', 'Aromasil', 'NSC 758907', '(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione', 'EXE', 'Exemestanum (INN-Latin)', 'Exemestano (INN-Spanish)', 'EXEMESTANE (MART.)', 'EXEMESTANE [MART.]', 'EXEMESTANE (USP-RS)', 'EXEMESTANE [USP-RS]', '6-methylideneandrosta-1,4-diene-3,17-dione', 'examestane', 'EXEMESTANE (EP MONOGRAPH)', 'EXEMESTANE [EP MONOGRAPH]', 'Exemestane [USAN:INN:BAN]', 'EXEMESTANE (USP MONOGRAPH)', 'EXEMESTANE [USP MONOGRAPH]', 'Nikidess', '(8alpha,10alpha,13alpha)-6-Methylideneandrosta-1,4-Diene-3,17-Dione', 'Aromasin (TN)', 'SMR000466314', 'CAS-107868-30-4', 'Curator_000009', 'Exemestane (JAN/USP/INN)', 'NCGC00095289-01', 'Androsta-1,4-diene-3,17-dione, 6-methylene-; 6-Methyleneandrosta-1,4-diene-3,17-dione; Aromasil; Aromasin; Exemestane; FCE 24304', 'Exemestane [INN]', 'Exemestane; aromasin', 'Exemestane, Aromasin', 'EXEMESTANE [MI]', 'EXEMESTANE [JAN]', 'EXEMESTANE [HSDB]', 'EXEMESTANE [USAN]', 'EXEMESTANE [VANDF]', 'SCHEMBL6215', 'Aromasin (Pharmacia Upjohn)', 'EXEMESTANE [WHO-DD]', 'MLS000759419', 'MLS001424062', 'GTPL7073', '6-Methylenandrosta-1,17-dione', 'CHEMBL1200374', 'EXEMESTANE [ORANGE BOOK]', 'Exemestane, >=98% (HPLC)', 'L02BG06', 'BFYIZQONLCFLEV-DAELLWKTSA-N', 'BCPP000235', 'HMS2051J04', 'HMS3713H12', 'BCP23353', 'Tox21_111499', 'BDBM50398447', 'HY-13632R', 'MFCD00866994', 'PNU155971', 's1196', 'AKOS015840113', 'AKOS015895161', 'Tox21_111499_1', 'AC-2171', 'BCP9000676', 'CCG-100995', 'CS-1766', 'DB00990', 'KS-5136', 'NC00245', 'NSC-713563', 'NCGC00271596-03', '6-methylenandrost-1,4-dien-3,17-dione', 'AS-31053', 'CPD000466314', 'HY-13632', 'BCP0726000226', '6-Methylen-androst-1,4-diene-3,17-dione', 'CS-0694867', 'E0941', 'NS00000304', 'C08162', 'D00963', 'AB00639936-06', 'AB00639936-08', 'AB00639936-09', 'AB00639936-10', 'AB00639936_11', 'A801772', 'Q418819', 'SR-01000759393', 'SR-01000759393-4', 'BRD-K33425534-001-12-5', 'Exemestane, European Pharmacopoeia (EP) Reference Standard', 'Exemestane, United States Pharmacopeia (USP) Reference Standard', 'Exemestane, Pharmaceutical Secondary Standard; Certified Reference Material', 'Exemestane for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1S,2R,10R,11S,15S)-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,14-dione', 'EXM', 'FCE 24304; EXE', 'EXEMESTANE', 'Exemestane', '107868-30-4']	296.17763	4.029500000000003	missing	mcebio	pluskal_mce_1D1_C12_id
WHHMECUDUQRPJT-QFIPXVFZSA-N	WHHMECUDUQRPJT	NC(=O)c1cc(F)c(Oc2ccc(CN3CCCC3c3cc(F)ccc3)cc2)cc1	NC(=O)c1cc(F)c(Oc2ccc(CN3CCC[C@H]3c3cc(F)ccc3)cc2)cc1	LY2444296	['LY2444296', 'FP3FBZ', '1346133-11-6', 'CHEMBL1921845', '(S)-3-fluoro-4-(4-((2-(3-fluorophenyl)pyrrolidin-1-yl)methyl)phenoxy)benzamide', 'SCHEMBL20202216', 'AMY23742', 'EX-A3175', 'BDBM50358169', 'ZB1615', 'AKOS032947080', 'AC-36350', 'BS-51980', 'HY-135230', 'CS-0110108', '(s)3-fluoro-4-(4((2(3-fluorophenyl)pyrrolidin-1-yl)methyl)phenoxy)benzamide', '3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide', 'LY2444296', 'LY2444296', '1346133-11-6']	408.164934	4.104150000000003	positive	mcebio	pluskal_mce_1D1_C12_id
SZBGQDXLNMELTB-UHFFFAOYSA-N	SZBGQDXLNMELTB	CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	Taladegib	['Taladegib', '1258861-20-9', 'LY2940680', 'LY-2940680', '4-Fluoro-N-methyl-N-(1-(4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide', 'LY 2940680', 'QY8BWX1LJ5', 'LY-2940680(Taladegib)', 'Taladegib (LY2940680)', '4-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide', '4-Fluoro-N-Methyl-N-{1-[4-(1-Methyl-1h-Pyrazol-5-Yl)phthalazin-1-Yl]piperidin-4-Yl}-2-(Trifluoromethyl)benzamide', 'Benzamide, 4-fluoro-N-methyl-N-(1-(4-(1-methyl-1H-pyrazol-5-yl)-1-phthalazinyl)-4-piperidinyl)-2-(trifluoromethyl)-', 'Benzamide, 4-fluoro-N-methyl-N-[1-[4-(1-methyl-1H-pyrazol-5-yl)-1-phthalazinyl]-4-piperidinyl]-2-(trifluoromethyl)-', '4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl)-4-piperidinyl)-2-(trifluoromethyl)benzamide', 'Taladegib [USAN:INN]', 'UNII-QY8BWX1LJ5', 'Taladegib [INN]', '4-Fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)-1-phthalazinyl]-4-piperidinyl}-2-(trifluoromethyl)benzamide', 'Taladegib (USAN/INN)', 'TALADEGIB [USAN]', 'TALADEGIB [WHO-DD]', 'MLS006011066', 'SCHEMBL2128615', 'CHEMBL2142592', 'GTPL10333', 'DTXSID50154986', 'EX-A156', 'BCP02512', 'BDBM50545020', 'MFCD21609264', 'NSC767896', 'AKOS026674116', 'BCP9000881', 'CCG-269788', 'CS-0459', 'DB12550', 'NSC-767896', 'SB16504', 'NCGC00263170-01', 'NCGC00263170-06', 'AC-33096', 'AS-75020', 'HY-13242', 'SMR004702857', 'NS00072921', 'D10671', 'J-515412', 'Q27287564', '1KS', 's2157', 'Taladegib', 'Taladegib', '1258861-20-9']	512.194772	3.6307300000000025	positive	mcebio	pluskal_mce_1D1_C12_id
LCVIRAZGMYMNNT-UHFFFAOYSA-N	LCVIRAZGMYMNNT	O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1	O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1	MK-5108	['MK-5108', '1010085-13-8', 'VX-689', 'MK-5108 (VX-689)', 'MK 5108', 'MK5108', 'VX689', 'VX 689', '4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid', '(1r,4r)-4-(3-chloro-2-fluorophenoxy)-1-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexane-1-carboxylic acid', 'CHEMBL3600873', 'H8J407531S', '4-(3-Chloranyl-2-Fluoranyl-Phenoxy)-1-[[6-(1,3-Thiazol-2-Ylamino)pyridin-2-Yl]methyl]cyclohexane-1-Carboxylic Acid', 'Cyclohexanecarboxylic acid, 4-(3-chloro-2-fluorophenoxy)-1-((6-(2-thiazolylamino)-2-pyridinyl)methyl)-, trans-', 'Cyclohexanecarboxylic acid, 4-(3-chloro-2-fluorophenoxy)-1-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-, trans-;Cyclohexanecarboxylic acid, 4-(3-chloro-2-fluorophenoxy)-1-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-, trans-', 'UNII-H8J407531S', 'MLS006011047', 'GTPL8061', 'SCHEMBL1501371', 'SCHEMBL1501374', 'CHEMBL3182444', 'SCHEMBL25756236', 'EX-A093', 'CHEBI:125340', 'BDBM109209', 'DTXSID901026054', 'HMS3656D06', 'BCP04741', 'BDBM50175305', 'MFCD22124479', 'NSC773262', 'NSC800796', 's2770', 'AKOS030257563', 'AKOS030526196', 'BCP9000941', 'CCG-269362', 'CS-0696', 'DB12556', 'NSC-773262', 'NSC-800796', 'SB19306', 'NCGC00346657-01', 'NCGC00381554-06', 'AC-28427', 'AS-17040', 'HY-13252', 'SMR004702839', 'BCP0726000016', 'NS00073651', 'SW220174-1', 'J-690006', 'BRD-K53665955-001-01-4', 'Q27086849', 'Q27456050', '5VC', 'trans-4-(3-Chloro-2-fluorophenoxy)-1-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexane-1-carboxylic acid', 'trans-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid', 'MK-5198', 'J3.559.814F', 'J3.596.755I', '4-(3-Chloro-2-fluorophenoxy)-1-[[6-(2-thiazoylamino)-2-pyridinyl]methyl]cyclohexanecarboxylic acid', 'MK-5108', 'MK-5108', '1010085-13-8']	461.097618	4.430960000000003	both	mcebio	pluskal_mce_1D1_C12_id
DHKFOIHIUYFSOF-UHFFFAOYSA-N	DHKFOIHIUYFSOF	CCn1c(=O)c(-c2c(Cl)cc(Cl)cc2)cc2cnc(Nc3cc(F)c(N4CCNCC4)cc3)nc21	CCn1c(=O)c(-c2c(Cl)cc(Cl)cc2)cc2cnc(Nc3cc(F)c(N4CCNCC4)cc3)nc21	FRAX486	['FRAX486', '1232030-35-1', 'FRAX-486', 'FRAX 486', '6-(2,4-Dichlorophenyl)-8-ethyl-2-[[3-fluoro-4-(1-piperazinyl)phenyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one', 'CHEMBL3609326', 'Pyrido[2,3-d]pyriMidin-7(8H)-one, 6-(2,4-dichlorophenyl)-8-ethyl-2-[[3-fluoro-4-(1-piperazinyl)phenyl]aMino]-', '6-(2,4-dichlorophenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one', '6-(2,4-dichlorophenyl)-8-ethyl-2-((3-fluoro-4-(piperazin-1-yl)phenyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', '6-(2,4-Dichlorophenyl)-8-Ethyl-2-{[3-Fluoro-4-(Piperazin-1-Yl)phenyl]amino}pyrido[2,3-D]pyrimidin-7(8h)-One', 'GTPL8938', 'SCHEMBL10192789', 'BCP13764', 'EX-A2201', 'BDBM50112355', 'HY-15542B', 's7807', 'AKOS024458531', 'CCG-269796', 'CS-3548', 'SB17179', 'NCGC00379255-06', 'AC-33021', 'C71908', 'A900892', 'Q27077741', '6-(2,4-dichlorophenyl)-8-ethyl-2-(3-fluoro-4-(piperazin-1-yl)phenylamino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'DS-017730', 'Pyrido[2,3-d]pyrimidin-7(8h)-one,6-(2,4-dichlorophenyl)-8-ethyl-2-[[3-fluoro-4-(1-piperazinyl)phenyl]amino]-', 'FRAX486', 'FRAX486', '1232030-35-1']	512.129443	4.027120000000003	positive	mcebio	pluskal_mce_1D1_C13_id
LIGGMBSSOOVGAE-UHFFFAOYSA-N	LIGGMBSSOOVGAE	Cn1cc(-c2c3scc(-c4cc5c(cc4)N(C(=O)Cc4ccccc4)CC5)c3c(N)nc2)cn1	Cn1cc(-c2c3scc(-c4cc5c(cc4)N(C(=O)Cc4ccccc4)CC5)c3c(N)nc2)cn1	GSK2593074A	"['GSK2593074A', '1337531-06-2', ""GSK'074"", 'CID 53466951', '1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone', 'CHEMBL2171132', 'SCHEMBL868149', 'GSK074', 'LIGGMBSSOOVGAE-UHFFFAOYSA-N', 'BDBM50396531', 'AKOS040733313', 'MS-28581', 'HY-122909', 'CS-0090385', '7-(1-methyl-1H-pyrazol-4-yl)-3-[1-(phenylacetyl)-2,3-dihydro-1H-indol-5-yl]thieno[3,2-c]pyridin-4-amine', 'GSK2593074A', 'GSK2593074A', '1337531-06-2']"	465.162331	3.0187	positive	mcebio	pluskal_mce_1D1_C13_id
KOHMUAMPZUHGNV-UHFFFAOYSA-N	KOHMUAMPZUHGNV	Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C	Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C	GPR120 Agonist 2	['GPR120 Agonist 2', '1234844-11-1', 'MDK-4111', 'VC-4111', '3-(4-((5-chloro-2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)methoxy)-2,3-dimethylphenyl)propanoic acid', '4-[(5-Chloro-2,3-dihydro-2,2-dimethyl-7-benzofuranyl)methoxy]-2,3-dimethylbenzenepropanoic acid', '3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid', '3-{4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl}propanoic acid', 'SCHEMBL2439273', 'BCP32553', 'AKOS037515568', 'BS-44598', 'HY-111353', 'CS-0039487', 'G16354', 'MDK-4111; MDK 4111; MDK4111;GPR120 receptor agonist', 'GPR120 receptor agonist', 'GPR120 Agonist 2', 'GPR120 Agonist 2', '1234844-11-1']	388.144137	4.068170000000004	negative	mcebio	pluskal_mce_1D1_C13_id
CBIAKDAYHRWZCU-UHFFFAOYSA-N	CBIAKDAYHRWZCU	COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1	COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1	WHI-P154	"['WHI-P154', '211555-04-3', 'WHI-P 154', 'jak3 inhibitor ii', '2-Bromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol', '2-bromo-4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol', '2-Bromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenol', 'PG8BT6T9MB', 'CHEMBL473773', ""4-(3'-bromo-4'-hydroxyphenyl)amino-6,7-dimethoxyquinazoline"", 'WHIP154', '2-BROMO-4-((6,7-DIMETHOXY-4-QUINAZOLINYL)AMINO)PHENOL', 'C16H14BrN3O3', 'WHI P154', 'UNII-PG8BT6T9MB', 'SCHEMBL29651', 'GTPL5993', 'DTXSID60274407', 'EX-A445', 'HMS3229G09', 'HMS3651J21', 'BCP09619', 'BDBM50248764', 'HB1431', 'MFCD02179366', 's2867', 'AKOS024457435', 'CCG-206762', 'CS-1605', 'SB19297', 'NCGC00351598-08', 'AC-32054', 'AS-55999', 'BW162805', 'HY-13895', 'FT-0700263', 'SW220243-1', 'W0013', 'JAK3 Inhibitor II - CAS 211555-04-3', 'SR-02000000171', 'J-013885', 'SR-02000000171-1', '2-bromo-4-(6,7-dimethoxyquinazolin-4-ylamino)phenol', 'Q59842480', '2-Bromo-4-[(6,7-dimethoxy-4-quinazo linyl)amino]phenol', 'PHENOL, 2-BROMO-4-((6,7-DIMETHOXY-4-QUINAZOLINYL)AMINO)-', 'A14049', 'WHI-P154', 'WHI-P154', '211555-04-3']"	375.021853	1.2818299999999998	both	mcebio	pluskal_mce_1D1_C13_id
PFENFDGYVLAFBR-UHFFFAOYSA-N	PFENFDGYVLAFBR	CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2	CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2	Tinoridine	['Tinoridine', '24237-54-5', 'ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate', 'Nonflamin (free base)', 'Tinoridine [INN]', 'Y 3642', 'Y-3642', 'NSC 158555', 'C9Z9ICZ7YR', 'NSC-158555', 'ethyl 2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate', 'CHEMBL592943', 'DTXSID9023677', 'Tinoridine (INN)', '2-Amino-3-ethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno-[2,3-c]pyridine-3-carboxylate', '2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylic acid ethyl ester', 'NCGC00159451-02', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno [2,3-c]pyridine-3-carboxylate', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-6-benzyl-4,5,6,7-tetrahydro-, ethyl ester', 'Thieno[2,3-c]pyridine-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester', 'DTXCID403677', 'Tinoridino', 'Tinoridinum', 'Tinoridinum [INN-Latin]', 'Tinoridino [INN-Spanish]', '2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid ethyl ester', 'Ethyl 2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (Tinoridine)', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester', 'CAS-24237-54-5', 'EINECS 246-102-0', 'UNII-C9Z9ICZ7YR', 'BRN 1082341', 'TINORIDINE [MI]', 'Maybridge2_000001', 'CBMicro_018439', '2-Amino-3-aethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridin', '2-Amino-3-aethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridin [German]', 'TINORIDINE [WHO-DD]', 'Oprea1_041651', 'Oprea1_798781', 'SCHEMBL24761', 'MLS004774001', 'CHEBI:135353', 'PFENFDGYVLAFBR-UHFFFAOYSA-N', 'HMS1303A01', 'BCP12825', 'CCG-6706', 'Tox21_111678', 'BDBM50304470', 'MFCD00401417', 'NSC158555', 'AKOS000267028', 'Tox21_111678_1', 'DB13001', 'HY-W032848', '2-amino-6-benzyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester', 'IDI1_001041', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-2-amino-6-benzyl-, ethyl ester', 'NCGC00159451-03', 'NCGC00159451-04', 'NCGC00159451-05', 'NCGC00159451-06', 'AC-27457', 'AS-35595', 'SMR000103196', 'BIM-0018431.P001', 'CS-0076872', 'FT-0645518', 'NS00027593', 'EN300-03920', 'D08602', 'J-015409', 'J-524972', 'SR-01000644920-1', 'Q27275368', 'Z56176137', 'F1673-2635', 'Thieno[2, 2-amino-6-benzyl-4,5,6,7-tetrahydro-, ethyl ester', 'ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate', 'Thieno[2, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester', 'ethyl 2-amino-6-(phenylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate', 'ethyl 2-amino-6-benzyl-5, 7-dihydro-4H-thieno[2, 3-c]pyridine-3-carboxylate', 'ALBB-017033', 'BBL022232', 'STK036143', '25913-34-2', 'Tinoridine hydrochloride', 'Tinoridine HCl', 'Nonflamin', 'Y-3642 hydrochloride', 'Dimaten', '24237-55-6', 'Tinoridine hydrochloride [JAN]', '05IIB89IVA', '2-Amino-3-ethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine monohydrochloride', '25913-34-2 (HCl)', '2-Amino-3-ethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine hydrochloride', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate hydrochloride', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate monohydrochloride', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride', 'ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate monohydrochloride', 'Tinoridine hydrochloride (JAN)', 'EINECS 247-342-9', 'UNII-05IIB89IVA', 'TinoridineHCl', 'beta-Tropisetron', 'EINECS 246-103-6', 'SCHEMBL217049', 'CHEMBL4303244', 'CHEBI:32228', 'DTXSID60947048', 'BCP30905', 'TINORIDINE HYDROCHLORIDE [MI]', 'AKOS015904435', 'TINORIDINE HYDROCHLORIDE [MART.]', 'TINORIDINE HYDROCHLORIDE [WHO-DD]', 'BS-16750', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-4,5,6,7-hexahydro-6-(phenylmethyl)-, ethyl ester, monohydrochloride', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-2-amino-6-benzyl-, ethyl ester, monohydrochloride', 'HY-111354', 'CS-0039488', 'S6472', 'T3630', 'D01484', 'D81898', 'A935067', 'Q27236116', 'Tinoridine HCl;Y-3642 hydrochloride; Nonflamin; Y-3642; Y 3642; Y3642', 'ethyl 2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate--hydrogen chloride (1/1)', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester, hydrochloride', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-6-benzyl-4,5,6,7-tetrahydro-, ethyl ester, hydrochloride', 'Tinoridine', 'Tinoridine hydrochloride', '25913-34-2']	316.124549	2.4658500000000005	positive	mcebio	pluskal_mce_1D1_C13_id
CHSDJDLAKKAWCI-UHFFFAOYSA-N	CHSDJDLAKKAWCI	Cc1c2c(nc(Nc3cn(C4CCNCC4)nc3)n1)N(C)c1cc3ccccc3cc1C(=O)N2C	Cc1c2c(nc(Nc3cn(C4CCNCC4)nc3)n1)N(C)c1cc3ccccc3cc1C(=O)N2C	HTH-01-015	['HTH-01-015', '1613724-42-7', 'CHEMBL4303250', '4,5,13-Trimethyl-2-((1-(piperidin-4-yl)-1H-pyrazol-4-yl)amino)-5,13-dihydro-6H-naphtho[2,3-e]pyrimido[5,4-b][1,4]diazepin-6-one', 'HTH 01 015', '5,13-Dihydro-4,5,13-trimethyl-2-[[1-(4-piperidinyl)-1H-pyrazol-4-yl]amino]-6H-naphtho[2,3-e]pyrimido[5,4-b][1,4]diazepin-6-one', 'GTPL8977', 'SCHEMBL16065674', 'BCP14400', 'EX-A1038', 'BDBM50587671', 'HTH01-015', 's7318', 'AKOS026750455', 'CCG-269434', 'CS-3344', 'HTH-01-015?', 'NCGC00389591-02', 'NCGC00389591-08', 'AC-32959', 'AS-75146', 'DA-43721', 'HY-12334', 'HTH-01-015, >=98% (HPLC)', 'A858199', 'Q27077996', '2,7,9-trimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.0^{3,8.0^{13,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one', '2,7,9-trimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one', '2,7,9-trimethyl-5-{[1-(piperidin-4-yl)-1H-pyrazol-4-yl]amino}-2,4,6,9-tetraazatetracyclo[9.8.0.0(3),?.0(1)(3),(1)?]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one', '2,7,9-trimethyl-5-{[1-(piperidin-4-yl)pyrazol-4-yl]amino}-2,4,6,9-tetraazatetracyclo[9.8.0.0(3),?.0(1)(3),(1)?]nonadeca-1(19),3(8),4,6,11,13,15,17-octaen-10-one', '2,7,9-trimethyl-5-{[1-(piperidin-4-yl)pyrazol-4-yl]amino}-2,4,6,9-tetraazatetracyclo[9.8.0.0(3),?.0(1)(3),(1)?]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one', '4,5,13-Trimethyl-2-((1-(piperidin-4-yl)-1H-pyrazol-4-yl)amino)-5H-naphtho[2,3-e]pyrimido[5,4-b][1,4]diazepin-6(13H)-one', 'HTH 01-015', 'FT-0700228', 'HTH-01-015', 'HTH-01-015', '1613724-42-7']	468.238608	1.7198299999999995	positive	mcebio	pluskal_mce_1D1_C13_id
AHNNWZOVCRQAAH-UHFFFAOYSA-N	AHNNWZOVCRQAAH	Cc1cc2nc(-c3ccccc3)c(C(=O)C(=O)c3ccccc3)n2cc1	Cc1cc2nc(-c3ccccc3)c(C(=O)C(=O)c3ccccc3)n2cc1	IRAK4-IN-4	['IRAK4-IN-4', '1850276-58-2', '1-(7-Methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-phenylethane-1,2-dione', '1-{7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl}-2-phenylethane-1,2-dione', 'BS-46046', 'AKOS040733460', 'HY-114181', 'CS-0078778', 'S0775', 'E75029', 'IRAK4-IN-4', 'IRAK4-IN-4', '1850276-58-2']	340.121178	3.6169600000000015	positive	mcebio	pluskal_mce_1D1_C13_id
AXMZZGKKZDJGAZ-UHFFFAOYSA-N	AXMZZGKKZDJGAZ	CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O	CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O	Imrecoxib	['Imrecoxib', '395683-14-4', 'BAP-909', 'SGW6W5758V', 'UNII-SGW6W5758V', 'CHEMBL504535', '2H-Pyrrol-2-one, 1,5-dihydro-3-(4-methylphenyl)-4-(4-(methylsulfonyl)phenyl)-1-propyl-', '4-(4-(Methylsulfonyl)phenyl)-1-propyl-3-(p-tolyl)-1H-pyrrol-2(5H)-one', 'IMRECOXIB [WHO-DD]', 'SCHEMBL3034253', 'BDBM50293282', '4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one', 'AKOS032954049', 'DB12354', 'MS-25939', 'HY-114200', 'CS-0079499', 'NS00069613', 'F82319', 'Q27289202', 'Imricoxib', 'Imrecoxib', 'Imrecoxib', '395683-14-4']	369.139865	3.289380000000002	positive	mcebio	pluskal_mce_1D1_C13_id
WQYZERNSONBUCW-KRWDZBQOSA-N	WQYZERNSONBUCW	CC(NC(=O)CCc1cc(F)c(F)cc1)c1cncc(N2CCN(c3ccccn3)CC2)n1	C[C@H](NC(=O)CCc1cc(F)c(F)cc1)c1cncc(N2CCN(c3ccccn3)CC2)n1	2244989-34-0	['2244989-34-0', '(-)-(S)-B-973B', '(S)-B-973B', '3,4-Difluoro-N-[(1S)-1-[6-[4-(2-pyridinyl)-1-piperazinyl]-2-pyrazinyl]ethyl]benzenepropanamide', 'CHEMBL4278432', '(S)-3-(3,4-Difluorophenyl)-N-(1-(6-(4-(pyridin-2-yl)piperazin-1-yl)pyrazin-2-yl)ethyl)propanamide', 'B 973B', '(-)-(S)-B973B', 'EX-A2780', 'BDBM50573070', 'AKOS040742850', 'AC-35610', 'MS-28226', 'HY-114269', 'CS-0081002', 'G16594', '3-(3,4-difluorophenyl)-N-[(1S)-1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrazin-2-yl]ethyl]propanamide', '3-(3,4-difluorophenyl)-N-[(1S)-1-{6-[4-(pyridin-2-yl)piperazin-1-yl]pyrazin-2-yl}ethyl]propanamide', 'Benzenepropanamide, 3,4-difluoro-N-[(1S)-1-[6-[4-(2-pyridinyl)-1-piperazinyl]-2-pyrazinyl]ethyl]-', '(-)-(S)-B 973B', '2244989-34-0', '(-)-(S)-B-973B', '2244989-34-0']	452.213616	2.415760000000001	both	mcebio	pluskal_mce_1D1_C13_id
IAWZUQAOMURCLV-UHFFFAOYSA-N	IAWZUQAOMURCLV	Cc1c(C2OC(=O)c3ccccc32)c(=O)n(-c2nc3c(ccc(Cl)c3Cl)[nH]2)[nH]1	Cc1c(C2OC(=O)c3ccccc32)c(=O)n(-c2nc3c(ccc(Cl)c3Cl)[nH]2)[nH]1	2262452-06-0	['2262452-06-0', 'RU-521', 'RU320521', 'RU.521', '2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-(3-oxo-1H-2-benzofuran-1-yl)-1H-pyrazol-3-one', 'CHEMBL4567157', '3-(1-(6,7-Dichloro-1H-benzo[d]imidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)isobenzofuran-1(3H)-one', 'SCHEMBL22828452', 'EX-A3736', 'BDBM50582658', 's6841', 'AKOS037648982', 'RU521; RU.521', 'AC-36884', 'BS-16176', 'HY-114180', 'CS-0078769', 'RU.521 (RU320521)', 'methyl-pyrazol-4-yl]-3H-isobenzofuran-1-one', 'D80323', '3-[1-(6,7-Dichloro-1H-benzimidazol-2-yl)-5-hydroxy-3-', '3-[1-(6,7-dichloro-1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-1(3H)-isobenzofuranone', '2262452-06-0', 'RU.521', '2262452-06-0']	414.028646	3.979540000000002	both	mcebio	pluskal_mce_1D1_C13_id
RGYQPQARIQKJKH-UHFFFAOYSA-N	RGYQPQARIQKJKH	CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1	CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1	1218942-37-0	['1218942-37-0', 'GKT137831', 'Setanaxib', 'GKT-137831', '2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione', 'GKT-831', 'GKT831', '2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo(4,3-c)pyridine-3,6(2H,5H)-dione', '45II35329V', '2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione', '1H-Pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione, 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-', '2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1,2-dihydro-3H-pyrazolo[4,3-c]pyridine-3,6(5H)-dione', '2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H,2H,3H,5H,6H-pyrazolo[4,3-c]pyridine-3,6-dione', 'UNII-45II35329V', '1H-PYRAZOLO(4,3-C)PYRIDINE-3,6(2H,5H)-DIONE, 2-(2-CHLOROPHENYL)-4-(3-(DIMETHYLAMINO)PHENYL)-5-METHYL-', '2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-6-hydroxy-5-methylpyrazolo[4,3-c]pyridin-3-one', 'GKT 137831', 'SETANAXIB [INN]', 'Setanaxib (GKT137831)', 'GTPL9932', 'SCHEMBL1302603', 'CHEMBL4303187', 'DTXSID30153432', 'EX-A577', 'BCP14159', 'MFCD27923122', 's7171', 'AKOS022176138', 'CCG-268595', 'CS-3290', 'SB19230', 'NCGC00378460-05', 'NCGC00378460-08', 'NCGC00378460-09', 'AC-33132', 'AS-74753', 'DA-33605', 'HY-12298', 'EN300-20043919', 'J-690070', 'Q27258840', '2-(2-Chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methylpyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione', 'FT-0700121', 'A14433', 'GKT137831; GKT831', '1218942-37-0', 'Setanaxib', '1218942-37-0']	394.119654	3.824620000000002	positive	mcebio	pluskal_mce_1D1_C14_id
JRNJNYBQQYBCLE-UHFFFAOYSA-N	JRNJNYBQQYBCLE	COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1	COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1	741713-40-6	['741713-40-6', 'R547', 'R-547', '(4-amino-2-((1-(methylsulfonyl)piperidin-4-yl)amino)pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone', 'R 547', 'RO-4584820', 'Ro 4584820', '[4-Amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl](2,3-difluoro-6-methoxyphenyl)methanone', '[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone', 'T61871RKRI', '741713-40-6 (free base)', 'RG-547', 'RO4584820', '(4-Amino-2-((1-methylsulfonylpiperidin-4-yl)amino)pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone', '5-[(2,3-difluoro-6-Methoxyphenyl)carbonyl]-2-N-(1-Methanesulfonylpiperidin-4-yl)pyriMidine-2,4-diaMine', '(4-Amino-2-{[1-(Methylsulfonyl)piperidin-4-Yl]amino}pyrimidin-5-Yl)(2,3-Difluoro-6-Methoxyphenyl)methanone', '4-Amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl](2,3-difluoro-6-methoxyphenyl)methanone', 'UNII-T61871RKRI', '2fvd', '(4-amino-2-([1-(methylsulfonyl)piperidin-4-yl]amino)pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone', '5-(2,3-DIFLUORO-6-METHOXYBENZOYL)-N2-(1-METHANESULFONYLPIPERIDIN-4-YL)PYRIMIDINE-2,4-DIAMINE', 'LIA', 'MLS006010282', 'CHEMBL384304', 'GTPL5707', 'SCHEMBL2397067', 'BDBM12621', 'DTXSID30225143', 'EX-A105', 'JRNJNYBQQYBCLE-UHFFFAOYSA-N', 'HMS3656L13', '2,4-Diamino-5-ketopyrimidine 39', 'BCP02856', 'MFCD09970629', 'NSC773094', 'NSC800859', 's2688', 'AKOS025149095', 'CCG-269137', 'CS-0022', 'DB08094', 'NSC-773094', 'NSC-800859', 'SB19228', 'CID 6918852', 'RO 4584820 [WHO-DD]', 'NCGC00346632-01', 'NCGC00346632-06', 'AC-36792', 'HY-10014', 'MS-27934', 'SMR004701352', 'R547, >=98% (HPLC)', 'NS00071034', 'SW220191-1', 'J-502762', 'Q27088507', '(4-amino-2-(1-(methylsulfonyl)piperidin-4-ylamino)pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone', '[4-amino-2-(1-methanesulfonyl-piperidin-4-ylamino)-pyrimidin-5-yl]-(2,3-difluoro-6-methoxy-phenyl)-methanone', '[4-amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,3-difluoro-6-methoxyphenyl)methanone', 'FT-0687511', '[4-Amino-2-[[1-(methylsulfonyl)-4-piperidinyl]amino]-5-pyrimidinyl](2,3-difluoro-6-methoxyphenyl)methanone', '4-Amino-2-(1-methylsulfonylpiperidin-4-yl)aminopyrimidin-5-yl(2,3-difluoro-6-methoxyphenyl)methanone', '741713-40-6', 'R547', '741713-40-6']	441.128232	0.079450000000001	positive	mcebio	pluskal_mce_1D1_C14_id
NTDFYGSSDDMNHI-UHFFFAOYSA-N	NTDFYGSSDDMNHI	CC[S+]([O-])c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1	CC[S+]([O-])c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1	BETP	['BETP', '1371569-69-5', '(4-(3-Benzyloxyphenyl)-2-ethylsulfinyl-6-(trifluoromethyl)pyrimidine', '2-ethylsulfinyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine', '4-(3-(benzyloxy)phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl)pyrimidine', 'NTDFYGSSDDMNHI-UHFFFAOYSA-N', 'GTPL7585', 'CHEMBL4303527', 'SCHEMBL20657432', 'BCP19312', 'BETP, >=98% (HPLC)', 'AKOS024458341', 'NCGC00379201-03', 'AS-72369', 'HY-103546', 'CS-0028074', 'E78417', 'Q27075182', '2-(ethylsulfinyl)-4-(3-(phenylmethoxy)phenyl)-6-(trifluoromethyl)pyrimidine', '(4-(3-(benzyloxy) phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl) -pyrimidine', '4-[3-(BENZYLOXY)PHENYL]-2-(ETHANESULFINYL)-6-(TRIFLUOROMETHYL)PYRIMIDINE', '2-(Ethylsulfinyl)-4-[3-(phenylmethoxy)phenyl]-6-(trifluoromethyl)pyrimidine', 'Ethyl[4-(trifluoromethyl)-6-[3-(benzyloxy)phenyl]pyrimidine-2-yl] sulfoxide', 'BETP', 'BETP', '1371569-69-5']	406.096283	3.809040000000003	positive	mcebio	pluskal_mce_1D1_C14_id
ZZJLMZYUGLJBSO-LAEOZQHASA-N	ZZJLMZYUGLJBSO	CC(N)C(=O)N1CC(CCCB(O)O)C(N)(C(=O)O)C1	C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1	Numidargistat	['Numidargistat', 'CB-1158', '2095732-06-0', 'INCB001158', 'INCB-001158', 'Numidargistat [USAN]', 'Arginase inhibitor INCB001158', 'Incb 001158', 'IFD73D535A', 'UNII-IFD73D535A', 'WHO 11086', '(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid', 'Numidargistat (USAN)', '(3R,4S)-3-amino-1-((2S)-2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid', 'numidargistatum', 'CB-1158 dihydrochloride', 'NUMIDARGISTAT [INN]', 'INCB-01158 dihydrochloride', 'NUMIDARGISTAT [WHO-DD]', 'CB1158, 2HCl', 'CHEMBL4218271', 'CB-1158, 2HCl', 'CHEBI:195556', 'EX-A2679', 'BDBM50511658', 'CB1158', 'NSC803247', 'AKOS040732725', 'CB 1158', 'CS-8064', 'DB15286', 'NSC-803247', 'HY-101979', 'D11792', 'G16257', '(3R,4S)-1-(L-alanyl)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid', '(3R,4S)-1-L-alanyl-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid', '(3R,4S)-3-AMINO-1-((S)-2-AMINOPROPANOYL)-4-(3-BORONOPROPYL)PYRROLIDINE-3-CARBOXYLIC ACID', '(3R,4S)-3-amino-1-((S)-2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid dihydrochloride', '(3R,4S)-3-Amino-1-[(2S)-2-aminopropanoyl]-4-[3-(dihydroxyboranyl)propyl]pyrrolidine-3-carboxylic acid', '3-PYRROLIDINECARBOXYLIC ACID, 3-AMINO-1-((2S)-2-AMINO-1-OXOPROPYL)-4-(3-BORONOPROPYL)-, (3R,4S)-', 'Numidargista dihydrochloride', 'CB-1158 (dihydrochloride)', 'INCB01158 (dihydrochloride)', 'Numidargistat', 'CB-1158 (dihydrochloride)', '2095732-06-0']	287.165251	-2.172899999999996	both	mcebio	pluskal_mce_1D1_C14_id
HMABYWSNWIZPAG-UHFFFAOYSA-N	HMABYWSNWIZPAG	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	RUCAPARIB	['RUCAPARIB', '283173-50-2', 'AG-14447', 'Rucaparib free base', 'UNII-8237F3U7EH', '8237F3U7EH', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino(5,4,3-cd)indol-6-one', '8-FLUORO-2-(4-((METHYLAMINO)METHYL)PHENYL)-4,5-DIHYDRO-1H-AZEPINO[5,4,3-CD]INDOL-6(3H)-ONE', 'CHEBI:134689', 'DTXSID10182563', '283173-50-2 (free base)', '6H-Azepino(5,4,3-cd)indol-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo(4,3,2-ef)(2)benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-', '8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON', '8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one', '8-fluoro-2-(4-methylaminomethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one', 'Rucaparib [INN]', '8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one', 'Kinome_3180', 'Rucaparib [USAN:INN]', 'PF 01367338', 'rucaparibum', 'RPB', 'RUCAPARIB [MI]', 'Rucaparib (USAN/INN)', 'RUCAPARIB [USAN]', 'RUCAPARIB [WHO-DD]', 'Rucaparib(AG-014447)', 'SCHEMBL844585', 'GTPL7736', 'CHEMBL1173055', 'CHEBI:94311', 'DTXCID50105054', 'L01XX55', 'HMABYWSNWIZPAG-UHFFFAOYSA-N', 'BCP07633', 'EX-A2700', 'BDBM50446130', 'HY-10617A', 'MFCD11977252', 'NSC756644', 's4948', 'AKOS015898427', 'AG14447', 'DB12332', 'NSC-756644', 'SB16538', 'NCGC00263173-01', 'NCGC00263173-03', 'NCGC00263173-09', 'NCGC00263173-13', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one', 'AC-24390', 'AS-74779', 'SY047482', 'FT-0696622', 'NS00068175', 'C74459', 'D10079', 'Rucaparib; AG 014699; PF-01367338', 'A856084', 'Q7376558', 'BRD-K88560311-011-01-4', '8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-4,5-dihydroazepino[5,4,3-cd]indol-6(3H)-one', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13]trideca-1,4,6,8(13)-tetraen-9-one', '6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0?,(1)(3)]trideca-1,4,6,8(13)-tetraen-9-one', '8-fluoro-5-(4-((methylamino)methyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one', 'Rubraca', 'Rucaparib (free base)', 'C19H18FN3O', 'A14182', '6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]', '1859053-21-6', 'Rucaparib (Camsylate)', 'Rucaparib camsylate', 'Rucaparib (monocamsylate)', 'PF-1367338-BW', 'C0-338', '[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one', 'CO-338', '41AX9SJ8KO', 'RUCAPARIB CAMSYLATE [USAN]', 'Rucaparib(Camsylate)', 'AG14699 camsylate', 'Rucaparib Camphosulfonate', 'rucaparib camphorsulfonate', 'CHEMBL3833368', 'RUCAPARIB CAMSYLATE [MI]', 'SCHEMBL22817574', 'AMY9250', 'CHEBI:134692', 'DTXSID301027866', '8-Fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one (7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonate (1:1)', 'BCP18101', 'EX-A3053', 'RUCAPARIB CAMSYLATE [WHO-DD]', 's5195', 'CS-6939', 'RUCAPARIB CAMSYLATE [ORANGE BOOK]', 'AC-30110', 'MS-30131', 'HY-102003', 'A902311', 'Q27258428', '((1S,4R)-7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid - 8-fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one (1:1)', '[4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)phenyl]-N-methylmethanaminium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate', '8-fluoro-5-(4-((methylamino)methyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one ((1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonate', 'RUCAPARIB', 'Rucaparib (Camsylate)', '1859053-21-6']	323.14339	2.00673	both	mcebio	pluskal_mce_1D1_C14_id
LMJFJIDLEAWOQJ-CQSZACIVSA-N	LMJFJIDLEAWOQJ	CC(Nc1cc(F)cc(F)c1)c1c2oc(N3CCOCC3)cc(=O)c2cc(C(=O)N(C)C)c1	C[C@@H](Nc1cc(F)cc(F)c1)c1c2oc(N3CCOCC3)cc(=O)c2cc(C(=O)N(C)C)c1	AZD8186	['AZD8186', '1627494-13-6', 'AZD-8186', 'AIQ4OWD0RA', '(R)-8-(1-((3,5-difluorophenyl)amino)ethyl)-N,N-dimethyl-2-morpholino-4-oxo-4H-chromene-6-carboxamide', 'UNII-AIQ4OWD0RA', 'AZD 8186', '8-[(1R)-1-[(3,5-Difluorophenyl)amino]ethyl]-N,N-dimethyl-2-(4-morpholinyl)-4-oxo-4H-1-benzopyran-6-carboxamide', 'CHEMBL3408248', '4H-1-Benzopyran-6-carboxamide, 8-((1R)-1-((3,5-difluorophenyl)amino)ethyl)-N,N-dimethyl-2-(4-morpholinyl)-4-oxo-', '4H-1-Benzopyran-6-carboxamide, 8-[(1R)-1-[(3,5-difluorophenyl)amino]ethyl]-N,N-dimethyl-2-(4-morpholinyl)-4-oxo-', '(R)-8-(1-(3,5-difluorophenylamino)ethyl)-N,N-dimethyl-2-morpholino-4-oxo-4H-chromene-6-carboxamide', '8-[(1R)-1-[(3,5-difluorophenyl)amino]ethyl]-N,N-dimethyl-2-(morpholin-4-yl)-4-oxo-4H-chromene-6-carboxamide', 'GTPL8527', 'SCHEMBL1636956', 'AZD 8186 [WHO-DD]', 'AMY16571', 'EX-A1649', 'BDBM50070322', 'MFCD27987908', 'NSC777572', 'NSC799352', 's7694', 'AKOS025404922', 'CCG-269309', 'CS-4975', 'DB15029', 'NSC-777572', 'NSC-799352', 'NCGC00475728-03', 'AC-29024', 'AS-74971', 'HY-12330', 'A882803', 'Q27074798', 'Z3041528951', 'ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (AZD8186)', '8-[(1R)-1-[(3,5-DIFLUOROPHENYL)AMINO]ETHYL]-N,N-DIMETHYL-2-(MORPHOLIN-4-YL)-4-OXOCHROMENE-6-CARBOXAMIDE', '1296270-45-5', 'A14164', 'AZD8186', 'AZD8186', '1627494-13-6']	457.181313	3.383530000000002	both	mcebio	pluskal_mce_1D1_C14_id
IRZZVDHGNHGNAI-ZDUSSCGKSA-N	IRZZVDHGNHGNAI	CC(C)CC(NC(=O)C(C)(C)NC(=O)c1ccccc1C(F)(F)F)B(O)O	CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)c1ccccc1C(F)(F)F)B(O)O	ML604440	['ML604440', '1140517-08-3', '[(1R)-3-methyl-1-[[2-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]propanoyl]amino]butyl]boronic acid', 'SCHEMBL464432', 'IRZZVDHGNHGNAI-ZDUSSCGKSA-N', 'AKOS040733759', 'CID 57655545', 'TS-07838', 'HY-114170', 'CS-0078215', 'G16971', '(R)-(3-Methyl-1-(2-methyl-2-(2-(trifluoromethyl)benzamido)propanamido)butyl)boronic acid', '(1R)-3-methyl-1-(2-methyl-2-{[2-(trifluoromethyl)phenyl]formamido}propanamido)butylboronic acid', 'ML604440', 'ML604440', '1140517-08-3']	388.178122	1.6472799999999994	both	mcebio	pluskal_mce_1D1_C14_id
QNJYUHRGCPRPQS-UHFFFAOYSA-N	QNJYUHRGCPRPQS	COc1c(C#N)c2nc3ccccc3cc2cn1	COc1c(C#N)c2nc3ccccc3cc2cn1	CCB02	['CCB02', '2100864-57-9', 'CCB 02', 'SCHEMBL18952888', 'AKOS040732736', 'MS-23357', 'CID 129216797', 'HY-114302', 'CS-0081987', 'COC1=NC=C2C=C3C=CC=CC3=NC2=C1C#N', 'G16518', '3-methoxybenzo[b]1,6-naphthyridine-4-carbonitrile', '3-methoxybenzo[b][1,6]naphthyridine-4-carbonitrile', 'CCB02', 'CCB02', '2100864-57-9']	235.074562	1.28932	positive	mcebio	pluskal_mce_1D1_C14_id
NNRFRJQMBSBXGO-CIUDSAMLSA-N	NNRFRJQMBSBXGO	NC(N)=NCCCC(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O	NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O	Arg-gly-asp-ser	['Arg-gly-asp-ser', '91037-65-9', 'Rgds peptide', 'Fibronectin tetrapeptide', 'Arginyl-glycyl-aspartyl-serine', 'AC6UDA2MFC', 'CHEMBL265628', 'MFCD00076452', 'RGDS', '(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid', 'H-Arg-Gly-Asp-Ser-OH', 'UNII-AC6UDA2MFC', 'L-Arginylglycyl-L-alpha-aspartyl-L-serine', 'RGDS peptide; Fibronectin tetrapeptide', 'Fibronectin Inhibitor', 'L-Serine, L-arginylglycyl-L-alpha-aspartyl-', 'SCHEMBL7394659', 'L-Serine, N-(N-(N-L-arginylglycyl)-L-alpha-aspartyl)-', 'DTXSID50920002', 'BDBM50241180', 'DU-728', 'RGDS peptide;Fibronectin tetrapeptide', 'AKOS024457642', 'Arg-Gly-Asp-Ser, >=95% (HPLC)', 'CS-3266', 'NCGC00167153-01', '(6S,12S,15S)-1,6-diamino-12-(carboxymethyl)-15-(hydroxymethyl)-1-imino-7,10,13-trioxo-2,8,11,14-tetraazahexadecan-16-oic acid', 'AS-56630', 'HY-12290', 'C77102', 'A916494', 'L-SERINE, L-ARGINYLGLYCYL-L-.ALPHA.-ASPARTYL-', 'Q27273860', '(6S,12S,15S)-1,6-diamino-12-(carboxymethyl)-16-hydroxy-1-imino-7,10,13-trioxo-2,8,11,14-tetraazahexadecane-15-carboxylic acid', '(S)-3-[2-((S)-2-Amino-5-guanidino-pentanoylamino)-acetylamino]-N-((R)-1-carboxy-2-hydroxy-ethyl)-succinamic acid', '(S)-3-[2-((S)-2-Amino-5-guanidino-pentanoylamino)-acetylamino]-N-((S)-1-carboxy-2-hydroxy-ethyl)-succinamic acid', '2-[1-[1-amino-4-amino(imino)methylamino-(1S)-butylcarboxamidomethylcarboxamido]-2-carboxy-(1S)-ethylcarboxamido]-3-hydroxy-(2S)-propanoic acid', '2-{1-[1-amino-4-amino(imino)methylaminobutylcarboxamidomethylcarboxamido]-2-carboxyethylcarboxamido}-3-hydroxypropanoic acid', '3-({2-[(2-Amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-4-[(1-carboxy-2-hydroxyethyl)imino]-4-hydroxybutanoic acid', '3-[(S)-2-((S)-2-Amino-5-guanidino-pentanoylamino)-acetylamino]-N-(1-carboxy-2-hydroxy-ethyl)-succinamic acid', '3-[2-((S)-2-Amino-5-guanidino-pentanoylamino)-acetylamino]-N-((S)-1-carboxy-2-hydroxy-ethyl)-succinamic acid', '3-[2-(2-Amino-5-guanidino-pentanoylamino)-acetylamino]-N-(1-carboxy-2-hydroxy-ethyl)-succinamic acid', '3-[2-(2-Amino-5-guanidino-pentanoylamino)-acetylamino]-N-(1-carboxy-2-hydroxy-ethyl)-succinamic acid (RGDS)', 'Arg-gly-asp-ser', 'Arg-Gly-Asp-Ser', '91037-65-9']	433.192111	-4.995299999999995	both	mcebio	pluskal_mce_1D1_C14_id
HXBRBOYWXDLHDC-UHFFFAOYSA-N	HXBRBOYWXDLHDC	C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1	C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1	Borussertib	['Borussertib', '1800070-77-2', 'N-[2-oxo-3-(1-{[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl}piperidin-4-yl)-1H-1,3-benzodiazol-5-yl]prop-2-enamide', 'N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]prop-2-enamide', 'CHEMBL4795065', 'SCHEMBL18203544', 'EX-A3188', 's8839', 'ZB1628', 'AKOS040759393', 'AC-33206', 'MS-30581', 'HY-122913', 'CS-0090402', 'G16725', 'N-(2-oxo-3-(1-(4-(5-oxo-3-phenyl-5,6-dihydro-1,6-naphthyridin-2-yl)benzyl)piperidin-4-yl)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)acrylamide', 'Borussertib', 'Borussertib', '1800070-77-2']	596.253589	5.6092800000000045	both	mcebio	pluskal_mce_1D1_C14_id
OOBJCYKITXPCNS-REWPJTCUSA-N	OOBJCYKITXPCNS	CC(C)C(NC(=O)c1nc2ccccc2cc1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)cccc1F	CC(C)[C@H](NC(=O)c1nc2ccccc2cc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F	1135695-98-5	['1135695-98-5', 'Q-VD-OPh', 'Q-VD-OPh hydrate', '(S)-5-(2,6-Difluorophenoxy)-3-((S)-3-methyl-2-(quinoline-2-carboxamido)butanamido)-4-oxopentanoic acid', 'QVD-OPH', '(3S)-5-(2,6-Difluorophenoxy)-3-[[(2S)-3-methyl-1-oxo-2-[(2-quinolinylcarbonyl)amino]butyl]amino]-4-oxo-pentanoic Acid', '(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid', 'N-(2-Quinolyl)valyl-aspartyl-(2,6-difluorophenoxy)methyl ketone', 'pentanoic acid, 5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-1-oxo-2-[(2-quinolinylcarbonyl)amino]butyl]amino]-4-oxo-, (3S)-', 'Quinoline-Val-Asp-Difluorophenoxymethylketone', 'CHEMBL4237988', 'SCHEMBL15449978', 'DTXSID90647322', 'C26H25F2N3O6', 'EX-A1093', 'MFCD08669741', 's7311', 'AKOS027446655', 'CCG-269797', 'CS-6252', 'AC-31505', 'BS-14641', 'HY-12305', 'N-(2-Quinolinyl)valyl-aspartyl (2,6-difluorophenoxy)methyl ketone', '(3s)-5-(2,6-difluorophenoxy)-3-((2s)-3-methyl-1-oxo-2-((2-quinolinylcarbonyl)amino)butylamino)-4-oxopentanoic acid', '(3S)-5-(2,6-DIFLUOROPHENOXY)-3-[(2S)-3-METHYL-2-(QUINOLIN-2-YLFORMAMIDO)BUTANAMIDO]-4-OXOPENTANOIC ACID', '(3S)-5-(2,6-Difluorophenoxy)-4-oxo-3-{[N-(quinoline-2-carbonyl)-L-valyl]amino}pentanoic acid', '(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxo-pentanoic acid', 'A14915', 'QVD-OPH; Quinoline-Val-Asp-Difluorophenoxymethylketone', '1135695-98-5', 'Q-VD-OPh', '1135695-98-5']	513.171142	1.9294600000000004	both	mcebio	pluskal_mce_1D1_C15_id
OTUBDDRFPQLPKD-UHFFFAOYSA-N	OTUBDDRFPQLPKD	CCOC(=O)c1c(C(C(=O)NC(C)(C)C)N(C=O)Cc2ccc(Cl)cc2)c2c(cc(Cl)cc2)[nH]1	CCOC(=O)c1c(C(C(=O)NC(C)(C)C)N(C=O)Cc2ccc(Cl)cc2)c2c(cc(Cl)cc2)[nH]1	YH239-EE	['YH239-EE', '1364488-67-4', 'Ethyl 3-(2-(tert-butylamino)-1-(N-(4-chlorobenzyl)formamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate', 'YH239EE', 'SCHEMBL462548', 'CHEMBL3954726', 'YH239-EE?', 'BDBM192165', 'HMS3653B09', 'BCP09904', 'EX-A2186', 's7489', 'AKOS027422686', 'CCG-269722', 'CS-3274', 'US9187441, 8l', 'AC-32969', 'BS-15265', 'DA-45650', 'HY-12287', 'SW219674-1', 'D70985', 'A886690', 'ETHYL 3-[(TERT-BUTYLCARBAMOYL)({N-[(4-CHLOROPHENYL)METHYL]FORMAMIDO})METHYL]-6-CHLORO-1H-INDOLE-2-CARBOXYLATE', 'ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate', 'Ethyl 3-[2-(tert-butylamino)-1-[N-(4-chlorobenzyl)formamido]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate', 'yh239 ee', 'YH 239-EE', 'YH 239-EE;YH 239 EE', 'FT-0752943', 'YH239-EE', 'YH239-EE', '1364488-67-4']	503.137862	4.673250000000004	both	mcebio	pluskal_mce_1D1_C15_id
XXPANQJNYNUNES-UHFFFAOYSA-N	XXPANQJNYNUNES	CN1Cc2c(cccc2N)C(c2ccccc2)C1	CN1Cc2c(cccc2N)C(c2ccccc2)C1	Nomifensine	['Nomifensine', '24526-64-5', '2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine', 'nomifensin', 'Linamiphen', '(+-)-Nomifensin', '(+-)-Nomifensine', 'Nomifensinum', 'Nomifensina', '8-Isoquinolinamine, 1,2,3,4-tetrahydro-2-methyl-4-phenyl-', 'D,L-nomifensine', '8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine', '1LGS5JRP31', 'CHEMBL273575', 'Nomifenison', 'DTXSID0023377', 'Isoquinoline, 1,2,3,4-tetrahydro-8-amino-2-methyl-4-phenyl-', 'CHEBI:116225', 'Nomifensinum [INN-Latin]', 'Nomifensina [INN-Spanish]', '(+/-)-Nomifensine maleat', 'Nomifensine [INN:BAN]', 'Nomiphensine', 'R/S-nomifensine', 'CCRIS 9179', '(+/-)-Nomifensin', '(+/-)-Nomifensine', 'Nomifensine maleate(USAN)', 'UNII-1LGS5JRP31', '8-Amino-1,2,3,4-tetrahydro-2-methyl-4-phenylisochinolin', '8-Amino-1,2,3,4-tetrahydro-2-methyl-4-phenylisoquinoline', 'HSDB 7702', '()-Nomifensine maleat', '1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-8-isoquinolinamine', 'Spectrum_000899', 'NOMIFENSINE [MI]', 'Prestwick0_000108', 'Prestwick1_000108', 'Prestwick2_000108', 'Prestwick3_000108', 'Spectrum2_001548', 'Spectrum3_000963', 'Spectrum4_001079', 'Spectrum5_001004', 'NOMIFENSINE [INN]', 'NOMIFENSINE [HSDB]', 'Lopac0_000875', 'SCHEMBL49380', 'BSPBio_000096', 'BSPBio_002565', 'KBioGR_001438', 'KBioSS_001379', 'NOMIFENSINE [WHO-DD]', 'DivK1c_000789', 'SPBio_001396', 'SPBio_002035', 'BPBio1_000106', 'DTXCID803377', 'GTPL4792', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine(Nomifensine)', 'KBio1_000789', 'KBio2_001379', 'KBio2_003947', 'KBio2_006515', 'KBio3_001785', 'NINDS_000789', 'BCP13731', 'HY-B1110', 'Isoquinoline, 8-amino-1,2,3,4-tetrahydro-2-methyl-4-phenyl-', 'Tox21_301755', 'BDBM50005548', 'MFCD00242716', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-8-isoquinolinamine 2-butenedioate', 'AKOS015919487', 'CCG-204957', 'CS-4708', 'DB04821', 'SDCCGSBI-0050850.P004', 'IDI1_000789', '( inverted exclamation markA)-Nomifensin', 'NCGC00015727-03', 'NCGC00015727-04', 'NCGC00015727-06', 'NCGC00015727-07', 'NCGC00015727-15', 'NCGC00089794-02', 'NCGC00255316-01', 'AC-31222', 'BS-22102', 'SBI-0050850.P003', 'CAS-24526-64-5', 'AB00053664', 'FT-0654152', 'FT-0673030', 'NS00099754', 'AB00053664_13', 'AB00053664_14', 'EN300-7376971', 'A877886', 'L001242', 'Q409948', 'J-015551', 'BRD-A29644307-050-05-5', 'BRD-A29644307-050-10-5', '((c)I)-Nomifensin B(Z)-4-Hydroxy-4-Oxo-But-2-Enoate', '2-Methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-8-amine', '2-methyl-4-phenyl-3, 4-dihydro-1H-isoquinolin-8-amine', 'Z2216900850', '8-amino-4-phenyl-2-methyl-1,2,3,4-tetrahydro-isoquinoline', '(+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '(+/-)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '(-)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-METHYL-4-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-8-YLAMINE', '(Nomifensine) 2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine (Nomifensine)', 'NOMIFENSINE2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-Methyl-4-phenyl-1 pound not2 pound not3 pound not4-tetrahydroisoquinolin-8-amine', '118184-50-2', '1,2,3,4-tetrahydro-2-methyl-4-phenyl-8-isoquinolinamin', '( inverted exclamation markA)-Nomifensine', 'DA-18354', '(±)-Nomifensin', 'Nomifensine', 'Nomifensine', '24526-64-5']	238.146999	2.30136	positive	mcebio	pluskal_mce_1D1_C15_id
OJZYRQPMEIEQFC-UAWLTFRCSA-N	OJZYRQPMEIEQFC	CCCCC(C)CC(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O	CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O	Limaprost	['Limaprost', '74397-12-9', 'ONO 1206', 'Limaprost [INN]', 'OP-1206', '(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid', '(2E,11-alpha,13E,15S,17S)-11,15-Dihydroxy-17,20-dimethyl-9-oxoprosta-2,13-dien-1-oic acid', 'Limaprost (INN)', 'L02U804092', 'Limaprostum [Latin]', 'Limaprostum', '11ALPHA,15S-DIHYDROXY-17S,20-DIMETHYL-9-OXO-PROSTA-2E,13E-DIEN-1-OIC ACID', '17S,20-Dimethyl-trans-delta2-PGE1', 'OP 1206', 'limaprost-alfadex', '17S,20-Dimethyl-trans-2,3-didehydro-PGE1', 'ONO1206', 'ONO-1206', 'LIMAPROST [JAN]', 'LIMAPROST [MI]', 'Ono-1206.alpha-CD', 'Limaprost alfadex [JAN]', 'OP-1206.alpha-CD', 'LIMAPROST [MART.]', 'Limaprost alpha-cyclodextrin', 'LIMAPROST [WHO-DD]', '9-Oxo-11-alpha,15-alpha-dihydroxy-17S,20-dimethylprosta-trans-2,trans-13-dienoic acid', 'SCHEMBL373011', '17a,20-dimethyl-o2-PGE1', '17-S-methyl-omega-homo-trans-delta(2)-prostaglandin E1', 'CHEMBL2107456', 'Limaprost, >=99%, crystalline', 'CHEBI:135594', 'OJZYRQPMEIEQFC-UAWLTFRCSA-N', 'DTXSID701018146', 'HMS3648D21', 'UNII-L02U804092', 'LIMAPROST ALFADEX [WHO-DD]', '17alpha,20-dimethyl-delta2-PGE1', 'EX-A4260', 'HY-B0683', 'MFCD00868275', 'OP1206', 'Limaprost alpha-cyclodextrin clathrate', 'AKOS016010151', 'DB09211', 'OP120617a,20-dimethyl-o2-PGE1', 'NCGC00344134-02', '(E)-7-((1R,2R,3R)-3-hydroxy-2-((3S,5S,E)-3-hydroxy-5-methylnon-1-en-1-yl)-5-oxocyclopentyl)hept-2-enoic acid', '2-Heptenoic acid, 7-((1R,2R,3R)-3-hydroxy-2-((1E,3S,5S)-3-hydroxy-5-methyl-1-nonenyl-5-oxocyclopentyl)-, (2E)-', 'MS-26232', 'Prosta-2,13-dien-1-oic acid, 11,15-dihydroxy-17,20-dimethyl-9-oxo-, (2E,11alpha,13E,15S,17S)-', 'NS00069853', 'D02722', 'F85020', 'LIMAPROST .ALPHA.-CYCLODEXTRIN CLATHRATE', 'SR-01000946415', 'J-501991', 'SR-01000946415-1', 'Q22075873', '(E)-7-((1R,3R)-3-hydroxy-2-((3S,5S,E)-3-hydroxy-5-methylnon-1-en-1-yl)-5-oxocyclopentyl)hept-2-enoic acid', '17α,20-dimethyl-δ2-PGE1; ONO1206; OP1206', 'Limaprost', 'Limaprost', '74397-12-9']	380.256274	3.887200000000002	negative	mcebio	pluskal_mce_1D1_C15_id
BQJODPIMMWWMFC-UHFFFAOYSA-N	BQJODPIMMWWMFC	CCN(CC)C(=O)c1cc(OC)c(O)cc1	CCN(CC)C(=O)c1cc(OC)c(O)cc1	ETHAMIVAN	['ETHAMIVAN', 'Etamivan', 'Vanillic acid diethylamide', '304-84-7', 'Emivan', 'Vandid', 'Analepticon', 'Etamivanum', 'N,N-Diethylvanillamide', 'Cardiovanil', 'Corivanil', 'Diethamivan', 'Simaron', 'Diethylvanillamide', 'Ventilone', 'Romecor', 'Sevanil', 'Benzamide, N,N-diethyl-4-hydroxy-3-methoxy-', 'N,N-Diethyl-4-hydroxy-3-methoxybenzamide', 'Cardiovamil', 'Sevinal', 'Diethylamide de vanillique', 'Vanillic acid N,N-diethylamide', 'Vanillinsaeure-diaethylamid', 'Vanillamide, N,N-diethyl-', '3-Methoxy-4-hydroxybenzoic acid diethylamide', 'Etamivan [INN]', 'NSC-406087', 'MLS000028445', 'N,N-diethyl-4-hydroxy-3-methoxy-benzamide', 'M44O63YPV9', 'DTXSID3023007', 'Ethamivan;N,N-Diethylvanillamide', 'NSC406087', 'NCGC00015397-02', 'NCGC00015397-06', 'CAS-304-84-7', 'SMR000058359', 'DTXCID103007', 'Etamivanum [INN-Latin]', 'SR-01000003047', 'Ethamivan [USAN:USP]', 'Vanillinsaeure-diaethylamid [German]', 'EINECS 206-157-3', 'NSC 406087', 'BRN 2694478', 'UNII-M44O63YPV9', 'Clairvan', 'AI3-20163', '2xdl', 'Prestwick_909', 'Vandid (TN)', 'Vanillamide,N-diethyl-', 'N, N-Diethylvanillamide', 'Opera_ID_522', 'ETHAMIVAN [MI]', 'Ethamivan (USAN/INN)', 'ETHAMIVAN [USAN]', 'Prestwick0_000500', 'Prestwick1_000500', 'Prestwick2_000500', 'Prestwick3_000500', 'Lopac-E-0137', 'ETAMIVAN [MART.]', 'ETAMIVAN [WHO-DD]', 'Lopac0_000459', 'BSPBio_000399', '4-10-00-01481 (Beilstein Handbook Reference)', 'MLS001146918', 'SCHEMBL119823', 'SPBio_002320', 'BPBio1_000439', 'CHEMBL1229908', 'vanillic acid N,N-diethyl amide', 'CHEBI:92675', 'HMS1569D21', 'HMS2094A19', 'HMS2096D21', 'HMS2231D12', 'HMS3261K20', 'HMS3369J14', 'HMS3713D21', 'Pharmakon1600-01505994', 'HY-B1096', 'Tox21_110135', 'Tox21_110136', 'Tox21_500459', 'WLN: 2N2 & VR DQ CO1', 'BDBM50482752', 'NSC759302', 'AKOS003382844', 'Tox21_110135_1', '2-METHYL-4-DIETHYLAMIDE-PHENOL', 'CCG-204551', 'CS-4684', 'DB08989', 'LP00459', 'NSC-759302', 'SDCCGSBI-0050444.P003', 'NCGC00015397-01', 'NCGC00015397-03', 'NCGC00015397-04', 'NCGC00015397-05', 'NCGC00015397-07', 'NCGC00015397-08', 'NCGC00015397-10', 'NCGC00015397-15', 'NCGC00023704-03', 'NCGC00023704-04', 'NCGC00261144-01', 'BP-12587', 'MS-23252', 'Benzamide,N-diethyl-4-hydroxy-3-methoxy-', 'SBI-0050444.P002', 'EU-0100459', 'N,N-Diethyl-4-hydroxy-3-methoxybenzamide #', 'NS00002944', 'N,N-diethyl-4-hydroxy-3-(methyloxy)benzamide', 'D04080', 'E 0137', 'F85239', 'EN300-7522809', 'J-017977', 'Q5402414', 'SR-01000003047-2', 'SR-01000003047-5', 'BRD-K38055836-001-03-9', '2DL', 'DB-047788', 'Ethamivan; N,N-Diethylvanillamide', 'ETHAMIVAN', 'Etamivan', '304-84-7']	223.120843	0.9032699999999998	positive	mcebio	pluskal_mce_1D1_C15_id
XSDAXWRCPTYNOD-UHFFFAOYSA-N	XSDAXWRCPTYNOD	CC(C)(NS(=O)(=O)c1cc2c(cc1)c(Cl)cnc2N=C(N)N)C(=O)O	CC(C)(NS(=O)(=O)c1cc2c(cc1)c(Cl)cnc2N=C(N)N)C(=O)O	UK-371804	['UK-371804', '256477-09-5', '2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid', '2-((4-chloro-1-guanidinoisoquinoline)-7-sulfonamido)-2-methylpropanoic acid', '2-(1-CARBAMIMIDAMIDO-4-CHLOROISOQUINOLINE-7-SULFONAMIDO)-2-METHYLPROPANOIC ACID', '2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid', 'substituted glycine deriv. 26', 'CHEMBL227421', 'SCHEMBL6434177', 'BDBM16152', 'BCP19928', 'EX-A1281', 'AKOS032946701', 'CS-6457', 'AC-35798', 'MS-26362', 'HY-101214', 'UK 371804', 'EN300-257778', 'G16036', 'UK 371804;UK371804;Urokinase inhibitor 1; UK-371,804; UK 371,804; UK371,804', '2-({4-chloro-1-[(diaminomethylidene)amino]isoquinoline-7-}sulfonamido)-2-methylpropanoic acid', 'I9V', 'UK371804', 'UK-371804', 'UK-371804', '256477-09-5']	385.061153	0.0175600000000009	both	mcebio	pluskal_mce_1D1_C15_id
VCNHSKHGFXUGRH-UHFFFAOYSA-N	VCNHSKHGFXUGRH	O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCNCc3c2c1cc(F)c3	O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCNCc3c2c1cc(F)c3	SCHEMBL3622084	['SCHEMBL3622084', '3-(9-Fluoro-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl)-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione', '771473-47-3', '603272-51-1', 'GSK-3 inhibitor 1', '3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;hydrochloride', '3-(9-Fluoro-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl)-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione hydrochloride', 'BCP11063', 'HY-13973A', 'MS-27846', 'C16058', '3-{6-fluoro-1,10-diazatricyclo[6.4.1.0,]trideca-2,4(13),5,7-tetraen-3-yl}-4-{imidazo[1,2-a]pyridin-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride', 'SCHEMBL3622084', 'GSK-3 inhibitor 1', '603272-51-1']	401.128803	1.29174	positive	mcebio	pluskal_mce_1D1_C15_id
OMPCVMLFFSQFIX-CONSDPRKSA-N	OMPCVMLFFSQFIX	COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)cc1	COc1c(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)cc1	maropitant	['maropitant', '147116-67-4', 'Maropitant [INN]', 'UNII-4XE2T9H4DH', '4XE2T9H4DH', '1-Azabicyclo[2.2.2]octan-3-amine, N-[[5-(1,1-dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)-, (2S,3S)-', 'DTXSID1057874', '(2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine', '(2s,3s)-2-benzhydryl-n-(5-tert-butyl-2-methoxybenzyl)quinuclidin-3-amine', '(2S,3S)-2-Benzhydryl-N-(5-(tert-butyl)-2-methoxybenzyl)quinuclidin-3-amine', '(2S,3S)-N-(5-(1,1-DIMETHYLETHYL)-2-METHOXYBENZYL)-2-(DIPHENYLMETHYL)-1-AZABICYCLO(2.2.2)OCTAN-3-AMINE', '1-Azabicyclo(2.2.2)octan-3-amine, N-((5-(1,1-dimethylethyl)-2-methoxyphenyl)methyl)-2-(diphenylmethyl)-, (2S,3S)-', 'maropitantum', 'Cerenia Tablets', 'MAROPITANT [MI]', 'Cerenia Injectable Solution', 'SCHEMBL4191004', 'MAROPITANT [GREEN BOOK]', 'CHEMBL2111099', 'DTXCID2031661', 'C32H40N2O', 'OMPCVMLFFSQFIX-CONSDPRKSA-N', 'BCP29857', 'XFA11667', 'AKOS040759096', 'AT33614', 'CS-1065', 'DB11427', 'NCGC00390625-01', 'NCGC00390625-02', 'HY-10053', 'MS-28658', 'A919562', 'Q3849795', '(2S,3S)-2-Benzhydryl-N-(5-tert-butyl-2-methoxybenzyl) quinuclidin-3-amine', 'CJ-11,972; CJ 11,972; CJ11,972; CJ-11972; CJ 11972; CJ11972', 'maropitant', 'Maropitant', '147116-67-4']	468.314064	5.695950000000006	missing	mcebio	pluskal_mce_1D1_C15_id
QGBBBLPWBSWERZ-UHFFFAOYSA-N	QGBBBLPWBSWERZ	CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1	CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1	IDF-11774	['IDF-11774', '1429054-28-3', '2-(4-(adamantan-1-yl)phenoxy)-1-(4-methylpiperazin-1-yl)ethanone', '2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone', '2-[4-(adamantan-1-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone', 'EX-A3002', 'SCHEMBL14829012', 'QGBBBLPWBSWERZ-UHFFFAOYSA-N', 'BCP31295', 'IDF11774', 'NSC805596', 's8771', 'ZB1506', 'AKOS032953955', 'NSC-805596', 'AC-35681', 'BS-15374', 'IDF 11774; IDF11774', 'PD118050', 'HY-111387', 'CS-0040309', 'D71174', '1-(4-methylpiperazin-1-yl)-2-{4-[(3r)-adamantan-1-yl]phenoxy}ethanone', '2-(4-((3r,5r,7r)-Adamantan-1-yl)phenoxy)-1-(4-methylpiperazin-1-yl)ethan-1-one', 'J3.555.016J', 'A16845', '1-(4-Methyl-1-piperazinyl)-2-[4-(1-adamantyl)phenoxy]ethanone', 'Ethanone, 1-?(4-?methyl-?1-?piperazinyl)?-?2-?(4-?tricyclo[3.3.1.13,?7]?dec-?1-?ylphenoxy)?-', 'IDF-11774', 'IDF-11774', '1429054-28-3']	368.246378	2.790080000000001	positive	mcebio	pluskal_mce_1D1_C15_id
VRSMJNVXOITYPE-XWJHKTRCSA-N	VRSMJNVXOITYPE	CCOC(=O)c1ccc(NC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)cc1	CCOC(=O)c1ccc(NC(=O)/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)cc1	13-cis-N-[4-(Ethoxycarbonyl)phenyl]retinamide	['13-cis-N-[4-(Ethoxycarbonyl)phenyl]retinamide', '251441-94-8', 'ethyl 4-[[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate', 'AKOS040744128', 'MS-28105', 'PD087756', 'HY-112077', 'CS-0043287', 'Ethyl 4-((2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamido)benzoate', '13-cis-N-[4-(Ethoxycarbonyl)phenyl]retinamide', '13-cis-N-[4-(Ethoxycarbonyl)phenyl]retinamide', '251441-94-8']	447.277344	6.898080000000007	positive	mcebio	pluskal_mce_1D1_C15_id
CMVHFGNTABZQJU-HCXYKTFWSA-N	CMVHFGNTABZQJU	CC(=O)NC1CC(NC(C)(C)C)CCC1N1CCC(Nc2ncnc3cc(C(C)(C)C)nn23)C1=O	CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O	BMS-813160	['BMS-813160', '1286279-29-5', 'BMS813160', 'BMS 813160', 'BMS 813160 - Bio-X', '83U7957287', 'Acetamide, N-((1R,2S,5R)-5-((1,1-dimethylethyl)amino)-2-((3S)-3-((7-(1,1-dimethylethyl)pyrazolo(1,5-a)-1,3,5-triazin-4-yl)amino)-2-oxo-1-pyrrolidinyl)cyclohexyl)-', 'N-((1R,2S,5R)-5-((1,1-Dimethylethyl)amino)-2-((3S)-3-((7-(1,1-dimethylethyl)pyrazolo(1,5-a)-1,3,5-triazin-4-yl)amino)-2-oxo-1-pyrrolidinyl)cyclohexyl)acetamide', 'N-[(1R,2S,5R)-5-[(1,1-Dimethylethyl)amino]-2-[(3S)-3-[[7-(1,1-dimethylethyl)pyrazolo[1,5-a]-1,3,5-triazin-4-yl]amino]-2-oxo-1-pyrrolidinyl]cyclohexyl]acetamide', 'SCHEMBL1554224', 'CHEMBL4594419', 'EX-A2604', 'BDBM50578294', 'UNII-83U7957287', 'BMS 813160 [WHO-DD]', 'AKOS040758607', 'AT32954', 'AC-31373', 'BB164193', 'MS-29009', 'HY-109593', 'CS-0033469', 'N-((1R,2S,5R)-2-((S)-3-((7-(tert-butyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)-2-oxopyrrolidin-1-yl)-5-(tert-butylamino)cyclohexyl)acetamide', 'N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(7-tert-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide', 'BMS-813160', 'BMS-813160', '1286279-29-5']	484.327423	1.5989700000000004	both	mcebio	pluskal_mce_1D1_C16_id
HZILSILAELSWKN-UHFFFAOYSA-N	HZILSILAELSWKN	CCCCCOC1CCC(NC(=O)c2c3nc(C)cc(C)n3nc2)CC1	CCCCCOC1CCC(NC(=O)c2c3nc(C)cc(C)n3nc2)CC1	LTI-291	['LTI-291', '1919820-28-2', 'Gcase activator 1', '5,7-Dimethyl-N-(4-pentoxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'V9WUN9UUU8', '5,7-Dimethyl-N-(trans-4-(pentyloxy)cyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', '5,7-dimethyl-N-((1r,4r)-4-(pentyloxy)cyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', '5,7-Dimethyl-N-(trans-4-(pentyloxy)cyclohexyl)pyrazolo(1,5-a)pyrimidine-3-carboxamide', 'Pyrazolo(1,5-a)pyrimidine-3-carboxamide, 5,7-dimethyl-N-(trans-4-(pentyloxy)cyclohexyl)-', 'UNII-V9WUN9UUU8', 'LTI291', 'SCHEMBL17739965', 'SCHEMBL19024862', 'LTI 291', 'LTI 291; LTI291', 'BCP25413', 'EX-A2518', 's1024', 'AKOS037648860', 'AC-36113', 'BS-15860', 'HY-104038', 'CS-0026754', 'D70023', 'LTI-291', 'Gcase activator 1', '1919820-28-2']	358.236876	3.215600000000002	positive	mcebio	pluskal_mce_1D1_C16_id
WXBXVVIUZANZAU-HJWRWDBZSA-N	WXBXVVIUZANZAU	CCCCCCCC=CC(=O)O	CCCCCCC/C=C\C(=O)O	(Z)-2-decenoic acid	['(Z)-2-decenoic acid', 'cis-2-decenoic acid', '15790-91-7', '(Z)-dec-2-enoic acid', 'cis-dec-2-enoic acid', '2Z-decenoic acid', '(2Z)-dec-2-enoic acid', 'C10:1n-8', '3913-85-7', '2-cis-decenoic acid', '(Z)-2-decenoicacid', '(Z)-2-Decensaeure', 'C10:1, n-8 cis', 'SCHEMBL724667', '10:1, n-8 cis', 'CHEBI:50466', 'DTXSID40418140', 'NSC62120', 'LMFA01030780', 'MFCD20543109', 'NSC-62120', 'CS-0535', 'HY-13212', 'cis-2-Decenoic acid, >=95.0% (HPLC)', 'NS00096528', 'Q15046450', 'A14966', '(Z)-2-decenoic acid', '(Z)-2-Decenoic acid', '15790-91-7']	170.13068	2.987700000000001	missing	mcebio	pluskal_mce_1D1_C16_id
FKCMADOPPWWGNZ-HTQZYQBOSA-N	FKCMADOPPWWGNZ	CC(C)C(N)C(=O)N1CCCC1B(O)O	CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O	CHEMBL65406	['CHEMBL65406', 'SCHEMBL14160998', 'BDBM50050512', 'Talabostat isomer mesylate', 'HY-13233B', 'MS-24501', 'CS-0035281', '149682-77-9', 'CHEMBL65406', 'Talabostat isomer mesylate', '149682-77-9']	214.148873	-1.0272999999999988	positive	mcebio	pluskal_mce_1D1_C16_id
HBNPJJILLOYFJU-VMPREFPWSA-N	HBNPJJILLOYFJU	COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C	COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C	Mibefradil	['Mibefradil', '116644-53-2', 'Mibefradil [INN:BAN]', 'Ro 40-5967', 'Mibefradil (INN)', 'Mibefradil HCl', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate', 'Mibefradil dihydrochloride hydrate', 'CHEMBL45816', 'CHEBI:6920', '27B90X776A', 'Acetic acid, methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester', 'MIBEFRADIL [INN]', '(1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate', 'Acetic acid, methoxy-, 2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, (1S-cis)-', 'MLS001056800', 'AC1L1TOE', 'SMR000326970', 'Lopac-M-5441', 'Ro 405967', 'Ro 40 5967', 'UNII-27B90X776A', '(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate', 'MIBEFRADIL [MI]', 'MIBEFRADIL [VANDF]', 'MIBEFRADIL [WHO-DD]', 'Lopac0_000748', 'SCHEMBL39551', '(1S-cis)-2-(2-((3-(1H-Benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl methoxyacetate', '2-(2-((3-(1H-Benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl methoxyacetate (1S-cis)-', 'MIBEFRADILDIHYDROCHLORIDE', 'GTPL2522', 'DTXSID1023318', 'BDBM78934', 'cid_16746591', 'Acetic acid, 2-methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenylester, hydrochloride (1:2)', 'BCP09875', 'ro40-5967', 'BDBM50117922', 'NSC760798', 'AKOS022185482', 'CCG-204833', 'CS-1218', 'DB01388', 'NSC-760798', 'SDCCGSBI-0050726.P002', 'NCGC00015683-01', 'NCGC00161420-01', 'NCGC00161420-03', 'NCGC00161420-04', 'NCGC00161420-12', '(1S,2S)-(2-((3-(2-benzimidazolyl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate', 'HY-15553', 'NS00001714', 'Ro-405967-001', 'C07222', 'D08217', 'Q6827783', 'BRD-K09549677-300-01-8', '(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(1-methylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl (methyloxy)acetate', '(1S,2S)-2-[2-{[3-(1H-benzimidazol-2-yl)propyl]-methylamino }ethyl]-6-fluoro- 1-isopropyl- 1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate', '(1S,2S)-2-[2-{[3-(1H-benzimidazol-2-yl)propyl]-methylamino}ethyl]-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate', '(1S,2S)-2-[2-{[3-(1H-benzimidazol-2-yl)propyl]methylamino}ethyl]-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoranyl-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyethanoate;hydrate;hydrochloride', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrate;hydrochloride', '2-{2-[3-(1H-benzoimidazol-2-yl)-propylamino]-ethyl}-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-naphthalen-2-yl ester(Mibefradil)Methoxy-acetic acid', '2-methoxyacetic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] ester;hydrate;hydrochloride', '2-methoxyacetic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester;hydrate;hydrochloride', 'Methoxy-acetic acid (1S,2S)-2-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-methyl-amino}-ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-naphthalen-2-yl ester', 'Methoxy-acetic acid 2-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-methyl-amino}-ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-naphthalen-2-yl ester', '116666-63-8', 'Mibefradil (dihydrochloride)', 'Mibefradil dihydrochloride', 'Posicor', 'MIBEFRADIL 2HCL', 'Mibefradil hydrochloride', 'Mibefradil dihydrochloride [USAN]', 'RO 40-5967/001', 'Mibefradil-dihydrochloride', '842TUP3PQ8', 'DTXSID8044204', 'NCGC00094089-01', 'Ro-40-5967/001', '(1S,2S)-(2-((3-(2-Benzimidazolyl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate, dihydrochloride', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride', 'Acetic acid, methoxy-, 2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, dihydrochloride, (1S-cis)-', 'DTXCID6024204', 'Mibefradil dihydrochloride (USAN)', '(1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate dihydrochloride', '(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate dihydrochloride', 'CAS-116666-63-8', 'UNII-842TUP3PQ8', '(1S,2S)-[2-[[3-(2-Benzimidazolyl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate, dihydrochloride', 'Posicor (TN)', 'Cerate 50', 'SCHEMBL120810', 'Ro 40-5967 dihydrochloride', 'CHEMBL1534525', 'BCP15607', 'EX-A2252', 'Tox21_111244', 'Tox21_500748', 'FD5011', 'HY-15553A', 'MFCD00881804', 'AKOS017343957', 'Tox21_111244_1', 'CCG-222052', 'CS-1189', 'LP00748', 'MIBEFRADIL DIHYDROCHLORIDE [MI]', 'MIBEFRADIL HYDROCHLORIDE [MART.]', 'MIBEFRADIL HYDROCHLORIDE [WHO-DD]', 'NCGC00161420-06', 'NCGC00261433-01', 'Ro-40-5967', 'AC-35842', 'AS-75317', 'MIBEFRADIL DIHYDROCHLORIDE [VANDF]', 'Mibefradil dihydrochloride; Ro 40-5967', 'EU-0100748', 'D05024', 'M 5441', 'SR-01000075997', 'J-003469', 'SR-01000075997-1', 'Q27269476', 'Ro 40-5967 (dihydrochloride)Ro 40-5967 (dihydrochloride)', '(1S,2S)-2-[2-[[3-(1H-Benzimidazol-2yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl methoxyacetoacetate dihydrochloride', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate dihydrochloride', '[(1S,2S)-2-[2-[3-(1H-Benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate dihydrochloride', 'Ro 40-5967; (1S,2S)-2-[2[[3-(2-benzimidazolylpropyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate dihydrochloride', 'Ro 40-5967 (dihydrochloride)', 'Mibefradil', 'Mibefradil (dihydrochloride)', '116666-63-8']	495.28972	4.678350000000004	both	mcebio	pluskal_mce_1D1_C16_id
UYJNQQDJUOUFQJ-UHFFFAOYSA-N	UYJNQQDJUOUFQJ	CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1Cl	CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1Cl	761437-28-9	['761437-28-9', 'NVP-TAE 226', 'NVP-TAE226', '2-((5-Chloro-2-((2-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide', 'TAE226', 'TAE226 (NVP-TAE226)', '2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide', 'CHEMBL458997', 'CTx0152960', '2-((5-CHLORO-2-((2-METHOXY-4-MORPHOLINOPHENYL)-AMINO)PYRIMIDIN-4-YL)AMINO)-N-METHYLBENZAMIDE', 'CTx-0152960;CTx 0152960', '2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)pyrimidin-4-ylamino)-N-methylbenzamide', '2jkk', 'TAE-226', 'UYJNQQDJUOUFQJ-UHFFFAOYSA-N', '2-[[5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide', 'BI9', 'Kinome_1212', 'NVP TAE226', 'NVPTAE 226', 'MLS006011059', 'SCHEMBL375524', 'GTPL9382', 'CHEBI:91452', 'DTXSID90433025', 'EX-A716', 'TAE 226', 'HMS3656L12', 'HMS3672E03', 'HMS3747C09', 'BCP06482', 'BDBM50334594', 'MFCD12031516', 'NSC787252', 's2820', 'AKOS016004135', 'CCG-269438', 'CS-0594', 'DB07460', 'NSC-787252', 'SB19397', 'NCGC00346931-01', 'NCGC00346931-05', '2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide', '2-[5-chloro-2-(2-methoxy-4-morpholin-4-yl-phenylamino)-pyrimidin-4-ylamino]-N-methyl-benzamide', 'AC-27408', 'AS-56281', 'HY-13203', 'SMR004702851', 'DB-355394', 'NS00071616', 'SW219314-1', 'NVP-TAE 226,CAS:761437-28-9', 'A865545', 'J-690348', 'Q27096680', '2-({5-Chloro-2-[2-methoxy-4-(4-morpholinyl)anilino]-4-pyrimidinyl}amino)-N-methylbenzamide', '2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide', '2-({5-Chloro-2-[2-methoxy-4-(morpholin-4-yl)anilino]pyrimidin-4-yl}amino)-N-methylbenzamide', '2-[5-chloro-2-[2-methoxy-4-(4-morpholinyl)phenylamino]pyrimidin-4-ylamino]-N-methylbenzamide', 'FT-0700360', '761437-28-9', 'NVP-TAE 226', '761437-28-9']	468.167666	1.40183	both	mcebio	pluskal_mce_1D1_C16_id
BJCJYEYYYGBROF-UHFFFAOYSA-N	BJCJYEYYYGBROF	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1	Flumatinib	['Flumatinib', '895519-90-1', 'flumbatinib', 'HH-GV678', 'HHGV678', 'Flumatinib free base', 'HHGV-678', 'R4009Y24AI', '895519-90-1 (free base)', '4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide', 'BenzaMide, 4-[(4-Methyl-1-piperazinyl)Methyl]-N-[6-Methyl-5-[[4-(3-pyridinyl)-2-pyriMidinyl]aMino]-3-pyridinyl]-3-(trifluoroMethyl)-', 'N-(6-methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide', 'HH-GV-678', 'UNII-R4009Y24AI', 'Hansoh Xinfu', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-3-PYRIDINYL)-3-(TRIFLUOROMETHYL)-', 'flumatinib (pseudo INN)', 'FLUMBATINIB [INN]', 'FLUMATINIB [WHO-DD]', 'GTPL9913', 'SCHEMBL4883843', 'CHEMBL3545413', 'DTXSID60237779', 'BJCJYEYYYGBROF-UHFFFAOYSA-N', 'BCP23797', 'EX-A3572', 'VKB51990', 'BDBM50529313', 'NSC830368', 'AKOS030526971', 'CS-5550', 'DB11904', 'NSC-830368', 'SB17192', 'NCGC00378614-01', '4-(4-Methylpiperazin-1-ylmethyl)-N-(6-methyl-5-(4-pyridin-3-ylpyrimidin-2-ylamino)pyridin-3-yl)-3-trifluoromethylbenzamide', 'HY-13904', 'MS-30208', 'FT-0739882', 'NS00072911', 'F85380', 'Q27287759', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-(6-METHYL-5-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PYRIDIN-3-YL)-3-TRIFLUOROMETHYL-BENZAMIDE', 'HHGV678 mesylate', 'DA-33625', 'N-[5-[[4-(3-Pyridinyl)pyrimidine-2-yl]amino]-6-methylpyridine-3-yl]-3-(trifluoromethyl)-4-[(4-methylpiperazine-1-yl)methyl]benzamide', 'Flumatinib', 'Flumatinib', '895519-90-1']	562.241642	3.2634300000000023	both	mcebio	pluskal_mce_1D1_C16_id
FUSHFOGORKZNNQ-UHFFFAOYSA-N	FUSHFOGORKZNNQ	COCCOc1ccc(-c2cn(-c3ccccc3)c3c2c(=O)[nH]cn3)cc1	COCCOc1ccc(-c2cn(-c3ccccc3)c3c2c(=O)[nH]cn3)cc1	2306178-56-1	['2306178-56-1', 'DMX-5084', 'DMX-5804', 'CID 137334091', '5-[4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one', 'BCP30841', 'SCHEMBL20898174', 'DMX 5084 pound>>DMX5084', 'DMX 5804', 'EX-A3537', 'BD168423', 'MS-25724', 'HY-111754', 'CS-0090763', 'S0268', 'G16672', '2306178-56-1', 'DMX-5804', '2306178-56-1']	361.142641	2.8450300000000013	positive	mcebio	pluskal_mce_1D1_C16_id
ZTEDNASHAWNBKQ-NCELDCMTSA-N	ZTEDNASHAWNBKQ	ON=c1cc(-c2ncc3ccsc3c2)oc2c1cc(CCCN1CCOCC1)cc2	O/N=c1\cc(-c2ncc3ccsc3c2)oc2c1cc(CCCN1CCOCC1)cc2	Foliglurax	['Foliglurax', 'Foliglurax [INN]', 'FR50CP1D6W', 'DT1687', 'PXT002331', 'PXT-002331', 'DT-1687', '1883329-53-0', 'UNII-FR50CP1D6W', 'CHEMBL4089083', '(NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine', '4H-1-Benzopyran-4-one, 6-(3-(4-morpholinyl)propyl)-2-thieno(3,2-C)pyridin-6-yl-, oxime, (4E)-', '(E)-6-(3-morpholinopropyl)-2-(thieno[3,2-c]pyridin-6-yl)-4H-chromen-4-one oxime', 'FOLIGLURAX [WHO-DD]', 'SCHEMBL17541451', 'BDBM50241580', 'AKOS040733184', 'DB15292', 'HY-108703', 'CS-0030132', 'DTXSID401337274', '2133294-96-7', 'Foliglurax (monohydrochloride)', 'Foliglurax hydrochloride', 'Foliglurax monohydrochloride', '27P8U380HS', '(NE)-N-[6-(3-morpholin-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine;hydrochloride', 'Other names 6-(3-(morpholin-4-yl)propyl)-2-(thieno(3,2-C)pyridin-6-yl)-4H-chromen-4-one oxime hydrochloride', 'UNII-27P8U380HS', 'HY-108703A', 'MS-28367', 'CS-0068027', 'PXT002331 (monohydrochloride)', 'Foliglurax', 'Foliglurax (monohydrochloride)', '2133294-96-7']	421.146013	3.8725200000000033	positive	mcebio	pluskal_mce_1D1_C16_id
HYBZWVLPALMACV-KRWDZBQOSA-N	HYBZWVLPALMACV	Cc1nc(C(=O)N2CCCC2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1	Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1	SB-674042	['SB-674042', '483313-22-0', 'SB 674042', 'SB674042', '[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone', 'CHEMBL2110363', '(S)-(5-(2-Fluorophenyl)-2-methylthiazol-4-yl)(2-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)pyrrolidin-1-yl)methanone', '[5-(2-Fluorophenyl)-2-Methyl-1,3-Thiazol-4-Yl]{(2s)-2-[(5-Phenyl-1,3,4-Oxadiazol-2-Yl)methyl]pyrrolidin-1-Yl}methanone', 'CID 10204153', 'GTPL9136', 'SCHEMBL1586957', 'DTXSID90436738', 'BDBM50423649', 'AKOS024458284', 'CS-0934', 'NCGC00379073-05', 'NCGC00379073-08', 'AC-36961', 'AS-16760', 'HY-10898', 'E98915', 'Q27088735', '[5-(2-Fluorophenyl)-2-methyl-4-thiazolyl][2(S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-1-pyrrolidinyl]methanone', '4OT', 'J3.502.628B', 'SB 674042;SB674042', 'SB-674042', 'SB-674042', '483313-22-0']	448.136925	4.230750000000004	positive	mcebio	pluskal_mce_1D1_C16_id
YRDHKIFCGOZTGD-UHFFFAOYSA-N	YRDHKIFCGOZTGD	CN1C(=O)c2c(ccs2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21	CN1C(=O)c2c(ccs2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21	XMU-MP-1	['XMU-MP-1', '2061980-01-4', '4-((5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino)benzenesulfonamide', 'CHEMBL4554938', '4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide', '4-[(5,10-Dimethyl-6-Oxo-6,10-Dihydro-5h-Pyrimido[5,4-B]thieno[3,2-E][1,4]diazepin-2-Yl)amino]benzenesulfonamide', 'XMU MP 1', '5BS', 'XUM-MP-1', 'SCHEMBL20609709', 'GTPL11812', 'BCP24967', 'EX-A2509', 'BDBM50583996', 'MFCD30377214', 's8334', 'AKOS030621725', 'CCG-268844', 'CS-5818', 'NCGC00499183-01', 'AC-35455', 'AS-35295', 'BX166961', 'HY-100526', 'A901888', 'Q27455626', '4-({2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetraazatricyclo[8.4.0.0(3),?]tetradeca-1(10),3(7),4,11,13-pentaen-13-yl}amino)benzenesulfonamide', '4-({2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetraazatricyclo[8.4.0.0(3),?]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl}amino)benzenesulfonamide', '4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide', '4-[(6,10-Dihydro-5,10-dimethyl-6-oxo-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide', 'XMU-MP-1', 'XMU-MP-1', '2061980-01-4']	416.07253	0.2212300000000006	positive	mcebio	pluskal_mce_1D1_C17_id
BIZKIHUJGMSVFD-MNOVXSKESA-N	BIZKIHUJGMSVFD	NCC(=O)N1CC(NC(=O)c2ccccc2)CC1C(=O)O	NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O	DANEGAPTIDE	['DANEGAPTIDE', '943134-39-2', 'GAP-134', '(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid', 'ZP1609', 'PA0Y7735AT', '943134-39-2 (free base)', 'ZP-1609', 'glycyl-(4R)-4-(benzoylamino)-L-proline', 'L-Proline, glycyl-4-(benzoylamino)-, (4R)-', '(2S,4R)-4-benzamido-1-glycylpyrrolidine-2-carboxylic acid', 'Danegaptide [USAN]', 'Danegaptide [USAN:INN]', 'UNII-PA0Y7735AT', '[2s,4r]-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid', 'DANEGAPTIDE [INN]', 'Danegaptide (USAN/INN)', 'DANEGAPTIDE [WHO-DD]', 'CHEMBL560592', 'SCHEMBL2399763', 'BIZKIHUJGMSVFD-MNOVXSKESA-N', 'CHEBI:177853', 'DTXSID201026039', 'AKOS030527026', 'CS-1100', 'DB11821', 'HY-10913', 'NS00072457', 'D09599', 'D95155', 'A917262', 'Q27286426', '(2S,4R) 1-(2-Amino-acetyl)-4-benzoylamino-pyrrolidine-2-carboxylic acid', '(2S4R) 1-(2-Amino-acetyl)-4-benzoylamino-pyrrolidine-2-carboxylic acid', '(2S4R)1-(2-Amino-acetyl)-4-benzoylamino-pyrrolidine-2-carboxylic acid', '(2S,4R)-1-(AMINOACETYL)-4-(BENZOYLAMINO)PYRROLIDINE-2-CARBOXYLIC ACID', 'GAP-134;ZP 1609', 'Danegaptide;ZP1609;GAP134;GAP 134;ZP-1609;ZP 1609', '943133-81-1', 'Danegaptide Hydrochloride', 'GAP-134 Hydrochloride', 'GAP-134 (Hydrochloride)', '(2S,4R)-1-(2-Aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic Acid Hydrochloride', '(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride', 'ZP 1609 Hydrochloride', 'danegaptide hcl', 'GAP-134 (Hydrochloride);ZP 1609 Hydrochloride', 'CHEMBL453105', 'SCHEMBL2399462', 'DTXSID60659497', 'HY-10913A', 'CS-1101', 'MS-24899', 'F84886', 'A916769', '(4R)-Glycyl-4-(benzoylamino)-L-proline hydrochloride (1:1)', 'Glycyl-(4R)-4-benzamido-L-proline--hydrogen chloride (1/1)', 'Danegaptide Hydrochloride;ZP1609 Hydrochloride;GAP134 Hydrochloride;GAP 134 Hydrochloride;ZP-1609 Hydrochloride;ZP 1609 Hydrochloride', 'GAP-134 (Hydrochloride); ZP 1609 Hydrochloride', 'DANEGAPTIDE', 'Danegaptide Hydrochloride', '943133-81-1']	291.121906	-0.6255099999999985	both	mcebio	pluskal_mce_1D1_C17_id
VCDQAPTULMMFKX-UHFFFAOYSA-N	VCDQAPTULMMFKX	N#Cc1c(-c2cccs2)nc(SCc2cc(-c3n[nH]nn3)ccc2)[nH]c1=O	N#Cc1c(-c2cccs2)nc(SCc2cc(-c3n[nH]nn3)ccc2)[nH]c1=O	TES-991	['TES-991', '1883602-20-7', 'CHEMBL4072240', '6-Oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile', 'SCHEMBL17548494', 'BDBM50247642', 'AKOS040740206', 'MS-26595', 'HY-112619', 'CS-0058450', 'A936379', 'TES-991', 'TES-991', '1883602-20-7']	393.04665	2.7649	both	mcebio	pluskal_mce_1D1_C17_id
JIZGLOVJKCSHTH-HNNXBMFYSA-N	JIZGLOVJKCSHTH	Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)NC3CCOC3)ccc2)c1	Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1	JNJ-632	['JNJ-632', '1572510-42-9', '(S)-N-(4-fluoro-3-methylphenyl)-3-(N-(tetrahydrofuran-3-yl)sulfamoyl)benzamide', 'N-(4-fluoro-3-methylphenyl)-3-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide', 'C18H19FN2O4S', 'CHEMBL4159471', 'N-(4-fluoro-3-methylphenyl)-3-{[(3S)-oxolan-3-yl]sulfamoyl}benzamide', 'JNJ632', 'SCHEMBL17115697', 'JNJ 632; JNJ632', 'BCP29384', 'EX-A1978', 'JNJ-632?', 'XMC51042', 'BDBM50288738', 'MFCD31692402', 'AKOS037648903', 'AC-35561', 'BS-15992', 'HY-112564', 'CS-0046637', 'S0796', 'D80949', 'JNJ-632', 'JNJ-632', '1572510-42-9']	378.104956	1.85558	both	mcebio	pluskal_mce_1D1_C17_id
FZNINMHMRBYDPR-UHFFFAOYSA-N	FZNINMHMRBYDPR	Brc1ccc(CCCCn2ccnc2)cc1	Brc1ccc(CCCCn2ccnc2)cc1	Heme Oxygenase-1-IN-1	['Heme Oxygenase-1-IN-1', '1093058-52-6', 'HO-1-IN-1', '1-[4-(4-bromophenyl)butyl]-1H-imidazole', '1-[4-(4-bromophenyl)butyl]imidazole', 'CHEMBL4456149', '1-(4-(4-Bromophenyl)butyl)-1H-imidazole', 'SCHEMBL9996131', 'FZNINMHMRBYDPR-UHFFFAOYSA-N', 'BDBM50535263', 'AKOS040733393', 'MS-23956', 'HY-111798', 'CS-0092389', 'Heme Oxygenase-1-IN-1', 'HO-1-IN-1', '1093058-52-6']	278.041861	3.6137900000000016	positive	mcebio	pluskal_mce_1D1_C17_id
XFJAMQQAAMJFGB-ZQGJOIPISA-N	XFJAMQQAAMJFGB	CCc1c(Cc2cc3c(cc2)OCCO3)cc(C2OC(CO)C(O)C(O)C2O)cc1	CCc1c(Cc2cc3c(cc2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Licogliflozin	['Licogliflozin', '1291094-73-9', 'LIK066', 'LIK-066', 'Licogliflozin [INN]', '57J06X6EI0', 'UNII-57J06X6EI0', '(2S,3R,4R,5S,6R)-2-(3-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)methyl)-4-ethylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', 'D-Glucitol, 1,5-anhydro-1-C-(3-((2,3-dihydro-1,4-benzodioxin-6-yl)methyl)-4-ethylphenyl)-, (1S)-', 'LICOGLIFLOZIN [WHO-DD]', 'SCHEMBL1670083', 'CHEMBL4297625', 'GTPL10654', 'XFJAMQQAAMJFGB-ZQGJOIPISA-N', 'GLXC-26332', 'EX-A4918', 'BDBM50560402', 'AKOS040741952', 'DB15048', 'AC-37000', 'example 62 [WO2011048112A1]', 'MS-27244', 'HY-109092', 'CS-0039387', '(1S)-1,5-Anhydro-1-C-[3-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-ethylphenyl]-D-glucitol', '(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-4-ethyl-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', 'Licogliflozin', 'Licogliflozin', '1291094-73-9']	416.183503	-0.0177600000000004	both	mcebio	pluskal_mce_1D1_C17_id
QMOGCCYGOPYYNT-UHFFFAOYSA-N	QMOGCCYGOPYYNT	CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3c1cc(C(=O)O)cc3)c1c(cc(OC(C)=O)cc1)O2	CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3c1cc(C(=O)O)cc3)c1c(cc(OC(C)=O)cc1)O2	6-Carboxyfluorescein diacetate	"['6-Carboxyfluorescein diacetate', '6-Cfda', '3348-03-6', ""3',6'-Diacetoxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-6-carboxylic acid"", '6-carboxyfluoresceine diacetate', ""3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid"", 'MFCD00036871', '6-Carboxy-di-O-acetylfluorescein', 'SCHEMBL5277430', 'DTXSID80187121', 'QMOGCCYGOPYYNT-UHFFFAOYSA-N', 'HY-D0721', ""6-Carboxy-3',6'-diacetylfluorescein"", 'AKOS016008567', 'CS-3853', 'AS-32997', 'PD063613', 'C3710', 'FT-0621011', '6-Carboxyfluorescein diacetate, ~95% (HPLC)', 'C-1830', 'A853835', ""Spiro(phthalan-1,9'-xanthene)-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-, diacetate"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid, 3',6'-bis(acetyloxy)-3-oxo-"", 'DB-081115', '6-Carboxyfluorescein diacetate', '6-CFDA', '3348-03-6']"	460.079432	1.68021	both	mcebio	pluskal_mce_1D1_C17_id
RSEPBGGWRJCQGY-RBRWEJTLSA-N	RSEPBGGWRJCQGY	CCCCC(=O)OC1CCC2C3CCc4c(ccc(O)c4)C3CCC12C	CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C	estradiol valerate	"['estradiol valerate', '979-32-8', 'Estradiol 17-valerate', 'Estradiol valerianate', 'Delestrogen', 'Oestradiol valerate', 'Estraval', 'Neofollin', 'Femogex', 'Atladiol', 'Climaval', 'Deladiol', 'Duratrad', 'Progynova', 'Estate', 'Dura-estradiol', 'Exten strone', 'Progynon-Depot', 'Depo estro med', 'Repo-Estra', 'Delestrogen 4X', 'Estraval PA', 'Estraval 2X', 'Estroval-10', 'Pelanin', 'Depo-Estro-Med', 'Cyclocur', 'Femogen-L.A.', 'Gynokadin', 'Merimono', 'Postoval', 'Primogyna', 'Nuvelle', 'Ronfase', 'Estradiol Depot', 'Primogyn-Depot', 'Altadiol', 'Gynogen L.A. 20', 'Gynogen L.A. 40', 'ESTRADIOL, 17-VALERATE', 'Estradiol 17beta-valerate', 'beta-Estradiol 17-valerate', 'NSC-17590', 'Deladumone', 'CCRIS 5571', 'EINECS 213-559-2', 'NSC 17590', 'component of Ditate', 'UNII-OKG364O896', '17-BETA-ESTRADIOL 17-VALERATE', 'Estradioli valeras [INN-Latin]', 'DTXSID8023004', 'OKG364O896', ""Valerate d'estradiol [INN-French]"", 'B-Estradiol 17-valerate', 'Valerato de estradiol [INN-Spanish]', 'component of Deluteval 2X', 'Estradiol 17.beta.-valerate', '3-Hydroxy-17beta-valeroyloxyestra-1,3,5(10)-triene', 'component of Mal-O-Fem L.A', 'Estradiol valerate (Standard)', '.beta.-estradiol 17-valerate', 'MLS000028449', 'DTXCID903004', 'CHEBI:31561', 'NSC17590', '3-Hydroxy-17beta-valeroyloxyestra-1,3,5(10)-trien', 'MFCD00056541', 'Estradiol valerate [USP:INN:BAN:JAN]', 'SMR000058346', 'Estra-1,3,5(10)-triene-3,17-diol(17beta)-, 17-pentanoate', 'Estra-1,3,5(10)-triene-3,17-diol (17-beta)-, 17-pentanoate', 'DITATE-DS COMPONENT ESTRADIOL VALERATE', 'ESTRADIOL VALERATE COMPONENT OF DITATE-DS', '[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate', '17-pentanoyl-estra-1,3,5(10)-triene-3,17beta-diol', 'Estradioli valeras (INN-Latin)', 'Gynogen L.A. 10', '(17beta)-3-hydroxyestra-1,3,5(10)-trien-17-yl valerate', 'Valergen', 'ESTRADIOL VALERATE (MART.)', 'ESTRADIOL VALERATE [MART.]', ""Valerate d'estradiol (INN-French)"", 'ESTRADIOL VALERATE (USP-RS)', 'ESTRADIOL VALERATE [USP-RS]', 'Valerato de estradiol (INN-Spanish)', 'Estradiol valerate (VAN)', 'Estradioli valeras', 'Estradiol valerate (USP:INN:BAN:JAN)', 'ESTRADIOL VALERATE (EP MONOGRAPH)', 'ESTRADIOL VALERATE [EP MONOGRAPH]', 'estradiol valeriante', 'ESTRADIOL VALERATE (USP MONOGRAPH)', 'ESTRADIOL VALERATE [USP MONOGRAPH]', ""Valerate d'estradiol"", 'Valerato de estradiol', 'Oestradiol-17b-valerate', 'Pelanin depot', 'estradiol-valerate', 'Gynogen LA', 'Deladumone (TN)', 'NCGC00094673-01', 'Gynogen L.A.10', 'ST075188', 'Estradiol valerate ICRS', 'Opera_ID_444', '-Estradiol 17-valerate', 'Estradiol 17?-valerate', '1,3,5(10)-Estratriene-3,17beta-diol 17-pentanote', 'CHEMBL1511', 'SCHEMBL40563', 'MLS001146931', 'GTPL7655', 'ESTRADIOL VALERATE [INN]', 'ESTRADIOL VALERATE [JAN]', 'HY-B0672R', 'ESTRADIOL VALERATE [VANDF]', 'HMS2232L17', 'HMS3259C12', 'HMS3715B21', '(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl pentanoate', '[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate', 'BCP11918', 'Estradiol valerate (JAN/USP/INN)', 'ESTRADIOL VALERATE [WHO-DD]', 'HY-B0672', 'ESTRADIOL 17-VALERATE [MI]', 'Tox21_111312', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-pentanoate', 'LMST02010039', 's3149', 'AKOS005267158', 'Estradiol-17-valerate; 1,3,5(10)-Estratriene-3,17b-diol 17-pentanote', 'CCG-221130', 'DB13956', 'ESTRADIOL VALERATE [GREEN BOOK]', 'FD12049', 'KS-5213', 'NC00560', 'ESTRADIOL VALERATE [ORANGE BOOK]', 'Estradiol valerate for system suitability', 'NCGC00018166-02', 'NCGC00018166-14', '(1S,11S,14S,15S,10R)-5-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]hepta deca-2,4,6-trien-14-yl pentanoate', 'CAS-979-32-8', 'CPD000058346', 'CS-0694761', 'E0876', 'D01413', 'AB00382980_15', 'A845765', 'EN300-23841039', 'SR-01000003061', 'Q-201506', 'Q5401768', 'SR-01000003061-3', '1,3,5(10)-Estratrien-3,17beta-Diol 17-Valerate', 'BRD-K66766661-001-19-2', 'Estra-1,3,5(10)-triene-3,17beta-diol 17-petanoate', '(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 17-valerate', '(17beta)-3-hydroxyestra-1(10),2,4-trien-17-yl pentanoate', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 17-pentanoate', 'ESTRA-1,3,5(10)-TRIENE-3,17-DIOL(17.BETA.)-, 17-PENTANOATE', '(1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl pentanoate', '[(8R,9S,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate', 'pentanoic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester', 'β-Estradiol 17-valerate', 'estradiol valerate', 'Estradiol valerianate', '979-32-8']"	356.235145	4.778470000000005	missing	mcebio	pluskal_mce_1D1_C17_id
UFCLZKMFXSILNL-RVXRWRFUSA-N	UFCLZKMFXSILNL	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=Cc1cc(O)c(O)cc1	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1	57378-72-0	"['57378-72-0', 'Isochlorogenic acid C', '4,5-Dicaffeoylquinic acid', '4,5-Di-O-caffeoylquinic acid', '3,4-DICQA', '89886-30-6', 'UNII-E57A0DKE0B', 'E57A0DKE0B', 'Isochlorogenic acid C(4,5)', '4,5-DCQA', 'CHEMBL177126', 'MFCD10566623', '3,4-Di-O-Caffeoylquinic acid', 'NSC-649410', '(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid', 'Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1R,3R,4S,5R)-', 'Isochlorogenic acid b', '(1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylic acid', '(1R,3R,4S,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid', 'Cyclohexanecarboxylic acid,3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-,(1R,3R,4S,5R)-', '(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid', 'isochlorogenic-acid-c', '4,5-Dicaffeoylquinic acids', '3,4-di-O-caffeoylquinicacid', ""Isochlorogenic acid C(4,5')"", '3,4-DCQA', 'SCHEMBL15396049', 'ACon1_000313', 'methyl-3,5-di-O-caffeoylquinate', 'CHEBI:141136', '14534-61-3', 'HY-N0058', 'BDBM50056908', 's9034', 'AKOS025402182', 'AC-6052', 'CCG-269823', 'CS-3771', 'NCGC00180681-01', 'NCGC00180681-02', 'NCGC00180681-03', '1ST15169', 'AS-74958', '4,5-Bis(3,4-dihydroxycinnamoyl)quinic acid', 'Q-100399', 'Q27276885', '4,5-Di-O-caffeoylquinic acid, >=85% (LC/MS-ELSD)', '(1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylicacid', '(1R,3R,4S,5R)-3,4-bis(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,5-dihydroxycyclohexanecarboxylic acid', '(1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,5-dihydroxy-cyclohexanecarboxylic acid', '(4S,1R,3R,5R)-3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid', '3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid', '4,5-dicaffeoyl quinic acid', 'Isochlorogenic acid I', '57378-72-0', '4,5-Dicaffeoylquinic acid', '57378-72-0']"	516.126776	-0.9294600000000004	both	mcebio	pluskal_mce_1D1_C17_id
RVAQIUULWULRNW-UHFFFAOYSA-N	RVAQIUULWULRNW	CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1	CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1	Ganetespib	['Ganetespib', '888216-25-9', 'Ganetespib (STA-9090)', 'STA-9090', 'STA9090', 'STA 9090', 'Ganetespib [USAN]', 'Ganetespib(STA-9090)', '5-[2,4-Dihydroxy-5-(1-methylethyl)phenyl]-2,4-dihydro-4-(1-methyl-1H-indol-5-yl)-3H-1,2,4-triazol-3-one', 'Ganetespib (USAN)', '3-(2,4-Dihydroxy-5-isopropylphenyl)-4-(1-methyl-1H-indol-5-yl)-1H-1,2,4-triazol-5(4H)-one', '2E8412Y946', '3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one', '3-[2,4-Dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one', '5-(2,4-Dihydroxy-5-(1-methylethyl)phenyl)-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H- 1,2,4-triazol-3-one', '5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H- 1,2,4-triazol-3-one', '5-[2,4-Dihydroxy-5-(Propan-2-Yl)phenyl]-4-(1-Methyl-1h-Indol-5-Yl)-2,4-Dihydro-3h-1,2,4-Triazol-3-One', 'Ganetespib [USAN:INN]', 'Genetespib', '3-(2,4-Dihydroxy-5-isopropylphenyl)-4-(1-methylindol-5-yl)-5-hydroxy-4H-1,2,4-triazole', 'UNII-2E8412Y946', '5-(2,4-DIHYDROXY-5-(PROPAN-2-YL)PHENYL)-4-(1-METHYL-1H-INDOL-5-YL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE', 'Ganetespib,STA-9090', 'GANETESPIB [INN]', 'GANETESPIB [WHO-DD]', 'SCHEMBL419750', 'CHEMBL2103879', 'EX-A250', 'CHEBI:177770', 'RVAQIUULWULRNW-UHFFFAOYSA-N', 'DTXSID401025663', 'HMS3654K12', 'HMS3673E09', 'AMY16782', 'BCP22669', 'BDBM50439621', 'MFCD22420818', 'NSC765435', 'NSC777169', 's1159', 'AKOS025396037', 'AKOS026750420', 'AKOS032947228', 'CCG-268213', 'CS-0697', 'DB12047', 'NSC-765435', 'NSC-777169', 'SB16526', '3-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(1-methyl-indol-5-yl)-5-hydroxy-[1,2,4]triazole', 'NCGC00346678-01', 'NCGC00346678-04', '4-(5-hydroxy-4-(1-methyl-1H-indol-5-yl)-4H-1,2,4-triazol-3-yl)-6-isopropylbenzene-1,3-diol', 'AC-32480', 'AS-35117', 'HY-15205', 'PD087148', 'BCP0726000115', 'FT-0700397', 'NS00072503', 'SW220253-1', 'D10126', 'STA-9090; STA9090; STA 9090', 'Q27254612', 'Z2235801986', 'TRIAZOLONE DERIVATIVE INHIBITOR OF HEAT SHOCK PROTEIN 90', '3-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(N-methyl-indol-5-yl)-5-hydroxy-[1,2,4]triazole', '3H-1,2,4-Triazol-3-one, 5-(2,4-dihydroxy-5-(1-methylethyl)phenyl)-2,4-dihydro-4-(1- methyl-1H-indol-5-yl)-', '3H-1,2,4-TRIAZOL-3-ONE, 5-(2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL)-2,4-DIHYDRO-4-(1-METHYL-1H-INDOL-5-YL)-', '5-(2,4-DIHYDROXY-5-ISOPROPYLPHENYL)-4-(1-METHYLINDOL-5-YL)-2H-1,2,4-TRIAZOL-3-ONE', '(5Z)-5-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-4-(1-methylindol-5-yl)-1,2,4-triazolidin-3-one', 'Ganetespib - STA-9090', '2,4-Dihydro-5-[2,4-dihydroxy-5-isopropylphenyl]-4-(1-methyl-1H-indol-5-yl)-3H-1,2,4-triazol-3-one', 'Ganetespib', 'Ganetespib', '888216-25-9']	364.153541	2.17581	positive	mcebio	pluskal_mce_1D1_C17_id
DUDNZBPCJBAIFT-UHFFFAOYSA-N	DUDNZBPCJBAIFT	c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1	c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1	1281681-54-6	['1281681-54-6', 'VP3.15', 'VP-3.15', '(Z)-N-(2-Morpholinoethyl)-2,3-diphenyl-1,2,4-thiadiazol-5(2H)-imine', 'N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine', 'CHEMBL2022421', 'CHEMBL2027989', 'SCHEMBL11897656', 'SCHEMBL17923382', 'GLXC-25241', 'BCP31223', 'BDBM50382603', 'AKOS040740540', 'SB17405', 'HY-128879', 'CS-0101861', 'N-(2-Morpholinoethyl)-2,3-diphenyl-1,2,4-thiadiazol-5(2H)-imine', '1281681-33-1', 'VP3.15 (dihydrobromide)', 'VP3.15 dihydrobromide', 'N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;dihydrobromide', 'VP3.15 2HBr', 'SCHEMBL11897228', 'BCP31222', 'EX-A3168', 'ZB1603', 'HY-128879A', 'MS-29776', 'CS-0101863', 'VP-3.15 dihydrobromide;VP3.15 2HBr;VP-3.15 2HBr', '(Z)-N-(2,3-diphenyl-1,2,4-thiadiazol-5(2H)-ylidene)-2-morpholinoethanamine dihydrobromide', '(Z)-N-(2-Morpholinoethyl)-2,3-diphenyl-1,2,4-thiadiazol-5(2H)-imine dihydrobromide', '(Z)-N-(2-Morpholinoethyl)-2,3-diphenyl-1,2,4-thiadiazol-5(2H)-iminedihydrobromide', '1281681-54-6', 'VP3.15 (dihydrobromide)', '1281681-33-1']	366.151432	3.163560000000002	positive	mcebio	pluskal_mce_1D1_C18_id
ZFLWDHHVRRZMEI-CYBMUJFWSA-N	ZFLWDHHVRRZMEI	COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F	COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F	98791-67-4	['98791-67-4', '(R)-(+)-BAY K 8644', 'methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate', '(R)-(+)-Bay-K-8644', 'Bay-K-8644 (R)-(+)-', 'CHEMBL105672', '(4R)-1,4-Dihydro-2,6-dimethyl-5-nitro-4-[2-trifluoromethyl)phenyl]-3-pyridinecarboxylic acid methyl ester', '(+)-BAY-k-8644', 'R(+)-BAY K 8644', 'Tocris-1546', 'BIDD:PXR0106', 'SCHEMBL718828', '(R)-BayK8644', '(R)-Bay K8644', '(+)-BayK8644', '(R)-Bay-K-8644', 'DTXSID00913080', '(+)-Bay K8644', 'CHEBI:108583', 'CHEBI:131349', 'ZFLWDHHVRRZMEI-CYBMUJFWSA-N', 'HMS3268C15', 'YDA79167', 'BK8644', 'AKOS024456657', 'Bay-K-8644(R)-(+)-', 'CS-3614', 'BAY K8644, (+)-', 'NCGC00025210-01', 'NCGC00161392-01', 'HY-15125', 'MS-25574', 'BAY-K-8644-(+/-)', 'Bay-K-8644 ((R)-(+)-)', 'E98637', 'A916225', 'EN300-18543981', 'BRD-K16695519-001-01-6', '(4R)-1,4-DIHYDRO-2,6-DIMETHYL-5-NITRO-4-[(2-TRIFLUOROMETHYL)PHENYL]-3-PYRIDINECARBOXYLIC ACID METHYL ESTER', 'R(+)Bay K 8644', '98791-67-4', '(R)-(+)-Bay-K-8644', '98791-67-4']	356.098392	3.237980000000001	negative	mcebio	pluskal_mce_1D1_C18_id
UQNAFPHGVPVTAL-UHFFFAOYSA-N	UQNAFPHGVPVTAL	NS(=O)(=O)c1cccc2c3[nH]c(=O)c(=O)[nH]c3cc([N+](=O)[O-])c12	NS(=O)(=O)c1cccc2c3[nH]c(=O)c(=O)[nH]c3cc([N+](=O)[O-])c12	nbqx	['nbqx', '118876-58-7', '2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline', 'NBQX disodium salt', 'FG 9202', '2,3-Dihydroxy-6-nitro-7-sulfamoyl-benzo(f)quinoxaline', '6-Nitro-7-sulfamoylbenzo(f)quinoxaline-2,3-dione', '6-Nitro-7-sulfamoylbenzo[f]quinoxaline-2,3-Dione', '6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide', 'FG-9202', '8LZ6Q43V2S', 'CHEMBL222519', 'CHEBI:31073', '6-nitro-2,3-dioxo-1,2,3,4-tetrahydrobenzo[f]quinoxaline-7-sulfonamide', '2,3-dihydroxy-6-nitro-7-sulfamoylbenzo(f)quinoxaline', 'NBQX disodium salt hydrate', '2,3-Dioxo-6-nitro-1,2,3,4-tetrahydrobenzo[f]quinoxaline -7-sulfonamide', '2,3-Dioxo-6-nitro-1,2,3,4-tetrahydrobenzo[f]quinoxaline-7-sulfonamide', 'Benzo(f)quinoxaline-7-sulfonamide, 1,2,3,4-tetrahydro-6-nitro-2,3-dioxo-', '2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline', 'Benzo[f]quinoxaline-7-sulfonamide, 1,2,3,4-tetrahydro-6-nitro-2,3-dioxo-', 'NBQX hydrate', '3-Hydroxy-6-nitro-7-sulfamoyl-benzo[f]quinoxalin-2-ol anion', 'SBB066176', 'Tocris-0373', '1,2,3,4-Tetrahydro-6-nitro-2,3-dioxo-benzo[f]quinoxaline-7-sulfonamide hydrate', '1,2,3,4-Tetrahydro-6-nitro-2,3-dioxobenzo(f)quinoxaline-8-sulfonamide', 'Biomol-NT_000220', 'UNII-8LZ6Q43V2S', 'Lopac0_000912', 'SCHEMBL120375', 'BPBio1_001312', 'C12H8N4O6S', 'GTPL4264', 'FG 9202 disodium salt hydrate', 'NBQX (FG9202)', 'DTXSID60152256', 'UQNAFPHGVPVTAL-UHFFFAOYSA-N', 'HMS3266I19', 'HMS3411G09', 'HMS3675G09', 'BCP27821', 'EX-A3513', 'BDBM50207594', 'HB0442', 'MFCD11046016', 's9686', 'AKOS005066691', 'AKOS015895698', 'MB01584', 'NCGC00024559-01', 'NCGC00024559-02', 'AC-36382', 'BN167535', 'HY-15068', 'CS-0003737', 'FT-0621269', 'A11933', 'Q972076', 'SR-01000597617', 'SR-01000597617-1', 'BRD-K11796549-001-01-1', 'BRD-K11796549-001-02-9', 'BRD-K47717570-304-01-5', '2,3-dihydroxy-6-nitro-7-sulphamoyl-benzo[f]quinoxaline', '2,3-DIHYDROXY-6-NITROBENZO[F]QUINOXALINE-7-SULFONAMIDE', '2,3-Dihydroxy-6-nitro-benzo[f]quinoxaline-7-sulfonic acid amide', '6-nitro-2,3-dioxo-1H,2H,3H,4H-benzo[f]quinoxaline-7-sulfonamide', '1,2,3,4-tetrahydro-6-nitro-2,3-dioxobenzo[f]quinoxaline-7-sulfonamide', '6-Nitro-2,3-dioxo-2,3-dihydro-benzo[f]quinoxaline-7-sulfonic acid amide', '6-Nitro-2,3-dioxo-1,2,3,4,4a,10b-hexahydro-benzo[f]quinoxaline-7-sulfonic acid amide', '6-Nitro-2,3-dioxo-1,2,3,4-tetrahydro-benzo[f]quinoxaline-7-sulfinic acid amide', '6-Nitro-2,3-dioxo-1,2,3,4-tetrahydro-benzo[f]quinoxaline-7-sulfonic acid amide', '1,2,3,4-Tetrahydro-6-nitro-2,3-dioxo-benzo[f]quinoxaline-7-sulfonamide disodium salt hydrate', 'FG9202', 'nbqx', 'NBQX', '118876-58-7']	336.016455	0.3795200000000004	negative	mcebio	pluskal_mce_1D1_C18_id
RGJOJUGRHPQXGF-INIZCTEOSA-N	RGJOJUGRHPQXGF	CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOCC3C)n2)cc1	CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOC[C@@H]3C)n2)cc1	GDC-0349	"['GDC-0349', '1207360-89-1', '(S)-1-ethyl-3-(4-(4-(3-methylmorpholino)-7-(oxetan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl)urea', 'CHEMBL2331680', '579255I6O9', 'RG-7603', 'RGJOJUGRHPQXGF-INIZCTEOSA-N', 'UNII-579255I6O9', '1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea', 'MLS006011173', 'SCHEMBL1831520', 'DTXSID40152996', 'GDC0349', 'BCP06869', 'EX-A2248', 'GDC 0349', 'BDBM50428123', 'NSC771532', 'NSC780878', 'NSC800987', 'RG7603', 's8040', 'AKOS027420911', 'CCG-264711', 'CS-0700', 'DB13072', 'NSC-771532', 'NSC-780878', 'NSC-800987', 'AC-31525', 'HY-15248', 'MS-28232', ""N-Ethyl-N'-[4-[5,6,7,8-tetrahydro-4-[(3S)-3-methyl-4-morpholinyl]-7-(3-oxetanyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea"", 'SMR004702942', 'NS00073071', 'SW220121-1', 'F84826', 'Q27261488', '3-ethyl-1-(4-{4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl}phenyl)urea', 'GDC-0349', 'GDC-0349', '1207360-89-1']"	452.253589	1.0163400000000011	both	mcebio	pluskal_mce_1D1_C18_id
LIYLICKKTYEDQP-UHFFFAOYSA-N	LIYLICKKTYEDQP	CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1	CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1	BPR1M97	['BPR1M97', '2059904-66-2', 'SCHEMBL20788081', 'CHEMBL4092125', '3,4-dichloro-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide', 'BPR1M97; 3,4-Dichloro-N-((1,2,3,4-tetrahydro- 2-methylisoquinolin-1-yl)methyl)benzamide', '3,4-Dichloro-N-((2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)benzamide', 'BDBM50009239', 'AKOS040732644', '3,4-Dichloro-N-[(1,2,3,4-tetrahydro-2-methyl-1-isoquinolinyl)methyl]benzamide', 'MS-25386', 'HY-128865', 'CS-0101565', 'BPR1M97', 'BPR1M97', '2059904-66-2']	348.079619	3.7882700000000025	positive	mcebio	pluskal_mce_1D1_C18_id
ZFLWDHHVRRZMEI-ZDUSSCGKSA-N	ZFLWDHHVRRZMEI	COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F	COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F	98625-26-4	['98625-26-4', '(S)-(-)-BAY K 8644', 'Bay-K-8644 (S)-(-)-', 'methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate', 'Bay-K-8644 ((S)-(-)-)', '(-)-(S)-BayK8644', '(S)-(-)-Bay K8644', '(S)-(-)-Bay-K-8644', 'CHEMBL283013', 'BAY K-8644', '(-)-BAY-k-8644', 'S(-)-BAY K 8644', 'Tocris-1544', 'Lopac-B-112', '(S)-BayK8644', '(S)-Bay K8644', 'GTPL4065', 'SCHEMBL2845539', '(-)-BayK8644', '(S)-Bay-K-8644', 'CHEBI:93962', 'DTXSID50424954', '(-)-Bay K8644', 'CHEBI:131347', 'ZFLWDHHVRRZMEI-ZDUSSCGKSA-N', 'HMS3268C17', 'HMS3412J09', 'HMS3676J09', 'BCP23923', 'YDA62526', 'S(-)-BAY K8644', 'MFCD00153769', 'AKOS024456658', 'Bay-K-8644(S)-(-)-', 'CS-3615', 'BAY K 8644, S(-)-', 'BAY K8644, (-)-', 'BAY-K-8644-(s)-(-)', 'NCGC00015124-01', 'NCGC00015124-02', 'NCGC00025209-01', 'BS-18022', 'HY-15124', 'S-(-)-1,4-Dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylic acid methyl ester', 'D71053', 'A916222', 'EN300-18543982', 'SR-01000597584', 'SR-01000597584-1', '(S)-(-)-Bay K8644, >=98% (HPLC), solid', 'BRD-K14329163-001-01-3', 'Q27088741', '(S)-(-)-Bay-K-8644;(-)-BAY-R-5417;(-)-BAY-K-8644', 'Bay-K-8644 ((S)-(-)-); (-)-BAY-R-5417; (-)-BAY-K-8644', '(4S)-1,4-Dihydro-2,6-dimethyl-5-nitro-4-[2-trifluoromethyl)phenyl]-3-pyridinecarboxylic acid methyl ester', 'Methyl (S)-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate', '98625-26-4', '(S)-(-)-Bay-K-8644', '98625-26-4']	356.098392	3.237980000000001	negative	mcebio	pluskal_mce_1D1_C18_id
VGRLXWFIXGZRMS-UHFFFAOYSA-N	VGRLXWFIXGZRMS	O=C(c1cnc(NCc2nccnc2)nc1)N1CCC2(CCOCC2)C1	O=C(c1cnc(NCc2nccnc2)nc1)N1CCC2(CCOCC2)C1	Vanin-1-IN-1	['Vanin-1-IN-1', '2173134-00-2', 'PFI-653', 'VUN34002(vanin-1 inhibitor)', '(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone', '8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone', 'CHEMBL4802040', 'SCHEMBL19779340', 'BDBM480928', 'EX-A3067', 'VUN34002', 'YLD13400', 'US10906888, Example 142', 'AKOS040759340', 'MS-25533', 'DS-017956', 'HY-129035', 'CS-0103258', 'G17024', '(2-((Pyrazin-2-ylmethyl)amino)pyrimidin-5-yl)(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone', '5-{8-oxa-2-azaspiro[4.5]decane-2-carbonyl}-N-(pyrazin-2-ylmethyl)pyrimidin-2-amine', '8-oxa-2-azaspiro[4.5]dec l{2-[(pyrazin-2-ylmethyl)amino]pyrimidin-5-yl}methanone', '9TC', 'VUN34002?', 'Vanin-1-IN-1', 'Vanin-1-IN-1', '2173134-00-2']	354.180424	1.0313699999999997	positive	mcebio	pluskal_mce_1D1_C18_id
MUOKSQABCJCOPU-UHFFFAOYSA-N	MUOKSQABCJCOPU	O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1	O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1	Silmitasertib	['Silmitasertib', '1009820-21-6', 'CX-4945', '5-((3-Chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylic acid', 'CX 4945', 'CX-4945 (Silmitasertib)', 'CX4945', 'Silmitasertib [INN]', 'Cx-4945 free acid', 'UNII-C6RWP0N0L2', 'CX4945 (Silmitasertib)', 'C6RWP0N0L2', '5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid', '5-[(3-chlorophenyl)amino]-Benzo[c]-2,6-naphthyridine-8-carboxylic acid', '5-[(3-chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid', 'Silmitasertib (CX-4945)', 'CHEMBL1230165', 'DTXSID40143602', '5-((3-Chlorophenyl)amino)benzo-[c][2,6]naphthyridine-8-carboxylic acid', '5-[(3-Chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-Carboxylic Acid', 'MFCD13184796', '5-(3-chlorophenylamino)benzo(c)(2,6)naphthyridine-8-carboxylic acid', 'Benzo[c]-2,6-naphthyridine-8-carboxylic acid, 5-[(3-chlorophenyl)amino]-', '5-((3-CHLOROPHENYL)AMINO)BENZO(C)(2,6)NAPHTHYRIDINE-8-CARBOXYLIC ACID', 'BENZO(C)-2,6-NAPHTHYRIDINE-8-CARBOXYLIC ACID, 5-((3-CHLOROPHENYL)AMINO)-', 'silmitasertibum', 'C19H12ClN3O2', '5-((3-chlorophenyl)amino)-benzo(c)-2,6-naphthyridine-8-carboxylic Acid', '3NG', '5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid', 'Silmitasertib; CX 4945', 'CX-4945 (Silmitaserib)', 'CX 4945 (Silmitasertib)', 'SCHEMBL629082', 'SILMITASERTIB [WHO-DD]', 'GTPL8126', 'DTXCID9066093', 'EX-A070', 'HMS3244M13', 'HMS3244M14', 'HMS3244N13', 'HMS3655F16', 'HMS3746E13', 'BCP02399', 'BDBM50335638', 'NSC761193', 'NSC800885', 's2248', 'AKOS005266722', 'BCP9000560', 'CCG-264955', 'CS-0563', 'DB15408', 'EX-8673', 'NSC-761193', 'NSC-800885', 'SB17201', 'NCGC00263192-01', 'NCGC00263192-02', 'NCGC00263192-09', 'AC-28426', 'AS-16253', 'HY-50855', 'SY069677', 'FT-0723994', 'SW218157-2', 'A25034', 'EN300-6482034', 'J-000296', 'J-516169', 'W-204393', 'CX-4945,CAS:1009820-21-6', 'Q27076934', '5-[(3-chlorophenyl)amino]pyrido[4,3-c]quinoline-8-carboxylic acid', 'CX-4945 - Silmitasertib', '5-[(3-Chlorophenyl)amino]benzo[c]-2,6-naphthyridine-8-carboxylic acid', 'DB-016103', '1309357-15-0', 'Silmitasertib (sodium salt)', 'Silmitasertib sodium', 'CX-4945 Sodium Salt', 'UNII-N1E607PU86', 'N1E607PU86', 'CX-4945 (Parent)', 'sodium;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate', '5-((3-Chlorophenyl)amino)-benzo(C)-2,6-naphthyridine-8-carboxylic acid sodium salt', 'Benzo(C)-2,6-naphthyridine-8-carboxylic acid, 5-((3-chlorophenyl)amino)-, sodium salt (1:1)', 'Silmitasertib sodium salt', 'CX4945 SODIUM', 'DTXSID20156795', 'HY-50855B', 'CS-3812', 'AS-16970', 'CX-4945 sodium saltCX-4945 sodium salt', 'D83657', 'EN300-20351950', 'Q27284387', 'Sodium 5-[(3-Chlorophenyl)amino]-benzo[c]-2,6-naphthyridine-8-carboxylate', 'SODIUM 5-[(3-CHLOROPHENYL)AMINO]BENZO[C]2,6-NAPHTHYRIDINE-8-CARBOXYLATE', 'CX-4945 (sodium salt)', 'Silmitasertib', 'Silmitasertib (sodium salt)', '1309357-15-0']	349.061804	3.2054300000000016	both	mcebio	pluskal_mce_1D1_C18_id
AYGMEFRECNWRJC-UHFFFAOYSA-N	AYGMEFRECNWRJC	O=C(O)C1CSSC1	O=C(O)C1CSSC1	Asparagusic acid	['Asparagusic acid', '1,2-DITHIOLANE-4-CARBOXYLIC ACID', '2224-02-4', 'dithiolane-4-carboxylic acid', 'VAD3XV509R', 'PH 800/21', 'Asparagusicacid', '[1,2]dithiolane-4-carboxylic acid', 'BRN 0112178', 'UNII-VAD3XV509R', 'ASPARAGUSIC ACID [MI]', '1,2-Dithiolane-4-carboxylicacid(6CI,7CI,8CI,9CI)', 'SCHEMBL2796676', 'CHEMBL3581910', 'CHEBI:18091', 'DTXSID00176779', 'CAA22402', 'CS-B0536', 'MFCD01729684', '1,2-Dithiolan-4-carbonsA currencyure', 'AKOS006277672', 'BS-16096', 'HY-50730', 'PH-800/21', 'ARACHIDONIC ACID TRIFLUOROMETHYLKETONE', 'C01892', 'D82957', '1,2-DITHIACYCLOPENTANE-4-CARBOXYLIC ACID', '5-19-07-00224 (Beilstein Handbook Reference)', 'A901670', 'Q312125', 'Asparagusic acid', 'Asparagusic acid', '2224-02-4']	149.980921	1.0822	missing	mcebio	pluskal_mce_1D1_C18_id
JLPURTXCSILYLW-UHFFFAOYSA-N	JLPURTXCSILYLW	CC(C)(O)c1cn(-c2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C(C)(C)c2ccccc2Cl)n1	CC(C)(O)c1cn(-c2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C(C)(C)c2ccccc2Cl)n1	BMS-779788	"['BMS-779788', '918348-67-1', 'XL 652', 'FB7ZTJ8M8A', ""2-{2-[2-(2-Chlorophenyl)propan-2-Yl]-1-[3'-(Methylsulfonyl)biphenyl-4-Yl]-1h-Imidazol-4-Yl}propan-2-Ol"", 'CHEMBL3360975', 'BMS 788', 'XL-014', 'EXEL 04286652', 'EXEL-04286652', 'BMS-779788(XL-652)', ""1H-Imidazole-4-methanol,2-[1-(2-chlorophenyl)-1-methylethyl]-a,a-dimethyl-1-[3'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]-"", '2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol', '4rak', 'UNII-FB7ZTJ8M8A', 'SCHEMBL799993', 'BMS-788', 'XL652', 'BCP20751', 'EX-A5104', 'BDBM50034775', 'EXEL04286652', 'AKOS032945035', 'CS-6167', 'HY-19919', 'MS-29454', 'N16812', 'A903300', 'Q27456220', ""1H-IMIDAZOLE-4-METHANOL, 2-(1-(2-CHLOROPHENYL)-1-METHYLETHYL)-.ALPHA.,.ALPHA.-DIMETHYL-1-(3'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)-"", ""1H-Imidazole-4-methanol, 2-(1-(2-chlorophenyl)-1-methylethyl)-alpha,alpha-dimethyl-1-(3'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)-"", ""2-(1-(2-CHLOROPHENYL)-1-METHYLETHYL)-.ALPHA.,.ALPHA.-DIMETHYL-1-(3'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)-1H-IMIDAZOLE-4-METHANOL"", ""2-(1-(2-Chlorophenyl)-1-methylethyl)-alpha,alpha-dimethyl-1-(3'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)-1H-imidazole-4-methanol"", 'EXEL04286652; XL-652; BMS-788', 'BMS-779788', 'BMS-779788', '918348-67-1']"	508.158741	5.307330000000006	positive	mcebio	pluskal_mce_1D1_C18_id
LGGDLPSXAGQFSG-UHFFFAOYSA-N	LGGDLPSXAGQFSG	O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1	O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1	COH29	['COH29', '1190932-38-7', 'Rnr inhibitor COH29', 'COH-29', 'N-[4-(3,4-dihydroxyphenyl)-5-phenyl-1,3-thiazol-2-yl]-3,4-dihydroxybenzamide', 'N-(4-(3,4-dihydroxyphenyl)-5-phenylthiazol-2-yl)-3,4-dihydroxybenzamide', '07802BU06S', 'Benzamide, N-(4-(3,4-dihydroxyphenyl)-5-phenyl-2-thiazolyl)-3,4-dihydroxy-', 'CHEMBL4297421', 'SCHEMBL10036527', 'UNII-07802BU06S', 'COH 29; COH-29', 'BCP29969', 'EX-A2608', 'MFCD28502212', 'AKOS032944935', 'CS-6153', 'SB17258', 'AC-35785', 'BS-14458', 'HY-19931', 'SY326705', 'C71626', 'A920174', 'N-[4-(3,4-Dihydroxyphenyl)-5-phenyl-2-thiazolyl]-3,4-dihydroxybenzamide', 'COH29', 'COH29', '1190932-38-7']	420.077993	1.5067999999999993	both	mcebio	pluskal_mce_1D1_C19_id
FASLTMSUPQDLIB-MHZLTWQESA-N	FASLTMSUPQDLIB	Cc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1	Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1	Adomeglivant	"['Adomeglivant', '1488363-78-5', 'LY2409021', 'Adomeglivant [USAN]', 'UNII-74Z5ZL2KVG', '74Z5ZL2KVG', 'Adomeglivant, (-)-', 'LY 2409021', 'LY-2409021', 'Adomeglivant (USAN)', '3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid', 'ADOMEGLIVANT [INN]', 'ADOMEGLIVANT [WHO-DD]', 'GTPL9479', 'CHEMBL3707351', 'FASLTMSUPQDLIB-MHZLTWQESA-N', 'AKOS040741049', 'CS-5729', 'DB11704', 'HY-19904', 'MS-30128', 'NS00073385', 'D10861', 'F85410', 'A858152', 'Q27266313', ""(S)-3-(4-(1-((4'-(tert-Butyl)-2,6-dimethyl-[1,1'-biphenyl]-4-yl)oxy)-4,4,4-trifluorobutyl)benzamido)propanoic acid"", ""(S)-3-(4-(1-(4'-tert-Butyl-2,6-dimethylbiphenyl-4-yloxy)-4,4,4-trifluorobutyl)benzamido)propanoic acid"", "".BETA.-ALANINE, N-(4-((1S)-1-((4'-(1,1-DIMETHYLETHYL)-2,6-DIMETHYL(1,1'-BIPHENYL)-4-YL)OXY)-4,4,4-TRIFLUOROBUTYL)BENZOYL)-"", ""3-(4-((1S)-1-((4'-TERT-BUTYL-2,6-DIMETHYLBIPHENYL-4-YL)OXY)-4,4,4- TRIFLUOROBUTYL)BENZAMIDO)PROPANOIC ACID"", ""3-(4-{(1S)-1-[(4'-tert-butyl-2,6-dimethylbiphenyl-4-yl)oxy]-4,4,4-trifluorobutyl}benzamido)propanoic acid"", '872260-20-3', 'Adomeglivant', 'Adomeglivant', '1488363-78-5']"	555.259643	6.819060000000007	both	mcebio	pluskal_mce_1D1_C19_id
DEZZLWQELQORIU-RELWKKBWSA-N	DEZZLWQELQORIU	OCCn1cc(-c2cc3c(cc2)C(=NO)CC3)c(-c2ccncc2)n1	OCCn1cc(-c2cc3c(cc2)/C(=N/O)CC3)c(-c2ccncc2)n1	GDC-0879	['GDC-0879', '905281-76-7', 'GDC0879', '(E)-5-(1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime', '(E)-5-(1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydroinden-1-one oxime', 'CHEBI:83405', 'AR-00341677', 'CHEMBL525191', 'E488J6BA6E', '2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol', '2230954-03-5', 'GDC 0879', '(E)-5-(1-(2-Hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one', '2,3-dihydro-5-(1-(2-hydroxyethyl)-3-(4-pyridinyl)-1h-pyrazol-4-yl)-1h-inden-1-one oxime', '2,3-Dihydro-5-[1-(2-hydroxyethyl)-3-(4-pyridinyl)-1H-pyrazol-4-yl]-1H-inden-1-one oxime', '5-(1-(2-Hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydroinden-1-one oxime', '1H-Inden-1-one, 2,3-dihydro-5-(1-(2-hydroxyethyl)-3-(4-pyridinyl)-1H-pyrazol-4-yl)-, oxime', '1H-Inden-1-one, 2,3-dihydro-5-(1-(2-hydroxyethyl)-3-(4-pyridinyl)-1H-pyrazol-4-yl)-, oxime, (1E)-', '2-{4-[(1e)-1-(Hydroxyimino)-2,3-Dihydro-1h-Inden-5-Yl]-3-(Pyridin-4-Yl)-1h-Pyrazol-1-Yl}ethanol', 'UNII-E488J6BA6E', 'SCHEMBL2467603', 'BCPP000222', 'AMY20724', 'EX-A2357', 'GDC-0879,GDC0879', 'BDBM50029085', 's1104', 'AKOS015856553', 'BCP9000714', 'CCG-264821', 'CS-0158', 'NCGC00263179-09', 'AC-36041', 'HY-50864', 'MS-25046', 'BCP0726000314', 'DB-000743', 'GDC-0879, >=98% (HPLC)', 'J-506998', 'BRD-K67578145-001-01-4', 'BRD-K67578145-001-12-1', '(E)-5-(1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydroinden-1-oneoxime', '5-[1-(2-Hydroxy-ethyl)-3-pyridin-4-yl-1H-pyrazol-4-yl]-indan-1-one oxime', '2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-pyridin-4-yl-1H-pyrazol-1-yl}ethanol;(E)-5-(1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydroinden-1-one oxime', '5-(1-(2-Hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime', 'DTXSID00471110', 'EC-000.2334', 'GDC-0879', 'GDC-0879', '905281-76-7']	334.142976	1.85944	positive	mcebio	pluskal_mce_1D1_C19_id
DYNHJHQFHQTFTP-UHFFFAOYSA-N	DYNHJHQFHQTFTP	CC1(COc2cc3c(cc2)n(-c2ccc4cccc(N5CCC(N)CC5)c4n2)cn3)COC1	CC1(COc2cc3c(cc2)n(-c2ccc4cccc(N5CCC(N)CC5)c4n2)cn3)COC1	Crenolanib	['Crenolanib', '670220-88-9', 'Crenolanib (CP-868596)', 'CP-868596', 'ARO-002', 'Crenolanib [USAN]', 'CP 868596', 'CP-868,596', 'ARO 002', 'CP-868596 (Crenolanib)', '1-(2-(5-((3-Methyloxetan-3-yl)methoxy)-1H-benzo-[d]imidazol-1-yl)quinolin-8-yl)piperidin-4-amine', 'LQF7I567TQ', 'Crenolanib (USAN)', 'MFCD21609260', '1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine', '1-[2-[5-[(3-Methyl-3-oxetanyl)methoxy]-1-benzimidazolyl]-8-quinolyl]-4-piperidinamine', '1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine', '1-(2-(5-((3-methyloxetan-3-yl)methoxy)-1H-benzo[d]imidazol-1-yl)quinolin-8-yl)piperidin-4-amine', '1-(2-(5-((3-methyloxetan-3-yl)methoxy)-1H-benzo[d]imidazol-1-yl)quinolin-8-yl)piperidin-4-amine.', '1-(2-{5-[(3-methyloxetan-3-yl)methoxy]-1H-1,3-benzodiazol-1-yl}quinolin-8-yl)piperidin-4-amine', 'CP-868', 'CP868596', 'Crenolanib [USAN:INN]', 'UNII-LQF7I567TQ', 'crenolanibum', 'Plarotinib', 'CP868569', 'C26H29N5O2', '6T2', 'CP-868569', 'CRENOLANIB [INN]', 'Crenolanib,CP-868596', '[1-[2-[5-(3-Methyloxetan-3-ylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]amine', 'CRENOLANIB [WHO-DD]', 'MLS006010956', 'GTPL7882', 'SCHEMBL2730601', 'CHEMBL2105728', 'DTXSID50985873', 'EX-A215', 'CHEBI:145365', 'DYNHJHQFHQTFTP-UHFFFAOYSA-N', 'BDBM185149', 'HMS3656F19', 'BCP02384', 'NSC763526', 'NSC800079', 's2730', 'AKOS026750597', 'BCP9000551', 'CCG-264988', 'CS-0566', 'DB11832', 'NSC-763526', 'NSC-800079', 'SB16603', 'NCGC00346658-01', 'NCGC00346658-09', 'AC-32071', 'AS-57698', 'HY-13223', 'SMR004702760', 'SY237889', 'FT-0665221', 'NS00069320', 'SW218293-2', 'D10102', 'J-502712', 'Q5184160', 'CP-868596;CP 868596;CP868596;ARO 002', '1-[2-[5-[(3-methyl-3-oxetanyl)methoxy]-1H-benzimidazol-1-yl]-8-quinolinyl]-4-piperidinamine', '1-{2-[5-(3-Methyl-oxetan-3-ylmethoxy)-benzoimidazol-1-yl]-quinolin-8-yl}-piperidin-4-ylamine', '4-PIPERIDINAMINE, 1-(2-(5-((3-METHYL-3-OXETANYL)METHOXY)-1H-BENZIMIDAZOL-1-YL)-8-QUINOLINYL)-', 'Crenolanib - CP-868569', 'Crenolanib', 'Crenolanib', '670220-88-9']	443.232125	2.02663	positive	mcebio	pluskal_mce_1D1_C19_id
BLVQHYHDYFTPDV-VCABWLAWSA-N	BLVQHYHDYFTPDV	Nc1c(NC(=O)C=Cc2cn(CC=Cc3ccccc3)nc2)ccc(F)c1	Nc1c(NC(=O)/C=C/c2cn(C/C=C/c3ccccc3)nc2)ccc(F)c1	RGFP966	['RGFP966', '1357389-11-7', '1396841-57-8', '(E)-N-(2-amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide', 'RGFP 966', 'RGFP-966', '(E,E)-RGFP966', 'CHEMBL4078477', '(E)-N-(2-amino-4-fluorophenyl)-3-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]prop-2-enamide', 'RGFP966 Racemate', 'GTPL7500', 'SCHEMBL12497867', 'SCHEMBL12497871', 'EX-A229', '(E,E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide', 'CHEBI:131163', 'DTXSID801026037', 'AMY10860', 'BCP08102', 'WFC84157', 'BDBM50254780', 'MFCD26960954', 's7229', 'AKOS030526449', 'AKOS037647194', 'CCG-268194', 'HY-W019710', 'NCGC00381560-10', 'RGFP966, >=98% (HPLC)', 'AC-32738', 'AC-35512', 'AS-72773', 'AS-77803', 'CS-0031332', 'SW219401-1', 'A922278', 'J-007305', 'Q27088541', '(2E)-N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-en-1-yl)-1H-pyrazol-4-yl]prop-2-enamide', '(2E)-N-(2-Amino-4-fluorophenyl)-3-[1-[(2E)-3-phenyl-2-propen-1-yl]-1H-pyrazol-4-yl]-2-propenamide', '(2E)-N-(2-amino-4-fluorophenyl)-3-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazol-4-yl}prop-2-enamide', '(e)-N-(2-amino-4-fluorophenyl)-3-[1-[(e)-3-phenylprop-2-enyl] pyrazol-4-yl]prop-2-enamide', '2-Propenamide, N-(2-amino-4-fluorophenyl)-3-[1-[(2E)-3-phenyl-2-propen-1-yl]-1H-pyrazol-4-yl]-, (2E)-', 'A13218', '(2E)-N-(2-Amino-4-fluorophenyl)-3-[1-(3-phenyl-2-propen-1-yl)-1H-pyrazol-4-yl]-2-propenamide', 'RGFP966', 'RGFP966', '1357389-11-7']	362.154289	3.099060000000001	both	mcebio	pluskal_mce_1D1_C19_id
KDXISMANFPJVJY-UHFFFAOYSA-N	KDXISMANFPJVJY	CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21	CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21	379215-96-0	['379215-96-0', 'LY 310762', '1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one', 'LY-310,762', '1-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-one', 'NCGC00015601-01', 'Lopac-L-2536', 'Lopac0_000658', 'SCHEMBL7059209', 'CHEMBL1400238', 'CHEBI:140937', 'BCPP000176', 'DTXSID701126571', 'BCP9000882', 'CCG-204744', 'SDCCGSBI-0050637.P002', '1-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-1,3-dihydro-3,3-dimethyl-2h-indol-2-one', 'NCGC00015601-02', 'NCGC00015601-03', 'NCGC00162212-01', 'Q6460419', '192927-92-7', 'LY310762', 'LY-310,762 hydrochloride', '1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride', 'LY310762 HCl', 'LY 310762 hydrochloride', 'LY-310762', 'BUX78WM9U2', '1-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-one hydrochloride', '1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one;hydrochloride', '3,3-Dimethyl-1-[2-[4-(4-flurobenzoyl)-1-piperidinyl]-1-ethyl]-1,3-dihydro-2h-indol-2-one hydrochloride', '2H-Indol-2-one, 1-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-1,3-dihydro-3,3-dimethyl-, hydrochloride (1:1)', '2H-Indol-2-one, 1-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-1,3-dihydro-3,3-dimethyl-, monohydrochloride', 'SMR001230659', 'LY310762 hydrochloride', 'EU-0100658', 'UNII-BUX78WM9U2', 'LY-310762 hydrochloride', 'C24H27FN2O2.HCl', 'MLS002153165', 'MLS006011254', 'SCHEMBL7833291', 'CHEMBL1256663', 'DTXSID80474689', 'EX-A628', 'LY-310762 HCl', 'CHEBI:140935', 'BCP02518', 'Tox21_500658', 'HB1751', 'MFCD07772272', 's2669', 'AKOS015999226', 'CCG-221962', 'CS-3261', 'LP00658', 'NCGC00094020-01', 'NCGC00261343-01', 'AC-32700', 'AS-55985', 'HY-13527', 'LY-310,762 hydrochloride, white powder', 'FT-0700464', 'L 2536', 'SR-01000075569', 'J-504090', 'SR-01000075569-1', '1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one HCl', '1-[2-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-1-yl)ethyl]-4-(4-fluorobenzoyl)piperidinium chloride', '1-[2-[4-(4-Fluorobenzoyl)-1-piperid inyl]ethyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-on e hydrochloride', '1-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-one hydrochloride', '3,3-dimethyl-1-{2-[4-(4-fluorobenzoyl)-1-piperidinyl]-1-ethyl}-1,3-dihydro-2H-indol-2-one monohydrochloride', '379215-96-0', 'LY310762', '192927-92-7']	394.205656	3.554770000000002	positive	mcebio	pluskal_mce_1D1_C19_id
CTRCXGFSYFTJIW-UHFFFAOYSA-N	CTRCXGFSYFTJIW	O=c1c(N=Nc2nccs2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1	O=c1c(N=Nc2nccs2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1	BTSA1	['BTSA1', '314761-14-3', '(4E)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1,3-thiazol-2-ylhydrazinylidene)pyrazol-3-one', 'CHEMBL4790235', 'CID 5940942', '5-Phenyl-2-(4-phenylthiazol-2-yl)-4-(2-(thiazol-2-yl)hydrazono)-2,4-dihydro-3H-pyrazol-3-one', 'BTSA 1', 'SCHEMBL16273446', 'SCHEMBL20577234', 'SCHEMBL20577237', 'BCP30923', 'EX-A1938', 'BDBM50547480', 'NSC781431', 's8650', 'AKOS003632013', 'AKOS025151132', 'CCG-269011', 'NSC-781431', '(4Z)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-[2-(1,3-thiazol-2-yl)hydrazinylidene]-2,4-dihydro-3H-pyrazol-3-one', 'AC-36267', 'BS-16853', 'HY-123054', 'CS-0081092', 'D80587', '(E)-3-phenyl-1-(4-phenylthiazol-2-yl)-4-(2-(thiazol-2-yl)hydrazono)-1H-pyrazol-5(4H)-one', '(Z)-3-Phenyl-1-(4-phenylthiazol-2-yl)-4-(2-(thiazol-2-yl)hydrazono)-1H-pyrazol-5(4H)-one', 'STK085004', 'A16835', '5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-[(E)-2-(1,3-thiazol-2-yl)hydrazono]-2,4-dihydro-3H-pyrazol-3-one', 'BTSA1', 'BTSA1', '314761-14-3']	430.067051	5.016620000000003	both	mcebio	pluskal_mce_1D1_C19_id
CHEANNSDVJOIBS-MHZLTWQESA-N	CHEANNSDVJOIBS	COc1cc(-c2c(C3=CCCC3(C)C)cc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2)c(F)cc1	COc1cc(-c2c(C3=CCCC3(C)C)cc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c(F)cc1	AM-1638	"['AM-1638', '1142214-62-7', 'Tris(2,2', ""(S)-3-Cyclopropyl-3-(3-((2-(5,5-dimethylcyclopent-1-en-1-yl)-2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-yl)methoxy)phenyl)propanoic acid"", 'CHEMBL2152070', '(3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid', 'SCHEMBL2495289', 'DTXSID001102788', 'BDBM50392861', 'AKOS025290929', 'HY-13467', 'MS-29554', 'CS-0007046', ""(betaS)-beta-Cyclopropyl-3-[[2-(5,5-dimethyl-1-cyclopenten-1-yl)-2'-fluoro-5'-methoxy[1,1'-biphenyl]-4-yl]methoxy]benzenepropanoic acid"", 'AM-1638', 'AM-1638', '1142214-62-7']"	514.251938	6.783030000000007	both	mcebio	pluskal_mce_1D1_C19_id
HWOYIOLMBQSTQS-UHFFFAOYSA-N	HWOYIOLMBQSTQS	CC(C)c1cc(-c2nc3ccccc3[nH]c2=O)c(NC(=O)c2cccs2)cc1	CC(C)c1cc(-c2nc3ccccc3[nH]c2=O)c(NC(=O)c2cccs2)cc1	ML281	['ML281', '1404437-62-2', 'ML-281', 'N-[2-(3,4-Dihydro-3-oxo-2-quinoxalinyl)-4-(1-methylethyl)phenyl]-2-thiophenecarboxamide', 'CHEMBL2204239', 'N-(4-isopropyl-2-(3-oxo-3,4-dihydroquinoxalin-2-yl)phenyl)thiophene-2-carboxamide', 'N-[2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]thiophene-2-carboxamide', 'ML 281', 'bg-stk33-59', 'MLS003876599', 'BRD8942', 'EX-A996', 'CHEBI:125325', 'BCP17565', 'BRD-8942', 'BDBM50400664', 'MFCD25976601', 'AKOS024458394', 'ML-281;ML 281', 'CS-5682', 'NCGC00379225-02', 'AC-30951', 'BS-15376', 'HY-13495', 'SMR002533153', 'BRD-K48188942-001-01-1', 'Q27215676', 'N-[2-(3-oxo-3,4-dihydroquinoxalin-2-yl)-4-(propan-2-yl)phenyl]thiophene-2-carboxamide', 'N-[2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]-2-thiophenecarboxamide', 'ML 281;ML-281', 'ML281', 'ML281', '1404437-62-2']	389.119798	4.628720000000003	both	mcebio	pluskal_mce_1D1_C19_id
FWLMVFUGMHIOAA-UHFFFAOYSA-N	FWLMVFUGMHIOAA	CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1	CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1	Defactinib	['Defactinib', '1073154-85-4', 'PF-04554878', 'VS-6063', '1345713-71-4', 'Defactinib (VS-6063, PF-04554878)', 'N-methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide', 'N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide', '53O87HA2QU', 'VS 6063', 'Benzamide, N-methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)-2-pyrazinyl)methyl)amino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-', 'VS6063', 'N-Methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide', 'N-methyl-4-((4-(((3-methyl(methylsulfonyl)aminopyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide', 'Defactinib [USAN:INN]', 'UNII-53O87HA2QU', 'C20H21F3N8O3S', 'Defactinib [USAN]', 'DEFACTINIB [INN]', 'Defactinib (USAN/INN)', 'PF 04554878', 'DEFACTINIB [WHO-DD]', 'GTPL7910', 'SCHEMBL1627234', 'CHEMBL3137331', 'FWLMVFUGMHIOAA-UHFFFAOYSA-N', 'BDBM418817', 'DTXSID901025937', 'HMS3740O13', 'AMY42170', 'BCP11299', 'EX-A1037', 'EX-A1049', 'MFCD25977806', 'NSC778364', 'NSC781450', 'NSC782549', 'NSC800089', 's7654', 'US10450297, Example 317', 'US10450297, Example 318', 'AKOS026750300', 'CCG-269780', 'CS-3410', 'DB12282', 'NSC-778364', 'NSC-781450', 'NSC-782549', 'NSC-800089', 'SB17060', 'NCGC00386425-06', 'NCGC00386425-11', 'AC-35820', 'AS-17045', 'HY-12289', 'FT-0706351', 'FT-0721609', 'NS00073320', 'D10618', 'A887883', 'J-690021', 'Q27077009', '7KD', 'N-methyl-4-({4-[({3- [methyl(methylsulfonyl)amino]pyrazin-2- yl}methyl)amino]-5- (trifluoromethyl)pyrimidin-2- yl}amino)benzamide (317)', 'N-methyl-4-(4-((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)benzamide', 'DA-34914', 'DA-45890', 'J3.502.756D', '1073160-26-5', 'Defactinib (hydrochloride)', 'Defactinib hydrochloride', 'Defactinib HCl', 'VS-6063 HYDROCHLORIDE', 'Defactinib hydrochloride [USAN]', 'L2S469LM49', 'N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;hydrochloride', 'DEFACTINIB (VS-6063, PF-04554878)HCL', 'Defactinib hydrochloride (USAN)', 'Benzamide, N-methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)-2-pyrazinyl)methyl)amino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-, hydrochloride (1:1)', 'Benzamide, N-methyl-4-[[4-[[[3-[methyl(methylsulfonyl)amino]-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-, hydrochloride', 'UNII-L2S469LM49', 'Benzamide, N-methyl-4-[[4-[[[3-[methyl(methylsulfonyl)amino]-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-, hydrochloride (1:1)', 'N-Methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide monohydrochloride', 'N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]pyrazin-2-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzamide monohydrochloride', 'SCHEMBL1626017', 'PF 04554878 hydrochloride', 'PF-04554878 hydrochloride', 'CHEMBL3137305', 'BCP17737', 'EX-A1036', 'YSB16026', 'HY-12289A', 'MFCD28144730', 'AKOS030526238', 'CS-3411', 'SB17059', 'DEFACTINIB HYDROCHLORIDE [WHO-DD]', 'MS-30027', 'D10619', 'A926943', 'Q27282635', 'Defactinib HCl; (VS-6063, PF-04554878)hydrochloride', 'N-Methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide hydrochloride', 'N-METHYL-4-((4-(((3-METHYL(METHYLSULFONYL)AMINO)PYRAZIN-2-YL)METHYL)AMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)AMINO)BENZAMIDE HYDROCHLORIDE', 'N-METHYL-4-((4-(((3-METHYL(METHYLSULFONYL)AMINOPYRAZIN-2-YL)METHYL)AMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)AMINO)BENZAMIDE HYDROCHLORIDE', 'N-methyl-4-((4-(methyl(3-(N-methylmethylsulfonamido)pyrazin-2-yl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide hydrochloride', 'VS-6063 hydrochloride; PF 04554878 hydrochloride', 'Defactinib', 'Defactinib (hydrochloride)', '1073160-26-5']	510.140942	0.7099299999999997	both	mcebio	pluskal_mce_1D1_C19_id
CNTMOLDWXSVYKD-PSRNMDMQSA-N	CNTMOLDWXSVYKD	CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	Taltobulin	['Taltobulin', '228266-40-8', 'HTI-286', 'HTI 286', 'SPA 110', 'CHEMBL182319', 'J6D6912BXS', '(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid', 'SPA-110', '(S,E)-2,5-dimethyl-4-((S)-N,3,3-trimethyl-2-((S)-3-methyl-2-(methylamino)-3-phenylbutanamido)butanamido)hex-2-enoic acid', 'UNII-J6D6912BXS', 'HTI-286;SPA-110', '(4S)-4-(((2S)-3,3-Dimethyl-2-(((2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl)amino)butanoyl)methylamino)-2,5-dimethylhex-2-enoic acid', '(4S)-4-[[(2S)-3,3-Dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]methylamino]-2,5-dimethylhex-2-enoic acid', 'PHENYLHEMIASTERLIN', 'TALTOBULIN [INN]', 'Taltobulin (USAN/INN)', 'Taltobulin [USAN:INN]', 'TALTOBULIN [USAN]', 'SCHEMBL57122', 'SCHEMBL4378011', 'DTXSID2041040', 'CNTMOLDWXSVYKD-PSRNMDMQSA-N', 'BDBM50150589', 'CS-3299', 'NCGC00386600-02', 'HY-15584', 'MS-28787', 'D06001', 'E98768', 'A911116', 'Q27281267', '(E)-(S)-4-{[(S)-3,3-Dimethyl-2-((S)-3-methyl-2-methylamino-3-phenyl-butyrylamino)-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid', '(S)-2,5-dimethyl-4-((S)-N,3,3-trimethyl-2-((S)-3-methyl-2-(methylamino)-3-phenylbutanamido)butanamido)hex-2-enoic acid', '(S,E)-4-(((S)-3,3-dimethyl-1-((S)-3-methyl-2-(methylamino)-3-phenylbutanamido)-1-oxobutan-2-yl)(methyl)amino)-2,5-dimethylhex-2-enoic acid', '4-{[3,3-Dimethyl-2-(3-methyl-2-methylamino-3-phenyl-butyrylamino)-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid', 'L-Valinamide, N,beta,beta-trimethyl-L-phenylalanine-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl)-N,3-dimethyl-', 'L-Valinamide, N,beta,beta-trimethyl-L-phenylalanyl-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl)-N,3-dimethyl-', 'L-VALINAMIDE,N,.BETA.,.BETA.-TRIMETHYL-L-PHENYLALANINE-N-((1S,2E)-3-CARBOXY-1-(1-METHYLETHYL)-2-BUTENYL)-N,3-DIMETHYL', 'N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide', 'N,beta,beta-trimethyl-L-phenylalanyl-N1-[(1S,2E)-3-carboxy-1-isopropylbut-2-enyl]-N1,3-dimethyl-L-valinamide', 'HTI-286;SPA-110;HTI286;SPA110;HTI 286;SPA 110', 'Taltobulin (hydrochloride)', 'Taltobulin hydrochloride', 'HTI-286 hydrochloride', 'SPA-110 hydrochloride', 'SCHEMBL6669815', 'SCHEMBL6669822', 'HY-15584B', 'CS-5091', 'MS-29468', 'F85294', 'Taltobulin hydrochloride (228266-40-8 free base)', '(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;hydrochloride', 'HTI-286 hydrochloride; SPA-110 hydrochloride', 'Taltobulin', 'Taltobulin (hydrochloride)', None]	473.325357	3.542290000000003	both	mcebio	pluskal_mce_1D1_C20_id
XMOCLSLCDHWDHP-IUODEOHRSA-N	XMOCLSLCDHWDHP	Oc1cc(O)c2CC(O)C(c3cc(O)c(O)c(O)c3)Oc2c1	Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)c(O)c3)Oc2c1	(-)-Epigallocatechin	"['(-)-Epigallocatechin', 'Epigallocatechin', '970-74-1', 'Epigallocatechol', 'L-Epigallocatechin', 'epi-Gallocatechin', 'Antiscurvy factor C2', '(-)-Epigallocatechol', 'l-Epigallocatechol', 'Galloepicatechin', ""3,3',4',5,5',7-Flavanhexol"", '(-)-epi-Gallocatechin', 'Sunphenon EGC', 'Factor C2 (antiscurvy)', ""(-)-3,3',4',5,5',7-Flavanhexol"", '2,3-cis-epigallocatechin', 'Antiscurvy factor C(sub 2)', 'EGC', '(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol', 'CCRIS 5441', 'UNII-7Z197MG6QL', '7Z197MG6QL', 'CHEBI:42255', ""1-epi-3',4',5,5',7-Pentahydroxy-3-Flavan"", 'NSC 674039', 'NSC-674039', 'CHEMBL47386', '(2R,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol', '(-)-EGC', 'DTXSID40891550', ""(-)-cis-3,3',4',5,5',7-Hexahydroxyflavane"", 'MFCD00075939', '2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-cis)-', '2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL', '(-)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol', '(-)EPIGALLOCATECHIN', '(2R,3R)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol', '2H-1-BENZOPYRAN-3,5,7-TRIOL, 3,4-DIHYDRO-2-(3,4,5-TRIHYDROXYPHENYL)-, (2R,3R)-', 'Teacatechin II', 'NSC674039', 'Epigallocatechin;EGC;L-Epigallocatechin', '(-) epigallocatechin', 'epigallocatechin-(-)', 'epigallocatechin (egc)', 'Spectrum_000806', 'SpecPlus_000269', 'Spectrum2_000703', 'Spectrum3_000248', 'Spectrum4_000950', 'Spectrum5_000889', '(-)-Epigallocatechin/EGC', '(-)-Epigallocatechin(EGC)', 'SCHEMBL19553', 'BSPBio_001636', 'KBioGR_001540', 'KBioSS_001286', 'SPECTRUM205113', 'DivK1c_006365', 'SPBio_000885', 'BCBcMAP01_000207', 'GTPL12461', 'KBio1_001309', 'KBio2_001286', 'KBio2_003854', 'KBio2_006422', 'KBio3_001136', 'XMOCLSLCDHWDHP-IUODEOHRSA-N', 'DTXCID501030643', 'GLXC-13576', 'EGC, (-)-EPIGALLOCATECHIN', 'HY-N0225', '(-)-Epigallocatechin from green tea', 'AC-394', 'BDBM50187665', 'CCG-38353', 'LMPK12020004', 's3922', 'AKOS015965244', 'CS-3762', 'DB03823', 'DS-5807', 'SDCCGMLS-0066479.P001', '(2R,3R)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol', 'SMP1_000114', 'NCGC00179131-01', 'NCGC00179131-02', '(-)-Epigallocatechin, analytical standard', '124107-38-6', '1ST40119', 'NCI60_026204', ""(3,3',4',5,5',7-Hexahydroxyflavan)"", 'E1084', 'NS00014558', ""(-)-3,5,7,3',4',5'-Hexahydroxylflavan"", ""(-)-cis-3,3',4',5,5',7-Hexahydroxyflavan"", 'Epigallocatechin 1000 microg/mL in Acetonitrile', 'A846754', 'SR-05000002564', 'Q-200003', 'Q3044728', 'SR-05000002564-1', 'Q51617505', '(-)-Epigallocatechin, >=95% (HPLC), from green tea', '3beta-Hydroxy-5alpha-pregnan-20-one Sulfate Pyridine Salt', 'C24E9F59-8F06-44E2-B2DE-FF132A8774F3', 'Epigallocatechin, primary pharmaceutical reference standard', 'cis-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol', '(-)-EPIGALLOCATECHIN(EGC) (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)', '(-)cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '2H-1-Benzopyran-3,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-cis)-', '5,7-triol,3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-2h-1-benzopyran-(2r-cis', '(-)-epigallocatechol;3,3?,4?,5,5?,7-flavanhexol;5,7-triol,3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-2h-1-benzopyran-(2r-cis', 'Epigallocatechin; L-Epigallocatechin', '(-)-Epigallocatechin', '(-)-Epigallocatechin', '970-74-1']"	306.073953	-1.6321800000000006	negative	mcebio	pluskal_mce_1D1_C20_id
CCRXMHCQWYVXTE-HMRSNRLKSA-N	CCRXMHCQWYVXTE	CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	Asperosaponin VI	['Asperosaponin VI', 'Akebia saponin D', '39524-08-8', '[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate', 'AsperosaponinVI', 'CHEMBL4521246', 'CHEBI:194124', 'MFCD25371916', 'AKOS037514555', 'AS-76280', '(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate', 'Asperosaponin  cento', 'Asperosaponin VI', 'Asperosaponin VI', '39524-08-8']	928.503166	-0.247999999999992	both	mcebio	pluskal_mce_1D1_C20_id
DLVOSEUFIRPIRM-KAQKJVHQSA-N	DLVOSEUFIRPIRM	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC1CCCC1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1	HYDROCORTISONE CYPIONATE	['HYDROCORTISONE CYPIONATE', '508-99-6', 'Cortisol 21-cyclopentanepropionate', 'Hydrocortisone cipionate', 'Cortef oral suspension', 'Hydrocortisone Cyclopentylpropionate', 'Hydrocortisone cyclopentyl propionate', 'NSC-10721', '4XDY25L70B', 'Cortisol, 21-cyclopentanepropionate', 'NSC 10721', 'CHEBI:5783', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate', 'Hydrocortisone 21.beta.-cyclopentanepropionate', '17-Hydroxycorticosterone 21.beta.-cyclopentylpropionate', '17-(3-cyclopentyl-1-propionyl)-11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione', 'HYDROCORTISONE CIPIONATE (MART.)', 'HYDROCORTISONE CIPIONATE [MART.]', 'Pregn-4-ene-3,20-dione, 21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-, (11.beta.)-', 'Pregn-4-ene-3,20-dione, 21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-, (11beta)-', 'MLS002638159', 'UNII-4XDY25L70B', 'Hydrocortisone cypionate [USP]', 'EINECS 208-091-0', 'Hydrocortisone 21beta-cyclopentanepropionate', 'CHEMBL1549', 'SCHEMBL41673', '17-Hydroxycorticosterone 21beta-cyclopentylpropionate', 'DTXSID90872930', 'DLVOSEUFIRPIRM-KAQKJVHQSA-N', 'Hydrocortisone cypionate(200 mg)', 'NSC10721', 'BDBM50371265', 'HY-U00089', 'LMST02030121', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-cyclopentanepropionate', 'AKOS027382851', 'hydrocortisone 21-cyclopentylpropionate', 'DB14541', 'HYDROCORTISONE CYPIONATE [VANDF]', 'HYDROCORTISONE CIPIONATE [WHO-DD]', 'MS-29045', 'NCI60_000174', 'NS00043955', 'HYDROCORTISONE CYPIONATE [ORANGE BOOK]', 'C08176', 'D00976', 'G12311', 'EN300-19737605', 'Q27106891', 'Pregn-4-ene-3, 21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-, (11.beta.)-', '11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 3-cyclopentylpropanoate, (17.alpha.,21.beta.)', '2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 3-cyclopentylpropanoate', 'HYDROCORTISONE CYPIONATE', 'Hydrocortisone cypionate', '508-99-6']	486.298139	4.302900000000004	both	mcebio	pluskal_mce_1D1_C20_id
PHMHDRYYFAYWEG-NSCUHMNNSA-N	PHMHDRYYFAYWEG	COc1c(O)cc(C=Cc2cc(O)cc(O)c2)cc1	COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)cc1	Rhapontigenin	"['Rhapontigenin', '500-65-2', 'Protigenin', 'Pontigenin', 'Rhapontin genin', '22BG4NNH6W', '(E)-5-(3-Hydroxy-4-methoxystyryl)benzene-1,3-diol', '5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol', '5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol', '?rhapontigenin', '5-[(1E)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1,3-benzenediol', '5-((1E)-2-(3-HYDROXY-4-METHOXYPHENYL)ETHENYL)-1,3-BENZENEDIOL', '5-((E)-2-(3-HYDROXY-4-METHOXYPHENYL)ETHENYL)BENZENE-1,3-DIOL', 'PRONTIGENIN', 'RHAPONTIN AGLYCONE', 'UNII-22BG4NNH6W', 'CHEMBL113029', 'SCHEMBL1486816', 'CHEBI:174376', 'PHMHDRYYFAYWEG-NSCUHMNNSA-N', 'DTXSID501023634', 'HMS3648K18', 'AMY40675', 'BCP15039', 'HY-N2229', 'MFCD00017718', 's9163', 'trans-1-(3,5-Dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)ethylene', 'AKOS015915122', 'AC-7022', 'CCG-267039', 'AS-68092', 'CS-0019552', 'R0089', ""3,3',5-Trihydroxy-4'-methoxy-trans-stilbene"", 'A827955', 'SR-01000946385', '3,3,5-STILBENETRIOL, 4-METHOXY-, (E)-', 'Q7320232', 'SR-01000946385-1', '5-[2-(3-hydroxy-4-methoxy-phenyl)vinyl]benzene-1,3-diol', 'Rhapontigenin is known as a natural analog of resveratrol.', '(E)-5-[2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1,3-benzenediol', '1,3-BENZENEDIOL, 5-((1E)-2-(3-HYDROXY-4-METHOXYPHENYL)ETHENYL)-', '1,3-BENZENEDIOL, 5-(2-(3-HYDROXY-4-METHOXYPHENYL)ETHENYL)-, (E)-', ""4-Methoxystilbene-3,3',5'-triol"", 'Rhapontigenin', 'Rhapontigenin', '500-65-2']"	258.089209	1.0233399999999997	negative	mcebio	pluskal_mce_1D1_C20_id
XIEWFECSPPTVQN-KMIMAYJXSA-N	XIEWFECSPPTVQN	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(C)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O	TRV-120027	['TRV-120027', 'trv027', '1234510-46-3', 'TRV120027', 'UNII-J1J4P3PQZD', 'TRV-027', 'TRV 027', 'J1J4P3PQZD', 'TRV 120027', 'D-Alanine, N-methylglycyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-', 'Sar-val-tyr-ile-his-pro-d-ala-oh', '(2R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid', 'Sar-Arg-Val-Tyr-Ile-His-Pro-Ala', 'GTPL6902', 'CHEMBL4297447', 'TRV 027 [WHO-DD]', 'HY-P2141', 'AKOS040764215', 'DB12199', 'NMeGly-Arg-Val-Tyr-Ile-His-Pro-DAla', 'CS-0109050', 'NS00073768', 'G17966', 'Q27281029', 'TRV-120027 (TFA)', 'HY-P2141A', 'TRV-120027 TFA', 'MS-31890', 'CS-0114119', 'TRV-120027', 'TRV-120027 (TFA)', '1234510-46-3']	925.513385	-2.691930000000012	negative	mcebio	pluskal_mce_1D1_C20_id
NOIIUHRQUVNIDD-UHFFFAOYSA-N	NOIIUHRQUVNIDD	O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1	O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1	Nialamide	"['Nialamide', '51-12-7', 'Nialamid', 'Niamid', 'Niaquitil', 'Niamidal', 'Niazin', 'Psicodisten', 'Novazid', 'Nuredal', 'Nyazin', 'Surgex', 'Mygal', 'BEIH', 'Delmoneurina', 'Isalizina', 'Espril', 'Delmoneurinaesprilisalizina', 'N-Benzyl-beta-(isonicotinylhydrazino)propionamide', 'N-(2-(Benzylcarbamyl)ethylamino)isonicotinamide', '2-(2-(Benzylcarbamyl)ethyl)hydrazide isonicotinic acid', '2-(2-(Benzylcarbamoyl)ethyl)hydrazide isonicotinic acid', 'P 1133', 'N-benzyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide', 'NSC 124514', 'N-Benzyl-beta-(isonicotinoylhydrazine)propionamide', '1-(2-(Benzylcarbamoyl)ethyl)-2-isonicotinoylhydrazine', 'Isonicotinic acid 2-((2-benzylcarbamoyl)ethyl)hydrazide', 'Isonicotinic acid, 2-(2-(benzylcarbamoyl)ethyl)hydrazide', ""N-Isonicotinoyl-N'(beta-N-benzylcarboxamidoethyl)hydrazine"", 'NSC-124514', 'MLS000069474', 'T2Q0RYM725', 'DTXSID1023362', 'Nialamide (INN)', '4-Pyridinecarboxylic acid, 2-(3-oxo-3-((phenylmethyl)amino)propyl)hydrazide', '4-Pyridinecarboxylic acid, 2-[3-oxo-3-[(phenylmethyl)amino]propyl]hydrazide', 'NSC124514', '1-[2-(Benzylcarbamoyl)ethyl]-2-isonicotinoylhydrazine', 'CAS-51-12-7', 'Isonicotinic acid, 2-[2-(benzylcarbamoyl)ethyl]hydrazide', 'NCGC00015726-06', 'SMR000059131', 'NIALAMIDE [INN]', '4-Pyridinecarboxylic acid 2-(3-oxo-3-((phenylmethyl)amino)propyl)hydrazide', 'Nialamidum [INN-Latin]', 'Nialamida [INN-Spanish]', 'N-Benzyl-.beta.-(isonicotinylhydrazino)propionamide', 'N-Benzyl-.beta.-(isonicotinoylhydrazine)propionamide', 'DTXCID503362', 'N-benzyl-3-[(pyridin-4-yl)formohydrazido]propanamide', '2-[2-(Benzylcarbamoyl)ethyl]hydrazide isonicotinic acid', 'Nialamidum', ""N-Isonicotinoyl-N'-(.beta.-N-benzylcarboxamidoethyl)hydrazine"", 'Nialamida', 'Nyezin', '4-Pyridinecarboxylic acid 2-[3-oxo-3-[(phenylmethyl)amino]propyl]hydrazide', 'CCRIS 3512', 'N-Isonicotinyl hydrazide', 'SR-01000000028', 'EINECS 200-079-3', 'Lopac-N-1392', 'N-Benzyl-3-(2-isonicotinoylhydrazino)propanamide', 'Nialamide [INN:BAN:NF]', 'BRN 0492941', 'UNII-T2Q0RYM725', 'HSDB 7698', 'Nialamide, 95%', 'Niamid (TN)', 'N(sup1)-beta-Benzylcarbamoylethyl-N(sup2)-isonicotinoylhydrazine', 'NIALAMIDE [MI]', 'NIALAMIDE [HSDB]', 'N(sup 1)-beta-Benzylcarbamoylethyl-N(sup 2)-isonicotinoylhydrazine', 'Opera_ID_1336', 'Prestwick0_001099', 'Prestwick1_001099', 'Prestwick2_001099', 'Prestwick3_001099', 'CBChromo1_000220', 'NIALAMIDE [MART.]', 'NIALAMIDE [WHO-DD]', 'Nucleic Acid Electrophoresis', 'Lopac0_000865', 'SCHEMBL49430', 'BSPBio_001178', '5-22-02-00251 (Beilstein Handbook Reference)', 'MLS001076132', 'MLS001424258', 'SPBio_003059', 'WLN: T6NJ DVMM2VM1R', 'BPBio1_001296', 'CHEMBL1256841', 'Isonicitinic acid 2-[(2-benzylcarbamoyl)ethyl]hydrazide', 'Isonicotinic acid, 2-[2-(benzylcarbamoylethyl]hydrazide', 'CHEBI:94510', 'BDBM163693', 'HMS1571K20', 'HMS2052O21', 'HMS2089M13', 'HMS2093L10', 'HMS2098K20', 'HMS2233A06', 'HMS3262N11', 'HMS3372J15', 'HMS3394O21', 'HMS3715K20', 'Pharmakon1600-01505986', 'HY-B1199', 'Tox21_110208', 'Tox21_500865', 'NSC759298', 'AKOS003390166', 'Tox21_110208_1', 'CCG-101150', 'CS-4827', 'DB04820', 'LP00865', 'NC00400', 'NSC-759298', 'SDCCGSBI-0050840.P003', 'NCGC00015726-01', 'NCGC00015726-02', 'NCGC00015726-03', 'NCGC00015726-04', 'NCGC00015726-05', 'NCGC00015726-07', 'NCGC00015726-08', 'NCGC00015726-09', 'NCGC00015726-11', 'NCGC00015726-16', 'NCGC00022832-03', 'NCGC00022832-04', 'NCGC00261550-01', 'MS-24288', 'SBI-0050840.P002', 'AB00384282', 'EU-0100865', 'FT-0631220', 'NS00003489', 'SW197230-4', 'D07337', 'F85257', 'N 1392', 'AB00384282-14', 'AB00384282_15', 'AB00384282_16', 'EN300-12579134', 'N-benzyl-3-(2-isonicotinoylhydrazinyl)propanamide', 'N-Benzyl-3-(2-isonicotinoylhydrazino)propanamide #', 'Q2359711', 'SR-01000000028-2', 'SR-01000000028-5', 'SR-01000000028-7', 'SR-01000000028-8', 'BRD-K12102668-001-04-0', 'N1-.beta.-Benzylcarbamoylethyl-N2-isonicotinoylhydrazine', 'N-benzyl-3-[2-(pyridine-4-carbonyl)hydrazino]propanamide', '3-[[oxo(pyridin-4-yl)methyl]hydrazo]-N-(phenylmethyl)propanamide', ""Hydrazine, N-isonicotinoyl-N'-[beta-(N-benzylcarboxamido)ethyl]-"", 'n(sup1)-.beta.-Benzylcarbamoylethyl-n(sup2)isonicotinoylhydrazine', 'N-(phenylmethyl)-3-[2-(pyridin-4-ylcarbonyl)hydrazino]propanamide', ""N-Benzyl-3-[N'-(1-pyridin-4-yl-methanoyl)-hydrazino]-propionamide"", 'DB-051905', 'Nialamide', 'Nialamide', '51-12-7']"	298.142976	0.913079999999999	both	mcebio	pluskal_mce_1D1_C20_id
YPIQVCUJEKAZCP-UHFFFAOYSA-N	YPIQVCUJEKAZCP	CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1	CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1	malotilate	['malotilate', '59937-28-9', 'Kantec', 'NKK 105', 'Malotilatum', 'NKK-105', 'dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate', 'Diisopropyl 1,3-dithiol-2-ylidenemalonate', 'Hepation', 'Diisopropyl 2-(1,3-dithiol-2-ylidene)malonate', '1,3-Dithiol-2-ylidenepropanedioic acid, bis(1-methylethyl) ester', 'RV59PND975', 'DTXSID7046463', 'Propanedioic acid, 1,3-dithiol-2-ylidene-, bis(1-methylethyl) ester', 'NCGC00164588-01', '1,3-bis(propan-2-yl) 2-(2H-1,3-dithiol-2-ylidene)propanedioate', 'DTXCID5026463', 'Malotilato', 'Malotilatum [INN-Latin]', 'Malotilato [INN-Spanish]', 'Malotilate [USAN:INN:JAN]', 'CAS-59937-28-9', 'EINECS 261-987-3', 'CL-1500', 'UNII-RV59PND975', 'Tractal', 'Diisopropyl-1,3-dithiol-2-ylidenemalonate', 'Malotilate- Bio-X', 'Kantec (TN)', 'Diisopropyl 1,3-dithiole-delta(sup 2,alpha)-malonate', 'MALOTILATE [MI]', 'MALOTILATE [INN]', 'MALOTILATE [JAN]', 'MALOTILATE [USAN]', 'MALOTILATE [MART.]', 'MALOTILATE [WHO-DD]', 'MLS006010037', 'Malotilate (JAN/USAN/INN)', 'SCHEMBL635496', 'CHEMBL1697754', 'CHEBI:31798', 'HMS3654I08', 'AMY39997', 'BCP01805', 'HY-A0060', 'Tox21 112214', 'Tox21_112214', 'MALONIC ACID, (1,3-DITHIOL-2-YLIDENE)-, DIISOPROPYL ESTER', 'MFCD00867646', 's1137', 'AKOS025119303', 'Tox21_112214_1', 'BCP9000892', 'CCG-267362', 'CS-1594', 'DA-3857', 'NCGC00164588-02', 'NCGC00164588-03', 'AS-11770', 'BM164653', 'SMR002530051', 'Diisopropyl (1,3-Dithiol-2-ylidene)malonate', 'FT-0601567', 'M2674', 'NS00055095', 'SW219173-1', 'D01770', 'F10956', 'AB01566806_01', 'A869087', 'Q6744548', 'Bis(1-methylethyl) 1,3-dithiol-2-ylidenepropanedioate', 'BRD-K97884852-001-02-1', '(1,3-Dithiol-2-ylidene)malonic Acid Diisopropyl Ester', 'PROPANEDIOIC ACID, 2-(1,3-DITHIOL-2-YLIDENE)-, 1,3-BIS(1-METHYLETHYL) ESTER', 'malotilate', 'Malotilate', '59937-28-9']	288.049001	3.0524000000000013	positive	mcebio	pluskal_mce_1D1_C20_id
GCQYYIHYQMVWLT-HQNLTJAPSA-N	GCQYYIHYQMVWLT	O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br	SORIVUDINE	['SORIVUDINE', '77181-69-2', 'Bravavir', 'Usevir', 'Brovavir', 'YN-72', 'BVAU', 'BV-Ara-U', 'SQ-32756', 'ARYS-01', 'C7VOZ162LV', '(E)-5-(2-Bromovinyl)-1-beta-D-arabinofuranosyluracil', 'CHEMBL70046', 'SQ 32,756', 'SO-32756', 'Bromovinyluridine', '5-Bromovinyl-araU', 'Sorivudina', 'Sorivudinum', 'Sorivudinum [INN-Latin]', 'Sorivudina [INN-Spanish]', '5-((E)-2-bromovinyl)-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'CCRIS 5285', '(E)-5-(2-Bromovinyl)uridine', 'DRU-0136', 'UNII-C7VOZ162LV', 'Bromovinyl araU', 'BVaraU', 'Sorivudine [USAN:INN:BAN:JAN]', 'Bravavir (TN)', '(E)-1-beta-D-Arabinofuranosyl-5-(2-bromoethenyl)-2,4(1H,3H)-pyrimidinedione', 'BV ara-U', '1-beta-D-Arabinofuranosyl-(E)-5-(2-bromovinyl)uracil', '(+)-1-beta-D-Arabinofuranosyl-5-((E)-2-bromovinyl)uracil', 'SORIVUDINE [MI]', 'SORIVUDINE [INN]', 'SORIVUDINE [JAN]', 'SORIVUDINE [USAN]', 'SORIVUDINE [MART.]', 'SORIVUDINE [WHO-DD]', '1-beta-D-arabinofuranosyl-5-(2-bromovinyl)uracil', 'SCHEMBL82640', 'Sorivudine (JAN/USAN/INN)', 'CHEBI:32152', 'CDA18169', 'BDBM50206491', 'JA-001', 'AKOS025149268', 'DB11998', '2,4(1H,3H)-Pyrimidinedione, 1-beta-D-arabinofuranosyl-5-(2-bromoethenyl)-, (E)-', '5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', 'AS-73022', 'HY-123032', 'SO 32,756', 'CS-0080932', 'NS00069168', 'D01734', 'D93116', 'Q905418', '1-.beta.-D-arabinofuranosyl-5-(2-bromovinyl)uracil', '1-|A-D-Arabinofuranosyl-5-[(1E)-2-bromoethenyl]-2,4(1H,3H)-pyrimidinedione', '2,4(1H,3H)-Pyrimidinedione, 1-.beta.-D-arabinofuranosyl-5-[(1E)-2-bromoethenyl]-', '5-((E)-2-Bromo-vinyl)-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-4-hydroxy-1H-pyrimidin-2-one', '5-[(1E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', '5-[(E)-2-bromovinyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'BV-araU', 'SORIVUDINE', 'Sorivudine', '77181-69-2']	347.995698	0.2587699999999996	negative	mcebio	pluskal_mce_1D1_C20_id
ZGYSGIYKAVUVOR-UHFFFAOYSA-N	ZGYSGIYKAVUVOR	COc1c(N(CC(=O)Nc2cc3c(cc2)OCO3)S(=O)(=O)c2ccccc2)cc(Cl)cc1	COc1c(N(CC(=O)Nc2cc3c(cc2)OCO3)S(=O)(=O)c2ccccc2)cc(Cl)cc1	333745-53-2	['333745-53-2', 'LX2343', 'LX-2343', 'N-(Benzo[d][1,3]dioxol-5-yl)-2-(N-(5-chloro-2-methoxyphenyl)phenylsulfonamido)acetamide', '2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide', 'BCP28952', 'EX-A1982', 's6503', 'STK915798', 'ZB1542', 'AKOS000594532', 'AC-36300', 'BS-17021', 'LX-2343?', 'LX 2343; LX-2343', 'HY-111383', 'CS-0040305', 'D80393', '2-(benzenesulfonyl-(5-chloro-2-methoxyphenyl)amino)-n-benzo[1,3]dioxol-5-ylacetamide', 'N-1,3-benzodioxol-5-yl-N~2~-(5-chloro-2-methoxyphenyl)-N~2~-(phenylsulfonyl)glycinamide', 'N-(2H-1,3-BENZODIOXOL-5-YL)-2-[N-(5-CHLORO-2-METHOXYPHENYL)BENZENESULFONAMIDO]ACETAMIDE', '333745-53-2', 'LX2343', '333745-53-2']	474.065235	1.654840000000001	both	mcebio	pluskal_mce_1D1_C21_id
LKBSMPFEKIBRGC-UHFFFAOYSA-N	LKBSMPFEKIBRGC	COc1ccc(Nc2nccc(NCCO)n2)cc1	COc1ccc(Nc2nccc(NCCO)n2)cc1	Cardiogenol C	['Cardiogenol C', '671225-39-1', '2-((2-((4-Methoxyphenyl)amino)pyrimidin-4-yl)amino)ethanol', 'Ethanol, 2-[[2-[(4-methoxyphenyl)amino]-4-pyrimidinyl]amino]-', 'Cardiogenol', '2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethanol', '2-({2-[(4-METHOXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ETHANOL', '2-(2-(4-methoxyphenylamino)pyrimidin-4-ylamino)ethanol hydrochloride', 'cardiogenol-C', '2-((2-((4-methoxyphenyl)amino)pyrimidin-4-yl)amino)ethan-1-ol', '2-({2-[(4-methoxyphenyl)amino]pyrimidin-4-yl}amino)ethan-1-ol', 'SCHEMBL8286309', 'CHEMBL1241078', 'BCBcMAP01_000249', 'CHEBI:93736', 'LKBSMPFEKIBRGC-UHFFFAOYSA-N', 'BCP16146', 'HSCI1_000039', 'AKOS015994753', 'SB57927', 'NCGC00165770-01', 'NCGC00165770-03', 'AS-47675', 'HY-12319', 'DB-216242', 'CS-0011058', 'F15201', '2-[[2-(4-methoxyanilino)-4-pyrimidinyl]amino]ethanol', 'BRD-K99174507-001-01-6', 'Q27165429', '2-(2-(4-methoxyphenylamino)pyrimidin-4-ylamino)ethanol', '2-[[2-[(4-Methoxyphenyl)amino]-4-pyrimidinyl]amino]ethanol', '1049741-55-0', 'Cardiogenol C (hydrochloride)', 'Cardiogenol C hydrochloride', 'Cardiogenol C, Hydrochloride', 'Cardiogenol C HCl', '4-(2-Hydroxyethylamino)-2-(4-methoxyphenylamino)-pyrimidine hydrochloride', '2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethanol;hydrochloride', 'MFCD06798334', 'MLS006010775', 'EX-A715', 'BCP26174', 'HY-12319A', 'AKOS024457831', 'CS-4960', 'Cardiogenol C - CAS 671225-39-1', 'MS-24256', 'SMR004701463', 'FT-0664377', 'FT-0700489', 'F85276', 'SR-01000946367', 'Cardiogenol C hydrochloride, >=97% (HPLC), solid', 'J-001315', 'J-690341', 'SR-01000946367-1', '2-((2-((4-methoxyphenyl)amino)pyrimidin-4-yl)amino)ethan-1-ol hydrochloride', 'Cardiogenol C', 'Cardiogenol C (hydrochloride)', '1049741-55-0']	260.127326	0.0287599999999995	positive	mcebio	pluskal_mce_1D1_C21_id
LHPRYOJTASOZGJ-UHFFFAOYSA-N	LHPRYOJTASOZGJ	Oc1cc(-c2cc3c(cc(O)cc3)o2)cc(O)c1	Oc1cc(-c2cc3c(cc(O)cc3)o2)cc(O)c1	Moracin M	"['Moracin M', '56317-21-6', 'Veraphenol', '5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol', '5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol', '5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diol', ""6,3',5'-Trihydroxy-2-phenylbenzofuran"", 'CHEMBL512578', 'L9FI83128D', '1,3-benzenediol, 5-(6-hydroxy-2-benzofuranyl)-', 'MoracinM', 'UNII-L9FI83128D', 'Moracin M?', 'MLS000697562', 'SCHEMBL1740981', 'DTXSID20204861', 'CHEBI:174251', 'LHPRYOJTASOZGJ-UHFFFAOYSA-N', 'HMS2269O04', 'BDBM50250915', 'AKOS022661579', ""3',5',6-trihydroxy-2-phenylbenzofuran"", 'NCGC00247527-01', 'MS-23421', 'SMR000470919', 'HY-122942', 'CS-0090595', 'E80738', '5-(6-Hydroxy-2-benzofuranyl)-1,3-Benzenediol', '5-(6-hydroxy-1-benzouran-2-yl)benzene-1,3-diol', '5-(6-hydroxy-1-benzofuran-2-yl)-1,3-benzenediol', '5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI', 'Q15634179', 'InChI=1/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17', 'Moracin M', 'Moracin M', '56317-21-6']"	242.057909	1.02093	negative	mcebio	pluskal_mce_1D1_C21_id
LKCUEUQTTCOYPW-UHFFFAOYSA-N	LKCUEUQTTCOYPW	CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NCCCc3c4CN(C5CCC(=O)NC5=O)C(=O)c4ccc3)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12	CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NCCCc3c4CN(C5CCC(=O)NC5=O)C(=O)c4ccc3)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12	PROTAC BET degrader-2	['PROTAC BET degrader-2', '2093388-33-9', '4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide', '4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-{3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl}-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide', 'CHEMBL4224983', 'AKOS037653369', 'HY-114228', 'CS-0080216', 'G16512', '4-((3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(3-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide', 'PROTAC BET degrader-2', 'PROTAC BET degrader-2', '2093388-33-9']	770.328879	2.509080000000002	both	mcebio	pluskal_mce_1D1_C21_id
DVKQVRZMKBDMDH-UUOKFMHZSA-N	DVKQVRZMKBDMDH	Nc1c2nc(Br)n(C3OC4COP(=O)(O)OC4C3O)c2ncn1	Nc1c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1	8-Br-cAMP	"['8-Br-cAMP', 'BCAMP', '8-Bromo-cyclic AMP', '23583-48-4', ""8-Bromoadenosine 3',5'-cyclic monophosphate"", '8-bromo-cAMP', ""8-Bromo-cyclic 3',5'-AMP"", ""8-Bromoadenosine cyclic 3',5'-phosphate"", ""Cyclic 8-bromoadenosine 3',5'-monophosphate"", '8-BROMO CYCLIC ADENOSINE MONOPHOSPHATE', ""8-Bromoadenosine 3',5'-monophosphate"", ""8-bromo-3',5'-cyclic AMP"", 'Cyclic AMP, 8-bromo', '5QO1UW05Q5', 'CHEBI:64211', 'MFCD00075580', '(4AR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)-2,7-dihydroxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide', ""8-bromoadenosine 3',5'-(hydrogen phosphate)"", '(4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide', 'NSC-171719', 'EINECS 245-760-6', 'NSC 171719', 'UNII-5QO1UW05Q5', '8-BROMOADENOSINE-CAMP', ""8-Bromoadenosine cyclic 3',5'-(hydrogen phosphate)"", 'SCHEMBL2713659', 'CHEMBL1626177', 'HY-12306A', 'AKOS030573818', 'PD017512', ""8-Bromoadenosine-3',5'-cyclic monophosphate"", 'CS-0089433', '8-BROMOADENOSINE3:5-CYCLICMONOPHOSPHATE', 'W16909', ""8-BROMOADENOSINE CYCLIC 3',5'-MONOPHOSPHATE"", 'Q4644267', 'W-201990', ""Adenosine,8-bromo-,cyclic 3',5'-(hydrogen phosphate)"", ""8-Bromoadenosine 3',5'-cyclic monophosphate, >=97% (HPLC)"", ""8-Bromoadenosine 3',5'-cyclic monophosphate, >=98.0% (HPLC)"", '4H-Furo[3,2-d]-1,3,2-dioxaphosphorin-7-ol, 6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-2-hydroxy-, 2-oxide, (4aR,6R,7R,7aS)-', '76939-46-3', '8-Bromo-cAMP sodium salt', '8-Br-cAMP sodium salt', '8-Bromo-cAMP, sodium salt', '8-Br-cAMP sodium', '8-BR-CAMP NA', '1PVH7X89H4', ""8-Bromoadenosine-3',5'-cyclic monophosphate sodium salt"", 'MLS002153216', ""Adenosine, 8-bromo-, cyclic 3',5'-(hydrogen phosphate), monosodium salt"", ""Adenosine, 8-bromo-, cyclic 3',5'-(hydrogen phosphate), sodium salt (1:1)"", ""8-Bromoadenosine 3',5'-cyclic monophosphate sodium salt"", 'sodium (4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)-7-hydroxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate 2-oxide', 'SMR000326869', 'MFCD00005844', '8-Bromo-cAMPsodiumsalt', 'sodium;(4aR,6R,7R,7aS)-6-(6-amino-8-bromopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol', 'C10H10BrN5NaO6P', '8-Bromo-cAMP(sodium salt)', 'UNII-1PVH7X89H4', 'MLS000860010', '8-Bromo cyclic AMP sodium salt', 'CHEMBL1256796', '8-BROMO-CYCLIC AMP SODIUM', 'HMS2233B10', 'HMS3412M07', 'HB0090', 'AKOS024456412', '8-Bromo-cAMP sodium salt (8-Br-cAMP)', '8-BROMO-CYCLIC AMP (SODIUM SALT)', 'AC-35721', 'HY-12306', '8-Bromo-cAMP is known as a PKA activator.', 'CS-0011049', 'C90265', ""8-Bromo-adenosine 3',5'-cyclic-monophosphate, sodium salt"", ""8-Bromoadenosine 3',5'-cyclic monophosphate sodium salt, >=97% (HPLC), powder"", ""Adenosine 3',5'-cyclic Monophosphate, 8-Bromo-, Sodium Salt - CAS 76939-46-3"", '8-Br-cAMP', '8-Bromo-cAMP sodium salt', '76939-46-3']"	406.963032	-0.8639300000000008	both	mcebio	pluskal_mce_1D1_C21_id
WGQGCLHXUPGUSZ-HIFRSBDPSA-N	WGQGCLHXUPGUSZ	O=C(NC1CCCCC1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12	O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12	PF-06928215	['PF-06928215', '2378173-15-8', 'CHEMBL4096573', '(1R,2S)-2-[(7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid', '(1R,2S)-2-[[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]amino]-cyclohexanecarboxylic acid', 'CID 137300622', '(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid', 'SCHEMBL24424878', 'GTPL11324', 'BDBM50250108', 'AKOS040734453', 'MS-26221', 'HY-114182', 'CS-0078781', '(1R,2S)-2-(7-Hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamido)cyclohexanecarboxylic acid', '(1R,2S)-2-(7-Hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamido)cyclohexanecarboxylicacid', '(1R,2S)-2-(7-Oxo-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamido)cyclohexane-1-carboxylic acid', 'PF-06928215', 'PF-06928215', '2378173-15-8']	380.148455	2.3137500000000006	both	mcebio	pluskal_mce_1D1_C21_id
HUMXXHTVHHLNRO-KAJVQRHHSA-N	HUMXXHTVHHLNRO	CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	prednisolone tebutate	['prednisolone tebutate', '7681-14-3', 'Hydeltra-TBA', 'Hydeltra-T.B.A.', 'Prednisolone 21-tert-butylacetate', 'Prednisolone Butylacetate', 'Codelcortone TBA', 'EINECS 231-661-5', 'UNII-1V7A1U282K', 'Anhydrous prednisolone tebutate', 'DTXSID8023505', 'Prednisolone tertiary butylacetate', '1V7A1U282K', 'Prednisolone butyl acetete', 'Prednisolone tebutate [USP]', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(3,3-dimethylbutyrate)', 'CHEBI:8381', 'DTXCID303505', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3,3-dimethylbutanoate', 'Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3,3-dimethyl-1-oxobutyl)oxy)-, (11beta)-', 'Pregna-1,4-diene-3,20-dione, 21-(3,3-dimethyl-1-oxobutoxy)-11,17-dihydroxy-, (11beta)-', 'Prednisolone tebutate (USP)', 'PREDNISOLONE TEBUTATE (MART.)', 'PREDNISOLONE TEBUTATE [MART.]', 'PREDNISOLONE TEBUTATE (USP-RS)', 'PREDNISOLONE TEBUTATE [USP-RS]', 'Predalone T.B.A.', 'PREDNISOLONE TEBUTATE (USP IMPURITY)', 'PREDNISOLONE TEBUTATE [USP IMPURITY]', 'PREDNISOLONE TEBUTATE (USP MONOGRAPH)', 'PREDNISOLONE TEBUTATE [USP MONOGRAPH]', 'codelcortone-TBA', 'Hydeltra-TBA (TN)', 'SCHEMBL40845', 'CHEMBL1200909', 'Prednisolone tebutate (JAN/USP)', 'prednisolone tertiary butyl acetate', 'PREDNISOLONE TEBUTATE [JAN]', 'Tox21_113662', 'HY-U00098', 'PREDNISOLONE TEBUTATE [VANDF]', 'AKOS040735344', 'CS-7134', 'DB14632', 'pregna-1,4-diene-3,20-dione, 21-(3,3-dimethyl-1-oxobutoxy)-11,17-dihydroxy-, (11 beta)-', 'NCGC00249886-01', 'MS-28394', 'PREDNISOLONE BUTYLACETATE [WHO-DD]', 'PREDNISOLONE TEBUTATE [GREEN BOOK]', 'CAS-7681-14-3', 'PREDNISOLONE TEBUTATE [ORANGE BOOK]', 'NS00037843', 'C08182', 'D00982', 'PREDNISOLONE 21-TERT-BUTYLACETATE [MI]', 'EN300-19767697', 'Q27108064', '(11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate', '11 beta,17 alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-tert-butyl acetate', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3,3-dimethylbutanoate', '2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 3,3-dimethylbutanoate', '7114-05-8', 'PREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-21-((3,3-DIMETHYL-1-OXOBUTYL)OXY)-, (11.BETA.)-', 'prednisolone tebutate', 'Prednisolone Tebutate', '7681-14-3']	458.266839	3.5447000000000024	both	mcebio	pluskal_mce_1D1_C21_id
QKQLSQLKXBHUSO-CMDGGOBGSA-N	QKQLSQLKXBHUSO	COc1cc(O)c(C(=O)C=Cc2ccccc2)c(OC)c1	COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1	Flavokawain b	"['Flavokawain b', '1775-97-9', 'Flavokavain B', '(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one', 'Flavokavin B', 'Flavokawin B', ""4',6'-Dimethoxy-2'-hydroxychalcone"", ""2'-Hydroxy-4',6'-dimethoxychalcone"", '2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-, (2E)-', 'CHEBI:65899', 'R9WC6SM4UQ', 'PERSICOCHALCONE', 'UNII-R9WC6SM4UQ', 'NSC-51351', ""(E)-2'-Hydroxy-4',6'-dimethoxychalcone"", 'MLS000737282', '(2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one', 'CHALCONE,2-HYDROXY-4,6-DIMETHYL', '2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-, (E)-', '76554-24-0', '(E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylpropenone', '1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one', '(2E)-1-(2-HYDROXY-4,6-DIMETHOXYPHENYL)-3-PHENYL-2-PROPEN-1-ONE', 'Spectrum5_000188', 'CHALCONE,6-DIMETHYL', 'BSPBio_001873', 'SPECTRUM201610', 'CHEMBL104255', 'MEGxp0_001270', 'SCHEMBL1675987', 'CHEBI:92523', 'QKQLSQLKXBHUSO-CMDGGOBGSA-N', 'DTXSID601028794', 'HMS2267O16', 'HY-N2132', 'NSC51351', 'BDBM50491168', 'CCG-38384', 'LMPK12120246', 'MFCD00075877', 's9412', 'AKOS027383422', 'NCGC00095512-01', 'NCGC00095512-02', 'AC-34272', ""Chalcone, 2'-hydroxy-4',6'-dimethoxy-"", 'SMR000528248', 'CS-0018683', 'A812279', 'SR-01000777225', 'J-011297', 'Q5458167', 'SR-01000777225-3', 'BRD-K30296925-001-02-1', '1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one', '1175-97-9', ""4\\',6\\'-DIMETHOXY-2\\'-HYDROXYCHALCONE"", 'Flavokawain b', 'Flavokawain B', '1775-97-9']"	284.104859	1.80885	positive	mcebio	pluskal_mce_1D1_C21_id
UVVWQQKSNZLUQA-UHFFFAOYSA-N	UVVWQQKSNZLUQA	CCCCCCCC(=O)c1c(CC(=O)OCC)cc(O)cc1O	CCCCCCCC(=O)c1c(CC(=O)OCC)cc(O)cc1O	CYTOSPORONE B	['CYTOSPORONE B', '321661-62-5', 'Ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate', 'Csn-B', 'Csn-B;Dothiorelone G', '(3,5-Dihydroxy-2-octanoyl-phenyl)-acetic acid ethyl ester', 'ethyl 3,5-dihydroxy-2-(1-oxooctyl)-benzeneacetate', 'ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate', 'dothiorelone G', 'Cytosporone B?', '3,5-Dihydroxy-2-(1-oxooctyl)benzeneacetic acid ethyl ester', 'Benzeneacetic acid, 3,5-dihydroxy-2-(1-oxooctyl)-, ethyl ester', 'GTPL5424', 'CHEMBL1221517', 'SCHEMBL14900697', 'CHEBI:95039', 'DTXSID80443557', 'HMS3740I13', 'BCP18389', 'Cytosporone B, >=98% (HPLC)', 'EX-A4029', 'HY-N2148', 'WMA66162', 'BDBM50378798', 'MFCD12912406', 'AKOS027470187', 'CS-6882', 'AC-36470', 'AS-16748', 'NS00018042', 'S6674', 'W16910', 'A935069', 'J-018662', 'BRD-K86191271-001-01-9', 'Cytosporone-B; Csn-B; Dothiorelone G; Dothiorelone-G', 'Q27076966', '3,5-Dihydroxy-2-(1-oxooctyl)benzeneacetic acid ethyl ester, Csn-B', '3,5-Dihydroxy-2-(1-oxooctyl)-benzeneacetic acid, ethyl ester, Csn-B', 'E4L', 'Csn-B; Dothiorelone G', 'CYTOSPORONE B', 'Cytosporone B', '321661-62-5']	322.178024	2.7123600000000017	both	mcebio	pluskal_mce_1D1_C21_id
QLVGSBXIQFERFK-NBBYSTNSSA-N	QLVGSBXIQFERFK	CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)O	C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O	chemerin C-terminal peptide	['chemerin C-terminal peptide', 'Chemerin-9 (149-157)', '676367-27-4', 'chemerin 149-157', 'CHEMBL5081975', '(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid', 'chemerin 9', 'chemerin-9', 'Chemerin-9 (human)', 'bioactive chemerin peptide', 'GTPL3422', 'SCHEMBL26342858', 'HY-P1844', 'BDBM50581650', 'CS-0096567', 'Chemerin-9 (149-157) (TFA)', 'HY-P1844A', 'MS-32032', 'CS-0104971', 'chemerin C-terminal peptide', 'Chemerin-9 (149-157) (TFA)', None]	1062.481082	-2.312850000000008	both	mcebio	pluskal_mce_1D1_C22_id
IRJCBFDCFXCWGO-UHFFFAOYSA-N	IRJCBFDCFXCWGO	NC(C(=O)O)c1cc(=O)[nH]o1	NC(C(=O)O)c1cc(=O)[nH]o1	Ibotenic acid	['Ibotenic acid', '2552-55-8', 'Ibotenate', '(+/-)-Ibotenic acid', '2-amino-2-(3-oxo-2,3-dihydroisoxazol-5-yl)acetic acid', 'DL-Ibotenic acid', '(RS)-Ibotenic acid', 'alpha-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acid', 'alpha-Amino-3-hydroxy-5-isoxazoleacetic acid', 'MFCD00069294', 'NSC204850', '2-amino-2-(3-oxo-1,2-oxazol-5-yl)acetic acid', '44AS82FRSI', 'C5H6N2O4', 'CHEBI:5854', 'CHEMBL284895', '(RS)-Ibotenic acid;DL-Ibotenic acid', 'NSC-204850', '5-Isoxazoleacetic acid,a-amino-2,3-dihydro-3-oxo-', '5-Isoxazoleaceticacid,-alpha--amino-2,3-dihydro-3-oxo-,(-alpha-R)-(9CI)', '5-Isoxazoleaceticacid,-alpha--amino-2,3-dihydro-3-oxo-,(-alpha-S)-(9CI)', 'SR-01000075462', 'UNII-44AS82FRSI', 'NSC 204850', '5-Isoxazoleacetic acid, alpha-amino-2,3-dihydro-3-oxo-', '(y)-Ibotenic acid', 'IBOTENICACID', '(?)-Ibotenic acid', 'IBOTENIC ACID [MI]', 'alpha-amino-(3-hydroxy-5-isoxazolyl)acetic acid', '4-Isoxazoline-5-acetic acid, alpha-amino-3-oxo-', 'Lopac0_000651', 'MLS002153141', 'SCHEMBL153359', '4-Isoxazoline-5-acetic acid, .alpha.-amino-3-oxo-', 'Ibotenic acid, ~95%, solid', 'GTPL1371', 'IBOTENIC ACID [WHO-DD]', 'BDBM82355', '5-Isoxazoleacetic acid, .alpha.-amino-2,3-dihydro-3-oxo-', 'DTXSID40893771', 'IRJCBFDCFXCWGO-UHFFFAOYSA-N', 'HMS2230A08', 'HMS3262C03', 'HMS3266E19', 'HMS3369N13', 'HMS3414F03', 'HMS3678F03', 'IBOTENIC ACID, (+/-)-', 'BCP23586', 'HY-N2311', 'NSC_1233', 'Tox21_500651', 'HB0330', 'PDSP1_001426', 'PDSP2_001410', 'AKOS006228673', 'AKOS027320609', 'CCG-204738', 'LP00651', 'SDCCGSBI-0050631.P002', '( inverted question mark)-Ibotenic acid', 'NCGC00015555-03', 'NCGC00015555-04', 'NCGC00015555-05', 'NCGC00015555-06', 'NCGC00024524-02', 'NCGC00024524-03', 'NCGC00024524-04', 'NCGC00261336-01', '5-Isoxazoleacetic acid,3-dihydro-3-oxo-', 'CS-13243', 'SMR001230640', 'CAS_2552-55-8', '2-amino-2-(3-oxoisoxazol-5-yl)acetic acid', 'a-Amino-(3-hydroxy-5-isoxazolyl)acetic acid', 'CS-0020472', 'EU-0100651', 'NS00075437', 'I 2765', 'L000672', 'Q411094', 'J-016035', 'SR-01000075462-1', 'SR-01000075462-3', '5-Isoxazoleacetic acid, ?-amino-2,3-dihydro-3-oxo-', '2-amino-2-(3-oxo-2,3-dihydroisoxazol-5-yl)aceticacid', 'amino(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetic acid', 'Amino-(3-hydroxy-isoxazol-5-yl)-acetic acid(Ibotenic acid)', '( inverted question mark)-alpha-Amino-3-hydroxy-5-isoxazoleacetic acid', 'alpha-amino-3-hydroxy-5-isooxazolacetic acid', 'FT-0696850', '2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid', '(RS)-Ibotenic acid; DL-Ibotenic acid', 'Ibotenic acid', 'Ibotenic acid', '2552-55-8']	158.032757	-0.1025199999999999	missing	mcebio	pluskal_mce_1D1_C22_id
IYGYMKDQCDOMRE-ZWKOTPCHSA-N	IYGYMKDQCDOMRE	CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3	CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3	bicuculline	"['bicuculline', '(+)-Bicuculline', '485-49-4', 'd-Bicuculline', 'Bicculine', 'Bicucullin', 'Bicuculline (+)', 'CHEBI:3092', 'CHEMBL417990', 'Y37615DVKC', 'NSC32192', 'MFCD00005006', 'NSC-32192', '(6R)-6-[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]furo[3,4-e][1,3]benzodioxol-8(6H)-one', '(R)-6-((S)-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-[1,3]dioxolo[4,5-e]isobenzofuran-8(6H)-one', 'NSC 32192', '(R)-6-((S)-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuro[5,4-d][1,3]dioxol-8(6H)-one', 'Furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-[(5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (6R)-', 'SR-01000075252', '(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one', 'Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (R-(R*,S*))-', 'EINECS 207-619-7', 'BRN 0098786', 'UNII-Y37615DVKC', 'bicuculline-(+)', 'Bicuculline,(+)', 'Prestwick_96', 'Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-((5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (6R)-', '(+)-Bicuculline?', 'BICUCULLINE [MI]', 'Prestwick0_000589', 'Prestwick1_000589', 'Prestwick2_000589', 'Prestwick3_000589', 'Biomol-NT_000252', '(+)-Bicuculline- Bio-X', '(+)-Bicuculline, 98%', 'SCHEMBL8222', 'Lopac0_000234', 'BSPBio_000438', '4-27-00-06900 (Beilstein Handbook Reference)', 'MLS002153892', 'DivK1c_000609', 'SPBio_002657', 'BPBio1_000482', 'BPBio1_000794', 'GTPL2312', 'DTXSID3042687', 'HMS501O11', 'KBio1_000609', 'IYGYMKDQCDOMRE-ZWKOTPCHSA-N', 'NINDS_000609', 'HMS1569F20', 'HMS2096F20', 'HMS2235H18', 'HMS3266A07', 'HMS3414D19', 'HMS3652N20', 'HMS3678D19', 'HMS3886N09', 'BCP04180', 'HY-N0219', 'BDBM50000693', 'HB0896', 'PDSP2_000138', 's7071', 'AKOS024282673', 'CCG-204329', 'CS-5493', 'DB11562', 'IDI1_000609', 'NCGC00017385-06', '(+)-Bicuculline, >=97.0% (TLC)', '(6R)-6-((5S)-6-methyl(5,6,7,8-tetrahydro-2H-1,3-dioxolano[4,5-g]isoquinolin-5- yl))-6-hydro-2H-1,3-dioxoleno[4,5-e]isobenzofuran-8-one', '(6R)-6-[(5S)-5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]lisoquinolin-5-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one', 'AC-31293', 'AS-17471', 'BB164251', 'SMR001233241', 'B1890', 'NS00031807', 'SW196408-2', 'B 9130', 'B-2400', 'C09364', 'Q3639734', 'SR-01000075252-1', 'SR-01000075252-4', 'SR-01000075252-5', 'WLN: T C566 DO FO KN EH&&TJ K1 J- ET B565 CVO JO LO EH KHJ', '(6R)-6-((5S)-6-METHYL-5,6,7,8-TETRAHYDRO(1,3)DIOXOLO(4,5-G)ISOQUINOLIN-5-YL)FURO(3,4-E)(1,3BENZODIOXOL-8(6H)-ONE', '(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one', ""(bicuculline) 6-Methyl-5-(8-oxo-6,8-dihydro-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-6-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium"", ""(R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-8-one"", '[R-(R*,S*)]-6-(5,6,7,8-Tetrahydro-6 -methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)furo[3, 4-e]-1,3-benzodioxol-8(6H)-one', ""6-(6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-8-one"", ""6-(6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-8-one (Bicuculline)"", ""6-(6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-8-one(bicuculline)"", 'Furo[3,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [R-(R*,S*)]-', 'H0Z', '56083-00-2', '(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-e][1,3]benzodioxol-8-one', '[R-(R*,S*)]-6-(5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-8(6H)-one', 'bicuculline', '(+)-Bicuculline', '485-49-4']"	367.105587	0.5162199999999999	positive	mcebio	pluskal_mce_1D1_C22_id
IZEKFCXSFNUWAM-UHFFFAOYSA-N	IZEKFCXSFNUWAM	OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1	OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1	dipyridamole	"['dipyridamole', '58-32-2', 'Persantin', 'Dipyridamine', 'Dipyridamol', 'Dipyudamine', 'Persantine', 'Curantyl', 'Stenocardil', 'Stimolcardio', 'Kurantil', 'Cardioflux', 'Cardoxin', 'Dipiridamol', 'Dipyridan', 'Peridamol', 'Anginal', 'Apricor', 'Coribon', 'Corosan', 'Coroxin', 'Chilcolan', 'Justpertin', 'Permiltin', 'Stenocardiol', 'Agilease', 'Piroan', 'Cleridium 150', 'Coronarine', 'Gulliostin', 'Prandiol', 'Natyl', 'Prandiol 75', 'Usaf Ge-12', 'Dypyridamol', 'Iv Persantine', 'Dipyridamolum', 'Dypyridamole', ""2,2',2'',2'''-((4,8-Di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl)bis(azanetriyl))tetraethanol"", 'RA-8', 'RA 8', 'NSC-515776', 'Dipiridamol [INN-Spanish]', 'Dipyridamolum [INN-Latin]', 'NSC 515776', 'EINECS 200-374-7', 'UNII-64ALC7F90C', 'BRN 0068373', '64ALC7F90C', 'CHEBI:4653', 'MLS000028420', '2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}(2-hydroxyethyl)amino)ethan-1-ol', 'DTXSID6040668', 'B01AC07', 'Cleridium', 'Dipyridamole (Persantine)', 'NSC515776', '2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol', 'CHEMBL932', '2,6-Bis(diethanolamino)-4,8-dipiperidinopyrimido(5,4-d)pyrimidine', 'SMR000058382', 'Pyrimido(5,4-d)pyrimidine, 2,6-bis(bis(2-hydroxyethyl)amino)-4,8-dipiperidino-', ""2,2',2'',2'''-((4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl)bis(azanetriyl))tetrakis(ethan-1-ol)"", 'Dipyramidole', 'Cardoxil', 'DTXCID4020668', '4-26-00-03840 (Beilstein Handbook Reference)', 'MFCD00010555', ""2,2',2'',2'''-((4,8-Dipiperidinopyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetraethanol"", 'AGGRENOX COMPONENT DIPYRIDAMOLE', ""Ethanol, 2,2',2'',2'''-((4,8-di-1-piperidinylpyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetrakis-"", ""Ethanol, 2,2',2'',2'''-[(4,8-di-1-piperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetrakis-"", 'CAS-58-32-2', 'Dipyridamole [USAN:USP:INN:BAN:JAN]', 'NCGC00015385-12', 'Coridil', 'DIPYRIDAMOLE COMPONENT OF AGGRENOX', 'Protangix', '2,6-Bis(diethanolamino)-4,8-dipiperidinopyrimido[5,4-d]pyrimidine', 'Dipiridamol (INN-Spanish)', 'Dipyridamolum (INN-Latin)', ""Ethanol, 2,2',2'',2'''-((4,8-dipiperidinopyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetra-"", 'DIPYRIDAMOLE (MART.)', 'DIPYRIDAMOLE [MART.]', ""2,2',2'',2'''-{[4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo}tetraethanol"", 'DIPYRIDAMOLE (USP-RS)', 'DIPYRIDAMOLE [USP-RS]', 'C24H40N8O4', 'Permole', 'DIPYRIDAMOLE (EP MONOGRAPH)', 'DIPYRIDAMOLE [EP MONOGRAPH]', 'DIPYRIDAMOLE (USP MONOGRAPH)', 'DIPYRIDAMOLE [USP MONOGRAPH]', 'Persantine (TN)', 'Dipyridamole (USAN:USP:INN:BAN:JAN)', '(3E)-3-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methylene]dihydro-5-methoxy-2(3H)3-[(1E)-2-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethenyl]furan; (+)-Coronarin E-furanone; Coronarin D methyl ethe', 'SR-01000003065', 'dipiridamolo', 'Dipridacot', 'Dipridamole', 'Curanty', ""2,2',2'',2'''-((4,8-Di(piperidin-1-yl)pyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetraethanol"", ""2,2',2'',2'''-((4,8-dipiperidin-1-ylpyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetraethanol"", ""2,2',2'',2'''-[(4,8-dipiperidin-1-ylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol"", ""Dipyridamole; 2,2',2'',2'''-[[4,8-Di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo]tetraethanol"", 'H9F', 'Prestwick_145', 'Spectrum_001004', 'Tocris-0691', 'Opera_ID_494', 'Prestwick0_000142', 'Prestwick1_000142', 'Prestwick2_000142', 'Prestwick3_000142', 'Spectrum2_000972', 'Spectrum3_000402', 'Spectrum4_000522', 'Spectrum5_000839', 'DIPYRIDAMOLE [MI]', 'Lopac-D-9766', 'DIPYRIDAMOLE [INN]', 'DIPYRIDAMOLE [JAN]', 'UPCMLD-DP072', 'D 9766', 'DIPYRIDAMOLE [USAN]', 'cid_3108', 'DIPYRIDAMOLE [VANDF]', 'Lopac0_000464', 'SCHEMBL16119', 'BSPBio_000244', 'BSPBio_001554', 'BSPBio_001924', 'KBioGR_001123', 'KBioSS_001484', 'MLS001076306', 'MLS001333724', 'MLS002548866', 'DIPYRIDAMOLE [WHO-DD]', 'DivK1c_000696', 'SPECTRUM1500259', 'SPBio_001003', 'SPBio_002183', 'BPBio1_000270', 'GTPL4807', 'Thymidine,6-dihydro-6-methoxy-', 'UPCMLD-DP072:001', 'BDBM23620', 'Dipyridamole (JP17/USP/INN)', 'HMS502C18', 'IZEKFCXSFNUWAM-UHFFFAOYSA-', 'KBio1_000696', 'KBio2_001484', 'KBio2_004052', 'KBio2_006620', 'KBio3_001144', 'NINDS_000696', 'BCPP000256', 'DIPYRIDAMOLE [ORANGE BOOK]', 'HMS1568M06', 'HMS1791N16', 'HMS1920I10', 'HMS1989N16', 'HMS2089N15', 'HMS2091O18', 'HMS2095M06', 'HMS2232E19', 'HMS3259C03', 'HMS3261M10', 'HMS3266J17', 'HMS3371J03', 'HMS3402N16', 'HMS3411B03', 'HMS3655I20', 'HMS3675B03', 'HMS3712M06', 'HMS3742O03', 'HMS3867F13', 'Pharmakon1600-01500259', 'AMY40468', 'BCP26947', 'HY-B0312', 'Tox21_110133', 'Tox21_500464', '2,6-Bis(diethanolamine)-4,8-dipiperidinopyrimido[5,4-d]pyrimidine', 'CCG-40190', 'NSC756743', 's1895', 'AKOS000509426', 'Tox21_110133_1', 'BCP9000613', 'DB00975', 'Dipyridamole, >=98% (TLC), powder', 'HS-0041', 'LP00464', 'NC00448', 'NSC-619103', 'NSC-756743', 'SDCCGSBI-0050449.P005', 'IDI1_000696', 'SMP2_000208', 'NCGC00015385-01', 'NCGC00015385-02', 'NCGC00015385-03', 'NCGC00015385-04', 'NCGC00015385-05', 'NCGC00015385-06', 'NCGC00015385-07', 'NCGC00015385-08', 'NCGC00015385-09', 'NCGC00015385-10', 'NCGC00015385-11', 'NCGC00015385-13', 'NCGC00015385-14', 'NCGC00015385-15', 'NCGC00015385-16', 'NCGC00015385-17', 'NCGC00015385-18', 'NCGC00015385-29', 'NCGC00023914-02', 'NCGC00023914-04', 'NCGC00023914-05', 'NCGC00023914-06', 'NCGC00023914-07', 'NCGC00023914-08', 'NCGC00023914-09', 'NCGC00023914-10', 'NCGC00023914-11', 'NCGC00261149-01', ""2,2',2'',2'''-((4,8-Di(piperidin-1-yl)pyrimido[5,4-d]-pyrimidine-2,6-diyl)bis(azanetriyl))tetraethanol"", '2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)-[1,3]diazino[5,4-d]pyrimidin-2-yl}(2-hydroxyethyl)amino)ethan-1-ol', '2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol', 'AC-18100', 'AC-30804', ""Ethanol,2,2',2'',2'''-[(4,8-di-1-piperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetrakis-"", 'NCI60_005689', 'SBI-0050449.P004', '2,8-dipiperidinopyrimido[5,4-d]pyrimidine', 'AB00051974', 'EU-0100464', 'NS00010369', 'SW196456-3', 'EN300-70723', 'BIM-0050449.0001', 'D00302', 'O10551', 'AB00051974-18', 'AB00051974-19', 'AB00051974_20', 'AB00051974_21', 'A828156', 'A831828', 'Q419374', 'SR-01000003065-2', 'SR-01000003065-4', 'SR-01000003065-5', 'SR-01000003065-7', 'W-105400', 'BRD-K86301799-001-04-1', 'BRD-K86301799-001-19-9', 'BRD-K86301799-001-24-9', 'Z1137167676', 'Dipyridamole, British Pharmacopoeia (BP) Reference Standard', 'Dipyridamole, European Pharmacopoeia (EP) Reference Standard', '2,6-Bis(diethanolamino)-4,8-dipiperidinopyrimido-[5,4-d]pyrimidin', 'Dipyridamole, United States Pharmacopeia (USP) Reference Standard', 'Pyrimido(5, 2,6-bis[bis(2-hydroxyethyl)amino]-4,8-diperidino-', ""2,2'',2'''-[4,8-Dipiperidinopyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilotetraethanol"", ""2,2',2'',2'''-(4,8-Dipiperidinopyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilotetraethanol"", '2-[[2-(bis(2-hydroxyethyl)amino)-4,8-di(piperidin-1-yl)pyrimido[6,5-e]pyrimidin-', 'Dipyridamole for peak identification, European Pharmacopoeia (EP) Reference Standard', ""Ethanol,2',2'',2'''-(4,8-dipiperidinopyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetra-"", 'WLN: T66 BN DN GN INJ CCN HCN E- AT6NTJ B2Q F2Q& J- AT6NTJ B2Q F2Q', ""2,2',2'',2''''-((4,8-Dipiperidinopyrimido-(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetraethanol"", ""2,2',2'',2'''-(4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl)bis(azanetriyl)tetraethanol"", ""2,2',2'',2'''-[(4,8-Dipiperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol"", ""2,2',2'',2'''-[(4,8-Dipiperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetrakisethanol"", '2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidinyl)-6-pyrimido[5,4-d]pyrimidinyl]-(2-hydroxyethyl)amino]ethanol', ""Ethanol, 2,2',2'',2'''-(4,8-dipiperidinopyrimido(5,4-d)pyrimidine-2,6-diyldinitrilo)tetra-"", ""Ethanol, 2,2',2',2'''-((4,8-di-1-iperidinylpyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetrakis-"", ""Ethanol,2',2'',2'''-[(4,8-di-1-piperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetrakis-"", ""Ethanol,2',2'',2'''-[(4,8-dipiperidinopyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetra-"", 'InChI=1/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2', 'FT-0603242', 'BBL027781', 'STL377790', 'dipyridamole', 'Dipyridamole', '58-32-2']"	504.317252	-1.9684599999999928	missing	mcebio	pluskal_mce_1D1_C22_id
LTWQQWSXYYXVGA-UHFFFAOYSA-N	LTWQQWSXYYXVGA	O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1	O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1	KS176	['KS176', '1253452-78-6', 'KS 176', 'KS-176', 'N-[4-(2-hydroxyethyl)phenyl]-2-[(4-nitrobenzoyl)amino]benzamide', 'Benzamide, N-[4-(2-hydroxyethyl)phenyl]-2-[(4-nitrobenzoyl)amino]-', 'N-(4-(2-Hydroxyethyl)phenyl)-2-(4-nitrobenzamido)benzamide', 'N-[4-(2-hydroxyethyl)phenyl]-2-(4-nitrobenzamido)benzamide', 'CHEMBL4303487', 'GTPL10006', 'EX-A807', 'BCP17744', 'KS176?', 'MFCD22666402', 'AKOS024458013', 'CS-5435', 'NCGC00379100-01', 'AC-35404', 'BK168612', 'BS-15073', 'HY-19753', 'KS-176, >=98% (HPLC)', 'A890242', 'J-690102', 'N-[4-(2-Hydroxyethyl)phenyl]-2-[(4-nitrobenzoyl)amino]-benzamide', 'FT-0700436', 'KS176', 'KS176', '1253452-78-6']	405.132471	2.32824	negative	mcebio	pluskal_mce_1D1_C22_id
ZJMDTBBCNMGFMS-SAPNQHFASA-N	ZJMDTBBCNMGFMS	CN1CCN(c2ccc(C=C(C#N)c3ccccc3Br)cc2)CC1	CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1	CHEMBL2030550	['CHEMBL2030550', 'DG-172', 'SCHEMBL14965187', 'BDBM50383371', 'AKOS030260550', '1361504-77-9', 'DG172 (dihydrochloride)', 'DG172 dihydrochloride', 'DG-172 dihydrochloride', '(Z)-2-(2-bromophenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)acrylonitrile dihydrochloride', 'DG 172 hydrochloride', 'DG 172 dihydrochloride', 'DG172 2HCl', '(Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride', 'EX-A3469', 'HY-19737A', 'AKOS027470211', 'CS-5461', 'AC-36389', 'BD162804', 'MS-28293', 'F78001', 'A911826', '(?Z)-2-Bromo-?-[[4-(4-methyl-1-piperazinyl)phenyl]methylene]benzeneacetonitrile dihydrochloride', 'CHEMBL2030550', 'DG172 (dihydrochloride)', '1361504-77-9']	381.08406	3.775050000000003	positive	mcebio	pluskal_mce_1D1_C22_id
RKZSNTNMEFVBDT-MRVPVSSYSA-N	RKZSNTNMEFVBDT	CNC1Cc2c3c(ccc2)[nH]c(=O)n3C1	CN[C@@H]1Cc2c3c(ccc2)[nH]c(=O)n3C1	Sumanirole	['Sumanirole', '179386-43-7', '(R)-5-(Methylamino)-5,6-dihydro-1H-imidazo[4,5,1-ij]quinolin-2(4H)-one', 'PNU-95666', 'Sumanirole [INN]', 'CHEMBL419792', '3E93IV1U45', '(10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one', '(R)-5,6-Dihydro-5-(methylamino)-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one', 'UNII-3E93IV1U45', 'PNU 95666', 'SUMANIROLE [WHO-DD]', 'SCHEMBL154412', 'GTPL3949', 'DTXSID00870144', 'CS-M0030', 'BDBM50056443', 'AKOS016007107', 'DB06477', 'NCGC00346440-01', 'NCGC00346440-04', 'HY-70081', 'NS00069668', 'Q7636953', '(R)-5-(methylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one', '(R)-5-Methylamino-5,6-dihydro-1H,4H-imidazo[4,5,1-ij]quinolin-2-one', '4H-Imidazo(4,5,1-ij)quinolin-2(1H)-one, 5,6-Dihydro-5-(methylamino)-, (R)-', '4H-Imidazo[4,5,1-ij]quinolin-2(1H)-one,5,6-dihydro-5-(methylamino)-,(5R)-', '179386-44-8', 'Sumanirole (maleate)', 'Sumanirole maleate', 'U-95666E', '2OI87T3R1B', '(R)-5,6-Dihydro-5-(methylamino)-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one (Z)-2-butenedioate', '5,6-Dihydro-5-(methylamino)-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one, r- maleate', '(Z)-but-2-enedioic acid;(10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one', 'UNII-2OI87T3R1B', 'Sumanirolemaleate', '(R)-5,6-Dihydro-5-(methylamino)-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one (2Z)-2-butenedioate', '(R)-5,6-Dihydro-5-(methylamino)-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one (2Z)-2-Butenedioate', 'SCHEMBL1229224', 'CHEMBL5071215', 'BCPP000028', 'HY-70081A', 'Sumanirole maleate, >=98% (HPLC)', 'AKOS024457287', 'CS-0353', 'R)-5,6-Dihydro-5-(methylamino)-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one (2Z)-2-butenedioate', 'MS-24714', 'J-502234', 'Q27255249', 'U-95666E; PNU-95666', 'Sumanirole', 'Sumanirole (maleate)', '179386-44-8']	203.105862	0.8904599999999998	positive	mcebio	pluskal_mce_1D1_C22_id
VRDIULHPQTYCLN-UHFFFAOYSA-N	VRDIULHPQTYCLN	CCCc1nccc(C(N)=S)c1	CCCc1nccc(C(N)=S)c1	Protionamide	['Protionamide', 'prothionamide', '14222-60-7', '2-propylpyridine-4-carbothioamide', 'Ektebin', 'Protionamid', 'Trevintix', '2-Propylthioisonicotinamide', 'Peteha', '2-Propyl-thioisonicotinamide', 'Tuberex', '4-Pyridinecarbothioamide, 2-propyl-', 'Protionamidum', 'Protionizina', 'Tebeform', '2-Propylisonicotinylthioamide', 'TH-1321', '2-Propyl-4-pyridinecarbothioamide', 'RP 9778', '2-Propyl-4-thiocarbamoylpyridine', 'Isonicotinamide, 2-propylthio-', '9778 R.P.', '1321 TH', 'RP-9778', 'Protionamide (INN)', 'Prothionamidum', 'NSC-758962', 'Protionamide (Prothionamide)', 'MLS000042521', 'Protionamida', 'DTXSID7045940', '76YOO33643', 'NCGC00095164-01', 'SMR000047660', 'Protionamide 100 microg/mL in Acetonitrile', 'PROTIONAMIDE [INN]', 'Protionamidum [INN-Latin]', 'Protionamida [INN-Spanish]', 'DTXCID5025940', 'Trevintix (TN)', 'CAS-14222-60-7', 'TH 1321', 'SR-05000001518', 'EINECS 238-093-7', 'BRN 0118164', 'Protion', 'Protionamide [INN:BAN:DCF]', 'UNII-76YOO33643', 'Prothionamide (JP17)', 'Opera_ID_999', 'Spectrum2_000019', 'Spectrum3_001964', 'PROTIONAMIDE [MI]', 'PROTHIONAMIDE [JAN]', 'SCHEMBL74572', 'BSPBio_003564', 'PROTIONAMIDE [MART.]', '5-22-02-00376 (Beilstein Handbook Reference)', 'MLS001201789', 'MLS006011877', 'PROTIONAMIDE [WHO-DD]', 'PROTIONAMIDE [WHO-IP]', 'SPECTRUM1505316', 'SPBio_000057', 'CHEMBL1378024', 'SCHEMBL23928819', 'CHEBI:32066', 'KBio3_002911', 'Prothionamide, >=99% (HPLC)', '2-Propyl-4-thiocarbamoyl pyridine', '3-Propylpyridine-4-thiocarboxamide', 'HMS1922D06', 'HMS2090J11', 'HMS2235M12', 'HMS3372K04', 'HMS3655O18', 'HMS3715G13', 'KUC109576N', 'Pharmakon1600-01505316', 'BCP13522', 'HY-B0306', 'KSC-27-052D', 'Tox21_111463', 'BDBM50499814', 'CCG-40049', 'MFCD00464119', 'NSC758962', 'PROTIONAMIDUM [WHO-IP LATIN]', 's1881', 'AKOS005172678', 'Tox21_111463_1', '1321-TH', 'AC-4518', 'DB12667', 'KS-1282', 'NSC 758962', 'NCGC00095164-02', 'NCGC00095164-03', 'NCGC00095164-04', 'NCGC00095164-05', 'SBI-0207058.P001', 'FT-0630412', 'NS00006627', 'P2302', 'SW199462-2', 'D01195', 'D88012', 'AB00393463-12', 'AB01093435-02', 'AB01093435_03', 'AB01093435_04', 'EN300-7367713', 'A807874', 'Q866657', 'Q-201638', 'SR-05000001518-1', 'SR-05000001518-2', 'SR-05000001518-3', 'BRD-K75360161-001-09-9', 'ALBB-010476', 'BBL010291', 'STK366469', 'STL454225', '2-propylpyridine-4-carbimidothioic acid', 'DB-042615', 'Protionamide', 'Prothionamide', '14222-60-7']	180.072119	1.55888	both	mcebio	pluskal_mce_1D1_C22_id
CWHUFRVAEUJCEF-UHFFFAOYSA-N	CWHUFRVAEUJCEF	Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1	Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1	Buparlisib	['Buparlisib', '944396-07-0', 'BKM120', 'NVP-BKM120', '5-(2,6-dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine', 'BKM-120', 'NVP-BKM-120', '1202777-78-3', 'BKM 120', 'Buparlisib (BKM120)', 'NVP-BKM 120', 'BKM120 (NVP-BKM120, Buparlisib)', '5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine', 'BKM-120NX', 'BKM120-NX', '5-[2,6-Di(Morpholin-4-Yl)pyrimidin-4-Yl]-4-(Trifluoromethyl)pyridin-2-Amine', '0ZM2Z182GD', 'CHEMBL2017974', 'CHEBI:71954', '944396-07-0 (free base)', '5-[2,6-Di(4-morpholinyl)-4-pyrimidinyl]-4-(trifluoromethyl)-2-pyridinamine.', 'Buparlisib [INN]', 'Buparlisib [USAN:INN]', 'UNII-0ZM2Z182GD', 'BKM 120NX', '5-[2,6-Di(4-morpholinyl)-4-pyrimidinyl]-4-(trifluoromethyl)-2-pyridinamine', 'C18H21F3N6O2', 'SD5', 'Buparlisib; BKM120', '3sd5', 'Buparlisib (USAN/INN)', 'BUPARLISIB [USAN]', 'BUPARLISIB [WHO-DD]', 'MLS006010984', 'SCHEMBL146956', 'GTPL7878', 'BKM120,NVP-BKM120', 'BKM-120 (PI3K)', 'DTXSID50241486', 'EX-A189', 'HMS3295I15', 'HMS3655D16', 'BKM120 (NVP-BKM120)', 'BDBM50380363', 'MFCD18251596', 'NSC754353', 'NSC799370', 's2247', '2-Pyridinamine, 5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-', '2-Pyridinamine,5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-', '5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-2-Pyridinamine', 'AKOS016005372', 'AM85983', 'BCP9001011', 'CCG-264954', 'CS-0089', 'DB11666', 'NSC-754353', 'NSC-799370', 'SB16577', 'NCGC00262604-01', 'NCGC00262604-08', 'AC-32077', 'AC-35575', 'AS-40568', 'HY-70063', 'SMR004702786', 'FT-0755923', 'NS00072516', 'SW218149-2', 'A25436', 'D10584', 'A892274', 'J-516601', 'BRD-K42191735-001-01-2', 'Q25100534', '4-(trifluoromethyl)-5-(2,6-dimorpholinopyrimidin-4-yl)pyridin-2-amine', '5-(2,6-Di-4-morpholinyl-4-pyrimidinyl)-4-trifluoromethylpyridin-2-amine', '5-(2,6-di-morpholin-4-yl-pyrimidin-4-yl)-4-trifluoromethyl-pyridin-2-ylamine', 'BKM120 - NVP-BKM120', 'DB-079882', 'BKM120; NVP-BKM120', 'Buparlisib', 'Buparlisib', '944396-07-0']	410.167809	0.2362400000000002	positive	mcebio	pluskal_mce_1D1_C22_id
HNFMVVHMKGFCMB-UHFFFAOYSA-N	HNFMVVHMKGFCMB	Nc1c(-c2nc3c(nc(-c4ccccc4)cc3)n2-c2ccc(C3(N)CCC3)cc2)cccn1	Nc1c(-c2nc3c(nc(-c4ccccc4)cc3)n2-c2ccc(C3(N)CCC3)cc2)cccn1	miransertib	['miransertib', '1313881-70-7', 'ARQ-092', 'AKT inhibitor 2', 'ARQ 092 Free Base', 'ARQ092', 'ARQ 092', 'Miransertib [INN]', 'Miransertib [USAN]', 'Miransertib [WHO-DD]', 'T1DQI1B52Y', '3-(3-(4-(1-aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine', '3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine', '3-[3-[4-(1-Azanylcyclobutyl)phenyl]-5-Phenyl-Imidazo[4,5-B]pyridin-2-Yl]pyridin-2-Amine', '3-(3-(4-(1-Aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo(4,5-b)pyridin-2-yl)-2-pyridinamine', '3-(3-(4-(1-aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo(4,5-b)pyridin-2-yl)pyridin-2-amine', '3-{3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl}pyridin-2-amine', '2-Pyridinamine, 3-(3-(4-(1-aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo(4,5-b)pyridin-2-yl)-', '3-{3-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3H-imidazo[4,5-b]pyridin-2-yl}pyridin-2-amine', 'Miransertib (USAN/INN)', 'Miransertib (ARQ-092)', 'UNII-T1DQI1B52Y', 'ARQ092 FREE BASE', 'GTPL9429', 'SCHEMBL2187875', 'ARQ 092 [WHO-DD]', 'CHEMBL4297188', 'HNFMVVHMKGFCMB-UHFFFAOYSA-N', 'Miransertib [USAN:INN:WHO-DD]', 'BCP19821', 'EX-A1268', 'BDBM50593633', 'NSC791328', 'WHO 10490', 'AKOS030526404', 'CS-5377', 'DB14982', 'NSC-791328', 'SB19688', 'compound 21a [PMID: 27305487]', 'AC-35486', 'HY-19719', 'MS-27717', 'DB-105304', 'S6811', 'D11409', 'F85345', 'EN300-1692181', 'A922251', 'Q27456535', '3-(3-(4-(1-AMINOCYCLOBUTYL)PHENYL)-5-PHENYL-3HIMIDAZO(4,5-B)PYRIDIN-2-YL)PYRIDIN-2-AMINE', '6S1', 'J3.532.768A', 'miransertib', 'Miransertib', '1313881-70-7']	432.206245	3.255810000000002	positive	mcebio	pluskal_mce_1D1_C22_id
JTARFZSNUAGHRB-UHFFFAOYSA-N	JTARFZSNUAGHRB	Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1	Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1	288150-92-5	"['288150-92-5', 'SB-408124', 'SB408124', ""N-(6,8-DIFLUORO-2-METHYL-4-QUINOLINYL)-N'-[4-(DIMETHYLAMINO)PHENYL]UREA"", 'SB 408124', '1-(6,8-difluoro-2-methylquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea', '1-(6,8-difluoro-2-methylquinolin-4-yl)-3-(4-(dimethylamino)phenyl)urea', 'CHEMBL1334465', '288150-92-5 (free base)', ""Urea, N-(6,8-difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]-"", 'MFCD06411575', '1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea', 'C19H18F2N4O', 'NCGC00025330-01', '1-(6,8-difluoro-2-methylquinolin-4-yl)-3-(4-dimethylaminophenyl)urea', 'MLS006011236', 'GTPL1704', 'SCHEMBL1586538', 'CHEBI:92941', 'DTXSID20402022', 'EX-A329', 'BCPP000072', 'C3YT74C744', 'HMS3268O20', 'HMS3412P06', 'HMS3655A03', 'HMS3676P06', 'HMS3748K15', 'HMS3884O19', 'BCP02343', 'BDBM50423648', 's1545', '3-(6,8-difluoro-2-methylquinolin-4-yl)-1-[4-(dimethylamino)phenyl]urea', 'AKOS024456881', 'CCG-268112', 'CS-0350', 'SB19534', 'NCGC00025330-02', 'AC-31977', 'AS-73125', 'HY-70068', 'SMR004702996', 'SW219651-1', 'SB-408124, >=98% (HPLC), solid', 'A876610', 'SR-01000597520', 'J-017278', 'Q7388912', 'SR-01000597520-1', 'BRD-K53913732-001-01-8', '1-(6,8-difluoro-2-methyl-4-quinolyl)-3-(4-dimethylaminophenyl)urea', '1-(6,8-difluoro-2-methyl-quinolin-4-yl)-3-(4-dimethylamino-phenyl)-urea', 'N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N-(4-(dimethylamino)phenyl)urea', 'Urea, N-(6,8-difluoro-2-methyl-4-quinolinyl)-N-(4-(dimethylamino)phenyl)-', 'NVN', 'FT-0709881', '288150-92-5', 'SB-408124', '288150-92-5']"	356.144868	2.906460000000001	both	mcebio	pluskal_mce_1D1_C23_id
QTBWCSQGBMPECM-UHFFFAOYSA-N	QTBWCSQGBMPECM	CCn1cc(-c2c3cc(-c4cccc(CN(C)C)c4)[nH]c3ncc2)c(-c2ccc(NC(=O)N(C)C)cc2)n1	CCn1cc(-c2c3cc(-c4cccc(CN(C)C)c4)[nH]c3ncc2)c(-c2ccc(NC(=O)N(C)C)cc2)n1	GSK1070916	"['GSK1070916', '942918-07-2', 'GSK-1070916', 'GSK-1070916A', 'GSK 1070916', '3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl)phenyl)-1,1-dimethylurea', '8VLB51V7HO', ""N'-[4-[4-[2-[3-[(Dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethyl-1H-pyrazol-3-yl]phenyl]-N,N-dimethylurea"", 'CHEMBL1090479', 'GSK 1070916A', '3-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-dimethylurea', '3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl)phenyl)-1,1-dimethylurea.', 'UNII-8VLB51V7HO', '3-(4-(4-(2-(3-((DIMETHYLAMINO)METHYL)PHENYL)-1H-PYRROLO(2,3-B)PYRIDIN-4-YL)-1-ETHYL-1H-PYRAZOL-3-YL)PHENYL)-1,1-DIMETHYLUREA', ""N'-{4-[4-(2-{3-[(dimethylamino)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl]phenyl}-N,N-dimethylurea"", 'compound 17k [PMID 20420387]', 'GTPL8358', 'SCHEMBL4305006', 'CHEBI:91362', 'DTXSID70241403', 'EX-A021', 'NMI-900', 'QTBWCSQGBMPECM-UHFFFAOYSA-N', 'HMS3265K13', 'HMS3265K14', 'HMS3265L13', 'HMS3265L14', 'HMS3750K05', 'BCP02610', 'BDBM50315769', 'MFCD22420815', 'NSC777445', 'NSC800108', 's2740', 'AKOS005145558', 'BCP9000733', 'CCG-269759', 'CS-0008', 'NSC-777445', 'NSC-800108', 'SB14574', 'NCGC00346648-01', 'NCGC00346648-07', 'NCGC00346648-10', 'AC-32837', 'AS-17024', 'HY-70044', 'FT-0703862', 'F17366', 'J-523344', 'BRD-K36740062-001-01-7', 'Q27077863', '4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine', ""N'-{4-[4-(2-{3-[(dimethylamino)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-4-yl) 1-ethyl-1H-pyrazol-3-yl]phenyl}-N,N-dimethylurea"", ""UREA, N'-(4-(4-(2-(3-((DIMETHYLAMINO)METHYL)PHENYL)-1H-PYRROLO(2,3-B)PYRIDIN-4-YL)-1-ETHYL-1H-PYRAZOL-3-YL)PHENYL)-N,N-DIMETHYL-"", 'ACT06827', 'DB-079843', ""N''-[4-[4-[2-[3-[(Dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethyl-1H-pyrazol-3-y"", 'GSK1070916', 'GSK-1070916', '942918-07-2']"	507.274659	3.931600000000002	missing	mcebio	pluskal_mce_1D1_C23_id
BEZZFPOZAYTVHN-UHFFFAOYSA-N	BEZZFPOZAYTVHN	COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1	COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1	Oxfendazole	['Oxfendazole', '53716-50-0', 'Fenbendazole sulfoxide', 'Synanthic', 'Systamex', 'OFDZ', 'Repidose', 'Systemax', 'Oxfendazolum', 'Oxfendazol', 'fenbendazole S-oxide', 'Synanthic (Veterinary)', 'RS-8858', '5-Phenylsulfinyl-2-carbomethoxyaminobenzimidazole', 'HOE 8105', 'Methyl 5-(phenylsulfinyl)-2-benzimidazolecarbamate', 'FBZ-SO', 'RS 8858', 'methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate', '5-(Phenylsulfinyl)-2-benzimidazolecarbamic acid methyl ester', 'Oxfendazol [INN-Spanish]', 'Oxfendazolum [INN-Latin]', 'UNII-OMP2H17F9E', 'EINECS 258-714-5', '(5-(Phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester', 'OMP2H17F9E', 'NSC-758943', 'BRN 0761290', 'CCRIS 9430', 'methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate', 'DTXSID9044112', 'CHEBI:35812', 'Methyl (5-phenylsulfinyl)-1H-benzimidazol-2-yl carbamate', 'Oxfendazole (USP/INN)', 'methyl 5(6)-phenylsulfinyl-2-benzimidazolecarbamate', 'CHEMBL42442', 'DTXCID7024112', 'methyl (6-(phenylsulfinyl)-1H-benzo[d]imidazol-2-yl)carbamate', '2-Benzimidazolecarbamic acid, 5-(phenylsulfinyl)-, methyl ester', 'Carbamic acid, [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester', 'Carbamic acid, 5-(phenylsulfinyl)-1H-benzimidazol-2-yl-, methyl ester', 'Oxfendazole [USAN:USP:INN:BAN]', 'CARBAMIC ACID, (5-(PHENYLSULFINYL)-1H-BENZIMIDAZOL-2-YL)-, METHYL ESTER', 'MFCD00801063', 'NSC 758943', 'NCGC00095157-04', 'Oxfendazole-D3(Fenbendazole sulfoxide-D3)', '[5-(Phenylsulfinyl)-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'Oxfendazol (INN-Spanish)', 'Oxfendazolum (INN-Latin)', 'OXFENDAZOLE (MART.)', 'OXFENDAZOLE [MART.]', 'OXFENDAZOLE (USP-RS)', 'OXFENDAZOLE [USP-RS]', 'Methyl [5-(Phenylsulfinyl)benzimidazol-2-yl]carbamate', 'methyl N-[5-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate', 'OXFENDAZOLE (USP MONOGRAPH)', 'OXFENDAZOLE [USP MONOGRAPH]', '[5-(Phenylsulfinyl)benzimidazol-2-yl]carbamic Acid Methyl Ester', 'Oxfendazole (USAN:USP:INN:BAN)', 'CAS-53716-50-0', 'Oxfendazole [USAN:BAN:INN]', 'Methyl 5-(phenylsulfinyl)-benzimidazol-2-carbamate', 'Fenbendazole Sulphoxide; Oxfendazole; Fenbendazole Sulfoxide', 'methyl (5-(phenylsulfinyl)-1H-benzimidazol-2-yl)carbamate', 'Benzelmin', 'Nanthic', 'N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'Synanthic (TN)', 'Benzelmin Top Dress.', 'Fenbendazole sulphoxide', 'OXFENDAZOLE [MI]', 'Spectrum2_001704', 'Spectrum3_001972', 'Synanthic Bovine Dewormer', 'OXFENDAZOLE [INN]', 'OXFENDAZOLE [USAN]', 'Oprea1_563224', 'SCHEMBL44121', 'BSPBio_003572', 'MLS004712073', 'Synanthic [veterinary] (TN)', 'SPECTRUM1505296', 'SPBio_001688', 'Benzelmin Powder For Suspension', 'SCHEMBL9818561', 'OXFENDAZOLE [GREEN BOOK]', 'KBio3_002947', 'BEZZFPOZAYTVHN-UHFFFAOYSA-N', 'HMS1922B08', 'HMS2090F19', 'HMS2093O16', 'HMS3655M14', 'HMS3715E09', 'Pharmakon1600-01505296', 'BCP09602', 'HY-B0291', 'Oxfendazole (Fenbendazole Sulfoxide)', 'Tox21_113444', 'Tox21_302383', 'BDBM50300124', 'CCG-39503', 'NSC758943', 's1830', 'Fenbendazole Sulphoxide (Oxfendazole)', 'AKOS005448898', 'AKOS015918230', 'Tox21_113444_1', 'AC-8715', 'CCG-220984', 'DB11446', 'KS-5036', 'NCGC00095157-01', 'NCGC00095157-02', 'NCGC00095157-03', 'NCGC00095157-05', 'NCGC00095157-06', 'NCGC00255714-01', 'SMR001550468', 'SY052761', 'Synanthic Bovine Dewormer Paste, 18.5%', 'Oxfendazole 100 microg/mL in Acetonitrile', 'SBI-0206760.P001', 'FT-0630662', 'NS00010597', 'O0391', 'SW199450-2', 'C21882', 'D05291', 'T72586', 'AB01275512-01', 'AB01275512_02', 'AB01275512_03', 'Oxfendazole, VETRANAL(TM), analytical standard', 'A829749', 'A905222', 'SR-01000872713', 'Q-201525', 'Q7115199', 'SR-01000872713-1', 'Benzelmin Equine Anthelmic Paste, Synanthic Oral Paste', 'BRD-A33447119-001-02-5', 'BRD-A33447119-001-03-3', 'BRD-A33447119-001-05-8', 'Methyl [6-(Phenylsulfinyl)-2-benzimidazolyl]carbamate', 'Oxfendazole, European Pharmacopoeia (EP) Reference Standard', 'Benzelmin Equine Anthelmintic Suspension, Synanthic Suspension', 'methyl 5-(phenylsulfinyl)-1H-benzo[d]imidazol-2-ylcarbamate', 'METHYL 6-(PHENYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE', 'methyl 6-(phenylsulfinyl)-1H-benzo[d]imidazol-2-ylcarbamate', 'methyl N-[6-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate', 'Methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate, 9CI', 'methyl N-[5-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'Oxfendazole, United States Pharmacopeia (USP) Reference Standard', 'Carbamic acid, N-[5-(phenylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester', 'Carbamic acid, N-[6-(phenylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester', 'Synanthic Bovine Dewormer Suspension 22.5%, Synanthic Bovine Dewormer Suspension 9.06%', '1228182-54-4', 'STK378905', 'DB-052387', 'Oxfendazole', 'Oxfendazole', '53716-50-0']	315.067762	1.88285	both	mcebio	pluskal_mce_1D1_C23_id
FLDBNMYJUMAXDQ-UHFFFAOYSA-N	FLDBNMYJUMAXDQ	Cc1ccc(S(=O)(=O)Nc2ccccc2C=Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2C=Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1	MP-A08	['MP-A08', '219832-49-2', '4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]iminomethyl]phenyl]benzenesulfonamide', 'CHEMBL3764617', '4-Methyl-N-(2-((2-((4-methylphenyl)sulfonamido)benzylidene)amino)phenyl)benzenesulfonamide', 'MP A08', 'NSC122314', 'MPA08', 'SCHEMBL17443540', 'SCHEMBL22126683', 'GTPL10219', 'CHEBI:167665', 'BDBM50139649', 'AKOS026669542', 'AKOS040742167', 'CS-5681', 'NSC-122314', '4-Methyl-N-[2-[[[2-[[(4-methylphenyl)sulfonyl]amino]phenyl]imino]methyl]phenyl]benzenesulfonamide', 'HY-19794', 'MS-29639', 'F81751', 'A911607', '4-methyl-n-(2-((2-(4-methylphenylsulfonamido)benzylidene)amino)phenyl)benzenesulfonamide', '4-methyl-N-[2-({[2-(4-methylbenzenesulfonamido)phenyl]imino}methyl)phenyl]benzenesulfonamide', '4-methyl-N-{2-[(2-{[(4-methylphenyl)sulfonyl]amino}benzylidene)amino]phenyl}benzenesulfonamide', 'NSC 122314', 'N-[2-[[2-(Tosylamino)benzylidene]amino]phenyl]-4-methylbenzenesulfonamide', 'MP-A08', 'MP-A08', '219832-49-2']	519.128648	4.133660000000003	missing	mcebio	pluskal_mce_1D1_C23_id
CGQFCIHUUCMACC-UHFFFAOYSA-N	CGQFCIHUUCMACC	O=C(O)c1c[nH]c(=O)cn1	O=C(O)c1c[nH]c(=O)cn1	5-hydroxypyrazine-2-carboxylic acid	['5-hydroxypyrazine-2-carboxylic acid', '34604-60-9', '5-Hydroxy-2-pyrazinecarboxylic acid', '5-Hydroxypyrazinoic acid', '5-oxo-4,5-dihydropyrazine-2-carboxylic acid', '5-Hydroxy-pyrazine-2-carboxylic acid', '6-oxo-1H-pyrazine-3-carboxylic acid', 'Pyrazinecarboxylic acid, 4,5-dihydro-5-oxo-', 'MFCD00190599', 'M2V0DP3ENP', '5-Hydropyrazine-2-carboxylicacid', 'UNII-M2V0DP3ENP', '2-carboxy-5-hydroxy-pyrazine', 'SCHEMBL241781', 'CHEMBL5171056', 'DTXSID40188179', 'CGQFCIHUUCMACC-UHFFFAOYSA-N', '2-hydroxy-5-pyrazinecarboxylic acid', '5-hydroxypyrazine-3-carboxylic acid', 'BCP23303', 'AKOS000121905', 'AKOS005171548', 'AC-8941', 'AM62707', 'CS-0876', 'DS-0397', 'PB32161', '4,5-Dihydro-pyrazine-2-carboxylic acid', 'HY-76210', 'PD012196', 'SY008215', 'TS-00040', '5-oxo-4,5-dihydropyrazine-2-carboxylicacid', 'A6084', 'BB 0260258', 'FT-0600247', '4,5-dihydro-5-oxo-2-Pyrazinecarboxylic acid', 'EN300-29829', '5-oxo-4,5-dihydro-pyrazine-2-carboxylic acid', '2-Pyrazinecarboxylic acid, 4,5-dihydro-5-oxo-', 'Q-103325', '5-Hydroxy-2-pyrazinecarboxylic acid, >=96.0% (T)', 'Q63392308', 'F8881-7682', 'ACT01744', 'ALBB-005446', 'STK503412', '5-hydroxypyrazine-2-carboxylic acid', '5-Hydroxypyrazine-2-Carboxylic Acid', '34604-60-9']	140.022192	0.3132799999999998	negative	mcebio	pluskal_mce_1D1_C23_id
IVQVBMWPWPTSNO-UHFFFAOYSA-N	IVQVBMWPWPTSNO	CN1CCN(C(=O)c2ccc(-c3cc4c(cc3)c(C=O)c(O)cc4)s2)CC1	CN1CCN(C(=O)c2ccc(-c3cc4c(cc3)c(C=O)c(O)cc4)s2)CC1	1093119-54-0	['1093119-54-0', 'MKC3946', 'MKC-3946', '2-hydroxy-6-(5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl)-1-naphthaldehyde', '2-hydroxy-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde', 'US8614253, 33-3', 'CHEMBL3665060', 'SCHEMBL12767181', 'BDBM111376', 'HMS3874H03', 'BCP20799', 'EX-A3100', 'MKC3946?', 's8286', 'ZB1579', 'AKOS037648509', 'CCG-268408', 'CS-6002', 'AC-36330', 'BS-14302', 'HY-19710', 'C71331', 'US8614253, 32-12', '2-hydroxy-6-[5-(4-methyl-piperazine-1-carbonyl)-thiophen-2-yl]-naphthalene-1-carbaldehyde', '1093119-54-0', 'MKC3946', '1093119-54-0']	380.119463	2.09373	missing	mcebio	pluskal_mce_1D1_C23_id
KYHVWHYLKOHLKA-FQEVSTJZSA-N	KYHVWHYLKOHLKA	O=C(O)C(Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2	O=C(O)[C@H](Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2	Zaurategrast	['Zaurategrast', '455264-31-0', 'Zaurategrast [INN]', '(S)-3-(4-((2,7-Naphthyridin-1-yl)amino)phenyl)-2-((2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino)propanoic acid', 'CT-7758', '(2S)-2-((2-Bromo-3-oxospiro(3.5)non-1-en-1-yl)amino)-3-(4-((2,7-naphthyridin-1-yl)amino)phenyl)propanoic acid', '06A0IC74I3', 'CT7758', '(2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid', 'UNII-06A0IC74I3', '(S)-3-(4-((2,7-NAPHTHYRIDIN-1-YL)AMINO)PHENYL)-2-((2-BROMO-3-OXOSPIRO(3.5)NON-1-EN-1-YL)AMINO)PROPANOIC ACID', 'ZAURATEGRAST [WHO-DD]', 'SCHEMBL2976322', 'CHEMBL4303708', 'GTPL11488', 'DTXSID90196547', 'N-(2-BROMO-3-OXOSPIRO(3.5)NON-1-EN-1-YL)-4-(2,7-NAPHTHYRIDIN-1-YLAMINO)-L-PHENYLALANINE', 'AKOS016005046', 'CS-0322', 'NCGC00378753-01', 'HY-70073', 'MS-29665', 'F83665', 'Q166806', 'L-PHENYLALANINE, N-(2-BROMO-3-OXOSPIRO(3.5)NON-1-EN-1-YL)-4-(2,7-NAPHTHYRIDIN-1-YLAMINO)-', 'Zaurategrast', 'Zaurategrast', '455264-31-0']	520.111003	3.854050000000002	both	mcebio	pluskal_mce_1D1_C23_id
TWJZFXHSPBBPNI-UHFFFAOYSA-N	TWJZFXHSPBBPNI	CNc1ncc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1	CNc1ncc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1	1235449-52-1	"['1235449-52-1', 'BEBT-908', 'CUDC-908', 'DQ7TD3X4ZJ', 'N-hydroxy-2-[methyl-[[2-[6-(methylamino)pyridin-3-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide', 'PI3k|A inhibitor 1', '5-Pyrimidinecarboxamide, N-hydroxy-2-(methyl((2-(6-(methylamino)-3-pyridinyl)-4-(4-morpholinyl)thieno(3,2-d)pyrimidin-6-yl)methyl)amino)-', 'N-Hydroxy-2-(methyl((2-(6-(methylamino)-3-pyridinyl)-4-(4-morpholinyl)thieno(3,2-d)pyrimidin-6-yl)methyl)amino)-5-pyrimidinecarboxamide', 'PI3Kalpha inhibitor 1', 'PI3K-alpha inhibitor 1', 'UNII-DQ7TD3X4ZJ', 'BEBT908 FREE BASE', 'BEBT-908 FREE BASE', 'CUDC 908', 'SCHEMBL1284514', 'BEBT-908CUDC-908', 'BEBT-908CUDC-908?', 'BCP17145', 'EX-A1176', 'AKOS030526343', 'CS-5445', 'AC-36829', 'HY-19763', 'MS-29429', 'F85359', 'A906906', 'N-hydroxy-2-[methyl({2-[6-(methylamino)pyridin-3-yl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl}methyl)amino]pyrimidine-5-carboxamide', ""PI3KAfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark? inhibitor 1"", 'PI3Ka inhibitor 1', 'PI3Kα inhibitor 1', '1235449-52-1', 'BEBT-908', '1235449-52-1']"	507.180107	0.117310000000002	both	mcebio	pluskal_mce_1D1_C23_id
HWMQHECFXSVZGN-KMKOMSMNSA-N	HWMQHECFXSVZGN	O=C(O)C(S)=Cc1c[nH]c2c1cc(F)cc2	O=C(O)/C(S)=C/c1c[nH]c2c1cc(F)cc2	pd 151746	['pd 151746', '179461-52-0', 'PD-151746', '3-(5-Fluoro-3-indolyl)-2-mercapto-(Z)-2-propenoic Acid', 'PD151746', '181765-30-0', '3-(5-Fluoro-3-indolyl)-2-mercapto-2-propenoic Acid', '(Z)-3-(5-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid', 'SCHEMBL2322924', 'SCHEMBL2322928', 'CHEMBL3221936', '(Z)-3-(5-Fluoro-1H-indol-3-yl)-2-mercaptoacrylic acid', 'EX-A2124', 's7424', 'AKOS030526667', 'CCG-266852', 'NCGC00346833-03', 'AC-33154', 'AS-77301', 'SW219648-1', 'PD 151746, >=98% (HPLC)', 'A899453', '3-(5-Fluoro-1H-indol-3-yl)-2-mercaptoacrylic acid', '3-(5-fluoro-1H-indol-3-yl)-2-mercapto-2-propenoic acid', '3-(5-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid', '(2Z)-3-(5-FLUORO-1H-INDOL-3-YL)-2-SULFANYLPROP-2-ENOIC ACID', 'A14245', 'pd 151746', 'PD 151746', '179461-52-0']	237.025978	2.17917	missing	mcebio	pluskal_mce_1D1_C23_id
AUOSKLDNVNGKRR-UHFFFAOYSA-N	AUOSKLDNVNGKRR	COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC	COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC	SGC-GAK-1	['SGC-GAK-1', '2226517-76-4', 'SGC GAK 1', '6-Bromo-N-(3,4,5-trimethoxyphenyl)-4-quinolinamine', '6-Bromo-N-(3,4,5-trimethoxyphenyl)quinolin-4-amine', 'CHEMBL4443342', 'BCP30478', 'EX-A2977', 'BDBM50524284', 'CA93.0', 'NSC800718', 'AKOS037515645', 'NSC-800718', 'BS-16645', 'HY-122186', 'CS-0082494', 'S6710', 'D81105', 'SGCGAK1;SGC GAK 1; SGCGAK-1; SGC-GAK1', 'SGC-GAK-1', 'SGC-GAK-1', '2226517-76-4']	388.042255	2.18983	both	mcebio	pluskal_mce_1D1_C23_id
GDGUOCFTHNGPBK-UHFFFAOYSA-N	GDGUOCFTHNGPBK	O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1	O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1	325457-89-4	['325457-89-4', 'N-(6-chloropyridin-3-yl)-3,4-difluorobenzamide', 'ICA-27243', 'Benzamide, N-(6-chloro-3-pyridinyl)-3,4-difluoro-', 'CHEMBL402146', 'VU7278D853', 'ICA27243', 'ICA 27243', 'UNII-VU7278D853', 'C12H7ClF2N2O', 'SCHEMBL367538', 'GTPL7667', 'ZTZ233', 'BCP32732', 'BDBM50420049', 'MFCD17166959', 'AKOS016340338', 'GG-0057', 'ICA-027243', 'ICA 27243; ICA27243', 'HY-122114', 'CS-0081878', 'VU0409857-1', 'VU0409857-2', 'W10725', 'A1-06007', 'Q27078022', 'I-130', 'N-(6-Chloro-pyridin-3-yl)-3,4-difluoro-benzamide.', '325457-89-4', 'ICA-27243', '325457-89-4']	268.021497	2.8301800000000013	both	mcebio	pluskal_mce_1D1_C24_id
JMIFGARJSWXZSH-UHFFFAOYSA-N	JMIFGARJSWXZSH	CC(C)Oc1ccc(-c2cn3ncc(-c4ccnc5ccccc45)c3nc2)cc1	CC(C)Oc1ccc(-c2cn3ncc(-c4ccnc5ccccc45)c3nc2)cc1	DMH-1	['DMH-1', '1206711-16-1', 'DMH1', 'DMH 1', '4-[6-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', '4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-quinoline', '4-(6-(4-isopropoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline', 'CHEBI:86289', 'quinoline, 4-[6-[4-(1-methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-', '4-[6-(4-Isopropoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', '4-(6-{4-[(propan-2-yl)oxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)quinoline', 'BMP Inhibitor II', 'BVR5X3H6XM', 'CHEMBL2385597', 'SCHEMBL14671947', 'BDBM36354', 'DTXSID60679195', 'HMS3653K11', 'BCP09856', 'EX-A2049', 'HB3110', 'MFCD18384963', 's7146', 'DMH1, >=98% (HPLC)', 'AKOS024457987', 'CCG-268407', 'CS-3210', 'SB19483', 'NCGC00371039-08', 'AC-31412', 'AS-16458', 'BD162772', 'DA-34786', 'HY-12273', 'D5737', 'SW220065-1', 'C71710', 'J-004378', 'Q27159056', '4-(6-(4-isopropoxyphenyl)pyrazolo[1,5-a]pyrimidin- 3-yl)quinoline', '4-[6-[4-(1-Methylethoxy)phenyl]pyra zolo[1,5-a]pyrimidin-3-yl]-quinoline', '4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', 'FT-0755960', 'DMH-1', 'DMH-1', '1206711-16-1']	380.163711	3.533620000000002	positive	mcebio	pluskal_mce_1D1_C24_id
BBGOSBDSLYHMRA-UHFFFAOYSA-N	BBGOSBDSLYHMRA	Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1	Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1	Denifanstat	['Denifanstat', 'TVB-2640', '1399177-37-7', 'Denifanstat [INN]', 'Denifanstat [USAN]', '4GF95B2LZA', 'ASC-40', 'TVB 2640 [WHO-DD]', '4-(1-(4-Cyclobutyl-2-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)benzoyl)piperidin-4-yl)benzonitrile', '4-(1-(4-Cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3- yl)benzoyl)piperidin-4-yl)benzonitrile', '4-(1-(4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzoyl)piperidin-4-yl)benzonitrile', '4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile', 'US8871790, 480', 'FASN-IN-2', '4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile', 'Benzonitrile, 4-(1-(4-cyclobutyl-2-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)benzoyl)-4-piperidinyl)-', 'Benzonitrile, 4-[1-[4-cyclobutyl-2-methyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)benzoyl]-4-piperidinyl]-', 'X5O', 'Denifanstat [USAN:INN]', 'UNII-4GF95B2LZA', 'Tvb 2640', 'CHEMBL3661754', 'SCHEMBL12488853', 'SCHEMBL24863904', 'BBGOSBDSLYHMRA-UHFFFAOYSA-N', 'BDBM137084', 'BCP30428', 'EX-A3643', 's9714', 'WHO 11784', 'AKOS040741721', 'AC-35714', 'MS-27898', 'DB-195179', 'HY-112829', 'CS-0066310', 'TVB2640; TVB 2640;FASN-IN-2', 'G16880', 'A937502', 'US8871790, 152', '4-[1-[4-Cyclobutyl-2-methyl-5-(3-methyl-1h-1,2,4-triazol-5-yl)benzoyl]-4-piperidinyl]benzonitrile', '4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile', 'Denifanstat', 'FASN-IN-2', '1399177-37-7']	439.237211	4.539240000000004	positive	mcebio	pluskal_mce_1D1_C24_id
MUJPIPJEIWERBK-UHFFFAOYSA-O	MUJPIPJEIWERBK	CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1O	CC1(C)CC(NC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1O	DTXSID401044300	['DTXSID401044300', '2,2,6,6-Tetramethyl-4-[[2-(triphenylphosphonio)acetyl]amino]-1-piperidinyloxy', '1261297-06-6', '1334850-99-5', '(2-(2,2,6,6-TETRAMETHYLPIPERIDIN-1-OXYL-4-YLAMINO)-2-OXOETHYL)TRIPHENYLPHOSPHONIUM CHLORIDE', '[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-oxoethyl]-triphenylphosphanium;chloride', 'Mito-TEMPO?', 'DTXSID601044299', 'MFCD26406410', 'SY345504', 'F81724', '2,2,6,6-tetramethyl-4-[2-(triphenylphosphaniumyl)acetamido]piperidin-1-yloxidanyl chloride', 'Mito-TEMPO', 'DTXSID401044300', 'Mito-TEMPO', '1334850-99-5']	475.250891	4.507500000000004	missing	mcebio	pluskal_mce_1D1_C24_id
MWNNIGRGNSXNEA-UHFFFAOYSA-N	MWNNIGRGNSXNEA	O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1	O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1	DK419	['DK419', '2102672-22-8', 'TCMDC-141587', '6-chloro-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide', 'CHEMBL588564', 'SCHEMBL19064507', 'SCHEMBL23512180', 'MWNNIGRGNSXNEA-UHFFFAOYSA-N', 'GLXC-26427', 'AKOS040741648', 'CID 44536362', 'MS-26998', 'HY-112799', 'CS-0065701', 'DK419', 'DK419', '2102672-22-8']	407.026009	4.5330400000000015	negative	mcebio	pluskal_mce_1D1_C24_id
WGKGADVPRVLHHZ-ZHRMCQFGSA-N	WGKGADVPRVLHHZ	O=S(=O)(NC1CCCC(N2c3ccccc3Oc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1	O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1	DT-061	['DT-061', '1809427-19-7', 'SMAP', 'N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide', 'N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide', '1809427-18-6', 'DT-061(SMAP)', 'CHEMBL4450419', 'SCHEMBL18382592', 'WGKGADVPRVLHHZ-ZHRMCQFGSA-N', 'EX-A5068', 's8774', 'AKOS040732252', 'AT33975', 'MS-29649', 'HY-112929', 'CS-0069645', 'L2J', 'DT-061', 'DT-061', '1809427-19-7']	520.127977	2.8330400000000013	both	mcebio	pluskal_mce_1D1_C24_id
CKUFOBCNTCLXJP-UHFFFAOYSA-N	CKUFOBCNTCLXJP	Cc1c(NS(C)(=O)=O)cc(Nc2ncnc(-c3cc(N4C(=O)c5ccccc5C4=O)ccc3)c2)cc1	Cc1c(NS(C)(=O)=O)cc(Nc2ncnc(-c3cc(N4C(=O)c5ccccc5C4=O)ccc3)c2)cc1	CDK9-IN-1	['CDK9-IN-1', 'CDK9 inhibitor', '1415559-43-1', 'N-[5-[[6-[3-(1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide', 'N-[5-({6-[3-(1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-4-yl}amino)-2-methylphenyl]methanesulfonamide', 'CHEMBL3392878', 'CHEBI:91444', 'DTXSID40735344', 'HMS3672C03', 'AKOS030526501', 'CS-0456', 'KIN001-270', 'NCGC00346946-01', 'NCGC00346946-02', 'HY-13231', 'MS-29278', 'F84189', 'A910887', 'Q27163290', 'N-(5-((6-(3-(1,3-dioxoisoindolin-2-yl)phenyl)pyrimidin-4-yl)amino)-2-methylphenyl)methanesulfonamide', 'N-[5-({6-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]pyrimidin-4-yl}amino)-2-methylphenyl]methanesulfonamide', 'N-[5-[[6-[3-(1,3-dioxo-2-isoindolyl)phenyl]-4-pyrimidinyl]amino]-2-methylphenyl]methanesulfonamide', 'CDK9-IN-1', 'CDK9-IN-1', '1415559-43-1']	499.131425	2.301130000000001	both	mcebio	pluskal_mce_1D1_C24_id
VBRJFXSFCYEZMQ-HNNXBMFYSA-N	VBRJFXSFCYEZMQ	NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O	N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O	Sdz 220-581	"['Sdz 220-581', '174575-17-8', 'Sdz-220-581', ""alpha-Amino-2'-chloro-5-(phosphonomethyl)(1,1'-biphenyl)-3-propanoic acid"", '(2S)-2-amino-3-[3-(2-chlorophenyl)-5-(phosphonomethyl)phenyl]propanoic acid', ""(s)-alpha-amino-2'-chloro-5-(phosphonomethyl)[1,1'-biphenyl]-3-propanoic acid"", 'C16H17ClNO5P', 'SDZ220-581', 'NCGC00025079-01', 'Tocris-1250', 'Biomol-NT_000193', 'BPBio1_001218', 'SCHEMBL2394195', 'CHEMBL1331280', 'DTXSID301146157', 'HMS3412C08', 'HMS3676C08', 'BCP06933', 'ZGA57517', 'SDZ220581', 'AKOS024456490', 'CS-1475', 'NCGC00025079-02', 'NCGC00025079-09', 'HY-13059', 'F84954', 'SR-01000597426', 'J-011011', 'SR-01000597426-1', ""(1,1'-Biphenyl)-3-propanoic acid, alpha-amino-2'-chloro-5-(phosphonomethyl)-, (S)-"", ""(alphaS)-alpha-Amino-2'-chloro-5-(phosphonomethyl)[1,1'-biphenyl]-3-propanoic acid"", ""(S)-?-Amino-2'-chloro-5-(phosphonomethyl)[1,1'-biphenyl]-3-propanoic acid"", ""[1,1'-Biphenyl]-3-propanoicacid,a-amino-2'-chloro-5-(phosphonomethyl)-,(as)-"", 'Sdz 220-581', 'SDZ 220-581', '174575-17-8']"	369.053287	2.1496599999999995	both	mcebio	pluskal_mce_1D1_C24_id
FRPJSHKMZHWJBE-UHFFFAOYSA-N	FRPJSHKMZHWJBE	O=C(Nc1ccncc1)c1c(Cl)ccc([N+](=O)[O-])c1	O=C(Nc1ccncc1)c1c(Cl)ccc([N+](=O)[O-])c1	313516-66-4	['313516-66-4', '2-CHLORO-5-NITRO-N-4-PYRIDINYLBENZAMIDE', 'T0070907', '2-chloro-5-nitro-N-(pyridin-4-yl)benzamide', '2-chloro-5-nitro-N-pyridin-4-ylbenzamide', 'T 0070907', 'T-0070907', 'Benzamide, 2-chloro-5-nitro-N-4-pyridinyl-', 'C12H8ClN3O3', '2-Chloro-5-nitro-N-(4-pyridyl)benzamide', 'MFCD00121849', '2-chloro-5-nitro-n-4-pyridinyl-benzamide', 'CHEMBL510698', 'SR-01000392700', 'DTXSID30380504', 'Oprea1_586106', 'GTPL3444', 'N2LK5944GW', 'SCHEMBL2128178', 'CHEBI:92553', 'HMS3262J21', 'HMS3268J16', 'HMS3413C22', 'HMS3648A13', 'HMS3651P21', 'HMS3677C22', 'BCP08553', 'EX-A1008', 'Tox21_500850', 'BDBM50266373', 's2871', 'AKOS000158663', 'CCG-222154', 'CS-0462', 'LP00850', 'SB19567', 'SDCCGSBI-0633763.P001', 's10640', 'NCGC00092363-01', 'NCGC00092363-12', 'NCGC00261535-01', 'AC-31437', 'AS-56000', 'HY-13202', 'SY022097', 'AM20051061', 'SW219184-1', 'EN300-7415023', 'A875938', 'T0070907, >=98% (HPLC)', '(pyridin-4-yl)-(2-chloro-5-nitrophenyl)carboxamide', 'J-508877', 'SR-01000392700-1', 'SR-01000392700-3', '2-CHLORANYL-5-NITRO-N-PYRIDIN-4-YL-BENZAMIDE', 'BRD-K31843556-001-01-7', 'Q27088905', 'Z57742888', 'FRPJSHKMZHWJBE-UHFFFAOYSA-N', 'FT-0664847', '2-Chloro-5-nitro-N-(4-pyridinyl)benzamide', '313516-66-4', 'T0070907', '313516-66-4']	277.025419	2.07957	both	mcebio	pluskal_mce_1D1_C24_id
SRLVNYDXMUGOFI-YWEYNIOJSA-N	SRLVNYDXMUGOFI	O=C1NC(=O)C(=Cc2cc3c(cc2)OC(F)(F)O3)S1	O=C1NC(=O)/C(=C/c2cc3c(cc2)OC(F)(F)O3)S1	AS-604850	['AS-604850', 'AS 604850', '648449-76-7', '(5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE', 'PI 3-Kg inhibitor II', '(5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione', '1287781-75-2', '(Z)-5-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)methylene)thiazolidine-2,4-dione', 'PI3Kgamma inhibitor', 'PI 3-Kgamma Inhibitor II', '(5Z)-5-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione', '2a4z', 'MLS006010996', 'GTPL6024', 'SCHEMBL1804516', 'CHEMBL1231533', 'CHEBI:94690', 'SRLVNYDXMUGOFI-YWEYNIOJSA-N', 'BCPP000389', 'BDBM618551', 'DTXSID501018069', 'HMS3229I21', 'HMS3261F11', 'HMS3650F11', 'Tox21_500505', 's2681', 'AKOS037515692', 'AKOS040745130', 'BCP9000322', 'CCG-206780', 'DB07503', 'LP00505', 'SDCCGSBI-0086700.P002', 'US11759530, Compound Table1.10', 'NCGC00186009-01', 'NCGC00186009-04', 'NCGC00261190-01', 'AS-56070', 'BYM', 'SMR001456260', 'AS604850?', 'NS00071986', 'SW219919-1', 'AS 604850, >=98% (HPLC), solid', 'SR-02000000900', 'SR-02000000900-2', 'BRD-K63915849-001-01-1', 'Q27088382', 'Z2235801951', '(5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylene]thiazolidine-2,4-dione', 'AS604850', 'AS-604850', 'AS-604850', '648449-76-7']	284.990735	1.35247	negative	mcebio	pluskal_mce_1D1_C24_id
DNZHPYAAJMOOPF-UHFFFAOYSA-N	DNZHPYAAJMOOPF	Fc1ccc(COc2cccc(-c3c(-c4ccncc4)cn[nH]3)c2)cc1	Fc1ccc(COc2cccc(-c3c(-c4ccncc4)cn[nH]3)c2)cc1	LolCDE-IN-1	['LolCDE-IN-1', '1639933-78-0', '4-(3-(3-((4-Fluorobenzyl)oxy)phenyl)-1H-pyrazol-4-yl)pyridine', '4-[5-[3-[(4-fluorophenyl)methoxy]phenyl]-1H-pyrazol-4-yl]pyridine', 'CHEMBL3355653', 'SCHEMBL25419956', 'MS-25300', 'HY-130839', 'CS-0114381', 'G17286', '4-(3-{3-[(4-fluorophenyl)methoxy]phenyl}-1H-pyrazol-4-yl)pyridine', 'J3.579.500F', '3-[3-(4-Fluorobenzyloxy)phenyl]-4-(4-pyridyl)-1H-pyrazole', 'LolCDE-IN-1', 'LolCDE-IN-1', '1639933-78-0']	345.12774	3.5796400000000013	both	mcebio	pluskal_mce_1D1_D1_id
BGVCEGVSQDOGSB-UHFFFAOYSA-N	BGVCEGVSQDOGSB	COc1cc2c(cc1)SCCN(C)C2	COc1cc2c(cc1)SCCN(C)C2	927871-76-9	['927871-76-9', 'S107', '2,3,4,5-Tetrahydro-7-methoxy-4-methyl-1,4-benzothiazepine', '7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine', 'S107 free base', '7-Methoxy-4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine', '927871-76-9 (free base)', '7-Methoxy-4-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine', '1,4-Benzothiazepine, 2,3,4,5-tetrahydro-7-methoxy-4-methyl-', 'BGVCEGVSQDOGSB-UHFFFAOYSA-N', 'S-107;S 107', 'SCHEMBL6866686', 'CHEMBL2440854', 'DTXSID20647214', 'HMS3746O09', 'BCP20049', 'CMB87176', 'EX-A2503', 's6712', 'AKOS027307776', 'CS-6248', 'AC-35795', 'AS-70343', 'HY-15292', 'FT-0675023', 'FT-0760478', 'C77179', 'A920274', '2,3,4,5-Tetrahydro-7-methoxy-4-methyl-1,4-benzothiazepine, analytical standard', '102524-80-1', 'DB-082638', 'A12716', '927871-76-9', 'S107', '927871-76-9']	209.087435	1.60757	missing	mcebio	pluskal_mce_1D1_D1_id
DFJSJLGUIXFDJP-UHFFFAOYSA-N	DFJSJLGUIXFDJP	CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1	CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1	Sapitinib	['Sapitinib', '848942-61-0', 'AZD8931', 'AZD-8931', 'AZD8931 (Sapitinib)', '2-(4-((4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)-n-methylacetamide', 'Sapitinib [INN]', 'Sapitinib [WHO-DD]', 'Sapitinib(AZD8931)', 'Sapitinib (AZD-8931)', 'CHEMBL2408045', 'AZD-8931(Sapitinib)', 'C23H25ClFN5O3', 'UNII-3499328002', '2-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamide', '4-(3-chloro-2-fluoroanilino)-7-methoxy-6-((1-(n-methylcarbamoylmethyl)piperidin-4-yl)oxy)quinazoline', '4-(3-chloro-2-fluoroanilino)-7-methoxy-6-[[1-(N-methylcarbamoylmethyl)piperidin-4-yl]oxy]quinazoline', 'sapitinibum', 'Sapatinib', '2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide', 'Sapitinib (AZD8931)', 'MLS006011283', 'SCHEMBL202358', 'GTPL7717', 'DTXSID50233942', 'EX-A036', 'CHEBI:132986', 'BCPP000365', 'HMS3655J08', 'BCP02835', 'BDBM50437353', 'MFCD18385011', 'NSC758005', 'NSC800876', 's2192', 'AKOS025404911', 'BCP9000357', 'CCG-264744', 'CS-3951', 'DB12183', 'NSC-758005', 'NSC-800876', 'SB16597', 'NCGC00346573-01', 'NCGC00346573-05', 'AC-32815', 'AS-17066', 'HY-13050', 'SMR004703033', 'FT-0700374', 'NS00072084', 'SW219260-1', 'J-513371', 'Q27088689', '2-(4-{[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy}piperidin-1-yl)-N-methylacetamide', '2-[4-[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide', 'AZD 8931', 'Sapitinib', 'Sapitinib', '848942-61-0']	473.162996	1.6492399999999996	both	mcebio	pluskal_mce_1D1_D1_id
UFBTYTGRUBUUIL-KPKJPENVSA-N	UFBTYTGRUBUUIL	O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)S1	O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1	CAY10505	['CAY10505', '1218777-13-9', '(E)-5-((5-(4-fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione', 'S8TQU87RAT', 'CHEMBL590022', 'CAY-10505', '2,4-Thiazolidinedione, 5-[[5-(4-fluorophenyl)-2-furanyl]methylene]-', '5-((5-(4-Fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-((5-(4-fluorophenyl)-2-furanyl)methylene)-, (5E)-', 'UNII-S8TQU87RAT', 'SCHEMBL13479680', 'SCHEMBL16416080', 'DTXSID60360955', 'EX-A1070', 'BDBM50308349', 'AKOS000409173', 'BCP9000494', 'CCG-267369', 'CS-5662', 'AC-32657', 'HY-13530', 'S2682', 'SW113275-2', 'AB00083720-01', 'J-004691', '(5E)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-1,3-thiazolidine-2,4-dione', '(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione', 'STK201819', 'CAY10505', 'CAY10505', '1218777-13-9']	289.020892	2.974870000000001	negative	mcebio	pluskal_mce_1D1_D1_id
NRBNGHCYDWUVLC-UHFFFAOYSA-N	NRBNGHCYDWUVLC	Cc1nc(C#Cc2cnccc2)cs1	Cc1nc(C#Cc2cnccc2)cs1	MTEP	['MTEP', '329205-68-7', '2-methyl-4-(pyridin-3-ylethynyl)thiazole', '3-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine', '2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole', 'Pyridine, 3-[(2-methyl-4-thiazolyl)ethynyl]-', 'XDA7P9K5S6', 'CHEMBL292065', '3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine', 'MTEP cpd', 'UNII-XDA7P9K5S6', '3-[2-(2-methyl-4-thiazolyl)ethynyl]Pyridine', 'SCHEMBL187254', '3-((2-methyl-1,3-thiazol-4-yl)ethynyl)piperidine', 'GTPL3336', 'DTXSID30430775', 'BDBM50122758', 'HY-13206A', '3-(2-Methyl-thiazol-4-ylethynyl)-pyridine', '3-[(2-methyl-4-thiazolyl)ethynyl]pyridine', 'DB-117118', 'DB-240820', 'CS-0089401', '3-(2-(2-methylthiazol-4-yl)ethynyl)pyridine', 'C13618', 'Pyridine, 3-[2-(2-methyl-4-thiazolyl)ethynyl]-', 'Q13566097', '2,4-Dimethylthiazole, 98%', '1186195-60-7', 'MTEP (hydrochloride)', 'MTEP hydrochloride', '3-((2-methyl-1,3-thiazol-4-yl)ethynyl)pyridine hydrochloride', '2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole;hydrochloride', 'MTEPhydrochloride', 'MTEP HCl', 'CS-1249', 'PW4B4S8XAB', 'C11H8N2S.HCl', 'SCHEMBL1803964', '2-methyl-4-(pyridin-3-ylethynyl)thiazole hydrochloride', 'CHEMBL5079551', 'DTXSID40662767', 'HB0431', 'AKOS024457336', 'CCG-222241', 'MTEP hydrochloride, >=98% (HPLC)', 'HY-13206', 'MS-23378', 'A907854', 'J-003859', '3-((2-Methyl-1,3-thiazol-4-yl)ethyn-yl)pyridine hydrochloride', '3-[2-(2-methyl-4-thiazolyl)ethynyl]-pyridine, monohydrochloride', '3-[2-(2-Methyl-4-thiazolyl)ethynyl]pyridine hydrochloride (1:1)', '3-((2-Methyl-1,3-thiazol-4-yl)ethynyl)pyridine hydrochloride (1:1)', 'Pyridine, 3-[2-(2-methyl-4-thiazolyl)ethynyl]-, hydrochloride (1:1)', 'MTEP', 'MTEP (hydrochloride)', '1186195-60-7']	200.040819	2.08219	positive	mcebio	pluskal_mce_1D1_D1_id
INAAIJLSXJJHOZ-UHFFFAOYSA-N	INAAIJLSXJJHOZ	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(O)cc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(O)cc2)[nH]4)[nH]3)CC1	Pibenzimol	"['Pibenzimol', 'HOECHST 33258', 'Bisbenzimidazole', '23491-44-3', 'Hoe-33258', 'CHEBI:52082', 'LHQ7J5KV9B', ""4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol"", 'p-(5-(5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)phenol', ""Phenol, 4-(5-(4-methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)-"", ""Phenol, 4-[5-(4-methyl-1-piperazinyl)[2,5'-bi-1H-benzimidazol]-2'-yl]-"", 'bisBenzimide H 33258;H 33258', 'NSC322921', 'Phenol, p-(5-(5-(4-methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)-', 'NSC-322921', ""4-(5-(4-Methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)phenol"", '4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol', 'Bis-Benzimide', ""4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]phenol"", ""2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE"", 'Hoechst 33258 (trihydrochloride)', 'NSC 322921', 'EINECS 245-689-0', 'UNII-LHQ7J5KV9B', 'CCRIS 8389', '2-(2-(4-HYDROXYPHENYL)-6-BENZIMIDAZOLYL)-6-(1-METHYL-4-PIPERAZYL)BENZIMIDAZOLE', '2-[2-(4-Hydroxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazyl)benzimidazole', 'Phenol, p-[5-[5-(4-methyl-1-piperazinyl)-2-benzimidazolyl]-2-benzimidazolyl]-', 'Bisbenzimide (Salt/Mix)', 'BISBENZIMIDE [MI]', 'p-(5-(5-(4-Methylpiperazin-1-yl)benzimidazol-2-yl)benzimidazol-2-yl)phenol', 'NCIStruc1_000146', 'NCIStruc2_001668', 'Pibenzimol HCl (Salt/Mix)', 'SCHEMBL74554', 'KBioGR_002443', 'KBioSS_002449', 'Bisbenzimide (trihydrochloride)', 'CHEMBL301735', 'SCHEMBL5332220', 'DTXSID3066899', 'SCHEMBL13856958', 'SCHEMBL18089342', 'HOE 33258 (trihydrochloride)', 'KBio2_002443', 'KBio2_005011', 'KBio2_007579', 'KBio3_002921', 'ADHLSOGCYJHJBG-UHFFFAOYSA-N', 'cMAP_000054', 'BDBM50498270', 'CCG-37532', 'NCGC00014751', 'NCI322921', 'AKOS024285175', 'CS-1301', 'SL-1063', ""PHENOL,4-[5-(4-METHYL-1-PIPERAZINYL)[2,5'-BI-1H-BENZIMIDAZOL]-2'-YL]-"", 'NCGC00014751-02', 'NCGC00097852-01', 'HY-15558', 'LS-15104', 'NCI60_002801', 'PD118617', 'SL-11063', 'Bisbenzimidazole trihydrochloride (Salt/Mix)', 'FT-0638328', 'Hoechst 33258 solution, 1 mg/ml in water', 'NS00027434', 'F76803', 'Q27123162', ""2'-(4-hydroxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1h-benzimidazole"", ""4-[6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazol-2'-yl]phenol"", '2-(2-(4-HYDROXYPHENYL)-6-BENZIMIDAZOLYL)-6-(1-METHYL-4-PIPERAZINYL)BENZIMIDAZOLE', ""4-(5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzo[d]imidazol-2'-yl)phenol"", '4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol', 'p-(5-(5-(4-Methyl-1-piperazinyl)-1H-2-benzimidazolyl)-1H-2-benzimidazolyl)phenol', 'para-(5-(5-(4-Methyl-1-Piperazinyl)-2-Benzoimidazolyl)-2-Benzoimidazolyl)Phenol', 'Hoechst33258', 'Bisbenzimidazol', 'DB-046162', 'Bisbenzimide H 33342 trihydrochloride, 98%', ""4-[5-(4-Methyl-1-piperazinyl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]phenol trihydrochloride"", '23491-45-4', 'bisBenzimide H 33258 trihydrochloride; H 33258 trihydrochloride', 'Pibenzimol', 'Hoechst 33258 (trihydrochloride)', '23491-45-4']"	424.201159	1.7706999999999995	both	mcebio	pluskal_mce_1D1_D1_id
NIDRNVHMMDAAIK-YPMLDQLKSA-N	NIDRNVHMMDAAIK	NC1=NC2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COCC2CS1	NC1=N[C@@]2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COC[C@H]2CS1	LY2886721	['LY2886721', '1262036-50-9', 'LY-2886721', 'N-(3-((4aS,7aS)-2-amino-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-fluoropicolinamide', '2CQ62IWB67', 'CHEMBL2396989', 'LY 2886721', 'n-(3-((4as,7as)-2-amino-4a,5-dihydro-4h-furo(3,4-d)(1,3)thiazin-7a(7h)-yl)-4-fluorophenyl)-5-fluoro-2-pyridinecarboxamide', 'UNII-2CQ62IWB67', 'N-{3-[(4as,7as)-2-Amino-4a,5-Dihydro-4h-Furo[3,4-D][1,3]thiazin-7a(7h)-Yl]-4-Fluorophenyl}-5-Fluoropyridine-2-Carboxamide', 'N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide', 'NIDRNVHMMDAAIK-YPMLDQLKSA-N', 'MLS006011070', 'SCHEMBL966802', 'GTPL6475', 'C18H16F2N4O2S', 'DTXSID70155117', 'EX-A029', 'HMS3884J09', 'BCP02507', 'BDBM50012647', 'MFCD22124078', 's2156', 'AKOS027422646', 'BCP9000879', 'CCG-268530', 'CS-0458', 'DB12547', 'AC-33097', 'AS-56127', 'HY-13240', 'N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide', 'SMR004702860', 'NS00072934', 'A889495', 'J-522974', 'Q27082776', '2-PYRIDINECARBOXAMIDE, N-(3-((4AS,7AS)-2-AMINO-4A,5-DIHYDRO-4H-FURO(3,4-D)(1,3)THIAZIN-7A(7H)-YL)-4-FLUOROPHENYL)-5-FLUORO-', '3YS', 'N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide', 'LY 2886721;LY-2886721', 'LY2886721', 'LY2886721', '1262036-50-9']	390.096203	2.02527	positive	mcebio	pluskal_mce_1D1_D1_id
GMVNBKZQJFRFAR-UHFFFAOYSA-N	GMVNBKZQJFRFAR	Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl	Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl	870061-27-1	['870061-27-1', 'A 839977', 'A-839977', 'A839977', 'CHEMBL1628691', '1-(2,3-dichlorophenyl)-N-{[2-(pyridin-2-yloxy)phenyl]methyl}-1H-1,2,3,4-tetrazol-5-amine', '1-(2,3-Dichlorophenyl)-N-[[2-(2-pyridinyloxy)phenyl]methyl]-1H-tetrazol-5-amine', 'GTPL4122', 'SCHEMBL3290836', 'VJB06127', 'BDBM50277551', 'AKOS024458046', 'AB90201', 'CS-1691', 'NCGC00347909-01', 'NCGC00347909-06', 'AS-16372', 'HY-13954', 'F84979', 'A900034', 'Q27074086', '1-(2,3-dichlorophenyl)-n-(2-(pyridin-2-yloxy)benzyl)-1h-tetrazol-5-amine', '1-(2,3-dichlorophenyl)-n-[2-(2-pyridinyloxy)benzyl]-1h-tetrazol-5 -amine', '1-(2,3-Dichlorophenyl)-N-[2-(2-pyridinyloxy)benzyl]-1H-tetrazol-5-amine', '1-(2,3-dichlorophenyl)-N-[(2-pyridin-2-yloxyphenyl)methyl]tetrazol-5-amine', 'A-470', '1-(2,3-dichlorophenyl)-N-[(2-pyridin-2-yloxyphenyl)methyl]tetrazol-5-amine.', '870061-27-1', 'A 839977', '870061-27-1']	412.060614	3.218350000000002	positive	mcebio	pluskal_mce_1D1_D1_id
HYNBNUYQTQIHJK-UHFFFAOYSA-N	HYNBNUYQTQIHJK	COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	AZD2461	['AZD2461', '1174043-16-3', 'AZD-2461', '4-(4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzyl)phthalazin-1(2H)-one', '3K288XF5XJ', 'AZD 2461 [WHO-DD]', 'UNII-3K288XF5XJ', '4-[[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one', '4-[4-Fluoro-3-[(4-methoxypiperidin-1-yl)carbonyl]benzyl]phthalazin-1(2H)-one', 'CHEMBL4098253', 'AZD 2461', '4-(4-Fluoro-3-((4-methoxypiperidin-1-yl)carbonyl)benzyl)phthalazin-1(2H)-one', '1(2H)-Phthalazinone, 4-((4-fluoro-3-((4-methoxy-1-piperidinyl)carbonyl)phenyl)methyl)-', '1(2H)-Phthalazinone, 4-[[4-fluoro-3-[(4-methoxy-1-piperidinyl)carbonyl]phenyl]methyl]-', 'HYNBNUYQTQIHJK-UHFFFAOYSA-N', 'SCHEMBL77012', 'GTPL8472', 'DTXSID00657831', 'EX-A641', 'HMS3652N16', 'BCP07111', 'BDBM50288530', 'MFCD24386811', 'NSC773230', 's7029', 'AKOS026750508', 'AM81230', 'CCG-264707', 'CS-1402', 'NSC-773230', 'NCGC00381558-01', 'NCGC00381558-03', 'NCGC00381558-06', 'AC-36007', 'AS-55917', 'HY-13536', 'AZD2461, >=98% (HPLC)', 'SW219802-1', 'J-690044', 'Q27074723', '1-[5-Chloro-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1H-pyrazole-4-carboxylic acid', '4-[[4-Fluoro-3-[(4-methoxy-1-piperidinyl)carbonyl]phenyl]methyl]-1(2H)-phthalazinone', '4-{[4-Fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl}phthalazin-1(2H)-one', '1342899-73-3', 'AZD2461', 'AZD-2461', '1174043-16-3']	395.16452	3.2113400000000016	positive	mcebio	pluskal_mce_1D1_D1_id
BRARRAHGNDUELT-UHFFFAOYSA-N	BRARRAHGNDUELT	O=C(O)c1c(O)cccn1	O=C(O)c1c(O)cccn1	3-HYDROXYPICOLINIC ACID	['3-HYDROXYPICOLINIC ACID', '874-24-8', '3-Hydroxypyridine-2-carboxylic acid', '3-Hydroxy-2-pyridinecarboxylic acid', '3-Hydroxypicolinicacid', '3-HPA', '2-Pyridinecarboxylic acid, 3-hydroxy-', 'Pyridinecarboxylic acid, hydroxy-', 'MFCD00006294', 'CHEBI:64342', '116357-04-1', 'XV7XP64JR5', 'CHEMBL1234326', '3-Hydroxypicolinate', '3-Hydroxypicolinic acid, matrix substance for MALDI-MS', 'EINECS 212-859-0', 'hydroxypicolinic acid', '3-hydroxylpicolinic acid', '3-hydroxy picolinic acid', '3-Hydroxy-picolinic acid', 'UNII-XV7XP64JR5', 'NCIOpen2_001249', 'SCHEMBL78249', '3-Hydroxy-2-pyridinecarboxylate', '3-hydroxypyridine-2-carboxylate', 'HY-Y0030A', 'DTXSID80236320', '3-Hydroxypyridinium-2-carboxylate', 'CS-D1114', 'HY-Y0030', 'BBL100164', 'BDBM50122011', 'STL227625', '3-hydroxy-2-pyridine carboxylic acid', 'AKOS005170696', '3-Hydroxy-2-pyridinecarboxylic acid #', 'PB46989', 'PS-3718', 'AC-26465', 'BP-12461', 'PD069985', 'SY017848', '3-Hydroxypyridine-2-carboxylic acid, 98%', 'DB-016012', 'AM20070266', 'CS-0899663', 'H0787', 'NS00014723', 'S6252', 'EN300-51029', 'C18620', '3-Hydroxypicolinic acid, purum, >=96.0% (T)', 'AC-907/25014108', 'W-104023', 'Q10859486', 'Z608353738', '3-Hydroxypicolinic acid (3-Hydroxypyridine-2-carboxylic acid)', '3-Hydroxypicolinic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'MHW', '2-Carboxy-3-hydroxypyridine', 'FT-0615860', 'Picolinic acid, 3-hydroxy- (6CI,7CI,8CI)', '1007854-00-3', '476310-60-8', 'VO-Ohpic (trihydrate)', 'VO-Ohpic trihydrate', 'VO-OHpic', '3-hydroxypyridine-2-carboxylic acid;oxovanadium;trihydrate', 'AC-36165', '3-HYDROXYPICOLINIC ACID', 'VO-Ohpic (trihydrate)', '476310-60-8']	139.026943	-0.03172	both	mcebio	pluskal_mce_1D1_D1_id
GIMNAEMRNXUAQP-UHFFFAOYSA-N	GIMNAEMRNXUAQP	Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1	Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1	Zaltidine	"['Zaltidine', '85604-00-8', 'CP-57361', '2-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine', '85604-00-8 (free base)', '54HY424479', '1-(4-(2-methyl-1H-imidazol-4-yl)thiazol-2-yl)guanidine', '1-(4-(2-methyl-1H-imidazol-5-yl)thiazol-2-yl)guanidine', 'Zaltidinum', 'Zaltidina', 'Zaltidinum [Latin]', 'Zaltidina [Spanish]', 'Zaltidine [INN:BAN]', 'UNII-54HY424479', 'ZALTIDINE [INN]', 'CHEMBL70209', 'SCHEMBL534302', 'SCHEMBL534303', 'SCHEMBL10367794', 'DTXSID60868921', 'GIMNAEMRNXUAQP-UHFFFAOYSA-N', 'AKOS030526184', 'CS-1392', 'HY-15541', 'MS-23246', 'NS00121618', '2-Guanidino-4-(2-methyl-4-imidazolyl)thiazole', 'F84942', 'A914628', 'Q27261214', '(4-(2-METHYLIMIDAZOL-5-YL)-2-THIAZOLYL)QUANIDINE', 'Guanidine, (4-(2-methyl-1H-imidazol-4-yl)-2-thiazolyl)-', 'GUANIDINE, (4-(2-METHYL-1H-IMIDAZOL-5-YL)-2-THIAZOLYL)-', ""N''-[4-(2-Methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine"", 'CP 57361;CP57361;CP-57361', 'Zaltidine', 'Zaltidine', '85604-00-8']"	222.068765	-0.0688199999999999	both	mcebio	pluskal_mce_1D1_D2_id
PCWGGOVOEWHPMG-UHFFFAOYSA-N	PCWGGOVOEWHPMG	Clc1cccc(COc2nc(N3CCNCC3)cnc2)c1	Clc1cccc(COc2nc(N3CCNCC3)cnc2)c1	CP-809101	"['CP-809101', '479683-64-2', 'A2EXW95647', 'Pyrazine, 2-((3-chlorophenyl)methoxy)-6-(1-piperazinyl)-', '2-[(3-chlorophenyl)methoxy]-6-piperazin-1-ylpyrazine', 'UNII-A2EXW95647', 'CHEMBL494947', ""6'-(3-Chlorobenzyloxy)-3,4,5,6-tetrahydro-2H-(1,2')bipyrazine"", '2-[(3-CHLOROPHENYL)METHOXY]-6-(1-PIPERAZINYL)PYRAZINE HYDROCHLORIDE', '2-(3-chlorobenzyloxy)-6-(piperazin-1-yl)pyrazine', 'SCHEMBL905828', 'DTXSID60197369', 'PCWGGOVOEWHPMG-UHFFFAOYSA-N', 'BCP07187', 'BDBM50257963', 'AKOS026808584', 'CS-1201', 'NCGC00371074-02', 'CP809101', 'HY-15543', 'DB-111781', 'EN300-17983654', 'Q5013585', '2-((3-chlorobenzyl)oxy)-6-(piperazin-1-yl)pyrazine', '2-[(3-CHLOROPHENYL)METHOXY]-6-(PIPERAZIN-1-YL)PYRAZINE', ""6'-(3-Chloro-benzyloxy)-3,4,5,6-tetrahvdro-2H-[1,2']bipyrazinyl"", ""6'-(3-chloro-benzyloxy)-3,4,5,6-tetrahydro-2h-[1,2']bipyrazinyl"", ""6'-(3-chloro-benzyloxy)-3,4,5,6-tetrahydro-2h-[1,2]bipyrazinyl"", '1215721-40-6', 'CP-809101 (hydrochloride)', 'CP 809101 hydrochloride', 'CP-809101 hydrochloride', '2-[(3-chlorophenyl)methoxy]-6-piperazin-1-ylpyrazine;hydrochloride', 'CP-809,101 fumarate', 'SCHEMBL6408286', 'CHEMBL4743049', 'CP-809101 HCl', 'DTXSID10719338', '2-[(3-chlorophenyl)methoxy]-6-(1-piperazinyl)pyrazinehydrochloride', 'HY-15543A', 'AKOS024457398', 'CS-1221', 'AS-57910', 'F84911', 'Z2738790182', '2-((3-Chlorobenzyl)oxy)-6-(piperazin-1-yl)pyrazine hydrochloride', '2-[(3-chlorophenyl) methoxy]-6-(1-piperazinyl) pyrazine hydrochloride', '2-[(3-chlorophenyl)methoxy]-6-(piperazin-1-yl)pyrazine hydrochloride', '2-[(3-Chlorophenyl)methoxy]-6-(piperazin-1-yl)pyrazine--hydrogen chloride (1/1)', ""6'-(3-Chloro-benzyloxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl, hydrochloride"", ""6'-(3-chloro-benzyloxy)-3,4,5,6-tetrahydro-2h-[1.2']bipyrazinyl hydrochloride"", 'CP-809101', 'CP-809101 (hydrochloride)', '1215721-40-6']"	304.109089	1.22087	positive	mcebio	pluskal_mce_1D1_D2_id
WXBXVVIUZANZAU-CMDGGOBGSA-N	WXBXVVIUZANZAU	CCCCCCCC=CC(=O)O	CCCCCCC/C=C/C(=O)O	trans-2-Decenoic Acid	['trans-2-Decenoic Acid', '2-Decenoic acid', '334-49-6', '(E)-2-Decenoic acid', '(E)-dec-2-enoic acid', 'Decenoic acid', '5- and 6-Decenoic acid', '72881-27-7', '2E-DECENOIC ACID', 'Dec-2-enoic acid', '2-Decenoic acid, (E)-', 'E-2-Decenoic acid', '3913-85-7', 'trans-2-Decylenic Acid', 'trans-dec-2-enoic acid', '26446-27-5', 'CHEBI:50467', '332T8TH7B1', 'C10:1n-8', '(2E)-decenoic acid', '1-nonenylcarboxylic acid', '2-Decenoic acid, (2E)-', 'UNII-332T8TH7B1', '2-Decensaeure', '2-decylenic acid', '3E-decenoic acid', '2E-decylenic acid', 'Dec-2-en-saeure', 'EINECS 206-378-5', 'EINECS 247-698-5', '(E)-2-decenoicacid', '(E)-2-Decensaeure', '2-trans-decenoic acid', '(Z)-2-decanoic acid', '(2E)-2-Decenoic acid', '(2E)-dec-2-enoic acid', '10:1, n-8 trans', 'C10:1, n-8 trans', '(2E)-2-Decenoic acid #', 'SCHEMBL417923', 'SCHEMBL417924', 'CHEMBL2229622', 'FEMA NO. 3913', 'UNII-8H370297TA', 'CHEBI:50465', '2-DECENOIC ACID, TRANS-', 'DTXSID20904657', 'LMFA01030029', 'MFCD00039530', '(E)-2-DECENOIC ACID [FHFI]', 'AKOS004908023', 'AKOS037645109', '8H370297TA', 'AS-57206', 'BS-22322', 'C10:1', 'D0098', 'NS00041551', 'D89593', 'EN300-193394', 'A913342', 'J-009460', 'J-019190', 'Q27122082', 'r-4-aminomethyl-thiazolidine-3-carboxylicacidtert-butylester', '5(6)-Decenoic acid', 'SDSF', '5&6 Decenoic Acid (Milk Lactone)', 'Streptococcus Diffusible Signal Factor', 'A14963', 'trans-2-Decenoic Acid', '(E)-2-Decenoic acid', '334-49-6']	170.13068	2.987700000000001	missing	mcebio	pluskal_mce_1D1_D2_id
LVGMMVAWLISWJD-UHFFFAOYSA-N	LVGMMVAWLISWJD	NC1CCN(c2cnccc2)C1	NC1CCN(c2cnccc2)C1	1-(pyridin-3-yl)pyrrolidin-3-amine	['1-(pyridin-3-yl)pyrrolidin-3-amine', 'ABT-202', '1-pyridin-3-ylpyrrolidin-3-amine', '309958-80-3', 'SCHEMBL905226', 'CHEMBL4303561', '1-(3-Pyridinyl)-3-pyrrolidinamine', 'AKOS009454985', 'DB-389554', 'EN300-145441', 'Q4650413', 'ABT-20', '1258641-38-1', '(Rac)-ABT-202 (dihydrochloride)', '1-(pyridin-3-yl)pyrrolidin-3-amine dihydrochloride', '1-pyridin-3-ylpyrrolidin-3-amine;dihydrochloride', '(Rac)-ABT-202 dihydrochloride', 'AKOS023166466', 'HY-124540B', 'MS-23365', 'CS-0110502', 'EN300-69225', '1-(pyridin-3-yl)pyrrolidin-3-aminedihydrochloride', 'F2167-2730', 'Z1263714134', '1-(pyridin-3-yl)pyrrolidin-3-amine', '(Rac)-ABT-202 (dihydrochloride)', '1258641-38-1']	163.110947	0.2383899999999994	positive	mcebio	pluskal_mce_1D1_D2_id
GIUZEIJUFOPTMR-UHFFFAOYSA-N	GIUZEIJUFOPTMR	Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2	Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2	SB 242084	['SB 242084', '181632-25-7', 'SB242084', 'SB-242084', '6-chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline', '1H-Indole-1-carboxamide, 6-chloro-2,3-dihydro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-', '9FEE9A2U4Z', 'CHEMBL14563', '6-chloro-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-2,3-dihydroindole-1-carboxamide', '1H-Indole-1-carboxamide, 6-chloro-2,3-dihydro-5-methyl-N-(6-((2-methyl-3-pyridinyl)oxy)-3-pyridinyl)-', 'SB-242,084', 'UNII-9FEE9A2U4Z', 'GTPL193', 'SCHEMBL507945', 'BDBM85097', 'DTXSID401017151', 'BCP07316', 'EX-A2270', 'PDSP1_001569', 'PDSP2_001553', 'AKOS032945733', 'CS-4329', 'SDCCGSBI-0633767.P001', 'NCGC00186029-01', 'NCGC00186029-02', 'AC-35874', 'AS-79674', 'HY-13409', 'CAS_181632-25-7', 'L000542', 'Q7388908', 'Z3251693121', 'SB-242084; SB242084;SB-242,084', '1215566-78-1', '1049747-87-6', 'SB 242084 (hydrochloride)', '6-Chloro-5-methyl-N-(6-((2-methylpyridin-3-yl)oxy)pyridin-3-yl)indoline-1-carboxamide dihydrochloride', 'SB 242084 hydrochloride', 'SB 242084 dihydrochloride', 'SB-242084 Dihydrochloride', 'SB 242084 dihydrochloride hydrate', '6-chloro-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-2,3-dihydroindole-1-carboxamide;dihydrochloride', 'SB 242084 (dihydrochloride)', '6-chloro-5-methyl-N-(6-(2-methylpyridin-3-yloxy)pyridin-3-yl)indoline-1-carboxamide dihydrochloride', '6-CHLORO-2,3-DIHYDRO-5-METHYL-N-[6-[(2-METHYL-3-PYRIDINYL)OXY]-3-PYRIDINYL]-1H-INDOLE-1-CARBOXYAMIDE DIHYDROCHLORIDE', '6-Chloro-2,3-dihydro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-1H-indole-1-carboxyamide dihydrochloride hydrate', '6-Chloro-5-methyl-1-[[2-(2-methylpyrid-3-yloxy)pyrid-5-yl]carbamoyl]indoline dihydrochloride hydrate', 'SB-242084 HCl salt', 'SCHEMBL18395254', 'AMY7816', 'DTXSID70394600', 'CHEBI:140953', 'SB-242084 2HCl', 'EX-A3629', 'Tox21_500921', 'HY-13409A', 'MFCD02684417', 'AKOS016003176', 'CCG-222225', 'LP00921', 'NCGC00261606-01', 'AS-58423', 'C71210', 'A846234', 'A906737', 'J-001320', 'J-011605', 'J-518594', '6-Chloro-5-methyl-N-(6-((2-methylpyridin-3-yl)oxy)pyridin-3-yl)indoline-1-carboxamide', '6-Chloro-2,3-dihydro-5-methyl-N-[6- [(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-1H-indole -1-carboxyamide dihydrochloride', '6-Chloro-2,3-dihydro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-1H-indole-1-carboxyamidedihydrochloride', '6-Chloro-5-methyl-N-(6-((2-methylpyridin-3-yl)oxy)pyridin-3-yl)indoline-1-carboxamide 2HCl', '6-CHLORO-5-METHYL-N-[6-(2-METHYLPYRIDIN-3-YL)OXYPYRIDIN-3-YL]-2,3-DIHYDROINDOLE-1-CARBOXAMIDE; DIHYDROCHLORIDE', '6-Chloro-5-methyl-N-{6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl}-1-indolinecarboxamide dihydrochloride', '6-Chloro-5-methyl-N-{6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl}-2,3-dihydro-1H-indole-1-carboxamide dihydrochloride', '6-chloro-5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-2,3-dihydro-1H-indole-1-carboxamide dihydrochloride', 'SB 242084', 'SB 242084 (hydrochloride)', '1049747-87-6']	394.119654	3.283570000000002	both	mcebio	pluskal_mce_1D1_D2_id
XWXYUMMDTVBTOU-UHFFFAOYSA-N	XWXYUMMDTVBTOU	CC1(C)NC(=O)N(c2cc(C(F)(F)F)c([N+](=O)[O-])cc2)C1=O	CC1(C)NC(=O)N(c2cc(C(F)(F)F)c([N+](=O)[O-])cc2)C1=O	nilutamide	"['nilutamide', '63612-50-0', 'Anandron', 'Nilandron', 'Nilandrone', '5,5-dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)imidazolidine-2,4-dione', 'Nilutamida', 'Nilutamidum', 'RU-23908', 'Nilutamidum [Latin]', '5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione', 'RU 23908', '5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin', 'RU 23908-10', 'NSC-758683', 'BRN 0841906', 'CHEBI:7573', 'UNII-51G6I8B902', 'Nilandron;RU 23908', '51G6I8B902', 'CHEMBL1274', ""1-(3'-Trifluoromethyl-4'-nitrophenyl)-4,4-dimethylimidazolidine-2,5-dione"", '5,5-Dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)-2,4-imidazolidinedione', '2,4-IMIDAZOLIDINEDIONE, 5,5-DIMETHYL-3-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL)-', 'DTXSID3034165', 'Nilutamida [Spanish]', '2,4-Imidazolidinedione,5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-', '5,5-Dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-imidazolidinedione', 'MFCD00864670', 'Nilutamidum (Latin)', 'NSC 758683', 'NCGC00015754-08', 'CAS-63612-50-0', 'NILUTAMIDE (MART.)', 'NILUTAMIDE [MART.]', 'NILUTAMIDE (USP-RS)', 'NILUTAMIDE [USP-RS]', 'C12H10F3N3O4', 'DTXCID1014165', 'NILUTAMIDE (EP MONOGRAPH)', 'NILUTAMIDE [EP MONOGRAPH]', 'Nilutamide [USAN:INN:BAN]', 'NILUTAMIDE (USP MONOGRAPH)', 'NILUTAMIDE [USP MONOGRAPH]', '5,5-Dimethyl-3-(4-nitro-3-(trifluoromethyl)-phenyl)imidazolidine-2,4-dione', 'Nilandron (TN)', 'SR-01000076034', 'Nilutamide (USAN/INN)', 'Nilutamide, solid', '2,4-Imidazolidinedione, 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-', 'Spectrum_001625', 'Tocris-1759', 'NILUTAMIDE [MI]', 'SpecPlus_000902', 'NILUTAMIDE [INN]', 'Prestwick0_000928', 'Prestwick1_000928', 'Prestwick2_000928', 'Prestwick3_000928', 'Spectrum2_001973', 'Spectrum3_001633', 'Spectrum4_000600', 'Spectrum5_001512', 'Lopac-N-8534', 'NILUTAMIDE [USAN]', 'NILUTAMIDE [VANDF]', 'N 8534', 'NILUTAMIDE [WHO-DD]', 'BIDD:PXR0177', 'Lopac0_000879', 'SCHEMBL12670', 'BSPBio_000836', 'BSPBio_003325', 'KBioGR_001100', 'KBioSS_002105', 'MLS002154066', 'BIDD:GT0683', 'DivK1c_006998', 'SPECTRUM1504152', 'SPBio_002125', 'SPBio_003015', 'BPBio1_000920', 'GTPL2864', 'NILUTAMIDE [ORANGE BOOK]', 'KBio1_001942', 'KBio2_002105', 'KBio2_004673', 'KBio2_007241', 'KBio3_002545', 'L02BB02', 'BCPP000148', 'HMS1570J18', 'HMS1922F03', 'HMS2093A10', 'HMS2097J18', 'HMS2230E03', 'HMS3262P19', 'HMS3268C18', 'HMS3369I02', 'HMS3414N15', 'HMS3678N13', 'HMS3714J18', 'Pharmakon1600-01504152', 'AMY32529', 'BCP26617', 'Tox21 110213', 'Tox21_110213', 'Tox21_301589', 'Tox21_500879', 'BDBM50135912', 'CCG-39427', 'NSC684588', 'NSC758683', 's4836', 'AKOS005565152', 'AKOS025147305', 'Tox21_110213_1', 'AC-5260', 'BCP9000990', 'DB00665', 'LP00879', 'RU23908', 'SB19036', 'SDCCGSBI-0050854.P004', '5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-diazolidine-2,4-dione', 'NCGC00015754-01', 'NCGC00015754-02', 'NCGC00015754-03', 'NCGC00015754-04', 'NCGC00015754-05', 'NCGC00015754-06', 'NCGC00015754-07', 'NCGC00015754-09', 'NCGC00015754-10', 'NCGC00015754-11', 'NCGC00015754-12', 'NCGC00015754-15', 'NCGC00015754-16', 'NCGC00015754-22', 'NCGC00025280-01', 'NCGC00025280-02', 'NCGC00025280-03', 'NCGC00025280-04', 'NCGC00025280-05', 'NCGC00025280-06', 'NCGC00025280-07', 'NCGC00025280-08', 'NCGC00255271-01', 'NCGC00261564-01', 'AS-14123', 'BN166184', 'HY-13702', 'SMR001233381', 'SBI-0050854.P003', 'AB00053180', 'CS-0007719', 'EU-0100879', 'FT-0630740', 'N1212', 'NS00015500', 'C08164', 'D00965', 'EN300-316458', 'AB00053180_07', 'A834440', 'L000759', 'Q3877030', 'RU-23908;RU 23908;RU23908', 'SR-01000076034-1', 'SR-01000076034-3', 'SR-01000076034-5', 'SR-01000076034-6', 'SR-01000076034-9', 'BRD-K23566484-001-05-2', 'BRD-K23566484-001-09-4', 'Z2242164525', 'Nilutamide, European Pharmacopoeia (EP) Reference Standard', ""1-(3'-trifluoromethyl-4'-nitrophenyl)-4,4-dimethyl-imidazoline-2,5-dione"", ""1-(3'-Trifluoromethyl-4'-nitrophenyl)-4,4-dimethylimidazoline-3,5-dione"", ""1-(3'-trifluoromethyl-4'-nitrophenyl)4,4-dimethyl-imidazoline-2,5-dione"", ""1-(3'-trifluoromethyl-4'nitrophenyl)-4,4-dimethyl-imidazoline-2,5-dione"", ""1-(3'trifluoromethyl-4'-nitropheyl)-4,4-dimethyl-imidazoline-2,5-dione"", ""1-(3-'trifluoromethyl-4'-nitrophenyl)-4,4-dimethyl-imidazoline-2,5-dione"", '1-(3-trifluoromethyl-4-nitro-phenyl)-4,4-dimethyl imidazolidine-2,5-dione', '1-(3-trifluoromethyl-4-nitro-phenyl)-4,4-dimethyl-imidazolidine-2,5-dione', '1-(3-trifluoromethyl-4-nitro-phenyl)-4,4-dimethyl-imidazoline-2,5-dione', '1-(3-trifluoromethyl-4-nitrophenyl)-4,4-dimethyl-imidazoline-2,5-dione', '5,5-Dimethyl-3-(4-nitro-3-trifluoromethyl-phenyl)-imidazolidine-2,4-dione', 'diethyl1,4-dihydro-2,6-dimethyl-1,4-diphenyl-3,5-pyridinedicarboxylate', '5,5-DIMETHYL-3-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-4-NITRO-M-TOLYL)HYDANTOIN', '5,5-Dimethyl-3-(4-nitro-3-(trifluoro-methyl)phenyl)-2,4-imidazolidinedione', '5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-imidazolidine-2,4-dione', 'STK633161', '3-(3-(trifluoromethyl)-4-nitrophenyl)-5,5-dimethylimidazolidine-2,4-dione', 'Nilandron; RU 23908', 'nilutamide', 'Nilutamide', '63612-50-0']"	317.06234	1.63247	negative	mcebio	pluskal_mce_1D1_D2_id
HEAUOKZIVMZVQL-VWLOTQADSA-N	HEAUOKZIVMZVQL	COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F	COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F	Elagolix	['Elagolix', '834153-87-6', '(R)-Elagolix', 'NBI-56418', 'UNII-5B2546MB5Z', '5B2546MB5Z', 'NBI56418', 'ABT-620', 'DTXSID40232348', '834153-87-6 (free acid)', 'Orilissa', 'NBI 56418', 'compound 10b (PMID 19006286)', 'compound 10b [PMID 19006286]', '(R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid', '4-(((1R)-2-(5-(2-Fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid', '4-[[(1R)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid', '4-{[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-1-phenylethyl]amino}butanoic acid', 'Butanoic acid, 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)amino)-', 'Elagolix [USAN]', 'Elagolix [USAN:INN]', 'elagolixum', 'Elagolix (USAN/INN)', 'ELAGOLIX [INN]', 'ELAGOLIX [MI]', 'ELAGOLIX [WHO-DD]', 'GTPL8362', 'SCHEMBL1642523', 'CHEMBL1208155', 'DTXCID40154839', 'H01CC03', 'CHEBI:177453', 'HEAUOKZIVMZVQL-VWLOTQADSA-N', 'AMY16504', 'BCP08827', 'EX-A1765', 'AKOS040733086', 'CS-5329', 'DB11979', 'NBI-56418NBI-56418', 'AC-30676', 'HY-14789', 'MS-30861', 'NS00072618', 'D09335', 'EN300-19807339', 'Q21098999', '4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)- 4-METHYL-2,6-DIOXO-3,6-DIHYDROPYRIMIDIN-1(2H)-YL)-1-PHENYLETHYL)AMINO)BUTANOIC ACID', '4-[[(1R)-2-[5-(2-luoro-3-methoxyphenyl)-3-[[2-luoro-6-(triluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid', 'BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1- PHENYLETHYL)AMINO)-', 'F5O', 'Elagolix sodium', '4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid', 'ELA gOLIX', 'Elagolix', '(R)-Elagolix', '834153-87-6']	631.210562	6.2735300000000045	both	mcebio	pluskal_mce_1D1_D2_id
HIWVLHPKZNBSBE-OUKQBFOZSA-N	HIWVLHPKZNBSBE	CS(=O)(=O)c1cnc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1	CS(=O)(=O)c1cnc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1	G007-LK	['G007-LK', '1380672-07-0', '(E)-4-(5-(2-(4-(2-chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)vinyl)-1,3,4-oxadiazol-2-yl)benzonitrile', 'CHEMBL2325503', '4-{5-[(E)-2-{4-(2-Chlorophenyl)-5-[5-(Methylsulfonyl)pyridin-2-Yl]-4h-1,2,4-Triazol-3-Yl}ethenyl]-1,3,4-Oxadiazol-2-Yl}benzonitrile', 'benzonitrile, 4-[5-[(1E)-2-[4-(2-chlorophenyl)-5-[5-(methylsulfonyl)-2-pyridinyl]-4H-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-', '4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonylpyridin-2-yl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile', '4hyf', 'HIWVLHPKZNBSBE-OUKQBFOZSA-N', 'SCHEMBL9904844', 'SCHEMBL9904845', 'EX-A656', 'G-007-LK', 'BDBM50427989', 's7239', 'AKOS030526468', 'CCG-269912', 'NCGC00390587-01', 'NCGC00390587-03', 'AC-33045', 'AS-75199', 'A900891', 'A1-02247', 'J-690154', 'Q27451850', '(E)-4-(5-(2-(4-(2-Chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)vinyl)-1,3,4-oxadiazol-2-yl)benzonitrile;G007-LK', '1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone hydrochlorid e (1:1)', '1AK', '4-{5-[(1E)-2-[4-(2-chlorophenyl)-5-(5-methanesulfonylpyridin-2-yl)-4H-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile', 'G007 LK;G007LK', 'G007-LK', 'G007-LK', '1380672-07-0']	529.072386	3.256090000000002	both	mcebio	pluskal_mce_1D1_D2_id
MXQGCMQXTPTJJT-UHFFFAOYSA-N	MXQGCMQXTPTJJT	O=c1c2c(ccs2)n(CC2COc3ccccc3O2)c(=O)n1O	O=c1c2c(ccs2)n(CC2COc3ccccc3O2)c(=O)n1O	824983-91-7	['824983-91-7', 'FEN1-IN-1', 'LNT 1', 'FEN1 Inhibitor C1', '1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione', 'LNT1', 'CHEMBL361546', '1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione', 'FEN1 inhibitor 1', 'SCHEMBL12661618', 'GLXC-25155', 'BCP31321', 'EX-A3257', 'ZHB98391', 'BDBM50157840', 'NSC825255', 'AKOS032954056', 'NSC-825255', 'BS-18167', 'HY-123834', 'CS-0086381', 'D71177', 'A929973', 'LNT 1; LNT1; LNT-1;FEN1 Inhibitor C1; FEN1-IN1', '1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione', '1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione', '1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione', 'Thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione,1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-hydroxy-', 'J3.623.770H', '1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-3-hydroxy-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione', '824983-91-7', 'FEN1-IN-1', '824983-91-7']	332.046692	1.74854	positive	mcebio	pluskal_mce_1D1_D2_id
VKHAHZOOUSRJNA-GCNJZUOMSA-N	VKHAHZOOUSRJNA	CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C	mifepristone	"['mifepristone', '84371-65-3', 'Mifegyne', 'Mifeprex', 'RU-486', 'Korlym', 'RU486', 'RU 486', 'RU 38486', 'Mifepriston', 'Corlux', 'RU-38486', 'Mifepristona', 'Mifepristonum', 'Mifepristonum [Latin]', 'C29H35NO2', 'HSDB 6841', 'UNII-320T6RNW1F', 'BRN 5779404', '320T6RNW1F', 'CCRIS 9332', 'DTXSID5023322', 'RU 486-6', 'CHEBI:50692', 'Mifepristone (Standard)', '(11beta,17beta)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one', 'NSC-759862', 'MLS000069785', 'DTXCID303322', 'VGX-410C', 'VGX-410', '11beta-(4-(Dimethylamino)phenyl)-17-hydroxy-21-methyl-19-nor-17alpha-pregna-4,9-dien-20-m-3-on', '11beta-(4-(Dimethylamino)phenyl)-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-on', '11beta-(4-(N,N-Dimethylamino)phenyl)-17alpha-(prop-1-ynyl)-delta4,9-estradiene-17beta-ol-3-one', '17-beta-Hydroxy-11-beta-(4-dimethylaminophenyl-1)-17-alpha-(prop-1-ynyl)oestra-4,9-dien-3-one', 'NSC 759862', '(8S,11R,13S,14S,17S)-11-(4-(dimethylamino)phenyl)-17-hydroxy-13-methyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'Mifepristonum (Latin)', 'NCGC00025179-05', 'SMR000058481', 'Mifepristona [Spanish]', 'C-1073', '11beta-(p-(Dimethylamino)phenyl)-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one', 'MIFEPRISTONE (MART.)', 'MIFEPRISTONE [MART.]', '(11beta,17beta)-11-(4-(Dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one', '(8S,11R,13S,14S,17S)-11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one', '11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE', 'Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-, (11-beta,17-beta)-', 'MIFEPRISTONE (USP-RS)', 'MIFEPRISTONE [USP-RS]', '(11beta,17beta)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-prop-1-yn-1-ylestra-4,9-dien-3-one', 'RU486 (tetramethyl-rhodamine conjugated)', 'Mifepristone [USAN:INN:BAN]', 'SR-01000076011', 'R 38486', 'Pictovir', 'NSC652104', '1nhz', 'Mifeprex (TN)', 'Pictovir (TM)', '(11beta,17beta)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one', '11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA(A)PHENANTHREN-3-ONE', 'Prestwick_570', 'CAS-84371-65-3', 'Korlym (TN)', '2w8y', 'Mifepristone (Mifeprex)', 'Opera_ID_562', 'Mifepristone, >=98%', 'Prestwick0_000299', 'Prestwick1_000299', 'Prestwick2_000299', 'Prestwick3_000299', 'Spectrum5_002045', 'MIFEPRISTONE [MI]', 'MIFEPRISTONE [INN]', 'MIFEPRISTONE [JAN]', 'MIFEPRISTONE [HSDB]', 'MIFEPRISTONE [USAN]', 'MIFEPRISTONE [VANDF]', 'BIDD:PXR0123', 'Lopac0_000801', 'SCHEMBL16087', 'BSPBio_000238', 'Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-, (11beta,17beta)-', 'MLS001074115', 'MLS001424271', 'MIFEPRISTONE [WHO-DD]', 'SPBio_002457', 'RU-486; MIFEPRISTONE', 'BPBio1_000262', 'CHEMBL438575', 'GTPL2805', 'Mifepristone (JAN/USAN/INN)', 'CHEMBL1276308', 'BDBM18627', 'G03XB01', 'HMS1568L20', 'HMS2052L05', 'HMS2090L22', 'HMS2095L20', 'HMS2230P21', 'HMS3262B03', 'HMS3412D17', 'HMS3649J08', 'HMS3676D17', 'HMS3712L20', 'HMS3884D12', 'MIFEPRISTONE [ORANGE BOOK]', 'BCP02145', 'Tox21_110952', 'Tox21_301841', 'Tox21_500801', 'BDBM50072024', 'HB2783', 'HSCI1_000369', 'HY-13683R', 'MFCD00867226', 's2606', 'VX-410', 'AKOS015895416', 'Tox21_110952_1', 'CCG-101164', 'CI-1073', 'CS-1435', 'DB00834', 'LP00801', 'NC00414', 'SDCCGSBI-0050778.P002', 'Mifepristone 1.0 mg/ml in Acetonitrile', 'NCGC00025179-06', 'NCGC00025179-07', 'NCGC00025179-08', 'NCGC00025179-09', 'NCGC00025179-12', 'NCGC00025179-13', 'NCGC00025179-23', 'NCGC00179632-01', 'NCGC00255152-01', 'NCGC00261486-01', '(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one', 'AS-13938', 'CPD000058481', 'HY-13683', 'RU486;C-1073', 'CS-0694789', 'EU-0100801', 'C07652', 'D00585', 'EN300-117256', 'M 8046', 'A840767', 'Q411240', 'SR-01000721888', 'Q-201405', 'SR-01000076011-1', 'SR-01000076011-3', 'SR-01000076011-5', 'SR-01000076011-9', 'SR-01000721888-4', 'BRD-K37270826-001-04-5', 'BRD-K37270826-001-31-8', 'Z1501480424', 'Mifepristone, United States Pharmacopeia (USP) Reference Standard', '(11?,17?)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one', '11-((4-dimethylamino) phenyl)-17-Hydroxy-17-(1-propynyl) Estra-4,9-dien-3-one', '11.beta.-[4-(Dimethylamino)phenyl]-17.beta.-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one', '11beta-(4-(Dimethylamino)phenyl)-17beta-hydroxy-17-(prop-1-yn-1-yl)estra-4,9-dien-3-one', '11beta-(4-Dimethyl-amino)-phenyl-17beta-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one', '11beta-(4-Dimethylamino)phenyl-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one', '11ss-[p-(Dimethylamino)fenyl]-17ss-hydroxy- 17-(1-propynyl)estra-4,9-dien-3-on', '(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-1,6-dien-5-one', '(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one', ""(11beta,17beta)-11-(4-(Dimethylamino)-phenyl)-17-hydroxy-17-(1-propynyl)estra- 4,9-dien-3-one(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 1103)"", '(11R,13S,14S,17S)-11-(4-Dimethylamino-phenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', '(1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-oxidanyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one', '(aa Beta, 17 beta)-11-(4-(dimethylamino)-phenyl)-17-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one', '11 Beta-(4-(N,N-dimethylamino)phenyl)-17alpha-(propyl-1-ynyl)-delta-4,9-estradiene-17 beta-ol-3-one', '11beta-(4-(dimethylamino)phenyl)-17beta-hydroxy-17alpha-(prop-1-yn-1-yl)estra-4,9-dien-3-one', ""11beta-(4-(N,N-dimethylamino)phenyl)-17alpha-(prop-1-ynyl)-delta 4,9-estradiene- 17beta-ol-3-one(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 1103)"", '122742-25-0', '17beta-Hydroxy-11beta-[4-(dimethylamino)-phenyl]-17alpha-(prop-1-ynyl)-estra-4,9-dien-3-one', '83203-42-3', 'Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11.beta.,17.beta.)-', 'Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11beta,17beta)-', 'Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-, (11b,17b)-', ""Mifegyne(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 1103)"", ""RU 38486(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 1103)"", 'VKHAHZOOUSRJNA-GCNJZUOMSA-N', '(non-labelled)Mifepristone-d3', 'ACT02598', 'RU486; RU 38486', 'mifepristone', 'Mifepristone', '84371-65-3']"	429.266779	4.971180000000005	positive	mcebio	pluskal_mce_1D1_D2_id
NIJGWJIOMPHDBP-UHFFFAOYSA-N	NIJGWJIOMPHDBP	CN1CCN(c2nc(N)nc(-c3ccccc3)c2)CC1	CN1CCN(c2nc(N)nc(-c3ccccc3)c2)CC1	1028327-66-3	['1028327-66-3', 'VUF 10460', 'VUF10460', '4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine', 'C15H19N5', '6-aryl-2-aminopyrimidine, 3', 'CHEMBL492884', 'SCHEMBL2167865', '4-(4-Methyl-1-piperazinyl)-6-phenyl-2-Pyrimidinamine', 'BDBM26390', 'BCP28979', 'MFCD13187037', 's6569', 'AKOS022268844', 'CS-6422', 'BS-14276', 'HY-101420', 'C71120', 'A907065', '1028327-66-3', 'VUF10460', '1028327-66-3']	269.164046	0.33636	positive	mcebio	pluskal_mce_1D1_D3_id
KJTITGSAONQVPY-UHFFFAOYSA-N	KJTITGSAONQVPY	CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1	CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1	HSF1A	['HSF1A', '1196723-93-9', '4-Ethyl-N-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-5-yl)benzenesulfonamide', '4-Ethyl-N-[1-phenyl-3-(2-thienyl)-1H-pyrazol-5-yl]-benzenesulfonamide', '4-Ethyl-N-(2-phenyl-5-thiophen-2-ylpyrazol-3-yl)benzenesulfonamide', 'HSF1A?', 'SCHEMBL1819497', 'BCP29142', 'WXB72393', 'AKOS026681562', 'CS-7837', 'BS-14537', 'HY-103000', 'D82836', 'EN300-205667', 'A905559', 'F2199-0485', 'Z2000969374', '4-Ethyl-N-[1-phenyl-3-(2-thienyl)-1H-pyrazol-5-yl]benzenesulfonamide', '4-ethyl-N-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-5-yl]benzene-1-sulfonamide', '4-ETHYL-N-[2-PHENYL-5-(THIOPHEN-2-YL)PYRAZOL-3-YL]BENZENESULFONAMIDE', 'HSF1A', 'HSF1A', '1196723-93-9']	409.091869	3.850640000000002	both	mcebio	pluskal_mce_1D1_D3_id
XTEOJPUYZWEXFI-UHFFFAOYSA-N	XTEOJPUYZWEXFI	CCCCOC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3ccnc3)cc2)cc(CC(C)C)s1	CCCCOC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3ccnc3)cc2)cc(CC(C)C)s1	477775-14-7	"['477775-14-7', 'AT2 Agonist C21', 'AT2 receptor agonist C21', 'Buloxibutid', 'M 24', 'C-21', 'butyl (3-(4-((1H-imidazol-1-yl)methyl)phenyl)-5-isobutylthiophen-2-yl)sulfonylcarbamate', 'RC2V4W0EYC', 'CHEMBL189568', 'compound 21 [PMID: 22802221]', 'M-24', 'Butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate', 'butyl 3-(4-((1H-imidazol-1-yl)methyl)phenyl)-5-isobutylthiophen-2-ylsulfonylcarbamate', 'BUTYL ((3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)-5-ISOBUTYLTHIOPHEN-2-YL)SULFONYL)CARBAMATE', 'N-[[3-[4-(1H-Imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)-2-thienyl]sulfonyl]carbamic acid butyl ester', 'Butyl [3-[4-[(1H-imidazol-1-yl)methyl]phenyl]-5-isobutylthiophen-2-yl]sulfonylcarbamate', 'Carbamic acid, ((3-(4-(1H-imidazol-1-ylmethyl)phenyl)-5-(2-methylpropyl)-2-thienyl)sulfonyl)-, butyl ester', 'Carbamic acid, [[3-[4-(1H-imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)-2-thienyl]sulfonyl]-, butyl ester', 'buloxibutid [INN]', '3-[4-(1H-imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-[(N-butyloxylcarbamate)-sulphonamide] sodium salt', 'UNII-RC2V4W0EYC', 'SCHEMBL557591', 'GTPL6918', 'C 21 [WHO-DD]', 'T2 AGONIST COMPOUND 21', 'XTEOJPUYZWEXFI-UHFFFAOYSA-N', 'BCP30872', 'CUA77514', 'BDBM50156173', 'AKOS030231077', 'AT18254', 'SB18730', 'NCGC00386668-01', 'M024/C21', 'MS-28827', 'HY-100113', 'CS-0018094', 'M-024', 'M 24;M-24;M24;C-21', 'Q27076423', 'N-Butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-sulfonamide', ""(1-((2''-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", 'butyl [3-{4-[(1H-imidazol-1-yl)methyl]phenyl}-5-(2-methylpropyl)thiophene-2-sulfonyl]carbamate', 'Carbamic acid, [[3-[4-(1H-imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)-2-thienyl]sulfon yl]-, butyl ester', 'DS-017243', 'CARBAMIC ACID,[[3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-5-(2-METHYLPROPYL)-2-THIENYL]SULFONYL]-, BUTYL ESTER', '477775-14-7', 'AT2 receptor agonist C21', '477775-14-7']"	475.159948	4.4759500000000045	both	mcebio	pluskal_mce_1D1_D3_id
GJZVQXWEIYRHBE-UHFFFAOYSA-N	GJZVQXWEIYRHBE	CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1	CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1	139667-74-6	['139667-74-6', 'Cgp 52432', 'CGP52432', 'Cgp-52432', '3-[(3,4-dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid', 'Phosphinic acid, P-[3-[[(3,4-dichlorophenyl)methyl]amino]propyl]-P-(diethoxymethyl)-', '4ZH667RFW5', '(3-((3,4-dichlorobenzyl)amino)propyl)(diethoxymethyl)phosphinic acid', 'Phosphinic acid, (3-(((3,4-dichlorophenyl)methyl)amino)propyl)(diethoxymethyl)-', 'Tocris-1246', '3-{[(3,4-dichlorophenyl)methyl]amino}propyl(diethoxymethyl)phosphinic acid', 'Biomol-NT_000239', 'UNII-4ZH667RFW5', 'C15H24Cl2NO4P', 'SCHEMBL367081', 'BPBio1_000596', 'CHEMBL1449133', 'CHEBI:91493', 'DTXSID20161147', 'BCP29115', 'EX-A4241', 'HB0958', '(3-(((3,4-Dichlorophenyl)methyl)amino)propyl)(diethoxymethyl) phosphinic acid', '3-[[(3,4-Dichlorophenyl)methyl]amino]propyl] diethoxymethyl)phosphinic acid', 'AKOS024456486', 'CGP 52432,', 'CGP 52432?', 'CGP-52432,', 'NCGC00025075-01', 'NCGC00025075-02', 'HY-103531', 'CS-0028031', 'D80638', 'SR-01000597422', 'J-007303', 'SR-01000597422-3', 'BRD-A04668240-001-01-5', 'Q27163330', '3-[(3,4-dichlorobenzyl)amino]propyl(diethoxymethyl)phosphinic acid', '[3-[[(3,4-dichlorphenyl)methyl]amino]propyl](diethoxymethyl)phosphinic acid', '3-[[(3,4-Dichlorophenyl)methyl]amino]propyl]diethoxymethyl)phosphinic acid', '[3-[[(3,4-Dichlorophenyl)methyl]amino]propyl](diethoxymethyl)-phosphinic acid', 'P-[3-[[(3,4-Dichlorophenyl)methyl]amino]propyl]-P-(diethoxymethyl)phosphinic acid', '139667-74-6', 'CGP52432', '139667-74-6']	383.082	4.045390000000003	both	mcebio	pluskal_mce_1D1_D3_id
GVGVYDCVFBGALZ-UHFFFAOYSA-N	GVGVYDCVFBGALZ	Cc1ccc2cccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1	Cc1ccc2cccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1	892711-75-0	['892711-75-0', 'CDN1163', '4-isopropoxy-N-(2-methylquinolin-8-yl)benzamide', 'N-(2-methylquinolin-8-yl)-4-propan-2-yloxybenzamide', 'CDN-1163', '4-(1-Methylethoxy)-N-(2-methyl-8-quinolinyl)benzamide', 'N-(2-methylquinolin-8-yl)-4-(propan-2-yloxy)benzamide', 'CDN 1163', 'CHEMBL1474314', 'SCHEMBL17552230', 'GTPL12968', 'CHEBI:150005', 'HMS1856A20', 'BCP31765', 'EX-A3195', 'MFCD07177494', 's6815', 'STK247976', 'AKOS000475574', 'CS-8112', 'SB73092', 'CDN-1163; CDN 1163', 'NCGC00119853-01', 'NCGC00119853-02', 'AC-35670', 'BS-17807', 'CDN1163, >=98% (HPLC)', 'HY-101455', 'D83299', 'AB01307676-01', 'D381-0414', '4-(1-methylethoxy)-N-(2-methyl-8-quinolinyl)-benzamide', 'A16951', '892711-75-0', 'CDN1163', '892711-75-0']	320.152478	3.2018600000000017	positive	mcebio	pluskal_mce_1D1_D3_id
MSJODEOZODDVGW-UHFFFAOYSA-N	MSJODEOZODDVGW	Nc1nc2c(cc(Cl)cc2)c2nc(-c3ccco3)nn12	Nc1nc2c(cc(Cl)cc2)c2nc(-c3ccco3)nn12	Cgs 15943	['Cgs 15943', '104615-18-1', 'CGS-15943', '9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine', 'CGS 15943A', 'CGS15943', '9-chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine', 'CGS-15943A', '9-Chloro-2-(2-furanyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine', 'Y5A5D5E2AQ', 'CHEMBL16687', '9-chloro-2-(2-furyl)[1,2,4]triazolo[1,5-c]quinazolin-5-amine', '9-chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine', '(1,2,4)Triazolo(1,5-c)quinazolin-5-amine, 9-chloro-2-(2-furanyl)-', '9-Chloro-2-(2-furanyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-amine', '9-Chloro-2-(2-furyl)(1,2,4)triazolo(1,5-c)quinazolin-5-amine', '[1,2,4]Triazolo[1,5-c]quinazolin-5-amine, 9-chloro-2-(2-furanyl)-', 'SMR000449284', 'SR-01000075210', 'Tocris-1699', 'CPD000449284', 'Lopac-C-199', '[1,2,4]Triazolo[1,5-c]quinazolin-5-amine,9-chloro-2-(2-furanyl)-', 'CGS-15943, solid', 'UNII-Y5A5D5E2AQ', 'Lopac0_000324', 'GTPL384', 'MLS000758223', 'MLS001423961', 'SCHEMBL1906971', 'SCHEMBL3844736', 'CHEBI:92849', 'DTXSID80146617', 'CHEBI:131351', 'HMS2051C13', 'HMS3261A09', 'HMS3268O19', 'HMS3393C13', 'HMS3412D08', 'HMS3676D08', 'EX-A4826', 'Tox21_500324', 'BDBM50004566', 'MFCD01529897', 'PDSP1_001092', 'PDSP2_001076', 'AKOS015906465', 'CCG-100792', 'CGS-15943?', 'LP00324', 'NC00042', 'SDCCGSBI-0050312.P002', 'NCGC00015193-01', 'NCGC00015193-02', 'NCGC00015193-03', 'NCGC00015193-04', 'NCGC00015193-05', 'NCGC00015193-06', 'NCGC00015193-07', 'NCGC00015193-13', 'NCGC00025264-01', 'NCGC00025264-02', 'NCGC00025264-03', 'NCGC00025264-04', 'NCGC00261009-01', 'AC-36616', 'AS-16373', 'CGS 15943, 95%', 'HY-100678', 'C-199', 'CS-0019917', 'EU-0100324', 'F86436', 'L000176', 'J-001205', 'Q5010994', 'SR-01000075210-1', 'SR-01000075210-3', 'BRD-K49049886-001-03-8', '9-Chloro-[1,2,4]triazolo[1,5-c]quinazolin-5-ylamine(CGS 15943)', '9-chloro-2-(2-furanyl)-1,2,4-triazolo[1.5-c]quinazolin-5-amine', '9-chloro-2-(furan-2-yl)[1,2,4]triazolo[1,5-c]quinazolin-5-amine', '9-CHLORO-2-(2-FURANYL)(1,2,4)TRIAZOLO(1,5-C)QUINAZOLIN-5-AMINE', '9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-ylamine', '[9-chloro-2-(furan-2-yl)-4H-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-amine', '9-chloro-2-(2-furanyl)-5,6-dihydro-1,2,4-triazolo (1,5-c)quinazolin-5-imine', '9-chloro-2-(2-furyl)-5-imino-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazoline', '9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-ylamine(CGS 15943)', 'MSJODEOZODDVGW-UHFFFAOYSA-N', 'A14327', 'Cgs 15943', 'CGS 15943', '104615-18-1']	285.041738	1.3698400000000004	positive	mcebio	pluskal_mce_1D1_D3_id
UJZOKTKSGUOCCM-LLVKDONJSA-N	UJZOKTKSGUOCCM	CCCCCCCCOC(=O)C(O)CCC(=O)O	CCCCCCCCOC(=O)[C@H](O)CCC(=O)O	1391194-67-4	['1391194-67-4', '(2R)-Octyl-alpha-hydroxyglutarate', '(R)-2-Hydroxy-pentanedioic acid 1-octyl ester', '(2R)-Octyl-2-HG', '(2R)-Octyl-|A-hydroxyglutarate', '(4R)-4-hydroxy-5-octoxy-5-oxopentanoic acid', '(2R)-2-Hydroxy-pentanedioic acid 1-octyl ester', '(r)-4-hydroxy-5-(octyloxy)-5-oxopentanoic acid', '(2R)-Octyl-a-hydroxyglutarate', '2R-Octyl-alpha-hydroxyglutarate', 'SCHEMBL18280797', '(2R)-Octyl-??-hydroxyglutarate', 'MFCD30735809', 'AKOS040744394', 'CS-7863', 'MS-23669', '(R)-2-Hydroxy-pentanedioicacid1-octylester', 'HY-103641', '(4R)-4-HYDROXY-5-(OCTYLOXY)-5-OXOPENTANOIC ACID', '(2R)-Octyl-α-hydroxyglutarate', '1391194-67-4', '(2R)-Octyl-α-hydroxyglutarate', '1391194-67-4']	260.162374	2.1158	negative	mcebio	pluskal_mce_1D1_D3_id
WXRGFPHDRFQODR-ICLZECGLSA-N	WXRGFPHDRFQODR	CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2ccc3c(N)ncnc32)C(O)C1O	CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O	EPZ004777	['EPZ004777', '1338466-77-5', '1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea', 'EPZ 004777', 'CHEMBL2169919', '7-{5-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Propan-2-Yl)amino]-5-Deoxy-Beta-D-Ribofuranosyl}-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine', 'WXRGFPHDRFQODR-ICLZECGLSA-N', '0QK', 'GTPL7377', 'SCHEMBL9274416', 'DTXSID30719178', 'CHEBI:124920', '1-(3-((((2R,3S,4R,5R)-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-tert-butylphenyl)urea', 'EX-A1764', 'BDBM50396023', 'NSC775852', 'NSC780043', 's7353', 'AKOS022185751', 'CCG-269958', 'EPZ004777?', 'NSC 775852', 'NSC-775852', 'NSC-780043', 'NCGC00356803-03', 'NCGC00356803-12', 'AC-27388', 'BE162783', 'HY-15227', 'SW219207-1', 'C72346', 'A848928', 'Q27077205', '3-[3-({[(2R,3S,4R,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(propan-2-yl)amino)propyl]-1-(4-tert-butylphenyl)urea', '3-[3-({[(2R,3S,4R,5R)-5-{4-AMINOPYRROLO[2,3-D]PYRIMIDIN-7-YL}-3,4-DIHYDROXYOXOLAN-2-YL]METHYL}(ISOPROPYL)AMINO)PROPYL]-1-(4-TERT-BUTYLPHENYL)UREA', '7-[5-Deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(3-((((2R,3S,4R,5R)-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-tert-butylphenyl)urea', 'EPZ-004777', 'Daclatasvir (BMS790052 pound(c)', '7-[5-Deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-?-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'EPZ004777', 'EPZ004777', '1338466-77-5']	539.322003	1.6080500000000015	both	mcebio	pluskal_mce_1D1_D3_id
SXOZSDJHGMAEGZ-IGKKHSBFSA-N	SXOZSDJHGMAEGZ	CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1OC(C)=O	CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C	77307-50-7	"['77307-50-7', 'SL 0101-1', 'SL0101', 'SL-0101', 'CHEMBL240954', '5,7-Dihydroxy-2-(4-Hydroxyphenyl)-4-Oxo-4h-Chromen-3-Yl 3,4-Di-O-Acetyl-6-Deoxy-Alpha-L-Mannopyranoside', '735315-15-8', 'SL 0101', '3ubd', 'SL0101-1', 'SCHEMBL4371341', 'SXOZSDJHGMAEGZ-IGKKHSBFSA-N', 'DTXSID801197567', 'kaempferol-3-O-(3,4-di-O-acetyl-alpha-L-rhamnopyranoside)', 'CDA30750', 'BDBM50241294', 'AKOS030621758', 'AC-29057', 'HY-15237', 'MS-29586', 'CS-0003824', 'Q27465395', 'Z2216897437', ""kaempferol 3-O-(3'''',4''''-di-O-acetyl-alpha-L-rhamnopyranoside"", ""Kaempferol 3-O-(3'',4''-di-O-acetyl-alpha-L-rhamnopyranoside)"", '(2S,3S,4S,5R,6S)-6-((5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-5-hydroxy-2-methyltetrahydro-2H-pyran-3,4-diyl diacetate', '(2S,3S,4S,5R,6S)-6-((5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-5-hydroxy-2-methyltetrahydro-2H-pyran-3,4-diyldiacetate', 'SL0', '77307-50-7', 'SL 0101-1', '77307-50-7']"	516.126776	0.1665099999999999	both	mcebio	pluskal_mce_1D1_D3_id
OVRNDRQMDRJTHS-ZTVVOAFPSA-N	OVRNDRQMDRJTHS	CC(=O)NC1C(O)OC(CO)C(O)C1O	CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2-Acetamido-2-Deoxy-D-Mannopyranose	['2-Acetamido-2-Deoxy-D-Mannopyranose', '2-Acetamido-2-Deoxy-D-Mannopyranoside', '2-Acetamido-2-Deoxy-D-Mannose', '2-Acetamido-2-Deoxy-Mannopyranose', '2-Acetamido-2-Deoxy-Mannopyranoside', '2-Acetamido-2-Deoxy-Mannose', '2-Deoxy-2-Acetamido-D-Mannopyranose', '2-Deoxy-2-Acetamido-D-Mannopyranoside', '2-Deoxy-2-Acetamido-D-Mannose', '2-Deoxy-2-Acetamido-Mannopyranose', '2-Deoxy-2-Acetamido-Mannopyranoside', '2-Deoxy-2-Acetamido-Mannose', 'D-ManNAc', 'ManNAc', 'N-Acetyl-D-Mannosamine', 'N-Acetyl-Mannosamine', 'N-acetylmannosamine', 'CHEBI:63153', 'CHEMBL509437', '1136-44-3', '2-(Acetylamino)-2-deoxymannopyranose', 'N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide', 'n-acetyl mannosamine', 'N-Acetylmannosamine; ManNAc', 'C8H15NO6', '6-Acetamido-6-deoxy-acpha-D-glucopyranose', 'bmse000056', 'SCHEMBL5031262', 'OVRNDRQMDRJTHS-ZTVVOAFPSA-N', 'BDBM50466361', 'MFCD00046758', 'AKOS024438105', 'hexopyranose, 2-(acetylamino)-2-deoxy-', 'Mannopyranose, 2-(acetylamino)-2-deoxy-', 'PS-11250', 'CS-0130226', 'NS00074238', 'C00645', 'E81522', 'EN300-7363289', '2-ACETAMIDO-2-DEOXY-D-MANNOPYRANOSE HYDRATE', 'Q27132427', 'WURCS=2.0/1,1,0/(a1122h-1x_1-5_2*NCC/3=O)/1/', 'N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide', 'N-((3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide', '7772-94-3', 'Cyclic N-Acetyl-mannosamine', '2-(Acetamido)-2-deoxy-D-mannopyranose', '2-(Acetylamino)-2-deoxy-D-mannopyranose', 'WURCS=2.0/1,1,0/[a1122h-1x_1-5_2*NCC/3=O]/1/', '3615-17-6', '2-Acetamido-2-Deoxy-D-Mannopyranose', 'N-Acetyl-D-mannosamine', '3615-17-6']	221.089937	-3.077599999999999	both	mcebio	pluskal_mce_1D1_D3_id
RGJOEKWQDUBAIZ-IBOSZNHHSA-N	RGJOEKWQDUBAIZ	CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS	coenzyme A	"['coenzyme A', 'CoASH', '85-61-0', 'CoA-SH', 'CoA', 'Zeel', 'Depot-Zeel', 'HSCoA', 'Aluzime', 'Coenzym A', 'co-enzyme-A', 'Coenzyme ASH', 'Phosphoteric T-C6', 'HS-CoA', 'COENZYME_A', 'SAA04E81UX', 'CHEBI:15346', ""3'-phosphoadenosine-(5')diphospho(4')pantatheine"", '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate', '143180-18-1', 'Co-A-SH', '85-61-0 (anhydrous)', 'Reduced CoA', '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate', ""3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}"", ""Adenosine 5'-(trihydrogen diphosphate) 3'-(dihydrogen phosphate) P'-[(R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester"", 'UNII-SAA04E81UX', 'Coalip', 'Lucina', 'coenzymes A', 'S-propanoate', 'coenzyme-A', 'CoA hydrate', 'Koenzym A', 'S-propanoic acid', 'Thiol-CoA', 'S-propanoate CoA', 'S-propionate CoA', 'D-Coenzyme A', 'Coenzyme A-SH', ""ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 3'-(DIHYDROGEN PHOSPHATE) P'-((R)-3-HYDROXY-4-((3-((2-MERCAPTOETHYL)AMINO)-3-OXOPROPYL)AMINO)-2,2-DIMETHYL-4-OXOBUTYL) ESTER"", ""ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), 3'-(DIHYDROGEN PHOSPHATE), P'-(3-HYDROXY-4-((3-((2-MERCAPTOETHYL)AMINO)-3-OXOPROPYL)AMINO)-2,2-DIMETHYL-4-OXOBUTYL) ESTER, (R)-"", ""Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester, (R)-"", 'co-A', 'EINECS 201-619-0', 'S-propanoate Coenzyme A', 'S-propionate Coenzyme A', 'COENZYME A [MI]', 'COENZYME A [HPUS]', 'COENZYME A [INCI]', 'COENZYME A [MART.]', 'COENZYME A [WHO-DD]', 'GTPL3044', 'CHEMBL1213327', 'SCHEMBL18180012', 'Coenzyme A hydrate  (free acid)', 'MCC2008', '4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-N-((Z)-3-hydroxy-3-((2-mercaptoethyl)imino)propyl)-3,3-dimethylbutanimidic acid', 'BDBM50367033', 'AKOS025310810', 'DB01992', 'HY-128851', 'CS-0100923', 'C00010', 'A904100', 'EN300-20600009', '(((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy((R)-3-hydroxy-2,2-dimethyl-3-((2-((2-sulfanylethyl)carbamoyl)ethyl)carbamoyl)propoxy)phosphoryl)oxy)phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acid', '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)', '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl 3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate', '{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid', '9H-purin-6-amine,9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-beta-D-ribofuranosyl]-', 'RGJOEKWQDUBAIZ-IBOSZNHHSA-N', 'coenzyme A', 'Coenzyme A', '85-61-0']"	767.115209	-2.474329999999996	missing	mcebio	pluskal_mce_1D1_D4_id
LDQKDRLEMKIYMC-XMMPIXPASA-N	LDQKDRLEMKIYMC	O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCCC(C(=O)N3CCOCC3)C2)CC1	O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1	591778-68-6	"['591778-68-6', 'CP-640186', 'CP 640186', ""(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine"", 'CP640186', ""(R)-anthracen-9-yl(3-(morpholine-4-carbonyl)-[1,4'-bipiperidin]-1'-yl)methanone"", '[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone', 'UNII-04L1E4J3ZT', '04L1E4J3ZT', 'CHEMBL208943', 'CHEBI:45293', ""(Anthracen-9-yl)((3R)-3-((morpholin-4-yl)carbonyl)(1,4')bipiperidinyl-1'-yl)methanone"", ""Methanone, ((3R)-1'-(9-anthracenylcarbonyl)(1,4'-bipiperidin)-3-yl)-4-morpholinyl-"", ""Morpholine, 4-(((3R)-1'-(9-anthracenylcarbonyl)(1,4'-bipiperidin)-3-yl)carbonyl)-"", ""(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine"", 'RCP', ""(3R)-1'-(ANTHRACENE-9-CARBONYL)-3-(MORPHOLINE-4-CARBONYL)-1,4'-BIPIPERIDINE"", ""{(3R)-1'-(anthracen-9-ylcarbonyl)[1,4'-bipiperidin]-3-yl}(morpholin-4-yl)methanone"", '1w2x', 'LDQKDRLEMKIYMC-XMMPIXPASA-N', 'SCHEMBL976549', 'GTPL12243', 'EX-A2042', 'BDBM50189617', 'MFCD25976696', 'AKOS027254693', 'compound 1 [PMID: 16973360]', 'NCGC00371124-02', 'AC-31461', 'HY-15259', 'MS-29027', 'CP 640,186', 'EN300-18161237', 'Q27120595', ""(3R)-1''-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4''-bipiperidine"", ""(3R)-1''-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4''-bipiperidine"", ""(3R)-Anthracen-9-yl-[3-(morpholine-4-carbonyl)-[1,4']bipiperidinyl-1'-yl]-methanone"", ""{(3R)-1''-(anthracen-9-ylcarbonyl)[1,4''-bipiperidin]-3-yl}(morpholin-4-yl)methanone"", '630111-13-6', 'CP-640186 hydrochloride', 's6753', '(R)-anthracen-9-yl(3-(morpholine-4-carbonyl)-[1,4-bipiperidin]-1-yl)methanone', '591778-70-0', 'CP-640186 (hydrochloride)', 'CP-640186 Hcl', 'CP640186 HCl', ""(R)-anthracen-9-yl(3-(morpholine-4-carbonyl)-[1,4'-bipiperidin]-1'-yl)methanone hydrochloride"", '591778-70-0 (HCl)', 'CP 640186 HCl', 'SCHEMBL6181697', 'EX-A2042A', 'HY-15259A', 'CS-3135', 'AS-58434', 'C75765', 'CP-640186 hydrochloride, >=95% (HPLC)', 'Z3247611649', ""(3R)-1'-(anthracene-9-carbonyl)-3-(morpholine-4-carbonyl)-1,4'-bipiperidine hydrochloride"", '[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone;hydrochloride', '591778-68-6', 'CP-640186 (hydrochloride)', '591778-70-0']"	485.267842	3.256850000000002	positive	mcebio	pluskal_mce_1D1_D4_id
ZYFDNIOIEFZULT-UHFFFAOYSA-N	ZYFDNIOIEFZULT	O=C(O)c1c(S)cccn1	O=C(O)c1c(S)cccn1	3-Mercaptopicolinic acid	['3-Mercaptopicolinic acid', '14623-54-2', '3-sulfanylpyridine-2-carboxylic acid', 'Skf 34288', '2-Pyridinecarboxylic acid, 3-mercapto-', '3-Mercaptopicolinic acid HCl', '3-Mercaptopicolinate', '7XW1R5R974', '3-Mercapto-2-pyridinecarboxylic acid', '3-Mercaptopyridine-2-carboxylic acid', 'SK&F 34288', 'UNII-7XW1R5R974', '3-Mercapto-2-pyridinecarboxylic Acid Hydrochloride', '1WD', '3-Mercaptopicolinicacid', 'SCHEMBL918811', '3-Mercaptopicolinic acid (MPA)', 'CHEMBL3247165', 'DTXSID90163330', 'ZYFDNIOIEFZULT-UHFFFAOYSA-N', 'BDBM181109', 'PICOLINIC ACID, 3-MERCAPTO-', 'SKF-34288', 'AKOS006273680', 'DB-082007', 'NS00024780', 'A906453', 'W-201292', 'Q27268995', 'FT-0722260', '320386-54-7', 'SKF-34288 (hydrochloride)', '3-Mercaptopicolinic Acid Hydrochloride', '3-Mercaptopicolinic Acid, Hydrochloride', '3-sulfanylpyridine-2-carboxylic acid;hydrochloride', '3-Mercaptopicolinic acid (hydrochloride)', 'SKF-34288 hydrochloride', 'DTXSID90641042', 'MFCD01320417', 'AS-79457', 'HY-128923', 'CS-0102483', 'FT-0671101', 'D94966', 'A904188', 'J-018609', '3-Sulfanylpyridine-2-carboxylic acid--hydrogen chloride (1/1)', '3-Mercaptopicolinic acid', 'SKF-34288 (hydrochloride)', '320386-54-7']	155.004099	0.90578	missing	mcebio	pluskal_mce_1D1_D4_id
UAIUNKRWKOVEES-UHFFFAOYSA-N	UAIUNKRWKOVEES	Cc1c(N)c(C)cc(-c2cc(C)c(N)c(C)c2)c1	Cc1c(N)c(C)cc(-c2cc(C)c(N)c(C)c2)c1	54827-17-7	"['54827-17-7', ""3,3',5,5'-TETRAMETHYLBENZIDINE"", ""3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine"", 'TMB', ""3,5,3',5'-Tetramethylbenzidine"", 'tmb substrate', 'bm blue', ""3,3',5,5'-tetramethyl benzidine"", 'MFCD00007748', ""3,3',5,5'-tetramethylbiphenyl-4,4'-diamine"", '3B3T5CB8EO', '4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline', ""4,4'-Bi-2,6-xylidine"", ""3,3',5,5'-Tetramethyl(1,1'-biphenyl)-4,4'-diamine"", ""3,3',5,5'-Tetramethyl-(1,1'-biphenyl)-4,4'-diamine"", ""(1,1'-Biphenyl)-4,4'-diamine, 3,3',5,5'-tetramethyl-"", ""[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-"", 'DTXSID5026120', ""4,4'-Diamino-3,3',5,5'-tetramethylbiphenyl"", ""3,3',5,5'-tetramethylbenzidine (tmb)"", 'DTXCID406120', 'CCRIS 4727', 'CAS-54827-17-7', ""3,3',5,5'-Tetramethylbenzidine, free base"", 'HSDB 4331', 'EINECS 259-364-6', 'UNII-3B3T5CB8EO', 'BRN 2808541', ""3,3',5',5-tetramethylbenzidine"", ""3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate"", 'Sure Blue TMB', ""3,3',5,5'-Tetramethylbenzidine dihydrochloride dihydrate"", 'TMB Blotting Plus', 'COLORBURST BLUE', 'POTASSIUM-BLUE MAX', 'SCHEMBL9669', 'YSWG199', 'MLS002302991', 'BIDD:GT0611', 'CHEMBL1331128', ""3,3'5,5'-tetramethylbenzidine"", ""3,3',5,5'-tetramethylbenzidin"", ""3,3,5',5'-Tetramethylbenzidine"", 'HMS3039D06', ""3,3',5,5'-tetramethyl-benzidine"", 'BCP29480', 'Tox21_201500', 'Tox21_303150', 'AKOS015951007', 'AC-7488', 'AM62715', 'NCGC00091075-01', 'NCGC00091075-02', 'NCGC00257085-01', 'NCGC00259051-01', 'AS-12643', 'BP-27867', 'BP-27868', 'HY-15930', 'SMR001307307', 'SY012853', ""3,3',5,5'-Tetramethylbenzidine, Reagent"", 'DB-021794', ""3,3',5,5'-Tetramethylbenzidine, >=99%"", 'NS00015731', 'T1023', 'T2573', ""3,3',5,5'-TETRAMETHYLBENZIDINE [MI]"", 'O10897', 'T-2095', 'T-2100', 'T-2101', 'T-2102', ""3,3',5,5'-TETRAMETHYLBENZIDINE [HSDB]"", ""3,3',5,5'-Tetramethylbenzidine, standard for GC"", 'A830377', ""3,3',5,5'-Tetramethylbenzidine, >=98% (TLC)"", 'Q2259258', '1-AMINO-1,2,3,4-TETRAHYDRO-1-NAPHTHOICACID', ""3,3',5,5'-Tetramethylbenzidine, >=98.0% (NT)"", ""(1,1'-Biphenyl)-4,4-diamine, 3,3',5,5'-tetramethyl-"", ""3,3',5,5'-Tetramethyl[1,1'-biphenyl]-4,4'-diamine #"", ""3,3',5,5'-Tetramethylbenzidine, tablet, 1 mg substrate per tablet"", ""BM Blue POD Substrate, soluble, 3,3'-5,5'-Tetramethylbenzidine (TMB)"", '3,3 inverted exclamation mark ,5,5 inverted exclamation mark -Tetramethylbenzidine', 'BM blue;3,3 inverted exclamation marka,5,5 inverted exclamation marka-Tetramethylbenzidine', '3,3 OE,5,5 OE-Tetramethylbenzidine pound>>BM blue; Sure Blue TMB; TMB Blotting Plus; TMB substrate pound>>TMB', 'InChI=1/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H', 'Sure Blue TMBBM blue', 'FT-0614007', 'TMBZ', 'tmb plus', 'tmb, soluble', 'tmb-e', 'tmb/h', 'tmb/m', 'tmb+ one-step substrate system', 'tmb-m', 'tmb/e', 'tmb blue one-step substrate system', ""3,3',5,5'-tetramethylbenzidine substrate"", ""3,3',5,5'-tetramethylbenzidine liquid substrate, super slow"", ""3,3',5,5',tetramethyl benzidine"", ""3,3',5,5'-tetramethylbenzidine liquid substrate, slow kinetic form"", ""3, 3',5 ,5'-tetramethylbenzidine liquid substrate, supersensitive"", 'BM blue; Sure Blue TMB', '54827-17-7', 'TMB', '54827-17-7']"	240.162649	2.3916000000000004	missing	mcebio	pluskal_mce_1D1_D4_id
HJWUQHBYOGZTTM-UHFFFAOYSA-N	HJWUQHBYOGZTTM	CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1	CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1	N,N-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline	"['N,N-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline', 'GNF-Pf-329', '1-Methyl-2-[(E)-4-(dimethylamino)styryl]pyridinium', 'o-DPD', '2156-29-8', '2-Di-1-ASP', '2-[4-(Dimethylamino)styryl]-1-methylpyridinium iodide', 'DASPI', '2M2PM', 'o-Daspmi', '3KU9H26WAL', '2-(4-(dimethylamino)styryl)-1-methylpyridinium', '2-(4-Dimethylaminostyryl)-1-methylpyridinium iodide', 'NSC 10517', '2-(p-(Dimethylamino)styryl)-1-methylpyridinium iodide', '2-(4-(Dimethylamino)styryl)-1-methylpyridin-1-ium iodide', '2-(p-Dimethylaminostyryl)pyridine methiodide', '2-(p-(Dimethylamino)styryl)pyridine methiodide', 'N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;iodide', '2-(4-(dimethylamino)styryl)-1-methylpyridinium iodide', '2-[p-(dimethylamino)styryl]-1-methylpyridinium iodide', 'Pyridinium, 2-(p-(dimethylamino)styryl)-1-methyl-, iodide', '2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium iodide', '2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide', 'Pyridinium, 2-(2-(4-(dimethylamino)phenyl)ethenyl)-1-methyl-, iodide', 'Pyridinium, 2-((1E)-2-(4-(dimethylamino)phenyl)ethenyl)-1-methyl-, iodide', 'Pyridinium, 2-(2-(4-(dimethylamino)phenyl)ethenyl)-1-methyl-, iodide (1:1)', 'Pyridinium, 2-(2-(4-(dimethylamino)phenyl)ethenyl)-1-methyl-, iodide, (E)-', 'Pyridinium, 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methyl-, iodide (1:1)', 'CHEBI:51600', 'D 308 (dye)', 'NSC-10517', 'A-7', 'EINECS 218-460-8', 'UNII-3KU9H26WAL', 'SCHEMBL592724', 'Pyridinium, 2-(p-(dimethylamino)styryl)-1-methyl-. iodide', 'AKOS001032234', 'AS-56261', 'HY-135009', 'CS-0109041', '2-(p-(dimethylamino)styryl)-1-methylpyridinium', 'E84146', '2-(para-(dimethylamino)styryl)-1-methylpyridinium', '2-(p-(dimethylamino)styryl)-1-pyridinium methiodide', 'Q27122672', 'Z56762420', '2-[4-(dimethyl-amino)styryl]-1-methylpyridinium iodide', '(E)-2-(4-(dimethylamino)styryl)-1-methylpyridinium iodide', ""omega-(N'-Methylpyridyl-2')-4-dimethylaminostyrene iodide"", 'Pyridinium iodide, 2-[p-(dimethylamino) styryl]-1-methyl-', "".OMEGA.-(N'-METHYLPYRIDYL-2')-4-DIMETHYLAMINOSTYRENE IODIDE"", '2-[4-(Dimethylamino)styryl]-1-methylpyridinium iodide, Dye content 95 %', '1694-48-0', 'N,N-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline', '2-Di-1-ASP', '2156-29-8']"	239.154275	2.2574700000000005	positive	mcebio	pluskal_mce_1D1_D4_id
FDVSOQRNTAPCHB-UHFFFAOYSA-N	FDVSOQRNTAPCHB	CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1	CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1	364042-47-7	['364042-47-7', 'A 419259', '479501-40-1', 'RK20448-Trihydrochloride', '7-[trans-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine', 'RK 20449', 'a-419259 trihydrochloride', '7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine', 'A-419259', 'CHEMBL45177', 'CHEMBL47203', '7-[cis-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine', 'A419259', 'Pyrrolo[2,3-d]pyrimidine 1', 'VSE', 'Kinome_2527', 'RK-20448', 'RK2044 HCK inhibitor', 'BDBM8793', 'CHEMBL1997617', 'SCHEMBL14106768', 'SCHEMBL14183078', 'SCHEMBL16752413', 'SCHEMBL16752462', 'SCHEMBL19546827', 'FDVSOQRNTAPCHB-YHBQERECSA-N', 'BDBM243041', 'RK20449 HCK inhibitor (Cis)', 'BCP25094', 'BDBM50114585', 'AKOS030526794', 'AKOS037653309', 'CS-1704', 'GS-9009', 'RK20448', 'NCGC00370980-02', 'HY-15764', 'RK 20448', 'G14413', 'Q27467116', 'Q27467117', '(R)-7-[4-(4-Methyl-piperazin-1-yl)-cyclohexyl]-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine', '5-(4-phenoxyphenyl)-7-[(1r,4r)-4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine', '5-(4-phenoxyphenyl)-7-[(1s,4s)-4-(4-methylpiperazin-1-yl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '7-[trans-4-(4-methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'RK-20449', 'A14323', '4-Amino-5-(4-phenoxyphenyl)-7-[4alpha-(4-methylpiperazino)cyclohexane-1alpha-yl]-7H-pyrrolo[2,3-d]pyrimidine', '1435934-25-0', 'A 419259 (trihydrochloride)', 'A 419259 trihydrochloride', 'RK 20449 trihydrochloride', '7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;trihydrochloride', '7-((1r,4r)-4-(4-methylpiperazin-1-yl)cyclohexyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine trihydrochloride', 'RK-20449 trihydrochloride', 'BCP25095', 'EX-A1443', 'HY-15764A', 'AKOS024457870', 'AKOS032960485', 'CS-1705', '7-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl )-7H-pyrrolo[2,3-d]pyrimidin-4-amine trihydrochloride', 'AC-36847', 'MS-30537', 'A-419259 trihydrochloride, >=98% (HPLC)', 'F84980', 'A909639', 'A913772', 'J-007843', '5-(4-phenoxyphenyl)-7-[(1r,4r)-4-(4-methylpiperazin-1-yl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine trihydrochloride', '7-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-Pyrrolo[2,3-d]pyrimidin-4-amine trihydrochloride', '364042-47-7', 'A 419259 (trihydrochloride)', '1435934-25-0']	482.27941	3.0900300000000014	positive	mcebio	pluskal_mce_1D1_D4_id
DGBKNTVAKIFYNU-UHFFFAOYSA-N	DGBKNTVAKIFYNU	CC(C)c1noc(C2CCN(c3ncnc(Nc4c(F)cc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1	CC(C)c1noc(C2CCN(c3ncnc(Nc4c(F)cc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1	733750-99-7	['733750-99-7', 'AR 231453', 'AR231453', 'N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine', 'AR-231453', 'N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine', 'CHEMBL461384', '07Z1P4981I', '(2-Fluoro-4-(methanesulfonyl)phenyl)(6-(4-(3-isopropyl-(1,2,4)oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-yl)amine', '4-Pyrimidinamine, N-(2-fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-(1-methylethyl)-1,2,4-oxadiazol-5-yl)-1-piperidinyl)-5-nitro-', '(2-Fluoro-4-methanesulfonyl-phenyl)-{6-[4-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-5-nitropyrimidin-4-yl}-amine', 'N-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine', 'N-(2-fluoro-4-methanesulfonylphenyl)-(6-[4-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-5-nitropyrimidin-4-yl)amine', 'C21H24FN7O5S', 'AR-231,453', 'UNII-07Z1P4981I', '[2-Fluoro-4-(methanesulfonyl)phenyl][6-[4-(3-isopropyl-[1,2,4]oxadiazol-5-yl)piperidin-1-yl]-5-nitropyrimidin-4-yl]amine', 'SCHEMBL114213', 'GTPL5653', 'SCHEMBL2734562', 'DTXSID80223614', 'BCP08600', 'EX-A2992', 'BDBM50244791', 'ZB1517', 'AKOS016011527', 'CS-2475', 'NCGC00386584-02', 'AC-36279', 'BA165448', 'CID 24939268', 'HY-15564', 'DB-327657', 'AR231453, >=98% (HPLC)', 'D82582', 'Q4653529', '898528-64-8', '8WL', 'N-(2-fluoro-4-methanesulfonylphenyl)-(6-[4-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-5-nitro-pyrimidin-4-yl)amine', 'N-(2-FLUORO-4-METHANESULFONYLPHENYL)-6-[4-(3-ISOPROPYL-1,2,4-OXADIAZOL-5-YL)PIPERIDIN-1-YL]-5-NITROPYRIMIDIN-4-AMINE', '733750-99-7', 'AR 231453', '733750-99-7']	505.154366	1.82153	both	mcebio	pluskal_mce_1D1_D4_id
NCLGDOBQAWBXRA-PGRDOPGGSA-N	NCLGDOBQAWBXRA	Cc1nn(-c2c(C(Oc3nc(N)nc(-c4ccc(CC(N)C(=O)O)cc4)c3)C(F)(F)F)ccc(Cl)c2)cc1	Cc1nn(-c2c([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)ccc(Cl)c2)cc1	Telotristat	['Telotristat', '1033805-28-5', 'LP-778902', 'UNII-381V4FCV2Z', '381V4FCV2Z', 'LP 778902', 'DTXSID60145805', '(2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoic acid', '(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid', '(S)-2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoic acid', '2S)-2-AMINO-3-(4-(2-AMINO-6-(((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHYL)OXY)PYRIMIDIN-4-YL)PHENYL)PROPANOIC ACID', 'Telotristat [USAN]', 'Telotristat [USAN:INN]', 'telotristatum', 'TELOTRISTAT [MI]', 'TELOTRISTAT [INN]', 'Telotristat (USAN/INN)', 'Telotristat, LP778902', 'TELOTRISTAT [WHO-DD]', 'SCHEMBL612353', 'CHEMBL2103855', 'DTXCID4068296', 'A16AX15', 'CHEBI:177736', 'EX-A1620', 'BDBM50145648', 'HY-13055B', 'MFCD20528907', 'AKOS027338710', 'DB14218', 'NCGC00485953-01', 'AC-35764', 'MS-30026', 'D09973', 'F86418', 'Q27256725', '(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-triluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid', '4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2- TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINE', '4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINE', 'L-PHENYLALANINE, 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)- 2,2,2-TRIFLUOROETHOXY)-4-PRYRIMIDINYL)-', 'L-PHENYLALANINE, 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)-4-PRYRIMIDINYL)-', 'LP778902;LP 778902;LP-778902', 'Telotristat', 'Telotristat', '1033805-28-5']	546.139401	2.932940000000002	negative	mcebio	pluskal_mce_1D1_D4_id
XTULMSXFIHGYFS-VLSRWLAYSA-N	XTULMSXFIHGYFS	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF	Fluticasone furoate	['Fluticasone furoate', 'Veramyst', '397864-44-7', 'Avamys', 'Allermist', 'Furamist', 'Arnuity Ellipta', 'Alisade', 'Ennhale', 'Flonase Sensimist', 'GSK 685 698', 'fluticasonum furoas', 'UNII-JS86977WNV', 'GW685698X', 'GSK 685698', 'GW 685698X', 'GW-685698X', 'JS86977WNV', 'furoate de fluticasone', 'furoato de fluticasona', 'CHEBI:74899', 'GSK685968', 'GSK-685968', 'Flonase Sensimist Allergy Relief', 'BREO ELLIPTA COMPONENT FLUTICASONE FUROATE', 'ARNUITY ELLIPTA COMPONENT FLUTICASONE FUROATE', 'FLUTICASONE FUROATE COMPONENT OF BREO ELLIPTA', 'TRELEGY ELLIPTA COMPONENT FLUTICASONE FUROATE', 'FLUTICASONE FUROATE COMPONENT OF ARNUITY ELLIPTA', 'FLUTICASONE FUROATE COMPONENT OF TRELEGY ELLIPTA', 'FLUTICASONE FUROATE (MART.)', 'FLUTICASONE FUROATE [MART.]', '(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-17-(((fluoromethyl)thio)carbonyl)-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl-2-furancarboxylate', '(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(((fluoromethyl)thio)carbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl furan-2-carboxylate', '[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate', '6alpha,9-Difluoro-17-(((fluoromethyl)sulfanyl)carbonyl)-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl furan-2-carboxylate', 'Fluticasone furoate [USAN:INN]', 'Veramyst (TN)', '(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate', '6alpha,9-Difluoro-17-[[(fluoromethyl)sulfanyl]carbonyl]-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl furan-2-carboxylate', '6alpha,9-difluoro-17beta-(((fluoromethyl)sulfanyl)carbonyl)-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl 2-furoate', '6alpha,9-difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl 2-furoate', 'GW6', 'CHEMBL1676', 'SCHEMBL140504', 'FLUTICASONE FUROATE [MI]', 'GTPL10892', 'FLUTICASONE FUROATE [INN]', 'FLUTICASONE FUROATE [JAN]', 'gw685698', 'DTXSID401024827', 'FLUTICASONE FUROATE [USAN]', 'FLUTICASONE FUROATE [VANDF]', 'BCP18136', 'BDBM50354851', 'FLUTICASONE FUROATE [WHO-DD]', 's6487', 'FLONASE SENSIMISTALLERGY RELIEF', 'Fluticasone furoate (JAN/USAN/INN)', 'AKOS040744839', 'FLUTICASONE FUROATE [EMA EPAR]', 'DB08906', 'FLUTICASONE FUROATE [ORANGE BOOK]', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-17-((2- furanylcarbonyl)oxy)-11-hydroxy-16-methyl-3-oxo-, S-(fluoromethyl) ester, (6alpha,11beta,16alpha,17alpha)-', 'HY-15234', 'MS-29934', 'Avamys pound>> Veramyst pound>> Allermist', 'GW-685698', 'CS-0003822', 'drosta-1,4-dien-17-yl furan-2-carboxylate', 'NS00006583', 'D06315', 'E86983', 'EN300-19659651', 'Q2166700', '(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate', '(6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-17-(((FLUORO-METHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL 2-FURANCARBOXYLATE', '(6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-17-(((FLUOROMETHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL 2-FUROATE', '(6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-17-(((FLUOROMETHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL-2-FURANCARBOXYLATE', '(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan', '(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-Difluoro-17-{[(Fluoromethyl)sulfanyl]carbonyl}-11-Hydroxy-16-Methyl-3-Oxoandrosta-1,4-Dien-17-Yl Furan-2-Carboxylate', '(6alpha,11beta,16alpha,17alpha)-6,9-DIFLUORO-17-(((FLUORO-METHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL 2-FURANCARBOXYLATE', '(6alpha,11beta,16alpha,17alpha)-6,9-DIFLUORO-17-(((FLUOROMETHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL 2-FUROATE', '6alpha,9-Difluoro-17beta-((fluoromethylsulfanyl)carbonyl)-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl  furan-2-carboxylate', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-17-((2-     furanylcarbonyl)oxy)-11-hydroxy-16-methyl-3-oxo-, S-(fluoromethyl) ester, (6alpha,11beta,16alpha,17alpha)-', 'ANDROSTA-1,4-DIENE-17-CARBOTHIOIC ACID, 6,9-DIFLUORO-17-((2-FURANYLCARBONYL)OXY)-11-HYDROXY-16-METHYL-3-OXO-, S-(FLUOROMETHYL) ESTER, (6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-17-((2-furanylcarbonyl)oxy)-11-hydroxy-16-methyl-3-oxo-, S-(fluoromethyl) ester, (6alpha,11beta,16alpha,17alpha)-', 'Fluticasone furancarboxylate', '911210-90-7', 'Fluticasone furoate', 'Fluticasone furoate', '397864-44-7']	538.163694	4.8720900000000045	both	mcebio	pluskal_mce_1D1_D4_id
VQPFSIRUEPQQPP-MXBOTTGLSA-N	VQPFSIRUEPQQPP	CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	Anamorelin	"['Anamorelin', '249921-19-5', 'Anamorelin [INN]', 'RC 1291', 'DD5RBA1NKF', 'RC-1291', 'UNII-DD5RBA1NKF', 'ONO-7643', '3-piperidinecarboxylic acid, 1-[(2R)-2-[(2-amino-2-methyl-1-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]-3-(phenylmethyl)-, 1,2,2-trimethylhydrazide, (3R)-', 'ST-1291', '2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide', '3-Piperidinecarboxylic acid, 1-(2-methylalanyl-D-tryptophyl)-3-(phenylmethyl)-, trimethylhydrazide, (3R)-', 'RC-1291;ONO-7643', 'ANAMORELIN [MI]', 'ONO-7643;Anamorelin', 'ANAMORELIN [WHO-DD]', 'SCHEMBL935751', 'CHEMBL2110579', 'DTXSID20179702', 'EX-A154', 'BCP06108', 'MFCD11973671', 'ONO-7643RC-1291', 's4980', 'AKOS030526752', 'CCG-269985', 'DB06645', 'NCGC00378854-01', 'AC-33703', 'AS-75284', 'HY-14734', 'NS00072505', 'Q20707542', ""(3R)-1-((2R)-2-((2-AMINO-2-METHYLPROPANOYL)AMINO)-3-(INDOL-3-YL)PROPANOYL)-3-BENZYL-N,N',N'-TRIMETHYLPIPERIDINE-3-CARBOHYDRAZIDE"", ""2-AMINO-N-[(2R)-1-[(3R)-3-BENZYL-3-(N,N',N'-TRIMETHYLHYDRAZINECARBONYL)PIPERIDIN-1-YL]-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YL]-2-METHYLPROPANAMIDE"", 'Anamorelin hydrochloride', '861998-00-7', 'Anamorelin HCl', 'Anamorelin (hydrochloride)', 'Anamorelin hydrochloride [USAN]', 'RC-1291 HCL', 'RC-1291 hydrochloride', 'ONO-7643 hydrochloride', '55F75LJQ0V', 'RC-1291 hydrochloride;ONO-7643 hydrochloride', ""(3R)-1-((2R)-2-((2-Amino-2-methylpropanoyl)amino)-3-(indol-3-yl)propanoyl)-3-benzyl-N,N',N'-trimethylpiperidine-3-carbohydrazide hydrochloride"", '3-Piperidinecarboxylic acid, 1-(2-methylalanyl-D-tryptophyl)-3-(phenylmethyl)-, trimethylhydrazide, monohydrochloride, (3R)-', 'UNII-55F75LJQ0V', 'SCHEMBL4535148', 'CHEMBL2103794', 'DTXSID70235443', 'BCP15207', 'Anamorelin hydrochloride (JAN/USAN)', 'ANAMORELIN HYDROCHLORIDE [MI]', 'HY-14734A', 'MFCD23098788', 'ANAMORELIN HYDROCHLORIDE [JAN]', 'AKOS030526940', 'CS-1037', 'ANAMORELIN HYDROCHLORIDE [WHO-DD]', 'AC-29222', 'MS-30447', 'D08856', 'F84877', 'Q27261306', '2-Amino-N-((R)-1-((R)-3-benzyl-3-(1,2,2-trimethylhydrazine-1-carbonyl)piperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-2-methylpropanamide hydrochloride', '2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride', 'RC-1291 hydrochloride; ONO-7643 hydrochloride', 'Anamorelin', 'Anamorelin (hydrochloride)', '861998-00-7']"	546.331839	2.181160000000001	both	mcebio	pluskal_mce_1D1_D4_id
LYNOGBKNFIHKLE-UHFFFAOYSA-N	LYNOGBKNFIHKLE	CCCCc1cc(C)c(N=CNO)cc1	CCCCc1cc(C)c(N=CNO)cc1	339068-25-6	"['339068-25-6', 'HET0016', ""N-hydroxy-N'-(4-butyl-2-methylphenyl)formamidine"", 'HET-0016', ""N'-(4-butyl-2-methylphenyl)-N-hydroxymethanimidamide"", ""Methanimidamide, N-(4-butyl-2-methylphenyl)-N'-hydroxy-"", 'CHEMBL267865', ""N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide"", 'HET 0016', 'HMS1445D06', 'Bio6A6', 'Maybridge3_005000', 'SCHEMBL4269299', 'GTPL11373', 'DTXSID20369449', 'CHEBI:172333', 'HMS3649I06', 'HMS3745O09', 'BDBM50106737', 'CCG-50306', 'MFCD30719692', 'AKOS040733374', 'IDI1_016387', 'SY266120', 'WS-02153', 'DB-327062', 'HY-124527', 'CS-0086819', 'NS00016765', 'D86262', ""N-(4-butyl-2-methylphenyl)-N'-hydroxyformamidine"", 'SR-01000946613', 'J-019371', ""N-(4-butyl-2-methylphenyl)-N'-hydroxyformimidamide"", ""n-hydroxy-n'-(4-n-butyl-2-methylphenyl)formamidine"", ""N-Hydroxy-N'-(4-N-butyl-2-methylphenyl)formanidine"", 'SR-01000639692-1', 'SR-01000946613-1', ""N-(4-Butyl-2-methyl-phenyl)-N''-hydroxy-formamidine"", ""N-(4-butyl-2-methylphenyl)-N''-hydroxyimidoformamide"", ""(E)-N-(4-butyl-2-methylphenyl)-N'-hydroxyformimidamide"", ""Methanimidamide,N-(4-butyl-2-methylphenyl)-N'-hydroxy-"", ""N-(4-butyl-2-methylphenyl)-N''''-hydroxyimidoformamide"", 'N-Hydroxy-N inverted exclamation mark -(4-butyl-2-methylphenyl)formamidine', 'N inverted exclamation mark -(4-Butyl-2-methylphenyl)-N-hydroxyformimidamide', 'V16', 'FT-0669442', '339068-25-6', 'HET0016', '339068-25-6']"	206.141913	2.486190000000001	positive	mcebio	pluskal_mce_1D1_D5_id
UPGUBLDTYLMRHO-UHFFFAOYSA-N	UPGUBLDTYLMRHO	O=C(CN1CCC(O)CC1)Nc1cnc(Oc2cc3c(cc2)OC(c2ccccc2)CC3)cc1	O=C(CN1CCC(O)CC1)Nc1cnc(Oc2cc3c(cc2)OC(c2ccccc2)CC3)cc1	ORM-10962	['ORM-10962', '763926-98-3', '2-(4-hydroxypiperidin-1-yl)-N-[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridin-3-yl]acetamide', 'SCHEMBL4362704', 'GTPL11161', 'UPGUBLDTYLMRHO-UHFFFAOYSA-N', 'ORM10962', 'AKOS040733926', '2-(4-Hydroxypiperidin-1-yl)-N-[6-(2-phenyl-chroman-6-yloxy)-pyridin-3-yl]-acetamide', 'MS-28420', 'HY-123785', 'CS-0085766', 'G16781', 'ORM-10962', 'ORM-10962', '763926-98-3']	459.215806	2.458140000000001	positive	mcebio	pluskal_mce_1D1_D5_id
FECGNJPYVFEKOD-VMPITWQZSA-N	FECGNJPYVFEKOD	CN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1	CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1	Resminostat	['Resminostat', '864814-88-0', '4SC-201', 'RAS2410', 'BYK408740', 'Resminostat [INN]', '(E)-3-(1-((4-((dimethylamino)methyl)phenyl)sulfonyl)-1H-pyrrol-3-yl)-N-hydroxyacrylamide', 'RAS-2410', 'BYK-408740', '1578EUB98L', '(2E)-3-(1-((4-((Dimethylamino)methyl)phenyl)sulfonyl)-1h-pyrrol-3-yl)-N-hydroxyprop-2-enamide', 'Resminostat (RAS2410)', '(E)-3-(1-((4-((dimethylamino)methyl)phenyl)sulfonyl)-1H-pyrrol-3-yl)-N-hydroxyacrylamide.', 'UNII-1578EUB98L', '(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide', '(2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide', 'P7D', '4SC 201', 'RESMINOSTAT [WHO-DD]', 'SCHEMBL295540', 'SCHEMBL295541', 'GTPL7502', 'CHEMBL4296717', 'DTXSID50235587', 'EX-A542', 'BCP02538', 'RAS 2410', '4SC201', 'BDBM50506236', 's2693', 'AKOS030526945', 'CCG-268026', 'CS-1521', 'DB12392', 'NCGC00381559-05', 'HY-14718', 'NS00071035', 'SW219675-1', 'A863160', 'J-690364', 'Q18394103', '(E)-3-[1-[4-(dimethylaminomethyl)phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide', '1187075-34-8', 'Resminostat (hydrochloride)', 'Resminostat hydrochloride', 'Resminostat HCl', 'RAS-2410 hydrochloride', 'Resminostat hydrochloride (4SC-201)', '(E)-3-(1-((4-((dimethylamino)methyl)phenyl)sulfonyl)-1H-pyrrol-3-yl)-N-hydroxyacrylamide hydrochloride', '(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide;hydrochloride', '(2E)-3-(1-{4-[(dimethylamino)methyl]benzenesulfonyl}-1H-pyrrol-3-yl)-N-hydroxyprop-2-enamide hydrochloride', '4SC-201 hydrochloride', 'RAS2410 hydrochloride', 'SCHEMBL1887874', 'SCHEMBL1887878', 'EX-A5116', 'HY-14718A', 'AS-0618', 'CS-1522', 'F84960', 'A926900', 'RAS2410 hydrochloride;4SC-201 hydrochloride;RAS 2410 hydrochloride;RAS-2410 hydrochloride', '(E)-3-[1-(4-dimethylaminomethyl-benzenesulfonyl)-1H-pyrrol-3-yl]-N-hydroxy-acrylamide hydrochloride', 'RAS2410 hydrochloride; 4SC-201 hydrochloride', 'Resminostat', 'Resminostat (hydrochloride)', '1187075-34-8']	349.109627	1.0878699999999997	both	mcebio	pluskal_mce_1D1_D5_id
NLEBIOOXCVAHBD-QKMCSOCLSA-N	NLEBIOOXCVAHBD	CCCCCCCCCCCCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	69227-93-6	['69227-93-6', 'n-DODECYL-beta-D-MALTOSIDE', 'Dodecyl maltoside', 'Lauryl maltoside', 'Dodecyl-beta-D-maltoside', 'N-Dodecyl b-D-maltoside', 'n-Dodecyl beta-D-maltoside', 'n-Dodecyl |A-D-maltoside', 'N-Dodecyl-|A-D-maltoside', 'dodecyl beta-maltoside', '(2R,3R,4S,5S,6R)-2-(((2R,3S,4R,5R,6R)-6-(Dodecyloxy)-4,5-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'MFCD00043012', 'Lauryl-beta-D-maltoside', 'CHEBI:43769', 'DI107E57B4', 'Dodecyl beta-D-maltoside', 'Dodecyl b-D-maltopyranoside', 'dodecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside', 'n-Dodecyl ?-D-maltoside', 'UNII-DI107E57B4', 'lauryl beta-maltoside', 'lauryl beta-D-maltoside', 'n-Dodecyl-I(2)-D-maltoside', 'SCHEMBL411624', 'CHEMBL1234047', 'DTXSID30988948', 'LAURYL-.BETA.-D-MALTOSIDE', 'NLEBIOOXCVAHBD-QKMCSOCLSA-N', 'N-DODECYL .BETA.-D-MALTOSIDE', 'AKOS016011222', 'dodecyl 4-O-hexopyranosylhexopyranoside', 'DS-6568', '(2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'HY-128974', 'n-Dodecyl beta-D-maltoside, >=98% (GC)', 'CS-0102968', 'NS00123785', '1-O-N-DODECYL-.BETA.-DMALTOPYRANOSIDE', 'F14800', 'A866883', 'n-Dodecyl beta-D-maltoside, BioXtra, >=98% (GC)', 'b-D-Glucopyranoside, dodecyl 4-O-a-D-glucopyranosyl-', 'Q27120527', 'beta-D-Glucopyranoside, dodecyl 4-O-alpha-D-glucopyranosyl-', 'dodecyl alpha-D-glucopyranosyl-9(1->4)-beta-D-glucopyranoside', 'n-Dodecyl-b-D-maltoside', 'dodecyl -D-maltoside', 'WURCS=2.0/2,2,1/[a2122h-1b_1-5_1*OCCCCCCCCCCCC][a2122h-1a_1-5]/1-2/a4-b1', 'N-Dodecyl-β-D-maltoside', '69227-93-6', 'N-Dodecyl-β-D-maltoside', '69227-93-6']	510.304012	-0.4519999999999974	both	mcebio	pluskal_mce_1D1_D5_id
OWHBVKBNNRYMIN-UHFFFAOYSA-N	OWHBVKBNNRYMIN	COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O	COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O	ML355	['ML355', '1532593-30-8', 'ML355 free base', 'ML-355', 'VLX-1005', 'ML 355', 'JKU4XCC48Y', 'N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide', 'CHEMBL3113165', 'N-(benzo[d]thiazol-2-yl)-4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide', 'N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide', 'Benzenesulfonamide, N-2-benzothiazolyl-4-(((2-hydroxy-3-methoxyphenyl)methyl)amino)-', 'N-2-Benzothiazolyl-4-(((2-hydroxy-3-methoxyphenyl)methyl)amino)benzenesulfonamide', 'N-2-benzothiazolyl-4-[[(2-hydroxy-3-methoxyphenyl)methyl]amino]-benzenesulfonamide', 'NCGC00263773-03', 'N-2-Benzothiazolyl-4-[[(2-hydroxy-3-methoxyphenyl)methyl]amino]benzenesulfonamide', 'ZR5', 'UNII-JKU4XCC48Y', 'GTPL8752', 'SCHEMBL16646023', 'VLX1005', 'CHEBI:195557', 'BCP28954', 'EX-A1987', 'VLX 1005', 'BDBM50447175', 'ML355?', 's6557', 'AKOS030526578', 'CS-3351', 'NCGC00263773-01', 'NCGC00263773-18', 'AC-36858', 'BS-15552', 'HY-12341', 'A908037', 'Q27087172', 'N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonamide', 'N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzenesulfonamide', 'N-(Benzo[d]thiazol-2-yl)-4-(2-hydroxy-3-methoxybenzylamino)benzenesulfonamide', 'ML-355; ML-355;N-(Benzo[d]thiazol-2-yl)-4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide', 'ML 355;ML-355', 'N-(2-Benzothiazolyl)-4-(2-hydroxy-3-methoxybenzylamino)benzenesulfonamide', 'ML355', 'ML355', '1532593-30-8']	441.081698	2.14622	both	mcebio	pluskal_mce_1D1_D5_id
CGGGAXJIRQSRPH-JTHBVZDNSA-N	CGGGAXJIRQSRPH	C=C(C)C1CCC(C)=CC1C1=C(O)C(NCc2ccccc2)=C(CCCCC)C(=O)C1=O	C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(NCc2ccccc2)=C(CCCCC)C(=O)C1=O	VCE-004.8	"['VCE-004.8', '1818428-24-8', 'EHP-101', 'Etrinabdione', 'KTJCIKNF3F', 'VCE-004', 'UNII-KTJCIKNF3F', 'EHP101', ""(1'R,6'R)-3-(Benzylamine)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-(1,1'-bi(cyclohexane))-2',3,6-triene-2,5-dione"", '2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-3-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-6-pentyl-5-((phenylmethyl)amino)-', ""(1'R,6'R)-3-(BENZYLAMINO)-6-HYDROXY-3'-METHYL-4-PENTYL-6'-(PROP-1-EN-2-YL)-(1,1'-BI(CYCLOHEXANE))-2',3,6-TRIENE-2,5-DIONE"", ""(1'R,6'R)-3-(benzylamino)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-[1,1'-bi(cyclohexane)]-2',3,6-triene-2,5-dione"", 'etrinabdione [INN]', 'CHEMBL5095098', 'SCHEMBL17197618', 'BDBM482299', 'US10919843, Compound VIII', 'EX-A3105', 'ZB1584', 'AKOS040740523', 'AC-36333', 'MS-27754', 'EHP-101 (VCE- 004.8)', 'HY-128872', 'CS-0101637', 'G16922', ""(1'R,6'R)-3-(benzylamino)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)[1,1'-bi(cyclohexane)]-1(6),2',3-triene-2,5-dione"", '2-Hydroxy-3-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-6-pentyl-5-[(phenylmethyl)amino]-2,5-cyclohexadiene-1,4-dione', '5-(benzylamino)-4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione', 'VCE-?004.8', 'VCE-\u200b004.8', 'VCE-004.8', 'EHP-101', '1818428-24-8']"	433.261694	6.068390000000005	missing	mcebio	pluskal_mce_1D1_D5_id
GPZYYYGYCRFPBU-UHFFFAOYSA-N	GPZYYYGYCRFPBU	O=c1cc(-c2ccccc2)oc2c1cc(O)cc2	O=c1cc(-c2ccccc2)oc2c1cc(O)cc2	6-Hydroxyflavone	['6-Hydroxyflavone', '6665-83-4', '6-hydroxy-2-phenylchromen-4-one', '6-Hydroxy-2-phenyl-4-benzopyrone', '6-Hydroxy-2-phenyl-4H-chromen-4-one', '6-Monohydroxyflavone', '6-Hydroxy-2-phenyl-chromen-4-one', 'NSC-26744', 'MLS000738065', '4H-1-Benzopyran-4-one, 6-hydroxy-2-phenyl-', 'CHEMBL138649', 'CHEBI:34472', 'NSC26744', 'MFCD00017329', '148S6Z78H6', 'EINECS 229-704-8', 'NSC 26744', 'Diisononyladipate', 'UNII-148S6Z78H6', '6-hydroxy-flavone', '6-Hydroxyflavone, 10', '6-Hydroxyflavone, 98%', '6-Hydroxyflavone (6-HF)', 'HYDROXYFLAVONE, 6-', 'FLAVONE, 6-HYDROXY-', 'BIDD:ER0190', 'SCHEMBL676594', 'MEGxp0_001697', 'DTXSID8022327', 'ACon1_002026', 'HMS2764K07', 'HMS3885I17', 'HY-N7110', 'BDBM50081950', 's3634', 'AKOS002670169', 'CCG-214625', 'NCGC00179903-01', 'NCGC00179903-03', '6-Hydroxy-2-phenyl-4H-chromen-4-one #', 'AS-57550', 'PD001907', 'SMR000393737', '6-hydroxy-2-phenyl-4-oxo-4H-1-benzopyran', 'DB-054947', 'CS-0030698', 'H0851', 'NS00046378', '4H-1-Benzopyran-4-one,6-hydroxy-2-phenyl-', 'D90962', 'Q2817908', 'BRD-K04253610-001-01-6', '6-Hydroxy flavone', '6-HF', 'ACT08319', 'FT-0621167', '6-Hydroxyflavone', '6-Hydroxyflavone', '6665-83-4']	238.062994	2.794640000000001	positive	mcebio	pluskal_mce_1D1_D5_id
RFDAIACWWDREDC-FRVQLJSFSA-N	RFDAIACWWDREDC	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	Glycocholic acid	['Glycocholic acid', '475-31-0', 'glycocholate', 'N-Choloylglycine', 'Cholylglycine', 'Glycine, N-choloyl-', 'Glycine, N-[(3a,5b,7a,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]-', 'N-CHOLYLGLYCINE', 'G59NX3I3RT', 'CHEMBL411070', 'DTXSID2047436', 'CHEBI:17687', '3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine', 'N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine', 'N-(3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholan-24-oyl)-glycine', 'N-((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)glycine', 'N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine', '((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine', '2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid', 'GCH', 'MFCD06408004', 'UNII-G59NX3I3RT', 'Glycylcholate', 'MFCD00065902', 'Glycylcholic acid', 'N-choloyl-Glycine', 'CAS-475-31-0', 'Prestwick_768', 'EINECS 207-494-9', 'Prestwick0_000521', 'Prestwick1_000521', 'Prestwick2_000521', 'Prestwick3_000521', 'Spectrum5_002011', 'bmse000651', 'Glycocholic acid, free acid', 'BIDD:PXR0160', 'Glycoreductodehydrocholic acid', 'SCHEMBL29022', 'BSPBio_000501', 'MLS002153857', 'GLYCOCHOLIC ACID [MI]', 'SPBio_002422', 'BPBio1_000553', 'GTPL4544', 'DTXCID0027436', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid N-(carboxymethyl)amide', 'GLYCOCHOLIC ACID [WHO-DD]', 'HMS1569J03', 'HMS2096J03', 'HMS2231A05', 'N-(3-alpha,7-alpha,12-alpha-Trihydroxycholan-24-oyl)glycine', '2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetic acid', 'HY-N1423', 'N-(Carboxymethyl)-3alpha,7alpha,12alpha-trihydroxyglycine cholate', 'Tox21_302549', 'BDBM50375589', 'LMST05030001', 's4958', 'STL565148', 'AKOS015965042', 'CCG-269413', 'CS-W020037', 'DS-0968', 'NCGC00163115-02', 'NCGC00256646-01', 'AC-30905', 'SMR001233215', 'NS00014841', '3a,7a,12a-Trihydroxy-5b-cholan-24-oylglycine', 'C01921', 'G-5270', 'A827264', '3a,7a,12a-Trihydroxy-5b-cholanic acid-24-glycine', 'Q2701638', 'BRD-K54771420-001-03-2', '[(3,7,12-Trihydroxy-24-oxocholan-24-yl)amino]acetic acid #', '3a,7a,12a-Trihydroxy-N-(carboxymethyl)-5b-cholan-24-amide', 'N-(carboxymethyl)-3a,7a,12a-trihydroxy-5b-Cholan-24-amide', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol N-(carboxymethyl)-amide', 'N-[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine', 'N-[(3beta,5beta,7beta,9beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine', '((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine;Glycocholic acid', '2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]acetic acid', 'Glycocholic acid hydrate', 'Glycine, N-((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)-', '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid', 'Glycine, N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]-', 'Glycocholic acid', 'Glycocholic acid', '475-31-0']	465.309038	2.564899999999999	both	mcebio	pluskal_mce_1D1_D5_id
JGPMMRGNQUBGND-UHFFFAOYSA-N	JGPMMRGNQUBGND	COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O	COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O	idebenone	"['idebenone', '58186-27-9', '2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione', 'Idebenona', 'Idebenonum', 'Sovrima', 'hydroxydecyl ubiquinone', 'CV 2619', 'CV-2619', 'Oristar hdu', 'BRN 2001459', '6-(10-Hydroxydecyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone', 'CHEBI:31687', '2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone', 'NSC-759228', 'HB6PN45W4J', '2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione', '2,5-Cyclohexadiene-1,4-dione, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-', '2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone', 'DTXSID0040678', 'Raxone', '5,6-DIMETHOXY-2-(10-HYDROXYDECYL)-3-METHYL-1,4-BENZOQUINONE', 'MFCD00274552', 'NCGC00160514-01', '2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylbenzo-1,4-quinone', 'Idebenone [INN:JAN]', '2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-(trideuteriomethoxy)cyclohexa-2,5-diene-1,4-dione', 'Idebenonum [Latin]', 'Idebenona [Spanish]', 'DTXCID8020678', ""2,3-dimethoxy-5-methyl-6-(10'-hydroxydecyl)-1,4-benzoquinone"", '2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methyl-1,4-benzoquinone', 'SMR000466364', 'CAS-58186-27-9', 'SR-01000759378', 'UNII-HB6PN45W4J', 'Cerestabon', 'Catena', 'Mnesis', 'Avan', 'Idebenone- Bio-X', 'Raxone (TN)', 'IDEBENONE [INN]', 'IDEBENONE [JAN]', 'IDEBENONE [MI]', 'IDEBENONE [USAN]', 'IDEBENONE [MART.]', 'IDEBENONE [WHO-DD]', 'SNT-MC17', 'SCHEMBL28320', 'IDEBENONE [EMA EPAR]', 'Idebenone (JAN/USAN/INN)', 'MLS000759487', 'MLS001032035', 'MLS001424002', 'MLS006011882', 'Idebenone, analytical standard', 'CHEMBL252556', 'QSA-10', 'Idebenone, >=98% (HPLC)', 'FR114', 'HMS2051O06', 'HMS2089D08', 'HMS3393O06', 'HMS3656K22', 'HMS3713A10', 'HMS3884B12', 'Pharmakon1600-01505755', 'BCP09116', 'HY-N0303', 'STR09227', 'Tox21_111864', 'BDBM50505498', 'NSC759228', 's2605', 'HYDROXYDECYL UBIQUINONE [INCI]', '2,5-Cyclohexadiene-1,4-dione, 5,6-dimethoxy-2-(10-hydroxydecyl)-3-methyl-', 'AKOS005622577', 'Tox21_111864_1', 'AC-4337', 'CCG-100846', 'KS-5193', 'NC00096', 'NSC 759228', 'SB19130', 'NCGC00160514-02', 'NCGC00160514-03', 'BI164565', 'SY051193', 'SBI-0207024.P001', 'I0848', 'SW219495-1', 'D01750', 'H10427', 'AB00639997-04', 'AB00639997-06', 'AB00639997_07', 'AB00639997_08', 'EN300-7359600', 'A-68500', 'Q4197874', 'SR-01000759378-4', 'SR-01000759378-5', 'SR-01000759378-6', 'BRD-K37516142-001-01-4', '2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methylbenzoquinone', 'Z2216898922', '2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methyl-1,4benzoquinone', '1189907-75-2', 'ALBB-027258', 'BBL025842', 'STK801942', 'DB-053168', 'FT-0617205', 'idebenone', 'Idebenone', '58186-27-9']"	338.209324	3.4623000000000026	missing	mcebio	pluskal_mce_1D1_D5_id
FNGGIPWAZSFKCN-ACRUOGEOSA-N	FNGGIPWAZSFKCN	CCC12C=CCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32	CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32	Tabersonine	['Tabersonine', '4429-63-4', 'Tabersonin', '(-)-Tabersonine', 'MN955K48NB', 'CHEBI:16776', 'Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-, methyl ester, (5alpha,12beta,19alpha)-', '(5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester', 'methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate', 'methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate', 'Methyl (3aR,3a1S,10bR)-3a-ethyl-3a,3a1,4,6,11,12-hexahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate', 'EINECS 224-615-0', 'BRN 0050163', 'UNII-MN955K48NB', '4-25-00-00997 (Beilstein Handbook Reference)', 'SCHEMBL829379', 'AMY596', 'CHEMBL2011511', 'Tabersonine, >=95% (HPLC)', 'DTXSID30196102', 'FNGGIPWAZSFKCN-ACRUOGEOSA-N', 'HMS3887M03', 'HY-N1431', 'MFCD28140545', 'NSC815334', 's9427', 'AKOS015896776', 'CCG-267873', 'NSC-815334', '3a-Ethyl-3a,4,6,11,12,13a-hexahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylic Acid Methyl Ester', 'AC-26458', 'Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-, methyl ester, (5.alpha.,12.beta.,19.alpha.)-', 'Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetrahydro-, methyl ester, (5-alpha,12-beta,19-alpha)-', 'CS-0016859', 'NS00031405', 'C09244', 'Q21099578', '1H-INDOLIZINO(8,1-CD)CARBAZOLE-5-CARBOXYLIC ACID, 3A-ETHYL-3A,4,6,11,12,13A-HEXAHYDRO-, METHYL ESTER', 'ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 2,3,6,7-TETRADEHYDRO-, METHYL ESTER, (5.ALPHA.,12R,19.ALPHA.)-', 'methyl(1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate', 'Tabersonine', 'Tabersonine', '4429-63-4']	336.183778	2.7858800000000006	positive	mcebio	pluskal_mce_1D1_D5_id
KWBPKUMWVXUSCA-AXQDKOMKSA-N	KWBPKUMWVXUSCA	COC1CC(OC2CCC3(C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Periplocin	['Periplocin', '13137-64-9', 'Periplocoside', '199X940O3K', 'Glucoperiplocymarin', '3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', 'Card-20(22)-enolide, 3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-, (3beta,5beta)-', 'Periplocin?', 'UNII-199X940O3K', 'Periplogenin + D-cymarose + D-glucose', 'BRN 0075742', 'PERIPLOCIN [MI]', 'Periplogenin + D-cymarose + D-glucose [German]', '4-18-00-02439 (Beilstein Handbook Reference)', 'SCHEMBL25639507', 'DTXSID501030586', 'HY-N1381', 's9181', 'AKOS030573522', 'CCG-270383', 'AC-34379', 'AS-75113', '1ST169180', 'CS-0016801', 'Q27252090', 'PERIPLOGENIN 3-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4)-.BETA.-D-CYMAROPYRANOSIDE)', '(3?,5?)-3-[(2,6-Dideoxy-4-O-?-D-glucopyranosyl-3-O-methyl-?-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-card-20(22)-enolide; Periplocin (6CI,7CI,8CI); (3?,5?)-3-[(2,6-Dideoxy-4-O-?-D-glucopyranosyl-3-O-methyl-?-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide; Periplocoside; Periplogenin 3-O-[?-D-glucopyranosyl-(1?4)-?-D-cymaropyranoside]', '4-((3S,5S,8R,9S,10R,13R,14S,17R)-5,14-Dihydroxy-3-(((2R,4S,5R,6R)-4-methoxy-6-methyl-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', 'CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-3-O-METHYL-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-, (3.BETA.,5.BETA.)-', 'Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-, (3-beta,5-beta)-', 'PeriplocinGlucoperiplocymarin; 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', '15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', '3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,', 'Periplocin', 'Periplocin', '13137-64-9']	696.372092	1.078500000000003	negative	mcebio	pluskal_mce_1D1_D6_id
YDZYKNJZCVIKPP-UHFFFAOYSA-N	YDZYKNJZCVIKPP	CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1	CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1	CCK-B Receptor Antagonist 1	['CCK-B Receptor Antagonist 1', '168161-71-5', '(Rac)-Sograzepide', 'SCHEMBL1574251', 'CHEMBL4282712', 'HY-U00360', 'AKOS040740499', 'CS-7412', 'MS-29254', 'G16145', 'L001509', '1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea', 'CCK-B Receptor Antagonist 1', 'CCK-B Receptor Antagonist 1', '168161-71-5']	498.237939	2.81905	positive	mcebio	pluskal_mce_1D1_D6_id
XIJHWXXXIMEHKW-LJWNLINESA-N	XIJHWXXXIMEHKW	NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1	NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1	Endomorphin 2	['Endomorphin 2', 'Endomorphin-2', '141801-26-5', 'Tyr-Pro-Phe-Phe-NH2', 'tetrapeptide-15', 'L-Phenylalaninamide, L-tyrosyl-L-prolyl-L-phenylalanyl-', 'H-Tyr-Pro-Phe-Phe-NH2', 'UNII-3PH5M0466G', '3PH5M0466G', 'tyrosyl-prolyl-phenylalanyl-phenylalaninamide', 'CHEMBL333357', 'Endomorphin 2 TFA', '(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide', '(S)-1-(L-tyrosyl)-N-((S)-1-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide', '(S)-N-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamide', 'l-tyrosyl-l-prolyl-l-phenylalanyl-l-phenylalaninamide', 'GTPL3668', 'L-Phenylalaninamide,L-tyrosyl-L-prolyl-L-phenylalanyl-', 'TETRAPEPTIDE-15 [INCI]', 'DTXSID70415506', 'XIJHWXXXIMEHKW-LJWNLINESA-N', 'C32H37N5O5', 'l-tyrosyl-l-prolyl-l-phenylalanyl-l-phenylalaninamide, (-)-', 'HY-P0186', 'BDBM50139013', 'HB2411', 'MFCD01321064', 'AKOS024456356', 'NCGC00163677-01', 'NCGC00163677-02', 'TS-09634', 'Q19597070', '(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide', '(S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid [(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-amide', '1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylicacid[1-((S)-(S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-amide', '1276124-00-5', 'Endomorphin 2 (TFA)', '(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid', 'Endomorphin-2 Trifluoroacetate', 'HY-P0186A', 'MFCD18633320', 'MS-31112', 'CS-0091984', 'L-tyrosyl-L-prolyl-L-phenylalanyl-L-phenylalaninamide,trifluoroacetatesalt', 'Endomorphin 2', 'Endomorphin 2 (TFA)', '1276124-00-5']	571.279469	0.5667600000000033	both	mcebio	pluskal_mce_1D1_D6_id
FYQXODZRNSCOTR-BGQFEECHSA-N	FYQXODZRNSCOTR	C=C1C2CCC3C4(C)CC(OC5OC(CO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1O	C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O	CHEMBL4757721	['CHEMBL4757721', 'Atractyloside potassium salt', '102130-43-8', 'Atractyloside Dipotassium Salt', 'Dipotassium;[(2S,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate', 'Atractyloside (potassium salt)', 'HMS2097C16', 'MFCD00078810', 'AC-34083', 'Q-100027', 'atractyloside', 'CHEBI:177574', 'dipotassium;[2-[[(1R,9R)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulonatooxyoxan-4-yl] sulate', 'CHEMBL4757721', 'Atractyloside (potassium salt)', '102130-43-8']	726.222727	1.6670000000000027	missing	mcebio	pluskal_mce_1D1_D6_id
JGGDSDPOPRWSCX-UHFFFAOYSA-N	JGGDSDPOPRWSCX	O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F	O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F	EF-5	['EF-5', '152721-37-4', 'NSC-684681', '2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide', 'EF5', '383HJ2T87O', '2-(2-Nitro-1H-imidazol-1-yl)-n-(2,2,3,3,3-pentafluoro-propyl)acetamide', '2-(2-nitro-1h-imidazol-1-yl)-n-(2,2,3,3,3-pentafluoropropyl)acetamide', 'UNII-383HJ2T87O', '[18F]EF5', 'SCHEMBL365988', 'EF5;EF 5', 'CHEMBL2392845', 'DTXSID10165114', 'JGGDSDPOPRWSCX-UHFFFAOYSA-N', 'BCP30867', 'CGA72137', 'HY-U00118', 'NSC684681', 'AKOS040741688', 'EF5, >=98% (HPLC)', 'CS-7155', 'MS-24352', 'G13971', 'Q5322954', '1H-Imidazole-1-acetamide,2,3,3,3- pentafluoropropyl)-', '2-Nitro-N-(2,2,3,3,3-pentafluoropropyl)-1H-imidazole-1-acetamide', '2-(2-nitro-1h-imidazol-1-yl)-n-(2,2,3,3,3-pentafluoropropyl)-acetamide', '2-(2-nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-[18F]pentafluoropropyl)-acetamide', '2-NITRO-1-H-IMIDAZOLE-1-YL)-N-(2,2,3,3,3-PENTAFLUOROPROPYL)ACETAMIDE', 'EF-5', 'EF-5', '152721-37-4']	302.043831	0.7244900000000001	negative	mcebio	pluskal_mce_1D1_D6_id
AXPZIVKEZRHGAS-UHFFFAOYSA-N	AXPZIVKEZRHGAS	O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1	O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1	3BDO	['3BDO', '890405-51-3', '3-benzyl-5-((2-nitrophenoxy)methyl)dihydrofuran-2(3H)-one', '3-benzyl-5-[(2-nitrophenoxy)methyl]oxolan-2-one', '3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one', '3-BDO', 'CHEMBL238943', 'SCHEMBL17595228', 'BCP29764', 'HY-U00434', 's8317', '3BDO, >=98% (HPLC)', 'AKOS037644985', 'AKOS040741002', 'CCG-267777', 'AS-55804', 'PD078299', 'CS-0035372', 'D70053', '3-BENZYL-5-(2-NITROPHENOXYMETHYL)OXOLAN-2-ONE', '3BDO', '3BDO', '890405-51-3']	327.110673	2.2502700000000004	positive	mcebio	pluskal_mce_1D1_D6_id
DRSFVGQMPYTGJY-GNSLJVCWSA-N	DRSFVGQMPYTGJY	CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	deprodone propionate	['deprodone propionate', '20424-00-4', 'S377ZHW5OE', 'NIOSH/TU4142600', '21-Deoxyprednisolone 17-propionate', '[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate', 'RD20000', 'RD 20000', 'TU41426000', 'Deprodone propionate (JAN)', 'DEPRODONE PROPIONATE [JAN]', '(11-beta)-11-Hydroxy-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 11-beta,17-dihydroxy-, 17-propionate', 'Pregna-1,4-diene-3,20-dione, 11-hydroxy-17-(1-oxopropoxy)-, (11-beta)-', '(8S,9S,10R,11S,13S,14S,17R)-17-Acetyl-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate', 'Deprodone 17-propionate', 'UNII-S377ZHW5OE', 'eclare', 'Allomidon', 'Eclar', 'Allomidon (TN)', 'EINECS 243-810-1', '21-Deoxyprednisolone 17alpha-Propionate', '11beta,17-Dihydroxypregna-1,4-diene-3,20-dione 17-propionate', 'SCHEMBL124573', 'CHEBI:31465', 'EX-A3366', 'HY-U00190', 'DEPRODONE PROPIONATE [WHO-DD]', 'AKOS027378805', 'CS-7283', 'MS-26812', 'NS00050944', 'D01434', 'F85546', 'Q-101385', 'Q27288523', 'Pregna-1,4-diene-3,20-dione, 11-hydroxy-17-(1-oxopropoxy)-, (11beta)-', 'Pregna-1,4-diene-3,20-dione,11-hydroxy-17-(1-oxopropoxy)-,(11b)-', 'deprodone propionate', 'Deprodone propionate', '20424-00-4']	400.224974	3.5461000000000027	both	mcebio	pluskal_mce_1D1_D6_id
LECUGLHMNZTZQB-XNIJJKJLSA-N	LECUGLHMNZTZQB	NC(=O)c1c(N)n(C2OC(CNCc3ccccc3)C(O)C2O)cn1	NC(=O)c1c(N)n([C@@H]2O[C@H](CNCc3ccccc3)[C@@H](O)[C@H]2O)cn1	142344-87-4	"['142344-87-4', 'GP531', 'GP 531', 'GP-531', 'UK37HM0CDG', '5-amino-1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide', ""5-Amino-1-beta-D-(5'-benzylamino-5'-deoxyribofuranosyl)imidazole-4-carboxamide"", 'UNII-UK37HM0CDG', 'SCHEMBL4885021', 'DTXSID90931415', 'HY-U00116', 'AKOS040740801', 'CS-7153', 'MS-25342', '5-Amino-1-[5-(benzylamino)-5-deoxypentofuranosyl]-1H-imidazole-4-carboximidic acid', '1H-IMIDAZOLE-4-CARBOXAMIDE, 5-AMINO-1-(5-DEOXY-5-((PHENYLMETHYL)AMINO)-.BETA.-D-RIBOFURANOSYL)-', '1H-Imidazole-4-carboxamide, 5-amino-1-(5-deoxy-5-((phenylmethyl)amino)-beta-D-ribofuranosyl)-', '5-AMINO-1-(5-DEOXY-5-((PHENYLMETHYL)AMINO)-.BETA.-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXAMIDE', '142344-87-4', 'GP531', '142344-87-4']"	347.159354	-1.516829999999998	positive	mcebio	pluskal_mce_1D1_D6_id
VLGATXOTCNBWIT-UHFFFAOYSA-N	VLGATXOTCNBWIT	COC(=O)c1c(O)c2ccccc2c2c1C=CC(C)(C)O2	COC(=O)c1c(O)c2ccccc2c2c1C=CC(C)(C)O2	Mollugin	"['Mollugin', '55481-88-4', 'Rubimaillin', 'Methyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylate', 'C17H16O4', 'M98N6A8Z2F', 'methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate', '2H-Naphtho(1,2-b)pyran-5-carboxylic acid, 6-hydroxy-2,2-dimethyl-, methyl ester', 'CCRIS 6432', 'Rubimailin', 'Mollugin,(S)', 'UNII-M98N6A8Z2F', 'CHEMBL446008', 'SCHEMBL2115949', 'Mollugin, >=98% (HPLC)', 'DTXSID30204059', 'CHEBI:141063', 'VLGATXOTCNBWIT-UHFFFAOYSA-N', 'methyl 6-hydroxy-2,2-dimethyl-benzo[h]chromene-5-carboxylate', 'HY-N0316', ""3'-carbomethoxy-4'-hydroxy-6,6-dimethylnaphtho(1',2'-2,3)pyran"", 'MFCD02752331', 's9162', 'AKOS015897118', 'CCG-267302', 'AC-34129', 'BS-49147', 'DB-050204', 'CS-0008814', 'M3091', 'A870182', 'Q-100638', 'Z3234884822', 'methyl 6-hydroxy-2,2-dimethyl-2h-benzeno[h]chromene-5-carboxylate', 'Methyl 6-hydroxy-2,2-dimethyl-2H-benzo[h]chromene-5-carboxylate #', '2H-Naphtho[1,2-b]pyran-5-carboxylate, 2,2-dimethyl-6-hydroxy-, methyl ester', 'FT-0688300', 'A14851', 'Mollugin', 'Mollugin', '55481-88-4']"	284.104859	2.05354	missing	mcebio	pluskal_mce_1D1_D6_id
JBFOLLJCGUCDQP-ZFORQUDYSA-N	JBFOLLJCGUCDQP	O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	29741-09-1	['29741-09-1', 'Apigenin-7-glucuronide', 'Apigenin 7-glucuronide', 'Apigenin 7-O-glucuronide', 'apigenin-7-o-glucuronide', 'Scutellarin A', '2CQ5KB3CH0', 'CHEMBL254213', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid', 'Apigenin 7-O-.beta.-D-glucuronide', 'apigenin-7-O-beta-D-glucuronide', 'beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl', '(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid', 'Apigenin 7-beta-glucuronide', 'APIGENIN-7-O-GLUCRONIDE', 'Apigenin 7-O-beta-D-glucuronide', 'Apigenin-7-O-beta-D-glucuronoside', 'Apigenin 7-O-beta-D-glucuronopyranoside', 'UNII-2CQ5KB3CH0', 'MEGxp0_000795', 'SCHEMBL2400851', 'ACon1_001025', 'DTXSID10183893', 'CHEBI:181620', 'apigenin-7-O-betaD-glucuronic acid', 'HY-N1454', 'BDBM50241345', 'MFCD23699539', 'AKOS016011643', 'NCGC00169746-01', 'BS-49735', 'CS-0016900', 'FT-0698185', 'NS00097544', 'F17702', 'Apigenin 7-glucuronide, >=95% (LC/MS-ELSD)', 'Apigenin 7-O-glucuronide, primary pharmaceutical reference standard', '4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranuronosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid', 'BENZOPYRAN-7-YL, .BETA.-D- (8CI) 5-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID', 'beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl)', 'GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-2-(P-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL, .BETA.-D-', '29741-09-1', 'Apigenin-7-glucuronide', '29741-09-1']	446.084911	-1.1535800000000005	both	mcebio	pluskal_mce_1D1_D7_id
GHCZAUBVMUEKKP-XROMFQGDSA-N	GHCZAUBVMUEKKP	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Glycoursodeoxycholic acid	['Glycoursodeoxycholic acid', '64480-66-6', 'Ursodeoxycholylglycine', 'Glycoursodeoxycholate', 'GUDCA', 'Glycylursodeoxycholic acid', 'Glycine ursodeoxycholic acid', 'PF1G5J2X2A', 'CHEMBL409348', 'CHEBI:89929', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-glycine', 'UNII-PF1G5J2X2A', 'CCRIS 9498', 'MFCD00137427', 'ST 24:1;O3;G', 'Glycylursodeoxycholate', 'Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]-', 'N-(3alpha,7beta-Dihydroxy-5beta-cholan-24-oyl)glycine', 'SCHEMBL231609', 'N-[(3alpha,5beta,7beta)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine', '3.alpha.,7.beta.-Dihydroxy-5.beta.-cholanoylglycine', 'GTPL4715', 'DTXSID20862344', 'GLYCINE, N-((3.ALPHA.,5.BETA.,7.BETA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)-', 'AMY40653', 'HY-N1424', 'N-(3.alpha.,7.beta.-Dihydroxy-5.beta.-cholan-24-oyl)glycine', '3a,7b-Dihydroxy-5b-cholanoylglycine', 'BDBM50375586', 'LMST05030016', 's6146', 'URSODEOXYCHOLYLGLYCINE, (+)-', 'AKOS027250703', 'CS-6300', 'AS-58487', 'Glycoursodeoxycholic acid, >=96.0% (TLC)', '3alpha,7beta-dihydroxy-5beta-cholanoylglycine', '3alpha,7beta-dihydroxy-5beta-cholanoyl glycine', 'D78413', 'N-(3a,7b-Dihydroxy-5b-cholan-24-oyl)glycine', 'A867877', 'Q27077819', 'N-[(3a,5b,7b)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine', 'Glycine, N-((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)-', 'N-((3.ALPHA.,5.BETA.,7.BETA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)GLYCINE', 'Glycoursodeoxycholic acid', 'Glycoursodeoxycholic acid', '64480-66-6']	449.314123	3.594100000000001	both	mcebio	pluskal_mce_1D1_D7_id
SDQJTWBNWQABLE-UHFFFAOYSA-N	SDQJTWBNWQABLE	O=c1[nH]c(=O)c2ccccc2[nH]1	O=c1[nH]c(=O)c2ccccc2[nH]1	Benzoyleneurea	['Benzoyleneurea', '86-96-4', 'quinazoline-2,4(1H,3H)-dione', '2,4(1H,3H)-Quinazolinedione', '1H-Quinazoline-2,4-dione', '2,4-Dihydroxyquinazoline', 'Quinazolinedione', 'Quinazoline-2,4-diol', 'Benzouracil', 'Quinazoline-2,4-dione', 'Urea, benzoylene-', '1,2,3,4-Tetrahydroquinazoline-2,4-dione', '2,4-Dioxotetrahydroquinazoline', '2-Keto-4-quinazolinone', '(1H,3H)-Quinazoline-2,4-dione', 'NSC 2108', 'MFCD00006699', '(1H,3H)Quinazoline dione-2,4', 'CHEMBL421646', '1~{H}-quinazoline-2,4-dione', 'NSC-2108', '18K00A531C', 'EINECS 201-712-6', 'benzoylene urea', '(1H,3H)Quinazoline dione-2,4 [French]', 'AI3-28016', '1H,3H-quinazoline-2,4-dione', 'hydroxyquinazolone', 'hydroxyquinazolinone', '4-hydroxyquinazolone', 'quinazolin-2,4-diol', '1094158-39-0', '2,4-Quinazolinedione', 'Benzoyleneurea, 97%', 'Y-THYMINE', '2,3H)-Quinazolinedione', 'Maybridge1_000647', 'Fenazaquin metabolite NN5', 'WLN: T66 BMVMVJ', '2,4-QUINAZOLINEDIOL', 'Oprea1_764687', 'SCHEMBL37945', 'MLS000762991', '(1H )-Quinazolin-2,4-dione', '2.4(1H,3H)-Quinazolinedione', 'UNII-18K00A531C', '2,4(1H,3H)-Quinazalinendione', 'HMS543F09', '2,4(1H,-3H)-quinazolinedione', 'DTXSID30235343', 'NSC2108', '2,4(1H, 3H)-Quinazolinedione', 'CHEBI:198582', 'HMS1759I11', 'HMS2803E07', 'HY-N7089', 'BDBM50106196', 'PDSP1_000044', 'PDSP2_000044', 's5166', 'AKOS000120498', 'AKOS003615369', 'AC-3003', 'CCG-266295', 'FS-2867', 'SDCCGMLS-0065795.P001', '1,3,4-Tetrahydroquinazoline-2,4-dione', 'NCGC00246521-01', 'BP-12382', 'SMR000439476', 'SY003536', '1,2,3,4-tetrahydro-2,4-dioxoquinazoline', '1H-Quinazoline-2,4-dione (Benzoylenurea)', '(1H,4', 'AM20041255', 'B3381', 'BB 0305523', 'CS-0008444', 'FT-0622755', 'NS00010197', 'EN300-17895', 'VU0350055-3', 'AB00174126-06', 'AH-740/03933012', 'Q27252014', 'Z57177786', 'F1962-0235', 'F3173-0012', 'InChI=1/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12', 'L3N', 'BBL025915', 'STK336418', 'STK574725', 'DB-001067', 'Benzoyleneurea', 'Benzoyleneurea', '86-96-4']	162.042927	1.5877599999999998	missing	mcebio	pluskal_mce_1D1_D7_id
ZJVUMAFASBFUBG-UYMKNUMKSA-N	ZJVUMAFASBFUBG	O=C1OC2C(O)OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7c6c5c4c(=O)o7)-c4c(O)c(O)c(O)cc4C(=O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)cc12	O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c5c(=O)oc6c(O)c(O)c(-c7c(O)c(O)c(O)cc7C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)cc12)c1c6c5c(oc1=O)c(O)c4O	Punicalagin	['Punicalagin', '65995-63-3', 'MFCD09838017', 'Punicalagin, Technical grade', 'a pomegranate ellagitannin', 'Punicalagin, analytical standard', 'CHEBI:167695', 'ZJVUMAFASBFUBG-UYMKNUMKSA-N', 'GLXC-14665', 'AKOS037514808', 'Punicalagin, >=98% (HPLC), from pomegranate', 'Q-100754', '(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.0?,?.0(1)?,(1)?.0(1)(3),(1)?.0(1)?,(2)?.0(1)?,(2)(2).0(2)?,(3)(1).0(3)?,??.0?(1),??.0??,?(2)]pentapentaconta-4,6,8,10(19),11,13(18),16,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone', '(63R,64R,64aS,616aR)-14,15,16,22,23,27,28,34,35,36,61,68,69,610,611,612,613-heptadecahydroxy-25,210,63,64,64a,66,615,616a-octahydro-61H-5,8-dioxa-6(4,3)-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecina-2(1,6)-chromeno[5,4,3-cde]chromena-1,3(1,2)-dibenzenacyclononaphane-25,210,66,615,4,9-hexaone', '6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone', 'Punicalagin', 'Punicalagin', '65995-63-3']	1084.066539	-6.284339999999991	missing	mcebio	pluskal_mce_1D1_D7_id
PGZIDERTDJHJFY-UHFFFAOYSA-N	PGZIDERTDJHJFY	O=[N+]([O-])c1ccc(F)c2nonc12	O=[N+]([O-])c1ccc(F)c2nonc12	4-Fluoro-7-nitrobenzofurazan	['4-Fluoro-7-nitrobenzofurazan', '29270-56-2', 'NBD-F', '4-Fluoro-7-nitro-2,1,3-benzoxadiazole', '4-fluoro-7-nitrobenzo[c][1,2,5]oxadiazole', 'Nbd-fluoride', '7-Fluoro-4-nitrobenzofurazan', '7-fluoro-4-nitrobenzo-2-oxa-1,3-diazole', '2,1,3-Benzoxadiazole, 4-fluoro-7-nitro-', 'MFCD00010196', 'L5VS78SU5J', '4-fluoro-7-nitrobenzofurazane', '4-Fluoro-7-nitrobenzo-2-oxa-1,3-diazole', 'Benzofurazan, 4-fluoro-7-nitro-', '4-FLUORO-7-NITRO-[2,1,3]-BENZOXADIAZOLE', 'Nbd-F cpd', 'C6H2FN3O3', '4-fluoro-7-nitrobenz-2-oxa-1,3-diazole', '4-Fluoro-4-nitro-2,1,3-benzoxadiazole', 'UNII-L5VS78SU5J', 'SCHEMBL315294', 'DTXSID20183521', 'PGZIDERTDJHJFY-UHFFFAOYSA-N', 'HY-D0785', 'AKOS015903171', 'AKOS040744096', 'AM85705', 'CS-7995', 'GS-3328', 's10237', 'AC-24650', 'PD100582', 'SY057147', 'FT-0618498', 'EN300-219591', 'A819857', 'W-200023', 'Z1255431019', '4-Fluoro-7-nitrobenzofurazan, >=98% (elemental analysis)', '4-fluoro-4-nitro-1H-2,1,3-benzoxadiazole;4-Fluoro-7-nitrobenzofurazan', '4-Fluoro-7-nitrobenzofurazan, BioReagent, suitable for fluorescence, >=98.0% (HPLC)', 'DA-39391', '4-Fluoro-7-nitrobenzofurazan', 'NBD-F', '29270-56-2']	183.008019	0.4610699999999998	missing	mcebio	pluskal_mce_1D1_D7_id
LQZAIAZUDWIVPM-SRVKXCTJSA-N	LQZAIAZUDWIVPM	CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O	CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	Taltirelin	['Taltirelin', '103300-74-9', 'Taltirelin Acetate', 'Ceredist', 'TA 0910', 'TA-0910', 'Taltirelin [INN]', 'DOZ62MV6A5', '(S)-N-((S)-1-((S)-2-Carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide', 'DTXSID0043763', 'NCGC00181033-01', '(1-methyl-4,5-dihydroorotyl)-histidyl-prolinamide', '(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'UNII-DOZ62MV6A5', 'taltirelina', 'taltireline', 'taltirelinum', 'CCRIS 8513', 'TALTIRELIN [MI]', 'TALTIRELIN [MART.]', '(-)-N-(((S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-L-prolinamide', 'N-[[(4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]carbonyl]-L-histidyl-L-prolinamide', 'TALTIRELIN [WHO-DD]', '(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'SCHEMBL194528', 'GTPL2143', 'CHEMBL2107016', 'DTXCID8023763', 'SCHEMBL21219549', 'SCHEMBL22077031', 'CHEBI:135653', 'BCPP000053', 'AMY22588', 'BCP02001', 'HY-B0596', 'Tox21_112682', 'AKOS015920135', 'AKOS015969113', 'L-Prolinamide, N-(((4S)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-', 'L-Prolinamide, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-, (S)-', 'NCGC00381723-02', 'AC-23956', 'CAS-103300-74-9', 'NS00123276', 'J-000925', 'Q7680336', '(1-methyl-(s)-4,5-dihydroorotyl)-l-histidyl-l-prolinamide', '1-methyl-(S)-4,5-dihydroorotyl-L-histidyl-L-prolinamide', 'METHYL5-(PROPAN-2-YL)-1,2-OXAZOLE-3-CARBOXYLATE', 'N-{[(4S)-1-methyl-2,6-dioxohexahydropyrimidin-4-yl]carbonyl}-L-histidyl-L-prolinamide', '(S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide', 'TA-0910, taltirelin', 'Taltirelin', 'Taltirelin', '103300-74-9']	405.176067	-2.2011099999999963	both	mcebio	pluskal_mce_1D1_D7_id
KYYIDSXMWOZKMP-UHFFFAOYSA-N	KYYIDSXMWOZKMP	CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1	CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1	Desvenlafaxine	['Desvenlafaxine', '93413-62-8', 'O-Desmethylvenlafaxine', '4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenol', '4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol', 'O-desmethyl venlafaxine', 'Khedezla', 'Newven', 'D-veniz', 'Mdd-xr', 'DVS 233', 'O-Desvenlafaxine', 'd,l-O-Desmethylvenlafaxine', 'UNII-NG99554ANW', 'D,L-O-Desmethyl Venlafaxine', 'NG99554ANW', 'Desvenlafaxine (INN)', 'Desvenlafaxine [INN]', 'HSDB 7993', 'CHEBI:83527', 'Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-', 'EC 700-516-2', '93413-62-8 (free base)', '1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexanol', 'Phenol, 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-', 'ODV', 'Desvenlafaxine [INN:BAN]', 'DESVENLAFAXINE (USP-RS)', 'DESVENLAFAXINE [USP-RS]', 'D,L-O-Desmethyl Venlafaxine-d6 (100 mug/mL in Methanol)', 'DESVENLAFAXINE (USP MONOGRAPH)', 'DESVENLAFAXINE [USP MONOGRAPH]', 'Venlafaxine O-Desmethyl', 'desvenlafaxinum', 'Desvenlafaxina', 'Khedezla (TN)', 'O-Desmethylvenlafaxine; 4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol; D-VENIZ; DVS 233; Desvenlafaxine; Pristiq', 'O-DESMETHYLVENLAFAXINE (ODV)', 'O-desmethyl-venlafaxine', 'DESVENLAFAXINE [MI]', 'CHEMBL1118', 'D,L O-Desmethyl Venlafaxine', 'SCHEMBL34864', 'MLS006010042', 'DESVENLAFAXINE [VANDF]', 'GTPL7158', 'DESVENLAFAXINE [WHO-DD]', 'BDBM86748', 'DTXSID40869118', 'N06AX23', 'HMS3652K16', 'HMS3885F05', 'AMY15413', 'BCP28517', 'HY-B0602', 'DESVENLAFAXINE [ORANGE BOOK]', 'MFCD00871934', 'PDSP1_001804', 'PDSP2_001787', 's4113', 'AKOS015896311', 'CCG-267081', 'DB06700', 'DS-1282', 'SB17444', 'NSC_6918664', 'NCGC00345883-04', 'NCGC00345883-07', 'SMR004701214', 'O-Desmethylvenlafaxine, analytical standard', 'O-Desmethylvenlafaxine, 1mg/ml in Methanol', 'CAS_386750-22-7', 'D5598', 'FT-0654519', 'FT-0666245', 'FT-0666246', 'NS00000330', 'SW219514-2', 'O-Desmethylvenlafaxine 0.1 mg/ml in Methanol', 'D07793', 'AB01563022_01', 'EN300-7353726', 'A844583', 'Q2419445', 'D,L-O-Desmethyl Venlafaxine (100 ug/mL in Methanol)', 'Venlafaxine O-desmethyl 100 microg/mL in Acetonitrile', 'Z1741977125', '1-[2-dimethylamino-1-(4-hydroxyphenyl)ethyl]cyclohexanol', '4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)-ethyl)phenol', '4-[2-(dimethylamino)-1-(1-oxidanylcyclohexyl)ethyl]phenol', '4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol #', '(RS)-1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexanol', '(S)-Desmethyl Venlafaxine D6', '4-[2-dimethylamino-1-(1-hydroxycyclohexyl)ethyl]phenol', 'R-(-)-O-Desmethyl-Venlafaxine', 'S-(+)-O-Desmethyl-Venlafaxine', 'D,L-O-Desmethyl Venlafaxine-[d6]', '4-[2-Dimethyamino-1-(1-hydroxycyclohexyl)ethyl]phenol', 'Desvenlafaxine', 'Desvenlafaxine', '93413-62-8']	263.188529	2.2154800000000003	positive	mcebio	pluskal_mce_1D1_D7_id
BUXIAWLTBSXYSW-UHFFFAOYSA-N	BUXIAWLTBSXYSW	Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1	Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3nc(C(C)(C)O)ccc3)nn2)nc(N)n1	AB928	['AB928', '2239273-34-6', 'Etrumadenant', 'AB-928', '3-[2-Amino-6-[1-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile', '3-(2-Amino-6-(1-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)pyrimidin-4-yl)-2-methylbenzonitrile', 'Etrumadenant [USAN]', 'W0ZE0NT8IF', '3-[2-Amino-6-[1-[[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl]-1H-1,2,3-triazol-4-yl]-4-pyrimidinyl]-2-methylbenzonitrile', '3-[2-amino-6-(1-{[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidin-4-yl]-2-methylbenzonitrile', '3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile', 'A2aR/A2bR antagonist-1', 'trumadenant', 'U30', 'UNII-W0ZE0NT8IF', 'ETRUMADENANT [INN]', 'ETRUMADENANT [WHO-DD]', 'CHEMBL4740383', 'SCHEMBL20401465', 'C23H22N8O', 'GTPL11154', 'BCP33220', 'EX-A3172', 'BDBM50594625', 'MFCD32263040', 'NSC823658', 's9608', 'WHO 11620', 'ZB1610', 'AKOS037649091', 'AB928 ; AB 928', 'NSC-823658', 'AC-36346', 'BS-16547', 'HY-129393', 'CS-0105184', 'D81385', 'EN300-7563176', 'Q66977586', '3-[2-amino-6-(1-{[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl}-1,2,3-triazol-4-yl)pyrimidin-4-yl]-2-methylbenzonitrile', 'Benzonitrile, 3-[2-amino-6-[1-[[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl]-1H-1,2,3-triazol-4-yl]-4-pyrimidinyl]-2-methyl-', 'AB928', 'AB928', '2239273-34-6']	426.191657	1.4756099999999994	both	mcebio	pluskal_mce_1D1_D7_id
NJGBTKGETPDVIK-UHFFFAOYSA-N	NJGBTKGETPDVIK	CC(=O)CCc1ccc(O)cc1	CC(=O)CCc1ccc(O)cc1	4-(4-Hydroxyphenyl)-2-butanone	"['4-(4-Hydroxyphenyl)-2-butanone', '5471-51-2', 'Raspberry ketone', '4-(4-Hydroxyphenyl)butan-2-one', 'Frambinone', 'Oxyphenalon', 'Rheosmin', '4-(p-Hydroxyphenyl)-2-butanone', 'Rasketone', '4-Hydroxybenzylacetone', 'p-Hydroxybenzyl acetone', '2-Butanone, 4-(4-hydroxyphenyl)-', '4-(3-Oxobutyl)phenol', '1-(p-Hydroxyphenyl)-3-butanone', '1-(4-Hydroxyphenyl)-3-butanone', 'rasberry ketone', '(p-Hydroxybenzyl)acetone', '2-BUTANONE, 4-(p-HYDROXYPHENYL)-', 'FEMA No. 2588', 'p-hydroxyphenylbutan-2-one', 'NSC 26515', 'RASPBERRYKETONE', '7QY1MH15BG', 'CHEMBL105912', 'DTXSID5044495', 'CHEBI:68656', ""4-(4'-hydroxyphenyl)-2-butanone"", 'MFCD00002394', 'NSC-26515', '4-[4-hydroxyphenyl]butan-2-one', 'Oxyphenylon', 'Hydroxyphenylbutanone, p-', 'EINECS 226-806-4', 'UNII-7QY1MH15BG', 'BRN 0776080', 'Himbeerketon', 'Frambione', 'Rheosmine', '4-(p-Hydroxyphenyl)-2-butanone (natural)', 'AI3-31812', 'HSDB 8163', 'p-Hydroxy benzylacetone', '(4-Hydroxybenzyl)acetone', '4-hydroxyphenylbutan-2-one', 'EC 226-806-4', 'SCHEMBL43308', 'WLN: QR D2V1', 'P-HYDROXY-BENZYLACETONE', 'RASPBERRY KETONE [MI]', 'RASPBERRY KETONE [INCI]', 'DTXCID3024495', 'RASPBERRY KETONE [VANDF]', 'FEMA 2588', 'RASPBERRY KETONE [USP-RS]', '4-(4-hydroxyphenyl) butan-2-one', '4-(4-hydroxyphenyl)-butan-2-one', 'HY-N1426', 'NSC26515', '1-(4-hydroxy-phenyl)-butan-3-one', 'Tox21_301459', '4-(4-Hydroxy-phenyl)-butan-2-one', 'BDBM50315100', 's9480', 'AKOS000120840', '4(P-HYDROXYPHENYL)-2-BUTANONE', 'PS-4612', 'RASPBERRY KETONE [USP IMPURITY]', '4-(4-Hydroxyphenyl)-2-butanone, 99%', 'NCGC00255780-01', 'AC-24193', 'SY004032', 'CAS-5471-51-2', 'DOBUTAMINE IMPURITY B [EP IMPURITY]', 'CS-0016855', 'FT-0616638', 'FT-0669951', 'H0604', 'NS00001157', 'EN300-18634', '4-(P-HYDROXYPHENYL)-2-BUTANONE [FCC]', '4-(P-HYDROXYPHENYL)-2-BUTANONE [FHFI]', 'D70581', '4-(4-HYDROXYPHENYL)BUTAN-2-ONE [WHO-DD]', 'A830340', 'AE-473/30684056', 'Q414484', 'W-105606', '4-(4-Hydroxyphenyl)-2-butanone, >=98%, FCC, FG', '4-(4-Hydroxyphenyl)-2-butanone, analytical standard', 'Z87001611', 'DOBUTAMINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', '4-(4-Hydroxyphenyl)-2-butanone, natural, >=98%, FCC, FG', '4-(4-Hydroxyphenyl)-2-butanone, certified reference material, TraceCERT(R)', 'Raspberry ketone, United States Pharmacopeia (USP) Reference Standard', 'RACTOPAMINE HYDROCHLORIDE SUSPENSION IMPURITY, RASPBERRY KETONE- [USP IMPURITY]', 'BKZ', 'Dobutamine Hydrochloride Imp. B (EP); Dobutamine Imp. B (EP); 4-(4-Hydroxyphenyl)butan-2-one; Dobutamine Hydrochloride Impurity B; Dobutamine Impurity B', 'Nat. Raspberry Ketone', 'NATURAL RASPBERRY KETONE', '4-(p-Hydroxyphenyl)2-Butanone', '2-Butanone,4-Hydroxybenzylacetone', 'BBL009822', 'STK801275', ""4-(4'-Hydroxyphenyl)-2-butanone-[d5]"", 'DB-003440', 'Frambione; 4-(4-Hydroxyphenyl)-2-butanone', '4-(4-Hydroxyphenyl)-2-butanone', 'Raspberry ketone', '5471-51-2']"	164.08373	1.39668	missing	mcebio	pluskal_mce_1D1_D7_id
DDLPXZXBWGJRGK-UHFFFAOYSA-N	DDLPXZXBWGJRGK	CCc1c(C#Cc2cn3nccc3nc2)cc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1	CCc1c(C#Cc2cn3nccc3nc2)cc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1	1429617-90-2	['1429617-90-2', 'DDR1-IN-2', 'DDR1 inhibitor 7rh', '4-ethyl-N-{3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-3-(2-{pyrazolo[1,5-a]pyrimidin-6-yl}ethynyl)benzamide', 'DDR1-IN-7rh', '4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide', 'CHEMBL2336015', '4-Ethyl-n-(3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl)-3-(2-(pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamide', '4-Ethyl-N-{3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl-3-(2-{pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide', '7rh', 'PRP003-013', '4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)-phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide', 'SCHEMBL19801991', 'C30H29F3N6O', 'DDLPXZXBWGJRGK-UHFFFAOYSA-N', 'BDBM50430839', 'HY-U00444', 'MFCD30185014', 'AKOS027427003', 'SB19063', 'NCGC00347217-01', 'NCGC00347217-03', 'AS-53501', 'BR162591', 'DDR1 Inhibitor 7rh, >=98% (HPLC)', 'CS-0035397', 'P16587', '4-ethyl-N-(3-(trifluoromethyl)-5-((4-methylpiperazin-1-yl)methyl)phenyl)-3-(2-(pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamide', '4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide', '4-Ethyl-N-[3-[(4-methyl-1-piperazinyl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide', 'J3.552.498C', 'N-[3-(Trifluoromethyl)-5-[(4-methylpiperazino)methyl]phenyl]-3-[(pyrazolo[1,5-a]pyrimidine-6-yl)ethynyl]-4-ethylbenzamide', '1429617-90-2', 'DDR1-IN-2', '1429617-90-2']	546.235494	3.786920000000003	both	mcebio	pluskal_mce_1D1_D7_id
KKPKUPKKMALLKG-QDYVESOYSA-N	KKPKUPKKMALLKG	COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)oc2c1	COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1	Complanatuside	"['Complanatuside', '116183-66-5', 'Complanatoside', '4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-', '5-hydroxy-7-methoxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one', 'Complanatuside A', '5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one', 'Complanatoside-A', ""Rhamnocitrin-3,4'-O-diglucoside"", '4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-7-methoxy-', '5-HYDROXY-7-METHOXY-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)CHROMEN-4-ONE', 'CHEMBL556883', 'DTXSID80151307', 'HY-N1444', 's9217', 'AKOS016011058', 'CCG-270265', 'CS-6946', '4H-1-Benzopyran-4-one,3-(b-D-glucopyranosyloxy)-2-[4-(b-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-', 'AC-34732', 'MS-30810', 'A893600', ""3,4'-Di(beta-D-glucopyranosyloxy)-5-hydroxy-7-methoxyflavone"", '4-[3-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl]phenyl beta-D-glucopyranoside', 'Complanatuside', 'Complanatuside', '116183-66-5']"	624.169035	-4.22658999999999	both	mcebio	pluskal_mce_1D1_D8_id
YHUKWWWCNSTFHL-RIYZIHGNSA-N	YHUKWWWCNSTFHL	O=C1NC(=O)C(=Cc2c[nH]c(=O)c(-c3cnc(N4CCNCC4)cc3)c2)S1	O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3cnc(N4CCNCC4)cc3)c2)S1	Protein kinase inhibitors 1	"['Protein kinase inhibitors 1', '1365986-44-2', 'CHEMBL4587433', '(5E)-5-[[6-oxo-5-(6-piperazin-1-ylpyridin-3-yl)-1H-pyridin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione', 'HIPK2 inhibitor', 'CVM-6-139-1', 'Protein kinase inhibitors I', 'BDBM50563559', 'HY-U00439', 'CS-0035384', 'N17032', ""5-((2-Oxo-6'-(piperazin-1-yl)-1,2-dihydro-[3,3'-bipyridin]-5-yl)methylene)thiazolidine-2,4-dione"", 'Protein kinase inhibitors 1 hydrochloride', 'HY-U00439A', 'AT28043', 'PROTEIN KINASE INHIBITORS 1 HCL', 'MS-27358', 'Protein kinase inhibitor 1 (hydrochloride)', 'CS-0043431', ""(E)-5-((2-Oxo-6'-(piperazin-1-yl)-1,2-dihydro-[3,3'-bipyridin]-5-yl)methylene)thiazolidine-2,4-dione hydrochloride"", 'Protein kinase inhibitors 1', 'Protein kinase inhibitors 1 hydrochloride', None]"	383.10521	1.25495	both	mcebio	pluskal_mce_1D1_D8_id
PUMGFEMNXBLDKD-UHFFFAOYSA-N	PUMGFEMNXBLDKD	N#Cc1c2ccc(N)cc2nc2cc(N)ccc12	N#Cc1c2ccc(N)cc2nc2cc(N)ccc12	CTX1	['CTX1', '501935-96-2', '3,6-diaminoacridine-9-carbonitrile', '9-Acridinecarbonitrile,  3,6-diamino-', 'CTX-1', '3,6-Diamino-acridine-9-carbonitrile', '9-Acridinecarbonitrile, 3,6-diamino-', 'SCHEMBL17154384', 'BVA93596', 'HY-U00442', 'AKOS040741576', 'MS-23352', 'DB-273282', 'CS-0035392', 'G14018', 'CTX1', 'CTX1', '501935-96-2']	234.090546	0.7513100000000001	missing	mcebio	pluskal_mce_1D1_D8_id
XCUCMLUTCAKSOZ-FIRIVFDPSA-N	XCUCMLUTCAKSOZ	COc1c(OC)cc2c(c1)CCN(C)C2Cc1cc(Oc2c(OC)cc3CCN(C)C(Cc4ccc(O)cc4)c3c2)c(O)cc1	COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1	Liensinine	['Liensinine', '2586-96-1', '4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol', 'SCHEMBL12807599', 'EX-A8013N', 'DTXSID80948754', 'CHEBI:186021', '4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol', 'HY-N0484', 'MFCD03427702', 's9411', 'AKOS015903080', 'CCG-270234', 'AC-34403', 'AS-56226', '1ST158085', 'CS-0009003', 'H10631', 'Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinyl)oxy)-, (R-(R*,R*))-', 'Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]-', 'Liensinine', 'Liensinine', '2586-96-1']	610.304287	2.894170000000001	both	mcebio	pluskal_mce_1D1_D8_id
ZTQLCNOQWGSELY-UHFFFAOYSA-N	ZTQLCNOQWGSELY	Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(O)ccc2)c1=O	Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cc(O)ccc2)c1=O	TC13172	['TC13172', '2093393-05-4', '3-[3-(3-Hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione', '3-(3-(3-Hydroxyphenyl)prop-2-yn-1-yl)-1,7-dimethyl-8-(methylsulfonyl)-3,7-dihydro-1H-purine-2,6-dione', 'CHEMBL4455958', 'SCHEMBL21602512', 'tc-13172', 'GLXC-26267', 'BCP25145', 'EX-A3033', 'ZB1558', 'AKOS040742690', 'AC-36314', 'MS-26432', 'CID 134691750', 'HY-101524', 'CS-0021627', 'TC 13172; TC-13172', 'G16289', 'EN300-1700101', '3-[3-(3-hydroxyphenyl)prop-2-yn-1-yl]-8-methanesulfonyl-1,7-dimethylpurine-2,6-dione', '3,7-Dihydro-3-[3-(3-hydroxyphenyl)-2-propyn-1-yl]-1,7-dimethyl-8-(methylsulfonyl)-1H-purine-2,6-dione', '3-(3-(3-hydroxyphenyl)prop-2-yn-1-yl)-1,7-dimethyl-8-(methylsulfonyl)-1H-purine-2,6(3H,7H)-dione', '3-[3-(3-hydroxyphenyl)prop-2-yn-1-yl]-8-methanesulfonyl-1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'TC13172', 'TC13172', '2093393-05-4']	388.084141	0.3407299999999996	negative	mcebio	pluskal_mce_1D1_D8_id
KBQCEQAXHPIRTF-UHFFFAOYSA-N	KBQCEQAXHPIRTF	Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23	Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23	AZD5991	['AZD5991', 'AZD-5991', '2143061-81-6', 'UNII-E3T5XXY9HX', 'AZD-5991 Racemate', '2143010-83-5', '2143061-82-7', '17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid', 'E3T5XXY9HX', 'AZD-5991 (Racemate)', 'AZD5991S', '2143061-81-6 (free base)', '(Z)-16-chloro-11,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(7,3)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid', '17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14.7.011,15.016,21.020,24.030,35)octatriaconta1(37),4(38),6,11,14,16,18,20,23,31,33,35-tridecaene-23-carboxylic acid', 'AZD-5991 S-enantiomer', 'CHEMBL4297482', 'SCHEMBL19472011', 'EX-A2673A', 'GTPL11783', 'AZD 5991 [WHO-DD]', 'US10196404, Example 1', 'US10196404, Example 2', 'US10196404, Example 3', 'BDBM333146', 'DTXSID601098260', 'AZD 5991', 'BCP23513', 'BCP30972', 'BCP30973', 'EX-A2673', 'NSC807055', 's8643', 'AKOS040732511', 'DB14792', 'HY-101533A', 'NSC-807055', 'AZD 5991 (AZD5991)', 'AZD-5991; AZD 5991', '22H-9,4,8-(Metheniminomethyno)-14,20:26,23-dimetheno-10H,20H-pyrazolo[4,3-l][2,15,22,18,19]benzoxadithiadiazacyclohexacosine-32-carboxylic acid, 5-chloro-2,11,12,24,27,29-hexahydro-2,3,24,33-tetramethyl-, (3aS)-', 'HY-101533', 'CS-0021671', 'CS-0077938', 'AZD 5991 S-enantiomer ;AZD5991 S-enantiomer', 'A937371', 'AZD5991; AZD-5991; AZD 5991;CAS:2143061-81-6;2143061-82-7', '(S)-16-Chloro-11,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(7,3)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid', '(S)-16-Chloro-11,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(7,3)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylicacid', '16-Chloro-11,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(7,3)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid', '17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo[27.7.1.1,.0(1)(1),(1).0(1),(2)(1).0(2),(2).0(3),(3)]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid', '17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo[27.7.1.1,.0,.0,.0,.0,octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid', 'E4W', 'A16880', 'AZD5991', 'AZD-5991', '2143061-81-6']	671.17916	6.040680000000006	positive	mcebio	pluskal_mce_1D1_D8_id
DIXMMXNNKLCLOM-WJDWOHSUSA-N	DIXMMXNNKLCLOM	O=C1N=C(N2CCCCN2)SC1=Cc1c(OC(=O)N2CCCC2)cc(F)cc1	O=C1N=C(N2CCCCN2)S/C1=C\c1c(OC(=O)N2CCCC2)cc(F)cc1	1181083-81-7	['1181083-81-7', 'CLP-290', 'CLP290', '(Z)-5-Fluoro-2-((4-oxo-2-(tetrahydropyridazin-1(2H)-yl)thiazol-5(4H)-ylidene)methyl)phenyl pyrrolidine-1-carboxylate', '[5-Fluoro-2-[(Z)-(2-hexahydropyridazin-1-yl-4-oxo-thiazol-5-ylidene)methyl]phenyl] pyrrolidine-1-carboxylate', 'CLP 290', 'DIXMMXNNKLCLOM-WJDWOHSUSA-N', '2-([(5z)-2-(1,2-Diazinan-1-yl)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]methyl)-5-fluorophenyl pyrrolidine-1-carboxylate', '2-{[(5Z)-2-(1,2-diazinan-1-yl)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}-5-fluorophenyl pyrrolidine-1-carboxylate', 'C19H21FN4O3S', 'SCHEMBL3430470', '2-{[(5Z)-2-(1,2-diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl}-5-fluorophenyl pyrrolidine-1-carboxylate', 'BCP25040', 'EX-A3102', 'ZB1581', 'AKOS025291266', '1-pyrrolidinecarboxylic acid, 5-fluoro-2-[(Z)-[4-oxo-2-(tetrahydro-1(2H)-pyridazinyl)-5(4H)-thiazolylidene]methyl]phenyl ester', 'AC-36332', 'AS-52222', 'CLP290, >=98% (HPLC)', 'HY-103023', 'CS-0023300', '[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] pyrrolidine-1-carboxylate', '[5-Fluoro-2-[(Z)-(2-hexahydropyridazin-1-yl-4-oxothiazol-5-ylidene)methyl]phenyl] pyrrolidine-1-carboxylate', 'MFCD28166314', '1181083-81-7', 'CLP290', '1181083-81-7']	404.13184	2.473880000000001	both	mcebio	pluskal_mce_1D1_D8_id
OWCRARVHWCCRAG-UHFFFAOYSA-N	OWCRARVHWCCRAG	COc1cc2c(cc1)c1c3c(ncc1)ccc(=O)n23	COc1cc2c(cc1)c1c3c(ncc1)ccc(=O)n23	9-Methoxycanthin-6-one	['9-Methoxycanthin-6-one', '74991-91-6', '8-Methoxycanthin-6-one', '9-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one', 'CHEBI:66699', '13-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one', 'C15H10N2O2', '13-methoxy-1,6-diazatetracyclo[7.6.1.0(5,16).0(10,15)]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one', 'CHEMBL504978', 'DTXSID90432290', 'BCP33217', 'ZCA99191', 'AKOS037515610', 'NCGC00385518-01', 'AS-57655', 'PD098532', 'DB-229744', 'HY-112642', 'CS-0058761', 'D93564', 'Q27135320', '13-METHOXY-1,6-DIAZATETRACYCLO[7.6.1.0?,(1)?.0(1)?,(1)?]HEXADECA-3,5,7,9(16),10(15),11,13-HEPTAEN-2-ONE', '13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one', '9-Methoxycanthin-6-one', '9-Methoxycanthin-6-one', '74991-91-6']	250.074228	1.81373	positive	mcebio	pluskal_mce_1D1_D8_id
BIHPJIJLDNUDGH-UHFFFAOYSA-N	BIHPJIJLDNUDGH	CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1	CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1	1892576-58-7	['1892576-58-7', 'PF-06747711', '3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide', '3-cyano-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide', '3-cyano-N-{1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl}benzamide', 'CHEMBL4278903', 'SCHEMBL17628901', 'GTPL10078', 'C26H26F3N5O2', 'BDBM189877', 'EX-A3135', 'MFCD31697703', 'AKOS037648989', 'example 5 [WO2016046755A1]', 'BS-16197', 'PF-06747711; RORC2 Inverse Agonist', 'HY-112706', 'CS-0062830', 'D81082', 'RORC2 inverse agonist 66 [PMID: 30130103]', 'US9670201, 5 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide', '1892576-58-7', 'PF-06747711', '1892576-58-7']	497.20386	4.050210000000003	both	mcebio	pluskal_mce_1D1_D8_id
XAFSFXYJOJWLJD-UHFFFAOYSA-N	XAFSFXYJOJWLJD	CCN1CCN(C(c2cnccc2)c2cc(Cl)c3cccnc3c2O)CC1	CCN1CCN(C(c2cnccc2)c2cc(Cl)c3cccnc3c2O)CC1	BRD 4354	['BRD 4354', '315698-07-8', 'BRD4354', 'MLS000564806', '5-chloro-7-[(4-ethyl-1-piperazinyl)-(3-pyridinyl)methyl]-8-quinolinol', 'SMR000151966', '5-chloro-7-[(4-ethylpiperazin-1-yl)(pyridin-3-yl)methyl]quinolin-8-ol', '5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol', 'BRD-4354', '5-chloro-7-((4-ethylpiperazin-1-yl)(pyridin-3-yl)methyl)quinolin-8-ol', 'SR-01000115983', 'Oprea1_505728', 'Oprea1_822381', 'CHEMBL1363249', 'SCHEMBL15781875', 'BDBM49152', 'CHEBI:93828', 'cid_3516032', 'HMS2399C15', 'DNDI1417827', 'STL487194', 'AKOS000808840', 'AKOS016290565', 'MS-26279', 'BRD4354, >=98% (HPLC)', 'HY-112719', 'CS-0062885', 'G13134', 'EN300-7562744', 'SR-01000115983-1', 'SR-01000115983-3', 'BRD-A24054354-001-05-7', 'BRD-A24054354-001-14-9', 'Q27165560', 'Z56842574', '5-chloro-7-[(4-ethylpiperazino)-(3-pyridyl)methyl]quinolin-8-ol', '5-chloranyl-7-[(4-ethylpiperazin-1-yl)-pyridin-3-yl-methyl]quinolin-8-ol', '5-Chloro-7-[(4-ethyl-1-piperazinyl)-3-pyridinylmethyl]-8-quinolinol', 'BRD 4354', 'BRD 4354', '315698-07-8']	382.156039	2.7154500000000006	positive	mcebio	pluskal_mce_1D1_D8_id
OAYRYNVEFFWSHK-UHFFFAOYSA-N	OAYRYNVEFFWSHK	O=c1[nH]c(=O)c2ccccc2o1	O=c1[nH]c(=O)c2ccccc2o1	Carsalam	['Carsalam', '2037-95-8', '2H-1,3-BENZOXAZINE-2,4(3H)-DIONE', '2H-Benzo[e][1,3]oxazine-2,4(3H)-dione', 'Beaprine', '1,3-Benzoxazine-2,4-dione', 'Ruhmal', 'carbonylsalicylamide', '3,4-dihydro-2H-1,3-benzoxazine-2,4-dione', 'NSC-36166', 'DTXSID3046584', '685H843ULU', 'Oxophenhydroxazine', 'MFCD00600566', 'NCGC00166265-01', 'Oxobenzhydroxazin', 'Oxophenhydroxazin', 'DTXCID1026584', 'Carsalamum', 'Carsalame', 'Carsalamo', 'Carsalamum [INN-Latin]', 'Carsalamo [INN-Spanish]', 'Carsalam [INN:BAN:DCF]', 'CAS-2037-95-8', 'SR-01000392668', 'NSC 36166', '4H-1,3-Benzoxazine-2,4(3H)-dione', 'BRN 0136767', 'UNII-685H843ULU', 'AI3-25161', 'OXYPHENHYDRAZINE', 'CARSALAM [INN]', 'CARSALAM [MI]', '2H-1,4(3H)-dione', '4H-1,4(3H)-dione', 'SCHEMBL26521', '4-27-00-03326 (Beilstein Handbook Reference)', 'MLS001249437', 'CHEMBL1720051', 'SCHEMBL17844931', 'AMY3892', 'CHEBI:134794', 'HMS3264N17', 'Pharmakon1600-01504504', 'HY-B1047', 'NSC36166', 'Tox21 112383', 'Tox21_112383', 'NSC758885', 's4555', 'AKOS015917497', 'Tox21_112383_1', 'CCG-213935', 'CS-4568', 'FD10735', 'NSC-758885', 'NCGC00166265-02', 'AS-10042', 'SMR000718659', 'SY110608', 'SBI-0207074.P001', '1,3-BENZOXAZINE-2,4-(3H)-DIONE', 'EU-0067206', 'NS00026608', '2H-1,3-Benzoxazine-2,4(3H)-dione, 98%', 'EN300-330999', 'AB00632416_03', 'AJ-333/25006179', 'J-013257', 'SR-01000392668-1', 'SR-01000392668-2', 'BRD-K13238618-001-01-8', 'Q27264215', 'Z1255365144', 'InChI=1/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11', 'J9W', 'A16429', 'Carsalam', 'Carsalam', '2037-95-8']	163.026943	1.85266	missing	mcebio	pluskal_mce_1D1_D9_id
PTKHFRNHJULJKT-UHFFFAOYSA-N	PTKHFRNHJULJKT	c1c(CN2CCCCC2)ccc(OCCCN2CCCCC2)c1	c1c(CN2CCCCC2)ccc(OCCCN2CCCCC2)c1	398473-34-2	['398473-34-2', 'JNJ-5207852', '1-[4-(3-piperidinopropoxy)benzyl]piperidine', 'JNJ 5207852', 'JNJ 5207852 dihydrochloride', '1-(4-(3-(piperidin-1-yl)propoxy)benzyl)piperidine', '1-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]piperidine', '4I9OVB1G7D', 'CHEMBL129542', '1-(3-(4-((Piperidin-1-yl)methyl)phenoxy)propyl)piperidine', 'Piperidine, 1-(3-(4-(1-piperidinylmethyl)phenoxy)propyl)-', '1-[3-[4-(1-piperidinylmethyl)phenoxy]propyl]piperidine', 'UNII-4I9OVB1G7D', 'JNJ-5207852 dihydrochloride', '1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piperidine', '1-(3-{4-[(piperidin-1-yl)methyl]phenoxy}propyl)piperidine', 'MLS001166116', 'GTPL1256', 'SCHEMBL3577334', 'DTXSID70377579', 'EX-A763', 'PTKHFRNHJULJKT-UHFFFAOYSA-N', 'HMS2852B03', 'BCP16434', 'YQA47334', 'BDBM50159110', 'MFCD05974930', 'AKOS005076686', 'JNJ5207852', 'NCGC00371012-01', 'AC-36816', 'HY-12190', 'SMR000550361', 'CS-0003148', 'L021228', '10X-0933', 'J-690293', 'Q6108574', '1-[3-(4-Piperidin-1-ylmethyl-phenoxy)-propyl]-piperidine', '1-({4-[3-(piperidin-1-yl)propoxy]phenyl} methyl)piperidine', '1-[4-(3-hexahydro-1-pyridinylpropoxy)benzyl]hexahydropyridine', '1-({4-[3-(PIPERIDIN-1-YL)PROPOXY]PHENYL}METHYL)PIPERIDINE', '1-[3-(4-hexahydro-1-pyridinylmethylphenoxy)propyl]hexahydropyridine', 'FT-0700304', '3-({N-[(Benzyloxy)carbonyl]-L-valyl}amino)-5-fluoro-4-oxopentanoic acid', '398473-34-2', 'JNJ-5207852', '398473-34-2']	316.251464	3.410180000000002	missing	mcebio	pluskal_mce_1D1_D9_id
DZFZXPPHBWCXPQ-UHFFFAOYSA-N	DZFZXPPHBWCXPQ	Cc1nn(C)c(C(=O)Nc2c(C)ccc(Oc3nn4cc(NC(=O)C5CC5)nc4cc3)c2)c1	Cc1nn(C)c(C(=O)Nc2c(C)ccc(Oc3nn4cc(NC(=O)C5CC5)nc4cc3)c2)c1	TAK-593	['TAK-593', '1005780-62-0', 'TAK 593', 'UNII-H3I42X8XX7', 'H3I42X8XX7', 'CHEMBL2180604', '1H-Pyrazole-5-carboxamide, N-(5-((2-((cyclopropylcarbonyl)amino)imidazo(1,2-b)pyridazin-6-yl)oxy)-2-methylphenyl)-1,3-dimethyl-', 'N-(5-((2-(cyclopropanecarboxamido)imidazo[1,2-b]pyridazin-6-yl)oxy)-2-methylphenyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide', '1H-Pyrazole-5-carboxamide, N-[5-[[2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]oxy]-2-methylphenyl]-1,3-dimethyl-;1H-Pyrazole-5-carboxamide, N-[5-[[2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]oxy]-2-methylphenyl]-1,3-dimethyl-', 'N-[5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide', 'SCHEMBL2515478', 'DZFZXPPHBWCXPQ-UHFFFAOYSA-N', 'EX-A5959', 'BDBM50399537', 'NSC800939', 'AKOS030526192', 'DB13093', 'NSC-800939', 'NCGC00485933-01', 'HY-15506', 'MS-28025', 'NS00073069', 'C13977', 'Q27279595', 'N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide', 'N-[5-({2-cyclopropaneamidoimidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide', 'A13555', 'TAK-593', 'TAK-593', '1005780-62-0']	445.186238	1.4083599999999996	missing	mcebio	pluskal_mce_1D1_D9_id
PUXPEQJKNAWNQA-AAEUAGOBSA-N	PUXPEQJKNAWNQA	CNc1nc(Nc2c(Cl)n(C3CCN(C4COC4)CC3F)nc2)ncc1C(F)(F)F	CNc1nc(Nc2c(Cl)n([C@H]3CCN(C4COC4)C[C@@H]3F)nc2)ncc1C(F)(F)F	GNE-9605	['GNE-9605', '1536200-31-3', 'GNE9605', '2-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine', 'CHEMBL3122117', 'rel-N2-(5-Chloro-1-((3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-4-yl)-N4-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine', 'GNE 9605', 'GTPL7919', 'SCHEMBL23373288', 'PUXPEQJKNAWNQA-AAEUAGOBSA-N', 'BCP10209', 'EX-A2064', 'BDBM50448110', 's7368', 'AKOS032947345', 'CCG-269231', 'CS-3297', 'NCGC00386367-02', 'NCGC00386367-03', 'NCGC00386367-04', 'BS-15967', 'CID 76328936', 'HY-12282', 'Q27077825', 'N2-{5-CHLORO-1-[(3S,4S)-3-FLUORO-1-(OXETAN-3-YL)PIPERIDIN-4-YL]PYRAZOL-4-YL}-N4-METHYL-5-(TRIFLUOROMETHYL)PYRIMIDINE-2,4-DIAMINE', 'GNE-9605', 'GNE-9605', '1536200-31-3']	449.135399	1.91776	positive	mcebio	pluskal_mce_1D1_D9_id
YDNOHCOYQVZOMC-UHFFFAOYSA-N	YDNOHCOYQVZOMC	Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1	Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1	PI-3065	['PI-3065', '955977-50-1', '4-(6-((4-(cyclopropylmethyl)piperazin-1-yl)methyl)-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl)morpholine', 'PI 3065', 'PI3065', 'CHEMBL4450504', '6-[[4-(Cyclopropylmethyl)-1-piperazinyl]methyl]-2-(5-fluoro-1H-indol-4-yl)-4-(4-morpholinyl)-thieno[3,2-d]pyrimidine', '4-[6-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine', 'GTPL8242', 'SCHEMBL2468696', 'EX-A531', 'BCP12801', 'BDBM50507818', 'MFCD28167771', 's7623', 'AKOS025404833', 'CCG-269751', 'LM-3414', 'NCGC00386429-03', '6-(4-cyclopropylmethyl-piperazin-1-ylmethyl)-2-(5-fluoro-1h-indol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine', 'AC-30278', 'AS-55952', 'CID 24937012', 'DA-40130', 'HY-12235', 'PI-3065?', 'F17360', 'A856126', 'J-690408', 'Q27088380', '4-(6-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl)-5-fluoro-1H-indole', 'FT-0700421', 'A14338', 'PI-3065', 'PI-3065', '955977-50-1']	506.226409	2.670720000000001	missing	mcebio	pluskal_mce_1D1_D9_id
NKMSVTGHOVMMHV-VCHYOVAHSA-N	NKMSVTGHOVMMHV	CC(=NNC(=O)c1cc(Br)c(C)cc1)c1c(O)cc(O)cc1	C/C(=N\NC(=O)c1cc(Br)c(C)cc1)c1c(O)cc(O)cc1	mTOR inhibitor-1	"['mTOR inhibitor-1', ""3-Bromo-N'-(1-(2,4-dihydroxyphenyl)ethylidene)-4-methylbenzohydrazide"", '468747-17-3', 'CHEMBL2094880', 'DNDI1417664', 'EX-A4160', 'MFCD03542241', 'STK027464', 'AKOS000494253', ""3-bromo-N'-[(1E)-1-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethyl]-4-methylbenzohydrazide"", 'BS-45415', 'HY-112914', 'CS-0067951', 'AN-329/41080816', 'Z57396719', 'mTOR inhibitor-1', 'mTOR inhibitor-1', '468747-17-3']"	362.026604	2.2337700000000007	missing	mcebio	pluskal_mce_1D1_D9_id
SXNJFOWDRLKDSF-XKHVUIRMSA-N	SXNJFOWDRLKDSF	CCC1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3)nc2N1C(C)C	CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3)nc2N1C(C)C	Volasertib	['Volasertib', '755038-65-4', 'BI 6727', 'Volasertib (BI 6727)', 'BI-6727', 'Volasertib [USAN]', 'BI6727 (Volasertib)', 'C34H50N8O3', 'Volasertib(BI6727)', 'BI6727', '6EM57086EA', 'Volasertib (USAN)', 'N-(Trans-4-(4-(cyclopropylMethyl)piperazin-1-yl)cyclohexyl)-4-(((R)-7-ethyl-8-isopropyl-5-Methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)aMino)-3-MethoxybenzaMide', 'N-{trans-4-[4-(Cyclopropylmethyl)piperazin-1-Yl]cyclohexyl}-4-{[(7r)-7-Ethyl-5-Methyl-8-(1-Methylethyl)-6-Oxo-5,6,7,8-Tetrahydropteridin-2-Yl]amino}-3-Methoxybenzamide', 'Bi6727(volasertib)', 'N-((1s,4S)-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-4-(((R)-7-ethyl-8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino)-3-methoxybenzamide', 'Volasertib [USAN:INN]', 'UNII-6EM57086EA', 'Benzamide, N-(trans-4-(4-(cyclopropylmethyl)-1-piperazinyl)cyclohexyl)-4-(((7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl)amino)-3-methoxy-', 'BENZAMIDE, N-[TRANS-4-[4-(CYCLOPROPYLMETHYL)-1-PIPERAZINYL]CYCLOHEXYL]-4-[[(7R)-7-ETHYL-5,6,7,8-TETRAHYDRO-5-METHYL-8-(1-METHYLETHYL)-6-OXO-2-PTERIDINYL]AMINO]-3-METHOXY-', 'IBI', 'BI6727,Volasertib', 'VOLASERTIB [INN]', 'VOLASERTIB [WHO-DD]', 'MLS006011195', 'SCHEMBL738946', 'GTPL7947', 'SCHEMBL2169101', 'SCHEMBL9888052', 'CHEMBL1233528', 'CHEMBL4284151', 'SCHEMBL21916558', 'BCPP000341', 'DTXSID801099395', 'DTXSID901025694', 'BCP02405', 'EX-A1364', 'BDBM50402023', 'MFCD20926414', 'NSC757149', 'NSC800965', 's2235', 'AKOS005266487', 'AKOS030257530', 'BCP9000403', 'CCG-264952', 'CS-0274', 'DB12062', 'NSC-757149', 'NSC-800965', 'NCGC00263087-01', 'NCGC00263087-02', 'NCGC00263087-03', 'NCGC00263087-11', 'NCGC00263087-12', 'NCGC00263087-14', 'NCGC00263087-15', 'NCGC00485964-01', 'AC-32844', 'AS-16996', 'HY-12137', 'SMR004702964', 'NS00073642', 'SW218140-2', 'D10182', 'SR-03000003275', 'Q7939986', 'SR-03000003275-1', '755038-54-1', 'N-((trans)-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-4-((R)-7-ethyl-8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-ylamino)-3-methoxybenzamide', 'N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzamide', 'N-[cis-4-[4-(Cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxybenzamide', 'n-[trans-4-[4-(cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7r)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxybenzamide', 'BI6727 - Volasertib', 'Volasertib', 'Volasertib', '755038-65-4']	618.400587	2.227640000000004	missing	mcebio	pluskal_mce_1D1_D9_id
DZUCZYXRADUTMW-UHFFFAOYSA-N	DZUCZYXRADUTMW	CCN(CC)CCCNC(=O)c1c2cccc3-c4ccccc4C(=O)c(c32)nc1	CCN(CC)CCCNC(=O)c1c2cccc3-c4ccccc4C(=O)c(c32)nc1	s130	['s130', '1160852-22-1', 'CHEMBL5218486', 'N-[3-(Diethylamino)propyl]-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12-carboxamide', 'BDBM50606468', 'AKOS040737289', 'MS-26415', 'HY-112818', 'CS-0065712', 'G16755', 'N-[3-(diethylamino)propyl]-8-oxo-10-azatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadeca-1(17),2,4,6,9,11,13,15-octaene-12-carboxamide', 'CID 44128205', 's130', 'S130', '1160852-22-1']	387.194677	2.9353300000000013	positive	mcebio	pluskal_mce_1D1_D9_id
NEWKHUASLBMWRE-UHFFFAOYSA-N	NEWKHUASLBMWRE	Cc1nc(C#Cc2ccccc2)ccc1	Cc1nc(C#Cc2ccccc2)ccc1	MPEP	['MPEP', '2-Methyl-6-(phenylethynyl)pyridine', '96206-92-7', '2-methyl-6-(2-phenylethynyl)pyridine', '6-Methyl-2-(phenylethynyl)pyridine', '7VC0YVI27Y', 'CHEMBL66654', 'CHEBI:64159', 'Pyridine, 2-methyl-6-(phenylethynyl)-', '2-methyl-6-(phenylethynyl)-pyridine', 'Tocris-1212', 'Lopac-M-5435', 'UNII-7VC0YVI27Y', 'Lopac0_000738', 'MLS006011229', 'SCHEMBL103061', '2-Picoline, 6-phenylethynyl-', 'GTPL1426', 'DTXSID7042564', '2-Methyl-6-phenylethynyl-pyridine', 'HMS3651F13', 'HMS3884D18', 'BCP05962', 'EX-A5620', '2-methyl-6-(phenyl-ethynyl)pyridine', 'BDBM50084137', 'HY-14609A', 'MFCD03787983', 's2809', '6-methyl-2-(2-phenylethynyl)pyridine', 'AKOS006275850', 'AM81262', 'CCG-204823', 'CS-0794', 'SDCCGSBI-0050716.P002', 'Pyridine, 6-methyl-2-(phenylethynyl)-', 'NCGC00015682-01', 'NCGC00015682-02', 'NCGC00015682-03', 'NCGC00015682-04', 'NCGC00015682-05', 'NCGC00015682-13', 'NCGC00025044-01', 'NCGC00025044-02', 'NCGC00025044-03', '2-Methyl-6-phenylethynyl-pyridine(MPEP)', 'SMR004702989', 'Pyridine, 2-methyl-6-(2-phenylethynyl)-', '[3H]-2-methyl-6-(phenylethynyl)-pyridine', '2-methyl-6-(phenylethynyl)pyridine (mpep)', 'SW219533-1', 'H11580', 'L000408', 'Q4596902', 'BRD-K60690191-003-02-1', 'F2167-5303', '219911-35-0', 'MPEP (Hydrochloride)', 'MPEP hydrochloride', '2-methyl-6-(phenylethynyl)pyridine hydrochloride', '6-Methyl-2-(phenylethynyl)pyridine hydrochloride', 'MPEP HCl', 'MPEP(HCl)', 'AU9X845ZWM', 'CHEBI:64158', '2-methyl-6-(2-phenylethynyl)pyridine;hydrochloride', '2-methyl-6-(phenylethynyl)pyridinium chloride', '6-methyl-2-(phenylethynyl)pyridinium chloride', 'SR-01000075996', 'UNII-AU9X845ZWM', 'MFCD02262119', 'EU-0100738', '6-METHYL-2-(PHENYLETHYNYL)-PYRIDINE HCL', 'C14H11N.HCl', 'MLS002153163', 'SCHEMBL660360', '2-METHYL-6-(PHENYLETHYNYL)PYRIDINE,HYDROCHLORIDE', 'CHEMBL1255868', 'DTXSID9043982', '2-METHYL-6-(PHENYLETHYNYL)PYRIDINE, HYDROCHLORIDE', 'EX-A194', 'BCP09452', 'Tox21_500738', 'HB0426', 'AKOS024456469', 'CCG-222042', 'CS-0793', 'LP00738', '2-methyl-6-(phenylethynyl)pyridine hcl', 'NCGC00094081-01', 'NCGC00261423-01', 'AC-32870', 'AC-35261', 'AS-55809', 'HY-14609', 'SMR001230657', 'DB-014655', 'FT-0762070', '2-methyl-6-(phenylethynyl)pyridinehydrochloride', '2-Methyl-6-phenylethynyl-pyridine hydrochloride', 'A13236', 'M 5435', 'N10886', '6-Methyl-2-(phenylethynyl)pyridine, hydrochloride', 'SR-01000075996-1', 'SR-01000075996-3', 'Pyridine, 2-methyl-6-(phenylethynyl)-, hydrochloride', 'Pyridine, 6-methyl-2-(phenylethynyl)-, hydrochloride', 'Q27133082', '2- methyl- 6- (2- phenylethynyl)- pyridine, monohydrochloride', '6-Methyl-2-(phenylethynyl)pyridine hydrochloride, >=98% (HPLC)', 'PYRIDINE, 2-METHYL-6-(2-PHENYLETHYNYL)-, HYDROCHLORIDE (1:1)', 'MPEP', 'MPEP (Hydrochloride)', '219911-35-0']	193.089149	2.6256900000000005	positive	mcebio	pluskal_mce_1D1_D9_id
WZRFLSDVFPIXOV-LRQRDZAKSA-N	WZRFLSDVFPIXOV	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1	GDC-0152	['GDC-0152', '873652-48-3', 'GDC 0152', 'GDC-0152 free base', 'UNII-4KW1M48SHS', '4KW1M48SHS', '(s)-1-((s)-2-cyclohexyl-2-((s)-2-(methylamino)propanamido)acetyl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide', 'GDC0152', 'CHEMBL2063869', '873652-48-3 (free base)', '(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide', 'WZRFLSDVFPIXOV-LRQRDZAKSA-N', 'GTPL7733', 'SCHEMBL10166489', 'DTXSID00236307', 'EX-A1658', 'BDBM50388975', 'GDC-0152?', 'NSC765898', 'AKOS040758990', 'CCG-269679', 'CS-3546', 'DB12380', 'GS-9762', 'NSC-765898', 'AC-32972', 'HY-13638', 'NS00072994', 'S7010', 'SW220303-1', 'D71050', 'A916910', 'Q27077778', 'Z2235802113', '(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide', 'L-PROLINAMIDE, N-METHYL-L-ALANYL-(2S)-2-CYCLOHEXYLGLYCYL-N-(4-PHENYL-1,2,3-THIADIAZOL-5-YL)-', 'A14135', 'GDC-0152', 'GDC-0152', '873652-48-3']	498.24131	2.04697	both	mcebio	pluskal_mce_1D1_D10_id
VWUXBMIQPBEWFH-WCCTWKNTSA-N	VWUXBMIQPBEWFH	CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3C1CCC2O	C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O	Fulvestrant	['Fulvestrant', '129453-61-8', 'Faslodex', 'ICI 182,780', 'Ici 182780', 'ICI-182780', 'ZD-9238', 'ZM 182780', 'ZM-182780', 'fulvestrantum', 'ZD9238', 'UNII-22X328QOC4', 'CCRIS 8741', 'Faslodex(ICI 182,780)', 'DTXSID4022369', 'CHEBI:31638', 'HSDB 7658', 'Fulvestrant (Faslodex)', 'Fulvestrant (Standard)', '22X328QOC4', 'Fulvestrant S enantiomer', 'NSC-759879', 'CHEMBL1358', '7alpha-(9-((4,4,5,5,5-Pentafluoropentyl)sulfinyl)nonyl)estra-1,3,5(10)-triene-3,17beta-diol', 'DTXCID202369', '(7R,8R,9S,13S,14S,17S)-13-methyl-7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', 'Estra-1,3,5(10)-triene-3,17-diol, 7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (7alpha,17beta)-', 'Fulvestrant [USAN:USP:INN:BAN]', 'NSC719276', 'NSC 759879', 'ZD 9238', 'Fulvestrant [USAN]', 'FULVESTRANT (MART.)', 'FULVESTRANT [MART.]', 'C32H47F5O3S', 'FULVESTRANT (USP-RS)', 'FULVESTRANT [USP-RS]', '(7R,13S,17S)-13-methyl-7-(9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'FULVESTRANT (EP MONOGRAPH)', 'FULVESTRANT (USP IMPURITY)', 'FULVESTRANT [EP MONOGRAPH]', 'FULVESTRANT [USP IMPURITY]', 'FULVESTRANT (USP MONOGRAPH)', 'FULVESTRANT [USP MONOGRAPH]', 'Fulvestrant (USAN:USP:INN:BAN)', 'Faslodex (TN)', '(7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol', '(7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1,3,5(10)-triene-3,17-diol', '7alpha-[9[(4,4,5,5,5-Pentafluropentyl)sulfinyl]nonyl]-estra-1,3,5(10)-triene-3, 17 beta diol', 'Estra-1,3,5(10)-triene-3,17-diol, 7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-, (7alpha,17beta)-', 'CAS-129453-61-8', 'ZD 182780', 'ICI182780', 'Fluvestrant', 'MFCD00903953', 'NCGC00024964-02', '1316849-17-8', '7alpha-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)estra-1(10),2,4-triene-3,17beta-diol', '7alpha-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17beta-diol', 'ZD-182780', 'FULVESTRANT [MI]', 'FULVESTRANT [INN]', 'FULVESTRANT [JAN]', 'FULVESTRANT [VANDF]', 'SCHEMBL8209', 'BIDD:PXR0136', 'FULVESTRANT [WHO-DD]', 'MLS006010187', 'BIDD:ER0348', 'Fulvestrant (JAN/USP/INN)', 'FULVESTRANT [EMA EPAR]', 'Fulvestrant, >98% (HPLC)', 'GTPL1015', 'EX-A959', 'FULVESTRANT [ORANGE BOOK]', 'ICI 182,780 (Fulvestrant)', 'ICI 182780- Bio-X', 'L02BA03', 'HMS2090N22', 'HMS3260G10', 'HMS3712A06', '(7R,8R,9S,13S,14S,17S)-13-methyl-7-(9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'Tox21_110939', 'Tox21_202604', 'Tox21_303656', 'Tox21_500114', 'BDBM50169743', 'HB2501', 'HY-13636R', 'AKOS015895669', 'Tox21_110939_1', 'AC-4693', 'BCP9000707', 'CCG-220082', 'CCG-221418', 'CS-1267', 'DB00947', 'LP00114', 'NSC-719276', 'SDCCGSBI-0633685.P001', 'ICI 182 780', 'ICI 182,789', 'NCGC00164789-02', 'NCGC00164789-04', 'NCGC00257357-01', 'NCGC00260152-01', 'NCGC00260799-01', 'NCGC00386134-10', '(7R,8S,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl) nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', 'AS-13024', 'BI167222', 'HY-13636', 'SMR001456109', 'BCP0726000227', 'CS-0694849', 'F1144', 'NS00004276', 'S1191', 'Fulvestrant, Vetec(TM) reagent grade, >98%', 'D01161', 'EN300-120628', 'AB01273957-01', 'AB01273957-02', 'AB01273957-03', 'AB01273957_04', 'J-005680', 'Q5508491', 'BRD-A85667082-001-12-7', 'Fulvestrant, European Pharmacopoeia (EP) Reference Standard', 'Fulvestrant, United States Pharmacopeia (USP) Reference Standard', 'Fulvestrant for system suitability, European Pharmacopoeia (EP) Reference Standard', '(13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(1S,3aS,3bR,4R,9bS,11aS)-11a-methyl-4-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol', '(7a,17b)-7-[9-[(4,4,5,5,5pentafluoropentyl)Sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol', '(7R,13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(7R,8R,9S,13S,14S,17S)-13-methyl-7-(9-(4,4,5,5,5-pentafluoropentyldihydrosulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(7R,8R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(7R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', '13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '13-Methyl-7-[9-(4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '7.ALPHA.-(9-(4,4,5,5,5-PENTAFLUOROPENTYLSULPHINYL)NONYL)ESTRA-1,3,5(10)-TRIENE-3,17.BETA.-DIOL', '7a-(9-((4,4,5,5,5,-Pentafluoropentyl)sulphinyl)nonyl)-estra-1,3,5(10)-triene-3,17b-diol', '7alpha,17beta-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol', '7alpha-(9-(4,4,5,5,5-PENTAFLUOROPENTYLSULPHINYL)NONYL)ESTRA-1,3,5(10)-TRIENE-3,17beta-DIOL', '7alpha-[9-(4,4,5,5,5-pentafluoro-pentylsulfinyl)nonyl]estra-1,3,5(10)-triene-3,17beta-diol', 'ESTRA-1,3,5(10)-TRIENE-3,17-DIOL, 7-(9-((4,4,5,5,5-PENTAFLUOROPENTYL)SULFINYL)NONYL)-, (7.ALPHA.,17.BETA.)-', 'Estra-1,5(10)-triene-3,17-diol, 7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (7.alpha.,17.beta.)-', '(7?,17?)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol', '7alpha-[9-[(RS)-(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17beta-diol', 'ICI 182780; ZD 9238; ZM 182780', 'Fulvestrant', 'Fulvestrant', '129453-61-8']	606.316607	8.110770000000006	both	mcebio	pluskal_mce_1D1_D10_id
CDRPUGZCRXZLFL-OWOJBTEDSA-N	CDRPUGZCRXZLFL	Oc1cc(C=Cc2cc(O)c(O)cc2)cc(O)c1	Oc1cc(/C=C/c2cc(O)c(O)cc2)cc(O)c1	piceatannol	"['piceatannol', '10083-24-6', '3-Hydroxyresveratol', 'trans-Piceatannol', '(E)-4-(3,5-dihydroxystyryl)benzene-1,2-diol', 'Astringenin', ""3,5,3',4'-Tetrahydroxystilbene"", ""3,3',4'5-Tetrahydroxystilbene"", '4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol', '(E)-Piceatannol', ""3,3',4,5'-Tetrahydroxystilbene"", '4339-71-3', 'NSC-365798', '4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol', 'C14H12O4', '6KS3LS0D4F', ""3,3',4,5'-Tetrahydroxy-trans-stilbene"", 'CHEBI:28814', 'NSC-622471', 'DB08399', ""trans-3,3',4,5'-Tetrahydroxystilbene"", 'CHEMBL69863', '4-(3,5-dihydroxystyryl)benzene-1,2-diol', 'astringinin', '1,2-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-, (E)-', 'C05901', 'MFCD00221715', 'NSC365798', 'NSC622471', 'piceatanol', ""3,4,3',5'-tetrahydroxy-trans-stilbene"", '4-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-1,2-benzenediol', 'J61.264B', ""3,3',4,5'-STILBENETETROL, (E)-"", ""3,3',4,5'-Stilbenetetrol"", '1,2-Benzenediol, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-', '4-((E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL)BENZENE-1,2-DIOL', '4-((E)-2-(3,5-DIHYDROXYPHENYL)VINYL)-1,2-BENZENEDIOL', 'SMR001230734', 'Astringenin;trans-Piceatannol', 'SR-01000076056', 'MLS003171221', 'UNII-6KS3LS0D4F', '4-((E)-2-(3,5-dihydroxyphenyl)vinyl)benzene-1,2-diol', 'NSC 365798', 'NSC 622471', '4-((1E)-2-(3,5-dihydroxyphenyl)ethenyl)benzene-1,2-diol', '4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol', 'Astringinine', '1,2-Benzenediol, 4-[2-(3,5-dihydroxyphenyl)ethenyl]-, (E)-', 'CCRIS 9289', '1,2-BENZENEDIOL, 4-((1E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL)-', 'Piceatannol, powder', '1,2-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-', 'BiomolKI_000023', 'PICEATANNOL [INCI]', 'BiomolKI2_000031', 'Lopac0_000915', 'SCHEMBL43541', 'BSPBio_001120', 'MLS002153321', 'MLS006010974', 'BIDD:ER0001', 'SCHEMBL505561', 'BMK1-C11', 'cid_667639', 'MEGxp0_000245', 'DTXSID6040587', 'REGID_for_CID_667639', 'CHEBI:92460', 'CDRPUGZCRXZLFL-OWOJBTEDSA-N', 'HMS1362H21', 'HMS1792H21', 'HMS1990H21', 'HMS2236B03', 'HMS3262H12', 'HMS3403H21', 'HMS3412J21', 'HMS3676J21', 'ML027', 'Tox21_500915', ""3,3'',4,5''-tetrahydroxystilbene"", 'BDBM50045936', 'HB0505', 'LMPK13090006', 's3026', ""3,4,3'',5''-tetrahydroxystillbene"", 'AKOS015914951', 'AC-5281', 'CCG-100627', 'CS-5657', 'FD18005', 'LP00915', 'SDCCGSBI-0050890.P002', 'IDI1_002155', 'SMP2_000263', 'NCGC00094226-01', 'NCGC00094226-02', 'NCGC00094226-03', 'NCGC00094226-04', 'NCGC00094226-05', 'NCGC00094226-06', 'NCGC00094226-07', 'NCGC00094226-20', 'NCGC00261600-01', 'AS-18099', 'HY-13518', ""trans-3,3'',4,5''-tetrahydroxystilbene"", ""3,4,3'',5''-tetrahydroxy-trans-stilbene"", 'EU-0100915', 'NS00014902', 'P1928', 'SW219501-1', 'K00089', 'P 0453', 'A800279', 'EN300-23569528', '1, 4-[2-(3,5-dihydroxyphenyl)ethenyl]-, (E)-', 'CU-00000000400-1', 'J-000228', 'Q7190608', 'SR-01000076056-1', 'SR-01000076056-6', 'SR-01000076056-9', 'BRD-K91509126-001-04-6', 'BRD-K91509126-001-05-3', '(E)-4-[2-(3,5Dihydroxyphenyl)ethenyl]1,2-benzenediol', 'F13BE9BB-B7D7-4D40-B31A-C15B953E033D', '(E)-4-[2-(3,5-Dihydroxyphenyl)ethenyl]1,2-benzenediol', '5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol', '5-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]benzene-1,3-diol', '1,2-Benzenediol, 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-', '4-[2-(3,5-dihydroxyphenyl)-(E)-1-ethenyl]-1,2-benzenediol', '4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol(Piceatannol)', '4-[2-(3,5-dihydroxyphenyl)-(E)-1-ethenyl]-1,2-benzenediol(Piceatannol)', ""(E)-4-[2-(3,5Dihydroxyphenyl)ethenyl]1,2-benzenediol, 3,3',4,5'-Tetrahydroxy-trans-stilbene"", '(E)-4-[2-(3,5Dihydroxyphenyl)ethenyl]1,2-benzenediol, 3,3a?4,5a?Tetrahydroxy-trans-stilbene', ""Stilbene-3,3',4,5'-tetrol"", 'Astringenin; trans-Piceatannol', 'piceatannol', 'Piceatannol', '10083-24-6']"	244.073559	0.7203399999999998	negative	mcebio	pluskal_mce_1D1_D10_id
NOIXNOMHHWGUTG-UHFFFAOYSA-N	NOIXNOMHHWGUTG	FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1	FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1	TP-10	['TP-10', '898563-00-3', '2-{4-[4-PYRIDIN-4-YL-1-(2,2,2-TRIFLUORO-ETHYL)-1H-PYRAZOL-3-YL]-PHENOXYMETHYL}-QUINOLINE', '2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline', 'Substituted pyrazole', 'substituted pyrazole, 13', 'CHEMBL562513', 'SCHEMBL3270782', 'BDBM31596', 'TP 10;TP10', 'BCP21628', 'YKB56300', 'AKOS030526976', 'CS-5242', '2-({4-[4-(4-Pyridinyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]p henoxy}methyl)quinoline', 'HY-14550', 'MS-28441', 'DB-346642', 'F85317', 'A898057', '2-{4-[-Pyridin-4-yl-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-yl]-phenoxymethyl}-quinoline', '2-{4-[-Pyridin-4-yl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]-phenoxymethyl}-quinoline', '2-((4-(4-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)phenoxy)methyl)quinoline', 'J3.550.486I', 'TP-10', 'TP-10', '898563-00-3']	460.151096	4.596020000000004	positive	mcebio	pluskal_mce_1D1_D10_id
HHZIURLSWUIHRB-UHFFFAOYSA-N	HHZIURLSWUIHRB	Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1	Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1	Nilotinib	['Nilotinib', '641571-10-0', 'Tasigna', 'AMN107', 'AMN 107', 'AMN-107', 'nilotinibum', 'Nilotinib free base', 'Nilotinib (AMN-107)', '4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl)benzamide', 'NSC-747599', '4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide', 'CHEBI:52172', 'HSDB 7842', 'UNII-F41401512X', 'MFCD09833716', '4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide', '4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide', 'CHEMBL255863', 'DTXSID5042663', 'F41401512X', 'EC 700-544-5', '641571-10-0 (free base)', 'NSC747599', 'NSC 747599', '4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzamide', '4-Methyl-N-(3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide', 'NILOTINIB (MART.)', 'NILOTINIB [MART.]', 'NILOTINIB (USP-RS)', 'NILOTINIB [USP-RS]', '4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-{(4-(pyridin-3-yl)pyrimidin-2-yl)amino}benzamide', 'benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-', 'N-(3-(3-(1H-Imidazolyl)propoxy)phenyl)-4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzamide', 'Nilotinib & its intermediates', '4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide', '4-METHYL-N-(3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)PHENYL)-3-((4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO)BENZAMIDE', 'Benzamide, 4-methyl-N-((3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-', 'BENZAMIDE, 4-METHYL-N-(3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)PHENYL)-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-', 'Nilotinib,AMN107,Tasigna;4-methyl-N-(3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)benzamide', 'SMR002544680', 'Nilotinib [USAN]', 'C28H22F3N7O', 'Nilotinib [USAN:INN:BAN]', 'Nilotinib- Bio-X', '3gp0', 'NILOTINIB [INN]', 'NILOTINIB [MI]', 'AMN 107 Base Form', 'Nilotinib (USAN/INN)', 'NILOTINIB [HSDB]', 'NILOTINIB [VANDF]', 'NILOTINIB [WHO-DD]', 'SCHEMBL7901', 'NILOTINIB [EMA EPAR]', 'MLS003915611', 'MLS006010160', 'GTPL5697', 'DTXCID3022663', 'L01XE08', 'BCPP000149', 'HMS3244A13', 'HMS3244A14', 'HMS3244B13', 'HMS3295A23', 'HMS3654M07', 'HMS3748E11', 'BCP01367', 'EX-A8380', 'AC-647', 'BDBM50237710', 'NSC800804', 's1033', 'AKOS005063561', 'BCP9000989', 'CCG-264784', 'CS-0102', 'DB04868', 'NSC-800804', 'SB17315', 'NCGC00183285-01', 'NCGC00183285-03', 'NCGC00183285-04', 'NCGC00183285-09', 'NCGC00183285-15', '4-Methyl-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide', '4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)-phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide', 'AS-16214', 'BN164654', 'HY-10159', 'SY024415', 'AM20090651', 'NS00000665', 'SW218083-2', 'D08953', 'N-8207', 'AB01273978-01', 'AB01273978-02', 'AB01273978_03', 'EN300-7381984', 'A834657', 'Q412327', 'SR-01000931150', 'Q-101348', 'SR-01000931150-2', 'BRD-K81528515-001-04-7', 'Z1741976994', '1353151-22-0', '4-Methyl-N-[3-(4-methyl-1-imidazolyl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridyl)-2-pyrimidyl]amino]benzamide', '4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide', '4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4 -pyridin-3-ylpyrimidin-2-yl)amino]benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino] benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-(3-pyridyl)pyrimidin-2-yl]amino]benzamide', 'Benzamide, 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-', 'Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]- (9CI)', 'Nilotinib(AMN-107)', 'FT-0654026', 'EC-000.2344', 'Nilotinib', 'Nilotinib', '641571-10-0']	529.183793	4.4251400000000025	both	mcebio	pluskal_mce_1D1_D10_id
CHNUOJQWGUIOLD-NFZZJPOKSA-N	CHNUOJQWGUIOLD	CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O	CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1	epalrestat	['epalrestat', '82159-09-9', 'Kinedak', 'Epalrestatum', 'Epalrestat [INN]', 'Ono 2235', 'Ono-2235', '2-((z)-5-((e)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid', 'Aldonil', 'Aldorin', 'Tanglin', '2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid', 'CHEMBL56337', '5-((1Z,2E)-2-Methyl-3-phenylpropenylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid', '2-[(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid', 'CHEBI:31539', 'ONO2235', '5-((Z,E)-beta-Methylcinnamylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid', 'MFCD00865484', '424DV0807X', '{(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid', 'Epalrestatum [Latin]', 'ONO-2', '{5-[(E)-2-Methyl-3-phenyl-prop-2-en-(Z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid', 'ONO 2', 'Kinedak (TN)', 'DTXSID1046479', 'UNII-424DV0807X', '2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid', 'NCGC00164613-01', 'Epalrestat- Bio-X', '5-[(1Z, 2E)-2-methyl-3-phenylpropenylidene]-4-oxo2-thioxo-3-thiazolidineacetic acid', 'EPALRESTAT [MI]', 'EPALRESTAT [JAN]', 'Epalrestat (JP17/INN)', 'EPALRESTAT [MART.]', '3-Thiazolidineacetic acid, 5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo-, (E,E)-', 'EPALRESTAT [WHO-DD]', 'SCHEMBL49049', 'MLS000806985', 'GTPL11371', 'CHNUOJQWGUIOLD-NFZZJPOKSA-N', 'REGID_for_CID_1549120', 'HMS2747M09', 'HMS3887A17', 'BDBM50049730', 's2035', 'AKOS000274207', 'BCP9000649', 'CCG-267693', 'DB15293', 'NCGC00164613-08', 'NCGC00164613-12', 'AS-13345', 'BE164412', 'HY-66009', 'SMR000414799', 'BCP0726000053', 'E0906', 'SW219826-1', 'D01688', 'AB00647195_06', 'Q5382029', '[5-(2-Methyl-3-phenyl-allylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid', '2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid', '5-((Z,E)-.BETA.-METHYLCINNAMYLIDENE)-4-OXO-2-THIOXO-3-THIAZOLIDINEACETIC ACID', '(5-[(e)-2-methyl-3-phenyl-prop-2-en-(z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid 82159-', '2-[(5Z)-5-[(E)-3-phenil-2-methylprop-2-enylidene]-4-oxo-2-thioxo-3-thiazolidinyl]acetic acid', 'BBL029067', 'STK337187', '{(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid', 'epalrestat', 'Epalrestat', '82159-09-9']	319.033685	2.863990000000001	missing	mcebio	pluskal_mce_1D1_D10_id
MSSXBKQZZINCRI-UHFFFAOYSA-N	MSSXBKQZZINCRI	O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	mhy1485	['mhy1485', '326914-06-1', '4,6-dimorpholino-N-(4-nitrophenyl)-1,3,5-triazin-2-amine', 'MHY 1485', '4,6-bis(morpholin-4-yl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine', '4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine', 'MHY-1485', 'C17H21N7O4', 'ChemDiv1_000914', 'Cambridge id 5224348', 'Oprea1_533317', 'MLS001143820', 'CHEMBL178185', 'SCHEMBL18953047', 'HMS589J12', 'EX-A699', 'MSSXBKQZZINCRI-UHFFFAOYSA-N', 'HMS2794L24', 'BCP14769', 'BNA91406', 'HY-B0795', 'MHY1485?', '1,3,5-Triazin-2-amine, 4,6-di-4-morpholinyl-N-(4-nitrophenyl)-', 'HB7154', 'MFCD00489974', 's7811', 'STL275124', 'AKOS000668521', 'CCG-268489', 'CS-3946', 'NCGC00370729-08', 'AC-32944', 'AS-16561', 'SMR000473259', 'M3107', 'SR-01000408125', 'J-690282', 'SR-01000408125-1', '4,6-di(morpholin-4-yl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine', 'FT-0700290', '(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-(4-nitro-phenyl)-amine', 'N-(4-Nitrophenyl)-4,6-dimorpholino-s-triazine-2-amine', 'mhy1485', 'MHY1485', '326914-06-1']	387.165502	-0.7064499999999982	positive	mcebio	pluskal_mce_1D1_D10_id
JZRWCGZRTZMZEH-UHFFFAOYSA-N	JZRWCGZRTZMZEH	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	thiamine	['thiamine', 'thiamin', 'vitamin B1', 'Aneurin', 'Antiberiberi factor', 'Thiamine ion', 'thiaminium', 'Betaxin', '70-16-6', 'thiamine(1+)', 'Biamine', 'thiamine(1+) ion', 'CHEBI:18385', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'Thiamine (Vit B1)', '3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM', '4ABT0J945J', 'VIB', 'THD', 'Thiaminum (INN-Latin)', 'Tiamina (INN-Spanish)', 'UNII-X66NSO3N35', 'CCRIS 5823', 'HSDB 220', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium', 'DTXSID2023648', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-', '[3H]thiamine', '[3H]-thiamine', 'Vitamin B 1', 'NSC36226', '[3H]vitamin B1', 'EINECS 200-425-3', 'vitaminum b1', '1sbr', '3rlb', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'ThOH', 'Vit B1', 'Thiamine HCL 100 mg', 'Prestwick0_000631', 'Prestwick1_000631', 'Prestwick2_000631', 'Prestwick3_000631', 'bmse000274', 'TimTec1_000613', 'CHEMBL1547', 'THIAMIN; VITAMIN B1', 'UNII-4ABT0J945J', 'SCHEMBL10075', 'BSPBio_000622', 'SPBio_002841', 'BPBio1_000686', 'DTXCID903648', 'GTPL4628', 'GTPL4629', 'SCHEMBL22129283', 'A11DA01', 'DTXSID50220251', 'JZRWCGZRTZMZEH-UHFFFAOYSA-N', 'BDBM50373877', 'AKOS000668650', 'DB00152', '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol', '3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'SMP1_000084', 'NCGC00017013-05', 'NCGC00017013-06', 'NCGC00188957-01', 'NCGC00188957-02', 'NS00002759', 'C00378', 'Q83187', '2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl)ethanol', '59-43-8', 'Thiamine chloride', 'Thiamine monochloride', 'Aneurine', 'Vitaneurin', 'Bethiamin', 'Oryzanin', 'Beivon', 'Apatate drape', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride', 'Thiacoat', 'Thiaminum', 'Tiamina', 'Betabion', 'thiamine(1+) chloride', 'Vitamin b-1', 'Thiaminum [INN-Latin]', 'Tiamina [INN-Spanish]', 'X66NSO3N35', 'CHEBI:33283', 'Thiamine (INN)', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride', 'Oryzanine', 'THIAMINE [INN]', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'Thiamine, chloride', 'B-Amin', 'Thiamine [INN:BAN]', '3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'Thiamine hydrochloride;3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2- hydroxyethyl)-4-methylthiazolium chloride;3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride', 'Oryzenin', 'Vitamin B1 (TN)', 'Vitamin B1 ,(S)', 'THIAMINE [HSDB]', 'THIAMINE [MI]', 'THIAMINE [VANDF]', 'THIAMINE [WHO-DD]', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydrox yethyl)-4-methylthiazolium chloride', 'CHEMBL1588', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-chloride', 'SCHEMBL10074', 'VITAMIN B1 [VANDF]', 'MLS001304099', 'THIAMINE [ORANGE BOOK]', 'VITAMIN B1 [GREEN BOOK]', 'MYVIATVLJGTBFV-UHFFFAOYSA-M', 'HMS2233P06', 'HMS3372N17', 'HY-A0100', 'MFCD00044586', 'AKOS015960561', 'CS-7793', 'AC-11683', 'AS-15935', 'SMR000718788', 'FT-0603249', 'NS00099891', 'D08580', 'EN300-257540', 'A832318', 'W-105322', 'Q27115611', 'Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-chloride', '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol chloride;Vitamin B1', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride (1:1)', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride (1:1)', 'Thiadoxine', 'Bequin', 'STL301841', '3-(2-Methyl-4-aminopyrimidine-5-ylmethyl)-4-methylthiazolium-5-ethanol', 'Vitamin B1 Mononitrate, USP', 'DB-017724', 'thiamine', 'Thiamine monochloride', '59-43-8']	265.111759	0.00829	positive	mcebio	pluskal_mce_1D1_D10_id
AIWJVLQNYNCDSL-UHFFFAOYSA-N	AIWJVLQNYNCDSL	CN(C)Cc1ccc(-c2c3nccc(-c4cc(NC(=O)c5cc(C(F)(F)F)ccc5)ccc4)n3nc2)cc1	CN(C)Cc1ccc(-c2c3nccc(-c4cc(NC(=O)c5cc(C(F)(F)F)ccc5)ccc4)n3nc2)cc1	B-Raf IN 1	['B-Raf IN 1', '950736-05-7', 'B-Raf-IN-1', 'n-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide', 'MDK36057', 'CHEMBL1087397', 'N-(3-(3-(4-((dimethylamino)methyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide', 'N-[3-[3-[4-[(dimethylamino)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide', 'B-Raf IN 1?', 'SCHEMBL4655705', 'AIWJVLQNYNCDSL-UHFFFAOYSA-N', 'BCP28151', 'EX-A2630', 'BDBM50312057', 'MFCD25977055', 'AKOS026750232', 'CS-3238', 'NCGC00390594-01', 'AS-78663', 'HY-18227', 'S6538', 'A902839', 'Q27456815', 'B-Raf-IN 1; B-Raf-IN1; MDK36057; MDK-36057; MDK 36057', 'N-[3-[3-[4-[(Dimethylamino)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide;B-Raf IN 1', 'B-Raf IN 1', 'B-Raf IN 1', '950736-05-7']	515.193295	4.877010000000004	both	mcebio	pluskal_mce_1D1_D10_id
ZKFQEACEUNWPMT-UHFFFAOYSA-N	ZKFQEACEUNWPMT	CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1	CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1	Azelnidipine	['Azelnidipine', '123524-52-7', '3-(1-Benzhydrylazetidin-3-yl) 5-isopropyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Calblock', 'Azelnidipine [INN]', 'CS 905', 'CS-905', 'RS-9054', 'PV23P19YUG', 'DTXSID3020120', 'MFCD00865803', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-AMINO-1,4-DIHYDRO-6-METHYL-4-(3-NITROPHENYL)-, 3-[1-(DIPHENYLMETHYL)-3-AZETIDINYL] 5-(1-METHYLETHYL) ESTER', 'NCGC00167436-01', 'NCGC00167436-02', '2-Amino-1,4-dihydro-6-methyl-4-(3 nitrophenyl)-3,5-pyridinedicarboxylic acid 3-[1-(diphenylmethyl)-3-azetidinyl] 5-(1-methylethyl) ester', 'DTXCID50120', 'CAS-123524-52-7', 'C33H34N4O6', 'UNII-PV23P19YUG', 'CCRIS 8650', 'Calblock (TN)', 'AZELNIDIPINE [MI]', 'AZELNIDIPINE [JAN]', 'Azelnidipine (JP17/INN)', 'SCHEMBL49021', 'AZELNIDIPINE [MART.]', '3,5-Pyridinedicarboxylic acid, 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-(1-(diphenylmethyl)-3-azetidinyl) 5-(1-methylethyl) ester, (+-)-', 'AZELNIDIPINE [WHO-DD]', 'CHEMBL1275868', 'CHEBI:31247', 'ZKFQEACEUNWPMT-UHFFFAOYSA-N', 'BCPP000357', 'HMS3651D18', 'HMS3885M05', 'AMY22122', 'HY-B0023', 'Tox21_112440', 's3053', 'AKOS015841674', 'Tox21_112440_1', 'AC-2151', 'BCP9000370', 'CCG-270140', 'CS-0949', 'DB09230', 'KS-1248', 'PB24693', 'Azelnidipine, >=98% (HPLC), powder', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-amino-6-methyl-4-(3-nitrophenyl)-, 3-(1-(diphenylmethyl)-3-azetidinyl) 5-(1-methylethyl) ester, (+-)-', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-amino-6-methyl-4-(3-nitrophenyl)-, 3-(1-(diphenylmethyl)-3-azetidinyl)-5-(1-methylethyl) esster, (+-)-', '3-(1-(Diphenylmethyl)-3-azetidinyl) 5-isopropyl (+-)-2-amino-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '3-[1-(diphenylmethyl)azetidin-3-yl] 5-(1-methylethyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'SW219236-1', 'D01145', 'AB01565841_02', 'A805113', 'SR-01000944916', 'Q-200664', 'Q4832365', 'SR-01000944916-1', '(+/-)-2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester', '2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl)ester 5-isopropyl ester', '2-Amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-[1-(Diphenylmethyl)-3-azetidinyl] 5-Isopropyl Ester', '3-(1-(DIPHENYLMETHYL)-3-AZETIDINYL) 5-ISOPROPYL (+/-)-2-AMINO-1,4-DIHYDRO-6-METHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '3-[1-(Diphenylmethyl)-3-azetidinyl] 5-Isopropyl 2-Amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', 'O3-(1-benzhydrylazetidin-3-yl) O5-isopropyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;Azelnidipine', 'FT-0655294', 'Azelnidipine', 'Azelnidipine', '123524-52-7']	582.247835	4.149760000000002	both	mcebio	pluskal_mce_1D1_D10_id
PQZKMXPISWCLCU-UHFFFAOYSA-N	PQZKMXPISWCLCU	O=[N+]([O-])c1c(Cl)ccc(Nc2c([N+](=O)[O-])c3nonc3cc2)c1	O=[N+]([O-])c1c(Cl)ccc(Nc2c([N+](=O)[O-])c3nonc3cc2)c1	HIF-2alpha-IN-3	['HIF-2alpha-IN-3', '313964-19-1', 'HIF-2|A-IN-3', 'CHEMBL2311968', '2,1,3-Benzoxadiazol-5-aMine, N-(4-chloro-3-nitrophenyl)-4-nitro-', 'N-(4-Chloro-3-nitrophenyl)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine', 'N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine', 'SCHEMBL15740036', 'HIF-2??-IN-3', 'BDBM50426222', 'AKOS040733380', 'HY-18370', 'MS-25082', 'CS-0007948', 'F82037', 'SR-01000200521', 'SR-01000200521-1', 'HIF-2a-IN-3', '2,1,3-Benzoxadiazol-5-aMine,N-(4-chloro-3-nitrophenyl)-4-nitro-', 'HIF-2α-IN-3', 'HIF-2alpha-IN-3', 'HIF-2α-IN-3', '313964-19-1']	335.005746	1.4853399999999997	negative	mcebio	pluskal_mce_1D1_D11_id
XAXGEECGULRZGN-UHFFFAOYSA-N	XAXGEECGULRZGN	COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC	COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC	1335210-23-5	['1335210-23-5', '1-(2,2-dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylic acid', 'Dolutegravir intermediate-1', '1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid', '1-(2,2-Dimethoxyethyl)-1,4-dihydro-3-methoxy-4-oxo-2,5-pyridinedicarboxylic acid 2-methyl ester', 'C13H17NO8', 'MFCD28978322', '1-[2,2-Bis(methyloxy)ethyl]-5-(methyloxy)-6-[(methyloxy)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid', '1-(2,2-BIS(METHYLOXY)ETHYL)-5-(METHYLOXY)-6-((METHYLOXY)CARBONYL)-4-OXO-1,4-DIHYDRO-3-PYRIDINECARBOXYLIC ACID', '2,5-PYRIDINEDICARBOXYLIC ACID, 1-(2,2-DIMETHOXYETHYL)-1,4-DIHYDRO-3-METHOXY-4-OXO-, 2-METHYL ESTER', 'J4HZW9J2C5', 'SCHEMBL2415069', 'AMY4343', 'XAXGEECGULRZGN-UHFFFAOYSA-N', 'BCP15319', 'AKOS027339716', '1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxo-pyridine-3-carboxylic acid', 'AC-30660', 'DS-12376', 'SY103843', 'DB-121226', 'HY-100083', 'CS-0018060', 'F11564', 'A854814', '1-(2,2-Dimethoxyethyl)-1,4-dihydro-3-methoxy-4-oxo-2,5-pyridinedicarboxylic acid 2-methyl este', '1-(2,2-dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylicacid', '1-(2,2-DIMETHOXYETHYL)-5-METHOXY-6-(METHOXYCARBONYL)-4-OXOPYRIDINE-3-CARBOXYLIC ACID', '2-METHYL 1-(2,2-DIMETHOXYETHYL)-1,4-DIHYDRO-3-METHOXY-4-OXO-2,5-PYRIDINEDICARBOXYLATE', '1335210-23-5', 'Dolutegravir intermediate-1', '1335210-23-5']	315.095417	0.2886599999999997	positive	mcebio	pluskal_mce_1D1_D11_id
WKDNQONLGXOZRG-BOPKNSRXSA-N	WKDNQONLGXOZRG	CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)C32N=C(C)C(N)=N2)cnc1	CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)[C@]32N=C(C)C(N)=N2)cnc1	Lanabecestat	"['Lanabecestat', '1383982-64-6', 'AZD-3293', 'AZD3293', 'LY3314814', 'Lanabecestat [USAN]', 'X8SPJ492VF', 'Lanabecestat (AZD3293; LY3314814)', 'CHEMBL4217620', 'LY-3314814', 'Lanabecestat (USAN)', 'Lanabecestat(AZD3293,LY-3314814)', ""(1,4-trans,1'R)-4-methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-dispiro(cyclohexane-1,2'-indene-1',2''-imidazol)-4''-amine"", ""(1R,1'R,4R)-4-methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-- dispiro(cyclohexane-1,2'-indene-1',2''-imidazol)-4''-amine"", ""(1r,1'R,4R)-4-methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine"", ""Dispiro[cyclohexane-1,2'-[2H]indene-1'(3'H),2''-[2H]iMidazol]-4''-aMine, 4-Methoxy-5''-Methyl-6'-[5-(1-propyn-1-yl)-3-pyridinyl]-, (1alpha,1'R,4beta)-"", ""Dispiro(cyclohexane-1,2'-(2H)indene-1'(3'H),2''-(2H)imidazol)-4''-amine, 4-methoxy-5''-methyl-6'-(5-(1-propyn-1-yl)-3-pyridinyl)-, (1alpha,1'R,4beta)-"", 'LANABECESTAT [INN]', 'UNII-X8SPJ492VF', 'LANABECESTAT [WHO-DD]', 'GTPL7789', 'SCHEMBL9947926', 'SCHEMBL9947930', 'CHEMBL3261045', 'CHEMBL3349234', 'CHEMBL3989948', 'SCHEMBL10249890', 'SCHEMBL20702043', 'SCHEMBL23085139', 'BDBM41537', 'BDBM41542', 'BDBM136733', 'HMS3886B08', 'AZD 3293', 'BCP16986', 'EX-A1471', 'BDBM50012629', 'BDBM50452874', 's8193', 'US8865911, 20a Isomer 1', 'CCG-268796', 'CS-7494', 'DB14814', 'SB18857', ""(1r,4r)-4-methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine"", 'AC-33090', 'MS-27132', 'HY-100740', 'LY 3314814', 'D10946', 'US8865911, 114', 'US8865911, 122', 'Q27293694', 'AZD-3293;AZD 3293;LY-3314814;LY 3314814;LY3314814', ""(1R,1'R,4R)-4-METHOXY-5''-METHYL-6'-(5-(PROP-1-YN-1-YL)PYRIDIN-3-YL)-3'H-DISPIRO(CYCLOHEXANE-1,2'-INDEN-1',2''-IMIDAZOL)-4''-AMINE"", '1383984-21-1', ""4-methoxy-5'-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-dispiro(cyclohexane-1,2'-inden-1',2'-imidazol)-4'-amine"", ""DISPIRO(CYCLOHEXANE-1,2'-(2H)INDENE-1'(3'H),2''-(2H)IMIDAZOL)-4''-AMINE, 4-METHOXY-5''-METHYL-6'-(5-(1-PROPYN-1-YL)-3-PYRIDINYL)-, (1.ALPHA.,1'R,4.BETA.)-"", 'AZD3293; LY3314814', 'Lanabecestat', 'Lanabecestat', '1383982-64-6']"	412.226312	3.6918500000000014	positive	mcebio	pluskal_mce_1D1_D11_id
RSNPAKAFCAAMBH-UHFFFAOYSA-N	RSNPAKAFCAAMBH	Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O	Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O	Avadomide	['Avadomide', '1015474-32-4', 'cc-122', '3-(5-Amino-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione', 'CC122', 'CC 122', 'CC-122Avadomide', 'Avadomide [USAN]', 'Avadomide(CC-122)', '28DZS29F59', '3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione', '3-(5-amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-piperidine-2,6-dione', '3-(5-Amino-2-methyl-4-oxo-4H-quinazolin-3-yl)piperidine-2,6-dione', '2,6-Piperidinedione, 3-(5-amino-2-methyl-4-oxo-3(4H)-quinazolinyl)-', '2,6-Piperidinedione, 3-(5-amino-2-methyl-4-oxo-3(4H)-quinazolinyl)-;2,6-Piperidinedione, 3-(5-amino-2-methyl-4-oxo-3(4H)-quinazolinyl)-', '3-[5-Amino-2-methyl-4-oxoquinazolin-3(4H)-yl]piperidine-2,6-dione', 'AVADOMIDE [INN]', 'Avadomide (USAN/INN)', 'AVADOMIDE [WHO-DD]', 'SCHEMBL282749', 'UNII-28DZS29F59', 'US9694015, Compound A', 'CC-122;CC 122;Avadomide', 'CHEMBL3989934', 'BDBM76986', 'GTPL10522', 'RSNPAKAFCAAMBH-UHFFFAOYSA-N', 'AMY16366', 'BCP15938', 'EX-A1191', 'MFCD29919294', 's7892', 'AKOS025399378', 'CCG-267340', 'CS-5995', 'DB14857', 'SB18829', 'Compound A [WO2014039960A1]', 'AC-33084', 'AS-55858', 'BP-27973', 'SY058067', 'HY-100507', 'C71075', 'D11132', 'EN300-3363282', 'A921203', 'Z2256160048', '3-(5-amino-2-methy-4-oxo-4H-quinazolin-3-yl)-piperidine-2,6-dione', '3-(5-amino-2-methyl-4-oxoquinazolin-3 (4H)-yl)piperidine-2,6-dione', '3-(5-amino-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)piperidine-2,6-dione', 'RAC-(3R)-3-(5-AMINO-2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PIPERIDINE-2,6-DIONE', 'cc-112', 'DB-112299', 'Avadomide', 'Avadomide', '1015474-32-4']	286.10659	0.3009699999999998	positive	mcebio	pluskal_mce_1D1_D11_id
YJIYWYAMZFVECX-UHFFFAOYSA-N	YJIYWYAMZFVECX	CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O	CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O	BAPTA-AM	"['BAPTA-AM', '126150-97-8', 'BAPTA/AM', 'acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate', 'MFCD00036696', '(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]phenoxy}ethoxy)phenyl]amino)acetate', ""Glycine, N,N'-[1,2-ethanediylbis(oxy-2,1-phenylene)]bis[N-[2-[(acetyloxy)methoxy]-2-oxoethyl]-, 1,1'-bis[(acetyloxy)methyl] ester"", 'Tetrakis(acetoxymethyl) 1,2-Bis(2-aminophenoxy)ethane-N,N,N,N-tetraacetate', ""Tetrakis(acetoxymethyl) 2,2',2'',2'''-(((ethane-1,2-diylbis(oxy))bis(2,1-phenylene))bis(azanetriyl))tetraacetate"", 'Bio1_000382', 'C34H40N2O18', ""1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid tetrakis(acetoxymethyl ester)"", 'BAPTA,AM', 'BAPTA Acetoxymethyl ester', 'BAPTA/AM(BAPTA-AM)', 'BSPBio_001472', 'SCHEMBL560577', 'CHEMBL1608767', 'CHEBI:92721', 'DTXSID60274361', 'YJIYWYAMZFVECX-UHFFFAOYSA-N', 'Bio1_000871', 'Bio1_001360', 'HMS3402J14', 'HMS3653N13', 'BCP06681', 'HB0981', 's7534', 'AKOS015916296', 'BAPTA-AM, >=95% (HPLC)', 'CCG-270447', 'CS-7684', 'NCGC00163427-01', 'NCGC00163427-02', 'AS-75154', 'HY-100545', 'SW219561-1', 'T2845', 'BAPTA/AM - CAS 126150-97-8', 'J-005340', 'BRD-K40919711-001-02-4', 'Q27164448', ""1,2-Bis(2-aminophenoxy)ethane-N,N,N ',N'-tetraacetic acid tetrakis(acetoxymethyl ester)"", ""1,2-bis(2-aminophenoxy)ethane-n,n,n',n'-tetraacetic acid tetraacetoxymethyl ester"", ""1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic Acid Tetrakis(acetoxymethyl) Ester"", ""Tetrakis(acetoxymethyl) 1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetate"", '2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetic acid acetyloxymethyl ester', 'BAPTA AM', 'FT-0606289', 'A14023', '1,2-bis(2-aminophenoxy)ethane-n,n,n,n-tetraacetic acid acetoxymethyl ester', ""1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid,tetraacetoxymethyl ester"", 'BAPTA-AM', 'BAPTA-AM', '126150-97-8']"	764.227612	-0.6736399999999898	positive	mcebio	pluskal_mce_1D1_D11_id
RVNSQVIUFZVNAU-UHFFFAOYSA-N	RVNSQVIUFZVNAU	O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12	O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12	cambinol	['cambinol', '14513-15-6', 'SIRT1/2 Inhibitor IV, Cambinol', 'NSC-112546', 'NSC112546', '8S2PHY4FNC', '5-((2-hydroxynaphthalen-1-yl)methyl)-6-phenyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one', 'MFCD09057543', '5-(2-Hydroxynaphthalen-1-ylmethyl)-6-phenyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one', '5-((2-hydroxy-1-naphthyl)methyl)-2-mercapto-6-phenyl-4-pyrimidinol', '2,3-Dihydro-5-((2-hydroxy-1-naphthalenyl)methyl)-6-phenyl-2-thioxo-4(1H)-pyrimidinone', '4(1H)-Pyrimidinone, 2,3-dihydro-5-((2-hydroxy-1-naphthalenyl)methyl)-6-phenyl-2-thioxo-', '4(1H)-Pyrimidinone, 2,3-dihydro-5-[(2-hydroxy-1-naphthalenyl)methyl]-6-phenyl-2-thioxo-', 'Cambinol?', 'NSC-1125476', 'UNII-8S2PHY4FNC', 'SIRT1/2 Inhibitor IV', 'NCIStruc1_001428', 'NCIStruc2_001159', 'CHEMBL491960', 'SCHEMBL2538372', 'BDBM29040', 'DTXSID40390573', 'HMS3261K21', 'BCP28973', 'EX-A1837', 'Tox21_500380', 'CCG-37240', 'NCGC00014121', 'NCI112546', '5-[(2-hydroxy-1-naphthyl)methyl]-2-mercapto-6-phenyl-4(3H)-Pyrimidinone', 'AKOS002364304', 'AKOS040745364', 'CCG-221684', 'CS-6945', 'DB15493', 'LP00380', 'NSC 112546', 'SDCCGSBI-0055128.P002', '5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one', 'Tetrahydro-5-[(2-hydroxy-1-naphthalenyl)methyl]-6-phenyl-2-thioxo-4(1H)-Pyrimidinone', 'NCGC00014121-02', 'NCGC00097230-01', 'NCGC00186001-01', 'NCGC00186001-06', 'NCGC00261065-01', 'AC-36198', 'AS-77641', 'Cambinol, >=97% (HPLC), white powder', 'NCI60_000275', 'DB-219045', 'HY-100732', 'C3535', 'S5913', 'D89564', 'A858236', 'J-008060', 'SIRT 1/2 inhibitor IV; NSC112546; NSC-112546; NSC 112546; SIRT1 Inhibitor II; SIRT2 Inhibitor VI', 'cambinol', 'Cambinol', '14513-15-6']	360.093249	4.068710000000002	missing	mcebio	pluskal_mce_1D1_D11_id
ZAIULUYKQLVQFH-UHFFFAOYSA-N	ZAIULUYKQLVQFH	Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1	Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1	537034-15-4	"['537034-15-4', 'NKL 22', ""N-(2-AMINOPHENYL)-N'-PHENYLHEPTANEDIAMIDE"", 'N1-(2-Aminophenyl)-N7-phenylheptanediamide', 'HDAC inhibitor IV', 'Histone Deacetylase Inhibitor IV', 'PAOA', 'CHEMBL277805', 'VC-4154 (HDAC inhibitor IV)', 'NKL-22', 'HDAC inhibitor IV?', 'Probes2_000492', ""N'-(2-AMINOPHENYL)-N-PHENYLHEPTANEDIAMIDE"", 'SCHEMBL1063954', 'DTXSID60429495', 'EX-A923', 'BCP16847', 'BDBM50254774', 'MFCD16293760', 's6548', 'AKOS027439961', 'CS-5542', 'AS-77400', 'N1-2-Aminophenyl-N7-phenyl-heptanediamide', 'HY-100384', 'N11287', 'A923366', 'N-(2-Aminophenyl)-N inverted exclamation mark -phenylheptanediamide', 'FT-0662016', ""N-Phenyl-N'-(2-aminophenyl)pimelamide"", '537034-15-4', 'NKL 22', '537034-15-4']"	325.179027	2.654670000000001	both	mcebio	pluskal_mce_1D1_D11_id
MYTIJGWONQOOLC-HNNXBMFYSA-N	MYTIJGWONQOOLC	CC(c1cc(F)c(-c2ccccc2)cc1)c1noc(N=C(N)N2CCOCC2)c1	C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1	Rimacalib	"['Rimacalib', '215174-50-8', 'SMP-114', 'Rimacalib [INN]', 'CID 10157465', 'BZ76J3N815', ""N'-[3-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide"", ""N'-(3-((1S)-1-(2-fluoro-4-biphenylyl)ethyl)-1,2-oxazol-5-yl)-4-morpholinecarboximidamide"", 'N-(3-((1S)-1-(2-Fluorobiphenyl-4-yl)ethyl)-1,2-oxazol-5-yl)morpholine-4-carboximidamide', ""4-Morpholinecarboximidamide, N-(3-((1S)-1-(2-fluoro(1,1'-biphenyl)-4-yl)ethyl)-5-isoxazolyl)-"", 'SMP 114', 'sm-114', 'UNII-BZ76J3N815', 'SCHEMBL4179253', 'CHEMBL2107772', 'AKOS032954036', 'DB12571', 'MS-26628', 'HY-100779', 'CS-0020416', 'Rimacalib', 'Rimacalib', '215174-50-8']"	394.180504	3.0408500000000016	both	mcebio	pluskal_mce_1D1_D11_id
KATNUHQNJGNLPW-UHFFFAOYSA-N	KATNUHQNJGNLPW	Cc1cc(Nc2nc(-c3ccncc3)cs2)ccc1	Cc1cc(Nc2nc(-c3ccncc3)cs2)ccc1	STF-62247	['STF-62247', '315702-99-9', 'Autophagy Inducer, STF-62247', '4-(pyridin-4-yl)-N-(m-tolyl)thiazol-2-amine', 'N-(3-methylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine', '4-(pyridin-4-yl)-N-m-tolylthiazol-2-amine', 'STF 62247', 'N-(3-methylphenyl)-4-(pyridin-4-yl)-1,3-thiazol-2-amine', 'SMR000279642', 'SR-01000477178', 'STF62247', 'Oprea1_055220', 'Oprea1_578909', 'MLS000765936', 'MLS006011714', 'SCHEMBL996232', 'CHEMBL565269', 'DTXSID90351598', 'CHEBI:125656', 'KATNUHQNJGNLPW-UHFFFAOYSA-N', 'HMS2667I13', 'HMS3648C10', 'HMS3654K09', 'EX-A2421', 'CCG-19235', 's1041', 'AKOS002382987', 'CS-5950', 'SB52241', 'NCGC00344081-02', 'NCGC00344081-04', 'AC-32639', 'AS-59343', 'HY-100746', 'FT-0719423', 'SW220203-1', 'STF-62247, >=98% (HPLC), solid', 'J-018470', 'N-(3-methylphenyl)-4-pyridin-4-yl-2-thiazolamine', 'SR-01000477178-1', 'SR-01000477178-3', 'Q27216266', 'N-(3-Methylphenyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine', 'N-(3-Methylphenyl)-4-(4-pyridinyl)-2-thiazolamine', 'MFCD01121974', 'EC-000.2320', 'J3.666.560B', 'STF-62247', 'STF-62247', '315702-99-9']	267.083018	3.061170000000001	positive	mcebio	pluskal_mce_1D1_D11_id
XDZAHHULFQIBFE-UHFFFAOYSA-N	XDZAHHULFQIBFE	COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1	COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1	Remetinostat	['Remetinostat', '946150-57-8', 'Remetinostat [USAN]', 'SHP-141', 'Methylparaben suberohydroxamic acid phenyl ester', 'UNII-37NT056AT4', '37NT056AT4', 'METHYL 4-((8-(HYDROXYAMINO)-8-OXOOCTANOYL)OXY)BENZOATE', 'NSC-748492', 'Benzoic acid, 4-((8-(hydroxyamino)-1,8-dioxooctyl)oxy)-, methyl ester', 'NSC 748492', 'Methyl 4-{[8-(hydroxyamino)-8-oxooctanoyl]oxy}benzoate', 'Remetinostat (USAN/INN)', 'REMETINOSTAT [INN]', 'REMETINOSTAT [WHO-DD]', 'methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate', 'CHEMBL3707219', 'SCHEMBL12682510', 'DTXSID20647779', 'BCP30561', 'EX-A3219', 'WMB15057', 'NSC748492', 'AKOS037649302', 'DB14869', 'BS-17956', 'DB-088836', 'HY-100365', 'CS-0018698', 'D10977', 'SHP-141; SHP 141; SHP141; SHAPE', 'Q27256692', 'Benzoic acid,8-dioxooctyl]oxy]-, methyl ester (MP-shape)', 'SHP-141SHP-141', 'Remetinostat', 'Remetinostat', '946150-57-8']	323.136887	1.7074799999999997	positive	mcebio	pluskal_mce_1D1_D11_id
BOZRFEQDOFSZBV-DHIUTWEWSA-N	BOZRFEQDOFSZBV	O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)C3CCCC3C(=O)O)cc2)cc1	O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1	959122-11-3	"['959122-11-3', 'A 922500', 'A922500', 'A-922500', ""Cyclopentanecarboxylic acid, 2-((4'-(((phenylamino)carbonyl)amino)(1,1'-biphenyl)-4-yl)carbonyl)-, (1R,2R)-"", '44698M475X', ""(1R,2R)-2-(4'-(3-phenylureido)-[1,1'-biphenyl]-4-carbonyl)cyclopentane-1-carboxylic acid"", ""(1R,2R)-2-(4'-(3-Phenylureido)-[1,1'-biphenyl]-4-carbonyl)cyclopentanecarboxylic acid"", '(1R,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid', 'DGAT-1 Inhibitor 4a', 'BOZRFEQDOFSZBV-DHIUTWEWSA-N', 'UNII-44698M475X', 'DGAT-1Inhibitor 4a', 'MLS006011108', 'CHEMBL430405', 'SCHEMBL2742723', 'BDBM20716', 'DTXSID80242027', 'CHEBI:191423', 'EX-A3976', 's2674', 'AKOS022179837', 'BCP9000206', 'CCG-268982', 'CS-0308', 'AC-36900', 'AS-76626', 'CID 24768261', 'HY-10038', 'SMR004702890', 'E98865', 'J-500277', 'A 922500?', 'Q27258710', ""(1R,2R)-2-({4'-[(anilinocarbonyl)amino]-1,1'-biphenyl-4-yl}carbonyl)cyclopentanecarboxylic acid"", '(1R,2R)-2-[(4-{4-[(phenylcarbamoyl)amino]phenyl}phenyl)carbonyl]cyclopentane-1-carboxylic acid', ""(1R,2R)-2-{4'-[(PHENYLCARBAMOYL)AMINO]-[1,1'-BIPHENYL]-4-CARBONYL}CYCLOPENTANE-1-CARBOXYLIC ACID"", ""(1R,2R)-2-[[4'-[[Phenylamino)carbonyl]amino] [1,1'-biphenyl]-4-yl]carbonyl]cyclopentanecarboxylic acid"", ""(1R)-2alpha-[4'-(3-Phenylureido)-4-biphenylylcarbonyl]cyclopentane-1beta-carboxylic acid"", '959122-11-3', 'A 922500', '959122-11-3']"	428.173607	4.485250000000003	both	mcebio	pluskal_mce_1D1_D12_id
PDKDOPJQPKXNCT-UHFFFAOYSA-N	PDKDOPJQPKXNCT	Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)onc4C)c(Cl)c3C2=O)c(=O)[nH]1	Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)onc4C)c(Cl)c3C2=O)c(=O)[nH]1	PF-06726304	['PF-06726304', '1616287-82-1', '5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one', 'CHEMBL3911017', '5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one', 'SCHEMBL15813960', 'PDKDOPJQPKXNCT-UHFFFAOYSA-N', 'EX-A6650', 'BDBM50193709', 's8494', 'AKOS040734425', 'AT16259', 'CCG-269189', 'CS-8072', 'AC-33606', 'MS-28042', 'HY-103682', '5,8-Dichloro-2-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-7-(3,5-dimethylisoxazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one', '5,8-dichloro-2-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-7-(3,5-dimethyl-4-isoxazolyl)-3,4-dihydro-1(2h)-isoquinolinone', 'CJG', 'J3.548.889H', 'A16937', '1,2,3,4-Tetrahydro-2-(1,2-dihydro-2-oxo-4,6-dimethylpyridine-3-ylmethyl)-5,8-dichloro-7-(3,5-dimethylisoxazole-4-yl)isoquinoline-1-one', 'PF-06726304', 'PF-06726304', '1616287-82-1']	445.095997	4.9057800000000045	positive	mcebio	pluskal_mce_1D1_D12_id
BFTKDWYIRJGJCA-CYBMUJFWSA-N	BFTKDWYIRJGJCA	CC1CC(=O)Nc2cccc(-c3cc4c(cc3)n(C)nc4-c3cn(C)nc3)c2N1	C[C@@H]1CC(=O)Nc2cccc(-c3cc4c(cc3)n(C)nc4-c3cn(C)nc3)c2N1	CPI-637	['CPI-637', '1884712-47-3', '(R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-4,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one', 'CHEMBL3814752', '(R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one', '(4r)-4-Methyl-6-[1-Methyl-3-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Indazol-5-Yl]-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One', 'CPI637', 'SCHEMBL17673230', 'CPI 637', 'EX-A2386', 'BDBM50178219', 's8190', 'AKOS032945045', 'CCG-268482', 'CS-5946', 'AC-33696', 'BS-16173', 'HY-100482', 'C73607', 'A901265', 'Q27456285', '(4R)-4-METHYL-6-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDAZOL-5-YL]-1,3,4,5-TETRAHYDRO-1,5-BENZODIAZEPIN-2-ONE', 'CPI-637', 'CPI-637', '1884712-47-3']	386.185509	1.83372	positive	mcebio	pluskal_mce_1D1_D12_id
GLDDJXYFHWRGPI-UHFFFAOYSA-N	GLDDJXYFHWRGPI	O=C1CC(c2ccc(N3CCOCC3)cc2)(c2cscc2)NC(=O)C1Sc1ccccc1Cl	O=C1CC(c2ccc(N3CCOCC3)cc2)(c2cscc2)NC(=O)C1Sc1ccccc1Cl	GNE-140 (racemate)	['GNE-140 (racemate)', '1802977-61-2', 'GNE-140 racemate', 'CHEMBL3335792', '3-(2-chlorophenyl)sulfanyl-6-(4-morpholin-4-ylphenyl)-6-thiophen-3-ylpiperidine-2,4-dione', '3-[(2-chlorophenyl)sulfanyl]-6-[4-(morpholin-4-yl)phenyl]-6-(thiophen-3-yl)piperidine-2,4-dione', 'SCHEMBL17100418', 'EX-A4967', 'BDBM50103567', 'NSC799908', 'AKOS032945061', 'CS-5958', 'NSC-799908', 'SB18723', '3-((2-chlorophenyl)thio)-6-(4-morpholinophenyl)-6-(thiophen-3-yl)piperidine-2,4-dione', 'AS-57056', 'BG166816', 'HY-100742', 'W19664', 'GNE-140 (racemate)', 'GNE-140 (racemate)', '1802977-61-2']	498.083862	4.133560000000003	both	mcebio	pluskal_mce_1D1_D12_id
RSMYFSPOTCDHHJ-GOSISDBHSA-N	RSMYFSPOTCDHHJ	COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)C5C)cc4)CC3)nn12	COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12	AZD5153	['AZD5153', 'AZD-5153', '1869912-39-9', 'AZD 5153', 'C7C7U6YEAO', '(R)-4-(2-(4-(1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl)phenoxy)ethyl)-1,3-dimethylpiperazin-2-one', 'CHEMBL4078100', 'AZD 5153 [WHO-DD]', '1869912-39-9 (free base)', '(3~{r})-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-B]pyridazin-6-Yl)piperidin-4-Yl]phenoxy]ethyl]-1,3-Dimethyl-Piperazin-2-One', '2-Piperazinone, 4-(2-(4-(1-(3-methoxy-1,2,4-triazolo(4,3-b)pyridazin-6-yl)-4-piperidinyl)phenoxy)ethyl)-1,3-dimethyl-, (3R)-', 'UNII-C7C7U6YEAO', 'SCHEMBL17477306', 'AMY16812', 'BCP20057', 'EX-A1317', 'AZD5153, 6-hydroxy-2-naphthoate', 'BDBM50260093', 'MFCD30530420', 'NSC797938', 'AKOS030627661', 'AZD-5153, 6-hydroxy-2-naphthoate', 'NSC-797938', 'AC-31599', 'AS-35242', 'HY-100653', 'CS-0019891', 'Q27467599', '(3r)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one', '(3R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one', 'XNH', 'J3.544.368A', '1869912-40-2', 'AZD5153 (6-Hydroxy-2-naphthoic acid)', 'AZD5153 6-Hydroxy-2-naphthoic acid', 'AZD-5153 HNT salt', 'AZD-5153 6-hydroxy-2-naphthoic acid', '78VBM99SEV', '(R)-4-(2-(4-(1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl)phenoxy)ethyl)-1,3-dimethylpiperazin-2-one 6-hydroxy-2-naphthoate', '1869912-40-2 (HNT salt)', 'AZD5153 HNT salt', 'UNII-78VBM99SEV', 'SCHEMBL17477281', 'BCP20066', 'EX-A2548', 's8344', 'AKOS037648823', 'CCG-270353', 'CS-6442', 'HY-100653A', 'AC-36126', 'BS-15731', 'C73588', 'AZD5153 6-Hydroxy-2-naphthoic acid; AZD-5153 HNT salt', '6-hydroxynaphthalene-2-carboxylic acid;(3R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one', 'AZD-5153 HNT salt;AZD 5153 6-Hydroxy-2-naphthoic acid; AZD-5153 6-Hydroxy-2-naphthoic acid;AZD-5153; AZD5153; AZD 5153', 'AZD5153', 'AZD5153 (6-Hydroxy-2-naphthoic acid)', '1869912-40-2']	479.264488	0.4838500000000028	positive	mcebio	pluskal_mce_1D1_D12_id
JHDZMASHNBKTPS-UHFFFAOYSA-N	JHDZMASHNBKTPS	Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1	Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1	934828-12-3	['934828-12-3', 'CXD101', 'Zabadinostat', 'CXD101 free base', 'Hdac inhibitor CXD101', 'CXD-101', 'AZD-9468', '5TNV87ICD2', 'N-(2-Aminophenyl)-4-(1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)piperidin-4-yl)benzamide', 'Benzamide, N-(2-aminophenyl)-4-(1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)-4-piperidinyl)-', 'N-(2-Amino-phenyl)-4-[1-(1,3-dimethyl-1H-pyrazol-4-ylmethyl)-piperidin-4-yl]-benzamide', 'N-(2-Aminophenyl)-4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}benzamide', 'N-(2-aminophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide', 'N-(2-aminophenyl)-4-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}benzamide', 'zabadinostat [INN]', 'UNII-5TNV87ICD2', 'SCHEMBL4785187', 'CHEMBL4297489', 'C24H29N5O', 'JHDZMASHNBKTPS-UHFFFAOYSA-N', 'BCP24800', 'EX-A1143', 'CXD101(AZD-9468)', 'CXD101; AZD-9468', 'MFCD30489755', 'AKOS032944942', 'CXD101(AZD-9468)?', 'CS-5964', 'AC-35628', 'BS-18005', 'DB-143620', 'HY-100748', 'N16807', 'CXD-101; CXD 101; AZD9468; AZD-9468; AZD 9468; HDAC-IN-4', 'N-(2-AMINOPHENYL)-4-(1-[(1,3-DIMETHYL-1H-PYRAZOL-4-YL)METHYL]PIPERIDIN)BENZAMIDE', 'N-(2-aminophenyl)-4-[1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl]benzamide', 'HDAC-IN-4', '1397710-94-9', '934828-12-3', 'CXD101', '934828-12-3']	403.237211	2.9625600000000007	positive	mcebio	pluskal_mce_1D1_D12_id
CPRAGQJXBLMUEL-UHFFFAOYSA-N	CPRAGQJXBLMUEL	Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2)c1	Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2)c1	TGX-221	['TGX-221', '663619-89-4', 'TGX221', 'Tgx 221', '7-methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one', '7-methyl-2-(4-morpholinyl)-9-[1-(phenylamino)ethyl]-4H-Pyrido[1,2-a]pyrimidin-4-one', 'CHEMBL1972466', '7-Methyl-2-(morpholin-4-yl)-9-[1-(phenylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one', '6L28AW98TH', '9-(1-Anilinoethyl)-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 7-methyl-2-(4-morpholinyl)-9-(1-(phenylamino)ethyl)-', '7-Methyl-2-(morpholin-4-yl)-9-(1-(phenylamino)ethyl)pyrido(1,2-a)pyrimidin-4-one', 'UNII-6L28AW98TH', 'C21H24N4O2', 'Kinome_3610', 'MLS006010987', 'SCHEMBL902952', 'GTPL8244', 'CHEBI:91428', 'TGX221?', 'BCPP000046', 'DTXSID101025688', 'HMS3229L09', 'HMS3244E15', 'HMS3244E16', 'HMS3244F15', 'HMS3295M19', 'HMS3654K14', 'HMS3744G09', 'BCP01971', 'EX-A1105', 'BDBM50447094', 'MFCD11113209', 's1169', 'AKOS022177036', 'CCG-101299', 'CS-0110', 'SB19244', 'NCGC00346495-01', 'NCGC00346495-12', 'PI 3-K beta Inhibitor VI, TGX-221', 'AC-33159', 'AS-16240', 'HY-10114', 'SMR004702789', 'SW218249-2', 'A19415', 'J-519312', 'BRD-A41692738-001-01-9', 'Q27088979', 'PI 3-Kbeta Inhibitor VI, TGX-221 - CAS 663619-89-4', '7-methyl-2-morpholin-4-yl-9-(1-phenylaminoethyl)-pyrido[1,2-a]-pyrimidin-4-one', '7-methyl-2-morpholin-4-yl-9-[1-(phenylamino)ethyl]pyrido[2,1-b]pyrimidin-4-one', 'FT-0767048', 'TGX-221', 'TGX-221', '663619-89-4']	364.189926	2.8276600000000016	positive	mcebio	pluskal_mce_1D1_D12_id
ZBGXUVOIWDMMJE-QHNZEKIYSA-N	ZBGXUVOIWDMMJE	CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ncc(-c2cc(F)ccc2)cc1	CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1	Vorapaxar	"['Vorapaxar', '618385-01-6', 'Sch 530348', 'SCH-530348', 'SCH530348', 'Vorapaxar free base', 'UNII-ZCE93644N2', 'CHEBI:82702', 'ZCE93644N2', 'MK-5348', 'CHEMBL493982', 'DTXSID201009336', '618385-01-6 (free base)', '[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-carbamic acid ethyl ester', 'ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl)carbamate', 'VORAPAXAR (MART.)', 'VORAPAXAR [MART.]', 'ethyl n-[(3r,3as,4s,4ar,7r,8ar,9ar)-4-[(e)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3h-benzo[f]isobenzofuran-7-yl]carbamate', 'Carbamic acid, ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(5-(3-fluorophenyl)-2- pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, ethyl ester', 'CARBAMIC ACID,((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)-2-PYRIDINYL)ETHENYL)DODECAHYDRO-1-METHYL-3-OXONAPHTHO(2,3-C)FURAN-6-YL)-,ETHYL ESTER', 'ETHYL ((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)PYRIDINE-2-YL)ETHEN-1-YL)-1-METHYL-3-OXODODECAHYDRONAPHTHO(2,3-C)FURAN-6-YL)CARBAMATE', 'Ethyl [(1r,3ar,4ar,6r,8ar,9s,9as)-9-{(E)-2-[5-(3-Fluorophenyl)pyridin-2-Yl]ethenyl}-1-Methyl-3-Oxododecahydronaphtho[2,3-C]furan-6-Yl]carbamate', 'Ethyl N-((1R,3aR,4aR,6R,8aR,9S)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)-1-methyl-3-oxo-decahydro-1H-naphtho(2,3-c)furan-6-yl)carbamate', 'Vorapaxar [USAN]', 'Vorapaxar [USAN:INN]', 'vorapaxarum', 'Vorapaxar [INN]', 'an-6-yl]carbamate', 'Carbamic acid, [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2- pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester', 'Carbamic acid, N-((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)-2-pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, ethyl ester', 'Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester', 'ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)-1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate', 'Ethyl N-((3R,3aS,4S,4aR,7R,8aR,9aR)-4-((E)-2-(5-(3-fluorophenyl)-2-pyridyl)vinyl)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo(f)isobenzofuran-7-yl)carbamate', 'ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate', 'VORAPAXAR [MI]', 'Vorapaxar (USAN/INN)', 'VORAPAXAR [VANDF]', 'VORAPAXAR [WHO-DD]', 'MLS006010324', 'SCHEMBL471187', 'GTPL4047', 'SCHEMBL3399110', 'Vorapaxar (SCH 530348)', 'B01AC26', 'DTXCID801436165', 'EX-A1343', 'BDBM50261110', 'MFCD16038876', 's8067', 'AKOS027326789', 'CCG-269633', 'CS-5527', 'DB09030', 'MK 5348', 'AS-56098', 'HY-10119', 'SMR004701388', 'NS00069583', 'D09765', 'A868624', 'EN300-21682214', 'A1-03410', 'Q7941753', 'Z2568728886', ""((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-Fluorophenyl)-2-pyridinyl)vinyl)-1-methyl-3-oxododecahydronaphto(2,3-c)furan-6-yl)carbamate d'ethyle"", '[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur', 'Ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)- 1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate', 'ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxododecahydronaphtho[2,3-C]furan-6-ylcarbamate', 'Ethyl [(3aR,4aR,8aR,9aS)-9(S)-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1(R)-methyl-3-oxonaphtho[2,3-c]furan-6(R)-yl]carbamate', 'ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-yl]carbamate', 'ethyl N-[(3R,3aS,4S,4aR,7R,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[6,7-c]furan-7-yl]carbamate', '(3R,3aalpha,4abeta,8aalpha,9aalpha)-3alpha-Methyl-4beta-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]ethenyl]-7beta-(ethoxycarbonylamino)dodecahydronaphtho[2,3-c]furan-1-one', 'Vorapaxar', 'Vorapaxar', '618385-01-6']"	492.242436	5.194770000000005	both	mcebio	pluskal_mce_1D1_D12_id
JTPUMZTWMWIVPA-UHFFFAOYSA-O	JTPUMZTWMWIVPA	CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C	CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C	isopropamide	"['isopropamide', '7492-32-2', 'Chloroisopropamide', '(3-Carbamoyl-3,3-diphenylpropyl)diisopropylmethylammonium', 'Isopropamide ion', 'Isopropamide cation', 'CHEBI:6043', 'DTXSID9023174', '8B9I31H724', 'NCGC00016308-01', '(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium', '2,2-Diphenyl-4-diisopropylaminobutyramide methiodide', '4-(Diisopropylamino)-2,2-diphenylbutyramide methiodide', 'DTXCID203174', '4-amino-N,N-diisopropyl-N-methyl-4-oxo-3,3-diphenylbutan-1-aminium', 'Ammonium, (3-carbamoyl-3,3-diphenylpropyl)diisopropylmethyl- (8CI)', 'CAS-7492-32-2', 'NSC-15548', 'UNII-8B9I31H724', 'isopropamide-iodide', 'component of Combid', 'EINECS 231-316-9', 'BRN 3913368', 'Spectrum_000203', 'Prestwick0_000770', 'Prestwick1_000770', 'Prestwick2_000770', 'Prestwick3_000770', 'Spectrum2_001051', 'Spectrum3_000473', 'Spectrum4_000023', 'Spectrum5_000878', 'cid_6284', 'ISOPROPAMIDE [VANDF]', 'BSPBio_000820', 'BSPBio_002206', 'KBioGR_000425', 'KBioSS_000683', 'DivK1c_000240', 'ISOPROPAMIDE [WHO-DD]', 'SCHEMBL100256', 'SPBio_001002', 'SPBio_002759', 'BPBio1_000902', 'CHEMBL1201232', 'BDBM82074', 'KBio1_000240', 'KBio2_000683', 'KBio2_003251', 'KBio2_005819', 'KBio3_001426', 'NINDS_000240', 'NSC_6284', 'NSC15521', 'NSC15548', 'Tox21_110362', 'AKOS040752123', 'Tox21_110362_1', 'DB01625', 'Benzenepropanaminium, gamma-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-gamma-phenyl-', 'CAS-71-81-8', 'IDI1_000240', 'NCGC00016308-02', 'NCGC00016308-03', 'NCGC00016308-06', 'CAS_7492-32-2', 'SBI-0051420.P003', 'AB00053803', 'NS00008406', 'C07055', 'AB00053803_12', 'Ammonium,3-diphenylpropyl)diisopropylmethyl-, iodide', 'Q3803303', '(3-Carbamoyl-3,3-diphenylpropyl)diisopropylmethyl ammonium iodide', 'Benzenepropanaminium,N-bis(1-methylethyl)-.gamma.-phenyl-, chloride', 'Benzenepropanaminium,N-bis(1-methylethyl)-.gamma.-phenyl-, iodide', '(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium chloride', '4-amino-N-methyl-N,N-bis(1-methylethyl)-4-oxo-3,3-diphenylbutan-1-aminium', 'Isoproponum iodide', '24353-18-2', 'Priamide Eupharma', 'SKF 4740', '5579 MD', 'R 79', '5579 M.D.', '71-81-8', 'Isopropamide (iodide)', 'Isopropamide Iodide', 'Darbid', 'Piaccamide', 'Priazimide', 'Dipramid', 'Dipramide', 'Priamide', 'Sanulcin', 'Tyrimide', 'Isamid', 'Marygin-M', 'ISOPROPAMIDEIODIDE', '(3-Carbamoyl-3,3-diphenylpropyl)diisopropylmethylammonium iodide', 'E0KNA372SZ', 'MLS000069749', '5579 MD; Darbid; Dipramid', '(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium;iodide', 'SKF-4740', 'NSC-15521', 'SMR000058752', 'Isopropamide ioduro', 'Isopropamide ioduro [DCIT]', 'Isopropamidi iodidum', ""Iodure d'isopropamide"", 'Ioduro de isopropamida', 'Isopropamidi iodidum [INN-Latin]', 'SR-01000759196', ""Iodure d'isopropamide [INN-French]"", 'EINECS 200-766-8', 'NSC 15521', 'Ioduro de isopropamida [INN-Spanish]', 'UNII-E0KNA372SZ', 'Darbid (TN)', 'MFCD00063513', 'Benzenepropanaminium, gamma-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-gamma-phenyl-, iodide', 'Isopropamide iodide [USP:INN:BAN:JAN]', 'Opera_ID_466', 'Isopropamide (as iodide)', 'AMMONIUM, (3-CARBAMOYL-3,3-DIPHENYLPROPYL)DIISOPROPYLMETHYL-, IODIDE', 'MLS001148464', 'MLS002222289', 'SCHEMBL100255', 'SPECTRUM1500356', 'CHEBI:6044', 'CHEMBL1200347', 'ISOPROPAMIDE IODIDE [MI]', 'HMS500L22', 'DTXSID30221221', 'ISOPROPAMIDE IODIDE [INN]', 'ISOPROPAMIDE IODIDE [JAN]', 'HMS1570I22', 'HMS1920H11', 'HMS2091N21', 'HMS2097I22', 'HMS2235K22', 'HMS3372J16', 'HMS3714I22', 'Pharmakon1600-01500356', 'ISOPROPAMIDE IODIDE [VANDF]', 'HY-B1667', 'ISOPROPAMIDE IODIDE [MART.]', 'Isopropamide iodide (JAN/USP/INN)', 'CCG-40128', 'ISOPROPAMIDE IODIDE [USP-RS]', 'ISOPROPAMIDE IODIDE [WHO-DD]', 'NSC757066', '(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium,iodide', 'AKOS024374947', 'NSC-757066', 'ISOPROPAMIDE IODIDE [GREEN BOOK]', 'ISOPROPAMIDE IODIDE [ORANGE BOOK]', 'NCGC00094702-01', 'NCGC00094702-02', 'Benzenepropanaminium, .gamma.-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-.gamma.-phenyl-, iodide', 'Benzenepropanaminium, gamma-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-gamma -phenyl-, iodide', 'ISOPROPAMIDE (AS IODIDE) [VANDF]', 'MS-28934', 'R-79', 'ISOPROPAMIDE IODIDE [USP MONOGRAPH]', 'CS-0013628', 'I1048', 'VESALIUM COMPONENT ISOPROPAMIDE IODIDE', 'D01005', 'T72872', 'ISOPROPAMIDE IODIDE COMPONENT OF VESALIUM', 'SR-01000759196-2', 'SR-01000759196-4', 'Q27276712', 'Ammonium iodide, (3-carbamoyl-3,3-diphenylpropyl)diisopropylmethyl-', '4-Amino-N,N-diisopropyl-N-methyl-4-oxo-3,3-diphenyl-1-butanaminium Iodide', 'BENZENEPROPANAMINIUM, .GAMMA.-(AMINOCARBONYL)-N-METHYL-N,N-BIS(1-METHYLETHYL)-.GAMMA.-PHENYL-, IODIDE (1:1)', 'isopropamide', 'Isopropamide (iodide)', '71-81-8']"	353.25874	4.002080000000003	positive	mcebio	pluskal_mce_1D1_D12_id
GXXLUDOKHXEFBQ-YJFSRANCSA-N	GXXLUDOKHXEFBQ	CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12	Tebipenem	['Tebipenem', '161715-21-5', 'LJC-11036', 'Q2TWQ1I31U', 'LJC 11036', '(1R,5S,6S)-6-(1(R)-Hydroxyethyl)-1-methyl-2-(1-(2-thiazolin-2-yl)azetidin-3-ylsulfanyl)-1-carba-2-penem-3-carboxylic acid', '(4R,5S,6S)-3-((1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, (4R,5S,6S)-', '(4R,5S,6S)-3-{[1-(4,5-DIHYDRO-1,3-THIAZOL-2-YL)AZETIDIN-3-YL]SULFANYL}-6-[(1R)-1-HYDROXYETHYL]-4-METHYL-7-OXO-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CARBOXYLIC ACID', 'UNII-Q2TWQ1I31U', 'TEBIPENEM [MI]', 'TEBIPENEM [WHO-DD]', 'CHEMBL576981', 'SCHEMBL14769588', 'DTXSID40167227', 'HY-A0076', 'AKOS030526611', 'CS-3444', '(4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-, [4R-[4a,5b,6b(R*)]]-', 'AC-35391', 'AS-75271', 'C21522', 'A899347', 'Q27286930', 'LJC11036;LJC 11036;LJC-11036', 'Tebipenem', 'Tebipenem', '161715-21-5']	383.097348	0.6602999999999999	positive	mcebio	pluskal_mce_1D1_D12_id
QQHMKNYGKVVGCZ-UHFFFAOYSA-N	QQHMKNYGKVVGCZ	N=C1CCCN1Cc1c(Cl)c(O)nc(O)n1	N=C1CCCN1Cc1c(Cl)c(O)nc(O)n1	183204-72-0	['183204-72-0', 'Tipiracil (hydrochloride)', 'Tipiracil hydrochloride', 'Tipiracil HCl', 'Tipiracil hydrochloride [USAN]', 'TAS-1-462', '4H59KLQ0A4', '5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione hydrochloride', 'CHEMBL65375', 'MA-1 hydrochloride', 'TPI', 'UNII-4H59KLQ0A4', 'tipiracil.HCl', '5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione hydrochloride', 'tipiracil monohydrochloride', '5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione;hydrochloride', 'SCHEMBL1682924', 'CHEBI:90877', 'EX-A882', 'DTXSID001027748', 'AMY25415', 'BCP06245', 'EX-A1393', 'HY-A0063', 'Tipiracil hydrochloride (JAN/USAN)', 'TIPIRACIL HYDROCHLORIDE [MI]', 'MFCD01571384', 's3731', 'TIPIRACIL HYDROCHLORIDE [JAN]', 'AKOS027427002', 'CCG-267234', 'CS-1637', 'TIPIRACIL HYDROCHLORIDE [WHO-DD]', '2,4(1H,3H)-Pyrimidinedione,5-chloro-6-[(2-imino-1-pyrrolidinyl)methyl]-, hydrochloride (1:1)', 'AC-30634', 'AS-56082', 'Tipiracil hydrochloride, >=98% (HPLC)', 'DB-065426', 'FT-0700247', 'TIPIRACIL HYDROCHLORIDE [ORANGE BOOK]', 'A13098', 'D10467', 'LONSURF COMPONENT TIPIRACIL HYDROCHLORIDE', 'A847265', 'S-95005 COMPONENT TIPIRACIL HYDROCHLORIDE', 'TAS-102 COMPONENT TIPIRACIL HYDROCHLORIDE', 'TIPIRACIL HYDROCHLORIDE COMPONENT OF LONSURF', 'J-690251', 'Q27162848', '5-chloro-6-(1-(2-iminopyrrolidinyl)methyl)uracil hydrochloride', '5-chloro-6-(1-(2-iminopyrrolidinyl)-methyl)uracil hydrochloride', '2,4(1H,3H)-PyriMidinedione,5-chloro-6-[(2-iMino-1-pyrrolidinyl)Methyl] hydrochloride', '5-chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1h,3h)-dione hcl', '5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dionehydrochloride', '5-Chloro-6-(2-iminopyrrolidin-1-yl)methyl-2,4(1H,3H)-pyrimidinedione Hydrochloride', '5-Chloro-6-(2-iminopyrrolidin-1-yl)methyl-2,4-(1H,3H)-pyrimidinedione Hydrochloride', '1-[(5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]pyrrolidin-2-iminium chloride', '2,4(1H,3H)-PYRIMIDINEDIONE, 5-CHLORO-6-((2-IMINO-1-PYRROLIDINYL)METHYL)-, HYDROCHLORIDE (1:1)', '5-chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione hydrochloride;Tipiracil HCl', '5-CHLORO-6-(2-IMINO-PYRROLIDIN-1-YL)METHYL-2,4(1H,3H)-PYRIMIDINEDIONE HYDROCHLORIDE', '183204-72-0', 'Tipiracil (hydrochloride)', '183204-72-0']	242.057053	0.1347399999999999	positive	mcebio	pluskal_mce_1D1_D13_id
FMJSMJQBSVNSBF-UHFFFAOYSA-N	FMJSMJQBSVNSBF	CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1	CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1	Octocrylene	['Octocrylene', '6197-30-4', '2-Ethylhexyl 2-cyano-3,3-diphenylacrylate', 'Octocrilene', '2-ETHYLHEXYL-2-CYANO-3,3-DIPHENYLACRYLATE', '2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester', '2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate', '5A68WGF6WM', 'Octocrilene [INN]', '2-Cyano-3,3-diphenylacrylic Acid 2-Ethylhexyl Ester', 'NSC-760433', 'MLS002454364', 'DTXSID9025299', 'Octocrilene (INN)', 'Parsol 340', 'UV-3039', 'NCGC00091585-03', 'NCGC00091585-05', 'ANTHELIOS SX COMPONENT OCTOCRYLENE', 'SMR001371988', 'CAPITAL SOLEIL COMPONENT OCTOCRYLENE', 'OCTOCRYLENE COMPONENT OF ANTHELIOS SX', 'OCTOCRYLENE COMPONENT OF CAPITAL SOLEIL', 'OCTOCRILENE (MART.)', 'OCTOCRILENE [MART.]', '2-Ethylhexyl 2-cyano-3,3-diphenylacrylate, 97%', 'OCTOCRYLENE (USP-RS)', 'OCTOCRYLENE [USP-RS]', 'DTXCID205299', 'Octocrylene [USAN]', 'Octocrileno', 'Octocrilenum', 'OCTOCRYLENE (USP IMPURITY)', 'OCTOCRYLENE [USP IMPURITY]', 'OCTOCRYLENE (USP MONOGRAPH)', 'OCTOCRYLENE [USP MONOGRAPH]', 'Octocrilenum [INN-Latin]', 'Octocrileno [INN-Spanish]', 'UV Absorber-3', 'CAS-6197-30-4', 'CCRIS 4814', 'EINECS 228-250-8', 'Octocrylene [USAN:USP]', 'UNII-5A68WGF6WM', 'Octocrilen', '2-Ethylhexyl 2-cyano-3,3-diphenyl-2-acrylate', '2-Ethylhexyl 2-cyano-3,3-diphenyl-2-propenoate', '2-Cyano-3,3-diphenyl-2-propenoic acid 2-ethylhexyl ester; 2-Ethylhexyl 2-cyano-3,3-diphenyl-prop-2-enoate; Octocrylene; 2-Ethylhexyl 2-cyano-3,3-diphenylacrylate|Parsol 340', 'Octocrylene (USP)', 'Neo heliopan 303', 'Uvinul N539', '2-ETHYLHEXYL 2-CYANO-3,3-DIPHENYL-PROP-2-ENOATE', 'Uvinul N-539', 'OCTOCRYLENE [MI]', 'OCTOCRYLENE [INCI]', 'EC 228-250-8', 'SCHEMBL16483', 'OCTOCRILENE [WHO-DD]', '80135-31-5', 'cid_22571', 'Octocrylene, analytical standard', 'CHEMBL1201147', 'BDBM74416', 'OCTOCRYLENE [ORANGE BOOK]', 'CHEBI:135526', 'HMS3039D04', 'AMY40810', 'BCP15293', 'HY-A0087', 'Octyl 2-Cyano-3,3-diphenylacrylate', 'Tox21_111153', 'Tox21_200236', '2-CYANO-3,3-DIPHENYL-2-PROPENOIC ACID, 2-ETHYLHEXYL ESTER', 'MFCD00059260', 's1750', 'AKOS015900539', 'Tox21_111153_1', 'AC-7027', 'CCG-268181', 'CS-4296', 'NSC 760433', 'NCGC00091585-01', 'NCGC00091585-04', 'NCGC00091585-06', 'NCGC00257790-01', 'AS-13821', '2-ethylhexyl 2-cyano-3,3-diphenyl-acrylate', '2-ethylhexyl alpha-cyano-beta-phenylcinnamate', '2-ethylhexyl-alpha-cyano-beta-phenylcinnamate', 'FT-0612234', 'NS00010308', 'D05227', 'D70471', 'A833511', 'Q424805', 'SR-01000864577', 'Q-201499', 'SR-01000864577-2', '2-cyano-3,3-diphenyl-acrylic acid 2-ethylhexyl ester', '2-cyano-3,3-diphenyl-acrylic acid 2-ethyl-hexyl ester', '(7-Methoxy-8-(3-methyl-2-buten-1-yl)-2H-chromen-2-one)', 'Octocrylene, United States Pharmacopeia (USP) Reference Standard', 'Octocrylene, Pharmaceutical Secondary Standard; Certified Reference Material', '2-cyano-3,3-diphenylacrylic acid-2-ethylhexyl ester', 'Octocrylene', 'Octocrylene', '6197-30-4']	361.204179	5.662260000000006	missing	mcebio	pluskal_mce_1D1_D13_id
HQMNCQVAMBCHCO-DJRRULDNSA-N	HQMNCQVAMBCHCO	CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)c(C)c(OC)cc1C	CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)c(C)c(OC)cc1C	etretinate	['etretinate', '54350-48-0', 'Tegison', 'Ethyl etrinoate', 'Retinoid', 'Etretinato', 'Etretinatum', 'Ro 10-9359', 'Tigason', 'CCRIS 3615', 'CHEBI:4913', 'Ro-109359', 'HSDB 7185', 'Etretinatum [INN-Latin]', 'Etretinato [INN-Spanish]', 'UNII-65M2UDR9AG', 'EINECS 259-119-3', '65M2UDR9AG', 'NSC 297936', 'NSC-297936', 'ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate', 'Ro-10-9359', 'DTXSID0023036', 'Ethyl (all-E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate', 'Ethyl all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate', '3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonanetetraenoic acid ethyl ester', 'DTXCID603036', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (all-E)-', 'NSC297936', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-, ethyl ester, (all-E-)', 'NCGC00167500-01', 'Etretinatum (INN-Latin)', 'Etretinato (INN-Spanish)', 'ETRETINATE (MART.)', 'ETRETINATE [MART.]', '2,4,6,8-Nonanetetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, all-trans-', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (2E,4E,6E,8E)-', 'Etrinoate, Ethyl', '(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid ethyl ester', 'ACITRETIN IMPURITY B (EP IMPURITY)', 'ACITRETIN IMPURITY B [EP IMPURITY]', 'CAS-54350-48-0', 'SR-05000001511', 'Etretinate [USAN:INN:BAN:JAN]', 'ETRETINATE [MI]', 'ETRETINATE [INN]', 'ETRETINATE [JAN]', 'TEGISON (TN)', 'ETRETINATE [HSDB]', 'ETRETINATE [USAN]', 'ETRETINATE [VANDF]', 'CHEMBL464', 'SCHEMBL3123', 'ETRETINATE [WHO-DD]', 'Etretinate (JAN/USAN/INN)', 'GTPL7599', 'ETRETINATE [ORANGE BOOK]', 'CHEBI:94591', 'D05BB01', 'ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate', 'HQMNCQVAMBCHCO-DJRRULDNSA-N', 'HMS2090G06', 'HMS3713F22', 'HY-B0797', 'Tox21_112501', 'BDBM50248000', 'LMPR01090046', 'MFCD00866624', 's4699', 'AKOS015889992', 'Tox21_112501_1', 'AC-6823', 'CCG-220590', 'CS-3926', 'NCGC00167500-02', 'AS-77381', 'Etretinate 100 microg/mL in Acetonitrile', 'E1293', 'NS00010325', 'A11564', 'D00316', 'AB01275503-01', 'A830117', 'ISOPROPYL-PYRIDIN-4-YL-AMINEDIHYDROCHLORIDE', 'Q554297', 'SR-05000001511-1', 'SR-05000001511-2', 'W-105640', 'BRD-K36248164-001-01-8', 'Ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate', 'Ethyl-all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate', '(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic Acid, Ethyl Ester', '(2E,4E,6E,8E)-ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate', '(all E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid ethyl ester', '2,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (all E)-', '2,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (all-E)-', 'ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-[2,3,6-trimethyl-4-(methyloxy)phenyl]nona-2,4,6,8-tetraenoate', 'ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoate;Etretinate', '9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid ethyl ester', 'Ro-13-7837', 'A16356', 'etretinate', 'Etretinate', '54350-48-0']	354.219495	4.9643100000000056	positive	mcebio	pluskal_mce_1D1_D13_id
XNKCCCKFOQNXKV-ZRSCBOBOSA-N	XNKCCCKFOQNXKV	C=CCN1CCC23c4c5ccc(O)c4OC2C(OCCOCCOCCOCCOCCOCCOCCOC)CCC3(O)C1C5	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5	Naloxegol	['Naloxegol', '854601-70-0', 'NKTR-118', 'Movantik', 'NKTR118', 'NKTR 118', 'UNII-44T7335BKE', 'CHEBI:82975', '44T7335BKE', 'AZ13337019', 'AZ-13337019', '(4R,4aS,7S,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol', 'HSDB 8338', 'DTXSID80234684', 'NALOXEGOL (NFLIS-DRUG)', 'NALOXEGOL [NFLIS-DRUG]', 'Naloxegol [INN]', 'NSC787509', 'Naloxegol [USAN:INN]', 'naloxegolum', '(5alpha,6alpha)-17-Allyl-6-((20-hydroxy-3,6,9,12,15,18-hexaoxaicos-1-yl)oxy)-4,5-epoxymorphinan-3,14-diol', '(5alpha,6alpha)-17-Allyl-6-[(20-hydroxy-3,6,9,12,15,18-hexaoxaicos-1-yl)oxy]-4,5-epoxymorphinan-3,14-diol', 'NALOXEGOL [MI]', 'Naloxegol (USAN/INN)', 'NALOXEGOL [USAN]', 'Naloxegol (NKTR-118)', 'NALOXEGOL [WHO-DD]', 'GTPL7539', 'CHEMBL2219418', 'SCHEMBL19433066', 'A06AH03', 'DTXCID10157175', 'HY-A0118', 'AKOS030526932', 'CS-4987', 'DB09049', 'NSC-787509', 'NCGC00509863-01', 'D10479', 'EN300-22211334', 'Q15708351', '(1S,5R,13R,14S,17S)-14-(2,5,8,11,14,17,20-heptaoxadocosan-22-yloxy)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol', '4,5.ALPHA.-EPOXY-6.ALPHA.-((3,6,7,12,15,18,21-HEPTAOXADOCOSYL)OXY)-17-(PROP-2-ENYL)MORPHINAN-3,14-DIOL', '4,5alpha-EPOXY-6alpha-((3,6,7,12,15,18,21-HEPTAOXADOCOSYL)OXY)-17-(PROP-2-ENYL)MORPHINAN-3,14-DIOL', 'Morphinan-3,14-diol, 4,5-epoxy-6-(3,6,9,12,15,18,21-heptaoxadocos-1-yloxy)-     17-(2-propenyl)-, (5alpha,6alpha)-', 'MORPHINAN-3,14-DIOL, 4,5-EPOXY-6-(3,6,9,12,15,18,21-HEPTAOXADOCOS-1-YLOXY)-17-(2-PROPEN-1-YL)-, (5.ALPHA.,6.ALPHA.)-', 'MORPHINAN-3,14-DIOL, 4,5-EPOXY-6-(3,6,9,12,15,18,21-HEPTAOXADOCOS-1-YLOXY)-17-(2-PROPEN-1-YL)-, (5alpha,6alpha)-', 'Morphinan-3,14-diol, 4,5-Epoxy-6-(3,6,9,12,15,18,21-heptaoxadocos-1-yloxy)-17-(2-propenyl)-, (5alpha,6alpha)-', 'moventig', '1354744-91-4', 'Naloxegol (oxalate)', 'Naloxegol oxalate', 'NKTR-118 oxalate', 'Naloxegol oxalate [USAN]', 'AZ13337019 oxalate', 'AZ-13337019 oxalate', 'Naloxegol Oxalate(NKTR-118)', '65I14TNM33', '(4R,4aS,7S,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;oxalic acid', 'Naloxegol oxalate (USAN)', 'UNII-65I14TNM33', 'Movantik (TN)', 'Moventig (TN)', '4,5alpha-epoxy-6alpha-((3,6,7,12,15,18,21-Heptaoxadocosyl)oxy)-17-(prop-2-enyl)morphinan-3,14-diol hydrogen ethanedioate', '4,5alpha-Epoxy-6alpha-[(3,6,7,12,15,18,21-heptaoxadocosyl)oxy]-17-(prop-2-enyl)morphinan-3,14-diol hydrogen ethanedioate', 'NKTR-118-oxalate', 'NALOXEGOL OXALATE [MI]', 'CHEMBL2219416', 'SCHEMBL20839999', 'HY-A0118A', 'DTXSID50159395', 'NALOXEGOL OXALATE [WHO-DD]', 'AKOS030526444', 'CS-5349', 'NALOXEGOL OXALATE [ORANGE BOOK]', 'NKTR-118;AZ-13337019 oxalate', 'AC-36031', 'MOVANTIK COMPONENT NALOXEGOL OXALATE', 'AZ 13337019', 'NALOXEGOL OXALATE COMPONENT OF MOVANTIK', 'D10375', 'Q27263878', 'MORPHINAN-3,14-DIOL, 4,5-EPOXY-6-(3,6,9,12,15,18,21-HEPTAOXADOCOS-1-YLOXY)-17-(2-PROPEN-1-YL)-, (5.ALPHA.,6.ALPHA.)-, ETHANEDIOATE (1:1)', 'Morphinan-3,14-diol, 4,5-epoxy-6-(3,6,9,12,15,18,21-heptaoxadocos-1-yloxy)-17-(2-propen-1-yl)-, (5alpha,6alpha)-, ethanedioate (1:1)', 'NKTR-118 (oxalate); AZ-13337019 (oxalate)', 'Naloxegol', 'Naloxegol (oxalate)', '1354744-91-4']	651.361862	0.8292600000000059	positive	mcebio	pluskal_mce_1D1_D13_id
XRNVABDYQLHODA-UHFFFAOYSA-N	XRNVABDYQLHODA	CC(C)(O)C1CCC(Nc2nn3c(-c4cc(C(F)(F)F)ccc4)cnc3cc2)CC1	CC(C)(O)C1CCC(Nc2nn3c(-c4cc(C(F)(F)F)ccc4)cnc3cc2)CC1	TP-3654	['TP-3654', '1361951-15-6', 'TP3654', '2-((1r,4r)-4-((3-(3-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexyl)propan-2-ol', 'SGI-9481', 'EOB0N7BOY4', '2-(4-((3-(3-(Trifluoromethyl)phenyl)imidazo(1,2-b)pyridazin-6-yl)amino)cyclohexyl)propan-2-ol', '2-(trans-4-((3-(3-(Trifluoromethyl)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexyl)propan-2-ol', '2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol', '4-((3-(3-(Trifluoromethyl)phenyl)imidazo(1,2-b)pyridazin-6-yl)amino) -trans-cyclohexyl)propan-2-ol', 'nuvisertib', '2-[(1R,4R)-4-({3-[3-(TRIFLUOROMETHYL)PHENYL]IMIDAZO[1,2-B]PYRIDAZIN-6-YL}AMINO)CYCLOHEXYL]PROPAN-2-OL', '2-[4-({3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl}amino)cyclohexyl]propan-2-ol', 'UNII-EOB0N7BOY4', 'SCHEMBL102560', 'CHEMBL3975308', 'SCHEMBL19986953', 'SCHEMBL20794171', 'SCHEMBL22421478', 'GTPL13215', 'SGI9481', 'XRNVABDYQLHODA-JCNLHEQBSA-N', 'XRNVABDYQLHODA-SKHKEOPYSA-N', 'BDBM242374', 'BCP30070', 'EX-A1828', 'NSC805149', 'AKOS032960444', 'CS-6293', 'NSC-805149', 'SB17245', 'NCGC00511354-02', 'TP3654; TP 3654', 'AC-36196', 'BS-15262', 'HY-101126', 'S6774', 'C72454', 'A857573', 'US9416132, 8-31', 'TP 3654', 'TP-3654', 'TP-3654', '1361951-15-6']	418.198046	4.127150000000003	both	mcebio	pluskal_mce_1D1_D13_id
OJMOGUKIYRAILM-UHFFFAOYSA-N	OJMOGUKIYRAILM	CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1	CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1	NOD-IN-1	['NOD-IN-1', '132819-92-2', 'ethyl 1-tosyl-1H-indole-2-carboxylate', 'MDK19922', 'CHEMBL4472193', '1H-Indole-2-carboxylic acid, 1-[(4-methylphenyl)sulfonyl]-, ethyl ester', '1-(4-Methylphenyl)sulfonyl-1H-indole-2-carboxylic acid ethyl ester', 'SCHEMBL6894539', 'OJMOGUKIYRAILM-UHFFFAOYSA-N', '1-(Toluene-4-sulfonyl)-1H-indole-2-carboxylic acid ethyl ester', 'BCP24808', 'EX-A4202', 'BDBM50533841', 'AKOS030632029', 'CS-5973', 'AC-35405', 'BS-15061', 'HY-100691', 'D71151', 'A935036', 'ethyl 1-(4-methylphenyl)sulfonylindole-2-carboxylate', '1-(4-Methylphenyl)sulfonyl-1H-indol-2-carboxylic acid ethyl ester', 'NOD-IN-1, compound 4; MDK19922; MDK 19922; MDK-19922', 'DB-129802', 'J3.568.813G', '1-(p-Tolylsulfonyl)-1H-indole-2-carboxylic acid ethyl ester', 'NOD-IN-1', 'NOD-IN-1', '132819-92-2']	343.087829	2.717570000000001	positive	mcebio	pluskal_mce_1D1_D13_id
OINGHOPGNMYCAB-INIZCTEOSA-N	OINGHOPGNMYCAB	CC(C)NC(=O)N1CCC(N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1	CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1	NVS-PAK1-1	['NVS-PAK1-1', '1783816-74-9', 'CHEMBL3609372', '(S)-3-((2-Chloro-5-(2,2-difluoroethyl)-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-yl)amino)-N-isopropylpyrrolidine-1-carboxamide', 'NVSPAK11; NVS PAK1 1', 'BCP29548', 'EX-A3547', 'BDBM50112348', 'AKOS032946524', 'CS-6916', 'NCGC00486944-01', 'AS-84211', 'NVS-PAK1-1, >=98% (HPLC)', 'HY-100519', 'NVS-PAK1-1', 'NVS-PAK1-1', '1783816-74-9']	479.169973	4.050160000000003	both	mcebio	pluskal_mce_1D1_D13_id
WTGMGRFVBFDHGQ-UHFFFAOYSA-N	WTGMGRFVBFDHGQ	COc1cccc(C=Nc2cccc(C(=O)O)c2C)c1O	COc1cccc(C=Nc2cccc(C(=O)O)c2C)c1O	TLR2-IN-C29	['TLR2-IN-C29', '363600-92-4', 'C29', '3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylbenzoic acid', '3-((2-Hydroxy-3-methoxybenzylidene)amino)-2-methylbenzoic acid', '3-[(2-Hydroxy-3-methoxybenzylidene)amino]-2-methylbenzoic acid', '3-[[(2-hydroxy-3-methoxyphenyl)methylene]amino]-2-methyl-benzoic acid', 'ChemDiv3_012645', 'CHEMBL4227186', 'SCHEMBL13187231', 'DTXSID801348106', 'HMS1508O17', 'BCP20641', 'EX-A7567', 's6597', 'AKOS002077665', 'CS-6452', 'AC-35664', 'BS-16662', 'PD087010', 'PD087011', 'HY-100461', 'EU-0026812', 'C74872', 'EN300-218126', 'A918108', 'SR-01000142900', 'SR-01000142900-1', 'BRD-K43929138-001-01-7', 'Z2140338879', '(E)-3-((2-Hydroxy-3-methoxybenzylidene)amino)-2-methylbenzoic acid', '3-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}-2-methylbenzoic acid', '3-[(E)-[(2-HYDROXY-3-METHOXYPHENYL)METHYLIDENE]AMINO]-2-METHYLBENZOIC ACID', '3-[[(E)-(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-2-methylbenzoic acid', '3-{[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]amino}-2-methylbenzoic acid', 'TLR2-IN-C29', 'C29', '363600-92-4']	285.100108	1.6884599999999998	missing	mcebio	pluskal_mce_1D1_D13_id
KUJQEQAVMNFFAO-UHFFFAOYSA-N	KUJQEQAVMNFFAO	O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1	O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1	cl-82198	['cl-82198', '307002-71-7', 'N-(4-morpholinobutyl)benzofuran-2-carboxamide', '2-Benzofurancarboxamide, N-[4-(4-morpholinyl)butyl]-', 'Benzofuran-2-carboxylic acid (4-morpholin-4-yl-butyl)-amide', 'CL82198', 'CHEMBL116757', 'N-[4-(morpholin-4-yl)butyl]-1-benzofuran-2-carboxamide', 'CL 82198', 'MLS006011944', 'N-[4-(4-Morpholinyl)butyl]-2-benzofurancarboxamide', 'GTPL5170', 'SCHEMBL8343274', 'CHEBI:92019', 'DTXSID601024592', 'BDBM50149234', 'MFCD12828877', 'AKOS032953784', 'CS-5812', 'NCGC00167801-01', 'AS-76783', 'SMR004676625', 'HY-100359', 'CL-82198, >=98% (HPLC), powder', 'E85234', 'BRD-K00675675-003-01-2', 'Q27076092', 'Z435160380', 'Benzofuran-2-carboxylic acid (4-morpholin-4-yl-butyl)amide', 'cl-82198', 'CL-82198', '307002-71-7']	302.163043	1.7918699999999996	positive	mcebio	pluskal_mce_1D1_D13_id
YQCOPPONWZNBQO-UHFFFAOYSA-N	YQCOPPONWZNBQO	CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O	CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O	KDM5-IN-1	['KDM5-IN-1', '1628210-26-3', 'CHEMBL3785583', '5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-1H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile', '5-(1-tert-butylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile', '5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile', 'KDM5 inhibitor compound 48', 'SCHEMBL17547804', 'WLZ3368', 'EX-A5961', 'BDBM50158830', 'AKOS040741908', 'CS-6443', 'NCGC00408954-01', 'MS-24844', 'PD121266', 'HY-100422', 'G16039', '5-(1-tert-Butyl-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile', '5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile', '5-(1-tert-butylpyrazol-4-yl)-6-isopropyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile', '5-(1-TERT-BUTYLPYRAZOL-4-YL)-6-ISOPROPYL-7-OXO-4H-PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE', 'KDM5-IN-1', 'KDM5-IN-1', '1628210-26-3']	324.169859	2.832420000000001	both	mcebio	pluskal_mce_1D1_D13_id
GLFOFXKMALJTCZ-HNNXBMFYSA-N	GLFOFXKMALJTCZ	Cc1cc(C)cc(Oc2c(C)cc(CNC(=O)C(C)N)cc2)c1	Cc1cc(C)cc(Oc2c(C)cc(CNC(=O)[C@H](C)N)cc2)c1	SGC2085	['SGC2085', '1821908-48-8', 'SGC2085 free base', '(S)-2-amino-N-(4-(3,5-dimethylphenoxy)-3-methylbenzyl)propanamide', '(2S)-2-amino-N-{[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl}propanamide', '(2S)-2-amino-N-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]propanamide', 'SGC-2085', 'GTPL9259', 'CHEMBL4557267', 'EX-A1451', 'WXC90848', 's8340', 'AKOS032944956', 'CCG-267605', 'CS-6152', 'compound 27 [PMID: 27390919]', 'BS-16301', 'HY-100565', 'F20836', 'EN300-22190453', 'Q27088791', 'Z2865656787', 'J3.536.428E', 'SGC2085', 'SGC2085', '1821908-48-8']	312.183778	2.2238999999999995	positive	mcebio	pluskal_mce_1D1_D14_id
BYTKNUOMWLJVNQ-UHFFFAOYSA-N	BYTKNUOMWLJVNQ	O=c1cc(N2CCOCC2)oc2c1scc2-c1cc2c(cc1)OCCO2	O=c1cc(N2CCOCC2)oc2c1scc2-c1cc2c(cc1)OCCO2	SF2523	['SF2523', '1174428-47-7', '3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-morpholino-7H-thieno[3,2-b]pyran-7-one', 'SF-2523', 'CHEMBL2322228', '3-(2,3-Dihydro-1,4-Benzodioxin-6-Yl)-5-(Morpholin-4-Yl)-7h-Thieno[3,2-B]pyran-7-One', '82V', 'SCHEMBL2850172', 'BYTKNUOMWLJVNQ-UHFFFAOYSA-N', 'SF2523 pound>>SF 2523', 'BCP25252', 'EX-A1381', 'ZWB42847', 'BDBM50427453', 'NSC791024', 's8589', 'AKOS032960486', 'CCG-268310', 'CS-6474', 'NSC-791024', 'SB18840', 'SF2523?', 'AC-31531', 'BS-14591', 'HY-101146', 'D80280', 'A901685', '3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one', 'SF2523', 'SF2523', '1174428-47-7']	371.082744	1.91532	positive	mcebio	pluskal_mce_1D1_D14_id
MGQYHUDOWOGSQI-UHFFFAOYSA-N	MGQYHUDOWOGSQI	CC(C)(C)n1cc(CN(Cc2cn(CC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1	CC(C)(C)n1cc(CN(Cc2cn(CC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1	BTTAA	['BTTAA', '1334179-85-9', '(4-{[bis-(1-tert-butyl-1H-[1,2,3]triazol-4-ylmethyl)-amino]-methyl}-[1,2,3]triazol-1-yl)-acetic acid', 'MFCD29918287', '2-(4-((Bis((1-(tert-butyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)-1H-1,2,3-triazol-1-yl)acetic acid', '1H-1,2,3-Triazole-1-acetic acid, 4-[[bis[[1-(1,1-diMethylethyl)-1H-1,2,3-triazol-4-yl]Methyl]aMino]Methyl]-', '2-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]acetic acid', '2-(4-((bis((1-tert-butyl-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)-1H-1,2,3-triazol-1-yl)acetic acid', '2-[4-({bis[(1-tert-Butyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1H-1,2,3-triazol-1-yl]acetic acid', '2-[4-[[Bis[[1-(tert-butyl)-1H-1,2,3-triazol-4-yl]methyl]amino]methyl]-1H-1,2,3-triazol-1-yl]acetic Acid', 'BTTAA?', 'SCHEMBL625970', 'LCCH0001', 'MGQYHUDOWOGSQI-UHFFFAOYSA-N', 'CS-5766', 'AS-82405', 'BP-26136', 'SY109064', 'DB-092409', 'HY-100486', 'A857978', '[4-({BIS[(1-TERT-BUTYL-1,2,3-TRIAZOL-4-YL)METHYL]AMINO}METHYL)-1,2,3-TRIAZOL-1-YL]ACETIC ACID', '1H-1,2,3-Triazole-1-acetic acid, 4-bis1-(1,1-diMethylethyl)-1H-1,2,3-triazol-4-ylMethylaMinoMethyl-', '2-[4-({bis[(1-t-butyl-1h-1,2,3-triazol-4-yl)methyl]amino}methyl)-1h-1,2,3-triazol-1-yl]acetic acid', '4-[[Bis(1-tert-butyl-1H-1,2,3-triazole-4-ylmethyl)amino]methyl]-1H-1,2,3-triazole-1-acetic acid', 'BTTAA', 'BTTAA', '1334179-85-9']	430.25532	1.09397	both	mcebio	pluskal_mce_1D1_D14_id
JEMKCYHUYUPGFN-UHFFFAOYSA-N	JEMKCYHUYUPGFN	CCN(CC)CCNC(=O)c1c(OC)cc(Cl)c(C#N)c1	CCN(CC)CCNC(=O)c1c(OC)cc(Cl)c(C#N)c1	SCHEMBL10654942	['SCHEMBL10654942', 'JEMKCYHUYUPGFN-UHFFFAOYSA-N', '4-chloro-5-cyano-N-(2-diethylaminoethyl)- 2-methoxybenzamide', '4-chloro-5-cyano-N-(2-diethylaminoethyl)-2-methoxybenzamide', 'N-[2-(Diethylamino)ethyl]-2-methoxy-4-chloro-5-cyanobenzamide', '104391-26-6', 'CGP 25454A', 'CGP-25454A', '4-chloro-5-cyano-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrochloride', 'SCHEMBL10656331', 'CS-5748', 'MS-25318', 'HY-100454', 'F85413', '4-chloro-5-cyano-N-(2-diethylaminoethyl)-2-methoxybenzamide hydrochloride', 'N-(diethylamino-ethyl)-4-chloro-5-cyano-2-methoxy-benzamide-hydrochloride', 'SCHEMBL10654942', 'CGP 25454A', '104391-26-6']	309.124405	1.7200500000000007	positive	mcebio	pluskal_mce_1D1_D14_id
NFSTZPMYAZRZPC-UHFFFAOYSA-N	NFSTZPMYAZRZPC	O=[N+]([O-])c1cccc2c(Br)[nH]nc12	O=[N+]([O-])c1cccc2c(Br)[nH]nc12	3-bromo-7-nitroindazole	['3-bromo-7-nitroindazole', '3-Bromo-7-nitro-1H-indazole', '74209-34-0', '3-bromo-7-nitro-2H-indazole', '3-bromo-7NI', 'MFCD00159910', 'CHEMBL479014', '1H-Indazole,3-bromo-7-nitro-', 'SR-01000075708', 'Bromo-7-nitroindazole', 'Tocris-0735', 'Lopac-B-2050', '3-Br-7NI', 'Lopac0_000161', 'BSPBio_001502', 'BSPBio_002434', 'KBioGR_000222', 'KBioSS_000222', 'SCHEMBL499421', 'SCHEMBL499422', 'SPECTRUM1505105', 'GTPL5113', 'BCBcMAP01_000129', 'KBio2_000222', 'KBio2_002790', 'KBio2_005358', 'KBio3_000443', 'KBio3_000444', 'AMY9474', 'DTXSID90274319', '3-Bromo-7-nitro-1H-indazole #', 'Bio1_000424', 'Bio1_000913', 'Bio1_001402', 'Bio2_000222', 'Bio2_000702', 'HMS1361L04', 'HMS1791L04', 'HMS1989L04', 'HMS3260B03', 'HMS3266N19', 'HMS3402L04', 'HMS3411F05', 'HMS3649K16', 'HMS3675F05', 'Tox21_500161', 'BDBM50270528', 'HSCI1_000239', 'AKOS005070136', 'AKOS040732289', 'CCG-204256', 'CS-W020666', 'DB01997', 'LP00161', 'PB13032', 'SB19947', 'SDCCGSBI-0050149.P002', 'IDI1_033972', 'NCGC00015143-01', 'NCGC00015143-02', 'NCGC00015143-03', 'NCGC00015143-04', 'NCGC00015143-05', 'NCGC00015143-06', 'NCGC00015143-07', 'NCGC00015143-08', 'NCGC00015143-09', 'NCGC00015143-10', 'NCGC00024756-01', 'NCGC00024756-02', 'NCGC00024756-03', 'NCGC00024756-04', 'NCGC00024756-05', 'NCGC00024756-06', 'NCGC00024756-07', 'NCGC00024756-08', 'NCGC00260846-01', 'PD015402', 'SY097431', 'HY-101175', 'EU-0100161', 'FT-0615185', 'NS00069465', 'A15784', 'A15928', 'B 2050', 'EN300-316473', 'M01376', 'Bromo-7-nitroindazole [3-Bromo-7-nitroindazole]', '1W-0945', '3-Bromo-7-nitroindazole, >=98% (TLC), powder', 'SR-01000075708-1', 'SR-01000075708-3', 'SR-01000075708-6', 'BRD-K24689407-001-03-0', 'BRD-K24689407-001-04-8', 'BRD-K24689407-001-05-5', 'Q27073725', 'Z1269214315', '3-bromo-7-nitroindazole', '3-Bromo-7-nitroindazole', '74209-34-0']	240.948688	1.42457	missing	mcebio	pluskal_mce_1D1_D14_id
JTVBXQAYBIJXRP-SNVBAGLBSA-N	JTVBXQAYBIJXRP	CC(N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1	C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1	199433-58-4	['199433-58-4', 'Y-33075', 'Y-39983', 'Y-39983 free base', 'Benzamide, 4-(1-aminoethyl)-N-1H-pyrrolo(2,3-b)pyridin-4-yl-, (R)-', '00ALI1GAY2', 'CHEMBL571948', '(R)-4-(1-aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide', '4-[(1R)-1-Aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide', 'Y 39983', 'Benzamide, 4-[(1R)-1-aminoethyl]-N-1H-pyrrolo[2,3-b]pyridin-4-yl-', 'UNII-00ALI1GAY2', '4-[(1R)-1-AMINOETHYL]-N-{1H-PYRROLO[2,3-B]PYRIDIN-4-YL}BENZAMIDE', '(R)-4-(1-Aminoethyl)-N-1H-pyrrolo[2,3-b]pyridin-4-ylbenzamide', 'SCHEMBL226556', 'CHEBI:91412', 'DTXSID50173718', 'ZHA43358', 'BDBM50319005', 'NSC800973', 'AKOS030526699', 'CS-0097', 'NSC-800973', 'NCGC00346944-01', 'NCGC00346944-02', 'HY-10067', 'MS-23981', 'F82407', 'A910273', 'BRD-K56751279-001-01-8', 'Q27163266', 'N-(1H-Pyrrolo[2,3-b]pyridine-4-yl)-4-[(R)-1-aminoethyl]benzamide', '173897-44-4', 'Y-33075 (dihydrochloride)', 'Y-33075 dihydrochloride', 'Y-39983 dihydrochloride', '(R)-4-(1-Aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide dihydrochloride', '4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide;dihydrochloride', 'SCHEMBL599800', 'DTXSID40609036', 'Y-33075 2HCl', 'Y-39983 2HCl', 'EX-A6836', 'YGA89744', 'CS-0096', 'BS-49924', 'HY-10069', 'A921358', '(R)-(+)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1-aminoethyl)benzamide dihydrochloride', '(R)-4-(1-Aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamidedihydrochloride', 'Benzamide, 4-[(1R)-1-aminoethyl]-N-1H-pyrrolo[2,3-b]pyridin-4-yl-, dihydrochloride (9CI)', '4-[(1R)-1-Aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide--hydrogen chloride (1/2)', '199433-58-4', 'Y-33075 (dihydrochloride)', '173897-44-4']	280.132411	1.91645	positive	mcebio	pluskal_mce_1D1_D14_id
KSEYRUGYKHXGFW-UHFFFAOYSA-N	KSEYRUGYKHXGFW	C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC	C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC	6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide	['6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide', '6-Methoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]-1H-benzotriazole-5-carboxamide', 'Alizaprida', 'Alizapridum', 'Nausilex', 'UNII-P55703ZRZY', 'GTPL11141', 'DTXSID10866755', 'KSEYRUGYKHXGFW-UHFFFAOYSA-N', 'HY-A0125', 'EINECS 261-710-6', 'BRN 6432438', 'AC-22579', 'CS-0017442', 'NS00009083', 'Q631829', '1H-Benzotriazole-5-carboxamide, 6-methoxy-N-((1-(2-propenyl)-2-pyrrolidinyl)methyl)-', '6-Methoxy-N-((1-(2-propenyl)-2-pyrrolidinyl)methyl)-1H-benzotriazole-5-carboxamide', 'DB-053369', 'FT-0621964', '59338-87-3', 'Alizapride hydrochloride', 'Alizapride HCl', 'N-((1-Allylpyrrolidin-2-yl)methyl)-6-methoxy-1H-benzo[d][1,2,3]triazole-5-carboxamide hydrochloride', 'Limican', 'Plitican (TN)', 'NAUSILEN', '6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride', 'alizapridehydrochloride', 'MLS002153819', 'SCHEMBL3764712', 'CHEMBL1896987', 'BCP28720', 'MFCD02183928', 's4257', 'AKOS016010267', 'CCG-220451', 'AS-13010', 'SMR001233188', 'SW198917-2', 'D07563', 'A869218', 'SR-01000841210', 'SR-01000841210-2', '6-Methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide hydrochloride;Alizapride Hydrochloride', '6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride', '6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide', 'Alizapride hydrochloride', '59338-87-3']	315.169525	0.4011600000000007	both	mcebio	pluskal_mce_1D1_D14_id
SRQKTCXJCCHINN-NYYWCZLTSA-N	SRQKTCXJCCHINN	CSCC1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1	CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	NIFURATEL	"['NIFURATEL', '4936-47-4', 'Methylmercadone', 'Omnes', 'Macmiror', 'Magmilor', 'Polmiror', 'Tydantil', 'Inimur', 'U60U6P08SP', 'SAP-113', 'NF 113', 'Nifuratel (USAN)', '2-Oxazolidinone,5-[(methylthio)methyl]-3-[[(5-nitro-2-furanyl)methylene]amino]-', 'NF-113', 'SAP 113', 'NIFURATEL [USAN]', '5-[(Methylthio)methyl]-3-[[(5-nitro-2-furanyl)methylene]amino]-2-oxazolidinone', 'Nifuratelum', '5-((Methylthio)methyl)-3-((5-nitrofurfurylidene)amino)-2-oxazolidinone', '5-[(Methylthio)methyl]-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone', '2-Oxazolidinone, 5-((methylthio)methyl)-3-(((5-nitro-2-furanyl)methylene)amino)-', 'Nifuratelum [INN-Latin]', 'UNII-U60U6P08SP', 'Nifuratel [USAN:INN:BAN]', 'MFCD00057257', '5-((Methylthio)methyl)-3-(((5-nitro-2-furanyl)methylene)amino)-2-oxazolidinone', 'Macmiror; Magmilor', 'Macmiror (TN)', 'EINECS 225-576-2', 'BRN 0842878', 'NIFURATEL [INN]', 'NIFURATEL [MI]', 'NIFURATEL [MART.]', 'NIFURATEL [WHO-DD]', 'SCHEMBL153098', 'SCHEMBL365913', 'CHEMBL514315', 'CHEBI:135180', 'HY-A0059', 's3966', '5-(Methylmercaptomethyl)-3-(5-nitro-2-furfurylidenamino)-2-oxazolidinone', 'AKOS015904955', ""l'N-(5-Nitro-2-furfurilidene)-3-amino-5-metilmercaptometil-2-ossazolidinone"", 'CCG-267320', 'CS-1635', 'DB13724', '5-(methylsulfanylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one', ""l'N-(5-Nitro-2-furfurilidene)-3-amino-5-metilmercaptometil-2-ossazolidinone [Italian]"", 'AS-13311', 'LS-13772', 'NS00008628', 'D01050', 'J-523607', '2-OXAZOLIDINONE, 5-((METHYLTHIO)METHYL)-3-((5-NITROFURFURYLIDENE)AMINO)-', '3-((5-NITRO-2-FURFURYLIDENE)AMINO)-5-((METHYLTHIO)METHYL)-2-OXAZOLIDINONE', '5-((Methylthio)methyl)-3-(((5-nitrofuran-2-yl)methylene)amino)oxazolidin-2-one', '5-(METHYLTHIOMETHYL)-3-(5-NITRO-2-FURFURYLIDENAMINO)OXAZOLIDIN-2-ONE', 'Nifuratel 100 microg/mL in Acetonitrile', 'NF 113; SAP 113; Methylmercadone', 'NIFURATEL', 'Nifuratel', '4936-47-4']"	285.041941	1.27018	positive	mcebio	pluskal_mce_1D1_D14_id
RDFIQTZRJRVFHK-UHFFFAOYSA-N	RDFIQTZRJRVFHK	CS(=O)(=O)Nc1ccc(C(=O)NCc2c(Cl)cc(Cl)cc2)cc1	CS(=O)(=O)Nc1ccc(C(=O)NCc2c(Cl)cc(Cl)cc2)cc1	ML335	['ML335', '825658-06-8', 'N-[(2,4-Dichlorophenyl)methyl]-4-[(Methylsulfonyl)amino]benzamide', 'ML 335', 'N-[(2,4-dichlorophenyl)methyl]-4-(methanesulfonamido)benzamide', 'N-(2,4-Dichlorobenzyl)-4-(methylsulfonamido)benzamide', 'Q6F', 'SCHEMBL20287493', 'BCP28963', 'EX-A4575', 's6572', 'AKOS000377350', 'CS-8116', 'MS-26023', 'HY-104005', 'EN300-7427964', 'Z57769326', 'N-[(2,4-DICHLOROPHENYL)METHYL]-4-METHANESULFONAMIDOBENZAMIDE', 'STK219455', 'A16957', 'N-(2,4-dichlorobenzyl)-4-[(methylsulfonyl)amino]benzamide', 'ML335', 'ML335', '825658-06-8']	372.010219	2.804870000000001	negative	mcebio	pluskal_mce_1D1_D14_id
UFMQJYHLIUACCG-UHFFFAOYSA-N	UFMQJYHLIUACCG	O=C1c2c(ccc([N+](=O)[O-])c2)-n2c1nc1ccccc1c2=O	O=C1c2c(ccc([N+](=O)[O-])c2)-n2c1nc1ccccc1c2=O	GNF-PF-3777	['GNF-PF-3777', '8-Nitrotryptanthrin', '77603-42-0', '8-Nitroindolo[2,1-b]quinazoline-6,12-dione', 'CHEMBL432537', 'compound 5i [PMID: 24099220]', '8-Nitro-indolo[2,1-b]quinazoline-6,12-dione', 'tryptanthrin 5i', 'Oprea1_383200', 'Oprea1_416302', 'GTPL8223', 'SCHEMBL4585619', 'GTPL10126', 'UFMQJYHLIUACCG-UHFFFAOYSA-N', 'BCP26220', 'CDA60342', 'BDBM50442991', 'MFCD00618023', 'AKOS040732350', 'CS-6001', 'GNF-PF-3777 (8-Nitrotryptanthrin)', 'BS-52156', 'SY339473', 'HY-100687', 'D84048', 'Q27076745', '8-nitro-6H,12H-indolo[2,1-b]quinazoline-6,12-dione', 'GNF-PF-3777', 'GNF-PF-3777', '77603-42-0']	293.043656	1.6297299999999997	missing	mcebio	pluskal_mce_1D1_D14_id
DENYZIUJOTUUNY-MRXNPFEDSA-N	DENYZIUJOTUUNY	CC12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3	C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3	Pamiparib	['Pamiparib', '1446261-44-4', 'BGB-290', 'Pamiparib [INN]', 'Pamiparib [USAN]', 'BGB290', '(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one', '8375F9S90C', '(R)-2-fluoro-10a-methyl-5,8,9,10,10a,11-hexahydro-5,6,7a,11-tetraazacyclohepta[def]cyclopenta[a]fluoren-4(7H)-one', '5,6,7a,11-Tetraazacyclohepta(def)cyclopenta(a)fluoren-4(7H)-one, 2-fluoro-5,8,9,10,10a,11-hexahydro-10a-methyl-, (10aR)-', '5,6,7a,11-Tetraazacyclohepta[def]cyclopenta[a]fluoren-4(7H)-one, 2-fluoro-5,8,9,10,10a,11-hexahydro-10a-methyl-, (10aR)-', '(R)-2-fluoro-10a-methyl-7,8,9,10,10a,11-hexahydro-5,6,7a,11-tetraazacyclohepta[def]cyclopenta[a]fluoren-4(5H)-one', 'Partruvix', 'Pamiparib?', 'Pamiparib free base', 'Pamiparib (USAN/INN)', 'Pamiparib [USAN:INN]', 'Pamiparib (BGB-290)', 'PAMIPARIB [WHO-DD]', 'CHEMBL4112930', 'SCHEMBL15084918', 'UNII-8375F9S90C', 'GTPL12345', 'DENYZIUJOTUUNY-MRXNPFEDSA-N', 'BCP20780', 'EX-A2869', 'WHC26144', 'NSC804253', 's8592', 'AKOS030527932', 'DB14769', 'NSC-804253', 'AC-36901', 'BP180190', 'MS-24286', 'compound 139 [PMID: 33264017]', 'HY-104044', 'CS-0027388', 'D11426', 'D87155', 'A884779', '(10aR)-2-Fluoro-10a-methyl-5,8,9,10,10a,11-hexahydro-5,6,7a,11-tetraazacyclohepta(1,2,3,4-def)cyclopenta(a)fluoren-4(7H)-one', '(10aR)-2-fluoro-10a-methyl-5,8,9,10,10a,11-hexahydro-5,6,7a,11-tetraazacyclohepta[def]cyclopenta[a]fluoren-4(7H)-one', 'DS9', 'A17073', 'Pamiparib', 'Pamiparib', '1446261-44-4']	298.122989	1.4865500000000005	both	mcebio	pluskal_mce_1D1_D15_id
MMXZSJMASHPLLR-UHFFFAOYSA-N	MMXZSJMASHPLLR	O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1c-2[nH]c(C(=O)O)c1	O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1c-2[nH]c(C(=O)O)c1	pyrroloquinoline quinone	['pyrroloquinoline quinone', '72909-34-3', 'methoxatin', '4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid', 'Coenzyme pqq', 'Pyrrolo-quinoline quinone', 'Methoxatine', 'Pyrroloquinoline-quinone', '4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid', 'PQQ', 'PQQ;Methoxatin', 'CHEBI:18315', '4,5-dioxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid', '47819QGH5L', '4,5-Dihydro-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid', 'pyrroloquinolinedione tricarboxylic acid', '2,7,9-Tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione', 'Pqq coenzyme', 'Pqq cofactor', '1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-', '4,5-Dihydro-4,5-dioxo-1H-pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid', 'UNII-47819QGH5L', 'Methoxantin', '2,7,9-Tricarboxypyrroloquinoline quinone', 'C14H6N2O8', '1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-', '2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone', 'Pyroquinoline Quinone', 'Pyrroloquinoline dione', '4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid', 'Pyrroloquinoline quinone/PQQ', 'Pyrroloquinolinequinone(PQQ)', 'SCHEMBL37975', 'Pyrroloquinoline Quinone (PQQ)', 'CHEMBL1235421', 'DTXSID3041162', 'SCHEMBL21049248', 'MMXZSJMASHPLLR-UHFFFAOYSA-N', 'GLXC-26180', 'BCP06301', 'BDBM50575553', 'MFCD00043125', 'AKOS015920260', 'CS-W009276', 'DB03205', 'GS-6613', 'PYRROLOQUINOLINE QUINONE [INCI]', 'Pyrroloquinoline dione tricarboxylic acid', 'PYRROLOQUINOLINE QUINONE [WHO-DD]', 'PYRROLOQUINOLINEDIONE TRICARBOXYLATE', 'HY-100196', 'FT-0617182', 'NS00068569', 'P2781', 'Pyrroloquinoline quinone, >=95.0% (HPLC)', 'Pyrroloquinoline quinone, >=97.0% (HPLC)', 'C00113', 'Q414583', '4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylicacid', '2,7,9-TRICARBOXY-4,5-DIHYDRO-4,5-DIOXO-1H-PYRROLO(2,3-F)QUINOLINE', '4,5-Dioxo-4,5-dihydro-1H-pyrrolo-[2,3-f]quinoline-2,7,9-tricarboxylic acid', 'Pyrroloquinoline quinone(PQQ)', 'DB-055694', 'PQQ; Methoxatin', 'pyrroloquinoline quinone', 'Pyrroloquinoline quinone', '72909-34-3']	330.012415	-0.10327	positive	mcebio	pluskal_mce_1D1_D15_id
LNPDTQAFDNKSHK-UHFFFAOYSA-N	LNPDTQAFDNKSHK	Cc1c(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)no1	Cc1c(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)no1	Valdecoxib	['Valdecoxib', '181695-72-7', 'Bextra', '4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide', 'Valdyn', 'SC-65872', 'SC 65872', '4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide', 'Benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)-', 'Kudeq', '4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide', 'valdecoxibum', 'HSDB 7302', 'p-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide', 'YM-974', 'NSC-759846', '4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide', 'DTXSID6044226', 'CHEBI:63634', '4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide', 'UNII-2919279Q3W', 'CHEMBL865', 'Valdecoxib-13C2, 15N', '2919279Q3W', 'DTXCID4024226', 'MFCD00950568', 'NSC 759846', 'COX', 'NCGC00095129-01', 'Valdecoxib [USAN]', 'VALDECOXIB (MART.)', 'VALDECOXIB [MART.]', 'Valecoxib', 'SMR000466327', 'CAS-181695-72-7', 'Valdecoxib (USAN/INN)', '4-[5-methyl-3-phenylisoxazol-4-yl]benzenesulfonamide', 'Valdecoxib [USAN:INN:BAN]', '4-(5-methyl-3-phenyl-4-isoxazolyl) benzenesulfonamide', 'ND-0214', 'Spectrum_001747', '2aw1', 'VALDECOXIB [MI]', 'VALDECOXIB [INN]', 'Spectrum2_000508', 'Spectrum3_001001', 'Spectrum4_001129', 'Spectrum5_001476', 'VALDECOXIB [HSDB]', 'VALDECOXIB [VANDF]', 'SCHEMBL3356', 'VALDECOXIB [WHO-DD]', 'BSPBio_002721', 'KBioGR_001617', 'KBioSS_002227', 'MLS000759433', 'MLS001165699', 'MLS001195631', 'MLS001424105', 'SPECTRUM1504302', 'VALDECOXIB [EMA EPAR]', 'SPBio_000435', '4-(Methyl-3-phenyl-isoxazol-4-yl)-benzenesulfonamide', 'cid_119607', 'GTPL2894', 'VALDECOXIB [ORANGE BOOK]', 'Valdecoxib, >=98% (HPLC)', 'BDBM13063', 'KBio2_002227', 'KBio2_004795', 'KBio2_007363', 'KBio3_001941', 'EX-A241', 'M01AH03', 'HMS1922J21', 'HMS2051P07', 'HMS2232P23', 'HMS3372D12', 'HMS3393P07', 'HMS3652I04', 'HMS3715L18', 'HMS3885O20', 'Pharmakon1600-01504302', 'AMY31078', 'BCP02419', 'Tox21_111438', 'AC-120', 'CCG-39589', 'NSC759846', 's4049', 'AKOS000280920', 'Tox21_111438_1', 'CS-1674', 'DB00580', 'NC00184', 'SB19519', 'MRF-0000216', 'NCGC00095129-02', 'NCGC00095129-03', 'NCGC00095129-06', 'Valdecoxib, analytical reference material', 'HY-15762', 'UNM-0000305814', 'FT-0631199', 'FT-0675755', 'NS00009831', 'SW197564-2', 'C21552', 'D02709', 'AB00639996-08', 'AB00639996_10', 'EN300-7393031', 'A812629', 'Q347613', 'SR-01000759421', 'J-011613', 'J-513600', 'SR-01000759421-4', '4-[5-methyl-3-phenylisoxazol-4-yl]benzensulfonamide', 'BRD-K12994359-001-02-8', 'BRD-K12994359-001-14-3', 'Benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)- (9CI)', 'InChI=1/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20', 'VLX', 'DB-044435', 'A13342', '4-(5-Methyl-3-phenyl-isoxazol-4-yl)-benzenesulfonamide', 'Valdecoxib', 'Valdecoxib', '181695-72-7']	314.072513	2.0416600000000003	missing	mcebio	pluskal_mce_1D1_D15_id
FEWJPZIEWOKRBE-UHFFFAOYSA-N	FEWJPZIEWOKRBE	O=C(O)C(O)C(O)C(=O)O	O=C(O)C(O)C(O)C(=O)O	DL-Tartaric acid	['DL-Tartaric acid', '2,3-Dihydroxysuccinic acid', 'tartaric acid', '2,3-Dihydroxybutanedioic acid', '526-83-0', '133-37-9', 'Racemic acid', 'Uvic acid', 'Traubensaure', 'Racemic tartaric acid', 'DL-Tartrate', 'Paratartaric acid', 'Paratartaric aicd', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-', 'Resolvable tartaric acid', 'NSC62778', 'Tartaric acid D,L', 'Baros', 'CHEBI:15674', 'dl-2,3-dihydroxybutanedioic acid', '(2RS,3RS)-Tartaric acid', 'tartrate', 'E-7050 (2S,3S)-2,3-dihydroxysuccinic acid', 'NSC 148314', 'Tartaric acid, L-(+)-', '2,3-dihydroxy-succinic acid', 'C4H6O6', '1007601-97-9', 'Butanedioic acid, 2,3-dihydroxy-(R*,R*)-(.+/-.)-', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-', 'Tartaric acid (VAN)', 'Kyselina vinna [Czech]', 'NSC155080', 'Tartaric acid [USAN:JAN]', '2,3-Dihydrosuccinic acid', '(.+-.)-Tartaric acid', 'DTXSID5046986', 'd-alpha,beta-Dihydroxysuccinic acid', 'MFCD00071626', 'NSC-148314', 'Kyselina 2,3-dihydroxybutandiova [Czech]', '(+) tartaric acid', '(-) tartaric acid', '1,2-dicarboxylic acid', 'WLN: QVYQYQVQ', '(-) D-Tartaric acid', 'Sal tartar (Salt/Mix)', 'Tartaric acid, (DL)-', 'Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, [S-(R*,R*)]-', 'Malic acid, 3-hydroxy-', '2,3-Dihydroxysuccinicacid', 'Succinic acid,3-dihydroxy', 'SCHEMBL848', 'bmse000167', 'Succinic acid,3-dihydroxy-', '(.+/-.)-Tartaric acid', 'Oprea1_827092', 'TARTARIC ACID, (L)', 'Tartaric acid, (.+-.)-', 'Butanedioic acid,3-dihydroxy-', 'CHEMBL333714', 'Dihydroxysuccinic acid, (DL)-', 'Tartaric acid, (.+/-.)-', 'DTXCID3026986', 'DTXSID501031477', 'HMS3370M15', '(+)-2,3-dihydroxybutanedioic acid', 'BCP14303', 'Tox21_302052', 'MFCD00064206', 'NSC133735', 'NSC148314', 'NSC608773', 's2997', '2,3-Dihydroxysuccinic acid, (DL)-', '3-carboxy-2,3-dihydroxypropanoic acid', 'AKOS000120086', 'AKOS016844048', 'NSC-133735', 'NSC-608773', 'SB44180', 'SB44181', 'SMP2_000051', 'd-.alpha.,.beta.-Dihydroxysuccinic acid', 'NCGC00256063-01', 'NCGC00347131-03', 'AS-10983', 'CAS-133-37-9', 'NCI60_001102', '(+)-2,3-dihydroxy-1,4-butanedioic acid', 'AM20110247', 'CS-0022654', 'FT-0624346', 'FT-0625514', 'FT-0628018', 'FT-0628243', 'FT-0656080', 'FT-0772946', 'FT-0773804', 'NS00078822', 'NS00079339', 'NS00079739', 'T0001', '(+/-)-2,3-dihydroxy-1,4-butanedioic acid', 'EN300-19175', 'A22866', 'Butanedioic acid,3-dihydroxy- [R-(R*,R*)]-', 'A829202', 'Q194322', 'Butanedioic acid,3-dihydroxy-, (R*,R*)-(.+-.)-', 'F2191-0230', 'Z104473036', '1,2-Dihydroxyethane-1,2-dicarboxylic acid;2,3-Dihydrosuccinic acid', '(2S,3S)-(-)-Tartaric acid; D(-)-Threaric acid;D(-)-Dihydroxysuccinic acid', 'Copper, mixt. with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid monopotassium salt', 'Acidum tartaricum', 'Butanedioic acid, 2,3-dihydroxy-, (2R,3R)-rel-', '868-14-4', '(2R,3R)-2,3-Dihydroxybernsteinsaeure', '1,2-Dihydroxyethane-1,2-dicarboxylic acid', 'AI3-06298', 'laevo-(+)-tartaric acid', 'dextro,laevo-tartaric acid', 'L+Tartaric Acid FCC, NF, USP', 'BBL011588', 'STK387106', 'DB-016129', 'DB-016159', 'DB-042899', '375815-87-5', 'Varenicline (Tartrate)', 'Varenicline tartrate', 'Champix', 'Chantix', 'Champix tartrate', 'varenicline monotartrate', 'CHEBI:84507', '7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinate', 'CP 526555-18', 'Chantix tartrate', 'C13H13N3.C4H6O6', 'Champix (TN)', 'Chantix (TN)', 'CP-526,555-18', 'SCHEMBL224852', 'CHEMBL1201135', 'Varenicline tartrate (JAN/USAN)', 'HMS3260I15', 'HMS3887M11', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine (2R,3R)-2,3-dihydroxybutanedioate', '7,8,9,10-Tetrahydro-6H-6,10-methanoazepino-[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinate', 'Tox21_500047', 'HB2070', 'MFCD08460603', 's1440', 'AKOS005146509', 'CCG-221351', 'CS-0830', 'NCGC00260732-01', 'HY-10021', 'D06282', 'A929315', 'Q-101415', 'Q27157813', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino [2,3-h][3] benzazepine tartrate', '(2R,3R)-2,3-dihydroxybutanedioic acid;5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9-pentaene L-tartrate', '7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxalin-8-ium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate', '7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinic acid', 'DL-Tartaric acid', 'Varenicline (Tartrate)', '375815-87-5']	150.016438	-2.1226	missing	mcebio	pluskal_mce_1D1_D15_id
WUKZPHOXUVCQOR-UHFFFAOYSA-N	WUKZPHOXUVCQOR	CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21	CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21	Azasetron	['Azasetron', 'Nazasetron', '123040-69-7', '123039-99-6', 'Azasetron [INN]', '(R)-Azasetron', '77HC7URR9Z', '6-Chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide', 'DTXSID7045651', 'Azasetron (INN)', '2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-', 'NCGC00024563-02', 'Y-25130', 'DTXCID5025651', 'CAS-123040-69-7', 'seroton', 'AZASETRON [MI]', 'Biomol-NT_000105', 'UNII-77HC7URR9Z', 'AZASETRON [WHO-DD]', 'SCHEMBL17190', 'BPBio1_001397', 'GTPL2285', 'CHEMBL1598608', 'SCHEMBL13186328', 'ARAZASETRON, (+/-)-', 'CHEBI:91712', 'Tox21 110906', 'Tox21_110906', 'AKOS015964402', 'Tox21_110906_1', 'SB18701', '(+-)-6-Chloro-3,4-dihydro-4-methyl-3-oxo-N-3-quinuclidinyl-2H-1,4-benzoxazine-8-carboxamide', '(- )-6-Chloro-3,4-dihydro-4-methyl-3-oxo-N-3-quinuclidinyl-2H-1,4-benzoxazine-8-carboxamide', 'NCGC00024563-03', 'NCGC00024563-04', 'NCGC00024563-05', 'NS00126468', 'D07481', 'AB00640014_08', 'Q4832285', 'BRD-A44133049-001-01-5', 'BRD-A68360487-003-01-0', '6-chloro-3,4-dihydro-4-methyl-3-oxo-N-(3-quinuclidinyl)-2H-1,4-benzoxazine-8-carboxamide', '6-chloro-3,4-dihyro-4-methyl-3-oxo-N-(3-quinuclidinyl)-2H-1,4-benzoxazine-8-carboxamide', 'N-(1-azabicyclo[2.2.2]octan-8-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide', '(+)-6-Chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide', '(+/-)-6-CHLORO-3,4-DIHYDRO-4-METHYL-3-OXO-N-3-QUINUCLIDINYL-2H-1,4-BENZOXAZINE-8-CARBOXAMIDE', '(-)-6-Chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide', '123040-95-9', 'N-1-Azabicyclo[2.2.2]oct-3-yl-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide', '123040-16-4', 'Azasetron (hydrochloride)', 'azasetron hydrochloride', 'Azasetron HCl', 'Serotone', 'Y-25130 hydrochloride', '141922-90-9', 'AZASETRONHYDROCHLORIDE', 'Azasetron hydrochloride [JAN]', '123040-93-7', 'D-erythro-Sphingosine (Brain, Porcine)', '(-)-Azasetron hydrochloride', '2BSS7XL60S', '123040-96-0', 'Y-25130 HCl', '123040-94-8', '477243-03-1', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochloride', '2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, hydrochloride (1:1)', '6-chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide hydrochloride', 'Azasetron hydrochloride (JAN)', '2H-1,4-Benzoxazine-8-carboxamide,N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-,monohydrochloride, (+)-', '2H-1,4-Benzoxazine-8-carboxamide,N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-,monohydrochloride, (-)-', 'SMR000466285', 'UNII-2BSS7XL60S', 'Y 25130', 'Serotone (TN)', 'Azasetron hydrochlorid', 'Nazasetron hydrochloride', '(+)-Azasetron hydrochloride', 'Azastron Hydrochloride ,(S)', '2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, monohydrochloride', 'Azasetron-[d3] Hydrochloride', 'MLS000758245', 'MLS001424223', 'MLS006011207', 'SCHEMBL442156', 'CHEMBL4303332', 'CHEBI:31246', 'DTXSID00924358', 'Azasetron-[13C,d3] Hydrochloride', 'AMY33416', 'BCP12756', 'EX-A5779', 'HY-B0068', 'YEA04016', 'AZASETRON HYDROCHLORIDE [MI]', 'MFCD00209913', 's2106', 'AKOS005766024', 'AKOS015914040', 'AC-6811', 'AZASETRON HYDROCHLORIDE [MART.]', 'CCG-101059', 'CCG-268475', 'NC00309', 'AZASETRON HYDROCHLORIDE [WHO-DD]', '2H-1,4-Benzoxazine-8-carboxamide, 3,4-dihydro-N-1-azabicyclo(2.2.2)oct-3-yl-6-chloro-4-methyl-3-oxo-, monohydrochloride', 'AS-75079', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide hydrochloride', 'ARAZASETRON HYDROCHLORIDE, (+/-)-', 'FT-0602906', 'FT-0662373', 'FT-0688447', 'FT-0689462', '2-(4-Chlorophenoxy)pyridine-3-carbonylchloride', 'D01613', 'A805009', 'SR-01000597808', 'J-004884', 'J-004885', 'J-519607', 'SR-01000597808-1', 'Q27254532', '4-([4-(4-METHYLOXY-PHENYL)-PIPERAZIN-1-YL]-PHENYL)-CARBAMICACIDPHENYLESTER', '(+)-6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydrochloride', '(-)-6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydrochloride', '6-chloro-3,4-dihydro-4-methyl-3-oxo-N-(3-quinuclidinyl)-2H-1,4-benzoxazine-8-carboxamide hydrochloride', '6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydrochloride', 'N-(1-Azabicyclo[2.2.2]oct-3-yl)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide hydrochloride', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloranyl-4-methyl-3-oxidanylidene-1,4-benzoxazine-8-carboxamide hydrochloride', 'N-(1-Azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboximidic acid--hydrogen chloride (1/1)', 'N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide hydrochloride', 'N-1-Azabicyclo[2.2.2]-oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide Hydrochloride', 'Azasetron', 'Azasetron (hydrochloride)', '123040-16-4']	349.119319	0.6214700000000006	positive	mcebio	pluskal_mce_1D1_D15_id
CKTWQGHVNRYNCM-UHFFFAOYSA-N	CKTWQGHVNRYNCM	COc1c(OC)nc(CNC(=O)c2c(-c3ccccn3)ncc(-c3cc(Cl)cnc3)c2)cc1	COc1c(OC)nc(CNC(=O)c2c(-c3ccccn3)ncc(-c3cc(Cl)cnc3)c2)cc1	mk-1064	"['mk-1064', '1207253-08-4', 'MK1064', ""5''-chloro-N-[(5,6-dimethoxypyridin-2-yl)methyl]-2,2':5',3''-terpyridine-3'-carboxamide"", 'MK 1064', 'CHEMBL3338866', 'O812716S9E', '5-(5-chloropyridin-3-yl)-N-[(5,6-dimethoxypyridin-2-yl)methyl]-2-pyridin-2-ylpyridine-3-carboxamide', ""5''-Chloro-N-((5,6-dimethoxypyridin-2-yl)methyl)-[2,2':5',3''-terpyridine]-3'-carboxamide"", '5-(5-Chloro-3-pyridyl)-N-((5,6-dimethoxy-2-pyridyl)methyl)-2-(2-pyridyl)pyridine-3-carboxamide', ""5''-Chloro-N-((5,6-dimethoxypyridin-2-yl)methyl)-2,2':5',3''-terpyridine-3'-carboxamide"", ""(2,2':5',3''-Terpyridine)-3'-carboxamide, 5''-chloro-N-((5,6-dimethoxy-2-pyridinyl)methyl)-"", 'CKTWQGHVNRYNCM-UHFFFAOYSA-N', 'GTPL9306', 'SCHEMBL3486358', 'UNII-O812716S9E', 'MK-1064(Urokinase inhibitor 1)', 'BCP19608', 'EX-A1222', 'BDBM50028059', 's6726', 'AKOS030632030', 'CS-5968', 'DB15028', 'SB16800', 'AC-36061', 'AS-74199', 'HY-19914', 'D84025', 'Q27896058', ""5'-chloro-N-[(5,6-dimethoxypyridin-2-yl)methyl]-6-(pyridin-2-yl)-[3,3'-bipyridine]-5-carboxamide"", ""5-(5-chloropyridin-3-yl)-N-[(5,6-dimethoxypyridin-2-yl)methyl]-[2,2'-bipyridine]-3-carboxamide"", 'Urokinase inhibitor 1', 'A16360', 'mk-1064', 'MK-1064', '1207253-08-4']"	461.125467	2.4069200000000004	positive	mcebio	pluskal_mce_1D1_D15_id
STMIIPIFODONDC-UHFFFAOYSA-N	STMIIPIFODONDC	CCCCC(O)(Cn1cncn1)c1c(Cl)cc(Cl)cc1	CCCCC(O)(Cn1cncn1)c1c(Cl)cc(Cl)cc1	Hexaconazole	['Hexaconazole', '79983-71-4', 'Anvil L', 'Anvil', '2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol', 'PP 523', '(-)-Hexaconazol', 'SX9R3X1FQV', 'Contaf 5EC', 'DTXSID4034653', '2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol', 'CHEBI:83711', 'Contaf', 'Sitara', '(RS)-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol', 'Hexaconazole 1000 microg/mL in Toluene', 'Chlortriafol', 'Hexaconazol', 'Hexaconazole 10 microg/mL in Cyclohexane', 'Hexaconazole 100 microg/mL in Acetonitrile', 'Anvil Liquid', 'Anvil (fungicide)', 'Hexaconazole [BSI:ISO]', 'FD 4053', 'UNII-SX9R3X1FQV', 'R 154523', 'Hexaconzole', 'PLANETE', 'HEXACONAZOLE [MI]', 'HEXACONAZOLE [ISO]', 'alpha-Butyl-alpha-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol (+-)-', 'EC 413-050-7', 'SCHEMBL21992', '(+/-)-HEXACONAZOLE', 'CHEMBL1898860', 'DTXCID2014653', 'HEXACONAZOLE, (+/-)-', 'HY-A0278', 'Tox21_300684', 'PP-523', 'RS-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol', '1H-1,2,4-Triazole-1-ethanol, .alpha.-butyl-.alpha.-(2,4-dichlorophenyl)-', '1H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-dichlorophenyl)-', 'AKOS015895354', 'CS-5814', 'PC-1002', '1H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-dichlorophenyl)-, (+-)-', 'NCGC00164270-01', 'NCGC00164270-02', 'NCGC00164270-03', 'NCGC00254592-01', 'AC-16157', 'LS-14301', 'CAS-79983-71-4', 'NS00098678', 'C18466', 'F87564', 'Hexaconazol, PESTANAL(R), analytical standard', 'A839797', 'Q424794', 'R-154523', '2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-hexanol #', '(+/-)-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-hexanol', '.alpha.-Butyl-.alpha.-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol (.+/-.)-', '1H-1,2,4-Triazole-1-ethanol, .alpha.-butyl-.alpha.-(2,4-dichlorophenyl)-, (.+/-.)-', 'FT-0655723', 'Hexaconazole', 'Hexaconazole', '79983-71-4']	313.074868	3.608190000000002	both	mcebio	pluskal_mce_1D1_D15_id
PCLITLDOTJTVDJ-UHFFFAOYSA-N	PCLITLDOTJTVDJ	Cc1c(CCCl)scn1	Cc1c(CCCl)scn1	Clomethiazole	['Clomethiazole', '533-45-9', 'Chlormethiazole', '5-(2-CHLOROETHYL)-4-METHYLTHIAZOLE', 'Clomethiazolum', 'Distraneurin', '5-(2-Chloroethyl)-4-methyl-1,3-thiazole', 'Chlorethiazol', 'Chlormethiazol', 'Emineurina', 'Somnevrin', 'Thiazole, 5-(2-chloroethyl)-4-methyl-', 'C6H8ClNS', 'Clomethiazole [INN]', 'Chloro-S.C.T.Z.', 'Distraneurine', 'WY 1485', 'SCTZ [as edisylate]', '0C5DBZ19HV', 'Chlorethiazole', 'DTXSID6022842', 'MFCD00868012', 'Clomethiazole (INN)', 'NCGC00024842-02', 'Clometiazole', 'DTXCID802842', 'Clometiazolo [DCIT]', 'Chloraethiazol', 'Clometiazol', 'Clometiazolo', 'Clometiazol [INN-Spanish]', 'Clomethiazolum [INN-Latin]', 'CAS-533-45-9', 'EINECS 208-565-7', 'Clomethiazole [INN:BAN]', 'UNII-0C5DBZ19HV', '4-Methyl-5-(beta-chloroethyl)thiazole', 'BRN 0114244', 'Distraneurine (TN)', 'SCTZ (Salt/Mix)', 'Tocris-0881', 'Heminevrin (Salt/Mix)', 'CLOMETHIAZOLE [MI]', 'Biomol-NT_000260', 'SCHEMBL35223', '4-27-00-00990 (Beilstein Handbook Reference)', 'MLS004754487', 'CLOMETHIAZOLE [MART.]', 'CLOMETHIAZOLE [WHO-DD]', 'BPBio1_000815', 'CHEMBL315795', 'CHEBI:92875', 'BDBM234400', 'CLOMETHIAZOLE [NFLIS-DRUG]', 'Tox21_110931', '4-methyl-5-(2-chloroethyl)-thiazole', 'AKOS011348416', 'Tox21_110931_1', 'AB07565', 'DB06470', 'SDCCGSBI-0633688.P001', '5-(2-Chloro-ethyl)-4-methyl-thiazole', 'NCGC00024842-01', 'NCGC00024842-03', 'NCGC00024842-04', 'NCGC00024842-05', '4-Methyl-5-(.beta.-chloroethyl)thiazole', 'AC-33175', 'AS-13864', 'SMR002529479', 'SY101781', 'HY-129105', 'CS-0103601', 'FT-0659713', 'NS00007179', 'EN300-60459', '5-(2-Chloroethyl)-4-methyl-1,3-thiazole #', 'D07330', 'Q417178', 'W-203012', 'BRD-K50422030-001-01-2', 'BRD-K50422030-003-01-8', 'Z945806150', 'DB-071667', '6001-74-7', 'Chlormethiazole hydrochloride', 'Clomethiazole hydrochloride', '5-(2-CHLOROETHYL)-4-METHYLTHIAZOLE HYDROCHLORIDE', 'Somnevrin hydrochloride', 'Clomethiazole hydrochloride [MI]', '5-(2-chloroethyl)-4-methyl-1,3-thiazole hydrochloride', '5-(2-chloroethyl)-4-methyl-1,3-thiazole;hydrochloride', '85223EMG44', '5-(2-chloroethyl)-4-methyl-1,3-thiazole hydrochloride (1:1)', 'Thiazole, 5-(2-chloroethyl)-4-methyl-, hydrochloride (1:1)', 'UNII-85223EMG44', 'chlormethiazole HCl', 'Thiazole, 5-(2-chloroethyl)-4-methyl-, hydrochloride', 'EC 611-928-6', 'SCHEMBL1606752', 'DTXSID80597589', 'HY-A0296', 'Tox21_500131', 'MFCD00673948', 'AKOS024458676', 'CCG-221435', 'GS-6293', 'LP00131', 'NCGC00260816-01', 'C-360', 'C3020', 'CS-0021048', 'T71110', '4-methyl-5-(?-chloroethyl)thiazole hydrochloride', 'A829528', 'SR-01000597883', 'SR-01000597883-1', 'Chlormethiazole hydrochloride, >=98% (HPLC), powder', 'Q27269575', '5-(2-chloroethyl)-4-methyl-1,3-thiazole;hydrochloride.', '5-(2-chloroethyl)-4-methyl-thiazole hydrochloride;Clomethiazole', 'Clomethiazole', 'Chlormethiazole hydrochloride', '6001-74-7']	161.006598	2.1234	positive	mcebio	pluskal_mce_1D1_D15_id
SGTNSNPWRIOYBX-UHFFFAOYSA-N	SGTNSNPWRIOYBX	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	VERAPAMIL	['VERAPAMIL', '52-53-9', 'Iproveratril', 'Dilacoran', 'Vasolan', 'Isoptimo', 'Isoptin', 'Verapamilo', 'Verapamilum', 'Falicard', 'Finoptin', 'Calan', 'Lekoptin', 'Isoptine', 'D-365', 'Verapamilum [INN-Latin]', 'Verapamilo [INN-Spanish]', 'Isotopin', 'Securon', 'Calcan', 'Tarka', 'CP-16533-1', 'dl-Verapamil', '(+/-)-VERAPAMIL', 'r,s-verapamil', 'Izoptin', 'Verelan', 'Verapamil slow release', 'CCRIS 6749', 'Covera-HS', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile', 'Ansyr', '5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile', 'EINECS 200-145-1', 'UNII-CJ0O37KU29', 'Verpamil', 'CJ0O37KU29', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-', 'Isoptin SR', 'Verelan PM', 'NSC 272306NA', 'Calan SR', 'CP-16,533-1', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile', 'EINECS 260-462-6', 'alpha-((N-Methyl-N-homoveratryl)-gamma-aminopropyl)-3,4-dimethoxyphenylacetonitrile', 'alpha-Isopropyl-alpha-((N-methyl-N-homoveratryl)-gamma-aminopropyl)-3,4-dimethoxyphenylacetonitrile', 'CP-165331', 'Valeronitrile, 5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropyl-', 'alpha-(3-((2-(3,4-Dimethoxyphenyl)ethyl)-methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile', 'CP 16533-1', 'D 365', 'DTXSID9041152', 'CHEBI:77733', 'HSDB 3928', 'NSC-272306NA', 'Veratensin', 'Anpec', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino) propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-', 'Verapamil AL', 'NCGC00016083-09', 'Verapamilum (INN-Latin)', 'Verapamilo (INN-Spanish)', '5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile', 'Benzeneacetonitrile, .alpha.-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)-', '(+/-)-Verapamil hydrochlorid', 'CP-165331 /  CP-16533-1', 'DTXCID7021152', 'Verapamil [USAN:INN:BAN]', '(+/-)-Verapamil;CP-16533-1', 'CAS-52-53-9', '(+/-)-5-((3,4-DIMETHOXYPHENETHYL)METHYLAMINO)-2-(3,4-DIMETHOXYPHENYL)-2-ISOPROPYLVALERONITRILE', 'C27H38N2O4', 'Verapamil (USAN/INN)', '?Verapamil', 'Calan (Salt/Mix)', 'Akilen (Salt/Mix)', 'Verapamilum (Latin)', 'Isoptin (Salt/Mix)', 'Cordilox (Salt/Mix)', 'delta-365', 'alpha-isopropyl-alpha-', 'VERAPAMIL [INN]', 'VERAPAMIL [MI]', 'Covera-HS (Salt/Mix)', 'VERAPAMIL [USAN]', 'Prestwick0_000141', 'Prestwick1_000141', 'Prestwick2_000141', 'Prestwick3_000141', 'Spectrum2_001740', 'Spectrum4_000906', 'Spectrum5_001786', 'VERAPAMIL [VANDF]', '()-Verapamil hydrochlorid', 'VERAPAMIL [WHO-DD]', 'CHEMBL6966', 'Lopac0_001237', 'SCHEMBL16742', 'BSPBio_000242', 'BSPBio_001513', 'BSPBio_002358', 'KBioGR_000233', 'KBioGR_001372', 'KBioGR_002343', 'KBioSS_000233', 'KBioSS_002346', '56949-77-0', 'MLS006011414', 'DivK1c_000399', 'SPBio_001820', 'SPBio_002181', 'BPBio1_000268', 'CHEBI:9948', 'GTPL2406', 'CP 16533-1 (Verapamil)', 'SCHEMBL13287282', '(A+/-)-Verapamil hydrochloride', 'BDBM81939', 'KBio1_000399', 'KBio2_000233', 'KBio2_002343', 'KBio2_002801', 'KBio2_004911', 'KBio2_005369', 'KBio2_007479', 'KBio3_000465', 'KBio3_000466', 'KBio3_002823', 'C08DA01', '()-Verapamil;CP-16533-1', 'cMAP_000023', 'NINDS_000399', 'Bio1_000425', 'Bio1_000914', 'Bio1_001403', 'Bio2_000233', 'Bio2_000713', 'HMS1791L15', 'HMS1989L15', 'HMS2089H17', 'HMS3402L15', 'Tox21_110300', 'MFCD00056240', 'NSC_62969', 'AKOS005468962', 'Tox21_110300_1', 'CCG-205311', 'DB00661', 'SDCCGSBI-0051204.P005', 'CAS_52-53-9', 'IDI1_000399', 'IDI1_033983', 'NCGC00016083-04', 'NCGC00016083-05', 'NCGC00016083-06', 'NCGC00016083-07', 'NCGC00016083-08', 'NCGC00016083-10', 'NCGC00016083-11', 'NCGC00016083-13', 'NCGC00016083-14', 'NCGC00016083-15', 'NCGC00016083-16', 'NCGC00016083-17', 'NCGC00016083-18', 'NCGC00016083-20', 'NCGC00016083-25', 'NCGC00016083-34', 'NCGC00024710-04', 'NCGC00024710-05', 'NCGC00024710-06', 'NCGC00024710-07', 'NCGC00024710-08', 'NCGC00024710-09', 'NCGC00344584-01', '2-(3,4-Dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-(1-methylethyl) pentanenitrile', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile', 'AC-16016', 'BP-21223', 'HY-14275', 'NCI60_020143', 'SMR001550201', 'SBI-0051204.P003', 'AB00053495', 'CS-0002967', 'FT-0603225', 'FT-0675801', 'NS00000313', 'C07188', 'D02356', 'E75969', 'EN300-708774', 'AB00053495-20', 'AB00053495_21', 'A829133', 'L001330', 'Q410291', 'BRD-A09533288-001-02-7', 'BRD-A09533288-003-05-6', 'F2173-0851', 'VERAPAMIL, Dexverapamil, Verapamyl hydrochloride, VERAPAMIL HYDROCHLORIDE', '.alpha.-((N-Methyl-N-homoveratryl)-.gamma.-aminopropyl)-3,4-dimethoxyphenylacetonitrile', '2-(3,4-Dimethoxyphenyl)-5-((2-(3,4-dimethoxyphenyl)ethyl)(methyl)amino)-2-isopropylpentanenitrile, (+/-)-', '2-(3,4-Dimethoxyphenyl)-5-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-2-isopropylpentanenitrile #', 'alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino) propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-benzeneacetonitrile', 'alpha-(3-((2-(3,4-Dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile', 'rac-2-(3,4-dimethoxyphenyl)-5-((2-(3,4-dimethoxyphenyl)ethyl)(methyl)amino)-2-(propan-2-yl)pentanenitrile', 'Cardibeltin', 'Cardiagutt', 'Berkatens', 'Dignover', 'Geangin', 'Veramex', 'Quasar', 'Univer', 'Novo-Veramil', 'Apo-Verap', 'Nu-Verap', 'Cardiabeltin', 'Cardioprotect', 'Durasoptin', 'Hexasoptin', 'Veroptinstada', 'Calaptin', 'Caveril', 'Civicor', 'Coraver', 'Corpamil', 'Harteze', 'Hormitol', 'Ikapress', 'Inselon', 'Isoptino', 'Jenapamil', 'Lodixal', 'Magotiron', 'Praecicor', 'Robatelan', 'Vasomil', 'Vasopten', 'Verabeta', 'Veracor', 'Verahexal', 'Veraloc', 'Veramil', 'Verapin', 'Verasal', 'Verasifar', 'Verdilac', 'Vetrimil', 'Akilen', 'Elthon', 'Flamon', 'Ikacor', 'Univex', 'Vortac', 'Ormil', 'Rapam', 'Civicor Retard', 'Isoptin Retard', 'Manidon Retard', 'Vera-Sanorania', 'Verapamil Acis', 'Verapamil Atid', 'Verapamil Ebewe', 'Verapamil Riker', 'Verapamil Verla', 'Verapamil Basics', 'Verapamil Nordic', 'Verapamil-AbZ', 'Novapamyl LP', 'Verapamil NM', 'Verapamil PB', 'Verapamil SR', 'Cordilox SR', 'Dilacoran HTA', 'Veracaps SR', 'Verapamil MSD', 'Arpamyl LP', 'Hexasoptin Retard', 'Verapamil Henning', 'Verelan SR', 'Verapamil Injection', 'Verapamil NM Pharma', 'Calaptin 240 SR', 'Verapress 240 SR', 'NSC272366', 'STK538085', '(?)-alpha-[3-[[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino]propyl]-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile', '152-11-4', 'Verapamil (hydrochloride)', 'Verapamil hydrochloride', 'Verapamil HCl', 'Manidon', 'Cordilox', 'Calcan hydrochloride', '23313-68-0', '(+/-)-VERAPAMIL HYDROCHLORIDE', 'Verapamyl hydrochloride', 'Covera', 'MFCD00055208', '5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile hydrochloride', 'NSC-272366', 'NSC-657799', 'MLS000069485', 'V3888OEY5R', 'DTXSID2034095', 'NSC657799', 'LU-20175', 'SMR000059109', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile hydrochloride', '5-[N-(3,4-Dimethoxyphenylethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile hydrochloride', '( inverted exclamation markA)-Verapamil hydrochlorid', 'Verapamil chloridrate', '1188265-55-5', 'D-365 hydrochloride', 'Nor Verapamil-d6 Hydrochloride', 'Iproveratril hydrochloride', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride', '5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxy phenyl)-2-isopropylvaleronitrile hydrochloride', 'SR-01000000050', 'EINECS 205-800-5', 'NSC 272366', 'UNII-V3888OEY5R', 'LU 20175', 'C27H38N2O4.HCl', 'Verapamil, HCl', 'Prestwick_440', 'Vasolan (TN)', 'Verelan (TN)', 'Covera-hs (TN)', 'Calan (TN)', 'Isotopin hydrochloride', 'Verapamil hydrochloride [USAN:USP:JAN]', 'Verapamili hydrochloridum', 'Opera_ID_1210', 'CAS-152-11-4', '(y)-Verapamil hydrochloride', '(?)-Verapamil hydrochloride', 'CHEMBL1280', 'Verapamil Hydrochloride,(S)', 'SCHEMBL33296', '5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile monohydrochloride', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-, monohydrochloride', 'MLS001055442', 'MLS002222213', '(+-)-Verapamil hydrochloride', 'SPECTRUM2300307', 'DTXCID0014095', 'HMS1568M04', 'HMS1922J16', 'Pharmakon1600-02300307', 'BCP06465', 'HY-A0064', 'Tox21_201180', 'Tox21_501237', 'VERAPAMIL HYDROCHLORIDE [MI]', 'CCG-39491', 'HB1237', 'NSC759589', 's4202', 'Verapamil hydrochloride (JP17/USP)', 'VERAPAMIL HYDROCHLORIDE [JAN]', 'VERAPAMIL HYDROCHLORIDE [HSDB]', 'VERAPAMIL HYDROCHLORIDE [USAN]', 'AKOS005267117', 'AC-8483', 'CS-1685', 'LP01237', 'NSC-759589', 'VERAPAMIL HYDROCHLORIDE [MART.]', 'VERAPAMIL HYDROCHLORIDE [VANDF]', 'VERAPAMIL HYDROCHLORIDE [USP-RS]', 'VERAPAMIL HYDROCHLORIDE [WHO-DD]', 'VERAPAMIL HYDROCHLORIDE [WHO-IP]', 'NCGC00024710-03', 'NCGC00094479-01', 'NCGC00094479-02', 'NCGC00094479-03', 'NCGC00094479-04', 'NCGC00094479-05', 'NCGC00258732-01', 'NCGC00261922-01', '(+-)-5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile monohydrochloride', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile hydrochloride', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]methylamino}-2-(methy lethyl)pentanenitrile, chloride', 'AC-16228', 'AS-16018', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-, monohydrochloride, (+-)-', 'BV164516', 'SY073165', 'Valeronitrile, 5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropyl-, monohydrochloride', 'EU-0101237', 'FT-0603360', 'FT-0630593', 'FT-0655647', 'FT-0675800', 'SW196662-4', 'V0118', 'VERAPAMIL HYDROCHLORIDE [EP IMPURITY]', 'VERAPAMIL HYDROCHLORIDE [ORANGE BOOK]', 'TARKA COMPONENT VERAPAMIL HYDROCHLORIDE', 'VERAPAMIL HYDROCHLORIDE [EP MONOGRAPH]', 'D00619', 'D78147', 'D88195', 'EN300-124002', 'V 4629', 'VERAPAMIL HYDROCHLORIDE [USP MONOGRAPH]', '( inverted question mark)-Verapamil hydrochloride', 'VERAPAMIL HYDROCHLORIDE COMPONENT OF TARKA', 'VERAPAMILI HYDROCHLORIDUM [WHO-IP LATIN]', 'A816666', 'Q-201923', 'SR-01000000050-2', 'SR-01000000050-4', '(+/-)-Verapamil, Hydrochloride - CAS 152-11-4', 'Q27291481', 'SR-01000000050-11', 'Z1557407143', '(+/-)-Verapamil hydrochloride, >=99% (titration), powder', 'Verapamil Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Verapamil hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Verapamil hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile monohydrochloride', '(+/-)-Verapamil hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '2-(3,4-Dimethoxyphenyl)-5-[[2-(3,4-dimethoxyphenyl)-ethyl](methyl)amino]-2-isopropylpentanenitrile hydrochloride', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile hydrochloride', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile hydrochloride', '5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrilehydrochloride', '5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile Hydrochloride', 'alpha-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-alpha-(1-methylethyl) benzeneacetonitrile hydrochloride', 'alpha-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile hydrochloride (1:1)', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, MONOHYDROCHLORIDE, (+/-)-', 'Benzeneacetonitrile,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)-, monohydrochloride', '(±)-Verapamil (hydrochloride); CP-16533-1 (hydrochloride)', 'VERAPAMIL', 'Verapamil (hydrochloride)', '152-11-4']	454.283158	3.1340200000000014	positive	mcebio	pluskal_mce_1D1_D15_id
DTDSAWVUFPGDMX-UHFFFAOYSA-N	DTDSAWVUFPGDMX	CCC(C)(C)C(=O)OC1=C(c2c(Cl)cc(Cl)cc2)C(=O)OC12CCCCC2	CCC(C)(C)C(=O)OC1=C(c2c(Cl)cc(Cl)cc2)C(=O)OC12CCCCC2	spirodiclofen	['spirodiclofen', '148477-71-8', 'Envidor', 'Spirodiclofen [ISO]', '[3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate', '3X7G31F5MX', 'DTXSID6034928', 'CHEBI:38639', 'BAJ2740', 'BAJ-2740', '3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate', 'Spirodiclofen 1000 microg/mL in Acetone', 'Spirodiclofen 10 microg/mL in Cyclohexane', 'UNII-3X7G31F5MX', 'HSDB 7940', '3-(2,4-DICHLOROPHENYL)-2-OXO-1-OXASPIRO(4.5)DEC-3-EN-4-YL 2,2-DIMETHYLBUTANOATE', 'BAJ 2740', 'SPIRODICLOFEN [MI]', 'SCHEMBL27234', 'CHEMBL2227839', 'DTXCID201334167', 'BCP21407', 'HY-B0826', 'YFA47771', 'Tox21_301133', 'AKOS015895782', 'CS-5165', '3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl) 2,2-dimethylbutyrate', 'NCGC00182605-01', 'NCGC00255032-01', 'MS-27098', 'CAS-148477-71-8', 'NS00006322', 'Spirodiclofen 100 microg/mL in Acetonitrile', 'C18553', 'G13297', 'Spirodiclofen, PESTANAL(R), analytical standard', 'A808770', 'Q425807', 'J-008475', '3-(2,4-DICHLOROPHENYL)-2-OXO-1-OXASPIRO(4.5)DEC-3-EN-4-YL 2,2-DIMETHYLBUTYRATE', '2,2-dimethylbutanoic acid [2-(3,5-dichlorophenyl)-3-oxo-4-oxaspiro[4.5]dec-1-en-1-yl] ester', 'Butanoic acid, 2,2-dimethyl-, 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro(4.5)dec-3-en-4-yl ester', 'Pesticide7_Spirodiclofen_C21H24Cl2O4_Butanoic acid, 2,2-dimethyl-, 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl ester', 'DTDSAWVUFPGDMX-UHFFFAOYSA-N', 'FT-0631177', 'spirodiclofen', 'Spirodiclofen', '148477-71-8']	410.105165	5.888890000000005	positive	mcebio	pluskal_mce_1D1_D15_id
DXGLGDHPHMLXJC-UHFFFAOYSA-N	DXGLGDHPHMLXJC	COc1cc(O)c(C(=O)c2ccccc2)cc1	COc1cc(O)c(C(=O)c2ccccc2)cc1	oxybenzone	['oxybenzone', '131-57-7', '2-HYDROXY-4-METHOXYBENZOPHENONE', 'Benzophenone-3', '2-Benzoyl-5-methoxyphenol', 'Advastab 45', '(2-hydroxy-4-methoxyphenyl)(phenyl)methanone', '4-Methoxy-2-hydroxybenzophenone', 'Oxybenzon', 'Anuvex', 'Ongrostab HMB', 'Escalol 567', 'Oxibenzona', 'Oxybenzonum', 'Benzophenone 3', 'Chimassorb 90', 'Eusolex 4360', 'Uvinul 9', 'Syntase 62', 'Uvistat 24', 'Cyasorb UV 9', 'Methanone, (2-hydroxy-4-methoxyphenyl)phenyl-', 'Sunscreen UV-15', 'Usaf cy-9', 'Uvinul M40', 'Spectra-sorb UV 9', 'Oxibenzonum', 'NSC-7778', 'Cyasorb UV 9 Light Absorber', 'Oxybenzonum [INN-Latin]', 'UF 3', 'UV 9', '(2-Hydroxy-4-methoxyphenyl)phenylmethanone', 'Oxibenzona [INN-Spanish]', 'Benzophenone, 2-hydroxy-4-methoxy-', '(2-hydroxy-4-methoxyphenyl)-phenylmethanone', 'Tinosorb b 3', '2-hydroxy-4-methoxy benzophenone', 'NCI-C60957', 'Viosorb 110', 'CCRIS 1078', 'CHEBI:34283', 'HSDB 4503', 'UNII-95OOS7VE0Y', 'NSC 7778', 'EINECS 205-031-5', '95OOS7VE0Y', 'Uvinul 40', 'BRN 1913145', 'DTXSID3022405', 'Uvinul M 40', 'AI3-23644', 'NSC7778', 'KAHSCREEN BZ-3', 'MOB', 'CHEMBL1625', 'Oxybenzone [USAN:USP:INN]', 'DTXCID002405', '(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone', '2-hydroxy-4-methoxy-benzophenone', 'EC 205-031-5', 'MFCD00008387', 'NCGC00016394-07', 'CAS-131-57-7', 'SHADE UVAGUARD COMPONENT OXYBENZONE', 'Oxybenzonum (INN-Latin)', 'OXYBENZONE COMPONENT OF SHADE UVAGUARD', 'Oxibenzona (INN-Spanish)', 'OXYBENZONE (MART.)', 'OXYBENZONE [MART.]', 'OXYBENZONE (USP-RS)', 'OXYBENZONE [USP-RS]', 'Oxybenzone (USAN:USP:INN)', 'OXYBENZONE (USP MONOGRAPH)', 'OXYBENZONE [USP MONOGRAPH]', 'SMR000035344', 'SR-01000610567', 'BP-3', 'Neo heliopan BB', 'Bebak Baby Sun', 'Oxybenzonum (Latin)', 'Solaquin (Salt/Mix)', 'Spectrum_001049', 'DuraScreen (Salt/Mix)', 'OXYBENZONE [MI]', 'OXYBENZONE [INN]', 'Prestwick0_000887', 'Prestwick1_000887', 'Prestwick2_000887', 'Prestwick3_000887', 'Spectrum2_001008', 'Spectrum3_000538', 'Spectrum4_000463', 'Spectrum5_001337', 'SUNSCREEN UV 15', 'OXYBENZONE [HSDB]', 'OXYBENZONE [USAN]', 'OXYBENZONE [VANDF]', 'PreSun 15 (Salt/Mix)', 'ADUVEX 24', 'Epitope ID:131795', 'SUMISORB 110', 'WLN: 1OR CQ DVR', 'SEESORB 101', 'OXYBENZONE [WHO-DD]', 'Oprea1_174131', 'SCHEMBL15551', 'BSPBio_000674', 'BSPBio_002155', 'KBioGR_000906', 'KBioSS_001529', 'MLS000039797', 'MLS001055487', 'BIDD:ER0353', 'DivK1c_000184', 'SPECTRUM1500451', '2-HYDROXY-4-METHOXYBENZOPHENONE (OXYBENZONE)', 'SPBio_001135', 'SPBio_002893', 'BENZOPHENONE-3 [INCI]', 'Oxybenzone, analytical standard', 'ASL 24', 'BPBio1_000742', 'BENZOPHENONE-3 [VANDF]', 'OXYBENZONE [ORANGE BOOK]', 'HMS500J06', 'KBio1_000184', 'KBio2_001529', 'KBio2_004097', 'KBio2_006665', 'KBio3_001655', 'NINDS_000184', 'HMS1570B16', 'HMS1920D16', 'HMS2091L16', 'HMS2097B16', 'HMS2424P09', 'HMS3714B16', 'Pharmakon1600-01500451', 'BCP25880', 'HY-A0067', 'Tox21_110418', 'Tox21_201985', 'Tox21_302852', 'BDBM50253134', 'CCG-40226', 'component of Presun 23 (Salt/Mix)', 'component of Presun 29 (Salt/Mix)', 'component of Presun 30 (Salt/Mix)', 'NSC757260', 's4691', 'AKOS000120532', 'Tox21_110418_1', '2-Hydroxy-4-methoxybenzophenone, 98%', 'CS-3186', 'DB01428', 'NSC-757260', 'IDI1_000184', 'NCGC00016394-01', 'NCGC00016394-02', 'NCGC00016394-03', 'NCGC00016394-04', 'NCGC00016394-05', 'NCGC00016394-06', 'NCGC00016394-08', 'NCGC00016394-10', 'NCGC00065306-03', 'NCGC00065306-04', 'NCGC00065306-05', 'NCGC00065306-06', 'NCGC00256323-01', 'NCGC00259534-01', 'AC-11987', 'AS-13616', 'SBI-0051470.P003', 'AB00052063', 'FT-0612546', 'H0266', 'NS00000222', 'EN300-21523', '(2-hydroxy-4-methoxyphenyl)(phenyl) methanone', 'D05309', 'F81513', 'AB00052063_13', 'A934242', 'AE-848/01549044', 'Q518114', 'Q-200287', 'SR-01000610567-2', 'SR-01000610567-4', 'BRD-K59037100-001-05-5', 'BRD-K59037100-001-09-7', 'component of Caraloe snow & sun lip balm (Salt/Mix)', 'Benzophenone 3;Eusolex-4360;2-Hydroxy-4-methoxybenzone', 'Z104500700', '2-Hydroxy-4-methoxybenzophenone 10 microg/mL in Cyclohexane', 'Oxybenzone, United States Pharmacopeia (USP) Reference Standard', '2-Hydroxy-4-methoxybenzophenone, certified reference material, TraceCERT(R)', '2-Hydroxy-4-methoxybenzophenone,(2-Hydroxy-4-methoxyphenyl)phenylmethanone', 'Oxybenzone, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H', 'Kopben-3', 'ALBB-021277', 'BBL003220', 'STK057962', '1-(cyclopropylcarbonyl)-N-(4-ethoxyphenyl)-3,3-dimethylindoline-5-sulfonamide', 'oxybenzone', 'Oxybenzone', '131-57-7']	228.078644	1.59756	missing	mcebio	pluskal_mce_1D1_D16_id
NRHDGIYFJJUFKN-CQSZACIVSA-N	NRHDGIYFJJUFKN	COc1c(OC)c(OC)c2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1	COc1c(OC)c(OC)c2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2c1	Duocarmycin TM	['Duocarmycin TM', '157922-77-5', '[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone', 'CBI-TMI', 'CHEMBL66051', 'SCHEMBL12596987', '(1S)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1H,2H,3H-benzo[e]indol-5-ol', 'NSC698927', 'AKOS040733042', 'NSC-698927', 'MS-28611', 'HY-107769', 'CS-0029985', 'G14578', 'seco-CBI-TMI', 'Duocarmycin TM', 'Duocarmycin TM', '157922-77-5']	466.12955	1.83879	positive	mcebio	pluskal_mce_1D1_D16_id
KXDSMFBEVSJYRF-UHFFFAOYSA-N	KXDSMFBEVSJYRF	COc1ncc(C(N)=O)cc1	COc1ncc(C(N)=O)cc1	6-METHOXYNICOTINAMIDE	['6-METHOXYNICOTINAMIDE', '7150-23-4', 'JBSNF-000088', '6-methoxypyridine-3-carboxamide', 'CHEMBL4206972', '3-Pyridinecarboxamide,6-methoxy-', 'NSC70628', 'SCHEMBL71905', 'JBSNF000088', 'DTXSID30290730', 'JBSNF 000088', 'KXDSMFBEVSJYRF-UHFFFAOYSA-N', 'BCP30144', 'BUTTPARK 182\\12-94', 'EX-A1844', 'BDBM50455095', 'MFCD00229166', 'NSC-70628', 's6779', 'AKOS005363013', 'CS-W000376', 'SB52757', 'JBSNF000088JBSNF 000088', 'AC-36205', 'HY-112584', 'D95562', 'A837215', 'JBSNF 000088; JBSNF000088;JBSNF-000088', 'Z168362614', '6-METHOXYNICOTINAMIDE', 'JBSNF-000088', '7150-23-4']	152.058577	-0.3280200000000002	positive	mcebio	pluskal_mce_1D1_D16_id
ILUKRINUNLAVMH-UHFFFAOYSA-N	ILUKRINUNLAVMH	C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1	C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1	CC-90003	['CC-90003', '1621999-82-3', 'CC90003', 'CID 90331177', 'N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide', 'N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide', 'CHEMBL5183609', 'SCHEMBL15938533', 'ILUKRINUNLAVMH-UHFFFAOYSA-N', 'BDBM351000', 'GLXC-25740', 'BCP23624', 'EX-A4704', 'WPC99982', 'US9796700, Compound I-90', 'NSC808792', 's8801', 'AKOS040741517', 'NSC-808792', 'AC-35715', 'MS-28376', 'HY-112570', 'CC 90003; CC90003', 'CS-0046792', 'DB-101574', 'A16837', 'CC-90003', 'CC-90003', '1621999-82-3']	458.167809	2.597950000000001	both	mcebio	pluskal_mce_1D1_D16_id
DJUOWOXTPXUHDQ-MRVPVSSYSA-N	DJUOWOXTPXUHDQ	NCC1OB(O)c2c(OCCO)ccc(Cl)c21	NC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21	Ganfeborole	"['Ganfeborole', 'GSK3036656', '2131798-12-2', 'UNII-KZ8H57WFC7', 'GSK656', 'GSK070 free base', 'GSK-070 free base', 'GSK-656 free base', 'KZ8H57WFC7', '2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol', 'GSK-3036656 free base', 'Ethanol, 2-(((3S)-3-(aminomethyl)-4-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)oxy)-', 'ganfeborole [INN]', 'CHEMBL4116378', 'GTPL12796', 'GSK 070', 'GLXC-26888', 'GSK 3036656', 'HY-134648', 'CS-0146730', 'C92507', '(3S)-3-(aminomethyl)-4-chloro-7-(2-hydroxyethoxy)- 2,1-benzoxaborol-1(3H)-ol', '2131798-13-3', 'GSK656 HCl', 'P83HS633ZK', 'CHEMBL4082159', 'GSK-070', 'GSK-3036656', '2131798-13-3 (HCl)', 'GSK-656', '(S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol hydrochloride', '2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride', 'Ethanol, 2-(((3S)-3-(aminomethyl)-4-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)oxy)-, hydrochloride (1:1)', 'Ethanol, 2-[[(3S)-3-(aminomethyl)-4-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl]oxy]-, hydrochloride (1:1)', 'GSK656 hydrochloride', 'Ganfeborole hydrochloride', 'Ganfeborole (hydrochloride)', 'UNII-P83HS633ZK', 'GSK 656', 'GLXC-26498', 'BCP29367', 'EX-A3128', 'BDBM50241779', 'AT25063', 'GSK3036656; GSK070 hydrochloride', 'BG168490', 'MS-24206', 'HY-107775', 'CS-0030140', '(S)3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)ol hydrochloride', ""(S)a?-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)a'ol hydrochloride"", 'Ganfeborole', 'GSK656', '2131798-13-3']"	257.062616	-1.0885200000000002	positive	mcebio	pluskal_mce_1D1_D16_id
IGXAOFNNKAUXCJ-CVDCTZTESA-N	IGXAOFNNKAUXCJ	CC1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1CC1CCO1	C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1	GLP-1 receptor agonist 2	['GLP-1 receptor agonist 2', '2230197-64-3', 'GLP-1 receptor agonist-1', '2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyridin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid', 'SCHEMBL20266416', 'BDBM349672', 'AKOS040733261', 'US10208019, Example 1A-19', 'MS-30409', 'HY-112679', 'CS-0062504', 'G16443', '2-{[(2S)-4-{6-[(4-chloro-2-fluorobenzyl)oxy]pyridin-2-yl}-2-methylpiperazin-1-yl]methyl}-1-[(2S)-oxetan-2-ylmethyl]-1H-benzimidazole-6-carboxylic acid', 'GLP-1 receptor agonist 2', 'GLP-1 receptor agonist 2', '2230197-64-3']	579.20486	3.565030000000002	positive	mcebio	pluskal_mce_1D1_D16_id
YCYMCMYLORLIJX-SNVBAGLBSA-N	YCYMCMYLORLIJX	CCCCCCC(CCC)C(=O)O	CCCCCC[C@@H](CCC)C(=O)O	Arundic acid	['Arundic acid', '185517-21-9', '(R)-2-PROPYLOCTANOIC ACID', '(2R)-2-Propyloctanoic acid', 'R-(-)-Arundic Acid', 'Cereact', 'Proglia', 'ONO 2506', 'ONO-2506', 'Arundic acid [INN]', 'MK-0724', 'ONO-2506PO', 'F2628ZD0FO', 'DTXSID5048841', 'MK0724', 'NCGC00183861-01', 'Acide arundique', 'Acido arzndico', 'Acidum arundicum', 'Arocyte', 'Acide arundique [INN-French]', 'Acidum arundicum [INN-Latin]', '(R)-(-)-2-Propyloctanoic Acid', 'Arundic acid (JAN/INN)', 'UNII-F2628ZD0FO', 'arundic-acid', 'Acido arzndico [INN-Spanish]', 'MK 0724', 'ARUNDIC ACID [JAN]', 'SCHEMBL4365', 'ARUNDIC ACID [WHO-DD]', 'CHEMBL3187683', 'DTXCID8028767', 'YCYMCMYLORLIJX-SNVBAGLBSA-N', 'Tox21_113324', 'MFCD08458423', '(R)-2-Propyloctanoic acidONO 2506', 'AKOS006289476', 'DB05343', 'AS-58654', 'HY-107661', 'CAS-185517-21-9', 'CS-0029108', 'NS00069018', 'D06296', 'J-011902', 'Q27095584', 'ONO-2506; (R)-2-Propyloctanoic acid', 'Arundic acid', 'Arundic Acid', '185517-21-9']	186.16198	3.4577000000000018	missing	mcebio	pluskal_mce_1D1_D16_id
RUQGCDMXFBOTMW-UHFFFAOYSA-N	RUQGCDMXFBOTMW	O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1	O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1	7733-96-2	['7733-96-2', 'HC-056456', '[5-oxido-4-(thiophene-2-carbonyl)-1,2,5-oxadiazol-5-ium-3-yl]-thiophen-2-ylmethanone', '3,4-bis(2-thienoyl)-1,2,5-oxadiazole-N-oxide', 'HC056456', 'SMR000034137', 'MLS000079823', 'Methanone, (2-oxido-1,2,5-oxadiazole-3,4-diyl)bis[2-thienyl-', 'bis[(thiophen-2-yl)carbonyl]-1,2,5-oxadiazol-2-ium-2-olate', 'HC-056456 (Synonyms: 3,4-Bis(2-thienoyl)-1,2,5-oxadiazole-N-oxide)', 'regid856726', 'CHEMBL570345', 'cid_573747', 'GTPL4212', 'IFLab1_001088', 'SCHEMBL4792747', 'BDBM35361', 'DTXSID10341537', '3,4-bis(2-thienylcarbonyl)-1,2,5-oxadiazol-2-ium-2-olate', 'GLXC-26667', 'HMS1415B10', 'HMS1608P04', 'HMS2350J17', 'BCP29452', 'AKOS001600584', 'IDI1_008955', 'NCGC00071855-02', 'NCGC00071855-03', 'MS-24426', 'HC 056456', 'HY-112729', 'CS-0062992', 'EU-0035571', 'HC 056456; HC056456', 'Q27077970', '[5-oxido-4-(2-thenoyl)furazan-5-ium-3-yl]-(2-thienyl)methanone', '(2-Oxo-1,2,5lambda~5~-oxadiazole-3,4-diyl)bis[(thiophen-2-yl)methanone]', '(5-oxidanidyl-4-thiophen-2-ylcarbonyl-1,2,5-oxadiazol-5-ium-3-yl)-thiophen-2-yl-methanone', '[5-oxido-4-[oxo(thiophen-2-yl)methyl]-1,2,5-oxadiazol-5-ium-3-yl]-thiophen-2-ylmethanone', '3,4-Bis(2-thenoyl)furazan 2-oxide', 'C12H6N2O4S2', 'STK870376', '3,4-bis(2-thienylcarbonyl)-1,2,5-oxadiazol-5-ium-5-olate', '(2-oxido-1,2,5-oxadiazole-3,4-diyl)bis(thiophen-2-ylmethanone)', '7733-96-2', 'HC-056456', '7733-96-2']	305.976899	1.67416	missing	mcebio	pluskal_mce_1D1_D16_id
ISPYNXGXZRLLHM-OWOJBTEDSA-N	ISPYNXGXZRLLHM	FC(F)(F)c1ccc(C=Cc2cc(Cl)cc(Cl)c2)cc1	FC(F)(F)c1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1	688348-33-6	['688348-33-6', 'CAY10465', 'CAY 10465', '1,3-dichloro-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene', '1,3-dichloro-5-[(1E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-benzene', 'trans-Stilbene Derivative, 4i', 'CHEMBL179510', 'SCHEMBL6464457', 'SCHEMBL6470720', 'BDBM23936', 'ISPYNXGXZRLLHM-OWOJBTEDSA-N', 'HMS3649L18', 'AKOS027307754', 'MS-24677', 'HY-112627', 'CS-0058607', 'S0154', 'G13429', 'SR-01000946738', '1,3-Dichloro-5-(4-(trifluoromethyl)styryl)benzene', 'SR-01000946738-1', 'CAY10465 Exclusive', '688348-33-6', 'CAY 10465', '688348-33-6']	316.00334	6.018470000000002	missing	mcebio	pluskal_mce_1D1_D16_id
PTYGDEXEGLDNAZ-UHFFFAOYSA-N	PTYGDEXEGLDNAZ	CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2	CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2	Acoziborole	['Acoziborole', '1266084-51-8', 'SCYX-7158', '4-fluoro-N-(1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)-2-(trifluoromethyl)benzamide', '2IOR2OO3GW', '4-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide', '4-Fluoro-N-(1-hydroxy-3,3-dimethyl-1,3-dihydro-benzo(C)(1),(2)oxaborol-6-yl-2-trifluoromethyl benzamide', 'Benzamide, N-(1,3-dihydro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-fluoro-2-(trifluoromethyl)-', 'UNII-2IOR2OO3GW', 'ACOZIBOROLE [INN]', 'ACOZIBOROLE [WHO-DD]', 'SCHEMBL1164186', 'CHEMBL2347704', 'SCTX-7158', 'CHEBI:183111', 'DTXSID301336035', 'AN5568', 'AKOS037644970', 'DB13086', 'AC-36374', 'AS-55745', 'HY-19910', 'CS-0016944', 'NS00073588', 'W19688', 'A937430', 'Q27254793', '4-luoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(triluoromethyl)benzamide', '4-fluoro-N-(1-hydroxy-3,3-dimethyl-1,3-dihydro-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide', '4-fluoro-N-(1-hydroxy-3,3-dimethyl-1,3-dihydro-benzo[c][1,2]oxaborol-6-yl)-2-trifluoromethyl benzamide', 'MFCD30532746', 'J3.511.276F', 'N-(1,3-Dihydro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-fluoro-2-(trifluoromethyl)benzamide', 'SCYX-7158; AN5568', 'Acoziborole', 'Acoziborole', '1266084-51-8']	367.100287	2.5048600000000008	both	mcebio	pluskal_mce_1D1_D16_id
YBXRSCXGRPSTMW-CYBMUJFWSA-N	YBXRSCXGRPSTMW	CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1	C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1	1876467-74-1	['1876467-74-1', 'BAY-1895344', 'elimusertib', 'BAY 1895344', '7N13IK9LNH', 'BAY1895344', 'BAY-1895344 HCl', '(R)-3-methyl-4-(4-(1-methyl-1H-pyrazol-5-yl)-8-(1H-pyrazol-3-yl)-1,7-naphthyridin-2-yl)morpholine', 'UNII-7N13IK9LNH', '(3R)-3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine', '(R)-3-methyl-4-(4-(1-methyl-1H-pyrazol-5-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl)morpholine', 'ELIMUSERTIB [INN]', 'ELIMUSERTIB [WHO-DD]', 'CHEMBL4647810', 'SCHEMBL17501318', 'SCHEMBL21756640', 'GTPL10354', 'Elimusertib (BAY-1895344)', 'EX-A1662', 'NSC800525', 'NSC817275', 's9864', 'AKOS032953592', 'NSC-800525', 'NSC-817275', 'AC-30337', 'BB178556', 'BS-15734', 'HY-101566', 'CS-0021722', 'A903444', '1,7-NAPHTHYRIDINE, 2-((3R)-3-METHYL-4-MORPHOLINYL)-4-(1-METHYL-1H-PYRAZOL-5-YL)-8-(1H-PYRAZOL-3-YL)-', 'Elimusertib (hydrochloride)', 'BAY-1895344 hydrochloride', 'BAY1895344 HCl', '1876467-74-1(free base)', 's8666', 'CCG-268786', 'CS-7574', 'HY-101566A', 'MS-27110', 'BAY-1895344 hydrochloride (1876467-74-1 free base)', 'BAY 1895344 (hydrochloride)', '1876467-74-1', 'Elimusertib (hydrochloride)', None]	375.180758	1.07643	positive	mcebio	pluskal_mce_1D1_D17_id
ZXJJBDHPUHUUHD-UHFFFAOYSA-N	ZXJJBDHPUHUUHD	COc1ccc(-c2cc(=O)c3c(cc(OC)cc3OC)o2)cc1	COc1ccc(-c2cc(=O)c3c(cc(OC)cc3OC)o2)cc1	4',5,7-Trimethoxyflavone	"[""4',5,7-Trimethoxyflavone"", '5631-70-9', 'Apigenin trimethyl ether', 'Trimethylapigenin', ""5,7,4'-Trimethoxyflavone"", ""5,7,4'-Trimethylapigenin"", '5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one', '5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one', 'Tri-O-methylapigenin', ""4',5,7-Trimethyl-apigenin"", 'F50JU8E74U', ""5,?7,?4'-?Trimethoxyflavone"", ""Apigenin 5,7,4'-trimethyl ether"", '4H-1-Benzopyran-4-one, 5,7-dimethoxy-2-(4-methoxyphenyl)-', '5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-1-benzenopyran-4-one', 'UNII-F50JU8E74U', 'Trimethylapogamin', ""Flavone, 4',5,7-trimethoxy-"", 'Apigenin, trimethyl ether', 'Spectrum2_000471', 'Spectrum3_001138', 'Spectrum4_001985', 'Spectrum5_001684', ""5,7,4'-rimethoxyflavone"", ""4',5,7-trimethoxy-flavone"", 'Oprea1_073610', 'BSPBio_002635', 'KBioGR_002516', '5,7-dimethoxy-2-(4-methoxy-phenyl)-chromen-4-one', 'SPBio_000602', 'SCHEMBL1421585', 'CHEMBL1087720', 'KBio3_002135', 'DTXSID10204855', 'CHEBI:174981', '5,7,4;-TRIMETHOXYFLAVONE', 'HY-N6818', 'BDBM50420211', 'CCG-39959', 'LMPK12111071', 'MFCD00017636', 'AKOS024287224', 'NCGC00178563-01', 'AC-34786', 'MS-24548', 'DB-052890', 'CS-0100228', 'S0913', 'E88583', 'A830998', 'BRD-K68806283-001-02-8', 'Q27277645', '5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one #', '5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one', '4H-1-Benzenopyran-4-one, 5,7-dimethoxy-2-(4-methoxyphenyl)-', 'FT-0635792', ""5,\u200b7,\u200b4'-\u200bTrimethoxyflavone"", ""4',5,7-Trimethoxyflavone"", ""5,\u200b7,\u200b4'-\u200bTrimethoxyflavone"", '5631-70-9']"	312.099774	2.19002	positive	mcebio	pluskal_mce_1D1_D17_id
PEYKZRBIPFMGGG-RMQOEOBNSA-N	PEYKZRBIPFMGGG	O=CC(O)C(O)C(CO)OC1OCC(OC2OCC(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O	O=C[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	Xylopentaose	['Xylopentaose', 'HY-N6839', 'AKOS037515368', 'AS-82973', 'PD125108', 'CS-0100258', 'G13333', '(2R,3R,4R)-4-(((2S,3R,4R,5R)-5-(((2S,3R,4R,5R)-5-(((2S,3R,4R,5R)-3,4-Dihydroxy-5-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-2,3,5-trihydroxypentanal', '(2R,3R,4R)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,3,5-trihydroxypentanal', '49694-20-4', '1,4-b-D-Xylopentaose', 'Xylopentaose', '1,4-b-D-Xylopentaose', '49694-20-4']	678.221858	-8.886500000000009	missing	mcebio	pluskal_mce_1D1_D17_id
KQPYUDDGWXQXHS-UHFFFAOYSA-N	KQPYUDDGWXQXHS	O=C1C=CC(=O)c2c1cccc2O	O=C1C=CC(=O)c2c1cccc2O	juglone	['juglone', '481-39-0', '5-Hydroxy-1,4-naphthoquinone', '5-Hydroxy-1,4-naphthalenedione', '5-Hydroxynaphthalene-1,4-dione', 'Regianin', 'Nucin', 'Juglon', 'Akhnot', 'Yuglon', 'C.I. Natural Brown 7', '8-Hydroxy-1,4-naphthoquinone', '5-Hydroxynaphthoquinone', '1,4-NAPHTHALENEDIONE, 5-HYDROXY-', '5-Hydroxy-p-naphthoquinone', 'C.I. 75500', '1,4-Naphthoquinone, 5-hydroxy-', 'Juglane', 'Jugnlon', 'Iuglon', '1,4-Naphthoquinone, 8-hydroxy-', '5-Hydroxy-1,4-naphthosemiquinone', '5-Hydroxy-1,4-naftochinon', 'NSC 153189', 'NSC 622948', '5-hydroxy-1,4-dihydronaphthalene-1,4-dione', 'MFCD00001684', 'CHEMBL43612', 'W6Q80SK9L6', '5-Hydroxy-[1,4]Naphthoquinone', '8-Hydroxy-1,4-naphthalenedione', 'CHEBI:15794', 'NCI 2323', 'NSC34266', 'NSC153189', 'NSC622948', 'NSC-153189', 'NSC-622948', '1, 8-hydroxy-', 'WLN: L66 BV EVJ GQ', 'Caswell No. 515AA', 'CCRIS 5423', 'EINECS 207-567-5', '5-Hydroxy-1,4-naftochinon [Czech]', 'JUGLONE CRYSTALLIZED', 'BRN 1909764', 'UNII-W6Q80SK9L6', 'Antibiotic PD7', '481-13-0', 'Spectrum_000415', '3b7j', 'JUGLONE [MI]', 'Spectrum2_000778', 'Spectrum3_001228', 'Spectrum4_001769', 'Spectrum5_000357', '5-HNQ', 'SCHEMBL34185', 'BSPBio_001157', 'BSPBio_002676', 'KBioGR_000497', 'KBioGR_002257', 'KBioGR_002470', 'KBioSS_000497', 'KBioSS_000895', 'KBioSS_002477', 'SPECTRUM300038', '4-08-00-02368 (Beilstein Handbook Reference)', 'DivK1c_001026', 'SPBio_000856', '-Hydroxy-1,4-naphthalenedione', 'DTXSID0031504', 'BDBM24777', 'HMS503M13', 'KBio1_001026', 'KBio2_000497', 'KBio2_000895', 'KBio2_002470', 'KBio2_003065', 'KBio2_003463', 'KBio2_005038', 'KBio2_005633', 'KBio2_006031', 'KBio2_007606', 'KBio3_000913', 'KBio3_000914', 'KBio3_002176', 'KBio3_002948', '5-hydroxy-naphthalene-1,4-dione', 'cMAP_000058', 'NINDS_001026', 'Bio1_000441', 'Bio1_000930', 'Bio1_001419', 'Bio2_000409', 'Bio2_000889', 'HMS1362I19', 'HMS1792I19', 'HMS1923G07', 'HMS1990I19', 'HMS3403I19', 'Juglone - CAS 481-39-0', '5-hydroxy-1,4-naphthoquinone, 4', 'HY-N6949', 'CCG-40256', 'NSC-34266', 's5512', 'ZB1862', '5-Hydroxy-1,4-naphthoquinone, 97%', 'AKOS001576598', '5-Hydroxy-1,4-naphthalenedione, 9CI', 'CS-W017516', 'SDCCGMLS-0066542.P001', 'IDI1_001026', 'IDI1_002164', 'SMP1_000168', 'NCGC00095247-01', 'NCGC00095247-02', 'NCGC00095247-03', 'NCGC00095247-04', 'NCGC00095247-05', 'CI 75500', 'CI-75500', 'SY051453', '5-Hydroxy-1,4-naphthalenedione(Juglone)?', '1,4-dihydro-1,4-dioxo-5-hydroxynaphthalene', 'AM20040546', 'FT-0627559', 'H0286', 'NS00021169', 'C03840', 'EN300-160375', 'F17689', 'A827478', 'A936425', 'Q900912', 'SR-05000002406', 'J-650071', 'Q-100522', 'SR-05000002406-1', 'F0451-0746', 'InChI=1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12', 'DB-005382', 'juglone', 'Juglone', '481-39-0']	174.031694	0.7555700000000001	missing	mcebio	pluskal_mce_1D1_D17_id
DHJXZSFKLJCHLH-KYSNEVMMSA-N	DHJXZSFKLJCHLH	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14	CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O	Benzoylaconine	['Benzoylaconine', '466-24-0', '14-Benzoylaconine', 'Picraconitine', '[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate', 'Benzoylaconitine', 'aconine 14-benzoate', 'aconine benzoate', '14-O-benzoylaconine', 'SCHEMBL2977326', 'CHEMBL2062825', 'CHEBI:132633', '1ST40293', 'NS00094333', '(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate', '(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ETHYL-5,7,8,14-TETRAHYDROXY-6,16,18-TRIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECAN-4-YL BENZOATE', '20-ethyl-3alpha,8,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl benzoate', 'Isaconitine; Pikraconitin', 'Benzoylaconine', 'Benzoylaconine', '466-24-0']	603.304347	0.0225900000000043	positive	mcebio	pluskal_mce_1D1_D17_id
DVGGLGXQSFURLP-VWMSDXGPSA-N	DVGGLGXQSFURLP	O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	Tiliroside	"['Tiliroside', '20316-62-5', 'Tribuloside', 'Trans-Tiliroside', '22153-44-2', '15M04TXR9M', 'CHEMBL266564', '[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate', 'CHEBI:80944', ""2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one"", '((2R,3S,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl (E)-3-(4-hydroxyphenyl)acrylate', '((2R,3S,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate', '[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate', 'UNII-15M04TXR9M', 'Potengriffioside A', ""6''-O-trans-p-Coumaroylastragalin"", 'RONACARE TILIROSIDE', 'TILIROSIDE [INCI]', 'SCHEMBL23597', 'Tiliroside, analytical standard', 'MEGxp0_000169', 'DVGGLGXQSFURLP-VWMSDXGPSA-N', 'DTXSID601021936', 'GLXC-13144', 'Kaempferol-3-(p-coumaryl)glucoside', 'HY-N2443', 'BDBM50241244', 'MFCD00017454', 'AKOS015896718', 'NCGC00163634-01', ""ASTRAGALIN-6''-TRANS-P-COUMARATE"", 'MS-30569', 'CS-0022668', 'NS00097257', 'kaempferol 3-O-(6""-O-p-coumaroyl)-glucoside', 'C17140', 'A814433', 'Q-100248', ""KAEMPFEROL 3-O-(6''-O-P-COUMAROYL)GLUCOSIDE"", 'Q23418844', 'kaempferol-3-beta-D-(6-O-trans-p-coumaroyl)glucopyranoside', 'Kaempferol-3-O-(6-O-trans-p-coumaroyl)-.beta.-glucopyranoside', ""kaempferol-3-O-beta-D-(6''-(E)-p-coumaroyl)-glucopyranoside"", '3-O-KAEMPFEROL 6-O-(TRANS-P-COUMAROYL)-.BETA.-D-GLUCOPYRANOSIDE', ""kaempferol 3-O-(6'''' ''''-O-E-p-coumaroyl)-beta-D-glucopyranoside"", ""KAEMPFEROL 3-O-(6''-O-(E)-P-COUMAROYL)-.BETA.-D-GLUCOPYRANOSIDE"", 'KAEMPFEROL 3-O-.BETA.-D-(6-O-TRANS-P-COUMAROYL)GLUCOPYRANOSIDE', 'KAEMPFEROL-3-O(-6-O-TRANS-P-COUMAROYL-.BETA.-GLUCOPYRANOSIDE', ""KAEMPFEROL 3-O-(6''-O-(TRANS-P-COUMAROYL))-.BETA.-D-GLUCOPYRANOSIDE"", '(E)-((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate', '(E)-((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate', ""2-PROPENOIC ACID, 3-(4-HYDROXYPHENYL)-, 6'-ESTER WITH 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, (E)-"", '4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-((6-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-.beta.-D-glucopyranosyl]oxy]-', '5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4E-1-benzopyran-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside', 'Tiliroside', 'Tiliroside', '20316-62-5']"	594.137341	-0.54991	missing	mcebio	pluskal_mce_1D1_D17_id
WTFFYZGCISALRI-UHFFFAOYSA-N	WTFFYZGCISALRI	CCCCn1c(=O)sn(CC)c1=O	CCCCn1c(=O)sn(CC)c1=O	CCG 203769	['CCG 203769', '410074-60-1', '4-butyl-2-ethyl-1,2,4-thiadiazolidine-3,5-dione', 'RGS4 inhibitor 11b', 'Thiadiazolidinone (TDZD) deriv. 6', 'CHEMBL24773', 'BDBM7779', 'GTPL8033', 'SCHEMBL13517142', 'EX-A8356', 'HY-U00431', 'AKOS040732737', 'AC-37133', 'MS-23096', 'CS-0035365', 'D86281', '2-ethyl-4-butyl-1,2,4-thiadiazolidine-3,5-dione', '4-n-Butyl-2-ethyl-1,2,4-thiadiazolidine-3,5-dione', 'Q27088544', 'CCG 203769', 'CCG 203769', '410074-60-1']	202.077599	2.691280000000001	missing	mcebio	pluskal_mce_1D1_D17_id
ZRPZPNYZFSJUPA-UHFFFAOYSA-N	ZRPZPNYZFSJUPA	C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1	C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1	ARS-1620	['ARS-1620', '1698055-85-4', 'ARS-1323', 'ARS-1630', '1698024-73-5', '1698055-86-5', '(S)-1-(4-(6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one', '1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one', 'ARS1620', 'CHEMBL4214264', '1-(4-(6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one', '1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}prop-2-en-1-one', 'SCHEMBL16637284', 'GTPL10383', 'ARS1323', 'CHEBI:193597', 'ZRPZPNYZFSJUPA-UHFFFAOYSA-N', 'GLXC-26426', 'AMY16838', 'ARS 1323', 'ARS 1620', 'BCP29127', 'EX-A2714', 'EX-A2836', 'EX-A2837', 'YSC02473', 'YSC05586', 'ARS-1323?', 'BDBM50459706', 'HY-U00416', 'HY-U00417', 'NSC812172', 's8707', 'AKOS037648780', 'example 227 [US9840516B2]', 'NSC-812172', 'SB23244', 'AC-31602', 'AC-31607', 'AC-31608', 'BS-15572', 'SY235586', 'CS-0035015', 'CS-0035117', '(R)-1-(4-(6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one', '(S)-1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-quinazolinyl]-1-piperazinyl]-2-propen-1-one', '1-[4-[(7S)-6-chloro-8-fluoro-7-[(1S)-2-fluoro-6-hydroxyphenyl]-4-quinazolinyl]-1-piperazinyl]-2-propen-1-one', '1-{4-[(7Sa)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}prop-2-en-1-one', 'A16809', '(6E)-6-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)-1H-quinazolin-7-ylidene]-5-fluorocyclohexa-2,4-dien-1-one', 'ARS-1620', 'ARS-1323', '1698024-73-5']	430.10081	2.11714	positive	mcebio	pluskal_mce_1D1_D17_id
SLJTWDNVZKIDAU-SVAFSPIFSA-N	SLJTWDNVZKIDAU	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	Betulonic acid	['Betulonic acid', '4481-62-3', 'Liquidambaric acid', 'Betunolic Acid', 'Betulonicacid', 'Lup-20(29)-en-28-oic acid, 3-oxo-', '7C1UV6ITF5', '3-Oxolup-20(29)-en-28-oic acid', '(+)-Betulonic Acid', 'LIQUIDAMBRONIC ACID', 'UNII-7C1UV6ITF5', '3-OXOBETULINIC ACID', 'CHEMBL431525', 'BETULONIC ACID, (+)-', 'MJ-347-RS', 'NSC 152534', 'NSC-152534', 'LUP-20(30)-EN-28-OIC ACID, 3-OXO-', '(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3AS,5AR,5BR,7AR,11AR,11BR,13AR,13BR)-5A,5B,8,8,11A-PENTAMETHYL-9-OXO-1-(PROP-1-EN-2-YL)-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID', 'Betunolic acid;Liquidambaric acid;(+)-Betulonic acid', 'SCHEMBL210119', '3-Deoxy-3-oxo-betulinic acid', 'CHEBI:149955', 'SLJTWDNVZKIDAU-SVAFSPIFSA-N', 'HY-N1451', 'BDBM50240499', 'MFCD08459607', 's3900', 'AKOS015896781', '3-Oxo-20(29)-lupen-28-oic acid', 'CCG-269283', 'CS-5794', '(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', 'AC-33968', 'AS-56460', 'B6085', 'A827509', 'Q-100485', '(1R,3aS,5aR,5bR,11aR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-icosahydro-cyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,11aR,11bR,13 aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-eicosahydro-cyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-icosahydro-cyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxidanylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', '5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', 'Betunolic acid; Liquidambaric acid; (+)-Betulonic acid', 'Betulonic acid', 'Betulonic acid', '4481-62-3']	454.344695	7.297700000000009	missing	mcebio	pluskal_mce_1D1_D17_id
IOUVKUPGCMBWBT-QNDFHXLGSA-N	IOUVKUPGCMBWBT	O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O	O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Phlorizin	"['Phlorizin', 'Phloridzin', '60-81-1', 'Phlorhizin', 'Phlorizoside', 'Floridzin', 'Phlorrhizin', ""Phloretin 2'-glucoside"", 'Phloridzinum', 'Phloridzosid', 'Phlorrhizen', 'Phlorizine', ""Phloretin-2'-O-beta-glucoside"", 'AI3-19835', 'NSC 2833', 'EINECS 200-487-1', 'UNII-CU9S17279X', 'CHEBI:8113', 'CU9S17279X', 'NSC-2833', 'Phloridzin dihydrate', ""phloretin 2'-O-glucoside"", '1-(2,4-dihydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(4-hydroxyphenyl)propan-1-one', '7061-54-3', ""Phloretin-2'-beta-glucoside"", '1-[2-(beta-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone', 'CHEMBL245067', 'DTXSID3075339', ""Phloretin-2'-O-.beta.-glucoside"", ""2'-(beta-D-Glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone"", '1-Propanone, 1-(2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-', '1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one', 'Phlorizin (dihydrate)', '1-Propanone,1-[2-(b-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-', '1-Propanone, 1-[2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-', ""2'-(.beta.-D-glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone"", '1-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one', ""Phloretin-2'-O-glucoside"", 'SR-01000781913', 'Lopin', '1-Propanone, 1-[2-(.beta.-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-', 'Phloridzin Phenolic', 'O-glucoside, 1', 'Phloridzin1535', '1-PROPANONE, 1-(2-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,6-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-', 'Phlorizin (Phloridzin)', 'Spectrum_001291', 'PHLORIDZIN [MI]', 'SpecPlus_000325', 'Spectrum2_000701', 'Spectrum3_001227', 'Spectrum4_001651', 'Spectrum5_000521', 'PHLORIDZIN [INCI]', 'PHLORIDZINUM [HPUS]', 'PHLORIDZIN [WHO-DD]', 'SCHEMBL17290', 'BSPBio_002674', 'KBioGR_002141', 'KBioSS_001771', 'SPECTRUM300547', 'JMC511145 Compound 1', 'DivK1c_006421', 'SPBio_000881', 'GTPL4757', 'DTXCID1042738', 'BDBM20875', 'KBio1_001365', 'KBio2_001771', 'KBio2_004339', 'KBio2_006907', 'KBio3_002174', 'HMS2090P10', ""Phloretin 2'-ss-D-glucopyranoside"", 'HY-N0143', 'CCG-38341', 's2343', '4,6-dihydroxy-2-(beta-D-glucosido)-beta-(p-hydroxyphenyl)propiophenone', 'AKOS015920054', 'AC-7976', 'CS-2013', 'SDCCGMLS-0066626.P001', 'NCGC00142423-01', 'NCGC00142423-02', 'NCGC00142423-06', '1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one', '1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one', '1-{6-[(2S,4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yloxy)]-2,4-dihydroxyphenyl}-3-(4-hydroxyphenyl)propan-1-one', '1ST40016', 'AS-15724', 'NS00002475', 'P0248', 'C01604', 'A836937', 'A868885', 'Q413105', 'Q-100699', 'SR-01000781913-2', 'SR-01000781913-4', 'SR-01000781913-5', 'BRD-K73756878-001-02-9', '1-[2-(.beta.-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone', '1-[2-(ss-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone', '3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside', '1-(2,4-dihydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)-3-(4-hydroxyphenyl)propan-1-one', '1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one dihydrate;Phlorizin dihydrate', '112318-65-7', 'LN9', 'Phlorizin hydrate', 'ACT03316', '1-[2-(?-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone', 'Floridzin; NSC 2833', 'Phlorizin', 'Phlorizin', '60-81-1']"	436.136947	-2.1614599999999995	negative	mcebio	pluskal_mce_1D1_D18_id
PEYUIKBAABKQKQ-AFHBHXEDSA-N	PEYUIKBAABKQKQ	c1cc2c(cc1C1OCC3C(c4cc5c(cc4)OCO5)OCC13)OCO2	c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1cc3c(cc1)OCO3)OCO2	sesamin	"['sesamin', '607-80-7', 'Fagarol', 'Sezamin', '(+)-Sesamin', 'D-(+)-Sesamin', 'd-Sesamin', 'Asarinin', 'Episesamin', 'pseudocubebin', '(+/-)-Sesamin', 'Sesamin dl-form [MI]', 'CHEBI:66470', 'Sesamin, (+/-)-', 'NSC 36403', '(+)-Segamin', 'UNII-S7946O4P76', 'AI3-00811', 'S7946O4P76', 'FY3S29JVC9', '81602-22-4', 'MFCD00216134', 'NSC-36403', '1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4-(methylenedioxy)phenyl)-, (1S,3aR,4S,6aR)-', '5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole', 'PSEUDO CUBEBIN', 'Sesamin, (+)-', ""1,3-Benzodioxole, 5,5'-((1R,3as,4R,6as)-tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, rel-"", ""1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1S-(1alpha,3a alpha,4alpha,6a alpha))-"", 'l-sesamin', '(1S,3aR,4S,6aR)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan', ""5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-1,3-BENZODIOXOLE"", 'TETRAHYDRO-1,4-BIS(3,4-(METHYLENEDIOXY)PHENYL)-1H,3H-FURO(3,4-C)FURAN', 'SMR000445559', 'SR-01000777562', 'UNII-FY3S29JVC9', ""5,5'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diylbis(1,3-benzodioxole)"", ""5,5'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxole)"", 'Sesamin (Fagarol)', '5-[(3S,3aR,6S,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole', 'Sesamin,(S)', ""Rel-(7S,7'S8R,8'R)-Sesamin"", 'SESAMIN D-FORM', 'SESAMIN [MI]', 'SESAMIN [WHO-DD]', 'Sesamin, analytical standard', 'SCHEMBL94517', 'SESAMIN D-FORM [MI]', 'MLS000728578', 'MLS002473316', 'CHEMBL252915', 'Sesamin, >=95%, crystalline', 'Sesamin, >=98% (HPLC)', 'ACon0_000323', 'ACon1_002421', 'GTPL11372', 'PEYUIKBAABKQKQ-AFHBHXEDSA-N', 'DTXSID301030528', 'HMS2232F11', 'HY-N0121', 'BDBM50542904', 's2392', 'AKOS022168195', '1ST5401', 'CCG-268081', '(1S,3aR,4S,6aR)-1,4-bis(benzo[d][1,3]dioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan', 'dioxol-5-yl)hexahydrofuro[3,4-c]furan', 'NCGC00169864-01', 'NCGC00169864-02', ""1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-"", ""1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-(+/-)-"", ""1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, (1S,3aR,4S,6aR)-"", 'AS-13527', ""REL-(7S,7'S,8R,8'R)-SESAMIN"", 'CS-0007831', 'NS00096653', 'SesaminSezamin; (+)-Sesamin; D-(+)-Sesamin', '(1S,3aR,4S,6aR)-1,4-di(benzo[d][1,3]', 'A832882', 'Q-100697', 'Q3511416', 'SR-01000777562-3', 'SR-01000777562-4', '(1S,3aR,4S,6aR)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan', ""5,5'-(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxol)"", ""1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-"", ""1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-(+/-)-"", ""1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1S-(1.ALPHA.,3A .ALPHA.,4.ALPHA.,6A .ALPHA.))-"", 'Fsesamin', 'Sesamin - Fagarol', 'sesamin', 'Sesamin', '607-80-7']"	354.110338	1.2601399999999998	missing	mcebio	pluskal_mce_1D1_D18_id
YMWRMAOPKNYHMZ-LLVTZOIGSA-N	YMWRMAOPKNYHMZ	CC1OC(OCC2OC(OCCc3cc(O)c(O)cc3)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	POLIUMOSIDE	['POLIUMOSIDE', '94079-81-9', 'CHEMBL499145', '[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', '2-(3,4-DIHYDROXYPHENYL)ETHYL 3-O,6-O-BIS(ALPHA-L-RHAMNOPYRANOSYL)-4-O-[(E)-3-(3,4-DIHYDROXYPHENYL)PROPENOYL]-BETA-D-GLUCOPYRANOSIDE', 'MEGxp0_000660', 'ACon1_000683', 'DTXSID001319107', 'BDBM50241873', 's1074', 'AKOS030527024', 'NCGC00169461-01', 'Q-100959', '3,4-Dihydroxyphenethyl 3-O,6-O-di-alpha-L-rhamnopyranosyl-4-O-[3-(3,4-dihydroxyphenyl)propenoyl]-beta-D-glucopyranoside', 'POLIUMOSIDE', 'Poliumoside', '94079-81-9']	770.263329	-4.12315999999999	both	mcebio	pluskal_mce_1D1_D18_id
GCEGUTHXMYHGKF-XYOKQWHBSA-N	GCEGUTHXMYHGKF	COc1ccc(C=CC(=O)c2c(O)cc(OC)c(CC=C(C)C)c2)cc1	COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(CC=C(C)C)c2)cc1	SCHEMBL26679522	"['SCHEMBL26679522', 'CHEBI:85123', 'LMPK12120047', ""2'-hydroxy-5'-prenyl-4,4'-dimethoxychalcone"", 'Q27158340', '(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one', ""(E)-2'-Hydroxy-4,4'-dimethoxy-5'-(3-methyl-2-butenyl)chalcone"", '20784-60-5', ""4'-O-Methylbavachalcone"", 'SCHEMBL26679522', ""4'-O-Methylbavachalcone"", '20784-60-5']"	352.167459	3.2628400000000024	missing	mcebio	pluskal_mce_1D1_D18_id
VZRKWGPIZJDNHC-LUNVCWBOSA-N	VZRKWGPIZJDNHC	CC1(C)CCC2(C(=O)O)CCC3=C(CCC4C3(C)CCC3C4(C)CC(O)C(O)C3(C)C(=O)O)C2C1	CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1	1260-04-4	['1260-04-4', 'Senegenic acid', 'UNII-XCC6WEA55L', 'XCC6WEA55L', '(2S,3R,4S,4AR,6AR,8AS,12AS,14AR,14BR)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACID', '27-Norolean-13-ene-23,28-dioic acid, 2beta,3beta-dihydroxy-', '27-Norolean-13-ene-23,28-dioic acid, 2,3-dihydroxy-, (2beta,3beta,4alpha)-', 'CHEBI:183950', 'VZRKWGPIZJDNHC-LUNVCWBOSA-N', 'DTXSID701184426', 's9238', 'AKOS037515172', 'CCG-269598', 'AC-34914', 'Q27293775', '27-NOROLEAN-13-ENE-23,28-DIOIC ACID, 2.BETA.,3.BETA.-DIHYDROXY-', '(2I(2),3I(2),4I+/-)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic acid', '27-NOROLEAN-13-ENE-23,28-DIOIC ACID, 2,3-DIHYDROXY-, (2.BETA.,3.BETA.,4.ALPHA.)-', '(2beta,3beta,4alpha)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic acid', 'Polygalic acid', '1260-04-4', 'Polygalic acid', '1260-04-4']	488.313789	5.023100000000005	negative	mcebio	pluskal_mce_1D1_D18_id
QGNJRVVDBSJHIZ-QHLGVNSISA-N	QGNJRVVDBSJHIZ	CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	RETINYL ACETATE	['RETINYL ACETATE', 'Vitamin A acetate', 'Retinol acetate', '127-47-9', 'Retinol, acetate', 'all-trans-Retinyl acetate', 'Crystalets', 'Vitamin A1 acetate', 'all-trans-Retinol acetate', 'Vitamin A alcohol acetate', 'Davitan A 650', 'Vitamin A ester', 'all-trans-Vitamin A acetate', 'Retinol, acetate, all-trans-', 'O~15~-acetylretinol', 'NSC 122045', 'trans-Retinyl acetate', '[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate', '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate', 'RO 1-5275', 'Retinol acetate [JAN]', 'trans-Vitamin A acetate', 'Myvak (VAN)', 'Myvax (VAN)', '3LE3D9D6OY', 'all-trans-Retinylacetate', 'DTXSID6021240', 'CHEBI:32095', 'Vitamin A acetate (VAN)', 'Acetic acid, retinyl ester', '9-cis,13-cis-Retinol15-Acetate', 'MFCD00019413', 'NSC-122045', 'NSC-122760', 'NCGC00090756-09', 'Retinol Acetate/All-trans-retinyl Acetate', '64536-04-5', 'Vitamin A acetate (tritiated)', 'DTXCID701240', 'Vitamin A, acetate', 'Retinol, acetate, labeled with tritium', 'O(15)-acetylretinol', '9-cis Retinol Acetate', 'Retinyl acetate, all-trans-', 'CAS-127-47-9', 'CCRIS 1907', 'trans-Retinol Acetate', 'SR-05000001431', 'EINECS 204-844-2', 'UNII-3LE3D9D6OY', 'BRN 1915439', 'Retinol acetate;Vitamin A acetate', 'retinyl-acetate', 'WLN: L6UTJ A1 B1U1Y1 & U2U1Y1 & U2OV1 C1 C1', 'for cell culture', 'Vitamin A acetat', 'ORISTAR RA', '9-cis-Retinol acetate;9-cis-Vitamin A acetate', 'Spectrum5_001195', 'Spectrum5_002001', 'Retinol acetate (JP17)', 'Retinyl (Retinol) Acetate', 'EC 204-844-2', 'retinol, O~15~-acetyl-', 'BSPBio_002833', 'SPECTRUM1503051', 'RETINYL ACETATE [INCI]', 'C22H32O2 (retinol acetate)', 'CHEMBL486193', 'VITAMIN A ACETATE [MI]', 'CHEBI:94695', 'HMS501K04', 'RETINOL ACETATE [WHO-DD]', 'RETINYL ACETATE [USP-RS]', 'VITAMIN A ACETATE [VANDF]', 'HMS1922A19', 'HMS2089G20', 'Pharmakon1600-01503051', 'AMY13865', 'HY-N0679', 'Retinyl acetate, analytical standard', 'Tox21_113549', 'Tox21_201423', 'Tox21_302737', 'BDBM50442911', 'CCG-39564', 'LMPR01090012', 'NSC122045', 'NSC122760', 'NSC758220', 's4083', 'AKOS015914999', 'Tox21_113549_1', 'CS-8187', 'NSC-758220', '3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate', 'IDI1_000522', 'NCGC00090756-01', 'NCGC00090756-02', 'NCGC00090756-03', 'NCGC00090756-05', 'NCGC00090756-06', 'NCGC00090756-07', 'NCGC00090756-08', 'NCGC00090756-10', 'NCGC00090756-11', 'NCGC00090756-12', 'NCGC00256509-01', 'NCGC00258974-01', 'VITAMIN A (AS ACETATE) [VANDF]', 'AC-19999', 'ALL-(E)-RETINOL ACETATE [WHO-IP]', 'SBI-0051756.P002', 'VITAMIN A ACETATE 1.5 M.I.U./G', 'RO-1-5275', 'NS00003926', 'D01621', 'H12041', 'Vitamin A acetate 10 microg/mL in Acetonitrile', 'AB00052305-02', 'AB00052305_03', 'EN300-18533003', 'EN300-25359996', 'Vitamin A acetate in gelatin, 500,000 I.U./g', 'Q7316808', 'SR-05000001431-1', 'SR-05000001431-3', 'W-108382', 'BRD-K65331431-001-01-3', 'Vitamin A (acetate), meets USP testing specifications', 'VITAMIN A (AS ACETATE & BETA CAROTENE) [VANDF]', 'Retinol acetate, European Pharmacopoeia (EP) Reference Standard', 'Retinyl acetate, synthetic, crystalline solid or supercooled liquid', 'Retinyl acetate, United States Pharmacopeia (USP) Reference Standard', 'Retinyl acetate, solid or viscous liquid, BioReagent, synthetic, suitable for cell culture', 'Retinyl acetate, synthetic, matrix dispersion, 475,000-650,000 USP units/g', '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenyl acetate', '3,7-Dimethyl-9-(2,6,6,-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol acetate, (all trans)-', 'InChI=1/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14', 'Retinyl Acetate (Vitamin A Acetate), Pharmaceutical Secondary Standard; Certified Reference Material', 'VitaminAacetate', '34356-31-5', 'Acetic acid retinyl', '(13Z)-Retinol acetate', 'A16783', 'Retinol acetate; Vitamin A acetate', 'RETINYL ACETATE', 'Retinyl acetate', '127-47-9']	328.24023	6.081100000000006	missing	mcebio	pluskal_mce_1D1_D18_id
HWXVIOGONBBTBY-ONEGZZNKSA-N	HWXVIOGONBBTBY	C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1	C1=C/COCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC/1	Pacritinib	['Pacritinib', '937272-79-2', 'Pacritinib (SB1518)', 'SB1518', 'SB-1518', 'ONX-0803', 'SB 1518', 'G22N65IL3O', 'Pacritinib(SB1518)', 'UNII-G22N65IL3O', '11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene', '14,19-Dioxa-5,7,27-triazatetracyclo(19.3.1.12,6.18,12)heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene, 11-(2-(1-pyrrolidinyl)ethoxy)-, (16E)-', 'CHEMBL2181330', 'pacritinibum', 'Pacritinib [INN]', 'Pacritinib (USAN/INN)', 'Pacritinib [USAN:INN]', 'PACRITINIB [USAN]', 'PACRITINIB [WHO-DD]', 'SB-1518  TFA salt', 'GTPL7793', 'SCHEMBL1108221', 'CHEMBL2035187', 'Oral JAK2 Inhibitor SB1518', 'SCHEMBL22819303', 'EX-A240', 'DTXSID801045679', 'AMY23364', 'BAX 2201', 'BCP09091', 'ONX 0803', 'BDBM50210177', 'BDBM50400312', 'MFCD22572772', 'NSC759674', 'NSC781626', 's8057', 'AKOS037515687', 'CCG-269464', 'CS-1741', 'DB11697', 'NSC-759674', 'NSC-781626', 'NCGC00381564-02', 'NCGC00390623-02', 'AC-30280', 'AS-35036', 'HY-16379', 'SW219864-1', 'D11768', 'SB1518;SB-1518;SB 1518', 'Q3888693', '(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene', '6T3', 'Vonjo', 'Pacritinib', 'Pacritinib', '937272-79-2']	472.247441	3.251730000000002	positive	mcebio	pluskal_mce_1D1_D18_id
DBRXOUCRJQVYJQ-CKNDUULBSA-N	DBRXOUCRJQVYJQ	CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1	CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	Withaferin A	['Withaferin A', '5119-48-2', 'Withaferine A', 'NSC 273757', 'WITHAFERIN DERIV JPR, IOWA U. COMPOUND', 'CHEBI:69120', 'NSC-101088', 'NSC101088', 'L6DO3QW4K5', 'CHEMBL517080', 'Ashwagandha', 'NSC-273757', '4beta,27-dihydroxy-1-oxo-5beta,6beta-epoxywitha-2,24-dienolide', '(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one', '(6S,7R,9R)-6-Hydroxy-15-[(2R,3R)-3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one', 'UNII-L6DO3QW4K5', 'BRN 1335150', '5.beta.-Ergosta-2, 5,6.beta.-epoxy-4.beta.,22,27-trihydroxy-1-oxo-, .delta.-lactone, (20S,22R)-', 'Ergosta-2, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, .delta.-lactone, (4.beta.,5.beta.,6.beta.,22R)-', 'NSC 101088', 'WITHAFERIN A [MI]', '5-19-06-00604 (Beilstein Handbook Reference)', 'MLS006010687', 'SCHEMBL157208', 'Withaferin A, analytical standard', 'Withaferin A, >=95% (HPLC)', 'HY-N2065', 'BDBM50599323', 'MFCD10687098', 'NSC273757', 's8587', 'AKOS040758787', '(4beta,5beta,6beta,22R)-4,27-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione', 'NCGC00180796-02', '(4beta,5beta,6beta,22R)-5,6-Epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone', '5-beta-Ergosta-2,24-dien-26-oic acid, 5,6-beta-epoxy-4-beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)-', '5beta-Ergosta-2,24-dien-26-oic acid, 5,6beta-epoxy-4beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)-', 'AS-77575', 'Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, gamma-lactone, (4bta,5beta,6beta,22R)-', 'NCI60_000031', 'SMR004701668', 'CS-0018562', 'Withaferin A 100 microg/mL in Acetonitrile', 'C08841', 'A871350', 'A1-06845', 'Q6606395', 'BRD-K88378636-001-01-0', 'WLN: T3 F5 E666 1A R AXO OV PU CH&TTTTJ J1 N1 RQ IY1&- FT6OV CUTJ C1Q D1', '(4.BETA.,5.BETA.,6.BETA.,22R)-4,27-DIHYDROXY-5,6:22,26-DIEPOXYERGOSTA-2,24-DIENE-1,26-DIONE', '(4S,4aR,5aR,6aS,6bS,9R,9aS,11aS,11bR)-4-hydroxy-9-((S)-1-((R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one', 'Ergosta-2,24-dien-26-oicacid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, d-lactone, (4b,5b,6b,22R)-', 'NCGC00180796-02_C28H38O6_(4beta,5beta,6beta,22R)-4,27-Dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione', 'Withaferin A', 'Withaferin A', '5119-48-2']	470.266839	3.3529000000000018	positive	mcebio	pluskal_mce_1D1_D18_id
RJMIEHBSYVWVIN-UHFFFAOYSA-N	RJMIEHBSYVWVIN	CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1	CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1	indoprofen	['indoprofen', '31842-01-0', 'Isindone', 'Reumofene', 'Flosin', 'Flosint', '2-(4-(1-oxoisoindolin-2-yl)phenyl)propanoic acid', 'Indoprofene', 'Indoprofeno', 'Indoprofenum', 'Praxis', 'Bor-ind', 'K 4277', '2-(4-(1-Carboxyethyl)phenyl)-1-isoindolinone', 'p-(1-Oxo-2-isoindolinyl)hydratropic acid', 'NSC-757065', 'CPE46ZU14N', 'CHEMBL15870', 'MLS000069761', '1-Oxo-2-(p-((alpha-methyl)carboxymethyl)phenyl)isoindoline', 'DTXSID5045831', 'CHEBI:76162', 'K-4277', 'MFCD00057144', '2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid', '(+/-)-Indoprofe', 'NCGC00094700-01', 'SMR000058710', 'ALPHA-METHYL-P-[1-OXO-2-ISOINDOLINYL]-BENZENEACETIC ACID', '2-[4-(1-oxoisoindolin-2-yl)phenyl]propanoic acid', 'alpha-Methyl-p-(1-oxo-2-isoindolinyl)benzeneacetic acid', '4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-.alpha.-methylbenzeneacetic acid', 'Indoprofene [INN-French]', 'Indoprofenum [INN-Latin]', 'Indoprofeno [INN-Spanish]', 'SR-01000712384', '2-[4-(1-oxo-2-isoindolinyl)phenyl]propionic acid', 'EINECS 250-833-0', 'UNII-CPE46ZU14N', '2-(4-(1-OXO-2-ISOINDOLINYL)PHENYL)PROPIONIC ACID', '4-(1-Oxo-2-isoindolinyl)hydratropasaeure', 'indoprofen o', 'Indoprofen [USAN:INN:BAN]', '()-Indoprofe', '2-(4-(1-Oxo-2-isoindolinyl)phenyl)propionsaeure', 'Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-alpha-methyl-', 'CAS-31842-01-0', 'Prestwick_1001', 'Propionic acid, 2-(p-(1-oxo-2-isoindolinyl)phenyl)-', 'alpha-(4-(1-Oxo-2-iso-indolinyl)-phenyl)-propionic acid', 'Propionic acid, alpha-(4-(1-oxo-2-isoindolinyl)phenyl)-', 'Spectrum_000941', 'INDOPROFEN [MI]', 'Opera_ID_630', 'INDOPROFEN [INN]', 'Indoprofen (USAN/INN)', 'Prestwick0_000836', 'Prestwick1_000836', 'Prestwick2_000836', 'Prestwick3_000836', 'Spectrum2_000785', 'Spectrum3_000469', 'Spectrum4_000019', 'Spectrum5_000870', 'INDOPROFEN [USAN]', '4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-alpha-methylbenzeneacetic acid', 'Hydratropic acid, p-(1-oxo-2-isoindolinyl)-', 'cid_3718', 'INDOPROFEN [MART.]', 'INDOPROFEN [WHO-DD]', 'SCHEMBL25137', 'BSPBio_000791', 'BSPBio_002178', 'KBioGR_000397', 'KBioSS_001421', 'MLS001146951', 'MLS001333195', 'MLS001333196', 'DivK1c_000401', 'SPECTRUM1500351', 'SPBio_000890', 'SPBio_002712', 'Indoprofen, analytical standard', 'BPBio1_000871', 'DTXCID3025831', 'HMS501E03', 'KBio1_000401', 'KBio2_001421', 'KBio2_003989', 'KBio2_006557', 'KBio3_001398', 'NINDS_000401', 'RJMIEHBSYVWVIN-UHFFFAOYSA-N', 'HMS1570H13', 'HMS1920H03', 'HMS2091N11', 'HMS2097H13', 'HMS2230L16', 'HMS3714H13', 'Pharmakon1600-01500351', '2-[4-(1-oxo-1,3-dihydro-2h-isoindol-2-yl)phenyl]propanoic acid', 'HY-B1104', 'Tox21_111316', 'BDBM50233673', 'CCG-40163', 'NSC757065', 's2272', '(+-)-4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-alpha-methylbenzeneacetic acid', 'AKOS015900986', 'Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-.alpha.-methyl-', 'CS-4695', 'DB08951', 'NSC 757065', '( inverted exclamation markA)-Indoprofe', 'Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-alpha-methyl-, (+-)-', 'IDI1_000401', 'NCGC00094700-02', 'NCGC00094700-03', 'NCGC00094700-04', 'BS-16916', 'SBI-0051416.P003', 'AB00052023', 'FT-0630559', 'NS00007205', 'VU0243102-4', 'D04530', 'D81783', 'AB00052023_15', 'Q3798358', 'SR-01000712384-2', 'SR-01000712384-3', 'alpha-(4-(1-Oxo-2-isoindolinyl)phenyl)propionic acid', 'alpha-[p-(1-oxo-2-isoindolinyl)phenyl]propionic acid', 'BRD-A44090213-001-05-8', 'BRD-A44090213-001-15-7', '(+)-2-(4-(1-oxoisoindolin-2-yl)phenyl)propanoic acid', 'alpha-[p-(1-oxo-2-isoindolinyl) phenyl]propionic acid', '2-[4-(1-Oxo-1,3-dihydro-isoindol-2-yl)-phenyl]-propionic acid', '2-[4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]propanoic acid', '1-OXO-2-(P-((.ALPHA.-METHYL)CARBOXYMETHYL)PHENYL)ISOINDOLINE', '( inverted exclamation markA)-Indoprofen', 'DB-048119', '(±)-Indoprofe', 'indoprofen', 'Indoprofen', '31842-01-0']	281.105193	2.490360000000001	positive	mcebio	pluskal_mce_1D1_D18_id
ONKUMRGIYFNPJW-KIEAKMPYSA-N	ONKUMRGIYFNPJW	C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C	C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C	ETHYNODIOL DIACETATE	['ETHYNODIOL DIACETATE', '297-76-7', 'Femulen', 'Continuin', 'Etynodiol Acetate', 'Ethinodiol diacetate', 'Etynodiol diacetate', 'Ethynodiol acetate', 'Cervicundin', 'Metrodiol', 'Luto-metrodiol', 'Metrodiol diacetate', 'SC 11800', 'Ovulen 50', 'Ethynodiol (diacetate)', 'SC-11800', '19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol diacetate', 'CHEBI:31580', '(3beta,17beta)-17-ethynylestr-4-ene-3,17-diyl diacetate', 'DTXSID4020614', '17alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate', '17alpha-Ethynylestr-4-ene-3beta,17beta-diol acetate', '3beta, 17beta-Diacetoxy-17alpha-ethynyl-4-oestrene', '17alpha-Ethynyl-4-estrene-3beta,17beta-diol diacetate', 'NSC-759288', '(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate', '[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', 'NCGC00166138-01', '3beta,17beta-Diacetoxy-19-nor-17alpha-pregn-4-en-20-yne', '17alpha-Ethynyl-19-norandrost-4-ene-3beta,17-beta-diol diacetate', '62H10A1236', 'DTXCID00614', 'Ethynodiol diacetate [USAN]', '19-norpregn-4-en-20-yn-3beta,17alpha-diol, diacetate', 'Etynodiol di(acetate)', 'CCRIS 305', '8080 C. B.', 'Ethynodiol diacetate [Progestins]', 'EINECS 206-044-9', '17-alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate', '3-beta, 17-beta-Diacetoxy-17-alpha-ethynyl-4-oestrene', '17-alpha-Ethynylestr-4-ene-3-beta,17-beta-diol acetate', '17-alpha-Ethynyl-4-estrene-3-beta,17-beta-diol diacetate', '19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3.beta.,17.alpha.)-', 'Ethynodiol diacetate (JAN/USP)', '3-beta,17-beta-Diacetoxy-19-nor-17-alpha-pregn-4-en-20-yne', 'Ethynodiol diacetate [USAN:USP]', '(3-beta,17-alpha)-19-Norpregn-4-en-20-yne-3,17-diol diacetate', '17-alpha-Ethynyl-19-norandrost-4-ene-3-beta,17-beta-diol diacetate', 'UNII-62H10A1236', 'NCGC00186466-01', 'ethynodiol-diacetate', 'CAS-297-76-7', '8080 CB', '19-Nor-17-alpha-pregn-4-en-20-yne-3-beta,17-diol diacetate', 'Prestwick0_000908', 'Prestwick1_000908', 'Prestwick2_000908', 'Prestwick3_000908', 'SCHEMBL40888', 'BSPBio_000756', 'MLS000028661', 'SPBio_002955', '17alpha-ethynylestr-4-ene-3beta,17beta-diyl diacetate', 'BPBio1_000832', 'GTPL7072', 'CHEMBL1200624', 'ETHYNODIOL DIACETATE [MI]', 'ONKUMRGIYFNPJW-KIEAKMPYSA-N', 'ETHYNODIOL DIACETATE [JAN]', 'HMS1570F18', 'HMS2097F18', 'HMS3714F18', 'BCP10923', 'ETYNODIOL DIACETATE [MART.]', 'HY-B1089', 'Tox21_112333', 'Tox21_112924', 'BDBM50237627', 'ETYNODIOL DIACETATE [WHO-DD]', 'LMST02030124', 'MFCD00083326', 's3160', 'ETHYNODIOL DIACETATE [USP-RS]', 'AKOS015895252', 'Tox21_112333_1', 'CCG-220908', 'CS-4640', 'DB00823', 'NSC 759288', 'NCGC00166138-02', 'NCGC00166138-03', 'NCGC00166138-04', 'NCGC00166138-05', 'AS-13382', 'ETHYNODIOL DIACETATE [ORANGE BOOK]', 'SMR000058858', 'ETHYNODIOL DIACETATE [USP IMPURITY]', 'ZOVIA COMPONENT ETHYNODIOL DIACETATE', 'ETHYNODIOL DIACETATE [USP MONOGRAPH]', 'KELNOR COMPONENT ETHYNODIOL DIACETATE', 'OVULEN COMPONENT ETHYNODIOL DIACETATE', 'AB00513958', 'E1315', 'NS00028774', 'D01294', 'ETHYNODIOL DIACETATE COMPONENT OF KELNOR', 'ETHYNODIOL DIACETATE COMPONENT OF OVULEN', 'T72249', 'AB00513958_02', 'A820050', 'SR-01000872687', 'J-017631', 'Q5405160', 'SR-01000872687-1', '19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3b,17a)-', '(3beta, 17alpha)-19-Norpregn-4-en-20-yne-3,17-diol diacetate', 'Ethynodiol diacetate, United States Pharmacopeia (USP) Reference Standard', '[(3S,8R,9S,10R,13S,14S,17R)-17-acetoxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;Ethynodiol diacetate', '17a-Ethynyl-4-estren-3b,17-diol diacetate', 'ETHYNODIOL DIACETATE', 'Ethynodiol diacetate', '297-76-7']	384.23006	4.425900000000004	missing	mcebio	pluskal_mce_1D1_D19_id
MFZWMTSUNYWVBU-UHFFFAOYSA-N	MFZWMTSUNYWVBU	CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1	CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1	hycanthone	['hycanthone', '3105-97-3', 'Hycanthon', 'Lucanthone metabolite', 'Hicantona', '1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one', 'Hycanthonum', 'WIN 24933', 'WIN 24,933', '1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one', 'Etrenol', 'NSC-134434', '1-{[2-(Diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one', 'NSC134434', '2BXX5EVN2A', '1-(2-diethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-one', '9H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-', 'SMR000058861', 'CHEMBL22077', 'MLS000069828', 'MLS001076079', 'DTXSID9023128', 'CHEBI:52768', 'NSC 142982', '1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE', 'WIN-24933', 'NSC-142982', 'NCGC00016622-02', 'CAS-3105-97-3', 'Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-', '1-[[2-(Diethylamino)ethyl]amino]-4-(hydroxymethyl)-9H-thioxanthen-9-one', '9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-(hydroxymethyl)-', 'DTXCID303128', 'C20H24N2O2S', '1-[[2-(Diethylamino)ethyl]amino]-4-(hydroxymethyl)thioxanthen-9-one', 'Hicantona [INN-Spanish]', 'Hycanthonum [INN-Latin]', 'Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-(hydroxymethyl)-', 'CCRIS 957', 'SR-01000721922', 'EINECS 221-463-7', 'UNII-2BXX5EVN2A', 'NSC 134434', 'BRN 1402722', 'Hycanthone?', 'QHM', 'Prestwick_698', 'Etrenol (Salt/Mix)', 'Spectrum_001601', 'HYCANTHONE [MI]', 'Opera_ID_669', 'HYCANTHONE [INN]', 'Prestwick0_000355', 'Prestwick1_000355', 'Spectrum2_000678', 'Spectrum3_001578', 'Spectrum4_000181', 'HYCANTHONE [USAN]', 'HYCANTHONE [MART.]', 'KBioGR_000721', 'KBioSS_002081', 'BIDD:GT0491', 'DivK1c_000480', 'SCHEMBL314809', 'SPECTRUM1503239', 'SPBio_000775', 'SPBio_002370', 'Hycanthone mesylate (Salt/Mix)', 'HMS501H22', 'KBio1_000480', 'KBio2_002081', 'KBio2_004649', 'KBio2_007217', 'KBio3_002616', 'NINDS_000480', 'HMS1569G11', 'HMS1922M03', 'HMS2092P10', 'HMS2096G11', 'HMS2232H20', 'HMS3370G12', 'HMS3713G11', 'Pharmakon1600-01503239', 'HY-B1099', 'Tox21_110531', '1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one', 'BDBM50066721', 'CCG-40023', 'MFCD00083383', 'NSC758434', 'AKOS027378728', 'Tox21_110531_1', 'CS-4690', 'DB14061', 'NSC-758434', 'NCGC00016622-01', 'NCGC00016622-03', 'NCGC00016622-04', 'NCGC00016622-05', 'NCGC00016622-08', 'NCGC00016622-10', 'NCGC00016622-11', 'NCGC00095028-01', 'NCGC00095028-02', 'NCGC00178285-01', 'NCGC00178285-02', 'DS-12960', 'NCI60_000765', 'NCI60_000937', 'SBI-0051798.P002', '1ST165262', 'AB00052334', 'NS00029016', 'WLN: T C666 BS IVJ D1Q GM2N2&2', 'C74594', 'D00541', 'AB00052334_15', 'Q5953407', 'SR-01000721922-2', 'SR-01000721922-4', 'SR-01000721922-5', 'BRD-K50406511-001-06-2', '1-(2-(diethylamino)ethylamino)-4-(hydroxymethyl)-9H-thioxanthen-9-one', 'TRANS,TRANS-4-(2,3-DIFLUORO-4-METHOXY-PHENYL)-4-PROPYL-BICYCLOHEXYL', 'MFZWMTSUNYWVBU-UHFFFAOYSA-N', 'FT-0759391', 'hycanthone', 'Hycanthone', '3105-97-3']	356.155849	3.2684300000000013	positive	mcebio	pluskal_mce_1D1_D19_id
AQOKCDNYWBIDND-FTOWTWDKSA-N	AQOKCDNYWBIDND	CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1	CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O	Bimatoprost	['Bimatoprost', '155206-00-1', 'Lumigan', 'Latisse', 'AGN 192024', 'Prostamide', 'bimatoprostum', 'AGN-192024', 'UNII-QXS94885MZ', 'DURYSTA', 'QXS94885MZ', 'CHEBI:51230', 'LS-181817', '(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide', 'DTXSID30895042', 'GANFORT COMPONENT BIMATOPROST', '5-Heptenamide, 7-(3,5-dihydroxy-2-(3-hydrdoxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-, (1R-(1alpha(Z),2beta(1E,3S*),3alpha,5alpha))-', 'BIMATOPROST COMPONENT OF GANFORT', '(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide', 'BIMATOPROST (MART.)', 'BIMATOPROST [MART.]', '5-Heptenamide, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-, (5Z)-', '5-Heptenamide, 7-(3,5-dihydroxy-2-(3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-, (1R-1(alpha(Z),2beta(1E,3S*)3alpha,5alpha))-', '(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide', '(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide', '(5z)-7-{(1r,2r,3r,5s)-3,5-Dihydroxy-2-[(1e,3s)-3-Hydroxy-5-Phenylpent-1-Enyl]cyclopentyl}-N-Ethylhept-5-Enamide', '5-Heptenamide, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-N-ethyl-, (5Z)-', 'Lumigan (TN)', '(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)-N-ethylhept-5-enamide', '(5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)-N-ethylhept-5-enamide', '(Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenyl-1-pentenyl]cyclopentyl]-N-ethyl-5-heptenamide', 'Bimatoprost [USAN:INN:BAN:JAN]', 'Bimatoprost in bulk', 'Latisse (TN)', 'BIMATOPROST [MI]', 'BIMATOPROST [INN]', 'BIMATOPROST [JAN]', '(5Z)-BIMATOPROST', 'BIMATOPROST [INCI]', 'BIMATOPROST [USAN]', 'BIMATOPROST [VANDF]', 'SCHEMBL24425', 'BIMATOPROST [WHO-DD]', 'MLS006010039', 'US9271961, Bimatoprost', 'Bimatoprost (JAN/USAN/INN)', 'BIMATOPROST [EMA EPAR]', 'GTPL1958', 'CHEMBL1200963', 'BIMATOPROST [ORANGE BOOK]', 'S01EE03', 'AQOKCDNYWBIDND-FTOWTWDKSA-N', 'BDBM220120', 'DTXCID401324598', 'EX-A1769', 'HY-B0191', 'MFCD03411999', 'AKOS015995566', 'AM84507', 'DB00905', 'FD10460', 'NCGC00181745-01', 'NCGC00181745-03', 'AS-35082', 'SMR000058996', '1ST159263', 'B6165', 'NS00007742', 'D02724', 'EN300-21680860', 'SR-01000942224', 'Q2393348', 'SR-01000942224-1', '17-PHENYL TRINOR PROSTAGLANDIN F2ALPHA ETHYL AMIDE', '17-Phenyl-tri-norprostaglandin F2alpha-ethyl amide, >=95%, solid', '15M', '5-Heptenamide, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-,(5Z)-', '5-HEPTENAMIDE, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-5-PHENYL-1-PENTENYL)CYCLOPENTYL)-N-ETHYL-, (1R-1(.ALPHA.(Z),2.BETA.(1E,3S*)3.ALPHA.,5.ALPHA.))-', 'Bimatoprost', 'Bimatoprost', '155206-00-1']	415.272259	3.0921900000000018	both	mcebio	pluskal_mce_1D1_D19_id
IKQCSJBQLWJEPU-UHFFFAOYSA-N	IKQCSJBQLWJEPU	O=S(=O)(O)c1c(O)ccc(O)c1	O=S(=O)(O)c1c(O)ccc(O)c1	Dobesilic acid	['Dobesilic acid', '2,5-Dihydroxybenzenesulfonic Acid', '88-46-0', '2,5-Dihydroxybenzenesulphonic acid', 'Dobesilate', 'Hydroquinone sulfonic acid', 'UNII-TO0PAT081I', 'TO0PAT081I', 'CHEBI:71157', 'Benzenesulfonic acid,2,5-dihydroxy-', 'EINECS 201-833-4', 'DTXSID8045014', 'HYDSULFOP', 'Prestwick0_001015', 'Prestwick1_001015', 'Prestwick2_001015', 'Prestwick3_001015', 'Dobesilic acid [WHO-DD]', 'BSPBio_001169', '2,5-Dihydroxybenzenesulfonate', 'SCHEMBL232087', 'SPBio_003040', 'BPBio1_001287', 'CHEMBL1232131', 'DTXCID6025014', '2,5 dihydroxybenzenesulfonic acid', '2,5-dihydroxybenzene sulphonic acid', '2,5-dihydroxy benzene sulfonic acid', 'AKOS006319262', 'DB13529', 'NCGC00017041-05', 'AB00514700', 'NS00008922', 'Dobesilic acid (sold as CALCIUM DOBESILATE', 'AB00514700_02', 'Q27139347', 'BB 0259307', '2624-44-4', 'Ethamsylate', 'Etamsylate', 'Cyclonamine', 'Aglumin', 'Dicynene', 'Ethamsylate [USAN]', 'MD 141', 'Etamsilate', 'E 141', 'Etamsylate [INN]', 'diethylamine 2,5-dihydroxybenzenesulfonate', 'Diethylamine dobesilate', '24YL531VOH', '2,5-Dihydroxybenzenesulfonic acid N-ethylethanamine (1:1)', 'Altodor', 'DTXSID4045559', '2,5-Dihydroxybenzenesulfonic acid compound with diethylamine (1:1)', 'MD-141', 'Ethamsylate (USAN)', 'Diethylammonium 2,5-dihydroxybenzenesulfonate', 'NCGC00017041-01', 'Ciclonamina', 'Dicynone', 'Eselin', 'CAS-2624-44-4', 'E-141', '2,5-Dihydroxybenzenesulfonic acid N-ethylethanamine', '2,5-dihydroxybenzenesulfonic acid;N-ethylethanamine', 'Ciclonamina [Italian]', 'Etamsilato', 'Etamsylatum', 'Etamsylatum [INN-Latin]', 'Etamsilato [INN-Spanish]', 'EINECS 220-090-7', 'UNII-24YL531VOH', 'Etamsylate,(S)', 'Diethylammonium cyclohexadien-4-ol-1-one-4-sulfonate', 'Diidroxi-1,4-benzenesulfonato-3-di-etilammonium [Italian]', 'Etamsylate (JAN/INN)', 'ETAMSYLATE [JAN]', 'ETHAMSYLATE [MI]', 'ETAMSYLATE [MART.]', 'Diidroxi-1,4-benzenesulfonato-3-di-etilammonium', 'ETAMSILATE [WHO-DD]', 'SCHEMBL34303', 'CHEMBL1514715', 'DTXCID2025559', 'CHEBI:31563', 'AMY8982', 'ETAMSYLATE [EP MONOGRAPH]', 'C18E8', 'HMS1571K11', 'HMS2098K11', 'HMS3652I22', 'HMS3715K11', 'BCP12254', 'HY-B1074', 'Tox21_110752', 'MFCD00867499', 's4152', 'AKOS005267176', 'CCG-221015', 'CS-4630', 'DB13483', 'KS-1169', 'NCGC00017041-02', 'NCGC00017041-04', 'AC-32031', 'Etamsylate 100 microg/mL in Acetonitrile', 'diethylamine 2,5-dihydroxy benzene sulfonate', 'E1145', 'FT-0668047', 'SW197271-3', 'D01282', 'F20533', 'A847477', 'SR-01000838306', 'Q2000876', 'SR-01000838306-2', 'W-107184', '2,5-Dihydroxybenzene- sulfonic Acid Diethylamine Salt', '2,5-Dihydroxybenzenesulfonic Acid N-Ethylethanamine Salt', '2,5-Dihydroxybenzenesulfonic acidN-ethylethanamine (1:1)', 'Dobesilic acid', 'Ethamsylate', '2624-44-4']	189.993594	-0.6883300000000001	negative	mcebio	pluskal_mce_1D1_D19_id
VQDAEOYLIBGCHE-UHFFFAOYSA-N	VQDAEOYLIBGCHE	CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	HYDROXYHEXAMIDE	['HYDROXYHEXAMIDE', '3168-01-2', '1-cyclohexyl-3-[4-(1-hydroxyethyl)phenyl]sulfonylurea', 'F3F26TZ9HN', '(+/-)-Hydroxyhexamid', '( inverted exclamation markA)-Hydroxyhexamid', 'N-((Cyclohexylamino)carbonyl)-4-(1-hydroxyethyl)benzenesulfonamide', 'N-[(Cyclohexylamino)carbonyl]-4-(1-hydroxyethyl)benzenesulfonamide', '()-Hydroxyhexamid', 'UNII-F3F26TZ9HN', '(+/-)-HYDROXYHEXAMIDE', 'CHEMBL2105052', 'SCHEMBL22120282', 'DTXSID50953633', 'CHEBI:168619', 'BCP29980', 'HY-B1103', 's5672', 'AKOS026749805', 'CCG-267768', 'CS-4694', 'BS-16497', 'D83671', '1-cyclohexyl-3-[4-(1-hydroxyethyl)phenyl]sulonylurea', 'Q27277583', '1-CYCLOHEXYL-3-((P-(1-HYDROXYETHYL)-PHENYL)SULFONYL)UREA', '( inverted exclamation markA)-Hydroxyhexamid;Hydroxyhexamide, (+-)-isomer', 'BENZENESULFONAMIDE, N-((CYCLOHEXYLAMINO)CARBONYL)-4-(1-HYDROXYETHYL)-', 'MFCD00871870', '( inverted exclamation markA)-Hydroxyhexamide', '(±)-Hydroxyhexamid', 'HYDROXYHEXAMIDE', 'Hydroxyhexamide', '3168-01-2']	326.130028	1.89778	both	mcebio	pluskal_mce_1D1_D19_id
FQCPPVRJPILDIK-UHFFFAOYSA-N	FQCPPVRJPILDIK	O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12	O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12	INDIRUBIN-3'-MONOXIME	"[""INDIRUBIN-3'-MONOXIME"", ""indirubin-3'-oxime"", '160807-49-8', 'Indirubin-3-monoxime', 'indirubin-3-oxime', '667463-82-3', 'Indirubin-3monoxime', ""Indirubin 3'-monoxime"", '3-[3-(Hydroxyamino)-1H-indol-2-yl]indol-2-one', 'CHEBI:43645', ""indirubin-3'-monooxime"", ""(2Z,3E)-3-(Hydroxyimino)-[2,3'-biindolinylidene]-2'-one"", 'CHEMBL126077', 'CHEMBL216543', 'CHEMBL1496098', ""(Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME"", ""3-(Hydroxyimino)-[2,3'-biindolinylidene]-2'-one"", 'MFCD02683594', '2H-Indol-2-one, 3-[1,3-dihydro-3-(hydroxyimino)-2H-indol-2-ylidene]-1,3-dihydro-', '3-[1,3-dihydro-3-(hydroxyimino)-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one', 'Indirubin-3 inverted exclamation marka-oxime', 'UNM-0000305771', ""1H,1'H-[2,3']biindolylidene3,2'-dione-3-oxime"", 'IXM', 'SR-01000075929', 'Indirubin-3', 'Indirubin-3a?oxime', 'Indirubin-3??-oxime', 'Tocris-1813', ""Indirubin-3'-monoxime?"", 'BiomolKI_000070', 'UNII-X6CSG51MBQ', 'Lopac-I-0404', 'BiomolKI2_000074', 'Lopac0_000619', 'BSPBio_001108', 'KBioGR_000448', 'KBioSS_000448', 'SCHEMBL378779', 'BMK1-G10', 'GTPL5989', 'SCHEMBL1574499', 'SCHEMBL12005849', 'SCHEMBL13046776', 'SCHEMBL13714093', 'BCBcMAP01_000150', 'BDBM54681', 'CHEBI:92352', 'cid_5326739', 'KBio2_000448', 'KBio2_003016', 'KBio2_005584', 'KBio3_000835', 'KBio3_000836', 'DTXSID90416111', '1q41', 'HBDSHCUSXQATPO-BGBJRWHRSA-N', 'Bio2_000394', 'Bio2_000874', 'HMS1362H09', 'HMS1792H09', 'HMS1990H09', 'HMS3229C06', 'HMS3260M14', 'HMS3268I10', 'HMS3403H09', 'HMS3412J10', 'HMS3676J10', 'BCP14390', 'Tox21_500146', 'BDBM50132003', 'BDBM50166289', 'BDBM50580887', 'HSCI1_000200', 'NSC717829', 's2009', 'AKOS015910263', 'AKOS024456796', 'AKOS030241899', 'AKOS037647459', 'AKOS040759689', 'CCG-100674', 'CS-5425', 'DB02052', 'Indirubin-3-monoxime;Indirubin-3-oxime', 'LP00146', 'NSC-717829', 'SDCCGSBI-0050601.P003', 'IDI1_002149', 'NCGC00015545-01', 'NCGC00015545-02', 'NCGC00015545-03', 'NCGC00015545-04', 'NCGC00015545-05', 'NCGC00015545-06', 'NCGC00015545-07', 'NCGC00015545-08', 'NCGC00025304-01', 'NCGC00025304-02', 'NCGC00025304-03', 'NCGC00025304-04', 'NCGC00025304-05', 'NCGC00260831-01', 'AC-30025', 'AS-73725', 'BS-51837', 'HY-19807', 'NCI60_040633', 'HY-139254', 'CS-0182654', 'EU-0100619', 'NS00073176', ""Indirubin-3'-oxime, >=98% (HPLC), solid"", 'I 0404', 'K00076', '3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol', ""Indirubin-3'-monoxime - CAS 160807-49-8"", '3-[3-(hydroxyamino)-1H-indol-2-yl]-2-indolone', '3-[3-(oxidanylamino)-1H-indol-2-yl]indol-2-one', 'A927883', '3-(3-(hydroxyimino)indolin-2-ylidene)indolin-2-one', 'J-009757', 'SR-01000075929-1', 'SR-01000075929-3', 'BRD-K19136521-001-01-4', 'BRD-K53959060-001-01-3', 'Q27078054', 'Q27461594', ""1H,1''H-[2,3'']Biindolylidene-3,2''-dione 3-oxime"", '3-[3-(hydroxyamino)-1H-indol-2-yl]-2H-indol-2-one', ""(2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime"", ""(2E,3E)-3-(hydroxyimino)-[2,3'-biindolinylidene]-2'-one"", ""(2Z,3Z)-3-(hydroxyimino)-[2,3'-biindolinylidene]-2'-one"", '(3Z)-3-[(3E)-3-hydroxyiminoindolin-2-ylidene]indolin-2-one', ""(Z)-1H,1''H-[2,3'']Biindolylidene-3,2''-dione 3-oxime"", ""1H,1''''H-[2,3'''']Biindolylidene-3,2''''-dione 3-oxime"", ""(Z)-1H,1''''H-[2,3'''']Biindolylidene-3,2''''-dione 3-oxime"", ""3-(hydroxyimino)-1',2'-dihydro-1H,3H-[2,3'-biindolyliden]-2'-one"", '2H-Indol-2-one,3-[1,3-dihydro-3-(hydroxyimino)-2H-indol-2-ylidene]-1,3-dihydro-', '(3Z)-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one', '2H-Indol-2-one, 3-[1,3-dihydro-3-(hydroxyamino)-2H-indol-2-ylidene]-1,3-dihydro-, (3Z)-', 'FQCPPVRJPILDIK-UHFFFAOYSA-N', 'FT-0670332', 'Indirubin 3-oxime', 'Indirubin-3 inverted exclamation mark -monoxime', '(2Z)-2-(2-Oxoindoline-3-ylidene)indoline-3-one oxime', '3-[(3E)-3-(HYDROXYIMINO)-2,3-DIHYDRO-1H-INDOL-2-YLIDENE]-2,3-DIHYDRO-1H-INDOL-2-ONE', ""INDIRUBIN-3'-MONOXIME"", ""Indirubin-3'-monoxime"", '160807-49-8']"	277.085127	2.3398200000000005	both	mcebio	pluskal_mce_1D1_D19_id
MUFSINOSQBMSLE-JOCHJYFZSA-N	MUFSINOSQBMSLE	O=C(Nc1ccccc1-c1cn2c(CN3CCC(O)C3)csc2n1)c1cc2ccccc2cc1	O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1cc2ccccc2cc1	1001908-89-9	['1001908-89-9', 'SRT2183', '(R)-N-(2-(3-((3-hydroxypyrrolidin-1-yl)methyl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2-naphthamide', 'SRT-2183', 'SRT 2183', '6FKU9G9CX6', 'CHEMBL403308', '2-Naphthalenecarboxamide, N-(2-(3-(((3R)-3-hydroxy-1-pyrrolidinyl)methyl)imidazo(2,1-b)thiazol-6-yl)phenyl)-', 'N-(2-(3-(((3R)-3-Hydroxy-1-pyrrolidinyl)methyl)imidazo(2,1-b)thiazol-6-yl)phenyl)-2-naphthalenecarboxamide', 'N-[2-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]naphthalene-2-carboxamide', 'N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]naphthalene-2-carboxamide', 'UNII-6FKU9G9CX6', 'SCHEMBL1325303', 'DTXSID501029656', 'HMS3886H08', 'BQB90889', 'EX-A4217', 'BDBM50376978', 's8270', 'AKOS032945179', 'CCG-269435', 'AC-33072', 'HY-19759', 'MS-28652', 'CS-0016574', 'G14176', 'Q7392861', 'N-[2-(3-{[(3R)-3-Hydroxy-1-pyrrolidinyl]methyl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-naphthamide', '1001908-89-9', 'SRT 2183', '1001908-89-9']	468.161997	3.5222200000000026	both	mcebio	pluskal_mce_1D1_D19_id
OQYBLUDOOFOBPO-KCQAQPDRSA-N	OQYBLUDOOFOBPO	C=C1CCCC2(C)CC3OC(=O)C(C)=C3CC12	C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12	Atractylenolide II	['Atractylenolide II', '73069-14-4', '2-Atractylenolide', 'Asterolide', 'CHEMBL485805', '(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one', 'SCHEMBL19082785', 'CHEBI:182501', 'DTXSID301315809', 'HMS3886J22', 'HY-N0202', 'BDBM50241946', 'MFCD09037396', 'AKOS025119314', 'CCG-266807', 'CS-3670', 'AC-34012', 'AS-76824', 'S9314', 'C17886', 'Q-100801', 'Q63398440', '8,12-EPOXYEUDESMA-4(14),7(11)-DIEN-12-ONE', '(4aS,8aR,9aS)-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one', '(4as,8ar,9as)-3,8a-dimethyl-5-methylidene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4h)-one', '(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[][1]benzouran-2-one', '(4AS,8AR,9AS)-3,8A-DIMETHYL-5-METHYLIDENE-4H,4AH,6H,7H,8H,9H,9AH-NAPHTHO[2,3-B]FURAN-2-ONE', 'Atractylenolide II', 'Atractylenolide II', '73069-14-4']	232.14633	3.3847000000000023	positive	mcebio	pluskal_mce_1D1_D19_id
SXTGIAYWYXVNLT-NRFANRHFSA-N	SXTGIAYWYXVNLT	Cc1cc(=O)oc2c1ccc(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)c2	Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)c2	Z-Gly-Gly-Arg-AMC	['Z-Gly-Gly-Arg-AMC', '102601-58-1', 'Z-Gly-Gly-Arg-7-Amino-4-Methylcoumarin', 'Cbz-Gly-Gly-Arg-AMC', 'N-Z-Gly-Gly-Arg-AMC', 'Cbz-Gly-Gly-L-Arg-4-methylcoumaryl-7-amide', 'SCHEMBL8344319', 'Z-Gly-Gly-Arg 7-amido-4-methylcoumarin hydrochloride', 'HY-P0019', 'CS-4228', '7-(N-cbz-glycylglycyl argininamido)-4-methylcoumarin', '(S)-benzyl 2-(2-(5-guanidino-1-(4-methyl-2-oxo-2H-chromen-7-ylamino)-1-oxopentan-2-ylamino)-2-oxoethylamino)-2-oxoethylcarbamate', 'Z-GGRAMC', '2070009-61-7', 'Z-Gly-Gly-Arg-AMC (acetate)', 'Z-Gly-Gly-Arg-AMC acetate', 'HY-P0019A', 'CS-4601', 'MS-30910', 'F85224', 'Z-Gly-Gly-Arg-AMC', 'Z-Gly-Gly-Arg-AMC (acetate)', '2070009-61-7']	579.244146	0.6023600000000044	both	mcebio	pluskal_mce_1D1_D19_id
GTQXMAIXVFLYKF-UHFFFAOYSA-N	GTQXMAIXVFLYKF	CC1=C(CCO)SC2=Nc3nc(C)ncc3CN21	CC1=C(CCO)SC2=Nc3nc(C)ncc3CN21	Thiochrome	"['Thiochrome', '92-35-3', 'Thiachrome', 'Thiochrom', '5H-Pyrimido[4,5-d]thiazolo[3,2-a]pyrimidine-8-ethanol, 2,7-dimethyl-', '5H-Pyrimido(4,5-d)thiazolo(3,2-a)pyrimidine-8-ethanol, 2,7-dimethyl-', '65UT4V5Z34', 'NSC-56339', 'Thiachromine-8-ethanol, 2,7-dimethyl-', '5H-Thiachromine-8-ethanol, 2,7-dimethyl-', '2-(2,7-Dimethyl-5H-pyrimido[4,5-d]thiazolo[3,2-a]pyrimidin-8-yl)ethan-1-ol', '2-(6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaen-5-yl)ethanol', ""2-(2,7-Dimethyl-5H-thiazolo(3',2':1,2)pyrimido(4,5-d)pyrimidin-8-yl)ethanol"", '2,7-Dimethylthiachromine-8-ethanol', 'UNII-65UT4V5Z34', 'EINECS 202-149-9', 'NSC 56339', 'GTPL348', '2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),2,5,9,11-pentaen-5-yl}ethan-1-ol', 'Thiochrome, analytical standard', 'DTXSID3059052', 'GTQXMAIXVFLYKF-UHFFFAOYSA-N', 'HY-N7247', 'NSC56339', 'Thiachromine-8-ethanol,7-dimethyl-', 'AKOS040740937', '5H-Thiachromine-8-ethanol,7-dimethyl-', 'MS-23697', 'CS-0109207', 'NS00039458', 'G12054', 'Q27088985', '2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0?,?]trideca-1(13),2,5,9,11-pentaen-5-yl}ethan-1-ol', 'Thiochrome', 'Thiochrome', '92-35-3']"	262.088832	1.45879	positive	mcebio	pluskal_mce_1D1_D19_id
YUYJEQHNWKQNBT-UHFFFAOYSA-N	YUYJEQHNWKQNBT	Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F	Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F	LJI308	['LJI308', '1627709-94-7', '2,6-Difluoro-4-(4-(4-morpholinophenyl)pyridin-3-yl)phenol', 'CHEMBL3604794', 'LJI-308', '2,6-difluoro-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol', '2,6-difluoro-4-{4-[4-(morpholin-4-yl)phenyl]pyridin-3-yl}phenol', 'A1LU8', 'SCHEMBL22374661', '2,6-Difluoro-4-[4-[4-(4-morpholinyl)phenyl]-3-pyridinyl]phenol', 'BCP24149', 'CQC70994', 'EX-A2325', 'BDBM50111384', 's7871', 'AKOS030526618', 'CCG-268264', 'CS-5380', 'AC-32954', 'BS-15508', 'HY-19713', 'LJI308, >=98% (HPLC)', 'DB-134161', 'A905511', 'A14373', 'LJI308', 'LJI308', '1627709-94-7']	368.133634	2.6329400000000014	both	mcebio	pluskal_mce_1D1_D20_id
ODRITQGYYWHQGM-INIZCTEOSA-N	ODRITQGYYWHQGM	Cc1c2cc(C(=O)N3CCCC3c3ccc(Cl)cc3)cnc2n[nH]1	Cc1c2cc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cnc2n[nH]1	MSC2530818	['MSC2530818', '1883423-59-3', 'MSC-2530818', '[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone', 'CHEMBL3903492', '(S)-(2-(4-chlorophenyl)pyrrolidin-1-yl)(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone', '[(2s)-2-(4-Chlorophenyl)pyrrolidin-1-Yl](3-Methyl-1h-Pyrazolo[3,4-B]pyridin-5-Yl)methanone', 'SCHEMBL17514257', 'AMY16801', 'EX-A1719', 'BDBM50191357', 'NSC800890', 's8387', 'AKOS032946259', 'CCG-267928', 'CS-6912', 'NSC-800890', 'AC-31559', 'BS-16373', 'HY-101611', 'A903456', '[(2S)-2-(4-Chlorophenyl)pyrrolidin-1-yl]-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone', '6A7', 'J3.556.215J', '5-[[2alpha-(4-Chlorophenyl)pyrrolidine-1-yl]carbonyl]-3-methyl-1H-pyrazolo[3,4-b]pyridine', 'MSC2530818', 'MSC2530818', '1883423-59-3']	340.109089	3.304470000000001	positive	mcebio	pluskal_mce_1D1_D20_id
LFZDKQJJMZRWMV-KTKRTIGZSA-N	LFZDKQJJMZRWMV	CCCCCCCCC=CCCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O	CCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O	sulfosuccinimidyl oleate	['sulfosuccinimidyl oleate', '135661-44-8', 'Sulfosuccinimidyl Oleate Sodium', 'SCHEMBL2129565', 'CHEBI:183957', 'AKOS040739429', 'HY-112847', 'CS-0066952', '1-(Oleoyloxy)-2,5-dioxopyrrolidine-3-sulfonic acid', '1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulonic acid', 'Oleic acid 3-sulfosuccinimidyl ester', 'Sulfosuccinimidyl oleate (sodium)', 'Sulfo-N-succinimidyl oleate sodium', 'SSO sodium', 'GLXC-26079', 'HY-112847A', 'CS-0093827', 'Sulfo-N-succinimidyl Oleate sodium, >=95% (HPLC)', 'Sulfo-N-succinimidyl oleate (sodium)', 'sulfosuccinimidyl oleate', 'Sulfosuccinimidyl oleate (sodium)', None]	459.229074	4.497400000000003	missing	mcebio	pluskal_mce_1D1_D20_id
ASSKVPFEZFQQNQ-UHFFFAOYSA-N	ASSKVPFEZFQQNQ	O=c1[nH]c2ccccc2o1	O=c1[nH]c2ccccc2o1	2-BENZOXAZOLINONE	['2-BENZOXAZOLINONE', '59-49-4', 'Benzoxazolinone', 'Benzoxazolone', '2(3H)-Benzoxazolone', '1,3-Benzoxazol-2(3H)-one', '2-Hydroxybenzoxazole', 'Benzo[D]Oxazol-2(3H)-One', '2-Benzoxazolol', '2-Benzoxazolone', 'benzoxazolin-2-one', '1,3-benzoxazol-2-ol', '3H-1,3-benzoxazol-2-one', 'Benzoxazole, 2-hydroxy-', '3H-benzooxazol-2-one', 'USAF EK-5429', 'benzoxazolin-2(3H)-one', 'MFCD00005716', 'NSC 3812', '2(3H)-Benzoxazolinone', '2,3-dihydro-1,3-benzoxazol-2-one', 'Carbamic acid, (2-hydroxyphenyl)-, gamma-lactone', 'CHEMBL280323', '69564-68-7', 'DTXSID9049324', 'NSC-3812', '3X996Q809V', 'benzoxalinone', 'benzoxazol-2-one', 'CCRIS 6794', '3H-benzoxazol-2-one', 'EINECS 200-430-0', 'benzoxazolidinone', 'AI3-19563', '2-Benzoxaxolol', 'UNII-3X996Q809V', '2-oxobenzoxazolidine', 'Benzoxazolinone, 2-', '2-hydroxy-benzoxazole', 'Benzo[d]oxazol-2-ol', '2-(3h)-benzoxazolone', '2-Benzoxazolinone, 8CI', '1,3-benzoxazolin-2-one', '2-Benzoxazolinone, 98%', 'BENZOXAZOLINE,2-ONE', 'WLN: T56 BMVOJ', 'SCHEMBL19555', '2(3H)-Benzoxazolone, 9CI', '2,3-dihydrobenzoxazol-2-one', 'MLS000515797', '(3H)-1,3-benzoxazol-2-one', 'DTXCID8029280', 'AMY2575', 'NSC3812', 'CHEBI:145233', '1,3-Benzoxazol-2(3H)-one #', 'HMS1782P14', 'HMS2269I20', 'STR04317', 'Tox21_202935', 'AC8520', 'BBL027537', 'BBL101875', 'BDBM50168000', 'MFCD19300814', 's5575', 'STK397464', 'STL555672', '2,3-dihydro-2-oxo-1,3-benzoxazole', 'AKOS000120677', 'AKOS016015266', 'CCG-266124', 'CS-W016534', 'HY-W015818', 'CAS-59-49-4', 'NCGC00246991-01', 'NCGC00260481-01', 'AC-10467', 'SMR000112271', 'SY007021', 'DB-053401', 'B0506', 'NS00034182', 'EN300-16991', 'AB00979475-01', '9T-0220', 'AG-996/01589042', 'Carbamic acid, (2-hydroxyphenyl)-, .gamma.-lactone', 'Q-200241', 'Q27258173', 'Z56854468', 'InChI=1/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9', 'BB 0243409', 'FT-0608549', 'benzoxazol-2(3h)-one', 'ACT07717', '2-Benzoxazolone; 1,3-Benzoxazol-2(3H)-one; 2-Hydroxybenzoxazole', '2-BENZOXAZOLINONE', '2-Benzoxazolinone', '59-49-4']	135.032028	1.59257	missing	mcebio	pluskal_mce_1D1_D20_id
XOJVHLIYNSOZOO-SWOBOCGESA-N	XOJVHLIYNSOZOO	COc1c(OC)cc(CC2COC(=O)C2Cc2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1	COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	Arctiin	['Arctiin', '20362-31-6', 'Arctigenin-4-glucoside', '(-)-Arctiin', 'Arctii', 'NSC 315527', 'UNII-TM5RQ949K7', 'CCRIS 8412', 'TM5RQ949K7', 'CHEBI:80793', 'MFCD00870630', 'NSC-315527', '2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-, (3R-trans)-', '2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-', '(3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)dihydrofuran-2(3H)-one', '(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one', '(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl}oxolan-2-one', 'Arctium', 'NSC315527', '2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(beta-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R,4R)-', 'Arctiin,(S)', 'Arctii;NSC 315527;Arctigenin-4-glucoside', 'ARCTIIN [INCI]', 'SCHEMBL381867', 'Arctiin(NSC 315527)?', 'CHEMBL388452', 'MEGxp0_000527', 'ACon1_001261', 'DTXSID20942519', 'XOJVHLIYNSOZOO-SWOBOCGESA-N', 'BDBM50524082', 's4738', 'AKOS015895721', 'Arctiin, >=95% (LC/MS-ELSD)', 'AM84703', 'CCG-269936', 'NCGC00169522-01', 'NCGC00169522-02', 'AS-18734', 'C16915', 'Q-100251', 'Q4787606', 'BRD-K02568760-001-01-7', '(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzyl)dihydrofuran-2(3H)-one', '(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one', '(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one', '2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R,4R)-', '2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R-TRANS)-', '2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-', 'Arctiin(NSC 315527)', 'Arctii; NSC 315527; Arctigenin-4-glucoside', 'Arctiin', 'Arctiin', '20362-31-6']	534.210112	-1.4935599999999951	both	mcebio	pluskal_mce_1D1_D20_id
PUDHBTGHUJUUFI-SCTWWAJVSA-N	PUDHBTGHUJUUFI	CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2cc3ccccc3cc2)CSSCC(C(=O)NC(C(N)=O)C(C)O)NC1=O	CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2cc3ccccc3cc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O	Lanreotide	['Lanreotide', 'Ipstyl', 'Lanreotidum', 'Autogel', 'Lanreotida', '108736-35-2', 'Somatulin-Autogel', '118992-92-0', 'BIM 23014', 'UNII-0G3DE8943Y', 'Lanreotide acetate', 'Nal-cyclo(cys-tyr-trp-lys-val-cys)-thr-NH2', 'Lanreotidum [INN-Latin]', 'Lanreotida [INN-Spanish]', '(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'DTXSID60897514', '0G3DE8943Y', '108736-35-2 (free base)', 'L-Threoninamide, 3-(2-naphthalenyl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2-->7)-disulfide', 'Somatulin', 'Lanreotidum (INN-Latin)', 'Lanreotida (INN-Spanish)', 'Bim-23014', 'L-Threoninamide, 3-(2-naphthalenyl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2-7)-disulfide', 'DC 13-116', 'Lanreotide Autogel', '188Re-lanreotide', '(4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-19-((R)-2-amino-3-(naphthalen-2-yl)propanamido)-N-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide', 'Lanreotide [INN:BAN]', 'Dermopeptin', 'C54H69N11O10S2', 'Nal-cyclo(Cys-Tyr-Trp-Lys-Val-Cys)Thr-NH2', 'LANREOTIDE (MART.)', 'naphthyl-cyclo(Cys-Tyr-Trp-Lys-Val-Cys)Thr-NH2', 'CHEMBL1201185', 'BDBM82470', 'H01CB03', 'DTXCID601326869', 'HY-P1959', 'AKOS030573447', '2-naphthylalanyl-cyclo(cysteinyl-tyrosyl-tryptophyl-lysyl-valyl-cysteinyl)-threoninamide', 'naphthalenyl-cyclo(cysteinyl-tyrosyl-tryptophyl-lysyl-valyl-cysteinyl)threoninamide', 'DC 13116', 'L-Threoninamide, 3-(1-naphthalenyl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2-7)-disulfide', 'CS-0103335', 'NS00005999', 'C71317', 'Q1707877', '3-(2-Naphtyl)-D-Ala-L-Cys(1)-L-Tyr-D-Trp-L-Lys-L-Val-L-Cys(1)-L-Thr-NH2', '3-(2-NAPHTHYL)-D-ALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-L-THREONINAMIDE, CYCLIC (2->7)-DISULFIDE', '3-(2-NAPHTHYL)-D-ALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-L-THREONINAMIDE, CYCLIC (2->7)-DISULPHIDE', 'L-THREONINAMIDE, 3-(2-NAPHTHALENYL)-D-ALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULFIDE', 'L-THREONINAMIDE, 3-(2-NAPHTHALENYL)-D-ALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULPHIDE', '2378114-72-6', 'Lanreotide (acetate)', 'Somatuline Depot', 'Somatuline LP', 'BIM-23014C', 'Somatuline', 'Somatuline Autogel', 'Angiopeptin acetate', 'Somatulina', 'Somatuline LA', 'acetic acid;(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'CHEMBL1201184', 'HY-P1959A', 'ITM-014', 'MFCD00873576', 'BN-52030', 'DC13-116', 'CS-0113779', 'P1088', 'BIM 23014 (acetate)', 'Lanreotide', 'Lanreotide (acetate)', '2378114-72-6']	1095.467029	-0.6617799999999934	negative	mcebio	pluskal_mce_1D1_D20_id
ROCFOIBAEVAOLQ-UHFFFAOYSA-N	ROCFOIBAEVAOLQ	Cc1ccc(CNc2c3cc(-c4ccc(CO)o4)ccc3ncn2)o1	Cc1ccc(CNc2c3cc(-c4ccc(CO)o4)ccc3ncn2)o1	ML167	['ML167', '1285702-20-6', '(5-(4-(((5-Methylfuran-2-yl)methyl)amino)quinazolin-6-yl)furan-2-yl)methanol', 'ML-167', 'CHEMBL1604618', '[5-(4-{[(5-METHYLFURAN-2-YL)METHYL]AMINO}QUINAZOLIN-6-YL)FURAN-2-YL]METHANOL', 'CID 44968231', '(5-(4-((5-methylfuran-2-yl)methylamino)quinazolin-6-yl)furan-2-yl)methanol', '[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol', 'SCHEMBL1675234', 'CHEBI:93138', 'HMS3653F11', 'HMS3744K03', 'BCP08599', 'EX-A2103', 'BDBM50342913', 's7509', 'AKOS027422750', 'CCG-267859', 'CS-7710', 'SB60879', 'NCGC00188654-01', 'NCGC00188654-02', 'NCGC00188654-04', 'AC-35934', 'AS-16662', 'DA-46387', 'HY-15951', 'SW220083-1', 'E73462', 'EN300-6479790', 'BRD-K64835161-001-01-0', 'Q27164857', '[5-[4-[(5-methyl-2-furanyl)methylamino]-6-quinazolinyl]-2-furanyl]methanol', 'NCGC00188654', 'CID44968231', 'FT-0731734', 'CID44968231; NCGC00188654', 'ML167', 'ML167', '1285702-20-6']	335.126991	2.542440000000001	both	mcebio	pluskal_mce_1D1_D20_id
SFLKJNSBBVSPFE-UHFFFAOYSA-N	SFLKJNSBBVSPFE	C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2)cc1	C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2)cc1	FIIN-3	['FIIN-3', '1637735-84-2', '2-Propenamide, N-[4-[[[[(2,6-dichloro-3,5-dimethoxyphenyl)amino]carbonyl][6-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]methyl]phenyl]-', 'N-(4-((3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)ureido)methyl)phenyl)acrylamide', 'CHEMBL4092990', 'FIIN3', 'SCHEMBL17857056', 'CHEBI:94612', 'HMS3265O09', 'BCP28774', 'EX-A2334', 'BDBM50232830', 'AKOS025287402', 'CS-5514', 'AC-33604', 'HY-18603', 'MS-31133', 'F85375', 'BRD-K43568579-001-01-9', 'Q27166436', 'N-(4-{[3-(6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]methyl}phenyl)prop-2-enamide', 'N-[4-[[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide', 'N-[4-[[[(2,6-dichloro-3,5-dimethoxyanilino)-oxomethyl]-[6-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]amino]methyl]phenyl]-2-propenamide', 'FIIN 3', 'FIIN 3;FIIN3', 'B0084-470888', 'FIIN-3', 'FIIN-3', '1637735-84-2']	690.223657	3.3960100000000013	both	mcebio	pluskal_mce_1D1_D20_id
MJXAAZHAGTZEDV-RULZGXMMSA-N	MJXAAZHAGTZEDV	CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(C)=O)C(C)C)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(N)=O)C(C)C	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C	AcPHF6 (TFA)	['AcPHF6 (TFA)', 'CHEMBL4464407', 'Acetyl-PHF6 amide (TFA)', 'Acetyl-PHF6 amide Trifluoroacetate', '878663-43-5', 'HY-P1675A', 'MFCD32666176', 'MS-31687', 'CS-0088048', '(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid', 'Acetyl-PHF6 amide', 'Ac-PHF-6', 'AcPHF6 (TFA); Ac-VQIVYK-NH2 (TFA)', 'AcPHF6 (TFA)', 'Acetyl-PHF6 amide (TFA)', None]	789.474875	-1.4158199999999983	both	mcebio	pluskal_mce_1D1_D20_id
FWKBQAVMKVZEOT-STCFVSJZSA-N	FWKBQAVMKVZEOT	CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)(C)OC(C)=O)C21CO1	CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1	Acevaltrate	"['Acevaltrate', '25161-41-5', 'Acevaltratum', 'Acevaltrate [INN]', 'Acetoxyvaltrate', 'Acetovaltrate', '(Acetyloxy)valepotriate', ""Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,2'R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester"", 'S9MFK45GY9', 'Acevaltrat', 'Acevaltrato', 'CHEBI:80704', ""1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H), 2'-oxirane)-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate, acetate)"", 'Acevaltrat [German]', 'Acevaltratum [INN-Latin]', 'Acevaltrato [INN-Spanish]', ""[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate"", 'EINECS 246-685-1', 'UNII-S9MFK45GY9', ""BUTANOIC ACID, 3-(ACETYLOXY)-3-METHYL-, (1S,2'R,6S,7AS)-4-((ACETYLOXY)METHYL)-6,7A-DIHYDRO-1-(3-METHYL-1-OXOBUTOXY)SPIRO(CYCLOPENTA(C)PYRAN-7(1H),2'-OXIRAN)-6-YL ESTER"", 'ACEVALTRATE [MART.]', '1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H),2-oxirane)-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate acetate', ""4-Acetoxymethyl-1,6,7,7a-tetrahydrocyclopenta(c)pyran-7-spiro-2'-oxiran-1,8-diyl 6-(beta-acetoxyisovalerat) 1-isovalerat oder 1-(beta-acetoxyisovalerat) 6-isovalerat"", 'CHEMBL563350', 'SCHEMBL2110695', 'DTXSID30179834', 'FWKBQAVMKVZEOT-STCFVSJZSA-N', 'HY-N2070', 'MFCD01741123', 'AKOS015896737', ""Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-6-yl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-"", 'MS-28938', 'CS-0018575', 'NS00027821', '(7-Amino-2-oxo-2H-chromen-4-yl)-acetic acid', 'A877689', 'Q15633961', ""(1S,6S,7R,7aS)-4-(Acetoxymethyl)-1-((3-methylbutanoyl)oxy)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-acetoxy-3-methylbutanoate"", 'Acevaltrate', 'Acevaltrate', '25161-41-5']"	480.199547	2.3478000000000003	missing	mcebio	pluskal_mce_1D1_D20_id
TZIZWYVVGLXXFV-FLRHRWPCSA-N	TZIZWYVVGLXXFV	CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	TRIAMCINOLONE HEXACETONIDE	['TRIAMCINOLONE HEXACETONIDE', '5611-51-8', 'Aristospan', 'Lederspan', 'TATBA', 'CL 34433', 'Tiamcinoloni hexacetonidum', 'Hexacetonido de triancinolona', 'UNII-I7GT1U99Y9', 'I7GT1U99Y9', 'DTXSID0048634', 'Tiamcinoloni hexacetonidum [INN]', 'EINECS 227-031-4', 'BRN 1413888', 'Hexatrione', 'CHEBI:9670', 'DTXCID7028560', '5-19-06-00569 (Beilstein Handbook Reference)', '9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone 21-(3,3-dimethylbutyrate)', 'Triamcinoloni hexacetonidum [INN-Latin]', 'Hexacetonide de triamcinolone [INN-French]', 'Hexacetonido de triancinolona [INN-Spanish]', 'Triamcinolone hexacetonide [USAN:USP:INN:BAN]', '[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3,3-dimethylbutanoate', 'Pregna-1,4-diene-3,20-dione, 21-(3,3-dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (11beta,16alpha)-', 'Pregna-1,4-diene-3,20-dione,21-(3,3-dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11b,16a)-', 'Aristospan (TN)', 'Triamcinoloni hexacetonidum (INN-Latin)', '(11beta,16alpha)-21-(3,3-Dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))pregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,16-alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone, 21-(3,3-dimethylbutyrate)', 'TRIAMCINOLONE HEXACETONIDE (MART.)', 'TRIAMCINOLONE HEXACETONIDE [MART.]', 'TRIAMCINOLONE HEXACETONIDE (USP-RS)', 'TRIAMCINOLONE HEXACETONIDE [USP-RS]', 'Hexacetonide de triamcinolone (INN-French)', 'Hexacetonido de triancinolona (INN-Spanish)', 'Triamcinolone hexacetonide (USAN:USP:INN:BAN)', 'TRIAMCINOLONE HEXACETONIDE (EP MONOGRAPH)', 'TRIAMCINOLONE HEXACETONIDE (USP IMPURITY)', 'TRIAMCINOLONE HEXACETONIDE [EP MONOGRAPH]', 'TRIAMCINOLONE HEXACETONIDE [USP IMPURITY]', 'Triamcinolone esacetonide', 'TRIAMCINOLONE HEXACETONIDE (USP MONOGRAPH)', 'TRIAMCINOLONE HEXACETONIDE [USP MONOGRAPH]', 'Triamcinoloni hexacetonidum', 'Hexacetonide de triamcinolone', 'Hexatrione2%', 'Triamcinolone esacetonide [DCIT]', 'NCGC00182544-01', 'CL-34433', 'triamcinolone-hexacetonide', 'triamcinolone hexace-tonide', 'SCHEMBL7543', 'TRIAMCINOLONEHEXACETONIDE', 'CHEMBL1200878', 'PREGNA-1,4-DIENE-3,20-DIONE, 21-(3,3-DIMETHYL-1-OXOBUTOXY)-9-FLUORO-11-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (11.BETA.,16.ALPHA.)-', 'Tox21_112979', 'HY-U00103', 'Triamcinolone hexacetonide (USP/INN)', 'AKOS040742777', 'CS-7139', 'TRIAMCINOLONE HEXACETONIDE [MI]', 'TRIAMCINOLONE HEXACETONIDE [INN]', 'TRIAMCINOLONE HEXACETONIDE [USAN]', '(11 beta, 16 alpha)-21-(3,3-dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy)) pregna-1,4-diene-3,20-dione', '9-fluoro-11 beta,16 alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone, 21-(3,3-dimethylbutyrate)', 'MS-29848', 'TRIAMCINOLONE HEXACETONIDE [VANDF]', 'CAS-5611-51-8', 'TRIAMCINOLONE HEXACETONIDE [WHO-DD]', 'NS00004498', 'C08185', 'D00985', 'TRIAMCINOLONE HEXACETONIDE [ORANGE BOOK]', 'Q1593246', 'Pregna-1,4-diene-3,20-dione,21-(3,3-dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)-', '(11?,16?)-21-(3,3-Dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', 'TRIAMCINOLONE HEXACETONIDE', 'Triamcinolone hexacetonide', '5611-51-8']	532.283632	4.405900000000004	both	mcebio	pluskal_mce_1D1_D21_id
LQUNNCQSFFKSSK-UHFFFAOYSA-N	LQUNNCQSFFKSSK	CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1	CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1	ZLN005	['ZLN005', '49671-76-3', '2-(4-(tert-butyl)phenyl)-1H-benzo[d]imidazole', '2-(4-tert-butylphenyl)-1H-benzimidazole', '2-(4-tert-butylphenyl)-1H-benzo[d]imidazole', 'ZLN 005', 'ZLN-005', '2-(4-TERT-BUTYLPHENYL)-1H-1,3-BENZODIAZOLE', 'CBMicro_034305', 'SCHEMBL6755306', 'CHEMBL4303368', 'GTPL13255', 'DTXSID60358473', 'EX-A690', 'TQS-168', '3WT26285WB', 'HMS3653P03', 'ZLN-005 pound>>ZLN 005', '2-(4-t-butylphenyl) benzimidazole', 'BCP08848', 'ZBA67176', '2-(4-tert-Butylphenyl)benzimidazole', 'MFCD01560221', 's7447', 'STK395157', 'AKOS003029495', 'CCG-266970', 'NCGC00371152-01', '4529-96-8', 'AC-35224', 'AS-55878', 'DA-05489', 'HY-17538', 'BIM-0034399.P001', 'SW219815-1', 'A871757', 'J-690308', '(1S,2R,3R,5S,6S,16E,18E,20R,21S)-11-Chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracycl o[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2- methylpropanoate', '2-(4-tert-Butylphenyl)-1H-benzoimidazole', 'FT-0700319', 'A13734', '2-[4-(tert-butyl)phenyl]-1H-1,3-benzimidazole', 'ZLN005', 'ZLN005', '49671-76-3']	250.146999	3.664250000000002	both	mcebio	pluskal_mce_1D1_D21_id
LMJSLTNSBFUCMU-UHFFFAOYSA-N	LMJSLTNSBFUCMU	NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1	NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1	trichlormethiazide	['trichlormethiazide', '133-67-5', 'Trichloromethiazide', 'Metahydrin', 'Naqua', 'Trichlormetazid', 'Achletin', 'Trichlormethiazid', 'Diu-Hydrin', 'Chlopolidine', 'Diurazida', 'Intromene', 'Schebitran', 'Triflumen', 'Aponorin', 'Cretonin', 'Diurese', 'Diuroral', 'Esmarin', 'Fluitran', 'Gangesol', 'Hydrotrichlorothiazide', 'Isestran', 'Flutra', 'Nakva', 'Triclordiuride', 'Anistadin', 'Carvacron', 'Kubacron', 'Tachionin', 'Tolcasone', 'Eurinol', 'Triclormetiazide', 'Trichloromethiadiazide', 'Trichlormas', 'Trichlordiuride', 'Triclormetiazida', 'Ciba 7057-Su', 'Salurin (wadel)', 'Trichlormethiazidum', '3-Dichloromethylhydrochlorothiazide', 'BRN 0629145', 'NSC 61560', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(dichloromethyl)-3,4-dihydro-, 1,1-dioxide', 'Trichlormethiazidum [INN-Latin]', 'HSDB 3406', 'EINECS 205-118-8', 'UNII-Q58C92TUN0', 'NSC-61560', '3-Dichloromethyl-6-chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', 'CHEBI:9683', 'Q58C92TUN0', '6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', 'Triclormetiazida [INN-Spanish]', 'DTXSID7023699', '3-Dichloromethyl-6-chloro-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxide', '6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', '6-Chloro-3-(dichloromethyl)3,4-dihydro-7-sulfamyl-1,2,4-benzothiadiazine-1,1-dioxide', '3-Dichloromethyl-6-chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine1,1-dioxide', '6-Chloro-3-dichloromethyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine1,1-dioxide', 'MLS000028705', 'DTXCID803699', '6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'Trichlormethiazide [USP:INN:JAN]', 'NSC61560', 'Naquasone', 'SMR000058712', 'NAQUIVAL COMPONENT TRICHLORMETHIAZIDE', 'METATENSIN COMPONENT TRICHLORMETHIAZIDE', 'TRICHLORMETHIAZIDE COMPONENT OF NAQUIVAL', 'Triclormetiazide [DCIT]', 'TRICHLORMETHIAZIDE COMPONENT OF METATENSIN', '6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', 'Triclormetiazide [Italian]', 'Triclormetiazida (INN-Spanish)', 'Trichlormethiazidum (INN-Latin)', 'TRICHLORMETHIAZIDE (MART.)', 'TRICHLORMETHIAZIDE [MART.]', 'TRICHLORMETHIAZIDE (USP-RS)', 'Trichlormethiazide (USP:INN:JAN)', 'TRICHLORMETHIAZIDE [USP-RS]', '(+/-)-6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE', '2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE, 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-, 1,1-DIOXIDE, (+/-)-', 'TRICHLORMETHIAZIDE (USP MONOGRAPH)', 'TRICHLORMETHIAZIDE [USP MONOGRAPH]', 'Naqua (TN)', 'trichloromethiazide, 6', 'SR-01000000284', 'NCGC00016398-01', 'CAS-133-67-5', 'Prestwick_1020', 'Spectrum_000520', 'Opera_ID_1588', 'Prestwick0_000825', 'Prestwick1_000825', 'Prestwick2_000825', 'Prestwick3_000825', 'Spectrum2_000948', 'Spectrum3_001373', 'Spectrum4_000367', 'Spectrum5_001074', '3-(Dichloromethyl)-6-chloro-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', '6-Chloro-3-dichloromethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide', 'CHEMBL1054', 'NCIOpen2_007750', 'Trichlormethiazide, >=98%', 'SCHEMBL25492', 'BSPBio_000749', 'BSPBio_002926', 'KBioGR_000833', 'KBioSS_001000', 'Trichlormethiazide (Achletin)', '(+-)-6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'MLS001076545', 'DivK1c_000366', 'SPECTRUM1500590', 'SPBio_000916', 'SPBio_002670', 'TRICHLORMETHIAZIDE [MI]', 'BPBio1_000825', 'GTPL7314', 'TRICHLORMETHIAZIDE [INN]', 'TRICHLORMETHIAZIDE [JAN]', 'BDBM26998', 'HMS501C08', 'KBio1_000366', 'KBio2_001000', 'KBio2_003568', 'KBio2_006136', 'KBio3_002146', 'TRICHLORMETHIAZIDE [HSDB]', 'C03AA06', 'TRICHLORMETHIAZIDE [VANDF]', 'NINDS_000366', 'HMS1570F11', 'HMS1921G13', 'HMS2090G08', 'HMS2092O19', 'HMS2097F11', 'HMS2235K21', 'HMS3371B09', 'HMS3655I17', 'HMS3714F11', 'Pharmakon1600-01500590', 'TRICHLORMETHIAZIDE [WHO-DD]', 'HY-B0235', 'Tox21_110421', 'MFCD00057315', 'NSC757368', 's1667', 'Trichlormethiazide (JP17/USP/INN)', 'AKOS024374993', 'Tox21_110421_1', 'CCG-212834', 'DB01021', 'NSC-757368', 'TRICHLORMETHIAZIDE [GREEN BOOK]', '6-Chloro-3-(dichloromethyl)3,4-dihydro-7-sulfamoyl-1,2,4-benzothiadiazine-1,1-dioxide', '6-chloro-3-dichloromethyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', 'IDI1_000366', 'TRICHLORMETHIAZIDE [ORANGE BOOK]', 'NCGC00018302-02', 'NCGC00018302-03', 'NCGC00018302-04', 'NCGC00018302-07', 'NCGC00018302-08', 'NCGC00089756-02', 'NCGC00089756-03', '1ST10693', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(dichloromethyl)-3,4-dihydro-, 1,1-dioxide, (+-)-', 'AS-56976', 'SBI-0051544.P002', 'WLN: T66 BSWM EM DHJ DYGG HG ISZW', 'AB00052117', 'NS00009500', 'SW197095-3', 'T1318', 'Trichlormethiazide Metahydrin Naqua Trichlorex', 'C07767', 'C72338', 'D00658', 'AB00052117-15', 'AB00052117_16', 'AB00052117_17', 'A908323', 'Q-201860', 'Q2072745', 'SR-01000000284-2', 'SR-01000000284-4', 'BRD-A28940325-001-05-9', 'BRD-A28940325-001-15-8', 'Z1562203528', '6-Chloro-3-(dichloromethyl)3,2,4-benzothiadiazine-1,1-dioxide', 'Trichlormethiazide, United States Pharmacopeia (USP) Reference Standard', '3-(Dichloromethyl)-6-chloro-7-sulfamoyl-3,2,4-benzothiadiazine 1,1-dioxide', '3-(Dichloromethyl)-6-chloro-7-sulfamoyl-3,2,4-benzothiadiazine-1,1-dioxide', '6-Chloro-3-(dichloromethyl)-3,2,4-benzothiadiazine-7-sulfonamide1,1-dioxide', '6-chloro-3-(dichloromethyl)-3,4-dihydro-2h-1,2,4-benzothiadiazine-7-sulfonamid', '6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-thiadiazine-7-sulfonamide 1,1-dioxide', '(3RS)-6-Chloro-3-dichloromethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '2H-1,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(dichloromethyl)-3,4-dihydro-, 1,1-dioxide', '6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1??,2,4-benzothiadiazine-7-sulfonamide', '6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZO THIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE', 'LMJSLTNSBFUCMU-UHFFFAOYSA-N', 'FT-0746865', '6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1?^{6},2,4-benzothiadiazine-7-sulfonamide', 'trichlormethiazide', 'Trichlormethiazide', '133-67-5']	378.902181	0.2243700000000007	negative	mcebio	pluskal_mce_1D1_D21_id
IXTMWRCNAAVVAI-UHFFFAOYSA-N	IXTMWRCNAAVVAI	CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1	CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1	Dofetilide	['Dofetilide', '115256-11-6', 'Tikosyn', 'Dofetilida', 'Dofetilidum', 'UK 68798', 'Dofetilidum [INN-Latin]', 'Dofetilida [INN-Spanish]', 'UK-68798', 'UK-68,798', 'N-(4-(2-(methyl(2-(4-(methylsulfonamido)phenoxy)ethyl)amino)ethyl)phenyl)methanesulfonamide', 'UNII-R4Z9X1N2ND', 'R4Z9X1N2ND', 'beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide', 'CHEBI:4681', 'Dofetilide (Tikosyn)', 'DTXSID5046433', 'HSDB 7927', 'Methanesulfonamide, N-[4-[2-[methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]-', 'CHEMBL473', 'N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide', 'DTXCID3026433', 'Dofetilide [USAN:USP:INN:BAN]', '1-(4-Methanesulphonamidophenoxy)-2-[N-(4-methanesulphonamidophenethyl)-N-methylamino]ethane', 'N-[4-[2-[Methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide', 'Methanesulfonamide, N-(4-(2-(methyl(2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)-', 'NCGC00164549-01', 'UK 68789', 'Dofetilidum (INN-Latin)', 'Dofetilida (INN-Spanish)', 'DOFETILIDE (MART.)', 'DOFETILIDE [MART.]', '1-MSPMPE', 'DOFETILIDE (USP-RS)', 'DOFETILIDE [USP-RS]', 'DOFETILIDE (USP MONOGRAPH)', 'DOFETILIDE [USP MONOGRAPH]', 'Xelide', 'Dofetilide (USAN:USP:INN:BAN)', 'C19H27N3O5S2', 'N-(4-{2-[methyl(2-{4-[(methylsulfonyl)amino]phenoxy}ethyl)amino]ethyl}phenyl)methanesulfonamide', 'SMR000466333', 'Tikosyn (TN)', 'CAS-115256-11-6', 'UK 68,798', '1-(4-methanesulphonamidophenoxy)-2-(n-(4-methanesulphonamidophenethyl)-n-methylamino)ethane', 'N-(4-(2-(methyl(2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)methanesulfonamide', 'Dofetilide- Bio-X', 'DOFETILDE', '1-(4-methanesulfonamidophenoxy)-2-(N-(4-methanesulfonamidophenethyl)-N-methylamine)ethane', 'UK68798', 'Dofetilide (>90%)', 'DOFETILIDE [MI]', 'DOFETILIDE [INN]', 'DOFETILIDE [JAN]', 'DOFETILIDE [USAN]', 'DOFETILIDE [VANDF]', 'DOFETILIDE [WHO-DD]', 'SCHEMBL16135', 'Dofetilide (JAN/USP/INN)', 'MLS000759442', 'MLS001424185', 'MLS006010154', 'DOFETILIDE [EMA EPAR]', 'GTPL2604', 'DOFETILIDE [ORANGE BOOK]', 'Dofetilide, >=98% (HPLC)', 'C01BD04', 'IXTMWRCNAAVVAI-UHFFFAOYSA-N', 'HMS2051N14', 'HMS2089F03', 'HMS2232H19', 'HMS3261G03', 'HMS3370B18', 'HMS3393N14', 'HMS3655A17', 'HMS3715H20', 'BCP04770', 'HY-B0232', 'Tox21_112178', 'Tox21_500351', '1-(4-Methanesulfonamidophenoxy)-2-', 'AC-385', 'BDBM50031720', 'HB1078', 'MFCD00869707', 'NSC786034', 's1658', 'AKOS005259921', 'Tox21_112178_1', 'BCP9000619', 'CCG-101037', 'DB00204', 'NC00287', 'NSC-786034', 'UK68789', 'MRF-0000317', 'N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methyl-amino]ethyl]phenyl]methanesulfonamide', 'NCGC00164549-02', 'NCGC00261036-01', 'BD164377', 'BCP0726000009', 'FT-0631076', 'NS00068338', 'SW197667-2', 'C07751', 'D00647', 'H11953', 'AB00639976-06', 'AB00639976-08', 'AB00639976_09', 'A803396', 'EN300-19768191', 'SR-01000759368', 'J-003271', 'Q3712521', 'SR-01000759368-4', 'BRD-K86887724-001-05-6', 'Dofetilide, United States Pharmacopeia (USP) Reference Standard', '.BETA.-((P-METHANESULFONAMIDOPHENETHYL)METHYLAMINO)METHANESULFONO-P-PHENETIDIDE', '1-(4-Methansulphonamidophenoxy)-2-[N-(4-methanesulphonamidophenethyl)-N-methylamino]ethane', 'N-[4-[2-[2-(4-methanesulfonamidophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfonamide', '(Dofetilide) N-[4-(2-{[2-(4-Methanesulfonylamino-phenyl)-ethyl]-methylamino}-ethoxy)-phenyl]-methanesulfonamide', '1-(4-Methanesulphonamidophenoxy)-2-[N-(4-methanesulphonamidophenethyl)-N-methylamino] ethane', 'N-(4-(2-(methyl(2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)-methanesulfonamide', 'N-[4-(2-{[2-(4-methanesulfonamidophenoxy)ethyl](methyl)amino}ethyl)phenyl]methanesulfonamide', 'N-[4-(2-{[2-(4-methanesulfonamidophenyl)ethyl](methyl)amino}ethoxy)phenyl]methanesulfonamide', 'N-[4-(2-{[2-(4-methanesulfonylamino-phenoxy)-ethyl]-methyl-amino}-ethyl)-phenyl]-methanesulfonamide', 'N-[4-(2-{[2-(4-Methanesulfonylamino-phenyl)-ethyl]-methyl-amino}-ethoxy)-phenyl]-methanesulfonamide (dofetilide)', 'N-[4-(2-{[2-(4-Methanesulfonylamino-phenyl)-ethyl]-methyl-amino}-ethoxy)-phenyl]-methanesulfonamide (UK-68798)', 'N-[4-(2-{[2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-METHYL-AMINO}-ETHOXY)-PHENYL]-METHANESULFONAMIDE DOFETILIDE', 'ACT04222', 'DB-041252', 'Dofetilide', 'Dofetilide', '115256-11-6']	441.139213	0.704560000000001	both	mcebio	pluskal_mce_1D1_D21_id
AGBSXNCBIWWLHD-FQEVSTJZSA-N	AGBSXNCBIWWLHD	COc1ncc(-c2nc3c(C(c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1	COc1ncc(-c2nc3c([C@H](c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1	Siremadlin	['Siremadlin', '1448867-41-1', 'HDM-201', 'HDM201', 'NVP-HDM 201', 'NVP-HDM201', 'Siremadlin [USAN]', 'Pyrrolo[3,4-d]imidazol-4(1H)-one, 5-(5-chloro-1,2-dihydro-1-methyl-2-oxo-3-pyridinyl)-6-(4-chlorophenyl)-2-(2,4-dimethoxy-5-pyrimidinyl)-5,6-dihydro-1-(1-methylethyl)-, (6S)-', 'Siremadlin (NVP-HDM201)', '(6S)-5-(5-chloro-1,2-dihydro-1-methyl-2-oxo-3-pyridinyl)-6-(4-chlorophenyl)-2-(2,4-dimethoxy-5-pyrimidinyl)-5,6-dihydro-1-(1-methylethyl)-Pyrrolo[3,4-d]imidazol-4(1H)-one', '0282IF4JC8', '(S)-5-(5-Chloro-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-isopropyl-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one', '(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one', 'Pyrrolo(3,4-d)imidazol-4(1H)-one, 5-(5-chloro-1,2-dihydro-1-methyl-2-oxo-3-pyridinyl)-6-(4-chlorophenyl)-2-(2,4-dimethoxy-5-pyrimidinyl)-5,6-dihydro-1-(1-methylethyl)-, (6S)-', 'HDM201,Siremadlin', 'SIREMADLIN [INN]', 'Hdm 201', 'NVP-HDM201-NX', 'SIREMADLIN [WHO-DD]', 'NVP HDM 201', 'UNII-0282IF4JC8', 'CHEMBL3653256', 'HDM 201 [WHO-DD]', 'SCHEMBL15142060', 'AMY1856', 'NVP-HDM201; HDM201', 'BDBM129823', 'BCP20814', 'EX-A1631', 'NSC804520', 's8606', 'WHO 10869', 'AKOS032946672', 'CS-7654', 'NSC-804520', '(6S)-5-(5-chloro-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-(propan-2-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one', 'AC-35642', 'AS-75314', 'BH166424', 'HY-18658', 'D71172', 'A902703', 'US8815926, 102', '(4S)-5-(5-chloro-1-methyl-2-oxopyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one', '5-chloro-3-[(6S)-6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-oxo-1-(propan-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-d]imidazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one', '9QW', 'J3.619.530D', 'A16834', 'Siremadlin', 'Siremadlin', '1448867-41-1']	554.123609	3.7438100000000025	positive	mcebio	pluskal_mce_1D1_D21_id
BNAUPWAOLQXQJZ-KPOBHBOGSA-N	BNAUPWAOLQXQJZ	CC(NC(=O)C1CNCC1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1	C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1	CWHM-1008	['CWHM-1008', '2362539-97-5', 'CHEMBL4436020', 'BDBM50523414', 'AKOS040732884', 'MS-26937', 'HY-111746', 'CS-0090724', 'G16670', '(3R,4S)-N-[(1S)-1-[4-(dimethylamino)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide', 'CWHM-1008', 'CWHM-1008', '2362539-97-5']	405.202797	3.407060000000002	positive	mcebio	pluskal_mce_1D1_D21_id
UKOQVLAXCBRRGH-UHFFFAOYSA-N	UKOQVLAXCBRRGH	CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1	CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1	DB289	"['DB289', 'DTXSID10870377', ""N'-methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide"", 'CID 459963', ""4,4'-(Furan-2,5-diyl)bis(N'-methoxybenzene-1-carboximidamide)"", '186953-56-0', 'DB-289', 'Pafuramidine', 'Pafuramidine [INN]', ""N'-methoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide"", 'H1VG379J2X', 'DB289 cpd', 'UNII-H1VG379J2X', 'CHEMBL319669', 'SCHEMBL12348156', 'CS-1470', 'DB06532', 'HY-14932', 'MS-25808', 'F84953', 'A926868', ""4,4'-(Furan-2,5-diyl)bis(N-methoxybenzimidamide)"", ""4,4'-(FURAN-2,5-DIYL)BIS(N-METHOXYBENZENECARBOXIMIDAMIDE)"", ""BENZENECARBOXIMIDAMIDE, 4,4'-(2,5-FURANDIYL)BIS(N-METHOXY-"", 'DB289', 'Pafuramidine', '186953-56-0']"	364.15354	2.27754	positive	mcebio	pluskal_mce_1D1_D21_id
ISQAPFMBJFZOLG-UHFFFAOYSA-N	ISQAPFMBJFZOLG	CC(C)(C)Oc1c(O)ccc(CCC(C)(C)N2Cc3c(cc(S(C)(=O)=O)cc3)C2)c1	CC(C)(C)Oc1c(O)ccc(CCC(C)(C)N2Cc3c(cc(S(C)(=O)=O)cc3)C2)c1	1802632-22-9	['1802632-22-9', 'Sigma-2 receptor antagonist 1', 'CT-1812', 'CT1812', '2-(tert-butoxy)-4-(3-methyl-3-(5-(methylsulfonyl)isoindolin-2-yl)butyl)phenol', '0661V34NTV', '2-tert-Butoxy-4-(3-(5-methanesulfonyl-1-1,3-dihydro-isoindol-1-yl)-3-methyl-butyl)-phenol', '4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol', 'UNII-0661V34NTV', 'CHEMBL4846092', 'SCHEMBL16972400', 'BDBM349547', 'BCP30368', 'EX-A2998', 'ZB1519', 'AKOS040742633', 'AT24038', 'MS-27690', 'HY-111669', 'CS-0089606', 'US10207991, Ex. Cpd. No. 62', 'A935876', 'CT 1812; CT1812;Sigma-2 receptor antagonist 1', '2243184-39-4', '1802632-22-9', 'Sigma-2 receptor antagonist 1', '1802632-22-9']	431.21303	3.503040000000003	positive	mcebio	pluskal_mce_1D1_D21_id
HVIGNZUDBVLTLU-MRXNPFEDSA-N	HVIGNZUDBVLTLU	COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1	COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1	AZD-0364	['AZD-0364', 'AZD0364', '2097416-76-5', 'tizaterkib', 'VO9KX45QIQ', 'CHEMBL4482864', '(6R)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one', '(R)-7-(3,4-difluorobenzyl)-6-(methoxymethyl)-2-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-6,7-dihydroimidazo[1,2-a]pyrazin-8(5H)-one', '(6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one', '(R)-7-(3,4-Difluorobenzyl)-6-(methoxymethyl)-2-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-6,7-dihydroimidazo(1,2-a)pyrazin-8(5H)-one', 'TIZATERKIB [INN]', 'UNII-VO9KX45QIQ', 'SCHEMBL18839079', 'GTPL11674', 'ATG-017', 'AMY14750', 'AZD 0364', 'BCP29508', 'EX-A1812', 'BDBM50505988', 'MFCD31631580', 'NSC808790', 's8708', 'AKOS037648851', 'AZD0364; AZD 0364', 'AT10135', 'AZD0364 pound ATG-017 pound(c)', 'NSC-808790', 'AC-36188', 'BA166426', 'BS-15828', 'HY-111483', 'CS-0042190', 'Q50825500', '(6R)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-2-{5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl}-5H,6H-imidazo[1,2-a]pyrazin-8-one', 'LHZ', 'AZD-0364', 'AZD-0364', '2097416-76-5']	494.199028	1.7694499999999993	both	mcebio	pluskal_mce_1D1_D21_id
SQOCEMCKYDVLMM-UHFFFAOYSA-N	SQOCEMCKYDVLMM	Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1	Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1	Seltorexant	['Seltorexant', '1293281-49-8', 'JNJ-42847922', '[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone', '(5-(4,6-Dimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)methanone', '2-{5-[2-fluoro-6-(2H-1,2,3-triazol-2-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}-4,6-dimethylpyrimidine', 'MIN-202', 'Seltorexant [USAN]', 'Seltorexant (USAN/INN)', 'GTPL9308', 'SCHEMBL1671257', 'CHEMBL3597971', 'JNJ-922', 'SQOCEMCKYDVLMM-UHFFFAOYSA-N', 'BDBM118454', 'EX-A4759', 'AKOS032954213', 'SB19652', 'JNJ42847922', 'AC-36998', 'MS-26993', 'HY-109012', 'CS-0030510', 'D11269', 'E77321', 'EN300-22831084', 'US8653263, 107', '((3aR,6aS)-5-(4,6-dimethylpyrimidin- 2-yl)hexahydropyrrolo(3,4-c)pyrrol-2(1H)-yl)(2-fluoro- 6-(2H-1,2,3-triazol-2-yl)phenyl)methanone', '[5-(4,6-Dimethyl-pyrimidin-2-yl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-(2-fluoro-6-[1,2,3]triazol-2-yl-phenyl)-methanone', 'Seltorexant (hydrochloride)', 'Seltorexant hydrochloride', '1293284-49-7', '[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;hydrochloride', 'JNJ-42847922 hydrochloride', 'SCHEMBL17270584', 'AKOS040737861', 'HY-109012A', 'MS-27999', 'CS-0114023', '(2-Fluoro-6-(2h-1,2,3-triazol-2-yl)phenyl)(hexahydro-2-(4,6-dimethylpyrimidin-2-yl)pyrrolo[3,4-c]pyrrol-5(1h)-yl)methanone hydrochloride', 'JNJ-42847922JNJ-42847922', 'JNJ-42847922 (hydrochloride)', 'Seltorexant', 'Seltorexant (hydrochloride)', '1293284-49-7']	407.186987	1.2868899999999994	positive	mcebio	pluskal_mce_1D1_D21_id
WVXNSAVVKYZVOE-UHFFFAOYSA-N	WVXNSAVVKYZVOE	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1	REBASTINIB	"['REBASTINIB', '1020172-07-9', 'DCC-2036', 'DCC-2036 (Rebastinib)', 'DCC 2036', '4-(4-(3-(3-(tert-butyl)-1-(quinolin-6-yl)-1H-pyrazol-5-yl)ureido)-3-fluorophenoxy)-N-methylpicolinamide', 'DCC2036', 'Rebastinib [USAN]', 'CHEBI:62166', 'DP-1919', 'DCC-2036 FREE BASE', ""N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea"", 'Rebastinib (USAN)', 'MFCD19443646', '4-[4-({[3-Tert-Butyl-1-(Quinolin-6-Yl)-1h-Pyrazol-5-Yl]carbamoyl}amino)-3-Fluorophenoxy]-N-Methylpyridine-2-Carboxamide', '4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', '75017Q6I97', '2-Pyridinecarboxamide, 4-[4-[[[[3-(1,1-dimethylethyl)-1-(6-quinolinyl)-1H-pyrazol-5-yl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '1-[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-3-{2-fluoro-4-[2-(methylcarbamoyl)pyridin-4-yloxy]phenyl}urea', '4-[4-[(5-Tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide,4-methylbenzenesulfonic acid;4-[4-[(5-Tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide,4-methylbenzenesulfonic acid', 'Rebastinib [USAN:INN]', '3qri', '3qrj', 'UNII-75017Q6I97', '2-PYRIDINECARBOXAMIDE, 4-(4-((((3-(1,1-DIMETHYLETHYL)-1-(6-QUINOLINYL)-1H-PYRAZOL-5-YL)AMINO)CARBONYL)AMINO)-3-FLUOROPHENOXY)-N-METHYL-', 'DP 1919', 'REBASTINIB [INN]', 'DCC-2036; Rebastinib', 'REBASTINIB [WHO-DD]', 'MLS006011270', 'GTPL9173', 'SCHEMBL2034290', 'CHEMBL1738757', 'DTXSID40144533', 'BDBM185674', 'HMS3656H07', 'HMS3672I07', 'AMY39865', 'BCP02345', 'EX-A2046', 'NSC774831', 'NSC800863', 's2634', 'AKOS025404839', 'BCP9000591', 'CCG-264972', 'CS-1038', 'DB13005', 'NSC-774831', 'NSC-800863', 'SB16618', 'NCGC00263172-01', 'NCGC00263172-09', '4-(4-(3-(3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl)ureido)-3-fluorophenoxy)-N-methylpicolinamide', 'AC-30301', 'AS-17048', 'DA-34916', 'HY-13024', 'SMR004703020', 'SY259195', 'NS00072865', 'SW219251-1', 'D10334', 'Q27088522', '4-(3-fluoro-4-(((3-(2-methyl-2-propanyl)-1-(6-quinolinyl)-1H-pyrazol-5-yl)carbamoyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide', '4-(4-(((3-TERT-BUTYL-1-(QUINOLIN-6-YL)-1H-PYRAZOL-5-YL)CARBAMOYL(AMINO)-3-FLUOROPHENOXY)-N-METHYLPYRIDIN-2-CARBOXAMIDE', '4-[4-[3-[3-(tert-Butyl)-1-(6-quinolyl)-5-pyrazolyl]ureido]-3-fluorophenoxy]-N-methylpicolinamide', ""N-(3-(1,1-DIMETHYLETHYL)-1-(QUINOLIN-6-YL)-1H-PYRAZOL-5-YL)-N'-(2-FLUORO-4-((2- (METHYLCARBAMOYL)PYRIDIN-4-YL)OXY)PHENYL)UREA"", 'FT-0760974', 'J3.653.310B', 'REBASTINIB', 'Rebastinib', '1020172-07-9']"	553.223766	3.6341100000000015	both	mcebio	pluskal_mce_1D1_D22_id
SZMJVTADHFNAIS-BJMVGYQFSA-N	SZMJVTADHFNAIS	Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1	Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1	tucidinostat	['tucidinostat', '1616493-44-7', 'Epidaza', 'HBI-8000', 'CS-055', '743438-44-0', '(E)-N-(2-amino-4-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide', 'De-5-fluoro 4-Fluorochidamide', 'Tucidinostat [USAN]', 'Chidamide [WHO-DD]', '87CIC980Y0', 'CS 055', 'N-(2-amino-4-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide', 'N-(2-Amino-4-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide', 'N-(2-Amino-4-fluorophenyl)-4-(((1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)benzamide', 'Benzamide, N-(2-amino-4-fluorophenyl)-4-((((2E)-1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)-', 'Benzamide, N-(2-amino-4-fluorophenyl)-4-(((1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)-', 'Tucidinostat HCl', 'Epidaza in China', 'Epidaza (TN)', 'TUCIDINOSTAT [INN]', 'TUCIDINOSTAT [JAN]', 'TUCIDINOSTAT [WHO-DD]', 'UNII-87CIC980Y0', 'Tucidinostat (JAN/USAN/INN)', 'CHEMBL3621988', 'SCHEMBL13815849', 'CHEBI:135918', 'N-(2-amino-4-fluorophenyl)-4-{[(2E)-3-(pyridin-3-yl)prop-2-enamido]methyl}benzamide', 'DTXSID701032295', 'EX-A3245', 'BDBM50457079', 'AKOS027323972', 'DB06334', 'Chidamide; HBI-8000; CS-055 HCl', 'BS-15501', '1ST179933', 'HY-109015', 'CS-0030513', 'NS00073423', 'A51185', 'D10993', 'A899933', 'Q19903814', 'Benzamide, N-(2-amino-4-fluorophenyl)-4-(((1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)-Benzamide, N-(2-amino-4-fluorophenyl)-4-((((2E)-1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)-', 'N-(2-AMINO-4-FLUOROPHENYL)-4-(((2E)-3-(PYRIDIN-3-YL)PROP- 2-ENAMIDO)METHYL)BENZAMIDE', 'N-(2-amino-4-fluorophenyl)-4-{(3-(pyridin-3-yl)prop-2-enamido)methyl}benzamide N-(2-amino-4-fluorophenyl)-4-{((2E)-3-(pyridin-3-yl)prop-2-enamido)methyl}benzamide', 'CS055', 'Chidamide; HBI-8000; CS 055', 'tucidinostat', 'Tucidinostat', '1616493-44-7']	390.149204	2.4594499999999995	both	mcebio	pluskal_mce_1D1_D22_id
FECQXVPRUCCUIL-UHFFFAOYSA-N	FECQXVPRUCCUIL	Nc1nc2c(ccc3ccccc32)s1	Nc1nc2c(ccc3ccccc32)s1	40172-65-4	['40172-65-4', 'Naphtho[1,2-d]thiazol-2-amine', 'SKA-31', '2-Amino-beta-naphthothiazole', 'SKA 31', 'Naphtho[1,2-d]thiazol-2-ylamine', '2-Aminonaphthiazole', 'naphtho[1,2-d][1,3]thiazol-2-amine', 'benzo[e][1,3]benzothiazol-2-amine', '2-Aminonaphtho(1,2-d)thiazole', '2-Aminonaphtho[1,2-d]thiazole', 'SW12CAS9T7', 'C11H8N2S', '2-Amino-.beta.-naphthothiazole', 'Naphtho(1,2-d)thiazol-2-amine', 'NSC-6278', 'MFCD00051329', 'NSC6278', 'NSC 6278', 'EINECS 254-822-1', 'thiazol-2-amine, 4', 'UNII-SW12CAS9T7', 'SKA31', 'Oprea1_123745', 'Oprea1_842194', 'MLS001143367', '2-Aminonaphtho(1,2)thiazole', 'F1386-0401', 'GTPL2335', 'SCHEMBL1801464', 'CHEMBL1709719', 'DTXSID2068216', 'BDBM31193', 'naphtho[1,2-d]thiazole-2-amine', 'HMS2791B03', 'HMS3414E13', 'HMS3678E13', 'AMY36754', 'BCP30681', 'HB1050', 'AKOS000111744', 'CCG-276748', 'CS-W015606', '2-AMINO-NAPHTHO[1,2-D]THIAZOLE', 'BS-17220', 'SKA-31, >=98% (HPLC)', 'SMR000473202', '.ALPHA.-NAPHTHOTHIAZOLE, 1-AMINO-', 'HY-111655', 'NAPHTHO(1,2-D)THIAZOLE, 2-AMINO-', 'BB 0216544', 'EU-0033434', 'FT-0611254', 'Naphtho[1,2-d][1,3]thiazol-2-ylamine #', 'NS00030733', 'EN300-02524', 'SR-01000389020', 'SR-01000389020-1', 'Q27088806', 'Z56887668', 'F0349-2149', '111886-81-8', 'SKA 31; SKA31;Naphtho[1,2-d]thiazol-2-ylamine; 2-Amino-beta-naphthothiazole; 2-Aminonaphthiazole', 'ALBB-031233', 'STK396352', '40172-65-4', 'SKA-31', '40172-65-4']	200.040819	1.7942500000000003	positive	mcebio	pluskal_mce_1D1_D22_id
VYXWHVDEWWHDLH-LJAQVGFWSA-N	VYXWHVDEWWHDLH	COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OCC3Cc5ccccc5N3C(C)=O)c4)cc2)nc1	COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1	AM679	['AM679', '1206880-66-1', 'AM-679', '65KJ8P7M9D', 'CHEMBL595092', '(S)-3-(5-((1-acetylindolin-2-yl)methoxy)-3-(tert-butylthio)-1-(4-(5-methoxypyrimidin-2-yl)benzyl)-1H-indol-2-yl)-2,2-dimethylpropanoic acid', 'UNII-65KJ8P7M9D', 'SCHEMBL503239', 'BDBM50304903', 'AKOS025149104', 'CS-0935', 'NCGC00379075-01', 'NCGC00379075-02', 'HY-14460', 'MS-31142', '1H-INDOLE-2-PROPANOIC ACID, 5-(((2S)-1-ACETYL-2,3-DIHYDRO-1H-INDOL-2-YL)METHOXY)-3-((1,1-DIMETHYLETHYL)THIO)-1-((4-(5-METHOXY-2-PYRIMIDINYL)PHENYL)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-', '1H-Indole-2-propanoic acid, 5-(((2S)-1-acetyl-2,3-dihydro-1H-indol-2-yl)methoxy)-3-((1,1-dimethylethyl)thio)-1-((4-(5-methoxy-2-pyrimidinyl)phenyl)methyl)-alpha,alpha-dimethyl-', '3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid', 'AM-679;AM 679', 'A14994', 'AM679', 'AM679', '1206880-66-1']	692.303242	5.669690000000005	both	mcebio	pluskal_mce_1D1_D22_id
WQBCHXWMHQMQKW-PSQAKQOGSA-N	WQBCHXWMHQMQKW	[N-]=[N+]=NC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O	[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	3'-Azido-3'-deoxy-beta-L-uridine	"[""3'-Azido-3'-deoxy-beta-L-uridine"", '2095417-28-8', '1-[(2S,3S,4R,5R)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', 'AKOS040744144', 'MS-23801', 'PD102296', 'HY-111642', 'CS-0089196', ""3'-Azido-3'-deoxy-beta-L-uridine"", ""3'-Azido-3'-deoxy-beta-L-uridine"", '2095417-28-8']"	269.076018	0.2658799999999999	missing	mcebio	pluskal_mce_1D1_D22_id
HBZBAMXERPYTFS-SECBINFHSA-N	HBZBAMXERPYTFS	O=C(O)C1CSC(c2nc3c(cc4NCCc4c3)s2)=N1	O=C(O)[C@H]1CSC(c2nc3c(cc4NCCc4c3)s2)=N1	CycLuc1	['CycLuc1', '1247879-16-8', '(S)-2-(6,7-Dihydro-5H-thiazolo[4,5-f]indol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid', '(4S)-2-(6,7-dihydro-5H-pyrrolo[3,2-f][1,3]benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid', 'Luciferase substrate', 'CycLuc1(Luciferase substrate)?', 'SCHEMBL20710917', 'EX-A3820', 'AKOS027254255', '(4S)-2-(6,7-Dihydro-5H-pyrrolo[3,2-f]benzothiazol-2-yl)-4,5-dihydro-4-thiazolecarboxylic acid', 'MS-24414', 'PD102280', 'HY-111653', 'CS-0089228', '2-(6,7-Dihydro-5H-pyrrolo[3,2-f]benzothiazole-2-yl)-4,5-dihydrothiazole-4beta-carboxylic acid', 'CycLuc1', 'CycLuc1', '1247879-16-8']	305.029269	1.2924499999999997	missing	mcebio	pluskal_mce_1D1_D22_id
BATCTBJIJJEPHM-UHFFFAOYSA-N	BATCTBJIJJEPHM	O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1	O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1	PF-04457845	['PF-04457845', '1020315-31-4', 'PF 04457845', 'N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide', 'PF04457845', 'H4C81M8YYW', '1-Piperidinecarboxamide, N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-', 'CHEMBL1651534', 'PF-4457845', 'N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide', 'N-pyridazin-3-yl-4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzylidene)piperidine-1-carboxamide', 'N-Pyridazin-3-yl-4-[(3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl)methylidene]piperidine-1-carboxamide', '1-Piperidinecarboxamide, N-3-pyridazinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methylene)-', '1-Piperidinecarboxamide, N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-;1-Piperidinecarboxamide, N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-', 'N-3-Pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-1-piperidinecarboxamide', 'N-Pyridazin-3-yl-4-((3-(5-(trifluoromethyl)pyridin-2-yl)oxyphenyl)methylidene)piperidine-1-carboxamide', 'UNII-H4C81M8YYW', 'Redafamdastat', 'C23H20F3N5O2', 'redafamdastat [INN]', 'compound 23 [PMID: 21666860]', 'GTPL6694', 'SCHEMBL1010408', 'DTXSID00144539', 'BCP05805', 'EX-A2309', 'BDBM50335377', 'MFCD18782721', 's2421', 'AKOS027338651', 'CS-0868', 'DB12012', 'SB17493', 'NCGC00378983-01', 'NCGC00378983-03', 'AC-36022', 'AS-74797', 'HY-14376', 'N-(Pyridazin-3-yl)-4-(3-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzylidene)piperidine-1-carboxamide', 'NS00072877', 'A855972', 'PF-04457845, >=98% (HPLC)', 'Q7119045', 'N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxami', 'PF-04457845', 'PF-04457845', '1020315-31-4']	455.15691	3.9791500000000033	positive	mcebio	pluskal_mce_1D1_D22_id
LSPANGZZENHZNJ-UHFFFAOYSA-N	LSPANGZZENHZNJ	COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1	COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1	153436-54-5	['153436-54-5', 'N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine', 'PD153035', 'PD-153035', 'pd 153035', '4-(3-BROMOANILINO)-6,7-DIMETHOXYQUINAZOLINE', 'SU-5271', 'NSC-669364', 'AG-1517', '4-(3-bromophenylamino)-6,7-dimethoxyquinazoline', 'WHI-P-79', 'TC62B68RSL', '(3-Bromophenyl)(6,7-dimethoxyquinazolin-4-yl)amine', 'CHEMBL29197', '4-QUINAZOLINAMINE, N-(3-BROMOPHENYL)-6,7-DIMETHOXY-', '4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinazoline', '4-((3-bromophenyl)amino)-6,7-dimethoxyquinazoline', 'UNII-TC62B68RSL', 'SR-01000597835', 'GI 230329A', 'N-(3-BROMOPHENYL)-6,7-DIMETHOXY-4-QUINAZOLINAMINE', 'Tocris-1037', 'SCHEMBL9423', 'AG-1517 HCl', 'BDBM3032', 'CHEBI:91076', 'LSPANGZZENHZNJ-UHFFFAOYSA-', 'DTXSID80165328', 'LSPANGZZENHZNJ-UHFFFAOYSA-N', 'BCP00569', 'EX-A1235', 'AG1517', 'HSCI1_000100', 'MFCD00934896', 's6546', 'AKOS003676410', 'BCP9001062', 'CS-0143', 'DS-1673', 'NSC 669364', 'NCGC00024956-01', 'NCGC00024956-02', 'NCGC00024956-04', 'NCGC00024956-18', 'NCGC00024956-19', 'AC-32897', 'AM808088', 'HY-14346', 'FT-0643505', 'PD 153035(AG-1517)', 'A15258', 'K00043', 'N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-', 'J-009016', 'J-523873', 'SR-01000597835-2', 'BRD-K26603252-001-01-9', 'Q27163047', 'PD 153035 - CAS 153436-54-5', 'PD153035;SU-5271; AG1517; ZM 252868', 'PD 153035; SU 5271; 4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinazoline', 'InChI=1/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)', 'DB-028592', 'SU-5271; AG1517; ZM 252868', '153436-54-5', 'PD153035', '153436-54-5']	359.026939	2.03864	both	mcebio	pluskal_mce_1D1_D22_id
BGSZAXLLHYERSY-XQIGCQGXSA-N	BGSZAXLLHYERSY	CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1	Vecuronium	['Vecuronium', '86029-43-8', 'Vecuronium cation', 'Vecuronium ion', 'CHEBI:9939', 'UNII-5438723848', 'Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-', 'DTXSID1044146', 'Musculax', 'ORG NC 45 / ORG-NC 45', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', 'Bromide, Vecuronium', '(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane', '1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-DIACETOXY-10,13-DIMETHYL-2-PIPERIDIN-1-YLHEXADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-16-YL)-1-METHYLPIPERIDINIUM', '1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium', 'Piperidinium, 1-[(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-', 'NCGC00167467-01', 'Vecuronio', 'VECURONIUM [VANDF]', 'Epitope ID:116647', 'VECURONIUM [WHO-DD]', 'GTPL4002', 'CHEMBL1201219', 'DTXCID9024146', 'SCHEMBL13575838', 'HMS2090D22', 'BDBM50424713', 'AKOS025290368', 'DB01339', 'NS00008707', 'C07553', 'AB00698366-05', 'AB00698366-07', 'AB00698366_08', 'Q421224', 'BRD-K20168442-004-06-3', '1-(3.ALPHA.,17.BETA.-DIHYDROXY-2.BETA.-PIPERIDINO-5.ALPHA.-ANDROSTAN-16.BETA.,5.ALPHA.-YL)-1-METHYLPIPERIDINIUM, DIACETATE', '1-(3alpha,17beta-DIHYDROXY-2beta-PIPERIDINO-5alpha-ANDROSTAN-16beta,5alpha-YL)-1-METHYLPIPERIDINIUM, DIACETATE', 'ANDROSTANE-3,17-DIOL, 16-(1-METHYL-1-PIPERIDINIUMYL)-2-(1-PIPERIDINYL)-, DIACETATE (ESTER), (2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-', 'ANDROSTANE-3,17-DIOL, 16-(1-METHYL-1-PIPERIDINIUMYL)-2-(1-PIPERIDINYL)-, DIACETATE (ESTER), (2beta,3alpha,5alpha,16beta,17beta)-', 'PIPERIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)-2-(1-PIPERIDINYL)ANDROSTAN-16-YL)-1-METHYL-', '50700-72-6', 'Vecuronium (bromide)', 'VECURONIUM BROMIDE', 'Norcuron', 'ORG NC 45', 'Vecuronii bromidum', 'Bromuro de vecuronio', 'Bromure de vecuronium', 'ORG-NC 45', '7E4PHP5N1D', 'CHEBI:9940', '1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate', 'DTXSID1023736', 'NSC-759184', '(+)-1-(3,17-diacetoxy-2-piperidino-5-androstan-16-yl)-1-methylpiperidinium bromide', '[(2S,3S,10S,13S,16S,17R)-17-Acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide', 'DTXCID003736', 'NC-45', '1-[(2Beta,3Alpha,5Alpha,16Beta,17Beta)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium bromide hydrate', 'CAS-50700-72-6', 'Vecuronii bromidum [INN-Latin]', 'Bromure de vecuronium [INN-French]', 'Bromuro de vecuronio [INN-Spanish]', 'EINECS 256-723-9', 'UNII-7E4PHP5N1D', 'acetate;bromide', 'vecronium bromide', 'Norcuron (TN)', 'MFCD00867762', 'Vecuronium bromide [USAN:USP:INN:BAN:JAN]', '5alpha-Androstan-3alpha,17beta-diol, 16beta-pipecolinio-2beta-piperidino-,bromide,diacetate', 'SCHEMBL22250', 'MLS001424317', 'Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide', 'VECURONIUM BROMIDE [MI]', 'CHEMBL1200629', 'VECURONIUM BROMIDE [INN]', 'VECURONIUM BROMIDE [JAN]', 'HY-B0118A', 'Vecuronium for system suitability', 'VECURONIUM BROMIDE [USAN]', 'HMS2052I21', 'HMS3715L15', 'HMS3884C15', 'VECURONIUM BROMIDE [VANDF]', 'VECURONIUM BROMIDE [MART.]', 'BCP06528', 'Vecuronium bromide (JAN/USP/INN)', 'VECURONIUM BROMIDE [USP-RS]', 'VECURONIUM BROMIDE [WHO-DD]', 'Tox21_112471', 'AKOS005145904', 'AKOS007930694', 'Tox21_112471_1', 'AC-2000', 'CCG-101147', 'CS-1881', 'NC00397', 'NSC 759184', 'VECURONIUM BROMIDE [EP IMPURITY]', 'VECURONIUM BROMIDE [ORANGE BOOK]', 'NCGC00167467-03', 'VECURONIUM BROMIDE [EP MONOGRAPH]', '1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetoxy-10,13-dimethyl-2-(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-methylpiperidin-1-ium bromide', 'DS-12625', 'Piperidinium, 1-(3-alpha,17-beta-diacetoxy-2-beta-piperidino-5-alpha-androstan-16-beta-yl)-1-methyl-, bromide', 'SMR000471625', 'VECURONIUM BROMIDE [USP MONOGRAPH]', 'S1405', 'V0120', 'D00767', 'EN300-122368', 'Pancuronium bromide impurity, vecuronium bromide -', 'SR-01000763634', 'PANCURONIUM BROMIDE IMPURITY D [EP IMPURITY]', 'Q-101014', 'SR-01000763634-3', 'Q27108523', 'Z1541759894', 'Vecuronium bromide, European Pharmacopoeia (EP) Reference Standard', 'PANCURONIUM BROMIDE IMPURITY, VECURONIUM BROMIDE - [USP IMPURITY]', 'Vecuronium bromide, United States Pharmacopeia (USP) Reference Standard', '1-(3,17-Diacetoxy-2-piperidino-5-androstan-16-yl)-1-methylpiperidinium bromide', 'Vecuronium Bromide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Vecuronium for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Vecuronium for system suitability, European Pharmacopoeia (EP) Reference Standard', '(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide', '(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]', '1-((2S,3S,5S,10S,13S,16S,17R)-3,17-Diacetoxy-10,13-dimethyl-2-(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-methylpiperidin-1-ium bromide', '1-((2S,3S,5S,10S,13S,16S,17R)-3,17-Diacetoxy-10,13-dimethyl-2-(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-methylpiperidin-1-iumbromide', '1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-9a,11a-dimethyl-8-(piperidin-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium bromide', '1-[(2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium Bromide', '1-[3alpha,17beta-bis(acetoxy)-2beta-(1-piperidinyl)-5alpha-androstan-16beta-yl]-1-methylpiperidinium bromide', 'PIPERIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)-2-(1-PIPERIDINYL)ANDROSTAN-16-YL)-1-METHYL-, BROMIDE', 'Vecuronium', 'Vecuronium (bromide)', '50700-72-6']	557.431285	5.965900000000007	positive	mcebio	pluskal_mce_1D1_D22_id
XUIIKFGFIJCVMT-LBPRGKRZSA-N	XUIIKFGFIJCVMT	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	L-thyroxine	"['L-thyroxine', 'levothyroxine', '51-48-9', 'thyroxine', 'thyroxin', 'Levothyroxin', 'Tetraiodothyronine', ""3,3',5,5'-Tetraiodo-L-thyronine"", 'Thyratabs', 'Thyreoideum', 'Thyroxinal', 'Thyrax', 'synthroid', 'Thyroxine iodine', 'L-Thyroxin', 'L-T4', ""3,5,3',5'-Tetraiodo-L-thyronine"", 'Thyroxine (l)', '(-)-Thyroxine', 'Levothyroxine sodium', 'levothroid', 'O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine', 't4', 'Levoxyl', ""3,5,3',5'-Tetraiodothyronine"", 'DL-Thyroxin', 'Thryroxine, l-', ""L-3,5,3',5'-Tetraiodothyronine"", 'Thyroxine, L-', 'Thyroxine (VAN)', 'eltroxin', 'Laevothyroxinum', 'Levothyroxinum (acid)', 'Laevothyroxinum (acid)', 'Levothyroxinum', 'Tetramet', 'O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodotyrosine', 'NSC 36397', 'CCRIS 6739', 'Forthyron (TN)', 'HSDB 3108', 'Synthetic levothyroxine', ""3,3',5,5''-Tetraiodo-L-thyronine"", 'Henning', 'CHEBI:18332', ""3,5,3'5'-Tetraiodo-L-thyronine"", 'EINECS 200-101-1', 'UNII-Q51BO43MG4', 'Prestwick_548', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', '4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine', 'BRN 2228515', 'Q51BO43MG4', '3-(4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)alanine', 'beta-((3,5-Diiodo-4-hydroxyphenoxy)-3,5-diiodophenyl)alanine', 'DTXSID8023214', 'O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine', 'L-Thyroxine, free acid', 'NSC-36397', '3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine', 'CHEMBL1624', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid', 'DTXCID603214', 'THX', 'MFCD00002595', 'SK&F 1-6528', 'NCGC00164336-01', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoic acid', 'LT4', 'LEVOTHYROXINE (USP-RS)', 'LEVOTHYROXINE [USP-RS]', 'Levothyroxine;T4', 'Eutirox', 'Forthyron', 'L Thyroxine', '(-)-3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)ALANINE', 'Sodium levothyroxine pentahydrate', 'SMR000059176', 'T44', 'Levothyroxine (BAN)', 'Levothyroxine [INN:BAN]', 'Synthroid (*Sodium salt*)', 'Thyroxine Cord', 'SR-01000759430', 'beta-', '2ceo', 'CAS-51-48-9', 'Thyroxine (I)', 'Spectrum_001076', '1hk1', '1hk2', '1hk3', '1hk4', '1hk5', '1y0x', 'CPD000059176', 'SpecPlus_000871', 'THYROXINE [MI]', 'Prestwick0_000403', 'Prestwick1_000403', 'Prestwick2_000403', 'Prestwick3_000403', 'Spectrum2_000573', 'Spectrum3_000611', 'Spectrum4_000128', 'Spectrum5_001500', 'bmse000923', 'Epitope ID:123889', 'T-3850', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid', 'LEVOTHYROXINE [HSDB]', 'BIDD:PXR0161', 'Levothroid (*Sodium salt*)', 'SCHEMBL23098', 'BSPBio_000326', 'BSPBio_002142', 'KBioGR_000516', 'KBioSS_001556', 'LEVOTHYROXINE [VANDF]', 'MLS000028647', 'MLS002548901', 'DivK1c_006967', 'SPECTRUM1500774', 'SPBio_000386', 'SPBio_002265', 'LEVOTHYROXINE [WHO-DD]', 'BPBio1_000360', 'GTPL2635', 'O-(4-Hydroxy-3,5-diiodophenyl) 3,5-diiodo-L-tyrosine', 'KBio1_001911', 'KBio2_001556', 'KBio2_004124', 'KBio2_006692', 'KBio3_001642', 'HMS1569A08', 'HMS1921I06', 'HMS2090P18', 'HMS2092K12', 'HMS2096A08', 'HMS2233J18', 'HMS3259M11', 'HMS3713A08', 'L-Thyroxine, >=98% (HPLC)', 'Pharmakon1600-01500774', 'Tox21_112101', 'Tox21_302156', 'BDBM50301375', 'CCG-38738', 'NSC757434', 's2599', 'AKOS015905129', 'Tox21_112101_1', 'AC-7504', 'AM83594', 'CS-1819', 'DB00451', 'NC00485', 'NSC-757434', 'SDCCGMLS-0066571.P001', '2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propanoic acid', ""3,3'',5,5''-tetraiodo-L-thyronine"", ""3,5,3'',5''-tetraiodo-L-thyronine"", 'NCGC00094852-03', 'NCGC00164336-02', 'NCGC00164336-03', 'NCGC00164336-04', 'NCGC00164336-05', 'NCGC00164336-06', 'NCGC00255368-01', 'AC-10465', 'AS-81045', 'HY-18341', 'SBI-0051608.P002', 'NS00067050', 'SW196731-3', 'C01829', 'D08125', 'D78141', 'EN300-708765', 'AB00052176-08', 'AB00052176_09', 'AB00052176_10', 'Q773449', 'SR-05000001567', 'LIOTHYRONINE SODIUM IMPURITY A [EP IMPURITY]', 'SR-01000759430-2', 'SR-05000001567-1', 'BRD-K30685142-001-05-5', 'BRD-K30685142-001-08-9', 'Thyroxine (T4), IRMM(R) certified Reference Material', 'L-Thyroxine, powder, BioReagent, suitable for cell culture', 'L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', 'Thyroxine (100% pure T4 reference standard (free of T3))', 'Levothyroxine, United States Pharmacopeia (USP) Reference Standard', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3, 5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoicacid', 'Levothyroxine, Pharmaceutical Secondary Standard; Certified Reference Material', 'DB-006261', 'Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', '6106-07-6', 'L-Thyroxine (sodium salt pentahydrate)', 'L-Thyroxine sodium salt pentahydrate', 'Sodium L-thyroxine pentahydrate', 'L-Thyroxine sodium pentahydrate', 'Levaxin', 'Oroxine', 'Soloxine', 'Eferox', 'levothyroxine sodium pentahydrate', 'Thyro-Tabs', 'Levo-T', 'Levothyrox', '9J765S329G', 'Tirosint-Sol', '55-03-8', 'Liotrix (t4)', 'sodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;pentahydrate', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodium salt, hydrate', 'UNII-9J765S329G', 'THYQUIDITY', 'L-Thyroxine,sodium salt', 'Sodium levothyroxine, T4', 'Melamine/formaldehyde resin', 'L-Thyroxinesodiumpentahydrate', ""3',3,5',5-Tetraiodo-L-thyronine sodium salt pentahydrate"", 'DTXSID10209941', 'Sodium (S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoate pentahydrate', 'LEVOTHYROXINE SODIUM [VANDF]', 'HY-18341A', 'LIOTRIX (T4) [ORANGE BOOK]', 'LEVOTHYROXINE SODIUM [USP-RS]', 'CS-1820', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, pentahydrate', 'O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine sodium salt pentahydrate', 'LEVOTHYROXINE SODIUM [GREEN BOOK]', 'LEVOTHYROXINE SODIUM HYDRATE [MI]', 'Alanine, 3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)-, monosodium salt, pentahydrate', 'AS-83860', 'LEVOTHYROXINE SODIUM [ORANGE BOOK]', 'LEVOTHYROXINE SODIUM HYDRATE [JAN]', 'LEVOTHYROXINE SODIUM [EP MONOGRAPH]', 'LEVOTHYROXINE SODIUM [USP MONOGRAPH]', 'LevothyroxineSodium levothyroxine pentahydrate', 'F84982', 'EN300-7414243', 'Q-201332', 'Q27272619', 'L-Thyroxine sodium salt pentahydrate, >=98% (HPLC), powder', 'ALANINE, 3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)-, MONOSODIUM SALT, PENTAHYDRATE, L-', 'L-Thyroxine sodium salt pentahydrate, gamma-irradiated, powder, BioXtra, suitable for cell culture', 'L-TYROSINE, O-(4-HYDROXY-3,5-DIIODOPHENYL)-3,5-DIIODO-, MONOSODIUM SALT, PENTAHYDRATE', 'L-TYROSINE, O-(4-HYDROXY-3,5-DIIODOPHENYL)-3,5-DIIODO-, SODIUM SALT, HYDRATE (1:1:5)', 'SODIUM (2S)-2-AMINO-3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)PROPANOATE HYDRATE', 'SODIUM (2S)-2-AMINO-3-[4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL]PROPANOATE PENTAHYDRATE', 'L-thyroxine', 'L-Thyroxine (sodium salt pentahydrate)', '6106-07-6']"	776.6867	3.115360000000001	missing	mcebio	pluskal_mce_1D1_D22_id
WOXKDUGGOYFFRN-IIBYNOLFSA-N	WOXKDUGGOYFFRN	CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2cc3c(cc2)OCO3)C1=O	CN1CC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@@H]2C1=O)c1ccccc1[nH]3	Tadalafil	"['Tadalafil', 'Cialis', '171596-29-5', 'Ic351', 'Tadanafil', 'ADCIRCA', 'ICOS 351', 'IC 351', 'IC-351', 'Tadalafil mylan', 'Trans-tadalafil', 'Tadalafil Lilly', 'GF 196960', 'Tadalafilo', ""(6R,12aR)-6-(Benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione"", 'HSDB 7303', 'UNII-742SXX0ICT', 'Tadalafil(Cialis)', '742SXX0ICT', 'NSC-750236', 'NSC-759172', 'DTXSID9046786', 'CHEBI:71940', 'LY-450190', ""(6R,12aR)-2,3,6,7,12,12a-Hexahydro-2-methyl-6-(3,4-(methylenedioxy)phenyl) pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione"", ""(6R-trans)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione"", 'CHEMBL779', 'LY450190', 'GF-196960', ""(6R,12aR)-6-(benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", 'DTXCID7026786', 'ENTADFI COMPONENT TADALAFIL', 'TADALAFIL COMPONENT OF ENTADFI', 'NSC 750236', 'NSC 759172', 'Tadalafil [USAN]', 'TADALAFIL (MART.)', 'TADALAFIL [MART.]', 'TADALAFIL (USP-RS)', 'TADALAFIL [USP-RS]', ""(6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", ""6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE"", 'TADALAFIL (EP MONOGRAPH)', 'TADALAFIL [EP MONOGRAPH]', 'TADALAFIL (USP MONOGRAPH)', 'TADALAFIL [USP MONOGRAPH]', 'zalutia', ""(6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", 'CIA', 'SMR000466321', 'Cialis (TN)', 'CAS-171596-29-5', 'pyrazino', 'tadalafilum', 'Tadalafila', 'Tadalafil [USAN:INN:BAN]', 'Tadalafil?', '1xoz', 'Cialis, Tadalafil', 'NCGC00168781-01', 'Tadalafil- Bio-X', '171596-27-3', 'Adcirca (TN)', 'Tadalafil (Cialis)', 'Zalutia (TN)', 'ALYQ', 'TADLIQ', ""(6R,12aR)-2,3,6,7,12,12a-Hexahydro-2-methyl-6-(3,4-methylenedioxyphenyl)pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione"", 'KS-1117', 'TADALAFIL [INN]', 'TADALAFIL [JAN]', 'TADALAFIL [MI]', 'TADALAFIL; CIALIS', 'TADALAFIL [HSDB]', 'TADALAFIL [VANDF]', '(-)-Tadalafil (6R)', 'TADALAFIL [WHO-DD]', 'Tadalafil (JAN/USP/INN)', 'SCHEMBL33333', 'TADALAFIL [EMA EPAR]', 'MLS000759426', 'MLS001165782', 'MLS001195644', 'MLS001424132', 'MLS006010126', 'Tadalafil specified impurity A', 'GTPL7299', 'TADALAFIL [ORANGE BOOK]', 'BDBM14777', 'G04BE08', 'Tadalafil (6R ,12aS)- Lilly', 'HMS2051N17', 'HMS2235L21', 'HMS3884G19', 'Pharmakon1600-01505639', 'AMY10321', 'EX-A2644', 'Tox21_112642', 'HY-90009A', 'MFCD07771966', 'NSC750236', 'NSC759172', 's1512', 'Tadalafil 1.0 mg/ml in Acetonitrile', 'AKOS015892559', 'Tox21_112642_1', 'AB42193', 'CCG-100973', 'CS-1414', 'DB00820', 'NC00223', '1,3-benzodioxol-5-yl(methyl)[?]dione', 'NCGC00263909-02', 'Tadalafil 100 microg/mL in Acetonitrile', 'BT164435', 'GF196960', ""Pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R,12aR)-"", ""Pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R-trans)-"", '(-)-Tadalafil (6R ,12aS) diastereomer', 'NS00006532', 'SW197603-2', 'A23556', 'D02008', 'AB00639969-08', 'AB00639969_09', 'AB00639969_10', 'AR-270/43507798', 'Q424156', 'SR-05000001940', 'SR-05000001940-1', 'BRD-K93645900-001-04-8', 'Z1501485354', '(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione', '(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11(16),12,14-tetraene-4,7-dione', '(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione', ""(6R,12 aR)-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", ""(6R,12aR) 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino [1',2':1,6] pyrido[3,4-b]indole-1,4-dione"", ""(6R,12aR) 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", '(6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1,2:1,6]pyrido[3,4-b]indole-1,4-dione', '(6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1,2,1,6]pyrido[3,4-b]indole-1,4-dione', ""(6R,3,6,7,12,12a-Hexahydro-2-methyl-6-[3,4-(methylenedioxy)phenyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", '1242099-07-5', '171488-03-2', ""6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[2',1':6,1]pyrido[3,4-b]indole-1,4-dione"", ""PYRAZINO(1',2':1,6)PYRIDO(3,4-B)INDOLE-1,4-DIONE, 6-(1,3-BENZODIOXOL-5-YL)-2,3,6,7,12,12A-HEXAHYDRO-2-METHYL-, (6R-12AR)-"", ""Pyrazino[1',6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12ahexahydro-2-methyl-, (6R,12aR)-"", ""rel-(6R,12aR)-6-(Benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione"", 'TILDENAFIL', '(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione', 'Tadalafil', 'Tadalafil', '171596-29-5']"	389.137556	0.6939299999999999	positive	mcebio	pluskal_mce_1D1_D23_id
NPUKDXXFDDZOKR-LLVKDONJSA-N	NPUKDXXFDDZOKR	CCOC(=O)c1cncn1C(C)c1ccccc1	CCOC(=O)c1cncn1[C@H](C)c1ccccc1	Etomidate	['Etomidate', '33125-97-2', 'Hypnomidate', '(+)-Etomidate', 'Amidate', 'D-Etomidate', 'Etomidatum', 'Etomidato', 'Radenarcon', '(d)-Etomidate', '(R)-ETHYL 1-(1-PHENYLETHYL)-1H-IMIDAZOLE-5-CARBOXYLATE', 'Amidate (pharmaceutical)', 'Etomidatum [INN-Latin]', 'ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate', 'Etomidato [INN-Spanish]', 'R 16659', '(+)-Ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate', 'R-(+)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'CHEBI:4910', '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', '(R)-(+)-1-(alpha-Methylbenzyl)imidazole-5-carboxylic acid ethyl ester', 'UNII-Z22628B598', 'ethyl (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'EINECS 251-385-9', 'CHEMBL681', 'NSC-759160', 'BRN 0665833', '1H-Imidazole-5-carboxylic acid, 1-[(1R)-1-phenylethyl]-, ethyl ester', 'DTXSID5023033', 'Z22628B598', '1-(1-Phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', 'Etomidate [USAN:USP:INN:BAN]', '1-(alpha-Methylbenzyl)-1H-imidazole-5-carboxylic acid ethyl ester', '3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester', 'NSC 759160', '1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester', 'Ethomidate', 'Etomidatum (INN-Latin)', 'Etomidato (INN-Spanish)', '1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, ethyl ester', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (+)-', 'ETOMIDATE (MART.)', 'ETOMIDATE [MART.]', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)- [CAS]', 'ETOMIDATE (USP-RS)', 'ETOMIDATE [USP-RS]', 'ETOMIDATE (EP MONOGRAPH)', 'ETOMIDATE [EP MONOGRAPH]', 'ETOMIDATE (USP MONOGRAPH)', 'ETOMIDATE [USP MONOGRAPH]', 'Etomidate (USAN:USP:INN:BAN)', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-', 'Etomidic acid', '(R)-(+)-1-(1-Phenylethyl)-1H-imidazole-5-carboxylic Acid Ethyl Ester', 'Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, ethyl ester, (R)-(+)-', 'SMR000466277', 'Amidate (TN)', 'DTXCID403033', 'ethyl 1-((1R)-1-phenylethyl)-1H-imidazole-5-carboxylate', 'MFCD00869295', 'Etomidate Injection', 'R(+)-etomidate', 'V8D', 'R-ETOMIDATE', 'Etomidate (USP/INN)', 'ETOMIDATE [INN]', 'ETOMIDATE [MI]', 'ETOMIDATE [USAN]', 'ETOMIDATE [VANDF]', 'ETOMIDATE [WHO-DD]', '(+)-Ethyl 1-(.alpha.-methylbenzyl)imidazole-5-carboxylate', 'SCHEMBL39487', 'AMIDATE(TM) ETOMIDATE', 'MLS000758268', 'MLS001424163', 'ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate', 'GTPL5463', 'ETOMIDATE [ORANGE BOOK]', 'N01AX07', 'Etomidate 0.1 mg/ml in Methanol', 'Etomidate 1.0 mg/ml in Methanol', 'Imidazole-5-carboxylic acid, 1-(.alpha.-methylbenzyl)-, ethyl ester, (R)-(+)-', 'HMS2051P18', 'HMS2232A08', 'HMS3267N06', 'HMS3412D11', 'HMS3676D11', 'HY-B0100', 'Etomidate, >98% (HPLC), powder', 'BDBM50125935', 'AKOS015920052', 'CCG-101054', 'CS-1833', 'DB00292', 'GS-3208', 'NC00304', 'NCGC00025176-01', 'AM803710', 'E0897', 'C07522', 'D00548', 'AB00639951_06', 'EN300-1074318', 'Q418445', 'R-16659', 'SR-01000597569', 'Q-201102', 'SR-01000597569-1', 'BRD-K55055802-001-10-2', 'Z1741976844', 'Etomidate, European Pharmacopoeia (EP) Reference Standard', 'r-(+)-ethyl-1-(1-phenylethyl)-1h-imidazole-5-carboxylate', 'Ethyl (R)-(+)-1-(1-Phenylethyl)-1H-imidazole-5-carboxylate', 'Etomidate, United States Pharmacopeia (USP) Reference Standard', '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylicacid ethyl ester', '53188-20-8', 'Etomidate (hydrochloride)', 'Etomidate hydrochloride', 'R16659 hydrochloride', 'Ethyl (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylate monohydrochloride', 'ZUM3W5027S', 'ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;hydrochloride', 'EINECS 258-423-3', 'UNII-ZUM3W5027S', 'Etomidatehydrochloride', '(+)-Ethyl, 3-(alpha-methylbenzyl)-4-imidazolecarboxylate hydrochloride', '4-Imidazolecarboxylic acid, 3-(alpha-methylbenzyl)-, ethyl ester, hydrochloride, (+)-', 'SCHEMBL11323863', 'HY-B0100A', 's4724', 'CS-1834', 'ETOMIDATE HYDROCHLORIDE [WHO-DD]', 'MS-23989', 'F84983', 'Q27295892', '1H-IMIDAZOLE-5-CARBOXYLIC ACID, 1-(1-PHENYLETHYL)-, ETHYL ESTER, (R)-, HYDROCHLORIDE', 'Etomidate', 'Etomidate (hydrochloride)', '53188-20-8']	244.121178	2.559680000000001	positive	mcebio	pluskal_mce_1D1_D23_id
WXURHACBFYSXBI-GQKYHHCASA-N	WXURHACBFYSXBI	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	flumethasone	['flumethasone', '2135-17-3', 'Flumetasone', 'Flucorticin', 'Flumethason', 'Anaprime', 'Methagon', 'Fluvet', 'Aniprime', 'Cortexilar', 'RS 2177', 'Flumetasona', 'Flumetasonum', 'Flumethasonum', '6alpha-Fluorodexamethasone', 'RS-2177', '6-alpha-Fluorodexamethasone', 'LR3CD8SX89', 'NSC 54702', 'NSC-54702', 'Flumetasone [INN]', '6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', '6alpha,9alpha-Difluoro-16alpha-methylprednisolone', 'U-10974', 'DTXSID2045365', 'Flumethasone [USAN]', 'U-10,974', 'CHEBI:34764', 'EINECS 218-370-9', 'Flumetasonum [INN-Latin]', 'UNII-LR3CD8SX89', 'Flumetasona [INN-Spanish]', 'BRN 5645455', 'MLS000028618', 'C22H28F2O5', 'DTXCID0025365', 'NSC54702', 'Flumetasone (INN)', 'Pregna-1,4-diene-3,20-dione,6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6a,11b,16a)-', '(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'Flumethasone (USAN)', 'SMR000058690', 'Flumetasonum (INN-Latin)', 'EC 218-370-9', 'Flumetasona (INN-Spanish)', 'Fluorodexamethasone', 'Flucort (Veterinary)', '6.alpha.-Fluorodexamethasone', 'Bimasone', 'Flucort Tablets', 'Flucort Solution', 'MFCD00056464', 'Anaprime Suspension', 'NCGC00016604-01', 'flumethasoni pivalas', 'Prestwick_229', 'CAS-2135-17-3', 'Opera_ID_1501', 'Prestwick0_000734', 'Prestwick1_000734', 'Prestwick2_000734', 'Prestwick3_000734', 'FLUMETHASONE [MI]', '6alpha-Fluoro-dexamethasone', 'SCHEMBL4046', 'BSPBio_000688', 'FLUMETASONE [WHO-DD]', 'MLS001077306', 'SPBio_002627', 'BPBio1_000758', '6,9-Difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', 'CHEMBL1201392', 'D07AB03', 'D07XB01', 'FLUMETHASONE [GREEN BOOK]', 'HMS1570C10', 'HMS2097C10', 'HMS2234B11', 'HMS3714C10', '(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'AMY38487', 'HY-B1051', 'Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6.alpha.,11.beta.,16.alpha.)-', 'Tox21_110518', 's4088', 'AKOS005256462', 'AKOS015895435', 'Tox21_110518_1', 'AC-2069', 'CCG-220734', 'CS-4573', 'DB00663', 'SMP1_000127', 'NCGC00021761-03', 'NCGC00021761-05', 'NCGC00021761-06', '6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione (Flumetasone)', '6alpha,9alpha-Difluoro-16alpha-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'AS-12534', 'Pregna-1,4-diene-3,20-dione, 6alpha,9-difluoro-11beta,17,21-trihydroxy-16alpha-methyl-(VAN)', 'F0945', 'NS00001953', 'D04208', 'T72075', 'A855571', 'EN300-19734521', 'SR-01000003144', 'Q-101387', 'Q4383636', 'SR-01000003144-3', 'BRD-K61496577-001-03-8', 'BRD-K61496577-001-20-2', '6.alpha., 9.alpha.-Difluoro-16.alpha.-methylprednisolone', '(6?,11?,16?)-6,9-Difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(6alpha,11beta,16alpha)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '(6S,9R,10S,11S,13S,16R,17R)-6,9-Difluoro-11,17-dihydroxy-17-(2-hydroxy-acetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', '6.alpha., 9-Difluoro-11.beta.,17,21-trihydroxy-16.alpha.-methylpregna-1, 4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,17, 21-trihydroxy-16-methyl-, (6.alpha.,11.beta.,16.alpha.)-', 'Pregna-1,4-diene-3,20-dione, 6.alpha.,9-difluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-', 'WXURHACBFYSXBI-GQKYHHCASA-N', '(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-5-one', 'flumethasone', 'Flumethasone', '2135-17-3']	410.19048	1.8437	both	mcebio	pluskal_mce_1D1_D23_id
MKPLKVHSHYCHOC-AHTXBMBWSA-N	MKPLKVHSHYCHOC	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1	CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O	Travoprost	['Travoprost', '157283-68-6', 'Travatan', 'Travatan Z', 'Izba', 'AL-6221', 'Travaprost', 'Otx-tp', 'travoprostum', 'CHEBI:746859', 'UNII-WJ68R08KX9', 'WJ68R08KX9', 'NSC-760366', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate', 'DTXSID80896948', 'DUOTRAV COMPONENT TRAVOPROST', 'Travoprost [USAN:USP:INN:BAN]', 'TRAVOPROST COMPONENT OF DUOTRAV', 'NSC 760366', '(1R-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-Dihydroxy-2-(3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl ester, (1R-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-', '5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-, 1-methylethyl ester, (5Z)-', 'Travoprost [USAN]', 'Travatanz', 'TRAVOPROST (MART.)', 'TRAVOPROST [MART.]', 'TRAVOPROST (USP-RS)', 'TRAVOPROST [USP-RS]', 'Trovoprost', '(Z)-isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl ester, (5Z)-', 'isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(alpha,alpha,alpha-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate', 'propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate', 'TRAVOPROST (USP MONOGRAPH)', 'TRAVOPROST [USP MONOGRAPH]', 'Travoprost (USAN:USP:INN:BAN)', 'Travatan (TN)', 'propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoate', '(((1R)-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester', '(+)-Fluprostenol isopropyl ester', 'Travoprost in bulk', 'ISOPROPYL (Z)-7-((1R,2R,3R,5S)-3,5-DIHYDROXY-2-((1E,3R)-3-HYDROXY-4-((alpha,alpha,alpha-TRIFLUORO-M-TOLYL)OXY)-1-BUTENYL)CYCLOPENTYL)-5-HEPTENOATE', 'propan-2-yl (5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', 'Travoprost Ophthalmic', 'Travoprostintermediates', 'TRAVOPROST [MI]', 'TRAVOPROST [INN]', 'TRAVOPROST [JAN]', 'TRAVOPROST [VANDF]', 'TRAVOPROST [WHO-DD]', 'SCHEMBL93818', 'Travoprost (JAN/USP/INN)', '(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3R)-3-hydroxy-4-((alpha,alpha,alpha-trifluoro-m-isopropyl-tolyl)oxy)-1-butenyl)cyclopentyl)-5-heptenoate', 'TRAVOPROST [EMA EPAR]', 'Travoprost Ophthalmic Solution', 'GTPL7102', 'CHEMBL1200799', 'TRAVOPROST [ORANGE BOOK]', 'S01EE04', 'DTXCID401326382', 'EX-A1772', 'HY-B0584', 'BDBM50248302', 's3738', 'AKOS024458039', 'AC-6103', 'AM84515', 'CCG-269692', 'DB00287', 'NCGC00346741-02', 'BS-15509', 'Travoprost Ophthalmic Solution, 0.004%', 'NS00007104', 'Fluprostenol isopropyl ester;AL6221;Flu-Ipr', 'Travoprost Ophthalmic Solution USP, 0.004%', 'D01964', 'EN300-21831206', 'SR-01000942266', 'SR-01000946860', 'J-502633', 'Q2193376', 'SR-01000942266-1', 'SR-01000946860-1', 'Travoprost Ophthalmic Solution USP, 0.004%Travoprost', '(1R-(1.ALPHA.(Z),2.BETA.(1E,3R*),3.ALPHA.,5.ALPHA.))-7-(3,5-DIHYDROXY-2-(3-HYDROXY-4-(3-(TRIFLUOROMETHYL)PHENOXY)-1-BUTENYL)CYCLOPENTYL)-5-HEPTENOIC ACID, 1-METHYLETHYL ESTER', '(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-5-heptenoic acid 1-methyethyl ester', '(Z)-isopropyl 7-((1R,2R)-3,5-dihydroxy-2-((S,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', '(Z)-isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl) phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', '(Z)-isopropyl7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', '5-Heptenoic Acid, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl Ester,(5Z)-', 'Isopropyl (5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3- (trifluoromethyl)phenoxy)but-1-enyl)cyclopentyl)hept-5-enoate', 'ISOPROPYL (Z)-7-((1R,2R,3R,5S)-3,5-DIHYDROXY-2-((1E,3R)-3-HYDROXY-4-((.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)OXY)-1-BUTENYL)CYCLOPENTYL)-5-HEPTENOATE', 'Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R,E)-3-hydroxy-4-(3-(trifluoromethyl)-phenoxy)-but-1-enyl)-cyclopentyl)-hept-5-enoate', 'AL6221', 'Fluprostenol isopropyl ester; AL6221; Flu-Ipr', 'Travoprost', 'Travoprost', '157283-68-6']	500.238573	3.9102800000000033	both	mcebio	pluskal_mce_1D1_D23_id
ARYUXFNGXHNNDM-UHFFFAOYSA-N	ARYUXFNGXHNNDM	COc1c(Cl)ccc(NC(=O)c2ccccn2)c1	COc1c(Cl)ccc(NC(=O)c2ccccn2)c1	1161205-04-4	['1161205-04-4', 'VU 0361737', 'VU0361737', 'N-(4-chloro-3-methoxyphenyl)picolinamide', 'N-(4-chloro-3-methoxyphenyl)pyridine-2-carboxamide', 'N-(4-CHLORO-3-METHOXYPHENYL)-2-PYRIDINECARBOXAMIDE', 'C13H11ClN2O2', '2-Pyridinecarboxamide, N-(4-chloro-3-methoxyphenyl)-', 'CHEMBL562551', 'compound 9b [PMID: 19469556]', 'VU-0361737', 'GTPL3956', 'PBLJ9653', 'SCHEMBL15929735', 'DTXSID00657816', 'EX-A110', 'cid_44191096', 'HMS3414B07', 'HMS3651F06', 'HMS3678B07', 'HMS3884F22', 'ML128', 'BCP06488', 'BDBM50293721', 'HB0638', 'MFCD16618402', 's2892', 'AKOS024457762', 'CCG-267077', 'CS-5381', 'SB19522', 'NCGC00386217-04', 'AC-32871', 'AS-68983', 'DA-47685', 'HY-14418', 'VU0361737(ML128)', 'SW219536-1', 'VU0361737-1', 'VU0361737, >=98% (HPLC)', 'A893615', 'J-003384', 'Q27089183', 'ML-128', 'FT-0708117', 'ML-128;VU-0361737;VU 0361737', '1161205-04-4', 'VU0361737', '1161205-04-4']	262.050905	2.09817	positive	mcebio	pluskal_mce_1D1_D23_id
KJPHTXTWFHVJIG-UHFFFAOYSA-N	KJPHTXTWFHVJIG	CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C	CCN(Cc1cnccc1)C(=O)CN(c1cnc(OC)cc1)S(=O)(=O)c1ccccc1C	EMPA	['EMPA', '680590-49-2', 'N-Ethyl-2-((N-(6-methoxypyridin-3-yl)-2-methylphenyl)sulfonamido)-N-(pyridin-3-ylmethyl)acetamide', 'VT87V86D7W', 'CHEMBL2385132', '7MA', 'Acetamide, N-ethyl-2-((6-methoxy-3-pyridinyl)((2-methylphenyl)sulfonyl)amino)-N-(3-pyridinylmethyl)-', 'N-Ethyl-2-((6-methoxy-3-pyridinyl)((2-methylphenyl)sulfonyl)amino)-N-(3-pyridinylmethyl)acetamide', 'N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide', 'N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide', 'EMPA?', 'UNII-VT87V86D7W', 'GTPL4037', 'SCHEMBL1040297', 'KJPHTXTWFHVJIG-UHFFFAOYSA-N', 'DTXSID101045254', 'BCP23952', 'BDBM50434481', 'AKOS024458223', 'NCGC00386678-02', 'NCGC00386678-04', 'HY-108682', 'CS-0029473', 'E98987', 'Q5323607', 'N-ethyl-2-(N-(6-methoxypyridin-3-yl)-2-methylphenylsulfonamido)-N-(pyridin-3-ylmethyl)acetamide', 'N-Ethyl-2-[(6-methoxy-pyridin-3-yl)-(toluene-2-sulfonyl)-amino]-N-pyridin-3-ylmethyl-acetamide', 'N-ethyl-2-[(6-methoxy-pyridin-3-yl)-(toluene-2-sulphonyl)-amino]-N-pyridin-3-ylmethyl-acetamide', 'N-Ethyl-2-[(6-methoxy-3-pyridinyl)[(2-methylphenyl)sulfonyl]amino]-N-(3-pyridinylmethyl)-acetamide', 'EMPA', 'EMPA', '680590-49-2']	454.167476	1.97717	positive	mcebio	pluskal_mce_1D1_D23_id
DUXWIYXHHGNUJU-UHFFFAOYSA-N	DUXWIYXHHGNUJU	O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1	O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1	1246525-60-9	['1246525-60-9', 'SR1078', 'SR 1078', 'SR-1078', 'N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(trifluoromethyl)benzamide', 'N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-4-(trifluoromethyl)benzamide', 'CHEMBL3094387', 'N-[4-[2,2,2-Trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-4-(trifluoromethyl)benzamide', 'DUXWIYXHHGNUJU-UHFFFAOYSA-N', 'SCHEMBL4880524', 'DTXSID30591895', 'BCP09203', 'EX-A2215', 'BDBM50444350', 's5775', 'AKOS024458390', 'CS-1045', 'NCGC00379222-02', 'AC-35982', 'AS-55921', 'HY-14422', 'C71974', 'A910003', 'SR-03000001078', 'SR-03000001078-1', 'SR-03000001078-2', 'Benzamide, N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-4-(trifluoromethyl)-', '1246525-60-9', 'SR1078', '1246525-60-9']	431.056783	4.725160000000002	negative	mcebio	pluskal_mce_1D1_D23_id
NDVASEGYNIMXJL-UHFFFAOYSA-N	NDVASEGYNIMXJL	C=C1CCC2(C(C)C)CC12	C=C1CCC2(C(C)C)CC12	SABINENE	['SABINENE', '3387-41-5', '4(10)-Thujene', 'Sabinen', '4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane', '1-Isopropyl-4-methylenebicyclo[3.1.0]hexane', 'Bicyclo[3.1.0]hexane, 4-methylene-1-(1-methylethyl)-', 'CHEBI:50027', 'SABINENE, (-)-(SG)', 'Carrot seed oil', 'Thuj-4(10)-ene', 'C16777', 'pine', 'spice', 'spiciness', 'Marjoram', 'Citrus', 'Nutmeg', 'Laurus nobilis', 'Norway spruce', 'Black pepper', 'clausena anisata', 'Holm Oak', 'bicyclic monoterpene', 'EU Nat', 'US Nat', '(+/-)-Sabinene', 'Sabinene (70%)', '4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane', 'Sabinene, natural, 75%', 'CHEMBL452687', 'SABINENE NATURAL TANACETANE', 'BCP25950', 'MFCD00064917', 'NSC407278', 'AKOS024318970', 'SABINENE (STABILIZED WITH TBC)', 'MS-22801', '4(10)-Thujene pound>>Thuj-4(10)-ene', 'HY-108943', '(+/-)-Sabinene 100 microg/mL in Methanol', 'CS-0032596', 'FT-0634821', 'FT-0674491', 'FT-0674492', 'NS00009146', '5-isopropyl-2-methylene-bicyclo[3.1.0]hexane', 'E75933', 'EN300-250199', '4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane', 'Q421278', 'J-019353', 'THUJENE, 4(10)-', 'NSC 407278', 'NSC-407278', '4-Methylene-1-(1-methylethyl)-bicyclo[3.1.0]hexane', 'DB-048514', 'SABINENE', 'Sabinene', '3387-41-5']	136.125201	2.9987000000000013	missing	mcebio	pluskal_mce_1D1_D23_id
DAYKLWSKQJBGCS-NRFANRHFSA-N	DAYKLWSKQJBGCS	COC(Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O	CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O	Aleglitazar	['Aleglitazar', '475479-34-6', 'R1439', 'RO-0728804', 'Aleglitazar (USAN)', 'Aleglitazar [USAN]', 'RO0728804', 'R-1439', '41T4OAG59U', 'CHEMBL519504', 'RG-1439', '(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid', '(S)-2-Methoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzo[b]thiophen-7-yl)propanoic acid', 'UNII-41T4OAG59U', '(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoic acid', '(S)-2-Methoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl-ethoxy)benzo(b)thiophen-7-yl)propionic acid', 'RO7', 'Aleglitazar [USAN:INN]', '(2S)-2-Methoxy-3-(4-(2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy)-benzothiophen-7-yl)propionic acid', '(2S)-2-Methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-benzothiophen-7-yl}propionic acid', '(S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-benzo[b]thiophen-7-yl}-propionic acid', '(S)-2-Methoxy-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-benzo[b]thiophen-7-yl}-propionic acid', 'ALEGLITAZAR [MI]', 'ALEGLITAZAR [INN]', 'RO 0728804', 'R 1439', 'ALEGLITAZAR [WHO-DD]', 'SCHEMBL482284', 'GTPL7405', 'DTXSID70197193', 'DAYKLWSKQJBGCS-NRFANRHFSA-N', 'BCP11370', 'BDBM50277897', 'AKOS022185537', 'CS-1134', 'DB08915', 'NCGC00378922-01', 'HY-14728', 'TS-07953', 'RO-728804', 'NS00072608', 'D08845', 'RO-0728804-000', 'Q3609417', '(5)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-benzo[b]thiophen-7-yl}-propionic acid', '(S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-benzo[b]thiophen-7-yl}-prop ionic acid', 'BENZO(B)THIOPHENE-7-PROPANOIC ACID, .ALPHA.-METHOXY-4-(2-(5-METHYL-2-PHENYL-4-OXAZOLYL)ETHOXY)-, (.ALPHA.S)-', 'Benzo(b)thiophene-7-propanoic acid, alpha-methoxy-4-(2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy)-, (alphaS)-', 'R1439; RO0728804', 'Aleglitazar', 'Aleglitazar', '475479-34-6']	437.129694	3.693340000000002	both	mcebio	pluskal_mce_1D1_D23_id
LDXYBEHACFJIEL-HNNXBMFYSA-N	LDXYBEHACFJIEL	Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N)cnc2c1	Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cnc2c1	Anagliptin	['Anagliptin', '739366-20-2', 'suiny', 'sk-0403', 'Anagliptin [INN]', '(S)-N-(2-((2-(2-Cyanopyrrolidin-1-yl)-2-oxoethyl)amino)-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide', 'CWP-403', 'N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide', 'CHEMBL1929396', 'Pyrazolo(1,5-a)pyrimidine-6-carboxamide, N-(2-((2-((2S)-2-cyano-1-pyrrolidinyl)-2-oxoethyl)amino)-2-methylpropyl)-2-methyl-', 'K726J96838', 'CHEMBL1929387', 'UNII-K726J96838', 'N-(2-((2-((2S)-2-CYANOPYRROLIDIN-1-YL)-2-OXOETHYL)AMINO)-2-METHYLPROPYL)-2-METHYLPYRAZOLO(1,5-A)PYRIMIDINE-6-CARBOXAMIDE', 'N-[2-({2-[(2s)-2-Cyanopyrrolidin-1-Yl]-2-Oxoethyl}amino)-2-Methylpropyl]-2-Methylpyrazolo[1,5-A]pyrimidine-6-Carboxamide', 'ANAGLIPTIN [MI]', 'Anagliptin (JAN/INN)', 'ANAGLIPTIN [JAN]', 'ANAGLIPTIN [WHO-DD]', 'SCHEMBL905393', 'GTPL11582', 'CHEBI:136043', 'LDXYBEHACFJIEL-HNNXBMFYSA-N', 'C19H25N7O2', 'DTXSID401045689', 'BDBM50359366', 'MFCD19443729', 's5909', 'SK0403', 'AKOS027325601', 'CS-4510', 'DB12417', 'compound 4a [PMID: 22019046]', 'NCGC00484798-01', 'HY-14877', 'MS-26302', 'NS00072938', 'D09780', 'A916481', 'Q15269682', 'Anagliptin', 'Anagliptin', '739366-20-2']	383.206973	0.3266700000000004	both	mcebio	pluskal_mce_1D1_D23_id
QCXQLSGBOUUVNH-UHFFFAOYSA-N	QCXQLSGBOUUVNH	OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2)cc1	OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2)cc1	LM22B-10	"['LM22B-10', '342777-54-2', '2-[[4-[[4-[Bis-(2-hydroxyethyl)-amino]-phenyl]-(4-chloro-phenyl)-methyl]-phenyl]-(2-hydroxy-ethyl)-amino]-ethanol', 'LM22B 10', '2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol', ""2,2',2',2'''-[[(4-Chlorophenyl)methylene]bis(4,1-phenylenenitrilo)]tetrakisethanol"", ""2,2',2'',2'''-((((4-Chlorophenyl)methylene)bis(4,1-phenylene))bis(azanetriyl))tetrakis(ethan-1-ol)"", 'CBMicro_004706', 'SCHEMBL2759083', 'QCXQLSGBOUUVNH-UHFFFAOYSA-N', 'AMY23743', 'BCP30139', 'EX-A3174', 'SMSF0003215', 's6760', 'ZB0041', 'AKOS032963644', 'CB07009', 'CS-7663', 'AC-36349', 'AS-74990', 'BIM-0004729.P001', 'HY-104047', 'C74759', ""4,4'-(4-Chlorobenzylidene)bis[N,N-bis(2-hydroxyethyl)aniline]"", 'LM22B 10; LM22B10; LM 22B10; LM-22B10; LM22B10', ""2,2',2'',2'''-((((4-chlorophenyl)methylene)bis(4,1-phenylene))bis(azanetriyl))tetraethanol"", '2-{[4-({4-[bis(2-hydroxyethyl)amino]phenyl}(4-chlorophenyl)methyl)phenyl](2-hydroxyethyl)amino}ethan-1-ol', '2-{[4-({4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL}(4-CHLOROPHENYL)METHYL)PHENYL](2-HYDROXYETHYL)AMINO}ETHANOL', 'LM22B10', 'LM22B-10', 'LM22B-10', '342777-54-2']"	484.212885	2.17685	missing	mcebio	pluskal_mce_1D1_D24_id
ACWCANXGLNLMJB-NSCUHMNNSA-N	ACWCANXGLNLMJB	CC=Cn1cnc2c(N)ncnc21	C/C=C/n1cnc2c(N)ncnc21	9-propenyladenine	['9-propenyladenine', '1446486-33-4', '4121-40-8', '(E)-9-(Prop-1-en-1-yl)-9H-purin-6-amine', 'Tenofovir Impurity 2', '9-(Prop-1-en-1-yl)-9H-purin-6-amine', '9-(1E)-1-Propen-1-yl-9H-purin-6-amine', 'Mutagenic Impurity of Tenofovir Disoproxil', '9-[(E)-prop-1-enyl]purin-6-amine', 'HF7RUR5G44', 'Tenofovir disoproxil impurity K [WHO-IP]', '9H-Purin-6-amine, 9-(1-propen-1-yl)-', '9H-Purin-6-amine, 9-(1-propenyl)- adenine, 9-propenyl-', '(E)-9-(prop-1-enyl)-9H-purin-6-amine', 'adenine-9-ylpropylene', '(Z)-Mutagenic Impurity of Tenofovir Disoproxil', 'UNII-HF7RUR5G44', 'Mutagenic Impurity of Tenofovir Disoproxil;Tenofovir Impurity 2', 'AMY11124', 'MFCD20705512', 'AKOS025404970', 'CS-6220', 's11120', 'AS-81107', 'DB-361777', 'HY-100079', 'A873107', '((E)-9-(PROP-1-ENYL)-9H-PURIN-6-AMINE)', '9-(1E)-1-Propen-1-yl-9H-purin-6-amine; Tenofovir Disoproxil Related Compound B', '9-[(E)-1-Propenyl]-9H-purine-6-amine', 'Mutagenic Impurity of Tenofovir Disoproxil; Tenofovir Impurity 2', '9-propenyladenine', '9-Propenyladenine', '1446486-33-4']	175.085795	0.0900700000000002	positive	mcebio	pluskal_mce_1D1_D24_id
VMVOHHPQIAPYHG-NRFANRHFSA-N	VMVOHHPQIAPYHG	O=C(CF)CNC(=O)C(Cc1ccccc1)NC(=O)c1cccc2ccccc12	O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12	FMK 9a	['FMK 9a', '1955550-51-2', 'FMK-9a', 'CHEMBL4520267', 'N-[(1S)-1-Benzyl-2-[(3-fluoro-2-oxo-propyl)amino]-2-oxo-ethyl]naphthalene-1-carboxamide', 'N-[(2S)-1-[(3-Fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide', 'FMK9a', 'FMK 9a?', 'BDBM50536838', 'AKOS040741741', 'CS-6472', 'MS-26558', 'HY-100522', 'G16067', '(2S)-N-(3-FLUORO-2-OXOPROPYL)-2-(NAPHTHALEN-1-YLFORMAMIDO)-3-PHENYLPROPANAMIDE', '(S)-N-(1-((3-Fluoro-2-oxopropyl)amino)-1-oxo-3-phenylpropan-2-yl)-1-naphthamide', 'FMK 9a', 'FMK 9a', '1955550-51-2']	392.153621	2.29786	both	mcebio	pluskal_mce_1D1_D24_id
XDVXQQDQFWVCAU-GOPGUHFVSA-N	XDVXQQDQFWVCAU	COc1cc2c(cc1)c1c([nH]2)C(CC(C)C)N2C(=O)C(C)NC(=O)C2C1	COc1cc2c(cc1)c1c([nH]2)[C@H](CC(C)C)N2C(=O)[C@H](C)NC(=O)[C@@H]2C1	BCRP-IN-1	"['BCRP-IN-1', '1699720-85-8', '(S)-ML753286', '(2S,5S,8S)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione', ""(3S,6S,12aS)-6-isobutyl-9-methoxy-3-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", 'CHEMBL3746621', 'SCHEMBL16645183', 'XDVXQQDQFWVCAU-GOPGUHFVSA-N', 'BDBM106203', 'AKOS040732560', 'MS-25563', 'HY-100390', 'US9695174, I-1', 'CS-0018774', 'G15952', 'BCRP-IN-1', '(S)-ML753286', '1699720-85-8']"	355.189592	1.5350499999999996	missing	mcebio	pluskal_mce_1D1_D24_id
IYOZTVGMEWJPKR-VOMCLLRMSA-N	IYOZTVGMEWJPKR	CC(N)C1CCC(C(=O)Nc2ccncc2)CC1	C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1	y-27632	['y-27632', '146986-50-7', 'Y-27632 dihydrochloride', 'Y27632', 'Y 27632', 'cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-pyridinyl-, trans-', '4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide', 'Y-27632, free base', '0X370ROP6H', 'CHEBI:75393', '4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide', '(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE', '521059-79-0', '(1R,4r)-4-((R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide', '(R)-(+)-trans-N-(4-pyridyl)-4-(1-aminoethyl)-cyclohexanecarboxamide', 'Ximelegatran', '(R)-4-(1-Aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide', 'trans-4-((R)-1-Aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide', 'Y27', 'UNII-0X370ROP6H', '(+)-(r)-trans-4-(1-aminoethyl)-n-(4-pyridyl)cyclohexanecarboxamide', '(R)-Trans-4-(1-Aminoethyl)-N-(4-Pyridyl)cyclohexanecarboxamide', '[+]-[R]-trans-4-[1-aminoethyl]-N-[4-pyridyl]cyclohexanecarboxamide', 'Cyclohexanecarboxamide, 4-(1-aminoethyl)-N-4-pyridinyl-, [4(R)-trans]-', '2etr', '2gnf', '2gnj', 'CYCLOHEXANECARBOXAMIDE, 4-((1R)-1-AMINOETHYL)-N-4-PYRIDINYL-, TRANS-', 'CYCLOHEXANECARBOXAMIDE, 4-(1-AMINOETHYL)-N-4-PYRIDINYL-, (4(R)-TRANS)-', '1q8t', 'BiomolKI_000071', 'Y27632 dihydrochloride', 'BiomolKI2_000075', 'CBiol_001962', 'BSPBio_001234', 'KBioGR_000574', 'KBioSS_000574', 'SCHEMBL598993', 'CHEMBL559147', 'GTPL5290', 'ROCK Inhibitor, Y-27632', 'SCHEMBL1980406', 'SCHEMBL7804373', 'CHEMBL1083134', 'CHEMBL1188380', 'DTXSID7043740', 'SCHEMBL13970844', 'SCHEMBL18935698', 'Y-27632DIHYDROCHLORIDE', 'BDBM14029', 'BDBM86729', 'CHEBI:92773', 'KBio2_000574', 'KBio2_003142', 'KBio2_005710', 'KBio3_001027', 'KBio3_001028', '4-[(1R)-1-aminoethyl]-N-(4-pyridyl)cyclohexanecarboxamide', 'BCPP000008', 'Bio1_000248', 'Bio1_000737', 'Bio1_001226', 'Bio2_000457', 'Bio2_000937', 'HMS1362N15', 'HMS1792N15', 'HMS1990N15', 'HMS3403N15', 'Y 27632 [WHO-DD]', 'BDBM50319631', 'NSC751297', 's6390', '(1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide', 'AKOS026750241', 'AKOS028109253', 'AM81233', 'CCG-204428', 'CS-0131', 'DB08756', 'NSC-751297', 'IDI1_002212', 'SMP2_000199', 'NCGC00092276-02', 'NCGC00092276-03', 'NCGC00092276-04', 'NCGC00092276-05', 'NCGC00092276-06', 'NCGC00092276-07', 'NCGC00092276-08', 'NCGC00092276-09', 'NCGC00092276-10', 'NCGC00387412-04', 'AS-77772', 'HY-10071', 'J888.082D', 'CAS_146986-50-7', 'NS00073644', 'A25646', 'J-008296', 'J-525164', 'Q6584634', 'BRD-K44084986-001-03-9', 'BRD-K44084986-300-02-7', 'trans-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexanecarboxamide', 'trans-4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexanecarboxamide', '(1R,4r)-4-((R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexane-1-carboxamide', '(R)-(+)-trans-4-(1-Aminoethyl)-N-(4-Pyridyl)cyclohexanecarboxamide', '4.BETA.-((1R)-1-AMINOETHYL)-N-(4-PYRIDINYL)CYCLOHEXANE-1.ALPHA.-CARBOXAMIDE', 'Cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-pyridinyl-, trans- (9CI)', 'trans-4-[(1R)-1-Aminoethyl]-N-4-pyridinylcyclohexanecar boxamide dihydrochloride', '(1R,4r)-4-((R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide dihydrochloride', '(R)-(+)-trans-4-(1-Aminoethyl)-N-(4-Pyridyl)cyclohexanecarboxamide dihydrochloride', '(1R,4r)-4-((R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexane-1-carboxamide dihydrochloride', '129830-38-2', 'Y-27632 (dihydrochloride)', 'Y-27632 2HCl', 'Y 27632 dihydrochloride', 'Rock inhibitor y-27632', 'Q9828II7F3', 'Y-27632 (dihydrochloride) (GMP)', 'trans-4-[(1R)-1-Aminoethyl]-N-4-pyridinylcyclohexanecarboxamide dihydrochloride', 'trans-4-((R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide dihydrochloride', '(R)-4-(1-Aminoethyl)-N-(pyridin-4-yl)cyclohexane-1-carboxamide dihydrochloride', 'Cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-pyridinyl-, hydrochloride (1:2), trans-', '1983329-96-9', 'Y27632 2HCl', 'Y 27632 hydrochloride', 'UNII-Q9828II7F3', 'Y 27632 HCl', 'CYCLOHEXANECARBOXAMIDE, 4-((1R)-1-AMINOETHYL)-N-4-PYRIDINYL-, HYDROCHLORIDE (1:2), TRANS-', 'C14H21N3O.2HCl', 'SCHEMBL819701', 'SCHEMBL819702', 'CHEMBL536267', 'TB1254-GMP', 'CHEMBL1605605', 'DTXSID3042635', 'EX-A423', '4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;dihydrochloride', 'EX-A3440', 'WFA98650', 'Tox21_500333', 'HB2297', 'HY-10583G', 'MFCD03490488', 'AKOS024456492', 'CCG-100675', 'CS-0878', 'NCGC00092276-01', 'NCGC00093773-01', 'NCGC00261018-01', 'AC-35974', 'AS-74311', 'BY162499', 'HY-10583', 'CS-0615630', 'S1049', 'SW219086-1', 'Y0018', 'Y-27632 dihydrochloride, >=98% (HPLC)', 'A888815', 'SR-00000001060', 'J-005723', 'SR-00000001060-1', 'Q27287129', 'Y-27632 - CAS 146986-50-7', '(+)-(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL)CYCLOHEXANECARBOXAMIDE DIHYDROCHLORIDE', '(R)-(+)-TRANS-N-(4-PYRIDYL)-4-(1-AMINOETHYL)-CYCLOHEXANECAR BOXAMIDE, 2HCL', '(r)-(+)-trans-N-(4-pyridyl)-4-(1-aminoethyl)-cyclohexanecarboxamide dihydrochloride', '4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide dihydrochloride', '(1R,4R)-4-[(1R)-1-AMINOETHYL]-N-(PYRIDIN-4-YL)CYCLOHEXANE-1-CARBOXAMIDE DIHYDROCHLORIDE', 'CYCLOHEXANECARBOXAMIDE, 4-((1R)-1-AMINOETHYL)-N-4-PYRIDINYL-, DIHYDROCHLORIDE, TRANS-', 'Trans-4-[(1R)-1-Aminoethyl]-N-4-pyridinylcyclohexanecarboxamide dihydrochloride (Y-27632 dihydrochloride)', 'y-27632', 'Y-27632 (dihydrochloride)', '129830-38-2']	247.168462	1.7930899999999996	both	mcebio	pluskal_mce_1D1_D24_id
DCGDPJCUIKLTDU-SUNYJGFJSA-N	DCGDPJCUIKLTDU	Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1	Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1	IDH-305	"['IDH-305', '1628805-46-8', 'A791KH7YZW', '(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one', 'IDH305', ""(4R)-4-[(1S)-1-fluoroethyl]-3-(2-{[(1S)-1-[4-methyl-2'-(trifluoromethyl)-[3,4'-bipyridin]-6-yl]ethyl]amino}pyrimidin-4-yl)-1,3-oxazolidin-2-one"", ""(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one"", ""(R)-4-((S)-1-fluoroethyl)-3-(2-(((S)-1-(4-methyl-2'-(trifluoromethyl)-[3,4'-bipyridin]-6-yl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one"", ""(4R)-4-[(1S)-1-Fluoroethyl]-3-(2-([(1s)-1-[4-methyl-2'-(trifluoromethyl)-[3,4'-bipyridin]-6-yl]ethyl]amino)pyrimidin-4-yl)-1,3-oxazolidin-2-one"", 'UNII-A791KH7YZW', 'CHEMBL3947537', 'SCHEMBL16045032', 'BDBM247859', 'EX-A3224', 'MFCD31630851', 'NSC812928', 's3574', 'AKOS040741865', 'CS-8084', 'NSC-812928', 'MS-29116', 'HY-104036', 'P18095', 'US9434719, 466', ""(4R)-4-[(1S)-1-FLUOROETHYL]-3-(2-{[(1S)-1-[4-METHYL-2'-(TRIFLUOROMETHYL)-[3,4'-BIPYRIDIN]-6-YL]ETHYL]AMINOPYRIMIDIN-4-YL)-1,3-OXAZOLIDIN-2-ONE"", ""(4R)-4-[(1S)-1-Fluoroethyl]-3-(2-{[(1S)-1-[4-methyl-2'-(trifluoromethyl)-[3,4'-bipyridin]-6-yl]ethyl]aminopyrimidin-4-yl)]-1,3-oxazolidin-2-one"", ""2-OXAZOLIDINONE, 4-((1S)-1-FLUOROETHYL)-3-(2-(((1S)-1-(4-METHYL-2'-(TRIFLUOROMETHYL)(3,4'-BIPYRIDIN)-6-YL)ETHYL)AMINO)-4-PYRIMIDINYL)-, (4R)-"", 'C81', 'A16943', 'IDH-305', 'IDH-305', '1628805-46-8']"	490.174037	3.811750000000002	both	mcebio	pluskal_mce_1D1_D24_id
NQDROBVIYYEMDQ-WFYKWJGLSA-N	NQDROBVIYYEMDQ	COc1c(OC)cc(C=CC(=O)C2(C(=O)C=Cc3cc(OC)c(OC)cc3)CCCCC2)cc1	COc1c(OC)cc(/C=C/C(=O)C2(C(=O)/C=C/c3cc(OC)c(OC)cc3)CCCCC2)cc1	FLLL32	"['FLLL32', '1226895-15-3', ""(2E,2'E)-1,1'-(cyclohexane-1,1-diyl)bis(3-(3,4-dimethoxyphenyl)prop-2-en-1-one)"", 'CHEMBL2172012', 'FLLL-32; FLLL 32', 'SCHEMBL10054093', ""(2E,2'E)-1,1'-cyclohexylidenebis[3-(3,4-dimethoxyphenyl)-2-propen-1-one]"", '(2E)-3-(3,4-dimethoxyphenyl)-1-{1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]cyclohexyl}prop-2-en-1-one', '(E)-3-(3,4-dimethoxyphenyl)-1-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]cyclohexyl]prop-2-en-1-one', 'BCP28141', 'EX-A1096', 'MFCD27976793', 's7259', 'AKOS030626979', 'CCG-269394', 'NCGC00481557-01', 'AC-33050', 'BS-14678', 'HY-100544', 'CS-0019689', 'A927413', '1,7-Bis(3,4-dimethoxyphenyl)-4,4-pentamethylene-1,6-heptadiene-3,5-dione', 'FLLL32', 'FLLL32', '1226895-15-3']"	464.219889	3.5772400000000024	missing	mcebio	pluskal_mce_1D1_D24_id
BVAHPPKGOOJSPU-UHFFFAOYSA-N	BVAHPPKGOOJSPU	CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl	CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl	GSK2256098	['GSK2256098', '1224887-10-8', 'GSK-2256098', 'GTPL7939', '2-((5-Chloro-2-((1-isopropyl-3-methyl-1H-pyrazol-5-yl)amino)pyridin-4-yl)amino)-N-methoxybenzamide', 'GSK 2256098', 'CHEMBL4742157', 'R7O0O4110G', '2-(5-chloro-2-(1-isopropyl-3-methyl-1H-pyrazol-5-ylamino)pyridin-4-ylamino)-N-methoxybenzamide', '2-[(5-chloro-2-{[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]amino}pyridin-4-yl)amino]-N-methoxybenzamide', 'Benzamide, 2-[[5-chloro-2-[[3-methyl-1-(1-methylethyl)-1H-pyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxy-', 'GTPL7939;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]pyridin-4-yl]amino]-N-methoxybenzamide', 'BVAHPPKGOOJSPU-UHFFFAOYSA-N', '2-((5-CHLORO-2-((3-METHYL-1-(1-METHYLETHYL)-1H-PYRAZOL-5-YL)AMINO)-4-PYRIDINYL)AMINO)-N-METHOXYBENZAMIDE', '2-[[5-chloro-2-[[3-methyl-1-(1-methylethyl)-1H-pyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide', 'BENZAMIDE, 2-((5-CHLORO-2-((3-METHYL-1-(1-METHYLETHYL)-1H-PYRAZOL-5-YL)AMINO)-4-PYRIDINYL)AMINO)-N-METHOXY-', 'SCHEMBL691518', 'UNII-R7O0O4110G', 'EX-A671', 'AMY16729', 'BCP18311', 'BDBM50568532', 'MFCD30502650', 'NSC800999', 's8523', 'GSK2256098 [WHO-DD]', 'AKOS030627136', 'CCG-268826', 'CS-6083', 'NSC-800999', 'AC-29885', 'AS-74894', 'HY-100498', 'A903443', 'Q27077884', '2-[(5-Chloro-2-{[3-methyl-1-(1-methylethyl)-1H-pyrazol-5-yl]amino}-4-pyridiny)amino]-N-(methyloxy)benzamide', '2-[(5-Chloro-2-{[3-methyl-1-(1-methylethyl)-1H-pyrazol-5-yl]amino}-4-pyridinyl)amino]-N-(methyloxy)benzamide', '2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]pyridin-4-yl]amino]-N-methoxybenzamide', 'B0084-470953', 'GSK2256098', 'GSK2256098', '1224887-10-8']	414.157102	2.967360000000001	missing	mcebio	pluskal_mce_1D1_D24_id
WDVSHHCDHLJJJR-UHFFFAOYSA-N	WDVSHHCDHLJJJR	Nc1cc2nc3cc(N)ccc3cc2cc1	Nc1cc2nc3cc(N)ccc3cc2cc1	Proflavine	['Proflavine', 'acridine-3,6-diamine', 'Proflavin', '92-62-6', '3,6-Diaminoacridine', '3,6-ACRIDINEDIAMINE', 'Isoflav base', 'Proflavine hemisulfate', 'Proflavine [INN]', 'Proflavina', 'Proflavinum', '2,8-Diaminoacridinium', 'Acridine, 3,6-diamino-', '3,7-Diamino-5-azaanthracene', '2,8-Diaminoacridine', '1811-28-5', 'Proflavine (hemisulfate)', 'CY3RNB3K4T', 'CHEBI:8452', 'Profura', 'Progarmed', '3,6-Diaminoacridine hemisulfate salt', 'Proflavinum [INN-Latin]', 'PRL', 'Proflavina [INN-Spanish]', 'Proflavin hemisulfate;3,6-Diaminoacridine hemisulfate', '2,8-Diaminoacridine (European)', 'CCRIS 1244', 'MFCD00149650', 'HSDB 7071', 'NCGC00166245-01', 'EINECS 202-172-4', 'UNII-CY3RNB3K4T', 'BRN 0166050', 'AI3-52128', '1bcu', '1qvt', '1qvu', '3,6-Acridinediamine hydrochloride', '3,6-diaminoacridin', 'proflavine-hemisulfate', 'PROFLAVINE [MI]', 'PROFLAVINE [HSDB]', 'PROFLAVINE [VANDF]', 'NCIMech_000209', 'PROFLAVINE [WHO-DD]', 'SCHEMBL27386', '5-22-11-00322 (Beilstein Handbook Reference)', 'AE-562/12222295', 'CHEMBL55400', 'Proflavine;3,6-Diaminoacridine', 'SCHEMBL8149677', 'YSCH0132', 'DTXSID9043776', 'BDBM12590', 'WDVSHHCDHLJJJR-UHFFFAOYSA-', '2v57', 'Proflavine hemisulfate salt hydrate', 'HY-B1741', '>96.0%(T)(HPLC)', 'MFCD00005030', 'AKOS005449844', 'AT13412', 'CCG-339542', 'DB01123', 'NCGC00166245-02', 'NCI60_004643', 'NCI60_004767', 'NCI60_032077', 'TS-08258', 'CS-0013756', 'NS00008797', 'S5776', 'AB00375967-03', 'AB00375967_04', '(6-aminoacridin-3-yl)amine;sulfuric acid;hydrate', 'A909942', 'Q420454', 'SR-01000883943', 'SR-01000883943-1', 'InChI=1/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2', '3,6-diamino acridine hydrochloride', 'STK380650', 'Proflavin hemisulfate; 3,6-Diaminoacridine hemisulfate', 'Proflavine', 'Proflavine (hemisulfate)', '1811-28-5']	209.095297	0.9343400000000002	positive	mcebio	pluskal_mce_1D1_D24_id
IOVGROKTTNBUGK-SJKOYZFVSA-N	IOVGROKTTNBUGK	CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1	C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1	ritodrine	['ritodrine', '26652-09-5', 'Ritodrina', 'rel-RITODRINE', '4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol', 'I0Q6O6740J', 'Ritodrinehydrochloride', 'Ritodrinium', 'DU-21220', 'Ritodrina [INN-Spanish]', 'Ritodrinium [INN-Latin]', 'DU21220', 'DU 21220', 'Ritodrine [USAN:INN:BAN]', 'UNII-I0Q6O6740J', 'p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol', '(+)-ritodrine', 'EINECS 247-879-9', 'BRN 2388728', '(1S,2R)-ritodrine', 'RITODRINE [INN]', 'RITODRINE [MI]', 'RITODRINE [USAN]', 'RITODRINE [VANDF]', 'RITODRINE [WHO-DD]', 'Lopac0_001041', 'CHEMBL489553', '2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)propanol', 'SCHEMBL12959065', 'HY-B0452A', 'CHEBI:156577', '(1S,2R)-2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)-1-propanol', 'BDBM50493311', 'erythro-p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol', 'CCG-205118', 'SDCCGSBI-0051011.P002', '4-Hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)benzenemethanol (R*,S*)-', 'Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, (R*,S*)-', 'Benzyl alcohol, p-hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)-, erythro-', 'NCGC00162324-01', 'NCGC00162324-02', 'NCGC00162324-06', 'CS-0013783', 'AB00698529-06', 'AB00698529_07', '4-(2-((1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-ylamino)ethyl)phenol', '(+)-erythro-1-(p-hydroxyphenyl)-2-[2-(p-hydroxyphenyl)ethylamino]-1-propanol', '4-[(1S,2R)-1-HYDROXY-2-{[2-(4-HYDROXYPHENYL)ETHYL]AMINO}PROPYL]PHENOL', '4-[2-[[(1S, 2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol', '23239-51-2', 'Ritodrine (hydrochloride)', 'Ritodrine hydrochloride', 'Yutopar', 'RITODRINE HCL', 'Ritodrine hydrochloride (Yutopar)', 'ESJ56Q60GC', 'Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, hydrochloride, (R*,S*)-(+-)-', '4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol;hydrochloride', 'Luteonin', '52447-11-7', 'Benzenemethanol, 4-hydroxy-alpha-[(1R)-1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, hydrochloride (1:1), (alphaS)-rel-', 'NSC 291565', '4-(2-((1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl)amino)ethyl)phenol hydrochloride', 'SMR000326750', '(+-)-Ritodrine hydrochloride', 'SR-01000076101', 'Utopar', 'Pre-Par', 'DU 21220; Miolene; NSC 291565', 'UNII-ESJ56Q60GC', '(+-)-erythro-1-(p-Hydroxyphenyl)-2-(2-(p-hydroxyphenyl)ethylamino)-1-propanol', 'MLS000859888', 'MLS001148127', 'MLS001333191', 'MLS001333192', 'MLS006011162', 'SCHEMBL3677546', 'CHEMBL1376064', 'DTXSID00200447', 'REGID_for_CID_3040551', 'HY-B0452', 'EINECS 245-514-8', 'RITODRINE HYDROCHLORIDE [MI]', 'Tox21_501041', 'RITODRINE HYDROCHLORIDE [JAN]', 's2533', 'RITODRINE HYDROCHLORIDE [USAN]', 'AKOS024374986', 'CCG-222345', 'LP01041', 'RITODRINE HYDROCHLORIDE [MART.]', 'RITODRINE HYDROCHLORIDE [VANDF]', 'RITODRINE HYDROCHLORIDE [USP-RS]', 'RITODRINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094326-01', 'NCGC00261726-01', 'Ritodrine hydrochloride [USAN:USP:JAN]', 'BCP0726000243', 'EU-0101041', 'RITODRINE HYDROCHLORIDE [ORANGE BOOK]', 'SW219275-1', 'RITODRINE HYDROCHLORIDE [USP IMPURITY]', 'R 0758', 'SR-01000076101-2', 'SR-01000076101-4', 'Q27277341', 'N-(p-Hydroxyphenethyl)-4-hydroxynorephedrine hydrochloride', 'Ritodrine hydrochloride in dextrose 5% in plastic container', 'erythro-p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol hydrochloride', '(R*,S*)-4-Hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)benzyl alcohol hydrochloride', 'BENZENEMETHANOL, 4-HYDROXY-.ALPHA.-(1-((2-(4-HYDROXYPHENYL)ETHYL)AMINO)ETHYL)-, HYDROCHLORIDE, (R*,S*)-', 'Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, hydrochloride, (R*,S*)-', 'Benzyl alcohol, p-hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)-, hydrochloride, erythro-', 'ERYTHRO-P-HYDROXY-.ALPHA.-(1-((P-HYDROXYPHENETHYL)AMINO)ETHYL)BENZYL ALCOHOL HYDROCHLORIDE', 'rel-4-(2-((1S,2R)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-ylamino)ethyl)phenol hydrochloride', 'DU21220 (hydrochloride)', 'ritodrine', 'Ritodrine (hydrochloride)', '23239-51-2']	287.152144	1.3177599999999998	both	mcebio	pluskal_mce_1D1_D24_id
YAJWYFPMASPAMM-HXUWFJFHSA-N	YAJWYFPMASPAMM	CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1	CC1=C(C#N)[C@@H](c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1	BAY-85-8501	['BAY-85-8501', '1161921-82-9', 'BAY 85-8501', 'U9DE68P1CA', '(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile', 'UNII-U9DE68P1CA', 'CHEMBL3617973', '(4S)-4-(4-Cyano-2-(methylsulfonyl)phenyl)-1,2,3,4-tetrahydro-3,6-dimethyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-5-pyrimidinecarbonitrile', '5-Pyrimidinecarbonitrile, 4-(4-cyano-2-(methylsulfonyl)phenyl)-1,2,3,4-tetrahydro-3,6-dimethyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-, (4S)-', 'YAJWYFPMASPAMM-HXUWFJFHSA-N', '5-Pyrimidinecarbonitrile, 4-[4-cyano-2-(methylsulfonyl)phenyl]-1,2,3,4-tetrahydro-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-, (4S)-', 'SCHEMBL121431', 'BDBM50120437', 'AKOS040736087', 'BB166655', 'HY-19908', 'MS-28800', 'CS-0016945', 'BAY-85-8501', 'BAY-85-8501', '1161921-82-9']	474.097346	3.7385100000000016	negative	mcebio	pluskal_mce_1D1_E1_id
YAJWYFPMASPAMM-FQEVSTJZSA-N	YAJWYFPMASPAMM	CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1	CC1=C(C#N)[C@H](c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1	(R)-BAY-85-8501	['(R)-BAY-85-8501', 'BAY85-8501', '2446175-39-7', 'HY-19908B', 'AKOS040736078', 'MS-28799', 'CS-0101215', '(4R)-4-(4-Cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile', '(R)-BAY-85-8501', '(R)-BAY-85-8501', '2446175-39-7']	474.097346	3.7385100000000016	negative	mcebio	pluskal_mce_1D1_E1_id
RUOOPLOUUAYNPY-UHFFFAOYSA-N	RUOOPLOUUAYNPY	CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cc(O)ccc1	CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cc(O)ccc1	DIMETHYLENASTRON	['DIMETHYLENASTRON', '863774-58-7', 'Eg5 Inhibitor III, Dimethylenastron', '2,3,4,6,7,8-Hexahydro-4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo-5(1H)-quinazolinone', '7,7-Dimethyl-4-(3-hydroxyphenyl)-5-oxo-3,4,5,6,7,8-hexahydroquinazolin-2(1H)-thione', '4-(3-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one', 'dimethyl enastron', 'Eg5 inhibitor III', 'SCHEMBL5178439', 'DTXSID40469410', 'Eg5 Inhibitor IIIDimethylenastron', 'Eg5 inhibitor iii,dimethylenastron', 'Eg5 Inhibitor IIIDimethylenastron?', 'BCP17179', 'MFCD09264157', 'AKOS025142068', 'CS-5480', 'NCGC00387255-02', 'NCGC00387255-04', 'AC-35426', 'AS-16431', 'HY-19944', 'D5812', 'C76804', 'A917740', 'DIMETHYLENASTRON', 'Dimethylenastron', '863774-58-7']	302.108899	2.03708	missing	mcebio	pluskal_mce_1D1_E1_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Citric acid bp', 'Citric acid,hydrous', 'Citric acid, hydrous', 'INS NO.330', 'INS-330', '10402-15-0', 'E-330', 'Citric acid-[13C6]', 'Citric Acid (Anhydrous)', 'citric acid (Fragrance Grade)', 'Citric Acid (Industrial Grade)', 'BBL002530', 'STK286098', 'Anatabine (dicitrate)', 'Anatabine dicitrate', 'HY-19918A', 'MS-30000', 'CS-0114086', 'citric acid', 'Anatabine (dicitrate)', '77-92-9']	192.027003	-1.2484999999999995	negative	mcebio	pluskal_mce_1D1_E1_id
ULSSJYNJIZWPSB-CVRXJBIPSA-N	ULSSJYNJIZWPSB	CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21	C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21	209984-57-6	['209984-57-6', 'LY-411575', 'LY411575', '(S)-2-((S)-2-(3,5-difluorophenyl)-2-hydroxyacetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide', 'CHEMBL392068', 'CHEBI:87359', 'n2-[(2s)-2-(3,5-difluorophenyl)-2-hydroxyethanoyl]-n1-[(7s)-5-methyl-6-oxo-6,7-dihydro-5h-dibenzo[b,d]azepin-7-yl]-l-alaninamide', 'LY 411575', 'Benzeneacetamide, N-[(1S)-2-[[(7S)-6,7-dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-alpha-hydroxy-, (alphaS)-', '(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide', 'SCHEMBL33171', 'DTXSID40439850', 'HMS3884D16', 'EX-A2095', 'BDBM50241259', 'MFCD09832551', 'AKOS027422645', 'BCP9000887', 'CCG-269539', 'CS-0309', 'LSN-411575', 'MRF-0000002', 'NCGC00346841-01', '(2S)-2-[[(2S)-2-(3,5-Difluorophenyl)-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][3]benzazepin-7-yl]propanamide', 'AC-32717', 'AS-75248', 'HY-50752', 'LY 411,575', 'S2714', 'SW219335-1', 'LY-411575, >=97% (HPLC)', 'A879304', 'J-013751', 'Q27159557', '(2S)-2-((S)-2-(3,5-difluorophenyl)-2-hydroxyacetamido)-N-((7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide', '(2S)-2-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetamido]-N-[(10S)-8-methyl-9-oxo-8-azatricyclo[9.4.0.0(2),?]pentadeca-1(15),2(7),3,5,11,13-hexaen-10-yl]propanamide', '(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide', '(S)-2-[(S)-2-(3,5-difluoro-phenyl)-2-hydroxy-acetylamino]-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-propionamide', 'LSN411575;N2-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethanoyl]-N1-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamide;LY411575', 'N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamide', 'n(2)-[(2s)-2-(3,5-difluorophenyl)-2-hydroxyethanoyl]-n(1)-[(7s)-5-methyl-6-oxo-6,7-dihydro-5h-dibenzo[b,d]azepin-7-yl]-l-alaninamide', 'N2-((2S)-2-(3,5-difluorophenyl)-2-hydroxyethanoylDN1-((7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo(b,d)azepin-7-yl)-L-alaninamide', '209984-57-6', 'LY-411575', '209984-57-6']	479.165663	2.13375	both	mcebio	pluskal_mce_1D1_E1_id
IBDYYOQKQCCSDP-QFIPXVFZSA-N	IBDYYOQKQCCSDP	CCCC(Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1	CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1	glucagon receptor antagonists-4	['glucagon receptor antagonists-4', '1393124-08-7', 'PF-06291874', 'CGY4I8F278', '(S)-3-(4-(1-(3,5-dimethyl-4-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenoxy)butyl)benzamido)propanoic acid', 'CHEMBL2381848', 'PF06291874', 'UNII-CGY4I8F278', 'SCHEMBL11901097', '3-[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid', 'EX-A1994', 'BDBM50433577', 'AKOS030526091', 'CS-5665', 'DB15065', 'AC-35413', 'BS-15360', 'HY-19947', 'C72564', 'PF06291874; Glucagon receptor antagonists-4', 'A927761', 'PF-06291874, >=98% (HPLC)', 'Glucagon receptor antagonists-4Glucagon receptor antagonists-4', '.BETA.-ALANINE, N-(4-((1S)-1-(3,5-DIMETHYL-4-(4-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)PHENOXY)BUTYL)BENZOYL)-', 'beta-Alanine, N-(4-((1S)-1-(3,5-dimethyl-4-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenoxy)butyl)benzoyl)-', 'glucagon receptor antagonists-4', 'PF-06291874', '1393124-08-7']	503.203191	4.706670000000003	both	mcebio	pluskal_mce_1D1_E1_id
CLGCHUKGBICQTE-UHFFFAOYSA-N	CLGCHUKGBICQTE	Cc1nc(-c2c(-c3ncc(C(F)(F)F)cc3)n(C)nc2)c2c(N3CCC3)ncnn12	Cc1nc(-c2c(-c3ncc(C(F)(F)F)cc3)n(C)nc2)c2c(N3CCC3)ncnn12	1394033-54-5	['1394033-54-5', 'PF-05180999', 'PF 05180999', '4-(1-Azetidinyl)-7-methyl-5-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]-imidazo[5,1-f][1,2,4]triazine', 'PF-999', '5L84K4IEN9', '4-(1-Azetidinyl)-7-methyl-5-(1-methyl-5-(5-(trifluoromethyl)-2-pyridinyl)-1H-pyrazol-4-yl)imidazo(5,1-F)(1,2,4)triazine', '4-(azetidin-1-yl)-7-methyl-5-[1-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazine', '4-(azetidin-1-yl)-7-methyl-5-{1-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}imidazo[5,1-f][1,2,4]triazine', 'Imidazo(5,1-F)(1,2,4)triazine, 4-(1-azetidinyl)-7-methyl-5-(1-methyl-5-(5-(trifluoromethyl)-2-pyridinyl)-1H-pyrazol-4-yl)-', '4-(azetidin-1-yl)-7-methyl-5-(1-methyl-5-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazol-4-yl)imidazo[5,1-f][1,2,4]triazine', 'UNII-5L84K4IEN9', 'CHEMBL3092562', 'SCHEMBL11971205', 'GTPL11626', 'TQR1229', 'BDBM107767', 'AKOS028114948', 'DB14885', 'compound 30 [PMID: 29293004]', '4-(azetidin-1-yl)-7-methyl-5-{1-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}imidazo[5', 'BP166579', 'MS-27169', 'HY-111371', 'CS-0039866', 'PF05180999', 'US8598155, 2', '1394033-54-5', 'PF-05180999', '1394033-54-5']	414.152827	1.659839999999999	missing	mcebio	pluskal_mce_1D1_E1_id
AQTPWCUIYUOEMG-INIZCTEOSA-N	AQTPWCUIYUOEMG	O=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1	O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1	GSK2194069	['GSK2194069', '1332331-08-4', 'GSK 2194069', 'GSK-2194069', '(S)-4-(4-(Benzofuran-5-yl)phenyl)-3-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-1H-1,2,4-triazol-5(4H)-one', '3H-1,2,4-Triazol-3-one, 4-[4-(5-benzofuranyl)phenyl]-5-[[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl]-2,4-dihydro-', '4-[4-(1-Benzofuran-5-Yl)phenyl]-5-{[(3s)-1-(Cyclopropylcarbonyl)pyrrolidin-3-Yl]methyl}-2,4-Dihydro-3h-1,2,4-Triazol-3-One', '4-[4-(5-Benzofuranyl)phenyl]-5-[[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one', '(S)-4-(4-(benzofuran-5-yl)phenyl)-5-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', '4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one', '4-[4-(1-benzofuran-5-yl)phenyl]-3-{[(3S)-1-cyclopropanecarbonylpyrrolidin-3-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one', 'GTPL8605', 'SCHEMBL2356163', 'CHEMBL3646801', 'AQTPWCUIYUOEMG-INIZCTEOSA-N', 'BDBM119133', 'NSC792955', 'AKOS025147345', 'CS-3324', 'NSC-792955', 'NCGC00387475-02', 'NCGC00387475-03', 'NCGC00387475-04', '4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one', 'HY-12325', 'MS-27586', 'GSK2194069 (2)', 'EN300-203336', 'US8802864, 1', 'GSK2194069, >=97% (HPLC)', 'Q27453339', '2W4', '4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-cyclopropanecarbonylpyrrolidin-3-yl]methyl}-2H-1,2,4-triazol-3-one', 'GSK 2194069;GSK-2194069', 'GSK2194069', 'GSK2194069', '1332331-08-4']	428.184841	3.6215300000000026	positive	mcebio	pluskal_mce_1D1_E1_id
AARVTLIQNGAELZ-UHFFFAOYSA-N	AARVTLIQNGAELZ	CCNS(=O)(=O)c1ccc(COc2cc3c(cc2)nc2ccc(=O)cc-2o3)cc1	CCNS(=O)(=O)c1ccc(COc2cc3c(cc2)nc2ccc(=O)cc-2o3)cc1	WRG-28	['WRG-28', '1913291-02-7', 'N-Ethyl-4-(((3-oxo-3H-phenoxazin-7-yl)oxy)methyl)benzenesulfonamide', 'N-ethyl-4-[(7-oxophenoxazin-3-yl)oxymethyl]benzenesulfonamide', 'N-ethyl-4-{[(3-oxo-3H-phenoxazin-7-yl)oxy]methyl}benzene-1-sulfonamide', 'SCHEMBL25735938', 'EX-A4053', 'AKOS040742828', 'AC-36492', 'MS-27076', 'HY-114169', 'CS-0078189', 'WRG-28', 'WRG-28', '1913291-02-7']	410.093643	2.6363200000000004	missing	mcebio	pluskal_mce_1D1_E1_id
UFPINDDCTUCUSA-DFIYOIEZSA-N	UFPINDDCTUCUSA	COC(=O)C1=C(C(=O)OC)C2(C(Cc3ccc(C)cc3)Nc3ccccc3)C=CC1O2	COC(=O)C1=C(C(=O)OC)[C@@]2([C@@H](Cc3ccc(C)cc3)Nc3ccccc3)C=C[C@@H]1O2	1534358-79-6	['1534358-79-6', 'COH000', '(1R,4S)-Dimethyl 1-((R)-1-(phenylamino)-2-(p-tolyl)ethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate', 'Dimethyl (1R,4S)-1-[(1R)-1-anilino-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate', 'MLS003572776', 'CHEMBL5190414', 'MFCD31807643', 'AKOS037648895', 'BS-15966', 'SMR002239244', 'HY-114304', 'CS-0082002', 'D80948', '(1R,4S)-Dimethyl1-((R)-1-(phenylamino)-2-(p-tolyl)ethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate', '1534358-79-6', 'COH000', '1534358-79-6']	419.173273	2.878190000000001	positive	mcebio	pluskal_mce_1D1_E1_id
ASHPRZYGCOMVHO-WYMLVPIESA-N	ASHPRZYGCOMVHO	COc1cc(-c2ccc(-c3ccccc3)cc2)c(C=CC(=O)NO)cc1	COc1cc(-c2ccc(-c3ccccc3)cc2)c(/C=C/C(=O)NO)cc1	HDAC8-IN-1	"['HDAC8-IN-1', '1417997-93-3', ""(E)-N-hydroxy-3-(5-methoxy-[1,1':4',1''-terphenyl]-2-yl)acrylamide"", 'VC-7933', 'CHEMBL4078458', 'HDAC8 inhibitor 22d', 'SCHEMBL16516543', 'ABM-7933', 'BCP26192', 'EX-A1820', 'BDBM50246866', 'AKOS037515702', 'AC-35509', 'BS-45846', 'F77210', 'MDK-7933; MDK 7933; MDK7933', '(E)-N-hydroxy-3-[4-methoxy-2-(4-phenylphenyl)phenyl]prop-2-enamide', 'A17091', 'HDAC8-IN-1', 'HDAC8-IN-1', '1417997-93-3']"	345.136493	3.270640000000001	positive	mcebio	pluskal_mce_1D1_E2_id
SYENTKHGMVKGAQ-UHFFFAOYSA-N	SYENTKHGMVKGAQ	O=C(NC1CC1)c1noc(-c2cccs2)c1	O=C(NC1CC1)c1noc(-c2cccs2)c1	832115-62-5	['832115-62-5', 'ISX-9', 'isx 9', 'N-Cyclopropyl-5-(thiophen-2-yl)isoxazole-3-carboxamide', 'Isoxazole 9', 'Isx9', 'Isoxazole 9 (ISX-9)', 'N-cyclopropyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide', 'N-cyclopropyl-5-(thiophen-2-yl)-1,2-oxazole-3-carboxamide', 'C11H10N2O2S', 'Isoxazole 9(ISX9)', 'ISX-9 (GMP)', 'N-Cyclopropyl-5-(2-thienyl)-3-isoxazolecarboxamide', 'Neuronal Differentiation Inducer III', 'SCHEMBL509365', 'CHEMBL1222381', 'CHEBI:95020', 'DTXSID50880071', 'EX-A937', 'SYENTKHGMVKGAQ-UHFFFAOYSA-N', 'HMS3886J19', 'BCP16038', 'HB3401', 'HY-12323G', 'MFCD04133937', 's7914', 'AKOS004090583', 'CCG-266818', 'CS-5072', 'NCGC00182348-01', 'AC-30932', 'AS-16612', 'BI162774', 'HY-12323', 'CS-0622784', 'FT-0699834', 'EN300-141479', 'F17380', 'BRD-K53903639-001-01-3', 'N-Cyclopropyl-5-(2-thienyl)-3-isoxa zolecarboxamide', 'N-cyclopropyl-5-thiophen-2-yl-3-isoxazolecarboxamide', 'Q27166781', 'N-cyclopropyl-5-(thiophen-2-yl)-isoxazole-3-carboxamide', 'Z220650400', 'Neuronal Differentiation Inducer III - CAS 832115-62-5', 'J3.551.730H', 'N-Cyclopropyl-5-(2-thienyl)isoxazole-3-carboxamide', '832115-62-5', 'ISX-9', '832115-62-5']	234.046299	1.86057	missing	mcebio	pluskal_mce_1D1_E2_id
QNQZWEGMKJBHEM-UHFFFAOYSA-N	QNQZWEGMKJBHEM	Cc1c(-c2ccnn2C)cc(C(=O)NCc2ncc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1	Cc1c(-c2ccnn2C)cc(C(=O)NCc2ncc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1	848141-11-7	['848141-11-7', 'Alvelestat', 'Alvelestat (AZD9668)', 'Alvelestat [INN]', 'Alvelestat; AZD 9668', 'avelestat-azd9668', 'AZD 9668', 'AZD-9668', 'AZD9668', 'AZD9668;AZD-9668;AZD 9668', 'Avelestat', 'Alvelestat (AZD9688)', 'MPH966', '6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-((5-(methylsulfonyl)pyridin-2-yl)methyl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide', 'CHEMBL3617964', 'MPH-966', 'N-((5-(methanesulfonyl)pyridin-2-yl)methyl)-6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide', '6Y5629322X', '6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonylpyridin-2-yl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide', '3-pyridinecarboxamide, 1,2-dihydro-6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-[[5-(methylsulfonyl)-2-pyridinyl]methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-', 'UNII-6Y5629322X', '3-PYRIDINECARBOXAMIDE, 1,2-DIHYDRO-6-METHYL-5-(1-METHYL-1H-PYRAZOL-5-YL)-N-((5-(METHYLSULFONYL)-2-PYRIDINYL)METHYL)-2-OXO-1-(3-(TRIFLUOROMETHYL)PHENYL)-', '6-Methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-((5-(methylsulfonyl)pyridin-2-yl)methyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide', '6-Methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-{[5-(methylsulfonyl)pyridin-2-yl]methyl}-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide', 'N-{[5-(methanesulfonyl)pyridin-2-yl]methyl}-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide', 'Alvelestat (AZD9668)?', 'ALVELESTAT [WHO-DD]', 'SCHEMBL560757', 'GTPL6476', 'DTXSID40233875', 'BCP07945', 'EX-A2004', 'BDBM50120430', 'AKOS030526923', 'CS-1684', 'DB11863', 'SB19590', 'NCGC00378593-01', 'NCGC00378593-04', 'NCGC00378593-05', 'NCGC00378593-07', 'NCGC00378593-08', 'AC-32671', 'AS-56012', 'HY-15651', 'KB-105160', 'FT-0722953', 'NS00072962', 'C76706', 'Q27074417', 'N-[(5-methanesulfonylpyridin-2-yl)methyl]-6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide', 'Alvelestat (AZD848141-11-7', 'DA-35310', '848141-11-7', 'Alvelestat', '848141-11-7']	545.13446	3.296730000000002	both	mcebio	pluskal_mce_1D1_E2_id
YOVNFNXUCOWYSG-UHFFFAOYSA-N	YOVNFNXUCOWYSG	CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21	CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21	GSK269962A	['GSK269962A', '850664-21-0', 'GSK 269962', 'GSK-269962A', '925213-63-4', 'GSK269962', 'N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(2-morpholin-4-ylethoxy)benzamide', 'GSK 269962A', 'GSK-269962', 'GSK269962B', 'Aminofurazanyl-azabenzimidazole 6n', 'F89KMM7TE2', 'CID 16095342', 'ROCK inhibitor GS269962A', 'N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)-4-[2-(morpholin-4-yl)ethoxy]benzamide', 'Benzamide, N-(3-((2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo(4,5-C)pyridin-6-yl)oxy)phenyl)-4-(2-(4-morpholinyl)ethoxy)-', 'N-(3-((2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo(4,5-C)pyridin-6-yl)oxy)phenyl)-4-(2-(4-morpholinyl)ethoxy)benzamide', 'N-(3-((2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl)oxy)phenyl)-4-(2-morpholinoethoxy)benzamide', 'N-[3-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy]phenyl]-4-[2-(4-morpholinyl)ethoxy]benzamide', 'Kinome_3843', 'UNII-F89KMM7TE2', 'MLS006010261', 'CHEMBL220241', 'GTPL8037', 'SCHEMBL1838346', 'BDBM14047', 'DTXSID40582496', 'EX-A674', 'YOVNFNXUCOWYSG-UHFFFAOYSA-N', 'BCP27824', 'MFCD09970310', 'NSC756162', 'AKOS024457925', 'BCP9000742', 'NSC-756162', 'NCGC00241982-01', 'NCGC00241982-02', 'NCGC00241982-03', 'NCGC00241982-09', 'AC-35298', 'AC-35503', 'AS-56202', 'BG164808', 'HY-15556', 'N-(3-{[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c] pyridin-6-yl]oxy}phenyl)-4-[2-(4-morpholinyl)ethoxy]benzamide', 'SMR004701334', 'GSK269962; GSK269962A', 'FT-0700376', 'AB01092223-01', 'A860055', 'Q27077891', 'N-(3-{[2-(4-amino-furazan-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)-4-{[2-(4-morpholinyl)ethyl]oxy}benzamide', 'N-[3-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy]phenyl]-4-[2-(4-morpholinyl)ethoxy]-benzamide', 'N-[3-[[2-(4-AMINOFURAZAN-3-YL)-1-ETHYL-1H-IMIDAZO[4,5-C]PYRIDIN-6-YL]OXY]PHENYL]-4-[[2-(4-MORPHOLINYL)ETHYL]OXY]BENZAMIDE', 'N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(2-morpholinoethoxy)benzamide', 'N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-6-yl]oxyphenyl]-4-(2-morpholin-4-ylethoxy)benzamide', 'N-{3-[2-(4-Amino-furazan-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yloxy]-phenyl}-4-(2-morpholin-4-yl-ethoxy)-benzamide', 'GSK 269962A;GSK-269962A;GSK269962;GSK 269962;GSK-269962', 'GSK269962A', 'GSK269962A', '850664-21-0']	570.233916	0.8274000000000012	both	mcebio	pluskal_mce_1D1_E2_id
UELYDGOOJPRWGF-MFOHZAOFSA-N	UELYDGOOJPRWGF	CC(O)C(C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F	C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F	roniciclib	['roniciclib', '1223498-69-8', 'BAY 1000394', 'BAY 10-00394', '(2R,3R)-3-((2-((4-(cyclopropanesulfonimidoyl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)oxy)butan-2-ol', 'CHEMBL4442620', 'BAY-1000394', 'BAY10-00394', '(2R,3R)-3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol', '1223498-26-7', 'SCHEMBL875845', 'GTPL7874', 'TQP1629', 'UELYDGOOJPRWGF-MFOHZAOFSA-N', 'YYB49869', 'BDBM50511926', 'NSC774911', 'AKOS040742572', 'NSC-774911', 'KB-145902', 'C92605', 'A858136', 'Q27088609', 'roniciclib', 'Roniciclib', '1223498-69-8']	430.128646	2.5688200000000005	both	mcebio	pluskal_mce_1D1_E2_id
OPXIRFWNLBDKQB-UHFFFAOYSA-N	OPXIRFWNLBDKQB	CCN(Cc1c(-c2c(OC)ccc(CC(=O)O)c2)ccc(C(F)(F)F)c1)C(=O)NCc1ccccc1	CCN(Cc1c(-c2c(OC)ccc(CC(=O)O)c2)ccc(C(F)(F)F)c1)C(=O)NCc1ccccc1	AM-211	"['AM-211', 'AM211', '1175526-27-8', 'AM211 free acid', 'SZB129M7SZ', 'CHEMBL2181753', '1175526-27-8 (free acid)', ""2-(2'-((3-benzyl-1-ethylureido)methyl)-6-methoxy-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)acetic acid"", ""[1,1'-Biphenyl]-3-acetic acid, 2'-[[ethyl[[(phenylmethyl)amino]carbonyl]amino]methyl]-6-methoxy-4'-(trifluoromethyl)-"", 'UNII-SZB129M7SZ', 'SCHEMBL138450', 'DTXSID80151807', 'AXB52627', 'BCP32870', 'BDBM50397640', 'AKOS040759212', 'AM211; AM 211', 'SB17010', '2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid', 'HY-13213', 'MS-29290', 'CS-0003178', 'Q27289480', ""(2'-((3-BENZYL-1-ETHYLUREIDO)METHYL)-6-METHOXY-4'-TRIFLUOROMETHYLBIPHENYL-3-YL)ACETIC ACID"", ""[2'-(3-benzyl-1-ethyl-ureidomethyl)-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl]-acetic acid"", 'DB-091266', 'AM-211', 'AM211', '1175526-27-8']"	500.192292	4.678530000000004	both	mcebio	pluskal_mce_1D1_E2_id
ZEEIKPHYGCYRRH-UHFFFAOYSA-N	ZEEIKPHYGCYRRH	COc1ccc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1	COc1ccc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1	HOE 32021	"['HOE 32021', '23623-06-5', '2-(4-methoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole', 'HOE-32021', 'CS-1307', 'CHEMBL316907', 'SCHEMBL14669391', 'SCHEMBL18007159', 'DTXSID30435169', 'HOE32021', 'YAA62306', 'AKOS030526747', 'HY-15562', 'MS-27864', 'PD101498', 'F84924', 'A924228', ""6-(4-Methylpiperazino)-2'-(4-methoxyphenyl)-2,6'-bi(1H-benzimidazole)"", 'HOE 32021', 'HOE 32021', '23623-06-5']"	438.216809	2.073699999999999	both	mcebio	pluskal_mce_1D1_E2_id
SKOLRLSBMUGVOY-GBJTYRQASA-N	SKOLRLSBMUGVOY	C1=C2CCCNC2C2CC1C1CCCCN1C2	C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2	Aloperine	"['Aloperine', '56293-29-9', '463944-91-4', ""(6r,6ar,13r,13as)-1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-2h-6,13-methanodipyrido[1,2-a:3',2'-e]azocine"", '6-epi-aloperine', ""(6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine"", 'Alop1 compound', 'MFCD00468086', ""rel-(6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-Dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine"", '(7-alpha,9-alpha)-9-De-2-piperidinyl-16,17-didehydro-ormosanine', 'BRN 0914258', ""1,3,4,6,6a,7,8,9,10,12,13,13a-Dodecahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine"", 'Aloperine, 96%', 'Aloperine (>90%)', 'CHEMBL3329704', 'SCHEMBL13589889', '(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene', 'HMS3656I19', 'MFCD03852726', 's2420', 'AKOS024264559', 'Ormosanine, 16,17-didehydro-9-de-2-piperidinyl-, (7-alpha,9-alpha)-', 'CCG-266811', 'NCGC00346708-02', 'NCGC00346708-03', 'HY-13516', 'LS-09785', 'CS-0007133', 'SW220037-1', 'EN300-7466698', 'J-519560', 'Z3243656477', '(1R,2S,9R,10R)-3,15-DIAZATETRACYCLO[7.7.1.0(2),?.0(1)?,(1)?]HEPTADEC-7-ENE', '(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0?,?.0??,??]heptadec-7-ene', '(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-7-ene', 'ALBB-028193', ""6,13-methano-2H-dipyrido[1,2-a:3',2'-e]azocine, 1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-, (6R,6aR,13R,13aS)-"", 'Aloperine', 'Aloperine', '56293-29-9']"	232.193949	2.1690000000000005	positive	mcebio	pluskal_mce_1D1_E2_id
LOXMLWHUIONWMI-UHFFFAOYSA-N	LOXMLWHUIONWMI	O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc(Cc2ccncc2)cc1	O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc(Cc2ccncc2)cc1	DCZ0415	['DCZ0415', '2242470-43-3', '2-(4-(Pyridin-4-ylmethyl)phenyl)-4,4a,5,5a,6,6a-hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione', '4-[4-(Pyridin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione', 'BCP33607', 'EX-A5346', 'AKOS040732941', 'DCZ-0415; DCZ 0415', 'MS-25585', 'HY-130603', 'CS-0109396', 'DCZ0415', 'DCZ0415', '2242470-43-3']	356.152478	2.7398700000000007	positive	mcebio	pluskal_mce_1D1_E2_id
DOBKQCZBPPCLEG-UHFFFAOYSA-N	DOBKQCZBPPCLEG	O=C(NCc1ccccc1)c1csc(Nc2ncncc2)n1	O=C(NCc1ccccc1)c1csc(Nc2ncncc2)n1	Thiazovivin	['Thiazovivin', '1226056-71-8', 'N-benzyl-2-(pyrimidin-4-ylamino)thiazole-4-carboxamide', 'Thiazovivin (GMP)', 'N-(PHENYLMETHYL)-2-(4-PYRIMIDINYLAMINO)-4-THIAZOLECARBOXAMIDE', 'N-Benzyl-2-(pyrimidin-4-ylamino)-thiazole-4-carboxamide', '4-THIAZOLECARBOXAMIDE, N-(PHENYLMETHYL)-2-(4-PYRIMIDINYLAMINO)-', 'N-Benzyl-[2-(pyrimidin-4-yl)amino]thiazole-4-carboxamide', 'SR-01000650935', 'C15H13N5OS', 'N-benzyl-2-(pyrimidin-4-ylamino)-1,3-thiazole-4-carboxamide', 'MLS006011152', 'SCHEMBL669856', 'CHEMBL3184878', 'DTXSID00673091', '7268XHE3P7', 'HMS3654N10', 'AMY36698', 'EX-A1693', 'HB3240', 'HY-13257G', 'MFCD16495823', 's1459', 'AKOS016010502', 'CCG-267592', 'CS-0468', 'NCGC00187983-01', 'NCGC00187983-10', 'AC-28391', 'AS-16722', 'HY-13257', 'SMR004702926', 'CS-0626100', 'FT-0675156', 'SW219580-1', 'A25616', 'EN300-1719578', 'J-004834', 'SR-01000650935-1', 'SR-01000650935-2', 'Z2044738962', 'N-Benzyl-[2-(pyrimidin-4-yl)amino]t hiazole-4-carboxamide', 'N-Benzyl-2-[(pyrimidin-4-yl)amino]-1,3-thiazole-4-carboxamide', 'Thiazovivin', 'Thiazovivin', '1226056-71-8']	311.084081	1.7360599999999995	both	mcebio	pluskal_mce_1D1_E2_id
JUOSGGQXEBBCJB-GORDUTHDSA-N	JUOSGGQXEBBCJB	CNCCC=Cc1cnccc1	CNCC/C=C/c1cnccc1	Metanicotine	['Metanicotine', 'Rivanicline', 'RJR-2403', '15585-43-0', 'Trans-metanicotine', '538-79-4', '(E)-Metanicotine', 'Rivanicline [INN]', '(E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine', '(3E)-N-methyl-4-(3-pyridinyl)-3-buten-1-amine', '(3E)-N-Methyl-4-(pyridin-3-yl)but-3-en-1-amine', 'CHEMBL132966', '6H35LF645A', '3-Buten-1-amine, N-methyl-4-(3-pyridinyl)-', '3-Buten-1-amine, N-methyl-4-(3-pyridinyl)-, (3E)-', 'Pyridine, 3-(4-(methylamino)-1-butenyl)-', 'N-methyl-4-(pyridin-3-yl)but-3-en-1-amine', 'N-methyl-4-(3-pyridinyl)-(3E)-3-buten-1-amine', 'Pyridine, 3-[4-(methylamino)-1-butenyl]-', 'Methyl-((E)-4-pyridin-3-yl-but-3-enyl)-amine', 'NSC 66331', 'VT98O71A2D', 'RJR-2403;(E)-Metanicotine', 'UNII-6H35LF645A', 'AI3-18211', 'NSC-66331', 'TC2403', 'TC 2403', 'But-3-en-1-amine, N-methyl-4-(pyridin-3-yl)-, (E)-', 'TC-2403-12', 'UNII-VT98O71A2D', '(E)-N-methyl-4-(3-pyridinyl)-3-butene-1-amine', 'SCHEMBL120434', 'SCHEMBL120435', 'WLN: T6NJ C1U3M1', 'GTPL3994', 'BDBM86833', 'JUOSGGQXEBBCJB-GORDUTHDSA-N', 'DTXSID101017740', 'BCP02621', 'NSC66331', 'BDBM50061561', 'HY-13225A', 'AKOS006273984', 'CS-0532', 'DB05855', 'CAS_5310967', 'NSC_5310967', 'NCGC00024969-02', 'NS00068614', '(E)-N-methyl-4-(3-pyridyl)but-3-en-1-amine', '(E)-N-methyl-4-(pyridin-3-yl)but-3-en-1-amine', 'A927389', 'Q7336984', '3-Buten-1-amine,N-methyl-4-(3-pyridinyl)-,(3E)-,(2E)-2-butenedioate(1:1)', 'Rivanicline hemioxalate', 'RJR-2403 hemioxalate', 'RJR-2403 (hemioxalate); (E)-Metanicotine (hemioxalate)', 'Metanicotine', 'Rivanicline hemioxalate', '15585-43-0']	162.115698	1.64959	positive	mcebio	pluskal_mce_1D1_E3_id
IQOKQFQFGHZHJT-UHFFFAOYSA-N	IQOKQFQFGHZHJT	Cc1cc2c(cc1)nc(-n1[nH]c(C)c(Cc3ccccc3)c1=O)[nH]2	Cc1cc2c(cc1)nc(-n1[nH]c(C)c(Cc3ccccc3)c1=O)[nH]2	HUHS015	['HUHS015', '1453097-13-6', 'HUHS-015', '4-benzyl-3-methyl-1-(5-methyl-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-5-ol.', '4-benzyl-3-methyl-1-(6-methyl-1H-1,3-benzodiazol-2-yl)-1H-pyrazol-5-ol', '4-benzyl-3-methyl-1-(6-methyl-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-5-ol', 'HUHS 015', 'HUHS015?', 'CHEMBL3115002', 'CHEMBL3145419', 'SCHEMBL15246700', 'HUHS-015;HUHS 015', 'LFEFEOLVKXXVGD-UHFFFAOYSA-N', 'AMY39875', 'BCP17521', 'EX-A1166', 'BDBM50447949', 'ZB1576', 'AKOS030526552', 'CS-5656', 'SB17002', 'AC-35343', 'MS-24702', 'HY-100199', '4-benzyl-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one', '3-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-4-(phenylmethyl)-1H-pyrazol-5-ol', 'HUHS015', 'HUHS015', '1453097-13-6']	318.148061	3.3121600000000013	positive	mcebio	pluskal_mce_1D1_E3_id
DQBAHTQWQZRMFH-CRPAWOMZSA-N	DQBAHTQWQZRMFH	CCC1C(O)C2C3CCC(C(C)CCCO)C3(C)CCC2C2(C)CCC(O)CC12	CC[C@@H]1[C@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12	1632118-69-4	['1632118-69-4', 'BAR501', 'BAR 501', 'BAR-501', '(3R,5S,6S,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-((R)-5-hydroxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol', 'CHEMBL3342082', 'SCHEMBL19064981', 'BCP24972', 'EX-A1733', 'BAR-501; BAR 501', 'BDBM50028028', 'AKOS032947033', 'CS-6277', 'AS-55935', 'BB178048', 'HY-101274', 'A901397', '6beta-ethyl-3alpha,7beta-dihydroxy-5beta-cholan-24-ol', '(3R,5S,6S,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol', '6beta-Ethyl-5beta-cholane-3alpha,7beta,24-triol', '1632118-69-4', 'BAR501', '1632118-69-4']	406.344695	5.021700000000006	missing	mcebio	pluskal_mce_1D1_E3_id
BMKPVDQDJQWBPD-UHFFFAOYSA-N	BMKPVDQDJQWBPD	O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2c1cccn2	O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2c1cccn2	NSC 663284	['NSC 663284', '383907-43-5', 'NSC-663284', 'DA-3003-1', '6-Chloro-7-(2-morpholin-4-yl-ethylamino)quinoline-5,8-dione', 'NSC663284', 'SPS8I1', '6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione', '6-Chloro-7-((2-morpholinoethyl)amino)quinoline-5,8-dione', 'CY8W2F69MW', '6-Chloro-7-[[2-(4-morpholinyl)ethyl]amino]-5,8-quinolinedione', 'CDC25 Phosphatase Inhibitor II, NSC 663284', '6-chloro-7-(2-morpholin-4-ylethylamino)quinoline-5,8-dione', 'UNII-CY8W2F69MW', 'MLS006010693', 'SCHEMBL2556224', 'CHEBI:92053', 'DTXSID50327512', 'BDBM420306', 'HMS3268K22', 'HMS3412L16', 'HMS3676L16', 'BCP16027', 'EX-A8020', 'MFCD08276924', 'AKOS024456823', 'CS-7519', 'NCGC00092289-01', 'NCGC00092289-02', 'MS-24764', 'NCI60_021732', 'SMR002530674', 'DA 3003-1', 'HY-100034', 'DA 3003-01', 'DA-3003-01', 'NSC 663284, >=98% (HPLC), solid', '5,6-chloro-7-[[2-(4-morpholinyl)ethyl]amino]-', 'BRD-K03109492-001-01-4', 'Q27163848', '7-N-(Aminoethyl-4-morpholino)-6-chloro-5,8-quinolinedione', '6-chloro-7-[2-(4-morpholinyl)ethylamino]quinoline-5,8-dione', '5,8-QUINOLINEDIONE, 6-CHLORO-7-((2-(4-MORPHOLINYL)ETHYL)AMINO)-', '6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}-5,8-dihydroquinoline-5,8-dione', 'DS-017054', 'A13524', 'NSC 663284', 'NSC 663284', '383907-43-5']	321.088019	0.7233799999999997	missing	mcebio	pluskal_mce_1D1_E3_id
UGDKPWVVBKHRDK-KPWCQOOUSA-N	UGDKPWVVBKHRDK	Nc1ncc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)c(C(F)F)c1	Nc1ncc(-c2nc(N3[C@@H]4CC[C@H]3COC4)nc(N3[C@@H]4CC[C@H]3COC4)n2)c(C(F)F)c1	PQR620	['PQR620', '1927857-56-4', '5-[4,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine', 'PQR 620', 'BCP25403', 'NSC794442', 'AKOS032945103', 'CS-5948', 'NSC-794442', 'BP167875', 'BS-16395', 'HY-100026', 'N16959', '5-(4,6-Di((1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)-4-(difluoromethyl)pyridin-2-amine', 'PQR620', 'PQR620', '1927857-56-4']	445.203779	0.6120399999999999	positive	mcebio	pluskal_mce_1D1_E3_id
KTXBOOWDLPUROC-UHFFFAOYSA-N	KTXBOOWDLPUROC	CC(CNC(=O)c1cnccc1)NC(=O)c1cnccc1	CC(CNC(=O)c1cnccc1)NC(=O)c1cnccc1	Nicaraven	"['Nicaraven', '79455-30-4', ""N,N'-(Propane-1,2-diyl)dinicotinamide"", 'Antevas', 'Nicaraven [INN]', '1,2-Bis(nicotinamido)propane', ""N,N'-Propylenenicotinamide"", 'N-[2-(pyridine-3-carbonylamino)propyl]pyridine-3-carboxamide', 'Nicaraven, (+)-', 'AVS', 'UD8PEV6JBD', '457KF8A3QQ', ""3-Pyridinecarboxamide, N,N'-(1-methyl-1,2-ethanediyl)bis-"", 'DTXSID6046189', 'NCGC00160494-01', 'Nicaravenum', ""3-Pyridinecarboxamide, N,N'-(1-methyl-1,2-ethanediyl)bis-, (+)-"", 'Nicaravenum [INN-Latin]', 'N,N inverted exclamation marka-(1-Methyl-1,2-ethanediyl)bis[3-pyridinecarboxamide]', '409303-59-9', 'CCRIS 7280', 'UNII-UD8PEV6JBD', ""(+-)-N,N'-Propylenedinicotinamide"", ""(+-)-N,N'-Propylenebis(nicotinamide)"", ""N,N'-(1-Methyl-1,2-ethanediyl)bis-3-pyridinecarboxamide"", 'NICARAVEN [JAN]', 'NICARAVEN [MI]', 'NICARAVEN [MART.]', 'NICARAVEN, (-)-', 'UNII-457KF8A3QQ', 'MLS006010102', 'SCHEMBL677580', 'K13EV3J70Q', 'CHEMBL1705525', 'DTXCID4026189', 'KTXBOOWDLPUROC-UHFFFAOYSA-N', 'HMS3652P04', 'HMS3885L15', 'BCP03758', 'Tox21_111854', 'MFCD00411904', 's4265', 'AKOS001681527', 'AKOS016844293', 'BCP9000987', 'CCG-267306', 'CS-6342', 'DB06397', 'AC-19733', 'AC-32631', 'AS-15176', 'SMR004701241', 'BCP0726000143', 'CAS-79455-30-4', 'HY-100592', 'FT-0645369', 'SW219515-1', ""(+/-)-N,N'-PROPYLENEBIS(NICOTINAMIDE)"", 'N-{1-[(pyridin-3-yl)formamido]propan-2-yl}pyridine-3-carboxamide', ""3-PYRIDINECARBOXAMIDE, N,N'-(1-METHYL-1,2-ETHANEDIYL)BIS-, (-)-"", '160888-15-3', 'STK496402', 'N,N-(Propane-1,2-diyl)dinicotinamide', ""N,N'-propane-1,2-diyldipyridine-3-carboxamide"", 'Nicaraven', 'Nicaraven', '79455-30-4']"	284.127326	0.9154799999999996	both	mcebio	pluskal_mce_1D1_E3_id
GYEDIFVVTRKXHP-UHFFFAOYSA-N	GYEDIFVVTRKXHP	CC(CCCN)Nc1c2ccc(Cl)cc2ncc1	CC(CCCN)Nc1c2ccc(Cl)cc2ncc1	Didesethyl Chloroquine	['Didesethyl Chloroquine', '4298-14-0', 'Bisdesethylchloroquine', 'Bisdesethyl chloroquine', 'Bisdeethylchloroquine', 'N,N-Dideethylchloroquine', 'Didesethylchloroquine', '4-N-(7-chloroquinolin-4-yl)pentane-1,4-diamine', 'N4-(7-chloroquinolin-4-yl)pentane-1,4-diamine', 'N,N-Dideethylchloroquine-d4', 'M48JF33RF8', '1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-', 'CQMM', 'Bi-(deethyl)chloroquine', 'N4-(7-Chloro-4-quinolinyl)-1,4-pentanediamine', 'Bidesethyl Chloroquine', 'starbld0009536', 'CHEMBL1656', 'UNII-M48JF33RF8', 'SCHEMBL6659403', 'DTXSID70962823', 'AKOS017547688', 'MS-23722', 'SN-13617', 'HY-100662', 'CS-0019902', 'FT-0666690', 'FT-0666691', 'NS00116028', 'A934109', 'n4-(7-chloroquinolin-4-yl) pentane-1,4-diamine', 'N~4~-(7-Chloroquinolin-4-yl)pentane-1,4-diamine', 'Didesethyl Chloroquine', 'Didesethyl chloroquine', '4298-14-0']	263.118925	2.6184700000000003	positive	mcebio	pluskal_mce_1D1_E3_id
OGNYUTNQZVRGMN-UHFFFAOYSA-N	OGNYUTNQZVRGMN	COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1	COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1	331771-20-1	['331771-20-1', 'ZM-447439', 'ZM 447439', 'ZM447439', 'N-[4-[[6-METHOXY-7-[3-(4-MORPHOLINYL)PROPOXY]-4-QUINAZOLINYL]AMINO]PHENYL]BENZAMIDE', 'N-(4-((6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl)amino)phenyl)benzamide', 'TCMDC-125873', 'C29H31N5O4', 'CHEMBL202721', 'RSN3P9776R', 'Benzamide, N-(4-((6-methoxy-7-(3-(4-morpholinyl)propoxy)-4-quinazolinyl)amino)phenyl)-', 'N-[4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)phenyl]benzamide', 'ZM447439 (ZM-447439)', 'N-(4-{[6-Methoxy-7-(3-Morpholin-4-Ylpropoxy)quinazolin-4-Yl]amino}phenyl)benzamide', 'N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide', 'N-[4-[[6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl]amino]phenyl]benzamide', 'UNII-RSN3P9776R', 'N-(4-((6-methoxy-7-(3-(4-morpholinyl)propoxy)-4-quinazolinyl)amino)phenyl)benzamide', 'OGNYUTNQZVRGMN-UHFFFAOYSA-N', 'Kinome_3319', 'NCGC00159574-01', 'MLS006010133', 'SCHEMBL597105', 'GTPL8353', 'BDBM14210', 'CHEBI:91376', 'DTXSID00186833', 'BCPP000002', 'HMS3269E21', 'HMS3295A17', 'HMS3413O12', 'HMS3654I21', 'HMS3677O12', 'BCP02615', 'EX-A2276', 'HB1444', 's1103', 'ZM 447439 [WHO-DD]', 'AKOS015919490', 'AC-8444', 'CCG-269800', 'CS-0009', 'SB19303', 'NCGC00159574-02', 'NCGC00159574-09', 'AS-16711', 'HY-10128', 'SMR004701259', 'FT-0660514', 'SW220282-1', 'A23228', 'C74700', 'J-019068', 'J-523340', 'Q8063129', 'BRD-K72703948-001-01-0', 'BRD-K72703948-001-02-8', '4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)-quinazoline', 'N-(4-(6-Methoxy-7(3-morpholinepropoxy)quinazolin-4-ylamino)phenyl)benzamide', 'N-(4-(6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-ylamino)phenyl)benzamide', 'N-[4-[[6-Methoxy-7-[3-(4-morpholiny l)propoxy]-4-quinazolinyl]amino]phenyl]benzamide', 'N-{4-[6-Methoxy-7-(3-morpholin-4-yl-propoxy)-quinazolin-4-ylamino]-phenyl}-benzamide', 'Benzamide, N-?[4-?[[6-?methoxy-?7-?[3-?(4-?morpholinyl)?propoxy]?-?4-?quinazolinyl]?amino]?phenyl]?-', 'EC-000.2367', '331771-20-1', 'ZM-447439', '331771-20-1']	513.237604	2.185620000000002	both	mcebio	pluskal_mce_1D1_E3_id
OPIFSICVWOWJMJ-AEOCFKNESA-N	OPIFSICVWOWJMJ	OCC1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O	X-Gal	['X-Gal', '7240-90-6', 'BCIG', '5-Bromo-4-chloro-3-(beta-D-galactopyranosyloxy)indole', 'C14H15BrClNO6', '5-Bromo-4-chloro-3-indolyl beta-galactoside', '5-Bromo-4-chloro-3-indolyl-beta-D-galactoside', '5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside', 'MFCD00005666', 'CHEBI:75055', 'V595OG374W', '5-Bromo-4-chloroindol-3-yl-beta-D-galactopyranoside', '(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', '.beta.-D-Galactopyranoside, 5-bromo-4-chloro-1H-indol-3-yl', '5-Bromo-4-chloro-3-indolyl beta-D-galactoside', '5-bromo-4-chloro-3-indolyl b-d-galactopyranoside', '5-Bromo-4-chloro-3-indolyl-beta-D-galactopyranoside', 'EINECS 230-640-8', 'UNII-V595OG374W', 'XGal', 'BCIGBCIG', 'Maybridge4_000550', 'X-GAL [MI]', 'SCHEMBL98837', 'CHEMBL1242856', 'HMS1522I22', 'AMY41378', 'CCG-41656', 'HB4128', 's6820', 'AKOS015919187', 'IDI1_031132', '(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', 'AC-24654', 'AS-11176', 'HY-15934', 'B-7150', 'M02699', '5-Bromo-4-chloro-1H-indol-3-yl hexopyranoside #', '5-Bromo-4-chloro-3-indolyl-.beta.-D-galactoside', 'A837518', 'Q238475', '5-Bromo-4-chloro-3-indolyl-ss-D-Galactopyranoside', '5-Bromo-4-chloro-3-indoxyl-beta-D-galactopyranoside', '5-bromo-4-chloroindol-3-yl beta-D-galactopyranoside', '5-bromo-4-chloroindol-3-yl-|A-D-galactopyranoside', 'SR-01000631716-1', '5-Bromo-4-chloro-1H-indol-3-yl -D-galactopyranoside', '5-Bromo-4-chloro-3-indolyl beta -D-galactopyranoside', '5-Bromo-4-chloro-3-indolyl-beta-D-galactoside;X-GAL', 'BRD-K37294861-001-01-7', '5-Bromo-4-chloro-1H-indoll-3-yl-?-D-galactopyranoside', '5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, 98%', '5-BROMO-4-CHLORO-3-INDOYL-.BETA.-GALACTOPYRANOSIDE', 'beta-D-Galactopyranoside, 5-bromo-4-chloro-1H-indol-3-yl', '5-BROMO-4-CHLORO-3-C-INDOLYL-.BETA.-D-GALACTOPYRANOSE', '5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, >=98%', '5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, tablet', '5-BROMO-4-CHLOROINDOL-3-YL .BETA.-D-GALACTOPYRANOSIDE', '5-BROMO-4-CHLOROINDOL-3-YL, .BETA.-D-GALACTOPYRANOSIDE', 'X-Gal, 5-Bromo-4-chloro-3-indolyl-beta-D-galactopyranoside', 'X-Gal;5-Bromo-4-chloro-1H-indol-3-yl -D-galactoside-(1,5)', '5-BROMO-4-CHLORO-1H-INDOL-3-YL .BETA.-D-GALACTOPYRANOSIDE', 'GALACTOPYRANOSIDE, 5-BROMO-4-CHLOROINDOL-3-YL, .BETA.-D-', 'INDOLE, 5-BROMO-4-CHLORO-3-(.BETA.-D-GALACTOPYRANOSYLOXY)-', '5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, >=98%, powder', '5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, Vetec(TM) reagent grade, >=98%', '(2S,3R,4S,5R,6R)-2-((5-Bromo-4-chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Indoxyl-Gal', '5-bromo-4-chloro-3-indolyl -d-galactoside', '5-Bromo-4-chloro-3-indolyl ss-D-Galactopyranoside', 'X-Gal', 'X-GAL', '7240-90-6']	406.977127	-0.1283300000000002	missing	mcebio	pluskal_mce_1D1_E3_id
WEXCGGWTIDNVNT-UHFFFAOYSA-N	WEXCGGWTIDNVNT	COc1c(OC)cc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2c1	COc1c(OC)cc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2c1	UNC0379	['UNC0379', '1620401-82-2', '6,7-Dimethoxy-2-(pyrrolidin-1-yl)-N-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine', 'UNC-0379', 'CHEMBL3318285', 'UNC 0379', 'CS-3345', 'HY-12335', '4-Quinazolinamine, 6,7-dimethoxy-2-(1-pyrrolidinyl)-N-[5-(1-pyrrolidinyl)pentyl]-', '6,7-DIMETHOXY-2-(PYRROLIDIN-1-YL)-N-[5-(PYRROLIDIN-1-YL)PENTYL]QUINAZOLIN-4-AMINE', '6,7-Dimethoxy-2-pyrrolidin-1-yl-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine', 'SCHEMBL22568439', 'EX-A461', 'BCP10429', 'BDBM50051117', 'MFCD28167817', 's7570', 'AKOS025404942', 'CCG-268809', 'SB19349', 'NCGC00384189-06', 'NCGC00384189-10', 'AC-35314', 'AS-16447', 'FT-0699830', 'UNC0379 trifluoroacetate salt, >=98% (HPLC)', 'S7570,1620401-82-2', 'UNC 0379;UNC-0379', 'DA-43617', 'A14320', 'UNC0379', 'UNC0379', '1620401-82-2']	413.279075	1.8107400000000005	positive	mcebio	pluskal_mce_1D1_E3_id
HABROHXUHNHQMY-UHFFFAOYSA-N	HABROHXUHNHQMY	O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1	O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1	Nelonemdaz	['Nelonemdaz', '640290-67-1', 'Neu2000', '2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethyl-benzylamino)benzoic acid', 'NEU-2000', 'Nelonemdaz [INN]', 'TP6PKI8CQP', 'NEU-2000-kl', '2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic Acid', '2-Hydroxy-5-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]amino]benzoic acid', '2-Hydroxy-5-((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methylamino)benzoic acid', 'Benzoic acid, 2-hydroxy-5-(((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methyl)amino)-', 'UNII-TP6PKI8CQP', 'SCHEMBL580229', 'AKOS040742280', 'SB17041', 'MS-26284', 'HY-106408', 'CS-0025740', '2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino)benzoic acid', '2-Hydroxy-5-(2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzylamino)benzoic acid', '2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino) benzoic acid', '2-hydroxy-5-[2,3,5,6-tetrafluoro-4-trifluoromethyl-benzylamino]-benzoic acid', 'Salfaprodil (free base)', 'Nelonemdaz', 'Salfaprodil (free base)', '640290-67-1']	383.039241	3.270550000000001	missing	mcebio	pluskal_mce_1D1_E4_id
ANUAIBBBDSEVKN-UHFFFAOYSA-N	ANUAIBBBDSEVKN	Nc1c(N)cc(N)c(N)c1	Nc1c(N)cc(N)c(N)c1	1,2,4,5-Benzenetetramine	['1,2,4,5-Benzenetetramine', '3204-61-3', 'benzene-1,2,4,5-tetramine', 'benzene-1,2,4,5-tetraamine', '1,2,4,5-tetraaminobenzene', 'CHEMBL374926', 'NSC667249', '1,2,4,5-TETRAAMINO BENZENE', '1,2,4,5-tetraminobenzene', 'SCHEMBL107641', 'DTXSID80275759', 'BDBM50595928', 'AKOS006223212', '1,2,4,5-Benzenetetramine hydrochloride', 'A7336', '1,2,4,5-benzenetetraamine', '4506-66-5', 'Y15', '1,2,4,5-Benzenetetramine tetrahydrochloride', 'Benzene-1,2,4,5-tetraamine tetrahydrochloride', 'FAK Inhibitor 14', 'Benzene-1,2,4,5-tetramine 4HCl', '1,2,4,5-Tetraaminobenzene tetrahydrochloride', '1,2,4,5-Benzenetetramine, tetrahydrochloride', 'MFCD00012970', 'Benzene-1,2,4,5-tetrayltetraamine tetrahydrochloride', '1,2,4,5-Benzenetetraamine tetrahydrochloride', 'EINECS 224-822-6', 'TABH', 'FAK inhibitor Y15', 'Y15 tetrahydrochloride', 'YSWG014', 'DTXSID00196371', '1,2,4,5-benzenetetramine 4HCl', 'ACT09237', 'ALBB-031680', 'BCP27854', 's5321', 'AKOS015951159', 'CCG-267284', 'CS-3465', 'DS-4170', 'NSC 118095', 'NSC 677249', '1,2,4,5-Benzenetetramine tetrahydrochlor', 'HY-12444', 'SY060844', '2,3,5,6-tetraaminobenzene-terahydrochloride', 'FT-0635331', '1,2,4,5-Benzenetetramine tetra hydrochloride', 'Benzene-1,2,4,5-tetraaminetetrahydrochloride', 'benzene-1,2,4,5-tetramine;tetrahydrochloride', '1,2,4,5-tetraaminobenzene tetra hydrochloride', '1,2,4,5-BenzenetetraaMine tetrahydrochloride;Y15', 'A872429', 'Focal Adhesion Kinase Inhibitor I - CAS 4506-66-5', 'Y 15; Y15;Y-15;FAK inhibitor Y15; FAK Inhibitor 14', '1,2,4,5-Benzenetetramine tetrahydrochloride, technical grade', '1,2,4,5-Benzenetetramine', 'Y15', '4506-66-5']	138.090546	-1.5070400000000002	missing	mcebio	pluskal_mce_1D1_E4_id
UJIBXDMNCMEJAY-UHFFFAOYSA-N	UJIBXDMNCMEJAY	COC(=O)N(CC(=O)O)Cc1cc(OCc2c(C)oc(-c3ccc(Cl)cc3)n2)ccc1	COC(=O)N(CC(=O)O)Cc1cc(OCc2c(C)oc(-c3ccc(Cl)cc3)n2)ccc1	BMS-687453	['BMS-687453', '1000998-59-3', 'Glycine, N-[[3-[[2-(4-chlorophenyl)-5-methyl-4-oxazolyl]methoxy]phenyl]methyl]-N-(methoxycarbonyl)-', 'BMS 687453', '39TL5L7XDX', 'N-(3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)-N-(methoxycarbonyl)glycine', '2-{[(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)methyl](methoxycarbonyl)amino}acetic acid', 'Glycine, N-((3-((2-(4-chlorophenyl)-5-methyl-4-oxazolyl)methoxy)phenyl)methyl)-N-(methoxycarbonyl)-', 'UNII-39TL5L7XDX', '2-([(3-([2-(4-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHOXY)PHENYL)METHYL](METHOXYCARBONYL)amino)ACETIC ACID', 'BMS687453', '2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid', 'SCHEMBL2742714', 'CHEMBL1089501', 'BDBM28800', 'EX-A592', 'BCP14808', 'MFCD18251482', 'AKOS030526188', 'CS-5523', '7HA', 'AC-33201', 'AS-77790', 'HY-10678', 'FT-0749275', 'S0170', 'J-690001', 'Q27256930', 'N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine', 'DA-48472', 'BMS-687453', 'BMS-687453', '1000998-59-3']	444.108814	3.5288600000000026	both	mcebio	pluskal_mce_1D1_E4_id
WYJCYXOCHXWTHG-UHFFFAOYSA-N	WYJCYXOCHXWTHG	Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1	Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1	Palosuran	"['Palosuran', '540769-28-6', 'ACT-058362', '1-(2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea', 'Palosuran [INN]', 'ULD9ZKE457', 'ACT058362 (Palosuran)', 'CHEMBL567303', '1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea', 'UNII-ULD9ZKE457', 'ACT 058362', 'ACT 058362; Palosuran', 'GTPL3516', 'SCHEMBL1363480', 'DTXSID00202406', 'WYJCYXOCHXWTHG-UHFFFAOYSA-N', 'BCP15786', 'BDBM50302272', 'MFCD07772352', '1-(2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl-3-(2-methylquinolin-4-yl)urea', 'AKOS026750332', 'CS-1722', 'NCGC00408890-01', 'AC-35242', 'HY-10655', 'MS-27325', 'A917972', 'Q27088242', '1-[2-(4-Benzyl-4-hydroxy-piperidin-1-yl)-ethyl]-3-(2-methyl-quinolin-4-yl)-urea', '1-[2-[4-hydroxy-4-(phenylmethyl)piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea', ""Urea, N-(2-(4-hydroxy-4-(phenylmethyl)-1-piperidinyl)ethyl)-N'-(2-methyl-4-quinolinyl)-"", '1-[2-(4-Hydroxy-4-benzylpiperidino)ethyl]-3-(2-methylquinoline-4-yl)urea', ""N-[2-[4-hydroxy-4-(phenylmethyl)-1-piperidinyl]ethyl]-N'-(2-methyl-4-quinolinyl)-Urea"", 'Palosuran', 'Palosuran', '540769-28-6']"	418.236876	2.8158700000000003	both	mcebio	pluskal_mce_1D1_E4_id
YUTIXVXZQIQWGY-UHFFFAOYSA-N	YUTIXVXZQIQWGY	CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1	CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1	AMG-517	['AMG-517', '659730-32-2', 'AMG 517', 'AMG517', 'Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-', 'N-(4-((6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)oxy)benzo[d]thiazol-2-yl)acetamide', 'CHEMBL229430', '172V4FBZ75', 'N-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide', 'N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide', 'BD-0082', 'UNII-172V4FBZ75', 'GTPL4129', 'JMC503515 Compound 23', 'SCHEMBL1042780', 'BDBM20557', 'DTXSID90216178', 'HMS3653C07', 'HMS3886D11', 'BCP07380', 'EX-A2915', 's7115', 'AKOS015994535', 'CCG-269008', 'CS-0980', 'SB19597', 'NCGC00386259-04', 'AC-30947', 'HY-10634', 'US8796328, A', 'US8802711, H', 'SW219382-1', 'Q27074438', 'N-[4-[[6-[4-(TRIFLUOROMETHYL)PHENYL]-4-PYRIMIDINYL]OXY]-2-BENZOTHIAZOLYL]ACETAMIDE', 'N-{4-[6-(4-trifluoromethyl-phenyl)-pyrimidin-4-yloxy]-benzothiazol-2-yl}-acetamide', 'AMG-517', 'AMG 517', '659730-32-2']	430.071131	3.354220000000001	both	mcebio	pluskal_mce_1D1_E4_id
SGIWFELWJPNFDH-UHFFFAOYSA-N	SGIWFELWJPNFDH	O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	293754-55-9	['293754-55-9', 'T0901317', 'T 0901317', 'TO-901317', 'T-0901317', 'N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide', 'N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE', 'N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide', 'Benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-', 'TO901317', 'CHEMBL62136', 'T-1317', 'A07663A39I', 'N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide', 'N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-propan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide', '[3H]T0901317', 'SR-05000000453', 'C17H12F9NO3S', 'UNII-A07663A39I', '1pqc', 'SGIWFELWJPNFDH-UHFFFAOYSA-N', 'BENZENESULFONAMIDE, N-(2,2,2-TRIFLUOROETHYL)-N-(4-(2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL)PHENYL)-', 'N-(2,2,2-TRIFLUOROETHYL)-N-(4-(2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL)PHENYL)BENZENESULFONAMIDE', '2o9i', '4nb6', 'TO 901317', 'T 1317', 'MLS002554297', 'SCHEMBL457231', 'GTPL2755', 'DTXSID6040618', 'BDBM19993', 'HMS3268P10', 'HMS3413I08', 'HMS3649G14', 'HMS3652B22', 'HMS3677I08', 'HMS3886B11', 'ML125', 'BCP03658', 'EX-A1278', 'MFCD03412028', 's7076', 'AKOS017345034', 'CCG-269558', 'CS-5951', 'DB07080', 'SB19595', 'NCGC00159555-01', 'NCGC00159555-02', 'NCGC00159555-03', 'NCGC00159555-06', 'AC-32646', 'Benzenesulfonamide,N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-', 'HY-10626', 'SMR001456586', 'BCP0726000164', 'NS00068651', 'SW203816-2', 'J1.503.100J', 'C74506', 'A876482', 'J-017492', 'SR-05000000453-1', 'SR-05000000453-2', 'SR-05000000453-5', 'T-901317', 'BRD-K23383398-001-01-6', 'Q27088909', 'T0901317, >=98%', 'Benzenesulfonamide,?N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-', 'N-(2,2,2-Trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1(trifluoromethyl)ethyl]phenyl]-benzenesulfonamide', 'N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2, 2-trifluoroethyl)benzenesulfonamide', '293754-55-9', 'T0901317', '293754-55-9']	481.039418	4.213070000000002	negative	mcebio	pluskal_mce_1D1_E4_id
MNYJJHBAEYKXEG-UHFFFAOYSA-N	MNYJJHBAEYKXEG	C(#Cc1c(OCCN2CCCC2)nc2cccnc2n1)c1ccccc1	C(#Cc1c(OCCN2CCCC2)nc2cccnc2n1)c1ccccc1	GK921	['GK921', '1025015-40-0', '3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)pyrido[2,3-b]pyrazine', '1-(2-{[3-(2-phenylethynyl)pyrido[2,3-b]pyrazin-2-yl]oxy}ethyl)pyrrolidine', 'CHEMBL1822336', 'SCHEMBL15051682', 'MNYJJHBAEYKXEG-UHFFFAOYSA-N', 'BCP20748', 'EX-A1408', 'GK-921', 's6417', 'AKOS030526206', 'CS-3347', 'NCGC00485895-01', 'AC-36844', 'HY-12337', 'MS-25287', 'C14019', 'EN300-25332463', 'Z3247511842', '3-phenylethynyl-2-(2-(pyrrolidin-1-yl)ethoxy)pyrido[2,3-b]pyrazine', '3-(phenylethynyl)-2-(2-(pyrrolidin-1-yl)ethoxy)pyrido[2,3-b]pyrazine', 'GK 921;GK-921', 'GK921', 'GK921', '1025015-40-0']	344.163711	1.89895	positive	mcebio	pluskal_mce_1D1_E4_id
KYWWJENKIMRJBI-UHFFFAOYSA-N	KYWWJENKIMRJBI	Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1	Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1	875787-07-8	['875787-07-8', 'LXR-623', 'LXR623', '2-(2-Chloro-4-fluorobenzyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole', 'WAY-252623', 'LX-623', 'LX623', 'WAY252623', 'WAY 252623', 'LXR 623', '4W82FEU838', 'MFCD16495812', '2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole', '2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole', '2H-Indazole, 2-((2-chloro-4-fluorophenyl)methyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)-', '2H-Indazole, 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)-', 'C21H12ClF5N2', 'UNII-4W82FEU838', 'CHEMBL456237', 'JMC517161 Compound 12', 'SCHEMBL1407261', 'BDBM26066', 'DTXSID901026016', 'HMS3748G05', 'BCP03659', 'EX-A1002', 's8390', 'AKOS026750209', 'CCG-268917', 'CS-1721', 'NCGC00378927-02', 'AC-32643', 'AC-32644', 'AS-74262', 'HY-10629', 'LXR-623; WAY-252623', 'SY253364', 'LXR-623 (WAY-252623)', 'FT-0756015', 'L0344', 'Q27260593', 'LXR-623;LXR 623;WAY-252623;WAY252623;WAY 252623', '2-(2-Chloro-4-fluoro-benzyl)-3-(4-fluoro-phenyl)-7-trifluoromethyl-2H-indazole', '2h-indazole,2-((2-chloro-4-fluorophenyl)methyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)-', 'DA-33427', '875787-07-8', 'LXR-623', '875787-07-8']	422.060917	5.7841400000000025	positive	mcebio	pluskal_mce_1D1_E4_id
WMCOYUSJXXCHFH-UHFFFAOYSA-N	WMCOYUSJXXCHFH	O=C(Nc1cc(C(F)(F)F)c(F)cc1)Nc1nnc(-c2ccncc2)s1	O=C(Nc1cc(C(F)(F)F)c(F)cc1)Nc1nnc(-c2ccncc2)s1	ML216	['ML216', '1430213-30-1', '1-(4-Fluoro-3-(trifluoromethyl)phenyl)-3-(5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl)urea', 'ML-216', '1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea', 'CHEMBL2426168', 'NCGC00189393', '1-[4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL]-3-[5-(PYRIDIN-4-YL)-1,3,4-THIADIAZOL-2-YL]UREA', 'SMR002044684', 'C15H9F4N5OS', 'MLS003370591', 'MLS006010827', 'SCHEMBL20659647', 'CHEBI:92844', 'GTPL13026', 'WMCOYUSJXXCHFH-UHFFFAOYSA-N', 'BCP16264', 'EX-A1685', 'BDBM50440531', 'MFCD24849400', 'AKOS030526519', 'CS-3352', '1-[4-Fluoro-3-(trifluoromethyl)phenyl]-3-[5-(4-pyridinyl)-1,3,4-t hiadiazol-2-yl]ure', 'NCGC00189393-01', 'NCGC00189393-02', 'NCGC00189393-03', 'NCGC00189393-09', 'AC-35514', 'AS-16639', 'CID-49852229', 'HY-12342', 'F53109', 'A857038', 'Q27164600', '1-[4-Fluoro-3-(trifluoromethyl)phenyl]-3-[5-(4-pyridinyl)-1,3,4-thiadiaZol-2-yl]urea', 'EC-000.2552', 'ML216', 'ML216', '1430213-30-1']	383.046394	3.2060500000000003	both	mcebio	pluskal_mce_1D1_E4_id
RVLCUCVJZVRNDC-IMJSIDKUSA-N	RVLCUCVJZVRNDC	CC1NC(=O)C(CC(=O)O)NC1=O	C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O	aspartyl-alanyl-diketopiperazine	['aspartyl-alanyl-diketopiperazine', '110954-19-3', 'Ampion', 'DA-DKP', '2-((2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl)acetic acid', 'R9CHM391D5', '2-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]acetic acid', 'UNII-R9CHM391D5', 'DMI9523', 'DMI-9523', '2-Piperazineacetic acid, 5-methyl-3,6-dioxo-, (2S,5S)-', 'Dmi 9523', 'CHEMBL4297349', 'DMI 9523 [WHO-DD]', '2-Piperazineaceticacid,5-methyl-3,6-dioxo-,(2S,5S)-(9CI)', '[(2S,5S)-5-METHYL-3,6-DIOXOPIPERAZIN-2-YL]ACETIC ACID', 'AKOS026716132', 'DB14940', 'MS-23004', 'HY-107091', 'CS-0027308', 'F86516', 'Q27288007', 'F2147-2995', '1879938-60-9', 'aspartyl-alanyl-diketopiperazine', 'Aspartyl-alanyl-diketopiperazine', '110954-19-3']	186.064057	-1.5357999999999992	missing	mcebio	pluskal_mce_1D1_E4_id
ARKKGZQTGXJVKW-VPCXQMTMSA-N	ARKKGZQTGXJVKW	CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O	C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	863329-66-2	"['863329-66-2', 'PSI-6206', ""2'-Deoxy-2'-fluoro-2'-C-methyluridine"", ""(2'R)-2'-Deoxy-2'-fluoro-2'-methyluridine"", ""Uridine, 2'-deoxy-2'-fluoro-2'-methyl-, (2'R)-"", 'Ro-2433', ""(2'R)-2'-Deoxy-2'-fluoro-2'-methyl-uridine"", 'PSI6206', 'GS-331007', '1-((2R,3R,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'RO 2433', 'MFCD19982668', '1-((2R,3R,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl)pyrimidine-2,4-dione', '44V7045CXS', ""2'-deoxy-2'-fluoro-2'-methyluridine"", 'GS-331007 (PSI-6206)', '1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', '1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'UNII-44V7045CXS', 'GS 331007', 'SCHEMBL768095', 'CHEMBL510394', 'DTXSID30462011', 'ARKKGZQTGXJVKW-VPCXQMTMSA-N', 'EX-A2144', 'NSC796320', 'RO2433', 's5307', 'AKOS016008997', 'AM84275', 'CCG-267052', 'CS-0630', 'NSC-796320', 'NCGC00379006-04', 'AC-27383', 'AS-20013', 'BP-58616', 'GS331007', 'HY-15236', ""2'-deoxy-2'-fluoro-2'-C-methyl-uridine"", 'P12685', 'RO 2433;RO2433;RO-2433', ""Uridine,2'-deoxy-2'-fluoro-2'-methyl-,(2'R)"", 'J-700003', 'Q27258768', ""(2'R)-2'-Deoxy-2'-fluoro-2'-methyluridine / PSI-6206"", '1-((2r,3r,4r,5r)-3-fluoro-4-hydroxy-5-hydroxymethyl-3-methyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione', '1-[(2R,3R,4R,5R)-3-FLUORO-4-HYDROXY-5-(HYDROXYMETHYL)-3-METHYLOXOLAN-2-YL]-3H-PYRIMIDINE-2,4-DIONE', '1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione', '1-[(2R,3R,4R,5R)-3-FLUORO-4-HYDROXY-5-(HYDROXYMETHYL)-3-METHYLTETRAHYDRO-2-FURANYL]-2,4(1H,3H)-PYRIMIDINEDIONE', ""2'-Deoxy-2'-fluoro-2'-C-methyluridine; Uridine, 2'-deoxy-2'-fluoro-2'-methyl-, (2'R)-; UNII-44V7045CXS"", 'C10H13FN2O5', '(2R)-2-Deoxy-2-fluoro-2-methyluridine', ""2'beta-Methyl-2'-fluoro-2'-deoxyuridine"", '2-deoxy-2-fluoro-2-C -Methyluridine;  1-((2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'RO 2433; GS-331007', '863329-66-2', 'PSI-6206', '863329-66-2']"	260.08085	0.3151799999999997	negative	mcebio	pluskal_mce_1D1_E5_id
LYVJDLHFTGYNAV-UHFFFAOYSA-N	LYVJDLHFTGYNAV	CCN(CC)c1ncc(-c2nc3c(ccc(C(=O)NC)c3)n2Cc2nn(CC)cc2)cc1	CCN(CC)c1ncc(-c2nc3c(ccc(C(=O)NC)c3)n2Cc2nn(CC)cc2)cc1	CBP/p300-IN-3	['CBP/p300-IN-3', '2299226-01-8', 'P300/CBP-IN-3', '2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzimidazole-5-carboxamide', 'CHEMBL5094444', 'SCHEMBL20810995', 'P300/CBP-IN-3?', 'EX-A5652', 'AKOS040733946', 'MS-27688', 'HY-128876', 'CS-0101852', 'Z4002001136', 'CBP/p300-IN-3', 'CBP/p300-IN-3', '2299226-01-8']	431.243359	2.2703299999999995	positive	mcebio	pluskal_mce_1D1_E5_id
CCUXEBOOTMDSAM-UHFFFAOYSA-N	CCUXEBOOTMDSAM	CS(=O)(=O)N1CCC(NC(=O)c2c(NC(=O)c3c(Cl)cccc3Cl)cn[nH]2)CC1	CS(=O)(=O)N1CCC(NC(=O)c2c(NC(=O)c3c(Cl)cccc3Cl)cn[nH]2)CC1	NVP-LCQ195	['NVP-LCQ195', '902156-99-4', 'LCQ-195', '4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide', 'C17H19Cl2N5O4S', 'SCHEMBL2029686', 'SCHEMBL17252164', 'DTXSID90470112', 'CCUXEBOOTMDSAM-UHFFFAOYSA-N', 'CLB15699', 'AT9311', 'AKOS037645025', 'AT-9311', 'CS-0840', 'NCGC00379060-01', 'NCGC00379060-02', 'AS-56236', 'HY-15241', 'F80343', '4-(2,6-dichlorobenzamido)-N-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazole-3-carboxamide', '4-(2,6-dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid (1-methanesulfonyl-piperidin-4-yl)-amide', '4-(2,6-dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid (1-methanesulphonyl-piperidin-4-yl)-amide', '4-(2,6-DICHLOROBENZAMIDO)-N-(1-METHANESULFONYLPIPERIDIN-4-YL)-1H-PYRAZOLE-3-CARBOXAMIDE', '4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxylic acid (1-methanesulphonyl-piperidin-4-yl)-amide', 'LCQ-195;AT-9311;NVP LCQ195;LCQ 195;AT9311;AT 9311', 'LCQ-195; AT9311', 'NVP-LCQ195', 'NVP-LCQ195', '902156-99-4']	459.05348	1.6325699999999994	both	mcebio	pluskal_mce_1D1_E5_id
YOHLRCOPRAVUCJ-UHFFFAOYSA-N	YOHLRCOPRAVUCJ	COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC	COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC	c-Kit-IN-3	['c-Kit-IN-3', '2363169-01-9', 'CHEMBL4577779', '2-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)acetamide', '2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide', 'CHMFL-KIT-64', 'SCHEMBL22104156', 'GTPL10420', 'YOHLRCOPRAVUCJ-UHFFFAOYSA-N', 'BDBM50515229', 'AKOS040732692', 'compound 18 [PMID: 31250638]', 'TS-07711', 'HY-128704', 'CS-0098628', 'c-Kit-IN-3 (D-tartrate)', 'c-Kit-IN-3 D-tartrate', 'HY-128704A5', 'CS-0107045', 'c-Kit-IN-3', 'c-Kit-IN-3 (D-tartrate)', None]	516.106369	4.129610000000003	both	mcebio	pluskal_mce_1D1_E5_id
UXTLNUGKDZMPTC-SNVBAGLBSA-N	UXTLNUGKDZMPTC	O=C1CCC(C(=O)OCc2cc(C(F)(F)F)ccc2)O1	O=C1CC[C@H](C(=O)OCc2cc(C(F)(F)F)ccc2)O1	TFMB-(R)-2-HG	['TFMB-(R)-2-HG', '1445700-01-5', 'TFMB-R-2-HG', '3-(Trifluoromethyl)benzyl (R)-5-oxotetrahydrofuran-2-carboxylate', '[3-(TRIFLUOROMETHYL)PHENYL]METHYL (2R)-5-OXOOXOLANE-2-CARBOXYLATE', '(2R)-Tetrahydro-5-oxo-2-furancarboxylic acid [3-(trifluoromethyl)phenyl]methyl ester', '(R)-alpha-TFMB-OTC, AldrichCPR', 'VHC70001', 'AKOS037643465', 'AS-16507', 'HY-129079', 'CS-0103509', 'F76461', 'TFMB-(R)-2-HG', 'TFMB-(R)-2-HG', '1445700-01-5']	288.060943	2.34478	missing	mcebio	pluskal_mce_1D1_E5_id
BBNQHOMJRFAQBN-UPZFVJMDSA-N	BBNQHOMJRFAQBN	COC1C=COC2(C)Oc3c(C2=O)c2c(O)c(C=O)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(C=O)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	3-Formylrifamycin	['3-Formylrifamycin', '3-Formylrifamycin SV', 'Rifaldehyde', '13292-22-3', 'Rifamycin AF', '3-Formylrifampicin SV', 'Rifamycin, 3-formyl-', '3-Formyl Rifamycin SV', '3-Formyl Rifamycin', '3-Formyl-Rifamycin', 'NCI 145-635', 'C87UV623UL', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-8-carboxaldehyde, 1,2-dihydro-5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-, 21-acetate', 'EINECS 236-311-5', 'MFCD01729454', '3-Formylrifampicin', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptam ethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', '3YI', '3-FORMYLRIFAPENTINE', 'UNII-C87UV623UL', 'CHEMBL3323549', 'SCHEMBL13302850', 'BBNQHOMJRFAQBN-UPZFVJMDSA-N', 'AKOS015969694', 'J-006252', 'Q63391988', '(formyl-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl) acetate', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptam', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', '(7S,11S,13S,17S,18S,12R,14R,15R,16R)-26-formyl-2,15,17,27,29-pentahydroxy-11-m ethoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[2 3.3.1.1<4,7>.0<5,28>]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetat e', 'ethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', 'ACT02997', '3-Formylrifamycin', '3-Formyl rifamycin', '13292-22-3']	725.304741	1.743819999999999	missing	mcebio	pluskal_mce_1D1_E5_id
VSOUDUXMPUHJEU-UHFFFAOYSA-N	VSOUDUXMPUHJEU	COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1	COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1	MK-3697	"['MK-3697', '1224846-01-8', 'MK3697', 'N-[(5,6-dimethoxypyridin-2-yl)methyl]-2-(5-methylpyridin-3-yl)-5-(1,3-thiazol-2-yl)pyridine-4-carboxamide', ""N-((5,6-dimethoxypyridin-2-yl)methyl)-5'-methyl-5-(thiazol-2-yl)-[2,3'-bipyridine]-4-carboxamide"", 'M8238285OA', ""(2,3'-Bipyridine)-4-carboxamide, N-((5,6-dimethoxy-2-pyridinyl)methyl)-5'-methyl-5-(2-thiazolyl)-"", ""[2,3'-Bipyridine]-4-carboxamide, N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5'-methyl-5-(2-thiazolyl)-"", ""N-((5,6-Dimethoxy-2-pyridinyl)methyl)-5'-methyl-5-(2-thiazolyl)(2,3'-bipyridine)-4-carboxamide"", ""N-[(5,6-dimethoxypyridin-2-yl)methyl]-5'-methyl-5-(1,3-thiazol-2-yl)-[2,3'-bipyridine]-4-carboxamide"", 'VSOUDUXMPUHJEU-UHFFFAOYSA-N', ""N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5'-methyl-5-(2-thiazolyl)[2,3'-bipyridine]-4-carboxamide"", 'GTPL9307', 'SCHEMBL2250597', 'CHEMBL3338865', 'UNII-M8238285OA', 'EX-A946', 'BDBM106971', 'BCP08557', 'ZYB84601', 'MFCD22572350', 'AKOS026750261', 'CS-3376', 'compound 24 [PMID: 25248679]', 'NCGC00387851-04', 'AC-36057', 'AS-17000', 'HY-12301', ""N-[(5,6-Dimethoxy-2-pyridinyl)methyl]-5'-methyl-5-(2-thiazolyl)-[2,3'-bipyridine]-4-carboxamide"", 'FT-0700429', 'US8592457, 7-5', 'J-690073', 'N-[5-(5-Cyano-2-thienyl)-2-methylphenyl]-4-methylbenzenesulfonamide', ""N-((5,6-dimethoxypyridin-2-yl)methyl)-5'-methyl-5-(thiazol-2-yl)-2,3'-bipyridine-4-carboxamide"", ""N-[(5,6-Dimethoxypyridin-2-yl)methyl]-5'-methyl-5-(1,3-thiazol-2-yl)-2,3'-bipyridine-4-carboxamide"", 'MK 3697;MK3697', 'MK-3697', 'MK-3697', '1224846-01-8']"	447.136511	2.0687300000000004	both	mcebio	pluskal_mce_1D1_E5_id
UOHARKYRPCGBEI-UHFFFAOYSA-N	UOHARKYRPCGBEI	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccccc2I)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccccc2I)[nH]4)[nH]3)CC1	ortho-iodoHoechst 33258	"['ortho-iodoHoechst 33258', '158013-41-3', '2-(2-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole', 'Orthoiodohoechst', 'ortho-iodoHoechst33258', 'SCHEMBL340458', 'SCHEMBL26252722', 'DTXSID60935844', 'AKOS030526595', 'CS-1314', 'HY-15626', 'MS-29871', 'F84928', 'A921884', ""2'-(2-Iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole"", 'ortho-iodoHoechst 33258', 'ortho-iodoHoechst 33258', '158013-41-3']"	534.102893	3.132110000000001	both	mcebio	pluskal_mce_1D1_E5_id
IRBAWVGZNJIROV-SFHVURJKSA-N	IRBAWVGZNJIROV	O=c1nc(OCC2COCCO2)cc2-c3c(cc(C#CC4CC4)cc3)CCn21	O=c1nc(OC[C@@H]2COCCO2)cc2-c3c(cc(C#CC4CC4)cc3)CCn21	GLPG1205	['GLPG1205', 'GLPG-1205', '1445847-37-9', 'K9WR6LRA5D', '4H-Pyrimido(6,1-a)isoquinolin-4-one, 9-(2-cyclopropylethynyl)-2-((2S)-1,4-dioxan-2-ylmethoxy)-6,7-dihydro-', '9-(2-cyclopropylethynyl)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one', '(S)-2-((1,4-Dioxan-2-yl)methoxy)-9-(cyclopropylethynyl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one', 'UNII-K9WR6LRA5D', 'CHEMBL3716365', 'SCHEMBL15051377', 'GTPL10171', 'BDBM50548385', 'AKOS040733264', 'AT30151', 'DB15346', 'MS-26170', 'compound 122 [WO2013092791A1]', 'HY-135303', 'CS-0110898', 'GLPG1205', 'GLPG1205', '1445847-37-9']	378.157957	1.97014	positive	mcebio	pluskal_mce_1D1_E5_id
AMAQJTHMSLYMFT-UHFFFAOYSA-N	AMAQJTHMSLYMFT	COc1c(OC)cc2c(NC3CCN(C(C)C)CC3)nc(NC3CC3)nc2c1	COc1c(OC)cc2c(NC3CCN(C(C)C)CC3)nc(NC3CC3)nc2c1	2328073-61-4	['2328073-61-4', 'ZT-12-037-01', 'N2-Cyclopropyl-N4-(1-isopropylpiperidin-4-yl)-6,7-dimethoxyquinazoline-2,4-diamine', '2-N-cyclopropyl-6,7-dimethoxy-4-N-(1-propan-2-ylpiperidin-4-yl)quinazoline-2,4-diamine', 'CHEMBL5028697', 'SCHEMBL22144697', 'BDBM588065', 'BCP31626', 'EX-A3169', 'MFCD32197197', 'NSC815037', 's8864', 'US11542240, Formula number IV', 'ZB1599', 'AKOS037649147', 'NSC-815037', 'AC-35667', 'BS-16722', 'HY-122866', 'CS-0090099', 'ZT-1203701', 'D81209', 'Z3827541735', 'ZT-12-03701; ZT-12-037 01; ZT-12037-01; ZT-1203701; ZT-12037 01', '2328073-61-4', 'ZT-12-037-01', '2328073-61-4']	385.247775	1.3915399999999998	positive	mcebio	pluskal_mce_1D1_E5_id
FWLMVFUGMHIOAA-UHFFFAOYSA-N	FWLMVFUGMHIOAA	CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1	CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1	Defactinib	['Defactinib', '1073154-85-4', 'PF-04554878', 'VS-6063', '1345713-71-4', 'Defactinib (VS-6063, PF-04554878)', 'N-methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide', 'N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide', '53O87HA2QU', 'VS 6063', 'Benzamide, N-methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)-2-pyrazinyl)methyl)amino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-', 'VS6063', 'N-Methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide', 'N-methyl-4-((4-(((3-methyl(methylsulfonyl)aminopyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide', 'Defactinib [USAN:INN]', 'UNII-53O87HA2QU', 'C20H21F3N8O3S', 'Defactinib [USAN]', 'DEFACTINIB [INN]', 'Defactinib (USAN/INN)', 'PF 04554878', 'DEFACTINIB [WHO-DD]', 'GTPL7910', 'SCHEMBL1627234', 'CHEMBL3137331', 'FWLMVFUGMHIOAA-UHFFFAOYSA-N', 'BDBM418817', 'DTXSID901025937', 'HMS3740O13', 'AMY42170', 'BCP11299', 'EX-A1037', 'EX-A1049', 'MFCD25977806', 'NSC778364', 'NSC781450', 'NSC782549', 'NSC800089', 's7654', 'US10450297, Example 317', 'US10450297, Example 318', 'AKOS026750300', 'CCG-269780', 'CS-3410', 'DB12282', 'NSC-778364', 'NSC-781450', 'NSC-782549', 'NSC-800089', 'SB17060', 'NCGC00386425-06', 'NCGC00386425-11', 'AC-35820', 'AS-17045', 'HY-12289', 'FT-0706351', 'FT-0721609', 'NS00073320', 'D10618', 'A887883', 'J-690021', 'Q27077009', '7KD', 'N-methyl-4-({4-[({3- [methyl(methylsulfonyl)amino]pyrazin-2- yl}methyl)amino]-5- (trifluoromethyl)pyrimidin-2- yl}amino)benzamide (317)', 'N-methyl-4-(4-((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)benzamide', 'DA-34914', 'DA-45890', 'J3.502.756D', 'VS-6063; PF-04554878', 'Defactinib', 'Defactinib', '1073154-85-4']	510.140942	0.7099299999999997	both	mcebio	pluskal_mce_1D1_E6_id
DFULPGUTXZTYKA-UHFFFAOYSA-N	DFULPGUTXZTYKA	O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1	O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1	ONC212	['ONC212', '1807861-48-8', 'ONC-212', '2,4,6,7,8,9-Hexahydro-7-(phenylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one', '7-Benzyl-4-(4-(trifluoromethyl)benzyl)-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one', '11-Benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one', 'SCHEMBL18254994', 'GTPL11337', 'DFULPGUTXZTYKA-UHFFFAOYSA-N', 'EX-A2910', 'NSC783745', 's8673', 'AKOS040759123', 'CCG-269123', 'NSC-783745', 'example 52 [WO2017132661A2]', 'MS-27912', 'HY-111343', 'CS-0035118', 'E80249', 'Z3325731326', '7-Benzyl-4-(4-(trifluoromethyl)benzyl)-1,2,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one', 'ONC212', 'ONC212', '1807861-48-8']	440.182396	3.7150700000000025	positive	mcebio	pluskal_mce_1D1_E6_id
LKUNXBRZDFMZOK-UHFFFAOYSA-N	LKUNXBRZDFMZOK	CCCCCCCCCC(=O)OCC(O)CO	CCCCCCCCCC(=O)OCC(O)CO	2,3-Dihydroxypropyl decanoate	['2,3-Dihydroxypropyl decanoate', 'MONOCAPRIN', '26402-22-2', '2277-23-8', 'Glyceryl monocaprate', '1-Decanoyl-rac-glycerol', 'Glyceryl caprate', 'Decanoic acid, 2,3-dihydroxypropyl ester', 'Monodecanoin', '1-Monocaprin', 'MONOCTANOIN COMPONENT B', 'Decanoin, 1-mono-', 'Decanoin, mono-', 'glycerol monocaprate', 'rac-Glycerol 1-monodecanoate', 'Glyceryl 1-caprate', 'Glyceryl-1-caprate', 'Decanoic acid, monoester with 1,2,3-propanetriol', '1-monodecanoylglycerol', 'MLS000069539', '197M6VFC1W', '11139-88-1', 'CHEMBL1595008', 'CHEBI:75551', 'MG 10:0', 'SMR000058599', '1-Monodecanoyl Glycerol', 'MFCD00056656', '69070-60-6', 'Glycerol 1-monocaprinate', 'C13H26O4', 'UNII-197M6VFC1W', '1-decanoylglycerol', '.alpha.-Monocaprin', '1-Glyceryl Caprate', '1-monocaprylglycerol', 'EINECS 247-667-6', 'Decanoic acid, monoester with glycerol', 'rac-1-decanoylglycerol', 'rac-1-monocaprylglycerol', 'Glycerol 1-monodecanoate', 'Opera_ID_1770', 'rac-1-monodecanoylglycerol', 'Glycerol alpha-Monodecanoate', 'SCHEMBL25295', 'Decanoic acid 1-monoglyceride', 'MLS001076342', '2, 3-dihydroxypropyl decanoate', 'GLYCERYL CAPRATE [INCI]', 'CHEBI:75547', '2,3-Dihydroxypropyl decanoate #', 'DTXSID40891378', 'Glyceryl monocaprate (Monocaprin)', 'Capric acid .alpha.-monoglyceride', 'LKUNXBRZDFMZOK-UHFFFAOYSA-N', 'rac-2,3-dihydroxypropyl decanoate', 'HMS2231D08', 'HMS3374D10', '1-Decanoyl-rac-glycerol, >=99%', 'MAG 10:0', 'BDBM50357392', 's6867', '(+-)-2,3-dihydroxypropyl decanoate', 'AKOS016011224', 'DS-6601', 'HY-W099617', 'NCGC00247047-01', 'NCGC00247047-02', 'BP-29816', 'HY-135117', '1-Decanoyl-rac-glycerol, analytical standard', 'CS-0109429', 'CS-0152259', 'FT-0607795', 'M1072', 'NS00013689', 'F14997', '1,2,3-PROPANETRIOL DECANOIC ACID MONOESTER', 'J-016411', 'Q27105050', 'Triglycerol trioctanoate decanoate', '2,3-Dihydroxypropyl decanoate', 'Glyceryl monocaprate', '26402-22-2']	246.183109	2.0235	missing	mcebio	pluskal_mce_1D1_E6_id
XVBGRTMNFNMINE-UHFFFAOYSA-N	XVBGRTMNFNMINE	CCOc1c(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1	CCOc1c(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1	XMD17-109	['XMD17-109', '1435488-37-1', '11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one', 'CHEMBL2381340', 'XMD17109', '11-cyclopentyl-2-((2-ethoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', '11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', '11-Cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'VYJ', 'GTPL9406', 'SCHEMBL16065687', 'C36H46N8O3', 'BCP09844', 'EX-A2184', 'BDBM50434070', 's7334', 'AKOS025147359', 'CCG-270311', 'CS-1436', 'SB19431', 'compound 26 [PMID: 24239623]', 'NCGC00378965-03', 'AC-35970', 'BS-15121', 'HY-15665', 'D71043', 'A884918', 'J-504144', '11-Cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-6H-Pyrimido[4, 5-b][1,4]benzodiazepin-6-one', '2-cyclopentyl-5-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-9-methyl-2,4,6,9-tetraazatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,12,14-hexaen-10-one', '6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 11-cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-', 'A14090', 'XMD17-109', 'XMD17-109', '1435488-37-1']	638.369287	2.6667200000000024	positive	mcebio	pluskal_mce_1D1_E6_id
DHUJCQOUWQMVCG-UHFFFAOYSA-N	DHUJCQOUWQMVCG	CCn1c(=O)c(-c2c(Cl)cc(-c3cncs3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21	CCn1c(=O)c(-c2c(Cl)cc(-c3cncs3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21	FRAX597	['FRAX597', '1286739-19-2', 'FRAX 597', 'FRAX-597', '6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one', 'CHEMBL3609327', 'Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-[2-chloro-4-(5-thiazolyl)phenyl]-8-ethyl-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-', '6-(2-Chloro-4-(thiazol-5-yl)phenyl)-8-ethyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', '6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'GTPL8939', 'SCHEMBL13554062', 'HMS3673K09', 'BCP12649', 'EX-A2219', 'BDBM50112347', 'HY-15542A', 'MFCD25976723', 's7271', 'AKOS025404924', 'CCG-270039', 'CS-1977', 'SB19060', 'NCGC00389582-01', 'NCGC00389582-02', 'AC-29026', 'AS-75080', 'C72167', 'A888991', 'Q27077742', '6-(2-chloro-4-thiazol-5-yl-phenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one', '6-[2-Chloro-4-(5-thiazolyl)phenyl]-8-ethyl-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]pyrido[2,3-d]pyrimidin-7-(8H)-one', 'FRAX597', 'FRAX597', '1286739-19-2']	557.176457	4.320300000000004	positive	mcebio	pluskal_mce_1D1_E6_id
WECGLUPZRHILCT-HZJYTTRNSA-N	WECGLUPZRHILCT	CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)CO	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO	Glyceryl monolinoleate	['Glyceryl monolinoleate', '1-Linoleoyl-rac-glycerol', '1-Monolinolein', '2277-28-3', '26545-74-4', 'Glycerol 1-monolinolate', 'Monolinolein', '1-Linoleylglycerol', '1-Glyceryl linoleate', 'Linolein, mono-', '2,3-Dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate', 'Emalsy MU', '1-Linoleoyl Glycerol', 'Linolein, 1-mono-', '1-Monolinoleoyl-rac-glycerol', 'Glycerol monolinoleate', 'Rikemal MU 100', 'Sunsoft 8090', '2,3-Dihydroxypropyl linoleate', 'glyceryl 1-linoleate', 'Oleinate 288', '.alpha.-Glyceryl linoleate', 'Glycerin monolinoleate', '1-(9Z,12Z-octadecadienoyl)-rac-glycerol', 'CHEBI:75565', '1-([cis,cis]-9,12-octadecadienoyl)-rac-glycerol', 'MG(18:2(9Z,12Z)/0:0/0:0)[rac]', '9,12-Octadecadienoic acid (Z,Z)-, 2,3-dihydroxypropyl ester', 'MG(18:2/0:0/0:0)[rac]', 'Linoleic acid monoglyceride', '1-linoleoylglycerol', 'MGG581HK1Y', 'Glyceryl monolinoleate [NF]', 'UNII-4763AXI84L', 'EINECS 247-788-4', 'DL-1-linoleoylglycerol', 'starbld0003357', '(+-)-1-monolinolein', '(9Z,12Z)-Octadeca-9,12-dienoic acid, monoester with glycerol', 'GYLCERYL LINOLEATE', 'rac-1-monolinoleoylglycerol', '.ALPHA.-MONOLINOLEIN', 'SCHEMBL154133', '(+-)-glycerol 1-monolinolate', 'CHEMBL458250', 'MEGxm0_000079', 'ACon0_000668', 'ACon1_001767', 'CHEBI:75568', '4763AXI84L', 'DTXSID201016719', '9,12-Octadecadienoic acid (9Z,12Z)-, 2,3-dihydroxypropyl ester', 'BBA54574', 'MAG 18:2', 'LMGL01010006', '1-(9Z,12Z-octadecadienoyl)-glycerol', 'AKOS027282618', 'rac-(9Z,12Z)-octadecadienoylglycerol', '1-O-(9Z,12Z-octadecadienoyl)glycerol', 'NCGC00180163-01', 'BP-29877', 'PD057924', '1-Linoleoyl-rac-glycerol, >=97%, liquid', 'HY-111346', 'CS-0035304', 'NS00013703', 'E85113', 'J-014773', 'J-014849', 'BRD-A82699780-001-01-1', 'Q27881752', '(9Z,12Z)-2,3-Dihydroxypropyl octadeca-9,12-dienoate', '2,3-Dihydroxypropyl (9Z,12Z)-9,12-octadecadienoate #', 'octadeca-9,12-dienoic acid-(2,3-dihydroxy-propyl ester)', 'rac-2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate', '(+-)-2,3-dihydroxypropyl (9Z,12Z)-9,12-octadecadienoate', '(9Z,12Z)-Octadeca-9,12-dienoic acid,monoester with glycerol', '(+/-)-2,3-DIHYDROXYPROPYL 9(Z),12(Z)-OCTADECADIENOATE', '9,12-Octadecadienoic acid (9Z,12Z)-, monoester with 1,2,3-propanetriol', '9,12-Octadecadienoic acid, (Z,Z)-, monoester with 1,2,3-propanetriol', 'alpha-Glyceryl linoleate', '67968-46-1', '1-Linoleoyl-rac-glycerol; 1-Monolinolein', 'Glyceryl monolinoleate', '1-Linoleoyl Glycerol', '2277-28-3']	354.27701	4.696300000000005	missing	mcebio	pluskal_mce_1D1_E6_id
KIJSBKNJFAUJFV-ZOBUZTSGSA-N	KIJSBKNJFAUJFV	NCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21	NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	Biotin-PEG3-Amine	['Biotin-PEG3-Amine', '359860-27-8', 'Amine-PEG3-Biotin', 'N-BIOTINYL-3,6,9-TRIOXAUNDECANE-1,11-DIAMINE', '(+)-Biotin-PEG3-CH2CH2NH2', 'N-(2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)ethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide', 'amine-PEG-3-biotin', 'IAF990JL4X', '(+)-Biotinyl3,6,9-trioxaundecanediamine', 'EZ-LINK Biotin-PEG3-amine', '(+)-Biotinyl 3,6,9-trioxaundecanediamine', '(3aS,4S,6aR)-N-(2-(2-(2-(2-Aminoethoxy)ethoxy)ethoxy)ethyl)hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanamide', '(+)-Biotin-(PEO)4-amine', 'Biotin-PEG3-NH2', 'MFCD09952640', '(+)-Biotin-PEG?-amine', 'UNII-IAF990JL4X', 'Biotin-PEG3-CH2CH2NH2', 'LCZC2665', 'SCHEMBL4334915', 'EX-A4438', 'AKOS005166837', 'AS-66192', 'BP-22826', 'PD078472', 'HY-111377', 'CS-0040256', 'H10311', '5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]pentanamide', '5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)pentanamide', '(+)-Biotin-PEG3-amine', '(3aS,6abeta)-N-(11-Amino-3,6,9-trioxaundecane-1-yl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-4alpha-pentanamide', 'Biotin-PEG3-Amine', 'Amine-PEG3-Biotin', '359860-27-8']	418.224991	-0.1630999999999964	both	mcebio	pluskal_mce_1D1_E6_id
AVSCNEOUWSVZEY-UHFFFAOYSA-N	AVSCNEOUWSVZEY	O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1	O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1	JW 642	['JW 642', '1416133-89-5', '1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(3-phenoxybenzyl)piperazine-1-carboxylate', 'JW642', 'JW-642', '1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate', 'CHEMBL3356976', 'SCHEMBL15100992', 'BDBM179950', 'DTXSID001043079', 'AKOS024458410', 'CS-3342', 'US9133148, 3a', 'NCGC00379230-01', 'AS-82389', 'HY-12332', 'NS00017344', 'S12274', '4-[(3-Phenoxyphenyl)methyl]-1-piperazinecarboxylic acid 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester', 'JW 642', 'JW 642', '1416133-89-5']	462.137812	4.246770000000003	positive	mcebio	pluskal_mce_1D1_E6_id
APIXJSLKIYYUKG-UHFFFAOYSA-N	APIXJSLKIYYUKG	CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2	CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2	3-Isobutyl-1-methylxanthine	['3-Isobutyl-1-methylxanthine', 'IBMX', '28822-58-4', 'isobutylmethylxanthine', 'Methylisobutylxanthine', '1-METHYL-3-ISOBUTYLXANTHINE', '1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-', '3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione', '3-isobutyl-1-methylxanthine (ibmx)', 'Xanthine, 3-isobutyl-1-methyl-', '3-isobutyl-1-methyl-7H-xanthine', '3-Isobutyl-1-methyxanthine', '1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione', 'C10H14N4O2', 'MFCD00005584', '3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione', '3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione', 'NSC 165960', 'CHEBI:34795', '3,7-Dihydro-3-isobutyl-1-methyl-1H-purine-2,6-dione', '2-Acetoxy-Benzoic Acid', '3-Isobutyl-Methylxanthine', 'NSC165960', 'IBMX (GMP)', '3-Isobutyl-1-methyl-xanthine', 'CHEMBL275084', 'TBT296U68M', '1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione', 'NSC-165960', 'SC 2964', '1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione', '3,7-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione', 'Methyl-isobutylxanthine', '3-Isobutyl 1-methylxanthine', 'IBM', 'SMR000326697', 'CCRIS 4290', 'SR-01000075185', 'EINECS 249-259-3', 'UNII-TBT296U68M', '1zkl', '1zkn', '3ecn', '3itu', '3jwr', '2hd1', '2r8q', '3qi4', 'Spectrum2_001705', 'Spectrum2_001735', 'Spectrum3_001958', 'Spectrum4_001052', 'Spectrum5_001856', 'Lopac-I-5879', 'MolMap_000030', '3-Isobutyl-1-methylanxthine', 'Lopac0_000642', 'Oprea1_135287', 'Oprea1_228781', 'SCHEMBL50315', '3-isobutyl-1-methylxantliine', 'BSPBio_001153', 'BSPBio_003558', 'GTPL388', 'KBioGR_000493', 'KBioGR_001344', 'KBioGR_002566', 'KBioSS_000493', 'KBioSS_002575', '1-methyl-3-isobutyl-xanthine', 'MLS001056732', 'MLS001066424', 'DivK1c_000922', 'SPECTRUM1505298', 'SPECTRUM2300204', 'SPBio_001690', 'SPBio_001810', 'DTXSID0040549', 'BCBcMAP01_000110', 'BDBM15336', 'CHEBI:43253', 'HMS502O04', 'KBio1_000922', 'KBio2_000493', 'KBio2_002566', 'KBio2_003061', 'KBio2_005134', 'KBio2_005629', 'KBio2_007702', 'KBio3_000905', 'KBio3_000906', 'KBio3_002878', 'KBio3_003044', '3-isobutyl-1-methyl-9H-xanthine', 'cMAP_000087', 'NINDS_000922', '1-methyl-3-(2-methylpropyl)-1,3,7-trihydropurine-2,6-dione', 'Bio1_000456', 'Bio1_000945', 'Bio1_001434', 'Bio2_000407', 'Bio2_000887', 'HMS1362I15', 'HMS1792I15', 'HMS1990I15', 'HMS2090J10', 'HMS2231C11', 'HMS3262A05', 'HMS3369E16', 'HMS3403I15', 'HMS3604D14', 'HMS3648O18', 'BCP13248', 'Tox21_500642', '3-ISOBUTHYL-1-METHYLXANTHINE', 'BDBM50027176', 'CCG-39513', 'CCG-39624', 'HB3000', 'HSCI1_000261', 'HY-12318G', 'PDSP1_000324', 'PDSP2_000322', 's5836', 'AKOS003390599', 'AKOS015903085', 'CS-3361', 'DB07954', 'LP00642', 'SC-2964', 'SDCCGSBI-0050622.P003', 'IDI1_000922', 'IDI1_002162', 'NCGC00015559-01', 'NCGC00015559-02', 'NCGC00015559-03', 'NCGC00015559-04', 'NCGC00015559-05', 'NCGC00015559-06', 'NCGC00015559-07', 'NCGC00015559-08', 'NCGC00015559-09', 'NCGC00015559-10', 'NCGC00015559-11', 'NCGC00015559-21', 'NCGC00094009-01', 'NCGC00094009-02', 'NCGC00094009-03', 'NCGC00094009-04', 'NCGC00094009-05', 'NCGC00094009-06', 'NCGC00261327-01', 'Xanthine, 1-methyl-3-(2-methylpropyl)', 'AS-71134', 'BI164529', 'BP-58719', 'HY-12318', 'SY074708', 'IBMX(NSC165960; SC2964)', '3-isobutyl-1-methyl-7H-purine-2,6-dione', '[Eur J Pharmacol 170: 35 (1989)]', 'CS-0626124', 'EU-0100642', 'FT-0615920', 'NS00006455', 'WLN: T56 BM DN FNVNVJ F1Y1&1 H1', '3-Isobutyl-1-methyl-2,6(1H,3H)-purinedione', 'D71221', 'I 5879', '3-Isobutyl-1-methylxanthine, BioUltra, >=99%', 'A876607', 'L001156', 'Q223093', '3-Isobutyl-1-methylxanthine - CAS 28822-58-4', 'J-640140', 'J-800144', 'SR-01000075185-1', 'SR-01000075185-6', '3-Isobutyl-1-methylxanthine, >=99% (HPLC), powder', 'BRD-K94979336-001-06-9', 'BRD-K94979336-001-09-3', '1H-Purine-2, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-', 'IMX;Isobutylmethylxanthine;Methylisobutylxanthine;NSC165960;SC2964', '1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione', 'ALBB-024315', 'STL558248', 'DB-047466', '3-Isobutyl-1-methylxanthine; Isobutylmethylxanthine', '3-Isobutyl-1-methylxanthine', 'IBMX', '28822-58-4']	222.111676	1.4506599999999998	both	mcebio	pluskal_mce_1D1_E6_id
QIEKHLDZKRQLLN-YWZLYKJASA-N	QIEKHLDZKRQLLN	CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21	C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21	2185859-59-8	['2185859-59-8', '(S)-PF-06873600', '6-(Difluoromethyl)-8-((1S,2S)-2-hydroxy-2-methylcyclopentyl)-2-((1-(methylsulfonyl)piperidin-4-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-(difluoromethyl)-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(methylsulfonyl)-4-piperidinyl]amino]-', '6-(difluoromethyl)-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one', 'BDBM467184', 'SCHEMBL19863683', 'EX-A3695A', 'QIEKHLDZKRQLLN-YWZLYKJASA-N', 'BDBM370289', 'DTXSID901101294', 'US10233188, Example 176', 'US10800783, Example 176', 'AKOS040737202', 'HY-114177A', 'TS-07890', 'CS-0114169', '(S)-PF-06873600?', '6-(difluoromethyl)-8-[(1S, 2S)-2-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2, 3-d]pyrimidin-7-one', '2185859-59-8', '(S)-PF-06873600', '2185859-59-8']	471.175182	2.07715	both	mcebio	pluskal_mce_1D1_E6_id
OXQNLLVUVDAEHC-OAQYLSRUSA-N	OXQNLLVUVDAEHC	COc1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1	COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1	ML277	['ML277', '1401242-74-7', 'ML-277', '(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide', 'ML 277', '(R)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-1-tosylpiperidine-2-carboxamide', 'CHEMBL2070953', '(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide', '(2R)-N-[4-(4-Methoxyphenyl)-2-thiazolyl]-1-[(4-methylphenyl)sulfonyl]-2-piperidinecarboxamide', '2-Piperidinecarboxamide, N-[4-(4-methoxyphenyl)-2-thiazolyl]-1-[(4-methylphenyl)sulfonyl]-, (2R)-', 'I0S', 'MLS003875054', 'GTPL7666', 'SCHEMBL20557492', '(2R)-N-[4-(4-METHOXYPHENYL)-1,3-THIAZOL-2-YL]-1-(4-METHYLBENZENESULFONYL)PIPERIDINE-2-CARBOXAMIDE', 'BCP17057', 'BGC24274', 'EX-A1076', 'BDBM50390916', 'MFCD28133374', 'AKOS024458340', 'CS-3353', 'NCGC00379200-06', 'AS-16654', 'CID-53347902', 'HY-12343', 'SMR002532069', 'VU0458298-2', 'VU0458298-3', 'A906368', 'J-690160', 'Q27087069', 'ML277', 'ML277', '1401242-74-7']	471.128648	2.9232600000000017	positive	mcebio	pluskal_mce_1D1_E7_id
HSWPZIDYAHLZDD-UHFFFAOYSA-N	HSWPZIDYAHLZDD	CCC1(c2cnc[nH]2)Cc2ccccc2C1	CCC1(c2cnc[nH]2)Cc2ccccc2C1	Atipamezole	['Atipamezole', '104054-27-5', 'Antisedan', 'MPV 1248', 'MPV-1248', '1H-Imidazole, 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-', 'Atipamezolum', '4-(2-ethyl-2,3-dihydro-1h-inden-2-yl)-1h-imidazole', 'Atipamezol', 'Atipamezolum [Latin]', '4-(2-Ethyl-2-indanyl)imidazole', '5-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole', '308081-08-5', 'UNII-03N9U5JAF6', '03N9U5JAF6', 'DTXSID2049135', 'ZEOLITE, TYPE', '4-(2-ethyl-2-indanyl)imidazole.', '5-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole', 'DTXCID9029061', 'MFCD00864502', 'Atipamezolum (Latin)', 'antipamezole', 'NCGC00182707-01', 'ATIPAMEZOLE (MART.)', 'ATIPAMEZOLE [MART.]', 'Atipamezol [Spanish]', 'CAS-104054-27-5', 'NCGC00182707-02', 'Atipamezole [USAN:INN:BAN]', 'Atipamezole Base', 'Antisedan (TN)', 'ATIPAMEZOLE [MI]', 'ATIPAMEZOLE [INN]', 'Atipamezole (USAN/INN)', 'ATIPAMEZOLE [USAN]', 'SCHEMBL304971', 'CHEMBL353972', 'Atipamezole, >=98% (HPLC)', 'BDBM81807', 'GTPL12576', 'MPV1248', 'HMS3885F14', 'AMY10902', 'BCP02215', 'Tox21_113005', 'HY-12380A', 'NSC_71310', 'PDSP1_001582', 'PDSP2_001566', 's4650', 'AKOS015900246', 'AKOS032960366', 'Tox21_113005_1', 'AC-1614', 'CCG-266667', 'CS-3390', 'DB11481', 'NCGC00182707-03', 'AS-56282', '4719B', 'CAS_104054-27-5', 'FT-0603697', 'NS00069974', 'NS00134266', 'A26271', 'D03002', 'L000823', 'Q413894', 'SR-01000944943', 'J-513300', 'SR-01000944943-1', '104075-48-1', 'Atipamezole (hydrochloride)', 'Atipamezole hydrochloride', 'Atipamezole HCl', '4-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole hydrochloride', 'MPV-1248 hydrochloride', '1H-Imidazole, 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-, monohydrochloride', 'DTXSID2048583', '5-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-Imidazole hydrochloride', 'MFCD06407819', '2W4279571X', '104075-48-1 (HCl)', '5-(2-Ethyl-2,3-dihydro-1H-indene-2-yl)-1H-imidazole hydrochloride', '4-(2-Ethyl-2-indanyl)imidazole hydrochloride', 'UNII-2W4279571X', 'Atipamezolehydrochloride', 'MPV1248 hydrochloride', 'MPV 1248 hydrochloride', 'SCHEMBL203964', 'CHEMBL2361649', 'DTXCID8028509', '5-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole;hydrochloride', 'ACT08567', 'AMY10903', 'BCP04113', 'Tox21_112912', 's4649', 'ATIPAMEZOLE HYDROCHLORIDE [MI]', 'AKOS015918212', 'AKOS025401424', 'AC-1613', 'BCP9000339', 'CCG-266950', 'CS-3389', 'ATIPAMEZOLE HYDROCHLORIDE [MART.]', 'AS-66133', 'HY-12380', 'SY057281', 'CAS-104075-48-1', 'FT-0656606', 'ATIPAMEZOLE HYDROCHLORIDE [GREEN BOOK]', 'F20658', '5-(2-Ethyl-indan-2-yl)-1H-imidazole hydrochloride', 'J-504668', 'Q27255684', 'Atipamezole hydrochloride 100 microg/mL in Acetonitrile', '4-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole;hydrochloride', 'Atipamezole', 'Atipamezole (hydrochloride)', '104075-48-1']	212.131349	2.692170000000001	missing	mcebio	pluskal_mce_1D1_E7_id
NDFKBGWLUHKMFY-UHFFFAOYSA-N	NDFKBGWLUHKMFY	COC(=O)c1c(S(=O)(=O)Nc2c(OC)cc(Nc3ccccc3)cc2)ccs1	COC(=O)c1c(S(=O)(=O)Nc2c(OC)cc(Nc3ccccc3)cc2)ccs1	GSK0660	['GSK0660', '1014691-61-2', 'GSK 0660', 'methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate', 'GSK-0660', 'methyl 3-(N-(2-methoxy-4-(phenylamino)phenyl)sulfamoyl)thiophene-2-carboxylate', '2-Thiophenecarboxylic acid, 3-[[[2-methoxy-4-(phenylamino)phenyl]amino]sulfonyl]-, methyl ester', 'CHEMBL592652', '3-[[[2-METHOXY-4-(PHENYLAMINO)PHENYL]AMINO]SULFONYL]-2-THIOPHENECARBOXYLIC ACID METHYL ESTER', 'MFCD12828770', '3-[[[2-Methoxy-4-(phenylamino)phenyl]amino]sulfonyl]-2-thiophenecarboxylicacidmethylester', 'methyl 3-[(4-anilino-2-methoxy-phenyl)sulfamoyl]thiophene-2-carboxylate', '3-(((2-Methoxy-4-(phenylamino)phenyl)amino]sulfonyl)-2-thiophenecarboxylic acid methyl ester', '2-Thiophenecarboxylic acid, 3-(((2-methoxy-4-(phenylamino)phenyl)amino)sulfonyl)-, methyl ester', 'NLW7Q75SNS', 'GTPL3441', 'SCHEMBL14970321', 'CHEBI:94813', 'DTXSID10673163', 'EX-A768', 'HMS3413N06', 'HMS3677N06', 'BCP07112', 'BDBM50383373', 's5817', 'AKOS024457626', 'GSK 0660 GSK 0660', 'AM81226', 'CS-5416', 'NCGC00370882-01', 'AC-31444', 'AS-74581', 'HY-12377', 'GSK0660, >=98% (HPLC)', 'J-000397', 'BRD-K98684188-001-01-1', 'Q27077861', 'Methyl 3-((2-methoxy-4-phenylazanyl-phenyl)sulfamoyl)thiophene-2-carboxylate', 'Methyl 3-[[[2-methoxy-4-(phenylamino)phenyl]amino]sulfonyl]-2-thiophenecarboxylate', 'methyl 3-{[2-methoxy-4-(phenylamino)phenyl]sulfamoyl}thiophene-2-carboxylate', '3-[[[2-Methoxy-4-(phenylamino)pheny l]amino]sulfonyl]-2-thiophenecarboxylic acid methyl ester', '2-?Thiophenecarboxylic acid, 3-?[[[2-?methoxy-?4-?(phenylamino)?phenyl]?amino]?sulfonyl]?-?, methyl ester', 'GSK0660', 'GSK0660', '1014691-61-2']	418.065714	2.32074	both	mcebio	pluskal_mce_1D1_E7_id
CGTADGCBEXYWNE-JUKNQOCSSA-N	CGTADGCBEXYWNE	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(n3cnnn3)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	Zotarolimus	['Zotarolimus', '221877-54-9', 'ABT-578', 'ABT578', 'H4GXR80IZE', 'Mdt-4107', 'CHEMBL219410', 'ABT 578', 'zotarilumus', 'Endeavor', 'A 179578', 'Zotarolimus, >90%', 'UNII-H4GXR80IZE', 'Zotarolimus [USAN:INN]', 'ZOTAROLIMUS [INN]', 'ZOTAROLIMUS [USAN]', 'Zotarolimus (ABT-578)', 'Zotarolimus;  ABT-578', 'ZOTAROLIMUS [MART.]', 'SCHEMBL67389', 'ZOTAROLIMUS [WHO-DD]', 'GTPL7974', 'DTXSID50873387', 'CHEBI:135897', 'EX-A2216', 'BDBM50174276', 'MFCD09752954', 's7091', 'AKOS037645037', 'CCG-270596', 'CS-5715', 'NCGC00386351-01', 'AC-31528', 'AS-56346', 'HY-12424', 'J-014574', 'Q15410168', 'Rapamycin, 42-deoxy-42-(1H-tetrazol-1-yl)-, (42S)-', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', 'ABT-578; A 179578', 'Zotarolimus', 'Zotarolimus', '221877-54-9']	965.572523	6.047500000000008	negative	mcebio	pluskal_mce_1D1_E7_id
HSSLDCABUXLXKM-UHFFFAOYSA-N	HSSLDCABUXLXKM	O=c1ccc2nc3c(cc(O)cc3)oc-2c1	O=c1ccc2nc3c(cc(O)cc3)oc-2c1	Resorufin	['Resorufin', '635-78-9', '7-Hydroxy-3H-phenoxazin-3-one', '7-Hydroxyphenoxazin-3-one', 'Resorufine', '3H-Phenoxazin-3-one, 7-hydroxy-', 'NSC 12097', 'MFCD00128991', 'NSC12097', 'A3NUS7K96S', 'Resorufin, High purity standard', 'CHEBI:51602', 'NSC-12097', 'EINECS 211-241-8', 'BRN 0174850', 'Hydroxyphenazone', 'Resorufin, 95%', 'UNII-A3NUS7K96S', 'US9216974,Resorufin', 'SCHEMBL8066', '4-27-00-02263 (Beilstein Handbook Reference)', 'Resorufin, Dye content 95 %', 'CHEMBL1185321', 'DTXSID3060906', 'BCBcMAP01_000141', 'BDBM195591', '7-Hydroxy-3H-phenoxazin-3-one #', 'CCG-36357', 'AKOS015916378', 'FS-5650', 'SMP1_000256', 'NCI60_000493', 'SY052550', 'HY-123533', 'CS-0082928', 'NS00015035', 'R0012', 'EN300-197431', 'T72749', 'A937219', 'Q27122674', 'Z1513803227', 'Resorufin sodium salt', '34994-50-8', 'Sodium 3-oxo-3H-phenoxazin-7-olate', 'Sodium Resorufin', '7-Hydroxy-3H-phenoxazin-3-one, sodium salt', 'Resorufin sodium', 'sodium;7-oxophenoxazin-3-olate', 'RESORUFINSODIUMSALT', 'NSC 12097 sodium salt', 'MV98HN5BP7', 'EINECS 252-310-2', 'MFCD00005037', 'UNII-MV98HN5BP7', 'Resorufin Sodium Salt ~90%', '7-Hydroxy-3H-phenoxazin-3-one sodium salt', 'Resorufin Sodium Salt, 90%', 'Resorufin-Na-Salt', 'DTXSID90188528', 'AKOS024307514', 'Resorufin sodium salt, redox indicator', 'HY-123533A', 'Resorufin sodium salt, Dye content 75 %', 'SY075111', 'CS-0088283', 'FT-0674354', 'A874806', 'J-019825', '3H-Phenoxazin-3-one, 7-hydroxy-, sodium salt (1:1)', 'Resorufin-[d6]', '7-Sodiooxy-3H-phenoxazin-3-one', 'Resorufin', 'Resorufin sodium salt', '34994-50-8']	213.042593	1.6274399999999998	missing	mcebio	pluskal_mce_1D1_E7_id
BWABTWGSXHTHCG-UHFFFAOYSA-N	BWABTWGSXHTHCG	N#Cc1c(OC2CCOCC2)ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)c1	N#Cc1c(OC2CCOCC2)ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)c1	1292310-49-6	['1292310-49-6', 'IKK epsilon-IN-1', 'TBK1/IKK|A-IN-2', '5-(2-((4-Morpholinophenyl)amino)pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile', 'IKK(epsilon)-IN-1 (IKKE-IN-1)', '5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile', '5-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile', 'MDK10496', 'TBK1/IKK??IN-2', 'SCHEMBL1667556', 'EX-A657', 'BWABTWGSXHTHCG-UHFFFAOYSA-N', 'BCP10993', 'MFCD28167836', 'AKOS027255907', 'CS-3449', 'NCGC00390629-01', 'AS-56791', 'HY-12453', 'FT-0709366', 'S0425', 'A888882', 'J-690120', 'Z1219048851', '5-[2-[(4-Morpholinophenyl)amino]-4-pyrimidyl]-2-[(4-tetrahydropyranyl)oxy]benzonitrile', '5-[2-[(4-morpholinophenyl)amino]pyrimidin-4-yl]-2-tetrahydropyran-4-yloxy-benzonitrile', 'N-[(4,6-Dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-1-isopropyl-3-methyl-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indole-4-c arboxamide', 'IKKepsilon-IN-1', 'DA-33563', 'TBK1/IKKε-IN-2', '1292310-49-6', 'TBK1/IKKε-IN-2', '1292310-49-6']	457.21139	2.1143099999999992	positive	mcebio	pluskal_mce_1D1_E7_id
QIEKHLDZKRQLLN-FOIQADDNSA-N	QIEKHLDZKRQLLN	CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21	C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21	PF-06873600	['PF-06873600', '2185857-97-8', 'Ebvaciclib', 'Ebvaciclib [USAN]', '3B512HJD65', '6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one', 'PF06873600', '6-(Difluoromethyl)-8-((1R,2R)-2-hydroxy-2-methylcyclopentyl)-2-((1-(methylsulfonyl)piperidin-4-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', '6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one', '6-(difluoromethyl)-8-((1R,2R)-2-hydroxy-2-methylcyclopentyl)-2-((1-(methylsulfonyl)piperidin-4-yl)amino}pyrido(2,3-d)pyrimidin-7(8H)-one', 'Ebvaciclib [WHO-DD]', 'EBVACICLIB [INN]', 'UNII-3B512HJD65', 'CHEMBL4446357', 'SCHEMBL19857421', 'GTPL10426', 'QIEKHLDZKRQLLN-FOIQADDNSA-N', 'BDBM370121', '6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-methanesulfonylpiperidin-4-yl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'EX-A3695', 'US10233188, Example 10', 'NSC812927', 'WHO 11513', 'AKOS040759406', 'NSC-812927', 'example 10 [WO2018033815]', 'AC-36513', 'AS-79802', 'HY-114177', 'CS-0078633', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(difluoromethyl)-8-((1R,2R)-2-hydroxy-2-', '6-(DIFLUOROMETHYL)-8-((1R,2R)-2-HYDROXY-2-METHYLCYCLOPENTYL)-2-((1- (METHYLSULFONYL)PIPERIDIN-4-YL) AMINO)PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE', '6-(Difluoromethyl)-8-((1R,2R)-2-hydroxy-2-methylcyclopentyl)-2-(1-(methylsulfonyl)piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE, 6-(DIFLUOROMETHYL)-8-((1R,2R)-2-HYDROXY-2-METHYLCYCLOPENTYL)-2-((1-(METHYLSULFONYL)-4-PIPERIDINYL)AMINO)-', 'WG1', 'MFCD31807623', 'A16875', 'PF-06873600', 'PF-06873600', '2185857-97-8']	471.175182	2.07715	both	mcebio	pluskal_mce_1D1_E7_id
TTZSNFLLYPYKIL-UHFFFAOYSA-N	TTZSNFLLYPYKIL	Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1	Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1	Sulfatinib	['Sulfatinib', '1308672-74-3', 'surufatinib', 'N-(2-(dimethylamino)ethyl)-1-(3-((4-((2-methyl-1H-indol-5-yl)oxy)pyrimidin-2-yl)amino)phenyl)methanesulfonamide', 'HMPL-012', '1816307-67-1', 'KDR-IN-1', 'HMPL012', 'Surufatinib [INN]', 'Surufatinib [USAN]', 'B2K5L1L8S9', 'Benzenemethanesulfonamide, N-[2-(dimethylamino)ethyl]-3-[[4-[(2-methyl-1H-indol-5-yl)oxy]-2-pyrimidinyl]amino]-', 'N-[2-(dimethylamino)ethyl]-1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide', 'Benzenemethanesulfonamide, N-(2-(dimethylamino)ethyl)-3-((4-((2-methyl-1H-indol-5-yl)oxy)-2-pyrimidinyl)amino)-', 'Sulanda', 'N-[2-(dimethylamino)ethyl]-1-[3-({4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl}amino)phenyl]methanesulfonamide', 'Sulfatinib [WHO-DD]', 'Sulfatinib; HMPL-012', 'Surufatinib [USAN:INN]', 'UNII-B2K5L1L8S9', 'SURUFATINIB [WHO-DD]', 'GTPL9769', 'SCHEMBL1822601', 'CHEMBL4297190', 'TTZSNFLLYPYKIL-UHFFFAOYSA-N', 'BCP14757', 'EX-A2524', 'NSC797937', 'WHO 10349', 'AKOS030632837', 'CS-5949', 'DB15106', 'NSC-797937', 'AC-35852', 'AS-74954', 'HY-12297', 'VEGFR2 inhibitor [WO2011060746]', 'D71057', 'A926546', 'N-(2-(dimethylamino) ethyl)-1-(3-((4-((2-methyl-1H-indol-5-yl)oxy)pyrimidin-2-yl)amino)phenyl)methanesulfonamide', 'N-(2-(DIMETHYLAMINO) ETHYL)-1-(3-((4-(2-METHYL-1H-INDOL-5-YLOXY) PYRIMIDIN-2-YL) AMINO) PHENYL) METHANESULFONAMIDE', 'HMPL-012;HMPL 012;HMPL012', 'Sulfatinib', 'Sulfatinib', '1308672-74-3']	480.19436	1.5593399999999995	both	mcebio	pluskal_mce_1D1_E7_id
ZGNKNLOBYFTGRG-GIWKVKTRSA-N	ZGNKNLOBYFTGRG	C=CCN1CC(=O)N2C(Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)CC2N1C(=O)NCc1ccccc1	C=CCN1CC(=O)N2[C@@H](Cc3c(F)cc(O)cc3)C(=O)N(Cc3nc(N4CC(N5CCN(CC)CC5)C4)ccc3)C[C@@H]2N1C(=O)NCc1ccccc1	E-7386	['E-7386', '1799824-08-0', 'UNII-I0DX1FG55Y', 'E7386', 'I0DX1FG55Y', '(6S,9aS)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide', '(6S,9aS)-2-Allyl-N-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxohexahydro-2H-pyrazino(2,1-C)(1,2,4)triazine-1(6H)-carboxamide', '(6S,9aS)-8-((6-(3-(4-Ethyl-1-piperazinyl)-1-azetidinyl)-2-pyridinyl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)hexahydro-4,7-dioxo-N-(phenylmethyl)-2-(2-propen-1-yl)-2H-pyrazino(2,1-C)(1,2,4)triazine-1(6H)-carboxamide', '2H-Pyrazino(2,1-C)(1,2,4)triazine-1(6H)-carboxamide, 8-((6-(3-(4-ethyl-1-piperazinyl)-1-azetidinyl)-2-pyridinyl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)hexahydro-4,7-dioxo-N-(phenylmethyl)-2-(2-propen-1-yl)-, (6S,9aS)-', '(6S,9aS)-2-allyl-N-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxohexahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide', 'CHEMBL4297491', 'SCHEMBL16822549', 'ZGNKNLOBYFTGRG-GIWKVKTRSA-N', 'E 7386 [WHO-DD]', 'EX-A7803', 'NSC820052', 'AKOS040733053', 'NSC-820052', 'MS-31249', 'HY-111386', 'CS-0040308', 'E 7386', 'E-7386?', '(6S,9aS)-2-allyl-N-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxooctahydro-1H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide', '(6S,9aS)-N-Benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)-4,7-dioxo-2-(prop-2-en-1-yl)-octahydro-1H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide', 'E-7386', 'E-7386', '1799824-08-0']	725.381329	1.481850000000006	both	mcebio	pluskal_mce_1D1_E7_id
NEYKRKVLEWKOBI-UHFFFAOYSA-N	NEYKRKVLEWKOBI	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O	139755-85-4	['139755-85-4', 'Lodenafil', 'hydroxyhomosildenafil', 'Hydroxyhomo Sildenafil', 'CHEMBL53538', '80X7B1F6NW', '5-(2-Ethoxy-5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one', '5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one', 'UNII-80X7B1F6NW', 'C23H32N6O5S', 'Hydroxyhomosidenafil', 'LODENAFIL [WHO-DD]', 'SCHEMBL1058', 'SCHEMBL18416781', 'DTXSID60161161', 'BDBM50287550', 'MFCD00908400', 'AKOS030228062', '5-(2-Ethoxy-5-((4-(2-hydroxyethyl)-1-piperazinyl)sulfonyl)phenyl)-1,6-dihydro-1-Methyl-3-propyl-7H-pyrazolo(4,3-d)pyriMidin-7-one', '5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one', 'AS-75169', 'HY-123210', 'CS-0081887', 'FT-0669662', 'Hydroxyhomosildenafil 100 microg/mL in Acetonitrile', 'J-007310', '5-(2-ethoxy-5-(4-(2-hydroxyethyl)piperazin-1-ylsulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one', '5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-Ethoxy-5-[4-(2-hydroxy-ethyl)-piperazine-1-sulfonyl]-phenyl}-1-methyl-3-propyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ethoxy-5-[4-(2-hydroxyethyl)piperazinylsulphonyl]-phenyl}-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-pyrimidin-7-one', '139755-85-4', 'Lodenafil', '139755-85-4']	504.215489	0.4397200000000015	both	mcebio	pluskal_mce_1D1_E7_id
RSWFSOOHVWOZQI-UHFFFAOYSA-N	RSWFSOOHVWOZQI	CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2	CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2	ST-836	['ST-836', '1148156-63-1', 'N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine', '[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl](propyl)(4,5,6,7-tetrahydrobenzothiazol-6-yl)amine', 'N-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine', 'CS-0662', 'SCHEMBL1193415', 'DTXSID50654855', 'YVB15663', 'AKOS030526275', 'NCGC00378986-01', 'HY-15238', 'A907379', 'ST 836;ST836', '1415564-68-9', 'ST-836 (hydrochloride)', 'ST-836 hydrochloride', 'N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;hydrochloride', 'DTXSID10735351', 'HY-15238A', 'CS-0920', 'MS-28188', 'ST 836 hydrochloride;ST836 hydrochloride', 'F84863', 'A910806', 'N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine hydrochloride', 'N-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine--hydrogen chloride (1/1)', 'ST-836', 'ST-836 (hydrochloride)', '1415564-68-9']	414.245333	2.5907600000000004	positive	mcebio	pluskal_mce_1D1_E8_id
UIKDFTLKOKNUJP-UGDFAFBOSA-N	UIKDFTLKOKNUJP	CC12CCC3C(CCC4=CC(=O)C=CC43O)C1CCC2O	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43O)[C@@H]1CC[C@@H]2O	DHED	['DHED', '10beta,17beta-dihydroxyestra-1,4-dien-3-one', '549-02-0', 'Estradiol paraquinol', 'UR9WW8CA3J', 'UNII-UR9WW8CA3J', 'p-Estraquinol, 17beta-hydroxy-', '10|A,17|A-dihydroxyestra-1,4-dien-3-one', '(17beta)-10,17-Dihydroxyestra-1,4-dien-3-one', 'Estra-1,4-dien-3-one, 10,17-dihydroxy-, (17beta)-', '(8S,9S,10S,13S,14S,17S)-10,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one', 'SCHEMBL3888724', 'UIKDFTLKOKNUJP-UGDFAFBOSA-N', '1,4-Estradien-3-one, 10-.epsilon.-17-.beta.-dihydroxy-', 'DTXSID501337122', 'DHED, >=98% (HPLC)', 'AKOS040732235', '10,17-Dihydroxyestra-1,4-dien-3-one', 'MS-24122', '10b,17b-dihydroxyestra-1,4-dien-3-one', 'P-ESTRAQUINOL, 17.BETA.-HYDROXY-', '10,17-Dihydroxyestra-1,4-dien-3-one #', 'HY-128976', '10,17beta-Dihydroxy-estra-1,4-dien-3-one', 'CS-0102991', '10??,17??-dihydroxyestra-1,4-dien-3-one', '10.BETA.,17.BETA.-DIHYDROXYESTRA-1,4-DIEN-3-ONE', '(17.BETA.)-10,17-DIHYDROXYESTRA-1,4-DIEN-3-ONE', 'ESTRA-1,4-DIEN-3-ONE, 10,17-DIHYDROXY-, (17.BETA.)-', '10,17beta-Dihydroxy-1,4-estradiene-3-one', '10β,17β-dihydroxyestra-1,4-dien-3-one', 'DHED', '10β,17β-dihydroxyestra-1,4-dien-3-one', '549-02-0']	288.172545	2.3800000000000003	missing	mcebio	pluskal_mce_1D1_E8_id
LBOJYSIDWZQNJS-CVEARBPZSA-N	LBOJYSIDWZQNJS	CC12NC(Cc3ccccc31)c1ccccc12	C[C@]12N[C@H](Cc3ccccc31)c1ccccc12	DIZOCILPINE	['DIZOCILPINE', '77086-21-6', 'MK-801', 'Dizocilpine [INN]', 'MK 801', 'Lopac-M-107', 'Lopac-M-108', 'MK-801 (Dizocilpine)', 'Prestwick0_000109', '(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene', '7PY8KH681I', 'CHEMBL284237', 'CHEBI:34725', 'MK801', '(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene', 'Dizocilpina', 'Dizocilpinum', '(Rac)-Dizocilpine', '(Rac)-MK-801', 'Dizocilpinum [INN-Latin]', 'Dizocilpina [INN-Spanish]', 'UNII-7PY8KH681I', 'HSDB 7641', 'dizocilpine-(+)', '(+)MK-801', '(-)-MK801', '(+)-MK-801', '(+/-)-MK801', 'DIZOCILPINE [MI]', 'Prestwick1_000109', 'Prestwick2_000109', 'Prestwick3_000109', 'DIZOCILPINE [HSDB]', 'Biomol-NT_000210', 'Lopac0_000872', 'SCHEMBL34528', 'BSPBio_000098', 'DIZOCILPINE [WHO-DD]', 'SPBio_002037', 'BPBio1_000108', 'BPBio1_001272', 'GTPL2403', '10,11-Dihydro-5-methyl-5H-dibenzo[a,d]cyclohepten-5,10-imine.(MK-801)', 'DTXSID3048447', '(5S,10R)-(+)-5-methyl-10,11-dihydro-5Hdibenzo[a,d]cyclohepten-5,10-imine', '(5S,10S)-(+)-5-methyl-10,11-dihydro-5Hdibenzo[a,d]cyclohepten-5,10-imine', '1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene', '1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene', '1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene', 'CHEBI:132408', 'LBOJYSIDWZQNJS-CVEARBPZSA-N', 'HMS3267C15', '(+)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene', '(+/-) MK-8011-methyl-(9R,1R)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene', '(+/-)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene', '(-)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene', '(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.0^{2,7}.0^{10,15}]hexadeca-2(7),3,5,10(15),11,13-hexaene', '(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10(15),11,13-hexaene', '(Dizocilpine)1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene', '(MK-801)1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene', '1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene(MK-801)', 'CDA08621', 'EX-A1701', 'BDBM50030386', 'BDBM50344263', 'HY-15084B', 'PDSP1_000178', 'PDSP1_001281', 'PDSP2_000177', 'PDSP2_001265', 'AKOS026673945', 'AT27821', 'CCG-204954', 'SDCCGSBI-0050847.P002', 'NCGC00015627-01', 'NCGC00015627-02', 'NCGC00016935-04', 'NCGC00016935-05', 'NCGC00016935-06', 'NCGC00016935-19', 'NCGC00024876-02', 'AC-35306', 'TS-09284', 'CS-0020032', 'NS00076277', 'SW197022-4', 'Q4386371', 'BRD-K58930050-001-01-1', 'BRD-K58930050-050-03-4', '(+)-10,11-DIHYDRO-5-METHYL-5H-DIBENZO(A,D)CYCLOHEPTEN-5,10-IMINE', '5H-Dibenzo(a,d)cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S)-', '5H-DIBENZO(A,D)CYCLOHEPTEN-5,10-IMINE, 10,11-DIHYDRO-5-METHYL-, (+)-', '5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S,10R)-', '(1S)-1-methyl-16-azatetracyclo[7.6.1.0^{2,7}.0^{10,15}]hexadeca-2(7),3,5,10,12,14-hexaene; (2Z)-but-2-enedioate', '(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.0?,?.0??,??]hexadeca-2,4,6,10,12,14-hexaene', '1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene maleate((+)-MK801)', '5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S)-, (2Z)-2-butenedioate (1:1)', '77086-22-7', 'Dizocilpine (maleate)', 'DIZOCILPINE MALEATE', '(+)-MK 801 Maleate', '(+)-MK-801 hydrogen maleate', 'Dizocilpine hydrogen maleate', 'Dizocilpine maleate [USAN]', '(+)-MK 801 (Maleate)', '6LR8C1B66Q', 'DTXSID2045785', 'C16H15N.C4H4O4', '(+)-MK801', 'Dizocilpine maleate (USAN)', '(+)-10,11-Dihydro-5-methyl-5H-dibenzo(a,d)cyclohepten-5,10-imine maleate (1:1)', 'DTXCID0025785', '(5S,10R)-(+)-5-Methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imine maleate', '5H-Dibenzo(a,d)cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (+)-, (Z)-2-butenedioate (1:1)', '(-)-MK 801 Maleate', 'SR-01000075457', '121917-57-5', '(+)-MK801MALEATE', 'UNII-6LR8C1B66Q', 'NCGC00094136-01', 'Dizocilipine maleate', 'Prestwick_903', 'EINECS 278-614-5', '(+)MK-801 maleate', 'MLS000860084', 'SCHEMBL122777', 'CHEMBL344151', 'DIZOCILPINE MALEATE [MI]', 'EX-A566', '(+)-10,11-Dihydro-5-methyl-5H-dibenzo(a,d)cyclohepten-5,10-diyldiammonium maleate', '(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene maleate', 'CHEBI:176788', 'HMS1568E20', 'HMS2095E20', 'HMS2230A11', 'HMS3262P05', 'HMS3411H14', 'HMS3675H14', 'HMS3712E20', 'HMS3884B22', '(+/-)-mk-801 hydrogen maleate', 'BCP21811', 'DIZOCILPINE MALEATE [MART.]', 'Tox21_111251', 'Tox21_113059', 'Tox21_500872', 'HB0004', 'MFCD00082465', 's2876', 'AKOS024458698', 'BCP9000949', 'CCG-220109', 'CCG-222176', 'CS-1290', 'LP00872', '(+)-MK-801 hydrogen maleate, powder', 'NCGC00094196-01', 'NCGC00261557-01', 'AC-36528', 'AS-16649', 'BM162595', 'HY-15084', 'SMR000326942', 'EU-0100872', 'M-107', 'M3393', 'D03878', 'SR-01000597866', 'SR-01000075457-1', 'SR-01000075457-4', 'SR-01000075457-5', 'SR-01000597866-1', 'Q27265120', '(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene (2Z)-but-2-enedioate', '5H-Dibenzo[a,d]cyclohepten-5,10-imine,?10,11-dihydro-5-methyl-, (5S,10R)-, (2Z)-2-butenedioate?(1:1)', 'MK-801 (maleate)', 'DIZOCILPINE', 'Dizocilpine (maleate)', '77086-22-7']	221.120449	2.9316600000000017	positive	mcebio	pluskal_mce_1D1_E8_id
WDPYZTKOEFDTCU-WDJQFAPHSA-N	WDPYZTKOEFDTCU	CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	dexamethasone palmitate	['dexamethasone palmitate', '14899-36-6', 'Dexamethasone 21-palmitate', 'Dexamethasone palmitate [JAN]', 'Limethason', '601XWN7060', '[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate', 'Dexamethasone palmitate (JAN)', 'BRN 6031847', 'UNII-601XWN7060', 'Limethason (TN)', 'NOVA-63035', 'SCHEMBL93887', '9-Fluoro-11,17-dihydroxy-16-methyl-21-((1-oxohexadecyl)oxy)pregna-1,4-diene-3,20-dione (11beta,16alpha)-', 'DTXSID8022903', 'CHEBI:31471', 'NOVA63035', 's5184', 'AKOS040741625', 'DEXAMETHASONE PALMITATE [WHO-DD]', 'NCGC00522021-01', 'MS-30856', 'Palmitic acid, 21-ester with 9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-((1-oxohexadecyl)oxy)-, (11beta,16alpha)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, 21-palmitate', 'HY-128922', 'CS-0102469', 'D01615', 'Q27263139', '(11beta,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl hexadecanoate', '2-((8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl palmitate', '9-FLUORO-11,17-DIHYDROXY-16-METHYL-21-((1- OXOHEXADECYL)OXY)PREGNA-1,4-DIENE-3,20-DIONE (11.BETA.,16.ALPHA.)-', 'DEXAMETHASOME PALMITATE', 'DXP', 'dexamethasone palmitate', 'Dexamethasone palmitate', '14899-36-6']	630.429568	7.927900000000011	negative	mcebio	pluskal_mce_1D1_E8_id
KVLLHLWBPNCVNR-SKCUWOTOSA-N	KVLLHLWBPNCVNR	CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O	CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O	Capromorelin	['Capromorelin', '193273-66-4', 'Capimorelin', 'Capromorelin [INN]', 'CP-424,391', 'CP-424391', 'UNII-0MQ44VUN84', '0MQ44VUN84', 'CHEMBL113313', 'CP 424,391', 'DTXSID5057886', 'N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide', 'Cp 424391', 'CP-424391-18', '2-AMINO-N-((1R)-1-(((3AR)-3A-BENZYL-2,3,3A,4,6,7-HEXAHYDRO-2-METHYL-3-OXO-5H-PYRAZOLO(4,3-C)PYRIDIN-5-YL)CARBONYL)-2-(BENZYLOXY)ETHYL)-2-METHYLPROPIONAMIDE', 'PROPANAMIDE, 2-AMINO-N-(2-(2,3,3A,4,6,7-HEXAHYDRO-2-METHYL-3-OXO-3A-(PHENYLMETHYL)-5H-PYRAZOLO(4,3-C)PYRIDIN-5-YL)-2-OXO-1-((PHENYLMETHOXY)METHYL)ETHYL)-2-METHYL-, (R-(R*,R*))-', 'capromorelina', 'capromoreline', 'Elura', 'CAPROMORELINUM', 'CAPROMORELIN [MI]', 'SCHEMBL1147592', 'DTXCID6031673', 'CAPROMORELIN [GREEN BOOK]', 'EX-A2367', 'BDBM50083974', 'AKOS027326852', 'DB15205', 'AC-35748', 'HY-15242', 'CS-0003826', 'NS00123001', 'A880277', 'Q5036299', '2-amino-N-((R)-1-((R)-3a-benzyl-2-methyl-3-oxo-3a,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5(3H)-yl)-3-(benzyloxy)-1-oxopropan-2-yl)-2-methylpropanamide', '2-Amino-N-[(R)-2-((R)-3a-benzyl-2-methyl-3-oxo-2,3,3a,4,6,7-hexahydro-pyrazolo[4,3-c]pyridin-5-yl)-1-benzyloxymethyl-2-oxo-ethyl]-2-methyl-propionamide', 'N-[(2R)-1-[(3aR)-2-Methyl-3-oxo-3a-(phenylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-(phenylmethoxy)propan-2-yl]-2-amino-2-methylpropanamide', 'CP 424391-18', '193273-69-7', 'Capromorelin (Tartrate)', 'Capromorelin tartrate', 'Capromorelin tartrate [USAN]', '193273-69-7 (tartrate)', '4150VMF5EP', 'CP-424,391-18', 'Capromorelin tartrate (USAN)', '2-Amino-N-((1R)-1-(((3aR)-3a-benzyl-2,3,3a,4,6,7-hexahydro-2-methyl-3-oxo-5H-pyrazolo(4,3-c)pyridin-5-yl)carbonyl)-2-(benzyloxy)ethyl)-2-methylpropionamide L-(+)-tartrate (1:1)', '2-amino-N-((R)-1-((R)-3a-benzyl-2-methyl-3-oxo-2,3,3a,4,6,7-hexahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-(benzyloxy)-1-oxopropan-2-yl)-2-methylpropanamide (2R,3R)-2,3-dihydroxysuccinate', 'Capimorelin tartrate', 'UNII-4150VMF5EP', 'SCHEMBL3837824', 'CAPROMORELIN TARTRATE [MI]', 'N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;(2R,3R)-2,3-dihydroxybutanedioic acid', 'CS-6929', 'Capromorelin tartrate, >=98% (HPLC)', 'AC-35382', 'HY-15243', 'MS-30986', 'S0169', 'D03373', 'A934979', 'Q27258395', 'CP 424391-18CP 424391-18', '2-amino-N-((R)-1-((R)-3a-benzyl-2-methyl-3-oxo-3a,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5(3H)-yl)-3-(benzyloxy)-1-oxopropan-2-yl)-2-methylpropanamide (2R,3R)-2,3-dihydroxysuccinate', 'Propanamide, 2-amino-N-(2-(2,3,3a,4,6,7-hexahydro-2-methyl-3-oxo-3a-(phenyl-methyl)-5H-pyrazolo(4,3-c)pyridin-5-yl)oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl-,(R-(R*,R*))-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'PROPANAMIDE, 2-AMINO-N-(2-(2,3,3A,4,6,7-HEXAHYDRO-2-METHYL-3-OXO-3A-(PHENYLMETHYL)-5H-PYRAZOLO(4,3-C)PYRIDIN-5-YL)-2-OXO-1-((PHENYLMETHOXY)METHYL)ETHYL)-2-METHYL-, (R-(R*,R*))-, (R-(R*,R*))-2,3-DIHYDROXYBUTANEDIOATE (1:1)', 'Capromorelin', 'Capromorelin (Tartrate)', '193273-69-7']	505.268905	1.6052800000000014	both	mcebio	pluskal_mce_1D1_E8_id
GHFGJTVYMNRGBY-UHFFFAOYSA-N	GHFGJTVYMNRGBY	NCCc1cc(O)ccc1	NCCc1cc(O)ccc1	m-Tyramine	['m-Tyramine', '3-(2-AMINOETHYL)PHENOL', '588-05-6', '3-(2-Amino-ethyl)-phenol', '3-Tyramine', 'meta-Tyramine', '2-(3-HYDROXYPHENYL)ETHYLAMINE', '3-Hydroxyphenylethylamine', 'Metatyramine', '3-Hydroxyphenethylamine', 'm-Hydroxyphenethylamine', 'Phenol, 3-(2-aminoethyl)-', 'K1OA38R0EZ', 'Phenol, m-(2-aminoethyl)-', 'CHEMBL145584', 'CHEBI:89626', 'UNII-K1OA38R0EZ', 'Spectrum_001586', 'SpecPlus_000940', 'TYRAMINE, M-', 'Spectrum5_001880', '3-(2-aminoethyl)-phenol', 'Biomol-NT_000076', 'SCHEMBL43719', 'KBioSS_002066', 'DivK1c_007036', 'BPBio1_001396', 'METATYRAMINE HYDROCHLORIDE', 'KBio1_001980', 'KBio2_002066', 'KBio2_004634', 'KBio2_007202', 'DTXSID50207522', 'BCP26746', 'BDBM50020502', 'MFCD06654561', '2-(3-Hydroxy-phenyl)-ethyl-ammonium', 'AKOS000153827', 'SB37807', '3-(2-Amino-ethyl)-phenol, AldrichCPR', 'NCGC00163167-01', 'NCGC00163167-02', 'AS-35809', 'HY-113356', 'CS-0062283', 'FT-0632451', 'EN300-145171', 'Q6553277', 'BRD-K26842203-001-01-3', '3-(2-aminoethyl)phenol,hydrochloride', '38449-59-1', 'm-Tyramine (hydrobromide)', '3-(2-aminoethyl)phenol hydrobromide', 'm-Tyramine Hydrobromide', '3-(2-aminoethyl)phenol;hydrobromide', '3-(2-Aminoethyl)phenol HBr', '3-hydroxyphenethylamine hydrobromide', 'Phenol, 3-(2-aminoethyl)-, hydrobromide', 'SCHEMBL3284467', 'AKOS028114402', 'MS-23200', 'HY-128975', 'CS-0102983', 'EN300-59485', 'Z935140764', 'm-Tyramine', 'm-Tyramine (hydrobromide)', '38449-59-1']	137.084064	0.3762799999999998	positive	mcebio	pluskal_mce_1D1_E8_id
KQDRVXQXKZXMHP-LLVKDONJSA-N	KQDRVXQXKZXMHP	CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1	reparixin	['reparixin', 'repertaxin', '266359-83-5', 'DF 1681Y', '(R)-2-(4-isobutylphenyl)-N-(methylsulfonyl)propanamide', 'DF1681Y', 'Reparixin (Repertaxin)', 'DF-1681Y', 'CHEMBL191413', 'U604E1NB3K', 'DTXSID6046509', '266359-83-5 (free base)', 'Reparixin [INN]', '(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide', 'Repertaxin;DF 1681Y', 'Reparixin [USAN:INN]', 'UNII-U604E1NB3K', '(2R)-2-(4-(2-Methylpropyl)phenyl)-N-methylsulfonylpropanamide', '2-(4-isobutylphenyl)propionylmethanesulfonamide', 'Reparixin (USAN/INN)', 'REPARIXIN [USAN]', 'REPARIXIN [MART.]', 'REPARIXIN [WHO-DD]', 'GTPL8498', 'SCHEMBL1884299', 'DTXCID4026509', 'CHEBI:177765', 'BCP10635', 'EX-A2461', 'Tox21_112272', 'BDBM50169045', 'MFCD18633292', 's8640', 'AKOS027250779', 'CCG-267282', 'CS-1379', 'DB12614', 'Benzeneacetamide, alpha-methyl-4-(2-methylpropyl)-N-(methylsulfonyl)-, (alphaR)-', 'AC-32023', 'BS-16754', 'HY-15251', 'CAS-266359-83-5', 'NS00068145', 'D08984', 'Q27088533', '(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulonylpropanamide', 'N-[(R)-2-(4-Isobutyl-phenyl)-propionyl]-methanesulfonamide', 'Benzeneacetamide,  alpha-methyl-4-(2-methylpropyl)-N-(methylsulfonyl)- (alphaR)-', 'BENZENEACETAMIDE, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-N-(METHYLSULFONYL)-, (.ALPHA.R)-', '266359-93-7', 'Reparixin (L-lysine salt)', 'Reparixin L-lysine salt', 'Repertaxin L-lysine salt', 'Reparixin lysine', 'Reparixin lysine salt', '(2S)-2,6-diaminohexanoic acid;(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide', '4RZ9P05120', 'ReparixinL-lysine', 'CHEMBL1527147', 'UNII-4RZ9P05120', 'DTXSID80433019', '446024-42-6', 'CS-1380', 'HY-15252', 'MS-27624', '(?R)-?-Methyl-4-(2-methylpropyl)-N-(methylsulfonyl)benzeneacetamide L-Lysine salt', 'Lysine,compd. with(R)--methyl-4-(2-methylpropyl)-N-(methylsulfonyl)benzeneacetamide(1:1)', 'reparixin', 'Reparixin (L-lysine salt)', '266359-93-7']	283.124215	1.95498	negative	mcebio	pluskal_mce_1D1_E8_id
SUSXQEYPNDORDQ-UHFFFAOYSA-N	SUSXQEYPNDORDQ	C=CC(=O)Nc1c(F)ccc(NC(=O)c2cn(-c3ccccc3F)nc2)c1	C=CC(=O)Nc1c(F)ccc(NC(=O)c2cn(-c3ccccc3F)nc2)c1	1808714-73-9	['1808714-73-9', 'N-[4-fluoro-3-(prop-2-enamido)phenyl]-1-(2-fluorophenyl)-1H-pyrazole-4-carboxamide', 'EN6', 'N-(3-acrylamido-4-fluorophenyl)-1-(2-fluorophenyl)-1H-pyrazole-4-carboxamide', 'EN 6', 'EN-6', 'SCHEMBL21393135', 'C19H14F2N4O2', 'ABM-4739', 'EX-A3184', 'MFCD31665468', 's6650', 'ZB1625', 'AKOS037648810', 'AC-36359', 'BE171458', 'BS-15697', 'HY-128892', 'CS-0101924', 'D80862', 'EN300-1720461', 'Z1410267069', '1-(2-fluorophenyl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-4-carboxamide', '1808714-73-9', 'EN6', '1808714-73-9']	368.108482	2.5213600000000005	both	mcebio	pluskal_mce_1D1_E8_id
AJRGHIGYPXNABY-UHFFFAOYSA-N	AJRGHIGYPXNABY	COc1ccc(Cn2ccc3c2cc(C(=O)NO)cc3)cc1	COc1ccc(Cn2ccc3c2cc(C(=O)NO)cc3)cc1	PCI-34051	['PCI-34051', '950762-95-5', 'N-hydroxy-1-(4-methoxybenzyl)-1H-indole-6-carboxamide', 'PCI 34051', 'N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboxamide', 'PCI34051', 'PUI52VXV61', 'CHEMBL2170177', 'N-Hydroxy-1-[(4-methoxyphenyl)methyl]-1H-indole-6-carboxamide', '1H-Indole-6-carboxamide, N-hydroxy-1-((4-methoxyphenyl)methyl)-', '1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide', 'UNII-PUI52VXV61', 'AJRGHIGYPXNABY-UHFFFAOYSA-N', 'GKW', 'MLS006010285', 'SCHEMBL1608763', '1-(4-Methoxybenzyl)-N-hydroxy-1H-indole-6-carboxamide', 'CHEBI:94192', 'DTXSID10647187', 'EX-A930', 'HMS3655H09', 'HMS3747K15', 'BCP03674', 'BDBM50397360', 'HB1393', 'MFCD11114393', 's2012', 'AKOS024458273', 'BCP9001056', 'CCG-267430', 'CS-1277', 'SB17080', 'NCGC00345492-02', 'NCGC00345492-11', 'AC-33033', 'AS-70349', 'BP-25403', 'HY-15224', 'SMR004701355', 'BCP0726000160', 'FT-0673533', 'SW220150-1', 'F17362', 'BRD-K88742110-001-01-2', 'Q27165952', '1-[(4-methoxyphenyl)methyl]indole-6-carbohydroxamic acid', '1-(4-methoxy-phenylmethyl)-1H-indole-6-carboxylic acid hydroxyamide', 'N-Hydroxy-1-[(4-methoxyphenyl)methy l]-1H-indole-6-carboxamide', '1072027-64-5', 'DB-102705', 'PCI-34051', 'PCI-34051', '950762-95-5']	296.116092	1.81695	positive	mcebio	pluskal_mce_1D1_E8_id
XLIIRNOPGJTBJD-ROUUACIJSA-N	XLIIRNOPGJTBJD	CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1	CC(=O)c1cc2c(cc1)OC(C)(C)[C@@H](O)[C@H]2NC(=O)c1cc(Cl)c(F)cc1	Tonabersat	['Tonabersat', '175013-84-0', 'SB-220453', 'SB 220453', '2XD9773ZMN', 'N-((3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethylchroman-4-yl)-3-chloro-4-fluorobenzamide', 'Benzamide, N-[(3S,4S)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro-', 'USL-260', 'Tonabersat [INN:BAN]', 'N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide', 'UNII-2XD9773ZMN', 'TONABERSAT [INN]', '6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-2H-benzo(b)pyran-3-ol', 'TONABERSAT [WHO-DD]', 'CHEMBL318191', 'SCHEMBL5917016', 'Tonabersat, >=98% (HPLC)', 'DTXSID40169923', 'XLIIRNOPGJTBJD-ROUUACIJSA-N', 'MFCD00944458', 'AKOS015994581', 'CS-0676', 'DB06578', 'ES-0039', 'NCGC00379030-01', 'HY-15204', 'N-[(3S,4S)-6-Acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro-benzamide', 'SB220453', 'NS00069336', 'Q27255763', '(3S,4S)-6-Acetyl-4-(3-chloro-4-fluorobenzamido)-3,4-dihydro-2,2-dimethyl-3-hydroxy-2H-1-benzopyran', '(3S-cis)-N-(6-acetyl-3,4-dihydro-3-hydroxy-2,2 -(dimethyl-d6)-2H-1-benzopyran-4-yl)-3-chloro-4-fluorobenzamide', '2H-Benzo(b)pyran-3-ol, 6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-', 'N-[(3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3-chloro-4-fluorobenzamide', 'SB-220453;SB 220453;SB220453', 'Tonabersat', 'Tonabersat', '175013-84-0']	391.098664	3.058160000000001	both	mcebio	pluskal_mce_1D1_E8_id
JBSAZVIMJUOBNB-WUJWULDRSA-N	JBSAZVIMJUOBNB	COC(=O)C(c1ccccc1Cl)N1CCC2SC(=O)C=C2C1	COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1	clopidogrel thiolactone	['clopidogrel thiolactone', '2-oxoclopidogrel', '1147350-75-1', '2-oxo-clopidogrel', '(2S)-Methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)acetate', '(7S)-SR121683', 'SR-121683', 'J3.292.123J', '0IX303KU54', 'Methyl (2S)-(2-chlorophenyl)(2-oxo-2,6,7,7a-tetrahydrothieno(3,2-C)pyridin-5(4H)-yl)acetate', 'Methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno(3,2-C)pyridin-5-yl)acetate', '(2S)-Methyl 2-(2-chlorophenyl)-2-(2-oxo-7, 7a-dihydrothieno(3,2-C)pyridin-5(2H,4H,6H)-yl)-acetate', 'Thieno(3,2-C)pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-2,6,7,7a-tetrahydro-2-oxo-, methyl ester, (alphaS)-', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-2,6,7,7a-tetrahydro-2-oxo-, methyl ester, (alphaS)-', 'Methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-2,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate', 'methyl (2S)-2-(2-chlorophenyl)-2-{2-oxo-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-5-yl}acetate', 'UNII-0IX303KU54', '(2S)-methyl 2-(2-chlorophenyl)-2-(2-oxo-7, 7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)-acetate', 'Methyl (2S)-(2-chlorophenyl)(2-oxo-2,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'CHEMBL2042272', 'SCHEMBL10021031', 'DTXSID00718734', 'JBSAZVIMJUOBNB-WUJWULDRSA-N', 'XVB35075', 'AKOS016844921', 'CS-4888', 'NCGC00484086-01', '(alphaS)-alpha-(2,4,5,6,7,7a-Hexahydro-2-oxothieno(3,2-C)pyridine 5-yl)-2-chlorobenzeneacetic acid methyl ester', 'HY-15876', 'MS-25134', 'F85263', 'Q27236838', '(.ALPHA.S)-.ALPHA.-(2,4,5,6,7,7A-HEXAHYDRO-2-OXOTHIENO(3,2-C)PYRIDINE 5-YL)-2-CHLOROBENZENEACETIC ACID METHYL ESTER', '(2S)-Methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5 (2H,4H, 6H)-yl)-acetate', '(2S)-methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)-acetate', '(2S)-methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridine-5(2H,4H, 6H)-yl)-acetate', '(2S)-Methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3.2-c]pyridin-5 (2H,4H, 6H)-yl)-acetate', '(2S)-methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3.2-c]pyridin-5(2H, 4H, 6H)-yl)-acetate', '(2S)-methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3.2-c]pyridin-5(2H,4H,6H)-yl)-acetate', '(2S)-methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3.2-c]pyridine-5(2H, 4H, 6H)-yl)-acetate', '(2S)-methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3.2-c]pyridine-5(2H,4H,6H)-yl)-acetate', 'Methyl (alphaS)-alpha-(2-Chlorophenyl)-2,6,7,7a-tetrahydro-2-oxothieno[3,2-c]pyridine-5(4H)-acetate', 'THIENO(3,2-C)PYRIDINE-5(4H)-ACETIC ACID, .ALPHA.-(2-CHLOROPHENYL)-2,6,7,7A-TETRAHYDRO-2-OXO-, METHYL ESTER, (.ALPHA.S)-', 'clopidogrel thiolactone', 'Clopidogrel thiolactone', '1147350-75-1']	337.053942	2.7734900000000007	positive	mcebio	pluskal_mce_1D1_E9_id
MEOWKUXNVNJAMY-PZFKGGKESA-N	MEOWKUXNVNJAMY	CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O	CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O	GSK2838232	['GSK2838232', '1443460-91-0', 'GSK-2838232', '4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid', 'G9C7884M8M', 'GSK-8232', '28-Norlup-18-en-21-one, 3-(3-carboxy-3-methyl-1-oxobutoxy)-17-[(1R)-2-[[(4-chlorophenyl)methyl][2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-, (3b)-', 'MEOWKUXNVNJAMY-PZFKGGKESA-N', 'HIV-RT inhibitor 1', 'UNII-G9C7884M8M', 'CHEMBL4303141', 'SCHEMBL15038848', 'GTPL12680', 'BDBM271401', 'US10064873, Example 18', 'AKOS030526541', 'CS-5446', 'NCGC00537955-01', 'example 51 [WO2013090664A1]', 'HY-15884', 'MS-31499', 'F85360', '28-NORLUP-18-EN-21-ONE, 3-(3-CARBOXY-3-METHYL-1-OXOBUTOXY)-17-((1R)-2-(((4-CHLOROPHENYL)METHYL)(2-(DIMETHYLAMINO)ETHYL)AMINO)-1-HYDROXYETHYL)-, (3.BETA.)-', '28-Norlup-18-en-21-one, 3-(3-carboxy-3-methyl-1-oxobutoxy)-17-((1R)-2-(((4-chlorophenyl)methyl)(2-(dimethylamino)ethyl)amino)-1-hydroxyethyl)-, (3beta)-', '4- {[(1R,2R,5R,10S,13R,14R, 17S,19R)-5-[(1R)-2- {[(4- chlorophenyl)methyl][2- (dimethylamino)ethyl] amino}-1-hydroxyethyl]- 1,2,14,18,18- pentamethyl-7-oxo-8- (propan-2- yl)pentacyclo[11.8.0.0{circumflex over ()} {2,10}.0{circumflex over ()}{5,9}.0{circumflex over ()}{14,19}] henicos-8-en-17-yl]oxy}- 2,2-dimethyl-4- oxobutanoic acid', 'GSK2838232', 'GSK2838232', '1443460-91-0']	808.515716	9.403190000000002	positive	mcebio	pluskal_mce_1D1_E9_id
OVJUYQCJIFWMBI-UHFFFAOYSA-N	OVJUYQCJIFWMBI	O=C(O)c1c(S(=O)(=O)NCCCCN2C(=O)c3c4c(cccc4ccc3)C2=O)ccc(Cl)c1	O=C(O)c1c(S(=O)(=O)NCCCCN2C(=O)c3c4c(cccc4ccc3)C2=O)ccc(Cl)c1	Radioprotectin-1	['Radioprotectin-1', '1622006-09-0', '5-chloro-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid', 'CHEMBL3322514', '5-Chloro-2-[(4-(2,4-dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl)butyl)sulfamoyl]benzoic acid', '5-chloro-2-[(4-{2,4-dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl}butyl)sulfamoyl]benzoic acid', 'GTPL11316', 'BDBM50056344', 'AKOS040736546', 'MS-29051', 'HY-114380', 'CS-0084787', 'EN300-6763519', '2-[[4-(1,3-Dioxo-1,3-dihydro-2H-benzo[de]isoquinoline-2-yl)butyl]sulfamoyl]-5-chlorobenzoic acid', 'Radioprotectin-1', 'Radioprotectin-1', '1622006-09-0']	486.065235	2.8455400000000006	both	mcebio	pluskal_mce_1D1_E9_id
ZJRUTGDCLVIVRD-UHFFFAOYSA-N	ZJRUTGDCLVIVRD	O=C(O)COc1c(CO)cc(Cl)cc1	O=C(O)COc1c(CO)cc(Cl)cc1	Cloxyfonac	['Cloxyfonac', '6386-63-6', 'Clocxyfonac', '2-(4-Chloro-2-(hydroxymethyl)phenoxy)acetic acid', 'Cloxyfonac [ISO]', '2-[4-chloro-2-(hydroxymethyl)phenoxy]acetic acid', '[4-chloro-2-(hydroxymethyl)phenoxy]acetic acid', '(4-Chloro-2-hydroxymethylphenoxy)acetic acid', 'R7GUT47A0M', '(4-Chloro-2-(hydroxymethyl)phenoxy)acetic acid', 'RP 7194', 'EINECS 228-987-5', 'UNII-R7GUT47A0M', 'BRN 2562257', 'Acetic acid, [4-chloro-2-(hydroxymethyl)phenoxy]-', 'TRYLONE', 'ACETIC ACID, (4-CHLORO-2-HYDROXYMETHYLPHENOXY)-', 'MCPA TP2', 'CBKinase1_012399', 'CBKinase1_024799', 'MLS000099285', 'SCHEMBL121636', 'CHEMBL1479569', 'DTXSID00213294', 'HMS2478P22', 'BCP33324', 'MFCD01671830', 'AKOS000284357', 'CS-3313', 'AS-40134', 'HY-17527', 'SMR000073552', 'NS00035593', 'Cloxyfonac, PESTANAL(R), analytical standard', 'AH-487/41799833', 'BRD-K96893027-001-01-5', 'Q27287899', '(2-(HYDROXYMETHYL)-4-CHLOROPHENOXY)ACETIC ACID', 'ACETIC ACID, 2-(4-CHLORO-2-(HYDROXYMETHYL)PHENOXY)-', 'HCPA', 'STK513011', 'Cloxyfonac', 'Cloxyfonac', '6386-63-6']	216.018936	0.77858	negative	mcebio	pluskal_mce_1D1_E9_id
QANMHLXAZMSUEX-UHFFFAOYSA-N	QANMHLXAZMSUEX	c1coc(CNc2c3[nH]cnc3ncn2)c1	c1coc(CNc2c3[nH]cnc3ncn2)c1	kinetin	['kinetin', '525-79-1', '6-Furfurylaminopurine', '6-Furfuryladenine', '6-(Furfurylamino)purine', 'N6-Furfuryladenine', 'N-Furfuryladenine', 'Cytokinin', 'N-(furan-2-ylmethyl)-9H-purin-6-amine', 'N-(furan-2-ylmethyl)-7H-purin-6-amine', 'N6-(Furfurylamino)purine', 'Furfuryl(purin-6-yl)amine', 'Adenine, N-furfuryl-', '1H-PURIN-6-AMINE, N-(2-FURANYLMETHYL)-', 'N(sup 6)-Furfuryladenine', 'n(6)-furfuryladenine', '2-Furanmethanamine, N-1H-purin-6-yl-', 'N-(2-Furanylmethyl)-1H-purin-6-amine', 'Kinetin (6-Furfuryladenine)', 'NSC 23119', 'N-(2-Furylmethyl)-9H-purin-6-amine', '9H-Purin-6-amine, N-(2-furanylmethyl)-', 'MFCD00075757', 'NSC-23119', 'MLS000101228', 'CHEMBL228792', '6046-79-3', 'DTXSID9035175', 'CHEBI:27407', 'P39Y9652YJ', '6-Furfuryladenine;N6-Furfuryladenine', 'N-(2-furylmethyl)-1H-purin-6-amine', '6-[(Furan-2-ylmethyl)amino]-9H-purine', 'CAS-525-79-1', 'SMR000017633', 'Cytex', 'Kinetin (VAN)', 'Caswell No. 272D', 'N-(furan-2-ylmethyl)-1H-purin-6-amine', 'N(sup 6)-(Furfurylamino)purine', 'HSDB 7429', 'SR-01000622725', 'EINECS 208-382-2', 'EPA Pesticide Chemical Code 116801', 'Kinerase', 'UNII-P39Y9652YJ', '(2-furylmethyl)purin-6-ylamine', 'n-furfuryl-Adenine', 'H35', 'Prestwick_965', 'Spectrum_001064', '2uy5', 'Furan-2-ylmethyl-(9H-purin-6-yl)-amine', 'KINETIN [HSDB]', 'KINETIN [INCI]', 'Kinetin, 99.0%', 'KINETIN [MI]', 'N(Sup6)-Furfuryladenine', 'KINETIN [MART.]', 'Maybridge1_007141', 'Prestwick0_000659', 'Prestwick1_000659', 'Prestwick2_000659', 'Prestwick3_000659', 'Spectrum2_001364', 'Spectrum3_000610', 'Spectrum4_000820', 'Spectrum5_001599', 'KINETIN [WHO-DD]', 'cid_3830', 'N(6)-(furfurylamino)purine', 'Oprea1_761931', 'SCHEMBL15705', 'US9138393, Kinetin', 'US9144538, Kinetin', 'BSPBio_000697', 'BSPBio_002120', 'KBioGR_001339', 'KBioSS_001544', 'MLS006011916', 'DivK1c_000011', 'SPECTRUM1500764', 'SPBio_001288', 'SPBio_002618', 'BPBio1_000767', 'N(Sup6)-(Furfurylamino)purine', '6-Furfurylaminopurine (Kinetin)', 'DTXCID7015175', 'SCHEMBL23014706', 'BDBM39302', 'HMS500A13', 'HMS561M13', 'KBio1_000011', 'KBio2_001544', 'KBio2_004112', 'KBio2_006680', 'KBio3_001620', 'NINDS_000011', '6-((fur-2-ylmethyl)amino)purine', 'BDBM181147', 'HMS1570C19', 'HMS1921G18', 'HMS2097C19', 'HMS2231E12', 'HMS3369D11', 'HMS3651K18', 'HMS3714C19', 'Kinetin, >=99.0% (HPLC)', 'HY-N0160', 'NSC23119', 'TNP00302', 'Tox21_301214', 'AC2491', 'CCG-38842', 'GEO-04254', 's2316', '2-Furylmethyl-(7H-purin-6-yl)amine', 'N-1H-purin-6-yl-2-Furanmethanamine', 'AKOS000266263', 'AKOS008967503', 'AKOS025395637', 'N-(2-furylmethyl)-3h-purin-6-amine', 'AB02897', 'CCG-208509', 'CS-1567', 'DB11336', 'KS-5279', 'SDCCGMLS-0066627.P001', '2,3-Difluoro-4-hydroxyphenylboronicacid', 'IDI1_000011', 'N-(2-furanylmethyl)-7H-purin-6-amine', 'N-(2-furanylmethyl)-1h-purine-6 amine', 'NCGC00016488-01', 'NCGC00016488-02', 'NCGC00016488-03', 'NCGC00016488-04', 'NCGC00016488-05', 'NCGC00016488-06', 'NCGC00016488-07', 'NCGC00016488-08', 'NCGC00016488-09', 'NCGC00016488-10', 'NCGC00094553-01', 'NCGC00094553-02', 'NCGC00094553-03', 'NCGC00094553-04', 'NCGC00094553-05', 'NCGC00094553-06', 'NCGC00255418-01', 'AC-11023', 'Furan-2-ylmethyl-(9H-purin-6-yl)-amin', 'Kinetin, Vetec(TM) reagent grade, 99%', 'N-(2-Furylmethyl)-9H-purin-6-amine #', 'SMR003472578', 'SY010745', 'furan-2-yl-methyl-(7H-purin-6-yl)-amine', 'N-[(furan-2-yl)methyl]-7H-purin-6-amine', 'AB00052172', 'FT-0620816', 'K0009', 'N-(2-furylmethyl)-N-(9H-purin-6-yl)amine', 'NS00013804', 'SW197051-3', 'C08272', 'EN300-378089', 'K-4000', 'Kinetin, plant cell culture tested, crystalline', 'AB00052172-13', 'A829154', 'SR-01000637138', 'N-[(FURAN-2-YL)METHYL]-9H-PURIN-6-AMINE', 'Q2251215', 'SR-01000622725-3', 'SR-01000622725-4', 'SR-01000637138-1', 'SR-01000637138-2', 'BRD-K65667145-001-05-8', 'BRD-K65667145-001-07-4', 'F0578-0087', 'Z372953774', 'Kinetin, BioReagent, plant cell culture tested, amorphous powder', 'Plant cell culture grade,  inverted exclamation markY99.0% (HPLC)', 'ALBB-020727', 'STK944589', 'N-(3-isopropoxypropyl)-3-[(3-methylbenzoyl)amino]-1H-indole-2-carboxamide', '6-Furfuryladenine; N6-Furfuryladenine', 'kinetin', 'Kinetin', '525-79-1']	215.08071	0.6942599999999999	both	mcebio	pluskal_mce_1D1_E9_id
PGFKZUOYIFDMQJ-UHFFFAOYSA-N	PGFKZUOYIFDMQJ	COc1c(O)c(=O)n2c3ccccc3c3c2c1ncc3	COc1c(O)c(=O)n2c3ccccc3c3c2c1ncc3	Nigakinone	['Nigakinone', '18110-86-6', '5-Hydroxy-4-methoxycanthin-6-one', '4-Methoxy-5-hydroxycanthin-6-one', 'CHEBI:81365', '6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-hydroxy-4-methoxy-', 'J7E73434D2', '6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-hydroxy-4-methoxy-', 'UNII-J7E73434D2', 'MLS000574953', 'SCHEMBL5664418', 'CHEMBL1594741', 'PGFKZUOYIFDMQJ-UHFFFAOYSA-N', 'HMS2269C08', 'HY-N2128', '5-Hydroxy-4-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one', '3-hydroxy-4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one', 'AC-34395', 'MS-23755', 'SMR001215932', '1ST168581', 'CS-0018679', 'FT-0701509', 'C17879', 'E80697', 'Q27155302', '4-methoxy-1,6-diazatetracyclo[7.6.1.0^{5,16.0^{10,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione', 'KUMUJIAN B', 'Nigakinone', 'Nigakinone', '18110-86-6']	266.069142	1.05692	positive	mcebio	pluskal_mce_1D1_E9_id
CIAXXTSXVCLEJK-JOEVVYSCSA-N	CIAXXTSXVCLEJK	CC1OC(Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O	Rhodionin	['Rhodionin', '85571-15-9', '889FQ29409', 'UNII-889FQ29409', 'Herbacetin 7-o-alpha-L-rhamnopyranoside', 'Herbacetin 7-O-rhamnopyranoside', 'CHEMBL4097344', 'HY-N0241', 'MFCD13195580', 'AKOS030530360', '4H-1-Benzopyran-4-one, 7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-', 'AC-34095', 'MS-28116', 'CS-0008273', 'RhodioninHerbacetin 7-O-alpha-rhamnopyranoside', 'HERBACETIN 7-O-.ALPHA.-L-RHAMNOPYRANOSIDE', 'Q-100861', '4H-1-BENZOPYRAN-4-ONE, 7-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-3,5,8-TRIHYDROXY-2-(4-HYDROXYPHENYL)-', 'Rhodionin', 'Rhodionin', '85571-15-9']	448.100561	-1.7319000000000009	both	mcebio	pluskal_mce_1D1_E9_id
KXSFECAJUBPPFE-UHFFFAOYSA-N	KXSFECAJUBPPFE	c1csc(-c2ccc(-c3cccs3)s2)c1	c1csc(-c2ccc(-c3cccs3)s2)c1	2,2':5',2''-Terthiophene	"[""2,2':5',2''-Terthiophene"", '1081-34-1', 'alpha-Terthienyl', 'alpha-Terthiophene', ""2,2',5',2''-Terthienyl"", '2,5-bis(2-thienyl)thiophene', '2,5-dithiophen-2-ylthiophene', 'Trithiophene', 'MFCD00012167', '.alpha.-Terthienyl', ""2,2'-5',2''-Terthiophene"", '2,2:5,2-Terthiophene', ""5-(thiophen-2-yl)-2,2'-bithiophene"", '0P77RAU2RR', ""2,2':5'2''-Terthiophene"", 'DTXSID2041206', 'CHEBI:10335', '2,5-Di(2-thienyl)thiophene', 'a-terthienyl', ""2,2':5',2''-Terthiophene (purified by sublimation)"", ""2,2':5',2-Terthienyl"", 'C12H8S3', 'UNII-0P77RAU2RR', '.a.-Terthienyl', '2,5-bis(thiophen-2-yl)thiophene', 'I+/--Terthienyl', '.alpha.-Terthiophene', 'Maybridge1_007704', 'TERTHIENYL, ALPHA-', '2,5-dithiophen-2-ylthiophen', 'BIDD:GT0270', 'CHEMBL90017', 'SCHEMBL147274', '2,2\':5\',2""-Terthiophene', 'MEGxp0_001543', 'SCHEMBL7035120', 'SCHEMBL7035123', ""2,2':5',2''-Terthienyl"", 'DTXCID0021206', 'HMS563G04', '.ALPHA.-TERTHIENYL [MI]', ""2,2' :5'-2''-Terthiophene"", 'HY-N2048', 'Tox21_300648', 'CCG-45845', 'GEO-02224', 'AKOS005257658', ""2,2'-Bithiophene, 5-(2-thienyl)-"", 'AC-4934', 'AM84334', 'CS-W019822', 'DS-1915', 'SB66306', ""2,2':5',2''-Terthiophene, 99%"", 'NCGC00248126-01', 'NCGC00254556-01', 'SY021551', 'CAS-1081-34-1', 'FT-0609135', 'NS00073939', 'S4982', 'T1196', 'alpha-Terthienyl, 2,5-Di(2-thienyl)thiophene', 'C08460', ""alpha-Terthienyl (2,2',5',2''-Terthiophene)"", ""2,2':5',2''-Terthiophene, (=alpha-Terthienyl)"", 'Q3491255', 'SR-01000635590-1', 'W-200083', 'BRD-K90438232-001-01-6', '2,2 inverted exclamation mark :5 inverted exclamation mark ,2 inverted exclamation mark  inverted exclamation mark -Terthiophene', '2,2 inverted exclamation marka:5 inverted exclamation marka,2 inverted exclamation marka inverted exclamation marka-Terthiophene', '99611-76-4', 'InChI=1/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8', '2,2 :5-2-Terthiophene', ""2,2\\':5\\',2\\'\\'-terthiophene"", 'α-\u200bTerthiophene; α-Terthienyl; Trithiophene', ""2,2':5',2''-Terthiophene"", ""2,2':5',2''-Terthiophene"", '1081-34-1']"	247.978813	4.445060000000002	missing	mcebio	pluskal_mce_1D1_E9_id
FINHMKGKINIASC-UHFFFAOYSA-N	FINHMKGKINIASC	Cc1c(C)nc(C)c(C)n1	Cc1c(C)nc(C)c(C)n1	2,3,5,6-Tetramethylpyrazine	['2,3,5,6-Tetramethylpyrazine', 'TETRAMETHYLPYRAZINE', '1124-11-4', 'Ligustrazine', 'Pyrazine, tetramethyl-', 'Bs factor', 'Tetrapyrazine', 'Tetramethylpyrazin', 'Chuanxiongzine', 'Liqustrazine', 'Ligustizine', '2,3,5,6-Tetramethyl pyrazine', 'chuanxingzine', 'FEMA No. 3237', '2,3,5,6,-Tetramethyl-1,4-pyrazine', 'MFCD00006146', 'V80F4IA5XG', 'MLS000069594', 'DTXSID6047070', 'FEMA 3237', 'Pyrazine, 2,3,5,6-tetramethyl-', 'NSC-36080', 'NSC-46451', 'SMR000059042', '2,5,6-Tetramethylpyrazine', 'TMPZ', 'EINECS 214-391-2', 'NSC 36080', 'NSC 46451', 'UNII-V80F4IA5XG', '2,3,5,6-Tetramethylpyrazine (natural)', 'Ligustrazin', 'CHUANXIONGQIN', 'Opera_ID_849', 'TMP?', 'SCHEMBL77624', 'LIGUSTRAZINE [WHO-DD]', 'CHEMBL303697', '2,3,5,6-Tetramethyl-pyrazine', 'DTXCID4027070', 'FINHMKGKINIASC-UHFFFAOYSA-', 'CHEBI:133246', 'Pyrazine, 2,3,5,6-tetramethyl', 'HMS2235K03', 'HMS3371J08', 'HY-N0264', 'NSC36080', 'NSC46451', 'Tox21_302313', 's3956', '2,3,5,6-Tetramethylpyrazine, 98%', 'AKOS003398567', 'CCG-207974', 'CS-W023183', 'NCGC00247063-01', 'NCGC00256097-01', 'AC-10515', 'AC-34076', 'AS-13206', 'SY011353', 'CAS-1124-11-4', '2,3,5,6-TETRAMETHYLPYRAZINE [FCC]', 'AM20070299', 'FT-0609443', 'NS00013238', 'T0972', '2,3,5,6-TETRAMETHYLPYRAZINE [FHFI]', '2,3,5,6-Tetramethylpyrazine, >=98%, FG', 'EN300-113945', 'F11202', '2,3,5,6-Tetramethylpyrazine, analytical standard', 'A802574', 'AC-907/25014219', 'Q-100069', '2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG', 'Q11319317', 'Z1741976694', '2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%', 'InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3', 'Nat.2,3,5,6-Tetramethylpyrazine', 'BBL012277', 'STL163591', 'DB-003786', '2,3,5,6-Tetramethylpyrazine', 'Tetramethylpyrazine', '1124-11-4']	136.100048	1.49144	missing	mcebio	pluskal_mce_1D1_E9_id
RCINICONZNJXQF-LYTKHFMESA-N	RCINICONZNJXQF	CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	7-Epitaxol	['7-Epitaxol', '7-epi-Taxol', '105454-04-4', '7-Epipaclitaxel', '7-epi-Paclitaxel', 'Epitaxol', '[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', 'VRA3UAZ8BL', 'CHEMBL503883', 'RCINICONZNJXQF-LYTKHFMESA-N', 'DTXSID201318105', 'HY-N0227', 'MFCD07783713', 's9265', 'AKOS016007864', 'CCG-270531', 'AC-30911', 'AS-56280', 'PD043993', 'CS-0008270', 'A11863', 'A896003', 'J-001425', '(2aR,4R,4aS,6R,9S,11S,12S,12bS)-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-,     (2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-    2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-     (2aalpha,4alpha,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha))-', '7-Epi Paclitaxel', '7-Epitaxol', '7-epi-Taxol', '105454-04-4']	853.330955	3.571570000000004	both	mcebio	pluskal_mce_1D1_E10_id
OCZZCFAOOWZSRX-LRHLXKJSSA-N	OCZZCFAOOWZSRX	COc1ccc(-c2c(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)c(=O)c3c(o2)c(CC=C(C)C)c(OC2OC(CO)C(O)C(O)C2O)cc3O)cc1	COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1	Epimedin B	['Epimedin B', 'Epmedin B', '110623-73-9', '3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'Epimedin-B', 'SCHEMBL3674180', 'DTXSID40149341', 'CHEBI:169048', 'EX-A6792', 'HY-N0259', 's9268', 'AKOS016002028', 'AC-6040', 'CCG-270501', 'CS-3677', 'MS-31497', 'NS00014974', 'A894871', 'Q-100061', '3-(((2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '3-[(6-Deoxy-2-O-beta-D-xylopyranosyl-alpha-L-mannopyranosyloxy)]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxy-phenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one', '4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-beta-D-xylopyranosyl-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-', 'Epimedin B', 'Epimedin B', '110623-73-9']	808.278979	-3.281699999999991	both	mcebio	pluskal_mce_1D1_E10_id
DBMJZOMNXBSRED-OQLLNIDSSA-N	DBMJZOMNXBSRED	CC(C)=CCCC(C)=CCOc1c2ccc(=O)oc2cc2c1cco2	CC(C)=CCC/C(C)=C/COc1c2ccc(=O)oc2cc2c1cco2	Bergamottin	['Bergamottin', '7380-40-7', 'Bergamotine', 'Bergaptin', '5-Geranoxypsoralen', 'Bergamotin', '5-Geranyloxypsoralen', 'Bergomottin', '4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one', 'UNII-JMU611YFRB', 'JMU611YFRB', 'CCRIS 8085', 'CHEMBL1078442', 'CHEBI:70476', 'DTXSID50897528', 'MFCD00017409', '7H-furo(3,2-g)(1)benzopyran-7-one, 4-(((2E)-3,7-dimethyl-2,6-octadien-1-yl)oxy)-', '4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one', '4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one', '7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-', 'Bergaptol geranyl ether', '4-(((2E)-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one', '4-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one', '7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-', 'BERGAMOTTIN [MI]', 'SCHEMBL569529', 'SCHEMBL7183139', 'Bergamottin, analytical standard', 'DTXCID601326883', '482-46-2', 'HY-N2194', 'TNP00285', 'BDBM50310823', 'NSC710599', 'AKOS000277132', 'NSC-710599', '5-Geranoxypsoralen;Bergamotine;Bergaptin', 'NCGC00017345-01', 'NCGC00161832-01', 'AC-34220', '1ST175219', 'B3943', 'CS-0019502', 'C22152', 'Q568006', '(E)-4-(3,7-dimethylocta-2,6-dienyloxy)-7H-furo[3,2-g]chromen-7-one', '4-([(2E)-3,7-dimethyl-2,6-octadienyl]oxy)-7h-furo[3,2-g]chromen-7-one', 'A16907', '5-Geranoxypsoralen; Bergamotine; Bergaptin', 'Bergamottin', 'Bergamottin', '7380-40-7']	338.151809	5.191340000000005	positive	mcebio	pluskal_mce_1D1_E10_id
IQIOLCJHRZWOLS-XOBRGWDASA-N	IQIOLCJHRZWOLS	CCC(C)C(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	Fmoc-N-Me-Ile-OH	['Fmoc-N-Me-Ile-OH', '138775-22-1', 'Fmoc-N-methyl-L-isoleucine', 'Fmoc-N-Me-lle-OH', 'N-Fmoc-N-methyl-L-isoleucine', '(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoic acid', 'L-Isoleucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-', 'N-alpha-(9-Fluorenylmethyloxycarbonyl)-N-alpha-methyl-L-isoleucine', '(2S,3S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-methylpentanoic acid', 'N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N-methyl-L-isoleucine', 'N-{[(9H-Fluoren-9-yl)methoxy]carbonyl}-N-methyl-L-isoleucine', 'MFCD00153389', '(2S,3S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-3-methylpentanoic acid', 'Fmoc-MeIle-OH', 'Fmoc-L-MeIle-OH', 'SCHEMBL1740175', 'DTXSID70572729', 'AKOS015909927', 'AM81859', 'CS-W008555', 'HY-W008555', 'DS-15025', 'F1129', 'F12341', 'M03363', 'EN300-1662995', 'A807437', 'J-007174', 'Fmoc-N-Me-Ile-OH, >=98% (sum of enantiomers, HPLC)', 'S-138775-22-1', 'N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-isoleucine', '(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methyl-pentanoic acid', '(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methyl-pentanoic acid;N-Fmoc-N-methyl-L-isoleucine', 'Fmoc-N-Methyl-Ile-OH', 'DB-038073', '(2S,3S)-2-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL](METHYL)AMINO}-3-METHYLPENTANOIC ACID', 'Fmoc-N-Me-Ile-OH', 'Fmoc-N-Me-Ile-OH', '138775-22-1']	367.178358	3.8771600000000026	positive	mcebio	pluskal_mce_1D1_E10_id
DKMFBWQBDIGMHM-UHFFFAOYSA-N	DKMFBWQBDIGMHM	CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1	CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1	MELPERONE	"['MELPERONE', '3575-80-2', '1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one', 'Metylperon', 'Bunil', 'melperon', 'Methylperone', 'FLUBUPERONE', ""4'-Fluoro-4-(4-methylpiperidino)butyrophenone"", 'FG 5111', 'J8WA3K39B7', 'Metylperonum', 'DTXSID0023298', 'Melperone (INN)', 'FG-5111', 'NCGC00167744-01', 'MELPERONE [INN]', 'DTXCID603298', 'C16H22FNO', 'Melperonum', 'Melperona', 'Melperonum [INN-Latin]', 'Melperona [INN-Spanish]', 'Melperone [INN:BAN:DCF]', 'CAS-3575-80-2', 'UNII-J8WA3K39B7', 'Bunil (TN)', '1-(4-Fluorophenyl)-4-(4-methyl-1-piperidinyl)-1-butanone', 'MELPERONE [MI]', ""4'-Fluor-4-(4-methylpiperidino)butyrophenon"", 'EC 609-173-2', 'MELPERONE [WHO-DD]', 'SCHEMBL146287', 'CHEMBL1531134', 'BDBM81771', 'CHEBI:93626', 'Melperone 1.0 mg/ml in Methanol', 'HY-B2169', 'Tox21_112583', 'MFCD00867737', 'NSC_15387', 'PDSP1_000849', 'PDSP2_000836', 'AKOS005899956', 'Tox21_112583_1', 'AB90931', 'DB09224', 'MRF-0000450', 'NCGC00167744-02', 'LS-14514', 'CAS_3575-80-2', 'CS-0020914', 'FT-0670987', 'M2622', 'NS00002747', 'D07309', 'E84508', 'EN300-186797', 'A929274', 'L000772', 'Q415972', 'BRD-K92984783-003-01-6', 'BRD-K92984783-003-02-4', 'Z138288808', 'MELPERONE', 'Melperone', '3575-80-2']"	263.168543	3.465790000000003	positive	mcebio	pluskal_mce_1D1_E10_id
VJILEYKNALCDDV-OIISXLGYSA-N	VJILEYKNALCDDV	CC1(C(=O)O)CCCC2(C)c3c(ccc(O)c3)CCC12	C[C@]1(C(=O)O)CCC[C@]2(C)c3c(ccc(O)c3)CC[C@@H]12	Podocarpic acid	['Podocarpic acid', '5947-49-9', '12-hydroxypodocarpa-8,11,13-trien-16-oic acid', '(1S,4AS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid', 'CHEBI:8277', 'CHEMBL421115', '(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid', '7K80G5Z96Y', '(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid', '1-Phenanthrenecarboxylic acid,1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethyl-,(1S,4aS,10aR)-', 'EINECS 227-706-3', 'NSC 231784', 'Podocarpicacid', 'UNII-7K80G5Z96Y', 'Podocaric Acid', 'podo-carpic acid', 'NSC-231784', 'Podocarpic acid, 98%', 'TimTec1_001673', 'PODOCARPIC ACID [MI]', '1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethyl-, (1S-(1alpha,4aalpha,10abeta))-', 'SCHEMBL160062', 'MEGxp0_001903', 'ACon0_000057', 'ACon1_002112', 'DTXSID30878214', 'HMS1538M01', 'Podocarpa-8,11,13-trien-16-oic acid, 12-hydroxy- (VAN)', 'HY-N2318', 'BDBM50167696', 'MFCD00074825', 'AKOS015893995', 'CCG-208490', 'CS-6114', 'LMPR0104120002', 'NCGC00142360-01', 'NCGC00142360-02', 'NCGC00142360-03', '(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,9,10,10a,4a-octahydrophenanthren ecarboxylic acid', 'MS-23898', 'NS00047429', 'C09171', 'F85483', 'BRD-K22269939-001-01-4', 'BRD-K22269939-001-02-2', 'Q27108028', 'Podocarpic acid', 'Podocarpic acid', '5947-49-9']	274.156895	2.9152700000000014	missing	mcebio	pluskal_mce_1D1_E10_id
DLAQYOHJZUTWDJ-SFTDATJTSA-N	DLAQYOHJZUTWDJ	Cc1cc(=O)oc2c1ccc(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c2	Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2	Boc-Leu-Gly-Arg-AMC	['Boc-Leu-Gly-Arg-AMC', 'Boc-Leu-Gly-Arg-Mca', '65147-09-3', 'tert-butyl N-[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate', 'HY-P2237', 'AKOS040764220', 'MS-30623', 'Boc-Leu-Gly-Arg-4-methyl-coumaryl-7-amide', 'CS-0114663', 'tert-butyl ((S)-1-((2-(((S)-5-guanidino-1-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-1-oxopentan-2-yl)amino)-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate', 'tert-butyl (S)-1-(2-((S)-5-guanidino-1-(4-methyl-2-oxo-2H-chromen-7-ylamino)-1-oxopentan-2-ylamino)-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylcarbamate', 'Boc-LGR-MCA', 'Boc-Leu-Gly-Arg-AMC', 'Boc-Leu-Gly-Arg-AMC', '65147-09-3']	601.322397	1.670070000000003	both	mcebio	pluskal_mce_1D1_E10_id
DJOJDHGQRNZXQQ-AWEZNQCLSA-N	DJOJDHGQRNZXQQ	COc1cc(O)c2C(=O)CC(c3ccc(O)cc3)Oc2c1	COc1cc(O)c2C(=O)C[C@@H](c3ccc(O)cc3)Oc2c1	Sakuranetin	"['Sakuranetin', '2957-21-3', '(2S)-sakuranetin', '(S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one', ""4',5-Dihydroxy-7-methoxyflavanone"", 'Naringenin 7-methyl ether', '7-O-Methylnaringenin', ""5,4'-Dihydroxy-7-methoxyflavanone"", '4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, (2S)-', 'CHEMBL448297', ""(S)-(-)-4',5-dihydroxy-7-methoxyflavanone"", 'CHEBI:28927', '(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one', '5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one', '3O38P61299', '4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, (S)-', 'UNII-3O38P61299', 'EINECS 220-980-5', 'NSC 407228', 'SAKURANETIN [MI]', 'GTPL412', 'SCHEMBL555542', ""Flavanone, 4',5-dihydroxy-7-methoxy-, (S)-(-)-"", 'Sakuranetin, analytical standard', '3d04', 'HY-N3006', ""5,4''-dihydroxy-7-methoxyflavanone"", 'BDBM50312648', 'LMPK12140571', 'AKOS027321114', 'DB08517', ""(2S)-4',5-dihydroxy-7-methoxyflavanone"", 'AS-79385', 'CS-0022916', ""(2S)-5,4'-dihydroxy-7-methoxyflavan-4-one"", 'C09833', 'Q3459689', '(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one', '(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one', '(2S)--5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one', '(S)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one', 'Sakuranetin', 'Sakuranetin', '2957-21-3']"	286.084124	0.8538399999999999	both	mcebio	pluskal_mce_1D1_E10_id
REJLGAUYTKNVJM-SGXCCWNXSA-N	REJLGAUYTKNVJM	CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Tomatine	"['Tomatine', 'Lycopersicin', 'alpha-Tomatine', ""A''-Tomatidine"", '17406-45-0', 'Tomatin', 'CHEBI:9630', 'Tomatidine, glycoside', 'DTXSID5040413', 'beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-', '31U6547O08', '(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside', '.alpha.-Tomatine', '(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside', 'HSDB 3558', 'NSC 9223', 'EINECS 241-429-5', 'NSC 234440', 'BRN 0078250', 'NSC-9223', 'AI3-17141', 'NSC-234440', 'UNII-31U6547O08', '(3beta,5alpha,25S)-spirosolan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside', 'Tomatine from Tomato', 'Tomatine; Lycopersicin', 'TOMATINE [HSDB]', 'TOMATINE [MI]', '(3beta,5alpha,22beta,25S)-Spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl)-(1-3))-O-(beta-D-glucopyranosyl-(1-4)-beta-D-Galactopyranoside', '4-27-00-01954 (Beilstein Handbook Reference)', 'beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-', 'SCHEMBL239168', 'CHEMBL525778', 'DTXCID3020413', 'REJLGAUYTKNVJM-SGXCCWNXSA-N', 'HY-N2166', 'Tox21_111530', 'BDBM50480249', 'LMST01150015', 's9444', 'AKOS040756083', 'CCG-270615', 'beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-', 'MS-31885', 'CAS-17406-45-0', 'CS-0019466', 'NS00025717', 'T3636', 'Q288051', '(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside', 'MFCD00016888', 'α-Tomatine; Lycopersicin; Tomatin', 'Tomatine', 'Tomatine', '17406-45-0']"	1033.545759	-2.6972999999999807	both	mcebio	pluskal_mce_1D1_E10_id
JBFNEVNUGGFPBQ-DDMCRLCFSA-N	JBFNEVNUGGFPBQ	CC(=O)NC(C(=O)NC(CO)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O	CC(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O	SPR-741	['SPR-741', '1179330-52-9', 'SPR741', 'SPR741 (NAB741)', 'NAB741 (acetate)', 'NAB741', 'CHEMBL1631770', 'SCHEMBL21116156', 'EX-A4067', 'HY-P1649', 'CS-0079940', 'SPR741 (acetate)', 'NAB741 acetate', 'HY-P1649B', 'CS-0109428', 'SPR741 acetate (1179330-52-9 free base)', 'SPR-741', 'SPR741 (acetate)', None]	991.545079	-7.076210000000029	negative	mcebio	pluskal_mce_1D1_E10_id
VFPFQHQNJCMNBZ-UHFFFAOYSA-N	VFPFQHQNJCMNBZ	CCOC(=O)c1cc(O)c(O)c(O)c1	CCOC(=O)c1cc(O)c(O)c(O)c1	ETHYL GALLATE	['ETHYL GALLATE', '831-61-8', 'Ethyl 3,4,5-trihydroxybenzoate', 'Gallic acid ethyl ester', 'Phyllemblin', 'Nipagallin A', 'Ethylgallate', 'Progallin A', 'Nipa No. 48', 'Gallic acid, ethyl ester', 'Benzoic acid, 3,4,5-trihydroxy-, ethyl ester', 'NIPA 48', '3,4,5-Trihydroxybenzoic acid ethyl ester', 'Ethylester kyseliny gallove', 'NSC 402626', '235I6UDD3L', 'CHEMBL453196', 'CHEBI:87247', 'MFCD00016430', 'NSC402626', 'NSC-402626', 'Ethyl-3,4,5-trihydroxybenzoate', 'Ethylester kyseliny gallove [Czech]', 'EINECS 212-608-5', 'BRN 2116014', 'UNII-235I6UDD3L', 'Gallic acid-ethyl ester', 'Ethyl Gallate(Ethyl 3,4,5-Trihydroxybenzoate)', 'SCHEMBL39599', 'Ethyl 3,5-trihydroxybenzoate', 'ETHYL GALLATE [INCI]', 'Ethyl-3,5-trihydroxybenzoate', 'ETHYL GALLATE [MART.]', 'DTXSID2061195', 'BCP15872', 'HY-N0525', 'BDBM50244948', 'ethyl 3,4,5-tris(oxidanyl)benzoate', 's5550', 'AKOS015838687', '3,5-Trihydroxybenzoic acid ethyl ester', 'CCG-266568', 'AC-11363', 'AC-34482', 'DS-17928', 'E313', 'SY033133', '3,4,5-Trihydroxy-benzoic acid ethyl ester', 'Benzoic acid,4,5-trihydroxy-, ethyl ester', 'CS-0009060', 'E0854', 'FT-0626594', 'G0016', 'NS00020124', 'Ethyl gallate, antioxidant, >=96.0% (HPLC)', 'EN300-8620672', 'A840515', 'Q-100846', 'Q4532976', '2-([(4-CHLOROPHENYL)SULFONYL]AMINO)PROPANOICACID', 'F1905-7042', 'Z1255434814', '6359F896-3057-40AA-81CD-5734DCE29C20', 'STL303724', 'ANGC-831-61-8', 'DB-056687', 'ETHYL GALLATE', 'Ethyl gallate', '831-61-8']	198.052823	-0.46184	negative	mcebio	pluskal_mce_1D1_E11_id
IXVMHGVQKLDRKH-QHBHMFGVSA-N	IXVMHGVQKLDRKH	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	EPIBRASSINOLIDE	['EPIBRASSINOLIDE', '78821-43-9', '24-epi-Brassinolide', '24-Epibrassinolide', 'Sunergist ebr', 'Epibrassinolide R', '24(R)-Epibrassinolide', 'CHEBI:27722', '24-Epibrassinolide;B1105;BP55', '49CN25465Y', 'B-1105', '(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-ergostan-6-one', '(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one', 'Brassin lactone', '(1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-1-((1S,2R,3R,4R)-2,3-Dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-6H-benz(C)indeno(5,4-E)oxepin-6-one', 'Epi Brassinolide, 90%', 'Epibrassinolide, >=85%', 'BP55', 'CHEMBL563853', 'SCHEMBL1614884', 'UNII-49CN25465Y', 'HY-N0848', 'LMST01140002', 'MFCD00133310', 's8870', 'AKOS027250811', 'CS-3129', '1ST40091', 'AS-76479', 'Q27103283', '2,3,22,23-Tetrahydroxy-24-methyl-B-homo-7-oxacholestan-6-one', '(22R,23R,24R)-2alpha,3alpha,22,23-Tetrahydroxy-b-homo-7-oxa-5alpha-ergostan-6-one', 'B-HOMO-7-oxaergostan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R)-', '(22R,23R,24R)-2.ALPHA.,3.ALPHA.,22,23-TETRAHYDROXY-B-HOMO-7-OXA-5.ALPHA.-ERGOSTAN-6-ONE', '3H-Benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2R,3R,4R)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,9a-dimethyl-, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-', '6H-BENZ(C)INDENO(5,4-E)OXEPIN-6-ONE, 1-(2,3-DIHYDROXY-1,4,5-TRIMETHYLHEXYL)HEXADECAHYDRO-8,9-DIHYDROXY-10A,12A-DIMETHYL-, (1R-(1.ALPHA.(1S*,2R*,3R*,4R*),3A.BETA.,3B.ALPHA.,6A.BETA.,8.BETA.,9.BETA.,10A.ALPHA.,10B.BETA.,12A.ALPHA.))-', '6H-Benz(C)indeno(5,4-E)oxepin-6-one, 1-(2,3-dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R-(1alpha(1S*,2R*,3R*,4R*),3abeta,3balpha,6abeta,8beta,9beta,10aalpha,10bbeta,12aalpha))-', 'B-HOMO-7-OXAERGOSTAN-6-ONE, 2,3,22,23-TETRAHYDROXY-, (2.ALPHA.,3.ALPHA.,5.ALPHA.,22R,23R)-', '72962-43-7', '2,4-Epibrassinolide', '24-Epibrassinolide; B1105; BP55', 'EPIBRASSINOLIDE', 'Epibrassinolide', '78821-43-9']	480.345089	3.390000000000001	both	mcebio	pluskal_mce_1D1_E11_id
COHHGQPQHHUMDG-WVQJJEIESA-N	COHHGQPQHHUMDG	COc1ccc(-c2c(OC3OC(C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1	COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1	Sagittatoside A	['Sagittatoside A', '118525-35-2', 'Icariin-A', '3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one', 'SCHEMBL4982932', 'CHEBI:197154', 'HY-N0873', 'CS-3690', 'MS-31069', 'Sagittatoside A', 'Sagittatoside A', '118525-35-2']	676.236721	-1.3938999999999953	both	mcebio	pluskal_mce_1D1_E11_id
HSTZMXCBWJGKHG-CUYWLFDKSA-N	HSTZMXCBWJGKHG	OCC1OC(Oc2cc(C=Cc3ccc(O)cc3)cc(O)c2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Piceid	"['Piceid', '27208-80-6', '65914-17-2', 'Trans-Piceid', '3,4,5-Trihydroxystilbene-3-beta-monoglucoside', '3,4,5-Tsg', 'Resveratrol 3-beta-mono-D-glucoside', '(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-(4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Resveratrol 3-O-beta-glucopyranoside', 'resveratrol 3-O-beta-D-glucoside', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'UNII-XM261C37CQ', 'CHEBI:8198', 'XM261C37CQ', '(E/Z)-Piceid', ""3,4'-5-Trihydroxystilbene-3-beta-D-glucopyranoside"", 'trans-resveratrol 3-beta-glucoside', 'trans-resveratrol 3-beta-D-glucoside', 'trans-resveratrol 3-O-beta-D-glucoside', 'MLS001424114', '(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-((E)-4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', ""3,4',5-trihydroxystilbene-3-beta-D-glucoside"", '3-Hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl-beta-D-glucoside', 'resveratrol-3-O-b-mono-D-glucoside', ""3,5,4'-Trihydroxystilbene 3-glucoside"", 'SMR000466371', 'b-D-Glucopyranoside,3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl', ""5,4'-dihydroxystilbene-3-O-beta-D-glucopyranoside"", 'beta-D-Glucopyranoside, 3-hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl', 'beta-D-Glucopyranoside, 3-hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl-, (E)-', 'Resveratrol 3-Glucoside', '5-Tsg', 'resveratrol-3-O-glucoside', 'DTXSID20897454', 'MFCD00210592', '3-hydroxy-5-((E)-2-(4-hydroxyphenyl)ethenyl)phenyl beta-D-glucopyranoside', '3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside', 'E/Z-Polydatin', 'E/Z-Piceid', '(E)-Piceid', '5-Trihydroxystilbene-3-beta-monoglucoside', ""5,4'-dihydroxystilbene-3-O-beta-D-Glcp"", 'Sooryehan Pure-Whitening', 'Resveratrol 3-O-glucoside', 'Resveratrol 5-O-glucoside', 'SCHEMBL41411', 'MLS000759499', 'trans-Resveratrol 3-glucoside', 'CHEMBL142652', 'Resveratrol 3-beta-D-glucoside', 'Sooryehan Pure-Whitening Essence', 'trans-Resveratrol 3-O-glucoside', 'BDBM60919', 'CHEBI:94610', 'cid_5281718', 'HSTZMXCBWJGKHG-CUYWLFDKSA-N', 'DTXCID101326795', 'DTXSID001030555', 'HMS2051A20', 'HY-N0120', 'b-D-Glucopyranoside, 3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl', 'LMPK13090012', 's2390', 'AKOS015961013', 'CCG-100895', 'DB11263', 'KS-5384', 'NC00145', 'Resveratrol 3-.beta.-mono-d-glucoside', 'Sooryehan Pure Whitening Spot Treatment', 'NCGC00246971-01', 'NCGC00246971-04', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', 'AS-13910', 'trans-resveratrol 3-beta-d-glucopyranoside', '1ST157306', 'CS-0007830', 'NS00069817', 'AB00639953-07', 'EN300-7416763', ""3,4',5-Trihydroxystilbene-3-b-D-glucopyranoside"", 'A818955', 'Q-100342', 'Q3902665', 'RESVERATROL 3-.BETA.-MONO-D-GLUCOSIDE [MI]', 'trans Resveratrol 3-O-beta-D-glucopyranoside, 98%', 'W-203441', ""3,4',5-TRIHYDROXYSTILBENE-3-BETA-MONOGLUCOSIDE"", ""3,4'-5-Trihydroxystilbene-3-beta-D-glucopyranoside, 97%"", ""3,4'-5-TRIHYDROXYSTILBENE-3-.BETA.-D-GLUCOPYRANOSIDE"", '3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl-beta-D-glucopyranoside', '3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside', 'GLUCOPYRANOSIDE, 3-HYDROXY-5-(P-HYDROXYSTYRYL)PHENYL, .BETA.-D-', 'GLUCOPYRANOSIDE, 3-HYDROXY-5-(P-HYDROXYSTYRYL)PHENYL, beta-D-', '.BETA.-D-GLUCOPYRANOSIDE, 3-HYDROXY-5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)PHENYL', '.BETA.-D-GLUCOPYRANOSIDE, 3-HYDROXY-5-(2-(4-HYDROXYPHENYL)ETHENYL)PHENYL', '5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)-1,3-BENZENEDIOL-3-.BETA.-MONO-D-GLUCOSIDE', '5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)-1,3-BENZENEDIOL-3-beta-MONO-D-GLUCOSIDE', 'beta-D-GLUCOPYRANOSIDE, 3-HYDROXY-5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)PHENYL', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol', "".beta.-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl3,5,4'-Trihydroxystilbene 3-glucoside"", '(E/Z)-Polydatin', 'Piceid', '(E/Z)-Polydatin', '65914-17-2']"	390.131468	-1.0497500000000004	negative	mcebio	pluskal_mce_1D1_E11_id
SOLICHUQXFAOEP-YDIXZRNLSA-N	SOLICHUQXFAOEP	CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)CO)OCC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Pulsatilla saponin D	['Pulsatilla saponin D', '68027-15-6', 'Pulsatilla saponin D?SB365?', 'CHEBI:66790', '(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'Pulsatillasaponin D', 'CHEMBL479310', 'SCHEMBL4931339', 'DTXSID901315269', 'HY-N0834', 'MFCD28124361', 's9308', 'AKOS030526876', 'CCG-270569', 'Hederagenin 3-O-alpha-L-rhaMnopyranosyl(1-->2)-(beta-D-glucopyranosyl(1-->4))-alpha-L-arabinopyranoside', 'MS-31703', 'Q27135421', 'Hederacolchiside A', 'Hederagenin 3-O-|A-L-rhamnopyranosyl(1 inverted exclamation marku2)-(|A-D-glucopyranosyl(1 inverted exclamation marku4))-|A-L-arabinopyranoside', 'SB365; Hederacolchiside A', 'Pulsatilla saponin D', 'Pulsatilla saponin D', '68027-15-6']	912.508251	1.3453000000000046	missing	mcebio	pluskal_mce_1D1_E11_id
OQPLORUDZLXXPD-UHFFFAOYSA-N	OQPLORUDZLXXPD	CCC1(c2ccc(O)cc2)NC(=O)N(C)C1=O	CCC1(c2ccc(O)cc2)NC(=O)N(C)C1=O	4-Hydroxymephenytoin	"['4-Hydroxymephenytoin', '61837-65-8', '5-ethyl-5-(4-hydroxyphenyl)-3-methylimidazolidine-2,4-dione', '4-hydroxy mephenytoin', '(+/-)-4-Hydroxy Mephenytoin', 'S-4-Hydroxymephenytoin', '5-Ethyl-5-(4-hydroxyphenyl)-3-methyl-2,4-imidazolidinedione', 'MFCD00142316', ""(+/-)-4'-Hydroxymephenytoin"", '2,4-Imidazolidinedione, 5-ethyl-5-(4-hydroxyphenyl)-3-methyl-', '(+/-)-5-Ethyl-5-(4-hydroxyphenyl)-3-methylhydantoin', 'para-Hydroxymephenytoin', 'Hydroxymephenytoin', '(+/-)4-Hydroxymephenytoin', 'CHEMBL1314943', 'DTXSID20977407', 'CHEBI:166516', 'BDBM224814', 'BCP17602', 'US9333197, 4-Hydroxymephenytoin', 'AKOS015962177', 'CS-W009488', 'HY-W008772', '4-Hydroxymephenytoin, >=98% (HPLC)', 's10420', 'NCGC00165917-01', 'AC-15965', 'MS-23350', 'SY129593', 'FT-0604484', 'FT-0669730', '(+/-)-5-Ethyl-5-(4-hydroxyphenyl)-3-methylimididazolidine-2,4-dione', '5-Ethyl-2-hydroxy-5-(4-hydroxyphenyl)-3-methyl-3,5-dihydro-4H-imidazol-4-one', '(S)-4-Hydroxy Mephenytoin', ""4'-Hydroxymephenitoyn"", '(+/-)-4-HYDROXYMEPHENYTOIN', 'DB-054001', '4-Hydroxymephenytoin', '4-Hydroxymephenytoin', '61837-65-8']"	234.100442	0.6619800000000001	missing	mcebio	pluskal_mce_1D1_E11_id
TWHZNAUBXFZMCA-UHFFFAOYSA-N	TWHZNAUBXFZMCA	COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1	COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1	Acotiamide	['Acotiamide', '185106-16-5', 'Acotiamide [INN]', 'UNII-D42OWK5383', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide', 'CHEMBL2107723', 'CHEBI:34523', 'YM 443', 'C14127', 'D42OWK5383', 'N-(2-(Diisopropylamino)ethyl)-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide', 'N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide', 'AC1NQZWJ', 'ACOTIAMIDE [MI]', 'ACOTIAMIDE [WHO-DD]', 'SCHEMBL1043131', 'DTXSID40870163', 'HMS3886O11', 'BCP21087', 'MZ-338', 's5075', 'AKOS025401963', 'CCG-269239', 'DB12482', 'SB19646', 'NCGC00506872-01', 'AC-27642', 'N-[2-(diisopropylamino)ethyl]-2-[(2-hydroxy-4,5-dimethoxy-benzoyl)amino]thiazole-4-carboxamide', 'HY-121467', 'CS-0082145', 'NS00068788', 'Acotiamide; MZ-338; UNII-D42OWK5383;', 'F14756', 'A899477', 'Q4674598', 'YM443; YM-443; YM 443; Z338; Z-338; Z 338', '4-THIAZOLECARBOXAMIDE, N-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-2-((2-HYDROXY-4,5-DIMETHOXYBENZOYL)AMINO)-', 'N-(2-(Bis(1-methylethyl)amino)ethyl)-2-((2-hydroxy-4,5-dimethoxybenzoyl)amino)thiazol-4-carboxamide', 'N-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-2-((2-HYDROXY-4,5-DIMETHOXYBENZOYL)AMINO)THIAZOLE-4-CARBOXAMIDE', 'MFCD00953661', '773092-05-0', 'Acotiamide (monohydrochloride trihydrate)', 'Acotiamide hydrochloride trihydrate', 'Acotiamide hydrochloride hydrate', 'YM-443', 'YM443', 'Acotiamide hydrochloride [USAN]', 'Z-338', '773092-05-0 (HCl hydrate)', 'NMW7447A9A', 'N-(2-(diisopropylamino)ethyl)-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide hydrochloride trihydrate', 'Acotiamide hydrochloride (USAN)', 'Acotiamide hydrochloride hydrate (JAN)', '4-Thiazolecarboxamide, N-(2-(bis(1-methylethyl)amino)ethyl)-2-((2-hydroxy-4,5-dimethoxybenzoyl)amino)-, monohydrochloride, trihydrate', 'N-(2-(diisopropylamino)ethyl)-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide hydrochloride trihydrate.', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride', 'ACOTIAMIDE HYDROCHLORIDE HYDRATE [JAN]', 'UNII-NMW7447A9A', 'Acofide', 'N-(2-(Bis(1-methylethyl)amino)ethyl)-2-((2-hydroxy-4,5-dimethoxybenzoyl)amino)thiazole-4-carboxamide monohydrochloride trihydrate', 'N-[2-(Diisopropylamino)ethyl]-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide Hydrochloride Trihydrate', 'N-[2-[Bis(1-methylethyl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]thiazole-4-carboxamide monohydrochloride trihydrate', 'Acotiamide HCl trihydrate', 'YM-443 HCl', 'Z-338 HCl', 'Acotiamidehydrochloridetrihydrate', 'CHEMBL2107308', 'AMY23311', 'BCP09343', 'HY-B2155', 'MFCD28101055', 's4838', 'AKOS025404979', 'CCG-269964', 'DS-8921', 'SB19648', 'AC-31736', 'N-(2-(Diisopropylamino)ethyl)-2-((2-hydroxy-4,5-dimethoxybenzoyl)amino)-1,3-thiazole-4-carboxyamide monohydrochloride trihydrate', 'SY115603', 'DB-118935', 'CS-0020306', 'ACOTIAMIDE HYDROCHLORIDE TRIHYDRATE [MI]', 'D08838', 'A855302', 'ACOTIAMIDE HYDROCHLORIDE TRIHYDRATE [WHO-DD]', 'J-519540', 'Q27284960', '4-THIAZOLECARBOXAMIDE, N-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-2-((2-HYDROXY-4,5-DIMETHOXYBENZOYL)AMINO)-, HYDROCHLORIDE, HYDRATE (1:1:3)', 'N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide trihydrate hydrochloride', 'Not available;N-[2-(Diisopropylamino)ethyl]-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide Hydrochloride Trihydrate', 'Acotiamide', 'Acotiamide (monohydrochloride trihydrate)', '773092-05-0']	450.193691	1.08954	both	mcebio	pluskal_mce_1D1_E11_id
JZGWEIPJUAIDHM-UHFFFAOYSA-N	JZGWEIPJUAIDHM	O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1	O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1	7244-14-6	"['7244-14-6', '7-hydroxy-8-[(4-sulphonaphthyl)azo]naphthalene-1,3-disulphonic acid', 'Ponceau 4R free acid', '7-Hydroxy-8-((4-sulphonaphthyl)azo)naphthalene-1,3-disulphonic acid', '7VIW11169Y', 'Coccine', 'Neucoccin', '7-Hydroxy-8-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid', 'Strawberry Red', 'Cochineal Red A', 'Kayaku Acid Brilliant Scarlet 3R', 'Acid Scarlet 3R', 'Brilliant Ponceau 3R', 'Brilliant Scarlet 3R', 'Naphthalene Scarlet 4R', 'C.I. Food Red 7', '(E)-7-Hydroxy-8-((4-sulfonaphthalen-1-yl)diazenyl)naphthalene-1,3-disulfonic acid', '7-hydroxy-8-[(1E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid', 'C.I. 16255', 'EINECS 230-648-1', 'SCHEMBL112109', 'UNII-7VIW11169Y', 'CHEMBL2007771', 'SCHEMBL14388568', 'SCHEMBL14739721', 'DTXSID70859749', 'E124 (Ion 2-)', '7-HYDROXY-8-[(4-SULFONAPHTHYL)AZO]NAPHTHALENE-1,3-DISULFONIC ACID', 'C.I. ACID RED 18 FREE ACID', 'C.I. ACID RED 18 (FREE ACID)', 'E124', 'NCI60_003996', 'PD040773', 'PD063575', 'NS00044502', 'F15590', 'Q27891521', '7-hydroxy-8-(4-sulfonaphthylazo)-1,3-naphthalenedisulfonic acid', '7-hydroxy-8-[(4-sulphonaphthyl)azo]naphthalene-1,3-disulphonicacid', '1,3-NAPHTHALENEDISULFONIC ACID, 7-HYDROXY-8-(2-(4-SULFO-1-NAPHTHALENYL)DIAZENYL)-', '7-HYDROXY-8-(2-(4-SULFO-1-NAPHTHALENYL)DIAZENYL)-1,3-NAPHTHALENEDISULFONIC ACID', '7-Hydroxy-8-[(4-sulfo-1-naphthalenyl)azo]-1,3-naphthalenedisulfonic acid, 9CI', '7-hydroxy-8-[2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid', 'MFCD30471444', ""2-Hydroxy-(1,1'-azobisnaphthalene)-4',6,8-trisulfonic acid"", '2611-82-7', 'Ponceau 4R', 'New coccine', 'Acid red 18', 'C.I. Acid Red 18', 'Food Red No. 102', 'Victoria Scarlet 3R', 'SX Purple', 'Food Red 7', 'Acid Brilliant Scarlet 3R', 'Brilliant Scarlet 4R', 'Food Red 102', 'C.I. Acid Red 28', 'Naphthalene Ink Scarlet 4R', 'Coccin Red', 'New Coccin', 'Purple Red', 'Brilliant Scarlet', 'C.I. Acid Red 18, Trisodium Salt', 'Atul Scarlet F', 'Acid Ponceau 4R', 'Acid Scarlet 4R', 'Java Scarlet 3R', 'Neklacid Red 3R', 'Neklacid Red 4R', 'Scarlet 4R', 'Ponceau 4RE', 'Ponceau 4RF', 'Ponceau 4RT', 'Scarlet 4RA', 'Cochineal Red 4R', 'Kiton Scarlet 4R', 'Acid Scarlet 3RZ', 'Cilefa Ponceau 4R', 'Fenazo Scarlet 3R', 'HD Ponceau 4R', 'Ponceau 4RE.FQ', 'Colacid Ponceau 4R', 'Hexacol Ponceau 4R', 'Pontacyl Scarlet RR', 'Acilan Scarlet V3R', 'Victoria Scarlet Red', 'Brilliant Ponceau 4R', 'Brilliant Ponceau 5R', 'Certicol Ponceau 4RS', 'Curol Bright Red 4R', 'Atul Acid Scarlet 3R', 'Brilliant Ponceau 3RF', 'Brilliant Ponceau 4RC', 'HD Ponceau 4R Supra', 'Strawberry Red A Geigy', 'Naphthalene Scarlet 4RS', 'L-Red 4', 'Edicol Supra Ponceau 4R', 'Eurocert Cochineal Red A', 'Hidacid Fast Scarlet 3R', 'CI 16255', 'Acidal Bright Ponceau 3R', 'Kochineal Red A for Food', 'New Coccine Extra Pure A', 'Edicol Supra Ponceaux 4RS', 'Sugai Brilliant Scarlet 3R', 'Edicol Supra Ponceaux 4 RS', 'Rakuto Brilliant Scarlet 3R', 'Aizen Brilliant Scarlet 3RH', 'San-ei Brilliant Scarlet 3R', 'Bucacid Brilliant Scarlet 3R', 'Takaoka Brilliant Scarlet 3R', '1578 Red', 'Daishiki Brilliant Scarlet 3R', 'Acid Red 18;New Coccine', 'Calcocid Brilliant Scarlet 3RN', 'Cochineal Red A Specially Pure', 'Hispacid Brilliant Scarlet 3RF', 'Z525CBK9PG', 'Kayaku Food Colour Red No. 102', 'New Coccine Extra Conc. A Export', 'Symulon Acid Brilliant Scarlet 3R', '1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt', 'E 124', 'Brilliant Ponceau 4RC Specially Pure', 'Brilliant Scarlet 3R (Biological stain)', 'Zolfosol', 'Crimson SX', 'Purple SX', 'Neucoccin [German]', 'L-Rot 4 [German]', 'Food Red Number 102', 'Cochenillerot A', 'Coccine nouvelle', 'Red Dye No. 102', 'Cochenillerot A [German]', 'Coccine nouvelle [French]', 'Edicol Supra Ponceau 4RS', 'Trisodium 7-hydroxy-8-(4-sulfonatonaphthalen-1-yl)diazenylnaphthalene-1,3-disulfonate', 'Cerven kysela 18 [Czech]', 'Cerven kosenilova A [Czech]', 'Cerven kysela 18', '1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-(2-(4-sulfo-1-naphthalenyl)diazenyl)-, sodium salt (1:3)', 'New Coccine Red No. 102', 'Cerven kosenilova A', 'Schultz Nr. 213 [German]', 'NSC-4301', 'CCRIS 2652', 'Cerven potravinarska 7 [Czech]', 'Rouge de cochenille A [French]', 'Rouge de cochenille A', 'Schultz Nr. 213', 'C.I. Acid Red 18 (VAN)', 'Cerven potravinarska 7', 'HSDB 5537', 'L-Rot 4', 'NSC 4301', '1082572-30-2', 'EINECS 220-036-2', 'UNII-Z525CBK9PG', 'Victoria Scharlach 4 R Extra [German]', 'C.I. 185', 'Victoria Scharlach 4 R Extra', '51811-48-4', 'Sodium 7-hydroxy-8-((4-sulfonatonaphthalen-1-yl)diazenyl)naphthalene-1,3-disulfonate', 'trisodium 7-hydroxy-8-[(Z)-(4-sulfonato-1-naphthyl)diazenyl]-1,3-naphthalenedisulfonate', 'trisodium;7-hydroxy-8-[(E)-(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate', 'Scarlet 3R', 'MFCD00004084', 'Food red No.102', 'CI-FOOD RED 7', ""Trisodium 1-(1-naphthylazo)-2-hydroxynaphthalene-4',6,8-trisulphonate"", 'PONCEAU 4R [MI]', '1-(4-Sulpho-1-naphthylazo)-2-naphthol-6,8-disulphonic acid, trisodium salt', 'EC 220-036-2', 'Ponceau 4RC (E124)', '7-Hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-1,3-naphthalenedisulfonic acid trisodium salt', 'VIBRACOLOR RED ARE18', 'AKA102 [INCI]', 'PONCEAU 4R [MART.]', 'PONCEAU 4R [USP-RS]', 'ACID RED 18 [INCI]', 'AKA102', 'INS NO.124', 'COVACAP ROUGE W 3102', 'DTXSID9021213', 'PONCEAU 4R (E124)', 'Ponceau 4R, analytical standard', 'INS-124', 'New Coccine, Dye content 75 %', 'CI 16255 [INCI]', 'Ponceau 4R (C.I. 16255)', 'ACID RED 18, TRISODIUM SALT', 'C.I. ACID RED 18 [HSDB]', 'AKOS000282867', 'AKOS015903123', 'AKOS024319577', '7-Hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-1,3-naphthalenedisulfon- ic acid, trisodium salt', 'trisodium 7-hydroxy-8-[(Z)-(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate', 'trisodium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate', 'CI-16255', 'CI-(1975)NO.16255', 'E-124', 'F0140', 'N0309', 'C20344', 'D91673', 'E-124-', 'Q384709', 'J-016263', 'Ponceau 4RC (E124) 100 microg/mL in Acetonitrile:Water', 'sodium (E)-7-hydroxy-8-((4-sulfonatonaphthalen-1-yl)diazenyl)naphthalene-1,3-disulfonate', '7-HYDROXY-8-((4-SULFO-1-NAPHTHYL)AZO)-1,3-NAPHTHALENEDISULFONIC ACID, TRISODIUM SALT', 'TRISODIUM (8Z)-7-OXO-8-((4-SULFONATONAPHTHALEN-1-YL)HYDRAZINYLIDENE)NAPHTHALENE-1,3-DISULFONATE', 'Acid Red 18; New Coccine', '7244-14-6', 'Ponceau 4R', '2611-82-7']"	537.981058	1.4496000000000004	missing	mcebio	pluskal_mce_1D1_E11_id
JWHAUXFOSRPERK-UHFFFAOYSA-N	JWHAUXFOSRPERK	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1	propafenone	"['propafenone', '54063-53-5', 'Rythmol', 'Propafenona', 'Propafenonum', 'Propafenonum [INN-Latin]', 'Propafenona [INN-Spanish]', 'Propafenon Hexal', 'GNF-Pf-4594', '1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one', '1-(2-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone', 'EINECS 258-955-6', '1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one', 'UNII-68IQX3T69U', 'Propafenone (INN)', '68IQX3T69U', 'DTXSID9045184', 'CHEBI:63619', 'HSDB 7929', 'CHEMBL631', 'DTXCID7025184', '1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one', '1-Propanone, 1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-', 'NCGC00015819-06', ""2-(2'-hydroxy-3'-propylaminopropoxy)-omega-phenylpropiophenone"", '1-(2-(2-Hydroxy-3-propylaminopropoxy)phenyl)-3-phenylpropan-1-one', 'PROPAFENONE [INN]', 'Propafenonum (INN-Latin)', 'Propafenona (INN-Spanish)', 'Propafenone [INN:BAN]', '1-[2-(2-hydroxy-3-propylamino-propoxy)phenyl]-3-phenyl-propan-1-one', '1-Propanone, 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-', 'CAS-54063-53-5', 'Propafenon hexal (TN)', 'Rhytmol', '1-[2-(2-hydroxy-3-propylaminopropoxy)phenyl]-3-phenylpropan-1-one', '(R)-SA-79', 'Spectrum_001612', 'PROPAFENONE [MI]', 'Prestwick0_000499', 'Prestwick1_000499', 'Prestwick2_000499', 'Prestwick3_000499', 'Spectrum2_001603', 'Spectrum3_001905', 'Spectrum4_000209', 'Spectrum5_001271', 'PROPAFENONE [INCI]', 'C07381', 'PROPAFENONE [VANDF]', 'Lopac0_000919', 'SCHEMBL27865', 'BSPBio_000397', 'BSPBio_001465', 'BSPBio_003470', 'KBioGR_000817', 'KBioSS_002092', 'PROPAFENONE [WHO-DD]', 'DivK1c_000906', 'phenyl)-3-phenylpropan-1-one', 'SPBio_001605', 'SPBio_002318', 'BPBio1_000437', 'GTPL2561', 'SCHEMBL16730120', 'BCBcMAP01_000079', 'KBio1_000906', 'KBio2_002092', 'KBio2_004660', 'KBio2_007228', 'KBio3_002974', 'C01BC03', 'NINDS_000906', 'HMS1791J07', 'HMS1989J07', 'HMS2089E09', 'HMS3259O16', 'HMS3402J07', 'HMS3656O08', 'HY-B0432', 'Tox21_110228', 'BDBM50067133', 's2500', 's5789', '1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one', 'AKOS000276940', 'AKOS022106720', 'Tox21_110228_1', 'CCG-205001', 'DB01182', 'NC00582', 'SDCCGSBI-0050894.P004', 'IDI1_000906', 'NCGC00015819-04', 'NCGC00015819-05', 'NCGC00015819-07', 'NCGC00015819-08', 'NCGC00015819-10', 'NCGC00015819-11', 'NCGC00015819-15', 'NCGC00015819-24', 'NCGC00089784-02', 'NCGC00089784-03', 'NCGC00089784-04', 'NCGC00089784-05', 'SBI-0050894.P003', '1-(2-(2-hydroxy-3-(propylamino)propoxy)', 'AB00053687', 'CS-0009325', 'FT-0630665', 'FT-0645120', 'FT-0674052', 'FT-0674053', 'NS00010400', 'SW196964-3', 'EN300-58332', 'D08435', 'AB00053687-14', 'AB00053687_15', 'AB00053687_16', 'A829936', 'Q662511', 'BRD-A26334849-001-02-1', 'BRD-A26334849-003-05-0', 'BRD-A26334849-003-16-7', ""2'-[2-Hydroxy-3-(propylamino)propoxy]-3-phenylpropiophenone"", ""(+/-)-2'-(2-hydroxy-3-propylaminopropoxy)-3-phenylpropiophenone"", '1-[2-[2-oxo-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one', '1-(2-[2-Hydroxy-3-(propylamino)propoxy]phenyl)-3-phenyl-1-propanone #', '1-[2-(2-Hydroxy-3-propylamino-propoxy)-phenyl]-3-phenyl-propan-1-one', '1-[2-(2-Hydroxy-3-propylamino-propoxy)-phenyl]-3-phenyl-propan-1-one (propafenone)', '9083-41-4', 'STL284627', '34183-22-7', 'Propafenone (hydrochloride)', 'PROPAFENONE HYDROCHLORIDE', 'Propafenone HCl', 'Rytmonorm', 'Arythmol', 'Pronon', 'Rythmol SR', 'Propafenon hydrochlorid', '1-(2-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one hydrochloride', 'SA-79 (hydrochloride)', '1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride', '33XCH0HOCD', 'NSC-758640', '1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one hydrochloride', '1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride', 'MLS000069682', 'CHEBI:8466', 'Baxarytmon', 'Fenoprain', ""2'-(2-Hydroxy-3-(propylamino)propoxy)-3-phenylpropiophenone hydrochloride"", '1-Propanone, 1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-, hydrochloride', 'Rhythmonorm', 'SMR000058493', '1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-1-propanone hydrochloride', 'SA 79', 'Propafenon hydrochlorid [German]', 'SR-01000000192', 'EINECS 251-867-9', 'UNII-33XCH0HOCD', 'WZ 884', 'Propafenone, HCl', 'Prestwick_831', 'Rythmol (TN)', 'MFCD00079243', 'Propafenone hydrochloride [USAN:USP:JAN]', 'Opera_ID_1835', 'SCHEMBL41412', 'MLS001148185', 'MLS002222267', 'SPECTRUM1503935', 'CHEMBL1201063', 'HY-B0432A', 'DTXSID101017233', 'HMS1569D19', 'HMS1922M16', 'Pharmakon1600-01503935', 'BCP28548', 'Tox21_500919', 'CCG-39061', 'NSC758640', 'PROPAFENONE HYDROCHLORIDE [MI]', 'AKOS008901409', 'Propafenone hydrochloride (JP17/USP)', 'KS-5030', 'LP00919', 'NSC 758640', 'PROPAFENONE HYDROCHLORIDE [JAN]', 'PROPAFENONE HYDROCHLORIDE [USAN]', ""Propiophenone, 2'-(2-hydroxy-3-(propylamino)propoxy)-3-phenyl-, hydrochloride"", 'NCGC00094230-01', 'NCGC00094230-02', 'NCGC00094230-03', 'NCGC00094230-04', 'NCGC00094230-05', 'NCGC00261604-01', 'PROPAFENONE HYDROCHLORIDE [MART.]', 'PROPAFENONE HYDROCHLORIDE [VANDF]', 'AC-11360', 'AC-33196', 'PROPAFENONE HYDROCHLORIDE [USP-RS]', 'PROPAFENONE HYDROCHLORIDE [WHO-DD]', 'DB-048579', 'EU-0100919', 'FT-0630579', 'P2301', 'EN300-51034', 'D00640', 'P 4670', 'PROPAFENONE HYDROCHLORIDE [EP MONOGRAPH]', 'PROPAFENONE HYDROCHLORIDE [ORANGE BOOK]', 'PROPAFENONE HYDROCHLORIDE [USP MONOGRAPH]', 'A822113', 'J-019481', 'SR-01000000192-2', 'SR-01000000192-6', 'Q27108087', 'Z608353988', '1-(2-[2-Hydroxy-3-(propylamino)propoxy]phenyl)-3-phenyl-1propanone', ""2'-(2-hydroxy-3-propylaminopropoxy)-3-phenylpropiophenone hydrochloride"", 'Propafenone hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-[2-[2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one hydrochloride', '2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]-N-propylpropan-1-aminium chloride', 'hydron;1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one;chloride', 'Propafenone hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'propafenone', 'Propafenone (hydrochloride)', '34183-22-7']"	341.199094	2.669570000000001	positive	mcebio	pluskal_mce_1D1_E11_id
BCHIXGBGRHLSBE-UHFFFAOYSA-N	BCHIXGBGRHLSBE	Cc1cc(=O)oc2c1ccc(OP(=O)(O)O)c2	Cc1cc(=O)oc2c1ccc(OP(=O)(O)O)c2	4-Methylumbelliferyl phosphate	['4-Methylumbelliferyl phosphate', '3368-04-5', '4-Methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate', '4-MUP', '(4-methyl-2-oxochromen-7-yl) dihydrogen phosphate', 'Phosphoric Acid 4-Methylumbelliferyl Ester', '4-MUP;MUP', '2H-1-Benzopyran-2-one, 4-methyl-7-(phosphonooxy)-', '4-METHYLUMBELLIFERYLPHOSPHATE', 'SCHEMBL140039', '4-methylumbelliferone phosphate', 'CHEMBL255305', 'DTXSID8062995', 'BCHIXGBGRHLSBE-UHFFFAOYSA-N', 'HY-D0994', 'EINECS 222-137-7', 'MFCD00016969', 'AKOS015899733', 'CS-8089', '4-Methylumbelliferyl phosphate, free acid', 'AC-33256', 'PD043807', '4-Methylumbelliferyl phosphate (free acid)', 'FT-0619125', 'FT-0619126', 'P1060', 'D92064', 'M-5800', 'M-5801', '(4-Methyl-2-oxo-chromen-7-yl) dihydrogen phosphate', '2H-1-Benzopyran-2-one,4-methyl-7-(phosphonooxy)-', '4-Methylumbelliferyl phosphate, phosphatase substrate', '4-Methyl-2-oxo-2H-1-benzopyran-7-ylphosphonic acid', 'Q27462016', '4-Methylumbelliferyl phosphate (4-MUP) Liquid Substrate System', '4-Methylumbelliferyl phosphate (4-MUP) Liquid Substrate System, liquid', 'KLV', '4-MUP; MUP', '4-Methylumbelliferyl phosphate', '4-Methylumbelliferyl phosphate', '3368-04-5']	256.013675	1.5272699999999997	both	mcebio	pluskal_mce_1D1_E11_id
UGXCBYVBIJACEK-UHFFFAOYSA-N	UGXCBYVBIJACEK	C=CC(=O)Nc1cccc(CNc2nc(Nc3c(OC)cc(N4CCN(C)CC4)cc3)ncc2Cl)c1	C=CC(=O)Nc1cccc(CNc2nc(Nc3c(OC)cc(N4CCN(C)CC4)cc3)ncc2Cl)c1	JAK3-IN-1	['JAK3-IN-1', '1805787-93-2', 'CHEMBL3601223', 'N-(3-{[(5-Chloro-2-{[2-Methoxy-4-(4-Methylpiperazin-1-Yl)phenyl]amino}pyrimidin-4-Yl)amino]methyl}phenyl)prop-2-Enamide', 'N-[3-[[[5-Chloro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]methyl]phenyl]-2-propenamide', 'N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide', 'SCHEMBL17202389', 'BDBM50109532', 'AKOS030526671', 'CS-5283', 'TL6-144', 'AC-35753', 'HY-19544', 'MS-29439', 'A910740', 'Q27454807', 'N-(3-(((5-chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)methyl)phenyl)acrylamide', 'N-(3-(2-(2-Methoxy-4-(4-methyl-1-piperazinyl)phenylamino)-5-chloro-4-pyrimidinylaminomethyl)phenyl)acrylamide', 'JAK3-IN-1', 'JAK3-IN-1', '1805787-93-2']	507.214951	1.95043	both	mcebio	pluskal_mce_1D1_E12_id
ROGODJHHEBREAB-UHFFFAOYSA-N	ROGODJHHEBREAB	CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)[O-])c2	CCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)[O-])c2	Cy7-SE	['Cy7-SE', '477908-53-5', '(2Z)-2-[(2E,4E,6E)-7-[1-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate', '2-(7-(1-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)hepta-1,3,5-trien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate', 'HY-D0824', 'MFCD28968779', 'CS-5031', 'A897906', '2-((1E,3E,5E,7E)-7-(1-(6-((2,5-dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)hepta-1,3,5-trien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate', '3H-Indolium,2-[7-[1-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3,5-heptatrienyl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt', 'Sulfo-Cyanine7 Succinimidyl Ester', 'Cy7-SE', 'CY7-SE', '477908-53-5']	779.254637	4.664740000000004	missing	mcebio	pluskal_mce_1D1_E12_id
QUZLMKNNIUSREV-UHFFFAOYSA-N	QUZLMKNNIUSREV	O=C(c1ccc(F)cc1)N1CCc2c(C1)oc(COc1ccccc1)n2	O=C(c1ccc(F)cc1)N1CCc2c(C1)oc(COc1ccccc1)n2	1363281-27-9	['1363281-27-9', 'JNJ-46778212', 'VU0409551', 'VU 0409551', '(4-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]methanone', 'CHEMBL4457740', '(4-fluorophenyl)(2-(phenoxymethyl)-6,7-dihydrooxazolo[5,4-c]pyridin-5(4H)-yl)methanone', '5-(4-fluorobenzoyl)-2-(phenoxymethyl)-4H,5H,6H,7H-[1,3]oxazolo[5,4-c]pyridine', 'QUZLMKNNIUSREV-UHFFFAOYSA-N', 'JNJ46778212', 'JNJ 46778212', 'SCHEMBL159240', 'GTPL11437', 'EX-A1977', 'BDBM50518042', 'AKOS027470260', 'SB19108', 'AC-36856', 'HY-19559', 'MS-25459', 'CS-0015653', 'EN300-246559', 'VU0409551/JNJ-46778212', '[6,7-Dihydro-2-(phenoxymethyl)oxazolo[5,4-c]pyridin-5(4H)-yl](fluorophenyl)methanone', '5-(4-fluorobenzoyl)-4,5,6,7-tetrahydro-2-(phenoxymethyl)-oxazolo[5,4-c]pyridine', '1363281-27-9', 'JNJ-46778212', '1363281-27-9']	352.122321	2.909950000000001	positive	mcebio	pluskal_mce_1D1_E12_id
WORLWSFCGZCFSW-UHFFFAOYSA-N	WORLWSFCGZCFSW	CCN1C(=CC=Cc2[n+](CCCCCC(=O)[O-])c3ccccc3o2)Oc2ccccc21	CCN1/C(=C/C=C/c2[n+](CCCCCC(=O)[O-])c3ccccc3o2)Oc2ccccc21	CY2	['CY2', '260430-02-2', '6-[2-[(E,3E)-3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoate', 'SCHEMBL19876965', 'HY-D0827', 'CS-5027', 'CID 9953812', '6-(2-(3-(3-Ethylbenzo[d]oxazol-3-ium-2-yl)allylidene)benzo[d]oxazol-3(2H)-yl)hexanoate', 'Benzoxazolium, 2-[3-[3-(5-carboxypentyl)-2(3H)-benzoxazolylidene]-1-propen-1-yl]-3-ethyl-, inner salt', '6-((E)-2-((e)-3-(3-Ethylbenzo[d]oxazol-3-ium-2-yl)allylidene)benzo[d]oxazol-3(2H)-yl)hexanoate', 'MFCD29472574', 'AKOS030236425', 'MS-27320', 'A897917', 'Cyanine2', 'CY2', 'Cy2', '260430-02-2']	418.189257	2.4779500000000008	positive	mcebio	pluskal_mce_1D1_E12_id
PBSOJKPTQWWJJD-ZBDZJSKLSA-N	PBSOJKPTQWWJJD	CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3coc(=O)cc3)CCC12O	C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3coc(=O)cc3)CC[C@]12O	Telocinobufagin	['Telocinobufagin', '472-26-4', 'Telocinobufogenin', 'Telecinobufagin', 'CHEBI:80908', '3beta,5beta,14-trihydroxy-bufa-20,22-dienolide', 'Telobufotoxin;Telocinobufogenin', 'Telobufotoxin', '5.beta.-Bufa-20, 3.beta.,5,14-trihydroxy-', 'Bufa-20, 3,5,14-trihydroxy-, (3.beta.,5.beta.)-', 'NSC 119989', 'BRN 0056287', '4-18-00-02553 (Beilstein Handbook Reference)', '5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one', 'SCHEMBL866975', 'CHEMBL463273', '3-beta,5,14-Trihydroxy-5-beta-bufa-20,22-dienolide', 'DTXSID701316861', 'HY-N0885', 'NSC90782', 'BDBM50593518', 'MFCD00468034', 'NSC-90782', 'NSC119989', 'AKOS030526152', 'CS-3703', 'NSC-119989', 'NCGC00485919-01', 'MS-26870', '3,5,14-Trihydroxybufa-20,22-dienolide', 'C17072', '3beta,5,14-Trihydroxy-5beta-bufa-20,22-dienolide', 'Q27151407', '5beta-Bufa-20,22-dienolide, 3beta,5,14-trihydroxy-', '5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5,14-TRIHYDROXY-', 'Bufa-20,22-dienolide, 3,5,14-trihydroxy-, (3beta,5beta)-', 'Telobufotoxin; Telocinobufogenin', 'Telocinobufagin', 'Telocinobufagin', '472-26-4']	402.240624	4.201980000000004	both	mcebio	pluskal_mce_1D1_E12_id
OQNNLMANCATHNH-GMBIJEMUSA-N	OQNNLMANCATHNH	CCC(C)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	ENGLPVHLDQSIFRR-OH	['ENGLPVHLDQSIFRR-OH', 'AS-82261', 'C71403', 'Angiogenin (108-122) (TFA)', 'ENGLPVHLDQSIFRR-OH', 'Angiogenin (108-122) (TFA)', None]	1779.938015	-7.78427999999993	missing	mcebio	pluskal_mce_1D1_E12_id
BLZVCIGGICSWIG-UHFFFAOYSA-N	BLZVCIGGICSWIG	NCCOB(c1ccccc1)c1ccccc1	NCCOB(c1ccccc1)c1ccccc1	2-Aminoethyl diphenylborinate	['2-Aminoethyl diphenylborinate', '524-95-8', '2-APB', '2-Aminoethoxydiphenylborane', '(2-Aminoethoxy)diphenylborane', '2-((Diphenylboryl)oxy)ethanamine', '2-aminoethoxydiphenyl borate', '2-Aminoethoxydiphenylborate', '2-diphenylboranyloxyethanamine', 'Borinic acid, diphenyl-, 2-aminoethyl ester', 'aminoethoxydiphenylborane', 'o-(2-Aminoethyl)diphenylborinic acid', 'Borinic acid, o-(2-aminoethyl)diphenyl-', 'B-(2-Aminoethoxy)diphenylborane', 'C14H16BNO', '2-(Diphenylboryloxy)Ethanamine', 'MFCD00014823', 'CHEMBL169233', 'E4ES684O93', 'NSC17107', 'NSC-17107', '2-Aminoethyl Diphenylborinate (2-APB)', 'Diphenylborinic Acid 2-Aminoethyl Ester', 'C20698', 'Naturstofreagenz A', '(2-Aminoethoxy)(diphenyl)borane', 'EINECS 208-366-5', 'NSC 17107', 'BRN 2942273', 'UNII-E4ES684O93', 'bis phenyl(2-aminoethoxy)borate', 'FZ4', 'Tocris-1224', 'NATURSTOFFREAGENZ A', '2-aminoethoxydephenylborate', 'BSPBio_002506', '4-16-00-01642 (Beilstein Handbook Reference)', 'SCHEMBL341835', 'SPECTRUM1505120', 'SPECTRUM1505159', 'GTPL2433', '2-di(phenyl)boranyloxyethanamine', 'DTXSID0040389', '2-diphenyl-boranyloxy-ethyl-amine', 'Borinic acid, 2-aminoethyl ester', 'BLZVCIGGICSWIG-UHFFFAOYSA-N', 'CHEBI:131184', 'HMS3267D17', 'HMS3412A04', 'HMS3676A04', 'AMY18869', '2-AMINOETHYLDIPHENYL BORONATE', 'BDBM50278349', 'DIPHENYL(2-AMINOETHOXY)BORANE', 'HB1208', 'HSCI1_000087', 's6657', '2-(DIPHENYLBORYLOXY)ETHYLAMINE', 'AKOS003404929', '(2-AMINOETHYLOXY)DIPHENYLBORANE', 'CCG-214123', 'CS-W010440', 'HY-W009724', 'SB79870', 'NCGC00025055-01', 'NCGC00025055-02', 'NCGC00025055-03', 'NCGC00025055-04', 'AS-60844', 'J42.786A', 'SY011103', 'Diphenylboric acid .beta.-aminoethyl ester', 'D0281', 'FT-0625255', 'NS00015246', 'D70920', 'A870971', 'SR-01000597408', 'ETHANOL, 2-AMINO-, DIPHENYLBORINATE (ESTER)', 'Q4596857', 'SR-01000597408-1', 'BORINIC ACID, B,B-DIPHENYL-, 2-AMINOETHYL ESTER', 'Z2216892669', '2-Aminoethyl diphenylborinate, for TLC derivatization, >=97.0%', 'STL481977', 'DB-102182', '2-Aminoethyl diphenylborinate', '2-Aminoethyl diphenylborinate', '524-95-8']	225.132495	0.7675999999999994	missing	mcebio	pluskal_mce_1D1_E12_id
BAQLNPIEFOYKNB-UHFFFAOYSA-N	BAQLNPIEFOYKNB	NNC(=O)c1ccccn1	NNC(=O)c1ccccn1	picolinohydrazide	['picolinohydrazide', '1452-63-7', 'pyridine-2-carbohydrazide', '2-Picolinyl Hydrazide', '2-Pyridinecarbohydrazide', 'Pyridine-2-carboxylic acid hydrazide', '2-Isoniazid', '2-Pyridinecarboxylic acid hydrazide', '2-Pyridinecarboxylic acid, hydrazide', 'Picolinic Acid Hydrazide', 'Picolinic acid, hydrazide', 'KS1CG3S7U1', 'NSC81875', 'MFCD00059782', 'NSC-81875', 'Pyridinecarboxylic acid, hydrazide', 'picolinichydrazone', 'Pyridine Hydrazide', '2-picolinylhydrazide', 'NSC 81875', 'Pyridine 2-Hydrazide', '2-Pyridinecarbohydrazide #', 'UNII-KS1CG3S7U1', '.alpha.-Picolinyl hydrazide', 'NCIOpen2_000798', 'SCHEMBL109657', 'CHEMBL331508', '.ALPHA.-PICOLINOHYDRAZIDE', 'DTXSID40162934', 'pyridine carboxylic acid hydrazide', 'pyridine-carboxylic acid hydrazide', '2-Pyridinecarboxylicacid,hydrazide', 'AMY23493', 'BCP32025', 'Pyridin-2-carboxylic acid hydrazide', '2-(HYDRAZINOCARBONYL)PYRIDINE', '2-Pyridinecarbohydrazide, AldrichCPR', '2-PYRIDINECARBOXYLIC HYDRAZIDE', 'AKOS000264965', 'CS-W011057', 'HY-W010341', 'PD055631', 'SY021575', 'BB 0254241', 'FT-0613359', 'P0426', 'EN300-03839', 'A852662', 'Z56922131', 'F3339-0440', 'Picolinohydrazide;2-Picolinyl Hydrazide;2-Isoniazid Impurity', 'Picolinic hydrazide', 'ALBB-001060', 'BBL003530', 'STK095237', 'DB-063597', 'picolinohydrazide', '2-Pyridinecarbohydrazide', '1452-63-7']	137.058912	-0.3696100000000004	missing	mcebio	pluskal_mce_1D1_E12_id
ITYONPBTNRIEBA-SRVKXCTJSA-N	ITYONPBTNRIEBA	O=C1CCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(=O)O)N1	O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1	24769-58-2	['24769-58-2', 'L-Proline, 5-oxo-L-prolyl-L-histidyl-', 'Trh-OH', 'TRH (free acid)', 'PGlu-3-methyl-His-Pro-NH2', 'D-His-Protirelin', 'pGlu-His-Pro amide', 'L-Proline,5-oxo-L-prolyl-L-histidyl-', 'A-42872', 'SCHEMBL9474691', 'CHEMBL3904583', 'HY-P1529', 'MFCD00038638', 'MS-25778', 'CS-0044793', '(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid', '(S)-1-((S)-3-(1H-imidazol-4-yl)-2-((S)-5-oxopyrrolidine-2-carboxamido)propanoyl)pyrrolidine-2-carboxylic acid', 'Thyrotropin-Releasing Hormone (TRH), Free Acid', '24769-58-2', 'Thyrotropin-Releasing Hormone (TRH), Free Acid', '24769-58-2']	363.154269	-1.263509999999998	both	mcebio	pluskal_mce_1D1_E12_id
BGRJTUBHPOOWDU-UHFFFAOYSA-N	BGRJTUBHPOOWDU	CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1	CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1	sulpiride	['sulpiride', '15676-16-1', 'Sulpyrid', 'Dolmatil', 'Sulpirid', 'Aiglonyl', '(+/-)-Sulpiride', 'Dogmatil', 'Dobren', 'Dogmatyl', 'Guastil', 'Miradol', 'Mirbanil', 'Misulvan', 'Omperan', 'Splotin', 'Sursumid', 'Abilit', 'Meresa', 'Coolspan', 'Sernevin', 'Neogama', '(RS)-(+/-)-sulpiride', 'Pyrkappl', 'Eglonyl', 'Calmoflorine', 'Championyl', 'Lisopiride', 'Stamonevrol', 'Alimoral', 'Darleton', 'Desmenat', 'Dresent', 'Eglonil', 'Equilid', 'Eusulpid', 'Fardalan', 'Fidelan', 'Isnamide', 'Kylistro', 'Mariastel', 'Norestran', 'Nufarol', 'Ozoderpin', 'Restful', 'Sulpitil', 'Suprium', 'Valirem', 'Zemorcon', 'Enimon', 'Normum', 'Omiryl', 'Pyrikappl', 'Sulpirida', 'Sulpiridum', 'Synedil', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide', 'Sulpiridum [INN-Latin]', 'Sulpirida [INN-Spanish]', 'Sulpor', 'dl-sulpiride', 'RD 1403', 'N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide', 'CCRIS 4248', '5-(Aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide', 'R.D. 1403', 'N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoylbenzamide', 'EINECS 239-753-7', '(+-)-sulpiride', 'UNII-7MNE9M8287', 'BRN 0494008', 'DTXSID1042574', 'CHEBI:32168', 'N05AL01', '7MNE9M8287', 'Benzamide, 5-(aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-', 'Magnetic resonance imaging sulpiride', 'CHEMBL26', 'Psicocen', 'o-Anisamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-', 'NSC-757850', 'RD-1403', 'C15H23N3O4S', 'DTXCID9022574', 'Levosulpiridum [INN-Latin]', 'n-((1-ethylpyrrolidin-2-yl)methyl)-2-methoxy-5-sulfamoylbenzamide', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide', '5-22-08-00105 (Beilstein Handbook Reference)', 'Levosulpirida [INN-Spanish]', 'Benzamide, 5-(aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-', 'MFCD00055061', 'NSC 757850', 'Sulperide', 'Sulpiridum (INN-Latin)', 'Sulpirida (INN-Spanish)', 'SULPIRIDE (MART.)', 'SULPIRIDE [MART.]', 'Sulpiride-R', 'SULPIRIDE (EP IMPURITY)', 'SULPIRIDE [EP IMPURITY]', 'SULPIRIDE (EP MONOGRAPH)', 'SULPIRIDE [EP MONOGRAPH]', '(+)-N-[(1-Ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide', 'SMR000038923', 'SULPIRIDE,(+)', 'Sulpiride [USAN:INN:BAN:JAN]', 'SR-01000075402', 'rac Sulpiride', '(y)-Sulpiride', 'Sulpiride, SLP', '(plusmn)-sulpiride', 'Dogmatyl (TN)', '(?)-Sulpiride', 'Prestwick_431', 'CAS-15676-16-1', 'PS30 -  Sulpiride', 'SULPIRIDE [INN]', 'SULPIRIDE [JAN]', 'SULPIRIDE [MI]', 'SULPIRIDE [USAN]', '(.+/-.)-Sulpiride', 'Prestwick0_000056', 'Prestwick1_000056', 'Prestwick2_000056', 'Prestwick3_000056', 'SULPIRIDE,(-)', 'Biomol-NT_000037', 'Biomol-NT_000162', 'SCHEMBL8421', 'SULPIRIDE [WHO-DD]', 'Lopac0_001050', 'Oprea1_602476', 'BSPBio_000211', 'MLS000069434', 'MLS001306443', 'DivK1c_000278', 'SPBio_002132', 'BPBio1_000233', 'BPBio1_000463', 'BPBio1_001255', 'CCRIS-4248', 'GTPL5501', 'Sulpiride (JP17/USAN/INN)', 'BDBM11638', 'HMS500N20', 'KBio1_000278', 'NINDS_000278', 'Sulpiride 1.0 mg/ml in Methanol', 'HMS1568K13', 'HMS2095K13', 'HMS2231K07', 'HMS3263A22', 'HMS3266P12', 'HMS3371P16', 'HMS3372O01', 'HMS3393A08', 'HMS3411D18', 'HMS3651G12', 'HMS3675D18', 'HMS3712K13', 'HMS3885J14', 'BCP04500', 'BCP13871', 'HY-B1019', 'STR09321', '( inverted question mark)-Sulpiride', 'Tox21_302205', 'Tox21_501050', 'HB1835', 's4655', '5-(Aminosufonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'AKOS004912732', 'CCG-205127', 'CS-4534', 'DB00391', 'LP01050', 'SDCCGSBI-0051020.P002', 'IDI1_000278', 'NCGC00015966-03', 'NCGC00015966-04', 'NCGC00015966-05', 'NCGC00015966-06', 'NCGC00015966-07', 'NCGC00015966-08', 'NCGC00015966-16', 'NCGC00024852-02', 'NCGC00024852-03', 'NCGC00024852-04', 'NCGC00024852-05', 'NCGC00255813-01', 'NCGC00261735-01', 'AC-12181', 'EU-0001755', 'EU-0101050', 'FT-0630504', 'FT-0652244', 'FT-0674703', 'NS00010476', 'R. D. 1403', 'D01226', 'S 8010', 'EN300-2010446', 'A809768', 'L000579', 'Q422418', 'SR-01000075402-2', 'SR-01000075402-3', 'SR-01000075402-6', 'BRD-A55272860-001-03-9', 'BRD-A55272860-001-04-7', 'BRD-A55272860-001-08-8', 'Z84655412', 'Sulpiride, British Pharmacopoeia (BP) Reference Standard', '1-ethyl-2-(2-methoxy-5-sulfamoylbenzamidomethyl)pyrrolidine', 'Sulpiride, European Pharmacopoeia (EP) Reference Standard', 'N-(1-Ethyl-pyrrolidin-2-ylmethyl)-2-methoxy-5-sulfamoyl-benzamide', 'N-(1-Ethylpyrrolidin-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide', '(+/-)-N-[(1-Ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide', '(+/-)-N-1-(Ethylpyrrolidin-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide', '(2R)-1-Ethyl-2-((2-methoxy-5-sulfamoylbenzamido)methyl)pyrrolidin-1-ium', 'N-(1-ETHYL-2-PYRROLIDINYLMETHYL)-2-METHOXY-5-SULFAMIDOBENZAMIDE', '(+/-)-5-(Aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', '(RS)-(+/-)-5-Aminosulfonyl-N-[(1-ethyl -2-pyrrolidinyl)methyl]-2-methoxybenzamide', '(RS)-(+/-)-5-Aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', '( inverted question mark)-5-(Aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'STK368596', 'DB-046215', 'Benzamide,5-(aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-', 'sulpiride', 'Sulpiride', '15676-16-1']	341.140927	-0.0684299999999972	both	mcebio	pluskal_mce_1D1_E12_id
FDMUNKXWYMSZIR-NQWKWHCYSA-N	FDMUNKXWYMSZIR	CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4	C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	artemisone	['artemisone', 'Artemifone', '255730-18-8', 'BAY 44-9585', 'BAY-449585', '4-((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano(4,3-j)(1,2)benzodioxepin-10-yl)thiomorpholine-1,1-dione', '4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,4-thiazinane 1,1-dioxide', 'CHEMBL516268', 'SCHEMBL22863299', 'AKOS040741166', 'HY-19502', 'MS-26839', 'CS-0015600', 'Q27266724', '4-((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)thiomorpholine 1,1-dioxide', '4-[(3R,12aR)-3,6alpha,9beta-Trimethyl-3beta,12alpha-epoxy-3,4,5,5aalpha,6,7,8,8aalpha,9,10-decahydropyrano[4,3-j]-1,2-benzodioxepin-10alpha-yl]thiomorpholine 1,1-dioxide', 'Artemifone; BAY 44-9585', 'artemisone', 'Artemisone', '255730-18-8']	401.187209	1.9248	positive	mcebio	pluskal_mce_1D1_E13_id
XJGVXQDUIWGIRW-UHFFFAOYSA-N	XJGVXQDUIWGIRW	CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1	CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1	loxapine	['loxapine', '1977-10-2', 'Cloxazepine', 'Oxilapine', 'Loxitane', 'Loxapin', 'Dibenzacepin', 'Dibenzoazepine', 'Adasuve', 'Loxapina', 'Loxapinum', 'Hydrofluoride 3170', 'SUM 3170', 'CL-62362', 'Lossapina', 'Loxapinum [INN-Latin]', 'Loxapina [INN-Spanish]', 'SUM-3170', 'HF3170', 'HF 3170', 'LW 3170', 'Staccato loxapine', 'S-805', 'Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-', '2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine', 'CL 62362', 'CHEBI:50841', 'CL 62,362', 'HSDB 3111', 'LER583670J', 'S 805', 'EINECS 217-835-3', 'CHEMBL831', '2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine', 'BRN 0626753', 'Dibenz(b,f)(1,4)oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-', 'UNII-LER583670J', 'DTXSID7023229', '2-Chloro-11-(4-methylpiperazino)dibenzo(b,f)(1,4)oxazepine', '2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine', '8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine', 'AZ-004', 'Lossapina [DCIT]', '2-Chloro-11-(4-methyl-1-piperazinyl)-dibenz(b,f)(1,4)oxazepine', 'Loxapinum (INN-Latin)', 'Loxapina (INN-Spanish)', 'LOXAPINE (MART.)', 'LOXAPINE [MART.]', 'C18H18ClN3O', 'Loxapine [USAN:INN:BAN]', 'Loxapine (USAN/INN)', '2-chloro-11-(4-methylpiperazin-1-yl)dibenzo(b,f)(1,4)oxazepine', 'Loxapine (water)', 'Loxapine (DMSO)', 'Adasuve (TN)', 'Loxitane Intramuscular', 'Spectrum_000355', 'CL71,563', 'LOXAPINE [HSDB]', 'LOXAPINE [USAN]', 'SpecPlus_000823', '8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine', 'LOXAPINE [INN]', 'LOXAPINE [MI]', 'LOXAPINE [VANDF]', 'Prestwick0_000132', 'Prestwick1_000132', 'Prestwick2_000132', 'Prestwick3_000132', 'Spectrum2_001737', 'Spectrum3_001830', 'Spectrum5_001857', 'LOXAPINE [WHO-DD]', 'Loxitane-C Oral Suspension', 'Lopac0_000720', 'SCHEMBL94146', 'BSPBio_000204', 'BSPBio_003479', 'GTPL205', 'KBioSS_000835', 'DivK1c_006919', 'SPBio_001814', 'SPBio_002143', 'LOXAPINE [ORANGE BOOK]', 'BPBio1_000226', 'DTXCID903229', 'BDBM22871', 'KBio1_001863', 'KBio2_000835', 'KBio2_003403', 'KBio2_005971', 'KBio3_002983', 'N05AH01', 'XJGVXQDUIWGIRW-UHFFFAOYSA-N', 'PDSP1_001058', 'PDSP2_001042', 's5197', 'AKOS030526111', 'CCG-204805', 'CS-1105', 'DB00408', 'SDCCGSBI-0050698.P003', 'QTL1_000050', 'NCGC00021145-01', 'NCGC00021145-02', 'NCGC00021145-03', 'NCGC00021145-04', 'NCGC00021145-05', 'NCGC00021145-06', 'NCGC00021145-07', 'NCGC00021145-08', 'NCGC00021145-23', 'NCGC00022279-03', 'NCGC00022279-04', 'NCGC00022279-05', 'HY-17390', 'MS-24900', 'NS00008936', 'C07104', 'D02340', 'F84888', 'Q58614', 'AB00053735_15', 'AB00053735_16', 'EN300-6479125', 'L001085', 'BRD-K39915878-036-04-6', 'BRD-K39915878-036-05-3', 'BRD-K39915878-036-15-2', '2-Chloro-11-(4-methylpiperazino)dibenz[b,f][1,4]oxazepine', '8-chloro-6-(4-methylpiperazino)benzo[b][1,4]benzoxazepine;succinic acid', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene', 'loxapine', 'Loxapine', '1977-10-2']	327.11384	2.4112600000000004	positive	mcebio	pluskal_mce_1D1_E13_id
AWKMLDYACNCHOZ-UHFFFAOYSA-N	AWKMLDYACNCHOZ	CCOC(=O)CN(CC(=O)OCC)Cc1c(O)ccc2c1Oc1c(ccc(O)c1CN(CC(=O)OCC)CC(=O)OCC)C21OC(=O)c2ccccc21	CCOC(=O)CN(CC(=O)OCC)Cc1c(O)ccc2c1Oc1c(ccc(O)c1CN(CC(=O)OCC)CC(=O)OCC)C21OC(=O)c2ccccc21	Calcein tetraethyl ester	"['Calcein tetraethyl ester', '1170856-93-5', 'Calcein (tetraethyl ester)', 'Fluorexon tetraethyl ester', ""tetraethyl 2,2',2'',2'''-(((3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-4',5'-diyl)bis(methylene))bis(azanetriyl))tetraacetate"", ""ethyl 2-[[5'-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate"", 'HY-D0830', 'MFCD14586332', 'AKOS027338699', 'CS-5042', ""Glycine, N,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-4',5'-diyl)bis(methylene)]bis[N-(2-ethoxy-2-oxoethyl)-, 1,1'-diethyl ester"", 'MS-31276', 'Tetraethyl Fluorescein Bis(methylene)bis(azanetriyl)tetraacetate', 'Calcein tetraethyl ester', 'Calcein (tetraethyl ester)', '1170856-93-5']"	734.268689	1.3443000000000025	missing	mcebio	pluskal_mce_1D1_E13_id
UFJGFNHRMPMALC-UHFFFAOYSA-N	UFJGFNHRMPMALC	CCOC(=O)c1c2-c3ccccc3C(=O)c3c2c(ccc3)[nH]c1=O	CCOC(=O)c1c2-c3ccccc3C(=O)c3c2c(ccc3)[nH]c1=O	NQDI-1	['NQDI-1', '175026-96-7', 'NQDI 1', 'ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate', 'MLS000715851', 'CHEMBL1345690', 'Ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carbo xylate', 'Ethyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate', 'SMR000277368', 'ethyl 2,7-dioxo-3,7-dihydro-2H-naphtho[1,2,3-de]quinoline-1-carboxylate', 'NQDI1', '2,7-Dihydro-2,7-dioxo-3H-naphtho[1,2,3-de]quinoline-1-carboxylic acid ethyl ester', 'ethyl 15-hydroxy-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-16-carboxylate', 'NQDI 1;NQDI1', 'Oprea1_384256', 'Oprea1_559557', 'IFLab1_005737', 'SCHEMBL17949560', 'BDBM32315', 'cid_5522952', 'EX-A820', 'HMS1428E17', 'HMS2646I12', 'BCP16684', 'MFCD03265970', 's8289', 'AKOS000594203', 'AKOS037491857', 'CCG-267688', 'CS-5290', 'NQDI-1, >=98% (HPLC)', 'IDI1_011140', 'NCGC00386645-03', 'AC-31492', 'AS-55871', 'HY-19566', 'FT-0700243', 'F31217', 'AB00686019-01', 'AQ-390/42425636', 'J-011056', 'F1414-1232', 'Ethyl 2,7-dihydro-2,7-dioxo-3H-naphtho[1,2,3-de]quinoline-1-carboxylate', 'STK793109', 'STL514199', 'DS-015873', 'ethyl 2-hydroxy-7-oxo-7H-naphtho[1,2,3-de]quinoline-1-carboxylate', 'NQDI-1', 'NQDI-1', '175026-96-7']	319.084458	2.8435200000000007	both	mcebio	pluskal_mce_1D1_E13_id
WHCPTFFIERCDSB-UHFFFAOYSA-N	WHCPTFFIERCDSB	CCN(CC)c1cc2c(cc1)cc(C(=O)O)c(=O)o2	CCN(CC)c1cc2c(cc1)cc(C(=O)O)c(=O)o2	50995-74-9	['50995-74-9', '7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid', '7-(Diethylamino)coumarin-3-carboxylic acid', '7ACC1', '7-Diethylaminocoumarin-3-carboxylic acid', '7-(diethylamino)-2-oxochromene-3-carboxylic acid', '7-Diethylamino-2-oxo-2H-chromene-3-carboxylic acid', '2H-1-Benzopyran-3-carboxylic acid, 7-(diethylamino)-2-oxo-', 'MFCD00068721', 'DEAC;Coumarin D 1421;D 1421', 'CHEMBL1303766', 'D 1421', '7-(diethylamino)-2-oxo-chromene-3-carboxylic acid', '7-Deacca', 'Coumarin D 1421', 'SMR000035614', 'regid857943', 'Maybridge1_006819', 'ChemDiv2_007849', 'Oprea1_775235', 'SCHEMBL42693', 'LCZC254', 'MLS000042762', 'HMS560N21', 'DTXSID80198994', 'WHCPTFFIERCDSB-UHFFFAOYSA-N', 'HMS1391E17', 'HMS2393A03', 'BCP31790', 'HY-D0067', 'BDBM50442710', 's5308', 'AKOS001867894', 'AM80911', 'AS-8858', 'CCG-252402', 'CS-3434', 'IDI1_006564', 'SY026053', 'D4238', 'FT-0600960', 'EN300-246176', 'Y10510', 'A828384', 'J-100102', '7-(diethylamino)-2-oxo-2H-chromene-3-carboxylicacid', '7-diethylamino-2-oxo-2H-1-benzopyran-3-carboxylic acid', 'Z1520160113', '7-(Diethylamino)coumarin-3-carboxylic acid, BioReagent, suitable for fluorescence, >=98.0% (HPCE)', 'BBL028135', 'STK033954', 'DB-007204', 'DEAC; Coumarin D 1421; D 1421', '50995-74-9', '7ACC1', '50995-74-9']	261.100108	2.37355	positive	mcebio	pluskal_mce_1D1_E13_id
FWBHETKCLVMNFS-UHFFFAOYSA-N	FWBHETKCLVMNFS	N=C(N)c1ccc(-c2cc3c(cc(C(=N)N)cc3)[nH]2)cc1	N=C(N)c1ccc(-c2cc3c(cc(C(=N)N)cc3)[nH]2)cc1	dapi	"['dapi', ""4',6-Diamidino-2-phenylindole"", '47165-04-8', '2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide', ""4',6-Diamidinophenyl-indole"", '2-(4-(Aminoiminomethyl)phenyl)-1H-indole-6-carboximidamide', 'CHEBI:51231', 'K9W25Z7ROH', '6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE', '2-(4-carbamimidoylphenyl)-1H-indole-6-carboxamidine', '1H-INDOLE-6-CARBOXIMIDAMIDE, 2-(4-(AMINOIMINOMETHYL)PHENYL)-', 'DATI', '1H-Indole-6-carboximidamide, 2-[4-(aminoiminomethyl)phenyl]-', ""4',6-Diamino-2-phenylindol"", 'CCRIS 3826', 'antifade', 'BRN 3557399', 'Indole-6-carboximidamide, 2-(4-(aminoiminomethyl)phenyl)-', 'MolMap_000017', 'UNII-K9W25Z7ROH', 'CHEMBL48217', 'SCHEMBL235865', 'GTPL5498', 'NPE759', 'DTXSID50963757', 'FWBHETKCLVMNFS-UHFFFAOYSA-N', 'BDBM50010058', 'AKOS025213592', 'SMP1_000093', 'A827164', 'Q238382', 'MFCD00012681', '28718-90-3', 'DAPI (dihydrochloride)', 'DAPI dihydrochloride', ""4',6-Diamidino-2-phenylindole dihydrochloride"", '2-(4-carbamimidoylphenyl)-1h-indole-6-carboximidamide dihydrochloride', 'FxCycle Violet', '76BFW26YJO', '2-(4-Amidinophenyl)-6-indolecarbamidine dihydrochloride', ""2-Phenylindole-4',6-dicarboxamidine dihydrohydrochloride (hydrate)"", ""4',6-Diamidine-2-phenylindole dihydrochloride"", '2-(4-CARBAMIMIDOYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE 2HCL', '2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;dihydrochloride', 'EINECS 249-186-7', ""4',6-diamidino-2-phenylindole hydrochloride"", 'CCRIS 8836', '2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide,dihydrochloride', 'DAPI.2HCl', '1H-INDOLE-6-CARBOXIMIDAMIDE, 2-(4-(AMINOIMINOMETHYL)PHENYL)-, HYDROCHLORIDE (1:2)', 'UNII-76BFW26YJO', 'SCHEMBL94350', 'C16H15N5.2HCl', 'CHEMBL545547', 'DAPI, for nucleic acid staining', 'DTXSID40182879', 'BCP29148', 'HY-D0814', 'HB0747', ""4',6-diamidino-2-phenylindole 2HCl"", 'AKOS015902963', 'CS-6990', 'DB-047442', ""4',6-diamidino-2-phenylindoleFxCycle Violet"", 'D5888', 'FT-0617228', 'A16-0201', 'J-017217', ""4',6-Diamidino-2-phenylindole dihydrochloride, 98%"", ""DAPI, 4',6-Diamidine-2'-phenylindole dihydrochloride"", '2-(4-Amidinophenyl)indole-6-carboxamidine Dihydrochloride', '6-AMIDINO-2-(4-AMIDINOPHENYL)INDOLE DIHYDROCHLORIDE', '2-(4-Amidinophenyl)-1H-indole-6-carboxamidine dihydrochloride', 'DAPI 2HCl (0.2mL*5) (1mg/mL in Water) [for Cell Staining]', '2-(4-Carbamimidoylphenyl)indole-6-carboximidamide Dihydrochloride', '2-(4-Amidinophenyl)indole-6-carboxamidine dihydrochloride [for biochemical research]', ""4',6-Diamidino-2-phenylindole dihydrochloride, powder, BioReagent, suitable for cell culture, >=98% (HPLC and TLC), suitable for fluorescence"", ""4',6-Diamidino-2-phenylindole dihydrochloride, suitable for fluorescence, BioReagent, >=95.0% (HPLC)"", 'dapi', 'DAPI (dihydrochloride)', '28718-90-3']"	277.132745	1.4851800000000002	both	mcebio	pluskal_mce_1D1_E13_id
YDNYBBRGPORVRT-UHFFFAOYSA-N	YDNYBBRGPORVRT	CCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)[O-])c2	CCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)[O-])c2	146368-13-0	['146368-13-0', '(2Z)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate', '2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate', 'Sulfo-Cy3-acid', '2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate', '3H-Indolium, 2-[3-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt', 'SCHEMBL22282877', 'DTXSID801100405', 'HY-D0822', 'WFA36813', 'CS-5033', 'A897952', 'CY3', 'Zy3 carboxylic acid', 'Cy3-COOH', 'Sulfo-Cyanine3Sulfo-Cyanine3', 'Sulfo-Cyanine 3 Carboxylic Acid', 'BCP23983', 'MFCD28978247', 'Sulfo-Cyanine3 Carboxylic Acid (ethyl)', 'DB-093174', 'C3567', 'F02-0031', '2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate', 'Sulfo-Cyanine3', '146368-13-0', 'CY3', '146368-13-0']	630.206958	4.029740000000004	both	mcebio	pluskal_mce_1D1_E13_id
UVDVCDUBJWYRJW-HNNXBMFYSA-N	UVDVCDUBJWYRJW	O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncccn4)cn3)C2)[nH]1	O=c1cc(-c2cccs2)nc([C@H]2CCCN(Cc3cn(-c4ncccn4)cn3)C2)[nH]1	Ribocil-C	['Ribocil-C', '1825355-56-3', '2-[(3S)-1-[[1-(2-Pyrimidinyl)-1H-imidazol-4-yl]methyl]-3-piperidinyl]-6-(2-thienyl)-4(3H)-pyrimidinone', '2-[(3S)-1-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one', 'SCHEMBL21365988', 'EX-A4787A', 'Ribocil-C, >=98% (HPLC)', 'AYC35556', 'HY-19488A', 'AKOS040736651', 'CS-5273', 'MS-27353', 'F85326', 'Ribocil-C', 'Ribocil-C', '1825355-56-3']	419.152829	3.07414	positive	mcebio	pluskal_mce_1D1_E13_id
OIQJEQLSYJSNDS-UHFFFAOYSA-N	OIQJEQLSYJSNDS	Cc1cc(=O)n(O)c(CC(C)CC(C)(C)C)c1	Cc1cc(=O)n(O)c(CC(C)CC(C)(C)C)c1	Piroctone	['Piroctone', '50650-76-5', 'Piroctona', 'Piroctonum', 'Piroctonol', 'Piroctonum [INN-Latin]', 'UNII-R49EFA73Q7', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one', 'R49EFA73Q7', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone', 'CHEBI:59009', 'Piroctona [INN-Spanish]', 'DTXSID2048298', 'Piroctonum (INN-Latin)', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one', '2(1H)-Pyridinone, 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-', 'Piroctona (INN-Spanish)', '1-hydroxy-4-methyl-6(2,4,4-trimethylpentyl)-2-pyridone', 'Piroctone [USAN]', 'NCGC00167586-01', 'Piroctone [USAN:INN]', 'PIROCTONE [INN]', 'PIROCTONE [MI]', 'Piroctone (USAN/INN)', 'PIROCTONE [WHO-DD]', 'SCHEMBL3588', 'CHEMBL1473700', 'DTXCID7028273', 'NCGC00167586-02', 'NCGC00167586-03', 'NS00001843', 'D05504', 'AB01563386_01', 'BRD-A96510685-213-01-1', 'Q27126397', '1-Hydroxy-4-methyl-6(2,4,4-trimethylpentyl) 2-pyridon', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-pyridone', '1-Hyroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridinone #', '68890-66-4', 'Piroctone olamine', 'Octopirox', 'Piroctone ethanolamine', 'Kopirox', 'Piroctoneolamine', 'Octopyrox', 'Piroctone ethanolamine salt', 'Piroctone olamine [USAN]', '2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one', 'A4V5C6R9FB', 'NSC-759894', 'PIROCTONE ETHANOLAMINE SALT (1:1)', 'Piroctone olamine (USAN)', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one compound with 2-aminoethanol (1:1)', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one compound with 2-aminoethan-1-ol (1:1)', 'EINECS 272-574-2', 'UNII-A4V5C6R9FB', 'Octopirox (TN)', 'EC 272-574-2', 'SCHEMBL2843', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone compound with 2-aminoethanol (1:1)', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one, compound with 2-aminoethanol (1:1)', '2(1H)-Pyridinone, 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-, compound with 2-aminoethanol (1:1)', 'CHEMBL2107154', 'PIROCTONE OLAMINE [INCI]', 'PIROCTONE OLAMINE [MART.]', 'PIROCTONE OLAMINE [USP-RS]', 'AMY40819', 'BCP29912', 'HY-B1345', 'MFCD01690792', 's5213', 'Piroctone olamine, analytical standard', 'AKOS025149526', 'CCG-267454', 'CS-7659', 'NSC 759894', 'PIROCTONE ETHANOLAMINE [WHO-DD]', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone, 2-aminoethanol salt', 'AS-15254', 'FT-0653357', 'P2178', 'D05505', 'Piroctone ethanolamine salt; Octopirox; Kopirox', 'PIROCTONE ETHANOLAMINE SALT (1:1) [MI]', 'A836281', 'Q412572', 'W-104652', '4-methyl-1-oxido-6-(2,4,4-trimethylpentyl)-2-pyridinone', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone Ethanolamine', 'Piroctone olamine, United States Pharmacopeia (USP) Reference Standard', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-1,2-dihydropyridin-2-one; 2-aminoethan-1-ol', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-pyridone monoethanolamine salt', '1-HYDROXY-4-METHYL-6-(2,4,4-TRIMETHYLPENTYL)-2-PYRIDONE MONOETHANOLAMINE, (+/-)-', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one 2-aminoethanol salt', 'Piroctone', 'Piroctone olamine', '68890-66-4']	237.172879	3.7992900000000014	missing	mcebio	pluskal_mce_1D1_E13_id
IAOZJIPTCAWIRG-QWRGUYRKSA-N	IAOZJIPTCAWIRG	COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O	aspartame	['aspartame', '22839-47-0', 'Nutrasweet', 'Asp-phe-ome', 'Canderel', 'Asp-Phe methyl ester', 'Aspartam', 'L-Aspartyl-L-phenylalanine methyl ester', 'Aspartamum', 'Aspartamo', 'Equal', 'Sweet dipeptide', 'Tri-sweet', 'Aspartylphenylalanine methyl ester', 'Methyl aspartylphenylalanate', 'Dipeptide sweetener', 'Pal Sweet', 'Sladex', 'Zero-cal', 'Aspartame, L,L-alpha-', '1-Methyl N-L-alpha-aspartyl-L-phenylalanate', 'SC-18862', 'Aspartame (e951)', 'Aminosweet', 'CCRIS 5456', 'CHEBI:2877', 'Sanecta', '3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester', 'HSDB 3915', 'Ins no.951', '3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid', 'Methyl L-aspartyl-L-phenylalanine', 'methyl L-alpha-aspartyl-L-phenylalaninate', 'N-L-alpha-Aspartyl-L-phenylalanine 1-methyl ester', 'EINECS 245-261-3', 'Ins-951', 'UNII-Z0H242BBR1', 'NSC-758953', 'Methyl L-alpha-aspartyl-L-phenylalanate', 'N-L-alpha-Aspartyl-L-phenylalanine methyl ester', '(S)-3-Amino-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid', 'Z0H242BBR1', 'DTXSID0020107', 'L-Phenylalanine, N-L-alpha-aspartyl-, 1-methyl ester', 'Methyl N-L-alpha-aspartyl-L-phenylalaninate', '1-Methyl N-L-alpha-aspartyl-L-phenylalanine', '(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid', 'MFCD00002724', 'L-Aspartyl-L-phenylalanyl methyl ester', 'DTXCID20107', '7421-84-3', 'E 951', 'E-951', '3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester, stereoisomer', '(S)-3-amino-4-((S)-1-methoxy-1-oxo-3-phenylpropan-2-ylamino)-4-oxobutanoic acid', 'Succinamic acid, 3-amino-N-(alpha-carboxyphenethyl)-, N-methyl ester, stereoisomer', 'NSC 758953', 'Aspartame 1000 microg/mL in Methanol', 'N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER', 'NCGC00091104-02', 'ASPARTAME (II)', 'ASPARTAME [II]', 'ASPARTAME (MART.)', 'ASPARTAME [MART.]', 'ASPARTAME (USP-RS)', 'ASPARTAME [USP-RS]', 'H-Asp-Phe-OMe', 'ASPARTAME (EP MONOGRAPH)', 'ASPARTAME [EP MONOGRAPH]', 'Aspartam [INN-French]', 'Aspartamum [INN-Latin]', 'Aspartamo [INN-Spanish]', 'SMR000471870', 'CAS-22839-47-0', 'SC 18862', 'L-alpha-Aspartyl-L-phenylalanine 2-methyl ester', 'Methyl Aspartylphenylalanine', 'L-Phenylalanine, N-L-.alpha.-aspartyl-, 1-methyl ester', 'Aspartylphenylalanine, Methyl', 'Palsweet Diet', 'Aspartame [USAN:INN:BAN:NF]', 'Dipeptide sweetner', 'NCGC00095160-01', 'Methyl Ester, Aspartylphenylalanine', 'Aspartame (NF/INN)', 'N-(L-a-Aspartyl)-L-phenylalanine methyl ester', 'ASPARTAME [FCC]', 'ASPARTAME [INN]', 'ASPARTAME [MI]', 'Methylaspartylphenylalnate', 'ASPARTAME [FHFI]', 'ASPARTAME [HSDB]', 'ASPARTAME [INCI]', 'ASPARTAME [USAN]', 'Spectrum2_001706', 'Spectrum3_001949', 'ASPARTAME [VANDF]', 'Epitope ID:164026', 'ASPARTAME [WHO-DD]', 'SCHEMBL3636', '(3S)-3-Amino-4-', 'BSPBio_003549', 'MLS001066421', 'MLS001306461', 'Aspartame, analytical standard', 'SPECTRUM1505306', 'L-Phenylalanine, L-alpha-aspartyl-, 2-methyl ester', 'SPBio_001692', 'CHEMBL171679', 'Asp-Phe methyl ester, >=98%', 'Aspartyl phenylamine methyl ester', 'KBio3_002839', 'IAOZJIPTCAWIRG-QWRGUYRKSA-N', 'aspartyl-phenylalanine methyl ester', 'HMS1922B16', 'HMS2093B05', 'HMS2233D15', 'Pharmakon1600-01505306', 'APM;Canderel;L-alpha-aspartyl-L-phenylalanine-methylester;(S)-3-Amino-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid', 'HY-B0361', 'Tox21_111080', 'Tox21_111459', 'Tox21_202315', 'Tox21_302965', 'CCG-39444', 'NSC758953', 's2036', 'AKOS015920055', 'Tert-butylN-(3-formylphenyl)carbamate', 'Tox21_111080_1', 'AM84801', 'DB00168', 'alpha-aspartyl-phenylalanine methyl ester', 'L-aspartyl-L-phenyl-alanine methyl ester', 'NCGC00091104-01', 'NCGC00091104-03', 'NCGC00091104-04', 'NCGC00091104-05', 'NCGC00095160-03', 'NCGC00256407-01', 'NCGC00259864-01', 'AC-12293', 'AS-13889', 'E951', 'L-d-aspartyl-L-phenylalanine methyl ester', 'L-Aspartyl-L-3-phenylalanine methyl ester', 'SBI-0206757.P001', 'Asp-Phe methyl ester, >=99.0% (HPLC)', 'A0997', 'AM20060556', 'NS00000385', 'SW219179-1', 'alpha-L-Aspartyl-L-Phenylalanine Methyl Ester', 'L-Aspartyl-L-phenylalanine methyl ester, 96%', 'D02381', 'AB00376622_08', 'AB00376622_09', 'A816383', 'N-(L-alpha-Aspartyl)-L-phenylalanine methyl ester', 'Q182040', 'SR-05000001682', 'J-502447', 'SR-05000001682-1', 'BRD-K78841970-001-06-2', 'Aspartame, European Pharmacopoeia (EP) Reference Standard', 'Aspartame, United States Pharmacopeia (USP) Reference Standard', '(S)-3-amino-n-((s)-1-methoxycarbonyl-2-phenyl-ethyl)-succinamic acid', 'Aspartame, Pharmaceutical Secondary Standard; Certified Reference Material', '(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid', '(3S)-3-AMINO-4-{[(1S)-1-BENZYL-2-METHOXY-2-OXOETHYL]AMINO}-4-OXOBUTANOIC ACID', '(S)-3-Amino-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoicacid', 'Succinamin acid, 3-amino-N-(alpha-carboxyphenylethyl)-, N-methyl ester, stereoisomer', '3-amino-4-[(1-carboxy-2-phenyl-ethyl)-methyl-amino]-4-oxo-butanoic acid;N-L-alpha-Aspartyl-L-phenylalanine Methyl Ester', '53906-69-7', 'DF-OMe', 'aspartame', 'Aspartame', '22839-47-0']	294.121572	-0.3658099999999993	missing	mcebio	pluskal_mce_1D1_E13_id
MZEOSVPWMSEFPW-XYCDVDSTSA-N	MZEOSVPWMSEFPW	CCOC1CN(C2CCC(O)(c3cc4c(cc3)OCO4)CC2)CC1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1	CCO[C@H]1CN(C2CCC(O)(c3cc4c(cc3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1	INCB3344	['INCB3344', '709018-37-1', '1262238-11-8', '1285539-85-6', 'N-(2-(((3S,4S)-1-(4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'INCB3344 R-isomer', 'Benzamide, N-[2-[[(3R,4R)-1-[cis-4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-, rel-', 'CID 10008367', 'cis-INCB3344', 'CHEMBL1289316', 'N-(2-(((3S,4S)-1-((1s,4R)-4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'INCB3344 (stereoisomer 1)', 'GTPL777', 'SCHEMBL747726', 'CHEMBL2426341', 'INCB 3344', 'INCB-3344', 'MZEOSVPWMSEFPW-XYCDVDSTSA-N', 'DTXSID701100838', 'CS-M1486', 'BDBM50331728', 'HY-50674A', 'AKOS037649947', 'CS-0347', 'NCGC00378837-01', 'CS-13932', 'HY-50674', 'HY-77111', 'MS-30386', 'CS-0058750', 'F82231', 'A906838', 'N-(2-(((3S,4S)-1-((1r,4S)-4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'N-(2-((3S,4S)-1-(cis-4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'rel-N-[2-[[(3R,4R)-1-[cis-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'N-[2-[[(3S,4S)-1-[4-(1,3-BENZODIOXOL-5-YL)-4-HYDROXYCYCLOHEXYL]-4-ETHOXY-3-PYRROLIDINYL]AMINO]-2-OXOETHYL]-3-(TRIFLUOROMETHYL)BENZAMIDE', 'INCB3344', 'INCB3344', '1262238-11-8']	577.23997	2.11085	both	mcebio	pluskal_mce_1D1_E14_id
WVLHHLRVNDMIAR-IBGZPJMESA-N	WVLHHLRVNDMIAR	NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2c1nccc2	NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2c1nccc2	AMD-070	"['AMD-070', '558447-26-0', 'Mavorixafor', '(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine', 'AMD070', 'AMD11070', 'AMD 070', 'AMD-11070', 'Mavorixafor [USAN]', 'X4p001', 'UNII-0G9LGB5O2W', '0G9LGB5O2W', 'X4P-001', 'Cxcr4 inhibitor x4p-001', 'X 4P-001', 'CHEMBL518924', 'Mavorixafor (USAN)', ""N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine"", 'AMD-070 (AMD11070)', 'AMD 11070', 'compound 2 [PMID: 20297846]', 'AMD-070; Mavorixafor', 'MAVORIXAFOR [INN]', 'MAVORIXAFOR [WHO-DD]', 'GTPL8580', 'SCHEMBL2511950', 'DTXSID60971247', 'CHEBI:138865', 'X4P-001-IO', 'X4P-001-LD', 'BCP07108', 'EX-A2661', 'BDBM50315305', 'MFCD11977316', 'NSC775637', 'WHO 10724', 'AMD-070 HCl 75%(w/w%)', 'CS-0352', 'CS-1257', 'DB05501', 'NSC-775637', 'NCGC00378947-01', 'NCGC00378947-02', 'NCGC00378947-03', 'HY-50101', 'NS00071960', 'C20266', 'D11510', 'F31237', 'Q27074430', '(S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-aminobutyl)-5,6,7,8-tetrahydroquinolin-8-amine', '1,4-BUTANEDIAMINE, N-(1H-BENZIMIDAZOL-2-YLMETHYL)-N-((8S)-5,6,7,8-TETRAHYDRO-8-QUINOLINYL)-', '1,4-BUTANEDIAMINE, N1-(1H-BENZIMIDAZOL-2-YLMETHYL)-N1-((8S)-5,6,7,8-TETRAHYDRO-8-QUINOLINYL)-', '690656-53-2', ""N'-((1H-benzo(d)imidazol-2-yl)methyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine"", 'N-(1H-benzimidazol-2-ylmethyl)-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine', 'N~1~-[(1H-Benzimidazol-2-yl)methyl]-N~1~-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine', 'N1-(1H-BENZIMIDAZOL-2-YLMETHYL)-N1-((S)-5,6,7,8-TETRAHYDROQUINOLIN-8-YL)-BUTANE-1,4-DIAMINE', '2309699-17-8', 'Mavorixafor (trihydrochloride)', 'AMD-070 trihydrochloride', 'Mavorixafor hydrochloride', 'AMD-070 (hydrochloride)', '(S)-N1-((1H-Benzo[D]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine trihydrochloride', ""N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;trihydrochloride"", 'amd-070 3hcl', 'C21H30Cl3N5', 'EX-A6418', 'HY-50101A', 'MFCD30207841', 'CS-1111', 'MS-28401', 'F84889', 'A903942', 'N-(1H-Benzimidazol-2-ylmethyl)-N-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4-butanediamine monohydrochloride;AMD-070 hydrochloride', 'AMD-070 (trihydrochloride)', 'AMD-070', 'Mavorixafor (trihydrochloride)', '2309699-17-8']"	349.226646	2.983850000000001	positive	mcebio	pluskal_mce_1D1_E14_id
JSFOGZGIBIQRPU-UHFFFAOYSA-N	JSFOGZGIBIQRPU	CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1cc(F)c(C(N)=O)cc1	CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1cc(F)c(C(N)=O)cc1	N-desmethyl enzalutamide	['N-desmethyl enzalutamide', '1242137-16-1', 'N-desmethylenzalutamide', '4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluorobenzamide', 'CHEMBL5171907', '4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide', '4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluorobenzamide', '4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzamide', 'N-desmethyl Enzalutamide?', 'N-desmethyl MDV 3100', 'N-Desmethylenzalutamide (M2)', 'SCHEMBL189635', 'CHEBI:68538', 'DTXSID601111408', 'BDBM50595116', 'HY-70002A', 'AKOS030526349', 'NCGC00390632-01', 'AS-82390', 'N-desmethyl MDV 3100N-desmethyl MDV 3100', 'E85081', 'Q27137004', '4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluorobenzamide', '(non-Isotopelabelled)N-Desmethyl Enzalutamide-d6', 'N-desmethyl enzalutamide', 'N-desmethyl Enzalutamide', '1242137-16-1']	450.07736	2.8064300000000006	negative	mcebio	pluskal_mce_1D1_E14_id
LOLPPWBBNUVNQZ-UHFFFAOYSA-N	LOLPPWBBNUVNQZ	O=C(Nc1c(-c2nc3c(cc(CN4CCOCC4)cc3)[nH]2)[nH]nc1)NC1CC1	O=C(Nc1c(-c2nc3c(cc(CN4CCOCC4)cc3)[nH]2)[nH]nc1)NC1CC1	AT9283	"['AT9283', '896466-04-9', '1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea', 'AT-9283', 'AT 9283', 'AT-9283 free base', 'XAV9KYN9WL', 'AT 9283, (2S)-2-hydroxy-propanoic acid salt', '896466-04-9 (free base)', '896466-76-5', '1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea', '1-Cyclopropyl-3-{3-[5-(Morpholin-4-Ylmethyl)-1h-Benzimidazol-2-Yl]-1h-Pyrazol-4-Yl}urea', ""Urea, N-cyclopropyl-N'-(3-(6-(4-morpholinylmethyl)-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl)-"", 'J-504568', 'UNII-XAV9KYN9WL', '35R', 'MLS006011044', 'SCHEMBL545809', 'CHEMBL495727', 'GTPL7949', 'SCHEMBL15005492', 'SCHEMBL15005494', 'SCHEMBL24336623', 'BDBM27087', 'EX-A201', 'AT 9283 [WHO-DD]', 'CHEBI:125514', 'LOLPPWBBNUVNQZ-UHFFFAOYSA-N', 'BCPP000379', 'DTXSID401026047', 'HMS3244O09', 'HMS3244O10', 'HMS3244P09', 'HMS3654G08', 'HMS3673I15', 'BCP11714', 'BDBM50243388', 'MFCD12031513', 'NSC760144', 'NSC799339', 's1134', 'AKOS016006006', 'AKOS026750645', 'BCP9000337', 'CCG-268424', 'CS-0107', 'NSC-760144', 'NSC-799339', '3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea', 'NCGC00346493-01', 'NCGC00346493-06', 'NCGC00389697-02', 'NCGC00389697-03', 'AC-32808', 'AS-16186', 'HY-50514', 'SMR004702836', 'NS00072317', 'SW220119-1', 'F17373', 'A900407', 'AT 9283; AT-9283; AT-9283 free base', 'EN300-20637992', 'BRD-K24576554-001-01-4', 'Q27074571', 'Q27216136', 'Q27453557', '1-cyclopropyl-3-(3-(6-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea', '1-cyclopropyl-3-[3-(5-morpholin-4-ylmethyl-1h-benzoimidazol-2-yl )-1h-pyrazol-4-yl]-urea', '1-cyclopropyl-3-[3-(5-morpholin-4-ylmethyl-1H-benzoimidazol-2-yl)-1H-pyrazol-4-yl]-urea', '1-cyclopropyl-3-[(3Z)-3-[5-(morpholin-4-ylmethyl)benzimidazol-2-ylidene]-1,2-dihydropyrazol-4-yl]urea', '1-cyclopropyl-3-[3-[5-(4-morpholinylmethyl)-2-benzimidazolylidene]-1,2-dihydropyrazol-4-yl]urea', '3-cyclopropyl-1-(3-{6-[(morpholin-4-yl)methyl]-1H-1,3-benzodiazol-2-yl}-1H-pyrazol-4-yl)urea', 'DB-078462', ""N-cyclopropyl-N'-[3-[5-(4-morpholinylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]Urea"", 'AT9283', 'AT9283', '896466-04-9']"	381.191323	0.8253399999999995	both	mcebio	pluskal_mce_1D1_E14_id
OINVVPOIGFSNHM-JLTOFOAXSA-N	OINVVPOIGFSNHM	CCCC1=C(C(C)C)NC(C(C)C)=C(C(C)O)C1c1c(O)cc(F)cc1	CCCC1=C(C(C)C)NC(C(C)C)=C([C@@H](C)O)[C@@H]1c1c(O)cc(F)cc1	202917-17-7	['202917-17-7', '503610-18-2', '3-Pyridinemethanol, 4-(4-fluoro-2-hydroxyphenyl)-a-methyl-2,6-bis(1-methylethyl)-5-propyl-, (aR,4R)- (9CI)', '5-fluoro-2-[(4R)-3-[(1R)-1-hydroxyethyl]-2,6-di(propan-2-yl)-5-propyl-1,4-dihydropyridin-4-yl]phenol', 'glucagon receptor antagonists 3', '(Aphlar,4R)-4-(4-fluoro-2-hydroxyphenyl)-alpha-methyl-2,6-bis(1-methylethyl)-5-propyl-3-pyridinemethanol', 'F83575', '4-(4-Fluoro-2-hydroxyphenyl)-methyl-2,6-bis(1-methylethyl)-5-propyl-3-pyridinemethanol', '4-(4-Fluoro-2-hydroxyphenyl)-a-methyl-2,6-bis(1-methylethyl)-5-propyl-(aR,4R)-rel-3-pyridinemethanol', '5-fluoro-2-((R)-3-((R)-1-hydroxyethyl)-2,6-diisopropyl-5-propyl-1,4-dihydropyridin-4-yl)phenol', 'Glucagon receptor antagonists-3', '202917-17-7', 'Glucagon receptor antagonists-3', '202917-17-7']	361.241707	4.702080000000006	missing	mcebio	pluskal_mce_1D1_E14_id
PNHFDVSKDSLUFH-UHFFFAOYSA-N	PNHFDVSKDSLUFH	Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1	Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1	425671-29-0	['425671-29-0', 'LY-518674', 'LY518674', 'LY-674', 'Ly 518674', 'UNII-U8I57RC739', 'U8I57RC739', 'CHEMBL424133', '2-Methyl-2-[4-[3-[1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid', 'CID 9909438', 'KB-68984', '2-Methyl-2-(4-{3-(1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl}phenoxy)propanoic acid', 'Propanoic acid, 2-(4-(3-(2,5-dihydro-1-((4-methylphenyl)methyl)-5-oxo-1H-1,2,4-triazol-3-yl)propyl)phenoxy)-2-methyl-', '2-methyl-2-[4-[3-[2-[(4-methylphenyl)methyl]-3-oxo-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanoic acid', 'PNHFDVSKDSLUFH-UHFFFAOYSA-N', '2-methyl-2-(4-(3-(1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)phenoxy)propanoic acid', 'GTPL2658', 'SCHEMBL2669568', 'DTXSID10962564', 'EX-A5645', 'BDBM50135780', 'AKOS032947316', 'DB12988', 'HY-50665', 'MS-27052', 'CS-0004237', 'NS00068336', 'Q27083211', '2-[4-[3-[2,5-dihydro-1-[(4-Methylphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methyl-propanoic Acid', '2-Methyl-2-(4-{3-[1-(4-methyl-benzyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-propyl}-phenoxy)-propionic acid', '2-Methyl-2-[4-(3-{1-[(4-methylphenyl)methyl]-5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl}propyl)phenoxy]propanoic acid', '2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-2H-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid', '2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid', '425671-29-0', 'LY518674', '425671-29-0']	409.200156	3.5640600000000013	both	mcebio	pluskal_mce_1D1_E14_id
HXGBXQDTNZMWGS-RUZDIDTESA-N	HXGBXQDTNZMWGS	NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1	NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1	Darifenacin	['Darifenacin', '133099-04-4', 'Enablex', 'UK-88525', 'UNII-APG9819VLM', 'Darifenacin extended release', 'APG9819VLM', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide', 'CHEBI:391960', '(S)-1-(2-(2,3-Dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide', 'CHEMBL1346', 'DTXSID2048290', 'DARIFENACIN (MART.)', 'DARIFENACIN [MART.]', 'darifenacine', 'darifenicin', '[3H]darifenacin', '2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide', '2-((3S)-1-(2-(2,3-DIHYDROBENZOFURAN-5-YL)ETHYL)PYRROLIDIN-3-YL)-2,2-DIPHENYLACETAMIDE.', 'NCGC00168775-01', 'UK-88525 (hydrobromide)', 'Darifenacin (USAN/INN)', 'Darifenacina', 'Darifenacinum', 'Darifenacin [USAN:INN:BAN]', '2-((3S)-1-(2-(2,3-dihydro-1-benzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-di(phenyl)acetamide', 'Darifenacin [USAN]', 'DARIFENACIN [MI]', 'DARIFENACIN [INN]', 'DARIFENACIN [VANDF]', 'SCHEMBL56574', 'DARIFENACIN [WHO-DD]', 'GTPL319', 'GTPL321', 'MLS003876823', 'DTXCID3028265', 'G04BD10', 'HXGBXQDTNZMWGS-RUZDIDTESA-N', 'AMY40857', 'HY-A0033', 'AC-302', 'BDBM50109647', 'AKOS015907962', 'CS-1168', 'DB00496', '(S)-2-(1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', 'NCGC00168775-07', '3-(S)-(-)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine', 'SMR002533186', 'NS00007299', 'D03654', 'AB01566824_01', 'EN300-19768793', 'Q166476', '(s)-1-[2-(2,3-dihydro-5-benzofuranyl) ethyl]-alpha,alpha-diphenyl-3-pyrrolidine acetamide', '(S)-2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrrolidin-3-yl}-2,2-diphenyl-acetamide', '(S)-2-{1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-pyrrolidinyl}-2,2-diphenylacetamide', '2-((3S)-1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', '2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrrolidin-3-yl}-2,2-diphenyl-acetamide (Darifenacin)', '3-(S)-(-)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-y l)ethyl]pyrrolidine', '3-PYRROLIDINEACETAMIDE, 1-(2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL)-.ALPHA.,.ALPHA.-DIPHENYL-, (3S)-', '3-Pyrrolidineacetamide, 1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-, (3S)-', '133099-07-7', 'Darifenacin (hydrobromide)', 'Darifenacin hydrobromide', 'darifenacin HBr', 'Emselex', 'Darifenacin hydrobromide [USAN]', 'CR02EYQ8GV', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide hydrobromide', 'UK-88525-04 (HYDROBROMIDE)', 'DTXSID9046780', 'CHEBI:31455', 'Uk-88525-04 (hbr)', '(S)-2-(1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide hydrobromide', '133099-07-7 (HBr)', '(S)-2-{1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)-3-pyrrolidnyl}-2,2-diphenylacetamide hydrobromide', 'DTXCID7026780', 'Darilong', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrobromide', 'UK 88525-04 hydrobromide', 'CAS-133099-07-7', 'UNII-CR02EYQ8GV', '(S)-2-{1-[2-(2,3-Dihydrobenzofuran-5-yl)ethyl]-3-pyrrolidnyl}-2,2-diphenylacetamide hydrobromide', '2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide hydrobromide', 'Enablex (TN)', 'Darifenacinhydrobromide', 'Diphenyl-acetamide hydrobromide', 'Darifenacin hydrobromide- Bio-X', 'CHEMBL1200935', 'HY-A0012', 'Tox21_112636', 'Darifenacin hydrobromide (JAN/USAN)', 'DARIFENACIN HYDROBROMIDE [MI]', 'MFCD08141803', 's3144', 'DARIFENACIN HYDROBROMIDE [JAN]', 'AKOS015969311', 'Tox21_112636_1', 'AC-1894', 'CCG-220969', 'CS-0380', 'DARIFENACIN HYDROBROMIDE [MART.]', 'DARIFENACIN HYDROBROMIDE [USP-RS]', 'DARIFENACIN HYDROBROMIDE [WHO-DD]', 'NCGC00263922-02', '3-Pyrrolidineacetamide, 1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-, monohydrobromide, (3S)-', '3-Pyrrolidineacetamide, 1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-, monohydrobromide, (S)-', '3-PYRROLIDINEACETAMIDE, 1-[2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL]-ALPHA,ALPHA-DIPHENYL-, HYDROBROMIDE (1:1), (3S)-', 'AS-35087', 'BD164350', 'DARIFENACIN HYDROBROMIDE [EMA EPAR]', 'Darifenacin hydrobromide, >=98% (HPLC)', 'SW219426-1', 'DARIFENACIN HYDROBROMIDE [ORANGE BOOK]', 'UK-88525-04', 'D01699', 'EN300-123031', 'Q-101006', 'Q27114313', 'Z1546616192', 'Darifenacin hydrobromide, United States Pharmacopeia (USP) Reference Standard', '(S)-2-(1-(2-(2,3-DIHYDROBENZOFURAN-5-YL)ETHYL)-3-PYRROLIDNYL)-2,2-DIPHENYLACETAMIDE HBR', '3-PYRROLIDINEACETAMIDE, 1-(2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL)-.ALPHA.,.ALPHA.-DIPHENYL-, MONOHBR, (3S)-', '3-PYRROLIDINEACETAMIDE, 1-(2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL)-.ALPHA.,.ALPHA.-DIPHENYL-, MONOHYDROBROMIDE, (3S)-', 'Darifenacin', 'Darifenacin (hydrobromide)', '133099-07-7']	426.230728	3.276250000000002	positive	mcebio	pluskal_mce_1D1_E14_id
GJPICJJJRGTNOD-UHFFFAOYSA-N	GJPICJJJRGTNOD	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	Bosentan	"['Bosentan', '147536-97-8', 'Tracleer', 'Actelion', 'bosentan anhydrous', 'Ro 47-0203', 'Ro-47-0203', 'Anhydrous bosentan', 'Bosentan [USAN:INN:BAN]', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide', 'p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide', 'Bosentan (INN)', ""4-(tert-butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide"", 'CHEMBL957', 'XUL93R30K2', 'DTXSID7046627', 'CHEBI:51450', '147536-97-8 (free)', ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-"", ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-"", 'NCGC00167440-01', 'BOSENTAN [INN]', ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide"", '4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide', 'DTXCID5026627', 'bosentanum', 'Ro-47-0203/029', '1174918-31-0', ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide"", 'CAS-147536-97-8', 'Ro 47-0203/039', 'SR-05000001532', 'Ro-470203029', 'Ro-47-0203-029', 'UNII-XUL93R30K2', '174227-18-0', 'N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide', ""4-tert-butyl-n-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide"", ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl)benzenesulfornamide"", 'KS-5062', 'starbld0043886', 'BOSENTAN [MI]', 'Ro-47-0203/039', 'BOSENTAN [WHO-DD]', 'SCHEMBL4218', 'GTPL3494', 'GJPICJJJRGTNOD-UHFFFAOYSA-N', 'HMS2090N14', 'HMS3652F15', 'HMS3715N05', 'HMS3750A13', 'BCP05202', 'HY-A0013', 'Tox21_112444', 'AC-148', 'BDBM50061101', 'PDSP1_001731', 'PDSP2_001714', 's4220', 'AKOS015852063', 'Tox21_112444_1', 'AM84442', 'BCP9000445', 'CCG-221182', 'CS-0381', 'DB00559', 'SB17356', 'NCGC00167440-02', 'BB164259', 'B5118', 'FT-0658809', 'NS00008194', 'SW199648-3', 'D07538', 'EN300-120648', 'W18800', 'AB01275536-01', 'A808658', 'L001086', 'Q419769', 'J-008366', 'SR-05000001532-1', 'SR-05000001532-2', 'SR-05000001532-4', 'Z1530532762', ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2''-bipyrimidin)-4-yl) benzenesulfornamide"", ""4-(1,1-dimethylethyl)-n-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide"", ""4-(tert-Butyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide"", '4-tert butyl-N-[4-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidin-6-yl]benzenesulphonamide', ""4-tert-Butyl-N-[6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl-4-yl]-benzenesulfonamide"", ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide"", ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2''-bipyrimidin-4-yl]benzenesulfonamide"", '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzenesulfonamide', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide', '4-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide', 'K86', '157212-55-0', 'Bosentan (hydrate)', 'Bosentan hydrate', 'bosentan monohydrate', ""4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide hydrate"", 'Bosentan [USAN]', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrate', 'Bosentan (USAN)', ""4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamid"", 'Bosentan hydrate (JAN)', 'Q326023R30', 'Ro 47-0203/029', ""4-tert-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide hydrate"", 'BOSENTAN HYDRATE [JAN]', ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide hydrate"", '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide hydrate', 'p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide monohydrate', 'UNII-Q326023R30', 'Tracleer (TN)', 'BOSENTAN [VANDF]', 'BOSENTAN [USP-RS]', 'MLS004774049', 'SCHEMBL617167', 'Tracleer, Bosentan monohydrate', 'BOSENTAN [ORANGE BOOK]', 'CHEBI:31300', 'HY-A0013A', 'BOSENTAN MONOHYDRATE [MI]', 'DTXSID80873178', 'HMS3651P16', 'AMY20448', 'BCP07069', 'CS-M0881', 'Bosentan hydrate, >=98% (HPLC)', 'MFCD09751188', 's3051', 'BOSENTAN MONOHYDRATE [WHO-DD]', 'AKOS015897290', 'AC-4265', 'BOSENTAN MONOHYDRATE [EMA EPAR]', 'CCG-270091', 'CS-1265', 'KS-1231', 'SB17357', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide hydrate', 'SMR003500718', 'B-170', 'FT-0657493', 'SW199648-2', 'A14944', 'D01227', 'J-513868', 'Q27114267', '4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2`-bipyrimidin]-4-yl)benzenesulfonamide hydrate', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)- 2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrate.', ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-, monohydrate"", ""BENZENESULFONAMIDE, 4-(1,1-DIMETHYLETHYL)-N-(6-(2-HYDROXYETHOXY)-5-(2-METHOXYPHENOXY)(2,2'BIPYRIMIDIN)-4-YL)-, MONOHYDRATE"", ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-, hydrate (1:1)"", 'Bosentan', 'Bosentan (hydrate)', '157212-55-0']"	551.183855	1.4309099999999997	both	mcebio	pluskal_mce_1D1_E14_id
ZSBOMTDTBDDKMP-OAHLLOKOSA-N	ZSBOMTDTBDDKMP	Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	Alogliptin	['Alogliptin', '850649-61-5', 'alogliptina', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile', 'Alogliptin [INN]', 'UNII-JHC049LO86', 'alogliptine', 'alogliptinum', 'JHC049LO86', 'SYR322', 'CHEBI:72323', 'HSDB 8203', '2-({6-[(3r)-3-Aminopiperidin-1-Yl]-3-Methyl-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl}methyl)benzonitrile', 'DTXSID90234130', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile', '2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile', '2-((6-((3R)-3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl) benzonitrile', 'vipidia', '1246610-75-2', 'alogliptin tartrate', '2-((6-((3R)-3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile', 'ALOGLIPTIN [MI]', 'ALOGLIPTIN [VANDF]', 'ALOGLIPTIN [WHO-DD]', 'SCHEMBL121028', 'CHEMBL376359', 'GTPL6319', 'BDBM16285', 'HY-A0023A', 'A10BH04', 'DTXCID90156621', 'ZSBOMTDTBDDKMP-OAHLLOKOSA-N', '1347001-80-2', 'AMY22119', 'EX-A5446', 'Alogliptin pound SYR-322 pound(c)', 'MFCD09833196', 's2868', 's5365', 'AKOS025149226', 'CCG-267914', 'CCG-267915', 'CS-1617', 'DB06203', 'NCGC00386215-05', 'AC-26300', 'AS-19582', 'NS00071194', 'SW219186-1', 'EN300-6482025', 'Q4734170', 'BRD-K83003151-057-02-4', '2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile; (R)-2-[6-[3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ylmethyl]benzonitrile; 2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile; Alogliptin', '2-{6-[3(R)-Amino-piperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl}-benzonitrile', 'Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)-', 'Alogliptin (SYR-322)', '850649-62-6', 'Alogliptin (Benzoate)', 'Alogliptin benzoate', 'Nesina', 'SYR 322', 'SYR-322', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile benzoate', '850649-62-6 (benzoate)', 'Alogliptin (as benzoate)', 'EEN99869SC', 'CHEBI:72324', '2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)- pyrimidinyl)methyl)benzonitrile monobenzoate', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;benzoic acid', '6-((3R)-3-aminopiperidin-1-yl)-1-(2-cyanobenzyl)-3-methylpyrimidin-2,4(1H,3H)-dione monobenzoate', 'Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)-, monobenzoate', 'Alogliptin, benzoate', 'Alogliptin benzoate [USAN]', 'UNII-EEN99869SC', 'MFCD09833195', 'Alogliptin benzoate [USAN:JAN]', 'Vipidia (TN)', 'Nesina (TN)', 'alogliptin monobenzoate', 'Alogliptin(SYR-322)', 'SCHEMBL476231', 'CHEMBL227529', 'ALOGLIPTIN BENZOATE [MI]', 'Alogliptin benzoate (JAN/USAN)', 'ALOGLIPTIN BENZOATE [JAN]', 'DTXSID20582095', 'ALOGLIPTIN BENZOATE [VANDF]', 'ALOGLIPTIN BENZOATE [MART.]', 'BCP08885', 'HY-A0023', 'AC-021', 'ALOGLIPTIN BENZOATE [WHO-DD]', 'AKOS015917686', 'CS-0761', 'ALOGLIPTIN BENZOATE [ORANGE BOOK]', '2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile benzoate', 'AS-14073', 'OSENI COMPONENT ALOGLIPTIN BENZOATE', 'KAZANO COMPONENT ALOGLIPTIN BENZOATE', 'Alogliptin pound SYR-322 pound(c)benzoate', 'ALOGLIPTIN BENZOATE COMPONENT OF OSENI', 'AM20090704', 'ALOGLIPTIN BENZOATE COMPONENT OF KAZANO', 'D06553', 'Q27888443', 'SYR 322  benzoate; SYR-322  benzoate; SYR322  benzoate', '(3R)-1-[3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]piperidin-3-aminium benzoate', '2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile benzoate', '2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile monobenzoate', 'Benzoic acid--2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile (1/1)', 'Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1)', 'Alogliptin', 'Alogliptin (Benzoate)', '850649-62-6']	339.169525	1.7042299999999997	positive	mcebio	pluskal_mce_1D1_E14_id
BZEWSEKUUPWQDQ-UHFFFAOYSA-N	BZEWSEKUUPWQDQ	CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1	CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1	dyclonine	"['dyclonine', 'Dyclocaine', '586-60-7', 'Dyclonin', 'Diclonina', 'Dyclocainum', 'Dycloninum', '1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one', 'Dycloninum [INN-Latin]', 'Diclonina [INN-Spanish]', ""4'-Butoxy-3-piperidinopropiophenone"", ""3-Piperidino-4'-butoxypropiophenone"", '1-Propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)-', '1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one', '1-(4-Butoxyphenyl)-3-(1-piperidinyl)-1-propanone', '2-(1-piperidyl)ethyl p-butoxyphenyl ketone', '4-butoxy-beta-piperidinopropiophenone', 'Dyclonine (INN)', 'BRN 0224037', 'CHEBI:4724', 'UNII-078A24Q30O', '4-n-butoxy-beta-(1-piperidyl)propiophenone', ""PROPIOPHENONE, 4'-BUTOXY-3-PIPERIDINO-"", '078A24Q30O', 'DTXSID6047864', '1-propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)', 'DYCLONINE [INN]', 'Dycloninum (INN-Latin)', 'Diclonina (INN-Spanish)', 'Dyclonine [INN:BAN]', 'NCGC00016498-01', 'CAS-536-43-6', '1-Propanone,1-(4-butoxyphenyl)-3-(1-piperidinyl)-', 'Dyclone (Salt/Mix)', 'Tanaclone (Salt/Mix)', 'Spectrum_001016', 'DYCLONINE [MI]', 'Prestwick0_000264', 'Prestwick1_000264', 'Prestwick2_000264', 'Prestwick3_000264', 'Spectrum2_001013', 'Spectrum3_000410', 'Spectrum4_000529', 'Spectrum5_000951', 'DYCLONINE [VANDF]', 'DYCLONINE [WHO-DD]', 'SCHEMBL25773', 'BSPBio_000108', 'BSPBio_001940', 'KBioGR_001137', 'KBioSS_001496', 'DivK1c_000632', 'SPBio_001165', 'SPBio_002327', 'BPBio1_000120', 'GTPL7173', 'CHEMBL1201217', 'DTXCID6027840', 'KBio1_000632', 'KBio2_001496', 'KBio2_004064', 'KBio2_006632', 'KBio3_001160', 'N01BX02', 'R02AD04', 'BZEWSEKUUPWQDQ-UHFFFAOYSA-N', 'NINDS_000632', 'EX-A5489', 'AM9638', 'AKOS000505031', 'DB00645', 'IDI1_000632', 'NCGC00016498-02', 'NCGC00016498-03', 'NCGC00016498-04', 'NCGC00016498-05', 'AC-12286', 'SBI-0051358.P003', 'AB00053467', 'FT-0660914', 'NS00010019', 'C07881', 'D07881', 'AB00053467_13', 'AB00053467_14', 'EN300-25300221', 'Q425386', 'BRD-K72259270-003-05-8', 'BRD-K72259270-003-15-7', 'N8R', 'STK524544', '536-43-6', 'Dyclonine (hydrochloride)', 'Dyclonine hydrochloride', 'Dyclonine HCL', 'Dyclone', 'Dyclothane', 'Dyclocaine hydrochloride', 'Tanaclone', ""4'-Butoxy-3-piperidinopropiophenone hydrochloride"", '1-Propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)-, hydrochloride', 'P-267', 'NSC-23018', '1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride', 'Diclonia', 'Dyclonine hydrochloride [USP]', 'MLS000069532', 'DTXSID6045323', 'ZEC193879Q', 'MFCD00035386', 'SMR000038382', 'Dyclonine hydrochloride (USP)', 'DTXCID4025323', 'WLN: T6NTJ A2VR DO4 &GH', 'CHEBI:4725', 'Dycloninehydrochloride', '1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride', 'Dyclonine, Hydrochloride', 'EINECS 208-633-6', 'NSC 23018', '4-n-Butoxy-.beta.-(1-piperidyl)propiophenone hydrochloride', 'UNII-ZEC193879Q', 'SR-01000000032', 'S 154', 'C 5422', 'Dyclopro (TN)', 'Prestwick_674', 'Dyclone (TN)', 'Piperidine, 1-(2-(4-butoxybenzoyl)ethyl), hydrochloride', 'Opera_ID_1265', 'MLS001077359', 'MLS002222240', 'SCHEMBL317219', 'SPECTRUM1500268', ""Propiophenone, 4'-butoxy-3-piperidino-, hydrochloride"", 'CHEMBL1200478', 'HY-B0364A', 'HMS1568F10', 'HMS1920K06', 'Pharmakon1600-01500268', 'BCP28402', 'NSC23018', 'NSC25588', 'DYCLONINE HYDROCHLORIDE [MI]', 'Tox21_110459', 'CCG-40231', 'NSC-25588', 'NSC756745', 's2041', 'AKOS015951364', 'Tox21_110459_1', 'AC-8346', 'DS-3341', 'DYCLONINE HYDROCHLORIDE [MART.]', 'DYCLONINE HYDROCHLORIDE [VANDF]', 'NSC-756745', 'DYCLONINE HYDROCHLORIDE [USP-RS]', 'DYCLONINE HYDROCHLORIDE [WHO-DD]', 'NCGC00016498-08', 'NCGC00094662-01', 'NCGC00094662-02', 'NCGC00094662-03', 'NCGC00094662-04', 'SY066681', 'D4303', 'DYCLONINE HYDROCHLORIDE [ORANGE BOOK]', 'FT-0625635', 'SW196829-3', 'Dyclonine HCL;Dyclone;Dyclocaine hydrochloride', 'D00735', 'DYCLONINE HYDROCHLORIDE [USP MONOGRAPH]', 'N12006', 'A829700', 'SR-01000000032-4', 'W-105718', 'Q27106453', '4-N-BUTOXY-.BETA.-PIPERIDONOPROPIOPHENONE HYDROCHLORIDE', '1-(4-Butoxyphenyl)-3-(1-piperidinyl)-1-propanone hydrochloride', '1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydron;chloride', '1-PROPANONE, 1-(4-BUTOXYPHENYL)-3-(1-PIPERIDINYL)HYDROCHLORIDE', 'Dyclonine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Dyclonine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'dyclonine', 'Dyclonine (hydrochloride)', '536-43-6']"	289.204179	3.4070800000000023	positive	mcebio	pluskal_mce_1D1_E14_id
DZLOHEOHWICNIL-QGZVFWFLSA-N	DZLOHEOHWICNIL	CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1	CCOC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1	ETOMOXIR	['ETOMOXIR', '124083-20-1', 'R-(+)-Etomoxir', 'Etomoxir [INN]', '(R)-(+)-Etomoxir', 'MSB3DD2XP6', 'R(+)-Etomoxir free acid', 'ethyl (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate', '2-Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester, (2R)-', 'Ethyl (+)-(R)-2-(6-(p-chlorophenoxy)hexyl)glycidate', '(R)-Ethyl 2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate', 'Rac-Etomoxir Ethyl Ester', 'UNII-MSB3DD2XP6', 'C17H23ClO4', '2-OXIRANECARBOXYLIC ACID, 2-(6-(4-CHLOROPHENOXY)HEXYL)-, ETHYL ESTER, (2R)-', 'ETOMOXIR [WHO-DD]', 'Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester, (2R)-', 'SCHEMBL49075', 'GTPL9089', 'CHEMBL2051959', 'CHEBI:95011', 'DTXSID801025772', 'BCP07911', 'BDBM50237625', 'MFCD11227266', '(2R)-2-[6-(4-Chlorophenoxy)hexyl]-2-oxiranecarboxylic acid ethyl ester', 'AKOS028109213', 'CS-0325', 'NCGC00378789-04', 'AC-32627', 'AS-56541', 'HY-50202', 'D71040', 'BRD-K32405725-001-01-0', 'Q27077245', 'ethyl (R)-2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate', 'ETOMOXIR', 'Etomoxir', '124083-20-1']	326.128487	3.5389900000000027	positive	mcebio	pluskal_mce_1D1_E15_id
KFLWBZPSJQPRDD-ONEGZZNKSA-N	KFLWBZPSJQPRDD	O=[N+]([O-])C=Cc1cc2c(cc1)OCO2	O=[N+]([O-])/C=C/c1cc2c(cc1)OCO2	3,4-Methylenedioxy-beta-nitrostyrene	['3,4-Methylenedioxy-beta-nitrostyrene', '1485-00-3', 'MNS', 'Syk Inhibitor III', 'NSC 10120', '22568-48-5', 'NSC 105303', 'NSC 170724', '(E)-5-(2-nitrovinyl)benzo[d][1,3]dioxole', '1,3-Benzodioxole, 5-(2-nitroethenyl)-', '1,3-Benzodioxole, 5-nitrovinyl-', 'CHEMBL596380', '3,4-Methylenedioxyb-Nitrostyrene', 'MFCD00014575', '3,4-Methylenedioxy-.beta.-nitrostyrene', '5-(2-nitroethenyl)-2H-1,3-benzodioxole', '5-(2-Nitro-vinyl)-benzo[1,3]dioxole', '5-[(E)-2-Nitroethenyl]-1,3-benzodioxole', '5-(2-nitrovinyl)-1,3-benzodioxole', '5-[(1E)-2-nitroethenyl]-1,3-benzodioxole', 'NSC 170724;5-(2-Nitrovinyl)benzodioxole', '5-((E)-2-nitroethenyl)-1,3-benzodioxole', '5-[(1E)-2-nitroethenyl)-1,3-benzodioxole', '5-(2-NITRO-VINYL)-BENZO(1,3)DIOXOLE', 'SBB007833', 'BRN 0192350', 'Styrene, 3,4-methylenedioxy-beta-nitro-', 'AI3-02050', '3,4-(methylenedioxy)-beta-nitrostyrene', 'Cyto7E9', '5-[(E)-2-nitroethenyl]-2H-1,3-benzodioxole', '5-19-01-00545 (Beilstein Handbook Reference)', 'SCHEMBL744716', 'GTPL6048', 'HMS560K04', 'DTXSID701276118', 'HMS3229M07', 'HMS3261H16', '3,4-Methylenedioxy-?-nitrostyrene', '3,4-Methylenedioxy-^b-nitrostyrene', 'AMY22069', 'BCP19491', 'CS-M3235', 'MNS, >=98% (HPLC), solid', 'Tox21_500597', 'BDBM50155928', 's4921', '5-(2-nitroethenyl)-1,3-dioxaindane', 'AKOS000268973', 'AKOS017269736', 'CCG-206794', 'LP00597', 'SDCCGSBI-0086714.P002', 'E-2-(3,4-methylenedioxy)-nitrostyrene', '3,4-Methylenedioxy-.omega.-nitrostyrene', 'NCGC00186015-01', 'NCGC00186015-06', 'NCGC00261282-01', '5-(2-Nitroethenyl)-1,3-benzodioxole #', 'HY-78263', 'MS-23043', 'Styrene, 3,4-(methylenedioxy)-b-nitro-', '5-[(E)-2-nitroethenyl]-1,3-dioxaindane', 'MNS (3,4-Methylenedioxy-|A-nitrostyrene)', 'Styrene, 3,4-methylenedioxy-.beta.-nitro-', '1-(2-Nitrovinyl)-3,4-methylenedioxybenzene', '3,4-Methylenedioxy-1-(2-nitrovinyl)benzene', 'Benzene, 2-nitroethenyl, 3,4-methylenedioxy', 'CS-0356752', 'M3390', 'SW219918-1', 'EN300-83338', 'EN300-633485', 'Ethene, 1-(3,4-methylendioxyphenyl)-2-nitro-', 'MNS (3,4-Methylenedioxy-_-nitrostyrene, MDBN)', 'J-008476', 'BRD-K42205652-001-02-7', 'Q27088901', 'Z3103063194', 'MDBN', '5-(2-Nitrovinyl)benzo[d][1,3]dioxole', '5-[(E)-2-Nitrovinyl]-1,3-benzodioxole', 'NSC 170724; 5-(2-Nitrovinyl)benzodioxole', '3,4-Methylenedioxy-beta-nitrostyrene', 'MNS', '1485-00-3']	193.037508	0.6831699999999999	missing	mcebio	pluskal_mce_1D1_E15_id
JFHROPTYMMSOLG-UHFFFAOYSA-N	JFHROPTYMMSOLG	COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1	COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1	GSK256066	['GSK256066', '801312-28-7', 'GSK-256066', '6-[[3-[(DIMETHYLAMINO)CARBONYL]PHENYL]SULFONYL]-4-[(3-METHOXYPHENYL)AMINO]-8-METHYL-3-QUINOLINECARBOXAMIDE', '6-(3-(dimethylcarbamoyl)phenylsulfonyl)-4-(3-methoxyphenylamino)-8-methylquinoline-3-carboxamide', '6-[3-(Dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide', 'GSK256066 free base', 'GSK256066 HCl', '2D6GK059SR', 'CHEMBL570015', '6-((3-(dimethylcarbamoyl)phenyl)sulfonyl)-4-((3-methoxyphenyl)amino)-8-methylquinoline-3-carboxamide', '801312-28-7 (free base)', '13122-87-7', '3-Quinolinecarboxamide, 6-((3-((dimethylamino)carbonyl)phenyl)sulfonyl)-4-((3-methoxyphenyl)amino)-8-methyl-', '801315-14-0', 'GSK 256066', 'UNII-2D6GK059SR', 'C27H26N4O5S', '3gwt', '6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide', 'MLS006011116', 'SCHEMBL1148649', 'DTXSID30230090', 'HMS3656P03', 'BCP02627', 'EX-A2066', 'BDBM50415001', 'MFCD18206923', 's2620', 'AKOS025405260', 'BCP9000740', 'CCG-269844', 'CS-0349', 'DB12137', 'SB19575', 'NCGC00346620-01', 'NCGC00346620-06', 'NCGC00346620-08', 'AC-32928', 'HY-10469', 'SMR004702897', 'NS00070340', 'SW219741-1', 'A839850', 'J-200184', 'Q27254589', 'D-Phenylalanine, N-((phenylmethoxy)carbonyl)-L-phenylalanyl-, methyl ester', '6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-[(3-methoxyphenyl)amino]-8-methyl-quinoline-3-carboxamide', '6-[3-[dimethylamino(oxo)methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methyl-3-quinolinecarboxamide', '1415560-64-3', 'GSK256066 (Trifluoroacetate)', 'GSK256066 2,2,2-trifluoroacetic acid', 'GSK256066 (2,2,2-trifluoroacetic acid)', 'GSK256066 Trifluoroacetate', 'GSK 256066 Trifluoroacetate', '6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid', 'DTXSID80856163', 'CS-1182', 'HY-70069', 'MS-30869', 'GSK-256066;GSK 256066', 'F84904', 'Trifluoroacetic acid--6-[3-(dimethylcarbamoyl)benzene-1-sulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (1/1)', 'GSK256066', 'GSK256066 (Trifluoroacetate)', '1415560-64-3']	518.162391	1.89672	both	mcebio	pluskal_mce_1D1_E15_id
ZKXLQCIOURANAD-UHFFFAOYSA-N	ZKXLQCIOURANAD	CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1	CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1	NBD-556	"['NBD-556', '333353-44-9', 'N1-(4-chlorophenyl)-N2-(2,2,6,6-tetramethylpiperidin-4-yl)oxalamide', ""N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide"", 'CHEMBL254781', 'N1-(4-Chlorophenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide', ""N'-(4-chlorophenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide"", 'CBMicro_035139', 'SCHEMBL1287379', 'DTXSID20364454', 'NBD 556', 'BDBM50333241', 'MFCD00469538', 'AKOS000339835', 'CS-0526', 'NCGC00378746-02', 'NCGC00378746-04', 'AS-75693', 'HY-76648', 'BIM-0034951.P001', 'N1090', 'EN300-221866', 'J-019150', 'BRD-K59747209-001-01-8', 'BRD-K59747209-001-02-6', 'Q27449813', 'Z57324495', ""N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethyl-4-piperidyl)oxamide"", ""N-(4-chlorophenyl)-N''-(2,2,6,6-tetramethylpiperidin-4-yl)-oxalamide"", ""N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethyl-piperidin-4-yl)-oxalamide"", ""Ethanediamide, N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)-"", ""N'-(4-CHLOROPHENYL)-N-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)ETHANEDIAMIDE"", '03G', 'STK042210', 'NBD-556', 'NBD-556', '333353-44-9']"	337.155705	2.32329	positive	mcebio	pluskal_mce_1D1_E15_id
MXDSJQHFFDGFDK-CYBMUJFWSA-N	MXDSJQHFFDGFDK	COc1c(OC(=O)N2CCN(C)CC2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1	COc1c(OC(=O)N2CCN(C)C[C@H]2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1	AZD3759	['AZD3759', '1626387-80-1', 'AZD-3759', 'zorifertinib', '(R)-4-((3-chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl 2,4-dimethylpiperazine-1-carboxylate', '67SX9H68W2', 'AZD 3759', '4-[(3-CHLORO-2-FLUOROPHENYL)AMINO]-7-METHOXYQUINAZOLIN-6-YL (2R)-2,4-DIMETHYLPIPERAZINE-1-CARBOXYLATE', 'UNII-67SX9H68W2', 'CHEMBL3623290', '(2R)-2,4-dimethyl-1-piperazinecarboxylic acid, 4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl ester', '4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate', '[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate', 'ZORIFERTINIB [INN]', 'C22H23ClFN5O3', 'ZORIFERTINIB [WHO-DD]', 'SCHEMBL16010006', 'GTPL10456', 'EX-A720', 'AMY10302', 'BDBM50123453', 'MFCD29058564', 'NSC788121', 'NSC800978', 's7971', 'AKOS027327321', 'CCG-269329', 'CS-5029', 'DB14795', 'NSC-788121', 'NSC-800978', 'compound 1m [PMID: 26313252]', 'NCGC00483922-01', 'NCGC00483922-02', 'AC-29957', 'AS-74755', 'HY-18750', 'A882818', 'Z2471604138', '(2R)-2,4-Dimethyl-1-piperazinecarboxylic acid 4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl ester', '(R)-4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl 2,4-dimethylpiperazine-1-carboxylate', '1-PIPERAZINECARBOXYLIC ACID, 2,4-DIMETHYL-, 4-((3-CHLORO-2-FLUOROPHENYL)AMINO)-7-METHOXY-6-QUINAZOLINYL ESTER, (2R)-', '(2R)-2,4-Dimethylpiperazine-1-carboxylic acid (4-(2-fluoro-3-chloroanilino)-7-methoxyquinazoline-6-yl) ester', 'AZD3759', 'Zorifertinib', '1626387-80-1']	459.147345	2.1947400000000004	both	mcebio	pluskal_mce_1D1_E15_id
KPIIGXWUNXGGCP-UHFFFAOYSA-N	KPIIGXWUNXGGCP	NC(=S)c1ccncc1	NC(=S)c1ccncc1	Thioisonicotinamide	['Thioisonicotinamide', '2196-13-6', 'pyridine-4-carbothioamide', '4-PYRIDINECARBOTHIOAMIDE', 'Isothionicotinamide', '4-Pyridylthiocarboxamide', '4-Pyridylthioamide', 'Isonicotinic acid thioamide', 'Isonicotinamide, thio-', '4-pyridinethioamide', 'Thio-4-pyridinecarboxamide', '4-Pyridinecarboxamide, thio-', 'MFCD00006437', '4-Thioisonicotinicamide', 'HTF7HM3GAS', 'CHEMBL2441351', 'NSC-1607', 'Isonicotinthioamide', 'Amino-4-pyridylmethane-1-thione', 'iso-thionicotinamide', 'NSC 1607', 'EINECS 218-592-6', 'pyridine-4-thioamide', '3264 TH', 'BRN 0002174', 'UNII-HTF7HM3GAS', '4-pyridinethiocarboxamide', 'WLN: T6NJ DYZUS', '4-Pyridinethioamide, 97%', 'SCHEMBL623286', 'ThioisonicotinsA currencyureamid', 'DTXSID2062242', 'SCHEMBL13361631', 'NSC1607', 'Pyridine-4-carbothioic acid amide', 'AMY13345', 'HY-N7130', '4-(AMINOTHIOCARBONYL)PYRIDINE', 'BDBM50499817', 's3686', 'AKOS000180001', 'AB00764', 'CCG-266149', 'BS-11860', 'SY026921', '4-pyridylsulfanylazanide;Thioisonicotinamide', 'CS-0067734', 'FT-0634109', 'NS00015332', 'T0764', 'EN300-35188', '5-22-02-00307 (Beilstein Handbook Reference)', 'A815787', 'W-206693', 'F3284-7847', 'Z317055504', 'InChI=1/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9', '4-Pyridinethioamide 97%', 'ALBB-014817', 'STL301970', 'DB-038117', 'Thioisonicotinamide', 'Thioisonicotinamide', '2196-13-6']	138.025169	0.6610900000000001	positive	mcebio	pluskal_mce_1D1_E15_id
HUJXHFRXWWGYQH-UHFFFAOYSA-O	HUJXHFRXWWGYQH	COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O	COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O	SCHEMBL424527	['SCHEMBL424527', 'FT-0775500', 'Sinapine', '18696-26-9', 'O-sinapoylcholine', 'Sinapoylcholine', 'sinapin', 'Sinapine cation', 'trans-Sinapine', 'Sinapine ion', 'Sinapine [MI]', 'trans-Sinapoylcholine', '4-Hydroxy-3,5-dimethoxycinnamate choline', '09211A0HHL', 'Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethyl-', 'Choline, 4-hydroxy-3,5-dimethoxycinnamate (ester)', 'Cinnamic acid, 4-hydroxy-3,5-dimethoxy-, choline ester', '2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium', '2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethylethanaminium', '2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium', '84123-22-8', 'Ethanaminium, 2-(((2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl-', 'Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl-', 'Sinapine thiocyanate', 'UNII-09211A0HHL', '2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium', 'MEGxp0_001763', 'ACon1_000255', 'CHEBI:16353', 'DTXSID10171957', 'HY-N5077', 's3235', 'AKOS030626997', '2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethylethanaminium', 'AC-34366', 'CS-0032305', 'NS00097137', 'C00933', 'Choline 4-hydroxy-3,5-dimethoxycinnamate, 8CI', 'Q891772', 'Q-100224', 'BRD-K21295184-064-01-0', '2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium', '2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)acryloyl)oxy)-N,N,N-trimethylethan-1-aminium', '2-[[3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]oxy]-N,N,N- trimethylethanaminium, 9CI', '[2-(3,5-Dimethoxy-4-hydroxycinnamoyloxy)ethyl]trimethylaminium', 'SCHEMBL424527', 'Sinapine', '18696-26-9']	310.164899	0.2300600000000002	missing	mcebio	pluskal_mce_1D1_E15_id
XNSAINXGIQZQOO-SRVKXCTJSA-N	XNSAINXGIQZQOO	NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1	NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	protirelin	['protirelin', '24305-27-9', 'Thyroliberin', 'Lopremone', 'Synthetic TRH', 'Rifathyroin', 'Thypinone', 'Thyrotropin-releasing factor', 'TSH-releasing factor', 'Thyrotropic-releasing factor', '5-Oxo-L-prolyl-L-histidyl-L-prolinamide', 'TRH', 'ABBOTT-38579', '11096-37-0', 'Abbott 38579', 'Relefact TRH', 'Synthetic tsh-releasing factor', 'Protirelin, synthetic', 'L-Pyroglutamyl-L-histidyl-L-prolineamide', '117217-40-0', 'L-Prolinamide, 5-oxo-L-prolyl-L-histidyl-', 'Protirelin tartrate', 'FDA 1725', '5-oxo-pro-his-pro-nh2', 'Ro 8-6270/9', 'DTXSID0023533', 'CHEBI:35940', '24305-27-9 (free base)', 'L-Pyroglutamyl-L-histidyl-L-prolinamide', '5Y5F15120W', 'NSC-760113', '(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide', 'NCGC00160616-01', 'L-Pyroglutamyl-L-histidinyl-L-prolinamide', 'A-38579', '(S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide', 'THYREL TRH', 'Protireline', 'Protirelinum', 'TRF', 'Protireline [INN-French]', 'Protirelinum [INN-Latin]', 'Protirelina [INN-Spanish]', 'Thyrefact', 'CCRIS 2593', 'trh-sr', 'Synthetic TRF', 'UNII-5Y5F15120W', 'Human Transferrin', 'Relefact-TRH', 'Protirelin [USAN:INN:BAN:JAN]', 'Stimu-TSH', 'Thyrotropin-releasing factor (pig)', 'EINECS 246-143-4', 'PR 546', 'PR-546', 'Synthetic thyrotropin-releasing factor', 'Pyr-His-Pro-NH2', 'pGlu-His-Pro-NH2', 'Relefact TRH (TN)', 'HOLO-TRANSFERRIN', 'PyroGlu-His-prolinamide', 'TSH-RF', 'PROTIRELIN [INN]', 'PROTIRELIN [JAN]', 'PROTIRELIN [USAN]', 'PROTIRELIN [VANDF]', 'PROTIRELIN [MART.]', 'TRH [MI]', 'CHEMBL1472', 'PROTIRELIN [WHO-DD]', 'SCHEMBL33419', '[3H]-TRH', 'DTXCID403533', 'GTPL2139', 'GTPL3836', 'Siderophilin;partially saturated', 'pyroglutamyl-histidyl-prolinamide', 'Protirelin (JP17/USAN/INN)', 'PROTIRELIN [ORANGE BOOK]', 'SCHEMBL19825647', '[3H]TRH (human, mouse, rat)', 'PROTIRELIN [EP MONOGRAPH]', 'XNSAINXGIQZQOO-SRVKXCTJSA-N', 'BCP12450', 'HY-P0002', 'Synthetic thyrotopin releasing factor', 'Tox21_111939', 'BDBM50072394', 's4680', 'AKOS015994636', 'AKOS040759052', 'CCG-268193', 'DB09421', 'HS-2023', 'NSC 760113', '(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide', 'L-Pyroglutamyl-L-histidyl-L-proline amide', 'CAS-24305-27-9', 'NS00006015', 'C03958', 'C74244', 'D00176', 'Prolinamide, 5-oxo-L-prolyl-L-histidyl-, L-', 'L-PYROGLUTAMYL-L-HISTIDYL-L-PROLINE-AMIDE', '(Pyro)-L-glutamic acid-L-histidine-L-proline-NH2', 'A858244', 'EN300-27034140', 'Q24726011', 'Prolinamide, 1-[N-(5-oxo-L-prolyl)-L-histidyl]-, L-', 'Protirelin, European Pharmacopoeia (EP) Reference Standard', '(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanoyl]pyrrolidine-2-carboxamide', '(2S)-N-[(1S)-2-[(2S)-2-carbamoylpyrrolidino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]-5-keto-pyrrolidine-2-carboxamide', '(2S)-N-[(2S)-1-[(2S)-2-aminocarbonylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide', '(S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide', '1-(3-(1H-Imidazol-5-yl)-2-([(5-oxo-2-pyrrolidinyl)carbonyl]amino)propanoyl)-2-pyrrolidinecarboxamide #', '1-[3-(1H-4-imidazolyl)-2-(5-oxotetrahydro-1H-2-pyrrolylcarboxamido)propanoyl]tetrahydro-1H-2-pyrrolecarboxamide', '2-Pyrrolidinecarboxamide, N-[1-[(2-carbamoyl-1-pyrrolidinyl)carbonyl]-2-imidazol-4-ylethyl]-5-oxo-,', '2-Pyrrolidinecarboxamide, N-[1-[(2-Carbamoyl-1-pyrrolidinyl)carbonyl]-2-imidazol-4-ylethyl]-5-oxo-, (S,S,S)-', 'Protirelina', 'MFCD00038640', '(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide', '120876-23-5', 'Protirelin (acetate)', 'Thyrotropin-releasing-hormone (acetate); TRH (acetate)', 'protirelin', 'Protirelin (acetate)', '120876-23-5']	362.170253	-1.862809999999996	both	mcebio	pluskal_mce_1D1_E15_id
YCGXYGWBHFKQHY-UHFFFAOYSA-N	YCGXYGWBHFKQHY	O=c1cc(-c2ccccc2O)oc2c1cc(O)cc2	O=c1cc(-c2ccccc2O)oc2c1cc(O)cc2	6,2'-Dihydroxyflavone	"[""6,2'-Dihydroxyflavone"", '92439-20-8', ""2',6-DIHYDROXYFLAVONE"", '2,6-dihydroxyflavone', '6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one', '6-hydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one', 'CHEMBL488995', 'SCHEMBL1058712', 'DTXSID50350941', 'YCGXYGWBHFKQHY-UHFFFAOYSA-N', 'HY-N6628', 'MFCD00017676', 'AKOS024283043', 'AS-58612', 'PD001168', 'CS-0040249', 'Q63396113', '4H-1-Benzopyran-4-one, 6-hydroxy-2-(2-hydroxyphenyl)-', ""2',6-Dihydroxyflavone, 97%"", ""6,2'-Dihydroxyflavone"", ""6,2'-Dihydroxyflavone"", '92439-20-8']"	254.057909	2.03783	both	mcebio	pluskal_mce_1D1_E15_id
TYNZGYMGTTUYKZ-UHFFFAOYSA-N	TYNZGYMGTTUYKZ	CCN(CC)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2cc(OC)c(OC)cc12	CCN(CC)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2cc(OC)c(OC)cc12	Targocil	['Targocil', '1200443-21-5', '3-(4-chlorophenylsulfonyl)-N,N-diethyl-7,8-dimethoxy-[1,2,3]triazolo[1,5-a]quinazolin-5-amine', '3-((4-chlorophenyl)sulfonyl)-N,N-diethyl-7,8-dimethoxy-[1,2,3]triazolo[1,5-a]quinazolin-5-amine', 'CHEMBL1086854', 'SCHEMBL10123319', 'DTXSID80659297', 'AYB44321', 'BCP29133', 'AKOS037515543', 'CS-8115', '3-(4-chlorophenyl)sulfonyl-N,N-diethyl-7,8-dimethoxytriazolo[1,5-a]quinazolin-5-amine', 'BS-14539', 'HY-18702', 'D80292', 'A935174', '3-(4-Chlorobenzene-1-sulfonyl)-N,N-diethyl-7,8-dimethoxy[1,2,3]triazolo[1,5-a]quinazolin-5-amine', '3-[(4-Chlorophenyl)sulfonyl]-N,N-diethyl-7,8-dimethoxy[1,2,3]triazolo[1,5-a]quinazolin-5-amine', 'DB-105259', 'A16955', 'Targocil', 'Targocil', '1200443-21-5']	475.108103	1.46302	positive	mcebio	pluskal_mce_1D1_E16_id
DRTQHJPVMGBUCF-CCXZUQQUSA-N	DRTQHJPVMGBUCF	O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	Spongouridine	['Spongouridine', '3083-77-0', 'Arauridine', '1-beta-D-Arabinofuranosyluracil', 'ARABINOFURANOSYLURACIL', 'Uracil arabinoside', 'Ara-U', 'Uracil-beta-D-arabinofuranoside', '1-((2R,3S,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'Arabinosyluracil', 'Spongouridin', 'ZK0WMW5NQF', 'CHEBI:68346', 'MFCD00065998', 'Uridine arabinoside', 'Spongouridine (VAN)', '1-beta-D-Arabinofuranosylpyrimidine-2,4(1H,3H)-dione (Uracil Arabinoside)', 'NSC 68928', '1beta-D-Arabinofuranosyluracil', '1-beta-D-Arabinofurnosyluracil', 'EINECS 221-386-9', 'BRN 0028749', 'NSC-68928', 'Uracil 1-|A-D-arabinofuranoside', 'Uracil, 1-.beta.-D-arabinofuranosyl-', 'Uracil, 1-beta-D-arabinofuranosyl-', '1-beta-D-Arabinofuranosyl-(1H,3H)-pyrimidine-2,4-dione', 'UNII-ZK0WMW5NQF', 'Uracil, 1-beta-D-arabinofuranosyl- (VAN)', '1-eta--rabinofuranosyluracl', '1-b-D-Arabinofuranosyluracil', '1-?-D-Arabinofuranosyluracil', '5-24-06-00136 (Beilstein Handbook Reference)', 'SCHEMBL359587', 'Uracil 1--D-arabinofuranoside', 'Uracil 1-b-D-arabinofuranoside', 'CHEMBL1092065', 'DTXSID80184832', 'DRTQHJPVMGBUCF-CCXZUQQUSA-N', 'uracil-1-beta-D-arabinofuranoside', '1-(beta-D-arabinofuranosyl)uracil', '2,4(1H,3H)-Pyrimidinedione, 1-.beta.-D-arabinofuranosyl-', 'BCP29295', 'HY-N6652', 'URACIL ARABINOSIDE [USP-RS]', 'HG1013', 's4807', 'Uracil 1- beta -D-arabinofuranoside', 'AKOS015969693', 'CCG-266899', '1-| cent-D-ARABINOFURANOSYLURACIL', 'DS-14592', 'CS-0083204', 'NS00076410', 'SW220050-1', 'A820641', 'J-700006', '1-(beta-D-arabinofuranosyl)-pyrimidin-2,4(3H)-dione', 'Q27136843', 'Uracil 1-beta-D-arabinofuranoside, lymphoma antiproliferative', '1-.BETA.-D-ARABINOFURANOSYL-2,4(1H,3H)-PYRIMIDINEDIONE', 'Uracil arabinoside, European Pharmacopoeia (EP) Reference Standard', 'Uracil arabinoside, United States Pharmacopeia (USP) Reference Standard', '1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione', '1-[(2R,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione', '1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', 'Uracil 1-β-D-arabinofuranoside', 'Spongouridine', '1-beta-D-Arabinofuranosyluracil', '3083-77-0']	244.069536	-1.0521200000000002	negative	mcebio	pluskal_mce_1D1_E16_id
VDGOFNMYZYBUDT-YDRCMHEVSA-N	VDGOFNMYZYBUDT	COC(=O)C1=CCC23CCC(C(C)(C=CC=C(C)C(=O)O)OC2=O)C3(OC(C)=O)CC1	COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1	Pseudolaric acid B	['Pseudolaric acid B', '82508-31-4', 'PSEUDOLARICACIDB', '(2E,4E)-5-((3R,4S,4aS,9aR)-4a-acetoxy-7-(methoxycarbonyl)-3-methyl-1-oxo-3,4,4a,5,6,9-hexahydro-1H-4,9a-ethanocyclohepta[c]pyran-3-yl)-2-methylpenta-2,4-dienoic acid', 'CHEMBL218534', 'SCHEMBL16426061', 'EX-A680', 'HMS3648B11', 'HY-N6939', 's5373', 'AKOS030573539', 'CCG-269040', 'CS-0009706', 'SR-01000946401', 'SR-01000946401-1', '(2E,4E)-5-(acetoxy-methoxycarbonyl-methyl-oxo-[?]yl)-2-methyl-penta-2,4-dienoic acid', '(2E,4E)-5-[(7S,1R,8R)-7-Acetyloxy-4-(methoxycarbonyl)-9-methyl-10-oxa-11-oxotricyclo[6.3.2.0<1,7>]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid', 'C23-H28-O8', 'Pseudolaric acid B', 'Pseudolaric Acid B', '82508-31-4']	432.178418	2.8706000000000014	positive	mcebio	pluskal_mce_1D1_E16_id
IECSQLKWZBEUGA-UHFFFAOYSA-N	IECSQLKWZBEUGA	COc1cc2c(cc1)c(=O)c(-c1ccccc1)co2	COc1cc2c(cc1)c(=O)c(-c1ccccc1)co2	7-methoxyisoflavone	['7-methoxyisoflavone', '7-methoxy-3-phenyl-4H-chromen-4-one', '1621-56-3', '7-methoxy-3-phenylchromen-4-one', 'CHEBI:12257', '7-methoxy-3-phenyl-4H-1-benzopyran-4-one', 'Cambridge id 5141113', 'Oprea1_055125', 'MLS001049012', 'SCHEMBL762092', 'CHEMBL563919', 'F0196-0030', 'IFLab1_000565', 'DTXSID00348530', 'IECSQLKWZBEUGA-UHFFFAOYSA-N', 'HMS1413J15', 'HMS2269J15', '7-methoxy-3-phenyl-chromen-4-one', 'AMY33327', 'HY-N6631', 'CCG-47937', 'MFCD00181416', 's1323', 'AKOS002183364', 'IDI1_008784', 'NCGC00142583-01', 'MS-23560', 'SMR000387026', 'CS-0040252', 'EU-0036440', 'FT-0687709', 'F87153', 'AB00129147-15', 'SR-01000416961', 'SR-01000416961-1', 'SR-01000416961-2', 'Q27089390', 'Z57070681', 'InChI=1/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H', '7-Methoxy Isoflavone', 'ACT03988', 'STK893154', 'A17097', '7-methoxyisoflavone', '7-Methoxyisoflavone', '1621-56-3']	252.078644	3.097640000000001	positive	mcebio	pluskal_mce_1D1_E16_id
NZHGWWWHIYHZNX-CSKARUKUSA-N	NZHGWWWHIYHZNX	COc1c(OC)cc(C=CC(=O)Nc2ccccc2C(=O)O)cc1	COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1	tranilast	"['tranilast', '53902-12-8', 'Rizaben', 'trans-Tranilast', '70806-55-2', 'Tranilastum', 'MK 341', 'N-(3,4-Dimethoxycinnamoyl)anthranilic acid', 'Tranilast trans-', 'MK-341', 'Tranilast (trans-)', '(E)-2-(3-(3,4-dimethoxyphenyl)acrylamido)benzoic acid', 'SB-252218', 'HVF50SMY6E', 'NSC-758970', '2-((3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl)amino)benzoic acid', '2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid', 'MLS000028468', 'Tranilast (SB 252218)', '53902-17-3', 'CHEBI:77572', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino]benzoic Acid', 'MFCD00864787', 'NCGC00018185-05', 'SMR000058373', '2-{[(2e)-3-(3,4-Dimethoxyphenyl)prop-2-Enoyl]amino}benzoic Acid', '(E)-2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino]benzoic acid', 'BENZOIC ACID, 2-((3-(3,4-DIMETHOXYPHENYL)-1-OXO-2-PROPENYL)AMINO)-', 'Tranilastum [INN-Latin]', '2-(3-(3,4-dimethoxyphenyl)acrylamido)benzoic acid', 'Tranilast [USAN:INN:JAN]', '2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid', 'Tranpro', '2-({(2E)-3-[3,4-bis(methyloxy)phenyl]prop-2-enoyl}amino)benzoic acid', 'Benzoic acid,2-[[3-(3-methoxy-4-propoxyphenyl)-1-oxo-2-propenyl]amino]-', 'Rizaben (TN)', ""N-(3',4'-dimethoxycinnamoyl)anthranilic acid"", 'SR-01000003092', ""n-(3',4'-dimethoxycinnamoyl) anthranilic acid"", 'UNII-HVF50SMY6E', 'DTXSID7023693', 'Benzoic acid, 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino]-', 'Anthranilic acid, N-(3,4-dimethoxycinnamoyl)-', 'Tranilast- Bio-X', 'MK 341;SB 252218', 'NU-3450', 'TRANILAST [INN]', 'TRANILAST [JAN]', 'TRANILAST [MI]', 'SB 252218', 'TRANILAST [USAN]', 'Opera_ID_1657', 'TRANILAST [MART.]', 'T 0318', 'TRANILAST [WHO-DD]', 'Lopac0_001193', 'SCHEMBL29875', 'BSPBio_003561', 'MLS000759509', 'MLS001065902', 'MLS001077269', 'MLS001424045', 'MLS002207030', 'MLS006010043', 'SPECTRUM1505333', 'CHEMBL415324', 'DTXCID403693', 'GTPL6326', 'Tranilast (JP17/USAN/INN)', 'BDBM21613', 'CHEBI:92320', 'HMS2051F05', 'HMS2089L07', 'HMS2094I21', 'HMS2230F18', 'HMS3263P07', 'HMS3412G17', 'HMS3648A16', 'HMS3676G17', 'HMS3713J04', 'Pharmakon1600-01505333', '(2-Phenylthiazol-5-yl)methylamine', 'AMY14167', 'BCP06359', 'BCP15888', 'HY-B0195', 'Tox21_110836', 'Tox21_501193', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino] benzoic acid', 'AC-940', 'CCG-39992', 'HB1201', 'HSCI1_000076', 'NSC758970', 's5871', 'AKOS002841076', 'Tranilast, >=98% (HPLC), powder', 'DB07615', 'KS-1193', 'LP01193', 'NC00171', 'NSC 758970', 'SDCCGSBI-0051160.P004', 'NCGC00018185-04', 'NCGC00018185-06', 'NCGC00018185-08', 'NCGC00018185-09', 'NCGC00018185-10', 'NCGC00018185-20', 'NCGC00018185-23', 'NCGC00018185-26', 'NCGC00021458-04', 'NCGC00021458-05', 'NCGC00021458-07', 'NCGC00261878-01', 'AC-35254', 'BD164491', ""N-5'"", 'SB252218', 'SBI-0051160.P003', 'CAS-53902-12-8', 'EU-0101193', 'NS00068062', 'S1439', 'SW197551-3', 'N-(3 ,4 -dimethoxycinnamoyl)anthranilic acid', 'D02027', 'AB00382987-18', 'AB00382987-19', 'AB00382987_21', 'A829819', 'A923780', '2-(3,4-Dimethoxy-trans-cinnamoylamino)benzoic acid', 'Q-201849', 'Q2325594', 'SR-01000003092-2', 'SR-01000003092-4', 'SR-01000003092-9', 'BRD-K17849083-001-02-2', 'BRD-K17849083-001-03-0', 'BRD-K19533706-001-01-9', 'Q27164069', 'SR-01000003092-16', '2-[3-(3,4-Dimethoxyphenyl)-acryloylamino]-benzoic acid', '2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid', '2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic Acid', 'tranilast; 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino] benzoic acid', 'D27', 'trans-MK-341; trans-SB 252218', 'tranilast', 'trans-Tranilast', '70806-55-2']"	327.110673	1.6390499999999997	both	mcebio	pluskal_mce_1D1_E16_id
BNJOZDZCRHCODO-UHFFFAOYSA-N	BNJOZDZCRHCODO	COC(=O)CNC(=O)C(=O)OC	COC(=O)CNC(=O)C(=O)OC	DMOG	['DMOG', '89464-63-1', 'dimethyloxalylglycine', 'DIMETHYLOXALOYLGLYCINE', 'Dimethyloxallyl glycine', 'methyl 2-((2-methoxy-2-oxoethyl)amino)-2-oxoacetate', 'dimethyloxaloylglycine (dmog)', 'Dimethyloxaloylglycine(DMOG)', 'methyl 2-[(2-methoxy-2-oxoethyl)amino]-2-oxoacetate', 'N-(2-Methoxy-2-oxoacetyl)glycine methyl ester', 'N-(methoxyoxoacetyl)-glycine, methyl ester', 'Glycine, N-(methoxyoxoacetyl)-, methyl ester', 'METHYL 2-(2-METHOXY-2-OXOETHYLAMINO)-2-OXOACETATE', 'methyl n-[methoxy(oxo)acetyl]glycinate', 'dimethyl oxaloylglycine', 'CHEMBL92309', 'N-oxalylglycine dimethyl ester', 'SCHEMBL3700532', 'DTXSID80339961', 'CHEBI:102218', 'HMS3402K19', 'BCP09050', 'DMOG, >=98% (HPLC)', 'MFCD05865098', 's7483', 'AKOS006227635', 'AB22926', 'CCG-208674', 'NCGC00163397-01', 'NCGC00163397-02', 'NCGC00163397-03', 'AC-32922', 'AS-40798', 'HY-15893', 'methyl N-(2-methoxy-2-oxoacetyl)glycinate', 'D5480', 'FT-0650635', 'EN300-141546', 'methyl [(2-methoxy-2-oxoethyl)carbamoyl]formate', 'methyl[(2-methoxy-2-oxoethyl)amino](oxo)acetate', 'N-(METHOXYOXOACETYL)-GLYCINE METHYL ESTER', 'N-Methoxycarbonylmethyl-oxalamic acid methyl ester', 'Glycine, N-(methoxyoxoacetyl)-, methyl ester (9CI)', 'Oxamic acid, (carboxymethyl)-, dimethyl ester (7CI)', 'Q27178902', 'glycine, N-(2-methoxy-1,2-dioxoethyl)-, methyl ester', 'Z275980698', '2-(methoxycarbonylmethylamino)-2-oxo-acetic acid methyl ester', 'dimethyl oxalylglycine', 'methyl 2-(2-methoxy-2-oxoacetamido)acetate', 'A13998', 'DMOG', 'DMOG', '89464-63-1']	175.048072	-1.551399999999999	missing	mcebio	pluskal_mce_1D1_E16_id
JFVZFKDSXNQEJW-CQSZACIVSA-N	JFVZFKDSXNQEJW	CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	Tenofovir disoproxil	['Tenofovir disoproxil', '201341-05-1', 'PMPA prodrug', 'Bis(POC)PMPA', '9-((R)-2-((Bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine', '(r)-bis(poc)pmpa', 'bis-POC-PMPA', 'tenofovir bis(isopropyloxycarbonyloxymethyl) ester', 'F4YU4LON7I', 'CHEBI:63717', '[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate', 'GS-4331', 'Tenofovirdisoproxil', '2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, 1,9-bis(1-methylethyl) ester, 5-oxide', 'bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate', 'C19H30N5O10P', 'UNII-F4YU4LON7I', '9-[(r)-2-[[bis[[(isopropoxycarbonyl)oxy]methoxy]phosphinyl]methoxy]propyl]adenine', 'tenofovir-disoproxil', '2,4,6,8-TETRAOXA-5-PHOSPHANONANEDIOIC ACID, 5-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-, 1,9-BIS(1-METHYLETHYL) ESTER, 5-OXIDE', 'Tenofovir (Disoproxil)', 'CHEMBL1538', 'SCHEMBL52793', 'MLS006010919', 'DTXSID5052757', 'BDBM77145', 'Bis(POC)-PMPA;GS 4331', 'JFVZFKDSXNQEJW-CQSZACIVSA-N', 'Bis(isopropyloxymethylcarbonyl)PMPA', 'AMY11134', 'HY-13782A', 'MFCD00952920', 's5959', 'TENOFOVIR DISOPROXIL [WHO-DD]', 'AKOS015895093', 'Viread(TM) (*1:1 Fumarate salt*)', 'CS-5922', 'DB00300', 'TENOFOVIR DISOPROXIL [EMA EPAR]', 'NCGC00183876-02', 'TENOFOVIR DISOPROXIL (GS 4331)', '[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate', 'SMR004701787', 'GS 4331-05 (*1:1 Fumarate salt*)', 'NS00001725', 'STRIBILD COMPONENT TENOFOVIR DISOPROXIL', 'TELURA COMPONENT OF TENOFOVIR DISOPROXIL', 'AB01568241_01', 'EN300-7361867', 'A814272', 'J-519478', 'Q27132753', 'TENOFOVIR BIS(ISOPROPYLOXYCARBONYLOXYMETHYL) ESTER [MI]', '9-[(R)-2-[[Bis[[(isopropoxycarbonyl)oxy] methoxy]phosphinyl]methoxy]propyl]adenine', '(R)-(((((1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene) diisopropyl bis(carbonate)', '(R)-(((((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene)diisopropyldicarbonate', '(R)-(((1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)phosphoryl)bis(oxy)bis(methylene) isopropyl dicarbonate', 'bis({[(propan-2-yloxy)carbonyl]oxy}methyl) {[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate', '(R)-(((((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene) diisopropyl dicarbonate', 'Bis(POC)-PMPA; GS 4331', 'Tenofovir disoproxil', 'Tenofovir Disoproxil', '201341-05-1']	519.173029	2.22657	positive	mcebio	pluskal_mce_1D1_E16_id
WVSBGSNVCDAMCF-UHFFFAOYSA-N	WVSBGSNVCDAMCF	O=C(O)c1c(C2CCCC2)cc(-c2c[nH]c3c2cc(-c2ccccc2)cn3)cc1	O=C(O)c1c(C2CCCC2)cc(-c2c[nH]c3c2cc(-c2ccccc2)cn3)cc1	890842-28-1	['890842-28-1', 'GSK 650394', 'GSK650394', 'GSK-650394', '2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid', 'CHEMBL558642', '56887611DJ', '2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl-benzoic acid', 'Benzoic acid, 2-cyclopentyl-4-(5-phenyl-1H-pyrrolo(2,3-b)pyridin-3-yl)-', '2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid.', 'UNII-56887611DJ', 'DXV', 'MLS006010262', 'GTPL8040', 'SCHEMBL3767908', 'CHEBI:95066', 'DTXSID60237532', 'HMS2043A20', 'HMS3413P22', 'HMS3653A19', 'HMS3677P22', 'HMS3743K03', 'BCP08392', 'EX-A2233', 'BDBM50296011', 'MFCD12828779', 's7209', 'AKOS024457693', 'CCG-265020', 'CS-1853', 'NCGC00250410-01', 'NCGC00250410-12', 'NCGC00250410-15', 'AC-32637', 'AS-16796', 'HY-15192', 'SMR004701335', 'FT-0742103', 'SW219479-1', 'C76995', 'BRD-K14991967-001-01-8', 'Q27077915', '2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-benzoic acid', 'DA-01459', 'J3.540.996C', '890842-28-1', 'GSK 650394', '890842-28-1']	382.168128	4.954820000000003	both	mcebio	pluskal_mce_1D1_E16_id
LLXISKGBWFTGEI-HXUWFJFHSA-N	LLXISKGBWFTGEI	CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1	CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@]1(CCCN)c1ccccc1	(R)-Filanesib	['(R)-Filanesib', '885060-08-2', 'ARRY-520 (R enantiomer)', '(R)-ARRY-520', '(2R)-2-(3-AMINOPROPYL)-5-(2,5-DIFLUOROPHENYL)-N-METHOXY-N-METHYL-2-PHENYL-1,3,4-THIADIAZOLE-3-CARBOXAMIDE', 'SCHEMBL369001', 'DTXSID50673046', 'HY-15187A', 'MFCD18633235', 'AKOS027282686', 'NCGC00346464-01', 'MS-27381', '(2R)-2-(3-Aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3(2H)-carboxamide', 'ARRY-520 R enantiomer', 'A15001', '1,3,4-Thiadiazole-3(2H)-carboxamide, 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-, (2R)-', '(R)-Filanesib', '(R)-Filanesib', '885060-08-2']	420.143153	3.770880000000002	positive	mcebio	pluskal_mce_1D1_E16_id
SEKOTFCHZNXZMM-UHFFFAOYSA-N	SEKOTFCHZNXZMM	CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12	CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12	HS-173	['HS-173', '1276110-06-5', 'Ethyl 6-(5-(phenylsulfonamido)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate', 'HS 173', 'CHEMBL1765463', 'HS173', '2758X982JL', 'ethyl 6-(5-benzenesulfonamidopyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate', 'ethyl 6-[5-(benzenesulfonamido)pyridin-3-yl]imidazo[1,2-a]pyridine-3-carboxylate', 'Imidazo(1,2-a)pyridine-3-carboxylic acid, 6-(5-((phenylsulfonyl)amino)-3-pyridinyl)-, ethyl ester', 'Imidazo[1,2-a]pyridine-3-carboxylic acid, 6-[5-[(phenylsulfonyl)amino]-3-pyridinyl]-, ethyl ester', 'GTPL8243', 'SCHEMBL20768095', 'UNII-2758X982JL', 'EX-A320', 'HMS3653I16', 'BBC11006', 'BCP09225', 'BDBM50341493', 'MFCD28023584', 's7356', 'AKOS026750419', 'CCG-268913', 'CS-6015', 'SB19242', 'Ethyl 6-(5-(Phenylsulfonamido)pyridin-3-yl)imidazo[1,2-a]-pyridine-3-carboxylate', 'NCGC00386329-02', 'AC-35309', 'AS-74644', 'HY-15868', 'FT-0700155', 'SW219873-1', 'EN300-202619', 'J-690118', 'Q27077993', 'Z1939360435', 'ethyl 6-[5-(benzenesulfonamido)-3-pyridyl]imidazo[1,2-a]pyridine-3-carboxylate', 'DA-36979', 'J3.560.887G', 'HS-173', 'HS-173', '1276110-06-5']	422.104876	2.23624	both	mcebio	pluskal_mce_1D1_E16_id
GLNWREBYRLDPQP-MHZLTWQESA-N	GLNWREBYRLDPQP	O=C(CCCCCCC(=O)Nc1ccc(CNC(C(=O)OC2CCCC2)c2ccccc2)cc1)NO	O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO	Tefinostat	['Tefinostat', '914382-60-8', 'Tefinostat [INN]', 'chr-2845', 'UNII-ZAU91150SB', 'ZAU91150SB', 'Cyclopentyl (2S)-2-(((4-(8-(hydroxyamino)-8-oxooctanamido)phenyl)methyl)amino)-2-phenylacetate', 'Benzeneacetic acid, alpha-(((4-((8-(hydroxyamino)-1,8-dioxooctyl)amino)phenyl)methyl)amino)-, cyclopentyl ester, (alphas)-', 'cyclopentyl (S)-2-((4-(8-(hydroxyamino)-8-oxooctanamido)benzyl)amino)-2-phenylacetate', 'cyclopentyl (2S)-2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-phenylacetate', 'TEFINOSTAT [WHO-DD]', 'SCHEMBL1491466', 'CHEMBL4297582', 'CHR2845', 'DTXSID00238568', 'AKOS040742703', 'DB15321', 'MS-29212', 'HY-106409', 'CS-0025742', 'Q27295241', 'BENZENEACETIC ACID, .ALPHA.-(((4-((8-(HYDROXYAMINO)-1,8-DIOXOOCTYL)AMINO)PHENYL)METHYL)AMINO)-, CYCLOPENTYL ESTER, (.ALPHA.S)-', 'Tefinostat', 'Tefinostat', '914382-60-8']	495.273321	4.2977700000000025	both	mcebio	pluskal_mce_1D1_E17_id
JVHXJTBJCFBINQ-ADAARDCZSA-N	JVHXJTBJCFBINQ	CCOc1ccc(Cc2c(Cl)ccc(C3OC(CO)C(O)C(O)C3O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	Dapagliflozin	['Dapagliflozin', '461432-26-8', 'BMS-512148', 'Forxiga', 'BMS 512148', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Dagagflozin', 'UNII-1ULL0QJ8UC', '1ULL0QJ8UC', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol', 'CHEBI:85078', 'LYN-045', '(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol', 'CHEMBL429910', 'DTXSID20905104', 'Dapagliflozin [USAN:INN]', 'QTERNMET COMPONENT DAPAGLIFOZIN', 'DAPAGLIFLOZIN COMPONENT QTERNMET', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'QTERNMET XR COMPONENT DAPAGLIFLOZIN', 'DAPAGLIFLOZIN COMPONENT OF QTERNMET XR', 'Forxiga (TN)', 'D-Glucitol, 1,5-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-, (1S)-', 'CHEMBL3125458', 'BMS512148', '(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Dapagliflozin [USAN]', 'dapagliflozine', 'dapagliflozinum', 'Dapagliflozina', '(1S)-1,5-anhydro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)-D-glucitol', '(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', 'DAPAGLIFLOZIN?', 'S1548_Selleck', 'C-aryl glucoside, 6', 'DAPAGLIFLOZIN [MI]', 'DAPAGLIFLOZIN [INN]', 'Dapagliflozin (USAN/INN)', '2-(3-(4-Ethoxybenzyl)-4-chlorophenyl)-6-hydroxymethyltetrahydro-2H-pyran-3,4,5-triol', 'DAPAGLIFLOZIN [VANDF]', 'SCHEMBL157820', 'DAPAGLIFLOZIN [WHO-DD]', 'GTPL4594', 'BDBM20880', 'A10BK01', 'EX-A005', 'JVHXJTBJCFBINQ-ADAARDCZSA-N', 'BCPP000265', 'DTXCID101334207', 'DAPAGLIFLOZIN [ORANGE BOOK]', 'AMY18541', 'BDBM50448923', 'MFCD13182359', 's1548', 'AKOS005145763', 'BCP9000583', 'BL-0052', 'BMS5121458', 'CCG-229917', 'CS-0781', 'DB06292', 'EX-7214', 'NCGC00250402-09', 'AC-24699', 'BD164346', 'HY-10450', 'NS00099173', 'A25150', 'C22193', 'D08897', 'EN300-7407160', 'Q409898', 'J-500392', 'BRD-K58160573-001-01-3', 'BRD-K58160573-001-05-4', 'Z2235801883', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol; (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; (2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; BMS 512148; Dapagliflozin; Farxiga', '(2S, 3R, 4R, 5S, 6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol;BMS-512148', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', 'LE6', '1-[3-(beta-D-Glucopyranosyl)-6-chlorobenzyl]-4-ethoxybenzene', 'Dapagliflozin', 'Dapagliflozin', '461432-26-8']	408.133966	1.2178599999999995	negative	mcebio	pluskal_mce_1D1_E17_id
RIUPLDUFZCXCHM-UHFFFAOYSA-N	RIUPLDUFZCXCHM	O=c1oc2c(ccc(O)c2)c2c1cc(O)cc2	O=c1oc2c(ccc(O)c2)c2c1cc(O)cc2	urolithin A	"['urolithin A', '1143-70-0', '3,8-dihydroxy-6H-benzo[c]chromen-6-one', '3,8-Dihydroxyurolithin', '3,8-Dihydroxy-6H-dibenzo(b,d)pyran-6-one', '6H-Dibenzo[b,d]pyran-6-one, 3,8-dihydroxy-', '3,8-dihydroxybenzo[c]chromen-6-one', '3,8-Hydroxydibenzo-alpha-pyrone', 'ILJ8NEF6DT', '3,8-dihydroxy-6h-dibenzo[b,d]pyran-6-one', 'MFCD20275235', '6H-Dibenzo(b,d)pyran-6-one, 3,8-dihydroxy-', '3,8-DIHYDROXYBENZO(C)CHROMEN-6-ONE', 'Mitopure', 'urolithin-A', 'Uro-A', 'UNII-ILJ8NEF6DT', '3,8-dihydroxy-urolithin', 'SCHEMBL803408', 'CHEMBL1836264', 'DTXSID40150694', 'CHEBI:168442', 'RIUPLDUFZCXCHM-UHFFFAOYSA-N', 'Urolithin A, >=97% (HPLC)', 'EX-A4345', 's5312', 'AKOS028108778', 'CCG-266776', 'CS-6305', 'DB15464', 'AC-31959', 'DS-19328', 'SY070232', 'HY-100599', 'FT-0778244', 'Y10574', 'EN300-7415486', 'A901528', 'J-003086', 'Q15634120', ""2-Biphenylcarboxylic acid, 2',4,4'-trihydroxy-, delta-lactone"", 'DB-122496', 'urolithin A', 'Urolithin A', '1143-70-0']"	228.042259	1.4756299999999998	missing	mcebio	pluskal_mce_1D1_E17_id
RICZEKWVNZFTNZ-LFGITCQGSA-N	RICZEKWVNZFTNZ	CCCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	Narlaprevir	['Narlaprevir', '865466-24-6', 'SCH 900518', 'SCH-900518', 'SCH900518', 'Arlansa', '(1R,2S,5S)-3-(N-(((1-((tert-butylsulfonyl)methyl)cyclohexyl)amino)carbonyl)-3-methyl-l- valyl)-N-((1s)-1-((cyclopropylamino)(oxo)acetyl)pentyl)-6,6-dimethyl-3- azabicyclo(3.1.0)hexane-2-carboxamide', '2857LA2O07', '(1R,2S,5S)-N-((1S)-1-(2-(cyclopropylamino)-2-oxoacetyl)pentyl)-3-((2S)-2-(((1-(((1,1- dimethylethyl)sulfonyl)methyl)cyclohexyl)carbamoyl)amino)-3,3-dimethylbutanoyl)-6,6- dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxamide', '3-Azabicyclo(3.1.0)hexane-2-carboxamide, N-((1S)-1-(2-(cyclopropylamino)-2- oxoacetyl)pentyl)-3-((2s)-2-((((1-(((1,1-dimethylethyl)sulfonyl)methyl)cyclohexyl) amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-, (1R,2S,5S)-', '(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-3-[N-({1-[(tert-Butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', 'Narlaprevir [USAN]', 'Narlaprevir [USAN:INN]', 'narlaprevirum', 'UNII-2857LA2O07', 'NARLAPREVIR [INN]', 'Narlaprevir (USAN/INN)', 'NARLAPREVIR [WHO-DD]', 'SCHEMBL583183', 'CHEMBL1255891', 'GTPL11572', 'TQP0852', 'CHEBI:173104', 'DTXSID801025746', 'EX-A5389', 'BDBM50537558', 'AKOS030526949', 'CS-0445', 'NCGC00378650-01', 'HY-10300', 'MS-31189', 'D09644', 'F84170', 'A916277', 'Q27254268', '(1R,2S,5S)-3-((S)-2-(3-(1-((tert-butylsulfonyl)methyl)cyclohexyl)ureido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-3-{(2S)-2-[({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)amino]-3,3-dimethylbutanoyl}-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1S,4S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[2-(cyclopropylamino)-2-oxo-acetyl]pentyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide', '(3S)-N-CYCLOPROPYL-3-{[(1R,2S,5S)-3-[(2S)-3,3-DIMETHYL-2-[({1-[(2-METHYLPROPANE-2-SULFONYL)METHYL]CYCLOHEXYL}CARBAMOYL)AMINO]BUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXAN-2-YL]FORMAMIDO}-2-OXOHEPTANAMIDE', 'Narlaprevir', 'Narlaprevir', '865466-24-6']	707.42917	3.622200000000004	both	mcebio	pluskal_mce_1D1_E17_id
ATKZKAYWARYLBW-UHFFFAOYSA-N	ATKZKAYWARYLBW	COc1c(N2CCNCC2)cc(S(=O)(=O)Nc2c(OC)c(Cl)cc(Cl)c2)cc1	COc1c(N2CCNCC2)cc(S(=O)(=O)Nc2c(OC)c(Cl)cc(Cl)c2)cc1	SB-399885	['SB-399885', 'SB399885', '402713-80-8', 'SB 399885 HYDROCHLORIDE', 'N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-(1-piperazinyl)benzenesulfonamide', 'N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide', 'N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-(piperazin-1-yl)benzene-1-sulfonamide', 'SB 399885', 'N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-(1-piperazinyl)benzenesulfonamide hydrochloride', 'SB-399,885', '5BH7TN3FWY', 'SB399885 hydrochloride', 'C18H21Cl2N3O4S.HCl', 'GTPL3241', 'SCHEMBL5459605', 'CHEMBL1210710', 'DTXSID60437717', 'ATKZKAYWARYLBW-UHFFFAOYSA-N', 'BCP28069', 'CRA71381', 'BDBM50419052', 'HB1756', 'AKOS024457466', 'NCGC00378790-01', 'TS-08069', 'HY-105896', 'CS-0026882', 'Q856068', 'Benzenesulfonamide, N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-(1-piperazinyl)-', 'N-(3,5-Dichloro-2-methoxy-phenyl)-4-methoxy-3-piperazin-1-yl-benzenesulfonamide', 'N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-(piperazin-1-yl)benzenesulfonamide', 'n-[3,5-dichloro-2-(methoxy)phenyl]-4-(methoxy)-3-(1-piperazinyl)benzenesulfonamide', 'SB399885 HCl; SB399885; SB399885 Hydrochloride; SB 399885; SB-399885', 'N-(3,5-Dichloro-2-methoxyphenyl)-4- methoxy-3-(1-piperazinyl)benzenesulfonamide hydrochloride', '402713-81-9', 'SB-399885 hydrochloride', 'SB-399885 HCl', 'SB 399885 HCl', 'SB399885 HCl', 'N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-(1-piperazinyl)benzenesulfonamidehydrochloride', 'N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride', '402713-80-8(SB399885), 402713-81-9 (SB399885 HCl).', 'SCHEMBL3202031', 'EX-A2291', 'AKOS027323835', 'CS-8160', 'N-(3,5-dichloro-2-methoxy-phenyl)-4-methoxy-3-piperazin-1-yl-benzenesulfonamide Hydrochloride', 'DA-42521', 'MS-28981', 'HY-103099', 'FT-0769055', 'A14102', 'A16971', 'N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-(piperazin-1-yl)benzenesulfonamide hydrochloride', 'SB-399885', 'SB-399885 hydrochloride', '402713-81-9']	445.062983	1.4269499999999995	both	mcebio	pluskal_mce_1D1_E17_id
HWVNEWGKWRGSRK-UHFFFAOYSA-N	HWVNEWGKWRGSRK	Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3cc(F)c(C(F)(F)F)cc3)s2)c1	Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3cc(F)c(C(F)(F)F)cc3)s2)c1	GW0742	['GW0742', '317318-84-6', 'GW 0742', 'GW-0742', '{4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid', 'GW610742', 'GW0742X', 'GW-0742X', '4PZK9FJC4Z', 'CHEMBL38508', 'DTXSID9040760', 'CHEBI:79991', '2-(4-(((2-(3-Fluoro-4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methyl)thio)-2-methylphenoxy)acetic acid', '2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid', '(4-(((2-(3-FLUORO-4-(TRIFLUOROMETHYL)PHENYL)-4-METHYL-1,3-THIAZOL-5-YL)METHYL)SULFANYL)-2-METHYLPHENOXY)ACETIC ACID', '[4-[[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methyl phenoxy]-acetic acid', '[4-[[[2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methylphenoxy]acetic acid', 'SR-05000000447', '3tkm', 'GW 0742X', 'GWdelta 0742', 'GW 610742', 'GW-610742', 'UNII-4PZK9FJC4Z', 'MLS006011159', 'GTPL2686', 'SCHEMBL2064674', 'DTXCID7020760', 'HMS3268D14', 'HMS3413O09', 'HMS3649P06', 'HMS3653P19', 'HMS3677O09', 'HMS3886B04', 'BCP21281', 'EX-A2515', 'Tox21_302411', 'BDBM50127222', 'MFCD07369423', 's8020', 'AKOS016004952', 'CCG-269458', 'CS-5560', 'SB19570', 'NCGC00092344-01', 'NCGC00092344-02', 'NCGC00092344-03', 'NCGC00092344-04', 'NCGC00092344-05', 'NCGC00092344-07', 'NCGC00255420-01', '4-[[[2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methylphenoxy] Acetic Acid', '4-[2-(3-Fluoro-4-trifluoromethyl-phenyl)-4-methyl-thiazol-5-ylmethylsulfanyl]- 2-methyl-phenoxy}-acetic acid', 'AC-31447', 'AS-55910', 'HY-13928', 'SMR001822855', 'GW0742, >=98% (HPLC)', 'CAS-317318-84-6', 'FT-0669085', 'SW203822-2', 'D70682', 'A936202', 'J-018520', 'SR-05000000447-2', 'SR-05000000447-3', 'BRD-K82983861-001-01-9', 'Q15409438', '{4-[2-(3-Fluoro-4-trifluoromethyl-phenyl)-4-methyl-thiazol-5-ylmethylsulfanyl]-2-methyl-phenoxy}-acetic acid', '2-(4-(((2-(3-fluoro-4-(trifluoromethyl)phenyl)-4-methyl-5-thiazolyl)methyl)thio)-2-methylphenoxy)acetic acid', '2-{2-methyl-4-[({4-methyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid', '2-{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid', 'GW0', '2-[4-[[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methylphenoxy]acetic acid', 'A14958', 'GW0742', 'GW0742', '317318-84-6']	471.058598	5.171260000000004	both	mcebio	pluskal_mce_1D1_E17_id
WCKZRLOUKYFJDY-UHFFFAOYSA-N	WCKZRLOUKYFJDY	CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O	CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O	956590-23-1	['956590-23-1', 'UNBS5162', 'UNBS-5162', 'UNBS 5162', '1-(2-(2-(dimethylamino)ethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-5-yl)urea', 'JY9JF7D78N', '[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea', 'Urea, N-(2-(2-(dimethylamino)ethyl)-2,3-dihydro-1,3-dioxo-1H-benz(de)isoquinolin-5-yl)-', 'UNII-JY9JF7D78N', 'WCKZRLOUKYFJDY-UHFFFAOYSA-N', 'SCHEMBL4188839', 'SCHEMBL4188846', 'CHEMBL4303530', 'EX-A460', 'BCP23948', 'UNBS5162;UNBS 5162', 'MFCD22380608', 's8869', 'AKOS026750504', 'CS-3379', 'AC-35979', 'BS-17981', 'HY-16509', 'FT-0700422', 'F17359', 'A858960', 'J-690410', 'Q27281742', 'n-{2-[2-(dimethylamino)ethyl]-1,3-dioxo-2,3-dihydro-1h-benzo[de]isoquinolin-5-yl}urea', 'UNBS 5162;UNBS-5162', 'DA-40120', '956590-23-1', 'UNBS5162', '956590-23-1']	326.13789	0.5695499999999998	both	mcebio	pluskal_mce_1D1_E17_id
YHHFKWKMXWRVTJ-OQKWZONESA-N	YHHFKWKMXWRVTJ	Clc1cnc(NN=C(c2ccccc2)c2ccccn2)cc1	Clc1cnc(N/N=C(\c2ccccc2)c2ccccn2)cc1	199596-05-9	['199596-05-9', 'JIB-04', '(E)-5-chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)pyridine', 'NSC693627', 'JIB 04', '5-chloro-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]pyridin-2-amine', 'Z-JIB-04', 'CHEMBL1982368', 'NSC-693627', '5-Chloro-2-[(E)-2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl]pyridine', '5-Chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazineyl)pyridine', 'Methanone, phenyl-2-pyridinyl-, 2-(5-chloro-2-pyridinyl)hydrazone, (E,E)-', 'NSC 693627', '(Z)-1-(5-chloropyridin-2-yl)-2-(phenyl(pyridin-2-yl)methylene)hydrazine', 'C17H13ClN4', 'JIB-04, NSC 693627', 'JIB-04 Z-isomer', 'starbld0004977', 'SCHEMBL17670544', 'JHDM Inhibitor VII, JIB-04', '5-chloro-2-[(2Z)-2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl]pyridine', 'BCP13580', 'EX-A2080', 'ZHA59605', 'BDBM50498665', 'HB1410', 'MFCD26936344', 'MFCD28347704', 'NSC817124', 's7281', 'AKOS024458442', 'Jib-04 (nsc 693627) -z', 'JIB04 (NSC693627)', 'CCG-267567', 'NSC-817124', 'JIB-04; NSC 693627', 'AC-33139', 'AS-16545', 'HY-13953', 'EN300-7406031', '5-chloro-2-[(2E)-2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl]pyridine', 'A13806', '(E)-(2-Pyridyl)phenyl ketone (5-chloro-2-pyridyl)hydrazone', '(Z)-(2-Pyridyl)phenyl ketone (5-chloro-2-pyridyl)hydrazone', '199596-05-9', 'JIB-04', '199596-05-9']	308.082874	3.5044700000000013	positive	mcebio	pluskal_mce_1D1_E17_id
BLIJXOOIHRSQRB-PXYINDEMSA-N	BLIJXOOIHRSQRB	CC(Cn1ccc(-c2cc(Cl)c(C#N)cc2)n1)NC(=O)c1n[nH]c(C(C)O)c1	CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1	Darolutamide	['Darolutamide', 'ODM-201', '1297538-32-9', 'Nubeqa', 'BAY-1841788', 'BAY1841788', 'N-((S)-1-(3-(3-Chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'X05U0N2RCO', 'BAY 1841788', 'Darolutamide [USAN]', 'UNII-X05U0N2RCO', 'ODM201', 'BAY-1841788)', 'ODM-201;BAY-1841788', '1H-Pyrazole-3-carboxamide, N-((1S)-2-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)-1-methylethyl)-5-(1-hydroxyethyl)-', 'C19H19ClN6O2', 'example 56 (US9657003)', 'example 56 [US9657003]', '1H-Pyrazole-3-carboxamide, N-[(1S)-2-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]-5-(1-hydroxyethyl)-', 'N-((2S)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-5-((1RS)-1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'N-((S)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)-propan-2-yl)-3-(1-hydroxyethyl)-1H-pyrazole-5-carboxamide', 'N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'darolutamida', 'darolutamidum', 'Nebeqa', 'N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-2H-pyrazole-3-carboxamide', 'Nebeqa (TN)', 'Antiandrogen ODM-201', 'DAROLUTAMIDE [MI]', 'ODM-201(Darolutamide)', 'DAROLUTAMIDE [INN]', 'DAROLUTAMIDE [JAN]', 'Darolutamide (ODM-201)', 'DAROLUTAMIDE [WHO-DD]', 'Darolutamide (JAN/USAN/INN)', 'SCHEMBL1814935', 'CHEMBL4297185', 'SCHEMBL13733117', 'GTPL10439', 'EX-A759', 'L02BB06', 'BLIJXOOIHRSQRB-PXYINDEMSA-N', 'BDBM309979', 'DAROLUTAMIDE [ORANGE BOOK]', 'DTXSID101027953', 'BDBM50556205', 'MFCD29472270', 'NSC825331', 'AKOS030526387', 'CCG-268640', 'CS-5174', 'DB12941', 'NSC-825331', 'NCGC00484078-01', 'AC-32628', 'AS-75032', 'HY-16985', 'S7559', 'D11045', 'US9657003, 56', 'A888821', 'J-690121', 'Q25091391', 'Z2512157889', '1-[(2S)-2-Butanyl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-3-methyl-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-car boxamide', 'N-((2S)-1-(3-(3-CHLORO-4-CYANOPHENYL)-1H-PYRAZOL- 1-YL)PROPAN-2-YL)-5-((1RS)-1-HYDROXYETHYL)-1H-PYRAZOLE- 3-CARBOXAMIDE', 'N-((S)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol -1-yl)propan-2-yl)-3-(1-hydroxyethyl)-1H-pyrazole-5-carboxamide', 'N-((S)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-3-(1-hydroxyethyl)-1H-pyrazole-5-carboxamide', 'N-((S)-1-(3-(3-Chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-5-(1-hydroxy-ethyl)-1H-pyrazole-3-carboxamide', 'N-[(1S)-2-[3-(3-chloro-4-cyano-phenyl)pyrazol-1-yl]-1-methyl-ethyl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'J3.501.129C', 'ODM-201; BAY-1841788', 'Darolutamide', 'Darolutamide', '1297538-32-9']	398.125802	2.12593	both	mcebio	pluskal_mce_1D1_E17_id
SZRPDCCEHVWOJX-UHFFFAOYSA-N	SZRPDCCEHVWOJX	Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1	Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1	Pirinixic acid	['Pirinixic acid', '50892-23-4', 'WY-14643', '[4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio]acetic acid', 'Wyeth 14,643', 'Wy 14643', 'WY-14,643', 'WY14643', 'Pirinixic acid [INN]', '(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid', 'NSC-310038', 'NSC 310038', 'DTXSID4020290', 'NSC310038', '((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetic acid', 'Acetic acid, ((4-chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)-', '86C4MRT55A', 'CHEMBL295416', 'CHEBI:32509', '2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid', 'ACETIC ACID, ((4-CHLORO-6-(2,3-XYLIDINO)-2-PYRIMIDINYL)THIO)-', 'Acetic acid, [[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-', 'MFCD00191335', 'NCGC00014702-03', '({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid', '2-((4-Chloro-6-((2,3-dimethylphenyl)amino)pyrimidin-2-yl)thio)acetic acid', '2-({4-Chloro-6-[(2,3-Dimethylphenyl)amino]pyrimidin-2-Yl}sulfanyl)acetic Acid', 'Wyeth-14,643', 'WY-14643 (Pirinixic Acid)', 'DTXCID00290', 'C14H14ClN3O2S', '(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio) acetic acid', 'Acido pirinixico', 'Acide pirinixique', '({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}thio)acetic acid', '[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-acetic acid', '[[4-Chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]acetic acid', 'Acidum pirinixicum', 'Acetic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-', 'CCRIS 133', 'CAS-50892-23-4', 'Acide pirinixique [INN-French]', 'Acido pirinixico [INN-Spanish]', 'Acidum pirinixicum [INN-Latin]', 'SR-01000597401', 'BRN 0759945', 'UNII-86C4MRT55A', 'pirinixic-acid', 'Pirnixic acid', 'HSDB 8056', 'WY1', 'Tocris-1312', 'Spectrum5_001947', 'NCIStruc1_001774', 'NCIStruc2_001509', 'CBiol_001856', 'BSPBio_001540', 'KBioGR_000260', 'KBioGR_002353', 'KBioSS_000260', 'KBioSS_002356', '5-25-12-00458 (Beilstein Handbook Reference)', 'JMC515449 Compound 1', 'MLS004773935', 'SCHEMBL293161', 'SPECTRUM1505106', 'WY-14643; Pirinixic Acid', 'WY14643 (Pirinixic Acid)', 'BML2-E12', 'GTPL2666', 'WY 14643 (Pirinixic Acid)', 'BDBM24566', 'KBio2_000260', 'KBio2_002353', 'KBio2_002828', 'KBio2_004921', 'KBio2_005396', 'KBio2_007489', 'KBio3_000519', 'KBio3_000520', 'KBio3_002832', 'cMAP_000028', '((4-Chloro-6-(2,3-xylidino)-2-pyrimidinyl)thio)acetic acid', 'Bio1_000142', 'Bio1_000631', 'Bio1_001120', 'Bio2_000260', 'Bio2_000740', 'HMS1361M22', 'HMS1791M22', 'HMS1989M22', 'HMS3267N11', 'HMS3402M22', 'HMS3412G06', 'HMS3649C12', 'HMS3653N21', 'HMS3676G06', 'BCP21201', 'EX-A2258', 'Tox21_110058', 'Tox21_201609', 'Tox21_300634', 'CCG-37145', 'NCGC00014702', 'NCI310038', 's8029', 'AKOS015902283', 'Tox21_110058_1', 'AM81246', 'CS-4661', 'ES-0025', 'SB19568', 'IDI1_034010', 'NCGC00014702-02', 'NCGC00014702-04', 'NCGC00014702-05', 'NCGC00014702-06', 'NCGC00014702-07', 'NCGC00014702-08', 'NCGC00014702-09', 'NCGC00014702-10', 'NCGC00014702-11', 'NCGC00014702-12', 'NCGC00014702-15', 'NCGC00014702-17', 'NCGC00025107-01', 'NCGC00025107-02', 'NCGC00025107-03', 'NCGC00025107-04', 'NCGC00025107-05', 'NCGC00025107-06', 'NCGC00025107-07', 'NCGC00025107-08', 'NCGC00254449-01', 'NCGC00259158-01', 'AC-31440', 'HY-16995', 'NCI60_002666', 'SMR001798898', 'FT-0602973', 'NS00015649', 'SW203787-2', 'Acetic acid,3-xylidino)-2-pyrimidinyl]thio]-', 'C75388', 'A918541', 'Q7198008', 'SR-01000597401-1', 'SR-01000597401-3', 'SR-01000597401-4', 'SR-01000597401-6', 'BRD-K01902415-001-02-6', 'BRD-K01902415-001-03-4', 'Acetic acid,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-', '[4-chloro-6-(2,3-xylidino)-2-pyrimidinyl-thio]-acetic acid', '((4-chloro-6-(2,3-dimethylanilino)-2-pyrimidinyl)thio)acetic acid', '([4-Chloro-6-(2,3-dimethylanilino)-2-pyrimidinyl]sulfanyl)acetic acid #', '[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]aceticacid', '[4-Chloro-6-(2,3-dimethyl-phenylamino)-pyrimidin-2-ylsulfanyl]-acetic acid', '2-((4-Chloro-6-((2,3-dimethylphenyl)amino)pyrimidin-2-yl)thio)aceticacid', '2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)acetic acid', '4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthioacetic acid Pirinixic acid', '2-[4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl]sulfanylacetic acid', 'DB-051855', 'Pirinixic acid', 'Pirinixic acid', '50892-23-4']	323.049525	2.6884900000000007	both	mcebio	pluskal_mce_1D1_E17_id
BRZANEXCSZCZCI-UHFFFAOYSA-N	BRZANEXCSZCZCI	Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C	Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C	nifenazone	['nifenazone', '2139-47-1', 'Niapyrin', 'Nicophezon', 'Nicazane', 'Nicodone', 'Nifenazon', 'N-Antipyrinylnicotinamide', 'Nicofesone', 'Nicophesone', 'Nicotazone', 'Nikofezon', 'Phenicazone', 'Thylin', 'Nicopyron', 'Nicoreumal', 'Nicoron', 'Nicozone', 'Nikodon', 'Anicotinoylantipyrine', '1,5-Dimethyl-4-nicotinamido-2-phenyl-3-pyrazolone', 'Nicotinoylaminoantipyrine', '4-(Nicotinamido)antipyrine', 'Nicotinamide, N-antipyrinyl-', '4-(Nicotinoylamino)antipyrine', 'Nicotinic acid 4-antipyrilamide', 'NSC-758411', 'Nicotinamide, N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-', 'Nicotinic acid, amidophenyldimethylpyrazolone', 'DTXSID7045366', '4-Nicotinoylamido-1-phenyl-2,3-dimethyl-5-pyrazolone', '8780F0K71U', 'Nicotinsaeureamidophenyldimethylpyrazolons', 'NCGC00016605-01', 'CAS-2139-47-1', 'N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)nicotinamide', 'N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-pyridinecarboxamide', 'DTXCID5025366', 'Niprazine', 'Nifenazone [INN:BAN]', 'SR-01000632824', 'Nifenazonum [INN-Latin]', 'Nifenazona [INN-Spanish]', 'Nifenazona', 'Nifenazonum', 'Dolongan', 'Reupiron', 'Nicotinoylantipyrine', 'Prestwick_582', 'EINECS 218-387-1', 'BRN 0307504', 'Spectrum_001575', 'NIFENAZONE [MI]', 'Nifenazone (JAN/INN)', 'NIFENAZONE [INN]', 'NIFENAZONE [JAN]', 'N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyridine-3-carboxamide', 'Prestwick0_000225', 'Prestwick1_000225', 'Prestwick2_000225', 'Prestwick3_000225', 'Spectrum2_000860', 'Spectrum3_001575', 'Spectrum4_000848', 'Spectrum5_000972', 'N-Nicotinoylaminoantipyrine', 'NIFENAZONE [MART.]', 'NIFENAZONE [WHO-DD]', 'Nicotinsaeureamidophenyldimethylpyrazolons [German]', 'Oprea1_385416', 'SCHEMBL25945', 'BSPBio_000269', 'BSPBio_003110', 'KBioGR_001455', 'KBioSS_002055', 'MLS000768954', 'DivK1c_000546', 'SPECTRUM1503230', 'SPBio_000879', 'SPBio_002190', 'Nifenazone, analytical standard', 'BPBio1_000297', '2,3-dimethyl-4-nicotinamido-1-phenyl-3-pyrazolin-5-on', 'CHEMBL1413176', 'UNII-8780F0K71U', 'CHEBI:31910', 'HMS501L08', 'KBio1_000546', 'KBio2_002055', 'KBio2_004623', 'KBio2_007191', 'KBio3_002610', 'BRZANEXCSZCZCI-UHFFFAOYSA-N', 'NINDS_000546', 'HMS1568N11', 'HMS1922K15', 'HMS2095N11', 'HMS2796P15', 'HMS3712N11', 'Pharmakon1600-01503230', 'CAA13947', 'N-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)nicotinamid', 'Tox21_110519', 'CCG-40077', 'NSC758411', 'AKOS001038391', 'Tox21_110519_1', 'DB13407', 'NSC 758411', 'IDI1_000546', 'N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide', 'NCGC00016605-02', 'NCGC00016605-03', 'NCGC00016605-04', 'NCGC00016605-05', 'NCGC00016605-08', 'NCGC00095026-01', 'NCGC00095026-02', 'NCGC00178289-01', 'NCGC00178289-02', 'HY-17475', 'MS-24466', 'SMR000433688', 'SBI-0051796.P002', 'CS-0009213', 'NS00010564', 'SW196756-3', 'D01437', 'AB00052331_09', 'AB00052331_10', 'EN300-7494160', '5-25-14-00153 (Beilstein Handbook Reference)', 'Q646567', 'J-014028', 'SR-01000632824-1', 'SR-01000632824-3', 'SR-01000632824-4', 'BRD-K47407372-001-05-6', 'BRD-K47407372-001-09-8', 'BRD-K47407372-001-15-5', 'Z27661938', 'N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-nicotinamide', '3-Pyridinecarboxamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-', 'N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)nicotinamide #', 'STK733507', 'nifenazone', 'Nifenazone', '2139-47-1']	308.127326	2.35157	positive	mcebio	pluskal_mce_1D1_E18_id
NCOCKEVUJUIWRX-NSHDSACASA-N	NCOCKEVUJUIWRX	NCC(=O)N1CCCC1C(=O)Nc1ccc([N+](=O)[O-])cc1	NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	Glycyl-N-(4-nitrophenyl)-L-prolinamide	['Glycyl-N-(4-nitrophenyl)-L-prolinamide', 'SCHEMBL379486', '(2S)-1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide', '(S)-1-(2-Aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide', '65096-46-0', 'GPDA', 'Gly-Pro p-nitroanilide p-toluenesulfonate salt', 'H-Gly-Pro-Pna p-Tosylate', '(2S)-1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid', 'GPN;Glycylproline p-nitroanilide tosylate', 'H-Gly-pro-pnaos2o', 'H-Gly-Pro-pNA.p-tosylate', 'SCHEMBL5172065', 'DTXSID00628400', 'glycylproline p-nitroanilide tosylate', 'MFCD00039007', 'AKOS015899749', 'CS-3520', 'Disodium ?-glycerophosphate tetrahydrate', '(2S)-1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide,4-methylbenzenesulfonic acid', 'HY-16710', 'A867746', 'J-200355', 'Gly-Pro p-nitroanilide p-toluenesulfonate salt, ~99% (TLC)', '(S)-1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide 4-methylbenzenesulfonate', '4-Methylbenzene-1-sulfonic acid--glycyl-N-(4-nitrophenyl)-L-prolinamide (1/1)', 'GPN', 'GPN; Glycylproline p-nitroanilide tosylate', 'Glycyl-N-(4-nitrophenyl)-L-prolinamide', 'GPDA', '65096-46-0']	292.117155	-0.2782199999999994	both	mcebio	pluskal_mce_1D1_E18_id
SFNSLLSYNZWZQG-VQIMIIECSA-N	SFNSLLSYNZWZQG	CN1CCC(NC(=O)Nc2ccc(C#N)cc2)CC1c1nc2ccccc2[nH]1	CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1	Glasdegib	"['Glasdegib', '1095173-27-5', 'PF-04449913', 'PF 04449913', '1-((2R,4R)-2-(1H-benzo[d]iMidazol-2-yl)-1-Methylpiperidin-4-yl)-3-(4-cyanophenyl)urea', 'glasdegibum', 'UNII-K673DMO5H9', '1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea', 'K673DMO5H9', 'C21H22N6O', 'Glasdegib (PF-04449913)', 'PF-4449913', 'PF-913', 'CHEMBL2043437', 'Glasdegib(PF-04449913)', 'CHEBI:145428', ""N-((2R,4R)-2-(1H-BENZIMIDAZOL-2-YL)-1-METHYLPIPERIDIN-4-YL)-N'-(4-CYANOPHENYL)UREA"", ""UREA, N-((2R,4R)-2-(1H-BENZIMIDAZOL-2-YL)-1-METHYL-4-PIPERIDINYL)-N'-(4-CYANOPHENYL)-"", 'Glasdegib [USAN:INN]', '1-((2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl)-3-(4-cyanophenyl)urea', ""N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N'-(4-cyanophenyl)urea"", ""Urea, N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N'-(4-cyanophenyl)-"", 'GLASDEGIB [INN]', 'GLASDEGIB [MI]', 'Glasdegib (USAN/INN)', 'GLASDEGIB [USAN]', 'GLASDEGIB [WHO-DD]', 'PF-04449913;Glasdegib', 'GTPL8201', 'SCHEMBL2068480', 'EX-A858', 'L01XX63', 'SFNSLLSYNZWZQG-VQIMIIECSA-N', 'DTXSID201025881', 'AMY38164', 'VTB17327', 'BDBM50385635', 'MFCD25976839', 'NSC775772', 'AKOS027324121', 'CCG-268350', 'DB11978', 'NSC-775772', 'NCGC00378600-02', 'AC-35176', 'BS-14357', 'HY-16391', 'NS00072929', 'PF04449913', 'S7160', 'D10636', 'EN300-18161184', 'J-690029', 'Q27077810', '3-[(2R,4R)-2-(1H-1,3-benzodiazol-2-yl)-1-methylpiperidin-4-yl]-1-(4-cyanophenyl)urea', ""N-[(2R,4R)-2-(1H-Benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N'-(4-cyanophenyl)urea"", '4-[(2R)-2-[(1R)-2,2,2-Trifluoro-1-hydroxyethyl]-1-pyrrolidinyl]-2-(trifluoromethyl)-benzonitrile', 'Daurismo', 'Glasdegib', 'Glasdegib', '1095173-27-5']"	374.185509	2.4731300000000003	both	mcebio	pluskal_mce_1D1_E18_id
GIRZDHCBMNHMEH-UHFFFAOYSA-N	GIRZDHCBMNHMEH	NC(=O)c1cc(-c2ccccc2)c(-c2ccc(C3(N)CCC3)cc2)nc1	NC(=O)c1cc(-c2ccccc2)c(-c2ccc(C3(N)CCC3)cc2)nc1	AZD-26	['AZD-26', '1357158-81-6', 'AKT-IN-1', '6-(4-(1-Aminocyclobutyl)phenyl)-5-phenylnicotinamide', 'AZD26', 'CHEMBL2035040', '6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridine-3-carboxamide', 'AZD 26', 'BCP06037', 'EX-A8262', 'BDBM50384841', 'AKOS037515598', 'NCGC00345856-01', 'NCGC00345856-02', 'AS-16297', 'HY-18296', 'CS-0007403', 'A899157', 'AZD-26', 'AKT-IN-1', '1357158-81-6']	343.168462	2.982940000000002	positive	mcebio	pluskal_mce_1D1_E18_id
MZVBLDCRQKXSHR-UHFFFAOYSA-N	MZVBLDCRQKXSHR	Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1	Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1	Chitinase-IN-2	['Chitinase-IN-2', '1579991-63-1', 'CHEMBL4544229', '6-(Dimethylamino)-2-(2-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)methyl]amino}ethyl)-1h-Benzo[de]isoquinoline-1,3(2h)-Dione', '6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione', '6-(dimethylamino)-2-(2-(((5-methyl-1,3,4-thiadiazol-2-yl)methyl)amino)ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione', 'DTXSID701107010', 'BDBM50507467', 'AKOS030526594', 'CS-3502', 'HY-18599', 'MS-26660', 'Q27463777', '6-(Dimethylamino)-2-[2-[[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]ethyl]-1H-benz[de]isoquinoline-1,3(2H)-dione', 'NF6', 'Chitinase-IN-2', 'Chitinase-IN-2', '1579991-63-1']	395.141596	1.4236500000000003	positive	mcebio	pluskal_mce_1D1_E18_id
VUIRVWPJNKZOSS-UHFFFAOYSA-N	VUIRVWPJNKZOSS	Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1	Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1	1572414-83-5	"['1572414-83-5', 'ML323', 'ML-323', 'N-(4-(1H-1,2,3-triazol-1-yl)benzyl)-2-(2-isopropylphenyl)-5-methylpyrimidin-4-amine', 'ML 323', 'CHEMBL3182437', '5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine', '2-(2-ISOPROPYLPHENYL)-5-METHYL-N-{[4-(1,2,3-TRIAZOL-1-YL)PHENYL]METHYL}PYRIMIDIN-4-AMINE', '5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine', '5-methyl-2-[2-(propan-2-yl)phenyl]-N-{[4-(1H-1,2,3-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine', 'JDA', 'GTPL7898', 'SCHEMBL15847799', 'EX-A392', 'HMS3653L13', 'HMS3743A15', 'BCP09653', 'BDBM50069762', 'MFCD28099817', 's7529', 'AKOS026750196', 'CCG-268461', 'SB19053', 'NCGC00262306-01', 'NCGC00262306-02', 'NCGC00262306-24', 'NCGC00262306-25', 'AC-33083', 'AS-16712', 'BM166458', 'HY-17543', 'FT-0700457', 'SW219291-1', 'J-690211', 'Q27087127', 'Z2235802193', '5-Methyl-2-[2-(1-methylethyl)phenyl]-N-[[4-(1H-1,2,3-triazol-1-yl)phenyl]methyl]-4-pyrimidinamine', ""N-{3-[2-(Dimethylamino)ethoxy]-4-methoxyphenyl}-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-4-biphenylcarboxamide"", 'DA-43946', 'A14030', '1572414-83-5', 'ML-323', '1572414-83-5']"	384.206245	3.653450000000002	both	mcebio	pluskal_mce_1D1_E18_id
FCLOIQHNUARDSR-UHFFFAOYSA-N	FCLOIQHNUARDSR	CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl	CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl	1439934-41-4	['1439934-41-4', 'ctx-0294885', 'CTX0294885', '2-((5-chloro-2-((4-(piperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide', 'CHEMBL5189795', '2-[(5-chloro-2-{[4-(piperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide', '2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide', 'Benzamide, 2-[[5-chloro-2-[[4-(1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]-N-methyl-', 'C22H24ClN7O', 'SCHEMBL14976454', 'EX-A649', 'BCP28558', 'BDBM50592470', 'MFCD28137930', 'AKOS026750324', 'CS-3608', '2-(5-chloro-2-(4-(piperazin-1-yl)phenylaMino)pyriMidin-4-ylaMino)-N-MethylbenzaMide', 'NCGC00390644-02', 'AC-35868', 'AS-74312', 'HY-15985', 'FT-0700201', 'J-690176', '5,6-Bis[(E)-benzylideneamino]-2-sulfanyl-4-pyrimidinol', 'CTX-0294885; CTX 0294885; CTX0294885; CTx 0294885', 'DA-34959', 'A14121', '1439934-41-4', 'CTX-0294885', '1439934-41-4']	437.173086	1.42864	both	mcebio	pluskal_mce_1D1_E18_id
JHDKZFFAIZKUCU-ZRDIBKRKSA-N	JHDKZFFAIZKUCU	CCCCc1nc2c(ccc(C=CC(=O)NO)c2)n1CCN(CC)CC	CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC	Pracinostat	['Pracinostat', '929016-96-6', 'SB939', 'SB 939', 'Pracinostat (SB939)', 'SB-939', 'Pracinostat [INN]', '(E)-3-(2-butyl-1-(2-(diethylamino)ethyl)-1H-benzo[d]imidazol-5-yl)-N-hydroxyacrylamide', 'Pracinostat(SB939)', 'GPO2JN4UON', 'CHEMBL1851943', '2-Propenamide, 3-(2-butyl-1-(2-(diethylamino)ethyl)-1H-benzimidazol-5-yl)-N-hydroxy-, (2E)-', 'UNII-GPO2JN4UON', 'pracinostatum', '(2E)-3-[2-Butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl]-N-hydroxyacrylamide', '(2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide', 'SB939,Pracinostat', 'SB939 (Pracinostat)', 'PRACINOSTAT [WHO-DD]', 'MLS006011217', 'SCHEMBL833105', 'GTPL8365', 'CHEBI:95071', 'DTXSID00239196', 'EX-A351', 'BCP02073', 'BDBM50105330', 'MFCD17215206', 'NSC758249', 's1515', 'AKOS027250824', 'CCG-264903', 'CS-0567', 'DB05223', 'NSC-758249', '(E)-3-[2-butyl-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide', 'NCGC00263136-04', 'AC-33161', 'AS-19395', 'HY-13322', 'SMR004702979', 'NS00072511', 'SW219429-1', 'A850037', 'Q18344027', 'KAEMPFEROL 3-O-.BETA.-D-(6-E-P-COUMAROYLGLUCOSIDE)', '(E)-3-[2-butyl-1-(2-diethylaminoethyl)benzimidazol-5-yl]prop-2-enehydroxamic acid', '(2E)-3-(2-BUTYL-1-(2-(DIMETHYLAMINO)ETHYL)-1H-BENZIMIDAZOL-5-YL)-N-HYDROXYPROP-2-ENAMIDE', '(2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-5-yl}-N-hydroxyprop-2-enamide', '(E)-3-(2-BUTYL-1-(2-DIETHYLAMINOETHYL)-1H-BENZIMIDAZOL-5-YL)-N-HYDROXY-2-PROPENAMIDE', '1795137-15-3', 'EC-000.2481', '(2E)-3-[2-Butyl-1-[2-(diethylaMino)ethyl]-1H-benziMidazol-5-yl]-N-hydroxy-2-propenaMide', 'Pracinostat', 'Pracinostat', '929016-96-6']	358.236876	2.701460000000001	positive	mcebio	pluskal_mce_1D1_E18_id
SDVKTCLBCCAFIS-HDYLNDSGSA-N	SDVKTCLBCCAFIS	O=S(=O)(NC1CCCC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1	O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3CCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1	SMAP-2	['SMAP-2', '1809068-70-9', 'N-[(1S,2S,3R)-3-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide', 'SCHEMBL17087085', 'SDVKTCLBCCAFIS-HDYLNDSGSA-N', 'AKOS040738434', 'DT-1154', 'CID 91885560', 'MS-29842', 'HY-120272', 'CS-0077430', 'SMAP-2', 'SMAP-2', '1809068-70-9']	532.164363	3.641340000000002	both	mcebio	pluskal_mce_1D1_E18_id
GSCPDZHWVNUUFI-UHFFFAOYSA-N	GSCPDZHWVNUUFI	NC(=O)c1cc(N)ccc1	NC(=O)c1cc(N)ccc1	3-aminobenzamide	['3-aminobenzamide', '3544-24-9', 'm-Aminobenzamide', 'Benzamide, 3-amino-', 'Benzamide, m-amino-', '3-Amino-benzamide', 'meta-aminobenzamide', '3-ABA', '3-AB', 'aniline-3-carboxamide', '3-aminobenzoic acid amide', 'PARP-IN-1', 'MFCD00007989', '3-carboxamidoaniline', '3-H2NC6H4CONH2', 'CHEMBL81977', '8J365YF1YH', 'CHEBI:64042', 'NSC-36962', '3-Aminobenzimide', '3-amino benzamide', 'CCRIS 3925', 'INO1001', 'SR-01000075657', 'INO 1001', 'EINECS 222-586-9', 'NSC 36962', 'BRN 2802373', 'UNII-8J365YF1YH', 'HSDB 7581', 'm-amino benzamide', '3-Aminobenzaminde', '4pml', '3AB', 'Spectrum_001492', 'Tocris-0788', 'Spectrum2_001577', 'Spectrum3_000972', 'Spectrum4_001096', 'Spectrum5_001459', '3-Aminobenzamide, 97%', 'Lopac-A-0788', 'UPCMLD-DP128', '3-aminobenzamide (3-ABA)', 'Lopac0_000043', 'Oprea1_589004', 'SCHEMBL16070', 'BSPBio_001432', 'BSPBio_002603', 'KBioGR_000152', 'KBioGR_001512', 'KBioGR_002355', 'KBioSS_000152', 'KBioSS_001972', 'KBioSS_002358', '4-14-00-01094 (Beilstein Handbook Reference)', 'MLS002153497', '3-NH2-C6H4CONH2', 'DivK1c_000717', 'INO-1001,3-Aminobenzamide', 'SPBio_001514', '3-(AMINOCARBONYL)ANILINE', '3-AMINOBENZAMIDE [HSDB]', 'UPCMLD-DP128:001', '3-ABA; 3-AB', 'BCBcMAP01_000186', 'BDBM27506', 'HMS502D19', 'KBio1_000717', 'KBio2_000152', 'KBio2_001972', 'KBio2_002355', 'KBio2_002720', 'KBio2_004540', 'KBio2_004923', 'KBio2_005288', 'KBio2_007108', 'KBio2_007491', 'KBio3_000303', 'KBio3_000304', 'KBio3_001823', 'KBio3_002834', 'ABA, 3-', 'DTXSID90188922', 'INO-1001 (3-Aminobenzamide)', '3-(Aminocarbonyl) Aniline;3-AB', 'cMAP_000029', 'NINDS_000717', 'BCPP000203', 'Bio1_000466', 'Bio1_000955', 'Bio1_001444', 'Bio2_000152', 'Bio2_000632', 'HMS1361H14', 'HMS1791H14', 'HMS1989H14', 'HMS3260I07', 'HMS3266F08', 'HMS3402H14', 'HMS3411L09', 'HMS3654C08', 'HMS3656P18', 'HMS3675L09', 'BCP27669', 'NSC36962', '3-Aminobenzamide, >=99% (TLC)', 'Tox21_500043', 'AB, 3-', 'CCG-39623', 'HSCI1_000265', 's1132', 'AKOS000118163', '(3-(AMINOCARBONYL)PHENYL)AMINE', 'BCP9000790', 'CS-0157', 'LP00043', 'SDCCGSBI-0050032.P003', 'IDI1_000717', 'IDI1_033902', 'SMP2_000089', 'Biochem Biophys Res Commun 225: 826', 'NCGC00015034-01', 'NCGC00015034-02', 'NCGC00015034-03', 'NCGC00015034-04', 'NCGC00015034-05', 'NCGC00015034-06', 'NCGC00015034-07', 'NCGC00015034-08', 'NCGC00015034-21', 'NCGC00024792-01', 'NCGC00024792-02', 'NCGC00024792-03', 'NCGC00024792-04', 'NCGC00024792-05', 'NCGC00024792-06', 'NCGC00260728-01', 'AC-10266', 'AS-17352', 'HY-12022', 'SMR000375902', 'SY012693', 'A0630', 'BB 0242898', 'EU-0100043', 'FT-0615020', 'NS00018655', 'SW219192-1', 'SW219192-2', 'EN300-21784', 'A 0788', 'A822809', 'J-511678', 'Q4634111', 'SR-01000075657-1', 'SR-01000075657-3', 'Aminobenzamide (3-ABA) [3-aminobenzamide (3-ABA)]', 'BRD-K08703257-001-01-4', 'F3377-1722', 'Z118530082', 'InChI=1/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10', 'ACT07905', 'BBL027669', 'STK730785', 'DB-022254', '3-aminobenzamide', '3-Aminobenzamide', '3544-24-9']	136.063663	-0.0676200000000001	positive	mcebio	pluskal_mce_1D1_E18_id
BZTDTCNHAFUJOG-UHFFFAOYSA-N	BZTDTCNHAFUJOG	O=C(O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	O=C(O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	6-Carboxyfluorescein	"['6-Carboxyfluorescein', '3301-79-9', '6-FAM', 'FLUOS', 'MFCD00036873', 'JHJ853P6SM', 'CHEBI:39073', ""3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid"", ""3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-6-carboxylic acid"", ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-"", ""3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid"", ""3',6'-Dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-"", ""3',6'-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylic acid"", '5(6)-carboxy fluorescein', 'UNII-JHJ853P6SM', 'SCHEMBL20833', 'BIDD:GT0504', 'CHEMBL1614944', 'DTXSID6062965', 'BZTDTCNHAFUJOG-UHFFFAOYSA-N', 'BCP22614', '6-Carboxyfluorescein, ~97% (HPLC)', 'AKOS015901334', 'PB42556', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylicacid, 3',6'-dihydroxy-3-oxo-"", 'AC-28936', 'AS-47134', 'HY-66021', 'PD012214', 'SY057358', 'C2478', 'FT-0621009', 'F12261', 'Q245486', 'J-100061', '2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)terephthalic acid', '72088-94-9', '5(6)-Carboxyfluorescein', '5(6)-FAM', '1171493-85-8', 'MFCD00151081', ""3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"", ""3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid compound with 3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-6-carboxylic acid (1:1)"", '5-(and-6)-FAM', '5-(and-6)-carboxyfluorescein', '5-(and 6)-Carboxyfluorescein', 'SCHEMBL20484581', 'CHEBI:138465', 'AKOS025311485', 'SB66580', 'AS-47129', 'HY-15940', 'SY077031', '5(6)-Carboxyfluorescein, Dye content 90 %', 'FT-0616672', 'F12234', 'A934075', ""3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5(6)-carboxylic acid"", '5(6)-Carboxyfluorescein, BioReagent, suitable for fluorescence, >=95% (HPLC)', '3 inverted exclamation marka,6 inverted exclamation marka-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9 inverted exclamation marka-[9H]xanthene]-ar-carboxylic acid', ""3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid - 3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid (1:1)"", '3,6-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9-xanthene]-5-carboxylic acid compound with 3,6-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9-xanthene]-6-carboxylic acid (1:1)', '5(6)-FAM; 5-(and-6)-Carboxyfluorescein mixed isomers', '6-Carboxyfluorescein', '5(6)-Carboxyfluorescein', '72088-94-9']"	376.058303	1.24081	both	mcebio	pluskal_mce_1D1_E19_id
MVZGYPSXNDCANY-UHFFFAOYSA-N	MVZGYPSXNDCANY	C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1	C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1	Allitinib	['Allitinib', 'AST-1306', '897383-62-9', 'AST1306', 'AST 1306', 'N-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)quinazolin-6-yl)acrylamide', 'ALS 1306', 'CX0M5RO7CY', 'ALL-3', '897383-62-9 (free base)', 'n-(4-((3-chloro-4-((3-fluorophenyl)methoxy)phenyl)amino)-6-quinazolinyl)-2-propenamide', 'N-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)acrylamide', 'AST-6', '2-Propenamide, N-(4-((3-chloro-4-((3-fluorophenyl)methoxy)phenyl)amino)-6-quinazolinyl)-', 'N-[4-[[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]amino]quinazolin-6-yl]acrylamide', 'N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide', 'N-(4-{3-Chloro-4-[(3-fluorophenyl)methoxy]anilino}quinazolin-6-yl)prop-2-enamide', 'UNII-CX0M5RO7CY', 'SCHEMBL233985', 'GTPL9912', 'CHEMBL1947204', 'CHEBI:91467', 'DTXSID30647124', 'EX-A047', 'GLXC-15035', 'BCP05802', 'XKB38362', 'AKOS025149073', 'BCP9000327', 'CS-0983', 'SB19364', 'NCGC00346478-02', 'NCGC00346478-05', 'AC-32040', 'HY-15375', 'TS-07958', 'FT-0768662', 'J-523015', 'Q27163306', 'N-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]prop-2-enamide', 'N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-propenamide', 'N-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-6-quinazolinyl]-2-Propenamide', 'DB-078476', '1050500-29-2', 'Allitinib tosylate', 'AST-1306 TsOH', 'AST-1306 (TsOH)', 'N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;4-methylbenzenesulfonic acid', 'AST 1306 tosylate', 'MLS006011282', 'SCHEMBL230864', 'CHEMBL4779286', 'DTXSID30648510', 'HMS3655D08', 'HMS3672E13', 'BCP02099', 'EX-A2292', 'AST1306 (p-Toluenesulfonic acid)', 's2185', 'AKOS027288723', 'CCG-270255', 'CS-1209', 'AC-28450', 'AS-56026', 'HY-13427', 'N-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)acrylamide 4-methylbenzenesulfonate', 'N-[4-[[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-6-quinazolinyl]-2-propenamide 4-methylbenzenesulfonate', 'SMR004703032', 'DB-059292', 'FT-0741105', 'SW219180-1', 'J-001339', 'J-523338', 'Z2235801997', '4-Methylbenzene-1-sulfonic acid--N-(4-{3-chloro-4-[(3-fluorophenyl)methoxy]anilino}quinazolin-6-yl)prop-2-enamide (1/1)', 'N-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)quinazolin-6-yl)acrylamide 4-methylbenzenesulfonate', 'Allitinib', 'Allitinib tosylate', '1050500-29-2']	448.110232	3.7820300000000016	both	mcebio	pluskal_mce_1D1_E19_id
GTQFZXYECNSNNC-UHFFFAOYSA-N	GTQFZXYECNSNNC	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c1ccc(N=C=S)c2	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c1ccc(N=C=S)c2	fluorescein 6-isothiocyanate	"['fluorescein 6-isothiocyanate', '18861-78-4', 'Fluorescein-6-isothiocyanate', 'Fluorescein 6-Isothiocyanate (isomer II)', 'Fluorescein 6-Isothiocyanate, Isomer 2, 95%', ""3',6'-dihydroxy-5-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one"", ""3',6'-dihydroxy-6-isothiocyanato-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", 'fluorescein isothiocyanate isomer ii', 'F6ITC', '6-Isothiocyanatofluorescein', '6-FITC [MI]', 'SCHEMBL160107', 'CHEBI:37928', 'DTXSID10293325', 'MFCD00041838', 'AKOS015912141', 'LS-14835', 'PD167109', 'HY-136957', 'CS-0135568', 'F0783', 'FT-0626458', 'NS00049477', 'F12301', 'F04-0026', 'J-012159', ""3',6'-dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one"", '1173-43-9', 'FITC-II', 'FITC Isomer II', ""3\\',6\\'-dihydroxy-5-isothiocyanatospiro[2-benzofuran-3,9\\'-xanthene]-1-one"", '27072-45-3', '5(6)-FITC', 'MFCD22575282', 'Isothiocyanatofluorescein', '5-6-FITC', 'Fluorescein isothiocyanate, 95%', 'AKOS025311089', 'BS-42399', 'HY-15941', 'SY074613', 'F0784', 'F85026', 'J-100154', 'Fluorescein 5(6)-isothiocyanate;Fluorescein isothiocyanate 5-6-isomers', 'Fluorescein 5(6)-isothiocyanate; Fluorescein isothiocyanate 5- and 6- isomers', 'fluorescein 6-isothiocyanate', '5(6)-FITC', '27072-45-3']"	389.035793	1.95101	missing	mcebio	pluskal_mce_1D1_E19_id
SGOOQMRIPALTEL-UHFFFAOYSA-N	SGOOQMRIPALTEL	CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1	CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1	ROQUINIMEX	['ROQUINIMEX', 'Linomide', '84088-42-6', 'LS-2616', 'FCF 89', 'LS 2616', '4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide', 'FCF-89', 'N-phenyl-N-methyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide', 'DTXSID4045680', '1,2-Dihydro-4-hydroxy-N,1-dimethyl-2-oxo-3-quinolinecarboxanilide', 'NCGC00025172-01', '372T2944C0', '1,2-Dihydro-4-hydroxy-N,N-dimethyl-2-oxo-N-phenyl-3-quinolinecarboxamide', '3-Quinolinecarboxamide, 1,2-dihydro-4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl', 'Roquinimexum [Latin]', 'DTXCID2025680', 'Roquinimexum', 'Roquinimex [USAN:INN]', 'CAS-84088-42-6', 'CCRIS 7673', 'PNU-212616', 'UNII-372T2944C0', 'Roquinimex(Linomide)', 'Tocris-1461', 'ROQUINIMEX [MI]', 'ROQUINIMEX [INN]', 'Roquinimex (USAN/INN)', 'ROQUINIMEX [USAN]', 'ROQUINIMEX [MART.]', 'FCF89', 'ROQUINIMEX [WHO-DD]', 'SCHEMBL42132', 'CHEMBL11672', 'SCHEMBL1651117', 'CHEBI:92056', 'LS2616;FCF89', 'SGOOQMRIPALTEL-UHFFFAOYSA-N', '4-hydroxy-N,1-dimethyl-2-oxo-N-phenylquinoline-3-carboxamide', 'HMS3267L20', 'HMS3412D07', 'HMS3676D07', 'BCP29884', 'Tox21_110951', 'ABR 21261', 'ABR212616', 'BDBM50248187', 'LS2616', 'MFCD00866331', 's2307', 'AKOS024456612', 'Tox21_110951_1', 'CS-3169', 'DB11366', 'NCGC00025172-02', 'HY-13743', 'FT-0630924', 'L0270', 'NS00073174', 'D05756', 'D91260', 'A854171', 'Q964482', 'SR-01000597567', 'SR-01000597567-1', 'BRD-K03384561-001-01-9', '4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-3-quinolinecarboxamide', 'N-methyl-N-phenyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide', 'DB-056770', 'EC-000.2416', 'Linomide; FCF89; ABR212616', 'ROQUINIMEX', 'Roquinimex', '84088-42-6']	308.116092	2.09444	positive	mcebio	pluskal_mce_1D1_E19_id
JWBOIMRXGHLCPP-UHFFFAOYSA-N	JWBOIMRXGHLCPP	Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1	Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1	mitotane	"['mitotane', '53-19-0', 'Mitotan', 'Lysodren', ""o,p'-DDD"", 'Chlodithane', 'Chloditan', 'Khlodithan', 'Chlodithan', '1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane', ""o,p'-TDE"", ""2,4'-Ddd"", 'Mitotano', 'Opeprim', 'Mitotanum', 'NCI-C04933', ""2,4'-Dichlorodiphenyldichloroethane"", '1-Chloro-2-(2,2-dichloro-1-(4-chlorophenyl)ethyl)benzene', '1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene', 'CB 313', ""o,p'-Dichlorodiphenyldichloroethane"", ""2,4'-Dichlorophenyldichlorethane"", 'Benzene, 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]-', 'CB-313', 'NSC-38721', ""O,p'-ddd,o p'-tde"", '1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane', '(o,p)-DDD', '2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethane', 'NSC38721', 'NSC 38721', '2,2-Bis(2-chlorophenyl-4-chlorophenyl)-1,1-dichloroethane', '2-(o-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane', 'Mitotane (Lysodren)', '78E4J5IB5J', 'Benzene, 1-chloro-2-(2,2-dichloro-1-(4-chlorophenyl)ethyl)-', ""1,1-Dichloro-2,2-bis(2,4'-dichlorophenyl)ethane"", '1,1-Dichloro-2-(p-chlorophenyl)-2-(o-chlorophenyl)ethane', ""(2,4'-Dichlorodiphenyl)dichloroethane"", 'Ethane, 2-(o-chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloro-', 'DTXSID9020372', 'Khloditan', 'Mytotan', 'Ethane, 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)-', '2,4 inverted exclamation marka-DDD', 'ortho,para-DDD', 'MFCD00000850', 'Mitotanum [INN-Latin]', 'o,p-Tde', 'NCGC00015226-07', '1-chloro-4-[2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene', ""2,4'-DDD 10 microg/mL in Cyclohexane"", ""2,4'-DDD 100 microg/mL in Cyclohexane"", 'MITOTANE (MART.)', 'MITOTANE [MART.]', 'MITOTANE (USP-RS)', 'MITOTANE [USP-RS]', 'ortho,para DDD', 'Mitotano [INN-Spanish]', 'DTXCID30372', ""2,4'-DDD;o,p'-DDD"", 'MITOTANE (USP IMPURITY)', 'MITOTANE [USP IMPURITY]', ""2,4'-(2,2-dichloroethane-1,1-diyl)bis(chlorobenzene)"", 'MITOTANE (USP MONOGRAPH)', 'MITOTANE [USP MONOGRAPH]', 'CB313', '(+/-)-1,1-DICHLORO-2-(O-CHLOROPHENYL)-2-(P-CHLOROPHENYL)ETHANE', ""DDD, o,p'-"", 'BENZENE, 1-CHLORO-2-(2,2-DICHLORO-1-(4-CHLOROPHENYL)ETHYL)-, (+/-)-', 'CAS-53-19-0', 'Lysodren (TN)', 'SMR000326696', 'CCRIS 4397', 'HSDB 3240', 'SR-01000075751', 'EINECS 200-166-6', 'Mitotane (JAN/USP/INN)', 'BRN 2056007', 'UNII-78E4J5IB5J', 'Lisodren', 'AI3-07575', 'Prestwick_75', 'Ethane,1-dichloro-', 'Mitotane [USAN:USP:INN:BAN:JAN]', '1-chloro-2-', 'Spectrum_001959', 'MITOTANE [HSDB]', 'MITOTANE [USAN]', ""DDD-o,p'"", 'MITOTANE [INN]', 'MITOTANE [JAN]', 'o.p.-TDE', 'MITOTANE [MI]', 'MITOTANE [VANDF]', '(+-)-1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane', 'Spectrum2_000916', 'Spectrum3_000869', 'Spectrum4_000709', 'Spectrum5_002060', 'MITOTANE [WHO-DD]', 'C 3010', ""(o,p')-DDD"", 'SCHEMBL4040', 'CHEMBL1670', 'MITOTANE [EMA EPAR]', 'Lopac0_000251', 'WLN: GYGYR BG&R DG', 'BSPBio_002517', 'KBioGR_001237', 'KBioSS_002513', 'SPECTRUM330082', 'MLS001335899', 'MLS001335900', 'MLS002152914', 'MLS002153233', ""2,4-DDD;o,p'-DDD"", 'DivK1c_000703', 'SPBio_000792', 'MITOTANE [ORANGE BOOK]', 'CHEBI:6954', 'GTPL6957', 'Mitotane, >=98% (HPLC)', ""2,4'-DDD, analytical standard"", 'HMS502D05', 'KBio1_000703', 'KBio2_002505', 'KBio2_005073', 'KBio2_007641', 'KBio3_002017', 'L01XX23', 'JWBOIMRXGHLCPP-UHFFFAOYSA-N', 'NINDS_000703', 'HMS1923K19', 'HMS2091E07', 'HMS2232C16', 'HMS3260D04', 'HMS3369H10', 'HMS3655G06', 'HMS3715H07', 'HMS3869F13', 'Pharmakon1600-00330082', 'BCP11663', 'Tox21_110103', 'Tox21_302804', 'Tox21_500251', ""2, 4'-Dichlorodiphenyldichloroethane"", 'CCG-40014', 'NSC755849', 's1732', ""1,2-bis(2,4'-dichlorophenyl)ethane"", 'AKOS006028802', 'Benzene, 1-chloro-2-(2,2-dichloro-1-(4-chlorophenyl)ethyl)-, (+-)-', 'Tox21_110103_1', 'CS-1500', 'DB00648', 'LP00251', 'NSC-755849', 'SDCCGSBI-0050239.P006', 'IDI1_000703', 'NCGC00015226-02', 'NCGC00015226-03', 'NCGC00015226-04', 'NCGC00015226-05', 'NCGC00015226-06', 'NCGC00015226-08', 'NCGC00015226-09', 'NCGC00015226-10', 'NCGC00015226-11', 'NCGC00015226-12', 'NCGC00091374-01', 'NCGC00091374-02', 'NCGC00091374-03', 'NCGC00091374-04', 'NCGC00091374-05', 'NCGC00091374-06', 'NCGC00256452-01', 'NCGC00260936-01', 'AS-11690', 'HY-13690', 'NCI60_003688', 'WR-13045', 'SBI-0050239.P004', ""O,P'-DICHLORODIPHENYL-DICHLOROETHANE"", 'EU-0100251', 'FT-0605518', 'M3304', 'NS00009562', 'SW199619-3', 'EN300-37268', ""2,4 inverted exclamation marka-DDD;o,p'-DDD"", ""2,4'-DDD, PESTANAL(R), analytical standard"", 'C75491', 'D00420', 'AB00052337-09', 'AB00052337_10', 'Q417465', '1,1,-Dichloro-2,2-bis(2,4-dichlorophenyl)ethane', 'SR-01000075751-1', 'SR-01000075751-3', 'SR-01000075751-6', 'Z381079728', '1, 1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane', '1-(o-Chlorophenyl)-1-(p-chlorophenyl)-2,2-dichloroethane', 'Ethane,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)-', '1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene #', '2, 2-Bis(2-chlorophenyl-4-chlorophenyl)-1,1-dichloroethane', 'Mitotane, United States Pharmacopeia (USP) Reference Standard', '1-CHLORO-2-(2,2-DICHLORO-1-(4-CHLOROPHENYL))ETHYLBENZENE', '2(O-CHLOROPHENYL)-2-(P-CHLOROPHENYL)-1,1-DICHLOROETHANE', '1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane, analytical standard', '1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane, for diagnostic uses (cancer investigation), >=98% (HPLC)', '1261396-21-7', 'Mitotane (Lsodren)', 'Mitotan-[Ring-13C6]', '1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane for diagnostic uses (cancer investigation), >=98% (HPLC)', ""2,4′-DDD; o,p'-DDD"", 'mitotane', 'Mitotane', '53-19-0']"	317.953661	5.819580000000002	missing	mcebio	pluskal_mce_1D1_E19_id
GRXCLNMCJWKTAT-UHFFFAOYSA-N	GRXCLNMCJWKTAT	COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1	COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1	PF-06471553	['PF-06471553', '1808094-07-6', 'N-(2-cyclobutyl-2H-1,2,3-triazol-4-yl)-2-(2-(3-methoxyphenyl)acetyl)isoindoline-5-sulfonamide', 'N-(2-cyclobutyltriazol-4-yl)-2-[2-(3-methoxyphenyl)acetyl]-1,3-dihydroisoindole-5-sulfonamide', 'CID 122189255', 'CHEMBL3613709', 'AKOS040742402', 'AT23242', 'SB19236', 'MS-28627', 'HY-108339', 'CS-0028403', 'N-(2-Cyclobutyl-2H-1,2,3-triazole-4-yl)-2-(3-methoxyphenylacetyl)isoindoline-5-sulfonamide', 'PF-06471553', 'PF-06471553', '1808094-07-6']	467.162725	1.782239999999999	both	mcebio	pluskal_mce_1D1_E19_id
GPNHMOZDMYNCPO-PDUMRIMRSA-N	GPNHMOZDMYNCPO	CCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	Clascoterone	['Clascoterone', '19608-29-8', 'CB-03-01', 'Cortexolone 17alpha-propionate', '17 alpha-propionate', 'Winlevi', '17alpha-propionate', 'breezula', 'Cortexolone 17 alpha-propionate', 'UNII-XN7MM8XG2M', 'XN7MM8XG2M', 'Cortodoxone 17alpha-propionate', 'Clascoterone [USAN]', 'Pregn-4-ene-3,20-dione, 21-hydroxy-17-(1-oxopropoxy)-', 'Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, 17-propionate', 'Cortexolone 17.alpha.-propionate', 'Cortodoxone 17.alpha.-propionate', '11-deoxycortisol 17alpha-propionate', 'CB-0301', 'Clascoterone (USAN)', '(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl propionate', '21-HYDROXY-3,20-DIOXOPREGN-4-EN-17-YL PROPANOATE', '[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate', 'clascoterona', 'clascoteronum', '17|A-propionate', 'CLASCOTERONE [MI]', 'CLASCOTERONE [INN]', 'Cortexolone 17a-propionate', 'CLASCOTERONE [WHO-DD]', 'SCHEMBL1231152', 'CHEMBL3590187', 'GTPL11215', 'DTXSID10471883', 'CLASCOTERONE [ORANGE BOOK]', 'BCP02565', 'EX-A1953', 's6896', 'AKOS030526694', 'AT22231', 'BCP9000062', 'CS-1151', 'DB12499', 'AC-31957', 'HY-13331', 'MS-26871', 'clascoterone; 19608-29-8; cb-03-1', 'NS00070332', 'D11451', 'A854304', 'EN300-20605470', 'Q27293917', 'Cortexolone 17 alpha-propionate;Cortexolone 17-propionate;CB-03-01', '(1R,3aS,3bR,9aR,9bS,11aS)-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate', 'cortexolone 17alpha-propionate;(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl propionate;Cortexolone 17 alpha-propionate', 'Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, 17-propionate (8CI); 21-Hydroxy-17-(1-oxopropoxy)pregn-4-ene-3,20-dione; Clascoterone; Winlevi', '17alpha-(Propionyloxy)deoxycorticosterone', 'Cortexolone 17 alpha-propionate; Cortexolone 17α-propionate; CB-03-01', 'Clascoterone', 'Clascoterone', '19608-29-8']	402.240624	3.7717000000000014	missing	mcebio	pluskal_mce_1D1_E19_id
ZJFCBQXPTQSTCZ-UHFFFAOYSA-N	ZJFCBQXPTQSTCZ	Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1	Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1	ODM-203	"['ODM-203', '1430723-35-5', 'ODM203', 'N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]cyclopropanesulfonamide', 'Y7HJ4D4CRT', ""N-(2',4'-Difluoro-5-(5-(1-methyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazol-1-yl)-[1,1'-biphenyl]-3-yl)cyclopropanesulfonamide"", ""N-[2',4'-difluoro-5-[5-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-1-yl][1,1'-biphenyl]-3-yl]-cyclopropanesulfonamide"", ""Cyclopropanesulfonamide, N-(2',4'-difluoro-5-(5-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-1-yl)(1,1'-biphenyl)-3-yl)-"", ""N-(2',4'-Difluoro-5-(5-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-1-yl)(1,1'-biphenyl)-3-yl)cyclopropanesulfonamide"", 'UNII-Y7HJ4D4CRT', 'CHEMBL3964954', 'SCHEMBL16342978', 'ZJFCBQXPTQSTCZ-UHFFFAOYSA-N', 'BDBM247327', 'EX-A3819', 'NSC825521', 's8882', 'AKOS040759188', 'NSC-825521', 'AC-35590', 'MS-29390', 'HY-119367', 'CS-0067923', 'US9447091, 5', '1814961-19-7', ""N-(2',4'-difluoro-5-(5-(1-methyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazol-1-yl)-biphenyl-3-yl)cyclopropanesulfonamide"", 'N-[2 inverted exclamation marka,4 inverted exclamation marka-difluoro-5-[5-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-1-yl][1,1 inverted exclamation marka-biphenyl]-3-yl]-cyclopropanesulfonamide', 'ODM 203 [WHO-DD]', 'ODM-203', 'ODM-203', '1430723-35-5']"	505.138402	3.516220000000001	both	mcebio	pluskal_mce_1D1_E19_id
WWVANQJRLPIHNS-ZKWXMUAHSA-N	WWVANQJRLPIHNS	NC1=NC2C(CSC2CCCCC(=O)O)N1	NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1	2-iminobiotin	['2-iminobiotin', '13395-35-2', 'Guanidinobiotin', '5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid', '2-IMINOBIOTIN HYDROBROMIDE', '5-((3aR,6S,6aS)-2-Amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoic acid', 'HXH71NRQ5C', 'MFCD00066150', 'Hexahydro-2-imino-1h-thieno(3,4-d)imidazole-4-pentanoic acid', 'Hexahydro-2-imino-1H-thieno[3,4-d]imidazole-4-pentanoic acid', '2izl', '5-((3AS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid', '5-[(3aS,4S,6aR)-2-imino-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid', 'UNII-HXH71NRQ5C', '1H-Thieno[3,4-d]imidazole-6-pentanoicacid, 2-amino-3a,4,6,6a-tetrahydro-, (3aR,6S,6aS)-', 'SCHEMBL4113327', 'CHEMBL1233598', 'DTXSID20158431', '2-Iminobiotin, >=98% (TLC)', 'AKOS015854970', 'AKOS030632178', 'DB03353', 'NCGC00346835-01', 'AS-74208', 'BP-20532', 'HY-118700', 'CS-0068276', 'NS00070680', 'Q27094295', 'Tetrahydro-2-iminothieno[3,4-d]imidazoline-4-valeric acid', 'THIENO(3,4-D)IMIDAZOLINE-4-VALERIC ACID, TETRAHYDRO-2-IMINO-', '5-((3AS,4S,6AR)-2-IMINOHEXAHYDRO-1H-THIENO(3,4-D)IMIDAZOL-4-YL)PENTANOIC ACID', '5-[(2Z,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid', '5-[(3aR,6S,6aS)-2-amino-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoic acid', '1H-THIENO(3,4-D)IMIDAZOLE-4-PENTANOIC ACID, 2-AMINO-3A,4,6,6A-TETRAHYDRO-, (3AS,4S,6AR)-', '1H-Thieno(3,4-d)imidazole-4-pentanoic acid, 2-amino-3a,4,6,6a-tetrahydro-, (3aS-(3aalpha,4beta,6aalpha))-', '1H-THIENO(3,4-D)IMIDAZOLE-6-PENTANOIC ACID, 2-AMINO-3A,4,6,6A-TETRAHYDRO-, (3AR,6S,6AS)-', '(3aR,6S,6aS)-2-Amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-6-pentanoic acid', '(3aS,6aR)-2-Iminohexahydro-1H-thieno[3,4-d]imidazole-4alpha-pentanoic acid', '76985-52-9', '2-Iminobiotin (hydrobromide)', 'iminobiotin hydrobromide', '5-((3aR,6S,6aS)-2-Amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanoic acid hydrobromide', 'HY-118700A', 'MS-24820', 'CS-0115752', '5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;hydrobromide', 'Guanidinobiotin (hydrobromide)', '2-iminobiotin', '2-Iminobiotin (hydrobromide)', '76985-52-9']	243.104148	0.4018999999999997	positive	mcebio	pluskal_mce_1D1_E19_id
FSELUFUYNUNZKD-UHFFFAOYSA-N	FSELUFUYNUNZKD	Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1	Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1	SR-4835	['SR-4835', '2387704-62-1', 'N-((5,6-dichloro-1H-benzo[d]imidazol-2-yl)methyl)-9-(1-methyl-1H-pyrazol-4-yl)-2-morpholino-9H-purin-6-amine', 'CHEMBL4877117', 'MFCD32263441', 'N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methyl-1H-pyrazol-4-yl)-2-(4-morpholinyl)-9H-purin-6-amine', 'RMF', 'SCHEMBL21566990', 'BCP33214', 'EX-A3449', 'BDBM50584000', 's8894', 'AKOS037649005', 'SR4835; SR 4835', 'AC-36889', 'BS-16231', 'SY325624', 'HY-130250', 'CS-0106031', 'D81560', 'N-[(5,6-dichloro-1H-1,3-benzodiazol-2-yl)methyl]-9-(1-methyl-1H-pyrazol-4-yl)-2-(morpholin-4-yl)-9H-purin-6-amine', 'N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine', 'N-[(5,6-Dichloro-2-benzoimidazolyl)methyl]-9-(1-methyl-4-pyrazolyl)-2-morpholino-9H-purin-6-amine', 'SR-4835', 'SR-4835', '2387704-62-1']	498.119861	1.3180199999999995	missing	mcebio	pluskal_mce_1D1_E19_id
IYHHRZBKXXKDDY-UHFFFAOYSA-N	IYHHRZBKXXKDDY	CCC(F)(F)c1c2c(N)c(C(N)=O)sc2nc(N2CCC(S(C)(=O)=O)CC2)c1	CCC(F)(F)c1c2c(N)c(C(N)=O)sc2nc(N2CCC(S(C)(=O)=O)CC2)c1	BI605906	['BI605906', '960293-88-3', '3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide', 'BI 605906', 'BI-605906', '3-Amino-4-(1,1-difluoropropyl)-6-[4-(methylsulfonyl)-1-piperidinyl]thieno[2,3-b]pyridine-2-carboxamide', '3-amino-4-(1,1-difluoropropyl)-6-(4-(methylsulfonyl)piperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide', 'GTPL9357', 'SCHEMBL4470165', 'CHEMBL4522930', 'IYHHRZBKXXKDDY-UHFFFAOYSA-N', 'BCP24511', 'EX-A2555', 'AKOS030211122', 'CS-4673', 'AC-36134', 'HY-13019', 'MS-27714', 'compound 115 [US20070293533]', 'F85237', 'A915499', '3-Amino-4-(1,1-difluoro- propyl)-6-(4-methanesulfonyl- piperidin-1-yl)-thieno[2,3- b]pyridine-2-carboxylic acid amide', '3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[5,4-b]pyridine-2-carboxamide', '3-Amino-4-(1,1-difluoropropyl)-6-[4-(methylsulfonyl)piperidino]thieno[2,3-b]pyridine-2-carboxamide', 'BI605906', 'BI605906', '960293-88-3']	432.110139	1.1935400000000005	missing	mcebio	pluskal_mce_1D1_E20_id
MOMCHYGXXYBDCD-UHFFFAOYSA-N	MOMCHYGXXYBDCD	CCn1cc(C(=O)O)c(=O)c2c1cc(NC1CCCCC1)c(F)c2N	CCn1cc(C(=O)O)c(=O)c2c1cc(NC1CCCCC1)c(F)c2N	AS1842856	['AS1842856', '836620-48-5', '5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'AS 1842856', 'AS-1842856', 'CHEMBL5192734', '5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', '5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid', 'FOXO1 inhibitor', 'SCHEMBL17387387', 'CHEBI:145800', 'BCP17382', 'EX-A2538', 'BDBM50600522', 's8222', 'AKOS032945046', 'CCG-267998', 'CS-6192', 'AC-36120', 'BS-17713', 'HY-100596', 'EN300-95548', 'C76673', 'AS-1842856;AS 1842856', 'Z1270398088', '5-amino-7-(cyclohexyl-amino)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'AS1842856', 'AS1842856', '836620-48-5']	347.16452	2.8410400000000005	both	mcebio	pluskal_mce_1D1_E20_id
ZIRLWIWYZCQZJW-UITAMQMPSA-N	ZIRLWIWYZCQZJW	[N-]=[N+]=NCc1cc(C(O)=CC(=O)C(=O)O)ccc1	[N-]=[N+]=NCc1cc(/C(O)=C/C(=O)C(=O)O)ccc1	HIV-1 Integrase Inhibitor	['HIV-1 Integrase Inhibitor', 'CHEMBL564495', 'SCHEMBL14730075', '2-Butenoic acid, 4-[3-(azidomethyl)phenyl]-2-hydroxy-4-oxo', 'BDBM50480814', 'AKOS040733382', 'CS-0461', 'NSC-742545', 'HY-13025', '2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid', '(Z)-4-(3-(azidomethyl)phenyl)-2-hydroxy-4-oxobut-2-enoic acid', '544467-07-4', 'HIV-1 Integrase Inhibitor', 'HIV-1 integrase inhibitor', '544467-07-4']	247.059306	1.94008	negative	mcebio	pluskal_mce_1D1_E20_id
BHJIBOFHEFDSAU-LBPRGKRZSA-N	BHJIBOFHEFDSAU	CC(NCc1ccc(OCc2ccccc2F)cc1)C(N)=O	C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O	Priralfinamide	['Priralfinamide', 'Ralfinamide', '133865-88-0', '(S)-2-((4-((2-Fluorobenzyl)oxy)benzyl)amino)propanamide', 'NW-1029', 'Priralfinamide [INN]', '(2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide', '(2S)-2-(4-(2-Fluorobenzyloxy)benzylamino)propanamide', 'FCE-26742A', '3LPF0S0GVV', 'Ralfinamida', 'PNU-0154339E', 'Ralfinamida [INN-Spanish]', 'UNII-3LPF0S0GVV', '(S)-2-[[4-[(2-Fluorobenzyl)oxy]benzyl]amino]propanamide', 'SCHEMBL67328', 'CHEMBL2107771', 'DTXSID70158406', 'BHJIBOFHEFDSAU-LBPRGKRZSA-N', 'BDBM161094', 'MFCD08272558', 'NW1029', 'AKOS016006629', 'DB06649', 'NCGC00370789-01', 'DS-18607', 'HY-101437', 'CS-0021330', 'NS00072947', 'F12108', 'A888008', '(S)-2-[4-(2-fluorobenzyloxy) benzylamino]propanamide', '(S)-2-[4-(2-fluorobenzyloxy)benzylamino]propanamide', 'Q21098885', '2-(((4-((2-fluorophenyl)methoxy)phenyl)methyl)amino)propanamide', 'US9051240, (S)-(+)-2-[4-(2-Fluorobenzyloxy)-benzylamino]-propanamide', '(S)-2-(4-(2-fluorobenzyloxy)benzylamino)propanamide', '(S)-2-[[4-(2-Fluorobenzyloxy)benzyl]amino]propanamide', 'Priralfinamide', 'Ralfinamide', '133865-88-0']	302.143056	1.79627	positive	mcebio	pluskal_mce_1D1_E20_id
GOVYBPLHWIEHEJ-UHFFFAOYSA-N	GOVYBPLHWIEHEJ	CN1CCc2c(C1)c1ccccc1n2Cc1ccc(C(=O)NO)cc1	CN1CCc2c(C1)c1ccccc1n2Cc1ccc(C(=O)NO)cc1	Tubastatin A	['Tubastatin A', '1252003-15-8', 'Tubastatin-A', 'Tubastatin A BASE', 'Tubastatin A (free base)', '2XTSOX1NF8', 'N-hydroxy-4-((2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)methyl)benzamide', 'Tubastatin A(free base)', 'UNII-2XTSOX1NF8', 'Tubastatin A (trifluoroacetate)', 'CHEMBL2018302', 'N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide', '1252003-15-8 (free base)', 'Benzamide, N-hydroxy-4-((1,2,3,4-tetrahydro-2-methyl-5H-pyrido(4,3-b)indol-5-yl)methyl)-', 'N-Hydroxy-4-((1,2,3,4-tetrahydro-2-methyl-5H-pyrido(4,3-b)indol-5-yl)methyl)benzamide', '4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide', 'TubaststinA HCl', 'N-Hydroxy-4-((2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl)benzamide', 'N-hydroxy-4-[(2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide', 'Benzamide, N-hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]-', 'N9W', 'MLS006011088', 'GTPL9702', 'SCHEMBL1057119', 'CHEBI:94186', 'EX-A685', 'GOVYBPLHWIEHEJ-UHFFFAOYSA-N', 'DTXSID701318079', 'HMS3656P20', 'HMS3744E15', 'BCP09011', 'CAC00315', 'BDBM50380399', 'HY-13271A', 'MFCD18071463', 's8049', 'AKOS027422742', 'Tubastatin A Trifluoroacetic Acid Salt', 'CCG-267860', 'CS-5376', 'SB19289', 'NCGC00263606-03', 'NCGC00263606-15', 'AS-16945', 'SMR004702876', 'FT-0700144', 'SW219287-2', 'US8748451, 6', 'J-690100', 'BRD-K00627859-001-01-5', 'Q27165946', '4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzenecarbohydroxamic acid', 'N-hydroxy-4-(2-methyl-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-ylmethyl)benzamide', '1-(4-{[2-(1H-Indazol-4-yl)-4-(4-morpholinyl)thieno[3,2-d]pyrimidin-6-yl]methyl}-1-piperazinyl)-6-methyl-5-heptene-1,4-dione', 'Tubastatin A Trifluoroacetate', 'DA-46698', 'EC-000.2473', 'N-Hydroxy-4-[(2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole-5-yl)methyl]benzamide', 'Tubastatin A', 'Tubastatin A', '1252003-15-8']	335.163377	2.14924	both	mcebio	pluskal_mce_1D1_E20_id
IVZKZONQVYTCKC-UHFFFAOYSA-N	IVZKZONQVYTCKC	Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1	Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1	Pritelivir	['Pritelivir', '348086-71-5', 'BAY 57-1293', 'BAY-57-1293', 'AIC316', 'N-Methyl-N-(4-methyl-5-sulfamoylthiazol-2-yl)-2-(4-(pyridin-2-yl)phenyl)acetamide', 'Pritelivir [INN]', 'BAY57-1293', 'AIC-316', '07HQ1TJ4JE', 'N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide', 'Pritelivir (BAY 57-1293)', '348086-71-5 (free base)', 'BAY 57-1293;AIC316', 'UNII-07HQ1TJ4JE', 'Benzeneacetamide, N-(5-(aminosulfonyl)-4-methyl-2-thiazolyl)-N-methyl-4-(2-pyridinyl)-', 'C18H18N4O3S2', 'N-(5-(AMINOSULFONYL)-4-METHYL-1,3-THIAZOL-2-YL)-N-METHYL-2-(4-(2-PYRIDINYL)PHENYL)ACETAMIDE', 'n-[5-(aminosulfonyl)-4-methyl-1,3-thiazol-2-yl]-n-methyl-2-[4-(2-pyridinyl)phenyl]acetamide', 'N-METHYL-N-(4-METHYL-5-SULFAMOYL-1,3-THIAZOL-2-YL)-2-(4-(PYRIDIN-2-YL)PHENYL)ACETAMIDE', 'N-METHYL-N-(4-METHYL-5-SULFAMOYL-1,3-THIAZOL-2-YL)-2-[4-(PYRIDIN-2-YL)PHENYL]ACETAMIDE', 'Pritelivir;AIC316', 'PRITELIVIR [WHO-DD]', 'PritelivirBAY-57-1293', 'SCHEMBL1074614', 'Pritelivir(BAY 57-1293)', 'CHEMBL4069597', 'DTXSID70188344', 'EX-A247', 'IVZKZONQVYTCKC-UHFFFAOYSA-N', 'HMS3653B15', 'HMS3744E03', 'BCP08742', 'YNA08671', 'MFCD18633192', 's7546', 'AKOS026750515', 'CCG-268675', 'CS-1693', 'DB11844', 'KS-5353', 'SB19731', 'NCGC00378984-02', 'AC-33065', 'HY-15303', 'LS-14637', 'N-(5-(Aminiosulfonyl)-4-methyl-1,3-thiazol-2-yl)-N-methyl-2-(4-(2-pyridinyl)phenyl)acetamide', 'FT-0732285', 'NS00069662', 'SW219861-1', 'A857450', 'Q15410303', 'N-methyl-N-(4-methyl-5-sulfamoyl-thiazol-2-yl)-2-[4-(2-pyridyl)phenyl]acetamide', 'BAY-571293; AIC-316; AIC 316;N-[5-(Aminosulfonyl)-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-[4-(2-pyridinyl)phenyl]acetamide;N-Methyl-N-(4-methyl-5-sulfamoylthiazol-2-yl)-2-(4-(pyridin-2-yl)phenyl)acetamide', 'N-[5-(Aminosulfonyl)-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-[4-(2-pyridinyl)phenyl] acetamide', 'N-[5-(Aminosulfonyl)-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-[4-(2-pyridyl)phenyl]acetamide', 'N-[5-(Aminosulphonyl)-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-[4-(2-pyridinyl)phenyl]acetamide', 'DA-42669', 'A13324', 'AIC316; BAY 57-1293', 'Pritelivir', 'Pritelivir', '348086-71-5']	402.082032	1.3883599999999998	both	mcebio	pluskal_mce_1D1_E20_id
SJFBTAPEPRWNKH-CCKFTAQKSA-N	SJFBTAPEPRWNKH	CC(C)CC(NC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(C)O)B(O)O	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O	Delanzomib	['Delanzomib', '847499-27-8', 'CEP-18770', 'CEP 18770', 'CT-47098', 'Delanzomib (CEP-18770)', 'NPH007098', '((R)-1-((2S,3R)-3-Hydroxy-2-(6-phenylpicolinamido)butanamido)-3-methylbutyl)boronic acid', 'NPH 007098', 'Delanzomib [USAN:INN]', 'UNII-6IF28942WO', 'Delanzomib [USAN]', '6IF28942WO', 'CHEMBL270515', 'Delanzomib (USAN)', 'CIP 18770', 'CIP-18770', 'NPH-007098', '[(1R)-1-[(2S,3R)-3-hydroxy-2-[(6-phenylpyridin-2-yl)formamido]butanamido]-3-methylbutyl]boronic acid', 'CT 47098', 'Boronic acid, ((1R)-1-(((2S,3R)-3-hydroxy-1-oxo-2-(((6-phenyl-2-pyridinyl)carbonyl)amino)butyl)amino)-3-methylbutyl)-', '((1R)-1-(((2s,3r)-3-hydroxy-2-(((6-phenylpyridin-2-yl)carbonyl)amino)-1-oxobutyl)amino)-3-methylbutyl)boronic acid', '[(1R)-1-[[(2S,3R)-3-Hydroxy-2-[[(6-phenylpyridin-2-yl)carbonyl]amino]-1-oxobutyl]amino]-3-methylbutyl]boronic acid', '[(1R)-1-[[(2S,3R)-3-Hydroxy-2-[[(6-phenylpyridin-2-yl)carbonyl]amino]-1-oxobutyl]amino]-3-methylbutyl]boronic acid.', 'CEP-18770 (Delanzomib)', 'delanzomibum', '[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid', 'Delanzomib, free base', 'DELANZOMIB [INN]', 'CEP-18770; Delanzomib', 'DELANZOMIB [WHO-DD]', 'SCHEMBL555047', 'CHEBI:141530', 'DTXSID901025656', 'AMY21646', 'EX-A2040', 'XIB49927', 'BDBM50329819', 'NSC764334', 'AKOS022185107', 'CS-1624', 'DB11956', 'NSC-764334', 'NCGC00346469-01', 'NCGC00346469-05', 'NCGC00346469-08', 'AC-24847', 'HY-10454', 'MS-27143', 'NS00073518', 'D10110', 'F84973', 'J-500001', 'Q27264956', '(R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)butanamido)-3-methylbutylboronic acid', '[(1R)-3-methyl-1-({N-[(6-phenylpyridin-2-yl)carbonyl]-L-threonyl}amino)butyl]boronic acid', '((1R)-1-((2S,3R)-3-HYDROXY-2-(6-PHENYLPYRIDINE-2-CARBOXAMIDO)BUTANAMIDO)-3-METHYLBUTYL)BORONIC ACID', '[(1R)-1-[[(2S,3R)-3-hydroxy-1-oxo-2-[[oxo-(6-phenyl-2-pyridyl)methyl]amino]butyl]amino]-3-methylbutyl]boronic acid', '[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]-3-methyl-butyl]boronic acid', '[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]-1-oxobutyl]amino]-3-methylbutyl]boronic acid', 'B-((1R)-1-((N-((6-PHENYLPYRIDIN-2-YL)CARBONYL)-L-THREONYL)AMINO)-3-METHYLBUTYL)BORONIC ACID', 'CEP18770', 'Delanzomib', 'Delanzomib', '847499-27-8']	413.212201	0.3359699999999995	both	mcebio	pluskal_mce_1D1_E20_id
RITAVMQDGBJQJZ-FMIVXFBMSA-N	RITAVMQDGBJQJZ	CNC(=O)c1ccccc1Sc1cc2c(cc1)c(C=Cc1ccccn1)n[nH]2	CNC(=O)c1ccccc1Sc1cc2c(cc1)c(/C=C/c1ccccn1)n[nH]2	Axitinib	['Axitinib', '319460-85-0', 'AG-013736', 'Inlyta', 'AG 013736', '(E)-N-Methyl-2-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)benzamide', 'AG-13736', 'axitinibum', 'C9LVQ0YUXG', 'UNII-C9LVQ0YUXG', 'NSC-757441', 'N-methyl-2-((3-((1E)-2-(pyridin-2-yl)ethenyl)-1H-indazol-6-yl)sulfanyl)benzamide', 'DTXSID3049049', 'CHEBI:66910', 'MFCD09837898', 'NSC757441', 'N-methyl-2-({3-[(E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide', 'DTXCID8028975', '(E)-N-methyl-2-(3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-ylthio)benzamide', 'N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide', 'NSC 757441', 'NCGC00241108-01', 'S1005', 'AXITINIB (MART.)', 'AXITINIB [MART.]', 'Benzamide, N-methyl-2-((3-((E)-2-(2-pyridinyl)ethenyl)-1H-indazol-6-yl)thio)-', 'N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE', 'Benzamide, N-methyl-2-((3-((1E)-2-(2-pyridinyl)ethenyl)-1H-indazo)-6-yl)thio)-', 'BENZAMIDE, N-METHYL-2-((3-((1E)-2-(2-PYRIDINYL)ETHENYL)-1H-INDAZOL-6-YL)THIO)-', 'N-METHYL-2((3-((1E0-2-(PYRIDIN-2-YL)ETHENYL)-1H-INAZOL-6-YLSUFANYL)BENZAMIDE', 'N-methyl-2-({3-[(1E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide', 'N-methyl-2-({3-[(E)-2-(pyridin-2-yl)vinyl]-1H-indazol-6-yl}sulfanyl)benzamide', 'Axitinib [USAN]', 'CAS-319460-85-0', 'AG013736', 'Axitinib [USAN:INN:JAN]', '4agc', 'Benzamide, N-methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]-', 'N-methyl-2-((3-((E)-2-(pyridin-2-yl)ethenyl)-1H-indazol-6-yl)sulfanyl)benzamide', 'N-methyl-2-((3-((E)-2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)sulfanyl)benzamide', 'Inlyta (TN)', '4ag8', 'Axitinib (JAN/USAN)', 'AXITINIB [INN]', 'AXITINIB [JAN]', 'AXITINIB [MI]', 'AXITINIB [VANDF]', 'AG-013736;Axitinib', 'AXITINIB [WHO-DD]', 'Axitinib,AG-013736', 'MLS006010164', 'SCHEMBL172918', 'AXITINIB [ORANGE BOOK]', 'GTPL5659', 'Axitinib, >=98% (HPLC)', 'CHEMBL1289926', 'N-methyl-2-[[3-[2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide', 'SCHEMBL22930506', 'BDBM25117', 'CHEBI:94568', 'EX-A337', 'L01XE17', 'BCPP000372', '1528729-60-3', 'BCP01371', 'Tox21_113597', 'NSC799341', 'AKOS015902898', 'N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]sulfanyl]benzamide', 'Tox21_113597_1', 'AC-1539', 'BCP9000345', 'CCG-264772', 'CS-0116', 'DB06626', 'KS-1448', 'NSC-799341', 'NCGC00241108-04', 'NCGC00241108-06', 'HY-10065', 'SMR002530046', 'AM20090673', 'NS00005657', 'SW219464-1', 'D03218', 'AB01274739-01', 'AB01274739_02', 'EN300-26869010', 'SR-01000941566', 'J-502064', 'Q-200662', 'Q4830631', 'SR-01000941566-1', 'BRD-K29905972-001-01-4', 'BRD-K29905972-001-02-2', 'Z2216885372', 'N-Methyl-2-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)benzamide', 'N-Methyl-[[3[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]-benzamide', 'N-Methyl-2-((3-((1E)-2-(pyridin-2-yl)ethen-1-yl)-1H-indazol-6-yl)sulfanyl)benzamide', 'N-methyl-2-({3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-6-yl}sulfanyl)benzamide', 'N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-2H-indazol-6-yl]sulfanyl]benzamide', 'Axitinib (AG 013736)', 'AG13736', 'Axitinib', 'Axitinib', '319460-85-0']	386.120132	3.830530000000003	both	mcebio	pluskal_mce_1D1_E20_id
ZMQMTKVVAMWKNY-YSXLEBCMSA-N	ZMQMTKVVAMWKNY	CC(C)CC1C(=O)OC(Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N(C)C(CC(C)C)C(=O)OC(Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N1C	CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C	Emodepside	['Emodepside', '155030-63-0', 'Bay-44-4400', 'Emodepside [INN]', 'UNII-YZ647Y5GC9', 'emodepsida', 'emodepsidum', 'BAY 44-4400', 'YZ647Y5GC9', 'CHEBI:78739', 'PF-1022-221', '(3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis(4-morpholinobenzyl)-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octaone', 'PF 1022-221', 'DTXSID50165799', 'PROCOX COMPONENT EMODEPSIDE', 'PROFENDER COMPONENT EMODEPSIDE', 'EMODEPSIDE COMPONENT OF PROCOX', 'Cyclo((R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl-(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl)', 'EMODEPSIDE COMPONENT OF PROFENDER', '(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone', 'EMODEPSIDE (EMA EPAR VETERINARY)', 'EMODEPSIDE [EMA EPAR VETERINARY]', '(3~{S},6~{R},9~{S},12~{R},15~{S},18~{R},21~{S},24~{R})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone', '(3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis(4-(morpholin-4-yl)benzyl)-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,5,8,11,14,17,20,23-octone', '(3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis[4-(morpholin-4-yl)benzyl]-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,5,8,11,14,17,20,23-octone', 'cyclo (D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-(4-(4-morpholinyl)phenyl)-D-2-hydroxypropanoyl-N-methyl-L-leucyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-(4-(4-morpholinyl)phenyl)-D-2-hydroxypropanoyl-N-methyl-L-leucyl)', 'cyclo [D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl]', 'cyclo[(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl-(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl]', 'EMODEPSIDE [MI]', 'SCHEMBL167580', 'EMODEPSIDE [GREEN BOOK]', 'CHEMBL2104404', 'DTXCID6088290', 'AKOS040759291', 'DB11403', 'NCGC00507682-01', 'AC-31930', 'NS00134287', 'C18390', 'E74446', 'A929940', 'Q1339032', '4,6,10,16,18,22-Hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone', '8I2', 'cyclo {D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl-D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl}', 'CYCLO((.ALPHA.R)-.ALPHA.-HYDROXY-4-(4-MORPHOLINYL)BENZENEPROPANOYL-N-METHYL-L-LEUCYL-(2R)-2-HYDROXYPROPANOYL-N-METHYL-L-LEUCYL-(.ALPHA.R)-.ALPHA.-HYDROXY-4-(4-MORPHOLINYL)BENZENEPROPANOYL-N-METHYL-L-LEUCYL-(2R)-2-HYDROXYPROPANOYL-N-METHYL-L-LEUCYL)', 'Cyclo(.alpha.R)-.alpha.-hydroxy-4-(4-morpholinyl)benzenepropanoyl-N-methyl-L-leucyl-(2R)-2-hydroxypropanoyl-N-methyl-L-leucyl-(.alpha.R)-.alpha.-hydroxy-4-(4-morpholinyl)benzenepropanoyl-N-methyl-L-le', 'Emodepside', 'Emodepside', '155030-63-0']	1118.651502	4.467360000000016	both	mcebio	pluskal_mce_1D1_E20_id
MDMJLMDBRQXOOI-UHFFFAOYSA-N	MDMJLMDBRQXOOI	CN1CCC(c2c[nH]c3c2cc(NC(=O)c2ccc(F)cc2)cc3)CC1	CN1CCC(c2c[nH]c3c2cc(NC(=O)c2ccc(F)cc2)cc3)CC1	182563-08-2	['182563-08-2', 'LY334370', 'LY 334370', 'LY-334370', '4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide', '5Q7I1WL2UY', 'CHEMBL101690', '4-Fluoro-N-(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)benzamide', '4-Fluoro-N-[3-(1-methyl-piperidin-4-yl)-1H-indol-5-yl]-benzamide', 'Benzamide, 4-fluoro-N-(3-(1-methyl-4-piperidinyl)-1H-indol-5-yl)-', '4-fluoro-n-(3-(1-methyl-4-piperidinyl)-1h-indol-5-yl)benzamide', '4-fluoro-n-[3-(1-methyl-4-piperidinyl)-1h-indol-5-yl]benzamide', 'LY-334,370', 'GTPL20', 'UNII-5Q7I1WL2UY', 'GTPL151', 'SCHEMBL6911508', 'DTXSID40415518', 'HMS3749M21', 'BCP29131', 'BDBM50130461', 'AKOS037515560', 'NCGC00378776-02', '[3H]LY334370', 'MS-25442', 'HY-103107', 'CS-0025021', 'A935177', 'L000364', 'Q6460422', '4-fluoro-N-[3-(1-methyl-4-piperidinyl)-1h-indol-5-yl]-benzamide', '182563-08-2', 'LY334370', '182563-08-2']	351.174691	3.450050000000002	positive	mcebio	pluskal_mce_1D1_E20_id
ZCCPLJOKGAACRT-UHFFFAOYSA-N	ZCCPLJOKGAACRT	Cc1c(Nc2c3cnn(C)c3nc(-c3cnccc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	Cc1c(Nc2c3cnn(C)c3nc(-c3cnccc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	NVP-BHG712	['NVP-BHG712', '940310-85-0', '4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide', 'NVP-BHG 712', 'BHG712', 'BHG-712', '4-Methyl-3-[[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide', 'N86NEM4R7Q', '4-methyl-3-((1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)-N-(3-(trifluoromethyl)phenyl)benzamide', '4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide', 'C26H20F3N7O', '4-Methyl-3-((1-methyl-6-(3-pyridinyl)-1H-pyrazolo(3,4-d)pyrimidin-4-yl)amino)-N-(3-(trifluoromethyl)phenyl)benzamide', '4-Methyl-3-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-N-[3-(trifluoromethyl)phenyl]benzamide', 'Benzamide, 4-methyl-3-((1-methyl-6-(3-pyridinyl)-1H-pyrazolo(3,4-d)pyrimidin-4-yl)amino)-N-(3-(trifluoromethyl)phenyl)-', 'Benzamide, 4-methyl-3-[[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]-', 'DXH', 'UNII-N86NEM4R7Q', 'MLS006011050', 'SCHEMBL4699731', 'CHEMBL3752910', 'CHEBI:91447', 'BHG 712', 'DTXSID90587779', 'EX-A160', 'HMS3655D10', 'HMS3672C11', 'HMS3747I03', 'NVP-BHG 712 [WHO-DD]', 'BCP02362', 'HY-13258A', 'MFCD20272929', 'NSC820799', 'NSC820919', 's2202', 'AKOS027301529', 'BCP9001010', 'CCG-269716', 'NSC-820799', 'NSC-820919', 'SB16586', 'NCGC00249391-01', '4-methyl-3-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-N-[3-(trifluoromethyl)phenyl]benzamide', 'AC-32065', 'BS-18262', 'SMR004702842', 'NVP-BHG712, >=98% (HPLC)', 'CS-0094280', 'FT-0726029', 'SW219930-1', 'F17367', 'J-515740', 'Q27163294', '4-Methyl-3-(1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-trifluoromethyl-phenyl)-benzamide', '4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide', '4-methyl-3-[[1-methyl-6-(3-pyridinyl)-4-pyrazolo[3,4-d]pyrimidinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide', 'NVPBHG712', 'NVP-BHG712', 'NVP-BHG712', '940310-85-0']	503.168143	3.634020000000002	both	mcebio	pluskal_mce_1D1_E21_id
DNVXATUJJDPFDM-QGZVFWFLSA-N	DNVXATUJJDPFDM	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)OC(C)(C)C)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@@H](CC(=O)OC(C)(C)C)N=C2c1ccc(Cl)cc1	1268524-71-5	['1268524-71-5', '(R)-(-)-JQ1 Enantiomer', '(-)-JQ1', '(-)-JQ-1', '6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl ester, (6R)-', '(R)-JQ1', '(R)-(-)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'tert-butyl 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate', 'tert-butyl (R)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', '(R)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno-[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'MFCD22124456', 'R-JQ1 Enantiomer', 'SCHEMBL881208', 'CHEMBL3220211', 'CHEBI:95081', 'EX-A463', 'BDBM205429', 'DTXSID501025735', 'LSM-6333', '(R)-JQ1;(-)-JQ1', 'HY-13030A', 'AKOS025147026', 'CS-0646', 'DS-8567', '(R)-JQ1 (3)', '(R)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'tert-Butyl 2-((6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'SW220194-1', '(-)-JQ1, >=95% (HPLC)', 'Q27166849', '(6R)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid 1,1-dimethylethyl ester', '(R)-(-)-JQ1', '(?)-JQ-1', 'A14160', '1268524-71-5', '(R)-(-)-JQ1 Enantiomer', '1268524-71-5']	456.138675	5.013090000000005	positive	mcebio	pluskal_mce_1D1_E21_id
LOGWGZNWEWFTJV-UHFFFAOYSA-N	LOGWGZNWEWFTJV	CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1	CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1	662164-09-2	['662164-09-2', 'N-(1-phenylethyl)-2-(piperazin-1-yl)quinazolin-4-amine', 'NCGC00379308', 'D3-|AArr', 'D3-betaArr', 'D3-betaArr - NCGC 00379308', 'MLS000708302', 'N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine', 'N-(1-phenylethyl)-2-(1-piperazinyl)-4-quinazolinamine', 'SMR000287769', 'D3-ssArr', 'D3-bArr', 'D3-Arr', 'D3-?Arr', 'D3?Arr; D3 ?Arr', 'ChemDiv3_006537', 'Neuro1_000172', 'SCHEMBL3635541', 'CHEMBL1520282', 'BDBM94963', 'cid_2950121', 'REGID_for_CID_2950121', 'HMS1491J03', 'HMS2709I18', 'BCP31008', 'C20H23N5', 'DNDI1417461', 'MFCD04077665', 'AKOS000425511', 'AKOS022078337', 'NCGC 00379308', 'IDI1_024447', 'BS-17364', 'HY-124867', 'CS-0088722', 'D81001', '1-phenylethyl-(2-piperazinoquinazolin-4-yl)amine', 'BRD-A04727956-001-01-3', 'BRD-A04727956-001-10-4', 'N-(1-Phenylethyl-2-piperazin-1-yl)quinazolin-4-amine', 'N-(1-phenylethyl)-2-piperazin-1-yl-quinazolin-4-amine', 'STK117931', 'D3-βArr', '662164-09-2', 'D3-βArr', '662164-09-2']	333.195346	1.96815	positive	mcebio	pluskal_mce_1D1_E21_id
BSISGUIVBKDTQO-JLXKDNNHSA-N	BSISGUIVBKDTQO	COc1cc(Cl)c(C(=O)NC(CNC2CCC(N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CNC(C)c2ccc(C)cc2)o1	COc1cc(Cl)c(C(=O)N[C@@H](CNC2CCC(N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1	BAY-850	['BAY-850', '2099142-76-2', 'CHEMBL4536031', 'N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)propan-2-yl]-2-chloro-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide', 'bay850', 'SCHEMBL18930553', 'SCHEMBL21144877', 'SCHEMBL21170224', 'EX-A5090', 'BDBM50520627', 'AKOS040741295', 'AC-31584', 'MS-30980', 'HY-119254', 'CS-0077425', 'D77977', 'N-((R)-1-(((1S,4S)-4-AMINOCYCLOHEXYL)AMINO)-3-(4-CYANOPHENYL)PROPAN-2-YL)-2-CHLORO-4-METHOXY-5-(5-((((R)-1-(P-TOLYL)ETHYL)AMINO)METHYL)FURAN-2-YL)BENZAMIDE', 'BAY-850', 'BAY-850', '2099142-76-2']	653.313268	5.669410000000005	both	mcebio	pluskal_mce_1D1_E21_id
FXQIIDINBDJDKL-SNVBAGLBSA-N	FXQIIDINBDJDKL	NCC1OB(O)c2c1cccc2OCCCO	NC[C@H]1OB(O)c2c1cccc2OCCCO	Epetraborole	['Epetraborole', '1093643-37-8', 'GSK-2251052', 'Epetraborole [INN]', 'UNII-6MC93Z2DF9', 'GSK2251052', '(S)-3-(aMinoMethyl)-7-(3-hydroxypropoxy)benzo[c][1,2]oxaborol-1(3H)-ol', 'AN-3365', '6MC93Z2DF9', 'AN3365', 'GSK 2251052', '3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol', '1-Propanol, 3-(((3S)-3-(aminomethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)oxy)-', '(s)-3-aminomethyl-7-(3-hydroxy-propoxy)-3h-benzo[c][1,2]oxaborol-1-ol', 'AN3365; Epetraborole', 'EPETRABOROLE [WHO-DD]', 'SCHEMBL1498692', 'CHEMBL3549142', 'DTXSID20148913', 'BCP18025', 'EX-A2426', 'DB11744', 'AC-35364', 'AC-36068', 'NS00073586', 'Q27265149', '(3S)-3-(aminomethyl)-7-(3-hydroxypropoxy)-1,3-dihydro-2,1-benzoxaborol-1-ol', '1234563-16-6', 'Epetraborole (hydrochloride)', 'Epetraborole hydrochloride', 'Epetraborole HCl', 'AN3365(Epetraborole)', 'MM0NZY12FA', 'GSK2251052 hydrochloride', '(S)-3-(aminomethyl)-7-(3-hydroxypropoxy)benzo[c][1,2]oxaborol-1(3H)-ol hydrochloride', '3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride', '1-Propanol, 3-[[(3S)-3-(aminomethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl]oxy]-, hydrochloride (1:1)', '1-Propanol, 3-(((3S)-3-(aminomethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)oxy)-, hydrochloride (1:1)', 'UNII-MM0NZY12FA', 'SCHEMBL1980656', 'CHEMBL3527377', 'Epetraborole HCl, AN3365 HCl', 'GSK-052', 'BCP18023', 'EX-A1006', 'HY-12479A', 'MFCD30343855', 'AKOS030573298', 'CS-5750', 'MS-23886', 'EPETRABOROLE HYDROCHLORIDE [WHO-DD]', 'A16329', 'F17416', 'EN300-22046930', 'Q27284113', '(3S)-3-(aminomethyl)-7-(3-hydroxypropoxy)-1,3-dihydro-2,1-benzoxaborol-1-ol hydrochloride', 'Epetraborole', 'Epetraborole (hydrochloride)', '1234563-16-6']	237.117238	-1.3518199999999996	positive	mcebio	pluskal_mce_1D1_E21_id
UMKFEPPTGMDVMI-UHFFFAOYSA-N	UMKFEPPTGMDVMI	O=P1(N(CCCl)CCCl)OCCCN1CCCl	O=P1(N(CCCl)CCCl)OCCCN1CCCl	Trofosfamide	"['Trofosfamide', '22089-22-1', 'Trophosphamide', 'Ixoten', 'Trifosfamide', 'Trofosfamid', 'Trofosfamide [INN]', 'Trofosfamidum', 'A-4828', 'Z 4828', 'ASTA Z 4828', 'Z-4828', 'NSC-109723', 'H64JRU6GJ0', 'MLS002704177', 'N,N,3-Tris(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide', 'Trofosfamide (INN)', '3-(2-Chloroethyl)-2-(bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin 2-oxide', '72282-85-0', 'Trilofosfamida', 'Triphosphamide', 'Trisfosfamide', 'Trilophosphamide', 'N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine', 'Trophosphamid', '2-(bis(2-chloroethyl)amino)-3-(2-chloroethyl)-1,3,2-oxazaphosphinane 2-oxide', 'SMR001570883', 'TFF', 'Trofosfamida [Spanish]', 'NSC 109723', 'Trofosfamidum [INN-Latin]', 'Trofosfamido [INN-Spanish]', 'Trofosfamida', 'Trofosfamido', '?trofosfamide', 'CCRIS 4442', '72282-84-9', 'EINECS 244-770-8', 'BRN 0532530', 'TROFOSFAMIDE [MI]', 'UNII-H64JRU6GJ0', 'SCHEMBL8236', ""N,N-3'-Tris(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine, 2-oxide"", 'TROFOSFAMIDE [MART.]', 'MLS006010763', 'TROFOSFAMIDE [WHO-DD]', 'CHEMBL462019', 'DTXSID60865031', 'CHEBI:135381', 'UMKFEPPTGMDVMI-UHFFFAOYSA-N', 'XAA08922', 'NSC109723', 'NSC314927', 'NSC314928', 'AKOS030255922', ""N,N,N'-Tris(2-chloraethyl)-N',O-propylen-phosphorsaureester-diamid [German]"", ""N,N,N'-Tris(2-chloroethyl)-N',O-propylene phosphoric acid ester diamide"", 'DB12902', 'NSC-314927', 'NSC-314928', '2-(Bis(2-chloroethyl)amino)-3-(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide', '2H-1,3,2-Oxazaphosphorin-2-amine, N,N,3-tris(2-chloroethyl)tetrahydro-, 2-oxide', '3-(2-Chloroethyl)-2-(bis(2-chloroethyl)amino)perhydro-2H-1,3,2-oxazaphosphorine 2-oxide', '2H-1,3,2-Oxazaphosphorine, 2-(bis(2-chloroethyl)amino)-3-(2-chloroethyl)tetrahydro-, 2-oxide', 'Cyclophosphamide, N-monochloroethyl deriv.', 'HY-119824', 'CS-0078076', 'FT-0675702', 'NS00002958', 'Cyclophosphamide, N-monochloroethyl derivative', 'D07252', 'J-014484', 'BRD-A91386192-001-04-0', 'Q10384947', ""N,N,N'-Tris(2-chloraethyl)-N',O-propylen-phosphorsaureester-diamid"", '2H-1,2-Oxaphosphorin-2-amine, tetrahydro-N,N,3-tris(2-chloroethyl)-, 2-oxide', '2H-1,2-Oxazaphosphorin-2-amine, N,N,3-tris(2-chloroethyl)tetrahydro-, 2-oxide', '2H-1,2-Oxazaphosphorin-2-amine, N,N,3-tris(2-chloroethyl)tetrahydro-, 2-oxide, (+)-', '2H-1,2-Oxazaphosphorin-2-amine, N,N,3-tris(2-chloroethyl)tetrahydro-, 2-oxide, (-)-', '3-(2-Chloroethyl)-2-[bis(2-chloroethyl)amino]perhydro-2H-1,2-oxazaphosphorine 2-oxide', '2H-1,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]-3-(2-chloroethyl)tetrahydro-, 2-oxide', 'Trofosfamide', 'Trofosfamide', '22089-22-1']"	322.017147	2.8352000000000013	positive	mcebio	pluskal_mce_1D1_E21_id
HWQQDVNGHZIALS-UHFFFAOYSA-N	HWQQDVNGHZIALS	CC(C)(C)OC(=O)c1cnc(-n2[nH]cc(-n3ccnn3)c2=O)cc1	CC(C)(C)OC(=O)c1cnc(-n2[nH]cc(-n3ccnn3)c2=O)cc1	IOX4	['IOX4', '1154097-71-8', 'tert-butyl 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinate', 'QEE', 'SCHEMBL3703019', 'CHEMBL3646117', 'BDBM118338', 'C15H16N6O3', 'EX-A1535', 's6684', 'ZB1530', 'AKOS037648551', 'tert-butyl 6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylate', 'AC-35528', 'BS-14570', 'HY-120110', 'CS-0069508', 'D81085', 'EN300-717519', 'US8653111, 62', 'A936203', 'Z2313547175', 'tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate', 'tert-butyl 6-[5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl]pyridine-3-carboxylate', 'MFCD31691406', 'IOX4', 'IOX4', '1154097-71-8']	328.128388	1.5617599999999996	both	mcebio	pluskal_mce_1D1_E21_id
TVGLGJWCZSCAEM-UHFFFAOYSA-N	TVGLGJWCZSCAEM	CCCCCCCCCCCCCCOC(=O)c1cnccc1	CCCCCCCCCCCCCCOC(=O)c1cnccc1	Tetradecyl nicotinate	['Tetradecyl nicotinate', 'Myristyl nicotinate', '273203-62-6', 'tetradecyl pyridine-3-carboxylate', '3-Pyridinecarboxylic acid, tetradecyl ester', '8QWM6I035C', 'MFCD16620608', 'Myristylnicotinate', 'tetradecylnicotinate', 'UNII-8QWM6I035C', 'Nicotinic acid, tetradecyl ester', 'C20H33NO2', 'myristyl-nicotinate', 'PRO-NAD', 'Tetradecan-1-ol, nicotinate', 'SCHEMBL135491', 'CHEMBL4303439', 'DTXSID30181770', 'TVGLGJWCZSCAEM-UHFFFAOYSA-N', 'MYRISTYL NICOTINATE [INCI]', 'AKOS024258483', 'DS-9346', 's10627', 'SY025969', 'HY-133027', 'CS-0109493', 'FT-0738775', 'A876978', 'Q27270911', 'Nicotinic acid myristyl ester', 'DA-42952', 'Tetradecyl nicotinate', 'Myristyl nicotinate', '273203-62-6']	319.251129	5.884790000000006	missing	mcebio	pluskal_mce_1D1_E21_id
APHGZZPEOCCYNO-UHFFFAOYSA-N	APHGZZPEOCCYNO	C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1	C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1	1214265-56-1	['1214265-56-1', 'WZ3146', 'WZ-3146', 'N-(3-((5-chloro-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide', 'N-[3-[[5-Chloro-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide', 'N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide', 'N-[3-[[5-chloro-2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide', 'WZ 3146', 'SCHEMBL93510', 'MLS006011279', 'CHEMBL1643976', 'CHEBI:94728', 'DTXSID10659649', 'HMS3654M14', 'BCP02838', 'EX-A3742', 's1170', 'AKOS027270149', 'CCG-269401', 'CS-0111', 'SB19362', 'NCGC00346496-01', 'NCGC00346496-04', 'AC-32055', 'AS-55862', 'HY-12001', 'SMR004703029', 'SW219394-1', 'D70853', 'A891789', 'J-523323', 'BRD-K73293050-001-01-5', 'Q27166520', 'N-[3-({5-Chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide', 'N-[3-[[5-Chloro-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]oxy]phenyl]-2-propenamideWZ3416', '1214265-56-1', 'WZ-3146', '1214265-56-1']	464.172752	2.09494	both	mcebio	pluskal_mce_1D1_E21_id
BIIVYFLTOXDAOV-YVEFUNNKSA-N	BIIVYFLTOXDAOV	CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C(O)C1	CN1CC[C@H](c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)[C@H](O)C1	Flavopiridol	['Flavopiridol', 'Alvocidib', '146426-40-6', 'Alvocidib freebase', 'L86-8275', 'L 868275', 'L-868275', 'Flavopiridol (Alvocidib)', 'HMR-1275', 'HMR 1274', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one', 'L 86-8275', '2-(2-chlorophenyl)-5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one', 'CHEMBL428690', '45AD6X575G', '2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE', 'NSC 649890 HCl', 'MDL-107826A', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]chromen-4-one', 'Alvocidib [INN]', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-', 'FLAVO', 'Flavoperidol', 'Alvocidib [USAN]', 'Alvocidib [USAN:INN]', 'alvocidibum', 'UNII-45AD6X575G', 'CCRIS 9399', '4H-1-BENZOPYRAN-4-ONE, 2-(2-CHLOROPHENYL)-5,7-DIHYDROXY-8-((3S,4R)-3-HYDROXY-1-METHYL-4-PIPERIDINYL)-', '(-)cis-5,7-Dihydroxy-2-(2-chlorophenyl)-8-(4-(3-hydroxy-1-methyl)piperidinyl)-4H-1-benzopyran-4-one', 'NSC649890', '1c8k', '1e1y', 'Alvocidib (USAN/INN)', 'FLAVOPIRIDOL [MI]', 'ALVOCIDIB [MART.]', 'ALVOCIDIB [WHO-DD]', 'SCHEMBL3652', 'Flavopiridol HCl; Alvocidib', 'L868275', 'BDBM5655', 'GTPL5680', 'CHEBI:47344', 'DTXSID20904970', 'EX-A1901', 'Flavopiridol,Alvocidib, HMR-1275', 'HMR-1274', 'MFCD20501884', 'NSC799330', 's1230', 'AKOS022182942', 'AM84422', 'CCG-268666', 'DB03496', 'NSC-799330', '(-)-cis-5,7-dihydroxy-2-(2-chlorophenyl)-8-(4-(3-hydroxy-1-methyl)piperidinyl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-((3R,4S)-3-hydroxy-1-methyl-4-piperidinyl)-, rel-(-)-', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-, cis-(-)-', 'AS-74761', 'HY-10005', 'NS00071644', 'A25160', 'D09868', 'EN300-22867972', 'J-008219', 'Q4063441', 'BRD-K87909389-001-01-2', '(-)-CIS-2-(2-CHLOROPHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYLPIPERIDIN-4-YL)-4H-1-BENZOPYRAN-4-ONE', '2-(2-chlorophenyl)-5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one;Alvocidib', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-2,3-dihydro-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-', '5,7-Dihydroxy-2-(2-chlorophenyl)-8-(1-methyl-3beta-hydroxypiperidin-4beta-yl)-4H-1-benzopyran-4-one', 'HMR-1275; Alvocidib; L86-8275', 'Flavopiridol', 'Flavopiridol', '146426-40-6']	401.103	2.416520000000001	missing	mcebio	pluskal_mce_1D1_E21_id
UXDGHRWOHOPKIL-UHFFFAOYSA-N	UXDGHRWOHOPKIL	CCN(CC)CCNC(=S)Nc1cc2c(C)cc(N3CCN(CC)CC3)nc2cc1	CCN(CC)CCNC(=S)Nc1cc2c(C)cc(N3CCN(CC)CC3)nc2cc1	D-I03	"['D-I03', '688342-78-1', 'CHEMBL1718911', ""N-[2-(diethylamino)ethyl]-N'-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea"", '3-[2-(DIETHYLAMINO)ETHYL]-1-[2-(4-ETHYLPIPERAZIN-1-YL)-4-METHYLQUINOLIN-6-YL]THIOUREA', 'MLS001197673', 'SCHEMBL21448660', 'D I03;DI03', 'HMS2850O18', 'BCP31555', 'BDBM50565809', 'AKOS001498892', 'D103', 'MS-27597', 'SMR000559928', 'HY-124691', 'CS-0087335', 'VU0483593-1', 'A936870', '1-[2-(Diethylamino)ethyl]-3-[2-(4-ethyl-1-piperazinyl)-4-methyl-6-quinolinyl]thiourea', '1-[2-(diethylamino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea', 'D-I03', 'D-I03', '688342-78-1']"	428.272216	2.0689700000000006	both	mcebio	pluskal_mce_1D1_E22_id
ZXSGSFMORAILEY-HNNXBMFYSA-N	ZXSGSFMORAILEY	O=[N+]([O-])c1cn2CC(OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1	O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1	TBA-354	['TBA-354', '1257426-19-9', '(s)-2-nitro-6-((6-(4-(trifluoromethoxy)phenyl)pyridin-3-yl)methoxy)-6,7-dihydro-5h-imidazo[2,1-b][1,3]oxazine', 'TBA 354', '911T37M2WY', 'TBA354', '((6S)-6-((6-(4-(Trifluoromethoxy)phenyl)-3-pyridyl)methoxy)-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazin-2-yl)azinic acid', '(sn31354((S)-2-Nitro-6-((6-(4-trifluoromethoxy)phenyl)pyridine-3-yl)methoxy)-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazine))', '5H-Imidazo[2,1-b][1,3]oxazine, 6,7-dihydro-2-nitro-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methoxy]-, (6S)-', 'ZXSGSFMORAILEY-HNNXBMFYSA-N', '(6S)-2-nitro-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine', 'SCHEMBL508426', 'UNII-911T37M2WY', 'CHEMBL1630563', 'EX-A526', '(6S)-2-Nitro-6-({6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl}methoxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine', '(6S)-2-nitro-6-[[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine', '5-({[(6S)-2-NITRO-5H,6H,7H-IMIDAZO[2,1-B][1,3]OXAZIN-6-YL]OXY}METHYL)-2-[4-(TRIFLUOROMETHOXY)PHENYL]PYRIDINE', 'MFCD28009369', 'AKOS025404945', 'CS-3576', 'NCGC00390647-01', 'AC-35402', 'HY-12485', 'MS-27814', 'A889959', 'Q27896161', '(6S)-6,7-Dihydro-2-nitro-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methoxy]-5H-imidazo[2,1-b][1,3]oxazine', 'TBA-354', 'TBA-354', '1257426-19-9']	436.099454	1.98954	both	mcebio	pluskal_mce_1D1_E22_id
PPTKULJUDJWTSA-UHFFFAOYSA-N	PPTKULJUDJWTSA	CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3n[nH]nn3)cc2)c2ccc(C3CCCCC3)cc2)c1	CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3n[nH]nn3)cc2)c2ccc(C3CCCCC3)cc2)c1	307986-98-7	['307986-98-7', 'NNC0640', 'NNC-0640', '4-[1-(4-Cyclohexylphenyl)-3-(3-methanesulfonylphenyl)ureidomethyl]-N-(2H-tetrazol-5-yl)benzamide', '4-{[(4-Cyclohexylphenyl){[3-(Methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1h-Tetrazol-5-Yl)benzamide', '4-((1-(4-Cyclohexylphenyl)-3-(3-(methylsulfonyl)phenyl)ureido)methyl)-N-(1H-tetrazol-5-yl)benzamide', '4-{[3-(4-cyclohexylphenyl)[(3-methanesulfonylphenyl)carbamoyl]amino]methyl}-N-(2H-1,2,3,4-tetrazol-5-yl)benzamide', '97V', 'GTPL9574', 'SCHEMBL4085171', 'CHEMBL4758265', 'BCP32133', 'NNC-0640; NNC 0640', 'AC-31470', 'MS-30333', 'HY-124622', 'CS-0087150', '4-[[(4-cyclohexylphenyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide', '4-[[4-cyclohexyl-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide', '307986-98-7', 'NNC-0640', '307986-98-7']	573.215823	3.7279300000000015	both	mcebio	pluskal_mce_1D1_E22_id
BOSNKHFAOWELSW-UHFFFAOYSA-N	BOSNKHFAOWELSW	COc1ccccc1N1C(=O)CSC1c1cc(C(=O)NCCCCc2ccccc2)ccc1	COc1ccccc1N1C(=O)CSC1c1cc(C(=O)NCCCCc2ccccc2)ccc1	WJ460	['WJ460', '1415251-36-3', '3-(3-(2-Methoxyphenyl)-4-oxothiazolidin-2-yl)-N-(4-phenylbutyl)benzamide', '3-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]-N-(4-phenylbutyl)benzamide', '3-(3-(2-Methoxyphenyl)-4-oxothiazolidin-2-yl)-N-(4- phenylbutyl)benzamide', 'phenylbutyl)benzamide', 'EX-A3425', 'AKOS040742825', 'MS-28459', 'HY-124632', 'CS-0087181', '3-(3-(2-Methoxyphenyl)-4-oxothiazolidin-2-yl)-N-(4-', 'WJ460', 'WJ460', '1415251-36-3']	460.182064	4.219350000000003	both	mcebio	pluskal_mce_1D1_E22_id
NBHPRWLFLUBAIE-UHFFFAOYSA-N	NBHPRWLFLUBAIE	O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1	O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1	Halopemide	['Halopemide', '59831-65-1', 'R 34,301', 'R-34301', 'NSC-354856', 'MLS003171133', '65Q28TV0ZY', 'CHEMBL245621', 'N-(2-(4-(5-Chloro-2-oxo-1-benzimidazolinyl)piperidino)ethyl)-p-fluorobenzamide', 'Halopemida', 'Halopemidum', 'Benzamide, N-(2-(4-(5-chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl)ethyl)-4-fluoro-', 'N-(2-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-4-fluorobenzamide', 'N-[2-[4-(5-Chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]-ethyl]-4-fluoro-benzamide', 'N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide', 'Halopemide [USAN:INN]', 'Halopemidum [INN-Latin]', 'Halopemida [INN-Spanish]', 'NSC 354856', 'UNII-65Q28TV0ZY', 'Halopemide, 8', 'N-[2-[4-(5-Chloro-2-oxo-1-benzimidazolinyl)piperidino]ethyl]-p-fluorobenzamide', 'HALOPEMIDE [INN]', 'Halopemide (USAN/INN)', 'HALOPEMIDE [USAN]', 'N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide', 'R 34301', 'cid_65490', 'MLS006012046', 'SCHEMBL121267', 'Halopemide, >=98% (HPLC)', 'DTXSID20208561', 'NBHPRWLFLUBAIE-UHFFFAOYSA-N', 'HMS3648G20', 'BDBM50206160', 'NSC354856', 'AKOS040741828', 'N-(2-(4-(5-Chlor-2,3-dihydro-2-oxo-1-benzimidazolyl)piperidino)ethyl)-4-fluorbenzamid', 'MS-27272', 'SMR001875041', 'SMR002529688', 'HY-119093', 'CS-0067969', 'VU0155067-2', 'D02665', 'SR-01000946369', 'SR-01000946369-1', 'Q27263902', 'Benzamide,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]ethyl]-4-fluoro-', 'MJV', 'N-(2-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-4-fluorobenzamide', 'N-[2-[4-(5-Chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]ethyl]-4-fluorobenzamide', 'Halopemide', 'Halopemide', '59831-65-1']	416.141532	3.605760000000002	both	mcebio	pluskal_mce_1D1_E22_id
SPDQRCUBFSRAFI-DOMZBBRYSA-N	SPDQRCUBFSRAFI	CC1COCCN1c1cc(=O)n2CCC(C(F)(F)F)N(Cc3cc(Cl)cnc3)c2n1	C[C@@H]1COCCN1c1cc(=O)n2CC[C@@H](C(F)(F)F)N(Cc3cc(Cl)cnc3)c2n1	SAR405	['SAR405', '1523406-39-4', 'SAR-405', '(S)-1-((5-chloropyridin-3-yl)methyl)-8-((R)-3-methylmorpholino)-2-(trifluoromethyl)-3,4-dihydro-1H-pyrimido[1,2-a]pyrimidin-6(2H)-one', '(S)-9-((5-chloropyridin-3-yl)methyl)-2-((R)-3-methylmorpholino)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one', 'CHEMBL3622372', '(8S)-9-[(5-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one', 'SAR 405', 'GTPL9353', 'SCHEMBL16736080', 'SPDQRCUBFSRAFI-DOMZBBRYSA-N', 'EX-A2522', 'YKC40639', 'BDBM50121212', 'MFCD28411361', 's7682', 'AKOS025396180', 'CCG-269168', 'CS-5756', 'NCGC00381477-07', 'NCGC00388558-01', 'AC-33652', 'AS-75187', 'HY-12481', 'P14670', '(2S)-1-[(5-chloropyridin-3-yl)methyl]-8-[(3R)-3-methylmorpholin-4-yl]-2-(trifluoromethyl)-1H,2H,3H,4H,6H-[1,3]diazino[1,2-a]pyrimidin-6-one', '1TT', 'SAR405', 'SAR405', '1523406-39-4']	443.133587	2.9419600000000017	both	mcebio	pluskal_mce_1D1_E22_id
MZDKLVOWGIOKTN-UHFFFAOYSA-N	MZDKLVOWGIOKTN	CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O	CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O	PF-562271	['PF-562271', '717907-75-0', 'PF-00562271 free base', 'PF-562271 free base', 'PF562271', 'PF 562271', 'CHEMBL1084546', 'N-METHYL-N-[3-[[[2-[(2-OXO-2,3-DIHYDRO-1H-INDOL-5-YL)AMINO]-5-TRIFLUOROMETHYLPYRIMIDIN-4-YL]AMINO]METHYL]PYRIDIN-2-YL]METHANESULFONAMIDE', '717907-75-0 (free base)', 'K5BX8ZA7UF', 'N-methyl-N-(3-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)methanesulfonamide', 'N-[3-[[[2-[(2,3-Dihydro-2-oxo-1H-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]-N-methyl-methanesulfonamide', 'PF-562,271', 'PF562271 besylate;PF 562271 besylate', 'N-methyl-N-(3-((2-(2-oxoindolin-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)pyridin-2-yl)methanesulfonamide', 'N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide', 'PF-562271 BESILATE', 'N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide', 'C21H20F3N7O3S', 'Kinome_3857', '3bz3', 'UNII-K5BX8ZA7UF', 'MLS006011245', 'GTPL9381', 'SCHEMBL1206959', 'CHEBI:91370', 'DTXSID10471000', 'MZDKLVOWGIOKTN-UHFFFAOYSA-N', 'BCPP000114', 'HMS3244K07', 'HMS3244K08', 'HMS3244L07', 'HMS3265M11', 'HMS3265M12', 'HMS3265N11', 'HMS3265N12', 'HMS3651D06', 'AMY21304', 'BCP01852', 'EX-A1385', 'BDBM50318884', 'MFCD16038299', 'NSC754356', 'NSC800849', 's2890', 'PF-562271 [WHO-SDG]', 'AKOS015904318', 'CCG-265006', 'NSC-754356', 'NSC-800849', 'PF-562271- (FAK)', 'NCGC00242495-01', 'NCGC00242495-18', 'AC-27466', 'AS-16220', 'HY-10459', 'SMR004703004', 'FT-0711878', 'SW219484-2', 'PF-562271; VS-6062', 'PF-562,271-26', 'SR-00000003721', 'J-521695', 'SR-00000003721-2', 'BRD-K99545815-001-01-4', 'Q27163236', 'Methanesulfonamide, n-[3-[[[2-[(2,3-dihydro-2-oxo-1h-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]- n-methyl-', 'Methanesulfonamide, N-[3-[[[2-[(2,3-dihydro-2-oxo-1H-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]-N-methyl', 'n-[3-[[[2-[(2,3-dihydro-2-oxo-1h-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]-n-methylmethanesulfonamide', 'N-[3-[[[2-[(2,3-H-2-oxo-1H-indol-5-yl)amino]-5-(trifluoroMe)-4-pyrimidinyl]amino]Me]-2-pyridinyl]-N-Me-methanesulfonamide 95%', 'N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]methanesulfonamide', 'J3.654.805C', '939791-38-5', 'PF-562271 (besylate)', 'PF-00562271', 'PF-562271 besylate', '939791-38-5 (besylate)', 'PF-562271 (benzesulfonate salt)', 'N-methyl-N-(3-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)methanesulfonamide benzenesulfonate', 'FK2M84H8UI', 'CHEMBL2430359', 'PF-562271 PHSO3H SALT', 'N-[3-[[[2-[(2,3-Dihydro-2-oxo-1H-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]-N-methyl-methanesulfonamide benzenesulfonate', 'N-methyl-N-(3-((2-(2-oxoindolin-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)pyridin-2-yl)methanesulfonamide benzenesulfonate', 'benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide', 'PF 562271 besylate', 'UNII-FK2M84H8UI', 'PF-00562271 Besylate', 'PF-562271 benzenesulfonate', 'SCHEMBL20471937', 'DTXSID40240064', 'EX-A573', 'HMS3651N09', 'BCP14770', 'MFCD14105612', 's2672', 'PF 562271 [WHO-DD]', 'AKOS025401942', 'CCG-270344', 'SB12448', 'AC-27465', 'AS-75267', 'HY-10458', 'FT-0700417', 'SW219484-1', 'A12580', 'PF 00562271-26', 'PF-562,271, >=98% (HPLC)', 'J-523694', 'Methanesulfonamide, N-(3-(((2-((2,3-dihydro-2-oxo-1H-indol-5-yl)amino)-5-    (trifluoromethyl)-4-pyrimidinyl)amino)methyl)-2-pyridinyl)-N-methyl-, benzenesulfonate (1:1)', 'METHANESULFONAMIDE, N-(3-(((2-((2,3-DIHYDRO-2-OXO-1H-INDOL-5-YL)AMINO)-5-(TRIFLUOROMETHYL)-4-PYRIMIDINYL)AMINO)METHYL)-2-PYRIDINYL)-N-METHYL-, BENZENESULFONATE', 'N-Methyl-n-(3-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)methanesulfonamide benzene sulfonate', 'N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide; benzenesulfonic acid', 'PF562271 besylate; PF 562271 besylate', 'PF-562271', 'PF-562271 (besylate)', '939791-38-5']	507.130043	1.0693200000000005	positive	mcebio	pluskal_mce_1D1_E22_id
QIFJOFNVIVQRNJ-UHFFFAOYSA-N	QIFJOFNVIVQRNJ	Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3ccccc3F)n2)cc1	Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3ccccc3F)n2)cc1	TA-02	['TA-02', '1784751-19-4', 'TA 02', 'TA02', '4-[2-(2-fluorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine', '4-(2-(2-Fluorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyridine', 'SCHEMBL17002317', 'EX-A933', 'US10865384, Example 1b', 'BDBM476176', 'BCP24228', 'MFCD29924749', 's6807', 'AKOS025142106', 'US10865384, Compound IM-30', 'CS-5576', 'NCGC00387273-01', 'NCGC00387273-02', 'AC-35352', 'BT163765', 'MS-25021', 'HY-100115', 'F17435', 'A911166', '4-(2-(2-Fluorophenyl)-4-(fluorophenyl)-1H-imidazol-5-yl)pyridine', 'TA-02', 'TA-02', '1784751-19-4']	333.107754	3.9438400000000016	both	mcebio	pluskal_mce_1D1_E22_id
UJHBVMHOBZBWMX-UHFFFAOYSA-N	UJHBVMHOBZBWMX	CCOC(=O)c1cc(N)c(NC2CCCCC2)cc1	CCOC(=O)c1cc(N)c(NC2CCCCC2)cc1	Ferrostatin-1	['Ferrostatin-1', '347174-05-4', 'Ethyl 3-amino-4-(cyclohexylamino)benzoate', 'Ferrostatin-1 (Fer-1)', 'Ferrostatin 1', 'Fer-1', 'Benzoic acid, 3-amino-4-(cyclohexylamino)-, ethyl ester', '3-amino-4-cyclohexylaminobenzoic acid ethyl ester', 'MFCD08072959', '3-amino-4-(cyclohexylamino)-benzoic acid, ethyl ester', 'ferrrostatin 1', 'SCHEMBL2032512', 'CHEMBL3633556', 'SCHEMBL18137149', 'CHEBI:173086', 'UJHBVMHOBZBWMX-UHFFFAOYSA-N', 'HMS3653M21', 'BCP17366', 'EX-A4243', 's7243', 'AKOS003388952', 'CCG-267075', 'SB19587', 'ethyl 3-amino-4-cyclohexylaminobenzoate', 'Ethyl3-amino-4-(cyclohexylamino)benzoate', 'NCGC00370951-06', 'AC-36537', 'AS-57497', 'SY270013', 'HY-100579', 'CS-0019733', 'F1302', 'SW219400-1', 'C74788', '3-Amino-4-cyclohexylaminobenzoic acid, ethyl ester', 'A903830', '3-Amino-4-cyclohexylamino-benzoic Acid Ethyl Ester', 'J-019728', 'ALBB-024198', 'SRS-8-28', 'Ferrostatin-1', 'Ferrostatin-1', '347174-05-4']	262.168128	2.3741700000000003	positive	mcebio	pluskal_mce_1D1_E22_id
NMJMRSQTDLRCRQ-UHFFFAOYSA-N	NMJMRSQTDLRCRQ	COc1c(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)ccc(N2CCC(O)CC2)c1	COc1c(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)ccc(N2CCC(O)CC2)c1	Mps1-IN-1	['Mps1-IN-1', '1125593-20-5', '1-(4-(4-(2-(Isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol', '1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]piperidin-4-ol', '1MPS1-IN-1', '3gfw', '1-(4-((4-((2-(isopropylsulfonyl)phenyl)amino)-1H-pyrrolo[2,3-b]pyridin-6-yl)amino)-3-methoxyphenyl)piperidin-4-ol', 'MLS003230944', 'GTPL9271', 'SCHEMBL4051419', 'CHEMBL1235786', 'BDBM36485', 'CHEBI:91379', 'DTXSID60649015', 'AVB59320', 'BCP27688', 'AKOS027422816', 'CS-3776', 'NCGC00387463-01', 'NCGC00387463-04', 'HY-13298', 'MS-29898', 'SMR001913509', 'F85109', 'A925638', 'J-503190', 'Q27087728', '1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol', '1-[3-Methoxy-4-({4-[2-(propane-2-sulfonyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)phenyl]piperidin-4-ol', 's22', 'Mps1-IN-1', 'Mps1-IN-1', '1125593-20-5']	535.225326	2.3000099999999994	positive	mcebio	pluskal_mce_1D1_E22_id
PDMUGYOXRHVNMO-UHFFFAOYSA-N	PDMUGYOXRHVNMO	OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1	OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1	PF-04217903	['PF-04217903', '956905-27-4', '1159490-85-3', 'PF04217903', '2-(4-(1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol', 'PF 04217903', 'PF-4217903', 'CYJ9ATV1IJ', 'Met tyrosine kinase inhibitor PF-04217903', 'CHEMBL2001019', '956905-27-4 (free base)', '2-(4-(1-(Quinolin-6-ylmethyl)-1H-(1,2,3)triazolo(4,5-b)pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol', '2-(4-(1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethan-1-ol', 'PF-04217903 (phenolsulfonate)', '1H-Pyrazole-1-ethanol, 4-(1-(6-quinolinylmethyl)-1H-1,2,3-triazolo(4,5-b)pyrazin-6-yl)', '2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol', '2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL', 'UNII-CYJ9ATV1IJ', '3zxz', 'PDMUGYOXRHVNMO-UHFFFAOYSA-N', '2-[4-[1-(Quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl]ethanol', 'Kinome_3829', 'SCHEMBL93550', 'MLS006010959', 'CHEBI:91425', 'EX-A478', 'DTXSID401026097', 'HMS3244G11', 'HMS3244G12', 'HMS3244H11', 'HMS3295M07', 'HMS3654I19', 'AMY23856', 'BCP01847', 'BDBM50396934', 'MFCD12407410', 'NSC763931', 'NSC800845', 's1094', 'AKOS026750596', 'CCG-264818', 'CS-0147', 'DB12848', 'NSC-763931', 'NSC-800845', 'SB19372', '2-[4-(3-Quinolin-6-ylmethyl-3H-[1,2,3]triazolo[4,5-b]pyrazin-5-yl)-pyrazol-1-yl]-ethanol', 'NCGC00263161-01', 'NCGC00263161-03', 'NCGC00263161-11', 'NCGC00263161-15', '2-(4-(3-(quinolin-6-ylmethyl)-3H-[1,2,3]triazolo[4,5-b]pyrazin-5-yl)-1H-pyrazol-1-yl)ethanol', 'AC-35476', 'AS-16216', 'HY-12017', 'SMR004702763', 'FT-0700423', 'NS00072533', 'SW218126-2', 'A858951', 'J-505841', 'BRD-K73319509-001-01-5', 'PF-04217903,PF-4217903', 'Q27163274', '2-(4-(1-(isoquinolin-7-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol', 'KRW', '2-{4-[1-(6-Quinolinylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-y l]-1H-pyrazol-1-yl}ethanol', 'EC-000.2351', 'PF-04217903', 'PF-04217903', '956905-27-4']	372.144707	0.3820299999999996	both	mcebio	pluskal_mce_1D1_E23_id
UCHDWCPVSPXUMX-TZIWLTJVSA-N	UCHDWCPVSPXUMX	CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	montelukast	['montelukast', '158966-92-8', 'Singulair', 'Brondilat', 'Aerokast', '142522-28-9', 'UNII-MHM278SD3E', 'MHM278SD3E', 'Montelukast (INN)', '(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid', '2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid', 'CHEBI:50730', 'HSDB 7582', 'CHEMBL787', '(R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetic acid', 'Cyclopropaneacetic acid,1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-', 'DTXSID9023334', 'Cyclopropaneacetic acid, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-', 'MONTELUKAST [INN]', 'Montelukast [INN:BAN]', 'cis-Montelukast', 'Brondilat (TN)', '1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid', '2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid', 'Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-', 'MK0476 (free acid)', 'SR-01000763441', 'Montelukastum', '(1-((((1R)-1-(3-((E)-2-(7-chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid', '{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid', 'Montelukast racemate', 'Montelukast- Bio-X', '1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid', 'MONTELUKAST [MI]', '1124196-02-6', 'MONTELUKAST [HSDB]', 'MONTELUKAST [VANDF]', 'SCHEMBL4486', 'SCHEMBL4487', 'MONTELUKAST [WHO-DD]', 'BIDD:GT0394', 'DTXCID403334', 'GTPL3340', 'CHEBI:94710', 'R03DC03', 'UCHDWCPVSPXUMX-TZIWLTJVSA-N', 'HMS2089D07', 'HMS3715N13', 'HMS3886L03', 'BDBM50052024', 'HY-13315A', 'MFCD05662278', 'AKOS025310659', 'CCG-221186', 'DB00471', 'NCGC00188977-01', '{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid', '2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid', 'BM164608', 'BS-49158', 'Cyclopropaneacetic acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, (R-(E))-', 'CS-0002595', 'NS00001064', 'S5783', 'C07482', 'D08229', 'AB01275454-01', 'EN300-1644598', 'EN300-20599903', 'Q417767', 'SR-01000763441-3', 'SR-01000763441-5', 'BRD-K99673372-001-01-9', '(1-((((1R)-1-(3-((E)-2-(7-CHLOROQUINOLIN-2-YL)VINYL)PHENYL)-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPYL)ACETIC ACID', '(R)-2-(1-(((1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetic acid', '(R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)aceticacid', '2-[1-({[(1R)-1-{3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid', '2-[1-({[(1R)-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid', 'cyclopropaneacetic acid, 1-((((1R)-1-(3-((E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-', 'r-(e)-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid', 'Singular', 'ACT04773', '1-[[[(R)-3-[2-(1-Hydroxy-1-methylethyl)phenyl]-1-[3-[2-(7-chloroquinoline-2-yl)ethenyl]phenyl]propyl]thio]methyl]cyclopropane-1-acetic acid', '151767-02-1', 'Montelukast (sodium)', 'MONTELUKAST SODIUM', 'Montair', 'Montelukast sodium salt', 'Montelukast sodium [USAN]', 'MK-476', 'MK-0476', 'MONTELUKAST Na', 'Montelukast (as sodium)', 'Montelukast monosodium salt', 'U1O3J18SFL', 'CHEBI:6993', 'sodium (R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate', 'DTXSID8046450', '151767-02-1 (sodium)', 'NSC-759107', 'Cyclopropaneacetic acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, sodium salt, (R-(E))-', 'DTXCID6026450', 'Kokast', 'MLS001304727', 'sodium (R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetate', 'CAS-151767-02-1', 'Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1)', 'SMR000469188', 'sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate', 'MK 476', 'UNII-U1O3J18SFL', 'MK 0476', 'Kipres', 'Lukasm', 'MFCD00931431', 'Singulair (TN)', 'CPD000469188', 'NCGC00164568-01', 'Montelukast sodium- Bio-X', 'SCHEMBL9414', 'SCHEMBL9415', 'MLS001424198', 'Sodium 1-((((R)-m-((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate', 'CHEMBL1200681', 'MONTELUKAST SODIUM [JAN]', 'Montelukast sodium (JP17/USP)', 'HMS2051F18', 'HMS2235H19', 'HMS3885D11', 'MONTELUKAST SODIUM [VANDF]', 'MONTELUKAST SODIUM [MART.]', 'ACT06295', 'MONTELUKAST SODIUM [USP-RS]', 'MONTELUKAST SODIUM [WHO-DD]', 'Tox21_112197', 'MK0476', 's4211', 'AKOS015833416', 'AKOS032949734', 'Tox21_112197_1', 'AM62787', 'BCP9000959', 'CCG-101049', 'CS-0548', 'KS-1087', 'NC00299', 'NSC 759107', 'MONTELUKAST MONOSODIUM SALT [MI]', 'MONTELUKAST SODIUM [ORANGE BOOK]', 'MONTELUKAST SODIUM [EP MONOGRAPH]', 'NCGC00164568-04', 'BM164606', 'Cyclopropaneacetic acid, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, monosodium salt', 'HY-13315', 'MONTELUKAST SODIUM [USP MONOGRAPH]', 'M2340', 'SW197679-2', '2-[1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetate; sodium', 'D00529', 'EN300-123055', 'EN300-1608156', 'J-008841', 'J-522711', 'L-706631', 'Q27107384', 'Z2568666690', '1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium salt', '1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid sodium salt', '1-[[[(R)-1-[3-[2-(7-Chloro-2-quinolyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-1-cyclopropaneacetic acid sodium salt', 'Cyclopropaneacetic acid,1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,sodium salt', 'sodium {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate', 'Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate', 'SODIUM 1-((((R)-M-((E)-2-(7-CHLORO-2-QUINOLYL)VINYL)-.ALPHA.-(O-(1-HYDROXY-1-METHYLETHYL)PHENETHYL)BENZYL)THIO)METHYL)CYCLOPROPANEACETATE', 'sodium 1-[[[(1R)-1-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetate', 'sodium 2-(1-((((R)-1-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetate', 'sodium 2-[1-({[(1R)-1-{3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate', 'sodium 2-[1-({[(1R)-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate', 'sodium(R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate', 'montelukast', 'Montelukast (sodium)', '151767-02-1']	585.210443	8.246030000000006	both	mcebio	pluskal_mce_1D1_E23_id
GKJCVYLDJWTWQU-CXLRFSCWSA-N	GKJCVYLDJWTWQU	CC(Oc1cc2c(cc1)[nH]nc2C=Cc1cn(CCO)nc1)c1c(Cl)cncc1Cl	C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl	LY2874455	['LY2874455', '1254473-64-7', 'LY-2874455', 'LY 2874455', 'CHEMBL3828009', 'E9M363811V', '(R,E)-2-(4-(2-(5-(1-(3,5-dichloropyridin-4-yl)ethoxy)-1H-indazol-3-yl)vinyl)-1H-pyrazol-1-yl)ethan-1-ol', '1H-Pyrazole-1-ethanol, 4-((1E)-2-(5-((1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy)-1H-indazol-3-yl)ethenyl)-', '(R,E)-2-(4-(2-(5-(1-(3,5-Dichloropyridin-4-yl)-ethoxy)-1H-indazol-3-yl)vinyl)-1H-pyrazol-1-yl)ethanol', '(R,E)-2-(4-(2-(5-(1-(3,5-dichloropyridin-4-yl)ethoxy)-1H-indazol-3-yl)vinyl)-1H-pyrazol-1-yl)ethanol', '2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol', '(R,E)-2-(4-(2-(5-(1-(3,5-dichloropyridin-4-yl)ethoxy)-1H-indazol-3-yl)vinyl)-1H-pyrazol-1-yl)ethanol.', 'UNII-E9M363811V', 'GKJCVYLDJWTWQU-CXLRFSCWSA-N', '1H-Pyrazole-1-ethanol, 4-[(1E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-', 'LY2874455 monohydrate', 'SCHEMBL298445', 'SCHEMBL298446', 'GTPL8104', 'DTXSID20154776', 'BCP04756', 'EX-A1340', 'BDBM50189781', 'NSC771750', 'NSC783670', 's7057', 'AKOS027251051', 'BCP9000878', 'CCG-269169', 'CS-0907', 'DB13022', 'LM 1476', 'NSC-771750', 'NSC-783670', 'AC-33003', 'AS-74798', 'HY-13304', 'BCP0726000015', 'NS00072973', 'C72002', 'LY2874455/LY-2874455', 'J-690104', 'Q27082753', '(R)-(E)-2-(4-(2-(5-(1-(3,5-Dichloropyridin-4-yl)ethoxy)-1H-indazol-3-yl)vinyl)-1H-pyrazol-1-yl)ethanol', '2-{4-[(1E)-2-{5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-1H-indazol-3-yl}ethenyl]-1H-pyrazol-1-yl}ethan-1-ol', 'LY2874455', 'LY2874455', '1254473-64-7']	443.09158	3.708940000000003	both	mcebio	pluskal_mce_1D1_E23_id
QADPYRIHXKWUSV-UHFFFAOYSA-N	QADPYRIHXKWUSV	CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1	CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1	Infigratinib	"['Infigratinib', 'NVP-BGJ398', '872511-34-7', 'BGJ398', 'BGJ-398', 'BGJ 398', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-((4-(4-ethylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)-1-methylurea', 'Infigratinib [INN]', 'Infigratinib free base', 'BGJ398 (NVP-BGJ398)', 'UNII-A4055ME1VK', 'A4055ME1VK', 'Infigratinib [USAN]', 'CHEBI:63451', 'MVP-BGJ398', 'NVP-BGJ398(Infigratinib)', 'DTXSID70236238', '872511-34-7 (free base)', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea', ""Urea, N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(6-((4-(4-ethyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)-N-methyl-"", '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)-phenylamino)pyrimidin-4-yl)-1-methylurea', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea', 'CHEMBL1834657', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-((4-(4-ethylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)-1-methylurea.', '3-(2,6-Dichloro-3,5-dimethoxyphenyl)-1-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1-methylurea', 'infigratinibum', 'Infigratinib (BGJ398)', 'Infigratinib (USAN/INN)', 'Infigratinib [USAN:INN]', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)-1-methylurea', 'MLS006010953', 'INFIGRATINIB [WHO-DD]', 'SCHEMBL374435', 'GTPL7877', 'CHEMBL1852688', 'DTXCID70158729', 'EX-A057', 'QADPYRIHXKWUSV-UHFFFAOYSA-N', 'HMS3295O21', 'AMY10737', 'BCP03602', 'BDBM50355393', 'FD5035', 'MFCD22123241', 'NSC764487', 's2183', 'WHO 10032', 'AKOS025149513', 'AKOS032949944', 'BCP9000399', 'CS-0586', 'DB11886', 'NSC-764487', 'SB16612', 'NCGC00274030-01', 'NCGC00274030-11', 'AC-28417', 'AS-16290', 'HY-13311', 'SMR004702757', 'BCP0726000187', 'FT-0699366', 'NS00072945', 'D11589', 'J-510477', 'BRD-K42728290-001-01-8', 'Q27075200', '07J', '3-(2,6-Dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea', ""N'-(2,6-DICHLORO-3,5-DIMETHOXYPHENYL)-N-(6-((4-(4-ETHYL-1- PIPERAZINYL)PHENYL)AMINO)-4-PYRIMIDINYL)-N-METHYLUREA"", ""N'-(2,6-DICHLORO-3,5-DIMETHOXYPHENYL)-N-(6-((4-(4-ETHYL-1-PIPERAZINYL)PHENYL)AMINO)-4-PYRIMIDINYL)-N-METHYLUREA"", 'Truseltiq', 'NVP-BGJ389', 'BGJ398 - NVP-BGJ398', 'BGJ-398; NVP-BGJ398', 'Infigratinib', 'Infigratinib', '872511-34-7']"	559.186543	2.52653	positive	mcebio	pluskal_mce_1D1_E23_id
FAYAUAZLLLJJGH-UHFFFAOYSA-N	FAYAUAZLLLJJGH	O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2c3sccc3ncn2)s1	O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2c3sccc3ncn2)s1	SNS-314	"['SNS-314', '1057249-41-8', 'SNS 314', 'SNS314', ""N-(3-chlorophenyl)-N'-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-2-thiazolyl]Urea"", 'UNII-802IFJ0Z8X', '802IFJ0Z8X', '1-(3-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea', '1-(3-Chlorophenyl)-3-{5-[2-(Thieno[3,2-D]pyrimidin-4-Ylamino)ethyl]-1,3-Thiazol-2-Yl}urea', '1057249-41-8 (free base)', ""Urea, N-(3-chlorophenyl)-N'-(5-(2-(thieno(3,2-d)pyrimidin-4-ylamino)ethyl)-2-thiazolyl)-"", '1-(3-chlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea', ""N-(3-Chlorophenyl)-N'-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-2-thiazolyl]urea."", 'Kinome_3712', 'SN-314', 'CHEMBL482767', 'GTPL9397', 'SCHEMBL3415843', 'SNS 314 [WHO-DD]', 'BDBM26326', 'CHEBI:94720', 'DTXSID20147269', 'EX-A181', 'HMS3244O17', 'HMS3244O18', 'HMS3244P17', 'AMY24207', 'BCP01773', 'NSC758250', 'NSC800886', 's8699', 'AKOS025404950', 'CCG-269017', 'DB06134', 'DB07361', 'NSC-758250', 'NSC-800886', 'SB16660', 'compound 21 [PMID: 18678489]', 'NCGC00242482-01', 'NCGC00242482-11', 'AK2', 'AS-16236', 'HY-108344', 'CS-0028416', 'FT-0717912', 'NS00072442', 'J-503125', 'BRD-K71512533-001-01-7', 'Q27096584', 'DB-059388', '1146618-41-8', 'SNS-314 Mesylate', 'SNS-314', 'SNS-314', '1146618-41-8']"	430.043729	3.4748400000000013	both	mcebio	pluskal_mce_1D1_E23_id
UVJYAKBJSGRTHA-CUZKYEQNSA-N	UVJYAKBJSGRTHA	C=C1C(=O)OC2C1CCC1(C)OC13CC=C(C)C23	C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]34O[C@@]4(C)CC[C@@H]12	Arglabin	['Arglabin', '84692-91-1', '(+)-arglabin', 'Arglabin=DMA', 'YS8UOP7QZ1', 'UNII-YS8UOP7QZ1', 'CHEBI:73228', '3H-Oxireno(8,8a)azuleno(4,5-b)furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a-dimethyl-7-methylene-', 'ARGLABINE', '(+)-Arglabin(+)-Arglabin', 'SCHEMBL60010', 'CHEMBL2206431', 'BCP09930', 'BDBM50433455', 'AKOS030485961', 'HY-16059', 'MS-23492', 'Q24522351', '1beta,10beta-epoxyguaia-3,11(13)-dien-12,6alpha-olide', '(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.0?,?.0?,??]tetradec-12-en-8-one', '(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one', '(1R,3S,6S,10S,11S)-3,12-Dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one', '(3aR,4aS,6aS,9aS,9bR)-1,4a-dimethyl-7-methylene-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one', '3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5,6,6A,7,9A,9B-HEXAHYDRO-1,4A-DIMETHYL-7-METHYLENE-, (3AR,4AS,6AS,9AS,9BR)-', '3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5,6,6A,7,9A,9B-HEXAHYDRO-1,4A-DIMETHYL-7-METHYLENE-, (4AS-(3AS*,4A.ALPHA.,6A.ALPHA.,9A.BETA.,9B.ALPHA.))-', 'MFCD28716120', 'Arglabin', 'Arglabin', '84692-91-1']	246.125594	2.3719	missing	mcebio	pluskal_mce_1D1_E23_id
XKHXPTSUVPZYDW-UHFFFAOYSA-N	XKHXPTSUVPZYDW	NC1CCC(Nc2ncc(Cl)c(-c3nc(NCc4cc(F)ccc4)ccc3)c2)CC1	NC1CCC(Nc2ncc(Cl)c(-c3nc(NCc4cc(F)ccc4)ccc3)c2)CC1	CDK9-IN-2	"['CDK9-IN-2', '1263369-28-3', 'iCDK9', '4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]pyridin-2-yl]pyridin-2-yl]cyclohexane-1,4-diamine', ""N2'-((1r,4r)-4-aMinocyclohexyl)-5'-chloro-N6-(3-fluorobenzyl)-[2,4'-bipyridine]-2',6-diaMine-rel-"", 'SCHEMBL1191914', 'CHEMBL3653006', 'CHEMBL4525049', 'SCHEMBL12850499', 'DTXSID60678789', 'XKHXPTSUVPZYDW-IYARVYRRSA-N', 'BDBM126329', 'AKOS030526371', 'CS-1252', 'NCGC00378918-01', 'HY-16462', 'MS-27511', 'F84915', 'A906862', 'US8778951, 139', ""N2'-(trans-4-aminocyclohexyl)-5'-chloro-N6-(3-fluorobenzyl)-2,4'-bipyridine-2',6-diamine"", ""N~2'~-(4-Aminocyclohexyl)-5'-chloro-N~6~-[(3-fluorophenyl)methyl][2,4'-bipyridine]-2',6-diamine"", ""N2'-(4-Aminocyclohexyl)-5'-chloro-N6-(3-fluorophenyl)-N6-methyl-[2,4'-bipyridine]-2',6-diamine"", ""N2'-(trans-4-Aminocyclohexyl)-5'-chloro-N6-[(3-fluorophenyl)methyl]-[2,4'-bipyridine]-2',6-diamine"", 'CDK9 inhibitor 2', 'A15039', 'CDK9-IN-2', 'CDK9-IN-2', '1263369-28-3']"	425.178252	4.034050000000002	positive	mcebio	pluskal_mce_1D1_E23_id
OOLLAFOLCSJHRE-ZHAKMVSLSA-N	OOLLAFOLCSJHRE	CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C	Ulipristal acetate	['Ulipristal acetate', '126784-99-4', 'Ella', 'EllaOne', 'CDB-2914', 'CDB 2914', 'Ulipristal acetate [USAN]', 'Ella norpregnadiene', 'UNII-YF7V70N02B', 'VA2914', 'YF7V70N02B', '(8S,11R,13S,14S,17R)-17-acetyl-11-(4-(dimethylamino)phenyl)-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'CHEBI:71025', 'CBD 2914', 'PGL-4001', '17-Acetoxy-11-(4-N,N-dimethylaminophenyl)pregna-4,9-diene-3,20-dione', '(11beta)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione', 'DTXSID30155294', 'Ulipristal acetate(CDB2914)', '(11beta)-17-(Acetyloxy)-11-(4-(dimethylamino)phenyl)-19-norpregna-4,9-diene-3,20-dione', 'Ulipristal (acetate)', 'Esmya', 'ULIPRISTAL ACETATE (MART.)', 'ULIPRISTAL ACETATE [MART.]', '(11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate', '17beta-acetyl-11beta-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17alpha-yl acetate', '(1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', '19-Norpregna-4,9-diene-3,20-dione, 17-(acetyloxy)-11-(4-(dimethylamino)phenyl)-, (11beta)-', 'Hrp-2000', 'Ulipristal acet', 'MFCD00899035', '4oar', '17beta-acetyl-11beta-(4-(dimethylamino)phenyl)-3-oxoestra-4,9-dien-17alpha-yl acetate', '(11beta,17alpha)-17-acetyl-11-(4-(dimethylamino)phenyl)-3-oxoestra-4,9-dien-17-yl acetate', 'LOGILIA', 'Ella (TN)', 'RTI 3021-012', 'SCHEMBL544957', 'CHEMBL260538', 'GTPL7460', 'ULIPRISTAL ACETATE [MI]', 'DTXCID9077785', 'Ulipristal acetate (JAN/USAN)', 'ULIPRISTAL ACETATE [JAN]', 'ta[a]phenanthren-17-yl] acetate', 'OOLLAFOLCSJHRE-ZHAKMVSLSA-N', 'ULIPRISTAL ACETATE [VANDF]', '[(8s,11r,13s,14s,17r)-17-Acetyl-11-[4-(Dimethylamino)phenyl]-13-Methyl-3-Oxo-1,2,6,7,8,11,12,14,15,16-Decahydrocyclopenta[a]phenanthren-17-Yl] Acetate', 'ULIPRISTAL ACETATE [WHO-DD]', 'BDBM50375424', 'Ulipristal acetate, >=98% (HPLC)', 'AKOS026750526', 'CCG-269500', 'CS-1157', '(11b)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione', '17-alpha-acetoxy-11-beta-(4-dimethylaminophenyl)-19-norpregna-4,9-dien-3,20-dione', 'ULIPRISTAL ACETATE [ORANGE BOOK]', 'NCGC00378913-02', '[(8S,11R,13S,14S,17R)-17-acetyl-11-(4-dimethylaminophenyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate', 'AS-73950', 'BU161520', 'HY-16508', 'NS00002655', 'U0102', 'C72119', 'D09687', 'EN300-220766', 'AB01566874_01', 'Q975059', 'J-005436', 'BRD-K64381438-001-03-8', 'Z2185283535', '11-beta-17-(acetyloxy)-11-(4-(dimethylamino)phenyl)-19-norpregna-4,9-diene-3,20-dione', '11beta-(4-(Dimethylamino)phenyl)-3,20-dioxo-19-norpregna-4,9-dien-17-yl acetate', '17alpha-ACETOXY-11beta-(4-DIMETHYLAMINOPHENYL)-19-NORPREGNA-4,9-DIEN-3,20-DIONE', '(11.BETA.)-17-(ACETYLOXY)-11-(4-(DIMETHYLAMINO)PHENYL)-19-NORPREGNA-4,9-DIENE-3,20-DIONE', '(11alpha,13alpha,17beta)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate', '(8S,11R,13S,14S,17R)-17-acetyl-11-(4-(dimethylamino)phenyl)-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylacetate', '[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen', '17.ALPHA.-ACETOXY-11.BETA.-(4-DIMETHYLAMINOPHENYL)-19-NORPREGNA-4,9-DIEN-3,20-DIONE', 'CBD 2914; VA 2914; (11b)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione', 'Ulipristal-Acetate', 'C17 Epi Ulipristal Acetate', '5-(Hydroxymethyl)-alpha,alpha,alpha,alpha-tetramethyl-1,3-benzenediacetonitrile', 'C17 Isomer Ulipristal Acetate; (10S,11S,14S,15S,17R)-14-Acetyl-17-[p-(dimethylamino)phenyl]-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-14-yl acetate', 'Ulipristal acetate', 'Ulipristal acetate', '126784-99-4']	475.272259	5.1076800000000055	positive	mcebio	pluskal_mce_1D1_E23_id
TVKGTSHBQZEFEE-UHFFFAOYSA-N	TVKGTSHBQZEFEE	Oc1cccc(Nc2ncc(F)c(Nc3cc(O)ccc3)n2)c1	Oc1cccc(Nc2ncc(F)c(Nc3cc(O)ccc3)n2)c1	575474-82-7	"['575474-82-7', 'R112', 'R-112', 'R 112 (pharMaceutical)', '(E)-Elafibranor', ""3,3'-((5-Fluoropyrimidine-2,4-diyl)bis(azanediyl))diphenol"", 'Y7W5AL9KHB', 'CHEMBL515271', 'R-921218', ""3,3'-((5-Fluoro-2,4-pyrimidinediyl)diimino)bis(phenol)"", ""Phenol, 3,3'-((5-fluoro-2,4-pyrimidinediyl)diimino)bis-"", '3-((5-Fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl)amino)phenol', '3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenol', '3-({5-fluoro-4-[(3-hydroxyphenyl)amino]pyrimidin-2-yl}amino)phenol', 'TVKGTSHBQZEFEE-UHFFFAOYSA-N', 'UNII-Y7W5AL9KHB', 'SCHEMBL655935', 'EX-A798', 'AYA47482', 'BCP20695', 'BDBM50249090', 's6519', 'AKOS030526851', 'CS-5235', 'CID 9904854', 'AS-57697', 'HY-16420', 'FT-0700334', 'C75692', 'J-690325', ""3,3''-(5-fluoropyrimidine-2,4-diyl)bis(azanediyl)diphenol"", 'N2,N4-bis(3-hydroxyphenyl)-5-fluoro-2,4-primidinediamine', 'N2,N4-bis(3-hydroxyphenyl)-5-fluoro-2,4-pyrimidinediamine', 'A14161', '575474-82-7', 'R112', '575474-82-7']"	312.102254	1.0668399999999998	both	mcebio	pluskal_mce_1D1_E23_id
OWGLFIKZKQOYHZ-UHFFFAOYSA-N	OWGLFIKZKQOYHZ	O=C(c1cc(Br)ccc1)N1CCC(N2CCCC2)CC1	O=C(c1cc(Br)ccc1)N1CCC(N2CCCC2)CC1	1184136-10-4	['1184136-10-4', 'UNC-926', 'UNC926', 'UNC 926 hydrochloride', 'UNC-926 free base', 'UNC 926', '(3-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone', 'CHEMBL2426369', '(3-Bromophenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone', '(3-Bromophenyl)[4-(1-prrolidinyl)-1-piperidinyl]methanone hydrochloride', 'SCHEMBL19730382', 'UNC926; UNC 926', 'BCP20647', 'EX-A4232', 'BDBM50440618', 's5262', 'AKOS010271344', 'CCG-267876', 'CS-6947', 'BS-14519', 'HY-16510', 'UNC926, >=98% (HPLC)', 'C71583', 'A927064', 'UNC926,1184136-10-4, UNC926,UNC-926,UNC 926', '1184136-10-4', 'UNC926', '1184136-10-4']	336.083725	3.094790000000001	positive	mcebio	pluskal_mce_1D1_E23_id
QINPEPAQOBZPOF-UHFFFAOYSA-N	QINPEPAQOBZPOF	COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1	COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1	Pilaralisib	['Pilaralisib', '934526-89-3', 'XL-147', 'SAR245408', 'SAR-245408', '2-Amino-n-(3-(N-(3-((2-chloro-5-methoxyphenyl)amino)quinoxalin-2-yl)sulfamoyl)phenyl)-2-methylpropanamide', '60ES45KTMK', '2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide', '2-amino-N-[3-({3-[(2-chloro-5-methoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-2-methylpropanamide', 'UNII-60ES45KTMK', '2-amino-N-(3-(N-(3-((2-chloro-5-methoxyphenyl)amino)quinoxalin-2-yl)sulfamoyl)phenyl)-2-methylpropanamide.', 'SAR 245408', 'Pilaralisib (XL147)', 'Pilaralisib [USAN:INN]', 'Pilaralisib [INN]', 'PILARALISIB [USAN]', 'C25H25ClN6O4S', 'PILARALISIB [WHO-DD]', 'SCHEMBL189422', 'CHEMBL3360203', 'SCHEMBL14921345', 'SCHEMBL16154579', 'EX-A196', 'DTXSID701025731', 'AMY10846', 'BCP15312', 'BDBM50197062', 'MFCD26142605', 'NSC791227', 'NSC800853', 's7645', 'AKOS026750450', 'CCG-264704', 'CS-1546', 'DB11772', 'NSC-791227', 'NSC-800853', 'SB16574', 'Pilaralisib(XL-147; SAR245408)', 'NCGC00378973-02', 'AC-33122', 'AS-56300', 'HY-16526', 'FT-0744481', 'NS00073304', 'A859771', '2-AMINO-N-(3-((3-(2-CHLORO-5-METHOXYANILINO)QUINOXALIN-2-YL)SULFAMOYL(PHENYL)-2-METHYLPROPANAMIDE', '2-Amino-N-(3-(N-(3-(2-chloro-5-methoxyphenylamino)quinoxalin-2-yl)sulfamoyl)phenyl)-2-methylpropanamide', 'DA-40388', 'XL-147; SAR245408', 'Pilaralisib', 'Pilaralisib', '934526-89-3']	540.134652	1.9907200000000005	both	mcebio	pluskal_mce_1D1_E24_id
JMPFSEBWVLAJKM-UHFFFAOYSA-N	JMPFSEBWVLAJKM	Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1c(O)c(I)cc(I)c1	Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1c(O)c(I)cc(I)c1	Closantel	"['Closantel', '57808-65-8', 'N-(5-chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide', 'R-31520', 'NSC-335306', 'R 31,520', 'CHEMBL12131', 'Benzamide, N-(5-chloro-4-((4-chlorophenyl)cyanomethyl)-2-methylphenyl)-2-hydroxy-3,5-diiodo-', 'MLS001332593', 'EUL532EI54', 'DTXSID6040662', 'CHEBI:77054', '57808-65-8 (free acid)', 'N-(5-Chloro-4-((4-chlorophenyl)cyanomethyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide', 'N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide', 'N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide', 'NCGC00166312-01', 'Closantel 100 microg/mL in Acetonitrile', 'SMR000857079', 'C22H14Cl2I2N2O2', 'Benzamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodo-', 'DTXCID4020662', 'Closantelum', 'Closantelum [INN-Latin]', 'CAS-57808-65-8', 'SR-05000001507', 'EINECS 260-967-1', 'NSC 335306', 'UNII-EUL532EI54', 'Closantel [USAN:INN:BAN]', 'CCRIS 9345', 'N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide; Closantel; Clozantin; NSC 335306; Seponver; Zycloz', 'R 31520', 'CLOSANTEL [INN]', 'CLOSANTEL [MI]', 'Closantel (USAN/INN)', 'CLOSANTEL [USAN]', 'CLOSANTEL [MART.]', ""5'-Chloro-alpha(sup 4)-(p-chlorophenyl)-alpha(sup 4)-cyano-3,5-diiodo-2',4'-salicyloxylidide"", 'cid_42574', 'MLS001332594', 'SCHEMBL116617', 'GLXC-26298', 'HMS2090A06', 'HMS2230O20', 'HMS3652O14', 'HMS3713O22', 'KUC107298N', 'Pharmakon1600-01504835', 'Tox21_112408', 'AC-277', 'BDBM50063753', 'MFCD00661151', 'NSC335306', 'NSC759819', 's4106', 'AKOS005448897', 'Tox21_112408_1', 'CCG-213322', 'CS-3975', 'KS-1255', 'NSC-759819', 'NCGC00166312-02', 'HY-17596', 'KSC-18-157-1', 'Closantel 1000 microg/mL in Acetonitrile', 'AM20060678', 'FT-0603196', 'NS00014203', 'SW198946-2', 'Closantel, PESTANAL(R), analytical standard', 'D03567', 'AB00918405_05', 'AB00918405_06', 'A831617', 'A928072', 'Q2560163', 'SR-05000001507-1', 'SR-05000001507-3', 'SR-05000001507-4', ""5'-Chloro-.alpha.4-(p-chlorophenyl)-.alpha.4-cyano-3,4'-salicyloxylidide"", ""(RS)-5'-CHLORO-4'-(4-CHLORO-.ALPHA.-CYANOBENZYL)-3,5-DIIODOSALICYL-O-TOLUIDIDE"", 'N-[5-Chloro-4-[(chlorophenyl)cyannomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide', 'N-(5-chloro-4-((2-chlorophenyl)(cyano)methyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide', 'N-(5-Chloro-4-[(R,S)-(4-chlorophenyl)cyanomethyl]-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide', 'N-[5-chloranyl-4-[(4-chlorophenyl)-cyano-methyl]-2-methyl-phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide', 'N-{5-Chloro-4-[(4-chloro-phenyl)-cyano-methyl]-2-methyl-phenyl}-2-hydroxy-3,5-diiodo-benzamide', 'Closantel base', 'STK378904', '61438-64-0', 'Closantel (sodium)', 'Closantel sodium', '0ZBS9YC04P', '61438-64-0 (sodium)', 'sodium 2-((5-chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)carbamoyl)-4,6-diiodophenolate', 'UNII-0ZBS9YC04P', 'EINECS 262-794-7', 'HMS3652M14', 'HY-17596A', 'AKOS015894903', 'CCG-270373', 'CS-3976', 'KS-1256', 'Sodium N-(5-chloro-4-((4-chlorophenyl)cyanomethyl)-o-tolyl)-2-hydroxy-3,5-diiodobenzamidate', 'SW219512-1', 'C75881', 'R-34828', 'Q27251068', ""5'-CHLORO-4'-(4-CHLORO-.ALPHA.-CYANOBENZYL)-3,5-DI-IODOSALICYL-O-TOLUIDIDE"", 'BENZAMIDE, N-(5-CHLORO-4-((4-CHLOROPHENYL)CYANOMETHYL)-2-METHYLPHENYL)-2-HYDROXY-3,5-DIIODO-, MONOSODIUM SALT', 'N-[5-Chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-3,5-diiodo-2-(sodiooxy)benzamide', 'sodium 2-(5-chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenylcarbamoyl)-4,6-diiodophenolate', 'sodium;2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate', 'Closantel', 'Closantel (sodium)', '61438-64-0']"	661.852179	6.062540000000003	negative	mcebio	pluskal_mce_1D1_E24_id
NKQHBJNRBKHUQR-UHFFFAOYSA-N	NKQHBJNRBKHUQR	Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1	Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1	1307245-86-8	"['1307245-86-8', 'LY-2940094', 'LY2940094', 'BTRX-246040', ""(2-(4-((2'-chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl)methyl)-3-methyl-1H-pyrazol-1-yl)pyridin-3-yl)methanol"", 'LY 2940094 - Bio-X', ""(2-(4-((2-Chloro-4,4-difluoro-spiro(5H-thieno(2,3-C)pyran-7,4'-piperidine)-1'-yl)methyl)-3-methyl-pyrazol-1-yl)-3-pyridyl)methanol"", '4I67US2V8Q', 'J3.309.394B', '1307245-86-8 (free base)', ""[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]methanol"", ""2-(3-Methyl-4-((2-chloro-4,4-difluorospiro(5H-thieno(2,3-C)pyran-7,4'-piperidine)-1'-yl)methyl)-1H-pyrazole-1-yl)pyridine-3-methanol"", ""[2-[4-[(2-chloro-4,4-difluoro-spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methyl-pyrazol-1-yl]-3-pyridyl]methanol"", 'UNII-4I67US2V8Q', 'GTPL9462', 'SCHEMBL1807310', 'SCHEMBL1809717', 'CHEMBL3304244', 'DTXSID201336137', 'BCP30786', 'EX-A3004', 'AKOS040741981', 'SB19609', 'compound 36 [PMID: 24678969]', 'AC-36290', 'MS-28944', 'HY-114452', 'CS-0085528', 'E74551', 'LY 2940094; LY2940094', ""[2-[4-[(2-chloro-4,4-difluoro-spiro[5hthieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methyl-pyrazol-1-yl]-3-pyridyl]methanol"", ""2-[3-Methyl-4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1H-pyrazole-1-yl]pyridine-3-methanol"", '1307245-86-8', 'LY-2940094', '1307245-86-8']"	480.119831	3.932660000000003	positive	mcebio	pluskal_mce_1D1_E24_id
PZFAZQUREQIODZ-LJQANCHMSA-N	PZFAZQUREQIODZ	O=c1ccc2c3n1CC(CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2	O=c1ccc2c3n1C[C@@H](CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2	Gepotidacin	['Gepotidacin', '1075236-89-3', 'GSK2140944', 'GSK-2140944', 'GSK 2140944', 'DVF0PR037D', '3H,8H-2a,5,8a-Triazaacenaphthylene-3,8-dione, 2-((4-(((3,4-dihydro-2H-pyrano(2,3-C)pyridin-6-yl)methyl)amino)-1-piperidinyl)methyl)-1,2-dihydro-, (2R)-', '(2R)-2-[(4-{[(3,4-dihydro-2H-pyrano[2,3-c]pyridin- 6-yl)methyl]amino}piperidin-1-yl)methyl]-1,2-dihydro- 3H,8H-2a,5,8a-triazaacenaphthylene-3,8-dione', '(3R)-3-[[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione', '(3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione', '3H,8H-2a,5,8a-Triazaacenaphthylene-3,8-dione, 2-[[4-[[(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)methyl]amino]-1-piperidinyl]methyl]-1,2-dihydro-, (2R)-', 'Gepotidacin [USAN:INN]', 'UNII-DVF0PR037D', 'JHN', 'Gepotidacin [INN]', 'Gepotidacin (USAN/INN)', 'GEPOTIDACIN [USAN]', 'GEPOTIDACIN [WHO-DD]', 'SCHEMBL3332319', 'CHEMBL3317856', 'GTPL10817', 'DTXSID501028208', 'EX-A7794', 'BDBM50050549', 'GSK 2140944E', 'AKOS032946511', 'CS-6531', 'DB12134', 'HY-16742', 'MS-28128', 'NS00073409', 'D10878', 'A857306', 'Q19597285', 'Gepotidacin', 'Gepotidacin', '1075236-89-3']	448.222289	1.88663	positive	mcebio	pluskal_mce_1D1_E24_id
YPXRCUVTZDXVHY-HXUWFJFHSA-N	YPXRCUVTZDXVHY	CC1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1	C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1	HDACs/mTOR Inhibitor 1	['HDACs/mTOR Inhibitor 1', '2271413-06-8', 'CHEMBL4532398', '(2R)-N-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-methylmorpholine-4-carboxamide', 'BDBM50530002', 'AKOS040733361', 'MS-30259', 'HY-114414', 'CS-0084988', 'HDACs/mTOR Inhibitor 1', 'HDACs/mTOR Inhibitor 1', '2271413-06-8']	566.296516	1.468740000000002	both	mcebio	pluskal_mce_1D1_E24_id
AHFFWTMLFDZSOF-QMMMGPOBSA-N	AHFFWTMLFDZSOF	NC(CCC(=O)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1)C(=O)O	N[C@@H](CCC(=O)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1)C(=O)O	53602-84-9	['53602-84-9', '(S)-5-[(4-AMINO-4-CARBOXY-1-OXOBUTYL)AMINO]-2-NITROBENZOIC ACID', '5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-nitrobenzoic acid', '(S)-5-((4-Amino-4-carboxy-1-oxobutyl)amino)-2-nitrobenzoic acid', 'EINECS 258-657-6', 'gamma-Glutamyl-3-carboxy-4-nitroanilide', 'SCHEMBL1870730', 'DTXSID20968375', 'AKOS030213059', 'AS-71481', 'l-gamma-glutamyl-3-carboxy-4-nitroaniline', 'NS00088817', '5-[(4S)-4-AMINO-4-CARBOXYBUTANAMIDO]-2-NITROBENZOIC ACID', '5-[(4-Amino-4-carboxy-1-hydroxybutylidene)amino]-2-nitrobenzoic acid', 'Benzoic acid, 5-((4-amino-4-carboxy-1-oxobutyl)amino)-2-nitro-, (S)-', 'Glucana', '63699-78-5', 'γ-GT', '53602-84-9', 'γ-GT', '63699-78-5']	311.07535	-0.3923300000000001	both	mcebio	pluskal_mce_1D1_E24_id
QMGUOJYZJKLOLH-UHFFFAOYSA-N	QMGUOJYZJKLOLH	CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21	CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21	bisindolylmaleimide i	['bisindolylmaleimide i', '133052-90-1', 'GF109203X', 'GF 109203X', 'GF-109203X', 'Go 6850', 'Go-6850', '3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'Bisindolylmaleimide I (GF 109203X)', '3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione', '2-[1-(3-dimethylaminopropyl)indol-3-yl]-3-(indol-3-yl)maleimide', 'CHEMBL7463', '3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE', 'L79H6N0V6C', '2-(1-(3-Dimethylaminopropyl)indol-3-yl)-3-(indol-3-yl)maleimide', '1H-Pyrrole-2,5-dione, 3-(1-(3-(dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-', 'Bisindolylmaleimide I (GF109203X)', '3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione', '1H-Pyrrole-2,5-dione, 3-[1-[3-(dimethylamino)propyl]-1H-indol-3-yl]-4-(1H-indol-3-yl)-', '3-[1-[3-(dimethylamino)propyl]-1h-indol-3-yl]-4-(1h-indol-3-yl)-1h-pyrrole-2,5-dione', 'BI1', 'UNII-L79H6N0V6C', '1zrz', 'bisin-dolylmaleimide', 'Bisindolylmaleimide 1', 'Gouml6850', 'Tocris-0741', '1uu8', 'BIM I', 'GF-109203', 'BiomolKI_000031', 'BiomolKI2_000039', 'BIM-1', 'SCHEMBL78990', 'BMK1-D7', 'BSPBio_001160', 'KBioGR_000500', 'KBioSS_000500', 'JMC526193 Compound 2', 'SCHEMBL338086', 'BDBM2683', 'GTPL5193', 'KBio2_000500', 'KBio2_003068', 'KBio2_005636', 'KBio3_000919', 'KBio3_000920', 'DTXSID50157932', 'Bio2_000420', 'Bio2_000900', 'HMS1362J21', 'HMS1792J21', 'HMS1990J21', 'HMS3229A21', 'HMS3266P07', 'HMS3403J21', 'HMS3411F13', 'HMS3653O17', 'HMS3675F13', 'BCP08311', 'EX-A1223', 'EI-246', 'HSCI1_000290', 'MFCD00236428', 's7208', 'AKOS024458625', 'CCG-100635', 'CS-6154', 'DB03777', 'SB19439', 'IDI1_002175', 'NCGC00024760-01', 'NCGC00024760-02', 'NCGC00024760-03', 'NCGC00024760-04', 'NCGC00024760-07', 'AC-32872', 'AS-74139', 'HY-13867', 'B5781', 'FT-0623120', 'NS00068321', 'SW219715-1', 'C72321', 'GF 109203X, synthetic, >=90% (HPLC)', 'A888223', 'Q866357', 'SR-01000597689', 'J-006293', 'SR-01000597689-1', 'BRD-K31342827-001-05-4', '2-[1-(3-dimethylaminopropyl)-indol-3-yl]-3-(indol-3-yl)maleimide', '2-[1-(3-Dimethylaminopropyl)indol-3-yl]-3-(indol-3-yl) maleimide', '2-(1H-Indol-3-yl)-3-[1-(3-dimethylaminopropyl)-1H-indol-3-yl]-maleinimide', 'BisindolylmaleimideI', 'EC-000.2373', 'A13197', 'GF109203X; Go 6850', 'bisindolylmaleimide i', 'Bisindolylmaleimide I', '133052-90-1']	412.189926	2.6752400000000005	both	mcebio	pluskal_mce_1D1_E24_id
QXWKHSSBFQDQPR-UHFFFAOYSA-N	QXWKHSSBFQDQPR	CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1	CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1	Cetaben	['Cetaben', '55986-43-1', '4-(Hexadecylamino)benzoic acid', 'Cetaben [INN]', '4-(n-Hexadecylamino)benzoic acid', 'Benzoic acid, 4-(hexadecylamino)-', '4-(hexadecylamino)-benzoic acid', 'P-(hexadecylamino)benzoate', 'DTL5W0113X', 'Cetabeno', 'Cetabenum', 'Cetabenum [INN-Latin]', 'Cetabeno [INN-Spanish]', 'SR-01000944982', 'BRN 2748166', 'UNII-DTL5W0113X', 'Hexadecylamino-p-amino Benzoic Acid', 'p-hexadecylaminobenzoic acid', '4(hexadecylamino)benzoic acid', 'CHEMBL31907', '4-n-hexadecylaminobenzoic acid', 'SCHEMBL2112078', 'DTXSID70204558', 'QXWKHSSBFQDQPR-UHFFFAOYSA-N', '4-(n-hexadecylamino)-benzoic acid', 'HMS3650E11', 'AKOS032947282', 'NCGC00261985-01', 'MS-25733', 'HY-119964', 'CS-0078843', 'FT-0603002', 'NS00096490', 'J-520012', 'SR-01000944982-1', 'SR-01000944982-2', 'Q27276596', 'DB-052834', 'Cetaben', 'Cetaben', '55986-43-1']	361.298079	6.842680000000007	missing	mcebio	pluskal_mce_1D1_E24_id
IJIHYLHFNAWUGR-UHFFFAOYSA-N	IJIHYLHFNAWUGR	CC(CNC(=S)S)NC(=S)S	CC(CNC(=S)S)NC(=S)S	Propineb	"['Propineb', '35449-52-6', 'Propylenebis(dithiocarbamic) acid', 'Propineb(Technical)', '1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid', 'EINECS 252-573-3', '9016-72-2', 'propylene 1,2-bis(dithiocarbamic acid)', 'Zinc propylenebis(dithiocarbamate)', '12071-83-9', '2-[bis(sulfanyl)methylideneamino]propyliminomethanedithiol', 'SCHEMBL83103', 'CHEBI:84294', 'DTXSID60956852', 'propane-1,2-diyldicarbamodithioic acid', 'Propane-1,2-diyldicarbonimidodithioic acid', 'NS00089205', 'Q27157660', ""N,N'-Propylenebis(dithiocarbamic acid)"", 'Propineb', 'Propineb', '12071-83-9']"	225.972682	0.9834999999999998	missing	mcebio	pluskal_mce_1D1_E24_id
FYXRSVDHGLUMHB-UHFFFAOYSA-N	FYXRSVDHGLUMHB	Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1	Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1	1082949-67-4	['1082949-67-4', 'LY2584702', 'LY-2584702', 'LY-2584702 free base', 'LY 2584702', '4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine', 'LY-2584702 (free base)', 'UNII-I4965C6W4O', 'I4965C6W4O', '1H-Pyrazolo(3,4-d)pyrimidine, 4-(4-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazol-2-yl)-1-piperidinyl)-', '4-(4-(4-(4-Fluoro-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazol-2-yl)piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine', 'SCHEMBL311369', 'GTPL8248', 'CHEMBL3545076', 'HMS3673E19', 'HMS3743I21', 'BCP14038', 'EX-A2213', 'BDBM50271976', 'NSC800787', 's7698', 'AKOS025404702', 'CCG-269181', 'CS-3596', 'DB12690', 'NSC-800787', 'NCGC00386428-01', 'NCGC00386428-05', 'NCGC00386428-06', 'AC-35412', 'HY-12493', 'NS00072565', 'Q27082714', '4-{-4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-1H-pyrazolo[3,4-d]pyrimidine', '4-{4-[4-(4-fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-1H-pyrazolo[3,4-d]pyrimidine', 'LYS6K2', 'J3.507.848G', 'A14202', '1082949-68-5', 'LY-2584702 (tosylate salt)', 'LY2584702 tosylate', 'LY-2584702 tosylate salt', '4-{4-[4-(4-fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-1H-pyrazolo[3,4-d]pyrimidine p-toluenesulfonate', 'LYS6K2(LY2584702) tosylate salt', '4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-methylbenzenesulfonic acid', '1H-Pyrazolo[3,4-d]pyrimidine, 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl]-1-piperidinyl]-, 4-methylbenzenesulfonate (1:1);LY2584702', 'LY2584702.TsOH', 'LY 2584702 tosylate', '4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine 4-methylbenzene-1-sulfonate', 'LY-2584702 Tosylate', 'LY2584702 tosylate salt', 'SCHEMBL311653', 'CHEMBL3911801', 'EX-A534', 'BCP15576', 'HY-12493A', 'MFCD29054739', 's7704', 'AKOS026750193', 'CCG-270249', 'CS-3597', 'AC-32958', 'BS-14288', 'DA-47982', 'FT-0732631', 'A857046', 'A920907', 'J-690023', '4-(4-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazol-2-yl)piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine 4-methylbenzenesulfonate', '4-(4-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazol-2-yl)piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine tosylate', '4-[4-[4-[4-Fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl]-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine', '6-Amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl}-1,3-thiazol-2-yl)ethyl]-4-pyrimidinecarboxamide', '1082949-67-4', 'LY-2584702 (tosylate salt)', '1082949-68-5']	445.163806	2.99683	positive	mcebio	pluskal_mce_1D1_E24_id
FIMYFEGKMOCQKT-UHFFFAOYSA-N	FIMYFEGKMOCQKT	O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1	O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1	RO4987655	['RO4987655', '874101-00-5', 'RO-4987655', 'CH4987655', 'CH-4987655', '3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide', '3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-hydroxyethoxy)-5-((3-oxomorpholino)methyl)benzamide', 'CHEMBL1614766', 'I3733P75ML', '3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)-N-(2-hydroxyethoxy)-5-((3-oxo-1,2-oxazinan-2-yl)methyl)benzamide', 'RO 4987655', '3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide', 'UNII-I3733P75ML', '3orn', 'FIMYFEGKMOCQKT-UHFFFAOYSA-N', 'GTPL9910', 'SCHEMBL1562083', 'DTXSID801026099', 'BCP12182', 'EX-A2312', 'BDBM50338038', 'NSC762521', 'NSC800870', 'RG7167', 'AKOS005266648', 'DB12933', 'NSC-762521', 'NSC-800870', 'SB16732', 'r-7167', 'RO 4987655 [WHO-DD]', 'compound 24 [PMID: 21316218]', 'NCGC00378595-03', 'AC-36025', 'AS-16322', 'HY-14719', 'NS00072498', 'F85013', 'US8575391, 334', 'RO4987655; CH-4987655', 'Q27280303', '3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-N-(2-hydroxy-ethoxy)-5-(3-oxo-[1,2]oxazinan-2-ylmethyl)-benzamide', '3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-oxo-2-oxazinanyl)methyl]benzamide', '3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide', '3OR', 'Benzamide, 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(tetrahydro-3-oxo-2H-1,2-oxazin-2-yl)methyl]-', '3,4-Difluoro-2-(2-fluoro-4-iodo-anilino)-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide', 'DS-016573', 'RO4987655', 'RO4987655', '874101-00-5']	565.032153	2.2891600000000007	both	mcebio	pluskal_mce_1D1_F1_id
GFICWFZTBXUVIG-SCSAIBSYSA-N	GFICWFZTBXUVIG	CC1N=C(N)NC(N(C)C)=N1	C[C@@H]1N=C(N)NC(N(C)C)=N1	Imeglimin	['Imeglimin', '775351-65-0', 'Imeglimin [INN]', 'UNII-UU226QGU97', 'UU226QGU97', 'Emd 387008 hcl', 'EMD-387008', '(4R)-6-N,6-N,4-trimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine', 'Emd 387008 (R-imeglimin) HCl', '(4R)-6-(Dimethylamino)-4-methyl-4,5-dihydro-1,3,5-triazin-2-amine', 'Emd 387008', '(R)-N2,N2,6-Trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine', 'IMEGLIMIN [WHO-DD]', 'SCHEMBL2158106', 'CHEMBL4297514', 'SCHEMBL14868241', 'SCHEMBL22029979', 'DTXSID50228237', 'BCP11085', 'EMD387008', '1,3,5-Triazine-2,4-diamine,1,6-dihydro-N,N,6-trimethyl-,(+)-(9CI)', 'AKOS040745212', 'CS-1751', 'DB12509', 'NCGC00378621-02', 'HY-14771', 'NS00072078', 'A914497', 'Q6003719', '(S)-N2,N2,6-Trimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine', '775351-61-6', 'Imeglimin (hydrochloride)', 'Imeglimin hydrochloride', 'Imeglimin HCl', 'Imeglimin monohydrochloride', 'MN7P3P5BYB', 'Imeglimin hydrochloride [JAN]', 'Imeglimin hydrochloride [WHO-DD]', 'UNII-MN7P3P5BYB', 'EMD 387008 hydrochloride', '1,3,5-Triazine-2,4-diamine, 3,6-dihydro-N2,N2,6-trimethyl-, hydrochloride (1:1), (6R)-', '2650481-44-8', 'Imeglimin hydrochloride (JAN)', '(4R)-6-N,6-N,4-trimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride', 'R-Imeglimin hydrochloride', 'SCHEMBL2157885', '(R)-N2,N2,6-trimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride', 'BCP11078', 'HY-14771A', 'MFCD28167741', 'AKOS037643759', 'AS-35168', 'D11807', 'A914496', '(6R)-N2,N2,6-trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride', 'EMD 387008 hydrochloride;EMD387008 hydrochloride;EMD-387008 hydrochloride', 'Imeglimin', 'Imeglimin (hydrochloride)', '775351-61-6']	155.117095	-0.8320999999999992	positive	mcebio	pluskal_mce_1D1_F1_id
UCAHJECAHMOSHI-UHFFFAOYSA-N	UCAHJECAHMOSHI	COc1c(CNC23CC4CC(CC(C4)C2)C3)cc(Br)cc1	COc1c(CNC23CC4CC(CC(C4)C2)C3)cc(Br)cc1	ABMA	['ABMA', 'Adamantan-1-yl-(5-bromo-2-methoxy-benzyl)-amine', '332108-65-3', 'adamantanyl[(5-bromo-2-methoxyphenyl)methyl]amine', 'Oprea1_186513', 'Oprea1_339805', 'N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine', 'SCHEMBL3359762', 'CHEMBL4440818', 'SCHEMBL20959894', 'AKOS000549829', 'AT16631', 'NCGC00322610-01', 'MS-25409', 'HY-124801', 'CS-0087749', 'N-(5-Bromo-2-methoxybenzyl)adamantan-1-amine', 'AB01317399-02', 'BRD-K90108913-001-01-1', 'N-(1-ADAMANTYL)-N-(5-BROMO-2-METHOXYBENZYL)AMINE', 'STK145935', 'N-(5-bromo-2-methoxybenzyl)tricyclo[3.3.1.1~3,7~]decan-1-amine', 'ABMA', 'ABMA', '332108-65-3']	349.104126	3.998980000000003	positive	mcebio	pluskal_mce_1D1_F1_id
LEICNUMXFWNCSJ-UHFFFAOYSA-N	LEICNUMXFWNCSJ	COc1cccc(NCC(O)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1	COc1cccc(NCC(O)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1	P7C3-OMe	['P7C3-OMe', '313268-18-7', '1-(3,6-dibromo-9H-carbazol-9-yl)-3-[(3-methoxyphenyl)amino]propan-2-ol', '1235481-43-2', '1-(3,6-Dibromo-9H-carbazol-9-yl)-3-((3-methoxyphenyl)amino)propan-2-ol', 'Oprea1_496147', 'Oprea1_704780', 'SCHEMBL406252', 'CHEMBL2442631', '(R)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(3-methoxyphenylamino)propan-2-ol', 'LEICNUMXFWNCSJ-UHFFFAOYSA-N', '1-(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)propan-2-ol', 'AKOS000631292', 'AKOS016332728', 'MS-29358', 'HY-128856', 'CS-0101365', 'E73485', '1-(3,6-dibromo-9H-carbazol-9-yl)-3-(3-methoxyphenylamino)propan-2-ol', 'STK834295', '1-(3-Methoxyanilino)-3-(3,6-dibromo-9H-carbazole-9-yl)-2-propanol', 'P7C3-OMe', 'P7C3-OMe', '313268-18-7']	501.989152	4.101240000000003	positive	mcebio	pluskal_mce_1D1_F1_id
AJFWITSBVLLDCC-UHFFFAOYSA-N	AJFWITSBVLLDCC	CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2	CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2	KL1333	['KL1333', '1800405-30-4', 'KL-1333', '2-isopropyl-3H-naphtho[1,2-d]imidazole-4,5-dione', 'NA2ZOL5UGM', '2-(1-Methylethyl)-3H-naphth(1,2-d)imidazole-4,5-dione', '2-Isopropyl-3H-naphtho(1,2-d)imidazole-4,5-dione', '3H-Naphth(1,2-d)imidazole-4,5-dione, 2-(1-methylethyl)-', 'NQO1 activator 1', 'UNII-NA2ZOL5UGM', 'CHEMBL4594430', 'SCHEMBL16878775', 'BCP31080', 'EX-A3108', 'ZB1590', 'AKOS040742311', 'KL 1333;KL-1333', 'MS-23405', 'HY-128895', 'CS-0102150', '2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione', 'KL1333', 'KL1333', '1800405-30-4']	240.089878	2.03495	both	mcebio	pluskal_mce_1D1_F1_id
CMWTZPSULFXXJA-VIFPVBQESA-N	CMWTZPSULFXXJA	COc1cc2c(cc1)cc(C(C)C(=O)O)cc2	COc1cc2c(cc1)cc([C@H](C)C(=O)O)cc2	NAPROXEN	"['NAPROXEN', '22204-53-1', '(S)-Naproxen', 'Naprosyn', '(+)-Naproxen', 'Naproxene', 'Equiproxen', '(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid', 'Aleve', '(S)-(+)-Naproxen', '(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid', 'd-Naproxen', 'Ec-Naprosyn', 'Laraflex', 'Naprosyne', 'Naproxeno', 'Naproxenum', 'Nycopren', 'Calosen', 'Naixan', 'Reuxen', 'Bonyl', 'Axer', '(+)-(S)-Naproxen', '(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid', 'Novonaprox', 'Acusprain', 'Anexopen', 'Apronax', 'Artagen', 'Arthrisil', 'Artrixen', 'Artroxen', 'Atiflan', 'Bipronyl', 'Clinosyn', 'Danaprox', 'Flexipen', 'Genoxen', 'Lefaine', 'Leniartil', 'Nafasol', 'Nalyxan', 'Napflam', 'Naposin', 'Naprius', 'Veradol', 'Congex', 'Daprox', 'Fuxen', 'Napmel', 'Napren', 'Naxen', 'Naxyn', 'Xenar', 'Dysmenalgit N', 'Apo-Naproxen', 'naproxen(+)', 'Floginax', 'Napratec', 'Naprontag', 'Naxopren', 'Pronaxen', 'Rheumaflex', 'Saritilron', 'Sinartrin', 'Soproxen', 'Anaprox', 'Flexen', 'Headlon', 'Napxen', 'Narocin', 'Noflam', 'Patxen', 'Prafena', 'Priaxen', 'Rahsen', 'Sinton', 'Sutolin', 'Sutony', 'Tohexen', 'Traumox', 'Velsay', 'Vinsen', 'Narma', 'Naxid', 'Roxen', 'Anax', 'Flanax Forte', 'Naprosyn LLE', 'Napren E', 'Proxen LE', 'Naxen F', 'Proxen LLE', 'U-Ritis', 'RS-3540', '(S)-2-(6-Methoxy-2-naphthyl)propionic acid', '(+)-2-(6-Methoxy-2-naphthyl)propionic acid', 'Naprosyn LLE Forte', 'Naproxi 250', 'Naproxi 500', '(+)-2-(Methoxy-2-naphthyl)-propionic acid', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Naxyn 250', 'Naxyn 500', 'Xenar-CR', '(S)-2-(6-Methoxy-2-naphthyl)propanoic acid', 'd-2-(6-Methoxy-2-naphthyl)propionic acid', '(+)-2-(Methoxy-2-naphthyl)-propionsaeure', 'CCRIS 5265', 'CHEBI:7476', 'Diocodal', 'Naprolag', 'Naprosine', 'Naprosy', 'Prexan', 'CG 3117', 'Apo-Napro-NA', '(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'HSDB 3369', 'Naproxene [INN-French]', 'Naproxenum [INN-Latin]', 'Naproxeno [INN-Spanish]', 'EINECS 244-838-7', 'UNII-57Y76R9ATQ', '(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Dysmenalgit', 'NSC-750183', 'NSC-757239', 'Proxen', 'RS 3540', '57Y76R9ATQ', 'DTXSID4040686', 'PN400 COMPONENT NAPROXEN', ""d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure"", 'CHEMBL154', '(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Propionic acid, 2-(6-methoxy-2-naphthyl)-, (+)-', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (+)-', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (S)-', 'Duk', 'VIMOVO COMPONENT NAPROXEN', 'DTXCID2020686', 'Methoxypropiocin', '(2S)-2-(6-methoxy-2-naphthyl)propanoic acid', 'EC 244-838-7', 'NAPROXEN COMPONENT OF VIMOVO', 'Apranax', 'Naprium', 'Naprux', 'MFCD00010500', 'Naproxen [USAN:USP:INN:BAN:JAN]', 'NSC 750183', 'NSC 757239', '(alphas)-6-methoxy-alpha-methyl-2-naphthaleneacetic acid', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (S)-', 'Naproxene (INN-French)', 'Naproxenum (INN-Latin)', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (.alpha.S)-', 'CAS-22204-53-1', 'Naproxeno (INN-Spanish)', 'NAPROXEN (MART.)', 'NAPROXEN [MART.]', 'NAPROXEN (USP-RS)', 'NAPROXEN [USP-RS]', '(S)-2-(6-Methoxy-naphthalen-2-yl)-propionic acid', 'NAPROXEN (EP MONOGRAPH)', 'NAPROXEN [EP MONOGRAPH]', '(S)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid', 'NAPROXEN (USP MONOGRAPH)', 'NAPROXEN [USP MONOGRAPH]', 'Equiproxen (Veterinary)', 'Naproxen (USAN:USP:INN:BAN:JAN)', 'S-NAPROXEN', 'Panoxen', 'Proxine', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetate', 'Mnpa', 'Naproxen oral', 'SR-01000075977', 'DL Naproxen', 'Equiproxen Granules', 'Naprosyn (TN)', 'Naproxen,(S)', 'NPS', 'Prestwick_349', '(+)-2-(Methoxy-2-naphthyl)-propionsaeure [German]', ""d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure [German]"", 'Naproxendelayed release', 'EC-NAPROXEN', '6-methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Spectrum_000977', '(R)-6-Methoxy-a-methyl-2-naphthaleneacetic acid', '4or0', '4po0', 'NAPROXEN [HSDB]', 'NAPROXEN [INCI]', 'NAPROXEN [USAN]', '(S)-(+)-Naproxene', 'NAPROXEN [INN]', 'NAPROXEN [JAN]', 'Naproxen Delayed Release', 'Naproxen Oral Suspension', 'NAPROXEN [MI]', 'NAPROXEN [VANDF]', 'Prestwick0_000791', 'Prestwick1_000791', 'Prestwick2_000791', 'Spectrum2_001043', 'Spectrum3_000514', 'Spectrum4_000069', 'Spectrum5_001327', '(+)NAPROXEN', 'Equiproxen 10% Solution', 'Naproxen2-(6-Methoxy-naphthalen-2-yl)-propionic acid', 'Epitope ID:139974', 'NAPROXEN [WHO-DD]', 'UPCMLD-DP001', '2-(6-Methoxy-naphthalen-2-yl)-propionic acid(Naproxen)', 'SCHEMBL3046', 'Lopac0_000792', 'BSPBio_002067', 'KBioGR_000597', 'KBioSS_001457', 'BIDD:GT0062', 'DivK1c_000242', 'NAPROXEN [GREEN BOOK]', 'SPECTRUM1500425', 'Naproxen (JP17/USP/INN)', 'Naproxen, 1mg/ml in Methanol', 'SPBio_000966', 'SPBio_002861', 'NAPROXEN [ORANGE BOOK]', 'GTPL5230', 'UPCMLD-DP001:001', 'CMWTZPSULFXXJA-VIFPVBQESA-', 'HMS500M04', 'KBio1_000242', 'KBio2_001457', 'KBio2_004025', 'KBio2_006593', 'KBio3_001567', 'G02CC02', 'M01AE02', 'M02AA12', 'Naproxen 1.0 mg/ml in Methanol', 'NINDS_000242', 'HMS1920P13', 'HMS2089N21', 'HMS2091H12', 'HMS3649M13', 'HMS3886C15', 'Pharmakon1600-01500425', 'Tox21_301953', 'BDBM50339185', 'CCG-40130', 'NSC750183', 'NSC757239', 'AKOS005267223', 'AC-1363', 'DB00788', 'ME-0100', 'SDCCGSBI-0050769.P005', 'IDI1_000242', 'Naproxen 100 microg/mL in Acetonitrile', 'NCGC00016759-01', 'NCGC00016759-02', 'NCGC00016759-03', 'NCGC00016759-38', 'NCGC00021127-01', 'NCGC00161591-01', 'NCGC00255562-01', 'HY-15030', '(+)-2-(Methoxy-2-naphthyl)-propionsaure', 'Naproxen, meets USP testing specifications', 'SBI-0050769.P004', 'Sallus Pain Relief Collection With Naproxen', 'AM20060551', 'M1021', 'NS00098611', 'S5177', 'Naproxen, VETRANAL(TM), analytical standard', '(2S)-2-(6-Methoxynaphth-2-yl)propanoic acid', '(S)-2-(6-methoxy-2-naphthyl)-propionic acid', '(S)-2-(6-methoxynaphthalen-2-yl)propanoicacid', 'C01517', ""d-2-(6'-methoxy-2'-naphthyl)-propionic acid"", 'D00118', 'EN300-139795', 'O10203', '(2S)-2-(6-methoxy(2-naphthyl))propanoic acid', 'AB00052049-04', 'AB00052049_05', '()-2-(METHOXY-2-NAPHTHYL)-PROPIONIC ACID', '()-2-(METHOXY-2-NAPHTHYL)-PROPIONSAEURE', '(+)(S)2-(6-methoxy-2-naphthyl)-propionic acid', '2-(6-Methoxy-2-naphthyl)propanoic acid , (+)-', 'SR-01000003110', 'Q-201447', 'Q1215575', 'SR-01000003110-5', 'SR-01000075977-3', 'SR-01000075977-4', '(+)-6-Methoxy-.alpha.-methyl-2-napthaleneacetic acid', 'BRD-K59197931-001-02-9', 'BRD-K59197931-001-03-7', 'BRD-K59197931-236-09-6', 'SR-01000075977-10', '(+)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid', '(S)-(+)-2-(6-methoxy-naphthalen-2-yl)-propionic acid', '(S)-6-Methoxy-.alpha.-methyl-2-naphthalene acetic acid', '2-naphthaleneacetic acid, 6-methoxy-alpha-methyl, (S)-', '2-naphthleneacetic acid, 6-methoxy-alpha-methyl-, (+)-', 'Naproxen, British Pharmacopoeia (BP) Reference Standard', 'Naproxen, European Pharmacopoeia (EP) Reference Standard', 'PROPIONIC ACID, 2-(METHOXY-2-NAPHTHYL)-, ()-', 'Z1695772815', '(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid, 98%', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (+)-', 'Naproxen, United States Pharmacopeia (USP) Reference Standard', '(+)-(S)-6-METHOXY-.ALPHA.-METHYL-2-NAPHTHALENEACETIC ACID', 'Naproxen, Pharmaceutical Secondary Standard; Certified Reference Material', '(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic Acid;(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic Acid', '131991-52-1', 'InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1', '(S)-(+)-6-Methoxy-alp.-methyl-2-naphthalene acetic acid', 'ACT02593', 'd-Naproxen; (2S)-2-(6-Methoxynaphthalen-2-yl)propanoic acid; (S)-6-Methoxy-?-methyl-2-naphthaleneacetic Acid; d-2-(6-Methoxy-2-naphthyl)propionic Acid', 'NAPROXEN', 'Naproxen', '22204-53-1']"	230.094294	2.09096	missing	mcebio	pluskal_mce_1D1_F1_id
QLYHOWIZHHZGPV-XUTLUUPISA-N	QLYHOWIZHHZGPV	CCn1c(=Cc2cccc[n+]2CC)sc(=C2Sc3ccccc3N2C)c1=O	CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O	2-[[3-Ethyl-4-oxo-5-[3-methylbenzothiazole-2(3H)-ylidene]thiazolidine]-2-ylidenemethyl]-1-ethylpyridinium	['2-[[3-Ethyl-4-oxo-5-[3-methylbenzothiazole-2(3H)-ylidene]thiazolidine]-2-ylidenemethyl]-1-ethylpyridinium', '147366-41-4', 'MKT-077', '142306-96-5', 'CHEMBL33859', 'Pyridinium,1-ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-', 'FJ 776 (free base)', 'CHEMBL1178510', 'SCHEMBL13135902', 'SCHEMBL17394682', 'BDBM50365735', 'FJ-776', '2-[[3-Ethyl-4-oxo-5-[3-methylbenzothiazole-2(3H)-ylidene]thiazolidine]-2-ylidenemethyl]-1-ethylpyridinium', 'MKT-077', '147366-41-4']	396.119881	4.530040000000004	positive	mcebio	pluskal_mce_1D1_F1_id
VHOGYURTWQBHIL-UHFFFAOYSA-N	VHOGYURTWQBHIL	Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cno1	Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cno1	leflunomide	"['leflunomide', '75706-12-6', 'Arava', 'lefunamide', 'Leflunomida', 'Leflunomidum', 'Repso', 'leflunomide medac', 'HWA 486', 'HWA-486', '5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide', 'Leflunomidum [INN-Latin]', 'SU101', 'SU 101 (pharmaceutical)', 'Leflunomide teva', '5-methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide', 'SU-101', 'Leflunomide winthrop', '5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide', 'Leflunomida [INN-Spanish]', 'SULOL', 'Arava (TN)', 'Leflunomide ratiopharm', '5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide', 'Arabloc', 'alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide', 'HSDB 7289', '4-Isoxazolecarboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]-', 'UNII-G162GK9U4W', 'NSC-677411', 'NSC-759864', 'CHEBI:6402', 'G162GK9U4W', 'HWA486', '5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide', 'DTXSID9023201', 'RS-34821', 'L04AA13', ""N-(4'-Trifluoromethylphenyl)-5-methylisoxazole-4-carboxamide"", 'CHEMBL960', '5-Methylisoxazole-4-(4-trifluoromethylcarboxanilide)', 'MLS000069648', 'DTXCID103201', '4-Isoxazolecarboxamide, 5-methyl-N-(4-(trifluoromethyl)phenyl)-', 'Leflunomide [USAN:USP:INN:BAN]', 'MFCD00867593', 'NSC677411', 'NSC 677411', 'NSC 759864', 'NCGC00015610-02', 'SMR000058209', '5-methyl-N-[4-(trifluoromethyl)phenyl]-4-isoxazolecarboxamide', 'Leflunomide 100 microg/mL in Acetonitrile', 'CAS-75706-12-6', 'Leflunomidum (INN-Latin)', 'Leflunomida (INN-Spanish)', 'LEFLUNOMIDE (MART.)', 'LEFLUNOMIDE [MART.]', 'LEFLUNOMIDE (USP-RS)', 'LEFLUNOMIDE [USP-RS]', 'LEFLUNOMIDE (EP IMPURITY)', 'LEFLUNOMIDE [EP IMPURITY]', 'LEFLUNOMIDE (EP MONOGRAPH)', 'LEFLUNOMIDE [EP MONOGRAPH]', 'N-(4-trifluoromethylphenyl)-5-methylisoxazole-4-carboxamide', 'LEFLUNOMIDE (USP MONOGRAPH)', 'LEFLUNOMIDE [USP MONOGRAPH]', 'Leflunomide (USAN:USP:INN:BAN)', 'N-(4-(TRIFLUOROMETHYL)PHENYL) 5 METHYLISOXAZOLE-4-CARBOXAMIDE', 'Lefunomide [Inn-Spanish]', 'Leflunomide [INN]', 'SR-01000000191', '5-methyl-N-(4-(trifluoromethyl)phenyl)-1,2-oxazole-4-carboxamide', 'N-(4-trifluoromethyphenyl)-5-methylisoxazole-4-carboxamide', 'Prestwick_87', 'SU 101', '5-methyl-N-', 'Spectrum_000322', 'LEFLUNOMIDE [MI]', 'Opera_ID_1709', 'Prestwick0_000772', 'Prestwick1_000772', 'Prestwick2_000772', 'Prestwick3_000772', 'Spectrum5_000850', 'LEFLUNOMIDE [JAN]', 'Lopac-L-5025', 'LEFLUNOMIDE [HSDB]', 'LEFLUNOMIDE [USAN]', 'L 5025', 'LEFLUNOMIDE [VANDF]', 'SCHEMBL5057', 'BIDD:PXR0189', 'Lopac0_000649', 'BSPBio_000844', 'KBioSS_000802', 'LEFLUNOMIDE [WHO-DD]', 'Leflunomide, Immunosuppressant', 'MLS001076267', 'DivK1c_000916', 'Leflunomide (JAN/USP/INN)', 'SPECTRUM1503927', '5-Methylisoxazole-4-(4-trifluoromethyl)carboxanilide', 'SPBio_002783', 'LEFLUNOMIDE [EMA EPAR]', 'BPBio1_000930', 'GTPL6825', 'HMS502N18', 'KBio1_000916', 'KBio2_000802', 'KBio2_003370', 'KBio2_005938', 'LEFLUNOMIDE [ORANGE BOOK]', 'NINDS_000916', '4-Isoxazolecarboxamide, 5-methyl-N-(4-(trifluoromethyl)phenyl', 'HMS1570K06', 'HMS1922M06', 'HMS2090O12', 'HMS2097K06', 'HMS2235C07', 'HMS3262A19', 'HMS3268D12', 'HMS3371F21', 'HMS3414P03', 'HMS3654F07', 'HMS3673M17', 'HMS3678N21', 'HMS3714K06', 'HMS3865I13', 'Leflunomide for peak identification', 'Pharmakon1600-01503927', 'BCP22241', 'HY-B0083', 'Tox21_110182', 'Tox21_301873', 'Tox21_500649', 'BDBM50054601', 'DL-433', 'NSC759864', 's1247', 'AKOS000265193', 'Tox21_110182_1', 'AC-6796', 'BCP9000846', 'CCG-204736', 'CS-1781', 'DB01097', 'KS-1076', 'LP00649', 'SB17287', 'SDCCGSBI-0050629.P003', 'IDI1_000916', 'NCGC00015610-01', 'NCGC00015610-03', 'NCGC00015610-04', 'NCGC00015610-05', 'NCGC00015610-06', 'NCGC00015610-07', 'NCGC00015610-08', 'NCGC00015610-09', 'NCGC00015610-10', 'NCGC00015610-11', 'NCGC00015610-12', 'NCGC00015610-13', 'NCGC00015610-14', 'NCGC00015610-17', 'NCGC00015610-18', 'NCGC00015610-30', 'NCGC00022625-03', 'NCGC00022625-04', 'NCGC00022625-05', 'NCGC00022625-06', 'NCGC00022625-07', 'NCGC00022625-08', 'NCGC00255370-01', 'NCGC00261334-01', 'BM164612', 'A9622', 'AB00052389', 'EU-0100649', 'FT-0621959', 'L0250', 'NS00003822', 'SW196399-3', 'C07905', 'D00749', 'EN300-119495', 'MLS-0003109.0001', 'AB00052389-17', 'AB00052389-18', 'AB00052389_19', 'AB00052389_21', 'Q248550', 'Q-201289', 'SR-01000000191-2', 'SR-01000000191-4', 'SR-01000000191-7', 'BRD-K78692225-001-03-9', 'BRD-K78692225-001-11-2', 'Z228668542', '5-methyl-4-(4-trifluoromethyl-phenyl)aminocarbonylisoxazole', '5-methyl-4-(4-trifluoromethylphenyl)aminocarbonylisoxazole', '5-methylisoxazole-4-carboxylic acid trifluoromethylanilide', 'Leflunomide, European Pharmacopoeia (EP) Reference Standard', '5-Methyl-N-[4-(trifluoromethyl)-phenyl]isoxazole-4-carboxamide', '5-methylisoxazole-4-carboxylic acid (4-trifluoromethyl)-anilide', 'N-(4-trifluoromethylphenyl)-5-methylisoxa-zole-4-carboxamide', 'Isoxazole-4-carboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]-', 'Leflunomide, United States Pharmacopeia (USP) Reference Standard', '5-methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide;Leflunomide', 'HWA486; RS-34821; SU101;HWA 486; RS 34821; SU 101', 'Leflunomide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Leflunomide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'ALBB-019233', 'STL426823', 'HWA486; RS-34821; SU101', 'leflunomide', 'Leflunomide', '75706-12-6']"	270.061612	2.7093800000000003	negative	mcebio	pluskal_mce_1D1_F1_id
AZFLJNIPTRTECV-FUMNGEBKSA-N	AZFLJNIPTRTECV	CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N	C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N	Dienogest	['Dienogest', '65928-58-7', 'Dienogestrel', 'Dienogestril', 'STS 557', 'Dienogestum', 'Dinagest', 'Endometrion', 'STS-557', 'Visanne', 'MJR-35', 'BAY86-5258', '17alpha-17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile', '46M3EV8HHE', 'ZK 37659', 'CHEBI:70708', '17-alpha-Cyanomethyl-17-beta-hydroxy-estra-4,9(10)-dien-3-one', 'M 18575', 'M-18575', '2-((8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)acetonitrile', '2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile', 'ZK-37659', '17-Hydroxy-3-oxo-19-nor-17alpha-pregna-4,9-diene-21-nitrile', 'Dienogest [INN]', 'Dienogestum [Latin]', '(17-hydroxy-3-oxoestra-4,9-dien-17beta-yl)acetonitrile', '17alpha-Cyanomethyl-17beta-hydroxyestra-4,9(10)-dien-3-one', '[(17beta)-17-hydroxy-3-oxoestra-4,9-dien-17-yl]acetonitrile', 'UNII-46M3EV8HHE', 'Dienogest [USAN:INN:BAN]', 'Endometrion (TN)', 'Dienogest; Dienogestril; Dinagest; STS 557; (17alpha)-17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile; 17alpha-Cyanomethyl-17beta-hydroxyestra-4,9-dien-3-one', 'BAY 86-5258', 'DIENOGEST [JAN]', 'DIENOGEST [MI]', 'DIENOGEST [USAN]', '17-alpha-Cyanomethyl-17-beta-hydroxyestra-4,9(10)-diene-3-one', 'DIENOGEST [VANDF]', '19-Norpregna-4,9-diene-21-nitrile, 17-hydroxy-3-oxo-, (17alpha)-', 'DIENOGEST [MART.]', '17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile', 'DIENOGEST [WHO-DD]', 'SCHEMBL37293', 'Dienogest (JAN/USAN/INN)', 'GTPL7654', 'STS557', 'DIENOGEST [ORANGE BOOK]', 'Dienogest for system suitability', 'CHEMBL1201864', 'DIENOGEST [EP MONOGRAPH]', 'Dienogest, >=98% (HPLC)', 'SH-T00660AA', 'DTXSID80891478', 'AZFLJNIPTRTECV-FUMNGEBKSA-N', 'BCP22681', 'HY-B0084', 'MFCD00868356', 's1251', '19-Norpregna-4,9-diene-21-nitrile, 17-hydroxy-3-oxo-, (17-alpha)-', 'AKOS015840152', 'AKOS015896680', 'AC-2166', 'CCG-267594', 'CS-1782', 'DB09123', 'NCGC00346502-04', 'D5230', 'NS00000598', 'D03799', 'AB01566807_01', 'EN300-6477654', 'Q139160', 'SR-01000942230', 'SR-01000942230-1', 'BRD-K50853363-001-02-3', 'Dienogest, EuropePharmacopoeia (EP) Reference Standard', 'Z2235801839', '[(17?)-17-Hydroxy-3-oxoestra-4,9-dien-17-yl]acetonitrile', '19-NORPREGNA-4,9-DIENE-21-NITRILE, 17-HYDROXY-3-OXO-, (17.ALPHA.)-', 'Dienogest for system suitability, EuropePharmacopoeia (EP) Reference Standard', '2-[(1R,3aS,3bS,11aS)-1-hydroxy-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]acetonitrile', 'Natazia', '(17&alpha', '17-cyanomethyl-17-hydroxy-estra-4,9-dien-3-one', '17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile, 17-cyanomethyl-17-hydroxy-estra-4,9-dien-3-one', 'Dienogest', 'Dienogest', '65928-58-7']	311.188529	3.837180000000002	both	mcebio	pluskal_mce_1D1_F1_id
WIGIZIANZCJQQY-UHFFFAOYSA-N	WIGIZIANZCJQQY	CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O	CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O	glimepiride	"['glimepiride', '93479-97-1', 'Amaryl', 'Amarel', 'cis-Glimepiride', 'Glimepirid', 'Glimepirida', 'Glimepiridum', 'Hoe-490', '684286-46-2', 'Glimepride', 'HOE 490', 'Glimepiride, cis-', 'GLIMPERIDE', 'Glimepiride Impurity A', 'CHEBI:5383', '1-((p-(2-(3-Ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)ethyl)phenyl)sulfonyl)-3-(trans-4-methylcyclohexyl)urea', '4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide', 'Endial', '261361-60-8', 'NSC-759809', '24T6XIR2MZ', 'DTXSID5040675', 'MFCD00878417', '6KY687524K', 'NCGC00016960-03', 'Glimepiridum [Latin]', 'Roname', 'Glimepirida [Spanish]', 'CAS-93479-97-1', 'Glista OD', '1H-Pyrrole-1-carboxamide, 3-ethyl-2,5-dihydro-4-methyl-N-(2-(4-(((((4-methylcyclohexyl)amino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-oxo-, trans-', '3-ethyl-4-methyl-N-[2-(4-{[(trans-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', 'DTXCID3020675', 'Glymepirid', 'Glorion', 'Glemax', 'Glimer', 'Solosa', '1-[[4-[2-[[(3-Ethyl-4-methyl-2-oxo-2,3-dihydro-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulphonyl]-3-(cis-4-methylcyclohexyl)urea (cis-Glimepiride)', '3-Ethyl-4-methyl-N-(4-(N-((rel-(1r,4r)-4-methylcyclohexyl)carbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-N-{2-[4-({[(4-methylcyclohexyl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', 'SMR000466368', 'Amaryl (TN)', 'CCRIS 7083', 'SR-05000001508', 'UNII-24T6XIR2MZ', 'boxamide', 'BRN 5365754', 'gimepiride', 'vitamine', 'Niddaryl', 'Sugral', 'HOE490', 'UNII-6KY687524K', 'Glimepiride,(S)', 'Glimepiride [USAN:USP:INN:BAN]', 'Glimepiride; 3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(trans-4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl] 2-oxo-1H-pyrrole-1-carboxamide; Amaryl; Glimperide; HOE 490; trans-3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl] 2-oxo-1H-pyrrole-1-carboxamide', 'Amaryl, Glista OD', 'Glimepiride- Bio-X', 'CPD000466368', 'GLIMEPIRIDE [MI]', 'Prestwick0_000651', 'Prestwick1_000651', 'Prestwick2_000651', 'Prestwick3_000651', 'GLIMEPIRIDE [INN]', 'GLIMEPIRIDE [JAN]', 'GLIMEPIRIDE [USAN]', 'GLIMEPIRIDE [VANDF]', 'CHEMBL1481', 'GLIMEPIRIDE [MART.]', 'Oprea1_382896', 'SCHEMBL16084', 'SCHEMBL16086', 'BSPBio_000681', 'GLIMEPIRIDE [USP-RS]', 'GLIMEPIRIDE [WHO-DD]', 'GLIMEPIRIDE CIS-ISOMER', 'MLS000759495', 'MLS001076674', 'MLS001401419', 'MLS003915622', 'MLS006011260', 'SPBio_002602', 'GLIMEPIRIDE [EMA EPAR]', 'Ristomycin Monosulfate (90%)', 'BPBio1_000751', 'CHEMBL149223', 'GTPL6820', 'SCHEMBL8738802', 'Glimepiride (JP17/USP/INN)', 'SCHEMBL14371714', 'SCHEMBL14965363', 'SCHEMBL26496475', 'CHEBI:92609', 'DTXSID20861130', 'GLIMEPIRIDE [ORANGE BOOK]', 'Glimepiride for system suitability', 'WIGIZIANZCJQQY-RUCARUNLSA-N', 'WIGIZIANZCJQQY-UHFFFAOYSA-N', 'GLIMEPIRIDE [EP MONOGRAPH]', 'GLIMEPIRIDE [USP IMPURITY]', 'HMS1570C03', 'HMS2052L03', 'HMS2090K18', 'HMS2097C03', 'HMS2235L07', 'HMS3269A09', 'HMS3372O07', 'HMS3394L03', 'HMS3413K06', 'HMS3654F17', 'HMS3677K06', 'HMS3714C03', 'Pharmakon1600-01504915', 'GLIMEPIRIDE [USP MONOGRAPH]', 'BCP05331', 'DUETACT COMPONENT GLIMEPIRIDE', 'HY-B0104', 'Tox21_110713', 'AC-476', 'BDBM50237590', 'NSC759809', 'NSC813217', 's1344', 'AKOS015894919', 'AKOS015969663', 'Glimepiride, >=98% (HPLC), solid', 'Tox21_110713_1', 'AB07644', 'BCP9000728', 'CCG-101156', 'CS-1844', 'DB00222', 'GLIMEPIRIDE COMPONENT OF DUETACT', 'KS-5238', 'NC00406', 'NSC 759809', 'NSC-813217', 'NCGC00016960-01', 'NCGC00016960-02', 'NCGC00016960-04', 'NCGC00016960-05', 'NCGC00016960-07', 'NCGC00161404-01', 'NCGC00161404-02', 'NCGC00181757-01', 'NCGC00371061-02', 'NCGC00371061-06', '1-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-3-(trans-4-methylcyclohexyl)urea', '1H-Pyrrole-1-carboxamide, 2,5-dihydro-3-ethyl-4-methyl-N-(2-(4-(((((4-methylcyclohexyl)amino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-oxo-, trans-', '3-ethyl-4-methyl-n-(4-(n-((1r,4r)-4-methylcyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro', 'BG164507', 'SMR001550123', 'Glimepiride 100 microg/mL in Acetonitrile', 'SL-NH2 Trifluoroacetic Acid Salt (1:2)', 'AB00513874', 'CS-0165191', 'FT-0626713', 'FT-0668978', 'G0395', 'GLIMEPIRIDE IMPURITY A [EP IMPURITY]', 'NS00004860', 'SW196369-4', 'C07669', 'D00593', 'AB00513874-06', 'AB00513874-08', 'AB00513874-09', 'AB00513874_10', 'AB00513874_11', 'A844609', 'A899888', 'EN300-19873446', 'Q425027', 'Q-201158', 'SR-05000001508-1', 'SR-05000001508-2', 'SR-05000001508-3', 'BRD-K34776109-001-03-4', 'BRD-K42693031-001-01-8', 'Q27253874', 'Z1501475009', 'Glimepiride, British Pharmacopoeia (BP) Reference Standard', 'Glimepiride, European Pharmacopoeia (EP) Reference Standard', '3-ethyl-4-methyl-N-(4-(N-((1r,4r)-4-methylcyclohexylcarbamoyl)', 'Glimepiride, United States Pharmacopeia (USP) Reference Standard', 'sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', 'Glimepiride for system suitability, European Pharmacopoeia (EP) Reference Standard', ';cis-3-Ethyl-2,5-dihydro-4-Methyl-N-[2-[4-[[[[(cis-4-Methylcyclohexyl)aMino]carbonyl]aMino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxaMide', '1-((4-(2-(((3-ETHYL-4-METHYL-2-OXO-2,3-DIHYDRO-1H-PYRROL-1-YL)CARBONYL)AMINO)ETHYL)PHENYL)SULFONYL)-3-(CIS-4-METHYLCYCLOHEXYL)UREA', '1H-PYRROLE-1-CARBOXAMIDE, 3-ETHYL-2,5-DIHYDRO-4-METHYL-N-(2-(4-(((((CIS-4-METHYLCYCLOHEXYL)AMINO)CARBONYL)AMINO)SULFONYL)PHENYL)ETHYL)-2-OXO-', '1H-Pyrrole-1-carboxamide, 3-ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(trans- 4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-', '3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxamide', '3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(trans-4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-2-oxo-N-(2-{4-[({[(1r,4r)-4-methylcyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-2,5-dihydro-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-N-(4-(N-(((1r,4r)-4-methylcyclohexyl)carbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-N-(4-(N-(((1s,4s)-4-methylcyclohexyl)carbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide? (Glimepiride Impurity pound(c)', '3-ETHYL-4-METHYL-N-(4-(N-((1R,4R)-4-METHYLCYCLOHEXYLCARBAMOYL)SULFAMOYL)PHENETHYL)-2-OXO-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE', '3-ethyl-4-methyl-N-(4-(N-((trans-4-methylcyclohexyl)carbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-N-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-car', '3-ethyl-4-methyl-N-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-car boxamide', '3-Ethyl-4-Methyl-N-[2-(4-{[(Cis-4-Methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-Oxo-2,5-Dihydro-1h-Pyrrole-1-Carboxamide', 'N-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]propanamide;GLIMEPIRIDE', ""N-[4-[2-(3-ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)-ethyl]-benzenesulfonyl]-N'-4-methylcyclohexylurea"", 'trans-1-(4-(2-(3-ethyl-4-Me-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamido)ethyl)phenylsulfonyl)-3-(4-methylcyclohexyl)urea', 'trans-3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(4-methyl cyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxamide', 'Trans-3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-oxo-5H-pyrrole-1-carboxamide', 'STL451059', 'STL453194', '3-ethyl-4-methyl-N-[2-(4-{[(4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', '3-Ethyl-4-methyl-N-[2-[4-[[3-(4-methylcyclohexyl)ureido]sulfonyl]phenyl]ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', ""N'-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-N-(4-methylcyclohexyl)carbamimidic acid"", 'trans-3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[trans-4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxyamide', 'Glimperide; HOE-490', 'glimepiride', 'Glimepiride', '93479-97-1']"	490.224991	2.9112800000000005	both	mcebio	pluskal_mce_1D1_F1_id
BSMNRYCSBFHEMQ-KCJUWKMLSA-N	BSMNRYCSBFHEMQ	Clc1c(Cl)cc(C23CNCC2C3)cc1	Clc1c(Cl)cc([C@]23CNC[C@H]2C3)cc1	AMITIFADINE	['AMITIFADINE', '410074-73-6', 'EB-1010', 'Amitifadine free base', 'DOV 21947', 'DOV-21947', 'Amitifadine [USAN]', '(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane', '(+/-)-Amitifadine', '410074-73-6 (free base)', 'DOV-21,947', 'GE0J375F8F', '5W2YA6F455', 'EB1010', 'Amitifadine (USAN)', '3-Azabicyclo[3.1.0]hexane, 1-(3,4-dichlorophenyl)-, (1R,5S)-', 'DOV 21,947', '3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-', '(1R,5S)-1-(3,4-Dichlorophenyl)-3-azabicyclo(3.1.0)hexane', '3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, (+/-)-', '3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, (1R,5S)-', 'Amitifadine [USAN:INN]', 'UNII-GE0J375F8F', 'DOV-216303', 'DOV-21947;EB-1010', 'AMITIFADINE [INN]', 'DOV-216303 free base', 'AMITIFADINE [WHO-DD]', 'SCHEMBL378242', 'UNII-5W2YA6F455', 'DOV 216,303 free base', 'CHEMBL592374', 'BSMNRYCSBFHEMQ-KCJUWKMLSA-N', 'DTXSID001025835', '1-(3,4-dichlorophenyl)-3-azabicyclo-(3.1.0)hexane hydrochloride', 'BCP11481', 'BDBM50386812', 'AKOS030540720', 'DB05964', 'EB 1010', 'NCGC00485472-01', 'NS00068091', 'D10088', 'Q2843568', 'AMITIFADINE HYDROCHLORIDE', 'DOV-216,303', '410074-74-7', 'Amitifadine (hydrochloride)', 'Amitifadine HCl', 'EB-1010 hydrochloride', 'DOV 21947 hydrochloride', 'DOV-21947 hydrochloride', 'Amitifadine hydrochloride [USAN]', 'R01R720TVG', '(+/-)-Amitifadine hydrochloride', 'Amitifadine hydrochloride (USAN)', 'DOV-21,947 HYDROCHLORIDE', '06S4712H0T', '410074-74-7 (HCl)', '(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride', '3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, hydrochloride (1:1)', '(1R,5S)-1-(3,4-DICHLOROPHENYL)-3-AZABICYCLO[3.1.0]HEXANE HYDROCHLORIDE', '3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, (1R,5S)- hydrochloride', '3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, hydrochloride (1:1), (+/-)-', '3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, hydrochloride (1:1), (1R,5S)-', 'UNII-R01R720TVG', '(1R,5S)-1-(3,4-Dichlorophenyl)-3-azabicyclo(3.1.0)hexane hydrochloride', '(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane,hydrochloride', 'DOV 216,303', 'SCHEMBL4187671', 'CHEMBL1818442', 'UNII-06S4712H0T', 'DTXSID801006647', 'BCP23800', 'DOV-216303 HYDROCHLORIDE', 'HY-18332A', 'DOV-216,303 HYDROCHLORIDE', 'AKOS030526808', 'CS-4638', 'AMITIFADINE HYDROCHLORIDE [WHO-DD]', 'MS-23741', 'D10089', 'F85233', 'A923815', '3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, hydrochloride', '3-AZABICYCLO(3.1.0)HEXANE, 1-(3,4-DICHLOROPHENYL)-, HYDROCHLORIDE, (1R,5S)-', 'DOV-21947 hydrochloride; EB-1010 hydrochloride', 'AMITIFADINE', 'Amitifadine (hydrochloride)', '410074-74-7']	227.026855	2.799590000000001	positive	mcebio	pluskal_mce_1D1_F2_id
AEENEMOEBJOKGN-UHFFFAOYSA-N	AEENEMOEBJOKGN	CCC(C)CNCC(=O)N1CCc2c(ccs2)C1COc1cccc(C)c1	CCC(C)CNCC(=O)N1CCc2c(ccs2)C1COc1cccc(C)c1	RU-SKI 43	['RU-SKI 43', '1043797-53-0', 'CHEMBL3133036', '2-(2-methylbutylamino)-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone', '2-((2-Methylbutyl)amino)-1-(4-((m-tolyloxy)methyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanone', 'Hhat Inhibitor', 'RUSKI-43', 'SCHEMBL21764164', 'BCP11363', 'BDBM50505254', 'AKOS030257578', 'CS-3228', 'NCGC00379228-03', 'NCGC00379228-06', '2-((2-Methylbutyl)amino)-1-(4-((m-tolyloxy)methyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethan-1-one', 'HY-18366', 'TS-07889', 'A906867', 'RU-SKI-43', '1782573-67-4', 'RU-SKI 43 (hydrochloride)', 'RU-SKI 43 hydrochloride', '2-(2-methylbutylamino)-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone;hydrochloride', 'HY-18366A', 'AKOS024458399', 'CS-3457', 'MS-27430', 'E99009', '2-((2-Methylbutyl)amino)-1-(4-((3-methylphenoxy)methyl-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanone hydrochloride', '2-(2-methylbutylamino)-1-(4-(m-tolyloxymethyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanone hydrochloride', 'RU-SKI 43', 'RU-SKI 43 (hydrochloride)', '1782573-67-4']	386.202799	3.5704800000000025	positive	mcebio	pluskal_mce_1D1_F2_id
QCYAXXZCQKMTMO-QFIPXVFZSA-N	QCYAXXZCQKMTMO	CCOC(=O)C(Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2	CCOC(=O)[C@H](Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2	Zaurategrast ethyl ester	['Zaurategrast ethyl ester', '455264-30-9', 'UCB-1184197', 'CDP323', '(S)-ethyl 3-(4-(2,7-naphthyridin-1-ylamino)phenyl)-2-(2-bromo-3-oxospiro[3.5]non-1-en-1-ylamino)propanoate', 'CDP-323', '9A54BAZ0YA', 'L-Phenylalanine, N-(2-bromo-3-oxospiro(3.5)non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-, ethyl ester', '(S)-ethyl 3-(4-((2,7-naphthyridin-1-yl)amino)phenyl)-2-((2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino)propanoate', 'ethyl (S)-3-(4-((2,7-naphthyridin-1-yl)amino)phenyl)-2-((2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino)propanoate', 'UNII-9A54BAZ0YA', 'CDP323;UCB1184197', 'SCHEMBL3833843', 'CHEMBL4297363', 'DTXSID30196546', 'CS-M0212', 'AKOS037650075', 'UCB1184197', 'CS-14216', 'ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate', 'HY-75385', 'Q27272263', '(S)-ethyl3-(4-(2,7-naphthyridin-1-ylamino)phenyl)-2-(2-bromo-3-oxospiro[3.5]non-1-en-1-ylamino)propanoate', 'CDP323; UCB1184197', 'Zaurategrast ethyl ester', 'Zaurategrast ethyl ester', '455264-30-9']	548.142303	4.332550000000004	both	mcebio	pluskal_mce_1D1_F2_id
BAORCAMWLWRZQG-UHFFFAOYSA-N	BAORCAMWLWRZQG	CNCCn1c(=O)c2cc(OC)c(OC)cc2c2c1c1cc3c(cc1nc2)OCO3	CNCCn1c(=O)c2cc(OC)c(OC)cc2c2c1c1cc3c(cc1nc2)OCO3	GENZ-644282	"['GENZ-644282', '529488-28-6', 'genz644282', 'Genz 644282', ""2,3-dimethoxy-12-(2-(methylamino)ethyl)-[1,3]dioxolo[4',5':4,5]benzo[1,2-h]benzo[c][1,6]naphthyridin-13(12H)-one"", '529488-28-6 (free base)', '717I541I2R', 'Benzo(C)(1,3)benzodioxolo(5,6-H)(1,6)naphthyridin-13(12H)-one, 2,3-dimethoxy-12-(2-(methylamino)ethyl)-', '16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one', 'UNII-717I541I2R', 'SCHEMBL241696', 'CHEMBL191958', 'EX-A481', 'DTXSID301025941', 'AMY27674', 'BCP20983', 'NSC768112', 'AKOS030526835', 'CS-1525', 'GNZ-644282', 'NSC-768112', '8,9-dimethoxy-2,3-methylenedioxy-5-[2-(n-methylamino)ethyl]-5h-dibenzo[c,h]1,6-naphthyridin-6-one', 'AC-35477', 'AS-82896', 'HY-16228', 'FT-0700324', 'A870863', 'Q27265941', 'GENZ644282;  GENZ 644282; SAR402674; SAR 402674; SAR-402674', '16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.0^{2,10.0^{4,8.0^{14,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one', 'DA-42192', 'A13206', 'GENZ-644282', 'Genz-644282', '529488-28-6']"	407.148121	0.4331899999999999	positive	mcebio	pluskal_mce_1D1_F2_id
WENNXORDXYGDTP-UOUCMYEWSA-N	WENNXORDXYGDTP	CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(O)CCC56CC46CCC23C)O1	CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1	Cycloastragenol	['Cycloastragenol', '78574-94-4', 'Astramembrangenin', 'Cyclogalegenol', 'Cyclosiversigenin', 'Cyclogalegigenin', 'X37D9F2L0V', 'Cyclosieversigenin', '(3beta,6alpha,9beta,16beta,20R,24S)-20,24-epoxy-9,19-cyclolanostane-3,6,16,25-tetrol', '(2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-3-((2R,5S)-5-(2-Hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthrene-4,7,9-triol', '(2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-3-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethyltetradecahydro-1H,12H-cyclopenta[a]cyclopropa[e]phenanthrene-4,7,9-triol', '84605-18-5', 'Cycloastragenol, >=98% (HPLC)', '(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol', 'UNII-X37D9F2L0V', 'SCHEMBL365107', 'CHEMBL4171632', 'CYCLOASTRAGENOL [WHO-DD]', 'CHEBI:71314', 'WENNXORDXYGDTP-UOUCMYEWSA-', 'DTXSID301029686', 'HY-N1485', 'MFCD24849201', 's4981', 'AKOS030524082', 'CCG-269619', '9,19-Cyclolanostane-3,6,16,25-tetrol, 20,24-epoxy-,(3b,6a,16b,20R,24S)-', '1ST40188', 'DS-19394', 'J427.606J', 'C3469', 'CS-0017026', 'A864051', 'Q3979404', '(3b,6a,16b,24R)-20,24-Epoxy-9,19-cyclolanostane-3,6,16,25-tetrol;Cyclogalagenin', '(3beta,6alpha,16beta,20R,24S)-20,24-Epoxy-9,19-cyclolanostane-3,6,16,25-tetrol', '(3.BETA.,6.ALPHA.,16.BETA.,20R,24S)-20,24-EPOXY-9,19-CYCLOLANOSTANE-3,6,16,25-TETROL', '9,19-CYCLOLANOSTANE-3,6,16,25-TETROL, 20,24-EPOXY-, (3.BETA.,6.ALPHA.,16.BETA.,20R,24S)-', 'InChI=1/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1', 'Cyclogalagenin; Cyclogalegenin; Cyclogalegigenin', 'Cycloastragenol', 'Cycloastragenol', '84605-18-5']	490.365825	4.436600000000004	positive	mcebio	pluskal_mce_1D1_F2_id
FSXCKIBROURMFT-VGSWGCGISA-N	FSXCKIBROURMFT	C#Cc1cc(Nc2ncnc3cc(OC)c(NC(=O)N4CC5CCN(C)C5C4)cc23)ccc1	C#Cc1cc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)ccc1	Theliatinib	['Theliatinib', '1353644-70-8', '6ZZ3B7NZ0B', 'HMPL-309', 'UNII-6ZZ3B7NZ0B', '(3aR,6aR)-N-(4-((3-Ethynylphenyl)amino)-7-methoxy-6-quinazolinyl)hexahydro-1-methylpyrrolo(3,4-b)pyrrole-5(1H)-carboxamide', '(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide', 'Pyrrolo(3,4-b)pyrrole-5(1H)-carboxamide, N-(4-((3-ethynylphenyl)amino)-7-methoxy-6-quinazolinyl)hexahydro-1-methyl-, (3aR,6aR)-', '(3aR,6aR)-N-(4-((3-ethynylphenyl)amino)-7-methoxyquinazolin-6-yl)-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide', 'XILIERTINIB [INN]', 'XILIERTINIB [WHO-DD]', 'SCHEMBL247509', 'EX-A3179', 's8584', 'ZB1620', 'AKOS032946520', 'AC-35865', 'MS-27965', 'HY-104066', 'CS-0027986', 'Theliatinib', 'Theliatinib', '1353644-70-8']	442.211724	1.4437300000000002	both	mcebio	pluskal_mce_1D1_F2_id
BLWXTJQMEBQCIZ-UHFFFAOYSA-N	BLWXTJQMEBQCIZ	COc1ccccc1C1CCN(c2c3cc(N(C)CCO)ccc3nc(C3(F)CC3)n2)CC1	COc1ccccc1C1CCN(c2c3cc(N(C)CCO)ccc3nc(C3(F)CC3)n2)CC1	SBI-553	['SBI-553', '1849603-72-0', '2-((2-(1-Fluorocyclopropyl)-4-(4-(2-methoxyphenyl)piperidin-1-yl)quinazolin-6-yl)(methyl)amino)ethan-1-ol', '2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol', '2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol', 'SRW', 'CHEMBL4576388', 'SCHEMBL17376254', 'BDBM297513', 'EX-A5642', 'SBI-553?', 'US10118902, Example 15', 'AKOS040742619', 'MS-28178', 'HY-125880', 'CS-0102623', '2-({2-(1-Fluoro-cyclopropyl)-4-[4- (2-methoxy-phenyl)-piperidin-1- yl]-quinazolin-6-yl}-methyl- amino)-ethanol', 'SBI-553', 'SBI-553', '1849603-72-0']	450.243104	2.648030000000001	positive	mcebio	pluskal_mce_1D1_F2_id
MYQAUKPBNJWPIE-UHFFFAOYSA-N	MYQAUKPBNJWPIE	COc1ccc(COc2c(OC)cc(Cc3cnc(N)nc3N)cc2)cc1	COc1ccc(COc2c(OC)cc(Cc3cnc(N)nc3N)cc2)cc1	870483-87-7	['870483-87-7', 'GW2580', 'GW-2580', '5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine', 'GW 2580', 'GW632580X', '5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine', 'SRV0JCF9LI', 'SC-203877', 'cFMS Receptor Tyrosine Kinase Inhibitor', 'GW-2580 (GW2580)', '5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine', '5-(3-METHOXY-4-(4-METHOXYBENZYLOXY)BENZYL)PYRIMIDINE-2,4-DIAMINE', '2,4-Pyrimidinediamine, 5-((3-methoxy-4-((4-methoxyphenyl)methoxy)phenyl)methyl)-', 'CSF-1 Receptor Inhibitor', 'UNII-SRV0JCF9LI', '5-[3-Methoxy-4-[(4-methoxybenzyl)oxy]benzyl]pyrimidine-2,4-diamine', '2,4-Pyrimidinediamine, 5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-', '5-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)pyrimidine-2,4-diamine', 'Kinome_3757', '4at5', '5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)-pyrimidine-2,4-diamine', 'cFMS Receptor Tyrosine Kinase', 'CHEMBL261849', 'GTPL5685', 'SCHEMBL4326587', 'BDBM32362', 'DTXSID10236095', 'EX-A579', 'cid_11617559', 'MYQAUKPBNJWPIE-UHFFFAOYSA-N', 'HMS3229E11', 'HMS3303G12', 'HMS3305H21', 'HMS3653B06', 'HMS3673K11', 'BCP06918', 'MFCD12024701', 'NSC756292', 's8042', 'AKOS022179064', 'AM81255', 'CCG-206754', 'CS-3490', 'NSC-756292', 'SB19390', 'NCGC00242051-01', 'NCGC00242051-11', 'AC-32806', 'AS-55846', 'HY-10917', 'FT-0700386', 'G0504', 'SW212674-2', 'AB01092267-01', 'A862920', 'Q27077940', 'cFMS Receptor Tyrosine Kinase Inhibitor - CAS 870483-87-7', '[2-amino-5-(3-methoxy-4-p-anisyloxy-benzyl)pyrimidin-4-yl]amine', '5-[3-Methoxy-4-(4-methoxy-benzyloxy)-benzyl]-pyrimidine-2,4-diamine', '5-[[3-Methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2,4-pyrimidinediamine', 'MUJ', 'G-255', 'A11959', '5-[3-Methoxy-4-(4-methoxybenzyloxy)-benzyl]pyrimidine-2,4-diamine', '5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.', '870483-87-7', 'GW2580', '870483-87-7']	366.169191	0.5154200000000013	positive	mcebio	pluskal_mce_1D1_F2_id
SCFMWQIQBVZOQR-UHFFFAOYSA-N	SCFMWQIQBVZOQR	CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F	CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F	4GF4A623RF	['4GF4A623RF', 'GTPL8051', 'CCG-267974', 'AC-35909', 'AS-56200', 'UNII-4GF4A623RF', '582315-72-8', 'BMS-265246', 'BMS265246', 'BMS 265246', '(4-butoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)-(2,6-difluoro-4-methylphenyl)methanone', 'CHEMBL310840', '(4-butoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)(2,6-difluoro-4-methylphenyl)methanone', 'MLS006011031', 'BDBM5776', 'SCHEMBL15757461', 'DTXSID00206969', 'HMS3655J09', 'BCP02546', 'EX-A2032', 'BDBM50503350', 'MFCD22420825', 's2014', 'AKOS026750598', 'BCP9000425', 'CS-0922', 'SB19464', 'NCGC00346693-01', 'NCGC00346693-06', 'HY-15275', 'SMR004702826', 'BMS-265246-01', 'SW219166-1', 'C75728', 'BRD-K62814476-001-01-7', 'Q27075338', '(4-Butoxy-1H-pyrazolo[3,4-b]pyridin-5-yl) (2,6-difluoro-4-methylphenyl)methanone', '(4-butoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-(2,6-difluoro-4-methylphenyl)methanone', '4-BUTOXY-5-(2,6-DIFLUORO-4-METHYLBENZOYL)-1H-PYRAZOLO[3,4-B]PYRIDINE', '4-butoxy-5-[(2,6-difluoro-4-methylphenyl)carbonyl]-1H-pyrazolo[3,4-b]pyridine', '4GF4A623RF', 'BMS-265246', '582315-72-8']	345.128883	2.8994600000000013	positive	mcebio	pluskal_mce_1D1_F2_id
RWIMETUXCNDSLE-UHFFFAOYSA-N	RWIMETUXCNDSLE	Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1	Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1	CA-4948	"['CA-4948', '1801343-74-7', ""6'-Amino-N-[2-(morpholin-4-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]-[2,3'-bipyridine]-6-carboxamide"", 'IRAK4-IN-7', 'CHEMBL4747796', ""6'-amino-N-(2-morpholinooxazolo[4,5-b]pyridin-6-yl)-[2,3'-bipyridine]-6-carboxamide"", '6-(6-aminopyridin-3-yl)-N-(2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide', ""6'-Amino-N-[2-(4-morpholinyl)oxazolo[4,5-b]pyridin-6-yl][2,3'-bipyridine]-6-carboxamide"", 'IRAK4-IN-2', 'SCHEMBL16896371', 'C21H19N7O3', 'DTXSID501339192', 'BXC34374', 'EX-A2944', 'BDBM50547966', 'MFCD31619276', 's8562', 'AKOS037648966', 'CCG-268858', 'BS-16135', 'HY-109585', 'CS-0032273', 'N16974', 'A931214', 'CA-4948', 'IRAK4-IN-7', '1801343-74-7']"	417.154937	0.3459200000000004	positive	mcebio	pluskal_mce_1D1_F3_id
QSHGISMANBKLQL-OWJWWREXSA-N	QSHGISMANBKLQL	CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21	C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21	209984-56-5	['209984-56-5', 'YO-01027', '(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide', 'Dibenzazepine (Deshydroxy LY 411575)', 'Deshydroxy LY-411575', 'DBZ', 'C26H23F2N3O3', 'YO01027', '(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide', 'CHEMBL4303400', 'gamma-Secretase Inhibitor XX', 'YO-01027 (GMP)', 'Benzeneacetamide, N-[(1S)-2-[[(7S)-6,7-dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-', 'YO-01027 (Dibenzazepine)', 'Dibenzazepine;DBZ', 'YO-01027(Dibenzazepine)', 'MLS006011073', 'N-[(1S)-2-[[(7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluorobenzeneacetamide', 'Dibenzazepine (YO-01027)', 'SCHEMBL3046688', 'DTXSID6040458', 'EX-A027', 'HMS3884B16', 'BDBM50533416', 'HB3419', 'HY-13526G', 'MFCD12828734', 's2711', 'AKOS016004347', 'CCG-264984', 'CS-6244', 'NCGC00263188-01', 'NCGC00263188-03', 'AC-27417', 'AS-16642', 'HY-13526', 'SMR004676467', 'CS-0622777', 'SW219340-1', 'A879305', 'J-013750', '(S,s)-2-[2-(3,5-difluorophenyl)-acetylamino]-N-(5-methyl-6-oxo-6,7-dihydro-5h-dibenzo[b,d]azepin-7-yl)-propionamide', 'N-[(1S)-2-[[(7S)-6,7-Dihydro-5-meth yl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl -2-oxoethyl]-3,5-difluorobenzeneacetamide', 'N-[(1S)-2-[[(7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluorobenzeneacetamide gamma-Secretase Inhibitor XX', 'N2-[(3,5-difluorophenyl)acetyl]-N-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamide', 'YO-01027 (Dibenzazepine, DBZ)', 'Deshydroxy LY 411575', '(7S)-5-Methyl-7-[[(2S)-2-[(3,5-difluorophenyl)acetylamino]propanoyl]amino]-5H-dibenzo[b,d]azepine-6(7H)-one', 'Dibenzazepine; DBZ', '209984-56-5', 'YO-01027', '209984-56-5']	463.170748	2.642850000000001	both	mcebio	pluskal_mce_1D1_F3_id
TVTXCJFHQKSQQM-LJQIRTBHSA-N	TVTXCJFHQKSQQM	COc1c(NC(=O)C2NC(CC(C)(C)C)C(C#N)(c3c(F)cc(Cl)cc3)C2c2c(F)c(Cl)ccc2)ccc(C(=O)O)c1	COc1c(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3c(F)cc(Cl)cc3)[C@H]2c2c(F)c(Cl)ccc2)ccc(C(=O)O)c1	Idasanutlin	['Idasanutlin', '1229705-06-9', 'RG7388', 'RG-7388', 'Idasanutlin (RG-7388)', 'Idasanutlin (RG7388)', 'RO5503781', '4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoic acid', 'RO-5503781', 'QSQ883V35U', 'CHEMBL2402737', '4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid', 'Benzoic acid, 4-((((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl)carbonyl)amino)-3-methoxy-', 'Benzoic acid, 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl]carbonyl]amino]-3-methoxy-', '4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoic acid.', 'Idasanutlin [USAN:INN]', 'UNII-QSQ883V35U', 'C31H29Cl2F2N3O4', 'RG-7388;Idasanutlin', 'IDASANUTLIN [INN]', 'Idasanutlin (USAN/INN)', 'IDASANUTLIN [USAN]', 'IDASANUTLIN [WHO-DD]', 'SCHEMBL442856', 'AMY1857', 'EX-A831', 'TVTXCJFHQKSQQM-LJQIRTBHSA-N', 'DTXSID001025954', 'BCP11659', 'BDBM50437206', 'MFCD26142931', 'NSC779404', 's7205', 'AKOS026674115', 'CCG-270248', 'CS-1473', 'DB12325', 'NSC-779404', 'NCGC00378976-08', 'Ro 5503781', 'AC-32968', 'BP-25380', 'HY-15676', 'NS00073126', 'D11219', 'A857397', 'EN300-26181975', 'J-690081', 'Q27287480', '5-[9-Isopropyl-8-methyl-2-(4-morpholinyl)-9H-purin-6-yl]-2-pyrimidinamine', 'RG-7388;RG 7388;RG7388; RO5503781; RO-5503781; RO 5503781', '4-((((2R,3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl)carbonyl)amino)-3-methoxy-benzoic acid', '4-[(2R,3S,4R,5S)-3-(3-CHLORO-2-FLUOROPHENYL)-4-(4-CHLORO-2-FLUOROPHENYL)-4-CYANO-5-(2,2-DIMETHYLPROPYL)PYRROLIDINE-2-AMIDO]-3-METHOXYBENZOIC ACID', '4-[[[(2R,3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl]carbonyl]amino]-3-methoxybenzoic acid', '4-{[(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-3-methoxy-benzoic acid', 'A14211', 'Idasanutlin', 'Idasanutlin', '1229705-06-9']	615.150318	5.931730000000006	both	mcebio	pluskal_mce_1D1_F3_id
RUOKEQAAGRXIBM-LBPRGKRZSA-N	RUOKEQAAGRXIBM	C#CCNC1CCc2ccccc21	C#CCN[C@H]1CCc2ccccc21	185517-74-2	['185517-74-2', '(S)-N-(2-Propynyl)-2,3-dihydroinden-1-amine', 'TVP1022', 'N-PROPARGYL-1(S)-AMINOINDAN', '(S)-Rasagiline', 'S-PAI', '(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine', 'TVP1022;S-PAI', 'Rasagiline S-isomer', 'Rasagiline, (S)-', 'MFCD09029306', '4KM7HJ6CBA', 'N-propargyl-1-(s)aminoindan', 'SCHEMBL332967', 'CHEMBL1235738', 'BDBM11000', '(S)-N-2-propynyl-1-indanamine', 'RUOKEQAAGRXIBM-LBPRGKRZSA-N', '1H-Inden-1-amine, 2,3-dihydro-N-2-propyn-1-yl-, (1S)-', 'DTXSID001232866', 'AMY20016', 'AKOS024256741', 'DB03894', 'AC-14138', 'AS-32581', 'HY-14200', 'TVP1022, >=98% (HPLC)', 'NS00071611', 'A880712', '(1S)-2,3-dihydro-n-propargyl-1h-inden-1-ylamine', 'J-500397', 'Q27094763', '(1S)-N-prop-2-yn-1-yl-2,3-dihydro-1H-inden-1-amine', '(1S)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine', 'TV-1022', '(1S)-N-methyl-N-prop-2-ynyl-indan-1-amine', '(1S)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine', 'TVP1022; S-PAI', '185517-74-2', '(S)-Rasagiline', '185517-74-2']	171.104799	1.78728	missing	mcebio	pluskal_mce_1D1_F3_id
LXRWWFIBSFWADZ-UHFFFAOYSA-N	LXRWWFIBSFWADZ	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]4)[nH]3)CC1	129244-66-2	"['129244-66-2', '2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol', 'CS-1319', 'DTXSID30856158', 'AKOS030526384', 'HY-15631', 'MS-29914', 'PD101452', 'PD118613', 'F84931', 'A910647', ""2,6-Di-tert-butyl-4-[6-(4-methylpiperazin-1-yl)[1',3'-dihydro-1H,2'H-[2,5'-bibenzimidazole]]-2'-ylidene]cyclohexa-2,5-dien-1-one"", ""Phenol, 2,6-bis(1,1-dimethylethyl)-4-[6-(4-methyl-1-piperazinyl)[2,6'-bi-1H-benzimidazol]-2'-yl]-"", ""4-[6-(1-Methyl-4-piperazinyl)-2,6'-bi[1H-benzoimidazole]-2'-yl]-2,6-di-tert-butylphenol"", 'Hoechst 33258 analog 6', '129244-66-2', 'Hoechst 33258 analog 6', '129244-66-2']"	536.32636	4.256280000000003	both	mcebio	pluskal_mce_1D1_F3_id
ZEXOKHKEQNNOBG-UHFFFAOYSA-N	ZEXOKHKEQNNOBG	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)ccc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)ccc2)[nH]4)[nH]3)CC1	meta-iodoHoechst 33258	"['meta-iodoHoechst 33258', '158013-42-4', '2-(3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole', 'Metaiodohoechst', 'CS-1310', 'meta-iodoHoechst33258', 'SCHEMBL26252728', 'DTXSID20935845', 'AKOS030526596', 'HY-15622', 'MS-29872', 'F84925', 'A906608', ""2'-(3-Iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole"", ""2'-(3-Iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzo[d]imidazole"", ""2'-(3-Iodophenyl)-6-(4-methyl-1-piperazinyl)-2,6'-bi[1H-benzimidazole]"", 'meta-iodoHoechst 33258', 'meta-iodoHoechst 33258', '158013-42-4']"	534.102893	3.132110000000001	negative	mcebio	pluskal_mce_1D1_F3_id
IQCKJUKAQJINMK-HUBRGWSESA-N	IQCKJUKAQJINMK	CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2cc(Br)c3c(N)ncnc32)C(O)C1O	CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O	1561178-17-3	['1561178-17-3', 'SGC0946', 'SGC 0946', 'SGC-0946', '1-(3-((((2R,3S,4R,5R)-5-(4-Amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea', '7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-beta-D-ribofuranosyl]-', 'CHEMBL3087498', '1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea', '5-Bromo-7-{5-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Propan-2-Yl)amino]-5-Deoxy-Beta-D-Ribofuranosyl}-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine', 'AW2', 'MLS006011035', 'GTPL7020', 'SCHEMBL17433345', 'EX-A321', 'DTXSID101099663', 'AMY14749', 'BDBM50443016', 'MFCD26523136', 's7079', 'AKOS024458211', 'CCG-270251', 'CS-3531', 'NCGC00344622-01', 'NCGC00344622-10', '5-Bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-beta-D-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'AC-32710', 'BS-15720', 'BS174968', 'HY-15650', 'SMR004702828', 'SGC0946, >=98% (HPLC)', 'SW219393-1', 'J-009275', 'Q27088790', '1-(3-((((2R,3S,4R,5R)-5-(4-Amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)ph', '1-[3-[[[(2R,3S,4R,5R)-5-(4-Amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl](isopropyl)amino]propyl]-3-[4-(2,2-dimethylethyl)phenyl]urea', '1561178-17-3', 'SGC0946', '1561178-17-3']	617.232515	2.37055	both	mcebio	pluskal_mce_1D1_F3_id
YQNRVGJCPCNMKT-LFVJCYFKSA-N	YQNRVGJCPCNMKT	C=CCc1c(O)c(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1	C=CCc1c(O)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1	2-[(E)-{2-[(4-benzylpiperazin-1-ium-1-yl)acetyl]hydrazinylidene}methyl]-6-(prop-2-en-1-yl)phenolate	"['2-[(E)-{2-[(4-benzylpiperazin-1-ium-1-yl)acetyl]hydrazinylidene}methyl]-6-(prop-2-en-1-yl)phenolate', '315183-21-2', '2-[(E)-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate', 'PAC 1', '4-(Phenylmethyl)-1-piperazineacetic acid [[2-hydroxy-3-(2-propenyl)phenyl]methylene]hydrazide', 'C23H28N4O2', 'HB1291', 'AKOS005699215', 'PAC-1', 'Procaspase-3 Activator', 'Procaspase activating compound 1', 'UNII-9LIS8N0B2C', '9LIS8N0B2C', '2-(4-Benzylpiperazin-1-yl)-N-((2-hydroxy-3-prop-2-enyl-phenyl)methylideneamino)acetamide', 'Procaspase-activating compound 1', 'MFCD03302441', '1-Piperazineacetic acid, 4-(phenylmethyl)-, ((2-hydroxy-3-(2-propenyl)phenyl)methylene)hydrazide', '1-Piperazineacetic acid, 4-(phenylmethyl)-, 2-((2-hydroxy-3-(2-propen-1-yl)phenyl)methylene)hydrazide', ""(E)-N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzylpiperazin-1-yl)acetohydrazide"", ""N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzylpiperazin-1-yl)acetohydrazide"", '2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide', 'CID6851947', 'PAC-1 pound notPAC1', 'CHEMBL591429', 'GTPL5238', 'BDBM36363', 'DTXSID30897425', 'HMS3263J04', 'HMS3413J03', 'HMS3650O04', 'HMS3677J03', 'EX-A2122', ""N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide"", 'Tox21_501241', 'NSC743444', 's2738', 'AKOS024457180', 'BCP9001044', 'CCG-222545', 'CS-3498', 'DB13048', 'NSC-743444', 'SDCCGSBI-0633812.P001', 'PAC-1, >=98% (HPLC)', 'NCGC00167785-01', 'NCGC00261926-01', 'AC-32078', 'AS-19239', 'HY-13523', 'BCP0726000262', 'SR-02000000933', 'SR-02000000933-2', 'W-202300', 'BRD-K50841342-001-01-6', 'BRD-K92991072-001-01-5', '(4-Benzylpiperazino)acetic acid (3-allyl-2-hyroxybenzylidene)hydrazide', ""N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzylpiperazin-1-yl)acEthanolydrazide"", '1-Piperazineacetic acid, 2-(phenylmethyl)-,[[2-hydroxy-3-(2-propenyl)phenyl]methylene]hyrrazide', ""2-(4-benzylpiperazin-1-yl)-N'-[(1Z)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide"", '1287241-26-2', 'PAC-1-[d8]', 'first procaspase activating compound', 'STL045988', '2-[(E)-{2-[(4-benzylpiperazin-1-ium-1-yl)acetyl]hydrazinylidene}methyl]-6-(prop-2-en-1-yl)phenolate', 'PAC-1', '315183-21-2']"	392.221226	1.7620599999999993	both	mcebio	pluskal_mce_1D1_F3_id
IPEXHQGMTHOKQV-UHFFFAOYSA-N	IPEXHQGMTHOKQV	O=c1[nH]ccc2c1ccc(OC1CCNCC1)c2	O=c1[nH]ccc2c1ccc(OC1CCNCC1)c2	SAR407899	['SAR407899', '923359-38-0', '6-(piperidin-4-yloxy)isoquinolin-1(2H)-one', 'SAR-407899', '6-piperidin-4-yloxy-2H-isoquinolin-1-one', 'SAR407899 free base', 'CHEMBL1667969', '923359-38-0 (free base)', 'HY-15687A', '3B974D670O', '6-(4-Piperidinyloxy)-1(2H)-isoquinolinone', '1(2H)-Isoquinolinone, 6-(4-piperidinyloxy)-', '6-(piperidin-4-yloxy)-2H-isoquinolin-1-one', 'SCHEMBL952213', 'GTPL8910', 'SCHEMBL8934240', 'UNII-3B974D670O', 'IPEXHQGMTHOKQV-UHFFFAOYSA-N', 'BCP20035', 'EX-A4141', 'BDBM50417857', 'NSC800877', 'AKOS030527000', 'CS-3570', 'NSC-800877', 'NCGC00390742-01', 'AS-56115', 'FT-0729775', 'C77162', 'A903661', 'Q27088691', 'Z3247512515', 'DA-36732', 'SAR407899', 'SAR407899', '923359-38-0']	244.121178	1.66796	positive	mcebio	pluskal_mce_1D1_F3_id
SISCTNULNFGYKU-UHFFFAOYSA-N	SISCTNULNFGYKU	Cc1ccc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1	Cc1ccc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1	23554-98-5	"['23554-98-5', '2-(4-methylphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole', 'CS-1313', 'CHEMBL177795', 'SCHEMBL19484925', 'DTXSID30435164', 'YAA55498', 'AKOS030526744', 'HY-15625', 'MS-27423', 'PD101465', 'F84927', 'A912885', ""6-(4-Methylpiperazin-1-yl)-2'-(p-tolyl)-1H,3'H-2,5'-bibenzo[d]imidazole"", ""2'-(4-Methylphenyl)-5-(4-methylpiperazin-1-yl)-2,6'-bi[1H-benzimidazole]"", 'Hoechst 33258 analog 3', '23554-98-5', 'Hoechst 33258 analog 3', '23554-98-5']"	422.221895	2.78122	both	mcebio	pluskal_mce_1D1_F3_id
NEQYWYXGTJDAKR-JTQLQIEISA-N	NEQYWYXGTJDAKR	CC(Nc1ccc(C#N)n(C)c1=O)c1cc2c(ccc(Cl)c2)[nH]c1=O	C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2c(ccc(Cl)c2)[nH]c1=O	Olutasidenib	['Olutasidenib', '1887014-12-1', 'FT-2102', 'Rezlidhia', '0T4IMT8S5Z', 'Olutasidenib [USAN]', '5-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile', 'FT2102', '(S)-5-((1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl)amino)-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile', 'UNII-0T4IMT8S5Z', 'Olutasidenib (FT-2102)', '5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile', '2-Pyridinecarbonitrile, 5-(((1S)-1-(6-chloro-1,2-dihydro-2-oxo-3-quinolinyl)ethyl)amino)-1,6-dihydro-1-methyl-6-oxo-', 'example 26 (US9834539B2)', 'example 26 [US9834539B2]', '5-(((1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl)amino)-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile', '5-((1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl)amino)-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile', 'olutasidenibum', '5-[[(1S)-1-(6-Chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino]-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile', 'OLUTASIDENIB [INN]', 'OLUTASIDENIB [WHO-DD]', 'CHEMBL4297610', 'SCHEMBL17603134', 'GTPL10319', 'NEQYWYXGTJDAKR-JTQLQIEISA-N', 'AMY16919', 'EX-A4523', 'BDBM50506474', 'IDH1-R132 Inhibitor FT-2102', 'NSC818621', 's8949', 'AKOS040742332', 'FT 2102', 'FT-2102FT-2102', 'NSC-818621', 'AC-36556', 'MS-25542', 'HY-114226', 'CS-0080183', 'D87221', 'PWV', 'Olutasidenib', 'Olutasidenib', '1887014-12-1']	354.088353	3.8063100000000016	both	mcebio	pluskal_mce_1D1_F4_id
IRSFLNXJVJKMDT-UHFFFAOYSA-N	IRSFLNXJVJKMDT	CCn1c(CCCc2ccc(-c3ncc(NS(=O)(=O)c4ccccc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O	CCn1c(CCCc2ccc(-c3ncc(NS(=O)(=O)c4ccccc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O	NXT629	['NXT629', '1454925-59-7', 'CID 71721539', 'CHEMBL3264932', 'N-[6-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]pyridin-3-yl]benzenesulfonamide', 'SCHEMBL15272225', 'BDBM50013726', 'AKOS040733891', 'MS-30691', 'HY-114263', 'CS-0080837', 'NXT629', 'NXT629', '1454925-59-7']	609.277361	6.261010000000007	both	mcebio	pluskal_mce_1D1_F4_id
VXLAKHWYGRKCGI-UHFFFAOYSA-N	VXLAKHWYGRKCGI	CN1CCN(Cc2ccc(NC(=O)c3c(Nc4c5cc[nH]c5ncn4)cn[nH]3)cc2)CC1	CN1CCN(Cc2ccc(NC(=O)c3c(Nc4c5cc[nH]c5ncn4)cn[nH]3)cc2)CC1	FN-1501	['FN-1501', '1429515-59-2', '6MC966B505', 'N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide', 'CHEMBL4077071', 'UNII-6MC966B505', '4-((7H-Pyrrolo (2,3-d)pyrimidin-4-yl)amino)-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrazole-3-carboxamide', 'SCHEMBL24336618', 'SCHEMBL24668631', 'TQR1001', 'BDBM50270304', 'NSC781143', 'AKOS040741757', 'NSC-781143', '4-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrazole-5-carboxamide', 'MS-27684', 'HY-111361', 'CS-0039834', 'FN-1501', 'FN-1501', '1429515-59-2']	431.218206	0.7446300000000009	both	mcebio	pluskal_mce_1D1_F4_id
DRCMAZOSEIMCHM-UHFFFAOYSA-N	DRCMAZOSEIMCHM	Oc1c(O)cc2CN(C(=S)NCCc3ccc(Cl)cc3)CCCc2c1	Oc1c(O)cc2CN(C(=S)NCCc3ccc(Cl)cc3)CCCc2c1	capsazepine	['capsazepine', '138977-28-3', 'N-[2-(4-Chlorophenyl)ethyl]-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide', 'capsazepin', 'N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide', 'MFCD00153778', 'CHEMBL391997', 'LFW48MY844', 'ST50826300', 'CHEBI:70773', '2H-2-Benzazepine-2-carbothioamide, N-[2-(4-chlorophenyl)ethyl]-1,3,4,5-tetrahydro-7,8-dihydroxy-', 'N-(4-chlorophenethyl)-7,8-dihydroxy-4,5-dihydro-1H-benzo[c]azepine-2(3H)-carbothioamide', 'N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide', '2-[2-(4-chlorophenyl)ethylamino-thiocarbonyl]-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-2-benzazepine', 'N-(2-[4-chlorophenyl]ethyl)-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide', 'N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-2-benzazepine-2-carbothioamide', 'SR-01000075437', 'capasazepine', 'C19H21ClN2O2S', 'UNII-LFW48MY844', 'Capasazepine?', 'N-(2-(4-chlorophenyl)ethyl)-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-Benzazepine-2-carbothioamide', 'Tocris-0464', 'Lopac-C-191', 'Lopac0_000373', 'BSPBio_001550', 'KBioGR_000270', 'KBioSS_000270', 'MLS002153524', 'SCHEMBL122421', 'GTPL2461', 'BDBM20284', 'EX-A7842E', 'KBio2_000270', 'KBio2_002838', 'KBio2_005406', 'KBio3_000539', 'KBio3_000540', 'DTXSID20160852', 'DRCMAZOSEIMCHM-UHFFFAOYSA-N', 'Bio1_000394', 'Bio1_000883', 'Bio1_001372', 'Bio2_000270', 'Bio2_000750', 'HMS1361N12', 'HMS1791N12', 'HMS1989N12', 'HMS2230F13', 'HMS3261K07', 'HMS3266C14', 'HMS3372M06', 'HMS3402N12', 'HMS3411O03', 'HMS3650G17', 'HMS3675O03', 'HMS3748G07', 'HMS3886D06', 'NK101', 'BCP12782', 'Tox21_500373', 'HB1040', 's8137', 'AKOS024458271', 'Capsazepine, >=98% (HPLC), solid', 'CCG-204468', 'CS-1572', 'LP00373', 'SDCCGSBI-0050361.P002', 'Capsazepine - CAS 138977-28-3', 'IDI1_034020', 'NCGC00015190-01', 'NCGC00015190-02', 'NCGC00015190-03', 'NCGC00015190-04', 'NCGC00015190-05', 'NCGC00015190-06', 'NCGC00015190-07', 'NCGC00015190-14', 'NCGC00024602-01', 'NCGC00024602-02', 'NCGC00024602-03', 'NCGC00024602-04', 'NCGC00261058-01', 'AS-74621', 'HY-15640', 'SMR001230854', 'C-191', 'EU-0100373', 'FT-0664232', '7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide', 'A857043', 'J-007205', 'Q5036336', 'SR-01000075437-1', 'SR-01000075437-3', 'SR-01000075437-7', 'BRD-K44849676-001-03-0', 'N-[2-(4-Chlorophenyl)ethyl]-1,3,4,5-tetrahydro-', '2-[[2-(4-Chlorophenyl)ethylamino]thiocarbonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7,8-diol', '6ET', 'C-120', 'N-(4-Chlorophenethyl)-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide', 'N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide.', 'capsazepine', 'Capsazepine', '138977-28-3']	376.101227	2.5276500000000004	both	mcebio	pluskal_mce_1D1_F4_id
JUVQLZBJFOGEEO-GOTSBHOMSA-N	JUVQLZBJFOGEEO	Cc1ncc(Cc2c3ccccc3c3ncn(C4CCCCC4O)c(=O)c3c2)cc1	Cc1ncc(Cc2c3ccccc3c3ncn([C@H]4CCCC[C@@H]4O)c(=O)c3c2)cc1	MK-7622	['MK-7622', '1227923-29-6', 'MK7622', 'M1 receptor modulator', '3-[(1S,2S)-2-Hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4(3H)-one', '57R7D1Q49R', '3-[(1S,2S)-2-HYDROXYCYCLOHEXYL]-6-[(6-METHYLPYRIDIN-3-YL)METHYL]BENZO[H]QUINAZOLIN-4-ONE', 'Benzo(H)quinazolin-4(3H)-one, 3-((1S,2S)-2-hydroxycyclohexyl)-6-((6-methyl-3-pyridinyl)methyl)-', '3-((1S,2S)-2-Hydroxycyclohexyl)-6-((6-methylpyridin-3-yl)methyl)benzo[h]quinazolin-4(3H)-one', 'UNII-57R7D1Q49R', '3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylpyridin-3-yl)methyl]benzo[h]quinazolin-4(3H)-one', 'MK 7622', 'SCHEMBL2399084', 'CHEMBL4078588', 'GTPL10712', 'EX-A804', 'JUVQLZBJFOGEEO-GOTSBHOMSA-N', 'BCP27739', 'MFCD22419022', 'AKOS028113668', 'CS-5442', 'DB12897', 'AS-35236', 'HY-15618', 'MK-7622?', 'M1 receptor modulatorM1 receptor modulator', 'NS00073100', 'J-690076', 'Q27261517', 'N-{3-[5-(2-Hydroxy-2-propanyl)-1,2,4-oxadiazol-3-yl]benzyl}-2-(2-pyridinyl)-5-pyrimidinecarboxamide', 'MK-7622', 'MK-7622', '1227923-29-6']	399.194677	4.198840000000003	positive	mcebio	pluskal_mce_1D1_F4_id
FMIVOPRNBGRDKP-UHFFFAOYSA-N	FMIVOPRNBGRDKP	Oc1ccccc1N=Cc1c(O)ccc2ccccc12	Oc1ccccc1N=Cc1c(O)ccc2ccccc12	HAMNO	['HAMNO', '138736-73-9', '894-93-9', 'NSC111847', '137320-35-5', '1-(((2-Hydroxyphenyl)imino)methyl)-2-naphthol', '2(1H)-Naphthalenone, 1-[[(2-hydroxyphenyl)amino]methylene]-', '1-(((2-Hydroxyphenyl)imino)methyl)naphthalen-2-ol', 'CID 6335338', '(1E)-1-[(2-hydroxyanilino)methylidene]naphthalen-2-one', '(E)-1-(((2-hydroxyphenyl)imino)methyl)naphthalen-2-ol', 'MLS000737724', 'NSC 111847', 'NSC-111847', '(1Z)-1-[(2-hydroxyanilino)methylidene]naphthalen-2-one', '1-[(E)-[(2-hydroxyphenyl)imino]methyl]naphthalen-2-ol', '1-[[(2-HYDROXYPHENYL)IMINO]METHYL]-2-NAPHTHOL', 'CID 5484356', '1-(((2-Hydroxyphenyl)amino)methylene)naphthalen-2(1H)-one', '1-[(2-hydroxyphenyl)iminomethyl]naphthalen-2-ol', '1-[(1E)-[(2-HYDROXYPHENYL)IMINO]METHYL]NAPHTHALEN-2-OL', 'EINECS 212-975-1', '1-(2-Hydroxyphenyliminomethyl)-2-naphthol', 'CBDivE_001328', 'SCHEMBL2029030', 'CHEMBL1984884', 'FMIVOPRNBGRDKP-WOJGMQOQSA-N', 'HAMNO (NSC111847)', 'DTXSID901233809', 'HMS2851M15', 'BCP28955', 'AKOS003616134', 'AKOS024333479', 'AKOS037515567', 'NCGC00246720-01', 'BS-47360', 'SMR000528517', 'HY-111285', 'CS-0034826', 'NS00040831', 'E85104', '1-[(2-hydroxyphenylimino)-methyl]naphthalen-2-ol', '1-[[(2-Hydroxyphenyl)imino]methyl]-2-naphthalenol', '2-naphthalenol, 1-[[(2-hydroxyphenyl)imino]methyl]-', 'F0827-0108', '1-((2-Hydroxyphenylamino)methylene)naphthalen-2(1H)-one', '2-Naphthalenol,1-[[(2-hydroxyphenyl)imino]methyl]-', 'DS-004293', 'J3.554.577H', '1-[(E)-[(2-Hydroxyphenyl)imino]methyl]-2-naphthol', 'HAMNO', 'HAMNO', '138736-73-9']	263.094629	2.2130399999999995	positive	mcebio	pluskal_mce_1D1_F4_id
JYOLPDWVAMBMQN-UBIAKTOFSA-N	JYOLPDWVAMBMQN	COc1c(OC)cc(C=C2CN(C)CC(=Cc3c[nH]c4ccccc34)C2=O)cc1	COc1c(OC)cc(/C=C2\CN(C)C/C(=C\c3c[nH]c4ccccc34)C2=O)cc1	CA-5f	['CA-5f', '1370032-19-1', '(E)-3-((1H-Indol-3-yl)methylene)-5-((E)-3,4-dimethoxybenzylidene)-1-methylpiperidin-4-one', '(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(1H-indol-3-ylmethylidene)-1-methylpiperidin-4-one', 'BCP30170', 'EX-A3636', 'VEC03219', 'MFCD31813689', 'AKOS037515650', 'BS-15311', 'HY-112698', 'CS-0062820', 'CA 5f;CA5f;(3E,5E)-3-(3,4-dimethoxybenzylidene)-5-[(1H-indol-3-yl)methylene]-1-methylpiperidin-4-one', 'CA-5f', 'CA-5f', '1370032-19-1']	388.178693	2.703940000000001	both	mcebio	pluskal_mce_1D1_F4_id
SJVMWLJNHPHNPT-UHFFFAOYSA-N	SJVMWLJNHPHNPT	O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1ccccc1	O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1ccccc1	6266-66-6	['6266-66-6', 'PEO-IAA', '2-(1H-Indol-3-yl)-4-oxo-4-phenylbutanoic acid', '2-indol-3-yl-4-oxo-4-phenylbutanoic acid', '2-(1H-Indol-3-yl)-4-oxo-4-phenyl-butyric acid', 'MLS000716512', 'SMR000278029', 'NSC36840', 'Opera_ID_1008', 'Oprea1_085797', 'Oprea1_800638', 'CHEMBL1488848', 'SCHEMBL15747704', 'DTXSID40284342', 'SJVMWLJNHPHNPT-UHFFFAOYSA-N', 'HMS1619N05', 'HMS2637H09', 'HMS3362I06', 'BCP32692', 'EX-A4153', 'MFCD00170195', 'NSC-36840', 's6788', 'AKOS000300600', 'AKOS016340265', 'CCG-121924', 'MS-6212', 'HY-112730', 'CS-0062993', 'FT-0636051', 'Butanoic acid, 4-oxo-2-(3-indolyl)-4-phenyl-', 'A833915', 'SR-01000326238', '2-(1H-Indol-3-yl)-4-oxo-4-phenylbutanoic acid #', 'SR-01000326238-1', 'alpha-(2-oxo-2-phenylethyl)-1h-indole-3-acetic acid', '2-indol-3-yl-4-oxo-4-phenylbutanoic acid, AldrichCPR', '1H-Indole-3-acetic acid, .alpha.-(2-oxo-2-phenylethyl)-', '2-Inodl-3-yl-4-oxo-4-phenylbutanoic acid', 'STK975951', 'DB-054240', '6266-66-6', 'PEO-IAA', '6266-66-6']	293.105193	3.071260000000001	missing	mcebio	pluskal_mce_1D1_F4_id
LDCYHYVNYRUUOL-NSOVKSMOSA-N	LDCYHYVNYRUUOL	O=C(CCC(NC(=O)OCc1ccccc1)C(=O)O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1	O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1	MC3482	['MC3482', '(2S)-5-[[(5S)-6-Anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid', 'CHEMBL5208157', 'GLXC-25977', 'AKOS040733682', 'MC-3482', 'MS-30762', 'CID 134694957', 'HY-112587', 'CS-0047672', 'MC3482', 'MC3482', None]	618.268964	3.8763700000000014	both	mcebio	pluskal_mce_1D1_F4_id
HNYBTVKYLVLWCB-UHFFFAOYSA-N	HNYBTVKYLVLWCB	COc1cc2nccc(-c3cc(C)c(O)cc3)c2cc1	COc1cc2nccc(-c3cc(C)c(O)cc3)c2cc1	2165340-32-7	['2165340-32-7', 'CU-CPT-9a', '4-(7-methoxyquinolin-4-yl)-2-methylphenol', '2-Methyl-4-(7-methoxy-4-quinolinyl)phenol', 'CU CPT 9a', 'CHEMBL4790706', '4-(7-methoxyquinolin-4-yl)-2-methyl-phenol', 'CU-CPT9a', '4-(7-Methoxy-4-quinolinyl)-2-methylphenol', 'SCHEMBL23496982', 'DTXSID301336685', 'AMY16836', 'BCP29122', 'EX-A3051', 'BDBM50552139', 's9730', 'AKOS037649077', 'AC-36561', 'BS-16510', 'SY235752', 'HY-112667', 'CS-0059157', '2-Methyl-4-(7-methoxyl-4-quinolinyl)-phenol', 'A903450', '7VC', 'CU-CPT-9b', '4-(7-methoxy-1H-quinolin-4-ylidene)-2-methylcyclohexa-2,5-dien-1-one', '2165340-32-7', 'CU-CPT-9a', '2165340-32-7']	265.110279	2.13645	positive	mcebio	pluskal_mce_1D1_F4_id
ZUMNJDGBYXHASJ-UHFFFAOYSA-N	ZUMNJDGBYXHASJ	CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cc(S(C)(=O)=O)ccc2)cc1	CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cc(S(C)(=O)=O)ccc2)cc1	Rovazolac	"['Rovazolac', '1454288-88-0', 'Rovazolac [INN]', 'ALX-101', 'W51K389XIL', '(trifluoromethyl)-1H-pyrazol-1-yl}acetate', 'ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate', ""ethyl {5-[3'-(methanesulfonyl)[1,1'-biphenyl]-4-yl]-3-"", ""ethyl 2-(5-(3'-(methylsulfonyl)biphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate"", ""Ethyl 2-[5-[3'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate"", 'UNII-W51K389XIL', 'GTPL9625', 'CHEMBL4297218', 'SCHEMBL15242823', 'DTXSID801122584', 'AKOS040742578', 'example 36 [WO2013130892]', 'MS-28220', 'HY-109073', 'A-110', 'CS-0033536', ""1H-PYRAZOLE-1-ACETIC ACID, 5-(3'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)-3-(TRIFLUOROMETHYL)-, ETHYL ESTER"", ""ETHYL (5-(3'-(METHANESULFONYL)(1,1'-BIPHENYL)-4-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)ACETATE"", ""Ethyl 2-(5-(3'-(methylsulfonyl)-(1,1'-biphenyl)-4-yl)-3-(trifluoromethyl)-1hpyrazol-1-yl)acetate"", ""ethyl 2-(5-(3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate"", 'Rovazolac', 'Rovazolac', '1454288-88-0']"	452.101763	3.279740000000002	negative	mcebio	pluskal_mce_1D1_F5_id
KVCQTKNUUQOELD-UHFFFAOYSA-N	KVCQTKNUUQOELD	Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1c(F)c(Cl)ccc1)ncc2	Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1c(F)c(Cl)ccc1)ncc2	Belvarafenib	['Belvarafenib', '1446113-23-0', '31M3WLJ3KG', '4-Amino-N-(1-((3-chloro-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide', 'GDC-5573', '4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide', 'HM95573', '4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide', '4-AMINO-N-(1-((3-CHLORO-2-FLUOROPHENYL)AMINO)-6-METHYLISOQUINOLIN-5-YL)THIENO(3,2-D)PYRIMIDINE-7-CARBOXAMIDE', '4-Amino-N-[1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide', 'BELVARAFENIB [INN]', 'UNII-31M3WLJ3KG', 'BELVARAFENIB [WHO-DD]', 'CHEMBL3977543', 'SCHEMBL15066408', 'GTPL11544', 'BDBM185591', 'BCP31233', 'EX-A3061', 'WHC11323', 'MFCD31731098', 's8853', 'AKOS037648828', 'AC-36878', 'BS-15746', 'SY287864', 'Example 116 [WO2013100632A1]', 'HY-109080', 'CS-0039257', 'D81081', 'Belvarafenib(GDC5573, HM95573, RG6185)', 'A930123', 'US9156852, 116', '4-Amino-N-(1-(3-chloro-2-fluorophenylamino)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide', 'THIENO(3,2-D)PYRIMIDINE-7-CARBOXAMIDE, 4-AMINO-N-(1-((3-CHLORO-2-FLUOROPHENYL)AMINO)-6-METHYL-5-ISOQUINOLINYL)-', 'V1Y', 'HM95573; GDC-5573; RG6185', 'Belvarafenib', 'Belvarafenib', '1446113-23-0']	478.077886	3.429820000000001	both	mcebio	pluskal_mce_1D1_F5_id
VZWFUUUUCXTDJT-UHFFFAOYSA-N	VZWFUUUUCXTDJT	Fc1cc(COc2c3c(Nc4cnccc4)noc3ccc2)c(Cl)cc1	Fc1cc(COc2c3c(Nc4cnccc4)noc3ccc2)c(Cl)cc1	SMS2-IN-2	['SMS2-IN-2', '2241838-28-6', 'CHEMBL4204352', '4-((2-chloro-5-fluorobenzyl)oxy)-N-(pyridin-3-yl)benzo[d]isoxazol-3-amine', '4-[(2-chloro-5-fluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine', 'SMS2 inhibitors', 'SCHEMBL21267084', 'GTPL10054', 'TQP0935', 'BDBM50458921', 'AKOS040759099', 'sphingomyelin synthase 2 inhibitor 15w', 'compound 15w [PMID: 30074791]', 'MS-25943', 'HY-112713', 'CS-0062831', '4-[(2-chloro-5-fluorophenyl)methoxy]-N-(pyridin-3-yl)-1,2-benzoxazol-3-amine', 'SMS2-IN-2', 'SMS2-IN-2', '2241838-28-6']	369.068033	3.631140000000002	positive	mcebio	pluskal_mce_1D1_F5_id
YZZVIKDAOTXDEB-JTQLQIEISA-N	YZZVIKDAOTXDEB	NCc1c[nH]c(=S)n1C1CCc2c(cc(F)cc2F)C1	NCc1c[nH]c(=S)n1[C@H]1CCc2c(cc(F)cc2F)C1	Nepicastat	['Nepicastat', '173997-05-2', 'SYN117', 'Nepicastat [INN]', 'SYN-117', '4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione', '(S)-5-(AMINOMETHYL)-1-(5,7-DIFLUORO-1,2,3,4-TETRAHYDRO-NAPHTHALEN-2-YL)-1H-IMIDAZOLE-2(3H)-THIONE', 'VPG12K4540', '5-(Aminomethyl)-1-((S)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthyl)-4-imidazoline-2-thione', 'RS-25560-197', '(S)-5-aminomethyl-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazole-2-thione', '2H-Imidazole-2-thione, 5-(aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl]-1,3-dihydro-', '(S)-5-(Aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2(3H)-thione', 'nepicastatum', 'UNII-VPG12K4540', 'SCHEMBL662220', 'GTPL6630', 'CHEMBL1188395', 'DTXSID80169740', 'CHEBI:139334', 'YZZVIKDAOTXDEB-JTQLQIEISA-N', 'BCP05303', 'AKOS016001464', 'BCP9000983', 'CS-0515', 'DB12979', 'NCGC00346651-01', 'NCGC00346651-09', '(S)-5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydro-2H-imidazole-2-thione', 'AC-27759', 'HY-13289', 'NS00069610', 'SYN117;RS-25560-197', 'Q6593941', '(S)-5-(AMINOMETHYL)-1-(5,7-DIFLUORO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENYL)-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE', '2H-Imidazole-2-thione,5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl)-1,3-dihydro-,(S)-', '5-(aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-dihydro-2H-imidazole-2-thione', '5-(aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3H-imidazole-2-thione', 'RS-25560', '2H-Imidazole-2-thione,5-(aminomethyl)-1- (5,7-difluoro-1,2,3,4-tetrahydro-2- naphthalenyl)-1,3-dihydro-,(S)-', '170151-24-3', 'Nepicastat (hydrochloride)', 'Nepicastat hydrochloride', 'Nepicastat HCl', '(S)-5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2(3H)-thione hydrochloride', 'Nepicastat hydrochloride anhydrous', 'Nepicastat (SYN-117) HCl', 'Nepicastat HCl (SYN-117)', '3WK068D17I', '(S)-5-(AMINOMETHYL)-1-(5,7-DIFLUORO-1,2,3,4-TETRAHYDRONAPHTHALEN-2-YL)-1H-IMIDAZOLE-2(3H)-THIONE HCL', '170151-24-3 (HCl)', 'C14H16ClF2N3S', 'UNII-3WK068D17I', 'SYN-117 hydrochloride', 'Nepicastat  hydrochloride', 'MLS006011142', 'CHEMBL536282', 'SCHEMBL1230129', 'SCHEMBL3418494', 'DTXSID00168811', 'RS-25560-197 hydrochloride', 'BCP06517', 'EX-A2109', 'HY-13289A', 'MFCD00954638', 'AKOS016007825', 'CCG-267825', 'CS-3559', 'AC-28400', 'AS-58425', 'SMR004702919', 'Nepicastat hydrochloride, >=95% (HPLC)', 'S2695', 'Nepicastat hydrochloride; SYN-117 hydrochloride', 'J-010601', 'Q27258141', '(S)-1-(5,7-Difluoro-1,2,3,4-tetrahydronaphth-2-yl)-5-aminomethyl-2,3-dihydro-2-thioxo-1H-imidazole hydrochloride', '(S)-5-(AMINOMETHYL)-1-(5,7-DIFLUORO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENYL)-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE MONOHYDROCHLORIDE', '(S)-5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydro-2H-imidazole-2-thione hydrochloride', '(S)-5-aminomethyl-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazole-2-thione hydrochloride', '2H-IMIDAZOLE-2-THIONE, 5-(AMINOMETHYL)-1-((2S)-5,7-DIFLUORO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENYL)-1,3-DIHYDRO-, HYDROCHLORIDE (1:1)', '4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride', '5-(Aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl]-1,3-dihydro-2H-imidazole-2-thione hydrochloride', '5-(aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1H-imidazole-2-thione hydrochloride', 'SYN-117 hydrochloride; RS-25560-197 hydrochloride', 'Nepicastat', 'Nepicastat (hydrochloride)', '170151-24-3']	295.095475	2.848460000000001	positive	mcebio	pluskal_mce_1D1_F5_id
YGKNVAAMULVFNN-HKBQPEDESA-N	YGKNVAAMULVFNN	Cc1cc(COc2ccccc2CN(CCC(N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1	Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1	V-9302	['V-9302', '1855871-76-9', '(S)-2-amino-4-(bis(2-((3-methylbenzyl)oxy)benzyl)amino)butanoic acid', '(2S)-2-amino-4-[bis[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]-butanoic acid', 'CHEMBL3754053', '(2S)-2-amino-4-[bis[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid', '(2S)-2-amino-4-[bis({2-[(3-methylphenyl)methoxy]phenyl}methyl)amino]butanoic acid', '(S)-2-Amino-4-(bis(2-((3- methylbenzyl)oxy)benzyl)amino)butanoic acid', 'SCHEMBL26092192', 'EX-A2965', 'BDBM50140122', 's8818', 'ZB1562', 'AKOS040758738', '(S)-2-Amino-4-(bis(2-((3-', 'AC-35594', 'AS-84793', 'methylbenzyl)oxy)benzyl)amino)butanoic acid', 'HY-112683', 'CS-0062616', 'V9302', 'V 9302', 'A936430', 'EC-000.2516', 'V-9302', 'V-9302', '1855871-76-9']	538.283158	5.012560000000003	positive	mcebio	pluskal_mce_1D1_F5_id
AKUGRXRLHCCENI-VOTSOKGWSA-N	AKUGRXRLHCCENI	CCN(CC)C(=O)COC(=O)C=CC(=O)OC	CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC	Tepilamide fumarate	['Tepilamide fumarate', '1208229-58-6', 'XP23829', 'KOS9TZ09CM', 'Tepilamide fumarate [USAN]', 'XP-23829', 'UNII-KOS9TZ09CM', 'PPC-06', '4-O-[2-(diethylamino)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate', '2-(Diethylamino)-2-oxoethyl and methyl (2E)-but-2-enedioate', '2-Butenedioic acid (2E)-, 1-(2-(diethylamino)-2-oxoethyl) 4-methyl ester', 'GTPL9770', 'SCHEMBL2609690', 'CHEMBL3989961', 'SCHEMBL15512161', 'Tepilamide fumarate (USAN/INN)', 'TEPILAMIDE FUMARATE [INN]', 'AKUGRXRLHCCENI-VOTSOKGWSA-N', 'TEPILAMIDE FUMARATE [WHO-DD]', 'AKOS040742707', 'MS-23440', 'XP 23829', 'XP-23829XP-23829', 'HY-109105', 'CS-0039737', 'D11335', 'F82207', '(N,N-Diethylcarbamoyl)methyl methyl (2E)but-2-ene-1,4-dioate', '(N,N-Diethylcarbamoyl)methyl methyl(2E)but-2-ene-1,4-dioate', '(N,N-DIETHYLCARBAMOYL)METHYL METHYL (2E)-BUT-2-ENE-1,4-DIOATE', 'Tepilamide fumarate', 'Tepilamide fumarate', '1208229-58-6']	243.110673	0.1271999999999997	positive	mcebio	pluskal_mce_1D1_F5_id
QEBYISWYMFIXOZ-INIZCTEOSA-N	QEBYISWYMFIXOZ	O=C(O)c1cnc(C(=O)NC(c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1	O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1	AMG-333	['AMG-333', '1416799-28-4', 'AMG 333', 'CHEMBL4241349', '(S)-6-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)nicotinic Acid', '6-[[(S)-(3-fluoropyridin-2-yl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid', 'SCHEMBL14332808', 'DTXSID701336744', 'EX-A4864', 'BDBM50463850', 's6638', 'AKOS037648724', '6-[[[(S)-(3-Fluoro-2-pyridinyl)[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]amino]carbonyl]-3-pyridinecarboxylic acid', 'BS-15357', 'HY-112703', 'CS-0062825', 'N17022', 'AMG-333', 'AMG 333', '1416799-28-4']	453.074797	3.189750000000002	both	mcebio	pluskal_mce_1D1_F5_id
UNAZAADNBYXMIV-UHFFFAOYSA-N	UNAZAADNBYXMIV	CCNC1(C(N)=O)CCN(c2c3nc(-c4ccccc4Cl)n(-c4ccc(Cl)cc4)c3ncn2)CC1	CCNC1(C(N)=O)CCN(c2c3nc(-c4ccccc4Cl)n(-c4ccc(Cl)cc4)c3ncn2)CC1	otenabant	['otenabant', '686344-29-6', 'CP-945598', 'CP-945,598', 'Otenabant free base', 'CP945598', 'CP 945598', '1-(8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl)-4-(ethylamino)piperidine-4-carboxamide', 'J8211Y53EF', '686344-29-6 (free base)', 'Otenabant (CP-945598 free base)', '1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide', '1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide', 'Otenabant [USAN]', 'Otenabant [USAN:INN]', 'UNII-J8211Y53EF', '1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide', 'OTENABANT [INN]', 'Otenabant (USAN/INN)', 'OTENABANT [WHO-DD]', 'CHEMBL562668', 'GTPL9232', 'SCHEMBL1622757', 'BDBM27337', 'DTXSID20988316', 'EX-A466', 'UNAZAADNBYXMIV-UHFFFAOYSA-N', 'BCP07507', 'MFCD11973672', 'AKOS030526880', 'CS-1279', 'DB11745', 'SB22996', 'NCGC00351601-07', 'AS-56103', 'HY-10871', 'FT-0746001', 'NS00069643', 'CP-945598-01', 'D09362', 'Q7108517', 'BRD-K09090949-001-01-9', '1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-ethylaminopiperidine-4-carboxamide', '1-(8-(2-CHLOROPHENYL)-9-(4-CHLOROPHENYL)-9H-PURIN-6-YL)-4-(ETHYLAMINO)PIPERIDINE-4- CARBOXAMIDE', '1-[9-(4-chloro-phenyl)-8-(2-chloro-phenyl)-9H-purin-6-yl]-4-ethylamino-piperidine-4-carboxylic acid amide', '1-[9-(4-Chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl]- 4-ethylaminopiperidine-4-carboxylic Acid Amide', '1-[9-(4-Chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl]-4-ethylaminopiperidine-4-carboxylic Acid Amide', '4-PIPERIDINECARBOXAMIDE, 1-(8-(2-CHLOROPHENYL)-9-(4-CHLOROPHENYL)-9H-PURIN-6-YL)-4- (ETHYLAMINO)-', '4-Piperidinecarboxamide, 1-(8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl)-4-(ethylamino)-', 'Otenabant (CP-945,598)', 'DA-41692', 'otenabant', 'Otenabant', '686344-29-6']	509.149764	2.844040000000001	both	mcebio	pluskal_mce_1D1_F5_id
UNRHXEPDKXPRTM-UHFFFAOYSA-N	UNRHXEPDKXPRTM	CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1	CCN1CCCC1CNC(=O)c1c(OC)ccc(S(=O)(=O)CC)c1	Sultopride	['Sultopride', '53583-79-2', 'Barnetil', 'Topral', 'LIN 1418', 'Sultopridum [INN-Latin]', 'LIN-1418', 'AA0G3TW31W', 'CHEBI:9356', 'N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide', 'Sultopride (INN)', 'Barnotil', 'Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxy-', 'SULTOPRIDE [INN]', 'Sultopridum', 'Sultroprida', 'Sultopride [INN:DCF]', 'N-((1-ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide', 'Sultroprida [INN-Spanish]', '(+/-)-Sultopride', 'NCGC00185771-01', 'EINECS 258-641-9', 'UNII-AA0G3TW31W', 'BRN 0494772', 'SULTOPRIDE [MI]', 'SULTOPRIDE [WHO-DD]', '5-22-08-00103 (Beilstein Handbook Reference)', 'SCHEMBL149197', 'CHEMBL277945', 'DTXSID9023627', 'BDBM86720', 'UNRHXEPDKXPRTM-UHFFFAOYSA-N', 'NSC_5357', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide', 'PDSP1_001575', 'PDSP2_001559', 'AKOS024255726', 'o-ANISAMIDE, N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-5-(ETHYLSULFONYL)-', 'DB13273', 'KS-5337', 'HY-42849', 'CAS_53583-79-2', 'CS-0040602', 'FT-0725190', 'NS00009087', 'D08549', 'Rac-ethylenebis(1-indenyl)dimethylzirconium(IV)', 'EN300-18563734', 'L001065', 'Q4445779', '5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide', '(+/-)-N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-5-(ETHYLSULFONYL)-2-METHOXYBENZAMIDE', 'N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-5-(ETHYLSULFONYL)-2-METHOXYBENZAMIDE', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-(methyloxy)benzamide', 'DB-071706', '23694-17-9', 'Sultopride hydrochloride', 'Sultopride HCl', 'N-((1-Ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide hydrochloride', 'SultoprideHCl', 'LIN-1418 hydrochloride', 'Sultopride hydrochloride [JAN]', 'DTXSID0049070', '8Q6926T32J', '55619-22-2', 'N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulphonyl)-2-methoxybenzamide hydrochloride', 'Benzamide, N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxy-, hydrochloride (1:1)', 'Sultopride hydrochloride (JAN)', 'DTXCID1028996', 'CAS-23694-17-9', 'UNII-8Q6926T32J', 'N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide hydrochloride', 'Barnetil (TN)', 'BENZAMIDE, N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-5-(ETHYLSULFONYL)-2-METHOXY-, HYDROCHLORIDE (1:1)', 'N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-5-(ETHYLSULFONYL)-2-METHOXYBENZAMIDE HYDROCHLORIDE', 'EINECS 245-829-0', 'NCGC00184999-01', 'Sultopride monohydrochloride', 'SCHEMBL1417863', 'CHEMBL3182384', 'EX-A3336', 'Tox21_113625', 'Tox21_113626', 'HY-42849A', 'SULTOPRIDE HYDROCHLORIDE [MI]', 'AKOS016010186', 'AC-4565', 'SULTOPRIDE HYDROCHLORIDE [WHO-DD]', 'AS-16926', 'CS-0040603', 'FT-0659859', 'D02208', 'A816850', 'Sultopride hydrochloride (LIN-1418 hydrochloride)', 'J-015185', 'Q27270888', 'N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulphonyl)-2-methoxybenzamide monohydrochloride', 'N-(1-ETHYL-2-PYRROLIDINYLMETHYL)-2-METHOXY-5-(ETHYLSULFONYL)BENZAMIDE HYDROCHLORIDE', 'N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide Monohydrochloride', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide; hydron; chloride', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydrochloride', 'BENZAMIDE, N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-5-(ETHYLSULFONYL)-2-METHOXY-, MONOHYDROCHLORIDE', 'O-ANISAMIDE, N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-5-(ETHYLSULFONYL)-, MONOHYDROCHLORIDE', 'Sultopride', 'Sultopride hydrochloride', '23694-17-9']	354.161328	1.07777	positive	mcebio	pluskal_mce_1D1_F5_id
HMYJLVDKPJHJCF-UHFFFAOYSA-N	HMYJLVDKPJHJCF	COc1c(OC)cc2c(c1)CCNC2C	COc1c(OC)cc2c(c1)CCNC2C	Salsolidine	['Salsolidine', '5784-74-7', '6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline', '6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydro-isoquinoline', '1,2,3,4-Tetrahydro-6,7-dimethoxy-1-methylisoquinoline', 'ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-METHYL-', '38520-68-2', 'N-Norcarnegine', '1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl-isoquinolin', '(+-)-Salsolidine', 'SR-01000842149', '(+)-Salsolidine', '1-Methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline', 'Spectrum_001738', 'SpecPlus_000608', 'Prestwick0_000532', 'Prestwick1_000532', 'Prestwick2_000532', 'Prestwick3_000532', 'Spectrum2_001626', 'Spectrum3_001612', 'Spectrum4_001664', 'Spectrum5_000567', 'Oprea1_776800', 'Oprea1_807785', 'BSPBio_000543', 'BSPBio_003243', 'KBioGR_002187', 'KBioSS_002218', 'DivK1c_006704', 'SCHEMBL177753', 'SPECTRUM1504022', 'SPBio_001691', 'SPBio_002464', 'BPBio1_000599', 'CHEMBL320193', 'MEGxp0_001951', 'ACon1_002118', 'CHEBI:94438', 'KBio1_001648', 'KBio2_002218', 'KBio2_004786', 'KBio2_007354', 'KBio3_002463', 'DTXSID20959384', '(+/-)-Salsolidine (>90%)', 'HMS3561J09', 'CCG-38746', 'MFCD00694774', 'AKOS000268900', 'AKOS016038394', 'SB37767', 'SDCCGMLS-0066785.P001', 'NCGC00017169-02', 'NCGC00017169-03', 'NCGC00017169-04', 'NCGC00095670-01', 'NCGC00095670-02', 'NCGC00095670-03', 'HY-22385', 'MS-23136', 'AB00052924', 'BB 0253136', 'CS-0042225', 'FT-0635850', 'NS00094123', 'E78563', 'EN300-186699', '2-BROMO-3-FLUOROPHENYLN,N-DIETHYLCARBAMATE', 'A831633', 'SR-01000842149-3', 'SR-01000842149-4', 'BRD-A75140635-001-03-8', 'BRD-A75140635-003-03-4', 'Q27166300', '1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl-isoquinoline', '6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline #', 'Isoquinoline,1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl', 'DB-053116', '1-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1H-benzimidazole', 'Salsolidine', 'Salsolidine', '5784-74-7']	207.125929	0.8762599999999998	positive	mcebio	pluskal_mce_1D1_F5_id
LHNIIDJUOCFXAP-UHFFFAOYSA-N	LHNIIDJUOCFXAP	CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1	CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1	957054-30-7	['957054-30-7', 'GDC-0941', 'PICTILISIB', 'Pictrelisib', 'GDC0941', '4-(2-(1H-Indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-4-yl)morpholine', 'GDC 0941', '2-(1H-Indazol-4-yl)-6-(4-methanesulfonylpiperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine', 'GDC-0941 (Pictilisib)', 'Pictilisib (GDC-0941)', 'GDC0941(Pictilisib)', 'ICY00EMP8P', 'CHEBI:65326', 'CDC-0941', '957054-30-7 (free base)', 'Pictilisib (USAN)', 'RG7321', '2-(1H-Indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidine', '4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine', 'PICTILISIB [USAN]', '2-(1H-indazol-4-yl)-6-((4-(methanesulfonyl)piperazin-1-yl)methyl)-4-(morpholin-4-yl)thieno(3,2-d)pyrimidine', '2-(1H-Indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine', '4-(2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno(3,2-d)pyrimidin-4-yl)morpholine', 'Thieno[3,2-d]pyrimidine, 2-(1H-indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)-', '2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine', '2-(1h-Indazol-4-Yl)-6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Yl-Thieno[3,2-D]pyrimidine', 'GD9', 'Thieno(3,2-d)pyrimidine, 2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)-1-piperazinyl]methyl)-4-(4-morpholinyl)-', 'RG-7321', '957054-50-1', 'Pictilisib [USAN:INN]', 'UNII-ICY00EMP8P', 'C23H27N7O3S2', 'THIENO(3,2-D)PYRIMIDINE, 2-(1H-INDAZOL-4-YL)-6-((4-(METHYLSULFONYL)-1-PIPERAZINYL)METHYL)-4-(4-MORPHOLINYL)-', 'Kinome_3719', 'PICTILISIB [MI]', 'PICTILISIB [INN]', 'Pictilisib; GDC-0941', 'PICTILISIB [WHO-DD]', 'MLS006010057', 'SCHEMBL190812', 'CHEMBL521851', 'GTPL5682', 'BDBM25028', 'DTXSID40241930', 'EX-A167', 'LHNIIDJUOCFXAP-UHFFFAOYSA-N', 'HMS2043A16', 'HMS3244H06', 'HMS3244H10', 'HMS3244H14', 'HMS3265I05', 'HMS3265I06', 'HMS3265J05', 'HMS3265J06', 'HMS3654K13', 'HMS3744A19', 'BCP01714', 'EX-A1536', 'GNE 0941', 'MFCD11616196', 'NSC755385', 'NSC800852', 's1065', 'AKOS015966503', 'BCP9000715', 'CCG-264801', 'CS-0081', 'DB11663', 'NSC-755385', 'NSC-800852', 'SB19941', 'NCGC00187482-01', 'NCGC00187482-03', 'NCGC00187482-10', 'AC-32623', 'AS-19377', 'HY-50094', 'SMR004701219', 'FT-0696889', 'NS00071518', 'SW202556-4', 'D10189', 'A845396', 'J-513238', 'BRD-K52911425-001-02-3', 'Q27088388', '2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidine', '4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine', '4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonyl-1-piperazinyl)methyl]-4-thieno[3,2-d]pyrimidinyl]morpholine', 'EC-000.2335', 'Thieno[3,2-d]pyrimidine,2-(1H-indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)-', '957054-30-7', 'Pictilisib', '957054-30-7']	513.16168	0.4762200000000017	positive	mcebio	pluskal_mce_1D1_F6_id
XRZYELWZLNAXGE-KPKJPENVSA-N	XRZYELWZLNAXGE	CC(C)(C)c1cc(C=C(C#N)C(N)=S)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O	Tyrphostin AG 879	['Tyrphostin AG 879', '148741-30-4', 'AG 879', 'AG-879', 'AG879', 'alpha-Cyano-(3,5-di-t-butyl-4-hydroxy)thiocinnamide', 'Tyrphostin Ag-879', '(2E)-2-cyano-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enethioamide', '(E)-2-cyano-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enethioamide', '2-Propenethioamide, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-cyano-, (E)-', '2-CYANO-3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROP-2-ENETHIOAMIDE', '2-Propenethioamide, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-, (2E)-', 'TyrphostinAG879', 'tyrphostin AG879', 'tyrphostin-AG-879', 'BiomolKI_000028', 'Lopac-T-2067', 'BiomolKI2_000036', 'Lopac0_001175', 'BMK1-D4', 'BSPBio_001398', 'SCHEMBL607701', 'SCHEMBL607703', 'CHEMBL539947', 'GTPL4863', 'SCHEMBL3731617', 'Tyrphostin AG 879;AG 879', 'BCBcMAP01_000075', 'CHEBI:93041', 'DTXSID801017139', 'HMS1361F20', 'HMS1791F20', 'HMS1989F20', 'HMS3263L11', 'HMS3402F20', 'BCP08354', 'CS-D0050', 'EX-A1893', 'Tyrphostin AG 879 (AG 879)', 'Tox21_501175', 'BDBM50468261', 'EI-258', 'MFCD00236450', 's2816', 'AKOS024256594', 'CCG-100632', 'LP01175', 'SDCCGSBI-0051142.P002', 'Tyrphostin AG 879, 99% (HPLC)', '2-Propenethioamide,3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-, (2E)-', 'IDI1_033868', 'NCGC00016007-01', 'NCGC00016007-02', 'NCGC00016007-03', 'NCGC00016007-04', 'NCGC00016007-05', 'NCGC00016007-06', 'NCGC00016007-07', 'NCGC00016007-12', 'NCGC00094432-01', 'NCGC00094432-02', 'NCGC00094432-03', 'NCGC00094432-04', 'NCGC00094432-05', 'NCGC00261860-01', 'AC-33024', 'AS-73877', 'HY-20878', 'EU-0101175', 'SW219152-1', 'T3696', 'T 2067', 'SR-01000076151', 'A1-01966', 'SR-01000076151-1', 'AG 879 - CAS 148741-30-4', 'BRD-K59469039-001-03-1', 'BRD-K59469039-001-04-9', 'Q27074342', '(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide', '(2E)-3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-2-propenethioamide', 'SU-0879', 'Tyrphostin AG 879', 'Tyrphostin AG 879', '148741-30-4']	316.160934	3.5537400000000026	both	mcebio	pluskal_mce_1D1_F6_id
HBBVCKCCQCQCTJ-UHFFFAOYSA-N	HBBVCKCCQCQCTJ	CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O	CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O	79558-09-1	['79558-09-1', 'L-165041', 'L-165,041', '2-(4-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid', 'L165041', '2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-propoxy)phenoxy)acetic acid', '2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid', 'C22H26O7', 'L 165041', 'Aceticacid, 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]-', '7RV682Z3FQ', 'CHEMBL153057', 'DTXSID6040745', '4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxyacetic acid', '{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid', '4-(3-(2-propyl-3-hydroxy-4-acetyl)phenoxy)propyloxyphenoxy acetic acid', '4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid', '2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]-acetic acid', 'SR-01000075922', 'HBBVCKCCQCQCTJ-UHFFFAOYSA-N', 'NCGC00015599-01', 'Lopac-L-2167', '4-[3-(2-Propyl-3-hydroxy-4-acetyl)phenoxy]propyloxyphenoxy-acetic acid', 'UNII-7RV682Z3FQ', 'Lopac0_000617', 'MLS002172459', 'GTPL2691', 'SCHEMBL2067483', 'DTXCID4020745', 'CHEBI:94812', 'HMS2234I08', 'HMS3261L16', 'HMS3369O13', 'HMS3750G17', 'BCP06752', 'EX-A3586', 'Tox21_302413', 'Tox21_500617', 'BDBM50085041', 'MFCD04974501', 'AKOS016004395', 'CCG-204706', 'CS-0826', 'DB08078', 'LP00617', 'SDCCGSBI-0050599.P002', 'NCGC00015599-02', 'NCGC00015599-03', 'NCGC00015599-04', 'NCGC00015599-05', 'NCGC00015599-11', 'NCGC00093991-01', 'NCGC00093991-02', 'NCGC00093991-03', 'NCGC00255669-01', 'NCGC00261302-01', 'AC-32622', 'HY-20019', 'SMR001254092', 'CAS-79558-09-1', 'EU-0100617', 'NS00069037', 'F95464', 'L 2167', 'L-165,041, >=98% (HPLC), powder', 'SR-01000075922-1', 'SR-01000075922-4', 'L-165041?', 'Q15708302', 'L-165,041 - CAS 79558-09-1', '{4-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-propoxy]-phenoxy}-acetic acid(L-165041)', 'Acetic acid, 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]-', '242149-08-2', 'L41', 'EC-000.2412', '79558-09-1', 'L-165041', '79558-09-1']	402.167853	1.89954	both	mcebio	pluskal_mce_1D1_F6_id
VYMDGNCVAMGZFE-UHFFFAOYSA-N	VYMDGNCVAMGZFE	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	phenylbutazone	"['phenylbutazone', '50-33-9', '4-Butyl-1,2-diphenylpyrazolidine-3,5-dione', 'Butapirazol', 'Butazolidin', 'Butadion', 'Diphenylbutazone', 'Butazolidine', 'Fenibutazona', 'Fenilbutazona', 'Fenylbutazon', 'Intrabutazone', 'Artrizin', 'Butacote', 'Butadiona', 'Diphebuzol', 'Ecobutazone', 'Fenibutol', 'Intrazone', 'Phebuzine', 'Azolid', 'Butoz', 'Buzon', 'Phenylbutazonum', 'Butapyrazole', 'Equipalazone', 'Flexazone', 'Bute', 'Alkabutazona', 'Butapirazole', 'Chembutazone', 'Mephabutazon', 'Mephabutazone', 'Praecirheumin', 'Scanbutazone', 'Alqoverin', 'Anpuzone', 'Anuspiramin', 'Arthrizon', 'Artrizone', 'Artropan', 'Azobutyl', 'Bunetzone', 'Butacompren', 'Butagesic', 'Butalgina', 'Butalidon', 'Butarecbon', 'Butartril', 'Butartrina', 'Butazina', 'Butazona', 'Butidiona', 'Butylpyrin', 'Buvetzone', 'Digibutina', 'Diossidone', 'Eributazone', 'Febuzina', 'Fenartil', 'Fenibutal', 'Fenibutasan', 'Fenilbutina', 'Fenilbutine', 'Fenilidina', 'Fenotone', 'Intalbut', 'Ipsoflame', 'Malgesic', 'Merizone', 'Nadazone', 'Nadozone', 'Novophenyl', 'Phebuzin', 'Phenbutazol', 'Phenopyrine', 'Phenylbutaz', 'Phenyzone', 'Pyrabutol', 'Pyrazolidin', 'Rectofasa', 'Reumasyl', 'Reumazin', 'Reumazol', 'Reumuzol', 'Reupolar', 'Robizone', 'Rubatone', 'Zolaphen', 'Alindor', 'Anerval', 'Antadol', 'Benzone', 'Betazed', 'Bizolin', 'Busone', 'Butaluy', 'Butone', 'Diozol', 'Elmedal', 'Lingel', 'Reudox', 'Reumune', 'Kadol', 'Reudo', 'Uzone', 'Butiwas-Simple', 'Neo-zoline', 'Phenyl-Mobuzon', 'Equi bute', 'Exrheudon N', 'Robizone-V', '4-Butyl-1,2-diphenyl-3,5-pyrazolidinedione', 'Robizon-V', 'Phenylbutazon', 'Butaphen', 'Shigrodin', 'Tevcodyne', 'Azdid', 'Ia-But', 'Pirarreumol B', 'Buta phen', 'Bizolin 200', 'Phenbutazone', 'Schemergin', 'Butatron', 'Wescozone', 'Tazone', '4-Butyl-1,2-diphenyl-3,5-dioxopyrazolidine', 'Phen-Buta-Vet', 'Phenyzene', 'Tencodyne', 'Therazone', 'Todalgil', 'Zolidinum', 'Tetnor', 'Ticinil', 'B.t.z.', 'Mepha-Butazon', '3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-', '3,5-Dioxo-1,2-diphenyl-4-N-butylpyrazolidine', '4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE', 'Phenyl butazone', 'Usaf ge-15', 'R-3-ZON', '4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione', 'VAC-10', 'A 7514', 'DA-192', '1,2-Diphenyl-4-butyl-3,5-pyrazolidinedione', '3,5-Dioxo-1,2-diphenyl-4-n-butyl-pyrazolidin', 'G 13,871', '1,2-Diphenyl-3,5-dioxo-4-butylpyrazolidine', '1,2-Diphenyl-4-butyl-3,5-dioxopyrazolidine', 'CHEBI:48574', 'Fenilbutazon', 'NSC-25134', 'GN5P7K3T8S', '50-33-9 (free form)', 'MLS000069424', 'Butadionum', 'Schemergen', 'DTXSID9021136', 'NCI-C55414', 'MFCD00005500', ""'Esteve'"", 'esteve', 'NCGC00015846-10', 'NCGC00015846-11', 'Fenilbutazone', 'SMR000059073', 'Fenilbutazone [DCIT]', 'Phenylbutazon [German]', 'G-13871', 'P1Z', 'DTXCID601136', 'Fenilbutazona [INN-Spanish]', 'Phenylbutazonum [INN-Latin]', 'CAS-50-33-9', 'CCRIS 2374', 'component of Azolid-A', 'HSDB 3159', '3,5-Dioxe-4 buty-1, diphenyl-pyrazolidine', 'NCI-C56531', 'SR-01000000004', 'AZOLID (TN)', 'EINECS 200-029-0', 'NSC 25134', 'G 13871', 'UNII-GN5P7K3T8S', 'BRN 0290080', 'Alkazone', 'Phenogel', 'Phen-Buta', ""Pirarreumol 'B'"", 'Phenylbutazone [USP:INN:BAN:JAN]', '1,5-dioxopyrazolidine', 'Spectrum_001079', '4-Butyl-1,5-dione', 'Opera_ID_888', 'Spectrum2_001282', 'Spectrum3_000675', 'Spectrum4_000477', 'Spectrum5_001335', 'Lopac-P-8386', 'P1686', 'Epitope ID:124940', 'P 8386', 'PHENYLBUTAZONE [MI]', 'SCHEMBL3632', 'PHENYLBUTAZONE [INN]', 'PHENYLBUTAZONE [JAN]', 'Lopac0_000993', 'Oprea1_416494', 'BSPBio_002369', 'KBioGR_000954', 'KBioSS_001559', 'PHENYLBUTAZONE [HSDB]', 'PHENYLBUTAZONE [IARC]', 'MLS001148412', 'MLS002152929', 'DivK1c_000331', 'PHENYLBUTAZONE [VANDF]', 'SPECTRUM1500482', 'SPBio_001283', 'PHENYLBUTAZONE [MART.]', '1,5-dioxo-4-butylpyrazolidine', '3, 4-butyl-1,2-diphenyl-', '4-Butyl-1,5-dioxopyrazolidine', '4-Butyl-1,5-pyrazolidinedione', 'GTPL7270', 'PHENYLBUTAZONE [USP-RS]', 'PHENYLBUTAZONE [WHO-DD]', '1,3-dioxo-4-N-butylpyrazoline', 'HMS501A13', 'KBio1_000331', 'KBio2_001559', 'KBio2_004127', 'KBio2_006695', 'KBio3_001589', 'NINDS_000331', 'Phenylbutazone (JP17/USP/INN)', 'BCPP000108', 'HMS1920H06', 'HMS2090H17', 'HMS2091P08', 'HMS2233B13', 'HMS3263G07', 'HMS3369P16', 'HMS3649M17', 'HMS3651G15', 'HMS3715E21', 'HMS3884C06', 'Pharmakon1600-01500482', 'Phenylbutazone, analytical standard', 'component of Azolid-A (Salt/Mix)', 'PHENYLBUTAZONE [GREEN BOOK]', 'BCP02607', 'HY-B0230', 'NSC25134', '3,2-diphenyl-4-N-butylpyrazolidine', 'PHENYLBUTAZONE [ORANGE BOOK]', 'Tox21_110242', 'Tox21_110243', 'Tox21_201809', 'Tox21_302763', 'Tox21_500993', '3,2-diphenyl-4-N-butyl-pyrazolidin', 'AC-683', 'CCG-39220', 'NSC757272', 'PHENYLBUTAZONE [EP MONOGRAPH]', 's1654', 'PHENYLBUTAZONE [USP MONOGRAPH]', 'AKOS001592731', 'Phenylbutazone (Butazolidin, Butatron)', 'Tox21_110242_1', 'DB00812', 'KS-5127', 'LP00993', 'NSC-757272', 'SDCCGSBI-0050966.P005', 'WLN: T5VNNV EHJ BR& CR& E4', 'IDI1_000331', 'NCGC00015846-01', 'NCGC00015846-02', 'NCGC00015846-03', 'NCGC00015846-04', 'NCGC00015846-05', 'NCGC00015846-06', 'NCGC00015846-07', 'NCGC00015846-08', 'NCGC00015846-09', 'NCGC00015846-12', 'NCGC00015846-13', 'NCGC00015846-15', 'NCGC00015846-27', 'NCGC00023855-03', 'NCGC00023855-04', 'NCGC00023855-05', 'NCGC00023855-06', 'NCGC00023855-07', 'NCGC00023855-08', 'NCGC00181112-01', 'NCGC00256449-01', 'NCGC00259358-01', 'NCGC00261678-01', 'BP166190', 'SBI-0050966.P004', 'SUXIBUZONE IMPURITY A [EP IMPURITY]', 'EU-0100993', 'FT-0603217', 'NS00000675', 'SW199456-2', 'UNM000001255503', '1,2-diphenyl-3,5-dioxo-4-butyl-pyrazolidine', 'Phenylbutazone, SAJ special grade, >=99.0%', '1,2-diphenyl-3,5-dioxo-4-n-butylpyrazolidine', 'C07440', 'D00510', 'EN300-126733', '1,2-diphenyl-3,5-dioxo-4-n-butyl-pyrazolidine', 'AB00052071-15', 'AB00052071-16', 'AB00052071_17', 'AB00052071_18', 'A828072', 'AG-205/04675049', 'Q421342', 'SR-01000000004-2', 'SR-01000000004-4', 'SR-01000000004-5', 'SR-01000000004-9', 'W-105972', 'BRD-K10843433-001-12-8', 'BRD-K10843433-001-20-1', 'SR-01000000004-13', 'Z57355370', 'Phenylbutazone, TraceCERT(R), certified reference material', 'Phenylbutazone, European Pharmacopoeia (EP) Reference Standard', 'Phenylbutazone, United States Pharmacopeia (USP) Reference Standard', '4297-92-1', 'InChI=1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H', 'STK388348', 'DB-051755', '4-butyl-1,2-diphenyl-1H-pyrazole-3,5(2H,4H)-dione', 'phenylbutazone', 'Phenylbutazone', '50-33-9']"	308.152478	3.026580000000002	missing	mcebio	pluskal_mce_1D1_F6_id
JIYPVUCBRQNICX-UHFFFAOYSA-N	JIYPVUCBRQNICX	COc1c(-c2c(C)onc2C)cc2[nH]c3c(c(Nc4cc(C5CC5)nn4C)nc(C)n3)c2c1	COc1c(-c2c(C)onc2C)cc2[nH]c3c(c(Nc4cc(C5CC5)nn4C)nc(C)n3)c2c1	CF53	['CF53', '1808160-52-2', 'CF53 free base', 'BET inhibitor CF53', 'CHEMBL4173488', 'N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine', 'N-(5-cyclopropyl-2-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine', 'SCHEMBL17045318', 'TQR1201', 'BDBM50366670', 'AKOS040732796', 'MS-27988', 'HY-112610', 'CS-0047695', 'N-(3-Cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine', 'CF53', 'CF53', '1808160-52-2']	443.206973	2.3751300000000004	both	mcebio	pluskal_mce_1D1_F6_id
XCIGZBVOUQVIPI-UHFFFAOYSA-N	XCIGZBVOUQVIPI	Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1	Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1	lanraplenib	['lanraplenib', '1800046-95-0', 'GS-SYK', 'Lanraplenib [INN]', 'Lanraplenib [USAN]', 'Lanraplenib (GS-9876)', 'A6U64OU57E', '6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine', 'GS-9876', '6-(6-amino-2-pyrazinyl)-N-[4-[4-(3-oxetanyl)-1-piperazinyl]phenyl]-imidazo[1,2-a]<wbr.<pyrazin-8-amine', '6-(6-Aminopyrazin-2-yl)-N-(4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)imidazo[1,2-a]pyrazin-8-amine', '6-(6-Amino-2-pyrazinyl)-N-(4-(4-(3-oxetanyl)-1-piperazinyl)phenyl)imidazo(1,2-a)pyrazin-8-amine', '6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine', 'Imidazo(1,2-a)pyrazin-8-amine, 6-(6-amino-2-pyrazinyl)-N-(4-(4-(3-oxetanyl)-1-piperazinyl)phenyl)-', 'GS-SYK?', 'Lanraplenib (USAN/INN)', 'Lanraplenib [USAN:INN]', 'UNII-A6U64OU57E', 'LANRAPLENIB [WHO-DD]', 'GTPL9764', 'CHEMBL3986824', 'SCHEMBL16820581', 'example 2 [US9290505]', 'XCIGZBVOUQVIPI-UHFFFAOYSA-N', 'BDBM212271', 'BCP30292', 'EX-A3747', 'GS9876', 's9715', 'WHO 10601', 'AKOS040733582', 'DB14770', 'GS-9876GS-9876', 'Ex.-2, US9290505', 'US9290505, Ex.-2', 'compound 39 [PMID: 32292557]', 'AC-36571', 'MS-27989', 'HY-109091', 'CS-0039383', 'C92666', 'D11596', 'GS-9876; GS9876; GS 9876', '6-(6-Aminopyrazin-2-yl)-N-(4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)imidazol[1,2-a]pyrazin-8-amine', 'lanraplenib', 'Lanraplenib', '1800046-95-0']	443.218206	-0.0837699999999985	positive	mcebio	pluskal_mce_1D1_F6_id
BQMMCRXYIIKAOB-UHFFFAOYSA-N	BQMMCRXYIIKAOB	CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3c2c(F)c(Cl)cc3)cn1	CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3c2c(F)c(Cl)cc3)cn1	PAT-505	['PAT-505', '1782070-22-7', '53T7TDA5QJ', '3-[6-Chloranyl-2-Cyclopropyl-1-(1-Ethylpyrazol-4-Yl)-7-Fluoranyl-Indol-3-Yl]sulfanyl-2-Fluoranyl-Benzoic Acid', 'UNII-53T7TDA5QJ', 'CHEMBL4642052', '3-((6-chloro-2-cyclopropyl-1-(1-ethyl-1H-pyrazol-4-yl)-7-fluoro-1H-indol-3-yl)thio)-2-fluorobenzoic acid', '3-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid', 'Benzoic acid, 3-((6-chloro-2-cyclopropyl-1-(1-ethyl-1H-pyrazol-4-yl)-7-fluoro-1H-indol-3-yl)thio)-2-fluoro-', 'BDBM50540913', 'SCHEMBL16739430', 'PAT 505', 'BQMMCRXYIIKAOB-UHFFFAOYSA-N', 'BDBM555294', 'BCP25107', 'AKOS040733976', 'US11344533, Compound 1-127', 'AC-33603', 'MS-28790', 'HY-107781', 'CS-0030523', '6Y7', 'Synthesis of 34(6-chloro-2-cyclopropyl-1-(1-(ethyl-d5)-1H-pyrazol-4-yl)-7-fluoro-1H-indol-3-yl)thio)-2-fluorobenzoic acid', 'PAT-505', 'PAT-505', '1782070-22-7']	473.077632	5.561430000000004	both	mcebio	pluskal_mce_1D1_F6_id
JPFTZIJTXCHJNE-HMOQVRKWSA-N	JPFTZIJTXCHJNE	CN(C)C(=O)C=CCNCCOc1ncc(C(=C(CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1	CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1	H3B-6545	['H3B-6545', '2052130-80-8', '(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide', '(E)-N,N-Dimethyl-4-((2-((5-((Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-en-1-yl)pyridin-2-yl)oxy)ethyl)amino)but-2-enamide', 'SCHEMBL18261010', 'SCHEMBL22718548', 'JPFTZIJTXCHJNE-HMOQVRKWSA-N', 'EX-A2942', 'AKOS040733351', 'CID 124091040', 'HY-112596', 'CS-0047714', '(2e)-N,N-dimethyl-4-{[2-({5-[(1z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide', 'H3B-6545', 'H3B-6545', '2052130-80-8']	567.225738	4.566340000000004	both	mcebio	pluskal_mce_1D1_F6_id
YWYCRTNRTJCKHS-UHFFFAOYSA-N	YWYCRTNRTJCKHS	CCOc1ccc(-c2cn(C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1	CCOc1ccc(-c2cn(C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1	Tubulin inhibitor 1	['Tubulin inhibitor 1', '2237054-53-2', '4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole', '4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole', 'CHEMBL4295060', 'AKOS040740473', 'MS-25904', 'HY-112607', 'CS-0047691', '96C', 'Tubulin inhibitor 1', 'Tubulin inhibitor 1', '2237054-53-2']	368.173607	1.5689199999999994	positive	mcebio	pluskal_mce_1D1_F6_id
NBGABHGMJVIVBW-QHCPKHFHSA-N	NBGABHGMJVIVBW	COc1cc(C(=O)N2CCCC2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c(-n2nccn2)cc1	COc1cc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c(-n2nccn2)cc1	Nemorexant	['Nemorexant', 'Daridorexant', '1505484-82-1', 'ACT-541468', 'LMQ24G57E9', 'Daridorexant [USAN]', 'UNII-LMQ24G57E9', 'ACT541468', 'ACT 541468;ACT-541468', 'Methanone, ((2S)-2-(6-chloro-7-methyl-1H-benzimidazol-2-yl)-2-methyl-1-pyrrolidinyl)(5-methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl)-', '(2S)-2-(5-CHLORO-4-METHYL-1H-BENZIMIDAZOL-2-YL)-2-METHYLPYRROLIDIN-1-YL)(5-METHOXY-2-(2H-1,2,3-TRIAZOL-2-YL)PHENYL)METHANONE', '[(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone', '[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone', '[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl][5-methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone', 'daridorexantum', 'nemorexant (former name)', 'DARIDOREXANT [INN]', 'DARIDOREXANT [WHO-DD]', 'CHEMBL4297590', 'SCHEMBL16766318', 'EX-A7813A', 'GTPL11648', 'DEA NO. 2410', 'BDBM334973', 'DTXSID701336356', 'NEMOREXANT; ACT-541468', 'WHO 10679', 'US9732075, Example 5.36', 'AKOS040742277', 'AT32805', 'DB15031', 'HY-109095', 'CS-0039396', '(s)-(2-(5-chloro-4-methyl-1h-benzo[d]imidazol-2-yl)-2-methylpyrrolidin-1-yl)(5 methoxy-2-(2h-1,2,3-triazol-2-yl)phenyl)methanone', '(S)-(2-(6-chloro-7-methyl-1H-benzo[d]imidazol-2-yl)-2-methylpyrrolidin-1-yl)(5-methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone', '(S)-2-(5-chloro-4-methyl-1H benzo[d]imidazol-2-yl)-2-methylpyrrolidin-1-yl](5-methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone', '[(S)-2-(5-Chloro-4-methyl-1H-benzoimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-(5-methoxy-2-[1,2,3]triazol-2-yl-phenyl)-methanone', 'methanone, ((2S)-2-(6-chloro-7-methyl-1H-benzimidazol-2-yl)-2-methyl-1-pyrrolidinyl)(5-methoxy-2-(2H-1,2,3-traizol-2-yl)phenyl)-', 'Nemorexant', 'Nemorexant', '1505484-82-1']	450.157102	3.020450000000001	both	mcebio	pluskal_mce_1D1_F6_id
HKOWATVSFKRXRW-UHFFFAOYSA-N	HKOWATVSFKRXRW	NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1	NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1	PKC-theta inhibitor	['PKC-theta inhibitor', '736048-65-0', 'N4-((4-(Aminomethyl)cyclohexyl)methyl)-5-nitro-N2-(2-(trifluoromethoxy)benzyl)pyrimidine-2,4-diamine', 'CHEMBL248183', 'VC-8650', 'BIRZ0518XX', 'SCHEMBL3953579', 'SCHEMBL6247960', 'C20H25F3N6O3', 'HKOWATVSFKRXRW-HDJSIYSDSA-N', 'HKOWATVSFKRXRW-UHFFFAOYSA-N', 'BCP30378', 'EX-A3722', 'MDK-8650', 'BDBM50196972', 'MFCD31715442', 's6577', 'AKOS037649237', 'BS-17478', 'HY-112681', 'CS-0062613', 'MDK 8650; MDK8650; PKC-theta inhibitor', 'D81181', 'EN300-6498928', 'Z2216898609', '4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine', 'N2-(2-(trifluoromethoxy)benzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine', 'N4-{[4-(aminomethyl)cyclohexyl]methyl}-5-nitro-N2-{[2-(trifluoromethoxy)phenyl]methyl}pyrimidine-2,4-diamine', 'PKC-theta inhibitor', 'PKC-theta inhibitor', '736048-65-0']	454.194023	2.4135500000000008	positive	mcebio	pluskal_mce_1D1_F7_id
RMYWYZJDSBWZHH-BFGQVZSYSA-N	RMYWYZJDSBWZHH	CC1(C)CCC2(C(=O)NCC(F)(F)F)CCC3(C)C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	CDDO-dhTFEA	['CDDO-dhTFEA', '1191265-33-4', 'RTA dh404', '(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide', '(4AS,6aR,6bR,8aR,12aR,12bR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxamide', 'RTA dh404RTA dh404', 'SCHEMBL708816', 'RMYWYZJDSBWZHH-BFGQVZSYSA-N', 'AMY16961', 'EX-A5326', 'AKOS040740743', 'AC-36689', 'MS-30351', 'HY-112671', 'CS-0059303', 'F96102', 'CDDO-dhTFEA', 'CDDO-dhTFEA', '1191265-33-4']	574.338228	6.964380000000008	negative	mcebio	pluskal_mce_1D1_F7_id
XCIGZBVOUQVIPI-UHFFFAOYSA-N	XCIGZBVOUQVIPI	Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1	Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1	lanraplenib	['lanraplenib', '1800046-95-0', 'GS-SYK', 'Lanraplenib [INN]', 'Lanraplenib [USAN]', 'Lanraplenib (GS-9876)', 'A6U64OU57E', '6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine', 'GS-9876', '6-(6-amino-2-pyrazinyl)-N-[4-[4-(3-oxetanyl)-1-piperazinyl]phenyl]-imidazo[1,2-a]<wbr.<pyrazin-8-amine', '6-(6-Aminopyrazin-2-yl)-N-(4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)imidazo[1,2-a]pyrazin-8-amine', '6-(6-Amino-2-pyrazinyl)-N-(4-(4-(3-oxetanyl)-1-piperazinyl)phenyl)imidazo(1,2-a)pyrazin-8-amine', '6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine', 'Imidazo(1,2-a)pyrazin-8-amine, 6-(6-amino-2-pyrazinyl)-N-(4-(4-(3-oxetanyl)-1-piperazinyl)phenyl)-', 'GS-SYK?', 'Lanraplenib (USAN/INN)', 'Lanraplenib [USAN:INN]', 'UNII-A6U64OU57E', 'LANRAPLENIB [WHO-DD]', 'GTPL9764', 'CHEMBL3986824', 'SCHEMBL16820581', 'example 2 [US9290505]', 'XCIGZBVOUQVIPI-UHFFFAOYSA-N', 'BDBM212271', 'BCP30292', 'EX-A3747', 'GS9876', 's9715', 'WHO 10601', 'AKOS040733582', 'DB14770', 'GS-9876GS-9876', 'Ex.-2, US9290505', 'US9290505, Ex.-2', 'compound 39 [PMID: 32292557]', 'AC-36571', 'MS-27989', 'HY-109091', 'CS-0039383', 'C92666', 'D11596', 'GS-9876; GS9876; GS 9876', '6-(6-Aminopyrazin-2-yl)-N-(4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)imidazol[1,2-a]pyrazin-8-amine', '1800047-00-0', 'Lanraplenib (succinate)', 'Lanraplenib succinate', 'GS-SYK Succinate', 'QJ2PS903VZ', 'Lanraplenib succinate [USAN]', 'LANRAPLENIB SESQUISUCCINATE', 'Lanraplenib succinate (USAN)', '6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine;butanedioic acid', '6-(6-Aminopyrazin-2-yl)-N-(4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)imidazo[1,2-a]pyrazin-8-amine Sesquisuccinate', 'UNII-QJ2PS903VZ', 'CHEMBL4298174', 'AXC04700', 'AKOS040733580', 'D11638', '6-(6-Aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine succinate (2:3)', 'GS-9876 (succinate)', 'lanraplenib', 'Lanraplenib (succinate)', '1800047-00-0']	443.218206	-0.0837699999999985	positive	mcebio	pluskal_mce_1D1_F7_id
GPLAWHGEODGIAW-UHFFFAOYSA-N	GPLAWHGEODGIAW	O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1	O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1	Parimifasor	"['Parimifasor', '1796641-10-5', 'Parimifasor [INN]', 'RQG8C1T7M4', 'LYC30937', '3-Chloro-N-(((3-chloro-5-fluorophenyl)imino)((5-(trifluoromethyl)-1H-pyrazol-3-yl)amino)methyl)benzamide', '3-chloro-N-[(3-chloro-5-fluoroanilino){[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino}methylidene]benzamide', 'UNII-RQG8C1T7M4', 'CHEMBL3978527', 'SCHEMBL16794322', 'BCP32881', 'WWC64110', 'AKOS037515615', 'MS-28428', 'HY-109098', 'CS-0039401', 'N16975', 'LYC30937;LYC-30937;LYC 30937', '3-chloro-N-(((3-chloro-5-fluorophenyl)amino)((5-(trifluoromethyl)-1H-pyrazol-3-yl)amino)methylene)benzamide', ""3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide"", 'Parimifasor', 'Parimifasor', '1796641-10-5']"	459.027678	4.533360000000002	both	mcebio	pluskal_mce_1D1_F7_id
CNOZLNNAVQPFBD-UHFFFAOYSA-N	CNOZLNNAVQPFBD	NC(=O)c1nccc(-c2ccc(S(=O)(=O)C3CCC(Nc4ncc(C(F)(F)F)cc4)CC3)cc2)c1	NC(=O)c1nccc(-c2ccc(S(=O)(=O)C3CCC(Nc4ncc(C(F)(F)F)cc4)CC3)cc2)c1	CCR6 inhibitor 1	['CCR6 inhibitor 1', '2437547-04-9', 'CHEMBL4248604', 'CCR6 inhibitor 35', '4-[4-[4-[[5-(trifluoromethyl)pyridin-2-yl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide', 'EX-A7066', 'EX-A7682', 'BDBM50463591', 'AKOS040732746', 'MS-29367', 'HY-112701', 'CS-0062823', '2250081-65-1', 'CCR6 inhibitor 1', 'CCR6 inhibitor 1', '2437547-04-9']	504.144296	3.480240000000002	both	mcebio	pluskal_mce_1D1_F7_id
YGKNVAAMULVFNN-HKBQPEDESA-N	YGKNVAAMULVFNN	Cc1cc(COc2ccccc2CN(CCC(N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1	Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1	V-9302	['V-9302', '1855871-76-9', '(S)-2-amino-4-(bis(2-((3-methylbenzyl)oxy)benzyl)amino)butanoic acid', '(2S)-2-amino-4-[bis[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]-butanoic acid', 'CHEMBL3754053', '(2S)-2-amino-4-[bis[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid', '(2S)-2-amino-4-[bis({2-[(3-methylphenyl)methoxy]phenyl}methyl)amino]butanoic acid', '(S)-2-Amino-4-(bis(2-((3- methylbenzyl)oxy)benzyl)amino)butanoic acid', 'SCHEMBL26092192', 'EX-A2965', 'BDBM50140122', 's8818', 'ZB1562', 'AKOS040758738', '(S)-2-Amino-4-(bis(2-((3-', 'AC-35594', 'AS-84793', 'methylbenzyl)oxy)benzyl)amino)butanoic acid', 'HY-112683', 'CS-0062616', 'V9302', 'V 9302', 'A936430', 'EC-000.2516', 'V-9302 (hydrochloride)', 'V-9302 hydrochloride', '2416138-42-4', '(S)-2-Amino-4-(bis(2-((3-methylbenzyl)oxy)benzyl)amino)butanoicacidhydrochloride', '(S)-2-Amino-4-(bis(2-((3-methylbenzyl)oxy)benzyl)amino)butanoic acid hydrochloride', 'V9302 hydrochloride', 'V-9302 HCl', 'AKOS037649381', 'HY-112683A', 'BS-18138', 'CS-0114047', 'D80967', '(2S)-2-amino-4-[bis[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;hydrochloride', 'V-9302', 'V-9302 (hydrochloride)', None]	538.283158	5.012560000000003	positive	mcebio	pluskal_mce_1D1_F7_id
JYTIXGYXBIBOMN-UHFFFAOYSA-N	JYTIXGYXBIBOMN	Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2	Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2	Nidufexor	['Nidufexor', '1773489-72-7', 'LMB-763', 'LMB763', 'Nidufexor [INN]', 'CJ1PL0TE6J', 'Benzoic acid, 4-[[[(8-chloro-1,4-dihydro-1-methyl[1]benzopyrano[4,3-c]pyrazol-3-yl)carbonyl](phenylmethyl)amino]methyl]-', '4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[4,3-c]pyrazole-3-carbonyl)amino]methyl]benzoic acid', '4-((N-benzyl-8-chloro-1-methyl-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamido)methyl)benzoic acid', 'Benzoic acid, 4-((((8-chloro-1,4-dihydro-1-methyl(1)benzopyrano(4,3-C)pyrazol-3-yl)carbonyl)(phenylmethyl)amino)methyl)-', 'NidufexorLMB-763?', 'UNII-CJ1PL0TE6J', 'NIDUFEXOR [WHO-DD]', 'CHEMBL4297626', 'SCHEMBL16702097', 'GTPL10655', 'DTXSID801336678', 'BCP28929', 'EX-A1854', 'YVC48972', 'BDBM50527021', 'MFCD31657267', 'AKOS037648784', 'compound 1 [PMID: 31940200]', 'BS-15605', 'HY-109096', 'CS-0039398', 'D80296', 'A927992', '4-((N-benzyl-8-chloro-1-methyl-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamido)methyl)benzoicacid', '4-[(N-benzyl-1-{8-chloro-1-methyl-4H-chromeno[4,3-c]pyrazol-3-yl}formamido)methyl]benzoic acid', 'Nidufexor pound LMB-763 pound(c)', 'Nidufexor', 'Nidufexor', '1773489-72-7']	487.129884	4.057720000000003	both	mcebio	pluskal_mce_1D1_F7_id
GQHSCJUTJKLZPX-UHFFFAOYSA-N	GQHSCJUTJKLZPX	C=CC(C)(C)c1c(CCNC)c2c(cc(Br)cc2)[nH]1	C=CC(C)(C)c1c(CCNC)c2c(cc(Br)cc2)[nH]1	desformylflustrabromine	['desformylflustrabromine', 'Deformylflustrabromine', 'CHEMBL231592', '474657-72-2', '2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine', 'N-(2-[6-bromo-2(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]ethyl)-N-methylamine', '24C2SY7KUV', 'SCHEMBL20741471', 'CHEBI:188610', 'DTXSID601046502', 'BDBM50217055', '1H-Indole-3-ethanamine, 6-bromo-2-(1,1-dimethyl-2-propen-1-yl)-N-methyl-', 'Q5264123', '{2-[6-Bromo-2-(1,1-dimethyl-allyl)-1H-indol-3-yl]-ethyl}-methyl-amine', '1H-indole-3-ethanamine, 6-bromo-2-(1,1-dimethyl-2-propenyl)-N-methyl-', '6-Bromo-2-(1,1-dimethyl-2-propen-1-yl)-N-methyl-1H-indole-3-ethanamine', '2-[6-bromo-2-(1,1-dimethylprop-2-en-1-yl)-1H-indol-3-yl]-N-methylethanamine', 'InChI=1/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H', '951322-11-5', 'Desformylflustrabromine hydrochloride', 'CHEMBL1835612', '2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride', '6-Bromo-2-(1,1-dimethyl-2-propenyl)-N-1H-indole-3-ethanamine hydrochloride', '1H-Indole-3-ethanamine, 6-bromo-2-(1,1-dimethyl-2-propen-1-yl)-N-methyl-, hydrochloride (1:1)', 'dFBr hydrochloride', 'Desformylflustrabromine HCl', 'Deformylflustrabromine hydrochloride', 'DesformylflustrabromineHydrochloride', 'AKOS024457556', 'MS-25615', 'HY-107675', 'CS-0029160', 'A17103', 'Deformylflustrabromine hydrochloride, >=98% (HPLC)', 'Deformylflustrabromine hydrochloride; dFBr hydrochloride', 'desformylflustrabromine', 'Desformylflustrabromine hydrochloride', '951322-11-5']	320.088811	3.6180600000000016	positive	mcebio	pluskal_mce_1D1_F7_id
XSNMWAPKHUGZGQ-UHFFFAOYSA-N	XSNMWAPKHUGZGQ	O=S(=O)(CCC(F)=C(F)F)c1ncc(Cl)s1	O=S(=O)(CCC(F)=C(F)F)c1ncc(Cl)s1	Fluensulfone	['Fluensulfone', '318290-98-1', 'Fluensulfone [ISO]', 'MCW-2', '5-Chloro-2-((3,4,4-trifluorobut-3-en-1-yl)sulfonyl)thiazole', '5-chloro-2-(3,4,4-trifluorobut-3-ene-1-sulfonyl)-1,3-thiazole', '5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole', '5-chloro-1,3-thiazol-2-yl 3,4,4-trifluorobut-3-en-1-yl sulfone', 'I7V6200877', '5-Chloro-2-[(3,4,4-trifluorobut-3-en-1-yl)sulfonyl]-1,3-thiazole', '5-chloro-2-(3,4,4-trifluorobut-3-en-1-ylsulfonyl)-1,3-thiazole', 'UNII-I7V6200877', 'Thiazole, 5-chloro-2-[(3,4,4-trifluoro-3-butenyl)sulfonyl]- (9CI); 5-Chloro-2-[(3,4,4-trifluorobut-3-en-1-yl)sulfonyl]-1,3-thiazole; Fluensulfone; MCW 2; Thiazole, 5-chloro-2-[(3,4,4-trifluoro-3-buten-1-yl)sulfonyl]-', 'Thiazole, 5-chloro-2-[(3,4,4-trifluoro-3-butenyl)sulfonyl]-', 'SCHEMBL174908', 'MCW-2;MCW 2;MCW2', 'DTXSID1058054', 'CHEBI:131597', 'XSNMWAPKHUGZGQ-UHFFFAOYSA-N', 'BCP16864', 'MFCD29047086', 'AKOS027439950', 'CS-7957', 'AC-35258', 'AS-49857', 'Fluensulfone 100 microg/mL in Acetonitrile', 'HY-107771', 'FT-0668570', 'NS00133962', 'N11430', 'A902682', 'Q27225210', 'Thiazole, 5-chloro-2-[(3,4,4-trifluoro-3-buten-1-yl)sulfonyl]-', '5-CHLORO-2-((3,4,4-TRIFLUORO-3-BUTEN-1-YL)SULFONYL)THIAZOLE', '5-Chloro-2-[(3,4,4-trifluoro-3-buten-1-yl)sulfonyl]thiazole', 'Fluensulfone', 'Fluensulfone', '318290-98-1']	290.940233	2.929890000000001	missing	mcebio	pluskal_mce_1D1_F7_id
SPBGRXOPAXZSER-UHFFFAOYSA-N	SPBGRXOPAXZSER	O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2c1cc(OC(F)(F)F)cc2	O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2c1cc(OC(F)(F)F)cc2	VU 0365114	"['VU 0365114', '1208222-39-2', '1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione', 'vu0365114', 'CHEMBL593506', '1-(biphenyl-4-ylmethyl)-5-(trifluoromethoxy)indoline-2,3-dione', ""1-([1,1'-Biphenyl]-4-ylmethyl)-5-(trifluoromethoxy)indoline-2,3-dione"", 'MLS003108020', 'CHEBI:92665', 'cid_45281794', 'BDBM50305818', 'NSC810727', 'AKOS024458142', 'NSC-810727', 'BS-14949', 'SMR001822825', 'HY-107651', 'CS-0029054', 'VU0365114-1', 'D80529', 'Q27164372', '1-Biphenyl-4-ylmethyl-5-trifluoromethoxy-1H-indole-2,3-dione', ""1-[(1,1'-Biphenyl)-4-ylmethyl]-5-(trifluoromethoxy)-1H-indole-2,3-dione"", 'VU 0365114', 'VU 0365114', '1208222-39-2']"	397.092578	3.6492400000000025	missing	mcebio	pluskal_mce_1D1_F7_id
RLKRLNQEXBPQGQ-OZOXKJRCSA-N	RLKRLNQEXBPQGQ	N#Cc1cc(Cl)c(OC2c3ccccc3CC2N2CCCC(N)C2)cc1	N#Cc1cc(Cl)c(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)cc1	SAR7334	['SAR7334', '1333210-07-3', 'CPA-1588', '4-(((1R,2R)-2-((R)-3-aminopiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl)oxy)-3-chlorobenzonitrile', 'CHEMBL4129809', '4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile', 'Benzonitrile, 4-[[(1R,2R)-2-[(3R)-3-aMino-1-piperidinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloro-', '4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)-3-chlorobenzonitrile', '4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile', 'SAR-7334', 'MFCD27992059', 'RLKRLNQEXBPQGQ-OZOXKJRCSA-N', '4-{[(1R,2R)-2-[(3R)-3-AMINOPIPERIDIN-1-YL]-2,3-DIHYDRO-1H-INDEN-1-YL]OXY}-3-CHLOROBENZONITRILE', 'SCHEMBL2370271', 'GTPL10283', 'EX-A5619', 'BDBM50273009', 'FD5019', 's6634', 'AKOS027328040', 'CS-3902', 'NCGC00378585-01', 'AS-49259', 'HY-15699', 'A901729', 'HOR', 'TRPC6 inhibitor', 'SAR7334', 'SAR7334', '1333210-07-3']	367.14514	3.05304	positive	mcebio	pluskal_mce_1D1_F8_id
PDMXSCCBEBCTGX-UHFFFAOYSA-N	PDMXSCCBEBCTGX	O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1	O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1	HSL-IN-1	['HSL-IN-1', '2095156-13-9', 'CHEMBL4063082', '(5-Chloro-2-(6-(4-(trifluoromethyl)phenoxy)nicotinamido)phenyl)boronic acid', '[5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid', 'BDBM50233398', 'AKOS040733391', 'MS-27826', 'HY-101509', 'CS-0021612', 'J3.639.770E', '2-[6-[4-(Trifluoromethyl)phenoxy]-3-pyridinylcarbonylamino]-5-chlorophenylboronic acid', 'HSL-IN-1', 'HSL-IN-1', '2095156-13-9']	436.0609	2.06335	both	mcebio	pluskal_mce_1D1_F8_id
NQQBNZBOOHHVQP-UHFFFAOYSA-N	NQQBNZBOOHHVQP	Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1	Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1	40045-50-9	['40045-50-9', 'SU 3327', 'halicin', 'SU3327', '5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine', 'SU-3327', '2-Amino-5-[(5-nitro-2-thiazolyl)thio]-1,3,4-thiadiazole', 'Y4KQC5P9B2', '5-((5-Nitrothiazol-2-yl)thio)-1,3,4-thiadiazol-2-amine', '5-(5-Nitrothiazol-2-ylthio)-1,3,4-thiadiazol-2-amine', '5-[(5-Nitro-2-thiazolyl)thio]-1,3,4thiadiazol-2-amine', '5-((5-Nitro-2-thiazolyl)thio)-1,3,4-thiadiazol-2-amine', '5-[(5-Nitro-2-thiazolyl)thio]-1,3,4-thiadiazol-2-amine', '1,3,4-Thiadiazol-2-amine, 5-((5-nitro-2-thiazolyl)thio)-', '1,3,4-Thiadiazol-2-amine, 5-[(5-nitro-2-thiazolyl)thio]-', 'UNII-Y4KQC5P9B2', 'CHEMBL510038', 'SCHEMBL8044196', 'BDBM29315', 'GTPL10703', 'DTXSID70474254', 'CHEBI:146227', '2-amino-1,3,4-thiadiazole, 9', 'HMS3414C07', 'HMS3678C07', '5-[(5-nitro-1,3-thiazol-2-yl)thio]-1,3,4-thiadiazol-2-amine', 'BCP32078', 'MFCD01927019', 'AKOS016368573', 'AKOS040739250', 'compound 9 [PMID: 19271755]', 'DB15624', 'SU3327; SU-3327', 'AS-77047', 'BS175963', 'HY-107597', 'CS-0028934', 'JNK Inhibitor XIII - CAS 40045-50-9', 'D88541', 'A933919', 'EC-000.2369', '5-(5-Nitrothiazole-2-ylthio)-1,3,4-thiadiazole-2-amine', '40045-50-9', 'SU3327', '40045-50-9']	260.944887	0.6589600000000001	both	mcebio	pluskal_mce_1D1_F8_id
BYAUIDXIQATDBT-GIHLFXONSA-N	BYAUIDXIQATDBT	CCC(=C(c1ccc(OCCNCC=CC(=O)N(C)C)cc1)c1cc2c(cc1)[nH]nc2)c1ccccc1	CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1cc2c(cc1)[nH]nc2)c1ccccc1	2052128-15-9	['2052128-15-9', 'H3B-5942', 'H3B-5942 free base', '(E)-4-((2-(4-((E)-1-(1H-Indazol-5-yl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)amino)-N,N-dimethylbut-2-enamide', '(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide', 'H3B 5942', 'SCHEMBL18260990', 'EX-A4924', 's8746', 'AKOS037648874', 'BH168533', 'BS-15909', 'HY-112611', 'CS-0047696', 'A930133', '2052128-15-9', 'H3B-5942', '2052128-15-9']	494.268176	4.489840000000004	positive	mcebio	pluskal_mce_1D1_F8_id
YBMGNDPBARCLFT-UHFFFAOYSA-N	YBMGNDPBARCLFT	COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1	COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1	UCPH-101	['UCPH-101', '1118460-77-7', 'UCPH 101', 'UCPH101', '2-amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile', '2-AMINO-5,6,7,8-TETRAHYDRO-4-(4-METHOXYPHENYL)-7-(NAPHTHALEN-1-YL)-5-OXO-4H-CHROMENE-3-CARBONITRILE', 'YBMGNDPBARCLFT-UHFFFAOYSA-N', 'SCHEMBL562822', 'GTPL4609', 'DTXSID80649375', 'C27H22N2O3', 'BCP29137', 'EX-A2602', 'HB0630', 'AKOS024457635', 'CS-7960', 'NCGC00508898-01', '2-amino-4-(4-methoxyphenyl)-7-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile', 'AC-36174', 'BS-14421', 'HY-10914', 'C71392', 'J-002643', 'Q27089063', '2-Amino-4-(4-methoxy-phenyl)-7-naphthalen-1-yl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile', '2-Amino-4-(4-methoxyphenyl)-7-(naphthalene-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbo-nitrile', '2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene- 3-carbonitrile', '4H-1-Benzopyran-3-carbonitrile,2-amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(1-naphthalenyl)-5-oxo-', 'UCPH-101', 'UCPH-101', '1118460-77-7']	422.163043	4.056630000000003	negative	mcebio	pluskal_mce_1D1_F8_id
KZSKGLFYQAYZCO-UHFFFAOYSA-N	KZSKGLFYQAYZCO	O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1	O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1	Cilofexor	['Cilofexor', '1418274-28-8', 'Cilofexor [INN]', 'GS-9674', 'PX104', 'YUN2306954', '2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid', 'UNII-YUN2306954', '2-(3-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)phenyl)-3-hydroxyazetidin-1-yl)isonicotinic acid', 'GS 9674', '2-(3-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)-3-hydroxy-1-azetidinyl)-4-pyridinecarboxylic acid', '4-Pyridinecarboxylic acid, 2-(3-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)-3-hydroxy-1-azetidinyl)-', '2-[3-[2-Chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl]methoxy]phenyl]-3-hydroxy-1-azetidinyl]-4-pyridinecarboxylic acid', '2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid', '2-[3-(2-chloro-4-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}phenyl)-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid', 'Cilofexor [WHO-DD]', 'Cilofexor (GS(c)\\9674)', 'CHEMBL4297613', 'SCHEMBL14641986', 'GTPL10644', 'BCP29283', 'BDBM50511109', 'GS9674', 's6547', 'AKOS040759138', 'DB15168', 'AC-35893', 'example 13/9 [US10485795B2]', 'MS-30487', 'HY-109083', 'CS-0039260', 'F78361', 'A927993', '2163097-55-8', 'Cilofexor', 'Cilofexor', '1418274-28-8']	585.062504	5.117320000000004	both	mcebio	pluskal_mce_1D1_F8_id
XQDXIHYKAGHZRX-UHFFFAOYSA-N	XQDXIHYKAGHZRX	CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1	CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1	6508-43-6	['6508-43-6', 'L-152,804', 'L 152804', '2-(3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione', '2-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione', '5,5-Dimethyl-2-(2,3,4,9-tetrahydro-3,3-dimethyl-1oxo-1H-xanthen-9-yl)-1,3-cyclohexanedione', 'L-152804', 'AP9351PWPR', '1,3-Cyclohexanedione, 5,5-dimethyl-2-(1,2,3,4-tetrahydro-3,3-dimethyl-1-oxoxanthen-9-yl)-', '9-(4,4-Dimethyl-2,6-dioxocyclohexyl)-1,2,3,4-tetrahydro-3,3-dimethyl-1-xanthenone', '1,3-Cyclohexanedione, 5,5-dimethyl-2-(2,3,4,9-tetrahydro-3,3-dimethyl-1-oxo-1H-xanthen-9-yl)-', 'Enamine_001564', 'SR-01000030470', 'UNII-AP9351PWPR', 'MLS001049248', 'SCHEMBL1119012', 'CHEMBL1421016', 'BDBM86733', 'CHEBI:91696', 'HMS1398H02', 'HMS2780P14', 'HMS3267D14', 'HMS3412K14', 'HMS3676K14', 'AKOS001035825', 'AKOS021994059', 'CCG-108363', 'MS-25868', 'SMR000427620', 'CAS_6508-43-6', 'HY-107734', 'CS-0029410', 'EN300-1695991', 'SR-01000030470-1', 'SR-01000030470-2', 'BRD-A42553870-001-05-1', 'Q27163518', '2-(3,3-Dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethyl-cyclohexane-1,3-dione', 'STK015449', 'DB-089440', 'EC-000.2413', '2-(3,3-Dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethyl-cyclohexa', '9-(2,6-Dioxo-4,4-dimethylcyclohexyl)-3,3-dimethyl-3,4-dihydro-9H-xanthene-1(2H)-one', '6508-43-6', 'L 152804', '6508-43-6']	366.183109	3.8630800000000014	both	mcebio	pluskal_mce_1D1_F8_id
JLIDBLDQVAYHNE-LXGGSRJLSA-N	JLIDBLDQVAYHNE	CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O	14375-45-2	['14375-45-2', 'ABSCISIC ACID', '(+/-)-Abscisic acid', 'Dormin', '(RS)-Abscisic acid', '(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid', 'Abscisinsaeure', 'Abszisinsaeure', 'acido abscisico', 'acide abscissique', '( inverted exclamation markA)-Abscisic acid', '(+/-)-(cis,Trans)-abscisic acid', '2-cis-abscisic acid', 'PBI-57', '(+/-)-Aba', '(+)-Abscisic acid', 'ABSCISIC ACID (cis,trans; +/-)', 'Abscisic acid, (+/-)-(2Z,4E)-', '3B18Y5RNGK', 'Abscisic acid (+/-)-cis,trans-form [MI]', 'DTXSID1030604', 'CHEBI:22152', '2-cis,4-trans-Abscisic acid', '2,4-pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-', '2,4-Pentadienoic acid,5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-,(2Z,4E)-', 'ABA', 'UNII-3B18Y5RNGK', 'MFCD00066545', 'Spectrum5_000342', 'BSPBio_002916', 'SPECTRUM1502234', 'CHEMBL379808', 'DTXCID9010604', 'CHEBI:62431', 'GTPL10362', 'HMS1921N10', 'Pharmakon1600-01502234', '(+/-)-(2Z,4E)-abscisic acid', '(2Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid', '2-(cis),4-(trans)-Abscisic acid', 'HY-N2549', 'Tox21_201137', 'CCG-38879', 'MFCD00075619', 'NSC759648', 'AKOS015903032', 'AKOS037647713', '(+/-)-2-cis-4-trans-Abscisic acid', 'NSC-759648', 'SDCCGMLS-0066860.P001', '(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-d ienoic acid', '5-[1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-[2Z,4e]-pentadienoic acid', 'NCGC00017240-02', 'NCGC00017240-03', 'NCGC00017240-04', 'NCGC00017240-05', 'NCGC00017240-06', 'NCGC00017240-07', 'NCGC00091094-01', 'NCGC00091094-02', 'NCGC00091094-03', 'NCGC00091094-04', 'NCGC00258689-01', 'AC-34824', 'AS-74552', 'CAS-14375-45-2', 'A0792', 'CS-0022821', '2-cis,4-trans-Abscisic acid, synthetic, 98%', 'J-007868', 'Q27109429', '13F617B4-6D52-4DAF-ADA1-A7FE2B84E828', '(+/-)-Abscisic acid, BioReagent, plant cell culture tested, >=98.5% (HPLC)', '(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid', '(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid', '(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid', '(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid', '5-[(1S)-1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL]-3-METHYL-2Z,4E-PENTADIENOIC ACID', '21293-29-8', '(+)-cis,trans-Abscisic Acid', 'Abscisic acid (ABA)', '(+)-Abscisic acid 99%', 'A14224', '(2Z,4E)-3-Methyl-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexenyl)-2,4-pentadienoic acid', '(S)\u200b-\u200b(+)\u200b-\u200bAbscisic acid; ABA', '14375-45-2', 'Abscisic acid', '21293-29-8']	264.136159	2.2499	missing	mcebio	pluskal_mce_1D1_F8_id
OVRNWJYZCIAMGV-HXUWFJFHSA-N	OVRNWJYZCIAMGV	N#Cc1ccc(C2(C3CC3)c3c(ccc(Cl)c3)NC(=O)N2CC(F)(F)F)cc1	N#Cc1ccc([C@@]2(C3CC3)c3c(ccc(Cl)c3)NC(=O)N2CC(F)(F)F)cc1	TTA-Q6	['TTA-Q6', '910484-28-5', '(S)-4-(6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinazolin-4-yl)benzonitrile', '4-[(4S)-6-CHLORO-4-CYCLOPROPYL-2-OXO-3-(2,2,2-TRIFLUOROETHYL)-1H-QUINAZOLIN-4-YL]BENZONITRILE', 'CHEMBL1222523', 'AKOS040740466', 'HY-10388', 'MS-26946', 'CS-0002589', 'TTA-Q6', 'TTA-Q6', '910484-28-5']	405.085574	4.730340000000003	negative	mcebio	pluskal_mce_1D1_F8_id
VPVLEBIVXZSOMQ-UHFFFAOYSA-N	VPVLEBIVXZSOMQ	Nc1cccc(-c2cc3c(ncnc3Oc3cccc(O)c3)[nH]2)c1	Nc1cccc(-c2cc3c(ncnc3Oc3cccc(O)c3)[nH]2)c1	TWS119	['TWS119', '601514-19-6', 'TWS-119', '3-[[6-(3-Aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenol', 'GSK inhibitor XII', '3-((6-(3-AMINOPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)OXY)PHENOL', '3-(6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenol', 'CHEMBL405759', '3-{[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy}phenol', '3-[6-(3-amino-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy]-phenol', 'Phenol, 3-[[6-(3-aminophenyl)-1H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-', 'K00245', 'MLS006011018', 'GTPL5980', 'SCHEMBL5559045', 'GSK-3BETA INHIBITOR XII', 'CHEBI:91384', 'DTXSID00429550', 'EX-A151', 'VPVLEBIVXZSOMQ-UHFFFAOYSA-N', 'BCPP000029', 'HMS3229M16', 'HMS3295C11', 'HMS3655M07', 'BCP02458', 'BDBM50325986', 'HSCI1_000361', 'MFCD09037535', 's1590', 'AKOS016368735', 'AKOS028109054', 'GSK-3 beta Inhibitor XII, TWS119', 'CCG-206847', 'CS-0224', 'PB22215', 'NCGC00346638-01', 'NCGC00346638-07', 'AC-32688', 'AS-71680', 'HY-10590', 'SMR004702816', 'TWS119, >=98% (HPLC)', 'FT-0700339', 'SW219785-1', 'A869036', 'J-511451', 'BRD-K94176593-001-01-1', 'Q27089039', 'Z3039181534', 'GSK-3beta Inhibitor XII, TWS119 - CAS 601514-19-6', '3-[6-(3-Amino-phenyl)-7H-pyrrolo[2,3,-d]pyrimidin-4-yloxy]-phenol', 'TWS 119', 'EC-000.2371', 'TWS119', 'TWS119', '601514-19-6']	318.111676	1.12872	both	mcebio	pluskal_mce_1D1_F8_id
WEQAYVWKMWHEJO-UHFFFAOYSA-N	WEQAYVWKMWHEJO	CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1	CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1	chlormezanone	['chlormezanone', '80-77-3', 'Trancopal', 'Chlormethazanone', 'Chlormethazone', 'Chlormezanon', 'Clormetazanone', 'Clormetazon', 'Phenarol', 'dl-Chlormezanone', 'Myolespen', 'Banabin', 'Clorilax', 'Miorilax', 'Rilansyl', 'Rilaquil', 'Rilassol', 'Supotran', 'Tanafol', 'Trancote', 'Alinam', 'Bisina', 'Rexan', 'Rilax', 'Banabin-sintyal', 'Muskel-Trancopal', 'Mio-sed', 'Banabil-sintyal', '2-(4-Chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide', 'Chlormezanonum', 'Tranrilax', 'Clormezanone', 'Rillasol', 'Suprotan', 'Dichloromezanone', 'Clormezanone [DCIT]', 'Dichloromethazanone', 'Clormezanona', 'Chlomedinon', 'Muskel', 'Lobak', '(+-)-Chlormezanone', '(+-)-Fenarol', 'Chlormezanonum [INN-Latin]', 'Clormezanona [INN-Spanish]', 'chlormezanona', 'C11H12ClNO3S', '2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one', 'WIN 4692', 'Fenaprim', 'Trancopa', 'HSDB 3300', '2-(p-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide', '2-(4-Chlorophenyl)-3-methyl-4-metathiazanone-1,1-dioxide', 'Chlormezanone (Trancopal)', '4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide', '2-(p-Chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide', 'EINECS 201-307-4', '(+)-Chlormezanone', '(-)-Chlormezanone', 'NSC 169108', 'NSC-169108', 'UNII-GP568V9G19', '(+)-Fenarol', '(-)-Fenarol', 'CHEBI:3619', 'DTXSID3022798', 'Chlormezanone, (+)-', 'Chlormezanone, (-)-', 'GP568V9G19', '2-(4-Chlorphenyl)-3-methyl-4-metathiazanon-1,1-dioxid', '4H-1,3-Thiazin-4-one, tetrahydro-2-(p-chlorophenyl)-3-methyl-, 1,1-dioxide', '4BU37OM8KL', '2-(4-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide', '4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-1,1-dioxide', '4H-1,3-Thiazin-4-one, 2-(p-chlorophenyl)tetrahydro-3-methyl-1,1-dioxide', '2-(para-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one, 1,1-dioxide', 'C14WB33Y0S', 'DTXCID502798', 'Chlormezanone 100 microg/mL in Ethanol', 'NCGC00015191-06', 'NCGC00015191-07', 'Rilasol', 'Transanate', '2-(4-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one-1,1-dioxide', 'Chlormezanonum (INN-Latin)', 'Clormezanona (INN-Spanish)', '102818-67-7', 'CHLORMEZANONE (MART.)', 'CHLORMEZANONE [MART.]', 'Chlormezanone [BAN:INN:JAN]', 'Chlormezanone [INN:BAN:JAN]', '4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide, (+)-', '4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide, (-)-', '102818-66-6', 'SMR001456219', 'SR-01000075208', 'TRANCOPAL (TN)', 'Chlormezanone (JAN/INN)', 'CAS-80-77-3', 'Prestwick_736', '(+/-)-chlormezanone', 'MUSKEL-TRANCOPHL', 'Spectrum_000414', '(.+/-.)-Fenarol', 'Prestwick0_000336', 'Prestwick1_000336', 'Prestwick2_000336', 'Prestwick3_000336', 'Spectrum2_001807', 'Spectrum3_001084', 'Spectrum4_001237', 'Spectrum5_001364', 'C-192', 'CHLORMEZANONE [MI]', '(.+/-.)-Chlormezanone', 'Biomol-NT_000277', 'UNII-4BU37OM8KL', 'CHLORMEZANONE [INN]', 'CHLORMEZANONE [JAN]', 'CHLORMEZANONE [HSDB]', 'UNII-C14WB33Y0S', 'Lopac0_000383', 'Oprea1_275911', 'BSPBio_000371', 'BSPBio_002728', 'CHLORMEZANONE [VANDF]', 'KBioGR_001734', 'KBioSS_000894', 'MLS003876813', 'MLS004773972', 'DivK1c_000886', 'SCHEMBL217864', 'SPECTRUM2300062', 'SPBio_001793', 'SPBio_002292', 'CHLORMEZANONE [WHO-DD]', 'BPBio1_000409', 'BPBio1_001189', 'GTPL7323', 'CHEMBL1200714', 'HMS502M08', 'KBio1_000886', 'KBio2_000894', 'KBio2_003462', 'KBio2_006030', 'KBio3_001948', 'WEQAYVWKMWHEJO-UHFFFAOYSA-', 'M03BB02', 'NINDS_000886', 'WEQAYVWKMWHEJO-UHFFFAOYSA-N', 'HMS1569C13', 'HMS2096C13', 'HMS3261M07', 'HMS3266A22', 'HMS3411M15', 'HMS3655N09', 'HMS3675M15', 'HMS3713C13', 'HMS3884E20', 'Pharmakon1600-02300062', 'CHLORMEZANONE [ORANGE BOOK]', 'BCP14385', 'HY-B0353', 'WLN: T6VN DSWTJ B1 CR DG', 'Tox21_110093', 'Tox21_113151', 'Tox21_302197', 'Tox21_500383', 'CCG-39616', 'HB0907', 'MFCD00143951', 'NSC169108', 'NSC759569', 's2021', 'Chlormezanone 1.0 mg/ml in Methanol', '4H-1,3-Thiazin-4-one, 2-(p-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide', 'AKOS000121464', 'AKOS016844064', 'Tox21_110093_1', 'DB01178', 'LP00383', 'NSC-759569', 'SDCCGSBI-0050370.P004', 'IDI1_000886', 'NCGC00015191-03', 'NCGC00015191-04', 'NCGC00015191-05', 'NCGC00015191-08', 'NCGC00015191-09', 'NCGC00015191-10', 'NCGC00015191-13', 'NCGC00015191-22', 'NCGC00024597-02', 'NCGC00024597-03', 'NCGC00024597-04', 'NCGC00024597-05', 'NCGC00024597-06', 'NCGC00255305-01', 'NCGC00261068-01', '2-(p-Chlorphenyl)-3-methyl-1,1-dioxide', 'SBI-0050370.P003', 'AB00052410', 'EU-0100383', 'FT-0623609', 'NS00008711', 'SW196880-3', 'EN300-21186', 'C76585', 'D00268', 'AB00052410_04', 'AB00052410_05', 'Q5102983', 'SR-01000075208-1', 'SR-01000075208-3', 'SR-01000075208-5', 'SR-01000075208-6', 'BRD-A20348246-001-05-9', 'BRD-A20348246-001-08-3', '2-(p-Chlorophenyl)tetrahydro-3-methyl-4H-1,1-dioxide', 'Z104493622', '4H-1, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide', '4H-1, 2-(p-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide', '2-(4-chlorophenyl)-3-methyl-1lambda6,3-thiazinane-1,1,4-trione', '2-(p-Chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-one, 1,1-dioxide', 'InChI=1/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3', 'chlormezanone', 'Chlormezanone', '80-77-3']	273.022642	1.56079	missing	mcebio	pluskal_mce_1D1_F9_id
BZTDTCNHAFUJOG-UHFFFAOYSA-N	BZTDTCNHAFUJOG	O=C(O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	O=C(O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	6-Carboxyfluorescein	"['6-Carboxyfluorescein', '3301-79-9', '6-FAM', 'FLUOS', 'MFCD00036873', 'JHJ853P6SM', 'CHEBI:39073', ""3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid"", ""3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-6-carboxylic acid"", ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-"", ""3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid"", ""3',6'-Dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-"", ""3',6'-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylic acid"", '5(6)-carboxy fluorescein', 'UNII-JHJ853P6SM', 'SCHEMBL20833', 'BIDD:GT0504', 'CHEMBL1614944', 'DTXSID6062965', 'BZTDTCNHAFUJOG-UHFFFAOYSA-N', 'BCP22614', '6-Carboxyfluorescein, ~97% (HPLC)', 'AKOS015901334', 'PB42556', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylicacid, 3',6'-dihydroxy-3-oxo-"", 'AC-28936', 'AS-47134', 'HY-66021', 'PD012214', 'SY057358', 'C2478', 'FT-0621009', 'F12261', 'Q245486', 'J-100061', '2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)terephthalic acid', '6-Carboxyfluorescein', '6-FAM', '3301-79-9']"	376.058303	1.24081	both	mcebio	pluskal_mce_1D1_F9_id
PFGVNLZDWRZPJW-OPAMFIHVSA-N	PFGVNLZDWRZPJW	COC(=O)C(Cc1cc(C(=N)N)ccc1)C(C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1	COC(=O)[C@H](Cc1cc(C(=N)N)ccc1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1	Otamixaban	['Otamixaban', '193153-04-7', 'FXV673', 'FXV-673', 'XRP0673', 'XRP-0673', 'CHEMBL46618', 'RPR130673', 'RPR-130673', 'Methyl (2R,3R)-2-(3-carbamimidoylbenzyl)-3-((4-(1-oxidopyridin-4-yl)benzoyl)amino)butanoate', 'Otamixaban [INN]', '1ksn', 'methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate', 'OTAMIXABAN [MI]', 'OTAMIXABAN [WHO-DD]', 'SCHEMBL52983', 'S173RED00L', 'GTPL10732', 'DTXSID40172917', 'BDBM50114539', 'CS-0345', 'DB06635', 'compound 9c [PMID: 12039587]', 'NCGC00378763-01', 'HY-70035', 'MS-28069', 'NS00068772', 'F83724', 'Q7108427', '(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyridin-4-yl)-benzoylamino]-butyric acid methyl ester', 'FXV 673;FXV-673;FXV673', 'Otamixaban', 'Otamixaban', '193153-04-7']	446.195405	1.87712	both	mcebio	pluskal_mce_1D1_F9_id
NXFFJDQHYLNEJK-CYBMUJFWSA-N	NXFFJDQHYLNEJK	CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1	CS(=O)(=O)c1c2c(cc(F)c1)c1c([C@@H](CC(=O)O)CC1)n2Cc1ccc(Cl)cc1	Laropiprant	['Laropiprant', '571170-77-9', 'MK 0524', 'MK-0524', 'Cardaptive', 'Cordaptive', 'Laropiprant (MK-0524)', 'CHEMBL426559', 'G7N11T8O78', '2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methanesulfonyl-1H,2H,3H,4H-cyclopenta[b]indol-3-yl]acetic acid', '((3R)-4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl)acetic acid', '(-)-((3R)-4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl)acetic acid', 'Cyclopent(b)indole-3-acetic acid, 4-((4-chlorophenyl)methyl)-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-, (3R)-', 'Laropiprant [USAN]', '2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid', 'Tedaptive', 'UNII-G7N11T8O78', 'Laropiprant [USAN:INN:BAN]', 'Cyclopent[b]indole-3-acetic acid, 4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-, (3R)-', 'LAROPIPRANT [MI]', 'LAROPIPRANT [INN]', 'Laropiprant (INN/USAN)', 'Laropiprant; MK-0524', 'LAROPIPRANT [MART.]', 'LAROPIPRANT [WHO-DD]', 'SCHEMBL991107', 'LAROPIPRANT [EMA EPAR]', 'GTPL3356', 'DTXSID60205756', 'CHEBI:135942', 'BCPP000161', 'BCP02136', 'EX-A2099', 'BDBM50205275', 'Laropiprant,CAS:571170-77-9', 'MK0524', 'AKOS030526850', 'AM81247', 'AT34794', 'BCP9000944', 'Cardaptive; MK 0524; MK-0524', 'CS-0539', 'DB11629', 'NCGC00345790-10', 'AC-35835', 'AS-17012', 'HY-50175', 'NS00098961', 'A25234', 'D08940', 'EN300-25916161', 'Q412291', '(R)-2-(4-(4-chlorobenzyl)-7-fluoro-5-(Methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid', '[(3R)-4-(4-chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-acetic acid', 'Laropiprant;(R)-2-(4-(4-chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid', '572874-50-1', 'Laropiprant', 'Laropiprant', '571170-77-9']	435.070735	3.689540000000002	both	mcebio	pluskal_mce_1D1_F9_id
TVQZAMVBTVNYLA-UHFFFAOYSA-N	TVQZAMVBTVNYLA	CC(C(=O)O)c1cc2c(cc1)Oc1c(cccn1)C2	CC(C(=O)O)c1cc2c(cc1)Oc1c(cccn1)C2	pranoprofen	['pranoprofen', '52549-17-4', 'Niflan', 'pyranoprofen', '2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid', 'Elicapric', '2-{5H-chromeno[2,3-b]pyridin-7-yl}propanoic acid', 'Y-8004', 'NSC-759832', '2-(5H-(1)Benzopyrano(2,3-b)pyridin-7-yl)propionic acid', 'CHEMBL367463', 'DTXSID1023497', '2R7O1ET613', '2-(5H-[1]Benzopyrano[2,3-b]pyridin-7-yl)propionic acid', 'NCGC00167980-01', 'DTXCID603497', 'Pranoprofene', 'Pranoprofeno', 'Pranoprofenum', 'Pranoprofen [INN:JAN]', 'Pranoprofene [INN-French]', 'Pranoprofenum [INN-Latin]', 'Pranoprofeno [INN-Spanish]', 'CAS-52549-17-4', 'SR-05000001513', 'BRN 0889798', 'Pransus', 'UNII-2R7O1ET613', 'Pranoprofen;', 'Elicapric (TN)', '2-(5H-(1)Benzopyrano(2,3-b)pyridin-7yl)propionic acid', 'alpha-Methyl-5H-(1)-benzopyrano(2,3-b)pyridine-7-acetic acid', 'alpha-Methyl-5H-(1)benzopyrano(2,3-b)pyridine-7-acetic acid', 'PRANOPROFEN [MI]', 'PRANOPROFEN [INN]', 'PRANOPROFEN [JAN]', 'Pranoprofen (JP17/INN)', 'PRANOPROFEN [MART.]', 'SCHEMBL26008', 'PRANOPROFEN [WHO-DD]', 'CHEBI:32040', 'Pranoprofen, >=98% (HPLC)', '(2S)-2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid', 'TVQZAMVBTVNYLA-UHFFFAOYSA-N', 'HMS2090J03', 'HMS3651G06', 'HMS3714I03', 'HMS3884O16', 'Pharmakon1600-01502324', '5H-(1)Benzopyrano(2,3,-b)pyridine-7-acetic acid, alpha-methyl-', 'BCP11947', 'EX-A5741', 'HY-B0336', 'Tox21_112601', '5H-[1]Benzopyrano[2,3-b]pyridine-7-acetic acid, .alpha.-methyl-', 'AC-697', 'BDBM50286819', 'MFCD00866111', 'NSC759832', 's1960', 'AKOS015918442', 'Tox21_112601_1', 'CCG-213822', 'DB13514', 'NSC 759832', 'NCGC00167980-02', 'AS-12631', 'FT-0652901', 'NS00009807', 'P2778', 'SW199147-2', 'D01578', 'F17350', 'AB01275517-01', 'AB01275517_02', 'AB01275517_03', '2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoicacid', 'Q-201611', 'Q7238394', 'SR-05000001513-1', 'SR-05000001513-2', 'BRD-A64610707-001-01-0', 'i2-(10H-9-Oxa-1-aza-anthracen-6-yl)-propionic acid', '2-(5H-[1]benzopyrano-[2,3-b]pyridin-7-yl)propionic acid', '.ALPHA.-METHYL-5H-(1)BENZOPYRANO(2,3-B)PYRIDINE-7-ACETIC ACID', 'pranoprofen', 'Pranoprofen', '52549-17-4']	255.089543	1.87725	positive	mcebio	pluskal_mce_1D1_F9_id
WPWLFFMSSOAORQ-UHFFFAOYSA-N	WPWLFFMSSOAORQ	CC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2	CC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2	5-Bromo-4-chloro-3-indolyl acetate	['5-Bromo-4-chloro-3-indolyl acetate', '3252-36-6', 'BCDA', '5-bromo-4-chloro-1H-indol-3-yl acetate', '5-Bromo-4-chloroindoxyl acetate', '(5-bromo-4-chloro-1H-indol-3-yl) acetate', 'Esterase chromogenic substrate-1', 'MFCD00037932', '5-Bromo-4-chloro-3-indoxyl-3-acetate', 'X-Acetate;X-3-acetate;5-Bromo-4-chloro-3-indolyl acetate;Acetic acid-(5-bromo-4-chloro-1H-indol-3-yl) ester', '1H-Indol-3-ol, 5-bromo-4-chloro-, 3-acetate', '5-BROMO-4-CHLORO-INDOLYL ACETATE', 'SCHEMBL154466', 'CHEBI:90149', 'DTXSID60186238', '3-Acetoxy-4-chloro-5-bromoindole', 'AMY27037', 'CS-B0598', 'TD8107', '5-bromo-4-chloro-3-indolyl-ace-tate', 'AKOS016003752', 'AC-37013', 'AS-61767', 'HY-52112', 'PD078627', 'SY021723', 'B4830', 'FT-0660580', '1H-Indol-3-ol,5-bromo-4-chloro-,3-acetate', 'B-6244', 'A853808', 'acetic acid-(5-bromo-4-chloro-indol-3-yl ester)', '1H-Indol-3-ol, 5-bromo-4-chloro-, acetate (ester)', 'Q27162356', '5-Bromo-4-chloro-3-indolyl acetate, esterase substrate', '3-Acetoxy-5-bromo-4-chloro-1H-indole', 'DB-068646', '5-Bromo-4-chloro-3-indolyl acetate', 'BCDA', '3252-36-6']	286.934868	2.6182700000000008	negative	mcebio	pluskal_mce_1D1_F9_id
USRHYDPUVLEVMC-FQEVSTJZSA-N	USRHYDPUVLEVMC	CN(C)C(CCOc1cccc2ccccc12)c1ccccc1	CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1	Dapoxetine	"['Dapoxetine', '119356-77-3', '(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine', 'Dapoxetine [INN]', 'Dapoxetinum', 'Dapoxetina', 'Kutub', 'LY 210448', 'LY-210448', 'LY210448', '(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine', 'DTXSID0057627', 'GB2433A4M3', 'Benzenemethanamine, N,N-dimethyl-alpha-[2-(1-naphthalenyloxy)ethyl]-, (alphaS)-', 'C21H23NO', 'Dapoxetinum [INN-Latin]', 'Dapoxetina [INN-Spanish]', 'Dapoxetine (Free Base)', 'Dapoxetin', 'UNII-GB2433A4M3', 'S-(+)-N,N-Dimethyl-a-[2-(naphthalenyloxy)ethyl]benzenemethanamine', 'DAPOXETINE [MI]', 'DAPOXETINE [MART.]', 'DAPOXETINE [WHO-DD]', 'SCHEMBL34479', 'GTPL7901', 'CHEMBL2110900', 'DTXCID1031416', 'CHEBI:135962', 'USRHYDPUVLEVMC-FQEVSTJZSA-N', 'EX-A4045', 'HY-B0304', 'Tox21_113784', 'AKOS015895183', 'Benzenemethanamine, N,N-dimethyl-alpha-(2-(1-naphthalenyloxy)ethyl)-, (+)-', 'DB04884', 'NCGC00253658-01', 'NCGC00253658-02', 'AC-22603', 'AS-72866', 'CAS-119356-77-3', 'NS00010178', 'AB01274725-01', 'AB01274725_02', 'A804264', 'Q424965', 'dimethyl[(1S)-3-(naphthalen-1-yloxy)-1-phenylpropyl]amine', 'N,N-dimethyl-alpha-[2-(1-naphthalenyloxy)ethyl]-Benzenemethanamine', '(+)-(S)-N,N-DIMETHYL-.ALPHA.-(2-(1-NAPHTHYLOXY)ETHYL)BENZYLAMINE', 'BENZENEMETHANAMINE, N,N-DIMETHYL-.ALPHA.-(2-(1-NAPHTHALENYLOXY)ETHYL)-', '(S-(+)-N,N-Dimethyl-a-[2-(naphthalenyloxy)ethyl]benzenemethanamine hydrochloride;D-Dapoxetine hydrochloride', 'Dapoxetine hydrochloride', '(S)-Dapoxetine', '129938-20-1', 'Dapoxetine (hydrochloride)', 'Dapoxetine HCl', 'Priligy', 'Dapoxetine, HCl', '(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine hydrochloride', 'LY-210448 hydrochloride', 'LY210448 HCl', 'Dapoxetine hydrochloride [USAN]', 'U4OHT63MRI', '(+)-Dapoxetine hydrochloride', 'Dapoxetine (as hydrochloride)', 'Dapoxetine hydrochloride (Priligy)', '129938-20-1 (HCl)', 'LY 210448 hydrochloride', 'Dapoxetine hydrochloride (USAN)', '(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride', 'UNII-U4OHT63MRI', 'Dapoxetine .hcl', 'D-dapoxetine HCL', 'C21H23NO.HCl', 'SCHEMBL119037', 'CHEMBL2106574', 'HY-B0304A', 'DTXSID20926531', 'EX-A4046', 'LY-210448 hydrochloride;(S)-N,N-dimethyl-1-phenyl-3-(1-naphthalenyloxy)propanamine hydrochloride', 'DAPOXETINE HYDROCHLORIDE [MI]', 'HB1788', 'MFCD08272809', 's1869', '(+)-(S)-N,N-Dimethyl-alpha-(2-(1-naphthyloxy)ethyl)benzylamine hydrochloride', 'AKOS015889488', 'CCG-267940', 'KS-5240', 'DAPOXETINE HYDROCHLORIDE [MART.]', 'DAPOXETINE HYDROCHLORIDE [WHO-DD]', 'AC-22602', 'BD164348', 'Dapoxetine hydrochloride, >=98% (HPLC)', 'D4761', 'SW219444-1', 'D03649', 'F15016', 'J-005725', 'Q27290682', '(S)-N,N-Dimethyl-3-(1-naphthyloxy)-1-phenyl-1-propylamine Hydrochloride', '(S)-N,N-Dimethyl-3-(1-naphthyloxy)-1-phenylpropylamine Hydrochloride', '(S)-N,N-Dimethyl-alpha-[2-(1-naphthyloxy)ethyl]benzylamine Hydrochloride', '(+)-(S)-N,N-DIMETHYL-.ALPHA.-(2-(1-NAPHTHYLOXY)ETHYL)BENZYLAMINE HYDROCHLORIDE', '(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride.', '(S)-N,N-Dimethyl-?-[2-(1-naphthalenyloxy)ethyl]benzenemethanamine hydrochloride', '(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-aminehydrochloride', 'Benzenemethanamine, N,N-dimethyl-a-[2-(1-naphthalenyloxy)ethyl]-,hydrochloride, (S)-', 'Benzenemethanamine, N,N-dimethyl-alpha-(2-(1-naphthalenyloxy)ethyl)-, hydrochloride, (S)-', 'N,N-Dimethyl-3-[(naphthalen-1-yl)oxy]-1-phenylpropan-1-amine--hydrogen chloride (1/1)', ""(S)-N,N-Dimethyl-<span class='symbol'>alpha</span>-[2-(1-naphthaleny loxy)ethyl]benzenemethanamine hydrochloride"", 'BENZENEMETHANAMINE, N,N-DIMETHYL-.ALPHA.-(2-(1-NAPHTHALENYLOXY)ETHYL)-, HYDROCHLORIDE, (S)-', 'Benzenemethanamine, N,N-dimethyl-alpha-(2-(1-naphthalenyloxy)ethyl)-, hydrochloride, (alphaS)-', 'Dapoxetine', 'Dapoxetine (hydrochloride)', '129938-20-1']"	305.177964	3.9660600000000032	positive	mcebio	pluskal_mce_1D1_F9_id
IGJVFGZEWDGDOO-CQSZACIVSA-N	IGJVFGZEWDGDOO	O=C1Nc2c(CO1)c(C1CCCNC1)cc(-c1c(O)cccc1OCC1CC1)n2	O=C1Nc2c(CO1)c([C@@H]1CCCNC1)cc(-c1c(O)cccc1OCC1CC1)n2	600734-02-9	['600734-02-9', 'Bay 65-1942 (free base)', 'BAY65-1942 free base', 'PD4JW4DP5W', 'CHEMBL516203', '7-[2-(Cyclopropylmethoxy)-6-hydroxyphenyl]-1,4-dihydro-5-(3S)-3-piperidinyl-2H-pyrido[2,3-d][1,3]oxazin-2-one', '(S)-7-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-5-(piperidin-3-yl)-1,4-dihydro-2H-pyrido[2,3-d][1,3]oxazin-2-one', '(S)-7-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-5-(piperidin-3-yl)-1H-pyrido[2,3-d][1,3]oxazin-2(4H)-one', '2H-Pyrido[2,3-d][1,3]oxazin-2-one, 7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-1,4-dihydro-5-(3S)-3-piperidinyl-', 'Bay 65-1942 free base', 'Bay 65-1942(free base)', '(S)-7-(2-(Cyclopropylmethoxy)-6-hydroxyphenyl)-5-(piperidin-3-yl)-1H-pyrido(2,3-d)(1,3)oxazin-2(4H)-one', '2H-Pyrido(2,3-d)(1,3)oxazin-2-one, 7-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-1,4-dihydro-5-((3S)-3-piperidinyl)-', '2H-Pyrido(2,3-d)(1,3)oxazin-2-one, 7-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-1,4-dihydro-5-(3S)-3-piperidinyl-', '2H-Pyrido[2,3-d][1,3]oxazin-2-one, 7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-1,4-dihydro-5-[(3S)-3-piperidinyl]-', '7-(2-(Cyclopropylmethoxy)-6-hydroxyphenyl)-1,4-dihydro-5-(3S)-3-piperidinyl-2H-pyrido(2,3-d)(1,3)oxazin-2-one', 'CS-0624', 'UNII-PD4JW4DP5W', 'Bay-65-1942 hydrochloride', 'SCHEMBL3464191', 'DTXSID90659526', 'BDBM50257011', 'AKOS030526855', 'NCGC00390649-01', 'HY-50949', 'PD118053', 'Bay 65-1942 (free base),CAS:600734-02-9', '(7E)-7-[2-(Cyclopropylmethoxy)-6-oxocyclohexa-2,4-dien-1-ylidene]-5-[(3S)-piperidin-3-yl]-1,4,7,8-tetrahydro-2H-pyrido[2,3-d][1,3]oxazin-2-one', '7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-5-[(3S)-piperidin-3-yl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one', '7-[2-(Cyclopropylmethoxy)-6-hydroxyphenyl]-1,4-dihydro-5-[(3S)-3-piperidinyl]-2H-pyrido[2,3-d][1,3]oxazine-2-one', '600734-06-3', 'Bay 65-1942 (hydrochloride)', 'Bay 65-1942 hydrochloride', 'KINK-1', '2LM458LV8E', '7-[2-(Cyclopropylmethoxy)-6-hydroxyphenyl]-1,4-dihydro-5-[(3S)-3-piperidinyl]-2H-pyrido[2,3-d][1,3]oxazin-2-one hydrochloride', 'BAY65-1942', '(S)-7-(2-(Cyclopropylmethoxy)-6-hydroxyphenyl)-5-(piperidin-3-yl)-1H-pyrido[2,3-d][1,3]oxazin-2(4H)-one hydrochloride', '2H-Pyrido[2,3-d][1,3]oxazin-2-one, 7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-1,4-dihydro-5-[(3S)-3-piperidinyl]-, hydrochloride (1:1)', '7-[2-(Cyclopropylmethoxy)-6-hydroxyphenyl]-5-[(3S)-3-piperidinyl]-1,4-dihydro-2H-pyrido [2,3-d][1,3] oxazin-2-one Hydrochloride', 'Bay 65-1942 HCl salt', '(S)-7-(2-(Cyclopropylmethoxy)-6-hydroxyphenyl)-5-(piperidin-3-yl)-1H-pyrido(2,3-d)(1,3)oxazin-2(4H)-one hydrochloride', '2H-Pyrido(2,3-d)(1,3)oxazin-2-one, 7-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-1,4-dihydro-5-((3S)-3-piperidinyl)-, hydrochloride (1:1)', '2H-Pyrido(2,3-d)(1,3)oxazin-2-one, 7-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-1,4-dihydro-5-(3S)-3-piperidinyl-, monohydrochloride', '2H-Pyrido[2,3-d][1,3]oxazin-2-one, 7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-1,4-dihydro-5-(3S)-3-piperidinyl-, monohydrochloride', '7-(2-(Cyclopropylmethoxy)-6-hydroxyphenyl)-5-((3S)-3-piperidinyl)-1,4-dihydro-2H-pyrido(2,3-d)(1,3)oxazin-2-one hydrochloride', '7-[2-(Cyclopropylmethoxy)-6-hydroxyphenyl]-5-[(3S)-3-piperidinyl]-1,4-dihydro-2H-pyrido[2,3-d][1,3]oxazin-2-one hydrochloride', 'KINK-1 hydrochloride', 'UNII-2LM458LV8E', 'SCHEMBL4500337', 'CS-0623', 'HY-50948', 'MS-27699', 'F84810', 'Bay 65-1942 (HCl salt),CAS:600734-06-3', '(-)-7-[2-(cyclopropylmethoxy)-6-hydroxy-phenyl]-5-[(3S)-3-piperidinyl]-1,4-dihydro-2H-pyrido[2,3-d][1,3]oxazin-2-one hydrochloride', '7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-5-[(3S)-piperidin-3-yl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one;hydrochloride', '600734-02-9', 'Bay 65-1942 (hydrochloride)', '600734-06-3']	395.184506	1.97723	positive	mcebio	pluskal_mce_1D1_F9_id
KNAHARQHSZJURB-UHFFFAOYSA-N	KNAHARQHSZJURB	CCCc1cc(=O)nc(S)[nH]1	CCCc1cc(=O)nc(S)[nH]1	51-52-5	['51-52-5', 'Propylthiouracil', '6-Propyl-2-thiouracil', 'Propacil', '2-Mercapto-6-propylpyrimidin-4-ol', 'Prothiurone', 'Prothyran', 'Procasil', 'Propycil', 'Prothiucil', 'Protiural', 'Thiuragyl', '6-N-Propylthiouracil', 'Prothycil', 'Propyl-Thiorist', 'Propyl-Thyracil', 'Thyreostat II', 'Propythiouracil', 'Propilthiouracil', '6-Propylthiouracil', 'Propyl-Thiorit', '6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one', 'Propylthiorit', '6-Thio-4-propyluracil', '6-N-Propyl-2-thiouracil', 'Propylthiouracile', 'PTU (thyreostatic)', '4-Propyl-2-thiouracil', 'Propiltiouracilo', 'Propylthiouracilum', '2-Mercapto-6-propyl-4-pyrimidone', '2-Mercapto-6-propylpyrimid-4-one', '2-Thio-6-propyl-1,3-pyrimidin-4-one', '2-Thio-4-oxo-6-propyl-1,3-pyrimidine', '6-Propil-tiouracile', 'Uracil, 6-propyl-2-thio-', '6-propyl-2-sulfanylidene-1H-pyrimidin-4-one', 'NSC 6498', '2-Mercapto-4-hydroxy-6-n-propylpyrimidine', '2,3-Dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone', '6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione', '500-50-5', '4(1H)-Pyrimidinone, 2,3-dihydro-6-propyl-2-thioxo-', 'MFCD00006041', 'CHEBI:8502', '6-propyl-2 thiouracil', 'NSC-6498', 'NSC-70461', 'MLS000028494', 'DTXSID5021209', '721M9407IY', 'CAS-51-52-5', 'NCGC00022715-03', 'SMR000058275', 'Propiltiouracile', 'Propiltiouracile [DCIT]', '6-n-Propylthiouracil;6-Propyl-2-thiouracil;PTU', 'WLN: T6MYMVJ BUS F3', '4-Hydroxy-2-mercapto-6-propylpyrimidine', 'DTXCID101209', '6-Propil-tiouracile [Italian]', 'Propiltiouracilo [INN-Spanish]', 'PROPYL THIOURACIL', 'Propylthiouracile [INN-French]', 'Propylthiouracilum [INN-Latin]', '6-Propyl-2-thio-2,3H)-pyrimidinedione', 'CCRIS 544', 'HSDB 3390', 'Propylthiouracil (TN)', 'SR-05000001706', '4(1H)-Pyrimidinone,3-dihydro-6-propyl-2-thioxo-', 'EINECS 200-103-2', '6-(n-Propyl)-2-thiouracil', 'AI3-25477', 'UNII-721M9407IY', '6-propyl-2-sulfanylpyrimidin-4-ol', 'Prestwick_810', '6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one', 'Propylthiouracil [USP:INN:BAN:JAN]', '6-propyl-2-thioxo-1H-pyrimidin-4-one', 'Spectrum_000876', '2-mercapto-6-propylpyrimidin-4(3H)-one', 'Opera_ID_530', '3CJ', 'Prestwick0_000494', 'Prestwick1_000494', 'Prestwick2_000494', 'Prestwick3_000494', 'Spectrum2_001302', 'Spectrum3_001731', 'Spectrum4_000492', 'Spectrum5_001815', '6-Propyl-2-thio-2,4(1H,3H)-pyrimidinedione', '2-THIO-4-HYDROXY-6-N-PROPYL-PYRIMIDINE', 'CHEMBL1518', 'SCHEMBL41239', 'BSPBio_000387', 'BSPBio_003402', 'KBioGR_001003', 'KBioSS_001356', 'PROPYLTHIOURACIL [MI]', 'MLS002303010', 'MLS006011901', 'DivK1c_000268', 'PROPYLTHIOURACIL [INN]', 'PROPYLTHIOURACIL [JAN]', 'SPECTRUM1500515', 'SPBio_001363', 'SPBio_002308', 'PROPYLTHIOURACIL [HSDB]', 'PROPYLTHIOURACIL [IARC]', '6-Propyl-2-thioxo-2, 3-dihydropyrimidin-4(1H)-one', 'BPBio1_000427', 'GTPL6650', 'PROPYLTHIOURACIL [VANDF]', 'PROPYLTHIOURACIL [MART.]', 'SCHEMBL17375339', 'HMS500N10', 'KBio1_000268', 'KBio2_001356', 'KBio2_003924', 'KBio2_006492', 'KBio3_002622', '6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one', 'NSC6498', 'PROPYLTHIOURACIL [USP-RS]', 'PROPYLTHIOURACIL [WHO-DD]', 'PROPYLTHIOURACIL [WHO-IP]', 'NINDS_000268', 'HMS1569D09', 'HMS1766D22', 'HMS1920L22', 'HMS2092E03', 'HMS2096D09', 'HMS2230B22', 'HMS3259M04', 'HMS3371D17', 'HMS3655J07', 'HMS3713D09', 'Pharmakon1600-01500515', 'BCP22165', 'HY-B0346', 'NSC70461', 'Propylthiouracil (JP17/USP/INN)', 'Tox21_110882', 'Tox21_201741', 'Tox21_300280', '2-mercapto-6-propyl-pyrimidin-4-ol', 'AC8761', 'BDBM50133597', 'CCG-39240', 'NSC 70461', 'NSC757302', 's1988', 'STL102645', 'PROPYLTHIOURACIL [EP IMPURITY]', 'PROPYLTHIOURACIL [ORANGE BOOK]', '6-Propyl-2-sulfanyl-4-pyrimidinol #', 'AKOS000120319', 'AKOS001053246', 'AKOS015892537', 'Tox21_110882_1', '2-thio-4-hydroxy-6-n-propylpyrimidine', 'BS-3928', 'DB00550', 'NC00533', 'NSC-757302', 'PROPYLTHIOURACIL [EP MONOGRAPH]', 'PS-3436', '4-hydroxy-6-n-propylpyrimidine-2-thiol', 'IDI1_000268', 'PROPYLTHIOURACIL [USP MONOGRAPH]', '6-Propyl-2-thiouracil, enzyme inhibitor', 'NCGC00016229-01', 'NCGC00016229-02', 'NCGC00016229-03', 'NCGC00016229-04', 'NCGC00016229-05', 'NCGC00016229-06', 'NCGC00016229-07', 'NCGC00016229-08', 'NCGC00016229-09', 'NCGC00016229-10', 'NCGC00016229-11', 'NCGC00016229-13', 'NCGC00016229-14', 'NCGC00090881-01', 'NCGC00090881-02', 'NCGC00090881-03', 'NCGC00178089-01', 'NCGC00178089-02', 'NCGC00183321-01', 'NCGC00254180-01', 'NCGC00259290-01', '2-mercapto-4-hydroxy-6-propyl pyrimidine', 'AC-10795', 'propylthiouracil / 6-Propyl-2-thiouracil', 'SMR003317355', 'SY038617', 'SBI-0051497.P003', 'BB 0242498', 'FT-0621285', 'FT-0695546', 'P0533', 'SW196944-3', 'EN300-35033', 'C07569', 'D00562', '6-propyl-2-sulfanyl-3,4-dihydropyrimidin-4-one', '6-Propyl-2-thiouracil, purum, >=98.0% (T)', 'AB00052082_05', 'AB00052082_06', 'Q377342', 'SR-05000001706-1', 'SR-05000001706-2', 'SR-05000001706-3', 'W-105881', '6-Propyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4 -one', 'BRD-K48168960-001-04-4', 'BRD-K48168960-001-05-1', 'BRD-K48168960-001-08-5', 'Z56922173', 'F1967-1318', 'F2199-0035', 'F3097-4245', '4(1H)-PYRIMIDINONE,6-BUTYL-2,3-DIHYDRO-2-THIOXO-', '6-Propyl-2-thiouracil, VETRANAL(TM), analytical standard', 'Propylthiouracil, European Pharmacopoeia (EP) Reference Standard', 'Propylthiouracil, United States Pharmacopeia (USP) Reference Standard', '6-n-Propylthiouracil; 6-Propyl-2-thiouracil; PTU', '51-52-5', 'Propylthiouracil', '51-52-5']	170.051384	1.7482699999999998	missing	mcebio	pluskal_mce_1D1_F9_id
OVPNQJVDAFNBDN-UHFFFAOYSA-N	OVPNQJVDAFNBDN	O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1	O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1	AT7519	['AT7519', '844442-38-2', 'AT-7519', '4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide', 'AT 7519', 'AT7519 Hydrochloride', '4-(2,6-Dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid piperidin-4-ylamide', 'Cdki at7519', 'N-(4-Piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide', 'AT-7519 free base', 'X1BF92PW9T', '4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide', '1H-Pyrazole-3-carboxamide, 4-((2,6-dichlorobenzoyl)amino)-n-4-piperidinyl', '4-(2,6-Dichlorobenzoylamino)-1H-pyrazole-3-carboxylic acid N-(piperidin-4-yl)amide', '844442-38-2 (free base),', '4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide', 'UNII-X1BF92PW9T', 'LZE', 'C16H17Cl2N5O2', 'OVPNQJVDAFNBDN-UHFFFAOYSA-N', 'pyrazole diamide, 33', 'MLS006010064', 'SCHEMBL955568', 'CHEMBL445813', 'GTPL5662', 'JMC514986 Compound 33', 'SCHEMBL21134171', 'BDBM24654', 'CHEBI:91326', 'DTXSID30233420', 'EX-A225', 'BCPP000381', 'HMS3265A09', 'HMS3265A10', 'HMS3265B09', 'HMS3265B10', 'HMS3654F20', 'BCP02166', 'BDBM50113281', 'MFCD13184820', 'NSC773394', 'NSC799338', 's1524', '4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-5-carboxamide', 'AKOS026674096', 'AKOS037515688', 'BCP9000335', 'CCG-264904', 'CS-0017', 'DB08142', 'NSC-773394', 'NSC-799338', 'SB16654', 'NCGC00263091-01', 'NCGC00263091-02', 'NCGC00263091-15', 'NCGC00263091-16', 'AC-29010', 'AS-19551', 'HY-50940', 'SMR004701224', 'FT-0754016', 'NS00071536', 'SW219609-1', 'J-523077', 'BRD-K13390322-001-01-4', 'Q27074569', 'Z2488957173', '4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide', '4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-pyrazole-3,4-diamido', '4-[(2,6-dichlorobenzene)amido]-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide', '902135-91-5', 'AT7519 HCl', 'AT-7519 HCl', '4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide hydrochloride', 'AT7519 (Hydrochloride)', 'n-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1h-pyrazole-3-carboxamide hydrochloride', '902135-91-5 (HCl)', '4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide HCl', 'AT 7519 hydrochloride salt', '4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;hydrochloride', 'AT-7519 Hydrochloride', 'AT7519.HCl', 'AT 7519 Hydrochloride', 'SCHEMBL953647', 'CHEMBL497478', 'DTXSID50648517', 'EX-A467', 'AT-7519(HCI)', 'PAOFPNGYBWGKCO-UHFFFAOYSA-N', 'BCPP000382', 'BCP01950', 'MFCD14636428', 's7808', 'AKOS026674099', 'AKOS026750206', 'AM81258', 'BCP9000331', 'CCG-268875', 'CS-0699', '4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide,hydrochloride', 'AS-16185', 'HY-50943', 'FT-0705749', 'F11761', 'J-523078', 'N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide HCl', '1H-Pyrazole-3-carboxamide, 4-[(2,6-dichlorobenzoyl)amino]-N-4-piperidinyl-, hydrochloride (1:1)', '4-(2,6-dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid piperidin-4-ylamide hydrochloride', '4-(2,6-dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid piperidin-4-ylamide hydrochloride salt', '4-(2,6-dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid piperidine-4-ylamide hydrochloride', '4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-5-carboxamide--hydrogen chloride (1/1)', 'AT-519', 'AT7519', 'AT7519 (Hydrochloride)', '902135-91-5']	381.07593	1.96057	both	mcebio	pluskal_mce_1D1_F10_id
MBBZMMPHUWSWHV-BDVNFPICSA-N	MBBZMMPHUWSWHV	CNCC(O)C(O)C(O)C(O)CO	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	meglumine	['meglumine', 'N-Methyl-D-glucamine', '6284-40-8', 'N-Methylglucamine', 'Meglumin', '1-Deoxy-1-(methylamino)-D-glucitol', 'N-Methylsorbitylamine', 'D-Glucitol, 1-deoxy-1-(methylamino)-', 'Methylglucamine', 'Meglumina', 'Megluminum', '1-Deoxy-1-methylaminosorbitol', '(2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentaol', '(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', 'Methylglucamin', 'Sorbitol, 1-deoxy-1-methylamino-', 'N-Methyl-D(-)-glucamine', 'd(-)-n-methylglucamine', '6HG8UB2MUY', 'DTXSID0023244', 'CHEBI:59732', 'NSC-7391', 'NSC-52907', 'NSC 7391', 'NSC 52907', 'Megluminum [INN-Latin]', 'Meglumina [INN-Spanish]', 'Glucitol, 1-deoxy-1-(methylamino)-, D-', 'DTXCID503244', 'C7H17NO5', 'UNII-6HG8UB2MUY', 'EINECS 228-506-9', 'NSC52907', 'Meglumine [USP:INN:BAN:JAN]', 'N-methyl-glucamine', 'N-Methyl glucamine', 'NCGC00166125-01', 'CAS-6284-40-8', 'MFCD00004707', 'MEGLUMINE [INN]', 'MEGLUMINE [JAN]', 'MEGLUMINE [II]', 'MEGLUMINE [VANDF]', 'MEGLUMINE [MART.]', 'EC 228-506-9', 'MEGLUMINE [USP-RS]', 'MEGLUMINE [WHO-DD]', 'MEGLUMINE [WHO-IP]', 'SCHEMBL2193', 'BIDD:GT0676', 'METHYLGLUCAMINE [INCI]', 'Meglumine (JP17/USP/INN)', 'N-METHYLGLUCAMINE [MI]', 'MEGLUMINE [ORANGE BOOK]', 'CHEMBL1200570', 'MEGLUMINE [EP MONOGRAPH]', 'MEGLUMINE [USP MONOGRAPH]', 'MEGLUMINUM [WHO-IP LATIN]', '1-deoxy-1-(methylamino)-glucitol', '1-Methylamino-1-deoxy-D-glucitol', 'HMS2089B05', 'HMS3714B10', 'Pharmakon1600-01300029', 'HY-B0342', 'Tox21_112330', 'Tox21_302037', 'NSC759607', 's1974', 'AKOS005167162', 'AKOS015850890', 'N-methyl-1-amino-1-deoxy-D-glucitol', 'Tox21_112330_1', 'AC-4692', 'CCG-220884', 'NSC-759607', 'Meglumine 100 microg/mL in Acetonitrile', 'NCGC00166125-02', 'NCGC00255365-01', 'AC-17087', 'AS-12002', 'SBI-0206683.P002', 'Meglumine, meets USP testing specifications', 'AM20100540', 'M0227', 'SW199350-2', 'D01796', 'AB00430469-03', 'AB00430469_05', 'EN300-2394659', 'A834035', 'Q288875', 'SR-05000001446', 'N-Methyl-D-glucamine, 99.0-100.5% (titration)', 'SR-05000001446-1', 'BRD-K28595280-001-01-1', 'N-Methyl-D-glucamine, Vetec(TM) reagent grade, 99%', 'N-Methyl-D-glucamine, ReagentPlus(R), >=99.0% (T)', 'Z1255485274', '(2R,3R,4R,5S)-6-methylamino-hexane-1,2,3,4,5-pentaol', 'Meglumine, United States Pharmacopeia (USP) Reference Standard', 'N-methyl-(2 (S),3 (R),4 (R),5 (R),6-pentahydroxy-hexyl)-amine', 'Meglumine, Pharmaceutical Secondary Standard; Certified Reference Material', 'N-Methyl-D-glucamine, European Pharmacopoeia (EP) Reference Standard', 'WURCS=2.0/1,1,0/[h2122h_1*NC]/1/', 'Methylglucamine; Meglumin; Methylglucamin', 'meglumine', 'Meglumine', '6284-40-8']	195.110673	-3.3582999999999994	positive	mcebio	pluskal_mce_1D1_F10_id
NGMYNFJANBHLKA-LVKFHIPRSA-N	NGMYNFJANBHLKA	COc1ccc(-c2c(OC3OC(C)C(O)C(O)C3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1	COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1	Baohuoside I	"['Baohuoside I', '113558-15-9', 'Icariside II', 'BAOHUOSIDEI', 'CHEBI:82619', '5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one', 'CHEMBL560116', 'Icarlin II', '4H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-', '5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Icariin-II;Icariside-II', 'Baohuoside-I', 'Icariside-II', 'Icariin-II', 'AMY496', 'SCHEMBL4229321', 'GTPL10686', 'DTXSID40150457', '2h44', 'EX-A6795', 'HY-N0011', 'BDBM50503751', 'AKOS037514560', 'CS-3673', '4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-', 'AC-33977', 'AS-75062', 'anhydroicaritin-3-O-alpha-L-rhamnopyranoside', 'NS00014948', 'Baohuoside I;  Anhydroicaritin;  Icariside II', 'A894345', 'Q-100071', 'Q27156136', ""3,5,7-trihydroxy-4'-methoxy-8-prenylflavone-3-O-rhamnopyranoside"", ""3,5,7-trihydroxy-4'-methoxy-8-prenylflavone-3-O-alpha-L-rhamnopyranoside"", ""3,5,7-Trihydroxy-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranoside; 4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-; 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranosideohuside I; Icariin II; Icariside II"", '5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one', '5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside', ""3,5,7-Trihydroxy-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranoside"", 'MFCD15071140', 'Icariin-II; Icariside-II', 'Baohuoside I', 'Baohuoside I', '113558-15-9']"	514.183897	0.7818999999999998	both	mcebio	pluskal_mce_1D1_F10_id
IQNVEOMHJHBNHC-UHFFFAOYSA-N	IQNVEOMHJHBNHC	C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	AZ5104	['AZ5104', '1421373-98-9', 'AZ-5104', 'N-(5-((4-(1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide', 'Osimertinib metabolite M6', '2DWZ6SE1E1', 'UNII-2DWZ6SE1E1', 'CHEMBL3353411', 'N-(2-{[2-(DIMETHYLAMINO)ETHYL](METHYL)AMINO}-5-{[4-(1H-INDOL-3-YL)PYRIMIDIN-2-YL]AMINO}-4-METHOXYPHENYL)PROP-2-ENAMIDE', '2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-5-((4-(1H-indol-3-yl)-2-pyrimidinyl)amino)-4-methoxyphenyl)-', 'N-(2-((2-(Dimethylamino)ethyl)methylamino)-5-((4-(1H-indol-3-yl)-2-pyrimidinyl)amino)-4-methoxyphenyl)-2-propenamide', 'AZD5104', 'AZ 5104', 'SCHEMBL14663428', 'GTPL11580', 'EX-A824', 'IQNVEOMHJHBNHC-UHFFFAOYSA-N', 'C27H31N7O2', 'AMY16678', 'BCP08428', 'HY-B0793', 'BDBM50029689', 'MFCD28899992', 's7298', 'AKOS025404698', 'CCG-269587', 'CS-5192', 'NCGC00387805-01', 'AC-35989', 'AS-55926', 'N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide', 'FT-0733191', 'F14245', 'A885228', 'N-(2-[2-Dimethylaminoethyl-methylamino]-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)prop-2-enamide', 'N-(5-(4-(1H-Indol-3-yl)pyrimidin-2-ylamino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide', 'N-[2-(2-Dimethylaminoethylmethylamino)-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide', 'DA-45003', 'AZ5104', 'AZ-5104', '1421373-98-9']	485.253923	1.7061100000000005	both	mcebio	pluskal_mce_1D1_F10_id
UKTAZPQNNNJVKR-AKJUYKBHSA-N	UKTAZPQNNNJVKR	O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12	O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12	dolasetron	['dolasetron', '115956-12-2', '1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer', 'MDL-73147', 'Anzemet Cinv', 'DOLASETRON [INN]', '82WI2L7Q6E', 'DOLASETRON [MI]', 'DOLASETRON [HSDB]', 'DOLASETRON [VANDF]', 'DOLASETRON [WHO-DD]', 'SCHEMBL42063', 'SCHEMBL42064', 'BIDD:GT0287', 'CHEMBL2368925', 'DTXSID4048276', 'SCHEMBL24914047', 'CHEBI:94561', 'UKTAZPQNNNJVKR-KJGYPYNMSA-N', 'HMS3886C21', 'HY-B0750', 'LSM-5418', 'BDBM50451546', 's5326', 'AKOS022184758', 'AKOS025404537', 'AKOS037515834', 'CCG-267749', 'CS-3747', 'DB00757', 'NCGC00181048-08', 'AS-74586', 'D5820', '115956-13-3', 'C71510', 'AB00698337-03', 'EN300-27034771', 'SR-05000001488', 'Q-101000', 'Q1829318', 'SR-05000001488-1', 'BRD-K28029915-001-02-2', 'Q27166396', '(1s,3R,5r,7S)-10-oxo-8-azatricyclo[5.3.1.0,3,8]undecan-5-yl 1H-indole-3-carboxylate', '(1s,3R,5s,7S)-10-oxo-8-azatricyclo[5.3.1.0(3),?]undecan-5-yl 1H-indole-3-carboxylate', '(2R,6R,8R,9aS)-3-oxooctahydro-2H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate', '[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate', 'rel-(5s,6R,8r,9aS)-3-Oxooctahydro-1H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate', '(2,6,8,9a)-octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl-1Hindole-3-carboxylate monomethanesulfonate, monohydrate', '1H-INDOLE-3-CARBOXYLIC ACID, OCTAHYDRO-3-OXO-2,6-METHANO-2H-QUINOLIZIN-8-YL ESTER, (2.ALPHA.,6.ALPHA.,8.ALPHA.,9A.BETA.)-', 'indole-3-carboxylic acid, ester with (8R)-hexahydro-8-hydroxy-2,6-methano-2H-quinolizin-3(4H)-one', '(2alpha,6alpha,8alpha,9abeta)-octahydro-3-oxo-2,6-methano-2h-quinolizin-8-yl-1h-indole-3-carboxylate', '139014-62-3', 'dolasetron', 'Dolasetron', '115956-12-2']	324.147393	2.03587	both	mcebio	pluskal_mce_1D1_F10_id
ZBNARPCCDMHDDV-UHFFFAOYSA-N	ZBNARPCCDMHDDV	Cc1c(N=Nc2c(O)c3c(N)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)ccc(-c2cc(C)c(N=Nc3c(O)c4c(N)cc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)cc2)c1	Cc1c(N=Nc2c(O)c3c(N)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)ccc(-c2cc(C)c(N=Nc3c(O)c4c(N)cc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)cc2)c1	Trypan Blue free acid	"['Trypan Blue free acid', 'TRYPAN BLUE', 'Niagara Blue 3B', '2538-83-2', 'Trypane Blue', '768N7QO4KH', 'CHEBI:78900', 'Diamineblue', 'Dianilblau', 'Pyrotropblau', 'Parkibleu', 'Parkipan', 'Bleu diamine', 'Chloramine Blue', 'Tripan Blue', 'Benzaminblau 3B', 'Chloramiblau 3B', 'Azirdinblau 3B', 'Bleu trypane N', 'Benzanil Blue R', 'Diaminblau 3B', 'Directblau 3B', 'Triazolblau 3BX', 'Benzoblau 3B', 'Congoblau 3B', 'Dianilblau H3G', 'Renolblau 3B', 'Bleu directe 3B', 'Trypan Blue BPC', 'Amidine Blue 4B', 'Azidine Blue 3B', 'Diamine Blue 3B', 'Diazine Blue 3B', 'Pyrazol Blue 3B', 'Bleue diretto 3B', 'Diazol Blue 3B', 'Direct Blue 3B', 'Bencidal Blue 3B', 'Dianil Blue H3G', 'Diphenyl Blue 3B', 'Direct Blue 3BX', 'Direct Blue D3B', 'Direct Blue H3G', 'Direct Blue M3B', 'Paramine Blue 3B', 'Azurro diretto 3B', 'Benzo Blue 3B', 'Blue EMB', 'Congo Blue 3B', 'Naphthaminblau 3BX', 'Orion Blue 3B', 'Benzamine Blue 3B', 'Chlorazol Blue 3B', 'Cresotine Blue 3B', 'Amanil Sky Blue R', 'Benzanil Blue 3BN', 'Hispamin Blue 3BX', 'Centraline Blue 3B', 'Chloramine Blue 3B', 'Bleu diazole N 3B', 'Diaphtamine Blue TH', 'Pontamine Blue 3BX', 'Blue 3B', 'Brasilamina Blue 3B', 'Brasilazina Blue 3B', 'Directakol Blue 3BL', 'Naphtamine Blue 3BX', 'Naphthamine Blue 3BX', 'Chrome Leather Blue 3B', 'Trianol Direct Blue 3B', '72-57-1', ""3,3'-((3,3'-Dimethyl-[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl))bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid)"", 'NSC11247', 'trypan blue acid', 'C.I. Direct Blue', 'trypan blue sulfonic acid', 'UNII-768N7QO4KH', 'C.I. Direct Blue 14 parent', 'CHEMBL1089641', 'CHEMBL1206040', 'DTXSID8048313', 'SCHEMBL12234090', 'SCHEMBL15497820', 'ZBNARPCCDMHDDV-UHFFFAOYSA-N', 'DB09158', 'EN300-28265993', 'Q419642', ""2,7-NAPHTHALENEDISULFONIC ACID, 3,3'-((3,3'-DIMETHYL(1,1'-BIPHENYL)-4,4'-DIYL)BIS(AZO))BIS(5-AMINO-4-HYDROXY-"", ""2,7-Naphthalenedisulfonic acid, 3,3'-[(3,3'-dimethyl-4,4'-biphenylylene)bis(azo)]bis(5-amino-4-hydroxy-"", ""3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid)"", ""5-amino-3-[(1E)-2-{4'-[(1E)-2-(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid"", '5-amino-3-[(E)-[4-[4-[(E)-(8-amino-1-hydroxy-3,6-disulfo-2-naphthyl)azo]-3-methyl-phenyl]-2-methyl-phenyl]azo]-4-hydroxy-naphthalene-2,7-disulfonic acid', '5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid', ""3,3'-[(3,3'-Dimethyl-4,4'-biphenylylene)bisazo]bis(4-hydroxy-5-aminonaphthalene-2,7-disulfonic acid)"", 'Diphenyl Blue', ""2,7-Naphthalenedisulfonic acid,3,3'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxy-, tetrasodium salt"", 'AKOS040744064', 'Direct Blue 14', 'Trypan Blue free acid', 'Diphenyl Blue', '72-57-1']"	872.054634	1.6832400000000012	missing	mcebio	pluskal_mce_1D1_F10_id
NNULBSISHYWZJU-LLKWHZGFSA-N	NNULBSISHYWZJU	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1	ceftizoxime	['ceftizoxime', '68401-81-0', 'Ceftizoxima', 'Ceftizoximum', 'Cefizox', 'Ceftizoximum [INN-Latin]', 'Ceftizoxima [INN-Spanish]', 'Epocelin', 'Ceftizoxime (INN)', 'syn-7-(2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid', 'FK-749', 'C43C467DPE', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SKF-88373', 'CHEBI:553473', 'MFCD00072000', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Ceftix', 'CEFTIZOXIME [INN]', 'Ceftizoxime [INN:BAN]', '(E)-Ceftizoxime', 'UNII-C43C467DPE', '(6R,7R)-7-(((2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-METHOXYIMINOACETYL)AMINO)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '68403-31-6', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)-2Z-(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxyamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-carbonsaeure-7-(Z)-(O-methyloxim)', 'FR-13479', 'CEFTIZOXIME [MI]', 'CEFTIZOXIME [JAN]', 'CHEMBL528', 'CEFTIZOXIME [VANDF]', 'SCHEMBL37504', 'CEFTIZOXIME [USP-RS]', 'CEFTIZOXIME [WHO-DD]', 'DTXSID5022772', 'BDBM237182', '(6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'HY-B1596', 's4812', 'AKOS025310621', 'CCG-268439', 'DB01332', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '1ST12023', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4- thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R-(6-alpha,7-beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-', '7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylic acid', 'C2622', 'CS-0013519', 'C06890', 'D07658', 'A836131', 'EN300-21584677', '(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-imino-3H-thiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-', 'Ceftisomin', 'CZX', 'ceftizoxime', 'Ceftizoxime', '68401-81-0']	383.035811	-0.9911199999999988	positive	mcebio	pluskal_mce_1D1_F10_id
SGEWCQFRYRRZDC-VPRICQMDSA-N	SGEWCQFRYRRZDC	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Vitexin	"['Vitexin', '3681-93-4', 'Apigenin 8-C-glucoside', '8-beta-D-Glucopyranosyl-apigenin', 'EINECS 222-963-8', 'UNII-9VP70K75OK', 'ORIENTOSIDE', 'VITEXINA', 'VITEXINE', '9VP70K75OK', 'Apigenin-8-C-glucoside', 'CHEBI:16954', ""Flavone, 8-D-glucosyl-4',5,7-trihydroxy-"", '4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-beta-D-glucopyranosyl-2-(4-hydroxyphenyl)-', 'DTXSID90190287', 'MFCD00017456', '8C-hexosyl apigenin', 'VITEXIN (USP-RS)', 'VITEXIN [USP-RS]', '4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-', '5,7-dihydroxy-2-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one', 'Vitxein', '5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', '8-glycosylapigenin', '(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol', '4H-1-Benzopyran-4-one, 8-.beta.-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-', '8-glycosyl-apigenin', '8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '(1S)-1,5-anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl)-D-glucitol', 'Vitexin,(S)', 'VITEXIN [INCI]', 'VITEXIN [WHO-DD]', 'Vitexin, analytical standard', 'SCHEMBL25277', 'CHEMBL487417', 'DTXCID00112778', 'SGEWCQFRYRRZDC-VPRICQMDSA-N', 'Apigenin 8-C-.beta.-D-glucoside', 'HY-N0013', 'BDBM50362886', 'HB4123', 's9192', 'AKOS025311479', 'AC-6086', 'CCG-208516', 'NCGC00163642-01', 'Vitexin 100 microg/mL in Acetone:Water', '5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one', 'AS-55909', '(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-', '1ST158047', 'CS-0007090', 'NS00018314', 'APIGENIN-8-C-.BETA.-D-GLUCOPYRANOSIDE', 'C01460', 'Q259075', 'Vitexin, primary pharmaceutical reference standard', 'Q-100437', '8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-', ""5,7,4'-Trihydroxyflavone 8-C-.beta.-D-glucopyranoside"", 'VITEXIN (CONSTITUENT OF HAWTHORN LEAF WITH FLOWER)', ""FLAVONE, 8-beta-D-GLUCOPYRANOSYL-4',5,7-TRIHYDROXY-"", 'Vitexin, United States Pharmacopeia (USP) Reference Standard', ""FLAVONE, 8-.BETA.-D-GLUCOPYRANOSYL-4',5,7-TRIHYDROXY-"", '4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-.beta.-D-glucopyranosyl-2-(4-hydroxyphenyl)-', 'ACT02625', 'Vitexin', 'Vitexin', '3681-93-4']"	432.105647	-1.2587900000000003	both	mcebio	pluskal_mce_1D1_F10_id
JVTZFYYHCGSXJV-UHFFFAOYSA-N	JVTZFYYHCGSXJV	COc1c(O)cc(C=O)cc1	COc1c(O)cc(C=O)cc1	3-Hydroxy-4-methoxybenzaldehyde	['3-Hydroxy-4-methoxybenzaldehyde', 'ISOVANILLIN', '621-59-0', 'Isovanilline', '5-Formylguaiacol', '3-Hydroxy-p-anisaldehyde', 'Benzaldehyde, 3-hydroxy-4-methoxy-', '3-Hydroxy-4-methoxy-benzaldehyde', '3-Hydroxyanisaldehyde', 'Isovanicaline', 'iso-Vanillin', 'p-Anisaldehyde, 3-hydroxy-', '3-hydroxy-4-anisaldehyde', 'Oxy-3 methoxy-4 benzaldehyde', '4-Methoxy-3-hydroxybenzaldehyde', 'MFCD00003369', '3-hydroxy-4-methoxy benzaldehyde', '5-formyl-2-methoxyphenol', '3-Hydroxy-para-anisaldehyde', 'CHEMBL275563', 'isovanilin', 'DTXSID7049423', '4A9N90H9X6', 'NSC-82996', '3-Hydroxy-4-methoxybenzaldehyde-d3', 'Oxy-3 methoxy-4 benzaldehyde [French]', 'EINECS 210-694-9', 'NSC 82996', 'BRN 1073021', 'isovaniline', 'UNII-4A9N90H9X6', 'ISOVANILLIC ALDEHYDE', 'WLN: VHR CQ DO1', 'Isovanillin, >=95.0%', 'NCIOpen2_001085', 'SCHEMBL70256', '4-08-00-01764 (Beilstein Handbook Reference)', 'MLS000574853', '3-hydroxy4-methoxybenzaldehyde', 'm-hydroxy-p-methoxybenzaldehyde', '3-hydroxy-4methoxy-benzaldehyde', '4-methoxy-5-hydroxybenzaldehyde', 'DTXCID6029383', '4-Methoxy-3-hydroxy-benzaldehyde', 'CHEBI:193161', '3-hydroxy-4-methoxy- benzaldehyde', 'HMS2194I16', 'HMS3348H19', 'AMY40113', 'HY-I0637', 'NSC82996', 'Tox21_202858', 'AC-541', 'BDBM50240367', 's4943', 'AKOS000120260', '3-Hydroxy-4-methoxybenzaldehyde, 99%', 'CCG-266226', 'CS-W009023', 'PS-4589', 'NCGC00247609-01', 'NCGC00260404-01', 'CAS-621-59-0', 'SMR000156287', 'SY001500', 'FT-0615821', 'FT-0615853', 'FT-0669804', 'H0263', 'I0519', 'NS00022524', 'EN300-20433', 'A833619', 'Q412986', 'Q-100718', 'F1995-0251', 'Z104478184', 'InChI=1/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H', 'Isovanillin-2,5,6-[d3]', 'BBL023550', 'STK400134', 'DB-010058', '3-Hydroxy-4-methoxybenzaldehyde', 'Isovanillin', '621-59-0']	152.047344	0.2337699999999999	missing	mcebio	pluskal_mce_1D1_F10_id
BZKPWHYZMXOIDC-UHFFFAOYSA-N	BZKPWHYZMXOIDC	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	acetazolamide	['acetazolamide', '59-66-5', 'Diamox', 'Acetamox', 'Nephramide', 'Glaupax', 'N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide', 'Acetazolamid', 'Defiltran', 'Phonurit', 'Donmox', 'Edemox', 'Didoc', 'Diuriwas', 'Cidamex', 'Diacarb', 'Diluran', 'Dehydratin', 'Natrionex', 'Nephramid', 'Diakarb', 'Diuramid', 'Diutazol', 'Duiramid', 'Eumicton', 'Fonurit', 'Vetamox', 'Glupax', 'SK-acetazolamide', '5-Acetamido-1,3,4-thiadiazole-2-sulfonamide', 'Acetazolamidum', 'Acetazoleamide', 'Acetozalamide', 'Diureticum-holzinger', 'Acetamidothiadiazolesulfonamide', 'Acetazolamida', 'Glaumox', 'Diamox Sequels', '4-Diamox', 'Atenezo', 'Carbonic Anhydrase Inhibitor No. 6063', '2-Acetylamino-1,3,4-thiadiazole-5-sulfonamide', 'Acetamide, N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]-', '2-Acetamido-5-sulfonamido-1,3,4-thiadiazole', 'Acetazolamidum [INN-Latin]', 'N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide', 'Acetazolamida [INN-Spanish]', 'CCRIS 5811', 'NSC 145177', 'HSDB 3002', '1,3,4-Thiadiazole-2-sulfonamide, 5-acetamido-', 'Carbonic anhydrase inhibitor 6063', 'EINECS 200-440-5', 'UNII-O3FX965V0I', '5-Acetamide-1,3,4-thiadiazole-2-sulfonamide', 'N-(5-(Aminosulfonyl)-1,3,4-thiadiazol-2-yl)acetamide', 'NSC-145177', 'O3FX965V0I', 'DTXSID7022544', 'CHEBI:27690', 'AI3-52458', 'Acetazolamide (Standard)', 'CHEMBL20', 'MFCD00003105', 'Diamox (TN)', 'Acetamide, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-', 'MLS000028435', 'DTXCID002544', 'Acetamide, N-(5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl)-', '5-acetylamino-1,3,4-thiadiazole-2-sulfonamide', 'Acetazolamide [USP:INN:BAN:JAN]', 'L 579486', 'NSC145177', 'CAS-59-66-5', 'NCGC00015074-10', 'Acetazolamine', 'Atenezol', 'SMR000058394', 'Acetazolamidum (INN-Latin)', 'Acetazolamida (INN-Spanish)', 'ACETAZOLAMIDE (MART.)', 'ACETAZOLAMIDE [MART.]', 'ACETAZOLAMIDE (USP-RS)', 'ACETAZOLAMIDE [USP-RS]', 'N-(5-[Aminosulfonyl]-1,3,4-thiadiazol-2-yl)acetamide', 'N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide', 'ACETAZOLAMIDE (EP IMPURITY)', 'ACETAZOLAMIDE [EP IMPURITY]', 'Acetazolamide (USP:INN:BAN:JAN)', 'ACETAZOLAMIDE (EP MONOGRAPH)', 'ACETAZOLAMIDE [EP MONOGRAPH]', 'ACETAZOLAMIDE (USP MONOGRAPH)', 'ACETAZOLAMIDE [USP MONOGRAPH]', 'Acetazolamide (AAZ)', 'SR-01000000065', 'N-(5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl)acetamide', 'Prestwick_4', '1azm', '1yda', '1ydb', '1ydd', '1zsb', '2xtk', '3czv', '3ucj', 'Acetazolamide, 5', 'Acerazolamide, AAZ', 'Acetazolamide, AAZ', 'Acetazolamide, AZA', 'Acetazolamide, AZM', 'ACETAZIDE', 'ATENAZOL', 'Spectrum_000018', '1jd0', '2h4n', '2uy4', '3dc3', '3hs4', '3ml5', '4g0c', 'Opera_ID_288', 'AZA2', 'Prestwick0_000003', 'Prestwick1_000003', 'Prestwick2_000003', 'Prestwick3_000003', 'Spectrum2_000082', 'Spectrum3_000284', 'Spectrum4_000139', 'Spectrum5_000738', 'Lopac-A-6011', 'ACETAZOLAMIDE [MI]', 'A 6011', 'ACETAZOLAMIDE [INN]', 'ACETAZOLAMIDE [JAN]', 'ACETAZOLAMIDE [HSDB]', 'Lopac0_000039', 'SCHEMBL23219', 'ACETAZOLAMIDE [VANDF]', 'BSPBio_000005', 'BSPBio_001788', 'KBioGR_000558', 'KBioSS_000358', 'MLS001148438', 'Acetazolamide Extended-Release', 'BIDD:GT0643', 'DivK1c_000017', 'SPECTRUM1500102', 'N-(5-Sulfamoyl-[1,3,4]thiadiazol-2-yl)-acetamide', 'SPBio_000004', 'SPBio_001926', 'ACETAZOLAMIDE [WHO-DD]', 'ACETAZOLAMIDE [WHO-IP]', 'BPBio1_000007', 'GTPL6792', 'Acetazolamide, >=99%, powder', 'SCHEMBL11049053', 'BDBM10880', 'BZKPWHYZMXOIDC-UHFFFAOYSA-', 'HMS500A19', 'HY-B0782R', 'KBio1_000017', 'KBio2_000358', 'KBio2_002926', 'KBio2_005494', 'KBio3_001288', 'Acetazolamide (JP17/USP/INN)', 'AMY3289', 'N-[5-(Aminosulfonyl)-1,3,4-thiadiozol-2-yl]-Acetamide', 'S01EC01', 'Acetazolamide, analytical standard', 'NINDS_000017', 'HMS1568A07', 'HMS1920A05', 'HMS2091G05', 'HMS2095A07', 'HMS2232G23', 'HMS3259I13', 'HMS3260G19', 'HMS3370P01', 'HMS3712A07', 'HMS3744A21', 'Pharmakon1600-01500102', 'WLN: T5NN DSJ CSZW EMV1', 'ACETAZOLAMIDE [ORANGE BOOK]', 'BCP29616', 'HY-B0782', 'Tox21_110078', 'Tox21_201559', 'Tox21_302773', 'Tox21_500039', 'CCG-38900', 'NSC755854', 's4506', 'ACETAZOLAMIDUM [WHO-IP LATIN]', 'AKOS000715163', 'Tox21_110078_1', 'CS-3568', 'DB00819', 'LP00039', 'NC00491', 'NSC-755854', 'SDCCGSBI-0050028.P005', 'IDI1_000017', 'NCGC00015074-01', 'NCGC00015074-02', 'NCGC00015074-03', 'NCGC00015074-04', 'NCGC00015074-05', 'NCGC00015074-06', 'NCGC00015074-07', 'NCGC00015074-08', 'NCGC00015074-09', 'NCGC00015074-11', 'NCGC00015074-12', 'NCGC00015074-14', 'NCGC00015074-15', 'NCGC00015074-17', 'NCGC00015074-22', 'NCGC00023455-03', 'NCGC00023455-04', 'NCGC00023455-05', 'NCGC00023455-06', 'NCGC00023455-07', 'NCGC00256374-01', 'NCGC00259108-01', 'NCGC00260724-01', 'AC-12779', 'AS-13169', 'SBI-0050028.P004', '2-Acetamido-5-sulfonamido-1,4-thiadiazole', '5-Acetamide-1,4-thiadiazole-2-sulfonamide', '5-Acetamido-1,3,4-thiadiazol-2-sulfonamide', 'AB00051906', 'CS-0694998', 'EU-0100039', 'NS00008947', '1,4-Thiadiazole-2-sulfonamide, 5-acetamido-', 'CARBONIC ANHYDRASE INHIBITOR NO 6063', 'C06805', 'D00218', 'D88526', 'EN300-119493', 'AB00051906_15', 'A832415', 'N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanamide', 'Q413690', 'Q-200579', 'Q-200580', 'SR-01000000065-2', 'SR-01000000065-4', 'SR-01000000065-6', '1,3,4-THIADIAZOLE-2-SULFONAMIDE, 5-ACETAMIDO', '2-ACETAMIDO-1,3,4-THIADIAZOLE-5-SULFONAMIDE', 'BRD-K43457670-001-22-9', 'BRD-K43457670-001-26-0', 'Z277559108', '(1z)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidic acid', 'Acetazolamide, European Pharmacopoeia (EP) Reference Standard', 'Acetazolamide, United States Pharmacopeia (USP) Reference Standard', 'Acetazolamide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Acetazolamide, Pharmaceutical Secondary Standard; Certified Reference Material', '124442-28-0', 'InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)', '(non-d)Acetazolamide-13C2-d3', 'ALBB-023617', 'DB-053437', 'N - (5 - Sulfamoyl - 1,3, 4 - thiadiazol - 2 - yl) acetamide', 'acetazolamide', 'Acetazolamide', '59-66-5']	221.988132	-1.34472	negative	mcebio	pluskal_mce_1D1_F10_id
PFURGBBHAOXLIO-PHDIDXHHSA-N	PFURGBBHAOXLIO	OC1CCCCC1O	O[C@@H]1CCCC[C@H]1O	trans-1,2-Cyclohexanediol	['trans-1,2-Cyclohexanediol', 'trans-Cyclohexane-1,2-diol', '1460-57-7', '(1R,2R)-cyclohexane-1,2-diol', '1072-86-2', '(1R,2R)-trans-1,2-Cyclohexanediol', '1,2-Cyclohexanediol, (1R,2R)-rel-', '1,2-Cyclohexanediol, (1R,2R)-', 'trans-1,2-Dihydroxycyclohexane', '(1r,2r)-1,2-cyclohexanediol', '8W5CKZ32GP', '89G7G95Z1Y', '(R,R)-trans-1,2-Cyclohexanediol', '1,2-Cyclohexanediol, trans-', '1,2-Cyclohexanediol, (1R-trans)-', 'J36.939J', '1,2-Cyclohexanediol, (1R,2R)-(-)-', 'R,R-1,2-cyclohexanediol', '(-)-trans-(1R,2R)-1,2-Dihydroxycyclohexane', 'rac-trans-1,2-cyclohexanediol', 'trans-1,2-cyclohexandiol', '1,2-trans-Cyclohexanediol', 'trans-2-Hydroxycyclohexanol', '(+/-)-trans-1,2-cyclohexanediol', 'UNII-89G7G95Z1Y', 'NSC-34836', 'NSC-150568', 'EINECS 215-956-6', 'NSC 34836', 'AI3-06458', 'UNII-8W5CKZ32GP', '1beta,2alpha-Cyclohexanediol', 'SCHEMBL379845', '( inverted exclamation markA)-trans-1,2-Cyclohexanediol', 'DTXSID7075347', 'BDBM36071', 'CHEBI:16931', 'PFURGBBHAOXLIO-PHDIDXHHSA-N', 'trans-1,2-Cyclohexanediol, 98%', 'AM9724', 'MFCD00066430', 'rac-(1R,2R)-cyclohexane-1,2-diol', 'rel-(1R,2R)-cyclohexane-1,2-diol', 'AKOS004909647', 'AKOS015855400', 'CS-W011230', 'DS-2782', 'HY-W010514', 'PS-6065', '1.BETA.,2.ALPHA.-CYCLOHEXANEDIOL', 'J237.203G', '(1R,2R)-trans-1,2-Cyclohexanediol, 99%', 'NS00024768', 'C03739', 'EN300-249989', 'EN300-250490', 'O12154', 'J-001751', 'W-108130', 'Q27102137', 'Z2240998867', '(1R,2R)-trans-1,2-Cyclohexanediol, puriss., >=99.0% (sum of enantiomers, GC)', 'InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s', '1,2-Cyclohexanediol,(1R,2R)-', 'trans-1,2-Cyclohexanediol', 'trans-Cyclohexane-1,2-diol', '1460-57-7']	116.08373	0.2822	missing	mcebio	pluskal_mce_1D1_F11_id
GLAAQZFBFGEBPS-UHFFFAOYSA-N	GLAAQZFBFGEBPS	COc1c(O)ccc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)c1	COc1c(O)ccc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)c1	Jaceosidin	"['Jaceosidin', '18085-97-7', '5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one', 'CHEBI:66103', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-', '5U4Y68G678', '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one', '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one', 'JACEOSIDINE', 'JASEOCIDIN', 'CHEMBL487601', 'SCHEMBL3960077', 'UNII-5U4Y68G678', 'BDBM84984', 'DTXSID00171022', 'GLAAQZFBFGEBPS-UHFFFAOYSA-N', 'BCP10203', 'EX-A7727', 'HY-N0831', 'LMPK12111235', 'MFCD01081948', 'SC3961', 'ZB1886', 'AKOS015917411', 'AC-7927', 'AS-73451', 'CS-0009862', 'FT-0686647', 'NS00116337', 'S0931', 'Q-100215', ""FLAVONE, 4',5,7-TRIHYDROXY-3',6-DIMETHOXY-"", 'Q27134618', 'B0005-464792', '5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one #', ""4',5,7-Trihydroxy-3',6-dimethoxyflavone"", '4,5,7-Trihydroxy-3,6-dimethoxyflavone', 'Jaceosidin', 'Jaceosidin', '18085-97-7']"	330.073953	0.3733999999999998	both	mcebio	pluskal_mce_1D1_F11_id
VLEUZFDZJKSGMX-ONEGZZNKSA-N	VLEUZFDZJKSGMX	COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1	COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1	Pterostilbene	"['Pterostilbene', '537-42-8', 'trans-pterostilbene', '4-(3,5-Dimethoxystyryl)phenol', '4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol', '(E)-4-(3,5-dimethoxystyryl)phenol', '18259-15-9', ""3',5'-Dimethoxy-4-stilbenol"", 'pterostilbene, (E)-', '4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol', ""3,5-Dimethoxy-4'-hydroxy-trans-stilbene"", 'pterostilben', ""3',5'-dimethoxy-resveratrol"", 'UNII-26R60S6A5I', ""trans-3,5-dimethoxy-4'-hydroxystilbene"", 'CHEBI:8630', '26R60S6A5I', ""3,5-Dimethoxy-4'-hydroxystilbene"", '4-((E)-2-(3,5-dimethoxyphenyl)ethenyl)phenol', 'Phenol, 4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-', 'CHEMBL83527', ""4-Stilbenol, 3',5'-dimethoxy-, (E)-"", 'DTXSID9041106', '(Z)-Pterostilbene', ""(E)-3',5'-dimethoxy-4-stilbenol"", 'MFCD00238710', 'EH-301 COMPONENT PTEROSTILBENE', ""(E)-4'-hydroxy-3,5-dimethoxystilbene"", ""4'-Hydroxy-3,5-dimethoxy-trans-stilbene"", 'Phenol, 4-[2-(3,5-dimethoxyphenyl)ethenyl]-', '(E)-1-hydroxy-4-(3,5-dimethoxy)styrylbenzene', '4-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]phenol', '4-(2-(3,5-Dimethoxyphenyl)ethenyl)phenol', 'phenol, 4-((1E)-2-(3,5-dimethoxyphenyl)ethenyl)-', 'Phenol, 4-(2-(3,5-dimethoxyphenyl)ethenyl)-, (E)-', '4-((1E)-2-(3,5-DIMETHOXYPHENYL)ETHENYL)PHENOL', 'trans-1-(3,5-Dimethoxyphenyl)-2-(4-hydroxyphenyl)ethylene', 'SMR000440694', '4-[2-(3,5-dimethoxyphenyl)ethenyl]phenol', '4-((E)-2-(3,5-dimethoxyphenyl)vinyl)phenol', 'Pterostilbene, Pterocarpus marsupium', 'pTeroPure', ""3',5'-dimethoxy-4E-stilbenol"", 'Tero-STILL-bean', ""3',5'-dimethoxy-4trans-stilbenol"", 'CPD000440694', 'Phenol, 4-[(1Z)-2-(3,5-dimethoxyphenyl)ethenyl]-', '4trans-(2-(3,5-dimethoxyphenyl)ethenyl)phenol', 'SCHEMBL20063', 'MLS000759434', 'MLS000863581', 'MLS001424135', 'SCHEMBL563218', 'PTEROSTILBENE [WHO-DD]', 'GTPL2681', 'MEGxp0_000345', 'DTXCID7021106', 'ACon1_000305', ""4'-hydroxy-3,5-dimethoxystilbene"", 'HMS2051B10', 'HMS2270J16', 'AMY24840', 'BCP22675', 'HY-N0828', 'BDBM50131688', 'LMPK13090015', 'NSC613735', 's3937', ""4''-hydroxy-3,5-dimethoxy stilbene"", 'AKOS000277651', 'AKOS025310510', 'AC-5283', 'CCG-101015', 'CS-W008773', 'NC00265', 'NSC-613735', 'Pterostilbene, >=97% (HPLC), solid', 'NCGC00180691-01', 'AS-13710', 'LS-14484', ""3,5-Dimethoxy-4''-hydroxyl-trans-stilbene"", 'BB 0262300', 'NS00032832', 'P1924', '4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-phenol', 'Phenol,4-[2-(3,5-dmethoxyphenyl)ethenyl]-', 'E 4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-phenol', '4-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-phenol', 'A829757', 'EN300-18388389', 'J-523927', 'Q2908011', 'W-203025', 'Z2065715198', '4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol;Pterostilbene', '1318852-41-3', '441351-32-2', '3RL', '3,5-Di-O-Methylresveratrol', 'ACT03896', 'ALBB-013778', '4-?[2-?(3,?5-?dimethoxyphenyl)?ethenyl]?-Phenol', 'phenol, 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-', 'Pterostilbene', 'Pterostilbene', '537-42-8']"	256.109944	2.08315	missing	mcebio	pluskal_mce_1D1_F11_id
YMNCVRSYJBNGLD-KURKYZTESA-N	YMNCVRSYJBNGLD	COC1=CC23CCCN2CCc2cc4c(cc2C3C1O)OCO4	COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4	Cephalotaxine	"['Cephalotaxine', '24316-19-6', '(-)-Cephalotaxine', 'Cephalotaxlen', 'Omacetaxine', 'CHEBI:3540', 'UNII-84MI6OYN4Z', '84MI6OYN4Z', 'NSC 128487', 'NSC 245454', 'NSC 245455', 'NSC-128487', 'NSC-245454', '(1S,3aR,14bS)-2-methoxy-1,5,6,8,9,14b-hexahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-ol', '(1S,3aR,14bS)-2-methoxy-1,5,6,8,9,14b-hexahydro-4H-cyclopenta(a)(1,3)dioxolo(4,5-h)pyrrolo(2,1-b)(3)benzazepin-1-ol', '(-) Cephalotaxine', 'Cephalotaxine (8CI)', 'CEPHALOTAXINE [MI]', 'OMACETAXINE [VANDF]', 'OMACETAXINE [WHO-DD]', 'SCHEMBL142776', 'CEPHALOTAXINE [WHO-DD]', 'CHEMBL276462', 'DTXCID4028206', 'YMNCVRSYJBNGLD-KURKYZTESA-N', '(1S-(1.ALPHA.,3AS*,14B.BETA.))-1,5,6,8,9,14B-HEXAHYDRO-2-METHOXY-4H-CYCLOPENTA(A)(1,3)DIOXOLO(4,5-H)PYRROLO(2,1-B)(3)BENZAZEPIN-1-OL', 'HY-N0838', 'BDBM50482420', 'MFCD21090383', 's3912', 'ZINC19795976', 'AKOS015920129', 'CCG-267645', 'SMP1_000194', 'NCGC00160146-01', 'NCGC00160146-02', 'AC-33980', 'AS-35331', 'C3641', 'A877966', 'Q27106125', ""(1S,3aR,14bS)-2-Methoxy-1,5,6,8,9,14b-hexahydro-4H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]pyrrolo[1,2-a]azepin-1-ol"", '(1S-(1alpha,3AS*,14Bbeta))-1,5,6,8,9,14B-HEXAHYDRO-2-METHOXY-4H-CYCLOPENTA(A)(1,3)DIOXOLO(4,5-H)PYRROLO(2,1-B)(3)BENZAZEPIN-1-OL', '(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol', '(-)-Cephalotaxine; ZINC19795976', 'Cephalotaxine', 'Cephalotaxine', '24316-19-6']"	315.147058	0.76016	positive	mcebio	pluskal_mce_1D1_F11_id
SGPMJRPYYIJZPC-JYAZKYGWSA-N	SGPMJRPYYIJZPC	CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CO)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(N)=O	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O	SLIGRL-NH2	['SLIGRL-NH2', '171436-38-7', 'H-SER-LEU-ILE-GLY-ARG-LEU-NH2', 'SL-NH2', 'CHEMBL238078', 'Ser-Leu-Ile-Gly-Arg-Leu-NH2', '(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide', 'Ser-Leu-Ile-Gly-Arg-Leu-amide', 'Ser-Leu-Ile-Gly-Arg-Leu-NH(2)', 'PAR-2 activation peptide', 'PAR-2 Activating Peptide', 'seryl-leucyl-isoleucyl-glycyl--arginyl-leucinamide', 'BDBM85517', 'C29H56N10O7', 'HY-P1308', 'BDBM50477070', 'HB2920', 'AKOS024456619', 'AKOS040763878', 'AS-82543', 'SLIGRL (modifications: C-terminal amide)', 'CAS_171436-38-7', 'CS-0029354', 'PAR-2 (1-6) amide (mouse, rat) trifluoroacetate salt, >=97% (HPLC)', 'PAR-2-AP', 'Protease-Activated Receptor-2 Activating Peptide', 'SLIGRL-NH2', 'SLIGRL-NH2', '171436-38-7']	656.433344	-2.9614000000000056	both	mcebio	pluskal_mce_1D1_F11_id
ZZHVXIPXTCBVBE-POFDKVPJSA-N	ZZHVXIPXTCBVBE	NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1)C(=O)O	NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O	Bradykinin (2-9)	['Bradykinin (2-9)', '16875-11-9', '2-9-Bradykinin', 'Des-Arg1-bradykinin', 'H-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-OH', 'SCHEMBL22649131', 'DTXSID001346968', 'HY-P1490', 'AKOS040763914', 'Des-Arg1-bradykininDes-Arg1-bradykinin', 'CS-0044436', '(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid', '(S)-5-guanidino-2-((S)-2-((S)-1-((S)-3-hydroxy-2-((S)-3-phenyl-2-(2-((S)-1-((S)-pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetamido)propanamido)propanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)pentanoic acid', 'Bradykinin 2-9', '(Des-Arg1)bradykinin', 'Bradykinin (2-9)', 'Bradykinin (2-9)', '16875-11-9']	903.460287	-2.7177199999999964	missing	mcebio	pluskal_mce_1D1_F11_id
OFDWKHIQKPKRKY-DSASHONVSA-N	OFDWKHIQKPKRKY	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)(O)C(OC(=O)c1ccccc1)c1cc3c(OCO3)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)C[C@H](C)[C@](C)(O)[C@@H](OC(=O)c1ccccc1)c1cc3c(OCO3)c(OC)c1-2	Gomisin G	"['Gomisin G', '62956-48-3', '(-)-Gomisin G', 'UNII-6B4CV8T31X', 'GOMISING', '6B4CV8T31X', 'Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-7,8-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 8-benzoate, (6S,7S,8S,13aS)-', '[(9S,10S,11S)-10-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate', '(hydroxy-tetramethoxy-dimethyl-[?]yl) benzoate', 'CHEMBL515928', 'DTXSID601346778', 'HY-N0858', 'AKOS037514682', 'CS-3665', 'MS-29908', 'C17819', 'A868300', 'Q27264434', ""Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-7,8-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 8-benzoate, (6S,7S,8S)-"", 'Gomisin G', 'Gomisin G', '62956-48-3']"	536.204633	1.63939	positive	mcebio	pluskal_mce_1D1_F11_id
RDJAFOWISVMOJY-PWNZVWSESA-N	RDJAFOWISVMOJY	C=C1C(=O)OC2C1CCC(C)=C1CCC(C)(O)C12	C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O)[C@@H]12	MICHELIOLIDE	['MICHELIOLIDE', '68370-47-8', 'CHEBI:6922', '(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one', 'Mecheliolide', '(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one', 'C15H20O3', '(3aS,9R,9aS,9bS,Z)-9-hydroxy-6,9-dimethyl-3-methylene-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one', 'C09507', 'CHEMBL449579', '(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one', 'SCHEMBL18334099', 'DTXSID20331787', 'HMS3886D22', '(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one', 'BCP28251', 'HY-N0847', 'BDBM50455476', 's9309', 'AKOS030526879', 'CCG-266942', 'AC-33982', 'AS-78222', 'A867060', 'Q27107361', '(3aS)-3abeta,4,5,7,8,9,9abeta,9balpha-Octahydro-9beta-hydroxy-6,9-dimethyl-3-methyleneazuleno[4,5-b]furan-2(3H)-one', '(3aS)-3ass,4,5,7,8,9,9ass,9ba-Octahydro-9ss-hydroxy-6,9-dimethyl-3-methyleneazuleno[4,5-b]furan-2(3H)-one', '[3aS-(3aalpha,9alpha,9aalpha,9bbeta)]-3a,4,5,7,8,9,9a,9b-Octahydro-9-hydroxy-6,9-dimethyl-3-methylene-azuleno[4,5-b]furan-2(3H)-one', 'MFCD27953044', 'MICHELIOLIDE', 'Micheliolide', '68370-47-8']	248.141244	2.3555	missing	mcebio	pluskal_mce_1D1_F11_id
HVPKALQHGQMJER-XOUPSZAESA-N	HVPKALQHGQMJER	CC(=O)OC1COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C(OC(C)=O)C1O	CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](OC(C)=O)[C@@H]1O	Isoastragaloside I	['Isoastragaloside I', '84676-88-0', 'Isoastragaloside-I', 'IsoastragalosideI', 'HY-N0887', 'MFCD17214429', 'AKOS030526920', 'CS-3717', 'NCGC00485977-01', 'AS-56993', '1ST178027', 'C17793', '[(3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate', 'Isoastragaloside I', 'Isoastragaloside I', '84676-88-0']	868.482036	1.8657000000000024	positive	mcebio	pluskal_mce_1D1_F11_id
MKLKAQMPKHNQPR-NSHDSACASA-N	MKLKAQMPKHNQPR	CC(NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1	C[C@H](NC(=O)c1c(Oc2cccc(C(F)(F)F)c2)n(C)nc1C(F)F)c1ccc(C(=O)O)cc1	1369489-71-3	['1369489-71-3', 'E7046', 'E-7046', 'ER-886046', 'PALUPIPRANT', 'YWY620GU8I', 'Benzoic acid, 4-((1S)-1-(((3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-', '(S)-4-(1-(3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazole-4-carboxamido)ethyl)benzoic acid', '4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid', '4-[(1S)-1-[[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl]carbonyl]amino]ethyl]-benzoic acid', 'UNII-YWY620GU8I', 'PALUPIPRANT [INN]', 'SCHEMBL881212', 'CHEMBL3670685', 'BDBM119448', 'E 7046 [WHO-DD]', 'BCP25989', 'EX-A1726', 'NSC804040', 's6649', 'ER 886046 [WHO-DD]', 'AKOS037644995', 'CS-7559', 'NSC-804040', 'E7046 pound ER-886406 pound(c)', 'AC-30338', 'AS-55893', 'ER 886046', 'HY-103088', 'E 7046', 'US8686018, 107', 'Q27294756', '4-((1S)-1-(((3-(DIFLUOROMETHYL)-1-METHYL-5-(3-(TRIFLUOROMETHYL)PHENOXY)-1H-PYRAZOL-4-YL)CARBONYL)AMINO)ETHYL)BENZOIC ACID', '1369489-71-3', 'E7046', '1369489-71-3']	483.121747	4.159630000000003	both	mcebio	pluskal_mce_1D1_F11_id
PZBFGYYEXUXCOF-UHFFFAOYSA-N	PZBFGYYEXUXCOF	O=C(O)CCP(CCC(=O)O)CCC(=O)O	O=C(O)CCP(CCC(=O)O)CCC(=O)O	Tris(2-carboxyethyl)phosphine	"['Tris(2-carboxyethyl)phosphine', '5961-85-3', 'TCEP', ""3,3',3''-phosphinetriyltripropanoic acid"", '3-[bis(2-carboxyethyl)phosphanyl]propanoic acid', ""3,3',3''-Phosphinidynetrispropanoic acid"", ""3,3',3''-Phosphanetriyltripropanoic Acid"", '22OAC2MO2S', 'CHEBI:63213', ""Propanoic acid, 3,3',3''-phosphinidynetris-"", ""3,3',3''-phosphanetriyltripropionic acid"", ""3,3',3''-phosphinylidynetrisPropanoic acid"", 'CHEMBL2047686', 'UNII-22OAC2MO2S', 'TCEP, Neutral', ""3,3',3''-Phosphinetriyltripropanoicacid"", 'TCEP, Hydrochloride salt', ""Propanoic acid,3,3',3''-phosphinidynetris-"", 'TCEP [MI]', 'SCHEMBL40381', 'tris(2-carboxyethyl) phosphine', 'CHEMBL171512', '(tris(2-carboxyethyl)phosphine)', 'DTXSID90208290', 'PZBFGYYEXUXCOF-UHFFFAOYSA-N', 'BDBM50386432', 'MFCD12068446', 'AKOS016012327', '3,3\',3""-phosphanetriyltripropanoic acid', 'BP-27865', 'SY275103', 'CS-0454052', 'NS00002563', 'A854126', 'Q300902', 'J-511044', '3-[Bis-(2-carboxy-ethyl)-phosphanyl]-propionic acid', '115290-70-5', '3,3 inverted exclamation mark ,3 inverted exclamation mark  inverted exclamation mark -Phosphinetriyltripropanoic Acid', '51805-45-9', 'TCEP (hydrochloride)', 'Tris(2-carboxyethyl)phosphine hydrochloride', 'TCEP Hydrochloride', 'TCEP HCl', ""3,3',3''-Phosphinetriyltripropanoic acid hydrochloride"", 'Tris(2-carboxyethyl)phosphine, HCl', 'Tcep hydrochloride [MI]', 'MFCD00145469', 'tris-(2-carboxyethyl)phosphine hydrochloride', 'Tris(carboxyethyl)phosphine hydrochloride', 'H49AAM893K', '3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride', ""Propanoic acid, 3,3',3''-phosphinidynetris-, hydrochloride"", 'TRIS(2-CARBOXYETHYL)PHOSPHINE HCL', ""Propanoic acid, 3,3',3''-phosphinylidynetris-, hydrochloride (1:1)"", 'UNII-H49AAM893K', 'TCEP, Hydrochloride', 'TCEP-HCl', '3-[bis(2-carboxyethyl)phosphanyl]propanoic acid hydrochloride', 'C9H16ClO6P', 'SCHEMBL61373', 'P(CH2CH2CO2H)3.HCl', 'DTXSID10370367', 'AMY39300', 'BCP27832', 's4611', 'AKOS016008718', 'CS-W012216', 'HY-W011500', 'Tris-carboxyethylphosphine hydrochloride', 'AS-19130', 'SY010484', 'tri(2-carboxyethyl)phosphine hydrochloride', 'tris(2-carboxyethyl)phosphine-hydrochloride', 'DB-009894', 'FT-0657850', 'T1656', ""3,3',3''-Phosphinetriyltripropanoic acid HCl"", 'C-1818', 'M02624', 'M02706', 'EN300-1724932', 'TRIS(2-CARBOXYETHYL)PHOSPHINEHYDROCHLORIDE', 'Tris(2-carboxyethyl)phosphine hydrochloride (1:1)', 'Q27279627', ""3,3',3''-Phosphinetriyl-tripropionic acid hydrochloride"", 'Z1741982651', 'TCEP*HCl;TRIS(2-CARBOXYETHYL)PHOSPHINE HYDROCHLORIDE', 'Tris(2-carboxyethyl)phosphine hydrochloride, powder, >=98%', 'Tris(2-carboxyethyl)phosphine hydrochloride, BioUltra, >=98% (NMR)', 'Tris(2-carboxyethyl)phosphine hydrochloride, purum, >=98.0% (C)', ""TCEP HCl;TCEP Hydrochloride;3,3',3''-Phosphinetriyltripropanoic acid hydrochloride"", 'Tris(2-carboxyethyl)phosphine hydrochloride, BioUltra, for electrophoresis, SDS-PAGE tested', 'Tris(2-\u200bcarboxyethyl)\u200bphosphine hydrochloride', 'Tris(2-carboxyethyl)phosphine', 'TCEP (hydrochloride)', '51805-45-9']"	250.060625	0.8924000000000003	missing	mcebio	pluskal_mce_1D1_F12_id
FEIQOMCWGDNMHM-KBXRYBNXSA-N	FEIQOMCWGDNMHM	O=C(O)C=CC=Cc1ccccc1	O=C(O)/C=C/C=C/c1ccccc1	5-Phenylpenta-2,4-dienoic acid	['5-Phenylpenta-2,4-dienoic acid', '1552-94-9', '(2E,4E)-5-phenylpenta-2,4-dienoic acid', '5-Phenyl-2,4-pentadienoic acid', '28010-12-0', 'cinnamylideneacetic acid', 'JUAREZIC ACID', '2,4-Pentadienoic acid, 5-phenyl-', 'beta-Styrylacrylic acid', '2,4-Pentadienoicacid, 5-phenyl-, (2E,4E)-', 'Cinnamalacetic acid', '(E,E)-cinnamylideneacetic acid', '(4E)-5-phenylpenta-2,4-dienoic acid', '185152-35-6', '38446-98-9', '5-PHENYLPENTA-2,4-DIENOICACID', '5-Phenyl-penta-2,4-dienoic acid', 'NSC 1778', 'EINECS 216-298-2', 'NSC 63972', 'NSC 109408', '(2E,4E)-5-phenyl-2,4-pentadienoic acid', 'Spectrum5_000481', 'Penta-2,4-dienoic acid, 5-phenyl-, (E,E)-', 'BSPBio_002523', 'SPECTRUM203008', '4-PHENYL-1,3-BUTADIENE-1-CARBOXYLIC ACID', 'CHEMBL1095566', '5-Phenylpenta-2,4-diecoic acid', 'NSC1778', 'CHEBI:108600', '5-phenyl-penta-2e,4e-dienoic acid', 'AMY40722', 'HY-N7129', 'NSC-1778', 'NSC50789', 'CCG-40050', 'MFCD00014018', 'NSC 50789', 'NSC-50789', 's3978', '2,4-Pentadienoic acid, 5-phenyl-,', '5-phenylpenta-(2e,4e)-dienoic acid', 'AKOS000304438', 'SDCCGMLS-0066886.P001', '(2E)-5-Phenylpenta-2,4-dienoic acid', 'NCGC00095798-01', 'NCGC00095798-02', 'AS-19080', '2,4-Pentadienoic acid, 5-phenyl- (VAN)', '(2E,4E)-5-phenyl-penta-2,4-dienoic acid', '2,4-Pentadienoicacid,5-phenyl-,(2E,4E)-', 'CS-0030694', 'P2422', 'F10302', 'EN300-1709710', 'EN300-1861098', 'A883658', 'SR-05000002408', 'J-009185', 'J-507259', 'J-515930', 'SR-05000002408-1', 'BRD-K12345912-001-02-3', 'BRD-K12345912-001-03-1', '1047682-56-3', '5-Phenylpenta-2,4-dienoic acid; Cinnamylideneacetic acid; Cinnamalacetic acid;5-Phenyl-2,4-pentadienoic acid', 'cinnamylidene acetic acid', '(2Z,4E)-5-Phenyl-2,4-pentadienoic acid', 'STL570453', '5-Phenylpenta-2,4-dienoic acid', 'Cinnamylideneacetic acid', '1552-94-9']	174.06808	2.28589	missing	mcebio	pluskal_mce_1D1_F12_id
GYFZFNBHWAGTMO-IWEFOYFVSA-N	GYFZFNBHWAGTMO	Cc1c(CC(NC(=O)C(N)Cc2cnc[nH]2)C(=O)NC(C)C(=O)O)c2ccccc2[nH]1	Cc1c(C[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)O)c2ccccc2[nH]1	His-[D-2-ME-Trp]-Ala	['His-[D-2-ME-Trp]-Ala', '(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid', 'HY-P1460', 'MS-27525', 'CS-0044241', 'His-[D-2-ME-Trp]-Ala', 'His-[D-2-ME-Trp]-Ala', None]	426.201553	-0.2065299999999971	both	mcebio	pluskal_mce_1D1_F12_id
ITNKVODZACVXDS-YATCGRJWSA-N	ITNKVODZACVXDS	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC	CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCC	84494-72-4	['84494-72-4', 'ethyl docosa-4,7,10,13,16,19-hexaenoate', 'cis-4,7,10,13,16,19-Docosahexaenoic acid ethyl ester', 'Docosahexaenoic acid ethyl ester', 'ethyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate', 'Incromega DHA 700ESR', 'DH-Ethyl ester', '4,7,10,13,16,19-docosahexaenoic acid ethyl ester', '4,7,10,13,16,19-Docosahexaenoic acid, ethyl ester', 'docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester', 'CHEBI:95352', 'MFCD00673477', 'AKOS015902558', 'CS-W011836', 'HY-W011120', 'CS-15570', 'LS-15069', 'J-000561', 'cis-4,7,10,13,16,19-docosahexaenoic*acid ethyl es', 'cis-4,7,10,13,16,19-Docosahexaenoic acid ethyl ester, >=97%', '(4E,7E,10E,13E,16E,19E)-ethyl docosa-4,7,10,13,16,19-hexaenoate', 'Ethyl docosahexaenoate', 'CDAA-253228E', '84494-72-4', 'Ethyl docosa-4,7,10,13,16,19-hexaenoate', '84494-72-4']	356.27153	7.027400000000007	missing	mcebio	pluskal_mce_1D1_F12_id
ZXYAAVBXHKCJJB-UHFFFAOYSA-N	ZXYAAVBXHKCJJB	O=C(O)c1c[nH]c(=O)[nH]c1=O	O=C(O)c1c[nH]c(=O)[nH]c1=O	2,4-Dihydroxypyrimidine-5-carboxylic acid	['2,4-Dihydroxypyrimidine-5-carboxylic acid', '23945-44-0', 'Uracil 5-carboxylic acid', 'Isoorotic acid', 'Uracil-5-carboxylic acid', '59299-01-3', '5-Carboxyuracil', '2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid', '5-Uracilcarboxylic acid', '2,4-Dihydroxy-5-pyrimidinecarboxylic acid', '5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-', '2,4-dioxo-1H-pyrimidine-5-carboxylic acid', 'MFCD00075737', 'G7JYK59EBR', '2,4-Dihydroxypyrimidine-5-carboxylic Acid, Hydrate', '5-Pyrimidinecarboxylic acid, 2,4-dihydroxy-', 'CHEBI:17477', 'NSC-1589', 'uracil-5-carboxylic acid momohydrate', '76821-79-9', '80106-50-9', 'Iso-orotic acid', '5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-, radical ion(1+) (9CI)', 'NSC-79561', 'MFCD00006023', '2,4-dihydroxy-pyrimidine-5-carboxylic acid', '5-Carboxy-uracil', '5-Carboxy-2,4-dihydroxypyrimidine', '5CU', 'NSC 1589', 'EINECS 245-947-2', 'AI3-22925', 'UNII-G7JYK59EBR', 'SCHEMBL127493', 'CHEMBL1213478', 'DTXSID1066942', '2,4-Bis(hydroxymethyl)mesitylene', 'NSC1589', 'CHEBI:192377', 'BCP26875', 'CS-D0802', 'Fmoc-beta-(R)-4-fluorophenylalanine', 's3127', 'uracil-5-carboxylic acid (enol form)', 'AKOS000265273', 'AKOS001717388', 'AC-5978', 'BS-3858', 'GS-3379', 'SB11836', 'SB57502', '5-Pyrimidinecarboxylic acid,4-dihydroxy-', 'HY-66047', 'SY008882', '2,4-Dihydroxy-5-pyrimidne carboxylic acid', '2,4-dihydroxy-pyrimidin-5-carboxylic acid', 'AM20090262', 'FT-0620788', 'FT-0660533', 'NS00050935', 'EN300-20308', 'A15402', 'C03030', '2,4-Dihydroxypyrimidine-5-carboxylic acid, 95%', 'A848163', 'J-525151', 'J-640163', 'J-800166', 'W-107367', 'N8-Desethylcarbamoyl-N1-ethylcarbamoyl Cabergoline-d5', 'Q27102419', 'F2113-0110', 'Z104477702', '1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid', '2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylicacid', '5-Pyrimidinecarboxylic acid,2,3,4-tetrahydro-2,4-dioxo-', '2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid', '5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-, hydrate', '394-40-1', 'InChI=1/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11', 'Uracil 5-carboxylate', 'ACT01411', 'ACT06647', 'ALBB-025843', 'BBL009640', 'BBL012114', 'STL068908', 'STL140994', '2,4-dihydroxypyrimidine- 5-carboxylic acid', '5-pyrimidinecarboxylic acid,1,2,3,4-tetrahydro-2,4-dioxo-', '2,4-Dihydroxypyrimidine-5-carboxylic acid', '2,4-Dihydroxypyrimidine-5-carboxylic Acid', '23945-44-0']	156.017107	0.5064699999999998	negative	mcebio	pluskal_mce_1D1_F12_id
YEZNLOUZAIOMLT-UHFFFAOYSA-N	YEZNLOUZAIOMLT	Cc1c(Nc2ccccc2C(=O)O)cccc1Cl	Cc1c(Nc2ccccc2C(=O)O)cccc1Cl	tolfenamic acid	['tolfenamic acid', '13710-19-5', 'Clotam', '2-[(3-Chloro-2-methylphenyl)amino]benzoic Acid', 'Tolfedine', 'N-(3-Chloro-2-methylphenyl)anthranilic acid', 'GEA 6414', 'Acido tolfenamico', '2-((3-Chloro-2-methylphenyl)amino)benzoic acid', 'Acide tolfenamique', 'Acidum tolfenamicum', '2-(3-Chloro-2-methylanilino)benzoic acid', 'Benzoic acid, 2-[(3-chloro-2-methylphenyl)amino]-', 'N-(2-Methyl-3-chlorophenyl)anthranilic acid', 'N-(3-Chloro-o-tolyl)-anthranilic acid', 'NSC-757873', 'Anthranilic acid, N-(3-chloro-o-tolyl)-', 'DTXSID1045409', 'CHEBI:32243', 'N-(3-chloro-o-tolyl)anthranilic', '3G943U18KM', 'MFCD00133865', 'NCGC00016705-05', 'Bifenac', 'N-(3-Chloro-ortho-tolyl) anthranilic acid', 'CAS-13710-19-5', 'Benzoic acid, 2-((3-chloro-2-methylphenyl)amino)-', 'DTXCID9025409', 'Tolfine', '2-([3-Chloro-2-methylphenyl]amino)benzoic acid', 'SR-01000000102', 'N-(3-Chloro-o-tolyl)anthranilic acid', 'Tolfenamic', 'tolfenamic-acid', 'UNII-3G943U18KM', 'Acide tolfenamique [INN-French]', 'Acido tolfenamico [INN-Spanish]', 'Acidum tolfenamicum [INN-Latin]', 'Tolfenamic acid [INN:BAN:JAN]', 'Tolfenamic acid; 2-[(3-Chloro-2-methylphenyl)amino]benzoic acid; N-(3-Chlor-o-tolyl)-anthranilsaure', 'Prestwick_579', 'EINECS 237-264-3', 'Clotam (TN)', 'TOLFENAMICACID', 'BRN 0657821', 'Spectrum_001263', 'Tolfenamic acid, NSAID', 'Prestwick0_000205', 'Prestwick1_000205', 'Prestwick2_000205', 'Prestwick3_000205', 'Spectrum2_001446', 'Spectrum3_001762', 'Spectrum4_000238', 'Spectrum5_001143', 'Oprea1_692996', 'SCHEMBL25190', 'Tolfenamic acid (JAN/INN)', 'BSPBio_000189', 'BSPBio_003223', 'KBioGR_000935', 'KBioSS_001743', 'TOLFENAMIC ACID [MI]', 'MLS000028531', 'BIDD:GT0343', 'SPECTRUM1501198', 'TOLFENAMIC ACID [INN]', 'TOLFENAMIC ACID [JAN]', 'SPBio_001311', 'SPBio_002110', 'BPBio1_000209', 'CHEMBL121626', 'cid_610479', 'GTPL8769', 'TOLFENAMIC ACID [MART.]', 'BDBM35905', 'KBio2_001743', 'KBio2_004311', 'KBio2_006879', 'KBio3_002723', 'YEZNLOUZAIOMLT-UHFFFAOYSA-', 'TOLFENAMIC ACID [WHO-DD]', 'YEZNLOUZAIOMLT-UHFFFAOYSA-N', 'HMS1568J11', 'HMS1921P13', 'HMS2090D04', 'HMS2095J11', 'HMS2230J13', 'HMS3370A02', 'HMS3651E06', 'HMS3712J11', 'HMS3884M16', 'Pharmakon1600-01501198', 'HY-B0335', 'Tox21_110570', 'CCG-39189', 'NSC757873', 's1959', 'TOLFENAMIC ACID [EP IMPURITY]', 'AKOS012836098', 'TOLFENAMIC ACID [EP MONOGRAPH]', 'Tox21_110570_1', '2-(3-Chloro-o-toluidino)benzoic Acid', 'DB09216', 'NSC 757873', '2(3-Chloro-2-methylanilino)benzoic acid', 'NCGC00016705-01', 'NCGC00016705-02', 'NCGC00016705-03', 'NCGC00016705-04', 'NCGC00016705-06', 'NCGC00016705-07', 'NCGC00016705-10', 'NCGC00022587-03', 'NCGC00022587-04', 'NCGC00022587-05', 'AS-13748', 'n-(3-chloro-ortho-tolyl)anthranilic acid', 'SMR000058289', 'SY052546', 'SBI-0051687.P002', '2-(3-Chloro-2-methylanilino)benzoic acid #', 'AB00052244', 'C2064', 'FT-0652603', 'NS00002545', 'SW196753-3', 'UNM000001237003', '2-(3-chloro-2-methylphenylamino)benzoic acid', '2-((3-Chloro-2-methylphenyl)amino)benzoicacid', 'D01183', 'D78227', 'Q59412', 'AB00052244-15', 'AB00052244_16', 'AB00052244_17', 'EN300-7416304', 'Tolfenamic acid 1000 microg/mL in Acetonitrile', 'A807198', 'Benzoic acid, 2-(3-chloro-2-methylphenylamino)-', '2-[(3-chloranyl-2-methyl-phenyl)amino]benzoic acid', 'J-006962', 'SR-01000000102-2', 'SR-01000000102-3', 'Tolfenamic acid, VETRANAL(TM), analytical standard', 'BRD-K50133271-001-05-4', 'BRD-K50133271-001-10-4', 'Tolfenamic acid, European Pharmacopoeia (EP) Reference Standard', 'Clotam, Tolfedine,2-[(3-Chloro-2-methylphenyl)amino]benzoic Acid', 'Tolfenamic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)', '1420043-61-3', 'DA-11289', 'tolfenamic acid', 'Tolfenamic Acid', '13710-19-5']	261.055656	3.219580000000001	negative	mcebio	pluskal_mce_1D1_F12_id
NGHTXZCKLWZPGK-UHFFFAOYSA-N	NGHTXZCKLWZPGK	Cc1c(NC(=O)CN2CCCC2=O)c(C)ccc1	Cc1c(NC(=O)CN2CCCC2=O)c(C)ccc1	Nefiracetam	"['Nefiracetam', '77191-36-7', 'N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide', 'Translon', 'DM 9384', 'Nefiracetam [INN]', 'Motiva', 'DM-9384', 'DZL-221', 'N-(2,6-Dimethylphenyl)-2-oxo-1-pyrrolidineacetamide', '1-Pyrrolidineacetamide, N-(2,6-dimethylphenyl)-2-oxo-', 'Nefiracetam (Translon)', 'MFCD00209882', 'NSC-759830', ""2-Oxo-1-pyrrolidineaceto-2',6'-xylidide"", '1JK12GX30N', 'DTXSID2020923', 'DM9384;DZL-221', 'NCGC00186006-01', 'N-(2,6-dimethylphenyl)-2-(2-oxo-1-pyrrolidinyl)acetamide', 'CAS#77191-36-7', 'DTXCID20923', 'DMPPA', 'Nefiracetamum', 'Nefiracetamum [INN-Latin]', 'SMR001456240', 'CAS-77191-36-7', 'CCRIS 6729', 'BRN 6848330', 'N-(2,6-Dimethylphenyl)-2-(2-oxo-1-pyrrolidinyl]acetamide', 'UNII-1JK12GX30N', 'Nefiracetam, solid', 'NEFIRACETAM [MI]', 'NEFIRACETAM [JAN]', 'NEFIRACETAM [MART.]', 'MLS004774126', 'MLS006010195', 'SCHEMBL135856', 'CHEMBL260829', 'DZL 221', 'CHEBI:135004', 'NGHTXZCKLWZPGK-UHFFFAOYSA-N', 'HMS3261I16', 'HMS3655N05', 'HMS3884C18', 'Pharmakon1600-01502315', 'BCP21371', 'CDA19136', 'HY-B0340', 'Tox21_113521', 'Tox21_201916', 'Tox21_303025', 'Tox21_500447', 'DM9384', 'NSC759830', 's1969', 'AKOS015895083', 'Tox21_113521_1', 'AB04796', 'CCG-213818', 'DB13082', 'KS-5226', 'LP00447', 'NSC 759830', 'SDCCGSBI-0633714.P001', 'NCGC00186006-02', 'NCGC00186006-03', 'NCGC00186006-04', 'NCGC00186006-11', 'NCGC00256487-01', 'NCGC00259465-01', 'NCGC00261132-01', 'AC-15655', 'AC-32883', 'SY052956', 'FT-0630853', 'N0996', 'NS00068094', 'SW219212-1', 'EN300-54992', 'T72927', 'AB01274721-01', 'AB01274721_02', 'AB01274721_03', 'A838998', 'SR-01000883754', 'Q6039388', 'SR-01000883754-1', 'Z79686019', '(2-(2-OXOPYRROLIDIN-1-YL)-N-(2,6-DIMETHYLPHENYL)-ACETAMIDE)', 'DM-9384; DZL-221; DM9384; DZL221; DM 9384; DZL 221', 'DB-056185', '1-Pyrrolidineacetamide,N-(2,6-dimethylphenyl)-2-oxo-', 'DM9384; DZL-221', 'Nefiracetam', 'Nefiracetam', '77191-36-7']"	246.136828	1.3743099999999997	positive	mcebio	pluskal_mce_1D1_F12_id
PWTBZOIUWZOPFT-UHFFFAOYSA-N	PWTBZOIUWZOPFT	Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12	Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12	139180-30-6	['139180-30-6', 'ZM241385', 'ZM 241385', 'ZM-241385', '4-(2-((7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol', '4-(2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl)phenol', '5NIC36BO71', 'CHEMBL113142', 'ZM-241,385', 'C16H15N7O2', '4-(2-(7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-ylamino)ethyl)phenol', '4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol', '4-(2-(7-Amino-2-(2-furyl)(1,2,4)triazolo(2,3-a)(1,3,5)triazin-5-ylamino)ethyl)phenol', '4-{2-[(7-Amino-2-Furan-2-Yl[1,2,4]triazolo[1,5-A][1,3,5]triazin-5-Yl)amino]ethyl}phenol', 'Phenol, 4-(2-((7-amino-2-(2-furanyl)(1,2,4)triazolo(1,5-a)(1,3,5)triazin-5-yl)amino)ethyl)-', 'Phenol, 4-[2-[[7-amino-2-(2-furanyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-', '[3H]-ZM241385', '3eml', '3pwh', '4-[2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl]phenol', 'PWTBZOIUWZOPFT-UHFFFAOYSA-N', '4-(2-(7-Amino-2-(furan-2-yl)-(1,2,4)triazolo(1,5-a)(1,3,5)triazin-5-ylamino)ethyl)phenol', 'Tocris-1036', 'UNII-5NIC36BO71', 'GTPL405', 'SCHEMBL194966', 'BDBM21190', 'CHEBI:92361', 'DTXSID80160954', 'EX-A944', 'BCPP000003', 'HMS3267A14', 'HMS3412A19', 'HMS3676A19', 'HMS3742O05', 'HMS3886P04', 'AMY31050', 'BCP27721', 'HB2096', 'MFCD00908394', 'PDSP1_001201', 'PDSP2_001185', 's8105', 'AKOS024456344', 'CCG-267879', 'CS-5528', 'DB08770', 'NCGC00024955-01', 'NCGC00024955-02', 'AC-32730', 'BS-15358', 'HY-19532', 'A3000', 'FT-0700185', 'NS00068112', 'ZM 241385, >=98% (HPLC)', 'L000636', 'SR-01000597469', 'J-007249', 'Q8063128', 'SR-01000597469-1', 'BRD-K19605405-001-01-9', '4-(2-[7-Amino-2-(2-furyl)[1,2,4]tri azolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl)phenol', '4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]amino}ethyl)phenol', '7-amino-2-(2-furyl)-5-[2-(4-hydroxyphenyl)ethyl]amino-[1,2,4]-triazolo[1,5-a][1,3,5]triazine', '7-amino-2-(2-furyl)-5-[2-(4-hydroxyphenyl)ethyl]amino[1,2,4]-triazolo[1,5-a][1,3,5]triazine', 'DB-063296', '139180-30-6', 'ZM241385', '139180-30-6']	337.128723	-0.1508700000000005	both	mcebio	pluskal_mce_1D1_F12_id
YYQALOWPCKMFDQ-JLNKQSITSA-N	YYQALOWPCKMFDQ	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1cnccc1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1cnccc1	Nicodicosapent	['Nicodicosapent', '1269181-69-2', 'Nicodicosapent [INN]', 'CHEMBL3785912', '72995E50VA', 'N-(2-((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenamido)ethyl)nicotinamide', 'N-(2-((5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenamido)ethyl)pyridine-3-carboxamide', '3-Pyridinecarboxamide, N-(2-(((5Z,8Z,11Z,14Z,17Z)-1-oxo-5,8,11,14,17-eicosapentaen-1-yl)amino)ethyl)-', 'N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide', 'SCHEMBL6518673', 'UNII-72995E50VA', 'YYQALOWPCKMFDQ-JLNKQSITSA-N', 'BDBM50159362', 'AKOS040742302', 'CS-7484', 'HY-17640', 'MS-28152', 'Q27266060', 'N-(2-(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenamidoethyl)nicotinamide', 'J3.605.622C', 'N-[2-[[(5Z,8Z,11Z,14Z,17Z)-1-Oxo-5,8,11,14,17-icosapentaenyl]amino]ethyl]nicotinamide', 'Nicodicosapent', 'Nicodicosapent', '1269181-69-2']	449.304227	5.794590000000005	positive	mcebio	pluskal_mce_1D1_F12_id
GMBPVBVTPBWIKC-NSHDSACASA-N	GMBPVBVTPBWIKC	CC(=O)c1n[nH]c(C(=O)NC(C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1	CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1	ORM-15341	['ORM-15341', '1297537-33-7', 'ketodarolutamide', '9EPS75QMTL', '(S)-5-acetyl-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-3-carboxamide', '1H-Pyrazole-3-carboxamide, 5-acetyl-N-((1S)-2-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)-1-methylethyl)-', '3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide', '(S)-3-acetyl-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-5-carboxamide', 'GMBPVBVTPBWIKC-NSHDSACASA-N', 'KETO-DAROLUTAMIDE', 'UNII-9EPS75QMTL', 'SCHEMBL1815556', 'CHEMBL4524159', 'DTXSID101111196', 'EX-A3189', 'XBC53733', 'ZB1629', 'AKOS030526386', 'CS-5191', 'NCGC00485475-01', 'AC-36362', 'HY-19337', 'MS-26697', 'F85313', 'A920206', 'Q27272459', '(S)-3-acetyl-N-(1-(3-(3-chloro-4-cyano-phenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-5-carboxamide', '5-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2H-pyrazole-3-carboxamide', 'ORM-15341', 'ORM-15341', '1297537-33-7']	396.110151	2.27523	both	mcebio	pluskal_mce_1D1_F12_id
VTNKMYWFWQTEHE-XKZIYDEJSA-N	VTNKMYWFWQTEHE	O=C1SC(=Cc2ccc(OCc3cccc(B(O)O)c3)cc2)C(=O)N1Cc1ccc(F)cc1	O=C1S/C(=C\c2ccc(OCc3cccc(B(O)O)c3)cc2)C(=O)N1Cc1ccc(F)cc1	1229652-21-4	['1229652-21-4', 'HA130', 'HA 130', 'HA-130', '(Z)-(3-((4-((3-(4-fluorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)methyl)phenyl)boronic acid', 'CHEMBL1173670', '[3-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid', '3-[(4-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan-5-yliden]methylphenoxy)methyl]benzeneboronic acid', 'C24H19BFNO5S', 'SCHEMBL12710189', 'EX-A1545', 'BDBM50322724', 'HA 150', 'HA130?', 'MFCD20926343', 'AKOS024458027', 'CS-5177', 'AC-36012', 'AS-55864', 'HY-19329', 'F12793', 'J-004878', '3-[(4-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan-5-yliden]-methyl}phenoxy)methyl]benzeneboronic Acid', 'EC-000.2536', '1229652-21-4', 'HA130', '1229652-21-4']	463.106102	2.6944600000000003	negative	mcebio	pluskal_mce_1D1_F13_id
FRSWCCBXIHFKKY-UHFFFAOYSA-N	FRSWCCBXIHFKKY	O=C(Oc1c(OC(=O)c2cc(O)ccc2)c(F)ccc1)c1cc(O)ccc1	O=C(Oc1c(OC(=O)c2cc(O)ccc2)c(F)ccc1)c1cc(O)ccc1	WZB117	"['WZB117', '1223397-11-2', '3-Fluoro-1,2-phenylene bis(3-hydroxybenzoate)', 'WZB 117', 'WZB-117', 'CHEMBL3092944', ""Benzoic acid, 3-hydroxy-, 1,1'-(3-fluoro-1,2-phenylene) ester"", 'SCHEMBL19183300', 'WZB117?', '[3-fluoro-2-(3-hydroxybenzoyl)oxyphenyl] 3-hydroxybenzoate', 'BCP24665', 'EX-A1492', 'BDBM50444088', 'NSC750937', 's7927', 'AKOS032945159', 'CCG-268262', 'NSC-750937', 'AC-32898', 'BS-14666', 'BW167833', 'HY-19331', 'WZB-117, >=98% (HPLC)', 'CS-0015243', 'C71842', 'EN300-114512', 'A900965', 'Z1443585951', '3-FLUORO-2-(3-HYDROXYBENZOYLOXY)PHENYL 3-HYDROXYBENZOATE', 'Bis(3-hydroxybenzoic acid)3-fluoro-1,2-phenylene ester', 'WZB117', 'WZB117', '1223397-11-2']"	368.069616	1.71624	negative	mcebio	pluskal_mce_1D1_F13_id
SIXVRXARNAVBTC-UHFFFAOYSA-N	SIXVRXARNAVBTC	Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21	Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21	GSK2606414	['GSK2606414', '1337531-36-8', 'GSK 2606414', 'GSK-2606414', '1-(5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone', 'DPP2K6EFW8', 'CHEMBL2171124', '1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-indolin-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone', '1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone', '7-methyl-5-(1-((3-(trifluoromethyl)phenyl)acetyl)-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine', '1-(5-(4-Amino-7-methyl-7H-pyrrolo(2,3-d)pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone', '1-(5-(4-Amino-7-methylpyrrolo(2,3-d)pyrimidin-5-yl)-2,3-dihydroindol-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone', 'SIXVRXARNAVBTC-UHFFFAOYSA-N', '1-[5-(4-Amino-7-Methyl-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl)-2,3-Dihydro-1h-Indol-1-Yl]-2-[3-(Trifluoromethyl)phenyl]ethanone', '1-[5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone', 'Ethanone, 1-(5-(4-amino-7-methyl-7H-pyrrolo(2,3-d)pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl)-2-(3-(trifluoromethyl)phenyl)-', 'Ethanone, 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]-', 'CS-1428', 'UNII-DPP2K6EFW8', 'SCHEMBL868254', 'EX-A340', 'HMS3653O10', 'HMS3743C19', 'BCP06992', 'BDBM50396534', 'MFCD25976926', 'NSC781627', 's7307', 'AKOS024458496', 'CCG-269247', 'EK-0047', 'NSC-781627', 'SB19408', 'NCGC00346070-09', '1-(5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-(trifluoromethyl)phenyl)ethan-1-one', '7Methyl-5-(1-{[3-(trifluoroMethyl)phenyl]acetyl}-2,3-dihydro1Hindol-5-yl)7Hpyrrolo[2,3d]pyriMidin-4-aMine', 'AC-29016', 'HY-18072', 'FT-0716681', 'SW219646-1', 'Q15409439', 'DA-33592', 'GSK2606414', 'GSK2606414', '1337531-36-8']	451.161995	2.63431	positive	mcebio	pluskal_mce_1D1_F13_id
JZRMBDHPALEPDM-UHFFFAOYSA-N	JZRMBDHPALEPDM	O=C(Nc1cc(Cl)cc2c1[nH]c1c2ccnc1)c1cnccc1	O=C(Nc1cc(Cl)cc2c1[nH]c1c2ccnc1)c1cnccc1	PS-1145	['PS-1145', '431898-65-6', 'PS 1145', 'IKK Inhibitor X', 'N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)nicotinamide', 'N-(6-chloro-9h-pyrido[3,4-b]indol-8-yl)-3-pyridinecarboxamide', 'CHEMBL79004', '12GL090NZZ', '431898-65-6 (free base)', 'N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)pyridine-3-carboxamide', 'N-(6-Chloro-9H-beta-carbolin-8-yl)-nicotinamide', 'N-{6-chloro-9H-pyrido[3,4-b]indol-8-yl}pyridine-3-carboxamide', '3-Pyridinecarboxamide, N-(6-chloro-9H-pyrido(3,4-b)indol-8-yl)-', '3-Pyridinecarboxamide, N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-', 'HMS3229F21', 'PS1145', 'UNII-12GL090NZZ', 'MLS006010310', 'SCHEMBL1420453', 'CHEBI:94801', 'DTXSID00433238', 'EX-A786', 'JZRMBDHPALEPDM-UHFFFAOYSA-N', 'HMS3748G21', 'BCP24095', 'BDBM50130248', 'MFCD18089825', 's7691', 'AKOS030526812', 'CCG-267733', 'CS-5415', 'NCGC00165873-01', 'NCGC00165873-02', 'NCGC00165873-06', 'AC-33126', 'AS-71531', 'HY-18008', 'SMR004701376', 'FT-0700478', 'A872740', 'J-690297', 'BRD-K93023739-001-02-9', 'Q27166575', 'B0084-313801', 'PS-1145', 'PS-1145', '431898-65-6']	322.062139	2.724640000000001	both	mcebio	pluskal_mce_1D1_F13_id
KSGCNXAZROJSNW-UHFFFAOYSA-N	KSGCNXAZROJSNW	CCS(=O)(=O)c1cc2c(cc1)oc(-c1cc3ccccc3cc1)n2	CCS(=O)(=O)c1cc2c(cc1)oc(-c1cc3ccccc3cc1)n2	Ezutromid	['Ezutromid', '945531-77-1', 'SMT c1100', 'BMN-195', 'SMT-C1100', 'SMTC-1100', 'BMN 195', 'Ezutromid [INN]', '5-(ethylsulfonyl)-2-(naphthalen-2-yl)benzo[d]oxazole', '5-ethylsulfonyl-NBO', '5-Ethylsulfonyl-2-naphthalen-2-yl-1,3-benzoxazole', '5-(Ethylsulfonyl)-2-(naphthalen-2-yl)benzo(d)oxazole', '645R07LF0D', 'Benzoxazole, 5-(ethylsulfonyl)-2-(2-naphthalenyl)-', 'UNII-645R07LF0D', 'BMN195', 'SMTC1100', 'SMTC 1100', 'VOX-C1100', 'EZUTROMID [WHO-DD]', 'SCHEMBL732212', 'CHEMBL1773683', 'GTPL11110', 'DTXSID30241525', 'BCP18328', 'EX-A2333', 'BDBM50519636', 'BMN-195; SMT C1100', 'AKOS030527030', 'CS-5710', 'DB12888', 'SB19603', 'AC-30950', 'HY-17614', 'TS-08779', 'NS00072941', 'F20702', 'A901653', 'Q27263708', '5-(ETHANESULFONYL)-2-(NAPHTHALEN-2-YL)-1,3-BENZOXAZOLE', 'SMT C1100; BMN 195; VOX-C1100', 'Ezutromid', 'Ezutromid', '945531-77-1']	337.077264	3.0967300000000018	positive	mcebio	pluskal_mce_1D1_F13_id
RQHKZUBCUZVZEF-UHFFFAOYSA-N	RQHKZUBCUZVZEF	O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1	O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1	Pre-084	['Pre-084', '138847-85-5', 'Pre 084', '2-(4-Morpholino)ethyl-1-phenylcyclohexane-1-carboxylate', '2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate', '2-Morpholinoethyl 1-Phenylcyclohexanecarboxylate', 'Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester', '74BW8WG2MQ', 'CHEMBL305881', 'PRE084', '2-(4-Morpholinyl)ethyl 1-phenylcyclohexanecarboxylate', 'Tocris-0589', 'Lopac-P-2607', 'UNII-74BW8WG2MQ', 'Lopac0_000927', 'GTPL6678', 'SCHEMBL5564153', 'CHEBI:93007', 'DTXSID40160819', 'EX-A911', 'PRE084;PRE 084', 'BCP25418', 'BDBM50039197', 'AKOS027439951', 'CCG-205008', 'SDCCGSBI-0050901.P002', 'NCGC00015808-01', 'NCGC00015808-02', 'NCGC00015808-03', 'NCGC00015808-04', 'NCGC00015808-05', 'NCGC00015808-09', 'NCGC00024669-01', 'NCGC00024669-02', 'NCGC00024669-03', 'AC-36824', 'HY-18100', 'CS-0007247', 'FT-0700447', 'NS00018418', '2-Morpholinoethyl1-Phenylcyclohexanecarboxylate', 'Q265978', 'BRD-K57304726-003-03-6', '2-(4-morpholino) ethyl 1-phenylcyclohexane-1-carboxylate', '2-(morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate', '1-Phenyl-cyclohexanecarboxylic acid 2-morpholin-4-yl-ethyl ester', 'MFCD00673883', '75136-54-8', 'PRE-084 (hydrochloride)', 'PRE-084 Hydrochloride', '2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate;hydrochloride', '2-Morpholinoethyl 1-phenylcyclohexanecarboxylate hydrochloride', 'SR-01000076063', 'PRE-084Hydrochloride', 'PRE-084, solid', 'UC7TX5NVC2', 'PRE-084 Hcl', 'MLS000860067', 'SCHEMBL7381926', 'CHEMBL1449159', 'DTXSID801017460', 'BCP16863', 'Tox21_500927', 'HY-18100A', 's6950', 'AKOS024458572', 'CCG-222231', 'CS-5241', 'LP00927', 'NCGC00094238-01', 'NCGC00261612-01', 'PRE 084;PRE084;PRE-084', 'MS-25502', 'SMR000326925', 'EU-0100927', 'N10865', 'P 2607', 'J-007184', 'SR-01000076063-1', 'SR-01000076063-3', '2-(4-Morpholinethyl) 1-phenylcyclohexanecarboxylate hydrochloride', '2-(4-Morpholinyl)ethyl 1-phenylcyclohexanecarboxylate hydrochloride', '2-morpholinoethyl 1-phenylcyclohexane-1-carboxylate hydrochloride', 'PRE-084 Hydrochloride is known as a highly selective sigma1 agonist.', '2-(MORPHOLIN-4-YL)ETHYL 1-PHENYLCYCLOHEXANE-1-CARBOXYLATE HYDROCHLORIDE', 'Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester, hydrochloride', 'Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester, hydrochloride (1:1)', 'Pre-084', 'PRE-084 (hydrochloride)', '75136-54-8']	317.199094	2.7091900000000004	positive	mcebio	pluskal_mce_1D1_F13_id
ZZORFUFYDOWNEF-UHFFFAOYSA-N	ZZORFUFYDOWNEF	COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1	COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1	sulfadimethoxine	['sulfadimethoxine', 'Sulphadimethoxine', '122-11-2', 'Sulfadimethoxydiazine', 'Albon', 'Sulfadimethoxin', 'Sulfadimetoxin', 'Sulfadimetoxina', 'Dimetazina', 'Madribon', 'Agribon', '4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfadimethoxinum', '4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide', 'Arnosulfan', 'Neostrepal', 'Theracanzan', 'Bactrovet', 'Deposul', 'Diasulfa', 'Diasulfyl', 'Dinosol', 'Dorisul', 'Madrigid', 'Madriqid', 'Madroxin', 'Madroxine', 'Maxulvet', 'Memcozine', 'Metoxidon', 'Omnibon', 'Persulfen', 'Radonin', 'Redifal', 'Roscosulf', 'Scandisil', 'Sulfastop', 'Sulfoplan', 'Abcid', 'Fuxal', 'Sudine', 'Sulxin', 'Symbio', 'Sulfadimetossina', 'Dimethoxysulfadiazine', '2,6-Dimethoxy-4-sulfanilamidopyrimidine', 'Solfadimetossina', '2,4-Dimethoxy-6-sulfanilamido-1,3-diazine', '6-Sulfanilamido-2,4-dimethoxypyrimidine', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-', 'NSC 683544', '2,6-Dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine', 'Agribon (TN)', 'Abcid (TN)', 'Di-Methox', 'SULFAMED-G', 'CHEBI:32161', 'UNII-30CPC5LDEX', '30CPC5LDEX', '4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide', 'EINECS 204-523-7', 'NSC-683544', 'NSC-757860', 'Sulfadimethoxinum [INN-Latin]', 'Sulfadimetoxina [INN-Spanish]', 'BRN 0306856', 'CCRIS 9326', 'DTXSID1023607', 'N(sup 1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'N1-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'Sulfadimethoxine-13C6', 'N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide', 'MLS000069720', '4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzolsulfonamid', 'DTXCID303607', 'Sulfanilamide, N(sup 1)-(2,6-dimethoxy-4-pyrimidinyl)-', '5-25-13-00290 (Beilstein Handbook Reference)', 'MFCD00057345', 'NSC683544', 'NCGC00016375-01', 'CAS-122-11-2', 'SMR000017367', 'Sulfadimethoxine [USP:INN:BAN:JAN:NF]', 'Sulfadimethoxinum (INN-Latin)', 'Sulfadimetoxina (INN-Spanish)', 'SULFADIMETHOXINE (MART.)', 'SULFADIMETHOXINE [MART.]', 'SULFADIMETHOXINE (USP-RS)', 'SULFADIMETHOXINE [USP-RS]', 'Sulfadimetoxine', 'Neostreptal', 'Sulfadimoxine', 'Suldixine', 'Sulfabon', 'Sulfadimethoxine [JAN]', 'Solfadimetossina [DCIT]', 'Sulfadimetossina [Italian]', 'SULFADIMETHOXINE (USP IMPURITY)', 'SULFADIMETHOXINE [USP IMPURITY]', 'SULFADIMETHOXINE (USP MONOGRAPH)', 'SULFADIMETHOXINE [USP MONOGRAPH]', 'Sulfadimethoxine (USP:INN:BAN:JAN:NF)', 'SR-01000000227', 'Ultrasulfon', 'Lasibon', 'Mecozine', 'Sulforal', 'Sumbio', 'AlbonBolus', 'Sdmo', 'SulfaMed', 'Albon Tablets', 'Albon or Agribon', 'Albon (veterinary)', 'Prestwick_979', 'Rofenaid (Salt/Mix)', 'Spectrum_001408', 'Sulfasol Soluble Powder', 'Opera_ID_1856', 'Prestwick0_000728', 'Prestwick1_000728', 'Prestwick2_000728', 'Prestwick3_000728', 'Spectrum2_001419', 'Spectrum3_001454', 'Spectrum4_000442', 'Spectrum5_001221', 'Albon Oral Suspension 5%', 'Di-Methox Injection 40%', 'CBKinase1_000256', 'CBKinase1_012656', 'Epitope ID:122237', 'Bactrovet Tablets 250 mg', 'SULFADIMETHOXINE40%', 'Cambridge id 5251398', 'Oprea1_486812', 'Oprea1_495206', 'SCHEMBL93845', 'Sulfadimethoxine (JAN/USP)', 'BSPBio_000656', 'BSPBio_002947', 'KBioGR_000824', 'KBioSS_001888', 'SULFADIMETHOXINE [MI]', 'sulfadimethoxine oral solution', 'Medacide-SDM Injection 10%', 'MLS000103402', 'MLS000104965', 'MLS001148602', 'CHEMBL62193', 'DivK1c_000088', 'SPECTRUM1501144', 'SULFADIMETHOXINE [INN]', 'SPBio_001498', 'SPBio_002595', 'Sulfadimethoxine Soluble Powder', 'BPBio1_000722', 'Sulfadimethoxine Injection 40%', 'component of Prazil (Salt/Mix)', 'component of Primor (Salt/Mix)', 'GTPL12638', 'HMS500E10', 'KBio1_000088', 'KBio2_001888', 'KBio2_004456', 'KBio2_007024', 'KBio3_002447', '4-Sulfa-2,6-dimethoxypyrimidine', 'Albon S.R. (Sustained Release)', 'J01ED01', 'SULFADIMETHOXINE [WHO-DD]', 'Sulfadimethoxine Solution 12.5%', 'component of Maxutrim (Salt/Mix)', 'component of Rofenaid (Salt/Mix)', 'NINDS_000088', '[(4-aminophenyl)sulfonyl](2,6-dimethoxypyrimidin-4-yl)amine', 'Bactrovet Oral Suspension 12.5%', 'HMS1570A18', 'HMS1921J15', 'HMS2090P11', 'HMS2092F21', 'HMS2097A18', 'HMS2230L05', 'HMS3370K02', 'HMS3655H05', 'HMS3714A18', 'Pharmakon1600-01501144', 'component of Trivalbon (Salt/Mix)', 'BCP15413', 'HY-B0337', 'Tox21_110405', 'CCG-38972', 'NSC757860', 's1962', 'SULFADIMETHOXINE [GREEN BOOK]', 'AKOS000485038', 'Sulfadimethoxine 12.5% Oral Solution', 'Tox21_110405_1', 'DB06150', 'KS-5335', 'Sulfadimethoxine for peak identification', '4-Sulfanilamido-2,6-dimethoxypyrimidine', 'Di-Methox Concentrated Solution 12.5%', 'IDI1_000088', 'SMP2_000079', '2,4-Dimethoxy-6-Sulfanilamidopyrimidine', 'NCGC00016375-02', 'NCGC00016375-03', 'NCGC00016375-04', 'NCGC00016375-05', 'NCGC00016375-06', 'NCGC00016375-09', 'NCGC00016375-10', 'NCGC00024020-03', 'NCGC00024020-04', 'AC-10998', 'SBI-0051656.P002', '6-Sulfanilamido-2,4-dimethoxy-1,3-diazine', 'AB00052219', 'FT-0603324', 'NS00000200', 'SW149624-4', 'Sulfadimethoxine Concentrated Solution 12.5%', '2,4-Dimethoxy-6-sulfanilamido-1,3-pyrimidine', 'D01142', 'EN300-761486', 'H10770', 'AB00052219-15', 'AB00052219-17', 'AB00052219_18', 'AB00052219_19', 'Sulfadimethoxine 1000 microg/mL in Acetonitrile', 'A804847', 'J-004764', 'Q4921678', 'SR-01000000227-2', 'SR-01000000227-4', 'Sulfadimethoxine, VETRANAL(TM), analytical standard', 'Sulfanilamide, N1-(2,6-dimethoxy-4-pyrimidinyl)-', '4-(p-Aminobenzenesulfonamido)-2,6-dimethoxypyrimidine', 'BRD-K71125014-001-05-7', 'BRD-K71125014-001-07-3', 'BRD-K71125014-001-17-2', 'N(Sup1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'Z56763920', 'Sulfadimethoxine, analytical standard, >=98.5% (TLC)', '4-amino-N-[2,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide', 'Sulfadimethoxine, European Pharmacopoeia (EP) Reference Standard', 'AGRIBON Concentrated Solution 12.5%, ALBON Concentrated Solution 12.5%', 'Sulfadimethoxine, United States Pharmacopeia (USP) Reference Standard', 'Sulfadimethoxine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'BBL023015', 'STK018258', 'sulfadimethoxine', 'Sulfadimethoxine', '122-11-2']	310.073576	-0.9172499999999976	positive	mcebio	pluskal_mce_1D1_F13_id
IDUYJRXRDSPPRC-NRFANRHFSA-N	IDUYJRXRDSPPRC	OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1	O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1	Oteseconazole	['Oteseconazole', '1340593-59-0', 'VT-1161', 'VIVJOA', 'VHH774W97N', 'Oteseconazole [USAN]', 'UNII-VHH774W97N', 'OTESECONAZOLE, (+)-', 'CHEMBL3311228', '(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl]propan-2-ol', '(R)-2-(2,4-Difluorophenyl)-1,1-Difluoro-3-(1h-Tetrazol-1-Yl)-1-(5-(4-(2,2,2-Trifluoroethoxy)phenyl)pyridin-2-Yl)propan-2-Ol', '2-Pyridineethanol, alpha-(2,4-difluorophenyl)-beta,beta-difluoro-alpha-(1H-tetrazol-1-ylmethyl)-5-(4-(2,2,2-trifluoroethoxy)phenyl)-, (alphaR)-', 'oteseconazol', 'oteseconazolum', '2-Pyridineethanol, alpha-(2,4-difluorophenyl)-beta,beta-difluoro-alpha-(1H-tetrazol-1-ylmethyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-, (alphaR)-', 'OTESECONAZOLE [INN]', 'Oteseconazole (USAN/INN)', 'OTESECONAZOLE [WHO-DD]', 'SCHEMBL17113021', 'CHEBI:188153', 'IDUYJRXRDSPPRC-NRFANRHFSA-N', 'EX-A8008', 'BDBM50046187', 'WHO 10138', 'AKOS032946517', 'DB13055', 'SB17420', 'VT-1161VT-1161', 'HY-17643', 'MS-29755', 'CS-0016914', 'NS00073475', 'D11785', 'D87154', 'Q27291837', '(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol', '(alphaR)-alpha-(2,4-Difluorophenyl)-beta,beta-difluoro-alpha-(1H-tetrazol-1-ylmethyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridineethanol', '(I+-R)-I+--(2,4-Difluorophenyl)-I2,I2-difluoro-I+--(1H-tetrazol-1-ylmethyl)-5-(4-(2,2,2-trifluoroethoxy)phenyl)-2-pyridineethanol', '2-Pyridineethanol, I+--(2,4-difluorophenyl)-I2,I2-difluoro-I+--(1H-tetrazol-1-ylmethyl)-5-(4-(2,2,2-trifluoroethoxy)phenyl)-, (I+-R)-', 'Oteseconazole', 'Oteseconazole', '1340593-59-0']	527.119222	3.682350000000002	both	mcebio	pluskal_mce_1D1_F13_id
HQNACSFBDBYLJP-UHFFFAOYSA-N	HQNACSFBDBYLJP	OC1CN(CCCOCCc2cc3c(cc2)scc3)C1	OC1CN(CCCOCCc2cc3c(cc2)scc3)C1	Edonerpic	['Edonerpic', '519187-23-6', '1-(3-(2-(Benzo[b]thiophen-5-yl)ethoxy)propyl)azetidin-3-ol', 'T-817', 'Edonerpic [INN]', 'Edonerpic [WHO-DD]', 'QY49O94S2W', 'J2.972.359A', '1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol', '3-Azetidinol, 1-[3-(2-benzo[b]thien-5-ylethoxy)propyl]-', '3-Azetidinol, 1-(3-(2-benzo(b)thien-5-ylethoxy)propyl)-', '1-(3-(2-(Benzo(b)thiophen-5-yl)ethoxy)propyl)azetidin-3-ol', '1-{3-[2-(1-benzothiophen-5-yl)ethoxy]propyl}azetidin-3-ol', 'edonerpic-maleate', 'Edonerpic [INN:WHO-DD]', 'UNII-QY49O94S2W', 'SCHEMBL27725', 'CHEMBL4302089', 'HQNACSFBDBYLJP-UHFFFAOYSA-N', 'EX-A4553', 'MFCD28502068', 'AKOS027337120', 'DB05938', 'NS00069286', 'P14964', 'A901341', 'Q27287558', '1-(3-(2-(1-benzothiophene-5-yl)ethoxy)propyl)-3-azetidinol', '1-(3-[2-(1-benzothiophen-5-yl)ethoxy]propyl) azetidin-3-ol', '1-{3-[2-(1-benzothiophen-5-yl)ethoxy]propyl}-3-azetidinol', 'T817', '1-[3-[2-(1-Benzothiophene-5-yl)ethoxy]propyl]azetidine-3-ol', '519187-97-4', 'Edonerpic maleate', 'T-817 maleate', 'T-817MA', 'J2.179.155E', '0LB9F7I5P3', '1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid', '1-(3-(2-(Benzo(b)thiophene-5-yl)ethoxy)propyl)azetidine-3-ol maleate', '3-Azetidinol, 1-(3-(2-benzo(b)thien-5-ylethoxy)propyl)-, (2Z)-2-butenedioate (1:1)', 'UNII-0LB9F7I5P3', 'SCHEMBL48064', 'CHEMBL4297438', 'EX-A3091', 'BDBM50559172', 'HY-17631A', 's6733', 'AKOS037515584', 'CS-8069', 'AC-36324', 'BS-17173', 'A16934', 'Q27236936', '1-(3-(2-(1-benzothiophen-5-yl)ethoxy)propyl)azetidin-3-ol maleate', '1-{3-[2-(1-benzothiophen-5-yl)ethoxy]propyl}-3-azetidinol maleate', '1-(3-(2-(1-benzothiophene-5-yl)ethoxy)propyl)-3-azetidinol maleate', '3-Azetidinol, 1-[3-(2-benzo[b]thien-5-ylethoxy)propyl]-, (2Z)-2-butenedioate (1', 'T-817 maleate; T-817MA', 'Edonerpic', 'Edonerpic maleate', '519187-97-4']	291.1293	2.04387	positive	mcebio	pluskal_mce_1D1_F13_id
GGMAXEWLXWJGSF-PEWBXTNBSA-N	GGMAXEWLXWJGSF	CSCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O	CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	217082-60-5	['217082-60-5', '[Pyr1]-Apelin-13', '(pGlu1)apelin-13', '[pGlu1]-Apelin-13', '(Glp1)-Apelin-13', 'Pyr-apelin-13', 'CHEMBL3184840', '(Pyr1)apelin-13', '[Pyr1]apelin-13', '(Glp1)-Apelin-13, human, bovine', 'p-Glu-Arg-Pro-Arg-Leu-Ser-His-Lys-Gly-Pro-Met-Pro-Phe', 'p-Glu-RPRLSHKGPMPF', '[Pyr1]-Apelin 13', 'Glp1-Apelin-13 human bovine', 'CHEBI:138186', 'BDBM50014619', 'MFCD01863147', 'AKOS024457089', 'NCGC00167298-01', 'L-p-Glu-L-Arg-L-Pro-L-Arg-L-Leu-L-Ser-L-His-L-Lys-Gly-L-Pro-L-Met-L-Pro-L-Phe', '(Pyr1)-Apelin-13 (human, bovine, mouse, rat) trifluoroacetate (H-Pyr-Arg-Pro-Arg-Leu-Ser-His-Lys-Gly-Pro-Met-Pro-Phe-OH)', '5-oxo-L-prolyl-L-arginyl-L-prolyl-L-arginyl-L-leucyl-L-seryl-L-histidyl-L-lysylglycyl-L-prolyl-L-methionyl-L-prolyl-L-phenylalanine', 'L-Phenylalanine, 5-oxo-L-Prolyl-L-arginyl-L-prolyl-L-arginyl-L-leucyl-L-seryl-L-histidyl-L-lysylglycyl-L-prolyl-L-methionyl-L-prolyl-', 'Pyr-RPRLSHKGPMPF-OH', '(Pyr1)-Apelin-13 (human, bovine, mouse, rat)', '217082-60-5', '[Pyr1]-Apelin-13', '217082-60-5']	1532.803436	-5.556019999999985	missing	mcebio	pluskal_mce_1D1_F13_id
OSKIRYSKGDEIOG-WTWMNNMUSA-N	OSKIRYSKGDEIOG	CCC(C)C(NC(=O)C(CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O	2-furoyl-LIGRLO-amide	['2-furoyl-LIGRLO-amide', '729589-58-6', '2-(2-Furoyl)-leu-ile-gly-arg-leu-orn-nh2', 'CHEMBL509819', 'N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide', 'HY-P1314', 'BDBM50412718', 'AKOS024457384', 'MS-31409', 'PD019049', 'CS-0029361', 'J3.551.595J', '2-furoyl-LIGRLO-amide', '2-Furoyl-LIGRLO-amide', '729589-58-6']	777.486108	-1.2052100000000037	both	mcebio	pluskal_mce_1D1_F14_id
XTWYTFMLZFPYCI-KQYNXXCUSA-N	XTWYTFMLZFPYCI	Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	Adenosine 5'-diphosphate	"[""Adenosine 5'-diphosphate"", 'Adenosine diphosphate', '58-64-0', ""adenosine-5'-diphosphate"", 'ADP', ""Adenosine 5'-(trihydrogen diphosphate)"", 'adenosine pyrophosphate', ""5'-Adp"", ""adenosine 5'-pyrophosphate"", 'ADP (nucleotide)', ""5'-Adenylphosphoric acid"", 'Adenosindiphosphorsaeure', ""Adenosine 5'-pyrophosphoric acid"", ""Adenosine-5'-diphosphat"", ""Adenosine 5'-diphosphoric acid"", 'Adenosine diphosphoric acid', ""Ado-5'-P-P"", 'H3adp', '110123-09-6', 'adenosine-5-diphosphate', 'BRN 0067722', 'CHEBI:16761', ""adenosine 5' diphosphate"", ""ADENOSINE, 5'-(TRIHYDROGEN PYROPHOSPHATE)"", '61D2G4IYVH', 'CHEMBL14830', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate', '20398-34-9', ""Adenosine-5'-Diphosphate, free acid"", '1,4-Cyclohexadiene-3,3,6,6-d4', 'MFCD00066473', 'Dynorphin A (1-13), ala(2)-trp(4)-', '((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate', '104746-05-6', '11062-03-6', '112360-08-4', '17791-27-4', ""4-(3-Carboxytrimethyleneoxy)-4/'/'-octylazobenzene"", 'Adenosine disphosphate', '[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid', 'Adenosine diphosphate;ADP', ""Adenosine 5'-diphosphate sodium salt"", 'C10H15N5O10P2', 'EINECS 200-392-5', 'UNII-61D2G4IYVH', '1amw', '1lkx', '1ucn', '1xxi', '1yrs', '2bfr', 'a-ADP', '1ao0', '1e8h', '1hi5', '1o0h', '1oz4', '1t3t', '1y8o', ""Adenosine5'-diphosphate"", 'ADP.H2', 'bmse000004', 'bmse000935', 'bmse000991', 'Epitope ID:137351', 'adenosine 5 inverted exclamation marka-diphosphate', 'Adenosine Diphosphate (ADP)', 'SCHEMBL24103', 'Adenosine diphosphate (6CI)', '4-26-00-03629 (Beilstein Handbook Reference)', 'GTPL1712', 'SCHEMBL18076199', 'BDBM31995', 'DTXSID60883210', '1m74', '2c02', 'ADENOSINE DIPHOSPHATE [MI]', 'BDBM50368125', 'PDSP1_001088', 'PDSP2_001072', 's9368', 'ADENOSINE DIPHOSPHATE [WHO-DD]', 'AKOS022179933', 'CCG-268971', 'CS-W011634', 'HY-W010918', 's10970', ""Adenosine, 5'-(trihydrogen diphosphate)"", 'NCGC00163322-01', 'AC-32145', 'AS-11755', 'BP-58727', ""Adenosine 5'-diphosphate, >=95% (HPLC)"", 'NS00014781', ""Adenosine diphosphate;Adenosine 5'-diphosphate"", ""Adenosine 5'-(trihydrogen diphosphate) (9CI)"", 'C00008', ""Adenosine 5'-(trihydrogen pyrophosphate) (8CI)"", 'EN300-1588520', 'Q185253', 'J-700143', '9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-b-D-glycero-pentofuranosyl}-9H-purin-6-amine', '9H-Purin-6-amine, 9-[5-O-[hydroxy(phosphonooxy)phosphinyl]-.beta.-D-ribofuranosyl]-', '9H-purin-6-amine, 9-[5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-glycero-pentofuranosyl]-', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate', 'DB-022410', 'Adenosine 5 inverted exclamation mark -diphosphate', 'Adenosine diphosphate; ADP', ""Adenosine 5'-diphosphate"", ""Adenosine 5'-diphosphate"", '58-64-0']"	427.029415	-2.555030000000001	negative	mcebio	pluskal_mce_1D1_F14_id
RDTVTSXTFYXNSG-HDNDNHAUSA-N	RDTVTSXTFYXNSG	CC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC1CSSCC(C(=O)NC(Cc2ccc(O)cc2)C(N)=O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC1=O	CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O	CYN 154806	['CYN 154806', '183658-72-2', 'CYN-154806', '(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-Acetamido-3-(4-nitrophenyl)propanoyl]amino]-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'CYN154806', 'BDBM85671', 'EX-A5981', 'HY-P1202', 'AKOS024456810', 'acetyl-4-nitrophenylalanyl-cyclo(cysteinyl-tyrosyl-tryptophyl-lysyl-threonyl-cysteinyl)-tyrosinamide', 'CAS_183658-72-2', 'CS-0028994', 'CYN 154806 (TFA)', 'HY-P1202A', 'CYN 154806 TFA', 'CS-0092714', 'CYN 154806 TFA(183658-72-2 free base)', 'CYN 154806 trifluoroacetate salt, >=98% (HPLC)', 'CYN 154806', 'CYN 154806 (TFA)', None]	1196.441937	-1.906390000000011	negative	mcebio	pluskal_mce_1D1_F14_id
AQFATIOBERWBDY-LNQSNDDKSA-N	AQFATIOBERWBDY	C=C1C2CCC3C4(C)CC(OC5OC(CO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O	C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O	Carboxyatractyloside	['Carboxyatractyloside', 'CATR', 'Carboxyatractyloside dipotassium', '33286-30-5', 'Gummiferin', '77228-71-8', '(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid', 'SNP1XL23E6', 'CXT', 'Carboxyatractyloside tripotassium salt', 'GTPL4572', 'SCHEMBL1612956', 'AQFATIOBERWBDY-LNQSNDDKSA-N', 'CHEBI:189512', 'HY-N1502', 'AKOS040759324', 'Kaur-16-ene-18,19-dioic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy]-, (2beta,15alpha)-', 'CS-0017047', 'C-4992', 'Q27075710', '(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid', '(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid', '(2alpha,8alpha,10alpha,13alpha,15beta)-15-hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid', '15alpha-Hydroxy-2beta-[[2-O-(3-methyl-1-oxobutyl)-3-O,4-O-disulfo-beta-D-glucopyranosyl]oxy]kaur-16-ene-18,19-dioic acid', 'Carboxyatractyloside (dipotassium)', 'HY-N2522', 'CS-0022793', 'Gummiferin (dipotassium)', 'Carboxyatractyloside', 'Carboxyatractyloside (dipotassium)', '33286-30-5']	770.212557	1.121800000000004	negative	mcebio	pluskal_mce_1D1_F14_id
YAPHUDCEMGABMM-OALUTQOASA-N	YAPHUDCEMGABMM	CC(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2	CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2	Ac-Leu-Arg-AMC	['Ac-Leu-Arg-AMC', '929621-79-4', '(2S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]-4-methylpentanamide', 'DTXSID501150013', 'HY-P1448', 'MS-29041', 'PD099883', 'CS-0034435', 'N-Acetyl-L-leucyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-argininamide', '(S)-2-Acetamido-N-((S)-5-guanidino-1-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-1-oxopentan-2-yl)-4-methylpentanamide', 'Ac-Leu-Arg-AMC', 'Ac-Leu-Arg-AMC', '929621-79-4']	486.259068	1.1652700000000042	both	mcebio	pluskal_mce_1D1_F14_id
UAXAYRSMIDOXCU-BJDJZHNGSA-N	UAXAYRSMIDOXCU	NC(=O)CC(NC(=O)C(N)CS)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)NCC(=O)O	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)O	NGR peptide	['NGR peptide', '651328-78-8', 'Glycine, L-cysteinyl-L-asparaginylglycyl-L-arginyl-L-cysteinyl-', 'NGR peptide Trifluoroacetate', '2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid', 'L-Cysteinyl-L-asparaginylglycyl-L-arginyl-L-cysteinyl-glycine', 'DTXSID50438430', 'HY-P1043', 'AKOS030608199', 'CS-0024605', 'NGR peptide (Trifluoroacetate)', 'HY-P1043A', 'CS-7687', 'MS-31239', 'NGR peptide', 'NGR peptide (Trifluoroacetate)', None]	608.2159	-6.126300000000007	missing	mcebio	pluskal_mce_1D1_F14_id
QMMRCKSBBNJCMR-KMZPNFOHSA-N	QMMRCKSBBNJCMR	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ANGIOTENSIN III	['ANGIOTENSIN III', 'Angiotensin III, human, mouse', 'Angiotensin III, Human', '5-Ile-angiotensin III', '13602-53-4', 'UNII-XH7F04LXTF', 'Angiotensin III, 5-ile-', '12687-51-3', '1-Desaspartyl-5-isoleucine angiotensin II', 'XH7F04LXTF', 'Des-asp(1)-(ile(5))-angiotensin II', 'Angiotensin II, 1-desaspartyl-5-isoleucine-', 'CHEBI:89666', '(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid', '1-De-L-aspartic acid-5-L-isoleucine-angiotensin II', 'Des-Asp-1-Angiotensin II', 'SCHEMBL9010604', 'CHEMBL1702539', 'BDBM85557', 'QMMRCKSBBNJCMR-KMZPNFOHSA-N', 'HY-P1540', 'MFCD00167500', 'AKOS024456669', 'NCGC00167131-01', 'CAS_12687-51-3', 'Angiotensin III trifluoroacetate salt hydrate', 'CS-0044838', 'Angiotensin III (H-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro-L-Phe-OH)', '(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid', '(S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-4-yl)methyl)-1,6-diamino-15-sec-butyl-12-(4-hydroxybenzyl)-1-imino-9-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid', 'ANGIOTENSIN III', 'Angiotensin III, human, mouse', '13602-53-4']	930.507572	-0.900740000000005	negative	mcebio	pluskal_mce_1D1_F14_id
IEAKEKFIXUZWEH-PKMKMBMKSA-N	IEAKEKFIXUZWEH	CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O	Gap19	['Gap19', '1507930-57-5', '(2S)-6-Amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid', 'Gap19 TFA', 'HY-P1136', 'AKOS025142096', 'CS-0028049', 'Gap19 (TFA)', 'HY-P1136A', 'MS-32086', 'CS-0110968', 'Gap19', 'Gap19 (TFA)', None]	1160.728129	-1.7968100000000249	negative	mcebio	pluskal_mce_1D1_F14_id
YUTZYVTZDVZBJJ-IHPCNDPISA-N	YUTZYVTZDVZBJJ	NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O	NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O	H-Lys-Trp-Lys-OH	['H-Lys-Trp-Lys-OH', '38579-27-0', 'Lysyl-tryptophyl-alpha-lysine', 'LYS-TRP-LYS', 'L-Lysine, N(2)-(N-L-lysyl-L-tryptophyl)-', 'N2-(N-L-Lysyl-L-tryptophyl)-L-lysine', '(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid', '(S)-6-Amino-2-((S)-2-((S)-2,6-diaminohexanamido)-3-(1H-indol-3-yl)propanamido)hexanoic acid', 'lysyltryptophyllysine', '1jev', 'CCRIS 2594', 'Lysyl-tryptophanyl-lysine', 'KWK-CO2', 'LYS-TRP-LYS ACETATE', 'SCHEMBL3384748', 'L-Lysyl-L-tryptophanyl-L-lysine', 'DTXSID00959443', 'CHEBI:160356', 'Lysyl-tryptophyl-lysine carboxylate', '(2S)-6-AMINO-2-[(2S)-2-[(2S)-2,6-DIAMINOHEXANAMIDO]-3-(1H-INDOL-3-YL)PROPANAMIDO]HEXANOIC ACID', 'HY-P1350', 'AKOS030531735', 'CS-8122', 'MS-28457', 'N~2~-{2-[(2,6-Diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}lysine', 'L-Lys-L-Trp-L-Lys-OH', 'A16959', 'H-Lys-Trp-Lys-OH', 'H-Lys-Trp-Lys-OH', '38579-27-0']	460.279804	-0.1332299999999948	both	mcebio	pluskal_mce_1D1_F14_id
MALFODICFSIXPO-KFKQDBFTSA-N	MALFODICFSIXPO	Cc1c(C(C)C2NCC(C)CC2O)ccc2c1CC1C2CC=C2CC(O)CCC21C	Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C	VERATRAMINE	['VERATRAMINE', '60-70-8', 'NSC 17821', '(3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diol', 'NSC17821', 'NSC23880', 'CHEBI:9951', 'RK363YG315', 'NSC-17821', 'NSC-23880', '(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol', '(3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol', 'NSC17821;NSC23880', 'NSC 23880', 'HSDB 3545', 'BRN 0055515', 'UNII-RK363YG315', 'Veratraman-3, 14,15,16,17-tetradehydro-, (3.beta.,23.beta.)-', 'WLN: L D6 B566 LU&TTTJ A1 E1 OQ FY1&- BT6MTJ CQ E1', '14,15,16,17-Tetradehydroveratraman-3,23-diol', 'VERATRAMINE [MI]', 'Veratraman-3,23-diol, 14,15,16,17-tetradehydro-, (3-beta,23-beta)-', '5-21-05-00297 (Beilstein Handbook Reference)', 'SCHEMBL335680', 'CHEMBL464724', 'DTXSID40871534', 'HY-N0837', 'BDBM50396007', 'MFCD00468124', 's3911', 'Veratraman-3,23-diol, 14,15,16,17-tetradehydro-, (3beta,23beta)-', 'AKOS030526858', 'CCG-268761', '(2S,3R,5S)-2-((S)-1-((3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-2,3,4,6,6a,11,11a,11b-octahydro-1H-benzo[a]fluoren-9-yl)ethyl)-5-methylpiperidin-3-ol', 'AC-33967', 'BS-17189', 'BCP0726000092', '1ST169043', 'V0148', 'A868905', 'Q15427945', '(3beta,23beta)-14,15,16,17-Teradehydroveratraman-3,23-diol', '(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidin-3-ol', '3-PIPERIDINOL, 5-METHYL-2-((1S)-1-((3S,6AR,11AS,11BR)-2,3,4,6,6A,11,11A,11B-OCTAHYDRO-3-HYDROXY-10,11B-DIMETHYL-1H-BENZO(A)FLUOREN-9-YL)ETHYL)-, (2S,3R,5S)-', 'NSC 23880; (2S,3R,5S)-5-Methyl-2-[(1S)-1-[(3S,6aR,11aS,11bR)-2,3,4,6,6a,11,11a,11b-octahydro-3-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl]-3-piperidinol;', 'NSC17821; NSC23880', 'VERATRAMINE', 'Veratramine', '60-70-8']	409.298079	4.375680000000004	positive	mcebio	pluskal_mce_1D1_F14_id
LPZSTPCYWWRQFU-VILODJCFSA-N	LPZSTPCYWWRQFU	COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)CC(C)C)C24	COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24	Bruceine A	['Bruceine A', '25514-31-2', 'BRUCEIN A', 'methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate', 'Isobruceine A', 'Dihydrobrusatol', 'Bruceantin A', 'NSC 310616', 'CHEMBL250451', 'SCHEMBL5928607', 'CHEBI:189511', 'DTXSID901318520', 'HY-N0841', 'MFCD28167765', 'NSC310616', 'AKOS030526754', 'NSC-310616', 'MS-29680', 'Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-', 'Picras-3-en-21-oic acid,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.)-', 'Dihydrobrusatol; NSC310616', 'Bruceine A', 'Bruceine A', '25514-31-2']	522.210112	0.5969000000000009	missing	mcebio	pluskal_mce_1D1_F15_id
GBROUWPNYVBLFO-QHCPKHFHSA-N	GBROUWPNYVBLFO	CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccccc1)C(=O)O	CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O	77128-73-5	['77128-73-5', 'Fmoc-N-Me-Phe-OH', 'Fmoc-MePhe-OH', 'Fmoc-N-methyl-L-phenylalanine', '(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-phenylpropanoic acid', 'N-Fmoc-N-methyl-L-phenylalanine', 'Fmoc-N-Me-L-Phe-OH', 'L-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-', '(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoic acid', 'N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-phenylalanine', 'Fmoc-L-MePhe-OH', 'N-alpha-(9-Fluorenylmethyloxycarbonyl)-N-alpha-methyl-L-phenylalanine', 'MFCD00151938', 'Fmoc-Nalpha-methyl-L-phenylalanine', 'SCHEMBL120595', 'GBROUWPNYVBLFO-QHCPKHFHSA-N', 'ZB0880', 'AKOS015837150', 'AKOS015908459', 'CS-W011702', 'HY-W010986', 'AC-24162', 'AM808172', 'DS-13395', 'F1167', 'EN300-1692653', 'A850900', 'Fmoc-N-Me-Phe-OH, >=99.0% (sum of enantiomers, HPLC)', 'N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N-methyl-L-phenylalanine', '(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-3-phenylpropanoic acid', '(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-phenylpropanoicacid', '(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid', 'N-(9H-Fluorene-9-ylmethoxycarbonyl)-N-methyl-L-phenylalanine', '77128-73-5', 'Fmoc-N-Me-Phe-OH', '77128-73-5']	401.162708	4.019050000000003	positive	mcebio	pluskal_mce_1D1_F15_id
BAQAVOSOZGMPRM-QBMZZYIRSA-N	BAQAVOSOZGMPRM	OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl	OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl	Sucralose	"['Sucralose', '56038-13-2', 'Trichlorosucrose', 'Splenda', 'Aspasvit', 'EINECS 259-952-2', ""1',4,6'-Trichlorogalactosucrose"", 'UNII-96K6UQ3ZD4', '96K6UQ3ZD4', 'Sucrazit', 'Trichlorogalactosucrose', 'CHEBI:32159', 'BRN 3654410', 'Sansweet su 100', 'CCRIS 8449', '1,6-Dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside', 'Trichlorogalacto-sucrose', 'DTXSID1040245', 'HSDB 7964', 'San sweet sa 8020', '1,6-Dichloro-1,6-dideoxy-beta-D-fructofuranosyl-4-chloro-4-deoxy-alpha-D-galactopyranoside', 'NSC-759272', 'E955', 'INS NO.955', ""4,1',6'-trichlorogalactosucrose"", 'CHEMBL3185084', 'DTXCID9020245', 'INS-955', 'alpha-D-Galactopyranoside, 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-', 'NSC 759272', '(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol', 'SUCRALOSE (II)', 'SUCRALOSE [II]', ""1',4',6'-TRICHLORO-GALACTOSUCROSE"", 'Acucar Light', 'E-955', 'SUCRALOSE (MART.)', 'SUCRALOSE [MART.]', 'SUCRALOSE (USP-RS)', 'SUCRALOSE [USP-RS]', '(2R,3R,4R,5R,6R)-2-(((2R,3S,4S,5S)-2,5-Bis(chloromethyl)-3,4-dihydroxytetrahydrofuran-2-yl)oxy)-5-chloro-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol', '.alpha.-D-Galactopyranoside, 1,6-dichloro-1,6-dideoxy-.beta.-D-fructofuranosyl 4-chloro-4-deoxy-', 'SUCRALOSE (EP MONOGRAPH)', 'SUCRALOSE [EP MONOGRAPH]', 'MFCD03648615', ""4,1',6'-Trichloro-4,1',6'-trideoxy-galacto-sucrose"", 'E955;Trichlorosucrose', 'CAS-56038-13-2', 'Sucralose [BAN:NF]', 'Sucralose; 1,6-Dichloro-1,6-dideoxy-beta-d-fructofuranosyl 4-chloro-4-deoxy-alpha-d-galactopyranoside', 'SUCRALOSE [FCC]', 'SUCRALOSE [MI]', 'SUCRALOSE [INCI]', 'SCHEMBL3686', 'SUCRALOSE [WHO-DD]', '1,6-Dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactose', 'Sucralose, analytical standard', 'HMS2093H16', 'Pharmakon1600-01505953', 'HY-N0614', 'Sucralose, >=98.0% (HPLC)', 'Tox21_113658', 'Tox21_201752', 'Tox21_303425', 'BDBM50367128', 'NSC759272', 's4214', 'AKOS015962432', 'CCG-213995', 'CS-8130', 'a-D-Galactopyranoside, 1,6-dichloro-1,6-dideoxy-b-D-fructofuranosyl4-chloro-4-deoxy-', 'NCGC00249110-01', 'NCGC00249110-03', 'NCGC00249110-04', 'NCGC00257400-01', 'NCGC00259301-01', '(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-(hydroxymethyl)tetrahydropyran-3,4-diol', '1-(1,6-Dichloro-1,6-dideoxy-beta-D-fructofuranosyl)-4-chloro-4-deoxy-alpha-D-galactopyranoside', 'SBI-0206860.P001', 'Sucralose 1000 microg/mL in Acetonitrile', ""1',4',6'-Trideoxy-trichloro-galactosucrose"", 'NS00000320', 'A22902', 'AB01563242_01', 'AB01563242_02', 'Q410209', 'SR-05000001935', 'SR-05000001935-1', 'W-203112', 'BRD-K58968598-001-03-6', 'Sucralose, European Pharmacopoeia (EP) Reference Standard', 'Sucralose, United States Pharmacopeia (USP) Reference Standard', 'Sucralose, Pharmaceutical Secondary Standard; Certified Reference Material', '1,6-Dichloro-1,6-dideoxy-beta-D-fructofuranosyl-4-chloro-4-deoxy-a-D-galactopyranoside', '(2R,3R,4R,5R,6R)-2-((2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy)-5-chloro-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol', ""1',6'-dichloro-1',6-dideoxy-beta-D-fructofuranosyl-4-chloro-4-deoxy-alpha-D-galactopyranoside"", '1,6-dichloro-1,6-dideoxy-.beta.-d-fructofuranosyl-4-chloro-4-deoxy-.alpha.-d-galactopyranoside', '40J', 'Sucralose FCC', 'Sucralose, 98%', '(2R,3R,4R,5R,6R)-2-{[(2S,3R,4R,5R)-2,5-BIS(CHLOROMETHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]OXY}-5-CHLORO-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4-DIOL', '1,6-Dichloro-1,6-dideoxy-beta-D-fructofuranosyl  4-chloro-4-deoxy-alpha-D-galactopyranoside', 'WURCS=2.0/2,2,1/[a2112h-1a_1-5_4*Cl][ha122h-2b_2-5_1*Cl_6*Cl]/1-2/a1-b2', 'E955; Trichlorosucrose', 'Sucralose', 'Sucralose', '56038-13-2']"	396.014551	-1.6561000000000003	negative	mcebio	pluskal_mce_1D1_F15_id
ZCOLJUOHXJRHDI-CMWLGVBASA-N	ZCOLJUOHXJRHDI	O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12	O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	Genistin	"['Genistin', '529-59-9', 'Genistoside', 'Genistine', 'Genistein 7-glucoside', 'Genistein glucoside', 'Genisteol 7-monoglucoside', 'Genistein 7-O-beta-D-glucoside', 'Glucosyl-7-genistein', 'CHEBI:27514', 'genistein 7-O-glucoside', '1POG3SCN5T', 'MFCD00016883', 'Genistein, 7-O-beta-D-glucoside', ""4',5,7-trihydroxyisoflavone 7-D-glucoside"", 'Genistein, 7-beta-D-glucopyranoside', '5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside', '5-hydroxy-3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', ""4',5,7-Trihydroxyisoflavone 7-.beta.-D-glucopyranoside"", 'NSC 5112', 'UNII-1POG3SCN5T', 'Glucopyranoside, genistein-7, beta-D-', 'BRN 0064479', 'NSC-5112', 'Genistein-7-O-beta-D-glucopyranoside', '7-O-.beta.-D-glucopyranosyl genistein', 'Genistin,(S)', ""4',5,7-Trihydroxyisoflavone 7-glucoside"", '5-hydroxy-3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'GENISTIN [USP-RS]', 'SCHEMBL62148', 'Genistin, analytical standard', '4-18-00-02732 (Beilstein Handbook Reference)', 'MLS006010735', 'BIDD:ER0520', 'CHEMBL486625', 'MEGxp0_000436', 'GENISTEIN GENISTIN [MI]', 'DTXSID3022324', 'ACon1_001495', 'Genistin - CAS 529-59-9', 'Genistin, >=97.5% (TLC)', 'Genistein 7-O-b-D-glucopyranoside', 'HY-N0595', 'BDBM50025609', 'AKOS025146960', 'CCG-208377', 'CS-4240', '4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-', 'NCGC00163559-01', 'NCGC00163559-02', 'NCGC00180447-01', '1ST40177', 'AS-11684', 'SMR003929926', 'G0358', 'C09126', 'GENISTEIN 7-O-.BETA.-D-GLUCOPYRANOSIDE', 'Genistin, primary pharmaceutical reference standard', 'Q-100603', 'Q5533221', 'BRD-K51391729-001-01-4', 'GENISTIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]', 'Genistin, from Glycine max (soybean), >=95% (HPLC)', ""5,4'-DI-HYDROXYISOFLAVONE-7-O-.BETA.-D-GLUCOPYRANOSIDE"", 'Genistin, United States Pharmacopeia (USP) Reference Standard', ""Isoflavone, 4',5,7-trihydroxy-, 7-D-glucoside"", 'Genistein glycoside', 'Genistine; Genistoside; Genistein 7-O-β-D-glucopyranoside', 'Genistin', 'Genistin', '529-59-9']"	432.105647	-1.2458800000000003	both	mcebio	pluskal_mce_1D1_F15_id
HAVWRBANWNTOJX-UHFFFAOYSA-N	HAVWRBANWNTOJX	COc1c(O)c(O)c2oc(=O)ccc2c1	COc1c(O)c(O)c2oc(=O)ccc2c1	Fraxetin	['Fraxetin', '574-84-5', '7,8-Dihydroxy-6-methoxy-2H-chromen-2-one', '7,8-Dihydroxy-6-methoxycoumarin', '7,8-dihydroxy-6-methoxychromen-2-one', '2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-', '7,8-Dihydroxy-6-methoxy-2-benzopyrone', 'CD3GD44O3K', '7,8-Dihydroxy-6-methoxy-chromen-2-one', 'CHEMBL54909', 'CHEBI:5169', 'UNII-CD3GD44O3K', 'Fraxetol', '8-hydroxyscopoletin', 'EINECS 209-376-2', 'Spectrum_001507', 'SpecPlus_000477', 'FRAXETIN [MI]', 'Spectrum2_001639', 'Spectrum3_001842', 'Spectrum4_001686', 'Spectrum5_000332', '7,8-Dihydroxy-6-methoxy-2H-1-benzopyran-2-one', 'Oprea1_735469', 'SCHEMBL43472', 'BSPBio_003224', 'Fraxetin, analytical standard', 'KBioGR_001952', 'KBioSS_001987', 'MLS002207123', 'DivK1c_006573', 'SPECTRUM1504069', 'SPBio_001737', 'MEGxp0_000506', 'ACon0_001071', 'ACon1_000442', 'KBio1_001517', 'KBio2_001987', 'KBio2_004555', 'KBio2_007123', 'KBio3_002724', 'DTXSID00205992', 'HAVWRBANWNTOJX-UHFFFAOYSA-N', '7,8-dihydroxy-6-methoxy coumarin', 'KUC106681N', 'HY-N0580', 'TNP00177', 'Coumarin, 7,8-dihydroxy-6-methoxy', 'BDBM50206215', 'CCG-38759', 'MFCD00006873', 's9503', 'Coumarin, 7,8-dihydroxy-6-methoxy-', 'AKOS000277991', '7,8-Dihydroxy-6-methoxycoumarin, 98%', 'NCGC00017270-01', 'NCGC00017270-02', 'NCGC00017270-03', 'NCGC00017270-04', 'NCGC00017270-05', 'NCGC00096046-01', 'NCGC00096046-02', 'NCGC00169075-01', 'NCGC00169075-02', 'AC-34572', 'AS-67313', 'SMR000112323', 'KSC-11-207-12', '1ST164155', 'CS-0009115', 'Fraxetin (7,8-Dihydroxy-6-methoxycoumarin)', 'FT-0632418', 'NS00033734', '7,8-Dihydroxy-6-methoxy-2H-chromen-2-one #', 'C09265', 'SR-05000002449', 'Q-100662', 'SR-05000002449-1', 'BRD-K76587808-001-03-8', 'Q15410973', 'InChI=1/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H', 'STL564671', 'DB-050316', 'A14554', 'Fraxetin', 'Fraxetin', '574-84-5']	208.037173	0.2970399999999998	positive	mcebio	pluskal_mce_1D1_F15_id
CRSFLLTWRCYNNX-QBNNUVSCSA-N	CRSFLLTWRCYNNX	COc1c(O)c(OC2OC(CO)C(O)C(O)C2O)c2oc(=O)ccc2c1	COc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(=O)ccc2c1	Fraxin	['Fraxin', '524-30-1', 'paviin', 'Fraxetin-8-O-glucoside', 'Fraxoside', 'FRAXINE', '2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-', 'V7M270Y072', '8-(beta-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one', 'MFCD00010093', '2H-1-Benzopyran-2-one, 8-(.beta.-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-', '7-Hydroxy-6-methoxy-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one', 'UNII-V7M270Y072', '7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one', 'EINECS 208-355-5', 'FRAXIN [MI]', 'Fraxin, analytical standard', 'FRAXETOL 8-GLUCOSIDE', 'MLS002473090', 'fraxetin-8-O-beta-D-glucoside', 'CHEBI:5170', 'CHEMBL293864', 'MEGxp0_000484', 'SCHEMBL1227439', 'ACon1_000325', 'EX-A8002Y', 'DTXSID30200410', 'CRSFLLTWRCYNNX-QBNNUVSCSA-N', 'fraxetin-8-beta-D-glucopyranoside', 'HMS2225L24', 'HY-N0579', 'fraxetin-8-O-beta-D-glucopyranoside', 'BDBM50428429', 's9296', 'AKOS037514646', 'CCG-268292', 'NCGC00169184-01', '7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one', 'AC-34583', 'AS-77295', 'SMR001397192', 'FRAXETIN 8-.BETA.-D-GLUCOPYRANOSIDE', 'CS-0009114', 'NS00032506', 'Q-100594', 'Q1452081', 'BRD-K31984062-001-01-6', '8-(beta-d-glucopyranosyloxy)-7-hydroxy-6-methoxycoumarin', '7,8-DIHYDROXY-6-METHOXYCOUMARIN 8-.BETA.-D-GLUCOPYRANOSIDE', '7-hydroxy-6-methoxy-2-oxo-2H-chromen-8-yl beta-D-glucopyranoside', 'METHYL3,3,3-TRIFLUORO-2-[2,2,2-TRIFLUORO-ACETYLIMINO]PROPIONATE', '7-hydroxy-6-methoxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one', 'InChI=1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s', 'Fraxin', 'Fraxin', '524-30-1']	370.089997	-2.2298599999999986	negative	mcebio	pluskal_mce_1D1_F15_id
PZSJOBKRSVRODF-UHFFFAOYSA-N	PZSJOBKRSVRODF	COc1c(OC(C)=O)ccc(C=O)c1	COc1c(OC(C)=O)ccc(C=O)c1	Vanillin acetate	['Vanillin acetate', '4-Formyl-2-methoxyphenyl acetate', '881-68-5', 'Acetylvanillin', '4-Acetoxy-3-methoxybenzaldehyde', 'Acetovanillin', 'Vanillin, acetate', '4-O-Acetylvanillin', 'O-Acetylvanillin', 'BENZALDEHYDE, 4-(ACETYLOXY)-3-METHOXY-', '3-methoxy-4-acetoxybenzaldehyde', '4-Formyl-2-methoxyphenol acetate', '(4-formyl-2-methoxyphenyl) acetate', '4-(Acetyloxy)-3-methoxybenzaldehyde', 'FEMA No. 3108', 'NSC 8499', 'NSC 25863', '873YNA60FY', 'CHEMBL5201508', 'Benzaldehyde, 4-acetoxy-3-methoxy', 'NSC-8499', 'MFCD00003362', 'NSC-25863', 'UNII-873YNA60FY', 'EINECS 212-920-1', 'Vanillin acetate, 98%', '4-Acetoxy-m-anisaldehyde', 'METHOXYBENZALDEHYDE,', 'bmse010102', 'SCHEMBL81717', 'VANILLIN ACETATE [FHFI]', 'DTXSID4061256', 'CHEBI:86956', 'FEMA 3108', 'NSC8499', 'Vanillin acetate, >=98%, FG', '4-formyl-2-methoxy phenyl acetate', 'NSC25863', 'STR04948', 'AC8433', 'BDBM50600404', 's3976', 'AKOS000120693', 'CCG-266532', 'CS-W010664', 'HY-W009948', 'AMY202100130', 'SY017005', 'acetic acid 4-formyl-2-methoxy-phenyl ester', 'FT-0633072', 'NS00022863', 'V0104', 'EN300-18411', 'L-PYROGLUTAMICACIDPENTACHLOROPHENYLESTER', 'W-100415', 'Q27159292', 'Z57887888', '4736-37-2', 'ALBB-001408', 'BBL013704', 'STK397377', 'DB-031946', 'Vanillin acetate', 'Vanillin acetate', '881-68-5']	194.057909	0.4534699999999997	missing	mcebio	pluskal_mce_1D1_F15_id
FYSHYFPJBONYCQ-QWHCGFSZSA-N	FYSHYFPJBONYCQ	COc1c(OC)c(O)c2c(c1)CC(C)C(C)Cc1cc(OC)c(OC)c(OC)c1-2	COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2	Schisanhenol	['Schisanhenol', '(+)-Gomisin K3', '69363-14-0', 'Schizanhenol', 'gomisin K3', 'UNII-80Y5907NIW', '80Y5907NIW', 'NSC 330515', 'DTXSID40219452', 'NSC330515', 'NSC-330515', 'Gomisin-K3', 'Dibenzo(a,c)cycloocten-1-ol, 5,6,7,8-tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyl-, (6S,7R)-', 'DIBENZO(A,C)CYCLOOCTEN-1-OL, 5,6,7,8-TETRAHYDRO-2,3,10,11,12-PENTAMETHOXY-6,7-DIMETHYL-, (6S,7R,12AR)-', 'Dibenzo(a,c)cycloocten-1-ol, 5,6,7,8-tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyl-, stereoisomer', 'Dibenzo[a,c]cycloocten-1-ol, 5,6,7,8-tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyl-, (6S,7R)-', 'MLS000728486', 'CHEMBL490125', 'DTXCID60141943', 'HMS2214M09', 'NSC781767', 'AKOS040759072', 'NSC-781767', 'NCGC00247517-01', 'AC-34852', 'SMR000445693', 'G0542', 'Q27269179', '(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-3-ol', 'MFCD28411506', 'Schizanhenol; Gomisin-K3', 'Schisanhenol', 'Schisanhenol', '69363-14-0']	402.204239	1.2091000000000005	positive	mcebio	pluskal_mce_1D1_F15_id
IJRJBQGVWNVZSA-UHFFFAOYSA-N	IJRJBQGVWNVZSA	CCCCCCCCCCCCCCCCCCN1C(=CC=CC2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	CCCCCCCCCCCCCCCCCCN1C(=CC=CC2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	40957-95-7	"['40957-95-7', ""1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine"", 'DTXSID401211775', '1-Octadecyl-2-[(1E,3E)-3-(1-octadecyl-3,3-dimethyl-2,3-dihydro-1H-indole-2-ylidene)-1-propenyl]-3,3-dimethyl-3H-indole-1-ium', '2-[3-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole', '41085-99-8', ""1,1'-Di-n-octadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate"", '(2Z)-2-[(E)-3-(3,3-Dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole;perchlorate', '2-[3-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole;perchlorate', 'DII', 'DiIC18(3)', ""1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanin perchlorate"", 'JVXZRNYCRFIEGV-UHFFFAOYSA-M', 'DTXSID601336591', '1,1a(2)-Dioctadecyl-3,3,3a(2),3a(2)-tetramethylindocarbocyanine perchlorate', '2-[(1E)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecylindol-1-ium perchlorate ion', '2-[(1E)-3-[(2E)-3,3-dimethyl-1-octadecylindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-octadecylindol-1-ium perchlorate ion', '2-[(1E)-3-[(2Z)-3,3-dimethyl-1-octadecylindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-octadecylindol-1-ium perchlorate ion', 'dilC18(3) dye', ""1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate"", 'DilC18(3)', 'CHEBI:52029', 'HY-D0083', 'AKOS000814240', 'CS-6190', 'AS-78081', 'J-100126', 'Q5269992', ""1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate, 97%"", ""1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate, BioReagent, suitable for fluorescence, >=98.0% (TLC)"", '2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate', '3H-Indolium, 2-[3-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl]-3,3-dimethyl-1-octadecyl-, perchlorate', '40957-95-7', 'DiI', '41085-99-8']"	833.764628	17.953059999999976	missing	mcebio	pluskal_mce_1D1_F15_id
KQFCNGKUXYNDPF-UHFFFAOYSA-O	KQFCNGKUXYNDPF	Cc1ccc(S(=O)(=O)N(CCCC(=O)ON2C(=O)CCC2=O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1	Cc1ccc(S(=O)(=O)N(CCCC(=O)ON2C(=O)CCC2=O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1	SCHEMBL6363200	['SCHEMBL6363200', '9-({4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}(4-methylbenzenesulfonyl)carbamoyl)-10-(3-sulfopropyl)acridin-10-ium', '199293-83-9', 'NSP-SA-NHS', '3-(9-((4-((2,5-Dioxopyrrolidin-1-yl)oxy)-4-oxobutyl)(tosyl)carbamoyl)acridin-10-ium-10-yl)propane-1-sulfonate', '3-[9-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate', 'SCHEMBL20718734', 'EX-A5359', 'HY-D0893', 'AC-33257', 'MS-31094', 'CS-0015215', 'F82074', 'Acridinium, 9-[[[4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutyl][(4-methylphenyl)sulfonyl]amino]carbonyl]-10-(3-sulfopropyl)-, inner salt', 'SCHEMBL6363200', 'NSP-SA-NHS', '199293-83-9']	682.152363	2.011050000000001	positive	mcebio	pluskal_mce_1D1_F15_id
GRSZFWQUAKGDAV-KQYNXXCUSA-N	GRSZFWQUAKGDAV	O=c1nc[nH]c2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O	O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4691-65-0	"['4691-65-0', ""Disodium 5'-inosinate"", 'Disodium inosinate', 'Sodium inosinate', ""5'-Imp disodium salt"", 'IMP disodium salt', ""5'-INOSINIC ACID, DISODIUM SALT"", 'FEMA No. 3669', ""Disodium inosine-5'-monophosphate"", ""Inosine 5'-monophosphate disodium"", ""Inosine-5'-monophosphate disodium"", ""Inosine 5'-monophosphate disodium salt"", ""Sodium 5'-inosinate"", ""5'-IMPdisodium salt"", 'T2ZYA7KC05', ""5'-Inosinic acid, sodium salt (1:2)"", 'IMP sodium salt', ""inosine-5'-monophosphate disodium salt"", ""Inosine-5'-monophosphoric acid disodium salt"", 'disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate', ""Sodium Inosine 5'-Phosphate (2:1)"", ""Disodium inosine 5'-monophosphate"", ""Disodium inosine 5'-phosphate"", ""Inosine 5'-monophosphate, disodium salt"", ""5'-Inosinic Acid Disodium Salt"", 'CCRIS 6560', ""Inosin-5'-monophosphate disodium"", 'EINECS 225-146-4', 'NSC 20263', 'Inosic Acid Disodium Salt', 'UNII-T2ZYA7KC05', ""5'-IMP 2Na"", 'Disodium 5-Inosinate', ""Inosine-5'-monophosphate sodium salt"", 'NSC-20263', ""sodium 5'-ribonucleotides"", 'Disodium Inosinate (I+G)', ""disodium 5'-ribonucleotides"", ""inosine 5'-monophosphoric acid disodium salt"", 'Inosine monophosphate disodium', 'SCHEMBL316941', 'INS NO.631', 'DISODIUM INOSINATE [FCC]', 'DTXSID4044242', 'DISODIUM INOSINATE [INCI]', 'INS-631', 'CHEBI:184785', 'DISODIUM INOSINATE [MART.]', ""Disodium 5'-Ribonucleotide (I+G)"", 'DISODIUM INOSINATE [USP-RS]', 'DISODIUM INOSINATE [WHO-DD]', ""Inosine-5'-monophosphateDisodiumSalt"", 'AKOS015896269', 'AKOS015918501', 'AKOS024282555', ""DISODIUM 5'-INOSINATE [FHFI]"", 'CCG-268550', 'E 631 (FOOD ENHANCEMENT AGENT)', 'Inosine monophosphate disodium [WHO-DD]', '[(3S,2R,4R,5R)-3,4-dihydroxy-5-(6-oxohydropurin-9-yl)oxolan-2-yl]methyl dihydr ogen phosphate, sodium salt, sodium salt', 'AS-57564', 'sodium ((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl phosphate', 'E 631', 'E-631', 'I0036', 'Q905782', '14999-51-0', 'disodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl phosphate', 'sodium ((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9(6H)-yl)tetrahydrofuran-2-yl)methyl phosphate', 'IMP (disodium salt); Disodium inosinate', '4691-65-0', ""Disodium 5'-inosinate"", '4691-65-0']"	348.0471	-1.6804300000000008	negative	mcebio	pluskal_mce_1D1_F16_id
UPZKDDJKJWYWHQ-UHFFFAOYSA-N	UPZKDDJKJWYWHQ	N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1	N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1	Rhodamine 110	['Rhodamine 110', 'Xanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, inner salt', '30378-58-6', 'Benzoic acid, 2-(6-amino-3-imino-3H-xanthen-9-yl)-', 'SCHEMBL458205', 'DTXSID60907369', 'DTXSID601202473', 'Xanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, hydroxide, inner salt', '2-(3,6-Diaminoxanthylium-9-yl)benzoate', '2-(6-amino-3-imino-3h-xanthen-9-yl)benzoic acid', '102330-07-4', '2-(3-Imino-6-amino-3H-xanthen-9-yl)benzoic acid', '13558-31-1', 'Rhodamine 110 chloride; RH110', 'Rhodamine 110', 'Rhodamine 110', '13558-31-1']	330.100442	3.2405800000000005	positive	mcebio	pluskal_mce_1D1_F16_id
UNGMOMJDNDFGJG-UHFFFAOYSA-O	UNGMOMJDNDFGJG	O=C(O)c1cc(C(=O)O)c(C2=c3cc4CCC[N+]5=c4c(c3Oc3c2cc2CCCN4CCCc3c24)CCC5)cc1	O=C(O)c1cc(C(=O)O)c(C2=c3cc4CCC[N+]5=c4c(c3Oc3c2cc2CCCN4CCCc3c24)CCC5)cc1	16-(2,4-dicarboxyphenyl)-3??-oxa-9,23-diazaheptacyclo[17.7.1.1?,?.0(2),(1)?.0?,(1)?.0(2)(3),(2)?.0(1)(3),(2)?]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium	"['16-(2,4-dicarboxyphenyl)-3??-oxa-9,23-diazaheptacyclo[17.7.1.1?,?.0(2),(1)?.0?,(1)?.0(2)(3),(2)?.0(1)(3),(2)?]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium', 'SCHEMBL10293765', 'C33H31N2O5', 'J3.530.974H', '4-[2,3,5,6,10,11,12,13,14,15-Decahydro-3a-aza-12a-azonia-16-oxa-1H,4H-dibenzo[de,jk]pentacene-8-yl]isophthalic acid', ""9-[4-Carboxy-2-carboxylatophenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizine-4-ium"", '216699-35-3', '5-carboxy-X-rhodamine', '5-ROX', '5-CXR', '5-Carboxy-X-rhodamine triethylamin salt', '3-carboxy-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate', 'SCHEMBL592782', 'SCHEMBL19844002', 'CHEBI:51638', 'DTXSID701314908', 'HY-D0784', 'MFCD01862979', 'CS-5041', 'C3538', 'F12235', 'F12249', 'J-100049', 'Q27122698', '5-CARBOXY-X-RHODAMINE TRIETHYLAMINE SALT, FOR FLUORESCENCE*', ""5-carboxy-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)benzoate"", ""9-[2,4(or 2,5)-Dicarboxyphenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j inverted exclamation marka]diquinolizin-18-ium inner salt"", '16-(2,4-dicarboxyphenyl)-3??-oxa-9,23-diazaheptacyclo[17.7.1.1?,?.0(2),(1)?.0?,(1)?.0(2)(3),(2)?.0(1)(3),(2)?]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium', '5-ROX', '216699-35-3']"	535.222749	3.574970000000002	positive	mcebio	pluskal_mce_1D1_F16_id
FVNFBBAOMBJTST-UHFFFAOYSA-N	FVNFBBAOMBJTST	O=C1NCC2(CCN(CCc3ccccc3)CC2)O1	O=C1NCC2(CCN(CCc3ccccc3)CC2)O1	fenspiride	"['fenspiride', '5053-06-5', 'Respiride', '8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one', 'Fenspiride [INN]', '8-Phenethyl-1-oxa-3,8-diaza-spiro[4.5]decan-2-one', 'Eurespal', '8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one', 'S983QC7HKM', 'Fenspiride (INN)', '1-Oxa-3,8-diazaspiro(4,5)decan-2-one, 8-(2-phenylethyl)-', 'Viarespan', 'Fenspiridum [INN-Latin]', 'Fenspirida [INN-Spanish]', 'Fenspirida', 'Fenspiridum', '8-PHENETHYL-1-OXA-3,8-DIAZASPIRO(4.5)DECAN-2-ONE', 'Eurespal (TN)', 'EINECS 225-751-3', 'BRN 0533332', 'Spectrum_001260', 'FENSPIRIDE [MI]', 'Prestwick0_000213', 'Prestwick1_000213', 'Prestwick2_000213', 'Prestwick3_000213', 'Spectrum2_001396', 'Spectrum3_001435', 'Spectrum4_000415', 'Spectrum5_001345', 'Lopac-F-6145', 'UNII-S983QC7HKM', 'FENSPIRIDE [WHO-DD]', 'Lopac0_000496', 'SCHEMBL21016', 'BSPBio_000225', 'BSPBio_003170', 'KBioGR_000710', 'KBioSS_001740', 'DivK1c_000526', 'SPBio_001412', 'SPBio_002146', 'BPBio1_000249', 'CHEMBL576127', 'DTXSID4023048', 'CHEBI:94558', 'HY-A0027A', 'KBio1_000526', 'KBio2_001740', 'KBio2_004308', 'KBio2_006876', 'KBio3_002390', 'FVNFBBAOMBJTST-UHFFFAOYSA-N', 'NINDS_000526', 'BCP07882', 'MFCD00867054', 'AKOS013605285', 'CCG-204587', 'DB08979', 'SB37403', 'SDCCGSBI-0050480.P004', 'CAS-1151830', 'IDI1_000526', 'NCGC00015438-01', 'NCGC00015438-02', 'NCGC00015438-03', 'NCGC00015438-04', 'NCGC00015438-13', 'NCGC00016988-01', 'NCGC00162172-01', 'AC-25697', 'SBI-0050480.P003', 'AB00053591', 'CS-0013596', 'FT-0650682', 'NS00006547', 'D07949', 'AB00053591_10', 'AB00053591_11', 'EN300-2010427', 'A913266', 'Q518027', 'BRD-K26739552-003-05-5', 'Z1266873958', '8-Phenethyl-1-oxa-3,8-diaza-spiro4.5decan-2-one', '5053-08-7', 'Fenspiride (Hydrochloride)', 'Fenspiride hydrochloride', 'Fenspiride HCl', 'Fluiden', 'Decaspiride', 'Pneumorel', 'NDR-5998A', 'NAT-333', 'JP 428', 'Fenspiride hydrochloride [USAN]', '8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride', 'Fenspiride-d5Hydrochloride', 'NSC-757825', 'DTXSID3045770', '832NBX878V', '8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro(4.5)decan-2-one hydrochloride', 'NCGC00093898-02', '8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride', '8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one,hydrochloride', '1-Oxa-3,8-diazaspiro(4,5)decan-2-one, 8-(2-phenylethyl)-, monohydrochloride', '5053-08-7 (HCl); 5053-06-5 (free base).', 'DTXCID1025770', 'Fenspiride hydrochloride (USAN)', 'Espiran', '8-Phenethyl-1-oxa-3,8-diazaspiro(4.5)decan-2-one monohydrochloride', '8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride', 'CAS-5053-08-7', 'Tegencia hydrochloride', 'Viarespan hydrochloride', 'SR-01000075878', '8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one monohydrochloride', 'Prestwick_218', 'EINECS 225-752-9', 'MFCD00133315', ""2-OXAZOLIDINONE-5-SPIRO-4'-[N-(2-PHENYLETHYL)PIPERIDINE] HYDROCHLORIDE"", 'MLS001056735', 'SCHEMBL613462', 'SPECTRUM1501021', 'UNII-832NBX878V', 'CHEMBL1256849', 'HMS1568L07', 'HMS1921D09', 'Pharmakon1600-01501021', 'BCP13398', 'HY-A0027', 'Phenethyl-8-oxa-1-diaza-3,8-spiro(4,5)decanone-2-hydrochloride', 'Tox21_111230', 'Tox21_500496', 'CCG-39014', 'FENSPIRIDE HYDROCHLORIDE [MI]', 'NSC757825', 's4090', '1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-phenethyl-, monohydrochloride', '8-N-Fenetil-1-oxa-2-oxo-3,8-diazaspiro-(4,5)-decano cloridrato [Italian]', 'Chlorhydrate de phenethyl-8-oxa-1-diaza-3,8-spiro(4,5)decanone-2 [French]', 'Tox21_111230_1', 'CS-0764', 'LP00496', 'NSC 757825', '1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-phenylethyl)-, monohydrochloride', 'FENSPIRIDE HYDROCHLORIDE [MART.]', 'FENSPIRIDE HYDROCHLORIDE [WHO-DD]', 'NCGC00015438-07', 'NCGC00093898-01', 'NCGC00093898-03', 'NCGC00093898-04', 'NCGC00093898-05', 'NCGC00261181-01', 'AC-32912', 'AS-72650', 'SMR000326706', 'EU-0100496', 'F1211', 'SW196526-3', 'C75367', 'D04163', 'F 6145', '5053-08-7, 5053-06-5(free base)', 'A918384', 'EN300-26485280', 'SR-01000075878-1', 'SR-01000075878-6', 'Q27269389', 'Fenspiride hydrochloride, analytical standard, for drug analysis', '8-N-Fenetil-1-oxa-2-oxo-3,8-diazaspiro-(4,5)-decano cloridrato', 'Chlorhydrate de phenethyl-8-oxa-1-diaza-3,8-spiro(4,5)decanone-2', 'fenspiride', 'Fenspiride (Hydrochloride)', '5053-08-7']"	260.152478	1.7487899999999996	positive	mcebio	pluskal_mce_1D1_F16_id
GXESHMAMLJKROZ-IAPPQJPRSA-N	GXESHMAMLJKROZ	Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CC2	Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2	Lasofoxifene	['Lasofoxifene', '180916-16-9', 'rac-Lasofoxifene', 'Oporia', '180915-78-0', 'CP 336156', '(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol', 'CP-336,156', '(-)-cis-5,6,7,8-Tetrahydro-6-phenyl-5-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)-2-naphthol', 'CHEMBL328190', '337G83N988', '(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-ol', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-, (5R,6S)-', 'Rel-(5R,6S)-6-phenyl-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol', 'Lasofoxifene [INN]', '(5R,6S)-6-phenyl-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol', '(5R,6S)-6-phenyl-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.', 'Lasofoxifene [INN:BAN]', 'lasofoxifeno', 'lasofoxifenum', 'UNII-337G83N988', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R,6S)-', 'C3D', 'LASOFOXIFENE [MI]', '(5R,6S)-5,6,7,8-Tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-2-naphthalenol', 'SCHEMBL26815', 'LASOFOXIFENE [MART.]', 'LASOFOXIFENE [WHO-DD]', 'GTPL7542', 'LASOFOXIFENE [EMA EPAR]', 'BDBM20606', 'DTXSID50171037', 'CHEBI:135938', 'GXESHMAMLJKROZ-IAPPQJPRSA-N', 'BCP03626', 'HY-A0037', 'AKOS030241621', 'BCP9000842', 'DB06202', 'NCGC00487269-02', 'BCP0726000177', 'CS-0006740', 'NS00007417', 'EN300-18161169', 'Q644675', 'J-011550', '(-)-cis-5,6,7,8-Tetrahydro-6-phenyl-5-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)-2-naphthol.', 'cis-6-Phenvl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2-ol', 'cis-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol', 'cis-6-Phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2-ol', 'cis-6Phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2-ol', '(-)-cis-(5r,6s)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R-cis)-', '180915-85-9', 'LASOFOXIFENE HCL', 'CP-336156', '190791-29-8', 'Lasofoxifene (Tartrate)', 'Lasofoxifene tartrate', 'Fablyn', 'Lasofoxifene tartrate [USAN]', '85X09V2GSO', 'CP-336,156-CB', '(2S,3S)-2,3-dihydroxybutanedioic acid;(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol', 'UNII-85X09V2GSO', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-, (5R,6S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1)', 'CB 336156EB', 'Lasofoxifenetartrate', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R,6S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt)', 'LASOFOXIFENE D-TARTRATE', 'SCHEMBL1649247', 'DTXSID60940655', 'LASOFOXIFENE TARTRATE [MI]', 'LASOFOXIFENE TARTRATE [JAN]', 'CB-336156EB', 'HY-A0038', 'CP-336156-CB', 'MFCD30207839', 'LASOFOXIFENE TARTRATE [MART.]', 'AKOS030230851', 'LASOFOXIFENE TARTRATE [WHO-DD]', 'AM84656', 'CS-5274', 'Lasofoxifene tartrate, >=98% (HPLC)', 'AS-75192', 'L0336', 'S9520', 'C73647', 'Q27269679', 'Z2787995378', '(-)-CIS-5,6,7,8-TETRAHYDRO-6-PHENYL-5-(P-(2-(1-PYRROLIDINYL)ETHOXY)PHENYL))-2-NAPHTHOL D-TARTRATE (1:1)', '(-)-cis-5,6,7,8-Tetrahydro-6-phenyl-5-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)-2-naphthol D-tartrate (1:1) (salt)', '(2S,3S)-2,3-dihydroxybutanedioic acid; (5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-ol', '(5R,6S)-6-phenyl-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (2S,3S)-2,3-dihydroxysuccinate', '2,3-Dihydroxybutanedioic acid--6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-ol (1/1)', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R-cis)-, (S-(R*,R*))-2,3-dihydroxybutanedioate (1:1) (salt)', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, cis-(-)-, (S-(R*,R*))-2,3-dihydroxybutanedioate (1:1) (salt)', 'Lasofoxifene', 'Lasofoxifene (Tartrate)', '190791-29-8']	413.235479	4.585040000000005	positive	mcebio	pluskal_mce_1D1_F16_id
PONANXDRJJIGPG-UHFFFAOYSA-N	PONANXDRJJIGPG	O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1	O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1	CPA inhibitor	['CPA inhibitor', '223532-02-3', 'carboxypeptidase inhibitor', '2-benzyl-3-[hydroxy-(2-phenylacetyl)amino]propanoic acid', 'CHEMBL161702', 'DTXSID90658554', 'BCP25346', 'YIA53202', 'BDBM50075829', 'AKOS030526732', 'CS-0335', 'HY-70005', 'MS-24585', 'Carboxypeptidase A inhibitor pound>>CPA-IN-5', 'F83686', 'A910598', '2-Benzyl-3-[hydroxy(phenylacetyl)amino]propanoic acid', '2-Benzyl-3-(hydroxy-phenylacetyl-amino)-propionic acid', '2-BENZYL-3-(N-HYDROXY-2-PHENYLACETAMIDO)PROPANOIC ACID', 'N-(Phenylacetyl)-N-hydroxy-2-benzyl-beta-alanine', 'Carboxypeptidase  inhibitor', 'CPA inhibitor', 'CPA inhibitor', '223532-02-3']	313.131408	2.2809800000000005	both	mcebio	pluskal_mce_1D1_F16_id
PELFTNQHGSITLB-UHFFFAOYSA-N	PELFTNQHGSITLB	Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1	Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1	821794-90-5	['821794-90-5', 'CMK', '1-(4-Amino-7-(3-hydroxypropyl)-5-(p-tolyl)-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-2-chloroethanone', 'CHEMBL515416', '1-[4-AMINO-7-(3-HYDROXYPROPYL)-5-(4-METHYLPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-6-YL]-2-CHLORO-ETHANONE', '1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloroethanone', '1-[4-Amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-ethanone-d6', '1-[4-Amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-ethanone   (>90%)', 'SCHEMBL12200862', 'DTXSID10586567', 'WHB79490', 'BDBM50248767', 'AKOS030526911', 'CS-0404', 'NCGC00485901-01', 'HY-52101', 'MS-25648', 'FT-0661855', 'F83981', '1-(4-Amino-7-(3-hydroxypropyl)-5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-chloroethan-1-one', '1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-chloroethanone', '1-[4-Amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloroethan-1-one', 'Ethanone, 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-', 'Chloromethyl[4-amino-5-(4-methylphenyl)-7-(3-hydroxypropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-yl] ketone', '821794-90-5', 'CMK', '821794-90-5']	358.119654	1.4943499999999996	positive	mcebio	pluskal_mce_1D1_F16_id
PAFKTGFSEFKSQG-PAASFTFBSA-N	PAFKTGFSEFKSQG	CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12	C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12	Galeterone	['Galeterone', '851983-85-2', 'TOK-001', 'VN/124-1', 'Galaterone', 'TOK 001', 'VN/124', 'Galeterone [USAN]', 'TOK-001(Galeterone)', 'Tok-001 (galeterone)', 'VN 124', 'VN-124-1', 'WA33E149SW', '(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol', 'Galeterone (USAN)', 'VN-124', '3-hydroxy-17-(1H-benzimidazole-1-yl)androsta-5,16-diene', '(3S,8R,9S,10R,13S,14S)-17-(1H-Benzo[d]imidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'Galeterone [USAN:INN]', 'UNII-WA33E149SW', 'C26H32N2O', 'TOK-001;VN-124-1', '(3beta)-17-(1h-benzimidazol-1-yl)androsta-5,16-dien-3-ol', 'TOK-001; Galeterone', 'GALETERONE [INN]', 'GALETERONE [WHO-DD]', 'SCHEMBL939234', 'GTPL8638', '17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3beta-ol', 'CHEMBL2105738', 'Galeterone, >=98% (HPLC)', 'CHEBI:177536', 'PAFKTGFSEFKSQG-PAASFTFBSA-N', '(3?)-17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3-ol', '3beta-hydroxy-17-(1H-benzimidazole-1-yl)androsta-5,16-diene', 'BCPP000040', 'DTXSID101025602', 'AMY27882', 'BCP02827', 'EX-A1025', 'BDBM50435990', 'MFCD16660907', 'AKOS005146524', 'CS-0334', 'DB12415', 'AC-26549', 'AS-56204', 'HY-70006', 'NS00070343', 'D10125', 'J-501178', 'Q5518498', 'VN/124-1;TOK-001;VN 124;TOK001;TOK 001', '3beta-Hydroxy-17-(1H-benzimidazol-1-yl)-androsta-5,16-diene', '3beta-Hydroxy-17-(1H-benzimidazol-1-yl)androsta-5,16-diene', 'Androsta-5,16-dien-3-ol, 17-(1H-benzimidazol-1-yl)-, (3beta)-', 'ANDROSTA-5,16-DIEN-3-OL, 17-(1H-BENZIMIDAZOL-1-YL)-, (3.BETA.)-', 'TOK-001; VN-124-1', 'Galeterone', 'Galeterone', '851983-85-2']	388.251464	5.382380000000006	positive	mcebio	pluskal_mce_1D1_F16_id
PANKHBYNKQNAHN-MQQNZMFNSA-N	PANKHBYNKQNAHN	CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O	CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O	Crocetin	"['Crocetin', 'Transcrocetin', '27876-94-4', 'trans-Crocetin', ""8,8'-Diapocarotenedioic acid"", 'Transcrocetinate', '(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid', 'Transcrocetin [INN]', ""8,8'-Diapo-psi,psi-carotenedioic acid"", '8,8-Diapocarotenedioic acid', 'Transcrocetinic acid', ""8,8'-Diapocarotene-8,8'-dioic acid"", 'CI 75100', 'LEAF-4L7520', 'Transcrocetin [USAN]', 'CHEBI:3918', 'CHEMBL464792', 'LEAF-4L6715', '20TC155L9C', '27876-94-4 (free acid)', ""8,8'-diapo-8,8'-carotenedioic acid"", 'NSC-407300', 'CI-75100', 'alpha-Crocetin', '8022-19-3', '.alpha.-Crocetin', 'CCRIS 7484', '(2Z,4E,6Z,8E,10Z,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid', 'EINECS 248-708-0', 'NSC 407300', 'alpha Crocetin', 'NSC407300', 'CROCETIN [INCI]', 'CROCETIN [MI]', 'trans-Crocetin - 98%', ""8,8'-Diapo-.psi.,.psi.-carotenedioic acid"", 'Croceic Acid; Transcrocetin', 'Transcrocetin [USAN:INN]', '2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (all-E)-', 'Saffron C.I. 75100', 'SCHEMBL20977', '(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid', 'UNII-20TC155L9C', 'TRANSCROCETIN [WHO-DD]', ""8,8''-diapocarotenedioic acid"", 'CI 75100 [INCI]', 'DTXSID201015585', 'HY-N2072', 'WHO 9931', 'BDBM50269617', 'MFCD00017359', 'MFCD00064590', 'AKOS022186332', 'DB05974', 'LMPR0104010020', ""8,8''-diapo-psi,psi-carotenedioic acid"", ""8,8''-diapo-8,8''-carotenedioic acid"", 'AC-35087', 'AS-59348', 'LS-14790', 'CS-0018577', 'C08588', 'LEAF-4L6715 COMPONENT TRANSCROCETINATE', 'A819224', 'Q-100354', 'Q2714546', 'TRANSCROCETINATE LIPOSOMAL COMPONENT OF LEAF-4L6715', '2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-', '(ALL-E)-2,6,11,15-TETRAMETHYLHEXADECA-2,4,6,8,10,12,14-HEPTAENEDIOIC ACID', '2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-,(all-E)-', ""(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid8,8''-diapocarotene-8,8''-dioic acid"", '(2Z,4E,6Z,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid;Crocetin', '2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOIC ACID, 2,6,11,15-TETRAMETHYL-, (2E,4E,6E,8E,10E,12E,14E)-', '504-39-2', 'Crocetin aglycon', 'Transcrocetin meglumine salt', 'trans-Crocetin meglumine salt', 'HY-42937', 'MS-31226', 'CS-0043617', 'Crocetin', 'Transcrocetin meglumine salt', '27876-94-4']"	328.167459	4.609400000000004	missing	mcebio	pluskal_mce_1D1_F16_id
VQNLJXWZGVRLBA-MRXNPFEDSA-N	VQNLJXWZGVRLBA	CC(=O)C1=C(O)C(=O)N(c2c(F)cc(Cl)cc2)C1C1CCCCC1	CC(=O)C1=C(O)C(=O)N(c2c(F)cc(Cl)cc2)[C@@H]1C1CCCCC1	512177-83-2	['512177-83-2', 'CCR2-RA-[R]', '2H-Pyrrol-2-one, 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexyl-1,5-dihydro-3-hydroxy-, (5R)-', 'CHEMBL4519152', '(r)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexyl-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one', '(2R)-3-acetyl-1-(4-chloro-2-fluorophenyl)-2-cyclohexyl-4-hydroxy-2H-pyrrol-5-one', '(5R)-4-Acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexyl-1,5-dihydro-3-hydroxy-2H-pyrrol-2-one', '(R)-4-Acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexyl-3-hydroxy-1H-pyrrol-2(5H)-one', '(2~{r})-1-(4-Chloranyl-2-Fluoranyl-Phenyl)-2-Cyclohexyl-3-Ethanoyl-4-Oxidanyl-2~{h}-Pyrrol-5-One', 'CCR2-RA-R', 'GTPL9431', 'SCHEMBL6395218', 'BCP23579', 'BDBM50503155', 'AKOS037652226', 'HY-50081', 'CS-0002114', 'N13345', 'VT5', '512177-83-2', 'CCR2-RA-[R]', '512177-83-2']	351.103749	3.7950900000000014	missing	mcebio	pluskal_mce_1D1_F16_id
LLXISKGBWFTGEI-FQEVSTJZSA-N	LLXISKGBWFTGEI	CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1	CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)S[C@@]1(CCCN)c1ccccc1	Filanesib	['Filanesib', 'ARRY-520', '885060-09-3', 'Filanesib [INN]', 'Filanesib(ARRY-520)', '(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3(2H)-carboxamide', 'CHEMBL2347655', '8A49OSO368', '885060-09-3 (free base)', 'ARRY 520', '1,3,4-Thiadiazole-3(2H)-carboxamide, 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-, (2S)-', '(S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3(2H)-carboxamide.', 'Arry520', 'Filanesib [USAN:INN]', 'UNII-8A49OSO368', 'Filanesib (USAN/INN)', 'FILANESIB [USAN]', 'ARRY-520; Filanesib', 'FILANESIB [WHO-DD]', 'SCHEMBL368043', 'DTXSID50237086', 'EX-A678', 'HMS3750A15', 'BCP07442', 'BDBM50431893', 'CS-0867', 'DB06040', 'SB19209', 'NCGC00381751-02', 'NCGC00381751-04', 'AC-35274', 'HY-15187', 'MS-27382', 'NS00072562', 'D11754', 'J-519598', 'Q15634095', 'MFCD18633235', 'Filanesib', 'Filanesib', '885060-09-3']	420.143153	3.770880000000002	positive	mcebio	pluskal_mce_1D1_F17_id
FUZYTVDVLBBXDL-UHFFFAOYSA-N	FUZYTVDVLBBXDL	NC(=O)C1CCCc2c1[nH]c1c2cc(Cl)cc1	NC(=O)C1CCCc2c1[nH]c1c2cc(Cl)cc1	49843-98-3	['49843-98-3', 'Selisistat', '6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide', 'EX-527', 'EX 527', 'SEN0014196', 'SIRT1 Inhibitor III', 'Selisistat [INN]', 'EX527', 'EX 527 (Selisistat)', 'Selisistat (EX 527)', 'CHEMBL420311', 'CHEBI:90369', 'rac-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide', 'L19ECD5014', 'UNII-L19ECD5014', 'SEN-0014196', '1H-Carbazole-1-carboxamide, 6-chloro-2,3,4,9-tetrahydro-', 'EX-527(Selisistat)', 'Cambridge id 6859180', 'SELISISTAT [WHO-DD]', 'Oprea1_353257', 'Oprea1_367943', 'MLS006011757', 'GTPL8100', 'SCHEMBL1275557', 'EX-527 (SELISISTAT)', 'DTXSID10964442', 'FUZYTVDVLBBXDL-UHFFFAOYSA-N', 'HMS3426E09', 'HMS3654P22', 'HMS3743I17', 'HMS3747M05', 'HMS3884K19', 'BCP02889', 'EX-A1064', 'BDBM50178769', 'MFCD03009471', 's1541', 'AKOS002364303', 'AKOS016347570', 'AB88646', 'AB89313', 'BCP9000673', 'CCG-208710', 'CS-0960', 'DB13978', 'SB16664', 'EX 527,SEN0014196', 'NCGC00242458-01', 'AC-32746', 'HY-15452', 'SMR004703473', 'BCP0726000108', 'EX-527, >=98% (HPLC)', 'C2739', 'FT-0698480', 'SW218147-2', 'A21392', 'AB00121519-01', 'SR-01000501008', 'SR-01000501008-1', 'BRD-A73908300-001-04-2', 'Q27088776', '(+/-)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide', '6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid, amide', 'EX-527 R-enantiomer', 'EX 527 (SEN0014196)', 'STK522511', 'DB-082965', '49843-98-3', 'Selisistat', '49843-98-3']	248.071641	2.18866	negative	mcebio	pluskal_mce_1D1_F17_id
WNDWKKPBLAKXMI-UHFFFAOYSA-N	WNDWKKPBLAKXMI	O=C(Oc1c([N+](=O)[O-])ccc(S(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1	O=C(Oc1c([N+](=O)[O-])ccc(S(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1	BTB06584	['BTB06584', '219793-45-0', 'AHAS inhibitor', '2-nitro-5-(phenylsulfonyl)phenyl 4-chlorobenzoate', 'AHAS inhibitor(BTB06584)', '[5-(benzenesulfonyl)-2-nitrophenyl] 4-chlorobenzoate', 'Oprea1_170890', '5-(benzenesulfonyl)-2-nitrophenyl 4-chlorobenzoate', 'CHEMBL4303674', 'HMS3653P05', 'BCP10634', 'EX-A1469', 'CCG-42771', 'LM3254', 's7460', 'AKOS026750274', 'ZINC-01044546', 'SB19563', 'AC-32725', 'HY-15877', 'MS-27292', 'BTB06584, >=98% (HPLC)', 'FT-0750082', 'SW219783-1', 'A854358', 'SR-01000632744-1', '[5-(benzenesulfonyl)-2-nitro-phenyl] 4-chlorobenzoate', 'BTB06584;2-nitro-5-(phenylsulfonyl)phenyl 4-chlorobenzoate;BTB06584', 'DA-35005', 'A14308', 'BTB06584', 'BTB06584', '219793-45-0']	417.007386	3.1864500000000016	missing	mcebio	pluskal_mce_1D1_F17_id
NXTNVQJKGHAGAX-BJMVGYQFSA-N	NXTNVQJKGHAGAX	O=C(C=Cc1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1	O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1	ML401	['ML401', '1597489-14-9', '(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one', 'ML401 (CID73169083)', 'CHEMBL3560331', 'SCHEMBL16598556', 'SCHEMBL16598559', 'BCP31489', 'XNC48914', 'AKOS040759344', 'ML-401; ML 401', 'CID 73169083', 'MS-27357', 'HY-116814', 'CS-0066585', 'MLS-0472527.0001', '(e)-1-(4-(4-chlorobenzyl)piperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one', '(E)-3-(4-Bromophenyl)-1-(4-(4-chlorobenzyl)piperazin-1-yl)prop-2-en-1-one', 'ML401', 'ML401', '1597489-14-9']	418.044753	4.350680000000004	positive	mcebio	pluskal_mce_1D1_F17_id
BQYIXOPJPLGCRZ-REZTVBANSA-N	BQYIXOPJPLGCRZ	Cc1ncc(CO)c(C=NNC(=O)c2ccncc2)c1O	Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O	Pyridoxal isonicotinoyl hydrazone	"['Pyridoxal isonicotinoyl hydrazone', '737-86-0', 'NSC77674', 'pih', '9I5AA0JKH0', 'N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylideneamino]pyridine-4-carboxamide', '83706-03-0', 'Pyridoxal isonicotinoyl hydrazone, (E)-', ""N'-((3-Hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl)methylene)isonicotinohydrazide"", '4-Pyridinecarboxylic acid, ((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)methylene)hydrazide, (E)-', '4-Pyridinecarboxylic acid, (2E)-((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)methylene)hydrazide', 'NSC368648', 'NSC 77674', 'BRN 3685006', 'pyridoxalisonicotinoylhydrazone', 'Isonicotinic acid, hydrazide, hydrazone with pyridoxal', 'ferric pyridoxal isonicotinoyl hydrazone', 'UNII-XT2MSO57QW', 'XT2MSO57QW', 'UNII-9I5AA0JKH0', 'Isonicotinic acid, ((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl)methylene)hydrazide', '4-Pyridinecarboxylic acid, ((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)methylene)hydrazide', 'SCHEMBL801139', 'pyridoxalisonicotinoyl hydrazone', 'CHEMBL103111', 'SCHEMBL25305111', 'DTXSID90877506', 'EX-A2972', 'Pyridoxal 4-Pyridinyl-acyl hydrazone', 'AKOS002083408', ""N'-[(E)-[5-(hydroxymethyl)-2-methyl-3-oxopyridin-4-ylidene]methyl]pyridine-4-carbohydrazide"", 'BS-17487', 'HY-114758', 'CS-0064264', 'Z49547535', 'Isonicotinic acid, [(3-hydroxy-5-hydroxymethyl-2-methyl-4-pyridinyl)methylene]hydrazide', '4-pyridinecarboxylic acid, 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylene]hydrazide', ""N'-[(E)-[3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-4-YL]METHYLIDENE]PYRIDINE-4-CARBOHYDRAZIDE"", 'N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methyleneamino]pyridine-4-carboxamide', 'MFCD00763290', 'STL321530', ""N'-{(1E)-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylene}isonicotinohydrazide"", ""N'-{(E)-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}pyridine-4-carbohydrazide"", 'Pyridoxal isonicotinoyl hydrazone', 'Pyridoxal isonicotinoyl hydrazone', '737-86-0']"	286.10659	0.06557	both	mcebio	pluskal_mce_1D1_F17_id
AJLOJUFSIDSBNN-UHFFFAOYSA-N	AJLOJUFSIDSBNN	CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1	CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1	ILK-IN-2	"['ILK-IN-2', '2070015-22-2', 'OSU-T315', 'N-methyl-3-[2-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide', ""N-Methyl-3-(1-(4-(piperazin-1-yl)phenyl)-3-(4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-1H-pyrazol-5-yl)propanamide"", ""N-methyl-3-{1-[4-(piperazin-1-yl)phenyl]-3-[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-1H-pyrazol-5-yl}propanamide"", 'BCP30839', 'VHD01522', 's6840', 'AKOS030260474', 'CS-4936', 'BS-16454', 'HY-18676', 'D71155', 'ILK-IN-1;OSU-T315;OSU T315;OSUT315', '1333146-24-9', 'OSU-T315 analog', 'ILK-IN-2', 'ILK-IN-2', '1333146-24-9']"	533.240245	3.8732200000000017	positive	mcebio	pluskal_mce_1D1_F17_id
BBUKVPCUOHFAQN-UHFFFAOYSA-N	BBUKVPCUOHFAQN	Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(N)=O	Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(N)=O	614726-85-1	['614726-85-1', 'AM4113', 'CB1 antagonist 2', '5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide', 'AM 4113', 'BBW5X7964A', 'AM-4113', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide', '1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-', 'BBUKVPCUOHFAQN-UHFFFAOYSA-N', 'UNII-BBW5X7964A', 'SCHEMBL922969', 'DTXSID301027454', 'AKOS032962878', 'AS-84165', 'AM4113, >=98% (HPLC)', 'HY-116649', 'CS-0066157', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-pyrazole-3-carboxamide', '(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide', '5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid amide', '614726-85-1', 'CB1 antagonist 2', '614726-85-1']	379.004595	4.227370000000002	positive	mcebio	pluskal_mce_1D1_F17_id
MIDUFIRTIFUTQA-UHFFFAOYSA-N	MIDUFIRTIFUTQA	O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1	O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1	EHT-1864	['EHT-1864', '2-(morpholin-4-ylmethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one', '754239-64-0', '2-(Morpholinomethyl)-5-((5-((7-(trifluoromethyl)quinolin-4-yl)thio)pentyl)oxy)-4H-pyran-4-one', 'SCHEMBL1461351', 'CHEMBL1186585', 'GTPL11059', 'MIDUFIRTIFUTQA-UHFFFAOYSA-N', 'NCGC00188866', 'SB19478', 'NCGC00188866-01', 'NCGC00188866-05', '5-[5-[7-(Trifluoromethyl)-4-quinolinylthio]pentyloxy]-2-(morpholinomethyl)-4H-pyran-4-one', '754240-09-0', 'EHT 1864', 'EHT1864', 'EHT-1864 HCl', 'EHT 1864 2HCl', '2-(Morpholinomethyl)-5-((5-((7-(trifluoromethyl)quinolin-4-yl)thio)pentyl)oxy)-4H-pyran-4-one dihydrochloride', '5-(5-(7-(Trifluoromethyl)quinolin-4-ylthio)pentyloxy)-2-(morpholinomethyl)-4H-pyran-4-one dihydrochloride', '2-(morpholin-4-ylmethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one;dihydrochloride', '754240-09-0 (HCl)', 'MFCD11114384', 'SCHEMBL384979', 'CHEMBL3216441', 'EX-A513', 'BCP09829', 's7482', 'AKOS024457839', 'AM85901', 'CCG-270134', 'CS-3154', '4H-Pyran-4-one,2-(4-morpholinylmethyl)-5-[[5-[[7-(trifluoromethyl)-4-quinolinyl]thio]pentyl]oxy]-,hydrochloride(1:2)', 'AC-36051', 'BS-17446', 'DA-41426', 'HY-16659', 'EHT 1864, >=98% (HPLC)', 'FT-0700491', 'SW220265-1', 'EHT 1864 is known as a Rac inhibitor, part of a subfamily of Rho GTPases.', '2-(morpholinomethyl)-5-((5-((7-(trifluoromethyl)quinolin-4-yl)thio)pentyl)oxy)-4H-pyran-4-one 2HCl', '2-[(morpholin-4-yl)methyl]-5-[(5-{[7-(trifluoromethyl)quinolin-4-yl]sulfanyl}pentyl)oxy]-4H-pyran-4-one dihydrochloride', '4H-Pyran-4-one, 2-(4-morpholinylmethyl)-5-((5-((7-(trifluoromethyl)-4-quinolinyl)thio)pentyl)oxy)-, dihydrochloride', '5(5(7(trifluoromethyl)quinolin-4-ylthio)pentyloxy)-2-(morpholinomethyl)-4h-pyran-4-one dihydrochloride', 'EHT-1864', 'EHT 1864', '754240-09-0']	508.164363	5.172030000000005	positive	mcebio	pluskal_mce_1D1_F17_id
VQHUQHAPWMNBLP-UHFFFAOYSA-N	VQHUQHAPWMNBLP	COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC	COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC	Mifobate	['Mifobate', '76541-72-5', 'SR 202', 'SR-202', 'Clenicor', 'CLANICLOR', '(4-Chlorophenyl)(dimethoxyphosphinyl)methyl phosphoric acid dimethyl ester', 'Phosphoric acid, (4-chlorophenyl)(dimethoxyphosphinyl)methyl dimethyl ester', 'ZKA4OVV12E', 'CHEMBL284768', 'DTXSID6045741', 'NCGC00092299-01', '(4-chlorophenyl)(dimethoxyphosphoryl)methyl dimethyl phosphate', 'Mifobatum [Latin]', 'Mifobato [Spanish]', 'DTXCID4025741', 'Dimethyl (alpha-dimethoxyphosphinyl-p-chlorobenzyl) phosphate', 'Mifobato', 'Mifobatum', 'Mifobate [USAN:INN]', 'Dimethyl (p-chloro-.alpha.-hydroxybenzyl)phosphonate, dimethyl phosphate', 'CAS-76541-72-5', 'UNII-ZKA4OVV12E', 'BRN 5985350', 'Clenicor (TN)', 'Dimethyl alpha-(dimethoxyphosphinyl)-p-chlorobenzyl phosphate', 'MIFOBATE [USAN]', '[(4-chlorophenyl)-dimethoxyphosphorylmethyl] dimethyl phosphate', 'Mifobate (USAN/INN)', 'MIFOBATE [INN]', 'Dimethyl (p-chloro-alpha-hydroxybenzyl)phosphonate, dimethyl phosphate', 'MLS004712055', 'SCHEMBL635294', 'CHEBI:91842', 'VQHUQHAPWMNBLP-UHFFFAOYSA-N', 'HMS3268H09', 'HMS3413C19', 'HMS3677C19', 'BDA54172', 'Tox21_111190', 'BDBM50240444', 'MFCD00864813', 'SR-202SR-202', 'AKOS005067403', 'Tox21_111190_1', 'NCGC00092299-02', 'SMR002530311', 'HY-100277', 'SR-202, >=98% (HPLC), crystalline', 'CS-0018429', 'FT-0630844', 'NS00126083', 'D05030', 'D83230', 'BRD-A72066420-001-01-1', 'Q27163636', '(4-chlorophenyl)(dimethoxyphosphoryl)methyldimethylphosphate', 'Dimethyl .alpha.-(dimethoxyphosphinyl)-p-chlorobenzyl phosphate', '(4-CHLOROPHENYL)(DIMETHOXYPHOSPHINYL)METHYLPHOSPHORICACIDDIMETHYLESTER', '[(4-Chloro-phenyl)-(dimethoxy-phosphoryloxy)-methyl]-phosphonic acid dimethyl ester', 'DB-056081', 'Mifobate', 'Mifobate', '76541-72-5']	358.013804	4.187290000000004	positive	mcebio	pluskal_mce_1D1_F17_id
VRYZCEONIWEUAV-UHFFFAOYSA-N	VRYZCEONIWEUAV	Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1	Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1	LMK-235	['LMK-235', '1418033-25-6', 'LMK 235', 'N-((6-(hydroxyamino)-6-oxohexyl)oxy)-3,5-dimethylbenzamide', 'LMK235', 'CHEMBL2312168', 'N-[6-(hydroxyamino)-6-oxohexoxy]-3,5-dimethylbenzamide', 'N-[[6-(Hydroxyamino)-6-oxohexyl]oxy]-3,5-dimethylbenzamide', 'SCHEMBL17160822', 'N-[[6-(Hydroxyamino)-6-oxohexyl]oxy]-3,5-dimethyl-benzamide', 'BCP08248', 'EX-A1115', 'BDBM50424996', 'MFCD26522892', 's7569', 'AKOS024458368', 'CCG-267411', 'CS-5250', 'NCGC00379210-02', 'NCGC00379210-03', 'AC-32653', 'AS-55928', 'HY-18998', 'FT-0710983', 'J-007559', '6-{[(3,5-dimethylphenyl)formamido]oxy}-N-hydroxyhexanamide', 'n-(6-(hydroxyamino)-6-oxohexyloxy)-3,5-dimethylbenzamide', 'N-[6-(hydroxyamino)-6-oxo-hexoxy]-3,5-dimethyl-benzamide', 'DA-33434', 'A14341', 'N-[5-(Hydroxycarbamoyl)pentoxy]-3,5-dimethylbenzamide', 'LMK-235', 'LMK-235', '1418033-25-6']	294.157957	1.86651	both	mcebio	pluskal_mce_1D1_F17_id
CUKSFECWKQBVED-INIZCTEOSA-N	CUKSFECWKQBVED	CC(C)=CC(=O)OC1Cc2c(cc3oc(=O)ccc3c2)OC1(C)C	CC(C)=CC(=O)O[C@H]1Cc2c(cc3oc(=O)ccc3c2)OC1(C)C	Decursin	"['Decursin', '5928-25-6', '(+)-Decursin', '(S)-(+)-Decursin', 'UNII-E95RTO3YQR', 'E95RTO3YQR', 'C19H20O5', 'CHEBI:4353', 'CHEMBL481658', '[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate', ""(S)-7,8-Dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl 3-methyl-2-butenoate"", ""2-Butenoic acid, 3-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (S)-"", '(S)-2,2-dimethyl-8-oxo-2,3,4,8-tetrahydropyrano[3,2-g]chromen-3-yl 3-methylbut-2-enoate', '2-butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano(3,2-G)-1-benzopyran-7-yl ester', '3-methyl-2-butenoic acid, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano[3,2-g]-1-benzopyran-7-yl ester', ""CROTONIC ACID, 3-METHYL-, ESTER WITH 7,8-DIHYDRO-7-HYDROXY-8,8-DIMETHYL-2H,6H-BENZO(1,2-B:5,4-B')DIPYRAN-2-ONE, (+)-"", 'AC1L9CAH', 'DECURSIN [INCI]', 'Decursin ((+)-Decursin)', 'Ambap5928-25-6', 'SCHEMBL14511556', 'DTXSID90974706', 'HMS3887A11', 'BCP10293', 'BDBM50361396', 'MFCD00272154', 's9264', 'ZB1887', 'AKOS025149080', 'CCG-267790', 'AC-35119', 'AS-79221', 'HY-18981', '1ST164209', 'CS-0014824', 'NS00120839', 'C09258', 'Q27106347', '(S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl 3-methylbut-2-enoate', ""2-Butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl ester"", ""8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl 3-methylbut-2-enoate"", 'Decursin', 'Decursin', '5928-25-6']"	328.131074	3.3388500000000016	positive	mcebio	pluskal_mce_1D1_F18_id
HEAIGWIZTYAQTC-UHFFFAOYSA-N	HEAIGWIZTYAQTC	CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1	CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1	GSK180736A	['GSK180736A', '817194-38-0', '4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide', 'GSK-180736A', 'GSK180736', 'CHEMBL384073', 'SCHEMBL2569804', 'HMS3303C07', 'HMS3305J10', 'BCP25022', 'EX-A2531', 'BDBM50173320', 'NSC756146', 's8489', 'AKOS037515516', 'CCG-268228', 'CS-6388', 'NSC-756146', 'NCGC00241970-01', '4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide', 'AC-35818', 'BS-17604', 'HY-18990', 'C76618', 'AB01092186-01', 'GSK180736A', 'GSK180736A', '817194-38-0']	365.128803	2.10486	both	mcebio	pluskal_mce_1D1_F18_id
BLMBNKDQXGINRE-UHFFFAOYSA-N	BLMBNKDQXGINRE	CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2cc(C(=O)NCc3ccccn3)c(F)cc2)NC(=O)N1	CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2cc(C(=O)NCc3ccccn3)c(F)cc2)NC(=O)N1	CCG215022	['CCG215022', '1813527-81-9', '4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide', 'CCG-215022', 'CHEMBL3808660', '4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide', '4-(4-fluoro-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide', 'CCG215', 'SCHEMBL17525423', 'C26H22FN7O3', 'BCP18562', 'EX-A1071', 'BDBM50173310', 'MFCD30489722', 's6621', 'AKOS032945120', 'CS-5870', 'AC-36225', 'BS-15646', 'HY-18991', 'A909159', '4-[4-Fluoro-3-[[(2-pyridinylmethyl)amino]carbonyl]phenyl]-1,2,3,4-tetrahydro-N-1H-indazol-5-yl-6-methyl-2-oxo-5-pyrimidinecarboxamide', 'CCG215022', 'CCG215022', '1813527-81-9']	499.176816	2.32044	both	mcebio	pluskal_mce_1D1_F18_id
NULBHTHMVOCGOE-ZBCCAYPVSA-N	NULBHTHMVOCGOE	CC1OC(OCC2OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Ligustroflavone	['Ligustroflavone', '260413-62-5', 'Nuezhenoside', 'Ligustroflavone(Nuezhenoside)', '7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', 'SCHEMBL14964152', 'EX-A8002K', 'HY-N0546', 's9096', 'AKOS026674258', 'CCG-270411', 'AC-34537', 'AS-82735', 'CS-0009074', '7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one', '2-(4-Hydroxyphenyl)-5-hydroxy-7-[(2-O,6-O-di-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one', '5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy--L-mannopyranosyl-(1->2)-[6-deoxy--L-mannopyranosyl-(1->6)]--D-glucopyranoside', 'Ligustroflavone', 'Ligustroflavone', '260413-62-5']	724.221464	-3.5422799999999968	both	mcebio	pluskal_mce_1D1_F18_id
HUOOMAOYXQFIDQ-UHFFFAOYSA-N	HUOOMAOYXQFIDQ	COc1ccc(-c2cc(=O)c3c(o2)c(-c2c(OC)ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c2)c(O)cc3O)cc1	COc1ccc(-c2cc(=O)c3c(o2)c(-c2c(OC)ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c2)c(O)cc3O)cc1	Isoginkgetin	"['Isoginkgetin', '548-19-6', 'iso-ginkgetin', ""4',4'''-Dimethylamentoflavone"", '8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one', 'CHEBI:79087', '8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one', '8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one', 'Spectrum_000406', 'SpecPlus_000433', 'Spectrum2_000302', 'Spectrum3_001112', 'Spectrum4_001945', 'Spectrum5_000819', 'BSPBio_002844', 'KBioGR_002352', 'KBioSS_000886', 'DivK1c_006529', 'SPBio_000264', 'SCHEMBL22459983', 'KBio1_001473', 'KBio2_000886', 'KBio2_003454', 'KBio2_006022', 'KBio3_002064', 'DTXSID00203271', 'HUOOMAOYXQFIDQ-UHFFFAOYSA-N', 'BCP22629', 'HY-N2117', ""3''',8-Biflavone, 5,5'',7,7''-tetrahydroxy-4',4'''-dimethoxy-"", 'CCG-38579', 'MFCD00597035', 'AKOS032948383', 'CS-5763', 'SDCCGMLS-0066448.P001', 'NCGC00094722-01', 'NCGC00094722-02', 'NCGC00178438-01', '2-(4-Methoxyphenyl)-5,7-dihydroxy-8-[2-methoxy-5-(4-oxo-5,7-dihydroxy-4H-1-benzopyran-2-yl)phenyl]-4H-1-benzopyran-4-one', 'AC-35025', 'BS-17123', 'FT-0706639', 'A870346', 'BRD-K72661036-001-02-1', 'Q27148149', 'B0005-464617', '4H-1-Benzopyran-4-one, 8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-', '8-[5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', 'IgG', 'Isoginkgetin', 'Isoginkgetin', '548-19-6']"	566.121297	2.7684200000000008	both	mcebio	pluskal_mce_1D1_F18_id
DUBPGEJGGVZKDD-PFKOEMKTSA-N	DUBPGEJGGVZKDD	COc1c(OC2OC(COC(C)=O)C(O)C(O)C2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1	COc1c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1	6''-O-ACETYLGLYCITIN	"[""6''-O-ACETYLGLYCITIN"", '134859-96-4', 'Acetylglycitin', ""Glycitin 6''-O-Acetate"", ""Glycitein 6''-O-Acetylglucoside"", '6-O-Acetylglycitin', 'UNII-1PDF3A7UIE', '1PDF3A7UIE', 'Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside)', 'Acetyl glycitin (constituent of soy isoflavones) [DSC]', '3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 6-O-acetyl-beta-D-glucopyranoside', '[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate', ""7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside)"", '3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 6-O-acetyl-.beta.-D-glucopyranoside', 'acetyl glycitin', 'Acetyl-glycitin', 'DTXSID70928782', 'CHEBI:133348', 'HY-N4072', 'AKOS040760233', 'MS-29073', 'PD125572', 'glycitein 7-(6-O-acetyl-beta-D-glucoside)', 'CS-0030646', 'NS00094573', ""glycitein 7-O-beta-D-(6''-O-acetyl)glucoside"", ""glycitein 7-O-beta-D-(6''-O-acetyl)glucopyranoside"", 'Q27252719', 'GLYCITEIN 7-(6-O-ACETYL-.BETA.-D-GLUCOPYRANOSIDE)', '3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-acetylhexopyranoside', '((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yloxy)tetrahydro-2H-pyran-2-yl)methyl acetate', '[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate', '3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-acetyl-beta-D-glucopyranoside', ""6''-O-ACETYLGLYCITIN"", ""6''-O-Acetylglycitin"", '134859-96-4']"	488.131862	-0.3720799999999988	both	mcebio	pluskal_mce_1D1_F18_id
UZQVYLOFLQICCT-SCSAIBSYSA-N	UZQVYLOFLQICCT	C=CC1CNC(=S)O1	C=C[C@@H]1CNC(=S)O1	Epigoitrin	['Epigoitrin', '1072-93-1', 'D-Goitrin', 'Goitrine', '(R)-Goitrin', '(r)-5-vinyloxazolidine-2-thione', '2-Oxazolidinethione, 5-vinyl-, (R)-', 'Ethyl-p-methoxycinnamate', 'C5H7NOS', '(R)-5-Ethenyl-2-oxazolidinethione', 'Goitrin', 'BA 51-090278', '2-Oxazolidinethione, 5-ethenyl-, (R)-', '2-Oxazolidinethione, 5-ethenyl-, (5R)-', '(5R)-5-ethenyl-1,3-oxazolidine-2-thione', '2N815D740R', 'R-5-Vinyl-2-oxazolidinethione', 'Epigotrin', 'AI3-52770', 'UNII-2N815D740R', '(r)-5-vinyl-2-oxazolidinethione', 'EPI-GOITRIN', 'ba-51-090278', 'GOITRIN, D-', 'Epigoitrin (optically pure)', 'GOITRIN, (+)-', 'CHEMBL442589', 'SCHEMBL3500968', 'CHEBI:183228', 'DTXSID501318342', 'HY-N0224', 'MFCD01709801', 's9078', 'ZB1854', 'AKOS006276218', 'CCG-266110', '(+)-5-VINYL-2-OXAZOLIDINETHIONE', '1ST40020', '(5r)-5-vinyl-1,3-oxazolidine-2-thione', 'CS-0008262', 'Q-100044', 'Q27255092', 'Epigoitrin', 'Epigoitrin', '1072-93-1']	129.024835	0.4456999999999999	missing	mcebio	pluskal_mce_1D1_F18_id
PWAACAMQKVIVPZ-UHFFFAOYSA-N	PWAACAMQKVIVPZ	CC1(C)C=Cc2c(ccc(-c3coc4c(ccc(O)c4)c3=O)c2)O1	CC1(C)C=Cc2c(ccc(-c3coc4c(ccc(O)c4)c3=O)c2)O1	Corylin	"['Corylin', '53947-92-5', '3-(2,2-dimethylchromen-6-yl)-7-hydroxychromen-4-one', ""7-Hydroxy-2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one"", 'SCHEMBL1096083', 'CHEMBL1271888', 'DTXSID601156014', 'HY-N0236', 'BDBM50349976', 'LMPK12050033', 'MFCD20260784', 's9298', 'AKOS032948696', 'CCG-267706', 'CS-3752', 'MS-24730', 'FT-0688289', 'A870604', '3-(2,2-Dimethyl-2H-1-benzopyran-6-yl)-7-hydroxy-4H-1-benzopyran-4-one', 'Corylin', 'Corylin', '53947-92-5']"	320.104859	3.4617200000000024	both	mcebio	pluskal_mce_1D1_F18_id
WJRWSLORVIHRNX-UHFFFAOYSA-N	WJRWSLORVIHRNX	Cc1csc(NC(=O)CSc2nnc(-c3ccccc3)cc2)n1	Cc1csc(NC(=O)CSc2nnc(-c3ccccc3)cc2)n1	893990-34-6	['893990-34-6', 'VU 0240551', 'VU0240551', 'n-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide', 'N-(4-Methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]-acetamide', 'VU0240551-2-D4', 'N-(4-methylthiazol-2-yl)-2-(6-phenylpyridazin-3-ylthio)acetamide', 'N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide', 'N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide', 'N-(4-Methylthiazol-2-yl)-2-((6-phenylpyridazin-3-yl)thio)acetamide', 'N-(4-methylthiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)thio]acetamide', 'VU-0240551', 'VU0240551-1', 'MLS000621247', 'GTPL4665', 'CHEMBL1491962', 'SCHEMBL20240442', 'BDBM43891', 'CHEBI:92476', 'cid_7211972', 'DTXSID80428420', 'AKOS002047858', 'N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)thio]acetamide', 'CS-3219', 'SB19238', 'HY-16689', 'SMR000310414', 'F85048', 'VU0240551, >=98% (HPLC)', 'A917213', 'Q27089177', 'N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanyl-ethanamide', '893990-34-6', 'VU 0240551', '893990-34-6']	342.060903	2.7159700000000004	both	mcebio	pluskal_mce_1D1_F18_id
YBGGBHCJSAEIAS-UHFFFAOYSA-N	YBGGBHCJSAEIAS	O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1	O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1	BMS-3	['BMS-3', '1338247-30-5', 'N-(5-(1-(2,6-dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)cyclopropanecarboxamide', 'N-[5-[2-(2,6-Dichlorophenyl)-5-(difluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide', 'CHEMBL3182065', 'C17H12Cl2F2N4OS', 'BMS 3', 'EX-A935', 'YBGGBHCJSAEIAS-UHFFFAOYSA-N', 'BCP17224', 'BDBM50591311', 'MFCD17019326', 'AKOS030526418', 'CS-5616', 'NCGC00345825-01', 'NCGC00345825-02', 'NCGC00345825-03', 'AC-35330', 'AS-16194', 'HY-18304', 'FT-0700441', 'A888015', 'J-523082', 'BMS-3', 'BMS-3', '1338247-30-5']	428.007694	4.583350000000001	both	mcebio	pluskal_mce_1D1_F18_id
HUEKBQXFNHWTQQ-UHFFFAOYSA-N	HUEKBQXFNHWTQQ	CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1	CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1	JH-II-127	['JH-II-127', '1700693-08-8', '(4-((5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone', '(4-((5-chloro-4-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone', '[4-[[5-Chloranyl-4-(Methylamino)-7~{h}-Pyrrolo[2,3-D]pyrimidin-2-Yl]amino]-3-Methoxy-Phenyl]-Morpholin-4-Yl-Methanone', '5-chloro-N2-[2-methoxy-4-(morpholine-4-carbonyl)phenyl]-N4-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine', 'JH-II127', 'CHEMBL4540808', 'SCHEMBL18018784', 'JH-II 127', 'EX-A936', 'BDBM481879', 'BCP16207', 'US10913744, Compound 18', 'MFCD28975160', 'AKOS027422531', 'CS-4982', 'SB19025', 'NCGC00484073-01', 'AC-35315', 'AS-56080', 'HY-16936', 'FT-0700240', 'A882056', 'J-690237', '[4-[[5-Chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-morpholinyl-methanone', '[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone', 'A1K', 'Synthesis of (4-((5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl) amino)-3-methoxyphenyl)(morpholino)methanone', 'JH-II-127', 'JH-II-127', '1700693-08-8']	416.136366	0.7902299999999993	positive	mcebio	pluskal_mce_1D1_F19_id
WEAJZXNPAWBCOA-INIZCTEOSA-N	WEAJZXNPAWBCOA	COc1c(Cl)cc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1	COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1	Avanafil	['Avanafil', '330784-47-9', 'STENDRA', 'Spedra', 'TA-1790', 'TA 1790', 'CHEBI:66876', '(S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide', 'UNII-DR5S136IVO', 'DR5S136IVO', '(S)-2-(2-Hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[(2-pyrimidinylmethyl)carbamoyl]pyrimidine', '(S)-4-(3-Chloro-4-methoxybenzylamino)-2-(2-hydroxymethylpyrrolidin-1-yl)-N-pyrimidin-2-ylmethyl-5-pyrimidinecarboxamide', 'DTXSID50186727', '4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide', 'AVANAFIL (MART.)', 'AVANAFIL [MART.]', '(S)-4-[(3-Chloro-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2pyrimidinylmethyl)-5-pyrimidinecarboxamide', '5-Pyrimidinecarboxamide, 4-(((3-chloro-4-methoxyphenyl)methyl)amino)-2-((2S)-2-(hydroxymethyl)-1-pyrrolidinyl)-N-(2-pyrimidinylmethyl)-', '4-((3-Chloro-4-methoxybenzyl)amino)-2-((2S)-2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide', '4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)-1-pyrrolidinyl)-n-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamide', '4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide', 'C23H26ClN7O3', 'Stendra (TN)', 'Avanafil [USAN:INN]', 'avanafilum', 'Avanafilo', 'Zepeed', 'ine-5-carboxamide', '5-Pyrimidinecarboxamide, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-; (S)-2-(2-Hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[(2-pyrimidinylmethyl)carbamoyl]pyrimidine; Avanafil; TA 1790', 'Spedra (TN)', 'AVANAFIL [USAN]', 'Avanafil (USAN/INN)', 'AVANAFIL [INN]', 'AVANAFIL [MI]', 'AVANAFIL [VANDF]', 'AVANAFIL [WHO-DD]', 'Avanafil 100 microg/mL in Acetonitrile:Dimethylsulfoxide', 'SCHEMBL118799', 'AVANAFIL [ORANGE BOOK]', 'GTPL7448', 'CHEMBL1963681', 'AMY1794', 'DTXCID90109218', 'G04BE10', 'WEAJZXNPAWBCOA-INIZCTEOSA-N', 'BDBM50036629', 'CS1566', 'MFCD11977961', 's4019', 'TA1790', 'AKOS024462448', 'CCG-229896', 'DB06237', 'VI-0162', 'NCGC00386241-01', 'AS-20106', 'HY-18252', 'NS00014947', 'SW219217-1', 'D03217', 'AB01565827_02', 'EN300-6481290', 'J-019006', 'Q2873270', 'BRD-K65781196-001-01-4', 'Z2235802070', '(S)-2-(2-hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[N-(2-pyrimidylmethyl)carbamoyl]-pyrimidine', '(S)-4-[(3-Chlor-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1- pyrrolidinyl]-N-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamid', '4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid', '4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide', '4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(pyrimidin-2-yl)methyl]pyrimidine-5-carboxamide', 'E6L', 'Avanafil; (S)-4-chloro-6-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide', 'Avanafil', 'Avanafil', '330784-47-9']	483.178565	1.04404	positive	mcebio	pluskal_mce_1D1_F19_id
VGUQVYZXABOXCX-UHFFFAOYSA-N	VGUQVYZXABOXCX	Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1	Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1	834903-43-4	['834903-43-4', 'CID 16020046', 'CID-16020046', 'CID16020046', '4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid', '5AUY4Y2UPU', 'MLS000675307', 'SMR000314029', '4-[4,6-Dihydro-4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxopyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid', '4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid', 'C390-0219', '4-(4,6-Dihydro-4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxopyrrolo(3,4-C)pyrazol-5(1H)-yl)benzoic acid', '4-(4-(3-Hydroxyphenyl)-6-oxo-3-(p-tolyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoic acid', '4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid', 'Benzoic acid, 4-(4,6-dihydro-4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxopyrrolo(3,4-C)pyrazol-5(1H)-yl)-', 'UNII-5AUY4Y2UPU', 'GTPL6577', 'CHEMBL1341792', 'BDBM54009', 'cid_16020046', 'DTXSID001112141', 'HMS1824O11', 'HMS2768F04', 'BCP20242', 'EX-A1884', 's8694', 'AKOS001791768', 'AKOS022042389', 'CCG-268944', 'CS-3230', '4-(4-(3-Hydroxyphenyl)-6-oxo-3-(p-tolyl)pyrrolo[3,4-c]pyrazol-5(1H,4H,6H)-yl)benzoic acid', 'NCGC00108463-01', '4-[4,6-DIHYDRO-4-(3-HYDROXYPHENYL)-3-(4-METHYLPHENYL)-6-OXOPYRROLO[3,4-C]PYRAZOL-5(1H)-YL]-BENZOIC A', 'AC-36232', 'AS-16425', 'HY-16697', 'D83679', 'A899992', 'CID16020046 (CID 16020046)', 'Q19903833', 'CID16020046,CID 16020046,CID 16020046,834903-43-4', '4-[4,6-dihydro-4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxopyrrolo[3,4-c]pyrazol-5(1h)-yl]-benzoic acid', '4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxidanylidene-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid', '4-[4-(3-HYDROXYPHENYL)-3-(4-METHYLPHENYL)-6-OXO-1H,4H,5H,6H-PYRROLO[3,4-C]PYRAZOL-5-YL]BENZOIC ACID', '4-[4-(3-hydroxyphenyl)-6-keto-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid', '834903-43-4', 'CID 16020046', '834903-43-4']	425.137556	3.042130000000001	both	mcebio	pluskal_mce_1D1_F19_id
ZSBXGIUJOOQZMP-JLNYLFASSA-N	ZSBXGIUJOOQZMP	O=C1CCCC2C3CCCN4CCCC(CN12)C34	O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	Matrine	"['Matrine', '519-02-8', '(+)-Matrine', 'Matridin-15-one', 'Matrinium', 'Vegard', 'alpha-Matrine', 'Matrene, (+)-', 'NSC 146051', 'UNII-N390W430AC', 'BRN 0085851', 'CHEBI:6700', ""(7aS,13aR,13bR,13cS)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one"", 'N390W430AC', 'NSC-146051', '.alpha.-Matrine', 'DTXSID00274188', '5-24-02-00301 (Beilstein Handbook Reference)', 'MFCD00210527', 'NSC-318810', 'C15H24N2O', 'a-Matrine', 'Matrine,(S)', 'MATRINE [INCI]', 'MATRINE [MI]', 'Matrine ((+)-Matrine)', 'MATRINE [WHO-DD]', 'SCHEMBL177907', 'CHEMBL204860', 'DTXCID70820575', 'HMS3884F13', 'AMY25701', 'BCP08193', 'HY-N0164', 'BDBM50249581', 'Matridin-15-one; Vegard; -Matrine', 'NSC146051', 's2322', 'Matridin-15-one;Vegard;alpha-Matrine', 'AKOS007930266', 'CCG-208589', 'CS-1601', 'KS-5203', 'Matrine 100 microg/mL in Acetonitrile', 'NCGC00346593-01', '1ST000575', 'M2120', 'NS00066991', '(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one', '(7aS,13aR,13bS,13cS)dodecahydro-1H,5H,10H-dipyrido[2,1-f:3,2,1-ij][1,6]naphthyridin-10-one', ""1H,5H,10H-DIPYRIDO(2,1-F:3',2',1'-IJ)(1,6)NAPHTHYRIDIN-10-ONE, DODECAHYDRO-, (7AS,13AR,13BR,13CS)-"", 'cis-Neomatrine', 'trans-Neomatrine', 'MFCD02735434', 'Matridin-15-one; Vegard; α-Matrine', 'Matrine', 'Matrine', '519-02-8']"	248.188863	1.8717	positive	mcebio	pluskal_mce_1D1_F19_id
DAXYUDFNWXHGBE-NRAMRBJXSA-N	DAXYUDFNWXHGBE	CCC1CN2CCC3(C(=O)Nc4ccccc43)C2CC1C(=COC)C(=O)OC	CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	Corynoxine	"['Corynoxine', '6877-32-3', 'CHEBI:70072', ""methyl (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate"", '1443767-78-9', ""Methyl (E)-2-((3S,6'S,7'S,8a'S)-6'-ethyl-2-oxo-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indoline-3,1'-indolizin]-7'-yl)-3-methoxyacrylate"", 'Corynoxine A', 'CHEMBL1909424', 'DTXSID201318329', 'HY-N0901', 'BDBM50566312', 's9027', 'ZB1866', 'AKOS032948990', 'CCG-268458', 'CS-3802', 'AC-34387', 'AS-78371', 'Q-100772', 'Q27138410', ""(E)-methyl 2-((1'S,6'S,7'S,8a'S)-6'-ethyl-2-oxo-3',5',6',7',8',8a'-hexahydro-2'H-spiro[indoline-3,1'-indolizin]-7'-yl)-3-methoxyacrylate"", 'MFCD09953806', 'Corynoxine', 'Corynoxine', '6877-32-3']"	384.204907	2.2648800000000007	positive	mcebio	pluskal_mce_1D1_F19_id
YTZSBJLNMIQROD-SFBCHFHNSA-N	YTZSBJLNMIQROD	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)OC(O)CC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12	Morroniside	['Morroniside', '25406-64-8', 'CHEBI:80852', '(7Beta-Hydroxy)-Morroniside', 'methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate', 'Methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate', 'CHEMBL1209803', 'DTXSID60948257', 'HY-N0532', 'BDBM50279531', 's5465', 'AKOS027250775', 'CCG-268714', 'AS-56291', 'CS-0009065', 'C17000', 'Q27151347', 'Methyl 8-(hexopyranosyloxy)-3-hydroxy-1-methyl-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate', 'MFCD00210532', '(1S)-1alpha-(beta-D-Glucopyranosyloxy)-6alpha-hydroxy-8beta-methyl-4aalpha,5,8,8aalpha-tetrahydro-1H,6H-pyrano[3,4-c]pyran-4-carboxylic acid methyl ester', 'Morroniside', 'Morroniside', '25406-64-8']	406.147512	-2.424299999999998	both	mcebio	pluskal_mce_1D1_F19_id
HMUJXQRRKBLVOO-AWEZNQCLSA-N	HMUJXQRRKBLVOO	COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1	Isosakuranetin	"['Isosakuranetin', '480-43-3', ""4'-Methylnaringenin"", 'Isosakutanetin', ""naringenin 4'-methyl ether"", '(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one', 'U02X7TF8UA', '(S)-5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one', 'CHEMBL470266', 'CHEBI:27552', ""5,7-Dihydroxy-4'-methoxyflavanone"", '(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone', 'Citrifoliol', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (2S)-', ""4'-methoxy-5,7-dihydroxyflavanone"", 'UNII-U02X7TF8UA', 'EINECS 207-551-8', ""naringenin 4''-methyl ether"", 'SCHEMBL676015', 'MEGxp0_001686', 'ACon1_000171', 'GTPL10299', 'DTXSID60963980', 'HMUJXQRRKBLVOO-AWEZNQCLSA-N', ""(2S)-naringenin 4'-methyl ether"", 'GLXC-14373', ""4'-Methoxy-5,7-dihydroxyflavonone"", 'HY-N2131', ""5,7-dihydroxy-4''-methoxyflavanone"", 'BDBM50325673', 'LMPK12140355', 's9438', '(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one', 'AKOS032948348', 'CCG-208396', 'NCGC00163576-01', 'NCGC00163576-02', 'AC-34925', 'MS-24084', ""(2S)-5,7-Dihydroxy-4'-methoxyflavanone"", 'CS-0018682', 'NS00042921', 'C05334', 'A871979', 'SR-05000002273', 'Q3459109', 'SR-05000002273-2', 'BRD-K19341706-001-01-7', '(S)-2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', '(2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', '(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (S)-', 'MFCD00017313', 'A17101', 'Isosakuranetin', 'Isosakuranetin', '480-43-3']"	286.084124	0.8538399999999999	both	mcebio	pluskal_mce_1D1_F19_id
MGJLSBDCWOSMHL-MIUGBVLSSA-N	MGJLSBDCWOSMHL	COc1ccc(-c2coc3c(ccc(OC4OC(CO)C(O)C(O)C4O)c3)c2=O)cc1	COc1ccc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1	Ononin	"['Ononin', 'Formononetin glucoside', '486-62-4', 'Formononetin 7-O-glucoside', 'Ononoside', 'formononetin-7-O-glucoside', ""4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside"", 'Formononetin-7-O-beta-D-glucopyranoside', 'CHEBI:7775', 'UNII-Z0Z637970U', 'Formononetin 7-glucoside', 'Z0Z637970U', 'formononetin 7-O-beta-glucoside', '3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside', 'ONONIN (USP-RS)', 'ONONIN [USP-RS]', 'Formononetin 7-O-beta-D-glucopyranoside', '3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', '4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-', '3-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one', '3-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one', 'ONONIN [MI]', 'Fomononetin-7-O-glucoside', 'MLS002473151', 'SCHEMBL240476', 'CHEMBL465980', 'MEGxp0_000395', '7Beta-(Glucosyloxy)Formonometin', 'ACon1_000463', 'DTXSID70964089', 'MGJLSBDCWOSMHL-MIUGBVLSSA-N', 'HMS2225H24', 'Ononin, >=99.0% (TLC)', 'HY-N0270', 'BDBM50409313', 's9113', 'Formononetin 7-O-b-D-glucopyranoside', 'AKOS037514760', 'CCG-269009', 'CS-3719', 'FORMONONETIN 7-O-beta-D-GLUCOSIDE', 'NCGC00169054-01', 'NCGC00169054-02', 'AS-72370', 'ONONIN (CONSTITUENT OF ASTRAGALUS)', 'SMR001397243', 'FORMONONETIN 7-O-.BETA.-D-GLUCOSIDE', 'NS00097646', 'ONONIN (CONSTITUENT OF ASTRAGALUS) [DSC]', 'FORMONONETIN 7-O-.BETA.-D-GLUCOPYRANOSIDE', 'Q7094502', 'BRD-K86699891-001-01-1', '7-(beta-GLUCOSYLOXY)-3-(4-METHOXYPHENYL)ISOFLAVONE', ""7-HYDROXY-4'-METHOXYISOFLAVONE-7-O-beta-D-GLUCOSIDE"", 'Ononin, United States Pharmacopeia (USP) Reference Standard', '7-(.BETA.-GLUCOSYLOXY)-3-(4-METHOXYPHENYL)ISOFLAVONE', ""7-HYDROXY-4'-METHOXYISOFLAVONE-7-O-.BETA.-D-GLUCOSIDE"", '3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl .beta.-D-glucopyranoside', 'MFCD03225479', 'Ononoside; Formononetin 7-O-β-D-glucopyranoside', 'Ononin', 'Ononin', '486-62-4']"	430.126382	-0.1860700000000006	both	mcebio	pluskal_mce_1D1_F19_id
HFHIDKQMGIGARX-UHFFFAOYSA-N	HFHIDKQMGIGARX	Nc1c(N=Nc2ccc(-c3ccc(N=Nc4c(N)c5ccccc5c(S(=O)(=O)O)c4)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12	Nc1c(N=Nc2ccc(-c3ccc(N=Nc4c(N)c5ccccc5c(S(=O)(=O)O)c4)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12	Congo Red free acid	"['Congo Red free acid', '8KB6BS2FOH', 'C.I. Direct Red 28 parent', 'UNII-8KB6BS2FOH', '14684-01-6', ""3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)"", 'CHEBI:38217', 'Kongorot', 'Cosmos Red', 'Benzo Congo Red', 'Cotton Red B', 'Cotton Red C', 'Direct Red C', 'Direct Red R', 'Direct Red Y', ""1-Naphthalenesulfonic acid, 3,3'-((1,1'-biphenyl)-4,4'-diylbis(2,1-diazenediyl))bis(4-amino-"", ""1-Naphthalenesulfonic acid, 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-amino-"", ""3,3'-((1,1'-Biphenyl)-4,4'-diylbis(2,1-diazenediyl))bis(4-amino-1-naphthalenesulfonic acid)"", 'CI Direct Red 28', 'NSC7232', ""Sodium 3,3'-(1e,1'e)-Biphenyl-4,4'-Diylbis(Diazene-2,1-Diyl)bis(4-Aminonaphthalene-1-Sulfonate)"", 'CHEMBL116955', 'SCHEMBL1254806', 'SCHEMBL2583894', 'CHEMBL1206150', 'DTXSID0048428', 'C.I. DIRECT RED 28 FREE ACID', '4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid', 'CI 22120', 'PD014632', 'NS00097734', 'Q27104437', ""1-Naphthalenesulfonic acid, 3, 3'-[[1,1'-biphenyl]-4,4'-diylbis(azo)]bis[4-amino-"", '4-amino-3-[(E)-[4-[4-[(E)-(1-amino-4-sulfo-2-naphthyl)azo]phenyl]phenyl]azo]naphthalene-1-sulfonic acid', ""3,3'-(1,1'-Biphenyl-4,4'-diylbisazo)bis(4-aminonaphthalene-1-sulfonic acid)"", '573-58-0', 'Congo Red', 'DIRECT RED 28', 'C.I. Direct Red 28', 'Congo Red 4B', 'Congazone sodium', 'Haemomedical', 'Haemonorm', 'Hemorrhagyl', 'Solucongo', 'Sugai Congo Red', 'Atul Congo Red', 'Vondacel Red CL', 'Kayaku Congo Red', 'Mitsui Congo Red', 'Cotton Red L', 'Direct Red K', 'Azocard Red Congo', 'Congo Red H', 'Congo Red L', 'Congo Red M', 'Congo Red N', 'Congo Red R', 'Congo Red W', 'Congo Red CR', 'Congo Red WS', 'Atlantic Congo Red', 'Cotton Red 4BC', 'Cotton Red 5B', 'Erie Congo 4B', 'Tertrodirect Red C', 'Hispamin Congo 4B', 'Congo Red 4BX', 'Red K', 'Diacotton Congo Red', 'Peeramine Congo Red', 'Trisulfon Congo Red', 'Direct Red DC-CF', 'Brasilamina congo 4B', 'C.I. 22120', 'CCRIS 2277', 'Congo Red ICI', 'C.I. Direct Red 28, disodium salt', 'AI3-63036', '3U05FHG59S', 'DTXSID4022816', 'NSC-7232', 'sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate', 'NSC-56651', ""Disodium 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-aminonaphthalene-1-sulphonate)"", 'Congo Red RS', 'Kongorot [German]', 'DTXCID502816', 'Cerven kongo [Czech]', 'Cerven kongo', 'Cerven prima 28 [Czech]', ""disodium 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)"", 'Cerven prima 28', 'CAS-573-58-0', 'Congo red [USP]', 'HSDB 4225', 'Congo Red (C.I. 22120)', 'NCGC00159364-02', 'NSC 7232', 'EINECS 209-358-4', 'NSC 56651', 'UNII-3U05FHG59S', 'congo-red', 'Direct Congo Red', 'Congo Red K', ""1-NAPHTHALENESULFONIC ACID, 3,3'-((1,1'-BIPHENYL)-4,4'-DIYLDIAZO)BIS(4-AMINO-, DISODIUM SALT"", ""1-naphthalenesulfonic acid, 3,3'-([1,1'-biphenyl]-4,4'-diyldiazo)bis[4-amino-, disodium salt"", ""disodium 3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonate)"", 'disodium;4-amino-3-[(E)-[4-[4-[(E)-(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate', 'MFCD00004028', 'Congo Red sodium salt', 'C.I.Direct Red 28', 'CONGO RED [MI]', 'CONGO RED [HSDB]', 'Congo Red, indicator grade', 'Natrium-salz der diphenyl-bis-azo-bis-naphthylamin-4-sulfonsaeure [German]', 'CONGO RED [MART.]', 'CONGO RED [WHO-DD]', 'Congo Red, certifiable grade', 'SCHEMBL25635', ""1-Naphthalenesulfonic acid, 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-amino-, disodium salt"", 'Congo Red, JIS special grade', 'Congo Red, analytical standard', 'Diphenyl Bisazonaphthionic Acid', 'CHEMBL429694', 'C32H22N6O6S2.2Na', 'CHEBI:34653', 'Congo Red, Dye content >=35 %', 'Natrium-salz der diphenyl-bis-azo-bis-naphthylamin-4-sulfonsaeure', 'Tox21_111605', 'Tox21_202934', 'HB0737', 'AKOS000282971', 'AKOS016368576', 'AKOS024285600', ""1-Naphthalenesulfonic acid, 3,3'-(4,4'-biphenylenebis(azo))bis(4-amino-, disodium salt"", 'NCGC00260480-01', 'C.I. Direct Red 28, disodium salt (8CI)', 'FT-0624037', 'Congo Red, High Purity - CAS 573-58-0', 'D89267', 'Q114391', 'Direct Red 28 100 microg/mL in Acetonitrile:Water', 'W-105472', 'Congo Red, BioXtra, certified by the Biological Stain Commission', 'Congo Red, for microscopy (Bact., Bot., Hist.), indicator (pH 3.0-5.2), Reag. Ph. Eur.', ""1-Naphthalenesulfonic acid, 3,3'-((1,1'-biphenyl)-4,4'-diylbis(2,1-diazenediyl))bis(4-amino-, sodium salt (1:2)"", ""1-Naphthalenesulfonic acid, 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(azo)]bis[4-amino-, disodium salt (9CI)"", ""3,3'-[[1,1'Biphenyl]-4,4'-diylbis(azo)-]bis[4-amino-1-naphthalenesulfonic acid] disodium salt"", ""DISODIUM 3,3'-(BIPHENYL-4,4'-DIYLDIDIAZENE-2,1-DIYL)BIS(4-AMINONAPHTHALENE-1-SULPHONATE)"", 'disodium 4-amino-3-[4-[4-(1-amino-4-sulfonatonaphthalen-2-yl)diazenylphenyl]phenyl]diazenylnaphthalene-1-sulfonate', ""Sodium 3,3'-([1,1'-biphenyl]-4,4'-diylbis(diazene-2,1-diyl))bis(4-aminonaphthalene-1-sulfonate)"", 'Congo Red free acid', 'Congo Red', '573-58-0']"	652.119874	4.412060000000003	missing	mcebio	pluskal_mce_1D1_F19_id
LWKJNIMGNUTZOO-UHFFFAOYSA-N	LWKJNIMGNUTZOO	O=S(=O)(O)c1c(O)c(Cl)cc(Cl)c1	O=S(=O)(O)c1c(O)c(Cl)cc(Cl)c1	26281-43-6	['26281-43-6', '3,5-Dichloro-2-hydroxybenzenesulfonic acid', '3,5-Dichloro-2-hydroxybenzenesulphonic acid', 'Benzenesulfonic acid, 3,5-dichloro-2-hydroxy-', 'DCHBS', 'DHBS', '3,5-DICHLORO-2-HYDROXYBENZENE-1-SULFONIC ACID', '2-Hydroxy-3,5-dichloro-benzenesulphonic acid', 'EINECS 247-582-4', 'SCHEMBL397094', 'DTXSID70180909', 'AKOS030586874', 'HY-W455884', 'MB00518', '3,5-Dichloro-2-hydroxybenzenesulfonicacid', 'AS-66844', 'PD052678', '3, 5-dichloro-2-hydroxybenzenesulfonic acid', 'CS-0564388', 'NS00028075', '2-hydroxy-3,5-dichlorobenzenesulfonic acid', '54970-72-8', '26281-43-6', 'DHBS', '54970-72-8']	241.920735	1.37528	negative	mcebio	pluskal_mce_1D1_F19_id
QRXMUCSWCMTJGU-UHFFFAOYSA-N	QRXMUCSWCMTJGU	O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12	O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12	38404-93-2	['38404-93-2', '5-Bromo-4-chloro-3-indoxyl phosphate', '5-Bcip', '5-Bromo-4-chloro-3-indolyl phosphate', '(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate', '5-Bromo-4-chloro-3-indolylphosphate', 'BZ64NZV99J', '5-bromo-4-chloro-1H-indol-3-yl dihydrogen phosphate', '1H-Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate (ester)', 'Indole der.', '[(5-bromo-4-chloro-1H-indol-3-yl)oxy]phosphonic acid', '((5-BROMO-4-CHLORO-1H-INDOL-3-YL)OXY)PHOSPHONIC ACID', 'BCIP (FREE BASE)', 'UNII-BZ64NZV99J', 'SCHEMBL23488', 'CHEMBL4546994', 'BDBM22599', 'CHEBI:75508', 'DTXSID40191744', '5-bromo-4-chloroindoxyl phosphate', 'QRXMUCSWCMTJGU-UHFFFAOYSA-N', '5-Bromo-4-chloro-3-indoyl-phosphate', '4-bromo-4-chloro-3-indolyl phosphate', 'WESTERN BLUE STABILIZED SUBSTRATE', 'FT-0620122', '5-bromo-4-chloro-1H-indol-3-yldihydrogenphosphate', 'Q238472', '(5-bromo-4-chloro-1 h-indol-3-yl) dihydrogen phosphate', '5-Bromo-4-chloro-3-indolyl phosphate disodium salt hydrate', '5-bromo-4-chloro-3-indolyl-phosphate', '6578-06-9', 'BCIP', '5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt', 'BCIP p-toluidine salt', 'X-phosphate p-toluidine salt', 'p-toluidine 5-bromo-4-chloro-1H-indol-3-yl phosphate', '5-Bromo-4-chloro-1H-indol-3-yl phosphate p-toluidine', '5-Bromo-4-chloro-3-indolyl phosphate, p-toluidine salt', 'MFCD00040636', 'SCHEMBL1474652', 'DTXSID0064412', 'EINECS 229-506-1', '5-Bromo-4-chloro-3-indolyl hydrogen phosphate - p-toluidine (1:1)', 'AKOS015902727', 'FD10002', 'AC-37057', 'HY-15909', 'B1239', 'FT-0620130', 'FT-0620131', '5-Bromo-4-chloro-3-indolyl phosphate, p-toluidinesalt', '5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt, tablet', 'BCIP, 5-bromo-4-chloro-3-indolyl-phosphate, 4-toluidine salt', '5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt, >=95.0% (HPLC)', '5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt, >=99% (HPLC)', '5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt, BioReagent, for molecular biology, powder, >=99%', 'BCIP  p-toluidine;X-Phosphate  p-toluidine;Phosphoric acid-mono-(5-bromo-4-chloro-1H-indol-3-yl) ester  p-toluidine', 'BCIP p-toluidine salt; X-phosphate p-toluidine salt', '38404-93-2', 'BCIP', '6578-06-9']	324.890634	2.16447	negative	mcebio	pluskal_mce_1D1_F20_id
SSNAPUUWBPZGOY-INIZCTEOSA-N	SSNAPUUWBPZGOY	CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C	CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C	EMD638683 (S-Form)	"['EMD638683 (S-Form)', '1184940-46-2', 'EMD638683 S-Form', ""N'-[(2S)-2-(3,5-Difluorophenyl)-2-hydroxyacetyl]-2-ethyl-4-hydroxy-3-methylbenzohydrazide"", 'EMD-638683', 'CS-0660', 'SCHEMBL880168', 'DTXSID50735350', 'S-EMD638683', 'HY-15193B', 'AKOS030526291', 'NCGC00390695-02', 'MS-25798', 'F84815', 'A921421', ':(alphaS)-3,5-difluoro-alpha-hydroxybenzeneacetic acid 2-(2-ethyl-4-hydroxy-3-methylbenzoyl)hydrazide', 'J4B', 'EMD 638683 (S-Form);EMD-638683 (S-Form)', 'EMD638683 (S-Form)', 'EMD638683 (S-Form)', '1184940-46-2']"	364.123463	1.3545699999999996	both	mcebio	pluskal_mce_1D1_F20_id
SSNAPUUWBPZGOY-MRXNPFEDSA-N	SSNAPUUWBPZGOY	CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C	CCc1c(C(=O)NNC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc(O)c1C	1184940-47-3	"['1184940-47-3', 'EMD638683 (R-Form)', 'EMD638683 R-Form', ""N'-[(2R)-2-(3,5-Difluorophenyl)-2-hydroxyacetyl]-2-ethyl-4-hydroxy-3-methylbenzohydrazide"", 'SCHEMBL880175', 'DTXSID40735349', 'R-EMD638683', 'HY-15193A', 'AKOS030526292', 'CS-0659', 'MS-25799', 'F84814', 'A926968', ""(R)-N'-(2-(3,5-Difluorophenyl)-2-hydroxyacetyl)-2-ethyl-4-hydroxy-3-methylbenzohydrazide"", 'EMD 638683 (R-Form);EMD-638683 (R-Form)', '1184940-47-3', 'EMD638683 (R-Form)', '1184940-47-3']"	364.123463	1.3545699999999996	both	mcebio	pluskal_mce_1D1_F20_id
VHUOXERIKQWIJE-UHFFFAOYSA-N	VHUOXERIKQWIJE	CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21	CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21	inauhzin	['inauhzin', '309271-94-1', '2-((5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio)-1-(10H-phenothiazin-10-yl)butan-1-one', 'CHEMBL4787472', '1-Phenothiazin-10-yl-2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsufanyl)-butan-1-one (Inauhzin)', '1-Butanone, 1-(10H-phenothiazin-10-yl)-2-(5H-1,2,4-triazino[5,6-b]indol-3-ylthio)-', 'INZ', 'CBKinase1_002235', 'CBKinase1_014635', 'Oprea1_520286', 'Oprea1_774067', 'SCHEMBL12821588', 'EX-A360', 'VHUOXERIKQWIJE-UHFFFAOYSA-N', 'BCP08991', 'BDBM50552995', 'MFCD01819836', 's6744', 'AKOS001755077', 'AKOS022015416', '1-phenothiazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one', 'AC-35922', 'AS-16441', 'HY-15869', 'FT-0700284', 'J-018196', 'BRD-A86917046-001-01-3', '1-(10H-phenothiazin-10-yl)-2-(5H-1,2,4-triazino[5.6-b]indol-3-ylthio)-1-butanone', '2-((5H-[1,2,4]triazino[5,6-b]indole-3yl)thio)-1-(10H-phenothiazin-10-yl)butan-1-one', '1-(10H-PHENOTHIAZIN-10-YL)-2-{5H-[1,2,4]TRIAZINO[5,6-B]INDOL-3-YLSULFANYL}BUTAN-1-ONE', 'STK760853', 'DA-33531', '1-(10H-phenothiazin-10-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-butanone', '1-(10H-phenothiazin-10-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one', 'inauhzin', 'Inauhzin', '309271-94-1']	469.103102	4.264210000000003	both	mcebio	pluskal_mce_1D1_F20_id
NJGWOFRZMQRKHT-WGVNQGGSSA-N	NJGWOFRZMQRKHT	CC(C)CCCCCCCCCC1CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O1	CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1	Surfactin	['Surfactin', 'surfactin C', '24730-31-2', '3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid', 'CHEBI:71978', '252023-70-4', '3-((3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl)propanoic acid', '3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid', 'Leu7-Surfactin', 'CHEMBL508272', 'SCHEMBL1434743', 'DTXSID20893274', 'NJGWOFRZMQRKHT-WGVNQGGSSA-N', 'BDBM50378583', 'NS00094931', 'Q3132229', 'Surfactin, from Bacillus subtilis, >=98.0% (HPLC)', '3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid', 'Cyclo(L-a-aspartyl-D-leucyl-L-leucyl-3-hydroxy-13-methyltetradecanoyl-L-a-glutamyl-L-leucyl-D-leucyl-L-valyl)', 'Surfactin', 'Surfactin', '24730-31-2']	1035.683136	5.042300000000014	both	mcebio	pluskal_mce_1D1_F20_id
YGSDEFSMJLZEOE-UHFFFAOYSA-N	YGSDEFSMJLZEOE	O=C(O)c1ccccc1O	O=C(O)c1ccccc1O	salicylic acid	"['salicylic acid', '2-Hydroxybenzoic acid', '69-72-7', 'o-hydroxybenzoic acid', '2-Carboxyphenol', 'o-Carboxyphenol', 'Rutranex', 'Salonil', 'Retarder W', 'Duoplant', 'Keralyt', 'Psoriacid-S-stift', 'Freezone', 'Saligel', 'Ionil', 'Salicylic acid soap', 'Stri-Dex', 'Verrugon', 'Salicylic acid collodion', 'Benzoic acid, 2-hydroxy-', 'Acidum salicylicum', 'Trans-Ver-Sal', '2-Hydroxybenzenecarboxylic acid', 'Phenol-2-carboxylic acid', 'Orthohydroxybenzoic acid', 'Salicyclic acid', 'Acido salicilico', 'Kyselina salicylova', 'Salicylic acid, tech.', 'Duofilm', 'Ionil-Plus', ""Dr. Scholl's callus removers"", 'Clear away wart remover', 'Duofil wart remover', 'Domerine', 'Occlusal', 'Sebucare', 'Sebulex', 'Mediplast pads', 'Akurza Lotion', 'Hydrisalic Gel', 'Kyselina 2-hydroxybenzoova', 'Akurza Cream', 'Ionil plus', 'Salex Lotion', 'Salex Cream', 'DuoPlant Gel', 'Caswell No. 731', ""Dr. Scholl's corn removers"", 'Kyselina salicylova [Czech]', 'salicylicum acidum', 'DHS Sal Shampoo', 'P&S Shampoo', ""Dr. Scholl's wart remover kit"", 'Durasal', 'Acido salicilico [Italian]', 'NSC 180', 'Advanced pain relief corn removers', 'Acido o-idrossibenzoico', '2-hydroxy-benzoic acid', 'Kyselina 2-hydroxybenzoova [Czech]', 'Benzoic acid, hydroxy-', 'Advanced pain relief callus removers', 'CCRIS 6714', 'HSDB 672', 'Acido o-idrossibenzoico [Italian]', 'AI3-02407', 'Propa pH Peel-Off Acne Mask', 'Salicylic acid & Sulfur Soap', 'EPA Pesticide Chemical Code 076602', 'Anti-blemish', 'CHEBI:16914', 'BRN 0774890', 'NSC-180', 'UNII-O414PZ4LPZ', 'EINECS 200-712-3', 'O414PZ4LPZ', 'MFCD00002439', 'DTXSID7026368', 'FEMA NO. 3985', 'Bazuka Extra Strength Gel', 'CHEMBL424', 'Salicylic acid [USP:JAN]', 'MLS000069653', 'DTXCID206368', 'NSC180', '29656-58-4', 'K 537', 'EC 200-712-3', 'ATA fraction 10, ammonium salt', 'NCGC00159447-05', 'SMR000059163', 'Acid, Salicylic', 'ortho-Hydroxybenzoic Acid', 'Salicylic acid (USP:JAN)', 'SALICYLIC ACID (USP)', 'SALICYLIC ACID [USP]', 'o Hydroxybenzoic Acid', 'SALICYLIC ACID (MART.)', 'SALICYLIC ACID [MART.]', 'SALICYLIC ACID (USP-RS)', 'Salicylic acid [USAN:JAN]', 'SALICYLIC ACID [USP-RS]', '2 Hydroxybenzoic Acid', 'Acid, o-Hydroxybenzoic', 'Acid, 2-Hydroxybenzoic', 'ortho Hydroxybenzoic Acid', 'SALICYLIC ACID (EP IMPURITY)', 'SALICYLIC ACID [EP IMPURITY]', 'SALICYLIC ACID (EP MONOGRAPH)', 'SALICYLIC ACID [EP MONOGRAPH]', 'Acid, ortho-Hydroxybenzoic', 'SALICYLIC ACID (USP MONOGRAPH)', 'SALICYLIC ACID [USP MONOGRAPH]', 'CAS-69-72-7', 'LAMIVUDINE IMPURITY C (EP IMPURITY)', 'LAMIVUDINE IMPURITY C [EP IMPURITY]', 'MESALAZINE IMPURITY H (EP IMPURITY)', 'MESALAZINE IMPURITY H [EP IMPURITY]', 'NSC629474', 'phenol derivative, 7', 'Salicylic acid (TN)', 'SULFASALAZINE IMPURITY H (EP IMPURITY)', 'SULFASALAZINE IMPURITY H [EP IMPURITY]', 'ACETYLSALICYLIC ACID IMPURITY C (EP IMPURITY)', 'ACETYLSALICYLIC ACID IMPURITY C [EP IMPURITY]', 'liquid', 'Aftaseptic', 'Azurechelin', 'Klearactil', 'Neutrogena', 'Quitacallos', 'Trulyclear', 'Acneclir', 'Acneworx', 'Acnisal', 'Bioarpil', 'Blemfree', 'Dermoneen', 'Jinhancho', 'Kingskin', 'Mediplast', 'Noxzema', 'Nusaderm', 'pHisoderm', 'Psoracare', 'Salicylic acid (6CI,8CI)', 'Stridex', 'StridexMaximum', 'Veraciti', 'Verruguin', 'Virasal', 'Acneen', 'ClearSynergy', 'salicylic gel', 'salicylic-acid', 'Salvax', 'StrataClear', 'ApotheCare', 'Biore', 'Blackhead scrub', 'CornStick', 'Neora', 'Salex', 'Scalp', 'Toner', 'WartStick', 'Zapne', 'BioSebMousse', 'Blemish serum', 'GlyCylic', 'RayaSal', 'SaliSkin', 'StridexEssential', 'StridexSensitive', 'YourGoodSkin', 'Acne Cleansing', 'Acne Reparatif', 'BioSeb', 'Callus Removers', 'Cleansing Wipes', 'Clearasil Ultra', 'Clearing Tonic', 'Daily Cleansing', 'Dermaclear Mask', 'Dermaclear Pads', 'Facial Cleanser', 'Hasol Intensive', 'Medicated Wash', 'Narasoo Healing', 'Preparing Tonic', 'Prosoria Scalp', 'Psoriasis Cream', 'SaliCo', 'Salicylic Acide', 'Salicylic Aclid', 'Salicyllic Acid', 'Acnezzol Base', 'Ala-septic', 'Anti Dandruff', 'Balancing Act', 'Clearprep Fx', 'Corn Removers', 'Equate Beauty', 'Glycare Acne', 'Paulas Choice', 'Quick Action', 'Scalp Revival', 'Scantily Pad', 'SeboRaserShampoo', 'Soft Services', 'Wart Removers', 'Anti-acne', 'Acne Cream', 'Acne Drying', 'Acne Prone', 'Acne Scrub', 'Acne Toner', 'Acne Wipes', 'Body Spray', 'Broda Acne', 'Clarifying Toner', 'Clear Skin', 'Dandruff Shampoo', 'Dermaclear Serum', 'Dial AcneAcne', 'Foaming Cleanser', 'Liva Clean', 'SaliSkin Wash', 'Spot Check', 'clear days ahead', 'Roothouse EnCore', 'Acne Wash', 'Acni Spot', 'Bensal Hp', 'Body Wash', 'Obeo Hair', 'Solva-Ker', 'Ultrasal-ER', 'Angryhead Premium', 'Blemish Vanishing', 'Bye-Bye Pimples', 'Clear Acne Body', 'Nixoderm Unguento', 'Nizoral Psoriasis', 'Pro Clear Serum', 'Skin Rescue Set', 'Skincoach CLEAN', 'Spotless Cleanser', 'Stridex Essential', 'Acne Body Wash', 'ACNE Moisturizer', 'Acne WashKissable', 'Broda Acne Spa', 'Elf Zit Zapper', 'Let Me Clarify', 'Peace Out Acne', 'Pro Clear Foam', 'Wart Remover set', 'WartStick Plantar', 'Acne Shave Cream', 'Acne Toner Serum', 'Clear Pore Serum', 'Clear Up Prep', 'Cvs Scalp Relief', 'Gel Corn Remover', 'Perfect Me Serum', 'Salicylic acid rs', 'Wart Remover Gel', 'Atrix System 1', 'Clearing Mattifier', 'Dhs Sal', 'Itch No More', 'Overnight Clearing', 'purity made simple', 'Yat Tip Xiao', '2%Salicylic Acid', 'Acne Relief Cream', 'AntiDandruffShampoo', 'Cln Acne Cleanser', 'Foaming acne scrub', 'NAS Toner', 'Oily Sk Cleansing', 'Salicylic acid gel', 'Solv X', 'Wart Remover Pads', 'Yat Tip Tor', 'Evening Moisturizer', 'Kenkoderm Psoriasis', 'Acne Face Cleanser', 'Acne Treatment Gel', 'All Acne Treatment', 'Asepxia Acne Wipes', 'Assured Acne Cream', 'Clear Up Cleansing', 'Clearing Skin Wash', 'DayTime Moisturizer', 'Gel Callus Remover', 'Narasoo Hair Tonic', 'OKAY Body Wash', 'OKAY Facial Wash', 'Ouai Anti-Dandruff', 'Skin Clearify Mask', 'WartrolWart Remover', 'Hope In A Bottle', 'AHA/BHA Swipes', 'HairSanity Step 2', 'MG217 Psoriasis', 'Salic-2', '2% Salicylic acid', '3 in 1 Cleanser', 'Acne Cleansing Pads', 'Acne TonerBiolements', 'Acne Treatment Pads', 'Blemish Control Bar', 'Body Acne Treatment', 'Charcoal Acne Scrub', 'Clear Cell Cleanser', 'Exfoliating Cleanser', 'Four Season Essence', 'hydroxy-benzoic acid', 'Liquid Wart Remover', 'Medicated Acne Pads', 'Miracle Rash Repair', 'NatriaAcne Treatment', 'OKAY Facial Scrub', 'OKAY Facial Serum', 'OKAY Facial Toner', 'OXY Cleansing Pads', 'Purifying Clay Mask', 'Salicylic Acid Swab', 'Salicylic Acid Wash', 'ScalpCV68', 'Skin Renewing Cream', 'St. Ives', 'Therapeutic Hydrogel', 'Wart Remover Liquid', 'Keralyt3 PERCENT', 'PCA Gel', 'Salicylic Acid 2%', 'Salicylic Acid 3%', 'Salisylic Acid 1%', 'CMC_13852', 'Daily Face WashCVS', 'Fostex (Salt/Mix)', 'Pernox (Salt/Mix)', 'SA Foaming Cleanser', 'Spot On Acne Patch', 'Up and UpAcne Wash', 'Acne Cleansing Wipes', 'Antiac Acne Clearing', 'Atrix Acne Treatment', 'Creamy Foam Cleanser', 'Damoae Therapy Tonic', 'Duofilm Wart Remover', 'Foaming CleanserJafra', 'Mattifying TonicJafra', 'MOSCO', 'NeovaBreakout Control', 'NoxzemaANTIBLEMISH', 'Plantar Wart Remover', 'Salicylic Acid Cream', 'Salicylic Acid Serum', 'Shiseido Ibuki Multi', 'SOMXL', 'SORARESAL', 'WARTICIDE', 'XALIX', 'Nusaderm MEDICATED', 'Phenol-2-carboxylate', 'Anti-blemish Cleanser', 'Dry Skin Relief Bar', 'Duofilm (Salt/Mix)', 'Oily Sk Balancing I', 'RE-fresh Scalp Care', 'Salicylic Acid,(S)', 'Sebulex (Salt/Mix)', '2-hydroxobenzoic acid', 'Acne Care Moisturizer', 'Acne Clarifying Cream', 'Acne Face Moisturizer', 'Better BraidsMedicated', 'Clearasil Daily Clear', 'Equate Cleansing Pads', 'GMC MEDICAL Acne', 'Healthy Skin Cleanser', 'Home Health Psoriasis', 'Liquid Callus Remover', 'Medicated Acne Shower', 'Pharma Clear Cleanser', 'Plantar Wart Removers', 'Sebum Clearing Masque', 'Ultra Clear Treatment', 'Zitlox Salicylic Acne', '0.5%Salicylic Acid', 'Acne treatment daytime', 'Aspire Treat So Deep', 'Deep Pore Acne Scrub', 'Domerine (Salt/Mix)', 'FRONTMAN FADE', 'LEAHUE MADHUCA', 'Nu Skin Clear Action', 'Peace Out Acne Serum', 'SALICLYLIC ACID', 'SALICYLIC WASH', 'Salisylic Acid 17%', 'Sebucare (Salt/Mix)', 'UFORIC Wart Remover', 'Viper Acne Body Wash', 'Wart Remover Gel Pen', '2-Hydroxybenzoate, I', 'Anti-blemish Concealer', 'BHA CLEANSER', 'DG BODYTONIC', 'ORIPAN GOLD', 'Acne Shave Moisturizer', 'Acne Topical Treatment', 'Acne-Pimple Medication', 'AsepxiaFacial cleansing', 'Atrix Clarifying Toner', 'Dandruff Reliefdaylogic', 'Denorex Extra Strength', 'Dermala Acne Treatment', 'Drs. ACNE CLEAR', 'Epionce Purifying Wash', 'Glytone Acne Treatment', 'Medicated Corn Remover', 'Medicated Wart Remover', 'Neutrogena Rapid Clear', 'o-hydroxy benzoic acid', 'Pacifica Bacne Warrior', 'Psoriasis Relief Cream', 'Salicylic Acid Reagent', 'Skin Clearify Cleanser', 'STOP SPOT', 'Thatzit Acne Treatment', 'Treatonic Wart Remover', 'Verrustat Wart Remover', 'Walgreens Corn Remover', 'Aspire Scrub So Clean', 'Derma Pella Acne Care', 'MARK.Break Out Plan', 'One Step Corn Remover', 'One Step Wart Remover', 'One-Step Corn Remover', 'One-Step Wart Remover', 'Resurfacing acne swipes', 'RETINOL CLEARING', 'Wart Remover Gel Tube', '2-hydroxy benzoic acid', 'Acne Advanced Cleansing', 'Arctiva Psoriasis Cream', 'BUTT AND THIGHS', 'Cure-aid Corn Plasters', 'Cvs Psoriasis Medicated', 'Dr. Pelo Scalp Tonic', 'Ephiderm Spot Treatment', 'Gly-Sal 2-2 Pads', 'Gly-Sal 5-2 Pads', 'Medicated Apricot Scrub', 'Meijer Foaming Cleanser', 'Moderate Acne Treatment', 'salicylic acid 2% gel', 'Salicylic Acid Cleanser', 'Spectrum_000948', 'START SO FRESH', 'Stridex Naturally Clear', 'WARTRIN Wart Remover', 'Acne Control Body Wash', 'Acne Defense Face Wash', 'Acne Fighting Spot Gel', 'Acne Lab Foam Cleanser', 'Acne Warrior Body Wash', 'AGE Bright Spot Fader', 'Asepxia Scrub Acne Bar', 'Clear Gel Corn Remover', 'Dr. Karrs Acne-statin', 'ID ANTI ACNE', 'NeoraComplexion Clearing', 'Nuvileo Acne Face Wash', 'One Step Wart Removers', 'Proactiv Acne Body Bar', 'STRIDEXNaturally Clear', 'ANABIOSE PURIHEAL', 'DT Exfoliating Cleanser', 'Salicylic Acid (1%)', 'Salicylic Acid 0.5%', 'Salicylic Acid 1.5%', 'Salicylic Acid 2.0%', 'Salicylic Acid 3.0%', 'Salicylic Acid 5.9%', 'SINSIN CORN BAND', 'ZENOTRI Scalp Essence', 'Acne and Blemish Target', 'ClearasilUltra 5 in 1', 'Corn and Callus Remover', 'CYTOKINE 8', 'Even and Clear Cleanser', 'Micropoint for Blemishes', 'Opera_ID_582', 'reagent grade,99.5%', 'SA Acne Spot Treatment', 'SuffusionSA Ear Cleaner', 'WARTOVIR Wart Remover', 'Acne Clarifying Cleanser', 'Acne Correcting Cleanser', 'Acne Warrior Body Scrub', 'Amazon Basics Acne Wash', 'Anti acne cotton tablets', 'Atopalm Acne Controlling', 'Atrix Antibacterial Wash', 'BHA CLEANSER2%', 'Blackhead Cleaning Scrub', 'Blackhead Clearing Scrub', 'Blackhead Clearing Scrug', 'Cvs Acne Spot Treatment', 'Deep Cleaning Astringent', 'DermaClear BHA Cleanser', 'Dermatouch Acnecare Pads', 'Dhc Salicylic Acne Wash', 'Medibac Clearing Complex', 'Nexiclear Acne Treatment', 'Pharma Clear Moisturizer', 'Proactiv Acne Body Wash', 'Sebobalance Spot Control', 'Thera Wise Natural Acne', 'BioreCharcoal Acne Scrub', 'CLEAN GETAWAY BAG', 'DHS SAL4 oz.', 'Dr. Lift Acne Cleanser', 'Dr. Pelo Scalp-Shampoo', 'Dr.zium All Clear Spot', 'GM COLLIN PURACNE', 'LaboFlex Acne Spot Care', 'ORIPAN GOLD 80g', 'Ac Out Spot Stop Serum', 'DONT BE SHY ACNE', 'Gly-Sal 10-2 Pads', 'Peace Out Acne Day Dot', 'Salicylic acid 0.19%', 'Acne Clear Body Cleanser', 'Acne Solutions Clarifying', 'Acne Wash Daily Cleanser', 'Activ O2 Acne Treatment', 'Active Clear Facial Wash', 'AMINO EX500mL', 'Asepxia Neutral Acne Bar', 'Aspire Cleanser So Fresh', 'Callus Removal Foot Pack', 'CeraSootheSA Ear Cleaner', 'Clarifying Pressed Powder', 'Clear Acne Face Cleanser', 'Clear Away Wart Removers', 'Cvs Clarifying Body Wash', 'Egg micro needle soothing', 'Enfuselle Acne Clarifying', 'Eradikate Mattifying Acne', 'In the Clear Acne Serum', 'Liquid Wart Corn Remover', 'Liquid Wart Remover Mask', 'Medicated Callus Removers', 'Neutralyze Clearing Serum', 'Proactiv Clarifying Night', 'Psoriasis Treatment Cream', 'Salicylic acid ACS grade', 'Skin Clearify Moisturizer', 'Stay Pure Acne Treatment', 'Terrasil Wart RemovalMAX', 'Ultimate Daily Face Wash', 'Ultra Thin Corn Removers', '28.5% Salicylic Acid', 'CBDMEDIC Acne Treatment', 'ID CLARIFYING BODY', 'PAPIS CREAMS Psoriasis', 'Paulas ChoiceAnti-Redness', 'PsoCleerAdvanced Psoriasis', 'Salicylic Acid 2.00%', 'WLN: QVR BQ', 'Anti-blemish Matte Primer', 'Benzoic acid, o-hydroxy-', 'Salicylic Acid 6 Percent', 'Salicylic Acid Serum 2%', 'Asepxia Charcoal Acne Bar', 'BiorePore Unclogging Scrub', 'Bodewell Psoriasis Calming', 'Carahen hair-loss recovery', 'Clear Acne Spot Treatment', 'Clear Corn Remover Strips', 'Clear Wart Remover Strips', 'Cvs Pore Unclogging Scrub', 'Exuviance Daily Acne Peel', 'InstaNatural Acne Cleanser', 'Killa Acne Extra Strength', 'Micro Exfoliating Cleanser', 'PREP Everyday Clear Acne', 'Resurfacing Treatment Pads', 'Samsali Wart Remover Pads', 'Skin Restoring Acne Serum', 'Skinlycious Glow Exfoliant', 'Soft ServicesClearing Mist', 'ThatZit Acne TreatmentMAX', 'Verucide Physician Formula', 'Zapzyt Acne Wash Cleanser', '2-Hydroxybenzenecarboxylate', '3-1 Acne Treatment Pads', 'ACNE TREATMENTMEIJER', 'CLARIFYING TONER2%', 'Compound W One Step Pads', 'NATUREPLEX PSORIASIS', 'ORIPAN GOLD 100g', 'RENEWALANTI-DANDRUFF', 'SANNUO WART REMOVER', 'Acne Control Apricot Scrub', 'Acne Fighting Putty Primer', 'AGE Bright Clearing Serum', 'Asepxia Softening Acne Bar', 'Basic Essentials Astringent', 'Blemish Control Basics Kit', 'bmse000252', 'Bodewell Psoriasis Soothing', 'C6H4(OH)COOH', 'Clear Reflection Complexion', 'Epitope ID:124929', 'Evenly Plus Psoriasis care', 'Extra Thick Callus Remover', 'Granex Foam Acne Treatment', 'Hair Green Mugungjin Tonic', 'HYR Facial and Body Acne', 'Incredibly Clear Acne Spot', 'Leader Therapeutic Dandruff', 'Oily Sk Specific Solutions', 'OXY 3 in 1 Acne Pads', 'Personal Care Acne Control', 'Retarder SAX (Salt/Mix)', 'UPCMLD-DP126', 'Walgreens Acne Control Gel', 'YourGoodSkinAnti-Acne Base', 'BioelementsActive Astringent', 'BioelementsSpotless Cleanser', 'CLEAN FOLLICLE TONIC', 'Compound WLiquid-First Aid', 'DermarestPsoriasis Medicated', 'Emergency Zit TreatmentAcne', 'EQUATE ANTI DANDRUFF', 'LEAHUE MADHUCA TONIC', 'One-Step Wart Remover Tan', 'RITE AID RENEWALACNE', 'Salicylic acid cotton sheet', 'Spotless CleanserBioelements', 'Up and UpDeep Clean Toner', 'Asd 3-IN-1', 'Kleer-plex Penetrating Acne', 'NUTRIXYLANTI-DANDRUFF', 'SCHEMBL1967', 'YourGoodSkinCalming Cleanser', 'Acne Care Charcoal Cleanser', 'Acne Defense Spot Treatment', 'Acne Spot TreatmentWalgreens', 'Anti Acne Calming Corrector', 'ARCA Regeneration Head Spa', 'Avalon Organics Antidandruff', 'BioreDaily Detox Acne Toner', 'Clear Acne Face Moisturizer', 'Clear Blemish TreatmentJafra', 'DermaD Psoriasis Therapeutic', 'Dermatouch Acnecare Cleanser', 'Differin Acne Clearing Body', 'Extra Thick Callus Removers', 'Glytone Acne Clearing Toner', 'Gold Mountain Beauty Drying', 'Hydrogel Clear Wart Remover', 'Meijer Clarifying Body Wash', 'Multi Vitamin Acne Clearing', 'PanOxyl Clarifying Exfoliant', 'Pharma Clear Acne Treatment', 'Prosoria Psoriasis Treatment', 'Salicylic Acid Acne Patches', 'Salicylic Acid Wart Remover', 'Shaant Hydrating Body Scrub', 'TonicAcne Clearing Treatment', 'TRIDERMA Psoriasis Control', 'Xtracare Dandruff Hair Wash', '365 Anti Dandruff Shampoo', 'ADVANCED ACNE THERAPY', 'bhs beautiful hair and scalp', 'DR. IASO AC BOOSTER', 'KROGERDAILY FACE WASH', 'NAS Targeted Spot Treatment', 'Neutrogena T/sal Therapeutic', 'Puripatch for Acne Treatment', 'SALICYLIC ACID [MI]', 'X OUT CLEANSING BODY', 'Acne Control Acne Body Wash', 'Actiogen Acne Dots Treatment', 'Advanced Acne Spot Treatment', 'Angryhead Premium Hair Tonic', 'AntiDandruffShampooConditioner', 'Asepxia Liquid Acne Cleanser', 'Bosye Benefiting Hair Lotion', 'Clear-N-Smooth Anti-Blemish', 'Clearasil Ultra Rapid Action', 'Corn and Callus Remover Kit', 'Cvs Triple Action Astringent', 'Dermesse Pad Treatment 0.5', 'Dermesse Pad Treatment 2.0', 'Dr Deep Acpa Cleansing Foam', 'Dr. Pelo Scalp Tonic Sheet', 'Get-Back-Targeted Body Acne', 'Get-Gone-Acne Body Cleanser', 'Iaso Intensive Clear Booster', 'M Skin Care Blemish Patches', 'Nuvileo Skin Perfecting Acne', 'One Step Clear Wart Remover', 'One-Step Corn Remover Clear', 'One-step Wart Remover Clear', 'Oprea1_040343', 'Peace Out Acne Hero Routine', 'Pharmaskincare Acnecare Toner', 'Proactiv Blackhead Dissolving', 'Proactiv Deep Cleansing Wash', 'Rejuvaderm Medispa Acne Back', 'Rida Hair Research Institute', 'Skin Clearify Spot Treatment', 'Ultra Clear Foaming Cleanser', 'Walgreens Foaming Acne Scrub', 'Wart Remover Medicated Discs', 'Zernel Scalp Rejuver Essence', 'AftasepticInstant Pain Relief', 'CLARIFYING LIQUID PEEL', 'Clear Acne BodyPaulas Choice', 'Clearasil UltraOvernight Face', 'Cocokind probiotic acne serum', 'DermaER Psoriasis Therapeutic', 'KBioSS_001428', 'Killa Extra Strength 2 pack', 'Killa Extra Strength 4 pack', 'NAS PURIFYING CLEANSER', 'Salicylacne-1% Clearing Gel', 'SALICYLIC ACID [JAN]', 'SINSINPAS CORN REMOVER', 'Acne Blu Salicylic Acid Pads', 'Acne Defense Foaming Cleanser', 'Age Defying Blemish Treatment', 'Blemish Clearing Facial Wipes', 'Clarity Clear Skin Essentials', 'Clear Medicated Corn removers', 'Cvs Daily Pore Clearing Pads', 'Cvs Deep Cleansing Astringent', 'Kleer-plex Targeted Acne Pen', 'no zit sherlock acnecorrecting', 'One Step Wart Remover Strips', 'OXY Volcanic Clay Acne Wash', 'Salicylic Acid Acne Treatment', 'Salicylic Acid Pimple Patches', 'Salicylic Acid Spot Treatment', 'Salicylic Face and Body Wash', 'Thayers Blemish Clearing Balm', 'Verruguin Liquid Wart Remover', 'BIDD:ER0602', 'BioreMens Charcoal Acne Scrub', 'ClearasilUltra Blackhead Scrub', 'CLENZIDERM PORE THERAPY', 'Cocokind postbiotic acne serum', 'DivK1c_000301', 'RHODD ACNE BODY SO AP', 'Salicylic acid (JP17/USP)', 'SALICYLIC ACID [HSDB]', 'SALICYLIC ACID [INCI]', 'Acne Advanced Treatment System', 'Acne Deep Pore Cleansing Wash', 'ACNE solutions liquid MAKEUP', 'Blemish Control Blotting Paper', 'Breakout Clearing Foaming Wash', 'Cvs Daily Acne Clearing Scrub', 'Deep Pore Charcoal Acne scrub', 'DermaClear BHA Spot Treatment', 'Elf Conceler Pencil and Brush', 'Glytone Acne Clearing Cleanser', 'hair-loss recovery shampooblock', 'Liquid Wart Corn Removal Mask', 'Medicated Plantar Wart Remover', 'NoxzemaAntiBlemish Daily Scrub', 'OXY Deep Pore Cleansing Pads', 'OXY Volcanic Ash Detox Scrub', 'Paulas Choice Clear Body Acne', 'Proactiv Clear Zone Body Pads', 'REVITEALIZEANTI DANDRUFF', 'Satos Corn and Callus Remover', 'TXL Active Wart Remover Pads', 'Vircin Advanced Wart Treatment', 'WALGREENSPINK GRAPEFRUIT', 'Acne TonerAcne Clearing System', 'AUROCIN CERADERMEar Cleaner', 'Clearasil UltraDaily Face Wash', 'Confiche Anti-Hair LossShampoo', 'DermaD ANTI-ITCH Therapeutic', 'DermaD JOCK ITCH Therapeutic', 'Dermatouch Acnecare Moisturizer', 'DUAL EFFECTS MOISTURIZER', 'Molluscum Contagiosum Treatment', 'NAS PORE REFINING SCRUB', 'Natural Peeling TriActive Acne', 'OxyTotal Care Vitamin C Serum', 'Psoriasis Medicated Moisturizer', 'Salicylacne-2% Clearing Serum', 'SALICYLIC ACID [VANDF]', 'TRIDERMA Acne Gel Face Wash', 'UNBLEMISH Refining Acne Wash', 'Acne Advanced Clarifying Masque', 'Acne Treatment Maximum Strength', 'all clear exfoliating face wash', 'Anti Acne Clarifying Face Wash', 'Cetaphil Acne Relief Body Wash', 'CLINIQUECLARIFYING MAKEUP', 'Complexion Clear Acne Treatment', 'Corn and Callus Liquid Remover', 'Corn and Callus Remover Liquid', 'DermaD ANTIFUNGAL Therapeutic', 'Equate Corn and Callus Remover', 'FEMA3985', 'GTPL4306', 'Keranique Anti Dandruff Shampoo', 'Kroger Dual Effects Moisturizer', 'Liquid Corn and Callus Remover', 'Meijer Blackhead Clearing Scrub', 'Meoly Liquid Wart Corn Remover', 'Miss Spa Clear Blemish Patches', 'no zit sherlock acneoil control', 'Psoriapalm Non-greasy Psoriasis', 'REFINEComplexion Clearing Pads', 'SGCUT00012', 'SLMD Salicylic Acid Body Wash', 'Soothion Acne Treatment Formula', 'Stridex Conditioning Acne Scrub', 'Stridex XL Face and Body Pads', 'The INKEY List C 50 Serum', 'Yes To Tomatoes Two-Step Nose', 'Better Braids MedicatedMedicated', 'BREAKOUT CLEARING BOOSTER', 'ERADIKATE CLARIFYING ACNE', 'Kenkoderm Psoriasis Moisturizing', 'PediQuick OneStep Wart Removers', 'PUR 4-in-1 Correcting Primer', 'PURE NERIUM ACNE THERAPY', 'Salicylic acid, >=99%, FG', 'Salicylic acid, LR, >=99%', 'SALICYLIC SERUM1 PERCENT', 'Acne Control Clarifying Cleanser', 'Acne Fighting Foundation Caramel', 'Acne Warrior Clearing Astringent', 'Advanced Acne Spot TreatmentCVS', 'Aveeno Clear Complexion Cleanser', 'B-Lucid Targeted Body Acne Gel', 'Clear Future Deep Pore Cleanser', 'Clear Smart Clear Pore Hydrator', 'component of Tinver (Salt/Mix)', 'Dermatouch Acnecare Facial Scrub', 'Dry It Out Acne Spot Treatment', 'Equate Acne Treatment Body Pads', 'EVERY MAN JACK FACE WASH', 'HAIRCARE Physicians Recommended', 'Neutrogena Body Clear Body Wash', 'No7 Laboratories Acne Treatment', 'OXY Cleansing PadsDaily Defense', 'Pacifica Acne Warrior Body Wash', 'Ped X Corn Removers, Medicated', 'Phace Bioactive Clarifying Serum', 'Puriface Hydrogel Cleansing Foam', 'SALICYLIC ACID [WHO-DD]', 'SALICYLIC ACID [WHO-IP]', 'SIMPLY VITAL Acne Face Cream', 'UPCMLD-DP126:001', 'Verrustat Medicated Plantar Pads', 'Acne Cleanser W/ Salicylic Acid', 'Acne Patches with Salicylic Acid', 'all clear face wash acne control', 'Alumier MD Acne Balancing Serum', 'BDBM26193', 'component of Keralyt (Salt/Mix)', 'EXFO TONIC ACNE TREATMENT', 'Family DollarOil Free Acne Wash', 'INNBEAUTY PROJECT Acne Serum', 'Inward Agas ACue Cleansing Foam', 'iShanCare Psoriasis Relief Cream', 'KBio1_000301', 'KBio2_001428', 'KBio2_003996', 'KBio2_006564', 'Pedi-quick Onestep Corn Removers', 'Wart Remover with Salicylic Acid', 'Acne Advanced Clarifying Hydrator', 'AMINO EX HAIR TONIC500mL', 'Asepxia BB Liquid Acne Treatment', 'AVEDA SCALP REMEDY DADRUFF', 'Breakout Clearing All Over Toner', 'Cantu Guava Ginger Anti Dandruff', 'Charcoal Blackhead Clearing Scrub', 'Clear Cell Medicated Acne Masque', 'Clear Future Corrective Treatment', 'Clear Future Mattifying Treatment', 'Clear Skin Days Clarifying Serum', 'Clearasil Ultra Rapid ActionScrub', 'ClearasilUltra Rapid Action Scrub', 'Cvs Fast Clearing Medicated Pads', 'Deep cleansing foaming acne scrub', 'Differin Acne Clearing Body Wash', 'DR. SCALP SPICULE COMPLEX', 'E9A559BE-383B-4F83-BC02-3031D03D558A', 'ERADIKATE ACNE MARK FADING', 'Family Care Ultra Acne Treatment', 'LMNOOP Psoriasis Treatment Cream', 'LOOK AT ME INVISIBLE ACNE', 'Natures Cure Body Acne Treatment', 'NELLY DEVUYST MASK BIOACNE', 'Neutrogena Acne Proofing cleanser', 'Neutrogena Body Clear Body Scrub', 'Oribe Serene Scalp Anti Dandruff', 'Pharmaskincare Acnecare Exfoliator', 'Phisoderm Anti Blemish Body Wash', 'Proactiv Plus Retexturizing Toner', 'SALICYLICUM ACIDUM [HPUS]', 'Seacret Active Clear Facial Wash', 'Shaant Pore Purifying Face Scrub', 'Smart Release Mandelic8 PERCENT', 'Spot Stopper Acne Spot Treatment', 'Xtracare Deep Cleaning Astringent', 'Acne Control Clarifying Body Spry', 'Acne Control Superclean Body Wash', 'ACNE SPOT TREATMENT2% BHA', 'Blemish Bully Acne Spot Treatment', 'Callicide Corn and Callus Remover', 'Clear Proof Blemish Control Toner', 'ClearSkinDays Acne Clearing Drops', 'Differin Acne Clearing Body Scrub', 'Elf Buff Acne Fighting Foundation', 'Elf Sand Acne Fighting Foundation', 'Equate One Step Corn Remover Pad', 'Killa Acne Extra Strength 2 pack', 'NINDS_000301', 'OXY Volcanic Ash Acne Face Wash', 'Ped X Callus Removers, Medicated', 'Proactiv Deep Cleansing Body Wash', 'Super Spot Remover Acne Treatment', 'Ultra Clear Foaming Cleanser Acne', 'Up and UpDual Effects Moisturizer', 'Well At Walgreens Pink Grapefruit', 'Witch Hazel Pore Clarifying Toner', 'Yes To Tomatoes Daily Pore Scrub', 'BioreBlemish Fighting Ice Cleanser', 'Clearasil UltraAcne Clearing Scrub', 'DR.Luke Liquid Wart Remover Mask', 'Family WellnessLiquid Wart Remover', 'frisco CARE Advanced Ear Cleanser', 'HMS2233A10', 'HMS3373M19', 'HMS3885B08', 'Home Health Everclean Antidandruff', 'KUC106694N', 'MSM SCALP ESSENCE SIGNATURE', 'NATURAL PURE BALANCING HAIR', 'NELLY DEVUYST SERUM BIOACNE', 'Peace Out Acne Day and Night Duo', 'PHARMA CLEAR SPOT TREATMENT', 'Salicylic acid, p.a., 99.0%', 'YourGoodSkinActive Treatment Tonic', 'YourGoodSkinRapid Rescue Treatment', 'ACNE SOLUTIONSCLEANSING FOAM', 'Bath And BeautyCharcoal Acne Scrub', 'Benzoic acid, 2-hydroxy- (9CI)', 'CANAFARMA Spot On Acne Treatment', 'caring mill Acne Control Body Wash', 'caring mill One-Step Corn Removers', 'Celladix Acne Control Gel Cleanser', 'Clear Skin Days Spot Eraser Stick', 'Clear Smart Blemish Spot Treatment', 'Clear Smart Clear Complexion Toner', 'DR JOE LAB CLARIFYING TONER', 'Elf Beige Acne Fighting Foundation', 'Glytone Acne Self-Foaming Cleanser', 'Molluscum Contagiosum Treatment Pen', 'Rush Salicylc Acid Complexion Pads', 'Skin Medica Purifying Foaming Wash', 'Smart Release Mandelic11 PERCENT', 'Smooth Frizz Anti-dandruff Shampoo', 'TAKE CONTROL CALMINGCLEANSER', 'Walgreens Medicated Callus Removers', 'BCP09067', 'Clearcalm Non-Drying Acne Treatment', 'ClearskinBlemish Clearing Acne Pads', 'Cover and Conceal Blemish Concealer', 'Curl Moisture Anti-dandruff Shampoo', 'CVS HealthAcne Fighting Moisturizer', 'Damage Repair Anti-dandruff Shampoo', 'Dollar General Acne Spot Medication', 'Good Neighbor Pharmacy Scalp Relief', 'HY-B0167', 'Mizon Acence Blemish Out Pink Spot', 'Neutrogena SkinClearing Mineral-Tan', 'OKAY Blemish Control Apricot Scrub', 'One Step Wart Remover Clear Strips', 'Phisoderm Anti-blemish Gel Cleanser', 'SALICYLIC ACID [GREEN BOOK]', 'Scalp Hydrate Anti-dandruff Shampoo', 'to_000004', 'Yes To Tomatoes Acne Fighting Mist', 'ALMAY CLEAR COMPLEXION MAKEUP', 'Alumier MD Acne Clarifying Cleanser', 'BioreCharcoal Acne Clearing Cleanser', 'BUTT AND THIGHSACNE TREATMENT', 'CLARIFAST One Step Acne Treatment', 'Clearasil UltraAcne Plus Marks Spot', 'ClearasilUltra Acne Plus Marks Pads', 'CVS Health Blackhead Clearing Scrub', 'Dr. Groot Anti-dandruff Scalp Care', 'Lamivudine impurity, salicylic acid-', 'Neutrogena Acne Proofing daily scrub', 'Neutrogena SkinClearing Mineral-Buff', 'Neutrogena SkinClearing Mineral-Nude', 'Oars and Alps Purifying Scalp Scrub', 'OXY Overnight Acne Reducing Patches', 'SIGNATURE CARE ACNE TREATMENT', 'Tox21_113453', 'Tox21_201471', 'Tox21_303109', 'YourGoodSkinBlackhead Clearing Scrub', 'Acne Control Body Hand and Face Bar', 'Almay Clear Complexion Blemish Armor', 'Almay Clear Complexion Liquid Makeup', 'Anti Acne Exfoliating Cleansing Pads', 'AXE Acne Control 2% Salicylic Acid', 'Breakout Clearing Overnight Treatment', 'Carahen scalp revitalizing serum mist', 'Clear Cell Salicylic Clarifying Pads', 'Clear Proof Clarifying Cleansing Gel', 'Clear Smart Charcoal Blackhead Scrub', 'CLIXIT ACNE CONTROL BODY WASH', 'Compound W for Kids One Step Strips', 'Derma Pella Acne Wash for Oily Skin', 'e.l.f Skin Acne-Treating Body Mist', 'Elf Acne Fighting Foundation Caramel', 'Elf Caramel Acne Fighting Foundation', 'Exfoliating and Clarifying Face Wash', 'Good Molecules Acne Foaming Cleanser', 'Hero Pore Release Blackhead Clearing', 'KROGER CLARIFY CARE ACNE WASH', 'Maetria Miracle Recipe PremiumShampoo', 'Maximum Strength Wart Remover Strips', 'Mother Dirt Dailywith Salicylic Acid', 'OxyTotal Care Creamy Facial Cleanser', 'Pedi-Quick One Step Callus Removers', 'Phisoderm Clear Confidence Body Wash', 'Rapid Action Daily Face WashDaylogic', 'Riversol Comprehensive Acne Treatment', 's4539', 'Tiege Hanley Daily Moisturizing Acne', '2-HYDROXYBENZOIC ACID [FHFI]', 'ACNE AND LINE CORRECTING SERUM', 'Acne CleanserAwaken by Quality Choice', 'AF Foam Sensitive Acne Pore Cleanser', 'Almay Clear Complexion Pressed Powder', 'Amazon Basics Acne WashAcne treatment', 'CelestyAcne Series Deep Cleansing Gel', 'Clear Future Intensive Spot Treatment', 'Clear Smart Clarifying Cleansing Foam', 'Clearasil Rapid Rescue Body Treatment', 'Clearasil Ultra Rapid ActionFace Wash', 'ClearasilDaily Clear Hydra-Blast Pads', 'ClearskinProfessional Daily Correcting', 'Deep Relief Acne (Blemish) Treatment', 'Defense Acne Care 2% Salicylic Acid', 'Glovers Medicated Anti-Dandruff Scalp', 'Kleer-plex Advanced Acne Care System', 'Maybelline Dream Pure Bb Beauty Balm', 'Medicated Callus Removers Extra Thick', 'NELLY DEVUYST pH TONER BIOACNE', 'Neutrogena Rapid Clear Treatment Pads', 'PCA SKIN Intensive Clarity Treatment', 'Personal CAREdeep cleaning Astringent', 'Phisoderm Clear Confidence Face Scrub', 'Proactiv Clean Acne Clearing Hydrator', 'Proactiv Extra Strength Formula Toner', 'Quita Callos Corn and Callus Remover', 'RENARDBLANC ACNE CLEANSING BAR', 'Solutions Acne Control Spot Treatment', 'Acne Control Clarifying Cream Cleanser', 'Acne Relief Maximum Strength Spot Gel', 'AKOS000118979', 'CLARIFYBOTANICAL CLARIFYING WASH', 'Clear Skin Days Brightening Peel Pads', 'Clear-N-Smooth Acne-Pimple Medication', 'Clearasil Rapidly Clear Acne Solutions', 'ClearskinBlackhead Eliminating Cleanser', 'Clinique Acne Solutions Cleansing Foam', 'Dr Throwers Oily Skin Facial Cleanser', 'DuSel Psoriasis Dead Sea Salt Therapy', 'Elf Blemish Control Face Primer Clear', 'Elf Clear Blemish Control Face Primer', 'Elf Porcelain Acne Fighting Foundation', 'Full and Strong Anti-dandruff Shampoo', 'glo SKIN BEAUTY Clear Skin Cleanser', 'Glytone Acne Back and Chest Treatment', 'Isomers Clear Skin Acne Treatment Gel', 'mark. save the dayAnti-Acne Concealer', 'MD ACNE Customized Hydrating Cleanser', 'Meijer Foaming CleanserAcne medication', 'Natural Acne Solutions 3 Step Regimen', 'NELLY DEVUYST CLEANSING BIOACNE', 'NELLY DEVUYST PURIFYING BIOACNE', 'One Step Clear Medicated Corn Remover', 'Salicylic acid, BioXtra, >=99.0%', 'Skin Perfecting Acne and Blemish Wash', 'Smooth Frizz Anti-dandruff Conditioner', 'Universal Glow Daily Defense SPF 40', 'Well at Walgreens Spot Acne Treatment', 'Witch Hazel Pore Clarifying Toner8 oz', 'ageLOC LumiSpa Treatment Cleanser Acne', 'ALMAY CLEAR COMPLEXION CONCEALER', 'BioreWitch Hazel Pore Clarifying Toner', 'CCG-212792', 'Clean and Clear Blackhead Eraser Scrub', 'Clear Exfoliating SolutionPaulas Choice', 'Clearasil Ultra Rapid ActionFace Scrub', 'ClearasilUltra Rapid Action Daily Wash', 'Clearskin Pore PenetratingCooling Toner', 'ClearSkinDays Overnight Dual Correcting', 'Compound W One Step Plantar Foot Pads', 'Curl Moisture Anti-dandruff Conditioner', 'CVS Clarifying Body WashAcne Treatment', 'Damage Repair Anti-dandruff Conditioner', 'DB00936', 'DermaD ATOPIC DERMATITIS Therapeutic', 'Isomers Clear Skin Acne Spot Treatment', 'Lqd ACNE BLEMISH TREATMENT control', 'NAS MAX STRENGTH SPOT TREATMENT', 'PB48023', 'Pureskin Liquid Wart Corn Removal Mask', 'Scalp Hydrate Anti-dandruff Conditioner', 'Selsun Blue Naturals Itchy, Dry Scalp', 'So Fresh So Clean Mild Acne Treatment', 'ST. Ives Blemish and Blackhead Facial', 'THE BETTER SKIN CO.ZIT NO MORE', 'Vibrant Color Anti-dandruff Conditioner', 'WELL AT WALGREENSPINK GRAPEFRUIT', 'Yes To Tomatoes Daily Repair Treatment', 'ZITALON Wart Removal Treatment Liquid', 'Acne Defense Spot TreatmentMerle Norman', 'Avalon Organics Antidandruff Conditioner', 'BLEMISH CORRECTING SERUMSENSITIVE', 'Botanic Skincare Acne Defense Treatment', 'Clean and Clear Dual Action Moisturizer', 'Clearasil Daily ClearDaily Facial Scrub', 'ClearasilUltra 5 in 1 Exfoliating Wash', 'ClearasilUltra 5-In-1 Exfoliating Wash', 'ClearskinBlemish Clearing Spot Treatment', 'Dr Throwers Oily Skin Facial Astringent', 'Dr. C. Tuna Acne Pore Purifying Toner', 'ERADIKATE CLARIFYING ACNECLEANSER', 'Grahams Natural Psoriasis and Dermatitis', 'HyVee Blemish Controlling Apricot Scrub', 'IDI1_000301', 'JUMISO No pain No gain AC CURE spot', 'KEEP IT CLEAR ACNE FOAM CLEANSER', 'L BRI Pure n Natural Deep Clean Toner', 'M Skin Care Microneedle Blemish Patches', 'Natural Acne Solutions Clarifying Toner', 'Neutrogena Stubborn Body Acne Treatment', 'PACIFICA ACNE WARRIOR BODY SCRUB', 'ReVive Acne Reparatif AcneTreatment Gel', 'Sensitive Skin Deep Cleaning Astringent', 'SMP2_000145', 'ST. Ives Blemish and Blackhead Control', 'The INKEY List Salicylic Acid Cleanser', 'Yes To Tomatoes Roller Ball Spot Stick', 'ZHANGGUANG 101 HAIR MAX 101B', 'Acne wash facial cleanser pink grapefruit', 'Aveeno clear complexion daily moisturizer', 'Aveeno Clear Complexion Foaming Cleanser', 'BIOTOP PROFESSIONAL 02 Eco Dandruff', 'Clean and Clear Essentials Deep Cleaning', 'ClearasilUltra Acne plus Marks Treatment', 'Clearskin ProfessionalAcne Mark Treatment', 'ClearskinBlemish Clearing Acne Body Wash', 'CVS Health Advanced Acne Spot Treatment', 'Dr. C. Tuna Acne Blemish Control Serum', 'Isomers Clear Skin Acne Treatment Lotion', 'MG217 Psoriasis Therapeutic Conditioner', 'NCGC00159447-01', 'NCGC00159447-02', 'NCGC00159447-04', 'NCGC00159447-06', 'NCGC00257065-01', 'NCGC00259022-01', 'Sea Breeze Actives Clear-pore Astringent', 'Sea Breeze Actives Deep-clean Astringent', 'ACIDUM SALICYLICUM [WHO-IP LATIN]', 'Acne Defense Foaming CleanserMerle Norman', 'Acne Treatment Clear Gel-Maximum Strength', 'ACNE TREATMENT DAILY CLEANSING BAR', 'Apple Cider Vinegar Anti-dandruff Shampoo', 'AVEDA OUTER PEACE ACNE RELIEF PADS', 'Better Braids Medicated Un-BraidMedicated', 'BioreWitch Hazel Pore Clarifying Cleanser', 'Bodewell Psoriasis Scalp Relief Treatment', 'BP-12826', 'Classic Care Apricot ScrubBlemish Control', 'Clearasil UltraRapid Action Seal-to-Clear', 'ClearskinBlemish Clearing Foaming Cleanser', 'Compound W Total Care Wart and Skin Kit', 'Dr.Different Scaling Toner for Oily skin', 'Epielle Exfoliating ScrubExfoliating Scrub', 'EVERY MAN JACK CHARCOAL FACE SCRUB', 'First Aid Beauty FAB Acne Spot Treatment', 'Full and Strong Anti-dandruff Conditioner', 'Garnier Clean Blackhead Eliminating Scrub', 'Gold Bond Ultimate Psoriasis Relief Cream', 'KSC-11-207-4', 'Medicated Gel Cleanser-2% Salicylic Acid', 'Meijer Clarifying Body WashAcne Treatment', 'MU LAB YECO SOLU TION BP Refresh EX', 'Pharmacys Prescription 8 OZ Acne Control', 'Salicylic acid & Sulfur Soap (Salt/Mix)', 'Salicylic acid, ACS reagent, >=99.0%', 'Salicylic acid, plant cell culture tested', 'Salicylic acid, ReagentPlus(R), >=99%', 'Scholls Wellness Company LLCCorn Removers', 'Sebobalance Purifying Sebo-absorbing Mask', 'SkinCeuticals Silymarin CF Acne Treatment', 'So Fresh So Clean Maximum Acne Treatment', 'sugar rush no bullzit acne spot treatment', 'SUPERSMOOTH ACNE CLEAR 5 MIN MASK', 'Terrasil Psoriasis TherapyMaximum Strength', 'TS-03583', 'Visco-gel Medicated Round Callus Removers', 'amazon basics acne blackhead clearing scrub', 'Bleackhead removing Medicated scrubDaylogic', 'CLARIFYING TONER SALICYLIC ACID 1%', 'Clearasil Active Lightweight Face and Body', 'Clearasil Rapid Rescue Deep Treatment Pads', 'Clearasil Rapid Rescue Deep Treatment Wash', 'Clearasil UltraAcne Plus Marks Daily Scrub', 'ClearasilUltra Acne Plus Marks Daily Scrub', 'Clinical Emergency Zit StickAcne Treatment', 'DermarestPsoriasis Medicated Skin Treatment', 'DermazorPsoriasis and Seborrheic Dermatitis', 'Dg Deep Cleaning Astringent Sensitive Skin', 'EVEN BETTER CLINICAL ACNE SOLUTIONS', 'Fresh Detox 2 IN 1 Anti-dandruff Shampoo', 'La Roche Posay Effaclar Medicated Cleanser', 'Miss Spa Banish Microneedle Spot Treatment', 'NELLY DEVUYST MICELLAR FOAM BIOACNE', 'Neutrogena SkinClearing Mineral-Soft Beige', 'Neutrogena Stubborn Blackheads Daily Serum', 'Neutrogena Stubborn Texture Daily Cleanser', 'Nu Skin Clear ActionAcne Medication Toner', 'OFFECTS TE-PADS ACNE PORE TREATMENT', 'OKAY Nourishing Peppermint Scrub and Mask', 'pHisodermCLEAN ANTI-BLEMISH BODY WASH', 'Pink Grapefruit Foaming Acne Scrubdaylogic', 'PsoriasinTherapeutic Shampoo and Body Wash', 'Rite Aid Acne Pads, Daily Cleansing Pads', 'Salicylic Acid 1.0 mg/ml in Acetonitrile', 'SBI-0051510.P003', 'SO TOTALLY CLEAN DEEP PORE CLEANSER', 'TULA acne clearing and tone correcting gel', 'Up and UpBlemish Controlling Apricot Scrub', 'Witch Hazel Moisture Anti-Dandruff Shampoo', 'Yes To Tomatoes Acne Control Gel Cleanser', 'Yes To Tomatoes Detoxifying Spot Treatment', '111MedCo 2% Salicylic Acid Cleansing Bar', 'Apple Cider Vinegar Anti-dandruff Leave-In', 'Apple Cider Vinegar Anti-dandruff Pre-Wash', 'As I AmDry and Itchy Scalp Care Treatment', 'BACK-UP PLAN ACNE-CONTROL BODY MIST', 'BELEI OILFREE FACIAL CLEANSING WIPES', 'CANAFARMA Spot On Acne Treatment Cleanser', 'Clarity Clear Skin EssentialsAcne treatment', 'Clearasil Rapid Rescue Deep Treatment Scrub', 'Clearasil Ultra Rapid ActionDaily Face Wash', 'ClearasilUltra Rapid Action Daily Face Wash', 'ClearskinClear Emergency Intensive Treatment', 'CLENZIDERM PORE THERAPYACNE TREATMENT', 'DermarestPsoriasis Medicated Scalp Treatment', 'Dial Acne Control Deep Cleansing Body Wash', 'Dial Acne Control Deep Cleansing Face Wash', 'Dr Young AC CONTROL U line Clearing Mist', 'First Aid Beauty Anti-Dandruff Scalp Serum', 'Keep the Peace Acne-Calming Cream Cleanser', 'mark. back up planAnti-Acne Back Treatment', 'Neutrogena SkinClearing Mineral-Honey Beige', 'no zit sherlock acnepurifying cleanser toner', 'Soft Services CLEARING Mist Breakout Tonic', 'TRIDERMA PSORIASIS CONTROL BODY WASH', 'WALGREENS ALL PURPOSE PSORIASIS WASH', 'Walgreens Foaming Acne ScrubPink Grapefruit', 'Yes To Tomatoes Acne Clearing Facial Toner', 'ACTIV O2 ACNE TREATMENT CLEANSING BAR', 'Aveeno Clear Complexion Daily Cleansing Pads', 'CARIBBEAN BEAUTY-SCALP TREATMENT MASK', 'Charcoal Acne ScrubHelp clear acne blemishes', 'Clarity Clear Skin EssentialsFoaming Cleanser', 'Clear Skin Days Clarifying Cleanser and Mask', 'Clearasil Gentle Prevention Daily Clean Pads', 'Clearasil Gentle Prevention Daily Clean Wash', 'Clearasil UltraAcne plus Marks Wash and Mask', 'Clearasil UltraOn-The-Go Rapid Action Wipes', 'Clearskin Blemish ClearingOvernight Treatment', 'Clearskin Pore PenetratingBlack Mineral Mask', 'Clearskin ProfessionalClear Pore Thermal Mask', 'CLENZIDERM DAILY CARE FOAMING CLEANSER', 'Dr. C. Tuna Acne Clear Complexion Cleanser', 'Dr. Groot Anti-dandruff Scalp Care 2 in 1', 'Equate 2% Salicylic acid Acne treatment pad', 'FT-0645123', 'FT-0674502', 'FT-0674503', 'H0206', 'H1342', 'Neutrogena Blackhead Eliminating Daily Scrub', 'Neutrogena Rapid Clear Acne Eliminating Spot', 'Neutrogena SkinClearing Mineral-Classic Ivory', 'Neutrogena SkinClearing Mineral-Natural Beige', 'Neutrogena SkinClearing Mineral-Natural Ivory', 'NEXT CELL MEDICALACNE CLEANSING WIPES', 'NS00010274', 'Proactiv Plus Complexion Perfecting Hydrator', 'Salicylic acid, tested according to Ph.Eur.', 'SkinCeuticals Clarifying Exfoliating Cleanser', 'TREAT SO DEEP ACNE-FIGHTING TREATMENT', 'WALGREENS APRICOT SCRUB ACNE TREATMENT', 'Acne Control Rapid Relief Acne Spot Treatment', 'Acne Relief Retinol Treatment and Moisturizer', 'Apple Cider Vinegar Anti-dandruff Conditioner', 'Blistex Stridex Spot and T-zone Acne Cleargel', 'Clean and Clear Advantage Acne Spot Treatment', 'Clearasil Daily ClearOil-Free Daily Face Wash', 'clearskinclear emergency instant spot treatment', 'Compound WMaximum Strength Fast Acting Liquid', 'Compound WMaximum Strength One Step Invisible', 'Dr Young AC CONTROL AC Out Spot stop Serum', 'Dr. Sheffield Psoriasis Medicated Moisturizer', 'EN300-16723', 'ERADIKATE SALICYLIC ACID ACNE TREATMENT', 'La Prairie SwitzerlandCellular Blemish Control', 'Maximum Strength One Step Wart Remover Strips', 'Meijer Blackhead Clearing ScrubAcne medication', 'Neutrogena All In 1 Acne Control Daily Scrub', 'Nutricentials Here You Glow Exfoliating Toner', 'Ped X Callus Removers, Extra Thick Medicated', 'Pore Release 2 Salicylic Acid Acne Treatment', 'REPIEL SMART FOOT PEELING PERFECT CARE', 'Salicylic acid, SAJ first grade, >=99.0%', 'Skinlycious Clear Skin Essentials Starter kit', 'Two Step Jelly Mask-Brightening and Nutrition', 'Yes To Tomatoes Acne Fighting Spot Treatment', 'Yes To Tomatoes Detoxifying Charcoal Cleanser', 'Yes To Tomatoes Detoxifying Charcoal Mud Mask', '365 Anti Dandruff Shampoo Conditioner 2 in 1', 'Acne Control Outsmart Acne Clarifying Treatment', 'C00805', 'Cetaphil Gentle Clear Clarifying Acne Cleanser', 'Cetaphil Gentle Clear Triple-Action Acne Serum', 'Clean and Clear Essentials Deep Cleansing Toner', 'Clear Proof Pore Purifying SerumAcne Medication', 'Clearasil Daily ClearDaily Pore Cleansing Pads', 'Clearskin Blackhead EliminatingDaily Astringent', 'Clearskin ProfessionalDeep Pore Cleansing Scrub', 'ClearskinBlackhead Eliminating Daily Astringent', 'Cover FX Mattifying Primer Plus Acne Treatment', 'CVS Clarifying Acne Body Wash-Pink Grapefruit', 'CVS PHARMACYCLEAR SKIN DAILY MOISTURIZER', 'D00097', 'D70842', 'Extra Thick Callus Removers with Salicylic Acid', 'I DEW CARE FIX MY ZIT ACNE GELTREATMENT', 'mark. Help WantedAnti-Acne Exfoliating Cleanser', 'no zit sherlock acnespot treatmentspot treatment', 'Perricone Acne Relief Gentle Exfoliating Toner', 'Phisoderm Clear Confidence Daily Gel Face Wash', 'Salicylic acid, Vetec(TM) reagent grade, 98%', 'THE BETTER SKIN CO.ZIT NO MORE KLEANSE', 'Witch Hazel Moisture Anti-Dandruff Conditioner', 'AB00489876_15', 'ACNE SOLUTIONSSPOT HEALING ACNE MEDICATION', 'Antibacterial Medicated Toner-2% Salicylic Acid', 'BENZOIC ACID,2-HYDROXY   SALICYLIC ACID', 'BOTANIC HEAL boH Acne Sensitive Fo am Cleanser', 'CelestyACNE series CLARIFYING TREATMENT PADS', 'Cetaphil Gentle Clear Mattifying Acne Moisturizer', 'Clarity Clear Skin EssentialsAcne Spot Treatment', 'Clear Proof Blemish Control TonerAcne Medication', 'Clearasil Stubborn Acne Control 5in1 Daily Pads', 'clearskinclear emergency intensive cream cleanser', 'DAILY CARE FOAMING CLEANSERACNE TREATMENT', 'mark.Get Treatment Anti-Acne Overnight Treatment', 'Neutrogena Body Clear Body Wash Pink Grapefruit', 'Neutrogena deep clean purifying cooling gel scrub', 'Neutrogena SkinClearing Mineral Powder-honey 85', 'pHisodermCLEAN ANTI-BLEMISH FACIAL CLEANSER', 'Pimple Correct 2% Salicylic Acid Acne Treatment', 'Premier Solutions Liquid Corn and Callus Remover', 'RAF Five-After Hours Salicylic Acid Moisturizing', 'RAF Five-Wash Away Salicylic Acid Gel Cleanser', 'Salicylic acid, puriss. p.a., >=99.0% (T)', 'SCRUB SO CLEAN ACNE-FIGHTING SUPER SCRUB', 'TRIDERMA Psoriasis Control Face and Body Cream', 'TULA Skincare Keep it Clear Acne Foam Cleanser', 'VANIBISS BUTT and THIGHS Acne Treatment Cream', 'Yes To Tomatoes Acne Fighting Scrub and Cleanser', 'Acne Control Superclean Body WashAHA BHA Formula', 'ACNE RELIEF CALMING TREATMENT AND HYDRATOR', 'ACNE solutionsCLEANSING BAR FOR FACE AND BODY', 'Alumier MD HydraSmooth Non-Comedogenic Moisturizer', 'BANSBAO SKIN BRIGHTENING AND SPOTS-REMOVING', 'CelestyOil Control Series Mattifying Foam Cleanser', 'Clean and Clear Advantage Acne Control Moisturizer', 'Clean and Clear Essentials Deep CleaningAstringent', 'CLEAR IMPROVEMENT PORE CLEARING MOISTURIZER', 'Clearasil Stubborn Acne Control 5in1 Weekly Scrub', 'ClearskinBlackhead Eliminating Deep Treatment Mask', 'CVS Health Blackhead Clearing ScrubAcne Medication', 'DAILY CLEANSERSALICYLIC ACID ACNE TREATMENT', 'Dr. Joe lab ACNE CONTROL CLARIFYING CLEANSER', 'Maximum Strength Wart Remover With Salicylic Acid', 'Mediceuticals X-DermaDry Scalp and Hair Treatment', 'MULTI-ACTION CLEAR-ACNE CLEARING TREATMENT', 'Neutrogena Scalp Therapy Anti-Dandruff Itchy Scalp', 'NeutrogenaSkin Clearing Blemish Concealer-Buff 09', 'NeutrogenaSkin Clearing Blemish Concealer-Deep 20', 'NeutrogenaSkin Clearing Blemish Concealer-Fair 05', 'NeutrogenaSkin Clearing Blemish Concealer-Light 10', 'Nu SkinClear Action Acne Medication Day Treatment', 'OxyDetox Care Invisible Healing Treatment Patches', 'Q193572', 'Scholls Wellness Company LLCDuragel Callus Remover', 'THE INKEY LIST SUCCINIC ACID ACNE TREATMENT', 'Vichy Laboratoires Normaderm Daily Gentle Cleanser', 'WALGREENS DAILY REPAIR PSORIASIS MOISTURIZER', 'WALGREENS FOAMING BODY WASH ACNE TREATMENT', 'Yes To Tomatoes Detoxifying Charcoal Sleeping Mask', 'Almay Clear Complexion Liquid Makeup for Oily Skin', 'AMBI Even and Clear Exfoliating Wash Acne Treatment', 'Avene Cleanance Acne Medicated Clearing Gel Cleanser', 'CARBASALATE CALCIUM IMPURITY C [EP IMPURITY]', 'Clarisonic Pore and Blemish Cleanser Acne Treatment', 'Clean and Clear acne triple clear exfoliating scrub', 'Clear Proof Clarifying Cleansing GelAcne Medication', 'Clearasil Active Deep Cleansing Face and Body Wash', 'Clearasil Stubborn Acne Plus Marks One Minute Mask', 'component of Solarcaine first aid spray (Salt/Mix)', 'Foaming acne scrubFor a cleaner, Clearer Complexion', 'Home Health Psoriasis Medicated Scalp and Body Wash', 'J-509667', 'Kiehls Since 1851 Blue Herbal Acne Spot Treatment', 'NELLY DEVUYST SALICYLIC ACID COMPLEX BIOACNE', 'Neutrogena Rapid Clear 2 In 1 Fight and Fade Toner', 'Neutrogena Scalp Therapy Anti-Dandruff Daily Control', 'NeutrogenaSkin Clearing Blemish Concealer-Medium 15', 'Nu Skin Clear ActionAcne Medication Foaming Cleanser', 'Nu Skin Clear ActionAcne Medication Night Treatment', 'OXYGENETIX OXYGENATING FOUNDATIONACNE CONTROL', 'Peach and Lily Peaches Slices Acne Exfoliating toner', 'Scholls Wellness Company LLCDURAGEL CORN REMOVER', 'Scholls Wellness Company LLCOne Step Corn Removers', 'SIGNATURE CARE BLEMISH AND BLACKHEAD CONTROL', 'Soothion Psoriasis and Seborrheic Dermatitis Formula', 'St. IvesBlemish and Blackhead Control Apricot Scrub', 'TULA Skincare Breakout Breakthrough Acne Toner Pads', 'Almay Clear Complexion Blemish Healing Spot Concealer', 'Apple Cider Vinegar Itch Relief Anti-Dandruff Shampoo', 'Awaken By Quality Choice Ultra Clean Daily Face Wash', 'Better Braids Medicated Leave in ConditionerMedicated', 'Clarity Clear Skin EssentialsDeep-Cleaning Astringent', 'Clearasil Stubborn Acne Control 5in1 Exfoliating Wash', 'Clearasil Stubborn Acne Control 5in1 One Minute Mask', 'First Aid Beauty FAB Pharma BHA Acne Spot Treatment', 'First Aid Beauty FAB Pharma White Clay Acne Treatment', 'Hairitage Power Punch Anti-Dandruff Pre-Wash Booster', 'MARK. BLEMISH BANISHERAnti-Acne Body Treatment Pads', 'NATUROPATHICA CHILL CHOCOLATE VINE DETOX TONIC', 'Neutrogena Scalp Therapy Anti-Dandruff Extra Strength', 'Neutrogena Stubborn Body Acne Cleanser and Exfoliator', 'Nu Skin Clear Action Acne Medication Night Treatment', 'PATCHOLOGY BREAKOUT BOX 3-IN-1 ACNE TREATMENT', 'Peach and Lily Peaches Slices Acne Clarifying Cleanser', 'Perricone Acne Relief Calming and Soothing Clay Mask', 'Personal Care Sensitive Skin Deep Cleaning Astringent', 'Replenix Acne Solutions Gly-Sal 2-2 Foaming Cleanser', 'Rosemary and Salicylic Acid Acne Clearing Moisturizer', 'Scholls Wellness Company LLCClear Away Wart Removers', 'SHISEIDO WASO KOSHIRICE ACNE CALMING TREATMENT', 'Skinceuticals Blemish Plus Age Defense Acne Treatment', 'SkinCeuticals Silymarin CF Acne Treatment Antioxidant', 'SOME BY MI AHA BHA PHA 30 DAYS MIRACLE TONER', 'SOME BY MI CHARCOAL BHA PORE CLAY BUBBLE MASK', 'SUNDAY RILEY ultra-clarifying ACNE TREATMENT FACE', 'UNBLEMISH Regimen for Acne, Blemishes and Breakouts', 'Vibrant Color with Rose Essence Anti-dandruff Shampoo', 'Vichy Laboratoires Normaderm Acne Control Moisturizer', 'Yes To Booty-Ful Paper Mask-detoxified plus acne-free', '2% Salicylic Acid Suitable for Oily or Acne-Prone Skin', 'bareMinerals Blemish Remedy Acne Clearing Treatment Serum', 'Bareminerals Blemish Remedy Acne Treatment Gelee Cleanser', 'Blue Herbal Spot Treatment Salicylic Acid Acne Treatment', 'CeraVe Developed with Dermatologists Psoriasis Cleanser', 'Clearasil Daily ClearOil-Free Daily Face Wash Sensitive', 'CLEARSKIN PROFESSIONALINVISIBLE BLEMISH TREATMENT', 'clearskinblemish clearing 2-in-1 treatment and hydrator', 'component of Fostex medicated bar and cream (Salt/Mix)', 'F2191-0216', 'GNC PET WELLNESS ULTRA MEDICATED ANTI-SEBORRHEIC', 'I DEW CARE CLEAN ZIT AWAY ACNE FOAMING CLEANSER', 'ID Anti-Acne Toner Clarifying Face Plus Body Treatment', 'Image Skincare Clear Cell Clarifying Acne Spot Treatment', 'Kiehls Since 1851 Blue Herbal Acne Cleanser Treatment', 'Lancell Huitomo Hair Loss Prevention Hair Growing Tonic', 'MeijerOil Free Acne Wash Pink Grapefruit Foaming Scrub', 'Pimple Potion Retinal Plus Salicylic Acid Acne Treatment', 'RAF Five-Spot On Salicylic Acid Roll-On Acne Treatment', 'Specific Beauty Clarifying Wash Acne Treatment Cleanser', 'TARGET UP AND UP FOAMING BODY WASH ACNE TREATMENT', 'Vichy Laboratoires Normaderm Phytoaction Deep Cleansing', 'Well at Walgreens Blemish and Blackhead Control Apricot', 'Apple Cider Vinegar Itch Relief Anti-Dandruff Conditioner', 'Artistry Studio Done With Zit Acne Treatment Clearing Gel', 'Aveeno Positively Radiant Clear Complexion Daily Moisturizer', 'Aveeno Positively Radiant Clear Complexion Foaming Cleanser', 'bareMinerals Blemish Rescue Skin-Clearing Loose Foundation', 'CeraVe Developed with Dermatologists Acne Control Cleanser', 'CeraVe Developed with Dermatologists Psoriasis Moisturizing', 'CLENZIDERM DAILY CARE FOAMING CLEANSERACNE TREATMENT', 'CVS Clarifying Acne Body Wash-Pink GrapefruitAcne Treatment', 'DL-LYSINE ACETYLSALICYLATE IMPURITY A [EP IMPURITY]', 'FYENACEL CALMING SHOOTER CELLANDIR HAIR LOSS-Shampoo', 'Harmon Face Values Blemishes and Blackheads Apricot Scrub', 'Men plus Care Advanced Acne Clear Face plus Body Cleanser', 'MILANI ERASE BASE BLEMISH CONTROL PRIMER Salicylic Acid', 'OXYADVANCED CARE 3 in 1 RETEXTURIZING CLEANSING PADS', 'OXYADVANCED CARE MAXIMUM STRENGTH 3-in-1 ACNE PADS', 'PRICKLY PEAR and SALICYLIC ACID ACNE CLEARING TONIC', 'RAF Five-Clear the Way Salicylic Acid Acne Treatment Pads', 'Salicylic acid, certified reference material, TraceCERT(R)', 'Scholls Wellness Company LLCLiquid Corn and Callus Remover', 'SOME BY MI AHA BHA PHA 30 DAYS MIRACLE SERUM LIGHT', 'Vibrant Color with Rose Essence Anti-dandruff Conditioner', 'Vichy Laboratoires Normaderm Acne Control Daily Moisturizer', 'Vichy Laboratoires Normaderm BHA Exfoliating Acne Treatment', 'VMV HYPOALLERGENICS ID SKIN-BUFFING CLEANSING SCRUB', 'ACNE solutions liquid MAKEUPSALICYLIC ACID ACNE TREATMENT', 'ARTISTRY STUDiO Rose All Day Anti Acne Toner Pore Refresher', 'CelestyHyperpigmentation Series Ultra Brightening Gel Cleanser', 'Clean and Clear Essentials Deep Cleansing TonerSensitive Skin', 'clear days aheadfast-acting salicylic acid acne spot treatment', 'clear days aheadoil-free salicylic acid acne treatment cleanser', 'Dr. Joe lab ACNE CONTROL CLARIFYING CLEANSERDR JOE LAB', 'Equate Beauty Quick Action Pads Salicylic Acid Acne Treatment', 'Inixial Perfection PURITY Salicylic Acid 0.5% Acne Treatment', 'LA Roche Posay Laboratoire Dermatologique Effaclar Clarifying', 'LEROSETT High-Content Organic Acne TreatmentBotanically Based', 'Neutrogena Scalp Therapy Anti-Dandruff Scalp Build-Up Control', 'Salicylic acid, British Pharmacopoeia (BP) Reference Standard', 'Salicylic acid, European Pharmacopoeia (EP) Reference Standard', 'Scholls Wellness Company LLCDS EXTRA THICK CALLUS REMOVER', 'Ultra CC Radiant Foundation Broad Spectrum SPF 17 Warm-Medium', 'Vichy Laboratoires Normaderm Phytoaction Daily Deep Cleansing', 'Acne Free BLACKHEAD REMOVING SCRUB 2 Salicylic Acid with Charcoal', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFair 1C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationLight 2W', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium 3C', 'blackhead solutions self-heating blackhead extractor acne medication', 'CeraVe Developed with Dermatologists Acne Control Acne Treatment', 'clear days aheadovernight repair salicylic acid acne treatment pads', 'Higher Education Rush Clear Complexion Wipes With 2% Salicylic Acid', 'Hill Country Essentials Apricot Scrub Blemish and Blackhead Control', 'Inixial Perfection STOP BLEMISHES Salicylic Acid 2% Acne Treatment', 'Maximum Strength One Step Wart Remover Strips with Salicylic Acid', 'MULTI-ACTION CLEAR-ACNE CLEARING TREATMENT2% SALICYLIC ACID', 'NATUROPATHICA CHLOROPHYLL AND SALICYLIC ACID SPOT TREATMENT', 'Salicylic acid, United States Pharmacopeia (USP) Reference Standard', 'SKIN PHARMACY ADVANCED ACNE THERAPY CLARIFYING DAILY CLEANSER', 'SKIN PHARMACY ADVANCED ACNE THERAPY OVERNIGHT SALICYLIC ACID', 'SKIN PHARMACY ADVANCED ACNE THERAPY PORE REFINING FACIAL MASK', 'SKINPHARMACY ADVANCED ACNE THERAPY OVERNIGHT SALICYLIC ACID', 'SKINPHARMACY ADVANCED ACNE THERAPY PORE REFINING FACIAL MASK', 'Vichy Laboratoires Normaderm BHA Exfoliating Serum Acne Treatment', 'Vichy Laboratoires Normaderm Phytoaction Acne Control Moisturizer', 'Vitale Sensitive Scalp 12 In 1 Instant Relief Anti Dandruff Spray', 'ZO Skin Health Skin Normalizing System with Rozatrol Booster Serum', 'ACNE SOLUTIONS CLEARING CONCEALERACNE MEDICATION ALL SKIN TYPES', 'AcneFree Dermatology Inspired Care Blackhead Removing Scrub Acne Treatment', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationDeepest Deep 6C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFair Ivory 1N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFairly Light 1 NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationGolden Nude 3.5NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Beige 2.5N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Dark 5CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Tan 3.5CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Ivory 2N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Medium 3N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Tan 4N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationSoft Medium 2CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationTan Nude 3.5W', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationWarm Deep 5.5N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationWarm Tan 4.5CN', 'blackhead solutions 7 day deep pore cleanse and scrub acne medication', 'clear days aheadoil-free salicylic acid acne treatment and moisturizer', 'Inixial Perfection MATT BALANCING CARE Salicylic Acid 2% Acne Treatment', 'IT Cosmetics Bye Bye Breakout Concentrated Derma Serum Acne Treatment', 'LA Roche Posay Laboratorie Dermatologique Effaclar Medicated Cleanser', 'PATCHOLOGY THE BLEMISH BUSTER BREAKOUT BOX 3-IN-1 ACNE TREATMENT', 'SOME BY MI AHA BHA PHA REAL CICA 92% COOL CALMING SOOTHING gel', 'TULA Skincare Breakout Breakthrough Acne Clarifying Toner Pads Refill', 'Vichy Laboratoires Normaderm Phytoaction Acne Control Daily Moisturizer', 'Walgreens Dandruff Itchy Dry Scalp Defense Plus Vitamins and Botanicals', 'ZO SKIN HEALTH OFFECTS CORRECT and CONCEAL ACNE TREATMENT (LIGHT)', 'ZO SKIN HEALTH OFFECTS CORRECT and CONCEAL ACNE TREATMENT (MEDIUM)', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFairly Medium 1.5C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationGolden Beige 2.5NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Deep 5.5NW', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER', 'InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10', 'Kerastase Paris K Symbiose Scalp Renewal Micro Exfoliating Scrub Antidandruff Treatment', 'Kerastase Paris K Symbiose Serum Nuit Antipelliculaire Intensif Antidandruff Treatment', 'Kiehls Since 1851 Dermatologist Solutions Breakout Control Acne Treatment Facial', 'Kiehls Since 1851 Dermatologist Solutions Expertly Clear Acne Treating and Preventing', 'La Roche Posay Laboratoire Dermatologique Effaclar AntiAcne Pore Refining Acne Treatment', 'La Roche Posay Laboratoire Dermatologique Effaclar Pore Refining Acne Treatment', 'Leader Therapeutic DandruffAnti-Dandruff, anti-seborrheic dematitis and anti-psoriasis', 'NATUROPATHICA COLLOIDAL SILVER AND SALICYLIC ACID ACNE CLEARING CLEANSER', 'Salicylic acid, 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material', 'Salicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Spa Cology Skin Clearing Body Wash Salicylic Acid Acne Treatment Pink Grapefruit', 'Walgreens Dandruff Itchy Dry Scalp Defense Plus Vitamins and BotanicalsAnti-dandruff', 'ZO Skin Health Skin Normalizing System Therapeutic Treatment for red, sensitized skin', '8052-31-1', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER01 ivory', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER10 walnut', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER11 coffee', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER12 cocoa', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER13 fudge', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER2 linen', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER2.5 bisque', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER4 sand', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER5 beige', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER6 Honey', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER7 olive', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER8 amber', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER9 almond', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER9.5 chai', 'Serious Skincare Continuously Clear Acne Medication For Problematic skin Dry Lo Pro All-Over Treatment', 'Benzoic acid, 2-hydroxy-, ion(1-)', 'ortho-salicylic acid', 'Natural Salicylic Acid', '2-Hydroxybenzoic Acid, Natural', 'STK258681', '54-21-7', 'Sodium Salicylate', 'Sodium 2-hydroxybenzoate', 'Enterosalicyl', 'Kerasalicyl', 'Alysine', 'Salsonin', 'Clin', 'Benzoic acid, 2-hydroxy-, monosodium salt', 'Enterosalil', 'Entrosalyl', 'Glutosalyl', 'Magsalyl', 'Aroall', 'Kerosal', 'Nadisal', 'Salisod', 'Idocyl novum', 'Neo-salicyl', 'Natrum salicylicum', 'Monosodium salicylate', 'Salicylic acid sodium salt', 'Diuretin', 'Parbocyl-rev', 'sodium;2-hydroxybenzoate', 'salicylate sodium', 'Salicylic acid, sodium salt', 'Sodium o-hydroxybenzoate', 'salicylic acid sodium', 'WIQ1H85SYP', 'o-Hydroxybenzoic acid, sodium salt', 'CHEBI:9180', 'DTXSID5021708', 'NSC-202167', '90218-97-6', 'Benzoic acid, 2-hydroxy-, monosodium salt, coupled with 4-amino-1-naphthalenesulfonic acid and diazotized 2-(4-aminophenyl)-1H-benzimidazol-5-amine, sodium salt', 'Salicylic acid sodium salt;2-Hydroxybenzoic acid sodium salt', 'Natrium salicylat [German]', 'CCRIS 6715', 'EINECS 200-198-0', 'UNII-WIQ1H85SYP', 'NSC 202167', 'Sodium salicylate [USP:JAN]', 'Natrii salicylas', 'MFCD00002440', 'sodium;2-carboxyphenolate', 'Sodium salicylate, 99%', 'Spectrum2_001945', 'Spectrum3_000900', 'Spectrum4_000995', 'Spectrum5_001120', 'EC 200-198-0', 'SCHEMBL4603', 'KBioGR_001429', '90218-94-3', 'SPECTRUM1500533', 'SPBio_002009', 'CHEMBL447868', 'DTXCID701708', 'SODIUM SALICYLATE [JAN]', 'Sodium salicylate (JP17/USP)', 'SODIUM SALICYLATE [INCI]', 'HY-B0167A', 'KBio3_001820', 'NATRUM SALICYLICUM [HPUS]', 'SODIUM SALICYLATE [VANDF]', 'SODIUM SALICYLATE [MART.]', 'HMS1920P16', 'HMS2092G17', 'SALICYLATE SODIUM [WHO-DD]', 'SODIUM SALICYLATE [USP-RS]', 'SODIUM SALICYLATE [WHO-IP]', 'Sodium salicylate, p.a., 99.5%', 'Tox21_200411', '2-Hydroxy Benzoic acid, sodium salt', 'CCG-39474', 'AKOS003051698', 'AKOS005766021', 'CS-2008', 'CAS-54-21-7', 'NATRII SALICYLAS [WHO-IP LATIN]', 'SALICYLIC ACID SODIUM SALT [MI]', 'SODIUM SALICYLATE [EP MONOGRAPH]', 'NCGC00094780-01', 'NCGC00094780-02', 'NCGC00257965-01', 'SODIUM SALICYLATE [USP MONOGRAPH]', 'DB-052516', 'FT-0631235', 'C07587', 'D00566', 'D83111', 'Sodium salicylate, ReagentPlus(R), >=99.5%', 'Sodium salicylate, SAJ first grade, >=99.5%', 'Sodium salicylate, tested according to Ph.Eur.', 'Sodium salicylate, SAJ special grade, >=99.5%', '2,4-DIMETHOXYPHENYLBORONICACID,PINACOLESTER', 'Q414547', 'Sodium salicylate, Vetec(TM) reagent grade, 99%', 'Sodium salicylate, meets USP testing specifications', 'Sodium salicylate, puriss. p.a., >=99.5% (NT)', 'Sodium salicylate, European Pharmacopoeia (EP) Reference Standard', 'Sodium salicylate, United States Pharmacopeia (USP) Reference Standard', 'Benzoic acid,2-hydroxy-,monosodium salt,coupled with 4-amino-5-hydroxy-2,7-naphthalenedisulfonic acid,diazotized 2-(4-aminophenyl)-1H-benzimidazol-5-amine and diazotized 4-nitrobenzenamine,sodium', 'Salicylic acid (sodium salt); 2-Hydroxybenzoic acid (sodium salt)', 'salicylic acid', 'Sodium Salicylate', '54-21-7']"	138.031694	0.5732799999999998	negative	mcebio	pluskal_mce_1D1_F20_id
PHNZIIMWDVXPGG-UHFFFAOYSA-N	PHNZIIMWDVXPGG	CCN1CCC(n2cc(CNc3cc4c(Nc5cc(Cl)c(F)cc5)c(C#N)cnc4c(Cl)c3)nn2)CC1	CCN1CCC(n2cc(CNc3cc4c(Nc5cc(Cl)c(F)cc5)c(C#N)cnc4c(Cl)c3)nn2)CC1	Cot inhibitor-2	['Cot inhibitor-2', '915363-56-3', 'Wyeth Cot Inhibitor 2', '8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[[[1-(1-ethyl-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methyl]amino]-3-Quinolinecarbonitrile', 'KIN001-266', '8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]methylamino]quinoline-3-carbonitrile', 'cot-inhibitor-2', 'CHEMBL527026', 'SCHEMBL4962096', 'BDBM29923', 'CHEBI:91415', 'DTXSID50657644', 'PHNZIIMWDVXPGG-UHFFFAOYSA-N', 'GLXC-26687', 'HMS3295K05', 'EX-A6263', 'MFCD13184702', 'AKOS027326464', 'NCGC00273985-02', 'NCGC00273985-03', 'NCGC00273985-04', 'HY-32018', 'MS-29942', 'FT-0759876', 'F82196', 'substituted 6-aminoquinoline-3-carbonitrile, 34', 'BRD-K49468759-001-01-8', 'Q27163268', '8-Chloro-4-(3-chloro-4-fluoroanilino)-6-({[1-(1-ethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amino)quinoline-3-carbonitrile', '8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethyl-4-piperidinyl)-4-triazolyl]methylamino]-3-quinolinecarbonitrile', '8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-({[1-(1-ethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amino)quinoline-3-carbonitrile', '3-Quinolinecarbonitrile, 8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[[[1-(1-ethyl-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methyl]amino]-', 'DB-015004', 'Cot inhibitor-2', 'Cot inhibitor-2', '915363-56-3']	538.156326	4.476710000000003	both	mcebio	pluskal_mce_1D1_F20_id
FUIYMYNYUHVDPT-UHFFFAOYSA-N	FUIYMYNYUHVDPT	CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1	CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1	701232-20-4	['701232-20-4', 'T863', 'DGAT-1 inhibitor', 'DGAT-3', 'trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid', '701234-65-3', 'OF68Z8HK6V', 'T-863', 'cis-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid', 'trans-4-(4-(4-amino-7,7-dimethyl-7h-pyrimido(4,5-b)(1,4)oxazin-6-yl)phenyl)cyclohexaneacetic acid', '2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid', '{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid', 'Cyclohexaneacetic acid, 4-(4-(4-amino-7,7-dimethyl-7H-pyrimido(4,5-b)(1,4)oxazin-6-yl)phenyl)-, trans-', 'trans-2-(4-(4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl)cyclohexyl)acetic acid', 'UNII-OF68Z8HK6V', 'CHEMBL473967', 'GTPL7828', 'SCHEMBL2501908', 'SCHEMBL2501911', 'SCHEMBL14463646', 'SCHEMBL14463688', 'SCHEMBL16624993', 'BDBM27947', 'DTXSID50432079', 'T863 (DGAT-3)', 'BDB23220', 'EX-A6144', 'AKOS022179821', 'AKOS032947278', 'CS-0300', 'NCGC00378678-01', 'BS-17483', 'HY-32219', 'T863, >=98% (HPLC)', 'FT-0763494', 'pyrimido[4,5-b][1,4]oxazine derivative, 2', 'D82322', 'A918019', 'J-525016', 'Q27088917', '{4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid', '2-((1r,4r)-4-(4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl)cyclohexyl)acetic acid', '2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)cyclohexyl]acetic acid', 'WS0', 'DGAT-1 inhibitor;T 863;T-863', '701236-77-3', 'DA-03439', '701232-20-4', 'T863', '701232-20-4']	394.200491	2.766050000000001	both	mcebio	pluskal_mce_1D1_F20_id
CNBGNNVCVSKAQZ-UHFFFAOYSA-N	CNBGNNVCVSKAQZ	CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12	CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12	BENZYDAMINE	['BENZYDAMINE', '642-72-8', 'Benzidamine', 'Benzindamine', 'Benzydaminum', 'Bencidamina', 'Apo-Benzydamine', '3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine', '1-Benzyl-3-(3-(dimethylamino)propoxy)-1H-indazole', 'Benzydamine (INN)', '1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole', '1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-', '1H-Indazole, 1-benzyl-3-(3-(dimethylamino)propoxy)-', '4O21U048EF', 'Benzidamina', 'Benzidamina [DCIT]', 'BENZYDAMINE [INN]', '1-Propanamine, N,N-dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-', 'Benzydamine [INN:BAN]', 'Benzydaminum [INN-Latin]', 'Bencidamina [INN-Spanish]', 'benzydamide', 'Apo-Benzydamine (TN)', 'NCGC00016397-01', 'CAS-132-69-4', 'EINECS 211-388-8', 'C 1523', 'BRN 0896536', 'UNII-4O21U048EF', '{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine', 'SR-01000799149', 'BENZYDAMINE [MI]', 'Prestwick0_000297', 'Prestwick1_000297', 'Prestwick2_000297', 'Prestwick3_000297', 'SCHEMBL26172', 'BENZYDAMINE [WHO-DD]', 'BSPBio_000234', '5-23-11-00248 (Beilstein Handbook Reference)', 'CHEMBL12610', 'SPBio_002453', 'BPBio1_000258', 'DTXSID7047859', 'CHEBI:94563', 'HMS2090P22', 'BDBM50103598', 'AKOS005530662', 'DB09084', 'SB16913', 'NCGC00016397-02', 'NCGC00016397-07', 'AC-15604', 'TS-09888', 'SBI-0206866.P001', 'FT-0740906', 'NS00009149', 'D07516', '1benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole', 'EN300-12576563', 'Q793143', 'SR-01000799149-2', 'BRD-K28542495-001-01-4', 'BRD-K28542495-003-03-6', 'BRD-K28542495-003-07-7', '1-BENZYL-1H-INDAZOL-3-YL 3-(DIMETHYLAMINO)PROPYL ETHER', '2-{[(2-Methoxyethyl)amino]-carbonyl}cyclohexanecarboxylicacid', '3-(1-benzyl-1H-indazol-3-yloxy)-N,N-dimethylpropan-1-amine', '3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-aminie', 'N,N-dimethyl-3-[[1-(phenylmethyl)-3-indazolyl]oxy]-1-propanamine', 'N-(3-[(1-Benzyl-1H-indazol-3-yl)oxy]propyl)-N,N-dimethylamine #', 'N,N-DIMETHYL-3-((1-(PHENYLMETHYL)-1H-INDAZOL-3-YL)OXY)-1-PROPANAMINE', '3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-amine', 'BBL009932', 'STK711092', '132-69-4', 'Benzydamine (hydrochloride)', 'Benzydamine hydrochloride', 'Benzydamine HCl', 'Benzidamine hydrochloride', 'Benzindamine hydrochloride', 'Tantum', 'AF-864', 'NSC-759276', '132-69-4 (HCl)', 'K2GI407R4Q', 'Benalgin', 'DTXSID1045293', '{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine hydrochloride', '3-((1-Benzyl-1H-indazol-3-yl)oxy)-N,N-dimethylpropan-1-amine hydrochloride', '1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-, monohydrochloride', 'Benzidan', 'Benzyrin', 'Difflam', 'Dorinamin', 'Enzamin', 'Epirotin', 'Flogaton', 'Imotryl', 'Oxinazin', 'Ririlim', 'Riripen', 'Salyzoron', 'Tamas', 'Verax', '1-Benzyl-3-(3-(dimethylamino)propoxy)-1H-indazole hydrochloride', '1-benzyl-3-(3-[dimethylamino]propoxy)-1h-indazole hydrochloride', '1-Benzyl-3-(3-(dimethylamino)propoxy)-1H-indazole monohydrochloride', 'DTXCID9025293', '1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole Hydrochloride', '3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride', 'SMR000544402', 'EINECS 205-076-0', 'AF 864', 'af864', 'Benzydamine hydrochloride [USAN:JAN]', 'UNII-K2GI407R4Q', '1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole monohydrochloride', 'Benzydamine, HCl', '3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-amine hydrochloride', 'Prestwick_403', 'Tantum (TN)', '1-Benzyl-3-gamma-dimethylaminopropoxy-1H-indazole hydrochloride', '1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-, hydrochloride', 'SCHEMBL42644', 'BENZYDAMINEHYDROCHLORIDE', 'MLS001216204', 'MLS001306431', 'MLS001333107', 'MLS001333108', 'MLS002222210', 'Not available;Benzydamine HCl', 'Benzydamine-[d6] Hydrochloride', 'CHEMBL1528134', 'CHEBI:31266', 'HMS1568L16', 'Pharmakon1600-01505975', 'ALBB-027259', 'BCP12133', 'Tox21_110420', 'HY-30235A', 'MFCD00078957', 'NSC759276', 's4165', 'Benzydamine hydrochloride (JAN/USAN)', 'BENZYDAMINE HYDROCHLORIDE [MI]', '1H-Indazole, 1-benzyl-3-(3-(dimethylamino)propoxy)-, monohydrochloride', '3-((1-Benzyl-1H-indazol-3-yl)oxy)-N,N-dimethylpropylamine monohydrochloride', 'AKOS015994635', 'Tox21_110420_1', 'AC-6791', 'BENZYDAMINE HYDROCHLORIDE [JAN]', 'CCG-213582', 'CS-4463', 'HS-1002', 'NSC 759276', 'BENZYDAMINE HYDROCHLORIDE [USAN]', 'BENZYDAMINE HYDROCHLORIDE [MART.]', 'NCGC00016397-04', 'BENZYDAMINE HYDROCHLORIDE [WHO-DD]', '1-Benzyl-3-Hydroxy-1H-IndazoleSodiumSalt', 'B3751', 'FT-0662621', 'SW196646-3', 'Benzydamine hydrochloride, analytical standard', 'A14562', 'BENZYDAMINE HYDROCHLORIDE [EP MONOGRAPH]', 'D01410', 'H10439', 'A854848', 'J-006209', 'SR-01000799149-4', 'Q27281858', '1-BENZYL-3-(3-(DIMETHYLAMINO) PROPOXY)-1H INDOZALE HYDROCHLORIDE', '3-(1-benzyl-1H-indazol-3-yloxy)-N,N-dimethylpropan-1-amine hydrochloride', 'BENZYDAMINE', 'Benzydamine (hydrochloride)', '132-69-4']	309.184112	2.4695599999999995	positive	mcebio	pluskal_mce_1D1_F20_id
YKPUWZUDDOIDPM-VURMDHGXSA-N	YKPUWZUDDOIDPM	COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1	COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1	Zucapsaicin	['Zucapsaicin', '25775-90-0', 'cis-Capsaicin', 'Civamide', '(Z)-Capsaicin', '(Z)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'Civanex', '(Z)-8-Methyl-N-vanillyl-6-nonenamide', '(Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '(6Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '15OX67P384', '6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (Z)-', 'BRN 4261852', 'Zucapsaicin [USAN:INN]', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6Z)-', 'SMR000449294', 'SR-01000597644', 'Zuacta', 'TNP00277', 'MFCD00209942', 'UNII-15OX67P384', 'CAS-404-86-4', 'Tocris-0462', 'Tocris-0463', 'CPD000449294', '6-Noneamide, 8-methyl-N-vanillyl-, (Z)-', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide (Z)-', 'ZUCAPSAICIN [INN]', 'Zucapsaicin (USAN/INN)', 'ZUCAPSAICIN [USAN]', 'SCHEMBL41210', 'ZUCAPSAICIN [WHO-DD]', 'MLS000758306', 'MLS001423959', 'CHEMBL313971', 'GTPL11576', 'CHEBI:135952', 'DTXSID101014453', 'HMS2051O07', 'HMS2235O20', 'HY-B1583', 'BDBM50519720', 's6409', 'AKOS015851907', 'CCG-100774', 'DB09120', 'NC00024', 'NG-0020', 'NCGC00016441-01', 'NCGC00016441-02', 'NCGC00016441-03', 'NCGC00017337-01', 'NCGC00024601-01', 'NCGC00024601-02', 'AC-31789', 'CS-0013480', 'NS00069888', 'D06388', 'EN300-7406722', 'Q8074969', 'SR-01000597644-1', 'SR-01000597644-2', 'Zucapsaicin; Civamide; cis-Capsaicin', 'Zucapsaicin', '(Z)-Capsaicin', '25775-90-0']	305.199094	2.8100700000000005	positive	mcebio	pluskal_mce_1D1_F20_id
NSAPKWCAASCLFN-UHFFFAOYSA-L	NSAPKWCAASCLFN	O=C(O)c1cc(O)c2c(c1)O[Bi]O2	O=C(O)c1cc(O)c2c(c1)O[Bi]O2	99-26-3	"['99-26-3', 'Bismuth subgallate', 'Bismuthsubgallate', 'Wismutgallathydroxid', 'Gallic acid bismuth basic salt', 'bismuth gallate', 'Dermatol puder', '2,7-dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid', 'DTXSID3046588', 'basic bismuth 3,4,5-trihydroxybenzoate', 'NCGC00166280-01', '2,7-dihydroxybenzo[d][1,3,2]dioxabismole-5-carboxylic acid', 'Bismuth subgallas', 'Bismutum subgallicum', 'Wismutgallat, basisches', 'Caswell No. 098B', 'Dermatol', 'Bismuth(III) gallate basic hydrate', 'EINECS 202-742-2', 'UNII-YIW503MI7V', 'EPA Pesticide Chemical Code 098601', 'bismuth-subgallate', 'Dermatol (TN)', 'Bismuth subgallate [USAN:USP:JAN]', 'basisches Wismutgallat', '1,3,2-Benzodioxabismole-5-carboxylic acid, 2,7-dihydroxy-', 'Bismuth 3,4,5-trihydroxybenzoate, basic', ""Dihydroxy(3,4,5-trihydroxybenzoato-O')bismuth"", 'SCHEMBL7892', ""Bismuth, dihydroxy(3,4,5-trihydroxybenzoato-O')-"", 'DTXCID1026588', 'Bismuth subgallate (JP17/USP)', 'CHEBI:31292', 'BISMUTH(III) GALLATE, BASIC', 'HY-B1560', 'Tox21_112388', 'MFCD00044980', 'DB13909', 'CAS-99-26-3', 'NCGC00166280-02', 'CS-0013442', 'D01398', 'E75771', 'EN300-8687037', '2,7-dihydroxy-2H-benzo[d]1,3-dioxa-2-bismacyclopentane-5-carboxylic acid', '99-26-3', 'Bismuth subgallate', '99-26-3']"	376.986272	0.3958	missing	mcebio	pluskal_mce_1D1_F21_id
VDANGULDQQJODZ-UHFFFAOYSA-N	VDANGULDQQJODZ	CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1	CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1	CHLOROPROCAINE	['CHLOROPROCAINE', 'Chloroprocain', '2-Chloroprocaine', '133-16-4', 'Chlorprocaine', 'Halestyn', 'Piocaine', '2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate', 'Chlor-procaine', 'Chloroprocainum', 'Chlorprocainum', 'Cloroprocaina', 'Chloroprocaine [INN]', 'Nesacaine', '2-Diethylaminoethyl 4-amino-2-chloro-benzoate', 'Chloroprocainum [INN-Latin]', 'Cloroprocaina [INN-Spanish]', 'Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester', 'HSDB 3301', 'UNII-5YVB0POT2H', '5YVB0POT2H', '2-(Diethylaminoethyl)-4-amino-2-chlorobenzoate', 'BRN 2808071', 'CHEBI:3636', 'Chloroprocaine (INN)', '4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester', 'DTXSID8022799', '4-14-00-01273 (Beilstein Handbook Reference)', 'Chloroprocainum (INN-Latin)', 'Cloroprocaina (INN-Spanish)', '2-diethylaminoethyl 4-amino-2-chlorobenzoate', 'NESCAINE', 'CHLOROPROCAINE [MI]', 'SCHEMBL6676', 'CHLOROPROCAINE [HSDB]', 'CHLOROPROCAINE [VANDF]', 'DTXCID902799', 'GTPL7145', 'CHLOROPROCAINE [WHO-DD]', 'CHEMBL1179047', 'HY-B1604A', 'N01BA04', 'VDANGULDQQJODZ-UHFFFAOYSA-N', 'AKOS010575135', 'DB01161', 'NCGC00183273-04', 'CS-0013537', 'FT-0713386', 'NS00001214', 'C07877', 'D07678', 'EN300-1590375', 'SR-01000944416', 'Q2964133', 'SR-01000944416-1', 'Z802864938', '3858-89-7', 'Chloroprocaine (hydrochloride)', 'Chloroprocaine hydrochloride', 'Chloroprocaine Hcl', '2-Chloroprocaine hydrochloride', 'CHEBI:3637', '2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride', 'DTXSID6048595', '2-Chloroprocaine;Halestyn; Piocaine', '2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride', '2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate monohydrochloride', '2-Diethylaminoethyl 4-amino-2-chlorobenzoate hydrochloride', 'LT7Z1YW11H', 'Chloroprocaine hydrochloride (USP)', '4-Amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester hydrochloride', 'Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester, monohydrochloride', 'NCGC00183273-01', 'Clorotekal (TN)', 'Nesacaine (TN)', 'CLOROTEKAL', 'IHEEZO', 'chloroprocainhydrochlorid', 'Chloroprocainehydrochloride', 'CHEMBL944', 'CHLORPROCAINE CHLORIDE', 'SCHEMBL24096', 'DTXCID6028521', 'HY-B1604', 'Tox21_112925', 's4284', 'CCG-267543', 'CHLOROPROCAINE HYDROCHLORIDE [MI]', '1ST10138', 'MS-24448', 'CAS-3858-89-7', 'CHLOROPROCAINE HYDROCHLORIDE [MART.]', 'CHLOROPROCAINE HYDROCHLORIDE [VANDF]', 'CHLOROPROCAINE HYDROCHLORIDE [USP-RS]', 'CHLOROPROCAINE HYDROCHLORIDE [WHO-DD]', 'CS-0013536', 'SW220257-1', 'A14260', 'D00732', 'EN300-1606288', 'A912305', 'CHLOROPROCAINE HYDROCHLORIDE [ORANGE BOOK]', 'CHLOROPROCAINE HYDROCHLORIDE [USP MONOGRAPH]', 'W-106476', 'Q27068150', '2-(DIETHYLAMINO)ETHYL 4-AMINO-2-CHLOROBENZOATE HCL', 'Benzoic acid,4-amino-2-chloro-,2-(diethylamino)ethyl ester', '[2-(4-Amino-2-chloro-benzoyloxy)-ethyl]-diethyl-ammonium; chloride', '4-amino-2-chlorobenzoicacid2-(diethylamino)ethylesterhydrochloride', 'BENZOIC ACID,4-AMINO-2-CHLORO-, 2-(DIETHYLAMINO)ETHYL ESTER', '2-Chloroprocaine (hydrochloride)', 'CHLOROPROCAINE', 'Chloroprocaine (hydrochloride)', '3858-89-7']	270.113506	1.98548	positive	mcebio	pluskal_mce_1D1_F21_id
CJAVTWRYCDNHSM-UHFFFAOYSA-N	CJAVTWRYCDNHSM	CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1	CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1	benfluorex	['benfluorex', '23602-78-0', 'Benfluramate', 'Mediator', 'Minolip', 'N-(2-Benzoyloxyethyl)norfenfluramine', 'Mediaxal', 'JP 992', '403FO0NQG3', 'NSC-757396', '2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate', 'Benfluorexum', '2-((1-(3-(trifluoromethyl)phenyl)propan-2-yl)amino)ethyl benzoate', 'Benfluorexum [INN-Latin]', 'Ethanol, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-, benzoate', 'Ethanol, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-, benzoate(ester)', 'SE 780', 'SMR000857234', '2-((alpha-Methyl-m-(trifluoromethyl)phenethyl)amino)ethanol benzoate (ester)', 'EINECS 245-777-9', 'BRN 4152887', 'UNII-403FO0NQG3', 'Benflurorex', 'Benfluorex [INN:BAN:DCF]', 'Mediaxal (TN)', 'Spectrum_000272', 'BENFLUOREX [MI]', '2-(alpha-Methyl-m-trifluoromethylphenethylamino)ethanol benzoate', 'Benfluorex (INN/BAN)', 'BENFLUOREX [INN]', 'Prestwick0_000367', 'Prestwick1_000367', 'Prestwick2_000367', 'Prestwick3_000367', 'Spectrum2_001217', 'Spectrum3_001383', 'Spectrum4_000806', 'Spectrum5_001421', 'N-(2-Hydroxyethyl)-alpha-methyl-m-trifluoromethylphenethylamine benzoate', 'Phenethylamine, N-(2-hydroxyethyl)-alpha-methyl-m-trifluoromethyl-, benzoate', 'BENFLUOREX [WHO-DD]', 'BENFLUOREXHYDROCHLORIDE', 'BSPBio_000493', 'BSPBio_002966', 'KBioGR_001291', 'KBioSS_000752', 'MLS001333109', 'MLS001333110', 'DivK1c_000033', 'SCHEMBL163648', 'SPBio_001034', 'SPBio_002414', 'BPBio1_000543', 'CHEMBL400599', 'DTXSID5048471', 'CHEBI:93826', 'HY-B1058A', 'KBio1_000033', 'KBio2_000752', 'KBio2_003320', 'KBio2_005888', 'KBio3_002186', 'NINDS_000033', 'HMS2230N21', 'HMS3373E17', 'HMS3713I15', '2-({1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}amino)ethyl benzoate', 'JP-992', 'SE-780', 'AKOS024319409', 'ETHANOL, 2-(alpha-METHYL-m-TRIFLUOROMETHYLPHENETHYLAMINO)-, BENZOATE', 'CCG-220367', 'DB09022', 'NSC 757396', 'IDI1_000033', 'NCGC00178369-01', 'NCGC00178369-02', 'SBI-0051587.P002', 'AB00053576', 'CS-0013373', 'NS00009247', 'S-780', 'D07192', 'AB00053576_13', 'Q421695', 'BRD-A22305049-003-05-2', 'BRD-A22305049-003-08-6', '2-(.alpha.-Methyl-m-trifluoromethylphenethylamino)ethanol benzoate', '2-((1-Methyl-2-[3-(trifluoromethyl)phenyl]ethyl)amino)ethyl benzoate #', 'benzoic acid 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl ester', 'Ethanol, 2-(.alpha.-methyl-m-trifluoromethylphenethylamino)-, benzoate', 'N-(2-Hydroxyethyl)-.alpha.-methyl-m-trifluoromethylphenethylamine benzoate', '2-[[.alpha.-Methyl-m-(trifluoromethyl)phenethyl]amino]ethanol benzoate (ester)', 'Phenethylamine, N-(2-hydroxyethyl)-.alpha.-methyl-m-trifluoromethyl-, benzoate', '23642-66-2', 'Benfluorex (hydrochloride)', 'Benfluorex hydrochloride', 'Benfluorex HCl', 'Lipophoral', 'Balans', '2-((1-(3-(Trifluoromethyl)phenyl)propan-2-yl)amino)ethyl benzoate hydrochloride', 'JP-992 (hydrochloride)', 'DTXSID8045854', 'X7O165XZ00', 'NCGC00094832-01', '2-(-Methyl-3-(trifluoromethyl)phenethylamino)ethyl benzoate hydrochloride', '2-{(1-METHYL-2-[3-(TRIFLUOROMETHYL)PHENYL]ETHYL}AMINO)ETHYL BENZOATE HYDROCHLORIDE', 'DTXCID6025854', '2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride', '2-((1-Methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl benzoate hydrochloride', '2-[[1-Methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate hydrochloride', 'Ethanol, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-, 1-benzoate, hydrochloride (1:1)', 'SR-01000838831', 'EINECS 245-801-8', 'UNII-X7O165XZ00', '2-((1-Methyl-2-[3-(Trifluoromethyl)Phenyl]Ethyl)Amino)Ethyl Benzoate Hydrochloride', 'Mediator (TN)', 'ETHANOL, 2-((1-METHYL-2-(3-(TRIFLUOROMETHYL)PHENYL)ETHYL)AMINO)-, 1-BENZOATE, HYDROCHLORIDE (1:1)', 'Prestwick_911', 'EINECS 245-020-2', '2-(alpha-Methyl-3-(trifluoromethyl)phenylethylamino)ethyl benzoat', 'CAS-23642-66-2', 'MLS002153789', 'SCHEMBL467300', 'SPECTRUM1500669', 'CHEMBL1412305', 'HMS1569I15', 'HMS1921A14', 'Pharmakon1600-01500669', 'AMY33324', 'HY-B1058', 'Tox21_111343', 'BENFLUOREX HYDROCHLORIDE [MI]', 'CCG-39155', 'MFCD00058493', 'NSC757396', 'AKOS015994754', 'Tox21_111343_1', 'CS-4580', 'SS-4205', '(1)-2-((1-Methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl benzoate hydrochloride', 'BENFLUOREX HYDROCHLORIDE [MART.]', 'Ethanol, 2-((alpha-methyl-m-(trifluoromethyl)phenethyl)amino)-, benzoate (ester), HCl', 'BENFLUOREX HYDROCHLORIDE [WHO-DD]', 'NCGC00094832-02', 'NCGC00178369-05', 'Ethanol, 2-((1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)-, benzoate (ester), hydrochloride', 'SMR001233170', 'DB-046210', 'Benfluorex hydrochloride, analytical standard', 'FT-0602882', 'BENFLUOREX HYDROCHLORIDE [EP IMPURITY]', 'D07508', 'D86322', 'SR-01000838831-3', 'SR-01000838831-4', 'W-110575', 'Q27293648', '2-({1-[3-(Trifluoromethyl)phenyl]prop-2-yl}amino)ethylbenzoate hydrochloride', '2-(1-(3-(trifluoromethyl)phenyl)propan-2-ylamino)ethyl benzoate hydrochloride', '2-(alpha-Methyl-3-(trifluoromethyl)phenylethylamino)ethyl benzoate hydrochloride', '2-{(1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}amino)ethylbenzoate hydrochloride', 'benfluorex', 'Benfluorex (hydrochloride)', '23642-66-2']	351.144614	3.9188700000000014	positive	mcebio	pluskal_mce_1D1_F21_id
CHADEQDQBURGHL-UHFFFAOYSA-N	CHADEQDQBURGHL	CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3ccccc31)c1c(cc(OC(C)=O)cc1)O2	CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3ccccc31)c1c(cc(OC(C)=O)cc1)O2	Fluorescein diacetate	"['Fluorescein diacetate', '596-09-8', 'Diacetylfluorescein', '3,6-Diacetoxyfluoran', 'di-O-Acetylfluorescein', ""3',6'-Diacetylfluorescein"", ""Fluorescein 3',6'-diacetate"", 'Fluorescein, diacetate', 'NSC-4726', 'NSC-667259', 'MLS000722997', 'MFCD-5062', ""(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate"", ""3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diyl diacetate"", 'YL39R93PRE', 'SMR000236387', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(acetyloxy)-"", 'NSC4726', 'MFCD00005062', 'NSC667259', '3,6-Diacetoxyfluoran;Di-O-acetylfluorescein', ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-bis(acetyloxy)-"", 'SR-01000081566', 'FLUORESCEINDIACETATE', 'UNII-YL39R93PRE', 'Cellstain-FDA', ""Fluorescein diacetate; Diacetylfluorescein; 3',6'-Bis(acetyloxy)spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one"", 'NSC 4726', 'EINECS 209-877-6', 'Diacetil-Fluoresceina', 'Diacetyl-Fluoresceine', 'NSC 667259', '3,6- Diacetoxyfluoran', ""3', 6'-Diacetylfluorescein"", 'cid_65047', 'REGID_for_CID_65047', 'SCHEMBL1028369', 'CHEMBL1492044', 'DTXSID4060490', 'BDBM47591', 'CHADEQDQBURGHL-UHFFFAOYSA-', 'Diacetylfluorescein Assay Standard', 'HMS2554L19', 'HY-D0719', 'DIACETYLFLUORESCEIN [USP-RS]', ""3',6'-Bis(acetyloxy)spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one"", 'AKOS003621743', 'CS-3540', 'NCGC00246611-01', 'AS-57532', 'F0240', 'FT-0626452', 'NS00004810', 'D90648', 'F-2950', 'A832383', 'Fluorescein diacetate, used as cell viability stain', ""Spiro[isobenzofuran-1(3H), 3',6'-bis(acetyloxy)-"", 'SR-01000081566-1', 'SR-01000081566-3', 'SR-01000081566-4', 'BRD-K51725900-001-03-0', 'Q27294565', 'F0827-0140', 'Diacetylfluorescein, British Pharmacopoeia (BP) Reference Standard', 'Diacetylfluorescein, European Pharmacopoeia (EP) Reference Standard', ""(6''-acetyloxy-3-oxospiro[2-benzofuran-1,9''-xanthene]-3''-yl) acetate"", ""(6'-acetoxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3'-yl) acetate"", ""3-Oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3',6'-diyl diacetate"", ""6'-(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl acetate"", 'Diacetylfluorescein, United States Pharmacopeia (USP) Reference Standard', ""(6''-acetyloxy-3-oxidanylidene-spiro[2-benzofuran-1,9''-xanthene]-3''-yl) ethanoate"", ""(6'-acetoxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3'-yl) acetate;Fluorescein Diacetate"", ""{Spiro[isobenzofuran-1(3H),} {9'-[9H]xanthen]-3-one,} 3',6'-bis(acetyloxy)-"", ""acetic acid (6''-acetoxy-3-keto-spiro[phthalan-1,9''-xanthene]-3''-yl) ester"", ""acetic acid (6''-acetyloxy-3-oxo-3''-spiro[isobenzofuran-1,9''-xanthene]yl) ester"", 'InChI=1/C24H16O7/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24/h3-12H,1-2H3', 'DB-053425', '3,6-Diacetoxyfluoran; Di-O-acetylfluorescein', 'Fluorescein diacetate', 'Fluorescein Diacetate', '596-09-8']"	416.089603	2.03672	positive	mcebio	pluskal_mce_1D1_F21_id
VOFUROIFQGPCGE-UHFFFAOYSA-N	VOFUROIFQGPCGE	CCN(CC)c1cc2c(cc1)nc1-c(cc(=O)c3ccccc13)o2	CCN(CC)c1cc2c(cc1)nc1-c(cc(=O)c3ccccc13)o2	Nile red	"['Nile red', '7385-67-3', '9-(diethylamino)-5H-benzo[a]phenoxazin-5-one', 'Nile Blue A Oxazone', '9-(diethylamino)benzo[a]phenoxazin-5-one', 'Phenoxazone 9', 'C20H18N2O2', 'Nile Blue A oxazone;Phenoxazone 9', 'MFCD00011639', 'MLS001164197', 'CHEBI:52169', '9-(Diethylamino)-5H-benzo(a)phenoxazin-5-one', '5H-Benzo[a]phenoxazin-5-one,9-(diethylamino)-', 'P476F1L81G', '5H-Benzo[a]phenoxazin-5-one, 9-(diethylamino)-', '8-(diethylamino)-12H-10-oxa-5-azatetraphen-12-one', 'SMR000539567', '5H-Benzo(a)phenoxazin-5-one, 9-(diethylamino)-', 'UNII-P476F1L81G', 'nile-red', 'EINECS 230-966-0', 'Nile Red, for microscopy', 'NILE RED [MI]', 'Nile Red, Technical grade', 'MolMap_000038', 'SCHEMBL49047', 'cid_65182', 'CHEMBL144472', 'DTXSID7064653', 'BDBM61121', 'Cl-870', 'Phenoxazone 9Nile Blue A oxazone', 'HMS2875F16', 'HY-D0718', 'HB0810', 's6818', 'AKOS001482999', '9-diethylaminobenzo[a]phenoxazin-5-one', 'CCG-103008', 'CS-3527', 'NCGC00246279-01', '9-(diethylamino)-5-benzo[a]phenoxazinone', 'AS-64478', 'SY012988', 'EU-0033288', 'N0659', 'NS00037565', '9-(Diethylamino)benzo(a)phenoxazin-5(5H)-one', 'A51161', 'A866013', 'Q910572', 'SR-01000388229', 'SR-01000388229-1', 'W-203683', 'Nile Red, BioReagent, suitable for fluorescence, >=98.0% (HPLC)', '9-(diethylamino)-5H-benzo[a]phenoxazin-5-one and 9-(diethylamino)benzo[a]phenoxazin-5-one', ""N,N'-Dicyclohexylcarbodiimide, ChemDose(TM) tablets, Loading: 0.15mmol per tablet"", 'STL326408', 'Nile Blue A oxazone; Phenoxazone 9', 'Nile red', 'Nile Red', '7385-67-3']"	318.136828	3.574620000000002	positive	mcebio	pluskal_mce_1D1_F21_id
FOSUVSBKUIWVKI-UHFFFAOYSA-N	FOSUVSBKUIWVKI	O=C1c2ncccc2-c2c1nccc2	O=C1c2ncccc2-c2c1nccc2	1,8-Diazafluoren-9-one	"['1,8-Diazafluoren-9-one', '54078-29-4', '1,8-Diazafluoran-9-one', ""9h-cyclopenta[1,2-b:4,3-b']dipyridin-9-one"", 'DFO', '9H-1,8-Diazafluoren-9-one', '1,8-Diazafluorenone', 'V3B9KD3X5K', '6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one', ""9H-Pyrido[3',2':3,4]cyclopenta[1,2-b]pyridin-9-one"", '9H-Cyclopenta(1,2-b:4,3-b)dipyridin-9-one', '1,8-diaza-9-fluorenone', '1.8-diazafluoren-9-one', 'UNII-V3B9KD3X5K', 'Oprea1_197624', 'SCHEMBL730769', 'FOSUVSBKUIWVKI-UHFFFAOYSA-', 'DTXSID10352406', 'FOSUVSBKUIWVKI-UHFFFAOYSA-N', 'AMY22016', 'HY-D0903', 'CCG-51844', 'MFCD00082335', 's6849', 'AKOS005067599', 'CS-7828', 'AC-24652', 'AS-15405', ""Cyclopenta[1,2-b:4,3-b']dipyridin-9-one"", 'FT-0640218', 'C15953', 'A856268', 'Q846399', 'J-200347', 'SR-01000641120-1', '9H-1,8-Diazafluoren-9-one9H-1,8-Diazafluoren-9-one', 'InChI=1/C11H6N2O/c14-11-9-7(3-1-5-12-9)8-4-2-6-13-10(8)11/h1-6H', 'STL512995', 'DB-052472', '6,10-diazatricyclo[7.4.0.0^{2,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one', '1,8-Diazafluoren-9-one', 'DFO', '54078-29-4']"	182.048013	1.1985599999999998	positive	mcebio	pluskal_mce_1D1_F21_id
GKLGUKVTTNJEBK-UHFFFAOYSA-N	GKLGUKVTTNJEBK	CCCCCCN1C(=CC=Cc2[n+](CCCCCC)c3ccccc3o2)Oc2ccccc21	CCCCCCN1C(=CC=Cc2[n+](CCCCCC)c3ccccc3o2)Oc2ccccc21	SCHEMBL179816	"['SCHEMBL179816', '3-Hexyl-2-[3-(3-hexylbenzoxazol-2(3H)-ylidene)-1-propenyl]benzoxazol-3-ium', '53213-82-4', ""3,3'-Dihexyloxacarbocyanine iodide"", 'DiOC6', ""3,3'-Di-n-hexyloxacarbocyanine iodide, 98%"", 'DiOC6(3) iodide', 'Dioc6(3)', 'NL6XJC6U28', 'DiOC6,3 iodide', 'MFCD00011954', ""3,3'-DIHEXYLOXACARBOCYANINEIODIDE"", 'NK-2280', 'HY-D0084', 'AKOS000814264', 'CS-8079', 'D-273', 'J-100127', 'Q5270002', '3-HEXYL-2-(3-(3-HEXYLBENZO(D)OXAZOL-2(3H)-YLIDENE)PROP-1-EN-1-YL)-3H-BENZO(D)OXAZOL-1-IUM IODIDE', 'SCHEMBL179816', ""3,3'-Dihexyloxacarbocyanine iodide"", '53213-82-4']"	445.284955	6.308350000000008	positive	mcebio	pluskal_mce_1D1_F21_id
HFGSQOYIOKBQOW-ZSDYHTTISA-N	HFGSQOYIOKBQOW	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	Corosolic acid	['Corosolic acid', '4547-24-4', 'Glucosol', 'Corsolic acid', 'Colosolic acid', 'Colosic acid', '2alpha-Hydroxyursolic acid', '2-alpha-Hydroxyursolic acid', 'Corosolic-acid', 'UNII-AMX2I57A98', 'AMX2I57A98', 'CHEMBL391533', 'CHEBI:67895', 'DTXSID70904142', '(2alpha,3beta)-2,3-Dihydroxyurs-12-en-28-oic acid', 'COROSOLIC ACID (USP-RS)', 'COROSOLIC ACID [USP-RS]', '2alpha-hydroxyursoloic acid', 'Colosolic acid; Corsolic acid; Glucosol', '2a-hydroxyursolic acid', 'MLS000563488', 'SCHEMBL335528', 'HFGSQOYIOKBQOW-ZSDYHTTISA-N', 'Ursolic acid (2-alpha-hydroxy-)', 'DTXCID501332027', 'Urs-12-en-28-oic acid, 2,3-dihydroxy-, (2alpha,3beta)-', 'Corosolic acid, analytical standard', 'HY-N0280', 'BDBM50222205', 'MFCD06794973', 's9041', '2-.ALPHA.-HYDROXYURSOLIC ACID', 'AKOS032948365', 'CCG-269470', 'CS-3798', 'NCGC00247602-01', '(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid', 'AC-33935', 'BS-42423', 'SMR000232346', 'BENZYL5-AMINOPYRAZOLE-4-CARBOXYLATE', '2alpha,3beta-dihydroxyurs-12-en-28-oic acid', '(2a,3b)-2,3-dihydroxy-urs-12-en-28-oic acid', 'COROSOLIC ACID (CONSTITUENT OF BANABA LEAF)', 'Q-100487', 'Q5172335', '2alpha,2beta-dihydroxy-18beta-ursan-12-ene-28-oic acid', 'COROSOLIC ACID (CONSTITUENT OF BANABA LEAF) [DSC]', 'Corosolic acid from Lagerstroemia speciosa, >=98% (HPLC)', 'Corosolic acid, United States Pharmacopeia (USP) Reference Standard', 'URS-12-EN-28-OIC ACID, 2,3-DIHYDROXY-, (2.ALPHA.,3.BETA.)-', '(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', '(2|a,3|a)-2,3-Dihydroxy-urs-12-en-28-oic acid', 'Corosolic acid', 'Corosolic acid', '4547-24-4']	472.35526	6.060300000000009	missing	mcebio	pluskal_mce_1D1_F21_id
AYWNHWGQTMCQIV-PENCHUSISA-N	AYWNHWGQTMCQIV	CC(=O)OC1C(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)OCC(O)C1O	CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O	Astragaloside II	['Astragaloside II', '84676-89-1', 'Astrasieversianin VIII', 'NSC-641295', '0K5J34DHEN', 'CHEBI:91026', 'AstragalosideII', '[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate', '91739-01-4', '(3beta,6alpha,9beta,16beta,20R,24S)-3-((2-O-acetyl-beta-D-xylopyranosyl)oxy)-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside', '(3beta,6alpha,9beta,16beta,20R,24S)-3-[(2-O-acetyl-beta-D-xylopyranosyl)oxy]-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside', 'Astragaloside II (constituent of astragalus) [DSC]', 'CHEMBL3392006', 'DTXSID001316608', 'HY-N0433', 'MFCD12546127', 's9390', 'Astragaloside II, >=92% (HPLC)', 'AKOS030526182', 'CS-3712', 'NCGC00532425-01', 'AC-34277', 'AS-56724', '1ST169063', 'Astragaloside II (constituent of astragalus)', 'C17798', 'Q-100852', 'Q27163026', '(3beta,6alpha,16beta,20R,24S)-3-[(2-O-Acetyl-beta-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside', 'beta-D-Glucopyranoside, (3beta,6alpha,16beta,20R,24S)-3-[(2-O-acetyl-beta-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl-', 'Astragaloside II', 'Astragaloside II', '84676-89-1']	826.471472	1.2949000000000035	both	mcebio	pluskal_mce_1D1_F21_id
LKMNXYDUQXAUCZ-UHFFFAOYSA-N	LKMNXYDUQXAUCZ	COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1	COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1	Sinensetin	"['Sinensetin', '2306-27-6', 'Pedalitin permethyl ether', ""5,6,7,3',4'-Pentamethoxyflavone"", '2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one', ""3',4',5,6,7-Pentamethoxyflavone"", '4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-', 'UNII-240LNZ51AT', '240LNZ51AT', 'CHEBI:9159', '2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxychromen-4-one', 'CHEMBL226507', 'DTXSID60177626', '2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one', ""FLAVONE, 3',4',5,6,7-PENTAMETHOXY-"", 'SR-05000002257', 'SCHEMBL621101', 'MEGxp0_000957', 'DTXCID20100117', 'LKMNXYDUQXAUCZ-UHFFFAOYSA-N', 'HY-N0297', 'BDBM50338975', 'LMPK12111250', 'MFCD00017421', 's9227', 'AKOS016009570', 'CCG-208419', 'CS-5907', ""Flavone, 5,6,7,3',4'-pentamethoxy"", ""3'',4'',5,6,7-pentamethoxy flavone"", ""5,6,7,3'',4'' -pentamethoxyflavone"", 'NCGC00163623-01', '1ST40172', 'AC-34822', 'BS-16575', 'FT-0634191', 'A816546', 'Q3484909', 'SR-05000002257-2', 'SR-05000002257-3', 'BRD-K84996949-001-01-5', 'B0005-407401', '2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one #', '2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-chromen-4-one;Sinensetin', '2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-chromen-4-one', '27181-91-5', '3`,4`,5,6,7-Pentamethoxyflavone', 'DB-046067', 'Sinensetin', 'Sinensetin', '2306-27-6']"	372.120903	1.2823999999999998	positive	mcebio	pluskal_mce_1D1_F21_id
QEVHRUUCFGRFIF-MDEJGZGSSA-N	QEVHRUUCFGRFIF	COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1c(cc(OC)cc1)[nH]4	COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4	reserpine	"['reserpine', '50-55-5', 'Serpalan', 'Serpasil', 'Apoplon', 'Serpivite', 'Alserin', 'Hypersil', 'Sandril', 'Deserpine', 'Elserpine', 'Hiserpia', 'Rau-Sed', 'Rausedyl', 'Rauwasedin', 'Reserpin', 'Serpanray', 'Resine', 'Rivasin', 'Serpate', 'Ascoserpina', 'Austrapine', 'Bioserpine', 'Carditivo', 'Carrserp', 'Enipresser', 'Escaspere', 'Eserpine', 'Eskaserp', 'Eskaserpine', 'Helfoserpin', 'Hiposerpil', 'Hypersine', 'Idsoserp', 'Interpina', 'Lemiserp', 'Loweserp', 'Maviserpin', 'Mayserpine', 'Mephaserpin', 'Neoserfin', 'Purserpine', 'Quiescin', 'Raudiford', 'Raudixoid', 'Rauloydin', 'Raumorine', 'Raunervil', 'Raunorine', 'Raupasil', 'Rausedan', 'Rausedil', 'Rauserpine', 'Rauserpol', 'Rausingle', 'Rauwilid', 'Rauwipur', 'Rauwoleaf', 'Resedrex', 'Reserbal', 'Resercaps', 'Resercen', 'Reserfia', 'Reserjen', 'Reserlor', 'Reserpal', 'Reserpamed', 'Reserpanca', 'Reserpene', 'Reserpex', 'Reserpil', 'Reserpina', 'Reserpoid', 'Respital', 'Roxinoid', 'Alkarau', 'Apsical', 'Banasil', 'Benazyl', 'Kitine', 'Neoserp', 'Raucap', 'Raugal', 'Raulen', 'Raupoid', 'Raurine', 'Rausan', 'Rautrin', 'Rauvlid', 'Rawilid', 'Reserp', 'Restran', 'Riserpa', '(-)-Reserpine', 'Key-serpine', 'Crystoserpine', 'Klimanosid', 'Mallopress', 'Reserpidefe', 'Reserpinum', '3P Reserp', 'Carpacil', 'Gilucard', 'Hydropine', 'Hydroserp', 'Rauwita', 'Recipin', 'Resaltex', 'Resedril', 'Serpine', 'Neo-antitensol', 'Rauserpin-Alk', 'Hydromox-R', 'Rese-lar', 'Reser-ar', 'Diurese-R', 'Hydrosine 25', 'Hydroserpalan', 'Temposerpine', 'Eberpine', 'Reserpur', 'Residine', 'Resocalm', 'Rezerpin', 'Sedaraupin', 'Sedaraupina', 'Serfolia', 'Serolfia', 'Serpaloid', 'Serpasol', 'Serpazol', 'Serpentil', 'Serpentina', 'Serpicon', 'Serpiloid', 'Serpogen', 'Triserpin', 'Sandron', 'Sedserp', 'Serfin', 'Serpen', 'Serpena', 'Serpoid', 'Serpone', 'Sertabs', 'Sertens', 'Sertina', 'Unilord', 'Roxel', 'Diupres 250', 'Diupres 500', 'l-Carpserp', 'Vio-Serpine', 'SK-Reserpine', 'Hydroserpine Plus', 'T-Serp', 'Chloroserp-250', 'Chloroserp-500', 'Chloroserpin-250', '3,4,5-Trimethoxybenzoyl methyl reserpate', 'Chloroserpine-500', 'Hydro-Reserpine-25', 'Hydro-Reserpine-50', 'Metatensin', 'Resperin', 'Serpipur', 'Ryser', 'Tempo-Reserpina', 'R-e-s', 'Caswell No. 722A', 'ENT 50146', 'Rcra waste number U200', 'NCI-C50157', 'V-Serp', 'Usaf cb-27', 'CCRIS 550', 'H 520', 'HSDB 213', 'Raunova', 'Residin', 'Serpivate', 'Serpasil premix', 'Reserpina [INN-Spanish]', 'EINECS 200-047-9', 'UNII-8B1QWR724A', 'Cardioserpin', 'Hypertensan', 'NSC-59272', 'Orthoserpina', 'Pressimedin', 'Tensionorme', 'Adelfan', 'Adelphin', 'Alkaserp', 'Ascoserp', 'Banisil', 'Brinderdin', 'Briserine', 'Darebon', 'Ebserpine', 'Elfanex', 'Hexaplin', 'Hydropres', 'Idoserp', 'Modenol', 'Neoslowten', 'Perskleran', 'Raudixin', 'Reserutin', 'Resperine', 'Salupres', 'Seominal', 'Serp-AFD', 'Serpilum', 'Supergan', 'Tensanyl', 'Tensional', 'Terbolan', 'Transerpin', 'Tylandril', 'Abesta', 'Abicol', 'EPA Pesticide Chemical Code 123101', 'NSC 237659', 'NSC-237659', 'BRN 0102014', '8B1QWR724A', 'Hypercal B', 'DTXSID7021237', 'CHEBI:28487', 'Renese R', 'AI3-50146', 'NSC59272', 'Serpine (pharmaceutical)', 'ENT-50146', 'CHEMBL772', 'Methyl reserpate 3,4,5-trimethoxybenzoic acid ester', 'Broserpine', 'Sederaupin', 'Serpaneurona', 'Tefaserpina', 'Tenserpinie', 'Tepserpine', 'Eberspine', 'Reserpka', 'Resiatric', 'Rivased', 'Rolserp', 'Roxynoid', 'Serpazil', 'Serpedin', 'Serpentin', 'Serpyrit', 'Sertensin', 'Serpil', 'Hypertane forte', 'Solfo serpine', 'DTXCID201237', '50-55-5 (free)', 'Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester)', '.gamma.-Serpine', 'Reserpine [USP:INN:BAN:JAN]', 'Butiserpazide-25', 'UNIPRES COMPONENT RESERPINE', 'Marnitension simple', 'DRALSERP COMPONENT RESERPINE', 'NAQUIVAL COMPONENT RESERPINE', 'REGROTON COMPONENT RESERPINE', '4-25-00-01319 (Beilstein Handbook Reference)', 'HYDROPRES COMPONENT RESERPINE', 'RENESE-R COMPONENT RESERPINE', 'HYDRAP-ES COMPONENT RESERPINE', 'CAM-AP-ES COMPONENT RESERPINE', 'METATENSIN COMPONENT RESERPINE', 'SALUTENSIN COMPONENT RESERPINE', 'SER-A-GEN COMPONENT RESERPINE', 'SER-AP-ES COMPONENT RESERPINE', 'Metatensin #2', 'Metatensin #4', 'H.R.-50 COMPONENT RESERPINE', 'HYDROMOX R COMPONENT RESERPINE', 'MFCD00005091', 'RESERPINE COMPONENT OF UNIPRES', '11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', 'component of Naquival', 'component of Regroton', 'DIUTENSEN-R COMPONENT RESERPINE', 'Hydropres 25', 'Hydropres 50', 'RESERPINE COMPONENT OF DRALSERP', 'RESERPINE COMPONENT OF NAQUIVAL', 'RESERPINE COMPONENT OF REGROTON', 'RESERPINE COMPONENT OF RENESE-R', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', 'HYDRO-RESERP COMPONENT RESERPINE', ""methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", 'RESERPINE COMPONENT OF HYDROPRES', 'component of Renese R', 'DEMI-REGROTON COMPONENT RESERPINE', 'RESERPINE COMPONENT OF CAM-AP-ES', 'RESERPINE COMPONENT OF HYDRAP-ES', 'RESERPINE COMPONENT OF METATENSIN', 'RESERPINE COMPONENT OF SALUTENSIN', 'RESERPINE COMPONENT OF SER-A-GEN', 'RESERPINE COMPONENT OF SER-AP-ES', 'component of Metatensin', 'gammaserpine', 'nembuserpin', 'NCGC00091250-04', 'RESERPINE COMPONENT OF H.R.-50', 'RESERPINE COMPONENT OF HYDROMOX R', 'RESERPINE COMPONENT OF DIUTENSEN-R', 'RESERPINE COMPONENT OF HYDRO-RESERP', 'RESERPINE COMPONENT OF DEMI-REGROTON', 'SERPASIL-ESIDRIX COMPONENT RESERPINE', 'neo-serp', 'RESERPINE (IARC)', 'RESERPINE [IARC]', 'component of Butiserpazide', 'Reserpina (INN-Spanish)', 'RESERPINE COMPONENT OF SERPASIL-ESIDRIX', 'SERPASIL-APRESOLINE COMPONENT RESERPINE', 'RESERPINE (MART.)', 'RESERPINE [MART.]', 'Hydroserpine #1', 'RESERPINE (USP-RS)', 'RESERPINE [USP-RS]', 'RESERPINE COMPONENT OF SERPASIL-APRESOLINE', '3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate', 'Yohimban-16-carboxylic acid,11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)-', 'C33H40N2O9', 'HYDROSERPINE PLUS (R-H-H) COMPONENT RESERPINE', 'VIXO', 'Hydro-Fluserpine #1', 'RESERPINE (EP MONOGRAPH)', 'RESERPINE [EP MONOGRAPH]', 'RESERPINE COMPONENT OF HYDROSERPINE PLUS (R-H-H)', 'l -Carpserp', 'RESERPINE (USP MONOGRAPH)', 'Reserpine (USP:INN:BAN:JAN)', 'RESERPINE [USP MONOGRAPH]', '3,5-Trimethoxybenzoyl methyl reserpate', 'Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-bis(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate', 'SMR000059122', 'Apoplon (TN)', 'Methylreserpate 3,4,5-trimethoxybenzoic acid', 'Methyl reserpate 3,5-trimethyloxybenzoic acid', 'Methyl reserpate 3,5-trimethoxybenzoic acid ester', 'Methyl reserpate 3,4,5-trimethoxybenzoate (ester)', 'Methylreserpate 3,4,5-Trimethoxybenzoic acid ester', 'RCRA waste no. U200', 'Trichlortensin', 'Hiposepil', 'Serathide', 'Serpazide', 'Rezide', 'Salazide-Demi', 'Tri-Hydroserpine', 'WLN: T F6 D5 C666 EM ON&&TTTJ HO1 SOVR CO1 DO1 EO1& TO1 UVO1', 'CAS-50-55-5', 'Reserpine,(S)', 'Serpalan (TN)', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', '3-.beta., 18-.beta.-hydroxy-11,17-.alpha.-dimethoxy-,methyl ester, 3,4,5-trimethoxybenzoate (ester)', '3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)', 'Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate', 'METHYL (3beta,16beta,17alpha,18beta,20alpha)-11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)YOHIMBAN-16-CARBOXYLATE', 'Yohimban-16-carboxylic acid,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-', 'Prestwick_147', 'Reserpine, 99%', 'Spectrum_000109', 'RESERPINE [INN]', 'RESERPINE [JAN]', 'RESERPINE [MI]', '79 more names available', 'RESERPINE [HSDB]', 'Prestwick0_000875', 'Prestwick1_000875', 'Prestwick2_000875', 'Prestwick3_000875', 'Spectrum3_000894', 'Spectrum4_000989', 'Spectrum5_001415', 'RESERPINE [VANDF]', 'RESERPINUM [HPUS]', 'methyl o-(3,4,5-trimethoxybenzoyl)reserpate', 'R 0875', 'RESERPINE [WHO-DD]', 'RESERPINE [WHO-IP]', 'SCHEMBL2589', 'Lopac0_000073', 'BSPBio_000949', 'KBioGR_001397', 'KBioSS_000549', 'Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 3,4,5-trimethoxybenzoate (ester)', 'methyl dimethoxy-(3,4,5-trimethoxybenzoyl)oxy-[?]carboxylate', 'MLS002154046', 'MLS006011754', 'DivK1c_000012', 'SPECTRUM1500526', 'SPBio_002870', 'Reserpine (JP17/USP/INN)', 'AMY591', 'BPBio1_001045', 'GTPL4823', 'MEGxp0_001904', 'RESERPINE [ORANGE BOOK]', 'Yohimban-16-carboxylic acid derivative of benz(g)indolo(2,3-a)quinolizine', 'ACon1_000086', 'HMS500A14', 'KBio1_000012', 'KBio2_000549', 'KBio2_003117', 'KBio2_005685', 'KBio3_001808', 'C02AA02', 'NINDS_000012', 'QEVHRUUCFGRFIF-MDEJGZGSSA-N', 'RESERPINUM [WHO-IP LATIN]', 'HMS1570P11', 'HMS1920P04', 'HMS2092G05', 'HMS2097P11', 'HMS2234E24', 'HMS3260O07', 'HMS3413D20', 'HMS3677D20', 'HMS3714P11', 'HMS3884I21', 'Pharmakon1600-01500526', 'HY-N0480', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'Reserpine, Vetec(TM) reagent grade', 'RKL10049', 'Tox21_111107', 'Tox21_202395', 'Tox21_300537', 'Tox21_500073', 'BDBM50017712', 'HB1895', 'NSC237659', 'NSC757309', 'AKOS000277559', 'Tox21_111107_1', 'CCG-204168', 'CS-1913', 'DB00206', 'KS-5106', 'LP00073', 'NSC-757309', 'SDCCGSBI-0050061.P005', 'IDI1_000012', 'NCGC00091250-01', 'NCGC00091250-02', 'NCGC00091250-03', 'NCGC00091250-05', 'NCGC00091250-06', 'NCGC00091250-07', 'NCGC00091250-08', 'NCGC00091250-09', 'NCGC00091250-10', 'NCGC00091250-12', 'NCGC00091250-14', 'NCGC00091250-25', 'NCGC00254489-01', 'NCGC00259944-01', 'NCGC00260758-01', ""(1S,2R,3R,4aS,13bR,14aS)-methyl 2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)', 'AC-13142', 'AC-34405', 'BR164333', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'methyl 11,17alpha-dimethoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimbane-16beta-carboxylate', 'NCI60_004446', 'SBI-0050061.P004', 'EU-0100073', 'NS00000355', 'Reserpine, crystallized, >=99.0% (HPLC)', 'SW196458-3', 'UNM000011053801', 'EN300-84477', 'C06539', 'D00197', 'AB01562943_01', 'A913268', 'Q407841', 'Q-100566', 'BRD-K95921201-001-07-0', 'Methyl reserpate; 3,4,5-Trimethoxybenzoic acid ester', 'Reserpine, certified reference material, TraceCERT(R)', 'Z1251172867', 'Reserpine, European Pharmacopoeia (EP) Reference Standard', 'Reserpine Standard for LC-MS, analytical standard, for LC-MS', 'Reserpine, United States Pharmacopeia (USP) Reference Standard', 'Reserpine, Pharmaceutical Secondary Standard; Certified Reference Material', 'HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE COMPONENT RESERPINE', 'RESERPINE COMPONENT OF HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE', ""(1S,2R,3R,4aS,13bR,14aS)-methyl2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '(3?,16?,17?,18?,20?)-11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18- [(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxyl ic acid methyl ester', '3BETA,20ALPHA-YOHIMBAN-16BETA-CARBOXYLIC ACID, 18BETA-HYDROXY-11,17ALPHA-DIMETHOXY-, METHYL ESTER, 3,4,5-TRIMETHOXYBENZOATE', '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-methyl ester 3,4,5-trimethoxybenzoate (ester)', 'Methyl  (3R,16S,17R,18R,20S)-11,17-dimethoxy-18-(3,4,5-trimethoxybenzoyloxy)yohimban-16-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'METHYL (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)YOHIMBAN-16-CARBOXYLATE', 'methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate', 'METHYL 18.BETA.-HYDROXY-11,17.ALPHA.-DIMETHOXY-3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE 3,4,5-TRIMETHOXYBENZOATE (ESTER).', 'METHYL 18beta-HYDROXY-11,17alpha-DIMETHOXY-3beta,20alpha-YOHIMBAN-16beta-CARBOXYLATE 3,4,5-TRIMETHOXYBENZOATE (ESTER).', 'methyl(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(3,4,5-trimethoxybenzoyl)oxy-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-', 'YOHIMBAN-16-CARBOXYLIC ACID,11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, (3BETA,16BETA,17ALPHA,18BETA,20ALPHA)-', 'Reserpine hydrochloride', '16994-56-2', 'Reserpine (hydrochloride)', 'Reserpine HCl', 'GWN3C4FTI8', 'Methyl (15R,18S,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride', 'UNII-GWN3C4FTI8', 'EINECS 241-074-6', 'Reserpinehydrochloride', 'SCHEMBL2699112', 'HY-N0480A', 'CS-1914', 'RESERPINE HYDROCHLORIDE [WHO-DD]', 'BS-51654', 'NS00087114', 'C73268', 'Q27279318', '3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLIC ACID, 18.BETA.-HYDROXY-11,17.ALPHA.-DIMETHOXY-METHYL ESTER 3,4,5-TRIMETHOXYBENZOATE (ESTER), MONOHYDROCHLORIDE', 'YOHIMBAN-16-CARBOXYLIC ACID, 11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, MONOHYDROCHLORIDE, (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-{[(3,4,5-trimethoxyphenyl)carbonyl]oxy}yohimban-16-carboxylate', 'BBL028800', 'STK801975', 'reserpine', 'Reserpine (hydrochloride)', '16994-56-2']"	608.273381	1.7289100000000033	both	mcebio	pluskal_mce_1D1_F22_id
XZVXEPPPQBLGMQ-HISQCTEXSA-N	XZVXEPPPQBLGMQ	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C3(C)OC3C(O)C12O	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@]3(C)O[C@H]3[C@@H](O)[C@]12O	Sesamoside	['Sesamoside', '117479-87-5', 'Oxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester, (1aR,1bS,2S,5aR,6R,6aS)-', 'methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate', 'Q2S45L3ZVB', 'CHEMBL2048637', 'SCHEMBL26561978', 'DTXSID00922430', 'HY-N0412', 'MFCD20274707', 's9405', 'AKOS032946156', 'CCG-268887', '2-(beta-D-Glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyloxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-', 'MS-27371', '3-HYDROXYHEXADECANOICACIDMETHYLESTER', 'CS-0008942', 'Methyl 2-(hexopyranosyloxy)-5a,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylate', 'Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-', 'Oxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester, [1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha)]-', 'methyl (1aR,1bS,2S,5aR,6R,6aS)-5a,6-dihydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-c]pyran-5-carboxylate', 'Sesamoside', 'Sesamoside', '117479-87-5']	420.126776	-3.9045999999999967	negative	mcebio	pluskal_mce_1D1_F22_id
QMNWISYXSJWHRY-YLNUDOOFSA-N	QMNWISYXSJWHRY	CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1	CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1	Astragaloside IV	['Astragaloside IV', '84687-43-4', 'Astragaloside A', 'Cyclosiversioside F', 'Astrasieversianin XIV', '1J6XA9YCFV', 'CHEBI:65457', '83207-58-3', '(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'AS-IV', '(2R,3R,4S,5S,6R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'AstragalosideIV', '3-O-beta-D-xylopyranosyl-6-O-beta-D-glucopyranosylcycloastragenol', 'AST-IV', 'Astramembrannin I;Astragalin A', 'UNII-1J6XA9YCFV', 'MFCD16036240', 'Cyclosieversioside F', 'Astragaloside IV 95%', 'ASTRAVERSIANIN XIV', 'Astragaloside IV, >98.0%', 'CHEMBL3121562', 'SCHEMBL21888259', 'ASTRAGALOSIDE IV [USP-RS]', 'DTXSID801026063', 'HMS3885E12', 'HY-N0431', 's3901', 'AKOS025311424', 'CCG-270470', '1ST40060', 'AS-19402', 'beta-D-Glucopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-16,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl', 'C17799', 'Q27133900', 'ASTRAGALOSIDE IV (CONSTITUENT OF ASTRAGALUS) [DSC]', 'Astragaloside IV, European Pharmacopoeia (EP) Reference Standard', 'Astragaloside IV, United States Pharmacopeia (USP) Reference Standard', '(2R,3R,4S,5S,6R)-2-(((2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-4-hydroxy-3-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethyl-9-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetradecahydro-1H,12H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,16.BETA.,20R,24S)-20,24-EPOXY-16,25-DIHYDROXY-3-(.BETA.-D-XYLOPYRANOSYLOXY)-9,19-CYCLOLANOSTAN-6-YL', 'Astragaloside IV', 'Astragaloside IV', '84687-43-4']	784.460907	0.7241000000000044	both	mcebio	pluskal_mce_1D1_F22_id
XZGPUOQGERGURE-LUVHZPKESA-N	XZGPUOQGERGURE	O=C(C=Cc1ccccc1)OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O	O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	Picroside I	"['Picroside I', '27409-30-9', 'PicrosideI', '[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate', 'Amphicoside I', 'Picroside-I', 'CHEMBL454577', 'DTXSID101318188', 'HY-N0407', 'EINECS 248-445-1', 'MFCD29505480', 's3787', 'AKOS015896740', 'CCG-269629', 'AS-56345', 'CS-0008939', 'P2593', 'beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, 6-(3-phenyl-2-propenoate), (1aS-(1aalpha,1bbeta,2beta(E),5abeta,6beta,6aalpha))-', ""6'-Cinnamoylcatalpol"", 'Picroside I', 'Picroside I', '27409-30-9']"	492.163162	-1.3807099999999983	negative	mcebio	pluskal_mce_1D1_F22_id
NYSZJNUIVUBQMM-BQYQJAHWSA-N	NYSZJNUIVUBQMM	COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1	COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1	Cardamonin	"['Cardamonin', '19309-14-9', '18956-16-6', 'CARDAMOMIN', 'Alpinetin chalcone', 'Dihydroxymethoxychalcone', '(E)-Cardamonin', '(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one', ""2',4'-dihydroxy-6'-methoxychalcone"", '2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-', '1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one', 'H8KP1OJ8JX', '(E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one', 'CHEMBL378104', '(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one', '2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-', '(E)-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one', 'Cardamomin; Alpinetin chalcone', 'UNII-H8KP1OJ8JX', 'Cardamoni', '(E)-Cardamoni', '(E)-Cardamomin; (E)-Alpinetin chalcone', 'Cardamonin ,(S)', ""2'4'-Dihydroxy-6'-methoxy-chalcone"", 'PHYTO-DKK1', 'Cardamomin;Alpinetin chalcone', 'MLS000876992', 'SCHEMBL449220', 'MEGxp0_000534', 'Cardamonin, >=98% (HPLC)', 'ACon1_000221', 'CHEBI:125601', 'CHEBI:186253', '(E)-1-(2,4-Dihydroxy-6-methoxy-phenyl)-3-phenyl-propenone', 'DTXSID201029726', 'HMS2271N04', 'HY-N0279', 'BDBM50185446', 'LMPK12120245', 'MFCD00238554', 's3867', 'AKOS015896716', 'DIHYDROXYMETHOXYCHALCONE [INCI]', 'CCG-208127', 'DB14122', 'NCGC00180767-01', 'AC-34864', 'DS-15713', 'SMR000440601', 'CS-0008777', 'NS00069918', 'A813330', 'J-012229', 'Q-100234', 'Q5038242', 'BRD-K61559475-001-01-0', 'Z2315575709', ""1-(2\\',4\\'-Dihydroxy-6\\'-methoxy-phenyl)-3-phenyl-propenone"", '(2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one', 'NCGC00180767-02!(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one', 'InChI=1/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7', 'Cardamonin', 'Cardamonin', '18956-16-6']"	270.089209	1.5058499999999997	both	mcebio	pluskal_mce_1D1_F22_id
LMWPVSNHKACEKW-UHFFFAOYSA-N	LMWPVSNHKACEKW	Nc1ccccc1NC(=O)c1nccnc1	Nc1ccccc1NC(=O)c1nccnc1	BG45	['BG45', '926259-99-6', 'N-(2-aminophenyl)pyrazine-2-carboxamide', 'BG-45', 'N-(2-Aminophenyl)-2-pyrazinecarboxamide', '12P6IK4ZUX', 'UNII-12P6IK4ZUX', '2-Pyrazinecarboxamide, N-(2-aminophenyl)-', 'CHEMBL4283263', 'BG45, HDAC3 Inhibitor', 'SCHEMBL18064956', 'CHEBI:125522', 'LMWPVSNHKACEKW-UHFFFAOYSA-N', 'BCP15990', 'BMB25999', 'BDBM50470567', 'MFCD09046162', 's7689', 'AKOS002434526', 'CCG-266677', 'CS-5084', 'NCGC00402247-01', 'AS-16428', 'HY-18712', 'EN300-199584', 'S11952', 'ethyl 3-(4-fluorophenyl)-3-oxopropanoate;BG45', 'A856607', 'BRD-K27756844-001-02-7', 'Q27216142', 'Z239120470', 'BG45', 'BG45', '926259-99-6']	214.085461	0.4951699999999999	positive	mcebio	pluskal_mce_1D1_F22_id
JPUKWEQWGBDDQB-QSOFNFLRSA-N	JPUKWEQWGBDDQB	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	Astragalin	"['Astragalin', '480-10-4', 'Astragaline', 'Kaempferol 3-O-glucoside', 'kaempferol-3-glucoside', 'Kaempferol 3-glucoside', 'Kaempferol-3-O-glucoside', '3-Glucosylkaempferol', 'asragalin', 'Kaempferol-3-beta-monoglucoside', 'Kaempferol-3-beta-glucopyranoside', ""3,4',5,7-Tetrahydroxyflavone-3-glucoside"", 'Kaempferol 3-O-beta-D-glucopyranoside', 'Kaempferol 3-O-beta-D-glucoside', 'UNII-APM8UQ3Z9O', 'APM8UQ3Z9O', '4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-', 'CHEBI:30200', 'Kaempferol 3-beta-D-glucopyranoside', 'CHEMBL233930', 'DTXSID801017739', 'kaempferol-3-O-beta-glucopyranoside', 'MFCD00075932', 'KAEMPFEROL 3-O-GLUCOPYRANOSIDE', '5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Kaempferol 3-O-.beta.-D-glucopyranoside', '5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside', '3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', 'Kaempferol-3-D-glucoside', '5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'kaempferol-3-O-D-glucoside', '5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', 'Kaempferol 3-beta-D-glucopyranoside, >=97.0% (HPLC)', 'Astraglin', 'Kaempferol 3-D-glucoside', '3-O-b-D-Glucopyranoside', 'SCHEMBL23897', 'K5', 'MLS002473092', 'MEGxp0_000168', 'ACon1_001224', 'cid_5282102', 'Kaempferol 3-b-D-glucopyranoside', 'BDBM226182', 'DTXCID101475934', 'GLXC-13293', 'HMS2227A14', 'HY-N0015', 'KAEMPFEROL 3-beta-D-GLUCOSIDE', 'KAEMPFEROL 3-O-beta-GLUCOSIDE', 'BDBM50241243', 's9289', 'ZB1884', 'AKOS015896779', 'CCG-269212', 'CS-3720', 'Kaempferol 3-O-beta-D-glucoside (6)', 'KAEMPFEROL 3-.BETA.-D-GLUCOSIDE', 'KAEMPFEROL 3-O-.BETA.-GLUCOSIDE', 'Kaempferol-3-O-.beta.-D-glucopyranoside', 'NCGC00163580-01', 'NCGC00163580-02', 'AC-35088', 'SMR001397194', 'KAEMPFEROL 3-O-.BETA.-D-GLUCOSIDE', 'Kaempferol 3-glucoside, analytical standard', ""3,4'',5,7-Tetrahydroxyflavone-3-glucoside"", 'NS00097613', '3-((2S,3R,4S,5S,6R)-', 'KAEMPFEROL 3-.BETA.-D-GLUCOPYRANOSIDE', '3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-', 'A827420', 'SR-05000002271', 'Q-100517', 'Q4811191', 'SR-05000002271-2', '(2S,3S)-DIHYROKAEMPFEROL 3-O-beta-D-GLUCOSIDE', ""3-O-b-D-Glucopyranosyloxy-4',5,7-trihydroxyflavone"", 'BRD-K44487476-001-01-5', 'KAEMPFEROL 3-O-GLUCOSIDE (CONSTITUENT OF GINKGO)', '(2S,3S)-DIHYROKAEMPFEROL 3-O-.BETA.-D-GLUCOSIDE', ""4',5,7-TRIHYDROXYFLAVONE 3-beta-D-GLUCOPYRANOSIDE"", ""4',5,7-TRIHYDROXYFLAVONE 3-.BETA.-D-GLUCOPYRANOSIDE"", 'KAEMPFEROL 3-O-GLUCOSIDE (CONSTITUENT OF GINKGO) [DSC]', 'Astragaline;3-Glucosylkaempferol;Kaempferol 3--D-glucopyranoside', 'Kaempferol 3-glucoside, primary pharmaceutical reference standard', '3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', '5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl .beta.-D-glucopyranoside', '4H-1-BENZOPYRAN-4-ONE, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-', '5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one', 'Astragaline; 3-Glucosylkaempferol; Kaempferol 3-β-D-glucopyranoside', 'Astragalin', 'Astragalin', '480-10-4']"	448.100561	-2.0026899999999994	both	mcebio	pluskal_mce_1D1_F22_id
NIKBRKQHDZFDIQ-UHFFFAOYSA-N	NIKBRKQHDZFDIQ	COc1cccc2[n+](C)c3ccccc3nc12	COc1cccc2[n+](C)c3ccccc3nc12	1-methoxy-5-methylphenazin-5-ium	['1-methoxy-5-methylphenazin-5-ium', '1-Methoxy-5-methyl-phenazin-5-ium', '65162-12-1', 'SCHEMBL851556', 'DTXSID00276304', '1-Methoxy-5-methyl-5-phenazinium', '65162-13-2', 'Methoxy-PMS', '1-Methoxy-5-methylphenazinium methyl sulfate', '1-Methoxy PMS', '1-methoxy-5-methylphenazin-5-ium methyl sulfate', '1-methoxy-5-methylphenazinium methylsulfate', '1-methoxy-5-methylphenazin-5-ium;methyl sulfate', 'X2OR19PG1U', '1-Methoxy PMS;1-Methoxyphenazine methosulfate', 'EINECS 265-579-6', 'MFCD00040648', '1-Methoxy-5-methylphenazinium methyl sulphate', 'UNII-X2OR19PG1U', 'Methoxyphenazine-methosulfate', 'Phenazinium, 1-methoxy-5-methyl-, methyl sulfate', 'SCHEMBL483707', 'DTXSID40215474', 'BCP04440', 'HY-D0937', 'AKOS024465055', 'AB91869', 'CS-5925', 'AC-35238', 'AS-66132', '1-methoxy-5-methylphenazonium methosulfate', 'FT-0608009', 'M1442', '1-methoxy-5-Methylphenazinium (methyl sulfate)', 'F11462', '1-methoxy-5-methyl-phenazin-5-ium;methyl sulfate', 'A867733', 'INDOLE-2,5-DICARBOXYLICACID2-ETHYLESTER5-METHYLESTER', '1-METHOXY-5-METHYL-1,5-DIHYDROPHENAZIN-1-YLIUM METHYL SULFATE', '1-Methoxy PMS; 1-Methoxyphenazine methosulfate', '1-methoxy-5-methylphenazin-5-ium', 'Methoxy-PMS', '65162-13-2']	225.102239	0.9018499999999996	positive	mcebio	pluskal_mce_1D1_F22_id
YSIITVVESCNIPR-UHFFFAOYSA-N	YSIITVVESCNIPR	COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC	COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC	troxipide	['troxipide', '30751-05-4', 'Aplace', '3,4,5-Trimethoxy-N-(3-piperidyl)benzamide', 'Benzamide, 3,4,5-trimethoxy-N-3-piperidinyl-', 'KU-54', '3,4,5-trimethoxy-n-piperidin-3-ylbenzamide', '3,4,5-trimethoxy-N-(piperidin-3-yl)benzamide', 'W6QJX1Q00Z', 'DTXSID2023725', 'NCGC00183029-01', 'Troxipidum [Latin]', 'DTXCID303725', 'Troxipida [Spanish]', 'Troxipidum', 'Troxipida', 'Troxipide [INN:JAN]', 'SMR000466385', 'CAS-30751-05-4', '3-(3,4,5-Trimethoxybenzamido)piperidine', 'UNII-W6QJX1Q00Z', 'BRN 0493078', 'Troxipide,(S)', 'Aplace (TN)', 'TROXIPIDE [INN]', 'TROXIPIDE [JAN]', 'TROXIPIDE [MI]', 'Troxipide (JP17/INN)', 'TROXIPIDE [MART.]', 'TROXIPIDE [WHO-DD]', '(+-)-3,4,5-Trimethoxy-N-3-piperidylbenzamide', 'Benzamide, N-(3-piperidyl)-3,4,5-trimethoxy-', '5-22-08-00030 (Beilstein Handbook Reference)', 'MLS000759522', 'MLS001424037', 'SCHEMBL400623', 'AMY597', 'KU54', 'CHEMBL1566956', 'SCHEMBL23045919', 'CHEBI:32271', 'HMS2051A06', 'HMS3393A06', 'HMS3652M18', 'HMS3715B22', 'BCP05229', 'HY-B0758', 'Tox21_113383', 'MFCD00866876', 's4128', 'AKOS000152736', 'AKOS022185033', 'Tox21_113383_1', 'AC-4719', 'BCP9000020', 'CCG-100839', 'CCG-221210', 'CS-5208', 'DB13419', 'NC00089', 'NCGC00183029-02', 'AS-12264', 'BT166208', 'FT-0630556', 'FT-0658522', 'NS00127030', 'SW197469-2', 'T2909', 'D01306', 'F15012', 'AB00639980-04', 'AB00639980_07', 'EN300-6492996', '3,4,5-tris(methyloxy)-N-piperidin-3-ylbenzamide', 'A820606', 'J-018108', 'Q-100918', 'Q4381806', 'Troxipide 3,4,5-Trimethoxy-N-(3-piperidyl)benzamide', '(+/-)-3,4,5-TRIMETHOXY-N-3-PIPERIDYLBENZAMIDE', 'Z285140914', '99777-81-8', 'DB-047896', 'N-(3-Piperidyl)-3,4,5-trimethoxybenzamide', 'Benzamide,3,4,5-trimethoxy-N-3-piperidinyl-', 'troxipide', 'Troxipide', '30751-05-4']	294.157957	-0.2477399999999987	positive	mcebio	pluskal_mce_1D1_F22_id
LDXDSHIEDAPSSA-OAHLLOKOSA-N	LDXDSHIEDAPSSA	O=C(O)CCn1c2c(CC(NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21	O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21	Ramatroban	['Ramatroban', '116649-85-5', 'Baynas', 'BAY u3405', 'Bay u 3405', 'Bay-u-3405', 'BAY-u 3405', '3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid', '(+)-(3R)-3-(p-Fluorobenzenesulfonamido)-1,2,3,4-tetrahydrocarbazole-9-propionic acid', '9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (3R)-', 'P1ALI72U6C', '(R)-3-(3-(4-fluorophenylsulfonamido)-3,4-dihydro-1H-carbazol-9(2H)-yl)propanoic acid', 'EN-137774', 'CHEMBL361812', 'DTXSID1046685', 'MFCD00887606', 'NCGC00167519-01', 'EN 137774', 'Bay u 3406', 'Bay u-3405', '(3R)-3-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic Acid', 'DTXCID9026685', '[3H]ramatroban', '[3H]baynas', 'Baynas (TN)', 'CAS-116649-85-5', 'Ramatroban (JAN/INN)', 'Ramatroban [INN:BAN]', 'UNII-P1ALI72U6C', '3-(4-Fluorophenylsulfonamido)-1,2,3,4-tetrahydro-9-carbazole propanoic acid', '[3H]Bay u 3405', '[3H]BAY u3405', '3R-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic acid', '(3R)-3-(((4-FLUOROPHENYL)SULFONYL)AMINO)-1,2,3,4-TETRAHYDRO-9H-CARBAZOLE-9-PROPANOIC ACID', '9H-CARBAZOLE-9-PROPANOIC ACID, 3-(((4-FLUOROPHENYL)SULFONYL)AMINO)-1,2,3,4-TETRAHYDRO-, (3R)-', 'RAMATROBAN [MI]', 'RAMATROBAN [INN]', 'RAMATROBAN [JAN]', 'RAMATROBAN [MART.]', '9H-Carbazole-9-propanoic acid, 3-(((4-fluorophenyl)sulfonyl)amino)-1,2,3,4-tetrahydro-, (R)-', 'RAMATROBAN [WHO-DD]', 'Ramatroban (BAY u3405)', 'SCHEMBL29030', '(+)-(3R)-3-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic acid', 'MLS006010637', 'GTPL1910', 'GTPL1911', 'CHEBI:32087', '(R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol- 9-yl]propionic acid', 'LDXDSHIEDAPSSA-OAHLLOKOSA-N', 'HMS3648E21', 'EX-A4208', 'HY-B0745', 'Tox21_112516', 'AC-719', 'BDBM50161746', 's5286', 'AKOS015966619', 'Ramatroban, >=98% (HPLC), solid', 'Tox21_112516_1', 'CCG-268842', 'DB13036', 'KS-1310', 'NCGC00167519-02', 'NCGC00167519-04', 'NCGC00167519-07', 'SMR002530322', 'NS00069216', 'R0144', 'D01128', 'A803658', 'SR-01000883932', 'SR-01000946208', 'J-003466', 'SR-01000883932-1', 'SR-01000946208-1', 'Q10357327', '(R)-3-(3-(4-fluorophenylsulfonamido)-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid', '(R)-3-(3-(4-fluorophenylsulfonamido)-3,4-dihydro-1H-carbazol-9(2H)-yl)propanoicacid', '[(4-fluorophenyl)sulfonylamino] 3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanoate', '3(r)-[[(4-fluoro-phenyl) sulfonyl]amino]-1,2,3,4-tetrahydro-9h-carbazole-9-propanoic acid', '3-[(R)-3-(4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-propionic acid', 'A8X', 'BAY u3405;BAY-u3405', 'Ramatroban', 'Ramatroban', '116649-85-5']	416.120606	2.445050000000001	both	mcebio	pluskal_mce_1D1_F22_id
DOMWKUIIPQCAJU-LJHIYBGHSA-N	DOMWKUIIPQCAJU	CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	HYDROXYPROGESTERONE CAPROATE	"['HYDROXYPROGESTERONE CAPROATE', '630-56-8', 'Delalutin', 'Primolut Depot', 'Hydroxyprogesterone hexanoate', 'Hormofort', 'Proge', 'Syngynon', 'Depo-Proluton', 'Proluton Depot', 'Teralutil', 'Estralutin', 'Hylutin', 'Hyproval', 'Kaprogest', 'Relutin', 'Lutate', 'Makena', 'Neolutin forte', 'Progesterone caproate', 'Duraluton', 'Idrogestene', 'Luteocrin', 'Lutopron', 'Hyroxon', 'Luteocrin depot', 'Hyproval-PA', '17-Caproxyprogesterone', 'Corlutin L.A.', '17alpha-Hydroxyprogesterone caproate', 'NSC-17592', 'Gestiva', 'Procyte depo', '17-OHPC', '17alpha-Caproyloxypregn-4-ene-3,20-dione', '17-alpha-hydroxy-progesterone caproate', 'Progesterone retard pharlon', 'Gesterol LA 250', '17-alpha-Hydroxyprogesterone caproate', 'Oxiprogesterone Caproate', 'Idroprogesterone caproato', '17-((1-Oxohexyl)oxy)pregn-4-ene-3,20-dione', '17alpha-Hydroxyprogesterone hexanoate', 'Progesterone, 17-hydroxy-, hexanoate', ""Caproate d'hydroxyprogesterone"", 'Caproato de hidroxiprogesterona', 'MLS000028438', '17a-hydroxyprogesterone caproate', 'DTXSID6043915', 'UNII-276F2O42F5', '17-Hydroxypregn-4-ene-3,20-dione hexanoate', 'EINECS 211-138-8', '17 alpha-hydroxyprogesterone caproate', '17-alpha-Hydroxyprogesterone hexanoate', '17.alpha.-caproyloxy-p4', '17alpha-Hydroxyprogesterone n-caproate', '276F2O42F5', 'Pregn-4-ene-3,20-dione, 17-hydroxy-, hexanoate', 'Pregn-4-ene-3,20-dione, 17-((1-oxohexyl)oxy)-', '17-alpha-Hydroxy progesterone n-caproate', 'SMR000058336', 'MLS001148643', 'CHEBI:5812', '3,20-Dioxo-4-pregnen-17alpha-yl hexanoat', '3,20-Dioxopregn-4-en-17alpha-yl caproate', '17alpha-Hydroxyprogesterone-17alpha caproate', 'DTXCID4023915', '17-alpha-Hexanoyloxypregn-4-ene-3,20-dione', '17a-Hydroxyprogesterone hexanoate', 'NSC17592', '17-alpha hydroxyprogesterone caproate', '17.alpha.-Hydroxyprogesterone caproate', '(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl hexanoate', '17.alpha.-Hydroxyprogesterone hexanoate', 'Hydroxyprogesteroni caproas [INN-Latin]', 'NCGC00021268-03', '17.alpha.-Hydroxyprogesterone n-caproate', 'Hexanoic acid, ester with 17-hydroxypregn-4-ene-3,20-dione', ""Caproate d'hydroxyprogesterone [INN-French]"", 'Hydroxyprogesterone caproate [USP:INN:JAN]', 'Caproato de hidroxiprogesterona [INN-Spanish]', '3,20-Dioxopregn-4-en-17.alpha.-yl caproate', '17.alpha.-Hydroxypregn-4-ene-3,20-dione hexanoate', 'Pregn-4-ene-3,20-dione, 17-[(1-oxohexyl)oxy]-', 'Hydroxyprogesteroni caproas (INN-Latin)', '3,20-Dioxopregn-4-en-17-yl hexanoate', 'Delalutin (TN)', '17P', 'CAS-630-56-8', ""Caproate d'hydroxyprogesterone (INN-French)"", 'HYDROXYPROGESTERONE CAPROATE (MART.)', 'Hydroxyprogesterone caproate (USP:INN:JAN)', 'HYDROXYPROGESTERONE CAPROATE [MART.]', 'HYDROXYPROGESTERONE CAPROATE (USP-RS)', 'HYDROXYPROGESTERONE CAPROATE [USP-RS]', 'Caproato de hidroxiprogesterona (INN-Spanish)', '17|A-Hydroxyprogesterone caproate', 'HYDROXYPROGESTERONE CAPROATE (USP MONOGRAPH)', 'HYDROXYPROGESTERONE CAPROATE [USP MONOGRAPH]', 'Hydroxyprogesteroni caproas', 'Lewntogest', 'Idroprogesterone caproato [DCIT]', '17|A-Hydroxyprogesterone hexanoate', 'Hyproval P.A.', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate', 'Hylutin (TN)', 'Makena (TN)', 'Progesterone, hexanoate', 'Opera_ID_1479', 'Deluteval 2X (Salt/Mix)', 'SCHEMBL5330', '17alpha-CAPROYLOXY-P4', 'MLS002207289', '17alpha-Caproyloxyprogesterone', '17-hydroxyprogesterone-caproate', 'cid_169870', 'CHEMBL1200848', 'BDBM70293', '17alpha-Hydroxyprogesteron-Caproat', 'HMS2230L08', 'BCP16081', 'HY-B0742', 'Tox21_113502', 'Tox21_302333', 'MFCD00072134', 's4674', 'AKOS005267159', 'Tox21_113502_1', '17 alpha -Hydroxyprogesterone Caproate', 'CCG-268987', 'DB06789', 'GS-3233', 'NCGC00021268-04', 'NCGC00255784-01', '(1S,11S,15S,2R,10R,14R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0 <11,15>]heptadec-6-en-14-yl hexanoate', 'HYDROXYPROGESTERONE CAPROATE [INN]', 'HYDROXYPROGESTERONE CAPROATE [JAN]', 'Pregn-4-ene-3, 17-hydroxy-, hexanoate', '17alpha-hexanoyloxy-4pregnene-3,20-dione', 'Hydroxyprogesterone caproate (JAN/USP/INN)', 'HYDROXYPROGESTERONE CAPROATE [VANDF]', 'Pregn-4-ene-3, 17-[(1-oxohexyl)oxy]-', '17-Hydroxypregn-4-ene-3,20-dione caproate', 'H0994', 'HYDROXYPROGESTERONE CAPROATE [WHO-DD]', 'NS00021273', '17alpha-Hydroxyprogesterone hexanoate, >=98%', 'C08148', 'D00949', 'H10189', '17-.alpha.-Hexanoyloxypregn-4-ene-3,20-dione', '17alpha-Hydroxypregn-4-ene-3,20-diene Caproate', 'EN300-7422372', '17alpha-Hydroxyprogesterone caproate [Progestins]', '3,20-Dioxopregn-4-en-17.alpha.-yl hexanoate #', 'A834188', 'HYDROXYPROGESTERONE CAPROATE [ORANGE BOOK]', 'SR-01000003075', '17.alpha.-Hydroxypregn-4-ene-3,20-dione caproate', '17.ALPHA.-HYDROXYPROGESTERONE CAPROATE [MI]', 'Q-201222', 'Q3792032', 'SR-01000003075-3', '17alpha-HYDROXYPREGN-4-ENE-3,20-DIONE HEXANOATE', '17-Hydroxyprogesterone hexanoate;17-Hydroxyprogesterone caproate', 'Hydroxyprogesterone caproate, United States Pharmacopeia (USP) Reference Standard', '(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl hexanoate', '(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl hexanoate', '[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate;17-Caproxyprogesterone', 'Neolutin', '17-Caproyloxyprogesterone', 'Caproic acid hydroxyprogesterone', '17α-Hydroxyprogesterone hexanoate; 17α-Hydroxyprogesterone caproate', 'HYDROXYPROGESTERONE CAPROATE', 'Hydroxyprogesterone caproate', '630-56-8']"	428.29266	5.969600000000007	positive	mcebio	pluskal_mce_1D1_F23_id
GNNDEPIMDAZHRQ-UHFFFAOYSA-N	GNNDEPIMDAZHRQ	O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1	O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1	Altiratinib	"['Altiratinib', '1345847-93-9', 'DCC-2701', 'DP-5164', 'Altiratinib [USAN]', 'Altiratinib(DCC-2701)', 'Altiratinib (USAN)', ""1,1-Cyclopropanedicarboxamide, N-[4-[[2-[(cyclopropylcarbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-N'-(4-fluorophenyl)-"", ""1,1-Cyclopropanedicarboxamide, N-(4-((2-((cyclopropylcarbonyl)amino)-4-pyridinyl)oxy)-2,5-difluorophenyl)-N'-(4-fluorophenyl)-"", 'N-(4-((2-((Cyclopropylcarbonyl)amino)pyridin-4-yl)oxy)-2,5-difluorophenyi)-N-(4- fluorophenyl)cyclopropane-1,1-dicarboxamide', 'T678746713', ""1-N'-[4-[2-(cyclopropanecarbonylamino)pyridin-4-yl]oxy-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'N-(4-((2-(cyclopropanecarboxamido)pyridin-4-yl)oxy)-2,5-difluorophenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.', ""N-[4-[[2-[(Cyclopropylcarbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", 'DCC2701', 'UNII-T678746713', 'Altiratinib;DCC2701', 'ALTIRATINIB [INN]', 'ALTIRATINIB [WHO-DD]', 'SCHEMBL139906', 'GTPL9174', 'CHEMBL3545365', 'DCC-270', 'EX-A902', 'GNNDEPIMDAZHRQ-UHFFFAOYSA-N', 'BCP15682', 'HY-B0791', 'BDBM50193395', 'MFCD28900672', 'NSC784590', 's6412', 'AKOS026750329', 'CS-3944', 'NSC-784590', 'SB18876', 'NCGC00480913-04', 'AC-35383', 'MS-29472', ""N-(4-(2-(cyclopropanecarboxamido)pyridin-4-yloxy)-2,5-difluorophenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'FT-0700171', 'D10862', 'F11464', 'A887875', 'J-690136', 'Q27074416', '4-{5-[(E)-2-{4-(2-Chlorophenyl)-5-[5-(methylsulfonyl)-2-pyridinyl]-4H-1,2,4-triazol-3-yl}vinyl]-1,3,4-oxadiazol-2-yl}benzonitrile', 'A9I', 'N-(4-(2-(cyclopropanecarboxamido)pyridin-4-yloxy)-2,5-difluorophenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide', 'N-[4-[[2-[(Cyclopropylcarbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-N inverted exclamation marka-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide', 'A14387', '1,1-CYCLOPROPANEDICARBOXAMIDE, N-[4-[[2-[(CYCLOPROPYLCARBONYL)AMINO]-4-PYRIDINYL]OXY]-2,5-DIFLUOROPHENYL]-N-(4-FLUOROPHENYL)-', 'Altiratinib', 'Altiratinib', '1345847-93-9']"	510.15149	2.9304500000000013	both	mcebio	pluskal_mce_1D1_F23_id
LREQLEBVOXIEOM-UHFFFAOYSA-N	LREQLEBVOXIEOM	CC(N)CCCC(C)(C)O	CC(N)CCCC(C)(C)O	heptaminol	['heptaminol', '6-amino-2-methylheptan-2-ol', '372-66-7', '6-Amino-2-methyl-2-heptanol', 'Corasore', 'Heptaminolum', '2-HEPTANOL, 6-AMINO-2-METHYL-', '2-Methyl-2-hydroxy-6-aminoheptane', 'Ginkor', 'RP-2831 hydrochloride', '3DQS188SY5', '6-hydroxy-6-methyl-2-heptamine', 'Heptaminol (INN)', 'HEPTAMINOL [INN]', 'Heptaminol [INN:BAN]', 'Ginkor Fort', 'Heptaminolum [INN-Latin]', 'EINECS 206-758-0', 'BRN 1209267', 'UNII-3DQS188SY5', '2-methyl-6-amino-2-heptanol', '2-Amino-6-hydroxy-6-methylheptane', 'Spectrum_000001', 'Heptaminol (>85%)', 'HEPTAMINOL [MI]', 'Prestwick0_000015', 'Prestwick1_000015', 'Prestwick2_000015', 'Prestwick3_000015', 'Spectrum2_001536', 'Spectrum3_001907', 'Spectrum4_000167', 'Spectrum5_001020', 'HEPTAMINOL [WHO-DD]', '6-amino2-methyl-2-heptanol', 'BSPBio_000049', 'BSPBio_003474', 'KBioGR_000653', 'KBioSS_000341', '4-04-00-01809 (Beilstein Handbook Reference)', 'DivK1c_000924', 'SCHEMBL152610', 'SPBio_001352', 'SPBio_001970', 'BPBio1_000055', 'CHEMBL2111076', 'DTXSID4048484', 'CHEBI:94362', 'KBio1_000924', 'KBio2_000341', 'KBio2_002909', 'KBio2_005477', 'KBio3_002978', 'NINDS_000924', 'BDBM50101812', '6-METHYL-2-AMINO-6-HEPTANOL', 'AKOS005536007', 'DB13574', 'IDI1_000924', 'NCGC00178043-01', 'NCGC00178043-02', '1ST11095', '6-HYDROXY-6-METHYL-2-HEPTYLAMINE', '6-Amino-2-methyl-2-heptanol, AldrichCPR', '6-HYDROXY-6-METHYL-2-AMINOHEPTANE', 'SBI-0051789.P002', '(5-HYDROXY-1,5-DIMETHYLHEXYL)AMINE', 'AB00053652', 'NS00005329', 'D07158', 'AB00053652_04', 'A874136', 'Q417921', 'BRD-A32988684-003-01-2', 'STK664816', '6-amino-2-methylheptan-2-ol,hydrochloride', '543-15-7', 'Heptaminol (hydrochloride)', 'Heptaminol hydrochloride', '6-Amino-2-methyl-2-heptanol hydrochloride', 'Cardiosintol', 'Cortensor', 'Arcor tropfen', 'Heptylon', 'Isoktamil', 'Izoktamil', 'Respirin', 'Corasor', 'Eoden', 'Heptamyl hydrochloride', 'Heptamyl', '2-Methyl-6-amino-2-heptanol hydrochloride', '2-HEPTANOL, 6-AMINO-2-METHYL-, HYDROCHLORIDE', '6-Methyl-2-amino-6-heptanol hydrochloride', 'XB3RM40HIR', 'NSC-758406', '6-amino-2-methylheptan-2-ol hydrochloride', '6-amino-2-methylheptan-2-ol;hydrochloride', 'DTXSID9045891', 'Heptamyl tropfen', '2831RP', 'RP 2831', 'RP-2831', 'NCGC00095021-01', 'Coreptil', 'Delmiton', 'Heptylon tropfen', 'Hept-a-myl tropfen', 'DTXCID7025891', 'Heptaminol HCl', 'EA-85', 'SR-01000872644', 'EINECS 208-837-5', 'UNII-XB3RM40HIR', 'R.P. 2831', 'Prestwick_257', '2-Heptylamine, 6-hydroxy-6-methyl-, hydrochloride', 'Heptaminolhydrochlorid', 'Hept-a-myl (TN)', 'CAS-543-15-7', '6-Hydroxy-6-methyl-2-heptylamine Hydrochloride', 'SCHEMBL317122', 'SPECTRUM1503218', 'CHEMBL2107282', 'HMS1568C11', 'HMS1922I21', 'Pharmakon1600-01503218', 'HY-B1231', 'Tox21_111391', 'CCG-39314', 'HEPTAMINOL HYDROCHLORIDE [MI]', 'MFCD00013015', 'NSC758406', 'AKOS024348835', 'Tox21_111391_1', 'CS-4878', 'NSC 758406', 'HEPTAMINOL HYDROCHLORIDE [MART.]', 'HEPTAMINOL HYDROCHLORIDE [WHO-DD]', 'NCGC00095021-02', 'NCGC00178043-05', 'MS-22969', 'DB-052535', 'FT-0669129', 'D08038', 'F85260', 'HEPTAMINOL HYDROCHLORIDE [EP MONOGRAPH]', '6-AMINO-2-METHYL-HEPTAN-2-OL HYDROCHLORIDE', 'SR-01000872644-1', 'SR-01000872644-2', 'Q27293761', '2-HEPTANOL, 6-AMINO-2-METHYL-, HYDROCHLORIDE (1:1)', 'Heptaminol hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'heptaminol', 'Heptaminol (hydrochloride)', '543-15-7']	145.146664	1.2748000000000002	positive	mcebio	pluskal_mce_1D1_F23_id
WAWRKBQQBUDAMY-UHFFFAOYSA-N	WAWRKBQQBUDAMY	COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2c1ccc(N(C)C)c2	COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2c1ccc(N(C)C)c2	TMRM	['TMRM', '115532-49-5', '[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium', 'RHODAMINE II', 'CHEMBL2074883', 'SCHEMBL12310066', '3,6-Bis(dimethylamino)-9-[2-(methoxycarbonyl)phenyl]xanthylium', 'HY-D0984', 'AKOS040742751', 'CS-8118', '6-(Dimethylamino)-9-(2-methoxycarbonylphenyl)-3H-xanthene-3-ylidene-N,N-dimethyliminium', '115532-50-8', 'TMRM Perchlorate', 'Tetramethylrhodamine methyl ester perchlorate', '3,6-bis(dimethylamino)-9-(2-(methoxycarbonyl)phenyl)xanthylium perchlorate', '3,6-Bis(dimethylamino)-9-(2-(methoxycarbonyl)-phenyl)xanthylium percHlorate', 'Xanthylium, 3,6-bis(dimethylamino)-9-[2-(methoxycarbonyl)phenyl]-, perchlorate (1:1)', '[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium;perchlorate', 'N-(6-(Dimethylamino)-9-(2-(methoxycarbonyl)phenyl)-3H-xanthen-3-ylidene)-N-methylmethanaminium perchlorate', 'MFCD00274460', 'HY-D0984A', 'DTXSID70471905', 'RB3089', 'AKOS015908526', 'AKOS024258668', 'AM62668', 'Tetramethylrhodaminemethylesterperchlorate', 'AC-25822', 'AS-54423', 'T668T668', 'CS-0033442', 'FT-0687866', 'T3608', 'J-003300', 'Tetramethylrhodamine methyl ester perchlorate, >=95%', '3,6-bis(dimethyl-amino)-9-[2-(methoxycarbonyl)phenyl]xanthylium perchlorate', 'T668', 'TMRM', 'TMRM Perchlorate', '115532-50-8']	401.185969	3.3651100000000023	positive	mcebio	pluskal_mce_1D1_F23_id
NBMKJKDGKREAPL-DVTGEIKXSA-N	NBMKJKDGKREAPL	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	beclomethasone	['beclomethasone', 'Beclometasone', '4419-39-0', 'Beclometasona', 'Beclometasonum', 'Beclometasonum [INN-Latin]', 'Beclometasona [INN-Spanish]', 'Beclometasone [INN]', 'Beclometason', 'UNII-KGZ1SLC28Z', '9-Chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', 'KGZ1SLC28Z', 'BMJ 5800', 'EINECS 224-585-9', 'CHEBI:3001', 'MLS000028668', 'DTXSID5040750', '9alpha-Chloro-16beta-methylprednisolone', 'SMR000058899', 'BECLOMETASONE PROPIONATE', 'MLS001076089', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'DTXCID3020750', 'Beclometasone (INN)', 'NCGC00164402-01', 'Beclometasonum (INN-Latin)', '(11beta,16beta)-9-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '9alpha-Chloro-11beta,17alpha,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11beta,16beta)-', 'Beclometasona (INN-Spanish)', '9-Chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione (Beclometasone)', '(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'CAS-4419-39-0', 'Beclometasone [INN:BAN]', 'pulvinal', 'Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11.beta.,16.beta.)-', 'Beclometason (TN)', 'Opera_ID_1081', 'BECLOMETHASONE [MI]', 'SCHEMBL3183', 'Beclometasone-17-Propionate', 'Beclometasone-21-Propionate', 'CHEMBL1586', 'cid_20469', 'BECLOMETHASONE [VANDF]', 'BIDD:GT0556', 'BECLOMETASONE [WHO-DD]', 'GTPL7059', 'BCBcMAP01_000159', 'BDBM53488', 'A07EA07', 'AMY7469', 'D07AC15', 'R01AD01', 'R03BA01', '9alpha-Chloro-16beta-methyl-1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione', 'NBMKJKDGKREAPL-DVTGEIKXSA-N', 'HMS2233A18', 'EX-A4423', 'HY-B1540', 'Tox21_112116', 'MFCD00135614', 'AKOS037645177', 'Tox21_112116_1', 'CS-5872', 'SMP1_000039', 'NCGC00179392-03', 'AS-58067', 'NS00005005', 'C06842', 'D07495', 'F85436', 'A905224', 'SR-01000000273', 'SR-01000000273-4', '9-CHLORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE', 'Pregna-1,4-diene-3,20-dione,9-chloro-11,17,21-trihydroxy-16-methyl-, (11b,16b)-', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-glycoloyl-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'GXR', 'Beclometasone. Short expiry date due to chemical nature of component(s)', 'Beclometasone; (1R,2S,10S,11S,13S,14R,15S,17S)-1-Chloro-14-(2-glycoloyl)-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one', 'beclomethasone', 'Beclometasone', '4419-39-0']	408.170352	2.1650000000000005	both	mcebio	pluskal_mce_1D1_F23_id
HUCXKZBETONXFO-NJFMWZAGSA-N	HUCXKZBETONXFO	CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	teprenone	['teprenone', 'Geranylgeranylacetone', 'Tetraprenylacetone', 'Selbex', '6809-52-5', '3796-63-2', 'Teprenona', 'Teprenonum', 'Teprenonum [INN-Latin]', 'Teprenona [INN-Spanish]', 'UNII-S8S8451A4O', '(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one', '(5E,9E,13E)-Teprenone', '(5Z,9Z,13E)-Geranylgeranylacetone', '57B67OXM8F', '6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one', '(5Z,9Z,13Z)-Geranylgeranylacetone', '5,9,13,17-Nonadecatetraen-2-one, 6,10,14,18-tetramethyl-, (E,E,E)-', 'Geranylgeranyl acetone', '3879-24-1', '(5E,9E,13E)-6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetren-2-one', 'Teprenone [INN:JAN]', 'DTXSID6048620', 'CHEBI:31649', 'UNII-57B67OXM8F', 'Selbelle', '5,9,13,17-NONADECATETRAEN-2-ONE, 6,10,14,18-TETRAMETHYL-', 'NCGC00182034-01', 'CHEMBL79686', 'SCHEMBL157509', 'SCHEMBL157511', '(9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one', 'DTXCID9028546', 'HUCXKZBETONXFO-NJFMWZAGSA-N', 'DTXSID901166719', 'S8S8451A4O', 'Ea-0671', 'BCP11723', 'HY-B0779', 'Tox21_112960', 's5006', 'AKOS015894922', '(E,E,E)-GERANYLGERANYL ACETONE', 'CCG-267813', 'CS-3560', 'CAS-6809-52-5', 'E-671', 'SR-01000944917', 'Q-201789', 'Q7701388', 'SR-01000944917-1', '(5E,9E,13E)-6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetraen-2-one', '5,9,13,17-NONADECATETRAEN-2-ONE, 6,10,14,18-TETRAMETHYL-, (5E,9E,13E)-', 'E-0671', 'MFCD00869547', '(5E,9E,13E)-Geranylgeranylacetone', 'teprenone', '(5E,9E,13E)-Teprenone', '3796-63-2']	330.292266	7.501300000000008	missing	mcebio	pluskal_mce_1D1_F23_id
PXEZTIWVRVSYOK-UHFFFAOYSA-N	PXEZTIWVRVSYOK	CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O	CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O	4091-99-0	"['4091-99-0', 'H2DCFDA', '2-(3,6-diacetoxy-2,7-dichloro-9h-xanthen-9-yl)benzoic acid', '2,7-Dichlorodihydrofluorescein diacetate', 'Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-', ""2',7'-Dichlorodihydrofluorescein diacetate"", ""2',7'-Dichlorohydrofluorescein diacetate"", ""2',7'-Dichlorofluorescin diacetate"", '2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid', '2-[3,6-Bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]benzoic Acid', 'MFCD00128955', 'Benzoic acid, 2-(3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl)-', 'H2DCFDA(DCFH-DA)', 'DTXSID9063293', 'SCHEMBL12361545', 'PXEZTIWVRVSYOK-UHFFFAOYSA-N', 'BCP20268', 'HY-D0940', 's9687', 'AKOS015889059', '2,7-Dichlorodihydrofluoresceindiacetate', 'CS-7539', '2 inverted exclamation marka,7 inverted exclamation marka-Dichlorofluorescin diacetate', 'AS-72037', 'SY075534', 'FT-0610748', ""2',7'-Dichlorofluorescin diacetate, >=97%"", ""2',7'-Dichlorodihydrofluorescein diacetateDCFH-DA"", 'A873196', 'A03-0014', 'Q3026532', ""DCFH-DA; 2',7'-Dichlorodihydrofluorescein diacetate"", ""2',7'-Dichlorofluorescin Diacetate - CAS 4091-99-0"", '2-(2,7-Dichloro-3,6-diacetyloxy-9H-xanthen-9-yl)benzoic acid', 'H2DCFDA (2 inverted exclamation marka,7 inverted exclamation marka-dichlorodihydrofluorescein diacetate)', '2 7-DICHLOROFLUORESCIN DIACETATE FOR&', '4091-99-0', 'H2DCFDA', '4091-99-0']"	486.027308	3.7596200000000017	both	mcebio	pluskal_mce_1D1_F23_id
ARQXEQLMMNGFDU-JHZZJYKESA-N	ARQXEQLMMNGFDU	Cc1cc(=O)oc2c1ccc(OC1OC(C(=O)O)C(O)C(O)C1O)c2	Cc1cc(=O)oc2c1ccc(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c2	6160-80-1	['6160-80-1', '4-Methylumbelliferyl-beta-D-glucuronide', '4-Methylumbelliferyl glucuronide', '4-Methylumbelliferone glucuronide', '4-Methylumbelliferyl beta-glucuronide', '4-methylumbelliferone beta-d-glucuronide', '(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid', 'MolMap_000057', 'CHEBI:1904', '4-METHYLUMBELLIFERYL beta-D-GLUCURONIDE', '4-methylumbelliferyl--d-glucuronide', 'MFCD00036772', '4-Methylumbelliferyl-|A-D-glucuronide', '4-Methylumbelliferyl-beta-D-glucuronide hydrate', '4-Methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid', '.beta.-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl', 'hymecromone glucuronide', '4-Methylumbelliferyl b-D-glucuronide trihydrate', 'MUG trihydrate', 'b-D-Glucopyranosiduronic acid,4-methyl-2-oxo-2H-1-benzopyran-7-yl', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid', 'AC1L3MB1', 'AC1Q69Y2', '4-methylumbelliferyl b-d-glucuronide', 'EINECS 228-186-0', 'ST044517', '4-methylumbelliferylglucuronide', 'SCHEMBL110946', 'CHEMBL1592343', 'MUG Supplement, for microbiology', 'DTXSID10891502', 'HY-D0935', '4-Methylumbelliferyl ?-D-Glucuronide', 'AKOS016015769', 's10914', '4-Methylumbelliferyl beta -D-glucuronide', 'NCGC00142405-01', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxo-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid', '(2S,3S,4S,6S,5R)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yloxy)-2H-3,4,5,6 -tetrahydropyran-2-carboxylic acid', 'AS-74949', 'BP-58686', 'PD008008', '4-Methylumbelliferyl .beta.-D-glucuronide', '4-Methylumbelliferyl b-D-glucuronide hydrate', '4-Methylumbelliferyl-?-D-glucuronide hydrate', 'CS-0019450', 'NS00115976', '4-Methylumbelliferyl ss-D-glucuronide dihydrate', 'A901887', 'W-201743', 'Q27105523', '4-Methylumbelliferyl-beta-D-glucuronide, >=99.0% (HPLC)', '4-Methylumbelliferyl-beta-D-glucopyranosiduronic acid trihydrate', 'beta-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid', 'BBL102001', 'STL555799', '4-methyl-2-oxo-2H-chromen-7-yl beta-D-glucopyranosiduronic acid', '881005-91-0', '4-Methylumbelliferyl-β-D-glucuronide hydrate', '4-Methylumbelliferyl-(beta)-D-glucuronide hydrate', '4-Methylumbelliferyl-|A-D-glucuronide hydrate', '4-Methylumbelliferyl beta-D-glucuronide hydrate', '4-Methylumbelliferyl-beta-D-glucuronide H2O', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid;hydrate', 'MUGMUG', 'SCHEMBL1680059', 'HY-D0935A', 'DTXSID60584932', 'MFCD09039280', 'AKOS027276390', 'CS-7994', '4-Methylumbelliferyl-beta-D-glucuronid Hydrat 4-Methylumbelliferyl-beta-D-glucuronide Hydrate', 'AS-74507', 'PD100556', '4-Methylumbelliferyl-|A-D-glucuronide H2O', '4-Methylumbelliferyl-b-D-glucuronide hydrate', '4-Methylumbelliferyl-??-D-glucuronide hydrate', 'T73030', '4-Methylumbelliferyl-beta-D-glucuronide hydrate, BioXtra', '4-Methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid--water (1/1)', '4-Methylumbelliferyl-beta-D-glucuronide hydrate, suitable for fluorescence, >=99.0% (HPLC)', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid hydrate', '4-Methylumbelliferyl-beta-D-glucuronide hydrate, >=98% (HPLC), BioReagent, for identification of transformed plants', 'MUG', '6160-80-1', '4-Methylumbelliferyl-β-D-glucuronide hydrate', '881005-91-0']	352.079432	-0.6732300000000004	both	mcebio	pluskal_mce_1D1_F23_id
WZHJKEUHNJHDLS-QTGUNEKASA-N	WZHJKEUHNJHDLS	CN1CC(CNC(=O)OCc2ccccc2)CC2c3c4c(cn(C)c4ccc3)CC21	CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21	metergoline	"['metergoline', '17692-51-2', 'Liserdol', 'Metergolin', 'Methergoline', 'Metergolina', 'Metergolinum', 'FI 6337', 'FI-6337', '(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester', '1-Methyl-N-carbobenzyloxydihydro-D-lysergamin', 'MLS000069437', '1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline', '1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergoline', 'D-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline', 'SMR000059050', '(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl ester', 'CHEMBL19215', 'MCE', 'DTXSID5042584', 'CHEBI:64216', 'Metergoline (INN)', 'NSC-755878', 'NCGC00017257-09', 'METERGOLINE [INN]', '1501393LY5', '[(8beta)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester', 'Metergoline phenylmethyl ester', 'C25H29N3O2', 'N-Cbz-[(8beta)-1,6-Dimethylergolin-8-yl]methylamine', 'Metergolina [DCIT]', 'Metergolinum [Latin]', 'DTXCID3022584', 'Metergolina [Spanish]', 'benzyl {[(8alpha)-1,6-dimethylergolin-8-yl]methyl}carbamate', 'Metergoline [INN:BAN]', 'Substance 355/255', 'D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline benzyl ester', '(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid benzyl ester', 'Metergolinum [INN-Latin]', 'benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate', 'SR-01000000003', 'AHR 3009', 'EINECS 241-686-3', 'D-N-Carbobenzoxydihydro-1-methyllysergamine I', 'UNII-1501393LY5', 'Benzyl 1,6-dimethylergolin-8beta-ylmethylcarbamat', 'Prestwick_657', 'CAS-17692-51-2', 'D-N-Carboxydihydro-1-methyllysergamine I benzyl ester', 'METERGOLINE [MI]', 'Opera_ID_1642', 'Prestwick0_000364', 'Prestwick1_000364', 'Prestwick2_000364', 'Prestwick3_000364', 'Carbamic acid, ((1,6-dimethylergolin-8-beta-yl)methyl)-, benzyl ester', 'D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline I benzyl ester', 'Biomol-NT_000134', 'UPCMLD-DP151', 'Carbamic acid, (((8beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester', 'METERGOLINE [MART.]', 'Lopac0_000726', 'BSPBio_000487', 'GTPL133', 'METERGOLINE [WHO-DD]', 'cid_28693', 'MLS001148102', 'MLS002207142', 'SCHEMBL117882', 'REGID_for_CID_28693', 'SPBio_002408', 'BPBio1_000287', 'BPBio1_000537', 'UPCMLD-DP151:001', 'BDBM30704', 'WZHJKEUHNJHDLS-QTGUNEKASA-N', 'benzyl {[(8beta)-1,6-dimethylergolin-8-yl]methyl}carbamate', 'HMS1569I09', 'HMS2096I09', 'HMS2234H19', 'HMS3262A14', 'HMS3411I04', 'HMS3675I04', 'HMS3713I09', 'Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzyl ester', 'HY-B1033', 'Tox21_110808', 'Tox21_500726', 'HB1623', 'MFCD00153829', 'AKOS015889165', 'Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, benzyl ester', 'Tox21_110808_1', 'AT31965', 'CCG-204811', 'CS-4551', 'DB13520', 'KS-1369', 'LP00726', 'NSC 755878', 'SDCCGSBI-0050704.P002', 'Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester', 'NCGC00017257-05', 'NCGC00017257-06', 'NCGC00017257-07', 'NCGC00017257-08', 'NCGC00017257-10', 'NCGC00017257-11', 'NCGC00017257-14', 'NCGC00017257-19', 'NCGC00022834-04', 'NCGC00022834-05', 'NCGC00022834-06', 'NCGC00022834-07', 'NCGC00022834-08', 'NCGC00261411-01', 'EU-0100726', 'D07218', 'M 3668', 'EN300-18386599', 'SR-01000075561', 'Q6823517', 'SR-01000000003-2', 'SR-01000000003-4', 'SR-01000000003-5', 'SR-01000000003-6', 'SR-01000075561-1', 'BRD-K56699285-001-03-7', 'BRD-K56699285-001-18-5', '[(8?)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester', '[[(8beta)-1,6-Dimethylergolin-8-yl]-methyl]carbamic acid phenylmethyl ester', '(phenylmethyl) N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate', ""[(8<span class='symbol'>beta</span>)-1,6-Dimethylergolin-8-yl)methy l]carbamic acid phenylmethyl ester"", 'benzyl (((6aR,9S,10aR)-4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl)methyl)carbamate', 'benzyl N-{[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl}carbamate', 'N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamic acid (phenylmethyl) ester', 'N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamic acid benzyl ester', 'STL525769', 'Carbamic acid, N-[[(8b)-1,6-dimethylergolin-8-yl]methyl]-,phenylmethyl ester', 'metergoline', 'Metergoline', '17692-51-2']"	403.225977	3.472150000000002	positive	mcebio	pluskal_mce_1D1_F23_id
NUZWLKWWNNJHPT-UHFFFAOYSA-N	NUZWLKWWNNJHPT	O=C1c2c(cccc2O)Cc2c1c(O)ccc2	O=C1c2c(cccc2O)Cc2c1c(O)ccc2	anthralin	['anthralin', 'Dithranol', '1143-38-0', '1,8-Dihydroxyanthrone', 'Cignolin', '1,8-Dihydroxy-9-anthrone', 'Chrysodermol', 'Cigthranol', '1,8-Dihydroxyanthracen-9(10H)-one', '9(10H)-Anthracenone, 1,8-dihydroxy-', 'Batridol', 'Psoriacid-Stift', 'Anthra-Derm', 'Drithoscalp', 'Derobin', 'DrithoCreme', 'Lasan', 'Batidrol', 'Psodadrate', 'Psoriacide', 'Anthrone, 1,8-dihydroxy-', '1,8-dihydroxy-10H-anthracen-9-one', 'Dithranolum', 'Anthraderm', 'Dermaline', '1,8-DIHYDROXY-9(10H)-ANTHRACENONE', 'Zithranol-RR', 'CCRIS 628', 'NSC 43970', 'Anthraline', 'NSC 629313', 'CHEBI:37510', 'UNII-U8CJK0JH5M', 'Dithranolum [INN-Latin]', 'U8CJK0JH5M', 'EINECS 214-538-0', 'Anthralin (USP)', 'Anthralin [USP]', 'Dithranol [INN]', 'NSC-43970', 'NSC-629313', 'BRN 2054360', 'CCRIS 5592', 'DTXSID7024538', 'MFCD00053409', 'NSC629313', 'NSC 403736', 'BRN 1976792', 'CHEMBL46469', 'DTXCID504538', 'Dithranol (INN)', '4-06-00-07602 (Beilstein Handbook Reference)', 'NSC43970', 'NCGC00091330-01', 'DITHRANOL (IARC)', 'DITHRANOL [IARC]', 'Dithranolum (INN-Latin)', '1,8-dihydroxy-9,10-dihydroanthracen-9-one', '1,8-Dihydroxy-9(10H)-anthracenone;Anthralin', 'DITHRANOL (MART.)', 'DITHRANOL [MART.]', 'ANTHRALIN (USP-RS)', 'ANTHRALIN [USP-RS]', 'DITHRANOL (EP IMPURITY)', 'DITHRANOL [EP IMPURITY]', 'DITHRANOL (EP MONOGRAPH)', 'DITHRANOL [EP MONOGRAPH]', 'ANTHRALIN (USP MONOGRAPH)', 'ANTHRALIN [USP MONOGRAPH]', 'Dihydroxyanthranol', 'CAS-1143-38-0', 'Anthralin (Dithranol)', 'SR-05000002011', '1,8 Dihydroxy 9 anthrone', 'cignoline', 'Ditranol', 'Zithranol', 'Prestwick_528', 'Anthralin, Dithranol', 'Dithranol  ,(S)', 'BATRIDROL', 'Anthrone,8-dihydroxy-', 'Spectrum_000056', '1,8-dihydroxy-anthrone', 'ANTHRADERM (TN)', 'ANTHRALIN [MI]', 'Spectrum2_000111', 'Spectrum3_000304', 'Spectrum4_000151', 'Spectrum5_000820', 'ANTHRALIN [VANDF]', 'Epitope ID:114081', '1,8-dihydroxy-9-anthrane', 'cid_2202', 'DITHRANOL [WHO-DD]', 'DITHRANOL [WHO-IP]', 'SCHEMBL3197', 'BSPBio_001868', 'KBioGR_000622', 'KBioSS_000436', 'MLS001332632', 'MLS002415712', '1,8,9-Trihydroxyanthracene;', 'DivK1c_000021', 'SPECTRUM1500127', 'SPBio_000122', 'Dithranol, >=90% (HPLC)', 'HMS500B03', 'KBio1_000021', 'KBio2_000436', 'KBio2_003004', 'KBio2_005572', 'KBio3_001368', 'NUZWLKWWNNJHPT-UHFFFAOYSA-', 'D05AC01', 'NINDS_000021', 'HMS1920E07', 'HMS2091K07', 'HMS2271B09', 'HMS3715H19', 'Pharmakon1600-01500127', 'HY-B0738', '9(10H)-Anthracenone,8-dihydroxy-', 'Tox21_111115', 'Tox21_201851', 'Tox21_300290', 'BDBM50041802', 'CCG-38920', 'NSC755873', 's4590', '1,8-dihydroxy-9-(10H)anthracenone', 'AKOS015914122', 'Tox21_111115_1', 'DB11157', 'KS-5183', 'NSC-755873', 'IDI1_000021', '1,8-Dihydroxy-9(10H)-anthracenone #', 'NCGC00091330-02', 'NCGC00091330-03', 'NCGC00091330-04', 'NCGC00091330-05', 'NCGC00091330-07', 'NCGC00253941-01', 'NCGC00259400-01', 'AC-14842', 'NCI60_004019', 'SBI-0051286.P003', 'FT-0625372', 'NS00005038', 'C06831', 'D00233', 'D97650', 'AB00051916_07', 'A803172', 'EN300-18537628', 'Q419397', 'SR-05000002011-1', 'SR-05000002011-2', 'W-108602', 'Dithranol, European Pharmacopoeia (EP) Reference Standard', 'Anthralin, United States Pharmacopeia (USP) Reference Standard', 'Anthralin (Dithranol), Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2', 'DB-060606', 'anthralin', 'Dithranol', '1143-38-0']	226.062994	1.0893399999999998	missing	mcebio	pluskal_mce_1D1_F23_id
IYZXGLGVLYBKAI-UHFFFAOYSA-N	IYZXGLGVLYBKAI	Nc1c(S(=O)(=O)O)cc(Nc2cc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)cc2)c2c1C(=O)c1ccccc1C2=O	Nc1c(S(=O)(=O)O)cc(Nc2cc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)cc2)c2c1C(=O)c1ccccc1C2=O	UNII-M50YL7ZLBC	['UNII-M50YL7ZLBC', 'M50YL7ZLBC', '72696-54-9', '1-Amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid', '2-Anthracenesulfonic acid, 1-amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-', '1-Amino-4-[[4-[[4-chloro-6-[[3(or 4)-sulfophenyl]amino]-1,3,5-triazin-2-yl]amino]-3-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid', '1-Amino-4-[[4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-3-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid', 'Lopac0_001054', 'CHEMBL1160025', 'SCHEMBL13856914', 'DTXSID301015683', 'Q27283495', '1-Amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid', '12236-82-7', 'Procion Blue HB', 'Reactive Blue 2', 'UNII-M50YL7ZLBC', 'Procion Blue HB', '12236-82-7']	773.007145	0.6463600000000023	missing	mcebio	pluskal_mce_1D1_F24_id
SHIBSTMRCDJXLN-KCZCNTNESA-N	SHIBSTMRCDJXLN	CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	Digoxigenin	['Digoxigenin', '1672-46-4', 'Lanadigenin', 'Digoxigenine', 'CHEBI:42098', 'Card-20(22)-enolide, 3,12,14-trihydroxy-, (3beta,5beta,12beta)-', 'NQ1SX9LNAU', 'DTXSID6051778', '3beta,12beta,14-Trihydroxy-5beta,20(22)-cardenolide', '4-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', '3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide', 'Card-20(22)-enolide, 3,12,14-trihydroxy-, (3ss,5ss,12ss)-', 'HSDB 7108', '3beta,12beta,14beta,21-Tetrahydroxy-20(22)-norcholenic acid lactone', 'SR-01000841253', 'UNII-NQ1SX9LNAU', 'EINECS 216-806-2', 'BRN 0096479', 'Lanadigigenin', '1lke', 'CAS-1672-46-4', '3-beta,12-beta,14-Trihydroxy-card-20(22)-enolide', '3-beta,12,14-Trioxy-digen-(20:22)-olid [German]', '3-beta,12,14-Trioxy-carden-(20:22)-olid [German]', 'Cardogenen-(20:22)-triol-(3-beta,12,14) [German]', '4j8t', '4j9a', '(3beta,5beta,12beta)-3,12,14-Trihydroxycard-20(22)-enolide', 'DIGOXIGENIN [MI]', 'Prestwick0_000883', 'Prestwick1_000883', 'Prestwick2_000883', 'Prestwick3_000883', 'DIGOXIGENIN [HSDB]', 'bmse000735', 'Epitope ID:180303', '3-beta,12,14-Trioxy-carden-(20:22)-olid', '3-beta,12,14-Trioxy-digen-(20:22)-olid', 'delta-sup(20:22)-3-beta,12-beta,14,21-Tetrahydroxynorcholenic acid lactone', 'CHEMBL1153', 'SCHEMBL21105', 'BSPBio_000666', '5-18-04-00380 (Beilstein Handbook Reference)', 'MLS002154050', 'SPBio_002885', 'BPBio1_000734', 'CARDOGENEN-(20:22)-TRIOL-(3-beta,12,14)', 'Digoxigenin, analytical standard', 'DTXCID9030333', 'SHIBSTMRCDJXLN-KCZCNTNESA-N', 'BDBM225707', 'CS337', 'HMS1570B08', 'HMS2097B08', 'HMS2233P09', 'HMS3714B08', 'HY-B1025', 'Tox21_303893', '5-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-', 'LMST01120008', 'AKOS015915909', 'Card-20(22)-enolide, 3,12,14-trihydroxy-, (3-beta,5-beta,12-beta)-', 'CCG-220883', 'CS-4542', 'DB03671', 'DIGOXIN IMPURITY C [EP IMPURITY]', 'NCGC00017309-03', 'NCGC00142481-02', 'NCGC00357149-01', 'AS-79043', 'SMR001233370', 'AB00513944', 'NS00025482', 'F85214', 'AB00513944_05', 'A937306', 'Q420728', '5beta,20(22)-Cardenolide-3beta,12beta,14-triol', 'J-010346', 'SR-01000841253-2', 'SR-01000841253-3', 'BRD-K18619710-001-03-7', 'Digoxigenin, European Pharmacopoeia (EP) Reference Standard', '(3alpha,5beta,8alpha,12beta)-3,12,14-trihydroxycard-20(22)-enolide', '3.BETA.,12.BETA.,14-TRIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE', 'Card-20(22)-enolide, 3,12,14-trihydroxy-, (3.beta.,5.beta,12.beta.)-', '4-((3S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '3|A-Digoxigenin', 'MFCD00871861', 'Digoxigenin', 'Digoxigenin', '1672-46-4']	390.240624	2.5751000000000013	both	mcebio	pluskal_mce_1D1_F24_id
RARSHUDCJQSEFJ-UHFFFAOYSA-N	RARSHUDCJQSEFJ	CCC(=O)c1ccc(O)cc1	CCC(=O)c1ccc(O)cc1	4'-Hydroxypropiophenone	"[""4'-Hydroxypropiophenone"", '70-70-2', 'Paroxypropione', '4-Hydroxypropiophenone', '1-(4-hydroxyphenyl)propan-1-one', 'p-Hydroxypropiophenone', 'Mepal', 'Paroxypropion', 'Frenantol', 'Frenohypon', 'Profenone', 'Proxiphenon', 'Paroxon', 'p-Propiophenol', 'p-Propionylphenol', '1-Propanone, 1-(4-hydroxyphenyl)-', 'Hypophenon', 'Possipione', 'Sterofenon', 'Frenormon', 'Hypostat', 'Ibiopopp', 'Frenon', 'Bio-fren', '4-Propionylphenol', 'p-Oxypropiophenone', '1-(4-Hydroxyphenyl)-1-propanone', 'Paraoxypropiophenone', 'Usaf ek-3302', 'p-Hydroxyphenyl-1-propanone', 'Ethyl p-hydroxyphenyl ketone', 'H 365', 'H-365', '1-(p-Hydroxyphenyl)-1-propanone', ""Propiophenone, 4'-hydroxy-"", '1-(4-Hydroxy-phenyl)-propan-1-one', 'B-360', 'NSC-2834', 'B 360', 'MFCD00002361', 'MLS000069406', 'CHEMBL312311', 'DTXSID8023426', 'CHEBI:32352', 'X9952001TG', 'Paroxypropione (INN)', 'NCGC00018097-04', 'NCGC00018097-06', 'SMR000059092', 'WLN: QR DV2', 'PAROXYPROPIONE [INN]', 'p-Hydroxypropiophenone (JAN)', 'DTXCID103426', 'Parossipropione', 'Paroxypropionum', 'Paroxipropiona', 'Possipion', 'Parossipropione [DCIT]', 'P-HYDROXYPROPIOPHENONE [JAN]', 'Paroxypropione [INN:DCF]', 'CAS-70-70-2', 'Paroxypropionum [INN-Latin]', 'Paroxipropiona [INN-Spanish]', 'para-Hydroxypropiophenone', 'NSC 2834', 'EINECS 200-743-2', 'BRN 0907511', 'AI3-03719', 'P.O.P.', 'UNII-X9952001TG', '4-Propanoylphenol', 'p-Hydroxypropiophenon', 'VANATONE', '4-Hydroxypropiophenon', '4-hydroxy propiophenone', '4`-Hydroxypropiophenone', ""4'-hydroxy-propiophenone"", ""4''-Hydroxypropiophenone"", 'Opera_ID_1001', 'PAROXYPROPIONE [MI]', 'Ethyl 4-Hydroxyphenyl Ketone', '4-08-00-00441 (Beilstein Handbook Reference)', 'CHLORHEXIDINEDIGLUCONATE', 'SCHEMBL440470', '4?-HYDROXYPROPIOPHENONE', 'PAROXYPROPIONE [MART.]', ""4'-Hydroxypropiophenone, 98%"", 'F1995-0235', 'PAROXYPROPIONE [WHO-DD]', 'NSC2834', 'HMS2235G15', 'HMS3264A14', 'HMS3372E08', 'Pharmakon1600-01506169', '1-(4-hydroxyphenyl)-propan-1-one', 'BCP26379', 'HY-B1353', 'NSC33949', 'Tox21_110822', 'AC7855', 'BBL011845', 'BDBM50177402', 'NSC-33949', 'NSC760386', 's5396', 'STK397478', 'AKOS000120374', 'Tox21_110822_1', 'CCG-214030', 'CS-7973', 'NSC-760386', 'NCGC00018097-01', 'NCGC00018097-02', 'NCGC00018097-03', 'NCGC00018097-05', 'NCGC00022475-03', 'NCGC00022475-04', 'AC-10985', 'AS-12055', 'SY003666', 'H0299', 'NS00003309', 'EN300-21481', 'D01870', '4 inverted exclamation mark -Hydroxypropiophenone', '4 inverted exclamation marka-Hydroxypropiophenone', 'AB00384258_14', 'AF-676/00077028', 'SR-01000002967', 'SR-01000002967-2', 'W-104544', 'BRD-K07441213-001-14-8', 'Q19598411', 'Z104499156', 'FT-0618741', ""4'-Hydroxypropiophenone"", 'Paroxypropione', '70-70-2']"	150.06808	1.46778	negative	mcebio	pluskal_mce_1D1_F24_id
ISQRJFLLIDGZEP-CMWLGVBASA-N	ISQRJFLLIDGZEP	O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12	O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12	Sophoricoside	"['Sophoricoside', '152-95-4', 'Genistein sophoricoside', '5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one', 'Genistein sophoricoside [MI]', ""5',7'-Dihydroxy-4'-glucosyloxyisoflavone"", 'CHEMBL486626', 'J0407L5MGM', '5,7-dihydroxy-3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one', 'UNII-J0407L5MGM', ""GENISTEIN-4'-O-GLUCOSIDE"", 'Sophoricoside,(S)', ""Genistein, 4'-beta-D-glucopyranoside"", 'Genistein-4?-O-glucoside', 'SCHEMBL1156059', 'CHEBI:188772', 'ISQRJFLLIDGZEP-CMWLGVBASA-N', 'DTXSID601017840', 'HY-N0423', ""Genistein 4'-Beta-D-glucopyranoside"", '4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl beta-D-glucopyranoside', 'BDBM50242276', 'MFCD01075138', 'MFCD01084295', 'STK918164', '3,4,5-trihydroxy-6-(hydroxymethyl)', 'AKOS000272974', 'AC-7997', '4H-1-Benzopyran-4-one, 3-(4-(beta-D-glucopyranosyloxy)phenyl)-5,7-dihydroxy- sophoricoside', 'NCGC00142616-01', '3-{4-[(2S,4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yloxy)]phenyl}-5,7-dihydroxychromen-4-one', 'AS-12103', 'XG161814', 'CS-0008948', ""GENISTEIN, 4'-.BETA.-D-GLUCOPYRANOSIDE"", '5,7-dihydroxy-3-(4-((2S,3R,4S,5S,6R)-', 'Q-100181', 'Q7563141', 'W-201364', 'tetrahydro-2H-pyran-2-yloxy)phenyl)-4H-chromen-4-one', '100455-45-6', '4H-1-BENZOPYRAN-4-ONE, 3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-5,7-DIHYDROXY- SOPHORICOSIDE', 'FT-0654659', '(2S)-N-Boc-5-methylpyrrolidine-2-carboxylicacid', 'Sophoricoside', 'Sophoricoside', '152-95-4']"	432.105647	-1.245880000000001	both	mcebio	pluskal_mce_1D1_F24_id
VDHAWDNDOKGFTD-MRXNPFEDSA-N	VDHAWDNDOKGFTD	CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12	C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12	Cinacalcet	['Cinacalcet', '226256-56-0', 'AMG 073', 'AMG073', 'AMG-073', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'KRN1493', 'UNII-UAZ6V7728S', 'Cinacalcet (USAN)', 'UAZ6V7728S', 'CHEBI:48390', 'HSDB 7318', 'KRN-1493', 'N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', 'N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'DTXSID8048286', 'N-((1R)-1-(1-Naphthyl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'N-[(1r)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', 'CINACALCET [USAN]', 'N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', '(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine', 'Cinacalcet [INN]', '[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine', '1-Naphthalenemethanamine, alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-, (alphaR)-', 'CNC', 'NCGC00181002-01', 'cinacalcetum', 'Cinacalcet [USAN:INN:BAN]', '(R)-alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-1-naphthalenemethane amine', 'YP4', 'CINACALCET [MI]', 'CINACALCET [HSDB]', 'CINACALCET [VANDF]', 'CINACALCET [WHO-DD]', 'SCHEMBL71876', 'CINACALCET [EMA EPAR]', 'GTPL3308', 'CHEMBL1201284', 'Cinacalcet See also C441800', 'DTXCID3028261', 'H05BX01', 'AMY13665', 'BCP07181', 'BDBM50416875', 's5191', 'AKOS015909821', 'AC-8974', 'CS-0287', 'DB01012', 'NCGC00181002-02', 'NCGC00181002-03', 'NCGC00181002-05', 'BS-16242', 'HY-70037', 'NS00004927', 'D03504', 'EN300-220098', 'AB01274759-01', 'AB01274759_02', 'Q193978', 'J-520046', '(R)-N-(3-(3-trifluoromethylphenyl)propyl)-1-(1-naphthyl)ethylamine', '1-NAPHTHALENEMETHANAMINE, .ALPHA.-METHYL-N-(3-(3-(TRIFLUOROMETHYL)PHENYL)PROPYL)-, (.ALPHA.R)-', '1025064-29-2', 'ACT06726', 'Cinacalcet', 'Cinacalcet', '226256-56-0']	357.170434	5.549450000000005	positive	mcebio	pluskal_mce_1D1_F24_id
WXCXUHSOUPDCQV-UHFFFAOYSA-N	WXCXUHSOUPDCQV	CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)cc3)C(=O)C2(C)C)cc1	CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)cc3)C(=O)C2(C)C)cc1	Enzalutamide	['Enzalutamide', '915087-33-1', 'MDV3100', '4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluoro-N-methylbenzamide', 'MDV-3100', 'MDV 3100', 'Enzalutamide (MDV3100)', 'XTANDI', 'MDV3100 (Enzalutamide)', 'UNII-93T0T9GKNU', '93T0T9GKNU', 'CHEBI:68534', 'DTXSID10912307', '4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-methylbenzamide', '4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluoro-N-methylbenzamide', 'Benzamide, 4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl)-2-fluoro-N-methyl-', '4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide', 'Enzalutamide [USAN]', 'Enzalutamide [USAN:INN]', 'enzalutamidum', 'Enzalutamida', 'C21H16F4N4O2S', '4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-2-fluoro-N-methylbenzamide', 'Xtandi (TN)', 'ENZALUTAMIDE [MI]', 'Enzalutamide; MDV3100', 'Enzalutamide (JAN/USAN)', 'ENZALUTAMIDE [INN]', 'ENZALUTAMIDE [JAN]', 'MDV3100, AldrichCPR', 'ENZALUTAMIDE [VANDF]', 'Enzalutamide (MDV3100)?', 'MDV 3100 (Enzalutamide)', 'MLS006010067', 'ENZALUTAMIDE [WHO-DD]', 'SCHEMBL189749', 'GTPL6812', 'CHEMBL1082407', 'ASP9785', 'EX-A046', 'L02BB04', 'BCPP000169', 'DTXCID301341329', 'ENZALUTAMIDE [ORANGE BOOK]', 'HMS3654L07', 'HMS3672M13', 'HMS3744C19', 'NC-54', 'AMY10296', 'ASP-9785', 'BCP02361', 'BDBM50425732', 'MFCD14155804', 'NSC755605', 'NSC766085', 's1250', 'AKOS015851022', 'MDV-3100;Enzalutamide;MDV 3100', 'BCP9000901', 'CCG-264879', 'CS-0317', 'DB08899', 'NSC-755605', 'NSC-766085', 'SB20413', 'NCGC00263120-01', '4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl)-2-fluoro-N-methyl-benzamide', 'AC-26924', 'AS-17047', 'Benzamide,4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methyl-', 'HY-70002', 'MDV3100, 95%', 'SMR004701227', 'FT-0670957', 'NS00040668', 'SW219288-1', 'A25302', 'D10218', 'AB01565849_02', 'EN300-20605530', 'SR-01000941580', 'J-519668', 'Q1996756', 'SR-01000941580-1', 'BRD-K56851771-001-01-9', 'Benzamide, 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methyl-; 4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methylbenzamide; Enzalutamide; MDV 3100; Xtandi', 'BBL102957', 'STL556766', '4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-imidazolidin-1-yl]-2-fluoro-N-methyl-benzamide', 'Enzalutamide', 'Enzalutamide', '915087-33-1']	464.09301	3.067130000000001	negative	mcebio	pluskal_mce_1D1_F24_id
NUKUMXUIWPGENW-UHFFFAOYSA-N	NUKUMXUIWPGENW	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c1c(N=C=S)ccc2	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c1c(N=C=S)ccc2	3326-31-6	"['3326-31-6', '6-fluorescein isothiocyanate', ""3',6'-Dihydroxy-6-isothiocyanatospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one"", ""3',6'-dihydroxy-7-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one"", 'GV8X3YGM7Q', 'Fluorescein 4-isothiocyanate', ""3',6'-Dihydroxy-4-isothiocyanato-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", ""3',6'-Dihydroxy-4-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-4-isothiocyanato-"", ""3',6'-Dihydroxy-6-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one"", 'UNII-GV8X3YGM7Q', 'UNII-360X6ZS9ZB', 'SCHEMBL16544', 'AKOS040741008', 'HY-66020', 'PD012215', 'A897913', 'Q27256505', ""3',6'-Dihydroxy-5(or 6)-isothiocyanatospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one"", 'Fluorecein-4-isothiocyanate', '3,6-Dihydroxy-6-isothiocyanatospiro[isobenzofuran-1(3H),9-[9H]xanthen]-3-one', '6-FITC', '3326-31-6', '6-FITC', '3326-31-6']"	389.035793	1.95101	missing	mcebio	pluskal_mce_1D1_F24_id
NTSBZVCEIVPKBJ-UHFFFAOYSA-N	NTSBZVCEIVPKBJ	O=C1Cc2c([nH]c3c2cc(Br)cc3)-c2c(cccn2)N1	O=C1Cc2c([nH]c3c2cc(Br)cc3)-c2c(cccn2)N1	1-Azakenpaullone	"['1-Azakenpaullone', '676596-65-9', 'azakenpaullone', '1-AKP', ""9-bromo-7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indol-6(5H)-one"", ""9-bromo-7,12-dihydro-pyrido[3',2':2,3]azepino[4,5-b]indol-6(5H)-one"", 'Kinome_3492', 'SCHEMBL378920', 'BDBM7497', 'CHEMBL336961', 'GTPL8018', 'DTXSID8042686', 'CHEBI:131490', 'HMS3229B07', 'HMS3653A17', 'HMS3886N11', 'BCP21061', 's7193', '1-Azakenpaullone, >=97% (HPLC)', 'AKOS030240424', 'CCG-267787', 'SB19270', 'NCGC00386322-01', 'AS-77872', 'HY-59090', '1-Azakenpaullone - CAS 676596-65-9', 'CS-0006598', 'FT-0662368', 'SW220021-1', 'D95573', 'Q27070802', '14-bromo-3,8,18-triazatetracyclo[9.7.0.0;{2,7}.0;{12,17}]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one', '14-bromo-3,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one', 'A14303', '8,9-(5-Bromo-1,2-phenyleneimino)-6,7-dihydro-5H-pyrido[3,2-b]azepine-6-one', '1-Azakenpaullone', '1-Azakenpaullone', '676596-65-9']"	327.000724	2.24324	positive	mcebio	pluskal_mce_1D1_F24_id
RGCKGOZRHPZPFP-UHFFFAOYSA-N	RGCKGOZRHPZPFP	O=C1c2ccccc2C(=O)c2c1ccc(O)c2O	O=C1c2ccccc2C(=O)c2c1ccc(O)c2O	Alizarin	['Alizarin', '72-48-0', 'Alizarin Red', '1,2-dihydroxyanthracene-9,10-dione', 'Mordant Red 11', '1,2-Dihydroxyanthraquinone', 'Alizarin B', 'Turkey Red', '1,2-Dihydroxy-9,10-anthracenedione', 'ALIZARINE', '1,2-Anthraquinonediol', 'Alizarina', 'Alizarine Red', 'Eljon Madder', 'Alizarine B', 'Alizarine NAC', 'Alizarine Red B', 'Alizarine Red L', 'Alizerine NAC', 'Eljon Madder M', '1,2-Dihydroxy-9,10-anthraquinone', 'Alizarine 3B', 'Alizarine L paste', 'Alizarine Red IP', 'Turkey Red W', 'Alizarine indicator', 'Alizarine Red B2', 'Certiqual Alizarine', 'Alizarine Red IPP', 'Alizerine Red IPP', 'Mitsui Alizarine B', 'Sanyo Carmine L2B', 'Mitsui Alizarine BS', 'Certiqual Alizarine D', 'Alizarine Lake Red 2P', 'Alizarine Lake Red 3P', 'Alizarine Lake Red IPX', 'C.I. Mordant Red 11', '1,2-Dihydroxyanthra-9,10-quinone', 'C.I. Mordant Red 11C', 'D And C Orange Number 15', 'D and C Orange Number 15D', 'Deep Crimson Madder 10821', 'Deep Crimson Madder 10821E', '1,2-Dihydroxyanthrachinon', 'Anthraquinonic', 'C.I. 58000', '1,2-Dihydroxy anthraquinone', 'Alizarine paste 20% bluish', '9,10-Anthracenedione, 1,2-dihydroxy-', 'Alizarine Paste 20 percent Bluish', 'C.I. 58000C', '1,2-Dihydroxy-anthraquinone', 'D and C Orange No. 15', 'CCRIS 3530', 'Anthraquinone, 1,2-dihydroxy-', 'CHEBI:16866', 'NSC7212', 'CI 58000', 'NSC 7212', 'EINECS 200-782-5', 'UNII-60MEW57T9G', 'BRN 1914037', '60MEW57T9G', '1322-60-7', 'DTXSID5045960', 'AI3-18244', 'NSC-7212', 'MFCD00001201', '1,2-dihydroxy-9,10-dihydroanthracene-9,10-dione', 'DIHYDROXY-9,10-ANTHRACENEDIONE', 'CHEMBL55814', 'DTXCID3025960', 'ROUGE COVALAC W 3514', '4-08-00-03256 (Beilstein Handbook Reference)', 'Az', 'D&C ORANGE NO. 15 (DELISTED)', 'NCGC00095227-01', 'Alizarinprimeveroside', 'Turkey Red (VAN)', 'CAS-72-48-0', '1,2-Dihydroxyanthrachinon [Czech]', 'Hystazarin', 'Pincoffin', 'Alizarin (C.I. 58000)', 'Alizarin, p.a.', 'Sanyo Carmine l2BT', 'ATHRAQUINONES A', 'Spectrum_000386', 'SpecPlus_000320', '9, 1,2-dihydroxy-', 'ALIZARIN [MI]', 'Spectrum2_000397', 'Spectrum3_000262', 'Spectrum4_001555', 'Spectrum5_000150', 'Epitope ID:116187', 'SCHEMBL18614', 'BSPBio_001704', 'CBDivE_014227', 'KBioGR_002050', 'KBioSS_000866', 'SPECTRUM210850', 'MLS002207283', 'DivK1c_006416', 'Alizarin, Dye content 97 %', 'SPBio_000613', 'KBio1_001360', 'KBio2_000866', 'KBio2_003434', 'KBio2_006002', 'KBio3_001204', 'CI 58000 [INCI]', 'HMS1923C03', 'HMS3651P05', '1,10-dihydroxy-2,9-anthraquinone', '2,9-dihydroxy-1,10-anthraquinone', '9,10-dihydroxy-1,2-anthraquinone', 'HY-N0563', 'Tox21_111486', 'BDBM50206434', 'CCG-38668', 's2526', 'AKOS001639988', 'Tox21_111486_1', '?1,2-Dihydroxy-9,10-anthracenedione', '1,2-Dihydroxyanthra-9,10-quinone #', 'FS-3935', 'LN: L C666 BV IVJ EQ FQ1', 'SDCCGMLS-0066502.P001', 'NCGC00095227-02', 'NCGC00095227-03', 'NCGC00095227-04', 'NCGC00095227-06', '1,2-bis(oxidanyl)anthracene-9,10-dione', 'AC-11708', 'NCI60_041501', 'SMR001306798', 'SY012985', 'CS-0009103', 'D0242', 'FT-0621965', 'NS00013520', 'SW101224-2', 'C01474', 'EN300-136088', 'F17721', 'A837539', 'AE-641/00185064', 'Q267813', 'SR-05000002485', 'SR-05000002485-1', 'W-104489', 'BRD-K73191876-001-04-7', 'F0905-1727', 'InChI=1/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18', 'crimson madder', 'rose madder', 'alizarin crimson', 'BBL027327', 'STK801841', 'Alizarin', 'Alizarin', '72-48-0']	240.042259	0.7295399999999996	negative	mcebio	pluskal_mce_1D1_F24_id
WXHUQVMHWUQNTG-JSWHPQHOSA-N	WXHUQVMHWUQNTG	CC(=O)OC(C(O)CC(C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1)C(C)(C)O	CC(=O)O[C@H]([C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C(C)(C)O	alisol A 24-acetate	['alisol A 24-acetate', '18674-16-3', 'CHEMBL3121587', 'Alisol A (24-acetate)', '[(3R,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate', 'Alisol A monoacetate', 'Alisol A,24-acetate', 'Alisol A 24-monoacetate', 'HY-N0853A', 'BDBM50528872', 'AKOS030632795', 'CS-3651', 'AC-35111', 'AS-57133', '1ST179188', 'Alisol A 24-acetateAlisol A (24-acetate); [(3R,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate', 'MFCD30478880', 'Alisol A 24-monoacetate; Alisol A monoacetate', 'alisol A 24-acetate', 'Alisol A 24-acetate', '18674-16-3']	532.376389	5.365300000000007	both	mcebio	pluskal_mce_1D1_F24_id
JDVOIBFEFVKUPL-UHFFFAOYSA-N	JDVOIBFEFVKUPL	Brc1ccc(CSc2nc3ccccc3o2)cc1	Brc1ccc(CSc2nc3ccccc3o2)cc1	100874-08-6	['100874-08-6', '2-((4-Bromobenzyl)thio)benzo[d]oxazole', 'SB 4', 'BMP signaling agonist sb4', '2-(4-Bromobenzylsulfanyl)benzoxazole', '2-[[(4-Bromophenyl)methyl]thio]benzoxazole', '2-[(4-bromophenyl)methylsulfanyl]-1,3-benzoxazole', 'BMP agonist sb4', 'SB 4 (Eticovo)', 'CHEMBL484491', 'SB?4', 'GLXC-26977', 'HMS1585K19', 'EX-A4579', 'MFCD01603921', 'AKOS001664820', 'CCG-114431', 'BS-14157', 'HY-124697', 'CS-0087349', 'D81479', 'Z19652061', 'ALBB-035564', 'benzoxazole, 2-[[(4-bromophenyl)methyl]thio]-', '100874-08-6', 'BMP signaling agonist sb4', '100874-08-6']	318.966647	4.291460000000003	positive	mcebio	pluskal_mce_1D1_G1_id
BDBWQANRZRCMMD-LJQANCHMSA-N	BDBWQANRZRCMMD	O=C(Nc1c(F)cc(F)cc1)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	O=C(Nc1c(F)cc(F)cc1)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	2101517-69-3	['2101517-69-3', 'BL-918', '(R)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-N-(2,4-difluorophenyl)-2-phenylacetamide', 'BL 918 - Bio-X', 'BL 918', '(2R)-2-({[3,5-bis(trifluoromethyl)phenyl]carbamothioyl}amino)-N-(2,4-difluorophenyl)-2-phenylacetamide', 'BL-918-Bio-X', '7L84SG8RV6', 'TQR0770', 'BDBWQANRZRCMMD-LJQANCHMSA-N', 'BL918', 'EX-A3463', 'MFCD31693829', 'AKOS040759368', 'BB165666', 'MS-29857', 'HY-124729', 'CS-0087469', 'D81630', 'EN300-1725989', '(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-(2,4-difluorophenyl)-2-phenylacetamide', '(alphaR)-alpha-[[[[3,5-Bis(trifluoromethyl)phenyl]amino]thioxomethyl]amino]-N-(2,4-difluorophenyl)benzeneacetamide', 'Benzeneacetamide, alpha-[[[[3,5-bis(trifluoromethyl)phenyl]amino]thioxomethyl]amino]-N-(2,4-difluorophenyl)-, (alphaR)-', '2101517-69-3', 'BL-918', '2101517-69-3']	533.080809	5.743450000000003	both	mcebio	pluskal_mce_1D1_G1_id
GBJVAVGBSGRRKN-JYEBCORGSA-N	GBJVAVGBSGRRKN	COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C	COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)C(C)C	Z-DEVD-FMK	['Z-DEVD-FMK', '210344-95-9', 'Caspase-3 Inhibitor', 'C30H41FN4O12', 'L-Valinamide, N-[(phenylmethoxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-, 1,2-dimethyl ester', 'benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone', 'methyl (4S)-5-[[(2S)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate', 'Z-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-Fluoromethylketone', 'Z-Asp(O-Me)-Glu(O-Me)-Val-Asp(O-Me) fluoromethyl ketone', 'Z-Asp(OMe)-Glu(OMe)-Val-DL-Asp(OMe)-fluoromethylketone', 'MFCD23380217', 'N-benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethyl ketone', 'methyl (5S,8S,11S,14S)-14-(2-fluoroacetyl)-11-isopropyl-5-(2-methoxy-2-oxoethyl)-8-(3-methoxy-3-oxopropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,13-tetraazahexadecan-16-oate', 'Z-DEVD-fluoromethylketone', 'Z-DEVD-fluoromethyl ketone', 'specific inhibitor of caspase-3', 'CHEMBL3963349', 'SCHEMBL18328791', 'DTXSID00879990', 'CHEBI:138013', 'BDBM228619', 'EX-A1761', 'HB1282', 'US9345789, Z-DEVD-FMK', 'AKOS024456968', 'CS-3454', '634911-78-7', 'AC-31504', 'BP-23680', 'BS-16593', 'HY-12466', 'D71045', 'Z-Asp(OCH3)-Glu(OCH3)-Val-Asp(OCH3)-CH2F', 'J-013780', 'Q60998625', 'benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethyl ketone', 'N-benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethyl-ketone', 'Z-Asp(O-Me)-Glu(O-Me)-Val-Asp(O-Me) fluoromethyl ketone, >=90% (HPLC)', '(5S,8S,11S,14S)-methyl 14-(2-fluoroacetyl)-11-isopropyl-5-(2-methoxy-2-oxoethyl)-8-(3-methoxy-3-oxopropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,13-tetraazahexadecan-16-oate', 'METHYL (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-4-METHOXY-4-OXOBUTANAMIDO]-5-METHOXY-5-OXOPENTANAMIDO]-3-METHYLBUTANAMIDO]-5-FLUORO-4-OXOPENTANOATE', 'methyl (4S)-5-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-4-{[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanoyl]amino}-5-oxopentanoate', 'methyl (5S,8S,11S,14S)-14-(fluoroacetyl)-11-isopropyl-5-(2-methoxy-2-oxoethyl)-8-(3-methoxy-3-oxopropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,13-tetraazahexadecan-16-oate', 'N-[(phenylmethoxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-L-valinamide, 1,2-dimethyl ester', 'Z-D(OMe)E(Ome)VD(OMe)-FMK', 'A13503', 'Z-DEVD-FMK', 'Z-DEVD-FMK', '210344-95-9']	668.270501	-0.0449099999999924	both	mcebio	pluskal_mce_1D1_G1_id
SBAITEDLNTYIOE-UHFFFAOYSA-N	SBAITEDLNTYIOE	COc1c(S(=O)(=O)Nc2cncc(C(N)=O)c2)cc(Cl)cc1	COc1c(S(=O)(=O)Nc2cncc(C(N)=O)c2)cc(Cl)cc1	SBI-425	['SBI-425', '1451272-71-1', '3-Pyridinecarboxamide, 5-[[(5-chloro-2-methoxyphenyl)sulfonyl]amino]-', '5-((5-chloro-2-methoxyphenyl)sulfonamido)nicotinamide', '5-[(5-chloro-2-methoxyphenyl)sulfonylamino]pyridine-3-carboxamide', '5-(5-Chloro-2-methoxyphenylsulfonamido)nicotinamide', 'CHEMBL4208605', 'SCHEMBL15211830', 'EX-A7845T', 'BDBM409855', 'AKOS040742618', 'US10370333, Example IV-26', 'MS-25226', 'HY-124756', 'CS-0087602', '5-[(5-chloro-2-methoxybenzene)sulfonamido]pyridine-3-carboxamide', 'SBI-425', 'SBI-425', '1451272-71-1']	341.023705	0.6375600000000002	both	mcebio	pluskal_mce_1D1_G1_id
BDBWQANRZRCMMD-UHFFFAOYSA-N	BDBWQANRZRCMMD	O=C(Nc1c(F)cc(F)cc1)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	O=C(Nc1c(F)cc(F)cc1)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	(Rac)-BL-918	['(Rac)-BL-918', '2435589-07-2', 'AKOS040736519', 'HY-124729A', 'MS-29856', 'CS-0093094', 'G16730', '2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-(2,4-difluorophenyl)-2-phenylacetamide', '(Rac)-BL-918', '(Rac)-BL-918', '2435589-07-2']	533.080809	5.743450000000003	both	mcebio	pluskal_mce_1D1_G1_id
HVXKQKFEHMGHSL-GOOCMWNKSA-N	HVXKQKFEHMGHSL	COc1c(OCC2CC3CN(C)CC3C2)cc2ncnc(Nc3c(F)c(Cl)c(Cl)cc3)c2c1	COc1c(OCC2C[C@@H]3CN(C)C[C@@H]3C2)cc2ncnc(Nc3c(F)c(Cl)c(Cl)cc3)c2c1	Tesevatinib	['Tesevatinib', 'XL647', 'XL-647', '781613-23-8', 'EXEL-7647', 'KD019', 'KD-019', 'XL 647', 'EXEL 7647', 'KD 019', 'KD-020', 'F6XM2TN5A1', 'N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-(((3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl)methoxy)quinazolin-4-amine', 'N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-(((3ar,6as)-2-methyloctahydrocyclopenta(c)pyrrol-5-yl)methoxy)quinazolin-4-amine', '7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine', 'Tesevatinib [USAN:INN]', 'UNII-F6XM2TN5A1', 'tesevatinibum', 'N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-(((3aR,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl)methoxy)quinazolin-4-amine', 'N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-{[(3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy}quinazolin-4-amine', 'XL-647;EXEL-7647;KD-019', '1000599-06-3', 'TESEVATINIB [INN]', 'Tesevatinib (USAN/INN)', 'TESEVATINIB [USAN]', 'TESEVATINIB [WHO-DD]', 'SCHEMBL721992', 'SCHEMBL721993', 'SCHEMBL721994', 'EXEL7647', 'GTPL7944', 'CHEMBL3544983', 'EX-A172', 'US9796704, Entry 9', 'CHEBI:167674', 'BDBM351283', 'DTXSID201336925', 'BDBM50524283', 'NSC776762', 'NSC784252', 'NSC800946', 'AKOS027255007', 'CS-3666', 'DB11973', 'NSC-776762', 'NSC-784252', 'NSC-800946', 'NCGC00390607-01', 'NCGC00390607-02', 'NCGC00390607-03', '4-Quinazolinamine, N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-(((3aalpha,5beta,6aalpha)-octahydro-2-methylcyclopenta(c)pyrrol-5-yl)methoxy)-', 'AS-55834', 'HY-13314', 'NS00073367', 'D11772', 'A858200', 'Q27089251', 'Q27277731', '4-QUINAZOLINAMINE, N-(3,4-DICHLORO-2-FLUOROPHENYL)-6-METHOXY-7-(((3A.ALPHA.,5.BETA.,6A.ALPHA.)-OCTAHYDRO-2-METHYLCYCLOPENTA(C)PYRROL-5-YL)METHOXY)-', '4-quinazolinamine, N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-[[(3aa,5beta,6aa)-octahydro-2-methylcyclopenta[c]pyrrol-5-yl]methoxy]-', '7-[[(3aR,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine', '7-{[(3aR,5R,6aS)-2-methyl-octahydrocyclopenta[c]pyrrol-5-yl]methoxy}-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine', 'N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-(((3aR,6aS)-2-methyloctahydrocyclopenta(c)pyrrol-5-yl)methoxy)-4-quinazolinamine', 'N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-[[(3aalpha,5beta,6aalpha)-octahydro-2-methylcyclopenta[c]pyrrol-5-yl]methoxy]-4-quinazolinamine', 'N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-{[(3ar,6as)-2-methylo Ctahydrocyclopenta[c]pyrrol-5-yl]methoxy}-4-quinazolinamine', 'N-(3,4-dichloro-2-fluorophenyl)-7- ({[(3aR,5s,6aS)-2- methyloctahydrocyclopenta[c]pyrrol-5- yl]methyl}oxy)-6-(methyloxy)quinazolin-4- amine', 'N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-{[(3aR,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy}-4-quinazolinamine', 'Tesevatinib;EXEL-7647;KD-019', 'MFCD22124889', 'XL-647; EXEL-7647; KD-019', 'Tesevatinib', 'Tesevatinib', '781613-23-8']	490.13386	3.680040000000002	both	mcebio	pluskal_mce_1D1_G1_id
IGBBVTAVILYDIO-MDZDMXLPSA-N	IGBBVTAVILYDIO	CCCCCCCCC=CC(=O)O	CCCCCCCC/C=C/C(=O)O	2-Undecenoic acid	['2-Undecenoic acid', '(E)-undec-2-enoic acid', '15790-94-0', '4189-02-0', 'trans-2-undecenoic acid', '2-hendecenoic acid', '(E)-2-Undecenoic acid', 'trans-undec-2-enoic acid', '2-undecenoicacid', '2-Undecenoic acid, (2E)-', 'undec-2-enoic acid', '(2E)-2-Undecenoic acid', 'CHEBI:39450', 'C11:1n-9', '2-Undecensaeure', '2-Undecensaeuren', 'Undec-2-ensaeure', 'Undecen-2-saeure', 'acido 2-undecenoico', 'acide 2-undecenoique', '(E)-2-Undecenoic acid;(E)-Undec-2-enoic acid', 'trans-2-undecenoic-acid', 'TRANS-2-UNDECENOIC ACID, TECH. 80%', '(2E)-undec-2-enoic acid', 'CHEMBL3307202', 'CHEBI:39449', 'DTXSID60859617', 'AMY21934', 'LMFA01030034', 'MFCD00040909', 'AKOS015839095', 'C11:1, n-9', 'BS-50660', 'HY-133022', 'CS-0109438', 'U0032', '11:1, n-9', 'A934609', 'Q27119869', '(E)-2-Undecenoic acid; (E)-Undec-2-enoic acid', '2-Undecenoic acid', 'trans-2-Undecenoic acid', '15790-94-0']	184.14633	3.377800000000001	missing	mcebio	pluskal_mce_1D1_G1_id
JQSRUVXPODZKAF-UHFFFAOYSA-N	JQSRUVXPODZKAF	COc1c(NC(=O)c2csc(-c3cnccc3)n2)ccc(N2CCOCC2)c1	COc1c(NC(=O)c2csc(-c3cnccc3)n2)ccc(N2CCOCC2)c1	IRAK inhibitor 6	['IRAK inhibitor 6', '1042672-97-8', 'IRAK-IN-6', 'N-(2-methoxy-4-morpholinophenyl)-2-(pyridin-3-yl)thiazole-4-carboxamide', 'N-(2-methoxy-4-morpholin-4-ylphenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide', 'CHEMBL403662', 'N-[2-METHOXY-4-(4-MORPHOLINYL)PHENYL]-2-(3-PYRIDINYL)-4-THIAZOLECARBOXAMIDE', 'N-[2-Methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-4-carboxamide', 'CS-0602', 'SCHEMBL18427808', 'DTXSID70659160', 'BCP21076', 'EX-A2567', 'BDBM50373425', 's2039', 'AKOS028113269', 'NCGC00379050-01', 'BS-14233', 'HY-13280', 'IRAK-IN-6; IRAK IN 6; IRAKIN6', 'D83648', 'MFCD22124485', '4-Thiazolecarboxamide, N-[2-methoxy-4-(4-morpholinyl)phenyl]-2-(3-pyridinyl)-', 'IRAK inhibitor 6', 'IRAK inhibitor 6', '1042672-97-8']	396.125611	1.64424	positive	mcebio	pluskal_mce_1D1_G1_id
BVFLHOOKHPFDCT-UHFFFAOYSA-N	BVFLHOOKHPFDCT	N#Cc1cccc(C#N)c1-c1nc2c([nH]1)c1c(cc(Cl)cc1)c1ccccc12	N#Cc1cccc(C#N)c1-c1nc2c([nH]1)c1c(cc(Cl)cc1)c1ccccc12	MF63	['MF63', '892549-43-8', 'MF-63', '2-(9-Chloro-1h-Phenanthro[9,10-D]imidazol-2-Yl)benzene-1,3-Dicarbonitrile', 'CHEMBL412099', '7TU641M876', '2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile', '1,3-Benzenedicarbonitrile, 2-(6-chloro-1H-phenanthro(9,10-d)imidazol-2-yl)-', '1,3-Benzenedicarbonitrile, 2-(9-chloro-1H-phenanthro(9,10-d)imidazol-2-yl)-', '2-(6-chloro-3H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile', '2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)-isophthalonitrile', 'MF63 compound', 'MF 63', 'UNII-7TU641M876', 'SCHEMBL1758220', 'DTXSID50581753', 'BVFLHOOKHPFDCT-UHFFFAOYSA-N', 'HMS3740M07', 'BCP21070', 'EX-A1887', 'MF63; MF 63', 'BDBM50227631', 'AKOS030526969', 'CS-0508', 'NCGC00485909-01', 'AC-36233', 'HY-13283', 'MS-26189', 'FT-0699579', 'F84274', 'A916743', 'Q27268842', '4DZ', 'J3.637.467E', '2-(2,6-Dicyanophenyl)-6-chloro-1H-phenanthro[9,10-d]imidazole', 'MF63', 'MF63', '892549-43-8']	378.067224	4.158360000000003	both	mcebio	pluskal_mce_1D1_G1_id
UPFVAHVWLNBVSG-UHFFFAOYSA-N	UPFVAHVWLNBVSG	COc1c(OC)cc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1	COc1c(OC)cc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1	IRAK inhibitor 3	['IRAK inhibitor 3', '1012343-93-9', '4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide', '4-(((3-(3,4-Dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)methyl)benzenesulfonamide', 'SCHEMBL1053021', 'DTXSID00648709', 'GLXC-25274', 'AKOS030526199', 'CS-0605', 'NCGC00379067-01', 'HY-13277', 'MS-27885', 'DB-294505', 'F84609', 'A921718', 'SR-01000377174', 'SR-01000377174-1', '4-((3-(3,4-Dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-ylamino)methyl)-benzenesulfonamide', '4-({[3-(3,4-Dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino}methyl)benzene-1-sulfonamide', 'IRAK inhibitor 3', 'IRAK inhibitor 3', '1012343-93-9']	439.131425	0.6106200000000007	positive	mcebio	pluskal_mce_1D1_G1_id
MAYXLCLBDVEYAL-SFHVURJKSA-N	MAYXLCLBDVEYAL	Cc1ccc(C(N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1	Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1	CCR7 Ligand 1	['CCR7 Ligand 1', '681514-83-0', 'CCR7-Cmp2105', 'SCHEMBL13407377', 'AKOS040732747', 'MS-28823', 'HY-133073', 'CS-0110228', 'G17317', '3-[[4-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide', 'CCR7 Ligand 1', 'CCR7 Ligand 1', '681514-83-0']	475.18894	2.0862800000000004	both	mcebio	pluskal_mce_1D1_G2_id
MSYMKEYWUWVZQY-TWGQIWQCSA-N	MSYMKEYWUWVZQY	O=C1NN(c2cc(Cl)c(F)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1	O=C1NN(c2cc(Cl)c(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1	PYZD-4409	['PYZD-4409', '423148-78-1', '(E)-1-(3-chloro-4-fluorophenyl)-4-((5-nitrofuran-2-yl)methylene)pyrazolidine-3,5-dione', '1-(3-chloro-4-fluorophenyl)-4-[(5-nitro-2-furyl)methylene]-3,5-pyrazolidinedione', 'PYZD 4409', 'CHEMBL2322202', '1-(3-Chloro-4-fluorophenyl)-4-[(5-nitro-2-furanyl)methylene]-3,5-pyrazolidinedione', 'AKOS024458456', 'CS-1725', 'HY-13297', 'MS-25447', 'AB00098984-01', 'A913455', '(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione', '(Z)-1-(3-chloro-4-fluorophenyl)-4-((5-nitrofuran-2-yl)methylene)pyrazolidine-3,5-dione', 'PYZD-4409', 'PYZD-4409', '423148-78-1']	351.005826	1.6257699999999995	missing	mcebio	pluskal_mce_1D1_G2_id
HQVHOQAKMCMIIM-HXUWFJFHSA-N	HQVHOQAKMCMIIM	Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OCC(CN2CCOCC2)n13	Cc1c(C(=O)c2cccc3ccccc23)c2c3c(ccc2)OC[C@@H](CN2CCOCC2)n13	WIN 55212-2	['WIN 55212-2', 'Win-55212-2', '131543-22-1', 'Win 55,212', 'WIN 55,212-2', 'CHEMBL188', 'WIN55212-2', '(2,3-Dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone monomethanesulfonate', 'CHEBI:73295', '5H31GI9502', '(R)-(+)-Win 55212-2', '[(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone', '(2,3-Dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone', '(r)-(+)-[2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo[1,2,3-de]-1,4-benzoxazin-6-yl]-1-naphthalenylmethanone', '[(3R)-5-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl](1-naphthyl)methanone', '{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone', 'Methanone, ((3R)-2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo(1,2,3-de)-1,4-benzoxazin-6-yl)-1-naphthalenyl-', 'Methanone, (2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo(1,2,3-de)-1,4-benzoxazin-6-yl)-1-naphthalenyl-, (+)-', 'UNII-5H31GI9502', 'WI5', '(R)-WIN-55212', 'WIN55,212-2', '(R)-(+)-WIN-55212-2', 'WIN-2', 'Lopac0_001278', 'BSPBio_001538', 'GTPL733', 'SCHEMBL118531', 'BDBM21281', 'DTXSID40894849', 'HQVHOQAKMCMIIM-HXUWFJFHSA-N', 'HMS1791M20', 'HMS1989M20', '(11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-[(naphthalen-1-yl)carbonyl]-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene', 'CCG-205351', 'DB13950', 'SDCCGSBI-0051244.P002', 'WIN 55212 2', 'NCGC00016210-02', 'NCGC00016210-03', 'NCGC00016210-04', 'NCGC00016210-05', 'NCGC00016210-06', 'NCGC00016210-07', 'NCGC00016210-08', 'NCGC00161310-01', 'NCGC00161310-02', 'NCGC00161310-03', 'NCGC00161310-04', 'NCGC00161310-05', 'J442.901J', 'NS00098698', 'Q4016981', 'BRD-K88282786-001-02-0', 'BRD-K88282786-066-04-9', '(11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphthalen-1-ylcarbonyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraene', '(2,3-dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone monomethanesulfonat', '(R)-(+)-[2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo[1,2,3-de]-1,4-benzoxazin-6-yl]-1-naphthalenylmethanone mesylate', '6H-Pyrrolo(3,2,1-ij)quinolin-6-one, 4,5-dihydro-2-methyl-4-(4-morpholinylmethyl)-1-(1-naphthalenylcarbonyl)-, (R)-', '131543-23-2', 'WIN 55,212-2 (Mesylate)', 'WIN 55212-2 mesylate', 'WIN 55,212-2 MESYLATE', '(R)-(5-Methyl-3-(morpholinomethyl)-2,3-dihydro-[1,4]oxazino[2,3,4-hi]indol-6-yl)(naphthalen-1-yl)methanone methanesulfonate', 'WIN-55212-2 Mesylate', 'WIN-55212-2 mesilate', '2J851TP7VJ', '( R)-(+)-WIN 55,212-2 mesylate', '(R)-(+)-WIN 55212', '(R)-(+)-Win 55212-2 mesylate', 'UNII-2J851TP7VJ', '(R)-(+)-(2,3-Dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo(1,2,3-de)-1,4-benzoxazin-6-yl)-1-napthalenylmethanone', 'Methanone, ((3R)-2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo(1,2,3-de)-1,4-benzoxazin-6-yl)-1-naphthalenyl-, methanesulfonate (1:1)', 'Methanone, [(3R)-2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo[1,2,3-de]-1,4-benzoxazin-6-yl]-1-naphthalenyl-, methanesulfonate (1:1)', 'C28H30N2O6S', '(R)-(5-Methyl-3-(morpholinomethyl)-2,3-dihydro-[1,4]oxazino-[2,3,4-hi]indol-6-yl)(naphthalen-1-yl)methanone methanesulfonate', '[(3R)-2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo[1,2,3-de]-1,4-benzoxazin-6-yl]-1-naphthalenyl-methanone, monomethanesulfonate', 'SR-01000076200', 'NCGC00016210-01', 'Lopac-W-102', '(R)-(+)-WIN 55,212-2 mesylate salt', 'WIN55212-2 mesylate', 'MLS000860027', 'BML2-C07', 'SCHEMBL1517636', 'CHEMBL1222317', 'WIN 55, 212-2 mesylate', '1-naphthalenyl)methanone mesylate', 'AMY7834', 'DTXSID50424974', 'HMS2236O05', 'HMS3267A16', 'HMS3402M20', 'HMS3650K10', 'BCP02715', 's8017', 'AKOS015998626', 'CS-0517', 'LP01278', '(+)-WIN 55,212-2 (mesylate)', 'NCGC00094513-01', 'AC-27750', 'AS-75227', 'HY-13291', 'SMR000326885', 'EU-0101278', 'W-102', 'F84302', 'J-502109', 'SR-01000076200-1', 'SR-01000076200-4', 'WIN 55,212-2 MESYLATE in Methanol (1000ug/ml)', '(R)-(+)-WIN 55,212-2 mesylate salt, >=98% (HPLC)', '(11R)-2-methyl-11-[(morpholin-4-yl)methyl]-3-(naphthalene-1-carbonyl)-9-oxa-1-azatricyclo[6.3.1.0?,(1)(2)]dodeca-2,4,6,8(12)-tetraene; methanesulfonic acid', '(R)-(+)-[2,3-Dihydro-5-methyl-3[(morpholinyl)methyl]pyrrolo[1,2,3-de]-1,4-benzoxazinyl]-(', '(R)-(5-methyl-3-(morpholinomethyl)-2,3-dihydro-[1,4]oxazino[2,3,4-hi]indol-6-yl)(naphthalen-1-yl)methanone mesylate', '(R)-5-Methyl-3-(morpholinomethyl)-6-(1-naphthylcarbonyl)-2,3-dihydro-[1,4]oxazino[2,3,4-hi]indole Methanesulfonate', '[(3R)-2,3-Dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo[1,2,3-de]-1,4-benzoxazin-6-yl]-1-naphthalenylmethanone methanesulfonate (1:1)', 'Methanesulfonic acid--{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone (1/1)', 'methanesulfonic acid;[(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone', 'WIN 55212-2', 'WIN 55,212-2 (Mesylate)', '131543-23-2']	426.194343	3.116240000000002	positive	mcebio	pluskal_mce_1D1_G2_id
SEKJSSBJKFLZIT-UHFFFAOYSA-N	SEKJSSBJKFLZIT	CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1	CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1	328543-09-5	['328543-09-5', 'AG14361', 'AG-14361', 'Imidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one, 2-[4-[(dimethylamino)methyl]phenyl]-5,6-dihydro-', 'AG 14361', 'CHEMBL65892', '1-(4-((dimethylamino)methyl)phenyl)-8,9-dihydro-2,7,9a-triazabenzo[cd]azulen-6(7H)-one', '48N0U0K50I', 'AG-014361', 'Imidazo(4,5,1-jk)(1,4)benzodiazepin-7(4H)-one, 2-(4-((dimethylamino)methyl)phenyl)-5,6-dihydro-', '1-(4-((dimethylamino)methyl)phenyl)-8,9-dihydro-2,7,9a-triazabenzo[cd]azulen-6(7H)-one.', 'SMR000486393', 'UNII-48N0U0K50I', 'MLS001065917', 'MLS006011157', 'GTPL8094', 'SCHEMBL6196282', 'CHEBI:92015', 'cid_9840076', 'DTXSID80186513', 'TBI-361', 'HMS2210M16', 'HMS3349J15', 'HMS3655J06', 'BCP02449', 'EX-A2376', 'BDBM50122776', 'MFCD18385009', 's2178', 'AKOS027422817', 'CCG-264937', 'CS-0175', 'NCGC00168108-02', 'NCGC00168108-03', 'NCGC00168108-05', '2-[4-[(Dimethylamino)methyl]phenyl]-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one', 'AC-33043', 'AG14361?', 'AS-19398', 'HY-12032', 'SW219936-1', 'F52499', 'J-507662', 'Q27074337', '1-(4-Dimethylaminomethyl-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one', '2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.0^{4,13]trideca-2,4,6,8(13)-tetraen-9-one', '2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one', '2-[4-[(Dimethylamino)methyl]phenyl]-5,6-dihydro-imidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one', '2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-1,3,10-TRIAZATRICYCLO[6.4.1.0?,(1)(3)]TRIDECA-2,4,6,8(13)-TETRAEN-9-ONE', 'AG 14361;AG-14361', '328543-09-5', 'AG14361', '328543-09-5']	320.163711	1.59044	positive	mcebio	pluskal_mce_1D1_G2_id
FDTXHWQFIXYHCL-QGZVFWFLSA-N	FDTXHWQFIXYHCL	O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)C1CCCNC1	O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1	1632250-49-7	['1632250-49-7', 'PF-06446846', '(R)-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)-N-(3-chloropyridin-2-yl)-N-(piperidin-3-yl)benzamide', 'N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide', 'MVM', 'CHEMBL4109308', 'SCHEMBL16177141', 'CHEBI:189659', 'BDBM200332', 'EX-A7051', 'PF-846', 'AKOS040759476', 'TS-09862', 'HY-120088', 'CS-0069476', 'PF06446846', 'PF 06446846', 'G71235', 'US9227956, 16', 'PF-06446846 hydrochloride, >=98% (HPLC)', 'N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide', 'N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-{[1,2,3]triazolo[4,5-b]pyridin-3-yl}benzamide', '1632250-50-0', 'PF-06446846 (hydrochloride)', 'PF-06446846 hydrochloride', '(R)-4-(3H-[1,2,3]Triazolo[4,5-b]pyridin-3-yl)-N-(3-chloropyridin-2-yl)-N-(piperidin-3-yl)benzamide xhydrochloride', 'N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide;hydrochloride', 'PF 06446846 hydrochloride', 'PF-06446846 HCl', 'HY-120088A', 'BP166582', 'MS-28694', 'CS-0085754', '(R)-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)-N-(3-chloropyridin-2-yl)-N-(piperidin-3-yl)benzamide hydrochloride', '1632250-49-7', 'PF-06446846 (hydrochloride)', '1632250-50-0']	433.141786	2.20895	positive	mcebio	pluskal_mce_1D1_G2_id
AUMDBEHGJRZSOO-UHFFFAOYSA-N	AUMDBEHGJRZSOO	Nc1c2c(COc3cc(Cl)ccc3)nn(C3CCOCC3)c2ncn1	Nc1c2c(COc3cc(Cl)ccc3)nn(C3CCOCC3)c2ncn1	PF-4800567	['PF-4800567', '1188296-52-7', 'PF 4800567', 'PF4800567', '3-[(3-Chlorophenoxy)methyl]-1-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine', '3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine', 'CHEMBL2069623', 'CHEBI:87237', '16W', '3-((3-Chlorophenoxy)methyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '4hnf', '4hni', 'GEE72DRC63', 'GTPL8050', 'SCHEMBL12280136', 'DTXSID20703849', 'HMS3740I03', 'BCP28458', 'BDBM50399656', 'PF-480', 's2249', 'AKOS027449450', 'NCGC00370925-01', 'NCGC00370925-02', 'BS-14521', 'HY-12470', 'CS-0011718', 'D83576', 'J-003896', 'Q7119049', 'BRD-K43428468-003-01-6', 'PF 4800567; PF-4800567', '3-(3-chloro-phenoxymethyl)-1-(tetrahydro-pyran-4-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-', '3-[(3-Chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin- 4-amine', 'PF-4800567', 'PF-4800567', '1188296-52-7']	359.114902	1.6662499999999998	positive	mcebio	pluskal_mce_1D1_G2_id
ROYXIPOUVGDTAO-UHFFFAOYSA-N	ROYXIPOUVGDTAO	CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1	CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1	315703-52-7	['315703-52-7', 'JK184', 'N-(4-ethoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)thiazol-2-amine', 'JK 184', 'JK-184', 'Hh Signaling Antagonist VII, JK184', 'N-(4-ethoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-thiazolamine', 'N-(4-ethoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine', 'CHEMBL514622', 'N-(4-Ethoxyphenyl)-4-(2-methylimidazo-[1,2-a]pyridin-3-yl)thiazol-2-amine', 'N-(4-ETHOXYPHENYL)-4-{2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL}-1,3-THIAZOL-2-AMINE', 'C19H18N4OS', 'Oprea1_052741', 'Oprea1_737598', 'MLS006010845', 'SCHEMBL1684541', 'DTXSID70360042', 'HMS3413J10', 'HMS3677J10', 'BCP21568', 'EX-A1098', 'BDBM50249523', 'HB3179', 'MFCD01044465', 's6565', 'AKOS016003923', 'JK184/ JK-184', 'CS-6080', 'NCGC00263211-01', 'NCGC00263211-05', 'AC-27420', 'AS-72914', 'HY-13307', 'SMR004701770', 'DB-109615', 'A919623', 'J-018471', '2-Thiazolamine, N-(4-ethoxyphenyl)-4-(2-methylimidazo(1,2-a)pyridin-3-yl)-', 'N-(4-Ethoxyphenyl)-4-(2-methylimida zo[1,2-a]pyridin-3-yl)-2-thiazolamine', 'B2693-462944', '3-[2-[(4-Ethoxyphenyl)amino]thiazole-4-yl]-2-methylimidazo[1,2-a]pyridine', '315703-52-7', 'JK184', '315703-52-7']	350.120132	3.035950000000001	positive	mcebio	pluskal_mce_1D1_G2_id
DVEXZJFMOKTQEZ-JYFOCSDGSA-N	DVEXZJFMOKTQEZ	N#CC(=C(N)Sc1ccccc1N)C(C#N)=C(N)Sc1ccccc1N	N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N	U0126	['U0126', '109511-58-2', 'U-0126', '1,4-Diamino-2,3-dicyano-1,4-bis(o-aminophenylmercapto)butadiene', 'U 0126', '218601-62-8', '(2Z,3Z)-2,3-bis(amino((2-aminophenyl)thio)methylene)succinonitrile', '(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile', 'FT-1069-1', 'CHEBI:64208', '8027P94HLL', '(2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile', '109511-58-2 (free)', '2,3-Bis(amino((2-aminophenyl)thio)methylene)succinonitrile', 'Butanedinitrile,2,3-bis[amino[(2-aminophenyl)thio]methylene]-', '(2z)-Bis{amino[(2-Aminophenyl)sulfanyl]methylidene}butanedinitrile', '(2Z,3Z)-2,3-Bis[amino[(2-aminophenyl)thio]methylene]butanedinitrile', '(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile', 'Butanedinitrile, bis(amino((2-aminophenyl)thio)methylene)-, (2Z,3Z)-', '1,4-Diamino-2,3-dicyano-1,4-bis[2-aminophenylthio]butadiene', '1,4-Diamino-2,3-dicyano-1,4-bis(2-aminophenylthio)butadiene', 'DVEXZJFMOKTQEZ-JYFOCSDGSA-N', 'C18H16N6S2', 'BiomolKI_000002', 'BiomolKI2_000012', 'BMK1-B2', 'BSPBio_001224', 'CHEMBL34704', 'UNII-8027P94HLL', 'GTPL5282', 'Succinonitrile, bis(amino(o-aminophenylthio)methylene)-', 'CHEBI:90693', 'CHEBI:91463', 'Butanedinitrile, bis(amino((2-aminophenyl)thio)methylene)-', 'DTXSID10892034', 'HMS1362N05', 'HMS1792N05', 'HMS1990N05', 'HMS3403N05', 'HMS3414K05', 'HMS3678K05', 'AMY31125', 'BCP01851', 'EX-A1754', 'HB2246', 'HY-12031A', '(2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanyl-methylene]butanedinitrile', '(2Z,3Z)-bis({amino[(2-aminophenyl)sulfanyl]methylidene})butanedinitrile', 'AKOS024456414', 'AKOS040744815', 'CCG-100606', 'IDI1_002207', 'SMP2_000197', 'NCGC00025029-02', 'NCGC00025029-03', 'NCGC00025029-04', 'TS-08019', 'CS-0003351', 'U 126', 'A846574', 'A906530', 'SR-01000597365', 'J-002297', 'Q7863562', 'SR-01000597365-1', 'BRD-K18787491-001-04-5', 'BRD-K46419649-001-01-8', 'U-0126 is known as an MEK inhibitor and AMPK activator.', '5BM', 'UO-126', 'MFCD09971039', '1173097-76-1', 'U0126-EtOH', 'U0126 Ethanol', 'U0126.EtOH', '(2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)succinonitrile compound with ethanol (1:1)', '(2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile;ethanol', 'U0126 ethanolate', 'MLS006011056', 'SCHEMBL15668021', 'SCHEMBL15668023', 'CHEBI:90692', 'DTXSID20585283', 'EX-A958', 'AKOS027257254', 'CS-0173', 'AS-56173', 'HY-12031', 'SMR004702848', 'U0126 monoethanolate, >=98% (HPLC), powder', 'A848348', 'J-690041', 'Q27162647', '(2Z,3Z)-2,3-bis(amino((2-aminophenyl)thio)methylene)succinonitrile ethanol', '(2Z,3Z)-Bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile--ethanol (1/1)', '(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile--ethanol (1:1)', '2,3-Bis(amino((2-aminophenyl)thio)methylene)succinonitrile compound with ethanol (1:1)', '2,3-Bis[amino[(2-aminophenyl)thio]methylene]butanedinitrile ethanol salt;U0126 Ethanol', '(2E)-N-(2-Aminophenyl)-3-(1-{[4-(1-methyl-1H-pyrazol-4-yl)phenyl]sulfonyl}-1H-pyrrol-3-yl)acrylamide 4-methylbenzenesulfonate', 'U0126', 'U0126-EtOH', '1173097-76-1']	380.087787	2.14592	missing	mcebio	pluskal_mce_1D1_G2_id
TUCIOBMMDDOEMM-RIYZIHGNSA-N	TUCIOBMMDDOEMM	N#CC(=Cc1cc(O)c(O)cc1)C(=O)NCc1ccccc1	N#C/C(=C\c1cc(O)c(O)cc1)C(=O)NCc1ccccc1	133550-30-8	['133550-30-8', 'AG-490', 'Tyrphostin B42', 'Tyrphostin AG 490', 'AG 490', '(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide', 'AG490', 'AG-490 (Tyrphostin B42)', '134036-52-5', 'N-Benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide', '(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide', '(2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide', '(E/Z)-AG490', 'CHEMBL56543', 'C17H14N2O3', 'alpha-Cyano-(3,4-dihydroxy)-N-benzylcinnamide', 'Tyrphostin AG490', 'tyrphostin AG-490', 'SMR001230665', 'SR-01000076153', '2-Cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide', 'MFCD00236452', 'n-benzyl-3,4-dihydroxy-benzylidenecyanoacetamide', 'Tyrphostin,AG490', 'xy-phenyl)-acrylamide', 'Tocris-0414', 'Tyrphostin deriv. 42', 'BiomolKI_000025', 'A-Cyano-(3,4-dihydroxy)-N-benzylcinnamide', 'Lopac-T-3434', 'C4UD8F8XJY', 'BiomolKI2_000033', 'Tyrphostin AG 490, solid', 'Lopac0_001166', 'SCHEMBL93682', 'BMK1-D1', 'BSPBio_001396', 'MLS002153172', 'MLS006011256', 'BDBM4313', 'GTPL5916', 'Tyrphostin B42 (AG-490)', 'DTXSID5040960', 'EX-A118', 'EX-A464', 'CHEBI:131968', 'BCPP000424', 'HMS1361F18', 'HMS1791F18', 'HMS1989F18', 'HMS2231N13', 'HMS3229M15', 'HMS3402F18', 'HMS3414G11', 'HMS3678G11', 'EI-272', 'HB1424', 's1143', 'ZINC02557947', '(2E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)-N-(PHENYLMETHYL)-2-PROPENAMIDE', 'AKOS015888137', 'BCP9000246', 'CCG-100629', 'LP01166', 'SDCCGSBI-0051133.P003', '2-PROPENAMIDE, 2-CYANO-3-(3,4-DIHYDROXYPHENYL)-N-(PHENYLMETHYL)-, (2E)-', 'IDI1_033866', 'SMP2_000154', 'NCGC00016014-01', 'NCGC00016014-02', 'NCGC00016014-03', 'NCGC00016014-04', 'NCGC00016014-05', 'NCGC00016014-06', 'NCGC00016014-07', 'NCGC00016014-09', 'NCGC00016014-10', 'NCGC00024576-01', 'NCGC00024576-02', 'NCGC00024576-03', 'NCGC00024576-04', 'NCGC00024576-05', 'NCGC00024576-06', 'AC-36794', 'BS-15205', '(E)-N-Benzyl-2-cyano-3-(3,4-dihydro', 'AG490;Tyrphostin AG490; Tyrphostin B42', 'HY-107459', 'CS-0028548', 'EU-0101166', 'NS00116330', 'SW219272-1', 'T2962', 'C72336', 'T 3434', 'J-500741', 'SR-01000076153-1', 'SR-01000076153-3', 'BRD-K47105409-001-05-3', 'Q27074341', '(E)-N-Benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamideAG 490', '(E)-2-Cyano-3-(3,4-dihydrophenyl)-N -(phenylmethyl)-2-propenamide', '(E)-2-CYANO-3-(3,4-DIHYDROPHENYL)-N-(PHENYLMETHYL)-2-PROPENAMIDE', 'EC-000.2082', 'alpha-Cyano-(3,4-dihydroxy)-N-benzylcinnamamide', '2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-', 'Tyrphostin AG490; Tyrphostin B42', '133550-30-8', 'AG490', '133550-30-8']	294.100442	1.28694	both	mcebio	pluskal_mce_1D1_G2_id
HMLQHJRJKQDTKW-LFYBBSHMSA-N	HMLQHJRJKQDTKW	CC(C)c1cc(C=C(C#N)C(N)=O)cc(C(C)C)c1O	CC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O	106392-48-7	['106392-48-7', 'ST271', 'ST 271', 'ST-271', '2-Propenamide, 2-cyano-3-(4-hydroxy-3,5-bis(1-methylethyl)phenyl)-', '(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide', 'CHEMBL504173', '2-cyano-3-(4-hydroxy-3,5-diisopropylphenyl)acrylamide', '(E)-2-CYANO-3-(4-HYDROXY-3,5-DIISOPROPYLPHENYL)ACRYLAMIDE', 'BCP20728', 'EX-A5845', 'BDBM50292512', 's6522', 'AKOS037515601', 'CS-7555', 'ST-271; ST 271', 'BS-14310', 'HY-103097', 'N17086', '(2E)-2-cyano-3-[4-hydroxy-3,5-bis(propan-2-yl)phenyl]prop-2-enamide', '106392-48-7', 'ST271', '106392-48-7']	272.152478	2.4047400000000008	negative	mcebio	pluskal_mce_1D1_G2_id
JURAJLFHWXNPHG-UHFFFAOYSA-N	JURAJLFHWXNPHG	CNC(=O)ON(C(C)=O)C(=O)NC	CNC(=O)ON(C(C)=O)C(=O)NC	Caracemide	"['Caracemide', '81424-67-1', 'NSC-253272', 'N-(Methylcarbamoyl)-N-((methylcarbamoyl)oxy)acetamide', 'N-Acetyl-N,O-bis(methylcarbamoyl)hydroxylamine', ""N-Acetyl-N-(methylcarbamoyloxy)-N'-methylurea"", 'N-((Methylamino)carbonyl)-N-(((methylamino)carbonyl)oxy)acetamide', 'H74F6J185A', 'Caracemide (USAN)', 'N-(METHYLCARBAMOYL)ACETAMIDO N-METHYLCARBAMATE', 'NSC253272', 'CARACEMIDE [USAN]', 'Caracemidum [Latin]', 'Caracemida [Spanish]', 'Caracemida', 'Caracemidum', 'Acetamide, N-[(methylamino)carbonyl]-N-[[(methylamino)carbonyl]oxy]-', 'Caracemide [USAN:INN]', 'ACETAMIDE, N-((METHYLAMINO)CARBONYL)-N-(((METHYLAMINO)CARBONYL)OXY)-', 'NSC 253272', 'CCRIS 1729', 'BRN 5935912', 'UNII-H74F6J185A', 'N-(Methylcarbamoyl)-N-(methylcarbamoyloxy)acetamid', 'CARACEMIDE [INN]', 'NCIMech_000225', 'CARACEMIDE [MART.]', 'SCHEMBL3812', '[acetyl(methylcarbamoyl)amino] N-methylcarbamate', 'CHEMBL9116', 'DTXSID00231099', 'Acetamide, N-((methylamino)carbonyl)-N-((methylamino)carbonyl)oxy)-', 'Acetamide, N-((methylamino)carbonyl)-N-((methylamino)carbonyl)oxy-', 'CCG-35357', 'AKOS006274247', 'MS-23021', 'NCI60_002035', 'DS-006307', 'HY-119974', 'CS-0078854', 'NS00122678', 'D03378', 'EN300-255559', 'G12732', 'Q27279722', 'Z1198155457', 'Acetamide,n-[(methylamino)carbonyl]-n-[[(methylamino)carbonyl]oxy]-', '1-([(Methylamino)carbonyl]([(methylamino)carbonyl]oxy)amino)-1-oxoethane #', 'C6H11N3O4', 'Caracemide', 'Caracemide', '81424-67-1']"	189.074956	-0.5547000000000002	missing	mcebio	pluskal_mce_1D1_G3_id
IEZDOKQWPWZVQF-UHFFFAOYSA-N	IEZDOKQWPWZVQF	O=C1CCC2CCC(=O)N12	O=C1CCC2CCC(=O)N12	Rolziracetam	['Rolziracetam', '18356-28-0', '3,5-Dioxopyrrolizidine', 'Dihydro-1H-pyrrolizine-3,5(2H,6H)-dione', 'CI-911', 'NSC122751', 'RES9I0LGG5', '2,6,7,8-tetrahydro-1H-pyrrolizine-3,5-dione', 'NSC-122751', 'Tetrahydro-3H-pyrrolizine-3,5(2H)-dione', 'Rolziracetamum', 'Rolziracetam [INN:BAN]', 'Rolziracetamum [INN-Latin]', 'UNII-RES9I0LGG5', 'CI 911', 'NSC 122751', 'BRN 0121236', 'hexahydro-1H-pyrrolizine-3,5-dione', 'Pyrrolizidine-3,5-dione', '3H-Pyrrolizine-3,5(2H)-dione, tetrahydro-', 'ROLZIRACETAM [INN]', '1H-Pyrrolizine-3,5(2H,6H)-dione, dihydro-', 'CHEMBL51396', 'SCHEMBL1159965', 'DTXSID80171444', 'Tetrahydro-pyrrolizine-3,5-dione', 'MFCD00867785', 'AKOS006272848', 'AT34204', 'MS-22810', 'HY-119602', 'CS-0070039', 'dihydro 1H-pyrrolizine-3,5(2H, 6H) dione', 'dihydro-1H-pyrrolizine-3,5(2H, 6H)-dione', 'dihydro-1H-pyrrolizine-3,5-(2H,6H)-dione', 'NS00122194', 'dihydro 1H-pyrrolizine-3,5 (2H, 6H) dione', 'EN300-1267367', 'Q7361449', 'Z1198155496', 'DIHYDRO-1H-PYRROLO[1,2-A]PYRROLE-3,5(2H,6H)-DIONE', 'Rolziracetam', 'Rolziracetam', '18356-28-0']	139.063329	0.2978	positive	mcebio	pluskal_mce_1D1_G3_id
FPYJSJDOHRDAMT-KQWNVCNZSA-N	FPYJSJDOHRDAMT	Cc1c(C(=O)N2CCN(C)CC2)c(C)c(C=C2C(=O)Nc3c2cc(S(=O)(=O)N(C)c2cc(Cl)ccc2)cc3)[nH]1	Cc1c(C(=O)N2CCN(C)CC2)c(C)c(/C=C2\C(=O)Nc3c2cc(S(=O)(=O)N(C)c2cc(Cl)ccc2)cc3)[nH]1	658084-23-2	['658084-23-2', 'SU11274', 'Met Kinase Inhibitor', 'SU 11274', 'PKI-SU11274', 'SU-11274', '(Z)-N-(3-chlorophenyl)-3-((3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl)methylene)-N-methyl-2-oxoindoline-5-sulfonamide', 'SU-MI-2', 'CHEMBL261641', '(3Z)-N-(3-Chlorophenyl)-3-({3,5-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-2-yl}methylene)-N-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide', 'MFCD08276928', '(3Z)-N-(3-Chlorophenyl)-3-((3,5-dimethyl-4-((4-methylpiperazin-1-yl)carbonyl)-1H-pyrrol-2-yl)methylene)-N-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide', 'SU11274 (PKI-SU11274)', '(3Z)-N-(3-Chlorophenyl)-3-[[3,5-dimethyl-4-[(4-methyl-1-piperazinyl)carbonyl]-1H-pyrrol-2-yl]methylene]-2,3-dihydro-N-methyl-2-oxo-1H-indole-5-sulfonamide', '(3z)-N-(3-Chlorophenyl)-3-({3,5-Dimethyl-4-[(4-Methylpiperazin-1-Yl)carbonyl]-1h-Pyrrol-2-Yl}methylene)-N-Methyl-2-Oxoindoline-5-Sulfonamide', '(3Z)-N-(3-chlorophenyl)-3-({3,5-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-2-yl}methylidene)-N-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide', 'Met Kinase', 'SCHEMBL93711', 'SCHEMBL93713', 'MLS006010961', 'GTPL5057', 'DTXSID20429552', 'EX-A183', 'CHEBI:190974', 'FPYJSJDOHRDAMT-KQWNVCNZSA-N', 'BCPP000061', 'HMS3229G21', 'K00593a', 'BDBM50341636', 'NSC747693', 's1080', 'AKOS015994564', 'CCG-206768', 'ES-0032', 'EX-5962', 'NSC-747693', 'NCGC00165902-01', 'NCGC00165902-04', '(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylene]-N-methyl-2-oxo-indoline-5-sulfonamide', '(Z)-N-(3-chlorophenyl)-3-((3,5-dimethyl-4-(1-methylpiperazine-4-carbonyl)-1H-pyrrol-2-yl)methylene)-N-methyl-2-oxoindoline-5-sulfonamide', 'AC-28396', 'SMR004702765', 'SU-011274', 'SU 11274, >=98% (HPLC), powder', 'A15738', 'Met Kinase Inhibitor - CAS 658084-23-2', 'J-522999', 'BRD-K02965346-001-01-8', 'BRD-K02965346-001-07-5', 'Q27088888', '(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulonamide', '1h-indole-5-sulfonamide, n-(3-chlorophenyl)-3-[[3,5-dimethyl-4-[(4-methyl-1-piperazinyl)carbonyl]-1h-pyrrol-2-yl]methylene]-2,3-dihydro-n-methyl-2-oxo-, (3z)-', 'N-(3-chlorophenyl)-3-((3,5-dimethyl-4-(1-methylpiperazine-4-carbonyl)-1H-pyrrol-2-yl)methylene)-N-methyl-2-oxoindoline-5-sulfonamide', 'N-(3-chlorophenyl)-3-((3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl)methylene)-N-methyl-2-oxoindoline-5-sulfonamide', 'N-(3-Chlorophenyl)-n-methyl-3-[[3,5-dmethyl-4-[(4-methylpperazn-1-yl)carbonyl]-1h-pyrrol-2-yl]methylene]-2-oxo-2,3-dhydro-1h-ndole-5 -sulfonamde', '(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide', 'EC-000.2357', '658084-23-2', 'SU11274', '658084-23-2']	567.170703	2.847560000000001	both	mcebio	pluskal_mce_1D1_G3_id
NDAZATDQFDPQBD-UHFFFAOYSA-N	NDAZATDQFDPQBD	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1	Luminespib	['Luminespib', '747412-49-3', 'NVP-AUY922', 'AUY922', 'VER-52296', 'AUY-922', '5-(2,4-dihydroxy-5-isopropylphenyl)-N-ethyl-4-(4-(morpholinomethyl)phenyl)isoxazole-3-carboxamide', 'Luminespib (NVP-AUY922)', 'NVP-AUY 922', 'Luminespib (AUY-922 )', 'VER 52296', 'C6V1DAR5EB', 'NVP-AUY922-NX', 'Luminespib (AUY-922, NVP-AUY922)', 'NVP-AUY-922', '5-[2,4-DIHYDROXY-5-ISOPROPYLPHENYL]-N-ETHYL-4-[4-(4-MORPHOLINYLMETHYL)PHENYL]-3-ISOXAZOLECARBOXAMIDE', 'CHEMBL3900791', 'CHEBI:83656', 'AUY922 (NVP-AUY922)', '5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide', '5-[2,4-Dihydroxy-5-(1-Methylethyl)phenyl]-N-Ethyl-4-[4-(Morpholin-4-Ylmethyl)phenyl]isoxazole-3-Carboxamide', 'Luminespib [USAN:INN]', 'UNII-C6V1DAR5EB', 'NVR-AUY 922', 'C26H31N3O5', 'Isoxazole, 40f', '2GJ', 'VER-52296/NVP-AUY922', 'LUMINESPIB [INN]', 'Luminespib (USAN/INN)', 'LUMINESPIB [USAN]', 'Luminespib; NVP-AUY922', 'LUMINESPIB [WHO-DD]', 'MLS006011081', 'SCHEMBL892205', 'CHEMBL252164', 'GTPL9261', 'SCHEMBL2682235', 'AUY922,NVP-AUY922', 'LUMINESPIB(NVP-AUY922)', 'BDBM20926', 'CHEBI:91422', 'EX-A611', 'NDAZATDQFDPQBD-UHFFFAOYSA-N', 'BCPP000145', 'DTXSID001336117', 'HMS3295K23', 'HMS3654C15', 'BCP01827', 'BDBM50274536', 'MFCD14635361', 'NSC755762', 's1069', 'AKOS015966502', 'AKOS026750297', 'BCP9001007', 'CCG-264804', 'CS-0136', 'NSC-755762', 'SB16640', 'NCGC00247878-01', 'NCGC00387853-03', '5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide', '5-[2,4-Dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-3-isoxazolecarboxamide', 'AC-33144', 'AS-17014', 'HY-10215', 'SMR004702869', 'A9562', 'FT-0700359', 'SW219319-1', 'CAS:747412-49-3;NVP-AUY922', 'D10646', 'J-516600', 'BRD-K41859756-001-01-9', 'Q10859697', 'Q27082304', 'Q27163272', 'AUY922; VER-52296; AUY 922; VER 52296; AUY-922; VER-52296', '5-(2,4-DIHYDROXY-5-(PROPAN-2-YL)PHENYL)-N-ETHYL-4-(4-((MORPHOLIN-4-YL)METHYL)PHENYL(-1,2-OXAZOLE-3-CARBOXAMIDE', '5-(2,4-dihydroxy-5-isopropylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide', '5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide', 'N-ethyl-5-(4-hydroxy-6-oxo-3-propan-2-yl-1-cyclohexa-2,4-dienylidene)-4-[4-(4-morpholinylmethyl)phenyl]-2H-isoxazole-3-carboxamide', 'AUY922 - NVP-AUY922', 'VER-52296; AUY922; NVP-AUY922', 'Luminespib', 'Luminespib', '747412-49-3']	465.226371	2.27611	both	mcebio	pluskal_mce_1D1_G3_id
RZUOCXOYPYGSKL-GOSISDBHSA-N	RZUOCXOYPYGSKL	Cn1nccc1Nc1nccc(-c2cc(=O)n(C(CO)c3cc(F)c(Cl)cc3)cc2)n1	Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1	Ravoxertinib	['Ravoxertinib', 'GDC-0994', '1453848-26-4', 'GDC0994', '(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one', 'RG-7842', 'Ravoxertinib [INN]', 'Ravoxertinib [USAN]', 'R6AXV96CRH', '1-[(1S)-1-(4-CHLORO-3-FLUOROPHENYL)-2-HYDROXYETHYL]-4-{2-[(2-METHYLPYRAZOL-3-YL)AMINO]PYRIMIDIN-4-YL}PYRIDIN-2-ONE', '(S)-1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methyl-5-pyrazolyl)amino]-4-pyrimidyl]-2(1H)-pyridone', '1-((1S)-1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)-4-pyrimidinyl)-2(1H)-pyridinone', '1-((1S)-1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin- 4-yl)pyridin-2(1H)-one', '1-[(1~{s})-1-(4-Chloranyl-3-Fluoranyl-Phenyl)-2-Oxidanyl-Ethyl]-4-[2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]pyridin-2-One', '1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one', '2(1H)-Pyridinone, 1-((1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)-4-pyrimidinyl)-', '6QB', 'UNII-R6AXV96CRH', 'Ravoxertinib (USAN/INN)', 'Ravoxertinib [USAN:INN]', 'Ravoxertinib(GDC0994)?', 'Ravoxertinib (GDC-0994)', '(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-(1-methyl-1H-pyrazol-5-ylamino)pyrimidin-4-yl)pyridin-2(1H)-one', 'RAVOXERTINIB [WHO-DD]', 'GTPL9229', 'CHEMBL3544964', 'SCHEMBL15245531', 'RZUOCXOYPYGSKL-GOSISDBHSA-N', 'BDBM120095', 'BCP09668', 'EX-A1614', 'MFCD28143918', 'NSC781343', 'NSC800104', 'RG7842', 's7554', 'AKOS027252126', 'CCG-269131', 'CS-3704', 'DB15281', 'NSC-781343', 'NSC-800104', 'example 39 [WO2013130976]', 'NCGC00386401-02', 'AC-33149', 'AS-55994', 'HY-15947', 'D11285', 'US8697715, 39', 'Q27077782', '(S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-Me-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one', '1-[(1S)-1-(4-chloro-3-fluoro-phenyl)-2-hydroxy-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one', '1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-{2-[(1-methyl-1H-pyrazol-5-yl)amino]pyrimidin-4-yl}-1,2-dihydropyridin-2-one', 'J3.611.606D', '2070009-58-2', 'Ravoxertinib hydrochloride', 'GDC-0994 (hydrochloride)', '1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;hydrochloride', 'GDC-0994 hydrochloride', 'GDC 0994 hydrochloride', 'GDC-0994 HCl', 'BCP20235', 'HY-15947A', 'AT13118', 'CS-5092', 'MS-28853', 'Ravoxertinib', 'Ravoxertinib hydrochloride', '2070009-58-2']	440.11638	2.860540000000001	both	mcebio	pluskal_mce_1D1_G3_id
GIUZEIJUFOPTMR-UHFFFAOYSA-N	GIUZEIJUFOPTMR	Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2	Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2	SB 242084	['SB 242084', '181632-25-7', 'SB242084', 'SB-242084', '6-chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline', '1H-Indole-1-carboxamide, 6-chloro-2,3-dihydro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-', '9FEE9A2U4Z', 'CHEMBL14563', '6-chloro-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-2,3-dihydroindole-1-carboxamide', '1H-Indole-1-carboxamide, 6-chloro-2,3-dihydro-5-methyl-N-(6-((2-methyl-3-pyridinyl)oxy)-3-pyridinyl)-', 'SB-242,084', 'UNII-9FEE9A2U4Z', 'GTPL193', 'SCHEMBL507945', 'BDBM85097', 'DTXSID401017151', 'BCP07316', 'EX-A2270', 'PDSP1_001569', 'PDSP2_001553', 'AKOS032945733', 'CS-4329', 'SDCCGSBI-0633767.P001', 'NCGC00186029-01', 'NCGC00186029-02', 'AC-35874', 'AS-79674', 'HY-13409', 'CAS_181632-25-7', 'L000542', 'Q7388908', 'Z3251693121', 'SB-242084; SB242084;SB-242,084', '1215566-78-1', 'SB 242084', 'SB 242084', '181632-25-7']	394.119654	3.283570000000002	both	mcebio	pluskal_mce_1D1_G3_id
JAJLKEVKNDUJBG-UHFFFAOYSA-N	JAJLKEVKNDUJBG	FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	Perfluorotripropylamine	['Perfluorotripropylamine', 'Perfluamine', '338-83-0', 'Tris(perfluoropropyl)amine', 'perfluorotri-n-propylamine', '1-Propanamine, 1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)-', 'Heneicosafluorotripropylamine', '1,1,2,2,3,3,3-heptafluoro-N,N-bis(1,1,2,2,3,3,3-heptafluoropropyl)propan-1-amine', 'CHEBI:38850', 'Heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine', '3T396UK091', 'Perfluorotripropylamine;FTPA;Tris(perfluoropropyl)amine', 'Perfluamina', 'Perfluaminum', 'MFCD00042589', 'C9F21N', 'Perfluaminum [Latin]', 'Perfluamina [Spanish]', 'Perfluamine [INN:BAN]', 'Tris(heptafluoropropyl)amine', 'F-tripropylamine', 'UNII-3T396UK091', 'HSDB 7102', 'EINECS 206-420-2', 'FTPA', '95%, mixture', 'PERFLUAMINE [INN]', 'PERFLUAMINE [HSDB]', 'EC 206-420-2', 'Perfluoro-tri-n-propylamine', 'tris-heptafluoropropyl-amine', 'SCHEMBL64251', 'CHEMBL2104877', 'DTXSID9059834', '1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine', 'FD2054', 'AKOS005762874', '1,1,2,2,3,3,3-Heptafluoro-N,N-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-propanamine', 'FLUOSOL DA PERFLUOROTRIPROPYLAMINE', 'AS-48924', 'PERFLUOROTRI-N-PROPYLAMINE [VANDF]', 'DB-007813', 'HY-108299', 'CS-0028173', 'NS00001647', 'FLUOSOL DA PERFLUOROTRIPROPYLAMINE [MI]', 'A821980', 'Q-201547', 'Q27117994', '4-[(E)-(3-bromoinden-1-ylidene)methyl]-N,N-dimethyl-aniline', '1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine', '1-Propanamine, 1,1,2,2,3,3,3-heptafluoro-N,N-bis(1,1,2,2,3,3,3-heptafluoropropyl)-', '1-Propanamine, 1,1,2,2,3,3,3-heptafluoro-N,N-bis(1,1,2,2,3,3,3-heptafluoropropyl)- [Perfluamine]', 'N,N-Bis(heptafluoropropyl)-1,1,2,2,3,3,3-heptafluoropropan-1-amine, Tris(heptafluoropropyl)amine', 'JAJLKEVKNDUJBG-UHFFFAOYSA-N', 'FT-0602703', 'Perfluorotripropylamine; FTPA; Tris(perfluoropropyl)amine', 'Perfluorotripropylamine', 'Perfluamine', '338-83-0']	520.969542	6.659600000000003	missing	mcebio	pluskal_mce_1D1_G3_id
NCPLTAGJJVCHOW-UHFFFAOYSA-N	NCPLTAGJJVCHOW	CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1	CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1	AQ-13 free base	"['AQ-13 free base', '32571-49-6', 'AQ-13', 'UNII-4K7VT5621X', 'Ro 47-0543', '4K7VT5621X', 'SN 9854', 'CHEMBL144037', 'SCHEMBL1147366', 'AQ-13 (2HCl)', 'GTPL10391', 'DTXSID10186268', ""N'-(7-chloroquinolin-4-yl)-N,N-diethyl-propane-1,3-diamine"", ""N-(7-chloroquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine"", 'AKOS007996035', 'SB17066', 'SN-9584', 'BA177432', 'RO-470543', 'RO-47-0543', 'EN300-6492959', 'Q27259831', 'Z31252300', ""1,3-Propanediamine, N'-(7-chloro-4-quinolinyl)-N,N-diethyl-"", '7-CHLORO-N-[3-(DIETHYLAMINO)PROPYL]QUINOLIN-4-AMINE', ""N'-(7-chloroquinolin-4-yl)-N,N-diethylpropane-1,3-diamine"", ""N-(7-chloro-4-quinolyl)-N',N'-diethyl-propane-1,3-diamine"", '169815-40-1', 'AQ-13 dihydrochloride', 'AQ 13', 'PKT9732S5K', '169815-40-1 (HCl)', 'N1-(7-chloroquinolin-4-yl)-N3,N3-diethylpropane-1,3-diamine dihydrochloride', 'UNII-PKT9732S5K', 'AQ-13Dihydrochloride', 'DTXSID10168761', '(N1-(7-Chloroquinolin-4-yl)-3-(N3,N3-diethylamino)propylamine) dihydrochloride', 'MS-25823', 'HY-100358', 'CS-0018673', 'F82094', 'Q27286604', ""N-(7-chloroquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride"", ""1,3-Propanediamine, N'-(7-chloro-4-quinolinyl)-N,N-diethyl-,     dihydrochloride"", ""1,3-PROPANEDIAMINE, N'-(7-CHLORO-4-QUINOLINYL)-N,N-DIETHYL-, DIHYDROCHLORIDE"", 'AQ-13 free base', 'AQ-13 dihydrochloride', '169815-40-1']"	291.150225	3.222970000000002	positive	mcebio	pluskal_mce_1D1_G3_id
YGUFCDOEKKVKJK-UHFFFAOYSA-N	YGUFCDOEKKVKJK	CC1(N)CCN(c2cnc(-c3c(Cl)c(Cl)ccc3)c(N)n2)CC1	CC1(N)CCN(c2cnc(-c3c(Cl)c(Cl)ccc3)c(N)n2)CC1	SHP099	['SHP099', '1801747-42-1', '6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine', 'SHP-099', '6-(4-Azanyl-4-Methyl-Piperidin-1-Yl)-3-[2,3-Bis(Chloranyl)phenyl]pyrazin-2-Amine', '6-(4-Amino-4-methyl-1-piperidinyl)-3-(2,3-dichlorophenyl)-2-pyrazinamine', 'MFCD29059453', '2-Pyrazinamine, 6-(4-amino-4-methyl-1-piperidinyl)-3-(2,3-dichlorophenyl)-', '6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amin', '5OD', 'SHP099 free base', 'SHP099 2HCl', 'SHP-099 2HCl', 'CHEMBL4060033', 'SCHEMBL16914284', 'BDBM38019', 'US10093646, Compound 1', 'BCP18366', 'BXC74742', 'EX-A1067', 'NSC804254', 's6388', 'AKOS030526670', 'CS-5684', 'NSC-804254', 'SB18819', 'AC-35665', 'BS-16291', 'SY251378', 'DB-107836', 'HY-100388', 'A901187', 'EN300-21637536', 'Q27455906', 'SHP099 hydrochloride', '1801747-11-4', 'SHP099 (hydrochloride)', '6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine hydrochloride', '2200214-93-1', '6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine;hydrochloride', 'SHP099 HCl', 'SHP-099 hydrochloride', 'BCP18365', 'BXC74711', 'EX-A2413', 'AKOS030632792', 'CCG-268507', 'CS-5685', 'HY-100388A', 'AC-33612', 'AS-74543', 'C73436', 'A897812', 'Z2718972757', '6-(4-amino-4-methyl-1-piperidinyl)-3-(2,3-dichlorophenyl)-2-pyrazinamine hcl', '6-(4-amino-4-methyl-1-piperidinyl)-3-(2,3-dichlorophenyl)-2-Pyrazinamine hydrochloride;SHP099 hydrochloride', 'DB-107840', 'SHP099', 'SHP099 (hydrochloride)', '2200214-93-1']	351.101751	2.2089600000000003	positive	mcebio	pluskal_mce_1D1_G3_id
HEKAIDKUDLCBRU-UHFFFAOYSA-N	HEKAIDKUDLCBRU	CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1	CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1	TAK-715	['TAK-715', '303162-79-0', 'TAK 715', 'N-(4-(2-ethyl-4-(m-tolyl)thiazol-5-yl)pyridin-2-yl)benzamide', 'TAK715', 'Benzamide, N-[4-[2-ethyl-4-(3-methylphenyl)-5-thiazolyl]-2-pyridinyl]-', 'CHEMBL363648', 'WE92U03C5Z', 'N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl]benzamide', 'Benzamide, N-(4-(2-ethyl-4-(3-methylphenyl)-5-thiazolyl)-2-pyridinyl)-', 'UNII-WE92U03C5Z', 'C24H21N3OS', 'N-{4-[2-ETHYL-4-(3-METHYLPHENYL)-1,3-THIAZOL-5-YL]PYRIDIN-2-YL}BENZAMIDE', 'T75', 'Kinome_2655', 'N-(4-(2-Ethyl-4-(3-methylphenyl)-thiazol-5-yl)pyridin-2-yl)benzamide', 'N-(4-(2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl)-2-pyridyl)benzamide', 'MLS006011241', 'SCHEMBL297487', 'GTPL9328', 'CHEBI:91360', 'DTXSID20184412', 'TAK0715', 'BCPP000054', 'HMS3244J06', 'HMS3244J10', 'HMS3244J14', 'HMS3265K09', 'HMS3265K10', 'HMS3265L09', 'HMS3265L10', 'HMS3651N12', 'BCP01965', 'EX-A2443', 'BDBM50173609', 'HB0599', 'MFCD17012805', 'NSC785339', 's2928', 'AKOS015904193', 'CCG-268646', 'CS-0073', 'NSC-785339', 'SB19426', 'compound 8h [PMID: 16162000]', 'NCGC00345834-01', 'NCGC00345834-05', 'AC-36073', 'AS-16239', 'HY-10456', 'SMR004703001', 'SY308217', 'TAK-715, >=98% (HPLC)', 'FT-0763334', 'SW219195-1', 'D70787', 'A876221', 'J-017905', 'J-523020', 'BRD-K52751261-001-01-2', 'Q27163230', 'N-(4-(2-Ethyl-4-m-Tolylthazol-5-yl)pyrdn-2-yl)benzamde', 'N-[4-[2-Ethyl-4-(m-tolyl)-5-thiazolyl]-2-pyridyl]benzamide', 'N-[4-[2-ethyl-4-(m-tolyl)thiazol-5-yl]-2-pyridyl]benzamide', 'N-[4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-benzamide', 'TAK-715', 'TAK-715', '303162-79-0']	399.140533	4.690440000000003	positive	mcebio	pluskal_mce_1D1_G3_id
WMDSZGFJQKSLLH-RBBKRZOGSA-N	WMDSZGFJQKSLLH	CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1	CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1	Landiolol	['Landiolol', '133242-30-5', 'ONO-1101', '[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate', 'CID 15034750', '62NWQ924LH', 'LDLL-600', 'LDLL600', 'AOP200704', 'AOP-200704', 'Ono 1101', 'Benzenepropanoic acid, 4-((2S)-2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)-, ((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester', 'Landiolol [INN]', 'NCGC00182709-01', 'NCGC00182709-02', 'UNII-62NWQ924LH', 'Benzenepropanoic acid, 4-[(2S)-2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-, [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester', 'LANDIOLOL [MI]', 'Landiolol [USAN:INN]', 'LANDIOLOL [USAN]', 'LANDIOLOL [WHO-DD]', '(S-(R*,R*))-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)benzenepropanoate', 'SCHEMBL121446', 'CHEMBL1742466', 'DTXSID10158026', 'CHEBI:135809', 'EX-A7978', 'WHO 7516', 'AKOS015896630', 'DB12212', '(-)-((S)-2,2-Dimethyl-1,3-dioxolan-4-yl)methyl p-((S)-2-hydroxy-3-((2-(4-morpholinecarboxamido)ethyl)amino)propoxy)hydrocinnamate', 'Benzenepropanoic acid, 4-(2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, (S-(R*,R*))-', 'NS00069591', 'Q6484656', '(-)-2,2-dimethyl-1,3-dioxolan-4S-ylmethyl 3-[4-[3-[2-(morpholinocarbonylamino)ethylamino]-2S-hydroxypropoxy]phenyl]propionate', '[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-{(2S)-2-hydroxy-3-[{2-[(morpholin-4-ylcarbonyl)amino]ethyl}amino]propoxy}phenyl)propanoate', '144481-98-1', 'Landiolol (hydrochloride)', 'Landiolol hydrochloride', 'Landiolol HCl', 'ONO 1101 hydrochloride', 'ONO-1101 hydrochloride', 'Onoact', 'Landiolol hydrochloride [USAN]', '((S)-2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-((S)-2-hydroxy-3-((2-(morpholine-4-carboxamido)ethyl)amino)propoxy)phenyl)propanoate hydrochloride', 'DTXSID3048605', 'G8HQ634Y17', '[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride', 'Landiolol hydrochloride (JAN)', 'DTXCID0028531', 'LANDIOLOL HYDROCHLORIDE [JAN]', '((S)-2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-((S)-2-hydroxy-3-((2-(morpholine-4-carboxamido)ethyl)amino)propoxy)phenyl)propanoate HCl', 'Benzenepropanoic acid, 4-[(2S)-2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-, [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester, hydrochloride (1:1)', 'CAS-144481-98-1', 'ONO1101 (hydrochloride)', 'UNII-G8HQ634Y17', 'Onoact (TN)', 'ONO 1101;ONO-1101;ONO1101', 'CHEMBL2362410', 'CHEBI:31760', 'LANDIOLOL HYDROCHLORIDE [MI]', 'Tox21_112940', 'Tox21_113021', 'MFCD01937430', 's5540', 'AKOS025311253', 'Tox21_113021_1', 'CCG-269982', 'HY-100607A', 'LANDIOLOL HYDROCHLORIDE [MART.]', 'LANDIOLOL HYDROCHLORIDE [WHO-DD]', 'NCGC00182709-03', 'AC-22604', 'AS-17684', 'Benzenepropanoic acid, 4-(2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, (S-(R*,R*))-, hydrochloride', 'Landiolol hydrochloride, >=98% (HPLC)', 'CS-0019761', 'L0296', 'D01847', 'A808219', 'Q27278937', '[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-{(2S)-2-hydroxy-3-[{2-[(morpholin-4-ylcarbonyl)amino]ethyl}amino]propoxy}phenyl)propanoate hydrochloride', 'Landiolol', 'Landiolol (hydrochloride)', '144481-98-1']	509.273715	0.1678800000000049	both	mcebio	pluskal_mce_1D1_G4_id
DNCAZYRLRMTVSF-UHFFFAOYSA-N	DNCAZYRLRMTVSF	CC(N)(C(=O)O)c1ccc(C(=O)O)cc1	CC(N)(C(=O)O)c1ccc(C(=O)O)cc1	(RS)-MCPG	['(RS)-MCPG', '146669-29-6', '4-(1-amino-1-carboxyethyl)benzoic acid', 'alpha-Mcpg', 'alpha-Methyl-4-carboxyphenylglycine', 'Benzeneacetic acid, alpha-amino-4-carboxy-alpha-methyl-', '(R,S)-MCPG', '(+/-)-alpha-Methyl-(4-carboxyphenyl)glycine', '(rs)-alpha-methyl-4-carboxyphenylglycine', '(+/-)-alpha-Methyl-4-carboxyphenylglycine', '7HJ67IIE31', 'CHEMBL299683', 'UNII-7HJ67IIE31', 'alpha-Amino-4-carboxy-alpha-methylbenzeneacetic acid', '(+/-)-MCPG', '4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID', 'Lopac0_000747', 'SCHEMBL715285', '( inverted question mark)-MCPG', '(+-)-MCPG', '(+/-)MCPG', 'DTXSID80861398', 'DNCAZYRLRMTVSF-UHFFFAOYSA-N', 'HMS3262E16', 'BCP18268', 'Benzeneacetic acid, alpha-amino-4-carboxy-alpha-methyl-, (+-)-', 'WFA66929', 'Tox21_500747', 'BDBM50030627', 'HB0037', 'MFCD00210205', 'AKOS005066801', 'CCG-204832', 'CS-5708', 'LP00747', 'SDCCGSBI-0050725.P002', '(y)-alpha-Methyl-4-carboxyphenylglycine', '(?)-alpha-Methyl-4-carboxyphenylglycine', 'NCGC00015676-03', 'NCGC00015676-04', 'NCGC00015676-05', 'NCGC00015676-06', 'NCGC00015676-09', 'NCGC00024542-02', 'NCGC00024542-03', 'NCGC00024542-04', 'NCGC00261432-01', 'BS-15439', '(r,s)-alpha-methyl-4-carboxyphenylglycine', 'HY-100371', 'EU-0100747', 'Benzeneacetic acid,a-amino-4-carboxy-a-methyl-', 'M 4796', 'L000020', 'SR-01000075733', '(RS)-.ALPHA.-METHYL-4-CARBOXYPHENYLGLYCINE', 'J-008240', 'SR-01000075733-1', '(+/-)-.ALPHA.-METHYL-4-CARBOXYPHENYLGLYCINE', '4-(1-Amino-1-carboxy-ethyl)-benzoic acid(S-M4CPG)', 'Q27268302', '.ALPHA.-METHYL-4-CARBOXYPHENYLGLYCINE, (+/-)-', '( inverted question mark)-alpha-Methyl-4-carboxyphenylglycine', '.ALPHA.-AMINO-4-CARBOXY-.ALPHA.-METHYLBENZENEACETIC ACID', 'BENZENEACETIC ACID, .ALPHA.-AMINO-4-CARBOXY-.ALPHA.-METHYL-', '( inverted exclamation markA)-MCPG', '(RS)-?-Methyl-4-carboxyphenylglycine', 'alpha-Methyl-2-(4-carboxyphenyl)glycine', '(RS)-MCPG', '(RS)-MCPG', '146669-29-6']	209.068808	0.53388	positive	mcebio	pluskal_mce_1D1_G4_id
CGBJSGAELGCMKE-UHFFFAOYSA-N	CGBJSGAELGCMKE	COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1	COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1	Omipalisib	['Omipalisib', '1086062-66-9', 'GSK2126458', 'GSK-2126458', 'GSK 2126458', '2,4-difluoro-N-(2-methoxy-5-(4-(pyridazin-4-yl)quinolin-6-yl)pyridin-3-yl)benzenesulfonamide', '2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide', 'GSK-212', '2,4-Difluoro-N-[2-methoxy-5-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]benzenesulfonamide', '1X8F5A3NA0', 'GSK2126458 (GSK458)', 'Omipalisib (GSK2126458, GSK458)', '2,4-difluoro-N-(2-(methyloxy)-5-(4-(4-pyridazinyl)-6-quinolinyl)-3-pyridinyl)benzenesulfonamide', 'Benzenesulfonamide, 2,4-difluoro-N-(2-methoxy-5-(4-(4-pyridazinyl)-6-quinolinyl)-3-pyridinyl)-', '2,4-difluoro-N-{2-methoxy-5-[4-(pyridazin-4-yl)quinolin-6-yl]pyridin-3-yl}benzenesulfonamide', 'Omipalisib [USAN:INN]', 'UNII-1X8F5A3NA0', 'Omipalisib?', 'GSK458', 'GSK 212', '2,4-difluoro-N-{2-(methyloxy)-5-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl}benzenesulfonamide', 'OMIPALISIB [INN]', 'Omipalisib (USAN/INN)', 'OMIPALISIB [USAN]', 'OMIPALISIB [WHO-DD]', 'MLS006011258', 'Omipalisib; GSK2126458', 'SCHEMBL623194', 'GTPL8974', 'Omipalisib (GSK2126458)', 'CHEMBL1236962', 'CHEBI:95093', 'DTXSID10148604', 'EX-A003', 'GSK-458', '3l08', 'CGBJSGAELGCMKE-UHFFFAOYSA-N', 'HMS3656D09', 'BCP02252', 'BDBM50145416', 'MFCD16038929', 'NSC764092', 'NSC800807', 's2658', 'AKOS015904655', 'CCG-264973', 'CS-0085', 'DB12703', 'NSC-764092', 'NSC-800807', 'SB16572', 'NCGC00250408-01', 'NCGC00250408-05', 'AC-28458', 'AS-16266', 'HY-10297', 'SMR004703011', 'FT-0669061', 'NS00072582', 'SW219502-1', 'A25172', 'D10718', 'GSK-2126458;GSK 2126458; Omipalisib', 'J-507217', 'Q27088179', 'N-[2-Methoxy-5-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]benzenesulfonamide', 'ZIG', 'GSK2126458; GSK458', 'Omipalisib', 'Omipalisib', '1086062-66-9']	505.102017	2.7019100000000007	both	mcebio	pluskal_mce_1D1_G4_id
MZDKLVOWGIOKTN-UHFFFAOYSA-N	MZDKLVOWGIOKTN	CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O	CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O	PF-562271	['PF-562271', '717907-75-0', 'PF-00562271 free base', 'PF-562271 free base', 'PF562271', 'PF 562271', 'CHEMBL1084546', 'N-METHYL-N-[3-[[[2-[(2-OXO-2,3-DIHYDRO-1H-INDOL-5-YL)AMINO]-5-TRIFLUOROMETHYLPYRIMIDIN-4-YL]AMINO]METHYL]PYRIDIN-2-YL]METHANESULFONAMIDE', '717907-75-0 (free base)', 'K5BX8ZA7UF', 'N-methyl-N-(3-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)methanesulfonamide', 'N-[3-[[[2-[(2,3-Dihydro-2-oxo-1H-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]-N-methyl-methanesulfonamide', 'PF-562,271', 'PF562271 besylate;PF 562271 besylate', 'N-methyl-N-(3-((2-(2-oxoindolin-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)pyridin-2-yl)methanesulfonamide', 'N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide', 'PF-562271 BESILATE', 'N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide', 'C21H20F3N7O3S', 'Kinome_3857', '3bz3', 'UNII-K5BX8ZA7UF', 'MLS006011245', 'GTPL9381', 'SCHEMBL1206959', 'CHEBI:91370', 'DTXSID10471000', 'MZDKLVOWGIOKTN-UHFFFAOYSA-N', 'BCPP000114', 'HMS3244K07', 'HMS3244K08', 'HMS3244L07', 'HMS3265M11', 'HMS3265M12', 'HMS3265N11', 'HMS3265N12', 'HMS3651D06', 'AMY21304', 'BCP01852', 'EX-A1385', 'BDBM50318884', 'MFCD16038299', 'NSC754356', 'NSC800849', 's2890', 'PF-562271 [WHO-SDG]', 'AKOS015904318', 'CCG-265006', 'NSC-754356', 'NSC-800849', 'PF-562271- (FAK)', 'NCGC00242495-01', 'NCGC00242495-18', 'AC-27466', 'AS-16220', 'HY-10459', 'SMR004703004', 'FT-0711878', 'SW219484-2', 'PF-562271; VS-6062', 'PF-562,271-26', 'SR-00000003721', 'J-521695', 'SR-00000003721-2', 'BRD-K99545815-001-01-4', 'Q27163236', 'Methanesulfonamide, n-[3-[[[2-[(2,3-dihydro-2-oxo-1h-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]- n-methyl-', 'Methanesulfonamide, N-[3-[[[2-[(2,3-dihydro-2-oxo-1H-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]-N-methyl', 'n-[3-[[[2-[(2,3-dihydro-2-oxo-1h-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]-n-methylmethanesulfonamide', 'N-[3-[[[2-[(2,3-H-2-oxo-1H-indol-5-yl)amino]-5-(trifluoroMe)-4-pyrimidinyl]amino]Me]-2-pyridinyl]-N-Me-methanesulfonamide 95%', 'N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]methanesulfonamide', 'J3.654.805C', 'PF-562271', 'PF-562271', '717907-75-0']	507.130043	1.0693200000000005	positive	mcebio	pluskal_mce_1D1_G4_id
HGVDHZBSSITLCT-JLJPHGGASA-N	HGVDHZBSSITLCT	CN1CCc2c(C1)sc(C(=O)NC1CC(C(=O)N(C)C)CCC1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	EDOXABAN	"['EDOXABAN', '480449-70-5', '912273-65-5', 'DU-176', 'UNII-NDU3J18APO', 'NDU3J18APO', 'DU-176b', 'CHEBI:85973', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide', 'CHEMBL1269025', 'HSDB 8406', 'DTXSID50197398', '480449-70-5 (free base)', 'EDOXABAN (MART.)', 'EDOXABAN [MART.]', ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", 'Edoxaban [USAN]', 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-((1S,2R,4S)-4- ((dimethylamino)carbonyl)- 2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-', 'Edoxaban [USAN:INN]', 'edoxabanum', 'Edoxaban (USAN/INN)', 'EDOXABAN [INN]', 'EDOXABAN [MI]', 'EDOXABAN [WHO-DD]', 'SCHEMBL330046', 'AMY508', 'GTPL7575', 'B01AF03', 'DTXCID60119889', 'HGVDHZBSSITLCT-JLJPHGGASA-N', 'EX-A5582', 'BDBM50328731', 'MFCD13195544', 's4429', 'AKOS005146069', 'CS-1331', 'DB09075', 'NCGC00378907-01', 'NCGC00378907-02', 'NCGC00378907-03', 'AC-35419', 'AS-35107', 'HY-10264', 'D09710', 'A860576', 'EN300-20605508', 'Q21011234', 'Z2301684749', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]ethanediamide"", 'N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide', ""N-(5-Chloro-2-pyridinyl)-N'-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]ethanediamide"", ""N-(5-Chloro-2-pyridinyl)-N'-[4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide;"", ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)"", ""N-(5-chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide"", 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5, 6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl) ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide', ""N-(5-chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", '480449-71-6', 'Edoxaban (tosylate)', 'Edoxaban tosylate', 'Edoxaban tosilate', 'Edoxaban tosylate [USAN]', 'CHEBI:85975', 'Edoxaban TsOH', '32W99UE810', 'Edoxaban tosylate (USAN)', 'DU 176b', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid"", 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-((1S,2R,4S)-4-((dimethylamino)carbonyl)- 2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-, 4-methylbenzenesulfonate (1:1)', ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide, 4- methylbenzenesulfonate"", 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide 4-methylbenzenesulfonate', 'UNII-32W99UE810', 'edoxaban monotosylate', 'edoxaban p-toluenesulfonate', 'edoxaban 4-toluenesulfonate', 'SCHEMBL330918', 'EDOXABAN TOSYLATE [MI]', 'CHEMBL2105682', 'DTXSID10197399', 'EDOXABAN TOSILATE [WHO-DD]', 'BCP14472', 'HY-10264A', 'CS-1332', 'EDOXABAN TOSYLATE [ORANGE BOOK]', 'AC-32017', 'MS-31231', 'D11568', 'Edoxaban TsOH salt;DU-176b;DU 176b;DU176b', 'Q27158827', '4-methylbenzene-1-sulfonic acid--N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide (1/1)', ""Ethanediamide, N-(5-chloro-2-pyridinyl)-N'-((1S,2R,4S)-4-((dimethylamino)carbonyl)-2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-, mono(4-methylbenzenesulfonate)"", 'ETHANEDIAMIDE, N1-(5-CHLORO-2-PYRIDINYL)-N2-((1S,2R,4S)-4-((DIMETHYLAMINO)CARBONYL)- 2-(((4,5,6,7-TETRAHYDRO-5-METHYLTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)-, 4-METHYLBENZENESULPHONATE (1:1)', ""N-(5-CHLOROPYRIDIN-2-YL)-N'-((1S,2R,4S)-4-(N,N-DIMETHYLCARBAMOYL)-2-(5-METHYL-4,5,6,7- TETRAHYDRO(1,3)THIAZOLO(5,4-C)PYRIDINE-2-CARBOXAMIDO)CYCLOHEXYL)OXAMIDE, 4- METHYLBENZENESULPHONATE"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide p-toluenesulfonic acid"", 'EDOXABAN', 'Edoxaban (tosylate)', '480449-71-6']"	547.176851	0.7448600000000015	both	mcebio	pluskal_mce_1D1_G4_id
JADDQZYHOWSFJD-FLNNQWSLSA-N	JADDQZYHOWSFJD	CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O	CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	NECA	"['NECA', '35920-39-9', ""5'-N-Ethylcarboxamidoadenosine"", ""5'-Ethylcarboxamido Adenosine"", ""Adenosine-5'-(N-ethylcarboxamide)"", ""N-ethyl-5'-carboxamidoadenosine"", '[3H]NECA', '1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide', 'MLS000069759', 'CHEMBL464859', 'CHEBI:73284', 'b-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-', 'MFCD00069195', '(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide', 'SMR000058759', '(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide', 'NEC', ""5'-ethylcarboxamidoadenosine"", 'N-Ethylcarboxamidoadenosine', 'Adenosine, N6-Ethyl-carboxamido', ""5'-n-ethylcarboxamidoadenosine (neca)"", '2ydv', 'C12H16N6O4', ""5'-N(Sup 6)-Ethylcarboxamidoadenosine"", ""5'-N-ETHYLCARBOXAMIDO-ADENOSINE"", ""[3H]adenosine-5'-(N-ethylcarboxamide)"", '1qy5', 'Opera_ID_470', '3WC8SJ5ZLJ', '5-N-Ethylcarboxamidoadenosine', 'GTPL377', 'GTPL425', 'MLS002153347', '5 inverted exclamation mark -Ethylcarboxamido Adenosine', 'REGID_for_CID_448222', 'SCHEMBL16585523', 'BDBM21220', ""5'-(N-Ethylcarboxamido)adenosine"", 'Adenosine-5-(N-ethylcarboxamide)', 'JADDQZYHOWSFJD-FLNNQWSLSA-N', 'DTXSID801017234', 'HMS2234O07', 'HMS3412B16', 'HMS3676B16', 's6347', 'AKOS024456749', 'CS-8131', 'NCGC00025260-02', 'NCGC00025260-03', 'NCGC00025260-04', 'NCGC00025260-05', ""5'-(N-Ethylcarboxamido)adenosine, powder"", 'AC-27392', 'MS-24461', 'HY-103173', 'Q27087892', '1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-?-D-ribofuranuronamide', '.beta.-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-', 'beta-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl-', '(2S,3S,4R)-5-(6-Aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide', '(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide', '(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)', '100111-00-0', ""5'-Ethylcarboxamido-adenosine"", ""5''-N-Ethylcarboxamidoadenosine; D-NECA; NECAMolecular Formula: C12H16N6O4"", 'NECA', ""5'-N-Ethylcarboxamidoadenosine"", '35920-39-9']"	308.123303	-2.645229999999997	both	mcebio	pluskal_mce_1D1_G4_id
GPKLWRHHVIBYEO-KMKOMSMNSA-N	GPKLWRHHVIBYEO	O=C1Nc2c(cc(Br)cc2)C1=Cc1cc(O)c(O)c(Br)c1	O=C1Nc2c(cc(Br)cc2)/C1=C/c1cc(O)c(O)c(Br)c1	LC3-mHTT-IN-AN1	['LC3-mHTT-IN-AN1', '486443-73-6', '(3Z)-5-bromo-3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-1H-indol-2-one', '5-Bromo-3-(3-bromo-4,5-dihydroxybenzylidene)indolin-2-one', 'LC3-mHTT-IN-1', 'SCHEMBL22425999', 'EX-A4041', 'MFCD03235520', 'STK521330', 'AKOS000355497', 'LC3-mHTT-IN-AN1 (Compound AN1)', 'BS-44713', 'HY-130258', 'CS-0106127', 'S0778', 'D80996', 'A934521', '(Z)-5-Bromo-3-(3-bromo-4,5-dihydroxybenzylidene)indolin-2-one', '(3Z)-5-bromo-3-(3-bromo-4,5-dihydroxybenzylidene)-1,3-dihydro-2H-indol-2-one', 'LC3-mHTT-IN-AN1', 'LC3-mHTT-IN-AN1', '486443-73-6']	408.894917	2.7006500000000013	negative	mcebio	pluskal_mce_1D1_G4_id
BLFBSGVUERKSST-UHFFFAOYSA-N	BLFBSGVUERKSST	CN1CCN(c2ccc(-n3cc(-c4c(OCC5CCNCC5)cncc4)cn3)cc2)CC1	CN1CCN(c2ccc(-n3cc(-c4c(OCC5CCNCC5)cncc4)cn3)cc2)CC1	MELK-8a	['MELK-8a', '1922153-17-0', '1-Methyl-4-[4-(4-{3-[(Piperidin-4-Yl)methoxy]pyridin-4-Yl}-1h-Pyrazol-1-Yl)phenyl]piperazine', 'MELK-8ahydrochloride', 'CHEMBL3824068', '1-methyl-4-[4-[4-[3-(piperidin-4-ylmethoxy)pyridin-4-yl]pyrazol-1-yl]phenyl]piperazine', 'MELK-8a hydrochloride?', 'MELK-8a?', 'BCP20820', 'EX-A2921', 'BDBM50185433', 'AKOS032960470', 'MELK 8a hydrochloride?;MELK-8a HCl', 'HY-100368', 'CS-0018700', 'Q27456307', '1-Methyl-4-(4-(4-(3-(piperidin-4-ylmethoxy)pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)piperazine', '6BF', '2096992-20-8', 'MELK-8a (hydrochloride)', 'MELK-8a hydrochloride', 'MELK-8A HCL', 'MELK-8AHCL', 'NVP-MELK8a hydrochloride', 'NVS-MELK8a hydrochloride', 'EX-A2922', 'WID99220', 'CS-6237', 'HY-100368A', 'MS-28670', 'F20791', '1-methyl-4-[4-[4-[3-(piperidin-4-ylmethoxy)pyridin-4-yl]pyrazol-1-yl]phenyl]piperazine;hydrochloride', 'MELK-8a', 'MELK-8a (hydrochloride)', '2096992-20-8']	432.26376	1.6514500000000003	positive	mcebio	pluskal_mce_1D1_G4_id
RDDLWMWIRXGSJM-XBXARRHUSA-N	RDDLWMWIRXGSJM	O=C(C=Cc1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1cc(Cl)c(Cl)cc1)C(=O)O2	O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1cc(Cl)c(Cl)cc1)C(=O)O2	GSK682753A	['GSK682753A', '1334294-76-6', '8-[(E)-3-(4-Chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one', 'GSK-682753A', 'EBI2 inhibitor GS682753A', 'GTPL13053', 'AKOS030260724', 'CS-6260', 'MS-28924', 'HY-101192', 'F85517', 'Z2941211650', '(E)-8-(3-(4-Chlorophenyl)acryloyl)-3-(3,4-dichlorobenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one', 'GSK682753A', 'GSK682753A', '1334294-76-6']	478.061776	5.564180000000004	both	mcebio	pluskal_mce_1D1_G4_id
SMKFYHOKXJUJOT-UHFFFAOYSA-N	SMKFYHOKXJUJOT	Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C	Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C	Tyrphostin AG1433	['Tyrphostin AG1433', 'Tyrphostin AG 1433', '168835-90-3', '168836-03-1', '4-(6,7-dimethylquinoxalin-2-yl)benzene-1,2-diol', 'ag1433', '2-(3,4-dihydroxyphenyl)-6,7-dimethylquinoxaline', 'Tyrphostin AG1433 (hydrochloride)', 'SU1433 (hydrochloride); AG1433 (hydrochloride)', 'Tyrphostin AG1433?', 'CHEMBL420364', 'SCHEMBL2156854', 'BDBM17748', 'DTXSID80417738', 'FVWJXPSCXNQKCW-UHFFFAOYSA-N', 'EX-A7560', 'HSCI1_000199', 'AKOS040740480', 'SU 1433', 'MS-23763', 'HY-119757', 'CS-0077937', 'F76480', 'SR-03000001062', 'J-010485', 'SR-03000001062-1', 'SU1433', 'AG-1433', 'SU1433; AG1433', 'Tyrphostin AG1433', 'Tyrphostin AG1433', '168835-90-3']	266.105528	1.48216	both	mcebio	pluskal_mce_1D1_G4_id
XYDNMOZJKOGZLS-NSHDSACASA-N	XYDNMOZJKOGZLS	CC(c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21	C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21	Savolitinib	['Savolitinib', 'Volitinib', '1313725-88-0', 'AZD-6094', 'HMPL-504', 'AZD6094', 'Savolitinib [INN]', 'HMPL504', 'Volitinib(Savolitinib)', '(S)-1-(1-(imidazo[1,2-a]pyridin-6-yl)ethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazine', 'CHEMBL3334567', '2A2DA6857R', '1H-1,2,3-Triazolo(4,5-b)pyrazine, 1-((1S)-1-imidazo(1,2-a)pyridin-6-ylethyl)-6-(1-methyl-1H-pyrazol-4-yl)-', '3-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine', '4-{1-[(1S)-1-{imidazo[1,2-a]pyridin-6-yl}ethyl]-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl}-1-methyl-1H-pyrazole', 'Orpathys', 'UNII-2A2DA6857R', 'AZD-6094Volitinib', 'Volitinib dihydrochloride', 'AZD6094 dihydrochloride', 'Savolitinib (USAN/INN)', 'Savolitinib [USAN:INN]', 'Savolitinib dihydrochloride', 'SAVOLITINIB [USAN]', 'HMPL-504 dihydrochloride', 'SAVOLITINIB [WHO-DD]', 'GTPL9918', 'HMPL 504', 'SCHEMBL12489208', 'EX-A845', 'DTXSID801111016', 'AZD 6094', 'C17H15N9', 'AZD6094, HMPL-504', 'BDBM50023342', 'MFCD28359096', 'NSC782121', 'NSC800966', 's7674', 'AKOS030526403', 'Savolitinib(AZD6094, HMPL-504)', 'CCG-267976', 'DB12048', 'NSC-782121', 'NSC-800966', 'compound 28 [PMID: 25148209]', 'NCGC00475727-01', 'AC-35267', 'AS-35250', 'BV160378', 'HY-15959', 'NS00073442', 'Savolitinib;Volitinib;HMPL-504;AZD-6094', 'D11139', 'EN300-7482485', 'J-690125', 'Q27254463', 'Z3041529961', '(3E)-5-Chloro-3-[(5-{3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl}-2-furyl)methylene]-1,3-dihydro-2H-indol-2-one hydrochloride', '(S)-1-(1-(imidazo[1,2-a]pyridin-6-yl)ethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazine dihydrochloride', '1-((S)-1-(IMIDAZO(1,2-A)PYRIDIN-6-YL)ETHYL)-6-(1-METHYL-1H-PYRAZOL-4-YL)-1H-(1,2,3)-TRIAZOLO(4,5-B)PYRAZINE', 'A14419', 'Volitinib; HMPL-504; AZD-6094', 'Savolitinib', 'Savolitinib', '1313725-88-0']	345.145041	0.8014400000000002	both	mcebio	pluskal_mce_1D1_G5_id
MFORMDAHVCCVEO-UHFFFAOYSA-N	MFORMDAHVCCVEO	CCC(NC(C)=O)(P(=O)(O)O)P(=O)(O)O	CCC(NC(C)=O)(P(=O)(O)O)P(=O)(O)O	75206-88-1	['75206-88-1', '(1-Acetamidopropane-1,1-diyl)bis(phosphonic acid)', 'Phosphonic acid, [1-(acetylaMino)propylidene]bis- (9CI)', '(1-acetamido-1-phosphonopropyl)phosphonic acid', 'SCHEMBL11659802', 'CS-B0376', '1-acetamidopropane-1,1-diphosphonic acid', '(1-Acetamidopropane-1,1-diyl)bis(phosphonicacid)', 'S186', 'Phosphonic acid,[1-(acetylaMino)propylidene]bis- (9CI)', '97759-16-5', '75206-88-1', 'S186', '97759-16-5']	261.016725	-0.4583000000000001	missing	mcebio	pluskal_mce_1D1_G5_id
BSYNRYMUTXBXSQ-UHFFFAOYSA-N	BSYNRYMUTXBXSQ	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)O	aspirin	"['aspirin', 'ACETYLSALICYLIC ACID', '50-78-2', '2-Acetoxybenzoic acid', '2-(Acetyloxy)benzoic acid', 'Acetosal', 'O-Acetylsalicylic acid', 'o-Acetoxybenzoic acid', 'Acenterine', 'Acetophen', 'Acylpyrin', 'Easprin', 'Ecotrin', 'Acetylsalicylate', 'Salicylic acid acetate', 'Acetosalin', 'Aspirdrops', 'Polopiryna', 'Salcetogen', 'Aceticyl', 'Acetonyl', 'Acetylin', 'Acidum acetylsalicylicum', 'Benaspir', 'Colfarit', 'Empirin', 'Endydol', 'Measurin', 'Rhodine', 'Saletin', 'o-Carboxyphenyl acetate', 'Enterosarein', 'Enterosarine', 'Acetisal', 'Acetylsal', 'Aspirine', 'Bialpirinia', 'Entericin', 'Enterophen', 'Micristin', 'Pharmacin', 'Premaspin', 'Salacetin', 'Solpyron', 'Temperal', 'Acesal', 'Acisal', 'Asagran', 'Asteric', 'Duramax', 'Ecolen', 'Extren', 'Globoid', 'Helicon', 'Idragin', 'Rhonal', 'Aspro', 'Novid', 'Rheumintabletten', 'Yasta', 'Solprin acid', 'Benzoic acid, 2-(acetyloxy)-', 'Acimetten', 'Bialpirina', 'Claradin', 'Clariprin', 'Delgesic', 'Entrophen', 'Globentyl', 'Neuronika', 'Acetilum acidulatum', 'Cemirit', 'Decaten', 'Levius', 'Pirseal', 'Solfrin', 'Acetilsalicilico', 'Adiro', 'Aspec', 'Acetosalic acid', '2-acetyloxybenzoic acid', 'Dolean pH 8', 'Triple-sal', 'Spira-Dine', 'ZORprin', 'Contrheuma retard', 'Bi-prin', 'XAXA', 'Acido acetilsalicilico', 'Acide acetylsalicylique', 'Persistin', 'Bayer', '2-Carboxyphenyl acetate', 'A.S.A. empirin', 'ASA', '8-hour Bayer', 'Endosprin', 'Kapsazal', 'Asatard', 'Durlaza', 'Bayer Plus', 'Acetylsalicylsaure', 'Rheumin tabletten', 'Solprin', 'Tasprin', 'Nu-seals aspirin', 'Salicylic acid, acetate', 'Acido O-acetil-benzoico', 'Kyselina acetylsalicylova', '2-Acetoxybenzenecarboxylic acid', 'Acetylsalicylsaeure', 'Azetylsalizylsaeure', 'SP 189', 'St. Joseph Aspirin for Adults', 'A.S.A.', 'St. Joseph', 'Kyselina 2-acetoxybenzoova', 'AC 5230', 'Acetylsalicyclic acid', 'Acetylsalicylicum acidum', 'Aspropharm', 'Cardioaspirin', 'Acetard', 'CHEBI:15365', 'acetyl salicylate', 'S-211', 'ECM', 'NSC-27223', 'acide 2-(acetyloxy)benzoique', 'Bayer Extra Strength Aspirin for Migraine Pain', 'Aspirin (Standard)', 'NSC-406186', 'R16CO5Y76E', 'DTXSID5020108', '2-(acetyloxy)benzoate', 'o-(Acetyloxy)benzoic acid', 'benzoic acid, 2-acetoxy-', 'BAY1019036', 'DTXCID50108', 'Acetylsalicylic acid (who-ip)', 'AXOTAL COMPONENT ASPIRIN', 'AZDONE COMPONENT ASPIRIN', 'CODOXY COMPONENT ASPIRIN', 'AGGRENOX COMPONENT ASPIRIN', 'Aspirin form II', 'DUOCOVER COMPONENT ASPIRIN', 'EXCEDRIN COMPONENT ASPIRIN', 'FIORINAL COMPONENT ASPIRIN', 'NORGESIC COMPONENT ASPIRIN', 'PERCODAN COMPONENT ASPIRIN', 'Q-GESIC COMPONENT ASPIRIN', 'ROXIPRIN COMPONENT ASPIRIN', 'VICOPRIN COMPONENT ASPIRIN', 'YOSPRALA COMPONENT ASPIRIN', 'DUOPLAVIN COMPONENT ASPIRIN', 'EQUAGESIC COMPONENT ASPIRIN', 'INVAGESIC COMPONENT ASPIRIN', 'LANORINAL COMPONENT ASPIRIN', 'MICRAININ COMPONENT ASPIRIN', 'ROBAXISAL COMPONENT ASPIRIN', 'component of Midol', 'ASPIRIN COMPONENT OF AXOTAL', 'ASPIRIN COMPONENT OF AZDONE', 'ASPIRIN COMPONENT OF CODOXY', 'NSC27223', 'ORPHENGESIC COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF AGGRENOX', 'ASPIRIN COMPONENT OF DUOCOVER', 'ASPIRIN COMPONENT OF EXCEDRIN', 'ASPIRIN COMPONENT OF FIORINAL', 'ASPIRIN COMPONENT OF NORGESIC', 'ASPIRIN COMPONENT OF PERCODAN', 'ASPIRIN COMPONENT OF Q-GESIC', 'ASPIRIN COMPONENT OF ROXIPRIN', 'ASPIRIN COMPONENT OF VICOPRIN', 'ASPIRIN COMPONENT OF YOSPRALA', 'SYNALGOS-DC COMPONENT ASPIRIN', 'component of Synirin', 'ASPIRIN COMPONENT OF DUOPLAVIN', 'ASPIRIN COMPONENT OF EQUAGESIC', 'ASPIRIN COMPONENT OF INVAGESIC', 'ASPIRIN COMPONENT OF LANORINAL', 'ASPIRIN COMPONENT OF MICRAININ', 'ASPIRIN COMPONENT OF ROBAXISAL', 'MFCD00002430', 'NSC406186', 'component of Zactirin', 'MEPRO-ASPIRIN COMPONENT ASPIRIN', 'PERCODAN-DEMI COMPONENT ASPIRIN', 'PRAVIGARD PAC COMPONENT ASPIRIN', 'SOMA COMPOUND COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF ORPHENGESIC', 'component of Coricidin', 'component of Persistin', 'component of Robaxisal', 'o-Acetoxybenzoate', 'ASPIRIN COMPONENT OF SYNALGOS-DC', 'DARVON COMPOUND COMPONENT ASPIRIN', 'INVAGESIC FORTE COMPONENT ASPIRIN', 'TALWIN COMPOUND COMPONENT ASPIRIN', 'NCGC00015067-04', 'Acetysal', 'ACIDUM ACETYLSALICYLICUM (WHO-IP)', 'ASPIRIN COMPONENT OF MEPRO-ASPIRIN', 'ASPIRIN COMPONENT OF PERCODAN-DEMI', 'ASPIRIN COMPONENT OF PRAVIGARD PAC', 'ASPIRIN COMPONENT OF SOMA COMPOUND', 'Istopirin', 'Magnecyl', 'Medisyl', 'Polopirin', 'ORPHENGESIC FORTE COMPONENT ASPIRIN', 'Ronal', 'ASPIRIN COMPONENT OF DARVON COMPOUND', 'ASPIRIN COMPONENT OF INVAGESIC FORTE', 'ASPIRIN COMPONENT OF TALWIN COMPOUND', 'ASPIRIN (MART.)', 'ASPIRIN [MART.]', 'Bayer Buffered', 'ASPIRIN COMPONENT OF ORPHENGESIC FORTE', 'Aspro Clear', 'component of Ascodeen-30', 'ASPIRIN (USP-RS)', 'ASPIRIN [USP-RS]', 'WLN: QVR BOV1', 'aspirin (acetylsalicylic acid)', 'AcetylsalicylicAcid', 'Aspirina 03', 'Acetylsalycilic acid', 'acetyl salicylic acid', 'ASPIRIN (USP MONOGRAPH)', 'ASPIRIN [USP MONOGRAPH]', 'component of Darvon with A.S.A', 'Bayer Aspirin 8 Hour', 'Asaphen', 'Aspalon', 'Asprin', ""Bayer Children's Aspirin"", 'Nu-seals', 'component of St. Joseph Cold Tablets', 'Aspir-Mox', 'Durlaza ER', 'Acetylsalicylsaure [German]', 'CAS-50-78-2', 'Acetoxybenzoic acid', 'Acetysalicylic acid', 'AIN', 'SMR000059138', 'Ascoden-30', 'CCRIS 3243', 'HSDB 652', 'Acide acetylsalicylique [French]', 'Acido acetilsalicilico [Italian]', 'Kyselina acetylsalicylova [Czech]', 'Acido O-acetil-benzoico [Italian]', 'SR-01000075668', 'Kyselina 2-acetoxybenzoova [Czech]', 'EINECS 200-064-1', 'NSC 27223', 'Aspirin [USP:BAN:JAN]', 'Bayer Enteric 325 mg Regular Strength', 'BRN 0779271', 'vetality', 'Bay E4465', 'UNII-R16CO5Y76E', 'Bayer Enteric 81 mg Adult Low Strength', 'Cardioaspirina', 'Acetyonyl', 'Angettes', 'Asacard', 'Ascolong', 'Aspirina', 'AspirinChewable', 'Bayer Enteric 500 mg Arthritis Strength', 'Cardiprin', 'Claragine', 'Colsprin', 'Encaprin', 'Fasprin', 'Medpurine', 'Miniasal', 'Salospir', 'Acesan', 'careone aspirin', 'Toldex', 'Aramark Aspirin', 'Aspirin Powder', 'Aspirin Regimen', 'AspirinEC', 'Canine Aspirin', 'Coated Aspirin', 'Enteric Aspirin', 'Equate Aspirin', 'Leader Aspirin', 'Rapidol Aspirin', 'Rexall Aspirin', 'Sunmark Aspirin', 'Topcare Aspirin', 'AI3-02956', 'Aspirin Bolus', 'Aspirin Nsaid', 'Bayer Aspirin', 'Rugby Aspirin', 'Aspi-cor', 'Buffered Aspirin', 'Chewable Aspirin', 'Equaline Aspirin', 'Geritrex Aspirin', 'McKesson Aspirin', 'AspirinNSAID', 'Azetylsalizylsaure', 'Aspirin EC', 'aspirinpain relief', 'Childrens Aspirin', 'Unishield Aspirin', 'ASA Empirin', '1oxr', '2-Acetoxybenzoate', 'Aspirin 5 Grain', 'Care One Aspirin', 'Bufferin Arthritis', 'ULINE Aspirin', 'CAREALL Aspirin', 'MooreBrand Aspirin', 'Aspica (Aspirin)', 'Aspirin 81mg', 'Dg Health Aspirin', 'Medi-first Aspirin', 'Basic Care Aspirin', 'caring mill aspirin', 'Dr Pausins Aspirin', 'Good Sense Aspirin', 'rugby adult aspirin', 'Aspirin 325mg', 'Aspirin 81', 'Aspirin 81 mg', 'Aspirin,(S)', 'Up and Up Aspirin', 'Aspalon (JAN)', 'Durlaza (TN)', 'Easprin (TN)', 'Health Mart Aspirin', 'MBR Aspirin Powder', 'Pain Relief Aspirin', 'Solves-aspirinCherry', 'Aspirin 325 mg', 'Aspirin Pain reliver', 'Tri-buffered Aspirin', 'acetyl-salicylic acid', 'Aspirin 325', 'Aspirin 50 CT', 'AspirinEnteric Coated', 'ASPRISOL', 'Crane Safety Aspirin', 'equate aspirinchewable', 'Health Sense Ecpirin', 'Henry Schein Aspirin', 'sunmark adult aspirin', 'Travel Savvy Aspirin', 'VAZALORE', 'ASPIRINLow Strength', 'acetyl salicyclic acid', 'Adult Aspirin Regimen', 'Aspirin Bolus-240', 'AspirinDelayed Release', 'Bayer Aspirin Regimen', 'Bayer Genuine Aspirin', 'Direct Safety Aspirin', 'Moore Medical Aspirin', 'o-(Acetyloxy)benzoate', 'Rapid Comfort Aspirin', 'Safety Coated Aspirin', 'signature care aspirin', 'Aspirinregular strength', 'ASSURED ASPIRIN', 'Percodan (Salt/Mix)', 'Adult Chewable Aspirin', 'Biovanta Double Action', 'Enteric Coated Aspirin', 'Extra Strength Aspirin', 'ADVANCED ASPIRIN', 'Ascriptin (Salt/Mix)', 'Micrainin (Salt/Mix)', 'VALUMEDS ASPIRIN', '2-acetoxy benzoic acid', 'Aspirin tablet 325mg', 'Chewable Aspirin 81mg', 'Dye-Free Aspirin 81', 'Family Wellness Aspirin', 'Physicians Care Aspirin', 'RHODINE NC RP', 'Signature Care Aspririn', 'Spectrum_001245', '2-Acetylsalicyclic acid', 'First Aid Only Aspirin', 'Acide acetyl salicylique', 'ASPIRIN [VANDF]', 'Medique at Home Aspirin', 'ASPIRIN [HSDB]', 'Aspirin Regular Strength', 'Ecotrin Regular Strength', 'Medi-First Plus Aspirin', 'Medique Products Aspirin', 'Regular Strength Aspirin', 'Salicylic acid, acetyl-', 'ASPIRIN [JAN]', 'Bayer PlusExtra Strength', 'Circle K Aspirin 325', 'Pharbest Aspirin 325mg', 'ASPIRIN [MI]', 'CHEMBL25', 'health mart adult aspirin', 'Spectrum2_001899', 'Spectrum3_001295', 'Spectrum4_000099', 'Spectrum5_000740', 'Aspirin (JP17/USP)', 'Lopac-A-5376', 'Salycylacetylsalicylic acid', 'ASPIRIN480', 'BAYER 500 mg', 'Chronic Pain/Fever Relief', 'CARDIASPIRIN PROTECT', 'NobleAid PAIN RELIEVER', 'Berkley and Jensen Aspirin', 'Epitope ID:114151', 'Percodan Demi (Salt/Mix)', 'Soma Compound (Salt/Mix)', 'EC 200-064-1', 'Acetylsalicylic acid, 99%', 'ASPIRINEXTRA STRENGTH', 'cid_2244', 'Pravigard PAC (Salt/Mix)', 'SCHEMBL1353', 'Up and Up Chewable Aspirin', 'ASPIRIN BOLUS-480', 'AspirinEnteric Safety Coated', 'AspirinEnteric Safety-Coated', 'Regular Strength Aspirin EC', '2-(Acetyloxy)-benzoic acid', 'Bay-e-4465', 'Plus PharmaNSAID 325 mg', '365 Everyday Value Aspirin', 'Alka-Seltzer Original Flavor', 'Aspirin 81mg Enteric coated', 'AspirinLow Strength, Enteric', 'Critical Care Aspirin To Go', 'Lopac0_000038', 'ASPIRIN 325 MG EC', 'KBioGR_000398', 'KBioGR_002271', 'KBioSS_001725', 'KBioSS_002272', '4-10-00-00138 (Beilstein Handbook Reference)', 'MLS001055329', 'MLS001066332', 'MLS001336045', 'MLS001336046', 'ASPIRIN [ORANGE BOOK]', 'BAYER Aspirin Extra Strength', 'BIDD:GT0118', 'DivK1c_000555', 'Lil Drug Store Aspirin 325', 'SPECTRUM1500130', 'Aspirin 81 mg Enteric Coated', 'Bayer Aspirin Regimen Chewable', 'Bayer Chewable-Aspirin Regimen', 'Good Neighbor Pharmacy Aspirin', 'Rapidol Aspirin Display 2x25', 'SPBio_001838', 'Acetylsalicylic acid, >=99%', 'Buffered AspirinFor Small Dogs', 'GTPL4139', 'O-Acetylsalicylic acid; Aspirin', 'MBR Aspirin Bolus 240 Grains', 'BDBM22360', 'HMS501L17', 'KBio1_000555', 'KBio2_001725', 'KBio2_002271', 'KBio2_004293', 'KBio2_004839', 'KBio2_006861', 'KBio2_007407', 'KBio3_002149', 'KBio3_002751', 'Empirin with Codeine (Salt/Mix)', 'Pharbest Regular Strength Aspirin', 'Value PharmaAspirin Pain Reliever', 'Acetylsalicylic acid, >=99.0%', 'cMAP_000006', 'component of Zactirin (Salt/Mix)', 'First Aid Direct Chewable Aspirin', 'NINDS_000555', 'ASPIRIN Analgesic and Antipyretic', 'HMS1920E13', 'HMS2090G03', 'HMS2091K13', 'HMS2233L18', 'HMS3260G17', 'HMS3372N15', 'HMS3656N14', 'HMS3715P19', 'HMS3866L03', 'HMS3885G03', 'Pharmakon1600-01500130', 'ACETYLSALICYLIC ACID [INCI]', 'Bayer Aspirin Regimenenteric coated', 'BCP21790', 'STR01551', 'ACETYLSALICYLIC ACID; ASPIRIN', 'BAYER AspirinExtra Strength Caplets', 'Tox21_110076', 'Tox21_202117', 'Tox21_300146', 'Tox21_500038', 'Buffered aspirin, effervescent tablet', 'CCG-39490', 'HY-14654R', 'NSC755899', 's3017', 'ACETYLSALICYLIC ACID [WHO-DD]', 'Bufferin Regular Strength Pain Relief', 'enteric coated aspirinRegular Strength', 'AKOS000118884', 'Aspirin Enteric Coated Tablets 81 mg', 'component of Ascodeen-30 (Salt/Mix)', 'Tox21_110076_1', 'ACETYLSALICYLIC ACID [EMA EPAR]', 'ACETYLSALICYLICUM ACIDUM [HPUS]', 'Aspirin 81 mg Delayed Release Tablets', 'CS-2001', 'DB00945', 'LP00038', 'NSC-755899', 'PL-2200', 'SDCCGSBI-0050027.P005', 'Value PharmaPain RelieverExtra Strength', 'AspirinEnteric Coated, Regular Strength', 'BAY-1019036', 'IDI1_000555', 'Regular Strength Enteric Coated Aspirin', 'ACETYLSALICYLIC ACID [GREEN BOOK]', 'Acetylsalicylic acid, analytical standard', 'Aspirin Delayed Release Tablets, 81 mg', 'Buffered AspirinFor Medium to Large Dogs', 'Coraspirin 81 mg Enteric Coasted Tablet', 'NCGC00015067-01', 'NCGC00015067-02', 'NCGC00015067-03', 'NCGC00015067-05', 'NCGC00015067-06', 'NCGC00015067-07', 'NCGC00015067-08', 'NCGC00015067-09', 'NCGC00015067-10', 'NCGC00015067-11', 'NCGC00015067-12', 'NCGC00015067-13', 'NCGC00015067-14', 'NCGC00015067-24', 'NCGC00015067-26', 'NCGC00090977-01', 'NCGC00090977-02', 'NCGC00090977-03', 'NCGC00090977-04', 'NCGC00090977-05', 'NCGC00090977-06', 'NCGC00090977-07', 'NCGC00254034-01', 'NCGC00259666-01', 'NCGC00260723-01', 'Aspirin, meets USP testing specifications', 'HY-14654', 'NCI60_002222', 'ACETYLSALICYLIC ACID [EP MONOGRAPH]', 'Aspirin 81mg Enteric coatedDelayed Release', 'Cardioaspirin 81 mg Enteric Coated Tablet', 'SBI-0050027.P004', 'UNM-0000306102', 'component of Darvon with A.S.A (Salt/Mix)', 'CS-0694916', 'EU-0100038', 'NS00000658', 'SW199665-2', 'CARISOPRODOL COMPOUND COMPONENT ASPIRIN', 'EN300-19606', 'A 5376', 'Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile', 'C01405', 'D00109', 'E80792', 'Q18216', 'Safety Coated Aspirin 325 mg Regular Strength', 'AB00051918-08', 'AB00051918_09', 'AB00051918_10', 'ASPIRIN COMPONENT OF CARISOPRODOL COMPOUND', 'Arthritis Pain Formula Maximum Strength (Salt/Mix)', 'Health Mart Regular Strength Enteric Coated Aspirin', 'Natural Aspirin plus Tart Cherry Dietary Supplement', 'SR-01000075668-1', 'SR-01000075668-4', 'SR-01000075668-6', 'Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%', 'Aspirin 81mg Enteric coatedLow Strength Aspirin Regimen', 'Aspirin, British Pharmacopoeia (BP) Reference Standard', 'CLOPIDOGREL/ACETYLSALICYLIC ACID COMPONENT ASPIRIN', 'F2191-0068', 'Natural Aspirin plus Immune Supporting Dietary Supplement', 'Natural Aspirin plus Lemon and Honey Dietary Supplement', 'Z104474430', 'ACETYLSALICYLIC ACID (also part of CARBSALATE CALCIUM)', 'ASPIRIN COMPONENT OF CLOPIDOGREL/ACETYLSALICYLIC ACID', 'Aspirin, United States Pharmacopeia (USP) Reference Standard', 'D41527A7-A9EB-472D-A7FC-312821130549', 'Acetylsalicylic acid, European Pharmacopoeia (EP) Reference Standard', 'Acetylsalicylic acid, BioReagent, plant cell culture tested, >=99.0%', 'Acetylsalicylic acid for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12', '11126-35-5', 'Aspirin (Acetyl Salicylic Acid), Pharmaceutical Secondary Standard; Certified Reference Material', 'Acetylsalicylic acid-carboxy-14c', 'STL137674', 'DS-017139', 'Aspirin USP-26', 'Aspirin USP (3080)', 'Aspirin USP (2080B)', 'Acetylsalicylic acid-[13C]', '(non-d)Acetylsalicylic Acid-d3', 'FT-0655181', 'FT-0661360', '5749-67-7', 'Carbasalate calcium', 'Calurin', '52080-78-1', 'CARBASPIRIN', 'Acetylsalicylic acid-urea mixt.', 'UNII-73J0P7720Y', 'Carbasalate', '73J0P7720Y', 'Calcium carbasalate', 'Calcium acetylsalicylic carbamidate', 'CARBASALATE [WHO-DD]', 'C9H8O4.CH4N2O', 'DTXSID70200070', 'C9-H8-O4.C-H4-N2-O', 'Benzoic acid, 2-(acetyloxy)-, mixt. with urea', 'Q27266181', 'aspirin', 'Carbasalate calcium', '5749-67-7']"	180.042259	0.79298	missing	mcebio	pluskal_mce_1D1_G5_id
IYCJJVVXEHZJHE-CHHVJCJISA-N	IYCJJVVXEHZJHE	O=C(O)COc1c(C=C2SC(=S)N(Cc3cnccc3)C2=O)cc(Br)cc1	O=C(O)COc1c(/C=C2\SC(=S)N(Cc3cnccc3)C2=O)cc(Br)cc1	Skp2 Inhibitor C1	['Skp2 Inhibitor C1', '432001-69-9', 'SKPin C1', 'Skp2 Inhibitor C1(SKPin C1)', '2-[4-bromo-2-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid', 'VC-1699', '2-(4-bromo-2-((4-oxo-3-(pyridin-3-ylmethyl)-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid', '2-[4-Bromo-2-[[4-oxo-3-(3-pyridinylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]phenoxy]acetic acid', 'Skp2 inhibitor C1 (SKPin C1)', 'SCHEMBL15702364', '2-(4-bromo-2-{[(5Z)-4-oxo-3-[(pyridin-3-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid', 's8652', 'AKOS000406509', 'CCG-269403', 'CS-3170', 'BS-17281', 'HY-16661', 'C75163', 'AB00117310-01', 'A935175', '(4-Bromo-2-{(Z)-[4-oxo-3-(3-pyridinylmethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid', '(4-bromo-2-{[4-oxo-3-(3-pyridinylmethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid', 'STK001298', 'A14424', '(4-bromo-2-{(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid', 'Skp2 Inhibitor C1', 'Skp2 Inhibitor C1', '432001-69-9']	463.950011	3.1370700000000022	missing	mcebio	pluskal_mce_1D1_G5_id
RYBLECYFLJXEJX-UHFFFAOYSA-N	RYBLECYFLJXEJX	Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1	Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1	Glumetinib	['Glumetinib', '1642581-63-2', 'SCC244', 'gumarontinib', 'SC-C244', '6-(1-Methyl-1H-pyrazol-4-yl)-1-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl)sulfonyl)-1H-pyrazolo[4,3-b]pyridine', '6-(1-Methyl-1H-pyrazol-4-yl)-1-[[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonyl]-1H-pyrazolo[4,3-b]pyridine', '7JTT036WGX', '6-(1-methylpyrazol-4-yl)-1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,3-b]pyridine', '6-(1-Methyl-1H-pyrazol-4-yl)-1-((6-(1-methyl-1H-pyrazol-4-yl)imidazo(1,2-a)pyridin-3-yl)sulfonyl)-1H-pyrazolo(4,3-b)pyridine', 'gumarontinib [INN]', 'glumetinib (pseoudo INN)', 'UNII-7JTT036WGX', 'SCC224', 'CHEMBL4594400', 'SCHEMBL16368659', 'GTPL11623', 'SCC 244', 'SCC-224', 'BCP31155', 'EX-A3199', 's8676', 'AKOS037515682', 'AC-32584', 'BS-15596', 'BS166578', 'HY-116000', 'CS-0063414', 'SCC244; SC-C244; SCC 244', 'D81195', 'A930134', '1H-Pyrazolo[4,3-b]pyridine, 6-(1-methyl-1H-pyrazol-4-yl)-1-[[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonyl]-', '6-(1-methyl-1H-pyrazol-4-yl)-1-[6-(1-methyl-1Hpyrazol-4-yl)imidazo[1,2-a]pyridine-3-sulfonyl]-1Hpyrazolo[4,3-b]pyridine', 'Glumetinib', 'Glumetinib', '1642581-63-2']	459.122592	0.6063199999999991	both	mcebio	pluskal_mce_1D1_G5_id
SUDAHWBOROXANE-SECBINFHSA-N	SUDAHWBOROXANE	O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1	O=C(NOC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1	391210-10-9	['391210-10-9', 'PD0325901', 'PD 0325901', 'Mirdametinib', 'PD-0325901', '(R)-N-(2,3-Dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide', 'PD-325901', 'N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide', '(R)-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-(2-FLUORO-4-IODOPHENYLAMINO)BENZAMIDE', 'PD 325901', 'C16H14F3IN2O4', 'Mirdametinib [USAN]', '391209-97-5', '86K0J5AK6M', 'CHEMBL507361', 'DTXSID0044024', 'CHEBI:88249', 'Pd 901', 'N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide', 'Mirdametinib (USAN)', 'NCGC00189075-01', 'Pd 03525901', 'Benzamide, N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-', 'N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide', 'Benzamide, N-((2R)-2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)-', 'N-((R)-2,3-dihydroxy-propoxy)-3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-benzamide', 'N-[((R)-2,3-dihydroxypropyl)oxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide', 'N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-benzamide', 'UNII-86K0J5AK6M', 'PD325901', 'N-[(R)-2,3-Dihydroxy-propoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-benzamide', '4BM', 'N-(((R)-2,3-DIHYDROXYPROPYL)OXY)-3,4-DIFLUORO-2-((2-FLUORO-4-IODOPHENYL)AMINO)BENZAMIDE', 'N-((2R)-2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-((2-FLUORO-4-IODOPHENYL)AMINO)-BENZAMIDE', 'MIRDAMETINIB [INN]', 'MIRDAMETINIB [WHO-DD]', 'PD0325901(Mirdametinib)', 'SCHEMBL172904', 'GTPL7935', 'DTXCID8024024', 'EX-A102', '(S)-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide', 'BCPP000126', 'BDBM104963', 'HMS3648A14', 'AMY36437', 'Tox21_113364', 'HB2240', 'MFCD08435926', 'NSC755770', 'NSC800840', 's1036', 'WHO 11299', 'AKOS015855518', 'BCP9001057', 'CCG-221316', 'CS-0062', 'DB07101', 'EX-8602', 'NSC-755770', 'NSC-800840', 'NCGC00381744-09', 'HY-10254', 'US8575391, Q', 'CAS-391210-10-9', 'NS00069616', 'SW218101-2', 'D11675', 'PD-0325901,PD325901', 'PD 0325901, >=98% (HPLC)', 'PD0325901 (PD325901)', 'SR-01000946344', 'J-502503', 'SR-01000946344-1', 'BRD-K49865102-001-01-9', 'Q27088255', 'N-((R)-2,3-Dihydroxy[propoxy)-3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-benzamide', 'N-[(2R)-2,3-Dihydroxypropoxy]-3,4-d ifluoro-2-[(2-fluoro-4-iodophenyl)amino]-benzamide', 'N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]- benzamide', '(-)-N-(((R)-2,3-DIHYDROXYPROPYL)OXY)-3,4-DIFLUORO-2-((2-FLUORO-4-IODOPHENYL)AMINO)BENZAMIDE', 'N-(((R)-2,3-DIHYDROXYPROPYL)OXY)-3,4-DIFLUORO-2-((2-FLUORO-4-IODOPHENYL)AMINO)BENZAMIDE N-((2R)-2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-(2-FLUORO-4-IODOANILINO)BENZAMIDE', 'SUDAHWBOROXANE-SECBINFHSA-N', 'BB 0261791', 'MFCD09909925', 'Benzamide,N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-', 'N-(2,3-Dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodophenylamino)benzamide', 'N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2[(2-fluoro-4-iodophenyl)amino]-benzamide', '391210-10-9', 'PD0325901', '391210-10-9']	481.99504	1.6507699999999998	both	mcebio	pluskal_mce_1D1_G5_id
OQWKEEOHDMUXEO-BQYQJAHWSA-N	OQWKEEOHDMUXEO	CCCCCC=CC(=O)CCc1cc(OC)c(O)cc1	CCCCC/C=C/C(=O)CCc1cc(OC)c(O)cc1	6-Shogaol	['6-Shogaol', 'Shogaol', '555-66-8', 'enexasogaol', '(6)-Shogaol', '[6]-Shogaol', '23513-13-5', '(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one', 'Trans-6-Shogaol', 'Shogaol (6-Shogaol)', 'CCRIS 2038', '1-(4-Hydroxy-3-methoxyphenyl)-4-decen-3-one', '1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one', 'UNII-83DNB5FIRF', '83DNB5FIRF', '4-DECEN-3-ONE, 1-(4-HYDROXY-3-METHOXYPHENYL)-', 'CHEBI:10138', 'NSC-752389', 'CHEMBL25948', '4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (E)', '6-Shogaol (constituent of ginger) [DSC]', '(E)-1-(4-Hydroxy-3- methoxyphenyl)dec-4-en-3-one', 'NSC 752389', '(4E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one', '[6]-Shogaol;6-Shogaol', 'trans-6-Shogaol;(E)-[6]-Shogaol', 'MFCD01736094', 'ENEXASOGAOL [INN]', 'SCHEMBL49054', 'GTPL9773', 'MEGxp0_001217', 'Shogaol, >=90% (HPLC)', 'ACon1_001190', '4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)-', '[6]-Shogaol, analytical standard', 'DTXSID301336611', '6-Shogaol (constituent of ginger)', 'BDBM50237536', 'BDBM50240419', 'NSC752389', 'AKOS015888385', 'CCG-267210', 'CS-6175', 'NCGC00169591-01', 'NCGC00169591-02', 'AC-34334', 'AS-55975', 'HY-14616', 'H1771', 'NS00097161', 'S9043', '4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)', 'Q-100639', 'Q2746448', 'W-206831', 'BRD-K23331196-001-01-9', '(E)-1-(4-Hydroxy-3-methoxy-phenyl)-dec-4-en-3-one', '[(E)-1-(4-hydroxy-3-methoxyphenyl)-dec-4-en-3-one]', '1-(4-Hydroxy-3-methoxyphenyl)-4-dodecen-3-one, 9CI', 'A14648', '[6]-Shogaol; 6-Shogaol', '6-Shogaol', 'Shogaol', '555-66-8']	276.172545	3.059470000000002	missing	mcebio	pluskal_mce_1D1_G5_id
LEXMMFPAPDGYGZ-UHFFFAOYSA-N	LEXMMFPAPDGYGZ	CC(C)(O)c1cc2c(s1)c(N1CCOCC1)nc(-c1cnc(N)nc1)n2	CC(C)(O)c1cc2c(s1)c(N1CCOCC1)nc(-c1cnc(N)nc1)n2	GNE-493	['GNE-493', '1033735-94-2', 'GNE493', '2-(2-(2-Aminopyrimidin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)propan-2-ol', '0L843LS9YK', 'CHEMBL1084926', '2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol', '2-[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol', 'UNII-0L843LS9YK', 'SCHEMBL4438862', 'LEXMMFPAPDGYGZ-UHFFFAOYSA-N', 'HMS3244E03', 'HMS3244E04', 'HMS3244F03', 'BCP06045', 'EX-A1073', 'GNE-493?', 'BDBM50312613', 's6517', 'AKOS030526212', 'CS-3358', 'NCGC00345838-01', 'NCGC00345838-04', 'AC-35381', 'AS-16259', 'DA-28747', 'HY-10811', 'Thieno(3,2-d)pyrimidine-6-methanol, 2-(2-amino-5-pyrimidinyl)-alpha,alpha-dimethyl-4-(4-morpholinyl)-', 'Q27236933', 'THIENO(3,2-D)PYRIMIDINE-6-METHANOL, 2-(2-AMINO-5-PYRIMIDINYL)-.ALPHA.,.ALPHA.-DIMETHYL-4-(4-MORPHOLINYL)-', 'MFCD18251526', 'FT-0767202', 'A14432', 'GNE-493', 'GNE-493', '1033735-94-2']	372.136845	0.1701300000000002	positive	mcebio	pluskal_mce_1D1_G5_id
KUFRQPKVAWMTJO-LMZWQJSESA-N	KUFRQPKVAWMTJO	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	alvespimycin	['alvespimycin', '17-DMAG', '467214-20-6', 'DMAG', 'Alvespimycin [INN]', '17-dimethylaminoethylamino-17-demethoxygeldanamycin', 'CHEBI:65324', '17-(dimethylaminoethylamino)-17-demethoxygeldanamycin', '150270-08-9', '17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN', '001L2FE0M3', 'NSC-707545', '((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-dimethylaminoethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo(16.3.1)docosa-4,6,10,18,21-pentaen-9-yl) carbamate', '17-(DIMETHYLAMINOETHYLAMINO)-17-DEMETHOXYGELDANAMYCIN HCL', '17-Dimethylaminogeldanamycin', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate', '[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate', 'NSC707545', '(4E,6Z,10E,12S,13R,16R)-19-(2-(Dimethylamino)ethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate', 'KOS1022', 'KOS 1022', 'UNII-001L2FE0M3', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-((2-(DIMETHYLAMINO)ETHYL)AMINO)-13-HYDROXY-8,14-DIMETHOXY-4,10,12,16-TETRAMETHYL-3,20,22-TRIOXO-2-AZABICYCLO(16.3.1)DOCOSA-1(21),4,6,10,18-PENTAEN-9-YL CARBAMATE', 'ALVESPIMYCIN [WHO-DD]', '17-dimethylaminoethylamino-17-demethoxy-geldanamycin', '17-(dimethylaminoethylamino)-17-demethoxy-geldanamycin', 'GTPL9828', 'SCHEMBL5449716', 'CHEBI:94772', 'DTXSID00963646', 'KUFRQPKVAWMTJO-LMZWQJSESA-N', 'EX-A1103', 'BDBM50005781', 'CS-0912', 'DB12442', 'AC-33174', 'HY-10389', 'M03709', 'A1-50459', 'Q4552287', 'BRD-K83988098-001-02-0', 'BRD-K83988098-003-01-8', 'Dimethylaminoethylamino-17-demethoxygeldanamycin, 17-', '17-Demethoxy-17-[[2-(dimethylamino)ethyl]amino]geldanamycin', 'GELDANAMYCIN, 17-DEMETHOXY-17-((2-(DIMETHYLAMINO)ETHYL)AMINO)-', '[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate', 'NSC 707545', 'MFCD08457919', '467214-21-7', 'Alvespimycin (hydrochloride)', 'Alvespimycin hydrochloride', 'Alvespimycin HCl', 'KOS-1022', '17-DMAG HCl', 'Alvespimycin (17-DMAG) HCl', 'Alvespimycin hydrochloride [USAN]', 'BMS-826476', 'Alvespimycin hydrochloride (USAN)', '612K359T69', '[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hydrochloride', '17-DMAG hydrochloride', '17-DMAG (Alvespimycin) HCl', 'UNII-612K359T69', '17-DMAG.HCl', 'MLS006011078', '17-DMAG, Hydrochloride Salt', '17-DMAG HCl (Alvespimycin)', '17-Demethoxy-17-[[2-(dimethylamino)ethyl]amino]geldanamycin hydrochloride', 'CHEMBL2105630', 'DTXSID40431773', 'EX-A4128', 'MFCD09026908', 's1142', 'AKOS024457196', 'BMS 826476', 'CCG-264834', 'CS-0162', 'AC-36740', 'HY-12024', 'SMR004702866', 'ALVESPIMYCIN HYDROCHLORIDE [WHO-DD]', 'D06554', 'Q27263276', '17-Demethoxy-17-[[2(dimethylamino)ethyl]amino] geldanamycin hydrochloride', '17-Demethoxy-17-[[2(dimethylamino)ethyl]amino]geldanamycin hydrochloride', 'GELDANAMYCIN, 17-DEMETHOXY-17-((2-(DIMETHYLAMINO)ETHYL)AMINO)-, MONOHYDROCHLORIDE', 'Geldanamycin,17-demethoxy-17-((2-(dimethylamino)ethyl)amino)-, monohydrochloride', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-((2-(DIMETHYLAMINO)ETHYL)AMINO)-13-HYDROXY-8,14-DIMETHOXY-4,10,12,16-TETRAMETHYL-3,20,22-TRIOXO-2-AZABICYCLO(16.3.1)DOCOSA-1(21),4,6,10,18-PENTAEN-9-YL CARBAMATE HYDROCHLORIDE', 'Hydrochloride of (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-((2- (dimethylamino)ethyl)amino)-13-hydroxy-8,14-dimethoxy-4,10,12,16- tetramethyl-3,20,22-trioxo-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18- penten-9-yl carbamate', '17-DMAG hydrochloride; KOS-1022; BMS 826476', 'alvespimycin', 'Alvespimycin (hydrochloride)', '467214-21-7']	616.347214	1.9132000000000025	both	mcebio	pluskal_mce_1D1_G5_id
BHUZLJOUHMBZQY-YXQOSMAKSA-N	BHUZLJOUHMBZQY	O=C(CCCCCCC(=O)Nc1ccc(C2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC(c3ccc(CO)cc3)O2)cc1)NO	O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO	Tubacin	"['Tubacin', '537049-40-4', '1350555-93-9', 'N1-(4-((2R,4R,6S)-4-(((4,5-Diphenyloxazol-2-yl)thio)methyl)-6-(4-(hydroxymethyl)phenyl)-1,3-dioxan-2-yl)phenyl)-N8-hydroxyoctanediamide', 'CHEMBL356769', ""N-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide"", '02C2G1D30D', 'Octanediamide, N1-(4-((2R,4R,6S)-4-(((4,5-diphenyl-2-oxazolyl)thio)methyl)-6-(4-(hydroxymethyl)phenyl)-1,3-dioxan-2-yl)phenyl)-N8-hydroxy-, rel-', 'rel-N1-(4-((2R,4R,6S)-4-(((4,5-Diphenyloxazol-2-yl)thio)methyl)-6-(4-(hydroxymethyl)phenyl)-1,3-dioxan-2-yl)phenyl)-N8-hydroxyoctanediamide', 'AC1O7Y2P', 'UNII-02C2G1D30D', 'C41H43N3O7S', 'Tubacin (BML-GR362)?', 'GTPL7374', 'SCHEMBL4741166', 'Tubacin, >=98% (HPLC)', 'BDBM22449', 'CHEBI:94166', 'DIOX-H_003551', 'EX-A2172', 'HB1403', 's2239', 'AKOS024457607', 'CCG-270408', 'CS-5738', 'NCGC00346840-01', 'NCGC00346840-03', 'AC-28328', 'HY-13428', 'SW219084-1', 'BRD-K98426715-001-01-9', 'Q27089032', 'Z2235802242', 'N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}phenyl)-N -hydroxyoctanediamide', ""N-[4-[(2R,4R,6S)-4-[[(4,5-Diphenyl- 2-oxazolyl)thio]methyl]-6-[4-(hydroxymethyl)phenyl ]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide"", ""N-[4-[(2R,4R,6S)-4-[[4,5-di(phenyl)-1,3-oxazol-2-yl]sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide"", 'N1-(4-((2R,4R,6S)-4-((4,5-diphenyloxazol-2-ylthio)methyl)-6-(4-(hydroxymethyl)phenyl)-1,3-dioxan-2-yl)phenyl)-N8-hydroxyoctanediamide', 'N1-[4-[(2R,4R,6S)-4-[[(4,5-diphenyl-2-oxazolyl)thio]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N8-hydroxy-octanediamide', 'REL-N1-(4-((2R,4R,6S)-4-(((4,5-DIPHENYL-2-OXAZOLYL)THIO)METHYL)-6-(4-(HYDROXYMETHYL)PHENYL)-1,3-DIOXAN-2-YL)PHENYL)-N8-HYDROXYOCTANEDIAMIDE', 'Tubacin (BML-GR362)', 'Tubacin', 'Tubacin', '537049-40-4']"	721.282172	7.2103100000000095	both	mcebio	pluskal_mce_1D1_G5_id
YABJJWZLRMPFSI-UHFFFAOYSA-N	YABJJWZLRMPFSI	Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2	Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2	RAF265	['RAF265', '927880-90-8', 'CHIR-265', 'RAF-265', 'RAF 265', 'RAF265(CHIR-265)', 'RAF265 (CHIR-265)', 'CHIR 265', '1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine', '1-Methyl-5-[[2-[5-(trifluoromethyl)-1h-imidazol-2-yl]-4-pyridinyl]oxy]-n-[4-(trifluoromethyl)phenyl]-1h-benzimidazol-2-amine', 'NVP-RAF265', 'RAF-265 (CHIR-265)', '1-methyl-5-((2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyridin-4-yl)oxy)-N-(4-(trifluoromethyl)phenyl)-1H-benzo[d]imidazol-2-amine', '8O434L3768', '1-Methyl-5-((2-(5-(trifluoromethyl)-1H-imidazol-2-yl)-4-pyridinyl)oxy)-N-(4-(trifluoromethyl)phenyl)-1H-benzimidazol-2-amine', '1-Methyl-5-({2-[5-(Trifluoromethyl)-1h-Imidazol-2-Yl]pyridin-4-Yl}oxy)-N-[4-(Trifluoromethyl)phenyl]-1h-Benzimidazol-2-Amine', 'CHIR265', 'SCHEMBL686452', 'CHEMBL558752', 'GTPL5674', 'RAF 265 [WHO-DD]', 'BDBM31088', 'CHEBI:91451', 'EX-A072', 'cid_11656518', 'DTXSID601025871', 'HMS3655B06', 'HMS3672I21', 'UNII-8O434L3768', 'AMY24172', 'MFCD16659061', 'NSC754357', 'NSC800861', 's2161', 'CHIR 265 (RAF 265)', 'AKOS025117575', 'AKOS040758989', 'CCG-264703', 'CS-0232', 'DB05984', 'EX-8671', 'NSC-754357', 'NSC-800861', 'SB16578', 'NCGC00250407-01', 'NCGC00250407-04', '1-methyl-5-(2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyridin-4-yloxy)-N-(4-(trifluoromethyl)phenyl)-1H-benzo[d]imidazol-2-amine', '1-Methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]-oxy]-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine', 'AC-30291', 'AS-56738', 'HY-10248', 'FT-0746327', 'NS00071590', 'SW219923-1', 'PA-11656518', 'A25488', 'J-504965', 'Q27075961', '[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridyl]oxy]benzimidazol-2-yl]-[4-(trifluoromethyl)phenyl]amine', '{1-Methyl-5-[2-(5-trifluoromethyl-1H-imidazol-2-yl)-pyridin-4-yloxy]-1H-benzo-imidazol-2-yl}-(4-trifluoromethyl-phenyl)-amine', '{1-Methyl-5-[2-(5-trifluoromethyl-1H-imidazol-2-yl)-pyridin-4-yloxy]-1H-benzoimidazol-2-yl}-(4-trifluoromethyl-phenyl)-amine', '1-methyl-5-({2-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-1,3-benzodiazol-2-amine', '1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-[4-(trifluoromethyl)phenyl]-2-benzimidazolamine', '1-methyl-5-[2-(5-trifluoromethyl-1H-imidazol-2-yl)pyridin-4-yloxy]-N-(4-trifluoromethylphenyl)-1H-benzo[d]imidazol-2-amine', '1H-Benzimidazol-2-amine, 1-methyl-5-((2-(5-(trifluoromethyl)-1H-imidazol-2-yl)-4-pyridinyl)oxy)-N-(4-(trifluoromethyl)phenyl)-', '1H-Benzimidazol-2-amine, 1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-[4-(trifluoromethyl)phenyl]', '55J', 'CHIR-265;1-methyl-5-(2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyridin-4-yloxy)-N-(4-(trifluoromethyl)phenyl)-1H-benzo[d]imidazol-2-amine', 'RAF265 - CHIR-265', 'RAF265', 'RAF265', '927880-90-8']	518.128978	4.328000000000002	both	mcebio	pluskal_mce_1D1_G6_id
SDUDZBCEHIZMFZ-UHFFFAOYSA-N	SDUDZBCEHIZMFZ	O=C(Nc1ccc(F)cc1)c1cnc(SCc2c(B(O)O)ccc(OC(F)(F)F)c2)nc1	O=C(Nc1ccc(F)cc1)c1cnc(SCc2c(B(O)O)ccc(OC(F)(F)F)c2)nc1	SX-682	['SX-682', '1648843-04-2', 'UNII-H5212R2DPM', 'H5212R2DPM', '2-(2-Dihydroxyboryl-5-trifluoromethoxybenzylsulfanyl)pyrimidine-5-carboxylic acid (4-fluorophenyl)amide', '[2-[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid', 'SX682', '(2-(((5-((4-Fluorophenyl)carbamoyl)pyrimidin-2-yl)thio)methyl)-4-(trifluoromethoxy)phenyl)boronic acid', '(2-(((5-((4-Fluorophenyl)carbamoyl)pyrimidin-2-yl)thio)methyl)-4-(trifluoromethoxy)phenyl)boronicacid', 'B-(2-(((5-(((4-Fluorophenyl)amino)carbonyl)-2-pyrimidinyl)thio)methyl)-4-(trifluoromethoxy)phenyl)boronic acid', 'Boronic acid, B-(2-(((5-(((4-fluorophenyl)amino)carbonyl)-2-pyrimidinyl)thio)methyl)-4-(trifluoromethoxy)phenyl)-', 'CHEMBL4297480', 'GTPL10165', 'SDUDZBCEHIZMFZ-UHFFFAOYSA-N', 'BCP32154', 'EX-A4295', 's8947', 'AKOS040759427', 'SX 682; SX682', 'SB17394', 'AC-36549', 'TS-09812', 'HY-119339', 'CS-0067128', 'D81536', 'MFCD28502254', 'SX-682', 'SX-682', '1648843-04-2']	467.07342	1.67825	both	mcebio	pluskal_mce_1D1_G6_id
TTZNQDOUNXBMJV-UHFFFAOYSA-N	TTZNQDOUNXBMJV	NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1	NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1	Mavacoxib	['Mavacoxib', '170569-88-7', 'Trocoxil', 'PHA-739521', 'PHA 739,521', 'YFT7X7SR77', '4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide', 'CHEMBL28527', '4-[5-(4-FLUOROPHENYL)-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]BENZENE-1-SULFONAMIDE', 'CHEBI:76207', 'Mavacoxib (USAN)', 'Mavacoxib [USAN]', '4-(5-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide', '4-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide', '4-[5-(4-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide', 'Benzenesulfonamide, 4-(5-(4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-', 'Mavacoxib [USAN:INN]', 'UNII-YFT7X7SR77', 'mavacoxibum', 'MAVACOXIB [INN]', 'MAVACOXIB [MI]', 'SCHEMBL212699', 'C16H11F4N3O2S', 'DTXSID90168880', 'BCP15454', 'BDBM50057564', 'MFCD28138640', 's6685', 'AKOS030241943', 'AT19475', 'MAVACOXIB [EMA EPAR VETERINARY]', 'NCGC00510931-01', 'AS-78391', 'HY-119447', 'CS-0068402', 'D04863', 'Q6794110', '4-[5-(4-fluorophenyl)-3-trifluoromethyl-1h-pyrazol-1-yl]benzenesulfonamide', '4-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]-benzenesulfonamide', 'PHA-739521; PHA739521; PHA 739521; PHA 739,521; PHA739,521; PHA-739,521', 'E-6113', 'Mavacoxib', 'Mavacoxib', '170569-88-7']	385.05081	2.6118500000000013	negative	mcebio	pluskal_mce_1D1_G6_id
QPMSXPMLTYTHGM-ZLQWOROUSA-N	QPMSXPMLTYTHGM	CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1	Boldenone Cypionate	['Boldenone Cypionate', '106505-90-2', 'Boldenone cyclopentanepropionate', '[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate', '17?-Hydroxyandrosta-1,4-dien-3-one Cyclopentanepropionate (7CI); Boldenone Cypionate', 'DTXSID80747209', 'AKOS040744185', 'AS-82242', 'HY-118603', 'CS-0067602', 'Boldenone cypionate 100 microg/mL in Acetonitrile', '(17beta)-3-Oxoandrosta-1,4-dien-17-yl 3-cyclopentylpropanoate', '17beta-Hydroxy-androsta-1,4-dien-3-one cyclopentanepropionate', 'Boldenone Cypionate', 'Boldenone Cypionate', '106505-90-2']	410.282095	6.176500000000007	positive	mcebio	pluskal_mce_1D1_G6_id
CTQQKICGMSZCJL-AWEZNQCLSA-N	CTQQKICGMSZCJL	CCOC(=O)c1c(C)nc(NC(=O)C(C(C)C)n2c(=O)[nH]c3ccccc3c2=O)s1	CCOC(=O)c1c(C)nc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)s1	Kif15-IN-1	['Kif15-IN-1', '672926-32-8', 'CHEMBL4540278', 'ethyl 2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate', 'ethyl 2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-methylbutanamido]-4-methyl-1,3-thiazole-5-carboxylate', 'BDBM50518447', 'AKOS030526872', 'NCGC00390650-01', 'HY-15948', 'MS-27650', 'ethyl 2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamido]-4-methyl-1,3-thiazole-5-carboxylate', 'Ethyl (S)-2-(2-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-3-methylbutanamido)-4-methylthiazole-5-carboxylate', 'Kif15-IN-1', 'Kif15-IN-1', '672926-32-8']	430.131091	3.348550000000002	both	mcebio	pluskal_mce_1D1_G6_id
OAKGNIRUXAZDQF-TXHRRWQRSA-N	OAKGNIRUXAZDQF	C=CCNc1c(O)cc2NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C(O)C(OC)CC(C)Cc1c2O	C=CCNc1c(O)cc2NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)Cc1c2O	Retaspimycin	['Retaspimycin', 'IPI-504', '857402-23-4', 'UNII-BZF2ZM0I5Z', 'BZF2ZM0I5Z', 'Retaspimycin [USAN:INN]', 'CHEBI:71975', '[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-Trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18(22),19-hexen-9-yl carbamate', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate', 'Geldanamycin, 18,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)-', 'Retaspimycin [USAN]', '17-(allylamino)-17-demethoxy-geldanamycin', 'RETASPIMYCIN [MI]', 'Retaspimycin (USAN/INN)', 'RETASPIMYCIN [INN]', 'RETASPIMYCIN [WHO-DD]', 'CHEMBL1184904', 'SCHEMBL12251507', 'SCHEMBL13199500', 'DTXSID70870378', 'DB05626', 'D09375', 'Q27139837', '857402-63-2', 'Retaspimycin (Hydrochloride)', 'retaspimycin hydrochloride', 'Retaspimycin HCl', 'IPI-504 HYDROCHLORIDE', 'CHEBI:71956', 'IPI 504', 'Retaspimycin hydrochloride [USAN]', '928Q33Q049', '857402-63-2 (HCl)', '[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6,20,22-trihydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16-oxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(22),8,12,14,18,20-hexaen-10-yl] carbamate;hydrochloride', 'Retaspimycin hydrochloride (USAN)', '17-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochloride', 'CHEMBL377559', 'IPI-504 (Retaspimycin hydrochloride)', '17-allyl-aminogeldanamycin', 'retaspimycin monohydrochloride', 'GTPL9827', 'IPI504', 'UNII-928Q33Q049', 'CS-0652', 'RETASPIMYCIN HYDROCHLORIDE [MI]', 'HY-10210', 'RETASPIMYCIN HYDROCHLORIDE [WHO-DD]', 'D09376', 'Q27139829', '17-Allylamino-17-demethoxygeldanamycin (hydrochloride)', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-TRIHYDROXY-8,14-DIMETHOXY-4,10,12,16- TETRAMETHYL-3-OXO-19-(PROP-2-ENYLAMINO)-2-AZABICYCLO(16.3.1)DOCOSA- 1(21),4,6,10,18(22),19-HEXEN-9-YL CARBAMATE HYDROCHLORIDE', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-Trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18(22),19-hexen-9-yl carbamate hydrochloride', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate hydrochloride', '[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate;hydrochloride', '8,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)-geldanamycin monohydrochloride', 'GELDANAMYCIN, 18,21-DIDEHYDRO-17-DEMETHOXY-18,21-DIDEOXO-18,21-DIHYDROXY-17-(2- PROPENYLAMINO)-, MONOHYDROCHLORIDE', 'Geldanamycin, 18,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)-, monohydrochloride', 'Retaspimycin', 'Retaspimycin (Hydrochloride)', '857402-63-2']	587.320665	2.4154500000000003	positive	mcebio	pluskal_mce_1D1_G6_id
KEDQCFRVSHYKLR-UHFFFAOYSA-N	KEDQCFRVSHYKLR	COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1	COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1	Zatebradine	['Zatebradine', '85175-67-3', 'Zatebradine [INN]', '3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one', 'UL-FS49', 'CHEMBL69679', 'TV27RY5876', 'UL-FS-49 (free base);UL-FS-49CL (free base)', 'Zatebradina', 'Zatebradinum', 'Zatebradinum [INN-Latin]', 'Zatebradina [INN-Spanish]', '3-(3-((3,4-Dimethoxyphenethyl)(methyl)amino)propyl)-7,8-dimethoxy-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one', 'Zatabradine', 'UNII-TV27RY5876', 'UL-FS-49 free base', 'ZATEBRADINE [MI]', 'UL-FS-49CL free base', 'SCHEMBL295751', 'GTPL2358', 'DTXSID1048413', 'CHEBI:93613', 'KEDQCFRVSHYKLR-UHFFFAOYSA-N', 'BCP16190', 'BDBM50326988', 'HY-13422A', 'MFCD00867014', 'Benzenesulfonamide,5-amino-2-methyl-', 'AKOS030213235', 'CS-3620', '3-(3-((3,4-Dimethoxyphenethyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one', 'MS-28329', 'FT-0729624', 'F85097', 'A914810', 'BRD-K92446736-003-01-4', 'Q27089283', '1-[7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-on-3-yl]-3-[N-methyl-N-(2-{3,4-dimethoxy-phenyl}-ethyl)-amino]-propane', '1-[7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-on-3-yl]-3-[N-methyl-N-(2-{3,4-dimethoxy-phenyl}ethyl)-amino]-propane', '125846-52-8', '3-(3-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-benzo[d]azepin-2-one', '91940-87-3', 'Zatebradine (hydrochloride)', 'Zatebradine hydrochloride', 'Zatebradine HCl', 'UL-FS-49', 'UL-FS 49', 'UL-FS-49;UL-FS-49CL', 'WJB7DYV16A', 'DTXSID6045745', 'NCGC00092334-01', '3-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one hydrochloride', '3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one hydrochloride', 'DTXCID4025745', '3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride', 'CAS-91940-87-3', 'UNII-WJB7DYV16A', 'Zatebradinehydrochloride', 'ULFS-49CL', 'UL-FS-49CL', '7,8-Dimethoxy-3-[3-[-N-[2-(3,4 dimethoxyphenyl)ethyl]-N-methylamino]propyl]-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one hydrochloride', 'CHEMBL543767', 'SCHEMBL1588590', 'BCP11021', 'Tox21_111195', 'ZATEBRADINE HYDROCHLORIDE [MI]', 'AKOS024456987', 'Tox21_111195_1', 'CS-3619', 'NCGC00092334-02', '2H-3-Benzazepin-2-one, 3-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-, monohydrochloride', 'HY-13422', 'MS-29159', 'FT-0734393', 'E98759', 'A922768', 'Zatebradine hydrochloride, >=98% (HPLC), powder', 'Q27292671', 'Zatebradine Hydrochloride; UL-FS49; UL FS49; ULFS49;UL-FS-49; UL-FS-49CL', '1-[7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-on-3-yl]-3-[N-methyl-N-(2-{3,4-dimethoxy-phenyl}-ethyl)-amino]-propane hydrochloride', '2H-3-BENZAZEPIN-2-ONE, 3-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-1,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-, HYDROCHLORIDE (1:1)', '3-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-1,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-2H-3-BENZAZEPIN-2-ONE, HYDROCHLORIDE', '3-(3-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-benzo[d]azepin-2-one hydrochloride', '3-[3-[[2-(3,4-DIMETHOXYPHENYL)ETHYL]METHYLAMINO]PROPYL]-1,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-2H-3-BENZAZ', '3-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one hydrochlorid', 'UL-FS-49; UL-FS-49CL', 'Zatebradine', 'Zatebradine (hydrochloride)', '91940-87-3']	456.262422	1.1990300000000016	positive	mcebio	pluskal_mce_1D1_G6_id
UYJZZVDLGDDTCL-UHFFFAOYSA-N	UYJZZVDLGDDTCL	CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12	CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12	PJ34	['PJ34', '344458-19-1', 'pj-34', 'N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE', '2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide', '2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide', 'Acetamide, N-(5,6-dihydro-6-oxo-2-phenanthridinyl)-2-(dimethylamino)-', 'CHEMBL372303', 'P34', 'N-(5,6-dihydro-6-oxo-2-phenanthridinyl)-2-(dimethylamino)acetamide', 'PJ 34', 'UYJZZVDLGDDTCL-UHFFFAOYSA-N', 'PJ34 free base', 'PJ34(free base)', '1xk9', 'NA92ZAR7N2', 'SCHEMBL422317', 'BDBM27497', 'GTPL11348', 'CHEBI:167900', 'DTXSID201339305', 'HMS3651B06', 'BCP07990', 'EX-A3801', 'HY-13688A', 'AKOS030229047', 'CS-1463', 'DB08348', 'SB19292', 'NCGC00370866-10', 'AS-76486', 'FT-0722456', 'NS00068150', 'SW219891-2', 'A857703', 'BRD-K11853856-003-01-3', 'Q27097563', '2-(dimethylaminoacetylamino)-5,6-dihydrophenanthridine-6-one', '2-(dimethylamino)-N-(5,6-dihydro-6-oxophenanthridin-2yl)acetamide', '2-Dimethylamino-N-(6-oxo-5,6-dihydro-phenanthridin-2-yl)-acetamide', 'N-(6-oxo-5,6-dihydro- phenanthridin-2-yl)-N,N-dimethylacetamide', 'N(2),N(2)-dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide', 'N-(5,6-Dihydro-6-oxo-2-phenanthridinyl)-2-(dimethylamino)-acetamide', 'N-(5,6-dihydro-6-oxophenanthridine-2-yl)-2-(dimethylamino)acetamide', 'n-(6-oxo-5,6-dihydrophenanthridin-2-yl)-2-(n,n-dimethylamino)acetamide', 'N~2~,N~2~-dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide', 'N-(6-Oxo-5,6-dihydrophenanthridin-2-yl)-2-(N,N-dimethylamino)acetamide;PJ34', '356042-41-6', 'Ibrutinib (PCI32765 pound(c)', 'DA-42692', 'PJ34', 'PJ34', '344458-19-1']	295.132077	1.84384	positive	mcebio	pluskal_mce_1D1_G6_id
MAVDNGWEBZTACC-HNNXBMFYSA-N	MAVDNGWEBZTACC	CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO	CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO	Apratastat	['Apratastat', '287405-51-0', 'TMI-005', 'TMI 005', 'TMI-05', 'C6BZ5263BJ', 'CHEMBL206815', '(3S)-N-Hydroxy-4-((4-((4-hydroxybut-2-ynyl)oxy)phenyl)sulfonyl)-2,2-dimethylthiomorpholine-3-carboxamide', '(3S)-N-hydroxy-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide', 'Apratastat [USAN]', 'Apratastat [USAN:INN]', 'UNII-C6BZ5263BJ', '(3S)-N-Hydroxy-4-[[4-[(4-hydroxybut-2-ynyl)oxy]phenyl]sulfonyl]-2,2-dimethylthiomorpholine-3-carboxamide', 'APRATASTAT [INN]', 'Apratastat (USAN/INN)', 'MLS006010301', 'GTPL6482', 'SCHEMBL2834310', 'TMI005', 'Apratastat, >=98% (HPLC)', 'DTXSID10870312', 'CHEBI:177520', 'BCPP000041', 'BDBM50181008', 'AKOS040741161', 'DB13020', '4-((4-(2-butynyloxy)phenyl)sulfonyl)-N-hydroxy-2,2-dimethyl-(3S)thiomorpholinecarboxamide', 'compound 5h [PMID: 16426848]', 'MS-27179', 'SMR004701369', 'HY-119307', 'CS-0066985', 'NS00071827', 'D08859', 'E98872', 'A937207', 'Q27074484', '(3S)-N-hydroxy-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulonyl-2,2-dimethylthiomorpholine-3-carboxamide', '(S)-4-[4-(4-Hydroxy-but-2-ynyloxy)-benzenesulfonyl]-2,2-dimethyl-thiomorpholine-3-carboxylic acid hydroxyamide', '(S)-N-hydroxy-4-((4-((4-hydroxybut-2-yn-1-yl)oxy)phenyl)sulfonyl)-2,2-dimethylthiomorpholine-3-carboxamide', '(S)-N-hydroxy-4-(4-(4-hydroxybut-2-ynyloxy)phenylsulfonyl)-2,2-dimethylthiomorpholine-3-carboxamide', '3-THIOMORPHOLINECARBOXAMIDE, N-HYDROXY-4-((4-((4-HYDROXY-2-BUTYNYL)OXY)PHENYL)SULFONYL)-2,2-DIMETHYL, (3S)-', 'Apratastat', 'Apratastat', '287405-51-0']	414.091928	-0.1192199999999984	both	mcebio	pluskal_mce_1D1_G6_id
HSSBORCLYSCBJR-UHFFFAOYSA-N	HSSBORCLYSCBJR	Nc1cc(Cl)cc(C(=O)O)c1Cl	Nc1cc(Cl)cc(C(=O)O)c1Cl	Chloramben	['Chloramben', '3-Amino-2,5-dichlorobenzoic acid', '133-90-4', 'Ambiben', 'Benzoic acid, 3-amino-2,5-dichloro-', 'AMIBEN', 'Amiben DS', 'Amibin', 'Amoben', 'Vegiben', 'Ornamental weeder', '2,5-Dichloro-3-aminobenzoic acid', 'Ornamental weeder 4G', 'ACPM-629', 'ACP-M-728', 'NCI-C00055', 'Kyselina 3-amino-2,5-dichlorbenzoova', 'EWG424FFB5', 'MLS002152892', 'DTXSID2020262', 'CHEBI:82183', 'SMR001224504', 'DTXCID00262', 'Caswell No. 168A', 'Chlorambed', 'CAS-133-90-4', 'CCRIS 125', 'Chloramben [ANSI:BSI:ISO]', 'HSDB 564', 'EINECS 205-123-5', 'UNII-EWG424FFB5', 'EPA Pesticide Chemical Code 029901', 'BRN 2365906', 'Chlorambene', 'Vegaben', '3-Amino-2,5-dichlorobenzoicacid', 'Kyselina 3-amino-2,5-dichlorbenzoova [Czech]', '3-amino-2,5-dichloro-benzoic acid', 'CHLORAMBEN [MI]', 'CHLORAMBEN [ISO]', 'CHLORAMBEN [HSDB]', 'Chloramben:3-amino-2,5-dichlorobenzoic acid', 'cid_8630', 'SCHEMBL55091', 'CHEMBL446021', 'BDBM74246', 'HMS3039A11', 'Tox21_201368', 'Tox21_300588', 'MFCD00065093', 'AKOS009159116', 'NCGC00090839-01', 'NCGC00090839-02', 'NCGC00090839-03', 'NCGC00090839-04', 'NCGC00254377-01', 'NCGC00258920-01', '3-Amino-2,5-dichlorobenzoic acid, 95%', '3-azanyl-2,5-bis(chloranyl)benzoic acid', 'AC-19983', 'HY-119417', 'CS-0068135', 'FT-0602996', 'NS00009318', 'Chloramben, PESTANAL(R), analytical standard', 'C19056', 'D88446', 'EN300-103930', 'Q5102912', 'W-108291', 'DB-042206', 'Chloramben', 'Chloramben', '133-90-4']	204.969734	1.83848	missing	mcebio	pluskal_mce_1D1_G6_id
TXCYUSKWBHUVEP-CYBMUJFWSA-N	TXCYUSKWBHUVEP	O=C(NC1CN2CCC1CC2)c1n[nH]c2ccccc12	O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12	Facinicline	['Facinicline', 'Facinicline [INN]', '677306-35-3', 'Facinicline free base', 'UNII-6A6FX0J03K', '6A6FX0J03K', 'RG 3487', 'CHEMBL2151439', '1H-indazole-3-carboxamide, N-(3S)-1-azabicyclo(2.2.2)oct-3-yl-', 'N-((3S)-1-azabicyclo(2.2.2)octan-3-yl)-1H-indazole-3-carboxamide', '677306-35-3 (free base)', '(S)-N-(quinuclidin-3-yl)-1H-indazole-3-carboxamide', 'N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide', 'Facinicline (free base)', 'mem63908', 'RG3487 FREE BASE', 'SCHEMBL45329', 'FACINICLINE [WHO-DD]', 'MEM3454 FREE BASE', 'RG-3487 FREE BASE', 'MEM 3454 FREE BASE', 'MEM-3454 FREE BASE', 'DTXSID90218011', 'RO-5313534 FREE BASE', 'BDBM50393245', 'AKOS040751765', 'DB05586', 'NS00072048', 'Q27264402', '677305-02-1', 'Facinicline (hydrochloride)', 'Facinicline hydrochloride', 'RG3487', 'Facinicline HCl', 'MEM 3454', 'MEM-3454', 'RG-3487', 'O6J463N18M', 'UNII-O6J463N18M', 'N-((3S)-1-Azabicyclo(2.2.2)oct-3-yl)-1H-indazole-3-carboxamide hydrochloride', '677305-02-1(HCl)', 'N-[(3s)-1-azabicyclo[2.2.2]oct-3-yl]-1h-indazole-3-carboxamide hydrochloride', '1H-Indazole-3-carboxamide, N-(3S)-1-azabicyclo(2.2.2)oct-3-yl-, hydrochloride (1:1)', '1H-Indazole-3-carboxamide, N-(3S)-1-azabicyclo(2.2.2)oct-3-yl-, monohydrochloride', 'SCHEMBL40976', 'CHEMBL5095032', 'MEM3454', 'HY-108057A', 'MS-24446', 'CS-0081613', 'Q27285409', 'N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide;hydrochloride', '909910-22-1', 'RG3487 (hydrochloride)', 'Facinicline', 'Facinicline (hydrochloride)', '677305-02-1']	270.148061	0.9037699999999996	both	mcebio	pluskal_mce_1D1_G7_id
BPBPYQWMFCTCNG-UHFFFAOYSA-N	BPBPYQWMFCTCNG	CCC(C)SSc1ncc[nH]1	CCC(C)SSc1ncc[nH]1	141400-58-0	['141400-58-0', 'PX-12', '2-(sec-butyldisulfanyl)-1h-imidazole', 'PX 12', '2-[(1-methylpropyl)dithio]-1H-imidazole', '2-(butan-2-yldisulfanyl)-1H-imidazole', '1-Methylpropyl-2-imidazolyl disulfide', 'IV-2', '2-((1-Methylpropyl)dithio)-1H-imidazole', '8PQ9CZ8BTJ', 'CHEMBL406050', 'PX12', '1H-Imidazole, 2-[(1-methylpropyl)dithio]-', '1-Methylpropyl 2-imidazolyl disulfide', 'Iv 2 Compound', '2-(sec-butyldisulfanyl)-1H-imidazole.', '1H-Imidazole, 2-((1-methylpropyl)dithio)-', 'IV-2 compound', 'PX-12 compound', 'UNII-8PQ9CZ8BTJ', 'C7H12N2S2', 'SCHEMBL775481', 'CHEBI:94291', 'IV-2;PX12', 'DTXSID50875689', 'HMS3747E17', 'HMS3871E03', 'BCP08978', 'EX-A2436', 'BDBM50426071', 'MFCD18086851', 's7947', 'AKOS022175532', 'CCG-266487', 'DB05448', 'NCGC00346876-01', 'PX 12, >=98% (HPLC), powder', 'AC-32876', 'AS-55822', 'BP177052', 'HY-13734', 'S-BUTYL (2-IMIDAZOLYL) DISULFIDE', 'J-007491', 'BRD-A56592690-001-01-9', 'Q27095678', '141400-58-0', 'PX-12', '141400-58-0']	188.04419	2.840490000000001	positive	mcebio	pluskal_mce_1D1_G7_id
YBLWOZUPHDKFOT-UHFFFAOYSA-N	YBLWOZUPHDKFOT	COc1c(NC(=O)Nc2cc(C)nc3ccccc23)cc(Cl)cc1	COc1c(NC(=O)Nc2cc(C)nc3ccccc23)cc(Cl)cc1	196868-63-0	"['196868-63-0', 'PQ401', '1-(5-Chloro-2-methoxyphenyl)-3-(2-methylquinolin-4-yl)urea', 'PQ 401', 'PQ-401', 'IGF-1R Inhibitor II', 'TCMDC-125497', ""N-(5-Chloro-2-methoxyphenyl)-N'-(2-methyl-4-quinolinyl)urea"", '2N3LV83S8J', 'CHEMBL439259', 'MFCD00160558', ""Urea, N-(5-chloro-2-methoxyphenyl)-N'-(2-methyl-4-quinolinyl)-"", '3-(5-chloro-2-methoxyphenyl)-1-(2-methylquinolin-4-yl)urea', 'UNII-2N3LV83S8J', 'C18H16ClN3O2', 'K00614a', 'GTPL5048', 'SCHEMBL2563976', 'CHEBI:93181', 'DTXSID30173352', 'EX-A549', 'HMS3229G03', 'HMS3266K03', 'HMS3413F12', 'HMS3653J17', 'HMS3677F12', 'BCP06474', 'WHA86863', 'BDBM50230005', 's8003', 'AKOS015950814', 'CCG-206759', 'CS-1386', 'SB19379', 'NCGC00162341-01', 'NCGC00162341-09', 'PQ401, >=98% (HPLC), powder', 'AC-30272', 'AS-55838', 'HY-13686', 'FT-0700255', 'P2479', 'SW220120-1', 'EN300-103515', 'J-012727', 'BRD-K67537649-001-01-1', 'Q27088435', 'Z1365433386', 'IGF-1R Inhibitor II, PQ401 - CAS 196868-63-0', '1-(5-chloro-2-methoxy-phenyl)-3-(2-methyl-4-quinolyl)urea', ""N-(2-methoxy-5-chlorophenyl)-N'-(2-methylquinolin-4-yl)-urea"", 'N-(2-methoxy-5-chlorophenyl)-N-(2-methylquinolin-4-yl)-urea', ""N-(5-Chloro-2-methoxyphenyl)-N'-(2-methylquinolin-4-yl)urea"", '1184297-34-4', '196868-63-0', 'PQ401', '196868-63-0']"	341.093104	3.1424600000000016	both	mcebio	pluskal_mce_1D1_G7_id
AEZGRQSLKVNPCI-UNOMPAQXSA-N	AEZGRQSLKVNPCI	O=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)cc1	O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1	Leukadherin-1	['Leukadherin-1', '344897-95-6', 'Leukadherin 1', '(Z)-Leukadherin-1', '2055362-72-4', 'ADH503 free acid', 'GB-1275 free acid', 'HF23I3UYO2', '4-[5-[[4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]-benzoic acid', 'LA1', '(Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid', '4-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid', 'Benzoic acid, 4-(5-((Z)-(4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene)methyl)-2-furanyl)-', 'Leukadherin-1?', '4-(5-{[(5Z)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid', 'UNII-HF23I3UYO2', 'SCHEMBL46211', 'BDBM8427', 'SCHEMBL18301010', 'BCP18444', 'EX-A2398', 's8306', 'STL372026', 'AKOS024458420', 'CCG-268900', 'CS-5911', 'NCGC00263554-08', 'AC-33019', 'AS-16501', 'HY-15701', 'BIM-0028118.P001', 'C74771', 'G60933', 'AB00093225-01', 'A899625', '(Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoicacid', '4-{5-[(Z)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid', '4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid', '4-[(5-[[4-Oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]benzoic acid', 'ADH-503 (free base)', 'Leukadherin-1', '(Z)-Leukadherin-1', '2055362-72-4']	421.04425	4.502050000000003	missing	mcebio	pluskal_mce_1D1_G7_id
CTSPAMFJBXKSOY-UHFFFAOYSA-N	CTSPAMFJBXKSOY	Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12	Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12	ellipticine	['ellipticine', '519-23-3', '5,11-Dimethyl-6H-pyrido[4,3-b]carbazole', 'Elliptisine', 'NSC 71795', '5,11-Dimethyl-6H-pyrido(4,3-b)carbazole', 'TCMDC-125546', 'NSC-71795', 'ICIG 770', '5,11-Dimethylpyrido[4,3-b]carbazole', 'NSC71795', 'CHEMBL123', 'MLS000028487', 'MLS000736786', 'CHEBI:4776', '6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-', '6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl-', 'CCG-36483', '117VLW7484', 'SMR000058370', 'BRN 0221300', 'CCRIS 2003', 'CP 5', 'SR-01000003083', 'EINECS 208-264-0', 'elliptecine', 'Ellipticin', 'UNII-117VLW7484', 'ellipticine, HCl', '5,3-b]carbazole', 'Prestwick_194', 'Ellipticine, synthetic', 'ELLIPTICINE [MI]', 'Opera_ID_1748', 'Prestwick0_000614', 'Prestwick1_000614', 'Prestwick2_000614', 'Prestwick3_000614', 'Lopac-E-3380', 'Probes1_000152', 'Probes2_000130', 'cid_3213', 'Neuro_000031', 'Lopac0_000531', 'REGID_for_CID_3213', 'BSPBio_000548', '5-23-09-00417 (Beilstein Handbook Reference)', 'MLS001076505', 'SCHEMBL138079', 'SPBio_002767', 'BPBio1_000604', 'DTXSID30199855', 'HMS1569L10', 'HMS2096L10', 'HMS2230H10', 'HMS3261L03', 'HMS3371L09', 'BCP13208', 'EX-A2053', 'Tox21_500531', 'BDBM50004233', 'MFCD00010524', 'AKOS024457578', 'CS-5294', 'LP00531', 'SDCCGSBI-0050514.P002', 'CCG36483; NSC71795', 'NCGC00015411-01', 'NCGC00015411-02', 'NCGC00015411-03', 'NCGC00015411-04', 'NCGC00015411-05', 'NCGC00015411-06', 'NCGC00015411-07', 'NCGC00015411-08', 'NCGC00015411-09', 'NCGC00015411-10', 'NCGC00015411-12', 'NCGC00015411-19', 'NCGC00022199-03', 'NCGC00022199-04', 'NCGC00022199-05', 'NCGC00261216-01', 'AC-35834', 'AS-77042', 'CAS-519-23-3', 'HY-15753', 'NCI60_040685', '5,11-dimethyl-2H-pyrido[4,3-b]carbazole', 'DB-052047', 'WLN: T D6 B656 FN LMJ C1 J1', 'EU-0100531', 'NS00032376', 'C09154', 'E 3380', 'K00071', 'SR-01000003083-2', 'SR-01000003083-6', 'BRD-K85985071-001-03-3', 'BRD-K85985071-001-16-5', 'BRD-K85985071-001-22-3', 'Q10359556', 'FT-0632272', '5081-48-1', 'Ellipticine (hydrochloride)', 'Ellipticine hydrochloride', 'Ellipticine HCl', '33668-12-1', '5,11-dimethyl-6H-pyrido[4,3-b]carbazole hydrochloride', '2E0YMY6M4U', '5,11-Dimethyl-6H-pyrido(4,3-b)carbazole hydrochloride', 'ICIG 771', 'UNII-2E0YMY6M4U', 'Ellipticinehydrochloride', '6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-, hydrochloride', 'NSC71795 hydrochloride', 'NSC 71795 (hydrochloride)', 'SCHEMBL1241913', 'CHEMBL3290609', 'DTXSID80187348', 'BCP30117', 'EX-A3239', 'HY-15753A', 'NSC133891', 's6790', 'CS-6199', 'NSC-133891', 'AC-35692', 'BS-17160', 'D71154', 'A934978', 'Q27254611', '5,11-dimethyl-6H-pyrido[4,3-b]carbazole;hydrochloride', 'ellipticine', 'Ellipticine (hydrochloride)', '5081-48-1']	246.115698	3.091460000000001	both	mcebio	pluskal_mce_1D1_G7_id
YCOYDOIWSSHVCK-UHFFFAOYSA-N	YCOYDOIWSSHVCK	Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1	Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1	Vatalanib	['Vatalanib', '212141-54-3', 'Vatalanib base', 'N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine', 'Vatalanib free base', 'PTK787', 'Pynasunate', 'Vatalinib', 'CGP 79787', 'CGP-79787', 'Vatalanib (free base)', 'ZK-232934', '1-Phthalazinamine,N-(4-chlorophenyl)-4-(4-pyridinylmethyl)-', 'ZK222584', 'Ptk 787', 'NVP-PTK787', 'PTK/ZK', 'CHEMBL101253', 'Vatalanib-d4 Dihydrochloride', 'DTXSID2046919', 'CHEBI:90620', 'Vatalanib (dihydrochloride)', '5DX9U76296', 'BAY-86-5127', 'NCGC00181350-01', 'N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine', 'K-222584', 'DTXCID0026919', 'PTK787 dihydrochloride;CGP-797870 dihydrochloride;ZK-222584 dihydrochloride', 'CAS-212141-54-3', 'SR-05000001457', 'Vatalanib [USAN]', '1-(4-chloroanilino)-4-(4-pyridylmethyl)phthalazine', 'Kinome_3657', 'VATALANIB [INN]', 'Vatalanib (PTK787)', 'VATALANIB [MI]', 'Vatalanib (USAN/INN)', 'Vatalanib [USAN:INN]', 'VATALANIB [WHO-DD]', 'SCHEMBL18286', 'BDBM4851', 'cid_151194', 'GTPL5705', 'UNII-5DX9U76296', '(A) PTK787', '1-Phtalazinamine, N-(4-chlorophenyl)-4-(4-pyridinylmethyl)-', 'BCPP000021', 'HMS2089D11', 'HMS3713O04', 'HMS3745G07', 'N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phtalazin-1-amine', '1-Phthalazinamine, N-(4-chlorophenyl)-4-(4-pyridinylmethyl)-', 'AMY31170', 'BCP16436', 'CGP-7978', 'CGP79787', 'EX-A1398', 'Tox21 112808', 'Tox21_112808', 'MFCD08458963', 'NSC800963', 'AKOS015896483', 'Tox21_112808_1', 'CCG-220471', 'CS-5248', 'DB04879', 'NSC-800963', 'SB16582', 'NCGC00181350-03', 'NCGC00181350-06', 'AC-25025', 'AS-17435', 'HY-10203', 'DB-066452', 'NS00068132', 'VU0549317-1', 'D06285', 'AB01275455-01', 'EN300-7406749', 'A815203', '1-(4-Chloranilino)-4-(4-pyridylmethyl)-phthalazin', '1-(4-chloranilino)-4-(4-pyridylmethyl)-phthalazine', 'Q7917084', 'SR-05000001457-1', 'SR-05000001457-2', '1 -(4-Chloroanilino)-4-(4-pyridylmethyl)phthalazine', 'BRD-K70163715-001-02-8', 'F9995-0196', '1-(4-chlor-anilino)-4-(pyridin-4-yl-methyl)-phthalazine', '(4-chlorophenyl)-[4-(4-pyridylmethyl)phthalazin-1-yl]amine', 'N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)- 1-Phthalazinamine', 'N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)-1-phthalazinamine', 'N-(4-chlorophenyl)-4-[(pyridin-4-yl)methyl]phthalazin-1-amine', 'N-(p-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine', 'PTK/ZK free base', 'PTK787 free base', 'CGP-79787 free base', 'ZK-222584 free base', 'ZK-222584 free basePTK787 free base', 'FT-0657115', 'ACT06794', '(4-chlorophenyl)-(4-pyridin-4-ylmethyl-phthalazin-1-yl)amine', '212141-51-0', 'PTK787 dihydrochloride; CGP-797870 dihydrochloride; ZK-222584 dihydrochloride', 'Vatalanib', 'Vatalanib (dihydrochloride)', '212141-51-0']	346.098524	3.713540000000002	both	mcebio	pluskal_mce_1D1_G7_id
GNLVJIICVWDSNI-LFYBBSHMSA-N	GNLVJIICVWDSNI	COc1cc2c(cc1)nc(C=Cc1cc([N+](=O)[O-])ccc1)n(-c1ccc(C(=O)O)cc1)c2=O	COc1cc2c(cc1)nc(/C=C/c1cc([N+](=O)[O-])ccc1)n(-c1ccc(C(=O)O)cc1)c2=O	QNZ46	['QNZ46', '1237744-13-6', 'qnz 46', '(E)-4-(6-Methoxy-2-(3-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid', '4-[6-Methoxy-2-[(1E)-2-(3-nitrophenyl)ethenyl]-4-oxo-3(4H)-quinazolinyl]-benzoic Acid', 'Benzoic acid, 4-[6-methoxy-2-[(1E)-2-(3-nitrophenyl)ethenyl]-4-oxo-3(4H)-quinazolinyl]-', 'CHEMBL1215292', 'QNZ-46', 'C24H17N3O6', 'QNZ46?', 'SCHEMBL12043948', 'QNZ 46; QNZ 46', 'BCP23759', 'EX-A2020', 'BDBM50324401', 'HB0541', 'AKOS024458353', 'CS-4924', 'QNZ46, >=98% (HPLC)', 'AC-36095', 'AS-16492', 'HY-15703', 'D83203', 'A857041', '(E)-4-(6-Methoxy-2-(3-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)-benzoic Acid', '4-(6-methoxy-2-((1e)-2-(3-nitrophenyl)ethenyl)-4-oxo-3(4h)-quinazolinyl)benzoic acid', '4-[6-Methoxy-2-[(1E)-2-(3-nitrophen yl)ethenyl]-4-oxo-3(4H)quinazolinyl]benzoic acid', '4-[6-methoxy-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid', '4-[6-methoxy-2-[(E)-2-(3-nitrophenyl)vinyl]-4-oxo-quinazolin-3-yl]benzoic acid', '4-[6-Methoxy-2-[(1E)-2-(3-nitrophenyl)ethenyl]-4-oxo-3(4H)quinazolinyl]benzoic acid', '4-[6-methoxy-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.', 'QNZ46', 'QNZ46', '1237744-13-6']	443.111735	3.4454100000000016	both	mcebio	pluskal_mce_1D1_G7_id
UCMNDPDJRSEZPL-UHFFFAOYSA-N	UCMNDPDJRSEZPL	Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1	Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1	LY2828360	['LY2828360', '1231220-79-3', '8-(2-Chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(tetrahydro-2H-pyran-4-yl)-9H-purine', 'LY-2828360', 'O12H7VFU6P', '8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine', 'CHEMBL3139186', 'UNII-O12H7VFU6P', 'SCHEMBL2486504', 'GTPL12751', 'UCMNDPDJRSEZPL-UHFFFAOYSA-N', 'BCP29625', 'EX-A2735', 'BDBM50006250', 'HY-16642A', 'AKOS040759107', 'AT33612', 'SB17392', 'compound 26 [PMID: 23795771]', 'AC-36261', 'MS-27543', 'CS-0067162', 'LY 2828360', 'LY 2828360; LY-2828360', '8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purin', '8-(2-Chloro-phenyl)-2-methyl-6-(4-methyl-piperazin-1-yl)-9-(tetrahydro pyran-4-yl)-9H-purine', '8-(2-chloro-phenyl)-2-methyl-6-(4-methyl-piperazin-1-yl)-9-(tetrahydro-pyran-4-yl)-9h-purine', '8-(2-CHLOROPHENYL)-2-METHYL-6-(4-METHYL-1-PIPERAZINYL)-9-(TETRAHYDRO-2H-PYRAN-4-YL)-9H-PURINE', '2-Methyl-6-(4-methyl-1-piperazinyl)-8-(2-chlorophenyl)-9-(tetrahydro-2H-pyran-4-yl)-9H-purine', 'LY2828360', 'LY2828360', '1231220-79-3']	426.193487	2.31466	positive	mcebio	pluskal_mce_1D1_G7_id
SEOVTRFCIGRIMH-UHFFFAOYSA-N	SEOVTRFCIGRIMH	O=C(O)Cc1c[nH]c2ccccc12	O=C(O)Cc1c[nH]c2ccccc12	indole-3-acetic acid	['indole-3-acetic acid', '87-51-4', 'indoleacetic acid', '3-Indoleacetic acid', 'Heteroauxin', '1H-Indole-3-acetic acid', '1H-indol-3-ylacetic acid', '2-(1H-Indol-3-yl)acetic acid', 'Rhizopin', 'Rhizopon A', 'auxin', 'Indol-3-ylacetic acid', '3-Iaa', '3-(Carboxymethyl)indole', 'Hexteroauxin', '3-Indolylacetic acid', 'beta-Indoleacetic acid', 'IAA', 'indoleacetate', 'Acetic acid, indolyl-', 'Heteroauxinhexteroauxiniaa', 'Indolylacetic acid', 'beta-Indolylacetic acid', 'Indolyl-3-acetic acid', 'indole acetic acid', 'omega-Skatole carboxylic acid', 'Kyselina 3-indolyloctova', '(1H-Indol-3-yl)-acetic acid', 'Indoleacetic acid (VAN)', '(indol-3-yl)acetate', 'CCRIS 1014', 'EPA Pesticide Chemical Code 128915', 'Kyselina 3-indolyloctova [Czech]', '(indol-3-yl)acetic acid', 'AI3-24131', '2-(3-Indolyl)acetic acid', 'NSC 3787', '2-(indol-3-yl)ethanoic acid', '3-Indolylessigsaeure', '.alpha.-IAA', '.beta.-IAA', '3-indole acetic acid', '3-Indole-Acetic acid', '.beta.-Indoleacetic acid', 'MFCD00005636', '.beta.-Indolylacetic acid', '.beta.-Indole-3-acetic acid', 'CHEMBL82411', '(1H-Indol-3-yl)acetic acid', '.omega.-Skatole carboxylic acid', 'DTXSID5020738', 'CHEBI:16411', '.alpha.-Indol-3-yl-acetic acid', 'Indole--d5-3-acetic--d2 Acid', 'NSC3787', '6U1S09C61L', 'NSC-3787', '3-indoleacetate', '1173020-21-7', '1H-indol-3-ylacetate', 'DTXCID70738', '(1H-indol-3-yl)acetate', 'CAS-87-51-4', 'IES', 'SMR000471855', 'Indole 3-acetic acid', '3-indolyl acetic acid', 'EINECS 201-748-2', 'Indolylacetate', 'b-Indoleacetate', 'UNII-6U1S09C61L', 'b-Indolylacetate', '3-Indolylacetate', 'alpha-IAA', 'beta-Indoleacetate', 'beta-IAA', '1H-Indole-3-acetic acid (9CI)', 'beta-Indolylacetate', 'Indol-3-ylacetate', 'Indolyl-3-acetate', 'Skatole carboxylate', 'b-Indoleacetic acid', 'IAC', 'b-Indolylacetic acid', 'Indole-3acetic acid', '3-indolyl-acetic acid', '1H-Indole-3-acetate', 'Skatole carboxylic acid', 'Acid, 6', '2-(3-Indolyl)acetate', 'Indole-3-acetic-t acid', '1H-indol-3-acetic acid', 'Maybridge1_006755', '1H-Indole 3-acetic acid', 'beta-Indole-3-acetic acid', 'bmse000177', '(1H-Indol-3-yl)-acetate', '3-Indoleacetic acid, 98%', '3-Indoleacetic acid, 99%', 'Oprea1_602123', 'SCHEMBL26344', 'MLS001066408', 'MLS001331664', 'MLS001332399', 'MLS001332400', '3-Indolylmethylcarboxylic acid', 'alpha-Indol-3-yl-acetic acid', 'Indole-3-acetic acid (8CI)', 'INDOLEACETIC ACID [MI]', 'WLN: T56 BMJ D1VQ', '[3H]-IAA', '3-Indolyl acetic acid 100 microg/mL in Acetonitrile', 'HMS560L01', 'AMY2736', 'INDOLE ACETIC ACID [INCI]', '2-(1H-indol-3-yl)-acetic acid', 'HMS2269G24', 'HMS3604M04', 'BCP26623', 'Tox21_202284', 'Tox21_302731', 'BDBM50201883', 'CCG-51070', 's4799', 'AKOS000119890', '1H-Indole-3-acetic-a-t acid (9CI)', 'AC-2974', 'CG-0522', 'CS-6287', 'DB07950', 'SDCCGMLS-0066204.P001', '3-Indoleacetic acid, >=98.0% (T)', 'NCGC00247039-01', 'NCGC00247039-02', 'NCGC00256391-01', 'NCGC00259833-01', 'HY-18569', 'SY003464', 'BB 0242380', 'EU-0099905', 'FT-0627215', 'FT-0695803', 'I0022', 'NS00014849', '3-Indoleacetic acid, technical, >=95% (T)', 'EN300-17303', 'C00954', 'I-1000', 'I-1040', 'Q411208', 'SR-01000596909', '2-(1H-indol-3-yl)acetic acid;Indole-3-acetic acid', '3-Indoleacetic acid, SAJ special grade, >=98.5%', 'IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID', 'SR-01000596909-1', 'SR-01000596909-2', 'Z56913182', '2-(3-Indolyl)acetic acid 3-(Carboxymethyl)-1H-indole', '3-Indoleacetic acid, PESTANAL(R), analytical standard', 'F0722-8837', '0A0524AE-D755-4E91-A73A-2AD867FE676A', '3-Indoleacetic acid, plant cell culture tested, crystalline', 'InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13', 'indole-3-acetate', 'indol-3-acetic acid', 'indole-3-acetic aicd', 'ACT03586', 'ALBB-006264', 'BBL009348', 'STK397461', 'DB-011566', 'Indole-3-acetic acid; 3-IAA', 'indole-3-acetic acid', '3-Indoleacetic acid', '87-51-4']	175.063329	1.31187	missing	mcebio	pluskal_mce_1D1_G7_id
IJGQFZYYEHCCIZ-UHFFFAOYSA-N	IJGQFZYYEHCCIZ	O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1	O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1	1254205-52-1	['1254205-52-1', 'RQ-00203078', '4-(N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-(trifluoromethoxy)benzyl)sulfamoyl)benzoic acid', 'RQ00203078', 'RQ 00203078', 'CHEMBL3353597', '4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]({[4-(trifluoromethoxy)phenyl]methyl})sulfamoyl}benzoic acid', '4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid', 'SCHEMBL118292', 'EX-A626', 'AMY10825', 'BCP15833', 'BDBM50036517', 'MFCD29049510', 'AKOS025147357', 'CS-4920', 'NCGC00387486-01', 'AC-36001', 'BS-15076', 'HY-18662', 'EN300-21633658', 'J-690103', 'RQ-00203078, >=98% (HPLC)', '5-(2-{[4-(4-Morpholinyl)phenyl]amino}-4-pyrimidinyl)-2-(tetrahydro-2H-pyran-4-yloxy)benzonitrile', 'FT-0700145', '4-[[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl][[4-(trifluoromethoxy)phenyl]methyl]amino]sulfonyl]benzoic acid', '4-((3-Chloro-5-(trifluoromethyl)-2-pyridyl)(4-(trifluoromethoxy)benzyl)aminosulfonyl)benzoic acid', '4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid.', '1254205-52-1', 'RQ-00203078', '1254205-52-1']	554.01379	4.6309400000000025	negative	mcebio	pluskal_mce_1D1_G8_id
ZMZNWNTZRWXTJU-UHFFFAOYSA-N	ZMZNWNTZRWXTJU	CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1	CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1	Asapiprant	['Asapiprant', '932372-01-5', 'Asapiprant [INN]', 'BGE-175', 'BGE175', 'S-555739', 'B2LW71CRGL', '2-(5-(4-((4-isopropoxyphenyl)sulfonyl)piperazin-1-yl)-2-(oxazol-2-yl)phenoxy)acetic acid', '2-(2-(Oxazol-2-yl)-5-(4-(4-((propan-2-yl)oxy)benzenesulfonyl(piperazin-1-yl)phenoxy)acetic acid', 'Acetic acid, 2-(5-(4-((4-(1-methylethoxy)phenyl)sulfonyl)-1-piperazinyl)-2-(2-oxazolyl)phenoxy)-', 'UNII-B2LW71CRGL', 'Asapiprant(BGE-175)?', 'Bge 175', 'SCHEMBL1106973', 'BGE 175 [WHO-DD]', 'CHEMBL3545043', 'GTPL11951', 'BCP30346', 'EX-A2993', 'ZB1516', 'AKOS037515672', 'CS-8174', 'SB19848', 'example II-74 [US8153793B2]', '2-[2-(1,3-oxazol-2-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid', 'AC-36280', 'BS-17884', 'HY-16763', 'D80655', 'S-555739; CS-2811', 'Q27274281', 'S-555739; S 555739; S555739', 'A16983', 'Asapiprant', 'Asapiprant', '932372-01-5']	501.156971	1.3096400000000017	both	mcebio	pluskal_mce_1D1_G8_id
KGPGFQWBCSZGEL-ZDUSSCGKSA-N	KGPGFQWBCSZGEL	CCn1c(-c2nonc2N)nc2c1c(OCC1CCCNC1)cnc2C#CC(C)(C)O	CCn1c(-c2nonc2N)nc2c1c(OC[C@H]1CCCNC1)cnc2C#CC(C)(C)O	937174-76-0	['937174-76-0', 'GSK690693', 'GSK-690693', 'GSK 690693', '(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol', '4-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl-3-butyn-2-ol', 'pan-Akt inhibitor GS690693', 'CHEBI:90677', 'GWH480321B', '4-{2-(4-Amino-1,2,5-Oxadiazol-3-Yl)-1-Ethyl-7-[(3s)-Piperidin-3-Ylmethoxy]-1h-Imidazo[4,5-C]pyridin-4-Yl}-2-Methylbut-3-Yn-2-Ol', '4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol', '4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3S)-piperidin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol', 'UNII-GWH480321B', '4-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl-3-butyn-2-ol', 'G93', 'compound 3g [PMID 18800763]', '-yn-2-ol', 'SCHEMBL310452', 'CHEMBL494089', 'GTPL5196', 'BDBM25013', 'DTXSID60239551', 'EX-A031', 'BCP01721', 'NSC766991', 'NSC800766', 's1113', 'AKOS015904356', 'AT18727', 'BCP9000745', 'CCG-264825', 'DB12745', 'NSC-766991', 'NSC-800766', 'NCGC00263181-01', '4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol', 'AC-23166', 'AS-16204', 'BG174974', 'HY-10249', 'GSK690693,GSK-690693', 'NS00072069', 'SW218127-2', 'GSK690693, >=98% (HPLC)', 'A25176', 'J-502225', 'Q27077916', '(-)-4-(2-(4-AMINO-1,2,5-OXADIAZOL-3-YL)-1-ETHYL-7-((3S)-3-PIPERIDINYLMETHOXY)-1H-IMIDAZO(4,5-C)PYRIDIN-4-YL)-2-METHYL-3-BUTYN-2-OL', '3-BUTYN-2-OL, 4-(2-(4-AMINO-1,2,5-OXADIAZOL-3-YL)-1-ETHYL-7-((3S)-3-PIPERIDINYLMETHOXY)-1H-IMIDAZO(4,5-C)PYRIDIN-4-YL)-2-METHYL-', '4-(2-(4-AMINO-1,2,5-OXADIAZOL-3-YL)-1-ETHYL-7-((3S)-3-PIPERIDINYLMETHOXY)-1H-IMIDAZO(4,5-C)PYRIDIN-4-YL)-2-METHYL-3-BUTYN-2-OL, (-)-', '4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-piperidin-3-yl]methoxy}-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol', '4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3', '4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol', '(R)-4-(2-(4-AMINO-1,2,5-OXADIAZOL-3-YL)-1-ETHYL-7-(PIPERIDIN-3-YLMETHOXY)-1H-IMIDAZO[4,5-C]PYRIDIN-4-YL)-2-METHYLBUT-3-YN-2-OL', 'MFCD18711681', '(R)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-yl-MeO)-1H-imidazo[4,5-c]pyridin-4-yl)-2-Me-but-3-yn-2-ol', '937174-76-0', 'GSK-690693', '937174-76-0']	425.217538	-0.1219699999999987	positive	mcebio	pluskal_mce_1D1_G8_id
AYUNIORJHRXIBJ-TXHRRWQRSA-N	AYUNIORJHRXIBJ	C=CCNC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O	Tanespimycin	['Tanespimycin', '75747-14-7', '17-AAG', '17-(Allylamino)-17-demethoxygeldanamycin', '17AAG', 'NSC-330507', '17-(Allylamino)geldanamycin', 'KOS-953', '17-Allylaminogeldanamycin', '17-Demethoxy-17-allylamino geldanamycin', 'BMS-722782', 'Cp 127374', 'Tanespimycin [USAN]', 'CHEBI:64153', '17-AAG (Tanespimycin)', '4GY0AVT3L4', '17-(Allylamino) Geldanamycin', 'DTXSID5046352', '17-demethoxy-17-(2-propenylamino)geldanamycin', 'CNF1010', 'CNF-1010', 'Geldanamycin, 17-demethoxy-17-(2-propenylamino)-', 'NSC 330507', 'MFCD04973892', 'Tanespimycin (USAN)', 'NCGC00163424-01', '17-N-allylamino-17-demethoxygeldanamycin', '[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate', 'NSC330507', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate', '[(3S,5S,6R,7S,8E,10R,11S,12E,14E)-6-Hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-8,12,14,18,21-pentaen-10-yl] carbamate', 'Tanespimycin [USAN:INN]', 'UNII-4GY0AVT3L4', 'tanespimycina', 'tanespimycine', 'tanespimycinum', 'CCRIS 9401', '17-allylamino-17-demethoxygeldanamycin', '17-Demethoxy-17-allylaminogeldanamycin', 'Tanespimycin (17-AAG)', 'Geldanamycin, 17-(Allylamino)-17-demethoxy-', 'TANESPIMYCIN [INN]', 'BSPBio_001434', 'TANESPIMYCIN [WHO-DD]', 'SCHEMBL2604976', 'DTXCID3026352', 'SCHEMBL13037468', 'SCHEMBL16226295', 'CHEBI:94756', 'CNF-101', 'AYUNIORJHRXIBJ-TXHRRWQRSA-N', 'HMS1361H16', 'HMS1791H16', 'HMS1989H16', 'HMS3402H16', 'EX-A4668', 'NSC-330507D', 'Tox21_112054', 'BDBM50008057', 's1141', 'AKOS024456643', 'BCP9000064', 'CCG-208039', 'CS-0161', 'DB05134', 'NSC-704057', 'IDI1_033904', 'NCGC00163424-02', 'NCGC00163424-04', 'NCGC00163424-05', 'NCGC00163424-06', 'NCGC00163424-07', 'Allylamino-17-demethoxygeldanamycin, 17-', 'HY-10211', 'Geldanamycin, des-O-methyl-17-allylamino-', 'CAS-75747-14-7', 'CP-127374', 'Geldanamycin, 17-allylamino-17-demethoxy-', '17-ALLYLAMINO 17-DEMETHOXYGELDANAMYCIN', 'C76418', 'D06650', 'Geldanamycin,17-demethoxy-17-(2-propenylamino)-', 'A1-50460', 'J-504153', 'BRD-K81473043-001-03-9', 'BRD-K81473043-001-08-8', '17-(Allylamino)-17-demethoxygeldanamycin, >=98% (HPLC), solid', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-Hydroxy-8,14-dimethoxy-4,10,12,16- tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo(16.3.1)docosa- 1(21),4,6,10,18-penten-9-yl carbamate', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-Hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-penten-9-yl carbamate', '[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(allylamino)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate', 'KOS 953', '17-AAG; NSC 330507; CP 127374', 'Tanespimycin', 'Tanespimycin', '75747-14-7']	585.305015	2.537600000000001	negative	mcebio	pluskal_mce_1D1_G8_id
LJUNPHMOGNFFOS-UHFFFAOYSA-N	LJUNPHMOGNFFOS	O=C(c1cc2c(cc1)OCCO2)N1CCCCC1	O=C(c1cc2c(cc1)OCCO2)N1CCCCC1	215923-54-9	['215923-54-9', 'CX546', 'CX 546', 'CX-546', '(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)(piperidin-1-yl)methanone', '1-(1,4-Benzodioxan-6-ylcarbonyl)piperidine', '2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone', 'BDP 17', 'GR 87', '2,3-Dihydro-1,4-benzodioxin-7-yl-(1-piperidyl)methanone', 'BDP-17', 'PV6YEC8983', 'GR-87', 'CX546 (1-(1,4-BENZODIOXAN-6-YLCARBONYL)P', '1-(2,3-DIHYDRO-1,4-BENZODIOXINE-6-CARBONYL)PIPERIDINE', 'Methanone, (2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperidinyl-', 'Piperidine, 1-((2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl)-', '(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-piperidinylmethanone', 'Lopac-C-271', 'CBMicro_029090', 'Cambridge id 5708417', 'UNII-PV6YEC8983', 'Lopac0_000394', 'Oprea1_361155', 'MLS000108057', 'SCHEMBL244490', 'GTPL4166', 'CHEMBL1255648', 'DTXSID70175951', '1-[(2,3-Dihydro-1,4-benzodioxin-6-yl)carbonyl]piperidine', 'HMS2184B08', 'HMS3261O09', 'BCP23921', 'Tox21_500394', 'MFCD01860868', 's6804', 'STK205195', 'AKOS002821597', 'CCG-204095', 'CS-3628', 'CX-546?', 'LP00394', 'SDCCGSBI-0028924.P003', 'CX546, >=98% (HPLC), solid', 'NCGC00015200-01', 'NCGC00015200-02', 'NCGC00015200-03', 'NCGC00015200-04', 'NCGC00015200-05', 'NCGC00015200-11', 'NCGC00078109-02', 'NCGC00078109-03', 'NCGC00261079-01', 'AS-64449', 'HY-12505', 'SMR000104020', 'BIM-0028924.P001', 'DB-066568', 'C-271', 'EU-0100394', 'D82284', 'A898385', 'SR-01000075430', 'J-014162', 'Q5014874', 'SR-01000075430-1', '1-((2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl)-Piperidine', 'FT-0665238', '215923-54-9', 'CX546', '215923-54-9']	247.120843	1.10437	positive	mcebio	pluskal_mce_1D1_G8_id
LLJJDLHGZUOMQP-UHFFFAOYSA-N	LLJJDLHGZUOMQP	COc1cc2c(cc1)n(CCCN(C)C)cc2C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O	COc1cc2c(cc1)n(CCCN(C)C)cc2C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O	go 6983	['go 6983', '133053-19-7', 'Go6983', '3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'Go-6983', 'Goe 6983', '3-(1-(3-(dimethylamino)propyl)-5-methoxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'Go-6893', '1H-Pyrrole-2,5-dione, 3-[1-[3-(dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-', 'G? 6983', 'Go 6983;Goe 6983', '3-{1-[3-(dimethylamino)propyl]-5-methoxy-1H-indol-3-yl}-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione', '2-(1-(3-dimethylaminopropyl)-5-methoxyindol-3-yl)-3-(1h-indol-3-yl)maleimide', 'Goe-6983', 'C26H26N4O3', 'Gouml 6983', 'G ouml 6983', '3-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione', 'MLS006011225', 'CHEMBL261491', 'GTPL5192', 'SCHEMBL1680253', 'CHEBI:91455', 'DTXSID60274402', 'HMS3229E15', 'HMS3650B11', 'HMS3651D10', 'BCP06669', 'EX-A1221', 'G 6983;Goe 6983', 'HB0303', 'MFCD04040031', 's2911', 'AKOS024457028', 'CCG-206756', 'SB19440', 'NCGC00163505-01', 'NCGC00163505-03', 'AC-32991', 'AS-74619', 'Go6983(96%)', 'HY-13689', 'SMR004702986', 'SW219419-1', 'A909031', 'SR-01000946321', 'Go 6983 - CAS 133053-19-7', 'J-006294', 'SR-01000946321-1', 'Q27077833', 'G?? 6983, >=97%', '3-[1-[3-(dimethylamino)propyl]-5-methoxy-indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione', '3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole -2,5-dione', '3-{1-[3-(DIMETHYLAMINO)PROPYL]-5-METHOXYINDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE', 'LLJJDLHGZUOMQP-UHFFFAOYSA-N', 'Gö 6983; Goe 6983', 'go 6983', 'Go 6983', '133053-19-7']	442.200491	2.22143	both	mcebio	pluskal_mce_1D1_G8_id
PFPSFENQCNMITC-MRXNPFEDSA-N	PFPSFENQCNMITC	COc1c(CNC(=O)c2c(C)n(C(C)C3CCOCC3)c3ccccc23)c(=O)[nH]c(C)c1	COc1c(CNC(=O)c2c(C)n([C@H](C)C3CCOCC3)c3ccccc23)c(=O)[nH]c(C)c1	CPI-360	['CPI-360', '1802175-06-9', 'N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-(oxan-4-yl)ethyl]indole-3-carboxamide', 'CPI-360 (R)', '(R)-N-((4-Methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(tetrahydro-2H-pyran-4-yl)ethyl)-1H-indole-3-carboxamide', 'SCHEMBL18463039', 'EX-A676', 'MFCD28167834', 's7656', 'AKOS030526108', 'CCG-269098', 'CS-3437', 'NCGC00390645-01', 'AC-35583', 'HY-15955', 'TS-09520', 'A900621', 'J-690248', 'N-[(1,2-dihydro-4-methoxy-6-methyl-2-oxo-3-pyridinyl)methyl]-2-methyl-1-[(1R)-1-(tetrahydro-2H-pyran-4-yl)ethyl]-1H-indole-3-carboxamide', 'CPI360', 'CPI-360', 'CPI-360', '1802175-06-9']	437.231456	3.662860000000001	positive	mcebio	pluskal_mce_1D1_G8_id
HPNSNYBUADCFDR-UHFFFAOYSA-N	HPNSNYBUADCFDR	Cc1cc(C)cc(C(=O)N(NC(=O)c2c(C)c3c(cc2)OCCC3)C(C)(C)C)c1	Cc1cc(C)cc(C(=O)N(NC(=O)c2c(C)c3c(cc2)OCCC3)C(C)(C)C)c1	chromafenozide	"['chromafenozide', '143807-66-3', 'Chromafenozide [ISO]', 'CHEBI:38450', '2ODM465D5M', 'ANS-118', ""N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3,4-dihydro-2H-chromene-6-carbohydrazide"", 'Matric', ""N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methylchromane-6-carbohydrazide"", '2H-1-Benzopyran-6-carboxylic acid, 3,4-dihydro-5-methyl-, 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide', 'UNII-2ODM465D5M', 'ANS 118', 'CHROMAFENOZIDE [MI]', 'SCHEMBL73335', '3,4-Dihydro-5-methyl-2H-1-benzopyran-6-carboxylic Acid 2-(3,5-Dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide', 'CHEMBL227020', 'DTXSID4057976', 'HPNSNYBUADCFDR-UHFFFAOYSA-N', 'EX-A3752', 'BDBM50488460', 'AKOS030526535', 'CS-3319', 'HY-17533', 'MS-26634', 'NS00005492', 'C18515', 'F85055', 'Chromafenozide, PESTANAL(R), analytical standard', 'Q22807314', '2H-1-Benzopyran-6-carboxylic acid, 3,4-dihydro-5-methyl-,2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide', ""N-TERT-BUTYL-3,5-DIMETHYL-N'-(5-METHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-6-CARBONYL)BENZOHYDRAZIDE"", 'ANS118ANS118', 'FT-0665031', 'Chromafenoside', 'ANS118', 'chromafenozide', 'Chromafenozide', '143807-66-3']"	394.225643	3.7318900000000026	both	mcebio	pluskal_mce_1D1_G8_id
DDKHTWASHUKHLD-UHFFFAOYSA-N	DDKHTWASHUKHLD	Nc1c2ncc(-c3ccc(NS(=O)(=O)c4c(F)ccc(Cl)c4)cc3)nc2n[nH]1	Nc1c2ncc(-c3ccc(NS(=O)(=O)c4c(F)ccc(Cl)c4)cc3)nc2n[nH]1	SGK1-IN-1	['SGK1-IN-1', '1279829-87-6', 'CHEMBL3092468', 'N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-fluorobenzenesulfonamide', 'Sanofi-14n', 'GTPL9423', 'SCHEMBL14774958', 'DDKHTWASHUKHLD-UHFFFAOYSA-N', 'BDBM50443628', 'AKOS040737991', 'N-[4-(3-Amino-1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-fluoro-benzenesulfonamide', 'compound 14n [PMID: 25589934]', 'HY-18607', 'MS-27331', 'CS-0011518', 'G14432', 'SGK1-IN-1', 'SGK1-IN-1', '1279829-87-6']	418.041501	1.51773	both	mcebio	pluskal_mce_1D1_G8_id
ROBSGBGTWRRYSK-SNVBAGLBSA-N	ROBSGBGTWRRYSK	CC(Oc1ccc(Oc2c(F)cc(C#N)cc2)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2c(F)cc(C#N)cc2)cc1)C(=O)O	Cyhalofop	['Cyhalofop', '122008-78-0', 'Cyhalofop acid', 'Cyhalofop [ISO]', '(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid', 'Propanoic acid, 2-[4-(4-cyano-2-fluorophenoxy)phenoxy]-, (2R)-', '58150F267D', '(R)-2-(4-(4-Cyano-2-fluorophenoxy)phenoxy)propanoic acid', '(R)-(+)-2-(4-(2-Fluoro-4-cyanophenoxy)phenoxy)propanoic acid', 'SCHEMBL118030', 'DTXSID701022032', 'UNII-58150F267D', 'AMY12527', 'MFCD28015762', 'AKOS027282637', 'CS-3314', 'AS-35191', 'HY-17528', 'Cyhalofop, PESTANAL(R), analytical standard', 'Q27261536', 'Propanoic acid, 2-(4-(4-cyano-2-fluorophenoxy)phenoxy)-, (R)-', '2-(4-(4-CYANO-2-FLUOROPHENOXY)PHENOXY)-,(2R)- PROPANOIC ACID', '2-(4-(4-CYANO-2-FLUOROPHENOXY)PHENOXY)-,(R)-PROPANOIC ACID', 'Propanoic acid, 2-[4-(4-cyano-2-fluorophenoxy)phenoxy]-, (R)-; (2R)-2-[4-(4-Cyano-2-fluorophenoxy)phenoxy]propanoic acid; (R)-(+)-2-[4-(2-Fluoro-4-cyanophenoxy)phenoxy]propanoic acid; Cyhalofop; Cyhalofop acid', 'RCF', 'Cyhalofop', 'Cyhalofop', '122008-78-0']	301.075036	1.89964	negative	mcebio	pluskal_mce_1D1_G8_id
MDEJTPWQNNMAQF-BVMLLJBZSA-N	MDEJTPWQNNMAQF	C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C	C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C	rosiptor	['rosiptor', '782487-28-9', 'AQX-1125', 'AQX-1125 free base', 'Rosiptor [USAN]', 'AQX 1125', '(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol', '6R5034F862', 'UNII-6R5034F862', 'Rosiptor (USAN/INN)', 'ROSIPTOR [INN]', 'ROSIPTOR [WHO-DD]', 'GTPL9249', 'CHEMBL3989954', 'SCHEMBL16055992', 'AQX1125', 'MDEJTPWQNNMAQF-BVMLLJBZSA-N', 'DB13012', 'AC-30923', 'MS-24762', 'HY-109011', 'CS-0030509', 'NS00073600', 'D11275', 'G16212', 'A902928', 'Q27074488', '7-Amino-17-methylidene-6,7-seco-5alpha-androstane-3beta,6-diol', '(1S,3S,4R)-4-((3AS,4R,5S,7AS)-4-(AMINOMETHYL)-7A-METHYL-1- METHYLENEOCTAHYDRO -1H - INDEN-5-YL)-3-(HYDROXYMETHYL)-4-METHYLCYCLOHEXANOL', '(1S,3S,4R)-4-((3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methyleneoctahydro-1H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexanol', 'CYCLOHEXANEMETHANOL, 2-((3AS,4R,5S,7AS)-4-(AMINOMETHYL)OCTAHYDRO-7A-METHYL-1-METHYLENE-1H-INDEN-5-YL)-5-HYDROXY-2-METHYL-, (1S,2R,5S)-', 'Rosiptor; AQX-1125; AQX 1125; AQX1125;(1S,3S,4R)-4-((3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methyleneoctahydro-1H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol', 'AQX-1125AQX-1125', 'rosiptor', 'Rosiptor', '782487-28-9']	321.266779	3.103400000000001	positive	mcebio	pluskal_mce_1D1_G9_id
ZLJZDYOBXVOTSA-XMMPIXPASA-N	ZLJZDYOBXVOTSA	CC(CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1	C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1	610318-54-2	['610318-54-2', 'RGX-104 free Acid', 'Abequolixron', 'RGX-104', 'Abequolixron [USAN]', 'RGX-104 free form', 'RGX104 Free Acid', 'SB-742881', 'Q26B92650V', 'SB742881', 'CHEMBL573677', 'RGX104', '(R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)butoxy)phenyl)acetic acid', 'UNII-Q26B92650V', '610318-54-2 (free form)', 'WHO 11555', 'SB 742881', 'Benzeneacetic acid, 3-((3R)-3-(((2-chloro-3-(trifluoromethyl)phenyl)methyl)(2,2-diphenylethyl)amino)butoxy)-', '(R)-2-[3-[3-[[2-Chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino]-3-methylpropoxy]phenyl]acetic acid', 'Benzeneacetic acid, 3-[(3R)-3-[[[2-chloro-3-(trifluoromethyl)phenyl]methyl](2,2-diphenylethyl)amino]butoxy]-', 'RGX-104 free form?', 'ABEQUOLIXRON [INN]', 'ABEQUOLIXRON [WHO-DD]', 'SCHEMBL3976801', 'ZLJZDYOBXVOTSA-XMMPIXPASA-N', 'BDBM50300575', 'NSC813859', 'AKOS037649209', 'HY-111498A', 'NSC-813859', 'SB 742881; RGX-104 free form', 'BS-17201', 'CS-0080747', 'D80754', '(3-((3R)-3-(((2-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)METHYL)(2,2- DIPHENYLETHYL)AMINO)BUTOXY)PHENYL)ACETIC ACID', '{3-[(3R)-3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)butoxy]phenyl}acetic acid', '2-(3-((3R)-3-(((2-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)METHYL)(2,2-DIPHENYLETHYL)AMINO)BUTOXY)PHENYL)ACETIC ACID', '2-[3-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]phenyl]acetic acid', '610318-03-1', '610318-54-2', 'RGX-104', '610318-03-1']	595.210106	7.741640000000008	both	mcebio	pluskal_mce_1D1_G9_id
PZCKLTWSXFDLLP-OGWOLHLISA-N	PZCKLTWSXFDLLP	NS(=O)(=O)OCC1CC(Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)CC1O	NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O	1644342-14-2	['1644342-14-2', 'ML-792', 'ML792', 'CHEMBL4870385', 'ML 792', '((1R,2S,4R)-4-((5-(1-(3-bromobenzyl)-1H-pyrazole-3-carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopentyl)methyl sulfamate', '{(1R,2S,4R)-4-[(5-{[1-(3-Bromobenzyl)-1H-pyrazol-3-yl]carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate', '[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate', '[(1R,2S,4R)-4-[(5-{1-[(3-bromophenyl)methyl]pyrazole-3-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl]methyl sulfamate', 'SCHEMBL16388103', 'EX-A3157', 'BDBM50575568', 's8697', 'AKOS037648765', 'AT10484', 'ML 792?', 'AC-36353', 'BM171106', 'BS-15521', 'HY-108702', 'CS-0030131', 'A933908', 'Z4164538614', '((1R,2S,4R)-4-(5-(1-(3-Bromobenzyl)-1H-pyrazole-3-carbonyl)pyrimidin-4-ylamino)-2-hydroxycyclopentyl)methyl sulfamate', 'A16832', '1644342-14-2', 'ML-792', '1644342-14-2']	550.063401	0.94166	both	mcebio	pluskal_mce_1D1_G9_id
OXPLANUPKBHPMS-ZXBNPROVSA-N	OXPLANUPKBHPMS	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12C(=O)CO	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO	Desisobutyrylciclesonide	"['Desisobutyrylciclesonide', 'Desisobutyryl Ciclesonide', '161115-59-9', 'des-ciclesonide', 'desisobutyryl-ciclesonide', 'Des-CIC', 'Desisobuytyryl Ciclesonide', '8DL7FH77SF', 'CIC-AP', 'Ciclesonide active principle', 'Pregna-1,4-diene-3,20-dione, 16,17-[[(R)-cyclohexylmethylene]bis(oxy)]-11,21-dihydroxy-, (11beta,16alpha)-', 'CIC-AP;Ciclesonide active principle', 'CV7', 'Ciclesonide-desisobutyryl', 'UNII-8DL7FH77SF', 'SCHEMBL2984629', 'CHEMBL4594374', 'BDBM86696', 'DTXSID801043142', 'BYK-20432', 'AKOS040740768', '(11beta,16alpha)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione', 'MS-28707', 'HY-111490', 'CICLESONIDE IMPURITY B [EP IMPURITY]', 'J-009785', 'Q27458976', 'B-9207-021', '(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one', ""(2'R)-2'-Cyclohexyl-11beta,21-dihydroxy-16betaH-[1,3]dioxolo[4',5':16,17]pregna-1,4-diene-3,20-dione"", ""(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'PREGNA-1,4-DIENE-3,20-DIONE, 16,17-(((R)-CYCLOHEXYLMETHYLENE)BIS(OXY))-11,21-DIHYDROXY-, (11.BETA.,16.ALPHA.)-', 'CIC-AP; Ciclesonide active principle', 'Desisobutyrylciclesonide', 'Desisobutyryl-ciclesonide', '161115-59-9']"	470.266839	3.497000000000003	both	mcebio	pluskal_mce_1D1_G9_id
WDEKUGNKKOGFOA-UHFFFAOYSA-N	WDEKUGNKKOGFOA	CCc1cc(Nc2nc(-c3cc(F)c(-n4cnc(C)c4)cc3)cs2)c(C)cc1C	CCc1cc(Nc2nc(-c3cc(F)c(-n4cnc(C)c4)cc3)cs2)c(C)cc1C	NGP555	['NGP555', '1304630-27-0', 'NGP-555', 'NGP 555', '2-Thiazolamine, N-(5-ethyl-2,4-dimethylphenyl)-4-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)-', 'CHEMBL2151100', '1XA7T7L527', 'N-(5-ethyl-2,4-dimethylphenyl)-4-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)thiazol-2-amine', 'N-(5-Ethyl-2,4-dimethylphenyl)-4-(3-fluoro-4-(4-methylimidazol-1-yl)phenyl)-1,3-thiazol-2-amine', 'N-(5-ethyl-2,4-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine', 'UNII-1XA7T7L527', 'SCHEMBL16198584', 'HMS3886H12', 'BCP25746', 'BDBM50534362', 's8603', 'AKOS040742286', 'CCG-268726', 'SB17218', 'MS-26975', 'HY-108714', 'CS-0030521', '1058170-45-8', 'NGP555', 'NGP555', '1304630-27-0']	406.162746	4.816070000000004	positive	mcebio	pluskal_mce_1D1_G9_id
XDJCLCLBSGGNKS-UHFFFAOYSA-N	XDJCLCLBSGGNKS	c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1	c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1	CC-401	['CC-401', '395104-30-0', '3-(3-(2-(piperidin-1-yl)ethoxy)phenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole', 'NOE38VQA1W', '3-[3-(2-piperidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole', '3-[3-[2-(1-PIPERIDINYL)ETHOXY]PHENYL]-5-(1H-1,2,4-TRIAZOL-5-YL)-1H-INDAZOLE', '3-(3-(2-(piperidin-1-yl)ethoxy)phenyl)-5-(1H-1,2,4-triazol-3-yl)-1H-indazole', '862832-38-0 (free base)', '1-(5-(1H-1,2,4-Triazol-5-yl)-1H-indazol-3-yl)-3-(2-piperidinoethoxy)-benzene', '1H-Indazole, 3-(3-(2-(1-piperidinyl)ethoxy)phenyl)-5-(1H-1,2,4-triazol-3-yl)-', '862832-38-0', 'UNII-NOE38VQA1W', '3-(3-(2-(1-piperidinyl)ethoxy)phenyl)-5-(1h-1,2,4-triazol-5-yl)-1h-indazole', 'CC401', 'CC 401', 'SCHEMBL4604749', 'CHEMBL1614713', 'CHEBI:91437', 'GTPL11457', 'DTXSID40192650', 'BCPP000298', 'HMS3672K03', 'BCP01960', 'BDBM50248942', 'HY-13022A', 'NSC800068', 'AKOS027251057', 'AKOS040745148', 'BCP9000495', 'CS-1955', 'DB12432', 'NSC-800068', 'NCGC00345826-01', 'NCGC00345826-04', 'NCGC00345826-06', 'FT-0767275', 'NS00072293', 'A19398', 'I10351', 'J-510551', 'Q27163284', '1H-INDAZOLE, 3-(3-(2-(1-PIPERIDINYL)ETHOXY)PHENYL)-5-(1H-1,2,4-TRIAZOL-5-YL)-', '3-[3-[2-(1-Piperidinyl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole, CC401', '3-[3-[2-(1-piperidyl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-3-yl)-1H-indazole', '1438391-30-0', 'CC-401 (hydrochloride)', 'CC-401 hydrochloride', 'CC-401 HCl', 'CC401 HCl', '3-(3-(2-(Piperidin-1-yl)ethoxy)phenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole hydrochloride', '3-[3-(2-piperidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole;hydrochloride', '3-{3-[2-(piperidin-1-yl)ethoxy]phenyl}-5-(1H-1,2,4-triazol-5-yl)-1H-indazole hydrochloride', 'CC 401 HCl', 'SCHEMBL23924447', 'BCP25004', 'EX-A3583', 'LT0080', 'MFCD21364765', 's6730', 'AKOS037643393', 'CS-0261', 'AS-16198', 'HY-13022', 'CC-401 dihydrochloride, >=95% (HPLC)', 'A15037', 'C72713', 'A899237', 'CC 401 hydrochloride;CC401 hydrochloride;CC401 HCl', 'CC-401', 'CC-401 (hydrochloride)', '1438391-30-0']	388.201159	2.2288299999999994	both	mcebio	pluskal_mce_1D1_G9_id
NWVOHJOHQOHBMB-UHFFFAOYSA-N	NWVOHJOHQOHBMB	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cnccc3)cc2)cc1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cnccc3)cc2)cc1	PDGFRalpha kinase inhibitor 1	['PDGFRalpha kinase inhibitor 1', '2209053-93-8', 'CHEMBL4247298', 'N-[2-(Dimethylamino)ethyl]-N-[[4-[[4-Methyl-3-[(4-Pyridin-3-Ylpyrimidin-2-Yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-Carboxamide', 'PDGFR|A kinase inhibitor 1', 'PDGFR?? kinase inhibitor 1', 'BDBM50462213', 'AKOS040734120', 'MS-30485', 'HY-111507', 'CS-0042281', 'G16566', 'PDGFRa kinase inhibitor 1', 'PDGFRα kinase inhibitor 1', 'PDGFRalpha kinase inhibitor 1', 'PDGFRα kinase inhibitor 1', '2209053-93-8']	586.280472	3.7012300000000025	both	mcebio	pluskal_mce_1D1_G9_id
SQOFSIXYJGPNKV-UHFFFAOYSA-N	SQOFSIXYJGPNKV	C#CCNC(=O)C(=O)c1c(C)n(C)c(C(=O)Nc2cc(F)c(F)cc2)c1C	C#CCNC(=O)C(=O)c1c(C)n(C)c(C(=O)Nc2cc(F)c(F)cc2)c1C	GLP-26	['GLP-26', '2133017-36-2', 'N-(3,4-Difluorophenyl)-1,3,5-trimethyl-4-(2-oxo-2-(prop-2-yn-1-ylamino)acetyl)-1H-pyrrole-2-carboxamide', 'N-(3,4-Difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide', 'CHEMBL4752146', 'SCHEMBL19332126', 'EX-A4414', 'AKOS040733263', 'MS-26024', 'CID 130408536', 'HY-124614', 'CS-0087130', 'G16987', 'N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-{[(prop-2-yn-1-yl)carbamoyl]carbonyl}pyrrole-2-carboxamide', 'GLP-26', 'GLP-26', '2133017-36-2']	373.123798	1.50509	negative	mcebio	pluskal_mce_1D1_G9_id
WRONAJQPZWDYAR-ZDUSSCGKSA-N	WRONAJQPZWDYAR	COc1cc(C)c(NC(=O)N2CCN(c3c4cnn(C)c4nc(N)n3)C(C)C2)cc1	COc1cc(C)c(NC(=O)N2CCN(c3c4cnn(C)c4nc(N)n3)[C@@H](C)C2)cc1	UCB9608	['UCB9608', '1616413-96-7', '(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide', 'CHEMBL4211181', '(3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide', '(3S)-4-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide', '(3S)-4-{6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide', 'SCHEMBL17889470', 'BCP29663', 'BDBM50457855', 'AKOS037648774', 'UCB-9608; UCB 9608', 'AC-35609', 'BS-15561', 'HY-112613', 'CS-0047698', 'D80524', 'EMW', 'UCB9608', 'UCB9608', '1616413-96-7']	410.217872	-0.0822499999999977	positive	mcebio	pluskal_mce_1D1_G9_id
ATFXVNUWQOXRRU-UHFFFAOYSA-N	ATFXVNUWQOXRRU	Nc1c(Br)c(-n2cccn2)nc(-n2cccn2)n1	Nc1c(Br)c(-n2cccn2)nc(-n2cccn2)n1	Taminadenant	['Taminadenant', '5-bromo-2,6-di(1H-pyrazol-1-yl)pyrimidin-4-amine', '1337962-47-6', 'Taminadenant [INN]', 'PBF509', 'PBF-509', 'C10H8BrN7', '5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine', '84I5UEP321', '4-Pyrimidinamine, 5-bromo-2,6-di-1H-pyrazol-1-yl-', '5-bromo-2,6-bis(1H-pyrazol-1-yl)pyrimidin-4-amine', 'TAMINADENANT [WHO-DD]', 'UNII-84I5UEP321', 'SCHEMBL2546228', 'CHEMBL3694769', 'GTPL10193', 'ATFXVNUWQOXRRU-UHFFFAOYSA-N', 'BDBM128295', 'MFCD30489281', 'NSC817041', 'PF-509', 'AKOS030527812', 'NSC-817041', 'DS-19509', 'HY-109139', 'CS-0086930', 'C72343', 'US8796284, 1', '5-bromo-2,6-bis(pyrazol-1-yl)pyrimidin-4-amine', 'A908332', 'Taminadenant', 'Taminadenant', '1337962-47-6']	305.002455	0.43207	positive	mcebio	pluskal_mce_1D1_G9_id
UULIGRNKXHCLQN-UHFFFAOYSA-N	UULIGRNKXHCLQN	Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12	Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12	192321-23-6	['192321-23-6', 'CGP 71683', 'CGP-71683A', 'N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide', 'cgp-71683a free base', 'CHEMBL17645', 'GNF-Pf-1864', 'CHEMBL195380', 'E4901JA9JD', 'CGP71683', 'CGP 71683A', 'CGP 71683 A', 'UNII-E4901JA9JD', 'Naphthalene-1-sulfonic acid {4-[(4-amino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-amide', 'SCHEMBL326665', 'GTPL1562', 'CHEBI:92555', 'BCP25968', 'EX-A8791', 'BDBM50089038', 'BDBM50166561', 'NCGC00159542-01', 'NCGC00159542-02', 'NCGC00165960-01', 'NCGC00371082-01', 'L000175', 'BRD-K31912990-003-01-0', 'Q27075929', 'Q27276849', 'CGP-71683A; CGP 71683A; CGP71683A;CGP 71683;CGP-71683', '1-NAPHTHALENESULFONAMIDE, N-((4-(((4-AMINO-2-QUINAZOLINYL)AMINO)METHYL)CYCLOHEXYL)METHYL)-, TRANS-', '1-NAPHTHALENESULFONAMIDE, N-((TRANS-4-(((4-AMINO-2-QUINAZOLINYL)AMINO)METHYL)CYCLOHEXYL)METHYL)-', 'CPG71683A', '192322-50-2', 'CGP71683 hydrochloride', 'CGP 71683 HYDROCHLORIDE', 'CGP71683A', 'CGP 71683 HCl', 'CGP-71683A HCl', '45B73P82A3', '1-Naphthalenesulfonamide, N-[[trans-4-[[(4-amino-2-quinazolinyl)amino]methyl]cyclohexyl]methyl]-, hydrochloride (1:1)', '192322-50-2 (HCl)', 'N-(((1r,4r)-4-(((4-aminoquinazolin-2-yl)amino)methyl)cyclohexyl)methyl)naphthalene-1-sulfonamide hydrochloride', '1-Naphthalenesulfonamide, N-((trans-4-(((4-amino-2-quinazolinyl)amino)methyl)cyclohexyl)methyl)-, hydrochloride (1:1)', 'CGP71683HCl', 'UNII-45B73P82A3', 'N-{[(1R,4R)-4-{[(4-AMINOQUINAZOLIN-2-YL)AMINO]METHYL}CYCLOHEXYL]METHYL}NAPHTHALENE-1-SULFONAMIDE HYDROCHLORIDE', 'cgp71683a hcl', 'CGP 71683A hydrochloride', 'CGP 71683A HCl', 'SCHEMBL225992', 'CHEMBL582005', 'BCP20871', 'ZB0040', 'AKOS024456984', 'AS-75042', 'HY-107723', 'CS-0029390', 'D80521', 'J-012430', 'CGP 71683A; CGP71683A; CGP-71683 HCl', 'Q27258822', '1-NAPHTHALENESULFONAMIDE, N-((4-(((4-AMINO-2-QUINAZOLINYL)AMINO)METHYL)CYCLOHEXYL)METHYL)-, MONOHYDROCHLORIDE, TRANS-', '1-NAPHTHALENESULFONAMIDE, N-((TRANS-4-(((4-AMINO-2-QUINAZOLINYL)AMINO)METHYL)CYCLOHEXYL)METHYL)-, MONOHYDROCHLORIDE', 'N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride', 'N-[[trans-4-[[(4-Amino-2-quinazolinyl)amino]methyl]cyclohexyl]methyl]-1-naphthalenesulfonamide hydrochloride', 'N-rel-(((1r,4r)-4-(((4-Aminoquinazolin-2-yl)amino)methyl)cyclohexyl)methyl)naphthalene-1-sulfonamide hydrochloride', '192321-23-6', 'CGP71683 hydrochloride', '192322-50-2']	475.204196	2.835930000000002	both	mcebio	pluskal_mce_1D1_G10_id
WWOOWAHTEXIWBO-QFRSUPTLSA-N	WWOOWAHTEXIWBO	Nc1c2ccn(C3OC(C(O)c4ccccc4)C(O)C3O)c2ncn1	Nc1c2ccn([C@@H]3O[C@H]([C@H](O)c4ccccc4)[C@@H](O)[C@H]3O)c2ncn1	LLY-283	['LLY-283', '2040291-27-6', '(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-hydroxy(phenyl)methyl]oxolane-3,4-diol', 'CHEMBL4168754', '7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,3-d]pyrimidin-7-yl}-5-[(R)-hydroxy(phenyl)methyl]oxolane-3,4-diol', 'GTPL9527', 'SCHEMBL18205034', 'LLY 283', '(2R,3R,4S,5R)-2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-[(R)-hydroxy(phenyl)methyl]oxolane-3,4-diol', 'EX-A4936', 'LLY-283?', 'BDBM50366992', 's8479', 's8883', 'AKOS040741962', 'CCG-267947', 'AC-36692', 'BL166665', 'MS-25239', 'HY-107777', 'LLY-283, >=98% (HPLC)', 'CS-0030144', 'C92219', 'F5J', 'LLY-283', 'LLY-283', '2040291-27-6']	342.132805	-0.49744	both	mcebio	pluskal_mce_1D1_G10_id
BOLRZWTVMUHQQU-UHFFFAOYSA-N	BOLRZWTVMUHQQU	Cc1cnc(-c2c3C(=O)NCc3c(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)[nH]1	Cc1cnc(-c2c3C(=O)NCc3c(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)[nH]1	CG-806	"['CG-806', '1370466-81-1', '7W3FGR71NN', ""Urea, N-(4-(2,3-dihydro-7-(5-methyl-1H-imidazol-2-yl)-1-oxo-1H-isoindol-4-yl)-3-fluorophenyl)-N'-(3-(trifluoromethyl)phenyl)-"", '1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea', '1-(3-fluoro-4-(7-(4-methyl-1H-imidazol-2-yl)-1-oxoisoindolin-4-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea', 'UNII-7W3FGR71NN', 'SCHEMBL1292507', 'CHEMBL5172091', 'BOLRZWTVMUHQQU-UHFFFAOYSA-N', 'GLXC-26135', 'EX-A2932', 'NSC810717', 'AKOS040741538', ""CG'806; CG-806"", 'NSC-810717', 'HY-112646', 'CS-0058852', '1-(3-FLUORO-4-(7-(5-METHYL-1H-IMIDAZOL-2-YL)-1-OXO-2,3-DIHYDRO-1H-ISOINDO-1-4-YL)-PHENYL)-3-(3-TRIFLUOROMETHYL-PHENYL)-UREA', '1-(3-Fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindo-1-4-yl)-phenyl)-3-(3-trifluoromethyl-phenyl)urea', ""N-[4-[2,3-Dihydro-7-(5-methyl-1H-imidazol-2-yl)-1-oxo-1H-isoindol-4-yl]-3-fluorophenyl]-N'-[3-(trifluoromethyl)phenyl]-urea"", ""UREA, N-(4-(2,3-DIHYDRO-7-(5-METHYL-1H-IMIDAZOL-2-YL)-1-OXO-1H-ISOINDOL-4-YL)-3-FLUOROPHENYL)-N'-(3-(TRIFLUOROMETHYL)PHENYL)"", 'CG-806', 'CG-806', '1370466-81-1']"	509.147488	4.357320000000001	both	mcebio	pluskal_mce_1D1_G10_id
NJCXGFKPQSFZIB-RRKCRQDMSA-N	NJCXGFKPQSFZIB	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Cl	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl	5-Chloro-2'-deoxyuridine	"[""5-Chloro-2'-deoxyuridine"", 'Chlorodeoxyuridine', '50-90-8', '5-Chlorodeoxyuridine', 'CldU', 'CHEMBL505732', '5-Chloro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', ""2'-Deoxy-5-chlorouridine"", '5-Chlorodeoxyuridine;CldU', 'BRN 0546807', '5-Chloro-dUrd', '5-Chloro-deoxyuridine', '5-Chloro-2 -deoxyuridine', 'SCHEMBL1469771', ""Uridine,5-chloro-2'-deoxy-?"", 'DTXSID50964486', 'NJCXGFKPQSFZIB-RRKCRQDMSA-N', 'BDBM50246637', 'MFCD00006531', 'AKOS027447511', 'NSC 749426', '5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'MS-23705', 'HY-112669', 'CS-0059203', 'NS00123763', 'C15889', '5-Chloro-1-(2-deoxypentofuranosyl)-4-hydroxypyrimidin-2(1H)-one', '5-Chloro-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione', '5-chloro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', '5-Chlorodeoxyuridine; CldU', ""5-Chloro-2'-deoxyuridine"", ""5-Chloro-2'-deoxyuridine"", '50-90-8']"	262.035649	0.6304799999999999	negative	mcebio	pluskal_mce_1D1_G10_id
NFYYATWFXNPTRM-QJICHLCESA-N	NFYYATWFXNPTRM	C=CC12CN(C)C3C4COC(CC41)C1(C(=O)Nc4ccccc41)C32	C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32	GELSEMINE	"['GELSEMINE', '509-15-9', 'Gelsemin', '5Y13A78Z72', 'NSC-21729', 'UNII-5Y13A78Z72', 'HSDB 3488', 'gelsemine free base', '(+)-Gelsemine', 'EINECS 208-095-2', 'NSC 21729', 'BRN 5406576', 'GELSEMIN [HSDB]', 'GELSEMINE [MI]', 'GELSEMINE [WHO-DD]', 'GELSEMINE, (+)-', ""(3R-(3alpha,4abeta,5alpha,8alpha,8abeta,9S*,10S*))-5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methylspiro(3,5,8-ethanylylidene-1H-pyrano(3,4-c)pyridine-10,3'-(3H)indol)-2'(1',H)-one"", '4-27-00-07526 (Beilstein Handbook Reference)', 'CHEMBL521561', ""(3S,3aS,3'S,5R,8aS,9R)-1-Methyl-3-vinyl-1,2,3,3a,5,7,8,8a-octahydrospiro[3,8,5-(epiethane[1,1,2]triyl)oxepino[4,5-b]pyrrole-4,3'-indolin]-2'-one"", 'BDBM50459893', 'MFCD00082347', 's9294', 'CCG-267730', '1ST40269', 'AC-34231', ""Spiro(3,5,8-ethanylylidene-1H-pyrano(3,4-c)pyridine-10,3'-(3H)indol)-2'(1'H)-one, 5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methyl-, (3R,3'S,4aR,5S,8S,8aS,9S)-"", ""Spiro(3,5,8-ethanylylidene-1H-pyrano(3,4-c)pyridine-10,3'-(3H)indol)-2'(1'H)-one, 5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methyl-, (3R-(3alpha,4abeta,5alpha,8alpha,8abeta,9S*,10S*))-"", ""(3R-(3.ALPHA.,4A.BETA.,5.ALPHA.,8.ALPHA.,8A.BETA.,9S*,10S*))-5-ETHENYL-3,4,4A,5,6,7,8,8A-OCTAHYDRO-7-METHYLSPIRO(3,5,8-ETHANYLYLIDENE-1H-PYRANO(3,4-C)PYRIDINE-10,3'-(3H)INDOL)-2'(1'H)-ONE"", ""SPIRO(3,5,8-ETHANYLYLIDENE-1H-PYRANO(3,4-C)PYRIDINE-10,3'-(3H)INDOL)-2'(1'H)-ONE, 5-ETHENYL-3,4,4A,5,6,7,8,8A-OCTAHYDRO-7-METHYL-, (3R-(3.ALPHA.,4A.BETA.,5.ALPHA.,8.ALPHA.,8.ABETA.,9S*,10S*))-"", 'GELSEMINE', 'Gelsemine', '509-15-9']"	322.168128	1.5922799999999997	positive	mcebio	pluskal_mce_1D1_G10_id
BNQDCRGUHNALGH-UHFFFAOYSA-N	BNQDCRGUHNALGH	NC(CO)C(=O)NNCc1c(O)c(O)c(O)cc1	NC(CO)C(=O)NNCc1c(O)c(O)c(O)cc1	benserazide	"['benserazide', '322-35-0', 'Serazide', 'Ro 4-4602', 'Benserazida', 'Benserazidum', 'DL-Serine 2-(2,3,4-trihydroxybenzyl)hydrazide', 'Ro 44602', 'DL-Serine, 2-((2,3,4-trihydroxyphenyl)methyl)hydrazide', ""2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide"", ""2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide"", '762OS3ZEJU', 'CHEBI:64187', 'DL-Serine 2-((2,3,4-trihydroxyphenyl)methyl)hydrazide', 'Ro-4-4602', 'DL-serine 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide', 'Benserazide (as hydrochloride)', 'Benserazidum [INN-Latin]', 'Benserazida [INN-Spanish]', 'Benserazide [USAN:INN:BAN]', 'DL-Seryltrihydroxybenzylhydrazine', 'UNII-762OS3ZEJU', 'BRN 3984490', 'benserazid a', 'component of Madopa', 'Spectrum_000070', 'BENSERAZIDE [MI]', 'Prestwick0_000938', 'Prestwick1_000938', 'Prestwick2_000938', 'Prestwick3_000938', 'Spectrum2_000140', 'Spectrum3_000312', 'Spectrum4_000247', 'Spectrum5_000856', 'BENSERAZIDE [INN]', 'Benserazide (USAN/INN)', 'BENSERAZIDE [USAN]', 'BENSERAZIDE [MART.]', 'Lopac0_000233', 'SCHEMBL34522', 'BENSERAZIDE [WHO-DD]', 'BSPBio_000876', 'BSPBio_001904', 'KBioGR_000654', 'KBioSS_000470', 'cid_26964', 'Serine, 2-(2,3,4-trihydroxybenzyl)hyrazide, DL-', 'DivK1c_000469', 'SPBio_000220', 'SPBio_003045', 'BPBio1_000964', 'GTPL5150', 'CHEMBL1096979', 'DTXSID9022651', 'SCHEMBL20509005', 'BDBM49122', 'KBio1_000469', 'KBio2_000470', 'KBio2_003038', 'KBio2_005606', 'KBio3_001404', ""(2S)-2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide"", 'BNQDCRGUHNALGH-UHFFFAOYSA-N', 'NINDS_000469', 'HMS2089P07', 'MADOPAR COMPONENT BENSERAZIDE', 'PROLOPA COMPONENT BENSERAZIDE', 'AKOS015960744', 'CCG-204328', 'DB12783', 'SDCCGSBI-0050221.P005', 'IDI1_000469', 'NCGC00015163-03', 'NCGC00015163-04', 'NCGC00015163-06', 'NCGC00015163-08', 'NCGC00015163-17', 'NCGC00089783-02', 'AC-12038', 'DL-Seryl 2,3,4-trihydroxybenzylhydrazine', 'SBI-0050221.P004', 'HY-121275', 'AB00053423', 'CS-0081350', 'FT-0622614', 'NS00009834', 'D03082', 'AB00053423-13', 'AB00053423-14', 'AB00053423_15', 'AB00053423_16', 'EN300-26189428', 'Q818165', 'Serine, 2-(2,3,4-trihydroxybenzyl)hydrazide, dl-', 'BRD-A61194565-003-14-8', ""2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanohydrazide"", ""2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanohydrazide #"", ""2-amino-3-hydroxy-N''-(2,3,4-trihydroxybenzyl)propionohydrazide;hydrochloride"", ""2-amino-3-hydroxy-N''-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide;hydrochloride"", ""2-azanyl-3-oxidanyl-N''-[[2,3,4-tris(oxidanyl)phenyl]methyl]propanehydrazide;hydrochloride"", 'Benseraszide', 'STL483707', ""2-amino-3-hydroxy-2'-(2,3,4-trihydroxybenzyl)propanohydrazide"", ""2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propionic acid hydrazide"", ""2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide (non-preferred name)"", '14919-77-8', 'Benserazide (hydrochloride)', 'BENSERAZIDE HYDROCHLORIDE', 'Benserazide HCl', ""2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride"", 'Benzerazide hydrochloride', 'Ro 4-4602/001', 'Benserazide hydrochloride [JAN]', ""2'-(2,3,4-Trihydroxybenzyl)-DL-serinohydrazide monohydrochloride"", '14046-64-1', 'DL-Serine 2-(2,3,4-trihydroxybenzyl)hydrazine hydrochloride', ""2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide hydrochloride"", 'MLS000028424', 'B66E5RK36Q', 'DL-Serine 2-(2,3,4-trihydroxybenzyl)hydrazide hydrochloride', 'DTXSID0045412', ""(S)-2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride"", 'CHEBI:31262', ""2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide;hydrochloride"", 'NSC-755907', 'SMR000058421', 'DTXCID8025412', '3-hydroxy-1-oxo-1-[2-(2,3,4-trihydroxybenzyl)hydrazinyl]propan-2-aminium chloride', 'CCRIS 5092', 'SR-01000003044', 'EINECS 238-991-9', 'UNII-B66E5RK36Q', 'MFCD00078571', 'Opera_ID_1594', 'NCGC00016709-01', 'Madopa (Hoffmann-LaRoche)', 'CAS-14919-77-8', 'MLS001148252', 'MLS002222160', 'SCHEMBL364720', 'SPECTRUM1500137', 'CHEMBL1255778', 'HY-B0404A', 'Benserazide hydrochloride (JP17)', 'Benserazide hydrochloride - Bio-X', 'HMS1570L18', 'HMS1920G05', 'Pharmakon1600-01500137', 'ALBB-028956', 'BCP14068', 'CBA17287', 'Tox21_110573', 'Tox21_500233', 'CCG-38998', 'NSC755907', 's2453', 'Serine, 2-(2,3,4-trihydroxybenzyl)hydrazide, monohydrochloride, DL-', 'BENSERAZIDE HYDROCHLORIDE [MI]', 'AKOS007930267', 'DL-Serine, 2-((2,3,4-trihydroxyphenyl)methyl)hydrazide, monohydrochloride', 'Tox21_110573_1', 'AC-6825', 'LP00233', 'NSC 755907', 'SB44383', 'Benserazide middot HCl (Ro 4-4602)', 'BENSERAZIDE HYDROCHLORIDE [MART.]', 'NCGC00015163-09', 'NCGC00093698-01', 'NCGC00093698-02', 'NCGC00093698-03', 'NCGC00093698-04', 'NCGC00093698-05', 'NCGC00260918-01', 'AS-13683', 'BB166155', 'BENSERAZIDE HYDROCHLORIDE [WHO-DD]', 'B4108', 'EU-0100233', 'FT-0659734', 'FT-0760799', 'SW196391-3', 'B 7283', 'BENSERAZIDE HYDROCHLORIDE [EP MONOGRAPH]', 'D01653', 'D70746', 'Benserazide hydrochloride, >=98% (TLC), solid', 'A808862', 'SR-01000003044-2', 'SR-01000003044-8', 'W-108090', 'Q27114249', ""2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazidehydrochloride"", 'Benserazide hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'DL-Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide hydrochloride', 'Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide, hydrochloride (1:1)', ""2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)-propanehydrazide hydrochloride"", 'Benserazide for peak identification, European Pharmacopoeia (EP) Reference Standard', ""2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)-propanehydrazide hydrochloride;Benserazide HCl"", 'Serazide; Ro 4-4602', 'benserazide', 'Benserazide (hydrochloride)', '14919-77-8']"	257.101171	-3.1981399999999987	positive	mcebio	pluskal_mce_1D1_G10_id
JLRGJRBPOGGCBT-UHFFFAOYSA-N	JLRGJRBPOGGCBT	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	tolbutamide	"['tolbutamide', '64-77-7', 'Orinase', 'Arkozal', 'Willbutamide', 'Butamide', 'Diabetamid', 'Ipoglicone', 'Glyconon', 'Rastinon', 'Tolbutamid', 'Aglicid', 'Artosin', 'Diaben', 'Tolumid', '1-Butyl-3-tosylurea', 'Diasulfon', 'Artozin', 'Butamid', 'Diabetol', 'Diabuton', 'Dirastan', 'Dolipol', 'Mobenol', 'Oterben', 'Pramidex', 'Tolbusal', 'Toluina', 'Toluvan', 'Tolylsulfonylbutylurea', '1-Butyl-3-(p-tolylsulfonyl)urea', 'Drabet', 'Orabet', 'Oralin', 'Orezan', 'Orinaz', 'Tolbutamidum', 'Sk-tolbutamide', 'N-(Butylcarbamoyl)-4-methylbenzenesulfonamide', ""N-n-Butyl-N'-tosylurea"", 'Tolbutamida', '1-p-Toluenesulfonyl-3-butylurea', '1-Butyl-3-(p-methylphenylsulfonyl)urea', 'Arcosal', 'Beglucin', 'Butamidum', 'Diabesan', ""N-Butyl-N'-(p-tolylsulfonyl)urea"", 'Tarasina', 'Tolbutone', 'Tolbet', ""N-Butyl-N'-p-toluenesulfonylurea"", '3-(p-Tolyl-4-sulfonyl)-1-butylurea', ""N-(4-Methylphenylsulfonyl)-N'-butylurea"", ""N-Butyl-N'-(4-methylphenylsulfonyl)urea"", 'HLS 831', ""N-(4-Methylbenzenesulfonyl)-N'-butylurea"", ""N-(Sulfonyl-p-methylbenzene)-N'-N-butylurea"", 'Orinase (TN)', 'Tolumide', ""N-(p-Tolylsulfonyl)-N'-butylcarbamide"", 'NCI-C01763', 'N-4-Methylbenzolsulfonyl-N-butylurea', 'Urea, 1-butyl-3-(p-tolylsulfonyl)-', 'D 860', 'Tolbutamidum [INN-Latin]', '1-butyl-3-(4-methylphenyl)sulfonylurea', '1-Butyl-3-(4-methylphenylsulfonyl)urea', 'Benzenesulfonamide, N-[(butylamino)carbonyl]-4-methyl-', 'Tolbutamida [INN-Spanish]', ""N-Butyl-N'-toluene-p-sulfonylurea"", 'CCRIS 592', 'N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide', 'N-4-(Methylbenzolsulfonyl)-n-butylurea', 'HSDB 3393', ""N-(p-Methylbenzenesulfonyl)-N'-butylurea"", 'UNII-982XCM1FOI', 'EINECS 200-594-3', '982XCM1FOI', 'MFCD00027169', 'NSC 23813', 'NSC-23813', 'U 2043', 'BRN 1984428', '3-butyl-1-(4-methylbenzenesulfonyl)urea', 'DTXSID8021359', 'CHEBI:27999', ""N-(Sulfonyl-p-methylbenzene)-N'-butylurea"", '3-butyl-1-[(4-methylbenzene)sulfonyl]urea', 'Benzenesulfonamide, N-((butylamino)carbonyl)-4-methyl-', 'NSC-87833', '1-BUTYL-3-(4-METHYLBENZENESULFONYL)UREA', 'CHEMBL782', 'N-((Butylamino)carbonyl)-4-methylbenzenesulfonamide', 'MLS000028399', 'DTXCID801359', 'Tolbutamide [USP:INN:BAN:JAN]', '4-11-00-00396 (Beilstein Handbook Reference)', 'CAS-64-77-7', 'toluran', 'NCGC00015999-10', 'SMR000058363', 'Tolbutamide form I^L^', 'Tolbutamidum (INN-Latin)', 'Tolbutamida (INN-Spanish)', 'TOLBUTAMIDE (MART.)', 'TOLBUTAMIDE [MART.]', 'TOLBUTAMIDE (USP-RS)', 'TOLBUTAMIDE [USP-RS]', 'TOLBUTAMIDE (EP MONOGRAPH)', 'Tolbutamide (USP:INN:BAN:JAN)', 'TOLBUTAMIDE [EP MONOGRAPH]', 'TOLBUTAMIDE (USP MONOGRAPH)', 'TOLBUTAMIDE [USP MONOGRAPH]', 'SR-01000003059', 'tolbutamide IL', 'tolbutamide III', 'Prestwick_471', 'Spectrum_000447', 'Tolbutamide form I^H^', 'Opera_ID_112', 'TOLBUTAMIDE [MI]', 'Prestwick0_000190', 'Prestwick1_000190', 'Prestwick2_000190', 'Prestwick3_000190', 'Spectrum2_001210', 'Spectrum3_000599', 'Spectrum4_000358', 'Spectrum5_001272', 'Lopac-T-0891', 'TOLBUTAMIDE [INN]', 'TOLBUTAMIDE [JAN]', ""N-n-Butyl-N''-tosylurea"", 'TOLBUTAMIDE [HSDB]', 'WLN: 4MVMSWR D1', 'T 0891', 'TOLBUTAMIDE [VANDF]', 'NCIOpen2_009592', 'BIDD:PXR0179', 'CBiol_001920', 'Lopac0_001154', 'SCHEMBL15918', 'BSPBio_000119', 'BSPBio_001507', 'BSPBio_002078', 'KBioGR_000227', 'KBioGR_000795', 'KBioGR_002275', 'KBioSS_000227', 'KBioSS_000927', 'KBioSS_002276', 'TOLBUTAMIDE [WHO-DD]', 'TOLBUTAMIDE [WHO-IP]', 'MLS001148399', 'MLS002152944', 'DivK1c_000341', 'SPECTRUM1500581', 'SPBio_001000', 'SPBio_002040', 'BPBio1_000131', 'GTPL6848', 'Tolbutamide (JP17/USP/INN)', 'Tolbutamide, analytical standard', 'HMS501B03', 'KBio1_000341', 'KBio2_000227', 'KBio2_000927', 'KBio2_002275', 'KBio2_002795', 'KBio2_003495', 'KBio2_004843', 'KBio2_005363', 'KBio2_006063', 'KBio2_007411', 'KBio3_000453', 'KBio3_000454', 'KBio3_001578', 'KBio3_002755', 'A10BB03', 'TOLBUTAMIDE [ORANGE BOOK]', 'V04CA01', 'cMAP_000008', 'NINDS_000341', 'Bio1_000206', 'Bio1_000695', 'Bio1_001184', 'Bio2_000227', 'Bio2_000707', 'HMS1361L09', 'HMS1568F21', 'HMS1791L09', 'HMS1989L09', 'HMS2089C17', 'HMS2092M21', 'HMS2095F21', 'HMS2232H16', 'HMS3259A08', 'HMS3263H09', 'HMS3402L09', 'HMS3651N03', 'HMS3712F21', 'Pharmakon1600-01500581', 'BCP09192', 'HY-B0401', 'NSC23813', 'TOLBUTAMIDUM [WHO-IP LATIN]', ""N-Butyl-N''-(p-tolylsulfonyl)urea"", 'Tox21_110279', 'Tox21_201612', 'Tox21_302795', 'Tox21_501154', 'BDBM50027886', 'CCG-39141', 'NSC757354', 'NSC813220', 's2443', '1-Butyl-3-(para-tolylsulfonyl)-urea', 'AKOS015894999', 'Tox21_110279_1', 'DB01124', 'LP01154', 'NC00543', 'NSC-757354', 'NSC-813220', 'SDCCGSBI-0051121.P004', 'Tolbutamide 1.0 mg/ml in Acetonitrile', 'IDI1_000341', 'IDI1_033977', ""N-(n-Butyl)-N'-p-toluene-sulfonylurea"", 'NCGC00015999-01', 'NCGC00015999-02', 'NCGC00015999-03', 'NCGC00015999-04', 'NCGC00015999-05', 'NCGC00015999-06', 'NCGC00015999-07', 'NCGC00015999-08', 'NCGC00015999-09', 'NCGC00015999-11', 'NCGC00015999-12', 'NCGC00015999-13', 'NCGC00015999-14', 'NCGC00015999-15', 'NCGC00015999-16', 'NCGC00015999-17', 'NCGC00015999-19', 'NCGC00015999-20', 'NCGC00015999-29', 'NCGC00022721-03', 'NCGC00022721-04', 'NCGC00022721-05', 'NCGC00022721-06', 'NCGC00022721-07', 'NCGC00022721-08', 'NCGC00022721-09', 'NCGC00022721-10', 'NCGC00256548-01', 'NCGC00259161-01', 'NCGC00261839-01', 'AC-12490', 'AS-14136', 'SY014891', ""N-(4-Methylphenylsulfonyl)-N''-butylurea"", ""N-Butyl-N''-(4-methylphenylsulfonyl)urea"", 'SBI-0051121.P003', 'AB00052110', 'EU-0101154', ""N-(P-TOLYLSULFONYL)N'-BUTYLCARBAMIDE"", 'NS00001371', 'SW196681-3', 'T3690', 'BIM-0051121.0001', 'C07148', 'D00380', 'D87667', 'EN300-124678', 'U-2043', 'AB00052110-16', 'AB00052110_17', 'AB00052110_18', ""N'-4-METHYLBENZENESULFONYL-N''-BUTYLUREA"", 'Tolbutamide, VETRANAL(TM), analytical standard', 'A834879', 'Q414275', 'SR-01000003059-2', 'SR-01000003059-4', 'SR-01000003059-7', 'W-104820', 'BRD-K85119730-001-06-5', 'BRD-K85119730-001-17-2', ""N'-butyl-N-(p-tolylsulfonyl)carbamimidate;Tolbutamide"", 'Z44591715', 'Tolbutamide, European Pharmacopoeia (EP) Reference Standard', '1-(([(Butylamino)carbonyl]amino)sulfonyl)-4-methylbenzene #', 'Tolbutamide, United States Pharmacopeia (USP) Reference Standard', 'DB-054728', 'FT-0603265', 'tolbutamide', 'Tolbutamide', '64-77-7']"	270.103813	1.6203	both	mcebio	pluskal_mce_1D1_G10_id
FMFIFGLHVOZDEL-UHFFFAOYSA-N	FMFIFGLHVOZDEL	COc1c(OC)cc2c(=O)n(CCCN3CCOCC3)c3c(C(=O)c4cc5c(cc4-3)OCO5)c2c1	COc1c(OC)cc2c(=O)n(CCCN3CCOCC3)c3c(C(=O)c4cc5c(cc4-3)OCO5)c2c1	INDOTECAN	"['INDOTECAN', '915303-09-2', 'NSC-724998', 'Indotecan(LMP400)', 'BTA69L5M8D', ""2,3-dimethoxy-6-(3-morpholinopropyl)-5H-[1,3]dioxolo[4',5':5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione"", 'LMP-400', 'UNII-BTA69L5M8D', 'LMP400', 'NSC724998', 'CHEMBL216462', 'SCHEMBL7712572', 'DTXSID90238613', 'BCP34018', 'EX-A3020', 'Indotecan hydrochloride (LMP-400)', 'ZB1545', 'AKOS040741879', 'SB16793', 'AC-35734', 'HY-18351', 'MS-28890', 'CS-0007476', 'LMP400; LMP-400; LMP 400', 'G14278', 'Q27274872', '15,16-dimethoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione', '15,16-dimethoxy-20-[3-(morpholin-4-yl)propyl]-5,7-dioxa-20-azapentacyclo[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]icosa-1(12),2(10),3,8,13,15,17-heptaene-11,19-dione', '3-[(Morpholine)-1-propyl]-5,3-dimethoxy-8,9-meth ylenedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline', ""5H-(1,3)DIOXOLO(4',5':5,6)INDENO(1,2-C)ISOQUINOLINE-5,12(6H)-DIONE, 2,3-DIMETHOXY-6-(3-(4-MORPHOLINYL)PROPYL)-"", 'NSC-724998LMP-400', 'Indotecan (LMP400)', 'LMP-400; NSC-724998', 'INDOTECAN', 'Indotecan', '915303-09-2']"	478.174001	0.8134900000000009	missing	mcebio	pluskal_mce_1D1_G10_id
AKJBLKUZXRMECW-UHFFFAOYSA-N	AKJBLKUZXRMECW	Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1	Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1	CCT241736	['CCT241736', '1402709-93-6', 'CCT-241736', 'ZE94SP78UG', '6-Chloro-7-(4-(4-chlorobenzyl)piperazin-1-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine', 'CHEMBL2207503', '6-chloro-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine', '3H-Imidazo[4,5-b]pyridine, 6-chloro-7-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-2-(1,3-dimethyl-1H-pyrazol-4-yl)-', '3H-Imidazo(4,5-b)pyridine, 6-chloro-7-(4-((4-chlorophenyl)methyl)-1-piperazinyl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-', '6-Chloro-7-(4-(4-chlorobenzyl)piperazin-1-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridine', 'UNII-ZE94SP78UG', 'SCHEMBL17092840', 'AKJBLKUZXRMECW-UHFFFAOYSA-N', 'BDBM247371', 'BCP29563', 'CGC70993', 'EX-A1838', 'BDBM50401421', 'EP0042', 'MFCD25977004', 'AKOS037515587', 'CCT241736?', 'EP-0042', 'AC-36199', 'HY-18161', 'MS-28315', 'SY278823', 'CCT 241736 pound>>CCT-241736', 'CS-0007372', 'G14270', 'US9447092, 1', '1-[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-4-[(4-chlorophenyl)methyl]piperazine', '1-[6-chloro-2-(1,3-dimethylpyrazol-4-yl)imidazo[4,5-b]pyridin-7-yl]-4-[(4-chlorophenyl)methyl]piperazine', '6-Chloro-7-[4-(4-chlorobenzyl)-1-piperazinyl]-2-(1,3-dimethyl-4-pyrazolyl)-3H-imidazo[4,5-b]pyridine', '2-(1,3-Dimethyl-1H-pyrazole-4-yl)-6-chloro-7-[4-(4-chlorobenzyl)piperazine-1-yl]-3H-imidazo[4,5-b]pyridine', 'CCT241736', 'CCT241736', '1402709-93-6']	455.139199	2.997350000000001	both	mcebio	pluskal_mce_1D1_G10_id
QJMCKEPOKRERLN-UHFFFAOYSA-N	QJMCKEPOKRERLN	O=C(NO)c1cc(O)c(O)cc1	O=C(NO)c1cc(O)c(O)cc1	Didox	['Didox', '69839-83-4', 'N,3,4-Trihydroxybenzamide', '3,4-Dihydroxybenzohydroxamic acid', 'NSC-324360', 'Benzamide, N,3,4-trihydroxy-', 'DIDO', '3,4-Dihydroxyphenylhydroxamic acid', 'N-3,4-Tridhydroxybenzamide', '3,4,N-Trihydroxy-benzamide', 'L106XFV0RQ', 'NSC324360', 'VF 147', 'NSC 324360', 'CCRIS 7909', 'UNII-L106XFV0RQ', 'BRN 2096682', 'Benzamide,3,4-trihydroxy-', 'SCHEMBL171446', 'CHEMBL367788', 'Didox, >=98% (HPLC)', 'SCHEMBL18346609', 'SCHEMBL18732059', 'EX-A8014G', 'DTXSID90220134', 'CHEBI:184074', 'QJMCKEPOKRERLN-UHFFFAOYSA-N', 'BCP16846', 'N-3,4-TRIDHYDROXY-BENZAMIDE', 'AKOS006278180', 'CS-5292', 'DB12948', '3,4-dihydroxybenzenecarbohydroxamic acid', 'AS-55818', 'HY-19387', 'NCI60_002815', 'NS00069498', 'C76222', 'A937090', 'Q27282568', 'DB-125554', 'EC-000.2085', 'Didox', 'Didox', '69839-83-4']	169.037508	-0.7627300000000001	negative	mcebio	pluskal_mce_1D1_G10_id
WDBNGXLHMZSUEI-UHFFFAOYSA-N	WDBNGXLHMZSUEI	COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1	COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1	MK-4074	"['MK-4074', '1039758-22-9', ""5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid"", 'CHEMBL4557289', 'SCHEMBL308680', 'WDBNGXLHMZSUEI-UHFFFAOYSA-N', 'BDBM50511117', 'AKOS040733752', 'MS-30245', 'HY-107709', 'CS-0029249', 'G16236', ""5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidin]-6-yl]pyridine-3-carboxylic acid"", ""5-{1'-[(1-cyclopropyl-4-methoxy-3-methyl-1h-indol-6-yl)carbonyl]-4-oxo-spiro[chroman-2,4'-piperidin]-6-yl}nicotinic acid"", 'MK-4074', 'MK-4074', '1039758-22-9']"	565.221286	3.741520000000002	both	mcebio	pluskal_mce_1D1_G11_id
NVZGJSVPOOILDI-UHFFFAOYSA-N	NVZGJSVPOOILDI	CN1CCCC1CCSc1ccc(O)cc1	CN1CCCC1CCSc1ccc(O)cc1	SIB-1553A	['SIB-1553A', 'CHEMBL47850', '4-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]phenol', 'SIB 1553A', '2-[2-(4-Hydroxyphenyl)thioethyl]-1-methylpyrrolidine', 'TF4A9P6T8R', '4-(2-(1-METHYLPYRROLIDIN-2-YL)ETHYLSULFANYL)PHENOL', 'SIB-1553', '4-((2-(1-methyl-2-pyrrolidinyl)ethyl)thio)phenol hydrochloride', 'SCHEMBL194099', 'DTXSID70940803', 'CHEBI:125446', 'NVZGJSVPOOILDI-UHFFFAOYSA-N', 'BDBM50077117', 'Q7390266', 'BRD-A79052425-001-01-9', '4-[2-(1-Methyl-pyrrolidin-2-yl)-ethylsulfanyl]-phenol', '4-{[2-(1-Methylpyrrolidin-2-yl)ethyl]sulfanyl}phenol', 'Z1462060728', 'PHENOL, 4-((2-(1-METHYL-2-PYRROLIDINYL)ETHYL)THIO)-', '191611-89-9', 'SIB-1553A', 'SIB-1553A', '191611-89-9']	237.118735	2.39818	positive	mcebio	pluskal_mce_1D1_G11_id
MRKKUGDWODATMF-SECBINFHSA-N	MRKKUGDWODATMF	CCCCC(CO)Nc1nc(NC)ncc1OC	CCCC[C@H](CO)Nc1nc(NC)ncc1OC	Interferon receptor agonist	['Interferon receptor agonist', '2215120-36-6', 'Interferon receptor inducer-1', '(R)-2-((5-Methoxy-2-(methylamino)pyrimidin-4-yl)amino)hexan-1-ol', '(2R)-2-[[5-methoxy-2-(methylamino)pyrimidin-4-yl]amino]hexan-1-ol', '(2R)-2-{[5-methoxy-2-(methylamino)pyrimidin-4-yl]amino}hexan-1-ol', 'starbld0000709', 'SCHEMBL20025838', 'BCP30044', 'EX-A4451', 'AKOS040740818', 'MS-23586', 'HY-112189', 'CS-0043641', 'E74880', 'Interferon receptor agonist', 'Interferon receptor inducer-1', '2215120-36-6']	254.174276	0.2662699999999995	positive	mcebio	pluskal_mce_1D1_G11_id
KBASUIDPDITQHT-UHFFFAOYSA-N	KBASUIDPDITQHT	C=C(CC(=O)OCCCCCCCC)C(=O)O	C=C(CC(=O)OCCCCCCCC)C(=O)O	4-Octyl Itaconate	['4-Octyl Itaconate', '3133-16-2', '2-Methylene-4-(octyloxy)-4-oxobutanoic acid', '2-methylidene-4-(octyloxy)-4-oxobutanoic acid', 'Itaconic acid 4-octyl ester', '4-OctylItaconate', 'SCHEMBL3681702', 'CHEMBL5219743', 'BCP31060', 'MFCD31706409', 's5929', 'AKOS037515607', '2-Methylene-4-octoxy-4-oxo-butanoic acid', '2-methylidene-4-octoxy-4-oxobutanoic acid', 'HY-112675', 'CS-0062483', 'D70050', 'Monooctyl Itaconate ;4 Octyl Itaconate; 4-Octyl-Itaconate', '2-Methylenebutanedioic acid 4-octyl ester', '4-Octyl Itaconate', '4-Octyl Itaconate', '3133-16-2']	242.151809	2.921000000000001	negative	mcebio	pluskal_mce_1D1_G11_id
KNVJMHHAXCPZHF-JTQLQIEISA-N	KNVJMHHAXCPZHF	CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(OC(C)C(F)(F)F)c2)c1=O	CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(O[C@@H](C)C(F)(F)F)c2)c1=O	BAY-2402234	['BAY-2402234', '2225819-06-5', 'Orludodstat', 'Orludodstat(inn)', '(S)-N-(2-Chloro-6-fluorophenyl)-4-(4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-5-fluoro-2-((1,1,1-trifluoropropan-2-yl)oxy)benzamide', 'N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide', 'BAY2402234', 'X8GF945GMK', 'BAY 2402234 [WHO-DD]', 'BAY 2402234', 'Benzamide, N-(2-chloro-6-fluorophenyl)-4-(4-ethyl-4,5-dihydro-3-(hydroxymethyl)-5-oxo-1H-1,2,4-triazol-1-yl)-5-fluoro-2-((1S)-2,2,2-trifluoro-1-methylethoxy)-', 'N-(2-Chloro-6-fluorophenyl)-4-(4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-5-fluoro-2-(((2S)-1,1,1-trifluoropropan-2-yl)oxy)benzamide', 'N-(2-Chloro-6-fluorophenyl)-4-(4-ethyl-4,5-dihydro-3-(hydroxymethyl)-5-oxo-1H-1,2,4-triazol-1-yl)-5-fluoro-2-((1S)-2,2,2-trifluoro-1-methylethoxy)benzamide', 'N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide', 'UNII-X8GF945GMK', 'C21H18ClF5N4O4', 'CHEMBL5077508', 'SCHEMBL20108031', 'GTPL11897', 'KNVJMHHAXCPZHF-JTQLQIEISA-N', 'BDBM470454', 'EX-A3525', 'MFCD31692414', 'NSC809973', 's8847', 'US10815215, Example 121', 'AKOS040741291', 'NSC-809973', 'AC-35677', 'MS-29662', 'HY-112645', 'CS-0058850', 'D80981', 'A934829', 'JJE', 'N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide', 'BAY-2402234', 'BAY-2402234', '2225819-06-5']	520.093674	3.817140000000003	both	mcebio	pluskal_mce_1D1_G11_id
SSDRNUPMYCFXGM-ZZHSESOFSA-N	SSDRNUPMYCFXGM	Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1	Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1	Valemetostat	['Valemetostat', '1809336-39-7', 'Valemetostat [INN]', 'EZH1/2 inhibitor DS-3201', '60RD0234VE', 'DS-3201', 'UNII-60RD0234VE', '(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide', 'DS-3201b', 'DS3201', 'Ezharmia', 'Valemetostat?', 'Valemetostat 2HCl', 'Valemetostat (DS-3201)', 'VALEMETOSTAT [WHO-DD]', 'CHEMBL4597193', 'SCHEMBL18393626', 'SCHEMBL18393627', 'SCHEMBL18639210', '(R)-OR-S2', 'GTPL12282', 'EX-A3423', 'NSC813381', 's8926', 'AKOS040740515', 'DS-3201DS-3201', 'NSC-813381', 'AC-36896', 'MS-29068', 'HY-109108', 'CS-0039740', 'D11551', 'A934550', '(2R)-7-chloro-2-[trans-4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide', '(R)-7-chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4R)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide', '1809336-93-3', 'Valemetostat (tosylate)', 'Valemetostat tosylate', 'Valemetostat tosylayte', 'DS-3201 tosylate', 'VALEMETOSTAT TOSILATE', '6N79I7X5II', '1809336-93-3 (tosylate)', 'Valemetostat tosilate (JAN)', 'VALEMETOSTAT TOSILATE [JAN]', '(2R)-7-chloro-2-[trans-4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide tosylate', '(R)-7-Chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4R)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide 4-methylbenzenesulfonate', 'UNII-6N79I7X5II', 'CHEMBL4594405', 'SCHEMBL18393873', 'Valemetostat tosilate [WHO-DD]', 'GLXC-26573', 'HY-109108A', 'MS-31014', 'CS-0101884', 'D11662', '(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;4-methylbenzenesulfonic acid', '(R)-7-Chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4R)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide4-methylbenzenesulfonate', 'DS-3201 (tosylate)', 'Valemetostat', 'Valemetostat (tosylate)', '1809336-93-3']	487.223784	4.192880000000003	positive	mcebio	pluskal_mce_1D1_G11_id
SZPBAPFUXAADQV-UHFFFAOYSA-N	SZPBAPFUXAADQV	NC(=O)c1ncc[nH]c1=O	NC(=O)c1ncc[nH]c1=O	3-Hydroxypyrazine-2-carboxamide	['3-Hydroxypyrazine-2-carboxamide', '55321-99-8', 'T-1105', '2-oxo-1H-pyrazine-3-carboxamide', '3-Oxo-3,4-dihydropyrazine-2-carboxamide', 'Pyrazinecarboxamide, 3,4-dihydro-3-oxo-', '3-Hydroxy-2-pyrazinecarboxamide', '3,4-Dihydro-3-oxo-2-pyrazinecarboxamide', 'Pyrazine-2-carboxamide, 3-hydroxy-', 'NSC163503', '3-HYDROXYPYRAZINE-2-CARBOXAMINE', '5R3A375F7A', 'MFCD00233977', 'NSC-163503', '2-Pyrazinecarboxamide, 3,4-dihydro-3-oxo-', 'UNII-5R3A375F7A', 'SCHEMBL1338425', 'CHEMBL4167765', '3-hydroxy-pyrazine-2-carboxamide', 'DTXSID10203888', '2-Pyrazinecarboxamide, 3-hydroxy-', '3-Hydroxy-2-pyrazinecarboxamide #', 'BCP03021', 'AKOS005166970', 'AKOS015950901', 'CS-W016480', 'HY-W015764', 'NSC 163503', 'AC-25579', 'SY017450', 'DB-000194', 'AM20070364', 'H1485', 'EN300-114097', 'T 1105', 'A846786', 'Q-103306', 'Z1201619905', 'FT-0686914', '3-Hydroxypyrazine-2-carboxamide', 'T-1105', '55321-99-8']	139.038176	-0.2860200000000001	missing	mcebio	pluskal_mce_1D1_G11_id
NLOAQXKIIGTTRE-JSWHPQHOSA-N	NLOAQXKIIGTTRE	CC(=O)OC(CC(C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1)C1OC1(C)C	CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C	Alisol B 23-acetate	['Alisol B 23-acetate', '26575-95-1', 'Alisol B (23-acetate)', 'Alisol B acetate', '23-O-Acetylalisol B', '[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate', 'CHEMBL4535717', '23-acetylalisol B', 'Alisol B monoacetate', 'Dammar-13(17)-en-3-one, 23-(acetyloxy)-24,25-epoxy-11-hydroxy-, (8alpha,9beta,11beta,14beta,23S,24R)-', '72Y3NE3ZV8', '(1S,3R)-1-((R)-3,3-DIMETHYLOXIRAN-2-YL)-3-((5R,8S,9S,10S,11S,14R)-11-HYDROXY-4,4,8,10,14-PENTAMETHYL-3-OXO-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)BUTYL', '(1S,3R)-1-((R)-3,3-dimethyloxiran-2-yl)-3-((5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl', '1-(3,3-DIMETHYLOXIRAN-2-YL)-3-((8S,9S,10S,14R)-11-HYDROXY-4,4,8,10,14-PENTAMETHYL-3-OXO-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)BUTYL ACETATE', '23-ACETATE ALISOL B', '23-acetate', 'Alisol  B Acetate', '23-Acetylalismol B;23-O-Acetylalisol B;Alisol B monoacetate', 'CHEBI:184020', 'NLOAQXKIIGTTRE-JSWHPQHOSA-N', 'HY-N0805', 'BDBM50528888', 'Alisol B acetate, >=98% (HPLC)', 'AKOS030526758', 'CS-3646', 'AS-74255', 'Q63398016', '(1S,3R)-3-[(3aR,3bS,5aR,9aS,9bS,10S)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetate', '(8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,23S,24R)-23-(ACETYLOXY)-24,25-EPOXY-11-HYDROXYDAMMAR-13(17)-EN-3-ONE', '(8alpha,9beta,11beta,14beta,23S,24R)-23-(ACETYLOXY)-24,25-EPOXY-11-HYDROXYDAMMAR-13(17)-EN-3-ONE', '8.ALPHA.,9.BETA.,14.BETA.-DAMMAR-13(17)-EN-3-ONE, 24,25-EPOXY-11.BETA.,23-DIHYDROXY-, 23-ACETATE, (23S,24R)-', 'DAMMAR-13(17)-EN-3-ONE, 23-(ACETYLOXY)-24,25-EPOXY-11-HYDROXY-, (8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,23S,24R)-', '19865-76-0', '23-Acetylalismol B', '23-Acetylalismol B; 23-O-Acetylalisol B; Alisol B monoacetate', 'Alisol B 23-acetate', 'Alisol B 23-acetate', '26575-95-1']	514.365825	6.410900000000008	both	mcebio	pluskal_mce_1D1_G11_id
HSTZMXCBWJGKHG-CUYWLFDKSA-N	HSTZMXCBWJGKHG	OCC1OC(Oc2cc(C=Cc3ccc(O)cc3)cc(O)c2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Piceid	"['Piceid', '27208-80-6', '65914-17-2', 'Trans-Piceid', '3,4,5-Trihydroxystilbene-3-beta-monoglucoside', '3,4,5-Tsg', 'Resveratrol 3-beta-mono-D-glucoside', '(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-(4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Resveratrol 3-O-beta-glucopyranoside', 'resveratrol 3-O-beta-D-glucoside', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'UNII-XM261C37CQ', 'CHEBI:8198', 'XM261C37CQ', '(E/Z)-Piceid', ""3,4'-5-Trihydroxystilbene-3-beta-D-glucopyranoside"", 'trans-resveratrol 3-beta-glucoside', 'trans-resveratrol 3-beta-D-glucoside', 'trans-resveratrol 3-O-beta-D-glucoside', 'MLS001424114', '(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-((E)-4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', ""3,4',5-trihydroxystilbene-3-beta-D-glucoside"", '3-Hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl-beta-D-glucoside', 'resveratrol-3-O-b-mono-D-glucoside', ""3,5,4'-Trihydroxystilbene 3-glucoside"", 'SMR000466371', 'b-D-Glucopyranoside,3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl', ""5,4'-dihydroxystilbene-3-O-beta-D-glucopyranoside"", 'beta-D-Glucopyranoside, 3-hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl', 'beta-D-Glucopyranoside, 3-hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl-, (E)-', 'Resveratrol 3-Glucoside', '5-Tsg', 'resveratrol-3-O-glucoside', 'DTXSID20897454', 'MFCD00210592', '3-hydroxy-5-((E)-2-(4-hydroxyphenyl)ethenyl)phenyl beta-D-glucopyranoside', '3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside', 'E/Z-Polydatin', 'E/Z-Piceid', '(E)-Piceid', '5-Trihydroxystilbene-3-beta-monoglucoside', ""5,4'-dihydroxystilbene-3-O-beta-D-Glcp"", 'Sooryehan Pure-Whitening', 'Resveratrol 3-O-glucoside', 'Resveratrol 5-O-glucoside', 'SCHEMBL41411', 'MLS000759499', 'trans-Resveratrol 3-glucoside', 'CHEMBL142652', 'Resveratrol 3-beta-D-glucoside', 'Sooryehan Pure-Whitening Essence', 'trans-Resveratrol 3-O-glucoside', 'BDBM60919', 'CHEBI:94610', 'cid_5281718', 'HSTZMXCBWJGKHG-CUYWLFDKSA-N', 'DTXCID101326795', 'DTXSID001030555', 'HMS2051A20', 'HY-N0120', 'b-D-Glucopyranoside, 3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl', 'LMPK13090012', 's2390', 'AKOS015961013', 'CCG-100895', 'DB11263', 'KS-5384', 'NC00145', 'Resveratrol 3-.beta.-mono-d-glucoside', 'Sooryehan Pure Whitening Spot Treatment', 'NCGC00246971-01', 'NCGC00246971-04', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', 'AS-13910', 'trans-resveratrol 3-beta-d-glucopyranoside', '1ST157306', 'CS-0007830', 'NS00069817', 'AB00639953-07', 'EN300-7416763', ""3,4',5-Trihydroxystilbene-3-b-D-glucopyranoside"", 'A818955', 'Q-100342', 'Q3902665', 'RESVERATROL 3-.BETA.-MONO-D-GLUCOSIDE [MI]', 'trans Resveratrol 3-O-beta-D-glucopyranoside, 98%', 'W-203441', ""3,4',5-TRIHYDROXYSTILBENE-3-BETA-MONOGLUCOSIDE"", ""3,4'-5-Trihydroxystilbene-3-beta-D-glucopyranoside, 97%"", ""3,4'-5-TRIHYDROXYSTILBENE-3-.BETA.-D-GLUCOPYRANOSIDE"", '3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl-beta-D-glucopyranoside', '3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside', 'GLUCOPYRANOSIDE, 3-HYDROXY-5-(P-HYDROXYSTYRYL)PHENYL, .BETA.-D-', 'GLUCOPYRANOSIDE, 3-HYDROXY-5-(P-HYDROXYSTYRYL)PHENYL, beta-D-', '.BETA.-D-GLUCOPYRANOSIDE, 3-HYDROXY-5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)PHENYL', '.BETA.-D-GLUCOPYRANOSIDE, 3-HYDROXY-5-(2-(4-HYDROXYPHENYL)ETHENYL)PHENYL', '5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)-1,3-BENZENEDIOL-3-.BETA.-MONO-D-GLUCOSIDE', '5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)-1,3-BENZENEDIOL-3-beta-MONO-D-GLUCOSIDE', 'beta-D-GLUCOPYRANOSIDE, 3-HYDROXY-5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)PHENYL', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol', "".beta.-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl3,5,4'-Trihydroxystilbene 3-glucoside"", 'Polydatin', 'Piceid', 'Polydatin', '27208-80-6']"	390.131468	-1.0497500000000004	negative	mcebio	pluskal_mce_1D1_G11_id
NQWVSMVXKMHKTF-JKSUJKDBSA-N	NQWVSMVXKMHKTF	COc1c(O)ccc(CC2C(=O)OCC2Cc2cc(OC)c(OC)cc2)c1	COc1c(O)ccc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(OC)cc2)c1	Arctigenin	['Arctigenin', '(-)-Arctigenin', '7770-78-7', '(+/-)-Arctigenin', 'Arctigenin, (+/-)-', 'UNII-U76MR9VS6M', 'U76MR9VS6M', 'Arctigenin, trans-((+/-)-', 'C21H24O6', '(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one', '2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R-trans)-', 'CHEBI:79', 'ARCTIGENIN, (-)-', '(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one', '2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-', 'ARCTIGENIN, TRANS-(-)-', '2FD8L150E7', '144901-91-7', '(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone', '2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-rel-', '2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, trans-', '(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3- [(4-hydroxy-3-methoxyphenyl)methyl]-2-tetrahydrofuranone', 'Arctigenen', 'UNII-2FD8L150E7', 'Arctigenin?', 'MFCD00870597', '2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-', 'Tocris-1777', 'ARCTIGENIN [INCI]', 'SCHEMBL381820', 'CHEMBL435734', 'MEGxp0_001799', 'ACon1_000416', 'DTXSID60998919', 'HMS3268E18', 'HMS3412H04', 'HMS3676H04', 'HY-N0035', 'BDBM50375656', 'HB0119', 's3897', 'STL565840', 'AKOS015897121', 'CCG-268327', 'NCGC00025291-01', 'NCGC00025291-02', 'NCGC00025291-03', 'NCGC00025291-04', 'AC-33952', 'AS-56162', '(-)-Arctigenin, >=95% (LC/MS-ELSD)', 'NS00123849', 'A865172', 'SR-01000597504', 'Q-100825', 'Q4787603', 'SR-01000597504-1', 'BRD-K53523901-001-01-0', '(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one', '(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one', '(3R,4R)-4-[(3,4-DIMETHOXYPHENYL)METHYL]DIHYDRO-3-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-2(3H)-FURANONE;2(3H)-FURANONE,4-[(3,4-DIMETHOXYPHENYL)METHYL]DIHYDRO-3-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-,(3R,4R);(-)-ARCTIGENIN;ARCTIGENIN;ARCTIGENIN(P)', '(3R-trans)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy- 3-methoxyphenyl)methyl]-4,5-dihydrofuran-2(3H)-one', '4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-(3R,4R)-2(3H)-Furanone', '4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-(3R-trans)-2(3H)-Furanone', 'EQC', 'Arctigenin', 'Arctigenin', '7770-78-7']	372.157288	1.03334	positive	mcebio	pluskal_mce_1D1_G11_id
PXOYOCNNSUAQNS-AGNJHWRGSA-N	PXOYOCNNSUAQNS	C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12	C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12	Alantolactone	['Alantolactone', 'helenine', '546-43-0', 'helenin', 'Eupatal', 'Alant camphor', 'Inula camphor', 'Elecampane camphor', 'CHEBI:2540', 'AI3-31147', 'NSC93131', 'M7GSN5Q1M6', 'CHEMBL136356', 'NSC-93131', '(3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylene-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one', '(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one', 'NSC 93131', 'Alantic anhydride', '(+)-Alantolactone', 'Naphtho[2,3-b]furan-2(3H)-one,3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-,(3aR,5S,8aR,9aR)-', 'EINECS 208-899-3', 'UNII-M7GSN5Q1M6', 'NSC 302289', 'Alantcamphor', 'Spectrum_000297', '(+)-Alantolactone; Alant camphor; Inula camphor', 'Spectrum2_000297', 'Spectrum3_001358', 'Spectrum4_001772', 'Spectrum5_000383', 'ALANTOLACTONE [MI]', 'Epitope ID:119691', 'BSPBio_003175', 'KBioGR_002284', 'KBioSS_000777', 'SPECTRUM310010', 'SCHEMBL155169', 'SPBio_000234', 'KBio2_000777', 'KBio2_003345', 'KBio2_005913', 'KBio3_002395', 'DTXSID90877864', 'Alantolactone, >=98% (HPLC)', '(3aR,5S,8aR,9aR)-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one', 'HY-N0038', 'BDBM50096873', 'CCG-39639', 's8318', '4alphaH-Eudesma-5,11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone', 'AKOS015906135', 'CS-3595', 'LMPR0103190013', 'SDCCGMLS-0066583.P001', 'NCGC00178225-01', 'NCGC00178225-02', 'NCGC00178225-05', '(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one', '(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one', '(3AR-(3aalpha,5beta,8abeta,9aalpha))-3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho(2,3-b)furan-2(3H)-one', 'AC-31414', 'BS-17042', 'Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3a alpha,5beta,8a beta,9a alpha))-', 'NCI60_042073', 'C09289', 'Q21099633', '4.alpha.H-Eudesma-5, 8.beta.-hydroxy-, .gamma.-lactone', '8.BETA.-HYDROXY-4.ALPHA.H-EUDESM-5-EN-12-OIC ACID .GAMMA.-LACTONE', '[3aR-(3a alpha,5 beta,8a beta,9a alpha)]-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one', 'Naphtho[2, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, [3aR-(3a.alpha.,5.beta.,8a.beta.,9a.alpha.)]-', 'Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)-', 'MFCD00274568', 'Alantolactone', 'Alantolactone', '546-43-0']	232.14633	3.2406000000000024	missing	mcebio	pluskal_mce_1D1_G12_id
MBNGWHIJMBWFHU-UHFFFAOYSA-N	MBNGWHIJMBWFHU	COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	Diosmetin	"['Diosmetin', '520-34-3', ""Luteolin 4'-methyl ether"", '5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one', ""4'-Methylluteolin"", 'Salinigricoflavonol', 'Diosmetine', 'Pillon', ""3',5,7-trihydroxy-4'-methoxyflavone"", 'Luteolin 4-methyl ether', ""5,7,3'-Trihydroxy-4'-methoxyflavone"", '5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one', 'UNII-TWZ37241OT', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-', '5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone', 'DIOSMETOL', 'CHEBI:4630', 'TWZ37241OT', '5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one', 'HSDB 8101', 'EINECS 208-291-8', 'MFCD00017425', ""Flavone, 3',5,7-trihydroxy-4'-methoxy-"", ""LUTEOLIN-4'-METHYL ETHER"", 'DTXSID80199966', ""CYANIDENON-4'-METHYL ETHER 1479"", 'SR-05000002196', '5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one (Diosmetin)', ""3',5,7-trihydroxy-4'-methoxy flavone"", 'Spectrum_001505', 'SpecPlus_000435', 'DIOSMETIN [MI]', 'DIOSMETIN [INCI]', 'Spectrum2_001638', 'Spectrum3_000987', 'Spectrum4_001113', 'Spectrum5_001707', 'DIOSMETIN [WHO-DD]', 'BSPBio_002653', 'KBioGR_001586', 'KBioSS_001985', 'MLS006011843', 'CHEMBL90568', 'Diosmetin, analytical standard', 'DivK1c_006531', 'SCHEMBL289337', 'SPBio_001735', 'BDBM23414', 'KBio1_001475', 'KBio2_001985', 'KBio2_004553', 'KBio2_007121', 'KBio3_001873', 'DTXCID40122457', 'MBNGWHIJMBWFHU-UHFFFAOYSA-N', '5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chromen-4-one', 'HMS3656G13', 'BCP28283', 'HY-N0125', 'CCG-38758', 'Diosmetin (Luteolin 4-methyl ether)', 'LMPK12110824', 's2380', 'AKOS005720974', 'CS-5455', 'DB11259', 'SDCCGMLS-0066783.P001', 'NCGC00163540-01', 'NCGC00163540-02', 'NCGC00163540-03', 'NCGC00178549-01', 'AC-34868', 'BS-17174', 'SMR002044787', 'SY066981', 'D4441', 'FT-0603442', 'FT-0667618', 'NS00014641', 'SW219332-1', 'Whoo Gongjinhyang Seol Whitening Jin Essence', 'ISAKNOX X202 WHITENING SECRET ESSENCE', 'C10038', 'A828902', 'A871094', 'ISA KNOX WXII PLUS WHITENING REVOLUTION SERUM', 'Q1649664', 'SR-05000002196-2', 'SR-05000002196-3', 'BRD-K26862302-001-02-9', 'BRD-K26862302-001-03-7', '2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one', '5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-benzopyran-4-one', 'J8D', 'BBL027839', 'STL146390', 'DB-050154', 'Diosmetin', 'Diosmetin', '520-34-3']"	300.063388	0.8272099999999998	negative	mcebio	pluskal_mce_1D1_G12_id
FNMHEHXNBNCPCI-QEOJJFGVSA-N	FNMHEHXNBNCPCI	CC1OC(OC2C(O)C(COC(=O)C=Cc3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](COC(=O)/C=C/c3cc(O)c(O)cc3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	Isoacteoside	"['Isoacteoside', '61303-13-7', 'isoverbascoside', 'Isoacetoside', 'UNII-588LJK42AP', '588LJK42AP', 'NSC-729649', '[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', 'NSC 729649', '((2R,3R,4S,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-3,5-dihydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)acrylate', 'beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 6-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-', 'iso-acteoside', 'Acteoside isomer', 'Verbascoside,(S)', '[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', 'CHEMBL504873', 'CHEBI:192072', 'FNMHEHXNBNCPCI-QEOJJFGVSA-N', 'DTXSID501317837', 'HY-N0022', 'BDBM50386896', 'MFCD06798947', 'NSC729649', 's9128', 'AKOS037514697', 'CCG-270268', 'MS-30813', '1ST167466', 'NS00094507', 'Q-100709', 'Q27261572', '(E)-((2R,3R,4S,5R,6R)-6-(3,4-dihydroxyphenethoxy)-3,5-dihydroxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yl)methyl 3-(3,4-dihydroxyphenyl)acrylate', '.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 3-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 6-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE)', '.beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-', ""2-(3',4'-dihydroxyphenyl)ethyl 6-O-caffeoyl-3-O-(alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside"", 'beta-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 3-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-, 6-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE)', '1-O-[2-(3,4-Dihydroxyphenyl)ethyl]-3-O-(3alpha,4alpha,5beta-trihydroxy-6alpha-methyltetrahydro-2H-pyran-2beta-yl)-6-O-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-D-glucopyranose', 'Isoacteoside', 'Isoacteoside', '61303-13-7']"	624.20542	-2.9749599999999954	both	mcebio	pluskal_mce_1D1_G12_id
HDDSHPAODJUKPD-UHFFFAOYSA-N	HDDSHPAODJUKPD	COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1	COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1	fenbendazole	['fenbendazole', '43210-67-9', 'Panacur', 'Fenbendazol', 'Phenbendasol', 'Fenbendazolum', 'Hoe 881v', 'Safe-Guard', 'Methyl 5-(phenylthio)-2-benzimidazolecarbamate', 'Safe-quard', 'Panacur aquasol', 'HOE-881v', '2-(Methoxycarbonylamino)-5-(phenylthio)benzimidazole', 'Fenbendazole (Panacur)', 'CCRIS 7309', 'methyl (6-(phenylthio)-1H-benzo[d]imidazol-2-yl)carbamate', 'Fenbendazol [INN-Spanish]', 'Fenbendazolum [INN-Latin]', 'EINECS 256-145-7', 'methyl [5-(phenylsulfanyl)-1H-benzimidazol-2-yl]carbamate', 'methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate', 'NSC-757824', 'UNII-621BVT9M36', 'Fenbendazole for veterinary use', 'HOE-881Y', 'DTXSID0040672', 'methyl N-[5-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'CHEBI:77092', 'Carbamic acid, (5-(phenylthio)-1H-benzimidazol-2-yl)-, methyl ester', 'Methyl (5-(phenylthio)-1H-benzimidazol-2-yl)carbamate', '621BVT9M36', '5-(phenylthio)-2-benzimidazolecarbamic acid methyl ester', 'Fenbendazole (USP/INN)', '2-Benzimidazolecarbamic acid, 5-(phenylthio)-, methyl ester', 'MFCD00144301', 'Carbamic acid, [5-(phenylthio)-1H-benzimidazol-2-yl]-, methyl ester', 'Carbamic acid, N-[6-(phenylthio)-1H-benzimidazol-2-yl]-, methyl ester', 'CHEMBL37161', 'MLS000069723', 'DTXCID8020672', '[5-(Phenylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'HOE 881', 'N-[6-(phenylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'Fenbendazole [USAN:USP:INN:BAN]', 'methyl [5-(phenylthio)-1H-benzimidazol-2-yl]carbamate', 'NSC 757824', 'NCGC00016855-01', 'SMR000058217', 'CAS-43210-67-9', 'Fenbendazol (INN-Spanish)', 'Fenbendazolum (INN-Latin)', 'Methyl [5-(Phenylthio)benzimidazol-2-yl]carbamate', 'FENBENDAZOLE (USP-RS)', 'FENBENDAZOLE [USP-RS]', 'methyl 5-(phenylthio)-1H-benzo[d]imidazol-2-ylcarbamate', 'methyl (5-(phenylthio)-1H-benzo[d]imidazol-2-yl)carbamate', 'Fenbendazole D3 (methyl D3)', '[5-(Phenylthio)benzimidazol-2-yl]carbamic Acid Methyl Ester', 'Fenbendazole (USAN:USP:INN:BAN)', 'FENBENDAZOLE (USP MONOGRAPH)', 'FENBENDAZOLE [USP MONOGRAPH]', 'FENBENDAZOLE (EMA EPAR VETERINARY)', 'FENBENDAZOLE [EMA EPAR VETERINARY]', 'Fenbendazole [USAN:BAN:INN]', 'FENBENDAZOLE FOR VETERINARY USE (EP IMPURITY)', 'FENBENDAZOLE FOR VETERINARY USE (EP MONOGRAPH)', 'FENBENDAZOLE FOR VETERINARY USE [EP IMPURITY]', 'FENBENDAZOLE FOR VETERINARY USE [EP MONOGRAPH]', 'Methyl (5-(phenylsulfanyl)-1H-benzimidazol-2-yl)carbamate', 'Pancacur', 'Axilur', 'OXFENDAZOLE FOR VETERINARY USE IMPURITY A (EP IMPURITY)', 'OXFENDAZOLE FOR VETERINARY USE IMPURITY A [EP IMPURITY]', '(5-(phenylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester', 'Panacur C Canine', 'Worm-A-Rest', 'Prestwick_213', 'Safe-Guard AquaSol', 'Panacur (TN)', 'panacur, safe-guard', 'Panacur (veterinary)', 'Safe-Guard, Panacur', 'Spectrum_001254', 'Fenbendazole, >=98%', 'Panacur Suspension 10%', 'Prestwick0_000210', 'Prestwick1_000210', 'Prestwick2_000210', 'Prestwick3_000210', 'Spectrum2_000040', 'Spectrum3_000911', 'Spectrum4_001010', 'Spectrum5_001359', 'FENBENDAZOLE [MI]', 'FENBENDAZOLE [INN]', 'Panacur Granules 22.2%', 'FENBENDAZOLE [USAN]', 'cid_3334', 'Panacur [veterinary] (TN)', 'Oprea1_477843', 'BSPBio_000199', 'KBioGR_001479', 'KBioSS_001734', 'MLS006010049', 'DivK1c_000257', 'FENBENDAZOLE [WHO-DD]', 'SCHEMBL166352', 'SPECTRUM1501016', 'SPBio_000139', 'SPBio_002120', 'BPBio1_000219', 'HOE 881Y', 'SCHEMBL8469702', 'SCHEMBL20796999', 'BDBM31047', 'HMS500M19', 'KBio1_000257', 'KBio2_001734', 'KBio2_004302', 'KBio2_006870', 'KBio3_001882', 'FENBENDAZOLE [GREEN BOOK]', 'P02CA06', 'Panacur 10% Paste, Safe-Guard', 'HDDSHPAODJUKPD-UHFFFAOYSA-N', 'NINDS_000257', 'HMS1568J21', 'HMS1921D03', 'HMS2090G12', 'HMS2092B11', 'HMS2095J21', 'HMS2234P14', 'HMS3371J16', 'HMS3656C04', 'HMS3712J21', 'Pharmakon1600-01501016', 'BCP22258', 'HY-B0413', 'Tox21_110649', 'Tox21_301828', 'CCG-39631', 'NSC757824', 's2468', 'Safe-Guard Type A Medicated Article', 'AKOS005448335', 'AKOS024462438', 'Tox21_110649_1', 'AC-8717', 'CCG-220210', 'DB11410', 'KS-5042', 'IDI1_000257', 'NCGC00016855-02', 'NCGC00016855-03', 'NCGC00016855-04', 'NCGC00016855-05', 'NCGC00016855-06', 'NCGC00016855-07', 'NCGC00016855-08', 'NCGC00016855-10', 'NCGC00016855-11', 'NCGC00022515-03', 'NCGC00022515-04', 'NCGC00022515-05', 'NCGC00255694-01', 'SMR004701217', 'SY052602', 'SBI-0051634.P002', 'AB00052199', 'F0812', 'FT-0630630', 'NS00010603', 'SW196522-3', 'C21876', 'D04140', 'AB00052199-13', 'AB00052199-14', 'AB00052199_15', 'AB00052199_16', 'Fenbendazole, VETRANAL(TM), analytical standard', 'A826225', 'methyl 5-(phenyl-thio)-2-benzimidazole-carbamate', 'Methyl 5-phenylthio-1H-benzimidazol-2-ylcarbamate', 'Q908013', 'SR-01000000195', 'SR-05000001768', 'Q-201109', 'SR-01000000195-2', 'SR-05000001768-1', 'BRD-K51318897-001-04-7', 'BRD-K51318897-001-07-0', 'BRD-K56309460-001-03-0', 'OXFENDAZOLE IMPURITY, FENBENDAZOLE-(USP IMPURITY)', 'Methyl 5-(phenylsulfanyl)-1H-benzimidazol-2-ylcarbamate #', 'methyl N-(5-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate', 'OXFENDAZOLE IMPURITY, FENBENDAZOLE- [USP IMPURITY]', 'Fenbendazole, European Pharmacopoeia (EP) Reference Standard', '(5-Phenylsulfanyl-1H-benzoimidazol-2-yl)-carbamic acid methyl ester', 'Fenbendazole, United States Pharmacopeia (USP) Reference Standard', 'Panacur; Phenbendasol; Safe-quard; Hoe 881v; Hoe881v; Hoe-881v', 'Panacur C (OTC), Safe-Guard Canine (OTC), Panacur Granules 22.2% (Rx)', 'Fenbendazole, Pharmaceutical Secondary Standard; Certified Reference Material', 'STK378581', 'fenbendazole', 'Fenbendazole', '43210-67-9']	299.072848	2.86735	both	mcebio	pluskal_mce_1D1_G12_id
UUVWYPNAQBNQJQ-UHFFFAOYSA-N	UUVWYPNAQBNQJQ	CN(C)c1nc(N(C)C)nc(N(C)C)n1	CN(C)c1nc(N(C)C)nc(N(C)C)n1	altretamine	"['altretamine', '645-05-6', 'HEXAMETHYLMELAMINE', 'Hexalen', 'Hexastat', 'Hemel', '2,4,6-Tris(dimethylamino)-1,3,5-triazine', 'N2,N2,N4,N4,N6,N6-hexamethyl-1,3,5-triazine-2,4,6-triamine', 'Melamine, hexamethyl-', 'Altretaminum', 'Altretamina', 'Altretaminum [INN-Latin]', 'ENT 50852', 'NC 195', '2,4,6-Tris(dimethylamino)-s-triazine', 'NCI-C50259', 'HMM', 'Altretamine (Hexalen)', 'NSC 13875', 'HTM', 'HXM', '2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine', 's-Triazine, 2,4,6-tris(dimethylamino)-', ""1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N'',N''-hexamethyl-"", 'NSC-13875', 'MLS000069621', ""N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine"", 'NSC13875', 'Q8BIH59O7H', 'SMR000058181', '645-05-6 (free base)', 'DTXSID4022579', 'CHEBI:24564', 'NCGC00015100-02', 'ENT-50852;RB-1515;WR-95704', 'Altretamina [INN-Spanish]', 'DTXCID902579', 'CAS-645-05-6', 'Hexalen (TN)', 'CCRIS 5492', 'SR-01000000117', 'Hexalen [Antineoplastic]', 'Altretamine (USP/INN)', 'EINECS 211-428-4', 'UNII-Q8BIH59O7H', 'BRN 0195058', 'AI3-50852', 'HSDB 7559', 'Altretamine, solid', 'Altretamine [USAN:USP:INN:BAN]', 'KB-913', 'Spectrum_001308', 'ALTRETAMINE [MI]', 'Opera_ID_1095', 'Prestwick0_000946', 'Prestwick1_000946', 'Prestwick2_000946', 'Prestwick3_000946', 'Spectrum2_000907', 'Spectrum3_000951', 'Spectrum4_001064', 'Spectrum5_001092', 'ALTRETAMINE [INN]', 'Lopac-A-8723', 'ChemDiv2_005185', 'ALTRETAMINE [HSDB]', 'ALTRETAMINE [USAN]', '2,4, 6-Tris(dimethylamino)-1,3,5-triazine', 'A 8723', 'ALTRETAMINE [VANDF]', 'Cambridge id 5148727', 'cid_2123', 'SCHEMBL4206', 'ALTRETAMINE [MART.]', 'CHEMBL1455', 'Lopac0_000083', 'ALTRETAMINE [USP-RS]', 'ALTRETAMINE [WHO-DD]', 'BSPBio_000912', 'KBioGR_001388', 'KBioSS_001788', 'MLS001076123', 'DivK1c_000772', 'SPECTRUM1503065', 'SPBio_000754', 'SPBio_003071', 'BPBio1_001004', 'GTPL7112', 'BDBM37631', 'HMS502G14', 'KBio1_000772', 'KBio2_001788', 'KBio2_004356', 'KBio2_006924', 'KBio3_002042', 'ALTRETAMINE [ORANGE BOOK]', 'NINDS_000772', 'BCPP000413', 'HMS1383L15', 'HMS1570N14', 'HMS1922C05', 'HMS2090G17', 'HMS2092H16', 'HMS2097N14', 'HMS2234F09', 'HMS3259I20', 'HMS3260A08', 'HMS3372H17', 'HMS3654H11', 'HMS3714N14', 'Pharmakon1600-01503065', 'ALTRETAMINE [USP MONOGRAPH]', ""1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N',N'-hexamethyl-"", 'BCP27675', 'CCG-2238', 'HY-B0181', '2,6-Tris(dimethylamino)-s-triazine', 'Tox21_110085', 'Tox21_202784', 'Tox21_500083', 'ENT-50852', 'MFCD00549245', 'NSC758231', 's1278', 's-Triazine,4,6-tris(dimethylamino)-', 'AKOS001729401', 'Tox21_110085_1', '1,3,5-Tris(dimethylamino)-s-triazine', 'BCP9000278', 'CS-2061', 'DB00488', 'KS-5247', 'LP00083', 'NC00595', 'NSC-758231', 'RB-1515', 'SB73671', 'SDCCGSBI-0050071.P004', 'IDI1_000772', 'IDI1_003900', 'N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-Hexamethyl-1,3,5-triazine-2,4,6-triamine', 'NCGC00015100-01', 'NCGC00015100-03', 'NCGC00015100-04', 'NCGC00015100-05', 'NCGC00015100-06', 'NCGC00015100-07', 'NCGC00015100-08', 'NCGC00015100-09', 'NCGC00015100-10', 'NCGC00015100-11', 'NCGC00015100-12', 'NCGC00015100-14', 'NCGC00015100-15', 'NCGC00015100-23', 'NCGC00021216-03', 'NCGC00021216-04', 'NCGC00021216-05', 'NCGC00021216-06', 'NCGC00021216-07', 'NCGC00260330-01', 'NCGC00260768-01', 'AC-12006', 'CAS-654-05-6', 'NCI60_000871', 'WR-95704', '2,6-Tris(dimethylamino)-1,3,5-triazine', 'SBI-0050071.P003', 'AB00052308', 'EU-0100083', 'NS00006180', 'SW102053-5', 'C76020', 'D02841', 'EN300-122382', 'AB00052308-16', 'AB00052308-17', 'AB00052308-18', 'AB00052308_19', 'AB00052308_20', 'A834788', 'Q415242', 'WLN: T6N CN ENJ BN1&1 DN1&1 FN1&1', '2,4,6-Tris(dimethylamino)-1,3,5-triazine, 96%', 'J-523408', 'SR-01000000117-2', 'SR-01000000117-4', 'SR-01000000117-6', 'BRD-K67043667-001-04-1', 'BRD-K67043667-001-15-7', 'Z57931197', 'N2,N2,N4,N4,N6,N6-Hexamethyl-1,3,5-trazne-2,4,6-tramne', ""1,5-Triazine-2,4,6-triamine, N,N,N',N',N'',N''-hexamethyl-"", 'Altretamine, United States Pharmacopeia (USP) Reference Standard', ""1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N'', N''-hexamethyl-"", 'InChI=1/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H', 'STK749184', 'DB-054676', 'FT-0651499', 'N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-N,N-dimethylamine', 'ENT-50852; RB-1515; WR-95704', 'altretamine', 'Altretamine', '645-05-6']"	210.159295	-1.0722299999999976	positive	mcebio	pluskal_mce_1D1_G12_id
VEQOALNAAJBPNY-UHFFFAOYSA-N	VEQOALNAAJBPNY	Cc1cc(=O)n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	antipyrine	['antipyrine', 'Phenazone', '60-80-0', 'Antipyrin', 'Phenazon', 'Analgesine', 'Anodynin', 'Anodynine', 'Fenazone', 'Azophen', '2,3-Dimethyl-1-phenyl-5-pyrazolone', 'Antipirin', 'Antipyrinum', 'Phenozone', 'Apirelina', 'Azophene', 'Methozin', 'Parodyne', 'Phenazonum', 'Phenylone', 'Pyrazophyl', 'Sedatine', 'Dimethyloxychinizin', 'Azophenum', 'Phenylon', 'Sedatin', 'Dimethyloxyquinazine', 'Oxydimethylquinazine', '3-Antipyrine', 'Fenazona', 'Fenazon [Czech]', 'Fenazon', 'Phenazone (pharmaceutical)', '3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-', 'Fenazona [INN-Spanish]', '2,3-Dimethyl-1-phenyl-3-pyrazolin-5-one', '1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one', '1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one', '1-Phenyl-2,3-dimethyl-5-pyrazolone', '1-Phenyl-2,3-dimethylpyrazole-5-one', 'Oxydimethylquinizine', 'CHEBI:31225', 'NSC 7945', 'CCRIS 1369', 'Phenazonum [INN-Latin]', 'UNII-T3CHA1B51H', 'Phenazone;Phenazon', 'EINECS 200-486-6', 'T3CHA1B51H', 'Phenazone [INN]', 'DTXSID6021117', 'AI3-15293', 'Antipyrine [USP:JAN]', 'DTXCID401117', 'EC 200-486-6', 'Phenazone (INN)', 'NSC-7945', '1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one', 'CAS-60-80-0', 'NCGC00016274-04', 'Antipyrine (USP:JAN)', 'Fenazona (INN-Spanish)', 'Phenazonum (INN-Latin)', 'PHENAZONE (MART.)', 'PHENAZONE [MART.]', 'ANTIPYRINE (USP-RS)', 'ANTIPYRINE [USP-RS]', 'Antipyrine [JAN]', 'PHENAZONE (EP IMPURITY)', 'PHENAZONE [EP IMPURITY]', 'PHENAZONE (EP MONOGRAPH)', 'PHENAZONE [EP MONOGRAPH]', 'ANTIPYRINE (USP IMPURITY)', 'ANTIPYRINE [USP IMPURITY]', 'ANTIPYRINE (USP MONOGRAPH)', 'ANTIPYRINE [USP MONOGRAPH]', 'SMR000238140', 'PROPYPHENAZONE IMPURITY A (EP IMPURITY)', 'PROPYPHENAZONE IMPURITY A [EP IMPURITY]', 'SR-05000001566', '1,5-dimethyl-2-phenylpyrazol-3-one', 'Antipyrien', '1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one; Phenazone', '.beta.-Antipyrine', 'Prestwick_26', 'MFCD00003146', 'component of Auralgan', '1,5-dimethyl-2-phenyl-pyrazol-3-one', 'Phenazone (antipyrine)', 'Spectrum_000058', 'ANTIPYRINE [MI]', 'Prestwick0_000029', 'Prestwick1_000029', 'Prestwick2_000029', 'Prestwick3_000029', 'Spectrum2_000088', 'Spectrum3_000305', 'Spectrum4_000152', 'Spectrum5_000842', 'ANTIPYRINE [VANDF]', 'ANTIPYRINUM [HPUS]', 'Antipyrine (JP17/USP)', 'Epitope ID:124927', 'PHENAZONE [WHO-DD]', '1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one', 'SCHEMBL20452', 'BSPBio_000097', 'BSPBio_001870', 'KBioGR_000624', 'KBioSS_000438', 'MLS001331753', 'MLS001332401', 'MLS001332402', 'MLS002154179', 'DivK1c_000484', 'SPECTRUM1500128', 'SPBio_000016', 'SPBio_002018', 'Antipyrine, analytical standard', 'BPBio1_000107', 'CHEMBL277474', 'HMS501I06', 'KBio1_000484', 'KBio2_000438', 'KBio2_003006', 'KBio2_005574', 'KBio3_001370', 'N02BB01', 'NSC7945', 'S02DA03', 'Antipyrine, >=99.0% (RT)', 'NINDS_000484', 'HMS1568E19', 'HMS1920E09', 'HMS2091K09', 'HMS2095E19', 'HMS2272G04', 'HMS3652C09', 'HMS3712E19', 'HMS3885C11', 'Pharmakon1600-01500128', 'WLN: T5NNVJ A1 BR& E1', 'HY-B0171', 'Tox21_110342', 'Tox21_201600', 'Tox21_303026', 'Antipyrine, Sigma Reference Standard', 'BDBM50103600', 'CCG-38904', 'NSC755874', 's3173', '1,5-Dimethyl-2-phenyl-3-pyrazolone', 'AKOS000588788', 'Tox21_110342_1', 'CS-2044', 'DB01435', 'NSC-755874', 'IDI1_000484', 'Phenazone 10 microg/mL in Acetonitrile', 'Antipyrine, analytical reference material', 'Antipyrine, tested according to Ph.Eur.', 'NCGC00016274-01', 'NCGC00016274-02', 'NCGC00016274-03', 'NCGC00016274-05', 'NCGC00016274-06', 'NCGC00016274-07', 'NCGC00016274-09', 'NCGC00016274-10', 'NCGC00094591-01', 'NCGC00094591-02', 'NCGC00094591-03', 'NCGC00178937-01', 'NCGC00178937-02', 'NCGC00256527-01', 'NCGC00259149-01', 'AS-13248', 'SBI-0051287.P003', 'Antipyrine, Vetec(TM) reagent grade, 98%', 'D1876', 'FT-0609690', 'FT-0662246', 'NS00000287', 'SW196343-3', 'EN300-17057', 'A19580', 'BIM-0051287.0001', 'D01776', 'H11233', '1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one', 'A936893', 'AF-960/00437050', 'Q415578', 'Q-201552', 'SR-05000001566-1', 'SR-05000001566-3', 'BRD-K46937689-001-05-1', 'BRD-K46937689-001-08-5', 'Z56869297', '2-Trideuteromethyl-3-methyl-1-phenyl-3-pyrazolin-5-one', 'F2173-0728', '1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one #', 'Phenazone, European Pharmacopoeia (EP) Reference Standard', 'Antipyrine, United States Pharmacopeia (USP) Reference Standard', 'Antipyrine Crystals', 'STK328171', 'Phenazone; Phenazon', 'antipyrine', 'Antipyrine', '60-80-0']	188.094963	2.13959	positive	mcebio	pluskal_mce_1D1_G12_id
HWGQMRYQVZSGDQ-HZPDHXFCSA-N	HWGQMRYQVZSGDQ	Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1	Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1	Talazoparib	['Talazoparib', '1207456-01-6', 'BMN-673', 'BMN 673', 'BMN673', 'Talazoparib (BMN 673)', 'Talzenna', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one', 'LT-673', 'UNII-9QHX048FRV', '9QHX048FRV', 'Talazoparib(BMN-673)', '(8s,9r)-5-Fluoro-8-(4-Fluorophenyl)-9-(1-Methyl-1h-1,2,4-Triazol-5-Yl)-2,7,8,9-Tetrahydro-3h-Pyrido[4,3,2-De]phthalazin-3-One', '3H-Pyrido(4,3,2-de)phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-, (8S,9R)-', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one', 'Talazoparib [USAN:INN]', 'talazoparibum', 'C19H14F2N6O', '4pjt', '(8S,9R)-5-FLUORO-8-(4-FLUOROPHENYL)-9-(1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-2,7,8,9-TETRAHYDRO-3H-PYRIDO(4,3,2-DE)PHTHALAZIN-3-ONE', '2YQ', 'TALAZOPARIB [MI]', 'TALAZOPARIB [INN]', 'Talazoparib (USAN/INN)', 'TALAZOPARIB [USAN]', 'Talazoparib (BMN-673)', 'TALAZOPARIB [WHO-DD]', '(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-3H-pyrido[4,3,2-de]phthalazine-3-one', 'GTPL8313', 'SCHEMBL2299348', 'CHEMBL3137320', 'BMN673,BMN-673', 'L01XX60', 'HWGQMRYQVZSGDQ-HZPDHXFCSA-N', 'DTXSID001025928', 'AMY27900', 'EX-A1356', '(8S,9R)-BMN 673', 'BDBM50084621', 'MFCD22666357', 'NSC767125', 'AKOS027250735', 'AKOS040758983', 'CS-0937', 'DB11760', 'NSC-767125', 'NCGC00390231-01', 'AC-30927', 'AS-57491', 'HY-16106', 'LT 00673', 'NS00072968', 'S7048', 'SW219655-1', 'PF-06944076', 'D10732', 'A892079', 'EN300-20176329', 'Q25100990', 'Q27453411', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(1-methyl-1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.3.1.0,5,13]trideca-1,5,7,9(13)-tetraen-4-one', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one;BMN-673', 'BMN-673; LT-673', 'Talazoparib', 'Talazoparib', '1207456-01-6']	380.119716	2.555230000000001	both	mcebio	pluskal_mce_1D1_G12_id
NVBNDZZLJRYRPD-UHFFFAOYSA-N	NVBNDZZLJRYRPD	Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O	Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O	ZM323881	['ZM323881', '193001-14-8', '5-((7-(benzyloxy)quinazolin-4-yl)amino)-4-fluoro-2-methylphenol', 'ZM 323881', 'ZM-323881', 'CHEMBL1558704', '4-fluoro-2-methyl-5-[(7-phenylmethoxyquinazolin-4-yl)amino]phenol', '5-{[7-(benzyloxy)quinazolin-4-yl]amino}-4-fluoro-2-methylphenol', 'ZM 323881;ZM-323881', 'SCHEMBL7453142', 'CHEBI:91185', 'DTXSID30587879', 'BCP24297', 'BDBM50337804', 'AKOS027295003', 'CS-0986', 'SB19358', 'NCGC00161416-01', 'NCGC00161416-02', 'NCGC00161416-08', 'DA-43389', 'HY-15467', 'A924585', 'BRD-K67831364-003-01-7', 'Q27163112', '5-(7-(benzyloxy)quinazolin-4-ylamino)-4-fluoro-2-methylphenol', '4-fluoro-2-methyl-5-[[7-(phenylmethoxy)-4-quinazolinyl]amino]phenol', '5-((7-Benzyloxyquinazolin-4-yl)amino)-4-fluoro-2-methyl phenol hydrochloride', 'FT-0708826', '193000-39-4', 'ZM323881 (hydrochloride)', 'ZM 323881 hydrochloride', 'ZM323881 hydrochloride', '324077-30-7', 'ZM 323881 HCl', '5-((7-BENZYLOXYQUINAZOLIN-4-YL)AMINO)-4-FLUORO-2-METHYLPHENOL HYDROCHLORIDE', 'ZM-323881 hydrochloride', '4-fluoro-2-methyl-5-[(7-phenylmethoxyquinazolin-4-yl)amino]phenol;hydrochloride', 'ZM323881 HCl', '5-(7-(benzyloxy)quinazolin-4-ylamino)-4-fluoro-2-methylphenol hydrochloride', '5-((7-(benzyloxy)quinazolin-4-yl)amino)-4-fluoro-2-methylphenol hydrochloride', '5-{[7-(benzyloxy)quinazolin-4-yl]amino}-4-fluoro-2-methylphenol hydrochloride', 'ZM 323881 monohydrochloride', 'ZM-323881 monohydrochloride', 'SCHEMBL7453180', 'CHEMBL3752415', 'CHEBI:91182', 'EX-A135', 'ZM 323881.HCl', 'ZM-323881.HCl', 'BCP24296', 'HY-15467A', 'MFCD08703130', 's2896', 'AKOS024457121', 'CCG-268785', 'CS-1351', 'AC-32070', 'DA-43390', 'MS-27108', 'FT-0704308', 'SW219500-1', 'EC-000.2457', 'J-018728', 'J-516050', 'Q27163110', 'B0084-463579', '7-benzyloxy-4-(2-fluoro-5-hydroxy-4-methylanilino)quinazoline hydrochloride', '4-Fluoro-2-methyl-5-[[7-(phenylmethoxy)-4-quinazolinyl]amino]phenol Hydrochloride', '7-(benzyloxy)-N-(2-fluoro-5-hydroxy-4-methylphenyl)quinazolin-4-aminium chloride', 'ZM323881', 'ZM323881 (hydrochloride)', '193000-39-4']	375.138305	2.8816400000000013	both	mcebio	pluskal_mce_1D1_G12_id
LLLQTDSSHZREGW-AATRIKPKSA-N	LLLQTDSSHZREGW	COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1	COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1	kn-93	"['kn-93', '139298-40-1', 'KN 93', 'Methoxybenzene-sulfonamide', 'KN93', '(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', '1188890-40-5', 'N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', '2TW744QBU1', 'CHEMBL155333', 'N-(2-(((3-(4-Chlorophenyl)-2-propenyl)methylamino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'Benzenesulfonamide, N-[2-[[[3-(4-chlorophenyl)-2-propen-1-yl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxy-', 'N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'N-[2-[[[3-(4-chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'BENZENESULFONAMIDE, N-(2-(((3-(4-CHLOROPHENYL)-2-PROPEN-1-YL)METHYLAMINO)METHYL)PHENYL)-N-(2-HYDROXYETHYL)-4-METHOXY-', '2-(N-(2-Hydroxyethyl)-N-(4-methoxybenzenesulfonyl))amino-N-(4-chlorocinnamyl)-N-methylbenzylamine', 'KN-93(free base)', 'BiomolKI_000041', 'BiomolKI2_000049', 'UNII-2TW744QBU1', 'BMK1-E5', 'Benzenesulfonamide, N-(2-(((3-(4-chlorophenyl)-2-propenyl)methylamino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxy-', 'GTPL6002', 'SCHEMBL1983199', 'CHEBI:91460', 'BCPP000193', 'HMS3229K12', 'HMS3648M10', 'EX-A2884', 'N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'BDBM50108799', 'FD5004', 'HSCI1_000371', 'MFCD00236424', 'MFCD03788201', 's6787', 'AKOS015994570', 'BCP9000817', 'CCG-100645', 'CS-1095', 'ES-0019', 'NCGC00162399-02', 'NCGC00162399-04', 'HY-15465', 'A886059', 'SR-01000946389', 'J-007263', 'KN-93 - CAS 139298-40-1', 'SR-01000946389-1', 'BRD-K93480852-001-03-0', '(2-[N -(2-hydroxyethyl)]-N -(4-methoxybenzenesulfonyl)]amino-N -(4-chlorocinnamyl)-N -methylbenzylamine)', '2-(N-(2-HYDROXYETHYL))-N-(4-METHOXYBENZENESULFONYL))AMINO-N-(4-CHLOROCINNAMYL)-N-METHYLBENZYLAMINE', 'N-(2-(((3-(4-CHLOROPHENYL)-2-PROPEN-1-YL)METHYLAMINO)METHYL)PHENYL)-N-(2-HYDROXYETHYL)-4-METHOXYBENZENESULFONAMIDE', 'N-(2-(((4-chlorocinnamyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', ""N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethane-1-sulfonamido"", 'N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide', 'N-[2-({[3-(4-Chloro-phenyl)-allyl]-methyl-amino}-methyl)-phenyl]-N-(2-hydroxy-ethyl)-4-methoxy-benzenesulfonamide', ""n-[2-[[[3-(4'-chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-n-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide phosphate salt"", 'N-[2-[[[3-(4-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulphonamide', 'N-[2-[[[3-(4-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulphonamide;KN-93', 'N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'N-[2-[N-(4-Chlorocinnamyl)-N-methylaminomethyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide phosphate salt', 'KN-93-H3PO4', '1913269-12-1', 'KN-93 (phosphate)', 'KN-93 Phosphate', '1188890-41-6', 'KN 93 phosphate', '(E)-N-(2-(((3-(4-chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide phosphate', 'N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide;phosphoric acid', 'SCHEMBL3968359', 'KN-93 phosphate (water soluble)', 'HMS3886H15', 'C26H29ClN2O4S.H33PO4', 'BCP18893', 'EX-A2086', 'HB0360', 'HY-15465B', 's7423', 'AKOS024256532', 'CCG-270194', 'CS-5997', 'AC-33085', 'KN-93, >=98% (HPLC)', 'F20700', '(E)-N-(2-(((3-(4-chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-n-(2-hydroxyethyl)-4-methoxybenzenesulfonamidephosphate', 'N-[2-[[[3-(4-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4 -methoxybenzenesulphonamide phosphate', 'N-[2-[[[3-(4-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulphonamide phosphate', 'kn-93', 'KN-93 (phosphate)', '1913269-12-1']"	500.153656	3.6209500000000014	positive	mcebio	pluskal_mce_1D1_G12_id
LSXUTRRVVSPWDZ-MKKUMYSQSA-N	LSXUTRRVVSPWDZ	CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	1071992-99-8	"['1071992-99-8', 'AT-406', 'Debio-1143', 'N65WC8PXDD', 'SM-406', 'UNII-N65WC8PXDD', 'Xevinapant', 'AT406', '(5S,8S,10aR)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide', 'Debio 1143', 'QCR-136', 'AT 406', 'Debio1143', 'Iap inhibitor AT-406', 'SM 406', 'Xevinapant [INN]', 'CHEMBL2158051', 'DeBio-1143 (AT-406)', 'AT-406(AT406)', 'D-1143', '1071992-99-8 (free base)', 'D 1143', '(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide', 'AT406 (SM-406)', '(5S,8S,10aR)-N-(Diphenylmethyl)decahydro-5-(((2S)-2-(methylamino)-1-oxopropyl)amino)-3-(3-methyl-1-oxobutyl)-6-oxopyrrolo(1,2-a)(1,5)diazocine-8-carboxamide', 'PYRROLO(1,2-A)(1,5)DIAZOCINE-8-CARBOXAMIDE, N-(DIPHENYLMETHYL)DECAHYDRO-5-(((2S)-2-(METHYLAMINO)-1-OXOPROPYL)AMINO)-3-(3-METHYL-1-OXOBUTYL)-6-OXO-, (5S,8S,10AR)-', 'Pyrrolo[1,2-a][1,5]diazocine-8-carboxamide, N-(diphenylmethyl)decahydro-5-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-3-(3-methyl-1-oxobutyl)-6-oxo-, (5S,8S,10aR)-', 'AT-406Xevinapant?', 'XEVINAPANT [USAN]', 'XEVINAPANT [WHO-DD]', 'SMAC Mimetic Debio 1143', 'IAPs Inhibitor Debio 1143', 'IAPs Antagonist Debio 1143', 'GTPL7729', 'SCHEMBL2724374', 'DTXSID50648496', 'EX-A104', 'BCP04668', 'MSC2735845A', 'BDBM50393505', 'MFCD22124467', 'NSC764757', 's2754', 'AKOS027250726', 'CCG-270056', 'CS-0962', 'NSC-764757', 'NCGC00346675-01', 'NCGC00346675-03', '(5S,8S,10aR)-N-(diphenylmethyl)-5-[(2S)-2-(methylamino)propanamido]-3-(3-methylbutanoyl)-6-oxo-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide', '(5S,8S,10aR)-N-(Diphenylmethyl)-5-[(N-methyl-L-alanyl)amino]-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide', 'AC-30282', 'AS-56453', 'HY-15454', 'D1143', 'AT406 (SM-406, ARRY-334543)', 'EN300-25327900', 'J-501625', 'Q27074566', 'Z2740129972', '1071992-99-8, 1071992-57-8 (HCl)', 'Second Mitochondrial-derived Activator of Caspases Mimetic Debio 1143', '(5S,8S,10aR)-N-(diphenylmethyl)-5-[(2S)-2-(methylamino)propanamido]-3-(3-methylbutanoyl)-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide', '(5S,8S,10aR)-N-(diphenylmethyl)-5-[(2S)-2-(methylamino)propanamido]-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide', '(5S,8S,10aR)-N-(Diphenylmethyl)decahydro-5-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-3-(3-methyl-1-oxobutyl)-6-oxopyrrolo[1,2-a][1,5 ]diazocine-8-carboxamide', ""Pyrrolo(1,2-a)(1,5)diazocine-8-carboxamide, n-((1,1'-biphenyl)-2-ylmethyl)decahydro-5-(((2s)-2-(methylamino)-1-oxopropyl)amino)-3-(3-methyl-1-oxobutyl)-6-oxo-, (5s,8s,10ar)"", 'AT-406 (SM-406)', 'AT-406; Debio 1143; SM-406', '1071992-99-8', 'Xevinapant', '1071992-99-8']"	561.331505	2.513480000000003	both	mcebio	pluskal_mce_1D1_G12_id
OWAXXHRQPWGNTG-UHFFFAOYSA-N	OWAXXHRQPWGNTG	CCCc1nccc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c1	CCCc1nccc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c1	FGH10019	['FGH10019', '1046045-61-7', 'FGH-10019', 'N-(4-(2-(2-propylpyridin-4-yl)thiazol-4-yl)phenyl)methanesulfonamide', 'CHEMBL1824673', 'N-[4-[2-(2-propylpyridin-4-yl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide', 'SCHEMBL4285022', 'C18H19N3O2S2', 'OWAXXHRQPWGNTG-UHFFFAOYSA-N', 'WRB04561', 'BDBM50351538', 'AKOS030526219', 'CS-3637', 'AC-35522', 'HY-16207', 'MS-26032', 'F85102', 'MLS-0472815.0001', 'N-[4-[2-(2-propyl-4-pyridyl)thiazol-4-yl]phenyl]methanesulfonamide', 'METHANESULFONAMIDE, N-[4-[2-(2-PROPYL-4-PYRIDINYL)-4-THIAZOLYL]PHENYL]-', 'METHANESULFONAMIDE,N-[4-[2-(2-PROPYL-4-PYRIDINYL)-4-THIAZOLYL]PHENYL]-', 'FGH10019', 'FGH10019', '1046045-61-7']	373.091869	3.0007400000000013	both	mcebio	pluskal_mce_1D1_G13_id
IQNLJJLZIVCGFI-UHFFFAOYSA-N	IQNLJJLZIVCGFI	COc1c(OCC2CC2)ccc(C(=O)Nc2c(-n3cncn3)ccc(OC(F)(F)F)c2)c1	COc1c(OCC2CC2)ccc(C(=O)Nc2c(-n3cncn3)ccc(OC(F)(F)F)c2)c1	VU6012962	['VU6012962', '2313526-86-0', 'N-(2-(1H-1,2,4-Triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-(cyclopropylmethoxy)-3-methoxybenzamide', 'CHEMBL4445682', '4-(cyclopropylmethoxy)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide', 'GTPL10196', 'BCP30357', 'EX-A2982', 'BDBM50531687', 'AKOS040740551', 'AT16884', 'compound 7d [PMID: 30608678]', 'MS-28117', 'HY-114403', 'CS-0084972', 'VU-6012962; VU 6012962', '4-(cyclopropylmethoxy)-3-methoxy-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide', 'VU6012962', 'VU6012962', '2313526-86-0']	448.13584	2.20304	both	mcebio	pluskal_mce_1D1_G13_id
WHMMKPWGWNYYFE-UHFFFAOYSA-N	WHMMKPWGWNYYFE	COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC	COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC	ONO-7475	['ONO-7475', '1646839-59-9', 'ONO7475', 'tamnorzatinib', '0VCB95RHRV', 'N-(5-((6,7-Dimethoxyquinolin-4-yl)oxy)pyridin-2-yl)-2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide', 'N-[5-(6,7-dimethoxyquinolin-4-yl)oxypyridin-2-yl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide', '3-Quinolinecarboxamide, N-(5-((6,7-dimethoxy-4-quinolinyl)oxy)-2-pyridinyl)-1,2,5,6,7,8-hexahydro-2,5-dioxo-1-phenyl-', 'tamnorzatinib [INN]', 'UNII-0VCB95RHRV', 'SCHEMBL16426362', 'GTPL12091', 'ONO 7475 [WHO-DD]', 'BCP33232', 'ONO-7475?', 's8933', 'AKOS040759370', 'ONO-7475; ONO 7475', 'MS-30207', 'HY-114358', 'CS-0083699', 'D81666', 'N-[5-[(6,7-Dimethoxy-4-quinolinyl)oxy]-2-pyridinyl]-1,2,5,6,7,8-hexahydro-2,5-dioxo-1-phenyl-3-quinolinecarboxamide', 'N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide', 'MFCD32689448', 'ONO-7475', 'ONO-7475', '1646839-59-9']	562.185235	3.2485800000000022	both	mcebio	pluskal_mce_1D1_G13_id
KJKKMMMRWISKRF-FQEVSTJZSA-N	KJKKMMMRWISKRF	CCc1c(OCC(O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1	CCc1c(OC[C@@H](O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1	Cenerimod	['Cenerimod', '1262414-04-9', 'ACT-334441', 'Cenerimod [INN]', 'Cenerimod [USAN]', '(S)-3-(4-(5-(2-Cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)propane-1,2-diol', 'ACT334441', 'Y333RS1786', '(S)-3-((4-(5-(2-Cyclopentyl-6-methoxypyridin-4-yl)(1,2,4)oxadiazol-3-yl)-2-ethyl-6-methylphenyl)oxy)propane-1,2-diol', '1,2-Propanediol, 3-(4-(5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-, (2S)-', '1,2-Propanediol, 3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-, (2S)-', '(2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol', '(2S)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol', 'UNII-Y333RS1786', '(2S)-3-{4-[5-(2-CYCLOPENTYL-6-METHOXYPYRIDIN-4-YL)-1,2,4-OXADIAZOL-3-YL]-2-ETHYL-6-METHYLPHENOXY}PROPANE-1,2-DIOL', 'Cenerimod (USAN/INN)', 'Cenerimod [USAN:INN]', 'CENERIMOD [WHO-DD]', 'ACT-334441; Cenerimod', 'GTPL9824', 'SCHEMBL2671193', 'CHEMBL4297505', 'EX-A2557', 'MFCD30530772', 'AKOS030630068', 'CS-6364', 'DB12705', 'AC-36137', 'AS-35045', 'HY-17606', 'NS00073474', 'D11283', 'Q27294201', '(2S)-3-(4-(5-(2-Cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-1,2-propanediol', 'JER', 'Cenerimod', 'Cenerimod', '1262414-04-9']	453.226371	2.21863	positive	mcebio	pluskal_mce_1D1_G13_id
QUQGQIASFYWKAB-UHFFFAOYSA-N	QUQGQIASFYWKAB	Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1	Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1	Alofanib	['Alofanib', '1612888-66-0', 'RPT-835(alofanib)', 'RPT835', '3-(N-(4-methyl-2-nitro-5-(pyridin-3-yl)phenyl)sulfamoyl)benzoic acid', 'Alofanib [INN]', 'RPT-835', 'LQX7RFK8MZ', 'MFCD30533418', 'ES000835', '3-[(4-methyl-2-nitro-5-pyridin-3-ylphenyl)sulfamoyl]benzoic acid', 'Benzoic acid, 3-(((4-methyl-2-nitro-5-(3-pyridinyl)phenyl)amino)sulfonyl)-', 'UNII-LQX7RFK8MZ', 'Alofanib?', 'Alofanib(RPT835)', 'ALOFANIB [WHO-DD]', 'Syn007154', 'CHEMBL4594436', 'SCHEMBL18660613', 'C19H15N3O6S', 'GTPL11622', 'AMY16650', 'BCP31905', 'EX-A2731', '3-[N-[4-Methyl-2-nitro-5-(3-pyridyl)phenyl]sulfamoyl]benzoic Acid', 'NSC790182', 's8754', 'AKOS030621794', 'NSC-790182', 'SB19665', 'AC-31695', 'AS-56846', 'HY-17601', 'SY293856', 'DB-193482', 'CS-0014684', 'RPT835; RPT-835; RPT 835', 'Q27283135', '3-{[4-methyl-2-nitro-5-(pyridin-3-yl)phenyl]sulfamoyl}benzoic acid', 'Alofanib', 'Alofanib', '1612888-66-0']	413.068156	2.10555	both	mcebio	pluskal_mce_1D1_G13_id
OPQRFPHLZZPCCH-PGMHBOJBSA-N	OPQRFPHLZZPCCH	CC(=O)ON=C1C(=O)N(Cc2c(Cl)ccc(Cl)c2)c2c1cc(Cl)cc2	CC(=O)O/N=C1\C(=O)N(Cc2c(Cl)ccc(Cl)c2)c2c1cc(Cl)cc2	LDN-57444	['LDN-57444', '668467-91-2', 'CID 16760696', 'CHEMBL3407553', '(Z)-3-(acetoxyimino)-5-chloro-1-(2,5-dichlorobenzyl)indolin-2-one', '[(Z)-[5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate', '5-Chloro-1-[(2,5-dichlorophenyl)methyl]-1H-indole-2,3-dione 3-(O-acetyloxime)', 'LDN57444', 'UCH-L1', '3-(acetoxyimino)-5-chloro-1-(2,5-dichlorobenzyl)indolin-2-one', 'SCHEMBL16249746', 'BDBM65518', 'EX-A700', 'BDBM50514120', 'MFCD09037562', 'AKOS025295611', 'CS-3923', 'NCGC00247668-01', 'AC-32696', 'AS-56100', 'HY-18637', 'SW219408-1', 'LDN-57444, >=98% (HPLC)', 'A867384', '5-Chloro-1-[(2,5-dichlorophenyl)methyl]-1H-indole-2,3-dione 3-(O-acetyloxime);LDN-57444', 'LDN 57444', 'LDN-57444', 'LDN-57444', '668467-91-2']	395.983525	3.9707700000000026	missing	mcebio	pluskal_mce_1D1_G13_id
MMJJNHOIVCGAAP-UHFFFAOYSA-N	MMJJNHOIVCGAAP	CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1	CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1	SR9009	"['SR9009', '1379686-30-2', 'SR-9009', 'SR 9009', 'ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate', 'Stenabolic (SR9009)', 'X5DCA09N30', 'CHEMBL1961796', '1-Pyrrolidinecarboxylic acid, 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-, ethyl ester', '1-pyrrolidinecarboxylic acid, 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-, ethyl ester', 'ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate', 'UNII-X5DCA09N30', 'C20H24ClN3O4S', 'GTPL8901', 'EX-A726', 'SR 9009 [WHO-DD]', 'DTXSID901045515', 'BCP16215', 'BDBM50366238', 'MFCD29472236', 'NSC810521', 's8692', 'AKOS027470307', 'CCG-269102', 'CS-4669', 'DB14013', 'NSC-810521', 'SB19006', 'NCGC00384202-01', 'AC-30219', 'AS-55859', 'HY-16989', 'A886340', 'J-690150', 'Q15410184', 'ethyl 3-(4-chlorobenzyl)((5-nitrothiophen-2-yl)methylaminomethyl)pyrrolidine-1-carboxylate', ""N'-[(1E)-1-(5-Chloro-2-hydroxyphenyl)ethylidene]-3-(4-morpholinylsulfonyl)benzohydrazide"", 'ethyl 3-(((4-chlorobenzyl)((5-nitrothiophen-2-yl)methyl)amino)methyl)pyrrolidine-1-carboxylate', 'ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]amino]methyl]pyrrolidine-1-carboxylate', 'Stenabolic', 'REV-ERB Agonist II', 'Ethyl 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-1-pyrrolidinecarboxylate', 'SR9009', 'SR9009', '1379686-30-2']"	437.117605	4.300270000000004	positive	mcebio	pluskal_mce_1D1_G13_id
SJDOMIRMMUGQQK-UHFFFAOYSA-N	SJDOMIRMMUGQQK	COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1	COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1	NAN-190	['NAN-190', 'Nan 190', '102392-05-2', '1-(2-methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine', 'NAN190', '2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione', 'CHEMBL8618', 'LQE19CTV54', 'CHEBI:64131', '2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)isoindoline-1,3-dione', '1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]-', '2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione', '1-(2-methoxyphenyl)-4-(4-phthalimidobutyl)piperazine', '4-(2-Methoxyphenyl)-1-(4-(N-phthalimido)butyl)piperazine', '2-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)isoindole-1,3-dione', '2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione', '2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-isoindole-1,3-dione', '1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-', '1-(2-methoxyphenyl)-4-[4-(2-phthalimido)butyl]piperazine', '2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindoline-1,3-dione', 'NCGC00024648-01', 'Tocris-0553', 'Lopac-N-3529', 'Biomol-NT_000099', 'GTPL73', 'UNII-LQE19CTV54', 'Lopac0_000876', 'BPBio1_001363', 'SCHEMBL2231820', 'DTXSID3043813', 'BDBM82517', 'AKOS002254641', 'CAS_107966', 'CCG-204958', 'NSC_107966', 'SDCCGSBI-0050851.P002', 'NCGC00015736-01', 'NCGC00015736-02', 'NCGC00015736-03', 'NCGC00015736-04', 'NCGC00015736-05', 'NCGC00015736-08', 'NCGC00024648-02', 'NCGC00024648-03', 'DA-16218', 'HY-19818', 'CS-0016844', 'L000685', 'Q6952318', 'BRD-K69195780-001-01-5', 'BRD-K69195780-004-03-5', 'N-{4-[4-(2-methyloxyphenyl)piperazinyl]butyl}phthalimide', '2-Pyrrol4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butylmorpho-isoindole-1,3-dione', 'FT-0756150', '115338-32-4', 'NAN-190 (hydrobromide)', 'NAN-190 hydrobromide', '115388-32-4', '2-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)isoindoline-1,3-dione hydrobromide', 'NAN 190 hydrobromide', 'CHEBI:64123', 'NAN190;NAN 190', '919U0E9M3P', '1-(2-Methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine hydrobromide', '2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrobromide', '1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-, monohydrobromide', '1-(2-Methoxyphenyl)-4-(4-phthalimidobutyl)piperazine hydrobromide', '1-(2-Methoxyphenyl)-4-[4-(2-phthalimido)butyl]piperazine hydrobromide', '2-(4-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)BUTYL)-ISOINDOLINE-1,3-DIONE HYDROBROMIDE', '2-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-1H-isoindole-1,3(2H)-dione, monohydrobromide', '2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione hydrobromide', '1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-, hydrobromide (1:1)', 'SR-01000075563', '1H-ISOINDOLE-1,3(2H)-DIONE, 2-(4-(4-(2-METHOXYPHENYL)-1-PIPERAZINYL)BUTYL)-, HYDROBROMIDE (1:1)', 'NAN-190hydrobromide', 'NAN190 hydrobromide', '1-(2-Methoxyphenyl)-4-(4-phthalimidobutyl)piperazinehydrobromide', 'MLS000859948', 'UNII-919U0E9M3P', 'SCHEMBL4083153', 'CHEMBL1256701', 'DTXSID5042588', 'Tox21_500876', 'HY-19818A', 'AKOS016004193', 'CCG-222180', 'CS-5473', 'LP00876', 'SB64978', '2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione hydrobromide', 'NCGC00094200-01', 'NCGC00261561-01', 'AC-27421', 'MS-28796', 'SMR000326807', 'DB-104172', 'EU-0100876', 'FT-0764658', 'F85367', 'N 3529', 'A893886', 'J-003283', 'SR-01000075563-1', 'SR-01000075563-3', 'Q27133045', '2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)isoindole-1,3-dione hbr', '1-[2-METHOXYPHENYL]-4-[4-(2-PHTHALIMIDO)-BUTYL]PIPERAZINE HYDROCHLORIDE', '1-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium bromide', '1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-,?hydrobromide (1:1)', '2-(4-(4-(2-METHOXYPHENYL)-1-PIPERAZINYL)BUTYL)-1H-ISOINDOLE-1,3(2H)-DIONE HYDROBROMIDE (1:1)', 'NAN-190', 'NAN-190 (hydrobromide)', '115338-32-4']	393.205242	1.94116	positive	mcebio	pluskal_mce_1D1_G13_id
UMJHTFHIQDEGKB-UHFFFAOYSA-N	UMJHTFHIQDEGKB	C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1	C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1	Alibendol	['Alibendol', '26750-81-2', 'cebera', '2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide', '5-allyl-2-hydroxy-N-(2-hydroxyethyl)-3-methoxybenzamide', 'A8CO1VZK2Z', '5-Allyl-N-(2-hydroxyethyl)-3-methoxysalicylamide', 'Benzamide, 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)-', 'DTXSID4046490', 'H 3774', 'NCGC00164629-01', 'H-3774', 'DTXCID2026490', 'Alibendolum', 'Alibendol [INN:DCF]', 'Alibendolum [INN-Latin]', 'EINECS 247-960-9', 'CAS-26750-81-2', 'FC 54', 'UNII-A8CO1VZK2Z', 'BRN 2735959', 'm-Anisamide, 5-allyl-2-hydroxy-N-(2-hydroxyethyl)-', 'EB 1856', 'ALIBENDOL [INN]', 'ALIBENDOL [MI]', 'Hydroxy-2 methoxy-3 allyl-5 N-(beta-hydroxy ethyl)benzamide [French]', 'ALIBENDOL [MART.]', 'ALIBENDOL [WHO-DD]', 'SCHEMBL25070', 'MLS006011147', 'CHEMBL2105999', '2,6-Dimethylbenzoquinone4-oxime', 'CHEBI:135023', 'UMJHTFHIQDEGKB-UHFFFAOYSA-N', 'Benzamide, 5-allyl-2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-', 'HMS3655F03', 'HMS3884I16', 'Hydroxy-2 methoxy-3 allyl-5 N-(beta-hydroxy ethyl)benzamide', 'BCP13543', 'HY-B0326', 'Tox21_112247', '2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(prop-2-en-1-yl)benzamide', 'AC-017', 'MFCD00865165', 's1928', 'AKOS015894906', 'Tox21_112247_1', 'CCG-266974', 'NCGC00164629-02', 'NCGC00164629-03', 'AS-71887', 'SMR002529526', 'NS00028185', 'SW219612-1', 'H11384', 'AB01566848_01', 'Q27273767', 'PC-54', 'DB-017556', 'FT-0630526', 'Alibendol', 'Alibendol', '26750-81-2']	251.115758	-0.18284	both	mcebio	pluskal_mce_1D1_G13_id
BGDKAVGWHJFAGW-UHFFFAOYSA-N	BGDKAVGWHJFAGW	CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1	CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1	tropicamide	['tropicamide', '1508-75-4', 'Mydriacyl', 'Bistropamide', 'Mydriaticum', 'Visumidriatic', 'Tropicacyl', 'Epitromina', 'Tropicamidum', 'N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide', 'Tropikamid', 'Tropimil', 'Ro 1-7683', 'Tropicamida', 'Tropicamid', 'N-Ethyl-2-phenyl-N-(4-pyridylmethyl)hydracrylamide', 'Tropicamidum [INN-Latin]', 'Tropicamida [INN-Spanish]', 'N-Ethyl-N-(4-pyridylmethyl)tropamid', 'N-Ethyl-N-(4-pyridylmethyl)tropamide', 'UNII-N0A3Z5XTC6', 'EINECS 216-140-2', 'N0A3Z5XTC6', 'NSC-757372', 'BRN 0285563', 'Mydriafair', 'DTXSID8045220', 'N-Ethyl-alpha-(hydroxymethyl)-N-(4-pyridinylmethyl)benzeneacetamide', 'Benzeneacetamide, N-ethyl-alpha-(hydroxymethyl)-N-(4-pyridinylmethyl)-', 'Minims tropicamide', 'Mydrum', 'Hydracrylamide, N-ethyl-2-phenyl-N-(4-pyridylmethyl)-', 'RO-1-7683', 'DTXCID6025220', '5-22-09-00359 (Beilstein Handbook Reference)', 'PAREMYD COMPONENT TROPICAMIDE', 'MFCD00058580', 'NSC 757372', 'TROPICAMIDE COMPONENT OF PAREMYD', 'Tropicamide [USAN:USP:INN:BAN:JAN]', 'NCGC00016065-07', 'Opticyl', 'Tropicamidum (INN-Latin)', 'Benzeneacetamide, N-ethyl-.alpha.-(hydroxymethyl)-N-(4-pyridinylmethyl)-', 'Tropicamida (INN-Spanish)', 'TROPICAMIDE (MART.)', 'TROPICAMIDE [MART.]', 'TROPICAMIDE (USP-RS)', 'TROPICAMIDE [USP-RS]', 'TROPICAMIDE (EP MONOGRAPH)', 'TROPICAMIDE [EP MONOGRAPH]', 'TROPICAMIDE (USP MONOGRAPH)', 'TROPICAMIDE [USP MONOGRAPH]', '(+/-)-N-ETHYL-2-PHENYL-N-(4-PYRIDYLMETHYL)HYDRACRYLAMIDE', 'Tropicamide (USAN:USP:INN:BAN:JAN)', 'Mydriacyl (TN)', 'SMR000058523', 'SR-01000075351', 'l-Picamide', 'Tropicamide, solid', 'Prestwick_487', 'CAS-1508-75-4', 'component of Paremyd', '(+-)-N-Ethyl-2-phenyl-N-(4-pyridylmethyl)hydracrylamide', 'Spectrum_000584', 'TROPICAMIDE [MI]', 'Prestwick0_000228', 'Prestwick1_000228', 'Prestwick2_000228', 'Prestwick3_000228', 'Spectrum2_000936', 'Spectrum3_000655', 'Spectrum4_000377', 'Spectrum5_001585', 'TROPICAMIDE [INN]', 'TROPICAMIDE [JAN]', 'TROPICAMIDE [USAN]', 'T 9778', 'TROPICAMIDE [VANDF]', 'Lopac0_001223', 'SCHEMBL23975', 'BSPBio_000275', 'BSPBio_002289', 'KBioGR_000873', 'KBioSS_001064', 'TROPICAMIDE [WHO-DD]', 'TROPICAMIDE [WHO-IP]', 'MLS001306442', 'MLS002154240', 'DivK1c_000448', 'SPECTRUM1500599', 'SPBio_000872', 'SPBio_002196', 'BPBio1_000303', 'CHEBI:9757', 'GTPL7319', 'Tropicamide (JP17/USP/INN)', 'CHEMBL1200604', 'BDBM82371', 'HMS501G10', 'KBio1_000448', 'KBio2_001064', 'KBio2_003632', 'KBio2_006200', 'KBio3_001509', 'S01FA06', 'TROPICAMIDE [ORANGE BOOK]', 'NINDS_000448', 'HMS1568N17', 'HMS1921I09', 'HMS2089M05', 'HMS2092A18', 'HMS2095N17', 'HMS2235J15', 'HMS3259M18', 'HMS3263F08', 'HMS3267A13', 'HMS3373B07', 'HMS3411F14', 'HMS3651K04', 'HMS3675F14', 'HMS3712N17', 'HMS3742C05', 'HMS3884E16', 'Pharmakon1600-01500599', 'Tropicamide for peak identification', 'BCP13504', 'HY-B0321', 'NSC_5593', 'TROPICAMIDUM [WHO-IP LATIN]', 'Tox21_110297', 'Tox21_501223', 'AC-816', 'CCG-40076', 'MYDCOMBI COMPONENT TROPICAMIDE', 'NSC757372', 's1913', 'AKOS005664076', 'Tox21_110297_1', 'AM84467', 'DB00809', 'KS-5174', 'LP01223', 'NC00589', 'SDCCGSBI-0051190.P004', 'Benzeneacetamide, N-ethyl-alpha-(hydroxymethyl)-N-(4-pyridinylmethyl)-, (+-)-', 'IDI1_000448', 'SMP1_000304', 'TROPICAMIDE COMPONENT OF MYDCOMBI', 'NCGC00016065-03', 'NCGC00016065-04', 'NCGC00016065-05', 'NCGC00016065-06', 'NCGC00016065-08', 'NCGC00016065-09', 'NCGC00016065-11', 'NCGC00016065-22', 'NCGC00024866-02', 'NCGC00024866-03', 'NCGC00024866-04', 'NCGC00024866-05', 'NCGC00024866-06', 'NCGC00261908-01', 'CAS_1508-75-4', 'SBI-0051190.P003', 'AB00052120', 'EU-0101223', 'NS00005569', 'SW196691-3', 'T1470', 'C72868', 'D00397', 'Q29310', 'AB00052120-10', 'AB00052120_11', 'AB00052120_12', 'EN300-7357022', 'L001262', 'N-Ethyl-2-phenyl-N-(4-pyridylmethyl hydracrylamide', 'Q-201902', 'SR-01000075351-1', 'SR-01000075351-3', 'SR-01000075351-5', 'SR-01000075351-7', 'BRD-A79672927-001-05-8', 'BRD-A79672927-001-10-8', 'Tropicamide, European Pharmacopoeia (EP) Reference Standard', 'N-Ethyl-3-hydroxy-2-phenyl-N-(4-pyridinylmethyl)propanamide #', 'N-Ethyl-3-hydroxy-2-phenyl-N-[(pyridin-4-yl)methyl]propanamide', 'Tropicamide, United States Pharmacopeia (USP) Reference Standard', 'BENZENEACETAMIDE, N-ETHYL-.ALPHA.-(HYDROXYMETHYL)-N-(4-PYRIDINYLMETHYL)-, (+/-)-', 'Tropicamide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'BBL028074', 'STK934612', 'FT-0657590', 'tropicamide', 'Tropicamide', '1508-75-4']	284.152478	2.09678	positive	mcebio	pluskal_mce_1D1_G13_id
BBNQQADTFFCFGB-UHFFFAOYSA-N	BBNQQADTFFCFGB	O=C1c2ccccc2C(=O)c2c1c(O)cc(O)c2O	O=C1c2ccccc2C(=O)c2c1c(O)cc(O)c2O	PURPURIN	['PURPURIN', '81-54-9', 'Verantin', '1,2,4-Trihydroxyanthraquinone', 'Hydroxylizaric acid', 'Purpurine', '1,2,4-trihydroxyanthracene-9,10-dione', 'Smoke Brown G', '1,2,4-Trihydroxy-9,10-anthracenedione', '1,2,4-Trihydroxy-9,10-anthraquinone', '1,2,4-Trihydroxyanthrachinon', 'C.I. 58205', 'Anthraquinone, 1,2,4-trihydroxy-', '9,10-Anthracenedione, 1,2,4-trihydroxy-', 'C.I. 75410', 'CCRIS 3527', 'CHEBI:8645', '1,2,4-Trihydroxyanthra-9,10-quinone', 'Alizarin purpurin', 'C.I. Natural Red 16', 'C.I. 1037', 'UNII-L1GT81LS6N', 'EINECS 201-359-8', 'L1GT81LS6N', 'NSC 10447', 'BRN 1887127', 'DTXSID4021214', 'C.I. Natural Red 8', 'PURPURIN (DYE)', 'NSC-10447', 'MLS002473304', 'DTXCID401214', '1,2,4-Trihydroxy-Anthraquinone', '4-08-00-03568 (Beilstein Handbook Reference)', 'NSC10447', 'MFCD00001203', '1,2,4-trihydroxy-9,10-dihydroanthracene-9,10-dione', 'SMR001306802', '1,2,4-Trihydroxyanthrachinon [Czech]', 'Madder purple', 'Oxylizarinic acid', 'Purpurin (C.I. 58205)', '4-Hydroxyalizarin', '9TF', 'Purpurin (85%)', 'Purpurin (85per cent)', 'PURPURIN [MI]', 'Spectrum2_000037', 'Spectrum3_001947', '1,4-Trihydroxyanthrachinon', 'Epitope ID:116185', 'NCIMech_000036', '1,4-Trihydroxyanthraquinone', 'cid_6683', '9, 1,2,4-trihydroxy-', 'SCHEMBL33871', 'BSPBio_003547', 'hsp90_173', 'MLS002207287', 'SPECTRUM1505300', 'Purpurin, Dye content 90 %', 'SPBio_000133', 'Anthraquinone,2,4-trihydroxy-', 'CHEMBL294264', 'BDBM67454', 'KBio3_002835', 'HMS2232F04', 'HMS3374D11', 'HY-N0571', 'Tox21_301526', '1,4-Trihydroxy-9,10-anthraquinone', 'CCG-35463', 's4963', 'AKOS001482720', '1,2,4-Trihydroxy-9,10-anthrachinon', '4,9,10-trihydroxy-1,2-anthraquinone', 'SDCCGMLS-0066870.P001', 'CAS-81-54-9', 'NCGC00095346-01', 'NCGC00095346-02', 'NCGC00095346-03', 'NCGC00255399-01', 'WLN: L C666 BV IVJ DQ EQ GQ', 'AC-34603', 'AS-63166', 'NCI60_000107', '1,2,4-Trihydroxyanthra-9,10-quinone #', '1,2,4-tris(oxidanyl)anthracene-9,10-dione', 'CS-0009108', 'EU-0000318', 'FT-0699020', 'NS00014423', 'P0605', 'Purpurin, for spectrophotometric det. (of B, Pb)', 'Q116472', 'SR-05000002508', 'doi:10.14272/BBNQQADTFFCFGB-UHFFFAOYSA-N.1', 'SR-05000002508-1', 'InChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19', 'STK396669', 'PURPURIN', 'Purpurin', '81-54-9']	256.037173	-0.0272700000000002	negative	mcebio	pluskal_mce_1D1_G14_id
VKVAJBRQGBRHIK-XSFVSMFZSA-N	VKVAJBRQGBRHIK	CCON=C1c2ccccc2-c2nc(C#N)c(C#N)nc12	CCO/N=C1\c2ccccc2-c2nc(C#N)c(C#N)nc12	DUBs-IN-2	['DUBs-IN-2', '924296-19-5', 'DUB-IN-2', '(9E)-9-ethoxyiminoindeno[1,2-b]pyrazine-2,3-dicarbonitrile', '(E)-9-(ethoxyimino)-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile', 'SCHEMBL20007615', 'ZLB29619', 'HY-50737A', 'MS-23910', 'A917517', 'DUBs-IN-2', 'DUB-IN-2', '924296-19-5']	275.08071	1.3904	missing	mcebio	pluskal_mce_1D1_G14_id
LDBTVAXGKYIFHO-UHFFFAOYSA-N	LDBTVAXGKYIFHO	COc1c(OC)cc(Cc2cnc(N)nc2N)cc1	COc1c(OC)cc(Cc2cnc(N)nc2N)cc1	DIAVERIDINE	"['DIAVERIDINE', '5355-16-8', 'Diaveridin', 'Diaveridinum', '5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine', '2,4-Diamino-5-veratrylpyrimidine', 'Diaveridina', 'BW 49-210', '5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine', 'EGIS-5645', '2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine', '5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine', 'AI3-23935', 'Pyrimidine, 2,4-diamino-5-veratryl-', 'NSC-408735', 'CHEBI:123115', '2,4-Pyrimidinediamine, 5-[(3,4-dimethoxyphenyl)methyl]-', '5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine', 'CHEMBL19633', '7KVX81XA87', 'DTXSID2046200', '5-(3,4-Dimethoxybenzyl)-2,4-pyrimidinediamine', 'MFCD00057349', 'NSC408735', '2,4-Pyrimidinediamine, 5-((3,4-dimethoxyphenyl)methyl)-', 'NCGC00160517-01', 'BW-49210', 'Diaveridine 10 microg/mL in Acetonitrile', 'BW-49-210', 'DTXCID0026200', 'Diaveridinum [INN-Latin]', 'Diaveridina [INN-Spanish]', 'CAS-5355-16-8', 'Diaveridine [USAN:INN:BAN]', 'CCRIS 3784', 'EGIS 5645', 'EINECS 226-333-3', 'NSC 408735', 'BRN 0258464', 'UNII-7KVX81XA87', 'Diverdine', 'DIAVERIDINE [MI]', 'DIAVERIDINE [INN]', 'Diaveridine (USAN/INN)', 'DIAVERIDINE [USAN]', 'Epitope ID:119685', 'DIAVERIDINE [MART.]', 'SCHEMBL93896', 'DIAVERIDINE [USP-RS]', ""2,4-Diamino-5-(3',4'-dimethoxybenzyl)pyrimidine"", '5-25-13-00391 (Beilstein Handbook Reference)', 'MLS004712092', '2,4-dimethoxybenzyl)pyrimidine', 'CCRIS-3784', 'Pyrimidine,4-diamino-5-veratryl-', 'HMS3264I16', 'Pharmakon1600-01502300', 'HY-B1902', 'Tox21_111866', 'BDBM50138691', 'NSC759634', 's5200', 'AKOS005530708', 'Tox21_111866_1', 'CCG-213021', 'NSC-759634', '2, 5-[(3,4-dimethoxyphenyl)methyl]-', 'NCGC00160517-02', 'NCGC00160517-03', 'AC-12110', 'AS-56306', 'BW 49210', 'SMR002529995', 'CS-0013961', 'FT-0603089', 'NS00000684', '210U49', 'D03771', 'D81857', 'AB01562957_01', 'Diaveridine, VETRANAL(TM), analytical standard', 'EN300-7440332', '5-(3,4-Dimethoxybenzyl)-2,4-pyrimidinediamine #', 'A829660', 'SR-01000939849', ""2,4-diamino-5-(3',4'-dimethoxybenzyl) pyrimidine"", ""2,4-diamino-5-(3',4'-dimethoxybenzyl)-pyrimidine"", 'Diaveridine, analytical standard, >=99.0% (TLC)', 'SR-01000939849-2', 'W-105726', 'Q27212503', 'Z2681892420', 'Diaveridine, United States Pharmacopeia (USP) Reference Standard', 'KUP', 'BBL009897', 'STK711076', 'DIAVERIDINE', 'Diaveridine', '5355-16-8']"	260.127326	-0.5464599999999982	positive	mcebio	pluskal_mce_1D1_G14_id
VLCYCQAOQCDTCN-UHFFFAOYSA-N	VLCYCQAOQCDTCN	NCCCC(N)(C(=O)O)C(F)F	NCCCC(N)(C(=O)O)C(F)F	EFLORNITHINE	['EFLORNITHINE', '70052-12-9', 'Difluoromethylornithine', 'Ornidyl', 'dfmo', '2-(Difluoromethyl)ornithine', '2,5-diamino-2-(difluoromethyl)pentanoic acid', 'Eflornithinum', 'Eflornitina', 'Vaniqa', '67037-37-0', 'alpha-Difluoromethylornithine', '2-(Difluoromethyl)-DL-ornithine', 'Difluromethylornithine', 'N-Difluoromethylornithine', 'alpha-(Difluoromethyl)-DL-ornithine', 'DFMO (growth regulator)', 'Ornithine, 2-(difluoromethyl)-', 'Eflornithinum [Latin]', 'DL-alpha-(Difluoromethyl)ornithine', 'DL-Ornithine, 2-(difluoromethyl)-', 'Eflornithine free base', 'RMI 71782', 'CCRIS 3295', 'UNII-ZQN1G5V6SR', 'ZQN1G5V6SR', 'BRN 2250529', 'Eflornithine (INN)', 'CHEBI:41948', 'alpha,delta-Diamino-alpha-(difluoromethyl)valeric acid', 'HSDB 7923', 'DL-.alpha.-Difluoromethylornithine', '70052-12-9 (free base)', 'RFI 7178', 'MDL 71782', 'CHEMBL830', 'DFMO HCl', '70050-56-5', 'DTXSID3020467', '2-(difluoromethyl)ornithine (DMFO)', 'NSC337250', 'Eflornithinum (Latin)', 'Eflornitina [Spanish]', 'EFLORNITHINE [INN]', '2,5-diamino-2-(difluoromethyl)pentanoic acid.', '.alpha.-DFMO HCl', 'Eflornithine [INN:BAN]', '(RS)-2,5-diamino-2-(difluoromethyl)pentanoic acid', 'DL-alpha-Difluoromethylornithine', 'DL-Ornithine, monohydrochloride', 'alpha-DFMO', 'NSC-337250', 'L-DFMO;L-RMI71782;L-alpha-difluoromethylornithine', '(-)-2-Difluoromethylornithine', 'SR-01000076229', '(RS)-eflornithine', 'EFLORNITHINE [MI]', 'alpha difluoromethylornithine', 'EFLORNITHINE [VANDF]', 'Lopac0_000429', 'SCHEMBL26327', 'alpha-difluoromethyl ornithine', 'alpha Difluoromethyl Ornithine', 'DTXCID70467', 'EFLORNITHINE [WHO-DD]', 'Ornithine, alpha-Difluoromethyl', 'GTPL5176', '2-(difluoromethyl)-L-ornithine', 'DL alpha Difluoromethylornithine', 'EFLORNITHINE [EMA EPAR]', 'alpha-difluoromethyl-dl-ornithine', 'D11AX16', 'P01CX03', 'BCP10516', 'HY-B0744', 'BDBM50028197', 'HSCI1_000267', 'MFCD00221766', '.ALPHA.-DIFLUOROMETHYLORNITHINE', 'AKOS006281180', 'CCG-204521', 'DB06243', 'SDCCGSBI-0050414.P002', 'NCGC00015316-02', 'NCGC00015316-03', 'NCGC00015316-06', 'NCGC00015316-15', 'NCGC00162152-01', '2-difluoromethyl-2,5-diaminopentanoic acid', 'NS00006082', 'C07997', 'D07883', 'EN300-150187', 'L-DFMO;L-RMI71782;L--difluoromethylornithine', 'A936641', 'Q424751', 'SR-01000076229-10', 'L-alpha-Difluoromethylornithine', 'Iwilfin', 'DB-055371', 'FT-0630795', 'FT-0720946', 'FT-0775156', '2-(difluoromethyl)-2,5-diaminopentanoic acid;', 'DFMO;MDL71782;RMI71782;|A-difluoromethylornithine', '96020-91-6', 'Eflornithine (hydrochloride hydrate)', 'Eflornithine hydrochloride hydrate', 'Eflornithine hydrochloride monohydrate', 'Eflornithine HCl', 'MDL 71,782 A', 'Eflornithine HCl hydrate', 'Eflornithine hydrochloride [USAN]', 'difluoromethylornithine hydrochloride hydrate', '2-(Difluoromethyl)-DL-ornithine monohydrochloride, monohydrate', '4NH22NDW9H', 'L-Eflornithine monohydrochloride', 'DTXSID4045765', '2,5-diamino-2-(difluoromethyl)pentanoic acid hydrate hydrochloride', '2,5-Diamino-2-(difluoromethyl)pentanoic acid hydrochloride hydrate', 'MDL-71782A', '96020-91-6 (HCl hydrate)', 'MDL-71782-A', 'RMI-71782-A', 'DL-Ornithine, 2-(difluoromethyl)-, monohydrochloride, monohydrate', 'Eflornithine hydrochloride (USAN)', 'DTXCID801477074', 'eflornithine ,eflornithine hydrochloride hydrate', 'CAS-96020-91-6', 'NCGC00093850-01', 'RMI-71782', 'DFMO hydrochloride hydrate', 'UNII-4NH22NDW9H', 'Eflornithinehydrochloridehydrate', 'Eflornithine hydrochloride, hydrate', 'Vaniqa (TN)', 'CPP-1X', 'SCHEMBL4510', '2-(Difluoromethyl)ornithine hydrochloride hydrate', 'MLS006011949', '2-(Difluoromethyl)-DL-ornithine Hydrochloride Hydrate', 'CHEBI:4762', 'CHEMBL1201037', 'HY-B0744B', 'MDL-71782 hydrochloride hydrate', 'RMI-71782 hydrochloride hydrate', 'S4582 Eflornithine  hydrochloride', 'BCP11753', 'Tox21_111224', '2,5-diamino-2-(difluoromethyl)pentanoic acid;hydrate;hydrochloride', 'MFCD00242734', 's4582', 'Eflornithine (hydrochloride, hydrate)', 'AKOS022182099', 'Tox21_111224_1', '(RS)-eflornithine hydrochloride hydrate', 'AC-5497', 'CCG-266847', 'CS-3601', 'H-a-Difluoro-Me-DL-Orn-OH HCl H2O', 'NCGC00015316-05', 'alpha-Difluoromethylornithine hydrochloride', 'AS-17855', 'EFLORNITHINE HYDROCHLORIDE [MART.]', 'EFLORNITHINE HYDROCHLORIDE [VANDF]', 'SMR002530351', 'EFLORNITHINE HYDROCHLORIDE [USP-RS]', 'EFLORNITHINE HYDROCHLORIDE [WHO-DD]', 'FT-0650151', 'a-difluoromethylornithine hydrochloride hydrate', 'D00829', 'EFLORNITHINE HYDROCHLORIDE [ORANGE BOOK]', 'EN300-122358', 'F20612', 'A845532', 'EFLORNITHINE HYDROCHLORIDE MONOHYDRATE [MI]', 'Q27260247', 'Z1550675464', '(4-METHYLSULFANYL-PHENYL)-PHOSPHONICACIDDIETHYLESTER', '2-difluoromethyl-2,5-diaminopentanoic acid monohydrate hydrochloride', '2-difluoromethyl-2,5-diamino-pentanoic acid monohydrate monohydrochloride', 'DL-alpha-Difluoromethylornithine hydrochloride hydrate, solid, >=97% (NMR)', '2,5-DIAMINO-2-(DIFLUOROMETHYL)PENTANOIC ACID, MONOHYDROCHLORIDE, MONOHYDRATE', 'DFMO hydrochloride hydrate;MDL-71782 hydrochloride hydrate;RMI-71782 hydrochloride hydrate;|A-difluoromethylornithine hydrochloride hydrate', 'DFMO hydrochloride hydrate; MDL-71782 hydrochloride hydrate; RMI-71782 hydrochloride hydrate; α-difluoromethylornithine hydrochloride hydrate', 'EFLORNITHINE', 'Eflornithine (hydrochloride hydrate)', '96020-91-6']	182.086684	-0.2274999999999994	both	mcebio	pluskal_mce_1D1_G14_id
DSYDHTCEVHUCPE-KGENOOAVSA-N	DSYDHTCEVHUCPE	Cc1ccccc1N1C(=O)C(=Cc2ccc(OCc3cc(C(=O)O)ccc3)cc2)C(=O)NC1=S	Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3cc(C(=O)O)ccc3)cc2)C(=O)NC1=S	LTV-1	['LTV-1', '347379-29-7', '3-[(4-{(E)-[1-(2-methylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)methyl]benzoic acid', '3-[[4-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid', 'SMSF0016897', 'XNA37929', 'STK193125', 'STK629364', 'AKOS000324663', 'AKOS005561671', 'CB14433', 'CS-4927', 'HY-18667', 'MS-28743', 'BIM-0011155.P001', 'F85267', '3-[(4-{(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene]methyl}phenoxy)methyl]benzoic acid', 'LTV-1', 'LTV-1', '347379-29-7']	472.109293	3.0416600000000003	missing	mcebio	pluskal_mce_1D1_G14_id
KGPYBLOBHQLIET-OAHLLOKOSA-N	KGPYBLOBHQLIET	CC(=O)Nc1cc(C(=O)NC(C)c2cccc3ccccc23)c(C)cc1	CC(=O)Nc1cc(C(=O)N[C@H](C)c2cccc3ccccc23)c(C)cc1	PLpro inhibitor	['PLpro inhibitor', '1093070-14-4', '(R)-5-acetamido-2-methyl-N-(1-(naphthalen-1-yl)ethyl)benzamide', '5-acetamido-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide', '5-ACETAMIDO-2-METHYL-N-[(1R)-1-(NAPHTHALEN-1-YL)ETHYL]BENZAMIDE', 'HY-17542', 'KOM70144', 'CHEMBL551592', 'SCHEMBL1321745', 'BDBM31523', 'CHEBI:167314', '5-N-Acetylamino-2-methyl-N-[(R)-1-(1-naphthyl)ethyl]benzamide', 'EX-A4337', 'AKOS015840267', 'AKOS015924277', 'NCGC00188641-01', 'NCGC00188641-04', 'MS-25329', 'Naphthalene and Benzamide Derivative, 24', 'S0515', 'Z3234806301', '5-(acetylamino)-2-methyl-N-[(1R)-1-(1-naphthalenyl)ethyl]benzamide', 'Benzamide, 5-(acetylamino)-2-methyl-N-[(1R)-1-(1-naphthalenyl)ethyl]-', 'PLpro inhibitor', 'PLpro inhibitor', '1093070-14-4']	346.168128	3.624460000000002	both	mcebio	pluskal_mce_1D1_G14_id
OKTGXQMSOIQCTJ-HXUWFJFHSA-N	OKTGXQMSOIQCTJ	COc1ccc(CCC(=O)N(c2nccc3ccccc23)C2CCCNC2)cc1	COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1	R-IMPP	['R-IMPP', '2133832-83-2', '(R)-N-(isoquinolin-1-yl)-3-(4-methoxyphenyl)-N-(piperidin-3-yl)propanamide', 'CHEMBL4128250', '2133832-83-2 (free base)', 'RIMPP; R IMPP', '(R)-IMPP', '(R)-IMPP?', 'SCHEMBL24176574', 'BCP29244', 'EX-A4456', 'BDBM50275436', 'AKOS037648891', 'CS-7579', 'BS-15961', 'HY-101354', 'D84117', 'N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide', 'N-(isoquinolin-1-yl)-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide', 'PF-00932239', 'R-IMPP', 'R-IMPP', '2133832-83-2']	389.210327	2.635050000000001	positive	mcebio	pluskal_mce_1D1_G14_id
HJORMJIFDVBMOB-UHFFFAOYSA-N	HJORMJIFDVBMOB	COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1	COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1	rolipram	['rolipram', '61413-54-5', '(R,S)-rolipram', 'ZK 62711', '(+/-)-Rolipram', 'Rolipramum [Latin]', '4-(3-(cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one', '4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-2-pyrrolidinone', 'Rolipramum', '4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one', 'Adeo', 'ZK-62711', '4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one', '4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone', '4-(3-Cyclopentyloxy-4-methoxyphenyl)-2-pyrrolidone', 'CHEMBL63', 'NSC-760125', 'SB 95952', 'MLS000069691', 'ZK 62 711', '2-Pyrrolidinone, 4-[3-(cyclopentyloxy)-4-methoxyphenyl]-', 'DTXSID3044124', 'CHEBI:104872', 'K676NL63N7', 'SB-95952', 'SMR000058510', 'ZK-62771', '(R,S)-Rolipram;SB 95952;ZK 62711', '4-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinon', '4-(3-Cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one', 'DTXCID1024124', '2-Pyrrolidinone, 4-(3-(cyclopentyloxy)-4-methoxyphenyl)-', '(4R)-4-[3-(Cyclopentyloxy)-4 Methoxyphenyl)pyrrolidin-2-one', 'Rolipram [USAN:INN]', 'R-(-)-Rolipram', '[3H]rolipram', '[3H]-rolipram', 'SR-01000000162', 'EINECS 262-771-1', 'BRN 1588548', '(4S)-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-pyrrolidin-2-one', 'UNII-K676NL63N7', '(plusmn)-rolipram', 'NCGC00016899-01', 'CAS-61413-54-5', 'ME-3167', 'ROLIPRAM [USAN]', 'ROLIPRAM [INN]', 'ROLIPRAM [JAN]', 'ROLIPRAM [MI]', 'Opera_ID_1749', 'Prestwick0_000924', 'Prestwick1_000924', 'Prestwick2_000924', 'Prestwick3_000924', 'ROLIPRAM [MART.]', 'ROLIPRAM [WHO-DD]', 'UPCMLD-DP110', 'Lopac0_001072', 'SCHEMBL27930', 'BSPBio_000828', 'BSPBio_001356', 'KBioGR_000076', 'KBioSS_000076', 'Rolipram (JAN/USAN/INN)', 'MLS000758273', 'MLS000759531', 'MLS001146912', 'MLS001424084', 'MLS006010272', 'SPBio_003007', '(+)-Rolipram; (S)-Rolipram', 'BPBio1_000912', 'GTPL5260', 'GTPL5313', '4-[3-(cyclopentoxy)-4-methoxy-phenyl]pyrrolidin-2-one', 'UPCMLD-DP110:001', 'UPCMLD-DP110:002', 'BDBM14361', 'KBio2_000076', 'KBio2_002644', 'KBio2_005212', 'KBio3_000151', 'KBio3_000152', 'Bio2_000076', 'Bio2_000556', 'HMS1361D18', 'HMS1570J10', 'HMS1791D18', 'HMS1989D18', 'HMS2051N15', 'HMS2090J16', 'HMS2097J10', 'HMS2232F06', 'HMS3263G06', 'HMS3267A05', 'HMS3369J08', 'HMS3393N15', 'HMS3402D18', 'HMS3411F08', 'HMS3654P06', 'HMS3655J21', 'HMS3675F08', 'HMS3714J10', 'Pharmakon1600-01505683', 'BCP21910', 'BCP23388', 'Tox21_110672', 'Tox21_501072', 'HB2896', 'MFCD00270906', 'NSC760125', 'Rolipram, solid, >=98% (HPLC)', 's1430', 'Rolipram - CAS 61413-54-5', 'AKOS015959793', 'Tox21_110672_1', 'CCG-100965', 'CCG-205149', 'CS-1754', 'DB01954', 'KS-1400', 'LP01072', 'NC00215', 'NSC 760125', 'SB12922', 'SDCCGSBI-0051042.P003', 'IDI1_033826', 'NCGC00015898-03', 'NCGC00015898-04', 'NCGC00015898-05', 'NCGC00015898-06', 'NCGC00015898-07', 'NCGC00015898-08', 'NCGC00015898-09', 'NCGC00015898-11', 'NCGC00015898-12', 'NCGC00015898-15', 'NCGC00015898-31', 'NCGC00089796-02', 'NCGC00089796-04', 'NCGC00089796-05', 'NCGC00089796-06', 'NCGC00089796-07', 'NCGC00089796-08', 'NCGC00261757-01', 'AC-32927', 'HY-16900', 'SBI-0051042.P002', 'DB-080675', 'AB00513966', 'EU-0101072', 'NS00034678', 'R0110', 'SW196583-4', 'D01783', 'R 6520', 'AB00384360-17', 'AB00384360_19', 'A847969', 'Q410285', '4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidinone', 'SR-01000000162-3', 'SR-01000000162-4', 'SR-01000000162-5', 'SR-01000000162-9', '4-[3-Cyclopentyloxy-4-methoxyphenyl]-2-pyrrolidinone', 'BRD-A34255068-001-04-8', 'BRD-A34255068-001-26-1', 'SR-01000000162-12', '4-(3-cyclopentyloxy-4-methoxy-phenyl)pyrrolidin-2-one', '4-(3-cyclopentyloxy-4-methoxyphenyl)-pyrrolidin-2-one', '4-(3-CYCLOPENTYLOXY-4-METHOXYPHENYL)PYRROLIDONE', '4-[4-Methoxy-3-(cyclopentyloxy)phenyl]-2-pyrrolidinone', '2-Pyrrolidinone, 4-[3-(cyclopentyloxy)-4-methoxyphenyl]- (9CI)', 'C16H21NO3', 'FT-0738515', '(R,S)-Rolipram; SB 95952; ZK 62711', 'rolipram', 'Rolipram', '61413-54-5']	275.152144	1.64057	positive	mcebio	pluskal_mce_1D1_G14_id
ZJDCGVDEEHWEIG-UHFFFAOYSA-N	ZJDCGVDEEHWEIG	COc1cc2c(cc1)C(c1cc(Cl)c(Cl)cc1)CN(C)C2	COc1cc2c(cc1)C(c1cc(Cl)c(Cl)cc1)CN(C)C2	Diclofensine	['Diclofensine', '67165-56-4', '4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline', 'Diclofensine [INN]', 'Ro 8-4650', '4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline', 'CHEMBL287257', 'Diclofensine (Ro 8-4650)', '09HKW863J6', 'J1.874.218G', 'Diclofensina', 'Diclofensinum', 'Moxifensin', 'Ro 8-4650 Hydrochloride', 'Isoquinoline, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl-', 'C17H17Cl2NO', 'Diclofensinum [INN-Latin]', 'Diclofensina [INN-Spanish]', 'UNII-09HKW863J6', 'DICLOFENSINE,(+)', 'DICLOFENSINE,(-)', 'MLS006009990', 'DICLOFENSINE [WHO-DD]', 'SCHEMBL739002', 'DTXSID30867264', 'ZJDCGVDEEHWEIG-UHFFFAOYSA-N', 'BCPP000259', 'BCP02701', 'BDBM50021895', 'HY-18610A', 'MFCD00865459', 'AKOS015998997', 'BCP9000606', 'CS-3485', '(+-)-4-(3,4-Dichlorphenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisochinolin', 'NCGC00346439-01', 'AS-56426', 'SMR004701065', 'SY297713', 'DB-324729', 'NS00017671', 'A846164', 'Q5273862', '4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline', '4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline;', '(+-)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline', '(+/-)-4-(3,4-DICHLOROPHENYL)-1,2,3,4-TETRAHYDRO-7-METHOXY-2-METHYLISOQUINOLINE', '(-)-4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline', '4-(3,4-Dichloro-phenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline', '4-(3,4-Dichloro-phenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline(Diclofensive)', 'ISOQUINOLINE, 4-(3,4-DICHLOROPHENYL)-1,2,3,4-TETRAHYDRO-7-METHOXY-2-METHYL-, (+/-)-', 'Isoquinoline,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl-,hydrochloride(1:1)', 'Diclofensine;Ro 8-4650;4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline', '34041-84-4', 'Diclofensine (hydrochloride)', 'Diclofensine hydrochloride', 'Diclofensine HCl', 'Ro-84650', '4-(3,4-Dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride', 'Diclofensine hydrochloride [MART.]', 'Diclofensine-d3Hydrochloride', '8U71XY6JQK', 'RO-8-4650', '(+/-)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline hydrochloride', '4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline hydrochloride', 'Isoquinoline, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl-, hydrochloride', '79234-32-5', '4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride', 'Moxifensine hydrochloride', 'UNII-8U71XY6JQK', 'Ro 8-4650-001', 'MLS006010825', 'SCHEMBL11797224', 'DTXSID301000351', 'MFCD18909655', 'AKOS022172883', 'CS-3484', 'HY-18610', 'MS-25645', 'SMR004701754', 'FT-0666649', 'J-019434', 'Q27271025', 'Diclofensine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '4-(3,4-Dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline--hydrogen chloride (1/1)', 'ISOQUINOLINE, 4-(3,4-DICHLOROPHENYL)-1,2,3,4-TETRAHYDRO-7-METHOXY-2-METHYL-, HYDROCHLORIDE, (+/-)-', 'rac.-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline hydrochloride', 'Diclofensine', 'Diclofensine (hydrochloride)', '34041-84-4']	321.06872	3.952760000000004	positive	mcebio	pluskal_mce_1D1_G14_id
LHGWWAFKVCIILM-LAQKFSSHSA-N	LHGWWAFKVCIILM	CCC(C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1	CC[C@@H](C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1	XL888	['XL888', '1149705-71-4', 'Xl-888', 'CHEMBL2204502', '2-[[(2R)-butan-2-yl]amino]-4-N-[8-[5-(cyclopropanecarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide', 'SCHEMBL2425587', 'EX-A1668', 'ZVB70571', 'BDBM50486033', 'NSC772351', 's7122', 'CCG-269719', 'NSC-772351', 'NCGC00386261-01', 'HY-13313', 'CS-0003194', 'SW219489-1', '5-(((R)-sec-butyl)amino)-N1-(8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl)-2-methylterephthalamide', '5-[(2R)-BUTAN-2-YLAMINO]-N1-[8-(5-CYCLOPROPANECARBONYLPYRIDIN-2-YL)-8-AZABICYCLO[3.2.1]OCTAN-3-YL]-2-METHYLBENZENE-1,4-DICARBOXAMIDE', '1,4-Benzenedicarboxamide, N1-[(3-endo)-8-[5-(cyclopropylcarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-3-yl]-2-methyl-5-[[(1R)-1-methylpropyl]amino]-', 'XL888', 'XL888', '1149705-71-4']	503.28964	3.241760000000002	both	mcebio	pluskal_mce_1D1_G14_id
QDWKGEFGLQMDAM-ULJHMMPZSA-N	QDWKGEFGLQMDAM	CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cc(-c2csc(-c4ccccc4)n2)cc3)c1C	Amcasertib	['Amcasertib', 'Amcasertib [INN]', 'BBI503', 'BBI-503', '1129403-56-0', 'Amcasertib [USAN]', 'Amcasertib [USAN:INN]', 'UNII-GLY8ABW25V', 'GLY8ABW25V', '1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((1,2-dihydro-2-oxo-5-(2-phenyl-4-thiazolyl)-3H-indol-3-ylidene)methyl)-2,4-dimethyl-', 'N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide', '1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[[1,2-dihydro-2-oxo-5-(2-phenyl-4-thiazolyl)-3H-indol-3-ylidene]methyl]-2,4-dimethyl-', 'Amcasertib (USAN/INN)', 'AMCASERTIB [WHO-DD]', 'CHEMBL3707349', 'SCHEMBL13028337', 'DB14866', 'AC-32582', 'D10903', 'Q27279170', '(Z)-N-(2-(diethylamino)ethyl)-2,4-dimethyl-5-((2-oxo-5-(2-phenylthiazol-4-yl)indolin-3-ylidene)methyl)-1H-pyrrole-3-carboxamide', 'N-(2-(Diethylamino)ethyl)-2,4-dimethyl-5-((2-oxo-5-(2-phenylthiazol-4-yl)indolin-3-ylidene)methyl)-1H-pyrrole-3-carboxamide', 'J3.505.098A', 'Amcasertib', 'Amcasertib', '1129403-56-0']	539.235496	4.572140000000004	both	mcebio	pluskal_mce_1D1_G15_id
PSPGQHXMUKWNDI-UHFFFAOYSA-N	PSPGQHXMUKWNDI	Cc1c(C)c2c(NC(=O)CN3CCCC3=O)c3c(CCCC3)nc2o1	Cc1c(C)c2c(NC(=O)CN3CCCC3=O)c3c(CCCC3)nc2o1	Coluracetam	['Coluracetam', '135463-81-9', 'N-(2,3-dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl)-2-(2-oxopyrrolidin-1-yl)acetamide', 'MKC-231', 'bci-540', 'Coluracetam [INN]', 'V6FL6O5GR7', '2-(2-Oxypyrrolidin-1-yl)-N-(2,3-dimethyl-5,6,7,8-tetrahydrofuro(2,3-b)quinolin-4-yl)acetoamide', 'N-(2,3-Dimethyl-5,6,7,8-tetrahydrofuro(2,3-b)quinolin-4-yl)-2-(2-oxopyrrolidin-1-yl)acetamide', 'N-{2,3-DIMETHYL-5H,6H,7H,8H-FURO[2,3-B]QUINOLIN-4-YL}-2-(2-OXOPYRROLIDIN-1-YL)ACETAMIDE', 'UNII-V6FL6O5GR7', 'MKC 231', 'CHEMBL37935', 'SCHEMBL194780', 'DTXSID60159386', 'EX-A739', 'Coluracetam;MKC-231;BCI-540', 'HMS3886I15', 'AMY32492', 'BCP07168', 'MFCD00901416', 's5222', 'AKOS015842255', 'CCG-267931', 'NCGC00378715-01', 'AC-31948', 'DS-14004', 'HY-17553', 'C3689', 'FT-0697594', 'NS00067957', 'A857829', 'J-690145', 'Q3683872', '1-Pyrrolidineacetamide, 2-oxo-N-(5,6,7,8-tetrahydro-2,3-dimethylfuro(2,3-b)quinolin-4-yl)-', 'N-(2,3-dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl)-2-(2-oxo-1-pyrrolidinyl)acetamide', 'N-(2,3-Dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl)-2-(2-oxopyrroli din-1-yl)acetamide', 'Coluracetam', 'Coluracetam', '135463-81-9']	341.173942	1.85647	both	mcebio	pluskal_mce_1D1_G15_id
CMYCCJYVZIMDFU-UHFFFAOYSA-N	CMYCCJYVZIMDFU	C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1	C=CCN(C)CCCCCCOc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1	Ro 48-8071	"['Ro 48-8071', '161582-11-2', '[4-({6-[allyl(methyl)amino]hexyl}oxy)-2-fluorophenyl](4-bromophenyl)methanone', 'Ro-48-8071', 'Ro48-8071', 'YDR69X9Q9M', 'R048-8071', '(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone', 'CHEMBL304858', '(4-BROMOPHENYL)[3-FLUORO-4-[[6-(METHYL-2-PROPENYLAMINO)HEXYL]OXY]PHENYL]-METHANONE', '1gsz', '(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone', '(4-[6-(allyl-methyl-amino)-hexyloxy]-2-fluoro-phenyl)-(4-bromo-phenyl)-methanone', '[4-[6-(allyl-methyl-amino)-hexyloxy]-2-fluoro-phenyl]-(4-bromo-phenyl)-methanone', '{4-[6-(Allyl-methyl-amino)-hexyloxy]-2-fluoro-phenyl}-(4-bromo-phenyl)-methanone', 'compound 2 [PMID: 22533316]', 'Methanone, (4-bromophenyl)[2-fluoro-4-[[6-(methyl-2-propenylamino)hexyl]oxy]phenyl]-,(2E)-2-butenedioate', 'UNII-YDR69X9Q9M', ""(4'-(6-Allylmethylaminohexyloxy)-2'-fluorophenyl)-4-(4-bromophenyl)methanone fumarate"", 'GTPL6710', 'SCHEMBL3674881', 'DTXSID90870077', 'CHEBI:101064', 'CMYCCJYVZIMDFU-UHFFFAOYSA-N', 'HMS3649J22', 'HMS3743C21', 'BCP30557', 'BDBM50128065', 'AKOS025294639', 'CS-3518', 'DB02016', 'NCGC00165878-01', 'NCGC00165878-02', 'HY-18630', 'NS00018037', 'SR-01000946731', 'J-009841', 'SR-01000946731-1', 'Q27088590', 'N-allyl-6-(4-(4-bromobenzoyl)-3-fluorophenoxy)-N-methylhexan-1-aminium', '(4-bromophenyl)-[2-fluoro-4-[6-(methyl-prop-2-enylamino)hexoxy]phenyl]methanone', '(4-Bromophenyl)[2-fluoro-4-[[6-(methyl-2-propenylamino)hexyl]oxy]phenyl]methanone', '[4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone', 'Methanone, (4-bromophenyl)(2-fluoro-4-((6-(methyl-2-propenylamino)hexyl)oxy)phenyl)-', 'Methanone, (4-bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]-', 'Ro 488071; Ro488071; Ro-488071; Ro 488071; Ro-488071', 'A14203', '189197-69-1', 'Ro 48-8071 (fumarate)', 'Ro 48-8071 fumarate', 'Ro-48-8071 fumarate', 'Ro48-8071fumarate', '7YBF6VZ4ML', 'CHEMBL324162', '(4-((6-(Allyl(methyl)amino)hexyl)oxy)-2-fluorophenyl)(4-bromophenyl)methanone fumarate', '(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;(E)-but-2-enedioic acid', 'Methanone, (4-bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]-, (2E)-2-butenedioate (1:1)', 'Methanone, (4-bromophenyl)(2-fluoro-4-((6-(methyl-2-propenylamino)hexyl)oxy)phenyl)-,(2E)-2-butenedioate', 'MFCD05865242', 'UNII-7YBF6VZ4ML', 'Ro48-8071 fumarate', 'C27H31BrFNO6', 'SCHEMBL3189902', 'SCHEMBL4437311', 'EX-A532', 'CHEBI:101097', 'BCP13405', 'HY-18630A', 'AKOS025142107', 'CS-3519', ""[4'-[6-(Allylmethylamino)hexyloxy]-4-bromo-2'-fluorobenzophenone fumarate (1:1)"", 'AC-35981', 'AS-57113', 'A14321', 'A880467', 'J-012205', 'Q27177295', '(4-Bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]methanone', '(2E)-but-2-enedioic acid; {6-[4-(4-bromobenzoyl)-3-fluorophenoxy]hexyl}(methyl)(prop-2-en-1-yl)amine', '(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone (2E)-but-2-enedioate', '(4-Bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]methanone (2E)-2-butenedioate', '(4-Bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]methanone (2E)-2-butenedioate (1:1)', '6-[4-(4-bromobenzoyl)-3-fluorophenoxy]-N-methyl-N-(prop-2-en-1-yl)hexan-1-aminium (2E)-3-carboxyprop-2-enoate', 'Methanone, (4-bromophenyl)[2-fluoro-4-[[6-(methyl-2-propenylamino)hexyl]oxy]phenyl]-, (E)-2-butenedioate (1:1)', 'Ro 48-8071', 'Ro 48-8071 (fumarate)', '189197-69-1']"	447.120919	5.304370000000006	positive	mcebio	pluskal_mce_1D1_G15_id
GACQNUHFDBEIQH-HNNXBMFYSA-N	GACQNUHFDBEIQH	Cc1ncc(-c2nc3c4c(cnc3cc2)n(C)c(=O)n4C2CCN(C(=O)C(C)O)CC2)cc1	Cc1ncc(-c2nc3c4c(cnc3cc2)n(C)c(=O)n4C2CCN(C(=O)[C@H](C)O)CC2)cc1	PF-04979064	['PF-04979064', '1220699-06-8', '2H-Imidazo(4,5-C)(1,5)naphthyridin-2-one, 1,3-dihydro-1-(1-((2S)-2-hydroxy-1-oxopropyl)-4-piperidinyl)-3-methyl-8-(6-methyl-3-pyridinyl)-', '5PO9J9ZC3X', 'CHEMBL2331664', 'PF-04879064', '1-{1-[(2s)-2-Hydroxypropanoyl]piperidin-4-Yl}-3-Methyl-8-(6-Methylpyridin-3-Yl)-1,3-Dihydro-2h-Imidazo[4,5-C][1,5]naphthyridin-2-One', 'UNII-5PO9J9ZC3X', '4hvb', 'PF04979064', 'SCHEMBL2288938', 'BCP06871', 'EX-A1855', 'BDBM50428107', 'AKOS030526079', 'CS-5697', 'NCGC00387037-01', 'AC-36214', 'AS-16327', 'HY-100398', 'F85400', 'A899011', 'US8791131, 257', 'PF-04979064, >=98% (HPLC)', 'Q27262701', '(S)-1-(1-(2-hydroxypropanoyl)piperidin-4-yl)-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one', '(S)-1-(1-(2-hydroxypropanoyl)piperidin-4-yl)-3-methyl-8-(6-methylpyridin-3-yl)-1H-imidazo[4,5-c][1,5]naphthyridin-2(3H)-one', '1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-8-(6-methylpyridin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one', '1-{1-[(2S)-2-HYDROXYPROPANOYL]PIPERIDIN-4-YL}-3-METHYL-8-(6-METHYLPYRIDIN-3-YL)IMIDAZO[4,5-C]1,5-NAPHTHYRIDIN-2-ONE', '19P', 'PF-04979064', 'PF-04979064', '1220699-06-8']	446.206639	1.80624	positive	mcebio	pluskal_mce_1D1_G15_id
OETLNMOJNONWOY-LBPRGKRZSA-N	OETLNMOJNONWOY	Cc1c2[nH]c(=O)c3c(ccs3)c2c(-c2ccc(C(C)CN)cc2)c(O)c1	Cc1c2[nH]c(=O)c3c(ccs3)c2c(-c2ccc([C@@H](C)CN)cc2)c(O)c1	OTS514	['OTS514', '1338540-63-8', 'OTS-514', '(R)-9-(4-(1-aminopropan-2-yl)phenyl)-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one', '9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one', '9-[4-[(1R)-2-Amino-1-methylethyl]phenyl]-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one', 'C21H20N2O2S', '9-{4-[(2R)-1-aminopropan-2-yl]phenyl}-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one', 'OTS514HCl', 'SCHEMBL2549909', 'CHEMBL3672295', 'OETLNMOJNONWOY-LBPRGKRZSA-N', 'AMY31046', 'BCP23870', 'BCP28892', 'EX-A1466', 'OTS514 ; OTS 514', 'AKOS030526419', 'CS-5047', 'AC-35462', 'BS-15210', 'HY-18621', 'C72348', 'OTS 514 hydrochloride;OTS-514 hydrochloride;OTS514 HCl;OTS-514 HCl;OTS 514 HCl', 'OTS514', 'OTS514', '1338540-63-8']	364.124549	3.5772200000000014	both	mcebio	pluskal_mce_1D1_G15_id
QCVNMNYRNIMDKV-QGZVFWFLSA-N	QCVNMNYRNIMDKV	O=C1CC2(C(=O)N1)C(=O)N(Cc1c(F)cc(Br)cc1)C(=O)c1cccn12	O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1c(F)cc(Br)cc1)C(=O)c1cccn12	Ranirestat	"['Ranirestat', '147254-64-6', 'AS-3201', 'Ranirestat [INN]', 'Z26P56GFTV', 'CHEMBL334830', ""(3R)-2'-[(4-bromo-2-fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone"", ""(3R)-2'-(4-Bromo-2-fluorobenzyl)spiro(pyrrolidine-3,4'(1'H)-pyrrolo(1,2-a)pyrazine)-1',2,3',5(2'H)-tetrone"", ""(R)-2'-(4-bromo-2-fluorobenzyl)-1'H-spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5(2'H)-tetraone"", 'UNII-Z26P56GFTV', 'AS 3201', 'SX 3201', 'Ranirestat (JAN/INN)', 'RANIRESTAT [JAN]', 'RANIRESTAT [WHO-DD]', 'SCHEMBL498993', 'Ranirestat, >=97% (HPLC)', 'DTXSID80163642', 'BCP14386', 'BDBM50067407', 'AKOS030526562', 'DB05327', 'SB17385', 'SX-3201', 'NCGC00484081-01', ""(R)-(-)-2-(4-Bromo-2-fluorobenzyl)-1,2,3,4-tetrahydropyrrolo(1,2-a)pyrazine-4-spiro-3'-pyrrolidine-1,2',3,5'-tetrone"", ""2-(4-bromo-2-fluorobenzyl)-1,2,3,4-tetrahydropyrrolo(1,2-a)pyrazine-4-spiro-3'-pyrrolidine-1.2',3,5'-tetrone"", 'HY-15314', 'MS-27366', 'NS00068346', 'D06403', 'F85182', 'A901889', 'Q7293074', ""(3R)-2''-(4-bromo-2-fluorobenzyl)-1''H,2H,5H-spiro[pyrrolidine-3,4''-pyrrolo[1,2-a]pyrazine]-1'',2,3'',5(2''H)-tetrone"", ""Spiro(pyrrolidine-3,4'(1'H)-pyrrolo(1,2-a)pyrazine)-1',2,3',5(2'H)-tetrone, 2'-((4-bromo-2-fluorophenyl)methyl)-, (-)-"", ""Spiro(pyrrolidine-3,4'(1'H)-pyrrolo(1,2-a)pyrazine)-1',2,3',5(2'H)-tetrone, 2'-((4-bromo-2-fluorophenyl)methyl)-, (3'R)-"", 'SX-3030', 'C17H11BrFN3O4', 'Raniestat', 'A13523', '(3r)-2-(4-bromo-2-fluorobenzyl)spiro(pyrrolidine-3,4(1h)-pyrrolo(1,2-a)pyrazine)-1,2,3,5(2h)-tetrone', '(R)-2-(4-bromo-2-fluorobenzyl)-1H-spiro[pyrrolidine-3,4-pyrrolo[1,2-a]pyrazine]-1,2,3,5(2H)-tetraone', 'Ranirestat', 'Ranirestat', '147254-64-6']"	418.991696	1.2046799999999995	negative	mcebio	pluskal_mce_1D1_G15_id
IJYPHMXWKKKHGT-VAWYXSNFSA-N	IJYPHMXWKKKHGT	COc1c(OC)cc2CN(C(=O)C=Cc3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1	COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1	SIS3 free base	['SIS3 free base', 'Smad3 Inhibitor, SIS3', 'SIS3 (free base)', '1009104-85-1', 'SIS3-Smad3inhibitorSIS3', '521985-36-4', '(E/Z)-SIS3 (free base)', '2-Propen-1-one, 1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-', '1-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one', '(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one', '(E)-1-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one', 'Smad3 inhibitor SIS3', 'starbld0007641', 'SMAD3 Inhibtor, SIS 3', 'SCHEMBL6479525', 'SCHEMBL6479530', 'CHEMBL4303604', 'CHEBI:87589', 'AKOS040738325', 'HY-W803134', 'NCGC00387473-03', 'MS-28250', 'HY-100444', 'CS-0019029', 'CS-0913752', 'J-000258', 'Q27159754', '(2E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one', '(e)-1-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo [2,3-b]pyridin-3-yl)prop-2-en-1-one', '6,7-Dimethoxy-2-((2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl-prop-2-enoyl))-1,2,3,4-tetrahydroisoquinoline', 'SIS-3', 'J3.550.832E', '521984-48-5', '(E)-SIS3', 'SIS3', 'Sis3 HCl', 'SIS3 hydrochloride', 'CANERITINIB(CI-1033)', '2-Propen-1-one, 1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-, hydrochloride (1:1), (2E)-', 'Caneritinib', 'MFCD09265258', 'SIS 3 Hydrochloride', '(2E)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-propenone hydrochloride', 'SIS3(HCl)', 'Specific Inhibitor of Smad3', 'SCHEMBL6488320', 'SCHEMBL6488325', 'CHEMBL4792656', 'CHEBI:87461', '(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one;hydrochloride', 'BCP19304', 'EX-A1151', 'WVA98448', 's7959', 'AKOS025147342', 'SIS3, >=98% (HPLC), powder', 'CCG-269612', 'AC-31403', 'AS-55801', 'I1110', 'Q27159642', '(2E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one hydrochloride', '(E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one HCl', '(E)-1-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one hydrochloride', '1,2,3,4-Tetrahydro-6,7-dimethoxy-2-[(2E)-3-(1-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-oxo-2-propenyl]-isoquinoline hydrochloride', 'isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-[(2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-oxo-2-propenyl]-, monohydrochloride', 'SIS3 free base', '(E)-SIS3', '521984-48-5']	453.205242	2.958210000000001	positive	mcebio	pluskal_mce_1D1_G15_id
HKJOIWLYDJCTQR-UHFFFAOYSA-N	HKJOIWLYDJCTQR	Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2	Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2	MK-4101	['MK-4101', '935273-79-3', '5-(3,3-Difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]bicyclo[2.2.2]oct-1-yl]-1,2,4-oxadiazole', '5-(3,3-difluorocyclobutyl)-3-(4-(4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)bicyclo[2.2.2]octan-1-yl)-1,2,4-oxadiazole', '5-(3,3-Difluorocyclobutyl)-3-(4-{4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}bicyclo[2.2.2]oct-1-yl)-1,2,4-oxadiazole', 'SCHEMBL827179', 'CHEMBL5191759', 'GLXC-90540', 'BCP18385', 'EX-A1301', 'MK4101', 's8200', 'AKOS030528613', 'CCG-269638', 'CS-5749', 'AC-33069', 'BS-17934', 'HY-100036', 'C77215', 'A903051', '5-(3,3-Difluoro-cyclobutyl)-3-{4-[4-methyl-5-(2-trifluoromethyl-phenyl)-4H-[1,2,4]triazol-3-yl]-bicyclo[2.2.2]oct-1-yl}-[1,2,4]oxadiazole', '5-(3,3-difluorocyclobutyl)-3-(4-{4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}bicyclo[2.2.2]octan-1-yl)-1,2,4-oxadiazole', '5-(3,3-difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole', 'MK 4101', 'MK-4101', 'MK-4101', '935273-79-3']	493.190101	5.341340000000004	positive	mcebio	pluskal_mce_1D1_G15_id
OBWASQILIWPZMG-QZMOQZSNSA-N	OBWASQILIWPZMG	OCC1OC(c2cc(Cc3ccc(OC4CCOC4)cc3)c(Cl)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](c2cc(Cc3ccc(O[C@H]4CCOC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Empagliflozin	['Empagliflozin', '864070-44-0', 'JARDIANCE', 'BI 10773', 'BI10773', 'BI-10773', 'Empagliflozin (BI 10773)', 'UNII-HDC1R2M35U', 'HDC1R2M35U', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-(((S)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'CHEBI:82720', '1-chloro-4-(glucopyranos-1-yl)-2-(4-(tetrahydrofuran-3-yloxy)benzyl)benzene', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-({4-[(3S)-oxolan-3-yloxy]phenyl}methyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(1S)-1,5-anhydro-1-(4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl)-D-glucitol', 'GLYXAMBI COMPONENT EMPAGLIFLOZIN', 'EMPAGLIFLOZIN COMPONENT OF GLYXAMBI', 'EMPAGLIFLOZIN COMPONENT OF SYNJARDY', 'TRIJARDY XR COMPONENT EMPAGLIFLOZIN', 'EMPAGLIFLOZIN COMPONENT OF TRIJARDY XR', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-D-glucitol', '(2S,3R,4R,5S,6R)-2-[4-CHLORO-3-[[4-[(3S)-OXOLAN-3-YL]OXYPHENYL]METHYL]PHENYL]-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', 'D-Glucitol, 1,5-anhydro-1-C-(4-chloro-3-((4-(((3S)-tetrahydro-3-furanyl)oxy)phenyl)methyl)phenyl)-, (1S)-', 'Empagliflozin  (BI-10773;BI 10773;BI10773)', '(1S)-1,5-ANHYDRO-1-C-(4-CHLORO-3-((4-(((3S)-OXAN-3-YL)OXY)PHENYL)METHYL)PHENYL)-D-GLUCITOL', '(1S)-1,5-anhydro-1-C-{4-chloro-3-((4-{((3S)-oxolan-3-yl)oxy}phenyl)methyl)phenyl}-D-glucitol', '(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', 'Empagliflozin [INN]', 'Empagliflozin [USAN:INN]', 'Empagliflozina', 'Empagliflozine', 'Empagliflozinum', 'C23H27ClO7', 'MFCD22566222', 'Jardiance (TN)', '(1S)-1,5-anhydro-1-(4-chloro-3-(4-((3S)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-D-glucitol', '(1S)-1,5-Anhydro-1-C-(4-chloro-3-((4-(((3S)-oxolan-3-yl)oxy)phenyl)methyl)phenyl)-D-glucitol', '7R3', 'EMPAGLIFLOZIN [MI]', 'BI-10773;Empagliflozin', 'EMPAGLIFLOZIN [JAN]', 'EMPAGLIFLOZIN [USAN]', 'Empagliflozin (BI10773)', 'EMPAGLIFLOZIN [VANDF]', 'SCHEMBL899986', 'EMPAGLIFLOZIN [WHO-DD]', 'GTPL4754', 'CHEMBL2107830', 'Empagliflozin (JAN/USAN/INN)', 'A10BK03', 'AMY1858', 'EX-A414', 'BDBM150162', 'DTXSID601026093', 'EMPAGLIFLOZIN [ORANGE BOOK]', 'HB4638', 's8022', 'US8980829, EMPAGLIFLOZIN', 'AKOS024464680', 'CCG-269242', 'CS-0940', 'DB09038', 'DS-9824', 'PB23119', 'AC-27643', 'HY-15409', 'SW219120-1', 'C22194', 'D10459', 'EN300-7422890', 'A852380', 'AU-004/43508285', 'Q5373824', 'Z2235802079', '1,5-anhydro-1-{4-chloro-3-[4-(tetrahydro-3-furanyloxy)benzyl]phenyl}hexitol', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-((S)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-6-(hydroxyMethyl)-tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-((S)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-, (1S)-; (1S)-1,5-Anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-D-glucitol; BI 10773; Empagliflozin; Jardiance', '(S)-Empagliflozin D4', 'BBL104150', 'STL557964', '(2S,3R,4R,5S,6R)-2-[4-Chloro-3-[[4-[(3S)-tetrahydrofuran-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', 'Empagliflozin', 'Empagliflozin', '864070-44-0']	450.144531	0.9868599999999996	negative	mcebio	pluskal_mce_1D1_G15_id
HZRJHVDNTDBTOZ-QGZVFWFLSA-N	HZRJHVDNTDBTOZ	CC(c1cc(Nc2nc3c(cc(-c4cc(N(C)C)ncn4)cc3)[nH]2)ncc1)N1CCN(C(=O)CC(F)(F)F)CC1	C[C@H](c1cc(Nc2nc3c(cc(-c4cc(N(C)C)ncn4)cc3)[nH]2)ncc1)N1CCN(C(=O)CC(F)(F)F)CC1	BAY-985	['BAY-985', '2409479-29-2', 'BAY985', 'CHEMBL4537673', '1-[4-[(1R)-1-[2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one', '(R)-1-(4-(1-(2-((6-(6-(Dimethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)amino)pyridin-4-yl)ethyl)piperazin-1-yl)-3,3,3-trifluoropropan-1-one', 'GTPL10597', 'BAY-985?', 'EX-A3294', 'BDBM50520151', 's8935', 'AKOS040732545', 'compound 34 [PMID: 31859507]', 'AC-31552', 'MS-30109', 'HY-133117', 'CS-0112070', 'D87218', 'A936295', '1-{4-[(1R)-1-[2-({5-[6-(dimethylamino)pyrimidin-4-yl]-3H-1,3-benzodiazol-2-yl}amino)pyridin-4-yl]ethyl]piperazin-1-yl}-3,3,3-trifluoropropan-1-one', 'BAY-985', 'BAY-985', '2409479-29-2']	553.252541	2.377120000000001	both	mcebio	pluskal_mce_1D1_G15_id
OVTJWWUGQKIRCL-KTKRTIGZSA-N	OVTJWWUGQKIRCL	O=C(C=CNc1cc([N+](=O)[O-])ccc1)c1ccccc1	O=C(/C=C\Nc1cc([N+](=O)[O-])ccc1)c1ccccc1	DJ001	['DJ001', '2161305-12-8', '(Z)-3-(3-Nitrophenylamino)-1-phenylprop-2-en-1-one', 'UCLA 5483071', 'SCHEMBL19658006', 'AKOS040732991', 'TS-07784', '(Z)-3-(3-nitroanilino)-1-phenylprop-2-en-1-one', 'DJ001', 'DJ001', '2161305-12-8']	268.084792	2.587370000000001	both	mcebio	pluskal_mce_1D1_G16_id
CEGSUKYESLWKJP-UHFFFAOYSA-N	CEGSUKYESLWKJP	c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1	c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1	Serdemetan	"['Serdemetan', '881202-45-5', 'N1-(2-(1H-Indol-3-yl)ethyl)-N4-(pyridin-4-yl)benzene-1,4-diamine', 'JNJ-26854165', 'JNJ-26854165 (Serdemetan)', 'JNJ 26854165', 'Serdemetan [INN]', 'JNJ26854165', 'ID6YB4W3V8', '1-N-[2-(1H-indol-3-yl)ethyl]-4-N-pyridin-4-ylbenzene-1,4-diamine', ""N-(2-(1H-Indol-3-yl)ethyl)-n'-(pyridin-4-yl)benzene-1,4-diamine"", 'UNII-ID6YB4W3V8', 'SERDEMETAN [WHO-DD]', 'MLS006011022', 'SCHEMBL3012498', 'CHEMBL2137530', 'DTXSID30236830', 'EX-A267', 'HMS3654A16', 'JNJ 26854165 (Serdemetan)', 'BCP02124', ""1,4-Benzenediamine, N-[2-(1H-indol-3-yl)ethyl]-N'-4-pyridinyl-"", 'MFCD16620518', ""n-(2-(1h-indol-3-yl)ethyl)-n'-(4-pyridinyl)-1,4-benzenediamine"", 's1172', 'AKOS016006774', 'CCG-264846', 'CS-0166', 'DB12027', 'NCGC00263171-01', 'NCGC00263171-08', 'AC-33109', 'AS-56263', 'HY-12025', 'SMR004702818', 'FT-0689750', 'NS00071296', 'SW218152-2', 'A862315', 'J-522790', 'Q27280666', 'JNJ 26854165;N1-(2-(1H-indol-3-yl)ethyl)-N4-(pyridin-4-yl)benzene-1,4-diamine;JNJ-26854165', 'Serdemetan', 'Serdemetan', '881202-45-5']"	328.168797	3.336140000000001	both	mcebio	pluskal_mce_1D1_G16_id
YOZBGTLTNGAVFU-UHFFFAOYSA-N	YOZBGTLTNGAVFU	Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1	Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1	Roxadustat	['Roxadustat', '808118-40-3', 'FG-4592', 'FG4592', 'Roxadustat (FG-4592)', 'ASP1517', 'N-[(4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]glycine', 'ASP 1517', '2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid', 'Roxadustat [USAN:INN]', 'UNII-X3O30D9YMX', 'X3O30D9YMX', 'FG 4592', 'Glycine, N-[(4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]-', 'ASP-1517', 'CHEMBL2338329', '(((4-Hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)carbonyl)amino)acetic acid', '(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)glycine', 'N-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)carbonyl]glycine', 'Evrenzo', '2-(4-hydroxy-1-Methyl-7-phenoxyisoquinoline-3-carboxaMido)acetic acid', 'n-((4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl)glycine', '2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid', 'C19H16N2O5', 'roxadustatum', 'GLYCINE, N-((4-HYDROXY-1-METHYL-7-PHENOXY-3-ISOQUINOLINYL)CARBONYL)-', '8HO', 'Evrenzo (TN)', 'Fg-4592[roxadustat]', 'ROXADUSTAT [INN]', 'ROXADUSTAT [JAN]', 'ROXADUSTAT [USAN]', 'Roxadustat(FG-4592)', 'ROXADUSTAT [WHO-DD]', 'MLS006010023', 'Roxadustat (JAN/USAN/INN)', 'SCHEMBL523705', 'GTPL8454', 'DTXSID60230644', 'EX-A390', 'CHEBI:132774', 'YOZBGTLTNGAVFU-UHFFFAOYSA-N', 'BCPP000230', 'HMS3654M03', 'AMY16514', 'BCP02523', 'BDBM50431015', 'FG-4592,ASP1517', 'MFCD20040519', 's1007', 'AKOS026674331', 'BCP9000684', 'CCG-268052', 'CS-1094', 'DB04847', 'SB16615', 'NCGC00346527-01', 'NCGC00346527-07', 'AC-31003', 'AS-17052', 'HY-13426', 'SMR004701207', 'NS00018371', 'SW219900-1', 'D10593', 'J-522733', 'Q27088611', '2-[[4-hydroxy-1-methyl-7-(phenoxy)isoquinoline-3-carbonyl]amino]acetic acid', 'N-[(4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]-glycine, Roxadustat', 'FG-4592 (ASP1517)', 'DB-075703', 'Roxadustat', 'Roxadustat', '808118-40-3']	352.105922	0.93045	both	mcebio	pluskal_mce_1D1_G16_id
VBHVOHJOTMCSBQ-UHFFFAOYSA-N	VBHVOHJOTMCSBQ	CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1	CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1	283167-06-6	['283167-06-6', 'N-(1-Acetylpiperidin-4-yl)-4-fluorobenzamide', 'FK962', 'Benzamide, N-(1-acetyl-4-piperidinyl)-4-fluoro-', 'N-(1-ACETYL-4-PIPERIDINYL)-4-FLUORO-BENZAMIDE', 'N-[1-acetylpiperidin-4-yl]-4-fluorobenzamide', 'SCHEMBL239762', 'CHEMBL4303387', 'VBHVOHJOTMCSBQ-UHFFFAOYSA-N', 'BCP32725', 'MFCD09832545', 'AKOS009013018', 'FK-962;FK 962', 'BS-16876', 'HY-133025', 'CS-0109490', 'D83854', 'EN300-1700035', 'Z90645000', 'FK-962', '283167-06-6', 'FK962', '283167-06-6']	264.127406	1.51169	both	mcebio	pluskal_mce_1D1_G16_id
RPQZTTQVRYEKCR-WCTZXXKLSA-N	RPQZTTQVRYEKCR	O=c1ncccn1C1OC(CO)C(O)C1O	O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Zebularine	['Zebularine', '3690-10-6', '4-Deoxyuridine', 'Pyrimidin-2-one ribonucleoside', 'Pyrimidin-2-one beta-ribofuranoside', 'Pyrimidin-2-one beta-D-ribofuranoside', 'NSC 309132', 'CHEBI:46938', '1-beta-D-ribofuranosyl-2(1H)-pyrimidinone', '1-beta-D-ribofuranosylpyrimidin-2(1H)-one', '7A9Y5SX0GY', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', 'NSC309132;4-Deoxyuridine', '2-Pyrimidone-1-beta-D-riboside', 'C9H12N2O5', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'MFCD04973699', '1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'NSC-309132', '1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-Hydroxymethyl-Tetrahydro-Furan-2-yl)-1H-Pyrimidin-2-one', 'NSC309132', '2(1H)-Pyrimidinone, 1-beta-D-ribofuranosyl-', '2(1H)-Pyrimidinone, 1-.beta.-D-ribofuranosyl-', '4pd7', 'UNII-7A9Y5SX0GY', 'URIDINE, 4-DEOXY-', 'SCHEMBL13032', 'pyrimidin-2-one-ribonucleoside', 'CHEMBL504567', 'GTPL4729', 'DTXSID20958099', 'RPQZTTQVRYEKCR-WCTZXXKLSA-N', 'HMS3413C14', 'HMS3677C14', 'BDBM50226311', 'HB1378', '1-Pentofuranosylpyrimidin-2(1H)-one', 'AKOS024457033', 'Zebularine, >=98% (HPLC), solid', 'CS-3403', 'DB03068', 'NCGC00159549-02', '1-?-D-Ribofuranosyl-2(1H)-pyrimidinone', 'BP-58607', 'DHZ', 'DS-11855', 'HY-13420', '1-beta-D-Ribofuranosyl-2(1H)-pyrimidino ne', 'NS00011709', '1-(beta-D-ribofuranosyl)pyrimidin-2(1H)-one', 'PYRIMIDIN-2-ONE .BETA.-D-RIBOFURANOSIDE', '1-(.BETA.-D-RIBOFURANOSYL)-2-PYRIMIDONE', 'A823445', 'J-700277', 'Q8068322', '1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidin-2-one', '1-.BETA.-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE', 'BRD-K87714311-001-01-9', 'NSC 309132; Pyrimidin-2-one beta-D-ribofuranoside; Zebularine;1-beta-D-Ribofuranosyl-2(1H)-pyrimidinone;1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one;Zebularine', 'ZE8', 'NSC309132; 4-Deoxyuridine', 'Zebularine', 'Zebularine', '3690-10-6']	228.074621	-1.2453100000000006	negative	mcebio	pluskal_mce_1D1_G16_id
RJVLFQBBRSMWHX-DHUJRADRSA-N	RJVLFQBBRSMWHX	CN(C(Cc1ccc(OS(=O)(=O)c2c3ccncc3ccc2)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1c2ccncc2ccc1	CN([C@@H](Cc1ccc(OS(=O)(=O)c2c3ccncc3ccc2)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1c2ccncc2ccc1	KN-62	['KN-62', '127191-97-3', 'KN62', '(S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate', 'KN 62', 'CHEMBL28324', '63HM46XPOW', '1-(N,O-Bis(5-isoquinolinesulfonyl)-N-methyl-L-tyrosyl)-4-phenylpiperazine', '1-[N,O-bis(5-Isoquinolinesulfonyl)-N-methyl-L-tyrosyl]-4-phenylpiperazine', 'MFCD00083180', '(S)-5-Isoquinolinesulfonic acid 4-[2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester', '[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate', '4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl] phenyl isoquinolinesulfonic acid ester', '5-Isoquinolinesulfonic acid, 4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester', '1-[N,O-Bis(5-Isoquinolinesulfonyl)-N-Methyltyrosyl]-4-Phenylpiperazine', 'SMR000058456', 'C38H35N5O6S2', 'UNII-63HM46XPOW', '5-ISOQUINOLINESULFONIC ACID, 4-((2S)-2-((5-ISOQUINOLINYLSULFONYL)METHYLAMINO)-3-OXO-3-(4-PHENYL-1-PIPERAZINYL)PROPYL)PHENYL ESTER', 'KN62 (S isomer)', 'CBiol_002006', 'Lopac0_000620', 'MLS000028868', 'MLS006011204', 'SCHEMBL379481', 'GTPL4235', 'KN-62, >=95%, powder', 'CHEBI:131159', 'Bio1_000292', 'Bio1_000781', 'Bio1_001270', 'HMS2235I16', 'HMS3648M08', 'HMS3886F15', 'BCP02708', 'EX-A2396', 'BDBM50087267', 'HB0359', 'KN-62?', 's7422', '1-[N,O-bis-(5-Isoquinolinesulfonyl)-N-methyl-L-tyrosyl]-4-phenylpiperazine', 'AKOS005145990', 'CCG-270407', 'CS-0516', 'NCGC00162398-01', 'NCGC00162398-02', 'NCGC00162398-03', 'NCGC00162398-04', 'NCGC00162398-11', '5-Isoquinolinesulfonic acid, 4-(2-((5-isoquinolinylsulfonyl)methylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl)phenyl ester, (S)-', 'AC-27760', 'HY-13290', 'SW219945-1', 'C72130', 'A805658', 'SR-01000721938', 'J-005472', 'KN-62 - CAS 127191-97-3', 'SR-01000721938-2', 'Q18386454', '1-[ N,O-Bis(5-isoquinolinesulfonyl)-N-methyltyrosyl]-4-phenylpiperazine', '1-[N,O-Bis(5-isoquinolinesulfonyl)N-methyltyrosyl]-4-phenylpiperazine', '(1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-tyrosyl)-4phenylpiperazine)', '[(1-[N,O-bis(5-isoquinolinesulphonyl)-N-methyl-Ltyrosyl]-4-phenylpiperazine)', '1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-tyrosyl)-4-phenylpiperazine', '(S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate?KN62', '[4-[(2S)-2-[5-isoquinolylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate', '[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxidanylidene-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate', '4-[(2S)-2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate', '5-isoquinolinesulfonic acid [4-[(2S)-2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester', 'Isoquinoline-5-sulfonic acid 4-[(S)-2-[(isoquinoline-5-sulfonyl)-methyl-amino]-3-oxo-3-(4-phenyl-piperazin-1-yl)-propyl]-phenyl ester', '4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenylisoquinolinesulfonicacidester', '(S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenylisoquinoline-5-sulfonate', '[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate.', 'KN-62', 'KN-62', '127191-97-3']	721.202876	3.1607100000000017	both	mcebio	pluskal_mce_1D1_G16_id
SNVFDPHQAOXWJZ-UHFFFAOYSA-N	SNVFDPHQAOXWJZ	CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1	CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1	MRS-1191	['MRS-1191', '185222-90-6', 'Furcelleran', 'MRS1191', 'MRS 1191', 'CHEMBL89852', '5-O-benzyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'O3-ethyl O5-(phenylmethyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3-benzyl 5-ethyl 6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Danish agar', 'Burtonitte 44', 'MRS 1191, solid', 'GTPL470', 'SCHEMBL3741774', 'CHEMBL1995014', 'DTXSID10327856', 'CHEBI:175753', 'NSC695673', 'AKOS037643454', 'NSC-695673', 'AS-16486', 'NCI60_034240', 'HY-124543', 'CS-0086877', 'G13328', 'L000412', 'J-011875', 'Q27087758', '3-Benzyl 5-ethyl 6-methyl-2-phenyl-4-(phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3-Benzyl5-ethyl6-methyl-2-phenyl-4-(phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3-Ethyl-5-benzyl-2-methyl-4-phenylethynyl-6-phenyl-1,4-(+/-)-dihydropyridine-3,5-dicarboxylate', 'FT-0699601', '1,4-Dihydro-2-methyl-4-(phenylethynyl)-6-phenyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-benzyl ester', 'MRS-1191', 'MRS-1191', '185222-90-6']	477.194008	5.085170000000004	both	mcebio	pluskal_mce_1D1_G16_id
KZENBFUSKMWCJF-UHFFFAOYSA-N	KZENBFUSKMWCJF	OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1	OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1	213261-59-7	"['213261-59-7', 'RITA', 'NSC 652287', 'RITA (NSC 652287)', ""5,5'-(2,5-Furandiyl)bis-2-thiophenemethanol"", 'p53 Activator III, RITA', 'SOS BISMETHANOL', ""(5,5'-(furan-2,5-diyl)bis(thiophene-5,2-diyl))dimethanol"", '[5-[5-[5-(hydroxymethyl)thiophen-2-yl]furan-2-yl]thiophen-2-yl]methanol', 'NSC-652287', 'RITA (NSC-652287)', 'NSC652287', '(5-{5-[5-(HYDROXYMETHYL)THIOPHEN-2-YL]FURAN-2-YL}THIOPHEN-2-YL)METHANOL', '2,5-bis-(5-Hydroxymethyl-2-thienyl)-furan', '(5-(5-(5-(hydroxymethyl)thiophen-2-yl)furan-2-yl)thiophen-2-yl)methanol', 'RITA (NSC652287)', '2,5-bis(5-hydroxymethyl-2-thienyl)furan', 'NCIChal_000017', 'NCIMech_000598', 'RITA, p53 activator III', ""2-thiophenemethanol, 5,5'-(2,5-furandiyl)bis-"", 'MLS006010259', 'SCHEMBL3437235', 'CHEMBL1555354', 'CHEBI:94980', 'DTXSID40327405', 'EX-A138', 'KZENBFUSKMWCJF-UHFFFAOYSA-N', 'HMS3269E07', 'HMS3649L04', 'HMS3656F08', 'BCP06744', 'CCG-35976', 'CCG-36488', 'MFCD03235294', 'AKOS024457101', 'CS-1403', 'SB19403', 'NCGC00159570-01', 'NCGC00159570-03', 'AS-65799', 'DA-43272', 'HY-13424', 'NCI60_018346', 'SMR001565178', 'F1235', 'Furan,5-bis[5-(hydroxymethyl)-2-thienyl]-', 'S2781', 'SW220276-1', ""Thiophene-2-methanol,5'-(2,5-furandiyl)bis-"", 'SR-01000946732', 'J-013994', 'J-516462', 'SR-01000946732-1', 'BRD-K00317371-001-01-2', 'Q27166742', ""2-Thiophenemethanol, 5,5'-(2,5-furandiyl)bis- (9CI)"", '[5-[5-[5-(hydroxymethyl)-2-thiophenyl]-2-furanyl]-2-thiophenyl]methanol', 'p53 Activator III, RITA; NSC 652287; NSC-652287; NSC652287; Sos Bismethanol', 'FT-0703160', '(2,5-Furandiyldi-5,2-thienediyl)dimethanol', 'EC-000.2434', '213261-59-7', 'RITA', '213261-59-7']"	292.022786	2.8517400000000017	missing	mcebio	pluskal_mce_1D1_G16_id
ATOAHNRJAXSBOR-UHFFFAOYSA-N	ATOAHNRJAXSBOR	Nc1nc(-c2nn(Cc3ccccc3F)c3c2cccn3)ncc1C1CC1	Nc1nc(-c2nn(Cc3ccccc3F)c3c2cccn3)ncc1C1CC1	BAY 41-2272	['BAY 41-2272', '256376-24-6', 'BAY-41-2272', 'bay41-2272', '5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine', 'BAY-412272', '5-Cyclopropyl-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine', '34A162J6WB', '5-Cyclopropyl-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-pyrimidinamine', '3-(4-Amino-5-cyclopropylpyrimidin-2-yl)-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine', '4-Pyrimidinamine, 5-cyclopropyl-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-', '5-cyclopropyl-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-4-amine', 'BAY412272', 'UNII-34A162J6WB', '5-cyclopropyl-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine', 'ATOAHNRJAXSBOR-UHFFFAOYSA-N', '5-cyclopropyl-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-4-pyrimidinamine', 'SCHEMBL974087', 'CHEMBL353759', 'GTPL5146', 'C20H17FN6', 'DTXSID90180320', 'CHEBI:142435', 'BCP16012', 'MFCD06411391', 's8128', 'AKOS015995875', 'CCG-268161', 'CS-5390', 'PB29370', 'NCGC00165759-01', 'AC-32629', 'AS-16766', 'HY-12376', 'A877530', 'BAY 41-2272, >=97% (HPLC)', 'J-016077', 'Q27074887', 'BAY-41-2272; BAY41-2272; BAY412272; BAY-412272; BAY 412272', 'BAY 41-2272', 'BAY 41-2272', '256376-24-6']	360.149873	2.2368299999999994	positive	mcebio	pluskal_mce_1D1_G16_id
UCMCQFKDMRVNDS-UHFFFAOYSA-N	UCMCQFKDMRVNDS	CCOC(=O)c1cc(Nc2cc(OC)cc3ccccc23)ccc1	CCOC(=O)c1cc(Nc2cc(OC)cc3ccccc23)ccc1	CDC25B-IN-1	['CDC25B-IN-1', '2374831-10-2', 'CHEMBL4447602', 'ethyl 3-[(3-methoxynaphthalen-1-yl)amino]benzoate', 'BDBM50504074', 'AKOS040732753', 'MS-24752', 'HY-126246', 'CS-0100962', 'G16896', 'CDC25B-IN-1', 'CDC25B-IN-1', '2374831-10-2']	321.136493	3.0619400000000017	positive	mcebio	pluskal_mce_1D1_G17_id
UGJWRPJDTDGERK-UHFFFAOYSA-N	UGJWRPJDTDGERK	Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]	Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]	evofosfamide	"['evofosfamide', 'TH-302', '918633-87-1', 'TH302', 'HAP-302', 'TH 302', ""n,n'-bis(2-bromoethyl)phosphorodiamidic acid (1-methyl-2-nitro-1h-imidazol-5-yl)methyl ester"", '2-bromo-N-[(2-bromoethylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]ethanamine', 'Evofosfamide(TH-302)', '8A9RZ3HN8W', 'TH-302; Evofosfamide;HAP-302', ""Phosphorodiamidic acid, N,N'-bis(2-bromoethyl)-, (1-methyl-2-nitro-1H-imidazol-5-yl)methyl ester"", ""Phosphorodiamidic acid, N,N'-bis(2-bromoethyl)-, (1-methyl-2-nitro-1H-imidazol-5-yl)methyl ester."", 'Evofosfamide [USAN:INN]', 'UNII-8A9RZ3HN8W', 'C9H16Br2N5O4P', 'compound 3b', 'EVOFOSFAMIDE [INN]', 'EVOFOSFAMIDE [JAN]', 'EVOFOSFAMIDE [USAN]', 'EVOFOSFAMIDE [WHO-DD]', 'CHEMBL260046', 'Evofosfamide (JAN/USAN/INN)', 'GTPL8695', 'SCHEMBL2357174', 'SCHEMBL15691894', 'DTXSID60238721', 'AMY16615', 'BCP06074', 'EX-A1740', 'BDBM50543112', 's2757', 'AKOS026673946', 'CCG-269225', 'CS-0616', 'DB06091', 'SB17116', 'AC-29025', 'AS-74462', 'HY-10535', 'FT-0696771', 'NS00071873', 'D10704', 'A901406', 'J-523214', 'Q7670203', ""(1-METHYL-2-NITRO-1H-IMIDAZOL-5-YL)METHYL N,N'-BIS(2-BROMOETHYL)DIAMIDOPHOSPHATE"", ""(1-METHYL-2-NITRO-1H-IMIDAZOLE-5-YL)METHYL N,N'-BIS(2-BROMOETHYL) DIAMIDOPHOSPHATE"", '1-METHYL-2-NITRO-L H-IMIDAZOLE-5-YL) N,N-BIS(2-BROMOETHYL)DIAMIDOPHOSPHATE', '(2-bromoethyl)({[(2-bromoethyl)amino][(1-methyl-2-nitro-1H-imidazol-5-yl)methoxy]phosphoryl})amine', ""TH302N,N'-Bis(2-bromoethyl)phosphorodiamidic acid (1-methyl-2-nitro-1H-imidazol-5-yl)methyl ester"", 'J3.504.735B', 'evofosfamide', 'Evofosfamide', '918633-87-1']"	446.930665	1.4866799999999996	negative	mcebio	pluskal_mce_1D1_G17_id
NPVXOWLPOFYACO-UHFFFAOYSA-N	NPVXOWLPOFYACO	CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1	CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1	UNC2881	['UNC2881', '1493764-08-1', 'N-(4-(1H-Imidazol-1-yl)benzyl)-2-(butylamino)-4-(((1r,4r)-4-hydroxycyclohexyl)amino)pyrimidine-5-carboxamide', 'UNC 2881', 'CHEMBL3093756', '2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(4-imidazol-1-ylphenyl)methyl]pyrimidine-5-carboxamide', 'N-(4-(1H-Imidazol-1-yl)benzyl)-2-(butylamino)-4-((trans-4-hydroxycyclohexyl)amino)pyrimidine-5-carboxamide', 'SCHEMBL16435501', 'SCHEMBL17167888', 'SCHEMBL25422930', 'HMS3653M12', 'HMS3747I07', 'BCP12436', 'EX-A2176', 'UNC-2881', 'BDBM50444241', 's7325', 'AKOS024464756', 'AKOS026750571', 'CCG-269383', 'CS-3255', 'NCGC00390386-01', 'NCGC00485937-01', 'AC-31424', 'AS-55931', 'BU167099', 'DA-44177', 'HY-15798', 'PD052365', 'UNC2881, >=98% (HPLC)', 'SW220192-1', 'C72843', '2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-{[4-(imidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide', '2-(butylamino)-N-{[4-(imidazol-1-yl)phenyl]methyl}-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide', 'N-(4-(1H-imidazol-1-yl)benzyl)-2-(butylamino)-4-(((1s,4s)-4-hydroxycyclohexyl)amino)pyrimidine-5-carboxamide', 'UNC-2882', 'FT-0730116', 'A14276', '2-(Butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-[[4-(1H-imidazol-1-yl)phenyl]methyl]-5-pyrimidinecarboxamide', 'UNC2881', 'UNC2881', '1493764-08-1']	463.269573	2.4590500000000004	both	mcebio	pluskal_mce_1D1_G17_id
MYEJOKLXXLVMPR-STNHEDLKSA-N	MYEJOKLXXLVMPR	COc1ccc(S(=O)(=O)N=C2C=CC=CC2=CC=C2C=CN(O)C=C2)cc1	COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1	HMN-176	['HMN-176', '173529-10-7', '(E)-4-(2-(2-(N-((p-Methoxyphenyl)sulfonyl)amino)phenyl)ethenyl)pyridine 1-oxide', 'HMN 176', '(NE)-N-[(6E)-6-[2-(1-hydroxypyridin-4-ylidene)ethylidene]cyclohexa-2,4-dien-1-ylidene]-4-methoxybenzenesulfonamide', '(E)-4-(2-((4-methoxyphenyl)sulfonamido)styryl)pyridine 1-oxide', '(E)-4-((2-N-(4-methoxybenzenesulfonyl)amino)stilbazole)1-oxide', 'SCHEMBL5173597', 'EX-A1159', 'YGA52910', '(E)-4-((2-N-(4-Methoxybenzenesulfonyl)amino)stilbazole) 1-oxide', 'BS-15653', 'A907297', '4-methoxy-N-[2-[(1E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]benzenesulfonamide', 'Benzenesulfonamide, 4-methoxy-N-(2-((1E)-2-(1-oxido-4-pyridinyl)ethenyl)phenyl)-', 'Benzenesulfonamide, 4-methoxy-N-(2-(2-(1-oxido-4-pyridinyl)ethenyl)phenyl)-, (E)-', 'N-{(1Z,6E)-6-[2-(1-Hydroxy-4(1H)-pyridinylidene)ethylidene]-2,4-cyclohexadien-1-ylidene}-4-methoxybenzenesulfonamide', 'MFCD00945108', '(E)-4-(2-(4-Methoxyphenylsulfonamido)styryl)pyridine 1-oxide', 'HMN-176', 'HMN-176', '173529-10-7']	382.098728	2.965480000000001	both	mcebio	pluskal_mce_1D1_G17_id
XGDUNTSTRCLVLN-UHFFFAOYSA-N	XGDUNTSTRCLVLN	N=C(N)SCc1ccc(CSC(=N)N)s1	N=C(N)SCc1ccc(CSC(=N)N)s1	TPT-260	['TPT-260', '769856-81-7', '[5-(carbamimidoylsulfanylmethyl)thiophen-2-yl]methyl carbamimidothioate', 'Thiophene-2,5-diylbis(methylene) dicarbamimidothioate', 'TPT260', 'TPU260', 'R55', 'TPU-260', 'NCIOpen2_007575', 'GTPL7520', 'SCHEMBL2812700', 'EX-A647', 'TPT 260', 'BCP09402', 'AKOS030526895', 'compound 1 [PMID: 24747528]', 'AC-36812', 'DA-41397', 'HY-13769', 'A879438', 'Q27088508', '[5-(carbamimidoylsulfanylmethyl)thiophen-2-yl]methylsulfanylmethanimidamide', 'MFCD25976640', 'FT-0700363', '2076-91-7', 'TPT-260 (Dihydrochloride)', 'TPT-260 Dihydrochloride', 'thiophene-2,5-diylbis(methylene) dicarbamimidothioate dihydrochloride', 'Tpt-260 2HCl', 'NSC 55712', '[5-(carbamimidoylsulfanylmethyl)thiophen-2-yl]methyl carbamimidothioate;dihydrochloride', 'NSC55712', 'TPT-260Dihydrochloride', 'TPT 260 Dihydrochloride', 'TPU-260 Dihydrochloride', 'TPU260 2HCl', 'SCHEMBL2809386', 'EX-A377', 'BCP09401', 'CAA07691', 'HY-13769A', 'MFCD25976641', 'AKOS027252590', 'NSC55712,TPT-260 Dihydrochloride', 'TPT-260 2HCl(NSC55712)', 'AC-35965', 'AS-16699', 'DA-43300', 'FT-0721216', 'A13966', 'thiophene-2,5-diylbis(methylene) dicarbamimidothioate 2hcl', 'NSC55712; TPU-260 Dihydrochloride', 'TPT-260', 'TPT-260 (Dihydrochloride)', '2076-91-7']	260.022409	1.8920200000000005	missing	mcebio	pluskal_mce_1D1_G17_id
BLQYVHBZHAISJM-CMDGGOBGSA-N	BLQYVHBZHAISJM	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1	ENMD-2076	['ENMD-2076', '934353-76-1', 'ENMD 2076', '(E)-N-(5-Methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-styrylpyrimidin-4-amine', '6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine', 'ENMD2076', 'CHEMBL482968', 'J6U9WP10T7', 'ENMD-981693', '934353-76-1 (free base)', 'Enmd-2076 free base', '934353-77-2', '4-Pyrimidinamine, 6-(4-methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-((1E)-2-phenylethenyl)-', '6-(4-METHYL-1-PIPERAZINYL)-N-(5-METHYL-1H-PYRAZOL-3-YL)-2-[(1E)-2-PHENYLETHENYL]-4-PYRIMIDINAMINE', '(E)-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-styrylpyrimidin-4-amine.', '6-(4-Methyl-1-piperazinyl)-N-(5-methyl-1H-pyr azol-3-yl)-2-[(1z)-2-phenylethenyl]-4-pyrimidinamine', '4-Pyrimidinamine, 6-(4-methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(1Z)-2-phenylethenyl]-', 'UNII-J6U9WP10T7', 'ENND-2076', 'MLS006011042', 'SCHEMBL596481', 'GTPL7885', 'SCHEMBL10122872', 'SCHEMBL15668060', 'DTXSID60239430', 'EX-A235', 'BCP06358', 'BDBM50277584', 'HY-10987A', 'MFCD16619371', 'NSC800094', 's1181', 'AKOS030527014', 'CCG-264851', 'CS-0836', 'NSC-800094', 'NCGC00263178-09', 'AC-32957', 'MS-26083', 'SMR004702835', 'SW219567-1', 'J-518031', 'BRD-K68488863-001-01-5', 'Q27077188', 'N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-styrylpyrimidin-4-amine', '6-(4-Methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]-4-pyrimidinamine', 'J3A', '1291074-87-7', 'MFCD18074523', 'J3.608.466I', 'ENMD-2076', 'ENMD-2076', '934353-76-1']	375.217144	1.86796	both	mcebio	pluskal_mce_1D1_G17_id
YOILXOMTHPUMRG-TZMCWYRMSA-N	YOILXOMTHPUMRG	CCCN1CCOC2c3c(ccc(O)c3)OCC21	CCCN1CCO[C@@H]2c3c(ccc(O)c3)OC[C@H]21	(4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol	['(4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol', '123671-92-1', '(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol', '123594-64-9', 'CHEMBL70565', 'trans-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol', 'PD 128,907 hydrochloride', '(4aR,10bR)-4-propyl-3,4,4a,10b-tetrahydro-2H,5H-chromeno[4,3-b][1,4]oxazin-9-ol', '2H,5H-[1]Benzopyrano[4,3-b]-1,4-oxazin-9-ol, 3,4,4a,10b-tetrahydro-4-propyl-, (4aR,10bR)-', 'PD-128907', 'PD-128907;PD128907', 'Lopac-P-183', 'Lopac-P-216', 'Biomol-NT_000043', 'Biomol-NT_000078', 'Lopac0_000988', 'Lopac0_001038', 'BPBio1_001267', 'BPBio1_001400', 'SCHEMBL10694189', '(-)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-dioxa-1-aza-phenanthren-6-ol', 'CHEBI:114178', 'DTXSID301018037', 'BDBM50010586', 'AKOS016009072', 'CCG-205068', 'SDCCGSBI-0050961.P003', 'NCGC00015788-01', 'NCGC00015788-02', 'NCGC00025072-02', 'NCGC00025072-03', 'NCGC00025072-04', 'NCGC00025072-05', 'NCGC00025072-06', 'NCGC00025072-07', 'PD 128,907', 'R-(+)-PD 128907', 'Q7118739', 'BRD-K62456038-001-01-8', 'BRD-K62456038-003-02-2', '1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-dioxa-1-aza-phenanthren-6-ol', '(+)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-dioxa-1-aza-phenanthren-6-ol', '(4aR,10aR)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-dioxa-1-aza-phenanthren-6-ol', '(4aR,10bR)-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol', '(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-[1]benzopyrano[4,3-b][1,4]oxazin-9-ol', '(Racemic)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-dioxa-1-aza-phenanthren-6-ol', '(+/-)-trans-3,4,4a,10b-tetrahydro-4-propyl-2h,5h-[1]benzopyrano [4,3-b]-1,4-oxazin-9-ol', '(2R,7R)-6-PROPYL-3,9-DIOXA-6-AZATRICYCLO[8.4.0.0(2),?]TETRADECA-1(10),11,13-TRIEN-13-OL', '(2R,7R)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.0?,?]tetradeca-1(10),11,13-trien-13-ol', '(trans)1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-dioxa-1-aza-phenanthren-6-ol (PD 128907)', 'G6O', 'PD 128907', '(+)-(4AR,10BR)-3,4,4ALPHA,10BETA-TETRAHYDRO-4-PROPYL-2H,5H-[1]BENZOPYRANO[4,3-B]-1,4-OXAZIN-9-OL HYDROCHLORIDE', '300576-59-4', '(+)-PD 128907 hydrochloride', '112960-16-4', '(4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol hydrochloride', '(+/-)-PD 128,907 hydrochloride', 'PD128907 Hydrochloride', 'S(+)-PD 128,907 hydrochloride', 'PD128907 HCl', '(+)-PD 128907 HCl', '(+)-PD 128970 HCl', 'rel-(4aR,10bR)-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol hydrochloride', '(+)-(4aR,10bR)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano[4,3-b]-1,4-oxazin-9-ol hydrochloride', '(4aR,10bR)-4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-chromeno[4,3-b][1,4]oxazin-9-ol hydrochloride', '(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol;hydrochloride', 'SR-01000075396', '(+)-PD 128,907 hydrochloride', 'PD 125,530', 'PD128907Hydrochloride', 'EU-0101038', 'pd 128907 hcl', 'MLS002153393', 'CHEMBL1256778', 'SCHEMBL15937756', '(+)-PD128907 hydrochloride', 'DTXSID601017395', '(y)-PD 128,907 hydrochloride', '(+/-)-PD128907 hydrochloride', '(?)-PD 128,907 hydrochloride', 'Tox21_501038', 'MFCD01529976', '(+/-)-PD 128907 hydrochloride', 'AKOS015900216', 'DS-8408', 'EX-3305', 'LP00988', 'LP01038', 'SPD-128907', 'NCGC00094286-01', 'NCGC00094286-02', 'NCGC00261723-01', 'AC-32892', 'PD125530', 'SMR001230774', 'HY-110000', 'CS-0032813', 'EU-0100988', 'P-183', 'P-216', '(+)PD 128907', 'D83189', 'O12068', 'S(+)-(4aR,10bR)-3,4,4a,10b-', '(+)-PD 128,907 hydrochloride, >97%, solid', 'A894503', 'SR-01000597915', 'J-002884', 'J-017752', 'R(-)-PD 128,908 hydrochloride, >97%, solid', 'SR-01000075396-1', 'SR-01000075396-2', 'SR-01000597915-1', '( inverted question mark)-PD 128,907 hydrochloride', '(+/-)-PD 128,907 hydrochloride, solid, >=98% (HPLC)', 'Tetrahydro-4-propyl-2H,5H-[1]benzopyrano-[4,3-b]-1,4-oxazin-9-ol hydrochloride', '(4aR,10aR)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-dioxa-1-aza-phenanthren-6-ol hydrochloride', '(4aR,10bR)-3,4a,4,10b-Tetrahydro-4- propyl-2H,5H-[1]benzopyrano-[4,3-b]-1,4-oxazin-9-o l hydrochloride', '(4aR,10bR)-3,4a,4,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano-[4,3-b]-1,4-oxazin-9-ol hydrochloride', '(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol, hydrochloride', '2H,5H-[1]Benzopyrano[4,3-b]-1,4-oxazin-9-ol,3,4,4a,10b-tetrahydro-4-propyl-, hydrochloride (1:1), (4aR,10bR)-rel-', 'PD  125,530,  trans-(+/-)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano[4,3-b]-1,4-oxazin-9-ol  hydrochloride', 'trans-(+/-)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-dioxa-1-aza-phenanthren-6-ol hydrochloride', '(4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol', '(+)-PD 128907 hydrochloride', '300576-59-4']	249.136493	0.95697	positive	mcebio	pluskal_mce_1D1_G17_id
AVIWDYSJSPOOAR-LSDHHAIUSA-N	AVIWDYSJSPOOAR	CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1	CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1	AZD4573	['AZD4573', '2057509-72-3', 'AZD-4573', 'AZD4573 free base', 'E5XSP3X68B', 'CHEMBL4462530', 'AZD 4573', '2057509-72-3 (free base)', '(1S,3R)-3-acetamido-N-(5-chloro-4-(5,5-dimethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl)cyclohexane-1-carboxamide', '(1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide', '(1S,3R)-3-(Acetylamino)-N-(5-chloro-4-(5,6-dihydro-5,5-dimethyl-4H-pyrrolo(1,2-b)pyrazol-3-yl)-2-pyridinyl)cyclohexanecarboxamide', '(1S,3R)-3-acetamido-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide', 'UNII-E5XSP3X68B', 'SCHEMBL18338402', 'GTPL11782', 'AZD 4573 [WHO-DD]', 'EX-A4269', 'BDBM50528817', 'NSC816554', 's8719', 'AKOS040732512', 'AT10696', 'NSC-816554', 'compound 24 [PMID: 33306391]', 'AC-31554', 'BA166454', 'MS-27635', 'HY-112088', 'CS-0043316', 'A904222', '(1S, 3R)-3-acetamido-N-[5-chloro-4-(5, 5-dimethyl-4, 6-dihydropyrrolo[1, 2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide', '(1S,3R)-3-Acetamido-N-(5-chloro-4-(5,5-dimethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl)cyclohexanecarboxamide', '(1S,3R)-N-(5-chloro-4-{5,5-dimethyl-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl}pyridin-2-yl)-3-acetamidocyclohexane-1-carboxamide', 'Q6E', 'AZD4573', 'AZD4573', '2057509-72-3']	429.193153	2.9988600000000014	both	mcebio	pluskal_mce_1D1_G17_id
BKCDJTRMYWSXMC-UHFFFAOYSA-N	BKCDJTRMYWSXMC	COc1c(OCCCN2CCCC2)cc2N=C(N)C3(CCC3)c2c1	COc1c(OCCCN2CCCC2)cc2N=C(N)C3(CCC3)c2c1	A-366	"['A-366', '1527503-11-2', 'A 366', ""5'-methoxy-6'-(3-(pyrrolidin-1-yl)propoxy)spiro[cyclobutane-1,3'-indol]-2'-amine"", ""5'-Methoxy-6'-[3-(1-pyrrolidinyl)propoxy]spiro[cyclobutane-1,3'-[3H]indol]-2'-amine"", 'CHEMBL3109630', ""5'-methoxy-6'-(3-pyrrolidin-1-ylpropoxy)spiro[cyclobutane-1,3'-indole]-2'-amine"", ""5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indole]-2'-amine"", ""5'-Methoxy-6'-[3-(Pyrrolidin-1-Yl)propoxy]spiro[cyclobutane-1,3'-Indol]-2'-Amine"", 'A366', 'GTPL8238', 'SCHEMBL17106564', 'BKCDJTRMYWSXMC-UHFFFAOYSA-N', 'BCP17827', 'CLC50311', 'EX-A2328', 'BDBM50446376', 's7572', 'AKOS024458525', 'CCG-267804', 'CS-4644', 'SB19047', 'NCGC00351478-04', 'AC-36029', 'BS-15549', 'HY-12583', 'A-366, >=98% (HPLC)', 'C72892', 'A900236', 'Q27074068', ""5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]-1'H-spiro[cyclobutane-1,3'-indol]-2'-imine"", 'A-366', 'A-366', '1527503-11-2']"	329.210327	1.62376	both	mcebio	pluskal_mce_1D1_G17_id
NCRPMBWORFWNGT-UHFFFAOYSA-N	NCRPMBWORFWNGT	c1cc2c(CCOC23CCN(Cc2cc4c(cc2)OCCO4)CC3)s1	c1cc2c(CCOC23CCN(Cc2cc4c(cc2)OCCO4)CC3)s1	GSK2200150A	"['GSK2200150A', '1443138-53-1', 'GSK-2200150A', ""1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]"", 'CHEMBL2098175', 'TCMDC-142379', 'BCP29624', 'EX-A4529', 'AKOS037515604', 'MS-25611', 'HY-112091', 'CS-0043319', 'G14416', 'GSK-2200150-A; GSK 2200150 A; SPIRO', ""1-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YLMETHYL)-6',7'-DIHYDROSPIRO[PIPERIDINE-4,4'-THIENO[3,2-C]PYRAN]"", 'GSK2200150A', 'GSK2200150A', '1443138-53-1']"	357.139865	2.4943500000000007	positive	mcebio	pluskal_mce_1D1_G17_id
UPALIKSFLSVKIS-UHFFFAOYSA-N	UPALIKSFLSVKIS	CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O	CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O	Amonafide	['Amonafide', '69408-81-7', 'Nafidimide', 'Quinamed', 'Benzisoquinolinedione', 'Xanafide', '5-Aminomitonafide', 'NSC-308847', 'AS1413', 'AS-1413(Amonafide)', 'M-FA 142', 'FA 142', 'NSC308847', 'AS-1413', '3-Amino-N-(2-(dimethylamino)ethyl)naphthalimide', '5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione', 'MLS000757039', 'CHEMBL428676', 'Amonifide', '1Q8D39N37L', 'Amonafide (USAN)', '1H-Benz(de)isoquinoline-1,3(2H)-dione, 5-amino-2-(2-(dimethylamino)ethyl)-', 'NAPHTHALIMIDE, 3-AMINO-N-(2-(DIMETHYLAMINO)ETHYL)-', 'AMONAFIDE [USAN]', '5-amino-2-(2-(dimethylamino)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione', 'Amonafide [INN]', 'Amonafidum [Latin]', 'Amonafida [Spanish]', 'Amonafidum', 'Amonafida', 'SMR000528907', 'Amonafide [USAN:INN]', 'NSC 308847', 'BRN 5344673', 'Amonofide', 'UNII-1Q8D39N37L', '5-Amino-2-[2-(dimethylamino)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione', 'M-FA-142', 'BIDA', '3-Amino-N-(2-(dimethylamino)ethyl)-1,8-naphthalindicarboximid', 'AMONAFIDE [MART.]', '1H-Benz(de)isoquinoline-1,3(2H)-dione, 5-amino-2-(dimethylamino)ethyl-', 'NCIMech_000383', 'AMONAFIDE [WHO-DD]', 'SCHEMBL27226', 'MLS006010419', 'MLS006011267', 'CHEBI:94661', 'CGX-571', 'DTXSID30219562', 'HMS3654H19', '5-amino-2-(2-dimethylaminoethyl)benzo[de]isoquinoline-1,3-dione', 'BDBM50033894', 'CCG-35694', 'NSC758251', 's1367', 'AKOS015850731', 'BCP9000321', 'CS-0496', 'DB05022', 'NCI-308847', 'NSC-758251', 'NSC308847,AS1413', 'NCGC00346513-01', 'AC-22581', 'AS-56124', 'HY-10982', 'NCI60_002643', 'FT-0662118', 'NS00069846', 'SW219946-1', 'A24926', 'D10090', 'Q4747531', 'BRD-K56334280-001-02-8', 'BRD-K56334280-001-03-6', '1H-Benz[de]isoquinoline-1, 5-amino-2-[2-(dimethylamino)ethyl]-', '5-Amino-2-(2-dimethylamino-ethyl)-benzo[de]isoquinoline-1,3-dione', '1H-Benz[de]isoquinoline-1,3(2H)-dione,5-amino-2-[2-(dimethylamino)ethyl]-', '5-Amino-2-(2-dimethylamino-ethyl)-benzo[de]isoquinoline-1,3-dione (amonafide)', '5-Amino-2-(2-dimethylamino-ethyl)-benzo[de]isoquinoline-1,3-dione(Amonafide)', '5-Amino-2-[2-(dimethylamino)ethyl]-1H-benz[de]isoquinoline-1,3(2H)-dione;Amonafide.', '5-Amino-2-[2-(dimethylamino)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione #', '11-amino-3-[2-(dimethylamino)ethyl]-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaene-2,4-dione', 'AMONAFIDEDIHYDROCHLORIDE,1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE,5-AMINO-2-[2-(DIMETHYLAMINO)ETHYL]-', 'Amonafide-[d6]', 'Amonafide', 'Amonafide', '69408-81-7']	283.132077	0.6611499999999998	positive	mcebio	pluskal_mce_1D1_G18_id
BEWLUEOYYPKPQL-PGRDOPGGSA-N	BEWLUEOYYPKPQL	CC(=O)N1CCN(Cc2ccc(C(C)Nc3nccc(N4C(=O)OCC4C(C)C)n3)cc2)CC1	CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1	Mutant IDH1 inhibitor	['Mutant IDH1 inhibitor', '1429180-08-4', '(4S)-3-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one', 'SCHEMBL14831541', 'CHEMBL3682093', 'BDBM146427', 'BCP16459', 'EX-A5618', 'AKOS030526517', 'NCGC00378582-01', 'HY-13972', 'MS-28605', 'A921124', 'US8957068, 556', '(4S)-3-(2-{[(1S)-1-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}ethyl]amino}pyrimidin-4-yl)-4-isopropyl-1,3-oxazolidin-2-one', '(4S)-3-[2-[[(1S)-1-[4-[(4-Acetyl-1-piperazinyl)methyl]phenyl]ethyl]amino]-4-pyrimidinyl]-4-(1-methylethyl)-2-oxazolidinone', 'Mutant IDH1 inhibitor', 'Mutant IDH1 inhibitor', '1429180-08-4']	466.269239	2.42436	positive	mcebio	pluskal_mce_1D1_G18_id
LAPHNLUPQPQSKF-UHFFFAOYSA-N	LAPHNLUPQPQSKF	O=Nc1c(-c2c(O)[nH]c3c2cc(F)cc3)[nH]c2ccccc12	O=Nc1c(-c2c(O)[nH]c3c2cc(F)cc3)[nH]c2ccccc12	5'-fluoroindirubinoxime	"[""5'-fluoroindirubinoxime"", '861214-33-7', ""5'-FIO"", '5-fluoro-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one', ""5'-Fluoro-1H,1'H-[2,3']biindolylidene-3,2'dione 3-oxime"", ""5'-Fluoro-1H,1'H-[2,3']biindolylidene-3,2'dione3-oxime"", 'PD 082106', ""5/'-Fluoroindirubinoxime"", 'GTPL4855', 'SCHEMBL3854818', 'SCHEMBL13714089', 'SCHEMBL21480102', 'A05-A4B1-II', 'MFCD18086923', 'AKOS024457940', 'AKOS037649397', 'AKOS040759366', 'NCGC00387133-01', 'BS-18188', 'PD050350', 'PD070134', 'PD117768', 'PD158678', 'HY-103464', 'CS-0027945', 'D80574', 'Q27073977', '5-fluoro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol', '(3Z)-5-fluoro-3-[(3E)-3-hydroxyiminoindolin-2-ylidene]indolin-2-one', '5-Fluoro-3-[3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one', ""5'-fluoroindirubinoxime"", ""5'-Fluoroindirubinoxime"", '861214-33-7']"	295.075705	2.4789200000000005	both	mcebio	pluskal_mce_1D1_G18_id
FYSRKRZDBHOFAY-UHFFFAOYSA-N	FYSRKRZDBHOFAY	NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1	NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1	VX-702	['VX-702', '745833-23-2', '479543-46-9', 'VX 702', 'VX702', '2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ureido)nicotinamide', '1-(5-carbamoyl-6-(2,4-difluorophenyl)pyridin-2-yl)-1-(2,6-difluorophenyl)urea', '6-[(aminocarbonyl)(2,6-difluorophenyl)amino]-2-(2,4-difluorophenyl)-3-pyridinecarboxamide', '6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxamide', 'CHEMBL1090090', '527E7SK68P', 'VX-702 (VX702)', '745833-23-2 (or 479543-46-9)', '6-(Carbamoyl(2,6-difluorophenyl)amino)-2-(2,4-difluorophenyl)nicotinamide', '3-Pyridinecarboxamide, 6-((aminocarbonyl)(2,6-difluorophenyl)amino)-2-(2,4-difluorophenyl)-', '6-((Aminocarbonyl)(2,6-difluorophenyl)amino)-2-(2,4-difluorophenyl)-3-pyridinecarboxamide', '2-(2,4-Difluorophenyl)-6-(1-[2,6-difluorophenyl)ureido]nicotinamide', '6-[Carbamoyl(2,6-difluorophenyl)amino]-2-(2,4-difluorophenyl)nicotinamide', 'C19H12F4N4O2', 'I14-1965', 'Kinome_3176', 'VX-702, Free Base', 'MLS006011165', 'SCHEMBL185712', 'UNII-527E7SK68P', 'GTPL6059', 'CHEBI:94489', 'DTXSID50963974', 'EX-A013', 'KVK-702', 'FYSRKRZDBHOFAY-UHFFFAOYSA-N', 'BCPP000016', 'HMS3244H04', 'HMS3244H08', 'HMS3244H12', 'HMS3656J20', 'HMS3674G05', 'BCP01860', 'BCP28564', 'BDBM50314071', 'HB1308', 'MFCD11616590', 'NSC775665', 'NSC800967', 's6005', 'AKOS015902395', 'CCG-268686', 'CS-0074', 'DB05470', 'NSC-775665', 'NSC-800967', 'SB16636', 'VX702;  VX-702', '2-(2,4-difluorophenyl)-6-[1-(2,6-difluorophenyl)carbamoylamino]pyridine-3-carboxamide', 'NCGC00249684-01', 'NCGC00249684-14', 'AC-35968', 'AS-16241', 'HY-10401', 'SMR004702934', 'FT-0652364', 'FT-0675854', 'FT-0696780', 'NS00072183', 'SW219722-1', 'V0147', 'A19416', 'A851500', 'J-505475', 'BRD-K07736136-001-01-2', 'Q27089207', '6-[(Aminocarbonyl)(2,6-difluorophenyl)amino]-2-(2,4-difluorophenyl)-3-pyridinecarboxa mide', '2-(2,4-Difluorophenyl)-6-{(2,6-difluorophenyl)[hydroxy(imino)methyl]amino}pyridine-3-carboximidic acid', 'EC-000.2363', 'VX-702', 'VX-702', '745833-23-2']	404.089639	2.4247500000000013	positive	mcebio	pluskal_mce_1D1_G18_id
NOYPYLRCIDNJJB-UHFFFAOYSA-N	NOYPYLRCIDNJJB	COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC	COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC	trimetrexate	['trimetrexate', '52128-35-5', 'CI-898', 'Jb-11', 'Trimetrexatum [INN-Latin]', 'Trimetrexato [INN-Spanish]', 'NSC-249008', 'TMQ', 'NSC 249008', '5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine', 'NSC249008', 'UPN4ITI8T4', 'CHEMBL119', '5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)quinazoline-2,4-diamine', '2,4-Diamino-5-methyl-6-((3,4,5-trimethoxyanilino)methyl)quinazoline', '2,4-Quinazolinediamine, 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-', '5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine', 'Trimetrexato', 'Trimetrexatum', 'Trimetrexate Hydrate', 'JB 11', '2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline', 'HSDB 6545', 'NCGC00161419-02', 'UNII-UPN4ITI8T4', 'Trimetrexate (USAN/INN)', 'Trimetrexate [USAN:INN:BAN]', '5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine', '5-Methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-2,4-quinazolinediamine', '251301-18-5', 'TRIMETREXATE [MI]', 'TRIMETREXATE [INN]', 'TRIMETREXATE [HSDB]', 'TRIMETREXATE [USAN]', 'SCHEMBL3983', 'TRIMETREXATE [VANDF]', 'BIDD:GT0129', 'TRIMETREXATE [WHO-DD]', 'CHEBI:9737', 'GTPL7613', 'DTXSID3023714', 'BDBM18268', 'NOYPYLRCIDNJJB-UHFFFAOYSA-N', 'BCP15515', '2,4-Quinazolinediamine,5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-', '6-[((3,4,5-Trimethoxyphenyl)amino)methyl]-5-methyl-2,4-quinazolinediamine', 'AKOS030257627', 'DB01157', '5-methyl-6-({[3,4,5-tris(methyloxy)phenyl]amino}methyl)quinazoline-2,4-diamine', 'NCGC00161419-01', 'NCGC00161419-03', 'NCGC00161419-04', '72828-03-6', 'HY-10373', 'MS-25931', 'FT-0649497', 'NS00068348', 'D06238', 'F85148', 'EN300-7481403', 'A913386', 'Q7842225', '2, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-', '2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyphenylamino)methyl]quinazoline', 'Neutrexin', 'trimetrexate', 'Trimetrexate', '52128-35-5']	369.18009	-0.3263799999999981	positive	mcebio	pluskal_mce_1D1_G18_id
XOLMRFUGOINFDQ-YBEGLDIGSA-N	XOLMRFUGOINFDQ	O=C1NC(=NCc2cccs2)SC1=Cc1cc2cccnc2cc1	O=C1NC(=NCc2cccs2)S/C1=C\c1cc2cccnc2cc1	Ro-3306	['Ro-3306', '872573-93-8', 'RO 3306', '5-(6-Quinolinylmethylene)-2-[(2-thienylmethyl)amino]-4(5H)-thiazolone', '(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one', 'CHEMBL393929', '(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one', 'SCHEMBL4874056', 'SCHEMBL26092662', 'EX-A575', '(Z)-5-(Quinolin-6-ylmethylene)-2-((thiophen-2-ylmethyl)amino)thiazol-4(5H)-one', '(Z)-5-(Quinolin-6-ylmethylene)-2-[(thiophen-2-ylmethyl)amino]thiazol-4(5H)-one', 'XOLMRFUGOINFDQ-YBEGLDIGSA-N', 'BDBM181049', 'HMS3229B19', 'XJB57393', 'BDBM50205472', 'MFCD17392573', 's7747', 'AKOS024458017', 'CCG-268045', 'CS-3790', 'AC-33718', 'HY-12529', 'RO-3306?', 'R0201', 'RO-3306, >=98% (HPLC)', 'BRD-K78373679-001-01-1', 'Q27463911', '5-(Quinolin-6-ylmethylene)-2-(thiophen-2-ylmethylamino)thiazol-4(5H)-one', '(Z)-5-(quinolin-6-ylmethylene)-2-(thiophen-2-ylmethylamino)thiazol-4(5H)-one', '2-[(thiophen-2-ylmethyl)-amino]-5-[1-quinolin-6-yl-meth-(z)-ylidene]-thiazol-4-one', '(5Z)-5-[(quinolin-6-yl)methylidene]-2-{[(thiophen-2-yl)methyl]amino}-4,5-dihydro-1,3-thiazol-4-one', 'Ro-3306', 'Ro-3306', '872573-93-8']	351.050004	3.5185600000000017	both	mcebio	pluskal_mce_1D1_G18_id
GULSIMHVQYBADX-FQEVSTJZSA-N	GULSIMHVQYBADX	CC(C)(CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2c(ccc(-c3cc(OC(F)F)cc(F)c3)c2)O1)C(=O)O	CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2c(ccc(-c3cc(OC(F)F)cc(F)c3)c2)O1)C(=O)O	Cintirorgon	['Cintirorgon', '2055536-64-4', 'LYC-55716', 'Cintirorgon [INN]', '3-[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid', 'LPN433P0EA', 'CHEMBL4472508', 'LYC55716', '(S)-3-(6-(3-(difluoromethoxy)-5-fluorophenyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)-2,2-dimethylpropanoic acid', '2H-1,4-Benzoxazine-2-propanoic acid, 6-(3-(difluoromethoxy)-5-fluorophenyl)-3,4-dihydro-alpha,alpha-dimethyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)-, (2S)-', '2H-1,4-Benzoxazine-2-propanoic acid, 6-[3-(difluoromethoxy)-5-fluorophenyl]-3,4-dihydro-alpha,alpha-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-, (2S)-', 'UNII-LPN433P0EA', 'CINTIRORGON [WHO-DD]', 'Cintirorgon (LYC-55716)', 'SCHEMBL18302870', 'GTPL10045', 'WLZ3537', '3-[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)benzenesulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid', 'BCP28882', 'EX-A2635', 'BDBM50515653', 'NSC803601', 's8860', 'CS-7496', 'NSC-803601', 'LYC-55716LYC-55716', 'AC-36326', 'MS-30640', 'compound 32J [WO2016201225A1]', 'HY-104037', 'F78355', 'LYC 55716;LYC55716; LYC-55716', '(2S)-6-[3-(Difluoromethoxy)-5-fluorophenyl]-3,4-dihydro-alpha,alpha-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-2H-1,4-benzoxazine-2-propanoic acid', '(S)-3-(6-(3-(difluoromethoxy)-5-fluorophenyl)-4-(3-(trifluoromethyl)phenylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)-2,2-dimethylpropanoic acid', '3-((2S)-6-(3-(Difluoromethoxy)-5-fluorophenyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanoic acid', 'A16863', 'Cintirorgon', 'Cintirorgon', '2055536-64-4']	603.115028	4.721930000000005	negative	mcebio	pluskal_mce_1D1_G18_id
AUBGZAJDHUHMAE-UHFFFAOYSA-N	AUBGZAJDHUHMAE	O=C(Nc1nn(Cc2c(C(F)(F)F)cccc2F)cc1)c1c(F)cccc1F	O=C(Nc1nn(Cc2c(C(F)(F)F)cccc2F)cc1)c1c(F)cccc1F	GSK-5498A	['GSK-5498A', '1253186-49-0', '2,6-difluoro-N-(1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-yl)benzamide', 'CHEMBL4863881', '2,6-difluoro-N-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide', '2,6-difluoro-N-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-1H-pyrazol-3-yl)benzamide', '2,6-Difluoro-N-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]benzamide', '2,6-difluoro-N-{1-[2-fluoro-6-(trifluoromethyl)benzyl]-1H-pyrazol-3-yl}benzamide', '2,6-DIFLUORO-N-(1-{[2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL]METHYL}PYRAZOL-3-YL)BENZAMIDE', 'SCHEMBL715052', 'GSK5498A', 'GSK 5498A', 'CHEBI:176897', 'BCP23928', 'GSK5498A;GSK 5498A', 'BDBM50575334', 'AKOS030526358', 'CS-3631', 'NCGC00485916-01', 'HY-12521', 'MS-26758', 'F85100', 'GSK-5498A', 'GSK-5498A', '1253186-49-0']	399.080631	4.0750600000000015	positive	mcebio	pluskal_mce_1D1_G18_id
PNMYJIOQIAEYQL-UHFFFAOYSA-N	PNMYJIOQIAEYQL	Nc1nc(-c2c(Cl)c(Cl)ccc2)cc(NC2CC2)n1	Nc1nc(-c2c(Cl)c(Cl)ccc2)cc(NC2CC2)n1	TH588	['TH588', '1609960-31-7', 'N4-Cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine', 'N~4~-Cyclopropyl-6-(2,3-Dichlorophenyl)pyrimidine-2,4-Diamine', 'TH 588', 'TH-588', 'CHEMBL3782004', '4-N-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine', '6-(2,3-Dichlorophenyl)-N4-cyclopropylpyrimidine-2,4-diamine', 'N4-Cyclopropyl-6-(2,3-dichlorophenyl)-2,4-pyrimidinediamine', '1609960-31-7 (free base)', '2GE', 'SCHEMBL15757649', 'SCHEMBL26128076', 'EX-A650', 'PNMYJIOQIAEYQL-UHFFFAOYSA-N', 'DTXSID101188668', 'BCP10995', 'BDBM50152124', 'MFCD28963908', 'NSC782923', 's7632', 'AKOS026750322', 'CCG-267417', 'CS-4507', 'NSC-782923', 'NCGC00384192-02', 'AC-33078', 'AS-16451', 'HY-12814', 'FT-0700225', 'J-690218', 'Q27452987', '2,4-PYRIMIDINEDIAMINE, N4-CYCLOPROPYL-6-(2,3-DICHLOROPHENYL)-', 'TH588', 'TH588', '1609960-31-7']	294.043902	2.4656600000000006	positive	mcebio	pluskal_mce_1D1_G18_id
AWNXKZVIZARMME-UHFFFAOYSA-N	AWNXKZVIZARMME	CC(C)(O)CNc1ncc(-c2nc(Nc3cc(Cl)ncc3)ncc2)c(CC2CC2)n1	CC(C)(O)CNc1ncc(-c2nc(Nc3cc(Cl)ncc3)ncc2)c(CC2CC2)n1	Vps34-IN-1	"['Vps34-IN-1', '1383716-33-3', 'VPS34-IN1', ""1-((2-((2-chloropyridin-4-yl)amino)-4'-(cyclopropylmethyl)-[4,5'-bipyrimidin]-2'-yl)amino)-2-methylpropan-2-ol"", 'CHEMBL3913746', '1-[[5-[2-[(2-chloropyridin-4-yl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol', ""1-({2-[(2-CHLOROPYRIDIN-4-YL)AMINO]-4'-(CYCLOPROPYLMETHYL)-[4,5'-BIPYRIMIDIN]-2'-YL}AMINO)-2-METHYLPROPAN-2-OL"", '1-[(5-{2-[(2-chloropyridin-4-yl)amino]pyrimidin-4-yl}-4-(cyclopropylmethyl)pyrimidin-2-yl)amino]-2-methylpropan-2-ol', 'Vps34IN1;VPS34 IN1', 'GTPL9378', 'SCHEMBL9957245', 'AWNXKZVIZARMME-UHFFFAOYSA-N', 'example 16a [US8685993]', 'BCP25165', 'EX-A2444', 'BDBM50197067', 's7980', 'AKOS030526472', 'CCG-268956', 'CS-5249', 'NCGC00387732-02', ""1-(2-(2-chloropyridin-4-ylamino)-4'-(cyclopropylmethyl)-4,5'-bipyrimidin-2'-ylamino)-2-methylpropan-2-ol"", 'AC-32651', 'BS-15482', 'HY-12795', 'C72536', 'A900827', ""1-[[2-[(2-chloro-4-pyridinyl)amino]-4'-(cyclopropylmethyl)[4,5'-bipyrimidin]-2'-yl]amino]-2-methyl-2-Propanol"", 'B0084-470848', 'Vps34-IN-1', 'Vps34-IN-1', '1383716-33-3']"	425.173086	2.28434	both	mcebio	pluskal_mce_1D1_G18_id
FXHHASJVTYRJHH-UHFFFAOYSA-N	FXHHASJVTYRJHH	O=C(O)c1cn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)nc1	O=C(O)c1cn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)nc1	JNJ-42041935	['JNJ-42041935', '1193383-09-3', 'JNJ 42041935', '1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid', '1-(6-Chloro-5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)-1H-pyrazole-4-carboxylic acid', 'CHEMBL3115312', 'T4PPL01131', '1-[6-chloro-5-(trifluoromethoxy)-1H-1,3-benzodiazol-2-yl]-1H-pyrazole-4-carboxylic acid', '1H-Pyrazole-4-carboxylic acid, 1-(6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl)-', '1H-Pyrazole-4-carboxylic acid, 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]-', '1-(5-CHLORO-6-(TRIFLUOROMETHOXY)-1H-BENZO[D]IMIDAZOL-2-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID', 'UNII-T4PPL01131', 'FXHHASJVTYRJHH-UHFFFAOYSA-N', 'JNJ42041935', 'C12H6ClF3N4O3', 'SCHEMBL1192988', 'EX-A740', 'BDBM475501', 'BCP16311', 'BDBM50446900', 'MFCD25541711', 'US10851083, Example 113', 'AKOS030260391', 'CS-4216', 'NCGC00484069-01', 'AC-36019', 'BS-14602', 'HY-12832', 'JNJ-42041935?', 'J-690055', 'Q27289665', '1-(6-Chloro-5-trifluoromethoxy-1H-benzoimidazol-2-yl)-', '1-[5-chloro-6-(trifluoromethoxy)-3H-1,3-benzodiazol-2-yl]pyrazole-4-carboxylic acid', 'HIF-PHD Inhibitor II', 'JNJ-42041935', 'JNJ-42041935', '1193383-09-3']	346.008052	1.86325	both	mcebio	pluskal_mce_1D1_G19_id
VRTWBAAJJOHBQU-KMWAZVGDSA-N	VRTWBAAJJOHBQU	COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc(C4C6CCC(C6)N4C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	Ledipasvir	['Ledipasvir', '1256388-51-8', 'GS-5885', 'GS5885', 'Ledipasvir acetonate', 'GS 5885', 'Ledipasvir [USAN]', 'CHEBI:85089', 'WHO 9796', '013TE6E4WV', 'Ledipasvir (USAN)', 'UNII-013TE6E4WV', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptan-5-yl)-3-methyl-1-oxobutan-2-yl)carbamate', 'methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-Difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'LEDIPASVIR ACETONATE [JAN]', 'Ledipasvir [USAN:INN]', 'C49H54F2N8O6', 'LEDIPASVIR [MI]', 'LEDIPASVIR [INN]', 'LEDIPASVIR [VANDF]', 'LEDIPASVIR [WHO-DD]', 'SCHEMBL2706494', 'CHEMBL2374220', 'LEDIPASVIR [ORANGE BOOK]', 'SCHEMBL15116943', 'GTPL11271', 'DTXSID90154829', 'EX-A411', 'VRTWBAAJJOHBQU-KMWAZVGDSA-N', 'Harvoni (ledipasvir + sofosbuvir)', 'HARVONI COMPONENT LEDIPASVIR', 'BDBM50505966', 'MFCD25976756', 'AKOS027323908', 'LEDIPASVIR COMPONENT OF HARVONI', 'CS-1653', 'DB09027', 'NCGC00378990-02', 'NCGC00378990-05', 'AC-28378', 'AS-56214', 'HY-15602', 'Methyl ((1S)-1-((1R,3S,4S)-3-(5-(9,9-difluoro-7-(2-((6S)-5-(N-(methoxycarbonyl)- l-valyl)-5-azaspiro(2.4)hept-6-yl)-1H-imidazol-4-yl)-9H-fluoren-2-yl)-1H-benzimidazol-2-yl)-2-azabicyclo(2.2.1)heptane-2-carbonyl)-2-methylpropyl)carbamate', 'D10442', 'EN300-37158594', 'Q15409409', 'Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-yl)-1H-benzimidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro(2.4)hept-5-yl)carbonyl)-2-methylpropyl)-, methyl ester', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2, AldrichCPR', 'methyl N-[(1S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-6-azaspiro[2.4]heptane-6-carbonyl]-2-methyl-propyl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbama', '(non-Isotopelabelled)Ledipasvir-13C2, d6', 'Methyl=[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[N-(methoxycarbonyl)-L-valyl]-2-azabicyclo[2.2.1]heptane-3-yl]-1H-benzoimidazole-6-yl]-9H-fluorene-2-yl]-1H-imidazole-2-yl]-5-azaspiro[2.4]heptane-5-yl]-3-methyl-1-oxobutane-2-yl]carbamate', '1441674-54-9', 'Ledipasvir (acetone)', 'Ledipasvir acetone', '3J78ET35HX', 'Ledipasvir acetone solvate', 'UNII-3J78ET35HX', 'Ledipasvir acetonate (JAN)', 'methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propan-2-one', 'Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-yl)-1H-benzimidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro(2.4)hept-5-yl)carbonyl)-2-me', 'GS-5885 acetone', 'EX-A1089', 'HY-15602A', 's4434', 'CS-1979', 'AC-28976', 'MS-31768', 'D10599', 'I11799', 'Q27896230', 'Ledipasvir', 'Ledipasvir (acetone)', '1441674-54-9']	888.413438	6.819980000000006	missing	mcebio	pluskal_mce_1D1_G19_id
XOZLHJMDLKDZAL-UHFFFAOYSA-N	XOZLHJMDLKDZAL	COC1(c2c(C)c3c(s2)c(N2CCOCC2)nc(-c2cnc(N)nc2)n3)COC1	COC1(c2c(C)c3c(s2)c(N2CCOCC2)nc(-c2cnc(N)nc2)n3)COC1	GNE-317	['GNE-317', '1394076-92-6', 'CHEMBL2178608', '5-(6-(3-methoxyoxetan-3-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine', '5-[6-(3-methoxyoxetan-3-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine', '5-[6-(3-methoxyoxetan-3-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine', 'SCHEMBL19183441', 'GNE 317', 'GNE317; GNE 317', 'BCP23939', 'EX-A1558', 'GNE-317?', 'BDBM50398399', 's7798', 'AKOS030526479', 'CCG-268819', 'CS-3961', 'NCGC00481572-02', 'AC-35494', 'BS-15486', 'HY-12763', 'A886012', 'Z3247512072', 'GNE317', 'A13992', 'GNE-317', 'GNE-317', '1394076-92-6']	414.14741	0.0683400000000014	missing	mcebio	pluskal_mce_1D1_G19_id
SNMCWIDCSPHZRD-UHFFFAOYSA-N	SNMCWIDCSPHZRD	COc1c2ccccn2c(C(=O)c2cc(C(=O)O)c(N)cc2)c1C	COc1c2ccccn2c(C(=O)c2cc(C(=O)O)c(N)cc2)c1C	848463-13-8	['848463-13-8', 'SSR128129E free acid', '2-Amino-5-[(1-Methoxy-2-Methylindolizin-3-Yl)carbonyl]benzoic Acid', 'SSR128129E (free acid)', '2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid', 'Benzoic acid, 2-amino-5-[(1-methoxy-2-methyl-3-indolizinyl)carbonyl]-', 'SCHEMBL145931', 'GTPL7850', 'CHEMBL4303459', 'CHEBI:73307', 'SNMCWIDCSPHZRD-UHFFFAOYSA-N', 'HMS3745M19', 'HY-15599A', 'AKOS030526924', 'CS-3468', 'SB19383', 'SSR-128129', 'A914972', 'Q27088876', '2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)-carbonyl]benzoic acid', 'SSR free acid;SSR-128129E free acid', '848318-25-2', 'SSR128129E', 'sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate', 'sodium 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate', 'SSR', 'SCHEMBL3954653', 'CHEBI:73280', 'SSR 128129E', 'sodium;2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate', 'FGFR inhibitor', 'AGN-PC-0I5UWY', 'SSR128129E (SSR)', 'HMS3653A15', 'BCP08581', 'EX-A2162', 'SSR-128129E', 's7167', 'AKOS025404910', 'CCG-267984', 'CS-3467', 'NCGC00386304-02', 'AC-32962', 'AS-17067', 'DA-41219', 'HY-15599', 'FT-0721597', 'SW219860-1', 'A13211', 'A857234', 'Q27105010', '848463-13-8', 'SSR128129E', '848318-25-2']	324.111007	1.49165	both	mcebio	pluskal_mce_1D1_G19_id
GJODSFZNKNHKML-SNAWJCMRSA-N	GJODSFZNKNHKML	COC(=O)c1c(NC(=O)C=CC(=O)O)cc(-c2cccs2)s1	COC(=O)c1c(NC(=O)/C=C/C(=O)O)cc(-c2cccs2)s1	HTS01037	['HTS01037', '682741-29-3', 'HTS 01037', '(E)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid', 'CHEMBL1077990', '4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-4-oxo-2-butenoic acid', 'MLS000850039', 'GTPL6736', 'SCHEMBL13720444', 'CHEBI:186187', 'BDBM50310988', 'CCG-42982', 'AKOS040741846', 'compound 1 [PMID: 19754198]', 'CS-6858', 'MS-25116', 'SMR000456057', 'HY-101503', 'SR-01000632936-1', 'Q27077997', '4-{[2-methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-4-oxo-2-butenoic acid', 'HTS01037', 'HTS01037', '682741-29-3']	337.007864	2.0271599999999994	both	mcebio	pluskal_mce_1D1_G19_id
FIKPXCOQUIZNHB-WDEREUQCSA-N	FIKPXCOQUIZNHB	CC1CNC(=O)c2c3nc(ccn3nc2)NC(C)c2c(ccc(F)c2)O1	C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1	Repotrectinib	['Repotrectinib', '1802220-02-5', 'TPX-0005', 'Ropotrectinib', 'Augtyro', '08O3FQ4UNP', 'Repotrectinib [USAN]', 'TPX0005', '(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one', 'Repotrectinib(TPX-005)', 'TRX-0005', 'Repotrectinib (USAN)', '(13E,14E,3R,6S)-45-fluoro-3,6-dimethyl-5-oxa-2,8-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-4(1,2)-benzenacyclononaphan-9-one', '1,15-Etheno-1H-pyrazolo(4,3-F)(1,4,8,10)benzoxatriazacyclotridecin-4(5H)-one, 11-fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-, (7S,13R)-', '1,15-Etheno-1H-pyrazolo[4,3-f][1,4,8,10]benzoxatriazacyclotridecin-4(5H)-one,11-fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-, (7S,13R)-', 'repotrectinibum', 'UNII-08O3FQ4UNP', 'REPOTRECTINIB [INN]', 'REPOTRECTINIB [WHO-DD]', 'CHEMBL4298138', 'SCHEMBL16946804', 'GTPL10316', 'CHEBI:229220', 'TPX 0005 [WHO-DD]', 'BDBM374727', 'EX-A2572', 'TPX 0005', 'US10246466, Example 93', 'NSC800522', 's8583', 'AKOS037648789', 'CCG-268096', 'CS-7628', 'NSC-800522', 'AC-31283', 'BS-15622', 'example 93 [US20170334929A1]', 'HY-103022', 'C73438', 'D11454', 'A910911', '(13E,14E,3R,6S)-45-fluoro-3,6-dimethyl-5-oxa-2,8-diaza-1(5,3)pyrazolo[1,5-a]pyrimidina-4(1,2)-benzenacyclononaphan-9-one', '(1Z)-6-Fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo(13.5.2.04,9.018,22)docosa-1,4,6,8,15,19,21-heptaen-14-one', '(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo[13.5.2.0,.0,]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one', '(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo[13.5.2.0?,?.0(1)?,(2)(2)]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one', '(3R,11S)-6-Fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one', '(3R,6S,)-45-Fluoro-3,6-dimethyl-5-oxa-2,8-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-4(1,2)-benzenanonaphan-9-one', '(7S,13R)-11-fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-1,15-etheno-1H-pyrazolo[4,3-f][1,4,8,10]benzoxatriazacyclotridecin-4(5H)-one', '(7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrahydro-1,15-ethenopyrazolo[4,3- f][1,4,8,10]benzoxatriazacyclotridecin-4(5H)- one', '1,15-Etheno-1H-pyrazolo(4,3-f)(1,4,8,10)benzoxatriazacyclotridecin-4(5H)-one, 11-fluoro-2,6,7,13-tetrahydro-7,13-dimethyl-, (14Z)-', 'Repotrectinib', 'Repotrectinib', '1802220-02-5']	355.144453	1.3855499999999996	both	mcebio	pluskal_mce_1D1_G19_id
WFOVEDJTASPCIR-UHFFFAOYSA-N	WFOVEDJTASPCIR	Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1	Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1	cmpd101	['cmpd101', '865608-11-3', 'compound 101', '3-({[4-Methyl-5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)-N-[2-(Trifluoromethyl)benzyl]benzamide', 'CHEMBL1738877', '3-[[[4-Methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]methyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-benzamide', 'compound 101 [PMID: 21596927]', 'Takeda compound 101', '3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide', '3-[[[4-Methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]methyl]amino]-N-[[2-(trifluoromethyl)phenyl]-methyl]-benzamide', '3-[[[4-Methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]methyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide', '3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide', '3pvu', 'QRW', 'CID 11677079', '3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide hydrochloride', 'C24H21N6OF3.HCl', 'GTPL8437', 'SCHEMBL23083238', 'WFOVEDJTASPCIR-UHFFFAOYSA-N', 'EX-A4727', 'BDBM50257350', 'HB2840', 'AKOS027470239', 'NCGC00480744-01', 'NCGC00480744-02', 'MS-28594', 'HY-103045', 'CS-0023650', 'G15857', 'Q27076151', '3-({[4-methyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}amino)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide', 'cmpd101', 'CMPD101', '865608-11-3']	466.172894	3.4585300000000023	both	mcebio	pluskal_mce_1D1_G19_id
MTXNPMAFURZVJC-WSTZPKSXSA-N	MTXNPMAFURZVJC	CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2c(C)ncs2)cc1)C(C)(C)S	CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2c(C)ncs2)cc1)C(C)(C)S	2098836-54-3	['2098836-54-3', '(2S,4R)-1-((R)-2-acetamido-3-mercapto-3-methylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', '(2S,4R)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', '(2S,4R)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide', 'SCHEMBL19985696', 'EX-A5444', 'AKOS037653357', 'AT11480', 'HY-111823', 'CS-0092894', 'EN300-22997631', 'VH032 thiol', 'VHL ligand 6', '2098836-54-3', 'VH032 thiol', '2098836-54-3']	490.170847	1.4201800000000009	positive	mcebio	pluskal_mce_1D1_G19_id
REVJNSVNICWODC-KIDMSAQOSA-N	REVJNSVNICWODC	CN(C)C1CN(C2CCc3c2c(F)ccc3)CC1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	CN(C)[C@H]1CN(C2CCc3c2c(F)ccc3)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	A-395	['A-395', '2089148-72-9', 'CHEMBL4104741', '(3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrrolidin-3-amine', '2089148-71-8', '(3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine', 'rel-(3R,4S)-1-(7-Fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrrolidin-3-amine', 'GTPL9525', 'SCHEMBL19549392', 'BDBM223987', 'EX-A5003', 'BDBM50241662', 'AKOS040732353', 'A-395 hydrochloride, >=98% (HPLC)', 'BA166576', 'MS-29046', 'HY-101512', 'A 395', 'CS-0021615', 'G16173', 'A-395 (5)', 'A392089148-72-9', 'rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrrolidin-3-amine (4)', 'J3.609.234C', 'A-395', 'A-395', '2089148-72-9']	486.246476	2.379460000000001	positive	mcebio	pluskal_mce_1D1_G19_id
RRKKJYBCPXAJAO-IBGZPJMESA-N	RRKKJYBCPXAJAO	NC(N)=NCCCC(NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O	NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O	SB290157	['SB290157', 'SB-290157', 'CHEMBL389348', 'N2-[(2,2-diphenylethoxy)acetyl]-L-arginine', '(2-(2,2-Diphenylethoxy)acetyl)-L-arginine', '259218-28-5', 'SB 290157', '(2S)-5-(diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid', 'starbld0022778', 'GTPL3529', 'SCHEMBL1568736', 'BDBM50322650', 'AKOS030260728', 'Q27088720', '(S)-2-(2-(2,2-diphenylethoxy)acetamido)-5-guanidinopentanoic acid', '(2S)-5-(diaminomethylideneamino)-2-[[2-[2,2-di(phenyl)ethoxy]acetyl]amino]pentanoic acid', '1140525-25-2', 'SB290157 (trifluoroacetate)', 'SB290157 trifluoroacetate', 'SB 290157 trifluoroacetate salt', '(2S)-5-(diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid', 'SB 290157 (trifluoroacetate salt)', 'sb-290157 trifluoroacetate', 'SB 290157 trifluoroacetate', 'CHEMBL5081342', 'SB290157 trifluoroacetate salt', 's8931', 'CS-6852', 'HY-101502A', 'MS-29741', 'J-003050', 'SB290157 trifluoroacetate salt, >=97% (HPLC)', 'N2-[(2,2-Diphenylethoxy)acetyl]-L-arginine trifluoroacetate', 'N2-[2-(2,2-Diphenylethoxy)acetyl]-L-arginine trifluoroacetate', 'SB290157', 'SB290157 (trifluoroacetate)', '1140525-25-2']	412.211055	1.3486800000000017	both	mcebio	pluskal_mce_1D1_G19_id
PMUJUSJUVIXDQC-LCYFTJDESA-N	PMUJUSJUVIXDQC	CCOC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccccc23)c1C	CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc23)c1C	VEGF Receptor 2 Kinase Inhibitor I	['VEGF Receptor 2 Kinase Inhibitor I', '15966-93-5', 'SU5408', 'Vegfr 2 kinase inhibitor I', 'Vegfr-2 inhi', 'VEGFR2 Kinase Inhibitor I', 'CHEMBL86943', 'ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate', 'U07H877HUF', 'SU 5408', '1H-Pyrrole-3-carboxylic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-, ethyl ester', '3-(2,4-dimethyl-3-ethoxycarbonylpyrrol-5-methylidenyl)-2-indolinone', 'Ethyl 2,4-dimethyl-5-(((3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl)-1H-pyrrole-3-carboxylate', 'ethyl 2,4-dimethyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrole-3-carboxylate', 'K00004', 'UNII-U07H877HUF', 'SCHEMBL378979', 'GTPL6053', 'HMS3229O05', 'BDBM50065308', 'HSCI1_000034', 'AKOS037515527', 'CCG-206803', 'CS-7523', 'VEGFR2 kinase inhibitor I(SU-5408)', 'VEGFR2 kinase inhibitor I(SU-5408)?', 'HY-103002', 'S6514', 'C73016', 'J-009628', 'Q27089130', '(Z )-3-[(2,4-dimethyl-3-(ethoxycarbonyl)pyrrol-5-yl)methylidenyl]indolin-2-one', '(Z)-ethyl 2,4-dimethyl-5-((2-oxoindolin-3-ylidene)methyl)-1H-pyrrole-3-carboxylate', '{(Z)-3-[(2,4-Dimethyl-3-(ethoxycarbonyl)pyrrol-5-yl)methylidenyl]indolin-2-one', 'ethyl (Z)-2,4-dimethyl-5-((2-oxoindolin-3-ylidene)methyl)-1H-pyrrole-3-carboxylate', '(Z)-3-[(2,4-Dimethyl-3-(ethoxycarbonyl)pyrrol-5-yl)methylidenyl]indolin-2-one; VEGF Receptor 2 Kinase Inhibitor I', '2,4-Dimethyl-5-[2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrole-3-carboxylic acid ethyl ester', '210303-54-1', 'VEGF Receptor 2 Kinase Inhibitor I', 'SU5408', '15966-93-5']	310.131742	2.646780000000001	both	mcebio	pluskal_mce_1D1_G20_id
YZCUMZWULWOUMD-UHFFFAOYSA-N	YZCUMZWULWOUMD	COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1	COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1	1610358-53-6	['1610358-53-6', '1610358-56-9', '1610358-59-2', 'BAY-1251152', '(+)-BAY-1251152', '(-)-BAY-1251152', 'BAY1251152', '5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amine', '(Inverted exclamation markA)-BAY-1251152', 'CHEMBL4756595', '( inverted exclamation markA)-BAY-1251152', '(+/-)-BAY-1251152', '( inverted exclamation markA)-Enitociclib', '(-)-Enitociclib', '((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone', '(+)-5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amine', '(R)-((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone', '(S)-((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone', '1610408-96-2', 'DL-Enitociclib', '(+)-Enitociclib', '(??)-Enitociclib', 'SCHEMBL15720569', 'YZCUMZWULWOUMD-UHFFFAOYSA-N', 'DTXSID701110196', 'BCP29512', 'BCP33292', 'BDBM50553483', 'NSC802450', 'AKOS040740628', 'EX-A2674-1', 'HY-103019A', 'NSC-802450', 'BAY 1251152?', 'MS-26910', 'CS-0028326', 'F82122', 'F82152', '(+/-)-BAY-1251152?', '(+)-BAY-1251152; (+)-VIP152', 'BAY-1251152; BAY 1251152; BAY1251152', '(-)-BAY-1251152;BAY-1251152; BAY 1251152; BAY1251152', '(-)-5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(S-methylsulfonimidoyl)methyl]-2-pyridinyl]-2-pyridinamine', '(rac)-5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}pyridin-2-amine', '5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-(4-(S-methylsulfonimidoylmethyl)pyridin-2-yl)pyridin-2-amine', '5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}pyridin-2-amine', '(±)-BAY-1251152', '1610358-53-6', '(±)-BAY-1251152', '1610358-53-6']	404.111853	2.692210000000001	both	mcebio	pluskal_mce_1D1_G20_id
SKDNDJWEBPQKCS-RIQBOWGZSA-N	SKDNDJWEBPQKCS	COC1CCC(n2c(C3CCCC(=O)N3c3cc(F)c(F)cc3)nc3c2ccc(-c2c(C)onc2C)c3)CC1	COC1CCC(n2c([C@@H]3CCCC(=O)N3c3cc(F)c(F)cc3)nc3c2ccc(-c2c(C)onc2C)c3)CC1	Inobrodib	['Inobrodib', 'CCS-1477', '2222941-37-7', 'CCS1477', 'Inobrodib [INN]', 'Inobrodib [USAN]', 'BW5QA5GEW7', 'Ccs 1477', 'CBP-IN-1', 'CCS-1477 (CBP-IN-1)', 'P300/cbp bromodomain inhibitor CCS1477', '(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one', '(S)-1-(3,4-Difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-((1r,4S)-4-methoxycyclohexyl)-1H-benzo[d]imidazol-2-yl)piperidin-2-one', '(S)-1-(3,4-Difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-(trans-4-methoxycyclohexyl)-1H-benzo[d]imidazol-2-yl)piperidin-2-one', '(6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one', '(S)-1-(3,4-Difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-((1R,4S)-4-methoxycyclohexyl)-1H-benzo(d)imidazol-2-yl)piperidin-2-one', '2-Piperidinone, 1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-4-isoxazolyl)-1-(trans-4-methoxycyclohexyl)-1H-benzimidazol-2-yl)-, (6S)-', '2-Piperidinone, 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-4-isoxazolyl)-1-(trans-4-methoxycyclohexyl)-1H-benzimidazol-2-yl]-, (6S)-', 'JHL', 'CCS1477; Inobrodib', 'Inobrodib [USAN:INN]', 'UNII-BW5QA5GEW7', 'CBP-?IN-?1', 'CHEMBL4785363', 'SCHEMBL20094038', 'SCHEMBL21515367', 'SCHEMBL22134021', 'SCHEMBL23433835', 'GTPL13063', 'CCS 1477 [WHO-DD]', 'GLXC-26849', 'EX-A3687', 'BDBM50602864', 'NSC818619', 's9667', 'WHO 11833', 'CCS-1477(CBP-IN-1)?', 'AKOS040732748', 'NSC-818619', '(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(trans-4-methoxycyclohexyl)-1H-benzimidazol-2-yl]piperidin-2-one', 'MS-29881', 'HY-111784', 'CS-0091862', 'CCS1477;CBP-IN-1;CBP/p300-IN-4', 'G16679', 'A930140', '(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1r,4r)-4-methoxycyclohexyl]-1,3-benzodiazol-2-yl]piperidin-2-one', '(S)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-(4-methoxycyclohexyl)-1H-benzo[d]imidazol-2-yl)piperidin-2-one', '(6S)-1-(3, 4-difluorophenyl)-6-[5-(3, 5-dimethyl-1, 2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one', 'CBP/p300-IN-4', 'Inobrodib', 'CBP/p300-IN-4', '2222941-37-7']	534.244247	5.621460000000006	both	mcebio	pluskal_mce_1D1_G20_id
YVXYHNKIOFSFMZ-UHFFFAOYSA-N	YVXYHNKIOFSFMZ	CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1	CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1	LY2955303	['LY2955303', '1433497-19-8', 'LY-2955303', 'EGR6ZG7M0Z', '4-(5-(3,5-di-tert-butylphenyl)-1-(4-(4-methylpiperazine-1-carbonyl)phenyl)-1H-pyrazol-3-yl)benzoic acid', '4-[5-(3,5-ditert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid', 'CHEMBL3814815', '4-(5-(3,5-Di-tert-butylphenyl)-1-(4-((4-methylpiperazin-1-yl)carbonyl) phenyl)-1H-pyrazol-3-yl)benzoic acid', '4-[5-(3,5-di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrazol-3-yl]benzoic acid', '4-[5-(3,5-Di-tert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic Acid', 'Benzoic acid, 4-(5-(3,5-bis(1,1-dimethylethyl)phenyl)-1-(4-((4-methyl-1-piperazinyl)carbonyl)phenyl)-1H-pyrazol-3-yl)-', 'UNII-EGR6ZG7M0Z', 'LY 2955303', 'SCHEMBL14918420', 'YVXYHNKIOFSFMZ-UHFFFAOYSA-N', 'BCP20655', 'EX-A2584', 'BDBM50178962', 'AKOS032953594', 'CS-7955', 'AC-36162', 'BS-15743', 'HY-107765', 'C72700', '4-[5-[3,5-Bis(1,1-dimethylethyl)phenyl]-1-[4-[(4-methyl-1-piperazinyl)carbonyl]phenyl]-1H-pyrazol-3-yl]benzoic acid', 'LY2955303', 'LY2955303', '1433497-19-8']	578.325691	5.718210000000006	positive	mcebio	pluskal_mce_1D1_G20_id
HCDMJFOHIXMBOV-UHFFFAOYSA-N	HCDMJFOHIXMBOV	CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21	CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21	Pemigatinib	"['Pemigatinib', '1513857-77-6', 'INCB054828', 'Pemazyre', 'Fgfr inhibitor INCB054828', 'Y6BX7BL23K', 'Pemigatinib [INN]', 'Pemigatinib [USAN]', 'INCB54828', 'INCB-54828', 'INCB-054828', 'UNII-Y6BX7BL23K', 'INCB 54828', '1513857-77-6 (free base)', ""2H-Pyrrolo(3',2':5,6)pyrido(4,3-d)pyrimidin-2-one, 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-1,3,4,7-tetrahydro-8-(4-morpholinylmethyl)-"", ""3-(2,6-Difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholinomethyl)-1,3,4,6-tetrahydro-2H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one"", ""3-(2,6-DIFLUORO-3,5-DIMETHOXYPHENYL)-1-ETHYL-8-(MORPHOLIN-4-YLMETHYL)-1,3,4,7-TETRAHYDRO-2H-PYRROLO(3',2':5,6)PYRIDO(4,3-D)PYRIMIDIN-2-ONE"", ""3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-[(morpholin-4-yl)methyl]-1,3,4,7-tetrahydro-2Hpyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one"", 'example 126 (WO2014007951)', 'example 126 [WO2014007951]', 'pemigatinibum', 'Pemazyre (TN)', ""3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholin-4-ylmethyl)-1,3,4,7-tetrahydro-2H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one"", 'PEMIGATINIB [MI]', 'PEMIGATINIB [JAN]', 'Pemigatinib [USAN:INN]', 'PEMIGATINIB [WHO-DD]', 'Pemigatinib (JAN/USAN/INN)', 'GTPL9767', 'Pemigatinib (INCB054828)', 'CHEMBL4297522', 'SCHEMBL15556271', 'PEMIGATINIB [ORANGE BOOK]', 'HCDMJFOHIXMBOV-UHFFFAOYSA-N', 'BDBM301310', 'DTXSID501027955', 'EX-A4049', 'MFCD31706227', 'NSC816556', 'US10131667, Example 126', 'AKOS040734158', 'AT15587', 'DB15102', 'INCB054828INCB054828', 'NSC-816556', 'AC-36489', 'AS-78489', 'HY-109099', 'CS-0039499', 'D11417', 'A936247', 'EN300-22847362', '11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetraazatricyclo[7.4.0.0(2),?]trideca-1,3,6,8-tetraen-12-one', '11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one', '11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(morpholin-4-yl)methyl]-5,7,11,13-tetraazatricyclo[7.4.0.0,2,6]trideca-1(9),2(6),3,7-tetraen-12-one', ""3-(2,6-Difluoro-3,5-dimethoxyphenyl)-1-ethyl-1,3,4,7-tetrahydro-8-(4-morpholinylmethyl)-2H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one"", ""3-(2,6-Difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-((morpholin-4-yl)methyl)-1,3,4,7-tetrahydro-2H-pyrrolo(3',2':5,6)pyrido(4,3-d)pyrimidin-2-one"", ""3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholin-4-ylmethyl)-1,3,4,7-tetrahydro-2H-pyrrolo[3'',2'':5,6]pyrido[4,3-d]pyrimidin-2-one"", '3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholin-4-ylmethyl)-4,7-dihydropyrrolo[4,5]pyrido[1,2-d]pyrimidin-2-one', ""3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholinomethyl)-3,4-dihydro-1H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2(7H)-one"", 'Pemigatinib', 'Pemigatinib', '1513857-77-6']"	487.203111	1.4331200000000002	positive	mcebio	pluskal_mce_1D1_G20_id
QVOGVAVHOLLLAZ-UHFFFAOYSA-N	QVOGVAVHOLLLAZ	COc1c(Nc2nc(-c3nn(Cc4c(F)cc(OCCO)cc4F)c4ccccc34)ncc2OC)ccnc1	COc1c(Nc2nc(-c3nn(Cc4c(F)cc(OCCO)cc4F)c4ccccc34)ncc2OC)ccnc1	BAY-1816032	['BAY-1816032', '1891087-61-8', 'BAY 1816032', '2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol', '2-[3,5-Difluoro-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol', '2-{3,5-difluoro-4-[(3-{5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl}indazol-1-yl)methyl]phenoxy}ethanol', 'CHEMBL5084426', 'SCHEMBL17606911', 'BCP29513', 'EX-A2675', 'NSC803409', 's8945', 'AKOS040732538', 'AT38604', 'BAY1816032', 'NSC-803409', 'AC-36460', 'BAY-1816032?', 'BB166427', 'MS-29875', 'CID 118958833', 'DB-133370', 'HY-103020', 'CS-0023128', 'BAY1816032;BAY 1816032', '2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol', '2-(3,5-Difluoro-4-((3-(5-methoxy-4-(3-methoxypyridin-4-ylamino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethanol', 'CVQ', 'BAY-1816032', 'BAY-1816032', '1891087-61-8']	534.18271	1.3350999999999993	both	mcebio	pluskal_mce_1D1_G20_id
ZSSLCFLHEFXANG-GOSISDBHSA-N	ZSSLCFLHEFXANG	Fc1cc2c(OCC(n3c(CCNCc4ccccc4)c[nH]c3=S)C2)c(F)c1	Fc1cc2c(OC[C@H](n3c(CCNCc4ccccc4)c[nH]c3=S)C2)c(F)c1	Zamicastat	['Zamicastat', '1080028-80-3', 'Zamicastat [INN]', 'YLU32D0DNV', '1080028-80-3 (free base)', '(R)-5-(2-(benzylamino)ethyl)-1-(6,8-difluorochroman-3-yl)-1H-imidazole-2(3H)-thione', '(R)-5-(2-(benzylamino)ethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydro-2H-imidazole-2-thione', '4-[2-(benzylamino)ethyl]-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione', '5-(2-(Benzylamino)ethyl)-1-((3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-dihydro-2H-imidazole-2-thione', 'UNII-YLU32D0DNV', 'BIA 5-1058', '2H-IMIDAZOLE-2-THIONE, 1-((3R)-6,8-DIFLUORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL)-1,3-DIHYDRO-5-(2-((PHENYLMETHYL)AMINO)ETHYL)-', '2H-Imidazole-2-thione, 1-[(3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-1,3-dihydro-5-[2-[(phenylmethyl)amino]ethyl]-', 'SCHEMBL2832423', 'SCHEMBL9953350', 'CHEMBL4594440', 'DTXSID80148358', 'ZSSLCFLHEFXANG-GOSISDBHSA-N', 'EX-A3318', 'AKOS040740601', 'DB12389', 'AC-35653', 'MS-26837', 'HY-106004', 'CS-0024612', 'NS00072549', 'Q27294585', '5-(2-(BENZYLAMINO)ETHYL)-1-((3R)-6,8-DIFLUORO-3,4-DIHYDRO- 2H-1-BENZOPYRAN-3-YL)-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE', 'Zamicastat', 'Zamicastat', '1080028-80-3']	401.13734	3.7058500000000025	both	mcebio	pluskal_mce_1D1_G20_id
SHDFUNGIHDOLQM-UHFFFAOYSA-N	SHDFUNGIHDOLQM	OCCOCCN1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1	OCCOCCN1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1	ZK 756326	['ZK 756326', 'Ethanol, 2-[2-[4-[(3-phenoxyphenyl)methyl]-1-piperazinyl]ethoxy]-', 'ZK-756326', '2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol', '2-(2-(4-(3-phenoxybenzyl)piperazin-1-yl)ethoxy)ethanol', '2-(2-(4-(3-Phenoxybenzyl)piperazin-1-yl)ethoxy)ethan-1-ol', '2-(2-{4-[(3-PHENOXYPHENYL)METHYL]PIPERAZIN-1-YL}ETHOXY)ETHANOL', 'GTPL813', 'CHEMBL1883966', 'CHEBI:92988', 'BCP20725', 'EX-A2423', 'AKOS028109837', 'NCGC00167778-01', 'NCGC00167778-02', 'HY-101038', 'CS-0020748', 'ZK 756326;ZK756326', 'BRD-K56403959-300-01-9', 'Q27089295', '2-[2-[4-[[3-(phenoxy)phenyl]methyl]piperazin-1-yl]ethoxy]ethanol', 'OXF', '1780259-94-0', 'ZK756326 (dihydrochloride)', '874911-96-3', 'ZK756326 2HCl', 'ZK-756326 dihydrochloride', 'ZK756326 dihydrochloride', 'ZK756326', '2-(2-(4-(3-phenoxybenzyl)piperazin-1-yl)ethoxy)ethanol dihydrochloride', '2-[2-[4-[(3-phenoxyphenyl)methyl]-1-piperazinyl]ethoxy]ethanol dihydrochloride', '2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride', 'ZK 756326;ZK-756326', '1780259-94-0 (2HCl)', 'ZK 756326 dihydrochloride', 'ZK7563262HCl', 'BCP29859', 'EX-A3252', 'ZJB91196', 's8324', 'AKOS024257938', 'CCG-268993', 'CS-7558', 'HY-101038A', 'AC-35442', 'AS-56054', 'A16363', 'ZK 756326 2HCl;ZK-756326 2HCl;ZK756326 2HCl;ZK 756326 dihydrochloride;ZK-756326 dihydrochloride', 'ZK 756326', 'ZK756326 (dihydrochloride)', '1780259-94-0']	356.209993	1.62587	positive	mcebio	pluskal_mce_1D1_G20_id
XKZCXMNMUMGDJG-AWEZNQCLSA-N	XKZCXMNMUMGDJG	CC(=O)c1cc2c(cc1)cc(NCC(N)C(=O)O)cc2	CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2	L-ANAP	['L-ANAP', '1313516-26-5', '(S)-3-((6-Acetylnaphthalen-2-yl)amino)-2-aminopropanoic acid', '(2S)-3-[(6-ACETYLNAPHTHALEN-2-YL)AMINO]-2-AMINOPROPANOIC ACID', 'Anap', 'SCHEMBL15547266', 'AKOS022186488', 'AS-55895', 'HY-101937', 'CS-0022193', 'F90365', 'J-003840', 'l-3-(6-acetylnaphthalen-2-ylamino)-2-aminopropionic acid', '3-(6-Acetylnaphthalene-2-ylamino)-L-alanine', 'A17105', 'L-ANAP (hydrochloride)', 'L-ANAP hydrochloride', 'MFCD28147698', 'AKOS026750730', 'AT25507', 'HY-101937B', 'MS-24481', 'CS-0043503', 'L-ANAP hydrochloride (1313516-26-5 free base)', '(S)-3-(6-Acetyl-naphthalen-2-ylamino)-2-amino-propionic acid, hydrochloride', 'L-ANAP', 'L-ANAP (hydrochloride)', None]	272.116092	1.0024599999999997	both	mcebio	pluskal_mce_1D1_G20_id
PUIXMSRTTHLNKI-UHFFFAOYSA-N	PUIXMSRTTHLNKI	C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1	C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1	PRN1371	['PRN1371', '1802929-43-6', 'PRN-1371', '8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'S3OPE9IA3Q', '6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one', 'UNII-S3OPE9IA3Q', 'Prn 1371', 'GTPL9788', 'CHEMBL4068509', 'SCHEMBL16993012', 'US9567334, Example 6', 'PRN 1371 [WHO-DD]', 'BDBM286984', 'BCP20493', 'EX-A2927', 'PRN1371?', 'NSC801089', 's8578', 'CCG-270053', 'CS-7485', 'NSC-801089', 'compound 34 [PMID: 28665128]', 'AC-35543', 'BP179867', 'MS-30190', 'HY-101768', 'C92492', 'A936037', 'Q29213602', '6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-{3-[4-(prop-2-enoyl)piperazin-1-yl]propyl}pyrido[2,3-d]pyrimidin-7-one', 'PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE, 6-(2,6-DICHLORO-3,5-DIMETHOXYPHENYL)-2-(METHYLAMINO)-8-(3-(4-(1-OXO-2-PROPEN-1-YL)-1-PIPERAZINYL)PROPYL)-', 'J3.662.238E', 'PRN1371', 'PRN1371', '1802929-43-6']	560.170559	2.33052	positive	mcebio	pluskal_mce_1D1_G21_id
IUEWXNHSKRWHDY-UHFFFAOYSA-N	IUEWXNHSKRWHDY	CCCS(=O)(=O)NC1CC(N(C)c2c3cc[nH]c3ncn2)C1	CCCS(=O)(=O)NC1CC(N(C)c2c3cc[nH]c3ncn2)C1	Abrocitinib	['Abrocitinib', '1622902-68-4', 'PF-04965842', 'Cibinqo', 'N-[cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide', 'Abrocitinib [USAN]', '73SM5SF3OR', 'CHEMBL4101725', 'PF-04965842 (Abrocitinib)', 'N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide', 'N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide', '1-Propanesulfonamide, N-(cis-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)cyclobutyl)-', 'N-(3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide, cis-', 'N-[cis-3-(Methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]-1-propanesulfonamide', 'UNII-73SM5SF3OR', 'N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide', 'N-(cis-3-(Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide', 'D7D', 'N-((1S,3S)-3-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)CYCLOBUTYL)PROPANE-1-SULFONAMIDE', 'N-((1s,3s)-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide', 'ABROCITINIB [INN]', 'ABROCITINIB [JAN]', 'Abrocitinib (JAN/USAN)', 'ABROCITINIB [WHO-DD]', 'GTPL9991', 'CHEMBL3655081', 'SCHEMBL15970412', 'SCHEMBL15970413', 'PF-04965842(Abrocitinib)', 'BDBM159748', 'BDBM642616', 'DTXSID301126581', 'BCP30441', 'EX-A3037', 'XPC90268', 'AC8575', 'BDBM50243847', 'MFCD30187577', 's8765', 'ZB1566', 'DB14973', 'SB18849', 'compound 25 [PMID: 29298069]', 'NCGC00601823-02', 'US20230416237, Example abrocitinib', 'AC-36318', 'AS-84437', 'SY248874', 'HY-107429', 'CS-0028460', 'PF04965842', 'D11400', 'US9035074, 2', 'A936574', 'PF-04965842, >=98% (HPLC)', 'PF-04965842PF-04965842', 'PF-04965842; PF 04965842; PF04965842', 'N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-1-propanesulfonamide', 'N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-propane-1-sulfonamide', 'Abrocitinib;N-[cis-3-(Methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]-1-propanesulfonamide', 'Abrocitinib', 'Abrocitinib', '1622902-68-4']	323.141596	0.4454700000000001	both	mcebio	pluskal_mce_1D1_G21_id
HRRXCXABAPSOCP-UHFFFAOYSA-N	HRRXCXABAPSOCP	COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C	COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C	Ilaprazole	['Ilaprazole', '172152-36-2', 'IY-81149', 'noltec', 'Iy 81149', 'Ilaprazole [INN]', 'IY81149', '2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole', '2-[(4-METHOXY-3-METHYL-PYRIDIN-2-YL)METHYLSULFINYL]-5-PYRROL-1-YL-3H-BENZOIMIDAZOLE', '2-(((4-methoxy-3-methylpyridin-2-yl)methyl)sulfinyl)-6-(1H-pyrrol-1-yl)-1H-benzo[d]imidazole', '776Q6XX45J', '2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-Benzimidazole', 'Aldenon', '1H-Benzimidazole,2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)- (9CI)', '2-((RS)-((4-Methoxy-3-methylpyridin-2-yl)methyl)sulfinyl)-5-(1H-pyrrol-1-yl)-1H-benzimidazole', 'UNII-776Q6XX45J', 'ILAPRAZOLE [MART.]', 'ILAPRAZOLE [WHO-DD]', 'SCHEMBL1179039', 'CHEMBL2106370', 'GTPL10512', 'DTXSID10870115', 'CHEBI:135544', 'HRRXCXABAPSOCP-UHFFFAOYSA-N', 'AMY42072', 'BCP08220', 'XGA15236', 'IY81149;IY 81149;Ilaprazole', 's3666', 'AKOS025401705', 'AKOS030524778', 'CCG-268243', 'CS-6444', 'DB11964', 'IY 81149IY81149', 'AC-24701', 'BS-15650', 'HY-101664', 'FT-0704889', 'Q15051261', '2-[(4-methoxy-3-methyl-pyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1h-benzoimidazole', '2-{[(4-methoxy-3-methylpyridin-2-yl)methyl]sulfinyl}-5-(1H-pyrrol-1-yl)-1H-benzimidazole', '2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-benzimidazole; 1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)- (9CI); 2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-benzimidazole; IY 81149', 'DB-064841', '2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-5-pyrrol-1-yl-3h-benzoimidazole', 'Ilaprazole', 'Ilaprazole', '172152-36-2']	366.115047	2.07515	missing	mcebio	pluskal_mce_1D1_G21_id
TXUZVZSFRXZGTL-QPLCGJKRSA-N	TXUZVZSFRXZGTL	CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	4-Hydroxytamoxifen	['4-Hydroxytamoxifen', 'Afimoxifene', '(Z)-4-Hydroxytamoxifen', '68047-06-3', 'Hydroxytamoxifen', 'trans-4-Hydroxytamoxifen', '4-Monohydroxytamoxifen', 'Tamogel', '68392-35-8', '(Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol', 'Ici 79280', '65213-48-1', '(E/Z)-4-Hydroxytamoxifen', '(Z)-4-Hydroxy Tamoxifen', '4-OHT', 'Z-4-hydroxytamoxifen', '1077-29-8', 'C26H29NO2', 'CHEMBL489', 'R-LIPOIC ACID POTASSIUM COMPUND', 'TAMOXIFEN, 4-HYDROXY-, (Z)-', 'MLS000069742', 'DTXSID7022384', 'CHEBI:44616', '95K54647BZ', '4-Hydroxy Tamoxifen', 'SMR000058939', '4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol', '4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol', '4-OH-TAM', '[3H]4-OHT', '4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol', '4-[(1Z)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol', 'SR-01000759243', 'Afimoxifene [USAN:INN]', 'ICI 79,280', 'BRN 4910749', 'UNII-17197F0KYM', 'CCRIS 8580', 'UNII-95K54647BZ', '(Z)-4-OHT', '4-[(1z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]phenol', '4-OH tamoxifen', '(Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)-phenyl)-2-phenylbut-1-en-1-yl)phenol', 'Tamogel (TN)', '2bj4', 'Opera_ID_600', 'Afimoxifene (USAN/INN)', '4-((1Z)-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)phenol', 'Phenol, 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-,', 'trans-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)phenol', 'SCHEMBL9189', 'BIDD:PXR0104', 'AFIMOXIFENE, Z-ISOMER', 'MLS001077346', 'BIDD:ER0193', '4-(1-[4-(Dimethylaminoethoxy)phenyl]-2-phenyl-1-butenyl)phenol', 'cid_449459', 'DTXCID802384', 'BDBM20608', 'TXUZVZSFRXZGTL-QPLCGJKRSA-N', '17197F0KYM', 'GLXC-26379', 'HMS2231F20', 'EX-A4661', 'Tox21_200943', 'HB2508', 'HB6040', 'HB6095', 'HSCI1_000353', 'HY-16950A', 'ICI-79280', 'MFCD00278780', 'MFCD00468090', 's8956', '(Z)-4-Hydroxytamoxifen (Z-4-OHT)', '4-{1-[4-(2-Dimethylamino-ethoxy)-phenyl]-2-phenyl-but-1-enyl}-phenol', 'AKOS016010361', 'DB04468', 'Phenol, 4-((1Z)-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-', 'Phenol, 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-, (Z)-', 'NCGC00164399-01', 'NCGC00164399-02', 'NCGC00258497-01', 'MS-26417', '(Z)-4-Hydroxytamoxifen, >=98% Z isomer', 'CAS-68047-06-3', 'CS-0003592', 'NS00068435', 'C05011', 'D06551', 'A904472', '4-Hydroxytamoxifen (E) and (Z) isomers (50:50)', 'Q4689254', 'SR-01000759243-3', 'SR-01000759243-5', 'BRD-K04210847-001-01-1', '98% pound E pound masculineZ isomers=50:50 pound(c)', '4-Hydroxytamoxifen &ge;70% Z isomer (remainder primarily E-isomer)', '(Z)-4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol', '4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-phenol', '4-{(1Z)-1-[4-(2-Dimethylamino-ethoxy)-phenyl]-2-phenyl-but-1-enyl}-phenol', '(E/Z)-4-Hydroxy Tamoxifen', 'cis-4-Hydroxytamoxifen', '4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenol', '4-Hydroxytamoxifen', '(E/Z)-4-Hydroxytamoxifen', '68392-35-8']	387.219829	4.612750000000004	positive	mcebio	pluskal_mce_1D1_G21_id
WXJLXRNWMLWVFB-UHFFFAOYSA-N	WXJLXRNWMLWVFB	Oc1c(Cl)ccc(-c2c(-c3ccncc3)[nH]c(-c3ccccc3)n2)c1	Oc1c(Cl)ccc(-c2c(-c3ccncc3)[nH]c(-c3ccccc3)n2)c1	303727-31-3	['303727-31-3', 'L-779450', '2-chloro-5-(2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl)phenol', 'L-779,450', 'L779450', '2-chloro-5-(2-phenyl-5-pyridin-4-yl-1H-imidazol-4-yl)phenol', 'CHEMBL373011', 'L 779450', '2-chloro-5-(2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl)phenol', '2-Chloro-5-[2-phenyl-5-(4-pyridinyl)-1H-imidazol-4-yl]phenol', 'Phenol, 2-chloro-5-[2-phenyl-4-(4-pyridinyl)-1H-imidazol-5-yl]-', '2-chloro-5-[2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]phenol', 'C20H14ClN3O', '2-chloro-5-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol', 'compound 1 [PMID:18346893]', 'Raf Kinase Inhibitor IV', '2-(Phenyl)-4-(3-hydroxy-4-chlorophenyl)-5-(4-pyridyl)-1H-imidazole', 'MLS006010771', 'GTPL9129', 'SCHEMBL7643418', 'SCHEMBL12856388', 'BDBM26041', 'CHEBI:93773', 'DTXSID40433252', 'EX-A705', 'HMS3747C05', 'BCP15172', 'MFCD12828750', 's6680', 'AKOS016011644', 'compound 2 [PMID: 16260133]', 'CS-4047', 'NCGC00346304-02', 'NCGC00346304-04', 'AC-35772', 'AS-77601', 'HY-12787', 'SMR004701460', 'FT-0670694', 'A876212', 'L-779450, >=98% (HPLC)', 'Raf Kinase Inhibitor IV - CAS 303727-31-3', 'J-017933', 'Q27078431', 'L-779,450?', 'DA-26479', 'EC-000.2415', '303727-31-3', 'L-779450', '303727-31-3']	347.08254	3.5622300000000013	both	mcebio	pluskal_mce_1D1_G21_id
QKEXVHYWWUXESV-UHFFFAOYSA-N	QKEXVHYWWUXESV	COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc23)C1c1ccc(-c2ccc(C(=O)O)cc2)o1	COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc23)C1c1ccc(-c2ccc(C(=O)O)cc2)o1	Sortin1	['Sortin1', '503837-98-7', '4-[5-(4-Carboxy-phenyl)-furan-2-yl]-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylic acid methyl ester', 'CBMicro_004547', 'Oprea1_166104', 'Oprea1_813658', 'CHEMBL1999166', 'HMS2344I17', 'SMSF0016161', 'AKOS005068377', 'CB06472', 'HY-12827', 'MS-27933', 'BIM-0004652.P001', 'F85172', 'SR-01000229712', 'SR-01000229712-1', 'Sortin-1', 'STL415961', '2-Methyl-4-[5-(4-carboxyphenyl)-2-furanyl]-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylic acid 3-methyl ester', '4-{5-[3-(methoxycarbonyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridin-4-yl]furan-2-yl}benzoic acid', 'Sortin1', 'Sortin1', '503837-98-7']	441.121237	3.787340000000002	missing	mcebio	pluskal_mce_1D1_G21_id
URWCXPXBBITYLR-UHFFFAOYSA-N	URWCXPXBBITYLR	CNc1nc(N)nc(-c2c(Cl)c(Cl)ccc2)c1	CNc1nc(N)nc(-c2c(Cl)c(Cl)ccc2)c1	TH287	['TH287', '1609960-30-6', '6-(2,3-Dichlorophenyl)-N4-methylpyrimidine-2,4-diamine', '6-(2,3-dichlorophenyl)-4-N-methylpyrimidine-2,4-diamine', 'TH-287', 'R6DCB5MSM2', 'CHEMBL3781316', 'TH 287', '6-(2,3-Dichlorophenyl)-N~4~-Methylpyrimidine-2,4-Diamine', '2,4-Pyrimidinediamine, 6-(2,3-dichlorophenyl)-N4-methyl-', '4n1t', 'UNII-R6DCB5MSM2', 'SCHEMBL15757374', 'EX-A651', 'URWCXPXBBITYLR-UHFFFAOYSA-N', 'BCP10996', 'BDBM50152125', 'MFCD29035111', 's7631', 'AKOS026750337', 'CCG-267139', 'CS-4511', 'AC-33077', 'AS-16591', 'HY-16965', 'FT-0700224', 'A883151', 'J-690217', 'Q27452986', '(S)-N-(6-chloro-5-(2-(5-(2-fluoro-4-methylphenyl)-2-methyl-7,8-dihydro-[1,3,4]thiadiazolo[2?,3?:2,3]imidazo[4,5-c]pyridin-6(5H)-yl)- 2-oxoethoxy)pyridin-2-yl)methanesulfonamide', '2GD', 'TH287', 'TH287', '1609960-30-6']	268.028252	1.93306	positive	mcebio	pluskal_mce_1D1_G21_id
PRNXOFBDXNTIFG-FQEVSTJZSA-N	PRNXOFBDXNTIFG	Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1	Cc1c(Cc2c(C(=O)N3C[C@](C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1	AZD3965	['AZD3965', '1448671-31-5', 'AZD-3965', 'AZD 3965', '(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione', '39OM5Y4K2F', 'AZD 3965 [WHO-DD]', '(S)-5-(4-hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione', '733809-45-5', '5-(((4S)-4-Hydroxy-4-methyl-2-isoxazolidinyl)carbonyl)-3-methyl-1-(1-methylethyl)-6-((5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno(2,3-d)pyrimidine-2,4(1H,3H)-dione', '5-[(4s)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]-1-isopropyl-3-methyl-6-{[3-methyl-5-(trifluoromethyl)-2h-pyrazol-4-yl]methyl}thieno[2,3-d]pyrimidine-2,4-dione', '5-[(4S)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]-3-methyl-6-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1-propan-2-ylthieno[2,3-d]pyrimidine-2,4-dione', '5-[(4S)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]-3-methyl-6-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}-1-(propan-2-yl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione', 'CID 10369242', 'UNII-39OM5Y4K2F', 'SCHEMBL2875156', 'GTPL10605', 'EX-A806', 'HMS3873L03', 'BCP09948', 'BCP17734', 'NSC787047', 's7339', 'AKOS027323783', 'CCG-269813', 'NSC-787047', 'NCGC00415059-01', 'AC-33040', 'AS-75322', 'BA164976', 'HY-12750', 'J-690346', '4-(2-{[5-Methyl-1-(2-naphthyl)-1H-pyrazol-3-yl]oxy}ethyl)morpholine hydrochloride', '5-[(4S)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]-1-isopropyl-3-methyl-6-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}thieno[2,3-d]pyrimidine-2,4-dione', '5-[[(4S)-4-Hydroxy-4-methyl-2-isoxazolidinyl]carbonyl]-3-methyl-1-(1-methylethyl)-6-[[3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione', '5-[[(4S)-4-Hydroxy-4-methyl-2-isoxazolidinyl]carbonyl]-3-methyl-1-(1-methylethyl)-6-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione', 'A14186', 'AZD3965', 'AZD3965', '1448671-31-5']	515.145025	3.219930000000001	both	mcebio	pluskal_mce_1D1_G21_id
LCYAYKSMOVLVRL-UHFFFAOYSA-N	LCYAYKSMOVLVRL	CCCC[S+]([O-])c1c(N)c2c(-c3ccccc3)cc(-c3cccs3)nc2s1	CCCC[S+]([O-])c1c(N)c2c(-c3ccccc3)cc(-c3cccs3)nc2s1	459147-39-8	['459147-39-8', 'SW033291', 'SW-033291', 'SW 033291', '2-(Butylsulfinyl)-4-phenyl-6-(2-thienyl)-thieno[2,3-b]pyridin-3-amine', '2-(butane-1-sulfinyl)-4-phenyl-6-(thiophen-2-yl)thieno[2,3-b]pyridin-3-amine', '2-(Butylsulfinyl)-4-phenyl-6-(thiophen-2-yl)thieno[2,3-b]pyridin-3-amine', 'CHEMBL4061483', '2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[5,4-b]pyridin-3-amine', 'ChemDiv3_003164', 'SCHEMBL15525569', 'EX-A632', 'BDBM347359', 'HMS1481P18', 'BCP15631', '2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine', 'BDBM50266252', 'MFCD02973087', 'NSC787269', 's7900', 'AKOS001635848', 'CCG-268797', 'CS-4513', 'NSC-787269', 'SB19146', 'AC-32909', 'AS-72360', 'HY-16968', 'EU-0011111', 'EN300-246041', 'SW033291, >=98% (HPLC)', 'SW-033291;SW 033291', 'US9789116, SW033291', 'SR-01000489258', 'SR-01000489258-1', 'Z2213885911', '2-(butylsulfinyl)-4-phenyl-6-(2-thienyl)-thieno[2,3-b]pyridine-3-amine', '2-(Butane-1-sulfinyl)-4-phenyl-6-thiophen-2-yl-thieno[2,3-b]pyridin-3-ylamine', 'FT-0700311', '459147-39-8', 'SW033291', '459147-39-8']	412.073776	4.504620000000004	missing	mcebio	pluskal_mce_1D1_G21_id
QYZOGCMHVIGURT-UHFFFAOYSA-N	QYZOGCMHVIGURT	CCN(CCO)CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2	CCN(CCO)CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2	722544-51-6	['722544-51-6', 'AZD1152-HQPA', 'barasertib-hQPA', 'AZD-1152HQPA', 'Barasertib (AZD1152-HQPA)', 'defosbarasertib', 'INH 34', '2-(3-((7-(3-(ethyl(2-hydroxyethyl)amino)propoxy)quinazolin-4-yl)amino)-1H-pyrazol-5-yl)-N-(3-fluorophenyl)acetamide', 'UNII-29P8LWS24N', 'AZD-1152-HQPA', 'INH-34', '2-(5-((7-(3-(ethyl(2-hydroxyethyl)amino)propoxy)quinazolin-4-yl)amino)-1H-pyrazol-3-yl)-N-(3-fluorophenyl)acetamide', 'AZD-1152 hqpa', '2-[5-(7-{3-[Ethyl-(2-hydroxy-ethyl)-amino]-propoxy}-quinazolin-4-ylamino)-2H-pyrazol-3-yl]-N-(3-fluoro-phenyl)-acetamide', '29P8LWS24N', 'CHEMBL215152', '5-[[7-[3-[Ethyl(2-hydroxyethyl)amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-1H-pyrazole-3-acetamide', 'AZD2811', 'AZD 2811 [WHO-DD]', 'AZD-2811', '2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}quinazolin-4-yl)amino]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide', '2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide', '2-{5-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}quinazolin-4-yl)amino]-1H-pyrazol-3-yl}-N-(3-fluorophenyl)acetamide', '1218904-24-5', '1H-Pyrazole-3-acetamide, 5-((7-(3-(ethyl(2-hydroxyethyl)amino)propoxy)-4-quinazolinyl)amino)-N-(3-fluorophenyl)-', '1H-Pyrazole-3-acetamide, 5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-', '1H-Pyrazole-5-acetamide, 3-((7-(3-(ethyl(2-hydroxyethyl)amino)propoxy)-4-quinazolinyl)amino)-N-(3-fluorophenyl)-', '2-[5-[[7-[3-[ethyl(2-Hydroxyethyl)amino]propoxy]quinazolin-4-Yl]amino]-1h-Pyrazol-3-Yl]-N-(3-Fluorophenyl)ethanamide', 'AZD1152 HPQA', 'Barasertib_HQPA', 'Kinome_3323', '1H-Pyrazole-3-acetamide', 'AZD1152-HQPA,Barasertib', 'DEFOSBARASERTIB [INN]', '2-(5-(7-(3-(ethyl(2-hydroxyethyl)amino)propoxy)quinazolin-4-ylamino)-1H-pyrazol-3-yl)-N-(3-fluorophenyl)acetamide', 'MLS006010643', 'GTPL5663', 'pyrazoloquinazoline deriv., 34', 'SCHEMBL1343965', 'SCHEMBL10102580', 'BDBM26300', 'CHEBI:91367', 'DTXSID60222584', 'cid_16007391', 'QYZOGCMHVIGURT-UHFFFAOYSA-N', 'BCPP000363', 'HMS3265M01', 'HMS3265M02', 'HMS3265N01', 'HMS3265N02', 'HMS3654I10', 'HMS3740I17', 'AZD 2811', 'BCP01736', 'EX-A1803', 'AZD1152-HQPA|AZD2811', 'BDBM50466808', 'MFCD10687152', 'NSC757444', 'NSC799356', 's1147', 'AKOS025404840', 'AKOS026750558', 'AM81250', 'BCP9000359', 'CCG-264836', 'CS-0163', 'NSC-757444', 'NSC-799356', 'NCGC00263089-02', 'NCGC00263089-07', '1H-Pyrazole-3-acetamide, 5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-4-quinazolinyl]amino]-N-(3-fl', 'AC-30235', 'BS-17404', 'HY-10126', 'SMR004701644', 'A9415', 'AZD1152-HQPA, >=98% (HPLC)', 'FT-0720820', 'SW219431-1', 'EN300-25886121', 'J-516595', 'BRD-K63923597-001-05-0', 'Q27074868', 'Z2037280547', '2-(5-((7-(3-(ETHYL(2- HYDROXYETHYL)AMINO)PROPOXY)QUINAZOLIN-4-YL)AMINO)- 1H-PYRAZOL-3-YL)-N-(3-FLUOROPHENYL)ACETAMIDE', '2-[5-(7-{3-[Ethyl-(2-hydroxy-ethyl)-amino]-propoxy}-quinazolin-4-ylamino)-1H-pyrazol-3-yl]-N-(3-fluoro-phenyl)-acetamide', '2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide', 'YJA', 'AZD1152-HQPA - Barasertib', 'AZD2811; INH-34; AZD1152-HQPA', '722544-51-6', 'Barasertib-HQPA', '722544-51-6']	507.239416	1.412529999999999	both	mcebio	pluskal_mce_1D1_G21_id
ZHPMYDSXGRRERG-DEOSSOPVSA-N	ZHPMYDSXGRRERG	Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1	Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1	Aticaprant	['Aticaprant', '1174130-61-0', 'LY-2456302', 'CERC-501', 'LY2456302', 'JSPA0658', 'JSPA-0658', '(S)-4-(4-((2-(3,5-diMethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide', 'Aticaprant [USAN]', 'JNJ-67953964', 'UNII-DE4G8X55F5', 'DE4G8X55F5', 'Benzamide, 4-(4-(((2S)-2-(3,5-dimethylphenyl)-1-pyrrolidinyl)methyl)phenoxy)-3-fluoro-', 'CHEMBL1921847', 'JNJ-67953964-AAA', '4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide', 'ATICAPRANT [INN]', 'Aticaprant (USAN/INN)', 'CERC501', 'GTPL9194', 'SCHEMBL2638855', 'DTXSID90151777', 'EX-A2610', 'BDBM50358171', 'MFCD22572355', 'WHO 10582', 'CS-6653', 'DB12341', 'JNJ67953964', 'LY-2456302CERC-501', 'AC-36176', 'MS-27322', 'CERC-501; LY-2456302', 'HY-101718', 'NS00072576', 'D11831', 'Q18344482', '(s)-3-fluoro-4-(4-((2-(3,5-dimethylphenyl)pyrrolidin-1yl)methyl)-phenoxy)benzamide', '4-[4-[[(2S)-2-(3,5-Dimethylphenyl)-1-pyrrolidinyl]methyl]phenoxy]-3-fluorobenzamide', 'Aticaprant', 'Aticaprant', '1174130-61-0']	418.205656	4.472470000000003	positive	mcebio	pluskal_mce_1D1_G22_id
WBSMIPAMAXNXFS-UHFFFAOYSA-N	WBSMIPAMAXNXFS	O=C(O)c1c(NCCCc2ccccc2)ccc([N+](=O)[O-])c1	O=C(O)c1c(NCCCc2ccccc2)ccc([N+](=O)[O-])c1	NPPB	"['NPPB', '107254-86-4', '5-Nitro-2-(3-phenylpropylamino)benzoic acid', '5-Nitro-2-((3-phenylpropyl)amino)benzoic acid', '5-nitro-2-[(3-phenylpropyl)amino]benzoic acid', 'CHEBI:34457', 'Benzoic acid,5-nitro-2-[(3-phenylpropyl)amino]-', 'Benzoic acid, 5-nitro-2-((3-phenylpropyl)amino)-', '5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]', '3A35O9G3YZ', '5-nitro-2-(3-phenylpropylamino) benzoic acid', '5-Nitro-2-(3-phenylpropylamino)benzoic Acid (NPPB)', 'SR-01000075336', 'Benzoic acid, 5-nitro-2-[(3-phenylpropyl)amino]-', 'UNII-3A35O9G3YZ', 'HOE 144', 'HOE-144', '5-NITRO-2-(3-PHENYLPROPYLAMINO)-BENZOIC ACID', 'Spectrum_001814', 'Tocris-0593', 'Spectrum2_001477', 'Spectrum3_001518', 'Spectrum4_000338', 'Spectrum5_001244', 'Lopac-N-4779', '(NPPB)', 'NPPB [MI]', 'UPCMLD-DP143', 'CBiol_001838', 'Lopac0_000857', 'BSPBio_001423', 'BSPBio_003195', 'Hoechst 144;HOE 144', 'KBioGR_000715', 'KBioSS_002311', 'MLS000859983', 'DivK1c_000619', 'SCHEMBL159244', 'SPBio_001433', 'GTPL4270', 'CHEMBL1256759', 'UPCMLD-DP143:001', 'UPCMLD-DP143:002', 'HMS501O21', 'KBio1_000619', 'KBio2_002309', 'KBio2_004877', 'KBio2_007445', 'KBio3_002695', 'DTXSID90147978', 'NINDS_000619', 'Bio1_000124', 'Bio1_000613', 'Bio1_001102', 'HMS1791H05', 'HMS1989H05', 'HMS2235P03', 'HMS3262L15', 'HMS3266O16', 'HMS3373B17', 'HMS3402H05', 'HMS3411I06', 'HMS3675I06', 'Tox21_500857', 'BDBM50485599', 'CCG-39187', 'CM-100', 'MFCD00153851', 'AKOS024458574', 'CS-8179', 'LP00857', 'SDCCGSBI-0050833.P003', 'IDI1_000619', 'NCGC00015740-01', 'NCGC00015740-02', 'NCGC00015740-03', 'NCGC00015740-04', 'NCGC00015740-05', 'NCGC00015740-06', 'NCGC00015740-07', 'NCGC00015740-08', 'NCGC00015740-09', 'NCGC00015740-10', 'NCGC00015740-13', 'NCGC00024671-01', 'NCGC00024671-02', 'NCGC00024671-03', 'NCGC00024671-04', 'NCGC00024671-05', 'NCGC00024671-06', 'NCGC00024671-07', 'NCGC00024671-08', 'NCGC00261542-01', 'AS-65724', 'SMR000326842', 'Brit J Pharmacol 117: 175 (1996)', 'HY-101012', '2-PHENPROPYLAMINO-5-NITROBENZOIC ACID', '5 nitro 2 (3 phenylpropylamino)benzoic acid', 'EU-0100857', '5-Nitro-2-((3-phenylpropyl)amino)benzoicacid', ""5-Nitro-2-(3'-phenylpropyl-amino)benzoic acid"", '5-Nitro-2-(3-phenyl-propylamino)-benzoic acid', 'A11876', 'N 4779', 'J-001745', 'SR-01000075336-1', 'SR-01000075336-3', '5-Nitro-2-(3-phenylpropylamino)benzoic acid, >=98%', 'BRD-K89272762-001-02-8', 'BRD-K89272762-001-04-4', 'BRD-K89272762-001-07-7', 'Q27088030', '5-Nitro-2-(3-phenylpropylamino)benzoic Acid - CAS 107254-86-4', '7TH', 'A16981', 'NPPB', 'NPPB', '107254-86-4']"	300.111007	2.46706	negative	mcebio	pluskal_mce_1D1_G22_id
SMMSWOMXOZLOPI-UHFFFAOYSA-N	SMMSWOMXOZLOPI	O=c1nc(N2CCOCC2)oc2c1cccc2-c1c2sc3ccccc3c2ccc1	O=c1nc(N2CCOCC2)oc2c1cccc2-c1c2sc3ccccc3c2ccc1	LTURM34	['LTURM34', '1879887-96-3', '8-(4-Dibenzothienyll)-2-(4-morpholinyl)-4H-1,3-benzoxazin-4-one', 'CHEMBL3764883', '8-(dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-benzo[e][1,3]oxazin-4-one', '8-dibenzothiophen-4-yl-2-morpholin-4-yl-1,3-benzoxazin-4-one', 'LTURM-34', 'SCHEMBL22442282', 'EX-A2583', 'BDBM50147675', 'NSC784429', 'AKOS030210960', 'CCG-268818', 'CS-6551', 'NSC-784429', 'AC-36161', 'BS-16172', 'HY-101667', 'S8427', 'D80575', '2-(MORPHOLIN-4-YL)-8-{8-THIATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAEN-6-YL}-1,3-BENZOXAZIN-4-ONE', 'LTURM 34', 'LTURM34', 'LTURM34', '1879887-96-3']	414.103813	3.913500000000002	positive	mcebio	pluskal_mce_1D1_G22_id
DQNMDJGZWFZNHS-UHFFFAOYSA-N	DQNMDJGZWFZNHS	COc1c(OC)cc(CC(=O)Nc2nc3c(CCc4ccccc4-3)s2)cc1	COc1c(OC)cc(CC(=O)Nc2nc3c(CCc4ccccc4-3)s2)cc1	ZINC00881524	['ZINC00881524', '557782-81-7', 'N-(4,5-dihydronaphtho[1,2-d]thiazol-2-yl)-2-(3,4-dimethoxyphenyl)acetamide', 'C21H20N2O3S', 'ZINC00881524 (ROCK inhibitor)', 'N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)acetamide', 'BCP25184', 'EX-A1504', 's8448', 'AKOS001072293', 'ZINC-00881524', 'CCG-268409', 'CS-6520', 'AC-36854', 'BS-17128', 'HY-101244', 'A935148', 'Z29097069', '2-(3,4-DIMETHOXYPHENYL)-N-{4H,5H-NAPHTHO[1,2-D][1,3]THIAZOL-2-YL}ACETAMIDE', '953928-62-6', 'ZINC00881524', 'ZINC00881524', '557782-81-7']	380.119464	2.2575200000000004	positive	mcebio	pluskal_mce_1D1_G22_id
MXKLDYKORJEOPR-UHFFFAOYSA-N	MXKLDYKORJEOPR	O=C1CC(c2c[nH]c3c2cc(F)cc3)C(=O)N1	O=C1CC(c2c[nH]c3c2cc(F)cc3)C(=O)N1	198474-05-4	"['198474-05-4', 'PF-06840003', '3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione', 'PF06840003', '2,5-Pyrrolidinedione, 3-(5-fluoro-1H-indol-3-yl)-', 'EOS200271', '3-(5-fluoro-indol-3-yl)-pyrrolidine-2,5-dione', '5K1FUI0T2C', 'PF 06840003', 'UNII-5K1FUI0T2C', 'AMY445', 'GTPL9565', 'SCHEMBL5463464', 'CHEMBL4086143', 'US9603836, Compound 1', 'US9603836, Compound 1a', 'DTXSID00630149', 'MXKLDYKORJEOPR-UHFFFAOYSA-N', 'BDBM309529', 'BCP17158', 'EX-A1186', 'MFCD25121820', 'NSC796100', 's8657', 'AKOS027252536', 'CCG-266801', 'CS-6186', 'EOS-200271', 'NSC-796100', 'SB22834', 'AC-31597', 'AS-51973', 'BP168137', 'HY-101111', 'P14030', '3(5-Fluoro1Hindol-3-yl)pyrrolidine-2,5-dione', 'A925049', ""3a?5-Fluoroa?Ha'indol-3-yl)pyrrolidine-2,5-dione"", '3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione', '3-(5-Fluoro-1H-indol-3-yl)-pyrrolidine-2,5-dione', 'EOS200271; EOS-200271; EOS 200271; PF 06840003; PF06840003', '198474-05-4', 'PF-06840003', '198474-05-4']"	232.064806	0.95397	negative	mcebio	pluskal_mce_1D1_G22_id
AVYVHIKSFXVDBG-UHFFFAOYSA-N	AVYVHIKSFXVDBG	CCC(C)(C)C(=O)N(O)Cc1ccccc1	CCC(C)(C)C(=O)N(O)Cc1ccccc1	RIPA-56	['RIPA-56', '1956370-21-0', 'N-benzyl-N-hydroxy-2,2-dimethylbutanamide', 'CHEMBL4092421', 'MFCD30738006', 'GTPL9643', 'SCHEMBL17874088', 'EX-A4338', 'BDBM50229025', 's6511', 'AKOS040759260', 'CS-6266', 'compound 92 [WO2016101885]', 'compound 56 [PMID: 27992216]', 'AC-35520', 'MS-23236', 'SY307895', 'HY-101032', 'N16956', 'A1-28956', 'RIPA-56', 'RIPA-56', '1956370-21-0']	221.141579	2.785890000000001	positive	mcebio	pluskal_mce_1D1_G22_id
RZRQJICXYQPEQJ-YKEYHJQHSA-N	RZRQJICXYQPEQJ	CCNC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2	CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	CDDO-EA	['CDDO-EA', '932730-51-3', 'CDDO ethyl amide;TP319;RTA 405', '(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-ethyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide', '2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid ethyl amide', 'CDDO ethyl amide', 'CDDO-ethyl amide', 'TP319', 'RTA 405', 'CDDO-EA?', 'CDDO-EA, 3', 'SCHEMBL4243122', 'CHEMBL3105688', 'BDBM217380', '2-cyano-3,12-dioxooleana-1,9(11)dien-28-oic acid-ethyl amide', 'EX-A8354', 'AKOS040732763', 'AC-36699', 'HY-12213', 'MS-29625', 'A916298', 'RTA-405', 'J3.561.321H', 'CDDO ethyl amide; TP319; RTA 405', 'CDDO-EA', 'CDDO-EA', '932730-51-3']	518.350843	6.342080000000007	both	mcebio	pluskal_mce_1D1_G22_id
KFHYZKCRXNRKRC-MRXNPFEDSA-N	KFHYZKCRXNRKRC	CC1CCCN1CCc1cc2c(ccc(-c3ccc(C#N)cc3)c2)o1	C[C@@H]1CCCN1CCc1cc2c(ccc(-c3ccc(C#N)cc3)c2)o1	ABT-239	['ABT-239', '460746-46-7', '(R)-4-(2-(2-(2-methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile', 'ABT 239', 'ABT239', 'benzofuran-5-yl)benzonitrile', 'CHEMBL351231', '86H6B395PI', 'benzonitrile, 4-(2-(2-((2r)-2-methyl-1-pyrrolidinyl)ethyl)-5-benzofuranyl)-', 'BENZONITRILE, 4-[2-[2-[(2R)-2-METHYL-1-PYRROLIDINYL]ETHYL]-5-BENZOFURANYL]-', '4-(2-{2-[(2R)-2-Methylpyrrolidin-1-yl]ethyl}-', '(R)-4-(2-(2-(2-methylpyrrolidinyl)ethyl)benzofuran-5-yl)benzonitrile', '4-(2-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile', '4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile', 'ABT-239 (tartrate)', 'UNII-86H6B395PI', '4-(2-(2-(2-Methyl-1-pyrrolidinyl)ethyl)-1-benzofuran-5-yl)benzonitrile', '(R)-4-(2-(2-(2-methyl-1-pyrrolidinyl)ethyl)-1-benzofuran-5-yl)benzonitrile', 'SCHEMBL118976', 'GTPL1218', 'DTXSID00196710', 'KFHYZKCRXNRKRC-MRXNPFEDSA-N', 'BDBM50139391', 'AKOS015891396', 'CS-5904', 'NCGC00386570-01', 'AS-76470', 'HY-12195', 'D94991', 'Q4650421', 'Z1816526082', '4-(2-{2-[(2r)-2-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)benzonitrile', '4-(2-{2-[(2R)-2-methylpyrrolidinyl]ethyl}-benzofuran-5-yl)benzonitrile', '4-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)benzonitrile', '4-{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-benzonitrile', '(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)-ethyl)benzofuran-5-yl)benzonitrile', '(R)-4-(2-(2-(2-methylpyrrolidinyl)ethyl)benzo[b]furan-5-yl)benzonitrile', 'ABT-239', 'ABT-239', '460746-46-7']	330.173213	4.080420000000004	positive	mcebio	pluskal_mce_1D1_G22_id
FDBYIYFVSAHJLY-UHFFFAOYSA-N	FDBYIYFVSAHJLY	CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O	CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O	MGL-3196	['MGL-3196', 'Resmetirom', '920509-32-6', 'VIA-3196', '2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile', 'MGL 3196', 'Resmetirom [USAN]', 'CHEMBL3261331', 'RE0V0T1ES0', 'MGL3196', '2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile', '1,2,4-Triazine-6-carbonitrile, 2-(3,5-dichloro-4-((1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl)oxy)phenyl)-2,3,4,5-tetrahydro-3,5-dioxo-', '1,2,4-Triazine-6-carbonitrile, 2-[3,5-dichloro-4-[[1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl]oxy]phenyl]-2,3,4,5-tetrahydro-3,5-dioxo-', '2-[3,5-Dichloro-4-[(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy]phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile', 'UNII-RE0V0T1ES0', 'Rezdiffra', 'FDBYIYFVSAHJLY-UHFFFAOYSA-N', '2-{3,5-DICHLORO-4-[(5-ISOPROPYL-6-OXO-1H-PYRIDAZIN-3-YL)OXY]PHENYL}-3,5-DIOXO-4H-1,2,4-TRIAZINE-6-CARBONITRILE', 'RESMETIROM [INN]', 'Resmetirom (USAN/INN)', 'Resmetirom (MGL-3196)', 'SCHEMBL2927241', 'GTPL12026', 'VIA3196', 'HMS3746A03', 'AMY16881', 'BCP24624', 'EX-A2477', 'VLB50932', 'BDBM50012905', 'MFCD26142653', 's6663', 'WHO 10850', 'AKOS032945066', 'CS-6179', 'DB12914', 'SB16825', 'compound 53 [PMID: 24712661]', '2-(3,5-Dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-(1,2,4)triazine-6-carbonitrile', 'AC-31458', 'BS-17855', 'HY-12216', 'SY289460', 'DB-127167', 'NS00072112', 'C77150', 'D11602', 'Q27288071', '2-(3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro(1,2,4)triazine-6-carbonitrile', '2-(3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile', '2-(4-(1,6-dihydro-5-isopropyl-6-oxopyridazin-3-yloxy)-3,5-dichlorophenyl)-2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carbonitrile', '2-[3,5-Dichloro-4-(5-isopropyl-6-oxo-1,6-dihydro-pyridazin-3-yloxy)-phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carbonitrile', '2-[3,5-Dichloro-4-[[1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl]oxy]phenyl]-2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carbonitrile', 'MGL-3196; VIA-3196', 'MGL-3196', 'Resmetirom', '920509-32-6']	434.029708	3.5737000000000023	both	mcebio	pluskal_mce_1D1_G22_id
UFSKUSARDNFIRC-UHFFFAOYSA-N	UFSKUSARDNFIRC	Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1	Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1	Lumacaftor	['Lumacaftor', '936727-05-8', 'VX-809', 'VX809', 'VX 809', '3-(6-(1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-3-methylpyridin-2-yl)benzoic acid', 'VRT-826809', 'VRT 826809', 'VX-809 (Lumacaftor)', 'EGP8L81APK', '3-(6-{[1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarbonyl]-amino}-3-methyl-pyridin-2-yl)-benzoic acid', '3-(6-{[1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarbonyl]-amino}-3-methyl-pyridin-2-yl)-benzoicacid', 'Lumacaftor(vx-809vx809)', 'Lumacaftor (USAN)', '3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acid', 'LUMACAFTOR [USAN]', '3-(6-(1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzoic acid', '3-(6-[[1-(2,2-DIFLUORO-BENZO[1,3]DIOXOL-5-YL)-CYCLOPROPANECARBONYL]-AMINO]-3-METHYL-PYRIDIN-2-YL)-BENZOIC ACID', '3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid', '3-(6-{[1-(2,2-Difluorobenzo[1,3]dioxol-5-yl)cyclopropanecarbonyl]-amino}-3-methyl-pyridin-2-yl)benzoic acid', 'Benzoic acid, 3-(6-(((1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl)carbonyl)amino)-3-methyl-2-pyridinyl)-', '3-(6-{[1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarbonyl]-amino}-3-methyl-pyridin-2-yl)-be', 'Lumacaftor [INN]', 'Lumacaftor [USAN:INN]', 'UNII-EGP8L81APK', 'VX8', 'LUMACAFTOR [MI]', 'Lumacaftor (VX-809)', 'LUMACAFTOR [WHO-DD]', 'MLS006011120', 'SCHEMBL377028', 'GTPL7481', 'CHEMBL2103870', 'LUMACAFTOR [ORANGE BOOK]', 'CHEBI:90951', 'DTXSID30239523', 'EX-A178', 'HMS3655E05', 'ORKAMBI COMPONENT LUMACAFTOR', 'AMY14931', 'BCP02305', 'BDBM50289703', 'MFCD16659051', 's1565', 'VRT826809', 'AKOS015920205', 'LUMACAFTOR COMPONENT OF ORKAMBI', 'CCG-269253', 'CS-0479', 'DB09280', 'PB19466', 'NCGC00346550-01', 'NCGC00346550-02', 'NCGC00346550-05', 'AC-23172', 'AS-31756', 'HY-13262', 'SMR004702901', 'NS00067980', 'SW219911-1', 'A25628', 'D10134', 'J-690399', 'Q6703005', 'Z2235801884', '3-(6-(1-(2,2-DIFLUOROBENZO(D) (1,3)DIOXYL-5-YL)CYCLOPROPANECARBOXAMIDO)-3-METHYLPYRIDIN-2-YL)BENZOIC ACID', '3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl) cyclopropanecarboxamido)-3-methylpyridin-2-yl)benzoic acid', '3-(6-{[1-(2,2-Difluorobenzo[1,3]dioxol-5-yl)cyclopropanecarbonyl]amino}-3-methyl-pyridin-2-yl)benzoic acid', 'FT-0757817', 'VX-809; VRT 826809', 'Lumacaftor', 'Lumacaftor', '936727-05-8']	452.118378	2.8974400000000013	both	mcebio	pluskal_mce_1D1_G22_id
HUYUPQNBDBTPQQ-UHFFFAOYSA-N	HUYUPQNBDBTPQQ	c1cc(-c2cnc3ccccn23)nc(NC2CCNCC2)c1	c1cc(-c2cnc3ccccn23)nc(NC2CCNCC2)c1	IRAK inhibitor 1	['IRAK inhibitor 1', '1042224-63-4', 'irak inhibitor', 'CHEMBL258004', '6-imidazo[1,2-a]pyridin-3-yl-N-piperidin-4-ylpyridin-2-amine', '6-Imidazo[1,2-a]pyridin-3-yl-N-4-piperidinyl-2-pyridinamine', '6-(Imidazo[1,2-a]pyridin-3-yl)-N-(piperidin-4-yl)pyridin-2-amine', '6-{IMIDAZO[1,2-A]PYRIDIN-3-YL}-N-(PIPERIDIN-4-YL)PYRIDIN-2-AMINE', 'CS-0603', 'SCHEMBL18427792', 'DTXSID60659159', 'BCP30783', 'EX-A3209', 'BDBM50240128', 'AKOS030526218', 'NCGC00379036-01', 'HY-13275', 'MS-24200', 'F84607', 'A920481', '6-(H-imidazo[1,2-a]pyridin-3-yl)-N-(piperidin-4-yl)pyridin-2-amine', '2-Pyridinamine, 6-imidazo[1,2-a]pyridin-3-yl-N-4-piperidinyl-', 'IRAK inhibitor 1', 'IRAK inhibitor 1', '1042224-63-4']	293.164046	1.58536	positive	mcebio	pluskal_mce_1D1_G23_id
YRWMWDLEUYLURJ-UHFFFAOYSA-N	YRWMWDLEUYLURJ	CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1	CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1	HPGDS inhibitor 2	['HPGDS inhibitor 2', '2101626-26-8', 'GSK2894631A', 'GSK-2894631A', '7-(Difluoromethoxy)-N-(trans-4-(2-hydroxypropan-2-yl)cyclohexyl)quinoline-3-carboxamide', 'CHEMBL4473072', '7-(Difluoromethoxy)-N-[trans-4-(1-hydroxy-1-methylethyl)cyclohexyl]-3-quinolinecarboxamide', '7-(difluoromethoxy)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide', '7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide', '7-(difluoromethoxy)-N-((1r,4r)-4-(2-hydroxypropan-2-yl)cyclohexyl)quinoline-3-carboxamide', '7-(difluoromethoxy)-N-[(1r,4r)-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide', 'SCHEMBL18987808', 'SCHEMBL18987811', 'SCHEMBL23812967', 'YRWMWDLEUYLURJ-SHTZXODSSA-N', 'BJD62626', 'EX-A3084', 'BDBM50526485', 'ZB1567', 'AKOS037649060', 'AC-35623', 'BS-16464', 'HY-126134', 'CS-0090737', 'D80918', 'KCD', 'HPGDS inhibitor 2', 'HPGDS inhibitor 2', '2101626-26-8']	378.175499	2.950160000000001	both	mcebio	pluskal_mce_1D1_G23_id
GKHIVNAUVKXIIY-UHFFFAOYSA-N	GKHIVNAUVKXIIY	CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1	CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1	911417-87-3	['911417-87-3', 'Belumosudil', 'SLx-2119', 'KD-025', 'KD025', '2-(3-(4-((1H-indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide', 'SLx 2119', 'UNII-834YJF89WO', 'Slx-2119 free base', 'Rock2 inhibitor kd025', 'Rezurock', 'SLx2119', '834YJF89WO', 'Belumosudil [USAN]', 'C26H24N6O2', 'KD025 (SLx-2119)', '2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide', 'SLx-2119(KD-025)', 'Acetamide, 2-(3-(4-(1H-indazol-5-ylamino)-2-quinazolinyl)phenoxy)-N-(1-methylethyl)-', 'ROCK inhibitor 2', '2-(3-(4-(1H-indazol-5-ylamino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide', '2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide', '2-[3-[4-(1H-indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)-acetamide', '2-[3-[4-[(1H-Indazol-5-yl)amino]quinazolin-2-yl]phenoxy]-N-isopropylacetamide', '2-(3-(4-(1H-indazol-5-ylamino)-2-quinazolinyl)phenoxy)-N-(1-methylethyl)-acetamide', 'KD 025', 'Kinome_2597', 'BELUMOSUDIL [INN]', 'BELUMOSUDIL [WHO-DD]', 'ROCK-II Inhibitor KD025', 'SCHEMBL878202', 'GTPL9558', 'CHEMBL2005186', 'DTXSID80238425', 'GKHIVNAUVKXIIY-UHFFFAOYSA-N', 'BDBM322155', 'BDBM435505', 'BCP15921', 'EX-A2314', 'MFCD23098791', 's7936', 'WHO 11343', 'SLx-2119; KD-025', 'US10570123, Example 232', 'AKOS027338708', 'CCG-269256', 'CS-0776', 'SB16915', 'NCGC00378903-01', 'NCGC00378903-02', 'AC-33057', 'AS-35230', 'HY-15307', 'US10183931, SLx-2119', 'A855956', 'Q27269397', 'Rho-associated Coiled-coil Kinase 2 Inhibitor KD025', '2-(3-{4-[(1H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide', '2-[3-[4-(1H-Indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)acetamide', '2-{3-[4-(2H-indazol-5-ylamino)quinazolin-2-yl]phenoxy}-N-isopropylacetamide', 'ICQ', 'DB-103511', 'KD025; SLx-2119', '911417-87-3', 'Belumosudil', '911417-87-3']	452.196074	2.35961	both	mcebio	pluskal_mce_1D1_G23_id
MWSUIZKGNWELRF-UHFFFAOYSA-N	MWSUIZKGNWELRF	O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cc(Cl)c(Cl)cc1	O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cc(Cl)c(Cl)cc1	RI-1	['RI-1', '415713-60-9', '3-chloro-1-(3,4-dichlorophenyl)-4-(4-morpholinyl)-1H-pyrrole-2,5-dione', '3-Chloro-1-(3,4-dichlorophenyl)-4-morpholino-1H-pyrrole-2,5-dione', '3-chloro-1-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione', 'RI-1 (chemical)', 'RAD51 inhibitor 1', 'RAD51 inhibitor RI-1', 'S8WG8ZRQ99', '3-Chloro-1-(3,4-dichlorophenyl)-4-(morpholin-4-yl)pyrrole-2,5-dione', '1H-pyrrole-2,5-dione, 3-chloro-1-(3,4-dichlorophenyl)-4-(4-morpholinyl)-', '3-chloro-1-(3,4-dichlorophenyl)-4-morpholin-4-yl-1H-pyrrole-2,5-dione', 'MLS-0067124.0001', 'C14H11Cl3N2O3', 'N-(4-Hydroxy-3-methoxybenzyl)octadecanamide', 'UNII-S8WG8ZRQ99', 'RAD51 inhibitor(RI-1)', 'RI 1', 'CHEMBL1271993', 'SCHEMBL13186471', 'BDBM39120', 'cid_1074953', 'DTXSID30360083', 'EX-A207', 'MWSUIZKGNWELRF-UHFFFAOYSA-N', 'HMS3653B10', 'BCP08293', 'MFCD00814248', 's8077', 'STL503566', 'AKOS015997897', 'CCG-268183', 'CS-0726', 'RI-1, >=98% (HPLC)', 'NCGC00371132-01', 'AS-16752', 'DA-23879', 'HY-15317', 'SW219349-1', 'MLS-0067124.0002', 'AB00082114-01', 'J-690294', 'Q18392915', '1-(3,4-Dichlorophenyl)-3-chloro-4-morpholino-1H-pyrrole-2,5-dione', '3-chloranyl-1-(3,4-dichlorophenyl)-4-morpholin-4-yl-pyrrole-2,5-dione', '3-chloro-1-(3,4-dichlorophenyl)-4-(4-morpholinyl)pyrrole-2,5-dione', '3-chloro-1-(3,4-dichlorophenyl)-4-(morpholin-4-yl)-1H-pyrrole-2,5-dione', '3-chloro-1-(3,4-dichlorophenyl)-4-morpholino-3-pyrroline-2,5-quinone', '(3-chloro-1-(3,4-dichlorophenyl)-4-(4-morpholinyl)-1h-pyrrole-2,5-dione)', 'ALBB-022473', 'FT-0700305', 'RI1', 'RI-1', 'RI-1', '415713-60-9']	359.983525	2.268590000000001	missing	mcebio	pluskal_mce_1D1_G23_id
SNHCRNMVYDHVDT-UHFFFAOYSA-N	SNHCRNMVYDHVDT	COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1	COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1	Verubulin	['Verubulin', '827031-83-4', 'N-(4-Methoxyphenyl)-N,2-dimethylquinazolin-4-amine', 'Azixa', 'MPC 6827', 'MX-128495', 'MPC-6827 (hydrochloride)', 'X97O9FTB92', 'N-(4-methoxyphenyl)-N,2-dimethyl-quinazolin-4-amine', 'Verubulin [USAN]', 'Verubulin [USAN:INN]', 'Verubulin, MPC-6827', 'UNII-X97O9FTB92', 'Verubulin hydrochloride?', 'VERUBULIN [INN]', 'Verubulin (USAN/INN)', 'VERUBULIN [WHO-DD]', '4-Quinazolinamine, N-(4-methoxyphenyl)-N,2-dimethyl-', 'CHEMBL492399', 'SCHEMBL2232326', 'AMY32185', 'BCP09127', 'CIB03183', 'BDBM50557539', 'NSC758773', 'AKOS015994561', 'DB05585', 'EE-0048', 'NSC-758773', 'SB19790', 'NCGC00387248-01', 'AC-25267', 'HY-14907', 'CS-0003626', 'FT-0703165', 'NS00072175', 'D10029', 'A864363', 'Q27293718', '88U', 'MPC-6827', 'DB-075865', 'N-(4-methoxyphenyl)-N,2-dimethyl-4-Quinazolinamine', 'N-(4-Methoxyphenyl)-N,2-dimethylquinazoline-4-amine', 'Verubulin', 'Verubulin', '827031-83-4']	279.137162	2.00796	positive	mcebio	pluskal_mce_1D1_G23_id
NVFRRJQWRZFDLM-UHFFFAOYSA-N	NVFRRJQWRZFDLM	CN(C)c1c(Br)cc(C2Nc3c(C4=C2C(=O)CC(C)(C)C4)c2ccccc2cc3)cc1	CN(C)c1c(Br)cc(C2Nc3c(C4=C2C(=O)CC(C)(C)C4)c2ccccc2cc3)cc1	Glutaminase C-IN-1	['Glutaminase C-IN-1', '311795-38-7', '5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one', 'Compound 968', 'GLS-IN-968', 'CHEBI:60279', '5-(3-bromo-4-(dimethylamino)phenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one', '5-[3-Bromo-4-(dimethylamino)phenyl]-2,3,5,6-tetrahydro-2,2-dimethylbenzo[a]phenanthridin-4(1H)-one', '5-[3-BROMO-4-(DIMETHYLAMINO)PHENYL]-2,2-DIMETHYL-1H,3H,5H,6H-BENZO[A]PHENANTHRIDIN-4-ONE', 'GAC Inhibitor 968', 'Glutaminase C-IN-1?', 'MLS006011732', 'SCHEMBL2635251', 'CHEMBL2133369', 'DTXSID90389215', 'GLS-968', 'HMS3865C03', 'BCP18024', 'EX-A2335', 'Glutaminase C-IN-1; Compound 968', 'AKOS000518068', 'CS-4585', 'NCGC00263232-01', 'NCGC00263232-02', '5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one', 'BS-16481', 'HY-12682', 'SMR003863855', 'EU-0084810', 'Y11333', 'AG-690/36107028', 'Q27127161', 'Glutaminase Inhibitor Compound 968', '5-[3-Bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridine-4(1H)-one', 'Glutaminase C-IN-1', 'Glutaminase C-IN-1', '311795-38-7']	474.130676	5.678740000000005	both	mcebio	pluskal_mce_1D1_G23_id
IBVRETRIDAQSEM-UHFFFAOYSA-N	IBVRETRIDAQSEM	COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1	COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1	CBB1007	['CBB1007', '1379573-92-8', 'CBB1007 free', 'methyl 3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[(4-carbamimidoylpiperazin-1-yl)methyl]benzoate', 'methyl 3-(4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl)-5-((4-carbamimidoylpiperazin-1-yl)methyl)benzoate', 'SCHEMBL16273312', 'DTXSID501104834', 'CBB 1007', 'CBB-1007', 'AKOS030526465', 'CS-1737', 'NCGC00485967-01', 'HY-15313', 'A922156', 'Methyl 3-[[4-[4-(aminoiminomethyl)benzoyl]-1-piperazinyl]carbonyl]-5-[[4-(aminoiminomethyl)-1-piperazinyl]methyl]benzoate', 'CBB 1007;CBB-1007', 'A16374', 'CBB1007 (trihydrochloride)', 'CBB1007 trihydrochloride', 'HY-15313C', 'CS-3991', 'MS-30936', 'F85127', 'CBB1007 trihydrochloride (1379573-92-8 free base)', '2070015-03-9', 'methyl 3-[4-(4-carbamimidoylbenzoyl)piperazine-1-carbonyl]-5-[(4-carbamimidoylpiperazin-1-yl)methyl]benzoate;trihydrochloride', 'CBB1007', 'CBB1007 (trihydrochloride)', None]	534.270302	0.0929900000000047	both	mcebio	pluskal_mce_1D1_G23_id
HBPXWEPKNBHKAX-NSHDSACASA-N	HBPXWEPKNBHKAX	Cc1c(-c2csc(C(C)(C)C)n2)sc(NC(=O)N2CCCC2C(N)=O)n1	Cc1c(-c2csc(C(C)(C)C)n2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1	1166227-08-2	"['1166227-08-2', 'A66', ""(S)-N1-(2-(tert-butyl)-4'-methyl-[4,5'-bithiazol]-2'-yl)pyrrolidine-1,2-dicarboxamide"", 'A 66', 'CHEMBL3218581', 'A-66', ""1,2-Pyrrolidinedicarboxamide, N1-[2-(1,1-dimethylethyl)-4'-methyl[4,5'-bithiazol]-2'-yl]-, (2S)-"", '(2S)-N1-[5-(2-TERT-BUTYL-1,3-THIAZOL-4-YL)-4-METHYL-1,3-THIAZOL-2-YL]PYRROLIDINE-1,2-DICARBOXAMIDE', '(2S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide', ""(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide"", 'YNZ', ""(2S)-N1-[2-(tert-Butyl)-4'-methyl[4,5'-bithiazol]-2'-yl]-1,2-pyrrolidinedicarboxamide"", 'MLS006010983', 'SCHEMBL14833311', 'CHEBI:91449', 'DTXSID80655299', 'BCPP000449', 'BCP03474', 'EX-A1124', 'BDBM50042922', 's2636', 'A66;CCT128930', 'AKOS025293511', 'BA41291', 'BCP9000211', 'CCG-268577', 'CS-0477', 'A66, >=98% (HPLC)', 'AC-33133', 'AS-74623', 'HY-13261', 'SMR004702785', 'BCP0726000206', 'SW218196-2', 'C71541', 'J-501023', 'Q27163295', '(2S)-N1-[5-(2-tert-butyl-4-thiazolyl)-4-methyl-2-thiazolyl]pyrrolidine-1,2-dicarboxamide', '(2S)-N1-[5-(2-tert-butylthiazol-4-yl)-4-methyl-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide', ""(S)-N1-(2-tert-butyl-4'-methyl-4,5'-bithiazol-2'-yl)pyrrolidine-1,2-dicarboxamide"", ""(2S)-N~1~-(2-tert-Butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl)pyrrolidine-1,2-dicarboxamide"", ""(2S)-N1-[2-(1,1-Dimethylethyl)-4'-methyl[4,5'-bithiazol]-2'-yl]-1,2-pyrrolidinedicarboxamide"", 'A 66; A-66', '1166227-08-2', 'A66', '1166227-08-2']"	393.129317	2.48407	both	mcebio	pluskal_mce_1D1_G23_id
OJZSPKKXYGZDRQ-UHFFFAOYSA-N	OJZSPKKXYGZDRQ	COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(N)n3)cc2)cc(OC)c1OC	COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(N)n3)cc2)cc(OC)c1OC	S516	['S516', '1016543-77-3', 'CID 46929538', '(4-(2-aminothiazol-4-yl)-2-(1h-1,2,4-triazol-1-yl)phenyl)(3,4,5-trimethoxyphenyl)methanone', '[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone', '4RQB78ZFF4', 'SCHEMBL1044496', 'CHEMBL1242958', 'AKOS040737330', 'MS-27839', 'HY-130233', 'CS-0105868', 'S-516', 'G17139', '[4-(2-Amino-4-thiazolyl)-2-(1H-1,2,4-triazol-1-yl)phenyl](3,4,5-trimethoxyphenyl)methanone', 'Methanone, [4-(2-amino-4-thiazolyl)-2-(1H-1,2,4-triazol-1-yl)phenyl](3,4,5-trimethoxyphenyl)-', 'Methanone, [4-?(2-?amino-?4-?thiazolyl)?-?2-?(1H-?1,?2,?4-?triazol-?1-?yl)?phenyl]?(3,?4,?5-?trimethoxyphenyl)?-', 'S516', 'S516', '1016543-77-3']	437.115775	0.78251	positive	mcebio	pluskal_mce_1D1_G23_id
HUQKUJNSVHEHIH-UHFFFAOYSA-N	HUQKUJNSVHEHIH	O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1	O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1	7758-73-8	['7758-73-8', '5,7-Dihydroxy-4-phenylcoumarin', '5,7-dihydroxy-4-phenyl-2H-chromen-2-one', 'Serratin', '5,7-dihydroxy-4-phenylchromen-2-one', 'LC3-mHTT-IN-AN2', '2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-phenyl-', '5,7-Dihydroxy-4-phenyl-chromen-2-one', '5,7-Dihydroxy-4-phenyl-2H-1-benzopyran-2-one', '5 7-DIHYDROXY-4-PHENYLCOUMARIN', 'MLS001210370', 'MFCD01078551', 'SMR000514295', 'Oprea1_027529', 'Oprea1_843402', 'CHEMBL600635', 'IFLab1_001433', 'SCHEMBL3787335', 'BDBM69688', 'cid_5398649', 'EX-A8423E', '5,7-dihydroxy-4-phenyl-coumarin', 'DTXSID90228251', 'CHEBI:197005', 'HUQKUJNSVHEHIH-UHFFFAOYSA-N', 'REGID_for_CID_5398649', 'HMS1416B03', 'HMS2824C11', 'HMS3468P06', 'BBL029152', 'LMPK12100031', 'STK088787', '57-DIHYDROXY-4-PHENYLCOUMARIN', 'AKOS000574851', 'NCGC00245137-01', 'AS-64358', '5,7-bis(oxidanyl)-4-phenyl-chromen-2-one', 'CL-271149', 'HY-130259', '5,7-dihydroxy-4-phenyl-1-benzopyran-2-one', 'CS-0106129', 'NS00067013', 'D95986', 'EN300-303110', 'AB00684264-01', 'AB00684264-07', 'A839139', 'SR-01000361755', 'SR-01000361755-1', 'FT-0659329', '4-Phenyl-5,7-dihydroxycoumarin', 'ALBB-015457', '7758-73-8', 'LC3-mHTT-IN-AN2', '7758-73-8']	254.057909	2.03783	both	mcebio	pluskal_mce_1D1_G23_id
ZUINPPQIQARTKX-UHFFFAOYSA-N	ZUINPPQIQARTKX	NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12	NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12	Naspm	['Naspm', '1-Naphthylacetylspermine', '122306-11-0', '1-Naphthylacetyl spermine', '1-NA-Spm', 'N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-naphthalen-1-ylacetamide', 'CHEMBL25101', 'CHEBI:34097', '1-Naphthaleneacetamide, N-[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]-', 'N-[3-({4-[(3-AMINOPROPYL)AMINO]BUTYL}AMINO)PROPYL]-2-(NAPHTHALEN-1-YL)ACETAMIDE', 'ACMC-1BYBT', '1-Naphthaleneacetamide, N-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-', 'SCHEMBL3403955', 'SCHEMBL22032651', 'DTXSID80153568', 'BCP23925', 'BDBM50100320', 'AKOS028111021', 'CS-3629', 'HY-12506', 'MS-25964', 'F85099', 'A906736', 'A909519', 'J-004786', 'Q27115805', 'Naspm;1-NA-Spm;1-naphthyl acetyl spermine;1-naphthylacetyl spermine', 'N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(1-naphthyl)acetamide', 'N-(3-(4-(3-aminopropylamino)butylamino)propyl)-2-(naphthalen-1-yl)acetamide', 'N-{3-[4-(3-Amino-propylamino)-butylamino]-propyl}-2-naphthalen-1-yl-acetamide', '2-Naphthalen-1-yl-1-(4-{[4-(2-piperidin-1-yl-ethylamino)-butylamino]-methyl}-piperidin-1-yl)-ethanone', 'GYY', 'N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-2-(naphthalen-1-yl)acetamide trihydrochloride', '1049731-36-3', 'Naspm (trihydrochloride)', 'NASPM trihydrochloride', '1-Naphthylacetyl spermine trihydrochloride', 'N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-naphthalen-1-ylacetamide;trihydrochloride', 'N-[3-[[4-[(3-Aminopropyl)amino]butyl]amino]propyl]-1-naphthaleneacetamide Trihydrochloride', 'naspm 3hcl', 'C22H34N4O.3HCl', 'AMY10832', 'HB0441', 'HY-12506A', 'AKOS024457283', 'CS-3630', 'MS-28926', 'FT-0672640', 'F77953', 'J-001309', 'Naspm', 'Naspm (trihydrochloride)', '1049731-36-3']	370.273262	1.713670000000002	positive	mcebio	pluskal_mce_1D1_G24_id
YVIJPELUPZUEJX-UHFFFAOYSA-N	YVIJPELUPZUEJX	COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1	COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1	ML349	['ML349', '890819-86-0', '(5,5-Dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone', '(5,5-Dioxido-4H-thieno[3,2-c][1]benzothiopyran-2-yl)[4-(4-methoxyphenyl)-1-piperazinyl]methanone', 'ML 349', '1-[(5,5-dioxido-4H-thieno[3,2-c]thiochromen-2-yl)carbonyl]-4-(4-methoxyphenyl)piperazine', '2-[4-(4-Methoxyphenyl)piperazine-1-Carbonyl]-5lambda~6~-Thieno[3,2-C][1]benzothiopyran-5,5(4h)-Dione', 'SMR000310192', 'SR-01000775306', 'MLS000660673', 'MLS003880534', 'MLS004819995', 'CHEMBL1509398', 'SCHEMBL25477804', 'BDBM207992', 'HMS2766K04', 'HMS3749I17', 'EX-A4725', 'MFCD14808090', 'AKOS001857188', 'CS-7945', 'NCGC00386913-02', 'AC-36672', 'MS-28278', 'HY-100737', 'F94835', 'SR-01000775306-2', 'SR-01000775306-3', 'SR-01000775306-4', '2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4H-5-thieno[3,2-c]thiochromene-5,5-dione', '(5,5-dioxido-4H-thieno[3,2-c]thiochromen-2-yl)(4-(4-methoxyphenyl)piperazin-1-yl)methanone', '2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4H-5lambda-thieno[3,2-c]thiochromene-5,5-dione', '71T', 'ML349', 'ML349', '890819-86-0']	454.102099	2.2329300000000005	positive	mcebio	pluskal_mce_1D1_G24_id
TZUYDLKHNQUNKS-UHFFFAOYSA-N	TZUYDLKHNQUNKS	Cc1c2C(=O)c3c(O)ccc(O)c3Cc2co1	Cc1c2C(=O)c3c(O)ccc(O)c3Cc2co1	MS-444	['MS-444', '150045-18-4', '5,8-Dihydroxy-3-methyl-4-(9H)-naphtho(2,3-c)furanone', 'MS 444', '5,8-Dihydroxy-3-methyl-naphtho[2,3-c]furan-4(9H)-one', 'Naphtho[2,3-c]furan-4(9H)-one, 5,8-dihydroxy-3-methyl-', 'CHEMBL1240928', '5,8-Dihydroxy-3-methyl-9H-naphtho[2,3-c]furan-4-one', '5,8-DIHYDROXY-3-METHYL-4H,9H-NAPHTHO[2,3-C]FURAN-4-ONE', '5,8-dihydroxy-3-methyl-9H-benzo[f][2]benzofuran-4-one', 'SCHEMBL22893409', 'DTXSID40164458', 'CHEBI:200794', 'BCP25098', 'BDBM50326009', 'AKOS032946366', 'AC-33656', 'BE-34776', 'MS-23304', 'HY-100685', 'CS-0019951', '5,8-dihydroxy-3-methyl-9H-benzo[][2]benzouran-4-one', '5,8-dihydroxy-3-methylnaphtho[2,3-c]furan-4(9H)-one', 'MS-444', 'MS-444', '150045-18-4']	230.057909	0.9360499999999998	missing	mcebio	pluskal_mce_1D1_G24_id
RRKKHABFIOHAOI-UHFFFAOYSA-N	RRKKHABFIOHAOI	CN1CCN(c2ccc(C(=O)Nc3n[nH]c(-c4cc(NS(=O)(=O)c5ccccc5)ccc4)c3)cc2)CC1	CN1CCN(c2ccc(C(=O)Nc3n[nH]c(-c4cc(NS(=O)(=O)c5ccccc5)ccc4)c3)cc2)CC1	bpr1j-097	['bpr1j-097', '1327167-19-0', 'CHEMBL1807392', 'N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide', '4-(4-methylpiperazin-1-yl)-N-(3-(3-(phenylsulfonamido)phenyl)-1H-pyrazol-5-yl)benzamide.', 'BPR1J097', 'SCHEMBL12077294', 'BPR1J-097?', 'BCP16866', 'CDC16719', 'EX-A2351', 'BDBM50349001', 'MFCD25976606', 'NSC767897', 'AKOS026750404', 'AKOS032960394', 'NSC-767897', 'N-(3-(3-[(phenylsulfonyl)amino]phenyl)-1H-pyrazol-5-yl)-4-(4-methylpiperazino) benzamide', 'AC-35253', 'AS-35317', 'HY-13537', 'A925402', '4-(4-Methylpiperazin-1-yl)-N-(5-(3-(phenylsulfonamido)phenyl)-1H-pyrazol-3-yl)benzamide', 'N-(3-(3-[(Phenylsulfonyl)amino]phenyl)-1H-pyrazol-5-yl)-4-(4-methylpiperazino)benzamide', 'BPR1J 097', 'BPR1J-097 Hydrochloride', 'HY-13537A', 'MS-30104', 'CS-0040547', 'BPR1J-097 hydrochloride (1327167-19-0(free base))', 'bpr1j-097', 'BPR1J-097 Hydrochloride', None]	516.19436	2.1970300000000007	both	mcebio	pluskal_mce_1D1_G24_id
HSYSSKFCQHXOBP-UHFFFAOYSA-N	HSYSSKFCQHXOBP	CCCCNc1ncc(-c2ncc(CN3CCOCC3)cc2)c(NC2CCC(O)CC2)n1	CCCCNc1ncc(-c2ncc(CN3CCOCC3)cc2)c(NC2CCC(O)CC2)n1	UNC2250	['UNC2250', '1493694-70-4', 'UNC-2250', '(1R,4r)-4-((2-(butylamino)-5-(5-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-yl)amino)cyclohexanol', 'trans-4-((2-(Butylamino)-5-(5-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-yl)amino)cyclohexanol', 'CHEMBL3092807', '(1r,4r)-4-{[2-(butylamino)-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]pyrimidin-4-yl]amino}cyclohexan-1-ol', '4-[[2-(Butylamino)-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol', 'C24H36N6O2', '4-{[2-(butylamino)-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]pyrimidin-4-yl]amino}cyclohexan-1-ol', 'SCHEMBL16435535', 'SCHEMBL16438463', 'BDBM308180', 'HMS3740M13', 'BCP09929', 'EX-A2175', 'BDBM50444042', 'FD5023', 'MFCD27992060', 's7342', 'AKOS026750288', 'AKOS027338220', 'CCG-269128', 'SB52242', 'US9649309, Compound UNC2250B', 'NCGC00386394-03', 'NCGC00386394-04', 'AC-31423', 'AS-55930', 'DA-44178', 'HY-15797', '(1r,4r)-4-((2-(butylamino)-5-(5-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-yl)amino)cyclohexan-1-ol', 'trans-4-(2-(butylamino)-5-(5-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-ylamino)cyclohexanol', 'trans-4-[[2-(Butylamino)-5-[5-(morpholinomethyl)-2-pyridyl]-4-pyrimidinyl]amino]cyclohexanol', 'UNC-5520', 'FT-0742245', 'A14143', 'UNC2250', 'UNC2250', '1493694-70-4']	440.289974	2.102249999999999	missing	mcebio	pluskal_mce_1D1_G24_id
MYKJVLTXPNIGOV-KTKRTIGZSA-N	MYKJVLTXPNIGOV	CCN(CC=Cc1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1	CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1	SR-31747 free base	['SR-31747 free base', '132173-06-9', 'UNII-G622F7P8LU', 'G622F7P8LU', 'N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine', 'SR-31747 (free base)', 'Cyclohexanamine, N-(3-(3-chloro-4-cyclohexylphenyl)-2-propenyl)-N-ethyl-, (Z)-', '3-(3-chloro-4-cyclohexylphenyl)-n-cyclohexyl-n-ethyl-2(z)-propenylamine', 'C23H34ClN', 'SCHEMBL6652640', 'CHEMBL4792070', 'HY-13751A', 'AKOS015924573', 'CS-6770', 'NS00068638', 'Q27278814', '132173-07-0', 'SR-31747', 'SR-31747 free base', 'SR-31747', '132173-07-0']	359.237978	6.946080000000007	positive	mcebio	pluskal_mce_1D1_G24_id
SUPQPCQJBYPRPC-UHFFFAOYSA-N	SUPQPCQJBYPRPC	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	Mutant EGFR inhibitor	['Mutant EGFR inhibitor', '1421373-62-7', 'MDK3627', 'CHEMBL3353408', 'N-(5-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxyphenyl)prop-2-enamide', 'N-(5-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide', 'N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide', 'utant EGFR inhibitor', 'SCHEMBL14663463', 'SUPQPCQJBYPRPC-UHFFFAOYSA-N', 'ABM-3627', 'BCP23941', 'EX-A2254', 'WGC37362', 'BDBM50029664', 'AKOS026750607', 'NCGC00378578-01', 'HY-13984', 'MS-29643', 'MDK3627; MDK 3627; MDK-3627', 'N-(5-{[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-2-{2-dimethylaminoethyl-methylamino}-4-methoxyphenyl)prop-2-enamide', 'Mutant EGFR inhibitor', 'Mutant EGFR inhibitor', '1421373-62-7']	519.214951	2.35951	both	mcebio	pluskal_mce_1D1_G24_id
RSWOJTICKMKTER-QXLBVTBOSA-N	RSWOJTICKMKTER	CNCC(=O)OCc1c(N(C)C(=O)OC(C)[n+]2cn(CC(O)(c3c(F)ccc(F)c3)C(C)c3nc(-c4ccc(C#N)cc4)cs3)nc2)nccc1	CNCC(=O)OCc1c(N(C)C(=O)OC(C)[n+]2cn(C[C@](O)(c3c(F)ccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)nc2)nccc1	Isavuconazonium	['Isavuconazonium', 'Isavuconazonium ion', '742049-41-8', 'BAL-8557', 'Isavuconazonium [USAN]', 'Isavuconazonium cation', 'BAL8557-000', 'VH2L779W8Q', 'CHEBI:85978', 'BAL8557', 'BAL-8557000', 'BAL-8557-000', 'Isavuconazonium (USAN)', '1-((2R,3R)-3-(4-(4-Cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((1RS)-1-(methyl-(3-(((methylamino)acetyloxy)methyl)pyridin-2-yl)carbamoyloxy(ethyl)-1,2,4-triazolium', 'Glycine, N-methyl-, (2-(((1-(1-((2R,3R)-3-(4-(4-cyanophenyl)-2-thiazolyl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-1H-1,2,4-triazolium-4-yl)ethoxy)carbonyl)methylamino)-3-pyridinyl)methyl ester', '4H-1,2,4-Triazolium, 1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-[1-[[[methyl[3-[[[2-(methylamino)acetyl]oxy]methyl]-2-pyridinyl]amino]carbonyl]oxy]ethyl]-', 'BAL 8557', 'UNII-VH2L779W8Q', 'BAL 8557-000', 'CHEMBL1183349', 'ISAVUCONAZONIUM [WHO-DD]', 'SCHEMBL13133195', 'DTXSID70225203', 'BCP23773', 'DB06636', 'NCGC00532509-01', '[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate', 'D10644', 'Q27095710', '(2-{[(1-{1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl N-methylglycinate', '1-[(2R,3R)-2-(2,5-Difluorophenyl)-2-hydroxy-3-[4-(4-cyanophenyl)thiazole-2-yl]butyl]-4-[1-[methyl[3-[[(methylamino)acetoxy]methyl]-2-pyridyl]carbamoyloxy]ethyl]-1H-1,2,4-triazole-4-ium', '946075-13-4', 'Isavuconazonium (sulfate)', 'Isavuconazonium sulfate', 'Cresemba', 'BAL-8557-002', 'Isavuconazonium sulfate [USAN]', 'CHEBI:85977', 'AK1820', '31Q44514JV', 'AK-1820', 'BAL8557-002', '[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate;hydrogen sulfate', 'Glycine, N-methyl-, (2-(((1-(1-((2R,3R)-3-(4-(4-cyanophenyl)-2-thiazolyl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4H-1,2,4-triazolium-4-yl)ethoxy)carbonyl)methylamino)-3-pyridinyl)methyl ester, sulfate (1:1)', 'Isavuconazonium sulfate (USAN)', '1-((2R,3R)-3-(4-(4-Cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((1RS)-1-((methyl(3-((((methylamino)acetyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium monosulfate', '1-((2R,3R)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-(1-((methyl(3-(((methylglycyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium hydrogen sulfate', 'UNII-31Q44514JV', '1-{(2R,3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl}-4-[(1RS)-1-({methyl[3-({[(methylamino)acetyl]oxy}methyl)pyridin-2-yl]carbamoyl}oxy)ethyl]-1H-1,2,4-triazol-4-ium monosulfate', 'CHEMBL3137333', 'DTXSID901026216', 'EX-A1786', 'ISAVUCONAZONIUM SULFATE [JAN]', 'AKOS030527357', 'ISAVUCONAZONIUM SULFATE [WHO-DD]', 'AC-31126', 'AS-35043', 'HY-100373', 'CS-0018702', 'ISAVUCONAZONIUM SULFATE [ORANGE BOOK]', 'D10643', 'A900138', 'Q27158829', '(2-{[(1-{1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl N-methylglycinate hydrogen sulfate', 'Isavuconazonium', 'Isavuconazonium (sulfate)', '946075-13-4']	717.24137	3.6051100000000034	positive	mcebio	pluskal_mce_1D1_G24_id
OBGKRTYDTRUMGO-RFNYNIMXSA-N	OBGKRTYDTRUMGO	CCCc1ccc(-c2ccc(N(CC(N)C(C)CC)C(=O)C3CC3c3ccccn3)cc2)cc1	CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1	(1R,2R)-2-PCCA	"['(1R,2R)-2-PCCA', 'CHEMBL3401461', 'compound 2 [PMID: 24793972]', '(1R,2R)-N-[(2S,3S)-2-azanyl-3-methyl-pentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide', 'PMID24793972C2', 'GTPL7798', 'SCHEMBL2517650', 'OBGKRTYDTRUMGO-RFNYNIMXSA-N', 'BDBM50065915', 'HY-100013A', 'CS-0022096', 'EN300-7438099', 'Q27076537', ""(1r,2r)-2-(pyridin-2-yl)cyclopropanecarboxylic acid ((2s,3s)-2-amino-3-methylpentyl)-(4'-propylbiphenyl-4-yl)amide"", ""(1R,2R)-2-pyridin-2-yl-cyclopropanecarboxylic acid ((2S,3S)-2-amino-3-methyl-pentyl)-(4'-propyl-biphenyl-4-yl)-amide"", '(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide', ""(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-{4'-propyl-[1,1'-biphenyl]-4-yl}-2-(pyridin-2-yl)cyclopropane-1-carboxamide"", '1287205-42-8', 'J5F', '2-PCCA (hydrochloride)', '2-PCCA(hydrochloride)', 'HY-100013C', 'MS-31835', 'CS-0044246', '(1R,2R)-2-PCCA', '2-PCCA (hydrochloride)', None]"	455.293663	5.341150000000005	missing	mcebio	pluskal_mce_1D1_G24_id
AMSUHYUVOVCWTP-INIZCTEOSA-N	AMSUHYUVOVCWTP	Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)c3ccccn3)c2c1	Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1	PLX51107	['PLX51107', '1627929-55-8', '(S)-4-(6-(3,5-dimethylisoxazol-4-yl)-1-(1-(pyridin-2-yl)ethyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)benzoic acid', 'PLX-51107', 'BRD4 inhibitor PLX51107', 'W758F1L9ND', 'PLX 51107 [WHO-DD]', 'PLX 51107', 'UNII-W758F1L9ND', 'Benzoic acid, 4-(6-(3,5-dimethyl-4-isoxazolyl)-1-((1S)-1-(2-pyridinyl)ethyl)-1H-pyrrolo(3,2-b)pyridin-3-yl)-', '4-(6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-((1S)-1-pyridin-2-ylethyl)pyrrolo(3,2-b)pyridin-3-yl)benzoic acid', '4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid', '4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid', 'CHEMBL4521078', 'SCHEMBL16085681', 'AMSUHYUVOVCWTP-INIZCTEOSA-N', 'BDBM425592', 'C26H22N4O3', 'CQC92955', 'EX-A1824', 'NSC806595', 's8739', 'AKOS037648775', 'NSC-806595', 'US10519177, Compound P-0511', 'AC-32941', 'BS-15563', 'HY-111422', 'CS-0040568', 'D80522', 'A930121', '4-[6-(3,5-Dimethyl-4-isoxazolyl)-1-[(1S)-1-(2-pyridinyl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic Acid', '4-[6-(3,5-dimethylisoxazol-4-yl)-1- [(1S)-1-(2-pyridyl)ethyl]pyrrolo[3,2- b]pyridin-3-yl]benzoic acid', '4-[6-(3,5-dimethylisoxazol-4-yl)-1-[(1S)-1-(2-pyridyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid', '6JF', 'MFCD31657388', 'PLX51107', 'PLX51107', '1627929-55-8']	438.169191	4.270340000000004	both	mcebio	pluskal_mce_1D1_G24_id
CIIVUDIZZJLXCN-UHFFFAOYSA-N	CIIVUDIZZJLXCN	CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1	CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1	MW-150	['MW-150', '1628502-91-9', '6-(4-Methylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)pyridazine', 'MW150', '6-(4-methyl-1-piperazinyl)-3-(2-naphthalenyl)-4-(4-pyridinyl)-pyridazine', '6-(4-methylpiperazin-1-yl)-3-naphthalen-2-yl-4-pyridin-4-ylpyridazine', 'EPZ68T461K', 'CHEMBL4129018', 'MW01-18-150SRM', 'MW 150', '6-(4-Methyl-piperazin-1-yl)-(2-naphthalen-2-yl)-4-pyridin-4-ylpyridazine', 'Pyridazine, 6-(4-methyl-1-piperazinyl)-3-(2-naphthalenyl)-4-(4-pyridinyl)-', 'UNII-EPZ68T461K', 'SCHEMBL16061104', 'EX-A3206A', 'GTPL10524', 'CIIVUDIZZJLXCN-UHFFFAOYSA-N', 'BDBM50537600', 'NSC785340', 'AKOS040758765', 'compound 8 [PMID: 25676389]', 'NSC-785340', 'compound 11 [PMID: 30978288]', 'compound 27 [WO2014145485A2]', 'MS-26255', 'HY-120111', 'CS-0069509', 'G16714', 'Q27453797', '3GF', 'MW-150', 'MW-150', '1628502-91-9']	381.195346	2.5415300000000007	positive	mcebio	pluskal_mce_1D1_H1_id
NCWQLHHDGDXIJN-UHFFFAOYSA-N	NCWQLHHDGDXIJN	Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)nn2)cc(Cl)n1	Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)nn2)cc(Cl)n1	AZD4635	['AZD4635', '1321514-06-0', 'Imaradenant', '6-(2-chloro-6-methylpyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine', 'AZD-4635', 'HTL-1071', 'HTL1071', 'Imaradenant [INN]', 'AZD 4635', '770140J08A', '1,2,4-Triazin-3-amine, 6-(2-chloro-6-methyl-4-pyridinyl)-5-(4-fluorophenyl)-', '6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine', 'NCWQLHHDGDXIJN-UHFFFAOYSA-N', 'IMARADENANT [WHO-DD]', 'SCHEMBL2320714', 'CHEMBL4594442', 'GTPL11153', 'AZD 4635 [WHO-DD]', 'BDBM493757', 'UNII-770140J08A', 'AMY16806', 'BCP25990', 'EX-A1681', 'NSC802101', 'US10988455, Example 1(xcv)', 'AKOS037515559', 'AZD4635 (HTL1071)', 'NSC-802101', 'AC-30333', 'BS-15183', 'HY-101980', 'CS-0022379', 'S8720', 'C72299', 'A902721', '5-(4-fluorophenyl)-6-(2-chloro-6-methyl-pyridin-4-yl)-1,2,4-triazin-3-amine', 'F9Q', 'A16820', 'AZD4635', 'AZD4635', '1321514-06-0']	315.068701	2.08836	positive	mcebio	pluskal_mce_1D1_H1_id
ZIJKGAXBCRWEOL-SAXBRCJISA-N	ZIJKGAXBCRWEOL	CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	SUCROSE OCTAACETATE	"['SUCROSE OCTAACETATE', '126-14-7', 'D-(+)-Sucrose octaacetate', 'Octaacetylsucrose', 'FEMA No. 3038', 'sucrose octa-acetate', 'alpha-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-beta-D-fructofuranosyl, 2,3,4,6-tetraacetate', 'Octa-O-acetyl D-(+)-Sucrose', 'Sucrose octaacetate [NF]', 'D-(+)-Saccharose Octaacetate', 'DTXSID3042423', 'NSC-1695', 'NCGC00160615-01', '07V591057T', 'Sucrose octaacetate (NF)', '(2R,3R,4S,5R,6R)-2-(acetoxymethyl)-6-(((2S,3S,4R,5R)-3,4-diacetoxy-2,5-bis(acetoxymethyl)tetrahydrofuran-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate', 'Octa-O-acetylsucrose', 'DTXCID1022423', 'MFCD00006623', 'a-D-Glucopyranoside,1,3,4,6-tetra-O-acetyl-b-D-fructofuranosyl, 2,3,4,6-tetraacetate', 'CAS-126-14-7', 'NSC 1695', 'EINECS 204-772-1', 'BRN 0079290', 'AI3-00071', 'sucrose-octaacetate', 'UNII-07V591057T', ""2,3,4,6,1',3',4',6'-Octa-O-acetylsucrose"", '1,3,4,6-Tetra-O-acetyl-beta-D-fructofuranosyl-alpha-D-glucopyranoside tetraacetate', 'SCHEMBL48906', '5-17-08-00410 (Beilstein Handbook Reference)', 'CHEMBL2105790', 'SUCROSE OCTAACETATE [MI]', 'CHEBI:180783', 'Octa-O-acetyl D-(+)-Saccharose', 'SUCROSE OCTAACETATE [FHFI]', 'SUCROSE OCTAACETATE [INCI]', 'Sucrose octaacetate, >=97%, FG', 'D-(+)-Sucrose octaacetate, 98%', 'Tox21_111938', 'Tox21_300386', 'SUCROSE OCTAACETATE [USP-RS]', 'SUCROSE OCTA-ACETATE [MART.]', 'AKOS015895274', 'SUCROSE OCTA-ACETATE [WHO-DD]', 'Tox21_111938_1', '1,3,4,6-Tetra-O-acetyl-beta-D-fructofuranosyl-alpha-D-glucopyrano- side tetraacetate', 'alpha-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-beta-D-fructofuranosyl, tetracetate', 'NCGC00160615-02', 'NCGC00160615-03', 'NCGC00254310-01', '[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate', '[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate', 'BS-15102', 'HY-119309', 'CS-0066987', 'NS00014139', 'S0052', 'D-(+)-Sucrose octaacetate, analytical standard', 'D05935', 'F20296', 'Q410482', 'SR-01000883711', 'Q-201753', 'SR-01000883711-1', 'Sucrose octaacetate, United States Pharmacopeia (USP) Reference Standard', '(2R,3R,4S,5R,6R)-2-(acetoxymethyl)-6-((2S,3S,4R,5R)-3,4-diacetoxy-2,5-bis(acetoxymethyl)tetrahydrofuran-2-yloxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate', 'ZIJKGAXBCRWEOL-SAXBRCJISA-N', 'Octaacetyl sucrose, Saccharose Octaacetate', 'SUCROSE OCTAACETATE', 'Sucrose octaacetate', '126-14-7']"	678.200729	-0.8291999999999908	positive	mcebio	pluskal_mce_1D1_H1_id
JIFCFQDXHMUPGP-UHFFFAOYSA-N	JIFCFQDXHMUPGP	Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1	Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1	910232-84-7	['910232-84-7', 'CGI-1746', 'CGI1746', '4-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morpholine-4-carbonyl)phenyl)amino)-5-oxo-4,5-dihydropyrazin-2-yl)phenyl)benzamide', '4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide', 'CGI 1746', 'N-[3-[4,5-dihydro-4-methyl-6-[[4-(4-morpholinylcarbonyl)phenyl]amino]-5-oxo-2-pyrazinyl]-2-methylphenyl]-4-(tert-butyl)benzamide', '4-Tert-Butyl-N-[2-Methyl-3-(4-Methyl-6-{[4-(Morpholin-4-Ylcarbonyl)phenyl]amino}-5-Oxo-4,5-Dihydropyrazin-2-Yl)phenyl]benzamide', 'N-[3-[4,5-Dihydro-4-methyl-6-[[4-(4-morpholinylcarbonyl)phenyl]amino]-5-oxo-2-pyrazinyl]-2-methylphenyl]-4-(1,1-dimethylethyl)benzamide', 'GCI1746', '4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-5-oxopyrazin-2-yl)phenyl]benzamide', 'SCHEMBL769731', 'GTPL8066', 'CHEMBL1230541', 'BDBM36516', 'DTXSID70647724', 'EX-A614', 'HMS3652B20', 'BCP05160', 'CGI-1746?', 'MFCD18782602', 's7051', 'AKOS024462679', 'BCP9000510', 'CCG-270125', 'CGI1746, 2', 'CS-0252', 'SB19189', 'NCGC00345857-01', 'NCGC00345857-06', 'NCGC00345857-10', 'AC-35289', 'AS-16300', 'CID 24857323', 'DA-34985', 'HY-11999', 'SW222244-1', 'F15274', 'Q27075885', '4-tert-butyl-N-(2-methyl-3-(4-methyl-6-(4-(morpholine-4-carbonyl)phenylamino)-5-oxo-4,5-dihydropyrazin-2-yl)phenyl)benzamide', '4-tert-Butyl-N-(2-methyl-3-{4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxo-4,5-dihydropyrazin-2-yl}phenyl)benzamide', 'FT-0700404', '910232-84-7', 'CGI-1746', '910232-84-7']	579.284555	4.680720000000004	both	mcebio	pluskal_mce_1D1_H1_id
CJMWBHLWSMKFSM-XVNBXDOJSA-N	CJMWBHLWSMKFSM	N#CC(=Cc1cc(O)c(O)cc1)C(=O)O	N#C/C(=C\c1cc(O)c(O)cc1)C(=O)O	122520-79-0	['122520-79-0', 'Tyrphostin AG30', 'AG 30', 'Tyrphostin AG 30', '(E)-2-cyano-3-(3,4-dihydroxyphenyl)acrylic acid', '(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-2-propenoic acid', '2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)-, (2E)- (9CI)', 'AG-30', '(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid', '2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)-, (E)-', '118409-56-6', '(2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid', '2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)- (9CI)', 'ag30', 'alpha-Cyano-(3,4-dihydroxy)cinnamic acid', 'Tyrophostin AG 30', 'alpha-Cyano-3,4-dihydroxycinnamic acid', 'Tyrphostin AG30(AG30)', 'CHEMBL73820', 'BDBM4352', 'AMY25959', 'XEA52079', 'HSCI1_000132', 'MFCD09739079', 'AKOS000146224', 'benzylidenemalononitrile (BMN) deriv. 36', 'BS-15011', 'HY-118532', 'CS-0066283', 'D70090', '(E)-2-cyano-3-(3,4-dihydroxyphenyl)acrylicacid', 'J-004814', '2-propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)-, (2E)-', 'Tyrphostin AG-30', 'Tyrphostin AG-43', '122520-79-0', 'Tyrphostin AG30', '122520-79-0']	205.037508	0.10985	negative	mcebio	pluskal_mce_1D1_H1_id
ABXIUYMKZDZUDC-UHFFFAOYSA-N	ABXIUYMKZDZUDC	Cc1cc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)cnc1	Cc1cc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)cnc1	1227634-69-6	['1227634-69-6', 'GNF351', 'n-(2-(1h-indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine', 'N-[2-(1H-indol-3-yl)ethyl]-2-(5-methylpyridin-3-yl)-9-propan-2-ylpurin-6-amine', 'N-[2-(1H-indol-3-yl)ethyl]-2-(5-methylpyridin-3-yl)-9-(propan-2-yl)-9H-purin-6-amine', 'SCHEMBL2358460', 'BCP28136', 'MFCD23726597', 'NSC835774', 's6926', 'AKOS027422773', 'NSC-835774', 'N-[2-(3-Indolyl)ethyl]-9-isopropyl-2-(5-methyl-3-pyridinyl)-9H-purin-6-amine', 'AM806737', 'SY251194', 'HY-102023', 'CS-0022634', 'G14227', 'A929754', 'Z3215736261', 'N-[2-(1H-indol-3-yl)ethyl]-9-isopropyl-2-(5-methylpyridin-3-yl)purin-6-amine', '9H-Purin-6-amine, N-[2-(1H-indol-3-yl)ethyl]-9-(1-methylethyl)-2-(5-methyl-3-pyridinyl)-', '1227634-69-6', 'GNF351', '1227634-69-6']	411.217144	3.186630000000002	positive	mcebio	pluskal_mce_1D1_H1_id
HNAJDMYOTDNOBK-UHFFFAOYSA-N	HNAJDMYOTDNOBK	CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1	CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1	XL041	"['XL041', '1256918-39-4', 'BMS-852927', 'H9649L8MZN', 'XL-041', 'EXEL-04541041', 'UNII-H9649L8MZN', 'CHEMBL3945199', '2-[2-[2-[2,6-Bis(Chloranyl)phenyl]propan-2-Yl]-1-[2-Fluoranyl-4-[3-Fluoranyl-4-(Hydroxymethyl)-5-Methylsulfonyl-Phenyl]phenyl]imidazol-4-Yl]propan-2-Ol', '2-(2-(1-(2,6-Dichlorophenyl)-1-methyl-ethyl)-1-(2-fluoro-4-(3-fluoro-4-(hydroxymethyl)-5-methylsulfonyl-phenyl)phenyl)imidazol-4-yl)propan-2-ol', '2-[2-[2-(2,6-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol', ""1H-Imidazole-4-methanol, 2-(1-(2,6-dichlorophenyl)-1-methylethyl)-1-(3,3'-difluoro-4'-(hydroxymethyl)-5'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)-alpha,alpha-dimethyl-"", 'SCHEMBL779963', 'HNAJDMYOTDNOBK-UHFFFAOYSA-N', 'phenyl]imidazol-4-yl]propan-2-ol', 'BCP23542', 'EX-A5105', 'BDBM50204072', 'AKOS040741389', 'CS-7926', 'MS-30688', 'HY-101973', 'BMS 852927; BMS852927; XL041; XL-041; XL 041', ""1H-IMIDAZOLE-4-METHANOL, 2-(1-(2,6-DICHLOROPHENYL)-1-METHYLETHYL)-1-(3,3'-DIFLUORO-4'-(HYDROXYMETHYL)-5'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)-.ALPHA.,.ALPHA.-DIMETHYL-"", ""2-(2-(1-(2,6-dichlorophenyl)-1-methylethyl)-1-(3,3'-difluoro-4'-(hydroxymethyl)-5'-(methylsulfonyl)-4-biphenylyl)-1H-imidazol-4-yl)-2-propanol"", ""2-(2-(2-(2,6-dichlorophenyl)propan-2-yl)-1-(3,3'-difluoro-4'-(hydroxymethyl)-5'-(methylsulfonyl)biphenyl-4-yl)-1H-imidazol-4-yl)propan-2-ol"", '2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl]', '6OX', 'XL041', 'XL041', '1256918-39-4']"	608.11149	5.676520000000005	both	mcebio	pluskal_mce_1D1_H1_id
HNQSZPBGDAJIJO-UHFFFAOYSA-N	HNQSZPBGDAJIJO	CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21	CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21	Bamaquimast	['Bamaquimast', '135779-82-7', 'Bamaquimast [INN]', '2(1H)-Quinoxalinone,3-[3-[[(methylamino)carbonyl]oxy]propyl]-1-propyl-', '5MZ70CT96H', '3-Hydroxypropyl-1-propyl-2(1H)-quinoxalinone methylcarbamate', 'F 10126; L 0042', '3-(3-OXO-4-PROPYL-QUINOXALIN-2-YL)PROPYL N-METHYLCARBAMATE', '3-(3-Hydroxypropyl)-1-propyl-2(1H)-quinoxalinone methylcarbamate (ester)', 'UNII-5MZ70CT96H', '3-(3-oxo-4-propylquinoxalin-2-yl)propyl N-methylcarbamate', 'SCHEMBL2109185', 'CHEMBL2105906', 'DTXSID30159515', 'BCP25517', 'AKOS032947355', 'CS-6335', 'DA-11479', 'MS-24383', 'f-10126', 'HY-101427', 'NS00121994', 'N17033', 'Q27262581', '3-(3-oxo-4-propyl-3,4-dihydroquinoxalin-2-yl)propyl N-methylcarbamate', '3-[3-[[(Methylamino)Carbonyl]Oxy]Propyl]-1-Propyl-2(1H)-Quinoxalinone', 'FT-0711099', 'L 0042', 'F 10126', 'Bamaquimast', 'Bamaquimast', '135779-82-7']	303.158292	2.5118600000000004	positive	mcebio	pluskal_mce_1D1_H1_id
WCEHIDWONYOKOJ-UHFFFAOYSA-N	WCEHIDWONYOKOJ	O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1	O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1	CDK9-PROTAC	['CDK9-PROTAC', 'PROTAC CDK9 Degrader-1', '2118356-96-8', 'N-(5-Cyclobutyl-1H-pyrazol-3-yl)-2-(4-((5-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)pentyl)oxy)phenyl)acetamide', 'N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentoxy]phenyl]acetamide', 'CHEMBL4519788', 'SCHEMBL21691024', 'EX-A8716', 'AKOS037653368', 'HY-103628', 'CS-0028478', 'G16199', 'EN300-22891599', 'N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-{4-[(5-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}pentyl)oxy]phenyl}acetamide', 'N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-{4-[(5-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy}pentyl)oxy]phenyl}acetamide', 'CDK9-PROTAC', 'PROTAC CDK9 Degrader-1', '2118356-96-8']	613.253648	2.3634299999999984	both	mcebio	pluskal_mce_1D1_H1_id
RXIUEIPPLAFSDF-CYBMUJFWSA-N	RXIUEIPPLAFSDF	CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1	CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1	Navarixin	['Navarixin', '473727-83-2', 'SCH-527123', 'Sch527123', '(R)-2-Hydroxy-N,N-dimethyl-3-((2-((1-(5-methylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)benzamide', 'SCH 527123', 'CHEMBL216981', '(R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)benzamide', '2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide', 'SCHEMBL184744', 'GTPL8497', 'EX-A4879', 'YTA72783', 'BDBM50200880', 's8506', 'CXCR2 Antagonist IV, Sch527123', 'AKOS016003539', 'AT10795', 'CS-0609', 'NCGC00390675-01', 'AC-33600', 'BS-17324', 'HY-10198', 'A917603', 'Q27087854', 'SCH 527123,CAS:473727-83-2', '2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxo-1-cyclobutenyl]amino]benzamide', '2-hydroxy-N,N-dimethyl-3-{2-[[(R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobut-1-enylamino}benzamide', 'SCH 527123; MK-7123', 'Navarixin', 'Navarixin', '473727-83-2']	397.163771	2.9296300000000013	negative	mcebio	pluskal_mce_1D1_H1_id
TYXIVBJQPBWBHO-QCDXTXTGSA-N	TYXIVBJQPBWBHO	N#CC(=Cc1cc(Cl)cc(Cl)c1)c1cnccc1	N#C/C(=C/c1cc(Cl)cc(Cl)c1)c1cnccc1	136831-49-7	"['136831-49-7', 'rg14620', 'Tyrphostin RG 14620', 'Tyrphostin RG14620', '(E)-3-(3,5-dichlorophenyl)-2-pyridin-3-ylprop-2-enenitrile', 'ZZL6FH3XRC', 'RPR-100619', '138989-56-7', 'RG 14620', '(E)-3-(3,5-dichlorophenyl)-2-(pyridin-3-yl)acrylonitrile', 'RG-14620, (E)-', 'TyrphostinRG14620', 'UNII-ZZL6FH3XRC', 'SCHEMBL7531602', '(2E)-3-(3,5-DICHLOROPHENYL)-2-(PYRIDIN-3-YL)PROP-2-ENENITRILE', 'CHEBI:92393', ""2-(3',5'-Dichlorophenyl)-1-(3''-pyridinyl)acrylonitrile"", 'BCP20770', 'MFCD00236445', 's6523', 'Tyrphostin RG 14620, >=98%', 'AKOS037515517', 'AKOS037645108', 'CS-6334', 'AS-57195', 'HY-101426', 'N17031', 'J-006920', '3-(3,5-Dichlorophenyl)-2-(pyridin-3-yl)acrylonitrile', 'RG14620; RG-14620; TYRPHOSTIN RG 14620', '3-(3,5-dichlorophenyl)-2-(pyridin-3-yl)prop-2-enenitrile', '3-Pyridineacetonitrile,a-[(3,5-dichlorophenyl)methylene]-', '3-Pyridineacetonitrile, alpha-((3,5-dichlorophenyl)methylene)-, (E)-', '3-PYRIDINEACETONITRILE, .ALPHA.-((3,5-DICHLOROPHENYL)METHYLENE)-, (E)-', '136831-49-7', 'RG14620', '136831-49-7']"	274.006454	4.343160000000003	positive	mcebio	pluskal_mce_1D1_H2_id
WIKGAEMMNQTUGL-JTQLQIEISA-N	WIKGAEMMNQTUGL	CN1C(=O)NC(Cc2c[nH]c3c2cccc3Cl)C1=O	CN1C(=O)N[C@@H](Cc2c[nH]c3c2cccc3Cl)C1=O	Necrostatin 2 S enantiomer	['Necrostatin 2 S enantiomer', '852391-20-9', 'Necrostatin 2 (S enantiomer)', 'Necrostatin 2 S-Enantiomer', '(5S)-5-[(7-CHLORO-1H-INDOL-3-YL)METHYL]-3-METHYLIMIDAZOLIDINE-2,4-DIONE', '(S)-5-((7-chloro-1H-indol-3-yl)methyl)-3-methylimidazolidine-2,4-dione', 'SCHEMBL859928', 'CHEMBL365607', 'CJB39120', 'HY-14622B', 'AKOS030526930', 'CS-1665', '2,4-Imidazolidinedione, 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-, (5S)-', 'NCGC00390744-01', 'MS-23944', 'F84976', 'A917559', 'Necrostatin 2 S enantiomer', 'Necrostatin 2 (S enantiomer)', '852391-20-9']	277.061804	1.43087	negative	mcebio	pluskal_mce_1D1_H2_id
KASDHRXLYQOAKZ-XDSKOBMDSA-N	KASDHRXLYQOAKZ	CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Cl)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC	CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	Pimecrolimus	['Pimecrolimus', 'Elidel', '137071-32-0', 'SDZ-ASM 981', 'SDZ-ASM-981', '33-epi-Chloro-33-desoxyascomycin', 'SDZ ASM 981', 'ASM 981', 'UNII-7KYV510875', '(-)-PIMECROLIMUS', '7KYV510875', 'PIMECROLIMUS (MART.)', 'PIMECROLIMUS [MART.]', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-(2-(4-chloro-3-methoxycyclohexyl)-1-methylethenyl)-8-ethyl-, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S-(3R*(E(1S*,3S*,4R*)),4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*))-', 'Elidel (TN)', 'Pimecrolimus [USAN:INN:BAN]', '1000802-56-1', 'DTXCID0026674', 'Pimecrolimusum', 'Pimecrolimus (JAN/USAN/INN)', 'ASM-981', 'ASM-998', 'NCGC00167506-01', 'Pimecrolimus (Elidel)', 'PIMECROLIMUS [MI]', 'PIMECROLIMUS [INN]', 'PIMECROLIMUS [JAN]', 'PIMECROLIMUS [USAN]', 'PIMECROLIMUS [VANDF]', 'PIMECROLIMUS [WHO-DD]', 'SCHEMBL438880', 'SDZ ASM-981', 'GTPL6783', 'SCHEMBL3000675', 'CHEMBL1200686', 'D11AX15', 'Pimecrolimus, >=97% (HPLC)', 'CHEBI:135888', 'PIMECROLIMUS [ORANGE BOOK]', 'EX-A2138', 'BDBM50248356', 's5004', 'AKOS015895946', 'CCG-270502', 'DB00337', 'NCGC00167506-04', 'HY-13723', 'D05480', 'AB01566841_01', 'Q417489', 'Q-201579', 'BRD-K92107055-001-01-9', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-((1E)-2-((1R,3R,4S)-4-Chloro-3-methoxycyclohexyl)-1-methylvinyl)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo(22.3.1.04,9)octacos-18-ene-2,3,10,16-tetrone', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0?,?]octacos-18-ene-2,3,10,16-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-3-((E)-2-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)-1-methylvinyl)-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,26,26a-hexadecahydro-5,19-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,17,20,21(4H,23H)-tetrone', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-((1E)-2-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)-1-methylethenyl)-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-((1E)-2-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)-1-methylethenyl)-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-,(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', '33-Epichloro-33-desoxyascomycin', 'MFCD00901792', 'Pimecrolimus', 'Pimecrolimus', '137071-32-0']	809.44809	5.719400000000007	both	mcebio	pluskal_mce_1D1_H2_id
QBKSWRVVCFFDOT-UHFFFAOYSA-N	QBKSWRVVCFFDOT	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	gossypol	"['gossypol', '303-45-7', '90141-22-3', '(-)-Gossypol', 'Pogosin', '(+)-Gossypol', 'Tash 1', '(R)-Gossypol', '(R)-(-)-Gossypol', 'No Fertil', '20300-26-9', 'AT 101', '(+/-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'BL 193', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", 'AT101', 'NSC 56817', 'Gossypol, (R)-', 'Gossypol, (S)-', 'NSC56817', 'NSC-56817', 'XNA7DR63CQ', 'NSC-624336', 'BRN 1917878', '8DY2X8LXW4', 'CHEMBL51483', 'KAV15B369O', 'DTXSID5023110', '303-45-7 (free)', ""2,2'-bi[8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene]"", ""2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", 'BL-193', 'MFCD00017352', 'NSC624336', 'NSC-726190', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-, (+)-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde', 'NCGC00016423-03', 'CAS-303-45-7', 'racemic-Gossypol', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde,1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", '4-08-00-03754 (Beilstein Handbook Reference)', 'DTXCID803110', '(+-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'Gossypol Sodium Salt', 'CCRIS 2689', 'Gissypol, (R)-', 'NSC-19048', 'Sodium Salt, Gossypol', '(S)-(+)-Gossypol', 'Gossypol, (+)-Isomer', 'Gossypol, (-)-Isomer', 'SR-01000597521', 'C30H30O8', 'Gossypol Dipotassium Salt', 'UNII-XNA7DR63CQ', 'Gossypol, (+-)-Isomer', 'Dipotassium Salt, Gossypol', 'UNII-8DY2X8LXW4', 'NSC 624336', 'ssypol', 'UNII-KAV15B369O', 'Thespesin', 'AI3-22957', 'HSDB 7872', 'Gossypol, 4', '(S)-Gossypol', 'GO3', 'Prestwick_1031', 'R-(-)-gossypol', 'Pogosin; AT101', 'Spectrum_000359', 'Spectrum_001521', 'Tocris-1964', 'ST065835', 'SpecPlus_000602', 'GOSSYPOL [MI]', 'GOSSYPOL [VANDF]', 'GOSSYPOL, R-', '1189561-66-7', 'Prestwick0_000677', 'Prestwick1_000677', 'Prestwick2_000677', 'Prestwick3_000677', 'Spectrum2_001472', 'Spectrum2_001624', 'Spectrum3_001102', 'Spectrum3_001516', 'Spectrum4_000846', 'Spectrum4_001931', 'Spectrum5_000693', 'Spectrum5_001035', ""8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", 'GOSSYPOL [MART.]', 'Gossypol from cotton seeds', 'UPCMLD-DP103', 'NCIMech_000271', 'cid_3503', 'SCHEMBL3939', 'BSPBio_000773', 'BSPBio_002804', 'BSPBio_003191', 'GOSSYPOL, (+)-', 'KBioGR_001451', 'KBioGR_002303', 'KBioSS_000839', 'KBioSS_002001', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (-)-"", 'MLS000028490', 'DivK1c_000173', 'DivK1c_006698', 'GOSSYPOL R-FORM [MI]', 'GOSSYPOL S-FORM [MI]', 'SPECTRUM1504019', 'SPBio_001423', 'SPBio_001687', 'SPBio_002694', 'BPBio1_000851', 'cid_227456', 'GTPL4204', 'UPCMLD-DP103:001', 'UPCMLD-DP103:002', 'BDBM23223', 'BDBM46555', 'KBio1_000173', 'KBio1_001642', 'KBio2_000839', 'KBio2_002001', 'KBio2_003407', 'KBio2_004569', 'KBio2_005975', 'KBio2_007137', 'KBio3_002024', 'KBio3_002691', 'EX-A068', 'NINDS_000173', 'QBKSWRVVCFFDOT-UHFFFAOYSA-N', 'HMS1570G15', 'HMS2097G15', 'HMS3262J15', 'HMS3268O22', 'HMS3413L10', 'HMS3651C18', 'HMS3677L10', 'HMS3868F13', '(+/-)-Gossypol from cotton seeds', 'BCP03607', 'Tox21_110434', 'Tox21_500847', 'CCG-35400', 'HB0304', 'NSC726190', 'NSC728875', 's6852', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahyd"", 'AKOS002140475', 'Tox21_110434_1', 'AT25344', 'BCP9000332', 'CS-0966', 'DB13044', 'LMPR0103330002', 'LP00847', 'NSC 726190', 'NSC-728875', 'SB17342', 'SDCCGSBI-0051726.P004', 'IDI1_000173', 'SMP2_000170', 'NCGC00016423-01', 'NCGC00016423-02', 'NCGC00016423-04', 'NCGC00016423-05', 'NCGC00016423-06', 'NCGC00016423-07', 'NCGC00016423-08', 'NCGC00016423-09', 'NCGC00016423-10', 'NCGC00016423-12', 'NCGC00016423-14', 'NCGC00016423-15', 'NCGC00016423-17', 'NCGC00016423-34', 'NCGC00025331-01', 'NCGC00025331-02', 'NCGC00025331-03', 'NCGC00025331-04', 'NCGC00025331-06', 'NCGC00025331-07', 'NCGC00261532-01', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-2,3,8-trihy droxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'AC-20251', 'AC-30274', 'AC-34521', 'AS-55885', 'BP-25397', 'HY-13407', 'HY-15464', 'NCI60_001588', 'NCI60_004391', 'SMR000058386', 'BCP0726000183', 'AB00052921', 'FT-0631917', 'NS00069172', 'SW197103-2', 'C07667', 'A820340', 'Q411882', 'J-017920', 'SR-01000597521-1', 'SR-01000597521-5', 'SR-01000597521-6', '(+/-)-Gossypol from cotton seeds, >=95% (HPLC)', 'BRD-K19295594-001-06-9', 'BRD-K19295594-001-10-1', 'BRD-K19295594-015-02-8', '( inverted exclamation markA)-GOSSYPOL FROM COTTON SEEDS', ""8-Formyl-1,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", ""(+/-)-2,2'-bis(8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene)"", ""(-)-2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", ""(2,8'-dicarboxaldehyde, 1,1',6,6'7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(R)-2,2'-BIS(8-FORMYL-1,6,7-TRIHYDROXY-5-ISOPROPYL-3-METHYLNAPHTHALENE)"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(+)1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (2S)-"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (S)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'- hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1- methylethyl)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", '7-(8-Formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl))-2,3,8-trihydroxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'ethanoic acid;7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde', 'ALBB-033351', 'STK063457', 'DB-047766', 'A15004', ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6'-Tetrahydroxy-3,3'-dimethyl-5,5'-diisopropyl-8,8'-bis(hydroxymethylene)-2,2'-binaphthalene-7,7'(8H,8'H)-dione"", 'gossypol', 'Gossypol', '303-45-7']"	518.194068	2.04266	missing	mcebio	pluskal_mce_1D1_H2_id
CDMGBJANTYXAIV-UHFFFAOYSA-N	CDMGBJANTYXAIV	C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	152121-47-6	['152121-47-6', 'SB 203580', 'SB-203580', 'SB203580', '4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole', 'Adezmapimod', '4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine', '4-(4-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-5-yl)pyridine', 'RWJ 64809', 'C21H16FN3OS', 'CHEBI:90705', '4-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-5-(4-pyridyl)-1H-imidazole', '4-(5-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-4-yl)pyridine', 'CHEMBL10', 'OU13V1EYWQ', '4-(4-(4-Fluorophenyl)-2-(4-(methylsulfinyl)-phenyl)-1H-imidazol-5-yl)pyridine', 'PB 203580', 'MFCD00922198', '4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-1H-imidazol-5-yl]pyridine', '4-[5-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-3H-imidazol-4-yl]pyridine', '4-{4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl}pyridine', 'UNII-OU13V1EYWQ', '4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)1H-imidazole', 'SR-01000597367', '1pme', '4-[5-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-4-yl]pyridine', 'PYRIDINE, 4-(4-(4-FLUOROPHENYL)-2-(4-(METHYLSULFINYL)PHENYL)-1H-IMIDAZOL-5-YL)-', 'Pyridine, 4-[4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl]-', 'Kinome_2521', 'Tocris-1202', 'Tocris-1402', 'ADEZMAPIMOD [INN]', 'Pyridine, 4-(5-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-4-yl)-', 'CBiol_001970', 'SCHEMBL95208', 'BSPBio_001104', 'MLS006010840', 'cid_176155', 'GTPL5269', 'DTXSID2040577', 'BDBM13336', 'EX-A134', 'CDMGBJANTYXAIV-UHFFFAOYSA-N', 'BCPP000074', 'BDBM192501', 'Bio1_000256', 'Bio1_000745', 'Bio1_001234', 'BIRB203580', 'HMS1792H05', 'HMS1990H05', 'HMS3229O04', 'HMS3244I15', 'HMS3244I16', 'HMS3244J15', 'HMS3267B07', 'HMS3295M11', 'HMS3403H05', 'HMS3412M17', 'HMS3654M15', 'HMS3676M17', 'BCP01763', 'BIRB-203580', 'RWJ64809', 'BDBM50045333', 'HB1302', 'NSC755772', 'RWJ-64809', 's1076', '4-[5-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-3H-imidazol-4-yl]pyridine', 'AKOS005145971', 'AKOS015994568', 'AM81234', 'CCG-206878', 'CS-0140', 'ES-0013', 'NSC-755772', 'SB16633', 'NCGC00025035-01', 'NCGC00025035-02', 'NCGC00025035-03', 'NCGC00025035-04', 'NCGC00025035-05', 'NCGC00381704-12', 'AC-32046', 'HY-10256', 'PB203580', 'SMR004701767', 'DB-026130', 'PB-203580', 'F0864', 'SB 2035850', 'SW218141-2', 'A15256', 'F17411', 'K00038', 'SB 203580, solid, >=98% (HPLC)', 'SB 203580 & Z-100', 'J-008891', 'J-513573', 'Q7389023', 'SR-01000597367-1', 'BRD-A37704979-001-02-4', 'BRD-A37704979-003-01-2', 'SB203580,RWJ 64809,PB 203580', 'SB 203580 - CAS 152121-47-6', 'US9187470, 104 (SB203580)', '4-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-5-(4-pyridyl)-1H-imidazole;SB-203580', '4-{4-(4-fluorophenyl)-2-[4-(methanesulfinyl)phenyl]-1H-imidazol-5-yl}pyridine', 'Pyridine, 4-[5-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-yl]-', 'Pyridine, 4-[5-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-yl]- & Z-100', 'RAC-4-(5-(4-FLUOROPHENYL)-2-(4-((R)- METHANESULFINYL)PHENYL)-1H-IMIDAZOL-4-YL)PYRIDINE', '4-[5-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl]pyridine', 'FT-0674525', '4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE', 'EC-000.2318', '152121-47-6', 'SB 203580', '152121-47-6']	377.099811	3.434130000000001	both	mcebio	pluskal_mce_1D1_H2_id
KUVIULQEHSCUHY-XYWKZLDCSA-N	KUVIULQEHSCUHY	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C	CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	BECLOMETHASONE DIPROPIONATE	['BECLOMETHASONE DIPROPIONATE', 'Beclometasone dipropionate', '5534-09-8', 'Beclovent', 'Beconase', 'Vancenase', 'Sanasthmax', 'Becloforte', 'Sanasthmyl', 'Aerobec', 'Beclomet', 'Becotide', 'Entyderma', 'Korbutone', 'Propaderm', 'Vanceril', 'Becloturmant', 'Beclacin', 'Beclazone', 'Beclorhinol', 'Respocort', 'Ventolair', 'Aldecin', 'Viarox', 'Qvar', 'Propaderm Forte', 'Rino-clenil', 'Inalone R', 'Clenil-A', 'Alanase', 'Aldecina', 'Aldecine', 'Atomase', 'Beclate', 'Becodisks', 'Benconase', 'QNASL', 'Rhinosol', 'Turbinal', 'Clenil', 'Spir', 'Beclocort Nasel', 'Beclomet Nasal', 'Rhino Clenil', 'Inalone O', 'Beclometasone 17,21-dipropionate', 'SCH 18020W', 'Belchlorhinol', 'Qvar 80', 'Sanasthymyl', 'Anceron', 'Becloval', 'Beconasol', 'Inalone', 'Menaderm', 'Viarex', 'orBec', 'Vanceril Double Strength', 'Beclazone 250', 'QVAR 40', 'NASOBEC', 'ORBESHIELD', 'TOPSTER', 'CHEBI:3002', 'CLENIL A', 'SCH 8020W', 'SGX-201', 'SGX-202', 'SGX-203', 'SCH-18020W', 'Beclometasone dipropionato', 'EINECS 226-886-0', 'KW-053', '5B307S63B2', 'NSC-755901', 'MLS002154034', '(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione', 'DTXSID3048730', 'UNII-5B307S63B2', '9-Chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', '9-Chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', 'NSC 755901', 'Vancenase AQ', 'BECLOMETASONE DIPROPIONATE ANHYDROUS', 'BECLOMETASONE DIPROPIONATE, ANHYDROUS', 'BETAMETHASONE DIPROPIONATE IMPURITY E', 'Pregna-1,4-diene-3,20-dione, 9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11.beta.,16.beta.)-', 'TRIMBOW COMPONENT BECLOMETHASONE DIPROPIONATE', 'Beclomethasone dipropionate (USAN:USP)', 'Beclomethasone dipropionate [USAN:USP]', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(propionyloxy)acetyl]-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate', '9-chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate', 'BECLOMETHASONE DIPROPIONATE (USP-RS)', 'BECLOMETHASONE DIPROPIONATE [USP-RS]', 'BECLOMETASONE DIPROPIONATE (EP MONOGRAPH)', 'BECLOMETASONE DIPROPIONATE [EP MONOGRAPH]', 'BECLOMETHASONE DIPROPIONATE (USP IMPURITY)', 'BECLOMETHASONE DIPROPIONATE (USP MONOGRAPH)', 'BECLOMETHASONE DIPROPIONATE [USP IMPURITY]', 'BECLOMETHASONE DIPROPIONATE [USP MONOGRAPH]', 'Dipropionate, Beclomethasone', 'BECLOMETASONE DIPROPIONATE, ANHYDROUS (EP IMPURITY)', 'BECLOMETASONE DIPROPIONATE, ANHYDROUS [EP IMPURITY]', 'MFCD00135613', 'Beclovent (TN)', 'NCGC00094596-03', 'Beclomethasone dipropionate [USAN]', 'Vanceril (TN)', 'Prestwick_990', 'Qnasl (TN)', 'QVAR REDIHALER', 'Prestwick0_000855', 'Prestwick1_000855', 'Prestwick2_000855', 'Prestwick3_000855', 'beclomethasone-dipropionate', 'SCHEMBL6890', 'BSPBio_000869', 'SPBio_002790', 'Beclomethasone Dipropionate HFA', 'BPBio1_000957', 'GTPL5894', 'CHEMBL1200500', 'DTXCID6028656', 'BECLOMETHAZONE DIPROPIONATE', 'Beclomethasone dipropionate (USP)', 'HMS1570L11', 'HMS2097L11', 'HMS2235O23', 'HMS3259H03', 'HMS3714L11', 'Beclometasone dipropionate (JP17)', '9-Chloro-11.beta.,17,21-trihydroxy-16.beta.-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', 'beclomethasone dipropionate anhydrous', 'Tox21_113168', 'HY-13571A', 's3078', 'AKOS015951275', 'AC-2159', 'CCG-220855', 'CS-1503', 'DB00394', 'NC00610', 'BECLOMETASONE DIPROPIONATE [JAN]', 'BECLOMETHASONE DIPROPIONATE [MI]', 'NCGC00179392-01', '[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate', 'CPD001233361', 'Pregna-1,4-diene-3,20-dione, 9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11beta,16beta)-', 'Pregna-1,4-diene-3,20-dione, 9-chloro-16-beta-methyl-11-beta,17,21-trihydroxy-, 17,21-dipropionate', 'SMR001233361', 'BECLOMETASONE DIPROPIONATE [WHO-DD]', 'BECLOMETASONE DIPROPIONATE [WHO-IP]', 'BECLOMETHASONE 17,21-DIPROPIONATE', 'BECLOMETHASONE DIPROPIONATE [VANDF]', 'CAS-5534-09-8', 'BECLOMETHASONE 17,21-DIPROPRIONATE', 'B4464', 'NS00000089', 'C07813', 'D00689', 'D89082', 'BECLOMETASONI DIPROPIONAS [WHO-IP LATIN]', 'BECLOMETHASONE DIPROPIONATE [ORANGE BOOK]', 'EN300-7480875', 'Q421475', 'BRD-K97810537-001-03-7', 'BRD-K97810537-001-13-6', 'Beclomethasone dipropionate, analytical standard, for drug analysis', 'Beclometasone (beclomethasone) dipropionate, British Pharmacopoeia (BP) Assay Standard', 'Beclomethasone dipropionate, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Beclomethasone Dipropionate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Beclomethasone dipropionate, United States Pharmacopeia (USP) Reference Standard', '(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate', '[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate', '2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate', '2-[(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1-(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl propanoate', '9alpha-chloro-16beta-methyl-3,20-dioxo-1,4-pregnadiene-11beta,17,21-triol 17,21-dipropionate', 'Beclometasone dipropionate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Beclometasone dipropionate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Beconase AQ', 'Propionic acid beclomethasone', 'BECLOMETHASONE DIPROPIONATE', 'Beclometasone dipropionate', '5534-09-8']	520.222781	4.086800000000004	both	mcebio	pluskal_mce_1D1_H2_id
RGXYYAZGELLKDA-UHFFFAOYSA-N	RGXYYAZGELLKDA	O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12	O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12	NBDHEX	['NBDHEX', '787634-60-0', '6-[(7-Nitro-2,1,3-Benzoxadiazol-4-Yl)sulfanyl]hexan-1-Ol', 'CHEMBL1234570', '6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol', '6-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)thio)hexan-1-ol', '3gus', 'n11', '3ie3', 'SCHEMBL761344', 'TQP1017', 'RGXYYAZGELLKDA-UHFFFAOYSA-N', 'BDBM50038325', 'AKOS040733830', 'MS-24264', 'HY-135318', 'CS-0111351', 'G17276', 'Q27463644', '6-(7-nitrobenzo[c][1,2,5] oxadiazol-4-ylthio)hexan-1-ol', 'NBDHEX', 'NBDHEX', '787634-60-0']	297.078327	1.85876	negative	mcebio	pluskal_mce_1D1_H2_id
FZLKVWWPFOLPKF-UHFFFAOYSA-N	FZLKVWWPFOLPKF	O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c2cccc3Br)CC1	O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c2cccc3Br)CC1	2304947-71-3	['2304947-71-3', 'TH5487', 'TH 5487', '4-(4-bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-N-(4-iodophenyl)piperidine-1-carboxamide', '4-(4-Bromo-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-N-(4-iodophenyl)-1-piperidinecarboxamide', 'TH-5487', '4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide', '4-(4-bromo-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-(4-iodophenyl)piperidine-1-carboxamide', '4-(4-Bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)- N-(4-iodophenyl)piperidine-1-carboxamide', 'K8Q', 'SCHEMBL22869678', 'GTPL10184', 'BCP33761', 'EX-A3491', 's8913', 'AKOS040759309', '4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-iodophenyl)piperidine-1-carboxamide', 'AC-36429', 'BT168024', 'MS-29972', 'TH 5487; TH 5487', 'HY-125276', 'CS-0090198', 'G16533', '4-(4-Bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-', '4-(4-bromo-2-oxo-3H-1,3-benzodiazol-1-yl)-N-(4-iodophenyl)piperidine-1-carboxamide', '2304947-71-3', 'TH5487', '2304947-71-3']	539.965786	4.6565600000000025	both	mcebio	pluskal_mce_1D1_H2_id
FFPXPXOAFQCNBS-MRVPVSSYSA-N	FFPXPXOAFQCNBS	CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F	C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F	BAY 73-6691	['BAY 73-6691', '794568-92-6', 'BAY-73-6691', 'UNII-80ZTV3INTW', '80ZTV3INTW', '(R)-Bay-73-6691', '4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1-(2-chlorophenyl)-1,5-dihydro-6-((2R)-3,3,3-trifluoro-2-methylpropyl)-', '1-(2-Chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-one', '1-(2-Chlorophenyl)-6-[(2r)-3,3,3-Trifluoro-2-Methylpropyl]-1,7-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One', 'WDJDFFUFZOPSJA-MRVPVSSYSA-N', 'SCHEMBL534220', 'DTXSID501028165', 'BCP20762', 'MFCD08705319', 'AKOS040732551', 'NCGC00165747-01', 'MS-25592', 'HY-104028', 'CS-0025654', 'G13525', 'BAY 73-6691, >=98% (HPLC), powder', '1-(2-Chlorophenyl)-1,5-dihydro-6-((2R)-3,3,3-trifluoro-2-methylpropyl)-4H-pyrazolo(3,4-d)pyrimidin-4-one', '1-(2-CHLOROPHENYL)-6-[(2R)-3,3,3-TRIFLUORO-2-METHYLPROPYL]-5H-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE', 'J3.550.487G', '(R)-BAY 73-6691', 'BAY 73-6691', 'BAY 73-6691', '794568-92-6']	356.065173	3.7298500000000017	both	mcebio	pluskal_mce_1D1_H2_id
CONYTTFKIUJZOF-UHFFFAOYSA-N	CONYTTFKIUJZOF	CCCCCC1CC1CC1CC1CCCCCCCC(=O)O	CCCCCC1CC1CC1CC1CCCCCCCC(=O)O	DCP-LA	['DCP-LA', '28399-31-7', 'FR 236924', '8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanoic Acid', '2-[(2-pentylcyclopropyl)methyl]cyclopropaneoctanoic acid', '8-(2-((2-Pentylcyclopropyl)methyl)cyclopropyl)octanoic acid', 'FR236924', 'CHEMBL8690', 'SCHEMBL321064', 'DTXSID10432656', 'CONYTTFKIUJZOF-UHFFFAOYSA-N', 'AKOS024457420', 'FR 236924 (Mixture of Diastereomers)', 'NCGC00387080-02', 'MS-24478', 'FR-236924', 'HY-108599', 'CS-0029279', 'F82161', 'J-017057', '8-(2-((2-Pentylcyclopropyl)methyl)cyclopropyl)octanoicacid', '8-(2-((2-pentylcyclopropan-1-yl)methyl)cyclopropyl)octanoic acid', 'DCP-LA', 'DCP-LA', '28399-31-7']	308.27153	6.044300000000006	missing	mcebio	pluskal_mce_1D1_H2_id
VFGPQYYCEGAFLY-UWXQCODUSA-N	VFGPQYYCEGAFLY	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)NCCCCCCCCCCNC(=O)CC1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1	MS645	"['MS645', '2250091-96-2', ""N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}"", '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[10-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]decyl]acetamide', ""N,N'-(Decane-1,10-diyl)bis(2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide)"", 'AKOS040733784', 'MS-31749', 'HY-125232', 'CS-0090047', 'G16863', 'CF6', 'MS645', 'MS645', '2250091-96-2']"	936.324968	9.70958	both	mcebio	pluskal_mce_1D1_H3_id
HHCBMISMPSAZBF-UHFFFAOYSA-N	HHCBMISMPSAZBF	CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1	CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1	LY3009120	"['LY3009120', '1454682-72-4', 'LY-3009120', 'DP-4978', 'LY 3009120', '1GDT36RARO', '1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea', 'DP 4978', 'CHEMBL3577124', '1-(3,3-dimethylbutyl)-3-(2-fluoro-4-methyl-5-(7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl)phenyl)urea', '1-(3,3-Dimethylbutyl)-3-{2-Fluoro-4-Methyl-5-[7-Methyl-2-(Methylamino)pyrido[2,3-D]pyrimidin-6-Yl]phenyl}urea', ""Urea, N-(3,3-dimethylbutyl)-N'-(2-fluoro-4-methyl-5-(7-methyl-2-(methylamino)pyrido(2,3-d)pyrimidin-6-yl)phenyl)-"", ""Urea, N-(3,3-dimethylbutyl)-N'-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-"", '1-(3,3-Dimethylbutyl)-3-(2-fluoro-4-methyl-5-(7-methyl-2-(methylamino)pyrido(2,3-d)pyrimidin-6-yl)phenyl)urea', '3-(3,3-DIMETHYLBUTYL)-1-{2-FLUORO-4-METHYL-5-[7-METHYL-2-(METHYLAMINO)PYRIDO[2,3-D]PYRIMIDIN-6-YL]PHENYL}UREA', 'UNII-1GDT36RARO', '4Z5', 'GTPL8943', 'Pan-raf inhibitor ly3009120', 'SCHEMBL15241297', 'CHEBI:167662', 'BCP23869', 'EX-A1638', 'BDBM50096279', 'DP4978', 'NSC781761', 'NSC801010', 's7842', 'AKOS025396178', 'CCG-268937', 'NSC-781761', 'NSC-801010', 'SB16924', 'NCGC00481604-01', 'AC-30240', 'AS-74984', 'HY-12558', ""N-(3,3-Dimethylbutyl)-N'-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea"", 'LY-3009120DP-4978', 'C72761', 'LY-3009120P-4978', 'Q27082823', 'DP-4978;LY-3009120', 'J3.580.324F', 'B2693-470864', '1-(2-Fluoro-4-methyl-5-(2-methylamino-7-methylpyrido[2,3-d]pyrimidine-6-yl)phenyl)-3-(3,3-dimethylbutyl)urea', 'LY3009120', 'LY3009120', '1454682-72-4']"	424.238688	3.3680600000000016	both	mcebio	pluskal_mce_1D1_H3_id
GPSQYTDPBDNDGI-MRXNPFEDSA-N	GPSQYTDPBDNDGI	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCNC3)c2ncn1	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn([C@@H]3CCCNC3)c2ncn1	1022150-12-4	['1022150-12-4', '(R)-3-(4-Phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Btk inhibitor 1 R enantiomer', 'IBT6A', 'NR6GN4MC2R', 'Ibrutinib N-desacryloyl impurity', 'UNII-NR6GN4MC2R', 'Btk Inhibitor 1 R-Enantiomer', 'Btk inhibitor 1 (R enantiomer)', '3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine', '(R)-3-(4-Phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine', '1H-Pyrazolo(3,4-d)pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3R)-3-piperidinyl-', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3R)-3-piperidinyl-', 'C22H22N6O', 'MFCD20482137', 'SCHEMBL1614096', 'GPSQYTDPBDNDGI-MRXNPFEDSA-N', 'AMY19226', 'EX-A3594', 'HY-13036A', 'AKOS024462875', 'DS-7364', 'Ibrutinib metabolite PCI-7503 (M23)', 'NCGC00378594-02', 'BP-27839', 'F10530', '(R)-3-(4-phenoxy phenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '(R)-3-(4-PHENOXYPHENYL)-1-(PIPERIDIN-3-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AM INE', '1553977-42-6', 'IBT6A (hydrochloride)', 'Btk inhibitor 1 (R enantiomer hydrochloride)', 'IBT6A hydrochloride', 'Btk Inhibitor 1 R-Enantiomer Hydrochloride', '(R)-3-(4-Phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine hydrochloride', '3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride', 'SCHEMBL16931734', 'AMY4346', '3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine hydrochloride', 'HY-13036B', 'BTK INHIBITOR 1 R ENANTIOMER HCL', 'MS-27429', 'A907334', '1022150-12-4', 'IBT6A (hydrochloride)', '1553977-42-6']	386.185509	1.67843	positive	mcebio	pluskal_mce_1D1_H3_id
SQSZANZGUXWJEA-UHFFFAOYSA-N	SQSZANZGUXWJEA	Cc1cc(Nc2nn3c(Cc4c(F)cc(Cl)cc4)c(C)nc3c(CN3CCOCC3)c2)n[nH]1	Cc1cc(Nc2nn3c(Cc4c(F)cc(Cl)cc4)c(C)nc3c(CN3CCOCC3)c2)n[nH]1	GANDOTINIB	['GANDOTINIB', '1229236-86-5', 'LY2784544', 'LY 2784544', 'LY-2784544', '3-(4-chloro-2-fluorobenzyl)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(morpholinomethyl)imidazo[1,2-b]pyridazin-6-amine', 'Gandotinib (LY2784544)', 'Gandotinib [USAN]', 'Gandotinib(LY2784544)', 'ANC71R916O', 'Gandotinib (USAN)', '3-(4-chloro-2-fluorobenzyl)-2-methyl-N-(3-methyl-1H-pyrazol-5-yl)-8-(morpholinomethyl)imidazo[1,2-b]pyridazin-6-amine', '3-[(4-Chloro-2-fluorophenyl)methyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(4-morpholinylmethyl)imidazo[1,2-b]pyridazin-6-amine', '3-((4-Chloro-2-fluorophenyl)methyl)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8- (morpholin-4-ylmethyl)imidazo(1,2-b)pyridazin-6-amine', '3-(4-Chloro-2-fluorobenzyl)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8- (morpholinomethyl)imidazo(1,2-b)pyridazin-6-amine', 'Imidazo(1,2-b)pyridazin-6-amine, 3-((4-chloro-2-fluorophenyl)methyl)-2-methyl-N-(5- methyl-1H-pyrazol-3-yl)-8-(4-morpholinylmethyl)-', 'Imidazo[1,2-b]pyridazin-6-amine, 3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(4-morpholinylmethyl)-', '3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine', 'Gandotinib [USAN:INN]', 'C23H25ClFN7O', 'UNII-ANC71R916O', 'GANDOTINIB [INN]', '3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine', 'LY2784544;Gandotinib', 'GANDOTINIB [WHO-DD]', 'Gandotinib; LY2784544', 'GTPL7909', 'SCHEMBL2513132', 'CHEMBL2107823', 'SCHEMBL15458955', 'DTXSID20153789', 'CHEBI:188757', 'SQSZANZGUXWJEA-UHFFFAOYSA-N', 'HMS3655L06', 'HMS3750I09', 'BCP02309', 'EX-A1114', 'BDBM50591313', 'MFCD20482143', 'NSC764820', 's2179', 'AKOS026673949', 'AKOS037643413', 'BCP9000875', 'CCG-269448', 'CS-0426', 'DB13040', 'NSC-764820', 'SB13346', 'NCGC00345461-02', 'NCGC00345461-08', 'AC-32810', 'AS-16329', 'HY-13034', 'NS00072913', 'SW219960-1', 'A25226', 'D10365', 'J-511428', 'Q27077770', '3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-N-(5-methyl-1H-pyrazol-3- yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine', '3-[(4-chloro-2-luorophenyl)methyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine', 'Gandotinib;3-(4-chloro-2-fluorobenzyl)-2-methyl-N-(3-methyl-1H-pyrazol-5-yl)-8-(morpholinomethyl)imidazo[1,2-b]pyridazin-6-amine', 'FT-0700131', 'Nona-L-arginine TFA; Peptide R9 TFA', 'GANDOTINIB', 'Gandotinib', '1229236-86-5']	469.179314	2.7793600000000005	negative	mcebio	pluskal_mce_1D1_H3_id
SVOQIEJWJCQGDQ-UHFFFAOYSA-N	SVOQIEJWJCQGDQ	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1	Eltrombopag	"['Eltrombopag', '496775-61-2', ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'SB497115', 'Eltrombopag [INN]', 'SB 497115', 'SB-497115', 'UNII-S56D65XJ9G', '(ZE)-Eltrombopag', 'Eltrombopag free base', 'CHEMBL461101', 'S56D65XJ9G', ""3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'DTXSID5057753', 'CHEBI:85010', 'Eltrombopag (SB-497115-GR)', '496775-61-2 (free base)', '1807882-48-9', '376591-99-0', 'NCGC00274067-01', ""(1,1'-Biphenyl)-3-carboxylic acid, 3'-((2Z)-(1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene)hydrazino)-2'-hydroxy-"", ""3'-{2-[(4E)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'AMG531', 'HSDB 8212', ""3'-((2Z)-2-(1-(3,4-DIMETHYLPHENYL)-3-METHYL-5-OXO-1,5-DIHYDRO-4H-PYRAZOL-4-YLIDENE)DIAZANYL)-2'-HYDROXYBIPHENYL-3-CARBOXYLIC ACID"", ""3'-{(2z)-2-(1-[3,4-dimethylphenyl]-3-methyl-5-oxo-1,5-dihydro-4h-pyrazol-4-ylidene)diazanyl}-2'-hydroxybiphenyl-3-carboxylic acid"", 'Eltrombopag- Bio-X', 'ELTROMBOPAG [MI]', 'SB-497 115', 'ELTROMBOPAG [VANDF]', 'ELTROMBOPAG [MART.]', 'SCHEMBL18910', 'ELTROMBOPAG [WHO-DD]', ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,"", 'MLS006010024', 'SCHEMBL164270', 'SCHEMBL211081', 'SCHEMBL211082', 'ELTROMBOPAG [EMA EPAR]', 'CHEMBL478463', 'GTPL6961', 'CHEMBL3186485', 'DTXCID6031542', 'SCHEMBL26684256', 'EX-A443', 'XDXWLKQMMKQXPV-QYQHSDTDSA-N', 'XDXWLKQMMKQXPV-UHFFFAOYSA-N', 'BCPP000243', 'HMS3655B14', 'HMS3743O17', 'AMY10836', 'BCP01884', 'Tox21_113965', 'BDBM50248106', 'MFCD20926253', 's4502', 'AKOS015920246', 'AKOS026750537', 'AKOS030524935', 'AKOS037515498', 'BCP9000641', 'CCG-269152', 'CS-1565', 'DB06210', 'EX-7216', 'SB19101', 'NCGC00274067-02', '3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid', 'AS-19180', 'AS-35176', 'BE164406', 'HY-15306', 'SMR004701208', 'CAS-496775-61-2', 'FT-0660417', 'NS00031938', 'SW219608-1', 'SB-497115-GR;SB497115', 'A25156', 'C75316', 'EN300-260743', 'AB01274808-01', 'AB01274808_02', 'EN300-1709152', 'EN300-23586760', 'Q411588', 'Z2568748600', ""(1,1'-BIPHENYL)-3-CARBOXYLIC ACID, 3'-(2-(1-(3,4-DIMETHYLPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)DIAZENYL)-2'-HYDROXY-"", ""(E)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazineyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""(Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-[(2Z)- [1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazinyl}-2'-hydroxy[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{N'-[1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydropyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-{N'-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", '3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid', '3-[(5E)-5-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]hydrazin-1-ylidene}-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[(5Z)-5-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]hydrazin-1-ylidene}-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2-hydroxy-[1,1-biphenyl]-3-carboxylic acid', ""SB 497115; SB497115GR;3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'MFCD21090400', 'A12686', '2097678-09-4', '3-[(5E)-5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[3-[2-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-4-ylidene]hydrazino]-2-hydroxyphenyl]benzoic acid', '496775-62-3', 'Eltrombopag (Olamine)', 'Eltrombopag olamine', 'Revolade', 'Promacta', 'UNII-4U07F515LG', 'SB-497115-GR', 'EltroMbopag diethanolaMine salt', '496775-62-3 (olamine)', 'Eltrombopag (as olamine)', '4U07F515LG', 'SB-497115GR', 'Eltrombopag compd with 2-aminoethanol (1:2)', 'Eltrombopag diethanolamine salt;SB-497115GR', ""(Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxyiic acid;2-aminoethan-1-ol (1:2)"", ""3'-((2Z)-2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)diazanyl)-2'-hydroxybiphenyl-3-carboxylic acid compound with 2-aminoethanol (1:2)"", 'Promacta Olamine', 'Eltrombopagolamine', 'Eltrombopag olamine [USAN:JAN]', 'Promacta (TN)', 'SB 497115GR', 'SCHEMBL210183', 'AMY267', 'CHEMBL3989691', 'SCHEMBL16207741', 'SCHEMBL23458316', 'Eltrombopag olamine (JAN/USAN)', 'ELTROMBOPAG OLAMINE [JAN]', 'ELTROMBOPAG OLAMINE [USAN]', 'BCP07055', 'ELTROMBOPAG OLAMINE [MART.]', 'ELTROMBOPAG OLAMINE [WHO-DD]', 'HY-15306A', 'MFCD22380664', 's2229', 'AKOS025396658', 'AKOS037515856', 'CCG-270074', 'CS-1566', 'SB19102', 'ELTROMBOPAG OLAMINE [ORANGE BOOK]', ""2-aminoethan-1-ol hemi((E)-3'-(2-(2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)hydrazono)-2'-oxo-2',3'-dihydro-[1,1'-biphenyl]-3-carboxylate)"", 'AC-26286', 'BS-17370', 'FT-0773802', 'D03978', 'A904098', 'Q27260489', 'ELTROMBOPAG COMPD WITH 2-AMINOETHANOL (1:2) [MI]', ""(1,1'-Biphenyl)-3-carboxylic acid, 3'-((2Z)-(1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene)hydrazino)-2'-hydroxy,  compound  with  2-Aminoethanol  (1:2)"", ""(1,1'-BIPHENYL)-3-CARBOXYLIC ACID, 3'-((2Z)-(1-(3,4-DIMETHYLPHENYL)-1,5-DIHYDRO-3-METHYL-5-OXO-4H-PYRAZOL-4-YLIDENE)HYDRAZINO)-2'-HYDROXY-, COMPOUND WITH 2-AMINOETHANOL (1:2)"", ""2-Aminoethan-1-ol hemi((Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylate)"", ""2-Aminoethanol (E)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylate"", '2-aminoethanol;3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid', ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid bis-(monoethanolamine)"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid bis-(monoethanolamine)"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}-2'-hydroxy-3-biphenylcarboxylic acid 2-aminoethanol (1:2)"", 'Eltrombopag diethanolamine salt; SB-497115GR', 'Eltrombopag', 'Eltrombopag (Olamine)', '496775-62-3']"	442.164105	4.464450000000004	both	mcebio	pluskal_mce_1D1_H3_id
OQKAKSSZSQPTDZ-INIZCTEOSA-N	OQKAKSSZSQPTDZ	Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)C(C)C1	Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1	DS18561882	['DS18561882', '2227149-22-4', 'CHEMBL4463968', 'N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide', 'SCHEMBL21354088', 'OQKAKSSZSQPTDZ-INIZCTEOSA-N', 'EX-A7053', 'BDBM50509364', 'NSC828508', 'AKOS040733029', 'NSC-828508', 'MS-30683', 'CID 139486677', 'HY-130251', 'CS-0106036', 'G17105', 'DS18561882', 'DS18561882', '2227149-22-4']	608.19164	2.739320000000001	both	mcebio	pluskal_mce_1D1_H3_id
XNMUICFMGGQSMZ-WIOPSUGQSA-N	XNMUICFMGGQSMZ	COc1cccc(-c2ccc(C(Oc3nc(N)nc(-c4ccc(CC(N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1	COc1cccc(-c2ccc([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)cc2)c1	LX-1031	"['LX-1031', '945976-76-1', 'LX1031', 'J08E1J78GK', ""L-Phenylalanine, 4-(2-amino-6-((1R)-2,2,2-trifluoro-1-(3'-methoxy(1,1'-biphenyl)-4-yl)ethoxy)-4-pyrimidinyl)-"", ""(S)-2-Amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoic acid"", '(2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid', 'UNII-J08E1J78GK', 'LX 1031', 'SCHEMBL308718', 'CHEMBL4303338', 'DTXSID70241544', 'BDBM445705', 'AKOS027307781', 'CS-0452', 'US10683309, Example LX1031', 'NCGC00378785-01', 'HY-13041', 'MS-29932', 'A917088', 'Q27280986', ""(S)-2-Amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxybiphenyl-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoic acid"", '4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3-methoxy[1,1-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine', 'LX-1031', 'LX-1031', '945976-76-1']"	538.18279	2.863310000000002	both	mcebio	pluskal_mce_1D1_H3_id
FOFDIMHVKGYHRU-UHFFFAOYSA-N	FOFDIMHVKGYHRU	S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2c3oc4ccccc4c3ncn2)CC1	S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2c3oc4ccccc4c3ncn2)CC1	Amuvatinib	['Amuvatinib', '850879-09-3', 'MP-470', 'MP470', 'MP 470', 'Amuvatinib (MP-470)', 'HPK 56', 'HPK56', 'HPK-56', 'N-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide', 'N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide', 'SO9S6QZB4R', 'N-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-(benzofuro-[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide', '1-Piperazinecarbothioamide, N-(1,3-benzodioxol-5-ylmethyl)-4-benzofuro(3,2-d)pyrimidin-4-yl-', 'N-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide.', 'Amuvatinib [USAN]', 'Amuvatinib [USAN:INN]', 'UNII-SO9S6QZB4R', '1-Piperazinecarbothioamide, N-(1,3-benzodioxol-5-ylmethyl)-4-benzofuro[3,2-d]pyrimidin-4-yl-', 'Amuvatinib(MP470)', 'AMUVATINIB [INN]', 'Amuvatinib (USAN/INN)', 'Amuvatinib (MP-470)?', 'AMUVATINIB [WHO-DD]', 'SCHEMBL93976', 'MLS006010954', 'GTPL7932', 'CHEMBL2103851', 'CHEBI:91389', 'DTXSID50234176', 'EX-A236', 'FOFDIMHVKGYHRU-UHFFFAOYSA-N', 'BCPP000157', 'HMS3244A11', 'HMS3244A12', 'HMS3244B11', 'HMS3295E01', 'HMS3654D07', 'MP-470 (RAD51)', 'BDBM50172081', 'MFCD16038298', 'NSC754349', 'NSC799332', 's1244', 'AKOS025149102', 'BCP9000965', 'CCG-264877', 'CS-0178', 'DB12742', 'NSC-754349', 'NSC-799332', 'SB19384', 'NCGC00263158-01', 'NCGC00263158-07', 'AC-32058', 'AS-16213', 'HY-10206', 'N-(1,3-Benzodioxol-5-ylmethyl)-4-(benzofuro(3,2-d)pyrimidin-4-yl)piperazine-1- carbothioamide', 'SMR004702758', 'FT-0717843', 'NS00072135', 'SW219808-1', 'D09864', 'EN300-7401591', 'J-523155', 'BRD-K66538826-001-01-5', 'Q27074458', '4-Benzo[4,5]furo[3,2-d]pyrimidin-4-yl-piperazine-1-carbothioic acid (benzo[1,3]-dioxol-5-ylmethyl)-amide', '4-Benzo[4,5]furo[3,2-d]pyrimidin-4-yl-piperazine-1-carbothioic acid (benzo[1,3]dioxol-5-ylmethyl)-amide', '4-Benzo[4,5]furo[3,2-d]pyrimidin-4-yl-piperazine-1-carbothioic acid(benzo[1,3]dioxol-5-ylmethyl)-amide', '4-Benzo[4.5]furo[3.2-d]pyrimidin-4-yl-piperazine-1-carbothioic acid (benzo[1.3]dioxol-5-ylmethyl)-amide', 'N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzoxolo[2,3-e]pyrimidin-4-yl)piperazine-1-carbothioamide', 'N-(1,3-BENZODIOXOL-5-YLMETHYL)-4-(1)BENZOFURO(3,2-D)PYRIMIDIN-4-YLPIPERAZINE-1-CARBOTHIOAMIDE', 'N-[(1,3-dioxaindan-5-yl)methyl]-4-{8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl}piperazine-1-carbothioamide', 'Amuvatinib (MP-470, HPK 56)', 'MP470; HPK 56', 'Amuvatinib', 'Amuvatinib', '850879-09-3']	447.136511	1.08442	both	mcebio	pluskal_mce_1D1_H3_id
XXMDDBVNWRWNCW-UHFFFAOYSA-N	XXMDDBVNWRWNCW	COc1cc(Cl)c(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)cc1	COc1cc(Cl)c(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)cc1	Pocapavir	['Pocapavir', '146949-21-5', 'v-073', 'Sch 48973', 'Sch-48973', 'Pocapavir [INN]', '4ILA3VOV97', '1,3-Dichloro-2-({4-[(2-chloro-4-methoxyphenoxy)methyl]benzyl}oxy)benzene', 'Benzene, 1-[(2-chloro-4-methoxyphenoxy)methyl]-4-[(2,6-dichlorophenoxy)methyl]-', '1,3-dichloro-2-((4-((2-chloro-4-methoxyphenoxy)methyl)benzyl)oxy)benzene', '1[2-chloro-4-methoxy-phenyl-oxymethyl]-4-[2,6-dichloro-phenyl-oxymethyl]-benzene', 'Benzene, 1-((2-chloro-4-methoxyphenoxy)methyl)-4-((2,6-dichlorophenoxy)methyl)-', 'SC4', 'UNII-4ILA3VOV97', 'POCAPAVIR [WHO-DD]', 'SCHEMBL8410512', 'CHEMBL1235858', 'DTXSID00163548', 'BCP20876', 'WFA94921', 'ZB0039', '1,3-dichloro-2-[[4-[(2-chloro-4-methoxyphenoxy)methyl]phenyl]methoxy]benzene', 'AKOS037515600', 'CS-7839', 'SCH-48973;V-073', 'AC-35788', 'MS-27445', 'HY-104074', 'N17010', 'Q27259647', '1,3-dichloro-2-[[4-[(2-chloro-4-methoxy-phenoxy)methyl]phenyl]methoxy]benzene', '1-((2-CHLORO-4-METHOXYPHENOXY)METHYL)-4-((2,6-DICHLOROPHENOXY)METHYL)BENZENE', '2-chloro-1-[[4-[(2,6-dichlorophenoxy)methyl]phenyl]methoxy]-4-methoxybenzene', 'DS-020870', 'SCH-48973; V-073', 'Pocapavir', 'Pocapavir', '146949-21-5']	422.024327	5.316750000000004	missing	mcebio	pluskal_mce_1D1_H3_id
HMMHKGLPKAQOOH-UHFFFAOYSA-N	HMMHKGLPKAQOOH	O=C(O)CNC(=O)C1=C(O)CCN(Cc2cnc(Oc3ccc(Cl)cc3)cc2)C1=O	O=C(O)CNC(=O)C1=C(O)CCN(Cc2cnc(Oc3ccc(Cl)cc3)cc2)C1=O	TP0463518	['TP0463518', '1558021-37-6', 'V65GPE6NTB', '2-(1-((6-(4-Chlorophenoxy)pyridin-3-yl)methyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxamido)acetic acid', '2-[[1-[[6-(4-chlorophenoxy)pyridin-3-yl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid', 'TP-0463518', '(1-((6-(4-Chlorophenoxy)pyridin-3-yl)methyl)-2,4-dioxopiperidine-3-carbonyl)glycine', '2-((1-((6-(4-Chlorophenoxy)pyridin-3-yl)methyl)-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl)amino)acetic acid', 'Glycine, N-((1-((6-(4-chlorophenoxy)-3-pyridinyl)methyl)-1,2,5,6-tetrahydro-4-hydroxy-2-oxo-3-pyridinyl)carbonyl)-', 'UNII-V65GPE6NTB', 'CHEMBL3900684', 'SCHEMBL16761961', 'HMMHKGLPKAQOOH-UHFFFAOYSA-N', 'BDBM242558', 'BCP29564', 'EX-A4546', 'AKOS037515673', 'BS-15254', 'HY-112144', 'CS-0043483', 'S0729', 'TP 0463518 pound>>TP-0463518', 'D80940', 'A934563', 'US9422240, 1-353', 'N-[(1-{[6-(4-chlorophenoxy)-3-pyridinyl]methyl}-4-hydroxy-2-oxo-1,2,5,6-tetrahydro-3-pyridinyl)carbonyl]glycine', 'TP0463518', 'TP0463518', '1558021-37-6']	431.088413	1.2929700000000002	both	mcebio	pluskal_mce_1D1_H3_id
HMEDEBAJARCKCT-UHFFFAOYSA-N	HMEDEBAJARCKCT	NS(=O)(=O)c1c(Cl)cc(NCc2cccs2)c(-c2n[nH]nn2)c1	NS(=O)(=O)c1c(Cl)cc(NCc2cccs2)c(-c2n[nH]nn2)c1	azosemide	"['azosemide', '27589-33-9', 'Azosemid', 'Diart', 'Azosemida', 'Azosemidum', '2-chloro-5-(2H-tetrazol-5-yl)-4-((thiophen-2-ylmethyl)amino)benzenesulfonamide', 'Luret', 'PLE 1053', '2-Chloro-5-(1H-tetrazol-5-yl)-N(sup 4)-2-thenylsulfanilamide', 'MR40VT1L8Z', '2-chloro-5-(2H-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide', 'DTXSID7046910', 'CHEBI:31248', 'Sulfanilamide, 2-chloro-5-(1H-tetrazol-5-yl)-N(sup 4)-2-thenyl-', 'Benzenesulfonamide, 2-chloro-5-(1H-tetrazol-5-yl)-4-((2-thienylmethyl)amino)-', ""5-(4'-chloro-5'-sulfamoyl-2'-thenylaminophenyl)tetrazole"", 'NCGC00181340-01', '2-chloro-5-(1H-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzenesulfonamide', 'Benzenesulfonamide, 2-chloro-5-(2H-tetrazol-5-yl)-4-[(2-thienylmethyl)amino]-', 'DTXCID5026910', 'C12H11ClN6O2S2', '2-Chloro-5-(1H-tetrazol-5-yl)-N4-2-thenylsulfanilamide', 'Azosemidum [INN-Latin]', 'Azosemida [INN-Spanish]', 'Azosemide [USAN:INN:JAN]', 'CAS-27589-33-9', 'EINECS 248-549-7', 'SK-110', 'UNII-MR40VT1L8Z', 'BRN 1178491', '2-Chloro-5-(1H-tetrazol-5-yl)-4-((thiophen-2-ylmethyl)amino)benzenesulfonamide', 'IWE', 'Diart (TN)', ""5-(4'-Chloro-5'-sulfamoyl-2'-thenylaminophenyl)-tetrazole"", 'AZOSEMIDE [INN]', 'AZOSEMIDE [JAN]', 'AZOSEMIDE [MI]', 'AZOSEMIDE [USAN]', 'AZOSEMIDE [MART.]', 'AZOSEMIDE [WHO-DD]', 'SCHEMBL48976', 'Azosemide (JP17/USAN/INN)', 'CHEMBL1097235', 'AMY7468', 'HMEDEBAJARCKCT-UHFFFAOYSA-N', 'EX-A1266', 'Tox21_112799', 'AC-096', 'MFCD00867321', 'MFCD30541344', 'SK 110', 'AKOS015961824', 'Tox21_112799_1', 'DB08961', 'NCGC00181340-02', 'AS-12235', 'SY288607', 'HY-107321', 'CS-0028137', 'FT-0602886', 'NS00002746', 'C74435', 'D01323', 'A913169', 'Q4832859', '5-(4-chloro-5-sulfamoyl-2-thenylaminophenyl)-tetrazole', '2-chloro-5-(1H-tetrazol-5-yl)-N(4)-2-thenylsulfanilamide', '2-chloro-5-(1H-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide', '2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide', '2-chloro-5-(2H-1,2,3,4-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzene-1-sulfonamide', 'DB-047249', 'azosemide', 'Azosemide', '27589-33-9']"	370.007343	0.9177500000000004	both	mcebio	pluskal_mce_1D1_H4_id
OFHXXBRBGWUOHR-NYYWCZLTSA-N	OFHXXBRBGWUOHR	COc1ccc(C(=O)N2CCN(C(=O)C=Cc3ccc(Br)cc3)CC2)cc1	COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1	NIBR189	['NIBR189', '1599432-08-2', 'NIBR-189', '(E)-3-(4-Bromophenyl)-1-(4-(4-methoxybenzoyl)piperazin-1-yl)prop-2-en-1-one', 'CHEMBL3262896', '(E)-3-(4-bromophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-en-1-one', 'NIBR 189', 'SCHEMBL16598583', 'SCHEMBL16598585', 'BCP16145', 'EX-A1054', 'ZNC43208', 'BDBM50011716', 'MFCD13304236', 'AKOS008108061', 'CS-3346', 'AC-35316', 'AS-55968', 'HY-12336', 'S0183', 'EN300-314260', 'SBI-0646755.0001', 'A883257', 'J-690215', 'Z316647318', '(2E)-3-(4-bromophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-en-1-one', '(2E)-3-(4-Bromophenyl)-1-[4-4-methoxybenzoyl)-1-piperazinyl]-2-propene-1-one', 'NIBR189, (E)-3-(4-bromophenyl)-1-(4-(4-methoxybenzoyl)piperazin-1-yl)prop-2-en-1-one, powder', '(2E)-3-(4-Bromophenyl)-1-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-propen-1-one', 'NIBR189', 'NIBR189', '1599432-08-2']	428.073555	2.8836700000000013	positive	mcebio	pluskal_mce_1D1_H4_id
FMLUAKSJMUPACD-WQLSENKSSA-N	FMLUAKSJMUPACD	O=C1NC(=S)NC1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1	O=C1NC(=S)N/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1	KY1220	['KY1220', '292168-79-7', '(Z)-5-((1-(4-nitrophenyl)-1H-pyrrol-2-yl)methylene)-2-thioxoimidazolidin-4-one', '5-((1-(4-Nitrophenyl)-1H-pyrrol-2-yl)methylene)-2-thioxoimidazolidin-4-one', 'S0458', 'SCHEMBL25385729', '(5Z)-5-{[1-(4-nitrophenyl)-1H-pyrrol-2-yl]methylidene}-2-sulfanylideneimidazolidin-4-one', 'CHEBI:107155', 'EX-A4224', 'AKOS002776193', 'AKOS040741923', 'CS-7573', 'KY1220?', '(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one', 'CID 6011878', 'BS-16880', 'HY-102028', 'A912697', 'KY1220', 'KY1220', '292168-79-7']	314.047361	1.10537	missing	mcebio	pluskal_mce_1D1_H4_id
ZOPNBMMVVZRSGH-UHFFFAOYSA-N	ZOPNBMMVVZRSGH	CC#CC(CC(=O)O)c1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2)cc1	CC#CC(CC(=O)O)c1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2)cc1	CHEMBL1939654	"['CHEMBL1939654', '(3R)-3-[4-({3-[4-(trifluoromethyl)phenyl]phenyl}methoxy)phenyl]hex-4-ynoic acid', 'SCHEMBL13118205', 'ZOPNBMMVVZRSGH-UHFFFAOYSA-N', '1638744-77-0', 'BCP14587', 'BDBM50138220', 'SB12848', 'SB16974', 'DA-35329', 'EN300-1694346', ""3-(4-{[4'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]methoxy}phenyl)hex-4-ynoic acid"", ""(betaS)-beta-1-Propyn-1-yl-4-[[4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methoxy]benzenepropanoic acid"", '865231-53-4', 'FT-0772001', '1259389-38-2', 'AMG 837 (calcium hydrate)', 'AMG 837 calcium hydrate', 'CHEMBL1939654', 'AMG 837 (calcium hydrate)', '1259389-38-2']"	438.144279	5.5264400000000045	negative	mcebio	pluskal_mce_1D1_H4_id
QJZQFVRFJCGDKF-UHFFFAOYSA-N	QJZQFVRFJCGDKF	Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1	Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1	MK-2894	['MK-2894', '1006036-87-8', '4-[1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid', 'CID 24952929', 'CHEMBL597997', '4-[1-[[[2,5-Dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3-thienyl]carbonyl]amino]cyclopropyl]benzoic acid', '4-{1-[({2,5-Dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]cyclopropyl}benzoic acid', '4-(1-(((2,5-Dimethyl-4-((4-(trifluoromethyl)phenyl)methyl)-3-thienyl)carbonyl)amino)cyclopropyl)benzoic acid', '4-{1-[(2,5-Dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}thiophene-3-carbonyl)amino]cyclopropyl}benzoic acid', 'CS-0679', 'GTPL4041', 'SCHEMBL2351863', 'DTXSID60648063', 'EX-A5548', 'BDBM50308131', 'MK2894', 'AKOS030526193', 'MK 2894', 'NCGC00379051-02', 'HY-10413', 'MS-28772', 'DB-218696', 'F84820', 'Q27086799', '4-{1-[({2,5-Dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}-carbonyl)amino]cyclopropyl}benzoic Acid', 'MK 2894;MK2894', '4-[1-[[2,5-Dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl]carbonylamino]cyclopropyl]benzoic acid', 'MK-2894', 'MK-2894', '1006036-87-8']	473.127249	5.654160000000004	both	mcebio	pluskal_mce_1D1_H4_id
ZAJXXUDARPGGOC-UHFFFAOYSA-N	ZAJXXUDARPGGOC	C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1	C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1	451492-95-8	['451492-95-8', 'AV-412 free base', 'AV-412 (free base)', 'MP-412', 'MP-412 free base', 'N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl)quinazolin-6-yl)acrylamide', 'N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide', 'AV-412(MP-412)', '41OXH4FE7B', 'CHEMBL2138625', 'AV412', 'AV 412', '2-Propenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl)-6-quinazolinyl)-', '2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-', 'N-(4-(3-chloro-4-fluorophenylamino)-7-(3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl)quinazolin-6-yl)acrylamide', 'UNII-41OXH4FE7B', 'HMS3244M15', 'AV412(Free base)', 'SCHEMBL1818495', 'AV-412 free base;MP-412', 'DTXSID10196403', 'EX-A755', 'BCPP000375', 'HMS3244M16', 'HMS3244N15', 'BCP01955', 'BDBM50468245', 'HY-10346A', 'MFCD16038939', 'MP-312', 'NSC799340', 'AKOS027251058', 'BCP9000342', 'NSC-799340', 'NCGC00263195-01', 'NCGC00263195-04', 'AC-36037', 'AS-16187', 'FT-0700308', 'NS00071666', 'A872418', 'J-523023', 'Q27258451', '2-propenamide,n-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl)-6-quinazolinyl)-', 'N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-2-propenamide', '2-Propenamide,N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-', '451493-31-5', 'AV-412', 'AV-412 Tosylate', '451493-31-5 (tosylate)', 'MP412', 'Z541VW0W40', '2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-, 4-methylbenzenesulfonate (1:2)', '2-Propenamide,N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-,4-Methylbenzenesulfonate(1:2)', 'N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl)quinazolin-6-yl)acrylamide bis(4-methylbenzenesulfonate)', 'UNII-Z541VW0W40', '2-PROPENAMIDE, N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-(3-METHYL-3-(4-METHYL-1-PIPERAZINYL)-1-BUTYN-1-YL)-6-QUINAZOLINYL)-, 4-METHYLBENZENESULFONATE (1:2)', 'AV412 cpd', 'MP412 cpd', 'MP-412 DITOSYLATE', 'SCHEMBL4760106', 'MP 412 [WHO-DD]', 'EX-A756', 'MP412MP412', 'BCP23783', 'BTA49331', 'AV-412;MP-412', 'DB06021', 'AC-36815', 'HY-10346', 'MS-31574', 'A872417', 'Q27295006', 'MP-412; MP 412; MP412; AV-412; AV 412; AV412', '2-Propenamide, N-(4-((3-chloro-4-fluorophenyl)amino]-7-(3-methyl-3-(4-methyl-1-piperazinyl)-1-butynyl]-6-quinazolinyl]-, bis(4-methylbenzenesulfonate)', '2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-, 4-methyl benzenesulfonate (1:2)', 'N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl)-6-quinazolinyl)acrylamide', 'N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide;4-methylbenzenesulfonic acid', '451492-95-8', 'AV-412', '451493-31-5']	506.199715	3.042940000000001	both	mcebio	pluskal_mce_1D1_H4_id
QRPSQQUYPMFERG-LFYBBSHMSA-N	QRPSQQUYPMFERG	O=C(C=CC#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO	O=C(/C=C/C#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO	oxamflatin	['oxamflatin', '151720-43-3', '(E)-5-[3-(benzenesulfonamido)phenyl]-N-hydroxypent-2-en-4-ynamide', '(2E)-5-[3-(Phenylsulfonylamino)phenyl]-pent-2-en-4-ynohydroxamic acid', 'MFCD00949087', 'Metacept-3', '(E)-N-hydroxy-5-(3-(phenylsulfonamido)phenyl)pent-2-en-4-ynamide', 'Oxamflatin?', 'Metacept 3', 'NSC729360', 'NCGC00165855-01', 'CHEMBL98245', 'SCHEMBL1232655', 'SCHEMBL1232657', '2-Penten-4-ynamide, (2E)-', 'CHEBI:93779', 'DTXSID40417739', 'QRPSQQUYPMFERG-LFYBBSHMSA-N', 'BCP20651', 'BGA72043', 'EX-A1442', '(2E)-N-Hydroxy-5-[3-[(phenylsulfonyl)amino]phenyl]-2-penten-4-ynamide', 'AKOS015899715', 'Oxamflatin, >=98% (HPLC), solid', 'CCG-208700', 'CS-6980', 'NSC 729360', 'NSC-729360', '[(phenylsulfonyl)amino]phenyl]-, (2E)-', '2-Penten-4-ynamide, N-hydroxy-5-[3-', 'AC-36464', 'MS-25240', 'DB-222689', 'HY-102033', 'G12927', 'A809210', 'J-008835', 'BRD-K14221870-001-01-6', 'Q27455909', 'N-Hydroxy-5-(3-(phenylsulfonamido)phenyl)pent-2-en-4-ynamide', 'N-Hydroxy-5-[3-[(phenylsulfonyl)amino]phenyl]-2E-penten-4-ynamide', '2-Penten-4-ynamide,N-hydroxy-5-[3-[(phenylsulfonyl)amino]phenyl]-,(2E)-', '(E)-5-[3-(benzenesulfonamido)phenyl]pent-2-en-4-ynehydroxamic acidN-hydroxy-5-[3-[(phenylsulfonyl)amino]phenyl]-2E-penten-4-ynamide; Metacept 3', '5OK', '934986-71-7', '(2E)-5-[3-(Phenylsulfonylamino)phenyl]-2-penten-4-ynehydroximic acid', 'oxamflatin', 'Oxamflatin', '151720-43-3']	342.067428	1.3571699999999998	negative	mcebio	pluskal_mce_1D1_H4_id
WQTKNBPCJKRYPA-OAQYLSRUSA-N	WQTKNBPCJKRYPA	CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1	CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1	AMG 487	['AMG 487', '473719-41-4', 'AMG-487', '355CGR2CBL', 'CHEMBL397983', 'Benzeneacetamide, N-((1R)-1-(3-(4-ethoxyphenyl)-3,4-dihydro-4-oxopyrido(2,3-d)pyrimidin-2-yl)ethyl)-N-(3-pyridinylmethyl)-4-(trifluoromethoxy)-', 'N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide', '(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethoxy)phenyl)acetamide', 'N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyloxy)phenyl]ethanamide', 'N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide', 'AMG487', 'UNII-355CGR2CBL', 'WQTKNBPCJKRYPA-OAQYLSRUSA-N', 'SCHEMBL335753', 'AMG 487; AMG487', 'DTXSID501025828', 'BCP23713', 'BDBM50211114', 's8682', 'VUF-10085', 'AKOS030526817', 'NCGC00378587-01', 'AC-36575', 'HY-15319', 'MS-30643', 'AMG-487-(+/-)', 'C15830', 'Q27256426', '(-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethoxy)phenyl)acetamide', 'FI6', 'N-((1R)-1-(3-(4-Ethoxyphenyl)-3,4-dihydro-4-oxopyrido(2,3-d)pyrimidin-2-yl)ethyl)-N-(3-pyridinylmethyl)-4-(trifluoromethoxy)-benzeneacetamide', 'AMG 487', 'AMG 487', '473719-41-4']	603.209339	4.998010000000005	both	mcebio	pluskal_mce_1D1_H4_id
LOOCZNLSXJHWTG-NRFANRHFSA-N	LOOCZNLSXJHWTG	NC(=O)c1cc(Cl)c(Oc2ccc(CN3CCCC3c3cnccc3)cc2)cc1	NC(=O)c1cc(Cl)c(Oc2ccc(CN3CCC[C@H]3c3cnccc3)cc2)cc1	LY2795050	['LY2795050', '1346133-08-1', 'LY-2795050', '71PAL357HO', 'CHEMBL1921842', 'Benzamide, 3-chloro-4-(4-(((2S)-2-(3-pyridinyl)-1-pyrrolidinyl)methyl)phenoxy)-benzamide, 3-chloro-4-(4-(((2S)-2-(3-pyridinyl)-1-pyrrolidinyl)methyl)phenoxy)-', '3-Chloro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide', '(S)-3-chloro-4-(4-((2-(pyridin-3-yl)pyrrolidin-1-yl)methyl)phenoxy)benzamide', 'UNII-71PAL357HO', 'EX-A1943', 'WDC13308', 'BDBM50358166', 'ZB1548', 'CS-1519', 'AC-35728', 'HY-15708', 'MS-27000', 'LY2795050?', 'F84959', 'Q27265977', '3-chloro-4-(4-{[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}phenoxy)benzamide', 'LY 2795050;LY-2795050', 'LY2795050', 'LY2795050', '1346133-08-1']	407.140055	3.8743500000000033	positive	mcebio	pluskal_mce_1D1_H4_id
NOGQTNDSZFYNTM-UHFFFAOYSA-N	NOGQTNDSZFYNTM	C#CCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	C#CCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	Thalidomide, propargyl	['Thalidomide, propargyl', '2098487-39-7', 'Thalidomide-propargyl', '2-(2,6-dioxopiperidin-3-yl)-4-(prop-2-yn-1-yloxy)isoindoline-1,3-dione', '2-(2,6-dioxopiperidin-3-yl)-4-prop-2-ynoxyisoindole-1,3-dione', '2-(2,6-Dioxo-3-piperidinyl)-4-(2-propyn-1-yloxy)-1H-isoindole-1,3(2H)-dione', '2-(2,6-dioxopiperidin-3-yl)-4-(prop-2-yn-1-yloxy)-2,3-dihydro-1H-isoindole-1,3-dione', '2-(2,6-Dioxopiperidin-3-yl)-4-(prop-2-yn-1-yloxy]isoindoline-1,3-dione', 'LCZC2172', 'SCHEMBL19586698', 'BCP30511', 'EX-A3864', 'AKOS037653439', 'HY-126457', 'CS-0104595', 'F88739', 'A936408', 'DS-022386', 'Thalidomide, propargyl', 'Thalidomide-propargyl', '2098487-39-7']	312.074621	-0.4720299999999999	missing	mcebio	pluskal_mce_1D1_H4_id
OBMNJSNZOWALQB-NCQNOWPTSA-N	OBMNJSNZOWALQB	C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	Grazoprevir	['Grazoprevir', 'MK-5172', '1350514-68-9', 'MK5172', 'Grazoprevir [INN]', 'MK-5172 ANHYDROUS', 'Grazoprevir anhydrous', 'MK 5172', 'Grazoprevir monohydrate', 'MK-5172 MONOHYDRATE', '8YE81R1X1J', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(33R,35S,91R,92R,5S)-5-(tert-butyl)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxamide', 'UNII-8YE81R1X1J', 'GRAZOPREVIR [MI]', 'MK-5172; Grazoprevir', 'GRAZOPREVIR [WHO-DD]', 'SCHEMBL2175313', 'CHEMBL2063090', 'C38H50N6O9S', 'GTPL11573', 'DTXSID50159234', 'CHEBI:132975', 'OBMNJSNZOWALQB-NCQNOWPTSA-N', 'EX-A2253', 'BDBM50485492', 's3728', 'AKOS030253227', 'CCG-270451', 'CS-1374', 'DB11575', 'GRAZOPREVIR COMPONENT OF ZEPATIER', 'ino[11,12-b]quinoxaline-8-carboxamide', 'ZEPATIER COMPONENT OF GRAZOPREVIR', 'NCGC00378916-02', 'AC-29227', 'AS-55861', 'HY-15298', 'MK-5172?', 'NS00073062', 'D82934', 'A887766', 'EN300-19880554', 'Zepatier [elbasvir (NS5A inhibitor) + grazoprevir]', 'Q19786991', 'Z2608566420', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0(3),(1)(2).0?,(1)?.0(1)?,(2)?]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0?,??.0?,??.0??,??]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(1R,2S)-N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-cyclopropanecarboxamide, cyclic (1-->2)-ether;MK-5172', '1356446-42-8', 'CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, (1R,2S)-', 'oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec', '1350462-55-3', 'Grazoprevir hydrate', 'Grazoprevir [USAN]', '4O2AB118LA', 'Grazoprevir (USAN)', 'MK-5172 hydrate', 'Grazoprevir hydrate (JAN)', 'GRAZOPREVIR HYDRATE [JAN]', 'MK-5172 (hydrate)', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide;hydrate', 'UNII-4O2AB118LA', 'Grazyna (TN)', 'MK 5172 hydrate', 'CHEMBL3039533', 'GRAZOPREVIR HYDRATE [MI]', 'SCHEMBL18259662', 'DTXSID00159229', 'GRAZOPREVIR [ORANGE BOOK]', 'HY-15298B', 'CS-1376', 'GRAZOPREVIR MONOHYDRATE [WHO-DD]', 'MS-31433', 'D10639', 'A919985', 'Grazoprevir hydrate;MK5172 hydrate;MK 5172 hydrate', '(1aR,5S,8S,10R,22aR)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-ethenylcyclopropyl)-5-(1,1-dimethylethyl)-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa(18,19)(1,10,3,6)dioxadiazacyclononadecino(11,12-b)quinoxaline-8-carboxamide hydrate', 'Cyclopropanecarboxamide, N-((((1R,2R)-2-(5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl)cyclopropyl)oxy)carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, cyclic (1->2)-ether, hydrate (1 :1) (1R,2S)-', 'CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, HYDRATE (1:1), (1R,2S)-', 'Grazoprevir', 'Grazoprevir hydrate', '1350462-55-3']	766.335998	1.893950000000004	both	mcebio	pluskal_mce_1D1_H5_id
DNYBIOICMDTDAP-UHFFFAOYSA-N	DNYBIOICMDTDAP	CC(C)c1c2nc(NCCCCCCN)cc(NCc3ccccc3)n2nc1	CC(C)c1c2nc(NCCCCCCN)cc(NCc3ccccc3)n2nc1	BS-181	['BS-181', '1092443-52-1', '5-N-(6-aminohexyl)-7-N-benzyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine', 'BS-181 free base', 'N5-(6-aminohexyl)-N7-benzyl-3-isopropylpyrazolo[1,5-a]pyrimidine-5,7-diamine', '75M620LLBN', 'CHEMBL1801932', 'Pyrazolo(1,5-a)pyrimidine-5,7-diamine, N5-(6-aminohexyl)-3-(1-methylethyl)-N7-(phenylmethyl)-', 'BS 181', 'UNII-75M620LLBN', 'GTPL9405', 'SCHEMBL10123390', 'CHEBI:95059', 'EX-A585', 'DTXSID101025664', 'HMS3744E07', 'BCP02853', 'BDBM50347389', 'MFCD22056527', 'AKOS026750277', 'CS-0490', 'NCGC00346553-01', 'HY-13266', 'MS-26234', 'DB-327007', 'A906301', 'J-523430', 'Q27166830', 'N5-(6-aminohexyl)-N7-benzyl-3-isopropyl-pyrazolo[1,5-a]pyrimidine-5,7-diamine', 'N5-(6-Aminohexyl)-3-(1-methylethyl)-N7-(phenylmethyl)-pyrazolo(1,5-a)pyrimidine-5,7-diamine', 'N5-(6-aminohexyl)-3-(1-methylethyl)-N7-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine', 'BS181', 'N5-(6-aminohexyl)-N7-benzyl-3-isopropylpyrazolo[1,5-a]pyrimidine-5,7-diamine hydrochloride', 'BS 181;BS181', '1397219-81-6', 'BS-181 (hydrochloride)', 'BS-181 HCl', 'BS-181 hydrochloride', 'BS 181 hydrochloride', '5-N-(6-aminohexyl)-7-N-benzyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride', 'N5-(6-Aminohexyl)-3-isopropyl-N7-benzylpyrazolo[1,5-a]pyrimidine-5,7-diamine', 'BS-181HCl', 'MLS006011030', 'SCHEMBL15757472', 'BCPP000314', 'EX-A2036', 'HY-13266A', 's1572', 'AKOS027422739', 'BCP9000454', 'CCG-268856', 'CS-4258', 'AC-31555', 'BB171532', 'BS-15488', 'SMR004702825', 'SW219356-1', 'D83425', 'A857022', 'J-002252', 'J-690159', '6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide', 'N5-(6-aminohexyl)-N7-benzyl-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine hydrochloride', 'Pyrazolo[1,5-a]pyrimidine-5,7-diamine, N5-(6-aminohexyl)-3-(1-methylethyl)-N7-(phenylmethyl)-, hydrochloride (1:1)', 'BS-181', 'BS-181 (hydrochloride)', '1397219-81-6']	380.268845	3.310950000000002	positive	mcebio	pluskal_mce_1D1_H5_id
FGYHLIHEFHCMPP-FVWOBLMASA-N	FGYHLIHEFHCMPP	NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cc2nccnc2cc1	N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cc2nccnc2cc1	Rhosin	"['Rhosin', '1173671-63-0', 'D-tryptophan (2E)-2-(6-quinoxalinylmethylene)hydrazide', ""(2R)-2-amino-3-(1H-indol-3-yl)-N'-[(E)-(quinoxalin-6-yl)methylidene]propanehydrazide"", '(2R)-2-amino-3-(1H-indol-3-yl)-N-[(E)-quinoxalin-6-ylmethylideneamino]propanamide', ""(R,E)-2-amino-3-(1H-indol-3-yl)-N'-(quinoxalin-6-ylmethylene)propanehydrazide"", 'CHEMBL4463605', 'SCHEMBL15936925', 'SCHEMBL17603571', 'CHEBI:137693', 'EX-A6255', 'HY-12646A', 'AKOS025118596', 'CS-3878', 'EN300-304748', '(quinoxalinylmethylidene-D-tryptophanyl)hydrazide', '1281870-42-5', 'Rhosin (hydrochloride)', 'Rhosin hydrochloride', ""(R,E)-2-amino-3-(1H-indol-3-yl)-N'-(quinoxalin-6-ylmethylene)propanehydrazide hydrochloride"", '(2R)-2-amino-3-(1H-indol-3-yl)-N-[(E)-quinoxalin-6-ylmethylideneamino]propanamide;hydrochloride', 's8988', 'AKOS016367775', 'CS-3877', 'AC-36741', 'BS-51391', 'HY-12646', 'EN300-123829', 'Z2768168164', ""(R,E)-2-amino-3-(1H-indol-3-yl)-N'-(quinoxalin-6-ylmethylene)propanehydrazidehydrochloride"", ""(2R)-2-amino-3-(1H-indol-3-yl)-N'-[(E)-(quinoxalin-6-yl)methylidene]propanehydrazide hydrochloride"", ""(2R)-2-amino-3-(1H-indol-3-yl)-N'-[(quinoxalin-6-yl)methylidene]propanehydrazide hydrochloride"", 'Rhosin', 'Rhosin (hydrochloride)', '1281870-42-5']"	358.154209	1.1649399999999994	both	mcebio	pluskal_mce_1D1_H5_id
UBHJFPVTEATUFS-UHFFFAOYSA-N	UBHJFPVTEATUFS	COc1cc(C(=O)Nc2cc(-c3nc4c(cc(N(C)C)cc4)[nH]3)c(Cl)cc2)cc(OC)c1	COc1cc(C(=O)Nc2cc(-c3nc4c(cc(N(C)C)cc4)[nH]3)c(Cl)cc2)cc(OC)c1	HhAntag	['HhAntag', '496794-70-8', 'N-(4-chloro-3-(5-(dimethylamino)-1H-benzo[d]imidazol-2-yl)phenyl)-3,5-dimethoxybenzamide', 'GLI1-mediated transcription inhibitor', 'N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-3,5-dimethoxybenzamide', 'N-(4-chloro-3-(6-(dimethylamino)-1H-benzo[d]imidazol-2-yl)phenyl)-3,5-dimethoxybenzamide', 'CHEMBL516246', 'HhAntag?', 'N-{4-chloro-3-[5-(dimethylamino)-1H-1,3-benzodiazol-2-yl]phenyl}-3,5-dimethoxybenzamide', 'SCHEMBL2157955', 'DTXSID90432730', 'EX-A812', 'HMS3741M07', 'BCP21219', 'WUA79470', 'BDBM50249520', 'MFCD27918645', 'AKOS032961100', 'CS-1233', 'NCGC00378698-01', 'HY-15412', 'DB-198878', 'F51668', 'A913873', 'Hh-Antag; Hh Antag;GLI1-mediated transcription inhibitor', 'J3.506.077D', 'Benzamide, N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-3,5-dimethoxy-', 'HhAntag', 'HhAntag', '496794-70-8']	450.145868	2.6696100000000005	both	mcebio	pluskal_mce_1D1_H5_id
GOVYBPLHWIEHEJ-UHFFFAOYSA-N	GOVYBPLHWIEHEJ	CN1CCc2c(C1)c1ccccc1n2Cc1ccc(C(=O)NO)cc1	CN1CCc2c(C1)c1ccccc1n2Cc1ccc(C(=O)NO)cc1	Tubastatin A	['Tubastatin A', '1252003-15-8', 'Tubastatin-A', 'Tubastatin A BASE', 'Tubastatin A (free base)', '2XTSOX1NF8', 'N-hydroxy-4-((2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)methyl)benzamide', 'Tubastatin A(free base)', 'UNII-2XTSOX1NF8', 'Tubastatin A (trifluoroacetate)', 'CHEMBL2018302', 'N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide', '1252003-15-8 (free base)', 'Benzamide, N-hydroxy-4-((1,2,3,4-tetrahydro-2-methyl-5H-pyrido(4,3-b)indol-5-yl)methyl)-', 'N-Hydroxy-4-((1,2,3,4-tetrahydro-2-methyl-5H-pyrido(4,3-b)indol-5-yl)methyl)benzamide', '4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide', 'TubaststinA HCl', 'N-Hydroxy-4-((2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl)benzamide', 'N-hydroxy-4-[(2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide', 'Benzamide, N-hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]-', 'N9W', 'MLS006011088', 'GTPL9702', 'SCHEMBL1057119', 'CHEBI:94186', 'EX-A685', 'GOVYBPLHWIEHEJ-UHFFFAOYSA-N', 'DTXSID701318079', 'HMS3656P20', 'HMS3744E15', 'BCP09011', 'CAC00315', 'BDBM50380399', 'HY-13271A', 'MFCD18071463', 's8049', 'AKOS027422742', 'Tubastatin A Trifluoroacetic Acid Salt', 'CCG-267860', 'CS-5376', 'SB19289', 'NCGC00263606-03', 'NCGC00263606-15', 'AS-16945', 'SMR004702876', 'FT-0700144', 'SW219287-2', 'US8748451, 6', 'J-690100', 'BRD-K00627859-001-01-5', 'Q27165946', '4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzenecarbohydroxamic acid', 'N-hydroxy-4-(2-methyl-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-ylmethyl)benzamide', '1-(4-{[2-(1H-Indazol-4-yl)-4-(4-morpholinyl)thieno[3,2-d]pyrimidin-6-yl]methyl}-1-piperazinyl)-6-methyl-5-heptene-1,4-dione', 'Tubastatin A Trifluoroacetate', 'DA-46698', 'EC-000.2473', 'N-Hydroxy-4-[(2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole-5-yl)methyl]benzamide', '1310693-92-5', 'Tubastatin A (Hydrochloride)', 'Tubastatin A HCl', 'Tubastatin A hydrochloride', 'UHCM2AYJVX', 'TSA HCl', 'N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide;hydrochloride', '4-((2-Methyl-3,4-dihydro-1H-pyrido(4,3-b)indol-5-yl)methyl)benzenecarbohydroxamic acid hydrochloride', 'Benzamide, N-hydroxy-4-((1,2,3,4-tetrahydro-2-methyl-5H-pyrido(4,3-b)indol-5-yl)methyl)-, hydrochloride (1:1)', 'n-hydroxy-4-((1,2,3,4-tetrahydro-2-methyl-5h-pyrido(4,3-b)indol-5-yl)methyl)benzamide hydrochloride', 'N-hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide hydrochloride', 'Benzamide, N-hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]-, hydrochloride (1:1)', 'Tubastatin A HCl salt', 'TubastatinAhydrochloride', 'UNII-UHCM2AYJVX', 'CHEMBL3770936', 'SCHEMBL18526698', 'EX-A686', 'BCP02887', 'MFCD20488052', 's2627', 'AKOS025290731', 'CCG-268318', 'CS-0498', 'AC-33156', 'AS-74931', 'HY-13271', 'N-hydroxy-4-((2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl)benzamide hydrochloride', 'BCP0726000311', 'FT-0700439', 'SW219287-1', 'T3687', 'Tubastatin A hydrochloride, >=98% (HPLC)', 'J-005934', 'J-523587', 'N-hydroxy-4-((2-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl)benzamide hydrochloride', 'N-Hydroxy-4-((2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)methyl)benzamide hydrochloride', 'N-HYDROXY-4-({2-METHYL-1H,2H,3H,4H,5H-PYRIDO[4,3-B]INDOL-5-YL}METHYL)BENZAMIDE HYDROCHLORIDE', 'Tubastatin A HCl; TSA HCl', 'Tubastatin A', 'Tubastatin A (Hydrochloride)', '1310693-92-5']	335.163377	2.14924	both	mcebio	pluskal_mce_1D1_H5_id
VJXAWOQPYMAEFQ-UHFFFAOYSA-N	VJXAWOQPYMAEFQ	Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1	Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1	GCN2-IN-6	['GCN2-IN-6', '2183470-09-7', 'N-(3-((2-Aminopyrimidin-5-yl)ethynyl)-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide', 'N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide', 'N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide', 'SCHEMBL21046694', 'AKOS040733236', 'MS-29020', 'HY-130240', 'CS-0105936', 'KA4', 'GCN2-IN-6', 'GCN2-IN-6', '2183470-09-7']	483.997523	2.3033400000000004	both	mcebio	pluskal_mce_1D1_H5_id
GPSQYTDPBDNDGI-UHFFFAOYSA-N	GPSQYTDPBDNDGI	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCNC3)c2ncn1	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCNC3)c2ncn1	Btk inhibitor 1	['Btk inhibitor 1', '1412418-47-3', '(Rac)-IBT6A', '3-(4-Phenoxy-phenyl)-1-piperidin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine', '3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine', '3-(4-phenoxyphenyl)-1-(3-piperidyl)pyrazolo[3,4-d]pyrimidin-4-ami ne', '(R)-4-Amino-3-(4-phenoxyphenyl)-1-(3-piperidyl)-1H-pyrazolo[3,4-d]pyrimidine', 'MFCD20482137', 'Btk Inhibitor 1 R-Enantiomer;(R)-3-(4-Phenoxyphenyl)-1-piperidin-3-ylpyrazolo [3,4-D]pyrimidin-4-ylamine', 'SCHEMBL1614098', 'GPSQYTDPBDNDGI-UHFFFAOYSA-N', 'BCP08041', 'AKOS030526498', 'CS-1800', 'SB17983', 'AC-28741', 'HY-13036', 'MS-26387', 'SY114940', 'DB-058780', 'DB-122400', 'A855281', 'A911002', '3-(4-phenoxyphenyl)-1-(piperidine-3-yl)-1H-pyrazolo[3,4-d]pyrimidine-4-amine', '3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Btk Inhibitor 1 R-Enantiomer;(R)-3-(4-Phenoxyphenyl)-1-iperidin-3-ylyrazolo [3,4-D]pyrimidin-4-ylamine', 'FT-0697186', 'Btk inhibitor 1', '(Rac)-IBT6A', '1412418-47-3']	386.185509	1.67843	positive	mcebio	pluskal_mce_1D1_H5_id
SYNDQCRDGGCQRZ-VXLYETTFSA-N	SYNDQCRDGGCQRZ	O=C(NN=Cc1cc(O)c(O)cc1)c1cc2ccccc2cc1O	O=C(N/N=C/c1cc(O)c(O)cc1)c1cc2ccccc2cc1O	Dynasore	"['Dynasore', '304448-55-3', 'Dynamin Inhibitor I, Dynasore', ""N'-(3,4-Dihydroxybenzylidene)-3-hydroxy-2-naphthohydrazide"", 'CHEMBL1209885', ""N'-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxynaphthalene-2-carbohydrazide"", 'N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide', 'Dynamin Inhibitor I', '2-Naphthalenecarboxylic acid, 3-hydroxy-, 2-[(3,4-dihydroxyphenyl)methylene]hydrazide', '3-Hydroxynaphthalene-2-carboxylic acid (3,4-dihydroxybenzylidene)hydrazide', 'DTXSID60420841', 'CHEBI:132754', 'BDBM50323460', 'HB1245', 'MFCD00292551', 's8047', 'AKOS000486035', 'AKOS026750233', 'CCG-267726', 'CS-1340', 'UPCMLD0ENAT5920180:001', 'NCGC00386289-03', 'AC-32834', 'AS-74080', 'HY-15304', 'EN300-97658', 'J-017955', 'Z49628777', ""N''-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthohydrazide"", ""N'-[(E)-(3,4-dihydroxyphenyl)methylene]-3-hydroxy-2-naphthohydrazide"", 'Dynamin Inhibitor I, Dynasore is known as a Dynamin I and Dynamin II inhibitor.', '3-Hydroxy-naphthalene-2-carboxylic acid (3,4-dihydroxy-benzylidene)-hydrazide monohydrate', 'STK028329', '3-Hydroxy-naphthalene-2-carboxylic acid (3,4-dihydroxy-benzylidene)-hydrazide', 'EC-000.2052', ""N'-[(E)-(3,4-dihydroxyphenyl)methylidene]-3-hydroxynaphthalene-2-carbohydrazide"", 'Dynasore', 'Dynasore', '304448-55-3']"	322.095357	0.7954299999999996	both	mcebio	pluskal_mce_1D1_H5_id
HDOUAPSDPPFIGT-UHFFFAOYSA-N	HDOUAPSDPPFIGT	COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2	COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2	Telomerase-IN-2	['Telomerase-IN-2', '1610878-54-0', '5,7-dimethoxy-3-[4-[4-(pyridine-4-carbonyl)piperazin-1-yl]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one', '3-(4-(4-Isonicotinoylpiperazin-1-yl)butoxy)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one', 'BCP32778', 'EX-A3368', 'AKOS040740194', 'MS-30876', 'HY-126482', 'CS-0104857', 'G17119', 'Telomerase-IN-2', 'Telomerase-IN-2', '1610878-54-0']	633.26863	1.7772800000000013	positive	mcebio	pluskal_mce_1D1_H5_id
AZHZVCGYOUJGQE-UHFFFAOYSA-N	AZHZVCGYOUJGQE	NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1c(O)cc(Cl)cc1	NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1c(O)cc(Cl)cc1	CREB inhibitor	['CREB inhibitor', '1433286-57-7', '3-(3-aminopropoxy)-N-(2-((3-((4-Chloro-2-hydroxyphenyl)carbamoyl)naphthalen-2-yl)oxy)ethyl)-2-naphthamide', 'CHEMBL3582491', 'SCHEMBL14932547', 'NSC762795', 'NSC-762795', 'J3.584.114H', 'N-(2-(3-(2-Hydroxy-4-chlorophenylcarbamoyl)-2-naphthyloxy)ethyl)-3-(3-aminopropoxy)naphthalene-2-carboxamide', '1433286-70-4', '666-15', '3-(3-Aminopropoxy)-N-[2-[[3-[[(4-chloro-2-hydroxyphenyl)amino]carbonyl]-2-naphthalenyl]oxy]ethyl]-2-naphthalenecarboxamideHydrochloride', '3-(3-Aminopropoxy)-N-[2-[[3-[[(4-chloro-2-hydroxyphenyl)amino]carbonyl]-2-naphthalenyl]oxy]ethyl]-2-naphthalenecarboxamide hydrochloride', '3-(3-Aminopropoxy)-N-(2-((3-((4-chloro-2-hydroxyphenyl)carbamoyl)naphthalen-2-yl)oxy)ethyl)-2-naphthamide hydrochloride', 'compound 3i (666-15)', 'CHEMBL3580934', 'BCP30425', 'CREB 666-15', 'EX-A3223', 's8846', 'AKOS027470247', 'CS-6499', 'AC-35711', 'MS-30781', 'HY-101120', 'D96112', 'CREB 66615; CREB 666 15;CREB 666-15;CREB inhibitor (666-15)', '3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]naphthalene-2-carboxamide;hydrochloride', 'CREB inhibitor', '666-15', '1433286-70-4']	583.187399	3.406600000000002	both	mcebio	pluskal_mce_1D1_H5_id
COFVZFLCAOUMJT-OAQYLSRUSA-N	COFVZFLCAOUMJT	COc1c(OC)cc2CN(C(=O)C(NCc3ccncc3)C(C)(C)C)CCc2c1	COc1c(OC)cc2CN(C(=O)[C@@H](NCc3ccncc3)C(C)(C)C)CCc2c1	TCS-OX2-29	['TCS-OX2-29', '372523-75-6', 'TCS OX2 29', 'CID 10408514', 'CHEMBL142009', '(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one', '(S)-1-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3,3-dimethyl-2-((pyridin-4-ylmethyl)amino)butan-1-one', '1-Butanone,1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-(4-pyridinylmethyl)amino-,(2S)-', 'compound 29 [PMID: 14643355]', 'KB-11822', 'KH2US47J8R', 'SCHEMBL264626', 'C23H31N3O3.2HCl', 'GTPL4038', 'Orexin antagonist TCS-OX2-29', 'TCS-OX 2-29', 'DTXSID801028419', 'EX-A1454', 'BDBM50136694', 'HB3225', 's6717', 'AKOS032944970', 'CS-5761', 'NCGC00370876-01', 'BS-17144', 'HY-100452', 'Q12747053', '(2S)-1-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-((4-pyridinylmethyl)amino)-1-butanone', '(2S)-1-(6,7-DIMETHOXY-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3,3-DIMETHYL-2-[(PYRIDIN-4-YLMETHYL)AMINO]BUTAN-1-ONE', '(2S)-1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3,3-dimethyl-2-[(4-pyridinylmethyl)amino]-1-butanone', '(2S)-2-(4-Pyridylmethylamino)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3,3-dimethylbutan-1-one', '(S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-[(pyridin-4-ylmethyl)-amino]-butan-1-one', '(S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one', '1-Butanone, 1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-((4-pyridinylmethyl)amino)-, (2S)-', 'Isoquinoline, 2-((2S)-3,3-dimethyl-1-oxo-2-((4-pyridinylmethyl)amino)butyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-', 'TCS-OX2-29', 'TCS-OX2-29', '372523-75-6']	397.236542	2.09905	positive	mcebio	pluskal_mce_1D1_H6_id
JQSHBVHOMNKWFT-UHFFFAOYSA-N	JQSHBVHOMNKWFT	c1cnc2cc3c(cc2n1)C1CNCC3C1	c1cnc2cc3c(cc2n1)C1CNCC3C1	Varenicline	['Varenicline', '249296-44-4', '6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene', 'Varenicline (INN)', 'CHEMBL556954', 'CP-526555', 'NCGC00247735-01', 'NCGC00247735-02', 'CHEMBL1396', 'SCHEMBL225687', '6,7,8,9-tetrahydro-6,10-methano-6H-pyrazino(2,3-h)benzazepine', '(6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline', 'DTXSID40861516', 'CP 526555; Champix; Chantix', 'BCP01413', 'BDBM50166908', 's6985', 'AKOS005145561', 'CS-0396', 'DB01273', 'SB17430', 'NCGC00247735-03', 'HY-10019', 'MS-23161', 'NS00000682', 'D08669', 'AB01568242_01', 'EN300-1695307', 'A849621', 'J-501695', 'Q56433825', '7,8,9,10-tetrahydro- 6,10-methano- 6H-pyrazino (2,3-h)(3) benzazepine', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino-[2,3-h][3]benzazepine', '5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-Triazatetracyclo[10.3.1.02, 11.04,9]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-Triazatetracyclo[10.3.1.02,11,04,9]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino[2,3-h][3]benzazepine(Varenicline)', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene; dihydrochloride', '7,8,9,10-tetrahydro-6h-6,10-methanoazepino[4,5-g]quinoxaline', 'DB-015064', '6,10-Methano-7,8,9,10-tetrahydro-1,4,8-triaza-6H-cyclohepta[b]naphthalene', '230615-23-3', 'Varenicline (Hydrochloride)', 'Varenicline hydrochloride', 'Varenicline dihydrochloride', 'DTXSID8048941', '6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 6,7,8,9-tetrahydro-, monohydrochloride', 'Varenicline HCl', 'DTXCID1028867', 'CAS-230615-23-3', 'CP 526555 hydrochloride', 'CHEMBL2358534', 'BCP16506', 'Tox21_112901', 's5022', 'CP 526555 hcl; Chantix; Champix', 'CP-526555-18 HCl', '7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline hydrochloride', 'AKOS005146499', 'Tox21_112901_1', 'CS-0828', 'HY-10020', 'MS-23508', '5,8,14-triazatetracyclo[10.3.1.0?,??.0?,?]hexadeca-2,4,6,8,10-pentaene hydrochloride', 'Varenicline', 'Varenicline (Hydrochloride)', '230615-23-3']	211.110947	1.2660599999999995	positive	mcebio	pluskal_mce_1D1_H6_id
PEKZLFZZBGBOPJ-UHFFFAOYSA-N	PEKZLFZZBGBOPJ	COc1c(OC)cc2c(Nc3c(C)cc(Oc4ccccc4)cc3)ncnc2c1	COc1c(OC)cc2c(Nc3c(C)cc(Oc4ccccc4)cc3)ncnc2c1	APS-2-79	['APS-2-79', '2002381-25-9', '6,7-dimethoxy-N-(2-methyl-4-phenoxyphenyl)quinazolin-4-amine', '6,7-Dimethoxy-~{n}-(2-Methyl-4-Phenoxy-Phenyl)quinazolin-4-Amine', 'SCHEMBL18153627', 'BDBM429286', 'BCP24938', 'CFD38125', 'EX-A3058', 'US10548897, Compound 21', 'AKOS032945002', 'CS-5869', 'AC-36965', 'MS-26409', 'HY-100627', 'F85435', 'A935072', 'Q27456559', '6,7-Dimethoxy-N-(2-methyl-4-phenoxyphenyl)-4-quinazolinamine', '6U7', 'APS-2-79', 'APS-2-79', '2002381-25-9']	387.158292	2.39733	both	mcebio	pluskal_mce_1D1_H6_id
XKVNBCMGEUDKNP-UHFFFAOYSA-N	XKVNBCMGEUDKNP	O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc12	O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc12	1313738-90-7	['1313738-90-7', 'PGMI-004A', '3,4-Dihydroxy-9,10-dioxo-N-(4-(trifluoroMethyl)phenyl)-9,10-dihydroanthracene-2-sulfonaMide', '3,4-Dihydroxy-9,10-dioxo-N-(4-(trifluoromethyl)-phenyl)-9,10-dihydroanthracene-2-sulfonamide', 'CHEMBL3335789', '3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide', 'Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, methyl ester, (11b,12a,15b)-', 'XKVNBCMGEUDKNP-UHFFFAOYSA-N', '3,4-DIHYDROXY-9,10-DIOXO-N-[4-(TRIFLUOROMETHYL)PHENYL]-9,10-DIHYDROANTHRACENE-2-SULFONAMIDE', 'SCHEMBL14860990', 'DTXSID00735062', 'BDBM50103572', 'MFCD19443927', 'AKOS015949221', '3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide', '2-Anthracenesulfonamide, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]-', 'AC-37086', 'HY-101143', 'CS-0020907', 'FT-0685095', 'W-205358', '8KX', '1313738-90-7', 'PGMI-004A', '1313738-90-7']	463.033743	2.00581	negative	mcebio	pluskal_mce_1D1_H6_id
ABZSPJVXTTUFAA-UHFFFAOYSA-N	ABZSPJVXTTUFAA	CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1	CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1	849234-64-6	['849234-64-6', 'BRD-6929', '4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide', 'Merck60', '4-acetamido-N-(2-amino-5-(thiophen-2-yl)phenyl)benzamide', 'N-[2-amino-5-(thiophen-2-yl)phenyl]-4-acetamidobenzamide', '4-(Acetylamino)-N-[2-Amino-5-(Thiophen-2-Yl)phenyl]benzamide', '4ly1', 'benzamide-type inhibitor, 19', 'CHEMBL235842', 'JQ12', 'SCHEMBL1067833', 'BDBM19423', 'CHEBI:95226', 'BRD6929', 'EX-A3686', 'ZIB23464', 'AKOS016354370', 'HY-100719', 'CS-0020169', 'G13877', 'BRD-K04466929-001-01-0', 'BRD-K04466929-001-04-4', 'Q27167052', '4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl) benzamide', '20Y', 'N-[2-Amino-5-(2-thienyl)phenyl]-4-(acetylamino)benzamide', '849234-64-6', 'BRD-6929', '849234-64-6']	351.104148	2.6314400000000004	both	mcebio	pluskal_mce_1D1_H6_id
KNLVLWZENYQYRT-MRXNPFEDSA-N	KNLVLWZENYQYRT	CC1(c2ncncc2F)NC(=O)c2c1ccc(-c1c[nH]nc1)c2	C[C@@]1(c2ncncc2F)NC(=O)c2c1ccc(-c1c[nH]nc1)c2	1627696-51-8	['1627696-51-8', 'LY-3177833', 'LY3177833', '(3R)-3-(5-fluoropyrimidin-4-yl)-3-methyl-6-(1H-pyrazol-4-yl)-2H-isoindol-1-one', '(3R)-3-(5-Fluoro-4-pyrimidinyl)-2,3-dihydro-3-methyl-6-(1H-pyrazol-4-yl)-1H-isoindol-1-one', '(R)-3-(5-fluoropyrimidin-4-yl)-3-methyl-6-(1H-pyrazol-4-yl)isoindolin-1-one', 'PZU987ZDK2', 'SCHEMBL16035247', 'LY3143921 FREE BASE', 'BCP18307', 'CQC69651', 'EX-A1058', 'MFCD30533280', 'NSC793585', 'CS-6210', 'NSC-793585', 'SB19764', 'AC-36227', 'MS-24490', 'HY-100023', 'LY 3177833', 'LY-3143921', 'F17405', 'A919431', '4-(pyridin-4-oxy)-3-(3,3-difluorocyclobutyl)-pyrazole', '1H-Isoindol-1-one, 3-(5-fluoro-4-pyrimidinyl)-2,3-dihydro-3-methyl-6-(1H-pyrazol-4-yl)-, (3R)-', 'A16325', '1627696-51-8', 'LY3177833', '1627696-51-8']	309.102588	1.4685499999999998	positive	mcebio	pluskal_mce_1D1_H6_id
AOZPVMOOEJAZGK-UHFFFAOYSA-N	AOZPVMOOEJAZGK	CCN1CCN(Cc2c(C(F)(F)F)cc(C(=O)Nc3cc(Oc4cc5c(cc4)NC(=O)C5)c(C)cc3)cc2)CC1	CCN1CCN(Cc2c(C(F)(F)F)cc(C(=O)Nc3cc(Oc4cc5c(cc4)NC(=O)C5)c(C)cc3)cc2)CC1	DDR1-IN-1	['DDR1-IN-1', '1449685-96-4', '4-[(4-Ethylpiperazin-1-Yl)methyl]-N-{4-Methyl-3-[(2-Oxo-2,3-Dihydro-1h-Indol-5-Yl)oxy]phenyl}-3-(Trifluoromethyl)benzamide', 'DDR-IN-1', '4-((4-Ethylpiperazin-1-yl)methyl)-N-(4-methyl-3-(2-oxoindolin-5-yloxy)phenyl)-3-(trifluoromethyl)benzamide', '4-((4-ethylpiperazin-1-yl)methyl)-N-(4-methyl-3-((2-oxoindolin-5-yl)oxy)phenyl)-3-(trifluoromethyl)benzamide', 'Benzamide, N-[3-[(2,3-dihydro-2-oxo-1H-indol-5-yl)oxy]-4-methylphenyl]-4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)-', '4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide', '4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]-N-{4-METHYL-3-[(2-OXO-1,3-DIHYDROINDOL-5-YL)OXY]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE', 'GTPL9354', 'CHEMBL3421914', 'AOZPVMOOEJAZGK-UHFFFAOYSA-N', 'AOZPVMOOEJAZGK-UHFFFAOYSA-O', 'CHEBI:189867', 'BDBM104009', 'DDR1-IN 1; DDR1-IN1', 'BCP10994', 'EX-A1313', 's7498', 'AKOS030526551', 'CCG-270013', 'SB19064', 'NCGC00378613-03', 'AC-35997', 'BD165965', 'HY-13979', 'MS-30098', 'A900554', 'Q27459290', 'N-(3-(2-oxoindolin-5-yloxy)-4-methylphenyl)-4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide', 'N-[3-[(2,3-dihydro-2-oxo-1H-indol-5-yl)oxy]-4-methylphenyl]-4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)benzamide', 'J3.552.499A', 'N-[3-[(2-Oxoindoline-5-yl)oxy]-4-methylphenyl]-3-(trifluoromethyl)-4-[(4-ethylpiperazino)methyl]benzamide', 'DDR1-IN-1', 'DDR1-IN-1', '1449685-96-4']	552.234826	3.7309300000000025	both	mcebio	pluskal_mce_1D1_H6_id
BNTANBUTBDVIHY-UHFFFAOYSA-N	BNTANBUTBDVIHY	COc1cc2c(cc1)n(C(C)=O)cc2C(=O)Nc1c(F)ccc(C(=O)OC(C)(C)C)c1	COc1cc2c(cc1)n(C(C)=O)cc2C(=O)Nc1c(F)ccc(C(=O)OC(C)(C)C)c1	CBP/p300-IN-1	['CBP/p300-IN-1', 'CBP/EP300-IN-1', '2443789-32-8', 'tert-butyl 3-[(1-acetyl-5-methoxyindole-3-carbonyl)amino]-4-fluorobenzoate', 'tert-Butyl3-(1-acetyl-5-methoxy-1H-indole-3-carboxamido)-4-fluorobenzoate', 'AKOS040759100', 'MS-27519', 'HY-111420', 'CS-0040566', 'F88723', 'CBP/p300-IN-1', 'CBP/p300-IN-1', '2443789-32-8']	426.1591	3.2758400000000014	both	mcebio	pluskal_mce_1D1_H6_id
OBGKRTYDTRUMGO-RFNYNIMXSA-N	OBGKRTYDTRUMGO	CCCc1ccc(-c2ccc(N(CC(N)C(C)CC)C(=O)C3CC3c3ccccn3)cc2)cc1	CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1	(1R,2R)-2-PCCA	"['(1R,2R)-2-PCCA', 'CHEMBL3401461', 'compound 2 [PMID: 24793972]', '(1R,2R)-N-[(2S,3S)-2-azanyl-3-methyl-pentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide', 'PMID24793972C2', 'GTPL7798', 'SCHEMBL2517650', 'OBGKRTYDTRUMGO-RFNYNIMXSA-N', 'BDBM50065915', 'HY-100013A', 'CS-0022096', 'EN300-7438099', 'Q27076537', ""(1r,2r)-2-(pyridin-2-yl)cyclopropanecarboxylic acid ((2s,3s)-2-amino-3-methylpentyl)-(4'-propylbiphenyl-4-yl)amide"", ""(1R,2R)-2-pyridin-2-yl-cyclopropanecarboxylic acid ((2S,3S)-2-amino-3-methyl-pentyl)-(4'-propyl-biphenyl-4-yl)-amide"", '(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide', ""(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-{4'-propyl-[1,1'-biphenyl]-4-yl}-2-(pyridin-2-yl)cyclopropane-1-carboxamide"", '1287205-42-8', 'J5F', '1609563-71-4', '(1R,2R)-2-PCCA(hydrochloride)', '(1R,2R)-2-PCCA (hydrochloride)', '(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;dihydrochloride', '(1R,2R)-2-PCCA2HCl', '(1R,2R)-2-PCCA 2HCl', 'AT32830', 'HY-100013A1', 'MS-29781', 'CS-0044244', '(1R,2R)-2-PCCA 2HCl 1609563-71-4', 'Z3417458862', '(1R,2R)-2-PCCA', '(1R,2R)-2-PCCA(hydrochloride)', '1609563-71-4']"	455.293663	5.341150000000005	positive	mcebio	pluskal_mce_1D1_H6_id
VFSGAZRYSCNFDF-UHFFFAOYSA-N	VFSGAZRYSCNFDF	COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1	COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1	gamma-secretase modulator 1	['gamma-secretase modulator 1', '1172637-87-4', '4,5,6,7-Tetrahydro-N-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-4-phenyl-2-benzothiazolamine', 'N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine', 'VFSGAZRYSCNFDF-UHFFFAOYSA-N', 'SCHEMBL1616912', 'CHEMBL1915569', 'DTXSID90655321', 'XWB63787', 'AKOS030526283', 'CS-0329', 'NCGC00378743-01', 'HY-10043', 'MS-27256', 'DB-262709', 'F83676', 'A908573', '[3-Methoxy-4-(4-methyl-imidazol-1-yl)-phenyl]-(4-phenyl-4,5,6,7-tetrahydro-benzothiazol-2-yl)-amine', 'N-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine', '2-Benzothiazolamine, 4,5,6,7-tetrahydro-N-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-4-phenyl-', 'gamma-secretase modulator 1 (hydrochloride)', 'HY-10043A', 'CS-0107601', 'gamma-secretase modulator 1 hydrochloride (1172637-87-4 free base)', 'gamma-secretase modulator 1', 'gamma-secretase modulator 1 (hydrochloride)', None]	416.167082	4.225140000000003	both	mcebio	pluskal_mce_1D1_H6_id
CTTSUGRYXUPYIO-UHFFFAOYSA-N	CTTSUGRYXUPYIO	CCOC(=O)c1cnc(NC2(c3ccccc3)CC2)nc1	CCOC(=O)c1cnc(NC2(c3ccccc3)CC2)nc1	1598426-03-9	['1598426-03-9', 'CG347B', '2-(1-Phenyl-cyclopropylamino)-pyrimidine-5-carboxylic acid ethyl ester', 'Ethyl 2-((1-phenylcyclopropyl)amino)pyrimidine-5-carboxylate', 'ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate', '2-[(1-Phenylcyclopropyl)amino]-5-pyrimidinecarboxylic acid ethyl ester', 'SCHEMBL16626820', 'CG347B?', 'EX-A1520', 'MFCD28347705', 'AKOS037648918', 'AC-35633', 'BS-16024', 'DB-100962', 'HY-135890', 'CS-0116051', 'D81273', '1598426-03-9', 'CG347B', '1598426-03-9']	283.132077	2.26447	positive	mcebio	pluskal_mce_1D1_H7_id
ZFBHXVOCZBPADE-SSEXGKCCSA-N	ZFBHXVOCZBPADE	Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl	Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl	S63845	['S63845', '1799633-27-4', '(R,R)-S63845', 'CHEMBL4439276', '(2~{r})-2-[5-[3-Chloranyl-2-Methyl-4-[2-(4-Methylpiperazin-1-Yl)ethoxy]phenyl]-6-(5-Fluoranylfuran-2-Yl)thieno[2,3-D]pyrimidin-4-Yl]oxy-3-[2-[[2-[2,2,2-Tris(Fluoranyl)ethyl]pyrazol-3-Yl]methoxy]phenyl]propanoic Acid', '(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid', '(R)-2-((5-(3-chloro-2-methyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl)oxy)-3-(2-((1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)methoxy)phenyl)propanoic acid', '(2R)-2-[(5-{3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl)oxy]-3-(2-{[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy}phenyl)propanoic acid', 'C39H37ClF4N6O6S', 'SCHEMBL21539607', 'ZFBHXVOCZBPADE-SSEXGKCCSA-N', 'EX-A1632', 'BDBM50519614', 'NSC798846', 's8383', 'AKOS040758739', 'CS-6420', 'HY-100741C', 'NSC-798846', 'AC-33611', 'HY-100741', 'CS-0127539', 'Q27868429', '(R)-2-((S)-5-(3-chloro-2-methyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yloxy)-3-(2-((1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)methoxy)phenyl)propanoic acid', '70R', 'S-63845', 'J3.589.270B', 'S63845', 'S63845', '1799633-27-4']	828.211994	5.018100000000004	both	mcebio	pluskal_mce_1D1_H7_id
RDONXGFGWSSFMY-UHFFFAOYSA-N	RDONXGFGWSSFMY	CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1	CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1	Mivebresib	['Mivebresib', '1445993-26-9', 'ABBV-075', 'ABBV075', 'N-(4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl)ethanesulfonamide', 'Mivebresib [INN]', 'Mivebresib [USAN]', 'ABBV 075', 'VR86R11J7J', 'MFCD30377200', 'N-[4-(2,4-Difluorophenoxy)-3-(6-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl)phenyl]ethanesulfonamide', 'N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide', 'Ethanesulfonamide, N-(4-(2,4-difluorophenoxy)-3-(6,7-dihydro-6-methyl-7-oxo-1H-pyrrolo(2,3-C)pyridin-4-yl)phenyl)-', 'Ethanesulfonamide, N-[4-(2,4-difluorophenoxy)-3-(6,7-dihydro-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-', 'N-(4-(2,4-Difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro- 1H-pyrrolo(2,3-C)pyridin-4-yl)phenyl)ethanesulfonamide', '8NG', 'Mivebresib(ABBV-075', 'Mivebresib (USAN/INN)', 'Mivebresib [USAN:INN]', 'Mivebresib(ABBV-075?', 'Mivebresib; ABBV-075', 'ABBV-075 (Mivebresib)', 'Mivebresib (ABBV-075)', 'MIVEBRESIB [WHO-DD]', 'UNII-VR86R11J7J', 'GTPL9117', 'CHEMBL3987016', 'SCHEMBL15068241', 'RDONXGFGWSSFMY-UHFFFAOYSA-N', 'BDBM220447', 'AMY16732', 'BCP18592', 'EX-A1082', 'NSC793103', 's8400', 'AKOS030628486', 'CCG-269326', 'CS-5815', 'NSC-793103', 'SB19768', 'Example 36 [WO2013097601]', 'AC-29897', 'AS-75006', 'BA166577', 'SY347011', 'HY-100015', 'D11479', 'US9296741, 36', 'A857556', 'Q27291978', 'N-[4-(2,4-difluorophenoxy)-3-{6-methyl-7-oxo-1H,6H,7H-pyrrolo[2,3-c]pyridin-4-yl}phenyl]ethane-1-sulfonamide', 'Mivebresib', 'Mivebresib', '1445993-26-9']	459.106434	3.151720000000001	both	mcebio	pluskal_mce_1D1_H7_id
NSMOZFXKTHCPTQ-UHFFFAOYSA-N	NSMOZFXKTHCPTQ	COc1c(CNc2nc(F)c(Cc3c[nH]c4ncc(C)cc34)cc2)cc(F)cn1	COc1c(CNc2nc(F)c(Cc3c[nH]c4ncc(C)cc34)cc2)cc(F)cn1	1303420-67-8	['1303420-67-8', 'PLX5622', '6-Fluoro-N-((5-fluoro-2-methoxypyridin-3-yl)methyl)-5-((5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)pyridin-2-amine', 'PLX5622 free base', 'PLX-5622', '6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine', '16A8IGR8L7', '5-fluoro-N-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-2-methoxy-3-pyridinemethanamine', '3-Pyridinemethanamine, 5-fluoro-N-(6-fluoro-5-((5-methyl-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-2-pyridinyl)-2-methoxy-', '5-Fluoro-N-(6-fluoro-5-((5-methyl-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-2-pyridinyl)-2-methoxy-3-pyridinemethanamine', '6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-({5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)pyridin-2-amine', 'UNII-16A8IGR8L7', 'GTPL9105', 'SCHEMBL1886955', 'CHEMBL3639728', 'C21H19F2N5O', 'BDBM174948', 'BCP31350', 'EX-A3165', 'PLX 5622', 's8874', 'ZB1607', 'AKOS037648617', 'PLX-5622; PLX 5622', 'AC-36343', 'BS-14884', 'HY-114153', 'CS-0077157', 'D81215', 'US9096593, P-2049', 'A930097', 'MFCD32201039', '1303420-67-8', 'PLX5622', '1303420-67-8']	395.155767	2.6607400000000005	positive	mcebio	pluskal_mce_1D1_H7_id
DOEOECWDNSEFDN-UHFFFAOYSA-N	DOEOECWDNSEFDN	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	Almonertinib	['Almonertinib', 'HS-10296', '1899921-05-1', 'Aumolertinib', 'Ameile', 'Egfr T790M inhibitor HS-10296', 'Aumolertinib [USAN]', 'HS-10297', 'N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide', 'CHEMBL4761468', 'EQ143', 'T4RS462G19', 'EQ-143', 'HS-10206', '2-Propenamide, N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-', 'N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide', 'Hs 10296', 'Aumolertinib [WHO-DD]', 'AUMOLERTINIB [INN]', 'UNII-T4RS462G19', 'SCHEMBL17683063', 'GTPL11136', 'GLXC-26972', 'EX-A3721', 'ZAD92105', 'HS 10296 [WHO-DD]', 'BDBM50557548', 's8817', 'WHO 11295', 'AKOS040758756', 'AT30756', 'HS10296', 'AS-84436', 'example 26 [WO2016054987A1]', 'HY-112823', 'CS-0066162', 'HS-10296 hydrochloride', '2134096-03-8', 'Almonertinib (hydrochloride)', 'ALMONERTINIB HYDROCHLORIDE', 'N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide hydrochloride', 'N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;hydrochloride', 'MFCD31807629', 'AKOS040758785', 'HY-112823B', 'MS-30200', 'CS-0080793', 'D81089', 'HS-10296 (hydrochloride)', 'Almonertinib', 'Almonertinib (hydrochloride)', '2134096-03-8']	525.285223	2.5144100000000007	positive	mcebio	pluskal_mce_1D1_H7_id
KNBWKJBQDAQARU-UHFFFAOYSA-N	KNBWKJBQDAQARU	O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2	O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2	trans-AUCB	['trans-AUCB', '885012-33-9', 't-AUCB', 'trans-ACUB', 'CHEMBL242459', 'CHEMBL244405', 'trans-4-[4-(3-adamantan-1-yl-ureido)-cyclohexyloxy]-benzoic acid', 'Urea-based compound, 21', '4-[(Trans-4-{[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Ylcarbamoyl]amino}cyclohexyl)oxy]benzoic Acid', '3wke', 'AUB', 'Urea-based compound, 20', 'MLS002415558', 'SCHEMBL653866', 'SCHEMBL653867', 'SCHEMBL14150188', 'SCHEMBL18464995', 'SCHEMBL18465002', 'SCHEMBL24617188', 'BDBM25739', '4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid', 'HMS2202J19', 'HMS3350A02', 'EX-A7729', 'BDBM50217439', 'BDBM50217448', 'AKOS040742774', 'MS-27128', 'SMR001339073', 'HY-113974', 'CS-0064805', 'G60964', 'Q27458076', 'cis-4-[4-(3-adamantan-1-ylureido)cyclohexyloxy]benzoic acid', 'trans-4-[4-(3-adamantan-1-ylureido)cyclohexyloxy]benzoic acid', '4-({4-[(adamantan-1-ylcarbamoyl)amino]cyclohexyl}oxy)benzoic acid', '4-{[(1r,4r)-4-{[(adamantan-1-yl)carbamoyl]amino}cyclohexyl]oxy}benzoic acid', 't-AUCBt-AUCB', '1-(Adamantane-1-yl)-3-[4beta-(4-carboxyphenoxy)cyclohexane-1alpha-yl]urea', 'trans-AUCB', 'trans-AUCB', '885012-33-9']	412.236208	3.825680000000003	negative	mcebio	pluskal_mce_1D1_H7_id
IPESYYFOXATSFJ-UHFFFAOYSA-N	IPESYYFOXATSFJ	CC(c1ccc(-c2cn3ncc(-c4ccc(S(N)(=O)=O)c5ccccc45)c3nc2)cc1)N1CCCC1	CC(c1ccc(-c2cn3ncc(-c4ccc(S(N)(=O)=O)c5ccccc45)c3nc2)cc1)N1CCCC1	ALK2-IN-2	['ALK2-IN-2', '2254409-25-9', 'CHEMBL4283638', '4-[6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide', 'BDBM50466183', 'AKOS040732412', 'MS-29238', 'HY-112815', 'CS-0065740', 'G16754', 'ALK2-IN-2', 'ALK2-IN-2', '2254409-25-9']	497.188546	3.4553100000000025	positive	mcebio	pluskal_mce_1D1_H7_id
DBNZTRPIBJSUIX-AATRIKPKSA-N	DBNZTRPIBJSUIX	CC(C)Oc1ccc(-n2cnc3c2ccc(C=Cc2ccc(C(C)(C)O)cc2)c3)cc1	CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1	(E)-LHF-535	['(E)-LHF-535', 'SCHEMBL15201606', 'AKOS040733055', 'HY-112762A', 'MS-27129', 'CS-0096146', 'G16839', '2-[4-[(E)-2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]propan-2-ol', '(E)-LHF-535', '(E)-LHF-535', None]	412.215078	4.9655300000000056	positive	mcebio	pluskal_mce_1D1_H7_id
ADHHOUXZPBYYSU-UHFFFAOYSA-N	ADHHOUXZPBYYSU	CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C	CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C	VTP50469	['VTP50469', '2169916-18-9', 'VTP-50469', '5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide', 'SCHEMBL19693536', 'SCHEMBL19693537', 'SCHEMBL19693730', 'EX-A4291', 'AKOS040740561', 'AC-36546', 'MS-30855', 'HY-114162', 'CS-0077527', 'F82310', '5-fluoro-2-[4-[7-[[4-(methanesulfonamido)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide', '5-fluoro-N,N-diisopropyl-2-((4-(7-((4-(methylsulfonamido)cyclohexyl)methyl)-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl)oxy)benzamide', 'OP4', 'VTP50469', 'VTP50469', '2169916-18-9']	630.336353	3.3170600000000023	both	mcebio	pluskal_mce_1D1_H7_id
SOPPBXUYQGUQHE-UHFFFAOYSA-N	SOPPBXUYQGUQHE	C1=CCC(c2cnccc2)NC1	C1=CCC(c2cnccc2)NC1	(R,S)-ANATABINE	"['(R,S)-ANATABINE', '2743-90-0', ""1,2,3,6-Tetrahydro-2,3'-bipyridine"", 'D,L-Anatabine', '3-(1,2,3,6-tetrahydropyridin-2-yl)pyridine', 'MFCD00078278', '(+/-)-Anatabine', '(D,L)-Anatabine', ""(+/-)-1,2,3,6-Tetrahydro-2,3'-bipyridine"", 'SCHEMBL229516', 'CHEMBL5185560', 'SCHEMBL26383447', 'DTXSID30294036', 'DTXSID90862230', 'SOPPBXUYQGUQHE-UHFFFAOYSA-N', 'AKOS005256284', 'HY-126047A', 'SB17373', 'AC-35717', 'MS-20126', 'SY067639', 'CS-0090566', 'FT-0605182', 'FT-0662154', 'FT-0662155', 'FT-0662156', 'NS00018307', ""(+-)-1,2,3,6-tetrahydro-2,3'-bipyridine"", 'C90150', 'A905883', 'W-202155', ""(2RS)-1,2,3,6-Tetrahydro-2,3'-bipyridyl ((RS)-Anatabine)"", 'rac-Anatabine', 'DB-047221', '(R,S)-ANATABINE', '(R,S)-Anatabine', '2743-90-0']"	160.100048	1.61749	positive	mcebio	pluskal_mce_1D1_H8_id
PYNXFZCZUAOOQC-UTKZUKDTSA-N	PYNXFZCZUAOOQC	CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	Sacubitril	"['Sacubitril', '149709-62-6', 'AHU-377', 'AHU377', 'AHU 377', ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoic acid"", '17ERJ0MKGI', 'C24H29NO5', '4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid', '3-{[(2S,4R)-5-Ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl}propanoic acid', '(2R,4S)-5-(biphenyl-4-yl)-4-((3-carboxypropionyl)amino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, gamma-[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,gammaS)-"", 'Sacubitril [USAN:INN]', 'UNII-17ERJ0MKGI', 'Neparvis', 'MFCD00920862', 'SACUBITRIL [MI]', 'SACUBITRIL [INN]', 'SACUBITRIL [JAN]', 'SACUBITRIL [USAN]', 'SACUBITRIL [WHO-DD]', 'Sacubitril (JAN/USAN/INN)', 'GTPL7857', 'SCHEMBL2707112', 'CHEMBL3137301', 'SACUBITRIL [ORANGE BOOK]', 'DTXSID20164370', 'CHEBI:134714', 'PYNXFZCZUAOOQC-UTKZUKDTSA-N', 'ENTRESTO COMPONENT SACUBITRIL', 'AKOS027321509', 'AM85599', 'DB09292', 'SACUBITRIL COMPONENT OF ENTRESTO', 'NCGC00387800-02', '4-(((2S,4R)-1-([1,1-biphenyl]-4-yl)-5-ethoxy-4-Methyl-5-oxopentan-2-yl)aMino)-4-oxobutanoic acid', 'AC-28899', ""alpha-ethyl (alphaR,gammaS)-gamma-<(3-carboxy-1-oxopropyl)amino>-alpha-methyl<1,1'-biphenyl>-4-pentanoate"", 'AS-16703', 'HY-15407', 'NS00069205', 'D10225', 'EN300-303419', 'J-008612', 'Q17811448', '(2R,4S)-5-biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid ethyl ester', '(2R,4S)-5-Biphenyl-4-yl-4-(3-carboxypropionylamino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, -[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,S)-"", ""3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoic acid"", ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoicacid"", '(2R,4S)-5-(biphenyl-4-yl)-4-((3-carboxypropionyl) amino)-2-methylpentanoic acid ethyl ester', '(alphaR,gammaS)-gamma-[(3-Carboxy-1-oxopropyl)amino]-alpha-methyl-4-biphenylpentanoic acid alpha-ethyl ester', 'Sacubitril', 'Sacubitril', '149709-62-6']"	411.204573	3.4002700000000017	both	mcebio	pluskal_mce_1D1_H8_id
OBMNJSNZOWALQB-NCQNOWPTSA-N	OBMNJSNZOWALQB	C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	Grazoprevir	['Grazoprevir', 'MK-5172', '1350514-68-9', 'MK5172', 'Grazoprevir [INN]', 'MK-5172 ANHYDROUS', 'Grazoprevir anhydrous', 'MK 5172', 'Grazoprevir monohydrate', 'MK-5172 MONOHYDRATE', '8YE81R1X1J', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(33R,35S,91R,92R,5S)-5-(tert-butyl)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxamide', 'UNII-8YE81R1X1J', 'GRAZOPREVIR [MI]', 'MK-5172; Grazoprevir', 'GRAZOPREVIR [WHO-DD]', 'SCHEMBL2175313', 'CHEMBL2063090', 'C38H50N6O9S', 'GTPL11573', 'DTXSID50159234', 'CHEBI:132975', 'OBMNJSNZOWALQB-NCQNOWPTSA-N', 'EX-A2253', 'BDBM50485492', 's3728', 'AKOS030253227', 'CCG-270451', 'CS-1374', 'DB11575', 'GRAZOPREVIR COMPONENT OF ZEPATIER', 'ino[11,12-b]quinoxaline-8-carboxamide', 'ZEPATIER COMPONENT OF GRAZOPREVIR', 'NCGC00378916-02', 'AC-29227', 'AS-55861', 'HY-15298', 'MK-5172?', 'NS00073062', 'D82934', 'A887766', 'EN300-19880554', 'Zepatier [elbasvir (NS5A inhibitor) + grazoprevir]', 'Q19786991', 'Z2608566420', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0(3),(1)(2).0?,(1)?.0(1)?,(2)?]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0?,??.0?,??.0??,??]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(1R,2S)-N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-cyclopropanecarboxamide, cyclic (1-->2)-ether;MK-5172', '1356446-42-8', 'CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, (1R,2S)-', 'oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec', '1206524-86-8', 'Grazoprevir potassium salt', 'Grazoprevir potassium', 'MK 5172 potassium salt', 'potassium;[(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-cyclopropylsulfonylazanide', 'MK-5172 (potassium salt)', 'MK-5172 potassium salt', 'MK 5172 potassium', 'SCHEMBL2172468', 'CHEMBL2063078', 'HY-15298A', 'CS-1375', 'AC-35549', 'A927503', 'Potassium (cyclopropylsulfonyl){[(1R,2S)-1-({[(1R,18R,20R,24S,27S)-7-methoxy-24-(2-methyl-2-propanyl)-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5, 7,9,11-pentaen-27-yl]carbonyl}amino)-2-vinylcyclopropyl]carbonyl}azanide', 'Grazoprevir', 'Grazoprevir potassium salt', '1206524-86-8']	766.335998	1.893950000000004	both	mcebio	pluskal_mce_1D1_H8_id
GPSQYTDPBDNDGI-MRXNPFEDSA-N	GPSQYTDPBDNDGI	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCNC3)c2ncn1	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn([C@@H]3CCCNC3)c2ncn1	1022150-12-4	['1022150-12-4', '(R)-3-(4-Phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Btk inhibitor 1 R enantiomer', 'IBT6A', 'NR6GN4MC2R', 'Ibrutinib N-desacryloyl impurity', 'UNII-NR6GN4MC2R', 'Btk Inhibitor 1 R-Enantiomer', 'Btk inhibitor 1 (R enantiomer)', '3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine', '(R)-3-(4-Phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine', '1H-Pyrazolo(3,4-d)pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3R)-3-piperidinyl-', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3R)-3-piperidinyl-', 'C22H22N6O', 'MFCD20482137', 'SCHEMBL1614096', 'GPSQYTDPBDNDGI-MRXNPFEDSA-N', 'AMY19226', 'EX-A3594', 'HY-13036A', 'AKOS024462875', 'DS-7364', 'Ibrutinib metabolite PCI-7503 (M23)', 'NCGC00378594-02', 'BP-27839', 'F10530', '(R)-3-(4-phenoxy phenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '(R)-3-(4-PHENOXYPHENYL)-1-(PIPERIDIN-3-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AM INE', '1022150-12-4', 'IBT6A', '1022150-12-4']	386.185509	1.67843	positive	mcebio	pluskal_mce_1D1_H8_id
DWJXYEABWRJFSP-XOBRGWDASA-N	DWJXYEABWRJFSP	CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC(C(=O)OC(C)(C)C)c1ccccc1	C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1	dapt	['dapt', '208255-80-5', 'DAPT (GSI-IX)', 'GSI-IX', 'gamma-Secretase Inhibitor IX', 'C23H26F2N2O4', 'tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate', 'CHEBI:86193', 'DAPT (GMP)', '(S)-tert-butyl 2-((S)-2-(2-(3,5-difluorophenyl)acetamido)propanamido)-2-phenylacetate', 'CHEMBL255682', 'MFCD04974585', 'Glycine, N-[2-(3,5-difluorophenyl)acetyl]-L-alanyl-2-phenyl-, 1,1-dimethylethyl ester, (2S)-', 'tert-butyl (S)-2-((S)-2-(2-(3,5-difluorophenyl)acetamido)propanamido)-2-phenylacetate', 'LY-374973', 'DAPT (peptide)', 'GSI IX', 'N-(2FPhAc)Ala-phenyl-Gly t-butyl ester', 'DAPT,GSI-IX', 'N-[N-(3,5-Difluorophenacetyl-L-alanyl)]-S-phenylglycine t-Butyl Ester', 'MLS006010075', 'SCHEMBL1360313', 'GTPL11363', 'DTXSID00415519', 'EX-A324', 'HMS3413L17', 'HMS3677L17', 'HMS3884P09', 'BDBM50478375', 'HB3345', 'HY-13027G', 'N-(N-(3,5-difluorophenacetyl)alanyl)phenylglycine tert-butyl ester', 's2215', 'AKOS024457209', 'N-[N-(3,5-Difluorophenacetyl)-L-alanyl]-S-phenylglycine t-butyl ester', 'CCG-264944', 'CS-0264', 'MRF-0000012', 'NCGC00167803-03', '(3,5-Difluorophenylacetyl)-Ala-Phg-OtBu', 'AC-23163', 'AS-19399', 'HY-13027', 'SMR004701228', 'CS-0622775', 'D4257', 'SW219339-1', 'AB01566837_01', 'J-013656', 'J-524356', 'Q27158972', '(3,5-Difluorophenylacetyl)-L-alanyl-L-2-phenylglycine tert-Butyl Ester', 'n-(n-(3,5-difluorophenacetyl)-l-alanyl)-s-phenylglycine tert-butyl ester', 'N-[N-(3,5-Difluorophenacetyl-L-alanyl)]-S-phenylglycine tbutyl ester', 'N-{N-[2-(3,5-Difluorophenyl)acetyl]-(S)-alanyl}- (S)-phenylglycine tert-butyl ester', 'tert-butyl (2S)-({N-[(3,5-difluorophenyl)acetyl]-L-alanyl}amino)(phenyl)acetate', '(S)-{(S)-2-[2-(3,5-Difluoro-phenyl)-acetylamino]-propionylamino}-phenyl-acetic acid tert-butyl ester', 'Gamma-Secretase Inhibitor IX;N-[N-(3,5-Difluorophenacetyl-L-alanyl)]-S-phenylglycine t-butyl ester', 't-butyl (2s)-2-[[(2s)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate', 'tert-butyl (2R)-[((2S)-2-{[(3,5-difluorophenyl)acetyl]aMino}propanoyl)aMino](phenyl)ethanoate', 'TB2634-GMP', 'DWJXYEABWRJFSP-XOBRGWDASA-N', '(2S)-N-[(3,5-Difluorophenyl)acetyl]-L-alanyl-2-phenyl]glycine 1,1-dimethylethyl ester', '(2S)-N-[(3,5-Difluorophenyl)acetyl]-L-alanyl-2-phenylglycine 1,1-dimethylethyl ester', 'GSIIX', 'N-[N-(3,5-difluorophenacetyl)-L-alanyl]-S-phenylglycine tert-butyl ester', 'DAPT - GSI-IX', 'dapt', 'DAPT', '208255-80-5']	432.186064	3.101780000000001	both	mcebio	pluskal_mce_1D1_H8_id
MOVBBVMDHIRCTG-LJQANCHMSA-N	MOVBBVMDHIRCTG	O=c1[nH]c2c(cc(Cl)cc2)c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1	O=c1[nH]c2c(cc(Cl)cc2)c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1	CHIR-124	['CHIR-124', '405168-58-3', 'CHIR124', '(S)-3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-(quinuclidin-3-ylamino)quinolin-2(1H)-one', '4-[(3s)-1-Azabicyclo[2.2.2]oct-3-Ylamino]-3-(1h-Benzimidazol-2-Yl)-6-Chloroquinolin-2(1h)-One', '5K64W8EU3E', 'CHEMBL377312', 'CHIR 124', '2(1H)-Quinolinone, 4-((3S)-1-azabicyclo(2.2.2)oct-3-ylamino)-3-(1H-benzimidazol-2-yl)-6-chloro-', '4-(((3S)-1-Azabicyclo(2.2.2)oct-3-yl)amino)-3-(1H-benzimidazol-2-yl)-6-chloroquinolin-2(1H)-one', '3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-((1R,3S,4R)-quinuclidin-3-ylamino)quinolin-2(1H)-one.', 'UNII-5K64W8EU3E', '4-(((3s)-1-azabicyclo[2.2.2]oct-3-yl)amino)-3-(1h-benzimidazol-2-yl)-6-chloroquinolin-2(1h)-one', '4-[((3S)-1-Azabicyclo[2.2.2]oct-3-yl)amino]-3-(1H-benzimidazol-2-yl)-6-chloroquinolin-2(1H)-one', '4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-3-(1,3-dihydrobenzimidazol-2-ylidene)quinolin-2-one', 'MLS006011027', 'GTPL9365', 'SCHEMBL3383518', 'BCP02882', 'BDBM50185219', 's2683', 'AKOS027288999', 'BCP9000517', 'CCG-268885', 'compound 11 [PMID: 6603354]', 'CS-0482', 'DB06852', 'NCGC00346626-01', 'NCGC00346626-02', 'NCGC00346626-04', '4-[(3S)-1-azabicyclo[2.2.2]octan-3-ylamino]-3-(1H-1,3-benzodiazol-2-yl)-6-chloro-1H-quinolin-2-one', 'AC-32840', 'HY-13263', 'MS-27360', 'SMR004702822', 'BCP0726000276', 'DB-027176', 'NS00071949', 'SW219499-1', 'Q27095758', '3-(1H-1,3-benzodiazol-2-yl)-6-chloro-4-[(1S,3S,4s)-1-azabicyclo[2.2.2]octan-3-ylamino]-1H-quinolin-2-one', '4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-chloro-1H-quinolin-2-one', 'CHIR-124', 'CHIR-124', '405168-58-3']	419.151288	3.513320000000002	positive	mcebio	pluskal_mce_1D1_H8_id
MNJVRJDLRVPLFE-UHFFFAOYSA-N	MNJVRJDLRVPLFE	Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1	Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1	Etoricoxib	"['Etoricoxib', '202409-33-4', 'Arcoxia', 'Tauxib', 'Nucoxia', 'Algix', ""5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine"", 'MK-0663', 'MK-663', 'L-791456', 'MK 0663', ""5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine"", ""2,3'-Bipyridine, 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-"", 'MK0663', '5-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine', 'WRX4NFY03R', 'L791456', ""5-Chloro-6'-methyl-3-(p-(methylsulfonyl)phenyl)-2,3'-bipyridine"", 'CHEBI:6339', 'CHEMBL416146', 'DTXSID3046457', ""2,3'-Bipyridine, 5-chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-"", '5-chloro-2-(6-methylpyridin-3-yl)-3-(4-(methylsulfonyl)phenyl)pyridine', 'NCGC00164578-01', 'Etoricoxibe', 'Etropain', 'Torcoxia', 'Etoxib', ""5-Chloro-3-(4-methanesulfonyl-phenyl)-6'-methyl-[2,3']bipyridinyl"", 'MK-0663;L-791456', 'DTXCID1026457', 'Etoricoxib [USAN:INN:BAN]', 'Kingcox', 'MK 663', 'Etoricoxib [USAN]', 'CAS-202409-33-4', 'SR-05000001486', 'Etoricoxib (USAN/INN)', 'UNII-WRX4NFY03R', 'etoricoxibum', 'Etoricoxib- Bio-X', 'ETORICOXIB [MI]', 'ETORICOXIB [INN]', 'ETORICOXIB [MART.]', 'SCHEMBL4680', 'ETORICOXIB [WHO-DD]', 'GTPL2896', 'HMS2090A05', 'HMS3713P20', 'HMS3885H14', 'AMY30994', 'BCP06428', 'EX-A2642', 'Tox21 112206', 'Tox21_112206', ""5-Chloro-6'-methyl-3-(4-(methylsulfonyl)-phenyl)-2,3'-bipyridine"", 'BDBM50072064', 'Etoricoxib; MK-663; MK-0663', 'MFCD06797512', 's4651', 'AKOS016010125', 'Tox21_112206_1', 'CCG-220639', 'CS-1047', 'DB01628', 'SB18988', 'NCGC00164578-02', '5CH', 'AC-29052', 'AS-17761', 'BC164436', 'HY-15321', 'FT-0602793', 'FT-0668437', 'NS00005633', 'D03710', 'Etoricoxib, VETRANAL(TM), analytical standard', 'AB01275483-01', 'A848896', 'EN300-18530864', 'L001141', 'Q631202', 'J-013140', 'SR-05000001486-1', 'SR-05000001486-2', 'BRD-K54770957-001-01-9', 'BRD-K54770957-001-02-7', 'F2173-0490', 'Z2216907255', 'Etoricoxib, United States Pharmacopeia (USP) Reference Standard', ""5-chloro-3-(4-methanesulfonylphenyl)-6'-methyl-2,3'-bipyridine"", ""5-Chloro-3-(4-methanesulfonyl-phenyl)-6''''-methyl-[2,3'''']bipyridinyl"", ""5-Chloro-3-(4-methanesulfonyl-phenyl)-6''-methyl-[2,3'']bipyridinyl"", '5-chloro-3-(4-methanesulfonylphenyl)-2-(6-methylpyridin-3-yl)pyridine', ""5-chloro-6''-methyl-3-[4-(methylsulfonyl)phenyl]-2,3''-bipyridine"", '850896-71-8', 'DB-045133', 'L-791,456', '5-Chloro-3-[4-(methylsulfonyl)phenyl]-2-(2-methyl-5-pyridinyl)pyridine', 'MK-0663; L-791456', 'Etoricoxib', 'Etoricoxib', '202409-33-4']"	358.054276	3.253160000000002	positive	mcebio	pluskal_mce_1D1_H8_id
GTACSIONMHMRPD-UHFFFAOYSA-N	GTACSIONMHMRPD	NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F	NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F	PEPA	['PEPA', '141286-78-4', '2,6-Difluoro-4-[2-(phenylsulfonylamino)ethylthio]phenoxyacetamide', 'PEPA (DRUG)', '8S4PR7A8JS', '2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide', '4-(2-(phenylsulfonylamino)ethylthio)-2,6-difluorophenoxyacetamide', 'MFCD04974493', '2-(2,6-Difluoro-4-((2-((phenylsulfonyl)amino)ethyl)thio)phenoxy)acetamide', '2-[2,6-Difluoro-4-({2-[(Phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide', '2-[2,6-Difluoro-4-[[2-[(phenylsulfonyl)amino]ethyl]thio]phenoxy]acetamide', 'Acetamide, 2-[2,6-difluoro-4-[[2-[(phenylsulfonyl)amino]ethyl]thio]phenoxy]-', 'P99', 'NCGC00015379-01', 'Lopac-D-8941', 'UNII-8S4PR7A8JS', '2,6-Difluoro-4-[2-(phenylsul-fonyl-amino)-ethyl-thio]-phenoxy-acet-amide', 'Lopac0_000800', 'SCHEMBL1171583', 'CHEMBL1097940', 'DTXSID60424960', 'HMS3262O22', 'BCP16187', 'Tox21_500800', 'AKOS024457340', 'CCG-204884', 'CS-3633', 'LP00800', 'SDCCGSBI-0050777.P002', 'NCGC00015379-02', 'NCGC00015379-03', 'NCGC00015379-04', 'NCGC00015379-09', 'NCGC00094134-01', 'NCGC00094134-02', 'NCGC00261485-01', 'HY-12509', 'MS-26854', 'EU-0100800', 'D 8941', '2,6-DIFLUORO-4-[2-(PHENYLSULFONYLAMINO)E', 'A910880', 'SR-01000076010', 'J-007478', 'Q7118990', 'SR-01000076010-1', '4-[2-(phenylsulfonylamino)ethylthio]-2,6-difluoropheno-xyacetamide', '2,6-Difluoro-4-[2-(phenylsul-fonyl-amino)-ethyl-thio]-phenoxy-acetamide', '2,6-Difluoro-4-[2-(phenylsul??fonyl??amino)??ethyl??thio]??phenoxy??acet??amide, >=98% (HPLC), solid', 'PEPA', 'PEPA', '141286-78-4']	402.051955	1.2210700000000003	both	mcebio	pluskal_mce_1D1_H8_id
LQQIVYSCPWCSSD-QHCPKHFHSA-N	LQQIVYSCPWCSSD	O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1	O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1	Levetimide	"['Levetimide', '21888-99-3', 'l-Benzetimide', '(-)-Benzetimide', '576087I4XG', 'Glutarimide, 2-(1-benzyl-4-piperidyl)-2-phenyl-, (-)-', ""(3,4'-Bipiperidine)-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, (R)-"", ""[3,4'-Bipiperidine]-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, (3R)-"", ""(R)-1'-benzyl-3-phenyl-[3,4'-bipiperidine]-2,6-dione"", 'laevo-Benzetimide', ""(3,4'-BIPIPERIDINE)-2,6-DIONE, 3-PHENYL-1'-(PHENYLMETHYL)-, (3R)-"", 'BRN 6490018', ""1''-Benzyl-3-phenyl-[3,4'']bipiperidinyl-2,6-dione"", 'BENZETIMIDE, (R)-', 'GTPL358', 'CHEMBL273974', 'SCHEMBL1651291', 'UNII-576087I4XG', 'DTXSID401183493', '(3R)-3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione', 'BDBM50018550', 'PDSP1_001834', 'PDSP2_001817', 'AKOS040741945', 'HY-105545A', 'MS-25763', 'CS-0068505', 'G13375', 'A937280', 'Q27080260', 'R(-)-LEVETIMIDEHYDROCHLORIDE(R47210)MUSACARIN', ""(S)-1'-Benzyl-3-phenyl-[3,4'-bipiperidine]-2,6-dione"", '5,6-DIAMINO-2,4-DIHYDROXYPYRIMIDINESULFATEDIHYDRATE', 'R(-)-LEVETIMIDE HYDROCHLORIDE (R47210) M USACARIN', '(3R)-3-Phenyl-1a(2)-(phenylmethyl)[3,4a(2)-bipiperidine]-2,6-dione', '(3R)-3-phenyl-3-[1-(phenylmethyl)piperidin-4-yl]piperidine-2,6-dione', ""(3R)-3-Phenyl-1'-(phenylmethyl)[3,4'-bipiperidine]-2,6-dione"", 'Levetimide', 'Levetimide', '21888-99-3']"	362.199428	3.163780000000002	positive	mcebio	pluskal_mce_1D1_H8_id
QECMENZMDBOLDR-AWEZNQCLSA-N	QECMENZMDBOLDR	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(N)=O)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(N)=O)N=C2c1ccc(Cl)cc1	CPI-203	['CPI-203', '1446144-04-2', 'CPI203', '(s)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide', 'CPI 203', 'CHEMBL4303293', 'CPI203 (CPI-203)', '6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-2,3,9-trimethyl-, (6S)-', '2-[(9S)-7-(4-CHLOROPHENYL)-4,5,13-TRIMETHYL-3-THIA-1,8,11,12-TETRAAZATRICYCLO[8.3.0.0(2),?]TRIDECA-2(6),4,7,10,12-PENTAEN-9-YL]ACETAMIDE', '(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide', 'GTPL7513', 'SCHEMBL14756224', 'EX-A456', 'WHC14404', 'BDBM50527598', 'MFCD27997886', 's7304', 'AKOS025142092', 'CCG-268648', 'NCGC00356071-09', 'AC-35354', 'AS-74912', 'BP-25351', 'CPI203, >=98% (HPLC)', 'HY-15846', 'SW219296-1', 'J-690180', 'Q27076908', '~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide', '2-[(9S)-7-(4-Chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide', '8-{(1S)-1-[8-(Trifluoromethyl)-7-{[cis-4-(trifluoromethyl)cyclohexyl]oxy}-2-naphthyl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic a cid', 'P8T', 'TEN 010', 'CPI-203', 'CPI-203', '1446144-04-2']	399.092059	3.156690000000001	positive	mcebio	pluskal_mce_1D1_H8_id
GPGOCTLAUAHUQO-UHFFFAOYSA-N	GPGOCTLAUAHUQO	O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12	O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12	3,4'-DIHYDROXYFLAVONE	"[""3,4'-DIHYDROXYFLAVONE"", '14919-49-4', '3-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', '3-hydroxy-2-(4-hydroxyphenyl)chromen-4-one', ""4'-hydroxyflavonol"", '4H-1-Benzopyran-4-one, 3-hydroxy-2-(4-hydroxyphenyl)-', ""3,4/'-Dihydroxyflavone"", '3-Hydroxy-2-(4-hydroxyphenyl)chromone', 'Flavonol base + 1O', 'Oprea1_077719', 'Oprea1_490504', 'SCHEMBL345696', 'SPECTRUM1505138', 'CHEMBL272682', 'DTXSID10350967', 'GPGOCTLAUAHUQO-UHFFFAOYSA-N', 'MFCD00017690', 'AKOS024285575', 'CCG-214385', 'NCGC00096023-01', 'NCGC00096023-03', 'AS-69316', 'PD000605', 'HY-111802', 'CS-0092574', 'D4279', 'FT-0637158', 'NS00116243', 'T70314', 'A884295', 'SR-05000002502', 'J-008565', 'SR-05000002502-1', 'DB-042976', ""3,4'-\u200bDHF"", ""3,4'-DIHYDROXYFLAVONE"", ""3,4'-Dihydroxyflavone"", '14919-49-4']"	254.057909	2.03783	both	mcebio	pluskal_mce_1D1_H9_id
AZAANWYREOQRFB-SETSBSEESA-N	AZAANWYREOQRFB	O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2	O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2	MK-3207	"['MK-3207', '957118-49-9', 'MK3207', 'MK 3207', 'UNII-5C44M1QYCC', '5C44M1QYCC', 'CHEMBL1910936', '957118-49-9 (free base)', ""2-((8R)-8-(3,5-Difluorophenyl)-10-oxo-6,9-diazaspiro(4.5)dec-9-yl)-N-((2R)-2'-oxo-1,1',2',3-tetrahydrospiro(indene-2,3'-pyrrolo(2,3-b)pyridin)-5-yl)acetamide"", ""2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide"", ""6,9-Diazaspiro(4.5)decane-9-acetamide, 8-(3,5-difluorophenyl)-10-oxo-N-((2R)-1,1',2',3-tetrahydro-2'-oxospiro(2H-indene-2,3'-(3H)pyrrolo(2,3-b)pyridin)-5-yl)-, (8R)-"", 'SCHEMBL992191', 'DTXSID00241931', 'BCP02225', 'BDBM50356282', 'BCP9000934', 'CS-1449', 'DB12424', 'NCGC00346546-01', ""2-((R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl)-N-((R)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-5-yl)acetamide"", 'HY-10301', 'MS-30150', 'NS00072557', 'Q27261818', '2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2-oxospiro[1,3-dihydroindene-2,3-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide', 'MK-3207', 'MK-3207', '957118-49-9']"	557.223846	2.79284	both	mcebio	pluskal_mce_1D1_H9_id
XCPPIJCBCWUBNT-UHFFFAOYSA-N	XCPPIJCBCWUBNT	N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1	N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1	Bentamapimod	['Bentamapimod', '848344-36-5', 'AS 602801', 'AS-602801', 'AS602801', 'Bentamapimod (Tautomer)', 'PGL5001', 'Bentamapimod [INN]', 'PGL-5001', '541507-14-6', 'TT3L4B4U0N', '2-(Benzo[d]thiazol-2-yl)-2-(2-((4-(morpholinomethyl)benzyl)oxy)pyrimidin-4-yl)acetonitrile', '2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile', '(1,3-Benzothiazol-2-yl)[2-[[4-[(morpholin-4-yl)methyl]benzyl]oxy]pyrimidin-4-yl]acetonitrile', 'UNII-TT3L4B4U0N', '2-(1,3-benzothiazol-2-yl)-2-[2-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)pyrimidin-4-yl]acetonitrile', '2-(1,3-BENZOTHIAZOL-2-YL)-2-(2-((4-((MORPHOLIN-4-YL)METHYL)PHENYL)METHOXY)PYRIMIDIN-4-YL)ACETONITRILE', 'CS-0600', 'MLS006010270', 'AS 602801(Bentamapimod)', 'BENTAMAPIMOD [WHO-DD]', 'GTPL9926', 'SCHEMBL2878382', 'CHEMBL3545213', 'DTXSID401005116', 'BCP28061', 'EX-A1361', 'BDBM50601418', 's8867', 'AKOS026750595', 'SB17178', 'NCGC00379069-03', 'AC-35973', 'HY-14761', 'SMR004701342', 'D71048', 'J-519665', 'Q27290300', 'Z2573653360', '2-(benzo[d]thiazol-2-yl)-2-(2-(4-(morpholinomethyl)benzyloxy)pyrimidin-4-yl)acetonitrile', '(1,3-Benzothiazol-2-yl)[2-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)pyrimidin-4-yl]acetonitrile', 'J3.592.287C', 'Bentamapimod', 'Bentamapimod', '848344-36-5']	457.157246	3.0433100000000017	both	mcebio	pluskal_mce_1D1_H9_id
IXMQVFSSASHOGM-ZDUSSCGKSA-N	IXMQVFSSASHOGM	CCC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1	CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1	FASN-IN-1	['FASN-IN-1', '1808260-84-5', '(2S)-N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-methylbutanamide', 'SCHEMBL17065029', 'GLXC-26080', 'TVB-2460', 'AKOS040733148', 'MS-26663', 'HY-111777', 'CS-0091429', 'G16678', 'FASN-IN-1', 'FASN-IN-1', '1808260-84-5']	395.133734	2.9565600000000014	both	mcebio	pluskal_mce_1D1_H9_id
NTHMDFGHOCNNOE-ZJUUUORDSA-N	NTHMDFGHOCNNOE	CSCC1CN(Cc2c[nH]c3c2ncnc3N)CC1O	CSC[C@H]1CN(Cc2c[nH]c3c2ncnc3N)C[C@@H]1O	MT-DADMe-ImmA	['MT-DADMe-ImmA', '653592-04-2', '(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL', 'MTDIA', '(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol', '(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol', '(3R,4S)-1-((4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((methylthio)methyl)pyrrolidin-3-ol', '(3R,4S)-1-[(9-Deazaadenin-9-yl)methyl]-3-hydroxy-4-methylthiomethylpyrrolidine', 'MTDIA hydrochloride', 'DADMe-ImmA-Me', '1y6q', 'CHEMBL405346', 'SCHEMBL15593380', 'BDBM22113', 'NTHMDFGHOCNNOE-ZJUUUORDSA-N', 'ZFC84035', 'CS-6393', 'DB08606', '(3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METHYLTHIOMETHYL)PYRROLIDINE', 'BS-44975', 'HY-101496', 'NS00070521', 'Q27097805', '(3R,4S)-1-[(9-Deazaadenin-9-yl)methyl]-3-hydroxy-4-methylthiomethylpyrrolidine, 7', '(3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-(methylthiomethyl)pyrrolidin-3-ol', 'Methylthio-DADMe-Immucillin A', '(3R)-1beta-(4-Amino-5H-pyrrolo[3,2-d]pyrimidine-7-ylmethyl)-4beta-(methylthiomethyl)pyrrolidine-3alpha-ol', '1-[(4-Amino-5H-pyrrolo[3,2-d]pyrimidine-7-yl)methyl]-4beta-[(methylthio)methyl]pyrrolidine-3alpha-ol', 'MTDIA; Methylthio-DADMe-Immucillin A', 'MT-DADMe-ImmA', 'MT-DADMe-ImmA', '653592-04-2']	293.131031	-0.1679399999999991	both	mcebio	pluskal_mce_1D1_H9_id
NTYVAKNEYLJAPT-UHFFFAOYSA-N	NTYVAKNEYLJAPT	CCn1c(=O)c2c(sc(C(=O)N3CCC(O)CC3)c2C)n(CCC(F)(F)F)c1=O	CCn1c(=O)c2c(sc(C(=O)N3CCC(O)CC3)c2C)n(CCC(F)(F)F)c1=O	BAY-545	['BAY-545', '1699717-32-2', '3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione', '3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione', 'CHEMBL4522981', 'GTPL11224', 'BAY545', 'C18H22F3N3O4S', 'SCHEMBL16643837', 'NTYVAKNEYLJAPT-UHFFFAOYSA-N', 'BAY-545?', 'EX-A2960', 'ZSC71732', 'BDBM50531422', 'MFCD32062683', 's6639', 'ZB1532', 'compound 8 [PMID: 30576906]', 'AC-31590', 'MS-27741', 'HY-111767', 'CS-0090874', 'G16676', 'BAY-545', 'BAY-545', '1699717-32-2']	433.128312	3.3642600000000025	positive	mcebio	pluskal_mce_1D1_H9_id
YZCUMZWULWOUMD-UHFFFAOYSA-N	YZCUMZWULWOUMD	COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1	COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1	1610358-53-6	['1610358-53-6', '1610358-56-9', '1610358-59-2', 'BAY-1251152', '(+)-BAY-1251152', '(-)-BAY-1251152', 'BAY1251152', '5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amine', '(Inverted exclamation markA)-BAY-1251152', 'CHEMBL4756595', '( inverted exclamation markA)-BAY-1251152', '(+/-)-BAY-1251152', '( inverted exclamation markA)-Enitociclib', '(-)-Enitociclib', '((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone', '(+)-5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amine', '(R)-((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone', '(S)-((2-((5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)amino)pyridin-4-yl)methyl)(imino)(methyl)-l6-sulfanone', '1610408-96-2', 'DL-Enitociclib', '(+)-Enitociclib', '(??)-Enitociclib', 'SCHEMBL15720569', 'YZCUMZWULWOUMD-UHFFFAOYSA-N', 'DTXSID701110196', 'BCP29512', 'BCP33292', 'BDBM50553483', 'NSC802450', 'AKOS040740628', 'EX-A2674-1', 'HY-103019A', 'NSC-802450', 'BAY 1251152?', 'MS-26910', 'CS-0028326', 'F82122', 'F82152', '(+/-)-BAY-1251152?', '(+)-BAY-1251152; (+)-VIP152', 'BAY-1251152; BAY 1251152; BAY1251152', '(-)-BAY-1251152;BAY-1251152; BAY 1251152; BAY1251152', '(-)-5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(S-methylsulfonimidoyl)methyl]-2-pyridinyl]-2-pyridinamine', '(rac)-5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}pyridin-2-amine', '5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-(4-(S-methylsulfonimidoylmethyl)pyridin-2-yl)pyridin-2-amine', '5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}pyridin-2-amine', '1610358-53-6', '(+)-BAY-1251152', '1610358-56-9']	404.111853	2.692210000000001	positive	mcebio	pluskal_mce_1D1_H9_id
HXJMZRVSTICUKC-KUBAVDMBSA-N	HXJMZRVSTICUKC	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCc1cc(O)c(O)cc1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1cc(O)c(O)cc1	Nmi 8739	['Nmi 8739', 'Dha-DA conjugate', '129024-87-9', 'n-docosahexaenoyl dopamine', '(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docosa-4,7,10,13,16,19-hexaenamide', '4,7,10,13,16,19-Docosahexaenoic acid dopamine conjugate', 'Nmi-8739', 'CHEMBL343736', 'SCHEMBL11888439', 'AKOS040733009', 'N-(2-(3,4-Dihydroxyphenyl)ethyl)-4,7,10,13,16,19-docosahexaenamide', 'NCGC00161234-02', 'MS-28532', 'HY-101540', 'CS-0021682', 'G16470', '(4Z,7Z,10Z,13Z,16Z,19Z)-N-(3,4-Dihydroxyphenethyl)-4,7,10,13,16,19-docosahexenamide', 'Nmi 8739', 'NMI 8739', '129024-87-9']	463.308644	6.254870000000008	both	mcebio	pluskal_mce_1D1_H9_id
KCODNOOPOPTZMO-UHFFFAOYSA-N	KCODNOOPOPTZMO	Cc1c(C)c(NCC(=O)N(C)C2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)c(C)c1N	Cc1c(C)c(NCC(=O)N(C)C2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)c(C)c1N	SUN11602	['SUN11602', '704869-38-5', '4-((4-(2-((4-amino-2,3,5,6-tetramethylphenyl)amino)-N-methylacetamido)piperidin-1-yl)methyl)benzamide', 'SUN-11602', '4-[(4-{2-[(4-amino-2,3,5,6-tetramethylphenyl)amino]-N-methylacetamido}piperidin-1-yl)methyl]benzamide', 'SCHEMBL4201843', 'CHEMBL4303490', 'HMS3886P06', 'BCP19606', 'EX-A2563', 's8192', 'SUN11602?', 'AKOS024458366', 'CCG-269249', 'CS-6383', 'NCGC00379209-01', 'AC-36144', 'MS-28209', 'HY-101493', 'C76246', '4-[[4-[[2-(4-amino-2,3,5,6-tetramethylanilino)acetyl]-methylamino]piperidin-1-yl]methyl]benzamide', 'SUN 11602', '4-[[4-[[2-[(4-Amino-2,3,5,6-tetramethylphenyl)amino]acetyl]methylamino]-1-piperidinyl]methyl]benzamide', 'SUN11602', 'SUN11602', '704869-38-5']	451.294725	2.046800000000001	positive	mcebio	pluskal_mce_1D1_H9_id
DUIHHZKTCSNTGM-UHFFFAOYSA-N	DUIHHZKTCSNTGM	CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1	CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1	VE-821	['VE-821', '1232410-49-9', '3-Amino-6-(4-(methylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide', 'VE 821', 'VE821', '3-Amino-6-[4-(methylsulfonyl)phenyl]-N-phenyl-2-pyrazinecarboxamide', '3-AMINO-6-(4-METHANESULFONYLPHENYL)-N-PHENYLPYRAZINE-2-CARBOXAMIDE', 'CHEMBL1766779', 'BF884TQ935', '3-amino-6-(4-methylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide', '2-Pyrazinecarboxamide, 3-amino-6-[4-(methylsulfonyl)phenyl]-N-phenyl-', '2-Pyrazinecarboxamide, 3-amino-6-(4-(methylsulfonyl)phenyl)-N-phenyl-', '3-Amino-6-(4-(methylsulfonyl)phenyl)-N-phenyl-2-pyrazinecarboxamide', '3-Azanyl-6-(4-methylsulfonylphenyl)-N-phenyl-pyrazine-2-carboxamide', 'MLS006011215', 'UNII-BF884TQ935', 'GTPL8042', 'SCHEMBL2483543', 'DTXSID60679574', 'EX-A530', 'CHEBI:124916', 'HMS3653B19', 'HMS3673C07', 'HMS3744G05', 'BCP02617', 'BDBM50341733', 'MFCD19443686', 'NSC761070', 's8007', 'AKOS025212610', 'CCG-268268', 'CS-0238', 'NSC-761070', 'SB19277', 'NCGC00346444-01', 'NCGC00346444-07', 'AC-30933', 'AS-72494', 'BV168070', 'HY-14731', 'SMR004702977', 'VE-821, >=98% (HPLC)', 'SW219507-1', 'J-690084', 'Q27089128', '3-amino-6-(4-(methyl sulfonyl)phenyl)-n-phenyl-2-pyrazinecarboxamide', '3-Amino-6-[4-(methanesulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide', 'ATR Inhibitor IV', 'FT-0700135', '3-Amino-6-[4-(methlsulfonyl)phenyl)-N-phenyl-2-pyrazinecarboxamide', 'VE-821', 'VE-821', '1232410-49-9']	368.094311	1.0776399999999997	positive	mcebio	pluskal_mce_1D1_H9_id
WKADNUIXFNFRSW-UHFFFAOYSA-N	WKADNUIXFNFRSW	CCCCCC(=O)Oc1c(Br)cc(Br)cc1Br	CCCCCC(=O)Oc1c(Br)cc(Br)cc1Br	16732-09-5	['16732-09-5', '2,4,6-Tribromophenyl hexanoate', 'Caproic acid 2,4,6-tribromophenyl ester', '2,4,6-tribromophenyl caproate', '(2,4,6-tribromophenyl) hexanoate', 'Hexanoic acid, 2,4,6-tribromophenyl ester', '2,4,6-TRIBROMOPHENYL N-HEXANOATE', 'Hexanoic Acid 2,4,6-Tribromophenyl Ester', 'SCHEMBL4021940', 'WKADNUIXFNFRSW-UHFFFAOYSA-', 'DTXSID10340762', 'WKADNUIXFNFRSW-UHFFFAOYSA-N', 'MFCD00059464', 'AKOS022181113', 'CS-7498', 'AS-64970', 'PD063637', 'HY-101506', 'FT-0637412', 'H0113', 'D90800', 'InChI=1/C12H13Br3O2/c1-2-3-4-5-11(16)17-12-9(14)6-8(13)7-10(12)15/h6-7H,2-5H2,1H3', 'DB-043691', '16732-09-5', '2,4,6-Tribromophenyl caproate', '16732-09-5']	425.846566	4.997390000000003	missing	mcebio	pluskal_mce_1D1_H10_id
PKKNCEXEVUFFFI-UHFFFAOYSA-N	PKKNCEXEVUFFFI	CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1	CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1	Nevanimibe	"['Nevanimibe', '133825-80-6', 'Nevanimibe [USAN]', 'PD-132301', 'ATR-101 free base', '1-(2,6-Diisopropylphenyl)-3-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea', 'CHEMBL46423', 'PD 132301', 'VK9OS8R205', 'Nevanimibe (USAN)', '1-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea', 'Damp-cmumep', 'CHEMBL542103', ""N-(2,6-bis(isopropyl)phenyl)-N/'-((1-(4-(dimethylaminomethyl)phenyl)cyclopentyl)methyl)urea"", '1-(2,6-diisopropylphenyl)-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)urea', 'ROV', 'NEVANIMIBE [INN]', 'UNII-VK9OS8R205', 'SCHEMBL1119314', 'DTXSID10928286', 'BDBM50041735', 'AKOS037648690', 'SB17169', 'BS-15209', 'HY-100399', 'CS-0018785', 'D11300', 'D81212', 'Q27291867', ""N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea"", ""N-(2,6-Bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea"", '1-(2,6-Diisopropyl-phenyl)-3-[1-(4-dimethylamino-phenyl)-cyclopentylmethyl]-urea; hydrochloride', ""N'-({1-[4-(Dimethylamino)phenyl]cyclopentyl}methyl)-N-[2,6-di(propan-2-yl)phenyl]carbamimidic acid"", ""N-(2,6-BIS(PROPAN-2-YL)PHENYL)-N'-((1-(4-(DIMETHYLAMINO)PHENYL) CYCLOPENTYL)METHYL)UREA"", ""UREA, N-(2,6-BIS(1-METHYLETHYL)PHENYL)-N'-((1-(4-(DIMETHYLAMINO)PHENYL)CYCLOPENTYL)METHYL)-"", ""Urea, N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(4-dimethylamino)phenyl)cyclopentyl)methyl)-"", '133825-81-7', 'Nevanimibe hydrochloride', 'ATR-101', 'pd-132301 hydrochloride', 'Atr-101 hydrochloride', 'ATR-101 HCl', 'PD132301-2', 'PD 132301-2', 'PD-132301-2', 'TK694ZFS57', 'Nevanimibe hydrochloride [USAN]', '133825-81-7 (HCl)', 'PD 132301-02', 'PD-132301-02', '1-(2,6-Diisopropylphenyl)-3-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea hydrochloride', ""Urea, N-[2,6-bis(1-methylethyl)phenyl]-N'-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-, hydrochloride (1:1)"", 'Nevanimibe hydrochloride (USAN)', 'UNII-TK694ZFS57', ""UREA, N-(2,6-BIS(1-METHYLETHYL)PHENYL)-N'-((1-(4-(DIMETHYLAMINO)PHENYL)CYCLOPENTYL)METHYL)-, HYDROCHLORIDE (1:1)"", 'ATR101 hydrochloride', ""N-(2,6-Bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea HCl"", 'SCHEMBL5973583', 'DTXSID10158389', 'HY-100399A', 'MS-28369', ""N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea hydrochloride"", ""Urea, N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)-, monohydrochloride"", 'CS-0018786', 'PD132301-02', 'ATR101 hydrochloridePD-132301 hydrochloride', 'D11311', 'Q27289998', '1-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea;hydrochloride', ""N-(2,6-BIS(PROPAN-2-YL)PHENYL)-N'-((1-(4-(DIMETHYLAMINO)PHENYL) CYCLOPENTYL)METHYL)UREA HYDROCHLORIDE"", 'Urea, N-[2,6-bis(1-methylethyl)phenyl]-N inverted exclamation marka-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-, hydrochloride (1:1)', 'PD-132301 hydrochloride; ATR101 hydrochloride', 'Nevanimibe', 'Nevanimibe hydrochloride', '133825-81-7']"	421.309313	5.707550000000007	both	mcebio	pluskal_mce_1D1_H10_id
RMVZECFNOTWEKD-UHFFFAOYSA-N	RMVZECFNOTWEKD	COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2	COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2	DIHYDROMUNDULETONE	['DIHYDROMUNDULETONE', '674786-20-0', '1-(3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone', 'KBio3_001122', 'Spectrum_000031', 'SpecPlus_000263', 'Spectrum2_000169', 'Spectrum3_000241', 'Spectrum4_001536', 'Spectrum5_000072', 'BSPBio_001622', 'KBioGR_001972', 'KBioSS_000391', 'SPECTRUM210203', 'DivK1c_006359', 'SPBio_000037', 'CHEMBL1495954', 'CHEBI:93816', 'KBio1_001303', 'KBio2_000391', 'KBio2_002959', 'KBio2_005527', 'DTXSID101346785', 'CCG-38379', 'AKOS040732983', 'NCGC00095519-01', 'NCGC00095519-02', 'HY-101483', 'CS-0021520', 'G16043', 'SR-05000002663', 'SR-05000002663-1', 'BRD-A17831693-001-03-2', 'Q27165540', '1-(3,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(5-methoxy-2,2-dimethyl-1-benzopyran-6-yl)ethanone', '1-(3,7-dihydroxy-2,2-dimethyl-chroman-6-yl)-2-(5-methoxy-2,2-dimethyl-chromen-6-yl)ethanone', 'DHM', 'DIHYDROMUNDULETONE', 'Dihydromunduletone', '674786-20-0']	424.188589	2.0163199999999994	both	mcebio	pluskal_mce_1D1_H10_id
NZOONKHCNQFYCI-UHFFFAOYSA-N	NZOONKHCNQFYCI	CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(OCc1nc3ccccc3cc1)cc2	CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(OCc1nc3ccccc3cc1)cc2	Quiflapon	['Quiflapon', '136668-42-3', 'MK-0591', 'Quiflapon [INN]', 'Quiflapon free acid', '3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid', 'MK 591', 'CHEMBL16596', 'L-686708', '9295C885I4', '1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-', '1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-', '3-[3-(Tert-Butylthio)-1-(4-Chlorobenzyl)-5-(Quinolin-2-Ylmethoxy)-1h-Indol-2-Yl]-2,2-Dimethylpropanoic Acid', 'MK 0591', 'L 686708', 'L-686,708', '3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid', 'UNII-9295C885I4', 'MK591 free acid', '2q7m', '3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid', '3-(tert-Butylthio)-1-(p-chlorobenzyl)-alpha,alpha-dimethyl-5-(2-quinolylmethoxy)indole-2-propionic acid', 'SCHEMBL502947', 'DTXSID20159882', 'NZOONKHCNQFYCI-UHFFFAOYSA-N', 'HMS3747O19', 'BCP06574', 'EX-A5139', 'BDBM50029559', 'MK0591', 'AKOS027420455', 'CS-0953', 'SB19076', 'NCGC00379068-01', 'AC-36773', 'HY-10037', 'MS-30490', 'FT-0716626', 'NS00123942', 'F84868', 'BRD-K39503511-001-01-3', 'Q27271487', '1H-INDOLE-2-PROPANOIC ACID, 1-((4-CHLOROPHENYL)METHYL)-3-((1,1-DIMETHYLETHYL)THIO)-.ALPHA.,.ALPHA.-DIMETHYL-5-(2-QUINOLINYLMETHOXY)-', '2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2-methyl-propionic acid', '2CS', '3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid', '3-(TERT-BUTYLTHIO)-1-(P-CHLOROBENZYL)-.ALPHA.,.ALPHA.-DIMETHYL-5-(2-QUINOLYLMETHOXY)INDOLE-2-PROPIONATE', '3-[3-(1,1-dimethylethylthio)-5-(quinolin-2-ylmethoxy)-1-(4-chlorophenylmethyl)indol-2-yl]-2,2-dimethylpropionic acid', '3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid', '3-[N-(p-Chlorobenzyl)-3-(t-butylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2, 2-dimethylpropanoic acid', '3-[n-(p-chlorobenzyl)-3-(t-butylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid', 'DB-063158', 'MK-591', 'Quiflapon', 'Quiflapon', '136668-42-3']	586.205692	7.422710000000007	both	mcebio	pluskal_mce_1D1_H10_id
VZXPDPZARILFQX-BYPYZUCNSA-N	VZXPDPZARILFQX	CC(=O)OCC(N)C(=O)O	CC(=O)OC[C@H](N)C(=O)O	O-acetyl-L-serine	['O-acetyl-L-serine', 'O-acetylserine', '5147-00-2', '(S)-3-Acetoxy-2-aminopropanoic acid', 'O3-acetyl-L-serine', 'O-AC-L-Ser-OH', 'L-Serine, acetate (ester)', '(2S)-3-acetyloxy-2-aminopropanoic acid', 'G05L7T7ZEQ', '25248-96-8', 'CHEBI:17981', 'Serine, O-acetyl-', '(2S)-3-acetoxy-2-ammoniopropanoate', '(2S)-3-acetoxy-2-azaniumylpropanoate', 'L-Serine, O-acetyl-', 'UNII-G05L7T7ZEQ', 'o-acetyl-serine', 'O-acetyl-l-ser', 'NSC-226230', 'OAS', 'NSC 226230', 'bmse000983', 'SCHEMBL598363', 'CHEMBL1234916', 'DTXSID20904718', 'VZXPDPZARILFQX-BYPYZUCNSA-N', 'MFCD00037771', 's6144', 'AKOS006238075', 'AC-9103', 'CS-6301', 'DB01837', 'O-Acetyl-L-serine (H-L-Ser(Ac)-OH)', 'AS-10491', '(2S)-3-(acetyloxy)-2-aminopropanoic acid', 'HY-101409', 'NS00014897', 'C00979', 'A913073', 'Q309897', 'C7F78DD0-90DD-465D-AEB8-524F58E72B51', 'O-acetyl-L-serine', 'O-Acetylserine', '5147-00-2']	147.053158	-1.0385999999999993	negative	mcebio	pluskal_mce_1D1_H10_id
YGQHQTMRZPHIBB-UHFFFAOYSA-N	YGQHQTMRZPHIBB	COc1c(O)ccc(CC(=O)C(=O)O)c1	COc1c(O)ccc(CC(=O)C(=O)O)c1	Vanilpyruvic acid	['Vanilpyruvic acid', '1081-71-6', '4-Hydroxy-3-methoxyphenylpyruvic acid', '3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropanoic acid', 'Vanylpyruvic acid', '3-Methoxy-4-hydroxyphenylpyruvic acid', 'VS94VB17BP', 'MFCD00056707', 'NSC-302091', 'Hmppa cpd', 'Benzenepropanoic acid, 4-hydroxy-3-methoxy-.alpha.-oxo-', 'Vanil pyruvic acid', 'NSC 302091', 'GUAIACYLPYRUVIC ACID', 'UNII-VS94VB17BP', 'SCHEMBL2460191', 'CHEBI:88402', 'DTXSID10148407', 'YGQHQTMRZPHIBB-UHFFFAOYSA-N', 'BAA08171', 'NSC302091', 'AKOS000138078', 'CS-6318', 'AS-68095', 'SY052310', 'HY-101416', 'H0539', 'Phenylacetylformic acid, 4-hydroxy-3-methoxy-', 'Phenylacetylformic acid, 4-hydroxy-5-methoxy-', 'T71582', 'EN300-1851031', '3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropanoicacid', '4- Hydroxy-3-methoxy-alpha-oxobenzenepropanoic acid', 'PYRUVIC ACID, (4-HYDROXY-3-METHOXYPHENYL)-', '3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropanoic acid #', 'Q27160253', '3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropanoic acid, AldrichCPR', '4-HYDROXY-3-METHOXY-.ALPHA.-OXOBENZENEPROPANOIC ACID', 'ARJ103470', 'FT-0702580', 'Vanilpyruvic acid', 'Vanilpyruvic acid', '1081-71-6']	210.052823	-0.3825300000000002	missing	mcebio	pluskal_mce_1D1_H10_id
FPXPIEZPAXSELW-CYVLTUHYSA-N	FPXPIEZPAXSELW	O=C(Nc1ccccc1)C12CC1C(=NO)c1ccccc1O2	O=C(Nc1ccccc1)C12CC1/C(=N\O)c1ccccc1O2	PHCCC	['PHCCC', '179068-02-1', '177610-87-6', '(E)-7-(Hydroxyimino)-N-phenyl-1,1a,7,7a-tetrahydrocyclopropa[b]chromene-1a-carboxamide', 'Benzo[b]cyclopropa[e]pyran-1a(1H)-carboxamide,7,7a-dihydro-7-(hydroxyimino)-N-phenyl-, (E)- (9CI)', '(7E)-7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-1a-carboxamide', '7-(hydroxyimino)-N-phenyl-7,7a-dihydrocyclopropa[b]chromene-1a(1H)-carboxamide', 'PHCCC cpd', 'CHEMBL164770', 'SCHEMBL12648373', 'CHEBI:91731', 'DTXSID501028472', 'HMS3412A03', 'HMS3676A03', 'Benzo[b]cyclopropa[e]pyran-1a(1H)-carboxamide, 7,7a-dihydro-7-(hydroxyimino)-N-phenyl-, (E)-', 'CHA61087', 'EX-A2019', 'MFCD00947860', 'AKOS024456338', 'CS-5719', 'NCGC00024947-02', 'AC-35361', 'AS-53727', 'HY-100409', 'SR-01000597465', 'SR-01000597465-1', 'BRD-A48257147-001-01-9', '(7Z)-7-(Hydroxyimino)-N-phenyl-7,7a-dihydrocyclopropa[b]chromene-1a(1H)-carboxamide', 'Benzo[b]cyclopropa[e]pyran-1a(1H)-carboxamide,7,7a-dihydro-7-(hydroxyimino)-N-phenyl-,(E)-(9ci)', '(-) PHCCC', 'PHCCC', 'PHCCC', '179068-02-1']	294.100442	1.75697	positive	mcebio	pluskal_mce_1D1_H10_id
YGUFCDOEKKVKJK-UHFFFAOYSA-N	YGUFCDOEKKVKJK	CC1(N)CCN(c2cnc(-c3c(Cl)c(Cl)ccc3)c(N)n2)CC1	CC1(N)CCN(c2cnc(-c3c(Cl)c(Cl)ccc3)c(N)n2)CC1	SHP099	['SHP099', '1801747-42-1', '6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine', 'SHP-099', '6-(4-Azanyl-4-Methyl-Piperidin-1-Yl)-3-[2,3-Bis(Chloranyl)phenyl]pyrazin-2-Amine', '6-(4-Amino-4-methyl-1-piperidinyl)-3-(2,3-dichlorophenyl)-2-pyrazinamine', 'MFCD29059453', '2-Pyrazinamine, 6-(4-amino-4-methyl-1-piperidinyl)-3-(2,3-dichlorophenyl)-', '6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amin', '5OD', 'SHP099 free base', 'SHP099 2HCl', 'SHP-099 2HCl', 'CHEMBL4060033', 'SCHEMBL16914284', 'BDBM38019', 'US10093646, Compound 1', 'BCP18366', 'BXC74742', 'EX-A1067', 'NSC804254', 's6388', 'AKOS030526670', 'CS-5684', 'NSC-804254', 'SB18819', 'AC-35665', 'BS-16291', 'SY251378', 'DB-107836', 'HY-100388', 'A901187', 'EN300-21637536', 'Q27455906', 'SHP099', 'SHP099', '1801747-42-1']	351.101751	2.2089600000000003	positive	mcebio	pluskal_mce_1D1_H10_id
MQMKRQLTIWPEDM-UHFFFAOYSA-N	MQMKRQLTIWPEDM	Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc3nsnc3cc2)cc1	Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc3nsnc3cc2)cc1	956958-53-5	['956958-53-5', 'XL147', 'PI3K inhibitor X', 'N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide', 'XL147-II', 'N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide', 'N-(3-(benzo[c][1,2,5]thiadiazol-5-ylamino)quinoxalin-2-yl)-4-methylbenzenesulfonamide', '1033110-57-4', 'CHEBI:71957', 'Benzenesulfonamide, N-[3-(2,1,3-benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methyl-', 'N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methyl-benzenesulfonamide', 'N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide,', 'XL-147 derivative 2', 'Oprea1_361507', 'GTPL7963', 'SCHEMBL1792641', 'CHEMBL3218575', 'DTXSID10145779', 'HMS3654E06', 'BCP01861', 'EX-A1362', 'MFCD16621245', 'NSC754351', 'NSC755806', 'NSC801009', 's1118', 'AKOS015842552', 'AKOS022131419', 'CCG-269221', 'CS-0088', 'NSC-754351', 'NSC-755806', 'NSC-801009', 'PB33271', 'NCGC00346492-01', 'NCGC00346492-09', 'AC-23168', 'HY-11105', 'MS-28126', 'FT-0662582', 'SW219812-1', 'A20590', 'J-519683', 'BRD-K95901403-001-01-1', 'Q27088392', 'N-[3-(2,1,3-benzothiadiazol-6-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide', 'STL325024', 'EC-000.2364', 'J3.553.988C', 'Pilaralisib analogue', 'XL147 analogue', '956958-53-5', 'Pilaralisib analogue', '956958-53-5']	448.077616	2.3259300000000005	negative	mcebio	pluskal_mce_1D1_H10_id
YSYIWCNPSZNNKW-UHFFFAOYSA-N	YSYIWCNPSZNNKW	O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12	O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12	23146-22-7	['23146-22-7', 'IQ-1S', 'IQ-1S free acid', '11H-indeno[1,2-b]quinoxalin-11-one oxime', '11-nitroso-10H-indeno[1,2-b]quinoxaline', 'IQ-1S (free acid)', '11H-Indeno[1,2-b]quinoxalin-11-one, oxime', 'CHEMBL3393601', 'CHEMBL3759098', 'N-{11H-indeno[1,2-b]quinoxalin-11-ylidene}hydroxylamine', 'IQ-1Sfreeacid', 'Oprea1_442614', 'Oprea1_488472', 'CBDivE_004979', 'IQ-1S?', 'SCHEMBL23085645', 'SCHEMBL23876429', 'SZHHSFHOIDCNLD-JXAWBTAJSA-N', 'BCP17485', 'EX-A2394', 'YAA14622', 'BDBM50059656', 'BDBM50506717', 'MFCD00612483', 's6711', 'STK726872', 'AKOS000581547', 'AKOS001717606', 'AKOS032960254', 'CS-5661', 'Indeno[1,2-b]quinoxalin-6-one, oxime', 'NCGC00487402-01', 'AS-64875', 'DS-015827', 'HY-100233', 'I1125', '11h-indeno-[1,2-b]quinoxalin-11-one oxime', 'C74192', 'AB00075183-01', '(E)-11H-Indeno[1,2-b]quinoxalin-11-one oxime', '(Z)-11H-indeno[1,2-b]quinoxalin-11-one oxime', 'A912669', 'AG-690/33053038', 'SR-01000398752', 'SR-01000398752-1', '(11Z)-11H-Indeno[1,2-b]quinoxalin-11-one oxime #', '(11Z)-N-hydroxy-11H-indeno[1,2-b]quinoxalin-11-imine', 'N-[(11E)-INDENO[1,2-B]QUINOXALIN-11-YLIDENE]HYDROXYLAMINE', '11H-Indeno[1,2-b]quinoxaline-11-one oxime', 'J3.571.793E', 'A16062', '23146-22-7', 'IQ-1S (free acid)', '23146-22-7']	247.074562	2.601330000000001	both	mcebio	pluskal_mce_1D1_H10_id
NGTDJJKTGRNNAU-UHFFFAOYSA-N	NGTDJJKTGRNNAU	OC(Cc1ccncc1)C(Cl)(Cl)Cl	OC(Cc1ccncc1)C(Cl)(Cl)Cl	PETCM	['PETCM', '10129-56-3', 'alpha-(Trichloromethyl)-4-pyridineethanol', '1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol', '1,1,1-trichloro-3-pyridin-4-ylpropan-2-ol', '4-Pyridineethanol, alpha-(trichloromethyl)-', 'C8H8Cl3NO', 'NSC13699', '1-(trichloromethyl)-2-(4-pyridine)ethanol', 'Cambridge id 5156091', 'GTPL5242', 'SCHEMBL4017513', 'CHEBI:91963', 'DTXSID00279678', 'HMS3268C16', 'HMS3412F10', 'HMS3676F10', 'CCG-2272', 'EX-A7624', 'HB1292', 'HSCI1_000204', 'NSC-13699', 'AKOS000525447', 'SMP2_000143', 'MS-23407', 'HY-103349', 'CS-0027702', 'G12452', 'SR-01000597497', 'J-000358', 'SR-01000597497-1', 'BRD-A93477898-001-01-8', 'BRD-A93477898-001-02-6', 'BRD-A93477898-001-03-4', 'Q27088305', 'Z56764761', 'FT-0636635', 'PETCM', 'PETCM', '10129-56-3']	238.967147	2.30049	positive	mcebio	pluskal_mce_1D1_H11_id
GYYRMJMXXLJZAB-UHFFFAOYSA-N	GYYRMJMXXLJZAB	CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1	CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1	221529-58-4	['221529-58-4', 'RO1138452', 'Ro-1138452', 'CAY10441', 'CAY-10441', 'N-[4-[(4-propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine', 'N-(4-(4-isopropoxybenzyl)phenyl)-4,5-dihydro-1H-imidazol-2-amine', 'DH5W8F3S4H', '4,5-DIHYDRO-N-[4-[[4-(1-METHYLETHOXY)PHENYL]METHYL]PHENYL]-1H-IMIDAZOL-2-AMINE', '4,5-Dihydro-N-(4-((4-(1-methylethoxy)phenyl)methyl)phenyl)-1H-imadazol-2-amine', 'UNII-DH5W8F3S4H', 'N-(4-(4-isopropoxybenzyl)phenyl)-4,5-dihydro-1H-imidazol-2-amine4,5-Dihydro-N-(4-((4-(1-methylethoxy)phenyl)methyl)phenyl)-1H-imadazol-2-amine', 'CAY 10441', 'CHEMBL9540', 'GTPL1969', 'SCHEMBL4688516', 'DTXSID30176686', 'HMS3649D08', 'BCP26234', 'WIA52958', 'AKOS027422606', 'CAY10441RO1138452', 'AS-73353', 'HY-108912', 'CS-0031508', 'RO 1138452', 'RO1138452  CAY10441', 'C74126', 'A911071', 'SR-01000946701', 'J-014554', 'SR-01000946701-1', 'Q27088572', 'RO1138452; RO 1138452;CAY10441;CAY 10441;CAY-10441', '4, 5-dihydro-N-[4-[[4-(1-methylethoxy)phenyl]methyl]phenyl]-1H-imadazol-2-amine', 'N-(4-{[4-(propan-2-yloxy)phenyl]methyl}phenyl)-4,5-dihydro-1H-imidazol-2-amine', 'DB-114862', '221529-58-4', 'RO1138452', '221529-58-4']	309.184112	2.4832600000000005	positive	mcebio	pluskal_mce_1D1_H11_id
ZLJZDYOBXVOTSA-XMMPIXPASA-N	ZLJZDYOBXVOTSA	CC(CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1	C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1	610318-54-2	['610318-54-2', 'RGX-104 free Acid', 'Abequolixron', 'RGX-104', 'Abequolixron [USAN]', 'RGX-104 free form', 'RGX104 Free Acid', 'SB-742881', 'Q26B92650V', 'SB742881', 'CHEMBL573677', 'RGX104', '(R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)butoxy)phenyl)acetic acid', 'UNII-Q26B92650V', '610318-54-2 (free form)', 'WHO 11555', 'SB 742881', 'Benzeneacetic acid, 3-((3R)-3-(((2-chloro-3-(trifluoromethyl)phenyl)methyl)(2,2-diphenylethyl)amino)butoxy)-', '(R)-2-[3-[3-[[2-Chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino]-3-methylpropoxy]phenyl]acetic acid', 'Benzeneacetic acid, 3-[(3R)-3-[[[2-chloro-3-(trifluoromethyl)phenyl]methyl](2,2-diphenylethyl)amino]butoxy]-', 'RGX-104 free form?', 'ABEQUOLIXRON [INN]', 'ABEQUOLIXRON [WHO-DD]', 'SCHEMBL3976801', 'ZLJZDYOBXVOTSA-XMMPIXPASA-N', 'BDBM50300575', 'NSC813859', 'AKOS037649209', 'HY-111498A', 'NSC-813859', 'SB 742881; RGX-104 free form', 'BS-17201', 'CS-0080747', 'D80754', '(3-((3R)-3-(((2-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)METHYL)(2,2- DIPHENYLETHYL)AMINO)BUTOXY)PHENYL)ACETIC ACID', '{3-[(3R)-3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)butoxy]phenyl}acetic acid', '2-(3-((3R)-3-(((2-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)METHYL)(2,2-DIPHENYLETHYL)AMINO)BUTOXY)PHENYL)ACETIC ACID', '2-[3-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]phenyl]acetic acid', 'RGX-104 (free Acid)', '610318-54-2', 'RGX-104 (free Acid)', '610318-54-2']	595.210106	7.741640000000008	missing	mcebio	pluskal_mce_1D1_H11_id
MXUSGDMIHGLCNC-HNNXBMFYSA-N	MXUSGDMIHGLCNC	N#Cc1cc(Oc2c3CC(F)(F)C(O)c3c(S(=O)(=O)C(F)F)cc2)cc(F)c1	N#Cc1cc(Oc2c3CC(F)(F)[C@@H](O)c3c(S(=O)(=O)C(F)F)cc2)cc(F)c1	PT2399	['PT2399', '1672662-14-4', '3-({(1s)-7-[(Difluoromethyl)sulfonyl]-2,2-Difluoro-1-Hydroxy-2,3-Dihydro-1h-Inden-4-Yl}oxy)-5-Fluorobenzonitrile', 'PT-2399', '3-[(1S)-7-(Difluoromethylsulfonyl)-2,2-difluoro-1-hydroxy-indan-4-yl]oxy-5-fluoro-benzonitrile', '3-[[(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile', 'CHEMBL4165848', 'SCHEMBL16560855', 'MXUSGDMIHGLCNC-HNNXBMFYSA-N', 'US9896418, Compound 15', 'BDBM372976', 'EX-A4289', 'NSC818435', 'PT2339', 's8351', 'AKOS040736535', 'NSC-818435', 'AC-36551', 'MS-27338', 'HY-108697', 'CS-0030117', 'G16664', '3-{[(1S)-7-difluoromethanesulfonyl-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy}-5-fluorobenzonitrile', '86D', 'J3.589.278H', 'PT2399', 'PT2399', '1672662-14-4']	419.02507	2.513820000000001	negative	mcebio	pluskal_mce_1D1_H11_id
AZNHWXAFPBYFGH-UHFFFAOYSA-N	AZNHWXAFPBYFGH	CC1(C)Oc2c(ccc(NS(C)(=O)=O)c2)N(c2ccc(F)cc2)C1=O	CC1(C)Oc2c(ccc(NS(C)(=O)=O)c2)N(c2ccc(F)cc2)C1=O	945966-46-1	['945966-46-1', 'MT-3995', 'N-(4-(4-Fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-7-yl)methanesulfonamide', 'CHEMBL2181929', 'MT3995', '832663U2NB', 'N-(4-(4-Fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methanesulfonamide', 'Methanesulfonamide, N-(4-(4-fluorophenyl)-3,4-dihydro-2,2-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-', 'N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methanesulfonamide', 'SCHEMBL753911', 'UNII-832663U2NB', 'GTPL12039', 'AZNHWXAFPBYFGH-UHFFFAOYSA-N', 'DTXSID401337181', 'GLXC-25862', 'EX-A7105', 'VMB96646', 'BDBM50004519', 'MFCD31657369', 'AKOS037649320', 'DB15024', 'compound 39 [PMID: 35652647]', 'BS-18041', 'HY-109002', 'CS-0030433', 'D80760', 'Q27269381', 'N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide', 'N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H -1,4-benzoxazin-7-yl]methanesulfonamide', 'N-[4-(4-Fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzooxazine-7-yl]methanesulfonamide', 'Apararenone', '945966-46-1', 'Apararenone', '945966-46-1']	364.089306	1.42866	negative	mcebio	pluskal_mce_1D1_H11_id
JUHTXZGCTPDXRU-UHFFFAOYSA-N	JUHTXZGCTPDXRU	Cc1nc(-c2c(-c3cc4c(cc3)OCO4)nc(C34CCC(C(N)=O)(CC3)CC4)[nH]2)ccc1	Cc1nc(-c2c(-c3cc4c(cc3)OCO4)nc(C34CCC(C(N)=O)(CC3)CC4)[nH]2)ccc1	SM 16	['SM 16', '614749-78-9', 'SM16', '4-(4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide', '4-[4-(1,3-Benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-bicyclo[2.2.2]octane-1-carboxamide', 'CID 10387982', 'SCHEMBL376161', 'SM16?', 'BCP30149', 'EX-A2801', 'SM-16; SM 16', 'AKOS037515629', 'AC-31419', 'BS-17206', 'HY-111482', 'CS-0042167', 'D80366', '4-[4-(1,3-Benzodioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide', '4-[4-(2H-1,3-benzodioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide', '4-[4-(1,3-Benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide', 'SM 16', 'SM 16', '614749-78-9']	430.200491	2.4588399999999995	both	mcebio	pluskal_mce_1D1_H11_id
QUEIKILOAGDRRO-UHFFFAOYSA-N	QUEIKILOAGDRRO	CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2	CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2	NUCC-390	['NUCC-390', '1060524-97-1', 'piperidin-1-yl-[1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone', 'Piperidin-1-yl(1-propyl-5-((2-(pyridin-4-yl)ethyl)amino)-4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone', 'SCHEMBL18209816', 'EX-A5573', 'NSC788841', 'AKOS040733884', 'NSC-788841', 'TS-07846', 'HY-111793', 'CS-0092322', 'NUCC-390 (dihydrochloride)', '2749281-71-6', 'NUCC-390 DIHYDROCHLORIDE', 'HY-111793A', 'MS-28642', 'CS-0120943', 'F82681', 'NUCC-390', 'NUCC-390 (dihydrochloride)', None]	395.268511	2.7849600000000008	positive	mcebio	pluskal_mce_1D1_H11_id
MCZUXEWWARACSP-UHFFFAOYSA-N	MCZUXEWWARACSP	C#Cc1cccc2ccccc12	C#Cc1cccc2ccccc12	1-Ethynylnaphthalene	['1-Ethynylnaphthalene', '15727-65-8', 'Naphthalene, 1-ethynyl-', 'MFCD02093737', '304905-17-7', 'alpha-Naphthylacetylene', 'naphthylacetylene', '1-naphthylethyne', 'ethynylnaphthalene', '1-naphthylacetylene', '1-ethynyl-naphthalene', '1-Ethynyl -naphthalene', 'I+/--ethynylnaphthalene', '1-Ethynylnaphthalene, 97%', 'DTXSID90935650', 'AMY19110', 'BBL102318', 'STL556117', 'AKOS005257076', 'MS-20422', 'PD102345', 'SY058294', 'DB-019180', 'DB-312180', 'HY-111430', 'CS-0040672', 'F21368', 'EN300-1254862', 'J-009399', 'InChI=1/C12H8/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h1,3-9', 'FT-0723095', '1-Ethynylnaphthalene', '1-Ethynylnaphthalene', '15727-65-8']	152.0626	2.3379700000000003	missing	mcebio	pluskal_mce_1D1_H11_id
HGUYAIJBXSQXGV-UHFFFAOYSA-N	HGUYAIJBXSQXGV	Cc1cc(C)c(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)cc1	Cc1cc(C)c(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)cc1	Auxinole	['Auxinole', '86445-22-9', '4-(2,4-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid', 'BS-45814', 'EX-A6917', 'AKOS040741185', 'HY-111444', 'CS-0040871', 'E85692', 'Auxinole', 'Auxinole', '86445-22-9']	321.136493	3.578680000000001	both	mcebio	pluskal_mce_1D1_H11_id
OHKDVDMWRKFZRB-UHFFFAOYSA-N	OHKDVDMWRKFZRB	CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1	CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1	ETP-46321	['ETP-46321', '1252594-99-2', '5-(2-((4-(methylsulfonyl)piperazin-1-yl)methyl)-8-morpholinoimidazo[1,2-a]pyrazin-6-yl)pyrimidin-2-amine', 'CHEMBL2087474', '5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine', 'ETP46321', 'SCHEMBL10100315', 'BCP19935', 'CAC59499', 'EX-A1284', 'BDBM50420714', 'CS-3350', 'ETP-46321?', 'AC-36139', 'HY-12340', 'MS-28782', 'F85058', 'A926380', '5-(2-((4-(methyl sulfonyl)piperazin-1-yl)methyl)-8-morpholinoimidazo[1,2-a]pyrazin-6-yl)pyrimidin-2-amine', '5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-yl-imidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine', '5-{2-[(4-methanesulfonylpiperazin-1-yl)methyl]-8-(morpholin-4-yl)imidazo[1,2-a]pyrazin-6-yl}pyrimidin-2-amine', 'ETP 46321;ETP46321', 'ETP-46321', 'ETP-46321', '1252594-99-2']	473.195757	-1.727859999999995	positive	mcebio	pluskal_mce_1D1_H12_id
BWDQBBCUWLSASG-MDZDMXLPSA-N	BWDQBBCUWLSASG	O=C(C=Cc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO	O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO	Dacinostat	['Dacinostat', '404951-53-7', 'NVP-LAQ824', 'LAQ824', 'LAQ-824', 'Dacinostat [INN]', 'LAQ824 (Dacinostat)', '(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide', 'CHEMBL356066', '2-Propenamide, N-hydroxy-3-[4-[[(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-', 'Dacinostat (NVP-LAQ824, LAQ824)', 'V10P524501', '(2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino]methyl}phenyl)prop-2-enamide', '(E)-N-Hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]meth yl]phenyl]prop-2-enamide', '(2E)-N-hydroxy-3-[4-({(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide', '(2e)-n-hydroxy-3-[4-[[(2-hydroxyethyl)[2-(1h-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide', 'NVP-LAQ 824', 'NVP-LAQ824;LAQ824', 'UNII-V10P524501', '(2E)-N-Hydroxy-3-(4-(((2-hydroxyethyl)(2-(1H-indol-3-yl)ethyl)amino)methyl)phenyl)propenamide', '(2E)-N-Hydroxy-3-(4-({(2-hydroxyethyl)(2-(1H-indol-3-yl)ethyl)amino}methyl)phenyl)propenamide', '2-Propenamide, N-hydroxy-3-(4-(((2-hydroxyethyl)(2-(1H-indol-3-yl)ethyl)amino)methyl)phenyl)-, (2E)-', 'DACINOSTAT [WHO-DD]', 'SCHEMBL95240', 'MLS006010418', 'MLS006011098', 'SCHEMBL181782', 'GTPL7497', 'LAQ824,NVP-LAQ824', 'BDBM19428', 'CHEBI:94063', 'DTXSID50870351', 'BCP01747', 'EX-A2226', 'MFCD09970778', 's1095', 'AKOS015899788', 'LAQ824; Dacinostat; NVP-LAQ824', 'BCP9000839', 'CCG-208761', 'CS-1974', '(E)-3-(4-(((2-(1H-indol-3-yl)ethyl)(2-hydroxyethyl)amino)methyl)phenyl)-N-hydroxyacrylamide', 'NCGC00345539-05', 'AC-35358', 'AS-74728', 'HY-13606', 'SMR004701446', 'SMR004702886', 'SW219385-1', 'N10565', 'A825135', 'BRD-K56957086-001-02-2', 'Q27076972', '(E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-oxidanyl-prop-2-enamide', '(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide', 'LAQ824 (NVP-LAQ824,Dacinostat)', 'EC-000.2469', 'NVP-LAQ824; LAQ824', 'Dacinostat', 'Dacinostat', '404951-53-7']	379.189592	2.13095	both	mcebio	pluskal_mce_1D1_H12_id
HDZZVAMISRMYHH-KCGFPETGSA-N	HDZZVAMISRMYHH	Nc1c2ccn(C3OC(CO)C(O)C3O)c2ncn1	Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1	tubercidin	"['tubercidin', '7-Deazaadenosine', '69-33-0', 'Sparsomycin A', 'Tubercidine', 'U-10071', 'sparsamycin A', 'CHEMBL267099', 'M351LCX45Y', 'Antibiotic XK 101-1', 'CHEBI:48267', '7H-Pyrrolo(2,3-d)pyrimidine, 4-amino-7-beta-D-ribofuranosyl-', '7-deaza-adenosine', 'SKI 26996', 'MFCD00056012', '7-beta-D-Ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '(2R,3R,4S,5R)-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '4-Amino-7-(|A-D-ribofuranosyl)pyrrolo[2,3-d]pyrimidine', 'U10071', '7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '2-(4-Amino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', 'EINECS 200-703-4', 'BRN 0038498', 'UNII-M351LCX45Y', 'AI3-52353', 'NSC-56408', '1pr5', '4-Amino-7-(beta-D-ribofuranosyl)-pyrrolo(2,3-d)pyrimidine', '4-Amino-7-beta-D-ribofuranosyl-7H-pyrrolo(2,3-d)pyrimidine', '4-Amino-7beta-D-ribofuranosyl-7H-pyrrolo(2,3-d)pyrimidine', '7-beta-D-Ribofuranosyl-7H-pyrrolo(2,3-d)pyrimidine-4-amine', '7beta-D-Ribofuranosyl-7H-pyrrolo(2,3-d)pyrimidine-4-amine', 'TUBERCIDIN [MI]', '7H-Pyrrolo(2,3-d)pyrimidin-4-amine, 7-beta-D-ribofuranosyl-', '7H-Pyrrolo(2,3-d)pyrimidine, 4-amino-7beta-D-ribofuranosyl-', 'Tubercidin Trifluoroacetate', 'cid_6245', 'SCHEMBL8259', '4-26-00-01117 (Beilstein Handbook Reference)', 'MLS001074702', 'BIDD:GT0715', 'GTPL4755', 'HDZZVAMISRMYHH-KCGFPETGSA-N', '7-beta-CD-ribofuranosyl-7H-pyrrolo(2,3-d)pyrimidin-4-amine', '7-beta-D-ribofuranosyl-7H-pyrrolo-(2,3-d)pyrimidin-4-amine', 'DTXSID701018946', 'HMS2269L05', 'EX-A1062', 'BDBM50000298', 'AKOS024464517', 'CS-5578', 'DB03172', '(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'NCGC00163638-01', 'AC-32279', 'BS-17423', 'SMR000471894', 'HY-100126', 'NS00011706', 'SR-01000765501', 'Tubercidin, from Streptomyces tubercidicus, ~95%', 'SR-01000765501-3', 'W-203540', 'Q27089034', '4-Amino-7-(b-D-ribofuranosyl)pyrrolo[2,3-d]pyrimidine', '4-amino-7beta-D-ribofuranosyl-7H-pyrrolo[2, 3-d]pyrimidine', '7-.BETA.-D-RIBOFURANOSYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-AMINE', ""''2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL"", '(2R,3R,4S,5R)-2-(4-Amino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', '(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5R)-2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol', '2-(4-Amino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol (Tubercidin)', '2-(4-Amino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol(tubercidin)', '7-Deaza-rA', 'tubercidin', 'Tubercidin', '69-33-0']"	266.101505	-2.18403	both	mcebio	pluskal_mce_1D1_H12_id
WKDNQONLGXOZRG-TXDAUAKNSA-N	WKDNQONLGXOZRG	CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)C32N=C(C)C(N)=N2)cnc1	CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)[C@@]32N=C(C)C(N)=N2)cnc1	(1alpha,1'S,4beta)-Lanabecestat	"[""(1alpha,1'S,4beta)-Lanabecestat"", '1384082-96-5', ""(1|A,1'S,4|A)-Lanabecestat"", ""(1r,1'S,4S)-4-Methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine"", ""(1alpha,1'S,4beta)-AZD3293"", 'SCHEMBL9947972', 'SCHEMBL9947974', 'CHEMBL3653669', 'CHEMBL4467519', 'SCHEMBL10249926', 'BDBM136734', ""(1??,1'S,4??)-Lanabecestat"", 'US8865911, 20a Isomer 2', 'AKOS040732224', 'HY-100740C', 'MS-27131', 'CS-0106574', 'G17091', ""(1a,1'S,4b)-Lanabecestat"", 'DTXSID401032008', ""(1a,1'S,4b)-AZD3293"", ""(1α,1'S,4β)-Lanabecestat"", ""(1α,1'S,4β)-AZD3293; (1α,1'S,4β)-LY3314814"", ""(1alpha,1'S,4beta)-Lanabecestat"", ""(1α,1'S,4β)-Lanabecestat"", '1384082-96-5']"	412.226312	3.6918500000000014	positive	mcebio	pluskal_mce_1D1_H12_id
DJNZZLZKAXGMMC-UHFFFAOYSA-N	DJNZZLZKAXGMMC	COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc(C(=O)NC2CCN(C)CC2)c1	COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc(C(=O)NC2CCN(C)CC2)c1	Ro3280	['Ro3280', '1062243-51-9', 'Ro 3280', 'Ro5203280', 'PharmaGSID_48511', '4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide', '4-[(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'CHEMBL2392553', 'DTXSID4048511', '4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide', '4-({9-CYCLOPENTYL-7,7-DIFLUORO-5-METHYL-6-OXO-8H-PYRIMIDO[4,5-B][1,4]DIAZEPIN-2-YL}AMINO)-3-METHOXY-N-(1-METHYLPIPERIDIN-4-YL)BENZAMIDE', '79C', 'TPKI-24', 'GTPL9403', 'SCHEMBL1559146', 'DTXCID7028485', 'HMS3653O21', 'BCP07189', 'EX-A2150', 'Tox21_303518', 'BDBM50435735', 'NSC762154', 's7248', 'AKOS026750574', 'CCG-269974', 'compound 7 [PMID: 22172702]', 'CS-1673', 'NSC-762154', 'SB19474', 'NCGC00257406-01', 'NCGC00386371-04', 'Ro-5203280', '4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide', 'AS-78052', 'DA-48061', 'HY-15161', 'RO3280, >=98% (HPLC)', 'NS00015651', 'SW219316-1', 'CAS-1062243-51-9', 'F84977', '4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'Ro-3280', 'FT-0744236', '4-[(9-Cyclopentyl-7,7-difluoro-6,7,8,9-tetrahydro-5-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide', 'Ro3280', 'Ro3280', '1062243-51-9']	543.276944	1.3739400000000006	both	mcebio	pluskal_mce_1D1_H12_id
CMYQQADDUUDCCA-UHFFFAOYSA-N	CMYQQADDUUDCCA	O=C1c2ccccc2C(=O)c2c1nc(-c1ccccc1)o2	O=C1c2ccccc2C(=O)c2c1nc(-c1ccccc1)o2	sjb2-043	['sjb2-043', '63388-44-3', '2-PHENYLNAPHTHO[2,3-D]OXAZOLE-4,9-DIONE', '2-phenylbenzo[f][1,3]benzoxazole-4,9-dione', 'CHEMBL3407552', 'SJB2 043', '2-Phenyl-naphth[2,3-d]oxazole-4,9-dione', '2-phenyl-naphtho[2,3-d]oxazole-4,9-dione', 'SCHEMBL7808226', 'GTPL12225', 'DTXSID40333501', 'SJB2043', 'BCP11060', 'EX-A3261', '2-phenyl-naphthoxazole-4,9-quinone', 'BDBM50069763', 'FD5016', 'MFCD26960957', 'AKOS027254768', 'CS-1650', 'AC-36369', 'BS-17354', 'HY-15757', 'A917582', '2-Phenyl-4,9-dihydronaphtho[2,3-d]oxazole-4,9-dione', 'sjb2-043', 'SJB2-043', '63388-44-3']	275.058243	2.5181400000000007	missing	mcebio	pluskal_mce_1D1_H12_id
CZZCAOGIEGXMBZ-UHFFFAOYSA-N	CZZCAOGIEGXMBZ	CCCNc1nn2c(-c3cc4c(cc3)[nH]nc4)cnc2cc1	CCCNc1nn2c(-c3cc4c(cc3)[nH]nc4)cnc2cc1	CHR-6494	['CHR-6494', '1333377-65-3', '3-(1H-indazol-5-yl)-N-propylimidazo[1,2-b]pyridazin-6-amine', 'CHEMBL5178368', '3-(1H-Indazol-5-yl)-N-propylimidazo-[1,2-b]pyridazin-6-amine', 'Imidazo[1,2-b]pyridazin-6-amine, 3-(1H-indazol-5-yl)-N-propyl-', '3-(2H-indazol-5-yl)-N-propylimidazo[1,2-b]pyridazin-6-amine', 'SCHEMBL25009244', 'CHR6494', 'DTXSID90742629', 'BCP06799', 'BDBM50587785', 'AKOS025149446', 'CS-0994', 'NCGC00370724-05', 'NCGC00370724-06', 'DA-25622', 'HY-15217', 'F84874', 'A899134', 'FT-0734501', 'CHR-6494', 'CHR-6494', '1333377-65-3']	292.143645	1.6912399999999996	positive	mcebio	pluskal_mce_1D1_H12_id
OEBIHOVSAMBXIB-SJKOYZFVSA-N	OEBIHOVSAMBXIB	CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1	C[C@@H]1CCc2c(cc(F)cn2)[C@H]2CCCN2c2nc3c(cnn3cc2)C(=O)N1	Selitrectinib	['Selitrectinib', 'LOXO-195', '2097002-61-2', 'LOXO195', '(6R,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one', 'LOXO 195(Selitrectinib)', '0J45910S3X', '(13E,14E,22R,6R)-35-fluoro-6-methyl-7-aza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(3,2)-pyridina-2(1,2)-pyrrolidinacyclooctaphan-8-one', '(3aR,10R)-5-Fluoro-1,2,3,3a,8,9,10,11-octahydro-10-methyl-12H-15,17-ethenopyrazolo[3,4-d]pyrido[2,3-k]pyrrolo[2,1-m][1,3,7]triazacyclotridecin-12-one', 'UNII-0J45910S3X', 'SelitrectinibLOXO-195', 'SELITRECTINIB [INN]', 'SELITRECTINIB [WHO-DD]', 'CHEMBL4297627', 'SCHEMBL18823882', 'GTPL10314', 'Selitrectinib pound LOXO-195)', 'EX-A1873', 'XID00261', 'BDBM50507492', 'NSC809970', 's8636', 'AKOS037648883', 'DB14896', 'NSC-809970', 'BAY 2731954', 'BAY-2731954', 'AC-32662', 'BS-15941', 'example 28 [WO2017075107A1]', 'HY-101977', 'CS-0022378', 'A934608', '(13E,14E,22R,6R)-35-fluoro-6-methyl-7-aza-1(5,3)pyrazolo[1,5-a]pyrimidina-3(3,2)pyridina-2(1,2)pyrrolidinacyclooctaphan-8-one', '(22R,6R)-35-FLUORO-6-METHYL-1(5,3)-PYRAZOLO(1,5-A)PYRIMIDINA-3(3,2)-PYRIDINA-2(1,2)-PYRROLIDINACYCLOOCTAPHAN-8-ONE', '(3aR,10R)-5-Fluoro-1,2,3,3a,8,9,10,11-octahydro-10-methyl-12H-15,17-Ethenopyrazolo[3,4-d]pyrido[2,3-k]pyrrolo[2,1-m][1,3,7]triazacyclotridecin-12-one,', '(6R,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexaazapentacyclo[16.5.2.0,.0,.0,pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one', '12H-15,17-Ethenopyrazolo[3,4-d]pyrido[2,3-k]pyrrolo[2,1-m][1,3,7]triazacyclotridecin-12-one, 5-fluoro-1,2,3,3a,8,9,10,11-octahydro-10-methyl-, (3aR,10R)-', '12H-5,7-ETHENOPYRAZOLO(3,4-D)PYRIDO(2,3-K)PYRROLO(2,1-M)(1,3,7)TRIAZACYCLOTRIDECIN-12-ONE, 5-FLUORO-1,2,3,3A,8,9,10,11-OCTAHYDRO-10-METHYL-, (3AR,10R)-', 'Cas registry number 2097002-61-2 ~1~1 C20 H21 F N6 O 10H-5,7-ethenopyrazolo(3,4-d)pyrido(2,3-k)pyrrolo(2,1-m)(1,3,7)triazacyclotridecin-10-one, 17-fluoro-1,2,3,11,12,13,14,18b-octahydro-12-methyl-, (12R,18bR)-', 'Selitrectinib', 'Selitrectinib', '2097002-61-2']	380.176088	1.91045	positive	mcebio	pluskal_mce_1D1_H12_id
KSNUCNRMDYJBKT-UHFFFAOYSA-N	KSNUCNRMDYJBKT	CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1	CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1	131631-89-5	['131631-89-5', 'Opc 21268', 'OPC-21268', 'Fuscoside', '1-(1-(4-(3-Acetylaminopropoxy)benzoyl)-4-piperidyl)-3,4-dihydro-2(1H)-quinolinone', 'Acetamide, N-[3-[4-[[4-(3,4-dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl]carbonyl]phenoxy]propyl]-', 'N-(3-(4-(4-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)piperidine-1-carbonyl)phenoxy)propyl)acetamide', 'CHEMBL296908', 'OPC-1268', 'N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]acetamide', 'Acetamide, N-(3-(4-((4-(3,4-dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl)carbonyl)phenoxy)propyl)-', 'N-(3-{4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy}propyl)acetamide', 'OPC-21268 hydrate', 'GTPL2196', 'SCHEMBL3504368', 'DTXSID70927295', 'EX-A593', '33U7944QCQ', 'BCP14853', 'BDBM50029644', 'AKOS024457877', 'OPC-21268;OPC21268', 'NCGC00370961-01', 'AC-35504', 'DA-46083', 'HY-15009', 'MS-28145', 'N-[3-[4-[[4-(3,4-Dihydro-2-oxo-1(2H)quinolinyl)-1-piperidinyl]carbonyl]phenoxy]propyl]-acetamide', 'CS-0003694', 'A856968', 'L001417', 'J-006031', 'Q27088205', '1-[1-[4-(3-Acetylaminopropoxy)benzoyl]-4-piperidyl]-3,4-dihydroquinolin-2(1H)-one', '1262770-69-3', 'N-(3-{4-[4-(2-Oxo-3,4-dihydro-2H-quinolin-1-yl)-piperidine-1-carbonyl]-phenoxy}-propyl)-acetamide', 'N-(3-{4-[4-(2-Oxo-3,4-dihydroquinolin-1(2H)-yl)piperidine-1-carbonyl]phenoxy}propyl)ethanimidic acid', 'N-[3-[4-[[4-(3,4-dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl]carbonyl]phenoxy]propyl]acetamide', 'FT-0700164', '131631-89-5', 'Fuscoside', '131631-89-5']	449.231456	2.22316	both	mcebio	pluskal_mce_1D1_H12_id
KFGSQOIWOCDWAS-UHFFFAOYSA-N	KFGSQOIWOCDWAS	O=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5ccc(OC(F)(F)F)cc5)nc4cc3)cc2)CC1	O=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5ccc(OC(F)(F)F)cc5)nc4cc3)cc2)CC1	DGAT1-IN-1	['DGAT1-IN-1', '1449779-49-0', '2-(trans-4-(4-(2-((4-(Trifluoromethoxy)benzyl)carbamoyl)imidazo[1,2-a]pyridin-6-yl)phenyl)cyclohexyl)acetic acid', '2-((1r,4r)-4-(4-(2-((4-(trifluoromethoxy)benzyl)carbamoyl)imidazo[1,2-a]pyridin-6-yl)phenyl)cyclohexyl)acetic acid', '2-[(1r,4r)-4-{4-[2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid', '2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid', 'CHEMBL3898804', 'SCHEMBL15188393', 'SCHEMBL16762675', 'KFGSQOIWOCDWAS-JZEGNIGUSA-N', 'KFGSQOIWOCDWAS-XUTJKUGGSA-N', 'BDBM209513', 'BCP11076', 'EX-A1840', 'ZHC77949', 'MFCD28167832', 'AKOS027252122', 'CS-3431', 'NCGC00390579-01', 'AC-36201', 'HY-12425', 'MS-30084', 'US9271969, 1', 'A926656', '(4-{4-[2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl)acetic acid', 'rel-2-((1r,4r)-4-(4-(2-((4-(Trifluoromethoxy)benzyl)carbamoyl)imidazo[1,2-a]pyridin-6-yl)phenyl)cyclohexyl)acetic acid', 'DGAT1-IN-1', 'DGAT1-IN-1', '1449779-49-0']	551.203191	5.357630000000006	missing	mcebio	pluskal_mce_1D1_H13_id
KLGQSVMIPOVQAX-UHFFFAOYSA-N	KLGQSVMIPOVQAX	O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2	O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2	284028-89-3	['284028-89-3', 'XAV-939', 'XAV939', '3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-one', 'XAV 939', 'C14H11F3N2OS', 'CHEBI:62878', '2-[4-(trifluoromethyl)phenyl]-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one', 'CHEMBL1086580', 'XAV-939 (GMP)', '2-(4-(trifluoromethyl)phenyl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol', 'CID 2726824', '2-[4-(trifluoromethyl)phenyl]-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-ol', '2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiino[4,3-d]pyrimidin-4-ol', '2-[4-(Trifluoromethyl)phenyl]-7,8-Dihydro-5h-Thiopyrano[4,3-D]pyrimidin-4-Ol', 'NVP-XAV-939', '2-(4-(trifluoromethyl)phenyl)-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidin-4(5H)-one', 'NVP-XAV 939', 'KLGQSVMIPOVQAX-UHFFFAOYSA-N', 'XAV', 'MFCD16879017', '3kr8', '3uh4', 'Maybridge3_005018', 'NVP-XAV939', 'MLS006012021', 'G2MY39VR77', 'SCHEMBL7783488', 'TB3748-GMP', 'SCHEMBL15315468', 'DTXSID60369423', 'XAV939,XAV-939', 'BCPP000009', 'HMS1445E02', 'HMS3414D07', 'HMS3648B17', 'HMS3654O16', 'HMS3678D07', 'HMS3743E05', 'BCP02128', 'EX-A1760', 'BDBM50188594', 'BDBM50318567', 'HB0660', 'HY-15147G', 'NSC755761', 's1180', 'AKOS015954858', 'AKOS024457786', 'AKOS026750243', 'CCG-208105', 'CS-0494', 'NSC-755761', 'SB19432', 'IDI1_016405', 'NCGC00250397-01', 'NCGC00484998-01', 'AC-28393', 'CS-10386', 'HY-15147', 'SMR003874205', 'XAV939, >=98% (HPLC)', 'CS-0615627', 'FT-0675873', 'SW218311-2', 'X0077', 'A25698', 'EN300-6732792', 'SR-01000946403', 'J-511234', 'SR-01000946403-1', 'BRD-K12762134-001-01-3', 'BRD-K12762134-001-05-4', 'Q27132250', 'Z2235801832', '2-(4-(Trifluoromethyl)phenyl)-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one', '2-(4-(trifluoromethyl)phenyl)-7,8-dihydro-1H-thiopyrano[4,3-d]pyrimidin-4(5H)-one', '2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiopyrano-[4,3-d]pyrimidin-4-ol', '2-[4-(trifluoromethyl)phenyl]-1H,4H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one', '2-[4-(TRIFLUOROMETHYL)PHENYL]-3H,5H,7H,8H-THIOPYRANO[4,3-D]PYRIMIDIN-4-ONE', '4H-Thiopyrano[4,3-d]pyrimidin-4-one, 3,5,7,8-tetrahydro-2-[4-(trifluoromethyl)phenyl]-', '4H-Thiopyrano[4,3-d]pyrimidin-4-one, 3,5,7,8-tetrahydro-2-[4-(trifluoromethyl)phenyl]-?', 'DB-067924', '284028-89-3', 'XAV-939', '284028-89-3']	312.054419	3.600740000000002	both	mcebio	pluskal_mce_1D1_H13_id
MWKSRKSEWLRPBL-UHFFFAOYSA-N	MWKSRKSEWLRPBL	Cc1c(Nc2nc(-c3cnccc3)nc3nn(C)cc23)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	Cc1c(Nc2nc(-c3cnccc3)nc3nn(C)cc23)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	NVP-BHG712 isomer	['NVP-BHG712 isomer', '2245892-85-5', '4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide', 'DWT', 'NVP-BHG712 isomer?', 'SCHEMBL16111548', 'AKOS040744326', 'CS-0469', 'HY-13258', 'MS-29352', 'F84223', '4-methyl-3-((2-methyl-6-(pyridin-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)-N-(3-(trifluoromethyl)phenyl)benzamide', '4-methyl-3-[(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide', '4-methyl-3-{[2-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-N-[3-(trifluoromethyl)phenyl]benzamide', 'NVP-BHG712 isomer', 'NVP-BHG712 isomer', '2245892-85-5']	503.168143	3.634020000000002	both	mcebio	pluskal_mce_1D1_H13_id
WOSMCMULWWHMIV-UHFFFAOYSA-N	WOSMCMULWWHMIV	O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1	O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1	1380392-05-1	['1380392-05-1', 'JMS-17-2', '5-(3-(4-(4-chlorophenyl)piperidin-1-yl)propyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one', '5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one', '5-{3-[4-(4-chlorophenyl)piperidin-1-yl]propyl}-4h,5h-pyrrolo[1,2-a]quinoxalin-4-one', '5-{3-[4-(4-chlorophenyl)piperidin-1-yl]propyl}pyrrolo[1,2-a]quinoxalin-4-one', 'C25H26ClN3O', 'SCHEMBL9107138', 'CHEMBL4803066', 'GTPL10390', 'WOSMCMULWWHMIV-UHFFFAOYSA-N', 'BCP31312', 'EX-A3610', 'JMS 17-2', 'MFCD30489012', 'AKOS030527051', 'SB41048', 'AC-36472', 'BS-15452', 'HY-123918', 'CS-0087472', 'S0135', 'EN300-323100', 'JMS172; JMS 17 2; JMS17-2; JMS-172; JMS 17-2; JMS-17 2', '5-[3-[4-(4-Chlorophenyl)-1-piperidinyl]propyl]pyrrolo[1,2-a]quinoxalin-4(5H)-one', 'Pyrrolo[1,2-a]quinoxalin-4(5H)-one,5-[3-[4-(4-chlorophenyl)-1-piperidinyl]propyl]-', '1380392-05-1', 'JMS-17-2', '1380392-05-1']	419.17644	5.379850000000006	positive	mcebio	pluskal_mce_1D1_H13_id
UMOGNCVNHXWFIX-VIFPVBQESA-N	UMOGNCVNHXWFIX	CC(O)CNC(=O)c1c(N)cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1	C[C@H](O)CNC(=O)c1c(N)cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1	GLPG2451	['GLPG2451', '2055015-61-5', 'UNII-W94ID4MZ81', 'W94ID4MZ81', 'CHEMBL4785210', 'GLPG-2451', '3-amino-N-[(2S)-2-hydroxypropyl]-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridine-2-carboxamide', '2-Pyridinecarboxamide, 3-amino-N-((2S)-2-hydroxypropyl)-5-((4-(trifluoromethoxy)phenyl)sulfonyl)-', '2-Pyridinecarboxamide, 3-amino-N-[(2S)-2-hydroxypropyl]-5-[[4-(trifluoromethoxy)phenyl]sulfonyl]-', 'SCHEMBL18279096', 'UMOGNCVNHXWFIX-VIFPVBQESA-N', 'BDBM50566257', 'AKOS040740795', 'MS-27341', 'HY-119936', 'CS-0078808', 'G16775', 'GLPG2451', 'GLPG2451', '2055015-61-5']	419.076276	0.3920500000000005	negative	mcebio	pluskal_mce_1D1_H13_id
APPXQUDJLJXULP-UHFFFAOYSA-N	APPXQUDJLJXULP	CCn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(OC(F)(F)F)ccc2)CC3)c2c(N)ncnc21	CCn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(OC(F)(F)F)ccc2)CC3)c2c(N)ncnc21	RIPK1-IN-7	['RIPK1-IN-7', '2300982-44-7', 'CHEMBL4281823', '1-(5-(4-Amino-7-ethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-(trifluoromethoxy)phenyl)ethan-1-one', '1-[5-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone', '1-(5-{4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl}-2,3-dihydroindol-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone', 'RIPK1 inhibitor 22b', 'SCHEMBL22374924', 'GTPL10155', 'APPXQUDJLJXULP-UHFFFAOYSA-N', 'BDBM50466038', 'AKOS040736669', 'compound 22b [PMID: 30480444]', '1-(5-{4-Amino-7-ethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2,3-dihydro-1H-indol-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethan-1-one', 'MS-28948', 'HY-119933', 'CS-0078801', 'G16773', 'RIPK1-IN-7', 'RIPK1-IN-7', '2300982-44-7']	481.17256	2.58931	positive	mcebio	pluskal_mce_1D1_H13_id
PLIVFNIUGLLCEK-UHFFFAOYSA-N	PLIVFNIUGLLCEK	C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1	C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1	CUDC-101	['CUDC-101', '1012054-59-9', 'CUDC 101', 'CUDC101', '7-(4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide', '7-[[4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-yl]oxy]-N-hydroxyheptanamide', 'CHEMBL598797', '1A7Y9MP123', '7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide', '7-((4-((3-ethynylphenyl)amino)-7-methoxyquinazolin-6-yl)oxy)-N-hydroxyheptanamide', '7-((4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-yl)oxy)-N-hydroxyheptanamide', '7-({4-[(3-ethynylphenyl)amino]-7-methoxyquinazolin-6-yl}oxy)-N-hydroxyheptanamide', 'Heptanamide, 7-[[4-[(3-ethynylphenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-N-hydroxy-', 'UNII-1A7Y9MP123', 'CUDC-101, Free Base', 'SCHEMBL93769', 'MLS006010163', 'GTPL8894', 'CUDC 101 [WHO-DD]', 'DTXSID00143784', 'EX-A842', 'HMS3654C20', 'BCP01935', 'BDBM50307768', 'MFCD15528940', 'NSC800081', 's1194', 'AKOS022526176', 'BCP9000556', 'CCG-264856', 'compound 8 [PMID: 20143778]', 'DB12174', 'NSC-800081', 'SB19287', 'NCGC00263177-01', 'NCGC00263177-05', 'NCGC00263177-12', '1313875-12-5', 'AC-28428', 'AS-16955', 'HY-10223', 'SMR004701272', 'FT-0665231', 'NS00072541', 'SW219934-1', 'J-000340', 'J-519062', 'Q27076925', 'CUDC-101', 'CUDC-101', '1012054-59-9']	434.195405	2.0288299999999992	both	mcebio	pluskal_mce_1D1_H13_id
JRVSFZKYQCETAH-OAHLLOKOSA-N	JRVSFZKYQCETAH	COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1	COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1	ROCK inhibitor-2	['ROCK inhibitor-2', '1127308-52-4', 'CHEMBL4448806', 'n-[(1r)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide', 'SCHEMBL3101783', 'BDBM50506948', 'AKOS040736687', 'MS-25006', 'HY-119937', 'CS-0078809', 'G16776', 'N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide', 'ROCK inhibitor-2', 'ROCK inhibitor-2', '1127308-52-4']	332.152478	3.296350000000002	positive	mcebio	pluskal_mce_1D1_H13_id
GAMRBCZMOOMBSQ-CCEZHUSRSA-N	GAMRBCZMOOMBSQ	CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1	CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1	110683-10-8	['110683-10-8', 'N-(p-Amylcinnamoyl)anthranilic acid', 'n-(p-amylcinnamoyl) anthranilic acid', '4-Amylcinnamoylanthranilic acid', '99196-74-4', 'p-Amylcinnamoylanthranilic acid', 'N-(4-Pentylcinnamoyl)anthranilic acid', '2-(3-(4-Pentylphenyl)acrylamido)benzoic acid', 'aca', 'LCJ9M6AJ5F', 'BML264', 'CHEMBL173443', 'N-(p-Amylcinnamoyl) anthranilic Acid (ACA)', '2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid', '(E)-2-(3-(4-pentylphenyl)acrylamido)benzoic acid', 'ACAA', '4-Acaa', 'Benzoic acid, 2-[[1-oxo-3-(4-pentylphenyl)-2-propen-1-yl]amino]-', '2-(((2E)-1-Oxo-3-(4-pentylphenyl)-2-propen-1-yl)amino)benzoic acid', 'Benzoic acid, 2-(((2E)-1-oxo-3-(4-pentylphenyl)-2-propen-1-yl)amino)-', 'Benzoic acid, 2-(((2E)-1-oxo-3-(4-pentylphenyl)-2-propenyl)amino)-', 'Benzoic acid, 2-((1-oxo-3-(4-pentylphenyl)-2-propenyl)amino)-, (E)-', 'Benzoic acid, 2-[[(2E)-1-oxo-3-(4-pentylphenyl)-2-propenyl]amino]-', '2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid', '2-((1-Oxo-3-(4-pentylphenyl)-2-propen-1-yl)amino)benzoic acid', '2-[[1-Oxo-3-(4-pentylphenyl)-2-propen-1-yl]amino]benzoic acid', '2-[[(2E)-1-Oxo-3-(4-pentylphenyl)-2-propen-1-yl]amino]benzoic acid', 'Benzoic acid, 2-((1-oxo-3-(4-pentylphenyl)-2-propen-1-yl)amino)-', 'UNII-LCJ9M6AJ5F', 'GTPL2443', 'CHEBI:114200', 'CHEBI:139349', 'GAMRBCZMOOMBSQ-CCEZHUSRSA-N', '2-((1-Oxo-3-(4-pentylphenyl)-2-propenyl)amino)benzoic acid', 'DTXSID401166445', 'BDBM50227083', 'HSCI1_000235', 'N-(p-amylcinnamoyl)-anthranilic-acid', 'AKOS027446626', 'BS-14363', 'DS-018764', 'HY-118628', '2-(3-(4-Pentylphenyl)acrylamido)benzoicacid', 'CS-0067650', 'ACA - CAS 110683-10-8', 'N-(p-Amylcinnamoyl) anthranilic Acid (ACA)?', 'N17081', 'J-002463', 'Q6951332', 'BRD-K77817104-001-01-3', 'N-(p-Amylcinnamoyl)anthranilic acid, >=98% (HPLC)', 'Z2315579457', 'Trans-4-n-pentylcinnamic acid-N-(2-carboxy-phenyl)-amide', '2-{[(2E)-3-(4-pentylphenyl)prop-2-enoyl]amino}benzoic acid', 'Benzoic acid, 2-((1-oxo-3-(4-pentylphenyl)-2-propenyl)amino)-', 'N-(4-Amylcinnamoyl)anthanilic acid', '110683-10-8', 'N-(p-amylcinnamoyl) Anthranilic Acid', '110683-10-8']	337.167794	4.224660000000003	both	mcebio	pluskal_mce_1D1_H13_id
DIMJVBOEXNWPOG-UHFFFAOYSA-N	DIMJVBOEXNWPOG	NCCOc1c(C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2)cc(Cl)cc1	NCCOc1c(C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2)cc(Cl)cc1	2-(2-aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide	['2-(2-aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide', 'HJC0152 (free base)', '1420290-88-5', 'CHEMBL2326743', 'SCHEMBL15889771', 'GTPL12140', 'DIMJVBOEXNWPOG-UHFFFAOYSA-N', 'HJC-0152', 'HJC-1-52', 'HY-W369099', 'compound 11 [PMID: 23459613]', 'compound 11 [WO2014113467A1]', 'CS-0479876', '1420290-99-8', 'HJC0152 hydrochloride', 'HJC0152', '2-(2-Aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide HCl', '2-(2-Amino-ethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide Hydrochloride', 'CHEMBL2326734', 'EX-A2899', 'VGC29099', 's8561', 'AKOS037515550', 'CCG-268727', 'CS-8171', 'AS-16505', 'HY-100602', 'A16806', 'D96111', '2-(2-aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide;hydrochloride', '2-(2-aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide', 'HJC0152 hydrochloride', '1420290-99-8']	369.028311	2.2130600000000005	both	mcebio	pluskal_mce_1D1_H13_id
YLSNQYHZCMCURB-UHFFFAOYSA-N	YLSNQYHZCMCURB	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1	TPO agonist 1	"['TPO agonist 1', '1033040-23-1', 'TPO-Agonist-1', 'LGD-4665', 'Gsk2285921', 'Gsk-2285921', '2-(3,4-dimethylphenyl)-4-[[2-hydroxy-3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]diazenyl]-5-methyl-1H-pyrazol-3-one', 'SB-559448', 'SCHEMBL164331', 'SCHEMBL2868676', 'CHEMBL3545303', 'SCHEMBL13477376', 'IIBBJCNVTRCTDV-UHFFFAOYSA-N', 'AKOS040742770', 'CS-5711', 'MS-28596', 'PD118142', 'HY-100380', 'F85405', 'A907797', 'Q27269419', ""1-(3,4-Dimethylphenyl)-4-(2-(2-hydroxy-3'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-3-yl)hydrazono)-3-methyl-1H-pyrazol-5(4H)-one"", ""1H-Pyrazole-4,5-dione, 1-(3,4-dimethylphenyl)-3-methyl-, 4-[2-[2-hydroxy-3'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]hydrazone]"", ""1H-Pyrazole-4,5-dione,1-(3,4-dimethylphenyl)-3-methyl-,4-((2-hydroxy-3'-(1h-tetrazol-5-yl)(1,1'-biphenyl)-3-yl)hydrazone),ion(1-),(4z)-"", ""2-(3,4-Dimethylphenyl)-4-{[2-hydroxy-3'-(1H-tetrazol-5-yl)biphenyl-3-yl]-hydrazono}-5-methyl-2,4-dihydropyrazol-3-one"", '2-(3,4-dimethylphenyl)-5-methyl-4-[(2E)-2-[6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-1H-pyrazol-3-one', 'TPO agonist 1', 'TPO agonist 1', '1033040-23-1']"	466.186572	3.6210400000000016	both	mcebio	pluskal_mce_1D1_H14_id
TXCGMRVPXUBHAL-UHFFFAOYSA-N	TXCGMRVPXUBHAL	O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1	O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1	HT-2157	['HT-2157', '303149-14-6', 'SNAP 37889', '1-phenyl-3-[[3-(trifluoromethyl)phenyl]imino]-1h-indol-2-one', 'SNAP37889', 'SNAP-37889', 'WW4KZW83BX', 'HT 2157', 'CHEMBL210288', '(Z)-1-Phenyl-3-((3-(trifluoromethyl)phenyl)imino)indolin-2-one', '1-phenyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one', 'SNAP-37889, (E)-', 'HT-2157, (E)-', '1000273-85-7', '1-Phenyl-3-((3-(trifluoromethyl)phenyl)imino)indolin-2-one', '1-Phenyl-3-((3-(trifluoromethyl)phenyl)imino)-1H-indol-2-one', '(E)-1-Phenyl-3-((3-(trifluoromethyl)phenyl)imino)-1,3-dihydro-2H-indol-2-one', '2H-Indol-2-one, 1,3-dihydro-1-phenyl-3-((3-(trifluoromethyl)phenyl)imino)-, (3E)-', '1000273-87-9', 'TXCGMRVPXUBHAL-UHFFFAOYSA-N', 'UNII-J4DRJ9BFS1', 'UNII-WW4KZW83BX', 'EH5R4IAX6Q', 'J4DRJ9BFS1', 'Bionet1_002696', 'SCHEMBL916990', 'GTPL6126', 'SCHEMBL8273294', 'CHEMBL4522743', 'HMS576C18', 'TXCGMRVPXUBHAL-NCELDCMTSA-N', 'TXCGMRVPXUBHAL-PLRJNAJWSA-N', 'DTXSID701032019', 'BCP32884', 'BDBM50187923', 'HT2157', 'AKOS005078094', 'AKOS040758755', 'CS-6094', 'SNAP-37889, (Z)-', 'HT-2157(SNAP37889)', '11L-312S', 'AC-33591', 'BD166856', 'HT-2157, (Z)-', 'HY-100717', 'F85480', 'Q19597525', '1-Phenyl-3-((3-(trifluoromethyl)phenyl)imino)indolin-2-', '1,3-dihydro-1-phenyl-3-[[3-(trilfluoromethyl)phenyl]imino]-2H-indol-2-one', 'HT-2157; SNAP-37889; HT2157; SNAP37889; HT 2157', '(Z)-1-PHENYL-3-((3-(TRIFLUOROMETHYL)PHENYL)IMINO)-1,3-DIHYDRO-2H-INDOL-2-ONE', '1-(phenyl)-3-{[3-(trifluoromethyl)phenyl]azamethylene}benzo[d]azolidin-2-one', '2H-Indol-2-one, 1,3-dihydro-1-phenyl-3-((3-(trifluoromethyl)phenyl)imino)-', '2H-INDOL-2-ONE, 1,3-DIHYDRO-1-PHENYL-3-((3-(TRIFLUOROMETHYL)PHENYL)IMINO)-, (3Z)-', '1-phenyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.', 'HT-2157', 'HT-2157', '303149-14-6']	366.097998	4.253250000000003	missing	mcebio	pluskal_mce_1D1_H14_id
UKHMZCMKHPHFOT-UHFFFAOYSA-N	UKHMZCMKHPHFOT	Nc1c2ncn(C3CCCO3)c2ncn1	Nc1c2ncn(C3CCCO3)c2ncn1	17318-31-9	['17318-31-9', '9-(tetrahydrofuran-2-yl)-9h-purin-6-amine', 'SQ 22536', 'SQ22536', 'Sq 22,536', '9-(Tetrahydro-2-furanyl)-9H-purin-6-amine', '9-(Tetrahydrofuryl)adenine', '9H-Purin-6-amine, 9-(tetrahydro-2-furanyl)-', 'SQ-22536', '9-THF-Ade', '6-Amino-9-(tetrahydro-2-furyl)-9H-purine', 'CHEMBL64239', 'MLS002667588', 'CHEBI:90232', '9H-Purin-6-amine,9-(tetrahydro-2-furanyl)-', 'MFCD00210216', 'Adenine, 9-(tetrahydro-2-furyl)-', 'AX 100', 'Adenine, 9-(tetrahydro-2-furanyl)-', '9-(oxolan-2-yl)purin-6-amine', 'SMR001230661', '9-(OXOLAN-2-YL)-9H-PURIN-6-AMINE', '9-(Tetrahydrofuryl)-Adenine', 'Lopac0_001192', 'BSPBio_001142', 'KBioGR_000482', 'KBioSS_000482', 'MLS002153167', 'SCHEMBL896095', '9-(Tetrahydro-2-furyl)adenine', 'BCBcMAP01_000102', 'KBio2_000482', 'KBio2_003050', 'KBio2_005618', 'KBio3_000883', 'KBio3_000884', 'Bio2_000411', 'Bio2_000891', 'HMS1362J03', 'HMS1792J03', 'HMS1990J03', 'HMS2235P22', 'HMS3263P05', 'HMS3266A19', 'HMS3369D08', 'HMS3403J03', 'HMS3412B05', 'HMS3676B05', 'BCP28072', 'EX-A1263', 'NSC53339', 'Tox21_501192', 'BDBM50009687', 'HSCI1_000170', 'NSC-53339', 's8283', 'AKOS015998755', 'CCG-205266', 'CS-6136', 'FS-6588', 'LP01192', 'SDCCGSBI-0051159.P002', 'IDI1_002166', 'NCGC00015912-02', 'NCGC00015912-03', 'NCGC00015912-04', 'NCGC00015912-05', 'NCGC00015912-06', 'NCGC00015912-07', 'NCGC00015912-12', 'NCGC00094445-01', 'NCGC00094445-02', 'NCGC00094445-03', 'NCGC00094445-04', 'NCGC00094445-05', 'NCGC00261877-01', 'AC-32734', 'HY-100396', 'AM20210049', 'EU-0101192', 'FT-0688572', 'Q0105', 'S-153', 'SQ 22,536, >=97% (HPLC), powder', 'M02495', 'P10102', '9-(Tetrahydro-furan-2-yl)-9H-purin-6-ylamine', 'A881804', 'SR-01000075521', 'J-010883', 'SR-01000075521-1', 'BRD-A56987319-001-03-8', 'BRD-A56987319-001-05-3', 'Q27162414', 'SQ 22536 - CAS 17318-31-9', 'SQ22536; SQ 22536; SQ-22,536; SQ22,536; SQ 22,536', '17318-31-9', 'SQ22536', '17318-31-9']	205.09636	-0.0915300000000003	positive	mcebio	pluskal_mce_1D1_H14_id
ZTYSXMGILYNNJX-UHFFFAOYSA-N	ZTYSXMGILYNNJX	COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N	COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N	FGFR4-IN-1	['FGFR4-IN-1', '1708971-72-5', 'N-(5-cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-formyl-6-((3-oxomorpholino)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide', 'N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-formyl-6-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide', 'CHEMBL3968334', 'SCHEMBL16668616', 'BDBM209334', 'BCP19061', 'EX-A1133', 'MFCD30489746', 'CS-5897', 'AC-35399', 'MS-29165', 'HY-100631', 'US9266883, 98', 'N-{5-cyano-4-[(2-methoxyethyl)amino]pyridin-2-yl}-7-formyl-6-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide', 'FGFR4-IN-1', 'FGFR4-IN-1', '1708971-72-5']	493.207367	0.2019100000000013	positive	mcebio	pluskal_mce_1D1_H14_id
YYNRZIFBTOUICE-UHFFFAOYSA-N	YYNRZIFBTOUICE	c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1	c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1	BL-1249	['BL-1249', '18200-13-0', '1H-Tetrazole, 5-(o-((5,6,7,8-tetrahydro-1-naphthyl)amino)phenyl)-', '5E7RR1J6TR', 'CHEMBL1417584', '1-Naphthalenamine, 5,6,7,8-tetrahydro-N-[2-(2H-tetrazol-5-yl)phenyl]-', '5,6,7,8-Tetrahydro-N-[2-(2H-tetrazol-5-yl)phenyl]-1-naphthalenamine', '1-Naphthalenamine, 5,6,7,8-tetrahydro-N-(2-(1H-tetrazol-5-yl)phenyl)-', '1-Naphthalenamine, 5,6,7,8-tetrahydro-N-(2-(2H-tetrazol-5-yl)phenyl)-', 'BL 1249', 'N-[2-(2H-tetrazol-5-yl)phenyl]-5,6,7,8-tetrahydronaphthalen-1-amine', 'UNII-5E7RR1J6TR', 'BL1249', 'SCHEMBL339107', 'GTPL10336', 'DTXSID70171231', 'EX-A7623', 'BDBM50197060', '(5,6,7,8-Tetrahydro-naphthalen-1-yl)-[2-(1H-tetrazol-5-yl)-phenyl]-amine', 'AKOS024457806', 'NCGC00165743-01', 'NCGC00165743-02', 'MS-24162', 'HY-108596', 'CS-0029274', 'BL-1249, >=98% (HPLC)', 'J-011649', 'Q27261908', 'J3.573.502J', 'BL-1249', 'BL-1249', '18200-13-0']	291.148396	2.23844	both	mcebio	pluskal_mce_1D1_H14_id
OXKNHBBDOIMFFQ-UHFFFAOYSA-N	OXKNHBBDOIMFFQ	O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c(Cl)ccc(C(F)(F)F)c1	O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c(Cl)ccc(C(F)(F)F)c1	ML348	['ML348', '899713-86-1', 'ML 348', 'GNF-Pf-1127', 'N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-furoyl)piperazin-1-yl]acetamide', 'N-[2-Chloro-5-(trifluoromethyl)phenyl]-4-(2-furanylcarbonyl)-1-piperazineacetamide', 'ML-348(ML348)', 'SMR000033454', 'N-(2-chloro-5-(trifluoromethyl)phenyl)-2-(4-(furan-2-carbonyl)piperazin-1-yl)acetamide', 'N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide', 'SR-01000595170', 'n-(2-chloro-5-(trifluoromethyl)phenyl)-4-(2-furanylcarbonyl)-1-piperazineacetamide', 'OXKNHBBDOIMFFQ-UHFFFAOYSA-N', 'MLS000047443', 'MLS004819989', 'CHEMBL600764', 'SCHEMBL25692822', 'BDBM207991', 'HMS2296O04', 'BCP18861', 'EX-A1091', 'ZKB71386', 'MFCD05123530', 'ML-348', 's6564', 'AKOS002133531', 'CS-5993', 'AC-35406', 'AS-16715', 'HY-100736', 'A903369', 'SR-01000595170-1', 'SR-01000595170-3', 'SR-01000595170-4', 'SR-01000595170-5', 'N-[2-Chloro-5-(trifluoromethyl)phenyl]-4-(2-furanylcarbonyl)-1-piperazineacetamide;CID 3238952; SID 160654487;ML348', 'STL419865', 'A16338', 'N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]acetamide', 'ML348', 'ML348', '899713-86-1']	415.091054	2.858270000000001	positive	mcebio	pluskal_mce_1D1_H14_id
RDSACQWTXKSHJT-NSHDSACASA-N	RDSACQWTXKSHJT	COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1	COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1	Refametinib	['Refametinib', '923032-37-5', 'RDEA119', 'BAY 869766', 'RDEA 119', 'Refametinib [INN]', 'RDEA-119', 'BAY-869766', '(S)-N-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)-6-methoxyphenyl)-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide', 'JPX07AFM0N', 'BAY 8697661', 'Refametinib (RDEA119, Bay 86-9766)', 'N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide', 'Refametinib (BAY86-9766)', 'BAY86-9766', 'BAY-86-9766', 'BAY-8697661', 'BAY 86-97661', 'UNII-JPX07AFM0N', 'BAY869766', '(S)-N-(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-6-methoxyphenyl)-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide', 'N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide', 'BAY 86-9766', 'Refametinib (RDEA119)', '3e8n', 'Refametinib; RDEA119', 'REFAMETINIB [WHO-DD]', 'SCHEMBL345333', 'GTPL7942', 'CHEMBL1236682', 'DTXSID40238961', 'RDSACQWTXKSHJT-NSHDSACASA-N', 'BDBM520650', 'EX-A2481', 'MFCD18633256', 'NSC800864', 's1089', 'AKOS025401896', 'BAY8697661', 'CCG-270103', 'CS-1818', 'DB06309', 'NSC-800864', 'BAY 86-9766;RDEA119', 'NCGC00188380-01', 'NCGC00188380-02', 'NCGC00188380-03', 'AC-26962', 'AS-16994', 'Cyclopropanesulfonamide, N-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)-6-methoxyphenyl)-1-((2S)-2,3-dihydroxypropyl)-', 'HY-14691', 'NS00072392', 'SW218136-2', 'F51934', 'US11147816, Refametinib (RDEA119, Bay', 'Q27088526', '923032-36-4', 'CYCLOPROPANESULFONAMIDE, N-(3,4-DIFLUORO-2-((2-FLUORO-4-IODOPHENYL)AMINO)-6-METHOXYPHENYL)-1-((2S)-2,3-DIHYDROXYPROPYL0-', 'VRA', 'J3.661.482J', 'BAY 869766;BAY 86-97661;RDEA-119;RDEA119', 'BAY 869766; RDEA119', 'Refametinib', 'Refametinib', '923032-37-5']	572.008975	1.87406	both	mcebio	pluskal_mce_1D1_H14_id
XFALPSLJIHVRKE-LBPRGKRZSA-N	XFALPSLJIHVRKE	Cn1nnc(-c2ncc(-c3c(F)cc(N4CC(CO)OC4=O)cc3)cc2)n1	Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@@H](CO)OC4=O)cc3)cc2)n1	(S)-Tedizolid	['(S)-Tedizolid', '1431699-67-0', '(5S)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one', 'ent-Tedizolid', 'Tedizolid, (S)-', 'TYR9KD6MVB', 'C17H15FN6O3', '(5S)-3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one', 'AMY30662', 'HY-14855A', 'AKOS030525427', 'CS-1193', 'NCGC00378911-02', 'PD012720', '(5S)-3-[3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-2-oxazolidinone', '2-Oxazolidinone, 3-[3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-, (5S)-', '(S)-3-(3-fluoro-4-(6-(2-Methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-(hydroxyMethyl)oxazolidin-2-one', '(S)-TR 700', '(S)-DA 7157', '(S)-TR 700; (S)-DA 7157', '(S)-Tedizolid', '(S)-Tedizolid', '1431699-67-0']	370.118967	0.2550499999999996	both	mcebio	pluskal_mce_1D1_H14_id
PYPKSBBTQSNXLR-HOTGVXAUSA-N	PYPKSBBTQSNXLR	CCOC(=O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(N)C(=O)OCC	CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC	Glyoxalase I inhibitor free base	['Glyoxalase I inhibitor free base', '174568-92-4', 'Glyoxalase I inhibitor (free base)', 'ethyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)-hydroxycarbamoyl]sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate', 'ZGA56892', 'HY-15167A', 'AKOS030526657', 'CS-5418', 'MS-30382', 'F85351', 'GLYOXALASEIINHIBITORFREEBASE', 'L-gammaGlu-S-[Hydroxy(4-bromophenyl)carbamoyl]-L-Cys-Gly-OHdiethyl', 'Glyoxalase I inhibitor free base', 'Glyoxalase I inhibitor (free base)', '174568-92-4']	576.088947	0.9519900000000012	both	mcebio	pluskal_mce_1D1_H14_id
QNTASHOAVRSLMD-FCARAQADSA-N	QNTASHOAVRSLMD	CC(C)CCCC(C)C1CCC2C3CCC4=CC(=NO)CCC4(C)C3CCC12C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@]12C	Olesoxime	['Olesoxime', 'Olesoxime, Z-', '22033-87-0', 'UNII-I2QN18P645', '66514-00-9', 'I2QN18P645', 'TRO 19622', '(NZ)-N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine', 'Cholest-4-en-3-one, oxime, (3Z)-', '(NE)-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine', 'NSC 21311', 'cholest-4-en-3-one, oxime', 'E-olesoxime', 'Cholest-4-en-3-one, oxime, (3E)-', 'TRO 19622;NSC 21311', 'SCHEMBL1010552', 'QNTASHOAVRSLMD-FCARAQADSA-', 'DTXSID001029582', 'XAA03387', 'AKOS005145744', 'EN300-658773', 'Q27271076', 'Z2857553126', 'InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21-/t19-,22+,23-,24+,25+,26+,27-/m1/s1', 'N-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ylidene]hydroxylamine', 'TRO 19622; NSC 21311', 'Olesoxime', 'Olesoxime', '22033-87-0']	399.350115	7.858000000000008	positive	mcebio	pluskal_mce_1D1_H14_id
DASWEROEPLKSEI-UIJRFTGLSA-N	DASWEROEPLKSEI	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C	Monomethyl auristatin E	['Monomethyl auristatin E', '474645-27-7', 'MMAE', 'MMAE (Monomethyl auristatin E)', 'V7I58RC5EJ', 'Monomethyl auristatin E (GMP)', 'SGD-1010', '(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide', 'N-Methyl-L-valyl-N-((1S,2R)-4-((2S)-2-((1R,2R)-3-(((1R,2S)-2-hydroxy-1-methyl-2-phenylethyl)amino)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl)-2-methoxy-1-((1S)-1-methylpropyl)-4-oxobutyl)-N-methyl-L-valinamide', 'N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide', 'MMAE peptide', '(S)-N-((3R,4S,5S)-1-((S)-2-((1R,2R)-3-(((1S,2R)-1-Hydroxy-1-phenylpropan-2-yl)amino)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl)-3-methoxy-5-methyl-1-oxoheptan-4-yl)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamide', 'UNII-V7I58RC5EJ', 'Monomethyl auristatin E (MMAE)', 'MFCD22124498', '4Q5', 'MMAE, monomethyl auristatin E', 'SCHEMBL5402144', 'CHEMBL2103835', 'AMY9235', 'DTXSID101028844', 'MONOMETHYLAURISTATIN E [MI]', '(S)-N-((3R,4S,5S)-1-((S)-2-((1R,2R)-3-(((1R,2R)-1-Hydroxy-1-phenylpropan-2-yl)amino)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl)-3-methoxy-5-methyl-1-oxohe', 'FD9056', 'HY-15162G', 'NSC791792', 'NSC832263', 's7721', 'AKOS025312191', 'CCG-270400', 'CS-0837', 'NSC-791792', 'NSC-832263', 'BP-22278', 'HY-15162', 'CS-0899132', 'Q6901739', '(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamide', 'L-Valinamide, N-methyl-L-valyl-N-((1S,2R)-4-((2S)-2-((1R,2R)-3-(((1R,2S)-2-hydroxy-1- methyl-2-phenylethyl)amino)-1-methoxy-2-methyl-3-oxopropyl)-1-pyrrolidinyl)-2- methoxy-1-((1S)-1-methylpropyl)-4-oxobutyl)-N-methyl-', 'N(sup 2)-(N-Methyl-L-valyl)-N(sup 1)-((1S,2R)-4-((2S)-2-((1R,2R)-3-(((1R,2S)-2-hydroxy-1-methyl-2- phenylethyl)amino)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl)-2-methoxy-1-((1S)- 1-methylpropyl)-4-oxobutyl)-N(sup 1)-methyl-L-valinamide', 'Monomethylauristatin E', 'n-methyl-l-valyl-n-[(1s,2r)-4-[(2s)-2-[(1r,2r)-3-[[(1r,2s)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-n-methyl-l-valinamide', 'MMAE; SGD-1010', 'Monomethyl auristatin E', 'Monomethyl auristatin E', '474645-27-7']	717.504049	3.475090000000007	both	mcebio	pluskal_mce_1D1_H15_id
ZIMMTPFXOMAJTQ-UHFFFAOYSA-N	ZIMMTPFXOMAJTQ	COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1	COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1	Apoptozole	['Apoptozole', '1054543-47-3', 'Apoptosis Activator VII', 'Apoptosis Activator VII, Apoptozole', '4-((2-(3,5-bis(trifluoromethyl)phenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazol-1-yl)methyl)benzamide', 'WD0EH16QCD', 'Benzamide, 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)-1H-imidazol-1-yl]methyl]-', '4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide', 'Benzamide, 4-((2-(3,5-bis(trifluoromethyl)phenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazol-1-yl)methyl)-', '4-({2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)-1H-imidazol-1-yl}methyl)benzamide', '4-({2-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-4,5-BIS(4-METHOXYPHENYL)IMIDAZOL-1-YL}METHYL)BENZAMIDE', '4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)-1H-imidazol-1-yl]methyl]benzamide', 'UNII-WD0EH16QCD', 'SCHEMBL2105872', 'CHEMBL3416503', 'ZIMMTPFXOMAJTQ-UHFFFAOYSA-N', 'DTXSID201027756', 'BCP18667', 'EX-A1200', 'MFCD19443178', 's8365', 'AKOS032944946', 'CCG-270274', 'CS-5990', 'NCGC00386734-01', 'AC-33018', 'AS-74727', 'HY-15098', 'A906101', 'J-001426', '4-({2-[3,5-Bis(trifluormethyl)phenyl]-4,5-bis(4-methoxyphenyl)-1H-imidazol-1-yl}methyl)benzamid', 'benzamide,4-((2-(3,5-bis(trifluoromethyl)phenyl)-4,5-bis(4-methoxyphenyl)-1h-imidazol-1-yl)methyl)-', 'Benzamide,4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)-1H-imidazol-1-yl]methyl]-', 'Apoptozole', 'Apoptozole', '1054543-47-3']	625.180011	5.802380000000005	both	mcebio	pluskal_mce_1D1_H15_id
MBBCVAKAJPKAKM-UHFFFAOYSA-N	MBBCVAKAJPKAKM	O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1	O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1	Lomitapide	"['Lomitapide', '182431-12-5', 'Juxtapid', 'AEGR-733', 'BMS-201038', 'Lojuxta', 'AEGR 733', 'AEGR733', 'BMS 201038', 'BMS201038', 'lomitapida', 'lomitapidum', 'AEGR-733(Lomitapide)', 'BMS 201238', 'Lomitapide free base', 'UNII-82KUB0583F', 'CHEBI:72297', 'BMS 201038-01', 'BMS-201038-01', 'HSDB 8218', '82KUB0583F', 'AEGR-733;BMS-201038', 'AEGR773', 'AEGR 773', 'AEGR-773', 'CHEMBL354541', 'DTXSID50171294', '182431-12-5 (free base)', 'MFCD16620494', ""9H-Fluorene-9-carboxamide, N-(2,2,2-trifluoroethyl)-9-(4-(4-(((4'-(trifluoromethyl)(1,1'-biphenyl)-2-yl)carbonyl)amino)-1-piperidinyl)butyl)-"", ""n-(2,2,2-trifluoroethyl)-9-(4-(4-(4'-(trifluoromethyl)biphenyl-2-ylcarboxamido)piperidin-1-yl)butyl)-9h-fluorene-9-carboxamide"", ""9H-Fluorene-9-carboxamide, N-(2,2,2-trifluoroethyl)-9-[4-[4-[[[4'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]carbonyl]amino]-1-piperidinyl]butyl]-"", ""N-(2,2,2-TRIFLUOROETHYL)-9-(4-(4-(((4'-(TRIFLUOROMETHYL)BIPHENYL-2-YL)CARBONYL)AMINO)PIPERIDIN-1-YL)BUTYL)-9H-FLUORENE-9-CARBOXAMIDE"", ""N-(2,2,2-trifluoroethyl)-9-(4-(4-(4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamido)piperidin-1-yl)butyl)-9H-fluorene-9-carboxamide"", 'N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide', ""N-(2,2,2-trifluoroethyl)-9-{4-[4-({[4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)piperidin-1-yl]butyl}-9H-fluorene-9-carboxamide"", 'Lomitapide [USAN]', 'Lomitapide [USAN:INN]', ""N-(2,2,2-trifluoroethyl)-9-(4-(4-(4'-(trifluoromethyl)-[1,1'-biphenyl]-2-ylcarboxamido)piperidin-1-yl)butyl)-9H-fluorene-9-carboxamide"", ""N-(2,2,2-Trifluoroethyl)-9-[4-[4-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-ylcarboxamido]piperidin-1-yl]butyl]-9H-fluorene-9-carboxamide"", 'LOMITAPIDE [MI]', 'LOMITAPIDE [INN]', 'Lomitapide (USAN/INN)', 'LOMITAPIDE [VANDF]', 'LOMITAPIDE [WHO-DD]', 'SCHEMBL304604', 'GTPL7439', 'DTXCID3093785', 'Lomitapide, >=98% (HPLC)', 'C10AX12', 'HMS3653B17', 'HMS3743K11', 'AMY38746', 'BCP06821', 'BDBM50098320', 's7635', 'AKOS025149590', 'CCG-270380', 'CS-3423', 'DB08827', 'SB16780', 's11708', 'NCGC00386364-01', 'NCGC00386364-05', 'AC-32635', 'AS-75234', 'HY-14667', 'SY234920', 'L0298', 'NS00040678', 'SW220160-1', 'D09637', 'J-690250', 'Q1268941', 'Z1696860003', ""9-(4-{4-[(4''''-Trifluoromethyl-biphenyl-2-carbonyl)-amino]-piperidin-1-yl}-butyl)-9H-fluorene-9-carboxylic acid (2,2,2-trifluoro-ethyl)-amide"", ""9-(4-{4-[(4''-Trifluoromethyl-biphenyl-2-carbonyl)-amino]-piperidin-1-yl}-butyl)-9H-fluorene-9-carboxylic acid (2,2,2-trifluoro-ethyl)-amide"", ""N-(2,2,2-trifluoroethyl)-9-(4-(4-(((4'-(trifluoromethyl)biphenyl-2-\\\\r\\\\n yl)carbonyl)amino)piperidin-1-yl)butyl)-9H-fluorene-9-carboxamide"", ""N-(2,2,2-TRIFLUOROETHYL)-9-(4-{4-[4'-(TRIFLUOROMETHYL)-[1,1'-BIPHENYL]-2-AMIDO]PIPERIDIN-1-YL}BUTYL)-9H-FLUORENE-9-CARBOXAMIDE"", 'N-(2,2,2-trifluoroethyl)-9-[4-(4-{2-[4-(trifluoromethyl)phenyl]benzamido}piperidin-1-yl)butyl]-9H-fluorene-9-carboxamide', ""N-(2,2,2-trifluoroethyl)-9-{4-(4-({(4'-(trifluoromethyl)biphenyl-2- yl)carbonyl}amino)piperidin-1-yl)butyl}-9H-fluorene-9-carboxamide"", 'DB-065402', 'FT-0750236', 'AEGR-733; BMS-201038', 'Lomitapide', 'Lomitapide', '182431-12-5']"	693.278997	7.403220000000007	both	mcebio	pluskal_mce_1D1_H15_id
WXXSNCNJFUAIDG-UHFFFAOYSA-N	WXXSNCNJFUAIDG	COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N	COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N	Riociguat	['Riociguat', '625115-55-1', 'Adempas', 'BAY 63-2521', 'Riociguat (BAY 63-2521)', 'Riociguat-d3', 'riociguatum', 'Methyl (4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-yl)(methyl)carbamate', 'UNII-RU3FE2Y4XI', 'RU3FE2Y4XI', '1304478-72-5', 'BAY-63-2521', 'CHEBI:76018', 'methyl N-(4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate', 'N-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methylcarbamic acid methyl ester', 'RIOCIGUAT (USP-RS)', 'RIOCIGUAT [USP-RS]', 'Methyl 4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl(methyl)carbamate', 'Methyl N-(4,6-diamino-2-{1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate', 'methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate', 'RIOCIGUAT (EP MONOGRAPH)', 'RIOCIGUAT [EP MONOGRAPH]', 'RIOCIGUAT (USP MONOGRAPH)', 'RIOCIGUAT [USP MONOGRAPH]', 'Riociguat [INN]', 'Carbamic acid, (4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)methyl-, methyl ester', 'Carbamic acid, N-(4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)-N-methyl-, methyl ester', 'methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate', 'Riociguate', 'Riociguat [USAN:INN:JAN]', 'C20H19FN8O2', 'Riocguat-d3', 'GZO', 'methyl (4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)methylcarbamate', 'methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamate', 'Methyl 4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl(methyl)carbamate', 'Methyl N-(4,6-Diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)-N-methyl-carbaminate', 'METHYL N-(4,6-DIAMINO-2-(1-((2-FLUOROPHENYL)METHYL)-1H-PYRAZOLO(3,4-B)PYRIDIN-3-YL)PYRIMIDIN-5-YL)-N-METHYLCARBAMATE', 'Methyl N-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methyl-carbaminate', 'Adempas (TN)', 'BAY 632521', 'RIOCIGUAT [JAN]', 'RIOCIGUAT [MI]', 'RIOCIGUAT [USAN]', 'RIOCIGUAT [VANDF]', 'RIOCIGUAT [WHO-DD]', 'Bay 63-2521,Riociguat', 'Riociguat (JAN/USAN/INN)', 'SCHEMBL245457', 'GTPL5257', 'RIOCIGUAT [ORANGE BOOK]', 'CHEMBL2107834', 'AMY4218', 'C02KX05', 'DTXSID50978109', 'WXXSNCNJFUAIDG-UHFFFAOYSA-N', 'BCP04750', 'BCP23980', 'EX-A2023', 'Riociguat,CAS:625115-55-1', 'MFCD19443708', 's8135', 'AKOS015900718', 'AKOS032950011', 'BAY-632521', 'BCP9000382', 'CCG-268912', 'CS-0584', 'DB08931', 'PB25734', 'NCGC00379065-03', 'NCGC00379065-04', 'NCGC00379065-05', 'AC-27647', 'AS-19299', 'HY-14779', 'methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methyl-carbamate', 'BCP0726000023', 'NS00069317', 'D09572', 'BAY 63-2521; BAY 632521', 'EN300-7413126', 'Q2154494', 'BAY 63-2521-d3; BAY 632521-d3; Methyl [4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]methylcarbamate-d3', '[4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]methylcarbamic acid methyl ester', 'DB-073136', 'FT-0760451', 'BAY 63-2521;BAY 632521', 'Riociguat', 'Riociguat', '625115-55-1']	422.1615	0.4377200000000004	positive	mcebio	pluskal_mce_1D1_H15_id
HARRKNSQXBRBGZ-GVKWWOCJSA-N	HARRKNSQXBRBGZ	CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C#N)cn4)CCC32)C1	C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1	Zuranolone	"['Zuranolone', 'SAGE-217', '1632051-40-1', 'Zurzuvae', 'SGE-797', 'zuranolonum', 'Zuranolone [INN]', 'Zuranolone [USAN]', 'S-812217', 'ZuranoloneSAGE-217', '7ZW49N180B', '1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile', 'SAGE217', 'UNII-7ZW49N180B', 'CHEMBL4105630', ""3beta-Methyl-21-(4-cyano-1H-pyrazol-1'-yl)-19-norpregnanolone"", ""3alpha-Hydroxy-3beta-methyl-21-(4-cyano-1H-pyrazol-1'-yl)-19-nor-5beta-pregnan-20-one"", '1-(3alpha-Hydroxy-3beta-methyl-20-oxo-19-nor-5beta-pregnan-21-yl)-1H-pyrazole-4-carbonitrile', '1H-Pyrazole-4-carbonitrile, 1-((3alpha,5beta)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl)-', 'Zuranolone [WHO-DD]', 'Zuranolone (USAN/INN)', 'Zuranolone [USAN:INN]', 'BIIB125', 'Zuranolone (SAGE-217)?', 'BIIB-125', 'SAGE 217', 'SCHEMBL16189866', 'GTPL12858', 'SGE 797', 'CHEBI:228302', 'DTXSID601128500', 'GLXC-15028', '1-{2-[(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-7-hydroxy-7,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl}-1H-pyrazole-4-carbonitrile', 'AMY27908', 'EX-A1880', 'BDBM50258216', 'WHO 10896', 'AKOS037648887', 'compound 3 [PMID: 28753313]', 'DB15490', 'AC-35591', 'BS-15950', 'HY-103040', 'CS-0023489', 'D11793', 'D80690', 'A905859', '1-(2-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl)-1H-pyrazole-4-carbonitrile', '1-(2-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl)-1H-pyrazole-4-carbonitrile;1-[(3alpha,5beta)-3-Hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbonitrile', '1-(3.ALPHA.-HYDROXY-3.BETA.-METHYL-20-OXO-19-NOR-5.BETA.-PREGNAN-21-YL)-1H-PYRAZOLE-4-CARBONITRILE', '1-(3alpha-hydroxy-3beta-methyl-20-oxo-5beta-19-norpregnan-21-yl)-1H-pyrazole-4-carbonitrile', '1-[(3alpha,5beta)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbonitrile', '1H-PYRAZOLE-4-CARBONITRILE, 1-((3.ALPHA.,5.BETA.)-3-HYDROXY-3-METHYL-20-OXO-19-NORPREGNAN-21-YL)-', 'Zuranolone', 'Zuranolone', '1632051-40-1']"	409.272927	4.288970000000004	negative	mcebio	pluskal_mce_1D1_H15_id
ZCCUWMICIWSJIX-NQJJCJBVSA-O	ZCCUWMICIWSJIX	CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(NP(=O)(O)O)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1	Ceftaroline anhydrous base	['Ceftaroline anhydrous base', 'Ceftaroline fosamil anhydrous base', '402741-13-3', 'Pyridinium, 4-(2-(((6R,7R)-2-carboxy-7-(((2Z)-(ethoxyimino)(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetyl)amino)-8-oxo-5-thia-1- azabicyclo(4.2.0)oct-2-en-3-yl)thio)-4-thiazolyl)-1-methyl-', 'ceftaroline-fosamil', 'SCHEMBL13196855', 'DTXSID80193262', 'NCGC00483038-01', 'PD063108', 'Zinforo', '400827-46-5', 'D0G7SR', 'T91825', '(6R,7R)-3-[4-(1-Methylpyridinium-4-yl)-2-thiazolylthio]-7-[[5-(phosphonoamino)-1,2,4-thiadiazole-3-yl](ethoxyimino)acetylamino]cepham-3-ene-4-carboxylic acid', 'ceftaroline', 'Ceftaroline fosamil', '229016-73-3', 'Ceftaroline inner salt', 'CHEBI:70718', 'PPI-0903', 'TAK-599', 'Ceftaroline fosamil (inner salt)', '(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Pyridinium, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, inner salt', 'Ceftaroline fosamil anhydrous', '7P6FQA5D21', 'TAK599', '(6R,7R)-7-({(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Pyridinium, 4-(2-(((6R,7R)-2-carboxy-7-(((2Z)-2-(ethoxyimino)-1-oxo-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)ethyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)thio)-4-thiazolyl)-1-methyl-, inner salt', 'UNII-7P6FQA5D21', 'ceftarolina fosamilo', 'PPI0903', 'Ceftaroline fosamil [USAN:INN:BAN]', 'ceftarolinum fosamilum', 'Ceftaroline Fosamil Inner salt', 'CHEMBL501122', 'SCHEMBL1464037', 'DTXSID60177444', 'BDBM50482776', 'DB06590', 'HY-14738', 'CS-0003529', 'EN300-21831212', '(6R,7R)-7-[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '4-(2-{[(6R,7R)-2-carboxylato-7-[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium', '7-({(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,4-didehydrocepham-4-carboxylate', 'TAK-599; PPI0903', 'Ceftaroline anhydrous base', 'Ceftaroline fosamil', '400827-46-5']	685.017557	0.2963500000000006	positive	mcebio	pluskal_mce_1D1_H15_id
FULAPETWGIGNMT-UHFFFAOYSA-N	FULAPETWGIGNMT	CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1	CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1	Firocoxib	['Firocoxib', '189954-96-9', 'Equioxx', 'Previcox', 'Librens', 'firocoxibum', 'UNII-Y6V2W4S4WT', 'ML 1785713', 'Y6V2W4S4WT', 'NSC-758895', '3-(Cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one', 'CHEBI:76136', 'Firocoxib (ema epar: veterinary)', '3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one', 'ML-1,785,713', 'CHEMBL69998', '3-(Cyclopropylmethoxy)-4-(4-methylsulfonylphenyl)-5,5-dimethylfuranone', '2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-', 'NSC 758895', 'Equixx', 'ML-1785713', 'FIROCOXIB (MART.)', 'FIROCOXIB [MART.]', '2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-', '3-(cyclopropylmethoxy)-4-(4-methanesulfonylphenyl)-5,5-dimethyl-2,5-dihydrofuran-2-one', '3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2(5H)-one', 'Firocoxib [USAN:INN]', 'Flexira', 'Firox', 'OstiCoxib', '3-(CYCLOPROPYLMETHOXY)-5,5-DIMETHYL-4-[4-(METHYLSULFONYL)PHENYL]-2(5H)-FURANONE', 'Equioxx Injection', 'Equioxx Oral Paste', 'Firocoxib for Horses', 'FIROCOXIB [INN]', 'FIROCOXIB [MI]', 'Firocoxib (USAN/INN)', 'FIROCOXIB [USAN]', 'Previcox Chewable Tablets', 'Equioxx (TN) [veterinary]', 'Firocoxib Tablets for Horses', 'FIROCOXIB [GREEN BOOK]', 'AMY378', 'SCHEMBL1383179', 'DTXSID40870188', 'FULAPETWGIGNMT-UHFFFAOYSA-N', 'HMS3264G15', 'Pharmakon1600-01504526', 'BCP07253', 'Firocoxib Chewable Tablets for Dogs', 'BDBM50080082', 'NSC758895', 'AKOS027326072', 'CCG-213396', 'CS-3419', 'DB09217', 'NCGC00389572-01', 'NCGC00389572-02', 'AC-33540', 'AS-73802', 'HY-14670', 'SBI-0206717.P001', 'NS00015415', 'Firocoxib, VETRANAL(TM), analytical standard', 'C18363', 'C73637', 'D03712', 'AB01563063_01', 'A918990', 'SR-01000872758', 'J-012265', 'Q2034390', 'SR-01000872758-1', '3-(Cyclopropylmethoxy)-4-(4-methylsulfonyl)phenyl)-5,5-dimethylfuranone', '3-(Cyclopropylmethoxy)-4-[4-(methanesulfonyl)phenyl]-5,5-dimethylfuran-2(5H)-one', '3-Cyclopropylmethoxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one', 'FT-0668544', 'Firocoxib', 'Firocoxib', '189954-96-9']	336.103145	2.400480000000001	missing	mcebio	pluskal_mce_1D1_H15_id
ZLSCJWMPQYKVKU-KRWDZBQOSA-N	ZLSCJWMPQYKVKU	C#CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12	C#CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12	(+)-JQ1 PA	['(+)-JQ1 PA', '2115701-93-2', '(S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(prop-2-yn-1-yl)acetamide', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-prop-2-ynylacetamide', 'SCHEMBL24861365', 'EX-A3222', 'AKOS037653460', 'AC-35572', 'HY-112789', 'CS-0064464', 'G16449', 'A936393', '2-[(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(2-propyn-1-yl)acetamide', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0(2),?]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(prop-2-yn-1-yl)acetamide', '(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-N-2-propyn-1-yl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide', '(+)-JQ1 PA', '(+)-JQ1 PA', '2115701-93-2']	437.107709	3.420790000000002	positive	mcebio	pluskal_mce_1D1_H15_id
JDUBGYFRJFOXQC-KRWDZBQOSA-N	JDUBGYFRJFOXQC	NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1	NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1	capivasertib	['capivasertib', '1143532-39-1', 'AZD5363', 'AZD-5363', 'AZD 5363', 'Truqap', '(S)-4-AMINO-N-(1-(4-CHLOROPHENYL)-3-HYDROXYPROPYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE', '4-Amino-N-[(1s)-1-(4-Chlorophenyl)-3-Hydroxypropyl]-1-(7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)piperidine-4-Carboxamide', '4-Piperidinecarboxamide, 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-', 'WFR23M21IE', '4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinecarboxamide', 'UNII-WFR23M21IE', 'CHEMBL2325741', 'cc-638', 'Capivasertib?', '4-amino-N-(1-(4-chlorophenyl)-3-hydroxypropyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidine-4-carboxamide', '4-AMINO-N-[(1S)-1-(4-CHLOROPHENYL)-3-HYDROXYPROPYL]-1-{7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL}PIPERIDINE-4-CARBOXAMIDE', '4-PIPERIDINECARBOXAMIDE, 4-AMINO-N-((1S)-1-(4-CHLOROPHENYL)-3-HYDROXYPROPYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-', 'Capivasertib (JAN/USAN)', 'CAPIVASERTIB [INN]', 'CAPIVASERTIB [JAN]', 'CAPIVASERTIB [USAN]', 'Capivasertib (AZD5363)', 'MLS006011179', 'CAPIVASERTIB [WHO-DD]', 'SCHEMBL390243', 'GTPL7709', 'AZC5363', 'DTXSID40150710', 'EX-A285', 'CHEBI:229222', 'JDUBGYFRJFOXQC-KRWDZBQOSA-N', 'US10654855, Example 9', 'BDBM443385', 'AZD5363?', 'MFCD22628785', 'NSC764039', 'NSC782347', 'NSC799347', 's8019', 'AKOS027323693', 'BCP9000365', 'CCG-268989', 'CS-1284', 'DB12218', 'NSC-764039', 'NSC-782347', 'NSC-799347', 'NCGC00345795-01', 'NCGC00345795-04', 'NCGC00345795-08', 'AC-32685', 'HY-15431', 'SMR004702948', 'BCP0726000111', 'DB-290280', 'NS00072563', 'SW220158-1', 'D11371', 'J-514447', 'Q27074756', '0XZ', '4-AMINO-N-((1S)-1-(4-CHLOROPHENYL)-3-HYDROXYPROPYL)-1- (1H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE', '4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxy-propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide', 'ALTERNATIVE ROUTE 1: (S)-4-AMINO-N-(1-(4-CHLOROPHENYL)-3-HYDROXYPROPYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE', 'capivasertib', 'Capivasertib', '1143532-39-1']	428.172752	1.28516	both	mcebio	pluskal_mce_1D1_H15_id
HZASIAXCPXTISQ-NVXWUHKLSA-N	HZASIAXCPXTISQ	COc1c(OC)cc2c(NC3CNCC3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1	COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1	CCT241533	['CCT241533', '1262849-73-9', 'CCT-241533', '79D8PWX59X', 'CHEMBL1236782', '4-Fluoro-2-(4-{[(3s,4r)-4-(1-Hydroxy-1-Methylethyl)pyrrolidin-3-Yl]amino}-6,7-Dimethoxyquinazolin-2-Yl)phenol', 'UNII-79D8PWX59X', '4-fluoro-2-(4-(((3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl)amino)-6,7-dimethoxyquinazolin-2-yl)phenol', '(6E)-4-fluoro-6-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one', '4-fluoro-2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxyquinazolin-2-yl]phenol', 'GTPL8044', 'SCHEMBL9967090', 'CCT-241533, dihydrochloride', 'BDBM50335684', 'NSC776821', 'AKOS025149516', 'CS-0738', 'NSC-776821', 'NCGC00346436-02', '3-Pyrrolidinemethanol, 4-((2-(5-fluoro-2-hydroxyphenyl)-6,7-dimethoxy-4-quinazolinyl)amino)-alpha,alpha-dimethyl-, (3R,4S)-', 'HY-14715', 'PD118154', 'XBJ', 'A922008', 'Q27075789', 'Q27266745', '(6Z)-4-fluoro-6-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one', '1146162-82-4', '3-PYRROLIDINEMETHANOL, 4-((2-(5-FLUORO-2-HYDROXYPHENYL)-6,7-DIMETHOXY-4-QUINAZOLINYL)AMINO)-.ALPHA.,.ALPHA.-DIMETHYL-, (3R,4S)-', '4-Fluoro-2-(4-((3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ylamino)-6,7-dimethoxyquinazolin-2-yl)phenol', 'rel-4-Fluoro-2-(4-(((3R,4S)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl)amino)-6,7-dimethoxyquinazolin-2-yl)phenol', 'CCT 241533', '1431697-96-9', 'CCT241533 (hydrochloride)', 'CCT241533 hydrochloride', 'CCT-241533 HCl', '4-Fluoro-2-(4-(((3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl)amino)-6,7-dimethoxyquinazolin-2-yl)phenol hydrochloride', '4-fluoro-2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxyquinazolin-2-yl]phenol;hydrochloride', '4-FLUORO-2-(4-{[(3S,4R)-4-(2-HYDROXYPROPAN-2-YL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL HYDROCHLORIDE', 'CCT241533 HCl', 'HY-14715B', 'CS-1137', 'MS-28904', 'F84890', 'A908287', 'CCT-241533 hydrochloride;CCT 241533 hydrochloride', '(3R,4S)-rel-4-[[2-(5-Fluoro-2-hydroxyphenyl)-6,7-dimethoxy-4-quinazolinyl]amino]-alpha,alpha-dimethyl-3-pyrrolidinemethanol hydrochloride', 'CCT241533', 'CCT241533 (hydrochloride)', '1431697-96-9']	442.201634	0.3532200000000002	both	mcebio	pluskal_mce_1D1_H15_id
IUVSEUFHPNITEQ-UHFFFAOYSA-N	IUVSEUFHPNITEQ	Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1	Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1	Adoprazine	['Adoprazine', '222551-17-9', 'Adoprazine [INN]', 'SLV313', '7SNB18Q89D', '1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]piperazine', '1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-((5-(4-fluorophenyl)-3-pyridinyl)methyl)piperazine', '1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine', 'SLV 313', 'UNII-7SNB18Q89D', '1-(2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)-4-((5-(4-FLUOROPHENYL)PYRIDIN-3-YL)METHYL)PIPERAZINE', '1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-{[5-(4-fluorophenyl)pyridin-3-yl]methyl}piperazine', 'ADOPRAZINE [WHO-DD]', 'L001624', 'SCHEMBL678503', 'CHEMBL221692', 'DTXSID40944914', 'BDBM248056', 'AKOS030526726', 'CS-0673', 'NCGC00378989-01', 'HY-14782', 'MS-26938', 'F84818', 'A919780', 'Q27268795', '1-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-4-[5-(4-fluorophenyl)-pyridin-3-ylmethyl]-piperazine', 'Adoprazine', 'Adoprazine', '222551-17-9']	405.185255	2.24094	positive	mcebio	pluskal_mce_1D1_H16_id
TWQYWUXBZHPIIV-UHFFFAOYSA-N	TWQYWUXBZHPIIV	O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F	O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F	666260-75-9	['666260-75-9', 'GW842166X', 'GW 842166X', 'GW-842166X', 'GW842166', 'GW-842,166X', '2-((2,4-dichlorophenyl)amino)-N-((tetrahydro-2H-pyran-4-yl)methyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide', 'GW 842166', 'GW-842166', 'VL1I6P2DZ8', 'CHEMBL225411', '842166X', '2-(2,4-Dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide', '2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide', '2-(2,4-dichlorophenylamino)-N-((tetrahydro-2H-pyran-4-yl)methyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, 2-((2,4-dichlorophenyl)amino)-N-((tetrahydro-2H-pyran-4-yl)methyl)-4-(trifluoromethyl)-', 'UNII-VL1I6P2DZ8', '2-(2,4-DICHLOROPHENYLAMINO)-4-TRIFLUOROMETHYLPYRIMIDINE-5-CARBOXYLIC ACID ((TETRAHYDROPYRAN-4-YL)METHYL)AMIDE', '2-(2,4-Dichlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid [(tetrahydropyran-4-yl)methyl]amide', '5-pyrimidinecarboxamide, 2-[(2,4-dichlorophenyl)amino]-n-[(tetrahydro-2h-pyran-4-yl)methyl]-4-(trifluoromethyl)-', 'MLS006010287', 'SCHEMBL3015040', 'GTPL12753', 'DTXSID60216786', 'CHEBI:191043', 'HMS3656P06', 'HMS3749E13', 'HMS3884L16', 'BCP05306', 'BDBM50211843', 's2778', 'AKOS032945128', 'BCP9000755', 'CCG-269226', 'CS-7768', 'DB11903', 'GW8-42166X', 'SB19546', 'compound 35 [PMID: 17477516]', 'NCGC00346697-01', 'NCGC00346697-05', 'AC-32742', 'HY-14167', 'SMR004701356', 'GW8-42166', 'NS00069639', 'SW219565-1', 'E98848', 'Q5514863', '2-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(triluoromethyl)pyrimidine-5-carboxamide', '2-(2,4-Dichlorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid (tetrahydro-pyran-4-ylmethyl)-amide', '2-(2,4-dichlorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-(tetrahydropyran-4-ylmethyl)amide', '2-[(2,4-dichlorophenyl)amino]-n-[(tetrahydro-2h-pyran-4-yl)methyl]-4-(trifluoromethyl)-5-pyrimidinecarboxamide', '666260-75-9', 'GW842166X', '666260-75-9']	448.068066	3.831560000000003	both	mcebio	pluskal_mce_1D1_H16_id
AMIDUPFSOUCLQB-UHFFFAOYSA-N	AMIDUPFSOUCLQB	O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O)cc12	O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O)cc12	Lucidin	['Lucidin', '478-08-0', 'Henine', '1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione', 'Lucidin (quinone)', '1,3-Dihydroxy-2-(hydroxymethyl)anthraquinone', 'NSC 30546', 'CCRIS 1642', 'Lucidin (NSC 30546)', 'NSC-30546', '60Q5564O9D', '9,10-Anthracenedione, 1,3-dihydroxy-2-(hydroxymethyl)-', 'HSDB 7146', 'BRN 1888954', '1,3-Dihydroxy-2-hydroxymethylanthraquinoline', 'UNII-60Q5564O9D', 'Anthraquinone, 1,3-dihydroxy-2-(hydroxymethyl)-', 'LUCIDIN [HSDB]', '4-08-00-03576 (Beilstein Handbook Reference)', 'SCHEMBL705681', 'ANTHRAQUINONE, 1,3-DIHYDROXY-2-HYDROXYMETHYL-', 'CHEBI:6554', 'DTXSID10197278', 'BCP31463', 'NSC30546', 'FD5009', 'MFCD01664482', 'AKOS027328039', 'CS-1555', '9, 1,3-dihydroxy-2-(hydroxymethyl)-', 'BS-16831', 'HY-15733', 'WLN: L C666 BV IVJ DQ E1Q FQ', 'DB-081419', 'NS00094623', 'Anthraquinone,3-dihydroxy-2-(hydroxymethyl)-', 'A914594', '1,3-Dihydroxy-2-hydroxymethyl-9,10-anthracenedione', '1,3-Dihydroxy-2-hydroxymethylanthracene-9,10-dione', 'Q27107238', 'DIHYDROXY-2-(HYDROXYMETHYL)ANTHRAQUINONE, 1,3-', '1,3-dihydroxy-2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione', 'NSC 30546;Henine;1,3-Dihydroxy-2-(hydroxymethyl)anthraquinone', 'FT-0744982', 'Lucidin', 'Lucidin', '478-08-0']	270.052823	0.1671299999999999	negative	mcebio	pluskal_mce_1D1_H16_id
HWYHZTIRURJOHG-UHFFFAOYSA-N	HWYHZTIRURJOHG	Nc1c2c(=O)[nH][nH]c(=O)c2ccc1	Nc1c2c(=O)[nH][nH]c(=O)c2ccc1	LUMINOL	['LUMINOL', '3-Aminophthalhydrazide', '521-31-3', '5-amino-2,3-dihydrophthalazine-1,4-dione', '5-Amino-2,3-dihydro-1,4-phthalazinedione', '3-Aminophthalic hydrazide', '1,4-Phthalazinedione, 5-amino-2,3-dihydro-', '5-Amino-1,2,3,4-tetrahydrophthalazine-1,4-dione', '3-Aminophthalylhydrazide', '3-Aminophthalic acid hydrazide', 'NSC 5064', 'CCRIS 5962', 'EINECS 208-309-4', 'UNII-5EXP385Q4F', 'MFCD00006890', '5EXP385Q4F', 'DTXSID5024504', 'AI3-52555', '5-Amino-2,3-dihydro-phthalazine-1,4-dione', '1,2-Benzenedicarboxylic acid, 3-amino-, cyclic hydrazide', 'NSC-5064', '5-aminophthalazine-1,4-diol', '5-Amino-2,3-dihydro-1,4-phthalazinedone', 'MLS002637790', 'CHEMBL442329', 'DTXCID004504', 'NSC5064', 'o-aminophthalylhydrazide', 'o-Aminophthaloyl hydrazide', 'Luminol, 97%', 'monosodium-alpha-luminol', '3-Aminophthaloylhydrazine', 'LUMINOL [MI]', '20666-12-0', 'Luminol, SAJ special grade', 'Oprea1_698774', 'Oprea1_819727', 'SCHEMBL20086', '3-AMINOPHTHALHYDRAZINE', '5-amino-1,4-phthalazinediol', '1, 5-amino-2,3-dihydro-', 'Luminol, >=97% (HPLC)', '1, 3-amino-, cyclic hydrazide', '3-Aminophthalhydrazide (Luminol)', '1H-1,2,4-Triazole,3-iodo-', '5-Amino-1,4-dihydroxyphthalazine', 'HMS3093K04', 'BCP18652', 'STR04818', 'Tox21_200940', 'BDBM50125759', 'HB0796', 's6819', 'AKOS000111313', 'AKOS002945870', 'AKOS016399881', 'SDCCGMLS-0065581.P001', 'NCGC00091452-01', 'NCGC00091452-02', 'NCGC00258494-01', 'AC-13306', 'AC-33248', 'CAS-521-31-3', 'HY-15922', 'SMR001547307', 'SY011102', 'BB 0245795', 'EU-0066798', 'FT-0615056', 'NS00032429', 'EN300-16893', 'L-8600', 'L-8601', 'L-8610', 'A814795', 'A828942', 'Luminol, for chemiluminescence, >=98.0% (HPLC)', 'Q408061', 'SR-01000389300', '5-Amino-1,2,3,4-tetrahydro-1,4-phthalazinedione', 'SR-01000389300-1', 'Z56813244', 'F1313-0002', '5-amino-2,3-dihydrophthalazine-1,4-dione;Luminol sodium salt', '(E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoic acid;Luminol', 'InChI=1/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13', 'ALBB-019203', 'BBL002758', 'STK138069', 'STL280212', '5-amino-4-hydroxyphthalazin-1(2H)-one', 'Diogenes reagent', 'LUMINOL', 'Luminol', '521-31-3']	177.053826	0.7893499999999999	positive	mcebio	pluskal_mce_1D1_H16_id
GKGRZLGAQZPEHO-UHFFFAOYSA-N	GKGRZLGAQZPEHO	O=C(Nc1cc2c(cc1)[nH]c(=O)o2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1	O=C(Nc1cc2c(cc1)[nH]c(=O)o2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1	Radiprodil	['Radiprodil', '496054-87-6', 'RGH-896', 'Radiprodil [INN]', '5XGC17ZKUF', 'CHEMBL182066', '2-(4-(4-Fluorobenzyl)piperidin-1-yl)-2-oxo-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)acetamide', '2-(4-((4-Fluorophenyl)methyl)piperidin-1-yl)-2-oxo-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)acetamide', '2-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-2-oxo-N-(2-oxo-2,3-dihydro-benzooxazol-6-yl)-acetamide', 'UNII-5XGC17ZKUF', '2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxo-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)acetamide', 'Radiprodil (RGH-896)', 'RADIPRODIL [WHO-DD]', 'SCHEMBL99256', 'DTXSID80964297', 'RGH 896', 'GKGRZLGAQZPEHO-UHFFFAOYSA-N', 'BCP30852', 'WUA05487', 'BDBM50149684', 's6644', 'AKOS030257575', 'DB12260', 'NCGC00386549-01', '2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide', 'BS-16896', 'HY-14777', 'CS-0003554', 'NS00071811', 'RGH-896; RGH896; RGH 896', 'N16882', 'Q27263011', '2-[4-(4-Fluorobenzyl)piperidin-1-yl]-2-oxo-N-(2-oxo-2,3-dihydrobenzoxazol-6-yl)acetamide', '1-Piperidineacetamide, N-(2,3-dihydro-2-oxo-6-benzoxazolyl)-4-[(4-fluorophenyl)methyl]-alpha-oxo-', '2-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-2-oxo-N-(2-oxo-2,3-dihydro-benzoxazol-6-yl)-acetamide', '2-[4-(4-Fluorobenzyl)-piperidin-1-yl]-2-oxo-N-(2-oxo-2,3-dihydro-benzoxazol-6-yl)-acetamide', '2-{4-[(4-Fluorophenyl)methyl]piperidin-1-yl}-N-(2-hydroxy-1,3-benzoxazol-6-yl)-2-oxoacetamide', 'N-(2,3-Dihydro-2-oxo-6-benzoxazolyl)-4-[(4-fluorophenyl)methyl]-alpha-oxo-1-piperidineacetamide', 'Radiprodil', 'Radiprodil', '496054-87-6']	397.143784	2.7161500000000007	negative	mcebio	pluskal_mce_1D1_H16_id
KIUMMUBSPKGMOY-UHFFFAOYSA-N	KIUMMUBSPKGMOY	O=C(O)c1c([N+](=O)[O-])ccc(SSc2cc(C(=O)O)c([N+](=O)[O-])cc2)c1	O=C(O)c1c([N+](=O)[O-])ccc(SSc2cc(C(=O)O)c([N+](=O)[O-])cc2)c1	69-78-3	"['69-78-3', 'DTNB', ""5,5'-Dithiobis(2-nitrobenzoic acid)"", ""Ellman's Reagent"", '3-Carboxy-4-nitrophenyl disulfide', 'Dithionitrobenzoic acid', ""5,5'-Disulfanediylbis(2-nitrobenzoic acid)"", ""Benzoic acid, 3,3'-dithiobis[6-nitro-"", 'Dithiobisnitrobenzoic acid', ""3,3'-Dithiobis(6-nitrobenzoic acid)"", ""5,5'-dithio-bis(2-nitrobenzoic acid)"", ""2,2'-Dinitro-5,5'-dithiodibenzoic acid"", ""2,2'-Dinitro-5,5'-dithiodibenzoesaeure"", '5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid', 'MFCD00007140', ""5,5'-Dithiobis-(2-nitrobenzoic acid)"", 'Bis(3-carboxy-4-nitrophenyl) disulfide', '9BZQ3U62JX', ""5,5'-dithio-bis-(2-nitrobenzoic acid)"", 'CHEMBL395814', 'CHEBI:86228', ""BENZOIC ACID, 3,3'-DITHIOBIS(6-NITRO-"", ""3,3'-disulfanediylbis(6-nitrobenzoic acid)"", '5-(3-Carboxy-4-nitro-phenyl)disulfanyl-2-nitrobenzoic acid', 'Ellmans reagent', 'Ellman Reagent', ""3,3'-Dithiobis[6-nitrobenzoic Acid]"", ""5,5'-dithiobis[2-nitrobenzoic acid]"", '5,5-Dithiobis(2-nitrobenzoic acid)', 'EINECS 200-714-4', 'UNII-9BZQ3U62JX', 'Ellmans Reagenz', ""2,2'-Dinitro-5,5'-dithiodibenzoesaeure [German]"", ""3,3'-Dithiobis(6-nitrobenzoic) acid"", ""6,6'-Dinitro-3,3'-dithiodibenzoic acid"", 'SCHEMBL26775', ""ELLMAN'S REAGENT [MI]"", 'DTXSID5058779', '5,5-Dithiobis(2-nitrobenzoicacid)', '5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid', 'BDBM50365395', 's2764', 'STL191445', ""5,5'-Dithobis(2-Nitrobenzoic Acid)"", 'AKOS005266765', 'BA-2767', 'GS-6886', ""5, 5'-Dithiobis-(2-nitrobenzoic acid)"", 'AC-37019', 'HY-15915', 'SY014933', 'DB-055346', 'D0944', 'NS00015323', 'D-8000', 'EN300-153235', 'H10309', 'Q3604488', '5,5 pound section sign-Dithio bis-(2-nitrobenzoic acid)', 'Z1723556601', ""5,5'-Dithio-bis-(2-nitrobenzoic Acid) - CAS 69-78-3"", '5-[(3-Carboxy-4-nitrophenyl)dithio]-2-nitrobenzoic acid', '5,5 inverted exclamation mark -Dithiobis(2-nitrobenzoic Acid)', ""5,5'-Dithiobis(2-nitrobenzoic acid), ReagentPlus(R), 99%"", ""5,5'-Dithiobis(2-nitrobenzoic acid), Vetec(TM) reagent grade, 98%"", ""5,5'-Dithiobis(2-nitrobenzoic acid), BioReagent, >=98%, suitable for determination of sulfhydryl groups"", 'InChI=1/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20', 'Ellman inverted exclamation mark s ReagentEllman inverted exclamation mark s Reagent', ""3,3'-Dithiobis(6-nitrobenzoate)"", 'Ellman’s Reagent', '69-78-3', 'DTNB', '69-78-3']"	395.972207	2.61214	negative	mcebio	pluskal_mce_1D1_H16_id
GWRSATNRNFYMDI-UHFFFAOYSA-N	GWRSATNRNFYMDI	COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1	COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1	TAK-960	['TAK-960', '1137868-52-0', 'TAK960', 'TAK 960', '4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'CHEMBL2392545', 'benzamide, 4-[(9-cyclopentyl-7,7-difluoro-6,7,8,9-tetrahydro-5-methyl-6-oxo-5h-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-n-(1-methyl-4-piperidinyl)-', '3831VFM1ZB', '4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', '4-[(9-Cyclopentyl-7,7-Difluoro-5-Methyl-6-Oxo-6,7,8,9-Tetrahydro-5h-Pyrimido[4,5-B][1,4]diazepin-2-Yl)amino]-2-Fluoro-5-Methoxy-N-(1-Methylpiperidin-4-Yl)benzamide', '4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido(4,5-b)(1,4)diazepin-2-yl)amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', '4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-2-fluoro-5-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide', '4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'yl)benzamide', '4-({9-CYCLOPENTYL-7,7-DIFLUORO-5-METHYL-6-OXO-8H-PYRIMIDO[4,5-B][1,4]DIAZEPIN-2-YL}AMINO)-2-FLUORO-5-METHOXY-N-(1-METHYLPIPERIDIN-4-YL)BENZAMIDE', 'BENZAMIDE, 4-((9-CYCLOPENTYL-7,7-DIFLUORO-6,7,8,9-TETRAHYDRO-5-METHYL-6-OXO-5H-PYRIMIDO(4,5-B)(1,4)DIAZEPIN-2-YL)AMINO)-2-FLUORO-5-METHOXY-N-(1-METHYL-4-PIPERIDINYL)-', 'UNII-3831VFM1ZB', 'SCHEMBL1560793', '5H,6H,7H,8H,9H-pyrimido[4,5-b][1,4]diazepin-2-', 'EX-A382', 'BCP09476', 'BDBM50435727', 'NSC768072', 'AKOS025290223', 'CS-4412', 'NSC-768072', 'PB31224', 'SB20412', 'NCGC00387488-01', 'NCGC00387488-03', 'AC-35770', 'DA-47794', 'HY-15160', 'MS-30195', '4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-', 'J-003024', 'Q27452103', 'yl}amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-', '1J4', '4-((9-CYCLOPENTYL-7,7-DIFLUORO-6,7,8,9-TETRAHYDRO-5-METHYL-6-OXO-5H-PYRIMIDO(4,5-B)(1,4)DIAZEPIN-2-YL)AMINO)-2-FLUORO-5-METHOXY-N-(1-METHYL-4-PIPERIDINYL)BENZAMIDE', '4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-5H,6H,7H,8H,9H-pyrimido[4,5-b][1,4]diazepin-2-yl}amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'FT-0751980', 'J3.506.538E', 'TAK-960 (dihydrochloride)', 'TAK-960 dihydrochloride', 'HY-15160B', 'CS-6994', 'MS-30879', 'TAK-960', 'TAK-960 (dihydrochloride)', None]	561.267523	1.5130400000000004	positive	mcebio	pluskal_mce_1D1_H16_id
PKZXLMVXBZICTF-UHFFFAOYSA-N	PKZXLMVXBZICTF	Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1	Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1	Befiradol	['Befiradol', '208110-64-9', 'NLX-112', 'Befiradol (free base)', 'Befiradol [INN]', 'RAT9OHA1YH', 'F13640', 'CHEMBL45305', '(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone', 'NLX-112; F13640', 'F-13640', 'NLX-112 hydrochloride', 'UNII-RAT9OHA1YH', '[3H]NLX-112', '[3H]F13640', 'BEFIRADOL [WHO-DD]', 'F 13640', 'SCHEMBL678174', 'GTPL3925', 'DTXSID90943058', 'GLXC-15037', 'BCP31302', 'BDBM50328639', 'AKOS032954037', '((3-chloro-4-fluoro-phenyl)-(4-fluoro-4-((5-methyl-pyridin-2-ylmethyl)-amino)-methyl)piperidin-1-yl)-methadone', 'HY-14785', 'CS-0003559', 'G13272', 'L001676', 'Q4880242', 'F-13640; F13640; F 13640; NLX-112; NLX112; NLX 112', '(3-Chloro-4-fluoro-phenyl)-(4-fluoro-4-{[(5-methyl-pyridin-2-ylmethyl)-amino]-methyl}-piperidin-1-yl)-methanone', '(3-CHLORO-4-FLUOROPHENYL)(4-FLUORO-4-((((5-METHYLPYRIDIN-2-YL)METHYL)AMINO)METHYL)PIPERIDIN-1-YL)METHANONE', '(3-chloro-4-fluorophenyl)(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone', '1-(3-Chloro-4-fluorobenzoyl)-4-fluoro-N-[(5-methyl-2-pyridinyl)methyl]-4-piperidinemethanamine', 'Befiradol (hydrochloride)', 'Befiradol hydrochloride', 'F 13640 hydrochloride', 'HY-14785A', 'MS-27636', 'CS-0080311', 'Befiradol hydrochloride (208110-64-9 free base)', 'Befiradol hydrochloride (Synonyms: F 13640 hydrochloride)', '2436760-81-3', 'NLX-112 (hydrochloride); F 13640 (hydrochloride)', 'Befiradol', 'Befiradol (hydrochloride)', None]	393.141946	3.752490000000003	positive	mcebio	pluskal_mce_1D1_H16_id
IBSUMVZKDLDAEK-UHFFFAOYSA-N	IBSUMVZKDLDAEK	CCN(CCCS(=O)(=O)O)c1cccc(C)c1	CCN(CCCS(=O)(=O)O)c1cccc(C)c1	36783-03-6	['36783-03-6', '1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-', '3-(N-ethyl-3-methylanilino)propane-1-sulfonic acid', 'LUL37W82IY', 'n-ethyl-n-sulfopropyl-m-toluidine', '1-Propanesulfonic acid, 3-(ethyl(3-methylphenyl)amino)-', '3-(Ethyl(3-methylphenyl)amino)propanesulphonic acid', '3-[ETHYL(3-METHYLPHENYL)AMINO]PROPANESULPHONIC ACID', 'EINECS 253-210-1', '3-(ETHYL(3-METHYLPHENYL)AMINO)-1-PROPANESULFONIC ACID', 'UNII-LUL37W82IY', 'SCHEMBL186733', 'DTXSID8067999', 'IBSUMVZKDLDAEK-UHFFFAOYSA-N', '1-Propanesulfonic acid, 3-((N-ethyl-N-(3-methylphenyl)amino)-', 'n-ethyl-n-sulfopropyl-3-methylaniline', 'DB-262087', 'n-ethyl-n-(3-sulfopropyl)-3-methylaniline', 'NS00030089', '3-[Ethyl (3-methylphenyl)amino]propanesulphonic acid', '3-(N-ETHYL-M-TOLUIDINO)-1-PROPANESULFONIC ACID', '3-[Ethyl(3-methylphenyl)amino]-1-propanesulfonic acid', '40567-80-4', 'TOPS', 'Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate', 'N-Ethyl-N-sulfopropyl-m-toluidine sodium salt', '3-(N-Ethyl-3-methylanilino)propanesulfonic acid sodium salt', 'Sodium 3-(ethyl(m-tolyl)amino)propane-1-sulfonate', 'Sodium 3-[Ethyl(m-tolyl)amino]propane-1-sulfonate', 'MFCD00043050', 'sodium;3-(N-ethyl-3-methylanilino)propane-1-sulfonate', 'n-ethyl-n-sulfopropyl-3-toluidine sodium salt', 'C12H18NNaO3S', 'Sodium N-ethyl-N-(3-sulfopropyl)-m-toluidine', 'tops, sodium salt', 'N-Ethyl-N-(3-sulfopropyl)-3-methylaniline sodium salt', 'SCHEMBL5525901', 'AC7889', 'AKOS015897332', 'AKOS016004622', 'AC-27729', 'HY-15933', 'SY047636', 'DB-049613', 'FT-0639652', 'n-ethyl-n-sulphopropyl-m-toluidine, sodium salt', 'W-202667', 'n-ethyl-n-(3-sulfopropyl)-3-methylaniline, sodium salt', 'N-Ethyl-N-(3-sulfopropyl)-3-methylaniline,sodiumsalt  (TOPS)', 'N-Ethyl-N-(3-sulfopropyl)-3-methylaniline,sodium salt  (TOPS)', '4-Amino-6-cyano-3(2H)-quinazolinecarboxylicacid-1,1-Dimethylethylester', '36783-03-6', 'TOPS', '40567-80-4']	257.108564	1.6639	both	mcebio	pluskal_mce_1D1_H16_id
IFBHRQDFSNCLOZ-RMPHRYRLSA-N	IFBHRQDFSNCLOZ	O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	2492-87-7	['2492-87-7', '4-Nitrophenyl-beta-D-glucopyranoside', '4-Nitrophenyl beta-D-glucopyranoside', 'PNPG', 'p-Nitrophenyl beta-D-glucopyranoside', '4-Nitrophenyl beta-D-glucoside', 'p-Nitrophenyl-beta-glucoside', '1-O-p-Nitrophenyl-D-glucose', 'beta-D-Glucopyranoside, 4-nitrophenyl', 'p-nitrophenyl-beta-D-glucoside', 'p-Nitrophenyl beta-D-glucoside', '.beta.-D-glucopyranoside, 4-nitrophenyl', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol', 'Glucoside, p-nitrophenyl', 'MFCD00006593', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triol', 'CHEBI:90259', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)tetrahydropyran-3,4,5-triol', '4-nitrophenyl |A-d-glucopyranoside', '4-Nitrophenyl beta-D-glucopyranoside monohydrate', 'p-Nitrophenyl glucopyranoside', '4-Nitrophenyl hexopyranoside #', 'p-Nitrophenyl beta-glucoside', 'p-Nitrophenyl ?-D-Glucopyranoside', 'pNPbetaGlu', 'p-Nitrophenyl-beta-D-glucopyranoside', '4-nitrophenyl b-d-glucopyranoside', 'PNW', 'EINECS 219-661-3', 'PNP-beta-D-Glc', 'SCHEMBL78954', '4-nitrophenyl-beta-D-glucoside', 'p-Nitrophenol beta-D-glucoside', 'CHEMBL152723', 'BDBM84613', 'DTXSID40883854', 'para-Nitrophenyl b-D-glucopyranoside', '4-Nitrophenyl-I(2)-D-glucopyranoside', 'AKOS003631966', 'AKOS016015681', 'AKOS040744347', 'AM84833', 'CCG-233291', 'GS-6255', '4-Nitrophenyl- beta -D- glucopyranoside', 'HY-15927', 'N0235', 'NS00081700', 'beta-D-Glucopyranoside, 4-nitrophenyl (9CI)', 'H10200', 'A877766', '4-Nitrophenyl beta-D-glucopyranoside, >=98% (TLC)', 'Q27162435', 'Glucopyranoside, p-nitrophenyl, beta-D- (6CI,7CI,8CI)', '4-Nitrophenyl b-D-glucopyranoside4-Nitrophenyl b-D-glucopyranoside', 'WURCS=2.0/1,1,0/[a2122h-1b_1-5_1*O(C^EC^ZC^EC^EC^ZC^E$3)/6NO/9=O]/1/', '4-Nitrophenyl β-D-glucopyranoside', '2492-87-7', 'PNPG', '2492-87-7']	301.079766	-2.06952	negative	mcebio	pluskal_mce_1D1_H16_id
HPJKCIUCZWXJDR-UHFFFAOYSA-N	HPJKCIUCZWXJDR	N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1	N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1	letrozole	"['letrozole', '112809-51-5', 'Femara', ""4,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile"", 'Letrozol', 'CGS 20267', 'Letoval', 'CGS-20267', ""Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-"", ""4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile"", '4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile', 'Femera', ""4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile"", 'HSDB 7461', 'UNII-7LKK855W8I', ""4,4'-(1h-1,2,4-triazol-1-ylmethylene)bisbenzonitrile"", 'NSC-759652', '7LKK855W8I', 'CCRIS 8822', 'CHEBI:6413', 'DTXSID4023202', 'CHEMBL1444', '4-[(4-CYANOPHENYL)(1H-1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE', 'DTXCID503202', 'Letrozole [USAN:USP:INN:BAN]', 'NSC719345', 'NSC 759652', ""4,4'-(1h-1,2,4-triazol-1-ylmethylene) bis-benzonitrile"", 'NCGC00016973-01', 'CAS-112809-51-5', 'LETROZOLE (MART.)', 'LETROZOLE [MART.]', 'LETROZOLE (USP-RS)', 'LETROZOLE [USP-RS]', 'KISQALI FEMARA CO-PACK COMPONENT LETROZOLE', 'LETROZOLE COMPONENT OF KISQALI FEMARA CO-PACK', 'C17H11N5', 'LETROZOLE (EP IMPURITY)', 'LETROZOLE [EP IMPURITY]', 'LETROZOLE (EP MONOGRAPH)', 'LETROZOLE [EP MONOGRAPH]', 'LETROZOLE (USP MONOGRAPH)', 'LETROZOLE [USP MONOGRAPH]', 'Letrozole (USAN:USP:INN:BAN)', 'SMR000466343', 'Femara (TN)', 'LETRAZOLE', 'SR-01000759382', 'letrozolum', 'Letrozole (JAN/USP/INN)', ""4,4'-(1h-1,2,4-triazol-1-ylmethylene)bis-benzonitrile"", 'Letrozole Tablets', '1-[bis(4-cyanophenyl)methyl]-1,2,4-triazole', 'FEM-345', 'Femara, Letrozole', 'Letrozole- Bio-X', 'CGS20267', ""4,4'-(1H-1,2,4-triazol-1-yl-methylene)-bis(benzonitrile)"", 'LETROZOLE [INN]', 'LETROZOLE [JAN]', 'LETROZOLE [MI]', 'LETROZOLE [HSDB]', 'LETROZOLE [USAN]', 'Prestwick0_001025', 'Prestwick1_001025', 'Prestwick2_001025', 'Prestwick3_001025', 'Femara (TN) (Novartis)', 'LETROZOLE [WHO-DD]', 'SCHEMBL4331', '1-[Bis-(4-cyanophenyl)methyl]-1,2,4-triazole', 'BIDD:PXR0130', 'BSPBio_001209', 'MLS000759455', 'MLS001424038', 'MLS002584991', 'MLS006010040', 'BIDD:GT0015', 'SPBio_003070', 'BPBio1_001331', 'GTPL5209', 'LETROZOLE [ORANGE BOOK]', 'Letrozole, >=98% (HPLC)', 'BDBM13061', 'EX-A965', 'L02BG04', 'HMS1571M11', 'HMS2051E08', 'HMS2089L22', 'HMS2098M11', 'HMS2233C23', 'HMS3369E11', 'HMS3393E08', 'HMS3651K05', 'HMS3715M11', 'Pharmakon1600-01502354', 'AMY32541', 'BCP23354', 'Tox21_110719', 'Tox21_303572', 'MFCD00866241', 'NSC759652', 's1235', 'AKOS005145822', 'AB07525', 'AC-1193', 'BCP9000848', 'CCG-100849', 'CS-1776', 'DB01006', 'KS-1269', 'NC00099', 'NSC-719345', 'NCGC00016973-02', 'NCGC00016973-03', 'NCGC00016973-06', 'NCGC00257460-01', 'BL164620', 'HY-14248', 'BCP0726000213', '1-Bis(4-cyanophenyl)methyl-1,2,4-triazole', '4,2,4-Triazol-1-ylmethylene)dibenzonitrile', 'AB00514009', 'L0248', 'NS00000663', 'SW197294-4', 'A25380', 'C08163', 'D00964', 'EN300-264820', 'AB00514009-05', 'AB00514009-07', 'AB00514009-08', 'AB00514009-09', 'AB00514009_10', 'AB00514009_11', 'Q194974', 'W-60273', ""4,4'-(1,2,4-Triazol-1-ylmethylene)dibenzonitrile"", 'Q-201291', 'SR-01000759382-4', 'SR-01000759382-5', ""4,4'-(1H-1,2,4triazol-1-ylmethylene)dibenzonitrile"", 'BRD-K88789588-001-03-2', '4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile', 'F2173-0288', 'Z1741968261', ""4,4'-((1H-1,2,4-Triazol-1-yl)-methylene)dibenzonitrile"", 'Letrozole, European Pharmacopoeia (EP) Reference Standard', 'Letrozole, United States Pharmacopeia (USP) Reference Standard', '4-[1-(4-CYANOPHENYL)-1-(1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE', 'Letrozole, Pharmaceutical Secondary Standard; Certified Reference Material', 'STL451047', ""4,4'-(1h-1,2,4-triazol-1-ylmethylene)-bisbenzonitrile"", 'letrozole', 'Letrozole', '112809-51-5']"	285.101445	2.44032	both	mcebio	pluskal_mce_1D1_H17_id
VBHQKCBVWWUUKN-KZNAEPCWSA-N	VBHQKCBVWWUUKN	COc1c(OC)cc(CCOC2CCCCC2N2CCC(O)C2)cc1	COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1	Vernakalant	['Vernakalant', '794466-70-9', 'Vemakalant', 'RSD1235', '(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol', '(3R)-1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)pyrrolidin-3-ol', '9G468C8B13', '3-Pyrrolidinol, 1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)-, (3R)-', '3-Pyrrolidinol,1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-, (3R)-', 'Vernakalant [INN]', 'Vernakalant [INN:BAN]', 'UNII-9G468C8B13', 'VERNAKALANT [MI]', 'VERNAKALANT [WHO-DD]', 'SCHEMBL410062', 'CHEMBL2111112', 'DTXSID60229659', 'CHEBI:135956', 'VBHQKCBVWWUUKN-KZNAEPCWSA-N', 'EX-A2465', 'AKOS027326205', 'CS-0276', 'DB06217', 'NCGC00378872-01', 'AC-35850', 'AS-56235', 'HY-14182', 'NS00038039', 'A864860', 'EN300-18166971', 'Q665725', 'J-513102', '(R)-1-((1R,2R)-2-(3,4-Dimethoxyphenethoxy)cyclohexyl)pyrrolidin-3-ol', '(r,r)-1-{2-[2-(3,4-dimethoxy-phenyl)-ethoxy]-cyclohexyl}-pyrrolidin-3-(r)-ol', 'RSD-1235', '748810-28-8', 'Vernakalant (Hydrochloride)', 'Vernakalant hydrochloride', 'Vernakalant HCl', 'Brinavess', 'Kynapid', 'Vernakalant hydrochloride [USAN]', 'RSD1235 hydrochloride', '7G4J1ZD9UQ', '(3R)-1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)pyrrolidin-3-ol hydrochloride', 'Vernakalant hydrochloride (USAN)', '(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol hydrochloride', 'RSD 1235', 'UNII-7G4J1ZD9UQ', 'SCHEMBL439679', 'CHEMBL2107383', 'DTXSID30976007', '(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride', 'YEB81028', 'VERNAKALANT HYDROCHLORIDE [MI]', 'CS-0799', 'MK-6621', '(R)-1-((1R,2R)-2-(3,4-dimethoxyphenethoxy)cyclohexyl)pyrrolidin-3-ol hydrochloride', 'VERNAKALANT HYDROCHLORIDE [MART.]', 'AS-58436', 'HY-14183', 'VERNAKALANT HYDROCHLORIDE [WHO-DD]', 'VERNAKALANT HYDROCHLORIDE [EMA EPAR]', 'C76396', 'D06665', 'A915186', 'Q27268233', 'RSD1235 hydrochloride;RSD 1235 hydrochloride;RSD-1235 hydrochloride', '(3R)-1-[(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl]-3-pyrrolidinol hydrochloride', '1-{2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl}pyrrolidin-3-ol--hydrogen chloride (1/1)', '(3R)-1-[(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl]-3-pyrrolidinol monohydrochloride', '3-Pyrrolidinol, 1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)-, hydrochloride, (3R)-', '605683-48-5', 'Vernakalant', 'Vernakalant (Hydrochloride)', '748810-28-8']	349.225308	1.6611699999999994	positive	mcebio	pluskal_mce_1D1_H17_id
NJQVSLWJBLPTMD-LBPRGKRZSA-N	NJQVSLWJBLPTMD	CC(C)(C)C(=O)N1N=CCC1c1ccccc1	CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1	GSK963	"['GSK963', '2049868-46-2', 'GSK963 (Racemate)', 'GSK-963', ""GSK'963"", 'CHEMBL4521353', '(S)-2,2-Dimethyl-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propan-1-one', '2,2-dimethyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one', '2,2-Dimethyl-1-(5(S)-phenyl-4,5-dihydro-pyrazol-1-yl)-propan-1-one', ""GSK'963A"", 'SCHEMBL18248275', 'GTPL10132', 'EX-A4784', 'ZGD86846', 'BDBM50513004', 's8642', 'CCG-266796', 'HY-103028A', 'AC-36653', 'MS-23314', 'CS-0029820', 'G16556', 'GSK963', 'GSK963', '2049868-46-2']"	230.141913	2.937190000000001	positive	mcebio	pluskal_mce_1D1_H17_id
JPAWFIIYTJQOKW-UHFFFAOYSA-N	JPAWFIIYTJQOKW	Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1	Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1	Olprinone	['Olprinone', '106730-54-5', 'loprinone', 'Olprinone [INN]', '5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile', '4Y8BMI9YGC', 'Olprinone (INN)', '5-(Imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile', '5-{imidazo[1,2-a]pyridin-6-yl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile', 'LOPRINONE [MI]', 'UNII-4Y8BMI9YGC', 'OLPRINONE [WHO-DD]', 'SCHEMBL27661', 'CHEMBL1474900', 'DTXSID1048461', 'CHEBI:135019', 'JPAWFIIYTJQOKW-UHFFFAOYSA-N', 'BCP09781', 'HY-14254A', 's5539', '1,2-Dihydro-5-imidazo(1,2-alpha)pyridin-6-yl-6-methyl-2-oxonicotinonitrile', 'AKOS022179657', 'CCG-266964', 'CS-1190', 'SDCCGSBI-0633821.P001', 'NCGC00162385-01', 'NCGC00162385-02', 'NCGC00162385-03', 'NCGC00162385-05', 'NCGC00162385-10', 'AC-35198', 'AS-73630', '4606A', 'NS00126108', 'C71263', 'D08294', 'Q7088538', 'BRD-K20745393-001-01-4', '1,2-dihydro-5-(imidazo[1,2-a]-pyridin-6-yl)-6-methyl-2-oxo-3-pyridinecarbonitrile', '1,2-dihydro-5-(imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-3-pyridinecarbonitrile', '1,2-DIHYDRO-5-IMIDAZO(1,2-.ALPHA.)PYRIDIN-6-YL-6-METHYL-2-OXONICOTINONITRILE', '1,2-Dihydro-5-imidazo(1,2-alpha)pyridin-6-yl-6-methyl-2-oxonicotinonitrile.', '1,2-dihydro-6-methyl-2-oxo-5-(imidazo[1,2-a]pyridin-6-yl)-3-pyridine carbonitrile', '1,2-dihydro-6-methyl-2-oxo-5-(imidazo[1,2-a]pyridin-6-yl)-3-pyridinecarbonitrile', '1,2-dihydro-6-methyl-5-(imidazo[1,2-a]pyridin-6-yl)-2-oxo-3-pyridinecarbonitrile', 'DB-040705', 'FT-0631041', '119615-63-3', 'Olprinone (Hydrochloride)', 'olprinone hydrochloride', 'Loprinone hydrochloride', 'E 1020', 'E-1020', 'NCGC00094507-01', 'DTXSID7045813', 'CHEBI:34902', 'MFCD01749474', '5-(imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile hydrochloride', '5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride', 'F18B658J56', 'olprinone HCl', 'DTXCID5025813', 'CAS-119615-63-3', 'UNII-F18B658J56', 'MLS006010076', 'SCHEMBL563912', 'CHEMBL1436121', 'BCP12357', 'BCP20147', 'Tox21_111287', 'Tox21_501270', 'MFCD25541649', 'AKOS025149473', 'Tox21_111287_1', 'CCG-222574', 'CS-1200', 'LP01270', 'OLPRINONE HYDROCHLORIDE [MART.]', 'OLPRINONE HYDROCHLORIDE [WHO-DD]', 'NCGC00162385-04', 'NCGC00261955-01', '3-Pyridinecarbonitrile, 1,2-dihydro-5-(imidazo(1,2-a)pyridin-6-yl)-6-methyl-2-oxo-, monohydrochloride', 'AS-12940', 'HY-14254', 'SMR002529697', 'SY110549', 'SY293174', 'FT-0670843', 'Olprinone hydrochloride, >=98% (HPLC), solid', 'A907532', 'SR-01000838116', 'SR-01000838116-1', 'Q27116316', 'Olprinone HCl pound>>Loprinone Hydrochloride pound>>Loprinone HCl', '1,2-DIHYDRO-5-IMIDAZO(1,2-A)PYRIDIN-6-YL-6-METHYL-2-OXONICOTINONITRILE HYDROCHLORIDE', '5-Imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile hydrochloride', 'Loprinone (Hydrochloride)', 'Olprinone', 'Olprinone (Hydrochloride)', '119615-63-3']	250.085461	2.06594	both	mcebio	pluskal_mce_1D1_H17_id
WUTVMXLIGHTZJC-OAQYLSRUSA-N	WUTVMXLIGHTZJC	Cc1cnc(Nc2c(Cl)cc(F)cc2)nc1-c1c[nH]c(C(=O)NC(CO)c2cc(Cl)ccc2)c1	Cc1cnc(Nc2c(Cl)cc(F)cc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cc(Cl)ccc2)c1	VX-11e	['VX-11e', '896720-20-0', 'VTX-11e', 'Vertex-11e', '4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide', '4-{2-[(2-Chloro-4-Fluorophenyl)amino]-5-Methylpyrimidin-4-Yl}-N-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-1h-Pyrrole-2-Carboxamide', 'VX-11e(TCS ERK 11e)', 'NCGC00242487', '1H-Pyrrole-2-carboxamide, 4-[2-[(2-chloro-4-fluorophenyl)amino]-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-', '(S)-4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methylpyrimidin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide', 'Vertex 11e', 'pyrimidylpyrrole, 11e', 'CID 11634725', 'ERK11e', 'TCS ERK 11e', 'CHEMBL583042', 'GTPL9375', 'SCHEMBL15859235', 'BDBM35657', 'CHEBI:95049', 'DTXSID00469774', 'EX-A1570', 's7709', 'AKOS024458172', 'CCG-269689', 'CS-0995', 'NCGC00242487-01', 'NCGC00242487-02', 'NCGC00242487-09', 'AC-29012', 'AS-16952', 'HY-14178', '11e [PMID: 19827834]', 'C77026', 'A857184', 'BRD-K93725829-001-01-2', 'Q27166817', '(S)-4-(2-(2-chloro-4-fluorophenylamino)-5-methylpyrimidin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide', '1H-Pyrrole-2-carboxaMide, 4-[2-[(2-chloro-4-fluorophenyl)aMino]-5-Methyl-4-pyriMidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-;VX-11e', '4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide', 'VX 11e', '4-[2-[(2-Chloro-4-fluorophenyl)amino]-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide', 'VX-11e', 'VX-11e', '896720-20-0']	499.097808	4.127650000000002	both	mcebio	pluskal_mce_1D1_H17_id
MWLSOWXNZPKENC-UHFFFAOYSA-N	MWLSOWXNZPKENC	CC(c1cc2ccccc2s1)N(O)C(N)=O	CC(c1cc2ccccc2s1)N(O)C(N)=O	ZILEUTON	['ZILEUTON', '111406-87-2', 'Zyflo', 'Leutrol', '1-(1-(Benzo[b]thiophen-2-yl)ethyl)-1-hydroxyurea', 'Zyflo CR', 'Zileutonum', 'Abbott 64077', 'Zileutonum [INN-Latin]', 'A-64077', '1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea', 'N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea', 'A 64077', 'ABBOTT-64077', 'Zyflo (TN)', 'UNII-V1L22WVE2S', 'V1L22WVE2S', 'NSC-730712', 'NSC-759277', 'Urea, N-(1-benzo[b]thien-2-ylethyl)-N-hydroxy-', 'DTXSID9023752', 'CHEBI:10112', '(+-)-1-(1-Benzo(b)thien-2-ylethyl)-1-hydroxyurea', 'CHEMBL93', 'MFCD00866097', '1-[1-(1-benzothien-2-yl)ethyl]-1-hydroxyurea', 'N-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyurea', '(+/-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea', 'DTXCID003752', 'n-(1-benzo[b]thien-2-ylethyl)-n-hydroxyurea', 'Zileuton [USAN:USP:INN:BAN]', '(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea', 'NSC730712', 'N-(1-BENZO(B)THIEN-2-YL-ETHYL)-N-HYDROXYUREA', 'NSC 730712', 'NSC 759277', 'NCGC00159453-02', 'Zileutonum (INN-Latin)', 'ZILEUTON (MART.)', 'ZILEUTON [MART.]', 'ZILEUTON (USP-RS)', 'ZILEUTON [USP-RS]', 'Urea, N-(1-benzo(b)thien-2-ylethyl)-N-hydroxy-', '(+/-)-1-(1-benzo(b)thien-2-ylethyl)-1-hydroxyurea', 'ZILEUTON (USP MONOGRAPH)', 'ZILEUTON [USP MONOGRAPH]', 'Zileuton (USAN:USP:INN:BAN)', 'Ziluton', 'Zyflo Filmtab', 'UREA, N-(1-BENZO(B)THIEN-2-YLETHYL)-N-HYDROXY-, (+/-)-', 'SMR000466377', 'CAS-111406-87-2', '1-(1-(1-benzothien-2-yl)ethyl)-1-hydroxyurea', 'Zileuton (USP/INN)', 'SR-01000759349', 'N-(1-(benzo(b)thiophen-2-yl)ethyl)-N-hydroxyurea', 'CTI-02', '( inverted exclamation markA)-1(1-Benzo[b]thien-2-ylethyl)-1-hydroxyure', 'ABT-077', 'Zileuton- Bio-X', 'starbld0016861', 'ZILEUTON [USAN]', 'ZILEUTON [INN]', 'ZILEUTON [MI]', 'ZILEUTON [VANDF]', 'Prestwick0_001090', 'ZILEUTON [WHO-DD]', 'SCHEMBL4209', 'MLS000759510', 'MLS001424079', 'MLS006011971', 'ZILEUTON [ORANGE BOOK]', 'GTPL5297', 'Zileuton, >=98% (HPLC)', 'SCHEMBL18251470', 'Urea, N-(1-benzo(b)thien-2-ylethyl)-N-hydroxy-, (+-)-', 'HMS2051M20', 'HMS2089J12', 'HMS2093H06', 'HMS2235O04', 'HMS3369I17', 'HMS3393M20', 'HMS3654J08', 'HMS3714E07', 'HMS3872F13', 'Pharmakon1600-01505906', 'AMY12540', 'BCP16199', 'Tox21_111680', 'Tox21_301148', 'BDBM50000541', 'NSC759277', 's1443', 'AKOS000280127', 'AKOS016340558', 'Tox21_111680_1', 'CCG-100901', 'CCG-213571', 'CS-1563', 'DB00744', 'KS-1195', 'NC00151', 'SB19083', 'MRF-0000030', 'NCGC00159453-03', 'NCGC00159453-04', 'NCGC00159453-05', 'NCGC00159453-06', 'NCGC00255046-01', 'AC-13198', 'AC-31490', 'BZ164573', 'HY-14164', 'SY102131', 'SBI-0206869.P001', '1-[1-(2-Benzothienyl)ethyl]-1-hydroxyurea', 'NS00023571', 'SW197531-3', 'D00414', 'EN300-123022', 'N-(1-benzo[b]thien-2-ylethyl)-N-hydroxy-urea', '()-1(1-Benzo[b]thien-2-ylethyl)-1-hydroxyure', 'AB00639921-06', 'AB00639921-08', 'AB00639921-09', 'AB00639921_10', 'AB00639921_11', 'A802357', 'Q202998', 'J-002574', 'J-525169', 'SR-01000759349-4', 'SR-01000759349-5', 'SR-01000759349-6', 'Zileuton, commercially available as 600 mg tablets', '(+-)-N-Hydroxy-N-(1-benzo(b)thien-2-ylethyl)-urea', '(+/-)-N-hydroxy-N-(1-benzo[b]thien-2-ylethyl)urea', 'BRD-A56359832-001-04-6', 'Z1546610483', 'Zileuton, United States Pharmacopeia (USP) Reference Standard', 'BBL029070', 'STL373010', 'DB-015071', 'BB 0261152', 'FT-0601582', 'FT-0675903', '1-(1-benzothiophen-2-ylethyl)-1-hydroxy-urea', 'A 64077; Abbott 64077', 'ZILEUTON', 'Zileuton', '111406-87-2']	236.061949	2.24907	both	mcebio	pluskal_mce_1D1_H17_id
TWCRHJLMMAYSTE-ZFWWWQNUSA-N	TWCRHJLMMAYSTE	COc1c(C(=O)N2CC(C)CCC2CNc2ncc(Br)cc2)cccc1F	COc1c(C(=O)N2C[C@@H](C)CC[C@H]2CNc2ncc(Br)cc2)cccc1F	GSK1059865	['GSK1059865', '1191044-58-2', '[(2S,5S)-2-[[(5-bromopyridin-2-yl)amino]methyl]-5-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone', 'CHEMBL2413522', '[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone', 'SCHEMBL1119696', 'GTPL12506', '5-BROMO-N-{[(2S,5S)-1-(3-FLUORO-2-METHOXYBENZOYL)-5-METHYLPIPERIDIN-2-YL]METHYL}PYRIDIN-2-AMINE', 'BDBM50520181', 'AKOS037643426', 'CS-7915', 'GSK-1059865', 'NCGC00402232-02', 'AC-36962', 'AS-16386', 'HY-101534', 'G16192', 'NRE', 'GSK1059865', 'GSK1059865', '1191044-58-2']	435.095767	3.446870000000001	positive	mcebio	pluskal_mce_1D1_H17_id
RFUBTTPMWSKEIW-UHFFFAOYSA-N	RFUBTTPMWSKEIW	COC(=O)N1CCN(Cc2c(F)c(NC(=O)Nc3cnc(C)cc3)ccc2)CC1	COC(=O)N1CCN(Cc2c(F)c(NC(=O)Nc3cnc(C)cc3)ccc2)CC1	Omecamtiv mecarbil	"['Omecamtiv mecarbil', '873697-71-3', 'Omecamtiv mecarbil (CK-1827452)', 'CK-1827452', 'methyl 4-(2-fluoro-3-(3-(6-Methylpyridin-3-yl)ureido)benzyl)piperazine-1-carboxylate', 'CK 1827452', 'CK1827452', 'AMG-423', 'Methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate', 'CHEMBL1800955', '2M19539ERK', 'CK-452', ""Methyl 4-[[2-fluoro-3-[n'-(6-methylpyridin-3-yl)ureido]phenyl]methyl]piperazine-1-carboxylate"", 'methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate', 'Methyl 4-(2-Fluoro-3-{[(6-Methylpyridin-3-Yl)carbamoyl]amino}benzyl)piperazine-1-Carboxylate', '1-Piperazinecarboxylic acid, 4-((2-fluoro-3-((((6-methyl-3-pyridinyl)amino)carbonyl)amino)phenyl)methyl)-, methyl ester', 'Omecamtiv mecarbil [USAN]', 'UNII-2M19539ERK', 'Omecamtiv mecarbil [USAN:INN]', 'C20H24FN5O3', 'omecamtiv-mecarbil', 'omecamtiv mercarbil', 'MLS006011266', 'SCHEMBL400544', 'GTPL8740', 'Omecamtiv mecarbil (USAN/INN)', 'OMECAMTIV MECARBIL [INN]', 'AMG 423', 'EX-A714', 'CHEBI:188664', 'RFUBTTPMWSKEIW-UHFFFAOYSA-N', 'BCPP000140', 'CK-1827452;Omecamtiv mecarbil', 'DTXSID901025949', 'HMS3656F05', 'BCP03048', 'OMECAMTIV MECARBIL [WHO-DD]', 'BDBM50348423', 'MFCD18633260', 'AKOS026674125', 'BCP9001023', 'CCG-268662', 'CS-0460', 'DB11816', 'SB16684', 'NCGC00346618-01', 'NCGC00346618-02', 'NCGC00346618-07', 'AC-32748', 'AS-60560', 'HY-14233', 'SMR004703017', 'BCP0726000250', 'NS00072233', 'S2623', 'SW219490-1', 'D09648', 'F15273', 'OMecaMtiv Mecarbil;CK-1827452;CK 1827452', 'J-690376', 'Q7089956', 'Methyl 4-((2-fluoro-3-(((6-methylpyridin-3-yl)carbamoyl)amino)phenyl)methyl) piperazine-1-carboxylate', 'methyl 4-[[2-luoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate', 'FT-0700389', 'Omecamtiv mecarbil', 'Omecamtiv mecarbil', '873697-71-3']"	401.186318	2.1864799999999995	both	mcebio	pluskal_mce_1D1_H17_id
JOFHWKQIQLPZTC-LBPRGKRZSA-N	JOFHWKQIQLPZTC	CC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	C[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	Fmoc-N-Me-Ala-OH	['Fmoc-N-Me-Ala-OH', '84000-07-7', 'Fmoc-N-methyl-L-alanine', '(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)propanoic acid', 'Fmoc-Nalpha-methyl-L-alanine', '(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid', 'MFCD00153384', '(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid', 'N-ALPHA-(9-FLUORENYLMETHYLOXYCARBONYL)-N-ALPHA-METHYL-L-ALANINE', '(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)propanoic acid', 'Fmoc-MeAla-OH', 'N-Fmoc-N-methyl-L-alanine', 'Fmoc-N-a-methyl-L-alanine', 'Fmoc-L-MeAla-OH', 'FMOC-N-methyl-alanine', 'N-fmoc-N-methylalanine', 'L-Alanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-', 'SCHEMBL120596', 'DTXSID00350931', 'AKOS015907196', 'AC-8567', 'CS-W008235', 'DS-1128', 'HY-W008235', 'DB-038189', 'AM20050373', 'F1164', 'EN300-766018', 'M03350', 'A851138', 'J-300018', 'Fmoc-N-Me-Ala-OH, >=97.0% (sum of enantiomers, HPLC)', 'N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-alanine', 'N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N-methyl-L-alanine', 'Fmoc-N-Methyl-Ala-OH', 'Fmoc-N-Me-Ala-OH', 'Fmoc-N-Me-Ala-OH', '84000-07-7']	325.131408	2.850960000000001	positive	mcebio	pluskal_mce_1D1_H17_id
HDTRYLNUVZCQOY-LIZSDCNHSA-N	HDTRYLNUVZCQOY	OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	trehalose	"['trehalose', '99-20-7', 'D-Trehalose', 'D-(+)-Trehalose', 'Mycose', 'alpha,alpha-trehalose', 'Ergot sugar', 'alpha-D-Trehalose', 'Cabaletta', 'Mushroom sugar', 'Natural trehalose', 'Thealoz', 'alpha-Trehalose', 'Treha', 'D-(+)-Trehalose, anhydrous', 'alpha-D-glucopyranosyl-alpha-D-glucopyranoside', 'D-(+)-Trehalose Anhydrous', ""alpha,alpha'-Trehalose"", 'Trehaose', 'CHEBI:16551', ""alpha,alpha'-D-Trehalose"", 'Trehalose P', 'TREHALOSE, DIHYDRATE', 'UNII-B8WCK70T7I', 'B8WCK70T7I', 'alpha-D-glucopyranosyl alpha-D-glucopyranoside', 'NSC 2093', 'NSC-2093', 'EINECS 202-739-6', 'alpha-D-Glucopyranoside, alpha-D-glucopyranosyl', 'MFCD00006628', ""(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)"", '.alpha.,.alpha.-Trehalose', 'TREHALOSE (USP-RS)', 'TREHALOSE [USP-RS]', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol', 'TRE', 'D(+)-Trehalose', ""Trehalose, alpha,alpha'-"", 'Trehalose [INN:BAN:NF]', 'CHEBI:27082', 'D(+)Trehalose', 'Trehalose (8CI)', 'D-trehalose-anhydrous', '2b1q', 'TREHALOSE [FCC]', '.alpha.-d-Glucopyranosyl-.alpha.-d-glucopyranoside', 'delta-trehalose-anhydrous', 'TREHALOSE [MI]', 'TREHALOSE [INCI]', 'bmse000125', 'bmse000815', 'bmse000876', 'SCHEMBL8739', 'TREHALOSE [WHO-DD]', 'D-(+)-Trehalose  Anhydrous', 'CHEMBL1236395', 'DTXSID3048102', 'CHEBI:140775', 'HDTRYLNUVZCQOY-LIZSDCNHSA-N', 'HMS3886N22', 'alpha-D-Glcp-(11)-alpha-D-Glcp', 'HY-N1132', 'BDBM50235450', 's9348', 'a-D-Glucopyranosyl a-D-glucopyranoside', 'AKOS016010347', 'AM83982', 'CCG-208048', 'DB12310', 'alpha-D-Glcp-(1<->1)-alpha-D-Glcp', 'SMP1_000299', 'alpha-D-Glcp-(1&harr;1)-alpha-D-Glcp', 'NCGC00248923-01', 'AS-10470', 'CS-0016421', 'NS00015235', 'T0331', 'T0832', 'Alpha-D-Glucopyranosyl-Alpha-D-Glucopyranoside.', 'C01083', 'F14769', 'EN300-7445442', 'A854452', 'Q421773', 'alpha-D-Glucopyranoside, a-D-glucopyranosyl (9CI)', 'BRD-K54028654-001-01-8', '1-[(1->4)-alpha-D-glucosyl]n-alpha-D-glucopyranoside', 'Z2417819595', '695EE371-8DF9-4915-942E-8B5EA4C7CF09', 'Glc(a1-1a)Glc', '1-O-alpha-D-Glucopyranosyl-alpha-D-glucopyranoside', 'WURCS=2.0/1,2,1/[a2122h-1a_1-5]/1-1/a1-b1', '6138-23-4', 'D-(+)-Trehalose dihydrate', 'Trehalose dihydrate', 'D-Trehalose dihydrate', 'alpha,alpha-Trehalose dihydrate', 'a,a-Trehalose', '7YIN7J07X4', 'DTXSID3047972', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate', 'MFCD00071594', ""(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-Oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol) dihydrate"", 'UNII-7YIN7J07X4', 'alp,alp.-Trehalose', 'MYCOSE DIHYDRATE', 'a,a-Trehalose dihydrate', 'dextro-trehalose dihydrate', 'D-Trehalose; ,-Trehalose', 'SCHEMBL166078', 'CHEMBL3188936', 'DTXCID9027948', 'FEMA NO. 4600', 'TREHALOSE DIHYDRATE [MI]', 'alpha-D-Glucopyranoside, alpha-D-glucopyranosyl, dihydrate', 'Trehalose dihydrate, cell culture', 'HMS3885G16', 'Tox21_201106', 'Trehalose (for injection) (sterile)', 'TREHALOSE DIHYDRATE [WHO-DD]', 'a-d-glucopyranosyl-a-d-glucopyranoside', 'AKOS016010526', 'CCG-268385', 'NCGC00258658-01', 'AS-11785', 'BP-20564', 'TREHALOSE DIHYDRATE [EP MONOGRAPH]', 'CAS-6138-23-4', 'D-(+)-Trehalose dihydrate, p.a., 99%', ""2,2'-(1,6-Hexanediyldioxy)bisbenzaldehyde"", 'alp.-D-Glucopyranosyl-alp.-D-glucopyranoside', 'D-Trehalose dihydrate; ,-Trehalose dihydrate', 'S3992', '.ALPHA., .ALPHA.-TREHALOSE DIHYDRATE', 'D70602', 'A833195', 'D-Trehalose dihydrate 1000 microg/mL in Acetonitrile', 'Q27269028', 'D-(+)-Trehalose dihydrate, for microbiology, >=99.0%', 'D-(+)-Trehalose dihydrate, SAJ special grade, >=99.0%', 'D-(+)-Trehalose dihydrate, Vetec(TM) reagent grade, >=99%', 'Trehalose, United States Pharmacopeia (USP) Reference Standard', '.ALPHA.-D-GLUCOPYRANOSYL-.ALPHA.-D-GLUCOPYRANOSIDE DIHYDRATE', 'D-(+)-Trehalose dihydrate, from Saccharomyces cerevisiae, >=99%', 'Trehalose dihydrate, European Pharmacopoeia (EP) Reference Standard', 'D-(+)-Trehalose dihydrate, from Saccharomyces cerevisiae, >=98.5% (HPLC)', 'Trehalose, Pharmaceutical Secondary Standard; Certified Reference Material', 'D-(+)-Trehalose dihydrate (D-Trehalose dihydrate; alpha,alpha-Trehalose dihydrate)', ""(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-Oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)dihydrate"", '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol', '2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol dihydrate', '2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol dihydrate;D-(+)-Trehalose dihydrate', 'D-(+)-Trehalose dihydrate, from Saccharomyces cerevisiae, BioReagent, plant cell culture tested', 'D-(+)-Trehalose dihydrate, from Saccharomyces cerevisiae, powder, BioReagent, suitable for cell culture, suitable for insect cell culture, >=99%', 'D-Trehalose dihydrate; α,α-Trehalose dihydrate', 'trehalose', 'D-(+)-Trehalose dihydrate', '6138-23-4']"	342.116212	-5.397199999999993	negative	mcebio	pluskal_mce_1D1_H17_id
YZBAXVICWUUHGG-UHFFFAOYSA-N	YZBAXVICWUUHGG	C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1	C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1	Banoxantrone	"['Banoxantrone', '136470-65-0', 'AQ4N', 'AQ-4N', 'Banoxantrone (AQ4N)', 'W5H7E45YT3', '2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide', ""2,2'-(5,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,4-diyl)bis(azanediyl)bis(N,N-dimethylethanamine oxide)"", 'Banoxantrone [INN:BAN]', 'UNII-W5H7E45YT3', '9,10-Anthracenedione, 1,4-bis((2-(dimethyloxidoamino)ethyl)amino)-5,8-dihydroxy-', '9,10-Anthracenedione, 1,4-bis[[2-(dimethyloxidoamino)ethyl]amino]-5,8-dihydroxy-', '1,4-Bis[[2-(dimethyloxidoamino)ethyl]amino]-5,8-dihydroxy-9,10-anthracenedione', 'BANOXANTRONE [INN]', 'CHEMBL117391', 'SCHEMBL3676563', 'DTXSID90869860', 'YZBAXVICWUUHGG-UHFFFAOYSA-N', '1,4-bis-((2-(dimethylamino)ethyl)amino)-5,8-dihydroxyanthracene-9,10-dione', 'DB04975', ""1,4-Bis((2-(dimethylamino)ethyl)amino)-5,8-dihydroxy-9,10-anthracenedione N,N'-dioxide"", 'NCGC00346890-01', 'HY-13562', 'CS-0007169', 'NS00069174', 'Q27292332', '1,4-Bis(2-(dimethylazinoyl)ethylamino)-5,8-dihydroxy-9,10-anthraquinone', ""9,10-Anthracenedione, 1,4-bis((2-(dimethylamino)ethyl)amino)-5,8-dihydroxy-, N,N'-dioxide"", 'DS-016089', '1,4-Bis[2-(dimethylamino-n-oxide)ethylamino]-5,8-dihydroxyanthracene-9,10-dione', '252979-56-9', 'Banoxantrone (dihydrochloride)', 'Banoxantrone dihydrochloride', 'BanoxantroneDihydrochloride', 'AQ 4N', '658876KMFP', '1,4-Bis((2-(dimethylnitroryl)ethyl)amino)-5,8-dihydroxyanthra-9,10-quinone dihydrochloride', '1,4-Bis[[2-(dimethyloxidoamino)ethyl]amino]-5,8-dihydroxy-9,10-anthracenedione dihydrochloride', 'UNII-658876KMFP', 'AQ4N dihydrochloride', 'Banoxantrone(dihydrochloride)', 'BCP31589', 'CKA97956', 'HY-13562A', 'AKOS024458040', 'Banoxantrone 2HCl;AQ4N dihydrochloride', 'CS-6986', 'MS-29599', 'Banoxantrone dihydrochloride, >=98% (HPLC)', 'Q27263852', '1,4-BIS((2-(DIMETHYLAMINO)ETHYL)AMINO)-5,8-DIHYDROXYANTHRACENE-9,10-DIONE BIS-N-OXIDE HYDROCHLORIDE', '2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;dihydrochloride', 'Banoxantrone', 'Banoxantrone (dihydrochloride)', '252979-56-9']"	444.200885	-0.0594799999999982	positive	mcebio	pluskal_mce_1D1_H18_id
DBEPLOCGEIEOCV-WSBQPABSSA-N	DBEPLOCGEIEOCV	CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	finasteride	['finasteride', '98319-26-7', 'Proscar', 'Propecia', 'Finastid', 'Prostide', 'MK-906', 'Chibro-Proscar', 'Finpecia', 'Finasterida', 'Finasteridum', 'Finasteridum [INN-Latin]', 'MK 906', 'Finasterida [INN-Spanish]', 'CCRIS 7438', 'MK 0906', 'MK-0906', 'HSDB 6793', 'N-tert-Butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide', 'UNII-57GNO57U7G', '(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide', 'NSC-741485', 'BRN 4269024', '57GNO57U7G', 'CHEBI:5062', 'DTXSID3020625', 'L-652,931', 'CHEMBL710', 'NSC-759318', '17beta-(N-tert-butylcarbamoyl)-4-aza-5 alpha-androst-1-en-3-one', 'DTXCID50625', 'N-(2-Methyl-2-propyl)-3-oxo-4-aza-5-alpha-androst-1-ene-17-beta-carboxamide', '4-Azaandrost-1-ene-17-carboxamide, N-(1,1-dimethylethyl)-3-oxo-, (5alpha,17beta)-', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(tert-butyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide', 'N-tert-Butyl-3-oxo-4-aza-5alpha-androst-1-en-17beta-carboxamide', 'ENTADFI COMPONENT FINASTERIDE', 'Finasteride [USAN:USP:INN:BAN]', 'MFCD00869737', 'NSC 741485', 'NSC 759318', 'FINASTERIDE COMPONENT OF ENTADFI', 'Propeshia', 'Finasteridum (INN-Latin)', 'Finasterida (INN-Spanish)', 'FINASTERIDE (MART.)', 'FINASTERIDE [MART.]', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-dimethylethyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide', 'FINASTERIDE (EP IMPURITY)', 'FINASTERIDE [EP IMPURITY]', 'Andozac', 'FINASTERIDE (EP MONOGRAPH)', 'FINASTERIDE (USP IMPURITY)', 'FINASTERIDE [EP MONOGRAPH]', 'FINASTERIDE [USP IMPURITY]', 'FINASTERIDE (USP MONOGRAPH)', 'FINASTERIDE [USP MONOGRAPH]', 'Finasteride (USAN:USP:INN:BAN)', 'Propecia (TN)', 'SMR000466304', 'Proscar (TN)', 'MK906', 'SR-01000759414', 'Urprosan', 'Pro-Cure', 'NCGC00016965-01', 'CAS-98319-26-7', 'YM-152', '(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide', 'KS-1058', 'Finasteride (Proscar)', 'FINASTERIDE [MI]', 'Prestwick0_000717', 'Prestwick1_000717', 'Prestwick2_000717', 'Prestwick3_000717', 'FINASTERIDE [INN]', 'FINASTERIDE [JAN]', 'FINASTERIDE [USAN]', 'FINASTERIDE [VANDF]', 'SCHEMBL5509', 'BSPBio_000933', 'FINASTERIDE [WHO-DD]', 'MLS000759404', 'MLS001165768', 'MLS001424046', 'Finasteride (JAN/USP/INN)', 'SPBio_002854', 'BPBio1_001027', 'GTPL6818', 'D11AX10', 'FINASTERIDE [ORANGE BOOK]', 'G04CB01', '4-Azaandrost-1-ene-17-carboxamide, N-(1,1-dimethylethyl)-3-oxo-, (5.alpha.,17.beta.)-', 'DBEPLOCGEIEOCV-WSBQPABSSA-N', 'BCPP000229', 'HMS1570O15', 'HMS2051F09', 'HMS2090G22', 'HMS2097O15', 'HMS2235L23', 'HMS3714O15', '4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', 'EX-A1951', 'Tox21_110717', 'Tox21_201506', 'Tox21_302744', 'BDBM50334788', 'NSC741485', 'NSC757443', 's1197', 'AKOS015894916', 'N-(2-methyl-2-propyl)-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide', 'Tox21_110717_1', 'BCP9000685', 'CCG-100937', 'CS-1767', 'DB01216', 'Finasteride, >=98% (HPLC), powder', 'NC00187', 'NSC-757443', 'NCGC00093560-05', 'NCGC00256334-01', 'NCGC00259057-01', '140375-21-9', 'BF164456', 'CPD000466304', 'HY-13635', 'BCP0726000222', 'AB00513901', 'NS00010893', 'D00321', 'AB00513901-07', 'AB00513901-08', 'AB00513901_09', 'Finasteride, VETRANAL(TM), analytical standard', 'A845840', 'Q424167', 'SR-01000759414-4', 'SR-01000759414-6', 'BRD-K01095011-001-03-5', 'BRD-K01095011-001-15-9', 'Z1501475008', 'Finasteride, British Pharmacopoeia (BP) Reference Standard', 'Finasteride, European Pharmacopoeia (EP) Reference Standard', '([1-PHENYL-METH-(E)-YLIDENE]-AMINO)-ACETICACIDETHYLESTER', '(17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-androst-1-en-3-one', '17 beta-(N-tert-butylcarbamoyl)-4-aza-5 alpha-androst-1-en-3-one', 'Finasteride, United States Pharmacopeia (USP) Reference Standard', '(5?,17?)-N-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide', '(5 alpha, 17 beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide', '(5ALPHA,17BETA)-N-(1,1-DIMETHYLETHYL)-3-OXO-4-AZAANDROST-1-ENE-17-CARBOXAMIDE', '4-Azaandrost-1-ene-17-carboxamide,1-dimethylethyl)-3-oxo-, (5.alpha., 17.beta.)-', 'Finasteride for peak identification, European Pharmacopoeia (EP) Reference Standard', '(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide', '(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-isobutyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide', '(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-isobutyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;Finasteride', '(4AR,4BS,6AS,7S,9AS,9BS,11AR)-4A,6A-DIMETHYL-2-OXO-2,4A,4B,5,6,6A,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXYLIC ACID TERT-BUTYLAMIDE', '(4aR,4bS,6aS,9aS,9bS,11aR)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(4aR,6aS,11aR)-4a,6a-Dimethyl-2-oxo-hexadecahydro-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(4aR,6aS,7S,11aR)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(R)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '1H-Indeno[5,4-f]quinoline-7-carboxamide, N-(1,1-dimethylethyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-', '4a,6a,9a-Trimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid (Finasteride)', '4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide(Finasteride)', 'ACT02599', 'finasteride', 'Finasteride', '98319-26-7']	372.277678	3.8145000000000016	positive	mcebio	pluskal_mce_1D1_H18_id
WIKGAEMMNQTUGL-UHFFFAOYSA-N	WIKGAEMMNQTUGL	CN1C(=O)NC(Cc2c[nH]c3c2cccc3Cl)C1=O	CN1C(=O)NC(Cc2c[nH]c3c2cccc3Cl)C1=O	Necrostatin 2 racemate	['Necrostatin 2 racemate', '852391-15-2', 'Necrostatin 2 (racemate)', '5-((7-chloro-1H-indol-3-yl)methyl)-3-methylimidazolidine-2,4-dione', 'Nec-1s', '5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione', '7-Cl-O-Nec1', 'CHEMBL381230', '5-((7-cl-1h-indol-3-yl)methyl)-3-methylimidazolidine-2,4-dione)', 'necrostatin-1s', 'Necrostatin-2 racemate', '7-Cl-O-Nec-1', 'SCHEMBL859956', 'Nec-1s (7-Cl-O-Nec1)', 'GTPL9751', 'HMS3741A09', 'BCP26072', 'CJB39115', 'EX-A3005', 'BDBM50263057', 'HY-14622A', 'NSC745841', 's8641', 'ZB1513', '2,4-Imidazolidinedione, 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-', 'AKOS025396060', 'RIP1 Inhibitor II, 7-Cl-O-Nec-1', 'CS-1664', 'NSC-745841', 'NCGC00379088-01', 'AS-76945', 'Necrostatin 1S; Nec-1S; 7-Cl-O-Nec1', 'ec-1s; Necrostatin 1S; 7-Cl-O-Nec-1', 'D97599', 'A863640', 'EN300-19288158', '(5-(7-chloro-1h-indol-3-ylmethyl)-3-methylimidazolidine-2,4-dione)', '5-((7-CHLORO-1H-INDOL-3-YL)METHYL)-3-METHYL-2,4-IMIDAZOLIDINEDIONE', 'DB-107288', 'Necrostatin 2 racemate', 'Necrostatin 2 (racemate)', '852391-15-2']	277.061804	1.43087	negative	mcebio	pluskal_mce_1D1_H18_id
LHRXHTKENPCGSZ-NSHDSACASA-N	LHRXHTKENPCGSZ	CCC(C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1	CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1	1809885-32-2	"['1809885-32-2', 'EC5026', '(S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-3-(1-(2-methylbutanoyl)piperidin-4-yl)urea', 'EC-5026', 'D5X8A5HWL0', 'BPN-19186', '1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea', 'EC-5062', ""N-[3-Fluoro-4-(trifluoromethoxy)phenyl]-N'-[1-[(2S)-2-methyl-1-oxobutyl]-4-piperidinyl]urea"", ""Urea, N-(3-fluoro-4-(trifluoromethoxy)phenyl)-N'-(1-((2S)-2-methyl-1-oxobutyl)-4-piperidinyl)-"", 'MFCD32667032', '1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-{1-[(2S)-2-methylbutanoyl]piperidin-4-yl}urea', 'UNII-D5X8A5HWL0', 'CHEMBL4752759', 'SCHEMBL17114596', 'GTPL12750', 'LHRXHTKENPCGSZ-NSHDSACASA-N', 'BDBM409005', 'BPN19186', 'EX-A3264', 'AKOS037648812', 'AT14069', 'EC5026?', 'US10377744, Compound No. 26', 'AC-36370', 'BS-15699', 'HY-135653', 'CS-0113694', 'Q66977824', 'BPN-19186BPN-19186', '1809885-32-2', 'EC5026', '1809885-32-2']"	405.167554	3.039880000000001	both	mcebio	pluskal_mce_1D1_H18_id
ZPSKWMFLCHMEOY-CMKODMSKSA-N	ZPSKWMFLCHMEOY	NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O	N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O	TLK117	['TLK117', '152684-53-2', 'L-Gamma-Glutamyl-S-Benzyl-N-[(S)-Carboxy(Phenyl)methyl]-L-Cysteinamide', 'TER117', '(2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid', '10gs', 'LJ5T8BSZ4G', 'TLK-117', 'HY-13634B', 'AKOS040759391', 'MS-28779', 'CS-0044668', 'G14084', 'Q27467146', '(2R)-L-gamma-Glutamyl-S-(phenylmethyl)-L-cysteinyl-2-phenylglycine', 'Glycine, L-gamma-glutamyl-S-(phenylmethyl)-L-cysteinyl-2-phenyl-, (2R)-', 'Glycine, N-[N-L-gamma-glutamyl-S-(phenylmethyl)-L-cysteinyl]-D-2-phenyl-', 'L-gamma-glutamyl-S-benzyl-N-[(R)-carboxy(phenyl)methyl]-L-cysteinamide', 'VWW', 'TLK117', 'TLK117', '152684-53-2']	473.162057	1.42938	both	mcebio	pluskal_mce_1D1_H18_id
GFLQCBTXTRCREJ-UHFFFAOYSA-N	GFLQCBTXTRCREJ	Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CCN(C)CC6)cc5)nc4ncc3Br)CC2)no1	Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CCN(C)CC6)cc5)nc4ncc3Br)CC2)no1	1095382-05-0	['1095382-05-0', 'CCT137690', 'CCT 137690', 'CCT-137690', '3-((4-(6-bromo-2-(4-(4-methylpiperazin-1-yl)phenyl)-3h-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)-5-methylisoxazole', '6-Bromo-7-{4-[(5-Methylisoxazol-3-Yl)methyl]piperazin-1-Yl}-2-[4-(4-Methylpiperazin-1-Yl)phenyl]-1h-Imidazo[4,5-B]pyridine', 'CHEMBL1236904', '3-[[4-[6-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole', '6-Bromo-7-[4-[(5-methyl-3-isoxazolyl)methyl]-1-piperazinyl]-2-[4-(4-methyl-1-piperazinyl)phenyl]-3H-imidazo[4,5-b]pyridine', 'MLS006010283', 'SCHEMBL4755249', 'DTXSID30648898', 'HMS3656D21', 'BCP02554', 'EX-A2038', 'VTB38205', 'BDBM50335609', 's2744', 'AKOS024458076', 'AKOS026750563', 'BCP9000498', 'CCG-270006', 'CS-0706', 'SB19310', 'NCGC00346676-01', 'NCGC00346676-09', 'NCGC00346676-11', 'NCGC00346676-12', 'AC-28465', 'BS-14415', 'HY-10804', 'SMR004701353', 'DB-365348', 'SW219481-1', 'CCT137690, >=98% (HPLC)', 'E98913', 'J-002301', 'Q27467783', '1-[4-(6-bromo-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-methylpiperazine', '6-Bromo-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine', 'YM4', '1095382-05-0', 'CCT 137690', '1095382-05-0']	550.18042	2.0787400000000007	missing	mcebio	pluskal_mce_1D1_H18_id
BHKDKKZMPODMIQ-UHFFFAOYSA-N	BHKDKKZMPODMIQ	COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N	COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N	Roblitinib	['Roblitinib', 'FGF401', '1708971-55-4', 'FGF-401', 'Roblitinib [INN]', 'M64JF6WMSA', 'N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide', 'NVP-FGF401', 'N-(5-cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-formyl-6-((4-methyl-2-oxopiperazin-1-yl)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide', 'Roblitinib; FGF-401', 'UNII-M64JF6WMSA', 'ROBLITINIB [WHO-DD]', 'NVP-FGF-401', 'GTPL9768', 'CHEMBL3908979', 'FGF 401 [WHO-DD]', 'SCHEMBL16668840', 'FGF 401', 'BHKDKKZMPODMIQ-UHFFFAOYSA-N', 'BDBM209325', 'C25H30N8O4', 'AMY39077', 'BCP25143', 'EX-A1341', 'Example 83 [US9266883]', 'NSC804962', 's8548', 'FGF-401; FGF 401; Roblitinib', 'AKOS032946374', 'CCG-269749', 'CS-6853', 'NSC-804962', 'AC-29896', 'BS-16207', 'HY-101568', 'US9266883, 83', 'A903440', 'Q29213614', 'N-(5-Cyano-4-(2-methoxyethylamino)pyridin-2-yl)-7-formyl-6-((4-methyl-2-oxopiperazin-1-yl)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide', 'N-[5-Cyano-4-[(2-methoxyethyl)amino]-2-pyridinyl]-7-formyl-3,4-dihydro-6-[(4-methyl-2-oxo-1-piperazinyl)methyl]-1,8-naphthyridine-1(2H)-carboxamide', 'N-{5-cyano-4-[(2-methoxyethyl)amino]pyridin-2-yl}-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide', 'roblitinib;N-(5-cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-formyl-6-((4-methyl-2-oxopiperazin-1-yl)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide', 'Roblitinib', 'Roblitinib', '1708971-55-4']	506.239001	0.1171100000000016	positive	mcebio	pluskal_mce_1D1_H18_id
FWIVDMJALNEADT-SFTDATJTSA-N	FWIVDMJALNEADT	CC(C)(F)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1	CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1	Odanacatib	"['Odanacatib', '603139-19-1', 'MK-0822', 'Odanacatib (MK-0822)', 'MK0822', 'MK 0822', 'Odanacatib (MK0822)', 'Odanacatib (MK 0822)', 'CHEMBL481611', 'N673F6W2VH', ""(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-(((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)pentanamide"", ""(2S)-N-(1-Cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl]amino]pentanamide"", '(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide', ""(S)-N-(1-CYANOCYCLOPROPYL)-4-FLUORO-4-METHYL-2-((S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)BIPHENYL-4-YL)ETHYLAMINO)PENTANAMIDE"", 'Odanacatib [USAN]', 'Odanacatib [USAN:INN]', 'UNII-N673F6W2VH', 'C25H27F4N3O3S', ""(2S)-N-(1-Cyanocyclopropyl)-4-fluoro-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)pentanamide"", 'MK-0822A', 'ODANACATIB [MI]', 'ODANACATIB [INN]', 'ODANACATIB [JAN]', 'Odanacatib (JAN/USAN)', 'ODANACATIB [MART.]', 'ODANACATIB [WHO-DD]', 'MLS006010197', 'GTPL6478', 'L-1037536', 'SCHEMBL1496266', 'DTXSID40209075', 'EX-A552', 'BCPP000141', 'cas:603139-19-1;Odanacatib', 'BDBM50255753', 'MFCD11042419', 'NSC766811', 's1115', 'AKOS015900719', 'BCP9001020', 'CCG-269888', 'CS-0277', 'DB06670', 'NSC-766811', 'NCGC00346637-01', 'AC-27468', 'AS-19562', 'HY-10042', 'SMR004676504', 'NS00072488', 'SW219669-1', 'D08955', 'MK-0822;MK 0822;MK0822', 'J-690332', 'Q2014070', ""N-(1-Cyanocyclopropyl)-4-fluoro-N2-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)biphenyl-4-yl]ethyl}-L-leucinamide"", ""N1-(1-cyanocyclopropyl)-4-fluoro-N2-{(1S)-2,2,2-trifluoro-1-[4'-(methyl sulfonyl)-1,1'-biphenyl-4-yl]ethyl}-L-leucinamide"", ""N1-(1-cyanocyclopropyl)-4-fluoro-N2-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)-1,1'-biphenyl-4-yl]ethyl}-L-leucinamide"", ""Pentanamide, N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)-, (2S)-"", 'Odanacatib', 'Odanacatib', '603139-19-1']"	525.170926	4.086540000000003	both	mcebio	pluskal_mce_1D1_H18_id
VIBJAHJNWHZSJP-UHFFFAOYSA-N	VIBJAHJNWHZSJP	CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1	CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1	hVEGF-IN-1	['hVEGF-IN-1', '1637443-98-1', 'N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide', 'N-(2-(4-((4-(2-(diethylamino)ethoxy)phenyl)amino)quinazolin-2-yl)phenyl)-3-(4-methylpiperazin-1-yl)propanamide', 'N-{2-[4-({4-[2-(diethylamino)ethoxy]phenyl}amino)quinazolin-2-yl]phenyl}-3-(4-methylpiperazin-1-yl)propanamide', 'CHEMBL4082658', 'BCP32794', 'AKOS037515563', 'CS-7769', 'MS-30434', 'HY-101931', 'N16994', 'B0084-267747', 'hVEGF-IN-1', 'hVEGF-IN-1', '1637443-98-1']	581.347824	2.9243200000000025	both	mcebio	pluskal_mce_1D1_H18_id
NVRXTLZYXZNATH-UHFFFAOYSA-N	NVRXTLZYXZNATH	Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1	Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1	PP121	['PP121', '1092788-83-4', '1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'PP-121', 'PP 121', '1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine', 'CHEMBL1081312', 'CHEBI:50915', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-', '5B9VB06146', '1-Cyclopentyl-3-(1H-pyrrolo(2,3-b)pyridin-5-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine', '1-cyclopentyl-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}pyrazolo[3,4-d]pyrimidin-4-amine', '1H-Pyrazolo(3,4-d)pyrimidin-4-amine, 1-cyclopentyl-3-(1H-pyrrolo(2,3-b)pyridin-5-yl)-', 'C17H17N7', 'KS1', 'Kinome_2001', 'MLS006010957', 'GTPL8013', 'SCHEMBL12265009', 'UNII-5B9VB06146', 'DTXSID00648002', 'HMS3656D05', 'BCP02256', 'EX-A2139', 'BDBM50313645', 's2622', 'AKOS024457855', 'CCG-267692', 'CS-0087', 'DB08052', 'SB16563', 'NCGC00346619-01', 'NCGC00346619-07', 'AC-28461', 'AS-55839', 'HY-10372', 'PP121, >=98% (HPLC)', 'SMR004702761', 'NS00071615', 'SW218262-2', 'A25460', 'J-504558', 'Q27088428', 'FT-0760470', '1-Cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-aminePP 121', 'PP121', 'PP121', '1092788-83-4']	319.154544	1.4494299999999998	positive	mcebio	pluskal_mce_1D1_H18_id
QLHHRYZMBGPBJG-UHFFFAOYSA-N	QLHHRYZMBGPBJG	CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1	CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1	1144068-46-1	"['1144068-46-1', 'WYE-125132', 'WYE-132', 'WYE125132', ""N-[4-[1-(1,4-Dioxaspiro[4.5]dec-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-N'-methylurea"", 'WYE 125132', 'CHEMBL601661', 'WYE-125132 (WYE-132)', '1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-methylurea', '1-[4-(1-{1,4-dioxaspiro[4.5]decan-8-yl}-4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-3-methylurea', '1-[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea', ""N-[4-[1-(1,4-Dioxaspiro[4.5]dec-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]-oct-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-N'-methylurea"", ""Urea, N-[4-[1-(1,4-dioxaspiro[4.5]dec-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-N'-methyl-"", 'SCHEMBL54355', 'MLS006011010', 'CHEBI:91364', 'DTXSID70649521', 'HMS3265K19', 'HMS3265K20', 'HMS3265L19', 'HMS3265L20', 'HMS3656J09', 'BCP02227', 'EX-A2183', 'BDBM50306633', 's2661', 'AKOS025405223', 'CCG-269851', 'CS-0066', 'SB19261', 'NCGC00346635-01', 'NCGC00346635-10', 'AC-31521', 'HY-10044', 'MS-29638', 'SMR004702808', 'Urea, N-[4-[1-(1,4-dioxaspiro[4.5]dec-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-1H-pyrazolo[3,4-d]', 'WYE-132; WYE-125132', 'DB-353957', 'SW219487-1', 'A25638', 'J-003090', 'J-523341', 'BRD-A45498368-001-02-2', 'Q27163233', '1-[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-pyrazolo[3,4-d]pyrimidinyl]phenyl]-3-methylurea', 'WYE132', 'WYE-125132  - WYE-132', '1144068-46-1', 'WYE-132', '1144068-46-1']"	519.259403	1.90074	both	mcebio	pluskal_mce_1D1_H19_id
SDMBRCRVFFHJKR-UHFFFAOYSA-N	SDMBRCRVFFHJKR	CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O	CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O	Gemcabene	"['Gemcabene', '183293-82-5', 'Gemcabene [INN]', 'PD-72953', 'B96UX1DDKS', ""6,6'-Oxybis(2,2-dimethylhexanoic acid)"", ""Hexanoic acid, 6,6'-oxybis[2,2-dimethyl-"", 'UNII-B96UX1DDKS', '6-(5-Carboxy-5-methyl-hexyloxy)-2,2-dimethyl-hexanoic acid', 'PD 72953', ""6,6'-Oxybis(2,2-dimethylhexanoic) acid"", 'SCHEMBL761631', '6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid', 'CHEMBL2110686', 'DTXSID60171407', 'SDMBRCRVFFHJKR-UHFFFAOYSA-N', 'BCP34011', 'AKOS040733245', 'DB05123', 'PD72953', 'AC-35730', 'MS-24364', 'HY-109567', 'CS-0031888', 'FT-0743032', 'NS00068768', ""2,2,2',2'-Tetramethyl-6,6'-oxydihexanoic acid"", ""HEXANOIC ACID, 6,6'-OXYBIS 2,2-DIMETHYL-"", 'Q27095571', 'PD72953; PD 72953; PD-72953', '6-(5-carboxy-5-methylhexoxy)-2,2-dimethyl-hexanoic acid', 'DA-36793', '209789-08-2', 'Gemcabene (calcium)', 'Gemcabene calcium', ""Calcium 6,6'-oxybis(2,2-dimethylhexanoate)"", 'Z9AM8GST2F', 'Gemcabene calcium [USAN]', 'CI-1027', '209789-08-2 (calcium)', 'PD-0072953', 'Gemcabene calcium (USAN)', ""Hexanoic acid, 6,6'-oxybis(2,2-dimethyl-, calcium salt (1:1)"", 'PD-72953 calcium', 'UNII-Z9AM8GST2F', 'SCHEMBL528317', 'CHEMBL2105057', 'DTXSID00175181', 'HY-109567A', 'CS-0087709', ""Calcium  6,6'-oxybis(2,2-dimethylhexanoate)"", 'D04309', 'PD-072953-0038', 'Q27295185', 'calcium;6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate', ""Hexanoic acid, 6,6'-oxybis(2,2-dimethyl-, calcium salt (1:1))"", 'PD-72953 (calcium)', 'Gemcabene', 'Gemcabene (calcium)', '209789-08-2']"	302.209324	3.5652000000000017	missing	mcebio	pluskal_mce_1D1_H19_id
LDPDVNYCIOHPGF-UHFFFAOYSA-N	LDPDVNYCIOHPGF	CC(=O)Nc1ccccc1-c1c2[nH]c3ccccc3c2ccc1	CC(=O)Nc1ccccc1-c1c2[nH]c3ccccc3c2ccc1	GeA-69	['GeA-69', '2143475-98-1', 'N-(2-(9H-Carbazol-1-yl)phenyl)acetamide', 'N-[2-(9H-Carbazol-1-yl)phenyl]acetamide', 'CHEMBL4226393', 'GeA69; GeA 69', 'BCP31007', 'BDBM50461016', 'AKOS037515677', 'BS-16620', 'HY-108708', 'CS-0030139', 'S0732', 'D81049', 'GeA-69', 'GeA-69', '2143475-98-1']	300.126263	3.3290300000000013	both	mcebio	pluskal_mce_1D1_H19_id
HQWTUOLCGKIECB-XZWHSSHBSA-N	HQWTUOLCGKIECB	O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12	O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12	ICG-001	['ICG-001', '847591-62-2', '780757-88-2', 'ICG 001', 'ICG001', '(6S,9aS)-6-(4-hydroxybenzyl)-N-benzyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-hexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide', 'CHEMBL2312139', '(6S,9aS)-N-benzyl-6-(4-hydroxybenzyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxooctahydro-1H-pyrazino[1,2-a]pyrimidine-1-carboxamide', '(S,S)-ICG 001', '(6S,9AS)-HEXAHYDRO-6-[(4-HYDROXYPHENYL)METHYL]-8-(1-NAPHTHALENYLMETHYL)-4,7-DIOXO-N-(PHENYLMETHYL)-2H-PYRAZINO[1,2-A]PYRIMIDINE-1(6H)-CARBOXAMIDE', '(6S,9AS)-N-BENZYL-6-(4-HYDROXYBENZYL)-8-(NAPHTHALEN-1-YLMETHYL)-4,7-DIOXOHEXAHYDRO-2H-PYRAZINO[1,2-A]PYRIMIDINE-1(6H)-CARBOXAMIDE', '(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide', '780757-88-2 (ICG001)', 'C33H32N4O4', '(5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide', '(6S,9aS)-6-(4-Hydroxybenzyl)-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydropyrazino[1,2-a]pyrimidine-1-carboxylic acid N-benzylamide', 'PRI 724', 'PRI-724 isomer', 'MLS006011197', 'SCHEMBL178745', 'CHEBI:95032', '(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxo-octahydro-1H-pyrazino[1,2-a]pyrimidine-1-carboxamide', 'EX-A1745', 'XIB59162', 'BDBM50468575', 'HB0331', 'MFCD12196918', 'NSC756641', 's2662', 's8262', 'AKOS015966600', 'BCP9000771', 'CCG-269997', 'CCG-269998', 'CS-0273', 'NSC-756641', 'NCGC00263116-01', '2H-PYRAZINO[1,2-A]PYRIMIDINE-1(6H)-CARBOXAMIDE,HEXAHYDRO-6-[(4-HYDROXYPHENYL)METHYL]-8-(1-NAPHTHALENYLMETHYL)-4,7-DIOXO-N-(PHENYLMETHYL)-,(6R,9AR)-REL-', 'AC-32988', 'AS-16543', 'HY-14428', 'SMR004702966', 'J-501699', 'J-501702', 'BRD-K73261812-001-01-1', 'Q27166797', '(6R,9aR)-rel-Hexahydro-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-2H-pyrazino[1,2-a]pyrimidine- 1(6H)-carboxamide', '(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide', '(6S,9as)-hexahydro-6-((4-hydroxyphenyl)methyl)-8-(1-naphthalenylmethyl)-4,7-dioxo-n-(phenylmethyl)-2h-pyrazino(1,2-a)pyrimidine-1(6h )-carboxamide', '(6S,9aS)-N-benzyl-6-(4-hydroxybenzyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxooctahydro-1H-pyrimido[1,2-a]pyrazine-1-carboxamide', '(6s,9as)-n-benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-di Oxohexahydro-2h-pyrazino[1,2-a]pyrimidine-1(6h)-carboxamide', 'ICG-001', 'ICG-001', '780757-88-2']	548.242356	3.2141400000000013	both	mcebio	pluskal_mce_1D1_H19_id
XPEHHUISIBFLHX-QFWMXSHPSA-N	XPEHHUISIBFLHX	CC(O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1	C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1	Nesolicaftor	['Nesolicaftor', 'PTI-428', '1953130-87-4', 'Nesolicitor', 'Nesolicaftor [USAN]', 'T2U4ZA62U4', 'N-[3-[5-[(1R)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide', 'Nesolicaftor (USAN)', '5-Isoxazolecarboxamide, N-(trans-3-(5-((1R)-1-hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenyl-', 'N-(trans-3-(5-((1R)-1-Hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenyl-5-isoxazolecarboxamide', 'N-(trans-3-(5-((R)-1-Hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenylisoxazole-5-carboxamide', 'NESOLICAFTOR [INN]', 'UNII-T2U4ZA62U4', 'NESOLICAFTOR [WHO-DD]', 'CHEMBL4297479', 'SCHEMBL17874059', 'SCHEMBL17874060', 'SCHEMBL17883798', 'SCHEMBL17883826', 'GLXC-25543', 'PTI-428(PTI428)', 'EX-A3723', 's6911', 'WHO 11277', 'AKOS040742519', 'DB15239', 'MS-25521', 'HY-111680', 'CS-0090368', 'D11682', 'D87157', 'N-(trans-3-[5-[(1R)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]cyclobutyl)-3-phenyl-1,2-oxazole-5-carboxamide', 'Nesolicaftor', 'PTI-428', '1953130-87-4']	354.132805	1.90975	both	mcebio	pluskal_mce_1D1_H19_id
CITWCLNVRIKQAF-UHFFFAOYSA-N	CITWCLNVRIKQAF	N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N	N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N	Capadenoson	['Capadenoson', '544417-40-5', 'BAY 68-4986', 'Capadenoson [INN]', 'BAY-68-4986', 'O519NVW73R', 'CHEMBL3235279', '2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile', '2-amino-6-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile', '2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitril', 'UNII-O519NVW73R', '2-AMINO-6-(((2-(4-CHLOROPHENYL)-1,3-THIAZOL-4-YL)METHYL)SULFANYL)-4-(4-(2-HYDROXYETHOXY)PHENYL)PYRIDINE-3,5-DICARBONITRILE', '2-amino-6-({(2-(4-chlorophenyl)-1,3-thiazol-4-yl)methyl}sulfanyl)-4-(4-(2-hydroxyethoxy)phenyl)pyridine-3,5-dicarbonitrile', 'CAPADENOSON [WHO-DD]', 'SCHEMBL174016', 'Capadenoson;BAY 68-4986', 'GTPL11221', 'DTXSID50969597', 'EX-A848', 'CITWCLNVRIKQAF-UHFFFAOYSA-N', 'BCP16060', 'BAY684986', 'BDBM50003646', 'MFCD09954113', 'AKOS030632784', 'BAY-684986', 'CS-1228', 'AC-35269', 'AS-35054', 'BC176871', 'HY-14917', 'FT-0700327', 'BAY 68-4986BAY 68-4986', 'A913734', 'J-690318', 'Q27285331', '2-Amino-6-(((2-(4-chlorophenyl)thiazol-4-yl)methyl)thio)-4-(4-(2-hydroxyethoxy)phenyl)pyridine-3,5-dicarbonitrile', '2-Amino-6-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulphanyl)-4-[4-(2-hydroxyethoxy)phenyl]-3,5-pyridinedicarbonitrile', '2-Amino-6-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulphanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile', '2-amino-6-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}thio)-4-[4-(2-hydroxy-ethoxy)phenyl]pyridine-3,5-dicarbonitrile', '2-amino-6-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}thio)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile', '2-amino-6-[[[2-(4-chlorophenyl)-4-thiazolyl]methyl]thio]-4-[4-(2-hydroxyethoxy)phenyl]-3,5-Pyridinedicarbonitrile', 'DB-071852', 'A14159', 'Capadenoson', 'Capadenoson', '544417-40-5']	519.059044	3.639260000000002	negative	mcebio	pluskal_mce_1D1_H19_id
ACWOMSOYIIVIRV-UHFFFAOYSA-N	ACWOMSOYIIVIRV	CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3)nc21	CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3)nc21	JWG-071	['JWG-071', '2250323-50-1', '11-(sec-Butyl)-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', '11-butan-2-yl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one', 'JWG071; JWG 071', 'BCP31627', 'EX-A3810', 'AKOS040741320', 'CS-8155', 'AC-36872', 'MS-30717', 'HY-108886', 'G17296', '2-(butan-2-yl)-5-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-9-methyl-2,4,6,9-tetraazatricyclo[9.4.0.0(3),]pentadeca-1(15),3,5,7,11,13-hexaen-10-one', '2-(butan-2-yl)-5-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-9-methyl-2,4,6,9-tetraazatricyclo[9.4.0.0,pentadeca-1(15),3,5,7,11,13-hexaen-10-one', 'JWG-071', 'JWG-071', '2250323-50-1']	612.353637	2.132520000000002	positive	mcebio	pluskal_mce_1D1_H19_id
BPHPWPNHNGXNPR-UHFFFAOYSA-N	BPHPWPNHNGXNPR	Cc1noc(CSc2ccccc2C(=O)NCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2)c1	Cc1noc(CSc2ccccc2C(=O)NCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2)c1	1110873-99-8	['1110873-99-8', 'RU-301', '2-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)benzamide', '2-(((3-Methylisoxazol-5-yl)methyl)thio)-n-(2-((2-nitro-4-(trifluoromethyl)phenyl)amino)ethyl)benzamide', '2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide', 'SCHEMBL19745435', 'BPHPWPNHNGXNPR-UHFFFAOYSA-N', 'EX-A4576', 'NSC785556', 'AKOS040759135', 'NSC-785556', 'AC-36545', 'MS-28936', 'HY-119039', 'CS-0066591', 'EN300-251864', 'G13769', 'Z238791774', '1110873-99-8', 'RU-301', '1110873-99-8']	480.107911	3.956150000000002	both	mcebio	pluskal_mce_1D1_H19_id
RAHBGWKEPAQNFF-UHFFFAOYSA-N	RAHBGWKEPAQNFF	CC1(C)CNc2c1ccc(NC(=O)c1c(NCc3ccncc3)nccc1)c2	CC1(C)CNc2c1ccc(NC(=O)c1c(NCc3ccncc3)nccc1)c2	Motesanib	['Motesanib', '453562-69-1', 'AMG 706', 'AMG-706', 'N-(3,3-dimethylindolin-6-yl)-2-(pyridin-4-ylmethylamino)nicotinamide', 'AMG706', 'N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide', 'Motesanib [USAN]', 'N-(2,3-Dihydro-3,3-dimethyl-1H-indol-6-yl)-2-[(4-pyridinylmethyl)amino]-3-pyridinecarboxamide', 'U1JK633AYI', 'CHEBI:51098', 'Motesanib (USAN)', '453562-69-1 (free base)', 'N-(3,3-dimethylindolin-6-yl)-2-((pyridin-4-ylmethyl)amino)nicotinamide', 'N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-((4-pyridinylmethyl)amino)-3-pyridinecarboxamide', 'N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide', 'N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4- ylmethyl)amino]pyridine-3-carboxamide', '3-Pyridinecarboxamide, N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-((4-pyridinylmethyl)amino)-', 'Motesanib [USAN:INN]', 'UNII-U1JK633AYI', 'N-(3,3-Dimethyl-2,3-dihydro-1H-indol-6-yl)-2-((pyridin-4-ylmethyl)amino)pyridine-3-carboxamide', 'AMG706/ Motesanib', 'MOTESANIB [INN]', 'MOTESANIB [MI]', 'Motesanib (AMG-706)', 'MOTESANIB [MART.]', 'MOTESANIB [WHO-DD]', 'SCHEMBL187470', 'CHEMBL572881', 'GTPL5660', 'BDBM24773', 'DTXSID10196488', 'EX-A487', 'cid_11667893', 'BCPP000407', 'HMS3244A09', 'HMS3244A10', 'HMS3244B09', 'HMS3265G19', 'HMS3265G20', 'HMS3265H19', 'HMS3265H20', 'BCP01982', 'MFCD10567689', 'NSC760843', 'NSC800801', 's5793', 'AKOS005146333', 'BCP9000289', 'DB05575', 'EX-8571', 'NSC-760843', 'NSC-800801', 'SB14621', 'NCGC00263205-01', 'NCGC00263205-06', 'AC-32664', 'AS-16212', 'HY-10228', 'FT-0706483', 'NS00071589', 'PA-11667893', 'A19395', 'D06678', 'J-522983', 'Q6917202', 'BRD-K99616396-316-01-2', 'N-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)nicotinamide', 'N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)-3-pyridinecarboxamide', 'N-(3,3-DIMETHYL-2,3-DIHYDRO-1H-INDOL-6-YL)-2-((PYRIDIN-4-YLMETHYL)AMINO)NICOTINAMIDE', 'AMG 706; AMG-706', '857876-30-3', 'Motesanib (Diphosphate)', 'Motesanib diphosphate', 'Motesanib Diphosphate (AMG-706)', 'Motesanib diphosphate [USAN]', 'Motesanib phosphate', 'AMG 706 (Diphosphate)', 'AMG 706;', 'T6Q3060U91', 'Motesanib phosphate (JAN)', 'Motesanib diphosphate (USAN)', 'N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;phosphoric acid', 'MOTESANIB PHOSPHATE [JAN]', '3-Pyridinecarboxamide, N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-((4-pyridinylmethyl)amino)-, phosphate (1:2)', 'UNII-T6Q3060U91', 'CHEMBL2107357', 'DTXSID30235080', 'HMS3654K07', 'MOTESANIB DIPHOSPHATE [MI]', 'MFCD12407403', 's1032', 'MOTESANIB DIPHOSPHATE [MART.]', 'AKOS026750408', 'MOTESANIB DIPHOSPHATE [WHO-DD]', 'CCG-264783', 'CS-0193', 'SB16584', 'AC-32064', 'AS-17019', 'HY-10229', 'N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide,phosphoric acid', 'FT-0672543', 'SW218300-2', 'EC-000.2343', 'D08947', 'A841448', 'J-522729', 'Q27289746', 'N-(3,3-Dimethylindolin-6-yl)-2-((pyridin-4-ylmethyl)amino)nicotinamide diphosphate', 'N-(3,3-dimethylindolin-6-yl)-2-(pyridin-4-ylmethylamino)nicotinamide bis(phosphate)', 'N-(3,3-Dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide diphosphate', 'N-(3,3-DIMETHYL-2,3-DIHYDRO-1H-INDOL-6-YL)-2-((PYRIDIN-4-YLMETHYL)AMINO)NICOTINAMIDE BIS(PHOSPHATE)', 'N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-((pyridin-4-ylmethyl)amino)pyridine-3-carboxamide phosphate (1:2)', 'N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4- ylmethyl)amino]pyridine-3-carboxamide diphosphate;Motesanib Diphosphate', 'Motesanib', 'Motesanib (Diphosphate)', '857876-30-3']	373.19026	2.7381400000000005	both	mcebio	pluskal_mce_1D1_H19_id
BXIGJZDQFDFASM-UHFFFAOYSA-N	BXIGJZDQFDFASM	Cc1c(Oc2nnc(Cl)cc2OC(=O)N2CCOCC2)c(C2CC2)ccc1	Cc1c(Oc2nnc(Cl)cc2OC(=O)N2CCOCC2)c(C2CC2)ccc1	Cyclopyrimorate	['Cyclopyrimorate', '499231-24-2', 'Cyclopyrimorate [ISO]', 'SW-065', '0SVL4HSS2F', '6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)-4-pyridazinyl 4-morpholinecarboxylate', '6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl morpholine-4-carboxylate', 'H-965', '[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] morpholine-4-carboxylate', '6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-4-pyridazinyl morpholine-4-carboxylate', '4-MORPHOLINECARBOXYLIC ACID, 6-CHLORO-3-(2-CYCLOPROPYL-6-METHYLPHENOXY)-4-PYRIDAZINYL ESTER', 'UNII-0SVL4HSS2F', 'CYRA', 'SCHEMBL2044508', 'DTXSID40198157', 'BXIGJZDQFDFASM-UHFFFAOYSA-N', 'CHEBI:142780', 'MFCD32689439', 'AKOS040741585', 'MS-26490', 'SY319376', 'HY-119989', 'CS-0078873', 'F86768', 'EN300-26678538', 'Q27237209', 'Z4423332298', '1236401-29-8', '4-Morpholinecarboxylic acid, 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-4-pyridazinyl ester; SW 065', 'Cyclopyrimorate', 'Cyclopyrimorate', '499231-24-2']	389.114234	2.44247	positive	mcebio	pluskal_mce_1D1_H19_id
SNFYYXUGUBUECJ-UHFFFAOYSA-N	SNFYYXUGUBUECJ	CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1	CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1	Talarozole	['Talarozole', '201410-53-9', 'Rambazole', 'R115866', 'R-115866', 'N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl)phenyl)benzo[d]thiazol-2-amine', '201410-66-4', '(+)-Talarozole', 'XKD9N5CJ6W', 'N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine', 'CHEMBL459505', '2-Benzothiazolamine, N-[4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl]-', '(+)-N-[4-[2-Ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl]-2-benzothiazolamine', 'Rambazole (TN)', 'Talarozole [USAN]', 'Talarozole (USAN/INN)', 'Talarozole [USAN:INN]', 'UNII-XKD9N5CJ6W', '2-Benzothiazolamine, N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl)phenyl)-', 'N-(4-((1RS)-2-Ethyl-1-(1H-1,2,4-triazol-1-yl)butyl)phenyl)benzothiazol-2-amine', 'N-[4-[(1RS)-2-Ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl]benzothiazol-2-amine', 'N-{4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine', 'R 115866', 'N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl)phenyl)-2-benzothiazolamine', 'TALAROZOLE [INN]', 'TALAROZOLE [WHO-DD]', 'SCHEMBL721201', 'SCHEMBL21020998', 'GTPL11381', 'DTXSID70942185', 'CHEBI:102167', 'SNFYYXUGUBUECJ-UHFFFAOYSA-N', 'BCP21218', 'BCP28256', 'BIA41053', 'BDBM50253810', 'AKOS005067289', 'CS-1343', 'DB13083', 'NCGC00378894-01', 'NCGC00378894-02', 'HY-14531', 'WS-02133', 'D09385', 'D85497', 'A926099', 'Q15410180', 'Rambazole; R115866; R-115866; R 115866', 'Z2037280125', 'Talarozole R enantiomer;R115866;R 115866;R-115866', '(+/-)-N-[4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl]-2-benzothiazol-amine', '(+/-)-N-[4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl]-2-benzothiazolamine', 'N-{4-[2-Ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothi azol-2-amine', 'N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine', 'Talarozole (R enantiomer)', 'R115866;R-115866;R 115866', 'Talarozole', 'Talarozole', '201410-53-9']	377.167417	4.412650000000003	both	mcebio	pluskal_mce_1D1_H20_id
MUVPBAIVOHJDOC-VBKFSLOCSA-N	MUVPBAIVOHJDOC	CC(O)=C(C#N)C(=O)Nc1ccc(-c2ccccc2)cc1	C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1	hDHODH-IN-1	"['hDHODH-IN-1', '1173715-42-8', '(2z)-N-Biphenyl-4-Yl-2-Cyano-3-Hydroxybut-2-Enamide', '(Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide', 'CHEMBL519160', 'SCHEMBL21067830', 'EX-A7556', 'DB07443', 'MS-23948', 'HY-135658', 'CS-0113706', 'NS00073235', 'Q27096662', '(2z)-N-(biphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide', ""N-([1,1'-Biphenyl]-4-yl)-2-cyano-3-hydroxybut-2-enamide"", 'hDHODH-IN-1', 'hDHODH-IN-1', '1173715-42-8']"	278.105528	2.887050000000001	negative	mcebio	pluskal_mce_1D1_H20_id
QIIVJLHCZUTGSD-CUBQBAPOSA-N	QIIVJLHCZUTGSD	O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1	O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1	1234703-40-2	['1234703-40-2', 'LY2608204', 'LY-2608204', 'Globalagliatin', 'UNII-5A0L003HEY', '5A0L003HEY', 'LY 2608204', '(1R,2S)-2-Cyclohexyl-1-(4-(cyclopropylsulfonyl)phenyl)-N-(5-((2-(1-pyrrolidinyl)ethyl)thio)-2-thiazolyl)cyclopropanecarboxamide', '(1R,2S)-2-Cyclohexyl-1-(4-cyclopropylsulfonylphenyl)-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide', 'SY-004', '(1R,2S)-2-cyclohexyl-1-[4-(cyclopropanesulfonyl)phenyl]-N-(5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-thiazol-2-yl)cyclopropane-1-carboxamide', 'Cyclopropanecarboxamide, 2-cyclohexyl-1-[4-(cyclopropylsulfonyl)phenyl]-N-[5-[[2-(1-pyrrolidinyl)ethyl]thio]-2-thiazolyl]-, (1R,2S)-', 'C28H37N3O3S3', 'QIIVJLHCZUTGSD-CUBQBAPOSA-N', 'SCHEMBL1344892', 'GLOBALAGLIATIN [WHO-DD]', 'CHEMBL4297399', 'EX-A158', 'MFCD21609257', 's2155', 'AKOS027314130', 'BCP9000874', 'CCG-270044', 'CS-1281', 'DB12284', 'AC-35321', 'AS-75181', 'HY-13529', 'NS00072936', 'J-690089', 'BRD-K12068470-001-04-1', 'Q27261730', '(1r,2s)-2-cyclohexyl-1-(4-cyclopropanesulfonyl-phenyl)-cyclopropanecarboxylic acid [5-(2-pyrrolidin-1-yl-ethylsulfanyl)-thiazol-2-yl]-amide', '1234703-40-2', 'Globalagliatin', '1234703-40-2']	559.199705	5.092460000000005	both	mcebio	pluskal_mce_1D1_H20_id
NOQGZXFMHARMLW-UHFFFAOYSA-N	NOQGZXFMHARMLW	CN(C)NC(=O)CCC(=O)O	CN(C)NC(=O)CCC(=O)O	Daminozide	"['Daminozide', '1596-84-5', 'Aminozide', 'ALAR', 'Succinic acid 2,2-dimethylhydrazide', 'Kylar', 'DMASA', 'N-(Dimethylamino)succinamic acid', 'Dimas', 'SADH', 'B-Nine', 'DYaK', 'Butanedioic acid, mono(2,2-dimethylhydrazide)', 'Alar 85', '4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid', 'Dimethylaminosuccinamic acid', 'B 995', ""Succinic N',N'-dimethylhydrazide"", 'Succinic acid, mono(2,2-dimethylhydrazide)', 'Butanedioic acid mono(2,2-dimethylhydrazide)', ""3-(N',N'-dimethylhydrazinecarbonyl)propanoic acid"", 'SUCCINIC ACID, 2,2-DIMETHYLHYDRAZIDE', 'F6KF33M5UB', 'CHEBI:4312', 'CHEMBL2164243', 'DTXSID9020370', 'C6H12N2O3', 'Butanedioic acid, 1-(2,2-dimethylhydrazide)', '4-(2,2-Dimethylhydrazino)-4-oxobutanoic acid', 'DTXCID70370', 'Caswell No. 808', 'Daminozide [ISO]', 'CCRIS 191', 'CAS-1596-84-5', 'Daminozide [ANSI:BSI:ISO]', 'Succinic 1,1-dimethyl hydrazide', 'HSDB 1769', 'NCI-C03827', 'Succinic acid N,N-dimethylhydrazide', 'EINECS 216-485-9', 'UNII-F6KF33M5UB', 'EPA Pesticide Chemical Code 035101', 'BRN 1863230', 'Aminozid', 'N-Dimethylamino-succinamidsaeure [German]', 'Dazide', 'N-Dimethylamino-beta-carbamylpropionic acid', 'AI3-50727', 'N-Dimethylamino-succinamidsaeure', 'Bernsteinsaeure-2,2-dimethylhydrazid [German]', '2,2-Dimethylhydrazid kyseliny jantarove [Czech]', 'Bernsteinsaeure-2,2-dimethylhydrazid', '2,2-Dimethylhydrazid kyseliny jantarove', 'DAMINOZIDE [MI]', '1-(2,2-Dimethylhydrazide)butanedioic acid', 'DAMINOZIDE [HSDB]', '4-(2,2-dimethylhydrazino)-4-oxo-butanoic acid', 'SCHEMBL50347', 'MLS006012018', 'GTPL7025', 'HMS3426I11', 'STR04971', 'Succinic acid-2,2-dimethylhydrazide', 'Tox21_202199', 'Tox21_300919', 'BDBM50395076', 'CCG-55990', 'HB1404', 'MFCD00002787', 's4800', 'Succinic Acid, N,N-dimethylhydrazide', 'AKOS005208038', 'CS-1288', 'NCGC00091281-01', 'NCGC00091281-02', 'NCGC00091281-03', 'NCGC00091281-04', 'NCGC00091281-05', 'NCGC00091281-07', 'NCGC00254822-01', 'NCGC00259748-01', 'HY-13643', 'SMR000777919', 'Succinic acid, mono-2,2-dimethylhydrazine', '2,2-DIMETHYLHYDRAZINE SUCCINIC ACID', 'Succinic acid mono-(2,2-dimethylhydrazide)', '1-(2,2-Dimethylhydrazide)butanedioi c acid', 'B-995', 'D4015', 'NS00009842', 'Daminozide, PESTANAL(R), analytical standard', 'butanedioic acid, mono (2,2-dimethylhydrazide)', 'H10499', 'EN300-4290280', '4-(2,2-Dimethylhydrazino)-4-oxobutanoic acid #', 'Q424372', 'SR-01000644985-1', 'W-107985', 'Z1255457389', 'Daminozide (B9)', 'FT-0629276', 'Daminozide', 'Daminozide', '1596-84-5']"	160.084792	-0.556	positive	mcebio	pluskal_mce_1D1_H20_id
QLAHQHTYCQKQLI-VIFPVBQESA-N	QLAHQHTYCQKQLI	COC(=O)C(CS)NC(=O)c1ccc(Br)cc1	COC(=O)[C@H](CS)NC(=O)c1ccc(Br)cc1	Cysteine thiol probe	['Cysteine thiol probe', '1947408-74-3', 'methyl (2R)-2-[(4-bromobenzoyl)amino]-3-sulfanylpropanoate', 'Methyl (4-bromobenzoyl)-L-cysteinate', 'AKOS040759419', 'MS-24690', 'HY-135235', 'CS-0110122', 'Chemoselective thiol probe for detection of electrophilic metabolites', 'Cysteine thiol probe', 'Cysteine thiol probe', '1947408-74-3']	316.972126	1.5955899999999998	missing	mcebio	pluskal_mce_1D1_H20_id
IUOMATKBBPCLFR-GRYCIOLGSA-N	IUOMATKBBPCLFR	O=C(NC1=CC(=O)C2OC2C1O)c1ccccc1O	O=C(NC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O)c1ccccc1O	(+)-DHMEQ	['(+)-DHMEQ', '287194-41-6', '((addition))-DHMEQ', '2-HYDROXY-N-[(1R,2R,6R)-2-HYDROXY-5-OXO-7-OXABICYCLO[4.1.0]HEPT-3-EN-3-YL]BENZAMIDE', '(1R,2R,6R)-Dehydroxymethylepoxyquinomicin', '(1R,2R,6R)-DHMEQ', 'SCHEMBL14491796', 'HY-14645A', 'AKOS032945040', 'CS-5817', 'MS-23677', 'F85425', '(1R,2R,6R)-Dehydroxymethylepoxyquinomicin;(1R,2R,6R)-DHMEQ', '(1R,2R,6R)-Dehydroxymethylepoxyquinomicin; (1R,2R,6R)-DHMEQ', '(+)-DHMEQ', '(+)-DHMEQ', '287194-41-6']	261.063722	-0.8002200000000004	negative	mcebio	pluskal_mce_1D1_H20_id
ZVYVPGLRVWUPMP-FYSMJZIKSA-N	ZVYVPGLRVWUPMP	CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N	CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CC[C@@H]1N	Exatecan	"['Exatecan', '171335-80-1', 'Exatecan [INN]', 'DX-8951', 'DX-8951f', 'OC71PP0F89', ""(1S,9S)-1-Amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10H,13H-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione"", 'Dx 8951', 'C24H22FN3O4', 'UNII-OC71PP0F89', 'exatecan-mesylate', ""(1s,9s)-1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10h,13h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione"", 'EXATECAN [MI]', 'EXATECAN [WHO-DD]', 'SCHEMBL2512959', 'CHEMBL1614650', 'DTXSID60169061', 'CHEBI:135709', 'EX-A2683', 'NSC829066', 'AKOS005146469', 'AT33978', 'BCP9000674', 'DB12185', 'NSC-829066', ""10H,13H-Benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S,9S)-"", ""10H,13H-Benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S-trans)-"", 'AC-32495', 'BP-27995', 'BP-27996', 'HY-13631', 'TS-07806', 'NS00069222', 'J-521361', 'Q5419343', '(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione', ""(1S,9S)-1-amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-2,3,12,15-tetrahydrobenzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13(1H,9H)-dione"", 'Exatecan mesylate', 'DB-064817', 'DX8951;DX 8951;DX-8951', '169869-90-3', 'Exatecan (mesylate)', 'Exatecan mesilate', 'Exatecan mesylate anhydrous', 'Y76278R9RJ', ""10H,13H-Benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S,9S)-, methanesulfonate (1:1)"", ""10H,13H-Benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S,9S)-, monomethanesulfonate (salt)"", ""10H,13H-Benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S-trans)-, monomethanesulfonate (salt)"", ""(1S,9S)-1-amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-2,3,12,15-tetrahydrobenzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13(1H,9H)-dione methanesulfonate"", 'DX8951f', 'UNII-Y76278R9RJ', 'DX8951fDX8951f', 'SCHEMBL4415776', 'DTXSID10168766', 'EXATECAN MESILATE [WHO-DD]', 'BCP02365', 'EX-A2579', 'HY-13631A', 'MFCD04113012', 'AKOS030526644', 'AT21796', 'AC-36156', 'WS-01934', 'DX8951f;DX 8951f;DX-8951f', 'EXATECAN METHANESULFONATE ANHYDROUS [MI]', 'A847203', 'A905704', 'Q27294336', '(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanesulfonic acid', ""(1S,9S)-1-Amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10H,13H-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione mesylate"", '10H,13H-BENZO[DE]PYRANO[3,4:6,7]INDOLIZINO[1,2-B]QUINOLINE-10,13-DIONE,1-AMINO-9-ETHYL-5-FLUORO-1,2,3,9,12,15-HEXAHYDRO-9-HYDROXY-4-METHYL-,(1S,9S)-,MONOMETHANESULFONATE(SALT)', 'Exatecan', 'Exatecan (mesylate)', '169869-90-3']"	435.159434	2.23631	positive	mcebio	pluskal_mce_1D1_H20_id
PIQCTGMSNWUMAF-UHFFFAOYSA-N	PIQCTGMSNWUMAF	CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1	Dovitinib	['Dovitinib', '405169-16-6', 'CHIR-258', 'TKI-258', '4-Amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one', 'Dovitinib [INN]', 'Chir 258', 'Dovitinib (TKI-258, CHIR-258)', 'TKI258', 'CHIR258', 'Dovitinib lactate', '804551-71-1', 'UNII-I35H55G906', 'TK-258', 'Dovitinib (TKI-258)', 'I35H55G906', 'TKI 258', 'CHEMBL522892', 'GFKI-258', 'CHEMBL4578973', 'MFCD10565680', '4-Amino-5-Fluoro-3-(6-(4-Methylpiperazin-1-yl)-1H-Benzo[D]Imidazol-2-yl)Quinolin-2(1H)-One', '4-amino-5-fluoro-3-(5-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)quinolin-2(1H)-one', '4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-quinolin-2-one', 'Dovitinib, Free Base', '38O', 'Kinome_1513', 'DOVITINIB [WHO-DD]', 'NVP-TKI258', '(3Z)-4-Amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1,3-dihydro-2H-benzimidazol-2-ylidene]-2(3H)-quinolinone', '1027263-12-2', 'MLS006009991', 'SCHEMBL172687', 'GTPL5962', 'SCHEMBL9975396', 'SCHEMBL20399550', 'SCHEMBL23876106', 'BDBM25118', 'CHEBI:91395', 'PIQCTGMSNWUMAF-UHFFFAOYSA-N', 'BCPP000286', 'BDBM153731', 'CHIR-258(Dovitinib,TKI258)', 'Dovitinib,TKI258, CHIR-258', 'DTXSID901025925', 'HMS3295E21', 'HMS3651E03', 'BCP01981', 'EX-A2051', 'CHIR-258, TKI258, Dovitinib', 'BDBM50507579', 'NSC759661', 'NSC800092', 'NSC807408', 's1018', 'Dovitinib; TKI-258; CHIR-258', 'AKOS005146311', 'AKOS015951093', 'BCP9000518', 'CCG-264778', 'CS-0120', 'DB05928', 'NSC-759661', 'NSC-800092', 'NSC-807408', 'PB13248', 'SB20297', 'NCGC00249685-01', 'NCGC00249685-02', 'NCGC00249685-11', '(3E)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-ylidene]quinolin-2-one', '(3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-ylidene]quinolin-2-one', '4-AMINO-5-FLUORO-3-[ 5- (4-METHYLPIPERAZIN-1-YL)-1H-BENZIMIDAZOL-2-YL]QUINOLIN-2(1H)-ONE', 'AC-32059', 'AS-19556', 'HY-50905', 'SMR004701066', 'FT-0667782', 'NS00069284', 'SW219787-1', 'A24080', 'C75053', 'TKI-258;CHIR-258;Unii-I35H55G906', '1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one', 'J-514396', 'BRD-K85402309-001-01-7', 'Q27077102', 'Q27163255', 'Q27453625', '4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-', '4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]quinolin-2 (1h)-one', '4-amino-5-fluoro-3-[6(4-methyl-1-piperazinyl)-1h-benzimidazol-2-yl]-2(1h)-quinolinone', '4-amino-5-fluoro-3-[6-(4-methyl-piperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one', '(3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazino)-1,3-dihydrobenzimidazol-2-ylidene]carbostyril', '4-AMINO-5-FLUORO-3-(6-(4-METHYLPIPERAZIN-1-YL)-1H-BENZIMIDAZOL-2-YL)QUINOLIN-2(1H)-ONE', '4-amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1,3-dihydrobenzimidazol-2-ylidene]-2-quinolinone', '4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-2,3-dihydroquinolin-2-one', '4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one', 'EC-000.2257', 'B2693-091881', '692737-80-7', 'Dovitinib (lactate)', 'Dovitinib (TKI258) Lactate', 'Dovitinib lactate anhydrous', '4-AMINO-5-FLUORO-3-(6-(4-METHYLPIPERAZIN-1-YL)-1H-BENZO-[D]IMIDAZOL-2-YL)QUINOLIN-2(1H)-ONE 2-HYDROXYPROPANOATE', '4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;2-hydroxypropanoic acid', 'B82T791274', 'Dovitinib lactate monohydrate', 'UNII-B82T791274', 'dovitinib DL-lactate', 'TKI-258 lactate', 'CHIR-258 lactate', 'Dovitinib lactate; TKI 258', 'SCHEMBL253137', 'BCP04112', 'BCP27905', 'EX-A4071', 'MFCD23103506', 's7765', 'AKOS015999848', 'CHIR-258 lactate;TKI-258 lactate', 'CCG-269569', 'CS-6230', 'SB20298', 'AC-36505', 'BS-17946', 'HY-10207', 'Q27274482', 'CHIR-258 lactate; TKI-258 lactate;TKI258; TKI 258;CHIR258;CHIR 258', '4-Amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one lactate', 'CHIR-258 lactate; TKI-258 lactate', 'Dovitinib', 'Dovitinib (lactate)', '692737-80-7']	392.176088	1.44631	positive	mcebio	pluskal_mce_1D1_H20_id
HXHAJRMTJXHJJZ-UHFFFAOYSA-N	HXHAJRMTJXHJJZ	NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F	NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F	252003-65-9	['252003-65-9', 'CP-547632', '3-((4-Bromo-2,6-difluorobenzyl)oxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide', 'CP 547632', 'CP-547,632', 'OSI-632', 'CHEMBL253969', 'Kinome_3755', 'W1B375O5M2', 'PAN90806', 'CP-632', 'PAN 90806', 'PAN-90806', '3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide', '4-Isothiazolecarboxamide, 3-((4-bromo-2,6-difluorophenyl)methoxy)-5-((((4-(1-pyrrolidinyl)butyl)amino)carbonyl)amino)-', '4-Isothiazolecarboxamide, 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[[[[4-(1-pyrrolidinyl)butyl]amino]carbonyl]amino]-', '3-[(4-BROMO-2,6-DIFLUOROBENZYL)OXY]-5-[3-[4-(PYRROLIDIN-1-YL)BUTYL]UREIDO]ISOTHIAZOLE-4-CARBOXAMIDE', '3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide', '3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-({[4-(pyrrolidin-1-yl)butyl]carbamoyl}amino)-1,2-thiazole-4-carboxamide', 'C20H24BrF2N5O3S', 'CP547632', 'UNII-W1B375O5M2', 'HXHAJRMTJXHJJZ-UHFFFAOYSA-N', '3-(4-Bromo-2,6-difluorobenzyloxy)-5-(3-(4-pyrrolidin-1-ylbutyl)ureido)isothiazole-4-carboxylic acid amide', 'SCHEMBL187261', 'GTPL7881', 'BDBM25115', 'DTXSID00179866', 'BCP22974', 'NSC800077', 'AKOS016008145', 'BCP9000545', 'DB12962', 'NSC-800077', 'NCGC00263100-01', 'NCGC00263100-02', 'NCGC00263100-04', '3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide', 'AC-25487', 'BFF', 'HY-13302', 'MS-29834', 'BCP0726000165', 'CP 547,632', 'CP-547632?', 'CS-0003189', 'NS00069383', 'CP547632, 24', 'A846827', 'J-515608', 'Q27076896', '3-(4-Bromo-2,6-difluoro-benzyloxy)-5-[3-(4-pyrrolidin-1-yl-butyl)-ureido]-isothiazole-4-carboxylic acid amide', '3-(4-Bromo-2,6-difluoro-benzyloxy)-5-[3-(4-pyrrolidin-1yl-butyl)-ureido]-isothiazole-4-carboxylic Acid Amide', '3-(4-bromo-2,6-difluorobenzyloxy)-5-[3-[4-(1-pyrrolidinyl)butyl]ureido]isothiazole-4-carboxamide', 'FT-0749856', '252003-71-7', 'CP-547632 (hydrochloride)', 'CP-547632 hydrochloride', 'UNII-OKR4BWW90F', 'OKR4BWW90F', '3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide;hydrochloride', '3-((4-Bromo-2,6-difluorobenzyl)oxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxylic acid amide hydrochloride (1:1)', '3-[(4-Bromo-2,6-difluorophenyl)methoxy]-5-[[[[4-(1-pyrrolidinyl)butyl]amino]carbonyl]amino]-4-Isothiazolecarboxamide hydrochloride, PF-01371182 hydrochloride', '4-Isothiazolecarboxamide, 3-((4-bromo-2,6-difluorophenyl)methoxy)-5-((((4-(1-pyrrolidinyl)butyl)amino)carbonyl)amino)-, hydrochloride (1:1)', 'SCHEMBL438781', 'CKA00371', 'HY-13302B', 'MS-30286', 'CS-0025143', 'CP-547632 hydrochloride, >=98% (HPLC)', '3-((4-Bromo-2,6-difluorobenzyl)oxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide hydrochloride', '3-((4-Bromo-2,6-difluorobenzyl)oxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamidehydrochloride', '252003-65-9', 'CP-547632 (hydrochloride)', '252003-71-7']	531.075129	2.906760000000002	positive	mcebio	pluskal_mce_1D1_H20_id
CSYFFQVEQXEIAB-UHFFFAOYSA-N	CSYFFQVEQXEIAB	NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1	NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1	ML329	['ML329', '19992-50-8', '4-[(1,4-dioxo-2-naphthalenyl)amino]benzenesulfonamide', '4-[(1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide', 'Benzenesulfonamide, 4-[(1,4-dihydro-1,4-dioxo-2-naphthalenyl)amino]-', '4-((1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)benzenesulfonamide', 'KUC111774N', 'ML-329', 'MLS004556029', 'CHEMBL3182129', 'SCHEMBL16296690', 'DTXSID50495821', 'CHEBI:125338', 'BCP28978', 'ML 329;ML329', 'AKOS030585416', 'KUC111774N-03', 'CS-6475', 'KSC-293-075', 'KSC-293-087', 'NCGC00347067-01', 'BS-15787', 'CID 12387471', 'SMR003351904', 'HY-101464', 'D83862', 'A925991', 'Q27215689', '4-(1,4-Dioxo-1,4-dihydronaphthalen-2-ylamino)benzenesulfonamide', '4-[(1,4-Dioxo-1,4-dihydronaphthalen-2-yl)amino]benzene-1-sulfonamide', '4-[(1,4-Dihydro-1,4-dioxonaphthalene-2-yl)amino]benzenesulfonamide', 'ML329', 'ML329', '19992-50-8']	328.051778	1.1109600000000002	both	mcebio	pluskal_mce_1D1_H20_id
MXUSGDMIHGLCNC-UHFFFAOYSA-N	MXUSGDMIHGLCNC	N#Cc1cc(Oc2c3CC(F)(F)C(O)c3c(S(=O)(=O)C(F)F)cc2)cc(F)c1	N#Cc1cc(Oc2c3CC(F)(F)C(O)c3c(S(=O)(=O)C(F)F)cc2)cc(F)c1	(Rac)-PT2399	['(Rac)-PT2399', '1672662-07-5', '3-[[7-(difluoromethylsulfonyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile', 'PT-2399', '3-[[(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile', 'Rac-PT2399', 'CHEMBL4161350', 'SCHEMBL16560907', 'MXUSGDMIHGLCNC-UHFFFAOYSA-N', 'US9896418, Compound 11', 'BDBM372972', 'BCP25901', 'EX-A4290', 'AKOS040736534', 'HY-108697A', 'SB18751', 'MS-27337', 'PT-2399; PT 2399', 'CS-0099883', 'G16877', '1672662-14-4', '(Rac)-PT2399', '(Rac)-PT2399', '1672662-07-5']	419.02507	2.513820000000001	negative	mcebio	pluskal_mce_1D1_H21_id
KVHRYLNQDWXAGI-UHFFFAOYSA-N	KVHRYLNQDWXAGI	COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O	COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O	Balipodect	['Balipodect', 'TAK-063', '1238697-26-1', '1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one', 'Balipodect [INN]', 'Balipodect [USAN]', 'TAK 063', 'Balipodect [WHO-DD]', 'TAK063', '1-[2-Fluoro-4-(1h-Pyrazol-1-Yl)phenyl]-5-Methoxy-3-(1-Phenyl-1h-Pyrazol-5-Yl)pyridazin-4(1h)-One', '6650W303H0', '1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one', '1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1,4-dihydropyridazin-4-one', '4(1H)-Pyridazinone, 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-', '3wym', 'Balipodect (USAN/INN)', 'SCHEMBL518714', 'CHEMBL3989972', 'C23H17FN6O2', 'EX-A568', 'Balipodect [USAN:INN:WHO-DD]', 'KVHRYLNQDWXAGI-UHFFFAOYSA-N', 'HMS3886P10', 'UNII-6650W303H0', 'BCP14040', 'MFCD28385852', 's8459', 'AKOS026750192', 'CCG-268978', 'CS-3551', 'DB14774', 'SB17000', 'NCGC00390654-01', 'AC-32915', 'BS-15045', 'HY-12472', 'FT-0700141', 'D11245', 'A857435', 'J-690093', 'Q27453873', '1-(2-FLUORO-4-(1H-PYRAZOL-1-YL)PHENYL)-5-METHOXY- 3-(1-PHENYL-1H-PYRAZOL-5-YL)PYRIDAZIN-4(1H)-ONE', '3K9', 'DA-46880', '1-[2-Fluoro-4-(1H-pyrazole-1-yl)phenyl]-3-(1-phenyl-1H-pyrazole-5-yl)-5-methoxypyridazine-4(1H)-one', 'Balipodect', 'Balipodect', '1238697-26-1']	428.139702	2.906030000000001	positive	mcebio	pluskal_mce_1D1_H21_id
HZTYDQRUAWIZRE-UHFFFAOYSA-N	HZTYDQRUAWIZRE	CNC(=O)c1c(Nc2c3cc[nH]c3nc(Nc3c(OC)cc4CCN(C(=O)CN(C)C)c4c3)n2)cccc1F	CNC(=O)c1c(Nc2c3cc[nH]c3nc(Nc3c(OC)cc4CCN(C(=O)CN(C)C)c4c3)n2)cccc1F	GSK1838705A	['GSK1838705A', '1116235-97-2', 'GSK 1838705A', 'GSK1838705', '2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide', '2-(2-(1-(2-(dimethylamino)acetyl)-5-methoxyindolin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6-fluoro-N-methylbenzamide', '2-[[2-[[1-[2-(Dimethylamino)acetyl]-2,3-dihydro-5-methoxy-1H-indol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide', '2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide', '2-{[2-({1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluoro-N-methylbenzamide', '2-{[2-({1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluoro-N-methylbenzamide', 'HZTYDQRUAWIZRE-UHFFFAOYSA-N', 'GSK 1838705', '2-[[2-[[1-[(Dimethylamino)ethanoyl]-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide', 'MLS006010967', 'CHEMBL464552', 'GTPL5683', 'SCHEMBL2205605', 'SCHEMBL12428872', 'BDBM27817', 'CHEBI:93768', 'DTXSID50648971', 'EX-A301', 'HMS3656L15', 'BCP02847', 'GSK1838705A?', 'MFCD19443644', 'NSC766255', 'AKOS024458500', 'AKOS025149101', 'BCP9000736', 'CCG-269927', 'CS-0695', 'NSC-766255', 'pyrrolo[2,3-d]pyrimidine deriv., 40', 'SB19386', 'NCGC00346647-01', 'NCGC00346647-09', 'NCGC00346647-15', '2-((2-((1-(dimethylglycyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide', '2-[(2-{[1-(N,N-dimethylglycyl)-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide', 'AC-32802', 'AS-16914', 'HY-13020', 'SMR004702771', 'SW220189-1', 'J-505193', 'Q27077879', '2-((2-((1-((Dimethylamino)ethanoyl)-5-(methyloxy)-2,3-dihydro-1h-indol-6-yl)amino)-7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-6-fluoro-n -methylbenzamide', '2-[(2-{[1-(N,N-Dimethylglycyl)-5-methoxy-2,3-dihydro-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide', 'GSK-1838705A', 'GSK 1838705A;GSK-1838705A', 'GSK1838705A', 'GSK1838705A', '1116235-97-2']	532.234665	0.4998000000000013	positive	mcebio	pluskal_mce_1D1_H21_id
XISMYRQHGUUMGY-UHFFFAOYSA-N	XISMYRQHGUUMGY	CCN(CC)C(=O)c1ccc(-c2nc3ccccc3c(NCCCN3CCCCC3)c2)cc1	CCN(CC)C(=O)c1ccc(-c2nc3ccccc3c(NCCCN3CCCCC3)c2)cc1	LMPTP inhibitor 1	['LMPTP inhibitor 1', '1908414-82-3', 'LMPTP inhibitor 23', 'VC-4823', 'N,N-diethyl-4-(4-((3-(piperidin-1-yl)propyl)amino)quinolin-2-yl)benzamide', 'N,N-Diethyl-4-[4-(3-piperidin-1-yl-propylamino)-quinolin-2-yl]-benzamide', 'LMPTP inhibitor compound 23', 'LMPTP inhibitor1', 'SCHEMBL17688781', 'BDBM533071', 'US11220486, Compound I1', 'BCP30153', 'EX-A1872', 'MDK-4823', 'AKOS032945528', 'HY-111489', 'A919205', 'N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)quinolin-2-yl]benzamide', 'N,N-diethyl-4-[4-[[3-(1-piperidinyl)propyl]amino]-2-quinolinyl]-benzamide', 'N,N-Diethyl-4-[4-[[3-(1-piperidinyl)propyl]amino]-2-quinolinyl]benzamide', 'N,N-diethyl-4-(4-((3-(piperidin-1- yl)propyl)amino)quinolin-2-yl)benzamide', 'LMPTP-IN23', 'LMPTP-IN 23', 'LMPTP-IN-23', 'MDK4823', 'MDK 4823', '2310135-46-5', 'LMPTP INHIBITOR 1 (dihydrochloride)', 'LMPTP Inhibitor 1 dihydrochloride', 'N,N-Diethyl-4-(4-((3-(piperidin-1-yl)propyl)amino)quinolin-2-yl)benzamide dihydrochloride', 'N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)quinolin-2-yl]benzamide;dihydrochloride', 'LMPTP2HCL', 'LMPTP Inhibitor 1 2HCl', 'BCP30155', 'YUN35454', 'AKOS037515599', 'HY-111489B', 'BS-18131', 'CS-0045260', 'D80382', 'LMPTP INHIBITOR 1 hydrochloride (1908414-82-3(free base))', 'N,N-Diethyl-4-(4-((3-(piperidin-1-yl)propyl)amino)quinolin-2-yl)benzamidedihydrochloride', 'LMPTP inhibitor 1', 'LMPTP INHIBITOR 1 (dihydrochloride)', '2310135-46-5']	444.288912	4.427940000000004	positive	mcebio	pluskal_mce_1D1_H21_id
CSGQVNMSRKWUSH-IAGOWNOFSA-N	CSGQVNMSRKWUSH	COc1cccc(Nc2ncnn3ccc(CN4CCC(N)C(O)C4)c23)c1	COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1	BMS-690514	['BMS-690514', '859853-30-8', '(3R,4R)-4-Amino-1-[[4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol', 'BMS 690514', 'VKU5X213Q7', 'Bms 6690514', '(3R,4R)-4-amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)piperidin-3-ol', '(3R,4R)-4-Amino-1-[[4-[(3-methoxyphenyl)amino]pyrrolo-[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol', 'BMS690514', '3-Piperidinol, 4-amino-1-((4-((3-methoxyphenyl)amino)pyrrolo(2,1-f)(1,2,4)triazin-5-yl)methyl)-, (3R,4R)-', '(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol', 'EVRI', 'UNII-VKU5X213Q7', 'GTPL7879', 'SCHEMBL1219326', 'CHEMBL3545396', 'DTXSID3042689', 'BCPP000325', 'BDBM185148', 'MFCD18633295', 'NSC760765', 'NSC799363', 'BMS 690514 [WHO-DD]', 'AKOS005266712', 'AKOS015949393', 'BCP9000434', 'CS-0244', 'DB11665', 'NSC-760765', 'NSC-799363', 'NCGC00378630-01', '(3R, 4R)-4-Amino-1-[4-(3-methoxy-phenylamino)-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl]-piperidin-3-ol', '(3R,4R)-4-amino-1-((4-((3-methoxyphenyl)amino)pyrrolo(2,1-f)(1,2,4)triazin-5-yl)methyl)-3-piperidinol', 'HY-10333', 'MS-25905', 'NS00072512', 'A25026', 'P12423', 'J-501257', 'Q27075363', '(3R,4R)-4-amino-1-((4-(3-methoxyphenylamino)pyrrolo[1,2-f][1,2,4]triazin-5-yl)methyl)piperidin-3-ol', 'BMS-6690514', 'BMS-690514', 'BMS-690514', '859853-30-8']	368.196074	-0.1171499999999986	positive	mcebio	pluskal_mce_1D1_H21_id
VTRWMTJQBQJKQH-UHFFFAOYSA-N	VTRWMTJQBQJKQH	COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1	COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1	Pyributicarb	['Pyributicarb', '88678-67-5', 'TSH-888', 'Pyributicarb [ISO]', 'o-3-tert-butylphenyl 6-methoxy-2-pyridyl(methyl)thiocarbamate', 'EZI481Y8N1', 'O-(3-tert-butylphenyl) N-(6-methoxypyridin-2-yl)-N-methylcarbamothioate', 'pyributicarbe', 'O-(3-(1,1-DIMETHYLETHYL)PHENYL) N-(6-METHOXY-2-PYRIDINYL)-N-METHYLCARBAMOTHIOATE', 'O-[3-(1,1-dimethylethyl)phenyl] N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate', 'ISSHINTASUKE', 'O-3-tert-Butylphenyl (6-methoxy-2-pyridyl)(methyl)thiocarbamate', 'UNII-EZI481Y8N1', 'SCHEMBL66272', 'DTXSID2058209', 'CHEBI:81736', 'EX-A4246', 'MFCD30541350', 'AKOS030228032', 'Carbamothioic acid, (6-methoxy-2-pyridinyl)methyl-, O-(3-(1,1-dimethylethyl)phenyl) ester', 'Thiocarbamic acid, N-(6-methoxy-2-pyridyl)-N-methyl-, O-3-tert-butylphenyl ester', 'AS-76497', 'HY-111202', 'CS-0034633', 'NS00001094', 'A11024', 'C18422', 'Q19298808', 'O-(3-tert-butylphenyl) (6-methoxypyridin-2-yl)methylcarbamothioate', 'CARBAMOTHIOIC ACID, N-(6-METHOXY-2-PYRIDINYL)-N-METHYL-, O-(3-(1,1-DIMETHYLETHYL)PHENYL) ESTER', 'O-(3-(tert-Butyl)phenyl) (6-methoxypyridin-2-yl)(methyl)carbamothioate', 'Pyributicarb', 'Pyributicarb', '88678-67-5']	330.140199	2.8276600000000016	positive	mcebio	pluskal_mce_1D1_H21_id
UKOHFWNBTUJMMN-UHFFFAOYSA-N	UKOHFWNBTUJMMN	NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1	NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1	916603-07-1	['916603-07-1', 'N2-(4-(Aminomethyl)phenyl)-5-fluoro-N4-phenylpyrimidine-2,4-diamine', 'N2-[4-(Aminomethyl)phenyl]-5-fluoro-N4-phenylpyrimidine-2,4-diamine', 'CZC-8004', 'Dianilinopyrimidine_01', 'CZC8004', '2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine', 'CZC-00008004', 'N(2)-[4-(aminomethyl)phenyl]-5-fluoro-N(4)-phenylpyrimidine-2,4-diamine', 'Dianilinopyrimidine-01', 'C17H16FN5', 'SCHEMBL4276330', 'CHEBI:39072', 'DTXSID10580580', 'AMY16234', 'BCP01985', 'MFCD16251195', 'N2-[4-(Aminomethyl)phenyl]-5-fluoro-N4-phenyl-2,4-pyrimidinediamine', 'AKOS016006994', 'NCGC00387026-01', 'AS-16202', 'DB-079123', 'HY-111138', 'CS-0034386', 'A860275', 'J-523400', 'Q27118121', 'Target-5 (Kinase Probe Tool, APM-1)/Dianilinopyrimidine_01', 'N~2~-[4-(Aminomethyl)phenyl]-5-fluoro-N~4~-phenylpyrimidine-2,4-diamine', 'FT-0661935', '916603-07-1', 'CZC-8004', '916603-07-1']	309.138974	1.9844500000000005	positive	mcebio	pluskal_mce_1D1_H21_id
ISJSHQTWOHGCMM-NDEPHWFRSA-N	ISJSHQTWOHGCMM	CCOC(=O)N1CCN(C(=O)C(Cc2cc(C(=N)N)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1	CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(C(=N)N)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1	UKI-1	['UKI-1', 'Wx-uk1 free base', '220355-63-5', '00LOF6890B', 'UNII-00LOF6890B', 'CHEMBL107955', 'ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate', 'WX-UK1', '1-Piperazinecarboxylic acid, 4-((2S)-3-(3-(aminoiminomethyl)phenyl)-1-oxo-2-(((2,4,6-tris(1-methylethyl)phenyl)sulfonyl)amino)propyl)-, ethyl ester', 'compound 2r-L', '1-Piperazinecarboxylic acid, 4-[(2S)-3-[3-(aminoiminomethyl)phenyl]-1-oxo-2-[[[2,4,6-tris(1-methylethyl)phenyl]sulfonyl]amino]propyl]-, ethyl ester', 'GTPL6498', 'BDBM23891', '3-amidinophenylalanine deriv., 35', 'AKOS030526723', 'CS-5726', 'BU178186', 'MS-30724', 'HY-100415', 'NS00069887', 'F85408', 'A911340', 'Q27089235', '(S)-Ethyl 4-(3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylphenylsulfonamido)propanoyl)piperazine-1-carboxylate', 'ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-{[2,4,6-tris(propan-2-yl)benzene]sulfonamido}propanoyl]piperazine-1-carboxylate', 'N-alpha-(2,4,6-triisopropyl-phenylsulfonyl)-3-amidino-(L)-phenyl-alanine-4-ethoxycarbonyl-piperazide hydrochloride', 'UKI-1C', 'UKI-1', 'UKI-1', '220355-63-5']	613.329791	4.149610000000004	both	mcebio	pluskal_mce_1D1_H21_id
OGSPWJRAVKPPFI-UHFFFAOYSA-N	OGSPWJRAVKPPFI	NCCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ALENDRONIC ACID	"['ALENDRONIC ACID', 'alendronate', '66376-36-1', 'Fosamax', '(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid', 'Acido alendronico', 'Acide alendronique', 'Acidum alendronicum', 'bisphosphonate', 'Arendal', 'Alendronate acid', '(4-Amino-1-hydroxybutane-1,1-diyl)diphosphonic acid', '(4-Amino-1-hydroxybutylidene)bisphosphonic acid', 'ABDP', 'Acide alendronique [INN-French]', 'Acido alendronico [INN-Spanish]', 'Acidum alendronicum [INN-Latin]', '(4-Amino-1-hydroxybutylidene)diphosphonic acid', '4-Amino-1-hydroxybutane-1,1-diphosphonic Acid', 'Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-', '(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)', 'UNII-X1J18R4W8P', 'MK 217', 'CHEBI:2567', 'X1J18R4W8P', 'HSDB 7990', '4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid)', 'Alendronic acid (INN)', 'MK-217', 'ALENDRONIC-D6 ACID', 'CHEMBL870', 'DTXSID5022568', ""P,P'-(4-Amino-1-hydroxybutylidene)bisphosphonic acid"", '(4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid', 'ALENDRONATE (MART.)', 'ALENDRONATE [MART.]', 'ALENDRONIC ACID [INN]', 'Alendronic acid [INN:BAN]', 'Acide alendronique (INN-French)', 'Acido alendronico (INN-Spanish)', 'Acidum alendronicum (INN-Latin)', ""Phosphonic acid, P,P'-(4-amino-1-hydroxybutylidene)bis-"", 'bisphosphonate, 65', 'NCGC00096054-03', '4-Amino-1-hydroxybutylidene-1,1-bisphosphonate', 'SR-05000001906', '1yhm', 'ABDP-d6', '4-Amino-1-hydroxybutane-1,1-diphosphonate', 'ALENDRONATE [VANDF]', 'BPH 1', 'Oprea1_422906', 'SCHEMBL18898', 'ALENDRONIC ACID [MI]', 'alpha-hydroxy-delta-aminobutylidenediphosphonic acid', 'Phosphonic acid, (4-amino-1-hydroxybutylidene)bis', 'BIDD:GT0180', 'SPECTRUM1505166', 'DTXCID202568', 'GTPL3141', 'BDBM25313', '66376-36-1 (unlabeled)', 'ALENDRONIC ACID [WHO-DD]', 'M05BA04', 'ALENDRONIC ACID [EMA EPAR]', 'HY-B0631', 'HSCI1_000337', 'MFCD00868112', 's5536', 'AKOS001015793', 'DB00630', 'NCGC00096054-01', 'NCGC00096054-04', 'AS-10963', 'SBI-0206778.P001', 'CS-0009566', 'NS00004332', '4-amino-1-hydroxybutylidene-bisphosphonic acid', 'C07752', 'D07119', 'D88506', '4-Amino-1- hydroxybutane-1,1-diphosphonate-d6', 'AB01274863-01', '(4-Amino-1-Hydroxybutylidene)-Bisphosphonic Acid', '4-amino-1-hydroxybutane-1,1-diyldiphosphonic acid', 'A835441', 'Q420057', '2-BUTYLDECAHYDRONAPHTHALENE-1-CARBOXYLICACID', 'Q-200607', 'SR-05000001906-1', '(4-amino-1-hydroxybutane-1,1-diyl)bisphosphonic acid', 'BRD-K75527158-323-01-3', 'Z56771118', '(4-azanyl-1-oxidanyl-1-phosphono-butyl)phosphonic acid', '.ALPHA.-HYDROXY-.DELTA.-AMINOBUTYLIDENEDIPHOSPHONIC ACID', 'FT-0641064', '121268-17-5', 'Alendronate (sodium hydrate)', 'Alendronate;MK 217;G-704650 Adronat', '(4-Amino-1-hydroxybutane-1,1-diyl)diphosphonic acid, sodium salt', '3-Morpholine-4-chloro-1,2,5-thiadiazole', '1-Hydroxy-4-aminobutylidenebis(phosphonic acid disodium) salt', 'Alendronate; MK 217; G-704650 Adronat', 'ALENDRONIC ACID', 'Alendronate (sodium hydrate)', '121268-17-5']"	249.016725	-1.2732	missing	mcebio	pluskal_mce_1D1_H21_id
AEZQGSQEXPUADE-JWTNVVGKSA-N	AEZQGSQEXPUADE	OCC12COC(c3ccc(F)cc3)N1C(c1ccc(F)cc1)OC2	OCC12CO[C@H](c3ccc(F)cc3)N1[C@H](c1ccc(F)cc1)OC2	TH-237A	['TH-237A', '935467-97-3', 'meso-GS 164', 'TH 237A', 'CHEMBL567663', 'SCHEMBL3396504', 'TH237A', 'SCHEMBL13460194', 'EX-A458', 'AEZQGSQEXPUADE-JWTNVVGKSA-N', 'MFCD18251592', 'AKOS040742724', 'CS-3209', 'AC-36804', 'HY-11054', 'MS-25020', 'J-690397', '((3R,5S,7ar)-3,5-Bis(4-fluorophenyl)-1H,3H,5H-oxazolo[3,4-c]oxazol-7a(7H)-yl)methanol', '[(3S,5R)-3,5-bis(4-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol', 'TH 237A;TH237A;meso-GS 164', 'A14140', 'TH-237A', 'TH-237A', '935467-97-3']	333.11765	2.646280000000001	positive	mcebio	pluskal_mce_1D1_H21_id
VRTFKUFTEWQHDD-UHFFFAOYSA-N	VRTFKUFTEWQHDD	COc1cncc(C#Cc2ccccn2)c1	COc1cncc(C#Cc2ccccn2)c1	methoxy-PEPy	['methoxy-PEPy', '524924-76-3', '3-methoxy-5-(pyridin-2-ylethynyl)pyridine', 'MPEPy', '3-methoxy-5-pyridin-2-ylethynylpyridine', '3-methoxy-5-(2-pyridin-2-ylethynyl)pyridine', '0868W4SS6C', '3-methoxy-5-(2-pyridinylethynyl)pyridine', '3-Methoxy-5-(2-(2-pyridinyl)ethynyl)pyridine', '3-methoxy-5-[2-(pyridin-2-yl)ethynyl]pyridine', 'Pyridine, 3-methoxy-5-(2-(2-pyridinyl)ethynyl)-', 'CHEMBL1169452', 'MLS003509087', 'UNII-0868W4SS6C', 'CHEMBL118498', 'SCHEMBL3959103', 'VRTFKUFTEWQHDD-UHFFFAOYSA-N', 'BCP16183', 'ZVA92476', 'BDBM50366854', 'AKOS030526834', 'CS-3634', 'NCGC00390782-01', '3-Methoxy-5-pyridin-2-ylethynyl-pyridine', 'HY-12510', 'MS-23156', 'SMR002157261', 'DB-331388', 'VU0418523-2', 'F85101', 'A913545', '3-(2-Pyridylethynyl)-5-methoxypyridine', 'methoxy-PEPy', 'Methoxy-PEPy', '524924-76-3']	210.079313	1.3131699999999995	positive	mcebio	pluskal_mce_1D1_H22_id
KQUKHINHCUELQL-UHFFFAOYSA-N	KQUKHINHCUELQL	CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1	CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1	1005883-72-6	['1005883-72-6', 'Z433927330', 'ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate', 'Ethyl 4-(3-(4-(1H-pyrazol-1-yl)benzyl)ureido)benzoate', 'EX-A4084', 'AKOS040740600', 'AC-36516', 'MS-25809', 'HY-126074', 'CS-0090379', 'A937767', 'Z433927330?', 'T60', '1005883-72-6', 'Z433927330', '1005883-72-6']	364.153541	2.690660000000001	both	mcebio	pluskal_mce_1D1_H22_id
WHGYBXFWUBPSRW-FOUAGVGXSA-N	WHGYBXFWUBPSRW	OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O	OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	beta-CYCLODEXTRIN	['beta-CYCLODEXTRIN', 'Betadex', 'Cycloheptaamylose', 'Cyclomaltoheptaose', '7585-39-9', 'Cycloheptaglucan', 'Kleptose', 'b-Cyclodextrin', 'Cycloheptaglucosan', 'beta-Cycloamylose', 'beta-CD', 'Cyclodextrin B', 'Kleptose B', 'Rhodocap N', 'Ringdex B', 'Ringdex BL', 'Cycloheptapentylose', '.beta.-Cyclodextrin', 'Betacd', 'beta-Dextrin', 'Oristar bcd', 'Ringdex-b', 'Beta cyclodextrin', 'beta-Cyclodextrins', 'Cyclodextrin, beta-', 'Dextrin, beta-cyclo', 'beta-Cycloheptaamylose', 'Beta-schardinger dextrin', 'CAVAMAX W7', 'beta-cyclodextrine', 'UNII-JV039JZZ3A', 'JV039JZZ3A', 'CCRIS 651', 'Maltodecaose DP10', 'INS NO.459', 'DTXSID1020358', 'Schardinger beta-dextrin', 'INS-459', 'CHEBI:495055', 'EINECS 231-493-2', 'NSC 314334', 'NSC-269471', 'NSC-314334', 'E459', 'DTXCID70358', 'AI3-29233', 'E-459', 'EC 231-493-2', '37331-89-8', 'NCGC00090771-01', 'BETADEX (II)', 'BETADEX [II]', 'BETADEX (MART.)', 'BETADEX [MART.]', '79647-56-6', 'BCD', 'BETADEX (EP MONOGRAPH)', 'BETADEX [EP MONOGRAPH]', 'D047392000', 'beta -cyclodextrin', 'Caraway', 'BETA CYCLODEXTRIN (USP-RS)', 'BETA CYCLODEXTRIN [USP-RS]', 'cyclo-epta-amylose', 'ALFADEX IMPURITY A (EP IMPURITY)', 'ALFADEX IMPURITY A [EP IMPURITY]', 'CAS-7585-39-9', 'betadexum', 'betacyclodextrin', 'ss-Cyclodextrin', 'Betadex [USAN:INN:BAN:NF]', '1dmb', '2zyn', 'beta-cyclo-dextrin', 'MFCD00078139', 'Betadex (NF/INN)', 'Schardinger A-Dextrin', '2y4s', '3ck8', '3m3r', 'BETADEX [INN]', 'BETADEX [WHO-DD]', 'BDBM11', 'beta-Cyclodextrin, >=97%', 'SCHEMBL24215', 'CHEMBL415690', 'BETA-CYCLODEXTRIN [FCC]', '.BETA.-CYCLODEXTRIN [MI]', 'WHGYBXFWUBPSRW-FOUAGVGXSA-N', '.BETA.-CYCLODEXTRIN [FHFI]', 'heptakis(hydroxymethyl)[?]tetradecol', 'Tox21_111017', 'Tox21_201006', 'AKOS015900444', 'Tox21_111017_1', 'DB03995', 'NSC 269471', 'NCGC00090771-02', 'NCGC00090771-03', 'NCGC00090771-04', 'NCGC00258559-01', 'HY-107201', 'CS-0027620', 'C-9120', 'D02401', 'EN300-381041', 'CYCLOHEPTAKIS-(1->4)-(alpha-D-GLUCOPYRANOSYL)', 'Q27077120', 'Betadex, European Pharmacopoeia (EP) Reference Standard', 'SULFOBUTYLBETADEX SODIUM IMPURITY A [EP IMPURITY]', 'Z1954805533', 'CYCLOHEPTAKIS-(1->4)-(.ALPHA.-D-GLUCOPYRANOSYL)', 'beta-Cyclodextrin, produced by Wacker Chemie AG, Burghausen, Germany', 'Beta Cyclodextrin, United States Pharmacopeia (USP) Reference Standard', 'beta-Cyclodextrin, powder, BioReagent, suitable for cell culture, >=97%', 'Beta-Cyclodextrin, Pharmaceutical Secondary Standard; Certified Reference Material', 'beta-Cyclodextrin, produced by Wacker Chemie AG, Burghausen, Germany, >=95.0% (HPLC)', 'beta-Cyclodextrin, Produced by Wacker Chemie AG, Burghausen, Germany, Life Science, >=98.0% (HPLC)', 'WURCS=2.0/1,7,7/[a2122h-1a_1-5]/1-1-1-1-1-1-1/a1-g4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1', 'β-Cyclodextrin', 'beta-CYCLODEXTRIN', 'β-Cyclodextrin', '7585-39-9']	1134.369764	-15.230600000000033	both	mcebio	pluskal_mce_1D1_H22_id
DPTXJOUVBMUSGY-CYBMUJFWSA-N	DPTXJOUVBMUSGY	CCCn1cnc2c(NCc3ccc(C)s3)nc(NC(CC)CO)nc21	CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21	GV-58	['GV-58', '1402821-41-3', 'CHEMBL2206242', '(2R)-2-[(6-{[(5-Methylthiophen-2-yl)methyl]amino}-9-propyl-9H-purin-2-yl)amino]butan-1-ol', '(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propylpurin-2-yl]amino]butan-1-ol', '(R)-2-((6-(((5-Methylthiophen-2-yl)methyl)amino)-9-propyl-9H-purin-2-yl)amino)butan-1-ol', 'SCHEMBL17628602', 'DPTXJOUVBMUSGY-CYBMUJFWSA-N', 'GV58;GV 58', 'BCP23927', 'CGC82141', 'BDBM50400564', 'NSC804568', 'AKOS030526487', 'CS-3617', 'NSC-804568', 'NCGC00390421-03', 'GV-58, >=97% (HPLC)', 'HY-12498', 'MS-26065', 'F77827', 'GV-58', 'GV-58', '1402821-41-3']	374.18888	2.1020600000000003	positive	mcebio	pluskal_mce_1D1_H22_id
HYHIYZMIFPJROG-UHFFFAOYSA-N	HYHIYZMIFPJROG	CCS(=O)(=O)Nc1cc2c(cc1)[nH]c(O)c2C(=Nc1ccc(CN2CCCCC2)cc1)c1ccccc1	CCS(=O)(=O)Nc1cc2c(cc1)[nH]c(O)c2C(=Nc1ccc(CN2CCCCC2)cc1)c1ccccc1	hesperadin	['hesperadin', '422513-13-1', 'hesperadine', 'UNII-PTR491OS14', 'CHEBI:70726', 'TCMDC-135395', 'CHEMBL514409', 'PTR491OS14', '(Z)-N-(2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indolin-5-yl)ethanesulfonamide', 'Ethanesulfonamide, N-(2,3-dihydro-2-oxo-3-((3Z)-phenyl((4-(1-piperidinylmethyl)phenyl)amino)methylene)-1H-indol-5-yl)-', 'N-[(3Z)-2-oxo-3-[phenyl-[4-(piperidin-1-ylmethyl)anilino]methylidene]-1H-indol-5-yl]ethanesulfonamide', 'N-[(3Z)-2-oxo-3-(phenyl{[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-2,3-dihydro-1H-indol-5-yl]ethanesulfonamide', 'N-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide', 'Hesperadin?', 'FE7', 'MLS006011039', 'N-[2,3-Dihydro-2-oxo-3-[(3Z)-phenyl[[4-(1-piperidinylmethyl)phenyl]amino]methylene]-1H-indol-5-yl]ethanesulfonamide', 'GTPL8354', 'SCHEMBL1116351', 'SCHEMBL1116356', 'DTXSID00195086', 'BDBM192753', 'HMS3654N20', 'BCP02222', 'EX-A2067', 'MFCD18074526', 's1529', 'AKOS025404841', 'AKOS030243077', 'CCG-269827', 'CS-0213', 'SB19304', 'NCGC00346542-01', 'NCGC00346542-10', '(Z)-N-(2-oxo-3-(phenyl(4-(piperidin-1-ylmethyl)phenylamino)methylene)indolin-5-yl)ethanesulfonamide', 'AC-35920', 'AS-35163', 'DA-33583', 'HY-12054', 'N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]ethanesulfonamide', 'SMR004702832', 'SW219406-1', 'J-523310', 'Q5745805', 'N-[(3Z)-2-oxo-3-[phenyl-[[4-(piperidin-1-ylmethyl)phenyl]amino]methylidene]-1H-indol-5-yl]ethanesulfonamide', 'N-{2-hydroxy-3-[phenyl({[4-(piperidin-1-ylmethyl)phenyl]imino})methyl]-1H-indol-5-yl}ethanesulfonamide', 'FT-0771055', '1265801-59-9', 'hesperadin', 'Hesperadin', '422513-13-1']	516.219512	3.9739200000000032	both	mcebio	pluskal_mce_1D1_H22_id
CVCVOSPZEVINRM-MRXNPFEDSA-N	CVCVOSPZEVINRM	COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)C(C)N4CCN(C)CC4)cccc23)n1	COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1	golidocitinib	['golidocitinib', '2091134-68-6', 'AZD-4205', 'AZD4205', 'JAK1-IN-3', 'UNII-3BY9Z3M34G', '3BY9Z3M34G', '(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide', '(R)-N-(3-(2-((3-Methoxy-1-methyl-1h-pyrazol-4-yl)amino)pyrimidin-4-yl)-1h-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide', '1-Piperazineacetamide, N-(3-(2-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-4-pyrimidinyl)-1H-indol-7-yl)-alpha,4-dimethyl-, (alphaR)-', '(R)-N-(3-{2-[(3-Methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide', '1-Piperazineacetamide, N-[3-[2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl]-1H-indol-7-yl]-alpha,4-dimethyl-, (alphaR)-', 'Golidocitinib(AZD4205)', 'GOLIDOCITINIB [INN]', 'GOLIDOCITINIB [USAN]', 'CHEMBL4577523', 'SCHEMBL18662606', 'GTPL10744', 'BDBM264212', 'EX-A2671', 'AZD 4205?', 'example 32 [US9714236B2]', 'NSC801813', 'AKOS040732508', 'AT40403', 'NSC-801813', 'compound 21 [PMID: 32297743]', 'AC-36748', 'BA177711', 'MS-29106', 'HY-107361', 'CS-0028212', 'US9714236, 32', '(2R)-N-(3-{2-[(3- methoxy-1-methyl- 1H-pyrazol-4-yl)amino] pyrimidin-4- yl}-1H-indol-7-yl)-2-(4- methylpiperazin-1- yl)propanamide', '(alphaR)-N-[3-[2-[(3-Methoxy-1-methyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl]-1H-indol-7-yl]-alpha,4-dimethyl-1-piperazineacetamide', '(R)-N-(3-(2-(3-Methoxy-1-methyl-1H-pyrazol-4-ylamino)pyrimidin-4-yl)-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide', 'golidocitinib', 'AZD4205', '2091134-68-6']	489.260071	0.2723200000000019	both	mcebio	pluskal_mce_1D1_H22_id
LZMOSYUFVYJEPY-UHFFFAOYSA-N	LZMOSYUFVYJEPY	Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1	Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1	AT7867	['AT7867', '857531-00-1', '4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine', 'AT-7867', '4-(4-(1H-pyrazol-4-yl)phenyl)-4-(4-chlorophenyl)piperidine', 'Piperidine, 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]-', 'ERF7YL2CE2', 'pyrazole-based inhibitor 9', '4-(4-chlorophenyl)-4-(4-(1h-pyrazol-4-yl)phenyl)piperidine', 'CHEBI:82708', '857531-00-1 (free base)', 'Piperidine, 4-(4-chlorophenyl)-4-(4-(1H-pyrazol-4-yl)phenyl)-', 'GVP', 'UNII-ERF7YL2CE2', 'MLS006011001', 'CHEMBL428462', 'SCHEMBL1977655', 'BDBM16219', 'DTXSID00457772', 'LZMOSYUFVYJEPY-UHFFFAOYSA-N', 'BCPP000380', 'HMS3295K07', 'HMS3655A05', 'BCP02406', 'EX-A1799', 'AT-867', 's1558', 'AKOS025117574', 'BCP9000336', 'CCG-267891', 'CS-0218', 'DB07859', 'EX-8670', 'SB16559', 'NCGC00346549-01', 'NCGC00346549-06', 'AC-30293', 'AS-71158', 'HY-12059', 'SMR004702799', 'FT-0746989', 'NS00071191', 'SW219380-1', 'A24956', 'J-513483', 'BRD-K12040459-001-01-1', 'Q27097070', '4-(4-Chloro-phenyl)-4-[4(1H-pyrazol-4-yl)-phenyl]-piperidine', '4-(4-chloro-phenyl)-4-[4-(1H-pyrazol-4-yl)-phenyl]-piperidine', 'AT 7867', 'AT7867', 'AT7867', '857531-00-1']	337.134575	3.910160000000002	positive	mcebio	pluskal_mce_1D1_H22_id
WGPXKFOFEXJMBD-UHFFFAOYSA-N	WGPXKFOFEXJMBD	CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(N)=O)c3)ccc1	CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(N)=O)c3)ccc1	BIX02188	['BIX02188', '1094614-84-2', '334949-59-6', 'BIX-02188', 'BIX 02188', '(Z)-3-(((3-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxamide', '(3Z)-3-[[[3-[(Dimethylamino)methyl]phenyl]amino]phenylmethylene]-2,3-dihydro-2-oxo-1H-indole-6-carboxamide', '3-[[[3-[(DIMETHYLAMINO)METHYL]PHENYL]AMINO]PHENYLMETHYLENE]-2,3-DIHYDRO-2-OXO-1H-INDOLE-6-CARBOXAMIDE', '4Y3VYY2X83', 'CHEMBL4303171', '(E/Z)-BIX02188', '(Z)-3-((3-((dimethylamino)methyl)phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxamide', '3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide', '3-(((3-((Dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxamide', 'UNII-4Y3VYY2X83', '(3Z)-3-[({3-[(DIMETHYLAMINO)METHYL]PHENYL}AMINO)(PHENYL)METHYLIDENE]-2-OXO-1H-INDOLE-6-CARBOXAMIDE', 'GTPL8064', 'SCHEMBL16685264', 'SCHEMBL16685266', 'SCHEMBL16685268', 'SCHEMBL21143306', 'EX-A221', 'HMS3674E11', 'BCP11305', 'BDBM50559802', 'BIX-02188 (Random Configuration)', 'AKOS015966567', 'AKOS025117452', 'AKOS030255959', 'BCP9000421', 'CS-0214', 'SB19418', '(3Z)-3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide', 'BIX-02188,BIX02188', 'NCGC00389358-01', 'AC-28462', 'AS-74756', 'AS-82731', 'BIX02188 (BIX 02188', 'DA-35020', 'HY-12055', '3,3,3-TRIFLUOROALANINEHYDROCHLORIDE', 'HY-107622', 'CS-0028992', 'A875276', 'J-501300', 'Q27075324', '1H-INDOLE-6-CARBOXAMIDE, 3-(((3-((DIMETHYLAMINO)METHYL)PHENYL)AMINO)PHENYLMETHYLENE)-2,3-DIHYDRO-2-OXO-, (3Z)-', '3-[({3-[(dimethylamino)methyl]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxamide', '3-[(E)-({3-[(dimethylamino)methyl]phenyl}imino)(phenyl)methyl]-2-hydroxy-1H-indole-6-carboxamide', '3-[[[3-[(Dimethylamino)methyl]phenyl]amino]phenylmethylene]-2,3-dihydro-2-oxo-1H-indole-6-carboxamide;(Z)-3-((3-((dimethylamino)methyl)phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxamide', 'BIX 02188;BIX-02188', 'FT-0773373', 'BIX02188', 'BIX02188', '334949-59-6']	412.189926	2.7128200000000007	positive	mcebio	pluskal_mce_1D1_H22_id
OUKYUETWWIPKQR-UHFFFAOYSA-N	OUKYUETWWIPKQR	CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1	CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1	Saracatinib	['Saracatinib', '379231-04-6', 'AZD0530', 'Saracatinib (AZD0530)', 'AZD-0530', 'AZD 0530', 'N-(5-Chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methyl-1-piperazinyl)ethoxy]-5-[(tetrahydro-2H-pyran-4-yl)oxy]-4-quinazolinamine', 'SARACATINIB, FREE BASE', 'N-(5-chlorobenzo[d][1,3]dioxol-4-yl)-7-(2-(4-methylpiperazin-1-yl)ethoxy)-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine', '9KD24QGH76', 'CHEMBL217092', 'N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine', 'N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine', 'AZ-10353926', '4-(6-Chloro-2,3-methylenedioxyanilino)-7-(2-(4-methylpiperazin-1-yl)ethoxy)-5-tetrahydropyran-4-yloxyquinazoline', 'N-(5-Chloro-1,3-benzodioxol-4-yl)-7-(2-(4-methylpiperazin-1-yl)ethoxy)-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine', 'N-(5-chlorobenzo[d][1,3]dioxol-4-yl)-7-(2-(4-methylpiperazin-1-yl)ethoxy)-5-((tetrahydro-2H-pyran-4-yl)oxy)quinazolin-4-amine', '4-Quinazolinamine, N-(5-chloro-1,3-benzodioxol-4-yl)-7-(2-(4-methyl-1-piperazinyl)ethoxy)-5-((tetrahydro-2H-pyran-4-yl)oxy)-', 'H8H', 'Saracatinib [USAN]', 'nchembio866-comp19', 'Saracatinib [USAN:INN]', 'saracatinibum', 'UNII-9KD24QGH76', '4-(6-chloro-2,3-methylenedioxyanilino)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-tetrahydropyran-4-yloxyquinazoline', '2h8h', 'Saracatinib,AZD0530', 'SARACATINIB [INN]', 'Saracatinib (USAN/INN)', 'SCHEMBL41547', 'SARACATINIB [WHO-DD]', 'MLS006011166', 'GTPL7731', 'BDBM12255', 'CHEBI:47458', 'AZD0350', 'DTXSID90191355', 'OUKYUETWWIPKQR-UHFFFAOYSA-N', 'BCPP000364', 'HMS3265E21', 'HMS3265E22', 'HMS3265F21', 'HMS3265F22', 'HMS3654K03', 'HMS3747A05', 'HMS3884A03', 'BCP01733', 'EX-A1576', 'MFCD09832698', 'NSC735464', 'NSC758872', 'NSC800878', 's1006', 'AKOS005145757', 'AC-5249', 'BCP9000358', 'CCG-264773', 'CS-0101', 'DB11805', 'NSC-758872', 'NSC-800878', 'SB16503', 'NCGC00241099-01', 'NCGC00241099-03', 'NCGC00241099-06', 'AS-16692', 'HY-10234', 'N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-tetrahydropyran-4-yloxy-quinazolin-4-amine', 'N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine', 'SMR004702935', 'BCP0726000126', 'FT-0657225', 'NS00071732', 'SW218134-2', 'D09664', 'A823939', 'Q-201699', 'BRD-K19540840-001-05-2', 'Q21098957', 'AZD-0530;N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-tetrahydropyran-4-yloxy-quinazolin-4-amine', 'N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-(2-(4-METHYLPIPERAZIN-1-YL)ETHOXY)-5-((OXAN-4-YL)OXY)QUINAZOLIN-4-AMINE', 'N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(oxan-4-yl)oxy]quinazolin-4-amine', 'N-(5-chlorobenzo[d][1,3]dioxol-4-yl)-7-(((4-methylpiperazin-1-yl)methoxy)methyl)-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine', 'Saracatinib - AZD0530', 'N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-', 'Saracatinib', 'Saracatinib', '379231-04-6']	541.209197	0.9002200000000022	positive	mcebio	pluskal_mce_1D1_H22_id
CDMGBJANTYXAIV-UHFFFAOYSA-N	CDMGBJANTYXAIV	C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	152121-47-6	['152121-47-6', 'SB 203580', 'SB-203580', 'SB203580', '4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole', 'Adezmapimod', '4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine', '4-(4-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-5-yl)pyridine', 'RWJ 64809', 'C21H16FN3OS', 'CHEBI:90705', '4-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-5-(4-pyridyl)-1H-imidazole', '4-(5-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-4-yl)pyridine', 'CHEMBL10', 'OU13V1EYWQ', '4-(4-(4-Fluorophenyl)-2-(4-(methylsulfinyl)-phenyl)-1H-imidazol-5-yl)pyridine', 'PB 203580', 'MFCD00922198', '4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-1H-imidazol-5-yl]pyridine', '4-[5-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-3H-imidazol-4-yl]pyridine', '4-{4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl}pyridine', 'UNII-OU13V1EYWQ', '4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)1H-imidazole', 'SR-01000597367', '1pme', '4-[5-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-4-yl]pyridine', 'PYRIDINE, 4-(4-(4-FLUOROPHENYL)-2-(4-(METHYLSULFINYL)PHENYL)-1H-IMIDAZOL-5-YL)-', 'Pyridine, 4-[4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl]-', 'Kinome_2521', 'Tocris-1202', 'Tocris-1402', 'ADEZMAPIMOD [INN]', 'Pyridine, 4-(5-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-4-yl)-', 'CBiol_001970', 'SCHEMBL95208', 'BSPBio_001104', 'MLS006010840', 'cid_176155', 'GTPL5269', 'DTXSID2040577', 'BDBM13336', 'EX-A134', 'CDMGBJANTYXAIV-UHFFFAOYSA-N', 'BCPP000074', 'BDBM192501', 'Bio1_000256', 'Bio1_000745', 'Bio1_001234', 'BIRB203580', 'HMS1792H05', 'HMS1990H05', 'HMS3229O04', 'HMS3244I15', 'HMS3244I16', 'HMS3244J15', 'HMS3267B07', 'HMS3295M11', 'HMS3403H05', 'HMS3412M17', 'HMS3654M15', 'HMS3676M17', 'BCP01763', 'BIRB-203580', 'RWJ64809', 'BDBM50045333', 'HB1302', 'NSC755772', 'RWJ-64809', 's1076', '4-[5-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-3H-imidazol-4-yl]pyridine', 'AKOS005145971', 'AKOS015994568', 'AM81234', 'CCG-206878', 'CS-0140', 'ES-0013', 'NSC-755772', 'SB16633', 'NCGC00025035-01', 'NCGC00025035-02', 'NCGC00025035-03', 'NCGC00025035-04', 'NCGC00025035-05', 'NCGC00381704-12', 'AC-32046', 'HY-10256', 'PB203580', 'SMR004701767', 'DB-026130', 'PB-203580', 'F0864', 'SB 2035850', 'SW218141-2', 'A15256', 'F17411', 'K00038', 'SB 203580, solid, >=98% (HPLC)', 'SB 203580 & Z-100', 'J-008891', 'J-513573', 'Q7389023', 'SR-01000597367-1', 'BRD-A37704979-001-02-4', 'BRD-A37704979-003-01-2', 'SB203580,RWJ 64809,PB 203580', 'SB 203580 - CAS 152121-47-6', 'US9187470, 104 (SB203580)', '4-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-5-(4-pyridyl)-1H-imidazole;SB-203580', '4-{4-(4-fluorophenyl)-2-[4-(methanesulfinyl)phenyl]-1H-imidazol-5-yl}pyridine', 'Pyridine, 4-[5-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-yl]-', 'Pyridine, 4-[5-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-yl]- & Z-100', 'RAC-4-(5-(4-FLUOROPHENYL)-2-(4-((R)- METHANESULFINYL)PHENYL)-1H-IMIDAZOL-4-YL)PYRIDINE', '4-[5-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl]pyridine', '4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE', 'FT-0674525', 'EC-000.2318', '869185-85-3', 'SB 203580 (hydrochloride)', 'SB 203580 HYDROCHLORIDE', 'Adezmapimod (hydrochloride)', 'RWJ 64809 hydrochloride', 'SB203580 hydrochloride', 'sb203580-hydrochloride', 'sb-203580 hcl', 'EX-A134A', 'SCHEMBL4890447', 'SB 203580 HCl', 'BCP29070', 'HY-10256A', 'AKOS024456576', 'CS-1880', 'AC-35531', 'MS-27160', 'A915984', 'SR-01000946395', 'SR-01000597367-2', 'SR-01000946395-1', 'RWJ 64809 hydrochloride;RWJ64809 HCl;SB203580 HCl', 'RWJ 64809 hydrochloride;SB203580 hydrochloride;SB-203580 hydrochloride', '4-(4-(4-Fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-5-yl)pyridine hydrochloride', '4-(5-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-4-yl)pyridine hydrochloride', '4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;hydrochloride', '4-[5-(4-Fluorophenyl)-2-[4-(methylsulphonyl)phenyl]-1H-imidazol-4-yl]pyridine hydrochloride', '152121-47-6', 'SB 203580 (hydrochloride)', '869185-85-3']	377.099811	3.434130000000001	both	mcebio	pluskal_mce_1D1_H22_id
ABBADGFSRBWENF-UHFFFAOYSA-N	ABBADGFSRBWENF	CC(C)(C)c1c(O)c(Br)cc(C=C(C#N)C#N)c1	CC(C)(C)c1c(O)c(Br)cc(C=C(C#N)C#N)c1	65678-07-1	['65678-07-1', 'ag1024', 'Tyrphostin AG 1024', 'AG-1024', 'AG 1024', '2-(3-Bromo-5-(tert-butyl)-4-hydroxybenzylidene)malononitrile', '2-(3-bromo-5-tert-butyl-4-hydroxybenzylidene)malononitrile', '2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile', 'NF4XN6A8V9', 'CHEMBL2218926', 'AGS 200', 'ABBADGFSRBWENF-UHFFFAOYSA-N', 'Tyrphostin AG-1024', 'UNII-NF4XN6A8V9', 'AG-1024 (Tyrphostin)', 'MLS006011281', 'GTPL5912', 'SCHEMBL10144541', 'CHEBI:93757', 'AGS-200', 'DTXSID50274350', 'HMS3229A03', 'HMS3654L05', 'BCP06692', 'EX-A1791', 'BDBM50198773', 'HSCI1_000032', 'MFCD02179365', '2-[[3-Bromo-5-(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]propanedinitrile', 'AKOS022186424', 'CCG-101297', 'CS-1032', 'propanedinitrile, [[3-bromo-5-(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-', 'NCGC00346684-01', 'NCGC00346684-08', 'AC-32999', 'AS-56991', 'HY-10253', 'SMR004703031', 'S1234', 'SW219171-1', 'T6068', 'C76059', 'J-525147', '3-bromo-5-tert-butyl-4-hydroxybenzylidenemalononitrile', 'AG 1024 - CAS 65678-07-1', 'BRD-K08310154-001-01-2', 'Q27074330', '2-[(3-bromo-4-hydroxy-5-tert-butyl-phenyl)methylidene]propanedinitrile', 'Propanedinitrile, [[3-bromo-5-(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]- (9CI)', 'Propanedinitrile, 2-[[3-bromo-5-(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-', 'AG-1024 - Tyrphostin', '65678-07-1', 'AG1024', '65678-07-1']	304.021125	3.3109300000000017	negative	mcebio	pluskal_mce_1D1_H23_id
LWGUASZLXHYWIV-UHFFFAOYSA-N	LWGUASZLXHYWIV	Cc1c2c(C#N)c[nH]c2c(NS(=O)(=O)c2cccc(C#N)c2)cc1	Cc1c2c(C#N)c[nH]c2c(NS(=O)(=O)c2cccc(C#N)c2)cc1	289483-69-8	['289483-69-8', 'E7820', 'E-7820', 'E 7820', 'N-(3-cyano-4-methyl-1H-indol-7-yl)-3-cyanobenzene-sulfonamide', '3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide', 'Benzenesulfonamide, 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-', 'TVH5K7949N', 'NSC-719239', 'N-(3-cyano-4-methyl-1H-indol-7-yl)-3-cyanobenzenesulfonamide', '3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide', 'ER-68203-00', 'UNII-TVH5K7949N', 'LWGUASZLXHYWIV-UHFFFAOYSA-N', 'O6M', 'ER68203-00', 'SCHEMBL1581157', 'CHEMBL4297376', 'DTXSID20183142', '3-Cyano-N-(3-cyano-4-methyl-1H-indole-7-yl)benzensulfonamide', 'BCP25835', 'EX-A1818', 'NSC719239', 'NSC777573', 's6628', 'AKOS032944953', 'CS-6075', 'DB12505', 'NSC-777573', 'SB16542', 'AC-36189', 'BS-16799', 'HY-14571', 'FT-0714239', 'NS00068143', 'F20780', 'EN300-7545157', 'Q27290435', 'Z3041516104', 'N-(3-cyano-4-methyl-1H -indol-7-yl)3-cyanobenzenesulfonamide', 'E-7820;E 7820;ER68203-00', '289483-69-8', 'E7820', '289483-69-8']	336.068097	1.93931	negative	mcebio	pluskal_mce_1D1_H23_id
VHKZGNPOHPFPER-ONNFQVAWSA-N	VHKZGNPOHPFPER	CC(C)(C)c1ccc(S(=O)(=O)C=CC#N)cc1	CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1	bay 11-7085	['bay 11-7085', '196309-76-9', '(E)-3-(4-tert-butylphenylsulfonyl)acrylonitrile', '(E)-3-((4-(tert-Butyl)phenyl)sulfonyl)acrylonitrile', 'bay11-7085', 'BAY 11-7083', '(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile', 'BAY-117085', '(E)-3-(4-t-Butylphenylsulfonyl)-2-propenenitrile', 'BAY-11-7085', '(2E)-3-[[4-(1,1-Dimethylethyl)phenyl]sulfonyl]-2-propenenitrile', 'MFCD01862602', '3-((4-(1,1-dimethylethyl)phenyl)sulfonyl)-2-propenenitrile', 'SR-01000075721', 'Lopac0_000183', 'BAY 117085', '2-Propenenitrile, 3-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-, (2E)-', 'SCHEMBL157756', 'SCHEMBL157757', 'CHEMBL270299', 'CHEBI:107653', 'CHEBI:176500', 'DTXSID101017376', 'HMS3260F07', 'HMS3268A22', 'HMS3414M13', 'HMS3678M13', 'BCP07274', 'EX-A2030', 'WHA30976', 'Bay 11-7085?', 'Tox21_500183', 'FD5033', 's7352', 'AKOS016014648', 'BAY 117083', 'CCG-204278', 'CS-6316', 'DS-6861', 'LP00183', 'SDCCGSBI-0050171.P002', 'NCGC00025271-02', 'NCGC00025271-03', 'NCGC00025271-04', 'NCGC00025271-05', 'NCGC00025271-06', 'NCGC00025271-15', 'NCGC00260868-01', 'AC-33123', 'AC-33124', 'HY-10257', 'B4845', 'EU-0100183', 'SW220312-1', 'B 5681', 'Bay 11-7085, >=98% (HPLC), solid', 'A813845', '(E)-3-(4-tert-Butyl-benzenesulfonyl)-acrylonitrile', 'CU-00000000043-1', 'J-501930', 'SR-01000075721-1', 'SR-01000075721-3', '(E)-3-(4-tert-butylphenyl)sulfonyl-2-propenenitrile', '(E)-3-(4-tert-butylphenylsulfonyl)-2-propenenitrile', 'BRD-K48684885-001-01-8', '(2E)-3-[(4-tert-butylphenyl)sulfonyl]prop-2-enenitrile', '(2E)-3-(4-tert-butylbenzene-1-sulfonyl)prop-2-enenitrile', 'BAY 11-7085 is known as an NF-kappaB activation and IkappaBalpha phosphorylatiion inhibitor.', 'VHKZGNPOHPFPER-ONNFQVAWSA-N', '336608-38-9', 'EC-000.2384', 'A12470', 'bay 11-7085', 'BAY 11-7085', '196309-76-9']	249.08235	2.632360000000001	missing	mcebio	pluskal_mce_1D1_H23_id
JRNXAQINDCOHGS-SCVCMEIPSA-N	JRNXAQINDCOHGS	Nc1c(C(=O)c2ccccc2[N+](=O)[O-])sc(NC2CC3CCC2C3)n1	Nc1c(C(=O)c2ccccc2[N+](=O)[O-])sc(N[C@H]2C[C@@H]3CC[C@H]2C3)n1	MC180295	['MC180295', '2237942-08-2', 'CHEMBL4764481', '[4-amino-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone', '(4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone', 'DTXSID001115307', 'EX-A3198', 'BDBM50561527', 'AC-31557', 'MS-25638', 'HY-119940', 'CS-0081067', 'G16647', 'Methanone, [4-amino-2-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-ylamino]-5-thiazolyl](2-nitrophenyl)-, rel-', 'TO7', '(rel)-MC180295', 'MC180295', 'MC180295', '2237942-08-2']	358.109961	2.21375	positive	mcebio	pluskal_mce_1D1_H23_id
QCXBVGNDRYQVJO-GRSHGNNSSA-N	QCXBVGNDRYQVJO	CC1=C(CC(=O)O)c2c(ccc(F)c2)C1=Cc1ccc(C(C)C)cc1	CC1=C(CC(=O)O)c2c(ccc(F)c2)/C1=C\c1ccc(C(C)C)cc1	K-80003	['K-80003', '1292821-90-9', '[5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid', 'TX-803', '4S7931G4PP', 'UNII-4S7931G4PP', 'CHEMBL2337793', 'CHEBI:59660', '2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid', '1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(1-methylethyl)phenyl)methylene)-, (1Z)-', '[(1Z)-5-fluoro-1-(4-isopropylbenzylidene)-2-methyl-1H-inden-3-yl]acetic acid', '[(1z)-5-Fluoro-2-Methyl-1-{[4-(Propan-2-Yl)phenyl]methylidene}-1h-Inden-3-Yl]acetic Acid', 'SCHEMBL2593408', 'GTPL10347', 'BDBM50430574', 'HY-U00458', 'AKOS040733512', 'MS-25102', 'CS-0039348', 'Q27126837', '7A4', 'K-80003', 'K-80003', '1292821-90-9']	336.152558	5.532660000000004	missing	mcebio	pluskal_mce_1D1_H23_id
ODHCTXKNWHHXJC-GSVOUGTGSA-N	ODHCTXKNWHHXJC	O=C1CCC(C(=O)O)N1	O=C1CC[C@H](C(=O)O)N1	D-Pyroglutamic acid	['D-Pyroglutamic acid', '4042-36-8', '5-oxo-D-proline', '(R)-5-Oxopyrrolidine-2-carboxylic Acid', 'D-Pyr-OH', '(2R)-5-oxopyrrolidine-2-carboxylic acid', 'D-Proline, 5-oxo-', '(R)-(+)-2-Pyrrolidone-5-carboxylic acid', 'D-Pidolic acid', '(+)-Pyroglutamic acid', 'D-5-Oxo-2-pyrrolidinecarboxylic acid', 'D-5-Pyrrolidone-2-carboxylic acid', 'MFCD00066212', 'D-(+)-Pyroglutamic Acid', 'TQP297C4HN', 'CHEBI:16924', '(+)-2-Pyrrolidone-5-carboxylic acid', '(R)-2-Pyrrolidinone-5-carboxylic Acid', '5-Oxo-L-proline-d5', '(R)-()-2-Pyrrolidone-5-carboxylic acid', '(+)-Pidolic acid', 'H-D-Pyr-OH', 'pyroglutaminsaure', 'D-PyroGlu', 'D-5-Oxoproline', 'EINECS 223-735-0', '(R)-2-Pyrrolidone-5-carboxylic acid', '(R)-pyroglutamic acid', 'Pyroglutamic acid, D-', 'D-Glutamic Acid Lactam', 'RecPGA 100k', 'RecPGA 373K', '(+)-D-Pyroglutamic acid', '(R)-(+)-2-Pyrrolidinone-5-Carboxylic Acid', 'Proline, 5-oxo-, D-', 'bmse000483', 'bmse000821', 'bmse000878', 'UNII-TQP297C4HN', 'SCHEMBL223918', 'CHEMBL1235172', 'DTXSID10193432', 'BCP09505', 's3107', 'AKOS006238827', 'AKOS015923215', 'CS-W002304', 'HY-W002304', 'NCGC00163340-01', 'DS-13756', 'AM20100078', 'NS00074261', 'P1354', 'EN300-54541', 'C02237', '(R)-(+)-2-Pyrrolidone-5-carboxylic acid, 95%', 'Q421383', '220C30ED-A76B-4FEA-A8DD-577CCEBEE7DE', 'Q-100462', 'F0001-2478', 'Z812534840', 'L-Pyroglutamic acid-[d5]', 'ACT00033', 'D-Pyroglutamic acid', '(R)-5-Oxopyrrolidine-2-carboxylic acid', '4042-36-8']	129.042593	-0.6504000000000001	missing	mcebio	pluskal_mce_1D1_H23_id
SNDPFEDGFPXNIX-UHFFFAOYSA-N	SNDPFEDGFPXNIX	CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1ccccc1Br	CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1ccccc1Br	hDHODH-IN-3	['hDHODH-IN-3', '1644156-80-8', 'DHODH-IN-2', 'CHEMBL3409306', '2-[4-(2-bromophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine', 'SCHEMBL17156342', 'BDBM50070907', 'AKOS040732968', 'MS-26884', 'HY-135570', 'CS-0113498', 'G17282', 'hDHODH-IN-3', 'hDHODH-IN-3', '1644156-80-8']	402.069138	2.7999600000000013	positive	mcebio	pluskal_mce_1D1_H23_id
OYYVWNDMOQPMGE-SDQBBNPISA-N	OYYVWNDMOQPMGE	O=C1NC(=O)C(=Cc2ccc(-c3c(O)cc(F)cc3)o2)S1	O=C1NC(=O)/C(=C/c2ccc(-c3c(O)cc(F)cc3)o2)S1	AS-252424	['AS-252424', '900515-16-4', 'AS252424', 'AS 252424', '63D4RUV1GN', '(Z)-5-((5-(4-fluoro-2-hydroxyphenyl)furan-2-yl)methylene)thiazolidine-2,4-dione', 'CHEMBL379156', '(5Z)-5-{[5-(4-fluoro-2-hydroxyphenyl)furan-2-yl]methylidene}-1,3-thiazolidine-2,4-dione', '(5Z)-5-[[5-(4-fluoro-2-hydroxyphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-((5-(4-fluoro-2-hydroxyphenyl)-2-furanyl)methylene)-, (5Z)-', '(5Z)-5-[[5-(4-Fluoro-2-hydroxyphenyl)-2-furanyl]methylene]-2,4-thiazolidinedione', '1138220-19-5', 'UNII-63D4RUV1GN', '5-[[5-(4-Fluoro-2-hydroxyphenyl)-2-furanyl]methylene]-2,4-thiazolidinedione', 'SCHEMBL1494573', 'GTPL10578', 'EX-A473', '5-((5-(4-fluoro-2-hydroxyphenyl)-2-furanyl)methylene)-2,4-thiazolidinedione', 'BCPP000387', 'DTXSID801017365', 'HMS3229L07', 'HMS3260O16', 'HMS3650K14', '(5E)-5-{[5-(4-FLUORO-2-HYDROXYPHENYL)FURAN-2-YL]METHYLIDENE}-1,3-THIAZOLIDINE-2,4-DIONE', 'BCP01892', 'Tox21_500157', 'BDBM50189744', 's2671', '5-(5-(4-fluoro-2-hydroxyphenyl)furan-2-ylmethylene)thiazolidine-2,4-dione', 'AKOS024457740', 'BCP9000324', 'CCG-101298', 'CS-3164', 'LP00157', 'SDCCGSBI-0207184.P002', '5-[1-[5-(4-Fluoro-2-hydroxy-phenyl)-furan-2-yl]-meth-(Z)-ylidene]-thiazolidine-2,4-dione', 'compound 26 [PMID: 16789742]', 'NCGC00185997-01', 'NCGC00185997-05', 'NCGC00185997-12', 'NCGC00260842-01', 'AC-32789', 'AS-16184', 'HY-13532', 'SW219311-1', 'SR-02000000888', 'J-516047', 'SR-02000000888-2', 'Q27263607', 'MFCD12024675', 'AS-252424', 'AS-252424', '900515-16-4']	305.015807	2.2180600000000004	missing	mcebio	pluskal_mce_1D1_H23_id
JDOFZOKGCYYUER-ZFORQUDYSA-N	JDOFZOKGCYYUER	O=C(O)C1OC(Oc2c(O)ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2c(O)ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O	Luteolin 3'-o-glucuronide	"[""Luteolin 3'-o-glucuronide"", '53527-42-7', 'Luteolin-3-O-beta-D-glucuronide', ""Luteolin-3'-D-glucuronide"", ""Luteolin 3'-glucuronide"", ""Luteolin 3'-o-beta-D-glucuronide"", 'UNII-1T6AU6J856', '1T6AU6J856', 'CHEBI:75726', ""Luteolin 3'-o-glucuronide (constituent of rosemary) [DSC]"", ""luteolin 3'-O-beta-D-glucoronopyranoside"", ""luteolin 3'-O-beta-D-glucopyranosiduronic acid"", 'beta-D-Glucopyranosiduronic acid, 5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl', '(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid', '5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl beta-D-glucopyranosiduronic acid', '(2S,3S,4S,5R,6S)-6-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', 'SCHEMBL829561', '(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid', 'HY-N4099', 'C21H18O12', 'MS-28489', 'CS-0032105', ""LUTEOLIN 3'-O-.BETA.-D-GLUCURONIDE"", ""Luteolin 3'-o-glucuronide (constituent of rosemary)"", 'Q27145502', '.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-(5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-2-HYDROXYPHENYL', 'Luteolin-3-D-glucuronide', ""Luteolin 3'-o-glucuronide"", 'Luteolin-3-O-beta-D-glucuronide', '53527-42-7']"	462.079826	-1.9103900000000005	both	mcebio	pluskal_mce_1D1_H23_id
MMLDHJRGTZHNHV-BPGUCPLFSA-N	MMLDHJRGTZHNHV	O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1	O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1	Alicapistat	['Alicapistat', '1254698-46-8', 'ABT-957', 'Alicapistat [INN]', 'Alicapistat (ABT-957)', 'BWF3F50KF8', 'CHEMBL4463517', '(2R)-1-benzyl-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide', '(2R)-1-Benzyl-N-((2RS)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl)-5-oxopyrrolidine-2-carboxamide', '2-Pyrrolidinecarboxamide, N-(3-(cyclopropylamino)-2,3-dioxo-1-(phenylmethyl)propyl)-5-oxo-1-(phenylmethyl)-, (2R)-', 'UNII-BWF3F50KF8', 'ALICAPISTAT [WHO-DD]', 'SCHEMBL1613533', 'BDBM50522667', 'AKOS040741081', 'MS-27747', 'HY-109001', 'CS-0030431', 'Q27274927', '1-benzyl-N-(4-(cyclopropylamino)-3,4-dioxo-1-phenyl-2-butanyl)-5-oxo-D-prolinamide', 'Alicapistat', 'Alicapistat', '1254698-46-8']	433.200156	1.6433799999999996	both	mcebio	pluskal_mce_1D1_H23_id
RPNQWWSSADJSGS-UHFFFAOYSA-N	RPNQWWSSADJSGS	CCCn1c(-c2ccc(Br)cc2)nc2c1nc(NCc1ccc(F)cc1)cc2	CCCn1c(-c2ccc(Br)cc2)nc2c1nc(NCc1ccc(F)cc1)cc2	SJA710-6	['SJA710-6', '1397255-09-2', '2-(4-Bromophenyl)-N-(4-fluorobenzyl)-3-propyl-3H-imidazo[4,5-b]pyridin-5-amine', '2-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-3-propylimidazo[4,5-b]pyridin-5-amine', 'CID 71466685', 'BCP32780', 'EX-A3778', 'AKOS040758772', 'AC-35680', 'MS-27881', 'HY-126225', 'CS-0100446', 'A934997', 'SJA710 6; SJA-710-6; SJA 710-6', 'SJA710-6', 'SJA710-6', '1397255-09-2']	438.085537	4.778240000000004	positive	mcebio	pluskal_mce_1D1_H24_id
MNPOBXLPCWFONX-UHFFFAOYSA-N	MNPOBXLPCWFONX	Clc1cccc(Cl)c1CSc1nnc(-c2ccc[nH]2)o1	Clc1cccc(Cl)c1CSc1nnc(-c2ccc[nH]2)o1	Dooku1	['Dooku1', '2253744-54-4', 'Dooku 1', '2-((2,6-Dichlorobenzyl)thio)-5-(1H-pyrrol-2-yl)-1,3,4-oxadiazole', '2-[(2,6-Dichlorobenzyl)thio)-5-(1H-pyrrol-2-yl)-1,3,4-oxadiazole', '2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-5-(1H-pyrrol-2-yl)-1,3,4-oxadiazole', '2-((2,6-Dichlorobenzyl)thio)-5-(1H-pyrrol-2-yl)-1,3,4- oxadiazole', 'Dooku-1', 'GTPL10112', 'EX-A6810', 's2953', 'AKOS040733007', 'BS-48242', 'HY-126010', 'CS-0090216', 'F76475', 'Z98928675', '2-((2,6-Dichlorobenzyl)thio)-5-(1H-pyrrol-2-yl)-1,3,4-', '2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(1H-pyrrol-2-yl)-1,3,4-oxadiazole', 'Dooku1', 'Dooku1', '2253744-54-4']	324.984338	4.121060000000003	positive	mcebio	pluskal_mce_1D1_H24_id
OCKHRKSTDPOHEN-BQYQJAHWSA-N	OCKHRKSTDPOHEN	COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1	COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1	HMN-214	['HMN-214', '173529-46-9', 'IVX-214', '(E)-4-(2-(N-((4-methoxyphenyl)sulfonyl)acetamido)styryl)pyridine 1-oxide', '94E9UR0RFR', '(E)-4-(2-(2-(N-Acetyl-N-((p-methoxyphenyl)sulfonyl)amino)phenyl)ethenyl)pyridine 1-oxide', '(E)-4-[2-[2-[N-acetyl-N-[(4-methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine 1-oxide', 'Acetamide, N-((4-methoxyphenyl)sulfonyl)-N-(2-((1E)-2-(1-oxido-4-pyridinyl)ethenyl)phenyl)-', 'Acetamide, N-[(4-methoxyphenyl)sulfonyl]-N-[2-[(1E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]-', 'HMN 214', 'UNII-94E9UR0RFR', 'HMN214', '(E)-4-[2-[2-[N-Acetyl-N-[(p-methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine 1-oxide', 'N-((4-Methoxyphenyl)sulfonyl)-N-(2-((1E)-2-(1-oxido-4-pyridinyl)ethenyl)phenyl)-acetamide', 'N-[(4-Methoxyphenyl)sulfonyl]-N-[2-[(1E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]-acetamide', 'OCKHRKSTDPOHEN-BQYQJAHWSA-N', 'MLS006011062', 'SCHEMBL5173713', 'SCHEMBL5173720', 'CHEMBL3991927', 'CHEBI:91440', 'BCPP000212', 'DTXSID701025981', 'EX-A1158', 'MFCD12756255', 'NSC800767', 's1485', 'AKOS027270086', 'BCP9000762', 'CCG-268936', 'CS-0202', 'NSC-800767', '(E)-4-(2-(2-(N-Acetyl-N-(4-methoxybenzenesulfonyl)amino)stilbazole)) 1-oxide', 'AC-32847', 'AS-74407', 'HY-12045', 'SMR004702854', 'SW219842-1', 'A811525', 'SR-03000003276', 'SR-03000003276-1', 'BRD-K70511574-001-01-0', 'Q27271675', '4-[(1E)-2-{2-[N-(4-methoxybenzenesulfonyl)acetamido]phenyl}ethenyl]pyridin-1-ium-1-olate', 'Acetamide, N-((4-methoxyphenyl)sulfonyl)-N-(2-(2-(1-oxido-4-pyridinyl)ethenyl)phenyl)-, (E)-', 'N-(4-methoxyphenyl)sulfonyl-N-[2-[(E)-2-(1-oxidanidylpyridin-1-ium-4-yl)ethenyl]phenyl]ethanamide', 'N-(4-methoxyphenyl)sulfonyl-N-[2-[(E)-2-(1-oxido-4-pyridin-1-iumyl)ethenyl]phenyl]acetamide', 'N-(4-methoxyphenyl)sulfonyl-N-[2-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide', 'HMN-214', 'HMN-214', '173529-46-9']	424.109293	2.18035	both	mcebio	pluskal_mce_1D1_H24_id
PEMUGDMSUDYLHU-ZEQRLZLVSA-N	PEMUGDMSUDYLHU	C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2c4c(Cl)cccc4ccc2)C3)CC1CC#N	C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c4c(Cl)cccc4ccc2)C3)C[C@@H]1CC#N	MRTX849	['MRTX849', 'Adagrasib', '2326521-71-3', 'MRTX-849', 'KRAZATI', 'Kras G12C inhibitor MRTX849', '8EOO6HQF8Y', 'Adagrasib [USAN]', 'UNII-8EOO6HQF8Y', '2-((S)-4-(7-(8-Chloronaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1-(2-fluoroacryloyl)piperazin-2-yl)acetonitrile', '2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile', '2-Piperazineacetonitrile, 4-(7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-(((2S)-1-methyl-2-pyrrolidinyl)methoxy)pyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2S)-', '2-Piperazineacetonitrile, 4-[7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2S)-', 'compound 20 (PMID: 32250617)', 'compound 20 [PMID: 32250617]', '2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile', 'MFCD32263433', '2-((S)-4-(7-(8-chloronaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoroacryloyl)piperazin-2-yl)acetonitrile', 'ADAGRASIB [INN]', 'ADAGRASIB [WHO-DD]', 'MRTX 849', 'CHEMBL4594350', 'SCHEMBL20974691', 'GTPL10888', 'DTXSID801336759', 'BCP31538', 'EX-A3258', 'MRTX-849; MRTX 849', 'BDBM50539763', 'NSC831453', 's8884', 'WHO 11519', 'AKOS037648997', 'AT23561', 'NSC-831453', 'AC-35659', 'BM177692', 'BS-16211', 'HY-130149', 'CS-0105265', 'A936721', 'EN300-26953032', 'Z4145344023', '((2S)-4-(7-(8-CHLORONAPHTHALEN-1-YL)-2-(((2S)-1- METHYLPYRROLIDIN-2-YL)METHOXY)-5,6,7,8- TETRAHYDROPYRIDO(3,4-D)PYRIMIDIN-4-YL)-1-(2-FLUOROPROP2-ENOYL)PIPERAZIN-2-YL)ACETONITRILE', '((2S)-4-(7-(8-CHLORONAPHTHALEN-1-YL)-2-(((2S)-1-METHYLPYRROLIDIN-2-YL)METHOXY)-5,6,7,8-TETRAHYDROPYRIDO(3,4-D)PYRIMIDIN-4-YL)-1-(2-FLUOROPROP2-ENOYL)PIPERAZIN-2-YL)ACETONITRILE', '[(2S)-4-[7-(8-Chloro-1-naphthyl)-2-{[(2S)-1-methyl-2-pyrrolidinyl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroacryloyl)-2-piperazinyl]acetonitrile', 'MRTX849', 'MRTX849', '2326521-71-3']	603.252479	2.971510000000001	positive	mcebio	pluskal_mce_1D1_H24_id
WCILOMUUNVPIKQ-UHFFFAOYSA-N	WCILOMUUNVPIKQ	CCOC(=O)c1cc(CNCC(=O)N(CC)CCN(C)C)ncc1	CCOC(=O)c1cc(CNCC(=O)N(CC)CCN(C)C)ncc1	KDM5-C70	['KDM5-C70', '1596348-32-1', 'ethyl 2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinate', 'KDM5-C70(KDM5inhibitorC70)', '4288BE400F', 'Ethyl 2-[({2-[(2-(dimethylamino)ethyl)(ethyl)amino]-2-oxoethyl}amino)methyl]isonicotinate', '4-Pyridinecarboxylic acid, 2-(((2-((2-(dimethylamino)ethyl)ethylamino)-2-oxoethyl)amino)methyl)-, ethyl ester', 'ethyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate', 'KDOAM 21', 'CHEMBL3786593', 'SCHEMBL15637431', 'UNII-4288BE400F', 'WCILOMUUNVPIKQ-UHFFFAOYSA-N', 'BDBM191599', 'EX-A1651', 'AKOS037651994', 'NCGC00371443-03', 'AC-36779', 'HY-120400', 'CS-0077883', 'ethyl 2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinate (KDM5-C70)', 'Ethyl 2-{[({[2-(dimethylamino)ethyl](ethyl)carbamoyl}methyl)amino]methyl}pyridine-4-carboxylate', 'KDM5-C70', 'KDM5-C70', '1596348-32-1']	336.216141	0.6485800000000017	positive	mcebio	pluskal_mce_1D1_H24_id
GRVNJOGSEQKVQW-AVGNSLFASA-N	GRVNJOGSEQKVQW	Cn1cncc1CC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O	Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	A-42872 (TFA)	['A-42872 (TFA)', 'pGlu-3CH3-His-Pro-NH2', 'SCHEMBL9719678', '(S)-N-((S)-1-((S)-2-Carbamoylpyrrolidin-1-yl)-3-(1-methyl-1H-imidazol-5-yl)-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide', 'PGlu-3-methyl-His-Pro-NH2 (TFA)', 'PGlu-3-methyl-His-Pro-NH2 TFA', 'A-42872 TFA', 'HY-107380A', 'MS-29114', 'CS-0108141', 'A-42872 (TFA)', 'PGlu-3-methyl-His-Pro-NH2 (TFA)', None]	376.185903	-1.852409999999996	both	mcebio	pluskal_mce_1D1_H24_id
SKDKFLFSBDYEDO-WOUKDFQISA-N	SKDKFLFSBDYEDO	N#Cc1cn(C2OC(CO)C(O)C2O)c2c1c(=O)[nH]cn2	N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]cn2	Jaspamycin	['Jaspamycin', '7-cyano-7-deazainosine', '22242-96-2', '7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile', '7-CN-7-C-Ino', 'CHEMBL3799761', 'AKOS040733491', 'MS-24173', 'HY-111759', 'CS-0090793', '7CI', '4-Hydroxy-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile', 'Jaspamycin', 'Jaspamycin', '22242-96-2']	292.080769	-1.3754600000000003	both	mcebio	pluskal_mce_1D1_H24_id
AZAANWYREOQRFB-SETSBSEESA-N	AZAANWYREOQRFB	O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2	O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cc2c(cc1)C[C@]1(C2)C(=O)Nc2c1cccn2	MK-3207	"['MK-3207', '957118-49-9', 'MK3207', 'MK 3207', 'UNII-5C44M1QYCC', '5C44M1QYCC', 'CHEMBL1910936', '957118-49-9 (free base)', ""2-((8R)-8-(3,5-Difluorophenyl)-10-oxo-6,9-diazaspiro(4.5)dec-9-yl)-N-((2R)-2'-oxo-1,1',2',3-tetrahydrospiro(indene-2,3'-pyrrolo(2,3-b)pyridin)-5-yl)acetamide"", ""2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide"", ""6,9-Diazaspiro(4.5)decane-9-acetamide, 8-(3,5-difluorophenyl)-10-oxo-N-((2R)-1,1',2',3-tetrahydro-2'-oxospiro(2H-indene-2,3'-(3H)pyrrolo(2,3-b)pyridin)-5-yl)-, (8R)-"", 'SCHEMBL992191', 'DTXSID00241931', 'BCP02225', 'BDBM50356282', 'BCP9000934', 'CS-1449', 'DB12424', 'NCGC00346546-01', ""2-((R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl)-N-((R)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-5-yl)acetamide"", 'HY-10301', 'MS-30150', 'NS00072557', 'Q27261818', '2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2-oxospiro[1,3-dihydroindene-2,3-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide', '957116-20-0', 'MK-3207 (Hydrochloride)', 'MK-3207 Hydrochloride', 'MK-3207 HCl', ""2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide;hydrochloride"", ""2-((R)-8-(3,5-Difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl)-N-((R)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-Pyrrolo[2,3-b]pyridin]-5-yl)acetamide hydrochloride"", ""(8R)-8-(3,5-Difluorophenyl)-10-oxo-n-[(2r)-1,1',2',3-tetrahydro-2'-oxospiro[2h-indene-2,3'-[3h]pyrrolo[2,3-b]pyridin]-5-yl]-6,9-diazaspiro[4.5]decane-9-acetamide hydrochloride"", 'SCHEMBL1274245', 'DTXSID20678821', 'BCP27622', 'BCP9000939', 'CS-0351', 'AS-78194', 'HY-10302', 'A920396', ""2-[(8R)-8-(3,5-Difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-5-yl]acetamide--hydrogen chloride (1/1)"", 'MK-3207', 'MK-3207 (Hydrochloride)', '957116-20-0']"	557.223846	2.79284	both	mcebio	pluskal_mce_1D1_H24_id
DRSZMILOMUPIBJ-UHFFFAOYSA-N	DRSZMILOMUPIBJ	CNc1nc(-c2ccccn2)cc(NCc2c(Cl)cc(NS(C)(=O)=O)cc2)n1	CNc1nc(-c2ccccn2)cc(NCc2c(Cl)cc(NS(C)(=O)=O)cc2)n1	1621175-65-2	['1621175-65-2', 'TC-G-1008', 'GPR39-C3', 'N-(3-Chloro-4-(((2-(methylamino)-6-(pyridin-2-yl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide', 'TC-G 1008', 'CHEMBL3342358', 'N-[3-Chloro-4-[[[2-(methylamino)-6-(2-pyridinyl)-4-pyrimidinyl]amino]methyl]phenyl]methanesulfonamide', 'C18H19ClN6O2S', 'SCHEMBL24414683', 'BCP18836', 'EX-A1975', 'WPC17565', 'BDBM50030788', 'MFCD30182283', 's6759', 'AKOS025147352', 'CS-7518', 'NCGC00384191-01', 'AC-35393', 'BS-15874', 'TC-G-1008 (GPR39-C3)', 'HY-103007', 'D80682', 'N-[3-chloro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide', 'A16364', '1621175-65-2', 'TC-G-1008', '1621175-65-2']	418.097873	1.64074	both	mcebio	pluskal_mce_1D1_H24_id
NJQVSLWJBLPTMD-GFCCVEGCSA-N	NJQVSLWJBLPTMD	CC(C)(C)C(=O)N1N=CCC1c1ccccc1	CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccc1	GSK962	"['GSK962', '2049872-86-6', ""GSK'962"", 'CHEMBL4442060', '2,2-Dimethyl-1-(5(R)-phenyl-4,5-dihydro-pyrazol-1-yl)-propan-1-one', '(R)-2,2-Dimethyl-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propan-1-one', '2,2-dimethyl-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one', 'SCHEMBL18248356', 'EX-A4785', 'ZGD87286', 'BDBM50513014', 'AKOS040741822', 'MS-23315', 'HY-103028', 'CS-0023323', 'GSK962', 'GSK962', '2049872-86-6']"	230.141913	2.937190000000001	positive	mcebio	pluskal_mce_1D1_H24_id
PAWIYAYFNXQGAP-UHFFFAOYSA-N	PAWIYAYFNXQGAP	Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21	Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21	QUISINOSTAT	['QUISINOSTAT', '875320-29-9', 'JNJ-26481585', 'N-Hydroxy-2-(4-((((1-methyl-1H-indol-3-yl)methyl)amino)methyl)piperidin-1-yl)pyrimidine-5-carboxamide', 'JNJ26481585', 'JNJ 26481585', '9BJ85K1J8S', 'Quisinostat (JNJ-26481585)', 'N-hydroxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, N-hydroxy-2-(4-((((1-methyl-1H-indol-3-yl)methyl)amino)methyl)-1-piperidinyl)-', 'N-Hydroxy-2-(4-((((1-methyl-1H-indol-3-yl)methyl)amino)-methyl)piperidin-1-yl)pyrimidine-5-carboxamide', '2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide', 'Quisinostat [USAN]', 'Quisinostat [USAN:INN]', 'UNII-9BJ85K1J8S', 'GOK', 'N-Hydroxy-2-[4-({[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)piperidin-1-yl]pyrimidine-5-carboxamide', 'QUISINOSTAT [INN]', 'Quisinostat (USAN/INN)', 'QUISINOSTAT [WHO-DD]', 'MLS006011096', 'GTPL7503', 'SCHEMBL2360460', 'CHEMBL2105763', 'CHEBI:94771', 'DTXSID90236376', 'JNJ 26481585 dihydrochloride', 'HMS3654M19', 'HMS3747E21', 'BCP01811', 'BDBM50105327', 'MFCD17010272', 'NSC759657', 'AKOS016004011', 'BCP9000803', 'CS-5065', 'DB12985', 'NSC-759657', 'SB16528', 'NCGC00346487-01', 'NCGC00346487-04', 'AC-27415', 'AS-16361', 'HY-15433', 'N-Hydroxy-2-(4-((((1-methyl-1H-indol-3-yl)methyl)amino)methyl)piperidin-1-yl)pyrimidine-5-carboxamid', 'N-hydroxy-2-(4-(((1-methyl-1H-indol-3-yl)methylamino)methyl)piperidin-1-yl)pyrimidine-5-carboxamide', 'SMR004702884', 'FT-0700499', 'NS00072160', 'SW219796-1', 'D10321', 'A862539', 'Q7272620', 'BRD-K83837640-001-01-4', 'N-hydroxy-2-(4-(((1-methyl-1H-indol-3-yl)methylamino)methyl)piperidin-1-yl)pyrimidine-5-carboxamide dihydrochloride', 'N-Hydroxy-2-[4-[[[(1-methyl-1H-indol-3-yl)methyl]amino]methyl]-1-piperidinyl]-5-pyrimidinecarboxamide', 'EC-000.2337', 'QUISINOSTAT', 'Quisinostat', '875320-29-9']	394.211724	1.1750500000000004	both	mcebio	pluskal_mce_1D1_I1_id
AOLOMULCAJQEIG-UHFFFAOYSA-N	AOLOMULCAJQEIG	COc1c(OC)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	COc1c(OC)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	4'-METHYLCHRYSOERIOL	"[""4'-METHYLCHRYSOERIOL"", '4712-12-3', ""5,7-Dihydroxy-3',4'-dimethoxyflavone"", ""Luteolin 3',4'-dimethyl ether"", ""Kampferol-3,4'-dimethyl ether"", 'NSC-128305', '2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one', 'NSC128305', '2-(3,4-dimethoxyphenyl)-5,7-dihydroxychromen-4-one', 'CHEMBL76426', '3FHI2X224O', ""Flavone, 5,7-dihydroxy-3',4'-dimethoxy-"", '4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-', ""3',4'-Dimethoxyluteolin"", 'NCIMech_000178', 'UNII-3FHI2X224O', ""3'-O-METHYLDIOSMETIN"", 'SCHEMBL2483636', ""Kampferol-3, 4'-dimethyl ether"", 'DTXSID80197043', 'AOLOMULCAJQEIG-UHFFFAOYSA-N', 'BDBM50252426', 'CCG-35363', 'LMPK12110831', 'AKOS040732326', 'NSC 128305', ""Flavone,7-dihydroxy-3',4'-dimethoxy-"", ""5,7-Dihydroxy-3', 4'-dimethoxyflavone"", ""5,7-dihydroxy-3',4'-dimethoxy flavone"", ""5,7-dihydroxy-4',5'-dimethoxy flavone"", 'MS-24607', 'NCI60_000644', 'PD011901', 'HY-112734', 'CS-0063122', '2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-chromen-4-one', '4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-5,7-dihydroxy-', '4H-1-Benzopyran-4-one, 2-(3, 4-dimethoxyphenyl)-5,7-dihydroxy-', '2-(3,4-DIMETHOXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE', ""4'-METHYLCHRYSOERIOL"", ""4'-Methylchrysoeriol"", '4712-12-3']"	314.079038	1.1302099999999995	both	mcebio	pluskal_mce_1D1_I1_id
XGCRLPUGFWHAGJ-UHFFFAOYSA-N	XGCRLPUGFWHAGJ	O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1c(F)cncc1	O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1c(F)cncc1	NFAT Transcription Factor Regulator	['NFAT Transcription Factor Regulator', '245747-71-1', 'NFAT Transcription Factor Regulator-1', 'N-[4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoropyridine-4-carboxamide', 'CHEMBL103517', 'SCHEMBL7324778', 'XGCRLPUGFWHAGJ-UHFFFAOYSA-N', 'AKOS040733851', 'MS-27232', 'HY-112778', 'CS-0063874', 'n-(4-(5-(difluoromethoxy)-3-(trifluoromethyl)-1h-pyrazol-1-yl)phenyl)-3-fluoroisonicotinamide', 'N-[4-[3-(Trifluoromethyl)-5-(difluoromethoxy)-1H-pyrazole-1-yl]phenyl]-3-fluoropyridine-4-carboxamide', 'NFAT Transcription Factor Regulator', 'NFAT Transcription Factor Regulator-1', '245747-71-1']	416.070795	3.1364500000000017	both	mcebio	pluskal_mce_1D1_I1_id
ZZKNRXZVGOYGJT-VKHMYHEASA-N	ZZKNRXZVGOYGJT	O=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O	O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O	Sparfosic acid	['Sparfosic acid', 'PALA', '51321-79-0', 'n-(phosphonacetyl)-l-aspartic acid', 'N-(Phosphonoacetyl)-L-aspartic acid', 'Sparfosic Acid [INN]', 'Sparfosic', '(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid', 'L-ASPARTIC ACID, N-(PHOSPHONOACETYL)-', 'phosphonoacetyl-l-aspartic acid', '(2-Phosphonoacetyl)-L-aspartic acid', '78QVZ7RG8L', 'l-aspartic acid, n-(2-phosphonoacetyl)-', 'NSC-224131', 'n-phosphonacetyl-l-aspartic acid', 'NSC 224131', 'Acido sparfosico', 'Acide sparfosique', 'NCI 224131', 'Acidum sparfosicum', 'N-Phosphonacetyl-L-aspartate', 'Phosphonacetyl-L-aspartic acid', 'Acide sparfosique [INN-French]', 'Acido sparfosico [INN-Spanish]', 'Acidum sparfosicum [INN-Latin]', 'CI-882', 'N-(Phosphonoacetyl)-asparaginsaeure', 'UNII-78QVZ7RG8L', 'NCIMech_000444', 'USNUS-08', 'SCHEMBL59449', 'CHEMBL504802', 'SPARFOSIC ACID [MART.]', 'DTXSID80199325', '1d09', '1q95', 'AKOS040746365', 'DB03459', 'HY-112732', 'CS-0063103', 'NS00068669', 'EN300-6486863', '(2S)-2-(2-PHOSPHONOACETAMIDO)BUTANEDIOIC ACID', 'BRD-K00766422-001-01-9', 'Q10851798', '70962-66-2', 'Sparfosic acid (trisodium)', 'HY-112732B', 'CS-0114053', 'Sparfosic acid', 'Sparfosic acid (trisodium)', '70962-66-2']	255.014403	-1.7917999999999998	negative	mcebio	pluskal_mce_1D1_I1_id
AHCYOTLTLQTPSU-UHFFFAOYSA-N	AHCYOTLTLQTPSU	CCCCOc1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1	CCCCOc1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1	VU 0357121	['VU 0357121', '433967-28-3', '4-butoxy-N-(2,4-difluorophenyl)benzamide', 'VU0357121', 'CHEMBL2151790', 'VU-0357121(VU0357121)', 'VU-0357121', 'Cambridge id 6991768', 'MLS006011793', 'GTPL6399', 'DTXSID10367833', 'EX-A195', 'HMS3656J10', 'HMS3884B18', 'BCP04788', 'BDBM50392425', 'MFCD03243692', 's2795', 'AKOS005405512', 'AM81242', 'CCG-267522', 'CS-0795', 'MG-0014', 'NCGC00346706-01', 'NCGC00346706-03', 'NCGC00346706-07', 'AC-32758', 'HY-15393', 'SMR004703483', 'FT-0687309', 'SW219666-1', 'VU0 357121', 'Benzamide, 4-butoxy-N-(2,4-difluorophenyl)-', 'VU0357121, >=98% (HPLC)', 'A872704', 'Q27089180', 'STK141753', 'DA-42445', 'VU 0357121', 'VU 0357121', '433967-28-3']	305.122735	3.498270000000001	positive	mcebio	pluskal_mce_1D1_I1_id
IUGRBTCJEYEDIY-VZUCSPMQSA-N	IUGRBTCJEYEDIY	N#CC(=Cc1cc2c(cc1)oc(=O)[nH]2)C(=O)c1cc(O)c(O)cc1	N#C/C(=C\c1cc2c(cc1)oc(=O)[nH]2)C(=O)c1cc(O)c(O)cc1	AGL-2263	['AGL-2263', '638213-98-6', '(E)-2-(3,4-dihydroxybenzoyl)-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile', 'AGL 2263', 'SCHEMBL16971038', 'SCHEMBL16971042', 'HSCI1_000306', 'AKOS040741056', 'MS-24770', 'HY-112720', 'CS-0062886', 'AGL-2263', 'AGL-2263', '638213-98-6']	322.058971	1.7594100000000004	missing	mcebio	pluskal_mce_1D1_I1_id
VFTRKSBEFQDZKX-UHFFFAOYSA-N	VFTRKSBEFQDZKX	c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1	c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1	3,3'-Diindolylmethane	"[""3,3'-Diindolylmethane"", '1968-05-4', 'diindolylmethane', 'di(1H-indol-3-yl)methane', ""3,3'-Methylenebis-1H-indole"", ""3,3'-Methylenediindole"", 'DIM', ""1H-Indole, 3,3'-methylenebis-"", 'ARUNDINE', '3-(1H-indol-3-ylmethyl)-1H-indole', '3,3-Diindolylmethane', ""3,3'-Di-indolylmethane"", 'Plant Indole', ""3,3'-methylenebis(1H-indole)"", 'Di(3-indolyl)methane', ""3,3'-methanediylbis(1H-indole)"", 'MFCD00195766', 'SSZ9HQT61Z', 'bis-1H-indol-3-ylmethane', 'CHEBI:50182', 'HB 236', '3,3,-diindolylmethane', '3,3 inverted exclamation marka-Diindolylmethane', '3-Diindolyl methane', ""3,3'-Diindolymethane"", 'Diidolylmethane', 'Infemin', 'CCRIS 5806', '33diindolylmethyle', 'Di-3-indolylmethane', 'NSC708486', '3-3-diindolylmethane', ""33'-Diindolylmethane"", 'Spectrum2_001711', 'Spectrum3_001989', 'Spectrum5_001955', 'UNII-SSZ9HQT61Z', 'DIM;Arundine;HB 236', 'CBiol_001839', 'Oprea1_472633', 'Oprea1_740951', 'BSPBio_001290', 'BSPBio_003589', 'CBDivE_010856', 'KBioGR_000010', 'KBioSS_000010', 'MLS006011847', 'SCHEMBL325162', 'SPECTRUM1505331', 'SPBio_001722', ""3,3'-di(indol-3-yl)methane"", 'BML3-F11', 'CHEMBL446452', ""3,3'-Diindolylmethane (DIM)"", 'DIINDOLYLMETHANE [VANDF]', 'DTXSID8037047', 'GTPL11208', 'KBio2_000010', 'KBio2_002578', 'KBio2_005146', 'KBio3_000019', 'KBio3_000020', 'KBio3_003002', 'Bio1_000125', 'Bio1_000614', 'Bio1_001103', 'Bio2_000010', 'Bio2_000490', ""DIINDOLYLMETHANE, 3,3'-"", 'HMS1361A12', 'HMS1791A12', 'HMS1989A12', 'HMS3402A12', ""3,3'-diindolylmethane, AldrichCPR"", 'BCP00470', 'CCG-39861', 'GR-207', 'HSCI1_000069', 's4728', 'AKOS003627372', 'AM84671', 'CS-1652', 'DB11875', 'KS-5266', 'NSC-708486', 'SB16901', 'IDI1_033760', ""3,3'-DIINDOLYLMETHANE [WHO-DD]"", 'NCGC00095348-01', 'NCGC00095348-02', 'NCGC00095348-03', 'NCGC00095348-04', 'NCGC00095348-05', 'NCGC00095348-06', 'NCGC00095348-07', '3-[(1H-indol-3-yl)methyl]-1H-indole', 'AC-11611', 'HY-15758', 'NCI60_038418', 'SMR001828114', 'SY038972', ""3,3'-Diindolylmethane, >=98% (HPLC)"", ""3,3'-Diindolylmethane, analytical standard"", 'FT-0614061', 'M1399', 'NS00026401', 'A15023', 'D-3720', 'EN300-1717487', 'Q4634053', 'BRD-K37846922-001-05-2', 'BRD-K37846922-001-06-0', 'BRD-K37846922-001-09-4', 'Z56791159', 'ACT06989', 'ALBB-016048', 'STK263696', 'DB-011102', 'A16321', 'DIM; Arundine; HB 236', ""3,3'-Diindolylmethane"", ""3,3'-Diindolylmethane"", '1968-05-4']"	246.115698	3.273740000000001	missing	mcebio	pluskal_mce_1D1_I1_id
LBOJYSIDWZQNJS-JKSUJKDBSA-N	LBOJYSIDWZQNJS	CC12NC(Cc3ccccc31)c1ccccc12	C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12	Dizocilpine, (-)-	['Dizocilpine, (-)-', '(-)-dizocilpine', '2V2JET5YTL', 'Dizocilpine (-)-form [MI]', '(1R,9S)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene', '(+)-5-Methyl-10,11- dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imine maleate)', '5H-Dibenzo(a,d)cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5R,10S)-', 'dizocilpine-(-)', 'MK-801(Dizocilpine)', 'Prestwick0_000935', 'Prestwick1_000935', 'Prestwick2_000935', 'Prestwick3_000935', 'UNII-2V2JET5YTL', 'BSPBio_000870', 'SPBio_003039', 'BPBio1_000958', 'CHEMBL132153', 'SCHEMBL4029994', 'CHEBI:94547', 'DTXSID901018023', 'HMS3267G17', 'AB00514720', 'BRD-K23163214-050-03-7', 'Q27166385', '121917-57-5', '(-)-Dizocilpine (maleate)', '(-)-MK 801 Maleate', '(-)-MK 801 hydrogen maleate', '(-)-MK-801 MALEATE', 'Dizocilpine maleate, (-)-', '(-)-MK 801 (Maleate)', '(-)-dizocilpine maleate', 'EF13O02IV0', '(-)-MK 801', '77086-19-2', '(5R,10S)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene maleate', 'C16H15N.C4H4O4', '(5R,10S)-(-)-5-Methyl-10,11-dihydro -5H-dibenzo[a,d]cylcohepten-5,10-imine maleate', 'UNII-EF13O02IV0', 'MK 801 Maleate', 'MLS000859982', '()-MK-801 hydrogen maleate', 'CHEMBL465477', 'SCHEMBL4842676', 'EX-A567', '(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene maleate', 'HMS1570L12', 'HMS2097L12', 'HMS2233J12', 'HMS3411L08', 'HMS3675L08', 'HMS3714L12', 'HMS3884F20', 'AMY40905', 'HB0003', 'HY-15084A', 's2857', 'AKOS024458713', 'CCG-220935', 'CS-3784', 'AS-76453', 'SMR000326841', 'M-230', '(-)-MK-801 hydrogen maleate, >=98% (HPLC)', 'A865365', 'SR-01000597820', 'SR-01000597820-1', 'Q27277143', '(5R,10S)-(-)-5-Methyl-10,11-dihydro-5H-dibenzo[a,d]cylcohepten-5,10-imine maleate', '(5S,10R)-(+)-5-Methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imine maleate.', '(Z)-but-2-enedioic acid;(1R,9S)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene', '5H-DIBENZO(A,D)CYCLOHEPTEN-5,10-IMINE, 10,11-DIHYDRO-5-METHYL-, (5R,10S)-, (Z)-2-BUTENEDIOATE (1:1)', '(-)-MK-801 (maleate)', 'Dizocilpine, (-)-', '(-)-Dizocilpine (maleate)', '121917-57-5']	221.120449	2.9316600000000017	positive	mcebio	pluskal_mce_1D1_I1_id
QQLKULDARVNMAL-UHFFFAOYSA-N	QQLKULDARVNMAL	C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1	C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1	Icotinib	['Icotinib', '610798-31-7', 'Conmana', 'BPI-2009', 'N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine', 'CHEMBL2087361', 'BPI2009', '9G6U5L461Q', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine', '(1,4,7,10)Tetraoxacyclododecino(2,3-g)quinazolin-4-amine, N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-', 'N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine', 'Lcotinib', 'UNII-9G6U5L461Q', 'C22H21N3O4', 'icotinib,BPI-2009H', 'ICOTINIB [WHO-DD]', 'GTPL7641', 'SCHEMBL5843603', 'DTXSID20209952', 'EX-A306', 'QQLKULDARVNMAL-UHFFFAOYSA-N', 'HMS3651F12', '4-((3-ethynylphenyl)amino)-6,7-benzo-12-crown-4-quinazoline', 'BCP21716', 'BPI 2009', 'BDBM50391089', 'HY-15164A', 'MFCD22124501', 'NSC800770', 's2922', 'AKOS030231301', 'CCG-264757', 'DB11737', 'NSC-800770', 'SB16602', 'NCGC00386224-06', 'AC-32044', 'AS-55948', 'FT-0701617', 'NS00072579', 'SW219698-1', 'D11251', 'A868809', 'Q16868421', '(3-Ethynyl-phenyl)(7,8,10,11,13,14-hexahydro-6,9,12,15-tetraoxa-1,3-diazacyclododeca[b]naphthalen-4-yl)-amine', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.0^{14,19]icosa-1(12),13,15,17,19-pentaen-18-amine', 'DA-33567', 'Icotinib', 'Icotinib', '610798-31-7']	391.153206	0.9899299999999998	both	mcebio	pluskal_mce_1D1_I1_id
QJFSABGVXDWMIW-UHFFFAOYSA-N	QJFSABGVXDWMIW	CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	863031-21-4	"['863031-21-4', 'Azilsartan medoxomil', 'Edarbi', 'TAK 491', 'TAK-491', 'Ipreziv', 'Azilsartan kamedoxomil', 'Azilsartan medoxomil [USAN]', 'LL0G25K7I2', ""1-[[2'-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]Methyl]-2-ethoxy-1H-benziMidazole-7-carboxylic acid (5-Methyl-2-oxo-1,3-dioxol-4-yl)Methyl ester"", 'CHEBI:68845', 'AR-14', 'Azilsartan medoxomil (USAN)', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate', ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1-benzimidazole-7-carboxylate"", '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate', ""1H-Benzimidazole-7-carboxylic acid, 1-((2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)methyl)-2-ethoxy-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester"", 'UNII-LL0G25K7I2', 'Azilsartan medoxomil [USAN:INN]', 'azilsartan-medoxomil', 'azilsartan medoxomilo', 'Azilsartan (medoxomil)', 'azilsartanum medoxomilum', 'SCHEMBL683374', 'GTPL6900', 'TAK491', 'CHEMBL2028661', 'AMY4364', 'AMY4365', 'AZILSARTAN MEDOXOMIL [MI]', 'DTXSID10235482', 'Azilsartan Medoxomil (TAK-491)', 'AZILSARTAN MEDOXOMIL [INN]', 'HMS3651H18', 'BCP03898', 'AZILSARTAN MEDOXOMIL [VANDF]', 'AZILSARTAN MEDOXOMIL [MART.]', 'MFCD19443688', 's3057', 'AZILSARTAN MEDOXOMIL [WHO-DD]', 'AKOS007930700', 'CCG-270084', 'CS-1369', 'DB08822', 'SB19560', 'AS-57282', 'AZILSARTAN MEDOXOMIL [ORANGE BOOK]', 'HY-14736', 'FT-0689999', 'SW219494-1', 'A16420', 'D08067', 'AB01566809_01', 'EN300-7358109', 'A855148', 'Q1087888', 'W-203965', ""(5-METHYL-2-OXO-1,3-DIOXOL-4-YL)METHYL 2-ETHOXY-1-((2'-(5-OXO-2,5-DIHYDRO-1,2,4-OXADIAZOL-3-YL)BIPHENYL-4-YL)METHYL)-1H-BENZIMIDAZOLE-7-CARBOXYLATE"", ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4- oxadiazol-3-yl)biphenyl-2-yl)methyl)-1H-benzo(d)imidazole-7-carboxylate"", ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylate"", ""(5-Methyl-2-Oxo-1,3-Dioxol-4-Yl)Methyl 2-Ethoxy-1-{[2'-(5-Oxo-4,5-Dihydro-1,2,4-Oxadiazol-3 -Yl)Biphenyl-4-Yl]Methyl}-1H-Benzimidazole-7-Carboxylate"", ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylate"", '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-+oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate', ""(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate"", ""1-[[2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl]-2-ethoxy-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester1H- Benzimidazole-7-carboxylic acid"", ""1-[[2'-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl]-2-ethoxy-1H-benzimidazole-7-carboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl"", ""2-Ethoxy-1-[[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazole-3-yl)-4-biphenylyl]methyl]-1H-benzoimidazole-7-carboxylic acid (5-methyl-2-oxo-1,3-dioxole-4-yl)methyl ester"", '863031-21-4', 'Azilsartan medoxomil', '863031-21-4']"	568.159414	4.635290000000004	both	mcebio	pluskal_mce_1D1_I1_id
CODBZFJPKJDNDT-UHFFFAOYSA-N	CODBZFJPKJDNDT	Cc1c(Nc2ncc3CC(=S)Nc4c(ccc(C(F)(F)F)c4)-c3n2)cc(CCCN(C)C)cn1	Cc1c(Nc2ncc3CC(=S)Nc4c(ccc(C(F)(F)F)c4)-c3n2)cc(CCCN(C)C)cn1	MLN0905	['MLN0905', '1228960-69-7', 'PLK1 Inhibitor', '2-[[5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione', '2-(5-(3-(DIMETHYLAMINO)PROPYL)-2-METHYLPYRIDIN-3-YLAMINO)-9-(TRIFLUOROMETHYL)-5H-BENZO[B]PYRIMIDO[4,5-D]AZEPINE-6(7H)-THIONE', 'MLN-0905', '2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-9-(trifluoromethyl)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thione', 'GTPL9402', 'SCHEMBL2255230', 'CHEMBL1945805', 'DTXSID30673165', 'BCP05348', 'EX-A2105', 'NSC767470', 's2898', 'AKOS026750606', 'CCG-269593', 'CS-1081', 'NSC-767470', 'PB23134', 'compound 12c [PMID: 22070629]', 'NCGC00386384-04', 'AC-32846', 'HY-15155', 'MS-29039', 'FT-0726524', '2-((5-(3-(dimethylamino)propyl)-2-methylpyridin-3-yl)amino)-9-(trifluoromethyl)-5,7-dihydro-6H-benzo[b]pyrimido[4,5-d]azepine-6-thione', '2-({5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-9-(trifluoromethyl)-5,7-dihydro-6H-pyrimido[5,4-d][1]-benzazepine-6-thione', 'MLN 0905', 'DA-47020', 'MLN0905', 'MLN0905', '1228960-69-7']	486.18135	3.658330000000002	positive	mcebio	pluskal_mce_1D1_I2_id
ZFLJHSQHILSNCM-UHFFFAOYSA-N	ZFLJHSQHILSNCM	c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1	c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1	Reversine	['Reversine', '656820-32-5', '2-(4-Morpholinoanilino)-6-cyclohexylaminopurine', 'CHEMBL188343', 'CHEBI:70723', 'C21H27N7O', 'N6-cyclohexyl-N2-(4-morpholinophenyl)-7H-purine-2,6-diamine', 'N6-cyclohexyl-N2-(4-morpholinophenyl)-9H-purine-2,6-diamine', 'Z499CLJ023', 'MFCD07784513', 'N~6~-Cyclohexyl-N~2~-(4-Morpholin-4-Ylphenyl)-9h-Purine-2,6-Diamine', 'N(6)-cyclohexyl-N(2)-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine', '2vgo', 'UNII-Z499CLJ023', 'AD5', 'IN1127', 'REVERSINE [MI]', 'MLS006010275', 'SCHEMBL1800790', 'DTXSID8041113', 'EX-A268', 'HMS3229N05', 'HMS3747M21', 'BCP07534', '6-N-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine', 'BDBM50170831', 'HSCI1_000387', 'N6-Cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-1H-purine-2,6-diamine', 's7588', 'Reversine, >=98% (HPLC), solid', 'AKOS025404909', 'AKOS026750224', 'CCG-268576', 'CS-1523', 'DB07340', 'SB19558', 'NCGC00165880-01', 'NCGC00165880-02', 'NCGC00165880-03', 'NCGC00165880-04', 'NCGC00165880-05', 'NCGC00165880-14', 'AC-32838', 'AS-56099', 'HY-14711', 'SMR004701345', 'FT-0699831', 'NS00069155', '2-(4-morpholinoanilino)-6-cyclohexylamino-purine', 'A867617', 'Q6138777', '2-(4-MORPHOLINOANILINO)-N6-CYCLOHEXYLADENINE', 'BRD-K77286328-001-01-1', '1H-Purine-2,6-diamine, N6-cyclohexyl-N2-(4-(4-morpholinyl)phenyl)-', 'N*6*-Cyclohexyl-N*2*-(4-morpholin-4-yl-phenyl)-9H-purine-2,6-diamine', 'N6-cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-1H-purine-2, 6-diamine', 'N6-cyclohexyl-N2-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine', 'DA-41767', 'A13250', 'Reversine', 'Reversine', '656820-32-5']	393.227708	1.7268399999999993	both	mcebio	pluskal_mce_1D1_I2_id
FEVBKJITJDHASC-UHFFFAOYSA-N	FEVBKJITJDHASC	FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1	FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1	GS967	['GS967', '1262618-39-2', '6-(4-(trifluoromethoxy)phenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine', 'GS-967', '6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine', 'CHEMBL3809595', 'GS967(GS-458967)', '1,2,4-Triazolo[4,3-a]pyridine, 6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-', '6-(4-(Trifluoromethoxy)phenyl)-3-(trifluoromethyl)(1,2,4)triazolo(4,3-a)pyridine', '6-(4-Trifluoromethoxy-phenyl)-3-trifluoromethyl-[1,2,4]triazolo[4,3-a]pyridine', 'GS-458967', 'SCHEMBL937066', 'C14H7F6N3O', 'GTPL9858', 'EX-A652', 'HMS3886A19', 'BCP14893', 'BDBM50173134', 'MFCD28385879', 's5274', 'AKOS026750327', 'CCG-267995', 'CS-3791', 'NCGC00408812-01', 'AC-35871', 'AS-35319', 'GS458967', 'HY-12593', 'FT-0700151', 'J-690112', 'J3.583.990I', 'A14361', 'B0084-470831', 'GS967', 'GS967', '1262618-39-2']	347.049331	3.202350000000001	positive	mcebio	pluskal_mce_1D1_I2_id
AATXXTHMITUAOJ-UHFFFAOYSA-N	AATXXTHMITUAOJ	O=C(Nc1csc([N+](=O)[O-])c1)Nc1c(Cl)cccc1Cl	O=C(Nc1csc([N+](=O)[O-])c1)Nc1c(Cl)cccc1Cl	DFP00173	"['DFP00173', '672286-03-2', ""N-(2,6-dichlorophenyl)-N'-(5-nitro-3-thienyl)urea"", '1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea', 'MLS000851390', 'CHEMBL1442132', 'DTXSID701329723', 'HMS2783C13', 'DFP00173?', 'AKOS040732960', 'CCG-242921', 'MS-24996', 'SMR000457833', 'HY-126073', 'CS-0090372', 'DFP00173', 'DFP00173', '672286-03-2']"	330.958517	3.4652700000000003	missing	mcebio	pluskal_mce_1D1_I2_id
ICECVTFTHRPNOE-UHFFFAOYSA-N	ICECVTFTHRPNOE	COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1	COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1	1438638-83-5	['1438638-83-5', 'TAI-95', 'N-(4-{4-(5-(2-Methoxyethoxy)pyrazin-2-ylthio)-2,6-dimethylphenyl}thiazol-2-yl)isonicotinamide', 'N-[4-[4-[[5-(2-Methoxyethoxy)-2-pyrazinyl]thio]-2,6-dimethylphenyl]-2-thiazolyl]-4-pyridinecarboxamide', 'N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide', 'N-(4-(4-((5-(2-Methoxyethoxy)pyrazin-2-yl)thio)-2,6-dimethylphenyl)thiazol-2-yl)isonicotinamide', 'CHEMBL4776195', 'SCHEMBL14974750', 'ICECVTFTHRPNOE-UHFFFAOYSA-N', 'NSC789273', 'NSC-789273', 'N-(4-{4-(5-(2-Methoxyethoxyl)pyrazin-2-ylthio)-2,6-dimethylphenyl}thiazol-2-yl)isonicotinamide', '2250404-95-4', 'T-1101 (tosylate)', 'N-(4-(4-((5-(2-Methoxyethoxy)pyrazin-2-yl)thio)-2,6-dimethylphenyl)thiazol-2-yl)isonicotinamide 4-methylbenzenesulfonate', 'N-(4-(4-((5-(2-Methoxyethoxy)pyrazin-2-yl)thio)-2,6-dimethylphenyl)thiazol-2-yl)isonicotinamide4-methylbenzenesulfonate', 'N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;4-methylbenzenesulfonic acid', 'TAI-95 tosylate', 'T-1101 tosylate', 'CHEMBL4778964', 'MFCD32689635', 'HY-120356A', 'MS-31035', 'CS-0114318', 'D81500', 'TAI-95 (tosylate)', '1438638-83-5', 'T-1101 (tosylate)', '2250404-95-4']	493.124232	3.437450000000002	both	mcebio	pluskal_mce_1D1_I2_id
YOLTZIVRJAPVPH-MJLGCCKJSA-N	YOLTZIVRJAPVPH	Brc1cc2c(cc1C1Nc3ccccc3C3C=CCC31)OCO2	Brc1cc2c(cc1[C@@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]31)OCO2	1161002-05-6	['1161002-05-6', 'G15', '(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline', 'G-15', 'CHEMBL583543', '3H-Cyclopenta[c]quinoline, 4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-, (3aS,4R,9bR)-', '(3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline', '4-(6-Bromo-benzo[1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline', 'G15 Drug', '5DZD8Z9XMT', 'GTPL3320', 'SCHEMBL24203417', 'cid_3136844', 'Compound G15-GPR30 antagonist', 'G15 (GRB-G15)', 'EX-A5635', 'BDBM50303804', 's6651', 'AKOS040759122', 'AS-79986', 'HY-103449', 'CS-0027916', 'Q27077761', '(3AS,4R,9BR)-4-(6-BROMO-2H-1,3-BENZODIOXOL-5-YL)-3H,3AH,4H,5H,9BH-CYCLOPENTA[C]QUINOLINE', '(3aS)-4alpha-(5-Bromo-1,3-benzodioxole-6-yl)-3abeta,4,5,9bbeta-tetrahydro-3H-cyclopenta[c]quinoline', '1161002-05-6', 'G15', '1161002-05-6']	369.036441	3.589450000000002	positive	mcebio	pluskal_mce_1D1_I2_id
OPFTUNCRGUEPRZ-QLFBSQMISA-N	OPFTUNCRGUEPRZ	C=CC1(C)CCC(C(=C)C)CC1C(=C)C	C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C	BETA-ELEMENE	['BETA-ELEMENE', '515-13-9', '(-)-beta-Elemene', 'beta-Elemen', 'Levo-beta-elemene', '(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane', 'Elemene', '2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane', 'b-elemene', 'beta-Elemene, (-)-', 'CHEBI:62855', 'Levo-b-elemene', 'UNII-2QG8CX6LXD', '2QG8CX6LXD', '(-)-b-Elemene', '(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane', '33880-83-0', '(1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane', '(1S,2S,4R)-(-)-1-methyl-1-vinyl-2,4-diisopropenylcyclohexane', 'ELEMENE, (-)-BETA-', 'Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2S,4R)-', '(+/-)-beta-Elemene', '(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane', 'Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S-(1-alpha,2-beta,4-beta))-', '.beta.-Elemene', '1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane', 'Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2S,4R)-', 'EINECS 251-713-0', '(-)-.beta.-Elemene', 'b-Elemen', '(-)-bete-elemene', 'E- .beta.-Elemene', 'Beta elemene [WHO-DD]', 'Epitope ID:153551', 'Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-', '(1S,2S,4R)-beta-elemene', 'Levo-b-elemene(-)-b-Elemene', 'CHEMBL448502', 'CHEBI:62854', 'DTXSID40865690', 'DTXSID60881211', 'SDP-111', 'Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1alpha,2beta,4beta)-', 'OPFTUNCRGUEPRZ-QLFBSQMISA-N', '?-Elemene (10mg/ml in ethanol)', 'ELEMENE, (-)-.BETA.-', 's6957', 'AKOS028108977', '(-)-beta-Elemene, analytical standard', 'AS-82909', 'HY-107324', 'CS-0028143', 'NS00096333', 'C17094', 'E79113', 'EN300-1709739', 'Q27132237', 'rel-(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane', 'rel-(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane', '(1alpha,2beta,4beta)-1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)cyclohexane', 'β-Elemene', '(-)-β-Elemene; Levo-β-elemene', 'BETA-ELEMENE', 'β-Elemene', '515-13-9']	204.187801	4.747200000000005	missing	mcebio	pluskal_mce_1D1_I2_id
AXJQVVLKUYCICH-UHFFFAOYSA-N	AXJQVVLKUYCICH	CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1	CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1	362519-49-1	"['362519-49-1', '(+/-)-SLV 319', ""3-(4-Chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide"", '((plusmn))-SLV319', '( inverted exclamation markA)-SLV319', '( inverted exclamation markA)-Ibipinabant', '(+/-)-Ibipinabant', 'CHEMBL158784', '(+/-)-SLV319', ""3-(4-Chlorophenyl)-N-[(4-Chlorophenyl)sulfonyl]-4,5-dihydro-N'-methyl-4-phenyl-1H-pyrazole-1-carboximidamide"", ""5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N//'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide"", '(+/-)-SLV319;(+/-)-BMS6462', '()-Ibipinabant', '(R)-(+)-SLV 319', '(Inverted exclamation markA)-SLV319', 'RAC-IBIPINABANT', '( inverted exclamation markA)-SLV 319', 'BMS 646256; SLV 319;JD 5001;Ibipinabant', 'R-SLV319', 'SCHEMBL1315229', 'SCHEMBL14740149', 'BDBM29094', '(+/-)-SLV319(Ibipinabant)', 'DTXSID60457819', 'rac-(+/-)-SLV 319', 'HMS3650M14', 'BCP30069', 'EX-A3299', 'BDBM50230411', 'HY-14791A', 'ZB0029', 'AKOS024458248', 'AKOS037515616', 'CS-6430', '( inverted exclamation markA)-BMS6462', '( inverted exclamation markA)-SLV-319', ""5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide"", 'AC-35678', 'BS-17130', 'Boc Velpatasvir R Isomer (Methoxy Methyl)', '()-SLV319;()-BMS6462', 'D83785', 'A934981', 'SR-01000946306', 'SR-01000946306-1', ""(E)-3-(4-chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide"", ""(R)-(+)-3-(4-chlorophenyl)-N'-(4-chlorophenylsulfonyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide"", ""(S)-3-(4-chlorophenyl)-N-(4-chlorophenylsulfonyl)-N'-methyl-4-phenyl-4,5-dihydropyrazole-1-carboxamidine"", ""3-(4-chlorophenyl)-N''''''''-(4-chlorophenylsulfonyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide"", ""3-(4-chlorophenyl)-N'-(4-chlorophenylsulfonyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide"", '4-Chloro-N-[1-[3-(4-chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(E)-ylidene]-benzenesulfonamide', 'SLV319', '( inverted exclamation markA)-Ibipinabant;( inverted exclamation markA)-BMS646256', '(±)-Ibipinabant', '(±)-SLV319; (±)-BMS-646256', '362519-49-1', '(±)-Ibipinabant', '362519-49-1']"	486.068402	4.543770000000004	both	mcebio	pluskal_mce_1D1_I2_id
GDVRVPIXWXOKQO-UHFFFAOYSA-N	GDVRVPIXWXOKQO	O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1	O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1	RKI-1447	"['RKI-1447', '1342278-01-6', '1-(3-hydroxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea', 'RKI1447', 'F8GZ6C9MKZ', '1-[(3-Hydroxyphenyl)methyl]-3-(4-Pyridin-4-Yl-1,3-Thiazol-2-Yl)urea', '1-[(3-hydroxyphenyl)methyl]-3-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]urea', 'RKI 1447', ""N-((3-Hydroxyphenyl)methyl)-N'-(4-(4-pyridinyl)-2-thiazolyl)urea"", ""Urea, N-((3-hydroxyphenyl)methyl)-N'-(4-(4-pyridinyl)-2-thiazolyl)-"", '3twj', 'FD5032', 'compound 5g [PMID 23275831]', 'UNII-F8GZ6C9MKZ', 'GTPL8152', 'SCHEMBL2560201', 'CHEMBL3218011', 'EX-A238', 'US9221808, 1bo-Mes', 'US9221808, 1bo-HCl', 'BDBM199250', 'DTXSID501336679', 'HMS3653E17', 'US9221808, 1bo', 'BCP08076', 'MFCD26142658', 's7195', 'AKOS025405230', 'CCG-267765', 'CS-1632', 'SB19472', 'NCGC00371153-01', 'NCGC00371153-09', 'AC-32843', 'AS-55958', 'BR172011', 'HY-15755', 'FT-0700170', 'SW219877-1', 'A887942', 'Q27088558', '07R', 'DA-45906', 'RKI-1447', 'RKI-1447', '1342278-01-6']"	326.083747	1.95465	both	mcebio	pluskal_mce_1D1_I2_id
GIAVHGFPMPSIFI-UHFFFAOYSA-N	GIAVHGFPMPSIFI	O=C(O)c1c(I)c(O)c(I)cc1I	O=C(O)c1c(I)c(O)c(I)cc1I	3-Hydroxy-2,4,6-triiodobenzoic acid	['3-Hydroxy-2,4,6-triiodobenzoic acid', '53279-72-4', 'HTBA', '2,4,6-triiodo-3-hydroxybenzoic acid', 'Benzoic acid, 3-hydroxy-2,4,6-triiodo-', 'J4K8R33GPH', 'MFCD00020305', 'NSC-82352', 'C7H3I3O3', '3-Hydroxy-2,4,6-triiodobenzoicacid', 'NSC82352', 'EINECS 258-457-9', 'UNII-J4K8R33GPH', 'SCHEMBL126187', 'DTXSID70201401', 'BCP31460', 'NSC 82352', 'RB3061', 'AKOS005447542', 'AC-25831', 'AS-62178', 'HY-15919', 'SY023825', 'A7751', 'AM20040647', 'FT-0615801', 'NS00032703', '3-Hydroxy-2,4,6-triiodobenzoic acid (HTBA)', 'H-4600', 'J-610022', 'HTBA;2,4,6-triiodo-3-hydroxybenzoic acid;Benzoic acid, 3-hydroxy-2,4,6-triiodo-', 'STK374504', 'DB-050583', '3-Hydroxy-2,4,6-triiodobenzoic acid', 'HTBA', '53279-72-4']	515.721638	2.38708	negative	mcebio	pluskal_mce_1D1_I2_id
AFJRDFWMXUECEW-LBPRGKRZSA-N	AFJRDFWMXUECEW	Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)NC(CN)Cc2cc(F)ccc2)c1	Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1	Afuresertib	['Afuresertib', '1047644-62-1', 'GSK-2110183', 'GSK2110183C', 'Afuresertib [USAN]', 'ASB183', 'ASB-183', 'GSK 2110183C', 'Afuresertib (GSK2110183)', 'GSK-2110183C', 'Afuresertib (USAN)', '8739X25QI3', 'GSK 2110183', '2-Thiophenecarboxamide, N-((1S)-2-amino-1-((3-fluorophenyl)methyl)ethyl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-', 'N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide', 'Afuresertib [USAN:INN]', 'UNII-8739X25QI3', '2-Thiophenecarboxamide, N-[(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-', 'N-((1S)-1-(aminomethyl)-2-(3-fluorophenyl)ethyl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'N-((2S)-1-AMINO-3-(3-FLUOROPHENYL)PROPAN-2-YL)-5-CHLORO-4-(4-CHLORO-1-METHYL-1H-PYRAZOL-5-YL)THIOPHENE-2-CARBOXAMIDE', 'N-[(1S)-1-(Aminomethyl)-2-(3-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'AFURESERTIB [INN]', 'AFURESERTIB [WHO-DD]', 'SCHEMBL187686', 'GTPL7890', 'CHEMBL2219422', 'DTXSID60146711', 'AFJRDFWMXUECEW-LBPRGKRZSA-N', 'CHEBI:131168', '2-Thiophenecarboxamide, N-[(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-;2-Thiophenecarboxamide, N-[(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-', 'BCP08435', 'EX-A1574', 'BDBM50502477', 'NSC778305', 'NSC781255', 'NSC800109', 'NSC829868', 's7521', 'AKOS030526224', 'CCG-268972', 'CS-3384', 'DB11648', 'NSC-778305', 'NSC-781255', 'NSC-800109', 'NSC-829868', 'NCGC00387879-03', 'AC-35761', 'BA166066', 'BS-14212', 'HY-15727', 'NS00072544', 'D10381', 'D71036', 'A853608', 'Afuresertib, GSK-2110183, GSK-2110183B', 'Q27224945', 'N-((S)-1-amino-3-(3-fluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'N-((S)-1-amino-3-(3-fluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide;Afuresertib', 'N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methyl-3-pyrazolyl)-2-thiophenecarboxamide', 'N-{(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl}-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide', 'A16392', 'GSK2110183', 'Afuresertib', 'Afuresertib', '1047644-62-1']	426.048416	3.404860000000001	both	mcebio	pluskal_mce_1D1_I3_id
OPAHEYNNJWPQPX-RCDICMHDSA-N	OPAHEYNNJWPQPX	CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1	C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1	Ravuconazole	['Ravuconazole', '182760-06-1', 'ER-30346', 'BMS-207147', 'ER 30346', 'BMS 207147', 'Ravuconazole [INN]', '4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile', '95YH599JWV', '194798-96-4', 'Benzonitrile, 4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-', 'p-(2-((alphaR,betaR)-2,4-Difluoro-beta-hydroxy-alpha-methyl-beta-(1H-1,2,4-triazol-1-ylmethyl)phenethyl)-4-thiazolyl)benzonitrile', '4-(2-((2R,3R)-Rel-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)thiazol-4-yl)benzonitrile', '4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile', 'ravuconazol', 'ravuconazolum', 'UNII-95YH599JWV', 'Benzonitrile, 4-(2-((1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)-4-thiazolyl)-', 'BMS-207147;ER-30346', 'Ravuconazole (prop.INN)', 'RAVUCONAZOLE [MI]', 'BMS-207147/Ravuconazole', 'RAVUCONAZOLE [MART.]', 'RAVUCONAZOLE [WHO-DD]', 'SCHEMBL939026', 'CHEMBL294029', 'DTXSID40171329', 'CHEBI:143825', 'OPAHEYNNJWPQPX-RCDICMHDSA-N', 'BCP05803', 'EX-A3369', 'BDBM50011476', 'BMS-20714', 'MFCD00941002', 'AKOS015962202', 'BCP9000424', 'CS-6927', 'DB06440', 'BMS-207,147', '3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol', '4-[2-[(1R,2R)-2-(2,4-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile', 'HY-14272', 'MS-27838', 'NS00066831', 'D02556', 'A855884', 'Q7296826', 'BMS 207147;ER 30346;BMS207147;ER30346;BMS-207147;ER-30346', '(1R,2R)-4-[2-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]thiazol-4-yl]benzonitrile', '(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-butan-2-ol', '(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', '4-(2-((2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)thiazol-4-yl)benzonitrile', 'Benzonitrile, 4-[2-[(1R,2R)-2-(2,4-difluro-phenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-', 'Benzonitrile, 4-[2-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-, [R-(R*,R*)]-', '4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)b utan-2-yl]-1,3-thiazol-4-yl]benzonitrile', 'BMS-207147; ER-30346', 'Ravuconazole', 'Ravuconazole', '182760-06-1']	437.112188	3.698830000000002	both	mcebio	pluskal_mce_1D1_I3_id
PWDLXPJQFNVTNL-UHFFFAOYSA-N	PWDLXPJQFNVTNL	CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4nc(N)ncc4)cc3)cc2)CC1	CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4nc(N)ncc4)cc3)cc2)CC1	853299-07-7	['853299-07-7', 'K03861', 'AUZ 454', '1-[4-(2-Azanylpyrimidin-4-Yl)oxyphenyl]-3-[4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl]urea', 'AUZ454', '1-(4-((2-aminopyrimidin-4-yl)oxy)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea', 'SCHEMBL3676641', 'CHEMBL4472486', 'BDBM154576', 'BCP24150', 'EX-A1910', 'MFCD19443769', 's8100', 'AKOS032944925', 'CCG-269702', 'CS-5822', '1-[4-[(2-Amino-4-pyrimidinyl)oxy]phenyl]-3-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]urea', 'AC-35536', 'BS-18180', 'HY-15004', 'SY122631', 'D84038', 'K-03861', 'Q27462668', 'K03861 (1)', '1-[4-(2-amino-pyrimidin-4-yloxy)-phenyl]-3-[4-(4-methylpiperazin-1-ylmethyl)-3-trifluoromethyl-phenyl]-urea', '1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea', 'LQ5', 'K 03861;K-03861', '853299-07-7', 'AUZ 454', '853299-07-7']	501.210008	2.08523	both	mcebio	pluskal_mce_1D1_I3_id
JLCCNYVTIWRPIZ-NRFANRHFSA-N	JLCCNYVTIWRPIZ	CC(=O)N1CCC(Nc2ncnc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1	CC(=O)N1CCC(Nc2ncnc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1	GSK3326595	['GSK3326595', '1616392-22-3', 'GSK-3326595', 'Pemrametostat', 'EPZ015938', '(S)-6-((1-acetylpiperidin-4-yl)amino)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)pyrimidine-4-carboxamide', '6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide', 'VXT8SZ6875', 'GSK-3326595A', 'EPZ-015938', '6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide', 'C24H32N6O3', 'MFCD29991177', 'PEMRAMETOSTAT [INN]', 'UNII-VXT8SZ6875', 'PEMRAMETOSTAT [WHO-DD]', 'CHEMBL4466233', 'SCHEMBL15825290', 'JLCCNYVTIWRPIZ-NRFANRHFSA-N', 'BDBM178166', 'Gsk 3326595', 'BCP25738', 'NSC800404', 's8664', 'AKOS030528008', 'CCG-269258', 'CS-6451', 'NSC-800404', 'GSK3326595?', 'AS-53150', 'HY-101563', 'EPZ015938; GSK-3326595', 'GSK3326595 (EPZ015938)', 'P16134', 'EN300-7445463', 'A936240', 'US9675614, 208', 'PROTEIN ARGININE METHYLTRANSFERASE 5 INHIBITOR GSK3326595', 'GSK 3326595; GSK3326595; EPZ015938; EPZ 015938; EPZ-015938', '(S)-6-(1-Acetylpiperidin-4-ylamino)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)pyrimidine-4-carboxamide', '4-PYRIMIDINECARBOXAMIDE, 6-((1-ACETYL-4-PIPERIDINYL)AMINO)-N-((2S)-3-(3,4-DIHYDRO-2(1H)-ISOQUINOLINYL)-2-HYDROXYPROPYL)-', '4-pyrimidinecarboxamide, 6-((1-acetyl-4-piperidinyl)amino)-N-(3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropyl)-', '6-((1-ACETYL-4-PIPERIDINYL)AMINO)-N-((2S)-3-(3,4-DIHYDRO-2(1H)-ISOQUINOLINYL)-2-HYDROXYPROPYL)-4-PYRIMIDINECARBOXAMIDE', '6-((1-acetyl-4-piperidinyl)amino)-N-(3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropyl)-4-pyrimidinecarboxamide', 'A16862', 'GSK3326595', 'GSK3326595', '1616392-22-3']	452.253589	0.5036600000000029	both	mcebio	pluskal_mce_1D1_I3_id
AOTXQRRUWFSXCN-UHFFFAOYSA-N	AOTXQRRUWFSXCN	COc1cc(OC)cc(NCC(O)CS(=O)(=O)O)c1	COc1cc(OC)cc(NCC(O)CS(=O)(=O)O)c1	3-((3,5-Dimethoxyphenyl)amino)-2-hydroxypropane-1-sulfonic acid	['3-((3,5-Dimethoxyphenyl)amino)-2-hydroxypropane-1-sulfonic acid', '94129-58-5', 'SCHEMBL244135', 'n-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline', '82692-88-4', 'HDAOS', 'N-(2-Hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt', 'sodium;3-(3,5-dimethoxyanilino)-2-hydroxypropane-1-sulfonate', 'Sodium 3-((3,5-dimethoxyphenyl)amino)-2-hydroxypropane-1-sulfonate', 'N-(2-Hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt [for Biochemical Research]', 'SODIUM 3-[(3,5-DIMETHOXYPHENYL)AMINO]-2-HYDROXYPROPANE-1-SULFONATE', 'HDAOSSODIUMSALT', 'SCHEMBL1646723', 'MFCD00063425', 'AKOS015902942', 'AKOS016003478', 'SB82664', 'AC-37054', 'AS-72050', 'HY-15918', 'FT-0660586', 'T72974', 'n-(2-hydroxy-3-sulfopropyl)-*3,5-dimethoxyaniline', 'W-203879', 'Sodium 3-(3,5-Dimethoxyanilino)-2-hydroxypropanesulfonate', '3-(3,5-Dimethoxyanilino)-2-hydroxypropanesulfonic Acid Sodium Salt', '3-((3,5-Dimethoxyphenyl)amino)-2-hydroxypropane-1-sulfonic acid', 'HDAOS', '82692-88-4']	291.077658	-0.9410299999999988	both	mcebio	pluskal_mce_1D1_I3_id
FZNINMHMRBYDPR-UHFFFAOYSA-N	FZNINMHMRBYDPR	Brc1ccc(CCCCn2ccnc2)cc1	Brc1ccc(CCCCn2ccnc2)cc1	Heme Oxygenase-1-IN-1	['Heme Oxygenase-1-IN-1', '1093058-52-6', 'HO-1-IN-1', '1-[4-(4-bromophenyl)butyl]-1H-imidazole', '1-[4-(4-bromophenyl)butyl]imidazole', 'CHEMBL4456149', '1-(4-(4-Bromophenyl)butyl)-1H-imidazole', 'SCHEMBL9996131', 'FZNINMHMRBYDPR-UHFFFAOYSA-N', 'BDBM50535263', 'AKOS040733393', 'MS-23956', 'HY-111798', 'CS-0092389', '1092851-70-1', 'HO-1-IN-1 hydrochloride', 'Heme Oxygenase-1-IN-1 (hydrochloride)', '1-[4-(4-bromophenyl)butyl]imidazole;hydrochloride', 'SCHEMBL410683', 'HY-111798A', 'MS-24641', 'CS-0092388', '1-[4-(4-bromophenyl)butyl]-1H-imidazole hydrochloride', 'Heme Oxygenase-1-IN-1', 'HO-1-IN-1 hydrochloride', '1092851-70-1']	278.041861	3.6137900000000016	positive	mcebio	pluskal_mce_1D1_I3_id
DZAUSKKPHXFGNN-UHFFFAOYSA-N	DZAUSKKPHXFGNN	COc1cc(-c2nnc3SCC(c4cc(OC)c(OC)cc4)=Nn32)c(OC)cc1	COc1cc(-c2nnc3SCC(c4cc(OC)c(OC)cc4)=Nn32)c(OC)cc1	ML-030	['ML-030', '1013750-77-0', '3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine', '3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine', 'SMR001317659', 'ML030', 'triazolothiadiazine, 5', 'MLS002264357', 'MLS002474521', 'BMCL181297 Compound 5F', 'CHEMBL252387', 'SCHEMBL1772895', 'BDBM30019', 'CHEBI:92095', 'HMS2210L23', 'HMS3355I19', 'BCP30184', 'AKOS037643497', 'CS-7585', 'NCGC00165289-01', 'AS-16617', 'HY-103050', 'BRD-K05402890-001-02-7', 'BRD-K05402890-001-15-9', 'Q27163887', 'ML 030; ML030; CID-11757146; CID 11757146; CID11757146; Triazolothiadiazine, 5', 'ML-030', 'ML-030', '1013750-77-0']	412.120526	0.9452199999999996	positive	mcebio	pluskal_mce_1D1_I3_id
PUQAFIILJICJRR-UHFFFAOYSA-N	PUQAFIILJICJRR	Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)c4ccccc4cc3)n2)cc1	Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)c4ccccc4cc3)n2)cc1	CK1-IN-1	['CK1-IN-1', '1784751-20-7', 'PUN51207', '4-(2-(1-Fluoronaphthalen-2-yl)-5-(4-fluorophenyl)-1H-imidazol-4-yl)pyridine', '4-[2-(1-fluoronaphthalen-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine', '4-(2-(1-fluoronaphthalen-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyridine', 'SCHEMBL17002321', 'US10865384, Example 1c', 'BDBM476177', 'AKOS037515674', 'US10865384, Compound IM-29', 'MS-26291', 'HY-111820', 'CS-0092663', 'CK1-IN-1', 'CK1-IN-1', '1784751-20-7']	383.123404	4.668620000000003	both	mcebio	pluskal_mce_1D1_I3_id
MRWCVKLVSWYIFO-UHFFFAOYSA-N	MRWCVKLVSWYIFO	O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1	O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1	ACY-1083	['ACY-1083', '1708113-43-2', '2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide', 'CHEMBL3935992', 'SCHEMBL16677850', 'MRWCVKLVSWYIFO-UHFFFAOYSA-N', 'BDBM249366', 'AKOS040732382', 'MS-25361', 'HY-111791', 'CS-0092033', 'US9464073, 003', 'AH7', 'ACY-1083', 'ACY-1083', '1708113-43-2']	348.139782	2.622270000000001	both	mcebio	pluskal_mce_1D1_I3_id
WFSLJOPRIJSOJR-UHFFFAOYSA-N	WFSLJOPRIJSOJR	Cc1ccccc1-n1c(Cn2nc(-c3cc(O)ccc3)c3c(N)ncnc32)nc2cccc(C)c2c1=O	Cc1ccccc1-n1c(Cn2nc(-c3cc(O)ccc3)c3c(N)ncnc32)nc2cccc(C)c2c1=O	PIK-294	['PIK-294', '900185-02-6', 'PIK294', '2-((4-amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one', 'PIK 294', '2-((4-amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one', 'MLS006010993', 'SCHEMBL1952680', 'CHEMBL1241767', 'BDBM36411', 'DTXSID20648004', 'HMS3244E13', 'HMS3244E14', 'HMS3244F13', 'HMS3655P12', 'BCP01970', 'EX-A2568', 's2227', 'AKOS026750411', 'CCG-269607', 'CS-3528', 'CID24905149', 'NCGC00346614-01', 'NCGC00346614-02', 'NCGC00346614-07', '2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one', 'AC-32796', 'AS-16244', 'HY-10303', 'SMR004702793', 'PIK-294, >=98% (HPLC)', 'FT-0699808', 'SW220212-1', 'J-505227', '2-((4-amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one, PIK294', '2-{[4-Amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one', '4(3H)-Quinazolinone,2-[[4-amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)-', 'PIK-294', 'PIK-294', '900185-02-6']	489.191323	2.6112100000000007	both	mcebio	pluskal_mce_1D1_I3_id
PNPFMWIDAKQFPY-UHFFFAOYSA-N	PNPFMWIDAKQFPY	CC(C)(O)c1nccc(Nc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2)c1	CC(C)(O)c1nccc(Nc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2)c1	LY3200882	['LY3200882', '1898283-02-7', 'LY-3200882', '2-(4-((4-((1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)oxy)pyridin-2-yl)amino)pyridin-2-yl)propan-2-ol', '19HY34R6UN', 'LY 3200882', '2-[4-[[4-[1-Cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxypyridin-2-yl]amino]pyridin-2-yl]propan-2-ol', '2-{4-[(4-{[1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]oxy}pyridin-2-yl)amino]pyridin-2-yl}propan-2-ol', 'UNII-19HY34R6UN', 'CHEMBL4594432', 'SCHEMBL17645407', 'PNPFMWIDAKQFPY-UHFFFAOYSA-N', 'BCP20882', 'EX-A1680', 'YAD28302', 'BDBM50564620', 'NSC802451', 's8772', 'AKOS037515641', 'AT10669', 'NSC-802451', 'LY 3200882 [WHO-DD]', 'AC-31400', 'BS-15855', 'HY-103021', 'CS-0023129', '2-(4-(4-(1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yloxy)pyridin-2-ylamino)pyridin-2-yl)propan-2-ol', '2-PYRIDINEMETHANOL, 4-((4-((1-CYCLOPROPYL-3-(TETRAHYDRO-2H-PYRAN-4-YL)-1H-PYRAZOL-4-YL)OXY)-2-PYRIDINYL)AMINO)-.ALPHA.,.ALPHA.-DIMETHYL-', '2-Pyridinemethanol, 4-((4-((1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)oxy)-2-pyridinyl)amino)-alpha,alpha-dimethyl-', '4-((4-((1-CYCLOPROPYL-3-(TETRAHYDRO-2H-PYRAN-4-YL)-1H-PYRAZOL-4-YL)OXY)-2-PYRIDINYL)AMINO)-.ALPHA.,.ALPHA.-DIMETHYL-2-PYRIDINEMETHANOL', '4-((4-((1-Cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)oxy)-2-pyridinyl)amino)-alpha,alpha-dimethyl-2-pyridinemethanol', '4-[[4-[[1-Cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]oxy]-2-pyridinyl]amino]-+/-,+/--dimethyl-2-pyridinemethanol', 'A16816', 'LY3200882', 'LY3200882', '1898283-02-7']	435.22704	2.869840000000001	both	mcebio	pluskal_mce_1D1_I4_id
LBJCUDZMNPAWPX-UHFFFAOYSA-N	LBJCUDZMNPAWPX	CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OCc3ccccc3)n2)CC1	CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OCc3ccccc3)n2)CC1	HSP70-IN-1	['HSP70-IN-1', '1268273-90-0', '2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]acetamide', 'SCHEMBL1276103', 'CHEMBL3128304', 'BCP20640', 'AKOS032946706', 'CS-6368', 'AC-35801', 'HY-12622', 'MS-28560', 'A935171', 'N-(3-{[4-(Benzyloxy)-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]sulfanyl}phenyl)glycinamide', '2-amino-N-(3-((4-(benzyloxy)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl)thio)phenyl)acetamide', 'N-[3-[[2-(4-Methylpiperazino)-4-(benzyloxy)pyrimidine-5-yl]thio]phenyl]-2-aminoacetamide', 'HSP70-IN-1', 'HSP70-IN-1', '1268273-90-0']	464.199445	1.3614400000000004	both	mcebio	pluskal_mce_1D1_I4_id
VIUAUNHCRHHYNE-JTQLQIEISA-N	VIUAUNHCRHHYNE	O=C(NCC(O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1	O=C(NC[C@H](O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1	Pimasertib	['Pimasertib', '1236699-92-5', 'AS703026', 'AS-703026', 'Pimasertib (AS-703026)', 'AS 703026', 'MSC1936369B', '(S)-N-(2,3-dihydroxypropyl)-3-(2-fluoro-4-iodophenylamino)isonicotinamide', '1204531-26-9', 'MSC-1936369', '6ON9RK82AL', 'MSC1936369A', '(S)-N-(2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)isonicotinamide', 'MSC-1936369A', 'N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide', 'SAR 245509', 'EMD 1036239', 'EMD-1036239', '4-Pyridinecarboxamide, N-((2S)-2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)-', '4-Pyridinecarboxamide, N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]-', 'G-02443714', 'AS7030261236699-92-5', '(S)-N-(2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)isonicotinamide.', 'N-((2S)-2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)pyridine-4-carboxamide', 'Pimasertib [INN]', 'Pimasertib [USAN:INN]', 'UNII-6ON9RK82AL', 'N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide', 'Pimasertib (USAN/INN)', 'PIMASERTIB [USAN]', 'Pimasertib; AS703026', 'N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodo-anilino)pyridine-4-carboxamide', 'N-[(2S)-2,3-Dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]-4-pyridinecarboxamide', 'PIMASERTIB [WHO-DD]', 'MLS006010177', 'GTPL7872', 'SCHEMBL2720659', 'CHEMBL2107832', 'CHEBI:94793', 'DTXSID40152870', 'EX-A403', 'BCPP000386', 'BCP02094', 'BDBM50014412', 'NSC755763', 'NSC800854', 'AKOS022186348', 'BCP9000325', 'CCG-269018', 'CS-0198', 'DB14904', 'NSC-755763', 'NSC-800854', 'NCGC00346530-01', 'AC-32862', 'AS-16324', 'HY-12042', 'SMR004701285', 'AS703026,MSC1936369B', 'SW219691-1', 'C71933', 'D10426', 'A857420', 'J-523298', 'BRD-K89014967-001-01-9', 'Q27088393', 'AS-703026;N-[(2S)-2,3-Dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]-4-pyridinecarboxamide;AS-703026', 'AS703026; MSC1936369B', 'Pimasertib', 'Pimasertib', '1236699-92-5']	431.014218	0.8359699999999999	both	mcebio	pluskal_mce_1D1_I4_id
AKMNUCBQGHFICM-UHFFFAOYSA-N	AKMNUCBQGHFICM	Cc1nc2c(cc(NC(=O)Nc3c4ncccc4ncc3)cc2)o1	Cc1nc2c(cc(NC(=O)Nc3c4ncccc4ncc3)cc2)o1	792173-99-0	"['792173-99-0', '1-(2-methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea', '249889-64-3', 'SB-334867', 'SB-334867 free base', 'SB 334867', 'SB334867', 'SB-334867 (free base)', '1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea', 'C17H13N5O2', 'SB334867A free base', ""N-(2-METHYL-6-BENZOXAZOLYL)-N'-1,5-NAPHTHYRIDIN-4-YL UREA"", ""N-(2-methyl-6-benzoxazolyl)-N'-1,5-naphthyridin-4-yl-Urea"", 'CHEMBL291536', '792173-99-0 (free base)', 'SB-334867-A', 'SB334867A', 'SB-334,867', 'AKMNUCBQGHFICM-UHFFFAOYSA-N', 'SB 334867A', 'SB-334867A', 'NCGC00025327-01', 'Tocris-1960', '1-(2-Methyl-benzooxazol-6-yl)-3-[1,5]naphthyridin-4-yl-urea', 'SB 334867 hydrochloride', 'SCHEMBL496853', 'GTPL1703', 'CHEBI:92733', 'EX-A444', '1-(2-methylbenzoxazol-6-yl)-3-(1,5)naphthyridin-4-yl urea', 'HMS3268O14', 'HMS3412N20', 'HMS3676N20', 'HMS3742E11', 'HMS3886D17', 'BCP28004', 'BDBM50384416', 'EX-A444-1', 'HB2913', 'HY-10895A', 'MFCD06411602', 's7585', '1-(2-methylbenzoxazol-6-yl)-3-(1,5)naphthyridin-4-yl urea hydrochloride', 'AKOS005146031', 'CCG-267689', 'EX-8460', 'SB19535', 'NCGC00025327-07', 'AC-32752', 'AC-36422', 'BS162612', 'BS165496', 'FT-0704742', 'A15814', 'SB-334867, >=98% (HPLC)', 'A911891', 'SR-01000597554', 'Q7388911', 'SR-01000597554-1', 'BRD-K41567364-001-01-2', '1-(2-methylbenzoxazole-6-yl)-3-[1,5]naphthyridine-4-yl urea', 'N-(2-METHYL-6-BENZOXAZOLYL)-N-1,5-NAPHTHYRIDIN-4-YLUREA', ""N-(2-METHYL-6-BENZOOXAZOLYL)-N'-1,5-NAPHTHYRIDIN-4-YL UREA"", 'SB 334867; SB334867;SB-334867A;SB 334867A;SB334867A', 'ACT06542', 'DB-025472', '792173-99-0', 'SB-334867 (free base)', '792173-99-0']"	319.106925	2.05065	both	mcebio	pluskal_mce_1D1_I4_id
WULUGQONDYDNKY-UHFFFAOYSA-N	WULUGQONDYDNKY	CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1	CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1	2163056-91-3	['2163056-91-3', 'BI-1347', '2-(4-(4-(isoquinolin-4-yl)phenyl)-1H-pyrazol-1-yl)-N,N-dimethylacetamide', 'CHEMBL4455382', '2-(4-(4-(Isoquinolin-4-yl)phenyl)-1H-pyrazol-1-yl)-N,N- dimethylacetamide', '2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide', '2-{4-[4-(isoquinolin-4-yl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide', 'SCHEMBL19656315', 'EX-A3088', 'BDBM50509567', 'MFCD31716761', 's1058', 'ZB1570', 'AKOS037515680', 'AC-36321', 'MS-25586', 'HY-120350', 'CS-0077644', 'D81224', 'A1-14378', '2-(4-(4-(Isoquinolin-4-yl)phenyl)-1H-pyrazol-1-yl)-N,N-', '2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide', '2-[4-(4-Isoquinolin-4-yl-phenyl)-pyrazol-1-yl]-N,N-dimethyl-acetamide', '2-[4-(4-Isoquinolin-4-yl-phenyl)-pyrazol-1-yl]-N,N-dimethylacetamide', '2-(4-(4-(isoquinolin-4-yl)phenyl)-1h-pyrazol-1-yl)-n,n-dimethyl acetamide', 'JH8', '2163056-91-3', 'BI-1347', '2163056-91-3']	356.163711	2.6650400000000003	positive	mcebio	pluskal_mce_1D1_I4_id
YRSOXYVELWTHAE-AATRIKPKSA-N	YRSOXYVELWTHAE	Oc1cc(C=Cc2ccnc3ccccc23)cc(O)c1	Oc1cc(/C=C/c2ccnc3ccccc23)cc(O)c1	RV01	['RV01', '1016897-10-1', '5-[(E)-2-quinolin-4-ylethenyl]benzene-1,3-diol', '(E)-5-(2-(Quinolin-4-yl)vinyl)benzene-1,3-diol', 'CID 56837609', 'AKOS040736924', 'MS-23711', 'HY-126241', 'CS-0100929', 'RV01', 'RV01', '1016897-10-1']	263.094629	2.35374	both	mcebio	pluskal_mce_1D1_I4_id
HHXCJIMPEJSJTG-JTQLQIEISA-N	HHXCJIMPEJSJTG	CC(NCc1nc2c(nc(Oc3cc(F)c(F)c(F)c3)cc2)n1C1CCC1)C(N)=O	C[C@H](NCc1nc2c(nc(Oc3cc(F)c(F)c(F)c3)cc2)n1C1CCC1)C(N)=O	DSP-2230	['DSP-2230', '1233231-30-5', 'UNII-LSY2D22FBK', 'LSY2D22FBK', '(2S)-2-(((3-Cyclobutyl-5-(3,4,5-trifluorophenoxy)-3H-imidazo(4,5-b)pyridin-2-yl)methyl)amino)propanamide', 'Propanamide, 2-(((3-cyclobutyl-5-(3,4,5-trifluorophenoxy)-3H-imidazo(4,5-b)pyridin-2-yl)methyl)amino)-, (2S)-', '(2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide', 'SCHEMBL18797638', 'DTXSID001336086', 'EX-A3107', 'ZB1587', 'AKOS040741676', 'AC-35620', 'MS-27342', 'HY-125079', 'CS-0089255', '(S)-2-(((3-cyclobutyl-5-(3,4,5-trifluorophenoxy)-3H-imidazo[4,5-b]pyridin-2-yl)methyl)amino)propanamide', 'DSP-2230', 'DSP-2230', '1233231-30-5']	419.15691	1.92135	both	mcebio	pluskal_mce_1D1_I4_id
YECBIJXISLIIDS-UHFFFAOYSA-N	YECBIJXISLIIDS	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	Mepyramine	"['Mepyramine', 'pyrilamine', '91-84-9', 'Pyranisamine', 'Anthisan', 'Dorantamin', 'Mepiramine', 'Anhistabs', 'Anhistol', 'Antalergan', 'Antallergan', 'Antamine', 'Copsamine', 'Harvamine', 'Histacap', 'Histalon', 'Histapyran', 'Histasan', 'Maranhist', 'Neoantergan', 'Paraminyl', 'Statomin', 'Thylogen', 'Coradon', 'Dipane', 'Isamin', 'Kriptin', 'Mepyren', 'Nyscaps', 'Parmal', 'Pyramal', 'Stamine', 'Stangen', 'Neo-Bridal', 'Afko-Hist', 'Mepyramin', 'PYRA', 'Mepyraminum', 'Mepiramina', ""Wait's green mountain antihistamine"", 'RP 2786', 'NCI-C60651', 'Pyrilamide', 'CCRIS 4865', 'Neobridal', ""N',N'-Dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine"", 'Pyrlex', 'HSDB 5187', ""1,2-Ethanediamine, N-((4-methoxyphenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-"", 'Mepyraminum [INN-Latin]', 'Mepiramina [INN-Spanish]', 'UNII-HPE317O9TL', 'EINECS 202-102-2', 'HPE317O9TL', 'NSC 13136', 'NSC-13136', 'BRN 0269019', 'CHEBI:6762', 'DTXSID9023542', 'NSC13136', '2-((p-Methoxybenzyl)(2-(dimethylamino)ethyl)amino)pyridine', 'CHEMBL511', 'Pyridine, 2-((p-methoxybenzyl)(2-(dimethylamino)ethyl)amino)-', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-2-pyridyl-1,2-ethanediamine"", 'N1-(4-Methoxybenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine', 'DTXCID303542', '102206-59-7', '2-((2-(Dimethylamino)ethyl)-(p-methoxybenzyl)amino)pyridine', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-2-pyridylethylenediamine"", 'Pyridine, 2-((2-(dimethylamino)ethyl)(p-methoxybenzyl)amino)-', ""N-(para-Methoxybenzyl)-N',N'-dimethyl-N-2-pyridylethylenediamine"", ""N-p-Methoxybenzyl-N',N'-dimethyl-N-alpha-pyridylethylenediamine"", ""N-para-Methoxybenzyl-N',N'-dimethyl-N-alpha-pyridylethylenediamine"", '5-22-08-00381 (Beilstein Handbook Reference)', 'Mepyramine (INN)', ""N-(4-methoxybenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine"", 'N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine', '[3H]mepyramine', ""N-((4-Methoxyphenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine"", 'p-Methoxybenzyl-alpha-pyridyl-dimethyl-aethylendiamin', 'R.d. 2786', 'NCGC00015822-09', 'MEPYRAMINE [INN]', 'Mepyraminum (INN-Latin)', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-(alpha-pyridyl)ethylenediamine"", 'Mepiramina (INN-Spanish)', ""1,2-Ethanediamine, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-"", 'MEPYRAMINE (MART.)', 'MEPYRAMINE [MART.]', 'Mepyramin [German]', '2-[(2-Dimethylaminoethyl)(p-methoxybenzyl)amino]pyridine', 'p-Methoxy-benzyl-.alpha.-pyridyl-dimethyl-aethylendiamin', '2-[[2-(Dimethylamino)ethyl](p-methoxybenzyl)amino]pyridine', 'Mepyramine [INN:BAN]', 'Pyridine, 2-[[2-(dimethylamino)ethyl](p-methoxybenzyl)amino]-', '2-((2-(DIMETHYLAMINO)ETHYL)(P-METHOXYBENZYL)AMINO)PYRIDINE', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-(.alpha.-pyridyl)ethylenediamine"", ""N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine"", 'CAS-91-84-9', '[11C]pyrilamine', '[11C]-pyrilamine', '[11C]-Mepyramine', 'CAS-59-33-6', '2-[(p-Methoxybenzyl)[2-(dimethylamino)ethyl]amino]pyridine', 'Pyriliamine', '2-[[2-(Dimethylamino)ethyl]-(p-methoxybenzyl)amino]pyridine', 'Pyridine, 2-[(p-methoxybenzyl)[2-(dimethylamino)ethyl]amino]-', '2-((2-DIMETHYLAMINOETHYL)(P-METHOXYBENZYL)AMINO)PYRIDINE', 'Pyrilamine salt with fine resin', '3H]pyrilamine', ""N,N-dimethyl-N'-{[4-(methyloxy)phenyl]methyl}-N'-pyridin-2-ylethane-1,2-diamine"", ""N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine"", 'Histan (Salt/Mix)', 'Pymafed (Salt/Mix)', 'Antihist (Salt/Mix)', 'Minihist (Salt/Mix)', 'Spectrum_000904', 'Tocris-0660', 'Prefrin A (Salt/Mix)', 'PYRILAMINE [MI]', 'p-Methoxybenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]', 'Prestwick0_000289', 'Prestwick1_000289', 'Prestwick2_000289', 'Prestwick3_000289', 'Spectrum2_001306', 'Spectrum3_000605', 'Spectrum4_000493', 'Spectrum5_001264', 'Lopac-P-5514', 'MEPYRAMINE [HSDB]', 'PYRILAMINE [VANDF]', 'MEPYRAMINE [WHO-DD]', 'Lopac0_000890', 'Oprea1_317349', 'SCHEMBL19114', 'BSPBio_000198', 'BSPBio_002110', 'KBioGR_001005', 'KBioSS_001384', 'BIDD:GT0215', 'DivK1c_000175', 'SPBio_001371', 'SPBio_002417', 'BPBio1_000218', 'CCRIS 1330 (Salt/Mix)', 'GTPL1227', 'GTPL3957', 'BDBM22567', 'KBio1_000175', 'KBio2_001384', 'KBio2_003952', 'KBio2_006520', 'KBio3_001610', 'D04AA02', 'R06AC01', 'NINDS_000175', 'HMS2089M19', 'Tox21_110230', 'Tox21_200978', 'MFCD00023451', 'AKOS001637059', ""N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", 'Tox21_110230_1', 'CCG-204972', 'DB06691', 'RD 2786', 'SDCCGSBI-0050865.P005', 'IDI1_000175', 'WLN: T6NJ BN2N1&1&1R DO1', 'WLN: T6NJ DN1R DO1&2N1&1', ""N-(p-Methoxybenzyl)-N',2-ethanediamine"", 'NCGC00015822-01', 'NCGC00015822-02', 'NCGC00015822-03', 'NCGC00015822-04', 'NCGC00015822-05', 'NCGC00015822-06', 'NCGC00015822-07', 'NCGC00015822-08', 'NCGC00015822-10', 'NCGC00015822-11', 'NCGC00015822-12', 'NCGC00015822-13', 'NCGC00015822-15', 'NCGC00015822-17', 'NCGC00015822-21', 'NCGC00023513-02', 'NCGC00023513-04', 'NCGC00023513-05', 'NCGC00023513-06', 'NCGC00258531-01', 'TS-08382', 'SBI-0050865.P004', 'AB00053539', 'FT-0628211', 'NS00008274', 'D08183', 'AB00053539-19', 'AB00053539_20', 'AB00053539_21', 'EN300-18535450', 'L000391', 'Q3800087', 'BRD-K97564742-050-04-6', 'BRD-K97564742-050-05-3', 'BRD-K97564742-103-01-9', ""1, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-"", ""Ethylenediamine, N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)-"", ""Ethylenediamine,N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)-"", ""n,n-dimethyl-n'-(4-methoxybenzyl)-n'-(2-pyridyl)ethylenediamine"", ""N,N-Dimethyl-N'-(p-methoxybenzyl)-N'-(2 -Pyridyl)ethylenediamine"", ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-2-(pyridylethylene)diamine"", ""N-p-Methoxybenzyl-N',N'-dimethyl-N-.alpha.-pyridylethylenediamine"", 'Pyridine, 2-[[2-(dimethylamino)ethyl][p-methoxybenzyl)amino]]-', ""N,N-Dimethyl-N'-(4-methoxybenzyl)-N'-(.alpha.-pyridyl)-ethylenediaminene"", 'N-(4-methoxybenzyl)-N ,N -dimethyl-N-pyridin-2-ylethane-1,2-diamine', 'N-Dimethylamino-aethyl-N-p-methoxy-benzyl-.alpha.-amino-pyridin-maleat', ""N-P-METHOXYBENZYL-N'N'-DIMETHYL-N-ALPHA-PYRIDYLETHYLENEDIAMINE"", ""1,2-Ethanediamine, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridyl-"", ""N-((4-METHOXYPHENYL)METHYL)-N'N'-DIMETHYL-N-2-PYRIDINYL-1,2-ETHANEDIAMINE"", ""N-((4-METHOXYPHENYL)METHYL)-N-2-PYRIDINYL-N',N'-DIMETHYL-1,2-ETHANEDIAMINE"", 'Y5E', '[3H]pyrilamine', '59-33-6', 'Mepyramine maleate', 'PYRILAMINE MALEATE', 'Histatex', 'Histan', 'Anisopyradamine', 'Histosol', 'Minihist', 'Pyrilamine maleate salt', 'Diaminide maleate', 'Paraminyl maleate', 'Antihist', 'Enrumay', 'Histine', 'Paramal', 'Pymafed', 'Pyraninyl', 'Renstamin', 'Pyramal maleate', 'Stangen maleate', 'Anthisan maleate', 'Statomin maleate', 'Thylogen maleate', 'Pyra-Maleate', 'Neoantergan maleate', 'Pyranilamine maleate', 'Pyranisamine maleate', 'Neo-Antergan maleate', '2786 R.P. maleate', 'Neo-antergan', 'NSC-3604', '2-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amino)pyridine maleate (1:1)', 'MLS000069668', 'R35D29L3ZA', ""1,2-Ethanediamine, N-((4-methoxyphenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-, (Z)-2-butenedioate (1:1)"", 'DTXSID4021216', 'Kriptin maleate', 'Pyra maleate', 'Prefrin A', 'Dorantamin maleate', ""(Z)-but-2-enedioic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", 'SMR000058495', 'Histavet-P (veterinary)', ""(E)-But-2-enedioic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", ""1,2-Ethanediamine,N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-,(2Z)-2-butenedioate (1:1)"", ""N,N-dimethyl-N'-{[4-(methyloxy)phenyl]methyl}-N'-pyridin-2-ylethane-1,2-diamine (2Z)-but-2-enedioate"", 'Mepyramine hydrogen maleinate', 'Pyma', '2-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amino)-pyridine maleate', 'Histavet-P', 'Mepiramine maleate', 'N1-(4-methoxybenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine maleate', 'component of Pyrdex', 'Pymafed (TN)', 'CCRIS 1330', 'SR-01000000225', 'NSC 3604', 'EINECS 200-422-7', 'MFCD00069333', 'Pyrilamine maleate (USP)', 'component of Endotussin-NN', 'UNII-R35D29L3ZA', 'N-Dimethylaminoethyl-N-p-methoxy-alpha-aminopyridine maleate', 'Pyrilamine maleate [USAN:USP]', 'C17H23N3O.C4H4O4', ""N,N-Dimethyl-N'-(4-methoxybenzyl)-N'-(2-pyridyl)ethylenediamine maleate"", ""N-p-Methoxybenzyl-N',N'-dimethyl-N-alpha-pyridylethylenediamine maleate"", 'Prestwick_634', 'Opera_ID_1702', '2-[[2-(Dimethylamino)ethyl](p-methoxybenzyl)amino]pyridine bimaleate', 'P 5514', 'Pyridine, 2-((2-(dimethylamino)ethyl)(p-methoxybenzyl)amino)-, maleate (1:1)', 'SCHEMBL27430', ""1,2-Ethanediamine, N-((4-methoxyphenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-, (2Z)-2-butenedioate (1:1)"", 'MLS001148634', 'Pyrilamine maleate; Mepyramine', 'SPECTRUM1500519', 'DTXCID201216', 'PYRILAMINE MALEATE [MI]', 'CHEMBL1201006', 'HMS500I17', 'NSC3604', 'HMS1568J20', 'HMS1920N10', 'HMS2092E11', 'HMS2095J20', 'HMS2234I23', 'HMS2234I24', 'HMS3262B22', 'HMS3411M20', 'HMS3675M20', 'HMS3712J20', 'Pharmakon1600-01500519', 'PYRILAMINE MALEATE [VANDF]', 'MEPYRAMINE MALEATE [MART.]', 'HY-B1281', 'MEPYRAMINE MALEATE [WHO-DD]', 'PYRILAMINE MALEATE [USP-RS]', 'Tox21_200514', 'Tox21_500890', '2-[[2-(Dimethylamino)ethyl](p-methoxybenzyl)amino]pyridine maleate', 'CCG-39244', 'HB2622', 'N-(Dimethylamino)ethyl-N-(p-methoxy)-.alpha.-aminopyridine maleate', 'NSC757305', 's4382', 'AKOS015950805', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-.alpha.-pyridylethylenediamine maleate"", 'LP00890', 'NSC-757305', 'PYRILAMINE MALEATE [GREEN BOOK]', 'PYRILAMINE MALEATE [ORANGE BOOK]', 'MEPYRAMINE MALEATE [EP MONOGRAPH]', 'NCGC00094209-01', 'NCGC00094209-02', 'NCGC00094209-03', 'NCGC00094209-04', 'NCGC00094209-05', 'NCGC00258068-01', 'NCGC00261575-01', '1,2-Ethanediamine, N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-, (2Z)-2-butenedioate (1:1)', 'PYRILAMINE MALEATE [USP MONOGRAPH]', 'SMR000653462', 'CS-0013057', 'EU-0100890', 'P2369', 'PREFRIN-A COMPONENT PYRILAMINE MALEATE', 'D05660', 'PYRILAMINE MALEATE COMPONENT OF PREFRIN-A', 'WLN: T6NJ BN1R DO1&2N1&1 &OV1U1VO', 'SR-01000000225-2', 'SR-01000000225-4', 'SR-01000000225-5', 'SR-01000000225-8', 'Q27287732', 'N-(p-Methoxybenzyl)-N,2-ethanediamine, maleic acid salt', '2-[(2-dimethylaminoethyl)(p-methoxybenzyl)amino]pyridine maleate', 'Mepyramine maleate, European Pharmacopoeia (EP) Reference Standard', '2-[[2-(Dimethylamino)ethyl]( p-methoxybenzyl)amino]pyridine maleate (1:1)', 'Pyrilamine maleate, United States Pharmacopeia (USP) Reference Standard', ""1, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-, (Z)-2-butenedioate (1:1)"", ""N-(4-Methoxyphenyl)methyl-N',N'-dimethyl-N-(2-pyridinyl)-1,2-ethanediamine Maleate"", 'N1-(4-methoxybenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diaminemaleate', 'Pyrilamine maleate, Pharmaceutical Secondary Standard; Certified Reference Material', ""N-(4-METHOXYBENZYL)-N',N'-DIMETHYL-N-PYRIDIN-2-YLETHANE-1,2-DIAMINE (2Z)-BUT-2-ENEDIOATE"", 'Mepyramine', 'Mepyramine maleate', '59-33-6']"	285.184112	1.7606699999999995	positive	mcebio	pluskal_mce_1D1_I4_id
GGGDNPWHMNJRFN-UHFFFAOYSA-N	GGGDNPWHMNJRFN	CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I	CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I	Metrizoic acid	['Metrizoic acid', '1949-45-7', 'Metrizoate', 'Acide metrizoique', 'Acidum metrizoicum', '3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid', 'Metrizoic Acid [JAN]', 'Isopaque', 'Triosil', '3-Acetamido-2,4,6-triiodo-5-N-methylacetamidobenzoic acid', 'Benzoic acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodo-', '3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid', 'CM1N99QR1M', 'CHEBI:34847', '3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid', '3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid', 'V08AA02', 'Isopaque 440', 'SMR001550298', 'NSC107431', 'METRIZOIC ACID, METRIZOIC ACID 610.4MG', 'NCGC00181093-01', 'EINECS 217-761-1', 'UNII-CM1N99QR1M', 'BRN 2822724', 'metrizoic-acid', '3-(Acetylamino)-5-(acetyl(methyl)amino)-2,4,6-triiodobenzoic acid', '3-Acetamido-5-(N-methylacetamido)-2,4,6-triiodobenzoic Acid', 'BENZOIC ACID, 3-ACETAMIDO-2,4,6-TRIIODO-5-(N-METHYLACETAMIDO)-', 'Sodium Metrizoate (USAN)', 'CHEMBL1736', 'METRIZOIC ACID [MI]', 'SCHEMBL37641', 'MLS004773979', 'MLS006010899', 'METRIZOIC ACID [MART.]', 'DTXSID6023311', 'METRIZOIC ACID [WHO-DD]', '3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoic acid', 'HY-B1699', 'METRIZOIC ACID [ORANGE BOOK]', 'MFCD00867964', 'AKOS016846123', 'DB09346', 'AS-70791', 'CS-0013692', 'FT-0672392', 'M1363', 'NS00026356', 'D91491', 'EN300-6731075', 'SR-01000939781', 'J-012629', 'Q6824400', 'SR-01000939781-2', 'Z2417556930', '3-Acetamido-2,4, 6-triiodo-5-(N-methylacetamido)benzoate-', 'Sodium 3-acetamido-2,4, 6-triiodo-5-(N-methylacetamido)benzoate', '3-ACETAMIDO-2,4,6-TRI-IODO-5-(N-METHYLACETAMIDO)BENZOIC ACID', 'Benzoic acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4, 6-triiodo-, monosodium salt', 'Benzoic acid, 3-acetamido-2,4, 6-triiodo-5-(N-methylacetamido)-, monosodium salt', 'Metrizoic acid', 'Metrizoic acid', '1949-45-7']	627.785301	2.32377	both	mcebio	pluskal_mce_1D1_I4_id
CZNLTCTYLMYLHL-UHFFFAOYSA-N	CZNLTCTYLMYLHL	CCCCCCCC(=O)CCc1cc(OC)c(O)cc1	CCCCCCCC(=O)CCc1cc(OC)c(O)cc1	Paradol	"['Paradol', '6-Paradol', '27113-22-0', '[6]-Paradol', '1-(4-hydroxy-3-methoxyphenyl)decan-3-one', '5-Paradol', '[6]-Gingerone', '3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-', '1-(4-Hydroxy-3-methoxyphenyl)decan-5-one', '1-(4-Hydroxy-3-methoxyphenyl)-3-decanone', 'CHEBI:10137', 'BO24ID7E9U', 'Heptyl 4-hydroxy-3-methoxyphenethyl ketone', '1-(4-hydroxy-3-methoxyphenyl)-decan-3-one', 'CHEMBL2071440', '1-(4-hydroxy-3-methoxy-phenyl)decan-3-one', '(6)-GINGERONE', '(6)-PARADOL', 'EINECS 248-228-1', 'UNII-BO24ID7E9U', 'BRN 1984119', 'CCRIS 8519', '6-GINGERONE', '2-08-00-00318 (Beilstein Handbook Reference)', 'SCHEMBL971599', '[6]-Gingerone;[6]-Paradol', 'MEGxp0_001218', 'FEMA NO. 4665', 'ACon1_001067', 'DTXSID90181574', 'HYDROXYMETHOXYPHENYL DECANONE', 'BCP24208', 'EX-A6738', 'BDBM50237535', 'MFCD01736103', 's5551', 'AKOS028111088', 'CCG-267231', 'CS-0873', 'NCGC00169709-01', 'AC-36782', 'AS-64448', 'HY-14617', 'HYDROXYMETHOXYPHENYL DECANONE [INCI]', 'FT-0775579', 'NS00021973', ""1-(4'-hydroxy-3'-methoxyphenyl)-3-decanone"", '1-(4-Hydroxy-3-methoxyphenyl)-3-decanone #', ""1-(4'-hydroxy-3'-methoxyphenyl)-decan-3-one"", 'A911271', 'Q3363309', 'BRD-K84571636-001-01-4', 'DS-020237', '[6]-Gingerone; [6]-Paradol', 'Paradol', 'Paradol', '27113-22-0']"	278.188195	3.283470000000002	missing	mcebio	pluskal_mce_1D1_I4_id
UFOUABRZSDGGAZ-UHFFFAOYSA-N	UFOUABRZSDGGAZ	O=C(Nc1c(CN2C(=O)c3ccccc3C2=O)cc(Cl)cc1)c1ccccc1O	O=C(Nc1c(CN2C(=O)c3ccccc3C2=O)cc(Cl)cc1)c1ccccc1O	CPPHA	['CPPHA', '693288-97-0', 'N-{4-chloro-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-hydroxybenzamide', 'CHEMBL366217', 'N-(4-chloro-2-((1,3-dioxoisoindolin-2-yl)methyl)phenyl)-2-hydroxybenzamide', 'N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-hydroxybenzamide', 'N-(4-chloro-2-((1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl)phenyl)-2-hydroxybenzamide', 'N-(4-Chloro-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl)-2-hydroxybenzamide', 'GTPL1423', 'SCHEMBL1821580', 'DTXSID80433014', 'UFOUABRZSDGGAZ-UHFFFAOYSA-N', 'BCP09918', 'CPPHA, >=98% (HPLC)', 'BDBM50156070', 'AKOS022184338', 'BCP9000553', 'CS-1640', 'AS-83211', 'BC171188', 'HY-14612', 'FT-0729923', 'E98868', 'A853067', 'Q27076912', 'N-[4-Chloro-2-(1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl)-phenyl]-2-hydroxy-benzamide', 'N-[4-Chloro-2-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]phenyl]-2-hydroxybenzamide', 'DB-014740', 'CPPHA', 'CPPHA', '693288-97-0']	406.072035	3.032240000000002	both	mcebio	pluskal_mce_1D1_I5_id
PYSCVJMLJRHJGJ-OYNCUSHFSA-N	PYSCVJMLJRHJGJ	Clc1ncc(OCC2CC3CC3N2)cc1	Clc1ncc(OC[C@@H]2C[C@H]3C[C@H]3N2)cc1	Ropanicant	['Ropanicant', 'Ropanicant [INN]', 'Ropanicant, (+)-', 'SUVN-911 free base', 'S3VP91C4JO', 'UNII-S3VP91C4JO', 'SUVN-911', '(1R,3S,5R)-3-(((6-Chloropyridin-3-yl)oxy)methyl)-2-azabicyclo(3.1.0)hexane', '2-Azabicyclo(3.1.0)hexane, 3-(((6-chloro-3-pyridinyl)oxy)methyl)-, (1R,3S,5R)-', '2414674-70-5', 'CHEMBL4650579', 'AKOS040757731', 'CS-0213570', '2414674-71-6', 'Ropanicant', 'SUVN-911', '2414674-71-6']	224.071641	1.40179	positive	mcebio	pluskal_mce_1D1_I5_id
DQHJNOHLEKVUHU-UHFFFAOYSA-N	DQHJNOHLEKVUHU	CCCCCCOC(=O)c1cc(O)c(O)c(O)c1	CCCCCCOC(=O)c1cc(O)c(O)c(O)c1	Hexyl gallate	['Hexyl gallate', 'Hexyl 3,4,5-trihydroxybenzoate', '1087-26-9', 'P2FVT76J5V', 'SCHEMBL36232', 'Hexyl3,4,5-trihydroxybenzoate', 'CHEMBL273804', 'DTXSID20431397', 'DQHJNOHLEKVUHU-UHFFFAOYSA-N', 'AKOS040733376', 'MS-23580', 'HY-135652', 'CS-0113693', 'Benzoic acid, 3,4,5-trihydroxy-, hexyl este', 'Gallic acid hexyl ester', 'Hexyl gallate', 'Hexyl gallate', '1087-26-9']	254.115424	1.0985599999999998	negative	mcebio	pluskal_mce_1D1_I5_id
PMTPYUTZAJWGPE-UHFFFAOYSA-N	PMTPYUTZAJWGPE	O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1	O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1	CCG-222740	['CCG-222740', '1922098-69-8', 'N-(4-chlorophenyl)-5,5-difluoro-1-(3-(furan-2-yl)benzoyl)piperidine-3-carboxamide', 'N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzoyl]piperidine-3-carboxamide', 'C23H19ClF2N2O3', 'CHEMBL4105348', 'SCHEMBL17728947', 'BCP31985', 'XBD09869', 's6673', 'AKOS037648832', 'AC-35745', 'BS-15759', 'HY-121750', 'CS-0083153', 'CCG 222740; CCG222740', 'D81359', 'CCG-222740', 'CCG-222740', '1922098-69-8']	444.105227	4.520760000000004	both	mcebio	pluskal_mce_1D1_I5_id
LCAFGJGYCUMTGS-UHFFFAOYSA-N	LCAFGJGYCUMTGS	NCC1CC(=O)N(Cc2ccccc2)C1	NCC1CC(=O)N(Cc2ccccc2)C1	Nebracetam	['Nebracetam', '97205-34-0', '4-(aminomethyl)-1-benzylpyrrolidin-2-one', '116041-13-5', '2-Pyrrolidinone, 4-(aminomethyl)-1-(phenylmethyl)-', 'Nebracetam [INN]', 'Nebracetam (free base)', '4-(AMINOMETHYL)-1-BENZYL-PYRROLIDIN-2-ONE', 'WEB 1881 FU (free base)', 'T30038QI8N', 'dl-Nebracetam', '(+/-)-Nebracetam', '1-Benzyl-4-aminomethyl-pyrrolidin-2-one', 'NEBRACETAM [MI]', 'NEBRACETAM [MART.]', 'SCHEMBL195354', 'UNII-T30038QI8N', 'CHEMBL2104682', 'DTXSID00869598', 'LCAFGJGYCUMTGS-UHFFFAOYSA-N', 'AKOS005066167', 'AC-5598', 'MB01547', '4-aminomethyl-1-benzylpyrrolidin-2-one', 'FT-0777810', 'NS00123082', 'EN300-118105', 'L001348', 'SR-01000945271', '(+)-4-(Aminomethyl)-1-(benzyl)-pyrrolidin-2-one', 'J-500040', 'Q6984655', 'SR-01000945271-1', '(+/-)-4-(AMINOMETHYL)-1-BENZYL-2-PYRROLIDINONE', '4-Aminomethyl-1-benzylpyrrolidine-2-one', '1177279-49-0', 'Nebracetam (hydrochloride)', '4-(aminomethyl)-1-benzylpyrrolidin-2-one hydrochloride', '4-(aminomethyl)-1-benzylpyrrolidin-2-one;hydrochloride', 'MLS006010412', 'WEB 1881 FU hydrochloride', 'NEBRACETAM HYDROCHLORIDE', 'CXB27949', 'AKOS023552870', 'HY-113970A', 'MS-23410', 'SMR004701411', 'CS-0108830', 'EN300-119912', '4-(aminomethyl)-1-benzylpyrrolidin-2-onehydrochloride', 'Z1536943787', 'WEB 1881 FU (hydrochloride)', 'Nebracetam', 'Nebracetam (hydrochloride)', '1177279-49-0']	204.126263	0.9390899999999996	positive	mcebio	pluskal_mce_1D1_I5_id
PQCXVIPXISBFPN-UHFFFAOYSA-N	PQCXVIPXISBFPN	O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cc(Cl)c(O)cc1	O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cc(Cl)c(O)cc1	264218-23-7	['264218-23-7', 'SB 415286', 'SB-415286', 'SB415286', '3-(3-chloro-4-hydroxyphenylamino)-4-(4-nitrophenyl)-1H-pyrrole-2,5-dione', '3-(3-chloro-4-hydroxyphenylamino)-4-(2-nitrophenyl)-1H-pyrrole-2,5-dione', 'CHEMBL322970', '1H-Pyrrole-2,5-dione, 3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-', '3-((3-chloro-4-hydroxyphenyl)amino)-4-(2-nitrophenyl)-1H-pyrrole-2,5-dione', '3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-1H-pyrrole-2,5-dione', '3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione', 'SMR000568415', 'SR-01000075855', 'Tocris-1617', '3-(3-chloro-4-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione', 'Lopac-S-3567', 'Lopac0_000481', 'BSPBio_001516', 'KBioGR_000236', 'KBioSS_000236', 'MLS001074895', 'MLS002172454', 'MLS006011019', 'SCHEMBL454710', 'BDBM8297', 'GTPL8019', 'BCBcMAP01_000113', 'CHEBI:91107', 'cid_4210951', 'KBio2_000236', 'KBio2_002804', 'KBio2_005372', 'KBio3_000471', 'KBio3_000472', 'DTXSID30181018', 'Bio2_000236', 'Bio2_000716', 'HMS1361L18', 'HMS1791L18', 'HMS1989L18', 'HMS2235D14', 'HMS3261B03', 'HMS3268I07', 'HMS3402L18', 'HMS3412N07', 'HMS3656D19', 'HMS3676N07', 'BCP02901', 'EX-A2437', 'Tox21_500481', 'BDBM50130725', 'MFCD04039789', 's2729', 'AKOS015950826', 'CCG-101286', 'CCG-221785', 'CS-0951', 'LP00481', 'SB19274', 'SDCCGSBI-0050465.P002', '1H-Pyrrol-2,5-dione, 3-((3-chloro-4-hydroxyphenyl)amino)-4-(2-nitrophenyl)-', 'IDI1_033986', 'NCGC00015950-01', 'NCGC00015950-02', 'NCGC00015950-03', 'NCGC00015950-04', 'NCGC00015950-05', 'NCGC00015950-06', 'NCGC00015950-07', 'NCGC00015950-14', 'NCGC00015950-15', 'NCGC00025233-01', 'NCGC00025233-02', 'NCGC00025233-03', 'NCGC00025233-04', 'NCGC00261166-01', 'AC-35881', 'AS-73351', 'HY-15438', 'BCP0726000270', 'EU-0100481', 'SW219496-1', 'D83148', 'S 3567', 'SB 415286, >=98% (HPLC)', 'A877235', 'J-016419', 'SR-01000075855-1', 'SR-01000075855-3', 'BRD-K76805682-001-02-7', 'BRD-K76805682-001-05-0', 'Q27088727', '3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phenyl)-pyrrole-2,5-dione', '3-(3-chloro-4-hydroxyanilino)-4-(2-nitrophenyl)-1H-pyrrole-2,5-dione', '3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)pyrrole-2,5-dione', '1H-Pyrrole-2,5-dione,3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-', '3-[(3-chloro-4-hydroxyphenyl)-amino]-4-(2-nitrophenyl)-1h-pyrrol-2,5-dione', '3-[(3-Chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-1 H-pyrrole-2,5-dione', '3-[(3-Chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-1H-pyrrol-2,5-dione', 'EC-000.2440', '264218-23-7', 'SB 415286', '264218-23-7']	359.030898	1.1550599999999998	both	mcebio	pluskal_mce_1D1_I5_id
ROBYKNONIPZMTK-UHFFFAOYSA-N	ROBYKNONIPZMTK	O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12	O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12	NS309	['NS309', '18711-16-5', 'NS-309', '(Z)-6,7-dichloro-3-(hydroxyimino)indolin-2-one', '6,7-dichloro-3-(hydroxyamino)indol-2-one', '6,7-dichloro-1H-indole-2,3-dione 3-oxime', 'NS 309', '3-Oxime-6,7-dichloro-1H-indole-2,3-dione', '(3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one', 'CID 11637204', '6,7-dichloro-3-(hydroxyamino)-2H-indol-2-one', 'GTPL2317', 'SCHEMBL2228834', 'SCHEMBL16279415', 'SCHEMBL19481154', 'SCHEMBL20362098', 'DTXSID10469821', 'HMS3748I03', 'BCP21390', 'HB1049', 'MFCD06798346', 'AKOS005647324', 'AKOS024457856', 'AKOS025248274', 'CS-0849', '6,7-dichloro-3-nitroso-1H-indol-2-ol', 'NCGC00165850-01', 'NCGC00165850-02', 'NS309, >=98% (HPLC), solid', 'AC-27754', 'AS-78669', 'HY-15416', '6,7-dichloro-1h-indole-2,3-dione-3-oxime', 'F84856', '(e)-6,7-dichloro-3-(hydroxyimino)indolin-2-one', 'A846228', 'J-012037', 'Q27088057', 'Z362971084', '2-(aminomethyl)-4-(7-chloroquinolin-4-ylamino)phenol;NS-309', 'C8H4Cl2N2O2', 'STK946086', 'STL373879', 'NS309;3-OxiMe-6,7-dichloro-1H-indole-2,3-dione', '(3E)-6,7-dichloro-3-(oxido-lambda~5~-azanylidene)-1,3-dihydro-2H-indol-2-one', 'NS309', 'NS309', '18711-16-5']	229.964983	2.3067600000000006	negative	mcebio	pluskal_mce_1D1_I5_id
KFQYTPMOWPVWEJ-UHFFFAOYSA-N	KFQYTPMOWPVWEJ	CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1	CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1	92206-54-7	['92206-54-7', 'ent-Rotigotine', '1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-', '(Rac)-Rotigotine', 'Racemic N 0437', '6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', 'N-0923', 'N-0437', '5QTR54Z0E1', 'CHEMBL104383', '1-Naphthalenol, 5,6,7,8-tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-', '6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol', 'UNII-5QTR54Z0E1', '6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol', '(+/-)-rotigotine', 'racemic N-0437', 'Racemic rotigotine', '6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', '2-(N-n-Propyl-N-2-thienylethylamino)-5-hydroxytetralin', '6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7,8-tetrahydro-naphthalen-1-ol', 'SCHEMBL50425', 'ROTIGOTINE, (+/-)-', 'DTXSID60861159', 'CHEBI:184910', 'KFQYTPMOWPVWEJ-UHFFFAOYSA-N', 'HMS3652L06', 'HMS3743K05', 'BCP07978', 'BCP12384', 'BDBM50054062', 'HY-15394A', 'PDSP1_001847', 'PDSP2_001830', 'AKOS025311301', 'ROTIGOTINE (+/-)-FORM [MI]', 'SB19528', 'CS-0009365', 'FT-0674467', 'FT-0769486', 'FT-0771906', 'NS00002770', 'A844177', 'L001423', ')-N 0437; N 0437', 'J-002851', '2-(n-propyl-n-2-thienylethylamino)-5-hydroxytetralin', 'Q27262758', '(+/-)-N-0437', '(-)-5-hydroxy-2-[N-n-propyl-N-2-(2-thienyl)ethylamino]tetralin', '(+/-)-5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO)-1-NAPHTHOL', '102120-99-0', '(Rac)-Rotigotine (hydrochloride)', 'rac-Rotigotine Hydrochloride', 'rac-Rotigotine (Hydrochloride)', '6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride', 'N-0923 (Hydrochloride)', 'N 0437 hydrochloride', 'N 0437', '(Rac)-Rotigotine hydrochloride', 'SCHEMBL2597403', 'BCP07021', 'CS-0925', '5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol Hydrochloride', 'AS-77238', 'HY-15394', 'FT-0674465', 'FT-0674466', 'FT-0697484', 'E98866', 'A805399', 'A919999', 'J-000630', '(-)-5,6,7,8-tetrahydro-6-[propyl-[2-(2-thienyl)ethyl]-amino]1-naphthalenol hydrochloride', '(-)-5,6,7,8-tetrahydro-6-[propyl-[2-(2-thienyl)ethyl]-amino]l-naphthalenol hydrochloride', '(-)-5, 6, 7, 8-tetrahydro-6-[propyl [2-(2-thienyl)ethyl]amino]-1-naphthalenol hydrochloride', '(S)-6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride', '92206-54-7', '(Rac)-Rotigotine (hydrochloride)', '102120-99-0']	315.165685	3.639160000000003	positive	mcebio	pluskal_mce_1D1_I5_id
JRVXFGNCHKHBPA-UHFFFAOYSA-N	JRVXFGNCHKHBPA	COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1	COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1	ML-109	['ML-109', '1186649-91-1', 'N-[4-[[5-[5-hydroxy-4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide', 'CHEMBL1515891', 'ML109', 'N-(4-((5-(3-Benzyl-5-hydroxy-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxybenzyl)oxy)phenyl)acetamide', 'N-[4-[[5-(3-benzyl-5-hydroxy-4-oxo-1,2-dihydroquinazolin-2-yl)-2-methoxyphenyl]methoxy]phenyl]acetamide', 'MLS002576689', 'SCHEMBL2240866', 'CHEBI:91942', 'DTXSID401015743', 'GLXC-02618', 'BCP33850', 'EX-A3616', 'BDBM50496706', 'MFCD31746908', 'AKOS037648530', 'ML 109; ML109', 'NCGC00161870-01', 'AC-36479', 'BS-14451', 'SMR001496544', 'HY-114116', 'CS-0069880', 'D81075', 'Q27163740', 'N-(4-(5-(3-benzyl-5-hydroxy-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxybenzyloxy)phenyl)-acetamide', 'N-(4-{[5-(3-benzyl-5-hydroxy-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenyl]methoxy}phenyl)acetamide', 'ML-109', 'ML-109', '1186649-91-1']	523.210721	3.337610000000001	both	mcebio	pluskal_mce_1D1_I5_id
KMRBRMHHDAUXAY-UFIIOMENSA-N	KMRBRMHHDAUXAY	Nc1c2ncn(C3OC(COS(=O)(=O)NC(=O)C(N)CC(=O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]3O)c2ncn1	Asp-AMS	"['Asp-AMS', '828288-98-8', ""5'-O-(L-Alpha-Aspartylsulfamoyl)adenosine"", 'CHEMBL1163057', '(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoic acid', ""5'-O-[N-(L-Aspartyl)sulfamoyl]adenosine"", 'AspSA', 'DSZ', 'BDBM50339907', 'AKOS040732477', 'PD102072', ""5''-O-(L-alpha-aspartylsulfamoyl)adenosine"", 'HY-112860', 'CS-0067151', 'Q27459732', '((S)-2-amino-3-carboxypropanoyl)(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxysulfonyl)amide', '(S)-3-amino-4-(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxysulfonylamino)-4-oxobutanoic acid', ""5'-O-(L-Asp-Aminosulfonyl)adenosine"", 'J3.622.578E', 'Asp-AMS', 'Asp-AMS', '828288-98-8']"	461.096496	-4.601729999999995	both	mcebio	pluskal_mce_1D1_I5_id
INVTYAOGFAGBOE-UHFFFAOYSA-N	INVTYAOGFAGBOE	Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1	Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1	Entinostat	['Entinostat', '209783-80-2', 'ms-275', 'SNDX-275', 'Entinostat (MS-275)', 'MS 275', 'MS-27-275', 'SNDX 275', 'pyridin-3-ylmethyl 4-((2-aminophenyl)carbamoyl)benzylcarbamate', 'MS 27-275', '1ZNY4FKK9H', 'BAY 86-5274', 'N-(2-aminophenyl)-4-(N-(pyridin-3-ylmethoxycarbonyl)aminomethyl)benzamide', 'CHEMBL27759', 'pyridin-3-ylmethyl {4-[(2-aminophenyl)carbamoyl]benzyl}carbamate', 'pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate', 'NSC706995', 'Carbamic acid, N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-, 3-pyridinylmethyl ester', 'BAY86-5274', 'NSC-706995', 'pyridin-3-ylmethyl 4-(2-aminophenylcarbamoyl)benzylcarbamate', 'MS-275-27', 'Carbamic acid, N-((4-(((2-aminophenyl)amino)carbonyl)phenyl)methyl)-, 3- pyridinylmethyl ester', 'pyridin-3-ylmethyl 4-((2-aminophenyl)carbamoyl)benzylcarbamate.', 'pyridin-3-ylmethyl N-({4-[(2-aminophenyl)carbamoyl]phenyl}methyl)carbamate', 'N-[[4-[(2-aminoanilino)-oxomethyl]phenyl]methyl]carbamic acid 3-pyridinylmethyl ester', 'entinostatum', 'N-(2-aminophenyl)-4-[N-(pyridin-3-ylmethoxycarbonyl)aminomethyl]benzamide', 'Entinostat, free base', 'ENTINOSTAT [INN]', 'ENTINOSTAT [JAN]', 'Entinostat [USAN:INN]', 'UNII-1ZNY4FKK9H', 'ENTINOSTAT [USAN]', '3-Pyridinylmethyl ((4-(((2-aminophenyl)amino)carbonyl)phenyl)methyl)carbamate', 'benzamide-type inhibitor, 3', 'Carbamic acid, ((4-(((2-aminophenyl)amino)carbonyl)phenyl)methyl)-, 3-pyridinylmethyl ester', 'ENTINOSTAT [WHO-DD]', 'Entinostat(MS-27-275)', 'MLS006010183', 'Entinostat (JAN/USAN/INN)', 'SCHEMBL148309', 'GTPL7007', 'DTXSID0041068', 'BDBM19410', 'EX-A038', 'CHEBI:132082', 'BCPP000155', 'HMS3426G07', 'HMS3648K12', 'HMS3654O11', 'HMS3744O17', 'AMY31163', 'BCP01824', 'HB3983', 'MFCD08272435', 'NSC756642', 's1053', 'Entinostat (MS-275;SNDX-275)', '3-pyridylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate', 'AKOS024262667', 'N-(2-Aminophenyl)-4-[N-(pyridin-3-yl-methoxycarbonyl)aminomethyl]benzamide', 'AC-8968', 'BCP9000967', 'Carbamic acid, 3-pyridinylmethyl ester', 'CCG-208680', 'CS-0511', 'DB11841', 'Entinostat (MS-275, SNDX-275)', 'NSC 706995', 'NSC-756642', 'SB16665', 'Carbamic acid, [[4-[[(2-aminophenyl)carbaonyl]phenyl]methyl]-, 3-pyridinylmethyl ester', 'NCGC00165833-01', 'NCGC00165833-02', 'NCGC00165833-03', 'NCGC00165833-04', 'NCGC00165833-11', 'NCGC00165833-13', 'AS-17906', 'BP-25653', 'HY-12163', 'NCI60_038022', 'SMR004458705', 'MS-275, A HDAC1 and HDAC3 inhibitor', 'ZK 244894', 'E1454', 'FT-0667871', 'NS00068485', 'SW219667-1', 'D09338', 'EN300-6488260', 'A815057', 'MS-275,Entinostat, SNDX-275, MS-27-275', 'SR-01000946382', 'Q1281020', 'SR-01000946382-1', 'W-201831', 'BRD-K77908580-001-02-1', 'BRD-K77908580-001-04-7', 'Z2037280922', '(pyridin-3-yl)methyl 4-(2-aminophenylcarbamoyl)benzylcarbamate', 'pyridin-3-ylmethyl4-((2-aminophenyl)carbamoyl)benzylcarbamate', 'Pyridin-3-ylmethyl ({4-[(2-aminophenyl)carbamoyl]phenyl}methyl)carbamate', '(pyridin-3-yl)methyl N-({4-[(2-aminophenyl)carbamoyl]phenyl}methyl)carbamate', 'N-[[4-[[(2-Aminophenyl)amino]carbonyl]phenyl]methyl]-3-pyridinylmethyl ester, carbamic acid', 'N-[[4-[[(2-Aminophenyl)amino]carbonyl]phenyl]methyl]carbamic acid 3-pyridinylmethyl ester', 'SNDX 275;3-pyridylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate', 'MS275', 'Entinostat (MS-275,SNDX-275)', 'MS-275 - Entinostat', 'ACT06782', '442532-99-2', 'EC-000.2117', 'MS-275; SNDX-275', 'Entinostat', 'Entinostat', '209783-80-2']	376.153541	2.417150000000001	both	mcebio	pluskal_mce_1D1_I6_id
OCSMOTCMPXTDND-OUAUKWLOSA-N	OCSMOTCMPXTDND	CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(=O)NO)C(C)(C)C	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	Marimastat	"['Marimastat', '154039-60-8', 'BB-2516', 'BB 2516', 'Marimastat (BB-2516)', 'BB2516', 'D5EQV23TDS', ""(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide"", '(2R,3S)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-N4,3-dihydroxy-2-isobutylsuccinamide', 'BB2516;TA2516', 'NSC-719333', 'CHEMBL279785', 'CHEBI:50662', 'Marimastat [USAN]', 'KB-R 8898', 'GI-5712', 'TA-2516', '(2S,3R)-3-(((1S)-2,2-Dimethyl-1-(methylcarbamoyl)propyl)carbamoyl)-2-hydroxy-5-methylhexanohydroxamic acid', '(2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N(1),2-dihydroxy-3-(2-methylpropyl)butanediamide', ""(2S,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N',2-dihydroxy-3-(2-methylpropyl)butanediamide"", '(2s,3r)-N~4~-[(1s)-2,2-Dimethyl-1-(Methylcarbamoyl)propyl]-N~1~,2-Dihydroxy-3-(2-Methylpropyl)butanediamide', 'Butanediamide, N4-((1S)-2,2-dimethyl-1-((methylamino)carbonyl)propyl)-N1,2-dihydroxy-3-(2-methylpropyl)-, (2S,3R)-', 'Butanediamide, N4-[(1S)-2,2-dimethyl-1-[(methylamino)carbonyl]propyl]-N1,2-dihydroxy-3-(2-methylpropyl)-, (2S,3R)-', 'SMR002530328', 'Marimastat (USAN/INN)', 'UNII-D5EQV23TDS', 'Marimistat', 'Marimastat [USAN:INN:BAN]', 'MFCD00866242', '(2S,3R)-3-[[(1S)-2,2-Dimethyl-1-(methylcarbamoyl)propyl]carbamoyl]-2-hydroxy-5-methylhexanohydroxamic acid', 'Butaneamide,2-dimethyl-1-[(methylamino)carbonyl]propyl]- N1,2-dihydroxy-3-(2-methylpropyl)-, (2S,3R)-', '(2S,3R)-3-(((1S)-2,2-Dimethyl-1-(methylcarbamoxy)propyl)carboyl)-2-hydroxy-5-methylhexanohydroxamic acid', '3hy7', 'MARIMASTAT [MI]', 'MARIMASTAT [INN]', 'D03795', 'MARIMASTAT [MART.]', 'MARIMASTAT [WHO-DD]', 'SCHEMBL34033', 'MLS003899230', 'MLS006010669', 'cid_119031', 'GTPL5220', 'Marimastat, >=98% (HPLC)', 'AMY6910', 'DTXSID20165524', 'EX-A643', 'BDBM50063917', 'GI5712', 'NSC689451', 'NSC719333', 's7156', 'TA2516', 'AKOS024457206', 'CCG-267821', 'CS-3456', 'DB00786', 'GI 5712', 'NSC 719333', 'NSC-689451', 'TA 2516', 'Marimastat - CAS 154039-60-8', 'AC-35828', 'AS-57129', 'Butanediamide, N(sup 4)-(2,2-dimethyl-1-((methylamino)carbonyl)propyl)-N(sup 1),2-dihydroxy-3-(2-methylpropyl)-, (2S-(N(sup 4)(R*),2R*,3S*))-', 'Butanediamide, N4-(2,2-dimethyl-1-((methylamino)carbonyl)propyl)-N1,2-dihydroxy-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-', 'HY-12169', 'NS00068619', 'J-009063', 'Q6763659', '(2R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide', ""(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)butanediamide"", '(2S,3R)-N4-[(1S)-2,2-Dimethyl-1-[(methylamino)carbonyl]propyl]-N1,2-dihydroxy-3-(2-methylpropyl)butanediamide', 'BB2516, (2S,3R)-N4-[(1S)-2,2-Dimethyl-1-[(methylamino)carbonyl] propyl]-N1,2-dihydroxy-3-(2-methylpropyl)butanediamide', 'BUTANEDIAMIDE, N(SUP 4)-(2,2-DIMETHYL-1-((METHYLAMINO)CARBONYL)PROPYL)-N1,2-DIHYDROXY-3-(2-METHYLPROPYL)-, (2S-(N4(R*),2R*,3S*))-', ""(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N\\',3-dihydroxy-2-(2-methylpropyl)butanediamide"", 'BB2516; TA2516', 'Marimastat', 'Marimastat', '154039-60-8']"	331.210721	-0.208099999999999	both	mcebio	pluskal_mce_1D1_I6_id
HRNLUBSXIHFDHP-UHFFFAOYSA-N	HRNLUBSXIHFDHP	Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1	Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1	Mocetinostat	['Mocetinostat', '726169-73-9', 'MGCD0103', 'MGCD-0103', 'Peroxidase', 'MGCD 0103', 'N-(2-AMINOPHENYL)-4-([[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO]METHYL)BENZAMIDE', '9003-99-0', 'Mocetinostat (MGCD0103)', 'N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide', 'MG0103', 'MGCD0103 (Mocetinostat)', 'Mocetinostat (MGCD-0103)', 'MG 0103', 'A6GWB8T96J', 'CHEMBL272980', 'MG-0103', 'N-(2-Aminophenyl)-4-((4-pyridin-3-ylpyrimidin-2-ylamino)methyl)benzamide', '726169-73-9 (free base)', 'N-(2-aminophenyl)-4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzamide', 'N-(2-aminophenyl)-4-[[[4-(3-pyridyl)pyrimidin-2-yl]amino]methyl]benzamide', 'MFCD10565970', 'Mocetinostat (USAN/INN)', 'N-(2-aminophenyl)-4-(((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)benzamide', 'n-(2-aminophenyl)-4-[(4-pyridin-3-ylpyrimidin-2-ylamino)methyl]benzamide', 'Benzamide, N-(2-aminophenyl)-4-(((4-(3-pyridinyl)-2-pyrimidinyl)amino)methyl)-', 'Mocetinostat [USAN]', 'Mocetinostat [USAN:INN]', 'UNII-A6GWB8T96J', 'Myeloperoxidase (USAN)', 'MGCD010,3Mocetinostat', 'MOCETINOSTAT [INN]', 'MLS006010181', 'MOCETINOSTAT [WHO-DD]', 'SCHEMBL157027', 'GTPL7008', 'BDBM24624', 'CHEBI:94525', 'DTXSID80222945', 'EX-A049', 'HRNLUBSXIHFDHP-UHFFFAOYSA-N', 'BCPP000163', 'HMS3426I07', 'HMS3654K06', 'BCP01814', 'NSC760143', 's1122', 'AKOS016340325', 'BCP9000925', 'BD-0114', 'CCG-208763', 'CS-0502', 'DB11830', 'NSC-760143', 'SB16666', 'NCGC00263182-01', 'NCGC00263182-02', 'NCGC00263182-11', 'AC-30281', 'HY-12164', 'SMR004701289', 'FT-0627651', 'FT-0741876', 'NS00071043', 'SW218130-2', 'D09641', 'D09643', 'AU-004/43508107', 'Q424869', 'J-522866', 'BRD-K16485616-001-01-4', 'BRD-K16485616-001-04-8', 'N-(2-aminophenyl)-4-((4-(pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide', 'N-(2-aminophenyl)-4-({[4-(3-pyridinyl)-2-pyrimidinyl]amino}methyl)benzamide', 'N-(2-Aminophenyl)-4-([[4-(pyridin-3-yl)pyrimidin-2-yl]amino]methyl)benzamide;MGCD0103;Mocetinostat;MGCD0103(Mocetinostat)', 'Mocetinostat (MGCD0103, MG0103)', 'Horseradish peroxidase', 'MGCD0103 - Mocetinostat', 'BBL102287', 'STL556086', 'EC-000.2284', 'Mocetinostat', 'Mocetinostat', '726169-73-9']	396.169859	2.35393	both	mcebio	pluskal_mce_1D1_I6_id
PHENTWJNXGESKT-RMKNXTFCSA-N	PHENTWJNXGESKT	O=C(O)CCSC(SCCc1ccccc1)c1ccc(C=Cc2c3ccc(Cl)cc3ncc2)cc1	O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2c3ccc(Cl)cc3ncc2)cc1	LV-320	['LV-320', 'CHEMBL4559082', '2449093-46-1', 'SCHEMBL22616765', 'BDBM50528268', 'AKOS040733635', 'MS-29644', 'HY-112711', 'CS-0062842', '3-[[4-[(E)-2-(7-chloroquinolin-4-yl)ethenyl]phenyl]-(2-phenylethylsulfanyl)methyl]sulfanylpropanoic acid', 'LV-320', 'LV-320', '2449093-46-1']	519.109349	7.593740000000007	both	mcebio	pluskal_mce_1D1_I6_id
WFSARWQASFQZMG-VXKWHMMOSA-N	WFSARWQASFQZMG	Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(C1COCCC1O)C2	Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2	TAK-071	['TAK-071', '1820812-16-5', 'UNII-59XC9G796Y', '59XC9G796Y', '4-Fluoro-2-((3S, 4S)-4-hydroxytetrahydro-2H-pyran-3-yl)-5-methyl-6-(4(1H-pyrazol-1-yl)benzyl)-2, 3-dihydro-1H-isoindol-1-one', 'L-Threo-pentitol, 1,5-anhydro-2,4-dideoxy-2-(4-fluoro-1,3-dihydro-5-methyl-1-oxo-6-((4-(1H-pyrazol-1-yl)phenyl)methyl)-2H-isoindol-2-yl)-', '4-fluoro-2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one', '6-(4-(1H-PYRAZOL-1-YL)BENZYL)-4-FLUORO-2-((3S,4S)-4-HYDROXYTETRAHYDRO-2H-PYRAN-3-YL)-5-METHYLISOINDOLIN-1-ONE', 'CHEMBL4594351', 'SCHEMBL17201222', 'GTPL12302', 'WFSARWQASFQZMG-VXKWHMMOSA-N', 'AKOS040739717', 'AC-31580', 'MS-27399', 'HY-122190', 'CS-0082523', 'D77973', '1,5-anhydro-2,4-dideoxy-2-(4-fluoro-5-methyl-1-oxo-6-(4-(1H-pyrazol-1-yl)benzyl)-1,3-dihydro-2H-isoindol-2-yl)-L-threo-pentitol', '4-fluoro-2-[(3s,4s)-4-hydroxytetrahydro-2h-pyran-3-yl]-5-methyl-6-[4-(1h-pyrazol-1-yl)benzyl]-2,3-dihydro-1h-isoindol-1-one', 'TAK-071', 'TAK-071', '1820812-16-5']	421.18017	2.5526599999999995	positive	mcebio	pluskal_mce_1D1_I6_id
FYBHCRQFSFYWPY-UHFFFAOYSA-N	FYBHCRQFSFYWPY	c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1	c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1	Purmorphamine	['Purmorphamine', '483367-10-8', 'Shh Signaling Antagonist VI', '2-(1-Naphthoxy)-6-(4-morpholinoanilino)-9-cyclohexylpurine', 'Purmorphamine [MI]', 'Purmorphamine (GMP)', '9-cyclohexyl-N-(4-morpholinophenyl)-2-(naphthalen-1-yloxy)-9H-purin-6-amine', 'PB12M2F8KY', 'CHEMBL1221984', 'CHEBI:63053', '9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-naphthalen-1-yloxypurin-6-amine', '9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-2-(naphthalen-1-yloxy)-9H-purin-6-amine', '9H-Purin-6-amine, 9-cyclohexyl-N-(4-(4-morpholinyl)phenyl)-2-(1-naphthalenyloxy)-', '9-Cyclohexyl-N-(4-(4-morpholinyl)phenyl)-2-(1-naphthalenyloxy)-9H-purin-6-amine', '9-Cyclohexyl-N-[4-(4-morpholinyl)phenyl]-2-(1-naphthalenyloxy)-9H-purin-6-amine', '2-(1-Napthoxy)-6-(4-morpholinoanilino)-9-cyclohexylpurine', '9-Cyclohexyl-N-[4-(morpholinyl)phenyl]-2-(1-naphthalenyloxy)-9H-purin-6-amine', 'UNII-PB12M2F8KY', 'C31H32N6O2', 'MolMap_000073', 'MLS006010334', 'SCHEMBL1548273', 'GTPL10356', 'DTXSID20415293', 'EX-A348', 'FYBHCRQFSFYWPY-UHFFFAOYSA-N', 'HMS3650O20', 'HMS3651D16', 'AMY20087', 'BCP03687', 'BDBM50324671', 'HB3412', 'HSCI1_000224', 'HY-15108G', 'MFCD09037557', 'NSC747596', 's3042', 'AKOS024458218', 'CCG-269857', 'CS-1135', 'NSC-747596', 'SB19498', 'NCGC00344053-01', 'NCGC00344053-09', 'Purmorphamine - CAS 483367-10-8', 'AS-56474', 'HY-15108', 'SMR004701397', 'CS-0626102', 'FT-0674154', 'SW219909-1', 'F11453', 'A871928', 'SR-01000946316', 'J-519503', 'SR-01000946316-1', 'BRD-K73397362-001-01-7', 'Q15409344', '9-Cyclohexyl-N-[4-(4-morpholinyl)ph enyl]-2-(1-naphthalenyloxy)-9H-purin-6-amine', '9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-2-(naphthalen-1-yloxy)-9H-purin-6 -amine', 'DA-05531', 'Purmorphamine', 'Purmorphamine', '483367-10-8']	520.258674	3.933710000000002	positive	mcebio	pluskal_mce_1D1_I6_id
GNMUEVRJHCWKTO-FQEVSTJZSA-N	GNMUEVRJHCWKTO	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1	birabresib	['birabresib', '202590-98-5', 'OTX015', 'OTX-015', 'MK-8628', 'OTX 015', 'OTX-015 anhydrous', 'Birabresib [USAN]', '(S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-hydroxyphenyl)acetamide', 'Y-803 anhydrous', 'OTX015 ANHYDROUS', 'X40LKS49S3', '6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6S)-', '(S)-2-(4-(4-Chlorophenyl)-2,3,9-triMethyl-6H-thieno[3,2-f][1,2,4]-triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-hydroxyphenyl)acetaMide', 'OTX015  pound MK 8628/Birabresib pound(c)', '6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6S)-', '(S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-hydroxyphenyl)acetamide.', '2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide', 'C25H22ClN5O2S', 'UNII-X40LKS49S3', 'MK-8628;Birabresib', 'OTX015 (Birabresib)', 'BIRABRESIB [INN]', 'Birabresib (USAN/INN)', 'BIRABRESIB [WHO-DD]', 'GTPL8359', 'SCHEMBL2898131', 'CHEMBL3581647', 'EX-A640', 'CHEBI:191051', 'GNMUEVRJHCWKTO-FQEVSTJZSA-N', 'DTXSID701103937', 'BDBM50092312', 'MFCD26960949', 'NSC778747', 's7360', 'AKOS027323345', 'CCG-264724', 'CS-1598', 'DB15189', 'GS-9310', 'NSC-778747', 'NCGC00356067-01', 'NCGC00356067-12', '(6S)-4-(4-Chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide', 'AC-35281', 'BP-25368', 'HY-15743', 'OTX015, >=98% (HPLC)', 'O0482', 'D10911', 'J-690257', 'Q27075296', '(S)-2-(4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-hydroxyphenyl)acetamide, AldrichCPR', '(S)-N-(4-hydroxyphenyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide', '2-((6S)-4-(4-CHLOROPHENYL)-2,3,9-TRIMETHYL-6H-THIENO(3,2- F)(1,2,4)TRIAZOLO(4,3-A)(1,4)DIAZEPIN-6-YL)- N-(4-HYDROXYPHENYL)ACETAMIDE', '2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f]-[1, 2, 4] triazolo [4,3-a] [1, 4] diazepin-6-yl]-N-(4-hydroxyphenyl)-acetamide dehydrate', '2-[(9S)-7-(4-CHLOROPHENYL)-4,5,13-TRIMETHYL-3-THIA-1,8,11,12-TETRAAZATRICYCLO[8.3.0.0(2),?]TRIDECA-2(6),4,7,10,12-PENTAEN-9-YL]-N-(4-HYDROXYPHENYL)ACETAMIDE', '6JE', 'OTX-015; MK-8628', 'birabresib', 'Birabresib', '202590-98-5']	491.118274	4.172670000000003	both	mcebio	pluskal_mce_1D1_I6_id
KQEPIRKXSUIUTH-UHFFFAOYSA-N	KQEPIRKXSUIUTH	O=C1CSC(c2ccccc2Cl)c2c(ccc(Cl)c2)N1	O=C1CSC(c2ccccc2Cl)c2c(ccc(Cl)c2)N1	75450-34-9	['75450-34-9', 'CGP 37157', 'CGP37157', 'CGP-37157', '7-Chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2(3H)-one', 'CHEMBL1495071', '7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one', 'C15H11Cl2NOS', 'BSPBio_001556', 'KBioGR_000276', 'KBioSS_000276', 'SCHEMBL869274', '4,1-Benzothiazepin-2(3H)-one, 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-', 'CHEBI:91650', 'GTPL11611', 'KBio2_000276', 'KBio2_002844', 'KBio2_005412', 'KBio3_000551', 'KBio3_000552', 'YSSJ00988', 'DTXSID60996899', 'Bio1_000408', 'Bio1_000897', 'Bio1_001386', 'Bio2_000276', 'Bio2_000756', 'HMS1361N18', 'HMS1791N18', 'HMS1989N18', 'HMS3267K16', 'HMS3402N18', 'HMS3412I15', 'HMS3676I15', 'HMS3867M03', 'BDBM50139422', 'CM-119', 'HB1132', 'HSCI1_000330', 'AKOS024456390', 'IDI1_034026', 'NCGC00025008-02', 'NCGC00025008-03', 'HY-15754', 'MS-24819', 'CS-0008572', 'E0002', 'FT-0641565', 'CGP-37157, >=98% (HPLC), powder', 'SR-01000597388', 'SR-01000597388-1', 'BRD-A35623999-001-02-4', 'BRD-A35623999-001-03-2', 'BRD-A35623999-001-04-0', 'CGP-37157 - CAS 75450-34-9', 'Q27163475', '7-Chloro-5-(2-chlorophenyl)-3,5-dihydro-4,1-benzothiazepin-2-ol', '7-chloro-5-(2-chlorophenyl)-1,5-dihydrobenzo[e][1,4]thiazepin-2(3H)-2weeks', 'DB-055958', '7-Chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2 (3H)-one', '7-Chloro-5-(2-chlorophenyl)-3,5-dihydrobenzo[e][1,4]thiazepin-2(1H)-one', '75450-34-9', 'CGP37157', '75450-34-9']	322.99384	4.278070000000002	missing	mcebio	pluskal_mce_1D1_I6_id
AZSRSNUQCUDCGG-UHFFFAOYSA-N	AZSRSNUQCUDCGG	C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	Mobocertinib	['Mobocertinib', '1847461-43-1', 'TAK-788', 'AP32788', 'TAK788', 'AP-32788', 'Exkivity', 'Mobocertinib [INN]', '39HBQ4A67L', 'Mobocertinib [USAN]', 'propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate', 'Mobocertinib(TAK-788)', 'UNII-39HBQ4A67L', 'Isopropyl 2-((5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenyl)amino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', '1-Methylethyl 2-[[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]amino]-4-(1-methyl-1H-indol-3-yl)-5-pyrimidinecarboxylate', '5-Pyrimidinecarboxylic acid, 2-((4-((2-(dimethylamino)ethyl)methylamino)-2-methoxy-5-((1-oxo-2-propen-1-yl)amino)phenyl)amino)-4-(1-methyl-1H-indol-3-yl)-, 1-methylethyl ester', 'Propan-2-yl 2-(5-(acryloylamino)-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyanilino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', 'example 94 (WO2015195228A1)', 'example 94 [WO2015195228A1]', 'propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', 'Mobocertinib (TAK788)', 'Mobocertinib [USAN:INN]', 'MOBOCERTINIB [WHO-DD]', 'CHEMBL4650319', 'SCHEMBL17373133', 'GTPL10468', 'TAK 788', 'BDBM368374', 'DTXSID201336749', 'EGFR/HER2 Inhibitor TAK-788', 'BCP31045', 'EX-A3392', 'US10227342, Example 10', 'XYC46143', 'MFCD32669806', 'NSC825519', 's6813', 'TAK-788;AP32788', 'WHO 11183', 'AKOS040759315', 'AT30193', 'NSC-825519', 'AC-36436', 'AP 32788', 'MS-30474', 'HY-135815', 'CS-0114256', 'D81621', 'A934607', 'TAK-788;TAK 788; TAK788; AP32788; AP-32788; AP 32788', 'Isopropyl 2-(5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenylamino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', '2389149-74-8', 'Mobocertinib (succinate)', 'Mobocertinib succinate', 'TAK-788 succinate', 'AP32788 succinate', 'AP-32788 succinate', '53QIA92ZEE', 'UNII-53QIA92ZEE', 'Propan-2-yl 2-(5-(acryloylamino)-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyanilino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate succinate', '788Succinic acid', 'CHEMBL4802239', 'GLXC-25145', 'BCP33315', 'EX-A3982', 'MOBOCERTINIB SUCCINATE [JAN]', 'AT30194', 'HY-135815A', 'MOBOCERTINIB SUCCINATE [WHO-DD]', 'MS-31177', 'MOBOCERTINIB SUCCINATE [ORANGE BOOK]', 'CS-0114257', 'butanedioic acid;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate', 'Propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate Succinate', 'TAK-788 succinate; AP32788 succinate;TAK 788 succinate; AP 32788 succinate;TAK788 succinate; AP-32788 succinate', 'TAK-788 (succinate); AP32788 (succinate)', 'Mobocertinib', 'Mobocertinib (succinate)', '2389149-74-8']	585.306353	2.2270000000000003	positive	mcebio	pluskal_mce_1D1_I6_id
JWMFLBAPPIWNGG-UHFFFAOYSA-N	JWMFLBAPPIWNGG	O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc23)c1	O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc23)c1	NMS-859	['NMS-859', '1449236-96-7', '2-chloro-N-(3-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)phenyl)acetamide', 'CHEMBL3220939', '2-Chloro-N-{3-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]-phenyl}acetamide', 'C15H12ClN3O3S', 'NMS859', 'SCHEMBL24837121', 'BCP19908', 'BDBM50500331', 'AKOS030526549', 'CS-3929', 'NCGC00384179-01', 'NCGC00384179-02', 'HY-15714', 'F85119', 'A908224', '2-chloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetamide', 'N-[3-[(1,2-Benzoisothiazole 1,1-dioxide)-3-ylamino]phenyl]-2-chloroacetamide', 'NMS-859', 'NMS-859', '1449236-96-7']	349.02879	1.5009599999999998	both	mcebio	pluskal_mce_1D1_I6_id
RWVIMCIPOAXUDG-UHFFFAOYSA-N	RWVIMCIPOAXUDG	O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O	O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O	dnqx	['dnqx', '2379-57-9', '6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione', 'FG 9041', 'FG-9041', '6,7-Dinitro-1,4-dihydro-quinoxaline-2,3-dione', '6,7-Dinitroquinoxaline-2,3-dione (DNQX)', '6,7-Dinitroquinoxaline-2,3(1H,4H)-dione', '2,3-Quinoxalinedione, 1,4-dihydro-6,7-dinitro-', '6,7-dinitro-2,3-quinoxalinediol', '62T278S1MX', 'MFCD00069257', 'SR-01000075442', 'UNII-62T278S1MX', 'C8H4N4O6', '1ftl', 'Tocris-0189', 'Lopac-D-0540', 'Biomol-NT_000182', '1,4-Dihydro-6,7-Dinitro-2,3-Quinoxalinedione', 'Lopac0_000345', 'Oprea1_127694', 'MLS000705107', 'SCHEMBL594575', 'BPBio1_001176', 'CHEMBL155265', 'SCHEMBL8128055', 'CHEBI:93492', 'DTXSID60178476', 'HMS2599K21', 'HMS3261E11', 'HMS3266C03', 'HMS3411A15', 'HMS3675A15', 'BCP34647', 'DNQX, >=98% (TLC)', 'Tox21_500345', 'HB0261', 'AKOS000448016', 'AKOS005066561', 'CCG-204440', 'CS-5935', 'DB03759', 'LP00345', 'SDCCGSBI-0050333.P002', 'NCGC00015319-01', 'NCGC00015319-02', 'NCGC00015319-03', 'NCGC00015319-04', 'NCGC00015319-05', 'NCGC00015319-06', 'NCGC00015319-13', 'NCGC00024490-01', 'NCGC00024490-02', 'NCGC00024490-03', 'NCGC00024490-04', 'NCGC00261030-01', 'AC-33199', 'AS-55799', 'HY-15067', 'SMR000230466', 'EU-0100345', 'FT-0620868', 'NS00071564', 'D 0540', 'FG 9041;FG9041;FG-9041', '2,3-Quinoxalinedione,1,4-dihydro-6,7-dinitro-', 'AE-641/00586054', 'SR-01000313889', 'J-015214', 'SR-01000075442-1', 'SR-01000075442-3', 'SR-01000313889-1', 'BRD-K64400208-001-01-8', 'BRD-K64400208-001-02-6', 'BRD-K85266041-304-01-7', '6,7-dinitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione', '6,7-dinitroquinoxaline-2,3-diol', 'STL431184', 'STL507389', 'A13882', 'dnqx', 'DNQX', '2379-57-9']	252.013084	0.6429399999999998	negative	mcebio	pluskal_mce_1D1_I7_id
KUWPCJHYPSUOFW-YBXAARCKSA-N	KUWPCJHYPSUOFW	O=[N+]([O-])c1ccccc1OC1OC(CO)C(O)C(O)C1O	O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	369-07-3	['369-07-3', '2-Nitrophenyl-beta-D-galactopyranoside', 'ONPG', '2-Nitrophenyl beta-D-galactopyranoside', 'o-Nitrophenyl beta-D-galactopyranoside', '2-Nitrophenyl beta-D-galactoside', '2-Nitrophenyl b-D-galactopyranoside', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triol', '8RFX6AT9WP', '.beta.-D-Galactopyranoside, 2-nitrophenyl', '30677-14-6', 'CHEBI:90144', 'o-Nitrophenyl .beta.-galactoside', 'o-Nitrophenyl .beta.-D-galactoside', 'MFCD00063255', 'Galactopyranoside, o-nitrophenyl, .beta.-D-', '1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE', 'o-NPG', '1-O-(O-NITROPHENYL)-BETA-D-GALACTOPYRANOSE', 'Nitrophenylgalactopyranosides', 'NITROPHENYLGALACTOSIDES', '2-Nitrophenyl -D-galactopyranoside', 'MFCD00065048', 'NSC-83631', 'o-Nitrophenyl-beta-D-galactoside', 'o-Nitrophenyl .beta.-D-galactopyranoside', 'o-Nitrophenyl-.beta.-D-galactopyranoside', '2-Nitrophenyl .beta.-D-galactopyranoside', '2-Nitrophenyl-.beta.-D-galactopyranoside', '2-Nitrophenyl-b-D-galactopyranoside', 'EINECS 206-716-1', 'EINECS 250-286-8', 'b-D-Galactopyranoside, 2-nitrophenyl', '28347-45-7', 'UNII-8RFX6AT9WP', 'MLS000851125', 'SCHEMBL148124', '2-Nitrophenyl hexopyranoside #', '2-(hydroxymethyl)-6-(2-nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triol', 'CHEMBL1229648', 'o-Nitrophenyl beta-D-galactoside', 'DTXSID10861907', 'o-nitrophenyl beta-D-galacto-side', 'HMS2802N20', 'b-D-Galactoside,2-nitrophenyl(9ci)', 'o-Nitrophenyl ?-D-Galactopyranoside', 'o-Nitrophenyl-ss-D-galactopyranoside', 'beta-D-Galactopyranoside, nitrophenyl', 'CCG-45946', 'NSC 83631', 'AKOS005259557', 'AKOS016008685', 'AKOS040744333', 'DB01920', '2-Nitrophenyl-I(2)-D-galactopyranoside', 'beta-D-Galactopyranoside, 2-nitrophenyl', 's12078', 'NCGC00246663-01', 'AC-24638', 'AS-62630', 'HY-15926', 'SMR000457368', 'Galactopyranoside, o-nitrophenyl, beta-D-', '2-NITROPHENYL .BETA.-D-GALACTOSIDE', 'ONPG;2-Nitrophenyl -D-galactoside-(1,5)', 'ORTHO-NITROPHENYL-.BETA.-GALACTOSIDE', 'N0418', 'NS00122991', '2-Nitrophenyl |A-D-galactopyranoside (ONPG)', 'O-NITROPHENYL-.BETA.-GALACTOPYRANOSIDE', '2-Nitrophenyl-.beta.-.delta.-galactopyranoside', 'M02731', 'O-NITROPHENOL .BETA.-D-GALACTOPYRANOSIDE', 'Q287775', 'SR-01000635683-1', '2-Nitrophenyl beta-D-galactopyranoside, >=98% (enzymatic)', '2-Nitrophenyl beta-D-galactopyranoside, >=99.0% (HPLC)', '2-Nitrophenyl-beta-D-galactopyranoside,o-nitrophenyl-beta-D-galactopyranoside;o-nitrophenyl-beta-D-galactoside;niphgal;onpg', '2-Nitrophenyl β-D-galactopyranoside', '369-07-3', 'ONPG', '369-07-3']	301.079766	-2.06952	negative	mcebio	pluskal_mce_1D1_I7_id
GJUFPAZNBPFNRI-UHFFFAOYSA-N	GJUFPAZNBPFNRI	COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1	COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1	447410-57-3	['447410-57-3', 'SB-756050', 'SB756050', '1,4-bis((3,4-dimethoxyphenyl)sulfonyl)-1,4-diazepane', 'SB-050', 'F3EST236LD', '1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-1,4-diazepane', '1H-1,4-Diazepine, 1,4-bis((3,4-dimethoxyphenyl)sulfonyl)hexahydro-', 'ChemDiv1_023869', 'UNII-F3EST236LD', 'Oprea1_447981', 'SCHEMBL4174350', 'CHEMBL4303545', 'HMS654M21', 'DTXSID201025986', 'BCP32623', 'XSA41057', 's6741', 'AKOS002288258', 'CS-6960', 'AC-33169', 'MS-29293', 'HY-102016', 'SB 756050', 'EU-0041636', 'VU0093533-2', 'N16885', 'EN300-6492961', 'SB 756050; SB756050', 'SR-01000463010', 'SR-01000463010-1', '1,4-bis(3,4-dimethoxybenzenesulfonyl)-1,4-diazepane', 'F1018-1711', 'Z223304562', 'STK354135', '447410-57-3', 'SB756050', '447410-57-3']	500.128708	-0.2593599999999962	both	mcebio	pluskal_mce_1D1_I7_id
RSAAOPBSIPAHOK-NHUGIYAUSA-N	RSAAOPBSIPAHOK	CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O	CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O	MK-2206 (dihydrochloride)	['MK-2206 (dihydrochloride)', '142479-13-8', 'CEF8, Influenza Virus NP (383-391)', 'MK-2206 (2HCl)', 'HY-P1835', 'AKOS040764030', 'HY-10358', 'TS-10397', 'CS-0096537', 'NH2-Ser-Arg-Tyr-Trp-Ala-Ile-Arg-Thr-Arg-COOH', '1032350-13-2', 'MK-2206 (dihydrochloride)', 'MK-2206 (dihydrochloride)', '1032350-13-2']	1207.657424	-6.451350000000003	missing	mcebio	pluskal_mce_1D1_I7_id
PHGWDAICBXUJDU-UHFFFAOYSA-N	PHGWDAICBXUJDU	O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12	O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12	(Rac)-WAY-161503	['(Rac)-WAY-161503', 'WAY-161503', '75704-24-4', 'CHEMBL301466', '8,9-dichloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one', '8,9-dichloro-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5(6H)-one', '8,9-Dichloro-1H,2H,3H,4H,4aH,5H,6H-pyrazino[1,2-a]quinoxalin-5-one', '8,9-dichloro-2,3,4,4a-tetrahydro-1H-pyrazino(1,2-a)quinoxalin-5(6H)-one', '1H-Pyrazino[1,2-a]quinoxalin-5(6H)-one, 8,9-dichloro-2,3,4,4a-tetrahydro-', 'SCG2HM6F3D', 'SCHEMBL255572', 'CHEBI:91788', 'PHGWDAICBXUJDU-UHFFFAOYSA-N', 'BDBM50091822', 'AKOS017560564', 'HY-103138A', 'MS-23847', 'CS-0109487', 'F97572', 'L019828', 'Q7946880', 'BRD-A62021152-003-01-8', '8,9-Dichloro-2,3,4,4a-tetrahydro-1H,6H-pyrazino[1,2-a]quinoxalin-5-one', '8,9-dichloro-2,3,4,4a-tetrahydro-1H-pyrazino-[1,2-a]quinoxalin-5(6H)-one', '(Rac)-WAY-161503', '(Rac)-WAY-161503', '75704-24-4']	271.027917	0.96248	positive	mcebio	pluskal_mce_1D1_I7_id
LCFUJBSKPDPGKO-UHFFFAOYSA-N	LCFUJBSKPDPGKO	COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1	COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1	BI-6C9	['BI-6C9', '791835-21-7', 'N-[4-(4-aminophenyl)sulfanylphenyl]-4-[(4-methoxyphenyl)sulfonylamino]butanamide', 'N-(4-((4-Aminophenyl)thio)phenyl)-4-(4-methoxyphenylsulfonamido)butanamide', 'N-[4-[(4-Aminophenyl)thio]phenyl]-4-[[(4-methoxyphenyl)sulfonyl]amino]-Butanamide', 'BI6C9', 'SCHEMBL3088138', 'CHEMBL1609311', 'DTXSID20468365', 'C23H25N3O4S2', 'AKOS037649248', 'BI-6C9, >=97% (HPLC), solid', 'NCGC00165738-01', 'BS-17551', 'HY-103661', 'CS-0029592', 'D70075', 'N-(4-(4-Aminophenylthio)phenyl)-4-(4-methoxyphenylsulfonamido)butanamide', 'MFCD07784498', 'BI-6C9', 'BI-6C9', '791835-21-7']	471.128648	2.5781400000000003	both	mcebio	pluskal_mce_1D1_I7_id
ACVGNKYJVGNLIL-UHFFFAOYSA-N	ACVGNKYJVGNLIL	COc1ccc(-c2nn(CCCC(=O)O)c(=N)cc2)cc1	COc1ccc(-c2nn(CCCC(=O)O)c(=N)cc2)cc1	Gabazine	['Gabazine', '105538-73-6', 'Gabazine free base', 'SR95531', 'CHEBI:34968', 'Tocris-1262', 'C13796', '4-(6-imino-3-(4-methoxyphenyl)pyridazin-1(6H)-yl)butanoic acid', '2-(3-Carboxypropyl)-3-amino-6-(4-methoxyphenyl)pyridazinium', 'J331.170H', 'Prestwick0_000443', 'Prestwick1_000443', 'Prestwick2_000443', '1(6H)-Pyridazinebutanoic acid, 6-imino-3-(4-methoxyphenyl)-', '4-[6-imino-3-(4-methoxyphenyl)pyridazin-1-yl]butanoic acid', 'CHEMBL32503', '6-imino-3-(4-methoxyphenyl)-1(6h)-pyridazinebutanoic acid', '1,6-Dihydro-6-imino-3-(4-methoxyphenyl)-1-pyridazinebutanoic acid', 'L45297DIU1', '4-(6-Imino-3-(4-methoxyphenyl)pyridazin-1-yl)butanoic acid', '4-(6-Imino-3-(4-methoxyphenyl)-1(6H)-pyridazinyl)butanoic acid', '4-[6-imino-3-(4-methoxyphenyl)-1,6-dihydropyridazin-1-yl]butanoic acid', 'SR 95531', 'UNII-L45297DIU1', '[3H]gabazine', 'Biomol-NT_000259', 'SPBio_002425', 'BPBio1_000771', 'GTPL4083', 'GTPL4197', 'SCHEMBL5529434', 'DTXSID20276043', 'ACVGNKYJVGNLIL-UHFFFAOYSA-N', 'BCP33110', 'BDBM50001572', 'PDSP1_001604', 'PDSP2_001588', 'ZINC02559949', 'AKOS030254307', 'NCGC00025088-01', 'NCGC00025088-02', 'NCGC00025088-03', 'FT-0668923', 'J-001443', 'BRD-K79905821-001-01-6', 'Q27894364', 'SR95531; SR 95531; SR-95531', '6-Imino-3-(4-methoxyphenyl)-1(6H )-pyridazinebutanoic acid', '4-(6-imino-3-(4-methoxyphenyl)pyridazin-1(6H)-yl)butanoicacid', '4-[6-Imino-3-(4-methoxy-phenyl)-6H-pyridazin-1-yl]-butyric acid', '(gabazine)4-[6-Imino-3-(4-methoxy-phenyl)-6H-pyridazin-1-yl]-butyric acid', '4-[6-Imino-3-(4-methoxy-phenyl)-6H-pyridazin-1-yl]-butyric acid (gabazine or SR-95331)', '4-[6-Imino-3-(4-methoxy-phenyl)-6H-pyridazin-1-yl]-butyric acid(Gabazine)', 'G-215', '4-[6-imino-3-(4-methoxyphenyl)pyridazin-1-yl]butanoic acid.', '104104-50-9', 'Gabazine', 'Gabazine', '104104-50-9']	287.126991	1.9604300000000003	positive	mcebio	pluskal_mce_1D1_I7_id
IPICUXHYPAMJNC-UHFFFAOYSA-N	IPICUXHYPAMJNC	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c(Cl)ccc([N+](=O)[O-])c2)cc1	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c(Cl)ccc([N+](=O)[O-])c2)cc1	256925-03-8	"['256925-03-8', 'AL 082D06', 'AL082D06', 'TCMDC-124088', ""4,4'-((2-chloro-5-nitrophenyl)methylene)bis(N,N-dimethylaniline)"", 'AL-082D06', 'D-06', '4-[(2-chloro-5-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline', ""4,4'-[(2-chloro-5-nitrophenyl)methylene]bis[N,N-dimethylbenzenamine]"", 'CHEMBL587478', 'SCHEMBL6556764', 'DTXSID00431355', 'EX-A877', 'BCP28760', 'MFCD00100145', 's6608', 'AKOS026750194', 'CS-3964', 'CID 9822799', 'AL 082D06(D-06)', 'AC-36818', 'BS-16748', 'D 06', 'HY-15709', 'FT-0700273', 'A911349', 'J-690272', 'AL-082D06; AL 082D06;D06;D 06; D-06', 'D06; D-06', '256925-03-8', 'AL 082D06', '256925-03-8']"	409.155705	4.254440000000003	missing	mcebio	pluskal_mce_1D1_I7_id
DYHAMRNAHTWYKY-UHFFFAOYSA-N	DYHAMRNAHTWYKY	Cc1cc2c(cc1Cl)nc(NC(=O)Cc1ccccc1)s2	Cc1cc2c(cc1Cl)nc(NC(=O)Cc1ccccc1)s2	639052-78-1	['639052-78-1', 'LH846', 'LH-846', 'LH 846', 'N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide', 'N-(5-chloro-6-methylbenzo[d]thiazol-2-yl)-2-phenylacetamide', 'N-(5-Chloro-6-methyl-2-benzothiazolyl)benzeneacetamide', 'Benzeneacetamide, N-(5-chloro-6-methyl-2-benzothiazolyl)-', 'RW5ZBU2L6P', 'UNII-RW5ZBU2L6P', 'Oprea1_693221', 'CHEMBL4303305', 'SCHEMBL18921565', 'N-(5-Chloro-6-methyl-benzothiazol-2-yl)-2-phenyl-acetamide', 'BCP09669', 'EX-A2092', 'MFCD03786038', 'AKOS000461714', 'CCG-357108', 'CS-1810', 'NCGC00371143-05', 'AC-35220', 'AS-55880', 'BL166133', 'HY-15704', 'FT-0768032', 'AP-970/41681903', 'STK241276', 'DA-33437', '639052-78-1', 'LH846', '639052-78-1']	316.043712	3.520870000000002	both	mcebio	pluskal_mce_1D1_I7_id
ITFBYYCNYVFPKD-FMIDTUQUSA-N	ITFBYYCNYVFPKD	CC1(C)CCC2(C(=O)n3ccnc3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	CDDO-Im	['CDDO-Im', '443104-02-7', 'CDDO Imidazolide', 'MLS002702501', '(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile', 'NSC727038', '(4aR,6aS,6bR,8aS,12aS,12bR,14bS)-8a-(1H-imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-2-carbonitrile', 'SMR001566062', 'CDDO-imidazolide', 'CDDO Im', '1-(2-Cyano-3,12,28-trioxooleana-1,9(11)-dien-28-yl)-1H-imidazole', 'CDDO-Im, 1', 'CDDO-ImidazolideRTA-403', 'SCHEMBL2582911', 'CHEMBL1720855', 'BDBM80086', 'cid_9958995', 'DTXSID60433315', 'RTA-403', 'KUC109744N', '2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid imidazolide', 'EX-A2717', 's9723', 'TP-235', 'NSC-727038', 'CDDO-Im; RTA 403; TP 235', 'AC-36686', 'HY-15725', 'MS-29978', 'RTA-403; TP-235; CDDO-Imidazolide', 'KSC-241-081-1', 'E76863', '(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-3,13-diketo-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile', '(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[1-imidazolyl(oxo)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile', '(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-imidazol-1-ylcarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-bis(oxidanylidene)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile', 'CCDO-Im', 'CDDO-Im', 'CDDO-Im', '443104-02-7']	541.330442	6.742880000000008	positive	mcebio	pluskal_mce_1D1_I7_id
MQNYRKWJSMQECI-QFIPXVFZSA-N	MQNYRKWJSMQECI	CCC(NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1	CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1	174635-69-9	['174635-69-9', 'SB 222200', 'SB-222200', '3-methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide', '4-Quinolinecarboxamide, 3-methyl-2-phenyl-N-[(1S)-1-phenylpropyl]-', '(S)-3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide', 'SB222200', '(S)-3-Methyl-2-phenyl-N-(1-phenylpropyl)-4-quinolinecarboxamide', '3-METHYL-2-PHENYL-N-[(1S)-1-PHENYLPROPYL]-4-QUINOLINECARBOXAMIDE', 'CHEMBL10284', 'MFCD00944072', 'SMR000326963', 'Lopac-S-5192', '4-Quinolinecarboxamide, 3-methyl-2-phenyl-N-((1S)-1-phenylpropyl)-', 'MQNYRKWJSMQECI-QFIPXVFZSA-N', 'Tocris-1393', 'S 5192', 'Lopac0_000100', 'MLS000862200', 'MLS001056793', 'GTPL2131', 'SCHEMBL3105312', 'CHEBI:92079', 'DTXSID90938540', 'BCPP000078', 'HMS2232O13', 'HMS3260C22', 'HMS3267F04', 'HMS3412K20', 'HMS3676K20', 'BCP02659', 'EX-A7938', 'ZGA63569', 'Tox21_500100', 'BDBM50051295', 'AKOS024456569', 'CCG-204195', 'CS-1647', 'LP00100', 'SDCCGSBI-0050088.P002', 'NCGC00015956-01', 'NCGC00015956-02', 'NCGC00015956-03', 'NCGC00015956-04', 'NCGC00015956-05', 'NCGC00015956-06', 'NCGC00015956-11', 'NCGC00025140-01', 'NCGC00025140-02', 'NCGC00025140-03', 'NCGC00025140-04', 'NCGC00260785-01', 'AS-72010', 'HY-15722', 'EU-0100100', 'SB 222200, >=98% (HPLC), solid', 'A919156', 'SR-01000075703', 'SR-01000597583', 'A1-01875', 'J-011023', 'SR-01000075703-1', 'SR-01000597583-1', 'BRD-K04414442-001-03-4', 'Q27088710', '3-Methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboximidic acid', '3-Methyl-2-phenyl-quinoline-4-carboxylic acid ((S)-1-phenyl-propyl)-amide', '4-Quinolinecarboxamide, 3-methyl-2-phenyl-N-(1-phenylpropyl)-, (S)-', '174635-69-9', 'SB-222200', '174635-69-9']	380.188863	5.118750000000005	both	mcebio	pluskal_mce_1D1_I8_id
LLVZBTWPGQVVLW-SNAWJCMRSA-N	LLVZBTWPGQVVLW	COCC(=O)NCC=Cc1cc2c(Nc3cc(C)c(Oc4cnc(C)cc4)cc3)ncnc2cc1	COCC(=O)NC/C=C/c1cc2c(Nc3cc(C)c(Oc4cnc(C)cc4)cc3)ncnc2cc1	CP-724714	['CP-724714', '383432-38-0', 'CP 724714', 'CP-724,714', 'CP724714', '(E)-2-methoxy-N-(3-(4-(3-methyl-4-(6-methylpyridin-3-yloxy)phenylamino)quinazolin-6-yl)allyl)acetamide', '2-Methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]acetamide', '(E/Z)-CP-724714', 'CHEMBL483321', 'I05QZ0S4V3', '2-methoxy-N-[(E)-3-[4-[3-methyl-4-(6-methylpyridin-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide', '2-Methoxy-N-[3-[4-[[3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl]amino]quinazolin-6-yl]allyl]acetamide', '2-Methoxy-N-((2E)-3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propen-1-yl)acetamide', '845680-17-3', '(E)-2-methoxy-N-(3-(4-(3-methyl-4-(6-methylpyridin-3-yloxy)phenylamino)quinazolin-6-yl)allyl)acetamide.', 'Acetamide, 2-methoxy-N-(3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propen-1-yl)-', '2-methoxy-N-(3-(4-((3-methyl-4-((6-methylpyridin-3-yl)oxy)phenyl)amino)quinazolin-6-yl)allyl)acetamide', 'ACETAMIDE, 2-METHOXY-N-[3-[4-[[3-METHYL-4-[(6-METHYL-3-PYRIDINYL)OXY]PHENYL]AMINO]-6-QUINAZOLINYL]-2-PROPEN-1-YL]-', 'UNII-I05QZ0S4V3', 'SCHEMBL95109', '2-Methoxy-N-(3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propenyl)acetamide', 'E-2-Methoxy-N-(3-{4-[3-methyl-4-(6-methyl-pyridin-3-yloxy)-phenylamino]-quinazolin-6-yl}-allyl)-acetamide', 'MLS006011185', 'GTPL7883', 'SCHEMBL4617807', 'BDBM31340', 'CHEBI:91331', 'cid_9874913', 'CHEBI:167658', 'LLVZBTWPGQVVLW-SNAWJCMRSA-N', 'BCPP000275', 'DTXSID401026009', '2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide', 'BCP01844', 'EX-A2355', 'NSC780042', 'NSC800078', 's1167', 'AKOS005146427', 'BCP9000546', 'CCG-269443', 'CS-W009630', 'DB12302', 'EX-8511', 'HY-W008914', 'NSC-780042', 'NSC-800078', 'NCGC00263101-04', 'NCGC00263101-07', '(E)-2-methoxy-N-(3-(4-((3-methyl-4-((6-methylpyridin-3-yl)oxy)phenyl)amino)quinazolin-6-yl)allyl)acetamide', '2-methoxy-N-[(2E)-3-[4-({3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)quinazolin-6-yl]prop-2-en-1-yl]acetamide', '2-methoxy-N-[(E)-3-[4-[3-methyl-4-[(6-methyl-3-pyridyl)oxy]anilino]quinazolin-6-yl]allyl]acetamide', 'AC-32043', 'AC-36039', 'AM808085', 'AS-16200', 'BC165637', 'SMR004702954', 'NS00069298', 'SW219420-1', 'A15542', 'CP724714, >=98% (HPLC)', 'A923517', 'J-501857', 'BRD-K76908866-001-02-7', 'Q27076902', '(E)-2-Methoxy-N-(3-(4-((3-methyl-4-((6-methylpyridin-3-yl)oxy)phenyl)amino)quinazolin-6-yl)allyl)acetamide methanesulfonate', '2-Methoxy-N-((E)-3-{4-[3-methyl-4-(6-methyl-pyridin-3-yloxy)-phenylamino]-quinazolin-6-yl}-allyl)-acetamide', '2-methoxy-N-[(2E)-3-(4-{3-methyl-4-[(6-methylpyridin-3-yl)oxy]anilino}quinazolin-6-yl)prop-2-en-1-yl]acetamide', '2-methoxy-N-[(E)-3-[4-[[3-methyl-4-(6-methylpyridin-3-yl)oxy-phenyl]amino]quinazolin-6-yl]prop-2-enyl]ethanamide', '2-methoxy-N-[(E)-3-[4-[[3-methyl-4-(6-methylpyridin-3-yl)oxyphenyl]amino]quinazolin-6-yl]prop-2-enyl]acetamide', '2-methoxy-N-[(E)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide', '916496-82-7', 'Acetamide,2-methoxy-N-[3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propenyl]-', 'DB-028138', 'CP-724714', 'CP-724714', '383432-38-0']	469.21139	2.6747500000000013	both	mcebio	pluskal_mce_1D1_I8_id
DCOPUUMXTXDBNB-UHFFFAOYSA-N	DCOPUUMXTXDBNB	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	diclofenac	['diclofenac', '15307-86-5', 'Diclofenac acid', 'dichlofenac', 'Diclofenacum', 'Diclophenac', 'Diclofenaco', '2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid', 'ProSorb-D', 'Diclofenac resinate', 'Voltarol', 'Diclofenac free acid', 'Zorovolex', 'Zorvolex', '2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', 'Diclofenamic acid', '2-(2,6-Dichloroanilino)phenylacetic Acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid', 'CHEBI:47381', 'HSDB 7234', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-', 'EINECS 239-348-5', 'Solaraze', 'UNII-144O8QL0L1', 'BRN 2146636', 'Voltaren-XR', 'ACETIC ACID, (o-(2,6-DICHLOROANILINO)PHENYL)-', '144O8QL0L1', 'LAS41007', 'LAS-41007', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid', 'CHEMBL139', '{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', '2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID', '[2-(2,6-Dichloroanilino)phenyl]acetic acid', 'DTXSID6022923', 'EC 239-348-5', '15307-86-5 (free)', 'Olfen', '2-[2-(2,6-dichlorophenyl)aminophenyl]ethanoic acid', 'MFCD00056694', 'Dicrofenac', 'Solaraze (TN)', 'DICLOFENAC (MART.)', 'DICLOFENAC [MART.]', '(O-(2,6-DICHLOROANILINO)PHENYL)ACETIC ACID', 'Enfenamic acid; N-Phenethylanthranilic acid; RH 8', '2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid', '(2-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETIC ACID', '2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetic Acid (Diclofenac)', 'Diclofenacum [INN-Latin]', 'Diclofenaco [INN-Spanish]', 'DIF', '(2-(2,6-dichloroanilino)phenyl)acetic acid', 'ACECLOFENAC IMPURITY A (EP IMPURITY)', 'ACECLOFENAC IMPURITY A [EP IMPURITY]', '(2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD)', 'Diclofenac [USAN:INN:BAN]', 'ISV-205', 'Zorvolex (TN)', '57 - Pharmaceuticals', 'Spectrum_000930', 'DICLOFENAC [MI]', 'S17 - Pharmaceuticals', 'DICLOFENAC [INN]', '128402-48-2', 'Diclofenac (USAN/INN)', 'Prestwick0_000594', 'Prestwick1_000594', 'Prestwick2_000594', 'Prestwick3_000594', 'Spectrum2_000991', 'Spectrum3_000385', 'Spectrum4_000506', 'Spectrum5_000867', 'DICLOFENAC [HSDB]', 'DICLOFENAC [USAN]', 'DICLOFENAC [VANDF]', 'Epitope ID:116873', 'AM01 - Analgesic mixture', 'SCHEMBL2799', 'DICLOFENAC [WHO-DD]', 'Lopac0_000441', 'Oprea1_011155', 'BSPBio_000468', 'BSPBio_002169', 'KBioGR_001051', 'KBioGR_002306', 'KBioSS_001410', 'KBioSS_002308', 'MLS006011795', 'BIDD:GT0380', 'DivK1c_000272', 'DivK1c_000402', 'SPBio_001081', 'SPBio_002687', 'BPBio1_000516', 'DTXCID802923', 'GTPL2714', 'DICLOFENAC [ORANGE BOOK]', 'BDBM13066', 'HMS501E04', 'KBio1_000272', 'KBio1_000402', 'KBio2_001410', 'KBio2_002306', 'KBio2_003978', 'KBio2_004874', 'KBio2_006546', 'KBio2_007442', 'KBio3_001389', 'KBio3_002786', 'M01AB05', 'M02AA15', 'S01BC03', '2b17', 'cMAP_000014', 'NINDS_000272', 'NINDS_000402', 'HMS2090C10', 'HMS3886F09', 'BCP09087', 'BCP13860', 's6073', 'AKOS001579542', 'DB00586', 'KS-1258', 'IDI1_000272', 'IDI1_000402', 'NCGC00021125-01', 'NCGC00021125-02', 'NCGC00021125-11', 'AC-27673', 'HY-15036', 'o-(2,6-dichloroanilino)phenylacetic acid', 'SMR001550371', 'SY038623', 'SBI-0051341.P003', 'Diclofenac 1000 microg/mL in Acetonitrile', 'D3748', 'FT-0624731', 'FT-0666643', 'NS00000212', 'UNM000001216103', '[2-(2,6-Dichloroanilino)phenyl]acetic acid #', 'C01690', 'D07816', 'EN300-119509', 'H10425', '[o-(2,6-dichloro-anilino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetic acid', 'AB01275502-01', 'AB01275502_02', '2-(2-(2,6-dichlorophenylamino)phenyl)acetic acid', '2-[(2,6-dichlorophenyl)amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)amino]-phenyl-acetic acid', 'Q244408', '[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)-amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)-amino]-phenyl-acetic acid', '2-[2-(2,6-dichlorophenylamino)phenyl]-acetic acid', 'SR-01000003041-3', '2-[2-(2,6-dichlorophenylamino)-phenyl]-acetic acid', 'BRD-K08252256-236-05-6', 'BRD-K08252256-236-17-1', 'Z57664869', 'F0722-0745', 'Arthrotec', 'STK984493', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid.', '78213-16-8', 'Diclofenac (diethylamine)', 'Diclofenac diethylamine', 'Diclofenac diethylammonium salt', '6TGQ35Z71K', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-ethylethanamine', 'MFCD01862249', 'diclofenac diethylammonium', 'Diclofenac diethylamine salt', 'UNII-6TGQ35Z71K', 'Voltaren Emulgel (TN)', 'n-ethylethanaminium{2-[(2,6-dichlorophenyl)amino]phenyl}acetate', 'Diethylammonium Diclofenac', 'SCHEMBL1116300', 'DTXSID40999449', '4-BROMO-4-METHOXYBIPHENYL', 'HMS3651L18', 'HMS3885E07', 'BCP24521', 'HY-15036A', 's3063', 'AKOS015907253', 'CCG-268279', 'DICLOFENAC DIETHYLAMINE [MART.]', 'KS-5039', 'DICLOFENAC DIETHYLAMINE [WHO-DD]', 'SY110689', 'DB-056293', 'DICLOFENAC DIETHYLAMMONIUM SALT [MI]', 'FT-0603077', 'SW219367-1', 'D07817', 'H10150', 'A923342', 'Diclofenac Diethylamine (Diethylammonium Diclofenac)', 'Q27265501', 'diethylamine 2-(2-(2,6-dichlorophenylamino)phenyl)acetate', '[2-(2,6-Dichloroanilino)phenyl]acetic acid--N-ethylethanamine (1/1)', 'diclofenac', 'Diclofenac (diethylamine)', '78213-16-8']	295.016684	3.5481700000000016	negative	mcebio	pluskal_mce_1D1_I8_id
PYEFPDQFAZNXLI-UHFFFAOYSA-N	PYEFPDQFAZNXLI	Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1	Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1	208260-29-1	['208260-29-1', 'ZM 336372', 'ZM336372', 'ZM-336372', '3-(dimethylamino)-N-(3-(4-hydroxybenzamido)-4-methylphenyl)benzamide', 'N-[5-(3-Dimethylaminobenzamido)-2-methylphenyl]-4-hydroxybenzamide', 'CHEMBL186526', 'n-(5-(3-dimethylaminobenzamido)-2-methylphenyl)-4-hydroxybenzamide', 'Benzamide, 3-(dimethylamino)-N-[3-[(4-hydroxybenzoyl)amino]-4-methylphenyl]-', '3-(Dimethylamino)- N -[3-[(4-hydroxybenzoyl)-amino]-4-methylphenyl]benzamide', 'Bio1_001346', 'compound 1 [PMID: 15454231]', 'BiomolKI_000053', 'BiomolKI2_000059', '3-(dimethylamino)-N-[3-[(4-hydroxybenzoyl)amino]-4-methylphenyl]benzamide', 'BMK1-F5', 'BSPBio_001240', 'KBioGR_000580', 'KBioSS_000580', 'MLS006011222', 'GTPL9130', 'SCHEMBL1424183', 'CHEBI:95033', 'KBio2_000580', 'KBio2_003148', 'KBio2_005716', 'KBio3_001039', 'KBio3_001040', 'DTXSID70274478', 'PYEFPDQFAZNXLI-UHFFFAOYSA-N', 'Bio1_000368', 'Bio1_000857', 'Bio2_000460', 'Bio2_000940', 'HMS1362N21', 'HMS1792N21', 'HMS1990N21', 'HMS3267N15', 'HMS3403N21', 'HMS3412G10', 'HMS3656J17', 'HMS3676G10', 'HMS3750E15', 'BCP02628', 'EX-A4551', 'BDBM50153835', 'MFCD02683971', 'NSC756654', 'ZINC00581684', '3-(dimethylamino)-N-[3-[(4-hydroxybenzoyl)amino]-4-methyl-phenyl]benzamide', '3-(Dimethylamino)-N-[3-[(4-hydroxybenzoyl)amino]-4-methylphenyl]-benzamide', 'AKOS005266695', 'BCP9000021', 'CCG-100657', 'CS-0693', 'NSC-756654', 'SB19423', 'IDI1_002215', 'NCGC00025109-01', 'NCGC00025109-02', 'NCGC00025109-03', 'NCGC00025109-04', 'NCGC00025109-06', 'AS-73349', 'HY-13343', 'SMR004702983', 'FT-0675916', 'SW218185-2', 'ZM 336372, >=98% (HPLC)', 'A852470', 'SR-01000597402', 'J-013659', 'SR-01000597402-1', 'BRD-K73789395-001-04-0', 'BRD-K73789395-001-05-7', 'Q27089299', 'ZM 336372 - CAS 208260-29-1', 'N-[5-(3-dimethylaminobenzamido)-2-methylphenyl]4-hydroxybenzamide', '3-(Dimethylamino)-N-[3-[(4-hydroxybenzoyl)-amino]-4-methylphenyl]benzamide', '3-dimethylamino-N-[3-[(4-hydroxybenzoyl)amino]-4-methylphenyl]benzamide', '1-(3-dimethylaminophenylcarboxamido)-3-(4-hydroxyphenylcarboxamido)-4-methylbenzene', '3-(Dimethylamino)-N-[3-[(4-hydroxybenzoyl)-aMino]-4-Methylphenyl]benzamide;ZM336372', 'N-{5-[3-(DIMETHYLAMINO)BENZAMIDO]-2-METHYLPHENYL}-4-HYDROXYBENZAMIDE', 'EC-000.2459', '208260-29-1', 'ZM 336372', '208260-29-1']	389.173942	2.5028500000000005	both	mcebio	pluskal_mce_1D1_I8_id
RTRQQBHATOEIAF-UUOKFMHZSA-N	RTRQQBHATOEIAF	NC(=O)c1c(N)n(C2OC(CO)C(O)C2O)cn1	NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1	ACADESINE	['ACADESINE', '2627-69-2', 'AICAR', 'AICA-riboside', 'Arasine', 'AICA riboside', 'AIC-Riboside', '5-Amino-1-beta-D-ribofuranosyl-1H-imidazole-4-carboxamide', 'Acadesina', 'Acadesinum', 'GP-1-110', 'AICAR (Acadesine)', 'Protara', '5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamide', 'GP 1-110', '5-Amino-1-beta-D-ribofuranosyl-4-imidazolecarboxamide', '5-Amino-4-imidazolecarboxamide ribofuranoside', 'DTXSID5046015', 'CHEBI:28498', '5-Amino-1-beta-ribofuranosyl-imidazole-4-carboxamide', 'MFCD00869751', 'NSC105823', '5-Amino-1beta-D-ribofuranosylimidazole-4-carboxyamide', '5-aminoimidazole-4-carboxamide-1-beta-D-ribofuranoside', '53IEF47846', 'NSC-105823', 'SCH-900395', '5-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-imidazole-4-carboxamide', '5-amino-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide', '1H-Imidazole-4-carboxamide, 5-amino-1-.beta.-D-ribofuranosyl-', '5-Aminoimidazole-4-carboxamide riboside', '5-Amino-1-.beta.-D-ribofuranosylimidazole-4-carboxamide', '5-Aminoimidazole-4-carboxamide ribonucleoside', 'DTXCID3026015', 'Acadra', 'C9H14N4O5', 'NSC 105823', '5-Amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carboxamide', 'SMR003435998', 'CAS-2627-69-2', 'Acadesinum [INN-Latin]', 'Acadesina [INN-Spanish]', 'Acadesine [USAN:INN:BAN]', 'UNII-53IEF47846', 'ATH-001', 'NCGC00096051-02', 'EINECS 220-097-5', 'Acadesine (AICAR)', 'AICAR (Acadesine)?', 'ath001', 'ACADESINE [INN]', 'ACADESINE [MI]', 'Acadesine (USAN/INN)', 'ACADESINE [USAN]', 'ACADESINE [MART.]', 'ACADESINE [WHO-DD]', '5-Amino-1-.beta.-D-ribofuranosyl-1H-imidazole-4-carboxamide', 'MLS004774120', 'MLS006010069', 'SCHEMBL219336', 'GTPL5133', 'CHEMBL1551724', 'EC Number 220-097-5', 'Imidazole-4-carboxamide, 5-amino-1-beta-D-ribofuranosyl-', 'RTRQQBHATOEIAF-UUOKFMHZSA-N', '1H-Imidazole-4-carboxamide, 5-amino-1-beta-D-ribofuranosyl-', 'AICA-riboside; LC-tDDA; CE40', 'EX-A7096', 'Tox21_111551', 'HB2152', 'HSCI1_000213', 'NSC811018', 's1802', 'AICAR, >=98% (HPLC), powder', 'AKOS016004462', 'Tox21_111551_1', 'CCG-267038', 'CS-1951', 'DB04944', 'NSC-811018', '5-Amino-4-imidazolecarboxamide Riboside', 'SRI-4077-02', 'SRI-4077_04', 'NCGC00165736-01', 'NCGC00165736-03', 'NCGC00165736-04', 'NCGC00165736-16', '5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazole-4-carboxamide', 'AC-26840', 'AS-13787', 'HY-13417', 'GP-1-110-0', 'NS00014782', '5-amino-1-ribofuranosylimidazole-4-carboxamide', 'C04663', 'D02742', '5-Amino-1-beta-ribofuranosylimidazole-4-carboxamide', 'J-700140', 'Q4671562', 'N1-(?-D-Ribofuranosyl)-5-aminoimidazole-4-carboxamide', '5-AMINO-1-B-D-RIBOFURANOSYLIMIDAZOLE-4-CARBOXAMIDE', '5-Aminoimidazole-4-carboxamide 1-(1/4)?-D-ribofuranoside', 'N(1)-(beta-D-ribofuranosyl)-5-aminoimidazole-4-carboxamide', 'N1-(beta-D-Ribofuranosyl)-5-aminoimidaz ole-4-carboxamide', 'N1-(beta-D-Ribofuranosyl)-5-aminoimidazole-4-carboxamide', '5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-.BETA.-D-RIBOFURANOSIDE', 'Acadesine; AICA Riboside', 'ACADESINE', 'AICAR', '2627-69-2']	258.09642	-3.259619999999999	both	mcebio	pluskal_mce_1D1_I8_id
IHIUGIVXARLYHP-UXNJHFGPSA-N	IHIUGIVXARLYHP	Cc1cc(C)c2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn(C)nn1)CCCN2CC1CCC(C(=O)O)CC1	Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn(C)nn1)CCCN2CC1CCC(C(=O)O)CC1	Evacetrapib	['Evacetrapib', '1186486-62-3', 'LY2484595', 'Evacetrapib (LY2484595)', 'LY-2484595', 'Evacetrapib [USAN]', 'LY 2484595', '51XWV9K850', 'Evacetrapib (USAN)', '(1S,4r)-4-(((S)-5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylic acid', '4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid', '4-trans-(((S)-5-((3,5-Bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylic acid', 'Evacetrapib [USAN:INN]', 'UNII-51XWV9K850', 'EVACETRAPIB [MI]', 'EVACETRAPIB [INN]', 'EVACETRAPIB [WHO-DD]', 'SCHEMBL108367', 'SCHEMBL108602', 'SCHEMBL141340', 'GTPL8401', 'CHEMBL2017179', 'EX-A621', 'CHEBI:188637', 'IHIUGIVXARLYHP-SYJKBGLXSA-N', 'IHIUGIVXARLYHP-UXNJHFGPSA-N', 'HMS3651J12', 'AMY12209', 'BDBM50381415', 'MFCD23105886', 's2925', 'AKOS025290246', 'AKOS032947275', 'CCG-270310', 'CS-0658', 'DB11655', 'PB36744', 'AC-30238', 'AS-35108', 'HY-13327', 'NS00073643', 'SW219342-1', 'D10121', 'bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-', 'Q553129', 'J-690053', 'tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-', '(1r,4r)-4-{[(5S)-5-({[3,5-', '1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-', '(1R,4R)-4-(((5S)-5-(((3,5-BIS(TRIFLUOROMETHYL)PHENYL)METHYL)(2-METHYL-2H-TETRAZOL-5-YL)AMINO)-7,9-DIMETHYL-2,3,4,5-TETRAHYDRO-1H-1-BENZAZEPIN-1-YL)METHYL)CYCLOHEXANE-1-CARBOXYLIC ACID', '(1S,4r)-4-(((S)-5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexane-1-carboxylic acid', '4-[[(5S)-5-[[3,5-bis(triluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid', 'CYCLOHEXANECARBOXYLIC ACID, 4-(((5S)-5-(((3,5-BIS(TRIFLUOROMETHYL)PHENYL)METHYL((2-METHYL-2H-TETRAZOL-5-YL)AMINO)-2,3,4,5-TETRAHYDRO-7,9-DIMETHYL-1H-1-BENZAZEPIN-1-YL)METHYL)-, TRANS-', 'Cyclohexanecarboxylic acid, 4-(((5S)-5-(((3,5-bis(trifluoromethyl)phenyl)methyl)(2- methyl-2H-tetrazol-5-yl)amino)-2,3,4,5-tetrahydro-7,9-dimethyl-1H-1-benzazepin-1- yl)methyl)-, trans-', 'CYCLOHEXANECARBOXYLIC ACID, 4-(((5S)-5-(((3,5-BIS(TRIFLUOROMETHYL)PHENYL)METHYL)(2-METHYL-2H-TETRAZOL-5-YL)AMINO)-2,3,4,5-TETRAHYDRO-7,9-DIMETHYL-1H-1-BENZAZEPIN-1-YL)METHYL)-, TRANS-', 'trans-(1S,4r)-4-(((S)-5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylic acid', 'Trans-4-(((5S)-5-(((3,5-bis(trifluoromethyl)phenyl)methyl)(2-methyl-2H-tetrazol-5- yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzazepin-1-yl)methyl) cyclohexanecarboxylic acid', 'TRANS-4-(((5S)-5-(((3,5-BIS(TRIFLUOROMETHYL)PHENYL)METHYL)(2-METHYL-2H-TETRAZOL-5-YL)AMINO)-7,9-DIMETHYL-2,3,4,5-TETRAHYDRO-1H-BENZAZEPIN-1-YL)METHYL)CYCLOHEXANECARBOXYLIC ACID', 'Trans-4-[[(5S)-5-[[[3,5-bis(trifluoromethyl)phenyl]methyl](2-methyl-2H-tetrazol-5-yl)amino]-2,3,4,5-tetrahydro-7,9-dimethyl-1H-1-b enzazepin-1-yl]methyl]-cyclohexanecarboxylic acid', 'Trans-4-[[(5S)-5-[[[3,5-bis(trifluoromethyl)phenyl]methyl](2-methyl-2H-tetrazol-5-yl)amino]-2,3,4,5-tetrahydro-7,9-dimethyl-1H-1-benzazepin-1-yl]methyl]-cyclohexanecarboxylic acid', 'Evacetrapib', 'Evacetrapib', '1186486-62-3']	638.280394	6.014160000000006	positive	mcebio	pluskal_mce_1D1_I8_id
CLRSLRWKONPSRQ-CPOWQTMSSA-N	CLRSLRWKONPSRQ	COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C2c1ccc(Cl)cc1	COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1	NVP-CGM097	['NVP-CGM097', '1313363-54-0', 'CGM097', 'CGM-097', 'CGM 097', 'NVP-CGM-097', '4UF6MSL0ZH', 'NVP-CGM097 (CGM-097)', '(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one', '(S)-1-(4-Chlorophenyl)-7-Isopropoxy-6-Methoxy-2-(4-(Methyl(((1r,4s)-4-(4-Methyl-3-Oxopiperazin-1-Yl)cyclohexyl)methyl)amino)phenyl)-1,2-Dihydroisoquinolin-3(4h)-One', '(S)-1-(4-Chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-[methyl[4-(4-methyl-3-oxopiperazin-1-yl)-trans-cyclohexylmethyl]amino]phenyl)-1,4-dihydro-2H-isoquinolin-3-one', '(1S)-1-(4-chlorophenyl)-1,4-dihydro-6-methoxy-7-(1-methylethoxy)-2-[4-[methyl[[trans-4-(4-methyl-3-oxo-1-piperazinyl)cyclohexyl]methyl]amino]phenyl]-3(2H)-isoquinolinone', '(S)-1-(4-Chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,4-dihydroisoquinolin-3(2H)-one', 'NVP CGM097', '(1S)-1-(4-CHLOROPHENYL)-1,4-DIHYDRO-6-METHOXY-7-(1-METHYLETHOXY)-2-(4-(METHYL((TRANS-4-(4-METHYL-3-OXO-1-PIPERAZINYL)CYCLOHEXYL)METHYL)AMINO)PHENYL)-3(2H)-ISOQUINOLINONE', 'CGM097 dihydrochloride', 'UNII-4UF6MSL0ZH', 'NVP-CGM097 dihydrochloride', 'CGM097CGM097', 'SCHEMBL2391192', 'SCHEMBL2391196', 'CGM 097 [WHO-DD]', 'CHEMBL3601398', 'SCHEMBL18458199', 'BDBM162123', 'BCP18308', 'EX-A1059', 'MFCD28144684', 'NSC783015', 's7875', 'AKOS030526402', 'CCG-270337', 'CS-3138', 'NSC-783015', 'CGM097 stereoisomer;(R)-Nvp-Cgm097', 'NCGC00390552-01', 'AC-32967', 'AS-75288', 'HY-15954', 'F85069', 'US9051279, 106', 'Q27454942', '(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-(methyl{[trans-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl}amino)phenyl]-7-(propan-2-yloxy)-1,4-dihydroisoquinolin-3(2H)-one', '(1S)-1-(4-chlorophenyl)-6-methoxy-2-{4-[methyl({[(1r,4r)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl})amino]phenyl}-7-(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinolin-3-one', '(S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4r)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one', '(S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4r)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one dihydrochloride', '3(2H)-ISOQUINOLINONE, 1-(4-CHLOROPHENYL)-1,4-DIHYDRO-6-METHOXY-7-(1-METHYLETHOXY)-2-(4-(METHYL((TRANS-4-(4-METHYL-3-OXO-1-PIPERAZINYL)CYCLOHEXYL)METHYL)AMINO)PHENYL)-, (1S)-', '4T4', '2070009-54-8', 'J3.509.326E', 'A16326', 'NVP-CGM097', 'NVP-CGM097', '1313363-54-0']	658.328584	4.733330000000005	both	mcebio	pluskal_mce_1D1_I8_id
OZBSSKGBKHOLGA-UHFFFAOYSA-N	OZBSSKGBKHOLGA	CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1	CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1	SR1001	['SR1001', '1335106-03-0', 'SR-1001', 'SR 1001', 'N-[5-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide', 'CHEMBL3094388', 'OZBSSKGBKHOLGA-UHFFFAOYSA-N', 'SCHEMBL2489597', 'GTPL10143', 'CHEBI:187817', 'DTXSID801348120', 'BCP09202', 'EX-A4866', 'BDBM50444338', 's6724', 'AKOS024458386', 'CS-3963', 'BS-14916', 'HY-13421', 'N-(5-(N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)sulfamoyl)-4-methylthiazol-2-yl)acetamide', 'N-[4-Methyl-5-[[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]amino]sulfonyl]-2-thiazolylacetamide', 'SR1001, >=98% (HPLC)', 'D71041', 'A858112', 'SR-03000001001', 'SR-03000001001-1', 'SR-03000001001-2', 'N-(5-{[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-propanyl)phenyl]sulfamoyl}-4-methyl-1,3-thiazol-2-yl)acetamide', 'N-[5-[[4-(1,1,1,3,3,3-hexaluoro-2-hydroxypropan-2-yl)phenyl]sulamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide', 'A13193', 'SR1001', 'SR1001', '1335106-03-0']	477.025167	2.54427	both	mcebio	pluskal_mce_1D1_I8_id
GYLDXIAOMVERTK-UHFFFAOYSA-N	GYLDXIAOMVERTK	CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21	CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21	Sapanisertib	['Sapanisertib', '1224844-38-5', 'INK-128', 'MLN0128', 'INK 128', 'INK128', 'TAK-228', 'MLN-0128', 'INK 128 (MLN0128)', '5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]oxazol-2-amine', 'Sapanisertib (MLN0128)', 'UNII-JGH0DF1U03', 'JGH0DF1U03', 'CB-228', '3-(2-Amino-5-benzoxazolyl)-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine', '2-Benzoxazolamine, 5-(4-amino-1-(1-methylethyl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-', '3-(2-Amino-1,3-benzoxazol-5-yl)-1-isopropyl-1H-pyrazolo(3,4-d)pyrimidin-4-amine', '5-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]-pyrimidin-3-yl)benzo[d]oxazol-2-amine', '1H-PYRAZOLO(3,4-D)PYRIMIDIN-4-AMINE, 3-(2-AMINO-5-BENZOXAZOLYL)-1-(1-METHYLETHYL)-', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(2-amino-5-benzoxazolyl)-1-(1-methylethyl)-', '5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine', 'Sapanisertib [INN]', 'sapanisertibum', '3-(2-Amino-1,3-benzoxazol-5-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '3-(2-AMINO-1,3-BENZOXAZOL-5-YL)-1-(PROPAN-2-YL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-4-AMINE', 'Sapanisertib; INK128', 'Sapanisertib (USAN/INN)', 'Sapanisertib [USAN:INN]', 'SAPANISERTIB [USAN]', 'MLS006011012', 'SAPANISERTIB [WHO-DD]', 'GTPL7933', 'SCHEMBL7902875', 'CHEMBL3545097', 'CHEBI:91450', 'EX-A951', 'INK-128/INK128', 'BDBM315477', 'DTXSID401022538', 'HMS3656H12', 'HMS3672C21', 'INK-128;Sapanisertib;MLN0128', 'INK-0128', 'MFCD22124893', 'NSC764658', 'NSC768435', 'NSC780880', 's2811', 'AKOS025149512', 'US10172858, Table 1.1', 'BCP9000789', 'CCG-265002', 'CS-0557', 'DB11836', 'NSC-764658', 'NSC-768435', 'NSC-780880', 'SB16566', 'US10172858, Table 1.22', 'NCGC00346654-01', 'NCGC00346654-10', 'AC-26848', 'AS-16294', 'BS170924', 'HY-13328', 'SMR004702810', 'BCP0726000086', 'FT-0700125', 'NS00072976', 'SW220210-1', 'D11183', 'INK-128,CAS:1224844-38-5', 'J-004811', 'Q27078072', '3-(2-aminobenzo[d]oxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '5-(4-amino-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine', 'FE5', 'INK-128; MLN0128; TAK-228', 'Sapanisertib', 'Sapanisertib', '1224844-38-5']	309.133808	0.3817199999999998	positive	mcebio	pluskal_mce_1D1_I8_id
MDNWGCQSCGNTKH-UHFFFAOYSA-N	MDNWGCQSCGNTKH	COc1ccc(CNC(=O)c2c(N)c3c(C)cc(C)nc3s2)cc1	COc1ccc(CNC(=O)c2c(N)c3c(C)cc(C)nc3s2)cc1	409351-28-6	['409351-28-6', 'VU0152100', '3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide', 'VU 0152100', 'VU152100', 'VU 152100', 'VU-0152100', 'ML108', 'ML 108', 'VU0152100-1', '3-amino-N-(4-methoxybenzyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide', '3-Amino-N-(4-methoxybenzyl)-4,6-dimethylthieno[2,3-b]pyridine carboxamide', '3-Amino-N-(4-methoxybenzyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide', 'Kinome_1269', 'Oprea1_056792', 'Oprea1_693584', 'cid_864492', 'GTPL3263', 'CHEMBL1978713', 'SCHEMBL18293046', 'BDBM48043', 'DTXSID40357702', 'HMS3747K17', 'BCP27623', 'MFCD02742972', 'AKOS024285191', 'CS-1727', '3-AMINO-4,6-DIMETHYL-THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID 4-METHOXY-BENZYLAMIDE', 'NCGC00370898-03', 'HY-13340', 'MS-25217', 'F50944', 'VU0152100, >=98% (HPLC)', 'Q27089174', '3-amino-4,6-dimethyl-N-p-anisyl-thieno[2,3-b]pyridine-2-carboxamide', '3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethyl-2-thieno[2,3-b]pyridinecarboxamide', '3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[5,4-b]pyridine-2-carboxamide', '3-azanyl-N-[(4-methoxyphenyl)methyl]-4,6-dimethyl-thieno[2,3-b]pyridine-2-carboxamide', '409351-28-6', 'VU0152100', '409351-28-6']	341.119798	1.94366	positive	mcebio	pluskal_mce_1D1_I8_id
ZJZWZIXSGNFWQQ-UHFFFAOYSA-N	ZJZWZIXSGNFWQQ	COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1	COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1	664993-53-7	['664993-53-7', 'jw55', 'JW 55', 'JW-55', 'N-(4-(((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)carbamoyl)phenyl)furan-2-carboxamide', 'CHEMBL3753077', 'N-(4-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methylcarbamoyl)phenyl)furan-2-carboxamide', 'N-[4-({[4-(4-METHOXYPHENYL)OXAN-4-YL]METHYL}CARBAMOYL)PHENYL]FURAN-2-CARBOXAMIDE', 'N-(4-(((4-(4-Methoxyphenyl)oxan-4- Yl)methyl)carbamoyl)phenyl)furan-2-Carboxamide', 'N-[4-[[[[Tetrahydro-4-(4-methoxyphenyl)-2H-pyran-4-yl]methyl]amino]carbonyl]phenyl]-2-furancarboxamide', 'JW55 Inhibitor', 'N-[4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide', 'SCHEMBL1896657', 'CHEBI:95068', 'DTXSID60387940', 'EX-A274', 'HMS1591J12', 'HMS3426G05', 'BCP08451', 'BDBM50136777', 'MFCD03863265', 's6745', 'AKOS001733937', 'CS-1757', 'NCGC00379145-08', 'NCGC00379145-12', 'AC-35206', 'AS-16546', 'HY-13968', 'FT-0700348', 'SR-01000269072', 'SR-01000269072-1', 'Q27166837', 'N-[4-[[[4-(4-methoxyphenyl)-4-oxanyl]methylamino]-oxomethyl]phenyl]-2-furancarboxamide', 'N-{4-[4-(4-methoxyphenyl)tetrahydro-2h-pyran-4-ylmethylcarbamoyl]phenyl}furan-2-carboxamide', 'A95', 'N-[4-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}carbamoyl)phenyl]furan-2-carboxamide', 'STK774983', 'DA-33454', 'A13731', 'N~2~-{4-[({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]phenyl}-2-furamide', '664993-53-7', 'JW 55', '664993-53-7']	434.184172	3.011550000000001	both	mcebio	pluskal_mce_1D1_I9_id
OSQKWTZHYXRTBG-UHFFFAOYSA-N	OSQKWTZHYXRTBG	CCCCNNC(=O)c1ccc(-c2c(F)c(F)ccc2)cc1	CCCCNNC(=O)c1ccc(-c2c(F)c(F)ccc2)cc1	SR-4370	"['SR-4370', '1816294-67-3', 'SR4370', ""N'-butyl-2',3'-difluoro-[1,1'-biphenyl]-4-carbohydrazide"", 'SR 4370', 'SCHEMBL17141703', 'BDBM468611', 'BCP29031', 'EX-A1827', 's2132', 'AKOS037515579', 'SR 4370; SR4370', 'AC-35519', 'BS-16146', 'SR-?4370', 'US10807944, Compound SR-4370', 'HY-111400', 'CS-0040447', 'D80345', ""N'-butyl-4-(2,3-difluorophenyl)benzohydrazide"", ""N'-butyl-2',3'-difluorobiphenyl-4-carbohydrazide"", 'A16899', 'SR-4370', 'SR-4370', '1816294-67-3']"	304.13872	3.2315700000000014	positive	mcebio	pluskal_mce_1D1_I9_id
VATFNEMGBRWLHI-UHFFFAOYSA-N	VATFNEMGBRWLHI	NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2	NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2	AX20017	['AX20017', '329221-38-7', '2-[(cyclopropylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', 'AX 20017', 'CHEMBL379367', '2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', '2-(cyclopropanecarboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide', 'PknG Inhibitor', '2-cyclopropaneamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', 'PknG', '2pzi', 'TimTec1_000400', 'Oprea1_658271', 'Oprea1_698996', 'SCHEMBL3922474', 'VATFNEMGBRWLHI-UHFFFAOYSA-N', 'HMS1535C04', 'HMS3604K13', 'HMS3674K07', 'BCP31476', 'EX-A3186', 'BDBM50185119', 'AKOS000494721', 'CS-6196', 'DB07398', 'Mycobacterial Protein Kinase G Inhibitor', 'AC-35666', 'BS-16585', 'HY-14987', 'AX-20017; AX 20017; PknG Inhibitor', 'NS00068183', 'N16910', 'AB00684161-01', 'EN300-15936605', 'SR-01000358283', 'J-018941', 'SR-01000358283-1', 'Q27096619', 'Z27358469', 'F0317-0046', '2-(cyclopropanecarbonyl-amino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide', '2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid amide', 'AXX', 'STK124515', 'AX-20017', 'AX20017', 'AX20017', '329221-38-7']	264.093249	1.5295600000000005	positive	mcebio	pluskal_mce_1D1_I9_id
VNIWZCGZPBJWBI-UHFFFAOYSA-N	VNIWZCGZPBJWBI	Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O	Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O	BMS-707035	['BMS-707035', '729607-74-3', 'BMS707035', 'BMS 707035', 'HIV Integrase Inhibitor', '7PR4P7YOKT', '2-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide', '2-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide', 'UNII-7PR4P7YOKT', 'C17H19FN4O5S', 'VNIWZCGZPBJWBI-UHFFFAOYSA-N', 'CHEMBL486226', 'SCHEMBL6095261', 'BMS strand transfer inhibitor 1', 'BCPP000324', 'DTXSID601025869', 'GLXC-25025', 'HMS3654F19', 'BCP02412', 'EX-A2383', 's1366', 'AKOS030526887', 'BCP9000435', 'CCG-268769', 'CS-0493', 'BMS-707035?', 'NCGC00346512-01', 'NCGC00346512-02', 'AC-32654', 'AS-56102', 'HY-13269', 'N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)-4-pyrimidinecarboxamide', 'FT-0769528', 'SW219387-1', 'A25028', 'C76322', 'J-523299', 'Q27268692', '2-(1,1-dioxothiazinan-2-yl)-(N)-((4-fluorophenyl)methyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide', 'N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-6-Oxo-2-(tetrahydro-1,1-dioxido-2h-1,2-thiazin-2-yl)-4-pyrimidinecarboxami de', 'N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)-4-Pyrimidinecarboxamide;BMS-707035', 'BMS 707035;BMS707035', '2-[1-Methyl-4-[(4-fluorobenzyl)carbamoyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-2-yl]tetrahydro-2H-1,2-thiazine 1,1-dioxide', 'BMS-707035', 'BMS-707035', '729607-74-3']	410.106019	0.4324500000000003	both	mcebio	pluskal_mce_1D1_I9_id
JHSXDAWGLCZYSM-UHFFFAOYSA-N	JHSXDAWGLCZYSM	Cc1c(OCCCC(=O)NO)ccc(Cl)c1	Cc1c(OCCCC(=O)NO)ccc(Cl)c1	Droxinostat	['Droxinostat', '99873-43-5', '4-(4-Chloro-2-methylphenoxy)-N-hydroxybutanamide', 'NS 41080', 'MLS000109046', 'SMR000104993', 'XCH', 'NS41080', 'NS-41080', 'CBMicro_030914', 'CBChromo1_000102', 'MLS006011918', 'cid_568416', 'GTPL8464', 'SCHEMBL2345192', 'CHEMBL1526649', 'BDBM53719', 'CHEBI:94504', 'Droxinostat, >=98% (HPLC)', 'DTXSID20340899', 'JHSXDAWGLCZYSM-UHFFFAOYSA-N', 'BCPP000249', 'HMS2177P11', 'HMS3260P20', 'HMS3654J06', 'BCP23435', 'Tox21_500319', 's1422', 'AKOS001220636', 'BCP9000629', 'CCG-208760', 'CS-0491', 'NCGC00087387-03', 'NCGC00087387-11', 'NCGC00261004-01', 'AS-56305', 'HY-13267', 'BCP0726000312', 'BIM-0031029.P001', 'SW219627-1', 'C77393', 'EN300-169917', '4-(4-Chloro-2-methylphenoxy)-N-hydroxybutyramide', 'A916248', 'AG-669/02914008', 'SR-01000220670', '4-(4-Chloro-2-methyl-phenoxy)-N-hydroxy-butyramide', '4-(4-chloro-2-methyl-phenoxy)butanehydroxamic acid', '4-(4-Chloro-2-methylphenoxy)-N-hydroxybutanamide #', 'J-513473', 'SR-01000220670-1', 'Q27077116', 'Z56756522', '4-(4-chloranyl-2-methyl-phenoxy)-N-oxidanyl-butanamide', 'F0890-0044', 'STK945834', 'EC-000.2480', 'Droxinostat', 'Droxinostat', '99873-43-5']	243.066221	1.7956999999999996	negative	mcebio	pluskal_mce_1D1_I9_id
OORKHRHPVSWORX-UHFFFAOYSA-N	OORKHRHPVSWORX	Cc1nc2c(cc(-n3c(-c4nonc4N)nc4c3ccnc4)cc2)[nH]1	Cc1nc2c(cc(-n3c(-c4nonc4N)nc4c3ccnc4)cc2)[nH]1	AS2863619 (free base)	['AS2863619 (free base)', 'AS2863619 free base', '2241300-50-3', '4-[1-(2-methyl-3H-benzimidazol-5-yl)imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine', '4-(1-(2-Methyl-1H-benzo[d]imidazol-6-yl)-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine', 'SCHEMBL25018657', 'AKOS040732473', 'MS-24997', 'HY-126675', 'CS-0106756', '2241300-51-4', 'AS2863619', '4-[1-(2-methyl-1H-benzimidazol-6-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine, dihydrochloride', '4-(1-(2-Methyl-1H-benzo[d]imidazol-6-yl)-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine dihydrochloride', 'GLXC-26758', 'EX-A7116', 's8903', 'HY-126675A', 'MS-26926', 'CS-0106758', 'A935362', 'Z4606239626', '1,2,5-Oxadiazol-3-amine, 4-[1-(2-methyl-1H-benzimidazol-6-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-, hydrochloride (1:2)', '1,a?,a?-aOxadiazol-a?-aamine, 4-a[1-a?2-amethyl-a?H-abenzimidazol-a?-ayl)a?a?H-aimidazo[4,a?-ac]apyridin-a?-ayl]a?a? hydrochloride (1:2)', '4-(1-(2-methyl-1H-benzo[d]imidazol-6-yl)-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine 2HCl', '4-[1-(2-methyl-1h-benzimidazol-5-yl)-1h-imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine dihydrochloride', '4-[1-(2-Methyl-3H-benzimidazol-5-yl)imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine dihydrochloride', '4-[1-(2-Methyl-3H-benzimidazol-5-yl)imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride', 'AS2863619 (free base)', 'AS2863619', '2241300-51-4']	332.113407	0.3752299999999994	both	mcebio	pluskal_mce_1D1_I9_id
RZXMIHOUHYSGJO-UHFFFAOYSA-N	RZXMIHOUHYSGJO	COCCNc1nc2c(cc(C#CC3(O)CCCCC3)cc2)n1-c1nc(N)ncc1	COCCNc1nc2c(cc(C#CC3(O)CCCCC3)cc2)n1-c1nc(N)ncc1	GNE 2861	['GNE 2861', '1394121-05-1', 'GNE-2861', '1-({1-(2-Aminopyrimidin-4-Yl)-2-[(2-Methoxyethyl)amino]-1h-Benzimidazol-6-Yl}ethynyl)cyclohexanol', 'CHEMBL3128042', '1-[2-[3-(2-aminopyrimidin-4-yl)-2-(2-methoxyethylamino)benzimidazol-5-yl]ethynyl]cyclohexan-1-ol', '1-((1-(2-aminopyrimidin-4-yl)-2-((2-methoxyethyl)amino)-1H-benzo[d]imidazol-6-yl)ethynyl)cyclohexanol', '2OL', '4o0t', '4o0v', 'SCHEMBL11971116', 'RZXMIHOUHYSGJO-UHFFFAOYSA-N', 'BDBM50448771', 'AKOS037652029', '1-[2-[1-(2-Amino-4-pyrimidinyl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl]ethynyl]cyclohexanol', 'HY-12632', 'CS-0012111', 'D87148', 'Q27453148', '1-[2-[1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-1,3-benzodiazol-6-yl]ethynyl]cyclohexan-1-ol', '1-[[1-(2-Aminopyrimidine-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzoimidazole-6-yl]ethynyl]cyclohexanol', 'GNE 2861', 'GNE 2861', '1394121-05-1']	406.211724	1.0683399999999996	positive	mcebio	pluskal_mce_1D1_I9_id
LPFWVDIFUFFKJU-UHFFFAOYSA-N	LPFWVDIFUFFKJU	C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1	C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1	Poziotinib	['Poziotinib', '1092364-38-9', 'HM781-36B', 'NOV120101', 'UNII-OEI6OOU6IK', 'NOV-120101', 'Poziotinib [INN]', 'HM-781-36B', 'NOV-1201', '1-(4-((4-((3,4-dichloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)prop-2-en-1-one', 'Poziotinib [USAN]', 'OEI6OOU6IK', '1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one', 'HM 781-36B', 'HM-781-36', '1-[4-[[4-[(3,4-Dichloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-1-piperidinyl]-2-propen-1-one', 'MFCD28044290', 'NOV 120101', '2-Propen-1-one, 1-[4-[[4-[(3,4-dichloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-1-piperidinyl]-', '1-(4-(4-(3,4-dichloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yloxy)piperidin-1-yl)prop-2-en-1-one', 'poziotinibum', '1-[4-({4-[(3,4-DICHLORO-2-FLUOROPHENYL)AMINO]-7-METHOXYQUINAZOLIN-6-YL}OXY)PIPERIDIN-1-YL]PROP-2-EN-1-ONE', '2-PROPEN-1-ONE, 1-(4-((4-((3,4-DICHLORO-2-FLUOROPHENYL)AMINO)-7-METHOXY-6-QUINAZOLINYL)OXY)-1-PIPERIDINYL)-', 'Poziotinib [USAN:INN]', 'POZIOTINIB [WHO-DD]', 'Poziotinib (HM781-36B)', 'GTPL7903', 'SCHEMBL3391764', 'CHEMBL3545154', 'DTXSID80148853', 'EX-A528', 'CHEBI:195559', 'LPFWVDIFUFFKJU-UHFFFAOYSA-N', 'HMS3673K03', 'AMY24248', 'BCP08270', 'WHO 9736', 'BDBM50468247', 'NSC783296', 'NSC800856', 's7358', 'AKOS026674078', 'CCG-264748', 'CS-3942', 'DB12114', 'NSC-783296', 'NSC-800856', 'SB16882', 'NCGC00386427-01', 'NCGC00386427-02', 'AC-29021', 'AS-74851', 'BP161454', 'HY-15730', 'SY235762', 'HM 781-36', 'FT-0752903', 'NS00073099', 'J-690026', 'Q27088426', '1-(4-((4-(3,4-DICHLORO-2-FLUOROANILINO)-7-METHOXYQUINAZOLIN-6-YL)OXY(PIPERIDIN-1-YL)PROP-2-EN-1-ONE', '1-(4-{[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy}piperidin-1-yl)prop-2-en-1-one', 'HM-78136B', 'C23H21Cl2FN4O3', 'DA-47945', 'A13044', '1-[4-[4-(3,4-Dichloro-2-fluorophenylamino)-7-methoxyquinazoline-6-yloxy]-1-piperidinyl]-2-propene-1-one', 'HM781-36B; NOV120101', 'Poziotinib', 'Poziotinib', '1092364-38-9']	490.097474	3.2692400000000017	both	mcebio	pluskal_mce_1D1_I9_id
RCEFMOGVOYEGJN-UHFFFAOYSA-N	RCEFMOGVOYEGJN	O=C1NC(c2cc([N+](=O)[O-])ccc2)=CCN1c1ccccc1O	O=C1NC(c2cc([N+](=O)[O-])ccc2)=CCN1c1ccccc1O	Icilin	"['Icilin', '36945-98-9', 'AG 3-5', '3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one', 'AG-3-5', '2(1H)-Pyrimidinone, 3,6-dihydro-1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-', '3,6-Dihydro-1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-2(1H)-pyrimidinone', 'ICILLIN', 'CS70PZQ4QJ', 'CHEMBL258405', '3,4-Dihydro-3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-(1H)-pyrimidin-2-one', 'SMR000299977', 'C16H13N3O4', 'SR-01000075377', 'UNII-CS70PZQ4QJ', 'AG 3-5 cpd', 'BRN 0700310', '3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydro-2(1H)-pyrimidinone', 'Icilin- Bio-X', 'MFCD01689072', 'Tocris-1531', '3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one', 'ICILIN [MI]', 'Lopac-I-9532', '1-(2-Hydroxyphenyl)-4-(3-nitrophenyl)-1,2,3,6-tetrahydropyrimidine-2-one', 'Lopac0_000426', '5-24-03-00255 (Beilstein Handbook Reference)', 'MLS000693445', 'MLS002153471', 'SCHEMBL663503', 'GTPL2429', 'CHEBI:92845', 'DTXSID70190442', 'EX-A279', 'RCEFMOGVOYEGJN-UHFFFAOYSA-N', 'HMS2769B07', 'HMS3261E14', 'HMS3268C05', 'HMS3412H21', 'HMS3648E15', 'HMS3676H21', 'BCP27818', 'Icilin, >=97% (HPLC), solid', 'Tox21_500426', 'BDBM50241426', 'HB1153', '1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,2,3,6-tetrahydropyrimidin-2-one', 'AKOS000370368', 'CCG-204518', 'CCG-221730', 'CS-1922', 'LP00426', 'SDCCGSBI-0050411.P002', 'SMP2_000128', 'NCGC00015571-01', 'NCGC00015571-02', 'NCGC00015571-03', 'NCGC00015571-04', 'NCGC00015571-05', 'NCGC00015571-07', 'NCGC00015571-15', 'NCGC00025205-01', 'NCGC00025205-02', 'NCGC00025205-03', 'NCGC00261111-01', 'AC-35209', 'AS-35111', 'BI164563', 'HY-11062', 'EU-0100426', 'FT-0700300', 'AG 3-5; AG3-5; AG-3-5', 'C20171', 'I 9532', 'A903163', 'Q5986473', 'SR-01000075377-1', 'SR-01000075377-2', 'SR-01000075377-4', 'SR-01000075377-9', 'BRD-K48869804-001-04-7', '1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-3,6-dihydropyrimidin-2-one', '3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidin-2-one', ""1-(2'-HYDROXYPHENYL)-4-(3''-NITROPHENYL)-1,2,3,6-TETRAHYDROPYRIMIDINE-2-ONE"", 'AG-3-5; 1-(2-Hydroxyphenyl)-4-(3-nitrophenyl)-1,2,3,6-tetrahydropyrimidin-2-one', 'Icilin(AG 3-5)', 'STK134504', 'DA-33568', 'I-145', '3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.', 'Icilin', 'Icilin', '36945-98-9']"	311.090606	1.59276	missing	mcebio	pluskal_mce_1D1_I9_id
XXYGTCZJJLTAGH-UHFFFAOYSA-N	XXYGTCZJJLTAGH	Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1	Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1	1243244-14-5	"['1243244-14-5', 'LGK974', 'LGK-974', ""2-(2',3-Dimethyl-[2,4'-bipyridin]-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide"", 'WNT-974', 'LGK 974', 'WNT974', 'CHEBI:78030', 'LGK974 (WNT974)', 'CHEMBL3188386', 'MFCD27501026', '2-[5-Methyl-6-(2-methyl-4-pyridyl)-3-pyridyl]-N-(5-pyrazin-2-yl-2-pyridyl)acetamide', 'U27F40013Q', ""[2,4'-Bipyridine]-5-acetamide, 2',3-dimethyl-N-[5-(2-pyrazinyl)-2-pyridinyl]-"", ""2-(2',3-Dimethyl-(2,4'-bipyridin)-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide"", '2-[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]-N-(5-pyrazin-2-ylpyridin-2-yl)acetamide', ""2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide"", 'UNII-U27F40013Q', ""(2,4'-BIPYRIDINE)-5-ACETAMIDE, 2',3-DIMETHYL-N-(5-(2-PYRAZINYL)-2-PYRIDINYL)-"", 'O50', 'PORCN Inhibitor IV', 'Acotiamide Impurity 43', 'Acotiamide Impurity LGK', 'NVP-LGK974', 'MLS006011002', 'SCHEMBL1723611', 'WNT-974 [WHO-DD]', 'GTPL11167', 'HMS3653G11', 'BCP08495', 'EX-A1402', 'LGK-974 (WNT974)', 'BDBM50133870', 'CS3177', 'NSC777639', 's7143', 'AKOS025211913', 'CCG-264701', 'DB12561', 'NSC-777639', 'SB19314', ""2-(2',3-dimethyl-2,4'-bipyridin-5-yl)-N-[5-(pyrazin-2-yl)pyridin-2-yl]acetamide"", 'NCGC00347950-01', 'NCGC00347950-02', 'NCGC00347950-07', 'NCGC00347950-11', 'AC-30231', 'HY-17545', 'MS-20504', 'SMR004702800', 'SW211728-2', 'A890524', 'AU-004/43508401', 'J-005066', 'Q27147596', 'LGK 974;LGK974; WNT974; WNT 974; WNT-974', ""2-(2',3-diMethyl-[2,4'-bipyridin]-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetaMide;LGK974"", 'BBL102809', 'STL556617', 'J3.551.731F', '1243244-14-5', 'LGK974', '1243244-14-5']"	396.169859	2.48886	both	mcebio	pluskal_mce_1D1_I9_id
NHHQJBCNYHBUSI-UHFFFAOYSA-N	NHHQJBCNYHBUSI	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC	841290-80-0	['841290-80-0', 'tamatinib', 'R-406', 'R406 (free base)', 'R406 free base', '6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one', 'Tamatinib free base', '6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one', 'R 406', 'CHEMBL475251', 'RC3A285J2G', '6-({5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}amino)-2,2-Dimethyl-2h-Pyrido[3,2-B][1,4]oxazin-3(4h)-One', '841290-80-0 (free base)', '6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one', 'R940406', '6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', '6-[5-Fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one', 'R406(free base)', 'BDBM50249542', '2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-', '6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-2h-pyrido(3,2-b)-1,4-oxazin-3(4h)-one', '6-(5-Fluoro-2-(3,4,5-trimethoxy-phenylamino)-pyrimidin-4-ylamino)-2,2-dimethyl-4H-pyrido(3,2-b)(1,4)oxazin-3-one', '6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-2H-pyrido[3,2-b]', '6-[5-FLUORO-2-(3,4,5-TRIMETHOXY-PHENYLAMINO)-PYRIMIDIN-4-YLAMINO]-2,2-DIMETHYL-4H-PYRIDO[3,2-B][1,4]OXAZIN-3-ONE', '3fqs', '3piy', 'Kinome_1211', 'UNII-RC3A285J2G', 'MLS006011151', 'GTPL5706', 'SCHEMBL1200144', 'BDBM60665', 'CHEBI:91348', 'AMY9174', 'DTXSID30458939', 'EX-A103', 'NHHQJBCNYHBUSI-UHFFFAOYSA-N', 'BCPP000094', 'HMS3265G15', 'HMS3265G16', 'HMS3265H15', 'HMS3265H16', 'HMS3654F22', 'BCP01933', 'MFCD09970820', 'NSC772498', 'NSC800858', 's1533', 'AKOS015951111', 'CCG-264908', 'CS-0436', 'DB07159', 'NSC-772498', 'NSC-800858', 'PB13129', 'SB16611', 'NCGC00182051-02', 'NCGC00182051-03', 'NCGC00182051-12', 'NCGC00182051-18', 'AC-32820', 'AS-16262', 'HY-11108', 'SMR004702925', 'FT-0650726', 'NS00070355', 'SW219254-1', 'US9145414, R406', 'A15839', 'J-517971', 'BRD-K20285085-001-01-4', 'Q27088935', '6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[2,3-e][1,4]oxazin-3-one', '6-[5-Fluoro-2-(3,4,5-trimethoxy-phenylamino)-pyrimidin-4-ylamino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one;6-[[5-Fluoro-2-[(3,4,5-trim', '6-{[5-Fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino}-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one', 'R406 (freebase) - Adooq Bioscience', '2H-PYRIDO[3,2-B]-1,4-OXAZIN-3(4H)-ONE,6-[[5-FLUORO-2-[(3,4,5-TRIMETHOXPHENYL)AMINO]-4-PYRIMIDINYL]AMINO]-2,2-DIMETHYL', '6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-pyrido[3,2-b]-1,4-oxazine-3(4H)-one', '6-5-Fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one', '841290-80-0', 'R406 (free base)', '841290-80-0']	470.171396	-0.1194899999999985	missing	mcebio	pluskal_mce_1D1_I10_id
GSBAVONRPNJJOH-NSHDSACASA-N	GSBAVONRPNJJOH	O=C(O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1c2cc(F)cc1	O=C(O)C[C@@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1c2cc(F)cc1	860033-06-3	['860033-06-3', 'L 888607', 'L-888607', 'UNII-LMX71OP17X', 'LMX71OP17X', '1H-Pyrrolo(1,2-a)indole-1-acetic acid, 9-((4-chlorophenyl)thio)-6-fluoro-2,3-dihydro-, (1S)-', 'CHEMBL370606', '2-[(3S)-4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid', 'GTPL1907', 'BDBM50174361', 'AKOS040741998', 'MS-26090', 'HY-111271', 'CS-0034796', 'L-888,607', 'Q27078446', '[(S)-9-(4-Chloro-phenylsulfanyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]-acetic acid', '2-[(1S)-9-[(4-chlorophenyl)sulfanyl]-6-fluoro-1H,2H,3H-benzo[b]pyrrolizin-1-yl]acetic acid', '860033-06-3', 'L 888607', '860033-06-3']	375.049606	4.847850000000003	negative	mcebio	pluskal_mce_1D1_I10_id
TYZROVQLWOKYKF-ZDUSSCGKSA-N	TYZROVQLWOKYKF	CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1	CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1	linezolid	['linezolid', '165800-03-3', 'Zyvox', '(S)-N-((3-(3-fluoro-4-morpholinophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide', 'PNU-100766', 'Zyvoxid', 'U-100766', 'Zyvoxam', 'PNU 100766', 'C16H20FN3O4', 'Zivoxid', 'U 100766', 'HSDB 7478', 'UNII-ISQ9I6J12J', 'ISQ9I6J12J', 'N-(((S)-3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide', 'DTXSID5046489', 'CHEBI:63607', 'U-100,766', 'Acetamide, N-[[(5S)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-', 'N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide', 'PNU100766', 'CHEMBL126', 'N-[[(5S)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide', 'DTXCID3026489', 'MFCD00937825', 'Acetamide, N-((3-(3-fluoro-4-(4-morpholinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-, (S)-', 'ZLD', 'LINEZOLID (MART.)', 'LINEZOLID [MART.]', 'LINEZOLID (USP-RS)', 'LINEZOLID [USP-RS]', 'N-{[(5s)-3-(3-Fluoro-4-Morpholin-4-Ylphenyl)-2-Oxo-1,3-Oxazolidin-5-Yl]methyl}acetamide', 'LINEZOLIDE', 'LINEZOLID (USP MONOGRAPH)', 'LINEZOLID [USP MONOGRAPH]', 'Zyvoxa', 'Acetamide, N-(((5S)-3-(3-fluoro-4-(4-morpholinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-', 'N-[[(5S)-3-(3-fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]acetamide', 'SMR000466335', 'Zyvox (TN)', 'N-[[(5S)-3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide', 'SR-01000759376', 'Linezolid & VRC3375', 'Linezolidum', 'Linezoid', 'Linezolid (JAN/USAN/INN)', 'Linezolid [USAN:INN:BAN]', 'N-[[(S)-3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl]methyl]acetamide', '(S)-N-[[3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl]methyl]acetamide', 'NCGC00164628-01', 'Linezolid (Zyvox)', 'N-(((5S)-3-(3-fluoro-4-(morpholin-4-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl)methyl)acetamide', 'N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide', 'N-{[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide', 'N-((3-(3-fluoro-4-morpholinylphenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide', '111GE017', 'CPD000466335', 'NDA 21-130 Zyvox (linezolid tablets)', 'LINEZOLID [INN]', 'LINEZOLID [JAN]', 'LINEZOLID [MI]', 'LINEZOLID [HSDB]', 'LINEZOLID [USAN]', 'LINEZOLID [VANDF]', '(S)-N-[[3-(3-fluoro-4-morpholinylphenyl)-2-oxo-5-oxazolidinyl]methyl]acetamide', 'LINEZOLID [WHO-DD]', 'SCHEMBL5027', 'MLS000759444', 'MLS001424075', 'BIDD:GT0404', 'Benzotriazol-2-yl-acetonitrile', 'cid_441401', 'Linezolid (PNU-100766)', 'LINEZOLID [ORANGE BOOK]', 'Linezolid, >=98% (HPLC)', 'NDA 21-131 Zyvox for injection (linezolid injection)', 'GTPL10827', 'J01XX08', 'HMS2051F08', 'HMS2089K06', 'HMS3260C14', 'HMS3713K10', 'NDA 21-132 Zyvox oral suspension (linzolid oral suspension)', 'BCP05586', 'Tox21_112246', 'Tox21_500096', 'BDBM50116067', 'HB4443', 's1408', 'AKOS016340522', 'AM84567', 'BCP9000855', 'CCG-101009', 'CS-0756', 'DB00601', 'KS-1178', 'NC00259', 'Linezolid 100 microg/mL in Acetonitrile', 'NCGC00260781-01', 'NCGC00263531-03', 'NCGC00263531-05', 'NCGC00263531-10', 'HY-10394', 'CAS-165800-03-3', 'L0362', 'NS00008464', 'SW197639-3', 'C08146', 'D00947', 'AB00639994-06', 'AB00639994-08', 'AB00639994-09', 'AB00639994_10', 'AB00639994_11', 'A810662', 'Q411377', 'Q-201308', 'SR-01000759376-4', 'SR-01000759376-5', 'SR-01000759376-11', 'Z1515385084', 'LINEZOLID IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'Linezolid, United States Pharmacopeia (USP) Reference Standard', '(S)-N-((3-fluoro-4-morpholinophenyl)-2-oxaoxazolidin-5-yl)methyl)acetamide', 'Linezolid, Pharmaceutical Secondary Standard; Certified Reference Material', '(Linezolid)N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide', '(S)-N-((3-(3-fluoro-4-(4-morpholinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide', '(S)-N-[ [3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]-acetamide', '(S)-N-[[3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide', 'N-(((5S)-3-(3-fluoro-4-(4-morpholinyl)phenyl)-2-oxo-5-oxazolidinyl)acetamide', 'N-[(R)-3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide', 'N-[(S)-3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide', 'N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide', 'N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide(linezolid)', '(S)-3-(3-Fluoro-4-morpholin-4-yl-phenyl)-5-[(1-hydroxy-ethylamino)-methyl]-oxazolidin-2-one', 'N-((S)-2-oxo-3-(S)-2,3,3a,4-tetrahydro-1H-benzo[b]pyrrolo[1,2-d][1,4]oxazin-7-yl-oxazolidin-5-ylmethyl)-acetamide', 'N-[[(5S)-3-(3-fluoranyl-4-morpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide', 'linezolid', 'Linezolid', '165800-03-3']	337.143784	0.3623800000000003	both	mcebio	pluskal_mce_1D1_I10_id
TYTLARZOLKJSJU-JTHBVZDNSA-N	TYTLARZOLKJSJU	Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc(C3CC3N)cc2)cc1	Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1	CORIN	['CORIN', '1808113-09-8', '4-[4-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide', 'EX-A3134', 'AKOS040732857', 'MS-27592', 'HY-111048', 'CS-0034060', 'CORIN', 'Corin', '1808113-09-8']	428.221226	2.991140000000001	positive	mcebio	pluskal_mce_1D1_I10_id
CPXHNWKHOFNPDO-UHFFFAOYSA-N	CPXHNWKHOFNPDO	Cc1nn(C)c2nc(=O)n(C)c(=O)c-2n1	Cc1nn(C)c2nc(=O)n(C)c(=O)c-2n1	3-Methyltoxoflavin	['3-Methyltoxoflavin', '32502-62-8', '3-methyl toxoflavin', '1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione', 'GNF-Pf-2272', 'MLS000528498', '1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione', '1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione', 'SMR000121073', 'KE4E342X6S', '1,3,6-Trimethylpyrimido(5,4-E)(1,2,4)triazine-5,7-dione', '1,3,6-Trimethyl-pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione', 'Pyrimido(5,4-E)-1,2,4-triazine-5,7(1H,6H)-dione, 1,3,6-trimethyl-', 'Pyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione, 1,3,6-trimethyl-', 'SR-01000322764', 'methyltoxoflavin', 'CPXHNWKHOFNPDO-UHFFFAOYSA-N', 'BAS 00444306', 'UNII-KE4E342X6S', 'CHEMBL601757', 'cid_460747', 'SCHEMBL2180986', 'BDBM34671', 'CHEBI:95315', 'DTXSID801332002', 'HMS2304H14', 'KUC104460N', 'BCP30844', 'KSC-1-228', 'AKOS040758754', 'NCGC00093522-01', 'NCGC00093522-02', 'MS-23129', 'HY-111117', 'CS-0034261', 'N16912', 'US9073941, 611', 'SR-01000322764-1', 'SR-01000322764-3', 'BRD-K80622725-001-10-2', 'Q27167181', '1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-quinone', 'trimethyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione', '3-methyl toxoflavin; 3 Methyltoxoflavin; 3Methyltoxoflavin; GNF-Pf-2272', 'Pyrimido(5,4-e)-1,2,4-triazine-5,7-(1H,6H)-dione, 1,3,6-trmethyl-', 'STK397047', '3-Methyltoxoflavin', '3-Methyltoxoflavin', '32502-62-8']	207.075625	0.0472699999999997	positive	mcebio	pluskal_mce_1D1_I10_id
NDPBMCKQJOZAQX-UHFFFAOYSA-N	NDPBMCKQJOZAQX	COc1c(OC)cc(S(=O)(=O)Nc2nc(-c3cc([N+](=O)[O-])ccc3)cs2)cc1	COc1c(OC)cc(S(=O)(=O)Nc2nc(-c3cc([N+](=O)[O-])ccc3)cs2)cc1	Ro 61-8048	['Ro 61-8048', '199666-03-0', '3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide', 'Ro61-8048', '3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide', 'Ro-61-8048', '3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamide', 'CHEMBL134915', 'C17H15N3O6S2', 'CHEBI:34953', 'C14126', 'MFCD11040807', '3,4-Dimethoxy-N-[4-(3-nitrophenyl)thiazol-2-yl]benzenesulfonamide', '3,4-Dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamide', 'Benzenesulfonamide, 3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]-', 'AC1NQZWG', '7ZR', 'SCHEMBL424256', 'DTXSID20415218', 'EX-A805', 'NDPBMCKQJOZAQX-UHFFFAOYSA-N', 'HMS3886F06', 'BCP07470', 'BDBM50061916', 'HB0556', 's8172', 'AKOS024457509', 'CCG-222062', 'CS-3332', 'SB19626', 'NCGC00370730-07', 'NCGC00370730-09', 'NCGC00370730-13', 'AC-32906', 'AS-16581', 'BR170575', 'HY-12347', 'FT-0700256', 'Ro 61-8048, >=98% (HPLC)', 'A899508', 'J-012900', 'Q27116332', '3,4-Dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]-benzenesulfonamide', '3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzene-1-sulfonamide', 'DA-43342', 'EC-000.2437', 'Ro 61-8048', 'Ro 61-8048', '199666-03-0']	421.040227	1.3622299999999998	missing	mcebio	pluskal_mce_1D1_I10_id
HUJXGQILHAUCCV-MOROJQBDSA-N	HUJXGQILHAUCCV	CNC(=O)C1OC(n2cnc3c(NCc4cc(I)ccc4)ncnc32)C(O)C1O	CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)ncnc32)[C@H](O)[C@@H]1O	IB-MECA	"['IB-MECA', 'piclidenoson', '152918-18-8', 'CF-101', '3-IB-Meca', 'CF 101', 'N(6)-Ibamu', 'Cf101', ""N(6)-(3-iodobenzyl)-5'-N-methylcarboxamidoadenosine"", 'Piclidenoson [USAN]', '1-Deoxy-1-(6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-N-methyl-beta-D-ribofuranuronamide', ""N6-(3-Iodobenzyl)adenosine-5'-N-methyluronamide"", 'CHEMBL119709', '(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-((3-iodobenzyl)amino)-9H-purin-9-yl)-N-methyltetrahydrofuran-2-carboxamide', '(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide', 'CHEBI:73286', '30679UMI0N', ""3-iodobenzyl-5'-N-methylcarboxamidoadenosine"", '(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(3-iodobenzylamino)-9H-purin-9-yl)-N-methyltetrahydrofuran-2-carboxamide', ""N(6)-(3-iodo-benzyl)adenosine-5'-N-methyluronamide"", '(2S,3S,4R,5R)-5-{6-[(3-iodobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide', ""N(6)-(3-Iodobenzyl)adenosine-5'-N-methyluronamide"", 'UNII-30679UMI0N', 'RPR-113090', '1-deoxy-1-[6-[[(3-iodophenyl)methyl]amino]-9h-purin-9-yl]-n-methyl-beta-d-ribofuranuronamide', 'Q8L', 'IBMECA', 'Piclidenoson (USAN/INN)', 'PICLIDENOSON [INN]', 'GTPL422', 'MLS002153391', 'PICLIDENOSON [WHO-DD]', 'SCHEMBL465039', 'REGID_for_CID_123683', 'DTXSID50165158', 'HUJXGQILHAUCCV-MOROJQBDSA-N', 'HMS2234I04', 'HMS3412E09', 'HMS3676E09', '3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-2-carboxylic acid methylamide', 'CF-101; IB-MECA; Piclidenoson', 'EX-A2514', 'BDBM50118812', 'MFCD00671785', 'SI-615', 'AKOS024456363', 'CS-5048', 'DB05511', 'IB-MECA, solid, >=98% (HPLC)', 'NCGC00024978-02', 'NCGC00024978-03', 'NCGC00024978-04', 'NCGC00024978-05', 'NCGC00024978-09', 'AC-36111', 'AS-16876', 'beta-D-Ribofuranuronamide, 1-deoxy-1-(6-(((3-iodophenyl)methyl)amo)-9H-purin-9-yl)-N-methyl-', 'HY-13591', 'SMR001230772', 'NS00069256', 'D10971', 'A848868', 'J-008958', ""N6-(3-iodobenzyl)-5''-N-methylcarboxamidoadenosine"", ""(N-6-(3-iodobenzyl)adenosine-5''-N-methyluronamide"", 'Q27088384', ""Adenosine, N(6)-[3-iodobenzyl]-4'-methylcarbamoyl-4'-dehydroxymethyl-"", '1-Deoxy-1-[6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-N-methyl-?-D-ribofuranuronamide', '(2R,3R,4S,5S)-5-(6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide;CF 101', '(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-N-methyloxolane-2-carboxamide (non-preferred name)', '(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-2-carboxylic acid methylamide', '(2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide', '(3R,4S,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-2-carboxylic acid methylamide', '(3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-2-carboxylic acid methylamide', '.BETA.-D-RIBOFURANURONAMIDE, 1-DEOXY-1-(6-(((3-IODOPHENYL)METHYL)AMINO)-9H-PURIN-9-YL)-N-METHYL-', ""1-Deoxy-1-[6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-N-methyl-beta-D-ribofuranuronamide;N6-(3-Iodobenzyl)adenosine-5'-N-methyluronamide;(2R,3R,4S,5S)-5-(6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide;CF 101"", 'IB-MECA; CF-101', 'IB-MECA', 'Piclidenoson', '152918-18-8']"	510.051251	-0.4555400000000004	both	mcebio	pluskal_mce_1D1_I10_id
PLXBWHJQWKZRKG-UHFFFAOYSA-N	PLXBWHJQWKZRKG	O=c1ccc2[n+]([O-])c3c(cc(O)cc3)oc-2c1	O=c1ccc2[n+]([O-])c3c(cc(O)cc3)oc-2c1	RESAZURIN	['RESAZURIN', '550-82-3', 'Diazoresorcinol', 'Azoresorcin', 'Resazurine', 'Resazoin', 'Alamar blue', '7-Hydroxy-3H-phenoxazin-3-one 10-oxide', '7-hydroxy-10-oxidophenoxazin-10-ium-3-one', '153796-08-8', '7-Hydroxy-3-oxo-3H-phenoxazine 10-oxide', 'CHEBI:8806', '1FN9YD6968', 'NSC-10438', 'NSC-56323', '3H-Phenoxazin-3-one, 10-oxide', 'WLN: T C666 BN FV IOJ BO LQ', 'EINECS 208-987-1', 'NSC 10438', 'BRN 0221382', 'UNII-1FN9YD6968', '3H-Phenoxazin-3-one, 7-hydroxy-, 10-oxide', '7-Hydroxy-3H-fenoxazin-3-on-10-oxid [Czech]', 'RHODALUX', '7-Hydroxy-3H-fenoxazin-3-on-10-oxid', 'RESAZURIN [MI]', 'MolMap_000044', 'SCHEMBL6338', '4-27-00-03594 (Beilstein Handbook Reference)', 'SCHEMBL1502340', 'CHEMBL1616414', 'DTXSID4060280', 'PLXBWHJQWKZRKG-UHFFFAOYSA-N', 'NSC10438', 'NSC56323', 'MFCD00066739', '7-Hydroxy-3-oxo-3H-phenoxazine10-oxide', 'BS-28553', 'NCI60_000106', 'HY-118540', 'CS-0066314', 'NS00021208', '7-hydroxy-10-oxido-phenoxazin-10-ium-3-one', 'D84267', '7-hydroxy-3-oxo-3H-phenoxazin-10-ium-10-olate', '7-HYDROXY-3H-PHENOXAZINE-3-ONE 10-OXIDE', 'Q409628', 'Resazurinsodiumsalt', '62758-13-8', 'Resazurin (sodium)', 'Resazurin sodium salt', '3H-Phenoxazin-3-one, 7-hydroxy-, 10-oxide, sodium salt', 'Diazoresorcinol (sodium)', 'Resazurin sodium', 'Resazurin, sodium salt', 'sodium;10-oxido-7-oxophenoxazin-10-ium-3-olate', '7-Hydroxy-3H-phenoxazin-3-one-10-oxide sodium salt', 'sodium 7-oxido-3-oxo-3H-phenoxazine 10-oxide', 'MLS000778776', 'SMR000415548', 'Sodium; 7-oxo-10-oxy-7H-phenoxazin-3-olate', 'Sodium resazurin', 'MFCD00005036', 'Diazoresorcinol sodium', 'Resazurin sodium salt, 80%', 'SCHEMBL1099525', 'CHEMBL1353221', '2579NVD74T', 'HMS2767A18', '3H-Phenoxazin-3-one, 7-hydroxy-, 10-oxide, sodium salt (1:1)', 'AKOS015955289', 'AS-83034', 'FT-0752916', 'R0203', 'sodium7-oxido-3-oxo-3H-phenoxazine10-oxide', 'E71339', 'Resazurin sodium salt, certified biological stain', 'A854435', '7-Hydroxy-3H-phenoxazin-3-one N-Oxide Sodium Salt', '3H-Phenoxazin-3-one,7-hydroxy-,10-oxide,sodiumsalt', 'Resazurin sodium salt, certified by the Biological Stain Commission', 'Resazurin sodium salt, powder, BioReagent, suitable for cell culture', 'Rz', 'RESAZURIN', 'Resazurin (sodium)', '62758-13-8']	229.037508	0.8658399999999997	missing	mcebio	pluskal_mce_1D1_I10_id
YTCVPEZECJYZRK-UHFFFAOYSA-N	YTCVPEZECJYZRK	O=c1oc2ccccc2cc1[N+](=O)[O-]	O=c1oc2ccccc2cc1[N+](=O)[O-]	3-nitrocoumarin	['3-nitrocoumarin', '28448-04-6', '3-nitrochromen-2-one', '3-nitro-2H-chromen-2-one', '2H-1-Benzopyran-2-one, 3-nitro-', '3-Nitro-2H-1-benzopyran-2-one', 'Coumarin, 3-nitro-', 'Cyto1A11', 'Maybridge1_001398', 'UT6T82NTW8', 'CHEMBL70729', 'SCHEMBL1046782', 'HMS545H12', 'DTXSID10384106', 'MFCD00233577', 'AKOS006272481', 'MS-23030', 'PD055072', 'HY-111919', 'CS-0093975', 'EN300-181992', 'F87665', '3-nitrocoumarin', '3-Nitrocoumarin', '28448-04-6']	191.021858	1.7920600000000004	missing	mcebio	pluskal_mce_1D1_I10_id
RFQDLTYXNINJON-OYNZBZHQSA-N	RFQDLTYXNINJON	O=C(NC(Cc1coc2ccccc12)B(O)O)C1CC2CCC1O2	O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2	2285330-15-4	['2285330-15-4', 'M3258', 'CHEMBL5184466', 'LMP7-IN-1', 'M-3258', '((R)-2-(Benzofuran-3-yl)-1-((1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxamido)ethyl)boronic acid', '[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]boronic acid', 'BDBM50601643', 'NSC818432', 'AKOS040733653', 'NSC-818432', 'MS-24938', 'HY-111790', 'CS-0091883', '(R)-2-(benzofuran-3-yl)-1-((1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxamido)ethylboronic acid', '2285330-15-4', 'LMP7-IN-1', '2285330-15-4']	329.143453	0.5564699999999999	both	mcebio	pluskal_mce_1D1_I10_id
FBHSPRKOSMHSIF-GRMWVWQJSA-N	FBHSPRKOSMHSIF	CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	DEFLAZACORT	"['DEFLAZACORT', '14484-47-0', 'Azacort', 'Calcort', 'Emflaza', 'Flantadin', 'Oxazacort', 'Lantadin', 'Deflan', 'Deflazacortum', 'Enzocort', 'Cortax', 'MDL 458', 'DL-458-IT', 'MDL-458', 'UNII-KR5YZ6AE4B', 'KR5YZ6AE4B', 'L-5458', 'MDL458', 'DTXSID9020378', 'EINECS 238-483-7', 'Deflazacortum [INN-Latin]', 'DTXCID10378', 'MFCD00866106', 'Dezacor', 'Deflazacortum (INN-Latin)', 'DEFLAZACORT (MART.)', 'DEFLAZACORT [MART.]', 'DEFLAZACORT (USP-RS)', 'DEFLAZACORT [USP-RS]', ""2-((6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS)-7-hydroxy-6a,8a,10-trimethyl-4-oxo-1,2,4,6a,6b,7,8,8a,11a,12,12a,12b-dodecahydro-8bH-naphtho[2',1':4,5]indeno[1,2-d]oxazol-8b-yl)-2-oxoethyl acetate"", 'Decortil', 'Deflanil', 'Deflazacort (Calcort)', 'CAS-14484-47-0', 'Deflazacort [USAN:INN:BAN]', ""(11beta,16beta)-21-(Acetyloxy)-11-hydroxy-2'-methyl-5'H-pregna-1,4-dieno(17,16-d)oxazole-3,20-dione"", ""(11beta,16beta)-21-(acetyloxy)-11-hydroxy-2'-methyl-5'H-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione"", 'Emflaza (TN)', 'DEFLAZACORT [MI]', 'DEFLAZACORT [INN]', 'Deflazacort (USAN/INN)', 'DEFLAZACORT [USAN]', 'SCHEMBL4018', 'DEFLAZACORT [WHO-DD]', 'DL-458IT', 'GTPL9477', 'CHEMBL1201891', 'Deflazacort, >=98% (HPLC)', 'DEFLAZACORT [ORANGE BOOK]', 'H02AB13', 'CHEBI:135720', 'HMS3714D15', '[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate', 'BCP08474', 'Tox21_112506', 'Tox21_301415', 's1888', 'AKOS015895199', 'Tox21_112506_1', 'CCG-220817', 'DB11921', 'KS-1158', 'NCGC00255189-01', 'NCGC00263521-01', ""11beta,21-Dihydroxy-2'-methyl-5'betaH-pregna-1,4-dieno(17,16-d)oxazole-3,20-dione 21-acetate"", ""2-[(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-4a,6a,8-trimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-6b-yl]-2-oxoethyl acetate"", 'HY-13609', 'D4523', 'NS00004176', 'D03671', 'T70289', 'AB01274724-01', 'AB01274724_02', 'EN300-24137083', 'Q779118', 'Q-101371', '3-AMINO-3-(4-CHLORO-3-NITRO-PHENYL)-PROPIONICACID', 'Deflazacort, United States Pharmacopeia (USP) Reference Standard', ""11b,21-Dihydroxy-2'-methyl-5'bH-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione 21-acetate"", ""11.BETA.,21-DIHYDROXY-2'-METHYL-5'.BETA.H-PREGNA-1,4-DIENO(17,16-D)OXAZOLE-3,20-DIONE 21-ACETATE"", ""11beta,21-dihydroxy-2'-methyl-5'betaH-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione 2'-acetate"", ""2-((6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS)-7-hydroxy-6a,8a,10-trimethyl-4-oxo-2,4,6a,6b,7,8,8a,8b,11a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d]oxazol-8b-yl)-2-oxoethyl acetate"", '2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate', ""5'-beta-H-Pregna-1,4-dieno(17,16-d)oxazole-3,20-dione, 11-beta,21-dihydroxy-2'-methyl-, 21-acetate"", ""5'H-PREGNA-1,4-DIENO(17,16-D)OXAZOLE-3,20-DIONE, 21-(ACETYLOXY)-11-HYDROXY-2'-METHYL-, (11.BETA.,16.BETA.)-"", ""5'H-Pregna-1,4-dieno(17,16-d)oxazole-3,20-dione, 21-(acetyloxy)-11-hydroxy-2'-methyl-, (11beta,16beta)-"", ""pregna-1,4-diene-11beta,21-diol-3,20-dione[17alpha,16alpha-d]-2'-methyloxazoline 21-acetate"", 'BBL036672', 'STL559051', 'DEFLAZACORT', 'Deflazacort', '14484-47-0']"	441.215138	2.5632	both	mcebio	pluskal_mce_1D1_I11_id
BLNAAWXUNQHVNT-UHFFFAOYSA-N	BLNAAWXUNQHVNT	Cc1cnc2c(C(=O)NCCO)cn(Cc3c(C)c(N(C)C)ncn3)c2c1	Cc1cnc2c(C(=O)NCCO)cn(Cc3c(C)c(N(C)C)ncn3)c2c1	DprE1-IN-2	['DprE1-IN-2', '1615713-87-5', 'MDK3875', 'CHEMBL3291423', '1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide', 'SCHEMBL16395193', 'BDBM50019656', 'AKOS032945057', 'CS-5834', 'MS-25906', 'HY-100531', 'F85426', '1-[[6-(dimethylamino)-5-methyl-pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methyl-pyrrolo[3,2-b]pyridine-3-carboxamide', 'DprE1-IN2', 'N-(2-Hydroxyethyl)-1-[[5-methyl-6-(dimethylamino)-4-pyrimidinyl]methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide', 'DprE1-IN-2', 'DprE1-IN-2', '1615713-87-5']	368.196074	0.2516700000000005	positive	mcebio	pluskal_mce_1D1_I11_id
LLMDAYVUHYVJSS-UHFFFAOYSA-N	LLMDAYVUHYVJSS	CCOC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CC[S+]3[O-])nc1	CCOC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CC[S+]3[O-])nc1	WYC-209	['WYC-209', '2131803-90-0', 'WYC209', 'Ethyl 2-((4,4-dimethyl-1-oxidothiochroman-6-yl)ethynyl)pyrimidine-5-carboxylate', 'ethyl 2-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate', 'SCHEMBL19342901', 'AKOS037515664', 'MS-25910', 'HY-124136', 'CS-0084453', 'F78004', 'WYC-209', 'WYC-209', '2131803-90-0']	368.119464	2.51515	missing	mcebio	pluskal_mce_1D1_I11_id
COOGVHJHSCBOQT-MRVPVSSYSA-N	COOGVHJHSCBOQT	CC(C)c1cc(N2CCC(N)C2)nc(N)n1	CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1	JNJ-39758979	['JNJ-39758979', '1046447-90-8', 'jnj39758979', 'JNJ 39758979', '4-[(3R)-3-aminopyrrolidin-1-yl]-6-propan-2-ylpyrimidin-2-amine', '5RV7T5BNMG', 'CHEMBL3236549', '4-[(3R)-3-aminopyrrolidin-1-yl]-6-(propan-2-yl)pyrimidin-2-amine', '2-Pyrimidinamine, 4-((3R)-3-amino-1-pyrrolidinyl)-6-(1-methylethyl)-', 'UNII-5RV7T5BNMG', 'SCHEMBL604514', 'GTPL8984', 'WRB44790', 'BDBM50006789', 'MFCD28502028', 'AKOS030628488', 'JNJ 39758979 [WHO-DD]', 'MS-23237', 'HY-101189', 'CS-0020957', 'JNJ-39758979, (-)-', 'Q27888282', '(r)-4-(3-amino-pyrrolidin-1-yl)-6-isopropyl-pyrimidin-2-ylamine', 'JNL-39758979', 'JNJ-39758979', 'JNJ-39758979', '1046447-90-8']	221.164046	-0.0963299999999983	positive	mcebio	pluskal_mce_1D1_I11_id
ABKJCDILEUEJSH-MHWRWJLKSA-N	ABKJCDILEUEJSH	O=C(O)CCCCCC(=O)NN=Cc1ccccc1C(=O)O	O=C(O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O	IDE1	['IDE1', '1160927-48-9', 'IDE-1', 'IDE 1', 'CID 23749403', '2-[(E)-(6-carboxyhexanoylhydrazinylidene)methyl]benzoic acid', '2-{[(6-carboxyhexanamido)imino]methyl}benzoic acid', '2-{(e)-[(6-Carboxyhexanoyl)hydrazono]methyl}benzoic Acid', 'Ald1-H_000414', 'Ald1-H_001643', 'AMY39944', 'EX-A1168', 'AKOS032945058', 'CS-6110', 'BI162777', 'MS-24428', 'HY-100533', 'EN300-69801', 'A900881', 'Z1118584477', 'IDE1', 'IDE1', '1160927-48-9']	306.121572	1.7605800000000005	both	mcebio	pluskal_mce_1D1_I11_id
OMVURDVBYIJCOI-FNORWQNLSA-N	OMVURDVBYIJCOI	CC1(C)C=Cc2c(ccc(C(=O)C=Cc3cccs3)c2O)O1	CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1	SYP-5	['SYP-5', '1384268-04-5', '(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-thiophen-2-ylprop-2-en-1-one', 'EX-A5627', 's2937', 'AKOS032945019', 'CS-6108', 'SYP-5, >=98% (HPLC)', 'MS-24560', 'HY-100693', 'F85482', 'SYP-5', 'SYP-5', '1384268-04-5']	312.082015	3.445050000000004	positive	mcebio	pluskal_mce_1D1_I11_id
DSMXVSGJIDFLKP-UHFFFAOYSA-N	DSMXVSGJIDFLKP	CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1	CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1	CCG-1423	['CCG-1423', '285986-88-1', 'CCG1423', 'CCG 1423', 'n-(2-(4-chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide', 'C18H13ClF6N2O3', 'N-((1-((4-chlorophenyl)amino)-1-oxopropan-2-yl)oxy)-3,5-bis(trifluoromethyl)benzamide', 'N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide', 'N-[2-(4-chloroanilino)-1-methyl-2-oxoethoxy]-3,5-bis(trifluoromethyl)benzamide', 'Benzamide, N-[2-[(4-chlorophenyl)amino]-1-methyl-2-oxoethoxy]-3,5-bis(trifluoromethyl)-', '2-({[3,5-bis(trifluoromethyl)phenyl]formamido}oxy)-N-(4-chlorophenyl)propanamide', 'N-[2-[(4-Chlorophenyl)amino]-1-methyl-2-oxoethoxy]-3,5-bis(trifluoromethyl)benzamide', 'N-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide', 'DSMXVSGJIDFLKP-UHFFFAOYSA-N', 'GTPL6761', 'CHEMBL4303616', 'SCHEMBL13663736', 'DTXSID10369392', 'EX-A539', 'BCP13571', 'HB3389', 'MFCD01566719', 'NSC742825', 's7719', 'AKOS024255850', 'CS-3689', 'NSC-742825', 'AC-35234', 'AS-16381', 'HY-13991', 'C3449', 'FT-0700277', 'A876686', 'J-017150', 'SR-01000640414-1', 'Q27075765', 'N-[1-[(4-chlorophenyl)amino]-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide', 'N-[2-[(4-Chlorophenyl)amino]-1-meth yl-2-oxoethoxy]-3,5-bis(trifluoromethyl)benzamide', 'N-[2-[4(4-chlorophenyl)amino]-1-methyl-2-oxoethoxy]-3,5-bis(trifluoromethyl)-benzamide', 'DA-42903', 'CCG-1423', 'CCG-1423', '285986-88-1']	454.051889	4.521460000000003	both	mcebio	pluskal_mce_1D1_I11_id
UKKRUIXIDCWALA-QFIPXVFZSA-N	UKKRUIXIDCWALA	COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(NC(=O)C(N)C(C)C)n3)cc2)cc(OC)c1OC	COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2)cc(OC)c1OC	Valecobulin	['Valecobulin', 'CKD-516 free base', '1188371-47-2', 'UNII-P48P97V001', 'P48P97V001', '(2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide', 'VALECOBULIN [INN]', 'SCHEMBL1044849', 'CHEMBL1270189', 'DTXSID20152252', 'AKOS040740513', 'AC-35663', 'HY-13598', 'MS-29910', 'CS-0007394', 'EN300-7434456', 'Q27286132', 'Z3064248112', '(2S)-2-amino-3-methyl-N-{4-[3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl}butanamide', 'BUTANAMIDE, 2-AMINO-3-METHYL-N-(4-(3-(1H-1,2,4-TRIAZOL-1-YL)-4-(3,4,5-TRIMETHOXYBENZOYL)PHENYL)-2-THIAZOLYL)-, (2S)-', 'CKD-516', 'Valecobulin', 'Valecobulin', '1188371-47-2']	536.184189	1.1221100000000008	both	mcebio	pluskal_mce_1D1_I11_id
DYIRSNMPIZZNBK-UHFFFAOYSA-N	DYIRSNMPIZZNBK	CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1	CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1	EED226	['EED226', '2083627-02-3', 'EED-226', 'N-(Furan-2-Ylmethyl)-8-(4-Methylsulfonylphenyl)-[1,2,4]triazolo[4,3-C]pyrimidin-5-Amine', 'N-(furan-2-ylmethyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine', 'N-(Furan-2-ylmethyl)-8-(4-(methylsulfonyl)phenyl)[1,2,4]-triazolo[4,3-c]pyrimidin-5-amine', 'EED 226 monohydrate', 'CHEMBL4065484', 'SCHEMBL20867769', 'BDBM225230', 'BCP19849', 'EX-A1724', 'NSC803408', 's8496', 'AKOS030632048', 'CCG-268284', 'CS-6391', 'NSC-803408', 'SB40406', 'AC-29879', 'AS-74203', 'BE165158', 'HY-101117', 'A901401', 'N-(Furan-2-ylmethyl)-8-(4-(methylsulfonyl)phenyl)[1,2,4]-triazolo[4,3-c]pyrimidin-5-amine;MAK683', 'N-[(furan-2-yl)methyl]-8-(4-methanesulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine', 'J3.609.221A', 'EED226', 'EED226', '2083627-02-3']	369.08956	1.26234	negative	mcebio	pluskal_mce_1D1_I11_id
HTJWLEGCECXGSQ-UHFFFAOYSA-N	HTJWLEGCECXGSQ	O=C(Nc1cc(C(=O)O)c(O)cc1)c1cc(NC(=O)c2ccco2)ccc1	O=C(Nc1cc(C(=O)O)c(O)cc1)c1cc(NC(=O)c2ccco2)ccc1	887686-02-4	['887686-02-4', 'OSS_128167', 'OSS-128167', '5-(3-(Furan-2-carboxamido)benzamido)-2-hydroxybenzoic acid', '5-{3-[(Furan-2-carbonyl)-amino]-benzoylamino}-2-hydroxy-benzoic acid', 'CHEMBL1588664', 'MLS001208603', 'SCHEMBL16179714', 'HMS2819N24', 'BCP28960', 'EX-A3569', '5-[[3-(furan-2-carbonylamino)benzoyl]amino]-2-hydroxybenzoic acid', 'BDBM50017342', 'OSS128167', 's8627', 'AKOS000644951', 'CCG-268237', 'OSS-128167(SIRT6-IN-1)', 'BS-17805', 'SMR000525099', 'HY-107454', 'CS-0028514', 'D80683', '5-[3-(furan-2-amido)benzamido]-2-hydroxybenzoic acid', 'F1905-7264', 'OSS 128167; OSS-128167; SIRT6-IN-1', 'Z2234189231', 'STK292625', '5-[({3-[(furan-2-ylcarbonyl)amino]phenyl}carbonyl)amino]-2-hydroxybenzoic acid', '887686-02-4', 'OSS_128167', '887686-02-4']	366.085186	1.8002399999999998	both	mcebio	pluskal_mce_1D1_I11_id
VQPBIJGXSXEOCU-UHFFFAOYSA-N	VQPBIJGXSXEOCU	COc1cc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2cc1	COc1cc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2cc1	1384424-80-9	['1384424-80-9', 'A 1070722', '1-(7-methoxyquinolin-4-yl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea', '1-(7-methoxyquinolin-4-yl)-3-(6-(trifluoromethyl)pyridin-2-yl)urea', 'VQPBIJGXSXEOCU-UHFFFAOYSA-N', 'Kinome_2278', 'Kinome_2324', 'A-1070722', 'CHEMBL1982660', 'SCHEMBL10008553', 'EX-A3458', 'AKOS024458158', 'NCGC00379125-02', 'AC-36397', 'BA166127', 'MS-25747', 'HY-107531', 'CS-0028815', 'E98977', 'J-007135', '1384424-80-9', 'A 1070722', '1384424-80-9']	362.09906	2.5944400000000005	both	mcebio	pluskal_mce_1D1_I12_id
HPZGUSZNXKOMCQ-SQYJNGITSA-N	HPZGUSZNXKOMCQ	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOC)C(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O	LEXITHROMYCIN	['LEXITHROMYCIN', 'Erythromycin A methoxime', '53066-26-5', 'Erythromycin 9-(O-methyloxime)', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one', 'Erythromycin, 9-(O-methyloxime)', '7QKO29734U', 'WY-48314', 'Lexithromycinum', 'Lexithromycina', 'Lexithromycine', 'Erythromycin methyloxime', 'Lexithromycin [USAN:INN]', 'Erthromycin a 9-(o-methyloxime)', 'Lexithromycine [INN-French]', 'Lexithromycinum [INN-Latin]', 'Lexithromycina [INN-Spanish]', 'UNII-7QKO29734U', '118244-59-0', 'LEXITHROMYCIN [INN]', 'Lexithromycin (USAN/INN)', 'LEXITHROMYCIN [USAN]', 'SCHEMBL193597', 'CHEMBL1774286', 'Erythromycin A, 9-O-methyl oxime', 'Erythromycin A 9-Oxime Methyl Ether', 'HY-105932', 'CS-0026970', 'D04725', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one', '11-[(2S,4S,3R,6R)-4-(Dimethylamino)-3-hydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl)oxy]-13-((2S,5S,6S,4R)-5-hydroxy-4-methoxy-4,6-dimethyl(2H-3,4,5,6-tetrahydropyran-2-yl)oxy)(4S,6S,13S,3R,5R,8R,10R,11R,12R,14R)-7-(azamethoxymethylene)-3-ethyl-4,5,10-trihydroxy-4,6,8,10,12,14-hexamethyl-2-oxacyclotetradecan-1-one', 'Wy 48314', '(9E)-Erythromycin 9-(O-methyl oxime)', 'Erythromycin A 9-methoxime; Wy 48314', 'LEXITHROMYCIN', 'Lexithromycin', '53066-26-5']	762.48779	2.2189000000000045	positive	mcebio	pluskal_mce_1D1_I12_id
LMNFZYAIQJKFFX-UHFFFAOYSA-N	LMNFZYAIQJKFFX	CN(C)c1nsc2c1C(=O)c1ccccc1C2=O	CN(C)c1nsc2c1C(=O)c1ccccc1C2=O	LOM612	['LOM612', '2173232-79-4', 'CHEMBL4205434', 'YLD23279', 'AKOS040744276', 'MS-23642', 'CID 134821683', 'HY-101035', 'CS-0020741', '3-(Dimethylamino)benzo[f][1,2]benzothiazole-4,9-dione', '3-(dimethylamino)-4H,9H-naphtho[2,3-d][1,2]thiazole-4,9-dione', 'LOM612', 'LOM612', '2173232-79-4']	258.046299	1.38505	missing	mcebio	pluskal_mce_1D1_I12_id
AHFLGPTXSIRAQK-UHFFFAOYSA-N	AHFLGPTXSIRAQK	CC(C)(C)c1ccccc1Oc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cccn1	CC(C)(C)c1ccccc1Oc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cccn1	BPTU	"['BPTU', '870544-59-5', '1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea', 'BMS-646786', '1-(2-(2-(tert-butyl)phenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea', 'CHEMBL2333770', 'BMS compound 16 [PMID:23368907]', ""Urea, N-[2-[2-(1,1-diMethylethyl)phenoxy]-3-pyridinyl]-N'-[4-(trifluoroMethoxy)phenyl]-"", 'GTPL5808', 'SCHEMBL3154648', 'AHFLGPTXSIRAQK-UHFFFAOYSA-N', 'BPTU; BMS-646786', 'BCP29138', 'EX-A2593', 'VJB54459', 'BDBM50429537', 'AKOS032962872', 'CS-8114', 'AC-36166', 'DS-20243', 'HY-13831', 'C76847', 'BMS-646786, >=98% (HPLC)', 'A935173', 'Q27075388', '1-(2-[2-(t-butyl)phenoxy]pyridin-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea', '1-{2-[2-(2-Methyl-2-propanyl)phenoxy]-3-pyridinyl}-3-[4-(trifluoromethoxy)phenyl]urea', ""N-[2-[2-(1,1-Dimethylethyl)phenoxy]-3-pyridinyl]-N'-[4-(trifluoromethoxy)phenyl]urea"", 'A16952', ""Urea,N-[2-[2-(1,1-diMethylethyl)phenoxy]-3-pyridinyl]-N'-[4-(trifluoroMethoxy)phenyl]-"", 'BPTU', 'BPTU', '870544-59-5']"	445.161326	4.510840000000003	both	mcebio	pluskal_mce_1D1_I12_id
HQSBCDPYXDGTCL-UHFFFAOYSA-N	HQSBCDPYXDGTCL	Cc1c(N)ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1	Cc1c(N)ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1	Vipadenant	['Vipadenant', '442908-10-3', 'BIIB014', 'CEB-4520', 'BIIB 014', 'BIIB-014', 'VER-ADO-49', 'V2006', 'VER-A00-11', 'VER-A00049', 'VER-11135', 'V-2006', '3-(4-amino-3-methylbenzyl)-7-(furan-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine', 'LDR3USH1NJ', 'CHEMBL447664', 'VER-A-00-11', 'VER-A-00049', 'BIIB-014; CEB-4520', '3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine', '3-(4-Amino-3-methylbenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5-amine', '3-[(4-amino-3-methylphenyl)methyl]-7-(2-furanyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-5-amine', '3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine', 'Vipadenant [INN]', 'UNII-LDR3USH1NJ', 'Vipadenant [USAN:INN]', '3-(4-amino-3-methylbenzyl)-7-(2-furyl)-3H-(1,2,3)triazolo(4,5-d)pyrimidine-5-amine', 'Vipadenant (USAN/INN)', 'VIPADENANT [USAN]', 'Vipadenant; BIIB-014', 'V 2006', 'VIPADENANT [WHO-DD]', 'GTPL5612', 'SCHEMBL2849027', 'DTXSID90196103', 'HQSBCDPYXDGTCL-UHFFFAOYSA-N', 'BCP15984', 'EX-A1029', 'BIIB014; CEB-4520', 'BDBM50254013', 'MFCD12024697', 'AKOS026750454', 'DB06625', 'SB19840', 'VR-2006', 'AC-35302', 'AS-35055', 'HY-10857', 'NS00072466', 'D09991', 'A872563', 'Q27089145', '3-[(4-amino-3-methylphenyl)methyl]-7-furan-2-yltriazolo[5,4-d]pyrimidin-5-amine', '3-((4-AMINO-3-METHYLPHENYL)METHYL)-7-(FURAN-2-YL)-3H-(1,2,3)TRIAZOLO(4,5-D)PYRIMIDIN-5-AMINE', '3H-1,2,3-TRIAZOLO(4,5-D)PYRIMIDIN-5-AMINE, 3-((4-AMINO-3-METHYLPHENYL)METHYL)-7-(2-FURANYL)-', '9XT', 'Vipadenant', 'Vipadenant', '442908-10-3']	321.133808	0.32334	missing	mcebio	pluskal_mce_1D1_I12_id
ZQUSFAUAYSEREK-UHFFFAOYSA-N	ZQUSFAUAYSEREK	COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1	COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1	193551-21-2	['193551-21-2', 'SB 239063', 'SB-239063', 'SB239063', 'Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-', 'trans-1-(4-hydroxycyclohexyl)-4-(4-fluorophenyl)-5-(2-methoxypyridimidin-4-yl)imidazole', 'HII3DC8CPI', 'MFCD03792786', 'CHEMBL97162', 'CHEMBL4166018', 'CHEBI:90681', '(1r,4r)-4-(4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl)cyclohexanol', '4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol', 'Trans-4-[4-(4-Fluorophenyl)-5-(2-Methoxypyrimidin-4-Yl)-1h-Imidazol-1-Yl]cyclohexanol', 'UNII-HII3DC8CPI', 'Kinome_3168', 'Tocris-1962', 'TRANS-1-(4-HYDROXYCYCLOHEXYL)-4-(4-FLUOROPHENYL)-5-(2-METHOXYPYRIMIDIN-4-YL) IMIDAZOLE', 'MLS006010690', 'SCHEMBL173595', 'SCHEMBL173596', 'CHEMBL256835', 'SCHEMBL4918359', 'SCHEMBL13933075', 'CHEBI:91347', 'DTXSID90274455', 'ZQUSFAUAYSEREK-WKILWMFISA-N', 'HMS3229P03', 'HMS3265G05', 'HMS3265G06', 'HMS3265H05', 'HMS3265H06', 'HMS3268O18', 'HMS3412P04', 'HMS3676P04', 'EX-A1259', 'BDBM50105742', 'BDBM50279528', 'NSC756653', 's7741', '4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexanol', 'AKOS024456880', 'AKOS030260367', 'CCG-268267', 'CS-0072', 'NSC-756653', 'SB19341', 'trans-4-[4-(4-Fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl]cyclohexanol', 'NCGC00025329-01', 'NCGC00025329-02', 'NCGC00381716-02', 'AC-35996', 'BS-16397', 'HY-11068', 'SMR004701671', 'SY246074', 'SB 293063', 'B5898', 'FT-0674526', 'SB 239063, >98% (HPLC)', 'SR-01000597519', 'J-012532', 'J-524980', 'SR-01000597519-1', 'BRD-K82091397-001-01-4', 'BRD-K98143437-001-01-7', 'Q27162643', 'Q27163223', 'SB 239063 - CAS 798558-40-4', '4-[4-(4-Fluoro-phenyl)-5-(2-methoxy-pyrimidin-4-yl)-imidazol-1-yl]-cyclohexanol', '4-[4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1-imidazolyl]-1-cyclohexanol', 'trans -1-(4-hydroxycyclohexyl)-4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazole', 'trans-1-(4-Hydroxycyclohexyl)-4-(4-fluorophenyl)-5-[(2-methoxy)primidin-4-yl]imidazole', 'trans-1-(4-Hydroxycyclohexyl)-4-(4-fluorophenyl)-5-[(2-methoxy)pyrimidin-4-yl]imidazole', 'trans-4-[4-(4-Fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1-imidazolyl]cyclohexanol', 'trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexan-1-ol', 'Rel-(1r,4r)-4-(4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl)cyclohexan-1-ol', 'SB0', 'DA-43383', 'SB-249547', '193551-21-2', 'SB 239063', '193551-21-2']	368.164854	2.4083500000000004	positive	mcebio	pluskal_mce_1D1_I12_id
GXDALQBWZGODGZ-UHFFFAOYSA-N	GXDALQBWZGODGZ	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	astemizole	['astemizole', '68844-77-9', 'Hismanal', 'Histaminos', 'Paralergin', 'Laridal', 'Retolen', 'Astemison', 'Histamen', 'Kelp', 'Astemizol', 'Astemizolum', '1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine', '1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole', 'Alermizol', 'R 42512', 'GNF-PF-2461', '1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole', '1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine', 'Astemisan', 'NSC-329963', 'NSC-759570', 'MLS000028667', 'CHEBI:2896', 'CHEMBL296419', 'DTXSID9020110', 'Hestazol', 'Histazol', 'Metodih', 'Wareezol', 'Novo-mastizol A', 'R 43,512', 'MFCD00153919', '1H-Benzimidazol-2-amine, 1-((4-fluorophenyl)methyl)-N-(1-(2-(4-methoxyphenyl)ethyl)-4-piperidinyl)-', 'Astemizol [German]', 'NCGC00016913-08', 'Metodik', 'SMR000058911', 'Waruzol', 'CAS-68844-77-9', '7HU6337315', '1-(4-Fluorobenzyl)-2-(1-[4-methoxyphenethyl]piperidin-4-yl)aminobenzimidazole', 'Benzimidazole, 1-(p-fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)-', 'Astemizol [INN-Spanish]', 'Astemizolum [INN-Latin]', 'R 43512', '1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-1,3-benzodiazol-2-amine', '1H-Benzimidazol-2-amine, 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-', 'DTXCID30110', '1-((4-Fluorophenyl)methyl)-N-(1-(2-(4-methoxyphenyl)ethyl)-4-piperidinyl)- 1H-benzimidazol-2-amine', 'Novo-nastizol a', '[3H]Astemizole', '1-(4-fluorobenzyl)-2-(1-(4-methoxyphenethyl)piperidin-4-yl)aminobenzimidazole', '1-(4-fluorobenzyl)-N-(1-(4-methoxyphenethyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-amine', '1-(p-Fluorobenzyl)-2-[[1-(p-methoxyphenethyl)-4-piperidyl]amino]benzimidazole', '1-[(4-fluorophenyl)methyl]-N-(1-{2-[4-(methyloxy)phenyl]ethyl}piperidin-4-yl)-1H-benzimidazol-2-amine', '1-[(4-Fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine', 'CCRIS 7595', 'HSDB 6799', 'SR-01000003168', 'HISMANAL (TN)', 'EINECS 272-441-9', 'BRN 4830190', 'Astemizole (JAN/USP/INN)', 'MJD-30', 'Astemizole,(S)', 'Prestwick_35', 'UNII-7HU6337315', 'XB7', 'NSC 329963', 'Astemizole [USAN:USP:INN:BAN:JAN]', 'Opera_ID_62', 'Spectrum_000448', 'ASTEMIZOLE [MI]', 'ASTEMIZOLE [INN]', 'ASTEMIZOLE [JAN]', 'Prestwick0_000136', 'Prestwick1_000136', 'Prestwick2_000136', 'Prestwick3_000136', 'Spectrum2_001732', 'Spectrum3_001072', 'Spectrum4_001223', 'Spectrum5_001239', 'ASTEMIZOLE [HSDB]', 'ASTEMIZOLE [USAN]', 'ASTEMIZOLE [VANDF]', 'UPCMLD-DP024', 'ASTEMIZOLE [MART.]', 'cid_2247', 'SCHEMBL4385', 'ASTEMIZOLE [WHO-DD]', 'REGID_for_CID_2247', 'BSPBio_000212', 'BSPBio_002684', 'KBioGR_001686', 'KBioSS_000928', '1H-Benzimidazol-2-amine, 1-((4-fluorophenyl)methyl)-N-(1-(2-(4-methoxyphenyl)eth l)-4-piperidinyl)-', 'Astemizole, [O-Methyl-3H]', 'MLS001148073', 'DivK1c_000039', 'SPECTRUM2300094', 'SPBio_001804', 'SPBio_002151', 'BPBio1_000234', 'GTPL2603', 'Astemizole, >=98% (HPLC)', 'UPCMLD-DP024:001', 'BDBM24226', 'HMS500B21', 'KBio1_000039', 'KBio2_000928', 'KBio2_003496', 'KBio2_006064', 'KBio3_001904', 'ASTEMIZOLE [USP IMPURITY]', 'NINDS_000039', 'HMS1568K14', 'HMS1922L12', 'HMS2090F14', 'HMS2093L18', 'HMS2095K14', 'HMS2234M17', 'HMS3373B08', 'HMS3413N12', 'HMS3677N12', 'HMS3712K14', 'Pharmakon1600-02300094', 'BCP16088', 'EX-A3350', 'Tox21_110680', 'Tox21_200095', 'CCG-39453', 'NSC329963', 'NSC759570', 'AKOS005064371', 'Tox21_110680_1', 'DB00637', 'KS-5171', 'NSC 759570', '1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine', '1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine', 'IDI1_000039', 'QTL1_000010', 'NCGC00016913-01', 'NCGC00016913-02', 'NCGC00016913-03', 'NCGC00016913-04', 'NCGC00016913-05', 'NCGC00016913-06', 'NCGC00016913-07', 'NCGC00016913-09', 'NCGC00016913-10', 'NCGC00016913-11', 'NCGC00016913-12', 'NCGC00016913-14', 'NCGC00018288-01', 'NCGC00022520-03', 'NCGC00022520-04', 'NCGC00022520-05', 'NCGC00022520-06', 'NCGC00022520-07', 'NCGC00257649-01', 'AC-36371', 'HY-12532', 'SBI-0051891.P002', 'AB00052413', 'CS-0011989', 'FT-0622497', 'FT-0662309', 'NS00008521', 'C06832', 'D00234', 'AB00052413-18', 'AB00052413_19', 'EN300-26506436', 'L001015', 'Q423437', 'SR-01000003168-2', 'SR-01000003168-4', 'W-104654', 'BRD-K37249724-001-05-9', 'BRD-K37249724-001-16-6', 'Astemizole, United States Pharmacopeia (USP) Reference Standard', '1-(4-Fluorobenzyl)-N-(1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl)-1H-benzimidazol-2-amine #', '1-(4-fluorophenylmethyl)-N-{1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}-1H-benzimidazol-2-amine', 'Hismanal;1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine', 'Astemizole-[d3]', 'STL301859', 'A13899', 'astemizole', 'Astemizole', '68844-77-9']	458.24819	3.970440000000002	both	mcebio	pluskal_mce_1D1_I12_id
LPAUOXUZGSBGDU-ULCCENQXSA-N	LPAUOXUZGSBGDU	CCCN=C1SC(=Cc2cc(Cl)c(OCC(O)CO)cc2)C(=O)N1c1ccccc1C	CCCN=C1S/C(=C\c2cc(Cl)c(OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1C	Ponesimod	['Ponesimod', '854107-55-4', 'ACT-128800', 'Ponvory', '5G7AKV2MKP', 'CHEMBL1096146', 'ACT128800', '(Z)-5-((Z)-3-chloro-4-((R)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one', '(2Z,5Z)-5-(3-Chloro-4-((2R)-2,3-dihydroxypropoxy)phenylmethylidene)-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one', '(5Z)-5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one', 'UNII-5G7AKV2MKP', 'Ponesimod [INN]', '4-Thiazolidinone, 5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylene]-3-(2-methylphenyl)-2-(propylimino)-, (2Z,5Z)-', 'Ponesimod [USAN:INN]', '4-THIAZOLIDINONE, 5-((3-CHLORO-4-((2R)-2,3-DIHYDROXYPROPOXY)PHENYL)METHYLENE)-3-(2-METHYLPHENYL)-2-(PROPYLIMINO)-, (2Z,5Z)-', 'ACT 128800', 'Ponesimod (USAN/INN)', 'PONESIMOD [USAN]', 'PONESIMOD [WHO-DD]', 'Ponesimod,ACT-128800', 'GTPL9320', 'Ponesimod (ACT-128800)', 'PONESIMOD [ORANGE BOOK]', 'SCHEMBL15477934', 'SCHEMBL15477937', 'DTXSID50234631', 'AMY23424', 'ENB-0040', 'EX-A1417', 'BDBM50316768', 'MFCD18207776', 's8241', 'AKOS022180266', 'AT27979', 'CCG-269345', 'Compound 8bo [PMID:20446681]', 'DB12016', '(2Z,5Z)-5-(3-Chloro-4-((R)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one', 'AC-30921', 'AS-35140', 'BP175283', 'HY-10569', 'NS00072082', 'D11215', '(2Z,5Z)-5-(3-CHLORO-4-((2R)-2,3-DIHYDROXYPROPOXY)BENZYLIDENE)-3-(2-METHYLPHENYL)-2-(PROPYLIMINO)-1,3-THIAZOLIDIN-4-ONE', '(Z,Z)-5-[3-Chloro-4-((2S)-2,3-dihydroxy-propoxy)-benzylidene]-2-propylimino-3-otolyl-thiazolidin-4-one', '5-(3-CHLORO-4-(((2R)-2,3-DIHYDROXYPROPYL)OXY)BENZ-(Z)-YLIDENE)-2-((Z)-PROPYLIMINO)-3-(O-TOLYL)THIAZOLIDIN-4-ONE', '5-(3-chloro-4-(2,3-dihydroxy-propoxy)benzylidene)-2-propylimino-3-o-tolyl-thiazolidin-4-one', '4-Thiazolidinone,5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylene]-3-(2-methylphenyl)-2-(propylimino)-,(2Z,5Z)-', 'Ponesimod', 'Ponesimod', '854107-55-4']	460.122356	3.3148800000000023	both	mcebio	pluskal_mce_1D1_I12_id
LNFBAYSBVQBKFR-UHFFFAOYSA-N	LNFBAYSBVQBKFR	Cc1c(C(=O)N2CCOc3c(cc(-c4cnc(N)cc4)cc3)C2)ccc(S(C)(=O)=O)c1F	Cc1c(C(=O)N2CCOc3c(cc(-c4cnc(N)cc4)cc3)C2)ccc(S(C)(=O)=O)c1F	XL388	['XL388', '1251156-08-7', 'XL-388', '(7-(6-aminopyridin-3-yl)-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)(3-fluoro-2-methyl-4-(methylsulfonyl)phenyl)methanone', 'XL 388', 'B7I5G3Z7XR', 'CHEMBL2333365', '[7-(6-aminopyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone', '(7-(6-Amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)(3-fluoro-2-methyl-4-(methylsulfonyl)phenyl)methanone', '(7-(6-Aminopyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone', '[7-(6-Amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)phenyl]-methanone', 'Methanone, (7-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)(3-fluoro-2-methyl-4-(methylsulfonyl)phenyl)-', 'C23H22FN3O4S', 'UNII-B7I5G3Z7XR', 'GTPL7973', 'SCHEMBL3761352', 'LNFBAYSBVQBKFR-UHFFFAOYSA-N', 'DTXSID901336669', 'BCP07897', 'EX-A1571', 'BDBM50429867', 's7035', 'AKOS024458404', 'CCG-269288', 'CS-1535', 'SB16471', 'NCGC00351483-07', 'NCGC00351483-09', 'AC-31526', 'AS-16320', 'HY-13806', 'FT-0738721', 'C71989', 'A890275', 'J-005199', 'Q27089249', '[7-(6-Aminopyridin-3-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)phenyl]methanone', '5-[4-(3-FLUORO-4-METHANESULFONYL-2-METHYLBENZOYL)-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]PYRIDIN-2-AMINE', 'DA-46704', 'A12395', 'XL388', 'XL388', '1251156-08-7']	455.131505	1.7214399999999996	positive	mcebio	pluskal_mce_1D1_I12_id
VJGFOYBQOIPQFY-XMMPIXPASA-N	VJGFOYBQOIPQFY	Cc1nc2c(cc1)c(NCC(O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2	Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2	Mapracorat	['Mapracorat', '887375-26-0', 'ZK-245186', 'BOL-303242X', 'BOL-303242-X', 'Mapracorat [USAN]', 'ZK 245186', 'ZK245186', '145V79YBVP', 'Mapracorat (USAN)', '(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol', 'ZK-245186;BOL-303242X', '(2R)-1,1,1-Trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(((2- methylquinolin-5-yl)amino)methyl)pentan-2-ol', 'Mapracorat [USAN:INN]', 'UNII-145V79YBVP', 'MAPRACORAT [INN]', 'GTPL9654', 'SCHEMBL1877067', 'CHEMBL2103876', 'CHEBI:177650', 'VJGFOYBQOIPQFY-XMMPIXPASA-N', 'DTXSID401029572', 'EX-A1913', 'AKOS040740648', 'DB12041', 'SB17318', 'AC-36244', 'HY-14864', 'MS-28500', 'CS-0003603', 'NS00072171', 'D10136', 'A903605', 'Q6754194', '(2R)-1,1,1-triluoro-4-(5-luoro-2,3-dihydro-1-benzouran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol', '(R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-yl)-4-methyl-2-(((2-methylquinolin-5-yl)amino)methyl)pentan-2-ol', '7-BENZOFURANPROPANOL, 5-FLUORO-2,3-DIHYDRO-GAMMA,GAMMA-DIMETHYL-ALPHA-(((2-METHYL-5- QUINOLINYL)AMINO)METHYL)-ALPHA-(TRIFLUOROMETHYL)-,(ALPHAR)-', '7-Benzofuranpropanol, 5-fluoro-2,3-dihydro-gamma,gamma-dimethyl-alpha-(((2-methyl-5-quinolinyl)amino)methyl)-alpha-(trifluoromethyl)-, (alphaR)-', 'ZK-245186; BOL-303242X', 'Mapracorat', 'Mapracorat', '887375-26-0']	462.193041	4.254850000000003	both	mcebio	pluskal_mce_1D1_I12_id
KKVYYGGCHJGEFJ-UHFFFAOYSA-N	KKVYYGGCHJGEFJ	Cc1c(Nc2c(-c3c4[nH]cnc4ncn3)cccn2)c2c(cc1)c(Nc1ccc(Cl)cc1)ncc2	Cc1c(Nc2c(-c3c4[nH]cnc4ncn3)cccn2)c2c(cc1)c(Nc1ccc(Cl)cc1)ncc2	B-Raf inhibitor 1	['B-Raf inhibitor 1', '1093100-40-3', 'Raf inhibitor 1', '1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine', 'CHEMBL1197798', 'N~1~-(4-Chlorophenyl)-6-Methyl-N~5~-[3-(7h-Purin-6-Yl)pyridin-2-Yl]isoquinoline-1,5-Diamine', 'N1-(4-Chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-1,5-isoquinolinediamine', 'N5-(3-(7H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine', 'N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine', 'L1E', '3idp', 'B-raf', 'B-Raf inhibitor1', 'SCHEMBL15215289', 'SCHEMBL18155155', 'BDBM35327', 'EX-A485', 'MDK0403', 'pyridylpurine aminoisoquinoline, 1', 'ABM-0403', 'BCP09276', 'BDBM50165861', 'AKOS026674009', 'AKOS032960273', 'N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine', 'NCGC00378697-03', 'AC-30299', 'AS-56843', 'HY-14177', 'J-690027', 'Q27462208', 'N1-(4-chlorophenyl)-6-methyl-N5-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine', 'MFCD22571725', 'J3.552.293J', 'A14122', 'N-(4-Chlorophenyl)-5-[[3-(9H-purine-6-yl)-2-pyridyl]amino]-6-methylisoquinoline-1-amine', '1,5-IsoquinolinediaMine, N1-(4-chlorophenyl)-6-Methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-', 'B-Raf inhibitor 1', 'Raf inhibitor 1', '1093100-40-3']	478.14212	3.598110000000002	both	mcebio	pluskal_mce_1D1_I13_id
JGCMEBMXRHSZKX-UHFFFAOYSA-N	JGCMEBMXRHSZKX	CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1	CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1	Macitentan	"['Macitentan', '441798-33-0', 'Opsumit', 'ACT-064992', 'Actelion-1', 'ACT 064992', 'ACT064992', 'macitentanum', 'UNII-Z9K9Y9WMVL', 'Z9K9Y9WMVL', ""N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide"", 'CHEBI:76607', ""N-(5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-N'-propylsulfamide"", 'DTXSID50196063', '5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine', 'Macitentan (Actelion-1,ACT-064992)', ""N-(5-(4-Bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)-N'-propylsulfamide"", ""n-(5-(4-bromophenyl)-6-(2-(5-bromopyrimidin-2-yloxy)ethoxy)pyrimidin-4-yl)-n'-propylaminosulfonamide"", '{[5-(4-BROMOPHENYL)-6-{2-[(5-BROMOPYRIMIDIN-2-YL)OXY]ETHOXY}PYRIMIDIN-4-YL]SULFAMOYL}(PROPYL)AMINE', 'Macitentan [INN]', ""N-(5-(4-BROMOPHENYL)-6-(2-((5-BROMOPYRIMIDIN-2-YL)OXI)ETHOXY)PYRIMIDIN-4-YL)-N'-PROPYLSULFURIC DIAMIDE"", ""N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'- propylsulfamide"", ""SULFAMIDE, N-(5-(4-BROMOPHENYL)-6-(2-((5-BROMO-2-PYRIMIDINYL)OXY)ETHOXY)-4-PYRIMIDINYL)-N'-PROPYL-"", 'Macitentan [USAN:INN]', ""Sulfamide, N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propyl-"", 'Macitentan- Bio-X', 'Opsumit (TN)', 'MACITENTAN [MI]', 'MACITENTAN [JAN]', 'Macitentan (JAN/USAN)', 'MACITENTAN [USAN]', 'MACITENTAN [VANDF]', 'MACITENTAN [WHO-DD]', 'MLS006011174', 'GTPL7352', 'SCHEMBL1445625', 'CHEMBL2103873', 'MACITENTAN [ORANGE BOOK]', 'C02KX04', 'DTXCID60118554', 'EX-A544', 'JGCMEBMXRHSZKX-UHFFFAOYSA-N', 'HMS3653N06', 'HMS3747E09', 'cas:441798-33-0;Macitentan', 'BCP05309', 'BDBM50395626', 'MFCD17167076', 's8051', 'AKOS024463406', 'AM81244', 'CCG-270155', 'CS-0686', 'DB08932', 'SB14841', 'NCGC00346456-01', 'NCGC00346456-05', 'AC-30102', 'AS-74590', 'BM162771', 'HY-14184', 'SMR004702943', 'FT-0696675', 'NS00072551', 'SW219473-1', 'ACT 064992; ACT-064992', 'D10135', 'EN300-7404089', 'Q6724151', ""N-(5-(4-Bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)-N'-propylsulfuric  diamide"", ""N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)-oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide"", ""N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'-propylsulfuric diamide"", ""Sulfamide, N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propyl-; N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide; ACT 064992; Macitentan; Opsumit; Propylsulfamic acid N-[5-(4-bromophenyl)-6-[2-[(5-bromopyrimidin-2-yl)oxy]ethoxy]pyrimidin-4-yl]amide"", '(non-labelled)Macitentan-d7', 'DB-070519', ""n-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-n'-propyl-sulfamide"", 'Macitentan', 'Macitentan', '441798-33-0']"	585.963348	1.88725	both	mcebio	pluskal_mce_1D1_I13_id
RNICWTYEMLCCAS-MOSHPQCFSA-N	RNICWTYEMLCCAS	Cc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3cc(O)c(C(=O)O)cc3)C2=O)cc1	Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cc(O)c(C(=O)O)cc3)C2=O)cc1	F1063-0967	['F1063-0967', '613225-56-2', '(Z)-2-Hydroxy-4-{6-[5-(4-methyl-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-hexanoylamino}-benzoic acid', '2-Hydroxy-4-(6-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)hexanamido)benzoic acid', '(Z)-2-hydroxy-4-(6-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)hexanamido)benzoic acid', 'BCP29426', 'AKOS002175924', 'BS-17296', 'HY-101510', 'CS-0021613', 'F1063-0967?', '2-hydroxy-4-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid', 'A17090', 'F1063-0967', 'F1063-0967', '613225-56-2']	484.112664	3.791970000000002	both	mcebio	pluskal_mce_1D1_I13_id
BTFHLQRNAMSNLC-UHFFFAOYSA-N	BTFHLQRNAMSNLC	C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1	C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1	Clorgiline	['Clorgiline', 'CLORGYLINE', '17780-72-2', 'Chlorgyline', 'Clorgilinum', 'Clorgilina', 'M and B 9302', 'Clorgiline [INN]', 'M & B 9302', 'n-methyl-n-propargyl-3-(2,4-dichlorophenoxy)propylamine', 'N-(3-(2,4-Dichlorophenoxy)propyl)-N-methyl-2-propynylamine', 'M&B 9302', 'Clorgiline (INN)', 'LYJ16FZU9Q', 'N-(3-(2,4-dichlorophenoxy)propyl)-N-methylprop-2-yn-1-amine', 'CHEMBL8706', 'CHEBI:3763', 'N-[3-(2,4-dichlorophenoxy)propyl]-N-methylprop-2-yn-1-amine', '2-Propyn-1-amine, N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl-', '2-Propynylamine, N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl-', 'Clorgilinum [INN-Latin]', 'Clorgilina [INN-Spanish]', '2-Propyn-1-amine, N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl- (9CI)', 'UNII-LYJ16FZU9Q', 'CAS-17780-75-5', 'BRN 1976758', '2-Propyn-1-amine, N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-, hydrochloride', '3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine', 'Clorgiline [INN:BAN]', 'Prestwick0_000344', 'Prestwick1_000344', 'Prestwick2_000344', 'Prestwick3_000344', 'Lopac-M-3778', 'Lopac0_000746', 'SCHEMBL61914', 'BSPBio_000407', 'US8633208, Clorgyline', 'SPBio_002328', 'BPBio1_000449', 'GTPL6636', 'DTXSID3048445', 'BDBM15581', 'BTFHLQRNAMSNLC-UHFFFAOYSA-N', 'CCG-204831', 'DB04017', 'SDCCGSBI-0050724.P003', 'NCGC00015669-01', 'NCGC00015669-02', 'NCGC00015669-03', 'NCGC00015669-04', 'NCGC00015669-11', 'NCGC00162235-01', 'M&B-9302', 'SBI-0050724.P002', 'NS00071662', 'A20772', 'D03248', 'L001342', 'Q2889652', 'BRD-K73251053-003-03-2', 'BRD-K73251053-003-13-1', '[3-(2,4-Dichloro-phenoxy)-propyl]-methyl-prop-2-ynyl-amine', '[3-(2,4-dichlorophenoxy)propyl](methyl)prop-2-yn-1-ylamine', 'N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-prop-2-yn-1-amine', '3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynyl-propan-1-amine', 'N-[(2,6-DICHLORO-4-METHYL-3-PYRIDYL)CARBONYL]-N-(3,4-DICHLOROPHENYL)UREA', 'CLG', '17780-75-5', 'Clorgyline hydrochloride', 'CLORGILINE HYDROCHLORIDE', 'Clorgyline HCl', 'N-Methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine hydrochloride', 'MLS000028750', 'DTXSID3045778', 'N-(3-(2,4-dichlorophenoxy)propyl)-N-methylprop-2-yn-1-amine hydrochloride', 'NSC-759306', 'NCGC00094088-01', 'SMR000058474', 'H38V165133', '3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride', 'N-(3-(2,4-Dichlorophenoxy)propyl)-N-methyl-2-propynylamine hydrochloride', 'DTXCID1025778', '2-Propyn-1-amine, N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl-, hydrochloride', '2-Propyn-1-amine, N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-, hydrochloride (1:1)', 'Prestwick_762', 'SR-01000075629', 'EINECS 241-760-5', 'UNII-H38V165133', '2-PROPYN-1-AMINE, N-(3-(2,4-DICHLOROPHENOXY)PROPYL)-N-METHYL-, HYDROCHLORIDE (1:1)', 'MFCD00052012', 'Opera_ID_713', 'Clorgiline (hydrochloride)', 'CLORGILINEHYDROCHLORIDE', 'MLS001076555', 'MLS002222259', 'SCHEMBL467295', 'CHEMBL539507', 'HMS1569E09', 'HMS3750K21', 'Pharmakon1600-01506065', 'Tox21_111243', 'Tox21_500746', 'HY-14197A', 'N-Methyl-N-propargyl-3-(2,4-dichlorophenoxy)-propylamine hydrochloride', 'NSC759306', 'AKOS027257188', 'Propylamine, 3-(2,4-dichlorophenoxy)-N-methyl-N-propargyl-, hydrochloride', 'Tox21_111243_1', 'CCG-213696', 'CS-4553', 'LP00746', 'NSC 759306', 'NCGC00015669-07', 'NCGC00094088-02', 'NCGC00180962-01', 'NCGC00261431-01', 'BS-15607', 'EU-0100746', 'SW196902-3', 'M 3778', 'N13180', 'J-011321', 'SR-01000075629-1', 'SR-01000075629-5', 'SR-01000075629-6', 'Q27279591', 'N-Methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine HCl', '2-Propynylamine, N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl-, hydrochloride', 'N-Methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine hydrochloride, >=97% (GC)', 'Clorgiline', 'Clorgyline hydrochloride', '17780-75-5']	271.053069	2.8648900000000017	positive	mcebio	pluskal_mce_1D1_I13_id
OKGPFTLYBPQBIX-CQSZACIVSA-N	OKGPFTLYBPQBIX	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c[nH]c2ncc1	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1	BMS-378806	['BMS-378806', '357263-13-9', 'BMS-806', 'Bms 806', 'BMS 378806', 'BMS-806 (BMS 378806)', 'SINOVA SL-02580', 'IMN5E6PLUK', 'BMS378806', 'BMS-377806', 'CHEMBL337301', 'BMS806', '(R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione', '4-benzoyl-1-((4-methoxy-1H- pyrrolo(2,3-b)pyridin-3-yl)oxoacetyl)-2- (R)-methylpiperazine', '1-[(2r)-4-(Benzenecarbonyl)-2-Methylpiperazin-1-Yl]-2-(4-Methoxy-1h-Pyrrolo[2,3-B]pyridin-3-Yl)ethane-1,2-Dione', 'UNII-IMN5E6PLUK', 'BMX 806', '1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione', '83G', 'Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-, (2R)-', 'Piperazine, 4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dioxoethyl]-2-methyl-, (2R)-', '1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione', 'SCHEMBL1288198', 'EX-A2556', 'BDBM50133282', 's2632', 'AKOS015966753', 'BCP9000438', 'CCG-268720', 'CS-0525', 'AC-36135', 'AS-77845', 'BMS-378806; BMS-806', 'HY-14134', 'BCP0726000252', '(-)-BMS-378806', 'BMS-378806 & PRO 140', 'NS00124084', 'SW219865-1', 'F84307', 'Q27280796', '4-benzoyl-1-[(4-methoxy-1h-pyrrolo[2,3-b]pyridin-3-yl)oxoacetyl]-2-(r)-methylpiperazine', '4-Benzoyl-1-[(4-methoxy-1Hpyrrolo[2,3-b]pyridin-3-yl)oxoacetyl]-2-(R)-methylpiperazine', '1,2-ETHANEDIONE, 1-((2R)-4-BENZOYL-2-METHYL-1-PIPERAZINYL)-2-(4-METHOXY-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)-', '1-((R)-4-Benzoyl-2-methyl-piperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione', 'PIPERAZINE, 4-BENZOYL-1-((4-METHOXY-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)OXOACETYL)-2-METHYL-, (2R)-', 'Piperazine, 4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dioxoethyl]-2-methyl-, (2R)- & PRO 140 (Anti-CCR5 monoclonal antibody)', 'BMS-378806', 'BMS-378806', '357263-13-9']	406.164105	1.1270499999999992	both	mcebio	pluskal_mce_1D1_I13_id
XEOSTBFUCNZKGS-UHFFFAOYSA-N	XEOSTBFUCNZKGS	CN(C)c1c(CC(=O)O)c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1	CN(C)c1c(CC(=O)O)c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1	BI-671800	['BI-671800', '1093108-50-9', 'BI 671800', '5-Pyrimidineacetic acid, 4,6-bis(dimethylamino)-2-((4-((4-(trifluoromethyl)benzoyl)amino)phenyl)methyl)-', 'AP-761', 'BI671800', 'CHEMBL551813', '721F767LHB', '2-(4,6-bis(dimethylamino)-2-(4-(4-(trifluoromethyl)benzamido)benzyl)pyrimidin-5-yl)acetic acid', '2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid', 'Actimis', 'UNII-721F767LHB', '5-Pyrimidineacetic acid, 4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-', 'SCHEMBL525024', 'AMY16536', 'BCP30656', 'BDBM50296978', 'AKOS040741332', 'DB12524', 'NCGC00345797-01', 'NCGC00345797-02', 'AC-30903', 'MS-29308', 'HY-114141', 'CS-0070031', 'NS00070339', 'F82291', 'Q27266004', 'AP-761;AP761; AP 761;BI 671800; BI671800', '[4,6-bis(dimethylamino)-2-(4-{[4-(trifluoromethyl)benzoyl]amino}benzyl)pyrimidin-5-yl]acetic acid', '[4,6-bis-dimethylamino-2-[4-(4-trifluoromethyl-benzoyl-amino)benzyl]pyrimidin-5-yl]acetic acid', 'BI-671800', 'BI-671800', '1093108-50-9']	501.198774	2.682220000000002	both	mcebio	pluskal_mce_1D1_I13_id
UMJUNUMSJDTYTM-UHFFFAOYSA-N	UMJUNUMSJDTYTM	N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate	['2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate', 'carbamimidothioic acid 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester', '182004-64-4', 'NCGC00025073-01', 'Tocris-1244', 'SCHEMBL4050921', 'CHEMBL1433489', 'CHEBI:92316', 'BCPP000196', 'HSCI1_000220', 'BCP9000808', 'NCGC00025073-09', '2-[2-[4-(4-nitrobenzyloxy)phenyl]ethyl]isothiourea', 'BRD-K17743697-066-01-0', 'BRD-K17743697-066-02-8', 'Q27164066', 'Carbamimidothioic acid, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester', '2-[4-(4-Nitrobenzyloxy)phenethyl]isothiourea', '182004-65-5', 'KB-R7943 (mesylate)', 'KB-R7943 mesylate', 'KB-R7943', '2-[2-[4-(4-NITROBENZYLOXY)PHENYL]ETHYL]ISOTHIOUREA MESYLATE', '4-((4-Nitrobenzyl)oxy)phenethyl carbamimidothioate methanesulfonate', 'KB-R 7943', '4-((4-Nitrobenzyl)oxy)phenethyl carbamimidothioatemethanesulfonate', 'S-[4-[(4-Nitrobenzyl)oxy]phenethyl]isothiourea Methanesulfonate', 'Carbamimidothioic acid, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, methanesulfonate (1:1)', '2-(2-(4-(4-nitrobenzyloxy)phenyl)ethyl)isothiourea mesylate', '4-[(4-Nitrobenzyl)oxy]phenethyl Carbamimidothioate Methanesulfonate', 'HMS3267H09', 'KB-R7943mesylate', 'KB-R7943  mesylate', 'SCHEMBL742683', 'GTPL4232', 'DTXSID50431360', 'C17H21N3O6S2', 'C16H17N3O3S.CH3SO3H', 'HMS3412A22', 'HMS3676A22', 'BCP02707', '2-(2-(4-(4-nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate', 'HB1133', 'MFCD00952138', 's4643', 'AKOS015940233', 'CCG-222451', 'CS-0848', 'AC-27751', 'AS-74589', 'HY-15415', 'DB-044449', 'KB-R7943, >=98% (HPLC), powder', 'FT-0643751', 'N0966', 'A12170', 'SR-01000597914', 'J-011650', 'SR-01000597914-1', 'KB-R7943 - CAS 182004-65-5', 'Z2859091995', '2-[2-[4-(4-Nitrobenzyloxy)phenyl]ethyl]isothioureamesylate', '4-(4-nitrobenzyloxy)phenethyl carbamimidothioate methanesulfonate', '[(2-{4-[(4-nitrophenyl)methoxy]phenyl}ethyl)sulfanyl]methanimidamide; methanesulfonic acid', 'Carbamimidothioic Acid 4-[(4-Nitrobenzyl)oxy]phenethyl Ester Methanesulfonate', 'methanesulfonic acid; 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethylsulfanylmethanimidamide', 'methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate', '2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate', 'KB-R7943 (mesylate)', '182004-65-5']	331.099062	2.390530000000001	positive	mcebio	pluskal_mce_1D1_I13_id
FEJVSJIALLTFRP-LJQANCHMSA-N	FEJVSJIALLTFRP	COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1	COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1	Darusentan	['Darusentan', '171714-84-4', 'LU-135252', 'Darusentan [INN]', 'HMR-4005', 'CHEMBL23261', '33JD57L6RW', 'DTXSID1057664', '(+)-(S)-2-((4,6-Dimethoxy-2-pyrimidinyl)oxy)-3-methoxy-3,3-diphenylpropionic acid', 'LU135252', 'Lu 135252', '(2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-di(phenyl)propanoic acid', '(S)-2-((4,6-Dimethoxy-2-pyrimidinyl)oxy)-3-methoxy-3,3-diphenylpropionic acid', '(S)-2-((4,6-Dimethoxypyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid', 'UNII-33JD57L6RW', 'S-Darusentan', 'DARUSENTAN [MI]', 'LU 127043', 'Benzenepropanoic acid, alpha-((4,6-dimethoxy-2-pyrimidinyl)oxy)-beta-methoxy-beta-phenyl-, (S)-', 'DARUSENTAN [WHO-DD]', 'SCHEMBL795084', 'GTPL3508', 'DTXCID2031453', 'BCP13024', 'WGA71484', 'Tox21_113760', 'BDBM50108202', '2-(4,6-dimethoxypyrimidin-2-yloxy)-3-methoxy-3,3-diphenylpropionic acid', 'AKOS015994552', 'DB04883', 'EE-0200', '(2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid', 'NCGC00253632-01', 'Benzenepropanoic acid, alpha-((4,6-dimethoxy-2-pyrimidinyl)oxy)-beta-methoxy-beta-phenyl-, (alphaS)-', 'HY-15404', 'CAS-171714-84-4', 'CS-0006252', 'NS00069340', 'N16986', 'A855219', 'Q5225810', '(S)-2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-methoxy-3,3-diphenyl-propionic acid', 'BENZENEPROPANOIC ACID, .ALPHA.-((4,6-DIMETHOXY-2-PYRIMIDINYL)OXY)-.BETA.-METHOXY-.BETA.-PHENYL-, (S)-', '(2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid.', 'Darusentan', 'Darusentan', '171714-84-4']	410.147786	1.4193500000000006	both	mcebio	pluskal_mce_1D1_I13_id
WHSIXKUPQCKWBY-IOSLPCCCSA-N	WHSIXKUPQCKWBY	Nc1c2c(I)cn(C3OC(CO)C(O)C3O)c2ncn1	Nc1c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1	5-Iodotubercidin	"['5-Iodotubercidin', '24386-93-4', '5-iodotubericidin', '7-Deaza-7-iodoadenosine', '(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL', 'NSC 113939', '7-iodo-7-deazaadenosine', '7-iodotubercidin', 'CHEMBL99203', 'CHEBI:40167', '(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '5-iodo-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '5-iodo-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', ""5'-iodotubericidin"", '5ID', '5-ITu', 'C11H13IN4O4', '2zoq', '5-Iodotubercidine', 'SCHEMBL319225', 'DTXSID40865150', 'WHSIXKUPQCKWBY-IOSLPCCCSA-N', '5-Iodotubericidin, >=90%, solid', '7H-Pyrrolo[2,3-d]pyrimidin-4-amine,5-iodo-7-b-D-ribofuranosyl-', '7H-Pyrrolo(2,3-d)pyrimidin-4-amine, 5-iodo-7-beta-D-ribofuranosyl-', 'BDBM50375654', 'MFCD00055131', 'NSC 113939, 5-ITu', 'AKOS024456757', 'CS-0897', 'DB04604', 'AC-27391', 'AS-71537', 'HY-15424', 'NS00069958', 'C74253', 'A848734', 'Q27095342', '4-amino-5-iodo-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine', '5-Iodo-7-?-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '5-Iodo-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4- amine', '7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-iodo-7-b-D-ribofuranosyl-', '4-amino-5-iodo-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine', '2-(4-Amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', '(2r,3r,4s,5r)-2-(4-amino-5-iodo-7h-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-5-(hydroxymethyl)furan-3,4-diol', '(2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5R)-2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol', 'NSC 113939; 5-ITu', '5-Iodotubercidin', '5-Iodotubercidin', '24386-93-4']"	391.998153	-1.5794300000000003	both	mcebio	pluskal_mce_1D1_I13_id
YDZYKNJZCVIKPP-VWLOTQADSA-N	YDZYKNJZCVIKPP	CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1	CNc1cc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1	Sograzepide	"['Sograzepide', 'netazepide', '155488-25-8', 'YF-476', 'Netazepide [INN]', 'YF476', 'YF 476', 'Sograzepide [INN]', 'UNII-HOU4I0G29C', 'HOU4I0G29C', 'CHEMBL324547', '1-((3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1h-1,4-benzodiazepin-3-yl)-3-(3-(methylamino)phenyl)urea', '(R)-1-(1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(3-(methylamino)phenyl)urea', '1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea', ""N-(1-(tert-butylcarbonylmethyl)-2,3-dihydro-2-oxo-5-(2-pyridyl)-1H-1,4-benzodiazepin-3-yl)-N'-(3-(methylamino)phenyl)urea"", ""N-[(3R)-1-(3,3-DIMETHYL-2-OXOBUTYL)-2,3-DIHYDRO-2-OXO-5-(2-PYRIDINYL)-1H-1,4-BENZODIAZEPIN-3-YL]-N'-[3-(METHYLAMINO)PHENYL]UREA"", 'GTPL887', 'SCHEMBL1387611', 'DTXSID00165906', 'YDZYKNJZCVIKPP-VWLOTQADSA-N', 'BDBM50056102', 'PDSP1_000895', 'PDSP2_000881', 'YM-220', 'AKOS027322738', 'DB12355', 'HY-14850', 'MS-29255', 'CS-0003594', 'NS00069253', 'J-009200', 'Q2297773', '1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylaminophenyl)urea', '1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-pyridin-2-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-(3-methylamino-phenyl)-urea', 'Netazepide; YF 476; YM-220', 'Sograzepide', 'Sograzepide', '155488-25-8']"	498.237939	2.81905	positive	mcebio	pluskal_mce_1D1_I13_id
NKUDGJUBIVEDTF-FYJGNVAPSA-N	NKUDGJUBIVEDTF	CC(=NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1)c1c(O)ccc(Cl)c1	C/C(=N\NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1)c1c(O)ccc(Cl)c1	SP2509	"['SP2509', '1423715-09-6', 'SP-2509', ""(E)-N'-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-3-(morpholinosulfonyl)benzohydrazide"", 'SP 2509', 'CHEMBL3104250', 'N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide', 'HCI-2509', 'SCHEMBL14696904', 'SCHEMBL14696906', 'EX-A561', ""N'-[1-(5-chloro-2-hydroxyphenyl)ethylidene]-3-(morpholine-4-sulfonyl)benzohydrazide"", 'BDBM151611', 'BDBM50445346', 'MFCD28348370', 's7680', 'AKOS025404703', 'CCG-269100', 'CS-3822', 'AC-33140', 'AS-16340', 'BS168098', 'HY-12635', 'EN300-159944', 'US8987335, 12', 'J-690170', 'Z49597035', ""(E)-N'-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-3-(morpholinosulfonyl)benzohydrazide."", ""N'-(1-(5-Chloro-2-hydroxyphenyl)vinyl)-3-(morpholinosulfonyl)benzohydrazide"", '(E)-N-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-3-(morpholinosulfonyl)benzohydrazide', 'SP2509', 'SP2509', '1423715-09-6']"	437.081219	1.54066	both	mcebio	pluskal_mce_1D1_I14_id
NMHVTLJFPDOJOD-UHFFFAOYSA-N	NMHVTLJFPDOJOD	CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1	CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1	122555-91-3	"['122555-91-3', 'DO3A tert-Butyl ester', 'Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate', 'DO3A-t-Bu-ester', 'tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate', 'TRI-T-BUTYL 1 4 7 10-TETRAAZACYCLODODECA', 'MFCD05865261', ""Tri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate"", '1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester', 'DO3A tert-butyl;DO3A-t-Bu-ester', '1,4,7-TRIS(TERT-BUTOXYCARBONYLMETHYL)-1,4,7,10-TETRAAZACYCLODODECANE', 'tert-Butyl 2-[4,7-bis(2-tert-butoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate', 'DO3A tert-butyl', 'DO3Atert-Butylester', 'CMX8GL4N3Y', 'SCHEMBL583320', 'AMY5221', 'DTXSID40459679', 'NMHVTLJFPDOJOD-UHFFFAOYSA-N', 'BCP08917', 'AKOS015854032', 'CS-3898', 'AC-31773', 'AS-20112', 'HY-12692', 'SY053392', 'A2583', 'FT-0744473', 'T2541', 'C71848', 'J-004825', '1,4,7-tris(t-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane', '1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic Acid Tri-tert-butyl Ester', '1,4,7,10-Tetraazacyclododecane-4,7,10-triacetic acid tri-t-butyl ester', '1,4,7,10-Tetraazacyclododecane-4,7,10-triacetic acid tri-t-butyl-ester', '1,4,7-tris(tert-butoxycarbonylmethyl)-1,4,7,10-tetraaza-cyclododecane', '1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid tris(1,1-dimethylethyl)ester', '1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, tris(1,1-dimethylethyl) ester', 'Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate, >=97.0% (CHN)', 'tert-butyl 2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate', 'BBL102578', 'STL556381', '1,4,7,10-Tetraazacyclododecane-1,4,7-tri(acetic acid tert-butyl) ester', 'DO3A tert-Butyl ester; Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate; DO3A-t-Bu-ester; DO3AtBu', 'DO3A tert-butyl; DO3A-t-Bu-ester', '122555-91-3', 'DO3A tert-Butyl ester', '122555-91-3']"	514.373035	1.5207000000000055	positive	mcebio	pluskal_mce_1D1_I14_id
CCAWRGNYALGPQH-UHFFFAOYSA-N	CCAWRGNYALGPQH	O=C(Nc1cccc(C(F)(F)F)c1)Nc1c(-c2cscc2)ccc(S(=O)(=O)NC2CC2)c1	O=C(Nc1cccc(C(F)(F)F)c1)Nc1c(-c2cscc2)ccc(S(=O)(=O)NC2CC2)c1	AGI-6780	['AGI-6780', '1432660-47-3', 'AGI6780', 'N-cyclopropyl-4-(thiophen-3-yl)-3-(3-(3-(trifluoromethyl)phenyl)ureido)benzenesulfonamide', 'AGI 6780', '1-[5-(Cyclopropylsulfamoyl)-2-Thiophen-3-Yl-Phenyl]-3-[3-(Trifluoromethyl)phenyl]urea', '1-[5-(CYCLOPROPYLSULFAMOYL)-2-(THIOPHEN-3-YL)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA', '1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea', 'CCAWRGNYALGPQH-UHFFFAOYSA-N', 'MLS006011046', 'CHEMBL3392845', 'SCHEMBL15702521', 'DTXSID50744321', 'EX-A356', 'BDBM339679', 'HMS3653I21', 'HMS3744K17', 'HMS3865L13', 'BCP07383', 'FD5013', 'MFCD26097285', 'NSC781409', 's7241', 'US10202339, Compound 124', 'AKOS024462890', 'CCG-269561', 'CS-1556', 'NSC-781409', 'SB19578', 'NCGC00347935-01', 'NCGC00347935-02', 'NCGC00347935-08', 'AC-35210', 'AS-55922', 'HY-15734', 'SMR004702838', 'FT-0764734', 'SW220033-1', 'Q27452174', 'S900006230', '3-(5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl)-1-(3-(trifluoromethyl)phenyl)urea', '1K9', 'N-Cyclopropyl-4-(thiophen-3-yl)-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide', 'DA-35354', 'N-Cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]ureido]-4-(3-thienyl)benzenesulfonamide', 'AGI-6780', 'AGI-6780', '1432660-47-3']	481.074168	4.214640000000004	both	mcebio	pluskal_mce_1D1_I14_id
PWPNYABQEOGNNC-UHFFFAOYSA-N	PWPNYABQEOGNNC	Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2	Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2	LX7101	['LX7101', '1192189-69-7', 'LX-7101', '[3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate', 'CHEMBL3356433', '74B3C4ZT96', 'HY-12659', 'PWPNYABQEOGNNC-UHFFFAOYSA-N', 'UNII-74B3C4ZT96', 'SCHEMBL2713449', 'LX7101 (HCl)', 'BCP02298', 'EX-A2288', 'BDBM50044004', 'AKOS030526303', 'CS-5103', 'LX 7101', 'SB18903', 'NCGC00484080-01', '3-(4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamido)phenyl dimethylcarbamate', 'MS-28198', 'CARBAMIC ACID, N,N-DIMETHYL-, 3-(((4-(AMINOMETHYL)-1-(5-METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-4-PIPERIDINYL)CARBONYL)AMINO)PHENYL ESTER', 'LX7101 HCL', 'LX7101', 'LX7101', '1192189-69-7']	451.233188	0.8039600000000022	both	mcebio	pluskal_mce_1D1_I14_id
HKDLNTKNLJPAIY-WKWWZUSTSA-N	HKDLNTKNLJPAIY	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C	Ulipristal	['Ulipristal', '159811-51-5', 'Uliprisnil', '6J5J15Q2X8', 'UNII-6J5J15Q2X8', 'Ulipristal-d3', 'PGL 4001', 'Ulipristal [USAN:INN:BAN]', 'VA 2914', '11beta-(4-(Dimethylamino)phenyl)-17-hydroxy-19-norpregna-4,9-diene-3,20-dione', '(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one', 'RTI-3021-022', '(8S,11R,13S,14S,17R)-17-acetyl-11-(4-(dimethylamino)phenyl)-17-hydroxy-13-methyl-6,7,8,11,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', '17alpha-acetoxy-11beta-(4-N,N-dimethylaminophenyl)-19-norpregna-4,9-diene-3,20-dione', '19-Norpregna-4,9-diene-3,20-dione, 11-[4-(dimethylamino)phenyl]-17-hydroxy-, (11beta)-', 'Ulipristal [INN]', 'ellae', 'ulipristalum', 'CDB-3236;Deacetyl CDB-2914', 'C28H35NO3', '11beta-[4-(Dimethylamino)phenyl]-17-hydroxy-19-norpregna-4,9-diene-3,20-dione', 'Ulipristal (USAN/INN)', 'ULIPRISTAL [USAN]', 'ULIPRISTAL [VANDF]', 'ULIPRISTAL [WHO-DD]', 'Ulipristal acetate ulipristal', 'SCHEMBL545159', 'ULIPRISTAL [EMA EPAR]', 'CHEMBL2103846', 'G03AD02', 'G03XB02', 'CHEBI:177631', 'HKDLNTKNLJPAIY-WKWWZUSTSA-N', 'DTXSID501025842', 's3081', 'AKOS025401807', 'DB08867', 'AC-25786', 'BS-15555', 'HY-14959', 'ULIPRISTAL ACETATE ULIPRISTAL [MI]', 'CS-0003658', 'NS00072051', 'D09567', 'H12074', 'A906751', 'EN300-20385172', 'Q27264992', '11-beta-(4-(dimethylamino)phenyl)-17-hydroxy-19-norpregna-4,9-diene-3,20-dione', '(1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(8S,11R,13S,14S,17R)-17-Acetyl-11-(4-dimethylamino-phenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', 'CDB-3236; Deacetyl CDB-2914', 'Ulipristal', 'Ulipristal', '159811-51-5']	433.261694	4.5368800000000045	positive	mcebio	pluskal_mce_1D1_I14_id
FEWJPZIEWOKRBE-UHFFFAOYSA-N	FEWJPZIEWOKRBE	O=C(O)C(O)C(O)C(=O)O	O=C(O)C(O)C(O)C(=O)O	DL-Tartaric acid	['DL-Tartaric acid', '2,3-Dihydroxysuccinic acid', 'tartaric acid', '2,3-Dihydroxybutanedioic acid', '526-83-0', '133-37-9', 'Racemic acid', 'Uvic acid', 'Traubensaure', 'Racemic tartaric acid', 'DL-Tartrate', 'Paratartaric acid', 'Paratartaric aicd', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-', 'Resolvable tartaric acid', 'NSC62778', 'Tartaric acid D,L', 'Baros', 'CHEBI:15674', 'dl-2,3-dihydroxybutanedioic acid', '(2RS,3RS)-Tartaric acid', 'tartrate', 'E-7050 (2S,3S)-2,3-dihydroxysuccinic acid', 'NSC 148314', 'Tartaric acid, L-(+)-', '2,3-dihydroxy-succinic acid', 'C4H6O6', '1007601-97-9', 'Butanedioic acid, 2,3-dihydroxy-(R*,R*)-(.+/-.)-', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-', 'Tartaric acid (VAN)', 'Kyselina vinna [Czech]', 'NSC155080', 'Tartaric acid [USAN:JAN]', '2,3-Dihydrosuccinic acid', '(.+-.)-Tartaric acid', 'DTXSID5046986', 'd-alpha,beta-Dihydroxysuccinic acid', 'MFCD00071626', 'NSC-148314', 'Kyselina 2,3-dihydroxybutandiova [Czech]', '(+) tartaric acid', '(-) tartaric acid', '1,2-dicarboxylic acid', 'WLN: QVYQYQVQ', '(-) D-Tartaric acid', 'Sal tartar (Salt/Mix)', 'Tartaric acid, (DL)-', 'Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, [S-(R*,R*)]-', 'Malic acid, 3-hydroxy-', '2,3-Dihydroxysuccinicacid', 'Succinic acid,3-dihydroxy', 'SCHEMBL848', 'bmse000167', 'Succinic acid,3-dihydroxy-', '(.+/-.)-Tartaric acid', 'Oprea1_827092', 'TARTARIC ACID, (L)', 'Tartaric acid, (.+-.)-', 'Butanedioic acid,3-dihydroxy-', 'CHEMBL333714', 'Dihydroxysuccinic acid, (DL)-', 'Tartaric acid, (.+/-.)-', 'DTXCID3026986', 'DTXSID501031477', 'HMS3370M15', '(+)-2,3-dihydroxybutanedioic acid', 'BCP14303', 'Tox21_302052', 'MFCD00064206', 'NSC133735', 'NSC148314', 'NSC608773', 's2997', '2,3-Dihydroxysuccinic acid, (DL)-', '3-carboxy-2,3-dihydroxypropanoic acid', 'AKOS000120086', 'AKOS016844048', 'NSC-133735', 'NSC-608773', 'SB44180', 'SB44181', 'SMP2_000051', 'd-.alpha.,.beta.-Dihydroxysuccinic acid', 'NCGC00256063-01', 'NCGC00347131-03', 'AS-10983', 'CAS-133-37-9', 'NCI60_001102', '(+)-2,3-dihydroxy-1,4-butanedioic acid', 'AM20110247', 'CS-0022654', 'FT-0624346', 'FT-0625514', 'FT-0628018', 'FT-0628243', 'FT-0656080', 'FT-0772946', 'FT-0773804', 'NS00078822', 'NS00079339', 'NS00079739', 'T0001', '(+/-)-2,3-dihydroxy-1,4-butanedioic acid', 'EN300-19175', 'A22866', 'Butanedioic acid,3-dihydroxy- [R-(R*,R*)]-', 'A829202', 'Q194322', 'Butanedioic acid,3-dihydroxy-, (R*,R*)-(.+-.)-', 'F2191-0230', 'Z104473036', '1,2-Dihydroxyethane-1,2-dicarboxylic acid;2,3-Dihydrosuccinic acid', '(2S,3S)-(-)-Tartaric acid; D(-)-Threaric acid;D(-)-Dihydroxysuccinic acid', 'Copper, mixt. with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid monopotassium salt', 'Acidum tartaricum', 'Butanedioic acid, 2,3-dihydroxy-, (2R,3R)-rel-', '868-14-4', '(2R,3R)-2,3-Dihydroxybernsteinsaeure', '1,2-Dihydroxyethane-1,2-dicarboxylic acid', 'AI3-06298', 'laevo-(+)-tartaric acid', 'dextro,laevo-tartaric acid', 'L+Tartaric Acid FCC, NF, USP', 'BBL011588', 'STK387106', 'DB-016129', 'DB-016159', 'DB-042899', '33401-94-4', 'Pyrantel (tartrate)', 'PYRANTEL TARTRATE', 'Pyrantel tartrate salt', 'Banminth', 'Pyrantel tartrate [USAN]', 'Pyrantel (+)-tartrate salt', 'Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-(2-(2-thienyl)ethenyl)-, (E)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'DTXSID4048858', 'SC82VF0480', 'Pyrequan tartrate', 'CP-10,423-18', '(E)-1,4,5,6-Tetrahydro-1-methyl-2-(2-(2-thienyl)vinyl)pyrimidine tartrate (1:1)', 'Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-(2-(2-thienyl)vinyl)-, (E)-, tartrate (1:1)', '(2R,3R)-2,3-dihydroxybutanedioic acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine', 'DTXCID1028784', 'Pyrantel bitartrate', 'Pyrantel hydrogen tartrate', '(E)-1,4,5,6-Tetrahydro-1-methyl-2-[2-(2-thienyl)vinyl]pyrimidine tartrate (1:1)', 'Banminth 48', 'EINECS 251-501-8', 'UNII-SC82VF0480', 'CP 10423-18', 'NCGC00017103-02', 'Banminth (TN)', 'Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)ethenyl]-, (E)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'CAS-33401-94-4', 'PYRANTELTARTRATE', 'Prestwick3_000212', 'Pyrantel tartrate (USP)', 'BSPBio_000223', 'SCHEMBL536109', 'PYRANTEL TARTRATE [MI]', 'BPBio1_000247', 'CHEMBL2105309', 'HMS2095L05', 'HMS3712L05', 'PYRANTEL TARTRATE [USP-RS]', 'Tox21_113347', 'AKOS016014952', 'PYRANTEL TARTRATE [GREEN BOOK]', 'Tox21_113347_1', 'CCG-220212', 'CS-3870', 'NCGC00174007-04', 'PYRANTEL TARTRATE [USP MONOGRAPH]', 'HY-12641', 'MS-25582', '2(1H)-Pyrimidinone, 4,6-diamino-5-nitroso-', 'D05657', 'F85116', 'A875297', 'SR-01000872648', 'SR-01000872648-1', 'Q27289138', 'Pyrantel tartrate, United States Pharmacopeia (USP) Reference Standard', 'TRANS-1-METHYL-1,4,5,6-TETRAHYDRO-2-(2-(THIENYL)VINYL)PYRIMIDINE TARTRATE', '(E)-1-methyl-2-(2-(thiophen-2-yl)vinyl)-1,4,5,6-tetrahydropyrimidine (2R,3R)-2,3-dihydroxysuccinate', 'DL-Tartaric acid', 'Pyrantel (tartrate)', '33401-94-4']	150.016438	-2.1226	negative	mcebio	pluskal_mce_1D1_I14_id
JYEQLXOWWLNVDX-PMERELPUSA-N	JYEQLXOWWLNVDX	Cn1cnc(Cn2ccc3c2cc(CNCc2c(C4NC(=O)c5c4cc(O)cc5)c4ccccc4[nH]2)cc3)c1	Cn1cnc(Cn2ccc3c2cc(CNCc2c([C@H]4NC(=O)c5c4cc(O)cc5)c4ccccc4[nH]2)cc3)c1	BI-2852	['BI-2852', '2375482-51-0', 'CHEMBL4750445', '(3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one', '(3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one', 'F0K', 'SCHEMBL24414712', 'BCP31539', 'EX-A4793', 'BDBM50549225', 's8959', 'AKOS040732592', 'BI2852;BI 2852', 'MS-29593', 'HY-126247', 'CS-0100975', 'A934943', '(S)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one', '(S)-5-hydroxy-3-(2-(((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methylamino)methyl)-1H-indol-3-yl)isoindolin-1-one', 'BI-2852', 'BI-2852', '2375482-51-0']	516.227374	3.085090000000001	negative	mcebio	pluskal_mce_1D1_I14_id
YSTSHUWHIDBZAK-UHFFFAOYSA-N	YSTSHUWHIDBZAK	COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1	COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1	NDI-091143	"['NDI-091143', '2375840-87-0', ""Methyl 3-chloro-5-(N-(4,6-difluoro-[1,1'-biphenyl]-3-yl)sulfamoyl)-4-hydroxybenzoate"", 'Methyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate', 'NDI091143', ""methyl 3-chloro-5-({4,6-difluoro-[1,1'-biphenyl]-3-yl}sulfamoyl)-4-hydroxybenzoate"", ""Methyl 3-chloro-5-(N-(4,6-difluoro-[1,1'-biphenyl]-3- yl)sulfamoyl)-4-hydroxybenzoate"", ""methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate"", 'C20H14ClF2NO5S', 'P867JW2Q2J', 'yl)sulfamoyl)-4-hydroxybenzoate', 'SCHEMBL21930848', 'GTPL12854', 'BDBM589316', 'GLXC-25677', 'AVD84087', 'BCP31465', 'EX-A3332', 'MFCD32644582', 's8878', 'US11555012, Compound I-65', 'AKOS040759134', 'AC-35668', 'MS-28257', 'HY-127111', 'CS-0093141', 'NDI 091143; NDI091143', 'D81352', 'A935243', ""Methyl 3-chloro-5-(N-(4,6-difluoro-[1,1'-biphenyl]-3-"", ""Methyl 3-chloro-5-[[(4,6-difluoro[1,1'-biphenyl]-3-yl)amino]sulfonyl]-4-hydroxybenzoate"", ""Benzoic acid, 3-chloro-5-[[(4,6-difluoro[1,1'-biphenyl]-3-yl)amino]sulfonyl]-4-hydroxy-, methyl ester"", 'LBG', 'NDI-091143', 'NDI-091143', '2375840-87-0']"	453.024928	3.1924400000000013	negative	mcebio	pluskal_mce_1D1_I14_id
LSGRZENCFIIHNV-UHFFFAOYSA-N	LSGRZENCFIIHNV	CC(C)c1c2nc(OC3CCCNC3)nc(NCc3ccccc3-n3cccn3)n2nc1	CC(C)c1c2nc(OC3CCCNC3)nc(NCc3ccccc3-n3cccn3)n2nc1	LDC4297	['LDC4297', '1453834-21-3', 'LDC 4297', 'LDC-4297', '2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine', 'N-(2-(1H-pyrazol-1-yl)benzyl)-8-isopropyl-2-(piperidin-3-yloxy)pyrazolo[1,5-a][1,3,5]triazin-4-amine', 'CHEMBL4562323', 'SCHEMBL15224676', 'CHEBI:144671', 'BCP20371', 'EX-A2533', 'BDBM50526793', 'LCD044297', 's7992', 'AKOS037648674', 'CCG-269044', 'CS-6871', 'NCGC00507862-01', 'AC-35481', 'BS-15141', 'HY-12653', 'LDC4297 (LDC044297)', 'C72759', 'A909415', '2-(piperidin-3-yloxy)-8-(propan-2-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine', '2-[(piperidin-3-yl)oxy]-8-(propan-2-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a][1,3,5]triazin-4-amine', '8-(1-methylethyl)-2-(3-piperidinyloxy)-N-[[2-(1H-pyrazol-1-yl)phenyl]methyl]-pyrazolo[1,5-a]-1,3,5-triazin-4-amine', 'LDC 4297;LDC-4297', 'LDC4297', 'LDC4297', '1453834-21-3']	432.238608	1.81964	positive	mcebio	pluskal_mce_1D1_I14_id
WPNHOHPRXXCPRA-TVXIRPTOSA-N	WPNHOHPRXXCPRA	COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1NC(C)=O	CO[C@H]1C[C@H](O[C@@H]2/C(C)=C\C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C/C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](NC(C)=O)[C@H](C)O1	Eprinex	"['Eprinex', ""Avermectin B1, 4''-(acetylamino)-4''-deoxy-, (4''R)-"", ""N-[(2S,3R,4R,6S)-6-[(2S,3R,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide"", 'UNII-75KP30FD8O', '75KP30FD8O', 'Eprinomectin [USAN:USP:INN]', 'WPNHOHPRXXCPRA-TVXIRPTOSA-N', 'DB11405', '123997-26-2', 'Eprinomectin', 'MK-397', 'Eprinex', 'Eprinomectin', '123997-26-2']"	899.503106	5.131100000000006	missing	mcebio	pluskal_mce_1D1_I14_id
TXUWMXQFNYDOEZ-UHFFFAOYSA-N	TXUWMXQFNYDOEZ	CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S	CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S	Necrostatin-1	['Necrostatin-1', '4311-88-0', 'MTH-DL-Tryptophan', 'Necrostatin 1', '5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone', 'Nec-1', '5-((1H-indol-3-yl)methyl)-3-methyl-2-thioxoimidazolidin-4-one', 'MTH-trp', 'methyl-thiohydantoin-tryptophan', 'C13H13N3OS', '5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one', 'Necrostatin-1 inactive control', '4-imidazolidinone, 5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-', 'Methylthiohydantoin-DL-tryptophan;MTH-DL-tryptophan', 'MFCD00056916', 'NECROSTATIN', 'CID2828334', '5-(indol-3-ylmethyl)-3-methyl-2-thio-Hydantoin', 'Oprea1_645908', 'CBDivE_006695', 'MLS006011643', 'SCHEMBL856922', 'CHEMBL195008', 'GTPL9750', 'methylthiohydantoin-DL-tryptophan', 'BDBM36371', 'CHEBI:91658', 'DTXSID40385186', 'HMS3229H21', 'HMS3268N04', 'HMS3413G04', 'HMS3653J04', 'HMS3673K15', 'HMS3677G04', 'BCP06760', 'EX-A2108', 'Necrostatin-1, >=98% (HPLC)', 's8037', 'AKOS001662677', 'AKOS016050497', 'AKOS023092523', 'CCG-265032', 'CS-1666', 'NCGC00092372-01', 'NCGC00092372-02', 'NCGC00092372-03', 'NCGC00092372-15', 'AC-32084', 'AS-10165', 'HY-15760', 'SMR001375661', 'FT-0635218', 'N1174', 'SW219795-1', 'AB00073999-01', 'A826160', 'BRD-A36318220-001-01-3', 'Q27163481', 'Hydantoin, 5-(indol-3-ylmethyl)-3-methyl-2-thio- (7CI,8CI)', '5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone', '4-Imidazolidinone, 5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo- (9CI)', '5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone, Nec-1', '5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-imidazolidin-4-one;Necrostatin 1', 'Iflab-Bb F0911-6127', '5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxoimidazolidin-4-one', 'STL452869', 'STL511330', 'DB-051029', 'EC-000.2418', '5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one', 'Necrostatin-1', 'Necrostatin-1', '4311-88-0']	259.077933	0.94237	negative	mcebio	pluskal_mce_1D1_I15_id
GHTGYZMBQPXTCQ-UHFFFAOYSA-N	GHTGYZMBQPXTCQ	CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1	CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1	GLPG1837	['GLPG1837', '1654725-02-6', 'N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide', 'GLPG-1837', 'ABBV-974', 'GLPG 1837', 'MM4S7BD3DF', 'ABBV 974', 'CHEMBL4075348', 'N-(3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-5-carboxamide', '1H-Pyrazole-3-carboxamide, N-(3-(aminocarbonyl)-4,7-dihydro-5,5,7,7-tetramethyl-5H-thieno(2,3-C)pyran-2-yl)-', 'N-(3-(Aminocarbonyl)-4,7-dihydro-5,5,7,7-tetramethyl-5H-thieno(2,3-C)pyran-2-yl)-1H-pyrazole-3-carboxamide', 'N-(3-Carbamoyl-5,5,7,7-tetramethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide', 'UNII-MM4S7BD3DF', 'ABBV974', 'GLGP1837', 'SCHEMBL16444982', 'GTPL12735', 'BCP23611', 'EX-A1819', 'BDBM50246760', 's8698', 'ABBV-974; GLPG-1837', 'GLPG-1837(ABBV-974)', 'AKOS037515703', 'CCG-268014', 'GLPG-1837(ABBV-974)?', 'AC-35508', 'BS-15598', 'HY-111099', 'CS-0034220', 'D80376', 'Q29207083', 'LJP', 'EC-000.2515', 'GLPG1837', 'GLPG1837', '1654725-02-6']	348.125611	1.80935	both	mcebio	pluskal_mce_1D1_I15_id
SEBPXHSZHLFWRL-UHFFFAOYSA-N	SEBPXHSZHLFWRL	Cc1c(C)c2c(CCC(C)(C)O2)c(C)c1O	Cc1c(C)c2c(CCC(C)(C)O2)c(C)c1O	2,2,5,7,8-Pentamethyl-6-chromanol	['2,2,5,7,8-Pentamethyl-6-chromanol', '950-99-2', 'Chromanol', 'Chromane C1', '2,2,5,7,8-pentamethylchroman-6-ol', 'Chroman C1', 'PMHCR', 'APC-100', '2,2,5,7,8-Pentamethyl-6-hydroxychroman', '2,2,5,7,8-Pentamethyl-1-hydroxychroman', '6-Hydroxy-2,2,5,7,8-pentamethylchroman', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,2,5,7,8-pentamethyl-', 'NSC-226236', '2,2,5,7,9-PENTAMETHYL-6-CHROMANOL', '2,2,5,7,8-pentamethylchroman-6-ol.', '2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-ol', '7G73627R36', '3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-Benzopyran-6-ol', 'NSC 226236', 'UNII-7G73627R36', '2,2,5,7,8-Pentamethyl-6-chroman', 'NSC226236', 'PM-6-hydroxychroman', 'PMCPMC', 'PMHC', '10,10,2,6,5-pentamethyl-1-hydroxychroman', '2,2,2,5,7,8-Pentamethyl-6-hydroxychroman', '2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-ol', 'CHEMBL37676', 'SCHEMBL633424', 'DTXSID70241721', 'AKOS015912796', 'DB13111', 'SB18766', '2,2,5,7,8-Pentamethyl-6-chromanol #', 'AC-11926', 'AS-61610', 'BP-11301', 'HY-111024', '2,2,5,7,8-Pentamethyl-6-chromanol, 8CI', 'CS-0033987', 'FT-0752517', 'NS00068192', '2,2,5,7,8-Pentamethyl-6-chromanol, 97%', '2,2,5,7,8-Pentamethyl-Benz[b]dihydropyran-6-ol', '2,2,5,7,8-PENTAMETHYL-6-HYDROXY CHROMAN', 'Benz[b]dihydropyran-6-ol, 2,2,5,7,8-pentamethyl-', 'Q27268236', 'PENTAMETHYL-6-HYDROXYCHROMAN, 2,2,2,5,7,8-', '3,4-Dihydro-6-hydroxy-2,2,5,7,8-pentamethyl-2H-1-benzopyran', 'InChI=1/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H', '2,2,5,7,8-pentamethyl-3,4-dihydro-2H-chromen-6-ol', 'Chromane C-1', 'BBL036639', 'STL512513', 'DB-031296', 'PMC', '2,2,5,7,8-Pentamethyl-6-chromanol', '2,2,5,7,8-Pentamethyl-6-Chromanol', '950-99-2']	220.14633	2.2774000000000005	missing	mcebio	pluskal_mce_1D1_I15_id
LFVVNPBBFUSSHL-UHFFFAOYSA-N	LFVVNPBBFUSSHL	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC	alexidine	"['alexidine', '22573-93-9', 'Bisguadine', 'Compound 904', 'Alexidina', 'Alexidinum', 'Sterwin 904', 'Win 21,904', ""1,1'-Hexamethylenebis(5-(2-ethylhexyl)biguanide)"", 'GVN71CAL3G', ""1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine"", 'CHEBI:53661', 'Alexidine-d10 Dihydrochloride', ""N,N''-Bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide"", 'WIN-21904', ""2,4,11,13-Tetraazatetradecanediimidamide, N,N''-bis(2-ethylhexyl)-3,12-diimino-"", 'Bisguanidine', ""N,N''''-hexane-1,6-diylbis[N'-(2-ethylhexyl)(imidodicarbonimidic diamide)]"", ""N,N'-bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide"", '1246818-47-2', 'Alexidine [USAN:INN]', 'Alexidinum [INN-Latin]', 'SMR001233329', 'Alexidina [INN-Spanish]', 'UNII-GVN71CAL3G', 'Win 21-904', 'EINECS 245-096-7', 'Spectrum_000459', 'ALEXIDINE [INN]', 'ALEXIDINE [MI]', 'Alexidine (USAN/INN)', 'ALEXIDINE [USAN]', 'Prestwick0_000777', 'Prestwick1_000777', 'Prestwick2_000777', 'Prestwick3_000777', 'Spectrum2_001099', 'Spectrum3_001550', 'Spectrum4_000756', 'Spectrum5_001227', 'ALEXIDINE [MART.]', ""1,1'-Hexamethylenebis-(5-(ethylhexyl)biguanide)"", 'SCHEMBL94278', 'BSPBio_000854', 'BSPBio_003000', 'KBioGR_001112', 'KBioSS_000939', 'DivK1c_000722', 'SPBio_001178', 'SPBio_002793', 'BPBio1_000940', 'CHEMBL1195210', 'DTXSID4048482', 'SCHEMBL20597789', 'SCHEMBL21496951', 'BDBM59086', 'KBio1_000722', 'KBio2_000939', 'KBio2_003507', 'KBio2_006075', 'KBio3_002500', 'cid_18968508', 'LFVVNPBBFUSSHL-UHFFFAOYSA-N', 'NINDS_000722', 'BCP09349', 'HY-B1474', 'IDI1_000722', 'QTL1_000005', 'NCGC00178352-01', 'NCGC00178352-02', 'NCGC00178352-05', 'AS-76176', 'AB00053637', 'CS-0013172', 'FT-0621957', 'NS00011741', 'A-4890', 'D02804', 'AB00053637_04', 'AB00053637_05', 'Q15633921', ""2,4,11,13-Tetraazatetradecanediimidamide, N,N'-bis(2-ethylhexyl)-3,12-diimino-"", '1-[amino-[6-[[amino-[[amino(2-ethylhexylimino)methyl]amino]methylidene]amino]hexylimino]methyl]-2-(2-ethylhexyl)guanidine;hydrochloride', ""1-[N''-[6-[[amino-[[N''-(2-ethylhexyl)amidino]amino]methylene]amino]hexyl]amidino]-2-(2-ethylhexyl)guanidine;hydrochloride"", ""1-[N''-[6-[[amino-[[N''-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride"", ""1-[N''-[6-[[azanyl-[[N''-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride"", 'DB-091261', '1715-30-6', 'Alexidine (dihydrochloride)', 'Alexidine dihydrochloride', 'ALEXIDINE HYDROCHLORIDE', 'Alexidine HCl', 'Alexidine.dihydrochloride', 'DTXSID5045881', 'I2A7616PY1', 'NCGC00094996-01', ""1,1'-Hexamethylenebis(5-(2-ethylhex-1-yl))biguanide dihydrochloride"", ""1,1'-Hexamethylenebis[5-(2-ethylhex-1-yl)]biguanide dihydrochloride"", ""2,4,11,13-Tetraazatetradecanediimidamide, N,N''-bis(2-ethylhexyl)-3,12-diimino-, dihydrochloride"", '2,4,11,13-Tetraazatetradecanediimidamide, N1,N14-bis(2-ethylhexyl)-3,12-diimino-, hydrochloride (1:2)', '1,1-Hexamethylene-bis(5-[2-ethylhexyl]biguanide)""', 'DTXCID3025881', ""1,1'-Hexamethylenebis[5-(2-ethylhexyl)]biguanide dihydrochloride"", 'Prestwick_42', 'CAS-1715-30-6', ""N,N''-Bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediamidine dihydrochloride"", 'SR-01000838863', 'UNII-I2A7616PY1', 'Alexidine 2HCl', 'EINECS 216-994-6', 'MFCD00082369', 'SCHEMBL292713', 'SPECTRUM1503074', 'CHEMBL554041', 'HMS1570K16', 'HMS1922C13', 'BAA71530', 'BCP30227', 'Tox21_111380', 'BDBM50495214', 'CCG-39767', 'AKOS024258863', 'Tox21_111380_1', 'NCGC00094996-02', 'NCGC00178352-06', 'BS-50064', ""N,N''-Bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide dihydrochloride"", 'Alexidine dihydrochloride, >=95% (HPLC)', 'HY-108547', 'CS-0029119', 'FT-0661484', 'SW196358-4', 'J-010730', 'SR-01000838863-2', 'SR-01000838863-3', 'Q27280286', ""1,1'-Hexamethylenebis(5-(2-ethylhex-1-yl))biguanidedihydrochloride"", ""1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride"", 'alexidine', 'Alexidine (dihydrochloride)', '1715-30-6']"	508.468942	3.417600000000005	both	mcebio	pluskal_mce_1D1_I15_id
ACSQLTBPYZSGBA-GMXVVIOVSA-N	ACSQLTBPYZSGBA	CC(C)(C)C(CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1CC1CC21	CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21	Olorinab	['Olorinab', '1268881-20-4', 'APD371', 'APD-371', 'Olorinab [USAN]', 'APD 371 - Bio-X', '1H-Cyclopropa(4,5)cyclopenta(1,2-c)pyrazole-3-carboxamide, 4,4a,5,5a-tetrahydro-N-((1S)-1-(hydroxymethyl)-2,2-dimethylpropyl)-1-(4-oxido-2-pyrazinyl)-, (4aS,5aS)-', '581F7DFA9B', 'APD 371', '(2S,4S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide', '(1aS,5aS)-2-(4-Oxy-pyrazin-2-yl)-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa(a)pentalene-4-carboxylic acid ((S)-1-hydroxymethyl-2,2-dimethyl-propyl)-amide', '(4aS,5aS)-N-((2S)-1-hydroxy-3,3-dimethylbutan-2-yl)-1-(4-oxidopyrazin-2-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa(4,5)cyclopenta(1,2-c)pyrazole-3-carboxamide', '(4aS,5aS)-N-[(2S)-1-Hydroxy-3,3-dimethylbutan-2-yl]-1-(4-oxidopyrazin-2-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxamide', 'Olorinab [WHO-DD]', 'OLORINAB [INN]', 'UNII-581F7DFA9B', 'CHEMBL4175981', 'SCHEMBL11995430', 'GTPL10058', 'BDBM50285941', 'AKOS040741153', 'compound 6 [PMID: 29259753]', 'DB14998', 'BA165146', 'E88367', '3-((4aS,5aS)-3-(((S)-1-Hydroxy-3,3-dimethylbutan-2-yl)carbamoyl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazol-1-yl)pyrazine 1-oxide', '3-[(2S,4S)-7-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}-8,9-diazatricyclo[4.3.0.0,nona-1(6),7-dien-9-yl]pyrazin-1-ium-1-olate', 'Olorinab', 'Olorinab', '1268881-20-4']	357.18009	0.3429600000000001	positive	mcebio	pluskal_mce_1D1_I15_id
ADFCQWZHKCXPAJ-LBPRGKRZSA-N	ADFCQWZHKCXPAJ	Oc1ccc(C2COc3c(ccc(O)c3)C2)cc1	Oc1ccc([C@@H]2COc3c(ccc(O)c3)C2)cc1	(R)-Equol	['(R)-Equol', '221054-79-1', '(+)-Equol', '(R)-3-(4-hydroxyphenyl)chroman-7-ol', 'Isoequol', 'R-Equol', 'Equol, (+)-', '(3R)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol', '2V8RAP1HXA', 'MFCD09025608', '2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3R)-', 'UNII-2V8RAP1HXA', 'EQUOL (R)-FORM', 'SCHEMBL2002128', 'EQUOL (R)-FORM [MI]', 'CHEMBL3127843', 'CHEBI:156169', 'DTXSID101318590', 'EX-A1353', 'AKOS004120071', 'CS-8182', 'VS-08423', 'HY-108414', 'E84289', 'Q27255644', '(3R)-3-(4-HYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-7-OL', 'BBL026747', 'STK801893', '(R)-Equol', '(R)-Equol', '221054-79-1']	242.094294	1.31985	missing	mcebio	pluskal_mce_1D1_I15_id
ZXOBLNBVNROVLC-UHFFFAOYSA-N	ZXOBLNBVNROVLC	N#CSc1c(N)nc(N)c(SC#N)c1	N#CSc1c(N)nc(N)c(SC#N)c1	PR-619	"['PR-619', '2645-32-1', '3,5-dithiocyanatopyridine-2,6-diamine', 'PR 619', '2,6-Diamino-3,5-dithiocyanopyridine', '(2,6-diamino-5-thiocyanatopyridin-3-yl) thiocyanate', '{[2,6-DIAMINO-5-(CYANOSULFANYL)PYRIDIN-3-YL]SULFANYL}FORMONITRILE', '3,5-Bis-thiocyanato-pyridine-2,6-diamine', ""Thiocyanic acid, C,C'-(2,6-diamino-3,5-pyridinediyl) ester"", 'Maybridge3_003257', 'Thiocyanic acid, 2,6-diamino-3,5-pyridinediyl ester', 'PR619', 'CHEMBL4303622', 'SCHEMBL13024499', 'DTXSID00384716', 'EX-A179', 'BDBM442822', 'HMS1440E01', 'HMS3653C09', 'HMS3874D13', 'BCP07903', 'CAA64532', 'MFCD00830384', 's7130', 'AKOS024464520', 'CCG-266746', 'CS-1513', 'IDI1_014644', 'NCGC00371134-01', 'NCGC00371134-02', 'AC-35215', 'AS-16618', 'HY-13814', 'PR-619, >=95% (HPLC)', 'FT-0707844', 'SW208365-2', '2,6-Diaminopyridine-3,5-diyl bis(thiocyanate)', 'EN300-1708625', '(2,6-diamino-5-thiocyanato-3-pyridyl) thiocyanate', '2,6-Diamino-3,5-bis(thiocyanato)pyridine, PR-619', 'Z1618111496', '2,6-Diamino-3,5-bisthiocyanatopyridine', 'DA-27532', 'EC-000.2543', '2,6-Diamino-3,5-dithiocyanato-pyridin, 98%', 'A13190', 'PR-619', 'PR-619', '2645-32-1']"	222.998637	0.4151200000000004	positive	mcebio	pluskal_mce_1D1_I15_id
JUWDSDKJBMFLHE-UHFFFAOYSA-N	JUWDSDKJBMFLHE	Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1	Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1	314245-33-5	['314245-33-5', 'IU1', '1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one', '1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanone', '1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(pyrrolidin-1-yl)ethanone', '1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone', 'MFCD01917473', 'CHEMBL1410015', '1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one', '1-[1-(4-FLUOROPHENYL)-2,5-DIMETHYLPYRROL-3-YL]-2-(PYRROLIDIN-1-YL)ETHANONE', '1-[1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-pyrrolidin-1-yl-ethanone', 'C18H21FN2O', 'IU-1', 'Usp14 inhibitor', 'USP14 inhibitor IU1', 'MLS001032847', 'GTPL8880', 'SCHEMBL6923146', 'DTXSID80350196', 'HMS1726C11', 'HMS2742M13', 'HMS3653I09', 'HMS3743A07', 'AMY24153', 'BCP12722', 'EX-A2079', 'BDBM50437694', 's7134', 'AKOS000811299', 'IU1, >=98% (HPLC)', 'CCG-190730', 'CS-7546', 'SB19054', 'NCGC00249377-01', 'NCGC00249377-04', 'NCGC00249377-08', 'AC-32694', 'HY-13817', 'SMR000363441', 'SY185912', 'FT-0716455', 'MLS001032847-02', 'SW219677-1', 'EN300-72884', 'SR-01000010584', 'J-018415', 'SR-01000010584-1', 'Z55133506', 'F1142-1244', '1-[1-(4-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-(1-pyrrolidinyl)ethanone', 'DA-33458', '314245-33-5', 'IU1', '314245-33-5']	300.163792	3.157600000000002	positive	mcebio	pluskal_mce_1D1_I15_id
FYXRZDCUJHGULY-URQYDQELSA-N	FYXRZDCUJHGULY	CN(C)CCCN(CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O	CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	GSK2807	"['GSK2807', '2245255-65-4', ""5'-{[(3s)-3-Amino-3-Carboxypropyl][3-(Dimethylamino)propyl]amino}-5'-Deoxyadenosine"", 'SCHEMBL19586501', 'EX-A2734', 'GSK-2807', 'Q27456186', '(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(dimethylamino)propyl)amino)butanoic acid', '62X', '2245255-66-5', 'GSK2807 (Trifluoroacetate)', 'GSK2807 Trifluoroacetate', 'GSK2807Trifluoroacetate', 'GSK2807 TFA', '(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;2,2,2-trifluoroacetic acid', 'EX-A3027', 'VPD25566', 'AKOS037648958', 'HY-104009A', 'AC-36260', 'BS-16108', 'CS-0046140', 'D80311', '(S)-2-Amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(dimethylamino)propyl)amino)butanoic acid 2,2,2-trifluoroacetic acid salt', 'GSK2807', 'GSK2807 (Trifluoroacetate)', '2245255-66-5']"	452.249566	-2.725629999999995	both	mcebio	pluskal_mce_1D1_I15_id
LBPYNNJXARHGAG-UHFFFAOYSA-N	LBPYNNJXARHGAG	Fc1c(F)cc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1	Fc1c(F)cc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1	ML367	['ML367', '381168-77-0', 'N-(3,4-difluorophenyl)-2-pyridin-4-ylquinazolin-4-amine', 'N-(3,4-DIFLUOROPHENYL)-2-(PYRIDIN-4-YL)QUINAZOLIN-4-AMINE', 'NCGC00262816-01', 'CBMicro_009721', 'ChemDiv1_005670', 'Oprea1_377205', 'MLS000591778', 'CHEMBL1406049', 'SCHEMBL16937290', 'HMS603B16', 'HMS2590N05', 'BCP32682', 'SMSF0010958', 'ML 367', 'AKOS005699817', 'AKOS030512832', 'CB12552', 'CCG-274499', 'CID 921541', 'ML-367; ML 367', 'MS-25041', 'SMR000218736', 'BIM-0009660.P001', 'HY-122198', 'CS-0082590', 'MLS000591778-01', 'MLS000591778-02', 'MLS000591778-03', 'S0161', 'SR-01000453475', 'SR-01000453475-1', '(3,4-Difluoro-phenyl)-(2-pyridin-4-yl-quinazolin-4-yl)-amine', 'STL046701', '3,4-difluoro-N-[(4E)-2-(pyridin-4-yl)quinazolin-4(3H)-ylidene]aniline', 'ML367', 'ML367', '381168-77-0']	334.103003	3.143940000000001	both	mcebio	pluskal_mce_1D1_I15_id
QRDFCYMUXHUTCS-UHFFFAOYSA-N	QRDFCYMUXHUTCS	O=C(OCCO)c1c(O)cc(NS(=O)(=O)c2cccc(-c3c(O)ccc(F)c3)c2)cc1	O=C(OCCO)c1c(O)cc(NS(=O)(=O)c2cccc(-c3c(O)ccc(F)c3)c2)cc1	KAN0438757	"['KAN0438757', '1451255-59-6', 'CID 71586631', '2-hydroxyethyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoate', 'SCHEMBL15056026', 'QRDFCYMUXHUTCS-UHFFFAOYSA-N', 'BDBM267057', 'BCP33312', 'EX-A3681', 'AKOS040733516', 'MS-28091', 'HY-112808', 'CS-0065748', 'S0400', 'KAN-0438757;KAN 0438757', 'US9718809, 183', ""2-Hydroxyethyl 4-{[(5''-fluoro-2''-hydroxybiphenyl-3-yl)sulfonyl]amino}-2-hydroxybenzoate"", ""2-Hydroxyethyl 4-{[(5'-fluoro-2'-hydroxybiphenyl-3-yl)sulfonyl]amino}-2-hydroxybenzoate"", 'KAN0438757', 'KAN0438757', '1451255-59-6']"	447.078801	1.0056299999999998	negative	mcebio	pluskal_mce_1D1_I16_id
NSXBZYDTTKLTOH-UHFFFAOYSA-N	NSXBZYDTTKLTOH	CC(=O)NCCc1c2cc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)ccc2ccc1	CC(=O)NCCc1c2cc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)ccc2ccc1	S26131	"['S26131', '296280-56-3', 'N-[2-[7-[3-[8-(2-acetamidoethyl)naphthalen-2-yl]oxypropoxy]naphthalen-1-yl]ethyl]acetamide', 'CHEMBL429392', ""N,N'-(((Propane-1,3-diylbis(oxy))bis(naphthalene-7,1-diyl))bis(ethane-2,1-diyl))diacetamide"", 'S 26131', 'S-26131', 'GTPL1362', 'SCHEMBL7017361', 'NSXBZYDTTKLTOH-UHFFFAOYSA-N', 'BDBM50125754', 'AKOS040742604', 'MS-29258', 'HY-122136', 'CS-0081985', 'D87158', '?S-26131', 'Q27088668', 'n-(2-{7-[3-({8-[2-(acetylamino)ethyl]-2-naphthyl}oxy)propoxy]-1-naphthyl}ethyl)acetamide', ""N,N''-(2,2''-(7,7''-(propane-1,3-diylbis(oxy))bis(naphthalene-7,1-diyl))bis(ethane-2,1-diyl))diacetamide"", 'N-[2-(7-{3-[8-(2-Acetylamino-ethyl)-naphthalen-2-yloxy]-propoxy}-naphthalen-1-yl)-ethyl]-acetamide', 'S26131', 'S26131', '296280-56-3']"	498.251858	3.3070200000000014	both	mcebio	pluskal_mce_1D1_I16_id
RZKSQRIPRKWVBU-MHZLTWQESA-N	RZKSQRIPRKWVBU	CCC(CC)(NC(=O)C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1	CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1	MM-102	['MM-102', '1417329-24-8', 'HMTase Inhibitor IX', 'MM102', 'N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide', 'cyclopentanecarboxamide, 1-[[(2S)-5-[(aminoiminomethyl)amino]-2-[[2-ethyl-2-[(2-methyl-1-oxopropyl)amino]-1-oxobutyl]amino]-1-oxopentyl]amino]-N-[bis(4-fluorophenyl)methyl]-', 'CHEMBL3883592', 'SCHEMBL12035529', 'BDBM200723', 'BCP11764', 'EX-A1503', 's7265', 'AKOS030526507', 'CCG-270356', 'NCGC00351775-01', 'AC-36316', 'HY-12220', 'TS-09297', 'US9233086, 10L', 'SW220028-1', 'A919406', 'MM 102', 'A14315', '1883545-52-5', 'MM-102 (TFA)', 'MM-102 TFA', 'HMTase Inhibitor IX TFA', '1-[[(2S)-5-[(Aminoiminomethyl)amino]-2-[[2-ethyl-2-[(2-methyl-1-oxopropyl)amino]-1-oxobutyl]amino]-1-oxopentyl]amino]-N-[bis(4-fluorophenyl)methyl]-cyclopentanecarboxamidetrifluoroacetate', 'N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide;2,2,2-trifluoroacetic acid', 'MM-102 trifluoroacetate', 'MM-102 (trifluoroacetate)', 'EX-A4753', 'HY-12220A', 'AKOS025147346', 'CS-5186', 'AS-84216', 'F85312', '(S)-N-(bis(4-fluorophenyl)methyl)-1-(5-((diaminomethylene)amino)-2-(2-ethyl-2-isobutyramidobutanamido)pentanamido)cyclopentane-1-carboxamide 2,2,2-trifluoroacetate', 'HMTase Inhibitor IX (TFA)', 'MM-102', 'MM-102 (TFA)', '1883545-52-5']	669.381409	3.359380000000007	both	mcebio	pluskal_mce_1D1_I16_id
FTLRWRKPUWMOMS-WGDLNXRISA-N	FTLRWRKPUWMOMS	O=C(O)C=CC(=O)Nc1ccc(-c2ccc(NC(=O)C=CC(=O)O)cc2)cc1	O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1	36840-10-5	"['36840-10-5', 'LPA2 antagonist 2', ""4,4'-(4,4'-Biphenyldiyldiimino)bis(4-oxo-2-butenoic acid)"", ""E,E-3-[4'-(3-Carboxy-acryloylamino)-biphenyl-4-ylcarbamoyl]-acrylic acid"", 'CHEMBL482497', ""4,4'-([1,1'-Biphenyl]-4,4'-diylbis(azanediyl))bis(4-oxobut-2-enoic acid)"", '(E)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoic acid', 'C20H16N2O6', 'SCHEMBL13381223', '4,4-(4,4-Biphenyldiyldiimino)Bis(4-Oxo-2-Butenoic Acid)', 'SMSF0004862', 'BDBM50271764', 'MFCD00566434', 'AKOS000485739', 'AKOS040733620', 'CB10905', ""(E)-4-[(4'-{[(E)-4-Hydroxy-4-oxo-2-butenoyl]amino}[1,1'-biphenyl]-4-yl)amino]-4-oxo-2-butenoic acid"", '4488-19-1', 'AS-69958', 'BIM-0014380.P001', 'HY-113973', 'CS-0064804', 'W10192', ""3-[4''-(3-Carboxy-acryloylamino)-biphenyl-4-ylcarbamoyl]-acrylic acid"", ""4,4'-([1,1'-Biphenyl]-4,4'-diylbis(azanediyl))bis(4-oxobut-2-enoicacid)"", ""(2E)-3-({4'-[(2E)-3-CARBOXYPROP-2-ENAMIDO]-[1,1'-BIPHENYL]-4-YL}CARBAMOYL)PROP-2-ENOIC ACID"", 'STK026581', ""4,4'-[4,4'-biphenyldiyldi(imino)]bis(4-oxo-2-butenoic acid)"", ""(2E,2'E)-4,4'-(biphenyl-4,4'-diyldiimino)bis(4-oxobut-2-enoic acid)"", '36840-10-5', 'LPA2 antagonist 2', '36840-10-5']"	380.100836	1.3709599999999993	negative	mcebio	pluskal_mce_1D1_I16_id
JJAXTFSPCLZPIW-UHFFFAOYSA-N	JJAXTFSPCLZPIW	O=c1cc(-c2c(O)c(O)c(O)cc2)oc2ccccc12	O=c1cc(-c2c(O)c(O)c(O)cc2)oc2ccccc12	2-D08	"['2-D08', '144707-18-6', ""2',3',4'-trihydroxyflavone"", '2-(2,3,4-Trihydroxyphenyl)-4H-chromen-4-one', '2-(2,3,4-trihydroxyphenyl)-4H-1-benzopyran-4-one', 'SCHEMBL1772778', 'CHEMBL3115475', 'AMY31051', 'BCP18314', 'EX-A3562', 'MFCD27995567', 's8696', 'AKOS027322100', 'CCG-267148', 'AC-31428', 'AS-16368', 'PD044048', 'HY-114166', '2D08;2 D08', 'CS-0077855', 'D82631', '2-(2,3,4-TRIHYDROXYPHENYL)CHROMEN-4-ONE', 'A16852', '2-D08', '2-D08', '144707-18-6']"	270.052823	1.2810199999999998	both	mcebio	pluskal_mce_1D1_I16_id
XXSDLQLNIVFIJI-UHFFFAOYSA-N	XXSDLQLNIVFIJI	Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1	Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1	PIK-III	"['PIK-III', '1383716-40-2', 'Vps34-PIK-III', 'VPS34-IN2', 'CHEMBL3781415', '4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-amine', ""4'-(CYCLOPROPYLMETHYL)-N2-(PYRIDIN-4-YL)-[4,5'-BIPYRIMIDINE]-2,2'-DIAMINE"", ""4'-(Cyclopropylmethyl)-N~2~-(Pyridin-4-Yl)-4,5'-Bipyrimidine-2,2'-Diamine"", '4ph4', 'GTPL9379', 'SCHEMBL9956079', 'XXSDLQLNIVFIJI-UHFFFAOYSA-N', 'BCP25171', 'EX-A4199', 'VPS34-IN2; Vps34-PIK-III', 'BDBM50156294', 's7683', ""4'-Cyclopropylmethyl-N2-pyridin-4-yl-[4,5']bipyrimidinyl-2,2'-diamine"", 'AKOS032945149', 'CCG-267691', 'CS-6326', 'SB18768', 'AC-32650', 'BS-15289', 'HY-12794', 'C72537', 'A900830', 'Q27453289', 'Z2237988218', ""4'-Cyclopropylmethyl-N2-pyridin-4-yl-[4,5]bipyrimidinyl-2,2'-diamine"", '2UG', 'PIK-III', 'Vps34-PIK-III', '1383716-40-2']"	319.154544	1.030339999999999	positive	mcebio	pluskal_mce_1D1_I16_id
KLWUUPVJTLHYIM-UHFFFAOYSA-N	KLWUUPVJTLHYIM	O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2c3cccnc3ccc2)CC1	O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2c3cccnc3ccc2)CC1	Dofequidar	['Dofequidar', '129716-58-1', 'Dofequidar [INN]', 'MS-209', '1-(Diphenylacetyl)-4-((2RS)-2-hydroxy-3-(5-quinolyloxy)propyl)piperazine', '1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone', 'MS209', '0BJK6B565B', 'UNII-0BJK6B565B', '1-(4-(2-hydroxy-3-(quinolin-5-yloxy)propyl)piperazin-1-yl)-2,2-diphenylethan-1-one', '1-{4-[2-hydroxy-3-(quinolin-5-yloxy)propyl]piperazin-1-yl}-2,2-diphenylethan-1-one', 'DOFEQUIDAR [WHO-DD]', 'CHEMBL65067', 'SCHEMBL2848386', 'DTXSID10869781', 'KLWUUPVJTLHYIM-UHFFFAOYSA-N', 'BCP24839', 'DB14067', 'NCGC00378575-01', 'NCGC00378575-04', 'HY-17013', 'EN300-6487183', 'A910658', 'A921473', 'Q27236579', 'Z278165154', '5-[3-{4-(2,2diphenylacetyl)piperazin-1-yl}-2- hydroxypropoxy]quinoline', '1-(4-(2-HYDROXY-3-(5-QUINOLYLOXY)PROPYL)PIPERAZIN-1-YL)-2,2-DIPHENYLETHAN-1-ONE', '1-PIPERAZINEETHANOL, 4-(DIPHENYLACETYL)-.ALPHA.-((5-QUINOLINYLOXY)METHYL)-', '1-(4-(2-Hydroxy-3-(quinolin-5-yloxy)propyl)piperazin-1-yl)-2,2-diphenylethan-1-one fumarate', 'CP-147478', '153653-30-6', 'Dofequidar (fumarate)', 'Dofequidar fumarate', '(E)-but-2-enedioic acid;1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone', 'Dofequidar (sesquifumarate)', 'MS-209 (sesquifumarate)', 'SCHEMBL2850163', 'SCHEMBL2850167', 'CHEMBL3116252', 'BCP24840', 'HY-17013A', 'CS-2041', 'MS-30594', 'F84996', 'Dofequidar', 'Dofequidar (fumarate)', '153653-30-6']	481.236542	2.9505500000000016	positive	mcebio	pluskal_mce_1D1_I16_id
QBNZBMVRFYREHK-UHFFFAOYSA-N	QBNZBMVRFYREHK	COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1	COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1	71203-35-5	['71203-35-5', 'ML141', 'ML 141', 'ML-141', '4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide', 'CID-2950007', 'MLS000693334', 'MLS002699035', '4-(5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide', 'KUC103352N-2', 'SMR000299863', '4-[4,5-dihydro-5-(4-methoxyphenyl)-3-phenyl-1H-pyrazol-1-yl]-benzenesulfonamide', '4-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonamide', '4-[5-(4-METHOXYPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL]BENZENESULFONAMIDE', 'QBNZBMVRFYREHK-UHFFFAOYSA-N', 'MLS006011906', 'CHEMBL1370630', 'SCHEMBL12494043', 'BDBM43220', 'CHEBI:91613', 'cid_2950007', 'HMS2688G07', 'KUC103352N', 'AMY39949', 'BCP13193', 'EX-A1165', 'WCA20335', 'KSC-6-125', 'MFCD05987165', 's7686', 'AKOS000296683', 'AKOS022118974', 'KUC103352N-03', 'CCG-268734', 'CS-3940', 'KSC-23-233', 'Cdc42/Rac1 GTPase Inhibitor, ML141', 'CID 2950007', 'NCGC00263209-01', 'NCGC00263209-02', 'NCGC00263209-09', 'AC-33173', 'AS-16658', 'HY-12755', 'ML 141, >=98% (HPLC)', 'UNM-0000305822', 'UNM-0000305868', 'UNM-0000306066', 'US9388139, 11', 'A866482', 'SR-01000271680', 'SR-01000271680-1', 'Q27163444', '4-[5-(4-methoxyphenyl)-3-phenyl-2-pyrazolin-1-yl]benzenesulfonamide', '4-(5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1Hpyrazol-1-yl)benzenesulfonamide', '4-[4,5-Dihydro-5-(4-methoxyphenyl)-3-phenyl-1H-pyrazol-1-yl]benzenesulfonamide', '4-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide', 'STL259581', '71203-35-5', 'ML141', '71203-35-5']	407.130363	2.637850000000001	positive	mcebio	pluskal_mce_1D1_I16_id
DVBUIBGJRQBEDP-UHFFFAOYSA-N	DVBUIBGJRQBEDP	CNC(=O)c1c(NC(=O)c2cc(Br)nn2-c2c(Cl)cccn2)c(C)cc(C#N)c1	CNC(=O)c1c(NC(=O)c2cc(Br)nn2-c2c(Cl)cccn2)c(C)cc(C#N)c1	Cyantraniliprole	"['Cyantraniliprole', '736994-63-1', 'Cyazypyr', 'Cyantraniliprole [ISO]', 'LO6K6H48FD', '3-bromo-1-(3-chloropyridin-2-yl)-n-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1h-pyrazole-5-carboxamide', '1H-Pyrazole-5-carboxamide, 3-bromo-1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-((methylamino)carbonyl)phenyl)-', '3-bromo-1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-((methylamino)carbonyl)phenyl)-1H-pyrazole-5-carboxamide', '3-Bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[(methylamino)carbonyl]phenyl]-1H-pyrazole-5-carboxamide', '5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide', '1H-Pyrazole-5-carboxamide,3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[(methylamino)carbonyl]phenyl]-', ""3-bromo-1-(3-chloro-2-pyridyl)-4'-cyano-2'-methyl-6'-(methylcarbamoyl)pyrazole-5-carboxanilide"", '3-bromo-1-(3-chloropyridin-2-yl)-n-(4-cyano-2-methyl-6-(methylcarbamoyl)phenyl)-1h-pyrazole-5-carboxamide', 'UNII-LO6K6H48FD', 'DPX-HGW 86', 'Zyrox', '1H-Pyrazole-5-carboxamide, 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[(methylamino)carbonyl]phenyl]-', 'BENEVIA', 'EXIREL (INSECTICIDE)', 'CYANTRANILIPROLE [MI]', 'SCHEMBL166640', 'CHEMBL2286761', 'DTXSID2058174', 'CHEBI:132300', 'DVBUIBGJRQBEDP-UHFFFAOYSA-N', 'BCP24173', 'EX-A1458', 'BDBM50488570', 'MFCD28053506', 'AKOS027322013', 'SYN-545377', 'NCGC00485938-01', '1ST20489', 'HY-12779', 'MS-28788', 'NS00040712', 'N10852', 'EN300-7492747', 'Cyantraniliprole, PESTANAL(R), analytical standard', 'Q17073330', 'Z3244811253', '3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[(methylamino)-carbonyl]phenyl]-1H-pyrazole-5-carboxamide', '3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-METHYL-6-(N-METHYLCARBAMOYL)PHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE', 'Galaxy', 'HGW-86', 'Cyantraniliprole', 'Cyantraniliprole', '736994-63-1']"	472.005013	2.685740000000001	both	mcebio	pluskal_mce_1D1_I16_id
JKMWZKPAXZBYEH-JWHWKPFMSA-N	JKMWZKPAXZBYEH	NCc1ccc(OCCCc2c(C(=O)O)nc(-c3cc4c(cc3)CCCC4=NNc3nc4ccccc4s3)s2)cc1	NCc1ccc(OCCCc2c(C(=O)O)nc(-c3cc4c(cc3)CCC/C4=N\Nc3nc4ccccc4s3)s2)cc1	WEHI-539	['WEHI-539', '1431866-33-9', 'CHEMBL3342187', '5-[3-[4-(Aminomethyl)phenoxy]propyl]-2-[(8e)-8-(1,3-Benzothiazol-2-Ylhydrazinylidene)-6,7-Dihydro-5h-Naphthalen-2-Yl]-1,3-Thiazole-4-Carboxylic Acid', '(E)-5-(3-(4-(aminomethyl)phenoxy)propyl)-2-(8-(2-(benzo[d]thiazol-2-yl)hydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl)thiazole-4-carboxylic acid', '5-(3-(4-(Aminomethyl)phenoxy)propyl)-2-(8-(2-(benzo[d]thiazol-2-yl)hydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl)thiazole-4-carboxylic acid', '5-{3-[4-(Aminomethyl)phenoxy]propyl}-2-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-1,3-thiazole-4-carboxylic acid', 'WEHI 539', 'SCHEMBL18244614', 'DTXSID20744277', 'BDBM109236', '5-[3-[4-(Aminomethyl)phenoxy]propyl]-2-[8-[2-(2- benzothiazolyl)hydrazinylidene]-5,6,7,8-tetrahydro-2- naphthalenyl]-4-thiazolecarboxylic acid', '5-{3-[4-(aminomethyl)phenoxy]propyl}-2-[(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazin-1-ylidene]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxylic acid', 'AMY10375', 'EX-A1595', 'BDBM50030764', 'AKOS030526532', 'CS-1330', 'WEHI-539 ( CT-WE539)', 'NCGC00379003-03', 'NCGC00379003-04', 'NCGC00379003-09', '5-[3-[4-(Aminomethyl)phenoxy]propyl]-2-[8-[2-(2-benzothiazolyl)hydrazinylidene]-5,6,7,8-tetrahydro-2-naphthalenyl]-4-thiazolecarboxylic Acid', 'AC-35984', 'AS-16781', 'BW165875', 'HY-15607', 'EN300-19767266', '5-{3-[4-(aminomethyl)phenoxy]propyl}-2-{8-[2-(1,3-benzothiazol-2-yl)hydrazin-1-ylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-1,3-thiazole-4-carboxylic acid', 'A13005', '2070018-33-4', 'WEHI-539 hydrochloride', 'WEHI-539 HCl', '5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride', 'WEHI-539 (hydrochloride)', 'VHD01833', 'HY-15607A', 's7100', 'CS-1686', 'MS-30778', 'WEHI-539', 'WEHI-539 hydrochloride', '2070018-33-4']	583.171182	4.815790000000003	both	mcebio	pluskal_mce_1D1_I16_id
VDABVNMGKGUPEY-UHFFFAOYSA-N	VDABVNMGKGUPEY	O=C(ON1C(=O)CCC1=O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	O=C(ON1C(=O)CCC1=O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	92557-81-8	"['92557-81-8', '6-Carboxyfluorescein N-succinimidyl ester', '6-Carboxyfluorescein N-hydroxysuccinimide ester', '6-FAM SE', '6-FAM, SE', 'FAM NHS ester, 6-isomer', '6-Carboxyfluorescein-NHS', '6-Carboxyfluorescein succinimidyl ester', ""(2,5-dioxopyrrolidin-1-yl) 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate"", 'Carboxyfluorescein succinimidyl ester', ""2,5-dioxopyrrolidin-1-yl 3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-6-carboxylate"", 'MFCD00077323', '6-Carboxyfluorescein diacetate N-succinimidyl ester', 'OSu-FAM', '6-FAMSE', '6-FAM N-succinimidyl ester', 'SCHEMBL334086', 'DTXSID20376335', 'CHEBI:132203', 'VDABVNMGKGUPEY-UHFFFAOYSA-N', 'BCP14865', 'AKOS015902602', '5-carboxyfluorescein, succinimidyl ester', '6-carboxyfluorescein, succinimidyl ester', 'AS-47135', 'BP-23900', 'HY-15939', 'PD012484', 'SY240159', 'carboxyfluorescein N-hydroxysuccinimide ester', '6-CarboxyfluoresceinN-hydroxysuccinimideester', 'FT-0621012', 'F12262', '6-Carboxyfluorescein N-hydroxy succinimide ester', 'A897873', 'J-100062', 'Q4035612', 'R01-0025', '(S)-2-CYCLOPENTYLOXYCARBONYLAMINO-3,3-DIMETHYL-BUTYRICACID', ""1-[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carbonyl)oxy]pyrrolidine-2,5-dione"", ""1-[[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-6-yl)carbonyl]oxy]-2,5-pyrrolidinedione"", ""2,5-Pyrrolidinedione,1-[[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-6-yl)carbonyl]oxy]-"", '6-CFSE', '6-Carboxyfluorescein NHS ester', '6-Carboxyfluorescein succinimidyl', 'DB-079343', '92557-81-8', '6-FAM SE', '92557-81-8']"	473.074681	0.7634099999999999	missing	mcebio	pluskal_mce_1D1_I17_id
CANCTKXGRVNXFP-UHFFFAOYSA-N	CANCTKXGRVNXFP	CN(C1CCc2c(C1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1	CN(C1CCc2c(C1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1	tm30089	['tm30089', 'CAY10471', '844639-57-2', '627865-18-3', 'CAY-10471', 'TM30089 Racemate', 'CAY10471 Racemate', 'CAY 10471', 'TM-30089', 'CAY10471 racemic', '(+)-3-[[(4-FLUOROPHENYL)SULFONYL]METHYLAMINO]-1,2,3,4-TETRAHYDRO-9H-CARBAZOLE-9-ACETIC ACID', 'CAY10471 (Racemate)', 'F449K9EB2G', '844639-57-2 (racemic)', '2-[3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid', '627865-18-3 (rotation +)', '3-[[(4-fluorophenyl)sulfonyl]methylamino]-1,2,3,4-tetrahydro-9H-carbazole-9-acetic acid', '9H-Carbazole-9-acetic acid,3-[[(4-fluorophenyl)sulfonyl]methylamino]-1,2,3,4-tetrahydro-', '(+)-3-(((4-Fluorophenyl)sulfonyl)methylamino)-1,2,3,4-tetrahydro-9H-carbazole-9-acetic acid', '3-(((4-FLUOROPHENYL)SULFONYL)METHYLAMINO)-1,2,3,4-TETRAHYDRO-9H-CARBAZOLE-9-ACETIC ACID', '9H-Carbazole-9-acetic acid, 3-(((4-fluorophenyl)sulfonyl)methylamino)-1,2,3,4-tetrahydro-, (+)-', '9H-Carbazole-9-acetic acid, 3-[[(4-fluorophenyl)sulfonyl]methylamino]-1,2,3,4-tetrahydro-, (+)-', 'UNII-F449K9EB2G', 'MLS006010831', 'GTPL1905', 'CHEMBL1643768', 'SCHEMBL16558832', 'HMS3649N22', 'AKOS030530960', 'NCGC00344391-02', 'NCGC00344391-03', 'NCGC00344391-05', 'HY-13706', 'SMR004701758', 'TM 30089', 'CS-0007735', 'SR-01000946745', 'SR-01000946745-1', 'Q27075746', '2-[3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid)', 'TM30089 (Racemate)', 'tm30089', 'CAY10471 (Racemate)', '844639-57-2']	416.120606	2.397150000000001	positive	mcebio	pluskal_mce_1D1_I17_id
JLPDBLFIVFSOCC-XYXFTTADSA-N	JLPDBLFIVFSOCC	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1O	CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O	OLEANDRIN	['OLEANDRIN', '465-16-7', 'Foliandrin', 'Folinerin', 'Neriolin', 'Neriostene', 'Oleandrina', 'Anvirzel', 'Corrigen', 'Oleandrine', 'Neriol', 'UNII-II95UDU7I4', 'II95UDU7I4', 'NSC-692219', 'HSDB 3518', 'EINECS 207-361-5', 'NSC 692219', '[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate', 'CHEBI:59030', 'PBI 05204', 'PBI-05204', '[(3S,8R,9S,10S,13R,14S,16S,17R)-14-Hydroxy-3-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate', '1315607-79-4', '16beta-(Acetyloxy)-3beta-((2,6-dideoxy-3-O-methyl-L-arabino-hexopyranosyl)oxy)-14-hydroxycard-20-(22)-enolide', 'Card-20(22)-enolide, 16-(acetyloxy)-3-((2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta,16beta)-', '(3beta,16beta)-16-(Acetyloxy)-3-((2,6-dideoxy-3-O-methyl-L-arabino-hexopyranosyl)oxy)-14-hydroxy card-20(22)-enolide', '(3beta,5beta,16beta)-16-acetoxy-3-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide', 'Card-20(22)-enolide, 16-(acetyloxy)-3-((2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy)-14-hydroxy-, (3-beta,5-beta,16-beta)-', 'Oleandrina [Spanish]', 'DTXSID40861950', 'Folinevin', '(3beta,5beta,16beta)-16-acetoxy-3-((2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide', 'OLEANDRIN [MI]', 'Oleandrigenin oleandroside', 'OLEANDRIN [WHO-DD]', 'SCHEMBL25049', 'Oleandrin (PBI-05204)', 'CHEMBL4285883', 'Oleandrin, >=98% (HPLC)', 'GTPL12618', 'DTXCID401474666', 'PBI05204', 'BDBM50465465', 's6918', 'AKOS032430539', 'CS-5505', 'DB12843', '(3 beta,16 beta)-16-(acetyloxy)-3-((2,6-dideoxy-3-O-methyl-L-arabino-hexopyranosyl)oxy)-14-hydroxy card-20(22)-enolide', '16beta-Acetoxy-3beta-(2,6-dideoxy-3-O-methyl-L-arabino-hexopyranosyloxy)-14-hydroxycard-20(22)-enolide', 'HY-13719', 'MS-30375', '(3beta,5beta,16beta)-16-(Acetyloxy)-3-', 'PBI-05204 (mixture of botanical compounds)', 'C19987', 'Q411532', 'CARD-20(22)-ENOLIDE, 16-(ACETYLOXY)-3-((2,6-DIDEOXY-3-O-METHYL-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.,16.BETA.)-', 'STL565781', '(3beta,5beta,16beta)-16-(acetyloxy)-3-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide', 'OLEANDRIN', 'Oleandrin', '465-16-7']	576.329833	3.681000000000003	both	mcebio	pluskal_mce_1D1_I17_id
RZUOCXOYPYGSKL-GOSISDBHSA-N	RZUOCXOYPYGSKL	Cn1nccc1Nc1nccc(-c2cc(=O)n(C(CO)c3cc(F)c(Cl)cc3)cc2)n1	Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1	Ravoxertinib	['Ravoxertinib', 'GDC-0994', '1453848-26-4', 'GDC0994', '(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one', 'RG-7842', 'Ravoxertinib [INN]', 'Ravoxertinib [USAN]', 'R6AXV96CRH', '1-[(1S)-1-(4-CHLORO-3-FLUOROPHENYL)-2-HYDROXYETHYL]-4-{2-[(2-METHYLPYRAZOL-3-YL)AMINO]PYRIMIDIN-4-YL}PYRIDIN-2-ONE', '(S)-1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methyl-5-pyrazolyl)amino]-4-pyrimidyl]-2(1H)-pyridone', '1-((1S)-1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)-4-pyrimidinyl)-2(1H)-pyridinone', '1-((1S)-1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin- 4-yl)pyridin-2(1H)-one', '1-[(1~{s})-1-(4-Chloranyl-3-Fluoranyl-Phenyl)-2-Oxidanyl-Ethyl]-4-[2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]pyridin-2-One', '1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one', '2(1H)-Pyridinone, 1-((1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)-4-pyrimidinyl)-', '6QB', 'UNII-R6AXV96CRH', 'Ravoxertinib (USAN/INN)', 'Ravoxertinib [USAN:INN]', 'Ravoxertinib(GDC0994)?', 'Ravoxertinib (GDC-0994)', '(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-(1-methyl-1H-pyrazol-5-ylamino)pyrimidin-4-yl)pyridin-2(1H)-one', 'RAVOXERTINIB [WHO-DD]', 'GTPL9229', 'CHEMBL3544964', 'SCHEMBL15245531', 'RZUOCXOYPYGSKL-GOSISDBHSA-N', 'BDBM120095', 'BCP09668', 'EX-A1614', 'MFCD28143918', 'NSC781343', 'NSC800104', 'RG7842', 's7554', 'AKOS027252126', 'CCG-269131', 'CS-3704', 'DB15281', 'NSC-781343', 'NSC-800104', 'example 39 [WO2013130976]', 'NCGC00386401-02', 'AC-33149', 'AS-55994', 'HY-15947', 'D11285', 'US8697715, 39', 'Q27077782', '(S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-Me-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one', '1-[(1S)-1-(4-chloro-3-fluoro-phenyl)-2-hydroxy-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one', '1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-{2-[(1-methyl-1H-pyrazol-5-yl)amino]pyrimidin-4-yl}-1,2-dihydropyridin-2-one', 'J3.611.606D', 'Ravoxertinib', 'Ravoxertinib', '1453848-26-4']	440.11638	2.860540000000001	both	mcebio	pluskal_mce_1D1_I17_id
GZUITABIAKMVPG-UHFFFAOYSA-N	GZUITABIAKMVPG	O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2	O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2	raloxifene	['raloxifene', '84449-90-1', 'Keoxifene', 'Raloxifenum', 'Raloxifeno', 'Raloxifenum [Latin]', 'Raloxifeno [Spanish]', 'Pharoxifene', 'Raloxiphene', 'Eviden', 'Raxeto', 'LY 139481', 'LY-139481', 'CCRIS 7129', 'HSDB 7460', 'UNII-YX9162EO3I', 'NSC-747974', 'CHEBI:8772', 'YX9162EO3I', 'DTXSID3023550', 'CHEMBL81', '(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone', 'J22.982B', '(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone', 'Keoxifene; LY 139481;', 'Methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)-', 'DTXCID803550', 'Raloxifene (INN)', 'Raloxifenum (Latin)', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone', '2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol', 'NSC 747974', 'RALOXIFENE [INN]', 'Raloxifene [INN:BAN]', '2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethoxy]phenyl}carbonyl)-1-benzothiophen-6-ol', 'Methanone, [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-', 'NCGC00015889-05', 'CAS-82640-04-8', 'Raloxifene, 6', '(6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl)(4-(2-piperidin-1-ylethoxy)phenyl)methanone', '[2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone', '[2-(4-hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[(2-piperidin-1-ylethyl)oxy]phenyl}methanone', 'Eviden (TN)', 'Raxeto (TN)', 'LY139481', 'RALOXIFENE [MI]', '(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1- piperidinyl)ethoxy)phenyl)methanone', 'Prestwick0_000862', 'Prestwick1_000862', 'Prestwick2_000862', 'Prestwick3_000862', 'Lopac-R-1402', 'RALOXIFENE [HSDB]', 'RALOXIFENE [VANDF]', 'SCHEMBL6144', 'RALOXIFENE [WHO-DD]', 'Lopac0_001051', 'BSPBio_000903', 'KBioGR_002361', 'KBioSS_002364', 'BIDD:ER0216', 'BIDD:GT0795', 'SPBio_002824', 'BPBio1_000995', 'GTPL2820', 'BDBM19441', 'KBio2_002361', 'KBio2_004929', 'KBio2_007497', 'KBio3_002840', 'G03XC01', 'cid_11071264', 'cMAP_000032', 'HMS2089F06', 'HMS3742O11', 'BCP09772', 'Tox21_202603', 'MFCD00866415', 'NSC747974', 'NSC761389', 's5781', 'AKOS015896267', 'AC-8399', 'CCG-205128', 'DB00481', 'NSC-761389', 'SDCCGSBI-0051021.P003', '[6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone', 'MRF-0000684', 'SMP2_000095', 'NCGC00015889-01', 'NCGC00015889-02', 'NCGC00015889-04', 'NCGC00015889-06', 'NCGC00015889-07', 'NCGC00015889-08', 'NCGC00015889-10', 'NCGC00015889-22', 'NCGC00092353-02', 'NCGC00092353-04', 'NCGC00260151-01', '[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone', 'AS-35086', 'HY-13738', 'SBI-0051021.P002', 'CAS-84449-90-1', 'CS-0007764', 'FT-0674305', 'NS00005279', 'EN300-58333', 'VU0155042-3', 'C07228', 'D08465', 'A916152', 'Q425223', 'BRD-K63828191-003-11-5', '6-hydroxy-2-(4-hydoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydoxyphenyl)-3[-4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-Hydroxy-2-(4-Hydroxyphenyl)-3-[4(2-Piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]-thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2piperidinoethoxy)-benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3[-4-(2-piperidinoethoxy)benzoyl]benzo [b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3[-4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3[-4-(2piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hyroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '(6-Hydroxy-2-(4-hydroxyphenyl)-benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone', '[2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl] [4-[2-(1-piperidinyl)ethoxy]phenyl]methanone; Raloxifeno', '[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thiophen-3-yl]-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-methanone', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)benzo-[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl]-[4-[2-(1-piperidinyl)ethoxy]phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl]-[4-[2-(1piperidinyl)ethoxy]phenyl]methanone', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone; Keoxifene; LY 139481; Raloxifene; [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone', '6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl 4-[2-(1-piperidinyl)ethoxy]phenyl methanone', '82640-04-8', 'Raloxifene (hydrochloride)', 'RALOXIFENE HYDROCHLORIDE', 'Raloxifene Hcl', 'Evista', 'Keoxifene hydrochloride', '(6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone hydrochloride', 'Optruma', 'Raloxifene Teva', 'LY 156758', 'LY156758', 'LY-156758', 'NSC-706725', '2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethoxy]phenyl}carbonyl)-1-benzothiophen-6-ol hydrochloride', 'DTXSID1034181', 'CHEBI:50740', 'Evista (Raloxifene Hydrochloride)', '4F86W47BR6', '6-Hydroxy-2-(p-hydroxyphenyl)benzo(b)thien-3-yl-p-(2-piperidinoethoxy)phenyl ketone, hydrochloride', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride', 'DTXCID9014181', 'C28H28ClNO4S', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride', 'SMR000058508', 'Raloxifene hydrochloride [USAN]', 'C28H27NO4S.HCl', 'Loxifen', 'UNII-4F86W47BR6', 'SR-01000076102', 'CDT-Raloxifene', 'Raloxifene cloridrato', 'Evista (TN)', 'MFCD01938233', 'Prestwick_1035', 'Raloxifene hydrochloride [USAN:USP]', 'Methanone, hydrochloride', 'Cloridrato de Raloxifeno', 'Clorhidrato de raloxifeno', 'Chlorhydrate de raloxifene', 'LY139481 hydrochloride', 'LY156758 hydrochloride', 'CHEMBL1116', 'SCHEMBL19077', 'MLS000859902', 'MLS001332533', 'MLS001332534', 'MLS002222293', 'Raloxifene hydrochloride, solid', 'Evista, Raloxifene hydrochloride', 'Raloxifene hydrochloride- Bio-X', 'LY156758 (Keoxifene) HCl', 'LY-139481 HCl', 'HMS1570N05', 'Pharmakon1600-01505622', 'AMY23426', 'BCP05713', 'Raloxifene hydrochloride (JAN/USP)', 'Tox21_110255', 'Tox21_302369', 'Tox21_501051', 'HB2509', 'HY-13738A', 'NSC706725', 'NSC759285', 'RALOXIFENE HYDROCHLORIDE [MI]', 's1227', 'RALOXIFENE HYDROCHLORIDE [JAN]', 'AKOS008131940', 'Tox21_110255_1', 'AC-8390', 'CCG-213497', 'CS-1775', 'DS-2162', 'KS-1102', 'LP01051', 'NC00665', 'NSC 706725', 'NSC 759285', 'NSC-759285', 'RALOXIFENE HYDROCHLORIDE [MART.]', 'RALOXIFENE HYDROCHLORIDE [VANDF]', 'NCGC00015889-03', 'NCGC00015889-11', 'NCGC00092353-01', 'NCGC00092353-03', 'NCGC00094334-01', 'NCGC00094334-02', 'NCGC00255153-01', 'NCGC00261736-01', 'RALOXIFENE HYDROCHLORIDE [USP-RS]', 'RALOXIFENE HYDROCHLORIDE [WHO-DD]', '2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol hydrochloride', 'BR164310', 'Methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)-, hydrochloride', 'Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-,hydrochloride (1:1)', 'RALOXIFENE HYDROCHLORIDE [EMA EPAR]', 'EU-0101051', 'FT-0630912', 'R0109', 'SW197106-5', 'EN300-52517', 'RALOXIFENE HYDROCHLORIDE [ORANGE BOOK]', 'D02217', 'R 1402', 'RALOXIFENE HYDROCHLORIDE [EP MONOGRAPH]', 'RALOXIFENE HYDROCHLORIDE [USP IMPURITY]', 'RALOXIFENE HYDROCHLORIDE [USP MONOGRAPH]', 'A840401', 'Q-201656', 'SR-01000076102-2', 'SR-01000076102-9', 'Q27122215', 'Z754931262', '(6-OXO-1,6-DIHYDRO-PYRIDAZIN-3-YLOXY)-ACETICACID', 'Raloxifene hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Raloxifene Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Raloxifene hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)-(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone hydrochloride', '(6-OH-2-(4-OH-Ph)benzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)Ph)methanone hydrochloride', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone hydrochloride', '[6-hydroxy-2-(4-hydroxyphenyl)-benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone hydrochloride', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo [b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone hydrochloride', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone hydrochloride', '[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone, monohydrochloride', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone Hydrochloride', '[6-hydroxy-2[4-hydroxyphenyl)benzo [b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride', '[6-hydroxy-2[4-hydroxyphenyl)benzo [b]thien3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride', '[6-hydroxy-2[4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride', '1-[2-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]carbonyl}phenoxy)ethyl]piperidinium chloride', '6-hydroxy-2-(4-hydroxyphenyl)-3-[ 4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]-benzo[b]-thiophene hydrochloride', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]-benzo[b]thiophene hydrochloride', '6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl 4-[2-(1-piperidinyl)ethoxy]phenyl methanone hydrochloride', '6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl 4-[2-(1-piperidinyl)ethoxy]phenyl ketone hydrochloride', '6-HYDROXY-2-(P-HYDROXYPHENYL)BENZO(.BETA.)THIEN-3-YL-P-(2-PIPERIDINOETHOXY)PHENYL KETONE, HYDROCHLORIDE', 'METHANONE, (6-HYDROXY-2-(4-HYDROXYPHENYL)BENZO(.BETA.)THIEN-3-YL)(4-(2-(1-PIPERIDINYL)ETHOXY)PHENYL)-, HYDROCHLORIDE', 'Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-, hydrochloride (1:1)', 'Raloxifene hydrochloride for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Keoxifene (hydrochloride); LY156758; LY139481 (hydrochloride)', 'raloxifene', 'Raloxifene (hydrochloride)', '82640-04-8']	473.166079	3.7701100000000025	both	mcebio	pluskal_mce_1D1_I17_id
KEDQCFRVSHYKLR-UHFFFAOYSA-N	KEDQCFRVSHYKLR	COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1	COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1	Zatebradine	['Zatebradine', '85175-67-3', 'Zatebradine [INN]', '3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one', 'UL-FS49', 'CHEMBL69679', 'TV27RY5876', 'UL-FS-49 (free base);UL-FS-49CL (free base)', 'Zatebradina', 'Zatebradinum', 'Zatebradinum [INN-Latin]', 'Zatebradina [INN-Spanish]', '3-(3-((3,4-Dimethoxyphenethyl)(methyl)amino)propyl)-7,8-dimethoxy-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one', 'Zatabradine', 'UNII-TV27RY5876', 'UL-FS-49 free base', 'ZATEBRADINE [MI]', 'UL-FS-49CL free base', 'SCHEMBL295751', 'GTPL2358', 'DTXSID1048413', 'CHEBI:93613', 'KEDQCFRVSHYKLR-UHFFFAOYSA-N', 'BCP16190', 'BDBM50326988', 'HY-13422A', 'MFCD00867014', 'Benzenesulfonamide,5-amino-2-methyl-', 'AKOS030213235', 'CS-3620', '3-(3-((3,4-Dimethoxyphenethyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one', 'MS-28329', 'FT-0729624', 'F85097', 'A914810', 'BRD-K92446736-003-01-4', 'Q27089283', '1-[7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-on-3-yl]-3-[N-methyl-N-(2-{3,4-dimethoxy-phenyl}-ethyl)-amino]-propane', '1-[7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-on-3-yl]-3-[N-methyl-N-(2-{3,4-dimethoxy-phenyl}ethyl)-amino]-propane', '125846-52-8', '3-(3-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-benzo[d]azepin-2-one', 'UL-FS-49 (free base); UL-FS-49CL (free base)', 'Zatebradine', 'Zatebradine', '85175-67-3']	456.262422	1.1990300000000016	positive	mcebio	pluskal_mce_1D1_I17_id
YGCODSQDUUUKIV-UHFFFAOYSA-N	YGCODSQDUUUKIV	Nc1nc2c(ccc(Cl)c2)o1	Nc1nc2c(ccc(Cl)c2)o1	Zoxazolamine	['Zoxazolamine', '61-80-3', '2-Amino-5-chlorobenzoxazole', '5-chlorobenzo[d]oxazol-2-amine', 'Contrazole', 'Flexin', '5-Chloro-1,3-benzoxazol-2-amine', 'Deflexol', 'Zoxine', '2-Benzoxazolamine, 5-chloro-', 'Flexilon', 'Zoxamin', 'McN-485', '5-Chloro-2-benzoxazolamine', 'USAF MA-12', 'NSC 24995', 'Zoxamine', 'Miazol', 'Uri-boi', 'BENZOXAZOLE, 2-AMINO-5-CHLORO-', 'CHEBI:35053', 'AI3-63120', 'MFCD00005770', 'NSC-24995', '2-Amino-5-chlorobenzoxazole (Zoxazolamine)', 'MLS002639033', 'DTXSID1045245', '9DOW362Q29', 'MMV003270', 'CAS-61-80-3', 'NCGC00016280-02', 'DTXCID9025245', 'Zossazolamina [DCIT]', 'Zossazolamina', 'Zoxazolamina', 'Zoxazolaminum', 'Zoxazolaminum [INN-Latin]', 'Zoxazolamina [INN-Spanish]', 'SMR001233162', 'SR-05000001893', 'EINECS 200-519-4', 'Zoxazolamine [INN:BAN:NF]', 'UNII-9DOW362Q29', 'Prestwick_897', 'Spectrum_001749', 'SpecPlus_000767', 'Prestwick0_000328', 'Prestwick1_000328', 'Prestwick2_000328', 'Prestwick3_000328', 'Spectrum2_000771', 'Spectrum3_001663', 'Spectrum4_000624', 'Spectrum5_001390', 'ZOXAZOLAMINE [MI]', 'ZOXAZOLAMINE [INN]', '5-Chlorobenzoxazol-2-ylamine', 'BSPBio_000335', 'BSPBio_003445', 'KBioGR_001208', 'KBioSS_002229', '2-amino-5--chlorobenzoxazole', 'MLS002153778', 'DivK1c_006863', 'SCHEMBL251567', 'SPECTRUM1504216', 'SPBio_000842', 'SPBio_002256', '5-chloro-benzooxazol-2-ylamine', 'BPBio1_000369', 'CHEMBL472566', 'GTPL2327', 'BCBcMAP01_000023', 'KBio1_001807', 'KBio2_002229', 'KBio2_004797', 'KBio2_007365', 'KBio3_002665', 'WLN: T56 BN DOJ CZ HG', 'HMS1569A17', 'HMS1922F21', 'HMS2093C16', 'HMS2096A17', 'HMS2234O12', 'HMS3371M19', 'HMS3652N17', 'HMS3713A17', 'HMS3885P11', 'Pharmakon1600-01504216', '2-amino-5-chloro-1,3-benzoxazole', 'HY-B1307', 'NSC24995', '2(3H)-Benzoxazolimine, 5-chloro-', '2-Amino-5-chlorobenzoxazole, 97%', 'Tox21_110346', 'BDBM50127011', 'CCG-40150', 'NSC758690', 's4233', '5-Chloro-1,3-benzoxazol-2-amine #', 'AKOS001063493', 'Tox21_110346_1', 'NSC-758690', '1-PHENYL-2-TRIMETHOXYSILYLETHENE', 'SMP1_000323', 'NCGC00016280-01', 'NCGC00016280-03', 'NCGC00016280-04', 'NCGC00016280-05', 'NCGC00016280-07', 'NCGC00016280-11', 'NCGC00095114-01', 'NCGC00095114-02', 'NCGC00095114-03', 'NCGC00095114-04', 'SY005590', 'TS-02286', 'SBI-0052854.P002', 'AB00053350', 'CS-0013070', 'NS00015307', 'SW197017-3', 'EN300-13203', 'AB00053350_09', 'AB00053350_10', 'A833426', 'J-517385', 'SR-05000001893-1', 'SR-05000001893-3', 'SR-05000001893-7', 'BRD-K66353228-001-04-7', 'BRD-K66353228-001-05-4', 'BRD-K66353228-001-08-8', 'Q27089301', 'Z89267039', 'InChI=1/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10', '36R', 'STL290662', 'DB-027769', 'Zoxazolamine', 'Zoxazolamine', '61-80-3']	168.00904	1.2543700000000002	positive	mcebio	pluskal_mce_1D1_I17_id
ILKJAFIWWBXGDU-MOGDOJJUSA-N	ILKJAFIWWBXGDU	CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	amcinonide	"['amcinonide', '51022-69-6', 'Cyclocort', 'Amcinonidum', 'CL-34699', 'Amcinonido', 'Visderm', 'amcinonida', 'Triamcinolonacetatcyclopentanonid', 'CL 34699', 'Amcinonidum [INN-Latin]', 'Amcinonido [INN-Spanish]', 'DTXSID6045905', 'UNII-423W026MA9', 'CHEBI:31199', 'EINECS 256-915-2', '423W026MA9', 'NSC-758620', 'MLS000028656', '9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with cyclopentanone, 21-acetate', 'DTXCID4025905', '1,4-Pregnadiene-2,20-dione-16,17-cyclopentylidenedioxy-9-fluoro-11,21-dihydroxy-21-acetate', 'NSC 758620', '19alpha-Fluor-11beta,21-dihydroxy-16alpha,17alpha-(tetramethylen)methylendioxy-1,4-pregnadien-3,20-dion 21-acetat', 'Amcinonide [USAN:USP:INN:BAN:JAN]', 'SMR000058920', 'Amcinonidum (INN-Latin)', 'Amcinonido (INN-Spanish)', 'AMCINONIDE (MART.)', 'AMCINONIDE [MART.]', 'AMCINONIDE (USP-RS)', 'AMCINONIDE [USP-RS]', ""[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxoethyl] acetate"", ""[2-[(4R,8S,9S,11S,12R,13S)-12-Fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxoethyl] acetate"", '16alpha,17alpha-(cyclopentane-1,1-diyldioxy)-9-fluoro-11beta-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-16,17-(cyclopentylidenebis(oxy))-9-fluoro-11-hydroxy-, (11beta,16alpha)-', 'AMCINONIDE (USP MONOGRAPH)', 'AMCINONIDE [USP MONOGRAPH]', 'Amcinonide (USAN:USP:INN:BAN:JAN)', 'Cyclocort (TN)', ""2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate"", 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-16,17-[cyclopentylidenebis(oxy)]-9-fluoro-11-hydroxy-, (11.beta.,16.alpha.)-', 'Amcinonide (JAN/USP/INN)', 'NCGC00095071-01', 'PREGNA-1,4-DIENE-3,20-DIONE, 21-(ACETYLOXY)-16,17-(CYCLOPENTYLIDENEBIS(OXY))-9-FLUORO-11-HYDROXY-, (11.BETA.,16.ALPHA.)-', 'triamcinolone 16,17-cyclopentylidenedioxy-21-acetate', 'AMCINONIDE [MI]', 'AMCINONIDE [INN]', 'AMCINONIDE [JAN]', 'Opera_ID_1472', 'AMCINONIDE [USAN]', 'AMCINONIDE [VANDF]', 'SCHEMBL4720', 'AMCINONIDE [WHO-DD]', 'MLS001146959', 'MLS001333715', 'MLS002695893', 'Amcinonide, analytical standard', 'GTPL7060', 'AMCINONIDE [ORANGE BOOK]', 'CHEMBL1200732', 'D07AC11', 'ILKJAFIWWBXGDU-MOGDOJJUSA-N', 'HMS2235K23', 'HMS3715D11', 'AMY38534', 'HY-B1197', 'Tox21_111411', 's5671', 'AKOS015961167', 'CCG-221135', 'CS-4805', 'DB00288', 'NCGC00021193-03', 'AC-13190', 'MS-29335', 'CAS-51022-69-6', 'D01387', 'EN300-19651692', 'SR-01000003161', 'Q4742041', 'SR-01000003161-2', 'BRD-K13960744-001-09-7', 'Amcinonide, United States Pharmacopeia (USP) Reference Standard', '5,6-dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-indolehydrochloride', ""2-((6a'S,6b'R,7'S,8a'S,8b'S,11a'R,12a'S,12b'S)-6b'-fluoro-7'-hydroxy-6a',8a'-dimethyl-4'-oxo-2',4',6a',6b',7',8',8a',8b',11a',12',12a',12b'-dodecahydro-1'H-spiro[cyclopentane-1,10'-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxole]-8b'-yl)-2-oxoethyl acetate"", '(11?,16?)-21-(Acetyloxy)-16,17-[cyclopentylidenebis(oxy)]-9-fluoro-11-hydroxypregna-1,4-diene-3,20-dione', 'amcinonide', 'Amcinonide', '51022-69-6']"	502.236682	3.5238000000000023	both	mcebio	pluskal_mce_1D1_I17_id
UOWZUVNAGUAEQC-UHFFFAOYSA-N	UOWZUVNAGUAEQC	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1	Tiratricol	"['Tiratricol', '51-24-1', ""3,3',5-TRIIODOTHYROACETIC ACID"", 'Triac', 'Triiodothyroacetic acid', 'Teatrois', 'Tiratricolum', 'Tiracana', '2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid', 'Tiratricol [INN]', 'T3-acetic acid', ""3',3,5-Triiodothyroacetic acid"", ""3,3',5-Triiodo Thyroacetic Acid"", 'Benzeneacetic acid, 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-', '2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid', 'NSC-759294', ""3,5,3'-triiodothyroacetate"", 'CHEMBL41632', '29OQ9EU4R1', '4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodobenzeneacetic acid', 'DTXSID2045232', 'Triacana', 'Tiratricol (INN)', 'MFCD00055931', 'CAS-51-24-1', 'NCGC00016227-01', '[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid', ""Tiratricol, 3,3',5-triiodothyroacetic acid"", '[4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID', 'DTXCID0025232', '(4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid', '[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic Acid (Triiodothyroacetic Acid)', '4HY', 'SMR000058684', 'SR-01000003135', 'Tiratricolum [INN-Latin]', 'UNII-29OQ9EU4R1', 'Emcitate', 'Nidolin', 'Triax', 'Tiracana (TN)', 'Prestwick_439', 'EINECS 200-086-1', '1nq0', 'TIRATRICOL [MI]', '2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid', 'Prestwick0_000202', 'Prestwick1_000202', 'Prestwick2_000202', 'Prestwick3_000202', 'Triiodothyroacetic acid, 3', 'TIRATRICOL [MART.]', 'TIRATRICOL [WHO-DD]', 'REGID_for_CID_5803', 'SCHEMBL25149', 'BSPBio_000183', 'MLS000028613', 'MLS006010657', 'SPBio_002104', '3,3,5-triiodothyroacetic acid', 'BPBio1_000203', 'GTPL2637', 'BDBM18862', 'CHEBI:40021', '4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylacetic acid', 'HMS1568J05', 'HMS2095J05', 'HMS3264A05', 'HMS3652J07', 'HMS3712J05', 'Pharmakon1600-01506047', 'AMY33311', 'BCP07182', 'HY-B1201', 'Tox21_110317', 'Tox21_303544', 'NSC759294', 's4185', '3,3,5-TRIIODOTHYROACETICACID', 'AKOS015951178', 'CCG-213970', 'CS-4829', 'DB03604', 'NSC 759294', 'T3-ACETIC ACID [USP IMPURITY]', 'NCGC00016227-02', 'NCGC00016227-03', 'NCGC00016227-04', 'NCGC00016227-05', 'NCGC00016227-06', 'NCGC00016227-07', 'NCGC00016227-08', 'NCGC00257371-01', 'AS-15930', ""3,3',5-Triiodothyroacetic acid, >=90%"", 'SBI-0207015.P001', ""3,3',5-Triiodothyroacetic acid, free acid"", 'FT-0675568', 'NS00015686', 'SW196661-4', 'T3878', 'TRIIODOTHYROACETIC ACID [USP IMPURITY]', 'D07214', 'LEVOTHYROXINE SODIUM IMPURITY [USP IMPURITY]', 'LIOTHYRONINE SODIUM IMPURITY C [EP IMPURITY]', 'Q7809151', 'SR-01000003135-2', 'SR-01000003135-3', 'BRD-K61236135-001-03-3', 'LEVOTHYROXINE SODIUM IMPURITY C [EP IMPURITY]', '3,3 inverted exclamation marka,5-Triiodothyroacetic acid', '[(4-hydroxy-3-iodo-4-phenoxy)-3,5-diiodophenyl]acetic acid', '2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)aceticacid', 'Levothyroxine sodium impurity, triiodothyroacetic acid, or t3-acetic acid-', ""3,3',5'-Triiodothyroacetic acid"", 'Tiratricol', 'Tiratricol', '51-24-1']"	621.763503	3.183460000000001	negative	mcebio	pluskal_mce_1D1_I17_id
AZJUFRDUYTYIHV-NKFKGCMQSA-N	AZJUFRDUYTYIHV	CC(=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N	C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N	Bentiamine	['Bentiamine', 'Dibenzoyl thiamine', 'Dibenzoylthiamine', '299-88-7', 'Bentiamine [INN]', 'O,S-Dibenzoylthiamine', 'O,S-Bis(benzoyl)thiamine disulfide', '4-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-3-(benzoylthio)pent-3-en-1-yl benzoate', '8PUY50JWLU', 'Bentiamine (INN)', 'N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide O,S-dibenzoate', 'Bentiamina', 'Bentiaminum', 'Bentiaminum [INN-Latin]', 'Bentiamina [INN-Spanish]', 'Benzenecarbothioic acid, S-(2-(((4-amino-2-methyl-5-pyrimidinyl)methyl)formylamino)-1-(2-(benzoyloxy)ethyl)-1-propenyl) ester', 'Benzoic acid, thio-, S-ester with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide benzoate (ester)', 'CCRIS 1339', 'EINECS 206-084-7', 'UNII-8PUY50JWLU', 'Thiamine, O,S-dibenzoyl-,', 'Bentiamin', 'Bentiamine?', 'Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propenyl] ester', 'Benzoic acid, thio-, S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide benzoate (ester)', 'N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide O,S-dibenzoate', 'O,S-Dibenzoyl thiamine', 'Thiamine, O,S-dibenzoyl-', 'BENTIAMINE [WHO-DD]', 'MLS006011350', 'SCHEMBL1231004', 'DTXSID7043827', 'AZJUFRDUYTYIHV-NKFKGCMQSA-N', 'CHEBI:194283', 'HY-B2212', 'AKOS027320992', 'CS-7869', '[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate', 'BS-16814', 'LS-15139', 'SMR001824965', 'D0151', 'NS00028822', 'D09200', 'D81858', 'Q27270868', '[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-ormylamino]-3-benzoylsulanylpent-3-enyl] benzoate', '4-[[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino]-3-(benzoylsulfanyl)-3-pentenyl benzoate #', 'Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl] ester', 'Benzoic acid, thio-, S-ester with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide benzoate', 'MFCD00867787', 'Bentiamine', 'Dibenzoyl Thiamine', '299-88-7']	490.167476	3.7783700000000016	positive	mcebio	pluskal_mce_1D1_I17_id
NWPRCRWQMGIBOT-UHFFFAOYSA-N	NWPRCRWQMGIBOT	Cn1c(=O)c2c(ncn2CCO)n(C)c1=O	Cn1c(=O)c2c(ncn2CCO)n(C)c1=O	ETOFYLLINE	"['ETOFYLLINE', '519-37-9', '7-(2-Hydroxyethyl)theophylline', 'Aethophyllinum', 'Oxyphylline', 'Cordalin', 'Frekaphyllin', 'Soluphylline', 'Phyllocormin N', 'Ascorphylline', 'Dilaphyllin', 'Oxytheonyl', 'Oxyethyltheophylline', 'Sklerodormal', 'Bio-phylline', 'Corophyllin-N', 'Oxphylline (amido)', '1,3-Dimethyl-7-(2-hydroxyethyl)xanthine', '7-Theophyllineethanol', '7-hydroxyethyltheophylline', 'Oxyphyllin', '7-(Hydroxyethyl)theophylline', 'Hydroxyethyl theophylline', 'Theophylline, 7-(2-hydroxyethyl)-', '7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'Oxyaethyltheophyllin', 'Hydroxyethyltheophylline', '7-(2-Hydroxyethyl)-1,3-dimethylxanthine', 'NSC 113373', 'BETA-HYDROXYETHYL THEOPHYLLINE', 'Doxophylline metabolite m4', '7-(2-Hydroxyethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'CHEMBL699', 'NSC-113373', '7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione', '1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-', '3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione', 'MLS000115542', 'DTXSID5023031', ""7-(2'-Hydroxyethyl)theophylline"", 'KT-200G', 'L164909TBI', 'Etofylline (INN)', '7-(.beta.-Hydroxyethyl)theophylline', '7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'MFCD00055055', 'NCGC00016479-06', 'Oxyetophyllinum', 'CAS-519-37-9', 'SMR000058179', 'ETOFYLLINE [INN]', 'Etofillina [DCIT]', 'DTXCID603031', 'Etofillina', 'Etofyllinum', 'Oxphylline', 'Etofilina', 'Etofylline [INN:BAN]', 'Etofilina [INN-Spanish]', 'Etofyllinum [INN-Latin]', 'Oxyaethyltheophyllin [German]', 'BRN 0251760', 'EINECS 208-269-8', 'UNII-L164909TBI', 'Oxyphyllin (TN)', 'Prestwick_210', 'Spectrum_000319', '7-(beta-HYDROXYETHYL)-THEOPHYLLINE', 'ETOFYLLINE [MI]', 'Opera_ID_628', 'B-hydroxyethyltheophylline', 'Prestwick0_000172', 'Prestwick1_000172', 'Prestwick2_000172', 'Prestwick3_000172', 'Spectrum2_001819', 'Spectrum3_001711', 'Spectrum4_000179', 'Spectrum5_001332', 'ChemDiv2_005108', 'Cambridge id 6649214', 'ETOFYLLINE [MART.]', 'ETOFYLLINE [WHO-DD]', 'BSPBio_000063', 'BSPBio_003322', 'KBioGR_000697', 'KBioSS_000799', '5-26-14-00038 (Beilstein Handbook Reference)', 'MLS000069731', 'BIDD:GT0586', 'DivK1c_000052', 'SCHEMBL149271', 'SPECTRUM2300357', 'SPBio_001837', 'SPBio_001984', '7-(b-Hydroxyethyl)theophylline', 'BPBio1_000071', 'ETOFYLLINE [EP IMPURITY]', 'BCBcMAP01_000126', 'CHEBI:94764', 'HMS500C14', 'KBio1_000052', 'KBio2_000799', 'KBio2_003367', 'KBio2_005935', 'KBio3_002542', 'NINDS_000052', 'HMS1383I04', 'HMS1568D05', 'HMS2095D05', 'HMS2235K09', 'HMS3370P21', 'HMS3712D05', 'Etofylline 1.0 mg/ml in Methanol', 'HY-B1209', 'Tox21_110447', 'BDBM50025585', 'CCG-39731', 'NSC113373', 's5029', '7-( beta -Hydroxyethyl)-theophylline', 'AKOS000121416', 'Tox21_110447_1', 'CS-4837', 'GS-6113', 'IDI1_000052', 'IDI1_003823', 'SMP1_000162', '7-(beta-Hydroxyethyl)theophylline, solid', 'NCGC00016479-01', 'NCGC00016479-02', 'NCGC00016479-03', 'NCGC00016479-04', 'NCGC00016479-05', 'NCGC00016479-07', 'NCGC00016479-08', 'NCGC00016479-09', 'NCGC00016479-11', 'NCGC00022341-03', 'NCGC00022341-04', 'NCGC00178140-01', 'NCGC00178140-02', 'AB00052458', 'FT-0668429', 'NS00008663', 'THEOPHYLLINE IMPURITY F [EP IMPURITY]', 'WLN: T56 BN DN FNVNVJ B2Q F1 H1', 'DIPROPHYLLINE IMPURITY C [EP IMPURITY]', 'EN300-21180', 'D07933', 'H10495', 'A828855', 'SR-01000000166', '7-(2-hydroxyethyl)-1,3-dimethyl-purine-2,6-dione', 'Q3733837', 'SR-01000000166-3', 'W-109548', 'BRD-K83064458-001-05-7', 'THEOPHYLLINE MONOHYDRATE IMPURITY F [EP IMPURITY]', 'Z104493598', 'Etofylline, European Pharmacopoeia (EP) Reference Standard', '1H-Purine-2, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-', '7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione', '7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #', 'STK970528', '7-(β-Hydroxyethyl)theophylline', 'ETOFYLLINE', 'Etofylline', '519-37-9']"	224.09094	-0.2026400000000001	positive	mcebio	pluskal_mce_1D1_I18_id
JZRWCGZRTZMZEH-UHFFFAOYSA-N	JZRWCGZRTZMZEH	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	thiamine	['thiamine', 'thiamin', 'vitamin B1', 'Aneurin', 'Antiberiberi factor', 'Thiamine ion', 'thiaminium', 'Betaxin', '70-16-6', 'thiamine(1+)', 'Biamine', 'thiamine(1+) ion', 'CHEBI:18385', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'Thiamine (Vit B1)', '3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM', '4ABT0J945J', 'VIB', 'THD', 'Thiaminum (INN-Latin)', 'Tiamina (INN-Spanish)', 'UNII-X66NSO3N35', 'CCRIS 5823', 'HSDB 220', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium', 'DTXSID2023648', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-', '[3H]thiamine', '[3H]-thiamine', 'Vitamin B 1', 'NSC36226', '[3H]vitamin B1', 'EINECS 200-425-3', 'vitaminum b1', '1sbr', '3rlb', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'ThOH', 'Vit B1', 'Thiamine HCL 100 mg', 'Prestwick0_000631', 'Prestwick1_000631', 'Prestwick2_000631', 'Prestwick3_000631', 'bmse000274', 'TimTec1_000613', 'CHEMBL1547', 'THIAMIN; VITAMIN B1', 'UNII-4ABT0J945J', 'SCHEMBL10075', 'BSPBio_000622', 'SPBio_002841', 'BPBio1_000686', 'DTXCID903648', 'GTPL4628', 'GTPL4629', 'SCHEMBL22129283', 'A11DA01', 'DTXSID50220251', 'JZRWCGZRTZMZEH-UHFFFAOYSA-N', 'BDBM50373877', 'AKOS000668650', 'DB00152', '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol', '3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'SMP1_000084', 'NCGC00017013-05', 'NCGC00017013-06', 'NCGC00188957-01', 'NCGC00188957-02', 'NS00002759', 'C00378', 'Q83187', '2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl)ethanol', 'thiamine nitrate', '532-43-4', 'THIAMINE MONONITRATE', 'Vitamin B1 nitrate', 'Vitamin B1 mononitrate', 'Aneurine mononitrate', 'Betabion mononitrate', 'Thiamine nitrate (salt)', 'thiamin mononitrate', 'Thiamine mononitrate [USP]', 'DTXSID4038762', 'Vitamin b1 (as thiamine nitrate)', 'MFCD00036330', '8K0I04919X', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, nitrate (salt)', 'Thiaminenitrate', 'Aneurine nitrate', 'Thiamine mononitrate (USP)', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;nitrate', '3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate', 'Vitamin B(sub 1) nitrate', 'Mononitrato de tiamina', 'EINECS 208-537-4', 'UNII-8K0I04919X', 'Thiamini mononitras', 'Vitanon (TN)', 'Thiamine nitrate, 95%', 'Thiamine Mononitrate,(S)', 'Thiamine nitrate (JP17)', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium nitrate', '3-(4-Amino-2-methylpyrimidyl-5-methyl)-4-methyl-5,beta-hydroxyethylthiazolium nitrate', 'SCHEMBL60971', 'Thiamine nitrate, AldrichCPR', 'THIAMINE NITRATE [JAN]', 'THIAMINE NITRATE [INCI]', 'CHEMBL2104496', 'DTXCID2018762', 'THIAMINE MONONITRATE [MI]', 'THIAMINE NITRATE [MART.]', 'UIERGBJEBXXIGO-UHFFFAOYSA-N', 'THIAMINE MONONITRATE [FCC]', 'HY-B2223', 'THIAMINE MONONITRATE [VANDF]', 'Tox21_302321', 'THIAMINE MONONITRATE [WHO-DD]', 'THIAMINE MONONITRATE [WHO-IP]', 'AKOS015918391', 'AKOS015961239', 'AKOS040740936', 'THIAMINE NITRATE [EP IMPURITY]', 'CS-7673', 'Thiamine mononitrate, >=98% (HPLC)', 'THIAMINE NITRATE [EP MONOGRAPH]', 'NCGC00255700-01', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m-ethylthiazolium nitrate (salt)', 'AC-13450', 'AS-15189', 'CAS-532-43-4', 'THIAMINE NITRATE (SALT) [WHO-IP]', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m-ethyl-, nitrate (salt)', 'THIAMINI MONONITRAS [WHO-IP LATIN]', 'THIAMINE MONONITRATE [USP MONOGRAPH]', 'FT-0657793', 'NS00080123', 'T0182', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)', 'D03277', 'E78994', 'A829473', '-5-(2-hydroxyethyl)-4-methylthiazol-3-ium nitrate', 'Q7783874', 'Thiamine mononitrate, British Pharmacopoeia (BP) Reference Standard', 'Thiamine nitrate, European Pharmacopoeia (EP) Reference Standard', 'Thiamine Nitrate, Pharmaceutical Secondary Standard; Certified Reference Material', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium nitrate', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, nitrate (1:1)', 'Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2hydroxyethyl)-4-m-ethyl-, nitrate (salt)', 'Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-,nitrate (salt)', 'Thiadoxine', 'Bequin', 'STL301841', '3-(2-Methyl-4-aminopyrimidine-5-ylmethyl)-4-methylthiazolium-5-ethanol', 'thiamin nitrate', 'Thiamine mononitrate 10 microg/mL in Acetonitrile:Water', 'thiamine', 'Thiamine nitrate', '532-43-4']	265.111759	0.00829	missing	mcebio	pluskal_mce_1D1_I18_id
KINWYTAUPKOPCQ-YFKPBYRVSA-N	KINWYTAUPKOPCQ	NC(CSCCCO)C(=O)O	N[C@@H](CSCCCO)C(=O)O	Fudosteine	['Fudosteine', '13189-98-5', 'S-(3-Hydroxypropyl)-L-cysteine', 'Cleanal', 'L-Cysteine, S-(3-hydroxypropyl)-', 'Fudosteine [INN]', 'S-(3-Hydroxypropyl)cysteine', '(-)-3-((3-Hydroxypropyl)thio)-L-alanine', 'UR9VPI71PT', '(2R)-2-amino-3-(3-hydroxypropylsulfanyl)propanoic acid', '(2R)-2-amino-3-[(3-hydroxypropyl)sulfanyl]propanoic acid', 'DTXSID4046440', 'NCGC00164556-01', '(R)-2-Amino-3-((3-hydroxypropyl)thio)propanoic acid', 'DTXCID2026440', 'Fudostein', 'Cleanal (TN)', 'CAS-13189-98-5', 'SS320A', 'UNII-UR9VPI71PT', 'Spelear', 'Fudosteine;', 'Alanine, 3-((3-hydroxypropyl)thio)-, L-', 'FUDOSTEINE [JAN]', 'S-3-hydroxypropylcysteine', 'Fudosteine (JP17/INN)', 'FUDOSTEINE [MART.]', 'FUDOSTEINE [WHO-DD]', 'SCHEMBL230223', 'CHEMBL1555183', 'CHEBI:31637', 'SS-320A', 'SS320 A', 'KINWYTAUPKOPCQ-YFKPBYRVSA-N', '3-[(3-Hydroxypropyl)thio]alanine', 'Fudosteine (H-L-Cys(PrOH)-OH)', 'HY-B0393', 'Tox21_112185', 'MFCD00899873', 's2129', 'SS-320', 'AKOS010386681', 'Tox21_112185_1', 'CCG-266419', 'DS-2359', 'NCGC00164556-02', 'AC-19984', 'NS00122847', '2-amino-3-(3-hydroxypropylthio)propionic acid', 'D01845', 'AB01274745-01', 'AB01274745_02', '(R)-2-amino-3-(3-hydroxypropylthio)propanoic acid', 'Q27291223', 'Fudosteine (R)-2-Amino-3-(3-hydroxypropylthio)propionic acid', 'ACT10793', 'Fudosteine', 'Fudosteine', '13189-98-5']	179.061614	-0.4861000000000002	both	mcebio	pluskal_mce_1D1_I18_id
PVTHJAPFENJVNC-UQTMRZPGSA-N	PVTHJAPFENJVNC	CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O	C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O	KASUGAMYCIN	['KASUGAMYCIN', '6980-18-3', 'Kasumin L', 'Kasumin 2L', 'Kasu B', 'Kasuminl', 'alpha-D-lyxo-', 'EINECS 234-260-3', 'O957UYB9DY', '2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid', 'CHEBI:81419', '11030-24-3', '3-O-(2-Amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl)-D-chiro-inositol sulphate', 'KSM', '(1s,2r,3s,4r,5s,6s)-2,3,4,5,6-Pentahydroxycyclohexyl 2-Amino-4-{[carboxy(Imino)methyl]amino}-2,3,4,6-Tetradeoxy-Alpha-D-Arabino-Hexopyranoside', 'HSDB 6695', 'UNII-O957UYB9DY', 'BRN 1403823', 'SR-05000001429', 'NSC-100858', 'NSC 100858', 'KSG', 'KASUGAMYCIN [HSDB]', 'SCHEMBL70535', 'CHEMBL1631109', 'DTXSID1040374', 'SCHEMBL12858482', 'SCHEMBL16011710', 'PVTHJAPFENJVNC-MHRBZPPQSA-N', 'HMS2089A11', 'D-chiro-Inositol, 3-O-(2-amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-.alpha.-D-arabino-hexopyranosyl)-', 'AKOS025310863', 'D-chiro-Inositol, 3-O-(2-amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl)-', 'PD040309', 'C17968', 'Q3193879', 'SR-05000001429-1', '(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL', '(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-4-{[(Z)-carboxy(imino)methyl]amino}-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranoside', '2-((2R,3S,5S,6R)-5-amino-2-methyl-6-((1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyloxy)tetrahydro-2H-pyran-3-ylamino)-2-iminoacetic acid', '2-[[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]amino]-2-imino-acetic acid', '2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE', '3-O-[2-amino-4-[(carboxyiminomethyl)amino]-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl]-D-chiro-inositol', '200132-83-8', 'Kasugamycin (hydrochloride hydrate)', 'Kasugamycin hydrochloride hydrate', 'Kasugamycin hydrochloride monohydrate', 'Ksg (hydrochloride hydrate)', '5A9BN7V7QL', '2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid;hydrate;hydrochloride', 'Kasugamycin (hydrochloride)', 'Ksg (hydrochloride)', 'UNII-5A9BN7V7QL', 'KASUGAMYCINHYDROCHLORIDEHYDRATE', 'SCHEMBL69506', 'HY-B1864B', 'DTXSID20859996', 'CS-5263', 'D-Chiro-inositol, 3-O-(2-amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-alpha-d-arabino-hexopyranosyl)-, hydrochloride, hydrate (1:1:1)', 'MS-27758', 'S5968', 'F85324', 'Q27261740', '3-O-[2-amino-4-[(carboxyiminomethyl)amino]-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl]-D-chiro-inositol Hydrochloride Monohydrate', 'D-CHIRO-INOSITOL, 3-O-(2-AMINO-4-((CARBOXYIMINOMETHYL)AMINO)-2,3,4,6-TETRADEOXY-.ALPHA.-D-ARABINO-HEXOPYRANOSYL)-, HYDROCHLORIDE, HYDRATE (1:1:1)', 'KASUGAMYCIN', 'Kasugamycin (hydrochloride hydrate)', '200132-83-8']	379.159079	-4.537699999999994	both	mcebio	pluskal_mce_1D1_I18_id
FPJQGFLUORYYPE-UHFFFAOYSA-N	FPJQGFLUORYYPE	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc3c(OCO3)c2c1	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc3c(OCO3)c2c1	Epiberberine	['Epiberberine', '6873-09-2', 'VWP9N35AYS', 'MLS000563434', 'SMR000232286', '16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene', 'GNF-Pf-2355', '8,9-Dimethoxy-11,12-dihydro-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium', 'DEHYDROSINACTINE', 'EPIBERBERINE ION', 'UNII-VWP9N35AYS', 'EPIBERBERINE CATION', 'Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-', 'EPIBERBERINE [WHO-DD]', 'cid_160876', 'CHEMBL1197637', 'BDBM50986', 'DTXSID90218854', 'HMS2229E04', 'HMS3358O04', 'HY-N0226', 's9152', 'AKOS025149077', 'CCG-267871', 'NCGC00247623-01', 'FT-0688286', '11,12-DIHYDRO-8,9-DIMETHOXYBENZO(A)-1,3-BENZODIOXOLO(4,5-G)QUINOLIZINIUM', '8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium', 'BENZO(A)-1,3-BENZODIOXOLO(4,5-G)QUINOLIZINIUM, 11,12-DIHYDRO-8,9-DIMETHOXY-', 'EWV', 'A14760', 'Epiberberine', 'Epiberberine', '6873-09-2']	336.123034	0.38351	positive	mcebio	pluskal_mce_1D1_I18_id
JNMRHUJNCSQMMB-UHFFFAOYSA-N	JNMRHUJNCSQMMB	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	sulfathiazole	"['sulfathiazole', '72-14-0', 'Sulphathiazole', 'Sulfathiazol', '2-Sulfanilamidothiazole', 'Thiazamide', 'Sulfanilamidothiazole', 'Norsulfazole', 'Norsulfasol', '2-Sulfonamidothiazole', '4-Amino-N-(thiazol-2-yl)benzenesulfonamide', 'Neostrepsan', 'Sulfocerol', 'Thiozamide', 'Sulzol', '2-(Sulfanilylamino)thiazole', 'Formosulfathiazole', 'Sulfathiazolum', 'Azoquimiol', 'Azoseptale', 'Cerazole', 'Chemosept', 'Eleudron', 'Estafilol', 'Norsulfazol', 'Planomide', 'Poliseptil', 'Sanotiazol', 'Septozol', 'Sulfatiazol', 'Thiacoccine', 'Thiasulfol', 'Wintrazole', '2-Sulfanilamidothiazol', 'Cibazol', 'Duatok', 'Dulana', 'Coco-Thiazole', '2-(p-Aminobenzenesulfonamido)thiazole', 'N(1)-2-Thiazolylsulfanilamide', 'Streptosilthiazole', 'Sulfamul', '4-Amino-N-2-thiazolylbenzenesulfonamide', 'Usaf sn-9', 'Cerazol (suspension)', '2-(p-Aminobenzenesulphonamido)thiazole', 'Norsulfazolum', 'Ciba 3714', 'N1-(2-Thiazolyl)sulfanilamide', '4-Amino-N-(1,3-Thiazol-2-Yl)Benzene-1-Sulfonamide', 'Solfatiazolo', 'N1-2-Thiazolylsulfanilamide', 'M&B 760', 'Caswell No. 809B', '4-Amino-N-(1,3-thiazol-2-yl)benzenesulfonamide', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl-', 'Sulfanilamide, N1-2-thiazolyl-', 'RP 2090', 'N(sup 1)-2-Thiazolylsulfanilamide', '2090 R.P.', 'CCRIS 765', 'sulfthiazole', 'CHEBI:9337', '4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide', '2090 rp', 'M+B 760', 'UNII-Y7FKS2XWQH', 'Y7FKS2XWQH', 'HSDB 4380', '2-Sulfathiazole', '4-Amino-N-thiazol-2-yl-benzenesulfonamide', 'Sulfanilamide, N(1)-2-thiazolyl-', 'Sulfathiazol [INN-French]', 'Sulfatiazol [INN-Spanish]', 'EINECS 200-771-5', 'Sulfathiazolum [INN-Latin]', 'NSC 31812', 'NSC-31812', 'Triple sulfa (sulfathiazole)', 'EPA Pesticide Chemical Code 077903', 'NSC 683531', 'NSC-683531', 'Sulfanilamide, N(sup 1)-2-thiazolyl-', 'Sulfathiazole-13C6', 'DTXSID8026068', 'AI3-01050', 'Sodium sulfathiazole', 'CHEMBL437', 'DTXCID606068', ""N'-(2-Thiazolyl)sulfanilamide"", 'Sulfathiazole [USP:INN:BAN]', 'N(sup1)-(2-Thiazolyl)sulfanilamide', 'TRYSUL COMPONENT SULFATHIAZOLE', 'MFCD00005319', 'NSC683531', 'Sulfanilamide, N(sup1)-2-thiazolyl-', 'SULTRIN COMPONENT SULFATHIAZOLE', 'VAGILIA COMPONENT SULFATHIAZOLE', 'CAS-72-14-0', 'GYNE-SULF COMPONENT SULFATHIAZOLE', 'SULFATHIAZOLE COMPONENT OF TRYSUL', 'NCGC00016309-02', 'NCGC00016309-06', 'SULFATHIAZOLE COMPONENT OF SULTRIN', 'SULFATHIAZOLE COMPONENT OF VAGILIA', '4-Amino-N-(2-thiazolyl)benzenesulfonamide', 'Sulfanilamide, N1-4-thiazolin-2-ylidene-', 'SULFATHIAZOLE COMPONENT OF GYNE-SULF', 'Sulfathiazole 100 microg/mL in Acetonitrile', 'Sulfathiazol (INN-French)', 'Sulfatiazol (INN-Spanish)', 'Sulfathiazolum (INN-Latin)', 'SULFATHIAZOLE (MART.)', 'SULFATHIAZOLE [MART.]', 'SULFATHIAZOLE (USP-RS)', 'SULFATHIAZOLE [USP-RS]', 'Sulfathiazole (USP:INN:BAN)', 'Solfatiazolo [DCIT]', 'SULFATHIAZOLE (EP MONOGRAPH)', 'SULFATHIAZOLE [EP MONOGRAPH]', 'SULFATHIAZOLE (USP MONOGRAPH)', 'SULFATHIAZOLE [USP MONOGRAPH]', '2-Sulfanilamidothiazol [German]', 'SR-05000001722', 'sulfatiazolo', 'Sulfathiazole; 4-Amino-N-(thiazol-2-yl)benzenesulfonamide', 'Enterobiocine', 'Sulfavitina', 'Cerazol', 'Sulfaplex', 'YTZ', 'Prestwick_430', 'Spectrum_001000', '4-amino-N-2-thiazolyl Benzenesulfonamide', 'Benzenesulfonamide, 4 amino N 2 thiazolyl', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl', 'Prestwick0_000016', 'Prestwick1_000016', 'Prestwick2_000016', 'Prestwick3_000016', 'Spectrum2_000841', 'Spectrum3_001729', 'Spectrum4_000348', 'Spectrum5_001441', 'Sulfathiazole (USP/INN)', 'N-2-Thiazolylsulfanilamide', 'SULFATHIAZOLE [MI]', 'Epitope ID:122234', 'SULFATHIAZOLE [INN]', 'Cambridge id 5251400', 'cid_5340', 'SULFATHIAZOLE [HSDB]', 'Oprea1_105970', 'Oprea1_297844', 'SCHEMBL94165', 'BSPBio_000051', 'BSPBio_003378', 'KBioGR_000755', 'KBioSS_001480', 'SULFATHIAZOLE [VANDF]', '[(4-Aminophenyl)sulfonyl]-1,3-thiazol-2-ylamine', 'MLS002154174', 'N-1-2-Thiazolylsulfanilamide', 'DivK1c_000560', 'SPECTRUM1500553', 'SPBio_000821', 'SPBio_001972', 'SULFATHIAZOLE [WHO-DD]', 'BPBio1_000057', 'WLN: T5N CSJ BMSWR DZ', 'GTPL12699', 'HMS501L22', 'KBio1_000560', 'KBio2_001480', 'KBio2_004048', 'KBio2_006616', 'KBio3_002598', 'D06BA02', 'J01EB07', 'N(sup1)-2-Thiazolylsulfanilamide', 'NINDS_000560', 'HMS1568C13', 'HMS1921C07', 'HMS2092K09', 'HMS2095C13', 'HMS2259A13', 'HMS3652A03', 'HMS3712C13', 'Pharmakon1600-01500553', 'SULFATHIAZOLE [GREEN BOOK]', 'SULFATHIAZOLE [ORANGE BOOK]', 'AMY33440', 'HY-B0507', 'NSC31812', 'SULFATHIAZOLE (TRIPLE SULFA)', 'Tox21_110363', 'Tox21_202243', 'Tox21_303238', 'BDBM50027796', 'CCG-40296', 'NSC757331', 's3116', '2-(4-Aminobenzenesulfonamido)thiazole', 'AKOS000108630', 'Tox21_110363_1', 'DB06147', 'NSC-757331', 'SDCCGMLS-0065585.P001', 'IDI1_000560', 'N(SUP1)-2-THIAZOYLSULFANILAMIDE', 'NCGC00016309-01', 'NCGC00016309-03', 'NCGC00016309-04', 'NCGC00016309-05', 'NCGC00016309-07', 'NCGC00016309-08', 'NCGC00016309-09', 'NCGC00016309-10', 'NCGC00016309-14', 'NCGC00091133-01', 'NCGC00091133-02', 'NCGC00091133-03', 'NCGC00091133-04', 'NCGC00257187-01', 'NCGC00259792-01', 'AC-12783', 'DS-17245', 'NCI60_002730', 'SMR000017368', 'Pyridine,2-(chloromethyl)-3,4-dimethoxy-', 'SBI-0051527.P004', '4-amino-N-(thiazol-2-yl)-benzenesulfonamide', 'AB00052102', 'BB 0245015', 'FT-0631310', 'NS00000201', 'SW149625-4', '4-[(1,3-Thiazol-2-yl)aminosulfonyl]aniline', 'EN300-18132', 'Sulfathiazole 1000 microg/mL in Acetonitrile', 'Sulfathiazole, analytical standard, >=98.0%', 'D01047', 'D70411', 'AB00052102_14', 'AB00052102_15', 'Q408427', 'Sulfathiazole, VETRANAL(TM), analytical standard', 'TRIPLE SULFA (SULFATHIAZOLE) [ORANGE BOOK]', '4-Amino-N-(1,3-thiazol-2-yl)benzenesulfonamide #', 'Q-201765', 'SR-05000001722-1', 'SR-05000001722-3', 'Sulfathiazole, Antibiotic for Culture Media Use Only', 'BRD-K14705039-001-05-7', 'BRD-K14705039-001-08-1', 'Z57198680', 'F1443-4816', 'Sulfathiazole, European Pharmacopoeia (EP) Reference Standard', 'Sulfathiazole, United States Pharmacopeia (USP) Reference Standard', 'STK043870', 'DB-055610', '144-74-1', 'Sulfathiazole (sodium)', 'Sulfathiazole sodium', 'Sulfathiazole sodium salt', 'PV16N742VM', 'DTXSID6051724', 'Sodium norsulfazole', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl-, monosodium salt', 'sodium;(4-aminophenyl)sulfonyl-(1,3-thiazol-2-yl)azanide', 'sodium [(4-aminophenyl)sulfonyl](1,3-thiazol-2-yl)azanide', 'Sodium sulphathiazole', 'Soluble sulfathiazole', 'Sodium 2-sulfanilamidothiazole', 'Monosodium 2-sulfanilamidothiazole', '2-Sulfanilamidothiazole sodium salt', 'EINECS 205-638-5', 'Sulfathiazole sodium [NF]', 'UNII-PV16N742VM', 'Soluthiazomide', 'AI3-26815', 'N(sup 1)-2-Thiazolylsulfanilamide sodium salt', 'Sodium, (N(sup 1)-2-thiazolylsulfanilamido)-', 'MFCD00072133', 'Sulphathiazole Sodium', '4-Amino-N-(2-thiazolyl)benzenesulfonamide sodium salt', 'Sulfathiazole sodium 5h2o', 'SCHEMBL1639401', 'CHEMBL2107243', 'DTXCID2030279', 'Sulfanilamide, N(sup 1)-2-thiazolyl-, monosodium salt', 'HY-B0507A', 'Sulfathiazole sodium salt, >=99%', 'BCP13309', 'Sulfanilamide, N(sup 1)-2-thiazolyl-, N(sup 1)-sodium deriv.', 'Tox21_303846', 's5963', 'STK177341', 'SULFATHIAZOLE SODIUM [MART.]', 'SULFATHIAZOLE SODIUM [WHO-DD]', 'AKOS005410678', 'AKOS024307512', 'AKOS032953796', 's12091', 'NCGC00357116-01', '(n(sup1)-2-thiazolylsulfanilamido)-sodiu', 'AS-82169', 'CAS-144-74-1', 'DB-042746', 'FT-0631837', 'N-(2-Thiazolyl)-N-sodio-4-aminobenzenesulfonamide', 'sodium (4-aminophenylsulfonyl)(thiazol-2-yl)amide', 'SR-01000883699', 'Sodium((4-aminophenyl)sulfonyl)(thiazol-2-yl)amide', 'SR-01000883699-1', 'W-108149', 'Q27286771', 'Sodium ((4-aminophenyl)sulfonyl)(thiazol-2-yl)amide', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl-, sodium salt (1:1)', 'sulfathiazole', 'Sulfathiazole (sodium)', '144-74-1']"	255.013619	0.65687	both	mcebio	pluskal_mce_1D1_I18_id
QAHOQNJVHDHYRN-SLHNCBLASA-N	QAHOQNJVHDHYRN	CC(=O)OC1CCC2C3CCc4c(ccc(O)c4)C3CCC12C	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C	1743-60-8	"['1743-60-8', 'beta-Estradiol 17-acetate', 'Estradiol 17-acetate', '17beta-Acetylestradiol', 'Estradiol, 17-acetate', 'Estradiol 17-monoacetate', 'Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-acetate', 'UNII-2VM9HO33RU', '2VM9HO33RU', 'MLS000069774', 'estradiol-17O-acetate', 'SMR000058696', 'Estra-1,3,5(10)-triene-3,17beta-diol 17-acetate', '[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate', 'CHEBI:79735', '17beta-Acetoxyestra-1,3,5(10)-trien-3-ol', '17BETA-ESTRADIOL 17-ACETATE', '1,3,5(10)-Estratriene-3,17b-diol 17-acetate', 'Estradiol 17beta-acetate', 'Beta-Estradiol-17-acetate', '1,3,5(10)-Estratriene-3,17beta-diol 17-acetate', 'MFCD00056537', '-Estradiol 17-acetate', 'Opera_ID_458', 'b-Estradiol 17-Acetate', 'ss-Estradiol 17-acetate', '(2)-Estradiol 17-Acetate', 'MLS001146920', 'BIDD:ER0057', 'SCHEMBL147037', 'CHEMBL1611800', 'BDBM62878', 'cid_6852404', '17.BETA.-ACETYLESTRADIOL', 'DTXSID20938492', 'QAHOQNJVHDHYRN-SLHNCBLASA-N', 'HMS2232M23', 'BAA74360', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-acetate', 'HY-B0708', '.BETA.-ESTRADIOL 17-ACETATE', 's5236', 'beta-Estradiol 17-acetate, >=99%', 'AKOS015913413', 'CCG-267637', 'BS-15656', '1,3,5(10)-Estratriene-3,17-diol 17-acetate', 'A881699', '3-Hydroxyestra-1(10),2,4-trien-17-yl acetate #', 'Q5401757', '17.BETA.-ACETOXYESTRA-1,3,5(10)-TRIEN-3-OL', '3,17beta-Dihydroxy-1,3,5(10)-estratriene 17-acetate', '1,3,5(10)-Estratrien-3,17.beta.-diol, 17-acetate(ester)', 'beta-Estradiol 17-acetate, VETRANAL(TM), analytical standard', 'ESTRA-1,3,5(10)-TRIENE-3,17.BETA.-DIOL 17-ACETATE', '[(8R,9S,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate', 'acetic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester', ""AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark-Estradiol 17-acetate"", '(beta)-Estradiol 17-acetate', '(8R,9S,13S,14S,17S)-3-Hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl acetate', 'β-Estradiol 17-acetate', '1,3,5(10)-Estratriene-3,17β-diol 17-acetate', '1743-60-8', 'β-Estradiol 17-acetate', '1743-60-8']"	314.188195	3.608170000000003	missing	mcebio	pluskal_mce_1D1_I18_id
YTRMTPPVNRALON-UHFFFAOYSA-N	YTRMTPPVNRALON	O=C(O)c1cc(-c2ccccc2)nc2ccccc12	O=C(O)c1cc(-c2ccccc2)nc2ccccc12	Cinchophen	['Cinchophen', '132-60-5', '2-Phenylquinoline-4-carboxylic acid', '2-Phenyl-4-quinolinecarboxylic acid', 'Cinchopen', '2-Phenylcinchoninic acid', 'Cinconal', 'Atophan', 'Cinchophene', 'Phenoquin', 'Quinofen', 'Quinophan', 'Quinophen', 'Tervalon', 'Atofan', 'Cinchophenic acid', 'Aciphenochinolinium', 'Aminophan', 'Artexin', 'Cincosal', 'Ikterosan', 'Mylofanol', 'Phenophan', 'Rhematan', 'Rheumin', 'Tophosan', 'Traubofan', 'Viophan', 'Agotan', 'Alutyl', 'Artam', 'Atigoa', 'Atocin', 'Tophol', 'Vantyl', 'Aciphenochinoline', 'CINCOPHEN', '2-Phenylcinchonic acid', '4-Quinolinecarboxylic acid, 2-phenyl-', 'Cinchoninic acid, 2-phenyl-', 'Phenylcinchoninic Acid', '2-Phenyl-quinoline-4-carboxylic acid', 'NSC 2617', 'NSC-2617', 'MFCD00006750', 'MLS000053018', 'CHEMBL348000', 'DTXSID0040705', '39Y533Z02M', 'NCGC00018221-06', 'NCGC00018221-08', 'Acifenokinolin', 'Artamin', 'SMR000059017', 'Aciphenochinolinum', 'Cincofene [DCIT]', 'DTXCID8020705', 'Cinchophenum', 'Cincofene', 'Cincofeno', 'WLN: T66 BNJ CR & EVQ', 'Cincofeno [INN-Spanish]', 'Cinchophene [INN-French]', 'Cinchophenum [INN-Latin]', 'CAS-132-60-5', 'HSDB 2085', '2-Phenylquinoline-4-carboxlic acid', 'SR-01000000141', 'EINECS 205-067-1', 'BRN 0192803', 'Cinchophen [INN:BAN:NF]', 'Rheumatan', 'Alutyo', 'AI3-15400', 'UNII-39Y533Z02M', 'Cinchophen (BAN)', 'Cincain (TN)', '2-Phenylquinoline acid', 'CINCHOPHEN [MI]', 'Opera_ID_819', 'N-Cyclohexyl-2-phenyl-4-chinolincarboxamid', 'CINCHOPHEN [INN]', 'CINCHOPHEN [HSDB]', 'Cambridge id 5117240', 'CINCHOPHEN [MART.]', 'TimTec1_001239', 'CINCHOPHEN [WHO-DD]', 'Oprea1_652483', 'SCHEMBL25519', '5-22-03-00484 (Beilstein Handbook Reference)', 'MLS000069591', 'MLS001074296', 'NSC2617', 'CHEBI:114195', 'HMS1537I07', 'HMS2236H09', 'HMS3264N13', 'HMS3369G13', 'HMS3652D09', 'Pharmakon1600-01504508', 'HY-B0972', 'NSC70178', 'Tox21_110841', 'Tox21_400022', 'BDBM50097100', 'CCG-34161', 'NSC-70178', 'NSC758887', '2-phenyl-4-quinoline-carboxylic acid', '2-Phenylquinolinecarboxylic acid-(4)', '4-quinolinecarboxylic acid,2-phenyl-', 'AKOS000264299', 'Tox21_110841_1', 'CS-4461', 'DB13551', 'NSC-758887', 'SB18446', 'NCGC00018221-01', 'NCGC00018221-02', 'NCGC00018221-03', 'NCGC00018221-04', 'NCGC00018221-05', 'NCGC00018221-07', 'NCGC00018221-09', 'NCGC00018221-10', 'NCGC00018221-13', 'NCGC00021229-04', 'NCGC00021229-05', 'NCGC00021229-06', 'AS-56238', 'SY048847', '2-Phenyl-4-quinolinecarboxylic acid, 99%', 'SBI-0207075.P001', 'EU-0096447', 'FT-0623825', 'NS00024224', 'P1301', 'S4190', 'SW089640-2', 'EN300-16799', 'D07280', 'D92104', 'AB00275103-10', 'AB00275103-16', 'AB00275103_18', 'AB00275103_19', 'AE-641/00678051', 'J-006195', 'Q5120196', 'SR-01000000141-2', 'SR-01000000141-4', 'BRD-K72915123-001-01-7', 'BRD-K72915123-001-11-6', 'Z56782585', 'F0391-0013', 'ALBB-035149', 'BBL011719', 'STK076256', 'DB-000656', 'A16453', 'Cinchophen', 'Cinchophen', '132-60-5']	249.078979	2.7368500000000013	both	mcebio	pluskal_mce_1D1_I18_id
XJWIEWPGHRSZJM-MGZASHDBSA-N	XJWIEWPGHRSZJM	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(C)(C)C	CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(C)(C)C	LECIRELIN	['LECIRELIN', '61012-19-9', 'ZD8NZ8J5LN', 'Dalmarelin', 'Gestran', 'Lecrelin', 'UNII-ZD8NZ8J5LN', 'DTXSID00735365', 'MS-32049', 'F85421', 'A918590', 'Lecirelin(6-(3-methyl-D-valine)-9-(N-ethyl-L-prolynamide)-10-deglycinamide)', '(Des-Gly10,tBu-D-Gly6,Pro-NHEt9)-LHRH', 'LECIRELIN', 'Lecirelin', '61012-19-9']	1208.645462	-2.4930600000000167	missing	mcebio	pluskal_mce_1D1_I18_id
WQZIDRAQTRIQDX-UHFFFAOYSA-O	WQZIDRAQTRIQDX	O=C(O)c1cc(C2=c3cc4CCC[N+]5=c4c(c3Oc3c2cc2CCCN4CCCc3c24)CCC5)c(C(=O)O)cc1	O=C(O)c1cc(C2=c3cc4CCC[N+]5=c4c(c3Oc3c2cc2CCCN4CCCc3c24)CCC5)c(C(=O)O)cc1	SCHEMBL18872260	"['SCHEMBL18872260', '16-(2,5-dicarboxyphenyl)-3??-oxa-9,23-diazaheptacyclo[17.7.1.1?,?.0(2),(1)?.0?,(1)?.0(2)(3),(2)?.0(1)(3),(2)?]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium', 'J3.558.916C', '2-(4,5:9,10-Dipropano-2,3,10,11,12,13-hexahydro-4-azonia-10-aza-1H-14-oxadibenzo[a,j]anthracene-7-yl)-4-(hydroxycarbonyl)benzoic acid anion', '5-[2,3,5,6,10,11,12,13,14,15-Decahydro-3a-aza-12a-azonia-16-oxa-1H,4H-dibenzo[de,jk]pentacene-8-yl]terephthalic acid', '194785-18-7', '6-Carboxy-X-rhodamine', '6-ROX', '4-carboxy-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate', '6-Carboxy-X- rhodamine; 6-ROX', 'DTXSID60376334', 'HY-D0053', 'AKOS015909470', 'AKOS025294822', 'AM84666', 'CS-5039', 'AS-57623', 'DB-081117', 'FT-0621015', 'A897932', 'J-100083', ""1H,5H,11H,15H-Xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium,9-(2,5-dicarboxyphenyl)-2,3,6,7,12,13,16,17-octahydro-, inner salt"", ""9-(2,5-Dicarboxyphenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium inner salt"", 'SCHEMBL18872260', '6-ROX', '194785-18-7']"	535.222749	3.574970000000002	positive	mcebio	pluskal_mce_1D1_I18_id
NUHCTOLBWMJMLX-UHFFFAOYSA-N	NUHCTOLBWMJMLX	Cc1c(C2(c3c(C)c(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br	Cc1c(C2(c3c(C)c(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br	Bromothymol blue	"['Bromothymol blue', '76-59-5', 'BROMTHYMOL BLUE', 'Dibromothymolsulfophthalein', ""3,3'-Dibromothymolsulfonphthalein"", 'Bromthymolblau', 'VGU4LM0H96', 'Bromothymol blue (sodium salt)', 'CHEBI:86155', 'NSC7819', 'NSC-7819', ""Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxide"", '3,3-Bis(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide', '2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol', ""Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-"", ""Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide"", ""Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide"", 'NSC 7819', 'EINECS 200-971-2', 'Dibromothymolsulfonphthalein', 'UNII-VGU4LM0H96', 'BRN 0373934', ""Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide"", 'Azul de bromotimol', 'Blu di bromotimolo', 'Bleu de bromothymol', 'ACS,Dye content 95 %', 'bromothymol sulfone phthalein', 'SCHEMBL63937', 'BROMTHYMOL BLUE [MI]', '5-19-03-00461 (Beilstein Handbook Reference)', ""Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-"", 'Bromothymol Blue, ACS reagent', 'BROMOTHYMOL BLUE [INCI]', 'CHEMBL3392578', 'DTXSID3058799', 'Bromothymol blue indicator ph.eur', ""3, 3'-Dibromothymolsulfonphthalein"", 'Bromothymol Blue, pkg of 200 mL', 'HY-D0012', 'Bromothymol Blue, JIS special grade', 'Bromothymol blue ACS grade free acid', 'AKOS000813837', 'CS-7547', ""3,3'-DIBROMOTHYMOLSULFOPHTHALEIN"", 'NCGC00187594-01', '2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-isopropyl-3-methyl-phenol', ""4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met- hylethyl)phenol) S,S-dioxide"", 'AC-12375', 'AS-74554', 'BP-13280', 'PD063513', ""Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met- hylethyl)-, S,S-dioxide"", 'B0113', 'B0657', 'B0658', 'NS00003423', 'D88674', 'Bromothymol Blue, ACS reagent, Dye content 95 %', 'Q407506', 'J-610060', ""Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-, S,S-dioxide"", ""Thymol,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide"", ""Thymol, 6,6'-(3H-2, {1-benzoxathiol-3-ylidene)bis[2-bromo-,} S,S-dioxide"", '3,3-BIS(3-BROMO-4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2,1LAMBDA~6~-BENZOXATHIOLE-1,1(3H)-DIONE', '3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-2,1lambda(6)-benzoxathiole-1,1(3H)-dione', '3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1??-benzoxathiole-1,1-dione', ""4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)phenol) S,S-dioxide"", ""Phenol, 4,4'-(3H-2, {1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-,} S,S-dioxide"", ""Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide"", ""Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide"", ""3',3''-Dibromothymolsulfonphthalein"", 'MFCD00005872', 'Bromothymol blue ACS grade', '3, 3""-Dibromothymolsulfonephthalein', 'STL280457', 'DB-056092', '2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-6-isopropyl-3-methylphenol', '3,3-bis(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-2,1lambda-benzoxathiole-1,1(3H)-dione', ""4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[2-bromo-3-methyl-6-(propan-2-yl)phenol]"", 'Bromothymol blue', 'Bromothymol Blue', '76-59-5']"	622.002419	6.081440000000006	both	mcebio	pluskal_mce_1D1_I19_id
UUKWKUSGGZNXGA-UHFFFAOYSA-N	UUKWKUSGGZNXGA	NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3,5-Dinitrobenzamide	['3,5-Dinitrobenzamide', 'nitromide', '121-81-3', 'Tristat', 'Unistat', 'Nitromide [USAN]', 'Benzamide, 3,5-dinitro-', 'component of Unistat-3', 'component of Tristat', 'Nitroamide', 'NSC-60719', '9DUJ3CMK8S', 'DTXSID0045836', 'NSC60719', 'Nitromide (USAN)', 'NCGC00094736-01', 'C7H5N3O5', 'DTXCID8025836', 'CAS-121-81-3', 'SR-05000002028', 'EINECS 204-499-8', 'UNII-9DUJ3CMK8S', 'NSC 60719', 'BRN 1981935', 'Spectrum_001065', '3, 5-Dinitrobenzamide', 'NITROMIDE [MI]', 'Spectrum2_001044', 'Spectrum3_000519', 'Spectrum4_000077', 'Spectrum5_001200', 'BSPBio_002077', 'KBioGR_000633', 'KBioSS_001545', '4-09-00-01351 (Beilstein Handbook Reference)', 'MLS002207159', '3,5-Dinitrobenzamide, 97%', 'DivK1c_000813', 'SCHEMBL193674', 'SPECTRUM1500435', 'SPBio_000968', 'NITROMIDE [GREEN BOOK]', 'CHEMBL1437065', 'HMS502I15', 'KBio1_000813', 'KBio2_001545', 'KBio2_004113', 'KBio2_006681', 'KBio3_001577', 'UUKWKUSGGZNXGA-UHFFFAOYSA-', 'NINDS_000813', 'HMS1920B06', 'HMS2091J06', 'Pharmakon1600-01500435', 'HY-B0945', 'Tox21_111321', 'CCG-39929', 'MFCD00007985', 'NSC757245', 'UNISTAT 2 COMPONENT NITROMIDE', 'AKOS001434379', 'Tox21_111321_1', 'NSC-757245', 'IDI1_000813', 'UPCMLD0ENAT5895628:001', 'NCGC00094736-02', 'NCGC00094736-03', 'NCGC00094736-05', 'AS-57407', 'NCI60_004694', 'SMR001306736', 'SBI-0051459.P003', 'FT-0614715', 'NS00023977', 'EN300-26564', 'Nitromide, VETRANAL(TM), analytical standard', 'D05191', 'AB00052054_04', 'A804791', 'J-004683', 'SR-05000002028-1', 'SR-05000002028-3', 'BRD-K76381435-001-02-9', 'BRD-K76381435-001-04-5', 'Q27272407', 'Z57117643', 'InChI=1/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11)', '3,5-DINITRO BENZAMIDE', 'ACT07882', 'DB-022109', '3,5-Dinitrobenzamide', 'Nitromide', '121-81-3']	211.02292	-0.2140299999999997	negative	mcebio	pluskal_mce_1D1_I19_id
ODBRNZZJSYPIDI-VJXVFPJBSA-N	ODBRNZZJSYPIDI	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2	Isoorientin	['Isoorientin', 'Homoorientin', '4261-42-1', 'Luteolin-6-C-glucoside', 'iso-orientin', 'Lespecapitioside', 'CHEBI:17965', '2-(3,4-Dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one', '6-Glc-luteolin', 'Luteolin 6-C-glucoside', 'UNII-A37342TIX1', 'LUTONARETIN', 'Luteolin-6-C-beta-D-glucoside', 'A37342TIX1', 'MFCD00017433', '6C-hexosyl luteolin', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one', '(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol', '2-[3,4-bis(oxidanyl)phenyl]-6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', 'Homoori-entin', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-', '(1S)-1,5-anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)-D-glucitol', 'Homoorientin; Isoorientin', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one', 'SCHEMBL23761', 'MLS002473101', 'CHEMBL239559', 'Luteolin 6-C-beta-D-glucoside', 'Isoorientin, analytical standard', 'Isoorientin, >=98% (HPLC)', 'DTXSID50962609', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-.beta.-D-glucopyranosyl-5,7-dihydroxy-', 'luteolin-6-C-B-D-glucopyranoside', 'ODBRNZZJSYPIDI-VJXVFPJBSA-N', 'HMS2225D20', 'HY-N0767', 'Isoorientin, >=98.0% (HPLC)', 'BDBM50487756', 's9248', 'AKOS015896766', 'CCG-208392', 'CS-7515', 'NCGC00163566-01', 'AC-34983', 'AS-56302', 'SMR001397203', 'I1087', 'C01821', 'Q-100474', 'Q3155592', 'Isoorientin, primary pharmaceutical reference standard', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one', 'H9R', 'Luteolin 6-C-bet.-D-glucoside', 'Isoorientin', 'Isoorientin', '4261-42-1']	448.100561	-2.015600000000001	both	mcebio	pluskal_mce_1D1_I19_id
ARFRZOLTIRQFCI-NGQYDJQZSA-N	ARFRZOLTIRQFCI	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)CC2(C)OC(C)=O	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)OC(C)=O	57420-46-9	['57420-46-9', 'Barlerin', '8-O-Acetyl shanzhiside methyl ester', '8-O-Acetylshanzhiside methyl ester', 'Umbroside', 'methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate', '5beta-Dihydro Finasteride', '172922-52-0', 'Ac-Shanz-ME', 'Cyclopenta[c]pyran-4-carboxylic acid,7-(acetyloxy)-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)-', 'ND01', 'CHEMBL463751', 'SCHEMBL3244727', 'DTXSID80206008', 'HY-N0758', 'MFCD15071141', 's9244', 'AKOS030573654', 'CCG-269219', 'CS-6504', 'AC-34946', 'AS-76883', 'F17723', 'Cyclopenta(c)pyran-4-carboxylic acid, 7-(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-', 'InChI=1/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s', 'Methyl (1S,4aS,5R,7S,7aS)-7-acetoxy-5-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate', '57420-46-9', 'Barlerin', '57420-46-9']	448.158076	-2.465099999999998	both	mcebio	pluskal_mce_1D1_I19_id
CMUNUTVVOOHQPW-LURJTMIESA-O	CMUNUTVVOOHQPW	C[N+]1(C)CCCC1C(=O)O	C[N+]1(C)CCC[C@H]1C(=O)O	1,1-DIMETHYL-PROLINIUM	['1,1-DIMETHYL-PROLINIUM', 'N,N-dimethyl-L-prolinium', 'N,N-dimethylproline', '(2S)-2-carboxy-1,1-dimethylpyrrolidinium', '1,1-Dimethyl-L-prolinium', '51705-67-0', '8DQ7SQ4VA9', '(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid', 'UNII-8DQ7SQ4VA9', 'Pyrrolidinium, 2-carboxy-1,1-dimethyl-, (S)-', '1sw1', '2b4m', 'Prestwick0_000622', 'Prestwick1_000622', 'Prestwick2_000622', 'Prestwick3_000622', 'BSPBio_000584', 'SCHEMBL578113', 'SPBio_002803', 'BPBio1_000644', 'CHEBI:44813', 's3771', 'AC-34740', 'SR-05000002246', 'SR-05000002246-2', 'Q27104541', '471-87-4', '(S)-2-carboxy-1,1-dimethylpyrrolidinium', '4136-37-2', 'Stachydrine hydrochloride', 'Stachydrine HCl', '(S)-2-Carboxy-1,1-dimethylpyrrolidinium chloride', '19Z024IC5E', '(S)-2-Carboxy-1,1-dimethylpyrrolidin-1-ium chloride', 'UNII-19Z024IC5E', 'EINECS 223-957-8', 'CADABINE HYDROCHLORIDE', '(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;chloride', 'SCHEMBL15819856', 'Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (S)-', 'HY-N0738', 'MFCD21609192', 'STACHYDRINE HYDROCHLORIDE [MI]', 'AKOS022175644', 'CCG-266423', 'CS-W020707', 'DS-6565', 'A825532', 'Q3967706', '(2S)-1,1-dimethyl-2-pyrrolidin-1-iumcarboxylic acid chloride', '(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid chloride', 'PYRROLIDINIUM, 2-CARBOXY-1,1-DIMETHYL-, CHLORIDE (1:1), (2S)-', '1,1-DIMETHYL-PROLINIUM', 'Stachydrine hydrochloride', '4136-37-2']	144.101905	0.3097999999999998	positive	mcebio	pluskal_mce_1D1_I19_id
YGCYRQKJYWQXHG-RDNQFMDVSA-N	YGCYRQKJYWQXHG	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O	C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O	Neoandrographolide	['Neoandrographolide', '27215-14-1', 'Neoandrographiside', '(-)-neoandrographolide', 'XBY0Z806J2', '3-(2-((1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)decahydronaphthalen-1-yl)ethyl)furan-2(5H)-one', 'UNII-XBY0Z806J2', 'CHEMBL480853', 'MEGxp0_000981', 'SCHEMBL2225354', 'ACon1_000667', 'DTXSID80904895', 'CHEBI:228890', '4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one', 'HY-N0721', 's9157', 'AKOS030526126', 'Neoandrographolide, analytical standard', 'CCG-269552', 'CS-3656', 'NCGC00169477-01', 'NCGC00169477-02', 'AS-56986', '1ST157228', 'W-202147', 'BRD-K66516195-001-01-4', 'Q27293767', 'NEOANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC]', '2(5H)-FURANONE, 3-(2-((1R,4AS,5R,8AS)-5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYL)-', '2(5H)-FURANONE, 3-(2-(5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYL)-, (1R-(1.ALPHA.,4A.BETA.,5.ALPHA.,8A.ALPHA.))-', '2(5H)-Furanone, 3-(2-(5-((beta-D-glucopyranosyloxy)methyl)decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-, (1R-(1alpha,4abeta,5alpha,8aalpha))-', '3-[2-[(4aS,5R,8aS)-5,8a-Dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5H-furan-2-one', '4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-uran-5-one', '5.BETA.,9.BETA.H,10.ALPHA.-LABDA-8(20),13-DIEN-16-OIC ACID, 18-(GLUCOSYLOXY)-15-HYDROXY-, .GAMMA.-LACTONE', 'MFCD07779130', 'Neoandrographolide', 'Neoandrographolide', '27215-14-1']	480.272318	1.8451999999999995	both	mcebio	pluskal_mce_1D1_I19_id
DRRWBCNQOKKKOL-UHFFFAOYSA-N	DRRWBCNQOKKKOL	COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1	COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1	Eupatilin	"['Eupatilin', '22368-21-4', 'Euptailin', '2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one', ""5,7-Dihydroxy-3',4',6-trimethoxyflavone"", 'CHEBI:4932', 'NSC 122413', 'NSC-122413', 'CHEMBL312750', '2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one', 'MFCD13194819', '4D58O05490', 'UNII-4D58O05490', 'EUPATILIN [WHO-DD]', 'SCHEMBL1033509', 'Eupatilin, >=98% (HPLC)', 'DTXSID30176904', '2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one', 'BCP09703', 'EX-A7726', 'HY-N0783', 'BDBM50060926', 'HB3894', 'LMPK12111228', 'NSC122413', 's3846', 'SC3971', 'AKOS015917432', 'AC-7926', 'AM84796', 'CCG-267966', 'CS-5407', 'AS-56084', 'SY231676', ""5,7-dihydroxy-3',4',6-trimethoxy flavone"", 'E1409', 'FT-0686610', 'NS00116298', '4-(2-METHACRYLOXY-ETHYL-1-OXY)BENZOICACID', 'A878565', 'Q3060385', '2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one', '2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one #', '4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-', '2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, 9CI', ""2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one; 5,7-Dihydroxy-3',4',6-trimethoxyflavone; 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one; 4H-1-Benzopyran-4-one, 2-(3,4-diMethoxyphenyl)-5,7-dihydroxy-6-Methoxy-"", 'C10040', 'Eupatilin', 'Eupatilin', '22368-21-4']"	344.089603	0.6763999999999997	both	mcebio	pluskal_mce_1D1_I19_id
KXGHHSIMRWPVQM-JWFUOXDNSA-N	KXGHHSIMRWPVQM	CC1CCC=C2C(=O)CC3OOC(C)(C)C3C21C	C[C@@H]1CCC=C2C(=O)C[C@H]3OOC(C)(C)[C@H]3[C@]21C	Nardosinone	['Nardosinone', '23720-80-1', '5VA93HYL8U', '(3aR,9R,9aR,9bS)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one', 'Nardosinon', 'UNII-5VA93HYL8U', 'CHEMBL1933702', 'DTXSID50946520', 'HMS3886H16', 'HY-N0380', 'MFCD21363103', 's9093', 'AKOS026674260', 'CCG-266967', 'AC-34250', 'AS-82734', 'CS-0008922', 'Q-100953', 'Q15425798', '1,3a,4,7,8,9,9a,9b-Octahydro-1,1,9,9a-tetramethyl-5H-naphtho(2,1c)(1,2)dioxol-5-one', '(3aR,9R,9aR,9bS)-1,1,9,9a-Tetramethyl-3a,4,7,8,9,9a-hexahydro-1H-naphtho[2,1-c][1,2]dioxol-5(9bH)-one', '(3aR,9R,9aR,9bS)-1,3a,4,7,8,9,9a,9b-Octahydro-1,1,9,9a-tetramethyl-5H-naphtho[2,1-c][1,2]dioxol-5-one', '5H-Naphtho[2,1-c][1,2]dioxol-5-one, 1,3a,4,7,8,9,9a,9b-octahydro-1,1,9,9a-tetramethyl-, (3aR,9R,9aR,9bS)-', '5H-Naphtho[2,1-c][1,2]dioxol-5-one, 1,3a,4,7,8,9,9a,9b-octahydro-1,1,9,9a-tetramethyl-, [3aR-(3aalpha,9alpha,9aalpha,9balpha)]-', 'Nardosinone', 'Nardosinone', '23720-80-1']	250.156895	3.047000000000001	missing	mcebio	pluskal_mce_1D1_I19_id
MNIPYSSQXLZQLJ-UHFFFAOYSA-N	MNIPYSSQXLZQLJ	O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	Aceclofenac	"['Aceclofenac', '89796-99-6', 'Preservex', 'Aceclofenaco', 'Aceclofenacum', 'Hifenac', 'Aceclofenac betadex', 'Aceclofenacum [Latin]', 'Cincofen', 'Clanza', 'CHEBI:31159', 'UNII-RPK779R03H', 'BRN 4884476', 'RPK779R03H', 'DTXSID7045522', 'MFCD00864296', 'Airtal', '2-(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetoxy)acetic acid', 'PR-82/3', '2-(o-(2,6-Dichloranilino)phenylacetoxy)essigsaeure', 'Aceclofenac-d4,13C2(major)', 'DTXCID5025522', '2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid', '2-((2,6-dichlorophenyl)amino)phenylacetoxyacetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetoxyacetic acid', 'Aceclofenacum (Latin)', 'NCGC00016957-01', 'Glycolic Acid [o-(2,6-Dichloroanilino)phenyl]acetate Ester', '2-(2-(2-(2,6-dichlorophenylamino)phenyl)acetoxy)acetic acid', 'Glycolic acid, (o-(2,6-dichloroanilino)phenyl)acetate (ester)', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid carboxymethyl ester', '2-[(2,6-dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester', 'CAS-89796-99-6', 'ACECLOFENAC (MART.)', 'ACECLOFENAC [MART.]', ""2-[(2',6'-dichlorophenyl)amino]phenylacetoxyacetic acid"", 'Aceclofenaco [Spanish]', 'ACECLOFENAC (EP MONOGRAPH)', 'ACECLOFENAC [EP MONOGRAPH]', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, carboxymethyl ester', 'SMR000718629', 'SR-01000802972', 'Aceclofenac [INN:BAN]', ""2-((2',6'-dichlorophenyl)amino)phenylacetoxyacetic acid"", 'ClanzaCR', '2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, carboxymethyl ester', '(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetoxy)acetic acid', 'Aceclofenac (TN)', 'Prestwick_772', 'Aceclofenac (JAN/INN)', 'ACECLOFENAC [MI]', 'Prestwick0_000175', 'Prestwick1_000175', 'Prestwick2_000175', 'Prestwick3_000175', 'ACECLOFENAC [INN]', 'ACECLOFENAC [JAN]', 'SCHEMBL25734', 'ACECLOFENAC [WHO-DD]', 'BSPBio_000069', 'MLS001032069', 'MLS001304028', 'MLS002154226', 'CHEMBL93645', 'SPBio_001990', '2-[2-(2,6-Dichloroanilino)phenylacetoxy]acetic Acid', 'BPBio1_000077', 'Aceclofenac, >=98% (HPLC)', 'M01AB16', 'M02AA25', 'Aceclofenac for peak identification', 'HMS1568D11', 'HMS2090G07', 'HMS2095D11', 'HMS2231B03', 'HMS3371A10', 'HMS3712D11', 'HMS3873I03', 'BCP11932', 'HY-B0634', 'Tox21_110710', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester;', 'ACECLOFENAC BETADEX [WHO-DD]', 'BDBM50109016', 's4835', 'AKOS005516194', 'Tox21_110710_1', 'AB07468', 'AC-5282', 'Aceclofenac 1.0 mg/ml in Acetonitrile', 'CCG-213835', 'DB06736', 'KS-5033', 'NCGC00016957-02', 'NCGC00016957-03', 'NCGC00016957-05', 'BA164135', 'Aceclofenac 100 microg/mL in Acetonitrile', 'FT-0621715', 'NS00000078', 'D01545', 'EN300-7361916', 'Q481757', '2-(2,6-dichlorophenylamine)phenylacetoxyacetic acid', 'SR-01000802972-2', 'SR-01000802972-3', 'BRD-K68538666-001-03-2', 'Glycolic acid (o-(2,6-dichloroanilino)phenyl)acetate', '2-[[2[2[(2,6-Dichlorophenyl)Amino]Phenyl]Acetyl]Oxy]Acetic Acid', '2-({2-[2-(2,6-DICHLOROANILINO)PHENYL]ACETYL}OXY)ACETIC ACID', 'Aceclofenac for peak identification, European Pharmacopoeia (EP) Reference Standard', '1795019-63-4', '[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid', 'BBL010788', 'STK594349', 'Aceclofenac', 'Aceclofenac', '89796-99-6']"	353.022163	3.0913700000000013	both	mcebio	pluskal_mce_1D1_I19_id
FCHVXNVDFYXLIL-WRJNSLSBSA-N	FCHVXNVDFYXLIL	CC12CC3(O)OC(O1)C1(COC(=O)c4ccc(O)cc4)C3CC21OC1OC(CO)C(O)C(O)C1O	C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Oxypaeoniflorin	['Oxypaeoniflorin', 'Oxypaeoniflora', '39011-91-1', 'UNII-3A7O4NBD5S', '3A7O4NBD5S', 'OXYPEONIFLORIN', 'NSC 258310', 'NSC-258310', 'J17.727J', 'beta-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-TETRAHYDRO-5-HYDROXY-5B-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL', 'beta-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl', 'SCHEMBL4087053', 'CHEMBL4871716', 'CHEBI:132789', 'HY-N0748', 'MFCD00869478', 'AKOS040756009', 'CS-3645', '[(1aR,2S,3aR,5R,5aR,5bS)-1a-(beta-D-glucopyranosyloxy)-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl 4-hydroxybenzoate', 'AC-34571', 'MS-29219', 'NS00093950', 'A873733', 'Q27256957', '(((1AR)-3A.BETA.,5,5A.BETA.,5B-TETRAHYDRO-5.BETA.-HYDROXY-5B.BETA.-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2.ALPHA.,5-METHANO-3,4-DIOXA-1H-CYCLOBUTA(CD)PENTALEN)-1A.BETA.(2H)-YL).BETA.-D-GLUCOPYRANOSIDE', '(((1AR)-3Abeta,5,5Abeta,5B-TETRAHYDRO-5beta-HYDROXY-5Bbeta-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2alpha,5-METHANO-3,4-DIOXA-1H-CYCLOBUTA(CD)PENTALEN)-1Abeta(2H)-YL)beta-D-GLUCOPYRANOSIDE', '((2S,3R,5R,6R,8S)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-6-HYDROXY-8-METHYL-9,10-DIOXATETRACYCLO(4.3.1.02,5.03,8)DEC-2-YL)METHYL 4-HYDROXYBENZOATE', '((2S,3R,5R,6R,8S)-3-(beta-D-GLUCOPYRANOSYLOXY)-6-HYDROXY-8-METHYL-9,10-DIOXATETRACYCLO(4.3.1.02,5.03,8)DEC-2-YL)METHYL 4-HYDROXYBENZOATE', '.BETA.-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-TETRAHYDRO-5-HYDROXY-5B-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL', '.BETA.-D-GLUCOPYRANOSIDE, TETRAHYDRO-5-HYDROXY-5B-(((4-HYDROXYBENZOYL)OXY)METHYL)-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL, (1AR-(1A.ALPHA.,2.BETA.,3A.ALPHA.,5.ALPHA.,5A.ALPHA.,5B.ALPHA.))-', 'beta-D-Glucopyranoside, tetrahydro-5-hydroxy-5b-(((4-hydroxybenzoyl)oxy)methyl)-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, (1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha))-', 'Oxypaeoniflorin', 'Oxypaeoniflorin', '39011-91-1']	496.158076	-2.169019999999997	both	mcebio	pluskal_mce_1D1_I19_id
LCQLHJZYVOQKHU-VKHMYHEASA-N	LCQLHJZYVOQKHU	NC(=O)NC(CCC(=O)O)C(=O)O	NC(=O)N[C@@H](CCC(=O)O)C(=O)O	Carglumic acid	['Carglumic acid', '1188-38-1', 'N-Carbamyl-L-glutamic acid', '(S)-2-ureidopentanedioic acid', 'Carbaglu', 'N-Carbamylglutamate', 'N-Carbamoyl-L-glutamic acid', 'Ureidoglutaric acid', '(2S)-2-(carbamoylamino)pentanedioic acid', 'Carbamylglutamic acid', 'Carbamino-L-glutamic acid', 'L-N-Carbamoylglutamic acid', 'carbamylglutamate', 'N-Carbamyl-L-glutamate', 'acido carglumico', 'acide carglumique', 'acidum carglumicum', 'UNII-5L0HB4V1EW', '5L0HB4V1EW', 'OE-312', 'L-Glutamic acid, N-(aminocarbonyl)-', 'CHEBI:71028', 'Glutamic acid, N-carbamoyl-, L-', 'OE 312', 'NSC-760124', 'N-carbamoyl-L-glutamate', 'CARBAMYL-L-GLUTAMIC ACID', 'DTXSID7046706', 'OE312', 'n-carbamoylglutamate', 'NSC 760124', 'OE 312 (LABORATORY CODE DESIGNATION)', 'CARGLUMIC ACID (MART.)', 'CARGLUMIC ACID [MART.]', 'CARGLUMIC ACID (USP-RS)', 'CARGLUMIC ACID [USP-RS]', 'DTXCID5026706', 'Carglumic acid [INN]', 'N-Carbamyl-glutamic Acid', 'Carbaglu (TN)', 'CAS-1188-38-1', 'N-(Aminocarbonyl)-L-glutamic acid(carglumic acid)', 'Carglumic acid [USAN:INN]', 'carglumic-acid', 'MFCD00047874', 'NCGC00167549-01', 'CARGLUMIC ACID [MI]', 'CARGLUMIC ACID [JAN]', 'CARGLUMIC ACID [USAN]', 'SCHEMBL373546', 'CARGLUMIC ACID [VANDF]', 'GTPL7458', 'CARGLUMIC ACID [WHO-DD]', 'CHEMBL1201780', 'Carglumic acid (JAN/USAN/INN)', 'CARGLUMIC ACID [EMA EPAR]', 'BCP16753', 'HY-B0711', 'Tox21_112544', 'CARGLUMIC ACID [ORANGE BOOK]', 's5301', 'AKOS010384789', 'N-carbamyl-L-glutamic acid crystalline', 'Tox21_112544_1', 'CS-8208', 'DB06775', 'NCGC00274073-01', 'DS-17934', 'NS00008491', 'C-1805', 'C05829', 'D07130', 'EN300-122612', 'A804117', 'Q822884', 'J-507608', 'Z756468010', 'Carglumic Acid, United States Pharmacopeia (USP) Reference Standard', 'Carglumic acid', 'Carglumic Acid', '1188-38-1']	190.058971	-1.0273000000000003	both	mcebio	pluskal_mce_1D1_I20_id
OWQUZNMMYNAXSL-UHFFFAOYSA-N	OWQUZNMMYNAXSL	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	diphenylpyraline	['diphenylpyraline', '147-20-6', 'Diphenylpyrilene', 'Allergen', 'Hispril', 'Diphenylpyralamine', 'Lyssipoll', 'Belfene', 'Dayfen', 'Histryl', 'Histyn', 'Mepiben', 'Neargal', '4-(Benzhydryloxy)-1-methylpiperidine', '4-(Diphenylmethoxy)-1-methylpiperidine', 'Difenilpiralina', 'AN 1041', 'Diphenylpyralinum', '1-Methyl-4-piperidyl benzhydryl ether', '4-DIPHENYLMETHOXY-1-METHYLPIPERIDINE', 'Diphenylpyraline (INN)', '4-(benzhydryloxy)-N-methylpiperidine', 'PIPERIDINE, 4-(DIPHENYLMETHOXY)-1-METHYL-', 'CHEMBL1492', 'N-Methylpiperidyl-(4)-benzhydrylaether salzsauren salze', 'P 253', '1-methyl-4-hydroxypiperidine benzhydryl ether', 'CHEBI:59788', '33361OE3AV', '4-benzhydryloxy-1-methyl-piperidine', 'Hystryl', 'DIPHENYLPYRALINE [INN]', 'Diphenylpyraline [INN:BAN]', 'Difenilpiralina [INN-Spanish]', 'Diphenylpyralinum [INN-Latin]', '4-benzhydryloxy-1-methylpiperidine', 'NSC61825', 'NCGC00016395-01', 'CAS-132-18-3', 'EINECS 205-686-7', 'BRN 0245467', 'UNII-33361OE3AV', 'N-Methylpiperidyl-(4)-benzhydrylaether salzsauren salze [German]', 'Diafen (Salt/Mix)', 'Spectrum_001002', '4-[(diphenylmethyl)oxy]-1-methylpiperidine', 'Prestwick0_000707', 'Prestwick1_000707', 'Prestwick2_000707', 'Prestwick3_000707', 'Spectrum2_000982', 'Spectrum3_000401', 'Spectrum4_000521', 'Spectrum5_000917', 'NCIOpen2_007716', 'Oprea1_289175', 'BSPBio_000893', 'BSPBio_001922', 'DIPHENYLPYRALINE [MI]', 'KBioGR_001121', 'KBioSS_001482', '5-21-01-00053 (Beilstein Handbook Reference)', 'DivK1c_000851', 'SCHEMBL119077', 'SPBio_001043', 'SPBio_002814', 'BPBio1_000983', 'GTPL7165', 'DIPHENYLPYRALINE [VANDF]', 'DTXSID3022952', 'KBio1_000851', 'KBio2_001482', 'KBio2_004050', 'KBio2_006618', 'KBio3_001142', 'DIPHENYLPYRALINE [WHO-DD]', 'NINDS_000851', 'BDBM50241333', 'N-Methyl-4-(Benzhydryloxy)piperidine', 'AKOS015889312', 'AC-9855', 'DB01146', 'IDI1_000851', 'NCGC00016395-02', 'NCGC00016395-03', 'NCGC00178908-01', 'NCGC00178908-02', '4-(Diphenylmethoxy)-1-(methyl)piperidine', 'MS-23999', 'SBI-0051354.P003', 'HY-107431', 'AB00053461', 'CS-0028462', 'FT-0657213', 'NS00009804', 'D07862', 'AB00053461_14', 'AB00053461_15', 'A808623', 'EN300-18530977', 'L001180', 'PIPERIDINE, 4-(DIPHENYLMETHOXY)-1-METHYL', 'Q411150', 'BRD-K22936972-003-05-3', 'BRD-K22936972-003-15-2', '132-18-3', 'Diphenylpyraline (hydrochloride)', 'Diphenylpyraline hydrochloride', 'Diphenylpyraline HCl', 'Allerzine', '4-Diphenylmethoxy-1-methylpiperidine hydrochloride', 'Diafen hydrochloride', 'Histalert', 'Diafen', 'Sumadil', 'Belfene hydrochloride', 'Hispril hydrochloride', 'Diphenpyraline hydrochloride', '4-Diphenylmethoxy-1-methylpiperidine HCl', 'Piperidine, 4-(diphenylmethoxy)-1-methyl-, hydrochloride', 'Diphenylpyraline hydrochloride [JAN]', 'NSC-61825', '1-Methylpiperidyl-4-benzhydrylether hydrochloride', '4-(Diphenylmethoxy)-1-methylpiperidine hydrochloride', 'MLS000069803', 'G9FU7F1E87', 'DTXSID7047772', 'Piperidine, 4-(diphenylmethoxy)-1-methyl-, hydrochloride (1:1)', '4-benzhydryloxy-1-methylpiperidine;hydrochloride', 'Lergoban', 'SMR000059141', '1-Methyl-4-piperidyl benzhydryl ether hydrochloride', '4-(Benzhydryloxy)-1-methylpiperidine hydrochloride', 'Piperidine, 4-diphenylmethoxy-1-methyl-, hydrochloride', 'DTXCID7027752', 'Diafen (antihistamine)', 'Aerogastol', 'Anginosan', 'Diphenylpyraline hydrochloride (JAN)', 'CHEBI:31508', 'EINECS 205-049-3', 'NSC 61825', 'UNII-G9FU7F1E87', 'SR-01000721836', 'Prestwick_969', 'Hispril (TN)', 'Diafen, antihistamine', 'Diphenylpyraline hydrochloride [USP:JAN]', 'Opera_ID_182', 'CHEMBL1564', '4-benzhydryloxy-1-methyl-piperidine hydrochloride', 'MLS001148620', 'MLS002222284', 'SCHEMBL212198', 'SPECTRUM1500258', 'HMS1570M15', 'HMS1920I08', 'Pharmakon1600-01500258', 'AMY23402', 'HY-B0970', 'Tox21_110419', 'CCG-40200', 'MFCD00012835', 'NSC756730', 'AKOS022180771', 'Tox21_110419_1', 'AC-9856', 'CS-4455', 'NSC-756730', 'NCGC00016395-06', 'NCGC00094658-01', 'NCGC00094658-02', 'AS-37666', 'DIPHENYLPYRALINE HYDROCHLORIDE [MI]', 'DB-042095', 'DIPHENYLPYRALINE HYDROCHLORIDE [VANDF]', 'FT-0625284', 'S5656', 'SW197055-3', 'DIPHENYLPYRALINE HYDROCHLORIDE [MART.]', 'VU0244457-6', 'D01172', 'DIPHENYLPYRALINE HYDROCHLORIDE [WHO-DD]', '4-(Benzhydryloxy)-1-methylpiperidinehydrochloride', 'DIPHENYLPYRALINE HYDROCHLORIDE [ORANGE BOOK]', 'J-006136', 'SR-01000721836-4', 'Q27104196', '4-Diphenylmethoxy-1-methylpiperidine hydrochloride, 95%', 'Diphenylpyraline Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'diphenylpyraline', 'Diphenylpyraline (hydrochloride)', '132-18-3']	281.177964	3.777380000000002	positive	mcebio	pluskal_mce_1D1_I20_id
GWBPFRGXNGPPMF-UHFFFAOYSA-N	GWBPFRGXNGPPMF	CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	sulfanitran	"['sulfanitran', '122-16-7', 'APNPS', 'N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]acetamide', 'component of Novastat', ""4'-((p-Nitrophenyl)sulfamoyl)acetanilide"", 'Acetamide, N-(4-(((4-nitrophenyl)amino)sulfonyl)phenyl)-', 'NSC 77120', 'NSC-77120', 'NSC 217299', 'NSC-217299', ""N(sup4)-Acetyl-4'-nitrosulfanilanilide"", 'QT35T5T35Q', '1353867-79-4', 'DTXSID4045898', 'NSC77120', 'N-(4-(N-(4-nitrophenyl)sulfamoyl)phenyl)acetamide', 'N(sup4)-Acetyl-N(sup1)-(p-nitrophenyl)sulfanilamide', 'NSC217299', 'N(sup4)-Acetyl-N(sup1)-(4-nitrophenyl)sulfanilamide', 'NCGC00095045-01', 'N4-Acetyl-N1-(4-nitrophenyl)sulfanilamide', ""Acetanilide, 4'-((p-nitrophenyl)sulfamoyl)-"", 'DTXCID2025898', 'Sulfanitrano', 'Sulfanitranum', 'N-[4-[[(4-Nitrophenyl)a-mino]sulfonyl]phenyl-13C6]acetamide', ""4'-[(p-Nitrophenyl)sulfamoyl]acetanilide"", 'CAS-122-16-7', ""Acetanilide, 4'-[(p-nitrophenyl)sulfamoyl]-"", 'SR-05000001857', 'Sulfanitranum [INN-Latin]', 'Sulfanitrano [INN-Spanish]', 'Acetamide, N-[4-[[(4-nitrophenyl)amino]sulfonyl]phenyl]-', 'UNII-QT35T5T35Q', 'Sulfanitran [USAN:INN:BAN]', 'Sulfanitran, ~85%', 'Spectrum_001693', 'SULFANITRAN [MI]', 'Spectrum3_001755', 'Spectrum4_000858', 'Spectrum5_001477', 'SULFANITRAN [INN]', 'Sulfanitran (USAN/INN)', 'SULFANITRAN [USAN]', 'SULFANITRAN [MART.]', 'Oprea1_470804', 'SCHEMBL93837', 'BSPBio_003490', 'KBioGR_001495', 'KBioSS_002173', 'MLS004774076', 'DivK1c_000830', 'SPECTRUM1503339', 'CHEMBL493636', 'SULFANITRAN [GREEN BOOK]', 'HMS502J12', 'KBio1_000830', 'KBio2_002173', 'KBio2_004741', 'KBio2_007309', 'KBio3_002710', 'CHEBI:114204', 'GWBPFRGXNGPPMF-UHFFFAOYSA-N', 'NINDS_000830', 'HMS1922A20', 'HMS2093E09', 'Pharmakon1600-01503339', 'HY-B0947', 'Tox21_111401', 'BDBM50248248', 'MFCD00024598', 'NSC758458', ""N(4)-Acetyl-4'-nitrosulfanilanilide"", 'AKOS003980372', 'Tox21_111401_1', 'CCG-213164', 'CS-4420', 'DB11463', 'NSC-758458', 'UNISTAT 2 COMPONENT SULFANITRAN', 'IDI1_000830', 'NCGC00095045-02', 'NCGC00095045-03', 'NCGC00095045-05', 'BS-14665', 'SMR003500745', 'SBI-0052913.P002', 'FT-0631698', 'N4-Acetyl-N1-(4-nitrophenyl)-sulfanilamide', 'NS00000186', 'C71835', 'D05951', 'AB00052349_02', 'N(4)-Acetyl-N(1)-(p-nitrophenyl)sulfanilamide', 'Sulfanitran, VETRANAL(TM), analytical standard', 'J-004768', 'N-(4-[(4-Nitroanilino)sulfonyl]phenyl)acetamide #', 'SR-05000001857-1', 'SR-05000001857-3', 'BRD-K76845197-001-01-3', 'Q27195401', 'Acetamide, N-[4-[[ (4-nitrophenyl)amino]sulfonyl]phenyl]-', 'N4-ACETYL-N1-(4-NITROPHENYL)-SULFANILAMIDE, TECH.', 'N-{4-[(4-nitrophenyl)sulfamoyl]phenyl}acetamide', 'STL139243', 'DB-041653', 'Acetamide, N-?[4-?[[(4-?nitrophenyl)?amino]?sulfonyl]?phenyl]?-', 'sulfanitran', 'Sulfanitran', '122-16-7']"	335.057592	1.10416	negative	mcebio	pluskal_mce_1D1_I20_id
KVKRFLVYJLIZFD-OQVAHBRNSA-N	KVKRFLVYJLIZFD	CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1	CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1	Jujuboside A	['Jujuboside A', '55466-04-1', 'PN3SW9GZ6X', 'EX-A8003C', 'CHEBI:177582', 'DTXSID601317892', 'Jujuboside A, >=97% (HPLC)', 'HY-N0659', 'AKOS025311230', 'CCG-270655', 'CS-7861', 'alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[O-beta-D-glucopyranosyl-(1-->6)-O-[beta-D-xylopyranosyl-(1-->2)]-beta-D-glucopyranosyl-(1-->3)]-', 'S9213', 'C17831', 'Q-100636', '(3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[O-beta-D-glucopyranosyl-(1-->6)-O-[beta-D-xylopyranosyl-(1-->2)]-beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranoside', 'Jujuboside A', 'Jujuboside A', '55466-04-1']	1206.603333	-2.71819999999998	both	mcebio	pluskal_mce_1D1_I20_id
WBPYTXDJUQJLPQ-VMXQISHHSA-N	WBPYTXDJUQJLPQ	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	Tylosin	['Tylosin', 'Tylosin A', 'Tylosine', 'Tylan', 'Tylocine', 'Tilosina', 'Tylosinum', '1401-69-0', 'Vubityl 200', 'Fradizine', 'UNII-YEF4JXN031', 'YEF4JXN031', 'CHEBI:17658', 'HSDB 7022', 'Tylosine [INN-French]', 'Tylosinum [INN-Latin]', 'Tilosina [INN-Spanish]', 'EINECS 215-754-8', 'Tylosin [USP:INN:BAN]', 'AI3-29799', 'DTXSID3043996', '8026-48-0', 'Tylosine (INN-French)', 'Tylosinum (INN-Latin)', 'Tilosina (INN-Spanish)', 'TYLOSIN (MART.)', 'TYLOSIN [MART.]', 'TYLOSIN (USP-RS)', 'TYLOSIN [USP-RS]', 'Tylosin (USP:INN:BAN)', '2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', 'TYLOSIN (USP IMPURITY)', 'TYLOSIN [USP IMPURITY]', 'TYLOSIN (USP MONOGRAPH)', 'TYLOSIN [USP MONOGRAPH]', '(10E,12E)-(3R,4S,5S,6R,8R,14S,15R)-14-((6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxymethyl)-5-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-dimethylamino-beta-D-glucopyranosyl)oxy)-6-formylmethyl-3-hydroxy-4,8,12-trimethyl-9-oxoheptadeca-10,12-dien-15-olide', 'SR-05000002057', '(10E,12E)-(3R,4S,5S,6R,8R,14S,15R)-14-((6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxymethyl)-5-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-l-ribo-hexopyranosyl)-3-dimethylamino-beta-d-glucopyranosyl)oxy)-6-formylmethyl-3-hydroxy-4,8,12-trimet', 'Tylosin Base', 'Tylosinum (Latin)', '((2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-(3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy)-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl)methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', '[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', 'Tylan (TN)', 'Tylan 50', 'Tylosin A; Fradizine', 'Tylosin (USP/INN)', 'Tylan 200', 'TYLOSIN [INN]', 'TYLOSIN [MI]', 'SCHEMBL3081', 'BSPBio_003548', 'TYLOSIN [GREEN BOOK]', 'CHEMBL42743', 'SPECTRUM1505312', 'Tylovet 200 mg/mL Injection', 'SCHEMBL16931534', 'HY-B0519A', 'WBPYTXDJUQJLPQ-VMXQISHHSA-N', 'DTXCID001473373', 'HMS1922B22', 'HMS2093B11', 'Pharmakon1600-01505312', 'CCG-38343', 'LMPK04000004', 'NSC758961', 's5108', 'AKOS037515746', 'CS-3442', 'DB11475', 'NCGC00263955-02', 'Tylosin-d3 (100 Mug/mL in Methanol)', 'E713', 'Tylosin A 100 microg/mL in Acetonitrile', 'SBI-0206754.P001', 'Tylan 200 Injection, Tylan 50 Injection', 'C01457', 'D02490', 'AB00959655_03', 'AB00959655_04', 'Q411462', 'SR-05000002057-1', 'SR-05000002057-2', 'SR-05000002057-3', 'BRD-K37753391-046-03-2', '((2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl)oxy)-2-ethyl-14-hydroxy-5, 9,13-trimethyl-8, 16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl)methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', '[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', '2-[(4R,5S,6S,7R,9R,11E,13Z,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', 'Antibiotic obtained from cultures of Streptomyces fradiae, or the same substance produced by any other means', 'NSC-758961', 'MFCD09881413', '6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', 'Tylosin', 'Tylosin', '1401-69-0']	915.51915	1.8335000000000103	both	mcebio	pluskal_mce_1D1_I20_id
QYTDEUPAUMOIOP-UHFFFAOYSA-N	QYTDEUPAUMOIOP	CC1(C)CCCC(C)(C)N1[O]	CC1(C)CCCC(C)(C)N1[O]	TEMPO	['TEMPO', '2564-83-2', '2,2,6,6-Tetramethyl-1-piperidinyloxy', '2,2,6,6-Tetramethylpiperidine 1-oxyl', '2,2,6,6-Tetramethylpiperidoxyl', '1-Piperidinyloxy, 2,2,6,6-tetramethyl-', '2,2,6,6-Tetramethylpiperidinyloxy', 'VQN7359ICQ', '(2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl', 'CHEBI:32849', 'PIPERIDINOOXY, 2,2,6,6-TETRAMETHYL-', 'MFCD00009599', '2,2,6,6-Tetramethyl-1-oxylpiperidine', '2,2,6,6-Tetramethyl piperidine-N-oxyl', 'Tanane', '(2,2,6,6-tetramethylpiperidin-1-yl)oxyl', '1-Piperidinyloxy, 2,2,6,6-tetramethyl- (9CI)', '2,2,6,6-Tetramethylpiperidine 1-Oxyl Free Radical', 'Tanan', 'Tetramethylpiperidinooxy', '2,2,6,6-Tetramethylpiperidine-1-oxyl free radical, 98%', 'Tetramethylpiperidine nitroxide', '2,2,6,6-Tetramethylpiperidinooxyl', 'EINECS 219-888-8', 'tempo, free radical', 'BRN 1422418', 'TEMPO [MI]', 'UNII-VQN7359ICQ', 'CCRIS 8316', 'CHEMBL606971', 'TEMPO, 98%', 'DTXSID2073300', 'AMY23375', 'AKOS015902714', 'TEMPO, purified by sublimation, 99%', 'CCG-207968', 'CS-W001187', 'HY-W001187', '2,2,6,6-Tetramethylpiperindyl-1-oxide', '2,2,6,6-Tetramethylpiperidinooxy radical', 'BP-20268', '1,1,5,5-Tetramethylpentamethylene nitroxide', 'FT-0609130', 'T1560', 'EN300-125971', 'Z-1024', '2,2,6,6-tetramethylpiperidinooxy, free radical', '1-PIPERIDINYLOXY,2,2,6,6-TETRAMETHYL-,', 'A817947', '1-$l^{1}-oxidanyl-2,2,6,6-tetramethylpiperidine', '1-Oxy-2,2,6,6-tetramethylpiperidine, free radical', '2,2,6,6-TETRAMETHYLPENTAMETHYLENE NITROXIDE', '1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-piperidine', '2,2,6,6-Tetramethyl-1-piperidinyloxy, free radical', 'Z1255386734', '4-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDINE-1-OXYL-', '2,2,6,6-Tetramethylpiperidine 1-oxyl, free radical - solid melt', '125012-91-1', '126517-51-9', '25657-03-8', '26933-82-4', '2,2,6,6-tetramethylpiperidinyl-1-oxide', '2,2,6,6-tetramethylpiperidine-1-yloxy', 'TEMPO', 'Tempo', '2564-83-2']	156.138839	2.375000000000001	missing	mcebio	pluskal_mce_1D1_I20_id
ZWVZORIKUNOTCS-OAQYLSRUSA-N	ZWVZORIKUNOTCS	Cc1c2nc(-c3c(NCC(O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1	Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1	BMS-536924	['BMS-536924', '468740-43-4', 'BMS536924', 'BMS 536924', '4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone', '40E3AZG1MX', 'CHEMBL401930', '(S)-4-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)-3-(4-methyl-6-morpholino-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one', 'CS-0117', 'HY-10262', 'KIN001-126', '(3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one', 'UNII-40E3AZG1MX', '(S)-4-((2-(3-CHLOROPHENYL)-2-HYDROXYETHYL)AMINO)-3-(4-METHYL-6-MORPHOLINO-1H-BENZO(D)IMIDAZOL-2-YL)PYRIDIN-2(1H)-ONE', '4-(((2S)-2-(3-CHLOROPHENYL)-2-HYDROXYETHYL)AMINO)-3-(7-METHYL-5-(4-MORPHOLINYL)-1H-BENZIMIDAZOL-2-YL)-2(1H)-PYRIDINONE', 'N6I', 'MLS006011171', 'SCHEMBL4132577', 'SCHEMBL15974144', 'BDBM27879', 'CHEBI:91454', 'BCP02116', 'EX-A4566', 'NSC761760', 's1012', 'BMS 536924 [WHO-DD]', 'AKOS024458339', 'AKOS025149514', 'CCG-269544', 'NSC-761760', 'NCGC00346460-02', 'NCGC00346460-04', 'NCGC00346460-05', 'NCGC00346460-06', '4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one', 'AC-32997', 'AS-78828', 'SMR004702940', 'SW218124-2', 'D94990', 'BMS-536924, >=98% (HPLC)', 'J-514217', 'BRD-K34581968-001-01-2', 'Q27163296', 'Q27258319', '2(1H)-PYRIDINONE, 4-(((2S)-2-(3-CHLOROPHENYL)-2-HYDROXYETHYL)AMINO)-3-(7-METHYL-5-(4-MORPHOLINYL)-1H-BENZIMIDAZOL-2-YL)-', '4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-morpholinyl)-1,3-dihydrobenzimidazol-2-ylidene]-2-pyridinone', '4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydropyridin-2-one', '4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[7-methyl-5-(morpholin-4-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydropyridin-2-one', 'Insulin-like Growth Factor-1 Receptor Inhibitor', 'BMS-536924', 'BMS-536924', '468740-43-4']	479.172417	3.082930000000001	both	mcebio	pluskal_mce_1D1_I20_id
DKMACHNQISHMDN-RPLLCQBOSA-N	DKMACHNQISHMDN	CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1	CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1	Almorexant	['Almorexant', 'ACT-078573', 'Almorexant [INN]', '871224-64-5', '1266467-63-3', '(R)-2-((S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide', 'UNII-9KCW39P2EI', '9KCW39P2EI', 'CHEMBL455136', '(2R)-2-((1S)-6,7-dimethoxy-1-{2-(4-(trifluoromethyl)phenyl)ethyl}-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide', 'Almorexant (INN)', '(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide', '(R)-2-((R)-6,7-DIMETHOXY-1-(4-(TRIFLUOROMETHYL)PHENETHYL)-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)-N-METHYL-2-PHENYLACETAMIDE', '(R)-2-((S)-6,7-diMethoxy-1-(4-(trifluoroMethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-Methyl-', '913358-93-7', '((2r)-2-((1s)-6,7-dimethoxy-1-(2-(4-trifluoromethylphenyl)-ethyl)-3,4-dihydro-1h-isoquinolin-2-yl)-n-methyl-2-phenylacetamide)', '(2R)-2-((1S)-6,7-DIMETHOXY-1-(2-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)-N-METHYL-2-PHENYLACETAMIDE', 'ALMOREXANT [MI]', 'ALMOREXANT [WHO-DD]', 'SCHEMBL196577', 'GTPL2886', 'CHEBI:177401', 'BCPP000414', 'DTXSID801007352', 'BCP02616', 'BDBM50292929', 'MFCD22419385', 'AKOS016011276', 'BCP9000275', 'DB06673', 'NCGC00378603-03', 'AC-24400', 'AS-17049', 'HY-10805', 'NS00072173', 'D09964', 'Q4355941', '(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(triluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide', '(2r)-2-{(1S)-6,7-dimethoxy-1-[2-(4-trifluoromethyl-phenyl)-ethyl]-3,4-dihydro-1h-isoquinolin-2-yl}-n-methyl-2-phenyl-acetamide', 'Almorexant HCl', 'Almorexant (hydrochloride)', 'Almorexant hydrochloride', 'O4Z94D9A99', 'act-078573 hydrochloride', 'UNII-O4Z94D9A99', '(R)-2-((S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide hydrochloride', '913358-93-7(Almorexant HCl),  871224-64-5 (Almorexant).', '2(1H)-Isoquinolineacetamide, 3,4-dihydro-6,7-dimethoxy-N-methyl-alpha-phenyl-1-(2-(4-(trifluoromethyl)phenyl)ethyl)-, hydrochloride (1:1), (alphaR,1S)-', 'C29H32ClF3N2O3', 'SCHEMBL1935015', 'BCP08993', 'HY-10805A', 'MFCD14636620', 'CCG-270000', 'BA166116', 'ACT-078573 hydrochloride;ACT 078573 hydrochloride;ACT078573 hydrochloride', '(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide;hydrochloride', '(2r)-2-{(1S)-6,7-dimethoxy-1-[2-(4-trifluoromethyl-phenyl)-ethyl]-3,4-dihydro-1h-isoquinolin-2-yl}-n-methyl-2-phenyl-acetamide hydrochloride', '2(1H)-ISOQUINOLINEACETAMIDE, 3,4-DIHYDRO-6,7-DIMETHOXY-N-METHYL-.ALPHA.-PHENYL-1-(2-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-, HYDROCHLORIDE (1:1), (.ALPHA.R,1S)-', '2(1H)_-_Isoquinolineacetamid_e, 3,_4-_dihydro-_6,_7-_dimethoxy-_N-_methyl-_|A-_phenyl-_1-_[2-_[4-_(trifluoromethyl)_phenyl]_ethyl]_-_, hydrochloride (1:1)_, (|AR,_1S)_-', 'Almorexant hydrochloride;ACT-078573 hydrochloride; ACT 078573 hydrochloride; ACT078573 hydrochloride', 'Almorexant', 'Almorexant (hydrochloride)', '913358-93-7']	512.228678	4.543530000000004	both	mcebio	pluskal_mce_1D1_I20_id
PLQMEXSCSAIXGB-SAXRGWBVSA-N	PLQMEXSCSAIXGB	C=C(C(=O)O)C1CCC(C)C2CCC(C)=CC12	C=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21	Artemisinic acid	['Artemisinic acid', 'Artemisic acid', '80286-58-4', '(+)-artemisinic acid', 'Arteannuic acid', '2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid', 'CHEBI:63749', 'MFCD00238540', '53N99527G7', '2-((1r,4r,4as,8ar)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)acrylic acid', '2-((1R,4R,4aS,8aR)-4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)prop-2-enoic acid', 'Artemisinicacid', 'Artemisinic-acid', 'UNII-53N99527G7', 'QING HAO ACID', 'QING HAU ACID', 'Qing Hao acid; Artemisinic acid; Arteannuic acid', 'ARTEMISININIC ACID', 'EC 617-040-5', 'SCHEMBL159983', 'CHEMBL457385', 'ARTEMISINIC ACID [INCI]', 'SINGLEEX ARTEMISINIC ACID', 'PLQMEXSCSAIXGB-SAXRGWBVSA-N', 'HY-N1984', 's9135', '4,11(13)-Cadinadien-12-oic acid', 'AKOS017343176', '4,11(13)-Amorphadien-12-oic acid', 'CCG-266821', 'LMPR0103190015', '1ST14288', 'AC-34595', 'AS-78501', 'CS-0018305', 'C20309', '4,11(13)-Cadinadien-12-oic acid;Artemisic acid', 'A856098', 'Q27132774', '222F86B0-6F56-4D85-98B2-F1B0E146A747', '1-NAPHTHALENEACETIC ACID, 1,2,3,4,4A,5,6,8A-OCTAHYDRO-4,7-DIMETHYL-.ALPHA.-METHYLENE-, (1R,4R,4AS,8AR)-', '1-NAPHTHALENEACETIC ACID, 1,2,3,4,4A,5,6,8A-OCTAHYDRO-4,7-DIMETHYL-.ALPHA.-METHYLENE-, (1R-(1.ALPHA.,4.BETA.,4A.BETA.,8A.BETA.))-', '1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-alpha-methylene-, (1R-(1alpha,4beta,4abeta,8abeta))-', '2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoicacid', 'Artemisinic acid', 'Artemisic acid', '80286-58-4']	234.16198	3.645800000000003	missing	mcebio	pluskal_mce_1D1_I20_id
WKLGNFJHVJIZPK-UHFFFAOYSA-N	WKLGNFJHVJIZPK	COc1ccc(Nc2nn(-c3ccccc3)cc2)cc1	COc1ccc(Nc2nn(-c3ccccc3)cc2)cc1	103141-09-9	['103141-09-9', 'N-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-3-AMINE', 'Fpl 62064', 'Fpl-62064', 'N-(4-methoxyphenyl)-1-phenylpyrazol-3-amine', '1H-Pyrazol-3-amine, N-(4-methoxyphenyl)-1-phenyl-;1H-Pyrazol-3-amine, N-(4-methoxyphenyl)-1-phenyl-', 'FD7168', 'N-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-3-amine', '1H-Pyrazol-3-amine, N-(4-methoxyphenyl)-1-phenyl-', 'SCHEMBL5324598', 'CHEMBL4070705', 'DTXSID30145670', 'WKLGNFJHVJIZPK-UHFFFAOYSA-N', 'AMY15397', 'MFCD00877802', 'AKOS022173446', 'AS-49300', 'HY-105024', 'CS-0024722', 'S0759', '1H-Pyrazol-3-amine,N-(4-methoxyphenyl)-1-phenyl-', '103141-09-9', 'FPL 62064', '103141-09-9']	265.121512	2.2108600000000003	positive	mcebio	pluskal_mce_1D1_I20_id
HKROEBDHHKMNBZ-BYKJOZEVSA-N	HKROEBDHHKMNBZ	CCC(=NO)C(C)=Cc1ccc(F)cc1	CCC(=N/O)/C(C)=C/c1ccc(F)cc1	A-967079	['A-967079', '1170613-55-4', '(1E,3E)-1-(4-Fluorophenyl)-2-methyl-1-penten-3-one oxime', 'A967079', '(1e,3e)-1-(4-fluorophenyl)-2-methylpent-1-en-3-one oxime', '1357350-70-9', 'GTPL6280', 'SCHEMBL4451714', 'CHEMBL3697710', 'BDBM161021', 'DTXSID301336554', 'BCP07185', 'US9108905, 10', 'Q27074095', 'A-967079', 'A-967079', '1170613-55-4']	207.105942	3.4144900000000016	positive	mcebio	pluskal_mce_1D1_I21_id
MFAQYJIYDMLAIM-UHFFFAOYSA-N	MFAQYJIYDMLAIM	CC(C)n1nc(-c2cc3c(ccc(O)c3)[nH]2)c2c(N)ncnc21	CC(C)n1nc(-c2cc3c(ccc(O)c3)[nH]2)c2c(N)ncnc21	PP242	['PP242', '1092351-67-1', 'TORKinib', 'PP-242', 'PP 242', '2-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol', 'Torkinib (PP242)', '2-[4-Amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol', 'H5669VNZ7V', 'DTXSID5048685', 'CHEBI:90679', '2-(4-Amino-1-isopropyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-1H-indol-5-ol', '2-[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]-1h-Indol-5-Ol', '1H-Indol-5-ol, 2-(4-amino-1-(1-methylethyl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-', '2-[4-Amino-1-(1-methylethyl)-1H-pyrazolo-[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol', 'DTXCID5028611', 'CAS-1092351-67-1', 'UNII-H5669VNZ7V', 'EX-7207', 'MLS006011184', 'SCHEMBL298922', 'GTPL5704', 'CHEMBL1241674', 'CHEMBL3988893', 'SCHEMBL21381567', 'BDBM36409', 'CHEBI:95099', 'EX-A034', 'MFAQYJIYDMLAIM-UHFFFAOYSA-N', 'HMS3655B12', 'AMY23716', 'BCP02319', 'Tox21_113072', 'MFCD12196869', 'NSC764515', 's2218', 'AKOS024458060', 'AKOS026750472', 'Tox21_113072_1', 'CCG-267563', 'CS-0247', 'NSC-764515', '(2E)-2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)indol-5-ol', 'CID24905147', 'NCGC00188346-02', 'NCGC00188346-03', 'NCGC00387863-04', 'AC-28392', 'AS-16317', 'HY-10474', 'SMR004702953', 'FT-0696781', 'SW220211-1', 'A25462', 'J-507663', 'BRD-K87112191-001-02-9', 'Q27088430', 'Q27166867', '2-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-5-ol', '2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol', '2-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol, PP242', '2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)-5-indolol', 'P2X', 'PP242', 'Torkinib', '1092351-67-1']	308.138559	0.7634200000000002	both	mcebio	pluskal_mce_1D1_I21_id
ONJQDTZCDSESIW-UHFFFAOYSA-N	ONJQDTZCDSESIW	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	Polidocanol	['Polidocanol', '3055-99-0', 'Nonaethylene glycol monododecyl ether', '3,6,9,12,15,18,21,24,27-Nonaoxanonatriacontan-1-ol', '9043-30-5', 'laureth-9', 'Asclera', 'genapol X-080', 'Dodecylnonaglycol', 'genapol(r) x-080', 'Aethoxy-sklerol', 'Nonaoxyethylene monododecyl ether', 'nonaethylene glycol monolauryl ether', 'VARITHENA', 'PEG-9 lauryl ether', 'DODECYL NONA ETHYLENE GLYCOL ETHER', 'CHEBI:46859', 'Macrogol 9 lauryl ether', '2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol', 'EINECS 221-284-4', 'dodecyl nonaoxyethylene ether', 'DTXSID5039721', 'C12-E9', 'MFCD00043375', 'NCGC00166290-02', 'genapol X 080', 'DTXCID3019721', 'CAS-3055-99-0', 'C12E9', 'Polidocanols', 'Polidocanol [INN:DCF:JAN]', 'Dodecyl nonaethylene glycol ether', 'Genapol X080', 'POELE', 'NIKKOL BL-9EX', '0AWH8BFG9A', '10XBIO', 'LAUROMACROGOL 450', 'SCHEMBL25580', 'MARLIPAL 24/90', 'CHEMBL1231723', 'ONJQDTZCDSESIW-UHFFFAOYSA-N', 'POLYOXYETHYLEN LAURYL ETHER', 'AMY22525', 'LAUROMACROGOL 400 (MART.)', 'Tox21_112394', 'MFCD00163738', 'AKOS028108701', 'Dodecylnonaoxyethylene glycol monoether', 'Tox21_112394_1', 'DB06811', 'NCGC00166290-01', 'NCGC00166290-03', '10XB-101', 'BS-51745', 'LAUROMACROGOL 400 (EP MONOGRAPH)', 'POLYOXYL 9 LAURYL ETHER (USP-RS)', 'HY-108294', 'CS-0028163', 'N1204', 'NS00013822', 'F20806', 'EN300-7457094', 'POLYETHYLENE GLYCOL MONOLAURYL ETHER (N=9)', 'SR-01000944476', 'J-018016', 'SR-01000944476-1', 'Nonaethylene glycol monododecyl ether, nonionic surfactant', 'Nonaethylene Glycol Monododecyl Ether [for Biochemical Research]', 'AEO-9', 'Polidocanol', 'Nonaethylene glycol monododecyl ether', '3055-99-0']	582.434298	4.049000000000006	positive	mcebio	pluskal_mce_1D1_I21_id
UQPMANVRZYYQMD-UHFFFAOYSA-N	UQPMANVRZYYQMD	Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12	Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12	CGP 57380	['CGP 57380', '522629-08-9', 'CGP-57380', 'MNK1 Inhibitor', 'N3-(4-fluorophenyl)-1h-pyrazolo[3,4-d]pyrimidine-3,4-diamine', 'CGP57380', '3-N-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine', 'CHEMBL1240885', 'SCHEMBL987991', 'GTPL6010', 'SCHEMBL16714452', 'CHEBI:92749', 'DTXSID50469941', 'HMS3229K20', 'HMS3263L14', 'HMS3269P13', 'HMS3413D16', 'HMS3648M14', 'HMS3653G22', 'HMS3673K05', 'HMS3677D16', 'BCP27993', 'Tox21_501256', 'BDBM50130693', 'BDBM50298223', 'MFCD03861062', 'NSC741567', 's7421', 'AKOS024457265', 'CCG-206868', 'LP01256', 'NSC 741567', 'NSC-741567', 'SDCCGSBI-0086774.P002', 'CGP57380;CGP-57380', 'NCGC00162380-01', 'NCGC00162380-02', 'NCGC00162380-03', 'NCGC00162380-06', 'NCGC00162380-09', 'NCGC00261941-01', 'AS-56092', 'MNK1 Inhibitor - CAS 522629-08-9', 'SW219758-1', 'CGP 57380, >=98% (HPLC)', 'C75450', 'A902707', 'SR-02000000869', 'SR-02000000869-2', 'BRD-K42500029-001-01-9', 'Q27087429', 'N-(4-fluorophenyl)-3H-pyrazolo[3,4-d]pyrimidine-3,4-diamine', 'N3-(4-Fluorophenyl)-1H-pyrazolo-[3,4-d]pyrimidine-3,4-diamine', 'CGP 57380', 'CGP 57380', '522629-08-9']	244.087273	0.2475499999999998	both	mcebio	pluskal_mce_1D1_I21_id
SBVBJPHMDABKJV-PGCJWIIOSA-N	SBVBJPHMDABKJV	COc1c(O)ccc(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)Cc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1	Secoisolariciresinol diglucoside	"['Secoisolariciresinol diglucoside', '158932-33-3', '148244-82-0', 'Bmhb-diglc', '(R,R)-Secoisolariciresinol diglucoside', 'Secoisolarisiresinol diglucoside', 'T9281L29MV', 'UNII-T9281L29MV', 'Secoisolariciresinol diglycoside', 'Secoisolariciresinol-Diglucoside', 'DTXSID40432760', 'LGM2605', '2,3-Bis(3-methoxy-4-hydroxybenzyl)butane-1,4-diol 1,4-diglucoside', ""(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-(((2R,3R)-2,3-Bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diyl)bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)"", '(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'SDG', 'rac Secoisolariciresinol Diglucoside', '(2R,3R)-2,3-Bis((4-hydroxy-3-methoxyphenyl)methyl)-1,4-butanediyl bis-beta-D-glucopyranoside', 'C32H46O16', 'SecoisolariciresinolDiglucoside', '(R,R)-SDG; (R,R)-LGM2605', 'FlaxseedLigans(SDG)', '(R,R)-SDG', 'CHEMBL2425486', 'SCHEMBL16307898', 'Secoisolariciresinol Diglucoside?', 'DTXCID60383588', 'HY-N6937', 's3780', 'AKOS030573403', 'CCG-270376', 'AC-34917', 'MS-31118', '(R,R)-SECOISOLARICIRESINOLDIGLUCOSIDE', 'CS-0100998', 'E1451', 'Q4161320', '(2R,3R)-2,3-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-1,4-BUTANEDIYL BIS-.BETA.-D-GLUCOPYRANOSIDE', '.BETA.-D-GLUCOPYRANOSIDE, (2R,3R)-2,3-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-1,4-BUTANEDIYL BIS-', 'beta-D-GLUCOPYRANOSIDE, (2R,3R)-2,3-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-1,4-BUTANEDIYL BIS-', '257930-74-8', '(S,S)-SDG; (S,S)-LGM2605', 'Secoisolariciresinol diglucoside', 'Secoisolariciresinol diglucoside', '257930-74-8']"	686.278585	-4.193459999999986	both	mcebio	pluskal_mce_1D1_I21_id
WOWJIWFCOPZFGV-UHFFFAOYSA-N	WOWJIWFCOPZFGV	CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1	CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1	Tenovin-1	['Tenovin-1', '380315-80-0', 'Tenovin 1', 'N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide', 'N-((4-acetamidophenyl)carbamothioyl)-4-(tert-butyl)benzamide', 'BIQ6AID2B7', 'DTXSID1046920', 'NCGC00181351-01', 'N-[4-({[(4-tert-butylphenyl)formamido]methanethioyl}amino)phenyl]acetamide', 'Benzamide, N-(((4-(acetylamino)phenyl)amino)thioxomethyl)-4-(1,1-dimethylethyl)-', 'N -[[[4-(Acetylamino)phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)benzamide', 'C20H23N3O2S', 'UNII-BIQ6AID2B7', 'Oprea1_317255', 'SCHEMBL907582', 'CHEMBL1436543', 'DTXCID9026920', 'N-(4-acetamidophenylcarbamothioyl)-4-tert-butylbenzamide', 'CHEBI:94482', 'EX-A146', 'WOWJIWFCOPZFGV-UHFFFAOYSA-N', 'HMS3648C12', 'HMS3653D17', 'AMY24210', 'BCP06745', 'Tox21_112809', 'MFCD02914760', 's8000', 'AKOS000492892', 'CCG-208685', 'CS-1512', 'SB19404', 'NCGC00181351-05', 'AS-16764', 'HY-13423', 'Tenovin-1 - CAS 380315-80-0', 'CAS-380315-80-0', 'SW133688-2', 'EN300-657177', 'AB00109204-01', 'SR-01000946350', 'J-524320', 'SR-01000946350-1', 'BRD-K05977823-001-01-2', 'Q27166342', 'Z56060122', 'N-[(4-acetamidoanilino)-sulfanylidenemethyl]-4-tert-butylbenzamide', 'N-[[[4-(Acetylamino)phenyl]amino]thioxomethyl-4-(1,1-dimethylethyl)]benzamide', 'n-[[[4-(acetylamino)phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)benzamide', 'STK077754', 'N-{[4-(acetylamino)phenyl]carbamothioyl}-4-tert-butylbenzamide', 'Tenovin-1', 'Tenovin-1', '380315-80-0']	369.151098	3.198660000000002	positive	mcebio	pluskal_mce_1D1_I21_id
DFYRUELUNQRZTB-UHFFFAOYSA-N	DFYRUELUNQRZTB	COc1c(O)ccc(C(C)=O)c1	COc1c(O)ccc(C(C)=O)c1	Acetovanillone	"['Acetovanillone', 'apocynin', '498-02-2', ""4'-Hydroxy-3'-methoxyacetophenone"", '1-(4-Hydroxy-3-methoxyphenyl)ethanone', 'Acetoguaiacone', 'Apocynine', 'Acetoguaiacon', '4-Acetyl-2-methoxyphenol', 'Acetovanilone', 'Acetovanyllon', '4-HYDROXY-3-METHOXYACETOPHENONE', 'Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-', '3-Methoxy-4-hydroxyacetophenone', '1-(4-hydroxy-3-methoxyphenyl)ethan-1-one', '4-Hydroxy-3-methoxyphenyl methyl ketone', ""Acetophenone, 4'-hydroxy-3'-methoxy-"", 'NSC 209524', '3-Metoksy-4-hydroksyacetofenon', '2-methoxy-4-acetylphenol', 'B6J7B9UDTR', 'NSC-209524', 'CHEBI:2781', 'Acetovanillon', '1-(4-hydroxy-3-methoxy-phenyl)-ethanone', 'WLN: 1VR DQ CO1', 'EINECS 207-854-5', 'BRN 0637373', 'CCRIS 7285', 'UNII-B6J7B9UDTR', '3-Metoksy-4-hydroksyacetofenon [Polish]', 'AI3-15892', '4-Acetylguaiacol', '1-(4-hydroxy-3-methoxy-phenyl)ethanone', 'APOCYNIN [MI]', 'apocynin (acetovanillone)', '16522-48-8', 'bmse000584', 'bmse010031', 'Phenol, 4-acetyl-2-methoxy', '4-08-00-01814 (Beilstein Handbook Reference)', 'MLS001304972', 'SCHEMBL109514', '4-hydroxy3-methoxyacetophenone', '4hydroxy-3-methoxyacetophenone', 'Acetovanillone, >=98%, FG', 'CHEMBL346919', 'DTXSID7060097', '4-hydroxy -3-methoxyacetophenone', 'NSC2146', 'Acetovanillone, analytical standard', 'HMS3651H03', ""3'-Methoxy-4'-hydroxyacetophenone"", 'HY-N0088', 'NSC 2146', 'NSC-2146', 'STR03975', 'MFCD00008747', 'NSC209524', 's2425', 'ZINC00162515', 'AKOS000120562', '4-Hydroxy-3-methoxyphenyl methyl keton', 'CCG-266327', 'CS-5647', 'DB12618', 'FS-3673', '1-(4-hydroxy-3-methoxyphenyl)-ethanone', 'NCGC00247065-01', ""4'-Hydroxy-3'-methoxyacetophenone, 98%"", 'AC-29981', 'SMR000752909', '1-(4-Hydroxy-3-methoxyphenyl)-1-ethanone', 'AM20090774', 'FT-0618638', 'H0261', 'NS00006260', 'SW219526-1', 'EN300-18156', 'D70564', 'AA-504/20839006', 'Q414754', 'Q-200477', 'Z57234303', 'ACETOPHENONE,4-HYDROXY,3-METHOXY   ACETOVANILLON', 'F2191-0004', 'InChI=1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H', 'I75', '3-Methyl Methcathinone Hydrochloride', 'BBL009710', 'STL141075', 'Acetovanillone', 'Apocynin', '498-02-2']"	166.062994	0.6238699999999999	missing	mcebio	pluskal_mce_1D1_I21_id
OELMAFBLFOKZJD-UHFFFAOYSA-N	OELMAFBLFOKZJD	COc1c(O)ccc(CCC(O)CC(O)CCc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(CCC(O)CC(O)CCc2cc(OC)c(O)cc2)c1	Octahydrocurcumin	['Octahydrocurcumin', '36062-07-4', '1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol', 'Octahydro-curcumin', 'Hexahydrocurcuminol', 'YS2A8X6SX2', 'CHEMBL1087517', '1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol', '3,5-Heptanediol, 1,7-bis(4-hydroxy-3-methoxyphenyl)-', 'UNII-YS2A8X6SX2', 'SCHEMBL645293', 'MEGxp0_001209', 'MEGxp0_001210', 'ACon1_001058', 'ACon1_001138', 'DTXSID40873750', 'HY-N0894', 'MFCD25371921', 'AKOS030526791', 'CS-3740', 'NCGC00169640-01', 'NCGC00169640-02', 'AC-34050', 'MS-26114', 'BRD-A35096796-001-01-0', 'BRD-A35096796-001-02-8', '1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol', '3,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane', '(3S,5S)-1,7-BIS(4-HYDROXY-3-METHOXYPHENYL)HEPTANE-3,5-DIOL', '1,7-Bis(3-methoxy-4-hydroxyphenyl)heptane-3,5-diol', 'Hexahydrobisdemethoxycurcumin', 'Octahydrocurcumin', 'Octahydrocurcumin', '36062-07-4']	376.188589	0.83324	negative	mcebio	pluskal_mce_1D1_I21_id
JGDCRWYOMWSTFC-AZGSIFHYSA-N	JGDCRWYOMWSTFC	CC12CCC(O)CC1CCC1C2C(O)C(=O)C2(C)C(c3coc(=O)cc3)CCC12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3coc(=O)cc3)CC[C@]12O	Arenobufagin	['Arenobufagin', '464-74-4', '27R42QLM25', '12-Oxo-3-beta,11-alpha,14-trihydroxy-5-beta-bufa-20,22-dienolide', '5-[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one', '5-((3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one', 'Arenobufogenin', 'UNII-27R42QLM25', 'CHEMBL4086974', 'SCHEMBL21578402', 'DTXSID00963565', 'CHEBI:197067', 'GLXC-13270', 'HY-N0876', 'AKOS030526814', 'CS-3693', 'NCGC00485924-01', 'AC-34734', 'AS-76734', 'C20035', '3,11,14-trihydroxy-12-oxo-bufa-20,22-dienolide', '5beta-Bufa-20,22-dienolide, 3beta,11alpha,14-trihydroxy-12-oxo-', '(3beta,5beta,11alpha)-3,11,14-Trihydroxy-12-oxobufa-20,22-dienolide', '5-beta-BUFA-20,22-DIENOLIDE, 12-OXO-3-beta,11-alpha,14-TRIHYDROXY-', 'Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo- (3-beta,5-beta,11-alpha)-', 'Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo-, (3beta,5beta,11alpha)-', '5-((3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one', '5.beta.-Bufa-20,22-dienolide, 3.beta.,11.alpha.,14-trihydroxy-12-oxo-', 'Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo-, (3.beta.,5.beta.,11.alpha.)-', 'MFCD01740820', '(3.BETA.,5.BETA.,11.ALPHA.)-3,11,14-TRIHYDROXY-12-OXOBUFA-20,22-DIENOLIDE', 'Arenobufagin', 'Arenobufagin', '464-74-4']	416.219889	3.2368800000000024	negative	mcebio	pluskal_mce_1D1_I21_id
NFIGDBFIDKDNIG-UHFFFAOYSA-N	NFIGDBFIDKDNIG	CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1	CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1	GSK-2018682	['GSK-2018682', '1034688-30-6', 'GSK2018682', '4-(4-(5-(5-chloro-6-isopropoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl)-1H-indol-1-yl)butanoic acid', 'NJL503AIJA', '4-[4-[5-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid', '1H-Indole-1-butanoic acid, 4-(5-(5-chloro-6-(1-methylethoxy)-3-pyridinyl)-1,2,4-oxadiazol-3-yl)-', 'UNII-NJL503AIJA', 'SCHEMBL402827', 'CHEMBL4297542', 'GTPL11311', 'BCP31201', 'EX-A1725', 'AKOS037648495', 'DB11987', 'GSK 2018682', 'AC-30351', 'BS-14195', 'HY-19511', 'CS-0015610', 'NS00072985', 'GSK 2018682; GSK-2018682', 'Q27284898', '4-[5-[5-Chloro-6-(1-methylethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indole-1-butanoic acid', 'GSK-2018682', 'GSK2018682', '1034688-30-6']	440.125133	3.407830000000001	both	mcebio	pluskal_mce_1D1_I21_id
WUBBRNOQWQTFEX-UHFFFAOYSA-N	WUBBRNOQWQTFEX	Nc1cc(O)c(C(=O)O)cc1	Nc1cc(O)c(C(=O)O)cc1	4-Aminosalicylic acid	['4-Aminosalicylic acid', '65-49-6', '4-Amino-2-hydroxybenzoic acid', 'Aminosalicylic acid', 'P-AMINOSALICYLIC ACID', 'Rezipas', 'Para-aminosalicylic acid', 'Aminopar', 'Pamisyl', 'Parasal', 'Paser', 'Parasalindon', 'Deapasil', 'Paramycin', 'Apacil', 'Gabbropas', 'Parasalicil', 'Pasnodia', 'Aminox', 'Benzoic acid, 4-amino-2-hydroxy-', 'Entepas', 'Osacyl', 'Pamacyl', 'Pasalon', 'Pasara', 'Pasdium', 'Pasmed', 'Pasolac', 'Propasa', 'Pasem', 'Pasa', '2-Hydroxy-4-aminobenzoic acid', 'APAS', 'PASK', 'Para-Pas', 'Sanipirol-4', 'para-Amino salicylic acid', 'Hellipidyl', 'Pascorbic', 'PAS-C', 'PAS (acid)', '4-Aminosalicylate', 'PAS', 'Kyselina p-aminosalicylova', 'aminosalicylate', 'Salicylic acid, 4-amino-', '3-Hydroxy-4-carboxyaniline', 'Amino-pas', 'Sanipriol-4', 'NIH 2939', 'NSC 2083', 'MFCD00007789', '4-Asa', 'AMINOSALICYLATE SODIUM', 'Aminosalicylic Acid [USP]', 'A 1909', '4-amino-2-hydroxy-benzoic acid', 'p-amino salicylic acid', 'NSC-2083', 'MLS000069418', 'CHEBI:27565', 'NSC2083', '5B2658E0N2', 'Aminosalyl', 'Helipidyl', 'SMR000059110', 'Paser Granules', 'Aminosalicylic acid (USP)', 'MLS000069579', 'PAS (VAN)', '4-Aminosalicylicacid', 'Benzoic acid, 4-aminohydroxy-', 'HSDB 3203', '4-amino salicylic acid', 'Kyselina p-aminosalicylova [Czech]', 'SR-01000002990', 'SMR000058830', 'EINECS 200-613-5', 'BRN 0473071', 'P.A.S', 'Aminosalicylic', 'Granupas', 'AI3-50142', 'UNII-5B2658E0N2', 'ISONICOTINIC ACID HYDRAZIDE P-AMINOSALICYLATE SALT', 'Pamisyl (TN)', 'Paser (TN)', '4-Aminosalicyclic acid', 'Spectrum_000042', '.gamma.-Aminosalicylate', 'Opera_ID_614', 'Spectrum2_000001', 'Spectrum3_000297', 'Spectrum4_000145', 'Spectrum5_000804', 'para-amino-salicyclic acid', 'WLN: ZR CQ DVQ', 'Salicyclic acid, 4-amino-', 'SCHEMBL2262', 'CHEMBL1169', 'BSPBio_001834', 'KBioGR_000590', 'KBioSS_000422', '4-14-00-01967 (Beilstein Handbook Reference)', 'MLS001148121', '4-Aminosalicylic acid, 99%', 'BIDD:GT0175', 'DivK1c_000350', '4-amino-2-hydroxobenzoic acid', 'SPBio_000001', 'p-Aminosalicylic acid STANDARD', 'DTXSID2022591', 'BDBM48319', 'HMS501B12', 'KBio1_000350', 'KBio2_000422', 'KBio2_002990', 'KBio2_005558', 'KBio3_001334', '4-azanyl-2-oxidanyl-benzoic acid', 'cid_11988145', 'NINDS_000350', 'AMINOSALICYLIC ACID [HSDB]', 'HMS2090I07', 'HMS2093L14', 'HMS2236I04', 'HMS3371A17', 'HMS3715M08', 'KUC106682N', 'AMINOSALICYLIC ACID [VANDF]', 'P-AMINOSALICYLIC ACID [MI]', 'AMINOSALICYLIC ACID [MART.]', 'AMY31099', 'BCP18565', 'HY-I0447', 'AMINOSALICYLIC ACID [USP-RS]', 'AMINOSALICYLIC ACID [WHO-DD]', 'CCG-39969', 's5211', 'AKOS000121200', 'CS-W023102', 'DB00233', 'PB47849', '4-AMINO,2-HYDROXY-BENZOIC ACID', 'IDI1_000350', 'AMINOSALICYLIC ACID [ORANGE BOOK]', 'NCGC00018110-01', 'NCGC00018110-02', 'NCGC00018110-03', 'NCGC00018110-04', 'AC-12894', 'AS-11043', 'SY001079', 'AMINOSALICYLIC ACID [USP MONOGRAPH]', 'KSC-11-207-13', 'SBI-0051279.P003', 'SBI-0051279.P004', 'MESALAZINE IMPURITY E [EP IMPURITY]', 'A0420', 'FT-0617609', 'FT-0689453', 'NS00010608', 'EN300-18730', 'C02518', 'D00162', 'NEOPASALATE COMPONENT AMINOSALICYLIC ACID', 'P17508', 'AB00051913-20', 'AMINOSALICYLIC ACID COMPONENT OF NEOPASALATE', 'Q229924', 'Q-200437', 'SR-01000002990-4', 'SR-01000002990-6', '4-Aminosalicylic acid, Vetec(TM) reagent grade, 99%', 'Z90121065', 'F2191-0245', 'para-aminosalicylic acid;Aminosalicylic acid;4-aminosalicylate', 'Aminosalicylic acid, United States Pharmacopeia (USP) Reference Standard', '4-Aminosalicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11', 'PASKALIUM', '4-amino-salicylic acid', 'salicylic acid usp', 'STL163955', 'DB-054818', '2066-89-9', 'Pasiniazid', 'Pasiniazide', 'Isoniazid 4-aminosalicylate', 'Paraniazide', 'Pasiniazid [INN:DCF]', 'RD 328', '83J17CN0MN', 'isonicotinohydrazide 4-amino-2-hydroxybenzoate', 'Isonicotinic acid hydrazide compound with 4-amino-salicylic acid', 'NSC-758447', 'Paraniazide;Pasiniazide;Isonicotinic acid hydrazide p-aminosalicylate', 'Isonicotinic acid hydrazide p-aminosalicylate', '4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide', 'Pasiniazida', 'Pasiniazidum', 'Pasiniazide [INN-French]', 'Pasiniazidum [INN-Latin]', 'Pasiniazida [INN-Spanish]', 'UNII-83J17CN0MN', 'Pasiniazid,(S)', 'EINECS 218-183-2', 'DIPASIC', 'FINTOZID', 'NIDRAPAS', 'PASCIDABER', 'PASHAIN', 'PAS-HIDRACIDA', 'PARASAL INH', 'Spectrum_001721', 'PASINIAZID [INN]', 'Spectrum2_001936', 'Spectrum3_000775', 'Spectrum4_001203', 'Spectrum5_001203', 'PASINIAZID [WHO-DD]', 'BSPBio_002450', 'KBioGR_001606', 'KBioSS_002201', 'DivK1c_000327', 'SCHEMBL865578', 'SPECTRUM1503381', 'Isonicotinic acid hydrazide, mono(4-aminosalicylate)', 'SPBio_001971', 'Pasiniazid, analytical standard', 'GEWO-399', '4-amino-2-hydroxybenzoic acid; pyridine-4-carbohydrazide', 'CHEMBL1496806', 'HMS501A09', 'KBio1_000327', 'KBio2_002201', 'KBio2_004769', 'KBio2_007337', 'KBio3_001670', '4-amino-2-hydroxy-benzoic acid; pyridine-4-carbohydrazide', 'DTXSID50174700', 'Isoniazid & p-Aminosalicylic acid', 'NINDS_000327', 'HMS1922C06', 'Pharmakon1600-01503381', 'CAA06689', 'HY-B1048', 'ISONIAZID P-AMINO-SALICYLATE', '4-Pyridinecarboxylic acid, hydrazide, mono(4-amino-2-hydroxybenzoate)', 'CCG-39463', 'NSC758447', 'RD-328', 's4404', 'AKOS026749897', 'CS-4569', 'NSC 758447', 'IDI1_000327', 'ISONIAZID 4-AMINOSALICYLATE [MI]', 'NCGC00021150-01', 'NCGC00021150-02', 'NCGC00021150-03', 'NCGC00021150-04', 'NCGC00024460-02', 'NCGC00024460-03', 'AS-56163', 'SBI-0051819.P002', 'isonicotinohydrazide4-amino-2-hydroxybenzoate', 'SW199569-2', 'isonicotinic acid hydrazide P-*aminosalicylate', 'D70306', 'EN300-12640402', 'P-AMINOSALICYLIC ACID ISONICOTINYL HYDRAZIDE', 'SR-01000000138', 'J-013511', 'SR-01000000138-2', 'Q27269437', '4-amino-2-hydroxybenzoic acid,pyridine-4-carbohydrazide', '4-Pyridinecarboxylic acid hydrazide & 4-Aminosalicylic acid', '4-Pyridinecarboxylic acid hydrazide 4-amino-2-hydroxybenzoate', 'Paraniazide; Pasiniazide; Isonicotinic acid hydrazide p-aminosalicylate', '4-Aminosalicylic acid', 'Pasiniazid', '2066-89-9']	153.042593	-0.2251300000000003	negative	mcebio	pluskal_mce_1D1_I22_id
WPUZGNPQMIWOHE-UHFFFAOYSA-N	WPUZGNPQMIWOHE	CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(OC(C)=O)cc1)O2	CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(OC(C)=O)cc1)O2	5-Carboxyfluorescein diacetate	"['5-Carboxyfluorescein diacetate', '79955-27-4', '5-CFDA', ""3',6'-Diacetoxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid"", ""3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"", '5-Carboxy-di-O-acetylfluorescein', 'MFCD00036872', 'Cfda-5', '5-Carboxyfluoresceindiacetate', 'CHEMBL493815', 'SCHEMBL6663204', 'DTXSID00229971', 'HY-D0047', 'AKOS015902367', 'CS-3525', ""3',6'-Bis(acetyloxy)-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid"", 'AS-60165', 'PD063611', 'C2859', '5-Carboxyfluorescein diacetate, ~95% (HPLC)', 'A11047', 'A864776', '5-Carboxyfluorescein Diacetate - CAS 79955-27-4', 'J-100071', ""3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid, 3',6'-bis(acetyloxy)-3-oxo-"", 'FT-0620191', '124387-19-5', '5(6)-CFDA', '5-(6)-Carboxyfluorescein diacetate; CFDA', '5-Carboxyfluorescein diacetate', '5(6)-CFDA', '124387-19-5']"	460.079432	1.68021	both	mcebio	pluskal_mce_1D1_I22_id
MCIDWGZGWVSZMK-UHFFFAOYSA-N	MCIDWGZGWVSZMK	CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1	CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1	nemiralisib	['nemiralisib', '1254036-71-9', 'GSK-2269557 free base', 'GSK2269557', 'Nemiralisib [USAN]', 'CHEMBL2216859', 'GSK2269557 (free base)', 'OEP8JJ3OZR', 'GSK2269557A', '2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole', 'PI3Kdelta inhibitor GS2269557', 'GSK-2269557A', '1H-indazole, 6-(1H-indol-4-yl)-4-[5-[[4-(1-methylethyl)-1-piperazinyl]methyl]-2-oxazolyl]-', '6-(1H-indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole', '1H-Indazole, 6-(1H-indol-4-yl)-4-(5-((4-(1-methylethyl)-1-piperazinyl)methyl)-2-oxazolyl)-', '6-(1H-Indol-4-yl)-4-(5-((4-(1-methylethyl)-1-piperazinyl)methyl)-1,3-oxazol-2-yl)-1H-indazole', 'UNII-OEP8JJ3OZR', 'NEMIRALISIB [INN]', 'Nemiralisib (USAN/INN)', 'GSK2269557 free base', 'NEMIRALISIB [WHO-DD]', 'SCHEMBL109919', 'GTPL9425', 'MCIDWGZGWVSZMK-UHFFFAOYSA-N', 'EX-A5754', 'BDBM50004529', 'HY-19535A', 's7937', 'AKOS027422840', 'CCG-269127', 'compound 2 [PMID: 26301626]', 'CS-5683', 'AC-35584', 'MS-27918', 'FT-0716060', 'D11267', 'Q27467143', '2-(6-(1H-indol-4-yl)-1H-indazol-4-yl)-5-((4-isopropylpiperazin-1-yl)methyl)oxazole', '6-(1H-INDOL-4-YL)-4-(5-((4-(1-METHYLETHYL)-1-PIPERAZINYL)METHYL)-2-OXAZOLYL)-1H-INDAZOLE', 'VVX', 'DA-36928', '4-(5-(4-Isopropyl-1-piperazinyl)methyl-2-oxazolyl)-6-(1H-indole-4-yl)-1H-indazole', 'nemiralisib', 'Nemiralisib', '1254036-71-9']	440.23246	3.220610000000001	positive	mcebio	pluskal_mce_1D1_I22_id
IVYQPSHHYIAUFO-VXKWHMMOSA-N	IVYQPSHHYIAUFO	CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)C(CO)NS(=O)(=O)c2c(Cl)cc(Cl)cc2)CC1	CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2c(Cl)cc(Cl)cc2)CC1	GSK1016790A	['GSK1016790A', '942206-85-1', 'GSK-1016790A', 'GSK 1016790A', 'GSK101', 'N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide', 'CHEMBL4461515', '(N-((1S)-1-{[4-((2S)-2-{[(2,4-Dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl)-1-piperazinyl]carbonyl}-3-methylbutyl)-1-benzothiophene-2-carboxamide', 'N-((S)-1-(4-((S)-2-(2,4-dichlorophenylsulfonaMido)-3-hydroxypropanoyl)piperazin-1-yl)-4-Methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide', 'N-[(2S)-1-{4-[N-(2,4-Dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide', 'IVYQPSHHYIAUFO-VXKWHMMOSA-N', 'XQ3', 'GTPL4205', 'SCHEMBL5007988', 'DTXSID30635248', 'CHEBI:140524', 'EX-A1885', 'BDBM50525957', 'MFCD12912413', 's8107', 'AKOS030527025', 'CCG-270334', 'CS-5660', 'NCGC00250409-01', 'AC-33152', 'BS-52116', 'HY-19608', 'E73440', 'GSK1016790A, >=98% (HPLC)', 'Q27077862', 'N-((1s)-1-{[4-((2s)-2-{[(2,4-dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl)-1-piperazinyl]carbonyl}-3-methyl-butyl)-1-benzothiophene-2-carboxamide', 'N-((1S)-1-{[4-((2S)-2-{[(2,4-dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl)-1-piperazinyl]carbonyl}-3-methylbutyl)-1-benzothiophene-2-carboxamide', 'N-[(1S)-1-[[4-[(2S)-2-[[(2,4-Dichlorophenyl)sulfonyl]amino]-3-hydroxy-1-oxopropyl]-1-piperazinyl]carbonyl]-3-methylbutyl]benzo[b]thiophene-2-carboxamide', 'N-[(2S)-1-(4-{N-[(2,4-dichlorophenyl)sulfonyl]-L-seryl}piperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide', 'N-[(2S)-1-{4-[(2S)-2-{[(2,4-dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide', 'GSK1016790A', 'GSK1016790A', '942206-85-1']	654.114032	2.7716600000000016	both	mcebio	pluskal_mce_1D1_I22_id
XULIXFLCVXWHRF-UHFFFAOYSA-N	XULIXFLCVXWHRF	CN1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	Pempidine	['Pempidine', '1,2,2,6,6-Pentamethylpiperidine', '79-55-0', 'Pyrilene', 'Perolysen', 'Tenormal', 'PIPERIDINE, 1,2,2,6,6-PENTAMETHYL-', 'M+B 4486', '1,2,2,6,6-Pentamethyl-piperidine', 'MFCD00006493', 'N5I18JI9D6', 'NSC-758448', 'N-Methyl-2,2,6,6-Tetramethylpiperidine', 'Pempidina [DCIT]', 'Pempidinum', 'Pempidina', 'Pempidine [INN:BAN]', 'Pempidinum [INN-Latin]', 'EINECS 201-211-2', 'UNII-N5I18JI9D6', 'PEMPIDINE [INN]', 'PEMPIDINE [MI]', 'PEMPIDINE [WHO-DD]', 'MLS004734620', 'SCHEMBL217663', 'CHEMBL1617409', 'DTXSID7046962', 'CHEBI:94718', 'XULIXFLCVXWHRF-UHFFFAOYSA-', '1,2,2,6,6-pentamethylpiperidin', 'HMS3886G20', 'HY-B1382', '1,2,2,6,6-penta-methylpiperidine', 's5725', 'AKOS005259835', 'CCG-205020', 'CS-4858', 'NSC 758448', 'NCGC00178703-01', 'NCGC00178703-02', 'DS-15962', 'M&B 4486', 'SMR001550603', 'SY106910', '1,2,2,6,6-Pentamethylpiperidine, 97%', 'SBI-0050913.P003', 'AB00053781', 'FT-0631351', 'NS00020234', 'D78083', 'AB00053781_08', 'A857505', 'J-660028', 'Q1438667', 'BRD-K71075093-001-01-7', 'Pempidine, Pempidine (1,2,2,6,6-pentamethylpiperidine)', '1,2,2,6,6-Pentamethylpiperidine, purum, >=99.0% (GC)', 'InChI=1/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3', 'BBL102663', 'STL556467', 'DB-056374', 'Pempidine', 'Pempidine', '79-55-0']	155.1674	2.659300000000001	missing	mcebio	pluskal_mce_1D1_I22_id
CTRXDTYTAAKVSM-UHFFFAOYSA-N	CTRXDTYTAAKVSM	CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1	CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1	68921-42-6	"['68921-42-6', 'Brilliant Blue', 'Alphazurine', 'FD&C Blue No. 1 aluminum lake', '25305-78-6', 'Food Blue No. 1 Aluminum Lake ,', 'Acid Sky Blue A', '3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate', 'Food blue no 1 aluminum lake', 'FDC Blue No. 1-aluminum lake', '3-((ethyl((1E,4E)-4-((4-(ethyl(3-sulfobenzyl)amino)phenyl)(2-sulfophenyl)methylene)cyclohexa-2,5-dien-1-ylidene)ammonio)methyl)benzenesulfonate', '1Y6J4O88C8', 'N-Ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfobenzenemethanaminium inner salt', 'Acid Blue 9-aluminum lake', 'Japan Blue 1-aluminum lake', 'UNII-1Y6J4O88C8', 'Food Blue No. 1-aluminum lake', 'C.I. Acid Blue 9-aluminum lake', 'C.I. Food Blue 2-aluminum lake', 'FD&C BLUE NO. 1, ALUMINUM LAKE', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt', 'ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]ammonium', 'SCHEMBL9106113', 'SCHEMBL19322470', 'D90643', 'Q27253166', '2-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate', 'Ammonium, ethyl(4-(p-(ethyl(m-sulfobenzyl) amino)-alpha-(o-sulfophenyl) benzylidene)-2 ,5- cyclohexadien-1-ylidene) (m-sulfobenzyl)-, hydroxide, inner salt', 'Eriosky Blue', 'Acid Blue 9', 'Brilliant Blue (parent)', 'C.I. 42090', 'NSC4318', 'NSC5018', 'C37H36N2O9S3', 'C37-H36-N2-O9-S3', 'C.I. 671', 'C.I 42090', 'Vitasyn blue', 'Brilliant blue 9', 'N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfonatobenzenemethanaminium', 'SCHEMBL5321761', 'DTXSID20859754', 'LS-3520', 'ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium', 'Bis[4-[ethyl(3-sulfonatobenzyl)amino]phenyl](2-sulfonatophenyl)methylium', '(1E,4E)-N-Ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium', 'Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]( 2-sulfophenyl)methylene]-2, 5-cyclohexadien-1-ylidene]-3-sulfo-, hydroxide, inner salt, diammonium salt', 'N-Ethyl-N-(3-sulfobenzyl)-4-[alpha-(2-sulfophenyl)-4-[ethyl(3-sulfobenzyl)amino]benzylidene]-2,5-cyclohexadienylideneiminium', 'N-Ethyl-N-[4-[[4-[ethyl(3-sulfobenzyl)amino]phenyl](2-sulfonatophenyl)methylene]-2,5-cyclohexadiene-1-ylidene]-3-sulfobenzenemethaneaminium', 'N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium(1+)', '3844-45-9', 'Brilliant Blue FCF', 'Foodblue No.1 aluminum lake', 'Food blue No.1 aluminum lake', 'MFCD00198070', 'Erioglaucine disodium salt', 'FD&C Blue No. 1', 'Erioglaucine', 'Alphazurine FG', 'Blue 1206', 'Food Blue No. 1', 'FD & C Blue no. 1', 'Dolkwal Brilliant Blue', 'Hexacol Brilliant Blue A', 'Brilliant Blue FCF supra', 'FD and C Blue No. 1', 'C.I. Food Blue 2', 'Food Blue 1', 'C.I. ACID BLUE 9, DISODIUM SALT', 'Usacert Blue No. 1', 'CHEBI:82411', '1206 Blue', 'Canacert Brilliant Blue FCF', 'PPQ093M8HR', 'FD&C Blue 1', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, hydroxide, inner salt, disodium salt', 'CHEMBL3184128', 'DTXSID2020189', 'Acid Blue 9;FD&C Blue No. 1;E133', 'Fenazo Blue XI', 'Merantine Blue EG', 'Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt', 'Cosmetic Blue Lake', 'blue no. 1', 'Japan Blue No. 1', 'Intracid Pure Blue L', 'FDC Blue No. 1', 'Erioglaucin A', 'Food Blue Dye No. 1', 'Modr Kysela 9 [Czech]', 'Aizen Food Blue No. 2', 'CCRIS 97', 'Modr Kysela 9', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, disodium salt', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, sodium salt (1:2)', 'disodium 2-{(Z)-(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[(4Z)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}benzenesulfonate', 'disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate', 'Modr Brilantni FCF [Czech]', 'Food Blue No.1', 'Modr Brilantni FCF', 'Modr Potravinarska 2 [Czech]', 'Modr Potravinarska 2', 'Usacert FD and C Blue No. 1', 'Brilliant blue FCF, disodium salt', 'Brilliant Blue E 133', 'D&C Blue No. 1', 'EINECS 223-339-8', 'MFCD00012141', 'UNII-H3R47K3TBD', 'UNII-PPQ093M8HR', 'HSDB 7972', '8-(phenylamino)-5-[(E)-{4-[(E)-(3-sulfophenyl)diazenyl]naphthalen-1-yl}diazenyl]naphthalene-1-sulfonic acid', 'FD&C Blue #1', 'H3R47K3TBD', 'DTXCID40189', 'SCHEMBL124486', 'AMY22374', 'Tox21_300516', 'BDBM50574568', 'AKOS037643360', 'NCGC00254363-01', 'Ammonium, ethyl(4-(p-(ethyl(m-sulfobenzyl)amino)-alpha-(o-sulfophenyl)benzylidene)-2,5-cyclohexadien-1-ylidene)(m-sulfobenzyl)-, hydroxide, inner salt, disodium salt', 'AS-15303', ""Dihydrogen (ethyl)(4-(4-(ethyl(3-sulphonatobenzyl)amino)-2'-sulphonatobenzhydrylidene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, disodium salt"", 'CAS-3844-45-9', 'B0790', 'F0147', 'FT-0625694', 'C19352', 'D88693', 'Q420093', 'DISODIUM N-ETHYL-N-4-((4-(ETHYL((3-SULFOPHENYL)METHYL)AMINO)PHENYL)(2-SULFOPHENYL)METHYLENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)-3-SULFOBENZENEMETHANAMINIUM', 'DISODIUM SALT OF ETHYL(4-(P-(ETHYL(M-SULFOBENZYL)AMINO)-(ALPHA)-(O-SULFOPHENYL) BENZYLIDENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)(M-SULFOBENZYL) AMMONIUM HYDROXIDE INNER SALT', 'N-Ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfobenzeneme- thanaminium hydroxide, inner salt, disodium salt', 'N-ethyl-N-4-4-ethyl(3-sulfophenyl)methylaminophenyl(2-sulfophenyl)methylene-2,5-cyclohexadien-1-ylidene-3-sulfo-Benzenemethanaminium inner salt, disodium salt', 'Sodium 2-((4-(ethyl(3-sulfonatobenzyl)amino)phenyl)(4-(ethyl(3-sulfonatobenzyl)iminio)cyclohexa-2,5-dien-1-ylidene)methyl)benzenesulfonate', 'sodium 2-((E)-(4-(ethyl(3-sulfonatobenzyl)amino)phenyl)((E)-4-(ethyl(3-sulfonatobenzyl)iminio)cyclohexa-2,5-dienylidene)methyl)benzenesulfonate', 'Acid Blue 9; FD&C Blue No. 1; E133', '68921-42-6', 'Brilliant Blue FCF', '3844-45-9']"	748.158294	4.788620000000003	both	mcebio	pluskal_mce_1D1_I22_id
FCGVBHISQBBIQF-UHFFFAOYSA-N	FCGVBHISQBBIQF	COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2	COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2	Rhodamine 123 free base	['Rhodamine 123 free base', '104114-27-4', 'Rhodamine 123', 'methyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate', 'CHEMBL347534', '05D072FS97', '62669-70-9', 'Xanthylium, 3,6-diamino-9-(2-(methoxycarbonyl)phenyl)-', 'RH 123', 'methyl 2-(3-amino-6-imino-xanthen-9-yl)benzoate', 'Xanthylium, 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-', 'UNII-05D072FS97', 'SCHEMBL268381', 'DTXSID00866946', 'BDBM50121978', 'PDSP1_000346', 'PDSP2_000344', 'NCGC00247291-01', 'LS-14837', 'Q27236108', '2-(3-amino-6-imino-xanthen-9-yl)benzoic acid methyl ester', 'METHYL 2-(6-AMINO-3-IMINO-3H-XANTHEN-9-YL)BENZOATE', '2-(6-amino-3-imino-3h-xanthen-9-yl) benzoic acid methyl ester', '2-(6-Amino-3-imino-3H-xanthen-9-yl)-benzoic acid methyl ester', 'BENZOIC ACID, 2-(6-AMINO-3-IMINO-3H-XANTHEN-9-YL)-, METHYL ESTER', 'Rhodamie methyl', 'RH-123; R-22420', 'Rhodamine 123 free base', 'Rhodamine 123', '62669-70-9']	344.116092	3.3289800000000005	positive	mcebio	pluskal_mce_1D1_I22_id
ZFKJVJIDPQDDFY-UHFFFAOYSA-N	ZFKJVJIDPQDDFY	O=C1OC2(OC=C(c3ccccc3)C2=O)c2ccccc12	O=C1OC2(OC=C(c3ccccc3)C2=O)c2ccccc12	Fluorescamine	"['Fluorescamine', '38183-12-9', 'Fluram', ""4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dione"", ""Spiro[furan-2(3H),1'(3'H)-isobenzofuran]-3,3'-dione, 4-phenyl-"", 'MFCD00005928', ""4-phenyl-3H,3'H-spiro[furan-2,1'-isobenzofuran]-3,3'-dione"", 'Ro 20-7234', 'Y6859V58YW', ""4-Phenylspiro-[furan-2(3H),1-phthalan]-3,3'-dione"", ""4-Phenylspiro[furan-2(3H),1'-phthalan]-3,3'-dione"", ""Spiro(furan-2(3H),1'(3'H)-isobenzofuran)-3,3'-dione, 4-phenyl-"", ""4-PHENYLSPIRO(FURAN-2(3H),1'-PHTHALAN)-3,3'-DIONE"", 'UNII-Y6859V58YW', 'EINECS 253-814-5', 'FLUORESCAMINE [MI]', 'Fluorescamine, >=98.0%', 'SCHEMBL37303', ""4-Phenylspiro[furan-2(3H),1-phthalan]-3,3'-dione"", 'ZFKJVJIDPQDDFY-UHFFFAOYSA-', 'DTXSID50872017', 'HY-D0715', 'AKOS000813784', 'CS-3522', 'AS-14756', 'BP-13091', 'F0192', 'FT-0626448', 'NS00057354', 'RO-20-7234', 'EN300-302799', 'Q238913', 'W-202560', ""4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dion"", 'Fluram, BioReagent, suitable for fluorescence, >=99.0% (UV)', ""4'-phenyl-3H,3'H-spiro[2-benzofuran-1,2'-furan]-3,3'-dione"", ""4-Phenylspiro(furan-2(3H),1'(3'H)-isobenzofuran)-3,3'-dione"", 'InChI=1/C17H10O4/c18-15-13(11-6-2-1-3-7-11)10-20-17(15)14-9-5-4-8-12(14)16(19)21-17/h1-10H', 'Fluorescamine', 'Fluorescamine', '38183-12-9']"	278.057909	2.4860700000000007	missing	mcebio	pluskal_mce_1D1_I22_id
UTLPKQYUXOEJIL-UHFFFAOYSA-N	UTLPKQYUXOEJIL	Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12	Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12	Sch 58261	['Sch 58261', '160098-96-4', 'Sch-58261', 'Sch58261', '2-(Furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine', 'CHEMBL17127', '2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine', 'MFCD00933778', '7-(2-phenylethyl)-5-amino-2-(2-furyl)-pyrazolo-[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine', '4309023MAH', '4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine', '5-Amino-7-(2-phenylethyl)-2-(2-furyl)-pyrazolo(4,3-e)-1,2,4-triazolo(1,5-c)pyrimidine', '2-Furan-2-yl-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine', '7H-Pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(2-phenylethyl)-', '7H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, 2-(2-furanyl)-7-(2-phenylethyl)-', 'UNII-4309023MAH', 'C18H15N7O', 'UTLPKQYUXOEJIL-UHFFFAOYSA-N', '[3H]SCH 58261', 'GTPL403', 'GTPL431', 'SCHEMBL537287', 'CHEBI:93424', 'DTXSID80166799', 'HMS3263L20', 'HMS3268F20', 'HMS3413A10', 'HMS3677A10', 'HMS3748I07', 'HMS3886N04', 'AMY31049', 'BCP14638', 'EX-A1464', 'Tox21_501259', 'BDBM50048466', 'PDSP1_001199', 'PDSP2_001183', 's8104', 'SP-341', 'AKOS022181216', '[3H]-SCH 58261', 'CCG-222563', 'CS-5639', 'LP01259', 'SDCCGSBI-0633817.P001', 'NCGC00092350-01', 'NCGC00092350-02', 'NCGC00092350-09', 'NCGC00261944-01', '4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine', 'AC-32732', 'AS-16830', 'BS162679', 'HY-19533', 'C3599', 'FT-0643554', 'SCH 58261, >=98% (HPLC), solid', 'L000548', 'J-009674', 'Q7389140', 'BRD-K81225797-001-01-5', '5-amino-7-(phenylethyl)-2-(2-furyl)-pyrazolo-[4,3-e]-1,2,4-triazolo-[1,5-c]-pyrimidine', '2-Furan-2-yl-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine(SCH 58261)', 'Sch 58261', 'SCH 58261', '160098-96-4']	345.133808	1.1009299999999995	missing	mcebio	pluskal_mce_1D1_I22_id
HIANJWSAHKJQTH-UHFFFAOYSA-N	HIANJWSAHKJQTH	Cc1cccn2c(=O)c(-c3n[nH]nn3)cnc12	Cc1cccn2c(=O)c(-c3n[nH]nn3)cnc12	Pemirolast	['Pemirolast', '69372-19-6', 'Pemirolast [INN]', 'Pemirolastum [INN-Latin]', 'Pemirox', 'Pemirolast (INN)', '9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one', '2C09NV773M', '9-methyl-3-(1H-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one', 'Pemirolastum', '4H-Pyrido[1,2-a]pyrimidin-4-one,9-methyl-3-(2H-tetrazol-5-yl)-', '9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one', '9-Methyl-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 9-methyl-3-(1H-tetrazol-5-yl)-', '9-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one', 'Pemiroplast Potassium', 'Pemirox (TN)', 'HSDB 7291', 'Permirolast', 'UNII-2C09NV773M', 'PEMIROLAST [MI]', 'PEMIROLAST [HSDB]', 'PEMIROLAST [VANDF]', 'PERMIROLAST [VANDF]', 'PEMIROLAST [WHO-DD]', 'SCHEMBL29036', 'BIDD:GT0717', 'GTPL7329', 'CHEMBL1201198', 'DTXSID1048338', 'CHEBI:134936', 'HIANJWSAHKJQTH-UHFFFAOYSA-N', 'BCP21140', 'BDBM50323686', 'DB00885', 'SB18791', 'HY-137863', 'CS-0142437', 'FT-0630784', 'NS00070006', 'D07476', 'A866853', 'EN300-37158601', 'L000978', 'Q7162004', 'BMY 26517; BMY 26517; BMY 26517', '9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido-[1,2-a]-pyrimidin-4-one', '9-Methyl-3-(1 H-tetrazol-5-yl)-4H-pyrido-[1,2-a]-pyrimidin-4-one', 'DB-055262', '100299-08-9', 'Pemirolast (potassium)', 'potassium 5-(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)tetrazol-2-ide', 'HY-B0538A', 'potassium5-(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)tetrazol-2-ide', 'TWT-8152; BMY 26517', 'Pemirolast', 'Pemirolast (potassium)', '100299-08-9']	228.075959	0.4339699999999999	positive	mcebio	pluskal_mce_1D1_I22_id
MVCOAUNKQVWQHZ-UHFFFAOYSA-N	MVCOAUNKQVWQHZ	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1	Doramapimod	"['Doramapimod', '285983-48-4', 'BIRB-796', 'BIRB 796', 'BIRB 796 (Doramapimod)', 'BIRB796', 'BIRB-796 BS', 'BIRB 796 BS', '3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea', '1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea', '1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA', 'MFCD09752957', 'HO1A8B3YVV', 'Doramapimod (BIRB-796)', 'CHEMBL103667', 'DTXSID2048957', 'CHEBI:40953', '1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)naphthalen-1-yl)urea', '1-(3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-3-(4-(2-(morpholin-4-yl)ethoxy)naphthalen-1-yl)urea', 'NCGC00241104-01', '1-(3-(tert-butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)naphthalen-1-yl)urea', '1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea', ""Urea, N-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]-"", 'DTXCID9028883', '1-(3-(tert-butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)naphthalen-1-yl)urea.', '1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea', 'B96', ""Urea, N-(3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-N'-(4-(2-(4-morpholinyl)ethoxy)-1-naphthalenyl)-"", 'CAS-285983-48-4', 'UNII-HO1A8B3YVV', 'Doramapimod (USAN/INN)', 'Doramapimod [USAN:INN]', '1-[3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl]urea', 'Kinome_2137', '1kv2', 'BIRB 796,Doramapimod', 'diaryl urea compound 10', 'DORAMAPIMOD [INN]', 'DORAMAPIMOD [USAN]', 'Doramapimod (BIRB 796)', '1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3(4-(2-morpholin-4-yl-ethoxy)naphthalen-1-yl)urea', 'BIRB 796BS', 'DORAMAPIMOD [WHO-DD]', 'MLS006010153', 'SCHEMBL129721', 'BIBR-796', 'cid_156422', 'GTPL5668', 'BDBM13533', 'BIRB 0796', 'BIRB-0796', 'BCPP000333', 'HMS3295M15', 'HMS3655C07', 'HMS3747G11', 'BCP01896', 'BIRB-796, 3', 'EX-A4530', 'Tox21_113386', 'NSC785337', 's1574', 'AKOS005256489', 'Tox21_113386_1', 'BCP9000416', 'CCG-264915', 'CS-0219', 'DB03044', 'NSC-785337', 'SB16634', '1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea', 'NCGC00241104-02', 'NCGC00241104-07', 'AC-24379', 'AS-19375', 'HY-10320', ""N-[3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]urea"", 'SMR004458704', 'SY046842', 'US8933228, BIRB 796', 'FT-0667779', 'NS00071680', 'SW219700-1', 'D03736', 'A819503', 'SR-00000002531', 'Q-101419', 'SR-00000002531-1', 'BRD-K74065929-001-01-5', 'Q27077098', 'p38 MAP Kinase Inhibitor X, BIRB 796 - CAS 285983-48-4', '1-[3-(tert-Butyl)-1-(p-tolyl)-5-pyrazolyl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea', 'CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C', '1-[5-tert-butyl-2-(4-methylphenyl)-3-pyrazolyl]-3-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]urea', '3-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea', 'Doramapimod1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea', ""N-[3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]- N'-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]-urea"", ""N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea"", 'ALBB-035131', 'Doramapimod', 'Doramapimod', '285983-48-4']"	527.28964	4.034940000000003	positive	mcebio	pluskal_mce_1D1_I23_id
GBVQSAZHPCDBDY-UHFFFAOYSA-N	GBVQSAZHPCDBDY	COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1	COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1	GJ103	['GJ103', '1459687-89-8', 'GJ-103 free acid', 'GJ-103', '2-((4-(3-methoxyphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', '1459687-89-8 (free acid)', '2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid', 'SCHEMBL15266818', 'BCP20051', 'GJ103?', 'AKOS032946702', 'GJ-103;GJ 103', 'AC-35799', 'BS-51966', 'HY-101203', 'CS-0020980', 'D84096', 'A935159', '{[4-(3-Methoxyphenyl)-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid', '1459687-96-7', 'GJ103 (sodium salt)', 'GJ103 sodium salt', 'GJ-103 sodium salt', 'GJ-103 (sodium salt)', 'sodium;2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate', 'sodium 2-((4-(3-methoxyphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetate', 'GJ103 sodium', 'SCHEMBL15264298', 'BCP25105', 'CS-6289', 'HY-101203A', 'AS-84179', 'C72772', 'A906446', 'sodium 2-{[4-(3-methoxyphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate', 'GJ103', 'GJ103 (sodium salt)', '1459687-96-7']	342.078661	1.37415	both	mcebio	pluskal_mce_1D1_I23_id
GYBXWOPENJVQKE-UFYCRDLUSA-N	GYBXWOPENJVQKE	CSCCC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O	CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	Boc-Met-Leu-Phe-OH	['Boc-Met-Leu-Phe-OH', 'Boc-MLF', '67247-12-5', 'CHEMBL1770296', '(6S,9S,12S)-12-Benzyl-9-isobutyl-2,2-dimethyl-6-(2-(methylthio)ethyl)-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oic acid', 'SCHEMBL2507079', 'GYBXWOPENJVQKE-UFYCRDLUSA-N', 'BDBM50027800', 'MFCD00037435', 'AKOS024457775', 'HY-103473', 'CS-0027957', 'L-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-L-methionyl-L-leucyl-', 'Boc-Met-Leu-Pje-OH', 'Boc-MLF (TFA)', 'Boc-Met-Leu-Phe-OH (TFA)', 'HY-103473A', 'MS-30804', 'Boc-MLF TFA (67247-12-5 free base)', 'CS-0085401', 'Boc-Met-Leu-Phe-OH', 'Boc-MLF (TFA)', None]	509.255957	2.9210900000000013	both	mcebio	pluskal_mce_1D1_I23_id
JLCFMMIWBSZOIS-UHFFFAOYSA-N	JLCFMMIWBSZOIS	O=S(=O)(NC1CCCCC1)c1cc2c(cc1)-c1c(cc(S(=O)(=O)NC3CCCCC3)cc1)C2=NO	O=S(=O)(NC1CCCCC1)c1cc2c(cc1)-c1c(cc(S(=O)(=O)NC3CCCCC3)cc1)C2=NO	FIN56	"['FIN56', '1083162-61-1', 'N2,N7-dicyclohexyl-9-(hydroxyimino)-9H-fluorene-2,7-disulfonamide', 'FIN 56', 'FIN-56', '2-N,7-N-Dicyclohexyl-9-hydroxyiminofluorene-2,7-disulfonamide', 'FIN56;FIN 56', 'SCHEMBL21460308', 'CHEBI:176419', 'BCP29145', 's8254', 'AKOS034831611', 'CCG-269836', 'CS-7632', 'BS-14396', 'HY-103087', 'C71305', 'A920909', ""N,N'-dicyclohexyl-9-(hydroxyimino)-9H-fluorene-2,7-disulfonamide"", 'N(2),N(7)-dicyclohexyl-9-(hydroxyimino)-9H-fluorene-2,7-disulfonamide', 'FIN56', 'FIN56', '1083162-61-1']"	517.170513	3.410140000000001	negative	mcebio	pluskal_mce_1D1_I23_id
CMHHMUWAYWTMGS-UHFFFAOYSA-N	CMHHMUWAYWTMGS	CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1	CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1	Oxybuprocaine	['Oxybuprocaine', 'Benoxinate', 'Oxybucaine', '99-43-4', '2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate', 'Oxyriprocaine', 'Oxibuprokain', 'Conjucain', 'Benoxil', 'Oxibuprocainum', 'Prescaina', 'Dorsacain', 'Novesinol', 'Oxibuprocaina', 'Oxybuprocainum', 'Butoxyaminobenzoyldiethylaminoethanol', 'Novesin', 'Oxbarukain', 'Monofree oxybuprocaine', '4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid', 'S 749', '4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester', 'CHEBI:309594', 'BENZOIC ACID, 4-AMINO-3-BUTOXY-, 2-(DIETHYLAMINO)ETHYL ESTER', 'Oxybuprocaine (INN)', '4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester', 'AXQ0JYM303', '4-Amino-3-butoxybenzoic acid 2-diethylaminoethyl ester', 'OXYBUPROCAINE [INN]', 'Oxybuprocaine [INN:BAN]', 'Benoxinate;Conjucain; Dorsacain; Novesinol; Oxybucaine', 'Oxybuprocainum [INN-Latin]', 'Oxibuprocaina [INN-Spanish]', 'SMR000857098', '2-Diethylaminoethyl 4-amino-3-butoxybenzoate', 'NCGC00016667-01', 'CAS-5987-82-6', 'UNII-AXQ0JYM303', 'BRN 2288926', 'Monofree oxybuprocaine (TN)', '4-Amino-3-butoxybenzoic acid 2-(diethylamino)ethyl ester', '2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride', '4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester [German]', 'BNX', 'Minims Oxybuprocaine', '2-(4-amino-3-butoxy-benzoyl)oxyethyl-diethyl-ammonium chloride', '3-Butoxy-4-aminobenzoic acid 2-(diethylamino)ethyl ester', 'BENOXINATE [MI]', 'Prestwick0_000057', 'Prestwick1_000057', 'Prestwick2_000057', 'Prestwick3_000057', 'BENOXINATE [VANDF]', 'Epitope ID:122669', 'CHEMBL1200', '2-(diethylamino)ethyl 4-amino-3-n-butoxybenzoate', 'SCHEMBL25087', 'BSPBio_000213', 'MLS001332643', 'MLS001332644', 'SPBio_002134', 'OXYBUPROCAINE [WHO-DD]', '3-Butoxy-4-aminobenzoic acid 2-diethylaminoethyl ester', 'BPBio1_000235', 'GTPL7123', 'DTXSID7048530', 'HY-B1288A', 'CMHHMUWAYWTMGS-UHFFFAOYSA-N', 'HMS2235J23', 'HMS3369H13', 'HMS3604F05', 'BDBM50225499', 'MFCD00242863', 'AKOS005457803', 'Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester (7CI,8CI,9CI)', 'DB00892', 'NCGC00016667-02', 'NCGC00016667-05', 'BS-18026', '4675B', 'CS-0013333', 'FT-0659855', 'NS00002761', '2-(Diethylamino)ethyl4-amino-3-butoxybenzoate', 'D08319', 'D83117', '2-(Diethylamino)ethyl 4-amino-3-butoxy-benzoate', 'EN300-17989125', 'Q1530958', 'BRD-K04185004-003-03-6', 'BBL003343', 'STK520615', '5987-82-6', 'Oxybuprocaine hydrochloride', 'Benoxinate hydrochloride', '2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride', 'Oxybuprocaine HCL', 'Benoxinate HCL', 'Cebesine', 'Conjuncain', 'Lacrimin', 'Novesina', 'Novesine', 'NSC-759847', 'Benoxinate hydrochloride [USP]', 'DTXSID4045393', '0VE4U49K15', 'BENZOIC ACID, 4-AMINO-3-BUTOXY-, 2-(DIETHYLAMINO)ETHYL ESTER, MONOHYDROCHLORIDE', '2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride', 'Benoxinate hydrochloride (USP)', 'DTXCID2025393', 'Dorsacaine', 'Minims Benoxinate', 'Opulets Benoxinate', 'CHEBI:31260', 'Dorsacaine hydrochloride', 'UNII-0VE4U49K15', 'Prestwick_896', 'Benoxil (TN)', 'EINECS 227-808-8', 'OXIBUPROCAINE CHLORIDE', 'MLS002154187', 'SCHEMBL212440', 'CHEMBL1200654', 'Benoxinate hydrochloride, >=98%', 'HMS1568K15', 'Pharmakon1600-01505502', '2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate monohydrochloride', 'ACT03847', 'ALBB-025704', 'AMY24736', 'BCP13054', 'HY-B1288', 'Oxybuprocaine hydrochloride (JP17)', 'Tox21_110553', 'BENOXINATE HYDROCHLORIDE [MI]', 'MFCD00012512', 'NSC759847', 's4229', 'Tox21_110553_1', 'CCG-213472', 'NSC 759847', 'BENOXINATE HYDROCHLORIDE [VANDF]', 'Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester,monohydrochloride', 'BENOXINATE HYDROCHLORIDE [USP-RS]', 'NCGC00016667-04', 'OXYBUPROCAINE HYDROCHLORIDE [JAN]', 'AS-73539', 'SMR001233478', 'OXYBUPROCAINE HYDROCHLORIDE [MART.]', 'DB-053484', 'OXYBUPROCAINE HYDROCHLORIDE [WHO-DD]', 'CS-0013060', 'FT-0635932', 'SW197016-3', 'BENOXINATE HYDROCHLORIDE [ORANGE BOOK]', 'BENOXINATE HYDROCHLORIDE [USP MONOGRAPH]', 'D01768', 'E78665', 'A832522', 'OXYBUPROCAINE HYDROCHLORIDE [EP MONOGRAPH]', 'SR-01000841198', '2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate HCl', 'SR-01000841198-3', 'Q27114248', 'ALTAFLUOR BENOX COMPONENT BENOXINATE HYDROCHLORIDE', 'BENOXINATE HYDROCHLORIDE COMPONENT OF ALTAFLUOR BENOX', 'Benoxinate hydrochloride, meets USP testing specifications', '4-Amino-3-Butoxybenzoic Acid Diethylaminoethyl Ester Hydrochloride', 'Oxybuprocaine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Benoxinate hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)', 'Oxybuprocaine', 'Oxybuprocaine hydrochloride', '5987-82-6']	308.209993	2.04857	positive	mcebio	pluskal_mce_1D1_I23_id
ICUTUKXCWQYESQ-UHFFFAOYSA-N	ICUTUKXCWQYESQ	O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1	O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1	Triclocarban	"['Triclocarban', '101-20-2', '1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea', ""3,4,4'-TRICHLOROCARBANILIDE"", 'Solubacter', 'Procutene', 'Cutisan', 'Genoface', 'Trilocarban', 'Cusiter', ""3,4,4'-Trichlorodiphenylurea"", 'Trichlocarban', 'Trichlorocarbanilide', 'Triclocarbanum', ""N-(4-Chlorophenyl)-N'-(3,4-dichlorophenyl)urea"", ""Urea, N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)-"", 'NSC-72005', 'TCC', ""3,4,4'-trichloro carbanilide"", 'Caswell No. 874', '3,4,4-Trichlorocarbanilide', ""1-(3',4'-Dichlorophenyl)-3-(4'-chlorophenyl)urea"", 'ENT 26925', 'TCC (soap bacteriostat)', ""Carbanilide, 3,4,4'-trichloro-"", 'CP 78416', ""N-(3,4-Dichlorophenyl)-N'-(4-chlorophenyl)urea"", 'NSC 72005', 'CCRIS 4880', 'HSDB 5009', '3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea', 'UNII-BGG1Y1ED0Y', 'BGG1Y1ED0Y', 'EINECS 202-924-1', 'Triclocarbanum [INN-Latin]', 'EPA Pesticide Chemical Code 027901', 'BRN 2814890', 'DTXSID4026214', 'CHEBI:48347', 'AI3-26925', 'NSC72005', 'DTXCID906214', 'trichlorcarban', 'EC 202-924-1', '4-12-00-01265 (Beilstein Handbook Reference)', 'MFCD00013254', 'NCGC00164034-01', 'Triclocarbanum (INN-Latin)', 'TRICLOCARBAN (MART.)', 'TRICLOCARBAN [MART.]', 'TCC Soap', 'TRICLOCARBAN (USP-RS)', 'TRICLOCARBAN [USP-RS]', 'C13H9Cl3N2O', 'TRICLOCARBAN (USP MONOGRAPH)', 'TRICLOCARBAN [USP MONOGRAPH]', 'Triclocarban [USAN:INN]', 'CAS-101-20-2', 'Triclocarben', 'DialWhite', '(Triclocarban)', 'Dial AloeAloe', 'Nipaguard TCC', 'triclorocarbanilide', '9EG', 'Antibacterial Beauty', 'Dollar General Gold', 'Image Essentials Gold', 'Triclocarbanum (Latin)', 'Antibacterial Ocean Fresh', 'Urea,4-dichlorophenyl)-', 'Triclocarban (USP/INN)', 'TRICLOCARBAN [MI]', 'Urea-based compound, 11', 'Antibacterial Golden Burst', 'Dial Odor ArmorOdor Armor', 'TRICLOCARBAN [INN]', ""3,4'-Trichlorocarbanilide"", 'Personal Care Antibacterial', 'TRICLOCARBAN [HSDB]', 'TRICLOCARBAN [INCI]', 'TRICLOCARBAN [USAN]', ""3,4'-Trichlorodiphenylurea"", 'cid_7547', 'NCIOpen2_008923', 'SCHEMBL68658', 'WLN: GR DMVMR CG DG', 'MLS002415563', ""Carbanilide,4,4'-trichloro-"", 'TRICLOCARBAN [WHO-DD]', '3,4,4 inverted exclamation marka-Trichlorocarbanilide', 'CHEMBL1076347', 'Rite Aid Renewal Gold Deodorant', 'BDBM25730', 'MegaFresh Antibacterial Deodorant', 'Triclocarban, analytical standard', ""3,?4,?4'-?Trichlorocarbanilide"", 'HY-B1805', 'Tox21_112078', 'Tox21_202030', 'Tox21_300481', 's6444', ""3,4,4'-Trichlorocarbanilide, 99%"", 'AKOS001713711', 'Coralite Ultra Antibacterial Deodorant', 'Tox21_112078_1', 'CS-7760', 'DB11155', 'KS-5290', '1st Date antibacterial Deodorant (Gold)', 'NCGC00164034-02', 'NCGC00164034-03', 'NCGC00164034-04', 'NCGC00164034-05', 'NCGC00254243-01', 'NCGC00259579-01', '1st Date antibacterial Deodorant (Green)', '1st Date antibacterial Deodorant (White)', 'AC-12602', 'Dial Gold BarAntibacterial Deodorant Soap', 'SMR001339078', ""3,4,4'-Trichlorocarbanilide(Triclocarban)"", 'DG BodyAntibacterial Deodorant 3.5 oz bar', 'FT-0614114', 'NS00000454', 'T1015', 'D06223', 'E77179', '1-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea', ""3,?4,?4'-?Trichlorocarbanilide (Triclocarban)"", 'EN300-7401785', '1-(4-chlorophenyl)-3-(3,4-dichlorophenyl) urea', 'A800352', 'Q416579', 'SR-01000860289', ""N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)-urea"", 'Q-201865', 'SR-01000860289-2', 'US8815951, 3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea', 'Triclocarban, United States Pharmacopeia (USP) Reference Standard', '3,4,4` Trichlorocarbanilide (Triclocarban), Pharmaceutical Secondary Standard; Certified Reference Material', 'STK730440', '3,4,4′-Trichlorocarbanilide', 'Triclocarban', 'Triclocarban', '101-20-2']"	313.978046	4.529580000000001	both	mcebio	pluskal_mce_1D1_I23_id
IOUNQDKNJZEDEP-UHFFFAOYSA-N	IOUNQDKNJZEDEP	CCOP(=S)(OCC)SCn1c(=O)oc2c1ccc(Cl)c2	CCOP(=S)(OCC)SCn1c(=O)oc2c1ccc(Cl)c2	phosalone	['phosalone', '2310-17-0', 'Phosalon', 'Fosalon', 'Benzophosphate', 'Azofene', 'Fozalon', 'Phozalon', 'Rubitox', 'Zolone PM', 'Agria 1060 A', 'Chipman 11974', 'Agria 1060', 'Rhodia RP 11974', 'Fosalone', 'Phasolon', 'Zoolon', '6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one', 'P 974', 'CHEBI:8121', 'Phosphorodithioic acid, O,O-diethyl ester, S-ester with 6-chloro-3-(mercaptomethyl)-2-benzoxazolinone', 'DTXSID1024259', '448B85HT8M', 'S-(6-Chloro-2-oxobenzoxazolin-3-yl)methyl diethyl phosphorothiolothionate', 'S-((6-Chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl phosphorodithioate', 'Phosalone 1000 microg/mL in Acetone', 'Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester', 'Phosphorodithioic acid, S-[(6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl]O,O-diethyl ester', 'S-6-Chloro-2,3-dihydro-2-oxo-1,3-benzoxazol-3-ylmethyl O,O-diethyl phosphorodithioate', 'Phosalone 10 microg/mL in Cyclohexane', 'Phosalone 10 microg/mL in Acetonitrile', 'Phosalone 100 microg/mL in Cyclohexane', 'Benzphos', '3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone', 'Zone', 'Zolone DT', 'Phosphorodithioic acid, S-[(6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl] O,O-diethyl ester', 'S-((6-Chloro-2-oxobenzo[d]oxazol-3(2H)-yl)methyl) O,O-diethyl phosphorodithioate', 'S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] o,o-diethyl dithiophosphate', 'Phosalone 35 EC', 'Phosalone, analytical standard', 'DTXCID904259', 'Niagara 9241', 'Caswell No. 660A', 'S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate', 'Phosalone [ANSI:BSI:ISO]', 'CAS-2310-17-0', 'CCRIS 2000', 'HSDB 4050', '11 974 rp', 'NIA-9241', 'NPH-1091', 'EINECS 218-996-2', 'ENT 27,163', 'EPA Pesticide Chemical Code 097701', 'BRN 0694650', 'UNII-448B85HT8M', 'AI3-27163', 'RP 11,974', 'P-974', 'S-6-Chloro-2,3-dihydro-2-oxo-benzoxazol-3-ylmethyl O,O-diethyl phosphorodithioate', '3-Diethyldithiophosphorylmethyl-6-chlorobenzoxazolone-2', 'Spectrum_001797', '3-(O,O-Diethyldithiophosphorylmethyl)-6-chlorobenzoxazolinone', '3-(O,O-Diethyldithiophosphorylmethyl)-6-chlorobenzoxazolone', '6-Chloro-3-(O,O-diethyldithiophosphorylmethyl)benzoxazolone', 'PHOSALONE [ISO]', 'SpecPlus_000388', 'O,O-Diethyl S-(6-chlorobenzoxazolinyl-3-methyl) dithiophosphate', 'O,O-Diethyl-S-(6-chlorobenzoxazonyl-3-methyl) dithiophosphate', 'PHOSALONE [MI]', 'PHOSALONE [HSDB]', 'Spectrum2_001862', 'Spectrum3_000814', 'Spectrum4_000654', 'Spectrum5_001938', '6-Chloro-3-diethoxyphosphinothioylthiomethyl-1,3-benzoxazol-2(3H)-one', 'CBMicro_004841', '3-(6-Chloro-2-oxobenzoxazolin-3-yl)methyl O,O-diethyl phosphorothiolothionate', '3-(6-Chloro-2-oxobenzoxazolin-3-yl)methyl-O,O-diethyl phosphorothiolothionate', 'O,O-Diethyl S-((6-chloro-2-oxobenzoxazolin-3-yl)methyl) phosphorodithioate', 'O,O-Diethyl-S-(6-chloro-2-oxo-benzoxazolin-3-yl)methyl-phosphorothiolothionate', 'O,O-Diethyl-S-(6-chloro-2-oxobenzoxazolin-3-yl-methyl)-phosphorodithioate', 'Phosphorodithioic acid-S-ester of 6-chloro-3-mercaptomethylbenzoxazyol-2-one', 'S-((3-Benzoxazolinyl-6-chloro-2-oxo)methyl) O,O-diethyl phosphorodithioate', 'O,O-Diaethyl-S-(6-chlor-2-oxo-ben(b)-1,3-oxalin-3-yl)-methyl-dithiophosphat [German]', 'O,O-Diethyl phosphorodithioate, S-ester with 6-chloro-3-(mercaptomethyl)-2-benzoxazolinone', 'O,O-Diethyl-S-((6-chloor-2-oxo-benzoxazolin-3-yl)-methyl)-dithiofosfaat [Dutch]', 'O,O-Dietil-S-((6-cloro-2-oxo-benzossazolin-3-il)-metil)-ditiofosfato [Italian]', 'S-(6-Chloro-3-(mercaptomethyl)-2-benzoxazolinone) O,O-diethyl phosphorodithioate', 'Oprea1_627117', 'SCHEMBL26843', 'BSPBio_002307', 'KBioGR_001027', 'KBioSS_002290', 'SPECTRUM330022', 'BIDD:ER0422', 'DivK1c_006484', 'SPBio_001704', 'CHEMBL1528531', 'IOUNQDKNJZEDEP-UHFFFAOYSA-', 'KBio1_001428', 'KBio2_002288', 'KBio2_004856', 'KBio2_007424', 'KBio3_001807', 'IOUNQDKNJZEDEP-UHFFFAOYSA-N', 'CAA31017', 'CCG-2037', 'HY-B2029', 'NIA 9241', 'SMSF0001368', 'Tox21_202294', 'Tox21_300811', 'ENT 27163', 'O,O-Dietil-S-((6-cloro-2-oxo-benzossazolin-3-il)-metil)-ditiofosfato', 'AKOS015896127', 'O,O-Diaethyl-S-(6-chlor-2-oxo-ben(b)-1,3-oxalin-3-yl)-methyl-dithiophosphat', 'O,O-Diethyl-S-((6-chloor-2-oxo-benzoxazolin-3-yl)-methyl)-dithiofosfaat', 'S-((6-Chloro-2-oxo-3H)-benzoxazolylmethyl)O,O-diethyl phosphorodithioate', 'CB06818', 'CS-5216', 'NCGC00094519-01', 'NCGC00094519-02', 'NCGC00094519-03', 'NCGC00094519-04', 'NCGC00094519-05', 'NCGC00094519-06', 'NCGC00094519-07', 'NCGC00178712-01', 'NCGC00254715-01', 'NCGC00259843-01', '11974 RP', 'AC-20097', 'RP 11974', 'BIM-0004803.P001', 'FT-0603602', 'NS00001562', '3-(N,N-DIMETHOXYETHYL)AMINOACETANILIDE', 'Phosalone, PESTANAL(R), analytical standard', 'E84165', 'Q413116', 'J-014987', 'BRD-K71671197-001-02-6', '6-Chloro-3-[O,O-(diethyldithiophosphoryl)methyl]benzoxazolone', 'O,O-Diethyl phosphorodithioate S-ester with 6-chloro-3-(mercaptomethyl)-2-benzoxazolinone', 'S-(6-chloro-2-oxobenzo[d]oxazol-3(2H)-yl)methyl O,O-diethyl phosphorodithioate', 'S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate #', 'S-[(6-Chloro-2-oxo-3(2H)-benzoxazoly)methyl] O,O-diethyl phosphorodithioate', 'S-6-chloro-2,3-dihydro-2-oxo benzoxazol-3-ylmethyl O,O-diethylphosphorodithioate', 'diethyl {[(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]sulfanyl}(sulfanylidene)phosphonite', 'InChI=1/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3', 'Zolone', 'phosalone', 'Phosalone', '2310-17-0']	366.986864	4.707570000000003	missing	mcebio	pluskal_mce_1D1_I23_id
QBSGXIBYUQJHMJ-UHFFFAOYSA-N	QBSGXIBYUQJHMJ	O=C(Nc1ccc(Cl)cc1)c1c(O)ccc(Br)c1	O=C(Nc1ccc(Cl)cc1)c1c(O)ccc(Br)c1	5-Bromo-4'-chlorosalicylanilide	"[""5-Bromo-4'-chlorosalicylanilide"", '3679-64-9', 'Salifungin', 'Bromochlorosalicylanilide', 'Multifungin', 'Salifungen', '5-Bromo-N-(4-chlorophenyl)-2-hydroxybenzamide', 'Bromosalicylchloranilide', '5-Bromosalicyl-4-chloroanilide', 'Benzamide, 5-bromo-N-(4-chlorophenyl)-2-hydroxy-', ""Salicylanilide, 5-bromo-4'-chloro-"", 'NSC 526297', '6GK715PWMQ', ""5-Bromosalicyl-4'-chloranilide"", 'Bromosalicylchloranilide;Salifungin', '5-bromo-N-(4-chlorophenyl)-2-hydroxy-benzamide', 'NSC-526297', 'clobromsalan', 'Multifungin (VAN)', 'UNII-6GK715PWMQ', ""5-Brom-4'-chlorsalicylanilid"", 'EINECS 222-957-5', 'SCHEMBL152257', 'BROMOSALICYCHLORANILIDINE', 'CHEMBL153192', 'QBSGXIBYUQJHMJ-UHFFFAOYSA-', 'DTXSID80190256', 'CHEBI:135394', 'AMY41396', 'BCP24289', 'HY-B2140', 'BROMOSALICYLCHLORANILIDE [MI]', 'MFCD00020132', 'NSC526297', 's6451', 'AKOS003382268', '5-Bromo-4-Chloro-2-Hydroxybenzanilide', 'DB13696', ""5-Bromo-4'-chloro-2-hydroxybenzanilide"", ""5-BROMOSALICYL-4'-CHLOROANILIDE"", 'AC-27860', 'AS-66607', 'BROMOCHLOROSALICYLANILIDE [WHO-DD]', 'B0897', 'CS-0020293', 'FT-0757179', 'NS00030097', 'T70837', 'A874281', 'SR-01000872604', 'Q4973727', 'SR-01000872604-2', 'InChI=1/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)', 'DB-069440', 'Bromosalicylchloranilide; Salifungin', ""5-Bromo-4'-chlorosalicylanilide"", 'Multifungin', '3679-64-9']"	324.950518	3.162670000000001	negative	mcebio	pluskal_mce_1D1_I23_id
XIURVHNZVLADCM-IUODEOHRSA-N	XIURVHNZVLADCM	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	cephalothin	"['cephalothin', 'Cefalotin', '153-61-7', 'Cephalotin', 'Cefalothin', 'Cephalothinum', 'Cefalotina', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefalotine', 'Cefalotinum', 'Cemastin', '7-(2-Thienylacetamido)cephalosporanic acid', 'Coaxin', 'Keflin', 'Cefalotine [INN-French]', 'Cefalotinum [INN-Latin]', 'Cefalotina [INN-Spanish]', 'Averon-1', 'Cephalotin acid', '7-(Thiophene-2-acetamido)cephalosporin', '3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefalotin [INN]', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CHEBI:124991', 'MLS001048966', ""7-(2'-thienylacetamido)cephalosporanic acid"", 'DTXSID4022783', 'R72LW146E6', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R-trans)-', 'NCGC00159332-02', 'SMR000386987', 'DTXCID202783', 'C16H16N2O6S2', 'Cefalotin (BAN)', '7-(Thiophene-2-acetamido)cephalosporanic acid', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CAS-153-61-7', '7-(2-(2-Thienyl)acetylamido)cephalosporanic acid', 'HSDB 3024', 'Cefalotina fabra (TN)', 'EINECS 205-815-7', 'BRN 0945586', 'UNII-R72LW146E6', '6R-trans-3-((Acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)-oct-2-ene-2-carboxylic acid', '4kox', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7R)-', '(+-)-Cephalothin', '3-(Acetoxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '3-(Hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid acetate', 'Spectrum_000110', 'CEPHALOTHIN [MI]', 'Prestwick0_000719', 'Prestwick1_000719', 'Prestwick2_000719', 'Prestwick3_000719', 'Spectrum2_000121', 'Spectrum3_000332', 'Spectrum4_000269', 'Spectrum5_000669', 'CEPHALOTHIN [HSDB]', 'CHEMBL617', 'Epitope ID:116207', 'CEPHALOTHIN [VANDF]', 'CEFALOTIN [WHO-DD]', 'cid_6024', 'SCHEMBL2990', 'Lopac0_000283', 'BSPBio_000937', 'BSPBio_001963', 'KBioGR_000738', 'KBioSS_000550', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-, acetate (ester)', 'DivK1c_000097', 'SPBio_000162', 'SPBio_002858', 'BPBio1_001031', 'GTPL8798', 'CEPHALOTHIN [GREEN BOOK]', 'SCHEMBL20477170', 'BDBM82898', 'HY-B1275A', 'KBio1_000097', 'KBio2_000550', 'KBio2_003118', 'KBio2_005686', 'KBio3_001183', 'NINDS_000097', 'XIURVHNZVLADCM-IUODEOHRSA-N', 'HMS2267P23', 'Tox21_111579', 'MFCD00242614', 's5294', 'AKOS015920120', 'Tox21_111579_1', 'CCG-268605', 'CS-W008776', 'DB00456', 'GS-3577', 'SDCCGSBI-0050271.P005', '7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid', 'IDI1_000097', 'NCGC00023699-09', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SBI-0050271.P004', '7-(2-thienylacetamido) cephalosporanic acid', '7-(2-thienylacetamido)-cephalosporanic acid', 'C2769', 'NS00126621', 'C-2484', 'C07761', 'D07635', 'EN300-267043', 'A809447', 'Cephalothin, Antibiotic for Culture Media Use Only', 'SR-01000003118', 'Q2736126', 'SR-01000003118-3', 'BRD-K28210218-236-05-7', 'Z1741977144', 'CEPHALOTHIN 7-(2-THIENYLACETAMIDO)CEPHALOSPORANIC ACID', '3-acetoxymethyl-7beta-(2-thienylacetamido) ceph-3-em-4-carboxylic acid', '3-acetoxymethyl-7beta-(2-thienylacetamido)-3-cephem-4-carboxylic acid', '3-Acetoxymethyl-7beta-(2-thienylacetamido)ceph-3-em-4-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '51098-29-4', '58-71-9', 'Cephalothin (sodium)', 'CEPHALOTHIN SODIUM', 'cefalotin sodium', 'Sodium cephalothin', 'Cephalothin sodium salt', 'Seffin', 'Sodium cefalotin', 'Sodium cephalotin', 'Cefalotina sodica', 'Cefalotin sodium salt', 'Sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'C22G6EYP8B', '7-(Thiophene-2-acetamido)cephalosporanic acid sodium salt', 'CHEBI:3542', 'NSC-756667', 'Cefalothine', 'Toricelocin', 'Ceporacin', 'Cepovenin', 'Lospoven', 'Microtin', 'Synclotin', 'Cet Injektionsfl', 'Tokiosarl Ampullen', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, monosodium salt, (6R-trans)-', 'Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate (ester)', 'Keflin In Plastic Container', 'Lovvalline Injektionsfl', 'MLS000069577', 'Lilly 38253', 'Cephalothin sodium [USAN]', 'Keflin N Injektionsflaschen', 'Cefalotina sodica [Spanish]', 'sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'SMR000058777', 'EINECS 200-394-6', 'UNII-C22G6EYP8B', 'CEPHALOTHIN SODIUM W/ DEXTROSE IN PLASTIC CONTAINER', 'Cephalothin sodium [USAN:USP]', 'CEPHALOTHIN SODIUM W/ SODIUM CHLORIDE IN PLASTIC CONTAINER', 'Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate acetate (ester)', 'SODIUM (6R,7R)-3-(ACETOXYMETHYL)-8-OXO-7-((2-THIENYLACETYL)AMINO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE', 'sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Prestwick_971', 'Keflin (TN)', 'MFCD00072025', '7-(2-Thienylacetamido)cephalosporanic acid sodium salt', 'sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Cephalothin sodium (USP)', 'Cefalotin sodium (JP17)', 'Cefalothin sodium salt,(S)', 'CHEMBL1632', 'SCHEMBL148785', 'SPECTRUM1500166', 'CEFALOTIN SODIUM [JAN]', 'HMS500E19', 'CEFALOTIN SODIUM [MART.]', 'DTXSID30891362', 'CEFALOTIN SODIUM [WHO-DD]', 'CEPHALOTHIN SODIUM [VANDF]', 'HMS1570O19', 'HMS1920K11', 'HMS2091A14', 'HMS2097O19', 'HMS3260J08', 'HMS3714O19', 'HY-B1275', 'Cephalothin sodium, Cefalotin sodium', 'Tox21_500283', 'CCG-38923', 'CEPHALOTHIN SODIUM SALT [MI]', 's4594', 'AKOS015896088', 'CEFALOTIN SODIUM [EP IMPURITY]', 'Cefalotin for impurity B identification', 'CEFALOTIN SODIUM [EP MONOGRAPH]', 'CS-4850', 'KS-1135', 'LP00283', 'NSC 756667', 'CEPHALOTHIN SODIUM [ORANGE BOOK]', 'CEPHALOTHIN SODIUM [USP IMPURITY]', 'NCGC00093737-01', 'NCGC00260968-01', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, monosodium salt, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-, acetate, monosodium salt', 'AC-15529', 'CEPHALOTHIN SODIUM [USP MONOGRAPH]', 'Cephalothin sodium salt, 96.0-101.0%', 'EU-0100283', 'C 4520', 'C-2720', 'C08100', 'D00907', 'EN300-268484', 'Q27106126', '7-(THIOPHENE-2-ACETAMIDO)CEPHALOSPORANIC ACID SODIUM', 'Cephalothin sodium salt, BioReagent, suitable for cell culture', 'Cephalotin sodium salt, Antibiotic for Culture Media Use Only', 'Cefalotin sodium, European Pharmacopoeia (EP) Reference Standard', 'Cephalothin sodium, United States Pharmacopeia (USP) Reference Standard', 'sodium 7beta-(2-thienylacetamido)-3-acetoxymethyl-3-cephem-4-carboxylate', 'Cefalotin for impurity B identification, European Pharmacopoeia (EP) Reference Standard', 'sodium (6R, 7R)-3-acetoxymethyl-7-(thien-2-ylacetamido)ceph-3-em-4-carboxylate', 'sodium (6R,7R)-3-acetoxymethyl-7-(thien-2-ylacetamido)ceph-3-em-4-carboxylate', '(6R,7R)-3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE SODIUM', 'Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate', 'sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'cephalothin', 'Cephalothin (sodium)', '58-71-9']"	396.044978	0.5375900000000007	missing	mcebio	pluskal_mce_1D1_I23_id
HZJKXKUJVSEEFU-UHFFFAOYSA-N	HZJKXKUJVSEEFU	CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1	CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1	MYCLOBUTANIL	['MYCLOBUTANIL', '88671-89-0', 'Systhane', '2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(4-chlorophenyl)hexanenitrile', 'Rally', 'Nova', 'Synthane 12E', 'HOE 39304F', '2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile', 'B6T1JTM6KZ', '2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile', 'DTXSID8024315', 'CHEBI:83729', 'Myclobutanil 10 microg/mL in Cyclohexane', 'Nova (pesticide)', 'Systhane 6 Flo', 'Nova W', 'Nu-Flow M', 'DTXCID304315', '(+-)-Myclobutanil', 'Caswell No. 723K', 'CAS-88671-89-0', 'Myclobutanil [ANSI:BSI:ISO]', 'HSDB 6708', 'UNII-B6T1JTM6KZ', 'EPA Pesticide Chemical Code 128857', 'RH 3866', 'C15H17ClN4', 'alpha-Butyl-alpha-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile', '2-p-Chlorophenyl-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile', 'MYCLOBUTANIL [MI]', 'MYCLOBUTANIL [ISO]', 'SCHEMBL21809', 'CHEMBL1904430', 'HMS2090D09', 'AMY22474', 'BCP21409', 'HY-B2148', 'Tox21_201915', 'Tox21_301135', '(R)-2-p-chlorophenyl-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile', 'DL-452', 'MFCD00144818', 's5704', '(+/-)-MYCLOBUTANIL [HSDB]', '.alpha.-Butyl-.alpha.-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile', '1H-1,2,4-Triazole-1-propanenitrile, alpha-butyl-alpha-(4-chlorophenyl)-', 'AKOS015895793', 'CCG-267365', 'CS-8015', 'DS-3477', 'RH-3866', 'NCGC00163776-01', 'NCGC00163776-02', 'NCGC00163776-03', 'NCGC00163776-04', 'NCGC00163776-05', 'NCGC00163776-06', 'NCGC00163776-07', 'NCGC00255034-01', 'NCGC00259464-01', 'AC-12516', 'FT-0629047', 'NS00000451', 'C18477', 'C76963', 'AB01275509-01', 'Myclobutanil, PESTANAL(R), analytical standard', 'A842831', 'Q413587', 'SR-05000001515', 'SR-05000001515-1', '2-(4-CHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1- YLMETHYL)HEXANENITRILE', '2-P-CHLOROPHENYL-2-(1H-1,2,4-TRIAZOL-1- YLMETHYL)HEXANENITRILE', 'alpha-n-butyl-alpha(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile', 'alpha-n-butyl-alpha-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile', '.ALPHA.-BUTYL-.ALPHA.-(4-CHLOROPHENYL)-1H-1,2,4-TRIAZOLE-1- PROPANENITRILE', '1H-1,2,4-TRIAZOLE-1-PROPANENITRILE, .ALPHA.-BUTYL-.ALPHA.-(4- CHLOROPHENYL)-', '(+)-myclobutanil', '(?)-Myclobutanil', 'DB-057096', 'MYCLOBUTANIL', 'Myclobutanil', '88671-89-0']	288.114174	3.528570000000002	positive	mcebio	pluskal_mce_1D1_I23_id
GPXLRLUVLMHHIK-UHFFFAOYSA-N	GPXLRLUVLMHHIK	O=C(Nc1ccccc1)Nc1cc(Cl)ncc1	O=C(Nc1ccccc1)Nc1cc(Cl)ncc1	Forchlorfenuron	"['Forchlorfenuron', '68157-60-8', '1-(2-chloropyridin-4-yl)-3-phenylurea', 'CPPU', '1-(2-Chloro-4-pyridyl)-3-phenylurea', ""N-(2-Chloro-4-pyridyl)-N'-phenylurea"", ""Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl-"", 'KT-30', '3-(2-chloropyridin-4-yl)-1-phenylurea', 'DTXSID1034634', 'CHEBI:81861', 'K62IP7463J', '4PU30 cpd', 'Forchlorfenuron 10 microg/mL in Methanol', ""N-(2-Chloro-4-pyridinyl)-N'-phenylurea"", 'Forchlorfenuron [ISO]', 'Sitofex', 'Forchlorfenuron [ANSI:ISO]', 'Prestige', 'UNII-K62IP7463J', 'Forchior fennron', 'HSDB 7983', 'Forchlorfenuron (KT-30, CPPU)', 'MFCD00059898', 'FORCHLORFENURON [MI]', 'SCHEMBL119685', 'CHEMBL1229826', 'DTXCID9014634', 'AMY3538', 'HY-B1841', 'Tox21_301094', 's5306', 'AKOS015895398', 'CCG-266934', 'CS-6276', '1-(2-chloro-4-pyridinyl)-3-phenylurea', 'NCGC00164383-01', 'NCGC00164383-02', 'NCGC00164383-03', 'NCGC00254994-01', 'AC-11699', 'AC-32468', 'AS-14155', 'CAS-68157-60-8', '1-(2-chloranylpyridin-4-yl)-3-phenyl-urea', 'FT-0626521', ""N-(2-Chloro-4-pyridinyl)-N'-phenylurea #"", 'NS00000670', 'C18604', 'F19696', 'A836038', 'Forchlorfenuron, PESTANAL(R), analytical standard', 'Q408770', 'Q-201133', 'Z1616417129', ""N-(2-Chloro-4-pyridyl)-N'-phenylurea, applicable for cell culture, BioReagent"", 'Forchlorfenuron (KT-30)', 'DB-055112', 'Forchlorfenuron', 'Forchlorfenuron', '68157-60-8']"	247.05124	2.61778	both	mcebio	pluskal_mce_1D1_I24_id
UDFPKNSWSYBIHO-UHFFFAOYSA-N	UDFPKNSWSYBIHO	COc1cc2c(cc1)c(C)cc(=O)o2	COc1cc2c(cc1)c(C)cc(=O)o2	7-Methoxy-4-methylcoumarin	['7-Methoxy-4-methylcoumarin', '2555-28-4', '7-Methoxy-4-methyl-2H-chromen-2-one', '4-Methylherniarin', 'HYMECROMONE METHYL ETHER', '2H-1-Benzopyran-2-one, 7-methoxy-4-methyl-', '7-methoxy-4-methylchromen-2-one', '7-Methoxy-4-methyl-chromen-2-one', '4-Methyl-7-methoxycoumarin', '39JDG776HP', '7-Methoxy-4-methyl-2H-1-benzopyran-2-one', 'MFCD00009773', 'NSC688805', 'NSC 688805', 'UNII-39JDG776HP', 'NSC-688805', '7-methoxy-4-methyl-1-benzopyran-2-one', 'Herniarin, 4-methyl-', 'Coumarin, 7-methoxy-4-methyl-', 'Spectrum_000788', 'ST060441', 'SpecPlus_000316', 'Spectrum2_001769', 'Spectrum3_001256', 'Spectrum4_001475', 'Spectrum5_000149', '2(1H)-Benzopyran-2-one, 7-methoxy-4-methyl', '7-Methoxy-4-Methylcoumarine', 'BSPBio_002792', 'KBioGR_002049', 'KBioSS_001268', 'SPECTRUM300540', '7-Methoxy-4-Methyl coumarin', 'MLS002207059', 'CHEMBL12636', 'DivK1c_006412', 'SCHEMBL314248', 'SPBio_001637', 'KBio1_001356', 'KBio2_001268', 'KBio2_003836', 'KBio2_006404', 'KBio3_002292', 'DTXSID70180242', 'Methyl 4-methylumbelliferyl ether', 'CHEBI:107662', 'UDFPKNSWSYBIHO-UHFFFAOYSA-N', 'HY-D0128', 'CCG-38419', 'GEO-02734', 's4780', 'AKOS001086638', 'AM84842', 'SDCCGMLS-0066546.P001', 'NCGC00095600-01', 'NCGC00095600-02', 'NCGC00178467-01', '7-Methoxy-4-methyl-2H-chromen-2-one #', 'AS-17835', 'SMR001306707', 'SY048371', '1ST164145', 'CS-0010038', 'FT-0602217', 'M1393', 'NS00027916', 'F16417', 'EN300-6734931', 'A817898', 'SR-05000002424', 'J-100205', 'SR-05000002424-1', 'BRD-K55766625-001-02-6', 'BRD-K55766625-001-04-2', 'Q27185984', 'Z53836589', '7M4MC', 'ALBB-023165', 'STK392110', 'DB-029378', '7-Methoxy-4-methylcoumarin', '4-Methylherniarin', '2555-28-4']	190.062994	2.06437	positive	mcebio	pluskal_mce_1D1_I24_id
DEGAKNSWVGKMLS-UHFFFAOYSA-N	DEGAKNSWVGKMLS	O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1c(cc(CN(CC(=O)O)CC(=O)O)c(O)c1)C21OC(=O)c2ccccc21	O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1c(cc(CN(CC(=O)O)CC(=O)O)c(O)c1)C21OC(=O)c2ccccc21	calcein	"['calcein', 'Fluorexon', '1461-15-0', 'Oftasceine', 'Oftasceinum', 'Oftasceina', '154071-48-4', ""2,2',2'',2'''-(((3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylene))bis(azanetriyl))tetraacetic acid"", 'Oftasceine [INN]', 'NSC-298193', 'V0YM2B16TS', ""2',7'-Bis((bis(carboxymethyl)amino)methyl)fluorescein"", ""2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetic acid"", 'CHEBI:51903', 'Fluorescein complex', 'MFCD00005049', ""Glycine, N,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-2',7'-diyl)bis(methylene)]bis[N-(carboxymethyl)-"", '2,7-Bis(N,N-bis(carboxymethyl)aminomethylene)fluorescein', ""N,N'-(3',6'-Dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)"", 'Bis[N,N-bis(carboxymethyl)aminomethyl]fluorescein', ""Glycine, N,N'-((3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-2',7'-diyl)bis(methylene))bis(N-(carboxymethyl)-"", 'Oftasccine', '2,2,2,2-(((3,6-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9-xanthene]-2,7-diyl)bis(methylene))bis(azanetriyl))tetraacetic acid', 'C30H26N2O13', 'Oftasceinum [INN-Latin]', 'Oftasceina [INN-Spanish]', 'UNII-V0YM2B16TS', 'Fluorexone', 'FluorexonFluorexon', 'EINECS 215-957-1', 'NSC 298193', 'Calcein, UltraPure Grade', 'OFTASCEINE [WHO-DD]', 'SCHEMBL23435', 'CHEMBL1973733', 'DEGAKNSWVGKMLS-UHFFFAOYSA-N', 'HY-D0040', 'NSC298193', 's5975', 'AKOS015903938', 'CCG-214792', 'CS-7704', 'DB11184', 'AS-35263', 'NCI60_002494', 'Calcein for Fluorometric Determination of Ca', 'FT-0623371', 'NS00024772', 'NS00069857', '2,N-bis(carboxymethyl)aminomethylene]fluorescein', 'EN300-18528188', 'Q413006', 'SR-01000945252', 'SR-01000945252-1', ""Fluorescein,7'-bis[[bis(carboxymethyl)amino]methyl]-"", ""Fluorescein, 2',7'-bis((bis(carboxymethyl)amino)methyl)-"", ""Acetic acid,6'-dihydroxy-2',7'-fluorandiyl)bis(methylenenitrilo)]tetra-"", ""2,2',2'',2'''-[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid"", ""2-{[(7'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-2'-yl)methyl](carboxymethyl)amino}acetic acid"", ""Glycine,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-2',7'-diyl)bis(methylene)]bis[N-(carboxymethyl)-"", 'calcein', 'Calcein', '1461-15-0']"	622.143489	-0.5696999999999972	missing	mcebio	pluskal_mce_1D1_I24_id
UJIDKYTZIQTXPM-UHFFFAOYSA-N	UJIDKYTZIQTXPM	O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1	O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1	Picosulfuric acid	"['Picosulfuric acid', 'Picosulfate', '10040-34-3', '95D580798S', ""Phenol, 4,4'-(2-pyridinylmethylene)bis-, 1,1'-bis(hydrogen sulfate)"", 'Picosulphate', 'sodium-picosulfate', 'UNII-95D580798S', 'PICOSULFATE [VANDF]', 'CHEMBL1741134', 'SCHEMBL18552552', 'DTXSID70143251', '[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate', 'DB09268', 'NS00004849', 'EN300-33245741', '{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonic acid', 'Bis(sulfuric acid)2-pyridinylmethylenebis(1,4-phenylene) ester', '10040-45-6', 'Sodium Picosulfate', 'Picosulfate sodium', 'Laxoberal', 'Laxoberon', 'Sodium picosulphate', 'Evacuol', 'Picolax', 'Neopax', 'Guttalax-Fher', 'Pico-Salax', 'DA-1773', ""4,4'-(2-Picolylidene)bis(phenylsulfuric acid) disodium salt"", 'LA 391', 'Picosulfate sodium anhydrous', 'Sodium picosulfate anhydrous', 'Anhydrous Sodium Picosulfate', 'DA 1773', 'Sodium picosulphate anhydrous', 'Picosulfol', 'DTXSID7048663', 'Guttalax', 'Rapilax', 'CHEBI:32147', ""4,4'-(2-Pyridylmethylene)diphenol bis(hydrogen sulfate) disodium salt"", 'VW106606Y8', 'Laxidogol', 'Evanol', 'disodium;[4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate', 'Sodium picosulfate 100 microg/mL in Acetonitrile', 'Picosulfate sodium hydrate', 'Picoprep', 'Natrii picosulfas', 'Sodium picosulphate monohydrate', 'Picosulfato sodico', ""Disodium 4,4'-(2-pyridylmethylene)-di(phenyl sulphate);Disodium 4,4'-(2-pyridylmethylene)-di(phenyl sulphate);Sodium picosulfate"", 'Natrii picosulfas [INN-Latin]', 'Picosulfate de sodium', 'LA-391', 'Picosulfato sodico [INN-Spanish]', 'NCGC00182711-01', 'Picosulfate de sodium [INN-French]', 'Sodium Picosulfate [INN:BAN:JAN]', 'EINECS 233-120-9', '2-Picolylidenebis(p-phenyl sodium sulfate)', 'Natriumpicosulfat', 'UNII-VW106606Y8', 'Guttalax;Laxoberon', ""Disodium 4,4'-disulfoxydiphenyl-(2-pyridyl)methane"", 'Bisacodyl Impurity D', '4-methyl-2-pentenoicacid', ""4,4'-(2-Pyridylmethylene)diphenolbis(hydrogen sulfate) (ester) disodium salt"", ""4,4'-(2-Pyridinylmethylene)bisphenol bis(hydrogen sulfate) (ester) disodium salt"", 'SCHEMBL346436', 'PICOSULFATE SODIUM [MI]', 'CHEMBL1697768', 'DTXCID0028589', 'SODIUM PICOSULFATE [INN]', 'Picosulfate for system suitability', 'HMS3652K17', 'BCP11522', 'Tox21_113026', 'MFCD00867640', 's4020', ""4,4'-(2-Pyridinylmethylene)bisphenol 1,1'-Bis(hydrogen sulfate) Sodium Salt"", ""Phenol, 4,4'-(2-pyridylmethylene)bis-, bis(hydrogen sulfate), disodium salt"", 'CCG-269559', 'AC-31735', 'AS-15785', 'CAS-10040-45-6', 'FT-0673898', 'S0936', 'SW219183-1', 'C71029', 'Q410265', 'sodium (pyridin-2-ylmethylene)bis(4,1-phenylene) bis(sulfate)', ""Sodium 4,4'-(pyridin-2-ylmethylene)bis(4,1-phenylene) disulfate"", ""4,4'-(2-PYRIDYLMETHYLENE)DIPHENOL BIS(HYDROGEN SULPHATE) DISODIUM SALT"", 'Picosulfuric acid', 'Sodium Picosulfate', '10040-45-6']"	437.023908	1.5360500000000004	both	mcebio	pluskal_mce_1D1_I24_id
GLNDAGDHSLMOKX-UHFFFAOYSA-N	GLNDAGDHSLMOKX	Cc1cc(=O)oc2c1ccc(N)c2	Cc1cc(=O)oc2c1ccc(N)c2	7-Amino-4-methylcoumarin	['7-Amino-4-methylcoumarin', '26093-31-2', 'Coumarin 120', '7-Amino-4-methyl-2H-chromen-2-one', '2H-1-Benzopyran-2-one, 7-amino-4-methyl-', '4-Methyl-7-aminocoumarin', 'Coumarin, 7-amino-4-methyl-', '7-AMINO-4-METHYL-CHROMEN-2-ONE', '7-amino-4-methylchromen-2-one', 'AMC', 'Coumarin 440', 'C10H9NO2', '7-amino-4-methyl-2H-1-Benzopyran-2-one', 'MFCD00006868', 'OCY3JCT44X', '7-amino-4-methyl coumarin', '7-amino-4-methyl-coumarin', 'MLS000057660', 'CHEBI:51771', 'NSC45796', 'NSC-45796', 'SMR000067752', '(4-Methyl-2-oxo-2H-chromen-7-yl)amine', 'C 120', 'CCRIS 4961', '7-Amino-4-methylcoumarin hydrogensulfate', 'EINECS 247-454-8', 'UNII-OCY3JCT44X', 'NSC 45796', 'MCM', 'NH2Mec', '7-amino-4-methyl-1-benzopyran-2-one', 'Coumarin 120; AMC', '7-Amino-4-methycoumarin', 'Maybridge1_002279', '7-amino-4-methylcoumarine', 'MolMap_000069', '4-methyl-7-amino-coumarin', '7-AMC', 'Oprea1_663585', 'SCHEMBL37677', 'cid_92249', 'CHEMBL270672', '7-Amino-4-Methylcoumarin 98%', 'BDBM71742', 'HMS547P13', 'DTXSID40885333', '2431_7-Amino-4-methylcoumarin', '7-Amino-4-methylcoumarin, 99%', '7-azanyl-4-methyl-chromen-2-one', 'C47M2', 'HMS2343I18', 'HMS3604G16', 'HY-D0027', 'AM9859', 'HB0694', 'AKOS000308736', 'CS-W008774', 'DB08168', 'PS-6205', 'SDCCGMLS-0028516.P002', '7-Amino-4-methyl-2H-chromen-2-one #', 'AC-23087', 'SY009093', 'EU-0033321', 'FT-0621347', 'FT-0621348', 'M0760', 'NS00014430', 'EN300-05587', 'A-6591', 'C01386', '7-Amino-4-methylcoumarin - CAS 26093-31-2', 'SR-01000597170', 'J-100007', 'SR-01000597170-1', '7-Amino-4-methylcoumarin, Chromophore for substrates', 'Q27097396', 'Z57024337', 'STK290900', '5-{[(4-chlorophenyl)amino]sulfonyl}-3-methyl-N-[3-(trifluoromethyl)benzyl]-1H-pyrazole-4-carboxamide', '7-Amino-4-methylcoumarin', '7-Amino-4-methylcoumarin', '26093-31-2']	175.063329	1.71977	positive	mcebio	pluskal_mce_1D1_I24_id
GDLBFKVLRPITMI-UHFFFAOYSA-N	GDLBFKVLRPITMI	CC1=NS(=O)(=O)c2c(ccc(Cl)c2)N1	CC1=NS(=O)(=O)c2c(ccc(Cl)c2)N1	diazoxide	['diazoxide', '364-98-7', 'Proglycem', 'Hyperstat', 'Hypertonalum', 'Eudemine', 'Proglicem', 'Dizoxide', 'Mutabase', '7-Chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide', 'Diazossido', 'Diazoxidum', 'Sch 6783', 'Sch-6783', 'Diazoxido', 'SRG 95213', 'SRG-95213', 'C8H7ClN2O2S', 'Eudemine injection', '2H-1,2,4-Benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide', 'NSC-64198', 'Diazoxidum [INN-Latin]', 'Diazoxido [INN-Spanish]', 'NSC 76130', 'CHEBI:4495', 'UNII-O5CB12L4FN', 'EINECS 206-668-1', 'O5CB12L4FN', 'NSC 64198', 'NSC-76130', '3-methyl-7-chloro-1,2,4-benzothiadiazine 1,1-dioxide', 'DTXSID7022914', '7-Cloro-3-metil-2H-1,2,4-benzotiodiazina-1,1-diossido', 'NSC64198', 'NSC76130', 'MFCD00078578', 'MLS000028459', 'DTXCID902914', '364-98-7 (free)', '7-chloro-3-methyl-4H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide', 'Diazossido [Italian]', 'Diazoxide [USAN:USP:INN:BAN:JAN]', '7-Chloro-3-methyl-2H-1,2,4-benzothiadiazine1,1-dioxide', '7-chloro-3-methyl-4h-1,2,4-benzothiadiazine 1,1-dioxide', 'Diazossido [DCIT]', 'NCGC00015380-09', 'CAS-364-98-7', 'SMR000058392', '7-Chloro-3-methyl-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide', 'Diazoxidum (INN-Latin)', 'Diazoxido (INN-Spanish)', 'DIAZOXIDE (MART.)', 'DIAZOXIDE [MART.]', 'DIAZOXIDE (USP-RS)', 'DIAZOXIDE [USP-RS]', 'DIAZOXIDE (EP MONOGRAPH)', 'DIAZOXIDE [EP MONOGRAPH]', 'DIAZOXIDE (USP MONOGRAPH)', 'DIAZOXIDE [USP MONOGRAPH]', 'Aroglycem', '7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide', 'Diazoxide (USAN:USP:INN:BAN:JAN)', 'Hyperstat (TN)', 'SR-01000075314', '7-Chloro-3-methyl-2H-1,4-benzothiadiazine 1,1-dioxide', 'Diazoxide (JAN/USP/INN)', 'Eudimine', '2H-1,4-Benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide', '7-Cloro-3-metil-2H-1,2,4-benzotiodiazina-1,1-diossido [Italian]', 'Proglycem (TN)', 'Prestwick_163', 'Diazoxide Oral Solution', 'Tocris-0964', 'DIAZOXIDE [INN]', 'DIAZOXIDE [JAN]', 'Opera_ID_608', 'DIAZOXIDE [MI]', 'DIAZOXIDE [USAN]', 'Diazoxide Oral Suspension', 'Prestwick0_000087', 'Prestwick1_000087', 'Prestwick2_000087', 'Prestwick3_000087', 'Spectrum3_000735', 'Spectrum4_001248', 'DIAZOXIDE [VANDF]', 'Lopac-D-9035', 'CHEMBL181', 'D 9035', 'DIAZOXIDE [WHO-DD]', 'DIAZOXIDE [WHO-IP]', 'CBiol_001750', 'Lopac0_000404', 'SCHEMBL41254', 'BSPBio_000014', 'BSPBio_001307', 'BSPBio_002290', 'KBioGR_000027', 'KBioGR_001776', 'KBioSS_000027', 'MLS001076071', 'MLS001424164', 'SPECTRUM2300206', 'SPBio_001953', 'BPBio1_000016', 'GTPL2409', 'DIAZOXIDE [ORANGE BOOK]', 'CHEMBL1518123', 'BDBM86248', 'KBio2_000027', 'KBio2_002595', 'KBio2_005163', 'KBio3_000053', 'KBio3_000054', 'KBio3_001510', 'C02DA01', 'V03AH01', 'DIAZOXIDUM [WHO-IP LATIN]', 'Bio1_000036', 'Bio1_000525', 'Bio1_001014', 'Bio2_000027', 'Bio2_000507', 'HMS1361B09', 'HMS1568A16', 'HMS1791B09', 'HMS1922L22', 'HMS1989B09', 'HMS2051P20', 'HMS2089L04', 'HMS2093N12', 'HMS2095A16', 'HMS2234B23', 'HMS3261A10', 'HMS3267I11', 'HMS3371L13', 'HMS3393P20', 'HMS3402B09', 'HMS3411L18', 'HMS3675L18', 'HMS3712A16', 'HMS3885H12', 'Pharmakon1600-02300206', '2H-1,2, 4-Benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide', '7-Chloro-3-methyl-1lambda~4~,2,4-benzothiadiazin-1-ol 1-oxide', '7-chloro-3-methyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide', 'BCP26107', 'HY-B1140', 'NSC_3019', 'Tox21_110132', 'Tox21_500404', 'BDBM50237612', 'HB0244', 'KC-115', 'NSC759574', 's4630', 'AKOS015896340', 'AKOS024458715', 'Tox21_110132_1', 'CCG-101062', 'CCG-204497', 'CS-4745', 'DB01119', 'KS-1444', 'LP00404', 'NC00312', 'NSC-759574', 'SDCCGSBI-0050390.P002', 'IDI1_033777', 'Diazoxide 100 microg/mL in Acetonitrile', 'NCGC00015380-01', 'NCGC00015380-02', 'NCGC00015380-03', 'NCGC00015380-04', 'NCGC00015380-05', 'NCGC00015380-06', 'NCGC00015380-07', 'NCGC00015380-08', 'NCGC00015380-10', 'NCGC00015380-11', 'NCGC00015380-12', 'NCGC00015380-13', 'NCGC00015380-20', 'NCGC00022882-03', 'NCGC00024907-01', 'NCGC00024907-02', 'NCGC00024907-03', 'NCGC00024907-04', 'NCGC00024907-05', 'NCGC00024907-06', 'NCGC00024907-07', 'NCGC00024907-08', 'NCGC00261089-01', 'CAS_364-98-7', 'SY066792', 'D5402', 'EU-0100404', 'FT-0603087', 'NS00008680', 'VU0239714-6', 'C06949', 'D00294', 'EN300-122611', 'F12855', 'A823275', 'Q420009', 'SR-01000075314-1', 'SR-01000075314-3', 'SR-01000075314-4', 'SR-01000075314-6', '3-methyl-7-chloro-1,2,4-benzothiadiazine1,1-dioxide', 'BRD-K73109821-001-05-2', 'BRD-K73109821-001-10-2', 'Z1269122570', 'Diazoxide, European Pharmacopoeia (EP) Reference Standard', '4H-1,2,4-Benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide', '7-chloro-3-methyl-2H-1lambda6,2,4-benzothiadiazine-1,1-dione', '7-chloro-3-methyl-4h-1|E6,2,4-benzothiadiazine 1,1-dioxide', 'Diazoxide, United States Pharmacopeia (USP) Reference Standard', '7-chloro-3-methyl-2H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide', '7-chloro-3-methyl-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione', '7-chloro-3-methyl-2H-1?^{6},2,4-benzothiadiazine 1,1-dioxide', 'DB-048966', '7-chloro-3-methyl-4H-1|E?,2,4-benzothiadiazine-1,1-dione', 'Sch-6783; SRG-95213', 'diazoxide', 'Diazoxide', '364-98-7']	229.991676	1.38398	both	mcebio	pluskal_mce_1D1_I24_id
YOAWSYSKQHLFPM-UHFFFAOYSA-N	YOAWSYSKQHLFPM	Nc1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	Nc1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	6-Aminofluorescein	"['6-Aminofluorescein', '51649-83-3', 'Fluoresceinamine isomer II', ""6-Amino-3',6'-dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", ""5-amino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one"", 'Fluoresceinamine, Isomer 2,', '6-AF', ""6-amino-3',6'-dihydroxy-3h-spiro[2-benzofuran-1,9'-xanthen]-3-one"", 'MFCD00005051', '6-AMINOFLUORESCEIN (ISOMER II)', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6-amino-3',6'-dihydroxy-"", '2-Aminofluorescein', ""6-AMINO-3',6'-DIHYDROXYSPIRO[2-BENZOFURAN-1,9'-XANTHEN]-3-ONE"", ""6-Amino-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-(9H)xanthen]-3-one"", ""6-Amino-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 6-amino-3',6'-dihydroxy-"", 'EINECS 257-334-7', 'Fluorescein amine II', 'FCA II', 'Fluorescein amine isomer II', 'SCHEMBL216815', 'QC9B6K6F63', '5-Aminofluorescein (Isomer 2)', 'Fluorescein, 6-amino- (7CI)', 'HY-D0022A', 'YOAWSYSKQHLFPM-UHFFFAOYSA-', 'DTXSID40199588', 'STL280255', 'AKOS005208671', 'CS-3857', 'AS-72049', 'PD063765', 'A0864', 'NS00006382', 'F-2947', 'T70992', 'BIS(2-HYDROXYETHYL)DITHIOCARBAMICACIDZINCSALT', 'F04-0023', ""5-amino-3',6'-dihydroxy-spiro[isobenzofuran-3,9'-xanthene]-1-one"", ""6-Amino-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one"", '6-Aminofluorescein, BioReagent, suitable for fluorescence, ~95% (HPLC)', 'InChI=1/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H,21H2', 'Fluoresceinamine,isomerii', 'FT-0626460', '27599-63-9', '5(6)-Aminofluorescein', '5(6)-AFM; Fluoresceinamine mixed isomers', '6-Aminofluorescein', '5(6)-Aminofluorescein', '27599-63-9']"	347.079373	0.79891	both	mcebio	pluskal_mce_1D1_I24_id
ZPAKPRAICRBAOD-UHFFFAOYSA-N	ZPAKPRAICRBAOD	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	fenbufen	"['fenbufen', '36330-85-5', 'Lederfen', 'Cinopal', 'Bufemid', 'Napanol', '4-(4-Biphenylyl)-4-oxobutyric acid', '3-(4-Phenylbenzoyl)propionic acid', '3-(4-Biphenylylcarbonyl)propionic acid', ""4-([1,1'-biphenyl]-4-yl)-4-oxobutanoic acid"", '4-(biphenyl-4-yl)-4-oxobutanoic acid', 'CL-82204', ""gamma-Oxo(1,1'-biphenyl)-4-butanoic acid"", '4-oxo-4-(4-phenylphenyl)butanoic acid', '3-(4-Biphenylcarbonyl)propionic acid', 'CL 82204', '4-(4-biphenyl)-4-oxobutyric acid', '4-biphenyl-4-yl-4-oxobutanoic acid', 'Butyric acid 4-(4-biphenyl)-4-oxo-', 'MLS000069810', 'Propionic acid, 3-(4-biphenylylcarbonyl)-', 'MFCD00056701', 'NSC-757812', 'SMR000059150', 'CL 82,204', 'CHEMBL277522', 'DTXSID9023043', 'CHEBI:31599', '9815R1WR9B', ""[1,1'-Biphenyl]-4-butanoic acid, .gamma.-oxo-"", 'Fenbufen 100 microg/mL in Acetonitrile', 'NCGC00016834-01', 'CAS-36330-85-5', ""4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid"", 'DTXCID703043', 'Fenbufenum', 'Cinopol', 'Fenbufene', 'Fenbufene [INN-French]', 'Fenbufenum [INN-Latin]', 'beta,p-Phenylbenzoylpropionic acid', 'SR-01000721906', 'EINECS 252-979-0', 'BRN 2378560', 'Diphenyl-4-gamma-oxo-gamma-butyric acid', ""(1,1'-BIPHENYL)-4-BUTANOIC ACID, .GAMMA.-OXO-"", 'UNII-9815R1WR9B', 'Fenbufen [USAN:INN:BAN:JAN]', 'Fenbufen,(S)', 'Prestwick_567', '3-(4-Phenyl)benzoyl propionic acid', ""(1,1'-BIPHENYL)-4-BUTANOIC ACID, gamma-OXO-"", 'Fenbufen, 96%', 'Spectrum_001248', 'FENBUFEN [USAN]', 'Opera_ID_464', 'FENBUFEN [INN]', 'FENBUFEN [JAN]', 'FENBUFEN [MI]', 'Prestwick0_000218', 'Prestwick1_000218', 'Prestwick2_000218', 'Prestwick3_000218', 'Spectrum2_001389', 'Spectrum3_001430', 'Spectrum4_000411', 'Spectrum5_001528', 'FENBUFEN [MART.]', 'FENBUFEN [WHO-DD]', 'SCHEMBL25117', 'BSPBio_000235', 'BSPBio_003140', 'Fenbufen, analytical standard', 'KBioGR_000702', 'KBioSS_001728', '3-10-00-03334 (Beilstein Handbook Reference)', 'MLS001074090', 'DivK1c_000025', 'SPECTRUM1501008', 'SPBio_001378', 'SPBio_002156', 'BPBio1_000259', 'Fenbufen (JP17/USAN/INN)', 'FENBUFEN [EP MONOGRAPH]', 'HMS500B07', 'KBio1_000025', 'KBio2_001728', 'KBio2_004296', 'KBio2_006864', 'KBio3_002360', 'NINDS_000025', 'HMS1568L17', 'HMS1921B13', 'HMS2090G14', 'HMS2092B03', 'HMS2095L17', 'HMS2235I24', 'HMS3372M18', 'HMS3712L17', 'HMS3885N06', 'Pharmakon1600-01501008', '4-biphenyl-4-yl-4-oxobutyric acid', 'BCP12106', 'HY-B1138', '.beta.,p-Phenylbenzoylpropionic acid', 'Tox21_110638', 'BDBM50240374', 'CCG-38988', 'NSC757812', 's4526', '4-biphenyl-4-yl-4-oxo-butyric acid', 'AKOS000200430', 'Tox21_110638_1', 'CS-4743', 'DB08981', 'NSC 757812', 'SS-4225', ""3-(4'-biphenylcarbonyl) propanoic acid"", 'IDI1_000025', '3-(4-biphenylylcarbonyl)-propionic acid', 'NCGC00016834-02', 'NCGC00016834-03', 'NCGC00016834-04', 'NCGC00016834-07', 'NCGC00094886-01', 'NCGC00094886-02', 'NCGC00094886-03', 'AC-14459', 'SBI-0051631.P002', 'AB00052195', 'BB 0221124', 'FT-0626394', ""gamma-oxo(1,1''-biphenyl)-4-butanoic acid"", ""gamma-Oxo-(1,1'-biphenyl)-4-butanoic acid"", 'NS00008115', "".gamma.-Oxo(1,1'-biphenyl)-4-butanoic acid"", 'Diphenyl-4-.gamma.-oxo-.gamma.-butyric acid', 'EN300-14196', ""4-([1,1'-biphenyl]-4-yl)-4-oxobutanoicacid"", ""4-[1,1''-biphenyl-4-yl]-4-oxobutanoic acid"", 'D01344', ""4-[1,1'-Biphenyl]-4-yl-4-oxobutanoic acid #"", 'AB00052195-13', 'AB00052195_14', 'Q2304195', 'SR-01000721906-2', 'SR-01000721906-4', 'SR-01000721906-5', 'BRD-K12513978-001-05-0', 'BRD-K12513978-001-16-7', 'Z99599540', 'Fenbufen, European Pharmacopoeia (EP) Reference Standard', 'STK202178', '3-(4-biphenylylcarbonyl) propionic acid', 'fenbufen', 'Fenbufen', '36330-85-5']"	254.094294	2.9663700000000013	missing	mcebio	pluskal_mce_1D1_I24_id
YIICVSCAKJMMDJ-JTQLQIEISA-N	YIICVSCAKJMMDJ	OC1CCN2Cc3ccccc3N=C12	O[C@H]1CCN2Cc3ccccc3N=C12	Vasicine	['Vasicine', '6159-55-3', 'Peganine', '(-)-Peganine', '(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol', '6C2ZBI733P', 'CHEMBL2163791', 'Pyrrolo[2,1-b]quinazolin-3-ol, 1,2,3,9-tetrahydro-, (3S)-', '(R)-1,2,3,9-Tetrahydropyrrolo(2,1-b)quinazolin-3-ol', 'Vasicin', 'Vasicin [German]', '(-)-Vasicine', 'Peganin', 'l-Peganine', 'l-Vasacine', '(-)-Linarine', 'EINECS 228-180-8', 'Pyrrolo(2,1-b)quinazolin-3-ol, 1,2,3,9-tetrahydro-', 'UNII-6C2ZBI733P', 'PYRROLO(2,1-B)QUINAZOLIN-3-OL, 1,2,3,9-TETRAHYDRO-, (3S)-', 'L-VASICINE', 'VASICINE [MI]', 'Vasicine, analytical standard', 'SCHEMBL2610722', 'DTXSID601024261', 'HY-N1103', 'BDBM50396012', 's5850', 'AKOS032948347', '4-Amino-3-chlorobenzenesulfonylfluoride', 'FS-8877', 'AC-35070', 'CS-0016391', 'Q27264469', '(3S)-1H,2H,3H,9H-PYRROLO[2,1-B]QUINAZOLIN-3-OL', '(?)-Vasicine', '7174-27-8', 'Vasicine (hydrochloride)', 'Vasicine hydrochloride', 'Linarine hydrochloride', 'Peganine hydrochloride', 'K57XIG5Y4Y', '(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol;hydrochloride', 'Peganine HCl', '(S)-1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol hydrochloride', 'Vasicine HCl', 'UNII-K57XIG5Y4Y', 'HY-N1103A', 'DTXSID00992370', '(-)-PEGANINE HYDROCHLORIDE', '(-)-VASICINE HYDROCHLORIDE', 'VASICINE HYDROCHLORIDE [MI]', 'Pyrrolo(2,1-b)quinazolin-3-ol, 1,2,3,9-tetrahydro-, monohydrochloride, (R)-', 'MS-23266', 'CS-0112454', 'F82541', 'Q27281977', '1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol--hydrogen chloride (1/1)', 'PYRROLO(2,1-B)QUINAZOLIN-3-OL, 1,2,3,9-TETRAHYDRO-, MONOHYDROCHLORIDE, (3S)-', 'Peganine (hydrochloride)', 'Vasicine', 'Vasicine (hydrochloride)', '7174-27-8']	188.094963	0.8614800000000001	positive	mcebio	pluskal_mce_1D1_I24_id
JAYVHSBYKLLDJC-DSNJPTTOSA-N	JAYVHSBYKLLDJC	OCC1OC(Oc2c(C=Cc3ccc(O)cc3)cc(O)cc2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2c(/C=C/c3ccc(O)cc3)cc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O	82373-94-2	"['82373-94-2', ""2,3,5,4'-Tetrahydroxystilbene 2-O-glucoside"", '55327-45-2', '2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside', ""2,3,5,4'-Tetrahydroxystilbene-2-O-b-D-glucopyranoside"", '54QRI6OKJ5', 'EH-201', ""2,3,4',5-Tetrahydroxystilbene 2-o-D-glucoside"", 'UNII-54QRI6OKJ5', ""2,3,5,4'-Tetrahydroxystilbene-2-O-beta-D-glucoside"", 'CHEMBL460860', '(2S,3R,4S,5S,6R)-2-(2,4-dihydroxy-6-((E)-4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', ""(E)-2,3,5,4'-Tetrahydroxy stilbene-2-O-glucoside"", '(2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', ""2,3,4',5-Tetrahydroxystilbene 2-O-Glucoside"", ""2,3,5,4'-tetrahydroxystilbene 2-O-beta-D-glucoside"", '2,4-Dihydroxy-6-((1E)-2-(4-hydroxyphenyl)ethenyl)phenyl beta-D-glucopyranoside', 'beta-D-Glucopyranoside, 2,4-dihydroxy-6-((1E)-2-(4-hydroxyphenyl)ethenyl)phenyl', 'beta-D-Glucopyranoside, 2,4-dihydroxy-6-(2-(4-hydroxyphenyl)ethenyl)phenyl, (E)-', ""2,3,5,4'-tetrahydroxystilbene-2-o-beta-d-glucopyranoside"", '(2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', ""2,3,5,4'-TETRAHYDROXYSTILBENE-2-O-BETA-D-GLUCOSIDE (USP-RS)"", ""2,3,5,4'-TETRAHYDROXYSTILBENE-2-O-BETA-D-GLUCOSIDE [USP-RS]"", 'tetrahydroxyldiphenylethylene-2-o-glucoside', 'tetrahydroxystilbene glucoside', 'SCHEMBL2688101', ""2,3,5,4'-Tetrahydroxyl diphenylethylene-2-O-glucoside"", 'SCHEMBL17507729', 'CHEBI:140850', 'DTXSID801242061', 'BDBM50020713', 'MFCD00238694', 's3906', 'AKOS030530177', 'AKOS040758637', 'beta-D-Glucopyranoside, 2,4-dihydroxy-6-(2-(4-hydroxyphenyl)ethenyl)phenyl', 'CCG-268716', 'tetrahydroxyl diphenylethylene-2-o-gluco', 'NCGC00482790-01', 'Tetrahydroxystilbene-2-O-??-D-glucoside', 'AC-33974', 'AS-76404', 'Tetrahydroxystilbene-2-O-beta-D-glucoside', 'TS-09048', 'T3513', ""2,3,5,4'-Tetrahydroxystilbene 2-O-glucosid"", 'F16062', ""2,3,5,4'-Tetrahydroxy stilbene-2---D-glucoside"", ""2,3,5,4'-Tetrahydroxystilbene 2-O--D-glucoside"", 'A864422', ""2,3,5,4'-Tetrahydroxystilbene 2-O-b-D-glucoside"", ""2,3,5,4'-Tetrahydroxystilbene 2-O-fA-D-Glucoside"", ""2,3,5,4'-tetrahydroxystilbene-2-O-?-D-glucoside"", ""2,3,5,4'-Tetrahydroxystilbene-2-O-ss-D-glucoside"", ""2,3,5,4'-Tetrahydroxytoluylene-2-beta-D-glucoside"", 'Q-100633', 'W-203871', '2,3,5,4-tetrahydroxyl-diphenylethylene-2-o-glucoside', ""(E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside"", ""2,3,5,4'-Tetrahydroxytoluylene-2-beta-D-glucopyranoside"", '2,3,5,4-Tetrahydroxy stilbene-2-Omicron-beta-D-glucoside', ""trans-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside"", ""2,3,5,4'-Tetrahydroxyl-diphenylethylene-2-O-beta-D-glucoside"", ""2,3,5,4'-TETRAHYDROXYSTILBENE-2-O-.BETA.-D-GLUCOSIDE"", '.BETA.-D-GLUCOPYRANOSIDE, 2,4-DIHYDROXY-6-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)PHENYL', '.BETA.-D-GLUCOPYRANOSIDE, 2,4-DIHYDROXY-6-(2-(4-HYDROXYPHENYL)ETHENYL)PHENYL, (E)-', '2,4-DIHYDROXY-6-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)PHENYL .BETA.-D-GLUCOPYRANOSIDE', '2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside', 'B-D-GLUCOPYRANOSIDE,2,4-DIHYDROXY-6-[2-(4-HYDROXYPHENYL)ETHENYL]PHENYL', ""2,3,5,4'-Tetrahydroxystilbene 2-O-AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark-D-glucoside"", ""2,3,5,4\\'-Tetrahydroxystilbene 2-O-glucoside"", ""2-(beta-D-Glucopyranosyloxy)stilbene-3,4',5-triol"", '2, 3, 5, 4-Tetrahydroxystilbene-2-O-beta-D-glucoside', ""(E)-2-(beta-D-Glucopyranosyloxy)-3,4',5-trihydroxystilbene"", ""2,3,5,4'-Tetrahydroxystilbene 2-O-β-D-glucoside"", '82373-94-2', ""2,3,5,4'-Tetrahydroxystilbene 2-O-β-D-glucoside"", '82373-94-2']"	406.126382	-1.8065600000000004	negative	mcebio	pluskal_mce_1D1_I24_id
YVCVYCSAAZQOJI-JHQYFNNDSA-N	YVCVYCSAAZQOJI	COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	4'-Demethylepipodophyllotoxin	"[""4'-Demethylepipodophyllotoxin"", '6559-91-7', ""4'-DMEP"", '4-Demethylepipodophyllotoxin', ""(-)-4'-Demethylepipodophyllotoxin"", 'DMEP', ""4'-O-demethylepipodophyllotoxin"", 'X0S6I23X6L', 'DTXSID7048742', 'CHEBI:74422', '(10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one', ""(5R,5aR,8aR,9S)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one"", ""(5R-(5alpha,5abeta,8aalpha,9beta))-5,8,8a,9-Tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one"", '(5s,5ar,8ar,9r)-9-(3,5-Dimethoxy-4-Oxidanyl-Phenyl)-5-Oxidanyl-5a,6,8a,9-Tetrahydro-5h-[2]benzofuro[6,5-F][1,3]benzodioxol-8-One', ""Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-"", 'BRN 1358259', 'UNII-X0S6I23X6L', ""4'-Demethyl-epipodophyllotoxin"", 'etoposide aglycone', 'NCGC00161927-01', ""4'-O-demethylepipodophyllotoxin;4'-DMEP"", ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-9-HYDROXY-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, (5R,5AR,8AR,9S)-"", ""Demethylpodophyllotoxin, 4'-"", 'CHEMBL31929', ""epi-4'-demethylpodophyllotoxin"", 'SCHEMBL9885196', 'DTXCID0028668', ""4'-demethyl-9-epipodophyllotoxin"", ""Epipodophyllotoxin, 4'-demethyl-"", 'YVCVYCSAAZQOJI-JHQYFNNDSA-N', ""4'-O-demethyl-4-epipodophyllotoxin"", 'EX-A1205', ""(-)-4'-demethyl-epipodophyllotoxin"", 'Tox21_113196', 's2254', 'AKOS015896348', 'AC-7468', 'CCG-208563', 'CS-1426', 'AS-18736', ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha,9-beta))-"", 'HY-17435', 'CAS-6559-91-7', 'D5653', 'NS00035898', 'C21185', 'A935071', 'SR-05000002194', 'Q-100747', 'SR-05000002194-2', 'Q27144659', '(10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one', ""(5R,5aR,8aR,9S)-5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one"", ""(5R,5aR,8aR,9S)-9-Hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-on"", '(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one', ""4'-Demethylepipodophyllotoxin; Teniposide Related Compound A; Etoposide Impurity E; Podophyllotoxin Impurity B"", '89O', '(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one', 'MFCD00189421', ""4'-Demethyl epi-Podophyllotoxin (DMEP)"", ""(5R,5aR,8aR,9S)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one"", ""4'-O-demethylepipodophyllotoxin; 4'-DMEP"", ""4'-Demethylepipodophyllotoxin"", ""4'-Demethylepipodophyllotoxin"", '6559-91-7']"	400.115818	-0.3699799999999999	both	mcebio	pluskal_mce_1D1_J1_id
BBTFKAOFCSOZMB-UHFFFAOYSA-N	BBTFKAOFCSOZMB	CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1	CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1	Lotamilast	['Lotamilast', '947620-48-6', 'E6005', 'E-6005', 'RVT-501', 'Methyl 4-((3-(6,7-dimethoxy-2-(methylamino)quinazolin-4-yl)phenyl)carbamoyl)benzoate', 'Lotamilast [USAN]', 'Methyl 4-({3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl}carbamoyl)benzoate', 'TO043KKB9C', 'C26H24N4O5', '(Methyl 4-(((3-(6,7-dimethoxy-2-(methylamino)quinazolin-4-yl)phenyl(amino)carbonyl)benzoate', 'methyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate', 'Benzoic acid, 4-(((3-(6,7-dimethoxy-2-(methylamino)-4-quinazolinyl)phenyl)amino)carbonyl)-, methyl ester', 'UNII-TO043KKB9C', 'LOTAMILAST [INN]', 'Lotamilast (USAN/INN)', 'LOTAMILAST [WHO-DD]', 'SCHEMBL369445', 'CHEMBL3989967', 'RVT 501', 'BCP25249', 'EX-A1382', 'XMB62048', 'BDBM50559709', 'MFCD28502071', 'AKOS027337123', 'CS-7517', 'DB12776', 'SB16962', 'AC-35466', 'AS-52366', 'HY-12740', 'NS00073362', 'D11305', 'P14967', 'A901684', 'Q27290049', 'RVT-501; E6005', 'Lotamilast', 'Lotamilast', '947620-48-6']	472.17467	1.7906999999999995	both	mcebio	pluskal_mce_1D1_J1_id
YISGMOZSGOGYOU-NTUHNPAUSA-N	YISGMOZSGOGYOU	Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1cnccc1	Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cnccc1	Optovin	['Optovin', '348575-88-2', 'Oprovin', '5-[[2,5-Dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene]-2-thioxo-4-thiazolidinone', 'SCHEMBL14305788', '5-((2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl)methylene)-2-thioxothiazolidin-4-one', 'CHEBI:137470', 'HMS3886J04', '5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one', 'YNA57588', 'CCG-14653', 'MFCD02219276', 'AKOS000337708', 'BIM-0018214.P001', 'S8073', 'SW219786-1', 'AB00104090-01', 'SR-01000230413', 'SR-01000230413-1', 'O-140', '(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.', 'Optovin', 'Optovin', '348575-88-2']	315.050004	2.623800000000001	missing	mcebio	pluskal_mce_1D1_J1_id
GUCUORSUHTZMBW-YBFXNURJSA-N	GUCUORSUHTZMBW	N#CC(=Cc1cccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1	N#C/C(=C\c1cccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1	AMZ30	['AMZ30', '1313613-09-0', 'ML136', '(E)-2-(4-fluorophenyl)sulfonyl-3-[1-(3-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile', 'CHEMBL1550905', 'MLS002699139', 'C19H12FN3O6S2', 'SCHEMBL16194668', 'SCHEMBL16194670', 'CHEBI:92006', 'BDBM50400986', 'AKOS030260392', 'CS-4217', '(E)-2-(4-fluorophenylsulfonyl)-3-(1-(3-nitrophenylsulfonyl)-1H-pyrrol-2-yl)acrylonitrile', 'BS-15178', 'HY-12833', 'SMR001563244', 'D83659', 'SR-02000000252', 'SR-02000000252-1', '(E)-2-((4-Fluorophenyl)sulfonyl)-3-(1-((3-nitrophenyl)sulfonyl)-1H-pyrrol-2-yl)acrylonitrile', 'AMZ-30', 'AMZ30', 'AMZ30', '1313613-09-0']	461.015155	2.4594400000000007	negative	mcebio	pluskal_mce_1D1_J1_id
DUUQLWDHNYFUPP-UHFFFAOYSA-N	DUUQLWDHNYFUPP	Cc1ccccc1CSc1nnc(-c2ccccn2)cc1	Cc1ccccc1CSc1nnc(-c2ccccn2)cc1	894002-50-7	['894002-50-7', 'LDN-212320', 'LDN 212320', '3-[(2-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine', 'LDN-0212320 Maleate', 'LDN-0212320', '3-((2-methylbenzyl)thio)-6-(pyridin-2-yl)pyridazine', 'CHEMBL1834164', '3-[[(2-Methylphenyl)methyl]thio]-6-(2-pyridinyl)-pyridazine', 'LDN/OSU-0212320', 'ldn212320', 'F2005-0208', 'SCHEMBL14685055', 'BDBM50595738', 'AKOS024458486', 'CS-3927', 'OSU-0212320', 'AS-16553', 'HY-12741', 'E98750', 'A900072', 'SR-01000909725', '3-(2-methylbenzylthio)-6-(pyridin-2-yl)pyridazine', 'SR-01000909725-1', 'LDN/OSU-0212320;LDN-0212320;OSU-0212320', '3-{[(2-methylphenyl)methyl]sulfanyl}-6-(pyridin-2-yl)pyridazine', '3-[[(2-Methylphenyl)methyl]thio]-6-(2-pyridinyl)pyridazine;LDN-212320', 'LDN-0212320; OSU-0212320', '894002-50-7', 'LDN-212320', '894002-50-7']	293.098668	3.541870000000002	positive	mcebio	pluskal_mce_1D1_J1_id
MCUJKPPARUPFJM-UWCCDQBKSA-N	MCUJKPPARUPFJM	NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1	N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1	AZD1208	"['AZD1208', '1204144-28-4', 'AZD-1208', ""(R,Z)-5-((2-(3-aminopiperidin-1-yl)-[1,1'-biphenyl]-3-yl)methylene)thiazolidine-2,4-dione"", 'S98NFM1378', 'UNII-S98NFM1378', '(5Z)-5-({2-[(3R)-3-Aminopiperidin-1-yl]-3-phenylphenyl}methylidene)-1,3-thiazolidine-2,4-dione', '(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-phenylphenyl]methylidene]-1,3-thiazolidine-2,4-dione', 'CHEMBL2048872', '5-[[2-[(3R)-3-Aminopiperidin-1-yl]biphenyl-3-yl]methylidene]-1,3-thiazolidine-2,4-dione', 'AZD 1208', 'SCHEMBL1580644', 'AZD 1208 [WHO-DD]', 'DTXSID801026025', 'AZD1208?', 'EX-A1804', 'BDBM50387298', 'MFCD25976757', 'NSC776066', 'NSC799343', 's7104', 'AKOS025404917', 'AZ-1208', 'CCG-268400', 'CS-1668', 'NSC-776066', 'NSC-799343', 'AC-33162', 'AS-35166', 'HY-15604', 'SW219766-1', 'Q27074698', '(R,Z)-5-((2-(3-Aminopiperidin-1-yl)biphenyl-3-yl)methylene)thiazolidine-2,4-dione', 'A13203', 'AZD1208', 'AZD1208', '1204144-28-4']"	379.135448	2.7896600000000014	both	mcebio	pluskal_mce_1D1_J1_id
LXFOLMYKSYSZQS-XKHGBIBOSA-N	LXFOLMYKSYSZQS	CC(C)N(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3c(cc(C(C)(C)C)cc3)[nH]2)C1	CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3c(cc(C(C)(C)C)cc3)[nH]2)C1	pinometostat	"['pinometostat', '1380288-87-8', 'EPZ-5676', 'EPZ5676', 'Pinometostat, trans-', 'Pinometostat [INN]', 'Pinometostat anhydrous', 'Pinometostat(EPZ5676)', '(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol', 'Pinometostat (EPZ5676)', '8V9YR09EF3', '1380288-88-9', 'CHEMBL3087499', 'CHEMBL3414626', 'F66X4M38G5', 'EPZ-005676', '(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-((((lr,3S)-3-(2-(5-(tert-butyl)-lH-benzo[d]imidazol2yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol', ""5'-[{cis-3-[2-(5-Tert-Butyl-1h-Benzimidazol-2-Yl)ethyl]cyclobutyl}(Propan-2-Yl)amino]-5'-Deoxyadenosine"", '(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(((cis-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol', 'UNII-8V9YR09EF3', 'UNII-F66X4M38G5', 'trans-pinometostat', 'PINOMETOSTAT [WHO-DD]', 'GTPL7019', 'SCHEMBL9106942', 'SCHEMBL9106946', 'CHEMBL4079133', 'SCHEMBL10248515', 'SCHEMBL16129027', 'SCHEMBL17433346', 'SCHEMBL17767408', 'DTXSID20720950', 'EX-A316', 'CHEBI:124919', 'BDBM244791', 'BCP14198', 'EPZ 5676', 'BDBM50075098', 'BDBM50443022', 'EPZ-5676;EPZ5676;Pinometostat', 'MFCD24849416', 'NSC778365', 'NSC795144', 's7062', 'AKOS030238958', 'CCG-270061', 'CS-1419', 'DB12920', 'NSC-778365', 'NSC-795144', 'NCGC00351597-01', 'NCGC00351597-02', 'NCGC00351597-09', 'NCGC00351597-10', 'NCGC00351597-14', 'NCGC00351597-16', '9-[5-Deoxy-5-[[cis-3-[2-[6-(1,1-dimethylethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl](1-methylethyl)amino]-beta-D-ribofuranosyl]-9H-purin-6-amine', '9H-Purin-6-amine, 9-(5-deoxy-5-((cis-3-(2-(6-(1,1-dimethylethyl)-1H-benzimidazol-2-yl)ethyl)cyclobutyl)(1-methylethyl)amino)-beta-D-ribofuranosyl)-', '9H-Purin-6-amine, 9-(5-deoxy-5-((trans-3-(2-(6-(1,1-dimethylethyl)-1H-benzimidazol-2-yl)ethyl)cyclobutyl)(1-methylethyl)amino)-beta-D-ribofuranosyl)-', 'AC-32709', 'HY-15593', 'US9446064, A3', 'NS00073476', 'SW220122-1', 'J-690152', 'BRD-K26531771-001-02-2', 'Q27088395', 'Q27215234', 'Q27277695', 'Z3041519928', 'rel-N1-[(1R,2S)-2-Phenylcyclopropyl]-1,4-cyclohexanediamine hydrochloride (1:2)', '(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4', '(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(((3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol', '9H-PURIN-6-AMINE, 9-(5-DEOXY-5-((CIS-3-(2-(6-(1,1-DIMETHYLETHYL)-1H-BENZIMIDAZOL-2-YL)ETHYL)CYCLOBUTYL)(1-METHYLETHYL)AMINO)-.BETA.-D-RIBOFURANOSYL)-', '9H-PURIN-6-AMINE, 9-(5-DEOXY-5-((TRANS-3-(2-(6-(1,1-DIMETHYLETHYL)-1H-BENZIMIDAZOL-2-YL)ETHYL)CYCLOBUTYL)(1-METHYLETHYL)AMINO)-.BETA.-D-RIBOFURANOSYL)-', 'J3.532.234E', 'pinometostat', 'Pinometostat', '1380288-87-8']"	562.337987	1.9764300000000008	both	mcebio	pluskal_mce_1D1_J1_id
GZTFUVZVLYUPRG-IZZDOVSWSA-N	GZTFUVZVLYUPRG	CC(C)(C)c1ccc(C=CC(=O)Nc2cc3c(cc2)OCCO3)cc1	CC(C)(C)c1ccc(/C=C/C(=O)Nc2cc3c(cc2)OCCO3)cc1	545395-94-6	['545395-94-6', 'AMG 9810', 'AMG9810', 'AMG-9810', '(2E)-N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[4-(1,1-dimethylethyl)phenyl]-2-propenamide', '182HIJ2D7F', 'CHEMBL195789', 'C21H23NO3', 'MFCD00955103', '(E)-3-(4-(tert-butyl)phenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide', '2E-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1,1-dimethylethyl)phenyl]-2-Propenamide', '3-(4-t-butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide', '(e)-3-(4-tert-butylphenyl)-n-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide', 'UNII-182HIJ2D7F', 'trans-cinnamide', '(2E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide', 'GTPL6347', 'SCHEMBL3091928', 'SCHEMBL3091940', 'BDBM20510', 'CHEBI:92757', 'HMS3263D18', 'HMS3413E18', 'HMS3677E18', 'BCP20822', 'EX-A2527', 'Tox21_501218', 'HB1188', 's6934', 'AKOS003866345', 'CCG-222522', 'CS-6481', 'JS-1448', 'LP01218', 'SDCCGSBI-0089987.P002', 'NCGC00092369-01', 'NCGC00092369-02', 'NCGC00092369-06', 'NCGC00261903-01', 'AC-36115', 'AMG 9810, >=98% (HPLC), powder', 'HY-101736', 'BRD-K43068349-001-01-9', 'Q27074443', '3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide', '(2E)-N-(2H,3H-BENZO(3,4-E)-1,4-DIOXAN-6-YL)-3-(4-(TERT-BUTYL)PHENYL)PROP-2-ENAMIDE', '2-PROPENAMIDE, N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-(4-(1,1-DIMETHYLETHYL)PHENYL)-, (2E)-', '3-[4-(TERT-BUTYL)PHENYL]-N-(2 pound not3-DIHYDRO-1 pound not4-BENZODIOXIN-6-YL)ACRYLAMIDE', 'STL353926', '(2E)-N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[4-(1,1-dimethylethyl) phenyl]-2-propenamide', '545395-94-6', 'AMG9810', '545395-94-6']	337.167794	2.992350000000002	positive	mcebio	pluskal_mce_1D1_J1_id
PRJHEJGMSOBHTO-UHFFFAOYSA-N	PRJHEJGMSOBHTO	Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(OC(F)(F)F)ccc1)n2Cc1ccc(Cl)cc1	Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(OC(F)(F)F)ccc1)n2Cc1ccc(Cl)cc1	Pico145	['Pico145', '1628287-16-0', '7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione', 'CHEMBL4466522', 'HC-608', '7-(4-Chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione', '7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione', 'SCHEMBL16027694', 'GTPL10291', 'PRJHEJGMSOBHTO-UHFFFAOYSA-N', 'EX-A4630', 'BDBM50519465', 'NSC800380', 'AKOS040742417', 'NSC-800380', 'compound 31 [PMID: 28325835]', 'MS-29722', 'HY-101507', 'CS-0021610', 'C31', 'PJQ', 'Pico145', 'Pico145', '1628287-16-0']	524.107432	3.6011200000000025	both	mcebio	pluskal_mce_1D1_J1_id
VCDLWFYODNTQOT-JDPCYWKWSA-N	VCDLWFYODNTQOT	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC	2566-90-7	['2566-90-7', 'Docosahexaenoic acid methyl ester', 'methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate', '(4Z,7Z,10Z,13Z,16Z,19Z)-Methyl docosa-4,7,10,13,16,19-hexaenoate', 'cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester', 'Methyl 4,7,10,13,16,19-docosahexaenoate', 'all cis-DHA methyl ester', 'Cervonic Acid methyl ester', 'SCHEMBL12696483', 'CHEBI:167725', 'VCDLWFYODNTQOT-JDPCYWKWSA-N', 'all-cis-4,7,10,13,16,19-Docosahexaenoic acid-methyl ester', 'DTXSID401016115', 'AKOS027320430', 'AS-71828', 'HY-101541', 'CS-0021683', 'NS00096488', 'E79098', 'methyl (z,z,z,z,z,z)-4,7,10,13,16,19-docosahexaenoate', 'cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester, >=98%', '(4Z,7Z,10Z,13Z,16Z,19Z)-Methyldocosa-4,7,10,13,16,19-hexaenoate', 'C23H34O2 (cis-docosa-4,7,10,13,16,19-hexaenoic acid methyl ester)', 'all-cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester, analytical standard', 'all-cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester, 10 mg/mL in heptane, analytical standard', 'Docosahexaenoic acid methyl', 'Methyl docosahexaenoate; all cis-DHA methyl ester', '2566-90-7', 'Docosahexaenoic Acid methyl ester', '2566-90-7']	342.25588	6.637300000000007	missing	mcebio	pluskal_mce_1D1_J1_id
WVZSEUPGUDIELE-HTAPYJJXSA-N	WVZSEUPGUDIELE	CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1	C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1	Ro 25-6981	['Ro 25-6981', '169274-78-6', 'Ro-25-6981', '4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol', 'ro25-6981', 'CHEMBL305195', '(AR,BS)-ALPHA-(4-HYDROXYPHENYL)-BETA-METHYL-4-(PHENYLMETHYL)-1-PIPERIDINEPROPANOL MALEATE', '4-((1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl)phenol', 'QEM', 'Tocris-1594', 'Lopac0_001082', 'SCHEMBL6159263', 'CHEBI:92897', 'HMS3268G13', '169197-01-7', 'EX-A1825', 'BDBM50080029', 'PDSP2_000361', 'AKOS037647627', 'CCG-205159', 'CS-2011', 'SDCCGSBI-0051052.P002', 'NCGC00025226-01', 'NCGC00025226-02', 'NCGC00025226-03', 'NCGC00025226-08', 'AS-74307', 'HY-13993', 'A926996', 'BRD-K51541829-001-01-3', 'Q27164645', '(alphar,betas)-alpha-(4-hydroxyphenyl)-beta-methyl-4-(phenylmethyl)-1-piperidinepropanol', '1-Piperidinepropanol, -(4-hydroxyphenyl)--methyl-4-(phenylmethyl)-, (R*,S*)-', '4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol', '4-[(1R,2S)-3-(4-Benzyl-piperidin-1-yl)-1-hydroxy-2-methyl-propyl]-phenol', '4-[(R)-3-(4-Benzyl-piperidin-1-yl)-1-(S)-hydroxy-2-methyl-propyl]-phenol', 'A13144', '1312991-76-6', 'Ro 25-6981 (Maleate)', 'Ro 25-6981 maleate', '4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;(Z)-but-2-enedioic acid', '(alphaR,betaS)-alpha-(4-Hydroxyphenyl)-beta-methyl-4-(phenylmethyl)-1-piperidinepropanol maleate', 'C22H29NO2.C4H4O4', 'SCHEMBL16669133', 'CHEBI:180901', 'HMS3412L17', 'HMS3676L17', 'EX-A3573', 'HB0554', 'HY-13993A', 'AKOS017343719', 'CS-2012', '4-((1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl)phenol maleate', 'AC-36194', 'MS-28307', 'R-180', 'Ro 25-6981 maleate salt, >=98% (HPLC)', 'A906232', '(?R,?S)-?-(4-Hydroxyphenyl)-?-methyl-4-(phenylmethyl)-1-piperidinepropanol maleate', '4-[(1R,2S)-3-(4-Benzyl-piperidin-1-yl)-1-hydroxy-2-methyl-propyl]-phenol maleate', '(alphaR,betaS)-alpha-(4-Hydroxyphenyl)-beta-methyl-4- (phenylmethyl)-1-piperidinepropanol maleate', '4-[(1R,2S)-3-(4-Benzyl-1-piperidinyl)-1-hydroxy-2-methylpropyl]phenol (2Z)-2-butenedioate (1:1)', '4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol (2Z)-but-2-enedioate', '4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;(Z)-but-2-enedioic acid.', 'alphaR-(4-hydroxyphenyl)-betaS-methyl-4-(phenylmethyl)-1-piperidinepropanol, 2Z-butenedioate', 'Ro 25-6981', 'Ro 25-6981 (Maleate)', '1312991-76-6']	339.219829	3.4445700000000024	positive	mcebio	pluskal_mce_1D1_J2_id
XFJIYNUISLDNLP-UHFFFAOYSA-N	XFJIYNUISLDNLP	CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1	CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1	CP-409092	['CP-409092', '194098-25-4', '1H-Indole-3-carboxamide, 4,5,6,7-tetrahydro-N-(4-((methylamino)methyl)phenyl)-4-oxo-', '420WLS764W', 'UNII-420WLS764W', 'DTXSID2047276', 'N-[4-(methylaminomethyl)phenyl]-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide', 'SCHEMBL5734297', 'CHEMBL3184449', 'DTXCID0027276', 'EX-A3122', 'Tox21_300440', 'AKOS040732861', 'CS-6738', 'NCGC00248042-01', 'NCGC00254445-01', 'HY-101639', 'CAS-194098-25-4', 'Q27258477', '4-oxo-4,5,6,7-tetrahydro-1h-indole-3-carboxylic acid (4-methylaminomethyl-phenyl)-amide', '4-oxo-4,5,6,7-tetrahydro-1h-indole-3-carboxylic acid (4-methylaminomethylphenyl)amide', '225240-86-8', 'CP-409092 (hydrochloride)', 'CP-409092 hydrochloride', 'HY-101639A', 'MS-25036', 'CS-0102490', 'N-[4-(methylaminomethyl)phenyl]-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide;hydrochloride', 'N-(4-((Methylamino)methyl)phenyl)-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide hydrochloride', 'N-(4-((Methylamino)methyl)phenyl)-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamidehydrochloride', 'CP-409092', 'CP-409092 (hydrochloride)', '225240-86-8']	297.147727	1.9059500000000005	negative	mcebio	pluskal_mce_1D1_J2_id
CDOOFZZILLRUQH-GDLZYMKVSA-N	CDOOFZZILLRUQH	Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1	Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1	GDC-0834	['GDC-0834', '1133432-49-1', 'GDC0834', 'UNII-FM7JG3L4SR', 'FM7JG3L4SR', 'N-[3-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide', 'CHEMBL2057915', 'Benzo(b)thiophene-2-carboxamide, N-(3-(6-((4-((2R)-1,4-dimethyl-3-oxo-2-piperazinyl)phenyl)amino)-4,5-dihydro-4-methyl-5-oxo-2-pyrazinyl)-2-methylphenyl)-4,5,6,7-tetrahydro-', '(R)-N-(3-(6-((4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl)amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide', 'CDOOFZZILLRUQH-GDLZYMKVSA-N', '2VL', 'N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide', 'GTPL9263', 'SCHEMBL1205333', 'DTXSID001025916', 'GDC 0834', 'BDBM50388183', 'AKOS030526267', 'CS-3123', 'HY-15427', 'MS-30587', 'F85030', '}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide', 'Q27077780', '(r)-N-(3-(6-(4-(1,4-dimethyl-3-oxopiperazin-2-yl) phenylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide', 'N-(3-(6-(4-((2R)-1,4-Dimethyl-3-oxopiperazin-2-yl)phenylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide', 'N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl', 'N-{3-[6-({4-[(2r)-1,4-Dimethyl-3-Oxopiperazin-2-Yl]phenyl}amino)-4-Methyl-5-Oxo-4,5-Dihydropyrazin-2-Yl]-2-Methylphenyl}-4,5,6,7-Tetrahydro-1-Benzothiophene-2-Carboxamide', 'GDC 0834;GDC0834', 'GDC-0834', 'GDC-0834', '1133432-49-1']	596.25696	4.241310000000003	both	mcebio	pluskal_mce_1D1_J2_id
IWYJYHUNXVAVAA-OAHLLOKOSA-N	IWYJYHUNXVAVAA	Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O	TRELAGLIPTIN	['TRELAGLIPTIN', '865759-25-7', 'SYR-472', 'Trelagliptin [USAN]', 'Q836OWG55H', 'CHEMBL1650443', '865759-25-7 (free base)', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile', 'Trelagliptin (USAN)', 'Trelagliptin(SYR-472)', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile.', 'Trelagliptin [USAN:INN]', 'UNII-Q836OWG55H', 'Trelagliptin(syr472)', 'TRELAGLIPTIN [MI]', 'TRELAGLIPTIN [INN]', 'SCHEMBL175726', 'TRELAGLIPTIN [WHO-DD]', 'DTXSID00235678', 'EX-A470', 'CHEBI:134715', 'BDBM50335784', 'MFCD22572746', 'NSC802901', 's7513', 'AKOS026674097', 'CCG-268122', 'CS-1041', 'DB15323', 'NSC-802901', 'NCGC00378845-01', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile', 'AC-30279', 'AS-75009', 'HY-15408', 'NS00133765', 'D10178', 'A855303', 'Q27287099', '2-((6-((3R)-3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)- yl)methyl)-4-fluorobenzonitrile', '2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)-4-fluorobenzonitrile', '2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)-4-fluorobenzonitrile', '2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni', '2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile', '2-[6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl]-4-fluorobenzonitrile', '6RL', 'Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)- pyrimidinyl)methyl)-4-fluoro-', 'BENZONITRILE, 2-((6-((3R)-3-AMINO-1-PIPERIDINYL)-3,4-DIHYDRO-3-METHYL-2,4-DIOXO-1(2H)-PYRIMIDINYL)METHYL)-4-FLUORO-', '2-[[6-[(3~{r})-3-Azanylpiperidin-1-Yl]-3-Methyl-2,4-Bis(Oxidanylidene)pyrimidin-1-Yl]methyl]-4-Fluoranyl-Benzenecarbonitrile', 'TRELAGLIPTIN', 'Trelagliptin', '865759-25-7']	357.160103	1.84333	positive	mcebio	pluskal_mce_1D1_J2_id
UXOWGYHJODZGMF-QORCZRPOSA-N	UXOWGYHJODZGMF	COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1	COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1	Aliskiren	['Aliskiren', '173334-57-1', 'Rasilez', 'SPP100', 'SPP 100', 'Aliskiren(CGP 60536)', 'UNII-502FWN4Q32', 'CGP60536B', 'HSDB 7843', 'SPP-100', 'Aliskiren fumarate', 'CHEBI:601027', '502FWN4Q32', 'CGP-060536B', 'CHEMBL1639', '(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide', 'CGP 60536', 'DTXSID40891494', '(2S,4S,5S,7S)-5-AMINO-N-(2-CARBAMOYL-2-METHYLPROPYL)-4-HYDROXY-2-ISOPROPYL-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-8-METHYLNONANAMIDE', 'Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis-(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-', '5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide fumarate', 'Aliskiren [INN]', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide', 'Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-', 'NCGC00186464-01', 'aliskirene', 'aliskirenum', 'Aliskireno', 'CGP 60536;CGP60536B;SPP 100', 'Aliskiren [USAN:INN:BAN]', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonamide', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonamide', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methyl-2-(propan-2-yl)nonanamide', '(2S,4S,5S,7S)-5-amino-N-[2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide', 'Rasilez (TN)', 'Aliskiren-hemifumarate', 'ALISKIREN [MI]', 'Aliskiren (USAN/INN)', 'ALISKIREN [HSDB]', 'ALISKIREN [USAN]', 'ALISKIREN [VANDF]', 'ALISKIREN [WHO-DD]', 'ALISKIREN [EMA EPAR]', 'SCHEMBL455490', 'GTPL4812', 'BDBM17950', 'C09XA02', 'UXOWGYHJODZGMF-QORCZRPOSA-N', 'DTXCID401030595', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide', 'MFCD09839018', 's5767', 'AKOS015852572', 'AKOS015888741', 'CS-0443', 'DB09026', 'NCGC00186464-02', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide', '2(S),4(S),5(S),7(S)-N-(2-carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-(4-methoxy-3-(3-methoxypropoxy)phenyl)octanamid hemifumarate', 'AS-80517', 'HY-12176', 'SBI-0206888.P001', 'NS00007787', 'D03208', 'EN300-708809', 'AB01274865-01', 'AB01274865_02', 'AB01274865_03', 'Q414904', 'BRD-K30020243-051-01-7', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl)-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonamide', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxo-propyl)-4-hydroxy-2-isopropyl-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-nonanamide', '(2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide', '(2s,4s,5s,7s)-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-8-methylnonanamide', '1327153-71-8', '2(S),4(S),5(S),7(S)-N-(2-carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-', '5(S)-Amino-4(S)-hydroxy-2(S),7(S)-diisopropyl-8-[4-methoxy-3-(3-methoxypropyloxy)-phenyl]-octanoic acid N-(2-carbamoyl-2,2-dimethyl-ethyl)-amide', 'C41', '173334-58-2', '(2s,4s,5s,7s)-5-amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide', 'STL386835', 'CGP 60536; CGP60536B; SPP 100', 'Aliskiren', 'Aliskiren', '173334-57-1']	551.393436	2.313970000000004	both	mcebio	pluskal_mce_1D1_J2_id
CUDVHEFYRIWYQD-UHFFFAOYSA-N	CUDVHEFYRIWYQD	CNC(=O)c1c2ccc(Oc3c4cc(OC)c(OCC5(N)CC5)cc4ncc3)cc2ccc1	CNC(=O)c1c2ccc(Oc3c4cc(OC)c(OCC5(N)CC5)cc4ncc3)cc2ccc1	Lucitanib	['Lucitanib', '1058137-23-7', 'E-3810', 'E-3810 amine', 'Lucitanib(E3810)', 'E-3810 free base', 'AL-3810', 'PP449XA4BH', '6-((7-((1-aminocyclopropyl)methoxy)-6-methoxyquinolin-4-yl)oxy)-N-methyl-1-naphthamide', 'CHEBI:65209', '6-({7-[(1-Aminocyclopropyl)methoxy]-6-Methoxyquinolin-4-Yl}oxy)-N-Methylnaphthalene-1-Carboxamide', 'CO-3810', '6-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-N-methylnaphthalene-1-carboxamide', 'S-80881', '1-Naphthalenecarboxamide, 6-((7-((1-aminocyclopropyl)methoxy)-6-methoxy-4-quinolinyl)oxy)-n-methyl-', '6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide', 'CHEMBL2180605', 'Lucitanib [INN]', '6-((7-((1-Aminocyclopropyl)methoxy)-6-methoxyquinolin-4-yl)oxy)-n-methylnaphthalene-1-carboxamide', 'Lucitanib [USAN:INN]', 'UNII-PP449XA4BH', 'E-3810; Lucitanib', 'Lucitanib (USAN/INN)', 'LUCITANIB [USAN]', 'LUCITANIB [WHO-DD]', 'SCHEMBL381394', 'GTPL7649', 'CHEMBL2220486', 'DTXSID30147356', 'CUDVHEFYRIWYQD-UHFFFAOYSA-N', 'AMY24149', 'BCP05747', 'EX-A2052', 'BDBM50399539', 'NSC782762', 'NSC800786', 'AKOS030526232', 'BCP9000632', 'CS-0782', 'DB11845', 'NSC-782762', 'NSC-800786', 'SB16928', '6-(7-((1-aminocyclopropyl)methoxy)-6-methoxyquinolin-4-yloxy)-N-methyl-1-naphthamide', 'NCGC00378878-02', 'NCGC00378878-03', 'AC-35833', 'AS-82279', 'HY-15391', 'FT-0704073', 'NS00072983', 'D11762', 'E-3810E-3810', 'F84836', 'S80881', 'EN300-23251017', 'S 80881', 'Q27082198', '6-(7-((1-aminocyclopropyl)methoxy)-6-methoxy-quinolin-4-yloxy)-N-methyl-1-naphthamide', '3ZC', 'E 3810;E3810;Lucitanib', 'DA-33429', 'Lucitanib', 'Lucitanib', '1058137-23-7']	443.184506	1.6574100000000007	positive	mcebio	pluskal_mce_1D1_J2_id
YDRQCGICZKAGCQ-LMKMVOKYSA-N	YDRQCGICZKAGCQ	COc1ncc(C(Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)C(C)NC(=O)C2CC2)cc1	COc1ncc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C2CC2)cc1	AZD2906	['AZD2906', '1034148-15-6', 'CHEMBL3937635', 'AZD-2906', 'n-[(1r,2s)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide', 'N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(6-methoxypyridin-3-yl)propan-2-yl)cyclopropanecarboxamide', 'SN8JN2RU5L', 'SCHEMBL837596', 'GTPL11780', 'AZD 2906 [WHO-DD]', 'BDBM50203422', 'AKOS040741195', 'compound 4 [PMID: 29424542]', 'MS-28446', 'HY-113854', 'CS-0062957', 'B9Q', 'Cyclopropanecarboxamide, N-[(1R,2S)-2-[[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy]-2-(6-methoxy-3-pyridinyl)-1-methylethyl]-, rel-', 'rel-N-[(1R,2S)-2-[[1-(4-Fluorophenyl)-1H-indazol-5-yl]oxy]-2-(6-methoxy-3-pyridinyl)-1-methylethyl]cyclopropanecarboxamide', 'AZD2906', 'AZD2906', '1034148-15-6']	460.191069	3.005040000000001	both	mcebio	pluskal_mce_1D1_J2_id
NPUXORBZRBIOMQ-RUZDIDTESA-N	NPUXORBZRBIOMQ	Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCCC3CO)cc2)c1	Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1	PF-543	['PF-543', '1415562-82-1', 'PF 543', 'Sphingosine Kinase 1 Inhibitor II', 'PF543', 'CHEMBL3134157', '[(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol', '{(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL', 'GTPL6623', 'SCHEMBL17786131', 'DTXSID90735359', 'CHEBI:131144', 'BCP07072', 'EX-A7103', 'BDBM50041978', 'AKOS030526503', 'CCG-269412', 'CS-0869', 'compound 22a [PMID: 22397330]', 'NCGC00346972-04', '2-Pyrrolidinemethanol, 1-[[4-[[3-methyl-5-[(phenylsulfonyl)methyl]phenoxy]methyl]phenyl]methyl]-, (2R)-', 'AS-77597', 'HY-15425', 'S7177', 'SW218168-2', 'BRD-K79877282-001-01-9', 'Q27088335', '(2R)-1-[[4-[[3-Methyl-5-[(phenylsulfonyl)methyl]phenoxy]methyl]phenyl]methyl]-2-pyrrolidinemethanol', '(R)-(1-(4-((3-methyl-5-((phenylsulfonyl)methyl)phenoxy)methyl)benzyl)pyrrolidin-2-yl)methanol', '[(2R)-1-[(4-{3-[(benzenesulfonyl)methyl]-5-methylphenoxymethyl}phenyl)methyl]pyrrolidin-2-yl]methanol', '[(2R)-1-{[4-({3-[(Benzenesulfonyl)methyl]-5-methylphenoxy}methyl)phenyl]methyl}pyrrolidin-2-yl]methanol', '1415562-83-2', 'PF-543 (Citrate)', 'PF-543 Citrate', 'Sphingosine Kinase 1 Inhibitor II (Citrate)', 'PF 543 Citrate', 'CHEMBL4593278', 'DTXSID10856156', '[(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid', 'HY-15425A', 'CS-1072', 'MS-30999', 'Sphingosine Kinase 1 Inhibitor II Citrate', '(R)-(1-(4-((3-methyl-5-(phenylsulfonylmethyl)phenoxy)methyl)benzyl)pyrrolidin-2-yl)methanol 2-hydroxypropane-1,2,3-tricarboxylate', '2-Hydroxypropane-1,2,3-tricarboxylic acid--[(2R)-1-{[4-({3-[(benzenesulfonyl)methyl]-5-methylphenoxy}methyl)phenyl]methyl}pyrrolidin-2-yl]methanol (1/1)', 'PF-543', 'PF-543 (Citrate)', '1415562-83-2']	465.197379	3.715360000000003	positive	mcebio	pluskal_mce_1D1_J2_id
CDOOFZZILLRUQH-LJAQVGFWSA-N	CDOOFZZILLRUQH	Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1	Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1	1133432-50-4	['1133432-50-4', 'GDC-0834 S-Enantiomer', 'GDC-0834 (S-enantiomer)', 'N-[3-(6-{4-[(2S)-1,4-Dimethyl-3-oxopiperazin-2-yl]anilino}-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide', 'CHEMBL3401292', 'N-[3-[6-[4-[(2S)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide', 'CDOOFZZILLRUQH-LJAQVGFWSA-N', 'SCHEMBL1204242', 'DTXSID80649416', 'BDBM50064863', 'HY-15427B', 'AKOS027323943', 'CS-6128', 'MS-30585', 'F85491', 'N-(3-(6-(4-((2S)-1,4-Dimethyl-3-oxopiperazin-2-yl)phenylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide', '1133432-50-4', 'GDC-0834 (S-enantiomer)', '1133432-50-4']	596.25696	4.241310000000003	both	mcebio	pluskal_mce_1D1_J2_id
IGHBXJSNZCFXNK-UHFFFAOYSA-N	IGHBXJSNZCFXNK	O=[N+]([O-])c1ccc(Cl)c2nonc12	O=[N+]([O-])c1ccc(Cl)c2nonc12	4-Chloro-7-nitrobenzofurazan	['4-Chloro-7-nitrobenzofurazan', '10199-89-0', 'Nbd chloride', '4-Chloro-7-nitro-2,1,3-benzoxadiazole', 'NBD-Cl', '4-Chloro-7-nitrobenzo-2-oxa-1,3-diazole', '2,1,3-Benzoxadiazole, 4-chloro-7-nitro-', '7-Chloro-4-nitrobenzofurazan', 'NBD-chloride', '1-Chloro-4-nitrobenzoxadiazole', 'NBD-C 1', '7-Chloro-4-nitrobenzo-2-oxa-1,3-diazole', '4-Nitro-7-chlorobenzofurazan', 'BENZOFURAZAN, 4-CHLORO-7-NITRO-', '4-Chloro-7-nitrobenzo[c][1,2,5]oxadiazole', 'MFCD00005808', 'NSC 228140', 'CHEBI:78878', 'EQF2794IRE', '7-Nitro-4-chlorobenzofurazan', 'CHEMBL1743207', '4-CHLORO-7-NITROBENZ-2-OXA-1,3-DIAZOLE', 'NSC-228140', 'NBF-Cl', 'Chloronitrobenzoxadiazole', 'EINECS 233-496-4', 'UNII-EQF2794IRE', 'BRN 0614212', 'Shokat-update-comp17', 'nchembio866-comp17', '4-chloro-7-nitrobenzo-2,1,3-oxadiazole', '4-chloro-7-nitrobenzo[c]1,2,5-oxadiazole', 'NBD chlorideNBD chloride', 'SCHEMBL41754', '4-Chloro-7-nitrobenzofurazane', '4-chloro-7-nitro-benzofurazan', '7-chloro-4-nitro-benzofurazan', 'DTXSID2064995', 'SCHEMBL16305393', 'HY-D0042', '4-Chloro-7-nitrobenzofurazan, 98%', 'BDBM50523948', 'NSC228140', 'AKOS000121286', 'AKOS040744095', 'AM85450', 'CS-7530', '4-Chloro-7-nitro-benzoxa[1,3]diazole', 'UPCMLD0ENAT5654999:001', '4-chloro-7-nitro 2,1,3-benzoxadiazole', '7-chloro-4-nitro-2,1,3-benzoxadiazole', '4-chloro-7-nitro-2,1,3-benzooxadiazole', 'AC-24649', 'AS-64042', 'PD063905', 'SY011187', ': 4-Chloro-7-nitro-1,2,3-benzoxadiazole', '4-Chloro-7-nitro-2,1,3-benzoxadiazole #', 'EU-0033246', 'FT-0618144', 'NS00023098', 'EN300-21329', '4-Chloro-7-nitro-benzo[c][1,2,5]oxadiazole', 'H11879', '7-CHLORO-4-NITROBENZ-2-OXA-1,3-DIAZOLE', 'Q229939', 'SR-01000596972', '4-Chloro-7-nitro-1,2,3-benzoxadiazole (NBD-Cl )', 'J-100055', 'J-610037', 'SR-01000596972-1', '7-NITROBENZO-2-OXA-1,3-DIAZOL-4-YL CHLORIDE', 'Z104495364', '4-Chloro-7-nitrobenzofurazan, BioReagent, suitable for fluorescence, >=97.0% (HPLC)', 'ALBB-020690', 'BBL011971', 'STK728793', '4-CHLORO-7-NITRO-BENZO[1,2,5]OXADIAZOLE', '4-Chloro-7-nitrobenzofurazan', 'NBD-Cl', '10199-89-0']	198.978469	0.97537	missing	mcebio	pluskal_mce_1D1_J3_id
CXVGEDCSTKKODG-UHFFFAOYSA-N	CXVGEDCSTKKODG	COc1c(S(=O)(=O)O)cc(C(=O)c2ccccc2)c(O)c1	COc1c(S(=O)(=O)O)cc(C(=O)c2ccccc2)c(O)c1	Sulisobenzone	['Sulisobenzone', '4065-45-6', 'Benzophenone-4', '5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid', '2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid', 'Sungard', 'Uval', 'Benzophenone 4', 'Seesorb 101S', 'Syntase 230', 'Uvinul MS 40', 'Spectra-Sorb UV 284', 'Sulisobenzona', 'Sulisobenzonum', 'Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-', 'Sulfisobenzone', 'Uvinuc ms 40', '2-HYDROXY-4-METHOXY-5-SULFOBENZOPHENONE', 'MS 40', 'Uvinul MS-40', 'Uvasorb s 5', 'Escalol 577', 'Viosorb 111', 'Uvinul d 5030', 'Uvinul MS-40 substanz', 'HSDB 7422', 'EINECS 223-772-2', 'Sulisobenzonum [INN-Latin]', 'NSC-60584', 'Sulisobenzona [INN-Spanish]', 'UNII-1W6L629B4K', '1-Phenol-4-sulfonic acid, 2-benzoyl-5-methoxy-', 'BRN 2889165', '3-Benzoyl-4-hydroxy-6-methoxybenzenesulfonic acid', 'DTXSID2042436', '1W6L629B4K', '2-Benzoyl-5-methoxy-1-phenol-4-sulfonic acid', 'NSC-760350', '5-Benzoyl-4-hydroxy-2-methoxybenzene sulfonic acid', 'DTXCID0022436', 'Sulisobenzone [USAN:USP:INN]', '5-Benzoyl-4-hydroxy-2-methoxybenzolsulfonsaeure', 'EC 223-772-2', 'NSC60584', 'MFCD00024962', 'Uval sodium salt', 'NCGC00159404-02', 'NCGC00159404-04', 'Sulisobenzonum (INN-Latin)', 'Sulisobenzona (INN-Spanish)', 'SULISOBENZONE (MART.)', 'SULISOBENZONE [MART.]', 'SULISOBENZONE (USP-RS)', 'SULISOBENZONE [USP-RS]', 'Sulisobenzone (USAN:USP:INN)', 'Uvinul MS 40 sodium salt', 'Cyasorb UV 284 sodium salt', 'SULISOBENZONE (USP MONOGRAPH)', 'SULISOBENZONE [USP MONOGRAPH]', 'BP-4 benzophenone', 'CAS-4065-45-6', 'NSC654266', '2-Hydoxy-4-methoxy-5-sulfobenzophenone', 'anti-frizz sheets', 'Sungard (TN)', 'HMBS', 'Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, sodium salt', 'Uval (*sodium salt*)', 'UVINUL MS40', 'CBMicro_016354', 'Sulisobenzone (USP/INN)', 'SULISOBENZONE [MI]', 'SULISOBENZONE [INN]', 'Spectra-Sorb U.V. 284', 'SULISOBENZONE [HSDB]', 'SULISOBENZONE [USAN]', 'SCHEMBL16330', '2-Hydroxy-4-Methoxy-5-sulfonylbenzophenone(BP-4)', '5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonic acid', 'MLS004734662', 'SULFISOBENZONE [VANDF]', 'BENZOPHENONE-4 [INCI]', 'SULISOBENZONE [WHO-DD]', 'Cyasorb UV 284 (Salt/Mix)', 'CHEMBL2059073', '4-hydroxy-2-methoxy-5-(phenylcarbonyl)benzenesulfonic acid', 'CHEBI:135312', 'Sulisobenzone, analytical standard', 'Uvinul MS 40 (*sodium salt*)', 'Cyasorb UV 284 (*sodium salt*)', 'HY-B1162', 'Tox21_111639', 'Tox21_202332', 'Tox21_303469', 'MFCD00977409', 's4652', 'AKOS015895600', 'Tox21_111639_1', 'CCG-267557', 'CS-4610', 'DB11185', 'Sulisobenzone (USAN) (*sodium salt*)', 'NCGC00159404-03', 'NCGC00159404-05', 'NCGC00257488-01', 'NCGC00259881-01', 'AC-19869', 'AS-12605', 'SMR001262265', 'SY036839', '5-benzoyl-4-hydroxy-2-methoxy-besylic acid', 'FT-0612547', 'H0466', 'NS00009581', '2-benzoyl-5-methoxy-1-phenol-4-sulphonic acid', '3-benzoyl-4-hydroxy-6-methoxybenesulfonic acid', 'D05964', 'F11240', 'A825218', 'J-509633', 'Q7636301', '2-Hydroxy-4-methoxybenzophenone-5-sulfonic Acid  Hydrate', '5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid ammoniate', '1-Phenol-4-sulfonic acid, 2-benzoyl-5-methoxy-, sodium salt', '4-hydroxy-2-methoxy-5-(oxo-phenylmethyl)benzenesulfonic acid', 'Sulisobenzone, United States Pharmacopeia (USP) Reference Standard', '5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid, >=97.0% (HPLC)', 'ALBB-025816', 'DB-049626', 'Sulisobenzone', 'Sulisobenzone', '4065-45-6']	308.035459	0.7362500000000001	negative	mcebio	pluskal_mce_1D1_J3_id
YLJREFDVOIBQDA-UHFFFAOYSA-N	YLJREFDVOIBQDA	Nc1c2CCCCc2nc2ccccc12	Nc1c2CCCCc2nc2ccccc12	Tacrine	['Tacrine', '321-64-2', '1,2,3,4-tetrahydroacridin-9-amine', 'Tetrahydroaminacrine', '1,2,3,4-TETRAHYDRO-9-ACRIDINAMINE', 'Tetrahydroaminoacridine', 'Tetrahydroaminocrine', 'Tetrahydroaminocrin', 'Cognex', '9-amino-1,2,3,4-tetrahydroacridine', 'Tacrinum', '9-Acridinamine, 1,2,3,4-tetrahydro-', 'CS 12602', 'Tacrinal', '1,2,3,4-Tetrahydro-9-aminoacridine', 'Tacrine (INN)', 'Acridine, 1,2,3,4-tetrahydro-9-amino-', 'CHEMBL95', '5-Amino-6,7,8,9-tetrahydroacridine', '4VX7YNB537', 'DTXSID1037272', 'CHEBI:45980', '5,6,7,8-tetrahydroacridin-9-amine', 'MFCD00046923', 'tacrine.HCl', 'NCGC00015054-06', 'Tacrina', 'TACRINE [INN]', 'Tacrine [INN:BAN]', 'Tacrinum [INN-Latin]', 'Tacrina [INN-Spanish]', 'DTXCID9017272', 'Tacrinal (TN)', 'CAS-321-64-2', 'EINECS 206-291-2', '5-Amino-6,7,8,9-tetrahydroacridine (European)', 'BRN 0147610', 'UNII-4VX7YNB537', '1,2,3,4-Tetrahydro-acridin-9-ylamine', 'Tracine', '1acj', '2aow', '2aox', '1,2,3,4-Tetrahydro-9-acridineamine', 'Romotal (Salt/Mix)', 'Spectrum_000416', 'Tocris-0965', '1mx1', 'TACRINE [VANDF]', 'TACRINE [MI]', 'Prestwick0_000329', 'Prestwick1_000329', 'Prestwick2_000329', 'Prestwick3_000329', 'Spectrum2_001812', 'Spectrum3_001709', 'Spectrum4_000819', 'Spectrum5_001402', 'Lopac-A-3773', 'TACRINE [WHO-DD]', 'cid_1935', 'SCHEMBL2828', '9-THA', 'NCIOpen2_003667', 'Lopac0_000036', 'Oprea1_008681', 'Acridine, 9-aminotetrahydro-', 'BSPBio_000337', 'BSPBio_003298', 'KBioGR_001337', 'KBioSS_000896', 'BIDD:GT0090', 'DivK1c_000936', 'SPBio_001823', 'SPBio_002258', 'BDBM8961', 'BPBio1_000371', 'GTPL6687', 'KBio1_000936', 'KBio2_000896', 'KBio2_003464', 'KBio2_006032', 'KBio3_002518', 'NINDS_000936', 'HMS2089F19', 'HMS3743C11', 'BCP03564', 'Tox21_110073', 'Tox21_302277', 'PDSP1_000330', 'PDSP2_000328', 'AKOS000277493', 'Tox21_110073_1', 'AB89727', 'BCP9000019', 'CCG-204132', 'DB00382', 'SDCCGSBI-0050025.P004', '1,2,3,4-tetra -hydro-9-acridinamine', 'IDI1_000936', 'NCGC00015054-01', 'NCGC00015054-02', 'NCGC00015054-03', 'NCGC00015054-04', 'NCGC00015054-05', 'NCGC00015054-07', 'NCGC00015054-08', 'NCGC00015054-09', 'NCGC00015054-10', 'NCGC00015054-12', 'NCGC00024908-01', 'NCGC00024908-03', 'NCGC00024908-04', 'NCGC00024908-05', 'NCGC00255540-01', '1,2,3,4-tetrahydro-acridin-9-yl-amine', 'BS-28027', 'SY138494', 'Acridine, 9-amino-1,2,3,4-tetrahydro-', 'SBI-0050025.P003', 'HY-111338', '9-amino-1,2,3,4-tetrahydroacridine (THA)', 'AB00053524', 'C-110', 'EU-0010966', 'FT-0631953', 'NS00007239', 'T3994', 'EN300-02105', 'A18628', 'C01453', 'D08555', 'AB00053524-17', 'AB00053524_18', 'AB00053524_19', 'AE-641/00604043', 'Q421076', 'BRD-K81473089-003-03-0', 'BRD-K81473089-003-04-8', 'BRD-K81473089-003-15-4', 'SR-01000075593-13', 'Z56790573', 'STK101308', 'DB-000650', '206658-92-6', 'Tacrine hydrochloride hydrate', '7149-50-0', 'Tacrine hydrochloride monohydrate', '9-AMINO-1,2,3,4-TETRAHYDROACRIDINE HCL HYDRATE', '9-Amino-1,2,3,4-tetrahydroacridine hydrochloride hydrate', 'UNII-MQ603P8SBL', 'MQ603P8SBL', '1,2,3,4-tetrahydroacridin-9-amine;hydrate;hydrochloride', 'CHEMBL1337960', '9-Acridinamine, 1,2,3,4-tetrahydro-, monohydrochloride, monohydrate', '9-Acridinamine, 1,2,3,4-tetrahydro-, hydrochloride, hydrate (1:1:1)', '1,2,3,4-Hetrahydroacridin-9-amine hydrochloride hydrate', 'CAS-1684-40-8', '9-Amino-1,2,3,4-tetrahydroacridine hydrochloride hydrate, >=99%', 'Prestwick_733', 'MLS001146900', 'SCHEMBL2236694', '1,2,3,4-tetrahydroacridin-9-amine hydrate hydrochloride', '1,2,3,4-Tetrahydroacridin-9-amine hydrochloride hydrate', 'DTXSID80221711', 'HMS1569A19', 'AKOS025116631', 'NCGC00017035-01', 'BS-22020', 'SMR000653464', '[14C]-Tacrine Monohydrate Monohydrochloride', 'CS-0166775', 'VU0062863-3', 'A16970', 'EN300-7404771', 'Q27284177', '1,2,3,4-Tetrahydroacridin-9-amine hydrochloride hydrate(1:x:x)', '9-ACRIDINAMINE, 1,2,3,4-TETRAHYDRO-, HCL, HYDRATE (1::)', '9-Acridinamine, 1,2,3,4-tetrahydro-, hydrochloride, hydrate (1::)', 'Tacrine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Tacrine', 'Tacrine hydrochloride hydrate', '206658-92-6']	198.115698	1.7773500000000002	positive	mcebio	pluskal_mce_1D1_J3_id
WTWWXOGTJWMJHI-UHFFFAOYSA-N	WTWWXOGTJWMJHI	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	Perflubron	"['Perflubron', '423-55-2', '1-Bromoperfluorooctane', 'Perfluorooctyl bromide', '1-Bromoheptadecafluorooctane', 'LiquiVent', 'Perfluoroctyl bromide', 'Perfluoro-n-octyl Bromide', 'Perfluorooctylbromide', 'PFOB', 'Imagent GI', ""Long's compound"", '1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane', 'IMAGENT', 'Heptadecafluoro-n-octyl Bromide', 'N-perfluorooctyl bromide', 'perfluorocaprylyl bromide', 'Bromoperfluoroctane', 'EINECS 207-028-4', 'UNII-Q1D0Q7R4D9', 'OCTANE, 1-BROMOHEPTADECAFLUORO-', 'perfluoro-octylbromide', 'Q1D0Q7R4D9', 'CHEBI:38803', 'bromure de n-perfluorooctyle', 'Octane, 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-', 'Perflubron [USAN:USP:INN]', 'DTXSID5046560', 'CF3-(CF2)6-CF2-Br', 'MFCD00042082', 'NCGC00166217-01', 'PERFLUBRON (MART.)', 'PERFLUBRON [MART.]', 'PERFLUBRON (USP-RS)', 'PERFLUBRON [USP-RS]', 'perfluoroctylbromide', 'C8BrF17', 'Perflubron (USAN:USP:INN)', 'DTXCID3026560', 'PERFLUBRON (USP MONOGRAPH)', 'PERFLUBRON [USP MONOGRAPH]', 'CAS-423-55-2', 'perflubronum', 'Imagent (TN)', 'PERFLUBRON [MI]', 'Perflubron (USP/INN)', 'PERFLUBRON [INN]', 'PERFLUBRON [USAN]', 'PFOBPerfluorooctyl bromide', 'PERFLUBRON [VANDF]', 'Heptadecafluorooctyl bromide', 'PERFLUBRON [WHO-DD]', 'SCHEMBL33826', 'Heptadecafluoro-n-octylBromide', '1-bromo-heptadecafluoro-octane', 'CHEMBL1200866', 'PERFLUBRON [ORANGE BOOK]', 'V08CX01', '1-Bromoheptadecafluorooctane, 99%', 'HY-B1724', 'Tox21_112353', 's3501', 'AKOS015833872', 'Tox21_112353_1', 'DB05791', 'FS-4333', 'PERFLUOROCAPRYLYL BROMIDE [INCI]', 'NCGC00166217-02', 'SY049222', 'CS-0013729', 'FT-0607546', 'H0946', 'NS00019074', 'A11682', 'D05439', 'A825867', 'SR-01000944517', 'Q2190150', 'SR-01000944517-1', 'Perflubron, United States Pharmacopeia (USP) Reference Standard', 'DB-050901', 'Perfluorooctyl bromide; PFOB', 'Perflubron', 'Perflubron', '423-55-2']"	497.891192	6.348200000000002	missing	mcebio	pluskal_mce_1D1_J3_id
APJYDQYYACXCRM-UHFFFAOYSA-N	APJYDQYYACXCRM	NCCc1c[nH]c2ccccc12	NCCc1c[nH]c2ccccc12	tryptamine	['tryptamine', '61-54-1', '2-(1H-Indol-3-yl)ethanamine', '3-(2-aminoethyl)indole', '1H-Indole-3-ethanamine', '2-(3-Indolyl)ethylamine', 'Indol-3-ethylamine', 'Tryptamin', 'Indole, 3-(2-aminoethyl)-', '2-(1H-Indol-3-Yl)Ethan-1-Amine', '2-(Indol-3-yl)ethylamine', '2-(1H-indol-3-yl)ethylamine', '3-Indoleethylamine', 'MFCD00005661', '2-Indol-3-ylethylamine', '3-Indoleethanamine', '(Amino-2 ethyl)-3 indole', '(Amino-2 ethyl)-3 indole [French]', 'BRN 0125513', '3-(2-Aminoethyl)-1H-indole', '2-(1H-INDOL-3-YL)-ETHYLAMINE', 'CHEMBL6640', '.beta.-(3-Indolyl)ethylamine', '422ZU9N5TV', 'CHEBI:16765', 'Tryptamine, free base', '3-[2-Aminoethyl]indole', 'NSC-165212', 'EINECS 200-510-5', 'beta-(3-Indolyl)ethylamine', 'triptamine', 'UNII-422ZU9N5TV', 'CCRIS 8959', 'SR-01000075589', '3-indolylethylamine', 'TSH', 'Tryptamine, 98%', '(3-Indolyl)ethylamine', 'Spectrum_000033', 'TRYPTAMINE [MI]', 'Spectrum2_000873', 'Spectrum3_001890', 'Spectrum4_000850', 'Spectrum5_001296', '2-indol-3-yl-ethylamine', '2-Indol-3-yl-aethylamin', '3-(2-amino)ethyl indole', 'bmse000207', 'EC 200-510-5', 'Lopac-246557', '3-(beta-aminoethyl)-indole', 'Lopac0_000061', 'Oprea1_870097', 'SCHEMBL26725', 'BSPBio_003400', 'GTPL125', 'KBioGR_001459', 'KBioSS_000393', '5-22-10-00045 (Beilstein Handbook Reference)', 'MLS000515794', 'DivK1c_000862', 'SPECTRUM1503922', 'SPBio_000945', 'Tryptamine, analytical standard', 'DTXSID2075340', 'SCHEMBL13006684', '2-(1h-indol-3-yl) ethylamine', 'HMS502L04', 'KBio1_000862', 'KBio2_000393', 'KBio2_002961', 'KBio2_005529', 'KBio3_002903', 'NINDS_000862', '2-(1H-indol-3-yl)-ethyl-amine', 'HMS1922K18', 'HMS2267B18', 'HMS3885E17', '2-(1H-Indol-3-yl)ethanamine #', 'BCP21605', 'CS-D1750', 'HY-B2132', 'BDBM50024210', 'CCG-40088', 's3627', 'AKOS000119468', 'DB08653', 'FS-3317', 'SDCCGMLS-0066798.P001', 'SDCCGSBI-0050049.P003', 'IDI1_000862', 'NCGC00014994-01', 'NCGC00014994-02', 'NCGC00014994-03', 'NCGC00014994-04', 'NCGC00014994-05', 'NCGC00014994-06', 'NCGC00014994-07', 'NCGC00014994-11', 'NCGC00095081-01', 'NCGC00095081-02', 'NCGC00095081-03', 'NCGC00095081-04', 'NCGC00095081-05', 'AM807158', 'BP-12561', 'SMR000112268', 'SY001383', 'Tryptamine, Vetec(TM) reagent grade, 98%', 'A8532', 'FT-0613523', 'NS00006933', 'T0890', '(Amino-2 ethyl)-3 indole;3-Indoleethylamine', 'EN300-20412', 'C00398', 'T-8095', 'T-8100', 'AE-848/30735051', 'L000946', 'Q409439', 'SR-01000075589-5', 'BRD-K44218819-001-05-1', 'F2169-0960', 'Z104478080', '5E7B376B-5933-446C-9D88-661B5F480122', 'InChI=1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H', 'ACT09907', 'ALBB-017957', 'BBL015353', 'STK262895', 'DB-005731', 'tryptamine', 'Tryptamine', '61-54-1']	160.100048	1.18597	positive	mcebio	pluskal_mce_1D1_J3_id
YAZSBRQTAHVVGE-UHFFFAOYSA-N	YAZSBRQTAHVVGE	Nc1ccccc1S(N)(=O)=O	Nc1ccccc1S(N)(=O)=O	2-Aminobenzenesulfonamide	['2-Aminobenzenesulfonamide', '3306-62-5', 'Orthanilamide', 'o-Aminobenzenesulfonamide', 'o-Sulfanilamide', '2-Amino-benzenesulfonamide', 'Benzenesulfonamide, 2-amino-', 'Benzenesulfonamide, o-amino-', '2-aminobenzene-1-sulfonamide', 'o-sulfamoylaniline', 'MFCD00007932', 'CHEMBL6705', 'NSC-36945', 'o-Aminobenzenesulphonamide', 'EINECS 221-988-1', 'NSC 36945', 'BRN 0512329', 'orthanilamide 17', 'aminobenzolsulfonamid', 'aminobenzene sulfonamide', 'YME8QXY8ED', '2-amino-benzensulfonamide', 'o -aminobenzenesulfonamide', 'Prestwick0_000913', 'Prestwick1_000913', 'Prestwick2_000913', 'Prestwick3_000913', '2-Aminobenzenesulphonamide', '2-amino benzenesulfonamide', '2-Aminobenzene sulfonamide', '2-Aminobenzene-sulfonamide', 'TRIETHYLAMINEN-OXIDE', 'Aminobenzenesulfonamide, 2-', 'BSPBio_000786', '4-14-00-02638 (Beilstein Handbook Reference)', 'MLS002154059', 'SCHEMBL183126', 'SPBio_002975', 'BPBio1_000866', '2-Aminobenzenesulfonamide, 98%', 'BDBM10855', 'CHEBI:94579', 'AMY9279', 'DTXSID00186717', 'HMS1570H08', 'HMS2097H08', 'HMS2230O21', 'HMS3373I09', 'HMS3714H08', 'HY-B2147', 'NSC36945', 'aromatic/heteroaromatic sulfonamide 1', 's4998', 'AKOS000137240', 'CCG-214466', 'CS-7986', 'PS-4507', 'SB36637', 'NCGC00016625-01', 'NCGC00016625-02', 'AC-16099', 'BP-10578', 'SMR001233376', 'SY061803', 'CAS-3306-62-5', 'AB00513960', 'FT-0602047', 'NS00029412', 'EN300-50902', 'D83143', 'A821600', 'SR-01000841823', 'SR-01000841823-2', 'W-106790', 'BRD-K32681104-001-03-3', 'Q27166410', 'Z278052056', '1348915-35-4', 'ALBB-023260', 'DB-020509', '2-Aminobenzenesulfonamide', '2-Aminobenzenesulfonamide', '3306-62-5']	172.030648	-0.5724199999999997	missing	mcebio	pluskal_mce_1D1_J3_id
ALWKGYPQUAPLQC-UHFFFAOYSA-N	ALWKGYPQUAPLQC	CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1	CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1	NEOSTIGMINE	['NEOSTIGMINE', 'Eustigmin', 'Eustigmine', 'Vagostigmine', 'Prostigmine', '59-99-4', 'Prostigmin', 'Juvastigmin', 'Neostigmin', 'Neostigminum', 'Intrastigmina', 'm-Trimethylammoniumphenyldimethylcarbamate', '3-Trimethylammoniumphenyl N,N-dimethylcarbamate', 'Neostigmine [BAN]', 'Neostigmine ion', 'Neostigmine cation', 'CCRIS 3079', 'Neostigmine (cation)', 'HSDB 3921', '(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate', '3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium', 'Neostigmine (BAN)', 'UNII-3982TWQ96G', 'BRN 3615946', 'CHEBI:7514', 'Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-', '3982TWQ96G', 'Prostigmin (TN)', '(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate (ester)', '[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium', 'Ammonium, (m-hydroxyphenyl)trimethyl-, dimethylcarbamate (ester)', 'CHEMBL278020', 'DTXSID1023360', 'Prozerin', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium bromide', '3-{[(dimethylamino)carbonyl]oxy}-N,N,N-trimethylanilinium', 'NEOSTIGMINE (MART.)', 'NEOSTIGMINE [MART.]', '3-((dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium', 'Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; sulfonatooxymethane', 'NCGC00163240-01', '3-((dimethylcarbamoyl)oxy)-N,N,N-trimethylanilinium', 'CAS-114-80-7', 'Neostigmina', 'Spectrum_001061', 'NEOSTIGMINE [MI]', 'Prestwick0_000468', 'Prestwick1_000468', 'Prestwick2_000468', 'Prestwick3_000468', 'Spectrum2_001278', 'Spectrum4_000072', 'Spectrum5_001234', 'Lopac-N-2001', 'NEOSTIGMINE [HSDB]', 'bmse000762', 'NEOSTIGMINE [VANDF]', 'Lopac0_000816', 'SCHEMBL34419', 'BSPBio_000576', 'KBioGR_000623', 'KBioSS_001541', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium', 'DivK1c_000165', 'DivK1c_000198', 'SPBio_001276', 'SPBio_002515', 'BPBio1_000634', 'DTXCID703360', 'GTPL8993', 'ALWKGYPQUAPLQC-UHFFFAOYSA-', 'KBio1_000165', 'KBio1_000198', 'KBio2_001541', 'KBio2_004109', 'KBio2_006677', 'ALWKGYPQUAPLQC-UHFFFAOYSA-N', 'NINDS_000165', 'NINDS_000198', 'HMS2089A22', 'BDBM50022775', 'AKOS005711366', 'CCG-204900', 'DB01400', 'IDI1_000165', 'IDI1_000198', 'MLS-0002855', 'NCGC00015730-01', 'NCGC00015730-02', 'NCGC00015730-03', 'NCGC00015730-04', 'NCGC00015730-05', 'NCGC00015730-06', 'NCGC00015730-07', 'NCGC00015730-08', 'NCGC00015730-09', 'NCGC00015730-24', 'NCGC00021658-03', 'SBI-0050793.P004', 'AB00053807', 'NS00001580', 'C07258', 'D08261', 'AB00053807-25', 'AB00053807-26', 'AB00053807_27', 'AB00053807_28', 'AB00053807_29', 'Q410546', 'BRD-K18922609-004-04-1', 'BRD-K18922609-004-14-0', 'InChI=1/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1', 'STL058953', '51-60-5', 'Neostigmine (methyl sulfate)', 'Neostigmine methyl sulfate', 'NEOSTIGMINE METHYLSULFATE', 'Syntostigmin', 'Normastigmin', 'Hodostin', 'Neostigmine methylsulphate', 'Neostigmine metilsulfate', 'Neostigmeth', 'Polstigmine', 'Synstigmine', '3-[[(Dimethylamino)carbonyl]oxy]-N,N,N-trimethylbenzenaminium methyl sulfate', 'Neostigmine methosulfate', 'Neostigmine monomethyl sulfate', 'Eustigmin methyl sulfate', 'Proserine methyl sulfate', 'Stigmanol methyl sulfate', 'Stigmosan methyl sulfate', 'Neoeserine methyl sulfate', 'Syntostigmin (injection)', 'Leostigmine methyl sulfate', 'Kirkstigmine methyl sulfate', 'Philostigmin methyl sulfate', 'Syntostigmin methyl sulfate', 'Vagostigmine methyl sulfate', 'Syntostigmine methyl sulfate', 'Synthostigmine methyl sulfate', 'AR-32', 'SB-23', '3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium methyl sulfate', 'TL-1394', '(m-Hydroxyphenyl)trimethylammonium methyl sulfate dimethylcarbamate', 'NSC-93753', '51-60-5 (methylsulfate)', 'MLS000028383', 'CHEBI:7516', 'CHEMBL211471', '[3-(Dimethylcarbamoxy)phenyl]trimethylammonium methyl sulfate', '[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate', '98IMH7M386', '(3-Hydroxyphenyl)trimethylammonium methyl sulfate dimethylcarbamic ester', 'Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-, methyl sulfate', '(3-(Dimethylcarbamoxy)phenyl)trimethylammonium methyl sulfate', 'SMR000058592', '(3-(Dimethylcarbamoyl)oxyphenyl)trimethylammonium methyl sulfate', 'Syntostigmin (VAN)', 'Eustigmin methylsulfate', 'Proserinum', 'Bloxiverz', '3-(dimethylcarbamoyloxy)-N,N,N-trimethylbenzenaminium methyl sulfate', '3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium methyl sulfate', 'Neostigmine monomethylsulfate', 'Neostigminmetilsulfat', 'CCRIS 3274', 'GD 65', 'EINECS 200-109-5', 'NSC 93753', 'Kirkstigmine', 'Proserin', '[3-(Dimethylcarbamoyl)oxyphenyl]trimethylammonium methyl sulfate', 'UNII-98IMH7M386', 'Bloxiverz (TN)', 'Neostigmine methylsulfate [USP:JAN]', 'MFCD00011796', 'Neostigmini metilsulfas', 'Neostigminemethylsulfate', '3-(Dimethylcarbamoxy)phenyl trimethylammonium methyl sulfate', 'Opera_ID_536', 'Prostigmin methyl sulfate', 'Ammonium, (3-(dimethylcarbamoyloxy)phenyl)trimethyl-, methylsulfate', 'Dimethylcarbamic ester of 3-oxyphenyltrimethylammonium methylsulfate', 'Prostigmine methyl sulfate', 'Ammonium, (m-hydroxyphenyl)trimethyl-, methyl sulfate, dimethylcarbamate', 'Carbamic acid, N,N-dimethyl-, 3-dimethylaminophenyl ester, methosulfate', 'Neostigmine methyl sulphate', 'Carbamic acid, N,N-dimethyl-, 3-(trimethylammonio)phenyl ester, methylsulfate', 'Carbamic acid, dimethyl-, ester with (m-hydroxyphenyl)trimethylammonium methyl sulfate', 'SCHEMBL41903', 'MLS001148660', 'MLS001333720', 'HMS500J20', 'DTXSID40199003', 'HMS2234E04', 'HMS3371E13', 'ACT05636', 'BCP11922', 'HY-B1206', 'NSC93753', 'AKOS015856682', 'Neostigmine methylsulfate (JP17/USP)', 'AC-6847', 'CCG-213722', 'CS-4698', 'NEOSTIGMINE METHYL SULFATE [MI]', 'NEOSTIGMINE METHYLSULFATE [JAN]', 'NEOSTIGMINE METILSULFATE [MART.]', 'NEOSTIGMINE METHYLSULFATE [VANDF]', 'NEOSTIGMINE METILSULFATE [WHO-DD]', 'NEOSTIGMINE METILSULFATE [WHO-IP]', 'AS-15291', 'NEOSTIGMINE METHYLSULFATE [USP-RS]', 'Ammonium, methyl sulfate, dimethylcarbamate', 'DB-051998', 'Benzenaminium,N,N-trimethyl-, methyl sulfate', 'FT-0603223', 'N0447', 'NEOSTIGMINE METHYLSULFATE [GREEN BOOK]', 'NEOSTIGMINI METILSULFAS [WHO-IP LATIN]', 'C08200', 'C75419', 'D00998', 'NEOSTIGMINE METHYLSULFATE [ORANGE BOOK]', 'NEOSTIGMINE METHYLSULFATE [USP IMPURITY]', 'NEOSTIGMINE METILSULFATE [EP MONOGRAPH]', 'WLN: 1N1&VOR CK1&1&1 &Q &OSW1', 'EN300-6731072', 'NEOSTIGMINE METHYLSULFATE [USP MONOGRAPH]', 'A828681', 'PREVDUO COMPONENT NEOSTIGMINE METHYLSULFATE', 'NEOSTIGMINE METHYLSULFATE COMPONENT OF PREVDUO', 'Q27107519', 'Z2037281404', '(3-(dimethylcarbamoyloxy)phenyl)trimethyl-ammoniumethylsulfate', '(3-Dimethylcarbamoyloxyphenyl)trimethylammonium Methyl Sulfate', '(3-Hydroxyphenyl)trimethylammonium Methyl Sulfate Dimethylcarbamate', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; methyl sulfate', '3-[[(Dimethylamino)carbonyl]oxy]-N,N,N-trimethylbenzaminium bromide', 'Dimethylcarbamic ester of 3-oxyphenyltrimethylammonium methylsulfato', '(M-HYDROXYPHENYL)TRIMETHYLAMMONIUM METHYL SULPHATE DIMETHYLCARBAMATE', '[3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium; methyl sulfate', 'Carbamic acid, ester with (m-hydroxyphenyl)trimethylammonium methyl sulfate', 'Carbamic acid,N-dimethyl-, 3-(trimethylammonio)phenyl ester, methyl sulfate', 'Neostigmine methyl sulfate, European Pharmacopoeia (EP) Reference Standard', 'BENZENAMINIUM, 3-(((DIMETHYLAMINO)CARBONYL)OXY)-N,N,N-TRIMETHYL-, METHYL SULPHATE', 'Neostigmine methyl sulfate, United States Pharmacopeia (USP) Reference Standard', 'NEOSTIGMINE', 'Neostigmine (methyl sulfate)', '51-60-5']	223.144104	1.10068	positive	mcebio	pluskal_mce_1D1_J3_id
RFKITWRHKUYMRJ-UHFFFAOYSA-N	RFKITWRHKUYMRJ	O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1	O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1	tartrazine acid	['tartrazine acid', 'Acid yellow 23', '5-oxo-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylic acid', 'C.I. 19140', 'UNII-6TP696149N', 'EINECS 251-862-1', 'SCHEMBL839391', 'CHEBI:68629', 'DTXSID70859688', '4,5-Dihydro-5-oxo-1-(4-sulphophenyl)-4-((4-sulphophenyl)azo)-1H-pyrazole-3-carboxylic acid', 'NS00124946', 'Q27137057', '4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[4-sulfophenylazo]-1h-pyrazole-3-carboxylic acid', '5-Oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylic acid', '34175-08-1', '5-Oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-2-pyrazoline-3-carboxylic acid', '1934-21-0', 'Tartrazine', 'Yellow 5', 'Food Yellow 4', 'Aizen tartrazine', 'FD&C Yellow No. 5', 'Tartraphenine', 'Tartran Yellow', 'FD & C Yellow no. 5', 'Amacid Yellow T', 'Cilefa Yellow T', '1342-47-8', 'trisodium salt', 'C.I. ACID YELLOW 23', 'A.F. Yellow No. 4', 'Tartrazine FD&C Yellow #5', 'Atul Tartrazine', 'Erio Tartrazine', 'Kako Tartrazine', 'Tartrazine Lake', 'Tartrazine B', 'Tartrazine C', 'Tartrazine G', 'Tartrazine M', 'Tartrazine N', 'Tartrazine O', 'Tartrazine T', 'CI 19140', 'HD Tartrazine', 'Hydrazine Yellow', 'Lake Yellow', 'Sugai Tartrazine', 'Tartrazine FQ', 'Tartrazine NS', 'Tartrazine XX', 'Tartrazol Yellow', 'Tartrazine XXX', 'Tartrazine MCGL', 'Tartrazol BPC', 'Dye Yellow Lake', 'Fenazo Yellow T', 'Kayaku Tartrazine', 'Mitsui Tartrazine', 'Oxanal Yellow T', 'Tartar Yellow N', 'Tartar Yellow S', 'Tartrazine Yellow', 'Kiton Yellow T', 'Lemon Yellow A', 'Acid Yellow T', 'Bucacid tartrazine', 'Dolkwal tartrazine', 'Hexacol Tartrazine', 'Hidazid Tartrazine', 'Acilan Yellow GG', 'Egg Yellow A', 'San-ei Tartrazine', 'Tartar Yellow FS', 'Tartar Yellow PF', 'Airedale Yellow T', 'Canacert tartrazine', 'Food Yellow 5', 'Neklacid Yellow T', 'Tartrine Yellow O', 'Eurocert Tartrazine', 'Vondacid Tartrazine', 'Hydroxine Yellow L', 'Tartrazine C Extra', 'Calcocid Yellow XX', 'KCA Tartrazine PF', 'Yellow Lake 69', 'Naphtocard Yellow O', 'Tartrazine A Export', 'HD Tartrazine Supra', 'Calcocid Yellow MCG', 'Tartrazine Yellow 5', 'Yellow No. 5', 'Tartrazine A expo T', 'Tartrazine B.P.C.', '12225-21-7', 'D&C Yellow 5', 'Food Yellow No. 4', 'Lemon Yellow A Geigy', 'Schultz No. 737', 'Maple Tartrazol Yellow', 'Acid Leather Yellow T', 'C.I. 640', 'Unitertracid Yellow TE', 'Yellow No. 5 FDC', 'Curon Fast Yellow 5G', 'FD And C Yellow 5', '1310 Yellow', '1409 Yellow', 'Xylene Fast Yellow GT', 'Hispacid Fast Yellow T', 'Usacert Yellow No. 5', 'C.I. Food Yellow 4', 'Hexacert Yellow No. 5', 'CHEBI:9405', 'FD&G Yellow No. 5', 'Tartrazine Extra Pure A', 'L Yellow Z 1020', 'Tartrazine Lake Yellow N', 'Edicol Supra Tartrazine N', 'D and C Yellow No. 5', 'KCA Foodcol Tartrazine PF', 'Certicol Tartrazol Yellow S', 'Tartrazine O Specially Pure', 'Tartrazine XX Specially Pure', 'trisodium 5-oxo-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)diazenyl-4H-pyrazole-3-carboxylate', 'Dye FD and C Yellow No. 5', 'Tartrazine FD & C Yellow #5', 'E102', 'Kayaku Food Colour Yellow No. 4', 'C.I. Acid Yellow 23, trisodium salt', 'trisodium;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate', 'm-8847', 'Yellow 5 Lake', 'NSC4760', 'Zlut kysela 23', '4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid, trisodium salt', 'Trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate', 'Zlut potravinarska 4', '3-Carboxy-5-hydroxy-1-p-sulfophenyl-4-p-sulfophenylazopyrazole trisodium salt', 'L-Gelb 2', 'L-Gelb 2 [German]', 'Zlut kysela 23 [Czech]', 'UNII-I753WB2F1M', 'Zlut potravinarska 4 [Czech]', 'tri sodium salt', 'CCRIS 2656', 'HSDB 7216', 'FD & C Yellow No. 5 tartrazine', 'NSC 4760', 'Sodium 5-oxo-1-(4-sulfonatophenyl)-4-((4-sulfonatophenyl)diazenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate', 'Food yellow No.4', 'EINECS 217-699-5', 'E 102', 'Epitope ID:124945', 'Tartrazine, analytical standard', 'Acid Yellow 23 Aluminium lake', 'Tartrazine, p.a., 95-105%', 'Tartrazine, Dye content >=85 %', 'AMY22425', 'Trisodium salt of 3-carboxy-5-hydroxy-1-sulfophenylazopyrazole', 'Tartrazine, for microscopy (Hist.)', '1-(4-Sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic', 'MFCD00148908', 'AKOS015903034', 'AKOS016010270', 'Trisodium 3-carboxy-5-hydroxy-1-p-sulfophenyl-4-p-sulfophenylazopyrazole', 'Trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophenylazo)pyrazole-3-carboxylate', 'BP-31013', 'Trisodium 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylate', 'Trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)d iazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate', 'Y-4', 'FT-0621860', 'C.I. Acid Yellow 23, trisodium salt (VAN)', 'C07574', 'D90635', 'Q407158', 'W-107716', 'TARTRAZINE LAKE, CI NO 19140:1 , FD & C YELLOW 5 LAKE', '4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid', '5-oxo-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)azo]-4H-pyrazole-3-carboxylic acid', '1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-(2-(4-sulfophenyl)diazenyl)-, sodium salt (1:3)', '4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-(4-sulfophenyl)azo-1H-Pyrazole-3-carboxylic acid trisodium salt', 'Pyrazole-3-carboxylic acid, 5-hydroxy-1-(p-sulfophenyl)-4-(p-sulfophenyl)azo-, trisodium salt', 'sodium (E)-5-oxo-1-(4-sulfonatophenyl)-4-((4-sulfonatophenyl)diazenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate', 'trisodium;5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate', 'Acid Yellow 23; FD&C Yellow No. 5', 'tartrazine acid', 'Tartrazine', '1934-21-0']	468.00457	0.1424600000000002	missing	mcebio	pluskal_mce_1D1_J3_id
YAFGHMIAFYQSCF-UHFFFAOYSA-N	YAFGHMIAFYQSCF	CCOc1cc2c(cc1)cc(C#N)c(=O)o2	CCOc1cc2c(cc1)cc(C#N)c(=O)o2	3-Cyano-7-ethoxycoumarin	['3-Cyano-7-ethoxycoumarin', '117620-77-6', '7-ethoxy-2-oxo-2h-chromene-3-carbonitrile', '3-Cetc', '7-Ethoxycoumarin-3-carbonitrile', '2H-1-Benzopyran-3-carbonitrile, 7-ethoxy-2-oxo-', '7-ethoxy-2-oxochromene-3-carbonitrile', '997LV3DUS7', '7-Ethoxy-2-oxo-2H-1-benzopyran-3-carbonitrile', 'UNII-997LV3DUS7', 'Oprea1_543395', 'SCHEMBL240958', 'CEC[3-Cyano-7-ethoxycoumarin]', 'CHEMBL1358287', 'DTXSID00151844', 'EX-A581', 'YAFGHMIAFYQSCF-UHFFFAOYSA-N', 'BDBM189323', 'BCP14689', 'HY-D0055', 'US9173935, CEC', 'MFCD00467359', 'AKOS016002988', 'CS-4942', 'NCGC00165764-01', 'NCGC00165764-02', 'AC-35313', 'AS-58145', 'PD039309', '3-Cyano-7-ethoxycoumarin, >=97% (HPLC)', '7-ethoxy-2-oxo-1-benzopyran-3-carbonitrile', 'FT-0615548', 'NS00116110', 'F17419', '7-ethoxy-2-oxidanylidene-chromene-3-carbonitrile', 'A807254', 'J-100086', '3-Cyano-7-ethoxycoumarin, >=90% (at 254 nm, HPLC)', '7-Ethoxycoumarin-3-carbonitrile, suitable for fluorescence, >=99.0% (HPLC)', 'DB-004280', 'A13365', '3-Cyano-7-ethoxycoumarin', '3-Cyano-7-ethoxycoumarin', '117620-77-6']	215.058243	2.01773	missing	mcebio	pluskal_mce_1D1_J3_id
ZTVIKZXZYLEVOL-DGKWVBSXSA-N	ZTVIKZXZYLEVOL	CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2	HOMATROPINE	"['HOMATROPINE', '87-00-3', 'Homatropin', 'Homoatropine', 'Mandelyltropeine', 'DL-HOMATROPINE', '8QS6WCL55Z', 'Homotropine', 'Mandelytropeine', 'CHEBI:5747', 'DTXSID6044014', '1aH,3aH-Tropan-3a-ol mandelate (ester) hydrobromide', 'Mandelic acid, 3d-tropanyl ester', 'Omatropina', 'Methylhomatropinum', 'Benzeneacetic acid, a-hydroxy-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester', 'Omatropina [DCIT]', '3alpha-Tropylmandelat', 'Tropinmandelsaeureester', 'NCGC00179630-03', 'Homatropine [INN:BAN]', 'DL-Mandelsaeure-tropylester', 'UNII-8QS6WCL55Z', 'Tropine, mandelate (ester)', 's ethyl', 'EINECS 201-716-8', '(+-)-Homatropine', 'BRN 0087959', 'HOMATROPINE [MI]', 'Prestwick0_000062', 'Prestwick1_000062', 'Prestwick2_000062', 'Prestwick3_000062', '(RS)-3alpha(1alphaH,5alphaH)-Tropanylmandelat', 'HOMATROPINE [VANDF]', 'HOMATROPINE [MART.]', 'SCHEMBL23969', 'BSPBio_000243', 'HOMATROPINE [WHO-DD]', '5-21-01-00234 (Beilstein Handbook Reference)', 'SPBio_002164', 'BPBio1_000269', 'MEGxp0_001876', 'CHEMBL1618018', 'SCHEMBL15275620', 'ACon1_000253', 'CHEBI:91858', 'DTXCID00809535', 'DTXSID00858826', '(1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate', 'HY-B0547', 'Tox21_113104', 'AC-1301', 'DB11181', 'FS-6780', 'CAS-87-00-3', 'NCGC00179630-01', 'NCGC00179630-02', 'PD006610', 'CS-0009509', 'NS00010367', 'C07814', 'AB00694561_08', 'EN300-18536062', 'Q1038115', 'BRD-A74975734-004-02-4', 'BRD-A74975734-004-10-7', 'HOMATROPINE HYDROBROMIDE IMPURITY A [EP IMPURITY]', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, mandelate (ester)', 'HOMATROPINE METHYLBROMIDE IMPURITY B [EP IMPURITY]', '(3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl hydroxy(phenyl)acetate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate', 'BENZENEACETIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(.2.1)OCT-3-YL ESTER', '16175-57-8', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate', 'alpha-Hydroxybenzeneacetic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3alpha-yl ester', '51-56-9', 'Homatropine (Bromide)', 'HOMATROPINE HYDROBROMIDE', 'homatropine bromide', 'Homatropini hydrobromidum', 'Homatropine hydrobromide (R,S)', 'BEW7469QZ0', 'DTXSID5045099', 'Benzeneacetic acid, a-hydroxy-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide', 'NSC-757047', 'Isopto Homatropine', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide', '(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate hydrobromide', 'DTXCID10809526', 'Homatropini bromidum', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate hydrobromide', 'Tropine mandelate hydrobromide', 'Homatropinum hydrobromicum', '(+-)-Homatropine bromide', 'Homatropine dl- hydrobromide', 'UNII-BEW7469QZ0', ""Homatropine (bromhydrate d')"", 'Homatropine HBr', 'Homatropine hydrobromide [JAN]', 'alpha-Hydroxybenzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester hydrobromide', 'Prestwick_261', 'EINECS 200-105-3', 'Homatropine hydrobromide [USP:JAN]', 'CAS-51-56-9', 'Isopto Homatropine (TN)', 'NCGC00016230-01', 'rac Homatropine Hydrobromide', 'SCHEMBL41950', 'MLS002154189', 'CHEMBL1319362', 'HY-B0547A', 'HMS1568M05', '1alphaH,5alphaH-Tropan-3alpha-ol mandelate (ester) hydrobromide', 'Tox21_110034', 'Tox21_110318', 'HOMATROPINE HYDROBROMIDE [MI]', 's4025', 'Homatropine hydrobromide (JP17/USP)', 'AKOS025117351', 'AKOS025400982', 'Tox21_110318_1', 'CCG-220062', 'NSC 757047', 'HOMATROPINE HYDROBROMIDE [MART.]', 'HOMATROPINE HYDROBROMIDE [VANDF]', 'HOMATROPINE HYDROBROMIDE [USP-RS]', 'HOMATROPINE HYDROBROMIDE [WHO-DD]', 'HOMATROPINE HYDROBROMIDE [WHO-IP]', 'NCGC00013718-01', 'Benzeneacetic acid, alpha-hydroxy-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, HBr, endo-(+-)', 'BS-42450', 'SMR001233480', 'H0155', 'D01004', 'D87741', 'HOMATROPINE HYDROBROMIDE [EP MONOGRAPH]', 'HOMATROPINE HYDROBROMIDE [USP MONOGRAPH]', 'HOMATROPINI HYDROBROMIDUM [WHO-IP LATIN]', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, mandelate (ester), hydrobromide', 'BENZENEACETIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, HBR, ENDO-(+/-)-', 'BENZENEACETIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, HYDROBROMIDE, ENDO-(+/-)-', 'Benzeneacetic acid, alpha-hydroxy-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, hydrobromide', 'Benzeneacetic acid, alpha-hydroxy-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, hydrobromide (1:1)', 'Benzeneacetic acid, alpha-hydroxy-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, hydrobromide, endo-(+-)-', 'HOMATROPINE', 'Homatropine (Bromide)', '51-56-9']"	275.152144	1.83369	positive	mcebio	pluskal_mce_1D1_J3_id
CKHJPWQVLKHBIH-ZDSKVHJSSA-N	CKHJPWQVLKHBIH	CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	Sulbutiamine	['Sulbutiamine', 'bisibutiamine', '3286-46-2', 'Bisibuthiamine', 'Vitaberin', 'Youvitan (TN)', 'Youvitan', 'Sulbutiamine (INN)', 'NCGC00167456-01', '[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate', 'DTXCID3026641', 'Bisibuthiamine (JAN)', 'CAS-3286-46-2', 'DTXSID5046641', 'isobutyryl thiamine disulfide', 'SCHEMBL25578', 'CHEMBL2105813', 'HMS3886G15', 'AMY30241', 'BCP05328', 'Disulfanediylbis(4-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)pent-3-ene-3,1-diyl) bis(2-methylpropanoate)', 'HY-B2229', 'Tox21_112460', 'MFCD01726427', 's5203', 'AKOS015965079', 'Tox21_112460_1', 'BCP9000417', 'CCG-270389', 'CS-7920', 'NCGC00167456-02', 'D01319', 'A821472', 'Q-201756', '[(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(Z)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-[2-(2-methylpropanoyloxy)ethyl]prop-1-enyl]disulfanyl]pent-3-enyl] 2-methylpropanoate', '[(Z)-4-[(4-Amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate', '[5-[(4-amino-2-methyl-pyrimidine-5-carbonyl)-methyl-amino]-3-[1-[(4-amino-2-methyl-pyrimidine-5-carbonyl)-methyl-amino]ethylidene]-4-[2-(2-methylpropanoyloxy)ethyl]-6,6-bis(sulfanyl)hex-4-enyl] 2-methylpropanoate;Sulbutiamine', 'Sulbutiamine', 'Sulbutiamine', '3286-46-2']	702.298173	3.7077800000000014	both	mcebio	pluskal_mce_1D1_J4_id
RFKJHQXSLBUONF-UHFFFAOYSA-N	RFKJHQXSLBUONF	O=S(=O)(O)c1ccc(N=C2C=CC(=C(c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)C=C2)cc1	O=S(=O)(O)c1ccc(N=C2C=CC(=C(c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)C=C2)cc1	methyl blue free acid	"['methyl blue free acid', '61489-48-3', 'Methyl Blue', '4-[4-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonic acid', 'Acid Blue 93', ""4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid)"", 'SCHEMBL17279091', 'CHEBI:87477', 'DTXSID70865461', 'AKOS015916530', 'NS00021363', 'Q27159656', '[[4-[Bis[4-[(sulfophenyl)amino]-phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]benzenesulfonic acid', '28983-56-4', 'methyl blue free acid', 'Methyl Blue', '28983-56-4']"	755.106593	5.278000000000004	positive	mcebio	pluskal_mce_1D1_J4_id
SLYPOVJCSQHITR-UHFFFAOYSA-N	SLYPOVJCSQHITR	O=c1oc2c(ccc(O)c2)s1	O=c1oc2c(ccc(O)c2)s1	Tioxolone	['Tioxolone', '4991-65-5', '6-Hydroxy-1,3-benzoxathiol-2-one', 'Thioxolone', '6-hydroxybenzo[d][1,3]oxathiol-2-one', 'Tioxolon', 'Thioxalone', 'Tioxolona', 'Tioxolonum', '1,3-Benzoxathiol-2-one, 6-hydroxy-', '6-Hydro-2-oxo-1,3-benzoxathiole', '6-hydroxy-2H-1,3-benzoxathiol-2-one', 'S0FAJ1R9CD', 'NSC-758240', 'CHEMBL442687', 'DTXSID5045885', 'CHEBI:568021', '6-oxidanyl-1,3-benzoxathiol-2-one', 'NCGC00095003-01', 'Acnosan', 'Tioxolonum [INN-Latin]', 'Tioxolona [INN-Spanish]', 'SMR000718631', 'EINECS 225-653-0', 'UNII-S0FAJ1R9CD', 'Tioxolone [INN:BAN:DCF]', 'Psoil (Salt/Mix)', '6-hydroxy-1,3(2H)-benzoxathiol-2-one', 'Spectrum_001358', 'Tioxolone (INN/BAN)', 'SpecPlus_000901', 'TIOXOLONE [INN]', 'TIOXOLONE [MI]', 'TIOXOLONE [INCI]', 'Spectrum2_000450', 'Spectrum3_001025', 'Spectrum4_001156', 'Spectrum5_001539', 'TIOXOLONE [MART.]', 'TIOXOLONE [WHO-DD]', 'SCHEMBL36433', '6-Hydroxy-2-oxobenzoxathiole', 'BSPBio_002809', 'KBioGR_001731', 'KBioSS_001838', 'cid_72139', 'MLS000766887', 'MLS002207047', 'MLS006011819', 'DivK1c_006997', 'SPECTRUM1503094', 'SPBio_000500', 'DTXCID3025885', 'KBio1_001941', 'KBio2_001838', 'KBio2_004406', 'KBio2_006974', 'KBio3_002029', 'SLYPOVJCSQHITR-UHFFFAOYSA-', 'HMS1922E09', 'HMS2233I16', 'HMS3656G22', 'Pharmakon1600-01503094', 'BCP27320', 'HY-B0483', 'Tox21_111384', 'BDBM50252093', 'CCG-39965', 'MFCD00005859', 'NSC758240', 's2603', '6-hydroxy- 1,3-Benzoxathiol-2-one', 'AKOS000120818', 'DB13343', 'NSC 758240', 'NCGC00095003-02', 'NCGC00095003-03', 'NCGC00095003-05', 'NCGC00095003-06', 'NCGC00178457-01', 'VS-08561', 'CAS-4991-65-5', 'SBI-0051902.P002', '6-HYDROXY-1,3-BENZOXANTHIOL-2-ONE', 'FT-0635501', 'H0740', 'NS00002095', 'SW219434-1', '6-Hydroxy-1,3-benzoxathiol-2-one, >=98%', 'EN300-20815', 'A15598', 'C75325', 'D07211', 'AB00052428-08', 'AB00052428-10', 'AB00052428_11', 'AB00052428_12', 'SR-01000842162', 'J-518772', 'Q7808755', 'SR-01000842162-2', 'BRD-K41876534-001-02-0', 'F0001-1301', 'Z104483034', 'InChI=1/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H', 'Vuo', 'Camyna', 'BBL027543', 'STK525157', 'DB-051701', 'Tioxolone', 'Tioxolone', '4991-65-5']	167.988115	1.56916	negative	mcebio	pluskal_mce_1D1_J4_id
SJDACOMXKWHBOW-UHFFFAOYSA-N	SJDACOMXKWHBOW	O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1	O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1	Oxyphenisatin	"['Oxyphenisatin', 'Oxyphenisatine', '125-13-3', '3,3-Bis(p-hydroxyphenyl)oxindole', 'Veripaque', 'Phenolisatin', 'Propellax', 'Recolon', 'Diphenolisatin', 'Isatinbisphenol', 'Hoscolax', 'Neodrast', 'Normalax', 'Critex', 'Isolax', 'Lavema', 'Dihydroxyphenoloxindol', ""4,4'-Dihydroxydiphenylisatin"", '3,3-Bis(4-hydroxyphenyl)oxindole', '3,3-Bis(p-hydroxyphenyl)-2-indolinone', '3,3-bis(4-hydroxyphenyl)indolin-2-one', '2H-Indol-2-one, 1,3-dihydro-3,3-bis(4-hydroxyphenyl)-', 'NSC 59814', '1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-2H-indol-2-one', 'Oxindole, 3,3-bis(p-hydroxyphenyl)-', '3,3-Bis(4-hydroxyphenyl)-oxindole', 'NSC-59814', '3BT0VQG2GQ', 'Oxiphenisatinum', 'DTXSID5044528', '2-INDOLINONE, 3,3-BIS(p-HYDROXYPHENYL)-', 'Oxyphenisatine (INN)', 'OXYPHENISATINE [INN]', 'Oxifenisatina [INN-Spanish]', 'Oxyphenisatinum [INN-Latin]', 'DTXCID3024528', 'Oxyphenisatinum', 'Oxifenisatina', 'Nourilax', 'Oxyphenisatine [INN:BAN]', 'CAS-125-13-3', 'EINECS 204-728-1', 'UNII-3BT0VQG2GQ', 'BRN 0286070', '3,3-bis(4-hydroxyphenyl)-1H-indol-2-one', 'Isaphen (TN)', '3,3-bis-(4-Hydroxyphenyl)-2(3H)-indolone', 'NCIOpen2_007896', '5-21-13-00398 (Beilstein Handbook Reference)', 'SCHEMBL239513', 'OXYPHENISATINE [MART.]', 'CHEMBL245807', 'SCHEMBL8777299', 'OXYPHENISATINE [WHO-DD]', 'CHEBI:135358', 'HY-B2102', 'NSC59814', 'Tox21_113927', 'Tox21_301931', 'MFCD00022794', 'ZB1280', '3,3-bis-(4-hydroxyphenyl)-oxindole', '2-Indolinone,3-bis(p-hydroxyphenyl)-', 'AKOS003628613', 'CS-6312', 'DB04823', 'NCGC00255866-01', 'NCGC00262932-01', 'AS-76819', 'FT-0614032', 'NS00005188', 'D08326', 'F85523', 'SR-01000196726', 'Q7116108', 'SR-01000196726-1', '2H-Indol-2-one,3-dihydro-3,3-bis(4-hydroxyphenyl)-', '3,3-Bis(4-hydroxyphenyl)-1,3-dihydro-2H-indol-2-one #', 'DB-080971', 'Oxyphenisatin', 'Oxyphenisatine', '125-13-3']"	317.105193	1.91474	positive	mcebio	pluskal_mce_1D1_J4_id
IMQSIXYSKPIGPD-YQRUMEKGSA-N	IMQSIXYSKPIGPD	CCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC1O	CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O	FILIPIN III	"['FILIPIN III', 'Filipin', 'Filimarisin', '11078-21-0', 'Filipine', '14-Deoxylagosin', '480-49-9', '15-Deoxylagosin', 'Filipina', 'Filipinum', '(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one', 'CHEBI:83267', 'NSC-3364', 'U-5956', 'Filipin (USAN)', ""1'-epi-filipin iv"", '(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one', ""1',26-dihydroxyfilipin"", 'NSC3364', 'NSC-38092', 'FILIPIN DERIVATIVE', 'CHEMBL252059', 'SCHEMBL17210465', 'HMS3649M19', 'HY-N6718', 'MFCD30742956', 'TK-336', 'AKOS032947194', 'Oxacyclooctacosane, filipin III deriv.', 'BF162726', 'CS-0099763', 'NS00122263', 'D04186', 'F82421', 'Q2073868', 'BRD-K91940914-001-01-5', '4,6,8,10,12,14,16,27-Octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one', 'Oxacyclooctacosa-17,19,21,23,25-pentaen-2-one, 4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-, (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-', 'Filipin complex', 'FILIPIN III', 'Filipin complex', '11078-21-0']"	654.397913	1.888	missing	mcebio	pluskal_mce_1D1_J4_id
KSUUMAWCGDNLFK-UHFFFAOYSA-N	KSUUMAWCGDNLFK	C=CCC(C(=O)NC(N)=O)C(C)C	C=CCC(C(=O)NC(N)=O)C(C)C	Apronal	['Apronal', 'APRONALIDE', 'Allylisopropylacetylurea', '528-92-7', 'Isodormid', 'Sedormid', 'ALLYL ISOPROPYL ACETYLUREA', 'N-carbamoyl-2-propan-2-ylpent-4-enamide', '(2-Isopropyl-4-pentenoyl)urea', 'Allylisopropylacetylcarbamide', 'Isopropylallylazetylkarbamid', 'Urea, (2-isopropyl-4-pentenoyl)-', 'N-(Aminocarbonyl)-2-(1-methylethyl)-4-pentenamide', 'Allylisopropylacetylurea;Apronalide', 'V18J24E25E', '4-Pentenamide, N-(aminocarbonyl)-2-(1-methylethyl)-', '(2-Isopropylpent-4-enoyl)urea', 'EINECS 208-443-3', 'Isopropylallylazetylkarbamid [German]', 'BRN 1775529', 'UNII-V18J24E25E', '[2-(propan-2-yl)pent-4-enoyl]urea', 'n-carbamoyl-2-isopropylpent-4-enamide', 'Allylisoprorylacetylurea', 'APRONALIDE [MI]', '(Allylisopropylacetyl)urea', 'APRONAL [WHO-DD]', '(+/-)-APRONALIDE', 'SCHEMBL662209', '(Allylisopropylacetyl)carbamide', 'CHEMBL509282', 'APRONALIDE, (+/-)-', 'KSUUMAWCGDNLFK-UHFFFAOYSA-', 'DTXSID00862125', 'CHEBI:134827', 'KSUUMAWCGDNLFK-UHFFFAOYSA-N', 'N-(2-Isopropyl-4-pentenoyl)urea', '2-Isopropyl-4-pentenoyl-harnstoff', 'Apronalide 1.0 mg/ml in Methanol', 'HY-B2177', 'MFCD00210239', 'N-(2-Isopropyl-4-pentenoyl)urea #', 's6450', 'AKOS006272745', 'N-Carbamoyl-2-isopropyl-4-pentenamide', 'CS-7723', 'DB13221', 'AS-58738', 'N-(aminocarbonyl)-2-isopropylpent-4-enamide', 'NS00042922', 'D03975', 'D88535', 'EN300-8092389', 'Q1095009', 'InChI=1/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)', 'Allylisopropylacethylurea', 'Allylisopropylacetylurea; Apronalide', 'Apronal', 'Apronal', '528-92-7']	184.121178	1.0296000000000003	missing	mcebio	pluskal_mce_1D1_J4_id
ZCTXEAQXZGPWFG-UHFFFAOYSA-N	ZCTXEAQXZGPWFG	O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO	O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO	Imidazolidinyl urea	"['Imidazolidinyl urea', 'IMIDUREA', '39236-46-9', ""1,1'-Methylenebis(3-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea)"", 'Germall 115', 'Imidurea [NF]', '1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoylamino]methyl]urea', ""Methanebis(N,N'-(5-ureido-2,4-diketotetrahydroimidazole)-N,N-dimethylol)"", 'MLS002154142', 'DTXSID2040151', 'CHEBI:51805', 'M629807ATL', 'Imidurea (NF)', 'NCGC00164388-01', 'SMR001233448', ""N',N'''-methanediylbis{1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}"", ""N,N''-methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)"", 'DTXCID0020151', 'Imidazolinidyl urea', '3-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1-[({[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoyl}amino)methyl]urea', 'C11H16N8O8', 'EINECS 254-372-6', 'UNII-M629807ATL', ""N,N''-Methylenebis(N'-(1-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)"", 'CAS-39236-46-9', 'MFCD00221482', 'IMIDUREA [II]', 'IMIDUREA [MI]', 'IMIDUREA [VANDF]', 'Prestwick0_001071', 'Prestwick1_001071', 'Prestwick2_001071', 'Prestwick3_001071', 'IMIDUREA [MART.]', 'IMIDUREA [USP-RS]', ""1,1'-Methylenebis(3-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)"", 'EC 254-372-6', ""Urea, N,N''-methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-"", 'SCHEMBL34461', 'BSPBio_001082', 'cid_38258', 'CHEMBL65433', 'SPBio_002991', 'BPBio1_001192', 'BDBM66981', 'HMS1571G04', 'HMS2098G04', 'HMS2230O16', 'HMS3369E04', 'HMS3715G04', 'IMIDAZOLIDINYL UREA [INCI]', 'IMIDAZOLIDINYL UREA [VANDF]', 'HY-B1158', 'Tox21_112112', 'Tox21_302325', 's5212', 'AKOS015895558', ""N,N''-Methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidin- yl)urea"", ""N,N''-Methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea)"", ""N,N'-Methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)"", ""N,N'-Methylenebis[N'-(3-hydroxymethyl-2,5-dioxo-4-imidazolidinyl)urea]"", ""N,N'-Methylenebis[N'-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-urea"", ""Urea, N,N''-methylenebis(N'-(1-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-"", 'CCG-221071', 'CS-4609', 'DB14075', 's10971', ""Urea, N,N''-methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidin- yl)-"", 'NCGC00179313-01', 'NCGC00179313-03', 'NCGC00179313-05', 'NCGC00255574-01', '1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]c', 'AS-15260', 'AB00514030', 'FT-0658132', 'I0665', 'NS00002748', 'D04513', 'EN300-19627076', 'SR-01000841816', 'Q2737856', 'SR-01000841816-2', 'Imidurea, United States Pharmacopeia (USP) Reference Standard', 'Imidurea, Pharmaceutical Secondary Standard; Certified Reference Material', 'N,N""-Methylenebis[N""-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]urea]', ""1,1'-METHYLENEBIS(3-(3-(HYDROXYMETHYL)-2,5-DIOXO-4-IMIDAZOLIDINYL)UREA"", '1-(2,5-diketo-3-methylol-imidazolidin-4-yl)-3-[[(2,5-diketo-3-methylol-imidazolidin-4-yl)carbamoylamino]methyl]urea', '1-[3-(hydroxymethyl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]carbamoylamino]methyl]urea', '1-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-3-[[[[[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]amino]-oxomethyl]amino]methyl]urea', '1-[3-(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]carbamoylamino]methyl]urea', ""N,N-methylenebis N'-1-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl urea"", 'Imidazolidinyl urea', 'Imidazolidinyl urea', '39236-46-9']"	388.109109	-4.802299999999996	missing	mcebio	pluskal_mce_1D1_J4_id
YVQVOQKFMFRVGR-VGOFMYFVSA-N	YVQVOQKFMFRVGR	O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1	O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	Furaltadone	['Furaltadone', '139-91-3', 'Nitrofurmethone', 'Altafur', 'Furazolin', 'Nitrofurmeton', 'Furmethanol', 'Ibifur', 'Furmethonol', 'Furmetonol', 'Medifuran', 'Nitraldone', 'Furasol', 'Valsyn', 'Altabactina', 'Furaltadon', 'Darifur', 'Otifuril', 'Sepsinol', 'Ultrafur', 'Unifur', 'Nitrofuraltadone', 'Valsyn water mix', 'Furazoline', 'Furaltadona', 'Furaltadonum', 'LEVOFURALTADONE', 'NF 260', 'F-150', '5-(Morpholinomethyl)-3-(((5-nitrofuran-2-yl)methylene)amino)oxazolidin-2-one', 'NSC-42388', '5-(Morpholinomethyl)-3-((5-nitrofurfurylidene)amino)oxazolidone', '5-Morpholinomethyl-3-(5-nitro-2-furfurylidine-amino)-2-oxazolidinone', '5X4V82ZN30', '5-(4-Morpholinomethyl)-3-(5-nitro-2-furfurylideneamino)-2-oxazolidinone', 'NSC42388', 'Furaltadone (INN)', '5-(morpholin-4-ylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one', 'Nitrofurmethonum', 'FURALTADONE [INN]', 'NF-602', '2-Oxazolidinone, 5-(morpholinomethyl)-3-((5-nitrofurfurylidene)amino)-', '5-(Morpholinomethyl)-3-((5-nitrofurfurylidene)amino)-2-oxazolidinone', '2-Oxazolidinone, 5-(4-morpholinylmethyl)-3-(((5-nitro-2-furanyl)methylene)amino)-', '2-Oxazolidinone, 5-(4-morpholinylmethyl)-3-[[(5-nitro-2-furanyl)methylene]amino]-', 'Valsyn (VAN)', '5-Morpholinomethyl-3-(5-nitrofurfurylideneamino)-2-oxazolidinone', 'Furaltadone [INN:BAN]', '5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone', 'Furaltadonum [INN-Latin]', '3795-88-8', 'Furaltadona [INN-Spanish]', 'NSC53270', 'CCRIS 1045', 'EINECS 205-384-5', 'NSC 42388', 'CHEBI:74803', 'BRN 0363627', 'UNII-5X4V82ZN30', '5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]oxazolidone', 'AI3-26829', 'SR-01000838850', 'NSC527986', '2-Oxazolidinone, 5-(morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-', 'Altafur (TN)', 'component of Altapen', 'FURALTADONE [MI]', 'Prestwick2_000764', 'Prestwick3_000764', '2-Oxazolidinone, (S)-,', '2-Oxazolidinone, (-)-,', 'SCHEMBL49268', 'BSPBio_000808', 'FURALTADONE [WHO-DD]', '4-27-00-05556 (Beilstein Handbook Reference)', 'Furaltadone (veterinary usage)', 'BPBio1_000890', 'CHEMBL1189513', 'component of Altapen (Salt/Mix)', 'HY-B1148A', 'YVQVOQKFMFRVGR-VGOFMYFVSA-N', 'HMS3264H17', 'Pharmakon1600-01505770', '5-(Morpholinomethyl)-3-((5-nitro-furfurylidene)amino)-2-oxazolidinone', 'BDBM50392858', 'NSC186663', 'NSC759242', '(+-)-5-(Morpholinomethyl)-3-((5-nitrofurfurylidene)amino)-2-oxazolidinone', 'AKOS015903869', 'CCG-214044', 'NSC-759242', 'SBI-0207021.P001', 'AB00514641', 'CS-0013615', 'D02510', 'AB00514641_02', 'AB00514641_03', 'Furaltadone, VETRANAL(TM), analytical standard', 'A807595', 'J-007333', 'SR-01000838850-3', 'BRD-A67514145-003-03-3', '5-(Morpholinomethyl)-3-((5-nitrofurfurylidene)amino)oxazolidone, (E)', '(+/-)-5-(MORPHOLINOMETHYL)-3-((5-NITROFURFURYLIDENE)AMINO)-2-OXAZOLIDINONE', '(.+/-.)-5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone', '2-Oxazolidinone, 5-(4-morpholinylmethyl)-3-[[(1E)-(5-nitro-2-furanyl)methylene]amino]-', '5-(4-Morpholinylmethyl)-3-([(5-nitro-2-furyl)methylidene]amino)-1,3-oxazolidin-2-one #', '5-(4-morpholinylmethyl)-3-[(E)-(5-nitro-2-furanyl)methylideneamino]-2-oxazolidinone', '5-(Morpholin-4-ylmethyl)-3-{[(1E)-(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one', '5-(morpholin-4-ylmethyl)-3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one', '5-(morpholinomethyl)-3-[(E)-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one', 'NSC-527986', '3759-92-0', 'Furaltadone (hydrochloride)', 'Furaltadone hydrochloride', 'Furaltadone HCl', 'NF-902 hydrochloride', 'Furasol hydrochloride', 'NF-269', '3031-51-4', '2818-22-6', '37Q02H7JT2', '5-Morpholinomethyl-3-(5-nitrofurfurylidine)amino-2-oxazolidinone hydrochloride', '2-Oxazolidinone,5-(4-morpholinylmethyl)-3-[[(5-nitro-2-furanyl)methylene]amino]-,monohydrochloride', '5-(morpholin-4-ylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride', 'DTXCID3025380', 'NSC-53270', 'NF-260', 'NSC 53270', 'DTXSID5045380', 'UNII-37Q02H7JT2', 'CCRIS 1041', 'l-5-Morpholinomethyl-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone.HCl', 'EINECS 223-169-4', 'NCGC00016638-01', 'CAS-3759-92-0', '2-Oxazolidinone, 5-(morpholinomethyl)-3-((5-nitrofurfurylidene)amino)-, L-, monohydrochloride', 'levo-5-(Morpholinomethyl)-3-((5-nitrofurfurylidene)amino)-2-oxazolidinone hydrochloride', 'CHEMBL538843', 'HY-B1148', 'Tox21_110538', 'MFCD00058201', 's4203', 'AKOS015961018', 'Tox21_110538_1', 'CCG-220764', 'CS-4752', '2-Oxazolidinone, 5-(morpholinomethyl)-3-((5-nitrofurfurylidene)amino)-, monohydrochloride', 'FURALTADONE HYDROCHLORIDE [MART.]', 'NCGC00179424-04', '2-Oxazolidinone, 5-(4-morpholinylmethyl)-3-(((5-nitro-2-furanyl)methylene)amino)-, monohydrochloride', 'AC-12742', 'AS-74680', 'FURALTADONE HYDROCHLORIDE [WHO-DD]', 'A823790', 'SR-01000838850-2', 'W-106526', 'Furaltadone hydrochloride, Antibiotic for Culture Media Use Only', '5-(Morpholinomethyl)-3-(((5-nitro-2-furyl)methylene)amino)oxazolidine-2-one hydrochloride', '5-(Morpholinomethyl)-3-(((5-nitrofuran-2-yl)methylene)amino)oxazolidin-2-one hydrochloride', '5-Morpholinomethyl-3-(5-Nitrofurfurylideneamino)-2-Oxazolidinone Hydrochloride', '(E)-5-(Morpholinomethyl)-3-(((5-nitrofuran-2-yl)methylene)amino)oxazolidin-2-one hydrochloride', '2-oxazolidinone, 5-(4-morpholinylmethyl)-3-[[(5-nitro-2-furanyl)methylene]amino]-, hydrochloride (1:1)', '5-[(morpholin-4-yl)methyl]-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one hydrochloride', 'Altafur (hydrochloride)', 'Furaltadone', 'Furaltadone (hydrochloride)', '3759-92-0']	324.106984	0.2393800000000003	positive	mcebio	pluskal_mce_1D1_J4_id
QRYRORQUOLYVBU-VBKZILBWSA-N	QRYRORQUOLYVBU	CC(C)c1c(O)c(O)c2c(c1)CCC1C(C)(C)CCCC21C(=O)O	CC(C)c1c(O)c(O)c2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C(=O)O	Carnosic acid	['Carnosic acid', '3650-09-7', 'Salvin', 'LI791SXT24', 'CHEBI:65585', '139236-75-2', 'UNII-LI791SXT24', '11,12-dihydroxyabieta-8,11,13-trien-20-oic acid', 'MFCD02259459', 'NSC694080', '(4aR,10aS)-5,6-Dihydroxy-7-isopropyl-1,1-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic Acid', '11,12-dihydroxy-13-isopropylpodocarpa-8,11,13-trien-17-oic acid', '(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-4a(2H)-carboxylic acid', '4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,10aS)-rel-', '4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR-trans)-', 'RoseOx', 'CARNOSIC ACID (USP-RS)', 'CARNOSIC ACID [USP-RS]', 'Podocarpa-8,11,13-trien-17-oic acid, 11,12-dihydroxy-13-isopropyl-', '(4AR,10AS)-1,3,4,9,10,10A-HEXAHYDRO-5,6-DIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-4A(2H)-PHENANTHRENECARBOXYLIC ACID', 'Rosamox', 'Carnosic-acid', 'Carsonic acid', 'Carnosic  acid', 'Deoxypicrosalvinic acid', 'UPCMLD-DP056', 'CARNOSIC ACID [MI]', 'CARNOSIC ACID [INCI]', 'CHEMBL484853', 'SCHEMBL9923661', 'UPCMLD-DP056:001', 'DTXSID20904450', 'QRYRORQUOLYVBU-VBKZILBWSA-N', 'BCPP000299', 'Carnosic acid, analytical standard', 'HY-N0644', 'BDBM50371232', 's3838', 'AKOS015901362', 'AC-6030', 'BCP9000491', 'CCG-207954', 'NSC-694080', 'SMP2_000204', 'NCGC00161623-01', '(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid', '1ST40209', 'AS-31052', 'NCI60_033653', 'BCP0726000155', 'C2488', 'C3477', 'CS-0009671', 'NS00124779', 'C21818', 'CARNOSIC ACID (CONSTITUENT OF ROSEMARY)', 'A918580', 'Q412827', 'SR-05000002202', 'SR-05000002202-2', 'CARNOSIC ACID (CONSTITUENT OF ROSEMARY) [DSC]', 'Carnosic acid, primary pharmaceutical reference standard', 'Carnosic acid from Rosmarinus officinalis, >=91%, powder', 'Carnosic acid, United States Pharmacopeia (USP) Reference Standard', '(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylicacid', 'Carnosicacid', 'Carnosic acid', 'Carnosic acid', '3650-09-7']	332.198759	3.227150000000001	missing	mcebio	pluskal_mce_1D1_J4_id
WZUODJNEIXSNEU-UHFFFAOYSA-N	WZUODJNEIXSNEU	COc1cc(O)c(C=O)cc1	COc1cc(O)c(C=O)cc1	2-Hydroxy-4-methoxybenzaldehyde	['2-Hydroxy-4-methoxybenzaldehyde', '673-22-3', '4-Methoxysalicylaldehyde', 'Benzaldehyde, 2-hydroxy-4-methoxy-', 'o-Hydroxy-p-methoxybenzaldehyde', '4-Methoxysalicyaldehyde', '2-Hydroxy-4-methoxy-benzaldehyde', 'p-Anisaldehyde, 2-hydroxy-', 'Salicylaldehyde, 4-methoxy-', '2-Formyl-5-methoxyphenol', '2-Hydroxy-p-anisaldehyde', 'MFCD00003327', 'CHEMBL350966', '4-methoxy-2-hydroxybenzaldehyde', '2N395P88LW', 'NSC-155334', 'EINECS 211-604-0', 'NSC 155334', 'BRN 1072443', 'UNII-2N395P88LW', 'AI3-38507', '2-hydroxyanisaldehyde', '4-o-Methylresorcylaldehyde', '2-hydroxy4methoxybenzaldehyde', 'ghl.PD_Mitscher_leg0.298', '4-08-00-01754 (Beilstein Handbook Reference)', '4-Methoxysalicylaldehyde,(S)', 'SCHEMBL133876', '2-hydroxy-4methoxybenzaldehyde', '2-Hydroxy-4-methoxybenazldehyde', '4-methoxy-6-hydroxybenzaldehyde', 'DTXSID1060970', 'FEMA NO. 4435', '2-hydroxyl-4-methoxybenzaldehyde', '4-METHOXY SALICYLAIDEHYDE', '2-hydroxy-4-methoxy benzaldehyde', '4-methoxy-2-hydroxy-benzaldehyde', 'CHEBI:183274', 'CS-D1182', 'HY-N0445', 'BDBM50139368', 'CL8285', 'NSC155334', 's5156', 'AKOS000112553', '2-Hydroxy-4-methoxybenzaldehyde, 98%', 'CCG-266224', 'PS-3237', 'AC-24065', 'BP-11480', 'PD088138', 'SY012932', 'AM20060850', 'FT-0602352', 'H0699', 'NS00022648', 'EN300-24375', 'A835710', 'W-104720', 'Q15634116', 'Z188964138', 'InChI=1/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H', 'ACT00666', 'STL195538', 'DB-021178', '2-Hydroxy-4-methoxybenzaldehyde', '2-Hydroxy-4-methoxybenzaldehyde', '673-22-3']	152.047344	0.2337699999999999	missing	mcebio	pluskal_mce_1D1_J4_id
WJOHZNCJWYWUJD-IUGZLZTKSA-N	WJOHZNCJWYWUJD	CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	fluocinonide	"['fluocinonide', '356-12-7', 'Lidex', 'Fluocinolide', 'Fluocinolone acetonide acetate', 'Vanos', 'Fluocinolide acetate', 'Fluonex', 'Lonide', 'LIDEX-E', 'Lidex E', 'Fluocinonide Emulsified Base', 'Fluocinonido', 'Fluocinonidum', 'Metosyn', 'Fluocinonidum [INN-Latin]', 'Fluocinolone acetonide 21-acetate', 'Fluocinonido [INN-Spanish]', 'Bestasone', 'Biscosal', 'Cortalar', 'Straderm', 'Topsymin', 'Synalar acetate', 'UNII-2W4A77YPAN', 'EINECS 206-597-6', '2W4A77YPAN', 'Fluocinonide(Vanos)', 'NSC 101791', 'DTXSID8045307', 'Lyderm', '6alpha,9-Difluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, cyclic 16,17-acetal with acetone, 21-acetate', 'NSC-101791', 'MLS000028476', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-', 'DTXCID6025307', 'Fluocinonide FAPG', 'Pregna-1,4-diene-3,20-dione, 6-alpha, 9-difluoro-11-beta,16-alpha,17,21-tetrahydroxy-, cyclic17-acetal with acetone, 21-acetate', 'Pregna-1,4-diene-3,20-dione, 6alpha,9-difluoro-11beta,16alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone, 21-acetate', 'Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-6,9-difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(6a,11b,16a)-', 'Fluocinonide [USAN:USP:INN:BAN:JAN]', 'SMR000058331', 'Fluocinonidum (INN-Latin)', 'Fluocinonido (INN-Spanish)', 'FLUOCINONIDE (MART.)', 'FLUOCINONIDE [MART.]', 'FLUOCINONIDE (USP-RS)', 'FLUOCINONIDE [USP-RS]', 'FLUOCINONIDE (USP IMPURITY)', 'FLUOCINONIDE [USP IMPURITY]', 'Fluocinonide [USAN:BAN:INN:JAN]', 'Fluocinonide (USAN:USP:INN:BAN:JAN)', '2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl acetate', 'FAPG, Fluocinonide', 'Vanos (TN)', 'Fluocinonide, micronised', 'LIDEX (TN)', 'Fluocinonida', 'Fluoxiv', 'Fluocinol Pak', 'Fluovix Plus', 'Fluocinonide Gel', 'NSC101791', 'Fluocinolone Acetonide 21 Acetate', 'NCGC00016436-01', 'Acetonide 21-Acetate, Fluocinolone', 'CAS-356-12-7', 'Prestwick_1066', 'Fluocinonide (Vanos)', 'Opera_ID_1780', 'Prestwick0_000774', 'Prestwick1_000774', 'Prestwick2_000774', 'Prestwick3_000774', 'FLUOCINONIDE [MI]', 'FLUOCINONIDE [INN]', 'FLUOCINONIDE [JAN]', 'FLUOCINONIDE [USAN]', 'SCHEMBL4262', 'CHEMBL1501', 'FLUOCINONIDE [VANDF]', 'BSPBio_000848', 'FLUOCINONIDE [WHO-DD]', 'SPBio_002787', 'BPBio1_000934', 'CHEBI:5109', 'GTPL7078', 'Fluocinonide (JP17/USP/INN)', 'C05AA11', 'D07AC08', 'Fluocinonide, >=98% (HPLC)', 'FLUOCINONIDE [ORANGE BOOK]', 'HMS1570K10', 'HMS2097K10', 'HMS2234H04', 'HMS3259N05', 'HMS3714K10', 'HY-B0485', 'PREGNA-1,4-DIENE-3,20-DIONE, 21-(ACETYLOXY)-6,9-DIFLUORO-11-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (6.ALPHA.,11.BETA.,16.ALPHA.)-', 'Tox21_110438', 'MFCD00079302', 's2608', 'AKOS015896516', 'Tox21_110438_1', 'AC-2071', 'BCP9000697', 'CCG-220774', 'DB01047', 'NC00621', 'NCGC00022398-03', 'NCGC00022398-05', '(6ALPHA,11BETA,16ALPHA)-21-(ACETYLOXY)-6,9-DIFLUORO-11-HYDROXY-16,17-[(1-METHYLETHYLIDENE)BIS(OXY)]-PREGNA-1,4-DIENE-3,20-DIONE', 'BS-17093', 'Fluocinonide Topical Solution USP, 0.05%', 'NS00001330', 'C07007', 'D00325', 'EN300-19736975', 'SR-01000003097', 'Q5462791', 'SR-01000003097-3', 'W-106660', 'BRD-K57886322-001-03-4', 'BRD-K57886322-001-12-5', 'FLUOCINOLONE ACETONIDE IMPURITY M [EP IMPURITY]', 'fluocinonide cream, silicone roll, self-adhesive wrap', 'Fluocinonide 0.1% 120gm Cream, 100% Soft Silicone Roll', 'Fluocinonide, United States Pharmacopeia (USP) Reference Standard', '(6alpha,11beta,16alpha)-21-(Acetyloxy)-6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))pregna-1,4-diene-3,20-dione', ""2-((2S,6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS)-2,6b-difluoro-7-hydroxy-6a,8a,10,10-tetramethyl-4-oxo-1,2,4,6a,6b,7,8,8a,11a,12,12a,12b-dodecahydro-8bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl)-2-oxoethyl acetate"", '6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha,17-(1-methylethylidenedioxy)pregna-1,4-diene-3,20-dione  21-acetate', 'Topsyn', 'C26H32F2O7', 'fluocinonide', 'Fluocinonide', '356-12-7']"	494.21161	2.937600000000001	both	mcebio	pluskal_mce_1D1_J5_id
SMDHCQAYESWHAE-UHFFFAOYSA-N	SMDHCQAYESWHAE	CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	benfluralin	['benfluralin', '1861-40-1', 'Bethrodine', 'Balan', 'BENEFIN', 'Benfluraline', 'Balfin', 'Banafine', 'Benalan', 'Benefex', 'Benephin', 'Binnell', 'Bonalan', 'Carpidor', 'Flubalex', 'Emblem', 'Quilan', 'N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline', 'Blulan', 'EL-110', 'N-Butyl-2,6-dinitro-N-ethyl-4-trifluoromethylaniline', 'N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine', 'N-Butyl-N-ethyl-2,6-dinitro-4-trifluoromethylaniline', 'Benzenamine, N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)-', 'L 54521', 'N-Butyl-N-ethyl-alpha,alpha,alpha-trifluoro-2,6-dinitro-p-toluidine', 'DTXSID3023899', '28224BUY6R', 'alpha,alpha,alpha-Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine', 'p-Toluidine, N-butyl-N-ethyl-.alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-', 'DTXCID203899', 'Caswell No. 130', 'Benefin [WITHDRAWN]', 'Benfluralin [BSI:ISO]', 'Benfluraline [ISO-French]', 'CAS-1861-40-1', 'Benfluralin [ISO]', 'HSDB 407', 'EINECS 217-465-2', 'EPA Pesticide Chemical Code 084301', 'BRN 2821329', 'UNII-28224BUY6R', 'CCRIS 9242', 'Spectrum_001829', 'N-Butyl N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzeneamine', 'SpecPlus_000430', 'BENFLURALIN [MI]', 'Spectrum2_001883', 'Spectrum3_000825', 'Spectrum4_000665', 'Spectrum5_001962', 'BENFLURALIN [HSDB]', 'SCHEMBL55008', 'BSPBio_002349', 'KBioGR_001069', 'KBioSS_002334', 'SPECTRUM330033', 'DivK1c_006526', 'SPBio_001786', 'CHEMBL1256668', 'KBio1_001470', 'KBio2_002331', 'KBio2_004899', 'KBio2_007467', 'KBio3_001849', 'CHEBI:132878', 'HY-B2045', 'Tox21_202270', 'Tox21_300774', 'CCG-39421', 'p-Toluidine, N-butyl-N-ethyl-alpha,alpha,alpha-trifluoro-2,6-dinitro-', 'AKOS015890700', 'NCGC00094527-01', 'NCGC00094527-02', 'NCGC00094527-03', 'NCGC00094527-04', 'NCGC00094527-05', 'NCGC00094527-06', 'NCGC00094527-07', 'NCGC00254678-01', 'NCGC00259819-01', 'AS-56321', 'CS-0014140', 'FT-0603576', 'NS00005161', 'Benfluralin, PESTANAL(R), analytical standard', 'C21273', 'Q421520', 'J-011946', 'N-n-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline', '.alpha.,.alpha.,.alpha.-Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine', 'N-Butyl-N-ethyl-.alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-p-toluidine', 'DB-044582', 'benfluralin', 'Benfluralin', '1861-40-1']	335.109291	2.9516600000000013	missing	mcebio	pluskal_mce_1D1_J5_id
FSKFPVLPFLJRQB-UHFFFAOYSA-N	FSKFPVLPFLJRQB	Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1	Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1	tolperisone	"['tolperisone', '728-88-1', 'Mydeton', 'Mydocalm', 'Mideton', 'Menopatol', 'Atmosgen (free base)', 'Besnoline (free base)', 'Roystajin (free base)', '2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one', ""2,4'-Dimethyl-3-piperidinopropiophenone"", 'Tolperisone free base', '2-Methyl-3-piperidino-1-p-tolylpropan-1-one', '1-Piperidino-2-methyl-3-(p-tolyl)-3-propanone', '2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone', 'NSC 107321', '1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-', ""Propiophenone, 2,4'-dimethyl-3-piperidino-"", 'F5EOM0LD8E', 'NSC-107321', 'N-553 FREE BASE', '2-Methyl-3-(piperidin-1-yl)-1-(p-tolyl)propan-1-one', 'Mydetone', 'N-553 [AS HYDROCHLORIDE]', 'Tolperisone (INN)', 'tolperison', '2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one', 'TOLPERISONE [INN]', 'Tolperisona', 'Tolperisonum', 'dl-Tolperisone', 'Tolperisone [INN:BAN]', 'Tolperisonum [INN-Latin]', 'Tolperisona [INN-Spanish]', 'EINECS 211-976-4', 'UNII-F5EOM0LD8E', 'BRN 1285666', 'Musclex (TN)', 'Spectrum_001960', 'TOLPERISONE [MI]', 'Spectrum2_000851', 'Spectrum3_001743', 'Spectrum4_000276', 'Spectrum5_001115', 'BSPBio_003446', 'KBioGR_000772', 'KBioSS_002514', 'TOLPERISONE [WHO-DD]', '5-20-02-00357 (Beilstein Handbook Reference)', 'DivK1c_000288', 'SCHEMBL148499', 'SPBio_000861', 'CHEMBL1076211', 'DTXSID8023686', 'BCBcMAP01_000036', 'CHEBI:93835', 'FSKFPVLPFLJRQB-UHFFFAOYSA-', 'KBio1_000288', 'KBio2_002506', 'KBio2_005074', 'KBio2_007642', 'KBio3_002666', 'NINDS_000288', 'BDBM442744', 'WLN: T6NTJ A1Y1&VR D1', 'NSC107321', 'AKOS000281128', 'AKOS022350563', 'DB06264', 'IDI1_000288', 'NCGC00178060-01', 'NCGC00178060-04', ""Propiophenone,4'-dimethyl-3-piperidino-"", 'AC-12150', 'SBI-0051686.P002', 'NS00001186', 'A19106', 'D08617', 'AB00053613_02', 'AB00053613_03', 'Q369648', 'W-104475', '2-methyl-3-(piperidin-1-yl)-1-p-tolylpropan-1-one', 'BRD-A27732521-003-02-6', '2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone #', '2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one hydrochloride', 'InChI=1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3', 'STL483404', '3644-61-9', 'Tolperisone (hydrochloride)', 'Tolperisone hydrochloride', 'Tolperisone HCl', 'Midocalm', 'Muscalm', ""2,4'-Dimethyl-3-piperidinopropiophenone hydrochloride"", '2-Methyl-3-piperidino-1-p-tolylpropan-1-one hydrochloride', 'Tolperisone hydrochloride [JAN]', '2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride', 'N-553', '2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-Propanone hydrochloride', '3644-61-9 (HCl)', '8Z075K2TIG', 'DTXSID2045868', '1-Piperidino-2-methyl-3-(p-tolyl)-3-propanone hydrochloride', 'NCGC00094929-01', 'DTXCID0025868', 'Arantoick', 'Atmosgen', 'Besnoline', 'Isocalm', 'Kineorl', 'Metosomin', 'Abbsa', '2-methyl-3-(piperidin-1-yl)-1-p-tolylpropan-1-one hydrochloride', '2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride', 'CAS-3644-61-9', 'Tolperisonehydrochloride', 'EINECS 222-876-5', 'AV 650', 'UNII-8Z075K2TIG', 'Muscalm (TN)', '1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, hydrochloride', 'MFCD00058211', 'BIOCALM', 'MINACALM', 'NAISMERITIN', 'TOLFREE', 'TOLISARTINE', 'TOLPIDOL', 'NCGC00182078-02', 'MLS004773941', 'SCHEMBL872770', 'SPECTRUM1501194', ""2,4'-Dimethyl-3-piperidino-propiophenone Hydrochloride"", 'CHEMBL1395150', 'CHEBI:32244', ""Propiophenone, 2,4'-dimethyl-3-piperidino-, hydrochloride"", 'Tolperisone hydrochloride (JP17)', 'HMS1921P09', 'Pharmakon1600-01501194', 'HY-B1139', 'Tox21_111360', 'Tox21_113139', 'CCG-40311', 'NSC757872', 's4200', 'TOLPERISONE HYDROCHLORIDE [MI]', '2-Methyl-1-(4-methylphenyl)-3-(1-piperidyl)propan-1-one hydrochloride', 'AKOS005167032', 'Tox21_111360_1', 'AC-4685', 'CS-4744', 'NCGC00094929-02', 'NCGC00178060-03', 'TOLPERISONE HYDROCHLORIDE [MART.]', 'AS-12472', 'BP-10588', 'SMR003500666', 'TOLPERISONE HYDROCHLORIDE [WHO-DD]', 'FT-0603642', 'FT-0675274', 'SW219278-1', 'T1319', 'A18694', 'D01507', 'H12066', 'SR-01000872774', 'Tolperisone hydrochloride, >=98% (HPLC), solid', 'SR-01000872774-1', 'W-106614', 'Q27271220', 'F9995-4198', '2-Methyl-3-(piperidin-1-yl)-1-(p-tolyl)propan-1-one hydrochloride', '1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, hydrochloride (1:1)', 'tolperisone', 'Tolperisone (hydrochloride)', '3644-61-9']"	245.177964	3.190300000000001	missing	mcebio	pluskal_mce_1D1_J5_id
COYBRKAVBMYYSF-UHFFFAOYSA-N	COYBRKAVBMYYSF	CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1	CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1	Cloquintocet-mexyl	['Cloquintocet-mexyl', '99607-70-2', '2-Heptyl 2-(5-Chloro-8-quinolinyloxy)acetate', 'Cloquintocet-mexyl [ISO]', 'cloquintocet-1-methylhexyl ester', 'heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate', 'Cloquintocet mexyl', 'Heptan-2-yl 2-((5-chloroquinolin-8-yl)oxy)acetate', 'DTXSID3041794', 'Acetic acid, [(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester', '99W15EH2M3', 'heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate', 'MFCD01632329', '(RS)-1-methylhexyl (5-chloroquinolin-8-yloxy)acetate', '1-methylhexyl 2-[(5-chloro-8-quinolinyl)oxy]acetate', 'Cloquintocet-1-methylhexyl ester 10 microg/mL in Acetonitrile', 'Acetic acid, ((5-chloro-8-quinolinyl)oxy)-, 1-methylhexyl ester', 'Acetic acid, 2-((5-chloro-8-quinolinyl)oxy)-, 1-methylhexyl ester', '[(1S)-1-methylhexyl] 2-[(5-chloro-8-quinolyl)oxy]acetate', 'UNII-99W15EH2M3', 'Cloquintocetmexyl', 'EC 619-447-3', 'heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate', 'SCHEMBL96159', 'CLOQUINTOCET-MEXYL [MI]', 'CHEMBL3185510', 'DTXCID1021794', 'CHEBI:143155', '(+/-)-CLOQUINTOCET-MEXYL', 'BCP14267', 'HY-B2024', 'Tox21_301561', 'AKOS005082550', 'CLOQUINTOCET-MEXYL, (+/-)-', '1J-317S', 'AC-9079', 'CGA-185072', 'CS-5215', 'CLOQUINTOCET 1-METHYLHEXYL ESTER', 'NCGC00255554-01', 'SY036320', 'CAS-99607-70-2', 'C2682', 'FT-0642401', 'NS00000113', '2-Heptyl2-(5-Chloro-8-quinolinyloxy)acetate', 'H11935', '2-Heptyl 2-[(5-Chloroquinolin-8-yl)oxy]acetate', 'A846051', 'heptan-2-yl 2-(5-chloroquinolin-8-yloxy)acetate', 'J-521430', 'Q2979582', 'Cloquintocet-mexyl, PESTANAL(R), analytical standard', '(RS)-1-Methylhexyl (5-chloroquinolin-8-yloxy) acetate', '2-[(5-Chloroquinolin-8-yl)oxy]acetic Acid 2-Heptyl Ester', 'Cloquintocet mexyl; 1-Methylhexyl (5-chloroquinolin-8-yloxy)acetate', '1-Methylhexyl (5-chloroquinolin-8-yloxy)acetate', 'DB-057792', 'Cloquintocet-mexyl', 'Cloquintocet-mexyl', '99607-70-2']	335.128821	3.8881700000000032	positive	mcebio	pluskal_mce_1D1_J5_id
CFOYWRHIYXMDOT-UHFFFAOYSA-N	CFOYWRHIYXMDOT	CCOC(=O)n1ccn(C)c1=S	CCOC(=O)n1ccn(C)c1=S	Carbimazole	['Carbimazole', '22232-54-8', 'Athyromazole', 'Carbimazol', 'Carbethoxymethimazole', 'Neomercazole', 'Carbinazole', 'Basolest', 'Thyrostat', 'Neo-Thyreostat', 'Atirozidina', 'Carbimazolum', 'Carbotiroid', 'Mertiran', 'Carbimazol spofa', 'Neo-Tireol', 'TYRAZOL', 'Carbimazolum [INN-Latin]', 'Ethyl 3-methyl-2-thioimidazoline-1-carboxylate', 'Carbimazol henning', 'Carbimazol [INN-Spanish, French]', '1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-, ethyl ester', 'Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate', 'CHEBI:617099', '1-Ethoxycarbonyl-3-methyl-2-thioimidazol', 'EINECS 244-854-4', 'Carbimazole (INN)', 'NSC-758966', 'UNII-8KQ660G60G', 'BRN 0144339', '3-Methyl-2-thioxo-4-imidazoline-1-carboxylic acid ethyl ester', 'CG1', 'DTXSID9022736', 'Neo-Mercazole', '4-Imidazoline-1-carboxylic acid, 3-methyl-2-thioxo-, ethyl ester', '8KQ660G60G', 'MFCD00027421', '1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo, ethyl ester', 'CHEMBL508102', 'DTXCID902736', 'Ethyl 3-methyl-2-thionoimidazoline-1-carboxylate', '4-24-00-00064 (Beilstein Handbook Reference)', 'NSC 758966', 'NCGC00016760-01', 'CAS-22232-54-8', 'CARBIMAZOLE [INN]', 'Carbimazolum (INN-Latin)', 'CARBIMAZOLE (MART.)', 'CARBIMAZOLE [MART.]', '3-METHYL-2-THIOI-MIDAZOLINE-1-CARBOXYLATE', '1-Ethoxycarbonyl-3-methyl-2-thioxo-4-imidazoline', 'Carbimazole [INN:BAN:DCF]', 'Carbimazol (INN-Spanish, French)', 'CARBIMAZOLE (EP MONOGRAPH)', 'CARBIMAZOLE [EP MONOGRAPH]', 'ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate', 'SR-01000872660', 'Carbimazol henning (TN)', 'Carbimazolo', 'Prestwick_788', 'ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate', 'Fenobucarb Bassa BPMC', 'CARBIMAZOLE [MI]', 'Prestwick0_000439', 'Prestwick1_000439', 'Prestwick2_000439', 'Prestwick3_000439', 'Spectrum2_001251', 'Spectrum3_001968', 'Epitope ID:116890', 'SCHEMBL44211', 'BSPBio_000458', 'BSPBio_003568', 'CARBIMAZOLE [WHO-DD]', 'MLS004734638', 'SPECTRUM1505323', 'SPBio_001182', 'SPBio_002397', 'BPBio1_000504', 'KBio3_002918', 'H03BB01', 'CFOYWRHIYXMDOT-UHFFFAOYSA-N', 'HMS1569G20', 'HMS1922D12', 'HMS2096G20', 'HMS3652G04', 'HMS3713G20', 'Pharmakon1600-01505323', 'BCP12935', 'HY-B0558', 'Tox21_110596', 'Tox21_302320', 'BDBM50275889', 'CCG-39106', 'NSC758966', 's4048', 'AKOS001647527', 'Tox21_110596_1', 'AC-8348', 'AM84794', 'DB00389', 'NCGC00016760-02', 'NCGC00016760-03', 'NCGC00016760-04', 'NCGC00016760-05', 'NCGC00016760-08', 'NCGC00095167-01', 'NCGC00095167-02', 'NCGC00177988-01', 'NCGC00177988-02', 'NCGC00255133-01', 'AS-13267', 'BE164282', 'SMR001233183', 'SBI-0207026.P001', 'FT-0602919', 'NS00005246', 'SW196926-3', 'C07615', 'C74138', 'D07616', 'EN300-7816879', 'A816030', 'Q414013', 'SR-01000872660-1', 'SR-01000872660-2', 'W-107493', 'BRD-K87156652-001-05-1', 'BRD-K87156652-001-06-9', 'ethyl 3-methyl-2-thioxo-imidazole-1-carboxylate;Carbimazole', 'Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate #', 'Carbimazole 3-Methyl-2-thionoimidazoline-1-carboxylic acid ethyl ester', 'Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate, AldrichCPR', 'A16427', 'Carbimazole', 'Carbimazole', '22232-54-8']	186.046299	1.56069	positive	mcebio	pluskal_mce_1D1_J5_id
VIKNJXKGJWUCNN-XGXHKTLJSA-N	VIKNJXKGJWUCNN	C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	norethindrone	['norethindrone', 'Norethisterone', '68-22-4', 'Norethisteron', 'Micronor', '19-Norethisterone', 'Norlutin', 'Anovule', 'Camila', 'Gestest', 'Noriday', 'Utovlan', 'Primolut-N', 'Micronovum', 'Norethynodrone', 'Conludag', 'Norcolut', 'Norluten', 'Triella', 'Mini-pill', 'Noresthisterone', 'Norethisteronum', 'Norethyndron', 'Conludaf', 'Micronett', 'Mini-Pe', 'Noralutin', 'Norgestin', 'Norluton', 'Proluteasi', 'Norfor', 'Utovlar', 'Norpregneninlone', 'Norpregneninolone', '19-Nor-ethindrone', 'Nor-QD', 'Ethinylnortestosterone', 'Norethynodron', 'Noretisterona', 'Anovulatorio', 'Ciclovulan', 'Estrinor', 'Microneth', 'Norethadrone', 'Synphase', 'Genora', 'Nelova', 'Nodiol', 'Milli', 'Noraethisteronum', 'Norpregneninotone', 'Ethynylnortestosterone', '17alpha-Ethynyl-19-nortestosterone', 'Synphasic 28', 'Brevinor 21', 'Brevinor 28', 'Trinovum 21', 'Errin', 'Menzol', 'Noriday 28', '19-Nor-17alpha-ethynyltestosterone', 'Jenest-28', 'Ethynylmortestosterone', 'Brevinor-1 21', 'Brevinor-1 28', 'Ovysmen 1 35', 'Ortho-Novum 1 35', 'Ortho-Novum 1 50', 'Anhydrohydroxynorprogesterone', 'Noretisterone', 'Ortho-Novum 7 7 7', 'Ovysmen 0.5 35', 'Ortho 1 35', '19-Norethinyltestosterone', 'Ortho 7 7 7', '17alpha-Ethinyl-19-nortestosterone', 'Primolut N', 'Minovlar', '17alpha-Ethynyl-4-estren-17-ol-3-one', '19-Nor-17-ethinyltestosterone', '17-alpha-Ethynyl-19-nortestosterone', '19-Nor-17-alpha-ethynyltestosterone', 'Ethinyl-19-nortestosterone', 'Normapause', '17alpha-Ethinylestra-4-en-17beta-ol-3-one', 'Norethisteronum [INN-Latin]', 'Noretisterona [INN-Spanish]', 'NSC-9564', '17-Hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one', '17beta-Hydroxy-19-norpregn-4-en-20-yn-3-one', '17-alpha-Ethynyl-4-estren-17-ol-3-one', '19-Norethindrone', '19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one', '17alpha-Ethynyl-17-hydroxy-4-estren-3-one', '19-Nor-17alpa-ethynyltestosterone', 'Norethindrone (USP)', '19-nor-17alpha-Ethynylandrosten-17beta-ol-3-one', 'CCRIS 484', '4-Estren-17alpha-ethynyl-17beta-ol-3-one', '17alpha-Ethynyl-19-norandrost-4-en-17beta-ol-3-one', 'Activella', 'N.E.E.', '17-alpha-Ethynyl-17-hydroxy-4-estren-3-one', 'SC 4640', 'HSDB 3370', '17alpha-Ethynyl-17beta-hydroxy-19-norandrost-4-en-3-one', '17-beta-Hydroxy-19-norpregn-4-en-20-yn-3-one', '19-Nortestosterone, 17-ethynyl-', 'Nor-Q.D.', '17-ethynyl-17beta-hydroxyestr-4-en-3-one', '19-Nor-17-alpha-ethynylandrosten-17-beta-ol-3-one', 'EINECS 200-681-6', '17-alpha-Ethynyl-19-norandrost-4-en-17-beta-ol-3-one', '17-Hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one', 'UNII-T18F433X4S', '19-Nor-17-alpha-ethynyl-17-beta-hydroxy-4-androsten-3-one', 'BRN 1915671', 'CHEBI:7627', 'Norethindrone [USP]', 'DTXSID9023380', 'Norethisterone [INN]', 'AI3-26422', '17alpha-Ethynyl-19-nor-4-androsten-17beta-ol-3-one', 'T18F433X4S', '(17-alpha)-17-Hydroxy-19-norpregn-4-en-20-yn-3-one', 'Norethindrone (Standard)', '17-alpha-Ethinylestra-4-en-17-beta-ol-3-one', 'Gencept', 'Norethin', 'Estr-4-en-3-one, 17alpha-ethynyl-17-hydroxy-', 'SC-4640', 'CHEMBL1162', 'Combipatch', 'Norcept-E', 'MLS001163874', '17-alpha-19-Norpregn-4-en-20-yn-3-one, 17-hydroxy-', '19-Nor-17alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-', 'DTXCID303380', '17-alpha-Ethynyl-17-beta-hydroxy-19-norandrost-4-en-3-one', 'EC 200-681-6', 'Tri-Norinyl', 'Noretisterone [DCIT]', 'NORINYL COMPONENT NORETHINDRONE', 'VYFEMLA COMPONENT NORETHINDRONE', 'ARANELLE COMPONENT NORETHINDRONE', 'BREVICON COMPONENT NORETHINDRONE', 'TAYTULLA COMPONENT NORETHINDRONE', '(17alpha)-17-hydroxy-19-norpregn-4-en-20-yn-3-one', 'FEMCON FE COMPONENT NORETHINDRONE', '19-Nor-17-alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-', 'NORETHINDRONE COMPONENT OF ARANELLE', 'NORQUEST FE COMPONENT NORETHINDRONE', '(17alpha)-17-ethynyl-17-hydroxyestra-4,8(14),9-trien-3-one', 'NORETHINDRONE COMPONENT OF FEMCON FE', 'NORETHINDRONE COMPONENT OF NORQUEST FE', 'LO MINASTRIN FE COMPONENT NORETHINDRONE', 'MINASTRIN 24 FE COMPONENT NORETHINDRONE', '17alpha-hydroxy-19-norpregn-4-en-20-yn-3-one', 'Norethisteronum (INN-Latin)', 'Noretisterona (INN-Spanish)', 'Nora-BE', '(17beta)-17-ethynyl-17-hydroxyestr-4-en-3-one', 'Norethisterone [Progestins]', 'NORETHINDRONE (USP-RS)', 'NORETHINDRONE [USP-RS]', 'NORETHISTERONE (MART.)', 'NORETHISTERONE [MART.]', '(14beta,17alpha)-17-Ethynyl-17-Hydroxyestr-4-En-3-One', 'Norethindirone', '17-Ethinyl-19-nortestosterone', 'NORETHINDRONE (USP IMPURITY)', 'NORETHINDRONE [USP IMPURITY]', 'NORETHISTERONE (EP IMPURITY)', 'NORETHISTERONE [EP IMPURITY]', 'NORETHINDRONE (USP MONOGRAPH)', 'NORETHINDRONE [USP MONOGRAPH]', 'Micronor (TN)', '(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', 'SMR000499579', 'norethisterone (norethindrone)', 'Primolut-N (TN)', 'Camila (TN)', '19-Nor-17-ethinyl testosterone', 'LEVONORGESTREL IMPURITY U (EP IMPURITY)', 'LEVONORGESTREL IMPURITY U [EP IMPURITY]', '19-Nor-ethinyl--4,5-testosterone', 'Norethindrone (Norethisterone)', 'Affodel', 'Deblitane', 'Heather', 'Incassia', 'Jencycla', 'Norlyda', 'Norlyroc', 'Sharobel', 'Emzahh', 'Tulana', 'Lyleq', '19-Norpregn-4-en-20-yn-3-one, 17-hydroxy-, (17.alpha.)-', 'Lyza', 'Nora Be', 'CAS-68-22-4', 'NCGC00094738-01', 'ENT', 'NET', 'Prestwick_646', '17alpha-Ethinyl-17beta-hydroxy-delta(sup:4)-estren-3-one', '17-alpha-Ethinyl-17-beta-hydroxy-delta(sup:4)-estren-3-one', 'Norethisterone (JP17)', 'Prestwick0_000253', 'Prestwick1_000253', 'Prestwick2_000253', 'Prestwick3_000253', 'NORETHINDRONE [MI]', 'NORETHINDRONE [HSDB]', 'NORETHISTERONE [JAN]', 'SCHEMBL23390', 'BSPBio_000066', 'NORETHINDRONE [VANDF]', '(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one', 'MLS001076679', 'SPBio_002285', 'BPBio1_000074', 'GTPL2880', '17-Ethynyl-19-Nortestosterone', 'NORETHISTERONE [WHO-DD]', 'NORETHISTERONE [WHO-IP]', '17-Ethinyl-19-nor-testosterone', 'HY-B0554R', 'VIKNJXKGJWUCNN-XGXHKTLJSA-N', 'HMS1568D08', 'HMS2090D21', 'HMS2095D08', 'HMS2231E18', 'HMS3259C16', 'HMS3712D08', 'NORETHINDRONE [ORANGE BOOK]', 'BCP28306', 'HY-B0554', '17alpha-pregn-4-en-20-yn-3-one', 'Tox21_111322', 'Tox21_302427', '19-Norethindrone, >=98%, powder', 'BDBM50148732', 'LMST02030097', 'MFCD00067596', 's4040', 'AKOS005267172', 'NORETHISTERONUM [WHO-IP LATIN]', 'Tox21_111322_1', 'CCG-220253', 'DB00717', 'NC00576', 'NCGC00179669-01', 'NCGC00179669-02', 'NCGC00179669-04', 'NCGC00255187-01', 'AC-11100', 'AC-33117', 'AS-56451', 'CPD000499579', '17alpha-Ethynyl-17-hydroxyest-4-en-3-one', '17alpha-Ethynyl-3-oxo-4-estren-17beta-ol', 'CS-0694821', 'N0449', 'NS00009098', '17alpha-ethynyl-17-hydroxy-Estr-4-en-3-one', 'Norethisterone 100 microg/mL in Acetonitrile', 'C05028', 'C76161', 'D00182', '17alpha-Ethynyl-17beta-hydroxyestr-4-en-3-one', '17beta-Hydroxy-17alpha-ethynylestr-4-en-3-one', '17-alpha-Ethynyl-17-beta-hydroxy-4-estren-3-one', 'A836053', 'Q421352', 'SR-01000765382', '17alpha-Ethinyl-17alpha-Ethinyl-19-nortestosterone', 'SR-01000765382-3', 'W-104686', '13-methyl-17alpha-ethynyl-17-hydroxygon-4-en-3-one', '17-Hydroxy-17-alpha-19-norpregn-4-en-20-yn-3-one', '17-Hydroxy-19-nor-17alpha-4-pregnen-20-yn-3-one', '17-hydroxy-19-nor-17alpha-pregn-4-en-20yn-3-one', '19-Nor-17alpha-ethynyl-4-androsten-17beta-ol-3-one', '19-Norethindrone, VETRANAL(TM), analytical standard', 'BRD-K92073408-001-03-3', 'BRD-K92073408-001-16-5', 'NORETHISTERONE ACETATE IMPURITY A [EP IMPURITY]', '17-Hydroxy-(17alpha)-19-Norpregn-4-en-20-yn-3-one', '17alpha-Ethynyl-19-norandro-st-4-en-17beta-ol-3-one', '17-Ethynyl-17-hydroxyestr-4-en-3-one (ACD/Name 4.0)', '17alpha-Ethynyl-17beta-hydroxy-19-nor-4-androsten-3-one', 'Norethisterone, British Pharmacopoeia (BP) Reference Standard', 'Norethisterone, European Pharmacopoeia (EP) Reference Standard', 'Norethindrone, United States Pharmacopeia (USP) Reference Standard', 'Norethisterone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Norethindrone (Norethisterone), Pharmaceutical Secondary Standard; Certified Reference Material', 'Levonorgestrel EP Impurity U', 'Norethisterone; 19-Norethisterone; 17?-Ethynyl-19-nortestosterone; 17-Hydroxy-19-nor-17?-pregn-4-en-20-yn-3-one', 'norethindrone', 'Norethindrone', '68-22-4']	298.19328	3.4925000000000024	missing	mcebio	pluskal_mce_1D1_J5_id
MXJWRABVEGLYDG-UHFFFAOYSA-N	MXJWRABVEGLYDG	CCCCOc1ccc(CC(=O)NO)cc1	CCCCOc1ccc(CC(=O)NO)cc1	bufexamac	['bufexamac', '2438-72-4', 'Bufexamic acid', '2-(4-Butoxyphenyl)-N-hydroxyacetamide', 'Parfenac', 'Droxaryl', 'Feximac', 'Malipuran', 'Mofenar', 'Norfemac', 'Paraderm', 'Parfenal', 'Anderm', '4-Butoxy-N-hydroxybenzeneacetamide', 'Bufexamaco', 'Bufexamacum', 'Flogicid', 'p-Butoxyphenylacetohydroxamic acid', '4-Butoxyphenylacetohydroxamic acid', '2-(p-Butoxyphenyl)-acetohydroxamic acid', 'Flogocid N plastigel', 'Acide p-butoxyphenylacethydroxamique', '2-(p-Butoxyphenyl)acetohydroxamic acid', 'Benzeneacetamide, 4-butoxy-N-hydroxy-', 'CP 1044 J3', 'CP 1044', 'CHEBI:31317', 'ACETOHYDROXAMIC ACID, 2-(p-BUTOXYPHENYL)-', 'CP-1044-J3', 'NSC-758153', 'CHEMBL94394', 'MLS000028409', 'DTXSID7045368', '4T3C38J78L', 'J3', 'NCGC00016611-01', 'SMR000058407', 'CAS-2438-72-4', 'Bufessamac [DCIT]', 'DTXCID5025368', 'Bufessamac', 'Droxarol', 'ML392', 'Bufexamacum [INN-Latin]', 'Bufexamaco [INN-Spanish]', 'Bufexamac [INN:BAN:DCF:JAN]', 'SR-01000003067', 'EINECS 219-451-1', '2-(4-butoxyphenyl)acetohydroxamic acid', 'BRN 2646848', 'UNII-4T3C38J78L', 'Acide p-butoxyphenylacethydroxamique [French]', 'Bufexamac,(S)', 'Prestwick_676', 'Anderm (TN)', 'Spectrum_001754', 'Bufexamac (JAN/INN)', 'BUFEXAMAC [INN]', 'BUFEXAMAC [JAN]', 'Opera_ID_1503', 'Prestwick0_000243', 'Prestwick1_000243', 'Prestwick2_000243', 'Prestwick3_000243', 'Spectrum2_001457', 'Spectrum3_000938', 'Spectrum4_001037', 'Spectrum5_001117', 'BUFEXAMAC [MART.]', 'Epitope ID:180855', 'BUFEXAMAC [WHO-DD]', 'cid_2466', 'REGID_for_CID_2466', 'SCHEMBL25215', 'BSPBio_000026', 'KBioGR_001593', 'KBioSS_002234', 'MLS001148632', 'Bufexamac, analytical standard', 'Butoxyphenylacethydroxamic Acid', 'DivK1c_000108', 'SPECTRUM1502003', 'SPBio_001353', 'SPBio_002245', 'BPBio1_000030', 'GTPL7498', 'BUFEXAMAC [EP IMPURITY]', 'BUFEXAMAC [EP MONOGRAPH]', 'BENZYLCHLOROACETYLCARBAMATE', 'HMS500F10', 'KBio1_000108', 'KBio2_002234', 'KBio2_004802', 'KBio2_007370', 'KBio3_001976', 'NINDS_000108', 'HMS1568B08', 'HMS1921B18', 'HMS2095B08', 'HMS2235I13', 'HMS3371K16', 'HMS3656H16', 'HMS3712B08', 'HMS3885K03', 'KUC105648N', 'Pharmakon1600-01502003', 'CAA43872', 'HY-B0494', 'Para-butoxyphenylacetohydroxamic acid', 'Tox21_110522', 'BDBM50015144', 'CCG-39191', 'MFCD00078936', 'NSC758153', 's3023', 'Bufexamac 1.0 mg/ml in Acetonitrile', 'AKOS015895401', 'KUC105648N-02', 'KUC105648N-03', 'Tox21_110522_1', 'DB13346', 'KSC-10-210', 'NSC 758153', 'IDI1_000108', 'KSC-390-003', 'NCGC00016611-02', 'NCGC00016611-03', 'NCGC00016611-04', 'NCGC00016611-05', 'NCGC00016611-06', 'NCGC00016611-07', 'NCGC00016611-09', 'NCGC00016611-10', 'NCGC00021813-03', 'NCGC00021813-04', '2-(4-Butoxy-phenyl)-N-hydroxy-acetamide', '2-(4-Butoxyphenyl)-N-hydroxyacetamide #', 'AC-18729', 'AS-12207', 'KSC-285-073-1', 'SBI-0051694.P002', 'AB00052252', 'B4179', 'FT-0603607', 'NS00000614', 'SW196831-3', 'C74254', 'D01271', 'AB00052252_19', 'AB00052252_20', 'A817259', 'EN300-11686917', 'Q412699', 'J-015485', 'SR-01000003067-3', 'SR-01000003067-4', 'BRD-K36660044-001-15-0', 'Bufexamac, European Pharmacopoeia (EP) Reference Standard', 'A4Z', 'ACT07664', 'bufexamac', 'Bufexamac', '2438-72-4']	223.120843	1.39628	missing	mcebio	pluskal_mce_1D1_J5_id
HEYSKURSHFYAMR-UHFFFAOYSA-N	HEYSKURSHFYAMR	CCOC(=O)C[n+]1c2ccc(OC)cc2ccc1	CCOC(=O)C[n+]1c2ccc(OC)cc2ccc1	1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolinium	['1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolinium', '124505-60-8', 'N-(6-Methoxyquinolyl)acetoethyl ester', 'ethyl 2-(6-methoxyquinolin-1-ium-1-yl)acetate', '6-Mqae', 'SCHEMBL42340', 'DTXSID00154416', 'Quinolinium, 1-(2-ethoxy-2-oxoethyl)-6-methoxy-', '162558-52-3', 'MQAE', '1-(Ethoxycarbonylmethyl)-6-methoxyquinolinium bromide', 'N-(Ethoxycarbonylmethyl)-6-methoxyquinolinium bromide', '1-(2-Ethoxy-2-oxoethyl)-6-methoxyquinolin-1-ium bromide', '1-(2-ethoxy-2-oxoethyl)-6-methoxy-quinolinium, monobromide', 'MFCD00467854', 'SCHEMBL223614', 'DTXSID20376350', 'BCP19102', 'EX-A1229', 'HY-D0090', 'Quinolinium, 1-(2-ethoxy-2-oxoethyl)-6-methoxy-, bromide (1:1)', 'AKOS015909983', 'CS-6018', 'SB73053', 'AC-35410', 'AS-71338', 'FT-0629283', 'E73922', 'A911234', 'n-ethoxycarbonylmethyl-6-methoxyquinolinium bromide', '1-(Ethoxycarbonylmethyl)-6-methoxyquinolinum bromide', 'J-100139', '1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolinium bromide', 'ethyl 2-(6-methoxyquinolin-1-ium-1-yl)acetate;bromide', 'Quinolinium,1-(2-ethoxy-2-oxoethyl)-6-methoxy-,bromide(1:1)', '1-(Ethoxycarbonylmethyl)-6-methoxyquinolinium bromide, suitable for fluorescence, >=97.0% (TLC)', '1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolinium', 'MQAE', '162558-52-3']	246.11247	0.8081699999999998	positive	mcebio	pluskal_mce_1D1_J5_id
FSQKKOOTNAMONP-UHFFFAOYSA-N	FSQKKOOTNAMONP	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O	acemetacin	['acemetacin', '53164-05-9', 'Rantudil', 'Emflex', 'Acemix', 'Acemetacinum', 'Acemetacina', 'Acemetacine', 'TVX 1322', 'indomethacin carboxymethyl ester', 'TVX 3322', 'K-708', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, carboxymethyl ester', 'K 708', 'indometacin glycolic ester', 'indomethacin glycolic ester', 'NSC-757413', 'indometacin carboxymethyl ester', 'CHEMBL189171', 'DTXSID7022540', 'CHEBI:31162', '5V141XK28X', 'MFCD00151473', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid carboxymethyl ester', 'NCGC00016868-09', 'Aximeixin', 'Rheumibis', '2-[2-[1-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid', 'CAS-53164-05-9', '1-[p-Chlorobenzoyl]-5-methoxy-2-methylindole-3-acetic acid carboxymethyl ester', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid ester with glycolic acid', '2-(2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetoxy)acetic acid', 'DTXCID402540', 'Bay f 4975', 'Acemetacine [INN-French]', 'Acemetacinum [INN-Latin]', 'Acemetacina [INN-Spanish]', '1-(4-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic Acid Carboxymethyl Ester', 'SMR000058409', 'SR-01000000070', 'EINECS 258-403-4', 'BRN 0501672', 'Acemetacin [INN:BAN:JAN]', 'Solart', 'UNII-5V141XK28X', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid carboxymethyl ester', 'Rantudil (TN)', 'Prestwick_669', 'Acemetacin (Emflex)', 'Spectrum_000428', 'ACEMETACIN [MI]', 'ACEMETACIN [INN]', 'ACEMETACIN [JAN]', 'Prestwick0_000296', 'Prestwick1_000296', 'Prestwick2_000296', 'Prestwick3_000296', 'Spectrum2_001162', 'Spectrum3_001868', 'Spectrum4_000803', 'Spectrum5_001385', '((1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl)acetoxy)acetic acid', 'Acemetacin (JP17/INN)', '(1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-acetoxy)essigsaeure [German]', '2-(2-(1-(p-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl)acetoxy)acetic acid', '2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid', 'ACEMETACIN [MART.]', 'ACEMETACIN [WHO-DD]', 'Bay-f-4975', 'SCHEMBL23843', 'BSPBio_000232', 'BSPBio_003316', 'KBioGR_001285', 'KBioSS_000908', '5-22-05-00241 (Beilstein Handbook Reference)', 'MLS000028440', 'MLS006010622', 'DivK1c_000490', 'SPECTRUM1500666', 'Acematacin (anti-inflammatory)', 'SPBio_001143', 'SPBio_002451', 'Acemetacin, analytical standard', 'BPBio1_000256', 'HMS501I12', 'KBio1_000490', 'KBio2_000908', 'KBio2_003476', 'KBio2_006044', 'KBio3_002818', 'ACEMETACIN [EP MONOGRAPH]', 'NINDS_000490', 'HMS1568L14', 'HMS1921A08', 'HMS2090E21', 'HMS2095L14', 'HMS2230G08', 'HMS3372K20', 'HMS3656E22', 'HMS3712L14', 'HMS3884P10', 'Pharmakon1600-01500666', 'BCP13127', 'HY-B0482', 'TVX-1322', 'Tox21_113473', '(1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-acetoxy)essigsaeure', 'BDBM50336272', 'CCG-39550', 'NSC757413', 's2602', 'AKOS015895194', 'Tox21_113473_1', 'AB03974', 'DB13783', 'NSC 757413', 'TV-1322', 'IDI1_000490', 'NCGC00016868-01', 'NCGC00016868-02', 'NCGC00016868-03', 'NCGC00016868-04', 'NCGC00016868-05', 'NCGC00016868-06', 'NCGC00016868-07', 'NCGC00016868-08', 'NCGC00016868-11', 'NCGC00016868-12', 'NCGC00022084-03', 'NCGC00022084-04', 'NCGC00022084-05', 'NCGC00022084-06', 'NCGC00022084-07', 'BS-16970', 'SBI-0051585.P002', 'A2452', 'AB00052149', 'FT-0630659', 'NS00000533', 'SW196824-3', 'D01582', 'D88520', 'AB00052149-15', 'AB00052149_16', 'AB00052149_17', 'from D:/data/P.Sapui/gsas_26052012/ps1.cif', 'A936725', 'EN300-24431224', 'Q2723146', 'SR-01000000070-2', 'SR-01000000070-3', 'BRD-K67563174-001-05-1', 'BRD-K67563174-001-09-3', 'Acemetacin, European Pharmacopoeia (EP) Reference Standard', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetoxyacetic Acid', '[1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetoxy]-acetic acid', '[({1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetyl)oxy]acetic acid', '[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-acetic acid carboxymethyl ester', '{2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}acetic acid', '2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid', '[({1-[(4-chlorophenyl)carbonyl]-2-methyl-5-(methyloxy)-1H-indol-3-yl}acetyl)oxy]acetic acid', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetoxyacetic Acid[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetoxyacetic Acid', 'DB-052263', 'acemetacin', 'Acemetacin', '53164-05-9']	415.082265	2.41556	both	mcebio	pluskal_mce_1D1_J5_id
PZBPKYOVPCNPJY-UHFFFAOYSA-N	PZBPKYOVPCNPJY	C=CCOC(Cn1ccnc1)c1c(Cl)cc(Cl)cc1	C=CCOC(Cn1ccnc1)c1c(Cl)cc(Cl)cc1	IMAZALIL	['IMAZALIL', 'Enilconazole', '35554-44-0', 'Deccozil', 'Bromazil', 'Fungaflor', 'Imaverol', 'Clinafarm', 'Chloramizol', 'Florasan', 'Fungazil', 'Magnate', 'Eniloconazol (SP)', 'Deccozil S 75', 'NuZone', 'Enilconazole (BPC)', 'Deccosil', 'Freshgard', '1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-(2-propenyloxy)ethyl]-', '1-(2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'FloPro IMZ', 'R 23979', 'Amolden MP 100', 'Enilconazol', '73790-28-0', 'CGA 41333', 'Imazalil [ANSI:BSI:ISO]', '1-[2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'imazalil sulphate', 'CHEBI:83829', 'MFCD00055331', 'Enilconazole (USAN/INN)', 'R-23979', 'NSC-759313', '6K0NOF3XQ6', 'Enilconazole for veterinary use', '1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole', 'Allyl-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl ether', '(+-)-1-(beta-(Allyloxy)-2,4-dichlorophenethyl)-imidazole', '1398065-91-2', 'DTXSID8024151', '(+ or -)-1-(beta-allyloxy-2,4-dichlorophenylethyl)imidazole', '1-(2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl)-1H-imidazole', 'R 23,979', 'CGA-41333', 'Imazalil 1000 microg/mL in Acetone', 'Imazalil 10 microg/mL in Acetonitrile', 'Imazalil 100 microg/mL in Acetonitrile', '1-(2-(2,4-Dichlorphenyl)-2-(2-propenyloxy)aethyl)-1H-imidazol', 'Imazalil-d5 100 Amicrog/mL in in Acetone', 'imazalil phosphate', 'imazalil mononitrate', 'DTXCID504151', 'chloramizole', 'Caswell No. 497AB', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-(2-propenyloxy)ethyl)-', '1-[2-allyloxy-2-(2,4-dichlorophenyl)ethyl]imidazole', 'Enilconazole [USAN:BAN:INN]', 'HSDB 6672', 'EINECS 252-615-0', 'imazalil sulfate (1:1)', 'UNII-6K0NOF3XQ6', 'EPA Pesticide Chemical Code 111901', 'BRN 0545683', 'Eniloconazol', 'Freshguard', 'Fecundal', 'Imaversol', 'Rappor plus', 'Fung-azil', 'Enilconazole [USAN:INN:BAN]', 'Deccozil S75', 'Flo Pro IMZ', 'CAS-35554-44-0', 'Fecundal (Salt/Mix)', 'Imazalil (enilconazole)', 'IMAZALIL [ISO]', 'Rappor plus (Salt/Mix)', '(.+/-.)-Imazalil', '33586-66-2', 'Prestwick0_000963', 'Prestwick1_000963', 'Prestwick2_000963', 'Prestwick3_000963', 'ENILCONAZOLE [MI]', 'ENILCONAZOLE [INN]', 'Imazalil sulphate (1:1)', '(+ or -)-1-(2-(2,4-dichlorophenylethyl)-2-(2-propenyloxy)ethyl)-1H-imidazole', '1-(2-(2,4-Dichlorphenyl)-2-(2-propenyloxy)aethyl)-1H-imidazol [German]', 'ENILCONAZOLE [HSDB]', 'ENILCONAZOLE [USAN]', 'SCHEMBL22498', 'BSPBio_000965', 'ENILCONAZOLE [MART.]', 'Imazalil, analytical standard', 'MLS002154075', 'Imazalil, ANSI, BSI, ISO', 'SPBio_002886', 'BPBio1_001063', 'CHEMBL356918', '1-[2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole', 'PZBPKYOVPCNPJY-UHFFFAOYSA-', 'HMS1571A07', 'HMS2094C13', 'HMS2098A07', 'HMS3041C20', 'HMS3715A07', 'Pharmakon1600-01506067', 'AMY22447', 'HY-B1134', 'Tox21_201551', 'Tox21_300720', 'BDBM50051843', 'NSC759313', 's5053', 'Imazalil 10 microg/mL in Cyclohexane', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-(2-propenyloxy)ethyl)-, (+-)-', 'AKOS015895066', 'CCG-220963', 'CS-4739', 'NSC 759313', 'NCGC00163778-01', 'NCGC00163778-03', 'NCGC00163778-04', 'NCGC00163778-05', 'NCGC00163778-06', 'NCGC00163778-07', 'NCGC00254626-01', 'NCGC00259100-01', 'AC-15959', 'AS-10962', 'SMR000777988', 'SY104743', 'AB00513978', 'FT-0658775', 'Imazalil, PESTANAL(R), analytical standard', 'NS00009564', 'C18739', 'D03997', 'AB00513978_06', 'A822869', 'Q421576', 'SR-01000855376', 'SR-01000855376-2', 'BRD-A11776908-001-03-6', 'BRD-A11776908-001-06-9', 'ENILCONAZOLE FOR VETERINARY USE [EP MONOGRAPH]', '1-[2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole #', '1-[2-allyloxy-2-(2,4-dichlorophenyl)ethyl]imidazole;Imazalil', 'Enilconazole, European Pharmacopoeia (EP) Reference Standard', '(.+/-.)-1-(.beta.-(Allyloxy)-2,4-dichlorophenethyl)imidazole', '(RS)-1-(.BETA.-ALLYLOXY-2,4-DICHLOROPHENETHYL)IMIDAZOLE', '(+/-)-1-(.BETA.-(ALLYLOXY)-2,4-DICHLOROPHENETHYL)-IMIDAZOLE', '(.+/-.)-1-[2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl]-1H-imidazole', '1-[2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl]-1H-imidazole, 9CI', '1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole', '(R,S)-1-(2-(2,4-DICHLOROPHENYL)-2-(2-PROPENYLOXY)ETHYL)-1H-IMIDAZOLE', '1-(2-(2,4-DICHLOROPHENYL)-2-(2-PROPEN-1-YLOXY)ETHYL)-1H-IMIDAZOLE', '1H-IMIDAZOLE, 1-(2-(2,4-DICHLOROPHENYL)-2-(2-PROPEN-1-YLOXY)ETHYL)-', '1H-IMIDAZOLE, 1-(2-(2,4-DICHLOROPHENYL)-2-(2-PROPENYLOXY)ETHYL)-, (+/-)-', '1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-(2-propenyloxy)ethyl]-, (.+/-.)-', 'InChI=1/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2', 'IMAZALIL', 'Imazalil', '35554-44-0']	296.048318	4.079090000000003	positive	mcebio	pluskal_mce_1D1_J5_id
GWOFUCIGLDBNKM-UHFFFAOYSA-N	GWOFUCIGLDBNKM	O=C(OCC(O)CO)c1ccccc1Nc1c2ccc(Cl)cc2ncc1	O=C(OCC(O)CO)c1ccccc1Nc1c2ccc(Cl)cc2ncc1	glafenine	"['glafenine', '3820-67-5', 'Glafenin', 'Glaphenine', 'Glycerylaminophenaquine', 'Glaphenin', 'Glicafan', 'Glifanan', 'Glifan', 'Glafenina', '2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoate', 'Glafeninum', '2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilate', '2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate', 'R 1707', 'CHEBI:31653', '4-((2-Carboxyphenyl)amino)-7-chloroquinoline alpha-monoglyceride', ""4-(2'-beta,gamma-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline"", 'Dolomate', 'Glifanar', 'Privadol', 'NSC-757808', '46HL4I09AH', 'R-1707', 'Alicidon', '1-GLYCERYL N-[7-CHLORO-4-QUINOLYL]ANTHRANILATE HYDROCHLORIDE', 'Adalgur [French]', 'Adalgur', '1-Glyceryl N-(7-chloro-4-quinolyl)anthranilate', '2,3-Dihydroxypropyl 2-(((7-chloroquinolin-4-yl)amino)benzoate', 'Glafeninum [INN-Latin]', 'Glafenina [INN-Spanish]', 'Glafenine [INN:DCF:JAN]', 'EINECS 223-315-7', 'BRN 0497124', 'UNII-46HL4I09AH', 'Benzoic acid, 2-((7-chloro-4-quinolinyl)amino)-, 2,3-dihydroxypropyl ester', 'Spectrum_001212', 'Glafenine (JAN/INN)', 'GLAFENINE [INN]', 'GLAFENINE [JAN]', 'GLAFENINE [MI]', 'Prestwick0_000293', 'Prestwick1_000293', 'Prestwick2_000293', 'Prestwick3_000293', 'Spectrum2_001383', 'Spectrum3_001422', 'Spectrum4_000830', 'Spectrum5_001564', 'Anthranilic acid, N-(7-chloro-4-quinolyl)-, 2,3-dihydroxypropyl ester', 'Epitope ID:131799', 'GLAFENINE [MART.]', 'GLAFENINE [WHO-DD]', ""4-(2'-(beta,gamma-Dihydroxypropoxycarbonyl)phenylamino)-7-chloroquinoleine [French]"", 'Oprea1_338301', 'SCHEMBL24246', 'BSPBio_000226', 'BSPBio_003124', 'KBioGR_001379', 'KBioSS_001692', 'DivK1c_000295', 'Glafenine, analytical standard', 'SPECTRUM1500996', 'SPBio_001366', 'SPBio_002445', 'BPBio1_000250', 'CHEMBL146095', 'DTXSID1048546', 'BCBcMAP01_000138', 'HMS500O17', 'KBio1_000295', 'KBio2_001692', 'KBio2_004260', 'KBio2_006828', 'KBio3_002344', 'GWOFUCIGLDBNKM-UHFFFAOYSA-N', 'NINDS_000295', 'HMS1921O18', 'Pharmakon1600-01500996', 'HY-B1153', 'BDBM50103508', 'CCG-39001', 'NSC757808', ""4-(2'-(beta,gamma-Dihydroxypropoxycarbonyl)phenylamino)-7-chloroquinoleine"", 'AKOS016012374', 'CS-4757', 'FS-6628', 'NSC 757808', 'SB17236', 'IDI1_000295', 'SMP1_000140', 'NCGC00094881-01', 'NCGC00094881-02', 'NCGC00094881-03', 'NCGC00094881-04', 'SBI-0051624.P002', 'AB00052189', 'FT-0668976', 'NS00008803', 'UNM000003519201', 'D01351', 'D86844', 'AB00052189_08', 'AB00052189_09', 'Q5566483', 'SR-01000473478-4', 'BRD-A38076815-003-03-8', '2,3-Dihydroxypropyl 2-[(7-chloro-4-quinolinyl)amino]benzoate', '2,3-Dihydroxypropyl2-(((7-chloroquinolin-4-yl)amino)benzoate', '65513-72-6', 'Glafenine (hydrochloride)', 'Glafenine hydrochloride', 'glafenine HCl', 'Glafenin hydrochloride', 'MS23T96ZZP', 'DTXSID7045497', '2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride', 'DTXCID5025497', 'SR-01000473478', 'UNII-MS23T96ZZP', 'glafenineHCl', 'Prestwick_628', 'NCGC00016909-01', 'CAS-65513-72-6', 'MLS002154254', 'SCHEMBL970807', 'CHEMBL1572751', 'HY-B1153A', 'HMS1568L08', 'Tox21_110678', 'MFCD00079327', 'AKOS024374941', 'Tox21_110678_1', '(+/-)-GLAFENINE HYDROCHLORIDE', 'CCG-220293', 'CS-6517', 'Benzoic acid, 2-((7-chloro-4-quinolinyl)amino)-, 2,3-dihydroxypropyl ester, monohydrochloride', 'GLAFENINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094881-07', 'BS-17863', 'SMR001233515', 'Glafenine hydrochloride, analytical standard', 'SW196116-4', 'D71001', 'SR-01000473478-1', 'SR-01000473478-3', 'Q27284208', '2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoate hydrochloride', '2,3-dihydroxypropyl 2-(7-chloroquinolin-4-ylamino)benzoate hydrochloride', 'BENZOIC ACID, 2-((7-CHLORO-4-QUINOLINYL)AMINO)-, 2,3-DIHYDROXYPROPYL ESTER, HYDROCHLORIDE (1:1)', 'glafenine', 'Glafenine (hydrochloride)', '65513-72-6']"	372.087685	1.89745	both	mcebio	pluskal_mce_1D1_J6_id
OMWQUXGVXQELIX-UHFFFAOYSA-N	OMWQUXGVXQELIX	S=C=Nc1ccc(N=C=S)cc1	S=C=Nc1ccc(N=C=S)cc1	BITOSCANATE	['BITOSCANATE', '4044-65-9', '1,4-Diisothiocyanatobenzene', '1,4-Phenylene diisothiocyanate', 'Jonit', 'p-Phenylene diisothiocyanate', 'Benzene, 1,4-diisothiocyanato-', 'p-Phenylene bis(isothiocyanate)', '1,4-phenylenediisothiocyanate', 'Bitoscanate [INN]', 'Biscomate', 'PDITC', 'WM 842', 'Isothiocyanic acid, 1,4-phenylenedi-', 'NSC-758884', 'Benzene 1,4-Diisothiocyanate', '6D1R3P86GX', 'DTXSID3046532', 'NCGC00166077-01', 'Bitoscanat', 'Phenylene thiocyanate', 'Bitoscanatum [Latin]', 'Bitoscanato [Spanish]', 'Bitoscanato', 'Bitoscanatum', 'p-Phenylene diisothiocyanate;1,4-Diisothiocyanatobenzene;PDITC', 'Phenylene-1,4-diisothiocyanate', 'Bitoscanatum [INN-Latin]', 'Bitoscanato [INN-Spanish]', '1,4-Phenylen-diisothiocyanat', 'Hoe 16842', 'HSDB 6435', 'Isothiocyanic acid p-phenylene ester', 'EINECS 223-741-3', 'BRN 2414340', 'UNII-6D1R3P86GX', 'AI3-28258', 'Isothiocyanic acid, p-phenylene ester', 'BITOSCANATE [MI]', 'BITOSCANATE [HSDB]', '1,4-phenylendiisothiocyanat', '4-13-00-00174 (Beilstein Handbook Reference)', 'SCHEMBL157128', 'Phenylene 1,4-diisothiocyanate', 'CHEMBL2104676', 'DTXCID1026532', 'OMWQUXGVXQELIX-UHFFFAOYSA-', 'CHEBI:134845', 'HMS3264M11', 'Pharmakon1600-01504502', 'p-Phenylene diisothiocyanate, 98%', 'HY-B1160', 'Tox21_112306', 'GEO-02685', 'MFCD00004811', 'NSC758884', 'AKOS015840452', 'CCG-213933', 'CS-4676', 'NSC 758884', 'NCGC00166077-02', 'BS-43781', 'CAS-4044-65-9', 'SBI-0207088.P001', 'FT-0606922', 'NS00030790', 'P1279', 'D92097', 'AB01563219_01', 'SR-01000872743', 'J-640252', 'Q4918921', 'SR-01000872743-1', 'W-200356', 'InChI=1/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H', '1,4-DIISOTHIOCYANATOBENZENE pound>> PDITC', 'p-Phenylene diisothiocyanate; 1,4-Diisothiocyanatobenzene; PDITC', 'BITOSCANATE', 'Bitoscanate', '4044-65-9']	191.98159	2.393980000000001	missing	mcebio	pluskal_mce_1D1_J6_id
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N	WZOZEZRFJCJXNZ	COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21	cefoxitin	['cefoxitin', '35607-66-0', 'Cefoxitinum', 'Rephoxitin', 'Mefoxin', 'CEPHOXITIN', 'Cefoxitina', 'Cefoxitine', 'Mefoxitin', 'ceftoxitin', 'CFX', 'CHEBI:209807', 'UNII-6OEV9DX57Y', '6OEV9DX57Y', 'DTXSID1022764', 'J01DC01', 'Cefoxitine [INN-French]', 'Cefoxitinum [INN-Latin]', 'EINECS 252-641-2', 'Cefoxitina [INN-Spanish]', 'CHEMBL996', 'DTXCID002764', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'MK306', 'Cefoxitine (INN-French)', 'Cefoxitinum (INN-Latin)', 'Cefoxitina (INN-Spanish)', 'MK-306', 'CEFOXITIN (USP-RS)', 'CEFOXITIN [USP-RS]', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(Hydroxymethyl)-7-methoxy-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid carbamate (ester)', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, (6R-cis)-', 'Spectrum 001399', '(6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, (6R,7S)-', 'CAS-35607-66-0', 'NCGC00183034-01', 'Cefoxotin', 'Cefoxitin [USAN:INN:BAN]', '4kow', '(6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(Hydroxymethyl)-7-methoxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid carbamate (ester)', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-4-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-((thiophen-2-enyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-((carbamoyloxy)methyl)-7alpha-methoxy-7beta-((thiophen-2-yl)acetamido)-3,4-didehydrocepham-4-carboxylic acid', '3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7S)-', 'MFCD00072014', 'Spectrum_001399', 'CEFOXITIN [INN]', 'CEFOXITIN [MI]', 'Cefoxitin (USAN/INN)', 'CEFOXITIN [USAN]', 'Prestwick0_000832', 'Prestwick1_000832', 'Prestwick2_000832', 'Prestwick3_000832', 'Spectrum2_000676', 'Spectrum3_001491', 'Spectrum4_000153', 'Spectrum5_001145', 'CEFOXITIN [VANDF]', 'Epitope ID:116201', 'C06887', 'CEFOXITIN [WHO-DD]', 'SCHEMBL15971', 'BSPBio_000783', 'BSPBio_003101', 'KBioGR_000626', 'KBioSS_001879', 'DivK1c_000576', 'SPBio_000771', 'SPBio_002704', 'BPBio1_000863', 'CEFOXITIN [ORANGE BOOK]', 'GTPL10937', 'KBio1_000576', 'KBio2_001879', 'KBio2_004447', 'KBio2_007015', 'KBio3_002601', 'J01DA05', 'NINDS_000576', 'WZOZEZRFJCJXNZ-ZBFHGGJFSA-N', 'BCP09061', 'HY-B1825', 'Tox21_113009', 'BDBM50335563', 's5951', 'AKOS022185232', 'Tox21_113009_1', 'DB01331', 'DS-5384', 'IDI1_000576', 'NCGC00093351-06', '73356-24-8', 'SBI-0051927.P002', 'C3598', 'CS-0013876', 'NS00004232', '(6R,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-4-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-4-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-3-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion', 'D02345', 'EN300-7405307', 'A822898', 'Q2353907', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefoxitin', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2- carboxylic Acid', '(6R,7S)-3-{[(aminocarbonyl)oxy]methyl}-7-(methyloxy)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R-cis)-', 'CEFOXITIN SODIUM', 'Cefoxitin sodium salt', '33564-30-6', 'Cenomycin', 'Betacef', 'Merxin', 'Cefoxitin (sodium)', 'Monosodium cefoxitin', 'Cefoxotin sodium', 'DTXSID8048995', 'UNII-Q68050H03T', 'MEFOXIN IN PLASTIC CONTAINER', 'EINECS 251-574-6', 'MK 206', 'Q68050H03T', 'Cefoxitin and dextrose in duplex container', 'MLS000028557', 'CHEBI:3501', 'DTXCID8028921', 'L 620388', 'MEFOXIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Cefoxitin sodium [USAN:USP:BAN:JAN]', 'MEFOXIN IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'SMR000058809', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, sodium salt, (6R-cis)-', 'Sodium (6R,7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate carbamate (ester)', 'CEFOXITIN SODIUM (MART.)', 'CEFOXITIN SODIUM [MART.]', 'Mefoxithin', 'Cefoxil', 'Farmoxin', 'CEFOXITIN SODIUM (USP IMPURITY)', 'CEFOXITIN SODIUM [USP IMPURITY]', 'Cefoxitin sodium (USAN:USP:BAN:JAN)', 'CEFOXITIN SODIUM (USP MONOGRAPH)', 'CEFOXITIN SODIUM [USP MONOGRAPH]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, monosodium salt, (6R-cis)-', 'Sodium (6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium, Cefoxitin', 'Prestwick_12', 'Sodium (6R,7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate carbamate (ester)', 'sodium (6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Mefoxin (TN)', 'CAS-33564-30-6', 'MFCD00079042', 'Cefoxitin and Dextrose', 'CEFOXITIN NA', 'Opera_ID_912', 'Cefoxitin (sodium salt)', 'SCHEMBL41178', 'Cefoxitin sodium (JAN/USP)', 'MLS001076334', 'MLS002222151', 'BIDD:GT0505', 'SPECTRUM1502031', 'CEFOXITIN SODIUM [JAN]', 'CEFOXITIN SODIUM [USAN]', 'CEFOXITIN SODIUM [VANDF]', 'CHEMBL1200530', 'Cefoxitin for peak identification', 'HMS501M18', 'CEFOXITIN SODIUM [WHO-DD]', 'GNWUOVJNSFPWDD-XMZRARIVSA-M', 'HMS1570H05', 'HMS1921F14', 'HMS2092P11', 'HMS2097H05', 'HMS2232E15', 'HMS3259K10', 'HMS3714H05', 'CEFOXITIN SODIUM SALT [MI]', 'BCP12069', 'HY-B1117', 'Tox21_113485', '35607-66-0 (acid)', 'CCG-39693', 'CEFOXITIN IN PLASTIC CONTAINER', 'AKOS024464829', 'CEFOXITIN SODIUM [ORANGE BOOK]', 'AC-1303', 'CS-4716', 'NC00556', '(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Sodium Salt', 'AS-56725', 'Sodium (6R-cis)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'C3602', 'C-2480', 'C08106', 'D00913', 'A821839', '(R)-4-ISOPROPYL-5,5-DIPHENYL-2-OXAZOLIDINONE', 'Q27106110', 'Cefoxitin sodium salt, Antibiotic for Culture Media Use Only', '(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[420]oct-2-ene-2-carboxylic Acid Sodium Salt', 'Monosodium  (6R,7R)-3-carbamoyloxymethyl-7-methoxy-8-oxo-7-((thiophen-2-ylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-,(6R,7S)-', 'sodium;(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'cefoxitin', 'Cefoxitin (sodium)', '33564-30-6']	427.050792	0.0438900000000007	missing	mcebio	pluskal_mce_1D1_J6_id
LSLYOANBFKQKPT-UHFFFAOYSA-N	LSLYOANBFKQKPT	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1	fenoterol	"['fenoterol', 'Phenoterol', '13392-18-2', 'Fenoterolum', 'Berotec', 'Fenoterolum [INN-Latin]', 'Partusisten', 'TH 1165', '5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol', 'TH 1165A', '1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-((4-hydroxyphenyl)isopropylamino)ethane', '5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol', 'Th-1165;Phenoterol', '3,5-Dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)benzyl alcohol', ""1-(p-Hydroxyphenyl)-2-((beta-hydroxy-beta-(3',5'-dihydroxyphenyl))ethyl)aminopropane"", 'Th-1165a', 'CHEMBL32800', 'CHEBI:149226', '5-{1-Hydroxy-2-[2-(4-hydroxy-phenyl)-1-methyl-ethylamino]-ethyl}-benzene-1,3-diol', 'fenoterol HBr', 'TH 1165A [AS HYDROBROMIDE SALT]', 'Dosberotec', '1,3-Benzenediol, 5-(1-hydroxy-2-((2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-', 'Airum', 'CHEMBL537445', '391234-95-0', '1,3-Benzenediol,5-[(1S)-1-hydroxy-2-[[(1R)-2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-', 'NSC-757811', 'Fenoterol (USAN/INN)', 'BRN 2157041', 'Fenoterol [USAN:INN:BAN]', '5-(1-hydroxy-2-(1-(4-hydroxyphenyl)propan-2-ylamino)ethyl)benzene-1,3-diol', 'Berotec (Salt/Mix)', 'Spectrum_001246', 'Partusisten (Salt/Mix)', 'Prestwick0_000282', 'Prestwick1_000282', 'Prestwick2_000282', 'Prestwick3_000282', 'Spectrum2_001388', 'Spectrum3_000915', 'Spectrum4_001014', 'Spectrum5_001572', 'SCHEMBL5009', 'Lopac0_000544', 'BSPBio_000184', 'GTPL557', 'KBioGR_001507', 'KBioSS_001726', 'DivK1c_000405', 'SPBio_001376', 'SPBio_002403', 'BPBio1_000204', 'TH 1165A FREE BASE', 'TH-1165A FREE BASE', 'DTXSID4023046', 'KBio1_000405', 'KBio2_001726', 'KBio2_004294', 'KBio2_006862', 'KBio3_001890', '3,5-Dihydroxy-.alpha.-(((p-hydroxy-.alpha.-methylphenethyl)amino)methyl)benzyl alcohol', 'NINDS_000405', 'HMS3886D03', 'BCP29485', 'HY-B0976', 'BDBM50131281', 'BDBM50221768', 's5769', 'AKOS015964608', 'CCG-204634', 'CS-4466', 'DB01288', 'NSC 757811', 'SDCCGSBI-0050527.P004', '5-(1-hydroxy-2-{[2-(4-hydroxyphenyl)-1-methylethyl]amino}ethyl)benzene-1,3-diol', '5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-1,3-benzenediol', 'Benzyl alcohol, 3,5-dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)-', 'IDI1_000405', 'NCGC00015430-02', 'NCGC00015430-03', 'NCGC00015430-11', 'NCGC00162181-01', 'AC-13630', 'SBI-0050527.P003', 'AB00053590', 'NS00002340', 'D04157', 'AB00053590_10', 'EN300-18530961', 'L000255', 'Q420188', 'BRD-A97104540-004-04-4', 'BRD-A97104540-004-08-5', 'Th-1165;Th 1165;Th1165; Phenoterol;Partusisten', ""1-(p-Hydroxyphenyl)-2-((.beta.-hydroxy-.beta.-(3',5'-dihydroxyphenyl))ethyl)aminopropane"", 'Benzyl alcohol, 3,5-dihydroxy-.alpha.-(((p-hydroxy-.alpha.-methylphenethyl)amino)methyl)-', 'rac-(2S)-N-[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-1-(4-hydroxyphenyl)propan-2-amonium bromide', 'BBL023034', 'STL356034', '1944-12-3', 'Fenoterol (hydrobromide)', 'Fenoterol hydrobromide', 'Fenoterol-d6 Hydrobromide', 'Phenoterol hydrobromide', 'Fenoterol bromide', 'DTXSID5045419', 'CHEBI:31601', '1286129-04-1', '(R*,S*)-(+/-)-FenoterolHydrobromide', ""2-(3,5-Dihydroxyphenyl)-2-hydroxy-2'-(4-hydroxyphenyl)-1'-methyldiethylamine hydrobromide"", 'Fenoterol bromide;Th-1165a;Phenoterol hydrobromide', 'DTXCID3025419', '1,3-Benzenediol,5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-,hydrobromide', 'CAS-1944-12-3', 'SR-01000075873', 'Fenoterol hydrobromide (JAN)', 'Fenoterol hydrobromide [JAN]', 'Prestwick_667', 'Berotec (TN)', 'NCGC00016721-01', 'MLS001056741', 'SCHEMBL121549', 'SPECTRUM1501007', 'HY-B0976A', 'REGID_for_CID_5702161', 'HMS1568J06', 'HMS1921B11', 'Pharmakon1600-01501007', 'BCP28959', 'EINECS 217-742-8', 'Tox21_110581', 'Tox21_500544', 'CCG-38987', 'MFCD00079288', 'NSC757811', 's5768', 'AKOS015909691', 'Tox21_110581_1', 'CS-5285', 'KS-5090', 'LP00544', 'NCGC00015430-06', 'NCGC00093932-01', 'NCGC00093932-02', 'NCGC00093932-03', 'NCGC00093932-04', 'NCGC00261229-01', 'SMR000326705', 'EU-0100544', 'FT-0668501', 'FT-0668502', 'VU0243157-4', 'D01428', 'F 1016', 'F85328', 'J-012593', 'SR-01000075873-1', 'SR-01000075873-6', 'Q27114503', 'Fenoterol hydrobromide, British Pharmacopoeia (BP) Reference Standard', 'Fenoterol hydrobromide, European Pharmacopoeia (EP) Reference Standard', '1,3-Benzenediol, 5-(1-hydroxy-2-((2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-, HBr', '1-(3,5-Dihydroxy-phenyl)-2-((1-(4-hydroxybenzyl)ethyl)amino)-ethanol hydrobromide', '5-(1-hydroxy-2-(1-(4-hydroxyphenyl)propan-2-ylamino)ethyl)benzene-1,3-diol hydrobromide', '5-(1-Hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol (HBr)', '5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide', 'Fenoterol for peak identification, European Pharmacopoeia (EP) Reference Standard', '5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]benzene-1,3-diol hydrobromide', 'Benzyl alcohol, 3,5-dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)-, hydrobromide', 'Th-1165a; Phenoterol (hydrobromide)', 'fenoterol', 'Fenoterol (hydrobromide)', '1944-12-3']"	303.147058	0.5609499999999998	both	mcebio	pluskal_mce_1D1_J6_id
DKYWVDODHFEZIM-NSHDSACASA-N	DKYWVDODHFEZIM	CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1	C[C@H](C(=O)O)c1cc(C(=O)c2ccccc2)ccc1	DEXKETOPROFEN	['DEXKETOPROFEN', '22161-81-5', '(S)-(+)-Ketoprofen', '(S)-Ketoprofen', '(+)-Ketoprofen', '(S)-2-(3-benzoylphenyl)propanoic acid', '(2S)-2-(3-benzoylphenyl)propanoic acid', 'S-(+)-Ketoprofen', 'Dexketoprofen [INN]', 'Arveles', '(+)-3-Benzoylhydratropic acid', '(+)-(S)-m-Benzoylhydratropic acid', 'Hydratropic acid, m-benzoyl-, (+)-', 'Ketoprofen, (s)-', '(S)-3-Benzoyl-alpha-methylbenzeneacetic acid', 'CHEMBL75435', '(S)-(+)-2-(3-Benzoylphenyl)propionic acid', 'CHEBI:76128', '6KD9E78X68', 'MFCD00673316', 'Dexketoprofen (INN)', '(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid', 'SMR000857177', '(S)-Ketoprofen;Dexketoprofen', 'Dexketoprofen [INN:BAN]', 'UNII-6KD9E78X68', '9KL', '(S)-2-(3-Benzoylphenyl)propionic acid', 'BiomolKI_000007', '(S)-(+)-Ketoprofen?', 'BiomolKI2_000017', 'SCHEMBL66987', 'BMK1-B7', 'MLS001333189', 'MLS001333190', 'Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (S)-', 'DEXKETOPROFEN [WHO-DD]', '(S)-(+)-Ketoprofen, 99%', 'DTXSID40905141', 'DKYWVDODHFEZIM-NSHDSACASA-N', 'HMS2090M22', 'HMS2234M14', 'BCP13810', 'HY-B2137', 'BDBM50088570', 's5192', '2-(3-Benzoyl-phenyl)-propionic acid', 'AKOS015913672', 'AC-8103', 'CCG-100611', 'CS-8173', 'DB09214', 'NCGC00142585-01', 'NCGC00142585-02', 'AS-17683', 'BK166230', '(S)-2-(3-Benzoyl-phenyl)-propionic acid', 'NS00121038', '(+)-2-(3-BENZOYLPHENYL)PROPIONIC ACID', '(S)-(+)-2-(3-benzoylphenyl) propionic acid', '(S)-(+)-3-Benzoyl-?-methylbenzeneacetic Acid', 'D07269', 'D94685', '(2S)-2-(3-BENZOYLPHENYL)PROPIONIC ACID', '(S)-(+)-3-Benzoyl-alpha-methylbenzeneacetic 5', 'AB00918363-05', 'EN300-7359590', '(S)-(+)-3-Benzoyl-alpha-methylbenzeneacetic acid', 'A878675', 'Q425440', 'S-(+)-Ketoprofen; (S)-ketoprofen; Dexketoprofen', 'W-201922', '(.ALPHA.S)-3-BENZOYL-.ALPHA.-METHYLBENZENEACETIC ACID', 'Benzeneacetic acid, 3-benzoyl-.alpha.-methyl-, (.alpha.S)-', 'BENZENEACETIC ACID, 3-BENZOYL-.ALPHA.-METHYL-, (S)-', 'Benzeneacetic acid, 3-benzoyl-?-methyl-, (S)-Hydratropic acid, m-benzoyl-, (+)-', '(S)-Ketoprofen; Dexketoprofen', 'DEXKETOPROFEN', 'S-(+)-Ketoprofen', '22161-81-5']	254.094294	2.9415700000000014	both	mcebio	pluskal_mce_1D1_J6_id
RSXUEYFLDNUILS-UHFFFAOYSA-N	RSXUEYFLDNUILS	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1	163521-19-5	['163521-19-5', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylic acid', 'Vilazodone Carboxylic acid', 'Vilazodone metabolite M10', '93K783WZV4', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid', '2-Benzofurancarboxylic acid, 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-', '2-Benzofurancarboxylic acid, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxylic acid', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid', '5-{4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxylic acid', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxylic acid', 'RSXUEYFLDNUILS-UHFFFAOYSA-N', 'UNII-93K783WZV4', 'SCHEMBL2162650', 'DTXSID70458579', 'BCP12355', 'CS-M1885', 'HY-I0177', 'MFCD09833264', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carboxybenzofuran-5-yl)piperazine', 'AKOS016004184', 'CS-14419', 'FT-0705778', 'I11783', 'A882566', 'cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylicacid', 'Vilazodone Carboxy Acid', 'DA-18280', '163521-19-5', 'Vilazodone carboxylic acid', '163521-19-5']	442.200491	3.2273000000000014	positive	mcebio	pluskal_mce_1D1_J6_id
JSWZEAMFRNKZNL-UHFFFAOYSA-N	JSWZEAMFRNKZNL	Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1	Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1	alosetron	['alosetron', '122852-42-0', 'Lotronex', 'GR68755', 'CHEBI:253342', 'Alosetron (INN)', 'UNII-13Z9HTH115', 'A03AE01', '13Z9HTH115', '1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-', '2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one', 'DTXSID6044278', 'ALOSETRON [INN]', 'Alosetron [INN:BAN]', 'MLS001401464', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-1-one', '5-Methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one', 'NCGC00167528-01', 'SMR000469211', 'alosetronum', '2,3,4,5-Tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrido[4,3-b]indol-1-one', '5-methyl-2-((4-methyl-1H-imidazol-5-yl)methyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one', '5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indol-1-one', '5-methyl-2-((5-methyl-1h-imidazol-4-yl)methyl)-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indol-1-one', 'ALOSETRON [MI]', 'ALOSETRON [VANDF]', 'SCHEMBL631', 'ALOSETRON [WHO-DD]', 'CHEMBL1110', 'cid_60758', 'GTPL2296', 'DTXCID4024278', 'BDBM93624', 'HMS3745K07', 'BCP14060', 'BDBM50014558', 'HY-70050A', 'AKOS027427023', 'CS-0640', 'DB00969', 'AS-83859', 'FT-0631108', 'NS00070901', 'D07129', 'AB00698548-07', 'A804977', 'EN300-18563823', 'Q416463', 'Q-200612', '5-Methyl-2-(5-methyl-1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-pyrido[4,3-b]indol-1-one', '5-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one', '2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrido[4,3-b]indol-1one', '5-Methyl-2-(5-methyl-3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-pyrido[4,3-b]indol-1-one hydrochloride', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrid[4,3-b]indol-1-one;hydrochloride', 'test_ligand_3', 'GTPL12214', '122852-69-1', 'Alosetron (Hydrochloride)', 'ALOSETRON HYDROCHLORIDE', 'Alosetron HCl', 'GR 68755c', '132414-02-9', 'Alosetron Hydrochloride(1:X)', 'Lotrpnex', 'Alosetron hydrochloride [USAN]', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one hydrochloride', 'GR 68755', 'Alosetron (Hydrochloride(1:X))', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;hydrochloride', 'GR 68755X', 'GR-68755C', '2F5R1A46YW', 'DTXSID8044208', '1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-, hydrochloride (1:1)', '2,3,4,5-Tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrido[4,3-b]indol-1-one hydrochloride', 'GR 68755;GR 68755X', '122852-69-1 (HCl)', '1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-, monohydrochloride', '2,3,4,5-Tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one monohydrochloride', '2,3,4,5-Tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1H-pyrido[4,3-b]indol-1-one Hydrochloride', 'Alosetron hydrochloride (USAN)', 'DTXCID6024208', 'GR 68755 (Hydrochloride(1:X));GR 68755X (Hydrochloride(1:X))', 'CHEBI:53783', 'CAS-122852-69-1', 'HSDB 7055', 'UNII-2F5R1A46YW', 'Lotrpnex (TN)', '5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride', 'SCHEMBL806', 'ALOSETRON HCL [VANDF]', 'REGID_for_CID_60758', 'Alosetron hydrochloride- Bio-X', 'CHEMBL1200885', 'AMY33432', 'BCP08834', 'ALOSETRON HYDROCHLORIDE [MI]', 'Tox21_112525', 'AC-022', 'HY-70050C', 'MFCD03453647', 's4694', 'ALOSETRON HYDROCHLORIDE [HSDB]', 'AKOS015889472', 'AKOS015961658', 'Tox21_112525_1', 'ALOSETRON HYDROCHLORIDE [MART.]', 'CCG-100910', 'CCG-267816', 'CS-0642', 'NC00160', 'ALOSETRON HYDROCHLORIDE [USP-RS]', 'ALOSETRON HYDROCHLORIDE [WHO-DD]', 'NCGC00167528-02', '1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2((5-methyl-1H-imidazol-4-yl)methyl)-, monohydrochloride', 'Alosetron hydrochloride, >=98% (HPLC)', 'BA166465', 'BS-42103', 'GR-68755', 'ALOSETRON HYDROCHLORIDE [ORANGE BOOK]', 'FT-0631109', 'FT-0661526', 'A14989', 'ALOSETRON HYDROCHLORIDE [USP MONOGRAPH]', 'D02829', 'D88551', 'A804978', 'Q-200613', 'Q27124209', 'GR 68755C; GR 68755; GR 68755X;GR68755C; GR68755; GR68755X', '2,3,4,5-Tetrahydro-5-methyl-2-[(5-methyl-1-H-imidazol-4-yl)methyl]-1H-pyrido[4,3-b]indol-1-one hydrochloride', '5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-3,4-dihydro-2H-pyrido[4,3-b]indol-1(5H)-one hydrochloride', 'GR 68755C; GR 68755 (Hydrochloride); GR 68755X (Hydrochloride)', 'alosetron', 'Alosetron (Hydrochloride)', '122852-69-1']	294.148061	1.7610599999999996	positive	mcebio	pluskal_mce_1D1_J6_id
RAOCRURYZCVHMG-UHFFFAOYSA-N	RAOCRURYZCVHMG	CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2	CCCOc1cc2c(cc1)nc(NC(=O)OC)[nH]2	Oxibendazole	['Oxibendazole', '20559-55-1', 'Loditac', 'Filaribits Plus', 'Anthelcide EQ', 'Oxibendazolo', 'Oxibendazolum', 'SK&F 30310', 'Methyl 5-propoxy-2-benzimidazolecarbamate', 'methyl (5-propoxy-1h-benzo[d]imidazol-2-yl)carbamate', 'Oxibendazole D7', 'Oxibendazolum [INN-Latin]', 'EINECS 243-877-7', 'Oxibendazolo [INN-Spanish]', 'Methyl 5-n-propoxy-2-benzimidazole carbamate', 'SKF 30310', 'NSC-758459', 'UNII-022N12KJ0X', '5-Propoxy-2-benzimidazolecarbamic acid methyl ester', 'DTXSID5045625', 'methyl N-(6-propoxy-1H-benzimidazol-2-yl)carbamate', '022N12KJ0X', '2-BENZIMIDAZOLECARBAMIC ACID, 5-PROPOXY-, METHYL ESTER', 'Carbamic acid, (5-propoxy-1H-benzimidazol-2-yl)-, methyl ester', 'N-(2-(5-Propoxybenzimidazolyl)) methyl carbamate', 'SK&F-30310', 'Carbamic acid, N-(6-propoxy-1H-benzimidazol-2-yl)-, methyl ester', 'MLS000069646', 'DTXCID3025625', 'methyl N-(5-propoxy-1H-benzimidazol-2-yl)carbamate', 'MFCD00133728', 'NSC 758459', 'N-(Propoxy-5, benzimidazolyl)-2, carbamate de methyle', 'NCGC00018238-04', '(5-Propoxy-1H-benzimidazol-2-yl)carbamic acid methyl ester', 'SMR000058208', 'Oxibendazole 100 microg/mL in Acetonitrile', 'Oxibendazolum (INN-Latin)', 'Oxibendazolo (INN-Spanish)', 'OXIBENDAZOLE (MART.)', 'OXIBENDAZOLE [MART.]', 'AJ119,(+)', 'CAS-20559-55-1', 'ALBENDAZOLE IMPURITY I (EP IMPURITY)', 'ALBENDAZOLE IMPURITY I [EP IMPURITY]', 'oxibendazol', 'oxybendazole', 'methyl 5-n-propoxy-2-benzimidazolecarbamate', 'Oxibendazole [USAN:INN:BAN]', 'Oxibendazole; Methyl N-(5-propoxy-1H-benzimidazol-2-yl)carbamate; SKF-30310', 'Anthelcide EQ Paste', 'Anthelcide EQ (TN)', 'Oxibendazole, ~98%', 'Spectrum_001699', 'N-(Propoxy-5, benzimidazolyl)-2, carbamate de methyle [French]', 'Anthelcide EQ Suspension', 'Spectrum2_001556', 'Spectrum3_001951', 'Spectrum4_000836', 'Spectrum5_001219', 'OXIBENDAZOLE [MI]', 'Oxibendazole (USAN/INN)', 'OXIBENDAZOLE [INN]', 'OXIBENDAZOLE [USAN]', 'cid_4622', 'Methyl (5-propoxy-1H-benzimidazol-2-yl)carbamate', 'BSPBio_003551', 'KBioGR_001411', 'KBioSS_002179', 'MLS006011733', 'DivK1c_000096', 'SCHEMBL168101', 'SPECTRUM1503373', 'SPBio_001432', 'CHEMBL1087630', 'BDBM31048', 'CHEBI:92907', 'HMS500E18', 'KBio1_000096', 'KBio2_002179', 'KBio2_004747', 'KBio2_007315', 'KBio3_002864', 'OXIBENDAZOLE [GREEN BOOK]', 'NINDS_000096', 'RAOCRURYZCVHMG-UHFFFAOYSA-N', 'HMS1922A22', 'HMS2090F21', 'HMS2094M09', 'HMS3713J18', 'Pharmakon1600-01503373', 'HY-B0299', 'Tox21_110844', 'CCG-39334', 'NSC758459', 's1851', 'AKOS015895323', 'Tox21_110844_1', 'AC-8714', 'CCG-220608', 'DB04910', 'IDI1_000096', 'NCGC00018238-01', 'NCGC00018238-02', 'NCGC00018238-03', 'NCGC00018238-05', 'NCGC00018238-06', 'NCGC00018238-07', 'NCGC00018238-08', 'NCGC00018238-09', 'NCGC00023557-03', 'NCGC00023557-04', 'NCGC00023557-05', 'AS-12166', 'SY067010', '5-propoxy-2-(carbomethoxyamino)benzimidazole', 'FT-0630464', 'NS00003293', 'O0499', 'C73898', 'D05293', 'methyl 5-propoxy-1H-benzimidazol-2-ylcarbamate', 'AB00052350-06', 'AB00052350_07', 'AB00052350_08', 'Oxibendazole, VETRANAL(TM), analytical standard', 'A814696', 'AJ-119/34637010', 'SR-01000000182', 'SR-05000002065', 'Q7115623', 'SR-01000000182-2', 'SR-05000002065-1', 'W-107609', 'BRD-K52075715-001-02-6', 'BRD-K52075715-001-03-4', 'BRD-K84514357-001-02-9', 'Methyl (6-propoxy-1H-benzo[d]imidazol-2-yl)carbamate', 'N-(6-propoxy-1H-benzimidazol-2-yl)carbamic acid methyl ester', 'Oxibendazole, European Pharmacopoeia (EP) Reference Standard', '1173019-44-7', 'STL301145', 'DB-045281', 'Oxibendazole', 'Oxibendazole', '20559-55-1']	249.111341	1.25856	positive	mcebio	pluskal_mce_1D1_J6_id
VLZBRVJVCCNPRJ-KPHUOKFYSA-N	VLZBRVJVCCNPRJ	NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)C1CC1C(=O)O	N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O	201943-63-7	"['201943-63-7', 'LY341495', 'LY 341495', 'LY-341495', '(2S)-2-AMINO-2-[(1S,2S)-2-CARBOXYCYCLOPROP-1-YL]-3-(XANTH-9-YL) PROPANOIC ACID', '2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine', 'CHEMBL432038', '9H-Xanthene-9-propanoic acid, alpha-amino-alpha-[(1S,2S)-2-carboxycyclopropyl]-, (alphaS)-', '(1S,2S)-2-((S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl)cyclopropanecarboxylic acid', '(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid', '(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropanecarboxylic acid', 'Z99', 'SCHEMBL481153', 'GTPL1378', 'GTPL1399', 'CHEBI:93224', 'DTXSID50942264', 'HMS3267B15', 'BDBM50062522', 'AKOS024456466', 'BCP9000885', 'CS-0343', 'NCGC00025041-02', '[3H]LY341495', 'HY-70059', 'MS-25484', 'LY-341,495', 'A926529', 'SR-01000597370', 'J-501015', 'Q6460424', 'SR-01000597370-1', 'BRD-K69763916-001-01-7', ""[3H]alpha-9'-xantheylmethyl-2-(carboxycyclopropyl)glycine"", '(1S,2S)-2-[(S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cyclopropanecarboxylic acid', '(1S,2S)-2-[1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cyclopropanecarboxylic acid', '(2S)-2-Amino-2-[(1S,2S)-2-carboxycy cloprop-1-yl]-3-(xanth-9-yl) propanoic acid', '(alphaS)-alpha-Amino-alpha-[(1S,2S)-2-carboxycyclopropyl]-9H-xanthene-9-propanoic acid', '(S)-2-[(S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cyclopropanecarboxylic acid', '2(S)-Amino-2-[2(S)-carboxy-1(S)-cyclopropyl]-3-(9H-xanthen-9-yl)propionic acid', '2-[1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cyclopropanecarboxylic acid(LY341495)', '(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-cyclopropanecarboxylic acid', 'LY 341495;LY-341495', '201943-63-7', 'LY341495', '201943-63-7']"	353.126323	1.7828599999999997	both	mcebio	pluskal_mce_1D1_J6_id
SPFYMRJSYKOXGV-UHFFFAOYSA-N	SPFYMRJSYKOXGV	CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1	CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1	Enrofloxacin	['Enrofloxacin', '93106-60-6', 'Baytril', 'Enrofloxacine', 'CFPQ', 'Enrofloxacino', 'Enrofloxacinum', 'BAY VP 2674', 'endrofloxicin', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'ERFX', 'Enrofloxacinum [Latin]', 'Enroxil', 'HSDB 6952', 'UNII-3DX3XEK1BN', '3DX3XEK1BN', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'MFCD00792463', 'Baytril (TN)', 'N-Ethylciprofloxacin', 'NSC-758616', 'BRN 5307824', 'Enrofloxacin for veterinary use', 'CCRIS 8214', 'DTXSID1045619', 'CHEBI:35720', '3-Quinolinecarboxylic acid, 1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-', 'MLS000069441', 'DTXCID9025619', 'Enrofloxacin [USAN:USP:INN:BAN]', '1,4-Dihydro-1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-3-quinolinecarboxylic acid', 'NSC 758616', 'BAY Vp 2674;PD160788', 'Enrofloxacinum (Latin)', 'NCGC00018143-04', 'CPD000059011', 'PD160788', 'SMR000059011', 'ENROFLOXACIN (MART.)', 'ENROFLOXACIN [MART.]', '3-Quinolinecarboxylic acid, 1,4-dihydro-1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-', 'ENROFLOXACIN (USP-RS)', 'ENROFLOXACIN [USP-RS]', 'Enrofloxacine [French]', 'Enrofloxacino [Spanish]', 'ENROFLOXACIN (USP IMPURITY)', 'ENROFLOXACIN [USP IMPURITY]', 'Enrofloxacin (USAN:USP:INN:BAN)', 'ENROFLOXACIN (USP MONOGRAPH)', 'ENROFLOXACIN [USP MONOGRAPH]', 'Enrofloxacin base', 'Bay-Vp-2674', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid', 'CAS-93106-60-6', 'Enrofloxacin [USAN:BAN:INN]', 'ENROFLOXACIN FOR VETERINARY USE (EP IMPURITY)', 'ENROFLOXACIN FOR VETERINARY USE (EP MONOGRAPH)', 'ENROFLOXACIN FOR VETERINARY USE [EP IMPURITY]', 'ENROFLOXACIN FOR VETERINARY USE [EP MONOGRAPH]', 'Quellaxcin', 'Enroflox', 'Enroquin', 'Enrosite', 'Tenotryl', 'Zobuxa', 'EnroMed', 'EnrositeFlavored', 'FluroxinFlavored', 'EnrofloxacinFlavored', 'Enroflox 100', 'EnroMed 100', 'Enroquin Antibacterial', 'SolutionKitsEnrofloxacin', 'Enroflox Chewable Tablets', 'Opera_ID_1106', 'Enrofloxacin (USP/INN)', 'ENROFLOXACIN [MI]', 'ENROFLOXACIN 100', 'Enrofloxacin (USAN/INN)', 'ENROFLOXACIN [INN]', 'Fluroxinfor Dogs 2.27%', 'ENROFLOXACIN [HSDB]', 'ENROFLOXACIN [USAN]', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-Fluoro-1,4-Dihydro-4-Oxo-3-Quinolonecarboxylic Acid', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid', 'Enrofloxacin Flavored Tablets', 'BAY-Vp2674', 'Baytril Soft Chewable Tablets', 'MLS001076496', 'MLS001424169', 'CHEMBL15511', 'SCHEMBL149150', 'SPECTRUM1503721', 'Baytril 100 Injectable Solution', 'ENROFLOXACIN [GREEN BOOK]', 'HMS2052O09', 'HMS2090E12', 'HMS2093I21', 'HMS2234M11', 'HMS3373P14', 'HMS3394O09', 'HMS3715B18', 'Pharmakon1600-01503721', 'BCP15457', 'HY-B0502', 'Enrofloxacin, >=98.0% (HPLC)', 'Tox21_110831', 'DL-384', 'Enroflox Injection for Dogs 2.27%', 'NSC758616', 's3059', 'AKOS005530685', 'BAY-Vp2674;PD160788', 'Tox21_110831_1', 'AC-7614', 'CCG-101102', 'DB11404', 'KS-5010', 'NC00352', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid', '1-cyclopropyl-7-(4-ethylpiperazinyl)-6-fluoro-4-oxohydroquinoline-3-carboxylic acid', 'Baytril Antibacterial Injectable Solution', 'NCGC00018143-01', 'NCGC00018143-02', 'NCGC00018143-03', 'NCGC00018143-05', 'NCGC00021632-03', 'SY052755', 'SBI-0206725.P001', 'E0786', 'Enrofloxacin 1000 microg/mL in Acetonitrile', 'FT-0625663', 'FT-0667862', 'NS00010889', 'Enrofloxacin Antibacterial Injectable Solution', 'D02473', 'F81544', 'AB00384269-16', 'AB00384269_17', 'AB00384269_18', 'Enrofloxacin, VETRANAL(TM), analytical standard', 'A844445', 'Q414413', 'SR-01000000045', 'SR-01000000045-3', 'BRD-K76534306-001-11-0', 'Enrofloxacin, European Pharmacopoeia (EP) Reference Standard', 'Enrofloxacin, United States Pharmacopeia (USP) Reference Standard', 'Baytril Antibacterial Tablets, Baytril Taste Tabs Antibacterial Tablets', '1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-3-quinolinecarboxylic acid', 'Enrofloxacin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Enrofloxacin, Pharmaceutical Secondary Standard; Certified Reference Material', '1,4-Dihydro-1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-3-quinolineca rboxyl acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-ethyl-1-piperazinyl)-3-quinoline-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-ethyl-1-piperazinyl)-3-quinolinecarboxylic acid', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3- quinolonecarboxylic acid', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3-quinolineca rboxyl acid', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, 9CI', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid', '1-CYCLOPROPYL-7-(4-ETHYLPIPERAZINO)-6-FLUORO-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID', 'Enrofloxacin-[d5]', 'ALBB-030792', 'BBL009982', 'STK711109', 'DB-057368', 'BAY Vp 2674; PD160788', 'Enrofloxacin', 'Enrofloxacin', '93106-60-6']	359.16452	2.35175	both	mcebio	pluskal_mce_1D1_J7_id
HPSWAEGGWLOOKT-VUNDNAJOSA-N	HPSWAEGGWLOOKT	OCC1OC(Oc2cc(C=Cc3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Mulberroside A	"['Mulberroside A', '102841-42-9', 'OJU5SVA08B', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'MulberrosideA', 'Mulberroside-A', 'UNII-OJU5SVA08B', 'N1520', 'CHEMBL455619', 'SCHEMBL22498775', 'CHEBI:177974', 'DTXSID901030445', 'HY-N0619', 'BDBM50529592', 'MFCD16294844', 's9075', 'AKOS030526209', 'CCG-270083', 'CS-4679', '3-{(E)-2-[4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl}-5-hydroxyphenyl beta-D-glucopyranoside', 'AC-34709', 'AS-56590', 'A904166', 'Q-100952', 'Q6933784', ""[2,5'-dihydroxy-4,3'-bis(beta-d-glucopyranosyloxy)-trans-stilbene]"", '(2S,3R,4S,5S,6R)-2-(3-Hydroxy-4-((E)-3-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)styryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '.BETA.-D-GLUCOPYRANOSIDE, 3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL', '3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE', 'cis-Mulberroside A', '2-[2-[3-Hydroxy-5-(beta-D-glucopyranosyloxy)phenyl]ethenyl]-5-(beta-D-glucopyranosyloxy)phenol', 'Mulberroside A', 'Mulberroside A', '102841-42-9']"	568.179206	-4.333459999999992	both	mcebio	pluskal_mce_1D1_J7_id
WBLZUCOIBUDNBV-UHFFFAOYSA-N	WBLZUCOIBUDNBV	O=C(O)CC[N+](=O)[O-]	O=C(O)CC[N+](=O)[O-]	3-nitropropionic acid	['3-nitropropionic acid', '3-Nitropropanoic acid', '504-88-1', 'Bovinocidin', 'Hiptagenic acid', 'beta-Nitropropionic acid', '3-Nitropropionate', 'Propanoic acid, 3-nitro-', 'Propionic acid, 3-nitro-', '3-NP acid', 'beta-Nitropropanoic acid', 'NCI-C03076', 'NSC 64266', '3-nitro-propionic acid', 'BOVINOCIDIN (3-nitropropionic acid)', 'NITROPROPIONIC ACID, BETA', '.beta.-Nitropropionic acid', '3-NPA', 'beta-Nitropropanoate', '3-Nitroporpionic Acid', 'CHEBI:16348', 'MFCD00007406', 'QY4L0FOX0D', 'BNP', 'CHEMBL451226', 'DTXSID1020982', 'NSC64266', 'NSC-64266', '3-nitro-1-propionate', '3NP', 'DTXCID10982', 'CAS-504-88-1', 'CCRIS 454', 'HSDB 4147', 'Nitropropionic aci, beta', 'SR-01000076030', 'EINECS 208-003-0', 'UNII-QY4L0FOX0D', 'BRN 1759889', '3-NP', 'b-nitropropionic acid', 'Spectrum_001674', '3-Nitro-Propanoic acid', 'SpecPlus_000692', 'beta -nitropropionic acid', 'Nitropropionic acid, 3-', 'Spectrum2_000876', 'Spectrum3_000993', 'Spectrum4_001119', 'Spectrum5_001895', 'Lopac-N-5636', 'WLN: WN2VQ', 'Nitropropionic acid, .beta.', '3-Nitropropionic acid, 8CI', 'Lopac0_000838', 'SCHEMBL70072', 'BSPBio_002685', 'KBioGR_001598', 'KBioSS_002154', '4-02-00-00771 (Beilstein Handbook Reference)', 'MLS001066410', '3-Nitropropionic acid, 97%', 'DivK1c_006788', 'SPECTRUM1504206', 'SPBio_000951', '3-Nitropropionic acid, >=97%', 'BDBM82201', 'KBio1_001732', 'KBio2_002154', 'KBio2_004722', 'KBio2_007290', 'KBio3_001905', 'HMS2235N03', 'HMS3262H17', 'HMS3369D16', 'HMS3865D03', 'Propanoic acid, 3-nitro- (9CI)', 'BCP15066', 'Tox21_202460', 'Tox21_303007', 'Tox21_500838', 'BDBM50480795', 'CCG-40325', 's3652', '3-NITROPROPIONIC ACID [HSDB]', 'AKOS006221915', 'AKOS015833440', '504-88-1 (FREE ACID)', 'CS-W013591', 'HY-W012875', 'LP00838', 'SDCCGMLS-0066769.P001', 'SDCCGSBI-0050815.P003', '3-Nitropropanoic acid; 3-nitropropanoate', 'NCGC00015744-01', 'NCGC00015744-02', 'NCGC00015744-03', 'NCGC00015744-04', 'NCGC00015744-05', 'NCGC00015744-06', 'NCGC00015744-07', 'NCGC00015744-11', 'NCGC00094169-01', 'NCGC00094169-02', 'NCGC00094169-03', 'NCGC00094169-04', 'NCGC00256389-01', 'NCGC00260009-01', 'NCGC00261523-01', 'SMR000471863', 'SY110140', '3-Nitropropionic acid - CAS 504-88-1', 'EU-0100838', 'FT-0632243', 'NS00032068', 'C05669', 'F17743', 'N 5636', '2-(4-Nitrophenylamino)thiazole-4-carboxylicacid', 'Q223104', 'SR-01000076030-1', 'SR-01000076030-5', 'DB-008848', 'β-Nitropropionic acid; Bovinocidin', '3-nitropropionic acid', '3-Nitropropanoic acid', '504-88-1']	119.021858	-0.2621999999999997	negative	mcebio	pluskal_mce_1D1_J7_id
ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	ATDBDSBKYKMRGZ	COc1c2c(=O)cc(CO)oc2cc2c1CC(C(C)(C)O)O2	COc1c2c(=O)cc(CO)oc2cc2c1C[C@@H](C(C)(C)O)O2	Cimifugin	['Cimifugin', '37921-38-3', 'Cimitin', '(2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one', 'C09000', 'AKOS015896760', 'AC1L9C0B', 'CHEBI:3701', 'GTPL12555', 'DTXSID10331690', 'HY-N0634', 'MFCD23105630', 's9028', 'ZINC04097841', 'CCG-267533', 'CS-3794', 'AC-34701', 'MS-24427', 'Q27106170', '(2S)-2,3-Dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one', '(2S)-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one', '(S)-7-(Hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-5H-furo[3,2-g]chromen-5-one', 'Cimifugin', 'Cimifugin', '37921-38-3']	306.110338	0.8055299999999999	positive	mcebio	pluskal_mce_1D1_J7_id
QNGLGYGLDBOCKJ-KFBATPRUSA-N	QNGLGYGLDBOCKJ	C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)C1=CO)C=c1[nH]c(=C(CC(=O)O)C3=NC(=C2)C(C)C3CCC(=O)O)c(C(=O)O)c1C	C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)/C1=C/O)C=c1[nH]c(=C(CC(=O)O)C3=NC(=C2)[C@@H](C)[C@@H]3CCC(=O)O)c(C(=O)O)c1C	Sodium copper chlorophyllin B	['Sodium copper chlorophyllin B', 'W291NWW1C0', 'UNII-W291NWW1C0', 'EINECS 248-950-7', 'Q27292219', 'CUPRATE(3-), ((7S,8S)-3-CARBOXY-5-(CARBOXYMETHYL)-13-ETHENYL-18-ETHYL-17-FORMYL-7,8-DIHYDRO-2,8,12-TRIMETHYL-21H,23H-PORPHINE-7-PROPANOATO(5-)-.KAPPA.N21,.KAPPA.N22,.KAPPA.N23,.KAPPA.N24)-, SODIUM (1:3), (SP-4-2)-', 'Cuprate(3-), ((7S,8S)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-17-formyl-7,8-dihydro-2,8,12-trimethyl-21H,23H-porphine-7-propanoato(5-)-kappaN21,kappaN22,kappaN23,kappaN24)-, sodium (1:3), (SP-4-2)-', 'Cuprate(3-), ((7S,8S)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-17-formyl-7,8-dihydro-2,8,12-trimethyl-21H,23H-porphine-7-propanoato(5-)-kappaN21,kappaN22,kappaN23,kappaN24)-, trisodium, (SP-4-2)-', 'Trisodium (2S-trans)-(18-carboxy-20-(carboxymethyl)-13-ethyl-12-formyl-2,3-dihydro-3,7,17-trimethyl-8-vinyl-21H,23H-porphine-2-propionato(5-)-N21,N22,N23,N24)cuprate(3-)', '28302-36-5', 'Sodium copper chlorophyllin B', 'Sodium copper chlorophyllin B', '28302-36-5']	610.242749	5.988380000000004	missing	mcebio	pluskal_mce_1D1_J7_id
YTLQFZVCLXFFRK-UHFFFAOYSA-N	YTLQFZVCLXFFRK	c1ccc(Cc2nc3ccccc3[nH]2)cc1	c1ccc(Cc2nc3ccccc3[nH]2)cc1	Bendazol	['Bendazol', '621-72-7', '2-Benzylbenzimidazole', '2-Benzyl-1H-benzimidazole', 'Dibazol', '2-Benzyl-1H-benzo[d]imidazole', '2-Benzyl-1H-benzoimidazole', 'Dibazole', 'Bendazole', 'Tromasedan', 'Dibasol', '2-Benzylbenziminazole', 'Bendazol [INN:DCF]', '2-Benzyl-1H-1,3-Benzodiazole', 'BENZIMIDAZOLE, 2-BENZYL-', '2-(Phenylmethyl)-1H-benzimidazole', '1H-Benzimidazole, 2-(phenylmethyl)-', 'NSC 60020', 'NSC-60020', '26601THN1D', 'Bendazol (INN)', 'NSC631632', 'BENDAZOL [INN]', 'Bendazolo [DCIT]', 'Bendazolum', 'Bendazolo', 'Bendazolum [INN-Latin]', 'SMR000514120', 'EINECS 210-703-6', 'BRN 0159495', 'UNII-26601THN1D', 'Dibazol (TN)', 'Enamine_004617', 'BENDAZOL [MI]', 'BENDAZOL [WHO-DD]', 'Bendazol Hydrochloride,(S)', 'Oprea1_667015', 'Oprea1_810669', '5-23-08-00498 (Beilstein Handbook Reference)', 'MLS001212883', 'MLS001240258', '2-Benzyl-1H-benzimidazole #', 'Bendazol;2-Benzylbenzimidazole', 'SCHEMBL309393', 'CHEMBL355063', 'DTXSID80211157', 'CHEBI:134876', 'HMS1407B19', 'HMS2234P09', 'HMS3373C18', '2-BENZYLBENZIMIDAZOLE,TECH.', 'BCP22654', 'HY-B2141', 'NSC60020', 'BDBM50404901', 'MFCD00022680', 's3589', 'AKOS000275564', 'CS-8010', 'DS-3426', 'NSC-631632', 'NCGC00245123-01', 'AC-16125', 'AC-32030', 'BB 0241942', 'FT-0632604', 'NS00034949', 'EN300-04389', 'D07504', 'AB00277645-07', 'A833626', 'AF-615/00098050', 'SR-01000787186', 'Q-200678', 'Q4083689', 'SR-01000787186-3', 'BRD-K60379054-001-07-0', 'Z55692912', 'F0037-5472', '2-phenylmethylbenzimidazole', 'BBL010591', 'STK298846', 'DB-054083', 'Bendazol', 'Bendazol', '621-72-7']	208.100048	2.6158600000000005	both	mcebio	pluskal_mce_1D1_J7_id
XURCIPRUUASYLR-UHFFFAOYSA-N	XURCIPRUUASYLR	COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2	COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2	UFIPRAZOLE	['UFIPRAZOLE', '73590-85-9', 'Omeprazole sulfide', 'omeprazole sulphide', 'Omeprazole metabolite Omeprazole sulfide', 'Ufiprazole [INN]', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-1H-benzimidazole', 'CHEMBL892', '6FFV1V867C', 'DTXSID7057816', 'MFCD00869021', 'Pyrmetazole', 'Ufiprazolum', 'Ufiprazol', '1H-Benzimidazole,6-(methoxy-d3)-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-', '6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole', '6-Methoxy-2-{[(4-Methoxy-3,5-Dimethylpyridin-2-Yl)methyl]sulfanyl}-1h-Benzimidazole', 'Ufiprazol [Spanish]', 'Ufiprazolum [Latin]', 'Omeprazole Impurity C', '5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole', 'UNII-6FFV1V867C', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)thio)benzimidazole', 'omeprazole-sulfide', '1C6', '5-Methoxy-2-[[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulphanyl]-1H-benzimidazole (Ufiprazole)', 'omeprazole; prilosec', 'INDIUMNITRATE', 'Esomeprazole, deoxy-', 'UFIPRAZOLE [INCI]', '5-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylthio)-1H-benzo[d]imidazole', 'SCHEMBL662986', 'H 168-22', 'DTXCID8031605', 'CHEBI:188255', 'AMY30620', 'BCP21782', 'HY-G0006', 'Tox21_113939', 'BDBM50240509', 's6438', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)thio)benzimidazol', 'AKOS008263382', 'AKOS015963030', 'AM10788', 'NCGC00262946-01', 'AC-24286', 'AS-17791', 'SY046832', 'CAS-73590-85-9', 'OMEPRAZOLE IMPURITY C [EP IMPURITY]', 'FT-0673287', 'FT-0673288', 'NS00037535', 'O0437', 'A837866', 'EN300-26787559', 'Omeprazole sulfide, pharmaceutical impurity standard', 'Q-201911', 'OMEPRAZOLE MAGNESIUM IMPURITY C [EP IMPURITY]', 'Q27264821', 'Z1203029456', '1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)thio)-', '2-[(4-Methoxyethoxy-3,5-dimethyl-2-pyridinyl)-methylthio]-5-methoxybenzimidazole', '2-[[(3,5-dimethyl-4-methoxy-2-pyridinyl)methyl]thio]-5-methoxy-1H-benzimidazole', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethylsulfanyl)-1H-benzoimidazole', '5-Methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridinyl)methylthio]-1H-benzimidazole', '5-methoxy-2-[(4-methoxy-3,5-di-methylpyridin-2-yl)methylsulfanyl]-1h-benzimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl-thio]-1H-benzimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]-1H-benzimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylthio]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5 dimethyl-2-pyridinyl)methyl]thio]-1h-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl)thio]-1H benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]thio]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)thio]-1H benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio] benzimidazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio}-1H-benzimidazole', '6-methoxy-2-(((4-methoxy-3,5-dimethyl pyridin-2-yl)methyl)thio)-1h-benzo[d]imidazole', '6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole', '6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylthio)-1H-benzo[d]imidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylthio]-1H-benzimidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfanyl]-1H-benzimidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulanyl]-1H-benzimidazole', 'Omeprazole sulfide; Omeprazole sulphide; Omeprazole metabolite Omeprazole sulfide', '5-METHOXY-2-[[(4-METHOXY-3,5-DIMETHYLPYRIDIN-2-YL)METHYL]SULPHANYL]-1H-BENZIMIDAZOLE(Omeprazole Sulfide)(Omeprazole Impurity C), Pharmaceutical Secondary Standard; Certified Reference Material', '5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)thio]-1h-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-1H-benzimidazole', '2-{[(3,5-dimethyl-4-methoxy-2-pyridinyl)-methyl]-thio}-5-methoxy-1h-benzimidazole', 'DB-032173', 'H-168/22', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)me', 'Ufiprazole; Omeprazole sulfide', 'UFIPRAZOLE', 'Omeprazole metabolite Omeprazole sulfide', '73590-85-9']	329.119798	2.2588599999999994	both	mcebio	pluskal_mce_1D1_J7_id
OWEGWHBOCFMBLP-UHFFFAOYSA-N	OWEGWHBOCFMBLP	CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1	CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1	Climbazole	['Climbazole', '38083-17-9', 'Baypival', 'Climbazol', 'Crinipan AD', 'BAY-E 6975', '1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one', '2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-', '1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one', 'NSC-759808', 'DTXSID6046555', '1-(p-Chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-2-butanone', 'CHEBI:83719', '9N42CW7I54', 'MFCD00055505', 'NCGC00166153-01', 'Baysan', '1-(4-Chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanone', 'DTXCID4026555', 'Climbazolum', '1-(4-Chlorophenoxy)-1-(imidazol-1-yl)-3,3-dimethyl-2-butanone', 'Climbazol [INN-Spanish]', 'Climbazolum [INN-Latin]', 'CAS-38083-17-9', 'Climbazole [INN:BAN]', 'EINECS 253-775-4', 'BRN 0618020', 'Bay e 6975', 'UNII-9N42CW7I54', 'CCRIS 8169', 'MEB 6401', '1-(4-Chlorophenoxy)-1-(imidazol-1-yl)-3,3-dimethylbutanone', '1-(p-Chlorophenoxy)-3,3-dimethyl-1-(1-imidazolyl)-2-butanone', 'CLIMBAZOLE [INN]', 'CLIMBAZOLE [INCI]', 'EC 253-775-4', 'CLIMBAZOLE [MART.]', 'CLIMBAZOLE [USP-RS]', 'CLIMBAZOLE [WHO-DD]', 'SCHEMBL39729', 'US9138393, Climbazole', 'US9144538, Climbazole', '5-23-04-00209 (Beilstein Handbook Reference)', 'MLS004773943', '1-NAPHTHYLACETICANHYDRIDE', 'BAY e-6975', 'CHEMBL1437764', 'OWEGWHBOCFMBLP-UHFFFAOYSA-', 'BDBM181112', 'HMS2090O13', 'HMS3652P05', 'HMS3744O15', 'Pharmakon1600-01504833', '1-(4-chlorophenoxy)-1-(1-imidazolyl)-3,3-dimethyl-2-butanone', '1-(4-Chlorophenoxy)-3,3-dimethyl-1-(imidazole-1-yl)-2-butanone', '1-(4-Clorophenoxy)-3,3-dimethyl-1-(imidazole-1-yl)-2-butanone', 'HY-B1151', 'MEB-6401', 'Tox21 112343', 'Tox21_112343', 'AC-272', 'DL-358', 'NSC759808', 's4178', '2-BUTANONE, 1-(p-CHLOROPHENOXY)-3,3-DIMETHYL-1-(1-IMIDAZOLYL)-', 'AKOS015895513', 'Tox21_112343_1', 'CCG-213958', 'CS-4675', 'DB15580', 'KS-5112', 'NSC 759808', 'Climbazole 10 microg/mL in Cyclohexane', 'NCGC00166153-02', 'NCGC00166153-03', 'SMR001550495', 'C2025', 'FT-0624097', 'FT-0655760', 'FT-0665095', 'NS00008150', 'SW219213-1', 'Climbazole, PESTANAL(R), analytical standard', 'H10384', 'AB01275501-01', 'AB01275501_02', 'AB01275501_03', 'A824009', 'AO-295/40848554', 'Q629373', 'SR-05000001501', 'Q-100974', 'SR-05000001501-1', 'BRD-A61676498-001-01-7', 'Climbazole, United States Pharmacopeia (USP) Reference Standard', '1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one', '1-(4-Chlorophenoxy)-1-(imidazol-1-yl)-3,3-dimethylbutan-2-one', '1-(4-chlorophenoxy)-3,3-dimethyl-1-(imidazol-1-yl)-butan-2-one', '(RS)-1-(4-CHLOROPHENOXY)-1-IMIDAZOL-1-YL-3,3-DIMETHYLBUTAN-2-ONE', 'InChI=1/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3', 'DB-049235', 'Climbazole', 'Climbazole', '38083-17-9']	292.097855	3.266890000000002	both	mcebio	pluskal_mce_1D1_J7_id
ORRZGUBHBVWWOP-UHFFFAOYSA-N	ORRZGUBHBVWWOP	CCC1(C)CC(=O)NC(=O)C1	CCC1(C)CC(=O)NC(=O)C1	bemegride	['bemegride', '64-65-3', '3-Ethyl-3-methylglutarimide', '4-ethyl-4-methylpiperidine-2,6-dione', 'Methetharimide', 'Megibal', 'Megimide', 'Bemegrid', 'Eukraton', 'Mikedimide', 'Zentraleptin', 'Agipnon', 'Megimid', 'Ahypnon', 'Antibarbi', 'Malysol', '2,6-Piperidinedione, 4-ethyl-4-methyl-', '3-Methyl-3-ethylglutarimide', 'beta-Ethyl-beta-methylglutarimide', 'Bemigride', 'Benegrid', 'NP13', '2,6-Dioxo-4-methyl-4-ethylpiperidine', '4-Ethyl-4-methyl-2,6-dioxopiperidine', '4-Ethyl-4-methyl-2,6-piperidinedione', '4-Methyl-4-ethyl-2,6-dioxopiperidine', 'Glutarimide, 3-ethyl-3-methyl-', 'NSC 58187', 'NSC-58187', '3,3-Methylethylilotarimide', '57DQA39DO2', 'DTXSID0045250', 'NP 13', '3-Ethyl-3-methylglutarimide;Bemegrid', '.beta.-Ethyl-.beta.-methylglutarimide', '.beta.-Methyl-.beta.-ethylglutarimide', 'CAS-64-65-3', 'NCGC00016288-01', 'Bemegridum', 'Bemegrida', 'Bemegridum [INN-Latin]', 'Bemegrida [INN-Spanish]', 'beta-Methyl-beta-ethylglutarimide', 'EINECS 200-588-0', 'BRN 0116672', 'UNII-57DQA39DO2', 'AI3-52526', 'Bemegride [USP:INN:BAN:JAN]', 'Megibal (TN)', 'Bemegride (JAN/INN)', 'BEMEGRIDE [INN]', 'BEMEGRIDE [JAN]', 'BEMEGRIDE [MI]', 'Prestwick0_000882', 'Prestwick1_000882', 'Prestwick2_000882', 'Prestwick3_000882', '2, 4-ethyl-4-methyl-', 'BEMEGRIDE [MART.]', 'BEMEGRIDE [WHO-DD]', 'BSPBio_000664', 'SCHEMBL601065', 'SPBio_002883', 'BPBio1_000732', 'WLN: T6VMVTJ E2 E1', 'CHEMBL1214192', 'DTXCID8025250', 'CHEBI:92269', 'ORRZGUBHBVWWOP-UHFFFAOYSA-', 'ORRZGUBHBVWWOP-UHFFFAOYSA-N', 'HMS1570B06', 'HMS2097B06', 'HMS3652P09', 'HMS3714B06', 'HMS3885L09', 'BCP18663', 'HY-B1326', 'NSC58187', 'Tox21_110352', 'MFCD00006673', 's4197', 'AKOS001108082', 'CCG-220882', 'CS-4896', 'DB13740', '2,6-piperidinedione,4-ethyl-4-methyl-', '3-ethyl-5-methyl-piperidine-2,6-dione', '4-ethyl-4-methyl-piperidine-2,6-dione', 'NCGC00016288-02', 'NCGC00016288-06', 'NCGC00179483-01', 'DS-16419', 'AB00376458', 'E0284', 'FT-0631285', 'NS00035727', 'SW197218-3', 'EN300-18941', 'D01957', 'F17053', 'AB00376458_04', 'A834846', 'Q792614', 'SR-01000872683', 'SR-01000872683-1', 'BRD-K14993104-001-03-4', 'Z99599698', 'InChI=1/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)', 'DB-054709', '3-Ethyl-3-methylglutarimide; Bemegrid', 'bemegride', 'Bemegride', '64-65-3']	155.094629	0.8392999999999999	missing	mcebio	pluskal_mce_1D1_J7_id
IMOZEMNVLZVGJZ-KRWDZBQOSA-N	IMOZEMNVLZVGJZ	CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1	CCOc1c(OC)ccc([C@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1	(R)-Apremilast	['(R)-Apremilast', '608141-44-2', '(R)-N-(2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide', '(R)-CC-10004', 'N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide', 'CHEMBL473204', 'SCHEMBL7135116', 'HY-I0636', 'N-{2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide', 'AKOS030632313', 'MS-28445', 'CS-0009723', 'F82042', '(R)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylamino isoindoline-1,3-dione', 'N-?[2-?[(1R)?-?1-?(3-?Ethoxy-?4-?methoxyphenyl)?-?2-?(methylsulfonyl)?ethyl]?-?2,?3-?dihydro-?1,?3-?dioxo-?1H-?isoindol-?4-?yl]?-acetamide', '(R)-Apremilast', '(R)-Apremilast', '608141-44-2']	460.130422	0.9646400000000008	both	mcebio	pluskal_mce_1D1_J7_id
NEZOEVMZBDYNHZ-PCSMNQRKSA-N	NEZOEVMZBDYNHZ	CC1=C2N=C(C=C3NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7c6cc(C)c(C)c7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O	CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7c6cc(C)c(C)c7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O	59461-30-2	['59461-30-2', 'Hydroxocobalamin (monohydrochloride)', 'Hydroxocobalamin xhydrochloride', 'Hydroxocobalamin hydrochloride', 'cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate;hydroxide;hydrochloride', '58288-50-9', 'Hydroxocobalaminxhydrochloride', 'HY-B2209A', 'CS-7720', 'Vitamin B12a (monohydrochloride)', '59461-30-2', 'Hydroxocobalamin (monohydrochloride)', '59461-30-2']	1271.646781	2.625400000000009	missing	mcebio	pluskal_mce_1D1_J8_id
CQVAQQNDZCZBSU-UHFFFAOYSA-N	CQVAQQNDZCZBSU	CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1c(OCC(=O)NCCN(C)C)c(ccc1)C2	CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1c(OCC(=O)NCCN(C)C)c(ccc1)C2	OTX008	"['OTX008', '286936-40-1', 'OTX-008', 'Calixarene 0118', 'PTX-008', 'KM-0118', '8JI63CFH5V', 'CHEMBL221186', 'OTX 008', ""Acetamide, 2,2',2'',2'''-(pentacyclo(19.3.1.13,7.19,13.115,19)octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetrayltetrakis(oxy))tetrakis(N-(2-(dimethylamino)ethyl)-"", 'N-[2-(dimethylamino)ethyl]-2-[[26,27,28-tris[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetamide', 'OTX008 (Calixarene 0118; PTX008)', ""2,2',2'',2'''-(1,3,5,7(1,3)-Tetrabenzenacyclooctaphane-12,32,52,72-tetrayltetrakis(oxy))tetrakis(N-(2-(dimethylamino)ethyl)acetamide)"", ""Acetamide, 2,2',2'',2'''-[pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrayltetrakis(oxy)]tetrakis[N-[2-(dimethylamino)ethyl]-."", 'UNII-8JI63CFH5V', 'PTX008Calixarene 0118', 'Calixarene 0118;PTX008', 'PTX008', 'PTX 008', 'EX-A4606', 'BDBM50420903', 's6949', 'AKOS040742352', 'DB13123', 'AC-35819', 'HY-19756', 'TS-08001', 'CS-0016572', 'NS00073464', 'E99055', 'Q27270636', ""2,2',2'',2'''-[Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrayltetrakis(oxy)]tetrakis[N-[2-(dimethylamino)ethyl]-acetamide"", 'N-[2-(dimethylamino)ethyl]-2-[[26, 27, 28-tris[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]-25-pentacyclo[19.3.1.13, 7.19, 13.115, 19]octacosa-1(25), 3(28), 4, 6, 9(27), 10, 12, 15, 17, 19(26), 21, 23-dodecaenyl]oxy]acetamide', 'N-[2-(dimethylamino)ethyl]-2-{[26,27,28-tris({[2-(dimethylamino)ethyl]carbamoyl}methoxy)pentacyclo[19.3.1.1(3),.1,(1)(3).1(1),(1)]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy}acetamide', 'N-[2-(dimethylamino)ethyl]-2-{[26,27,28-tris({[2-(dimethylamino)ethyl]carbamoyl}methoxy)pentacyclo[19.3.1.1,.1,.1,octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy}acetamide', 'Calixarene 0118; PTX008', 'OTX008', 'OTX008', '286936-40-1']"	936.547311	0.3022800000000074	negative	mcebio	pluskal_mce_1D1_J8_id
VBVAVBCYMYWNOU-UHFFFAOYSA-N	VBVAVBCYMYWNOU	CCN(CC)c1cc2c(cc1)cc(-c1nc3ccccc3s1)c(=O)o2	CCN(CC)c1cc2c(cc1)cc(-c1nc3ccccc3s1)c(=O)o2	Coumarin 6	"['Coumarin 6', '38215-36-0', '3-(2-Benzothiazolyl)-7-(diethylamino)coumarin', 'Coumarin VI', '2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(diethylamino)-', '3-(benzo[d]thiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one', '3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one', '3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one', '48DU8Q9UAU', 'CHEBI:51942', 'MFCD00041869', 'NSC290432', 'NSC-290432', 'Coumarin 540', 'Coumarin6', 'coumarin-6', 'EINECS 253-830-2', 'NSC 290432', 'Coumarin 6, 98%', '3-(2-benzthiazolyl)-7-diethylaminocoumarin', 'ChemDivAM_000163', 'ChemDiv1_000289', 'UNII-48DU8Q9UAU', 'Coumarin 6, >=99%', 'Oprea1_603055', 'SCHEMBL38421', '3-(2-Benzothiazolyl)-N,N-diethylumbelliferylamine', 'BIDD:GT0525', '2-m-Tolylethanesulfonylchloride', '3-(Benzothiazol-2-yl)-7-(diethylamino)-2-benzopyrone', 'CHEMBL212037', 'DTXSID5068079', 'HMS587N03', 'VBVAVBCYMYWNOU-UHFFFAOYSA-N', 'AMY10384', 'HY-N7131', 's5170', 'AKOS000813783', 'CCG-268032', 'CS-W009809', 'NK-1858', 'SB66543', 'AS-35299', '3-(2-benzothiazolyl)-7-diethylaminocoumarin', 'B2088', 'EU-0060907', 'FT-0639438', 'NS00030357', '3-(2-benzothiazolyl)-7-(diethylamino) coumarin', 'EN300-7401773', 'A824060', 'Coumarin 6 is known as a fluorochrome laser dye.', 'SR-01000393264', 'J-100033', 'SR-01000393264-1', 'Q27123017', 'F0037-2885', '3-BENZOTHIAZOL-2-YL-7-DIETHYLAMINO-CHROMEN-2-ONE', 'COUMARIN, 3-(2-BENZOTHIAZOLYL)-7-(DIETHYLAMINO)-', '3-(2-benzothiazolyl)-7-(diethylamino)-2h-1-benzopyran-2-one', ""3-(2'-Benzothiazolyl)-7-diethylaminocoumarin; 3-(2-Benzothiazolyl)-N,N-diethylumbelliferylamine"", 'STK830386', 'DB-049248', '3-(2-Benzothiazolyl)-7-(diethylamino)-cumarin', '3-(2-BENZOTHIAZOLYL)-7-DIETHYL AMINO COUMARIN', 'Coumarin 6', 'Coumarin 6', '38215-36-0']"	350.108899	4.198320000000003	positive	mcebio	pluskal_mce_1D1_J8_id
MYKOWOGZBMOVBJ-UHFFFAOYSA-N	MYKOWOGZBMOVBJ	O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21	O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21	STO-609	['STO-609', '52029-86-4', 'STO609', 'STO 609', '7-Oxo-7h-Benzimidazo[2,1-A]benz[de]isoquinoline-3-Carboxylic Acid', 'STO-609 free base', '7-oxo-7H-benzo[de]benzo[4,5]imidazo[2,1-a]isoquinoline-3-carboxylic acid', '52029-86-4 (free base)', '7H-benzimidazo(2,1-a)benz(de)isoquinoline-7-one-3-carboxylic acid', '7H-Benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid, 7-oxo-', '7h-benzimidazo[2,1-a]benz[de]isoquinoline-7-one-3-carboxylic acid', '7-OXO-7H-BENZIMIDAZO(2,1-A)BENZ(DE)ISOQUINOLINE-3-CARBOXYLIC ACID', '7H-BENZIMIDAZO(2,1-A)BENZ(DE)ISOQUINOLINE-3-CARBOXYLIC ACID, 7-OXO-', 'NCGC00025213-01', '11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid', 'CV7Q6X3C4Q', 'GTPL5274', 'CHEMBL1182777', 'SCHEMBL12221581', 'BDBM92455', 'CHEBI:92918', 'HMS3886J08', 'STO609 ;STO 609', 'BCP25514', 'HSCI1_000360', 's8274', 'AKOS028111731', 'CCG-267625', 'CS-6241', 'NCGC00025213-02', 'NCGC00025213-06', 'HY-19805', 'P16909', 'BRD-K52620403-015-01-8', 'BRD-K52620403-015-02-6', 'Q27088887', '7-oxo-7H-benzimidazo[2,1-a]benzo[de]isoquinoline-3-carboxylic acid', '11-oxo-3,10-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaene-17-carboxylic acid', '7-OXO-7H-BENZO[DE]BENZO[4,5]IMIDAZO[2,1-A]ISOQUINOLINE-3-CARBOXYLIC ACID, ACETATE SALT', '11-oxo-3,10-diazapentacyclo[10.7.1.0^{2,10.0^{4,9.0^{16,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid', 'STO-609', 'STO-609', '52029-86-4']	314.069142	2.635810000000001	both	mcebio	pluskal_mce_1D1_J8_id
YDOIFHVUBCIUHF-UHFFFAOYSA-N	YDOIFHVUBCIUHF	Cc1cc(=O)c2c3c1c1c(C)cc(=O)c4c(O)c5c(O)cc(O)c6c5c(c41)c3c1c(c2O)c(O)cc(O)c61	Cc1cc(=O)c2c3c1c1c(C)cc(=O)c4c(O)c5c(O)cc(O)c6c5c(c41)c3c1c(c2O)c(O)cc(O)c61	hypericin	"['hypericin', '548-04-9', 'Hypericum red', 'hipericin', 'hipericina', 'hypericine', 'Hyperizin', 'Cyclo-Werol', 'Cyclosan', 'Mycoporphyrin', 'SGX301', '1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione', 'VIMRxyn', 'Hypericin [USAN]', 'SGX-301', 'Hypericin (SGX301)', ""4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethylnaphthodianthrone"", 'NSC407313', 'Hypericin & Visible light', 'NSC-407313', 'CHEBI:5835', 'CHEMBL286494', '7V2F1075HD', 'MFCD00016683', 'NSC622946', 'Cyclo werrol', '1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro(1,10,9,8-opqra)perylene-7,14-dione', 'Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-', '9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione', 'hexahydroxy(dimethyl)[?]dione', '1:6:8:10:11:13-hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione', 'C30H16O8', 'Phenanthro(1,10,9,8-opqra)perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-', '5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione', 'EINECS 208-941-0', 'NSC 407313', 'NSC 622946', 'UNII-7V2F1075HD', 'Cyclo werro', 'CCRIS 8166', 'hypericin [INN]', ""(component of) Hypericum spp (st. John's wort)"", 'BiomolKI_000032', ""4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethyl-mesonapthtodianthron"", 'BiomolKI2_000040', 'HYPERICIN [WHO-DD]', 'SCHEMBL3182', 'BIDD:PXR0084', 'BMK1-D8', 'CHEMBL5082596', 'SCHEMBL10262695', 'DTXSID40203270', 'BTXNYTINYBABQR-UHFFFAOYSA-N', 'Hypericin - CAS 548-04-9', 'Hypericin from Hypericum perforatum', 'HY-N0453', 'BDBM50060874', 'CCG-36081', 'HB3934', 'HSCI1_000202', 'LMPK13040001', 'WHO 11835', 'AKOS015895658', 'AC-6048', 'CS-5687', 'NSC-622946', 'NCGC00162454-01', 'NCGC00163378-01', 'NCGC00163378-02', 'AS-74733', 'NCI60_003879', 'NCI60_006799', 'FT-0627169', 'NS00001496', 'C07606', 'M01850', 'A870351', 'SR-05000002344', 'Hypericin from Hypericum perforatum, ~95% (HPLC)', 'Hypericin, primary pharmaceutical reference standard', 'Q-100618', 'SR-05000002344-2', 'BRD-K29673530-001-03-9', 'Z1736866019', ""Hypericin is known as an anthroquinone derivative found in St. John's Wort."", '1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9CI', '1,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro [1,10,9,8-opqra]perylene-7,14-dione P-conformer', '5,7,11,18,22,24-HEXAHYDROXY-13,16-DIMETHYLOCTACYCLO[13.11.1.1(2),(1)?.0(3),?.0?,(2)?.0(1)?,(2)?.0(2)(1),(2)?.0(1)?,(2)?]OCTACOSA-1,3,5,7,10,12,14(28),15(27),16,18,21,23,25-TRIDECAENE-9,20-DIONE', 'InChI=1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H', 'Phenanthro[1,10,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer', 'Phenanthro[1,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer', 'rac-(3aM,10aM)-1,3,4,6,8,13-hexahydroxy-10,11- dimethylphenanthro[1,10,9,8-opqra]perylene-7,14- dione', '1372719-41-9', '3,4,6,7,13,14-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-1,8-dione', '3,4,7,8,13,14-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-1,6-dione', 'hypericin', 'Hypericin', '548-04-9']"	504.084517	0.9980000000000008	negative	mcebio	pluskal_mce_1D1_J8_id
KULDXINYXFTXMO-UHFFFAOYSA-N	KULDXINYXFTXMO	Cc1c(Cl)c(=O)oc2c1ccc(OP(=O)(OCCCl)OCCCl)c2	Cc1c(Cl)c(=O)oc2c1ccc(OP(=O)(OCCCl)OCCCl)c2	Haloxon	"['Haloxon', '321-55-1', 'Eustidil', 'Galloxon', 'Galoxone', 'Helmirane', 'Helmiron', 'Helmirone', 'Loxon', 'Haloxona', 'Haloxone', 'Haloxonum', '3-Chloro-7-hydroxy-4-methylcoumarin bis(2-chloroethyl)phosphate', 'Haloxone [INN-French]', 'Haloxonum [INN-Latin]', 'Haloxona [INN-Spanish]', 'EINECS 206-289-1', 'UNII-T8KXA37068', 'BRN 1271357', 'DTXSID5046221', 'AI3-50680', 'T8KXA37068', '96H60', 'Phosphoric acid, bis(2-chloroethyl) 3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester', '3-Chloro-4-methyl-umbelliferone bis(2-chloroethyl)phosphate', 'DTXCID3026221', 'Di-(2-chloroethyl) 3-chloro-4-methylcoumarin-7-yl phosphate', 'Di-(2-chloroethyl)-3-chloro-4-methyl-7-coumarinyl phosphate', 'O,O-Bis(2-chloroethyl) O-(3-chloro-4-methyl-7-coumarinyl) phosphate', 'O,O-Di(2-chloroethyl)-O-(3-chloro-4-methylcoumarin-7-yl)phosphate', '3-Chloro-7-hydroxy-4-methyl-2H-1-benzopyran-2-one bis(chloroethyl)phosphate', 'Ethanol, 2-chloro-, hydrogen phosphate, ester with 3-chloro-7-hydroxy-4-methylcoumarin', 'Ethanol, 2-chloro-, phosphate diester, ester with 3-chloro-7-hydroxy-4-methylcoumarin', 'NCGC00160546-01', 'Haloxone (INN-French)', 'Haloxonum (INN-Latin)', 'Luxon', 'Haloxona (INN-Spanish)', 'HALOXON (MART.)', 'HALOXON [MART.]', 'COUMARIN, 3-CHLORO-7-HYDROXY-4-METHYL-, BIS(2-CHLOROETHYL) PHOSPHATE', ""Phosphorsaeure-O,O-di-(2-chlorethyl)-O-(3'-chlor-4'-methyl-cumarin-7-yl)ester"", 'Haloxon [INN:BAN]', 'CAS-321-55-1', 'Halox Bolus', 'Halox Wormer Drench', 'HALOXON [INN]', 'HALOXON [MI]', 'phosphoric acid-bis(2-chloroethyl)(3-chloro-4-methyl-7-coumarin)', 'HALOXON [GREEN BOOK]', 'SCHEMBL167194', 'CHEMBL1897362', 'Tox21_111889', 'bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate', 'AKOS024370929', 'Tox21_111889_1', 'CS-3318', 'DB11419', 'NCGC00160546-02', 'HY-17532', '2C-I(2,5-dimethoxy-4-iodophenEthylamine)', 'Haloxon, VETRANAL(TM), analytical standard', 'NS00029219', 'SR-01000945008', 'SR-01000945008-1', 'Q27289815', '3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl bis(2-chloroethyl) phosphate', 'MFCD00010716', 'Haloxon', 'Haloxon', '321-55-1']"	413.959358	4.706870000000004	missing	mcebio	pluskal_mce_1D1_J8_id
JPYQFYIEOUVJDU-UHFFFAOYSA-N	JPYQFYIEOUVJDU	O=C(CCCl)NCc1ccccc1	O=C(CCCl)NCc1ccccc1	Beclamide	['Beclamide', '501-68-8', 'N-Benzyl-3-chloropropionamide', 'N-Benzyl-3-chloropropanamide', 'Chloracon', 'Chlorakon', 'Neuracen', 'Beklamid', 'Posedrine', 'Nidrane', 'Nydran', 'Nydrane', 'Seclar', 'Benzchlorpropamide', 'Beclamid', 'Benzylamide', 'Hibicon', 'Chloroethylphenamide', 'Khlorakon', 'Benzchlorpropamid', 'Benxchlorpropamide', 'Benzochlorpropamid', 'Posedrin', 'N-Benzyl-3-chloro-propionamide', 'N-(3-Chloropropionyl)benzylamine', 'Propanamide, 3-chloro-N-(phenylmethyl)-', 'N-Benzyl-beta-chloropropionamide', 'NSC 67062', '3-Chloro-N-(phenylmethyl)propanamide', 'PROPIONAMIDE, N-BENZYL-3-CHLORO-', 'NSC-67062', 'F5N0ALI65V', 'DTXSID5057755', 'N-Benzyl-.beta.-chloropropanamide', 'Beclamide (INN)', 'N-Benzyl-.beta.-chloropropionamide', 'BECLAMIDE [INN]', 'Chloropropionamide', 'Chlorakon (VAN)', 'Beclamidum', 'Beclamida', 'Posedran', 'Beclamidum [INN-Latin]', 'Beclamida [INN-Spanish]', 'Beclamide [INN:BAN:DCF]', 'N-Benzyl-beta-chloropropanamide', 'EINECS 207-927-1', 'UNII-F5N0ALI65V', 'BRN 2720702', 'BECLAMIDE [MI]', 'BECLAMIDE [MART.]', 'BECLAMIDE [WHO-DD]', 'WLN: G2VM1R', 'NCIOpen2_000074', 'SCHEMBL35199', '4-12-00-02234 (Beilstein Handbook Reference)', 'CHEMBL64195', 'N-Benzyl-3-chloropropanamide #', 'DTXCID6031544', 'SCHEMBL21541521', 'CHEBI:134859', 'JPYQFYIEOUVJDU-UHFFFAOYSA-N', 'Pharmakon1600-01505827', 'BCP29693', 'HY-B1185', 'NSC67062', 'Tox21_113912', 'MFCD00018975', 'NSC759264', 's5888', 'Beclamide 1.0 mg/ml in Acetonitrile', 'AKOS000152188', 'CCG-213990', 'CS-4794', 'DB09011', 'NSC-759264', 'NCGC00262914-01', 'AS-36373', 'CAS-501-68-8', 'FT-0662480', 'NS00005910', 'D07300', 'AB01563371_01', 'A914183', 'SR-01000944273', 'Q3637399', 'SR-01000944273-1', 'BRD-K44824027-001-01-3', 'STK296069', 'Beclamide', 'Beclamide', '501-68-8']	197.060742	1.87699	positive	mcebio	pluskal_mce_1D1_J8_id
ZJSJQWDXAYNLNS-FUPWJLLWSA-N	ZJSJQWDXAYNLNS	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1	Pinoresinol diglucoside	"['Pinoresinol diglucoside', '63902-38-5', 'Pinoresinol diglucopyranoside', ""(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-((((1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)"", 'Pinoresinoldiglucoside', 'Pinoresinol-diglucoside', '(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'CHEMBL450911', 'DTXSID50213522', 'CHEBI:228899', 'ZJSJQWDXAYNLNS-FUPWJLLWSA-N', 'HY-N0657', 'MFCD06656077', 's9215', 'AKOS025311591', 'CCG-270370', 'AC-31295', 'Pinoresinol diglucoside, >=98% (HPLC)', 'Q-100734', '(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'beta-D-Glucopyranoside, (tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2-methoxy-4,1-phenylene) bis-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-', 'Pinoresinol diglucoside', 'Pinoresinol Diglucoside', '63902-38-5']"	682.247285	-3.822659999999989	both	mcebio	pluskal_mce_1D1_J8_id
YXOLAZRVSSWPPT-UHFFFAOYSA-N	YXOLAZRVSSWPPT	O=c1c(O)c(-c2c(O)cc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2c(O)cc(O)cc2)oc2cc(O)cc(O)c12	morin	"['morin', '480-16-0', 'Aurantica', 'Calico Yellow', ""2',3,4',5,7-Pentahydroxyflavone"", '2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one', 'Al-Morin', 'Toxylon Pomiferum', 'Bois d,Arc', ""Bois d'arc"", 'C.I. Natural Yellow 8', 'C.I. Natural Yellow 11', 'Osage Orange Crystals', ""2'-Hydroxypelargidenolon 1522"", ""3,5,7,2',4'-Pentahydroxyflavone"", ""3,5,7,2',4'-Pentahydroxyflavonol"", 'C.I. 75660', ""2',4',3,5,7-Pentahydroxyflavone"", ""2',4',5,7-Tetrahydroxyflavan-3-ol"", 'Zlut prirodni 11', '2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one', '4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-', 'NSC 19801', '2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one', 'C.I.Natural Yellow 8', 'NSC19801', 'NSC-19801', '8NFQ3F76WR', ""Flavone, 2',3,4',5,7-pentahydroxy-"", 'CHEMBL28626', 'MLS000069618', 'CHEBI:75092', '3,5 7 2 4-Pentahydroxyflavone', ""2',4',5,7-Tetrahydroxyflavonol"", '4H-1-Benzopyran-4-one, 2-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-', 'SMR000058259', '2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one', ""Bois d'arc [French]"", 'Zlut prirodni 11 [Czech]', 'MORIN, REAG', 'SR-01000000157', 'EINECS 207-542-9', 'UNII-8NFQ3F76WR', 'BRN 0327474', 'Morin anhydrous', 'AI3-38057', 'CCRIS 8680', 'Aluminum Ionophore I', 'Spectrum_001234', 'regid855692', 'Spectrum2_000715', 'Spectrum3_001941', 'Spectrum4_001924', 'Spectrum5_000737', 'MORIN [MI]', 'Lopac0_000776', 'SCHEMBL19984', 'BSPBio_003541', 'GTPL411', 'KBioGR_002268', 'KBioSS_001714', '5-18-05-00492 (Beilstein Handbook Reference)', 'MLS006012034', 'BIDD:ER0115', 'DivK1c_000958', 'SPECTRUM1502259', 'SPBio_000929', 'MEGxp0_001864', 'Morin, p.a., 97.0%', ""2',3,5,7-Pentahydroxyflavone"", 'DTXSID1022398', 'ACon1_000260', 'BDBM26658', 'cid_5281670', 'HMS502P20', 'KBio1_000958', 'KBio2_001714', 'KBio2_004282', 'KBio2_006850', 'KBio3_002824', '2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one', ""2',4',5,7-Pentahydroxyflavone"", ""3,7,2',4'-Pentahydroxyflavone"", 'NINDS_000958', 'YXOLAZRVSSWPPT-UHFFFAOYSA-N', ""2',5,7-Tetrahydroxyflavan-3-ol"", 'HMS1921P12', 'HMS3262K14', ""Flavone,3,4',5,7-pentahydroxy-"", 'HY-N0621', 'Tox21_500776', 'CCG-39036', 'LMPK12112517', 'MFCD00006826', 's9110', ""2',3,4',5,7-pentahydroxy flavone"", ""2',3,4',5,7-Pentahydroxy-Flavone"", 'AKOS001582671', 'LP00776', 'SDCCGMLS-0003296.P003', 'SDCCGSBI-0050754.P003', ""2',4',5, 7-Tetrahydroxyflavan-3-ol"", 'IDI1_000958', 's10675', 'SMP1_000199', 'NCGC00015672-01', 'NCGC00015672-02', 'NCGC00015672-03', 'NCGC00015672-04', 'NCGC00015672-05', 'NCGC00015672-06', 'NCGC00015672-07', 'NCGC00015672-08', 'NCGC00015672-09', 'NCGC00015672-10', 'NCGC00015672-11', 'NCGC00015672-12', 'NCGC00015672-13', 'NCGC00015672-14', 'NCGC00015672-24', 'NCGC00015672-25', 'NCGC00022214-03', 'NCGC00022214-04', 'NCGC00022214-05', 'NCGC00022214-06', 'NCGC00022214-07', 'NCGC00178000-01', 'NCGC00178000-02', 'NCGC00261461-01', 'AC-34723', 'BS-32477', 'NCI60_001647', 'CS-0009616', 'EU-0100776', 'FT-0628989', 'NS00015830', 'P0041', 'M 4008', 'M-8200', 'EN300-7400825', 'A871995', 'Q418224', '2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone', '91A9D69E-FAB0-45CD-90E5-DEEFBADE86C1', 'SR-01000000157-2', 'SR-01000000157-6', 'SR-01000000157-7', 'BRD-K11590034-001-01-0', 'Aluminum Ionophore I, Selectophore(TM), function tested', '2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyran-4-one', '2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #', '2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 9CI', 'Morin hydrate', 'BBL036670', 'STL559049', 'DB-051497', 'morin', 'Morin', '480-16-0']"	302.042653	-0.2325999999999999	missing	mcebio	pluskal_mce_1D1_J8_id
GCLAFEGUXXHIFT-IWLDQSELSA-N	GCLAFEGUXXHIFT	COc1c(OC2OC(CO)C(O)C(O)C2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O	Homoplantaginin	['Homoplantaginin', '17680-84-1', 'HISPIDULOSIDE', 'Dinatin 7-glucoside', '(-)-Homoplantaginin', 'hispidulin-7-glucoside', '6-Methoxyapigenin 7-O-glucoside', '4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-', '5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', '396COT90TD', 'UNII-396COT90TD', 'Hispidulin 7-beta-D-glucopyranoside', 'C22H22O11', 'Hispidulin 7-O-glucoside', 'Tectoridin, analytical standard', 'CHEMBL480657', 'MEGxp0_000164', 'ACon1_000166', 'DTXSID20415733', 'CHEBI:188563', 'HY-N1949', 'BDBM50046962', 'MFCD04039835', 's9417', 'AKOS027326570', 'CCG-269366', 'CS-6501', 'NCGC00180817-01', 'AC-34233', 'MS-28492', 'HISPIDULIN 7-.BETA.-D-GLUCOPYRANOSIDE', 'C17762', 'BRD-K01859934-001-01-2', 'Q27256865', 'Z3244815312', '4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-', 'Homoplantaginin', 'Homoplantaginin', '17680-84-1']	462.116212	-1.6996899999999986	both	mcebio	pluskal_mce_1D1_J8_id
LLLQTDSSHZREGW-AATRIKPKSA-N	LLLQTDSSHZREGW	COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1	COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1	kn-93	"['kn-93', '139298-40-1', 'KN 93', 'Methoxybenzene-sulfonamide', 'KN93', '(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', '1188890-40-5', 'N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', '2TW744QBU1', 'CHEMBL155333', 'N-(2-(((3-(4-Chlorophenyl)-2-propenyl)methylamino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'Benzenesulfonamide, N-[2-[[[3-(4-chlorophenyl)-2-propen-1-yl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxy-', 'N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'N-[2-[[[3-(4-chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'BENZENESULFONAMIDE, N-(2-(((3-(4-CHLOROPHENYL)-2-PROPEN-1-YL)METHYLAMINO)METHYL)PHENYL)-N-(2-HYDROXYETHYL)-4-METHOXY-', '2-(N-(2-Hydroxyethyl)-N-(4-methoxybenzenesulfonyl))amino-N-(4-chlorocinnamyl)-N-methylbenzylamine', 'KN-93(free base)', 'BiomolKI_000041', 'BiomolKI2_000049', 'UNII-2TW744QBU1', 'BMK1-E5', 'Benzenesulfonamide, N-(2-(((3-(4-chlorophenyl)-2-propenyl)methylamino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxy-', 'GTPL6002', 'SCHEMBL1983199', 'CHEBI:91460', 'BCPP000193', 'HMS3229K12', 'HMS3648M10', 'EX-A2884', 'N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'BDBM50108799', 'FD5004', 'HSCI1_000371', 'MFCD00236424', 'MFCD03788201', 's6787', 'AKOS015994570', 'BCP9000817', 'CCG-100645', 'CS-1095', 'ES-0019', 'NCGC00162399-02', 'NCGC00162399-04', 'HY-15465', 'A886059', 'SR-01000946389', 'J-007263', 'KN-93 - CAS 139298-40-1', 'SR-01000946389-1', 'BRD-K93480852-001-03-0', '(2-[N -(2-hydroxyethyl)]-N -(4-methoxybenzenesulfonyl)]amino-N -(4-chlorocinnamyl)-N -methylbenzylamine)', '2-(N-(2-HYDROXYETHYL))-N-(4-METHOXYBENZENESULFONYL))AMINO-N-(4-CHLOROCINNAMYL)-N-METHYLBENZYLAMINE', 'N-(2-(((3-(4-CHLOROPHENYL)-2-PROPEN-1-YL)METHYLAMINO)METHYL)PHENYL)-N-(2-HYDROXYETHYL)-4-METHOXYBENZENESULFONAMIDE', 'N-(2-(((4-chlorocinnamyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', ""N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethane-1-sulfonamido"", 'N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide', 'N-[2-({[3-(4-Chloro-phenyl)-allyl]-methyl-amino}-methyl)-phenyl]-N-(2-hydroxy-ethyl)-4-methoxy-benzenesulfonamide', ""n-[2-[[[3-(4'-chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-n-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide phosphate salt"", 'N-[2-[[[3-(4-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulphonamide', 'N-[2-[[[3-(4-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulphonamide;KN-93', 'N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide', 'N-[2-[N-(4-Chlorocinnamyl)-N-methylaminomethyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide phosphate salt', 'KN-93-H3PO4', '1956426-56-4', 'KN-93 (hydrochloride)', 'KN-93 hydrochloride', 'KN-93 HCL', 'N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide;hydrochloride', 'KN93 hydrochloride', 'KN93-HCL', 'KN-93 (HCI)', 'BCP25921', 'EX-A4176', 'FD5003', 'HY-15465A', 'CS-1561', 'MS-29921', 'N16955', 'A911705', '(E)-N-(2-(((3-(4-chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide HCl', 'Benzenesulfonamide, N-[2-[[[3-(4-chlorophenyl)-2-propen-1-yl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxy-, hydrochloride (1:1);', 'kn-93', 'KN-93 (hydrochloride)', '1956426-56-4']"	500.153656	3.6209500000000014	positive	mcebio	pluskal_mce_1D1_J9_id
SQFSKOYWJBQGKQ-UHFFFAOYSA-N	SQFSKOYWJBQGKQ	COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1	COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1	Kaempferide	"['Kaempferide', '491-54-3', 'Kaempferid', ""4'-Methylkaempferol"", ""4'-O-Methylkaempferol"", ""Kaempferol 4'-methyl ether"", '3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one', '3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one', 'Campheride', ""Kaempferol 4'-O-methyl ether"", 'Kaemperide', 'Kampheride', '4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-', ""5,7-Dihydroxy-4'-methoxyflavonol"", ""4'-Methoxy-3,5,7-trihydroxyflavone"", 'NSC 407294', 'KAMPFERIDE', 'NSC-407294', '3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4-benzopyrone', 'CHEMBL40919', '508XL61MPD', 'CHEBI:6099', ""FLAVANONE, 4'-METHOXY-3,5,7-TRIHYDROXY-"", 'NSC407294', 'Kempferide', ""4'-Methoxykaempferol"", 'EINECS 207-738-4', 'BRN 0305378', 'UNII-508XL61MPD', 'Kaemferide', ""Flavone, 3,5,7-trihydroxy-4'-methoxy-"", 'Kaempferide (AS)', ""3 5 7-trihydroxy-4'-methoxyflavone"", ""3,5,7-Trihydroxy-4'-methoxyflavone"", ""4'-Methoxy-3',5,7-trihydroxyflavone"", ""Kaempferol 4''-methyl ether"", '5-18-05-00253 (Beilstein Handbook Reference)', 'SCHEMBL426774', 'Kaempferide, analytical standard', 'DTXSID9034155', 'AMY5862', 'SQFSKOYWJBQGKQ-UHFFFAOYSA-N', 'HMS3746E09', 'BCP20573', 'BDBM50084978', 'LMPK12110563', 'MFCD00016771', 's3879', ""Flavone,5,7-trihydroxy-4'-methoxy-"", 'AKOS015903441', ""3,5,7-Trihydroxy-4'-methoxy-Flavone"", 'CCG-267464', 'CS-0957', ""4'-Methoxy-3,5,7-trihydroxy-Flavanone"", 'NCGC00379085-03', '1ST40132', 'AC-30805', 'BS-16895', 'HY-15449', 'FT-0625213', 'K0057', 'NS00031862', 'WLN: T66 BO EVJ CR DO1& DQ GQ IQ', 'A827662', 'Q3116775', '1.3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4-benzopyrone', '3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one #', '3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one,5,7-trihydroxy-2-(4-methoxyphenyl)-', '3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI', 'Kaempferide', 'Kaempferide', '491-54-3']"	300.063388	0.8272099999999998	both	mcebio	pluskal_mce_1D1_J9_id
CDOOFZZILLRUQH-UHFFFAOYSA-N	CDOOFZZILLRUQH	Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1	Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1	GDC-0834 Racemate	['GDC-0834 Racemate', '1133432-46-8', 'GDC-0834 (Racemate)', 'CHEMBL4162057', 'N-(3-(6-((4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl)amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide', 'N-(3-(6-(4-(1,4-Dimethyl-3-oxopiperazin-2-yl)phenylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide', 'N-[3-(6-{[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]amino}-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide', 'N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide', 'GDC0834 Racemate', 'SCHEMBL1204020', 'CDOOFZZILLRUQH-UHFFFAOYSA-N', 'BCP08433', 'BCP28372', 'GDC-0837', 'BDBM50369719', 'HY-15427A', 'AKOS030526266', 'CS-3124', 'SB18925', 'NCGC00390563-01', 'MS-30586', 'F85031', 'A921747', 'GDC 0834 Racemate;GDC0834 Racemate', 'GDC-0834 Racemate', 'GDC-0834 (Racemate)', '1133432-46-8']	596.25696	4.241310000000003	positive	mcebio	pluskal_mce_1D1_J9_id
IWYJYHUNXVAVAA-OAHLLOKOSA-N	IWYJYHUNXVAVAA	Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O	TRELAGLIPTIN	['TRELAGLIPTIN', '865759-25-7', 'SYR-472', 'Trelagliptin [USAN]', 'Q836OWG55H', 'CHEMBL1650443', '865759-25-7 (free base)', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile', 'Trelagliptin (USAN)', 'Trelagliptin(SYR-472)', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile.', 'Trelagliptin [USAN:INN]', 'UNII-Q836OWG55H', 'Trelagliptin(syr472)', 'TRELAGLIPTIN [MI]', 'TRELAGLIPTIN [INN]', 'SCHEMBL175726', 'TRELAGLIPTIN [WHO-DD]', 'DTXSID00235678', 'EX-A470', 'CHEBI:134715', 'BDBM50335784', 'MFCD22572746', 'NSC802901', 's7513', 'AKOS026674097', 'CCG-268122', 'CS-1041', 'DB15323', 'NSC-802901', 'NCGC00378845-01', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile', 'AC-30279', 'AS-75009', 'HY-15408', 'NS00133765', 'D10178', 'A855303', 'Q27287099', '2-((6-((3R)-3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)- yl)methyl)-4-fluorobenzonitrile', '2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)-4-fluorobenzonitrile', '2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)-4-fluorobenzonitrile', '2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni', '2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile', '2-[6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl]-4-fluorobenzonitrile', '6RL', 'Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)- pyrimidinyl)methyl)-4-fluoro-', 'BENZONITRILE, 2-((6-((3R)-3-AMINO-1-PIPERIDINYL)-3,4-DIHYDRO-3-METHYL-2,4-DIOXO-1(2H)-PYRIMIDINYL)METHYL)-4-FLUORO-', '2-[[6-[(3~{r})-3-Azanylpiperidin-1-Yl]-3-Methyl-2,4-Bis(Oxidanylidene)pyrimidin-1-Yl]methyl]-4-Fluoranyl-Benzenecarbonitrile', '1029877-94-8', 'Trelagliptin (succinate)', 'TRELAGLIPTIN SUCCINATE', 'zafatek', 'SYR111472 SUCCINATE', 'SYR 111472 succinate', 'Trelagliptin succinate [USAN]', 'SYR-472 succinate', 'SYR 472', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile succinate', 'SYR-111472 Succinate', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile;butanedioic acid', '4118932Z90', 'SYR472', 'MFCD22665720', 'Zafatek (TN)', 'UNII-4118932Z90', 'SCHEMBL878010', 'CHEMBL2105754', 'DTXSID00145602', 'EX-A378', 'TRELAGLIPTIN SUCCINATE [MI]', 'Trelagliptin succinate (JAN/USAN)', 'TRELAGLIPTIN SUCCINATE [JAN]', 'HY-15408A', 'AKOS025402003', 'CCG-269496', 'CS-1042', 'TRELAGLIPTIN SUCCINATE [WHO-DD]', 'AC-28020', 'AS-10248', 'S5063', 'D10179', 'F20669', 'Trelagliptin succinate(SYR 111472 succinate)', 'A852132', 'Q27258374', '(R)-2-[[6-(3-Amino-1-piperidyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-1-pyrimidinyl]methyl]-4-fluorobenzonitrile', 'TRELAGLIPTIN', 'Trelagliptin (succinate)', '1029877-94-8']	357.160103	1.84333	positive	mcebio	pluskal_mce_1D1_J9_id
WEGLOYDTDILXDA-OAHLLOKOSA-N	WEGLOYDTDILXDA	CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1	CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1	BAY-293	['BAY-293', '2244904-70-7', '(R)-6,7-Dimethoxy-2-methyl-N-(1-(4-(2-((methylamino)methyl)phenyl)thiophen-2-yl)ethyl)quinazolin-4-amine', 'BAY293', 'BAY 293', '6,7-dimethoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine', '(R)-(6,7-Dimethoxy-2-methyl-quinazolin-4-yl)-[1-[4-(2-methylaminomethyl-phenyl)-thiophen-2-yl]-ethyl]-amine', '6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine', 'MFCD31813755', 'yl)ethyl)quinazolin-4-amine', 'CHEMBL4535474', 'SCHEMBL22374615', 'C25H28N4O2S', 'GTPL10480', '(R)-6,7-Dimethoxy-2-methyl-N-(1-(4-(2- ((methylamino)methyl)phenyl)thiophen-2- yl)ethyl)quinazolin-4-amine', '6,7-dimethoxy-2-methyl-N-[(1R)-1-(4-{2-[(methylamino)methyl]phenyl}thiophen-2-yl)ethyl]quinazolin-4-amine', 'EX-A3181', 'NSC824723', 's8826', 'ZB1622', 'AKOS037648957', 'NSC-824723', '((methylamino)methyl)phenyl)thiophen-2-', 'compound 23 [PMID: 30683722]', 'AC-36355', 'BS-16107', 'HY-114398', 'CS-0084967', 'P20513', '(R)-6,7-Dimethoxy-2-methyl-N-(1-(4-(2-', 'A935365', '(R)-6,7-Dimethoxy-2-methyl-N-[1-[4-[2-[(methylamino)methyl]phenyl]thiophene-2-yl]ethyl]quinazolin-4-amine', '6,7-dimethoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]-2-thienyl]ethyl]quinazolin-4-amine', '6,7-Dimethoxy-2-methyl-N-[(1R)-1-[4-[2-[(methylamino)methyl]phenyl]-2-thienyl]ethyl]-4-quinazolinamine', 'AXH', 'BAY-293', 'BAY-293', '2244904-70-7']	448.193297	3.298420000000002	both	mcebio	pluskal_mce_1D1_J9_id
QVKPEMXUBULFBM-RISCZKNCSA-N	QVKPEMXUBULFBM	CC(Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)C(O)CO	C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)[C@@H](O)CO	SRT3109	['SRT3109', '1204707-71-0', 'SRT-3109', 'AZD5122', 'AZD-5122', '5KT86HK4WX', 'N-(2-((2,3-difluorobenzyl)thio)-6-(((2R,3R)-3,4-dihydroxybutan-2-yl)amino)pyrimidin-4-yl)azetidine-1-sulfonamide', 'N-(2-{[(2,3-Difluorophenyl)methyl]sulfanyl}-6-{[(2R,3R)-3,4-dihydroxybutan-2-yl]amino}pyrimidin-4-yl)azetidine-1-sulfonamide', '1-Azetidinesulfonamide, N-(2-(((2,3-difluorophenyl)methyl)thio)-6-(((1R,2R)-2,3-dihydroxy-1-methylpropyl)amino)-4-pyrimidinyl)-', 'N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2R)-2,3-dihydroxy-1-methylpropyl)amino)-4-pyrimidinyl)-1-azetidinesulfonamide', 'N-[2-[[(2,3-Difluorophenyl)methyl]thio]-6-[[(1R,2R)-2,3-dihydroxy-1-methylpropyl]amino]-4-pyrimidinyl]-1-azetidinesulfonamide', 'C18H23F2N5O4S2', 'UNII-5KT86HK4WX', 'Azd 5122', 'SCHEMBL3180319', 'CHEMBL5095219', 'DTXSID80659631', 'AZD 5122 [WHO-DD]', 'BCP02519', 'EX-A2315', 'AKOS030526315', 'CS-0977', 'NCGC00379081-01', 'AC-33630', 'BS-51400', 'HY-15462', 'F84871', 'J-523313', 'n-(2-((2,3-difluorobenzyl)sulfanyl)-6-((2r,3r)-3,4-dihydroxy-2-butanylamino)-4-pyrimidinyl)-1-azetidinesulfonamide', 'N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R,3R)-3,4-dihydroxybutan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide', 'N-(2-[(2,3-Difluorobenzyl)sulfanyl]-6-{[(2R,3R)-3,4-dihydroxy-2-butanyl]amino}-4-pyrimidinyl)-1-azetidinesulfonamide', 'SRT3109', 'SRT3109', '1204707-71-0']	475.115953	0.6391600000000002	negative	mcebio	pluskal_mce_1D1_J9_id
KDDXOGDIPZSCTM-UHFFFAOYSA-N	KDDXOGDIPZSCTM	COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1	COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1	448906-42-1	"['448906-42-1', 'ITE', 'methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate', 'Methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate', '2-(1H-INDOL-3-YLCARBONYL)-4-THIAZOLECARBOXYLIC ACID METHYL ESTER', 'CHEMBL1324296', 'AHR agonist', 'SCHEMBL422944', 'CHEBI:93059', 'DTXSID70405386', 'HMS3268G16', 'AMY29062', 'BCP17758', 'EX-A1251', '4-Thiazolecarboxylic acid, 2-(1H-indol-3-ylcarbonyl)-, methyl ester', 'BDBM50506039', 'MFCD06411597', 'AKOS016010400', 'CS-5141', 'SB17198', 'NCGC00159529-01', 'NCGC00159529-02', 'NCGC00159529-03', 'AS-55789', 'BI166811', 'HY-19317', 'FT-0732784', 'A22724', 'C75214', 'BRD-K60298136-001-01-7', 'Q27164789', ""2-(1'H-Indole-3'-carbonyl)-thiazole-4-carboxylic acid"", '2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylicacidMethylester', '2-[1H-indol-3-yl(oxo)methyl]-4-thiazolecarboxylic acid methyl ester', 'The endogeneous AHR ligand', 'DB-023618', '448906-42-1', 'ITE', '448906-42-1']"	286.041213	2.04945	both	mcebio	pluskal_mce_1D1_J9_id
BJXLLSAUQIAPDB-UHFFFAOYSA-N	BJXLLSAUQIAPDB	CCCCOC(=O)c1cnc(Oc2cc3c(cc2)B(O)OC3)cc1	CCCCOC(=O)c1cnc(Oc2cc3c(cc2)B(O)OC3)cc1	AN3199	['AN3199', '1187187-10-5', 'AN-3199', 'butyl 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carboxylate', 'SCHEMBL7863804', 'CHEMBL1090022', 'AKOS030526300', 'CS-5440', 'HY-19830', 'MS-24884', 'F85358', 'A926902', 'CID 46884349', 'DB-100458', 'AN3199', 'AN3199', '1187187-10-5']	327.127803	1.0142599999999995	positive	mcebio	pluskal_mce_1D1_J9_id
GGAKLYWEFZCVIT-TVEKFXMRSA-N	GGAKLYWEFZCVIT	NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CCCCN)C(N)=O)C(c1ccccc1)c1ccccc1	NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O	LTX-315	['LTX-315', 'Oncopore', '1345407-05-7', 'Ruxotemitide', 'Kkwwkkwdipk-nh2', 'LTX 315', 'Kkwwkkw-.beta.-phenyl-fk-nh2', '75FBL12IZ7', '(S)-2,6-diamino-N-((5S,8S,11S,14S,17S,20S,23S,26S)-11,20,23-tris((1H-indol-3-yl)methyl)-1,30-diamino-14,17-bis(4-aminobutyl)-8-benzhydryl-5-carbamoyl-7,10,13,16,19,22,25-heptaoxo-6,9,12,15,18,21,24-heptaazatriacontan-26-yl)hexanamide', 'K-K-W-W-K-K-W-Dip-K-NH2', 'RUXOTEMITIDE [INN]', 'UNII-75FBL12IZ7', 'LTX315', 'CHEMBL4297628', 'LTX 315 [WHO-DD]', 's8199', 'AKOS032945178', 'CCG-270681', 'CS-6979', 'DB12748', 'BS-15278', 'HY-19894', 'D84062', 'Q27266383', 'L-LYSINAMIDE, L-LYSYL-L-LYSYL-L-TRYPTOPHYL-L-TRYPTOPHYL-L-LYSYL-L-LYSYL-L-TRYPTOPHYL-.BETA.-PHENYL-L-PHENYLALANYL-', 'KKWWKKW-Dip-K-NH2', 'LTX-315', 'LTX-315', '1345407-05-7']	1438.839017	1.767689999999969	missing	mcebio	pluskal_mce_1D1_J9_id
VJVDLRVFJTVWEO-QFIPXVFZSA-N	VJVDLRVFJTVWEO	CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1	1423018-12-5	['1423018-12-5', 'LY2922470', '(S)-3-(4-((5-((8-Methoxy-3,4-dihydroquinolin-1(2H)-yl)methyl)thiophen-2-yl)methoxy)phenyl)hex-4-ynoic acid', 'CHEMBL3955132', '(3S)-3-[4-[[5-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methyl]thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid', 'Benzenepropanoic acid, 4-[[5-[(3,4-dihydro-8-methoxy-1(2H)-quinolinyl)methyl]-2-thienyl]methoxy]-beta-1-propyn-1-yl-, (betaS)-', 'SCHEMBL14695980', 'DTXSID901106563', 'BCP24962', 'BDBM50204012', 'AKOS030527911', 'HY-19835', 'MS-28826', 'CS-0016977', 'LY-2922470', '(betaS)-4-[[5-[(3,4-Dihydro-8-methoxy-1(2H)-quinolinyl)methyl]-2-thienyl]methoxy]-beta-1-propyn-1-ylbenzenepropanoic acid', '1423018-12-5', 'LY2922470', '1423018-12-5']	475.181729	4.345830000000004	positive	mcebio	pluskal_mce_1D1_J9_id
KFRKRECSIYXARE-HYARGMPZSA-N	KFRKRECSIYXARE	O=C(O)C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2cc(Cl)c(Cl)cc2)cs1	O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1	4egi-1	['4egi-1', '315706-13-9', 'CID 5717952', '(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid', '901787-88-0', '4tpw', 'CHEMBL3310197', 'SCHEMBL12081677', 'EX-A511', 'CHEBI:189658', '(2e)-2-{2-[4-(3,4-Dichlorophenyl)-1,3-Thiazol-2-Yl]hydrazinylidene}-3-(2-Nitrophenyl)propanoic Acid', '2-((4-(3,4-dichlorophenyl)thiazol-2(3H)-ylidene)hydrazono)-3-(2-nitrophenyl)propanoic acid', 'MFCD02330020', 's7369', 'AKOS030526778', 'CCG-269244', 'CS-5450', 'AC-35900', 'BE177467', 'HY-19831', 'MS-28191', 'PD069890', 'F82700', 'A875857', 'J-018472', 'Z3247512339', 'eIF4E/eIF4G Interaction Inhibitor, 4EGI-1 - CAS 315706-13-9', '(E)-2-(2-(4-(3,4-Dichlorophenyl)thiazol-2-yl)hydrazono)-3-(2-nitrophenyl)propanoic acid', '?-[2-[4-(3,4-Dichlorophenyl)-2-thiazolyl]hydrazinylidene]-2-nitro-benzenepropanoic acid', 'benzenepropanoic acid,a-((4-(3,4-dichlorophenyl)-2-thiazolyl)hydrazono)-2-nitro-', '(Z)-4EGI-1', 'A14199', '4egi-1', '4EGI-1', '315706-13-9']	449.995631	3.924350000000001	both	mcebio	pluskal_mce_1D1_J10_id
HDHDTKMUACZDAA-PHNIDTBTSA-N	HDHDTKMUACZDAA	CC(=O)NC(CCCN=C(N)N)C(=O)NC1CSSCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(C)NC1=O	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](C)NC1=O	Setmelanotide	['Setmelanotide', '920014-72-8', 'RM-493', 'BIM-22493', 'Setmelanotide acetate', 'UNII-N7T15V1FUY', 'N7T15V1FUY', '(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide', '1504602-49-6', 'L-Cysteinamide, N2-acetyl-L-arginyl-L-cysteinyl-D-alanyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, cyclic (2->8)-disulfide', 'Setmelanotide [USAN:INN]', 'Setmelanotida', 'Setmelanotidum', 'Setmelanotide [USAN]', 'Setmelanotide (RM-493)', 'SETMELANOTIDE [INN]', 'SETMELANOTIDE [WHO-DD]', 'GTPL9272', 'CHEMBL3301624', 'SCHEMBL21840385', 'EX-A5542', 'BDBM50581319', 'AT23144', 'CS-6399', 'DB11700', 'IRC-022493', 'HY-19870', 'Q21098917', 'RM-493; BIM-22493; IRC-022493', 'N2-acetyl-L-arginyl-L-cysteinyl-D-alanyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-L-cysteinamide, cyclic (2-8)-disulfide', 'Setmelanotide', 'Setmelanotide', '920014-72-8']	1116.485808	-3.767950000000016	missing	mcebio	pluskal_mce_1D1_J10_id
SHMBIDOWYJZWLB-UHFFFAOYSA-N	SHMBIDOWYJZWLB	Cc1cc(C)c(C(NC(=O)Cc2ccc(OCc3c(C)onc3C)cc2)c2ccccc2)cc1	Cc1cc(C)c(C(NC(=O)Cc2ccc(OCc3c(C)onc3C)cc2)c2ccccc2)cc1	TMP920	['TMP920', '1421837-45-7', '2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide', 'SCHEMBL16009076', 'EX-A4609', 'AKOS040742750', 'MS-28280', 'HY-117819', 'CS-0068157', 'TMP920', 'TMP920', '1421837-45-7']	454.225643	5.035490000000005	both	mcebio	pluskal_mce_1D1_J10_id
ZMQSLMZOWVGBSM-GXTWGEPZSA-N	ZMQSLMZOWVGBSM	CC(C)CC(CO)Nc1c2sc(N)nc2nc(SC(C)c2ccccc2)n1	CC(C)C[C@H](CO)Nc1c2sc(N)nc2nc(S[C@@H](C)c2ccccc2)n1	AZD8797	['AZD8797', '911715-90-7', '1-Pentanol, 2-[[2-aMino-5-[[(1S)-1-phenylethyl]thio]thiazolo[4,5-d]pyriMidin-7-yl]aMino]-4-Methyl-, (2R)-', 'KAND567', 'CHEMBL2349310', '(R)-2-((2-Amino-5-(((S)-1-phenylethyl)thio)thiazolo[4,5-d]pyrimidin-7-yl)amino)-4-methylpentan-1-ol', '2(R)-[2-Amino-5-(1(S)-phenyl-ethylsulfanyl)-thiazolo[4,5-d]pyrimidin-7-ylamino]-4-methyl-pentan-1-ol', 'AZD-8797', 'CX3CR1 antagonist 18a', 'SCHEMBL213194', 'BCP25433', 'AZD8797( KAND567)', 'BDBM50432452', 'AKOS030525989', 'CS-6469', 'NCGC00386735-01', 'HY-13848', 'MS-26892', 'E99040', '(2R)-2-[[2-amino-5-[(1S)-1-phenylethyl]sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol', '(R)-2-(2-amino-5-((S)-1-phenylethylthio)thiazolo[4,5-d]pyrimidin-7-ylamino)-4-methylpentan-1-ol', 'AZD 8797;AZD-8797', 'J3.660.752A', '1-Pentanol,2-[[2-aMino-5-[[(1S)-1-phenylethyl]thio]thiazolo[4,5-d]pyriMidin-7-yl]aMino]-4-Methyl-,(2R)-', 'AZD8797', 'AZD8797', '911715-90-7']	403.150052	2.9883400000000018	both	mcebio	pluskal_mce_1D1_J10_id
RNCNPRCUHHDYPC-UHFFFAOYSA-N	RNCNPRCUHHDYPC	Cn1cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3cc2)cn1	Cn1cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3cc2)cn1	NVP-BVU972	['NVP-BVU972', '1185763-69-2', 'NVP-BVU 972', '6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline', 'NVP-BVU-972', '6-[[6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinoline', 'CHEMBL1738731', 'MPC3100', '6-{[6-(1-Methyl-1h-Pyrazol-4-Yl)imidazo[1,2-B]pyridazin-3-Yl]methyl}quinoline', 'BVU972', '3qti', '6-{[6-(1-METHYLPYRAZOL-4-YL)IMIDAZO[1,2-B]PYRIDAZIN-3-YL]METHYL}QUINOLINE', 'RNCNPRCUHHDYPC-UHFFFAOYSA-N', 'C20H16N6', 'MLS006010964', 'SCHEMBL1659100', 'BVU-972', 'DTXSID40657890', 'HMS3656L04', 'BCP03600', 'EX-A2116', 'BDBM50146169', 's2761', 'AKOS026750599', 'BCP9000466', 'CCG-267923', 'CS-0967', 'NCGC00346689-01', 'NCGC00346689-02', 'NCGC00346689-06', 'AC-35941', 'AS-56284', 'HY-15456', 'SMR004702768', 'BCP0726000188', 'SW219959-1', 'C71592', 'Q27454048', '6-[6-(1-methyl-1h-pyrazol-4-yl)-imidazo[1,2-b]pyridazin-3-ylmethyl]-quinoline', 'NVPBVU972', 'NVP BVU972', 'NVP-BVU972', 'NVP-BVU972', '1185763-69-2']	340.143645	2.13673	positive	mcebio	pluskal_mce_1D1_J10_id
PWBHUSLMHZLGRN-UHFFFAOYSA-N	PWBHUSLMHZLGRN	O=C1CCC(N2Cc3c(ccc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)c3)C2=O)C(=O)N1	O=C1CCC(N2Cc3c(ccc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)c3)C2=O)C(=O)N1	Eragidomide	['Eragidomide', '1860875-51-9', 'CC-90009', 'Cereblon modulator 1', '2-(4-chlorophenyl)-N-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)methyl)-2,2-difluoroacetamide', 'Eragidomide [INN]', '2-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide', 'CHEMBL4742712', 'R76M2Z6366', 'CC90009', '2-(4-Chlorophenyl)-N-((2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl)methyl)-2,2-difluoroacetamide', '2-(4-chlorophenyl)-N-{[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}-2,2-difluoroacetamide', 'Eragidomide; CC-90009', 'SCHEMBL17420717', 'UNII-R76M2Z6366', 'GTPL11424', 'BCP33889', 'EX-A4705', 'BDBM50557457', 'MFCD32690104', 'NSC828250', 's9832', 'AKOS040732788', 'AT18065', 'NSC-828250', 'Compound 1 [WO2019006299A1]', 'compound 16 [PMID: 33591756]', 'BP-28981', 'MS-28481', 'SY325383', 'HY-130800', 'CS-0114090', 'CC90009; CC 90009; Cereblon modulator 1', 'A937595', 'Z3417355787', '2-(4-Chlorophenyl)-N-[[2-(2,6-dioxo-3-piperidyl)-1-oxoisoindolin-5-yl]methyl]-2,2-difluoroacetamide', 'Eragidomide', 'Cereblon modulator 1', '1860875-51-9']	461.09539	2.29036	both	mcebio	pluskal_mce_1D1_J10_id
HOGVTUZUJGHKPL-HTVVRFAVSA-N	HOGVTUZUJGHKPL	CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23	CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23	Triciribine	['Triciribine', '35943-35-2', 'API-2', 'Tricyclic nucleoside', 'Pentaazacentopthylene', 'NSC 154020', 'Triciribine [INN]', 'Tricirbine', 'TCN', 'NSC-154020', 'BRN 1171593', '1,5-Dihydro-5-methyl-1-beta-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylen-3-amine', 'DTXSID6045743', 'CHEBI:65310', '2421HMY9N6', '1,4,5,6,8-Pentaazaacenaphthylen-3-amine, 1,5-dihydro-5-methyl-1-beta-D-ribofuranosyl-', '(2R,3R,4S,5R)-2-(3-amino-5-methyl-1,4,5,6,8-pentaazaacenaphthylen-1(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'DTXCID4025743', 'Triciribina', 'Triciribinum', 'API-2;NSC 154020;TCN', 'Triciribinum [INN-Latin]', 'Triciribina [INN-Spanish]', '5-methyl-1-(beta-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine', 'CAS-35943-35-2', 'CHEMBL331237', 'UNII-2421HMY9N6', 'Inhibitor V', 'Triciribine hydrate', 'NCGC00092314-01', 'NCGC00092314-04', 'API-2;Triciribine', 'BiomolKI2_000078', '1,4,5,6,8-Pentaazaacenaphthylene, 3-amino-1,5-dihydro-5-methyl-1-beta-D-ribofuranosyl-', '3-Amino-1,5-dihydro-5-methyl-1-beta-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylene', 'SCHEMBL61268', 'TRICIRIBINE [WHO-DD]', 'MLS006011145', 'Akt/PKB Signaling Inhibitor-2', 'EX-A415', 'BCPP000034', 'HMS3413I03', 'HMS3677I03', 'Tox21_111192', 'BDBM50369528', 'MFCD16879015', 'NSC800957', 's1117', 'AKOS024456958', 'Tox21_111192_1', 'CCG-100678', 'CS-0968', 'DB12405', 'NSC-800957', '1,4,5,6,8-Pentaazaacennaphthylen-3-amine, 1,5-dihydro-5-methyl-1-.beta.-D-ribofuranosyl-', '1,4,5,6,8-Pentaazaacennaphthylen-3-amine, 1,5-dihydro-5-methyl-1-beta-D-ribofuranosyl-', 'NCGC00092314-02', 'NCGC00092314-06', 'AC-32686', 'HY-15457', 'SMR002530325', 'SRI-10809-03', 'NS00069245', 'BRD-K80431395-001-01-6', 'BRD-K80431395-001-09-9', 'Q25326616', '1,5-Dihydro-5-methyl-1-?-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylen-3-amine', '(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '3-AMINO-1,5-DIHYDRO-5-METHYL-1-.BETA.-D-RIBOFURANOSYL-1,4,5,6,8-PENTAAZAACENAPHTHYLENE', '1,5-Dihydro-5-methyl-1-beta-D-ribofuranosyl-1,4,5,6,8pentaazaacenaphthylen-3-amine', 'API-2; NSC 154020; TCN', 'Triciribine', 'Triciribine', '35943-35-2']	320.123303	-2.7508399999999984	both	mcebio	pluskal_mce_1D1_J10_id
RADMJHVVIZTENA-UHFFFAOYSA-N	RADMJHVVIZTENA	COc1cc(C(=O)c2c(C)oc3c2ccc(OC)c3O)cc(OC)c1OC	COc1cc(C(=O)c2c(C)oc3c2ccc(OC)c3O)cc(OC)c1OC	BNC105	['BNC105', '945771-74-4', 'BNC-105', '2-Methyl-7-hydroxy-3-(3,4,5-trimethoxybenzoyl)-6-methoxybenzofuran', 'Z3S2Z6H7B0', 'BNC 105P; BNC-105P', '(7-hydroxy-6-methoxy-2-methylbenzofuran-3-yl)(3,4,5-trimethoxyphenyl)methanone', '(6-methoxy-2-methyl-7-oxidanyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone', 'UNII-Z3S2Z6H7B0', 'SCHEMBL1458476', 'CHEMBL1823147', 'DTXSID40241536', 'RADMJHVVIZTENA-UHFFFAOYSA-N', 'HMS3748E13', 'BCP19547', 'EX-A4804', 'VMB77174', 'AKOS030527031', 'BCP9000440', 'CS-4191', 'HY-16114', 'MS-26007', 'F85167', 'A902865', 'Q27294957', '2-Methyl-3-(3,4,5-trimethoxybenzoyl)-6-methoxy-7-hydroxy-benzo[b]furan', '2-Methyl-3-(3,4,5-trimethoxybenzoyl)-7-hydroxy-6-methoxy-benzo[b]furan', '6-METHOXY-2-METHYL-3-(3,4,5-TRIMETHOXYBENZOYL)-1-BENZOFURAN-7-OL', '(7-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone', '(7-hydroxy-6-methoxy-2-methylbenzofuran-3-yl) (3,4,5-trimethoxyphenyl)methanone', '(7-hydroxy-6-methoxy-2-methylbenzofuran-3-yl)(3,4,5-trimethoxyphenyl)methanone;', '2-Methyl-3-(3,4,5-trimethoxybenzoyl)-6-methoxy-7-hydroxybenzofuran', 'BNC105', 'BNC105', '945771-74-4']	372.120903	0.8076199999999998	missing	mcebio	pluskal_mce_1D1_J10_id
BSZQSLWNMVTKJT-UHFFFAOYSA-N	BSZQSLWNMVTKJT	Cc1ccccc1-c1[n+]([O-])ccc2c(-c3c(F)cc(F)cc3)ccnc12	Cc1ccccc1-c1[n+]([O-])ccc2c(-c3c(F)cc(F)cc3)ccnc12	p38 MAPK-IN-1	['p38 MAPK-IN-1', '1006378-90-0', 'p38alpha-IN-4', 'CHEMBL1916344', '4-(2,4-difluorophenyl)-8-(o-tolyl)-1,7-naphthyridine 7-oxide', '4-(2,4-Difluorophenyl)-8-(2-methylphenyl)-1,7-naphthyridine-7-oxide', 'SCHEMBL2077831', 'BCP24818', 'BDBM50357886', 'AKOS030260401', 'HY-12839', 'MS-25390', 'F85179', 'A910845', '4-(2,4-difluoro-phenyl)-8-o-tolyl-1,7-naphthyridine-7-oxide', '4-(2,4-difluorophenyl)-8-(2-methylphenyl)-1,7-naphthyridin-7-ium-7-olate', '4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium', 'p38alpha-IN-4; p38alpha IN 4; p38alphaIN4; p38alpha inhibitor 4; p38alpha-inhibitor-4; p38 MAP Kinase Inhibitor XI', 'p38 MAPK-IN-1', 'p38 MAPK-IN-1', '1006378-90-0']	348.10742	3.545650000000002	positive	mcebio	pluskal_mce_1D1_J10_id
BJSDNVVWJYDOLK-UHFFFAOYSA-N	BJSDNVVWJYDOLK	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)N1CCOCC1	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)N1CCOCC1	BML-190	['BML-190', '2854-32-2', '2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone', 'Indomethacin morpholinylamide', 'BML 190', 'IMMA', 'CHEMBL72631', 'Ethanone, 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(4-morpholinyl)-', '2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethan-1-one', 'SR-01000075946', 'Indomethacin morpholinamide', 'C23H23ClN2O4', 'BML190', 'Bio2_000763', 'Tocris-1383', 'Lopac-I-151', 'CBiol_001726', 'Lopac0_000685', 'BSPBio_001563', 'KBioGR_000283', 'KBioSS_000283', '3-AMINO BENZONITRILE?', 'BML2-C04', 'SCHEMBL8314320', 'CHEBI:93649', 'KBio2_000283', 'KBio2_002851', 'KBio2_005419', 'KBio3_000565', 'KBio3_000566', 'BJSDNVVWJYDOLK-UHFFFAOYSA-N', 'BCPP000330', 'Bio1_000012', 'Bio1_000501', 'Bio1_000990', 'Bio2_000283', 'HMS1361O05', 'HMS1791O05', 'HMS1989O05', 'HMS3267D16', 'HMS3402O05', 'HMS3412K16', 'HMS3649M07', 'HMS3651P17', 'HMS3676K16', 'BCP02700', 'CAA85432', 'Indomethacin morpholinylamide, solid', 'BDBM50090806', 'MFCD01317813', 's2854', 'AKOS001233928', 'BCP9000422', 'CCG-204770', 'CS-0853', 'SB19547', 'IDI1_034033', 'NCGC00015540-01', 'NCGC00015540-02', 'NCGC00015540-03', 'NCGC00015540-04', 'NCGC00015540-05', 'NCGC00015540-06', 'NCGC00025136-01', 'NCGC00025136-02', 'NCGC00025136-03', 'NCGC00025136-04', 'NCGC00025136-05', 'AC-32777', 'BS-16362', 'HY-15420', 'SY046843', 'EU-0100685', 'I-151', 'NS00017989', 'SW219196-1', 'EN300-18118631', 'J-017120', 'Q4835975', 'SR-01000075946-1', 'SR-01000075946-3', 'SR-01000075946-5', 'BRD-K94379058-001-02-7', 'BRD-K94379058-001-03-5', 'Z28251597', '2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-3-indolyl]-1-morpholinoethanone', '2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-morpholin-4-yl-ethanone', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(morpholin-4-yl)ethan-1-one', '2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]-1-(4-morpholinyl)ethanone', 'BML 190?2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone', 'BML-190|Indomethacin morpholinylamide|IMMA|1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1-[2-(4-morpholinyl)-2-oxoethyl]-1H-indole', 'D94635', 'BML 190;2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone', 'Indomethacin morpholinylamide; IMMA', 'BML-190', 'BML-190', '2854-32-2']	426.134635	2.646560000000001	positive	mcebio	pluskal_mce_1D1_J10_id
GFGMISOSPOPSHN-QCTDOKRBSA-N	GFGMISOSPOPSHN	O=C1OC(C=Cc2ccccc2)=NC1=Cc1cnccc1	O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cnccc1	TC-DAPK 6	['TC-DAPK 6', '315694-89-4', 'TC-DAPK-6', '(4E)-2-[(E)-2-phenylethenyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one', '4-(pyridin-3-ylmethylene)-2-styryloxazol-5(4H)-one', '4-(Pyridin-3-ylmethylene)-2-((E)-styryl)oxazol-5(4H)-one', '2-(2-phenylethenyl)-4-[(pyridin-3-yl)methylidene]-4,5-dihydro-1,3-oxazol-5-one', 'DAPK inhibitor', 'SCHEMBL15512934', 'DTXSID10420639', 'BCP08797', 'EX-A2167', 'AKOS040742688', 'CS-1062', 'AC-35960', 'HY-15513', 'TS-08018', 'EN300-260619', 'EN300-7536106', 'Z56820688', '(E)-4-(pyridin-3-ylmethylene)-2-((E)-styryl)oxazol-5(4H)-one', '2-[(1E)-2-phenylethenyl]-4-[(pyridin-3-yl)methylidene]-4,5-dihydro-1,3-oxazol-5-one', 'A13742', '2-Styryl-4-(3-pyridylmethylene)-2-oxazoline-5-one', 'TC-DAPK 6', 'TC-DAPK 6', '315694-89-4']	276.089878	2.981780000000001	missing	mcebio	pluskal_mce_1D1_J11_id
DKZYXHCYPUVGAF-UHFFFAOYSA-N	DKZYXHCYPUVGAF	CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1	CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1	OTSSP167	['OTSSP167', '1431697-89-0', 'OTS-167', 'OTSSP-167', 'OTS167', 'OTSSP167 free base', 'MELK inhibitor', 'Melk inhibitor OTS167', 'VY778IXU5T', '1431697-89-0 (free base)', '1-(6-(3,5-dichloro-4-hydroxyphenyl)-4-(((1r,4r)-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthyridin-3-yl)ethanone', '1-[6-(3,5-Dichloro-4-Hydroxyphenyl)-4-({trans-4-[(Dimethylamino)methyl]cyclohexyl}amino)-1,5-Naphthyridin-3-Yl]ethanone', '4-[7-acetyl-8-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1H-1,5-naphthyridin-2-ylidene]-2,6-dichlorocyclohexa-2,5-dien-1-one', 'Ethanone, 1-(6-(3,5-dichloro-4-hydroxyphenyl)-4-((trans-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthyridin-3-yl)-', 'AMX10201', '1-(6-(3,5-Dichloro-4-hydroxyphenyl)-4-((trans-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthyridin-3-yl)ethanone', 'UNII-VY778IXU5T', 'GTPL8046', 'CHEMBL3688339', 'CHEMBL3692820', 'SCHEMBL16337704', 'SCHEMBL16337706', 'SCHEMBL16337987', 'SCHEMBL23867214', 'BDBM60438', 'CHEBI:95088', 'DTXSID90856134', 'OTS 167', 'BDBM166063', 'BDBM166150', 'BCP09935', 'EX-A2119', 'NSC801013', 'AKOS025117446', 'AKOS030526527', 'CS-1147', 'NSC-801013', 'SB17231', 'NCGC00386398-02', 'NCGC00386398-03', 'NCGC00389259-02', 'BO170790', 'BS-15570', 'HY-15512', 'FT-0702382', 'S7159', 'C72690', 'US9067937, 6', 'US9067937, 28', 'US9067937, 94', 'Q27088220', 'Q27292088', '1-(6-(3,5-Dichloro-4-hydroxyphenyl)-4-(((1r,4r)-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthyridin-3-yl)ethan-1-one', '1-(6-(3,5-Dichloro-4-hydroxyphenyl)-4-((trans-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthyridin-3-yl)-ethanone', '1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone', 'OT5', 'DA-44778', 'MELK inhibitor;OTSSP-167;OTSSP 167', '1431698-10-0', 'OTSSP167 (hydrochloride)', 'OTSSP167 hydrochloride', 'OTSSP167 HCL', 'OTS-167 monohydrochloride', 'Otssp167HCl', '1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone;hydrochloride', '65P731R507', '1-(6-(3,5-dichloro-4-hydroxyphenyl)-4-(((1r,4r)-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthyridin-3-yl)ethanone hydrochloride', 'Ethanone, 1-(6-(3,5-dichloro-4-hydroxyphenyl)-4-((trans-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthyridin-3-yl)-, hydrochloride (1:1)', 'EX-A476', 'HMS3746E11', 'UNII-65P731R507', 'BCP28086', 'HY-15512A', 'MFCD25562907', 'AKOS025117447', 'AKOS032947338', 'CS-1241', 'AC-36802', 'DA-44777', 'MS-29700', 'FT-0700200', 'A885012', 'A926695', 'Q27263896', 'MELK inhibitor;OTSSP-167 hydrochloride;OTSSP 167 hydrochloride', '1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-[[trans-4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-ethanone hydrochloride', '1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-[[trans-4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-ethanone hydrochloride;OTSSP167', 'OTSSP167', 'OTSSP167 (hydrochloride)', '1431698-10-0']	486.158931	4.337930000000004	both	mcebio	pluskal_mce_1D1_J11_id
AQOXEJNYXXLRQQ-UHFFFAOYSA-N	AQOXEJNYXXLRQQ	CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1	CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1	Caloxetic acid	['Caloxetic acid', '135306-78-4', '2-[[2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid', 'UNII-PZ0O26OD9U', 'Caloxetsaure', 'PZ0O26OD9U', 'SCHEMBL92689', 'CHEMBL2110606', 'DTXSID30869844', 'Trihydrogen (N-((2S)-2-(bis(carboxymethyl)amino)-3-(p-ethoxyphenyl)-propyl)-N-(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-)calciate(3-).', 'NS00014337', 'Trihydrogen (N-((2S)-2-(bis(carboxymethyl)amino)-3-(p-ethoxyphenyl)propyl)-N-(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-))calciate(3-)', 'N-{2-[Bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl}-N-{2-[bis(carboxymethyl)amino]ethyl}glycine', '2-(4-Ethoxybenzyl)-1,4,7-triazaheptane-1,1,4,7,7-pentakisacetic acid', '135326-22-6', 'Gadoxetate (Disodium)', 'Gadoxetate Disodium', 'Gadolinium Ethoxybenzyl Dtpa', 'Gd-(S)-EOB-DTPA', 'Eovist', 'Gadoxetate Disodium [USAN]', 'Gadoxetic acid disodium', 'ZK 139834', 'HOY74VZE0M', 'Eovist injection', 'GadoxetateDisodium', 'Gadolinium EOB DTPA', 'UNII-HOY74VZE0M', 'HSDB 8233', 'Bay 86-4873', 'DTXSID001027879', 'BCP09445', 'HY-16219', 'CS-0006192', 'Disodium (N-((2S)-2-(bis(carboxymethyl)amino)-3-(p-ethoxyphenyl)propyl)-N-(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-))gadolinate(2-)', 'Gadolinate(2-), (N-(2-(bis((carboxy-kappaO)methyl)amino-kappaN)-3-(4-ethoxyphenyl)propyl)-N-(2-(bis((carboxy-kappaO)methyl)amino-kappaN)ethyl)glycinato(5-)-kappaN,kappaO)-, disodium, (SA-8-11252634-(S))-', 'Gd-EOB-DTPA (Disodium); ZK 139834', 'Caloxetic acid', 'Gadoxetate (Disodium)', '135326-22-6']	527.211509	-1.191719999999993	missing	mcebio	pluskal_mce_1D1_J11_id
IXEPQJQQSLMESJ-UHFFFAOYSA-N	IXEPQJQQSLMESJ	c1ccc(-c2ccc(CNCCNCc3ccc(-c4ccccn4)cc3)cc2)nc1	c1ccc(-c2ccc(CNCCNCc3ccc(-c4ccccn4)cc3)cc2)nc1	BC-1215	"['BC-1215', '1507370-20-8', 'N1,N2-Bis(4-(pyridin-2-yl)benzyl)ethane-1,2-diamine', ""N,N'-Bis[(4-pyridin-2-ylphenyl)methyl]ethane-1,2-diamine"", '{[4-(PYRIDIN-2-YL)PHENYL]METHYL}[2-({[4-(PYRIDIN-2-YL)PHENYL]METHYL}AMINO)ETHYL]AMINE', 'N1,N2-Bis[[4-(2-pyridinyl)phenyl]methyl]- 1,2-ethanediamine', 'C26H26N4', 'CHEMBL4549895', 'SCHEMBL16781356', 'GTPL12671', 'EX-A4964', 'BC1215', 'MFCD28118991', 'AKOS037643445', 'AT11446', 'BC 1215', 'AC-36588', 'AS-16457', 'HY-117937', 'CS-0068629', 'S0322', 'A900369', 'EN300-20140899', 'N1,N2-Bis[4-(2-pyridinyl)benzyl]-1,2-ethanediamine', 'Z3301587999', 'N1,N2-Bis[[4-(2-pyridinyl)phenyl]methyl]- 1,2-ethanediamine;', 'BC-1215', 'BC-1215', '1507370-20-8']"	394.215747	3.820540000000003	positive	mcebio	pluskal_mce_1D1_J11_id
PRDJGNVQBVXXEO-UHFFFAOYSA-N	PRDJGNVQBVXXEO	N#CCCCSC(=N)N	N#CCCCSC(=N)N	KEVETRIN	['KEVETRIN', '4-Isothioureidobutyronitrile', 'thioureidobutyronitrile', '3-cyanopropyl carbamimidothioate', '500863-50-3', 'NSC-525990', 'Carbamimidothioic acid, 3-cyanopropyl ester', 'C3059TG1KN', 'UNII-C3059TG1KN', '3-cyanopropylcarbamimidothioate', 'SCHEMBL851495', 'CHEMBL4297540', 'AMY23741', 'BCP28785', 'AKOS006341757', 'DB13010', 'THIOUREIDOBUTYRONITRILE [WHO-DD]', 'NS00069907', 'Thioureidobutyronitrile; Thioureido butyronitrile', 'Q27275114', '66592-89-0', 'Kevetrin (hydrochloride)', 'Kevetrin hydrochloride', 'Kevetrin Hcl', '4-Isothioureidobutyronitrile hydrochloride', 'UNII-NL6L2371DP', 'NSC 525990', '66592-89-0 (HCl)', 'NL6L2371DP', '3-Cyanopropyl carbamimidothioate hydrochloride', 'Carbamimidothioic acid, 3-cyanopropyl ester, monohydrochloride', '3-cyanopropyl carbamimidothioate;hydrochloride', '4-(carbamimidoylsulfanyl)butanenitrile hydrochloride', '4-Isothioureidobutyronitrile hydrochloride;thioureidobutyronitrile hydrochloride;thioureido butyronitrile hydrochloride', 'Kevetrinhydrochloride', 'Thioureidobutyronitrile HCl', 'Kevetrin, nsc 525990', 'SCHEMBL851612', 'EX-A627', 'BCP16345', 'CarbaMiMidothioic acid, 3-cyanopropyl ester, hydrochloride (1:1)', 'MFCD22572767', 's5811', 'thioureido butyronitrile hydrochloride', 'AKOS027439952', 'CS-4976', 'AC-33185', 'AS-71143', 'HY-16271', 'FT-0700349', '3-cyanopropyl carbamimidothioate,hydrochloride', 'A13797', 'N11407', 'A914231', 'J-690340', '(2E,6E)-2,6-Bis(4-pyridinylmethylene)-cyclohexanone', 'Q27284931', 'Carbamimidothioic acid,3-cyanopropyl ester,hydrochloride', 'CarbaMiMidothioic acid, 3-cyanopropyl ester, hydrochloride (1', '4-Isothioureidobutyronitrile hydrochloride; thioureidobutyronitrile hydrochloride; thioureido butyronitrile hydrochloride', 'KEVETRIN', 'Kevetrin (hydrochloride)', '66592-89-0']	143.051718	0.9168500000000002	positive	mcebio	pluskal_mce_1D1_J11_id
GOOYSJIWTIHOGW-UHFFFAOYSA-N	GOOYSJIWTIHOGW	COc1c(-c2c3nc(N4CCN(C(=O)OC(C)C)CC4)ccn3nc2)cccn1	COc1c(-c2c3nc(N4CCN(C(=O)OC(C)C)CC4)ccn3nc2)cccn1	LP-935509	['LP-935509', '1454555-29-3', 'LP935509', '4-[3-(2-Methoxy-pyridin-3-yl)-pyrazolo[1,5-a]pyrimidin-5-yl]-piperazine-1-carboxylic acid isopropyl ester', 'CHEMBL4127773', 'propan-2-yl 4-[3-(2-methoxypyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate', 'SCHEMBL15261207', 'GOOYSJIWTIHOGW-UHFFFAOYSA-N', 'BDBM50573688', 'AKOS040741973', 'MS-26686', 'HY-117626', 'CS-0066657', 'EN300-364744', 'F81226', 'isopropyl 4-(3-(2-methoxypyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate', 'LP-935509', 'LP-935509', '1454555-29-3']	396.190989	1.029649999999999	positive	mcebio	pluskal_mce_1D1_J11_id
ZYRLHJIMTROTBO-UHFFFAOYSA-N	ZYRLHJIMTROTBO	O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1	O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1	CPI-613	['CPI-613', '95809-78-2', '6,8-bis(benzylthio)octanoic acid', 'Devimistat', 'CPI 613', '6,8-Bis(benzylsulfanyl)octanoic acid', 'CPI613', 'MLS006010202', 'SCHEMBL1062218', 'MFCD22420826', 'E76113IR49', '6,8-Bis[(phenylmethyl)thio]octanoic acid', 'Octanoic acid, 6,8-bis((phenylmethyl)thio)-', 'Octanoic acid, 6,8-bis[(phenylMethyl)thio]-', 'UNII-E76113IR49', 'DEVIMISTAT [INN]', 'DEVIMISTAT [WHO-DD]', '6,8-bis(benzylthio)octanoicacid', 'CHEMBL3186849', 'DTXSID70914807', 'HMS3656L06', 'HMS3873F13', '6,8-Bis(benzylthio)-octanoic acid', 'BCP04663', 'CPI-613?', 'EX-A2043', 'NSC766888', 's2776', 'AKOS025142095', 'BCP9000552', 'CCG-268505', 'CS-0961', 'DB12109', 'NSC-766888', 'NCGC00344764-01', 'AC-32929', 'AS-16613', 'HY-15453', 'SMR004701300', 'SY234319', 'BCP0726000030', '6,8-BIS-BENZYLSULFANYL-OCTANOIC ACID', 'B5368', 'SW220297-1', '(+/-)-6,8-BIS(BENZYLTHIO)OCTANOIC ACID', '6,8-BIS(BENZYLTHIO)OCTANOIC ACID, (+/-)-', 'J-518174', '6,8-Bis(benzylthio)-octanoic acid, >=98% (HPLC)', 'Q27276958', 'RAC-(6R)-6,8-BIS(BENZYLSULFANYL)OCTANOIC ACID', 'CPI-613', 'Devimistat', '95809-78-2']	388.153072	6.147480000000006	negative	mcebio	pluskal_mce_1D1_J11_id
IWXUVYOOUMLUTQ-CZUORRHYSA-N	IWXUVYOOUMLUTQ	CC1CN(Cc2ncccn2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1	C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1	PF-04447943	['PF-04447943', '1082744-20-4', 'CHEMBL2179105', 'PF-4447943', '7N969W8Y4O', '6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one', '4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-6-((3S,4S)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl)-1-(tetrahydro-2H-pyran-4-yl)-', '6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one', '6-[(3S,4S)-4-METHYL-1-(PYRIMIDIN-2-YLMETHYL)PYRROLIDIN-3-YL]-1-(OXAN-4-YL)-5H-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE', '6-[(3s,4s)-4-Methyl-1-(Pyrimidin-2-Ylmethyl)pyrrolidin-3-Yl]-1-(Tetrahydro-2h-Pyran-4-Yl)-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One', 'Edelinontrine', 'UNII-7N969W8Y4O', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-6-[(3S,4S)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl]-1-(tetrahydro-2H-pyran-4-yl)-', 'PF4447943', 'edelinontrine [INN]', 'CS-0942', 'CRD740', 'SCHEMBL1716847', 'SCHEMBL20588503', 'CRD-740', 'IWXUVYOOUMLUTQ-CZUORRHYSA-N', 'DTXSID801025596', 'EX-A7959', 'BDBM50397838', 'MFCD22665724', 'AKOS030238886', 'AKOS040742392', 'DB11953', 'NCGC00379008-02', 'AS-35203', 'HY-15441', 'PD118512', 'NS00072900', 'PF 4447943', 'PF04447943', 'Q27268601', '6-[(3s,4s)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2h-pyran-4-yl)-1,5-dihydro-4h pyrazolo[3,4-d]pyrimidin-4-one', '6-{(3S,4S)-4-methyl-1-[(pyrimidin-2-yl)methyl]pyrrolidin-3-yl}-1-(oxan-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', '7RG', 'J3.550.485K', 'PF-04447943', 'PF-04447943', '1082744-20-4']	395.206973	1.85865	missing	mcebio	pluskal_mce_1D1_J11_id
ZNOLRTPMNMPLHY-UHFFFAOYSA-N	ZNOLRTPMNMPLHY	COc1c(Cl)cc2c(c1NC(=O)c1c(C)nccc1)[nH]c1c2ccnc1	COc1c(Cl)cc2c(c1NC(=O)c1c(C)nccc1)[nH]c1c2ccnc1	MLN120B	['MLN120B', '783348-36-7', 'MLN-120B', 'ml120b', 'ML-120B', 'N-(6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl)-2-methylnicotinamide', 'GD8S432HM5', 'UNII-GD8S432HM5', 'CHEMBL608154', '3-Pyridinecarboxamide, N-(6-chloro-7-methoxy-9H-pyrido(3,4-b)indol-8-yl)-2-methyl-', 'N-(6-Chloro-7-methoxy-9H-pyrido(3,4-b)indol-8-yl)-2-methylpyridine-3-carboxamide', 'N-(6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl)-2-methyl-3-Pyridinecarboxamide', 'N-(6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl)-2-methylpyridine-3-carboxamide', 'N-{6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl}-2-methylpyridine-3-carboxamide', 'GTPL5694', 'SCHEMBL1420073', 'DTXSID50432993', 'ZNOLRTPMNMPLHY-UHFFFAOYSA-N', 'BCP08130', 'EX-A2435', 'BDBM50309910', 'AKOS022184298', 'CS-1291', 'NCGC00263021-01', 'NCGC00263021-02', 'NCGC00263021-04', 'NCGC00263021-06', 'AC-36071', 'AS-78161', 'HY-15473', 'FT-0763205', 'F84918', 'Q27087257', 'N-(6-chloro-7-methoxy-9H-beta-carbolin-8-yl)-2-methyl-nicotinamide', 'N-[6-chloro-7-methoxy-9h-beta-carbolin-8-yl]-2-methylnicotinamide', '917108-83-9', 'DA-21190', 'MLN120B', 'MLN120B', '783348-36-7']	366.088353	2.52454	both	mcebio	pluskal_mce_1D1_J11_id
CVNXUNVHFJANHX-HXUWFJFHSA-N	CVNXUNVHFJANHX	CCC(Oc1c(F)cc(F)c(Oc2cc(C)cc(-c3cccc(CN)c3)c2)n1)C(=O)O	CC[C@@H](Oc1c(F)cc(F)c(Oc2cc(C)cc(-c3cccc(CN)c3)c2)n1)C(=O)O	2271122-53-1	"['2271122-53-1', 'ZK824859', ""(R)-2-((6-((3'-(Aminomethyl)-5-methyl-[1,1'-biphenyl]-3-yl)oxy)-3,5-difluoropyridin-2-yl)oxy)butanoic acid"", 'CHEMBL4285028', '2254001-81-3', '(2R)-2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoropyridin-2-yl]oxybutanoic acid', 'SCHEMBL5581477', 'C23H22F2N2O4', 'BCP30356', 'EX-A2865', 'BDBM50467212', 'AKOS037649130', 'EX-A2865-1', 'BS-16676', 'HY-114330', 'ZK-824859', 'CS-0082949', 'D80805', 'ZK-824859; ZK 824859 pound>>2271122-53-1', ""(R)-2-((6-((3'-(Aminomethyl)-5-methyl-[1,1'-biphenyl]-3-yl)oxy)-3,5-difluoropyridin-2-yl)oxy)butanoic acid 2271122-53-1"", ""(R)-2-((6-((3'-(Aminomethyl)-5-methyl-[1,1'-biphenyl]-3-yl)oxy)-3,5-difluoropyridin-2-yl)oxy)butanoicacid"", 'MFCD32011808', 'ZK824859 hydrochloride', 'HY-114330A', 'MS-28565', 'CS-0085653', 'Z4561943571', 'ZK824859 hydrochloride (2271122-53-1 free base)', '2271122-53-1', 'ZK824859 hydrochloride', None]"	428.154764	2.95155	both	mcebio	pluskal_mce_1D1_J11_id
RAOULLCLLOGTDA-UHFFFAOYSA-N	RAOULLCLLOGTDA	Cc1ccc(-c2csc3c2c(SCCC(=O)O)ncn3)cc1	Cc1ccc(-c2csc3c2c(SCCC(=O)O)ncn3)cc1	TTP 22	['TTP 22', '329907-28-0', 'TTP22', '3-((5-(p-Tolyl)thieno[2,3-d]pyrimidin-4-yl)thio)propanoic acid', '3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid', '3-{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}propanoic acid', '3-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio]propanoic acid', '3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio]-propanoic acid', 'TTP-22', 'IFLab1_004202', '7EY', 'CHEMBL1689369', 'SCHEMBL18005845', 'DTXSID50364205', 'EX-A117', 'HMS1423O22', 'BCP06493', 'MFCD02654497', 's6536', 'AKOS001056531', 'AC-35217', 'AS-55877', 'HY-15479', 'FT-0720844', 'EN300-1212499', 'A857434', 'SR-01000009670', 'J-018960', 'SR-01000009670-1', 'Z56795915', '3-(5-p-tolylthieno[2,3-d]pyrimidin-4-ylthio)propanoic acid', 'DA-42786', 'A14101', 'TTP 22', 'TTP 22', '329907-28-0']	330.04967	3.262360000000001	both	mcebio	pluskal_mce_1D1_J12_id
QLHULAHOXSSASE-UHFFFAOYSA-N	QLHULAHOXSSASE	CCC(C)OC(=O)N1CCCCC1CCO	CCC(C)OC(=O)N1CCCCC1CCO	Icaridin	['Icaridin', 'Picaridin', '119515-38-7', 'Bayrepel', 'sec-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate', 'Pikaridin', 'Propidine', 'Icaridina', 'Icaridine', 'Cutter Advanced', 'Icaridin [INN]', 'Icaridinum', 'Saltidin', 'Lcaridin', '1-(1-Methylpropoxycarbonyl)-2-(2-hydroxyethyl)piperidine', 'HSDB 7374', 'Icaridine [INN-French]', 'Icaridinum [INN-Latin]', 'Icaridina [INN-Spanish]', '1-Piperidinecarboxylic acid, 2-(2-hydroxyethyl)-, 1-methylpropyl ester', 'UNII-N51GQX0837', 'CCRIS 8576', 'DTXSID0034227', '2-(2-Hydroxyethyl)-1-piperidinecarboxylic acid 1-methylpropyl ester', 'N51GQX0837', '1-Methylpropyl 2-(2-hydroxyethyl)-1-piperidinecarboxylate', '1-Methylpropyl 2-(2-hydroxyethyl)piperidine-1-carboxylate', 'hydroxyethyl isobutyl piperidine carboxylate', 'DTXCID8014227', 'EC 423-210-8', 'MFCD01756488', 'butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate', 'Icaridine (INN-French)', 'Icaridinum (INN-Latin)', 'Icaridina (INN-Spanish)', 'ICARIDIN (MART.)', 'ICARIDIN [MART.]', 'Kbr 3023', '(RS)-SEC-BUTYL (RS)-2-(2-HYDROXYETHYL)PIPERIDINE-1-CARBOXYLATE', 'Icaridin-d3', 'LcaridinLcaridin', 'Icaridin (Picaridin)', 'ICARIDIN [HSDB]', 'PICARIDIN [MI]', 'ICARIDIN [WHO-DD]', 'SCHEMBL135432', 'SG Plus Repellent Aroma Mist', '119515-38-7 unlabeled', 'CHEMBL2104314', 'CHEBI:143733', 'QLHULAHOXSSASE-UHFFFAOYSA-N', 'BCP21313', 'Tox21_301141', '2-(2-Hydroxyethyl)-1-piperidinecarboxylic Acid 1-Methyl-d3-propyl Ester', 'AKOS005145519', 'AC-6795', 'DB14074', 'DS-3268', 'NCGC00163920-01', 'NCGC00163920-02', 'NCGC00163920-03', 'NCGC00255039-01', 'Picaridin 100 microg/mL in Acetonitrile', 'SY111276', 'HY-116144', 'CAS-119515-38-7', 'CS-0064147', 'FT-0602759', 'NS00008107', 'D70300', 'A854464', 'Picaridin; KBR 3023; KBR-3023; KBR3023', 'Q418792', '1-(1-Methylpropoxycarbonyl)2-(2-hydroxyethyl)piperidine', 'HYDROXYETHYL ISOBUTYL PIPERIDINE CARBOXYLATE [INCI]', '1-Piperidinecarboxylic acid, 2-(2-hydroxyethyl)-2-methylpropyl ester', 'sec-Butyl 2-(2-hydroxyethyl)piperidine-1- carboxylate/icaridine (icaridine)', 'sec-Butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate/icaridine (icaridine)', 'Picaridin-d3', 'Icaridin', 'Picaridin', '119515-38-7']	229.167794	2.1584000000000008	positive	mcebio	pluskal_mce_1D1_J12_id
AAHPIJMQJAZYTM-UHFFFAOYSA-N	AAHPIJMQJAZYTM	O=C(O)c1c(Cl)c2c(cc(Cl)cc2)s1	O=C(O)c1c(Cl)c2c(cc(Cl)cc2)s1	34576-94-8	['34576-94-8', '3,6-dichloro-1-benzothiophene-2-carboxylic acid', '3,6-dichlorobenzo[b]thiophene-2-carboxylic acid', '3,6-Dichloro-benzo[b]thiophene-2-carboxylic acid', 'BT2', 'CHEMBL1448105', 'MFCD00781745', '3,6-DICHLOROBENZO(B)THIOPHENE-2-CARBOXYLIC ACID', '3,6-dichloro-1-benzothiophene-2-carboxylate', 'IFLab1_003595', '0F1', 'MLS000777260', 'BT-2', 'SCHEMBL6886010', 'AAHPIJMQJAZYTM-UHFFFAOYSA-N', 'HMS1422D09', 'AMY38478', 'BDBM50424782', 'AKOS000113955', 'D6H647726W', 'IDI1_009702', 'BS-13937', 'SMR000413655', 'SY131910', 'HY-114855', 'CS-0064484', 'EN300-00845', '3,6-dichlorobenzo[b]thiophene-2-carboxylicacid', 'D78291', 'AF-399/25051010', 'SR-01000412428', '3,6-DICHLOROBENZOTHIOPHENE-2-CARBOXYLIC ACID', 'J-019658', 'SR-01000412428-1', 'Q27451050', 'Z56896343', 'F0818-0022', 'BENZO(B)THIOPHENE-2-CARBOXYLIC ACID, 3,6-DICHLORO-', 'ALBB-000952', 'BBL015713', 'STK396196', '34576-94-8', 'BT2', '34576-94-8']	245.930906	3.4231700000000007	missing	mcebio	pluskal_mce_1D1_J12_id
CZXFCCXLFQCYBK-UHFFFAOYSA-N	CZXFCCXLFQCYBK	NNC(=O)CSc1ccccc1[N+](=O)[O-]	NNC(=O)CSc1ccccc1[N+](=O)[O-]	4871-40-3	['4871-40-3', '2-[(2-nitrophenyl)thio]ethanohydrazide', 'MAC13772', '2-(2-nitrophenyl)sulfanylacetohydrazide', '2-((2-Nitrophenyl)thio)acetohydrazide', '2-[(2-nitrophenyl)sulfanyl]acetohydrazide', '2-(2-Nitrophenylthio)acetohydrazide', '2-[(2-Nitrophenyl)thio]acetic Acid Hydrazide', '2-((2-Nitrophenyl)thio)ethanohydrazide', 'Maybridge1_003460', 'CHEMBL3727969', 'SCHEMBL11863767', 'HMS551F06', 'DTXSID80384537', 'CCG-55751', 'MFCD00277062', 'AKOS002665606', 'AKOS040733660', 'AS-82027', 'HY-116872', 'CS-0066719', 'EN300-256446', 'SR-01000644760-1', 'F2158-2214', 'MAC-13772', 'STL490572', '4871-40-3', 'MAC13772', '4871-40-3']	227.036462	0.1881799999999998	positive	mcebio	pluskal_mce_1D1_J12_id
WSHXPHFIHYXZKC-UHFFFAOYSA-N	WSHXPHFIHYXZKC	O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1	O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1	AER-271	['AER-271', '634913-39-6', '2-((3,5-bis(trifluoromethyl)phenyl)carbamoyl)-4-chlorophenyl dihydrogen phosphate', '2-{[3,5-bis(trifluoromethyl) phenyl]carbamoyl}-4-chlorophenyl dihydrogen phosphate', '[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] dihydrogen phosphate', '2-((3,5-Bis(trifluoromethyl) phenyl)carbamoyl)-4-chlorophenyl dihydrogen phosphate', 'SCHEMBL6102085', 'CHEMBL4595305', 'WSHXPHFIHYXZKC-UHFFFAOYSA-N', 'EX-A3064', 'AKOS040759295', 'AC-35619', 'HY-115460', 'CS-0087000', 'F81790', 'AER-271', 'AER-271', '634913-39-6']	462.981106	4.094250000000002	both	mcebio	pluskal_mce_1D1_J12_id
TWKWEBMGDALHPN-UHFFFAOYSA-N	TWKWEBMGDALHPN	CCc1cc2c(cc1-c1cc(S(=O)(=O)F)ccc1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	CCc1cc2c(cc1-c1cc(S(=O)(=O)F)ccc1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	SRPKIN-1	['SRPKIN-1', '2089226-94-6', 'JH-XI-05-01', 'CHEMBL4468747', '3-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)benzenesulfonyl fluoride', '3-(3-Cyano-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazol-8-yl)benzenesulfonyl fluoride', 'SCHEMBL20494730', 'BDBM50512854', 'AKOS040742646', 'MS-28744', 'HY-116856', 'CS-0066697', 'SRPKIN-1', 'SRPKIN-1', '2089226-94-6']	472.125692	4.552770000000004	both	mcebio	pluskal_mce_1D1_J12_id
NJDRXTDGYFKORP-LLVKDONJSA-N	NJDRXTDGYFKORP	CC1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2	C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2	Garenoxacin	['Garenoxacin', '194804-75-6', 'Ganefloxacin', 'T-3811', 'Garenfloxacin', '(R)-1-Cyclopropyl-8-(difluoromethoxy)-7-(1-methylisoindolin-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'T 3811', 'BMS284756', '1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid', 'BMS-284756', 'V72H9867WB', '1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '194804-75-6 pound not223652-90-2', 'NCGC00181770-01', 'Garenoxacin [INN:BAN]', 'BMS 284756 (*Mesylate salt*)', 'garenoxacine', 'garenoxacino', 'garenoxacinum', 'UNII-V72H9867WB', 'T-3811MEa', 'BMS-284756 (*Mesylate salt*)', 'GARENOXACIN [MI]', 'GARENOXACIN [INN]', 'GARENOXACIN [MART.]', 'GARENOXACIN [WHO-DD]', 'CHEMBL215303', 'SCHEMBL2103727', 'GTPL12402', 'AMY8881', 'DTXSID30173135', 'CHEBI:131716', 'BCPP000224', 'BCP01415', 'EX-A3040', 'BDBM50481219', 's5908', 'AKOS015920281', 'BCP9000709', 'CS-4989', 'DB06160', '1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methylisoindolin-5-yl]-4-oxo-quinoline-3-carboxylic acid', '1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid', 'HY-17460', 'NS00069130', 'J-012614', 'J-521409', 'Q3758306', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2, 3-dihydro-1H-5-isoindolyl)-4-oxo-1, 4-dihydro-3-quinolinecarboxylic acid', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinoline-carboxylic acid', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', 'A16856', '223652-90-2', 'Garenoxacin (Mesylate hydrate)', 'Garenoxacin mesylate hydrate', 'Garenoxacin mesylate', 'Garenoxacin mesilate', 'Geninax', 'Garenoxacin mesylate [USAN]', 'BMS-284756-01', 'T-3811ME', 'OXI6EF55FR', 'Garenoxacin mesilate hydrate', 'Garenoxacin mesilate monohydrate', 'DTXSID4048644', 'Garenoxacin mesylate monohydrate', '(R)-1-cyclopropyl-8-(difluoromethoxy)-7-(1-methylisoindolin-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfonic acid (1:1) hydrate', 'Garenoxacin mesylate (USAN)', '1-Cyclopropyl-8-(difluoromethoxy)-7-((1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid monomethanesulfonate monohydrate', 'DTXCID1028570', 'Garenoxacin methanesulfonate', 'Garenoxacin mesilate hydrate (JAN)', 'Garenoxacin mesylate anhydrous', '3-Quinolinecarboxylic acid, 1-cyclopropyl-8-(difluoromethoxy)-7-((1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl)-1,4-dihydro-4-oxo-, monomethanesulfonate, monohydrate', 'GARENOXACIN MESILATE HYDRATE [JAN]', 'CAS-223652-90-2', 'UNII-OXI6EF55FR', 'Inforce', '1-cyclopropyl-8-(difluoromethoxy)-7-[(1r)-1-methyl-2,3-dihydro-1h-isoindol-5-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid monomethanesulfonate monohydrate', 'Garenoxacinmesylatehydrate', 'SCHEMBL2898521', 'CHEMBL3183451', 'BCP08676', 'Tox21_112995', 'HY-17460A', 'MFCD12031996', 'Tox21_112995_1', 'CS-4990', 'NCGC00181770-02', '1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid methanesulfonate hydrate', 'BS-42402', 'GARENOXACIN METHANESULFONATE MONOHYDRATE', 'A25164', 'D02540', 'O10157', 'GARENOXACIN MESILATE MONOHYDRATE [MART.]', 'GARENOXACIN MESILATE MONOHYDRATE [WHO-DD]', 'Garenoxacin mesylate monohydrate, >=98% (HPLC)', 'GARENOXACIN METHANESULFONATE MONOHYDRATE [MI]', 'Q27285909', '(R)-1-cyclopropyl-8-(difluoromethoxy)-7-(1-methylisoindolin-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfoni', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinoline-carboxylic acid methanesulfonate monohydrate', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid methanesulfonate monohydrate', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-5-ISOINDOLYL)-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID MESILATE MONOHYDRATE', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-5-ISOINDOLYL)-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID MESYLATE MONOHYDRATE', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-ISOINDOL-5-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID METHANESULFONATE HYDRATE', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-ISOINDOL-5-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID METHANESULPHONATE HYDRATE', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-ISOINDOL-5-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID MONOMETHANESULPHONATE MONOHYDRATE', '1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate', '3-QUINOLINECARBOXYLIC ACID, 1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-2,3-DIHYDRO-1-METHYL-1H-ISOINDOL-5-YL)-1,4-DIHYDRO-4-OXO-, METHANESULFONATE, HYDRATE (1:1:1)', '3-QUINOLINECARBOXYLIC ACID, 1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-2,3-DIHYDRO-1-METHYL-1H-ISOINDOL-5-YL)-1,4-DIHYDRO-4-OXO-, METHANESULPHONATE, HYDRATE (1:1:1)', '3-Quinolinecarboxylic acid,1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-, monomethanesulfonate, monohydrate', 'BMS284756 (Mesylate hydrate)', 'Garenoxacin', 'Garenoxacin (Mesylate hydrate)', '223652-90-2']	426.139114	3.9321100000000015	positive	mcebio	pluskal_mce_1D1_J12_id
XJDKPLZUXCIMIS-HMMYKYKNSA-N	XJDKPLZUXCIMIS	O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc12	O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2ccccc12	1245792-51-1	['1245792-51-1', '(E)-2-Benzylidene-3-(cyclohexylamino)-2,3-dihydro-1H-inden-1-one', 'BCI', 'CHEMBL1241589', '(2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one', 'BCI inhibitor', 'NSC 150117', '(E)-BCI(E)-BCI', 'SCHEMBL3698118', 'CHEBI:94321', 'CHEBI:143126', 'EX-A4288', 'BDBM50326052', 's2837', 'AKOS040732556', 'BS-45661', '2-benzylidene-3-(cyclohexylamino)indan-1-one', 'E73445', '(2E)-2-benzylidene-3-(cyclohexylamino)indan-1-one', '2-[(E)-Benzylidene]-3-(cyclohexylamino)-2,3-dihydro-1H-indene-1-one', '(E)-BCI', '1245792-51-1', 'BCI', '1245792-51-1']	317.177964	4.765770000000004	positive	mcebio	pluskal_mce_1D1_J12_id
UVKXTQRJKHBAMT-UHFFFAOYSA-N	UVKXTQRJKHBAMT	O=C1NCc2c1cc1ccc3c(OCO3)c1c2-c1cc2c(cc1)OCO2	O=C1NCc2c1cc1ccc3c(OCO3)c1c2-c1cc2c(cc1)OCO2	Helioxanthin derivative 5-4-2	['Helioxanthin derivative 5-4-2', '203935-39-1', 'Helioxanthin 5-4-2', '10-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one', 'CHEMBL367646', 'SCHEMBL2952410', 'AKOS030526707', 'CS-3197', 'HY-16679', 'MS-25340', 'F85044', '7H-1,3-Benzodioxolo[4,5-f]isoindol-7-one, 10-(1,3-benzodioxol-5-yl)-8,9-dihydro-', '4-(1,3-Benzodioxole-5-yl)-2,3-dihydro-5,6-(methylenedioxy)-1H-benzo[f]isoindole-1-one', 'Helioxanthin derivative 5-4-2', 'Helioxanthin derivative 5-4-2', '203935-39-1']	347.079373	0.4400999999999997	positive	mcebio	pluskal_mce_1D1_J12_id
IFXGAMVQLDJRBQ-UHFFFAOYSA-N	IFXGAMVQLDJRBQ	O=C(N1CCCC1)n1ccnn1	O=C(N1CCCC1)n1ccnn1	AA26-9	['AA26-9', '1312782-34-5', 'Pyrrolidin-1-yl(1H-1,2,3-triazol-1-yl)methanone', 'pyrrolidin-1-yl(triazol-1-yl)methanone', 'SCHEMBL24937177', 'AA269', 'BCP20643', 'EX-A4228', 'MFCD28386498', 'AKOS032953610', 'CS-6521', 'BS-15175', 'HY-18522', 'C72249', '1-(Pyrrolidine-1-carbonyl)-1H-1,2,3-triazole', '1-Pyrrolidinyl(1H-1,2,3-triazol-1-yl)methanone', 'A906359', 'SR-02000000406', 'Methanone,1-pyrrolidinyl-1H-1,2,3-triazol-1-yl-', 'SR-02000000406-1', 'AA26-9', 'AA26-9', '1312782-34-5']	166.085461	0.3420000000000001	missing	mcebio	pluskal_mce_1D1_J12_id
IBYCYJFUEJQSMK-UHFFFAOYSA-N	IBYCYJFUEJQSMK	CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1	CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1	Etifoxine hydrochloride	['Etifoxine hydrochloride', '56776-32-0', 'Etifoxine HCl', 'Etifoxine (hydrochloride)', 'Stresam', 'NBL8010WH5', 'HOE 36-801 (hydrochloride)', 'Etifoxin', '6-Chloro-2-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine hydrochloride', '6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine monohydrochloride', '6-chloro-N-ethyl-4-methyl-4-phenyl-3,1-benzoxazin-2-amine;hydrochloride', 'HOE36801', 'UNII-NBL8010WH5', 'EINECS 260-380-0', 'Stresam (TN)', 'HOE-36801 hydrochloride', 'MLS006010668', 'SCHEMBL547700', 'DTXSID50972228', 'Hoe-36-801', 'BCP20603', 'ETIFOXINE HYDROCHLORIDE [MI]', '6-chloro-N-ethyl-4-methyl-4-phenyl-3,1-benzoxazin-2-amine hydrochloride', 'AKOS024457433', 'CS-1103', 'ETIFOXINE HYDROCHLORIDE [MART.]', 'ETIFOXINE HYDROCHLORIDE [WHO-DD]', 'BS-17088', 'Etifoxine hydrochloride, >=98% (HPLC)', 'HY-16579', 'SMR002529561', 'FT-0668419', 'NS00087794', 'D07930', 'F84887', 'HOE 36-801 hydrochlorideHOE 36-801 hydrochloride', 'Q27284779', '6-chloro-n-ethyl-4-methyl-4-phenyl-4h-3,1-benzoxazin-2-amine hcl', '4H-3,1-Benzoxazin-2-amine, 6-chloro-N-ethyl-4-methyl-4-phenyl-, monohydrochloride', '6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride', '6-chloro-N-ethyl-4-methyl-4-phenyl-4H-benzo[d][1,3]oxazin-2-amine hydrochloride', '6-Chloro-N-ethyl-4-methyl-4-phenyl-1,4-dihydro-2H-3,1-benzoxazin-2-imine--hydrogen chloride (1/1)', 'Etifoxine hydrochloride', 'Etifoxine (hydrochloride)', '56776-32-0']	300.102941	3.931470000000002	both	mcebio	pluskal_mce_1D1_J13_id
WNSNPYIHDMIFOO-UHFFFAOYSA-N	WNSNPYIHDMIFOO	Cc1c(OCc2cc(C(=O)N3CCC(c4ccncc4)CC3)no2)c(C)ccc1	Cc1c(OCc2cc(C(=O)N3CCC(c4ccncc4)CC3)no2)c(C)ccc1	Dafadine-A	['Dafadine-A', '1065506-69-5', 'dafadine A', 'CHEBI:88327', '[5-[(2,6-dimethylphenoxy) methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone', '[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone', '4-(1-{5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)pyridine', 'MLS001090772', 'CHEMBL1585869', 'HMS2928H15', 'EX-A4970', 'AKOS000365820', 'CS-3184', 'NCGC00402231-02', 'AC-36585', 'AS-16383', 'HY-16670', 'SMR000654704', 'F85040', 'A919441', 'Q27160185', '(5-((2,6-dimethylphenoxy)methyl)isoxazol-3-yl)(4-(pyridin-4-yl)piperidin-1-yl)methanone', '4-[1-({ 5-[(2,6-Dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]pyridine', '{5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl}[4-(pyridin-4-yl)piperidin-1-yl]methanone', 'Dafadine-A', 'Dafadine-A', '1065506-69-5']	391.189592	3.549280000000002	positive	mcebio	pluskal_mce_1D1_J13_id
FWCVZAQENIZVMY-UHFFFAOYSA-N	FWCVZAQENIZVMY	CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1	CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1	Voxelotor	['Voxelotor', '1446321-46-5', 'Oxbryta', 'GBT440', 'GBT 440', 'GBT-440', 'GTX-011', '2-hydroxy-6-((2-(1-isopropyl-1H-pyrazol-5-yl)pyridin-3-yl)methoxy)benzaldehyde', 'Hemoglobin Modulators-1', 'Voxelotor [USAN]', '3ZO554A4Q8', 'GBT-440(Voxelotor)', 'UNII-3ZO554A4Q8', 'CHEMBL4101807', 'C19H19N3O3', 'Voxelotor (USAN)', '2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]benzaldehyde', '2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde', '2-hydroxy-6-((2-(1-isopropyl-1H-pyrazol-5-yl)-3-pyridinyl)methoxy)benzaldehyde', 'Benzaldehyde, 2-hydroxy-6-((2-(1-(1-methylethyl)-1H-pyrazol-5-yl)-3-pyridinyl)methoxy)-', '2-HYDROXY-6-((2-(1-ISOPROPYL-1H-PYRAZOL-5-YL)PYRIDIN-3-YL)METHOXY) BENZALDEHYDE', 'compound 36 (PMID: 28337324)', 'compound 36 [PMID: 28337324]', 'Voxelotorum', '2-hydroxy-6-((2-(1-(propan-2-yl)-1H-pyrazol-5-yl)pyridin-3-yl)methoxy)benzaldehyde', 'Oxbryta (TN)', 'VOXELOTOR [INN]', 'VOXELOTOR [MI]', 'VOXELOTOR [WHO-DD]', 'GTX011', 'VOXELOTOR [ORANGE BOOK]', 'SCHEMBL15065529', 'GTPL10559', 'GTX 011', 'Voxelotor(GBT440, GTx011)', 'FWCVZAQENIZVMY-UHFFFAOYSA-N', 'DTXSID801027954', 'BCP20182', 'EX-A2980', 'BDBM50235297', 'AKOS030526545', 'CCG-267884', 'CS-5317', 'DB14975', 'SB19656', 'AC-36867', 'AS-57911', 'HY-18681', 'FT-0702904', 'S8540', 'D11330', 'EN300-21636492', 'GBT-440;GBT440;Voxelotor;GTx-011;GTx011;GTx 011', '2-HYDROXY-6-{[2-(2-ISOPROPYLPYRAZOL-3-YL)PYRIDIN-3-YL]METHOXY}BENZALDEHYDE', 'DA-44587', 'Voxelotor', 'Voxelotor', '1446321-46-5']	337.142641	2.2088400000000004	positive	mcebio	pluskal_mce_1D1_J13_id
BBVORAZSFSZSKG-UHFFFAOYSA-N	BBVORAZSFSZSKG	Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1	Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1	INH154	['INH154', '1587705-63-2', 'CID 91669222', 'N-[4-(2,6-dimethyl-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide', 'CHEMBL4763951', 'SCHEMBL16632545', 'INH 154;INH-154', 'BCP32924', 'EX-A3568', 'NSC824795', 'AKOS040733451', 'NSC-824795', 'MS-26572', 'HY-117154', 'CS-0064015', 'INH154', 'INH154', '1587705-63-2']	392.167082	3.759170000000003	both	mcebio	pluskal_mce_1D1_J13_id
NETXMUIMUZJUTB-UHFFFAOYSA-N	NETXMUIMUZJUTB	COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2	COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2	1044870-39-4	['1044870-39-4', 'Apabetalone', 'RVX-208', '2-(4-(2-Hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxyquinazolin-4(3H)-one', 'RVX-000222', 'RVX 208', 'RVX000222', 'Apabetalone [INN]', '2-[4-(2-Hydroxyethoxy)-3,5-Dimethylphenyl]-5,7-Dimethoxyquinazolin-4(3h)-One', 'RVX 000222', '8R4A7GDZ1D', 'C20H22N2O5', '2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-1H-quinazolin-4-one', '2-[4-(2-Hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one', 'Apabetalone [USAN:INN]', 'UNII-8R4A7GDZ1D', 'RVX208', '1K0', 'QC-216', '4j1p', '4j3i', '4mr4', '4mr6', 'Apabetalone (USAN/INN)', 'APABETALONE [USAN]', 'APABETALONE [WHO-DD]', 'SCHEMBL145019', 'GTPL7034', 'SCHEMBL17002023', 'DTXSID90146502', 'HMS3653C10', 'HMS3744M09', 'HMS3886D13', 'BCP07787', 'EX-A1110', 'MFCD18633270', 'NSC771600', 's7295', 'AKOS016008772', 'AKOS026750505', 'CCG-268298', 'CS-3239', 'DB12000', 'NSC-771600', 'SB17171', '2-(4-(2-hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxy-4(1H)-quinazolinone', 'NCGC00356073-09', 'NCGC00356073-11', 'AC-28201', 'AS-35133', 'BP-23380', 'HY-16652', 'RVX-208(RVX-000222)', 'SW219327-1', 'D11131', 'EN300-7408723', 'J-001182', 'Q21099554', '2-[4-(2-hydroxy-ethoxy)-3,5-dimethyl-phenyl]-5,7-dimethoxy-3H-quinazolin-4-one', '2-[4-(2-hydroxyethoxy)-3,5-dimethyl-phenyl]-5,7-dimethoxy-3H-quinazolin-4-one', '2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-1,4-dihydroquinazolin-4-one', '2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3,4-dihydroquinazolin-4-one', 'RVX-208; RVX000222', '1044870-39-4', 'Apabetalone', '1044870-39-4']	370.152872	1.1900399999999998	positive	mcebio	pluskal_mce_1D1_J13_id
MIFGOLAMNLSLGH-QOKNQOGYSA-N	MIFGOLAMNLSLGH	COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)CF	COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF	187389-52-2	['187389-52-2', 'Z-VAD(OMe)-FMK', 'Z-Val-Ala-Asp(OMe)-FMK', 'pan-caspase inhibitor', 'C22H30FN3O7', 'ZVAD-FMK', '5-Bromo-2 -deoxyuridine', 'Z-VAD (OMe)-FMK', 'Z-Val-Ala-Asp(OMe)-fluoromethyl ketone', 'Z-Val-Ala-Asp(OMe)-CH2F', 'methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate', 'Benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethylketone', 'z-Val-Ala-Asp(OMe)-fluoromethylketone', 'methyl (5S,8S,11S)-11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate', 'Z-Val-Ala-Asp(OCH3)-fluoromethylketone', 'L-alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-', 'benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethylketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(O-Me) fluoromethyl ketone', 'MFCD02684037', 'Bio2_000471', 'Z-VAD-(OMe)-FMK', 'Probes1_000501', 'CBiol_001923', 'BSPBio_001262', 'KBioGR_000602', 'KBioSS_000602', 'Caspase-1 Inhibitor Z-Val-Ala-DL-Asp-fluoromethylketone', 'CHEMBL1213366', 'SCHEMBL15012737', 'Z-Val-Ala-Asp(OCH3)-CH2F', 'KBio2_000602', 'KBio2_003170', 'KBio2_005738', 'KBio3_001063', 'KBio3_001064', 'DTXSID40420586', 'CHEBI:137045', 'Bio1_000209', 'Bio1_000698', 'Bio1_001187', 'Bio2_000951', 'HMS1362P03', 'HMS1792P03', 'HMS1990P03', 'HMS3403P03', 'EX-A2192', 'HB1285', 'HB1319', 'Z-L-Val-L-Ala-L-Asp(OMe)-CH2F', 'AKOS024456966', 'z-Val-Ala-Asp(OMe) fluoromethylketone', 'CCG-207882', 'CS-3153', 'IDI1_002226', 'z-Val-Ala-Asp(OMe)-fluoromethyl-ketone', 'Cbz-Val-Ala-Asp(OMe)-fluoromethylketone', 'NCGC00163487-01', 'NCGC00163487-02', 'AS-74918', 'Cbz-Val-Ala-Asp(OMe)-fluoromethyl ketone', 'HY-16658', 'methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-phenylmethoxycarbonylamino-butanoyl]amino]propanoyl]amino]-4-oxo-pentanoate', 'Z-Val-Ala-Asp(OCH3)-fluoromethyl ketone', 'z-Val-Ala-Asp(O-methyl)-fluoromethylketone', 'S7023', 'SW219162-1', 'Caspase Inhibitor I - CAS 187389-52-2', 'Z-VAD(OMe)-FMK;  Z-Val-Ala-Asp(OMe)-FMK', 'A857181', 'J-012061', 'benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethyl ketone', 'benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethylketone', 'benzyloxycarbonyl-Val-Ala-Asp(O-Me) fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethylketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethyl ketone', 'benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethylketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl) fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethylketone', '(5S,8S,11S)-Methyl 11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate', 'L-Alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]- (9CI)', 'METHYL (3S)-3-[(2S)-2-[(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-3-METHYLBUTANAMIDO]PROPANAMIDO]-5-FLUORO-4-OXOPENTANOATE', 'methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate', 'N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]-L-alaninamide', 'zVAD', '187389-52-2', 'Z-VAD(OMe)-FMK', '187389-52-2']	467.206779	0.9738900000000016	both	mcebio	pluskal_mce_1D1_J13_id
QIKLOVZAPGSYNO-UHFFFAOYSA-N	QIKLOVZAPGSYNO	Oc1ccccc1C(=S)N1CCCC1	Oc1ccccc1C(=S)N1CCCC1	K-Ras-IN-1	['K-Ras-IN-1', '84783-01-7', '(2-Hydroxyphenyl)(Pyrrolidin-1-Yl)methanethione', 'MDK-3017', '(2-Hydroxy-phenyl)-pyrrolidin-1-yl-methanethione', 'VC-3017', 'CBMicro_013683', 'K-Ras-IN-1?', 'MLS000974614', 'CHEMBL1606182', 'SCHEMBL20177314', 'QIKLOVZAPGSYNO-UHFFFAOYSA-N', 'HMS2836K18', 'BCP19051', 'EX-A1125', 'SMSF0013305', 'MFCD02193415', '2-(1-pyrrolidinylcarbonothioyl)phenol', 'AKOS000352968', '2-(1-Pyrrolidinylcarbothioyl)phenol #', 'CB05192', 'CS-4934', 'BS-52209', 'HY-18674', 'SMR000496877', 'BIM-0013518.P001', '2-(PYRROLIDINE-1-CARBOTHIOYL)PHENOL', '1-[(2-Hydroxyphenyl)thioxomethyl]pyrrolidine', '(2-hydroxyphenyl)-pyrrolidin-1-ylmethanethione', 'F17376', 'SR-01000226828', 'SR-01000226828-1', 'Q27451334', '0QW', '1-(2-Hydroxythiobenzoyl)pyrrolidine', 'STL436470', 'K-Ras-IN-1', 'K-Ras-IN-1', '84783-01-7']	207.071785	1.64638	positive	mcebio	pluskal_mce_1D1_J13_id
BTIHMVBBUGXLCJ-OAHLLOKOSA-N	BTIHMVBBUGXLCJ	CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1	CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1	roscovitine	['roscovitine', 'Seliciclib', '186692-46-6', 'R-Roscovitine', '(R)-roscovitine', 'CYC202', 'CYC-202', 'CYC 202', 'Seliciclib [INN]', '(R)-2-((6-(Benzylamino)-9-isopropyl-9H-purin-2-yl)amino)butan-1-ol', '2-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine', 'Seliciclib (Roscovitine)', 'NSC-701554', 'AL-39256', 'ROSCOVITINE(Seliciclib)', 'Roscovitin', 'CHEMBL14762', '0ES1C2KQ94', 'CHEBI:45307', '(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol', '(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol', 'MFCD02266401', 'NSC701554', '(2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]butan-1-ol', '(2R)-2-((6-benzylamino-9-(propan-2-yl)-9h-purin-2-yl)amino)butan-1-ol', 'RRC', 'Rosco', 'Roscovitine (Seliciclib,CYC202)', '(2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol', '(2R)-2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol', 'NSC 701554', 'UNII-0ES1C2KQ94', '2-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine', 'BMK1-E12', '1unl', '3ddq', '(2R)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol', '1-Butanol, 2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-, (2R)-', '1-Butanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (2R)-', '2a4l', 'SELICICLIB [MI]', 'BiomolKI_000048', '1-Butanol, (2R)-', 'BiomolKI2_000054', 'M02443', 'SELICICLIB [WHO-DD]', 'CBiol_002016', 'Lopac0_001102', 'SCHEMBL94728', 'BSPBio_001078', 'KBioGR_000418', 'KBioSS_000418', 'MLS006011028', 'BDBM7533', 'cid_160355', 'GTPL6035', 'Roscovitine, >=98% (TLC)', 'BCBcMAP01_000013', 'KBio2_000418', 'KBio2_002986', 'KBio2_005554', 'KBio3_000795', 'KBio3_000796', 'DTXSID20171928', 'EX-A052', 'BTIHMVBBUGXLCJ-OAHLLOKOSA-N', 'BCPP000087', 'Bio1_000302', 'Bio1_000791', 'Bio1_001280', 'Bio2_000379', 'Bio2_000859', 'CC205', 'HMS1362F19', 'HMS1792F19', 'HMS1990F19', 'HMS3229N13', 'HMS3403F19', 'AMY10845', 'BCP01760', 'Roscovitine (Seliciclib, CYC202)', 'HSCI1_000092', 'NSC800881', 's1153', '6-(Benzylamino)-2(R)-[[1-(hydroxymethyl)propyl]amino]-9-isopropylpurine', 'AKOS005146319', 'AC-2416', 'CCG-100652', 'DB06195', 'NSC-800881', '2-(R)-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol', 'IDI1_002134', 'Roscovitine - CAS 186692-46-6', 'SMP1_000266', '2,6,9-Trisubstituted purine deriv. 28', 'NCGC00094374-01', 'NCGC00094374-02', 'NCGC00094374-03', 'NCGC00094374-04', 'NCGC00094374-05', 'NCGC00094374-13', 'NCGC00094374-15', 'AS-56277', 'HY-30237', 'NCI60_036420', 'SMR004702823', 'NS00068708', 'SW220195-1', 'K00020', 'A813074', 'EN300-26484982', 'J-011999', 'J-524224', 'Q3494619', 'BRD-K07691486-001-03-1', 'BRD-K07691486-001-05-6', 'Z1741982636', '(2R)-2-[[6-(benzylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol', '(2R)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-2-purinyl]amino]-1-butanol', '(2R)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol', '(R)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol', '1-Butanol, 2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-, (R)-', '2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]- 9H-purin-2-yl]amino]-(R)-1-butanol', 'Roscovitine; CYC202; R-roscovitine', 'roscovitine', 'Seliciclib', '186692-46-6']	354.216809	1.95775	positive	mcebio	pluskal_mce_1D1_J13_id
PNYRDVBFYVDJJI-UHFFFAOYSA-N	PNYRDVBFYVDJJI	Cc1cn(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)cc(C#N)c3)CC2)c2ccccc12	Cc1cn(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)cc(C#N)c3)CC2)c2ccccc12	LLY-507	"['LLY-507', '1793053-37-8', 'LLY507', 'LLY 507', ""5-Cyano-2'-(4-(2-(3-methyl-1H-indol-1-yl)ethyl)piperazin-1-yl)-N-(3-(pyrrolidin-1-yl)propyl)-[1,1'-biphenyl]-3-carboxamide"", 'CHEMBL3414623', ""[1,1'-Biphenyl]-3-carboxamide, 5-cyano-2'-[4-[2-(3-methyl-1H-indol-1-yl)ethyl]-1-piperazinyl]-N-[3-(1-pyrrolidinyl)propyl]-"", ""5-Cyano-2'-{4-[2-(3-Methyl-1h-Indol-1-Yl)ethyl]piperazin-1-Yl}-N-[3-(Pyrrolidin-1-Yl)propyl]biphenyl-3-Carboxamide"", '3-cyano-5-[2-[4-[2-(3-methylindol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide', '3-cyano-5-(2-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}phenyl)-N-[3-(pyrrolidin-1-yl)propyl]benzamide', '3-Cyano-5-[2-[4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-[3-(pyrrolidin-1-yl)propyl]benzamide', 'GTPL8239', 'SCHEMBL19760400', 'C36H42N6O', 'EX-A899', 'CHEBI:228258', 'AMY18779', 'BCP17114', 'BDBM50075102', 'MFCD28902312', 's7575', 'AKOS027470175', 'CCG-270110', 'CS-5126', 'NCGC00356417-04', 'NCGC00356417-06', 'AC-29059', 'AS-77771', 'HY-19313', 'LLY-507, >=97% (HPLC)', 'A858143', 'J-690247', 'Q27081031', '3UJ', ""5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl][biphenyl]-3-carboxamide"", 'J3.616.680K', 'LLY-507', 'LLY-507', '1793053-37-8']"	574.34201	4.173120000000004	both	mcebio	pluskal_mce_1D1_J13_id
XBPZXDSZHPDXQU-UHFFFAOYSA-N	XBPZXDSZHPDXQU	CCn1cc(C(=O)O)c(=O)c2c1cc(-c1ccncc1)cc2	CCn1cc(C(=O)O)c(=O)c2c1cc(-c1ccncc1)cc2	ROSOXACIN	['ROSOXACIN', 'Acrosoxacin', '40034-42-2', 'Eradacil', 'Winuron', 'Roxadyl', 'Eracine', 'Rosoxacine', 'Rosoxacinum', 'Eradacin', 'Win 35,213', 'Rosoxacine [INN-French]', 'Rosoxacino [INN-Spanish]', '1-Ethyl-4-oxo-7-(4-pyridyl)-1,4-dihydroquinoline-3-carboxylic Acid', '1-Ethyl-1,4-dihydro-4-oxo-7-(4-pyridyl)-3-quinolinecarboxylic acid', 'Eradicin', 'Winoxacin', '1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid', '1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid', 'WIN 35213', '3-Quinolinecarboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-7-(4-pyridinyl)-', 'NSC-146617', '1-Ethyl-1,4-dihydro-4-oxo-7-(4-pyridinyl)-3-quinolinecarboxylic acid', '3Y1OT3J4NW', 'Rosoxacino', 'MFCD00057294', 'NSC146617', 'WIN-35213', 'Rosoxacin Hemisulfate', 'Rosoxacinum [INN-Latin]', 'Roxadyl (TN)', 'Rosoxacin (USAN/INN)', 'EINECS 254-758-4', 'UNII-3Y1OT3J4NW', 'NSC 146617', 'rosoxacina', 'Rosoxacin [USAN:INN:BAN]', 'Win-35123', 'Acrosoxacin Hemisulfate', 'ROSOXACIN [INN]', 'ROSOXACIN [MI]', 'PD 107522', 'ROSOXACIN [USAN]', 'ROSOXACIN [MART.]', 'ROSOXACIN [WHO-DD]', 'Oprea1_128096', 'SCHEMBL135645', 'CHEMBL291157', 'GTPL12474', 'DTXSID90193091', 'Win-35,213', 'CHEBI:131715', 'XBPZXDSZHPDXQU-UHFFFAOYSA-N', 'HY-A0208', 'AC1324', 'AKOS027460752', 'DB00817', 'CS-12131', 'SY038205', 'CS-0017556', 'FT-0722899', 'NS00011857', 'D02305', 'EN300-18536122', 'Q754690', '1-ethyl-4-oxo-7-(4-pyridyl)quinoline-3-carboxylic acid', '3-Quinolinecarboxylic acid,4-dihydro-4-oxo-7-(4-pyridinyl)-', '1-Ethyl-1,4-dihydro-4-oxo-7-(4-pyridinyl)-3-quinolinecarboxylic Acid Hemisulfate', '1-Ethyl-4-oxo-7-(4-pyridinyl)-1,4-dihydro-3-quinolinecarboxylic acid, AldrichCPR', 'DA-06177', 'ROSOXACIN', 'Rosoxacin', '40034-42-2']	294.100442	2.818340000000001	positive	mcebio	pluskal_mce_1D1_J13_id
WFPIAZLQTJBIFN-DVZOWYKESA-N	WFPIAZLQTJBIFN	OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1	OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1	Zuclopenthixol	['Zuclopenthixol', '53772-83-1', 'Clopixol', 'Cisordinol', 'Zuclopentixol', 'CLOPENTHIXOL', 'Zuclopentixol [Spanish]', 'Zuclopenthixolum [Latin]', 'Zuclopenthixolum', 'cis-Clopenthixol', 'Zuclopenthixol hydrochloride', '2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol', 'Clopenthixol cis(z)-form', 'Sordinol', '47ISU063SG', 'CHEBI:51364', '(Z)-Clopenthixol', '(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol', 'Zuclopenthixol (INN)', 'Clopixol (TN)', 'ZUCLOPENTHIXOL [INN]', 'Clopenthixolum', '982-24-1', 'Acuphase', 'Clopentixol cis-(Z)-', '4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol', 'MLS002154089', '4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol', '2-(4-{3-[(9Z)-2-CHLORO-9H-THIOXANTHEN-9-YLIDENE]PROPYL}PIPERAZIN-1-YL)ETHAN-1-OL', 'NSC329015', 'SMR001233397', 'EINECS 258-758-5', 'Zuclopenthixol [INN:BAN]', 'UNII-47ISU063SG', 'cis(Z)-cloflupentixol', 'Clopenthixol (USAN)', 'PS23 - Zuclopenthixol', 'Prestwick2_000998', 'Prestwick3_000998', 'BSPBio_001095', 'CHEMBL53904', 'SCHEMBL149463', 'ZUCLOPENTHIXOL [MART.]', 'BPBio1_001205', 'GTPL7559', 'ZUCLOPENTHIXOL [WHO-DD]', 'DTXSID3048233', 'BDBM79209', 'CHEBI:59115', 'cid_25102584', 'HY-A0163', 'NSC 64087', 'PDSP1_001122', 'PDSP2_001106', 'AKOS015856353', 'CLOPENTHIXOL CIS(Z)-FORM [MI]', 'DB01624', 'DB13841', 'NCGC00179306-01', 'NCGC00179306-04', 'AC-32939', 'AS-82959', 'Zuclopenthixol (1.0 mg/mL In Methanol)', 'AB00514719', 'CS-0017495', 'NS00005357', 'D02613', 'D03556', 'EN300-21702641', 'Q228143', 'BRD-K00198051-003-01-9', 'BRD-K28761384-003-03-6', '4-[3-[(9Z)-2-Chloro-9H-thioxanthene-9-ylidene]propyl]-1-piperazineethanol', '1-Piperazineethanol, 4-[(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-', '2-[4-[(3Z)-3-(2-chloranylthioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;hydrochloride', '2-[4-[(3Z)-3-(2-chloro-9-thioxanthenylidene)propyl]-1-piperazinyl]ethanol;hydrochloride', '2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;hydrochloride', '2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazino]ethanol;hydrochloride', '2-{4-[3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol', '2-{4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethan-1-ol', '2-{4-[(3Z)-3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol', '2-(4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethanol', 'Zuclopenthixol', 'Zuclopenthixol', '53772-83-1']	400.137612	3.910860000000003	positive	mcebio	pluskal_mce_1D1_J14_id
UDMBCSSLTHHNCD-KQYNXXCUSA-N	UDMBCSSLTHHNCD	Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	5'-adenylic acid	"[""5'-adenylic acid"", ""adenosine 5'-monophosphate"", 'Adenosine monophosphate', 'adenosine phosphate', '61-19-8', 'adenylic acid', ""adenosine 5'-phosphate"", ""5'-AMP"", 'adenylate', 'Phosphentaside', 'Adenovite', 'Cardiomone', 'Phosaden', 'Phosphaden', 'Lycedan', 'AMP', ""Adenosine-5'-monophosphate"", 'Vitamin B8', 'My-B-Den', 'Myoston', 'Monophosphadenine', ""5'-adenosine monophosphate"", 'Muskeladenylsaeure', 'AMP (nucleotide)', 'Ergadenylic acid', 'Muscle adenylic acid', 'a-5mp', 'Adenosini phosphas', ""Adenosine 5'-(dihydrogen phosphate)"", 'Adenyl', 'Fosfato de adenosina', ""Adenosine-5'-monophosphoric acid"", ""Adenosine 5'-phosphoric acid"", ""Phosphate d'adenosine"", 'PAdo', 'adenosine-monophosphate', ""adenosine-5'P"", 'Adenosine-5-monophosphoric acid', 'Muskeladenosin-phosphorsaeure', 'Adenylic acid (VAN)', ""Ado5'P"", ""Adenosine 5'-monophosphoric acid"", 'adenosine-phosphate', ""5'-O-phosphonoadenosine"", 'A5MP', 'AMP (VAN)', 'NSC-20264', 'Adenosini phosphas [INN-Latin]', 'Adenosine, mono(dihydrogen phosphate) (ester)', 'HSDB 3281', 'A 5MP', 'Fosfato de adenosina [INN-Spanish]', ""Phosphate d'adenosine [INN-French]"", 'CHEBI:16027', 'BRN 0054612', 'EINECS 200-500-0', 'NSC 20264', 'UNII-415SHH325A', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate', 'DTXSID5022560', '415SHH325A', '((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', 'Adenosine phosphate [USAN:BAN:INN]', ""Adenosine 5' monophosphate"", 'CHEMBL752', '{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid', 'DTXCID002560', 'Adenosine 5-Monophosphate', '4-26-00-03615 (Beilstein Handbook Reference)', 'NCGC00163319-01', 'NCGC00163319-03', ""ADENOSINE 5'-(DIHYDROGEN PHOSPHATE)."", '136920-07-5', '122768-03-0', 'Adenosini phosphas (INN-Latin)', 'Adenosine-5-phosphate', 'ADENOSINE PHOSPHATE (MART.)', 'ADENOSINE PHOSPHATE [MART.]', 'NSC20264', ""5'-ADENYLIC ACID (USP-RS)"", ""5'-ADENYLIC ACID [USP-RS]"", 'Fosfato de adenosina (INN-Spanish)', ""Phosphate d'adenosine (INN-French)"", ""Adenosine-5'-Monophosphate, Free acid"", '7gpb', '8gpb', 'CAS-61-19-8', 'Adenosine phosphate [USAN:INN:BAN]', ""adenosin-5'-monophosphat"", 'Adenyl (TN)', 'MFCD00005750', 'MFCD00149360', ""Adenosine 5' Phosphate"", 'Adenosin-5-monophosphate', ""Adenosine5'-monophosphate"", ""5'-Phosphate, Adenosine"", 'Adenosine 5 -monophosphate', 'Adenosine Monophosphate (Amp)', 'Muscle adenylate', 'adenosina fosfato', ""5'adenylic acid"", 'Adenosine phosphate (USAN/INN)', '1pyg', '2gsu', ""5'-adenylate"", 'My-beta-Den', '67583-85-1', 'T-ADENYLIC', '1ua4', '1z6s', 'Adenosine 5monophosphate', ""adenosine 5'-phosphates"", ""Adenosine 5'-phosphorate"", 'Prestwick0_000356', 'Prestwick1_000356', 'Prestwick2_000356', 'Prestwick3_000356', 'bmse000005', 'bmse000873', 'bmse000992', 'Epitope ID:137353', 'Adenosine-5-monophosphorate', 'SCHEMBL5588', '5-AMP', ""Adenosine-5'-monophosphorate"", 'BSPBio_000451', 'SPBio_002372', 'BPBio1_000497', 'GTPL2455', ""[3h]adenosine 5'-monophosphate"", 'Adenosine phosphate(Vitamin B8)', 'SCHEMBL18287224', ""5'-ADENYLIC ACID [MI]"", 'BDBM18137', 'CHEBI:22256', 'CHEBI:37096', ""5'-ADENYLIC ACID [FCC]"", 'ADENOSINE PHOSPHATE [INN]', 'C01EB10', '[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate', 'ADENOSINE PHOSPHATE [HSDB]', 'ADENOSINE PHOSPHATE [INCI]', 'ADENOSINE PHOSPHATE [USAN]', 'ADENOSINE PHOSPHATE [VANDF]', '7A8E6D15-9136-44C1-88C9-E1A224638E56', 'AMY30021', 'HY-A0181', 'Tox21_112046', 'ADENOSINE PHOSPHATE [WHO-DD]', 's9366', 'AKOS015833068', 'AKOS015888563', 'Tox21_112046_1', 'CCG-267996', 'DB00131', 'NCGC00163319-02', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', 'AS-11783', 'BP-58695', 'A0158', 'CS-0017523', 'C00020', 'D02769', 'F20323', 'EN300-1700412', ""Adenosine-3(+2')-monophosphoric acid monohydrate*"", 'Q318369', 'J-700145', 'W-105182', ""Adenosine 5'-monophosphate-Agarose, lyophilized powder"", ""Adenosine 5'-monophosphate-Agarose, saline suspension"", 'Z2216887941', '9H-Purin-6-amine, 9-(5-O-phosphono-.beta.-D-ribofuranosyl)-', '9H-purin-6-amine, 9-(5-O-phosphono-beta-D-ribofuranosyl)-', '[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;hydrate', '53624-78-5', ""Adenosine 5'-monophosphate-Agarose, lyophilized powder, Contains lactose stabilizers that must be removed prior to use."", ""Adenosine 5'-monophosphate, free acid"", ""adenosine-5'-phosphoric acid"", ""Adenosine 5\\'-monophosphate monohydrate"", ""Adenosine Monophosphate (5'-Adenylic Acid)"", 'DB-022416', '18422-05-4', ""Adenosine 5'-monophosphate monohydrate"", ""5'-AMP monohydrate"", ""5'-Adenylic acid, hydrate (1:1)"", '((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate hydrate', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate', 'Adenosine-5-monophosphate', ""Adenosine 5'-monophosphate monohydrate; 5'-Adenylic acid;5'-AMP"", 'Prestwick_546', ""Adenosine-5'-monophosphate monohydrate"", 'MLS001306420', 'SCHEMBL968911', 'CHEMBL1315633', 'HY-A0181A', 'DTXSID00939806', 'CHEBI:181427', ""adenosine-5'-phosphate monohydrate"", 'HMS1569G13', 'HMS2096G13', 'HMS2232G19', 'HMS3713G13', ""Adenosine 5'-monophosphate free acid"", 's5284', 'AKOS025310791', 'CCG-220356', 'CS-8159', 'SMR000718790', 'F85584', 'A812845', 'SR-01000837507', 'SR-01000837507-2', ""Adenosine 5'-monophosphate monohydrate, from yeast, >=97%"", ""Adenosine 5'-monophosphate monohydrate, from yeast, >=99%"", '9-(5-O-Phosphonopentofuranosyl)-9H-purin-6-amine--water (1/1)', ""5'-adenylic acid"", ""Adenosine 5'-monophosphate monohydrate"", '18422-05-4']"	347.063084	-2.6720299999999995	both	mcebio	pluskal_mce_1D1_J14_id
UIOFUWFRIANQPC-JKIFEVAISA-N	UIOFUWFRIANQPC	Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1	Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1	Flucloxacillin	['Flucloxacillin', 'FLOXACILLIN', '5250-39-5', 'Floxapen', 'flucloxacilina', 'Flucloxacilline', 'Flucloxacillinum', 'flucloxacillin sodium', 'Floxacillin [USAN]', 'Flucloxacilina [INN-Spanish]', 'Flucloxacilline [INN-French]', 'Flucloxacillinum [INN-Latin]', 'BRL 2039', '3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin', 'Flucloxacillin-Sodium', 'CHEBI:5098', 'Floxacillin (USAN)', 'Flucloxacillin (INN)', 'Flucloxacillin [INN]', 'BRL-2039', 'Floxapen (TN)', '(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '43B2M34G2V', '(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '1847-24-1', '(2S,5R,6R)-6-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6-(3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Floxacillin sodium anhydrous', 'Flucloxacillin sodium anhydrous', 'MFIPC', 'NSC-277175', 'EINECS 226-051-0', 'UNII-43B2M34G2V', '6-[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Flucloxacillin,(S)', 'Floxapen sodium salt', 'FK 900 sodium', 'BRL 2039 sodium', 'FLOXACILLIN [MI]', 'Epitope ID:117416', 'SCHEMBL3823', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S(2alpha,5alpha,6beta))', 'FLUCLOXACILLIN [MART.]', 'CHEMBL222645', 'FLUCLOXACILLIN [WHO-DD]', 'DTXSID8023056', 'GTPL10910', 'BRL2039', 'UIOFUWFRIANQPC-JKIFEVAISA-N', '5250-39-5 (acid)', 'HY-A0246', 'BDBM50370590', 'DB00301', 'NCGC00485420-01', '(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Sodium', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,(2S,5R,6R)-', '6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCI60_002254', 'CS-0017591', 'NS00081140', 'D04196', 'EN300-19766067', 'Q1994556', 'W-105817', 'BRD-K27871792-001-01-8', 'Flucloxacillin, Antibiotic for Culture Media Use Only', '(2S,5R,6R)-6-(3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYL-4-ISOXAZOLYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S(2.ALPHA.,5.ALPHA.,6.BETA.))', 'Flucloxacillin', 'Flucloxacillin sodium', '1847-24-1']	453.056148	2.19838	negative	mcebio	pluskal_mce_1D1_J14_id
BHTRKEVKTKCXOH-LBSADWJPSA-N	BHTRKEVKTKCXOH	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Tauroursodeoxycholic acid	['Tauroursodeoxycholic acid', '14605-22-2', 'Tauroursodeoxycholate', 'TUDCA', 'Ursodeoxycholyltaurine', 'Taurursodiol', 'Taurolite', 'ursodoxicoltaurine', 'UR 906', 'Tauroursodesoxycholic acid', 'Ursodeoxy cholic acid', 'Taurursodiol [USAN]', '60EUX8MN5X', 'CHEMBL272427', 'CHEBI:80774', 'Ur-906', 'Taurursodiol (USAN)', 'ursodoxicoltaurine (INN)', 'URSODOXICOLTAURINE [INN]', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine', '3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid', '2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-Dihydroxy-24-Oxocholan-24-Yl]amino}ethanesulfonic Acid', 'TUDCA;UR 906;Taurolite', 'UNII-60EUX8MN5X', 'ST 24:1;O3;T', 'Ethanesulfonic acid,2-[[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine', 'TUDA', 'MFCD00065451', 'N-ursodeoxycholoyltaurine', 'Tauroursodeoxycholic Acid, Sodium Salt', 'SCHEMBL40764', 'GTPL4746', 'Tauroursodeoxycholic acid;TUDCA', 'DTXSID80932754', 'EX-A730', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid', 'HMS3885C19', 'URSODOXICOLTAURINE [WHO-DD]', 'Taurine, N-(3-alpha,7-beta-dihydroxy-5-beta-cholan-24-oyl)-,', 'BDBM50236230', 'LMST05040015', 's3654', 'Sodium tauroursodeoxycholate, >=95%', 'WHO 11388', 'AKOS040746761', 'CCG-269687', 'DB08834', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid', '2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid', 'AC-34539', 'HY-19696', 'CS-0016289', 'NS00069560', 'T1567', '3alpha,7beta-dihydroxy-5beta-cholanoyltaurine', 'D11836', 'Relyvrio (sodium phenylbutyrate + taurursodiol)', 'A808445', 'Q7688907', 'Ursodeoxycholic acid-taurin/Tauroursodeoxycholic acid', '3,7-Dihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid', '3.ALPHA.,7.BETA.-DIHYDROXY-5.BETA.-CHOLANOYLTAURINE', '2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', '2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid', 'Ethanesulfonic acid, 2-(((3-alpha,5-beta,7-beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-', 'Tauroursodeoxycholic acid dihydrate', '117609-50-4', 'TUDCA dihydrate', 'Tauroursodeoxycholate (dihydrate)', 'U7XRV7RZ1I', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid;dihydrate', 'Taurolite dihydrate', 'UR 906 dihydrate', 'UNII-U7XRV7RZ1I', 'TAURURSODIOL DIHYDRATE', 'Tauroursodeoxycholate dihydrate', 'Tauroursodeoxycholicaciddihydrate', 'URSODOXICOLTAURINE DIHYDRATE', 'HY-19696B', 'MFCD09750398', 'AKOS025310181', 'MS-29900', 'CS-0094057', 'RELYVRIO COMPONENT TAURURSODIOL DIHYDRATE', 'TAURURSODIOL DIHYDRATE COMPONENT OF RELYVRIO', 'ALBRIOZA component TAUROURSODEOXYCHOLIC ACID DIHYDRATE', 'AMX-0035 COMPONENT TAUROURSODEOXYCHOLIC ACID DIHYDRATE', 'AMX0035 COMPONENT TAUROURSODEOXYCHOLIC ACID DIHYDRATE', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.BETA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, HYDRATE (1:2)', 'Ethanesulfonic acid, 2-(((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, hydrate (1:2)', 'Sodium tauroursodeoxycholate', 'TUDCA dihydrate; UR 906 dihydrate; Taurolite dihydrate', 'Tauroursodeoxycholic acid', 'Tauroursodeoxycholate dihydrate', '117609-50-4']	499.296759	3.3973000000000013	both	mcebio	pluskal_mce_1D1_J14_id
ONPGOSVDVDPBCY-CQSZACIVSA-N	ONPGOSVDVDPBCY	CC(Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl	C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl	1365267-27-1	['1365267-27-1', 'X-376', 'X-396', 'UNII-7DR7JMB8BH', '(R)-6-Amino-5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-(4-methylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide', '7DR7JMB8BH', '6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide', 'CHEMBL2376648', '3-Pyridazinecarboxamide, 6-amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-((4-methyl-1-piperazinyl)carbonyl)phenyl)-', 'GTPL8959', 'SCHEMBL15131466', 'BCP07190', 'EX-A2227', 'BDBM50432894', 'NSC800968', 's6505', 'AKOS030528612', 'CS-6077', 'DB13104', 'NSC-800968', 'Example 18 [WO2012048259]', 'AC-35751', 'HY-16590', 'MS-30029', 'X376', 'NS00073124', 'X 396', 'X-376; X-396', 'Q27077191', '1365267-27-1', 'X-376', '1365267-27-1']	546.134922	2.89684	positive	mcebio	pluskal_mce_1D1_J14_id
BOFQWVMAQOTZIW-UHFFFAOYSA-N	BOFQWVMAQOTZIW	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	Deferasirox	['Deferasirox', '201530-41-8', 'Exjade', 'ICL 670', 'ICL670A', 'ICL-670A', 'ICL670', 'Deferasiroxum', 'ICL-670', 'Jadenu', 'ICL 670A', 'Osveral', 'Deferasiroxum [INN-Latin]', 'Jadenu Sprinkle', '4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid', '4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid', 'CHEBI:49005', 'UNII-V8G4MOF2V9', '4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid', 'V8G4MOF2V9', 'CGP-72670', 'Deferasirox (Exjade)', 'DTXSID1048596', 'HSDB 7844', '1044764-54-6', 'Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-', 'DTXCID1028522', 'Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-', 'NCGC00181754-01', '4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid', 'Deferasiroxum (INN-Latin)', 'DEFERASIROX (MART.)', 'DEFERASIROX [MART.]', 'DEFERASIROX (USP-RS)', 'DEFERASIROX [USP-RS]', 'DEFERASIROX (EP MONOGRAPH)', 'DEFERASIROX [EP MONOGRAPH]', '4-[3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid', '4-{3,5-bis[(1E)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,2,4-triazolidin-1-yl}benzoic acid', 'SMR002544689', 'CAS-201530-41-8', 'Deferasorox', 'Deferasirox [USAN:INN:JAN]', 'Deferasirox oral', '4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid', 'Deferasirox [INN]', 'Exjade (TN)', 'Jadenu (TN)', 'Deferasirox, ICL670', 'DEFERASIROX [MI]', 'Deferasirox Oral Granules', 'DEFERASIROX [JAN]', 'DEFERASIROX [HSDB]', 'DEFERASIROX [USAN]', 'DEFERASIROX [VANDF]', '4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid', 'SCHEMBL61756', 'SCHEMBL62042', 'DEFERASIROX [WHO-DD]', 'MLS003915634', 'MLS006010080', 'Deferasirox (JAN/USAN/INN)', 'DEFERASIROX [EMA EPAR]', 'CHEMBL550348', 'SCHEMBL1071867', 'DEFERASIROX [ORANGE BOOK]', 'V03AC03', 'BOFQWVMAQOTZIW-UHFFFAOYSA-N', 'HMS3655A04', 'BCP05341', 'EX-A4091', 'Tox21_112926', '4-(3,5-bis-(2-hydroxyphenyl)-(1,2,4)-triazol-1-yl)benzoic acid', 'BDBM50088376', 'MFCD09751362', 'MFCD09951804', 's1712', 'AKOS015855839', 'AKOS015902587', 'AKOS025312553', 'Tox21_112926_1', 'AC-8972', 'BCP9000594', 'CCG-268337', 'CS-0901', 'DB01609', 'KE-0220', 'SB18926', 'NCGC00263572-01', 'HY-17359', 'PD087125', 'Deferasirox 100 microg/mL in Acetonitrile', 'D5905', 'FT-0601564', 'FT-0665569', 'NS00000461', 'SW219752-1', 'D03669', 'AB01565800_02', 'A814288', 'EN300-26907573', 'SR-01000931971', 'J-013060', 'Q5251502', 'SR-01000931971-2', 'F0001-2380', 'Z3041510169', '4-(3,5-Bis-(hydroxy-phenyl)-1,2,4-triazol-1-yl)-benzoic Acid', '4-[3,5-Bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]benzoic acid', '4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoicacid', '4-((3E,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid', '4-[(3Z,5E)-3,5-Bis(6-Oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid, AldrichCPR', '4-[(3z,5e)-3,5-bis(6-oxocyclohexa-2,4-dien-1ylidene)-1,2,4-triazolidin-1-yl] benzoic acid', 'JBL', '4-[3,5-bis(2-hydroxyphenyl)', '4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid; CGP-72670; ICL-670; ICL-670A', '554435-83-5', 'Deferasirox (Fe3+ chelate)', 'Deferasirox Fe3+ chelate', 'CS-1166', 'HY-16564', 'Deferasirox', 'Deferasirox (Fe3+ chelate)', '554435-83-5']	373.106256	1.7811199999999996	both	mcebio	pluskal_mce_1D1_J14_id
WVQBLGZPHOPPFO-LBPRGKRZSA-N	WVQBLGZPHOPPFO	CCc1cccc(C)c1N(C(=O)CCl)C(C)COC	CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC	S-Metolachlor	['S-Metolachlor', '87392-12-9', '(S)-Metolachlor', '(S)-Metolachor', 'S-Metolachlor [ISO]', 'Brawl', 'S-Metholachlor', 'Dual Gold', 'Dual II Magnum', '1O4NMK7I6H', '2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide', 'DTXSID6032431', 'CHEBI:83647', 'S-Metolachlor 10 microg/mL in Cyclohexane', '2-Chloro-N-(2-ethyl-6-methylphenyl)-N-[(1S)-2-methoxy-1-methylethyl]acetamide', 'alpha-Metolachlor', 'Acetamide, 2-chloro-N-(2-ethyl-6-methylphenyl)-N-((1S)-2-methoxy-1-methylethyl)-', 'UNII-1O4NMK7I6H', 'netolachlor', 'Pennant Magnum', 'METOLACHLOR S-FORM', '.ALPHA.-METOLACHLOR', 'METOLACHLOR, (S)-', 'Acetamide, 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)-, (S)-', 'US9144538, Metolachlor', 'BIDD:ER0509', 'SCHEMBL118065', 'CHEMBL2251445', 'DTXCID4012431', 'METOLACHLOR S-FORM [MI]', 'WVQBLGZPHOPPFO-LBPRGKRZSA-N', 'BDBM181791', 'Tox21_301577', 'AKOS015899745', 'NCGC00255344-01', 'CAS-87392-12-9', 'HY-117279', 'CS-0064875', 'NS00067081', 'S-Metolachlor, PESTANAL(R), analytical standard', 'Q27157051', '(S)-N-chloroacetyl-N-(1-methoxyprop-2-yl)-2-methyl-6-ethylphenylamine', 'ACT05630', 'N-[(1S)-1-Methyl-2-methoxyethyl]-N-[(aS)-2-ethyl-6-methylphenyl]-2-chloroacetamide', 'S-Metolachlor', '(S)-Metolachor', '87392-12-9']	283.133907	2.6740900000000014	positive	mcebio	pluskal_mce_1D1_J14_id
VMMRDFLDWHFNOX-UHFFFAOYSA-N	VMMRDFLDWHFNOX	COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C)CC3)c2c1	COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C)CC3)c2c1	1846570-40-8	['1846570-40-8', 'CM-579', '6-Methoxy-2-(5-methylfuran-2-yl)-N-((1-methylpiperidin-4-yl)methyl)-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-4-amine', 'CHEMBL4208004', '6-methoxy-2-(5-methylfuran-2-yl)-N-[(1-methylpiperidin-4-yl)methyl]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine', '4-Quinolinamine, 6-methoxy-2-(5-methyl-2-furanyl)-N-[(1-methyl-4-piperidinyl)methyl]-7-[3-(1-pyrrolidinyl)propoxy]-', 'SCHEMBL17379977', 'DTXSID501107333', 'EX-A3704', 'BDBM50457746', 'AKOS040732836', 'TS-07744', 'HY-117421', 'CS-0065938', 'A905801', '6-Methoxy-2-(5-methyl-2-furanyl)-N-[(1-methyl-4-piperidinyl)methyl]-7-[3-(1-pyrrolidinyl)propoxy]-4-quinolinamine', '6-methoxy-2-(5-methyl-2-furyl)-N-[(1-methyl-4-piperidyl)methyl]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine', 'CM-579 trihydrochloride', 'HY-117421A', 'MS-30627', 'CS-0085061', 'CM-579 trihydrochloride (1846570-40-8 free base)', '1846570-40-8', 'CM-579 trihydrochloride', None]	492.310041	3.2616400000000016	positive	mcebio	pluskal_mce_1D1_J14_id
SILHYVDKGHXGBL-UHFFFAOYSA-N	SILHYVDKGHXGBL	Cc1c(CCCCOc2ccc(C#Cc3c4c(c(F)cc3)c(CCCC(=O)O)c(C)n4CCCC(=O)O)cc2)cccc1F	Cc1c(CCCCOc2ccc(C#Cc3c4c(c(F)cc3)c(CCCC(=O)O)c(C)n4CCCC(=O)O)cc2)cccc1F	Gemilukast	"['Gemilukast', '1232861-58-3', 'Gemilukast [INN]', 'ONO-6950', 'Gemilukast (ONO-6950)', '42I6GGX6D6', 'CHEMBL3597634', '1H-Indole-1,3-dibutanoic acid, 4-fluoro-7-(2-(4-(4-(3-fluoro-2-methylphenyl)butoxy)phenyl)ethynyl)-2-methyl-', '4-[1-(3-carboxypropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid', 'UNII-42I6GGX6D6', 'ONO 6950', 'GEMILUKAST [WHO-DD]', 'SCHEMBL597344', 'SILHYVDKGHXGBL-UHFFFAOYSA-N', 'BDBM50104921', 'AKOS040733246', 'HY-16780', 'MS-30622', 'CS-0012408', 'Q27258549', ""4,4'-(4-fluoro-7-(2-(4-(4-(3-fluoro-2-methylphenyl)butoxy)phenyl)ethynyl)-2-methyl-1H-indole-1,3-diyl)dibutanoic acid"", ""4,4'-[4-fluoro-7-({4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl}ethynyl)-2-methyl-1H-indole-1,3-diyl]dibutanoic Acid"", ""4,4'-[4-Fluoro-7-[[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methyl-1H-indole-1,3-diyl]dibutanoic acid"", 'Gemilukast', 'Gemilukast', '1232861-58-3']"	601.26398	6.390850000000006	both	mcebio	pluskal_mce_1D1_J14_id
HKHCSWPSUSWGLI-CABCVRRESA-N	HKHCSWPSUSWGLI	c1ccc2cc(C34CNCC3C4)ccc2c1	c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1	Centanafadine	['Centanafadine', '924012-43-1', 'EB-1020 free base', '(1R,5S)-1-(2-Naphthyl)-3-azabicyclo[3.1.0]hexane', 'D2A6T4UH9C', 'DOV 216,419 free base', 'DOV-216419', '(1r,5s)-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexane', 'Centanafadine (USAN)', 'Centanafadine [USAN]', '(1R,5S)-1-(Naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane', 'DOV 216,419', '3-Azabicyclo(3.1.0)hexane, 1-(2-naphthalenyl)-, (1R,5S)-', 'UNII-D2A6T4UH9C', 'Centanafadine [USAN:INN]', '(1R,5S)-1-(naphthalen-2-yl)-3-azabicyclo(3.1.0)hexane', 'MFCD28902249', 'CENTANAFADINE [INN]', 'Centanafadine (EB-1020)', 'CENTANAFADINE, (+)-', 'CENTANAFADINE [WHO-DD]', 'SCHEMBL4187417', 'CHEMBL3301621', 'HKHCSWPSUSWGLI-CABCVRRESA-N', 'DTXSID201045788', 'AC7288', 'AKOS040732783', 'DB14841', 'HY-16736', 'CS-0012333', 'D10697', 'Q27276010', '(1R,5S)-(+)-1-(naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane', '923981-14-0', 'Centanafadine (hydrochloride)', 'Centanafadine HCl', 'Centanafadine hydrochloride', 'Centanafadine hydrochloride [USAN]', 'EB-1020', 'EB-1020 HYDROCHLORIDE', '265DN9X85W', 'DOV-216419 HYDROCHLORIDE', 'DOV 216,419 HYDROCHLORIDE', '923981-14-0 (HCl)', 'Centanafadine hydrochloride (EB-1020 (hydrochloride))', 'Centanafadine hydrochloride (USAN)', '(1R,5S)-1-(naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane hydrochoride', '3-Azabicyclo(3.1.0)hexane, 1-(2-naphthalenyl)-, hydrochloride (1:1), (1R,5S)-', 'UNII-265DN9X85W', '(1R,5S)-1-(naphthalen-2-yl)-3-azabicyclo(3.1.0)hexane hydrochloride', '(1R,5S)-1-(Naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane hydrochloride', 'Centanafadine-d7 Hydrochloride', 'SCHEMBL4176916', 'CHEMBL3301615', 'EX-A4778', 'YLB98114', 'HY-16736A', 'MS-23475', 'CENTANAFADINE HYDROCHLORIDE, (+)-', 'CENTANAFADINE HYDROCHLORIDE [WHO-DD]', 'CS-0077776', 'EB-1020 hydrochlorideEB-1020 hydrochloride', 'D10698', 'E83715', 'A937518', 'Q27254053', '(5S,1R)-1-(2-naphthyl)-3-azabicyclo[3.1.0]hexane HCl', '(1R,5S)-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride', '(1R,5S)-1-(naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane hydrochloride;Centanafadine hydrochloride;', 'EB-1020 (hydrochloride)', 'Centanafadine', 'Centanafadine (hydrochloride)', '923981-14-0']	209.120449	2.2175700000000003	positive	mcebio	pluskal_mce_1D1_J14_id
JTCAGRAKUAAYDY-OAHLLOKOSA-N	JTCAGRAKUAAYDY	CN(C1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1	CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1	MK-7246	['MK-7246', '1218918-62-7', 'MK7246', 'X0LHZ71TLK', '(R)-2-(7-(4-fluoro-N-methylphenylsulfonamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid', 'CHEMBL561132', 'Pyrido(1,2-a)indole-10-acetic acid, 7-(((4-fluorophenyl)sulfonyl)methylamino)-6,7,8,9-tetrahydro-, (7R)-', '(R)-2-(7-((4-fluoro-N-methylphenyl)sulfonamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid', '2-[(7R)-7-(N-methyl4-fluorobenzenesulfonamido)-6H,7H,8H,9H-pyrido[1,2-a]indol-10-yl]acetic acid', 'UNII-X0LHZ71TLK', 'CRTH2 antagonist', 'C21H21FN2O4S', 'SCHEMBL2186905', 'AMY9046', '2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid', 'BCP16217', 'EX-A1915', 'BDBM50296980', 'MFCD22741619', 'AKOS027321599', 'PB37255', '(7R)-7-[[(4-Fluorophenyl)sulfonyl]methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-acetic acid', '[(7R)-7-{[(4-fluorophenyl)sulfonyl](methyl)amino}-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic', 'AC-36247', 'AS-74694', 'HY-15853', 'CS-0009391', '2-[(7R)-7-(N-methyl4-fluorobenzenesulfonamido)-', '6H,7H,8H,9H-pyrido[1,2-a]indol-10-yl]acetic acid', 'Q27293208', 'MK-7246', 'MK-7246', '1218918-62-7']	416.120606	2.397150000000001	both	mcebio	pluskal_mce_1D1_J15_id
JYSLFQTWNRYWJT-UHFFFAOYSA-N	JYSLFQTWNRYWJT	CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21	CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21	PU-WS13	['PU-WS13', '1454619-14-7', '8-(3,5-dichlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine', '8-((3,5-Dichlorophenyl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine', 'CHEMBL3426781', 'compound 18c [PMID: 25901531]', 'PU-WS-13', 'GTPL9227', 'SCHEMBL16487210', 'BCP27901', 'EX-A1698', 'PU-WS-13; PU-WS 13', 'BDBM50087721', 'CS-4953', 'AC-33610', 'HY-18680', '18c [PMID: 25901531]', 'Q27070790', 'Z3244609140', '8-[(3,5-dichlorophenyl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine', 'J3.561.754J', 'A14129', 'PU-WS13', 'PU-WS13', '1454619-14-7']	410.084721	3.2295500000000006	positive	mcebio	pluskal_mce_1D1_J15_id
GFPPXZDRVCSVNR-UHFFFAOYSA-N	GFPPXZDRVCSVNR	Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1	Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1	Fevipiprant	['Fevipiprant', '872365-14-5', 'NVP-QAW039', 'QAW039', 'Fevipiprant [INN]', '2PEX5N7DQ4', 'FEVIPIPRANT(NVP-QAW039)', 'QAW-039', '2-(2-methyl-1-(4-(methylsulfonyl)-2-(trifluoromethyl)benzyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid', '2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid', '(1-(4-((Methane)sulfonyl)-2-trifluoromethylbenzyl)-2-methyl-1H-pyrrolo(2,3-b)pyridin-3-yl)acetic acid', '2-(1-((4-Methanesulfonyl-2-(trifluoromethyl)phenyl)methyl(-2-methyl-1H-pyrrolo(2,3-b)pyridin-3-yl)acetic acid', '2-Methyl-1-[[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-acetic acid', 'Fevipiprant [USAN:INN]', 'UNII-2PEX5N7DQ4', 'QAW 039', 'FEVIPIPRANT [JAN]', 'FEVIPIPRANT [USAN]', 'FEVIPIPRANT [WHO-DD]', 'Fevipiprant (JAN/USAN/INN)', 'GTPL8995', 'SCHEMBL1940595', 'CHEMBL3137332', 'DTXSID501336031', 'HMS3743E19', 'BCP25015', 'EX-A2495', 'BDBM50233520', 'MFCD22548206', 'AKOS030629816', 'AB85348', 'CS-5956', 'DB12011', 'Fevipiprant; NVP-QAW039; QAW039', 'SB16897', 'AC-31956', 'AS-74870', 'HY-16768', 'FT-0774596', 'NS00072497', 'D10631', 'Q27077292', '1-(4-methanesulfonylbenzyl)-2-methyl-1H-pyrrolo(2,3-b)pyridin-3-yl)acetic acid', '(2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid', '[1-(4-Methanesulfonyl-2-trifluoromethyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid', '[2-METHYL-1-[4-(METHYLSULFONYL)-2-(TRIFLUOROMETHYL)BENZYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL]ACETIC ACID', '2-(1-{[4-methanesulfonyl-2-(trifluoromethyl)phenyl]methyl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid', '2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[5,4-b]pyridin-3-yl]acetic acid', 'FSY', 'DS-022511', 'QAW039; NVP-QAW039', 'Fevipiprant', 'Fevipiprant', '872365-14-5']	426.086113	2.687150000000001	both	mcebio	pluskal_mce_1D1_J15_id
UPZNTUYHCRQOIQ-UHFFFAOYSA-N	UPZNTUYHCRQOIQ	COc1c(Nc2n[nH]c(C)c2)nc(Sc2c(F)cc(S(=O)(=O)Cc3c(F)c([N+](=O)[O-])ccc3)cc2)nc1N1CCCCC1	COc1c(Nc2n[nH]c(C)c2)nc(Sc2c(F)cc(S(=O)(=O)Cc3c(F)c([N+](=O)[O-])ccc3)cc2)nc1N1CCCCC1	Centrinone-B	['Centrinone-B', '1798871-31-4', 'Centrinone B', 'LCR-323', '2-[[2-Fluoro-4-[[(2-fluoro-3-nitrophenyl)methyl]sulfonyl]phenyl]thio]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-piperidinyl)-4-pyrimidinamine', '{2-[2-Fluoro-4-(2-fluoro-3-nitro-phenylmethanesulfonyl)-phenylsulfanyl]-5-methoxy-6-piperidin-1-yl-pyrimidin-4-yl}-(5-methyl-1H-pyrazol-3-yl)-amine', 'SCHEMBL18154657', 'LCR 323', 'DTXSID201100833', 'YWC87131', 'AKOS027470259', 'AKOS040741532', 'CS-5374', '2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine', 'HY-18683', 'MS-30862', 'F85344', 'A919783', 'Centrinone-B', 'Centrinone-B', '1798871-31-4']	631.148315	3.1438200000000016	both	mcebio	pluskal_mce_1D1_J15_id
MIFGOLAMNLSLGH-QOKNQOGYSA-N	MIFGOLAMNLSLGH	COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)CF	COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF	187389-52-2	['187389-52-2', 'Z-VAD(OMe)-FMK', 'Z-Val-Ala-Asp(OMe)-FMK', 'pan-caspase inhibitor', 'C22H30FN3O7', 'ZVAD-FMK', '5-Bromo-2 -deoxyuridine', 'Z-VAD (OMe)-FMK', 'Z-Val-Ala-Asp(OMe)-fluoromethyl ketone', 'Z-Val-Ala-Asp(OMe)-CH2F', 'methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate', 'Benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethylketone', 'z-Val-Ala-Asp(OMe)-fluoromethylketone', 'methyl (5S,8S,11S)-11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate', 'Z-Val-Ala-Asp(OCH3)-fluoromethylketone', 'L-alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-', 'benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethylketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(O-Me) fluoromethyl ketone', 'MFCD02684037', 'Bio2_000471', 'Z-VAD-(OMe)-FMK', 'Probes1_000501', 'CBiol_001923', 'BSPBio_001262', 'KBioGR_000602', 'KBioSS_000602', 'Caspase-1 Inhibitor Z-Val-Ala-DL-Asp-fluoromethylketone', 'CHEMBL1213366', 'SCHEMBL15012737', 'Z-Val-Ala-Asp(OCH3)-CH2F', 'KBio2_000602', 'KBio2_003170', 'KBio2_005738', 'KBio3_001063', 'KBio3_001064', 'DTXSID40420586', 'CHEBI:137045', 'Bio1_000209', 'Bio1_000698', 'Bio1_001187', 'Bio2_000951', 'HMS1362P03', 'HMS1792P03', 'HMS1990P03', 'HMS3403P03', 'EX-A2192', 'HB1285', 'HB1319', 'Z-L-Val-L-Ala-L-Asp(OMe)-CH2F', 'AKOS024456966', 'z-Val-Ala-Asp(OMe) fluoromethylketone', 'CCG-207882', 'CS-3153', 'IDI1_002226', 'z-Val-Ala-Asp(OMe)-fluoromethyl-ketone', 'Cbz-Val-Ala-Asp(OMe)-fluoromethylketone', 'NCGC00163487-01', 'NCGC00163487-02', 'AS-74918', 'Cbz-Val-Ala-Asp(OMe)-fluoromethyl ketone', 'HY-16658', 'methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-phenylmethoxycarbonylamino-butanoyl]amino]propanoyl]amino]-4-oxo-pentanoate', 'Z-Val-Ala-Asp(OCH3)-fluoromethyl ketone', 'z-Val-Ala-Asp(O-methyl)-fluoromethylketone', 'S7023', 'SW219162-1', 'Caspase Inhibitor I - CAS 187389-52-2', 'Z-VAD(OMe)-FMK;  Z-Val-Ala-Asp(OMe)-FMK', 'A857181', 'J-012061', 'benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethyl ketone', 'benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethylketone', 'benzyloxycarbonyl-Val-Ala-Asp(O-Me) fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethylketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethyl ketone', 'benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethylketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl) fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethyl ketone', 'N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethylketone', '(5S,8S,11S)-Methyl 11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate', 'L-Alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]- (9CI)', 'METHYL (3S)-3-[(2S)-2-[(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-3-METHYLBUTANAMIDO]PROPANAMIDO]-5-FLUORO-4-OXOPENTANOATE', 'methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate', 'N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]-L-alaninamide', 'zVAD', '161401-82-7', 'Z-VAD-FMK', 'Z-VAD(OH)-FMK', '187389-52-2', 'Z-VAD-FMK', '161401-82-7']	467.206779	0.9738900000000016	missing	mcebio	pluskal_mce_1D1_J15_id
NGJLOFCOEOHFKQ-VMPITWQZSA-N	NGJLOFCOEOHFKQ	O=C1NC(=O)C(=Cc2cc(C(F)(F)F)ccc2)S1	O=C1NC(=O)/C(=C\c2cc(C(F)(F)F)ccc2)S1	TCS-PIM-1-4a	['TCS-PIM-1-4a', '327033-36-3', 'SMI-4a', '5-([3-(Trifluoromethyl)phenyl]methylidene)-1,3-thiazolidine-2,4-dione', '5-(3-(Trifluoromethyl)benzylidene)thiazolidine-2,4-dione', '(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione', '5-{[3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione', '(5E)-5-{[3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione', 'SCHEMBL2541387', 'CHEMBL4303289', 'EX-A149', 'NGJLOFCOEOHFKQ-VMPITWQZSA-N', '(E)-5-(3-(trifluoromethyl)benzylidene)thiazolidine-2,4-dione', 'HMS1609O03', 'MFCD01207145', 'AKOS000409202', 'CS-1083', 'MS-1740', 'HY-16576', 'AB00094638-01', 'A875546', 'J-018842', '2,4-Thiazolidinedione, 5-[[3-(trifluoromethyl)phenyl]methylene]-', '(5E)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione', 'TCS-PIM-1-4a', 'TCS-PIM-1-4a', '327033-36-3']	273.007134	2.919880000000001	negative	mcebio	pluskal_mce_1D1_J15_id
IXYLVJHFJKDHRM-NSCUHMNNSA-N	IXYLVJHFJKDHRM	COc1ccc(C=CC=C2C(=O)NC(=O)NC2=O)cc1	COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1	ML346	['ML346', '100872-83-1', 'CHEMBL5174805', '(E)-5-(3-(4-methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione', '5-(3-(4-Methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione', 'SR-01000219514', '5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione', '5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione', 'MLS004711999', 'SCHEMBL13317556', 'BCP24914', 'BDBM50590366', 's6568', 'AKOS000353643', 'CID 767276', 'CS-4929', 'BS-51397', 'HY-18669', 'SMR003474944', 'E76855', 'AB00096415-01', 'SR-01000219514-1', 'SR-01000219514-2', '5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-ylidene]-1,3-diazinane-2,4,6-trione', '5-[3-(4-methoxyphenyl)-2-propen-1-ylidene]-2,4,6(1h,3h,5h)-pyrimidinetrione', 'STK979935', '5-[3-(4-Methoxyphenyl)-2-propenylidene]pyrimidine-2,4,6(1H,3H,5H)-trione', 'ML346', 'ML346', '100872-83-1']	272.079707	0.4836799999999998	missing	mcebio	pluskal_mce_1D1_J15_id
HHJSKDRCUMVWKF-UHFFFAOYSA-N	HHJSKDRCUMVWKF	COc1c(Nc2n[nH]c(C)c2)nc(Sc2c(F)cc(S(=O)(=O)Cc3c(F)c([N+](=O)[O-])ccc3)cc2)nc1N1CCOCC1	COc1c(Nc2n[nH]c(C)c2)nc(Sc2c(F)cc(S(=O)(=O)Cc3c(F)c([N+](=O)[O-])ccc3)cc2)nc1N1CCOCC1	Centrinone	['Centrinone', '1798871-30-3', 'CHEMBL5185225', '2-((2-fluoro-4-((2-fluoro-3-nitrobenzyl)sulfonyl)phenyl)thio)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-morpholinopyrimidin-4-amine', '2-((2-fluoro-4-((2-fluoro-3-nitrobenzyl)sulfonyl)phenyl)thio)-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholinopyrimidin-4-amine', '2-({2-Fluoro-4-[(2-Fluoro-3-Nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-Methoxy-N-(3-Methyl-1h-Pyrazol-5-Yl)-6-(Morpholin-4-Yl)pyrimidin-4-Amine', '2-[[2-Fluoro-4-[[(2-fluoro-3-nitrophenyl)methyl]sulfonyl]phenyl]thio]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-morpholinyl)-4-pyrimidinamine', '{2-[2-Fluoro-4-(2-fluoro-3-nitro-phenylmethanesulfonyl)-phenylsulfanyl]-5-methoxy-6-morpholin-4-yl-pyrimidin-4-yl}-(5-methyl-1H-pyrazol-3-yl)-amine', '2-({2-fluoro-4-[(2-fluoro-3-nitrophenyl)methanesulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine', '2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine', 'Centrinone (LCR-263)', 'SCHEMBL18154649', 'LCR-263', 'LCR-263LCR-263', 'BCP17384', 'EX-A5292', 'YWC87130', 'BDBM50591939', 's7837', 'AKOS027423697', 'AKOS040741533', 'CS-4921', '2-((2-Fluoro-4-((2-fluoro-3-nitrobenzyl)sulfonyl)phenyl)thio)-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)', 'AC-36954', 'HY-18682', 'MS-30874', 'F85265', 'A903323', 'Q27454747', '2-({2-FLUORO-4-[(2-FLUORO-3-NITROPHENYL)METHANESULFONYL]PHENYL}SULFANYL)-5-METHOXY-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-(MORPHOLIN-4-YL)PYRIMIDIN-4-AMINE', '4J7', 'Centrinone', 'Centrinone', '1798871-30-3']	633.12758	1.99012	both	mcebio	pluskal_mce_1D1_J15_id
OGUCZBIQSYYWEF-UHFFFAOYSA-N	OGUCZBIQSYYWEF	C[N+]1([O-])CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1	C[N+]1([O-])CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1	Clozapine N-oxide	['Clozapine N-oxide', '34233-69-7', 'Clozapine-N-oxide', 'Clozapine (N-oxide)', '3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine', 'CHEMBL1688', 'MZA8BK588J', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine N-oxide', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e](1,4)diazepine N-oxide', 'NSC-750266', '4-(8-chloro-5H-dibenzo[b,e][1,4]diazepin-11-yl)-1-methylpiperazine 1-oxide', 'C18H19ClN4O', 'CNO', 'UNII-MZA8BK588J', 'N-Oxyclozapine', '5H-DIBENZO(B,E)(1,4)DIAZEPINE, 8-CHLORO-11-(4-METHYL-4-OXIDO-1-PIPERAZINYL)-', '5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-4-oxido-1-piperazinyl)-', 'VUFB-12426', 'Clozapine-N-oxide (M1)', 'SCHEMBL9014028', 'DTXSID50955778', 'CHEBI:169893', 'OGUCZBIQSYYWEF-UHFFFAOYSA-N', 'BCP28618', 'EX-A2353', 'BDBM50279241', 'HB1807', 'MFCD00210190', 'NSC750266', 'Clozapine N-oxide (CNO) (freebase)', 'AKOS005066164', 'CS-1618', 'NSC 750266', 'Clozapine N-oxide dihydrochloride- Bio-X', 'BC161997', 'BC162765', 'HY-17366', 'FT-0665138', 'W18756', 'J-019512', 'Q27284305', '5H-Dibenzo[b,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-, N-oxide', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,4]diazepine N-oxide', '(E)-4-(8-chloro-5H-dibenzo[b,e][1,4]diazepin-11-yl)-1-methylpiperazine 1-oxide', '5H-DIBENZO(b,e)(1,4)DIAZEPINE, 8-CHLORO-11-(4-METHYL-1-PIPERAZINYL)-, N-OXIDE', '8-Chloro-11-(4-methyl-4-oxido-1-pip erazinyl)-5H-dibenzo[b,e][1,4]diazepine', '8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine', '8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', 'Clozapine N-oxide', 'Clozapine N-oxide', '34233-69-7']	342.124739	2.538760000000001	positive	mcebio	pluskal_mce_1D1_J15_id
AIXMJTYHQHQJLU-UHFFFAOYSA-N	AIXMJTYHQHQJLU	COC(=O)CC1CC(c2ccc(O)cc2)=NO1	COC(=O)CC1CC(c2ccc(O)cc2)=NO1	ISO-1	['ISO-1', '478336-92-4', 'MIF Antagonist, ISO-1', 'methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate', 'MIF Antagonist', '5-Isoxazoleacetic acid, 4,5-dihydro-3-(4-hydroxyphenyl)-, methyl ester', '7QFF3Z0V9X', 'ISO 1', 'CHEMBL210858', 'MFCD22376813', '4,5-DIHYDRO-3-(4-HYDROXYPHENYL)-5-ISOXAZOLEACETIC ACID, METHYL ESTER; ISO-1', '4,5-dihydro-3-(4-hydroxyphenyl)-5-isoxazoleacetic acid, methyl ester', 'METHYL 2-[3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-1,2-OXAZOL-5-YL]ACETATE', 'UNII-7QFF3Z0V9X', 'Methyl 2-[3-(4-Hydroxyphenyl)-4,5-dihydroisoxazol-5-yl]acetate', 'IN1228', 'ISO1', 'ISO-1, MIF Antagonist', 'SCHEMBL668287', 'GTPL9984', 'ISO-1?', 'HMS3747E11', 'BCP15471', 'EX-A2475', 'BDBM50186426', 's7732', 'AKOS016011552', 'CCG-266827', 'CS-3224', 'US8618147, ISO-1', 'NCGC00379103-02', 'AC-36089', 'AS-53744', 'HY-16692', 'SY245019', 'I1119', 'P17039', 'Macrophage Migration Inhibitory Factor Antagonist', 'EN300-19054503', 'MIF Antagonist; Macrophage Migration Inhibitory Factor', 'Q27268714', '3-(4-hydroxyphenyl)-4,5-dihydro-5-isoxazoleacetic methyl ester', '4,5-Dihydro-3-(4-hydroxyphenyl)-5-isoxazoleacetic acid methyl ester', 'methyl 2-[3-(4-oxo-1-cyclohexa-2,5-dienylidene)-1,2-oxazolidin-5-yl]acetate', 'methyl 2-[3-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-oxazolidin-5-yl]acetate', 'DS-016983', '3-(4-Hydroxyphenyl)-2-isoxazoline-5-acetic acid methyl ester', 'ISO-1', 'ISO-1', '478336-92-4']	235.084458	0.93118	positive	mcebio	pluskal_mce_1D1_J15_id
QLFZZSKTJWDQOS-YDBLARSUSA-N	QLFZZSKTJWDQOS	COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O	CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O	Doramectin	"['Doramectin', '117704-25-3', 'Dectomax', 'Doramectina', 'Doramectine', 'Doramectinum', 'UK 67994', 'UK-67,994', 'UNII-KGD7A54H5P', 'KGD7A54H5P', 'DTXSID9048982', 'UK-67994', 'HSDB 7452', 'Doramectine [INN-French]', 'Doramectinum [INN-Latin]', 'Doramectina [INN-Spanish]', 'NSC-760342', 'L-701023', 'DTXCID5028908', 'EC 601-490-4', 'Avermectin A1a, 25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)-', 'L 701023', 'NSC 760342', 'Doramectine (INN-French)', 'Doramectinum (INN-Latin)', 'Doramectina (INN-Spanish)', 'DORAMECTIN (MART.)', 'DORAMECTIN [MART.]', ""(1'R,2S,4'S,5S,6R,8'R,10'E,12'R,13'S,14'E,20'R,21'R,24'S)-6-Cyclohexyl-21',24'-dihydroxy-12'-(((2R,4S,5S,6S)-5-(((2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy)-4-methoxy-6-methyloxan-2-yl)oxy)-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro(pyran-2,6'-tetracyclo(15.6.1.14,8.020,24)pentacosane)-10',14',16',22'-tetraen-2'-one"", 'Doraject', 'Doramecti', 'DectoGard', 'Doramectin [USAN:INN:BAN]', 'DectomaxPour-On', 'MFCD00894747', 'DectoGardPour-On', 'NCGC00185761-01', 'Cyclohexylavermectin B1', 'DORAMECTIN [MI]', 'UK 67,994', 'DORAMECTIN [INN]', 'DORAMECTIN [JAN]', 'DORAMECTIN [HSDB]', 'DORAMECTIN [USAN]', 'SCHEMBL118775', '25-cyclohexylavermectin B(1)', 'DORAMECTIN [GREEN BOOK]', 'CHEMBL2361641', 'Cyclohexylavermectin B1;Dectomax', 'EX-A3582', 'Tox21_113442', 'Dectomax Pour-on Solution for Cattle', 's5117', 'AKOS005146234', 'CCG-270566', 'CS-0736', 'DB11400', 'AC-27772', 'AS-17466', 'Doramectin 100 microg/mL in Acetonitrile', 'HY-17035', 'CAS-117704-25-3', 'Dectomax Injectable Solution for Cattle and Swine', 'Doramectin, Antibiotic for Culture Media Use Only', 'Q-201041', '25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)-Avermectin A1a', '25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)avermectin A(1a)', 'Avermectin A(sub 1a), 25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)-', ""(2aE,4E,8E)-(5'S,6S,6'R,7S,11R,13S,15S,17aR,20R,20aR,20bS)-6'-cyclohexyl-5',6,6',7,10,11,14,15,17a,20,20a,20b-dodecahydro-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxospiro"", 'Doramectin', 'Doramectin', '117704-25-3']"	898.507857	5.911600000000009	negative	mcebio	pluskal_mce_1D1_J16_id
NEXGBSJERNQRSV-UHFFFAOYSA-N	NEXGBSJERNQRSV	CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br	CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br	SBI-0206965	['SBI-0206965', '1884220-36-3', 'Sbi0206965', '2-((5-Bromo-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)oxy)-N-methylbenzamide', '2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide', '2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid', '2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzamide', 'EDJ', 'CHEMBL4128069', 'SCHEMBL17544844', 'SCHEMBL26708417', 'GTPL11339', 'EX-A747', 'BDBM379177', 'BCP23859', 'BCP29511', 'US10266549, Example 88', 'MFCD29472244', 'NSC784816', 's7885', 'US10266549, Example 171a', 'AKOS027328490', 'CCG-269603', 'CS-5016', 'NSC-784816', 'SBI 0206965', 'AC-32934', 'AS-56287', 'BS170577', 'HY-16966', 'SBI0206965; SBI 0206965', 'A900828', 'SBI-0206965, >=98% (HPLC)', '2-(5-Bromo-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-yloxy)-N-methylbenzamide', '2-[[5-Bromo-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]oxy]-N-methyl-benzamide', 'SBI-0206965', 'SBI-0206965', '1884220-36-3']	488.069532	1.03242	missing	mcebio	pluskal_mce_1D1_J16_id
YTZALCGQUPRCGW-ZSFNYQMMSA-N	YTZALCGQUPRCGW	C=Cc1c(C)c2cc3nc(cc4c(C)c(CCC(=O)OC)c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)[nH]4)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	C=Cc1c(C)c2cc3nc(cc4c(C)c(CCC(=O)OC)c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)[nH]4)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	Visudyne	['Visudyne', 'BPD verteporfin', 'Bpd-ma(sub C)', 'Verteporfin C isomer', 'WU713D62N9', 'UNII-WU713D62N9', 'CL-315555', '133513-12-9', 'verteporphin', '23H,25H-Benzo(b)porphine-9,13-dipropanoic acid, 18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-, 9-monomethyl ester, trans-', '(1): 3-[(23S,24R)-14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid.', '(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid', '(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester', '3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid', '9-Methyl-trans-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo(b)porphine-9,13-dipropanoate,DL-', 'UNII-0X9PA28K43', 'Verteporfin [USAN:USP:INN:BAN]', 'VERTEPORFIN-MAC', 'BPD-MA-A1', 'SCHEMBL6219', 'trans-3,4-Dicarboxy-4,4a-dihydro-4a,8,14,19-tetramethyl-18-vinyl-23H,25H-benzo(b)porphine-9,13-dipropionic acid 3,4,9-trimethyl ester', 'CHEMBL2052016', 'CHEMBL3822934', 'SCHEMBL14257223', 'CHEBI:60775', '0X9PA28K43', 'DTXSID001031353', 'EX-A1344', 'NSC836163', 's1786', 'CCG-270403', 'DB00460', 'NSC-836163', 'NCGC00346712-01', 'NCGC00346712-02', 'NCGC00346712-07', '23H,25H-Benzo(b)porphine-9,13-dipropanoic acid, 18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-, monomethyl ester, trans-', 'SW219955-1', 'AB01566862_01', 'A899099', 'J-005685', '3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid', 'Verteporfin C5 isomer', 'DTXSID30892511', 'J2.000.745A', '(2R,21S)-2,21-Dihydro-8-vinyl-2,7,12,18-tetramethyl-17-[2-(methoxycarbonyl)ethyl]-21,22-bis(methoxycarbonyl)-21H,23H-benzo[b]porphyrin-13-propionic acid', '(2R,21S)-8-Ethenyl-2,21-dihydro-13-(3-hydroxy-3-oxopropyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-22H,24H-benzo[b]porphyrin-21,22-dicarboxylic acid dimethyl ester', '129497-78-5', 'Verteporfin', 'Visudyne (TN)', 'SCHEMBL6218', 'Verteporfin (JAN/USP/INN)', 'SCHEMBL1230373', 'Verteporfin, >=94% (HPLC)', 'HY-B0146', 'AKOS015896072', 'AKOS037515819', 'CS-1950', 'D01162', 'Verteporfin, United States Pharmacopeia (USP) Reference Standard', 'CL 318952', 'Visudyne', 'Verteporfin', '129497-78-5']	718.300264	5.424720000000004	missing	mcebio	pluskal_mce_1D1_J16_id
FRZNJFWQVYAVCE-UHFFFAOYSA-N	FRZNJFWQVYAVCE	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1	443913-15-3	"['443913-15-3', 'p38-alpha MAPK-IN-1', 'p38-(alpha) MAPK-IN-1', 'p38-|A MAPK-IN-1', '1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea', 'CHEMBL101035', '1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea', '1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)phenyl)urea', 'p38-a MAPK-IN-1', 'BIRB0876BS', 'BIRB-796 derivative, 14', 'SCHEMBL12245427', 'p38-?? MAPK-IN-1', 'BDBM50115209', 'AKOS040733948', 'CS-7765', 'HY-18874', 'MS-28863', 'Q27464837', '1-(3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)phenyl)urea', '1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-yl-ethoxy)-phenyl]-urea', ""n-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-n'-[4-(2-morpholin-4-ylethoxy)phenyl]urea"", 'R39', '1-[1-(4-Methylphenyl)-3-tert-butyl-1H-pyrazole-5-yl]-3-[4-(2-morpholinoethoxy)phenyl]urea', 'p38-α MAPK-IN-1', '443913-15-3', 'p38-α MAPK-IN-1', '443913-15-3']"	477.27399	3.310160000000001	both	mcebio	pluskal_mce_1D1_J16_id
JKDGKIBAOAFRPJ-ZBINZKHDSA-N	JKDGKIBAOAFRPJ	CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F	CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12	PF-06650833	['PF-06650833', '1817626-54-2', 'zimlovisertib', 'Zimlovisertib [USAN]', 'S3F315JJXI', '1-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl)methoxy)-7-methoxyisoquinoline-6-carboxamide', 'CHEMBL4081711', 'PF 06650833', '1-[[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxo-2-pyrrolidinyl]methoxy]-7-methoxy-6-isoquinolinecarboxamide', '1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide', 'PF06650833', '1-{[(2s,3s,4s)-3-Ethyl-4-Fluoro-5-Oxopyrrolidin-2-Yl]methoxy}-7-Methoxyisoquinoline-6-Carboxamide', '6-Isoquinolinecarboxamide, 1-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxo-2-pyrrolidinyl)methoxy)-7-methoxy-', '6-Isoquinolinecarboxamide, 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxo-2-pyrrolidinyl]methoxy]-7-methoxy-', '8CG', 'Zimlovisertib [WHO-DD]', 'UNII-S3F315JJXI', 'ZIMLOVISERTIB [INN]', 'GTPL9667', 'SCHEMBL17136792', 'EX-A2502', 'BDBM50239499', 's8531', 'WHO 12020', 'US10329302, Example 344', 'US10793579, Example 374', 'US11702424, Example 374', 'AKOS030528051', 'CS-6078', 'DB15143', 'compound 40 [PMID: 28498658]', 'AC-35759', 'HY-19836', 'A901476', 'PF06650833, >=98% (HPLC)', '1-(((2S,3S,4S)-3-ETHYL-4-FLUORO-5-OXOPYRROLIDIN-2-YL)METHOXY)-7- METHOXYISOQUINOLINE-6-CARBOXAMIDE', 'MFCD30343869', 'PF-06650833', 'PF-06650833', '1817626-54-2']	361.143784	0.1758500000000003	positive	mcebio	pluskal_mce_1D1_J16_id
REQLACDIZMLXIC-UHFFFAOYSA-N	REQLACDIZMLXIC	O=S(=O)(NCCSSCCNS(=O)(=O)c1c(Cl)ccc(Cl)c1)c1c(Cl)ccc(Cl)c1	O=S(=O)(NCCSSCCNS(=O)(=O)c1c(Cl)ccc(Cl)c1)c1c(Cl)ccc(Cl)c1	KC7f2	"['KC7f2', '927822-86-4', ""N,N'-(disulfanediylbis(ethane-2,1-diyl))bis(2,5-dichlorobenzenesulfonamide)"", '2,5-dichloro-N-[2-[2-[(2,5-dichlorophenyl)sulfonylamino]ethyldisulfanyl]ethyl]benzenesulfonamide', '94C2DMM81L', ""N,N'-(Dithiodi-2,1-ethanediyl)bis(2,5-dichlorobenzenesulfonamide)"", ""N,N'-(Dithiodi-2,1-ethanediyl)bis[2,5-dichloro-benzenesulfonamide"", 'UNII-94C2DMM81L', 'SCHEMBL14063613', 'BCP16036', 'EX-A1116', 'MFCD22683809', 's7946', 'AKOS024458094', 'CCG-270095', 'CS-5069', 'KC7F2, >=98% (HPLC)', 'AC-35265', 'HY-18777', 'FT-0700409', 'N11409', 'A900114', 'J-690393', 'Q27271666', ""N,N'-(Dithiodi-2,1-ethanediyl)bis[2,5-dichlorobenzenesulfonamide"", 'KC7f2', 'KC7F2', '927822-86-4']"	567.874702	4.722380000000004	negative	mcebio	pluskal_mce_1D1_J16_id
VWNMWKSURFWKAL-HXOBKFHXSA-N	VWNMWKSURFWKAL	COc1cc2c(C(=O)CCC3CCN(CC#Cc4c(F)c(F)cc(F)c4)CC3C(=O)O)ccnc2cc1	COc1cc2c(C(=O)CC[C@@H]3CCN(CC#Cc4c(F)c(F)cc(F)c4)C[C@@H]3C(=O)O)ccnc2cc1	RPR-260243	['RPR-260243', '668463-35-2', 'RPR260243', '(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxo-propyl]-1-[3-(2,3,5-trifluoro-phenyl)-prop-2-ynyl]-piperidine-3-carboxylic acid', 'CHEMBL406931', '(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid', 'RPR 260243', 'CID 11466357', 'GTPL7657', 'SCHEMBL5185288', 'DTXSID90466757', 'VWNMWKSURFWKAL-HXOBKFHXSA-N', 'BDBM50376592', 'AKOS025404891', 'NCGC00402366-02', 'AC-37085', 'HY-16915', 'F85183', 'A914095', 'Q27088622', '(3R,4R)-4-[3-Oxo-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid', 'RPR-260243', 'RPR-260243', '668463-35-2']	510.176642	3.697750000000002	both	mcebio	pluskal_mce_1D1_J16_id
YNUAEEJQYHYLMS-UHFFFAOYSA-N	YNUAEEJQYHYLMS	O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1	O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1	Eleclazine	['Eleclazine', '1443211-72-0', 'GS-6615', 'Eleclazine [INN]', '4-(pyrimidin-2-ylmethyl)-7-(4-(trifluoromethoxy)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one', 'PUY08529FK', '4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one', '1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-(4-(trifluoromethoxy)phenyl)-', '1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-[4-(trifluoromethoxy)phenyl]-', 'Eleclazine [USAN:INN]', 'UNII-PUY08529FK', 'Eleclazine (USAN/INN)', 'ELECLAZINE [USAN]', 'Eleclazine(GS-6615)', 'ELECLAZINE [WHO-DD]', 'GTPL8413', 'CHEMBL3707392', 'SCHEMBL14480722', 'BCP32599', 'BDBM50563816', 'GS6615', 'MFCD28963966', 'AKOS030627706', 'DB12394', 'SB19622', 'AS-35245', 'NS00073613', 'D11155', 'A934123', 'GS-6615; GS 6615; GS6615', 'Q27077170', '4-(PYRIMIDIN-2-YLMETHYL)-7-(4-(TRIFLUOROMETHOXY)PHENYL)-3,4-DIHYDRO-1,4-BENZOXAZEPIN-5(2H)-ONE', 'J3.563.176C', '1448754-43-5', 'Eleclazine (hydrochloride)', 'Eleclazine hydrochloride', 'Eleclazine HCl', '4R1JP3Q4HI', '1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-[4-(trifluoromethoxy)phenyl]-, hydrochloride (1:1)', '1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-(4-(trifluoromethoxy)phenyl)-, hydrochloride (1:1)', '4-(Pyrimidin-2-ylmethyl)-7-(4-(trifluoromethoxy)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one hydrochloride', '4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride', 'UNII-4R1JP3Q4HI', 'SCHEMBL16989336', 'BCP32600', 'YHC75443', 'HY-16738A', 'MFCD30377215', 'AKOS032945010', 'CS-5828', 'GS-6615 hydrochloride; Eleclazine HCl', 'ELECLAZINE HYDROCHLORIDE [WHO-DD]', 'BS-15137', 'GS 6615 hydrochlorideGS 6615 hydrochloride', 'D84045', 'Eleclazine HCl;GS 6615 hydrochloride;GS6615 HCl', 'Q27260382', '1622226-81-6', '4-(pyrimidin-2-ylmethyl)-7-(4-(trifluoromethoxy)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one HCl', 'GS 6615 hydrochloride', 'Eleclazine', 'Eleclazine (hydrochloride)', '1448754-43-5']	415.114376	2.6627400000000003	positive	mcebio	pluskal_mce_1D1_J16_id
CPDGCAFPSYOTGO-UHFFFAOYSA-N	CPDGCAFPSYOTGO	COc1c(N2CCN(CCO)CC2)cc2c(Nc3c(F)cc(C)cc3)c(C(N)=O)nnc2c1	COc1c(N2CCN(CCO)CC2)cc2c(Nc3c(F)cc(C)cc3)c(C(N)=O)nnc2c1	azd7507	['azd7507', '1041852-85-0', 'AZD-7507', '4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide', 'CHEMBL2409407', 'SCHEMBL1276898', 'AMY16926', 'AZD7507?', 'EX-A2782', 'BDBM50492685', 'AKOS040741200', 'AC-31574', 'MS-28268', 'HY-117244', 'CS-0064524', 'D77979', '4-((2-fluoro-4-methylphenyl)amino)-6-(4-(2-hydroxyethyl)piperazin-1-yl)-7-methoxycinnoline-3-carboxamide', 'A16886', 'azd7507', 'AZD7507', '1041852-85-0']	454.212867	-0.0993599999999977	positive	mcebio	pluskal_mce_1D1_J16_id
VZZJRYRQSPEMTK-CALCHBBNSA-N	VZZJRYRQSPEMTK	Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2CC(C)OC(C)C2)cc1	Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1	Erismodegib	"['Erismodegib', 'Sonidegib', '956697-53-3', 'LDE225', 'NVP-LDE225', 'Odomzo', 'LDE-225', 'NVP-LDE 225', 'LDE 225', 'Odomozo', 'LDE225 (NVP-LDE225,Erismodegib)', 'UNII-0RLU3VTK5M', '0RLU3VTK5M', 'Sonidegib (LDE-225)', 'NVP-LDE-225', 'erismodegib (deleted INN)', 'LDE225 Diphosphate', ""N-(6-((2S,6R)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", 'CHEBI:90863', 'DTXSID501009335', '956697-53-3 (free base)', 'N-(6-((cis-2,6-Dimethylmorpholin-4-yl)-3-pyridyl)-2-methyl-3-(4-(trifluoromethoxy)phenyl)benzamide', ""N-(6-((2R,6S)-2,6-Dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", ""(1,1'-BIPHENYL)-3-CARBOXAMIDE, N-(6-((2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL)-3-PYRIDINYL)-2-METHYL-4'-(TRIFLUOROMETHOXY)-, REL-"", ""N-(6-((2R,6S)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""n-(6-((2r,6s)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", ""N-(6-(cis-2,6-Dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""N-[6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide"", 'N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide', 'Sonidegib [USAN:INN]', 'Erismodegib [USAN:INN]', 'sonidegibum', 'Sonidegib phospate', ""N-(6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide"", ""rel-N-(6-((2R,6S)-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide"", ""rel-N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide"", 'LDE225 (NVP-LDE225; Erismodegib)', 'SONIDEGIB [INN]', 'SONIDEGIB [MI]', 'Sonidegib (USAN/INN)', 'SONIDEGIB [USAN]', 'SONIDEGIB [WHO-DD]', 'NVP-LDE225(Erismodegib)', 'Sonidegib (NVP-LDE225)', 'MLS006011198', 'SCHEMBL554455', 'Smoothened Antagonist LDE225', 'GTPL8199', 'CHEMBL2105737', 'EX-A409', 'L01XX48', 'LDE225(NVP-LDE225)', 'DTXCID101436164', 'BCP02275', 'BDBM50394562', 'HY-16582A', 'MFCD16038928', 'NSC761385', 'NSC761386', 's2151', 'AKOS015994541', 'BCP9001014', 'CCG-264935', 'CS-0904', 'DB09143', 'EE-0005', 'NSC-761385', 'NSC-761386', 'LDE225 (NVP-LDE225, Erismodegib)', 'NCGC00250382-01', 'NCGC00250382-05', 'NCGC00250382-07', ""(1,1'-Biphenyl)-3-carboxamide, N-(6-((2R,6S)-2,6-dimethyl-4-morpholinyl)-3-pyridinyl)-2- methyl-4'-(trifluoromethoxy)-, rel-"", ""[1,1'-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(t"", 'AC-32799', 'HY-10296', 'SMR004702967', 'NS00072903', 'SW218115-2', 'D10119', 'EN300-7362818', 'BRD-K19796430-001-01-5', 'Q22075856', 'Z2588040168', ""N-(6-((2R,6S)-2,6-Dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'- (trifluoromethoxy)biphenyl-3-carboxamide"", ""N-[6-[(2R,6S)-2,6-Dimethyl-4-morphlinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""rel-N-[6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""[1,1'-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-, rel-"", 'LDE225 - NVP-LDE225', 'Erismodegib; LDE225; NVP-LDE225', 'Erismodegib', 'Sonidegib', '956697-53-3']"	485.192626	4.108450000000002	both	mcebio	pluskal_mce_1D1_J16_id
FZOFDZMKSAUTHT-OAQYLSRUSA-N	FZOFDZMKSAUTHT	O=C1Nc2ccccc2C2(CCN(CC(Cc3ccccc3)Nc3nc4c(cc(F)cc4)s3)CC2)N1	O=C1Nc2ccccc2C2(CCN(C[C@@H](Cc3ccccc3)Nc3nc4c(cc(F)cc4)s3)CC2)N1	(R)-NVS-ZP7-4	"['(R)-NVS-ZP7-4', 'AKOS040736275', 'HY-114395A', 'MS-29317', 'CS-0104622', ""1'-[(2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-phenylpropyl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one"", '(R)-NVS-ZP7-4', '(R)-NVS-ZP7-4', None]"	501.19986	4.285940000000003	both	mcebio	pluskal_mce_1D1_J17_id
RJJLUTWHJUDZFP-UHFFFAOYSA-N	RJJLUTWHJUDZFP	COc1c(-c2cc(Cl)ccc2)cc(Cc2ccc(NC(N)=O)cc2)cc1	COc1c(-c2cc(Cl)ccc2)cc(Cc2ccc(NC(N)=O)cc2)cc1	1155877-97-6	"['1155877-97-6', 'D159687', ""1-(4-((3'-Chloro-6-methoxy-[1,1'-biphenyl]-3-yl)methyl)phenyl)urea"", 'D-159687', '[4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]phenyl]urea', '4T436CO8BT', 'CHEMBL3184687', ""Urea, N-(4-((3'-chloro-6-methoxy(1,1'-biphenyl)-3-yl)methyl)phenyl)-"", ""Urea, N-[4-[(3'-chloro-6-methoxy[1,1'-biphenyl]-3-yl)methyl]phenyl]-"", 'UNII-4T436CO8BT', 'C21H19ClN2O2', 'SCHEMBL3466522', 'DTXSID40151141', 'RJJLUTWHJUDZFP-UHFFFAOYSA-N', 'BCP30853', 'EX-A3203', 'BDBM50457399', 'MFCD26793458', 'AKOS022171714', 'NCGC00345018-01', 'BS-14366', 'HY-15444', 'CS-0006508', 'N17072', 'D 159687', 'Q27260456', 'D-159687; D 159687', ""[4-(3'-chloro-6-methoxy-biphenyl-3-ylmethyl)-phenyl]-urea"", '[4-[[3-(3-chlorophenyl)-4-methoxy-phenyl]methyl]phenyl]urea', '1155877-97-6', 'D159687', '1155877-97-6']"	366.113506	3.764540000000001	negative	mcebio	pluskal_mce_1D1_J17_id
LLZQFAXTCYDVTR-UHFFFAOYSA-N	LLZQFAXTCYDVTR	O=C(CCl)c1c[nH]c2ccccc12	O=C(CCl)c1c[nH]c2ccccc12	28755-03-5	['28755-03-5', '3CAI', '2-Chloro-1-(1H-indol-3-yl)ethanone', '3-Chloroacetylindole', '2-Chloro-1-(1H-indol-3-yl)-ethanone', 'Ethanone, 2-chloro-1-(1H-indol-3-yl)-', '2-chloro-1-(1H-indol-3-yl)ethan-1-one', '3-(Chloroacetyl)indole', '3-[(chloro)acetyl]-indole', 'SCHEMBL3717752', 'DTXSID80182939', 'Ethanone,2-chloro-1-(3-indolyl)-', 'MFCD00464796', '3CAI, >=95% (HPLC)', 'Ethanone, 2-chloro-1H-indol-1-yl-', 'AKOS000111868', 'Ethanone, 2-chloro-1-(3-indolyl)-', '1-(1H-Indol-3-yl)-2-chloroethanone', 'CS-3179', 'NCGC00338893-01', '2-Chloro-1-(1H-indol-3-yl)ethanone #', 'BS-13730', 'HY-16666', 'PD040322', 'EN300-04394', 'AB01331437-02', 'AB01331437-03', 'A919083', 'Akt Inhibitor XIX, 3CAI - CAS 28755-03-5', 'Q27453386', 'Z56886524', '3-Chloroacetyl-1H-indole', '3-(Chloroacetyl)-1H-indole', 'ALBB-007717', 'STK325321', '28755-03-5', '3CAI', '28755-03-5']	193.029442	2.1062700000000003	negative	mcebio	pluskal_mce_1D1_J17_id
GTCSIQFTNPTSLO-RPWUZVMVSA-N	GTCSIQFTNPTSLO	CC(C)C(N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O	CC(C)[C@H](N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O	JD-5037	"['JD-5037', '1392116-14-1', 'JD5037', 'ENZ75DG2Z6', 'CHEMBL2153670', '(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide', '(S)-2-((((S)-3-(4-Chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-chlorophenylsulfonamido)methylene)amino)-3-methylbutanamide', 'Butanamide, 2-((((4S)-3-(4-chlorophenyl)-4,5-dihydro-4-phenyl-1H-pyrazol-1-yl)(((4-chlorophenyl)sulfonyl)amino)methylene)amino)-3-methyl-, (2S)-', 'JD 5037', 'UNII-ENZ75DG2Z6', 'SCHEMBL15451761', 'SCHEMBL17748178', 'SCHEMBL21804892', 'SCHEMBL22925180', 'GTPL10690', 'BDBM286106', 'DTXSID301030409', 'BCP23654', 'CRB-4001', 'EX-A2516', 'BDBM50392283', 's6735', 'AKOS040758590', 'CS-6325', 'AC-36112', 'HY-18697', 'MS-30319', 'JD-5037; JD 5037', ""US9517228, Example 4 (2S,4'S)"", 'A904239', '(S)-2-(((E)-((S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl)((4-chlorophenyl)sulfonamido)methylene)amino)-3-methylbutanamide', '(S)-2-((Z)-(((S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-chlorophenylsulfonamido)methylene)amino)-3-methylbutanamide', '(S)-2-((Z)-(((S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-chlorophenylsulfonamido)methylene)amino)-3-methylbutanamide;JD5037', 'JD 5037;JD5037', 'JD-5037', 'JD-5037', '1392116-14-1']"	571.121166	4.423870000000004	negative	mcebio	pluskal_mce_1D1_J17_id
YFHRCLAKZBDRHN-MRXNPFEDSA-N	YFHRCLAKZBDRHN	CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1	CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1	Ibiglustat	['Ibiglustat', 'Venglustat', '1401090-53-6', 'Genz-682452', 'SAR402671', 'GZ/SAR402671', 'Genz-682452-AA', 'GZ402671', 'Venglustat [USAN]', 'GZ-402671', 'BLP1XA3FZA', 'SAR-402671', 'Ibiglustat(Genz-682452', '(S)-Quinuclidin-3-yl (2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-yl)carbamate', '[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate', 'Carbamic acid, N-(1-(2-(4-fluorophenyl)-4-thiazolyl)-1-methylethyl)-, (3S)-1-azabicyclo(2.2.2)oct-3-yl ester', 'Carbamic acid, N-[1-[2-(4-fluorophenyl)-4-thiazolyl]-1-methylethyl]-, (3S)-1-azabicyclo[2.2.2]oct-3-yl ester', '(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate', '(3S)-1-Azabicyclo(2.2.2)octan-3-yl N-(2-(2-(4-fluorophenyl)-1,3-thiazol-4-yl)propan-2-yl)carbamate', 'Ibiglustat [INN]', 'UNII-BLP1XA3FZA', '(3S)-1-AZABICYCLO[2.2.2]OCTAN-3-YL N-{2-[2-(4-FLUOROPHENYL)-1,3-THIAZOL-4-YL]PROPAN-2-YL}CARBAMATE', 'VENGLUSTAT [INN]', 'Venglustat (USAN/INN)', 'VENGLUSTAT [WHO-DD]', 'CHEMBL4297611', 'SCHEMBL12615329', 'GTPL11550', 'YFHRCLAKZBDRHN-MRXNPFEDSA-N', 'GZ/SAR-402671', 'AMY19519', 'BGC09053', 'EX-A1870', 'BDBM50593123', 'MFCD28502073', 'NSC823013', 'WHO 10063', 'AKOS027337125', 'CS-6512', 'DB14966', 'NSC-823013', 'AC-35551', 'AS-52367', 'HY-16743', 'D11633', 'P14969', 'Q27274745', 'Z2327390275', '(1S,3R,4S)-Quinuclidin-3-yl (2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-yl)carbamate', '(S)-quinuclidin-3-yl 2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-ylcarbamate', '(S)-Quinuclidin-3-yl(2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-yl)carbamate', 'KYF', '1629063-78-0', 'Ibiglustat (L-Malic acid)', 'Ibiglustat L-malate', 'Venglustat malate', 'Ibiglustat succinate', 'Venglustat L-malate', 'Venglustat malate [USAN]', 'Genz-682452-AU', 'GZ/SAR402671A', '94855LQZ8D', 'SAR402671A', 'Venglustat malate (USAN)', 'Ibiglustat succinate (Venglustat (succinate); GZ/SAR402671 (succinate))', 'SAR-402671A', 'UNII-94855LQZ8D', 'Ibiglustat L-Malic acid', 'Venglustat (L-Malic acid)', 'GZ402671 (L-Malic acid)', 'GZ/SAR-402671A', 'SAR402671 (L-Malic acid)', 'SAR-402671 L-MALATE', 'HY-16743A', 'MS-29696', 'CS-0069906', 'D11634', 'Q27271654', '(2S)-2-HYDROXYBUTANEDIOIC ACID - (3S)-1- AZABICYCLO(2.2.2)OCT-3-YL (2-(2-(4-FLUOROPHENYL)-1,3-THIAZOL-4-YL)PROPAN-2-YL) CARBAMATE', 'Venglustat (L-Malic acid); SAR402671 (L-Malic acid); GZ402671 (L-Malic acid)', 'Ibiglustat', 'Ibiglustat (L-Malic acid)', '1629063-78-0']	389.157326	3.5699700000000023	positive	mcebio	pluskal_mce_1D1_J17_id
DRCVQVIMGSWRLN-UHFFFAOYSA-N	DRCVQVIMGSWRLN	O=C(c1cnc(C(=O)c2c[nH]c3c2ccc(O)c3)[nH]1)c1c[nH]c2ccccc12	O=C(c1cnc(C(=O)c2c[nH]c3c2ccc(O)c3)[nH]1)c1c[nH]c2ccccc12	Homocarbonyltopsentin	['Homocarbonyltopsentin', '172286-77-0', 'PK4C9', '[2-(6-hydroxy-1H-indole-3-carbonyl)-1H-imidazol-5-yl]-(1H-indol-3-yl)methanone', '(4-(1H-Indole-3-carbonyl)-1H-imidazol-2-yl)(6-hydroxy-1H-indol-3-yl)methanone', 'AKOS040740807', 'MS-25952', 'HY-117389', 'CS-0065845', '3-[[4-[(1H-Indole-3-yl)carbonyl]-1H-imidazole-2-yl]carbonyl]-1H-indole-6-ol', 'Homocarbonyltopsentin', 'Homocarbonyltopsentin', '172286-77-0']	370.10659	2.00181	both	mcebio	pluskal_mce_1D1_J17_id
NGWQZRWVYYFTHC-UHFFFAOYSA-N	NGWQZRWVYYFTHC	COc1cc2ncnc(Nc3c(C)ccc(NC(=O)c4cc(C(C)(C)C#N)ccc4)c3)c2cc1	COc1cc2ncnc(Nc3c(C)ccc(NC(=O)c4cc(C(C)(C)C#N)ccc4)c3)c2cc1	942507-42-8	['942507-42-8', 'AZ304', '3-(2-Cyanopropan-2-yl)-N-(3-((7-methoxyquinazolin-4-yl)amino)-4-methylphenyl)benzamide', '3-(2-cyanopropan-2-yl)-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide', 'AZ-304', 'SCHEMBL4746679', 'C27H25N5O2', 'BCP31900', 'EX-A2996', 'MFCD31812677', 's8755', 'ZB1523', 'AKOS037515646', 'AZ-304; AZ 304', 'AC-36282', 'BS-17942', 'HY-117273', 'CS-0064828', 'D80395', '942507-42-8', 'AZ304', '942507-42-8']	451.200825	3.547110000000002	both	mcebio	pluskal_mce_1D1_J17_id
YWLXLRUDGLRYDR-ZHPRIASZSA-N	YWLXLRUDGLRYDR	CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C	CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	10-Deacetylbaccatin III	['10-Deacetylbaccatin III', '32981-86-5', '10-Deacetylbaccatin', '10-Deacetylbaccatine III', '10-Deacetyl baccatin III', '4K6EWW2Z45', 'CHEBI:18193', '10-O-Deacetylbaccatin III', '10-DAB (10-Deacetylbaccatin)', '5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate', '10-DAB III', '10-DEACETYLBACCATIN-III', 'zoate', 'UNII-4K6EWW2Z45', 'NSC-251677', '10-DeacetylbaccatinIII', '10-deactyl baccatin III', 'SCHEMBL33495', '10-DB III', 'MLS006011993', 'Baccatin III, 10-Deacetyl-', 'CHEMBL393912', '10-DEACETYL-BACCATIN III', 'DTXSID80865659', 'YWLXLRUDGLRYDR-ZHPRIASZSA-N', 'EX-A3597', 'MFCD09027979', 's2409', '10.BETA.-DEACETYLBACCATIN III', 'AKOS025401509', 'CCG-269977', 'CS-1052', 'NSC 251677', '7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-', 'AC-20218', 'HY-16565', 'SMR004703546', 'D4148', 'NS00015516', 'F12951', 'AB01566852_01', 'A875464', 'Q163856', 'Q-200096', 'BRD-K96631475-001-04-0', '10-Deacetylbaccatin III from Taxus baccata, >=95% (HPLC)', '10-Deacetylbaccatin III, Antibiotic for Culture Media Use Only', '10-Deacetylbaccatin III; 10-DAB III; 10-Deacetyl Baccatin III;10-Deacetylbaccatin III', '(2AR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methan', '(2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1h-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl ben', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate', '7,11-METHANO-5H-CYCLODECA(3,4)BENZ(1,2-B)OXET-5-ONE, 12B-(ACETYLOXY)-12-(BENZOYLOXY)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,9,11-TETRAHYDROXY-4A,8,13,13-TETRAMETHYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)', 'ACT02594', '10-Deacetylbaccatin III', '10-Deacetylbaccatin III', '32981-86-5']	544.230847	1.0270900000000005	negative	mcebio	pluskal_mce_1D1_J17_id
OFUDZKKOKPGXOH-UHFFFAOYSA-N	OFUDZKKOKPGXOH	CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3	CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3	SYM2206	['SYM2206', '173952-44-8', 'SYM 2206', '8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide', '(+/-)-4-(4-AMINOPHENYL)-1,2-DIHYDRO-1-METHYL-2-PROPYLCARBAMOYL-6,7-METHYLENEDIOXYPHTHALAZINE', '8-(4-Aminophenyl)-5-methyl-N-propyl-[1,3]dioxolo[4,5-g]phthalazine-6(5H)-carboxamide', 'Biomol-NT_000221', 'BPBio1_001314', 'CHEMBL114898', 'SCHEMBL1055922', 'EX-A774', 'CHEBI:110162', 'HMS3267I05', 'HMS3411L14', 'HMS3675L14', 'BCP23833', 'YGA95244', 'MFCD00946571', 'AKOS015896865', 'CS-4925', 'NCGC00024904-02', 'AC-35297', 'AS-74448', 'HY-18689', 'FT-0643661', 'A857042', 'SR-01000597482', 'J-690239', 'SR-01000597482-1', 'BRD-A77218119-001-02-7', 'Q27189543', '1,3-Dioxolo[4,5-g]phthalazine-6(5H)-carboxamide,8-(4-aminophenyl)-5-methyl-N-propyl-', '8-(4-aminophenyl)-5-methyl-N-propyl-1,3-dioxolo[4,5-g]phthalazine-6(5H)-carboxamide', '8-(4-AMINOPHENYL)-5-METHYL-N-PROPYL-2H,5H,6H-[1,3]DIOXOLO[4,5-G]PHTHALAZINE-6-CARBOXAMIDE', 'Sym 2206 ( inverted exclamation markA)-4-(4-aminophenyl)-1,2-dihydro-1-methyl-2-propylcarbamoyl-6,7-methylenedioxyphthalazine', 'SYM-2206', 'DB-043963', 'SYM2206', 'SYM2206', '173952-44-8']	366.169191	1.77654	positive	mcebio	pluskal_mce_1D1_J17_id
UOHFCPXBKJPCAD-UHFFFAOYSA-N	UOHFCPXBKJPCAD	COc1ccc(C=C(C#N)C#N)cc1	COc1ccc(C=C(C#N)C#N)cc1	Tyrphostin A1	['Tyrphostin A1', 'Tyrphostin 1', '2826-26-8', '(4-Methoxybenzylidene)malononitrile', '2-[(4-methoxyphenyl)methylidene]propanedinitrile', '2-(4-Methoxybenzylidene)malononitrile', 'AG 9', 'Propanedinitrile,2-[(4-methoxyphenyl)methylene]-', 'Tyrphostin 1;AG9', '((4-Methoxyphenyl)methylene)methane-1,1-dicarbonitrile', '((4-Methoxyphenyl)methylene)propanedinitrile', '(p-Methoxybenzylidene)malononitrile', 'MFCD00019787', 'NSC637326', '2-[(4-methoxyphenyl)methylene]propanedinitrile', 'Propanedinitrile, ((4-methoxyphenyl)methylene)-', 'Propanedinitrile, [(4-methoxyphenyl)methylene]-', 'ag9', 'BiomolKI_000016', 'Maybridge1_003703', 'Lopac-T-7040', '(4-Anisylidene)malonitrile', 'BiomolKI2_000026', 'Tyrphostin 1, >=98%', 'Lopac0_001150', 'BMK1-C4', 'BSPBio_001198', 'KBioGR_000538', 'KBioSS_000538', '(p-Methoxybenzal)malononitrile', 'CHEMBL77456', 'BDBM4317', 'GTPL5917', 'p-methoxybenzylidenemalononitrile', 'SCHEMBL1982746', 'CHEBI:92740', 'HMS552A07', 'KBio2_000538', 'KBio2_003106', 'KBio2_005674', 'KBio3_000975', 'KBio3_000976', 'p-methoxybenzylidene-malononitrile', 'DTXSID10182508', 'NSC1343', 'Bio2_000439', 'Bio2_000919', 'HMS1362L19', 'HMS1792L19', 'HMS1990L19', 'HMS3229M13', 'HMS3263F21', 'HMS3403L19', '(4-Methoxybenzylidene)malodinitrile', 'NSC 1343', 'NSC-1343', 'Tox21_501150', 'HSCI1_000106', '.alpha.-Cyano-p-methoxycinnamonitrile', 'AKOS000357412', 'CCG-100620', 'CS-3182', 'LP01150', 'Malononitrile, (p-methoxybenzylidene)-', 'NSC-637326', 'SDCCGSBI-0051117.P003', 'IDI1_002194', '1,1-Dicyano-2-(4-methoxyphenyl)ethene', '2-(4-Methoxy-benzylidene)-malononitrile', '2-(4-Methoxybenzylidene)malononitrile #', 'benzylidenemalononitrile (BMN) deriv. 1', 'NCGC00016042-01', 'NCGC00016042-02', 'NCGC00016042-03', 'NCGC00016042-04', 'NCGC00016042-05', 'NCGC00016042-06', 'NCGC00016042-07', 'NCGC00016042-12', 'NCGC00094413-01', 'NCGC00094413-02', 'NCGC00094413-03', 'NCGC00094413-04', 'NCGC00094413-05', 'NCGC00261835-01', '2-Cyano-3-(p-methoxyphenyl)acrylonitrile', 'FM 00023', 'HY-16668', 'UPCMLD0ENAT0503-7296:001', 'Benzene, 1-methoxy-4-(2,2-dicyanoethenyl)', 'EU-0101150', 'FT-0618927', 'T3074', '6K-003', 'EN300-240249', 'T 7040', 'T72222', '2-[(4-methoxyphenyl)-methylene]-propanedinitrile', 'A923996', 'SR-01000076169', 'J-017022', 'SR-01000076169-1', 'BRD-K41996876-001-05-5', 'Q27074343', 'Z44300027', 'F0192-0840', '(R)-tert-butyl (6-(piperidine-2-carboxamido)hexyl)carbamate', 'InChI=1/C11H8N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H', '(4-methoxybenzylidene)propanedinitrile', 'MCK100800', 'STK046008', 'DB-047364', 'Tyrphostin 1; AG9', 'Tyrphostin A1', 'Tyrphostin A1', '2826-26-8']	184.063663	1.6086399999999998	missing	mcebio	pluskal_mce_1D1_J17_id
RKKFQJXGAQWHBZ-LICLKQGHSA-N	RKKFQJXGAQWHBZ	CCOc1c(OCC(=O)OC)c(Cl)cc(C=C2C(=O)N(c3ccccc3)N=C2C)c1	CCOc1c(OCC(=O)OC)c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1	SJ-172550	['SJ-172550', '431979-47-4', 'SJ 172550', 'Methyl 2-(2-chloro-6-ethoxy-4-((3-methyl-5-oxo-1-phenyl-1H-pyrazol-4(5H)-ylidene)methyl)phenoxy)acetate', 'MLS006011707', 'CHEMBL4303491', 'SCHEMBL22092449', 'SCHEMBL22092451', '2-[2-Chloro-4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid methyl ester', '2-[2-Chloro-4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-6-ethoxyphenoxy]aceticacidmethylester', 'AKOS000330842', 'AKOS040742634', 'CS-3177', 'CID 1317464', '2-[2-Chloro-4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-6-ethoxyphenoxy]-acetic acid methyl ester', 'BS-51438', 'HY-16664', 'methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate', 'SMR004703434', 'E76862', 'A913674', 'Methyl2-(2-chloro-6-ethoxy-4-((3-methyl-5-oxo-1-phenyl-1H-pyrazol-4(5H)-ylidene)methyl)phenoxy)acetate', 'STK165480', 'methyl {2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]phenoxy}acetate', 'SJ-172550', 'SJ-172550', '431979-47-4']	428.113899	2.736460000000001	missing	mcebio	pluskal_mce_1D1_J18_id
XRYJULCDUUATMC-CYBMUJFWSA-N	XRYJULCDUUATMC	CC(Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1	C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1	PKI-166	['PKI-166', '187724-61-4', 'PKI166', 'PKI 166', '9RIE5HW38P', 'NVP-PKI166', 'CGP-75166', 'CGP75166', 'CGP 75166', 'UNII-9RIE5HW38P', '4-(4-((1-phenylethyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-6-yl)-phenol, R-', '4-phenethylamino-6-(yderoxyl)phenyl-7H-pyrrolo(2,3-d)pyrimidine', '4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol', '4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[4,5-e]pyrimidin-6-yl]phenol', 'CHEMBL1914653', 'SCHEMBL177814', 'GTPL7642', 'CHEMBL1963502', 'PKI 166 [WHO-DD]', 'DTXSID801346629', 'BDBM50358046', 'PKI-75166', 'AKOS037643509', 'NCGC00387215-02', 'AS-16676', 'HY-117155', 'PKI-166, >=98% (HPLC)', 'CS-0064017', 'Q27088404', '1350639-79-0', 'PKI-166', 'PKI-166', '187724-61-4']	330.148061	2.797430000000001	both	mcebio	pluskal_mce_1D1_J18_id
DYLUUSLLRIQKOE-UHFFFAOYSA-N	DYLUUSLLRIQKOE	CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1	CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1	Enasidenib	['Enasidenib', '1446502-11-9', 'AG-221', 'IDHIFA', 'CC-90007 Free Base', 'AG-221 (Enasidenib)', 'Enasidenib [INN]', 'enasidenibum', 'UNII-3T1SS4E7AG', '2-Methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol', '3T1SS4E7AG', 'AG 221', 'AG-221(Enasidenib)', '2-methyl-1-((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2-(trifluoromethyl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)amino)propan-2-ol', 'CHEBI:145374', '2-Propanol, 2-methyl-1-((4-(6-(trifluoromethyl)-2-pyridinyl)-6-((2-(trifluoromethyl)-4-pyridinyl)amino)-1,3,5-triazin-2-yl)amino)-', '2-Propanol, 2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-', '2-Methyl-1-[(4-[6-(Trifluoromethyl)pyridin-2-Yl]-6-{[2-(Trifluoromethyl)pyridin-4-Yl]amino}-1,3,5-Triazin-2-Yl)amino]propan-2-Ol', '2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol', '2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl}amino)propan-2-ol', 'AG221', 'AG-221; Enasidenib', 'Enasidenib; AG-221', 'ENASIDENIB [MI]', 'Enasidenib (USAN/INN)', 'Enasidenib [USAN:INN]', 'ENASIDENIB [USAN]', 'ENASIDENIB [WHO-DD]', 'GTPL8960', 'CHEMBL3989908', 'SCHEMBL15102202', 'EX-A654', 'L01XX59', 'DYLUUSLLRIQKOE-UHFFFAOYSA-N', 'DTXSID801027942', 'HMS3873D03', 'AMY38698', 'BCP16041', 'BDBM50503251', 'MFCD29472245', 'NSC788120', 's8205', 'AKOS026750439', 'CCG-269476', 'CS-5017', 'DB13874', 'NSC-788120', 'SB19193', 'NCGC00479249-03', 'NCGC00479249-05', 'AC-31318', 'AS-75164', 'HY-18690', 'FT-0700204', 'NS00073630', 'D10901', 'A857662', 'EN300-21679954', 'J-690181', 'Q27077182', 'AG-221; AG 221; AG221; CC-90007; CC 90007; CC90007', '1802003-09-3', '69Q', 'Enasidenib mesylate', '1650550-25-6', 'AG-221 mesylate', 'Enasidenib mesilate', 'Enasidenib methanesulfonate', 'Enasidenib (mesylate)', 'UNII-UF6PC17XAV', 'UF6PC17XAV', 'CC-90007', 'Enasidenib mesylate [USAN]', '1650550-25-6 (mesylate)', '2-Propanol, 2-methyl-1-((4-(6-(trifluoromethyl)-2-pyridinyl)-6-((2-(trifluoromethyl)-4-pyridinyl)amino)-1,3,5-triazin-2-yl)amino)-, methanesulfonate (1:1)', 'Enasidenib mesylate (USAN)', '2-Methyl-1-((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2-(trifluoromethyl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)amino)propan-2-ol methanesulfonate', '2-Methyl-1-[4-(6-trifluoromethyl-pyridin-2-yl)-6-(2-trifluoromethyl-pyridin-4-ylamino)-[1,3,5]triazin-2-ylamino]-propan-2-ol mesylate', 'methanesulfonic acid;2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol', 'Idhifa (TN)', 'CHEMBL3989931', 'ENASIDENIB MESYLATE [MI]', 'SCHEMBL16448052', 'WLZ3769', 'ORZHZQZYWXEDDL-UHFFFAOYSA-N', 'DTXSID501027943', 'BCP26166', 'EX-A1972', 'ENASIDENIB MESYLATE [WHO-DD]', 'HY-18690A', 's4929', 'AKOS040745402', 'Enasidenib mesylate; AG-221 mesylate', 'AT36098', 'CS-7541', 'ENASIDENIB MESYLATE [ORANGE BOOK]', 'AC-31319', 'MS-30293', 'D11044', 'Q27291054', '2-Methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]- 6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin- 2-yl)amino]propan-2-ol methanesulfonate', 'B0084-470859', 'Enasidenib', 'Enasidenib (mesylate)', '1650550-25-6']	473.139877	2.6613300000000004	both	mcebio	pluskal_mce_1D1_J18_id
NCSHZXNGQYSKLR-UNOMPAQXSA-N	NCSHZXNGQYSKLR	Cc1cc(C=C2SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cnccc1	Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cnccc1	iCRT 14	['iCRT 14', '677331-12-3', 'iCRT14', 'iCRT-14', '(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione', 'CHEMBL3589010', '(5Z)-5-{[2,5-Dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene}-3-phenyl-1,3-thiazolidine-2,4-dione', 'CRT Inhibitor iCRT14', 'SCHEMBL12006920', 'DTXSID40421533', 'EX-A1707', 'BDBM50094602', 's8704', 'AKOS005266725', 'AKOS037645001', 'iCRT14, >=98% (HPLC)', 'CS-3178', '(5Z)-5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-3-phenyl-1,3-thiazolidine-2,4-dione', 'AS-55963', 'HY-16665', 'C16221', 'Q33641012', '5-[[2,5-Dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene]-3-phenyl-2,4-thiazolidinedion', '5-((2,5-Dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl)methylene)-3-phenylthiazolidine-2,4-dione', 'STK155594', 'J3.655.084H', 'iCRT 14', 'iCRT 14', '677331-12-3']	375.104148	3.9952900000000025	positive	mcebio	pluskal_mce_1D1_J18_id
QBLKUVUKIZEWAL-UHFFFAOYSA-N	QBLKUVUKIZEWAL	CCN1CCc2c(C1)sc(NC(=O)Nc1ccc(Cl)cc1)c2C(N)=O	CCN1CCc2c(C1)sc(NC(=O)Nc1ccc(Cl)cc1)c2C(N)=O	PROTO-1	['PROTO-1', '312951-85-2', '2-[(4-chlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide', 'CBMicro_046627', 'Oprea1_608416', 'SCHEMBL2682306', 'CHEMBL4092306', 'AKOS000365960', 'CS-4933', 'NCGC00283103-01', 'HY-18673', 'MS-26190', 'BIM-0046596.P001', 'F85272', 'AB01288522-01', '2-{[(4-chloroanilino)carbonyl]amino}-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide', 'STK447121', '2-{[(4-chlorophenyl)carbamoyl]amino}-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide', 'PROTO-1', 'PROTO-1', '312951-85-2']	378.091725	2.5970500000000003	negative	mcebio	pluskal_mce_1D1_J18_id
PKQXLRYFPSZKDU-QFIPXVFZSA-N	PKQXLRYFPSZKDU	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCN1CCN(C)CC1)N=C2c1ccc(Cl)cc1	1349719-98-7	['1349719-98-7', 'JQ-35, (S)-', '(S)-JQ-35', 'Ro-6870810', 'TEN-010', 'Bet inhibitor TEN-010', '(S)-JQ35', 'Bet inhibitor ro6870810', 'RO6870810', 'TA3QN7788D', 'TEN010', '(S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(3-(4-methylpiperazin-1-yl)propyl)acetamide', '6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetamide, 4-(4-chlorophenyl)-2,3,9-trimethyl-N-(3-(4-methyl-1-piperazinyl)propyl)-, (6S)-', 'UNII-TA3QN7788D', 'SCHEMBL881288', 'GTPL9118', 'CHEMBL4297423', 'RG 6146 [WHO-DD]', 'BDBM483491', 'Rg 6146', 'EX-A3890', 'ZDC71998', 'NSC816555', 'RG6146', 'AKOS040741901', 'DB15151', 'NSC-816555', '(S)?-?JQ-?35', 'MS-29956', 'US10925881, Name (S)-JQ35', 'HY-117286', 'CS-0064969', 'A936448', 'Q27896195', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide', '1349719-98-7', '(S)-JQ-35', '1349719-98-7']	539.223407	3.425090000000002	positive	mcebio	pluskal_mce_1D1_J18_id
CZGVOBIGEBDYTP-VSGBNLITSA-N	CZGVOBIGEBDYTP	CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1	CCCC[C@]1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)[C@@H](c2ccccc2)N1	Linerixibat	['Linerixibat', '1345982-69-5', 'GSK2330672', 'GSK-2330672', 'Iinerixibat', 'Linerixibat [USAN]', 'CHEMBL2387408', 'Linerixibat (USAN)', '386012Z45S', '3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]methylamino]pentanedioic acid', 'Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-', 'BDBM50434858', '3-((((3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepin-8-yl)methyl)amino)pentanedioic acid', 'CZGVOBIGEBDYTP-VSGBNLITSA-N', 'UNII-386012Z45S', 'Pentanedioic acid, 3-[[[(3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl]methyl]amino]-', 'LINERIXIBAT [INN]', 'LINERIXIBAT [JAN]', 'LINERIXIBAT [WHO-DD]', 'SCHEMBL2586025', 'BDBM47370', 'BCP17155', 'EX-A1180', 'VDC98269', 'MFCD28386358', 'WHO 10729', 'AKOS030526427', 'CS-5447', 'DB11729', 'GSK 2330672', 'AC-36158', 'AS-35059', 'HY-16643', 'NS00073125', 'D11539', 'US9040518, 26', 'J-690137', 'Q27256749', '3-((((3R,5R)-3-BUTYL-3-ETHYL-7-METHOXY-1,1-DIOXO-5-PHENYL-2,3,4,5-TETRAHYDRO- 1H-1.LAMBDA.6,4-BENZOTHIAZEPIN-8-YL)METHYL)AMINO)PENTANEDIOIC ACID', '3-({[(3R,5R)-3-butyl-3-ethyl-7-(methyloxy)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-8-yl]methyl}amino)pentanedioic acid', '3-[[[(3R,5R)-3-Bu-3-Et-2,3,4,5-tetrahydro-7-OMe-1,1-dioxido-5-Ph-1,4-benzothiazepin-8-yl]methyl]amino]pentanedioic acid', '3-[[[(3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl]methyl]amino]pentanedioic acid', 'GSK 2330672;GSK-2330672', 'Linerixibat', 'Linerixibat', '1345982-69-5']	546.239973	3.1735500000000005	both	mcebio	pluskal_mce_1D1_J18_id
YFHRCLAKZBDRHN-MRXNPFEDSA-N	YFHRCLAKZBDRHN	CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1	CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1	Ibiglustat	['Ibiglustat', 'Venglustat', '1401090-53-6', 'Genz-682452', 'SAR402671', 'GZ/SAR402671', 'Genz-682452-AA', 'GZ402671', 'Venglustat [USAN]', 'GZ-402671', 'BLP1XA3FZA', 'SAR-402671', 'Ibiglustat(Genz-682452', '(S)-Quinuclidin-3-yl (2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-yl)carbamate', '[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate', 'Carbamic acid, N-(1-(2-(4-fluorophenyl)-4-thiazolyl)-1-methylethyl)-, (3S)-1-azabicyclo(2.2.2)oct-3-yl ester', 'Carbamic acid, N-[1-[2-(4-fluorophenyl)-4-thiazolyl]-1-methylethyl]-, (3S)-1-azabicyclo[2.2.2]oct-3-yl ester', '(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate', '(3S)-1-Azabicyclo(2.2.2)octan-3-yl N-(2-(2-(4-fluorophenyl)-1,3-thiazol-4-yl)propan-2-yl)carbamate', 'Ibiglustat [INN]', 'UNII-BLP1XA3FZA', '(3S)-1-AZABICYCLO[2.2.2]OCTAN-3-YL N-{2-[2-(4-FLUOROPHENYL)-1,3-THIAZOL-4-YL]PROPAN-2-YL}CARBAMATE', 'VENGLUSTAT [INN]', 'Venglustat (USAN/INN)', 'VENGLUSTAT [WHO-DD]', 'CHEMBL4297611', 'SCHEMBL12615329', 'GTPL11550', 'YFHRCLAKZBDRHN-MRXNPFEDSA-N', 'GZ/SAR-402671', 'AMY19519', 'BGC09053', 'EX-A1870', 'BDBM50593123', 'MFCD28502073', 'NSC823013', 'WHO 10063', 'AKOS027337125', 'CS-6512', 'DB14966', 'NSC-823013', 'AC-35551', 'AS-52367', 'HY-16743', 'D11633', 'P14969', 'Q27274745', 'Z2327390275', '(1S,3R,4S)-Quinuclidin-3-yl (2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-yl)carbamate', '(S)-quinuclidin-3-yl 2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-ylcarbamate', '(S)-Quinuclidin-3-yl(2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-yl)carbamate', 'KYF', 'Venglustat; SAR402671; GZ402671', 'Ibiglustat', 'Ibiglustat', '1401090-53-6']	389.157326	3.5699700000000023	positive	mcebio	pluskal_mce_1D1_J18_id
JGWRKYUXBBNENE-UHFFFAOYSA-N	JGWRKYUXBBNENE	FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1	FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1	Pexidartinib	"['Pexidartinib', '1029044-16-3', 'PLX3397', 'PLX-3397', 'Turalio', 'Pexidartinib (PLX3397)', 'CML-261', 'Pexidartinib [INN]', 'pexidartinibum', 'UNII-6783M2LV5X', 'Pexidartinib [USAN]', '6783M2LV5X', '5-((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine', 'CHEMBL3813873', 'CHEBI:145373', 'MFCD28900745', '3-Pyridinemethanamine, N-(5-((5-chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-2-pyridinyl)-6-(trifluoromethyl)-', '5-[(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-{[6-(Trifluoromethyl)pyridin-3-Yl]methyl}pyridin-2-Amine', '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine', '5-((5-CHLORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL)-N-((6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHYL)PYRIDIN-2-AMINE', '5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine', 'PEXIDARTINIB [MI]', 'Pexidartinib(PLX3397)', 'Pexidartinib (USAN/INN)', 'Pexidartinib [USAN:INN]', 'PEXIDARTINIB [WHO-DD]', 'GTPL8710', 'SCHEMBL1267310', 'EX-A589', 'JGWRKYUXBBNENE-UHFFFAOYSA-N', 'DTXSID301026482', 'HMS3886D19', 'BCP15183', 'PLX 3397', 'BDBM50177716', 'NSC789300', 'NSC793434', 'NSC800843', 's7818', 'AKOS026750359', 'CCG-268862', 'DB12978', 'NSC-789300', 'NSC-793434', 'NSC-800843', 'SB19178', 'NCGC00480774-01', 'NCGC00480774-06', 'AC-30300', 'AS-74915', 'HY-16749', 'SY047897', 'FT-0699505', 'NS00073377', 'PLX 3397;PLX3397;PL-X3397', 'D11270', 'A856116', 'EN300-20611078', 'J-690008', 'Q25100640', 'B0084-470807', ""2(S)-Amino-3-(4-{2-amino-6-[2,2,2-trifluoro-1-(3'-fluoro-biphenyl-4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid hydrochloride"", '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridyl]methyl]pyridin-2-amine', '5-[[5-Chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-2-[[[6-(trifluoromethyl)-3-pyridyl]methyl]amino]pyridine', 'N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine', 'N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine;Pexidartinib', 'Pexidartinib hydrochloride', '2040295-03-0', 'PLX3397 HCl', 'Pexidartinib HCl', 'YS6WAI3XN7', 'UNII-YS6WAI3XN7', 'Pexidartinib (hydrochloride)', 'FP-113', 'PLX-3397 HCL', 'Pexidartinib hydrochloride [USAN]', 'PLX3397 HYDROCHLORIDE', 'PLX-3397 HYDROCHLORIDE', '(5-(5-Chloro-1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-pyridin-2-yl)-(6-trifluoromethyl-pyridin-3-ylmethyl)-amine hydrochloride salt', '2040295-03-0 (HCl)', '5-((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine hydrochloride', 'Pexidartinib hydrochloride (USAN)', '5-((5-CHLORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL)-N-((6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHYL)PYRIDIN-2-AMINE HYDROCHLORIDE', '5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine hydrochloride;5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine hydrochloride', '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine;hydrochloride', 'Turalio (TN)', 'Pexidartinib Monohydrochloride', 'Pexidartinib Hydrochloride Salt', 'CHEMBL3989973', 'SCHEMBL18207396', 'CJLUYLRKLUYCEK-UHFFFAOYSA-N', 'DTXSID001026483', 'BCP29551', 'EX-A3546', 'HY-16749A', 'PEXIDARTINIB HYDROCHLORIDE [JAN]', 'AC-36915', 'MS-28261', 'Pexidartinib hydrochloride (PLX-3397)?', 'PEXIDARTINIB HYDROCHLORIDE [WHO-DD]', 'CS-0092634', 'D11271', 'PEXIDARTINIB HYDROCHLORIDE [ORANGE BOOK]', '5((5-Chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3yl)methyl)pyridin-2-amine Monohydrochloride', '5-((5-Chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine monohydrochloride', '5-[(5-chloro-1H-pyrrolo[2, 3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine;hydrochloride', 'PLX 3397 HCl;PLX-3397 HCl;Pexidartinib HCl;Pexidartinib hydrochloride;PLX-3397 hydrochloride', 'DA-48267', 'PLX-3397 (hydrochloride)', 'Pexidartinib', 'Pexidartinib (hydrochloride)', '2040295-03-0']"	417.096808	4.200130000000002	both	mcebio	pluskal_mce_1D1_J18_id
IHAXLPDVOWLUOS-UHFFFAOYSA-N	IHAXLPDVOWLUOS	O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2	O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2	Setipiprant	['Setipiprant', '866460-33-5', 'ACT-129968', '2-(2-(1-naphthoyl)-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid', 'KYTH-105', 'BHF20LA2GM', 'Setipiprant(ACT129968)', 'ACT129968', '2-[8-fluoro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid', '5H-Pyrido(4,3-b)indole-5-acetic acid, 8-fluoro-1,2,3,4-tetrahydro-2-(1-naphthalenylcarbonyl)-', 'Setipiprant [INN]', 'UNII-BHF20LA2GM', 'Setipiprant [USAN:INN]', 'ACT 129968', 'Setipiprant (USAN/INN)', 'SETIPIPRANT [USAN]', 'SETIPIPRANT [WHO-DD]', 'SCHEMBL3089969', 'CHEMBL2386081', 'GTPL10180', 'DTXSID00235739', 'CHEBI:177430', 'AMY20695', 'BCP15981', 'EX-A1767', 'BDBM50434990', 'MFCD23136043', 's5753', 'AKOS016340337', 'BH-0015', 'CS-4940', 'DB12562', 'SB18924', 'compound 28 [PMID: 23721423]', 'AC-31955', 'HY-16635', 'Setipiprant(ACT-129968, KYTH-105)', 'FT-0774595', 'NS00073048', 'D10326', 'R10053', 'A934591', 'Q21098972', '2-(2-(1-naphthoyl)-8-fluoro-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)acetic acid', '2-(2-(1-Naphthoyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)acetic acid', '2-[8-luoro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid', '(8-Fluoro-2-(napthalene-1-carbonyl)-1,2,3,4-tetrahydro-5H-pyrido(4,3-b)indol-5-yl)acetic acid', '[8-Fluoro-2-(naphthalene-1-carbonyl)-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl]acetic acid', '5H-Pyrido(4,3-b)indole-5-acetic acid,8-fluoro-1,2,3,4-tetrahydro-2-(1- naphthalenylcarbonyl)-', '2-(1-Naphthylcarbonyl)-8-fluoro-1,2,3,4-tetrahydro-gamma-carboline-5-acetic acid', 'ACT-129968; KYTH-105', 'Setipiprant', 'Setipiprant', '866460-33-5']	402.137971	3.195730000000002	both	mcebio	pluskal_mce_1D1_J18_id
HZVLFTCYCLXTGV-UHFFFAOYSA-N	HZVLFTCYCLXTGV	CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	Grapiprant	['Grapiprant', '415903-37-6', 'CJ-023423', 'AAT-007', 'RQ-00000007', 'N-((4-(2-ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenethyl)carbamoyl)-4-methylbenzenesulfonamide', 'CJ 023423', 'CJ-023', 'CJ-023,423', 'RQ-7', 'MR-10A7', 'UNII-J9F5ZPH7NB', 'J9F5ZPH7NB', 'MR10A7', 'Benzenesulfonamide, N-(((2-(4-(2-ethyl-4,6-dimethyl-1H-imidazo(4,5-c)pyridin-1-yl)phenyl)ethyl)amino)carbonyl)-4-methyl-', 'CJ-023423;RQ-00000007;AAT-007', '1-(2-(4-(2-ethyl-4,6-dimethylimidazo(4,5-c)pyridin-1-yl)phenyl)ethyl)-3-(4-methylphenyl)sulfonylurea', '1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea', '2-ETHYL-4,6-DIMETHYL-1-(4-(2-(((((4-METHYLPHENYL)SULFONYL)AMINO)CARBONYL)AMINO)ETHYL)PHENYL)-1H-IMIDAZO(4,5-C)PYRIDINE', 'N-(((2-(4-(2-ETHYL-4,6-DIMETHYL-1H-IMIDAZO(4,5-C)PYRIDIN-1-YL)PHENYL)ETHYL)AMINO)CARBONYL)-4-METHYL-BENZENESULFONAMIDE', 'N-(((2-(4-(2-ETHYL-4,6-DIMETHYL-1H-IMIDAZO(4,5-C)PYRIDIN-1-YL)PHENYL)ETHYL)AMINO)CARBONYL)-4-METHYLBENZENESULFONAMIDE', 'Grapiprant [USAN:INN]', 'grapiprantum', 'Galliprant', 'Grapiprant (CJ-023423)', 'N-[([2-[4-(2-Ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]amino)carbonyl]-4-methylbenzenesulfonamide', 'GRAPIPRANT [MI]', 'GRAPIPRANT [INN]', 'Grapiprant (USAN/INN)', 'GRAPIPRANT [USAN]', 'GRAPIPRANT [WHO-DD]', 'SCHEMBL120428', 'GTPL5858', 'GRAPIPRANT [GREEN BOOK]', 'CHEMBL3039498', 'C26H29N5O3S', 'DTXSID60194419', 'HZVLFTCYCLXTGV-UHFFFAOYSA-N', 'RQ-07', 'BCP20570', 'EX-A2544', 'BDBM50107283', 's6694', 'AKOS030526811', 'AAT-007CJ-023423', 'CS-5392', 'DB12836', 'SB18902', 'AC-36123', 'AS-77380', 'CJ-023423 Hydrochloride Salt, Hydrate', 'HY-16781', 'CJ023,423', 'NS00072230', 'D10638', 'D83673', 'A900379', 'Q27077852', 'CJ-023423; RQ-00000007; AAT-007', 'Grapiprant; RQ-00000007; AAT-007; CJ-023423', 'N-(((2-(4-(2-ethyl-4,6-dimethyl-1H-imidazo(4,5-c)pyridin-1-yl) phenyl)ethyl)amino)carbonyl)-4-methylbenzenesulfonamide', 'N-((2,4-(2-ethyl-4,6-dimethyl-1H-imidazo(4,5-c)pyridin-1-yl)phenylethylamino)carbonyl)-4-methyl-benzenesulfonamide', 'N-(4-(2-Ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenethylcarbamoyl)-4-methylbenzenesulfonamide', '706802-34-8', 'A15964', 'B0084-470919', 'Benzenesulfonamide,N-[[[2-[4-(2-ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]amino]carbonyl]-4-methyl-', 'Grapiprant', 'Grapiprant', '415903-37-6']	491.199111	3.138770000000002	both	mcebio	pluskal_mce_1D1_J19_id
ITHSFXDGKQYOED-UHFFFAOYSA-N	ITHSFXDGKQYOED	OCCNCc1c(OCc2cc(C(F)(F)F)c(F)cc2)ccc(Br)c1	OCCNCc1c(OCc2cc(C(F)(F)F)c(F)cc2)ccc(Br)c1	USP25/28 inhibitor AZ1	['USP25/28 inhibitor AZ1', '2165322-94-9', 'USP25 and 28 inhibitor AZ-1', 'CHEMBL4442615', 'Ethanol, 2-[[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]amino]-', '2-((5-bromo-2-((4-fluoro-3-(trifluoromethyl)benzyl)oxy)benzyl)amino)ethanol', '2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol', 'C17H16BrF4NO2', 'SCHEMBL23683179', 'ITHSFXDGKQYOED-UHFFFAOYSA-N', 'BCP31311', 'EX-A3395', 'BDBM50514121', 's8904', 'AKOS040759228', 'WS-00837', 'HY-117370', 'CS-0065552', 'E74097', 'AZ1; AZ-1; AZ 1;USP25/28 inhibitor AZ1', 'EN300-6491167', 'Z3331411197', '2-(5-Bromo-2-(4-fluoro-3-(trifluoromethyl)benzyloxy)benzylamino)ethanol', '2-{[(5-bromo-2-{[4-fluoro-3-(trifluoromethyl)phenyl]methoxy}phenyl)methyl]amino}ethan-1-ol', 'AZ1', 'USP25/28 inhibitor AZ1', 'USP25/28 inhibitor AZ1', '2165322-94-9']	421.030054	3.6413600000000015	positive	mcebio	pluskal_mce_1D1_J19_id
HJORMJIFDVBMOB-LBPRGKRZSA-N	HJORMJIFDVBMOB	COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1	COc1c(OC2CCCC2)cc([C@@H]2CNC(=O)C2)cc1	(R)-(-)-Rolipram	['(R)-(-)-Rolipram', '85416-75-7', '(R)-ROLIPRAM', '(R)-4-(3-(cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one', '(-)-ROLIPRAM', '(4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2-ONE', 'R-Rolipram', 'Rolipram, (-)-', '(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one', 'DPX51KUP08', 'CHEMBL430893', 'CHEBI:40133', '(R)-4-(3-Cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one', '2-Pyrrolidinone, 4-(3-(cyclopentyloxy)-4-methoxyphenyl)-, (R)-', '2-Pyrrolidinone, 4-[3-(cyclopentyloxy)-4-methoxyphenyl]-, (4R)-', 'R-(-)-Rolipram', 'Rolipram, (R)-', 'UNII-DPX51KUP08', '2-PYRROLIDINONE, 4-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)-, (4R)-', '1xmy', 'NCGC00016899-01', 'CAS-61413-54-5', 'Tocris-0905', 'Tocris-1349', 'Tocris-1350', '1q9m', '1ro6', '3g4k', 'Lopac-R-6520', '(R)-Rolipram;(-)-Rolipram', 'SCHEMBL576805', 'DTXSID101318033', 'HMS3267P19', 'HMS3412I06', 'HMS3676I06', 'BCP14111', 'BDBM50042058', 'HB2898', 'HY-16900A', 'MFCD03093860', 'AKOS015891287', 'CCG-208064', 'CS-3246', 'DB04149', 'NCGC00015898-01', 'NCGC00015898-02', 'NCGC00015898-10', 'NCGC00016899-02', 'NCGC00016899-03', 'NCGC00016899-04', 'NCGC00016899-05', 'NCGC00024862-01', 'NCGC00024862-02', 'NCGC00024862-03', 'AC-22384', 'AS-31755', 'R0182', 'A863588', 'AE-641/11320426', 'SR-01000597573', 'SR-01000597573-1', 'BRD-K75516118-001-01-7', 'Q27094987', '4R)-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one', '(4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINONE', '(R)-(-)-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one', '(4R)-4-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)-2-PYRROLIDINONE', 'C16H21NO3', '(R)-Rolipram; (-)-Rolipram', '(R)-(-)-Rolipram', '(R)-(-)-Rolipram', '85416-75-7']	275.152144	1.64057	positive	mcebio	pluskal_mce_1D1_J19_id
GOHCTCOGYKAJLZ-UHFFFAOYSA-N	GOHCTCOGYKAJLZ	Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1	Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1	CTEP	['CTEP', '871362-31-1', '2-chloro-4-((2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)pyridine', 'CTEP (RO4956371)', 'mGluR5 inhibitor', '2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine', 'E3BWG5775S', 'CHEMBL3410223', 'RO 4956371;mGluR5 inhibitor', 'RO 4956371', '2-Chloranyl-4-(2-(2,5-dimethyl-1-(4-(trifluoromethyloxy)phenyl)imidazol-4-yl)ethynyl)pyridine', 'Pyridine, 2-chloro-4-(2-(2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)-', '[3H]CTEP', 'C19H13ClF3N3O', 'GOHCTCOGYKAJLZ-UHFFFAOYSA-N', 'RO4956371', 'UNII-E3BWG5775S', 'SCHEMBL608379', 'GTPL6408', 'GTPL6409', 'DTXSID50469986', 'EX-A095', 'HMS3651N19', 'HMS3884J20', 'BCP06140', 'BDBM50071375', 'MFCD22665726', 's2861', 'AKOS027301517', 'CCG-268547', 'compound 3 [PMID: 25565255]', 'CS-0974', 'NCGC00386156-06', 'AC-35775', 'AM808005', 'AS-17058', 'HY-15445', 'FT-0749890', 'SW219465-1', 'I10317', 'A922951', 'J-690373', 'Q5014559', 'DA-34960', 'RO 4956371; mGluR5 inhibitor', 'CTEP', 'CTEP', '871362-31-1']	391.069924	3.964680000000002	positive	mcebio	pluskal_mce_1D1_J19_id
QBKSWRVVCFFDOT-UHFFFAOYSA-N	QBKSWRVVCFFDOT	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	gossypol	"['gossypol', '303-45-7', '90141-22-3', '(-)-Gossypol', 'Pogosin', '(+)-Gossypol', 'Tash 1', '(R)-Gossypol', '(R)-(-)-Gossypol', 'No Fertil', '20300-26-9', 'AT 101', '(+/-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'BL 193', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", 'AT101', 'NSC 56817', 'Gossypol, (R)-', 'Gossypol, (S)-', 'NSC56817', 'NSC-56817', 'XNA7DR63CQ', 'NSC-624336', 'BRN 1917878', '8DY2X8LXW4', 'CHEMBL51483', 'KAV15B369O', 'DTXSID5023110', '303-45-7 (free)', ""2,2'-bi[8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene]"", ""2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", 'BL-193', 'MFCD00017352', 'NSC624336', 'NSC-726190', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-, (+)-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde', 'NCGC00016423-03', 'CAS-303-45-7', 'racemic-Gossypol', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde,1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", '4-08-00-03754 (Beilstein Handbook Reference)', 'DTXCID803110', '(+-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'Gossypol Sodium Salt', 'CCRIS 2689', 'Gissypol, (R)-', 'NSC-19048', 'Sodium Salt, Gossypol', '(S)-(+)-Gossypol', 'Gossypol, (+)-Isomer', 'Gossypol, (-)-Isomer', 'SR-01000597521', 'C30H30O8', 'Gossypol Dipotassium Salt', 'UNII-XNA7DR63CQ', 'Gossypol, (+-)-Isomer', 'Dipotassium Salt, Gossypol', 'UNII-8DY2X8LXW4', 'NSC 624336', 'ssypol', 'UNII-KAV15B369O', 'Thespesin', 'AI3-22957', 'HSDB 7872', 'Gossypol, 4', '(S)-Gossypol', 'GO3', 'Prestwick_1031', 'R-(-)-gossypol', 'Pogosin; AT101', 'Spectrum_000359', 'Spectrum_001521', 'Tocris-1964', 'ST065835', 'SpecPlus_000602', 'GOSSYPOL [MI]', 'GOSSYPOL [VANDF]', 'GOSSYPOL, R-', '1189561-66-7', 'Prestwick0_000677', 'Prestwick1_000677', 'Prestwick2_000677', 'Prestwick3_000677', 'Spectrum2_001472', 'Spectrum2_001624', 'Spectrum3_001102', 'Spectrum3_001516', 'Spectrum4_000846', 'Spectrum4_001931', 'Spectrum5_000693', 'Spectrum5_001035', ""8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", 'GOSSYPOL [MART.]', 'Gossypol from cotton seeds', 'UPCMLD-DP103', 'NCIMech_000271', 'cid_3503', 'SCHEMBL3939', 'BSPBio_000773', 'BSPBio_002804', 'BSPBio_003191', 'GOSSYPOL, (+)-', 'KBioGR_001451', 'KBioGR_002303', 'KBioSS_000839', 'KBioSS_002001', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (-)-"", 'MLS000028490', 'DivK1c_000173', 'DivK1c_006698', 'GOSSYPOL R-FORM [MI]', 'GOSSYPOL S-FORM [MI]', 'SPECTRUM1504019', 'SPBio_001423', 'SPBio_001687', 'SPBio_002694', 'BPBio1_000851', 'cid_227456', 'GTPL4204', 'UPCMLD-DP103:001', 'UPCMLD-DP103:002', 'BDBM23223', 'BDBM46555', 'KBio1_000173', 'KBio1_001642', 'KBio2_000839', 'KBio2_002001', 'KBio2_003407', 'KBio2_004569', 'KBio2_005975', 'KBio2_007137', 'KBio3_002024', 'KBio3_002691', 'EX-A068', 'NINDS_000173', 'QBKSWRVVCFFDOT-UHFFFAOYSA-N', 'HMS1570G15', 'HMS2097G15', 'HMS3262J15', 'HMS3268O22', 'HMS3413L10', 'HMS3651C18', 'HMS3677L10', 'HMS3868F13', '(+/-)-Gossypol from cotton seeds', 'BCP03607', 'Tox21_110434', 'Tox21_500847', 'CCG-35400', 'HB0304', 'NSC726190', 'NSC728875', 's6852', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahyd"", 'AKOS002140475', 'Tox21_110434_1', 'AT25344', 'BCP9000332', 'CS-0966', 'DB13044', 'LMPR0103330002', 'LP00847', 'NSC 726190', 'NSC-728875', 'SB17342', 'SDCCGSBI-0051726.P004', 'IDI1_000173', 'SMP2_000170', 'NCGC00016423-01', 'NCGC00016423-02', 'NCGC00016423-04', 'NCGC00016423-05', 'NCGC00016423-06', 'NCGC00016423-07', 'NCGC00016423-08', 'NCGC00016423-09', 'NCGC00016423-10', 'NCGC00016423-12', 'NCGC00016423-14', 'NCGC00016423-15', 'NCGC00016423-17', 'NCGC00016423-34', 'NCGC00025331-01', 'NCGC00025331-02', 'NCGC00025331-03', 'NCGC00025331-04', 'NCGC00025331-06', 'NCGC00025331-07', 'NCGC00261532-01', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-2,3,8-trihy droxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'AC-20251', 'AC-30274', 'AC-34521', 'AS-55885', 'BP-25397', 'HY-13407', 'HY-15464', 'NCI60_001588', 'NCI60_004391', 'SMR000058386', 'BCP0726000183', 'AB00052921', 'FT-0631917', 'NS00069172', 'SW197103-2', 'C07667', 'A820340', 'Q411882', 'J-017920', 'SR-01000597521-1', 'SR-01000597521-5', 'SR-01000597521-6', '(+/-)-Gossypol from cotton seeds, >=95% (HPLC)', 'BRD-K19295594-001-06-9', 'BRD-K19295594-001-10-1', 'BRD-K19295594-015-02-8', '( inverted exclamation markA)-GOSSYPOL FROM COTTON SEEDS', ""8-Formyl-1,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", ""(+/-)-2,2'-bis(8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene)"", ""(-)-2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", ""(2,8'-dicarboxaldehyde, 1,1',6,6'7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(R)-2,2'-BIS(8-FORMYL-1,6,7-TRIHYDROXY-5-ISOPROPYL-3-METHYLNAPHTHALENE)"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(+)1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (2S)-"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (S)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'- hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1- methylethyl)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", '7-(8-Formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl))-2,3,8-trihydroxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'ethanoic acid;7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde', 'ALBB-033351', 'STK063457', 'DB-047766', 'A15004', ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6'-Tetrahydroxy-3,3'-dimethyl-5,5'-diisopropyl-8,8'-bis(hydroxymethylene)-2,2'-binaphthalene-7,7'(8H,8'H)-dione"", '(S)-Gossypol (acetic acid)', 'Gossypol acetic acid', '12542-36-8', 'gossypol-Acetic acid', 'Gossypol acetate', '866541-93-7', 'Acetate gossypol', 'Gossypol (acetic acid)', '5453-04-3', '(-)-Gossypol acetic acid', '(R)-Gossypol acetic acid', '(R)-(-)-Gossypol acetic acid', 'Gossypol acetate, (R)-', '(S)-Gossypol acetic acid', 'Gossypol acetic acid, R-', 'AT-101 (acetic acid)', 'Gossypol acetic acid, (R)-', 'R-(-)-gossypol acetic acid', 'Gossypol acetic acid clathrate', 'GOSSYPOLACETATE', 'NSC 19048', 'U9GNI6VT5N', '(+/-)-Gossypol acetic acid', 'MLS000028630', 'MLS002702979', 'NSC19048', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'SMR000058743', '12542-36-8 (ACETIC ACID)', ""acetic acid compound with (S)-1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde (1:1)"", '115038-46-5', '(+/-)-Gossypol-acetic acid;BL 193 (acetic acid)', 'UNII-U9GNI6VT5N', 'Acetate-gossypol', 'GossypolAcOHSalt', 'Aceticacidgossypol', 'Gossypol xAcetate', 'Gossypol AcOH Salt', 'AT101 acetate', 'AT 101 acetic acid', 'Opera_ID_1014', 'Gossypol acetic acid [MI]', 'SCHEMBL352576', '(R)-Gossypol acetic acid salt', '(S)-Gossypol acetic acid salt', 'CHEMBL1516388', 'Gossypol acetic acid [WHO-DD]', 'HMS500I15', 'DTXSID90921593', 'HMS3651H13', 'BCP09006', 'BCP24040', 'CCG-39212', 'HY-15464A', 'MFCD00058385', 'NSC727858', 's2303', 's2812', 'AKOS022188380', 'AT-101 (AT101)', 'CS-3859', 'NSC-727858', 'NCGC00178279-01', 'AC-34098', 'AS-15487', 'HY-17510', 'DB-081879', 'FT-0686636', 'FT-0768953', 'G0543', 'SW197103-3', 'A13578', 'A14795', 'A16323', 'F85115', 'F85296', '()-Gossypol-acetic acid;BL 193 (acetic acid)', '( inverted exclamation markA)-Gossypol-acetic acid', 'A900030', 'A920161', 'J-005228', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-8,8'-dicarbaldehyde - acetic acid (1:1)"", '732279-26-4', ""acetic acid compound with 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde (1:1)"", ""Acetic acid--1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)[2,2'-binaphthalene]-8,8'-dicarbaldehyde (1/1)"", 'aceticacid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'AT 101 acetic acid; AT101 acetic acid;AT-101 acetic acid; (-)-Gossypol acetic acid; (R)-Gossypol acetic acid; Gossypol acetic acid', '(S)-(+)-Gossypol acetic acid', 'gossypol', '(S)-Gossypol (acetic acid)', '1189561-66-7']"	518.194068	2.04266	negative	mcebio	pluskal_mce_1D1_J19_id
AKJHMTWEGVYYSE-FXILSDISSA-N	AKJHMTWEGVYYSE	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1	FENRETINIDE	"['FENRETINIDE', '65646-68-6', 'N-(4-Hydroxyphenyl)retinamide', '4-HPR', '4-hydroxyphenylretinamide', '4-Hydroxyphenyl retinamide', 'Retinoic acid p-hydroxyanilide', ""all-trans-4'-Hydroxyretinanilide"", 'McN-R-1967', 'Fenretinida', 'Fenretinidum', '4-hydroxy(phenyl)retinamide', 'N-(4-Hydroxyphenyl)all-Trans Retinamide', 'Retinamide, N-(4-hydroxyphenyl)-', 'Rii retinamide', 'Retinoic acid p-hydroxyphenylamide', '4-(hydroxyphenyl)retinamide', '15-[(4-hydroxyphenyl)amino]retinal', 'MFCD00792674', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide', 'NSC-760419', '187EJ7QEXL', 'CHEMBL7301', 'MLS002701698', 'DTXSID2032005', 'CHEBI:42588', 'NSC-374551', 'NCGC00090752-03', 'Fenretinidum [Latin]', 'DTXCID0012005', 'Fenretinida [Spanish]', '4HPR', 'Fenretinide [USAN:INN]', 'SMR001456303', 'CAS-65646-68-6', 'CCRIS 3260', 'SR-01000075917', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide', 'UNII-187EJ7QEXL', 'BRN 5769490', 'SYT-101', 'ST-602', 'Fenretinide; 4-HPR', 'Fenretinide (4-HPR)', 'p-Hydroxyphenylretinamide', 'FENRETINIDE [MI]', 'Spectrum5_001939', 'FENRETINIDE [INN]', 'Fenretinide (USAN/INN)', 'FENRETINIDE [USAN]', 'FENRETINIDE [VANDF]', 'FENRETINIDE [MART.]', 'Lopac0_000625', 'SCHEMBL11703', 'SCHEMBL11704', 'BSPBio_001419', 'FENRETINIDE [WHO-DD]', 'MLS001055399', 'MLS006010811', 'BML2-E08', 'N-(4-hydroxyphenyl)-retinamide', 'SCHEMBL15703189', 'CHEBI:92493', 'AMY9087', '15-(4-Hydroxyanilino)retinal #', 'HMS1361G21', 'HMS1791G21', 'HMS1989G21', 'HMS2089B17', 'HMS3261N12', 'HMS3402G21', 'HMS3412M06', 'HMS3676M06', 'Pharmakon1600-01505602', 'BCP06908', 'EX-A4102', 'N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide', 'Tox21_111007', 'Tox21_200989', 'Tox21_500625', '1-enyl)nona-2,4,6,8-tetraenamide', 'BDBM50092055', 'HSCI1_000112', 'NSC374551', 'NSC760419', 's5233', 'CALIX[4!-BIS-CROWN-6,95', 'AKOS024456572', 'Tox21_111007_1', 'CCG-204713', 'CS-0789', 'DB05076', 'LP00625', 'MK-4016', 'N-(4-hydroxyphenyl)retinamide, 4-HPR', 'NSC 760419', 'SDCCGSBI-0050606.P002', 'all-trans-n-(4-hydroxyphenyl)retinamide', 'dimethyl-9-(2,6,6-trimethylcyclohex-', 'IDI1_033889', 'Retinoic acid p-hydroxyanilide, >=95%', 'NCGC00090752-01', 'NCGC00090752-02', 'NCGC00090752-04', 'NCGC00090752-05', 'NCGC00090752-06', 'NCGC00090752-07', 'NCGC00090752-09', 'NCGC00090752-10', 'NCGC00090752-11', 'NCGC00090752-12', 'NCGC00090752-20', 'NCGC00258542-01', 'NCGC00261310-01', 'AS-59667', 'BP-13369', 'HY-15373', 'SMR000677938', 'EU-0100625', 'H1464', 'NS00069470', 'D04162', 'H 7779', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-', 'AB00172992-07', 'A835178', 'Q5443576', 'SR-01000075917-1', 'SR-01000075917-4', 'N-(4-HYDROXYPHENYL)-ALL-TRANS-VITAMIN A AMIDE', '(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid (4-hydroxy-phenyl)-amide', '(2E,4E,6E,8E)-N-(4-Hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenamide', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide;Fenretinide', '2,6,8-Nonatetraenamide, N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl-, (all-E)-', '3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid (4-hydroxy-phenyl)-amide', '4-HPR;(4-Hydroxyphenyl)retinamide', 'N-(4-Hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-2,4,6,8-nonatetraeneamide', 'FENRETINIDE', 'Fenretinide', '65646-68-6']"	391.251129	6.019280000000006	missing	mcebio	pluskal_mce_1D1_J19_id
TXGKRVFSSHPBAJ-JKSUJKDBSA-N	TXGKRVFSSHPBAJ	NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cc(-n2nccn2)ccc1	NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-n2nccn2)ccc1	PRT062607	['PRT062607', '1370261-96-3', 'PRT-062607', '2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide', 'P505-15', 'CHEMBL2177736', 'K9C42672RH', '1194954-52-3', 'BIIB-057', '2-{[(1r,2s)-2-Aminocyclohexyl]amino}-4-{[3-(2h-1,2,3-Triazol-2-Yl)phenyl]amino}pyrimidine-5-Carboxamide', '4-((3-(2H-1,2,3-Triazol-2-yl)phenyl)amino)-2-(((1R,2S)-2-aminocyclohexyl)amino)pyrimidine-5-carboxamide', '4-(3-(2H-1,2,3-Triazol-2-yl)phenylamino)-2-((1R,2S)-2-aminocyclohexylamino)pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, 2-(((1R,2S)-2-aminocyclohexyl)amino)-4-((3-(2H-1,2,3-triazol-2-yl)phenyl)amino)-', '5-Pyrimidinecarboxamide, 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[3-(2H-1,2,3-triazol-2-yl)phenyl]amino]-, rel-', 'PRT-2607', '4-(3-(2H-1,2,3-Triazo-2-yl)phenylamino)-2-((1R,2S)-2-aminocyclohexylamino) pyrimidine-5-carboxamide acetate', 'TXGKRVFSSHPBAJ-JKSUJKDBSA-N', '3YT', '5-Pyrimidinecarboxamide, 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[3-(2H-1,2,3-triazol-2-yl)phenyl]amino]-', 'P505-15;PRT-2607;BIIB-057', 'BIIB057', 'SCHEMBL899872', 'UNII-K9C42672RH', 'GTPL8070', 'AMY9038', 'EX-A1592', 'BDBM50400047', 'NSC776786', 'AKOS025290289', 'CS-3535', 'NSC-776786', 'PRT 062607', 'NCGC00351606-09', '2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[3-(2H-1,2,3-triazol-2-yl)phenyl]amino]-5-pyrimidinecarboxamide', 'HY-15322', 'E98978', 'P 505-15', 'BRD-K53734668-003-04-6', 'Q27088231', 'P505-15, PRT062607,PRT-2607, BIIB-057', '4-(3-(2H-1,2,3-TRIAZO-2-YL)PHENYLAMINO)-2-((1R,2S)-2-AMINOCYCLOHEXYLAMINO) PYRIMIDINE-5-CARBOXAMIDE', 'rel-4-((3-(2H-1,2,3-Triazol-2-yl)phenyl)amino)-2-(((1R,2S)-2-aminocyclohexyl)amino)pyrimidine-5-carboxamide', '1370261-97-4', 'PRT062607 (Hydrochloride)', 'PRT062607 Hydrochloride', 'PRT062607 HCl', 'PRT062607 (P505-15) HCl', 'PRT062607 (P505-15, BIIB057) HCl', '2-[[(1R,2S)-2-Aminocyclohexyl]amino]-4-[[3-(2H-1,2,3-triazol-2-yl)phenyl]amino]-5-pyrimidinecarboxamide Hydrochloride', '2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;hydrochloride', '5-Pyrimidinecarboxamide, 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[3-(2H-1,2,3-triazol-2-yl)phenyl]amino]-, hydrochloride (1:1)', 'P505-15 hydrochloride', 'SCHEMBL900878', 'EX-A1591', 'VEC26196', 'VEC26197', 'MFCD25976708', 's8032', 'CCG-269003', 'CS-1488', 'AC-35947', 'AS-75131', 'HY-15323', 'J-006951', '1370261-97-4,1370261-96-3(free base)', 'PRT062607 (P505-15, PRT2607, BIIB057) HCl', 'P505-15 HCl salt, PRT062607 HCl salt,PRT-2607 HCl salt, BIIB-057 HCl salt', '2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide hydrochloride', '4-((3-(2H-1,2,3-Triazol-2-yl)phenyl)amino)-2-(((1R,2S)-2-aminocyclohexyl)amino)pyrimidine-5-carboxamide hydrochloride', 'PRT062607', 'PRT062607 (Hydrochloride)', '1370261-97-4']	393.202556	0.1950500000000008	both	mcebio	pluskal_mce_1D1_J19_id
HJMQDJPMQIHLPB-UHFFFAOYSA-N	HJMQDJPMQIHLPB	COc1c(OC(F)F)ccc(-c2n[nH]c(=O)cc2)c1	COc1c(OC(F)F)ccc(-c2n[nH]c(=O)cc2)c1	zardaverine	['zardaverine', '101975-10-4', 'Zardaverine [INN]', 'Zardaverina', 'Zardaverinum', '6-(4-(Difluoromethoxy)-3-methoxyphenyl)-3(2H)-pyridazinone', '6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE', 'TQ358GWH6Y', '6-(4-Difluoromethoxy-3-methoxyphenyl)-3(2H)-pyridazinone', 'CHEMBL313842', 'DTXSID8042559', '6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one', 'CHEBI:46548', 'NCGC00016106-04', '3-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-one', 'CAS-101975-10-4', '3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]- [CAS]', 'DTXCID6022559', '6-(4-(difluoromethoxy)-3-methoxyphenyl)pyridazin-3(2H)-one', '6-[4-(Difluoromethoxy)-3-methoxyphenyl]-3(2H)-pyridazinone', 'Zardaverinum [INN-Latin]', 'Zardaverina [INN-Spanish]', 'SMR000449313', 'SR-01000076204', 'UNII-TQ358GWH6Y', 'Zaradaverine', '3(2H)-Pyridazinone,6-[4-(difluoromethoxy)-3-methoxyphenyl]-', '1mkd', '1xor', 'Tocris-1046', 'Prestwick0_000977', 'Prestwick1_000977', 'Prestwick2_000977', 'Prestwick3_000977', 'Lopac-Z-3003', 'UPCMLD-DP159', 'Lopac0_001260', 'SCHEMBL13334', 'BSPBio_001013', 'BSPBio_001346', 'KBioGR_000066', 'KBioSS_000066', 'MLS000758207', 'MLS001401422', 'SPBio_002924', 'BPBio1_001115', 'SCHEMBL14810549', 'UPCMLD-DP159:001', 'UPCMLD-DP159:002', 'BDBM14769', 'KBio2_000066', 'KBio2_002634', 'KBio2_005202', 'KBio3_000131', 'KBio3_000132', 'Bio2_000066', 'Bio2_000546', 'HMS1361D08', 'HMS1571C15', 'HMS1791D08', 'HMS1989D08', 'HMS2051O09', 'HMS2090L06', 'HMS2098C15', 'HMS2235H08', 'HMS3267C08', 'HMS3370L18', 'HMS3393O09', 'HMS3402D08', 'HMS3412C09', 'HMS3676C09', 'HMS3715C15', 'BCP06509', 'Tox21_110307', 'MFCD00867059', 'AKOS024456348', 'Tox21_110307_1', 'Zardaverine phosphodiesterase inhibitor', 'CCG-100782', 'CCG-205334', 'DB02918', 'NC00032', 'Zardaverine, phosphodiesterase inhibitor', 'IDI1_033816', 'NCGC00016106-01', 'NCGC00016106-02', 'NCGC00016106-03', 'NCGC00016106-05', 'NCGC00016106-06', 'NCGC00016106-07', 'NCGC00016106-08', 'NCGC00016106-09', 'NCGC00016106-10', 'NCGC00016106-11', 'NCGC00016106-13', 'NCGC00024963-01', 'NCGC00024963-02', 'NCGC00024963-03', 'NCGC00024963-04', 'NCGC00024963-05', 'BZ161227', 'HY-15485', 'MS-23783', 'SBI-0051227.P002', 'AB00513983', 'EU-0101260', 'FT-0631019', 'NS00070483', 'E98661', 'Z 3003', 'AB00513983-03', 'A902439', 'J-000529', 'SR-01000076204-1', 'SR-01000076204-3', 'SR-01000076204-5', 'BRD-K37561857-001-04-9', 'BRD-K37561857-001-06-4', 'BRD-K37561857-001-13-0', 'Q15634082', '6-(4-difluoromethoxy-3-methoxy-phenyl)-3[2h]-pyridazinone', '6-[4-(difluoromethoxy)-3-methoxyphenyl]-2,3-dihydropyridazin-3-one', '6-(3,4-Dimethoxy-phenyl)-4,5-dimethyl-4,5-dihydro-2H-pyridazin-3-one', 'zardaverine', 'Zardaverine', '101975-10-4']	268.065949	1.6419499999999998	positive	mcebio	pluskal_mce_1D1_J19_id
MCIACXAZCBVDEE-CUUWFGFTSA-N	MCIACXAZCBVDEE	CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1	Ertugliflozin	['Ertugliflozin', '1210344-57-2', 'PF-04971729', 'Steglatro', 'PF04971729', 'MK-8835', 'PF 04971729', '(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'UNII-6C282481IP', '(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'PF-04971729-00', '6C282481IP', 'CHEMBL1770248', 'PF 04971729-00', '1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-beta-L-idopyranose', '(1S,2S,3S,4R,5S)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol', '5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol', 'beta-L-Idopyranose, 1,6-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-5-C-(hydroxymethyl)-', '(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'beta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-', 'Ertugliflozin [USAN:INN]', 'ertugliflozina', 'ertugliflozine', 'ertugliflozinum', '(1S,2S,3S,4R,5S)-5-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-(HYDROXYMETHYL)-6,8-DIOXABICYCLO(3.2.1)OCTANE-2,3,4-TRIOL', '(1s,2s,3s,4r,5s)-5-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-hydroxymethyl-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'ERTUGLIFLOZIN [MI]', 'ERTUGLIFLOZIN [INN]', 'Ertugliflozin (USAN/INN)', 'ERTUGLIFLOZIN [USAN]', 'SCHEMBL181047', 'ERTUGLIFLOZIN [WHO-DD]', 'GTPL8376', 'PF-04971729;Ertugliflozin', 'A10BK04', 'DTXSID40153120', 'EX-A407', 'CHEBI:188719', 'MCIACXAZCBVDEE-CUUWFGFTSA-N', 'ERTUGLIFLOZIN [ORANGE BOOK]', 'AMY32613', 'BDBM50342885', 'MFCD21609259', 's5413', 'AKOS025404928', 'STELUJAN COMPONENT ERTUGLIFLOZIN', 'CCG-269087', 'CS-0976', 'DB11827', 'SEGLUROMET COMPONENT ERTUGLIFLOZIN', 'AC-29007', 'AS-35204', 'ERTUGLIFLOZIN COMPONENT OF STELUJAN', 'HY-15461', 'ERTUGLIFLOZIN COMPONENT OF SEGLUROMET', 'NS00072894', 'D10313', 'EN300-7393259', 'J-504029', 'Q27077223', '(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol', '(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol', '(1S,5S)-1-(Hydroxymethyl)-5-[3-(4-ethoxybenzyl)-4-chlorophenyl]-6,8-dioxabicyclo[3.2.1]octane-2beta,3alpha,4beta-triol', '1210344-83-4', 'Ertugliflozin L-pyroglutamic acid', 'Ertugliflozin pidolate', 'MLU731K321', '(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-5-oxopyrrolidine-2-carboxylic acid', 'Steglatro (TN)', 'ErtugliflozinL-pyroglutamicacid', 'UNII-MLU731K321', 'ERTUGLIFLOZIN PIDOLATE [MI]', 'HY-15461A', 's4431', 'PF-04971729 L-pyroglutamic acid', 'AKOS037648542', 'ERTUGLIFLOZIN PIDOLATE [WHO-DD]', 'AC-32016', 'BS-14526', 'CS-0083708', 'PF-4971729', 'D11043', 'D80789', 'PF-4971729-00', 'STEGLUJAN COMPONENT ERTUGLIFLOZIN PIDOLATE', 'SEGLUROMET COMPONENT ERTUGLIFLOZIN PIDOLATE', 'ERTUGLIFLOZIN PIDOLATE COMPONENT OF STEGLUJAN', 'ERTUGLIFLOZIN PIDOLATE COMPONENT OF SEGLUROMET', '(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (2S)-5-oxopyrrolidine-2-carboxylate', '(S)-5-oxopyrrolidine-2-carboxylic acid compound with (1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (1:1)', '(S)-5-oxopyrrolidine-2-carboxylic acid--(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (1/1)', 'Ertugliflozin', 'Ertugliflozin L-pyroglutamic acid', '1210344-83-4']	436.128881	0.7299599999999995	negative	mcebio	pluskal_mce_1D1_J19_id
LCOIAYJMPKXARU-VAWYXSNFSA-N	LCOIAYJMPKXARU	O=C(C=Cc1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl	O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl	salubrinal	['salubrinal', '405060-95-9', 'J8PSF5Z8KJ', 'N-(2,2,2-trichloro-1-(3-(quinolin-8-yl)thioureido)ethyl)cinnamamide', '(E)-N-(2,2,2-Trichloro-1-(3-(quinolin-8-yl)thioureido)ethyl)cinnamamide', '3-Phenyl-N-[2,2,2-trichloro-1-[[(8-quinolinylamino)thioxomethyl]amino]ethyl]-2-propenamide', '304475-63-6', '(2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(quinolin-8-yl)carbamothioyl]amino}ethyl)prop-2-enamide', '(2E)-3-phenyl-N-[2,2,2-trichloro-1-[[(8-quinolinylamino)thioxomethyl]amino]ethyl]-2-propenamide', '(2E)-3-PHENYL-N-(2,2,2-TRICHLORO-1-(((8-QUINOLINYLAMINO)THIOXOMETHYL)AMINO)ETHYL)-2-PROPENAMIDE', '(E)-3-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide', 'UNII-J8PSF5Z8KJ', 'C21H17N4OSCl3', 'CHEMBL180127', 'SCHEMBL6477826', 'SCHEMBL6477833', 'SCHEMBL17360638', 'CHEBI:91873', 'DTXSID70420852', 'CHEBI:131923', 'HMS3413G22', 'HMS3677G22', 'BCP06507', 'EX-A2153', 'HB0573', 'MFCD00548612', 's2923', 'AKOS000525027', 'AKOS016042385', 'CCG-269541', 'NCGC00159554-01', 'NCGC00159554-09', 'AC-33176', 'NS-05839', 'SW102000-2', 'C75050', 'Salubrinal is known as an eIF-2alpha inhibitor.', 'Q7406268', 'BRD-A77299732-001-01-6', 'F0095-1218', 'N-(2,2,2-trichloro-1-(3-quinolin-8-ylthioureido)ethyl)cinnamamide', '(2E)-3-phenyl-N-{2,2,2-trichloro-1-[(quinolin-8-ylcarbamothioyl)amino]ethyl}acrylamide', '(E)-3-phenyl-N-[2,2,2-trichloro-1-(8-quinolylcarbamothioylamino)ethyl]prop-2-enamide', '3-Phenyl-N-(2,2,2-trichloro-1-(3-(quinolin-8-yl)thioureido)ethyl)acrylamide', '2-PROPENAMIDE, 3-PHENYL-N-(2,2,2-TRICHLORO-1-(((8-QUINOLINYLAMINO)THIOXOMETHYL)AMINO)ETHYL)-, (2E)-', '2-Propenamide, 3-phenyl-N-[2,2,2-trichloro-1-[[(8-quinolinylamino)thioxomethyl]amino]ethyl]-', '3-Phenyl-N-[2,2,2-trichloro-1-[[(8-quinolinylamino)thioxomethyl]amino]ethyl]-2-propen amide', 'STL253110', '3-Phenyl-N-[2,2,2-trichloro-1-(3-quinolin-8-yl-thioureido)-ethyl]-acrylamide', '(2E)-3-phenyl-N-{2,2,2-trichloro-1-[(quinolin-8-ylcarbamothioyl)amino]ethyl}prop-2-enamide', 'salubrinal', 'Salubrinal', '405060-95-9']	478.018865	4.183360000000002	both	mcebio	pluskal_mce_1D1_J19_id
XLSYZSRXVVCHLS-UHFFFAOYSA-N	XLSYZSRXVVCHLS	COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1	COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1	RGB-286638 free base	"['RGB-286638 free base', '784210-88-4', 'RGB-286638', 'RGB286638', '1-[3-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-4-oxo-1H-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea', '784210-88-4 (free base)', '1GAJ98SC2X', ""Urea, N-(1,4-dihydro-3-(4-((4-(2-methoxyethyl)-1-piperazinyl)methyl)phenyl)-4-oxoindeno(1,2-c)pyrazol-5-yl)-n'-4-morpholinyl-"", 'UNII-1GAJ98SC2X', 'RGB 286638 free base', 'GTPL7744', 'CHEMBL3545083', 'SCHEMBL10087436', 'DTXSID00229072', 'EX-A557', 'BCP14399', 'BDBM50193093', 'HY-15504A', 'MFCD18633230', 'NSC800866', 'AKOS030526900', 'CS-3452', 'NSC-800866', 'NCGC00390582-01', 'AC-35303', 'MS-30012', 'FT-0700365', 'A865030', 'J-690351', 'Q27088539', '1-(3-(4-((4-(2-Methoxyethyl)piperazin-1-yl)methyl)phenyl)-4-oxo-1,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-morpholinourea', '1-[3-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea', ""N-[1,4-Dihydro-3-[4-[[4-(2-methoxyethyl)-1-piperazinyl]methyl]phenyl]-4-oxoindeno[1,2-c]pyrazol-5-yl]-N'-4-morpholinylurea"", 'DA-41357', '784210-87-3', 'RGB-286638 free base', 'RGB-286638', '784210-87-3']"	545.275053	1.1160200000000022	both	mcebio	pluskal_mce_1D1_J20_id
VVUOUIPXYFIWLE-UHFFFAOYSA-N	VVUOUIPXYFIWLE	Nc1ncc(-c2cc(Cl)c(Cl)c3c2c2c(CCN(C(=O)CO)C2)[nH]3)cc1	Nc1ncc(-c2cc(Cl)c(Cl)c3c2c2c(CCN(C(=O)CO)C2)[nH]3)cc1	G150	['G150', '2369751-30-2', '1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one', 'CHEMBL4448176', '1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxy-ethanone', '1-(9-(6-Aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethan-1-one', '1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone', 'SCHEMBL23423375', 'EX-A5170', 'BDBM50582698', 's8944', 'AKOS040733212', 'MS-26521', 'HY-128583', 'CS-0095946', 'JUJ', 'G150', 'G150', '2369751-30-2']	390.065031	1.6974300000000002	both	mcebio	pluskal_mce_1D1_J20_id
QHADVLVFMKEIIP-UHFFFAOYSA-N	QHADVLVFMKEIIP	Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1	Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1	Merestinib	['Merestinib', '1206799-15-6', 'LY2801653', 'LY-2801653', 'N-(3-fluoro-4-((1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl)oxy)phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide', 'Merestinib [USAN]', 'N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide', 'Merestinib (LY2801653)', '5OGS5K699E', '3-Pyridinecarboxamide, N-(3-fluoro-4-((1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl)oxy)phenyl)-1-(4-fluorophenyl)-1,2-dihydro-6-methyl-2-oxo-', 'N-(3-Fluoro-4-{[1-Methyl-6-(1h-Pyrazol-4-Yl)-1h-Indazol-5-Yl]oxy}phenyl)-1-(4-Fluorophenyl)-6-Methyl-2-Oxo-1,2-Dihydropyridine-3-Carboxamide', 'N-(3-Fluoro-4-(1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yloxy)phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide', 'UNII-5OGS5K699E', 'L1X', 'MERESTINIB [INN]', 'Merestinib (USAN/INN)', 'MERESTINIB [WHO-DD]', 'SCHEMBL679002', 'LY2801653 (Merestinib)', 'GTPL9841', 'CHEMBL3545307', 'DTXSID20659635', 'QHADVLVFMKEIIP-UHFFFAOYSA-N', 'HMS3741E21', 'BCP06826', 'EX-A1264', 'BDBM50172078', 'NSC772197', 'NSC800788', 's7014', 'AKOS027323283', 'CCG-270011', 'CS-1192', 'DB12381', 'NSC-772197', 'NSC-800788', 'SB16550', 'NCGC00378921-02', 'NCGC00378921-07', 'AC-35447', 'AS-16348', 'HY-15514', 'N-[3-Fluoro-4-[[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-1,2-dihydro-6-methyl-2-oxo-3-pyridinecarboxamide', 'FT-0745076', 'LY 2801653', 'NS00073097', 'D11763', 'F84906', 'Q27262653', 'DA-21192', 'J3.563.073B', 'Merestinib', 'Merestinib', '1206799-15-6']	552.172145	4.232110000000003	both	mcebio	pluskal_mce_1D1_J20_id
GHBCIXGRCZIPNQ-MHZLTWQESA-N	GHBCIXGRCZIPNQ	COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)C(C(=O)O)C2	COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C(=O)O)C2	Olodanrigan	['Olodanrigan', '1316755-16-4', 'EMA401', 'PD-126055 free acid', 'EMA-401', 'PD-126055', 'Olodanrigan [WHO-DD]', 'Olodanrigan (EMA401)', 'P0FN522VTO', 'CHEMBL34124', '(3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid', '(S)-5-(benzyloxy)-2-(2,2-diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'Olodanrigan(EMA401)', '3-Isoquinolinecarboxylic acid, 2-(2,2-diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-, (3S)-', 'EMA401; Olodanrigan', '1316755-17-5', 'OLODANRIGAN [INN]', 'UNII-P0FN522VTO', '[S]-enantiomer of EMA400', 'Olodanrigan; PD-126055', 'SCHEMBL421411', 'GTPL8374', 'DTXSID101031601', 'BCP23998', 'EX-A2623', '[S]-enantiomer of PD-126,055', 'BDBM50049182', 'MFCD28502251', 'AKOS026676520', 'CS-5781', 'AC-35554', 'AS-53290', 'HY-13106', 'P16290', 'Q18388936', 'Olodanrigan,EMA 401,EMA-401,EMA401,1418274-28-8', 'EMA-401; EMA401; EMA 401; PD-126055; PD 126055;PD 126055', '(3S)-5-(benzyloxy)-2-(diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(S)-5-(benzyloxy)-2-(2,2-diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylicacid', '(S)-5-Benzyloxy-2-diphenylacetyl-6-methoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid', 'J3.529.092C', 'EMA401; PD-126055', 'Olodanrigan', 'Olodanrigan', '1316755-16-4']	507.204573	4.245830000000002	both	mcebio	pluskal_mce_1D1_J20_id
RUAOVVIUGUOYHA-AATRIKPKSA-N	RUAOVVIUGUOYHA	COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1	COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1	kn-92	['kn-92', '176708-42-2', '1283519-40-3', '(E)-N-(2-(((3-(4-CHLOROPHENYL)ALLYL)(METHYL)AMINO)METHYL)PHENYL)-4-METHOXYBENZENESULFONAMIDE', 'KN92', 'N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-4-methoxybenzenesulfonamide', 'N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-4-methoxybenzenesulfonamide', '2-[N-(4-Methoxybenzenesulfonyl)]amino-N-(4-chlorocinnamyl)-N-methylbenzylamine, monophosphate', 'N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide', 'KN-92 (free base)', 'CHEMBL520549', 'SCHEMBL23374065', 'BHA70842', 'EX-A2885', 'FD5002', 'HSCI1_000373', 'MFCD22628835', 'AKOS027251208', 'BCP9000815', 'CS-1070', 'AC-35723', 'AS-49258', 'AS-55808', 'HY-15517', '1431698-47-3', 'KN-92 (hydrochloride)', 'KN-92 hydrochloride', 'N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-4-methoxybenzenesulfonamide;hydrochloride', 'N-[2-({[3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-4-methoxybenzene-1-sulfonamide hydrochloride', 'KN 92', 'KN-92 HCL', 'KN-92hydrochloride', 'KN-92-hydrochloride', 'BCP10626', 'EX-A2250', 'HY-15517B', 'MFCD25372041', 'CS-1264', 'AC-35994', 'AS-57492', '(E)-N-(2-(((3-(4-chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide HCl', 'N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide hydrochloride', 'kn-92', 'KN-92 (hydrochloride)', '1431698-47-3']	456.127441	4.234150000000004	both	mcebio	pluskal_mce_1D1_J20_id
MDZCSIDIPDZWKL-UHFFFAOYSA-N	MDZCSIDIPDZWKL	Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1	Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1	CHIR-98014	['CHIR-98014', '252935-94-7', '6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine', 'CT-98014', 'CHEMBL3185148', '2,6-PYRIDINEDIAMINE, N6-[2-[[4-(2,4-DICHLOROPHENYL)-5-(1H-IMIDAZOL-1-YL)-2-PYRIMIDINYL]AMINO]ETHYL]-3-NITRO-', 'CT98014', 'N6-[2-[[4-(2,4-DICHLOROPHENYL)-5-(1H-IMIDAZOL-1-YL)-2-PYRIMIDINYL]AMINO]ETHYL]-3-NITRO-2,6-PYRIDINEDIAMINE', 'N2-(2-((4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine', 'GTPL8016', 'Chir98014, 20', 'SCHEMBL14672557', 'BDBM92356', 'DTXSID50694251', 'CHEBI:167657', 'BCP01900', 'CKA93594', 'EX-A1079', 'BDBM50243389', 'MFCD10565922', 's2745', 'AKOS015994559', 'BCP9000519', 'CCG-269591', 'CS-3122', 'ES-0004', 'SB19267', 'NCGC00346677-01', 'NCGC00346677-07', 'AC-32723', 'HY-13076', 'N6-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-yl-pyrimidin-2-yl]amino]ethyl]-3-nitro-pyridine-2,6-diamine', 'FT-0711479', 'CHIR 98014, >=98% (HPLC)', 'A899545', 'Q27075963', 'N(6)-(2-{[4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)pyrimidin-2-yl]amino}ethyl)-3-nitropyridine-2,6-diamine', 'N*6*-{2-[4-(2,4-Dichloro-phenyl)-5-imidazol-1-yl-pyrimidin-2-ylamino]-ethyl}-3-nitro-pyridine-2,6-diamine', 'N-6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro-2,6-pyridinediamine', 'n2-(2-(4-(2,4-dichlorophenyl)-5-(1h-imidazol-1-yl) pyrimidin-2-ylamino)ethyl)-5-nitropyridine-2,6-diamine', 'CHIR-98014', 'CHIR-98014', '252935-94-7']	485.088226	1.953030000000001	both	mcebio	pluskal_mce_1D1_J20_id
OESBDSFYJMDRJY-BAYCTPFLSA-N	OESBDSFYJMDRJY	OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O	Tecadenoson	['Tecadenoson', '204512-90-3', 'CVT-510', 'CHEMBL392149', 'GZ1X96601Z', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(((R)-tetrahydrofuran-3-yl)amino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol', 'Adenosine, N-(3R)-tetrahydro-3-furanyl)-', 'N-(3-Tetrahydrofuranyl)-6-aminopurine riboside', 'BDBM50224766', '2-(6-(((3R)Oxolan-3-yl)amino)purin-9-yl)(2R,4S,3R,5R)-5-(hydroxymethyl)oxolane-3,4-diol', 'Tecadenoson [USAN]', 'Tecadenoson (USAN/INN)', 'Tecadenoson [USAN:INN]', 'UNII-GZ1X96601Z', '(2R,3R,4S,5R)-2-Hydroxymethyl)-5-(6-((3R)-(tetrahydrofuran-3-ylamino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5R)-2-Hydroxymethyl)-5-[6-[(3R)-(tetrahydrofuran-3-ylamino]-9H-purin-9-yl]tetrahydrofuran-3,4-diol', 'TECADENOSON [MI]', 'TECADENOSON [INN]', 'SCHEMBL246787', 'CHEMBL356254', 'GTPL5592', 'CVT 510', 'DTXSID80174415', 'BDBM50138530', 'MFCD08690887', 'AKOS040742699', 'DB04954', 'N6-[3-(R)-tetrahydrofuranyl]adenosine', 'AS-84224', 'BP-58666', 'HY-19661', 'Adenosine, N-(3R)-tetrahydro-3-furanyl-', 'CS-0016174', 'NS00069719', 'D06019', 'D80368', 'Q27088953', '(2R, 3S, 4R, 5R)-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3, 4-diol', '(2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-furan-3-yl)amino]-purin-9-yl}-tetrahydro-furan-3,4-diol', '(2R,3S,4R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-furan-3-yl)amino]-purin-9-yl}-tetrahydro-furan-3,4-diol', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-tetrahydrofuran-3-ylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol', 'Tecadenoson', 'Tecadenoson', '204512-90-3']	337.138619	-2.1704299999999974	both	mcebio	pluskal_mce_1D1_J20_id
OCZCXJFDMAWAIM-FXAWDEMLSA-N	OCZCXJFDMAWAIM	CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(CN2CCC(F)(F)CC2)cc1	CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(CN3CCC(F)(F)CC3)cc2)ncc1	Mutant IDH1-IN-2	['Mutant IDH1-IN-2', '1429176-69-1', '(4S)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one', 'CHEMBL3677053', 'SCHEMBL14831158', 'AG-881,Mutant IDH1-IN-2', 'OCZCXJFDMAWAIM-FXAWDEMLSA-N', 'BDBM146172', 'GLXC-26078', 'EX-A1605', 'AKOS030524644', 'AT25011', 'CS-5119', 'HY-18717', 'MS-28419', 'US8957068, 224', '(S)-3-(2-(((S)-1-(4-((4,4-difluoropiperidin-1-yl)methyl)phenyl)ethyl)amino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one', '2-Oxazolidinone, 3-[2-[[(1S)-1-[4-[(4,4-difluoro-1-piperidinyl)methyl]phenyl]ethyl]amino]-4-pyrimidinyl]-4-(1-methylethyl)-, (4S)-', 'Mutant IDH1-IN-2', 'Mutant IDH1-IN-2', '1429176-69-1']	459.244582	3.991360000000003	missing	mcebio	pluskal_mce_1D1_J20_id
HTHGAIADRJRJOY-SNVBAGLBSA-N	HTHGAIADRJRJOY	Brc1ccc(C2CN3CCSC3=N2)cc1	Brc1ccc([C@H]2CN3CCSC3=N2)cc1	4-Bromolevamisole	['4-Bromolevamisole', '56943-06-7', 'p-Bromolevamisole', 'L-p-Bromotetramisole', 'OEN33FEM7H', '4-Bromotetramisole, (S)-', '4-Bromotetramisole, (-)-', '(6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole', '(-)-p-BROMOTETRAMISOLE', '(S)-6-(4-Bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', 'T1001', 'Imidazo[2,1-b]thiazole, 6-(4-bromophenyl)-2,3,5,6-tetrahydro-, (6S)-', 'Imidazo(2,1-b)thiazole, 6-(4-bromophenyl)-2,3,5,6-tetrahydro-. (6S)-', 'AC1LEL7H', 'UNII-OEN33FEM7H', 'Lopac-190047', 'Lopac0_000021', 'CHEMBL1527442', 'SCHEMBL13199673', 'DTXSID10350780', 'CCG-204117', 'SDCCGMLS-0317970.P029', 'SDCCGSBI-0050010.P002', 'MLS-0317970', 'NCGC00014990-01', 'NCGC00162046-02', 'NCGC00162046-04', 'Q27285616', 'Bromolevamisole', '62284-79-1', '(-)-p-Bromotetramisole (oxalate)', '(-)-p-Bromotetramisole oxalate', 'L-p-BROMOTETRAMISOLE OXALATE', 'S(-)-p-Bromotetramisole oxalate', 'L-(-)-p-Bromotetramisole oxalate', '(S)-(-)-4-Bromotetramisole oxalate', '(-)-p-Bromolevamisole oxalate', '(-)-4-Bromotetramisole oxalate', '(S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole oxalate', '6-Bromolevamisole oxalate', 'R 30402 oxalate', 'EU-0100021', '()-p-Bromolevamisole oxalate', 'BMK1-H3', 'MLS000860040', 'CHEMBL1256792', 'Bromotetramisole, L-(-) oxalate', 'HMS2231M14', 'HMS3260E03', 'BCP16717', 'Tox21_500021', '(-)-p-Bromolevamisole oxalate 99%', 's7383', '(-)-p-Bromolevamisole oxalate, 99%', 'CCG-221325', 'CS-5385', 'LP00021', 'NCGC00093544-01', 'NCGC00260706-01', 'AS-72721', 'HY-19695', 'SMR000326898', 'MLS-0317970.P017', 'SW220284-1', 'A14271', 'C75926', 'SR-01000075599', 'SR-01000075599-1', '(6S)-6-(4-BROMOPHENYL)-2H,3H,5H,6H-IMIDAZO[2,1-B][1,3]THIAZOLE; OXALIC ACID', '(S)-(-)-4-Bromotetramisole Oxalate;(-)-4-bromotetramisole oxalate salt;()-p-Bromolevamisole oxalate', 'L-p-Bromotetramisole oxalate; 6-Bromolevamisole oxalate', '4-Bromolevamisole', '(-)-p-Bromotetramisole (oxalate)', '62284-79-1']	281.982631	2.8538900000000007	positive	mcebio	pluskal_mce_1D1_J20_id
RHDJRPPFURBGLQ-UHFFFAOYSA-N	RHDJRPPFURBGLQ	Cc1c(C)c(Cc2cnc[nH]2)ccc1	Cc1c(C)c(Cc2cnc[nH]2)ccc1	DETOMIDINE	"['DETOMIDINE', '76631-46-4', '5-[(2,3-dimethylphenyl)methyl]-1H-imidazole', '4-(2,3-Dimethylbenzyl)-1H-imidazole', 'Detomidinum', 'Detomidina', 'UNII-7N8K34P2XH', '4-(2,3-DIMETHYL-BENZYL)-1H-IMIDAZOLE', '4-(2,3-Dimethylbenzyl)imidazol', '4-(2,3-Dimethylbenzyl)imidazole', 'Detomidinum [INN-Latin]', 'Detomidina [INN-Spanish]', '7N8K34P2XH', '1H-Imidazole, 4-((2,3-dimethylphenyl)methyl)-', 'DTXSID00227457', 'Detomidine (INN)', 'DETOMIDINE [INN]', 'Detomidinum (INN-Latin)', 'Detomidina (INN-Spanish)', '1H-IMIDAZOLE, 4-((2,3-DIMETHYLPHENYL)METHYL)', 'Detomidine [INN:BAN]', 'NCGC00182057-02', 'Dexdor (T)', 'DETOMIDINE [MI]', 'SCHEMBL247340', 'CHEMBL2110829', 'DTXCID00149948', 'BCP29001', 'HY-B0163', ""4-(2',3'-Dimethylbenzyl)imidazole"", 'AKOS006271731', 'AKOS040745170', 'CS-1995', 'DB11556', 'SB38652', '4-(2,3-Dimethylbenzyl)-1H-imidazole #', '4721B', 'FT-0601981', 'NS00015400', 'NS00134282', '4-(2,3-Dimethylbenzyl)imidazole hydrochloride', 'D07795', 'AB01566879_01', 'A917401', 'EN300-27192520', 'SR-01000945281', 'Q3045367', 'SR-01000945281-1', '1H-Imidazole, 4-((2,3-dimethylphenyl)methyl)-;4-(2,3-Dimethylbenzyl)imidazol;Detomidina;4-(2,3-Dimethylbenzyl)-1H-imidazole', '90038-01-0', 'Detomidine (hydrochloride)', 'DETOMIDINE HYDROCHLORIDE', 'Detomidine HCl', 'Domosedan', 'MPV-253 AII', 'Detomidine hydrochloride [USAN]', '5-(2,3-Dimethylbenzyl)-1H-imidazole Hydrochloride', '5-[(2,3-dimethylphenyl)methyl]-1H-imidazole hydrochloride', '4-(2,3-Dimethylbenzyl)imidazole monohydrochloride', '95K4LKB6QE', 'DTXSID7048661', '1H-Imidazole, 4-[(2,3-dimethylphenyl)methyl]-, monohydrochloride', '4-(2,3-dimethylbenzyl)-1h-imidazole hydrochloride', 'MFCD17292784', '4-((2,3-Dimethylphenyl)methyl)-1H-imidazole hydrochloride', '1H-Imidazole, 4-((2,3-dimethylphenyl)methyl)-, monohydrochloride', '5-(2,3-Dimethylbenzyl)imidazole Hydrochloride', '4-(2,3-DIMETHYLBENZYL)-1H-IMIDAZOLE HCL', 'Detomidine hydrochloride (USAN)', 'DTXCID0028587', '5-[(2,3-dimethylphenyl)methyl]-1H-imidazole;hydrochloride', 'CAS-90038-01-0', 'UNII-95K4LKB6QE', '4-[(2,3-dimethylphenyl)methyl]-1H-imidazole hydrochloride', '4-[(2,3-dimethylphenyl)methyl]-1H-imidazole;hydrochloride', ""4-(2',3'-Dimethylbenzyl)imidazole hydrochloride"", 'SCHEMBL203174', 'CHEMBL2106210', 'HY-B0163A', 'AMY6987', 'BCP06805', 'Tox21_113020', 'AC-309', 'DETOMIDINE HYDROCHLORIDE [MI]', 's2092', 'AKOS024464193', 'AKOS025149295', 'Tox21_113020_1', 'AS-2744', 'CCG-266742', 'CS-1996', 'SB39723', 'DETOMIDINE HYDROCHLORIDE [MART.]', 'NCGC00182057-03', 'SY046831', 'D4331', 'DETOMIDINE HYDROCHLORIDE [GREEN BOOK]', 'FT-0666296', 'SW219456-1', 'D03702', '4-[(2,3-dimethylbenzyl)]imidazole hydrochloride', 'EN300-7411920', '5-[(2,3-Dimethylphenyl)methyl]-1h-imidazole hcl', 'A854060', 'DETOMIDINE HYDROCHLORIDE FOR VETERINARY USE', ""4-(2'',3''-Dimethylbenzyl)imidazole hydrochloride"", 'J-516575', 'Q27271799', 'Z2756516861', '4-(2,3-Dimethylbenzyl)-1H-imidazole hydrochloride (1:1)', '4-[(2,3-dimethylphenyl)methyl]-3H-imidazole hydrochloride', 'DETOMIDINE HYDROCHLORIDE FOR VETERINARY USE [EP MONOGRAPH]', 'Detomidine hydrochloride;  MPV-253 HCl; MPV 253 HCl; MPV253 HCl', '4-[(2,3-Dimethylphenyl)methyl]-1H-imidazole monohydrochloride;Detomidine HCl', 'DETOMIDINE', 'Detomidine (hydrochloride)', '90038-01-0']"	186.115698	2.3985000000000003	missing	mcebio	pluskal_mce_1D1_J21_id
YUGFMNZIROEBNV-YRNVUSSQSA-N	YUGFMNZIROEBNV	Cc1c2C=C3C=CC(CCC(=O)NCCN4CCN(CC=CC(=O)N5CCCC(n6nc(-c7ccc(Oc8ccccc8)cc7)c7c(N)ncnc76)C5)CC4)=[N+]3[B-](F)(F)n2c(C)c1	Cc1c2C=C3C=CC(CCC(=O)NCCN4CCN(C/C=C/C(=O)N5CCCC(n6nc(-c7ccc(Oc8ccccc8)cc7)c7c(N)ncnc76)C5)CC4)=[N+]3[B-](F)(F)n2c(C)c1	PCI-33380	['PCI-33380', '1022899-36-0', 'MS-31582', 'G15949', 'PCI-33380', 'PCI-33380', '1022899-36-0']	855.431571	3.542540000000004	both	mcebio	pluskal_mce_1D1_J21_id
BGNXCDMCOKJUMV-UHFFFAOYSA-N	BGNXCDMCOKJUMV	CC(C)(C)c1c(O)ccc(O)c1	CC(C)(C)c1c(O)ccc(O)c1	tert-Butylhydroquinone	['tert-Butylhydroquinone', '1948-33-0', 'TBHQ', '2-tert-Butylhydroquinone', '2-tert-butylbenzene-1,4-diol', 'T-BUTYLHYDROQUINONE', 'MTBHQ', 't-Butyl hydroquinone', '2-t-Butylhydroquinone', 'Mono-tert-butylhydroquinone', 'Sustane', '2-tert-Butyl-1,4-benzenediol', 'Mono-tertiarybutylhydroquinone', 'tert-Butyl-1,4-benzenediol', 'Tenox TBHQ', 'tertiary-Butylhydroquinone', 'Banox 20BA', 'Hydroquinone, tert-butyl-', '2-(1,1-Dimethylethyl)-1,4-benzenediol', '1,4-Benzenediol, 2-(1,1-dimethylethyl)-', '2-tert-Butyl(1,4)hydroquinone', '2-tertiary-butylhydroquinone', 'Tertiary butylhydroquinone', 'tert-Butylhydrochinone', 't-BHQ', '2-(tert-butyl)benzene-1,4-diol', '2-t-Butyl-1,4-benzenediol', 'Hydroquinone, t-butyl-', 'Butylhydroquinone, tert-', 'NSC 4972', 'Tenox 20', 'monotertiary butyl hydroquinone', 'CCRIS 1447', 'HSDB 838', 'CHEBI:78886', '1,4-Benzenediol (1,1-dimethylethyl)-', 'NSC4972', 'Eastman MTBHQ', 'NSC-4972', 'EINECS 217-752-2', 'MFCD00002344', 'BRN 0637923', 'DTXSID6020220', 'AI3-61039', 'tert-butyl-hydroquinone', 'UNII-C12674942B', '2-(1,1-dimethylethyl)benzene-1,4-diol', 'DTXCID60220', 'BUTYLHYDROQUINONE,TERT-', 'INS NO.319', 'C12674942B', 'INS-319', 'EC 217-752-2', 'HYDROQUINONE,TERTIARY BUTYL', '2-tert-butyl-1,4-dihydroxybenzene', 'NCGC00013051-05', 'E319', 'E-319', 'TERT-BUTYLHYDROQUINONE (II)', 'TERT-BUTYLHYDROQUINONE [II]', '2-(tert-Butyl)benzene-1,4-diol(may occur to produce black solid)', 'EYK', 'TERTIARY BUTYLHYDROQUINONE (MART.)', 'TERTIARY BUTYLHYDROQUINONE [MART.]', 'CAS-1948-33-0', 'Butylhydroquinone, t-', 'tert-butyl hydroquinone', '2-(tert-Butyl)-p-hydroquinone', 'Sustane TBHQ', 'Tenox TBHO', 'Tenox TBHQTBHQ', 't-butyl-hydroquinone', 'THBQ', '2-t-butyl hydroquinone', 'tert.-butyl hydroquinone', '2-tert-butyl-hydroquinone', 'TBHQ [INCI]', 'TBHQ [FCC]', 'NCIStruc1_000241', 'NCIStruc2_000017', 'SCHEMBL26745', 'tert-Butylhydroquinone, 97%', 'MLS002222348', 'CHEMBL242080', 'NCI4972', 'WLN: QR DQ BX1&1&1', 'KUC109743N', 'T-BUTYLHYDROQUINONE [HSDB]', '1,4-dihydroxy-2-tert-butylbenzene', 'Tox21_110006', 'Tox21_110007', 'Tox21_202309', 'Tox21_300081', 'BDBM50065387', 'CCG-37948', 'NCGC00013051', 's4990', 'AKOS003627061', 'CS-5774', 'DB07726', '2-TERT-BUTYL-1,4-HYDROQUINONE', 'NCGC00013051-01', 'NCGC00013051-02', 'NCGC00013051-03', 'NCGC00013051-04', 'NCGC00013051-06', 'NCGC00013051-07', 'NCGC00013051-08', 'NCGC00013051-09', 'NCGC00013051-10', 'NCGC00090788-01', 'NCGC00090788-02', 'NCGC00090788-03', 'NCGC00090788-04', 'NCGC00254178-01', 'NCGC00259858-01', 'AC-10579', 'BS-15862', 'NCI60_004196', 'SMR001253806', 'SY001798', '2-(1,1-DIMETHYLETHYL)HYDROQUINONE', 'HYDROQUINONE,TERTIARY BUTYL [VANDF]', 'KSC-241-078-1', 'tert-Butylhydroquinone, analytical standard', 'HY-100489', 'B0833', 'FT-0652102', 'NS00010294', '2-(1,1-Dimethylethyl)-1,4-benzenediol, 9CI', 'D70420', 'EN300-120878', 'Q662443', 'W-107698', 'BRD-K36452089-001-01-8', 'BRD-K36452089-001-02-6', 'F0001-0696', 'Z1255402624', 'tert-Butylhydroquinon', 'Mono-Tertiarybuytl Hydroquinone', 'STK372011', 'DB-019879', 'tert-Butylhydroquinone', 'TBHQ', '1948-33-0']	166.09938	1.41577	missing	mcebio	pluskal_mce_1D1_J21_id
DAEHFYNGSSBGSS-KRWDZBQOSA-N	DAEHFYNGSSBGSS	Cc1ccc(S(=O)(=O)N2CCCC2c2ccc(F)cc2)cc1	Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1	Ro 67-7476	['Ro 67-7476', '298690-60-5', 'Pyrrolidine, 2-(4-fluorophenyl)-1-[(4-methylphenyl)sulfonyl]-, (2S)-', '(S)-2-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine', 'DAEHFYNGSSBGSS-KRWDZBQOSA-N', 'Ro-67-7476', 'SCHEMBL3731910', 'CHEMBL4303496', 'DTXSID80652763', 'YLA69060', 'AKOS024458107', 'CS-5751', 'NCGC00370915-01', 'MS-24719', 'HY-100403', 'F85414', '(2S)-2-(4-Fluorophenyl)-1-(4-methylbenzene-1-sulfonyl)pyrrolidine', '(2S)-2-(4-Fluorophenyl)-1-[(4-methylphenyl)sulfonyl]-pyrrolidine', 'Ro 67-7476', 'Ro 67-7476', '298690-60-5']	319.104228	3.442490000000002	positive	mcebio	pluskal_mce_1D1_J21_id
VPVLPCIBKVWFDT-UHFFFAOYSA-N	VPVLPCIBKVWFDT	Cc1ccc(Oc2c3ccc(-c4cn(C5CCNCC5)nc4)cc3ncc2)cc1	Cc1ccc(Oc2c3ccc(-c4cn(C5CCNCC5)nc4)cc3ncc2)cc1	2158197-70-5	['2158197-70-5', 'HS-1371', 'HS1371', '7-(1-(piperidin-4-yl)-1h-pyrazol-4-yl)-4-(p-tolyloxy)quinoline', 'CHEMBL4091441', '4-(4-methylphenoxy)-7-(1-piperidin-4-ylpyrazol-4-yl)quinoline', 'BCP30268', 'EX-A2073', 'HS-1371 pound>>HS 1371', 'BDBM50246489', 's8775', 'ZB1501', 'AKOS037648875', 'AC-35577', 'BS-15916', 'HY-114349', 'CS-0083312', 'D80740', '2158197-70-5', 'HS-1371', '2158197-70-5']	384.195011	3.3355500000000022	positive	mcebio	pluskal_mce_1D1_J21_id
ICJKSTJCIAGPIS-UHFFFAOYSA-N	ICJKSTJCIAGPIS	Oc1c2ncccc2ccc1C(Nc1ccccn1)c1cccs1	Oc1c2ncccc2ccc1C(Nc1ccccn1)c1cccs1	Mcl1-IN-2	['Mcl1-IN-2', '292057-76-2', 'IMB-XH1', '7-((pyridin-2-ylamino)(thiophen-2-yl)methyl)quinolin-8-ol', '8-Quinolinol, 7-[(2-pyridinylamino)-2-thienylmethyl]-', 'Oprea1_135655', 'F0388-0063', 'SCHEMBL15488979', '7-[(pyridin-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol', 'CCG-21482', 'AKOS000362165', 'AKOS016290096', 'HY-12826', 'MS-25029', 'F81760', 'SR-03000002467', 'SR-03000002467-1', 'Z56176029', '7-[(2-PYRIDYLAMINO)(2-THIENYL)METHYL]-8-QUINOLINOL', '7-[(pyridin-2-ylamino)(thiophen-2-yl)methyl]quinolin-8-ol', 'STK520805', '7-[(pyridin-2-ylamino)(thien-2-yl)methyl]quinolin-8-ol', 'Mcl1-IN-2', 'IMB-XH1', '292057-76-2']	333.093583	3.2175400000000014	missing	mcebio	pluskal_mce_1D1_J21_id
TUZYXOIXSAXUGO-PZAWKZKUSA-N	TUZYXOIXSAXUGO	CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21	pravastatin	['pravastatin', '81093-37-0', 'Pravastatinum', 'Pravastatina', 'Pravastatine', 'Eptastatin', 'Pravachol', 'Pravator', 'Pravastatin acid', 'Pravastatinum [Latin]', 'CCRIS 7557', 'UNII-KXO2KT9N0G', 'KXO2KT9N0G', 'Pravastatin (INN)', '(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid', 'CHEBI:63618', 'C10AA03', 'CHEMBL1144', '(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid', 'DTXSID6023498', 'HSDB 8368', 'Pravastatine [French]', 'Pravastatina [Spanish]', '(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid', 'Pravastatinum (Latin)', 'PRAVASTATIN [INN]', 'Pravastatin [INN:BAN]', '(betaR,deltaR,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-beta,delta,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1-naphthaleneheptanoic acid', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta,6-trihydroxy-2-methyl-8-((2S)-2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,6S,8S,8aR)-', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (1S-(1alpha(betas*,deltas*),2alpha,6alpha,8beta(R*),8aalpha))-', 'Mevalothin', 'Pravator (TN)', '(+)-(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(S)-2-methylbutyryl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthyl]heptanoic acid', 'Pravastatin-3H', '(+)-(3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(((S)-2-methylbutyryl)oxy)-1,2,6,7,8,8a-hexahydro-1-naphthyl)heptanoic acid', '(3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(((2S)-2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid', '3beta-Hydroxycompactin', 'KS-5015', 'PRAVASTATIN [VANDF]', 'SCHEMBL1117', 'PRAVASTATIN [WHO-DD]', 'BIDD:GT0773', 'PRAVASTATIN [EMA EPAR]', 'DTXCID003498', 'GTPL2953', 'BDBM20688', 'TUZYXOIXSAXUGO-PZAWKZKUSA-N', 'HMS3715P11', 'HY-B0165', '1,4-Butanedisulfonicaciddisodiumsalt', 'LMFA05000695', 's5713', 'AKOS015895229', 'CCG-221195', 'DB00175', 'NCGC00188962-01', 'NCGC00188962-02', '1,2,6,7,8,8a-hexahydro-beta,delta,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (1S-(1alpha(betaS*,deltaS*),2alpha,6alpha,8beta(R*),8aalpha))-1-Naphthaleneheptanoic acid', 'NS00000420', 'C01844', 'D08410', 'H12037', 'EN300-6481366', 'A840039', 'SR-01000781259', 'Q1240093', 'SR-01000781259-2', 'BRD-K60511616-236-01-4', 'BRD-K60511616-236-02-2', 'BRD-K60511616-236-08-9', '(1S-(1alpha(betaS*,deltaS*),2alpha,6alpha,8beta(R*),8aalpha))-1,2,6,7,8,8a-Hexahydro-beta,!d,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1-naphthaleneheptanoic Acid', '(3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-((S)-2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid', '(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-.beta.,.delta.,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-, (.beta.R,.delta,R,1S,2S,6S,8S,8aR)-', 'PRAVASTATIN SODIUM', 'ACT02637', '81131-70-6', 'Pravastatin (sodium)', 'Mevalotin', 'Selektine', 'Elisor', 'Pravaselect', 'Lipostat', 'Eptastatin sodium', 'CS-514', 'Pravastatin Sodium Salt', 'Dehypotin protect', 'SQ-31000', 'SQ-31,000', 'CHEBI:8361', 'Bristacol', 'DTXSID6047525', 'Lipemol', 'Pravacol', 'Pravasin', '3M8608UQ61', 'NSC-759253', 'sodium;(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate', 'Aplactin', 'Lipidal', 'Liprevil', 'Pralidon', 'Pravasine', 'Sanaprav', 'Selipran', 'Vasen', 'Epastatin sodium', 'DTXCID4027525', 'Liplat', 'Vasten', 'Pravastatin, Sodium Salt', '(3R,5R)-3,5-Dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(((S)-2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid, sodium salt', 'CAS-81131-70-6', 'Pravastatin Natrium Mayrho Fer', 'SQ 31000', '3-beta-Hydroxycompactin sodium salt', 'DRG-0319', 'CHEMBL690', 'UNII-3M8608UQ61', 'CRES Pravastatin', 'Pravachol (TN)', 'NCGC00095183-01', 'Pravastatin sodium [USAN:USP:JAN]', 'MFCD00887601', 'Pravastatinsodium,(S)', 'CS-514 Sodium', 'Pravastatin sodium- Bio-X', 'SCHEMBL3013', 'Sodium (+)-(betaR,deltaR,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-hexahydro-beta,delta,6,8-tetrahydroxy-2-methyl-1-naphthaleneheptanoate, 8-((2S)-2-methylbutyrate)', 'PRAVASTATIN SODIUM [MI]', 'PRAVASTATIN SODIUM [JAN]', 'HY-B0165A', 'Pravastatin sodium (JP17/USP)', 'PRAVASTATIN SODIUM [USAN]', 'HMS2051P05', 'HMS3268L20', 'HMS3413E20', 'PRAVASTATIN SODIUM [VANDF]', 'hexahydronaphthalen-1-yl)heptanoate', 'PRAVASTATIN SODIUM [MART.]', 'AMY40517', 'PRAVASTATIN SODIUM [USP-RS]', 'PRAVASTATIN SODIUM [WHO-DD]', 'Tox21_111474', 'Tox21_300270', 's3036', 'AKOS015896504', 'AKOS015964902', 'CCG-100926', 'CS-2003', 'NC00176', 'NSC 759253', 'PRAVASTATIN SODIUM [ORANGE BOOK]', 'NCGC00092370-01', 'NCGC00254232-01', 'PRAVASTATIN SODIUM [EP MONOGRAPH]', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-2-methyl-8-(2-methyl-1-oxobutoxy)-beta,delta,6-trihydroxy-, monosodium salt, (1S-(1-alpha(beta-S*,delta-S*),2-alpha,6-alpha,8-beta(R*),8a-alpha))-', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, monosodium salt, (1S-(1alpha(betaS*,deltaS*),2alpha,6alpha,8beta(R*),8aalpha))-', 'BP164292', 'PRAVASTATIN SODIUM [USP MONOGRAPH]', 'P1796', 'D00893', 'PRAVIGARD PAC COMPONENT PRAVASTATIN SODIUM', 'PRAVASTATIN SODIUM COMPONENT OF PRAVIGARD PAC', 'Q27108059', 'Pravastatin sodium salt hydrate, >=98% (HPLC), powder', '2-methyl-8-((S)-2-methylbutanoyloxy)-1,2,6,7,8,8a-', 'sodium (3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-', '(?R,?R,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-?,?,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1-naphthaleneheptanoic acid monosodium salt', '(3R,5R)-3,5-Dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(((S)-2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoicacid,sodiumsalt', '1-NAPHTHALENEHEPTANOIC ACID, 1,2,6,7,8,8A-HEXAHYDRO-.BETA.,D,6-TRIHYDROXY-2-METHYL-8-(2-METHYL-1-OXOBUTOXY)-, MONOSODIUM SALT, (1S-(1.ALPHA.(.BETA.S*,DS*),2.ALPHA.,6.ALPHA.,8.BETA.(R*),8A.ALPHA.))-', 'SODIUM (+)-(.BETA.R,DR,1S,2S,6S,8S,8AR)-1,2,6,7,8,8A-HEXAHYDRO-.BETA.,D,6,8-TETRAHYDROXY-2-METHYL-1-NAPHTHALENEHEPTANOATE, 8-((2S)-2-METHYLBUTYRATE)', 'sodium (3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-((S)-2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate', 'sodium (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate', 'CS-514 (sodium)', 'pravastatin', 'Pravastatin (sodium)', '81131-70-6']	424.246103	2.4404000000000003	negative	mcebio	pluskal_mce_1D1_J21_id
ZEUITGRIYCTCEM-KRWDZBQOSA-N	ZEUITGRIYCTCEM	CNCCC(Oc1cccc2ccccc12)c1cccs1	CNCC[C@H](Oc1cccc2ccccc12)c1cccs1	duloxetine	['duloxetine', '116539-59-4', '(S)-Duloxetine', 'Yentreve', 'Cymbalta', '(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine', 'LY 248686', 'HSDB 7368', 'LY248686', 'UNII-O5TNM5N07U', 'methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine', 'O5TNM5N07U', 'Duloxetine (INN)', 'CHEBI:36795', 'LY-248686', '2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (gammaS)-', 'Yentreve (TN)', '(S)-N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine', 'DTXSID6048385', '(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine', 'Duloxetine Boehringer Ingelheim', 'DULOXETINE [INN]', '2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (S)-', 'Duloxetine [INN:BAN]', 'DRIZALMA SPRINKLE', '(3s)-N-Methyl-3-(Naphthalen-1-Yloxy)-3-(Thiophen-2-Yl)propan-1-Amine', 'SMR000449282', 'NCGC00164559-01', 'duloxetinum', 'Duloxetina', '29E', 'MFCD06801358', 'PS27 - Duloxetine', 'CPD000449282', 'DULOXETINE [MI]', 'DULOXETINE [HSDB]', 'DULOXETINE [VANDF]', 'SCHEMBL8291', 'CHEMBL1175', 'DULOXETINE [WHO-DD]', 'GTPL202', 'MLS000758267', 'MLS001423946', 'DULOXETINE [EMA EPAR]', 'N-Methyl-3-(1-naphthalenyloxy)-2-thiophenepropanamine', 'DTXCID7028358', 'N-Methyl-gama-(1-naphthalenyloxy)-2-thiophenepropanamine', 'BDBM84745', 'N-Methyl-3-(1-naphthalenyloxy)-3-(2-thiophene)propanamide', 'N06AX21', '(+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine monohydrochloride', 'ZEUITGRIYCTCEM-KRWDZBQOSA-N', 'HMS2051I05', 'HMS3886K11', 'HY-B0161', '(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine', 'PDSP1_000969', 'PDSP1_001385', 'PDSP2_000953', 'PDSP2_001369', 's5071', 'AKOS015851058', 'CCG-100763', 'DB00476', 'NC00013', 'NCGC00164559-02', 'NCGC00164559-04', 'AC-15704', 'AS-35259', 'SBI-0206832.P001', 'CAS_136434-34-9', 'NS00008615', 'D07880', 'EN300-150640', 'AB00639911-13', 'AB00639911_15', 'AB00639911_16', 'Q411932', 'J-003455', 'J-523680', '(+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamin', '(+)-n-methyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine', '(S)-(+)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine', '(S)-N-methyl-3-(1-naphthalenyloxy)-3-(2-thienyl) propanamine', '(+)-(S)-N-METHYL-gamma(1-NAPHTHYLOXY)-2-THIOPHENEPROPYLAMINE', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1 amine', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine', '(3s)-n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1amine', '(gammaS)-N-methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine', '(S)-(+)-N-methyl-3-(1-naphthaleneoxy)-3-(2-thienyl)propanamine', '(+)-(S)-N-METHYL-.GAMMA.(1-NAPHTHYLOXY)-2-THIOPHENEPROPYLAMINE', '2-THIOPHENEPROPANAMINE, N-METHYL-.GAMMA.-(1-NAPHTHALENYLOXY)-, (S)-', 'Duloxetine; 2-Thiophenepropanamine, N-methyl-?-(1-naphthalenyloxy)-, (?S)-; 2-Thiophenepropanamine, N-methyl-?-(1-naphthalenyloxy)-, (S)-; (?S)-N-Methyl-?-(1-naphthalenyloxy)-2-thiophenepropanamine; (+)-Duloxetine; (S)-(+)-N-Methyl-3-(1-naphthyloxy)-3-(2-', '(S)-Duloxetine;LY248686', '136434-34-9', 'Duloxetine (hydrochloride)', 'DULOXETINE HYDROCHLORIDE', 'Duloxetine HCl', '(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine hydrochloride', '(S)-duloxetine hydrochloride', 'Ariclaim', 'Xeristar', 'Duloxetine hydrochloride [USAN]', 'Duloxetine mylan', 'LY248686 HCl', 'LY-248686 HCl', 'NSC-759112', 'CPD000469136', 'Duloxetine (as hydrochloride)', 'DTXSID9046443', 'CHEBI:31526', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride', '9044SC542W', '(+)-(S)-N-Methyl-gamma-(1-naphthyloxy)-2-thiophenepropylamine hydrochloride', 'DTXCID7026443', 'C18H20ClNOS', 'methyl[3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine hydrochloride', '(+)-(S)-N-methyl-.gamma.-(1-naphthyloxy)-2-thiophenepropylamine hydrochloride', '(S)-N-METHYL-3-(NAPHTHALEN-1-YLOXY)-3-(THIOPHEN-2-YL)PROPAN-1-AMINE HCL', 'SMR000469136', 'Dulane 20', 'CAS-136434-34-9', 'C18H19NOS.HCl', 'UNII-9044SC542W', 'LY 248686 HCl', 'Cymbalta (TN)', 'Duloxetina cloridrato', 'duloxetine hydrochlorise', 'DULOXETINE LILLY', 'Cloridrato de Duloxetina', 'Clorhidrato de duloxetina', 'Chlorhydrate de duloxetine', 'Duloxetine HCl (Cymbalta)', 'MLS001401452', 'MLS006010054', '(S)-Duloxetine (hydrochloride)', 'Duloxetine hydrochloride- Bio-X', 'CHEMBL1200328', 'Duloxetine for system suitability', 'HY-B0161A', 'Pharmakon1600-01505387', 'LY-248686 HYDROCHLORIDE', 'AMY12420', 'Duloxetine hydrochloride (JAN/USP)', 'Tox21_112188', 'AC-924', 'DULOXETINE HYDROCHLORIDE [MI]', 'HB1806', 'MFCD06407958', 'NSC744012', 'NSC759112', 's2084', 'DULOXETINE HYDROCHLORIDE [JAN]', '(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride', 'AKOS016340453', 'Tox21_112188_1', 'CCG-101106', 'CS-1993', 'KS-1168', 'NC00356', 'NSC 759112', 'NSC-744012', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine hydrochloride', '2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, hydrochloride, (gammaS)-', '2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, hydrochloride, (S)-', 'DULOXETINE HYDROCHLORIDE [MART.]', 'DULOXETINE HYDROCHLORIDE [USP-RS]', 'DULOXETINE HYDROCHLORIDE [WHO-DD]', 'NCGC00164559-03', '(S)-(+)-DULOXETINE HYDROCHLORIDE', 'BD165546', 'LY-264453', 'D-170', 'D4223', 'SW197393-3', 'DULOXETINE HYDROCHLORIDE [ORANGE BOOK]', '(S)-Duloxetine hydrochloride, >=98% (HPLC)', 'D01179', 'DULOXETINE HYDROCHLORIDE [EP MONOGRAPH]', 'DULOXETINE HYDROCHLORIDE [USP MONOGRAPH]', 'Q-102508', 'Z1575081875', 'Duloxetine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '(+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propanamine hydrochloride', 'Duloxetine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(+)-(S)-N-Methyl-3-(1-naphthyloxy)- 3-(2-thienyl)propanamine hydrochloride', '(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amin hydrochloride.', '(gammaS)-2-Thiophenepropanamine, N-Methyl-gamma-(1-naphthalenyloxy)hydrochloride (1:1)', '(GAMMAS)-N-METHYL-GAMMA-(1-NAPHTHALENYLOXY)-2-THIOPHENEPROPANAMINE HYDROCHLORIDE', '(S)-(+)-N-methyl-3-(1-naphthalenyloxy)-3-(2-thienyl) propanamine hydrochloride', '(S)-(+)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine Hydrochloride', '2-THIOPHENEPROPANAMINE, N-METHYL-.GAMMA.-(1-NAPHTHALENYLOXY)-, HYDROCHLORIDE, (S)-', 'Duloxetine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Duloxetine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Duloxetine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(S)-Duloxetine hydrochloride; LY-248686 hydrochloride', 'duloxetine', 'Duloxetine (hydrochloride)', '136434-34-9']	297.118735	3.685360000000003	positive	mcebio	pluskal_mce_1D1_J21_id
ZJJXGWJIGJFDTL-UHFFFAOYSA-N	ZJJXGWJIGJFDTL	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	glipizide	"['glipizide', '29094-61-9', 'Glucotrol', 'Glydiazinamide', 'Dipazide', 'Glibenese', 'Glucozide', 'Glupizide', 'Melizide', 'Minodiab', 'Napizide', 'Sucrazide', 'Mindiab', 'Glucotrol XL', 'Glibetin', 'Glidiab', 'Glucolip', 'Glupitel', 'Minidab', 'Minidiab', 'Aldiab', 'Digrin', 'Glican', 'Glipid', 'Glyde', 'Ozidia', 'Gluco-Rite', 'Glipizidum', 'Glipizida', 'Glipizidum [INN-Latin]', 'K 4024', 'Glipizida [INN-Spanish]', 'CP 28720', 'N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-5-methylpyrazine-2-carboxamide', 'CP-28720', 'K-4024', 'TK 1320', 'CP 28,720', 'Glipizide slow release', 'CP-28,720', 'UNII-X7WDT95N5C', 'EINECS 249-427-6', 'X7WDT95N5C', 'MFCD00072159', '1-Cyclohexyl-3-((p-(2-(5-methylpyrazinecarboxamido)ethyl)phenyl)sulfonyl)urea', 'NSC-759120', 'BRN 0903495', 'CHEBI:5384', 'DTXSID0040676', 'N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyrazine-2-carboxamide', 'Glidiazinamide', 'Glypidizine', 'Pyrazinecarboxamide, N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-5-methyl-', 'Glide', 'CHEMBL1073', 'MLS000069386', ""N-(4-(beta-(5-Methylpyrazine-2-carboxamido)ethyl)benzenesulphonyl)-N'-cyclohexylurea"", 'CP 28720;K 4024', 'DTXCID8020676', 'Glipizide [USAN:USP:INN:BAN]', 'METAGLIP COMPONENT GLIPIZIDE', 'Urea, 1-cyclohexyl-3-((p-(2-(5-methylpyrazinecarboxamido)ethyl)phenyl)sulfonyl)-', 'GLIPIZIDE COMPONENT OF METAGLIP', 'N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylpyrazine-2-carboxamide', 'N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-5-methylpyrazine-2-carboxamide', 'NSC 759120', 'NCGC00015462-07', 'SMR000058455', 'Glipizidum (INN-Latin)', 'CAS-29094-61-9', 'Glipizida (INN-Spanish)', 'GLIPIZIDE (MART.)', 'GLIPIZIDE [MART.]', '1-cyclohexyl-3-[[p-[2-(5-methylpyrazinecarboxamido)ethyl]phenyl]sulfonyl]urea', '1-Cyclohexyl-3-{4-[2-(5-methylpyrazine-2-carboxamido)ethyl]phenylsulfonyl}urea', 'GLIPIZIDE (USP-RS)', 'GLIPIZIDE [USP-RS]', 'GLIPIZIDE (EP MONOGRAPH)', 'GLIPIZIDE [EP MONOGRAPH]', 'GLIPIZIDE (USP MONOGRAPH)', 'GLIPIZIDE [USP MONOGRAPH]', 'Glipizide (USAN:USP:INN:BAN)', '1-cyclohexyl-3-({p-[2-(5-methylpyrazinecarboxamido)ethyl]phenyl}sulfonyl)urea', ""N-{4-[beta-(5-methylpyrazine-2-carboxamido)ethyl]benzenesulphonyl}-N'-cyclohexylurea"", 'Glucotrol (TN)', 'Pyrazinecarboxamide, N-[2-[4-[[[(cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-5-methyl-', 'Glipizide (USP/INN)', 'SR-01000000010', 'Glipizideer', 'GlipizideXL', 'GlucotrolXL', 'GlipizideERER', 'Glipizide ER', 'Glipizide XL', 'Glipizide, solid', 'N-(2-(4-((cyclohexylcarbamoyl)sulfamoyl)phenyl)ethyl)-5-methylpyrazine-2-carboxamide', 'N-(4-[N-(cyclohexylcarbamoyl)sulfamoyl]phenethyl)-5-methylpyrazine-2-carboxamide', 'N-[4-[N-(Cyclohexylcarbamoyl)sulfamoyl]phenethyl]-5-methylpyrazine-2-carboxamide', 'glipizide/glucotrol', 'Glipizide,(S)', 'N-[2-[4[[[(Cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-5-methylpyrazinecarboxamide; 1-Cyclohexyl-3-[[p-[2-(5-methylpyrazinecarboxamido)', 'Prestwick_242', 'KS-1068', 'Metaglip (Salt/Mix)', 'Glipizide (Glucotrol)', 'GLIPIZIDE [INN]', 'GLIPIZIDE [JAN]', 'GLIPIZIDE [MI]', 'Lopac-G-117', 'GLIPIZIDE [USAN]', 'Opera_ID_1908', 'Prestwick0_000131', 'Prestwick1_000131', 'Prestwick2_000131', 'Prestwick3_000131', 'GLIPIZIDE [VANDF]', 'G-117', 'GLIPIZIDE [WHO-DD]', 'CBiol_001788', 'Lopac0_000621', 'SCHEMBL17094', 'BSPBio_000202', 'BSPBio_001349', 'KBioGR_000069', 'KBioSS_000069', 'MLS001148176', 'BIDD:GT0476', 'SPBio_002141', 'BPBio1_000224', 'GTPL6821', 'GLIPIZIDE [ORANGE BOOK]', 'KBio2_000069', 'KBio2_002637', 'KBio2_005205', 'KBio3_000137', 'KBio3_000138', 'ZJJXGWJIGJFDTL-UHFFFAOYSA-N', 'Bio1_000074', 'Bio1_000563', 'Bio1_001052', 'Bio2_000069', 'Bio2_000549', 'HMS1361D11', 'HMS1568K04', 'HMS1791D11', 'HMS1989D11', 'HMS2089C21', 'HMS2093J09', 'HMS2095K04', 'HMS2233N11', 'HMS3259K12', 'HMS3261N04', 'HMS3369L12', 'HMS3402D11', 'HMS3655G04', 'HMS3712K04', 'Pharmakon1600-01505433', 'BCP09195', 'HY-B0254', 'Tox21_110156', 'Tox21_301834', 'Tox21_500621', 'BDBM50012956', 'NSC759120', 'NSC813218', 's1715', 'AKOS005564405', 'N-[4-(3-Cyclohexylureidosulfonyl)phenethyl]-5-methyl-2-pyrazinecarboxamide', 'Tox21_110156_1', 'CCG-204710', 'DB01067', 'LP00621', 'NC00564', 'NSC-813218', 'SDCCGSBI-0050603.P003', 'IDI1_033819', 'Glipizide 100 microg/mL in Acetonitrile', 'NCGC00015462-01', 'NCGC00015462-02', 'NCGC00015462-03', 'NCGC00015462-04', 'NCGC00015462-05', 'NCGC00015462-06', 'NCGC00015462-08', 'NCGC00015462-09', 'NCGC00015462-10', 'NCGC00015462-11', 'NCGC00015462-12', 'NCGC00015462-14', 'NCGC00015462-23', 'NCGC00016802-01', 'NCGC00023748-03', 'NCGC00023748-04', 'NCGC00023748-05', 'NCGC00023748-06', 'NCGC00023748-07', 'NCGC00255522-01', 'NCGC00261306-01', '2-Pyrazinecarboxamide, N-[2-[4-[[[(cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-5-methyl-', 'AC-15789', 'SY009252', 'SBI-0050603.P002', 'EU-0100621', 'FT-0626714', 'FT-0659737', 'G0369', 'NS00009815', 'SW196549-3', 'D00335', 'Q3108899', 'SR-01000000010-2', 'SR-01000000010-5', 'W-107005', 'BRD-K12219985-001-04-8', 'BRD-K12219985-001-15-4', 'Z1575081877', 'Glipizide, European Pharmacopoeia (EP) Reference Standard', 'Glipizide, United States Pharmacopeia (USP) Reference Standard', 'Glipizide, Pharmaceutical Secondary Standard; Certified Reference Material', '1-cyclohexyl-3-(4-(2-(2-methylpyrazine-5-carboxamido)ethyl)phenylsulfonyl)urea', '1-Cyclohexyl-3-{{p=[2-[5-methylpyrazine-carboxamido)-ethyl]phenyl}sulphonyl}urea', ""N-(4-(.beta.-(5-Methylpyrazine-2-carboxamido)ethyl)benzenesulphonyl)-N'-cyclohexylurea"", '172964-66-8', 'N-(2-[4-(([(Cyclohexylamino)carbonyl]amino)sulfonyl)phenyl]ethyl)-5-methyl-2-pyrazinecarboxamide', '29094-66-4', 'BBL028143', 'STK631952', 'N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide', 'CP 28720; K 4024', 'glipizide', 'Glipizide', '29094-61-9']"	445.178375	1.80598	both	mcebio	pluskal_mce_1D1_J21_id
JGMOKGBVKVMRFX-HQZYFCCVSA-N	JGMOKGBVKVMRFX	CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	dydrogesterone	['dydrogesterone', '152-62-5', 'Isopregnenone', 'Hydrogesterone', 'Duphaston', 'Hydrogestrone', 'Gynorest', 'Gestatron', 'Diphaston', 'Dufaston', 'Duvaron', 'Prodel', 'Retrone', 'Terolut', '10alpha-Isopregnenone', 'Didrogesterone', 'Dydrogesteronum', 'Retro-6-dehydroprogesterone', 'delta(6)-Retroprogesterone', 'Didrogesterone [DCIT]', '6-Dehydro-retro-progesterone', 'Dydrogesterona', 'delta(sup 6)-Retroprogesterone', 'Dydrogesteronum [INN-Latin]', 'Dydrogesterona [INN-Spanish]', '9beta,10alpha-Pregna-4,6-diene-3,20-dione', 'didrogesterona', 'Retroprogesterone, 6-dehydro-', 'NSC 92336', '6-Dehydro-9beta,10alpha-progesterone', 'CCRIS 9069', 'HSDB 3321', '6-Dehydroretroprogesterone', 'EINECS 205-806-8', 'UNII-90I02KLE8K', 'NSC-92336', '9-beta,10alpha-Pregna-4,6-diene-3,20-dione', '90I02KLE8K', '(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one', 'DTXSID1022974', '(9-beta,10-alpha)-Pregna-4,6-diene-3,20-dione', 'CHEBI:31527', 'Pregna-4,6-diene-3,20-dione, (9beta,10alpha)-', '(9beta,10alpha)-pregna-4,6-diene-3,20-dione', '9-beta,10-alpha-Pregna-4,6-diene-3,20-dione', 'MLS002153947', 'DTXCID702974', 'Dehydrogesterone', 'NSC92336', 'Pregna-4,6-diene-3,20-dione, (9-beta,10-alpha)-', 'Dydrogesterone [USAN:USP:INN:BAN:JAN]', 'Dydrogesteronum (INN-Latin)', 'Dydrogesterona (INN-Spanish)', 'DYDROGESTERONE (MART.)', 'DYDROGESTERONE [MART.]', 'DYDROGESTERONE (USP-RS)', 'DYDROGESTERONE [USP-RS]', 'Dehydroprogesterone', 'DYDROGESTERONE (EP MONOGRAPH)', 'DYDROGESTERONE [EP MONOGRAPH]', 'DYDROGESTERONE (USP MONOGRAPH)', 'DYDROGESTERONE [USP MONOGRAPH]', 'Duphaston (TN)', 'Gynorest (TN)', 'CAS-152-62-5', 'Dydrogesterone (USAN:USP:INN:BAN:JAN)', '6-Dehydro-9 beta-10 alpha-progesterone', 'MLS002695106', 'dibrogesterone', '6 Dehydro 9 beta 10 alpha progesterone', 'NCGC00016413-01', '10alpha-pregna-4,6-diene-3,20-dione', 'Dehydro-retroprogesterone', '6-Dehydro-9.beta.,10.alpha.-progesterone', 'Prestwick0_000671', 'Prestwick1_000671', 'Prestwick2_000671', 'Prestwick3_000671', 'DYDROGESTERONE [MI]', 'Pregna-4,6-diene-3,20-dione, (9b,10a)-', '.DELTA.6-Retroprogesterone', 'DYDROGESTERONE [INN]', 'DYDROGESTERONE [JAN]', 'SCHEMBL37703', 'BSPBio_000761', 'DYDROGESTERONE [HSDB]', 'DYDROGESTERONE [USAN]', 'SPBio_002682', 'BPBio1_000839', 'GTPL2878', 'DYDROGESTERONE [WHO-DD]', 'CHEMBL1200853', 'HY-B0257A', '9.beta.,6-diene-3,20-dione', 'G03DB01', 'Dydrogesterone (JP17/USP/INN)', 'JGMOKGBVKVMRFX-HQZYFCCVSA-N', 'HMS1570G03', 'HMS2097G03', 'HMS2230C10', 'HMS3714G03', '9-.beta.,6-diene-3,20-dione', 'AMY23414', 'BCP12878', 'DYDROGESTERONE [ORANGE BOOK]', 'Tox21_110429', 's4097', 'AKOS015895532', 'Tox21_110429_1', 'CCG-220671', 'DB00378', 'GS-6735', 'NCGC00179445-01', 'NCGC00179445-03', 'NCGC00179445-04', 'SMR001233286', 'AB00513884', 'NS00009687', '(9?,10?)-Pregna-4,6-diene-3,20-dione', 'D01217', 'H10151', 'Pregna-4,20-dione, (9.beta.,10.alpha.)-', 'AB00513884_04', 'EN300-19767791', 'SR-01000841256', 'Q4161380', 'SR-01000841256-2', 'W-108050', 'BRD-K68620903-001-03-1', 'BRD-K68620903-001-11-4', 'PREGNA-4,6-DIENE-3,20-DIONE, (9beta,10alpha)', 'Dydrogesterone; 9beta,10alpha-Pregna-4,6-diene-3,20-dione', 'PREGNA-4,6-DIENE-3,20-DIONE, (9.BETA.,10.ALPHA.)', '(1R,2S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one', '(1S,3aS,3bS,9aS,9bR,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-8,9,10,11,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'dydrogesterone', 'Dydrogesterone', '152-62-5']	312.20893	4.499500000000004	positive	mcebio	pluskal_mce_1D1_J21_id
LYKDOWJROLHYOT-UHFFFAOYSA-N	LYKDOWJROLHYOT	CC(=O)c1c(O)cc(C)cc1	CC(=O)c1c(O)cc(C)cc1	6921-64-8	"['6921-64-8', ""2'-Hydroxy-4'-methylacetophenone"", '1-(2-hydroxy-4-methylphenyl)ethanone', '1-(2-Hydroxy-4-methylphenyl)ethan-1-one', 'Ethanone, 1-(2-hydroxy-4-methylphenyl)-', '2-hydroxy-4-methylacetophenone', '4-methyl-2-hydroxyacetophenone', '1-(2-Hydroxy-4-methyl-phenyl)-ethanone', 'Q168P7RG3B', 'MFCD00100559', 'UNII-Q168P7RG3B', ""4'-Methyl-2'-hydroxyacetophenone"", 'EINECS 230-040-6', 'AI3-28646', 'SCHEMBL760290', 'BP 3', '2-ACETYL-5-METHYLPHENOL', 'CHEMBL1240948', 'DTXSID4064503', 'LYKDOWJROLHYOT-UHFFFAOYSA-N', 's5173', 'AKOS000295783', 'AM85875', 'CCG-266205', ""2'-Hydroxy-4'-methylacetophenone, 97%"", 'HY-34204', 'PD088271', 'SY037234', 'TS-01976', 'A9167', 'CS-0019286', 'FT-0605546', 'H1530', 'NS00036812', ""ACETOPHENONE, 2'-HYDROXY-4'-METHYL-"", 'EN300-24186', '2-HYDROXY-4-METHYLPHENYL METHYL KETONE', 'J-503022', 'Q27286878', 'Z169857138', '2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark -methylacetophenone', 'ACT03864', 'DB-031095', '6921-64-8', ""2'-Hydroxy-4'-methylacetophenone"", '6921-64-8']"	150.06808	1.33139	missing	mcebio	pluskal_mce_1D1_J22_id
YRCHYHRCBXNYNU-UHFFFAOYSA-N	YRCHYHRCBXNYNU	COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)c3s2)cc1	COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)c3s2)cc1	glesatinib	['glesatinib', '936694-12-1', 'Glesatinib [USAN]', 'MG90265X', 'MG90265gly', 'N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide', 'MG90265', '7Q29OXD98N', 'MG-90265X', 'MG90265H9', 'N-((3-fluoro-4-((2-(5-(((2-methoxyethyl)amino)methyl)pyridin-2-yl)thieno[3,2-b]pyridin-7-yl)oxy)phenyl)carbamothioyl)-2-(4-fluorophenyl)acetamide', 'MG-90265', '3-(3-fluoro-4-{[2-(5-{[(2-methoxyethyl)amino]methyl}pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-[2-(4-fluorophenyl)acetyl]thiourea', 'Benzeneacetamide, 4-fluoro-N-(((3-fluoro-4-((2-(5-(((2-methoxyethyl)amino)methyl)-2-pyridinyl)thieno(3,2-b)pyridin-7-yl)oxy)phenyl)amino)thioxomethyl)-', 'N-(3-fluoro-4-(2-(5-((2-methoxyethylamino)methyl)pyridin-2-yl)thieno[3,2-b]pyridin-7-yloxy)phenylcarbamothioyl)-2-(4-fluorophenyl)acetamide', 'YRCHYHRCBXNYNU-UHFFFAOYSA-N', 'Glesatinib free base', 'MG265 dihydrochloride', 'GLESATINIB [INN]', 'Glesatinib dihydrochloride', 'Glesatinib (USAN/INN)', 'MGCD265 dihydrochloride', 'GLESATINIB [WHO-DD]', 'UNII-7Q29OXD98N', 'SCHEMBL106319', 'GTPL9133', 'MGCD 265', 'CHEMBL3989914', 'DTXSID601337113', 'EX-A4139', 'NSC791059', 'AKOS040741789', 'DB06302', 'NSC-791059', 'SB19664', 'compound 10a [PMID: 18434145]', 'NCGC00483925-01', 'AC-31426', 'HY-19642', 'CS-0016148', 'NS00073349', 'D11136', 'A857537', 'Q27895580', 'N-((3-fluoro-4-((2-(5-(((2-methoxyethyl)amino)methyl)pyridin-2-yl)thieno[3,2-b]pyridin-7-yl)oxy)phenyl)carbamothioyl)-2-(4-fluorophenyl)acetamid', 'N-(3-FLUORO-4-(2-(5-((2-METHOXYETHYLAMINO) METHYL)PYRIDINE-2-YL)THIENO(3,2-B)PYRIDINE-7-YLOXY)PHENYLCARBAMOTHIOYL)-2-(4-FLUOROPHENYL)ACETAMIDE', 'N-(3-fluoro-4-(2-(5-((2-methoxyethylamino)methyl)pyridin-2-yl)thieno[3,2-b]pyridine-7-yloxy)phenylcarbamothioyl)-2-(4-fluorophenyl)acetamide', '1044577-56-1', '1123838-51-6', 'Glesatinib (hydrochloride)', 'Glesatinib hydrochloride', 'Glesatinib HCl', 'N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;hydrochloride', 'MGCD265 hydrochloride', 'EX-A2566', 'YUB83851', 'HY-19642A', 'AKOS030526258', 'CS-5530', 'AC-30948', 'MS-30990', 'F85377', 'Glesatinib hydrochloride; MGCD265 hydrochloride', 'A925598', '3-(3-fluoro-4-{[2-(5-{[(2-methoxyethyl)amino]methyl}pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-[2-(4-fluorophenyl)acetyl]thiourea hydrochloride', 'N-((3-fluoro-4-((2-(5-(((2-methoxyethyl)amino)methyl)pyridin-2-yl)thieno[3,2-b]pyridin-7-yl)oxy)phenyl)carbamothioyl)-2-(4-fluorophenyl)acetamide hydrochloride', 'N-[(3-Fluoro-4-{[2-(5-{[(2-methoxyethyl)amino]methyl}-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)carbamothioyl]-2-(4-fluorophenyl)acetamide hydrochloride (1:1)', 'glesatinib', 'Glesatinib (hydrochloride)', '1123838-51-6']	619.152338	3.9972100000000017	both	mcebio	pluskal_mce_1D1_J22_id
PEVRGVRHMMZNGI-UHFFFAOYSA-N	PEVRGVRHMMZNGI	CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccccc1OC	CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccccc1OC	522650-83-5	['522650-83-5', 'SW044248', 'SW-044248', '2-(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(2-methoxyphenyl)butanamide', '2-((5-Ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio)-N-(2-methoxyphenyl)butanamide', '2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide', 'Oprea1_566576', 'HMS1615G08', 'BCP16844', 'EX-A2360', 'MFCD03487851', 'NSC789797', 's6747', 'AKOS000716421', 'AKOS022084052', 'CS-5386', 'NSC-789797', 'AC-35327', 'AS-77801', 'HY-19637', 'SW 044248', 'EU-0048121', 'SW044248, >=98% (HPLC)', 'A857426', '2-(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(2-methoxyphenyl)butanamide;SW044248', '2-[(5-ETHYL-5H-[1,2,4]TRIAZINO[5,6-B]INDOL-3-YL)SULFANYL]-N~1~-(2-METHOXYPHENYL)BUTANAMIDE', '2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide', 'STK119518', '522650-83-5', 'SW044248', '522650-83-5']	421.157246	2.709530000000001	positive	mcebio	pluskal_mce_1D1_J22_id
JTGUGSWLWPKCGF-UHFFFAOYSA-N	JTGUGSWLWPKCGF	CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1	CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1	PKR-IN-2	['PKR-IN-2', '1628428-01-2', 'WLI3QP8XYK', 'UNII-WLI3QP8XYK', '5-Quinoxalinesulfonamide, N-(4-((4-hydroxy-4-(2-methylpropyl)-1-piperidinyl)carbonyl)phenyl)-', 'N-(4-((4-Hydroxy-4-(2-methylpropyl)-1-piperidinyl)carbonyl)phenyl)-5-quinoxalinesulfonamide', 'N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide', 'PKR activator 3', 'CHEMBL3731897', 'SCHEMBL16049613', 'BCP34353', 'EX-A5631', 'AKOS030526621', 'CS-5353', 'HY-19702', 'MS-28650', 'E83279', 'PKR-IN-2', 'PKR-IN-2', '1628428-01-2']	468.183126	2.4720500000000003	both	mcebio	pluskal_mce_1D1_J22_id
JIVGSHFYXPRRSZ-UHFFFAOYSA-N	JIVGSHFYXPRRSZ	COc1cccc(C=O)c1OC	COc1cccc(C=O)c1OC	2,3-Dimethoxybenzaldehyde	['2,3-Dimethoxybenzaldehyde', '86-51-1', 'o-Veratraldehyde', 'Benzaldehyde, 2,3-dimethoxy-', 'MFCD00003309', '5,6-Dimethoxybenzaldehyde', '8ALP3SY00L', '2,3-Dimethoxybenzaldehyde-d6', 'NSC-6314', 'NSC-51953', 'NSC-403661', 'Benzaldehyde,3-dimethoxy-', 'EINECS 201-677-7', 'NSC 403661', '2,3-Dimethoxy-benzaldehyde', 'AI3-00141', 'dimethoxybenzaldehyde', 'UPCMLD00WStructure66', 'Spectrum2_001964', '2,3 dimethoxybenzaldehyde', 'VERATRALDEHYDE, O-', '2,3-Dimethoxy-benzaldehyd', 'UNII-8ALP3SY00L', '2, 3 dimethoxybenzaldehyde', 'BIDD:ER0646', 'SCHEMBL319070', 'SPBio_002087', 'CHEMBL3039102', 'DTXSID80235333', 'NSC6314', '2,3-Dimethoxybenzaldehyde, 98%', 'CHEBI:228697', 'BCP10425', 'CS-M3620', 'NSC51953', 'CCG-39482', 'NSC403661', 's4778', 'AKOS000118970', 'AC-24169', 'AS-11994', 'BP-11464', 'HY-41407', 'SY003539', 'AM20060739', 'D0625', 'FT-0601053', 'NS00039131', '2-Hydroxy-3-methoxybenzaldehyde, methyl ether', 'EN300-19139', 'A841692', 'W-104065', 'Q27270112', 'F2190-0611', 'Z104472922', 'InChI=1/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H', '105258-77-3', '2,3-Dimethoxybenzaldehyde-[d6]', 'BBL008737', 'STK498192', 'DB-056932', 'o-Veratraldehyde; 5,6-Dimethoxybenzaldehyde', '2,3-Dimethoxybenzaldehyde', '2,3-Dimethoxybenzaldehyde', '86-51-1']	166.062994	0.53677	missing	mcebio	pluskal_mce_1D1_J22_id
ZBCMHWUFWQFPLV-UHFFFAOYSA-N	ZBCMHWUFWQFPLV	CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1	CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1	G-5555	['G-5555', '1648863-90-4', '8-(((2r,5r)-5-amino-1,3-dioxan-2-yl)methyl)-6-(2-chloro-4-(6-methylpyridin-2-yl)phenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one', '8-[(Trans-5-Amino-1,3-Dioxan-2-Yl)methyl]-6-[2-Chloro-4-(6-Methylpyridin-2-Yl)phenyl]-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One', 'CHEMBL3770443', 'G5555', 'G 5555', '8-[(trans-5-Amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)-pyrido[2,3-d]pyrimidin-7(8H)-one', '59T', 'SCHEMBL16414861', 'SCHEMBL16421423', 'SCHEMBL26074242', 'Ga?555', 'YQC86390', 'BDBM50148921', 'AKOS030235478', 'CS-5608', 'SB18992', 'HY-19635', 'MS-29157', 'A910863', 'Q27455574', '8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one', 'J3.603.212J', 'G-5555 (hydrochloride)', 'G-5555 hydrochloride', 'HY-19635A', 'CS-6906', 'MS-29795', 'G-5555 hydrochloride (1648863-90-4 free base)', '8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride', 'G-5555', 'G-5555 (hydrochloride)', None]	492.167666	2.500329999999999	positive	mcebio	pluskal_mce_1D1_J22_id
IKPPIUNQWSRCOZ-WQRHYEAKSA-N	IKPPIUNQWSRCOZ	CC(C)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1	CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1	GSK-4716	"['GSK-4716', '101574-65-6', ""(E)-4-hydroxy-N'-(4-isopropylbenzylidene)benzohydrazide"", '4-hydroxy-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide', '4-Hydroxy-2-[(1E)-[4-(1-methylethyl)phenyl]methylene]hydrazide', 'GW4716', 'GTPL2835', 'SCHEMBL2908991', 'BCP14795', 'Q27077907', 'Benzoic acid, 4-hydroxy-, 2-[(1E)-[4-(1-methylethyl)phenyl]methylene]hydrazide', 'GSK 4716', 'GSK-4716', 'GSK-4716', '101574-65-6']"	282.136828	2.652960000000001	both	mcebio	pluskal_mce_1D1_J22_id
XTFPDGZNWTZCMF-DHZHZOJOSA-N	XTFPDGZNWTZCMF	COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cc([N+](=O)[O-])ccc1	Pranidipine	['Pranidipine', '99522-79-9', 'OPC-13340', 'Acalas', 'Pranidipine [INN]', 'OPC 13340', 'FRC-8411', '9DES9QVH58', '3-O-methyl 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 3-phenyl-2-propenyl ester, (E)-', '3-cinnamyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'FRC 8411', 'CCRIS 6666', '(Z)-3-Methyl 5-(3-phenylallyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '102106-08-1', 'UNII-9DES9QVH58', 'BRN 5654325', 'PRANIDIPINE [JAN]', 'Methyl cinnamyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate', 'trans-Cinnamyl methyl 4-(3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'SCHEMBL49274', 'MLS006010122', 'DTXSID00875518', 's2436', 'AKOS025311508', 'AKOS040742443', '(E)-Cinnamyl methyl (+-)-1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'AS-15993', 'HY-19664', 'SMR004701255', 'CS-0016176', 'NS00116373', 'Q7238365', '(E)-CINNAMYL METHYL (+/-)-1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-METHYL 5-((2E)-3-PHENYL-2-PROPEN-1-YL) ESTER', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, METHYL (2E)-3-PHENYL-2-PROPENYL ESTER', 'Pranidipine', 'Pranidipine', '99522-79-9']	448.163436	3.7691700000000026	missing	mcebio	pluskal_mce_1D1_J22_id
RSQGZEAXODVTOL-UHFFFAOYSA-N	RSQGZEAXODVTOL	C#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1	C#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1	Tirasemtiv	['Tirasemtiv', '1005491-05-3', 'CK-2017357', 'Tirasemtiv(CK-2017357)', '6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol', 'tiraseMtiv (CK-2017357)', '5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one', 'CK2017357', 'G8WSM7R635', '6-Ethynyl-1-(pentan-3-yl)-2H-imidazo(4,5-b)pyrazin-2-one', '1-(1-Ethylpropyl)-6-ethynyl-1,3-dihydro-2H-imidazo(4,5-b)pyrazin-2-one', '2H-Imidazo(4,5-b)pyrazin-2-one, 1-(1-ethylpropyl)-6-ethynyl-1,3-dihydro-', '2H-Imidazo[4,5-b]pyrazin-2-one, 1-(1-ethylpropyl)-6-ethynyl-1,3-dihydro-;2H-Imidazo[4,5-b]pyrazin-2-one, 1-(1-ethylpropyl)-6-ethynyl-1,3-dihydro-', 'Tirasemtiv [INN]', 'Tirasemtiv (USAN/INN)', 'Tirasemtiv [USAN:INN]', 'UNII-G8WSM7R635', 'CK 2017357', '1-(1-Ethylpropyl)-6-ethynyl-1,3-dihydro-2H-imidazo[4,5-b]pyrazin-2-one', 'TIRASEMTIV [USAN]', 'TIRASEMTIV [WHO-DD]', 'SCHEMBL976988', 'GTPL8280', 'CHEMBL3039529', 'DTXSID90143379', 'EX-A367', 'RSQGZEAXODVTOL-UHFFFAOYSA-N', 'BCP27991', 'BDBM50316148', 'MFCD28023588', 'AKOS027250724', 'DB12209', 'SB16955', 'NCGC00378555-02', 'AC-35962', 'BS-22417', 'HY-15964', 'FT-0746303', 'NS00073086', 'S0196', 'D10327', 'A898831', 'Q27088998', 'CK2017357; CK-2017357; CK 2017357', '6-ethynyl-1-(pentan-3-yl)-1h-imidazo[4,5-b]pyrazin-2(3h)-one', '6-Ethynyl-1-(pentan-3-yl)-1,3-dihydro-2H-imidazo[4,5-b]pyrazin-2-one', 'W97', 'DA-48425', 'Tirasemtiv', 'Tirasemtiv', '1005491-05-3']	230.116761	1.87876	negative	mcebio	pluskal_mce_1D1_J22_id
QZFHIXARHDBPBY-UHFFFAOYSA-N	QZFHIXARHDBPBY	COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N	COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N	Vericiguat	['Vericiguat', '1350653-20-1', 'Verquvo', 'Methyl (4,6-diamino-2-(5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-yl)carbamate', 'MK-1242', 'BAY-1021189', 'Vericiguat [INN]', 'UNII-LV66ADM269', 'vericiguatum', 'BAY 1021189', 'BAY1021189', 'Vericiguat [USAN]', 'LV66ADM269', 'methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate', 'CHEBI:142432', 'Methyl (4,6-diamino-2-(5-fluoro-1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl(pyrimidin-5-yl)carbamate', 'Methyl (4,6-diamino-2-(5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)carbamate', 'Methyl N-(4,6-diamino-2-(5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)carbamate', 'Methyl {4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate', 'methyl N-(4,6-diamino-2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate', 'methyl N-(4,6-diamino-2-(5-fluoro-1-((2-fluorophenyl)methyl)pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)carbamate', 'VERICIGUAT [JAN]', 'Vericiguat [USAN:INN]', 'VERICIGUAT [WHO-DD]', 'BAY1021189; Verquvo', 'SCHEMBL429958', 'Vericiguat (JAN/USAN/INN)', 'CHEMBL4066936', 'VERICIGUAT [ORANGE BOOK]', 'GTPL10010', 'C19H16F2N8O2', 'QZFHIXARHDBPBY-UHFFFAOYSA-N', 'DTXSID001318361', 'BCP18886', 'EX-A4694', 'WHO 9805', 'MFCD28502029', 's9693', 'AKOS025289795', 'CS-6981', 'DB15456', 'SB16806', 'AC-36737', 'HY-16774', 'MS-27517', 'BAY1021189BAY1021189', 'D11051', 'P14957', 'A887763', 'Q27283201', 'BAY1021189; BAY 1021189; BAY-1021189; BAY10-21189; BAY-10-21189; BAY 10-21189', 'Methyl  (4,6-diamino-2-(5-fluoro-1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)carbamate', 'Methyl 4,6-diamino-2-(5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-ylcarbamate', 'Methyl{4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate', 'J3.590.750E', 'Vericiguat', 'Vericiguat', '1350653-20-1']	426.136428	0.5525199999999998	both	mcebio	pluskal_mce_1D1_J23_id
MKMPWKUAHLTIBJ-ISTRZQFTSA-N	MKMPWKUAHLTIBJ	CS(=O)(=O)n1cc2CN(C3COC(c4c(F)ccc(F)c4)C(N)C3)Cc2n1	CS(=O)(=O)n1cc2CN([C@H]3CO[C@H](c4c(F)ccc(F)c4)[C@@H](N)C3)Cc2n1	OMARIGLIPTIN	['OMARIGLIPTIN', '1226781-44-7', 'MK-3102', '(2R,3S,5R)-2-(2,5-DIFLUOROPHENYL)-5-(2-(METHYLSULFONYL)PYRROLO[3,4-C]PYRAZOL-5(2H,4H,6H)-YL)TETRAHYDRO-2H-PYRAN-3-AMINE', 'MK3102', 'CVP59Q4JE1', '(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)tetrahydro-2H-pyran-3-amine', 'UNII-CVP59Q4JE1', '(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-2H-pyran-3-amine', '2H-Pyran-3-amine, 2-(2,5-difluorophenyl)-5-(2,6-dihydro-2-(methylsulfonyl)pyrrolo(3,4-c)pyrazol-5(4H)-yl)tetrahydro-,(2R,3S,5R)-', '(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine', '2H-Pyran-3-amine, 2-(2,5-difluorophenyl)-5-[2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-, (2R,3S,5R)-', 'Omarigliptin [USAN]', 'Omarigliptin [USAN:INN]', 'MK-3102Omarigliptin?', 'OMARIGLIPTIN [MI]', 'OMARIGLIPTIN [INN]', 'OMARIGLIPTIN [JAN]', 'Omarigliptin (MK-3102)', 'OMARIGLIPTIN [WHO-DD]', 'SCHEMBL827590', 'GTPL8402', 'Omarigliptin (JAN/USAN/INN)', 'CHEMBL2105762', 'DTXSID70153678', 'EX-A395', 'CHEBI:134735', 'MKMPWKUAHLTIBJ-ISTRZQFTSA-N', 'BDBM50003020', 'MFCD22573261', 'NSC802900', 's8565', 'AKOS025289528', 'AM85511', 'CCG-268634', 'CS-3948', 'DB11992', 'DS-7574', 'NSC-802900', 'PB39113', 'NCGC00480770-01', '(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-(2-(methanesulfonyl)-2,6-dihydropyrrolo(3,4- c)pyrazol-5(4H)-yl)oxan-3-amine', '(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-(2-(methylsulfonyl)-2,6-dihydropyrrolo(3,4- c)pyrazol-5(4H)-yl)tetrahydro-2H-pyran-3-amine', '2H-Pyran-3-amine, 2-(2,5-difluorophenyl)-5-(2,6-dihydro-2-(methylsulfonyl)pyrrolo(3,4- c)pyrazol-5(4H)-yl)tetrahydro-, (2R,3S,5R)-', 'AC-28992', 'HY-15981', 'NS00073001', 'D10317', 'L10002', 'J-690074', 'Q21098979', '(2R,3S,5R)-2-(2,5-Difluorophenyl)-5[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-2H-pyran-3-amine', 'OMARIGLIPTIN', 'Omarigliptin', '1226781-44-7']	398.122418	0.97797	positive	mcebio	pluskal_mce_1D1_J23_id
BGLPECHZZQDNCD-UHFFFAOYSA-N	BGLPECHZZQDNCD	CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1	CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1	Cerdulatinib	['Cerdulatinib', '1198300-79-6', 'Cerdulatinib (PRT062070)', 'Cerdulatinib [INN]', 'PRT062070', 'UNII-D1LXQ45S1O', 'D1LXQ45S1O', '4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide', 'PRT-062070', 'Cerdulatinib (PRT2070)', '4-(Cyclopropylamino)-2-((4-(4-(ethanesulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide', '4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)-1-piperazinyl)phenyl)amino)-', 'CHEMBL4116008', 'RVT-502', 'PRT-2070', 'PRT 062070', '4-(cyclopropylamino)-2-({4-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide', 'PRT2070', 'CERDULATINIB [WHO-DD]', 'SCHEMBL736734', 'GTPL8957', 'DTXSID001115521', 'BCP10681', 'EX-A2143', 'YXB30079', 'BDBM50468574', 'NSC800071', 'NSC825827', 's3566', 'AKOS026750510', 'CS-3329', 'DB15499', 'NSC-800071', 'NSC-825827', 'SB16931', 'Cerdulatinib; PRT062070; PRT2070', 'NCGC00386415-04', '4-(cyclopropylamino)-2-(4-(4-(ethylsulfonyl)piperazin-1-yl)phenylamino)pyrimidine-5-carboxamide', 'AC-30243', 'AS-56368', 'HY-15999', 'FT-0741914', 'C71670', 'Q27075860', 'PRT2070; PRT-2070; PRT 2070; PRT-062070; PRT 062070; PRT062070', 'S5I', 'DA-34986', 'A14147', 'PRT062070; PRT2070', 'Cerdulatinib', 'Cerdulatinib', '1198300-79-6']	445.189609	-0.2120499999999976	positive	mcebio	pluskal_mce_1D1_J23_id
FZHHRERIIVOATI-UHFFFAOYSA-N	FZHHRERIIVOATI	OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2	OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2	P7C3	['P7C3', '301353-96-8', '1-(3,6-Dibromo-carbazol-9-yl)-3-phenylamino-propan-2-ol', '1-(3,6-dibromo-9H-carbazol-9-yl)-3-(phenylamino)propan-2-ol', '1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol', 'MFCD00572918', '3,6-Dibromo-alpha-[(phenylamino)methyl]-9H-carbazole-9-ethanol', '77ZWJ3QXR9', 'Oprea1_535378', 'Oprea1_634683', 'SCHEMBL410147', 'CHEMBL2442630', 'DTXSID70385472', 'EX-A372', 'HMS3886P19', 'P7C-3', 'BCP09423', 'AKOS000630504', 'AKOS016344050', 'CCG-269486', 'CS-5759', 'P7C3, >=98% (HPLC)', 'NCGC00263551-06', 'AC-32893', 'AS-19957', 'BP162788', 'HY-15976', 'BB 0255098', 'EU-0002979', 'S7968', 'SR-01000414355', 'J-017798', 'Q7117948', 'SR-01000414355-1', '1-Anilino-3-(3,6-dibromo-9H-carbazol-9-yl)-2-propanol', '3,6-Dibromo-?-[(phenylamino)methyl]-9H-carbazole-9-ethanol', '9H-Carbazole-9-ethanol, 3,6-dibromo-alpha-[(phenylamino)methyl]-', '3,6-DIBROMO-.ALPHA.-((PHENYLAMINO)METHYL)-9H-CARBAZOLE-9-ETHANOL', '9H-CARBAZOLE-9-ETHANOL, 3,6-DIBROMO-.ALPHA.-((PHENYLAMINO)METHYL)-', 'STK835004', 'DB-128156', '3,6-Dibromo-?[(phenylamino)methyl]-9H-carbazole-9-ethanol', 'P7C3', 'P7C3', '301353-96-8']	471.978587	4.555050000000003	both	mcebio	pluskal_mce_1D1_J23_id
ZKZXNDJNWUTGDK-NSCUHMNNSA-N	ZKZXNDJNWUTGDK	O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1c2ccncc2ccc1	O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1c2ccncc2ccc1	h-89	['h-89', '127243-85-0', 'H 89', 'H-89 DIHYDROCHLORIDE', 'N-(2-(4-Bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide', 'N-[2-(P-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE', 'N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide', 'Protein kinase inhibitor H-89', 'CHEMBL104264', 'H89', 'N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide', 'M876330O56', '5-Isoquinolinesulfonamide, N-(2-((3-(4-bromophenyl)-2-propenyl)amino)ethyl)-', 'N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide', 'N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE', 'N-(2-((3-(4-Bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamide', '5-Isoquinolinesulfonamide, N-[2-[[3-(4-bromophenyl)-2-propen-1-yl]amino]ethyl]-', 'CHEBI:47495', 'N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide', '1ydt', '5-ISOQUINOLINESULFONAMIDE, N-(2-((3-(4-BROMOPHENYL)-2-PROPEN-1-YL)AMINO)ETHYL)-', 'UNII-M876330O56', 'H-89 free base?', 'H-89 (E-isomer)', 'BiomolKI_000035', 'BiomolKI2_000043', 'H-89 (hydrochloride salt)', 'N-(2-((3-(4-Bromophenyl)-2-propenyl)amino)ehtyl)-5-isoquinolinesulfonamide dihydrochloride', 'Lopac0_000140', 'BSPBio_001107', 'Protein kinase inhibitor H89', 'SCHEMBL123495', 'BMK1-D11', 'GTPL5983', 'BDBM15211', 'BRD7647', 'N-[2-[p-Bromocinnamylamino]ethyl]-5-isoquinolinesulfonmide', 'CHEBI:191396', 'BCPP000214', 'DTXSID801022528', 'HMS1362G09', 'HMS1792G09', 'HMS1990G09', 'HMS3403G09', 'BCP02706', 'BRD-7647', 'EX-A2432', 'EI-196', 'NSC755766', 'NSC782017', '(E)-N-(2-((3-(4-bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamide', 'AKOS025394289', 'AKOS037647444', 'BCP9000757', 'CCG-100639', 'CS-3386', 'DB07995', 'NSC-755766', 'NSC-782017', 'IDI1_002139', 'N-[2-[[3-(4-Bromophenyl)-2-propen-1-yl]amino]ethyl]-5-isoquinolinesulfonamide', 'NCGC00162073-01', 'NCGC00162073-02', 'NCGC00162073-03', 'NCGC00162073-04', 'NCGC00162073-07', 'NCGC00162073-13', 'NCGC00162073-14', 'AC-27757', 'AS-73687', 'HY-15979', 'NS00068838', 'H-89, Dihydrochloride - CAS 127243-85-0', 'A805668', 'Q5627831', 'BRD-K27737647-001-04-2', 'BRD-K27737647-300-01-4', 'N-[2-(p-bromocinnamylamino)ethyl]-5-isoquinolinesulfonamide', '(E)-N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide', 'N-[2-(p-Bromocinnamylamino)ethyl]-5-Isoquinoline Sulfonamide, 98%', '(E)-N-(2-(3-(4-bromophenyl)allylamino)ethyl)isoquinoline-5-sulfonamide', 'N-[2-[[(E)-3-(4-bromophenyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide', 'N-[2-[3-(4-bromophenyl)allylamino]ethyl]isoquinoline-5-sulfonamide dihydrochloride', '1000995-75-4', 'N-[2-(4-Bromocinnamylamino)ethyl]-5-isoquinolinesulfonamide', 'N-[2-(p-Bromocinnamylamino)ethyl]-5-isoquinolinesulfonamide dihydrochloride', '130964-39-5', 'H-89 (dihydrochloride)', 'H-89 dihydrochloride hydrate', 'H 89 2HCl', 'H 89 dihydrochloride', 'N-(2-((3-(4-Bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamide dihydrochloride', 'H-89 2HCL', 'Protein kinase inhibitor H-89 dihydrochloride', 'N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride', '(E)-N-(2-((3-(4-bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamide dihydrochloride', 'H-89 Chloride', 'H-89 hydrochloride', 'H-89.Dihydrochloride', 'EU-0100140', 'Amyloid b-Protein (1-28)', 'H-89.2HCl', 'C20H20BrN3O2S.2HCl', 'SCHEMBL1048972', 'SCHEMBL1048974', 'CHEMBL1315166', 'CHEBI:131488', 'HMS3229M18', 'BCP15626', 'HB0314', 'HY-15979A', 'MFCD00214120', 's1582', 'AKOS015908937', 'CCG-206850', 'CS-3387', 'N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride', 'NCGC00093630-01', 'AS-59346', 'SW219404-1', 'B 1427', 'D94893', 'F14780', 'SR-01000075706', 'J-005475', 'SR-01000075706-1', 'N-[2-(p-Bromocinnamylamino)ethyl]-5-isoquinolinesulfonamide 2HCl', 'N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide hydrochloride', 'N-[2-(p-Bromocinnamylamino)ethyl]-5-isoquinolinesulfonamide dihydrobromide', 'N-(2-((3-(4-Bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamidedihydrochloride', 'N-[2-(P-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE DIHYDROCHLORIDE', 'N-[2-[[3-(4-Bromophenyl)-2-propenyl]amino]-5-isoqu inolinesulfonamide dihydrochloride', 'N-[2-[[3-(4-Bromophenyl)-2-propenyl]amino]ethyl]-5-isoquinolinesulfonamide dihydrochloride', 'N-[2-[[3-(4-Bromophenyl)-2-propenyl]amino]ethyl]-5-isoquinolinesulfonamidedihydrochloride', '5-[(2-{[3-(4-bromophenyl)prop-2-en-1-yl]azaniumyl}ethyl)sulfamoyl]isoquinolin-2-ium dichloride', 'h-89', 'H-89 (dihydrochloride)', '130964-39-5']	445.04596	2.9874600000000013	negative	mcebio	pluskal_mce_1D1_J23_id
LGLHCXISMKHLIK-UHFFFAOYSA-N	LGLHCXISMKHLIK	COc1c(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)ccc(N2CCN(C)CC2)c1	COc1c(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)ccc(N2CCN(C)CC2)c1	XMD8-87	['XMD8-87', '1234480-46-6', 'ACK1-B19', '6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-', 'LUN80466', 'CHEMBL1672987', 'XMD 8-87', '1234480-46-6 (free base)', '2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-11-methyl-5Hbenzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino)-11-methyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'Scaffold, B19', 'SCHEMBL619088', 'XMD887', 'BCP19603', 'BCP19604', 'EX-A1296', 'BDBM50337126', 'MFCD30742941', 's8272', 'AKOS030632024', 'CCG-269185', 'CS-6438', 'AC-32974', 'BS-14733', 'HY-15811', 'SY318155', 'D84022', '1321828-64-1', '2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-11-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', '2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-11-methyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '2-[[2-Methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '5,11-Dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'XMD8-87', 'XMD8-87', '1234480-46-6']	445.222623	0.5134200000000007	missing	mcebio	pluskal_mce_1D1_J23_id
SUNXHXDJOIXABJ-NSHDSACASA-N	SUNXHXDJOIXABJ	Cc1cc(Nc2c(F)cc(C#N)c(NC(C)c3ccc(F)cc3)n2)n[nH]1	Cc1cc(Nc2c(F)cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1	905586-69-8	['905586-69-8', 'AZ-960', 'AZ 960', 'AZ960', '(S)-5-fluoro-2-((1-(4-fluorophenyl)ethyl)amino)-6-((5-methyl-1H-pyrazol-3-yl)amino)nicotinonitrile', '(S)-5-Fluoro-2-(1-(4-fluorophenyl)ethylamino)-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile', 'M63IS9PTJF', 'CHEMBL1774055', '3-Pyridinecarbonitrile, 5-fluoro-2-(((1S)-1-(4-fluorophenyl)ethyl)amino)-6-((5-methyl-1H-pyrazol-3-yl)amino)-', '5-Fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3-pyridinecarbonitrile', '5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile', '5-fluoro-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile', 'UNII-M63IS9PTJF', 'SUNXHXDJOIXABJ-NSHDSACASA-N', 'MLS006011063', 'GTPL8476', 'SCHEMBL14840365', 'DTXSID60238201', 'BCPP000371', 'BCP27683', 'EX-A1802', 'AZ 960;AZ960', 'BDBM50343725', 's2214', 'AKOS027420925', 'BCP9000348', 'CCG-268082', 'CS-6209', 'NCGC00346581-01', 'NCGC00346581-02', 'NCGC00346581-04', 'NCGC00346581-06', 'AC-32981', 'AS-74896', 'HY-10411', 'SMR004702855', 'SW219623-1', 'A19389', 'C77068', 'J-502242', 'Q27074679', 'Z2037280525', '(R)-5-fluoro-2-(1-(4-fluorophenyl)ethylamino)-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile', '(S)-5-Fluoro-2-((1-(4-fluorophenyl)ethyl)amino)-6-((5-methyl-1H-pyrazol-3-yl)amino) Nicotinonitrile', '(S)-5-Fluoro-2-(1-(4-fluorophenyl)ethylamino)-6-(5-methyl-1H-pyrazol-3-ylamino) nicotinonitrile', '(S)-5-fluoro-2-(1-(4-fluorophenyl)ethylamino)-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile;AZ 960', 'AZ960, 5-Fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3-pyridinecarbonitrile, 5-fluoro-2-(1-(4-fluorophenyl)ethylamino)-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile', '905586-69-8', 'AZ960', '905586-69-8']	354.140451	2.8737400000000006	both	mcebio	pluskal_mce_1D1_J23_id
HRYNCLKDKCPYBF-UHFFFAOYSA-N	HRYNCLKDKCPYBF	COc1c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	COc1c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	HG-14-10-04	['HG-14-10-04', '1356962-34-9', '5-Chloro-4-(1H-indol-3-yl)-N-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidin-2-amine', 'CHEMBL5172338', '5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine', 'SCHEMBL517288', 'CHEBI:95092', 'HRYNCLKDKCPYBF-UHFFFAOYSA-N', 'DTXSID301025927', 'HMS3672I03', 'BCP24835', 'EX-A2545', 'BDBM50605412', 's6513', 'AKOS030526448', 'CS-3257', 'NCGC00390583-01', 'AC-36124', 'HG141004', 'HY-15801', 'MS-29833', 'F20801', 'A906951', 'Q27166857', '5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-2-pyrimidinamine', 'A16267', 'HG-14-10-04', 'HG-14-10-04', '1356962-34-9']	531.251336	2.8340200000000006	both	mcebio	pluskal_mce_1D1_J23_id
JXPCDMPJCKNLBY-UHFFFAOYSA-N	JXPCDMPJCKNLBY	CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1	CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1	VER-50589	['VER-50589', '747413-08-7', '5-(5-Chloro-2,4-Dihydroxyphenyl)-N-Ethyl-4-(4-Methoxyphenyl)isoxazole-3-Carboxamide', 'VER50589', '5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide', 'CHEMBL252124', '5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-3-isoxazolecarboxamide', 'C19H17ClN2O5', '2uwd', 'Isoxazole, 33', 'VER 50589', 'H4E4ND635H', 'SCHEMBL2948052', 'BDBM20899', 'JXPCDMPJCKNLBY-UHFFFAOYSA-N', 'HMS3653N05', 'BCP09372', 'EX-A2526', 'XEB41308', 's7459', 'AKOS016013276', 'AKOS026750396', 'CCG-268508', 'DB06964', 'SB19441', 'NCGC00378612-02', 'AC-33007', 'BS-17518', 'HY-15984', 'PD056099', 'PD087146', 'NS00071235', 'SW220170-1', 'D82615', 'A865808', 'Q27095874', '3-Isoxazolecarboxamide, 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-', '2GG', '5-(5-Chloranyl-2,4-bis(oxidanyl)phenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide', '5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxy-phenyl)-isoxazole-3-carboxylic acid ethylamide', 'VER 50589;VER50589', 'VER-50589', 'VER-50589', '747413-08-7']	388.082599	1.62952	both	mcebio	pluskal_mce_1D1_J23_id
CWJJHESJXJQCJA-UHFFFAOYSA-N	CWJJHESJXJQCJA	c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1	c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1	AMD 3465	['AMD 3465', '185991-24-6', 'AMD-8664', 'AMD-3465', '2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-', 'AMD3465', 'IMD9Z48ZTT', 'CHEMBL477121', 'rac Methamphetamine-d3 Hydrochloride', '36913-10-7', 'N-(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1-(pyridin-2-yl)methanamine', 'AMD3465 (*Hexahydrobromide*)', 'N-(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine', 'UNII-IMD9Z48ZTT', 'SCHEMBL13527941', 'AMD8664', 'DTXSID80864849', 'AMD 3465 (*Hexahydrobromide*)', 'AMD-3465 (*Hexahydrobromide*)', 'BDBM50270276', 'HY-15971A', 'AKOS030526677', 'FT-0689764', 'A880690', 'A907742', 'Q27280798', 'N-(2-pyridylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine', 'N-[[4-(1,4,8,11-Tetraazacyclotetradec-1-ylmethyl)phenyl]methyl]-2-pyridinemethanamine', 'Pyridin-2-ylmethyl-[4-(1,4,8,11tetraaza-cyclotetradec-1-ylmethyl)-benzyl]-amine', '1-(Pyridin-2-yl)-N-({4-[(1,4,8,11-tetraazacyclotetradecan-1-yl)methyl]phenyl}methyl)methanamine', 'N-[1,4,8,11-Tetraazacyclotetradecanyl-1,4-phenylenebis(methylene)]-2-(amino-methyl)pyridine', '185991-07-5', 'AMD3465 hexahydrobromide', 'AMD 3465 (hexahydrobromide)', 'AMD 3465 hexahydrobromide', 'GENZ-644494 (hexahydrobromide)', 'N-[[4-(1,4,8,11-Tetraazacyclotetradec-1-ylmethyl)phenyl]methyl]-2-pyridinemethanamine hexahydrobromide', 'n-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-2-pyridinemethanamine hexahydrobromide', 'N-[(4-[1,4,8,11-tetraazacyclotetradec-1-ylmethyl]phenyl)methyl]-2-pyridinemethanamine hexahydrobromide', 'AMD 3465 HEXAHBR', 'MFCD20926342', 's2879', 'AKOS024458016', 'CCG-270562', 'HY-15971', 'MS-31668', 'J-011934', '185991-07-5, 185991-24-6 (free base)', 'n-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-2-pyridinemethanamine 6hbr', 'N-(4-((1,4,8,11-Tetraazacyclotetradecan-1-yl)methyl)benzyl)-1-(pyridin-2-yl)methanamine hexahydrobromide', 'AMD 3465', 'AMD 3465 (hexahydrobromide)', '185991-07-5']	410.315795	1.5718700000000014	positive	mcebio	pluskal_mce_1D1_J23_id
ZBRAJOQFSNYJMF-SFHVURJKSA-N	ZBRAJOQFSNYJMF	CC(C)C(O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1	CC(C)[C@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1	Seviteronel	['Seviteronel', 'VT-464', '1610537-15-9', 'UNII-8S5OIN36X4', '8S5OIN36X4', '(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol', '1H-1,2,3-Triazole-5-methanol, alpha-(6,7-bis(difluoromethoxy)-2-naphthalenyl)-alpha-(1-methylethyl)-, (alphaS)-', '1H-1,2,3-Triazole-5-methanol, alpha-[6,7-bis(difluoromethoxy)-2-naphthalenyl]-alpha-(1-methylethyl)-, (alphaS)-', 'SEVITERONEL [INN]', 'SEVITERONEL [WHO-DD]', 'CHEMBL3264610', 'SCHEMBL23299702', 'ZBRAJOQFSNYJMF-SFHVURJKSA-N', 'DTXSID401025651', 'EX-A5986', 'NSC783294', 'NSC788846', 'AKOS030526607', 'CS-3139', 'DB12275', 'NSC-783294', 'NSC-788846', 'SB17087', 'NCGC00390672-01', 'HY-15996', 'MS-26762', 'NS00073411', 'Q21098941', '(1S)-1-(6,7-BIS(DIFLUOROMETHOXY)NAPHTHALEN-2-YL)-2-METHYL-1-(1H-1,2,3-TRIAZOLE-4-YL)PROPAN-1-OL', '(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(1H-1,2,3-triazol-4-yl)propan-1-ol', '(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol', '1H-1,2,3-TRIAZOLE-5-METHANOL, .ALPHA.-(6,7-BIS(DIFLUOROMETHOXY)-2-NAPHTHALENYL)-.ALPHA.-(1-METHYLETHYL)-, (.ALPHA.S)-', 'Seviteronel;VT464;VT 464', 'Seviteronel', 'Seviteronel', '1610537-15-9']	399.120604	2.5899400000000004	both	mcebio	pluskal_mce_1D1_J24_id
PRXXYMVLYKJITB-IZZDOVSWSA-N	PRXXYMVLYKJITB	Cn1cc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4N)c3)cc2)cn1	Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1	Domatinostat	['Domatinostat', '910462-43-0', '4SC-202', '4SC-202 (free base)', '(E)-N-(2-aminophenyl)-3-(1-((4-(1-methyl-1H-pyrazol-4-yl)phenyl)sulfonyl)-1H-pyrrol-3-yl)acrylamide', '264ARM7UXX', '4SC202', 'Hdac inhibitor 4sc-202', 'UNII-264ARM7UXX', '(E)-N-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide', '2-Propenamide, N-(2-aminophenyl)-3-(1-((4-(1-methyl-1H-pyrazol-4-yl)phenyl)sulfonyl)-1H-pyrrol-3-yl)-, (2E)-', '4SC 202', 'DOMATINOSTAT [INN]', 'DOMATINOSTAT [WHO-DD]', 'SCHEMBL1613939', 'SCHEMBL1613943', 'CHEMBL4283683', 'PRXXYMVLYKJITB-IZZDOVSWSA-N', 'BCP18522', 'BDBM50470579', 'HY-16012A', 's7555', 'AKOS030526982', 'CCG-269205', 'CS-3275', 'DB13101', 'NCGC00384199-04', '4SC-202?', 'AS-77606', 'NS00072115', 'A860619', 'Q27254045', '(E)-N-(2-Amino-phenyl)-3-{1-[4-(1-methyl-1H-pyrazol-4-yl)-benzene sulfonyl]-1H-pyrrol-3-yl}-acrylamide', '(E)-N-(2-amino-phenyl)-3-{1-[4-(1-methyl-1H-pyrazol-4-yl)-benzenesulfonyl]-1H-pyrrol-3-yl}-acrylamide', '(E)-N-(2-aminophenyl)-3-(1-(4-(1-methyl-1H-pyrazol-4-yl)phenylsulfonyl)-1H-pyrrol-3-yl)acrylamide', '4SC 202 free base;4SC202 free base', 'A14354', 'Domatinostat', 'Domatinostat', '910462-43-0']	447.136511	2.05574	both	mcebio	pluskal_mce_1D1_J24_id
GMIZZEXBPRLVIV-VIFPVBQESA-N	GMIZZEXBPRLVIV	Cn1cc(-c2c3nc(C4CCCNC4)c(Br)c(N)n3nc2)cn1	Cn1cc(-c2c3nc([C@H]4CCCNC4)c(Br)c(N)n3nc2)cn1	891494-64-7	['891494-64-7', 'SCH900776 (S-isomer)', '(S)-6-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-A]pyrimidin-7-amine', 'SCH900776 S-isomer', '6-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-((3S)-piperidin-3-yl)pyrazolo(1,5-a)pyrimidin-7-amine', 'MK-8776 S-isomer', 'UNII-99Y1V29WVE', '99Y1V29WVE', '6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine', 'Pyrazolo(1,5-a)pyrimidin-7-amine, 6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(3S)-3-piperidinyl-', 'C15H18BrN7', 'SCHEMBL17466881', 'DTXSID60237552', 'BCP06478', 'EX-A2102', 'HY-15532B', 'MFCD23135227', 'AKOS025149359', 'CS-1119', 'NCGC00346653-01', 'MS-26097', 'SCH900776 S-isomer; MK-8776 S-isomer', 'A903422', 'Q27272248', '891494-64-7', 'SCH900776 (S-isomer)', '891494-64-7']	375.080706	0.9119499999999996	positive	mcebio	pluskal_mce_1D1_J24_id
AOPORIRPXVMWSL-DEOSSOPVSA-N	AOPORIRPXVMWSL	Cc1c(CNC(=O)N2CCCC2C(=S)N(C)C)ccc(C(=O)N2Cc3c(Nc4ccccc42)n(C)nc3)c1	Cc1c(CNC(=O)N2CCC[C@H]2C(=S)N(C)C)ccc(C(=O)N2Cc3c(Nc4ccccc42)n(C)nc3)c1	LIT-001 (free base)	['LIT-001 (free base)', '2245072-20-0', 'LIT-001', 'CHEMBL4204210', '(2S)-2-(dimethylcarbamothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide', '(S)-2-(Dimethylcarbamothioyl)-N-(2-methyl-4-(1-methyl-1,4,5,10-tetrahydrobenzo[b]pyrazolo[3,4-e][1,4]diazepine-5-carbonyl)benzyl)pyrrolidine-1-carboxamide', 'LIT-001 free base', 'LIT001', 'GTPL10444', 'EX-A3830', 'BDBM50459398', 'AKOS040733605', 'Y6596259AE', 'compound 57 [PMID: 30199637]', 'AC-35744', 'HY-124733', 'CS-0087491', 'E74073', '(2S)-N-[[4-[(4,10-Dihydro-1-methylpyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-2-[(dimethylamino)thioxomethyl]-1-pyrrolidinecarboxamide', '1-Pyrrolidinecarboxamide, N-[[4-[(4,10-dihydro-1-methylpyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-2-[(dimethylamino)thioxomethyl]-, (2S)-', '2245072-21-1', 'LIT-001 (free base)', 'LIT-001', '2245072-21-1']	531.241644	2.8348500000000003	both	mcebio	pluskal_mce_1D1_J24_id
BXNRVJLIEMQDOL-UHFFFAOYSA-N	BXNRVJLIEMQDOL	Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1c(F)cc(C#N)cc1	Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1c(F)cc(C#N)cc1	FGTI-2734	['FGTI-2734', '1247018-19-4', 'N-(2-((4-cyano-2-fluorophenyl)((1-methyl-1H-imidazol-5-yl)methyl)amino)ethyl)-N-(cyclohexylmethyl)pyridine-2-sulfonamide', 'CHEMBL1258350', 'N-[2-[4-cyano-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)pyridine-2-sulfonamide', 'SCHEMBL463380', 'BXNRVJLIEMQDOL-UHFFFAOYSA-N', 'GLXC-26397', 'EX-A7763', 'BDBM50327998', 'AKOS040733160', 'MS-29481', 'HY-128350', 'CS-0099052', 'FGTI-2734', 'FGTI-2734', '1247018-19-4']	510.221323	3.5056400000000014	both	mcebio	pluskal_mce_1D1_J24_id
ZFGXZJKLOFCECI-UHFFFAOYSA-N	ZFGXZJKLOFCECI	Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	SKI II	['SKI II', '312636-16-1', '4-[[4-(4-Chlorophenyl)-2-thiazolyl]amino]phenol', 'SphK-I2', 'SKI-II', 'Sphingosine Kinase Inhibitor 2', '4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol', '4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenol', 'Sphingosine Kinase Inhibitor', '4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol', '4-((4-(4-Chlorophenyl)thiazol-2-yl)amino)phenol', 'SKI 2', 'CHEMBL1076555', 'MFCD00733553', 'phenol, 4-[[4-(4-chlorophenyl)-2-thiazolyl]amino]-', 'SKIII', '4-[[4-(4-chlorophenyl)thiazol-2-yl]amino]phenol', '3vzd', 'UUL', 'Ski ii (sphk-i2)', 'Kinome_2076', 'Oprea1_828596', 'SCHEMBL526321', 'GTPL6041', 'CHEBI:92375', 'DTXSID90353799', 'ZFGXZJKLOFCECI-UHFFFAOYSA-N', 'HMS3268L05', 'HMS3413G03', 'HMS3650M12', 'HMS3653G15', 'HMS3674I15', 'HMS3677G03', 'HMS3748I05', 'HMS3871K13', 'KUC104644N', 'EX-A2441', 'BDBM50312869', 'KSC-1-277', 'AKOS002268816', 'CCG-265019', 'CS-5598', 'SB19325', 'SKI II, >=98% (HPLC), solid', 'NCGC00092309-01', 'NCGC00092309-02', 'NCGC00092309-06', 'AC-32743', 'AS-67291', 'HY-13822', 'N-aryl-4-aryl-1,3-thiazole-2-amine, 5', 'FT-0644394', 'S7176', 'SW123515-2', 'A820778', 'SR-01000946305', 'J-018326', 'SR-01000946305-1', 'BRD-K20755323-001-01-8', 'Q27088850', 'SKI-2', 'STL255710', 'DB-047998', 'EC-000.2449', 'SKI II', 'SKI II', '312636-16-1']	302.028062	3.309050000000002	positive	mcebio	pluskal_mce_1D1_J24_id
UJEAABFSXKCSGI-UHFFFAOYSA-N	UJEAABFSXKCSGI	O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1	O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1	MK-8245	['MK-8245', '1030612-90-8', 'MK8245', 'MK 8245', '2-(5-(3-(4-(2-bromo-5-fluorophenoxy)piperidin-1-yl)isoxazol-5-yl)-2H-tetrazol-2-yl)acetic acid', '537E7QE8LX', 'CHEMBL1938870', '2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid', '2H-Tetrazole-2-acetic acid, 5-(3-(4-(2-bromo-5-fluorophenoxy)-1-piperidinyl)-5-isoxazolyl)-', 'UNII-537E7QE8LX', '2H-Tetrazole-2-acetic acid, 5-[3-[4-(2-bromo-5-fluorophenoxy)-1-piperidinyl]-5-isoxazolyl]-;2H-Tetrazole-2-acetic acid, 5-[3-[4-(2-bromo-5-fluorophenoxy)-1-piperidinyl]-5-isoxazolyl]-', 'UJEAABFSXKCSGI-UHFFFAOYSA-N', 'MLS006011144', 'SCHEMBL472978', 'DTXSID80145625', 'HMS3654I12', 'AMY23640', 'BCP02516', 'EX-A2267', 'BDBM50362592', 'MFCD20039622', 's1158', 'AKOS026750582', 'CCG-269424', 'CS-0410', 'DB13024', 'SB19577', 'NCGC00346680-01', 'NCGC00346680-05', 'AC-28436', 'AS-19554', 'HY-13070', 'SMR004702921', 'NS00072537', 'SW220251-1', 'Q27261073', '(5-{3-[4-(2-BROMO-5-FLUOROPHENOXY)PIPERIDIN-1-YL]-1,2-OXAZOL-5-YL}-1,2,3,4-TETRAZOL-2-YL)ACETIC ACID', '(5-{3-[4-(2-Bromo-5-fluorophenoxy)piperidin-1-yl]isoxazol-5-yl}-2H-tetrazol-2-yl)acetic acid', '5-[3-[4-(2-Bromo-5-fluorophenoxy)-1-piperidinyl]-5-isoxazolyl]-2H-tetrazole-2-acetic acid', 'MK-8245', 'MK-8245', '1030612-90-8']	466.040043	1.13906	both	mcebio	pluskal_mce_1D1_J24_id
KSOVGRCOLZZTPF-QMKUDKLTSA-N	KSOVGRCOLZZTPF	Cc1c(N2CCN(C)CC2)ccc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)c1	Cc1c(N2CCN(C)CC2)ccc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)c1	Cenisertib	['Cenisertib', '871357-89-0', 'AS703569', 'AS-703569', 'Cenisertib [INN]', 'R-763', '(1S,2S,3R,4R)-3-((5-fluoro-2-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide', 'CHEMBL1614709', 'AS 703569', '5277GPA358', 'R763', 'R 763', '(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide', 'Bicyclo(2.2.1)hept-5-ene-2-carboxamide, 3-((5-fluoro-2-((3-methyl-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)amino)-, (1S,2S,3R,4R)-', 'Aurora kinase inhibitor as703569', 'UNII-5277GPA358', '(1S,2S,3R,4R)-3-((5-FLUORO-2-((3-METHYL-4-(4-METHYLPIPERAZIN-1-YL)PHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)BICYCLO(2.2.1)HEPT-5-ENE-2-CARBOXAMIDE', 'AS-703569;R-763', 'CENISERTIB [WHO-DD]', 'SCHEMBL400147', 'GTPL9927', 'KSOVGRCOLZZTPF-QMKUDKLTSA-N', 'BDBM50389967', 'NSC763930', 'AKOS040741531', 'compound 2 [PMID: 22695126]', 'DB06347', 'NSC-763930', 'compound 60a [WO2005118544A2]', 'enantiomer E1 [WO2005118544A2]', 'HY-13072', 'MS-28200', 'CS-0003175', 'Q27260973', '(1R,2R,3S,4S)-N4-(3-Aminocarbonylbicyclo[2.2.1]hept-5-en-2-yl)-5-fluoro-N2-[3-methyl-4-(4-methlypiperazin-1-yl)phenyl]-2,4-pyrimidinediamine', '(1R,2R,3S,4S)-N4-(3-Aminocarbonylbicyclo[2.2.1]hept-5-en-2-yl)-5-fluoro-N2-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-pyrimidinediamine', 'AS-703569; R-763', 'Cenisertib', 'Cenisertib', '871357-89-0']	451.249587	0.9302700000000008	both	mcebio	pluskal_mce_1D1_J24_id
HGBLIBDRBSWLRN-UHFFFAOYSA-N	HGBLIBDRBSWLRN	CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1	CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1	CHEMBL3781349	['CHEMBL3781349', 'tetrahydro-pyrimidin-1-yl]-benzamidine', '1832686-43-7', '3-[3-(1-Benzyl-piperidin-4-ylmethyl)-5-methyl-2-oxo-', '3-[3-(1-Benzyl-piperidin-4-ylmethyl)-5-methyl-2-oxo- tetrahydro-pyrimidin-1-yl]-benzamidine', '3-{3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl}benzene-1-carboximidamide', 'SCHEMBL17302861', 'BDBM50157632', '1832686-44-8', 'SRI 31215 (TFA)', 'SRI 31215', '3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid', 'EX-A3201', 'HY-114363A', 'MS-29863', 'CS-0083769', 'CHEMBL3781349', 'SRI 31215 (TFA)', '1832686-44-8']	419.268511	3.2709400000000013	positive	mcebio	pluskal_mce_1D1_J24_id
OQAHHWOPVDDWHD-INIZCTEOSA-N	OQAHHWOPVDDWHD	CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cnccc1	CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cnccc1	186452-09-5	['186452-09-5', 'gpi-1046', '(S)-3-(Pyridin-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate', '3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate', 'CHEMBL6367', '(S)-3-(PYRIDINE-3-YL)PROPYL 1-(3,3-DIMETHYL-2-OXOPENTANOYL)PYRROLIDINE-2-CARBOXYLATE', 'L-Proline, 1-(3,3-dimethyl-1,2-dioxopentyl)-, 3-(3-pyridinyl)propyl ester', '(2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENTYL]-2-PYRROLIDINECARBOXYLATE', '3-pyridin-3-ylpropyl(2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)pyrrolidine-2-carboxylate', 'GPI', 'SCHEMBL4766380', 'BDBM23334', 'GTPL11483', 'DTXSID00332191', '1f40', 'AKOS015994582', 'AM84643', 'DB01951', 'ES-0040', '1-(3,3-DIMETHYL-1,2-DIOXOPENTYL)-L-PROLINE 3-(3-PYRIDINYL)PROPYL ESTER', '3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate', 'HY-124619', 'CS-0087142', 'NS00069343', 'A880654', 'Q27093051', '3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)-L-prolinate', '(S)-3-(Pyridin-3-yl)propyl1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate', '3-(3-pyridyl)-1-propyl (2s)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-pyrrolidinecarboxylate', 'MFCD00953146', '186452-09-5', 'GPI-1046', '186452-09-5']	360.204907	2.49899	positive	mcebio	pluskal_mce_1D1_J24_id
DWEHITNKTMMZBR-RUZDIDTESA-N	DWEHITNKTMMZBR	CN(C)CCC(CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1	CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1	A-385358	['A-385358', '406228-55-5', 'CHEMBL192571', 'N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide', 'Phenylpiperidine, 1a', 'SCHEMBL681275', 'A 385358', 'dimethylpiperidin-1-yl)benzamide', 'BDBM21400', 'BCP18411', 'AKOS040741016', 'HY-16014', 'MS-30911', 'CS-0006108', 'yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-', 'N-[4-[[(2R)-4-(Dimethylamino)-1-phenylsulfanylbutan-2-', '4-(3-dimethylamino-1-phenylsulfanylmethylpropylamino)-n-(4-(4,4-dimethylpiperidin-1-yl)benzoyl)-3-nitrobenzenesulfonamide', 'N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide', 'A17064', 'A-385358', 'A-385358', '406228-55-5']	639.254911	4.451840000000003	both	mcebio	pluskal_mce_1D1_K1_id
NQFWNRFKRYMGAI-OXHJWIHTSA-N	NQFWNRFKRYMGAI	CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)OC	CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	Z-Ile-Glu-Pro-Phe-Ome	['Z-Ile-Glu-Pro-Phe-Ome', '252557-97-4', 'CH 5450', 'CH-5450', 'CHEMBL355430', '(4S)-5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid', 'CKA55797', 'BDBM50068918', 'AKOS005067854', 'CS-3460', 'HY-16707', 'MS-30973', 'Z-Ile-Glu-Pro-Phe-OmeZ-Ile-Glu-Pro-Phe-Ome', 'F85074', '(S)-4-((2S,3S)-2-(((benzyloxy)carbonyl)amino)-3-methylpentanamido)-5-((S)-2-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl)pyrrolidin-1-yl)-5-oxopentanoic acid', '(S)-4-((2S,3S)-2-Benzyloxycarbonylamino-3-methyl-pentanoylamino)-5-[(S)-2-((S)-1-methoxycarbonyl-2-phenyl-ethylcarbamoyl)-pyrrolidin-1-yl]-5-oxo-pentanoic acid', 'Z-Ile-Glu-Pro-Phe-Ome', 'CH 5450', '252557-97-4']	652.310829	2.4591800000000035	both	mcebio	pluskal_mce_1D1_K1_id
NEMHIKRLROONTL-QMMMGPOBSA-N	NEMHIKRLROONTL	[N-]=[N+]=Nc1ccc(CC(N)C(=O)O)cc1	[N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1	4-Azido-L-phenylalanine	['4-Azido-L-phenylalanine', '33173-53-4', 'H-P-AZIDO-PHE-OH', '4-Azidophenylalanine', 'p-azidophenylalanine', '(S)-2-Amino-3-(4-azidophenyl)propanoic acid', 'p-azido-l-phenylalanine', '(2S)-2-amino-3-(4-azidophenyl)propanoic acid', 'L-Phenylalanine, 4-azido-', 'AZF', 'MFCD00238100', 'p-azido-L-Phe', '4-N3-L-phenylalanine', 'H-p-Azido-L-Phe-OH', 'H-4-azido-L-Phe-OH', 'para-Azido-L-phenylalanine', 'H-Phe(4-N3)-OH', '3-(p-azidophenyl)-L-alanine', 'SCHEMBL13482800', 'DTXSID10186829', 'CHEBI:228211', 'BCP18229', 'AKOS015999214', 'CS-3640', 'GS-6078', 'HY-16714', '(S)-2-Amino-3-p-azidophenylpropionic acid', 'p-Azidophenylalanine;p-Azido-L-phenylalanine', 'E79109', '(2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid', 'J-019057', '4-Azido-D-phenylalanine', 'MFCD00270365', 'DB-026957', '34670-43-4', '4-Azido-L-phenylalanine (hydrochloride)', '4-Azido-L-phenylalanine hydrochloride', '(2S)-2-amino-3-(4-azidophenyl)propanoic acid;hydrochloride', '4-Azido-L-phenylalanine HCl', '(S)-2-amino-3-(4-azidophenyl)propanoic acid hydrochloride', 'p-Azidophenylalanine hydrochloride', 'HY-16714A', 'MFCD28385872', 'CS-3641', 'MS-23437', 'F85104', '(2S)-2-AMINO-3-(4-AZIDOPHENYL)PROPANOIC ACID HYDROCHLORIDE', '4-AZido-L-phenylalanine hydrochloride (H-L-Phe(4-N3)-OH.HCl)', 'p-Azido-L-phenylalanine hydrochloridep-Azidophenylalanine hydrochloride', 'p-Azidophenylalanine hydrochloride;p-Azido-L-phenylalanine hydrochloride', 'p-Azidophenylalanine hydrochloride; p-Azido-L-phenylalanine hydrochloride', '4-Azido-L-phenylalanine', '4-Azido-L-phenylalanine (hydrochloride)', '34670-43-4']	206.080376	1.1474799999999998	positive	mcebio	pluskal_mce_1D1_K1_id
ODIUNTQOXRXOIV-UHFFFAOYSA-N	ODIUNTQOXRXOIV	O=C(NCCN1CCOCC1)Nc1nc2c(cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2)s1	O=C(NCCN1CCOCC1)Nc1nc2c(cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2)s1	SAR125844	"['SAR125844', '1116743-46-4', 'SAR-125844', 'XH93U6NIJE', '1-(6-((6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)thio)benzo[d]thiazol-2-yl)-3-(2-morpholinoethyl)urea', ""Urea, N-[6-[[6-(4-fluorophenyl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]thio]-2-benzothiazolyl]-N'-[2-(4-morpholinyl)ethyl]-"", 'CHEMBL4461070', 'SAR125884', '1-(6-((6-(4-Fluorophenyl)(1,2,4)triazolo(4,3-b)pyridazin-3-yl)sulfanyl)-1,3-benzothiazol-2-yl)-3-(2-(morpholin-4-yl)ethyl)urea', ""Urea, N-(6-((6-(4-fluorophenyl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)thio)-2-benzothiazolyl)-N'-(2-(4-morpholinyl)ethyl)-"", 'UNII-XH93U6NIJE', '1-(6-{[6-(4-Fluorophenyl)[1,2,4]triazolo[4,3-B]pyridazin-3-Yl]sulfanyl}-1,3-Benzothiazol-2-Yl)-3-[2-(Morpholin-4-Yl)ethyl]urea', 'SCHEMBL2801192', 'ODIUNTQOXRXOIV-UHFFFAOYSA-N', 'DTXSID901031348', 'BCP28183', 'EX-A2198', 'BDBM50532757', 'NSC771652', 's7564', 'AKOS032954063', 'DB15382', 'NSC-771652', 'SAR 125844', 'SB16715', 'AC-35976', 'BS-14459', 'HY-16446', 'CS-0006341', 'N17079', 'SAR 125844; SAR-125844', '1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulphanyl}-1,3-benzothiazol-2-yl)-3-(2-morpholin-4-ylethyl)urea', '1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulphanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea', '1-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea', 'J3.534.595G', '2-(4-Fluorophenyl)-7-[[2-[[[(2-morpholinoethyl)amino]carbonyl]amino]benzothiazole-6-yl]thio]-5,6-diazapyrrolo[1,2-b]pyridazine', 'SAR125844', 'SAR125844', '1116743-46-4']"	550.136942	2.525720000000001	both	mcebio	pluskal_mce_1D1_K1_id
MQBZVUNNWUIPMK-UHFFFAOYSA-N	MQBZVUNNWUIPMK	O=C(Nc1c(O)cc([N+](=O)[O-])cc1)Nc1ccccc1Br	O=C(Nc1c(O)cc([N+](=O)[O-])cc1)Nc1ccccc1Br	182498-32-4	"['182498-32-4', 'sb 225002', 'SB225002', '1-(2-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea', 'SB-225002', ""N-(2-Bromophenyl)-N'-(2-hydroxy-4-nitrophenyl)urea"", 'CHEMBL239767', 'MFCD00954637', ""N-(2-hydroxy-4-nitrophenyl)-N'-(2-bromophenyl)urea"", ""Urea, N-(2-bromophenyl)-N'-(2-hydroxy-4-nitrophenyl)-"", '1-(2-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea.', 'SSX8FD4H24', 'GTPL833', 'SCHEMBL1110610', 'CHEBI:93074', 'DTXSID20397383', 'MQBZVUNNWUIPMK-UHFFFAOYSA-N', 'HMS3269P11', 'HMS3413D14', 'HMS3648O06', 'HMS3677D14', 'HMS3742G17', 'BCP11852', 'EX-A2754', 'AC1209', 'BDBM50203012', 'HSCI1_000088', 's7651', 'AKOS001571729', 'CCG-268049', 'CS-3538', 'ES-0015', 'NCGC00167841-01', 'AC-32729', 'HY-16711', 'SY231254', 'B6055', 'A921036', 'L000539', 'SR-01000946394', '3-(2-bromophenyl)-1-(2-hydroxy-4-nitrophenyl)urea', 'J-011676', 'SR-01000946394-1', 'BRD-K61323504-001-01-6', 'BRD-K61323504-001-03-2', 'Q27088712', '1-(2-BROMOPHENYL)-3-(4-NITRO-2-OXIDANYL-PHENYL)UREA', 'EC-000.2439', 'A14209', '182498-32-4', 'SB225002', '182498-32-4']"	350.985468	2.10266	negative	mcebio	pluskal_mce_1D1_K1_id
BHUXVRVMMYAXKN-UHFFFAOYSA-N	BHUXVRVMMYAXKN	COc1cc(-c2c(C)ncc(-c3ccc(N4CCNCC4)cc3)c2)cc(OC)c1OC	COc1cc(-c2c(C)ncc(-c3ccc(N4CCNCC4)cc3)c2)cc(OC)c1OC	LDN-214117	['LDN-214117', '1627503-67-6', '1-(4-(6-Methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl)phenyl)piperazine', 'LDN 214117', 'LDN214117', 'CHEMBL3341789', '1-[4-[6-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine', 'Piperazine, 1-[4-[6-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]-', '1-{4-[6-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine', 'compound 10 [PMID: 25101911]', 'GTPL8481', 'SCHEMBL17110788', 'BCP12392', 'CQC50367', 'EX-A2307', 'BDBM50056676', 's7627', 'AKOS026750275', 'CCG-268881', 'CS-3539', 'SB19490', 'NCGC00390660-01', 'NCGC00390660-02', 'NCGC00390660-08', 'AC-31411', 'AS-73139', 'HY-16712', 'LDN-214117, >=98% (HPLC)', 'Q27079745', '1-[4-[6-Methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine', 'A16096', 'LDN-214117', 'LDN-214117', '1627503-67-6']	419.220892	1.5768299999999995	positive	mcebio	pluskal_mce_1D1_K1_id
YYBOLPLTQDKXPM-UHFFFAOYSA-N	YYBOLPLTQDKXPM	CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O	CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O	Verinurad	['Verinurad', '1352792-74-5', 'RDEA3170', 'Verinurad [INN]', 'RDEA-3170', '2-((3-(4-cyanonaphthalen-1-yl)pyridin-4-yl)thio)-2-methylpropanoic acid', '12WJ62D047', '2-[3-(4-cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl-2-methylpropanoic acid', 'Propanoic acid, 2-((3-(4-cyano-1-naphthalenyl)-4-pyridinyl)thio)-2-methyl-', 'Verinurad [USAN:INN]', 'UNII-12WJ62D047', 'Verinurad (USAN/INN)', 'VERINURAD [USAN]', 'Verinurad (RDEA3170)', 'VERINURAD [WHO-DD]', 'GTPL9327', 'CHEMBL3707347', 'SCHEMBL12070797', 'YYBOLPLTQDKXPM-UHFFFAOYSA-N', 'BDBM290431', 'BCP17058', 'CEC79274', 'EX-A1384', 's8736', 'AKOS030526441', 'CCG-268013', 'CS-4681', 'DB11873', 'SB19753', 'AC-35441', 'BS-15247', 'HY-16733', 'CAS No.:1352792-74-5', 'NS00073591', 'US10100016, Verinurad (RDEA3170)', 'RDEA3170;RDEA-3170;RDEA 3170', 'C72401', 'D11129', 'A906128', 'Q27251441', '2-(3-(4-Cyanonaphthalen-1-yl)pyridin-4-ylthio)-2-methylpropanoic acid', 'Verinurad', 'Verinurad', '1352792-74-5']	348.093249	3.757620000000002	both	mcebio	pluskal_mce_1D1_K1_id
GIBQQARAXHVEGD-BSOLPCOYSA-N	GIBQQARAXHVEGD	CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)O	C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O	Rapastinel	['Rapastinel', '117928-94-6', 'GLYX 13', 'TPPT-amide', 'GLYX-13', 'GLYX13', 'Rapastinelum', 'L-Threoninamide, L-threonyl-L-prolyl-L-prolyl-', 'GLYX-13 trifluoroacetate', '6A1X56B95E', '(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide', '(S)-N-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)-1-((S)-1-((2S,3R)-2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide', 'GLYX-13 peptide', 'Rapastinel [USAN:INN]', 'UNII-6A1X56B95E', 'GLYX13;Rapastinel', 'Rapastinel(GLYX-13)', 'Thr-Pro-Pro-Thr-NH2', 'RAPASTINEL [INN]', 'RAPASTINEL [USAN]', 'Rapastinel (GLYX-13)', 'TPPT-amide trifluoroacetate', 'RAPASTINEL [WHO-DD]', 'SCHEMBL1668190', 'CHEMBL3544917', 'EX-A794', 'GIBQQARAXHVEGD-BSOLPCOYSA-N', 'DTXSID501030481', 'MFCD12912477', 'MFCD20527320', 's6907', 'AKOS024457610', 'CS-5507', 'DB11801', 'NCGC00485669-01', 'AC-32874', 'AS-55920', 'HY-16728', 'NS00072942', 'L-THREONYL-L-PROLYL-L-PROLYL-L-THREONINAMIDE', 'Q5513673', '(S)-1-(L-threonyl-L-prolyl)-N-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)pyrrolidine-2-carboxamide', 'L-Threonyl-L-prolyl-L-prolyl-L-threoninamide trifluoroacetate; Thr-Pro-Pro-Thr-NH2 trifluoroacetate', '1435786-04-1', 'Rapastinel (Trifluoroacetate)', 'Rapastinel Trifluoroacetate', '(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid', 'RapastinelTrifluoroacetate', 'HY-16728B', 'Thr-Pro-Pro-Thr-NH2 Trifluoroacetate', 'MS-29761', 'CS-0040824', 'GLYX-13 trifluoroacetate, >=98% (HPLC)', 'GLYX-13 (Trifluoroacetate)', 'Rapastinel', 'Rapastinel (Trifluoroacetate)', '1435786-04-1']	413.227434	-2.972599999999994	positive	mcebio	pluskal_mce_1D1_K1_id
PSIFNNKUMBGKDQ-UHFFFAOYSA-N	PSIFNNKUMBGKDQ	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	losartan	"['losartan', '114798-26-4', 'DUP 89', 'allisartan', 'Angizaar', 'Losartic', 'Hyzaar', 'Cozaar', 'Lozap', 'LOSARTAN POTASSIUM', 'CHEBI:6541', 'DUP-89', 'DTXSID7023227', 'UNII-JMS50MPO89', 'JMS50MPO89', 'Losartan (INN)', 'NSC-758699', 'HGP1405', 'HGP-1405', ""(1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", 'DuP-753', ""(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', ""2-Butyl-4-chloro-1-((2'-(1H-etrazol-5-yl) (1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-methanol"", ""2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole"", 'DTXCID103227', 'HSDB 7043', 'MK-954', 'EC 601-329-8', 'MFCD00865831', 'NSC 758699', ""(1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", ""1H-imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'NCGC00095125-01', 'LOSARTAN [INN]', 'Losartan [INN:BAN]', ""1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'- biphenyl)-4-yl)methyl)-"", ""(1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", ""(1-((2'-(2h-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1h-imidazol-5-yl)methanol"", '2-BUTYL-4-CHLORO-1-(P-(O-1H-TETRAZOL-5-YLPHENYL)BENZYL)IMIDAZOLE-5-METHANOL', '[3H]losartan', 'Losartic (TN)', ""(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', ""1H-IMIDAZOLE-5-METHANOL, 2-BUTYL-4-CHLORO-1-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-"", ""2-BUTYL-4-CHLORO-1-[[2'-(1H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-1H-IMIDAZOLE-5-METHANOL"", '[3H]-losartan', 'CAS-114798-26-4', 'SR-01000763170', 'lorastan', 'losartanum', ""(2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazol-5-yl)methanol"", ""(2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazol-5-yl)methanol"", ""2-Butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-methanol"", ""2-n-butyl-4-chloro-5-hydroxymethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole"", ""Losartan; 2-Butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol; 2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol; 2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-1H-imidazole-5-methanol; DUP 89; Lortaan"", 'Dup89', 'Spectrum_001713', 'LOSARTAN [MI]', 'SCHEMBL60', 'LOSARTAN [VANDF]', 'Spectrum2_001677', 'Spectrum3_000998', 'Spectrum4_001126', 'Spectrum5_001466', 'Epitope ID:140137', 'LOSARTAN [WHO-DD]', 'Oprea1_644635', 'US9624243, Losartin', 'BSPBio_002695', 'GTPL590', 'KBioGR_001611', 'KBioSS_002193', 'BIDD:GT0286', 'SPECTRUM1504268', 'SPBio_001893', 'GTPL3941', 'BDBM82258', 'KBio2_002193', 'KBio2_004761', 'KBio2_007329', 'KBio3_001915', 'C09CA01', 'PSIFNNKUMBGKDQ-UHFFFAOYSA-N', 'BCPP000183', 'BDBM318822', 'EX 89', 'HMS1922J13', 'HMS2093E22', 'HMS3715L11', 'Pharmakon1600-01504268', 'BCP27731', 'NSC_3961', 'Tox21_111435', 'CCG-39095', 'NSC758699', 's5067', '2-butyl-4-chloro-1-[p-(o-1H-tetrazol-5ylphenyl)benzyl]imidazole-5-methanol', 'AKOS015917390', 'AKOS015994740', 'Tox21_111435_1', 'AB07507', 'BCP9000861', 'DB00678', 'KS-5004', ""2-n-butyl-4-chloro-5-hydroxymethyl-1-[[2'-(1H-tetrazol-5-yl)-biphenyl-4-yl]methyl]imidazole"", 'NCGC00095125-02', 'NCGC00095125-03', 'NCGC00095125-05', 'NCGC00095125-08', 'NCGC00095125-15', ""2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl-1H-imidazole-5-methanol"", 'BL164640', 'HY-17512', 'SBI-0206766.P001', 'CAS_114798-26-4', 'FT-0631074', 'L0378', 'NS00008822', 'C07072', 'D08146', 'EN300-311953', 'AB01563296_01', 'A803239', 'L000351', 'Q410074', 'Q-201321', 'SR-01000763170-3', 'SR-01000763170-4', 'BRD-K76205745-001-02-5', 'BRD-K76205745-001-04-1', 'F2173-0506', 'Z2417557127', ""2-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)-biphenyl-4-yl)methyl]imidazole"", ""2-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole"", ""(2-butyl-4-chloro-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanol', ""{2-Butyl-5-chloro-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazol-4-yl}-methanol"", ""1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- (9CI)"", ""2-butyl-4-chloro-1-[[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-methanol"", ""2-butyl-4-chloro-1-[2'-(2H-tetrazol-5-yl)-1,1'-biphenyl-4-ylmethyl]-1H- imidazole-5-methanol"", ""2-butyl-4-chloro-5-(hydroxymethyl)-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]imidazole"", 'Lortaan', '[2-butyl-5-chloro-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', 'STL419984', ""(2-butyl-4-chloro-1-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '124750-99-8', 'Losartan (potassium)', 'losartan potassium salt', ""2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol potassium salt"", 'SMR000550484', 'Epoetin', 'Losartan Potasssium', 'C22H22ClKN6O', 'MLS001165733', 'MLS001304723', 'HMS2234C14', 'HMS3373P19', 'HB2977', 'HY-17512A', 'AKOS015994707', 'AKOS025147310', 'KS-1081', 'AS-13609', 'DuP-753 (potassium)', 'losartan', 'Losartan (potassium)', '124750-99-8']"	422.162187	3.342630000000001	both	mcebio	pluskal_mce_1D1_K1_id
DXEATJQGQHDURZ-MOSHPQCFSA-N	DXEATJQGQHDURZ	CC(C)(C)c1cc(C(=O)C(C#N)=NNc2cc(Cl)ccc2)no1	CC(C)(C)c1cc(C(=O)/C(C#N)=N\Nc2cc(Cl)ccc2)no1	ESI-09	['ESI-09', 'ESI09', 'ESI 09', '263707-16-0', 'GTPL7917', '(E)-2-(5-(tert-butyl)isoxazol-3-yl)-N-(3-chlorophenyl)-2-oxoacetohydrazonoyl cyanide', 'DXEATJQGQHDURZ-DEDYPNTBSA-N', 'BCP10854', '(1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide', 'SW219697-1', 'Q27077225', '3-(5-tert-butylisoxazol-3-yl)-2-[(3-chlorophenyl)-hydrazono]-3-oxo-propionitrile', '?-[(2-(3-Chlorophenyl)hydrazinylidene]-5-(1,1-dimethylethyl)-?-oxo-3-isoxazolepropanenitrile', 'ESI-09', 'ESI-09', '263707-16-0']	330.088353	3.309850000000001	negative	mcebio	pluskal_mce_1D1_K1_id
VGUSQKZDZHAAEE-UHFFFAOYSA-N	VGUSQKZDZHAAEE	Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1	Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1	Acumapimod	['Acumapimod', '836683-15-9', 'Acumapimod (BCT-197)', 'Acumapimod [INN]', 'BCT-197', '3-(5-amino-4-(3-cyanobenzoyl)-1H-pyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide', '2F16KW647L', '3-(5-Amino-4-(3-cyanobenzoyl)pyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide', 'Benzamide, 3-(5-amino-4-(3-cyanobenzoyl)-1H-pyrazol-1-yl)-N-cyclopropyl-4-methyl-', '3-[5-amino-4-(3-cyanobenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide', 'UNII-2F16KW647L', 'ACUMAPIMOD [WHO-DD]', 'BCT197', 'GTPL9203', 'SCHEMBL1382253', 'BCT 197', 'VGUSQKZDZHAAEE-UHFFFAOYSA-N', 'BCP29101', 'EX-A1450', 'compound A [WO2013139809]', 'MFCD28902244', 'AKOS032945000', 'CS-6195', 'DB15448', 'SB18669', 'AC-36221', 'HY-16715', 'MS-26353', 'D84042', 'A915163', 'Q27074309', '3-[5-amino-4-(3-cyano-benzoyl)-pyrazol-1-yl]-N-cyclopropyl-4-methyl-benzamide', '3-[5-Amino-4-(3-cyanobenzoyl)-pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide', 'Acumapimod', 'Acumapimod', '836683-15-9']	385.153875	1.91363	both	mcebio	pluskal_mce_1D1_K2_id
DBWPFHJYSTVBCZ-BYPYZUCNSA-N	DBWPFHJYSTVBCZ	NC(Cn1cc(F)c(=O)[nH]c1=O)C(=O)O	N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O	(S)-(-)-5-fluorowillardiine	['(S)-(-)-5-fluorowillardiine', '140187-23-1', '5-Fluorowillardiine', 'FLUORO-WILLARDIINE', '(S)-F-Willardiine', '2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID', '(S)-5-FLUOROWILLARDIINE', '(S)-2-amino-3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid', '(2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid', '7CTR2LWV5M', '(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid', '(S)-(-)-5-fluorowillardine', 'CHEMBL123132', 'CHEBI:42549', '3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine', '(S)-alpha-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimmidinepropanoic acid', '3-(5-fluorouracil-1-yl)-L-alanine', 'fluorowillardiine', 'FWD', 'C7H8FN3O4', '(5S)-Fluorowillardiine', '(S)-(-)-5-Fluorowillardiine hydrochloride', '1mqi', 'Tocris-0306', 'UNII-7CTR2LWV5M', '5-Fluorowillardiine, (S)-', 'S-(-)-5-Fluorowillardiine', 'GTPL4070', 'SCHEMBL5000789', 'DTXSID1042609', 'SCHEMBL13319911', 'EX-A4515', 'BDBM50060635', 'PDSP1_001836', 'PDSP2_001819', 'AKOS024457406', 'CS-3638', 'DB02966', 'NCGC00024528-01', 'HY-16713', 'TS-07922', 'NS00069034', 'F95289', 'A921720', 'SR-01000597628', 'J-007366', 'Q4639591', 'SR-01000597628-1', '(S)-(-)-?-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)pyridinepropanoic acid', '(S)-2-Amino-3-(5-fluoro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-propionic acid', '(S)-2-amino-3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoicacid', '1(2H)-Pyrimidinepropanoic acid, alpha-amino-5-fluoro-3,4-dihydro-2,4-dioxo-, (alphaS)-', '1(2H)-Pyrimmidinepropanoic acid, alpha-amino-5-fluoro-3,4-dihydro-2,4-dioxo-, (S)-', 'F-205', '(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.', '1321546-70-6', '(S)-(-)-5-Fluorowillardiine (hydrochloride)', '(5S)-Fluorowillardiine hydrochloride', '(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;hydrochloride', '(2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid hydrochloride', 'HY-16713A', '(S)-5-Fluorowillardiine hydrochloride', 'CS-3639', 'MS-23571', 'F85103', 'A920594', '(5S)-Fluorowillardiine hydrochloride;(S)-5-Fluorowillardiine hydrochloride', '(5S)-Fluorowillardiine hydrochloride; (S)-5-Fluorowillardiine hydrochloride', '(S)-(-)-5-fluorowillardiine', '(S)-(-)-5-Fluorowillardiine (hydrochloride)', '1321546-70-6']	217.049884	-0.1126200000000001	positive	mcebio	pluskal_mce_1D1_K2_id
CAVRKWRKTNINFF-UHFFFAOYSA-N	CAVRKWRKTNINFF	O=C(c1ccccc1Cl)c1c(-c2c(-c3ccncc3)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nccc1	O=C(c1ccccc1Cl)c1c(-c2c(-c3ccncc3)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nccc1	Tradipitant	['Tradipitant', '622370-35-8', 'LY686017', 'VLY-686', 'LY-686017', 'Tradipitant(VLY-686)', 'NY0COC51FI', '(2-(1-(3,5-bis(trifluoromethyl)benzyl)-5-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl)pyridin-3-yl)(2-chlorophenyl)methanone', '[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone', 'Methanone, (2-(1-((3,5-bis(trifluoromethyl)phenyl)methyl)-5-(4-pyridinyl)-1H-1,2,3-triazol-4-yl)-3-pyridinyl)(2-chlorophenyl)-', 'UNII-NY0COC51FI', 'Tradipitant [USAN:INN]', 'Tradipitant [USAN]', 'TRADIPITANT [INN]', 'Tradipitant (USAN/INN)', 'TRADIPITANT [WHO-DD]', 'GTPL9278', 'SCHEMBL2898629', 'VLY686', 'CHEMBL3544984', 'VLY 686', 'DTXSID801045805', 'BCP30446', 'MFCD28127604', 'AKOS027422691', 'CS-8056', 'DB12580', 'SB18893', 'AC-36943', 'AS-35293', 'HY-16732', 'LY 686017', 'FT-0703806', 'NS00072529', 'D11728', 'A915947', 'Q1798493', 'LY686017; LY 686017; LY686017; VLY 686; VLY686; VLY686', '(2-(1-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-5-PYRIDIN-4-YL-1H-1,2,3-TRIAZOL-4-YL)PYRIDIN-3-YL)(2-CHLOROPHENYL)METHANONE', '{2-[1-(3,5-bis-trifluoromethyl-benzyl)-5-pyridin-4-yl-1H-[1,2,3]triazol-4-yl]-pyridin-3-yl}-(2-chloro-phenyl)-methanone', '{2-[1-(3,5-bistrifluoromethylbenzyl)-5-pyridin-4-yl-1H-[1,2,3]triazol-4-yl ]-pyridin-3-yl}-(2-chlorophenyl)-methanone', '{2-[1-(3,5-bistrifluoromethylbenzyl)-5-pyridin-4-yl-1H-[1,2,3]triazol-4-yl]-pyridin-3-yl}-(2-chlorophenyl)-methanone', 'DA-31788', 'A16918', 'VLY-686; LY686017', 'Tradipitant', 'Tradipitant', '622370-35-8']	587.094757	6.338810000000006	both	mcebio	pluskal_mce_1D1_K2_id
JVCPIJKPAKAIIP-UHFFFAOYSA-N	JVCPIJKPAKAIIP	CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1	CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1	Amiselimod	['Amiselimod', '942399-20-4', 'Amiselimod [INN]', 'Amiselimod free base', 'Amiselimod(MT-1303) free base', '942399-20-4 (free base)', '358M5150LY', '2-amino-2-(4-(heptyloxy)-3-(trifluoromethyl)phenethyl)propane-1,3-diol', '2-Amino-2-(2-(4-heptyloxy-3-trifluoromethylphenyl)ethyl)propane-1,3-diol', '2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol', '2-Amino-2-{2-[4-(heptyloxy)-3-(trifluoromethyl)phenyl]ethyl}propane-1,3-diol', 'UNII-358M5150LY', 'Amiselimod,MT1303', 'Amiselimod (USAN/INN)', 'AMISELIMOD [USAN]', 'AMISELIMOD [WHO-DD]', 'MT-1303 FREE BASE', 'GTPL9319', 'SCHEMBL2463680', 'CHEMBL3707375', 'JVCPIJKPAKAIIP-UHFFFAOYSA-N', 'DTXSID301141402', 'BCP24738', 'EX-A1427', 'MT1303', 'AKOS032971355', 'Example 1 [US20090137530]', 'D10905', 'MT-1303; MT1303; MT 1303', 'Q27256444', '1,3-PROPANEDIOL, 2-AMINO-2-(2-(4-(HEPTYLOXY)-3-(TRIFLUOROMETHYL)PHENYL)ETHYL)-', '2-Amino-2-[2-[4-(heptyloxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-propanediol', '942398-84-7', 'Amiselimod (hydrochloride)', 'Amiselimod hydrochloride', 'Amiselimod HCl', 'MT-1303', 'AY898D6RU1', '2-Amino-2-(2-(4-heptyloxy-3-trifluoromethylphenyl)ethyl)propane-1,3-diol hydrochloride', '2-amino-2-(4-(heptyloxy)-3-(trifluoromethyl)phenethyl)propane-1,3-diol hydrochloride', '2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride', '1,3-Propanediol, 2-amino-2-(2-(4-(heptyloxy)-3-(trifluoromethyl)phenyl)ethyl)-, hydrochloride (1:1)', 'Amiselimod hydrochloride (USAN)', 'AMISELIMOD HYDROCHLORIDE [USAN]', 'UNII-AY898D6RU1', '2-amino-2-[2-(4-heptyloxy-3-trifluoromethylphenyl)ethyl]propane-1,3-diol Hydrochloride', 'SCHEMBL2463915', 'CHEMBL3707374', 'Amiselimod HCl, MT-1303 HCl', 'BCP18775', 'EX-A1426', 'Amiselimod(MT-1303) hydrochloride', 'HY-16734A', 'AKOS032944975', 'CS-5972', 'AMISELIMOD HYDROCHLORIDE [WHO-DD]', 'AC-35392', 'BS-17941', 'MT-1303 hydrochlorideMT-1303 hydrochloride', 'D10904', 'E73478', 'A901183', 'Q27274184', '2-amino-2-{2-[4-(heptyloxy)-3-(trifluoromethyl)phenyl]ethyl}propane-1,3-diol hydrochloride;Amiselimod hydrochloride', 'MT-1303 hydrochloride', 'Amiselimod', 'Amiselimod (hydrochloride)', '942398-84-7']	377.217778	3.0974700000000013	positive	mcebio	pluskal_mce_1D1_K2_id
VHNYOQKVZQVBLC-RTCGXNAVSA-N	VHNYOQKVZQVBLC	COc1c(-n2cnc(C)c2)ccc(C=C2CCC3COCC(c4cc(F)c(F)c(F)c4)N3C2=O)c1	COc1c(-n2cnc(C)c2)ccc(/C=C2\CC[C@H]3COC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)c1	gamma-Secretase Modulators	['gamma-Secretase Modulators', '937812-80-1', '(E)-(4R,9aS)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one', '(4R,7E,9aS)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one', 'VHNYOQKVZQVBLC-RTCGXNAVSA-N', 'y-Secretase Modulators', 'SCHEMBL2589995', 'DTXSID90647302', 'AKOS030527021', 'CS-0346', 'NCGC00485942-01', 'HY-50900', 'MS-28990', 'F83728', '(4R,7E,9aS)-7-{[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6(1H)-one', 'Amyloid-β production inhibitor; γ-Secretase Modulators', 'gamma-Secretase Modulators', 'gamma-Secretase Modulators', '937812-80-1']	483.176976	3.935970000000003	positive	mcebio	pluskal_mce_1D1_K2_id
BDUHCSBCVGXTJM-UHFFFAOYSA-N	BDUHCSBCVGXTJM	COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1	COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1	Nutlin-3	['Nutlin-3', '548472-68-0', '890090-75-2', 'nutlin 3', '(Rac)-Nutlin-3', '4-(4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one', '(+/-)-Nutlin3', '4-[[4,5-Bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-2-piperazinone', '4-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one', 'CHEMBL211045', 'MFCD07784509', 'C30H30Cl2N4O4', 'Nutlin', '(+)-Nutlin-3', '(?)-Nutlin-3', 'MFCD14636430', 'Nutlin 3(Random Configuration)', 'Nutlin3', 'NSC-732664', 'Rac-Nutlin-3', 'Nutln 3A', '4-({4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one', 'the p53/MDM2 Agonist', 'SCHEMBL2458627', 'BDBM31197', 'CHEBI:93777', 'EX-A851', 'HMS3651G03', 'HMS3653F08', 'HMS3653J08', 'HMS3750A11', '(+/-)-4-[4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydro-imidazole-1-carbonyl]-piperazin-2-one', 'AMY39899', 'BCP02265', 'BCP05161', 'BCP29278', 'HY-10029A', 'MFCD11977784', 'NSC732664', 's1061', 'AKOS005146527', 'CCG-264800', 'SB19406', 'SB19407', 'NCGC00165848-01', 'NCGC00165848-02', '4-{[4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5- dihydro-1H-imidazol-1-yl]carbonyl}-2-piperazinone', 'AC-35939', 'AS-10121', 'SY283510', 'SY289992', 'CS-0007767', 'FT-0700329', 'FT-0713388', 'FT-0771774', 'FT-0773561', 'SW220144-1', 'H10266', 'A861337', 'J-514247', 'J-523776', 'BRD-A12230535-001-01-8', 'Q27165473', 'Z2159890360', '(+-)-4-[4,5-dihydro-imidazole-1-carbonyl]piperazin-2-one', '(-)-4-(4,5-bis-(4-Chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazole-1-carbonyl)piperazine-2-one', '(??)-4-[4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydro-imidazole-1-carbonyl]-piperazin-2-one', '4-{[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}-2-piperazinone', 'RG7112;R7112;rel-4-((4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one', '4-[(4R,5S)-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one', 'ACT06823', 'DA-41729', 'DB-003450', 'DB-015048', 'J3.600.964K', '2-Piperazinone, 4-[[4,5-bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1 H -imidazol-1-yl]carbonyl]-', 'Nutlin-3', 'Nutlin-3', '548472-68-0']	580.164411	4.796850000000005	positive	mcebio	pluskal_mce_1D1_K2_id
SIGSPDASOTUPFS-XUDSTZEESA-N	SIGSPDASOTUPFS	C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC	C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	GESTODENE	['GESTODENE', '60282-87-3', 'Gestoden', 'Gestodenum [INN-Latin]', 'Gestodeno [INN-Spanish]', 'SH B 331', 'SH-B-331', 'DTXSID6046478', '1664P6E6MI', '13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregna-4,15-dien-20-yn-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one', 'Gestinol', '18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17a)-', 'DTXCID4026478', 'Gestodenum', 'Gestodeno', '(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'Gestodene [USAN:INN:BAN]', 'CAS-60282-87-3', 'CCRIS 9189', 'HSDB 3594', 'EINECS 262-145-8', 'BRN 4237181', 'SHB 331;WL 70', 'UNII-1664P6E6MI', 'Gestodene- Bio-X', 'NCGC00164611-01', 'Gestodene; 13-Ethyl-17-hydroxy-18,19-dinor-17a-pregna-4,15-dien-20-yn-3-one; Gestinol; SHB 331; WL 70; 18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-', 'GESTODENE [INN]', 'GESTODENE [MI]', 'Gestodene (USAN/INN)', 'GESTODENE [HSDB]', 'GESTODENE [USAN]', '17-alpha-Ethinyl-13-ethyl-17-beta-hydroxy-4,15-gonadien-3-one', 'GESTODENE [MART.]', 'GESTODENE [WHO-DD]', '18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17-alpha)-', 'SCHEMBL37271', 'GESTODENE [EP IMPURITY]', 'Gestodene for system suitability', 'CHEMBL1213583', 'GESTODENE [EP MONOGRAPH]', 'Gestodene, >=98% (HPLC)', 'GTPL11246', 'SHB 331', 'SHB-331', 'SHT-546', 'CHEBI:135323', 'SIGSPDASOTUPFS-XUDSTZEESA-N', 'WL 70', 'BCP22665', 'HY-B0110', 'Tox21_112232', 'AC-474', 'BDBM50247973', 'MFCD00867858', 's1376', 'SH-546', 'AKOS024462671', 'Femodene (ethinylestradiol, gestodene)', 'Tox21_112232_1', 'CCG-267584', 'CS-1862', 'DB06730', 'Millinette (ethinylestradiol, gestodene)', 'Pregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-18,19-dinor-, (17alpha)-', 'NCGC00263565-01', 'AC-20038', 'AS-13029', 'BG164505', 'G0404', 'D04316', 'AB01274782-01', 'AB01274782_02', 'A832668', 'Q408289', 'Q-101426', 'BRD-K97197005-001-03-2', 'Gestodene, European Pharmacopoeia (EP) Reference Standard', '17alpha -Ethynyl-17beta-hydroxy-18-methyl-4,15-estradien-3-one', '17alpha-ethynyl-17beta-hydroxy-18-methyl-4,15-estradien-3-one', '17alpha-ethynyl-17beta-hydroxy-18-methyl-estra-4,15-dien-3-one', '13beta-Ethyl-17beta-hydroxy-18,19-dinorpregna-4,15-dien-20-yn-3-one', 'PREGNA-4,15-DIEN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-18,19-DINOR-, (17.ALPHA.)-', '(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,12-dien-5-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one;Gestodene', 'SHB 331; WL 70', 'GESTODENE', 'Gestodene', '60282-87-3']	310.19328	3.6586000000000025	positive	mcebio	pluskal_mce_1D1_K2_id
KGFYHTZWPPHNLQ-AWEZNQCLSA-N	KGFYHTZWPPHNLQ	O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1	O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1	Rivaroxaban	['Rivaroxaban', '366789-02-8', 'Xarelto', 'BAY 59-7939', '(S)-5-Chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2-carboxamide', 'BAY59-7939', 'UNII-9NDF7JZ4M3', '9NDF7JZ4M3', 'CHEBI:68579', 'HSDB 8149', '5-Chloro-N-({(5s)-2-Oxo-3-[4-(3-Oxomorpholin-4-Yl)phenyl]-1,3-Oxazolidin-5-Yl}methyl)thiophene-2-Carboxamide', 'BAY-59-7939', 'JNJ39039039', 'JNJ-39039039', '5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide', 'DTXSID3057723', 'RIVAROXABAN (MART.)', 'RIVAROXABAN [MART.]', 'RIVAROXABAN (USP-RS)', 'RIVAROXABAN [USP-RS]', 'RIVAROXABAN (EP MONOGRAPH)', 'RIVAROXABAN [EP MONOGRAPH]', 'Rivaroxaban (Xarelto)', '2-Thiophenecarboxamide, 5-chloro-N-(((5S)-2-oxo-3-(4-(3-oxo-4-morpholinyl)phenyl)-5-oxazolidinyl)methyl)-', '5-Chloro-N-(((5S)-2-oxo-3-(4-(3-oxomorpholin-4-yl)phenyl)-1,3-oxazolidin-5-yl)methyl)thiophene-2-carboxamide', '5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide', 'Xarelto (TN)', 'Rivaroxaban [INN]', 'DTXCID4031512', 'rivaroxabanum', 'RIV', 'Rivaroxaban [USAN:INN:BAN:JAN]', 'Rivaroxaban- Bio-X', 'RIVAROXABAN [MI]', 'RIVAROXABAN [JAN]', 'RIVAROXABAN [USAN]', 'RIVAROXABAN [VANDF]', 'SCHEMBL3914', 'RIVAROXABAN [WHO-DD]', 'MLS006010027', 'Rivaroxaban (JAN/USAN/INN)', 'RIVAROXABAN [EMA EPAR]', 'BDBM7840', 'CHEMBL198362', 'GTPL6388', 'AMY1799', 'B01AF01', 'EX-A206', 'RIVAROXABAN [ORANGE BOOK]', '2w26', 'KGFYHTZWPPHNLQ-AWEZNQCLSA-N', 'Rivaroxaban,Xarelto,BAY 59-7939', 'MFCD11974010', 'AKOS005145918', 'CCG-212899', 'CS-0555', 'DB06228', 'NCGC00262945-10', 'NCGC00379033-04', 'BR164355', 'HY-50903', 'SMR002529611', 'D07086', 'AB01563270_01', 'EN300-6733490', 'US8822458, 44', 'US8822458, 97', 'Q420262', 'SR-01000944189', 'Q-102503', 'SR-01000944189-1', 'BRD-K37130656-001-01-2', 'Z1741977097', '(S)-5-Chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)-oxazolidin-5-yl)methyl)thiophene-2-carboxamide', '1429742-50-6', '5-Chlor-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophenecarboxamide', '5-chloro-n-({(5s)-2-oxo-3-[4-(3-oxo-4-morpholinyl) phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophenecarboxamide', '5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}-methyl)-2-thiophenecarboxamide', '5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophencarboxamide', '5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophene-carboxamide', '5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophenecarboxamide', '5-chloro-N-({(5s)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl} methyl)thiophene-2-carboxamide', '5-CHLORO-N-[[(5S)-2-OXO-3-[4-(3-OXO-4-MORPHOLINYL)PHENYL]-5-OXAZOLIDINYL]METHYL]-2-THIOPHENECARBOXAMIDE', '5-CHLORO-N-[[(S)-3-(4-(3-OXOMORPHOLIN-4-YL)PHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]METHYL]-THIOPHENE-2-CARBOXAMIDE', '5-Chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]oxazolidin-5-yl]methyl}thiophene-2-carboxamide', 'C19H18ClN3O5S', 'Rivaroxaban Enantiomer (R-Isomer)', 'A14979', '(S)-5-Chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)-oxazolidin-5-yl)methyl )thiophene-2-carboxamide', 'R-Rivaroxaban; ent-Rivaroxaban; [({(5R)-2-Oxo-3-[p-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)amino](5-chloro-2-thienyl)formaldehyde; 5-Chloro-N-[[(5R)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide', 'Rivaroxaban; (S)-5-chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2-carboxamide', 'Rivaroxaban', 'Rivaroxaban', '366789-02-8']	435.065569	1.7039700000000002	both	mcebio	pluskal_mce_1D1_K2_id
SLRYMOUSQMDJPH-UHFFFAOYSA-N	SLRYMOUSQMDJPH	CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c4ccnc(N)c4ccc3)cc2)no1	CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c4ccnc(N)c4ccc3)cc2)no1	RIPK1-IN-4	['RIPK1-IN-4', '1481641-08-0', '1-[4-(1-Aminoisoquinolin-5-Yl)phenyl]-3-(5-Tert-Butyl-1,2-Oxazol-3-Yl)urea', 'CHEMBL3109202', '1-(4-(1-Aminoisoquinolin-5-yl)phenyl)-3-(5-(tert-butyl)isoxazol-3-yl)urea', 'Q1A', 'PK1-IN-4', 'SCHEMBL25798917', 'EX-A4082', 'BDBM50446278', 'AKOS040736665', 'HY-18901', 'MS-26834', 'CS-0014575', 'Q27464666', 'RIPK1-IN-4', 'RIPK1-IN-4', '1481641-08-0']	401.185175	3.408520000000001	both	mcebio	pluskal_mce_1D1_K2_id
KPBNHDGDUADAGP-VAWYXSNFSA-N	KPBNHDGDUADAGP	O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1	O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1	Daporinad	['Daporinad', '658084-64-1', 'FK866', 'FK-866', 'APO-866', 'APO866', '201034-75-5', 'FK 866', '(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide', 'Daporinad [INN]', 'APO 866', '(E)-N-(4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL)-3-(PYRIDIN-3-YL)ACRYLAMIDE', '(E)-Daporinad', 'FK866 hydrochloride hydrate', 'V71TF6V9M7', 'N-(4-(1-benzoylpiperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide', 'K 22.175', '1198425-96-5', '(2E)-N-(4-(1-Benzoylpiperidin-4-yl)butyl)-3-(pyridin-3-yl)prop-2-enamide', '(2E)-N-[4-(1-Benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide', '(E)-N-[4-(1-Benzoyl-piperidin-4-yl)-butyl]-3-pyridin-3-yl-acrylamide', '2gvj', '(2e)-N-{4-[1-(Benzenecarbonyl)piperidin-4-Yl]butyl}-3-(Pyridin-3-Yl)prop-2-Enamide', 'UNII-V71TF6V9M7', '(2E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)prop-2-enamide', 'C24H29N3O2', 'DGB', '4o1b', '4o1d', 'Daporinad (APO866)', 'DAPORINAD [WHO-DD]', 'CHEMBL566757', 'Daporinad(FK866,APO866)', 'GTPL7745', 'BDBM81395', 'CHEBI:94671', 'EX-A430', '2g97', 'CHEBI:187413', 'KPBNHDGDUADAGP-VAWYXSNFSA-N', 'Daporinad (FK866, APO866)', 'DTXSID101026050', 'BCP01909', 'FD5006', 'MFCD10565943', 'n-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2e-propenamide', 'NSC760442', 'NSC777194', 's2799', 'AKOS015994576', 'N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-(PYRIDIN-3-YL)PROP-2-ENAMIDE', 'BCP9000687', 'CCG-208012', 'DB12731', 'ES-0047', 'NSC 751605', 'NSC-760442', 'NSC-777194', 'NCGC00182868-04', 'NS00069346', 'A850039', 'A930135', 'EN300-24106674', 'BRD-K58550667-001-01-2', 'Q27076984', '(E)-N-[4-[1-(benzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide', '2-Propenamide, N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-', '2-PROPENAMIDE, N-(4-(1-BENZOYL-4-PIPERIDINYL)BUTYL)-3-(3-PYRIDINYL)-, (2E)-', 'FK 866;(E)-N-(4-(1-benzoylpiperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide', 'Nicotinamide Phosphoribosyltransferase Inhibitor, FK866 - CAS 658084-64-1', '658084-94-7', 'FK-866 HCl', 'FK866 (APO866)', 'FK866; APO866', 'Daporinad', '(E)-Daporinad', '658084-64-1']	391.225977	3.8242800000000026	both	mcebio	pluskal_mce_1D1_K2_id
DPYTYQFYDLYWHZ-UHFFFAOYSA-N	DPYTYQFYDLYWHZ	CNC(=O)c1cc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)ccc1	CNC(=O)c1cc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)ccc1	1032229-33-6	['1032229-33-6', 'A939572', '4-(2-chlorophenoxy)-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide', '4-(2-chlorophenoxy)-N-(3-(methylcarbamoyl)phenyl)piperidine-1-carboxamide', '4-(2-CHLOROPHENOXY)-N-[3-[(METHYLAMINO)CARBONYL]PHENYL]-1-PIPERIDINECARBOXAMIDE', 'CHEMBL469169', 'A 939572', 'SCHEMBL14554165', 'DTXSID40648006', 'BCP27670', 'EX-A3456', 'BDBM50261716', 's9607', 'AKOS022179820', 'CS-0305', '1-Piperidinecarboxamide,4-(2-chlorophenoxy)-N-[3-[(methylamino)carbonyl]phenyl]-', 'AC-36384', 'AS-73726', 'BA162794', 'HY-50709', 'FT-0741571', 'C71136', 'EN300-6745729', 'A856085', 'A-939572', 'Z1511753827', '4-(2-chlorophenoxy)-N-(3-(methylcarbamoyl)-phenyl)piperidine-1-carboxamide', 'stearoyl-CoA desaturase (SCD) inhibitor;SCD-inhibitor; A-939572; A 939572', '(Z)-4-(2-chlorophenoxy)-N-(3-((Z)-hydroxy(methylimino)methyl)phenyl)piperidine-1-carbimidic acid', 'SCD inhibitor', 'DB-002537', 'DB-014948', '1032229-33-6', 'A939572', '1032229-33-6']	387.134969	2.8771700000000013	both	mcebio	pluskal_mce_1D1_K3_id
IVUGBSGLHRJSSP-UHFFFAOYSA-N	IVUGBSGLHRJSSP	CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1	CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1	BMS-5	['BMS-5', '1338247-35-0', 'LIMKi 3', 'N-(5-(1-(2,6-dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)isobutyramide', 'BMS 5', 'LIMKI-3 (BMS-5)', 'BMS5', 'N-[5-[2-(2,6-dichlorophenyl)-5-(difluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide', 'CHEMBL2141887', 'N-{5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl]-1,3-thiazol-2-yl}-2-methylpropanamide', 'N-[5-[1-(2,6-Dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl]-2-thiazolyl]-2-methylpropanamide', 'C17H14Cl2F2N4OS', 'LIMKi3', 'LIMKi-3', 'LIM Kinase Inhibitor I', 'GTPL9839', 'SCHEMBL15543888', 'EX-A934', 'CHEBI:138670', 'IVUGBSGLHRJSSP-UHFFFAOYSA-N', 'DTXSID201113664', 'HMS3244I07', 'HMS3244I08', 'HMS3244J07', 'HMS3743I19', 'BCP17223', 'BDBM50591090', 'MFCD17019327', 'AKOS024458322', 'CS-5617', 'NCGC00263197-01', 'NCGC00263197-03', 'AC-35331', 'AS-16195', 'HY-18305', 'N-{5-[1-(2,6-Dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl]- 1,3-thiazol-2-yl}-2-methylpropanamide', 'FT-0700442', 'S0185', 'EN300-115361', 'A888014', 'J-523083', 'Z1460124046', 'Propanamide, N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl]-2-thiazolyl]-2-methyl-', 'LH0', 'BMS-5', 'BMS-5', '1338247-35-0']	430.023344	4.8293500000000025	both	mcebio	pluskal_mce_1D1_K3_id
REKSFCCYDQMSIN-UHFFFAOYSA-N	REKSFCCYDQMSIN	CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21	CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21	Longdaysin	['Longdaysin', '1353867-91-0', '9-isopropyl-N-(3-(trifluoromethyl)benzyl)-9H-purin-6-amine', 'CHEMBL4471178', '9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine', 'Longdaysin, >=98% (HPLC)', 'SCHEMBL22789735', 'REKSFCCYDQMSIN-UHFFFAOYSA-N', 'C16H16F3N5', 'BCP32583', 'BDBM50531922', 'MFCD20527323', 's6578', 'AKOS037515668', 'NCGC00487170-01', 'BS-15249', 'HY-18285', 'CS-0007385', 'D81043', 'Longdaysin', 'Longdaysin', '1353867-91-0']	335.13578	3.119650000000001	positive	mcebio	pluskal_mce_1D1_K3_id
ORDHXXHTBUZRCN-NTEUORMPSA-N	ORDHXXHTBUZRCN	CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(C=Cc1ccc(C(F)(F)F)cc1)[nH]2	CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(/C=C/c1ccc(C(F)(F)F)cc1)[nH]2	Mavatrep	['Mavatrep', '956274-94-5', 'JNJ-39439335', 'Mavatrep [USAN]', 'Mavatrep (USAN)', 'F197218T99', '(E)-2-(2-(2-(4-(trifluoromethyl)styryl)-1H-benzo[d]imidazol-6-yl)phenyl)propan-2-ol', '2-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol', 'Mavatrep [USAN:INN]', 'UNII-F197218T99', 'JNJ 39439335', 'MAVATREP [INN]', 'MAVATREP [MI]', 'MAVATREP [WHO-DD]', 'SCHEMBL1796599', 'SCHEMBL1797450', 'CHEMBL2364618', 'GTPL12755', 'Mavatrep(JNJ-39439335)', 'Mavatrep; JNJ-39439335', 'DTXSID90241905', 'ORDHXXHTBUZRCN-NTEUORMPSA-N', 'BCP23936', 'EX-A2266', 'BDBM50086717', 'AKOS030527038', 'compound 4 [PMID: 25850459]', 'CS-4591', 'DB12875', 'JNJ39439335', 'trans-2-(2-(2-(2-(4-Trifluoromethylphenyl)vinyl)-1H-benzimidazol-5-yl)phenyl)propan-2-ol', 'AC-33673', 'HY-16935', 'MS-27413', 'NS00072524', 'D10370', 'A920392', 'Q27277506', 'JNJ-39439335; JNJ 39439335; JNJ39439335', '(E)-2-(2-(2-(2-(4-TRIFLOUROMETHYL-PHENYL)-VINYL)-1H-BENZIMIDAZOL-5-YL)-PHENYL)-PROPAN-2-OL', 'BENZENEMETHANOL, .ALPHA.,.ALPHA.-DIMETHYL-2-(2-((1E)-2-(4-(TRIFLUOROMETHYL)PHENYL)ETHENYL)-1H-BENZIMIDAZOL-6-YL)-', 'Benzenemethanol, alpha,alpha-dimethyl-2-(2-((1E)-2-(4-(trifluoromethyl)phenyl)ethenyl)-1H-benzimidazol-6-yl)-', 'J3.561.747G', 'Mavatrep', 'Mavatrep', '956274-94-5']	422.160598	5.619220000000004	both	mcebio	pluskal_mce_1D1_K3_id
FYQFEJFTCLKXTQ-UHFFFAOYSA-N	FYQFEJFTCLKXTQ	Cc1cc(C)c(S(=O)(=O)N(CCc2cc(Br)ccc2)Cc2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C)c1	Cc1cc(C)c(S(=O)(=O)N(CCc2cc(Br)ccc2)Cc2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)c(C)c1	SR9243	"['SR9243', '1613028-81-1', 'SR-9243', ""N-(3-Bromophenethyl)-2,4,6-trimethyl-N-((3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide"", 'SR 9243', ""N-[2-(3-Bromophenyl)ethyl]-2,4,6-trimethyl-N-[[3'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]methyl]benzenesulfonamide"", 'N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide', 'N-[2-(3-bromophenyl)ethyl]-N-{[4-(3-methanesulfonylphenyl)phenyl]methyl}-2,4,6-trimethylbenzene-1-sulfonamide', 'SCHEMBL15773799', 'CHEBI:90842', 'EX-A622', 'BCP15765', 'MFCD29049514', 'NSC787081', 'NSC810522', 's7934', 'AKOS026750218', 'CS-4514', 'NSC-787081', 'NSC-810522', 'SB19147', 'SR 9243;SR9243', 'NCGC00389085-05', 'AC-29034', 'AS-16933', 'HY-16972', 'SR9243, >=98% (HPLC)', 'FT-0700227', 'A883123', 'J-690219', 'Q27162823', ""5-Cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]-1-piperazinyl}-N-[3-(1-pyrrolidinyl)propyl]-3-biphenylcarboximidic acid"", ""N-(3-bromophenethyl)-2,4,6-trimethyl-N-((3'-(methylsulfonyl)biphenyl-4-yl)methyl)benzenesulfonamide"", ""N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}benzenesulfonamide"", ""N-[2-(3-Bromophenyl)ethyl]-2,4,6-trimethylN-{[3'-(methylsulfonyl)-4-biphenylyl]methyl} benzenesulfonamide"", 'SR9243', 'SR9243', '1613028-81-1']"	625.095613	6.008870000000006	missing	mcebio	pluskal_mce_1D1_K3_id
IVANYIPLGFVBGR-UHFFFAOYSA-N	IVANYIPLGFVBGR	CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)S1(=O)=O	CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)S1(=O)=O	AZ876	['AZ876', '898800-26-5', 'AZ 876', 'AZ12260493', 'AZ-12260493', 'AZ-876', '2-tert-Butyl-5-phenyl 4-[(4-piperidin-1-ylphenyl)amino]isothiazol-3(2H)-one 1,1-dioxide', '2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one', '2-(1,1-Dimethylethyl)-5-phenyl-4-[[4-(1-piperidinyl)phenyl]amino]-3(2H)-isothiazolone 1,1-dioxide', '2-(tert-Butyl)-5-phenyl-4-((4-(piperidin-1-yl)phenyl)amino)isothiazol-3(2H)-one 1,1-dioxide', 'IVANYIPLGFVBGR-UHFFFAOYSA-N', 'AZ 12260493', 'GTPL7725', 'SCHEMBL3487778', 'CHEMBL4591711', 'BCP19166', 'EX-A1018', 'YKB80026', 'AZ876?', 'MFCD30377191', 's6427', 'AKOS032945033', 'CS-5724', '3(2H)-isothiazolone, 2-(1,1-dimethylethyl)-5-phenyl-4-[[4-(1-piperidinyl)phenyl]amino]-, 1,1-dioxide', 'AC-36826', 'BS-18223', 'HY-18282', 'Q27074652', '2-tert-butyl-1,1-dioxo-5-phenyl-4-[(4-piperidin-1-ylphenyl)amino]-1,2-thiazol-3-one', '2-tert-Butyl-5-pheny 4-[(4-piperidin-1-ylphenyl)amino]isothiazol-3(2H)-one 1,1-dioxide', 'AZ-876;AZ 876', 'AZ876', 'AZ876', '898800-26-5']	439.192963	3.6121700000000025	missing	mcebio	pluskal_mce_1D1_K3_id
PDTYLGXVBIWRIM-UHFFFAOYSA-N	PDTYLGXVBIWRIM	COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1	COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1	193746-75-7	['193746-75-7', 'SB-242235', 'SB242235', 'SB 242235', '4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)-2-methoxypyrimidine', '4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-methoxypyrimidine', 'CHEMBL95692', 'C19H20FN5O', '4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-methoxypyrimidine', 'Kinome_3169', 'SCHEMBL2267209', 'BDBM15458', 'PDTYLGXVBIWRIM-UHFFFAOYSA-N', 'DTXSID701026008', 'HMS3244I17', 'HMS3244I18', 'HMS3244J17', 'BCP05992', 'EX-A1881', 'AKOS027323444', 'NCGC00345831-01', 'NCGC00345831-03', 'AC-36230', 'AS-16231', 'HY-18306', 'FT-0734865', 'A880244', 'J-513411', '4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]-2-methoxypyrimidine', '4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3h-imidazole-4-yl]-2-methoxy-pyrimidine', '4-[5-(4-FLUOROPHENYL)-3-(PIPERIDIN-4-YL)IMIDAZOL-4-YL]-2-METHOXYPYRIMIDINE', '4-[4-(4-Fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-(4-(4-Fluorophenyl)-1-(piperidin-4-yl)-1H-iMidazol-5-yl)-2-MethoxypyriMidine', 'DB-065830', '2-Methoxy-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine', '193746-75-7', 'SB 242235', '193746-75-7']	353.165188	1.85685	positive	mcebio	pluskal_mce_1D1_K3_id
WWGBHDIHIVGYLZ-UHFFFAOYSA-N	WWGBHDIHIVGYLZ	CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1	CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1	CAY10603	['CAY10603', '1045792-66-2', 'BML-281', 'tert-Butyl (4-(3-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)isoxazol-5-yl)phenyl)carbamate', 'HDAC6 Inhibitor', 'tert-butyl N-[4-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate', 'CHEMBL511749', 'N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester', 'CAY-10603', 'HDAC6 inhibitor ISOX', 'HDAC6', 'MLS006010316', 'GTPL9664', 'SCHEMBL1932723', 'CHEBI:94306', 'DTXSID70648059', 'HMS3648E12', 'BCP13475', 'BDBM50261816', 'MFCD17010286', 's7596', 'AKOS026750292', 'CCG-208664', 'compound 3 [PMID: 18642892]', 'CS-3491', 'tert-butyl 4-(3-(7-(hydroxyamino)-7-oxoheptylcarbamoyl)isoxazol-5-yl)phenylcarbamate', 'NCGC00250390-01', 'NCGC00250390-07', 'HY-18613', 'SMR004701381', 'S11749', 'A906877', 'SR-01000946357', 'J-001196', 'SR-01000946357-1', 'BRD-K69840642-001-01-4', 'Q27166125', 'Z2739897696', '(4-(3-(6-hydroxycarbamoylhexylcarbamoyl)isoxazol-5-yl)phenyl)carbamic acid tert-butyl ester', 't-Butyl (4-(3-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)isoxazol-5-yl)phenyl)carbamate', 'tert-butyl 4-(3-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)isoxazol-5-yl)phenylcarbamate', 'tert-Butyl [4-(3-{[7-(hydroxyamino)-7-oxoheptyl]carbamoyl}-1,2-oxazol-5-yl)phenyl]carbamate', 'TERT-BUTYL N-[4-(3-{[6-(HYDROXYCARBAMOYL)HEXYL]CARBAMOYL}-1,2-OXAZOL-5-YL)PHENYL]CARBAMATE', '{4-[3-(6-Hydroxycarbamoylhexylcarbamoyl)isoxazol-5-yl]phenyl}carbamic acid tert-butyl ester', 'EC-000.2466', 'A16431', 'CAY10603', 'CAY10603', '1045792-66-2']	446.216535	3.058960000000001	both	mcebio	pluskal_mce_1D1_K3_id
OSGIRCJRKSAODN-DJASPMHUSA-N	OSGIRCJRKSAODN	CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(NS(C)(=O)=O)(C3)C2	CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2	878489-28-2	['878489-28-2', 'JNJ 303', 'rel-2-(4-Chlorophenoxy)-2-methyl-N-((1S,2R)-5-(methylsulfonamido)adamantan-2-yl)propanamide', '2-(4-Chlorophenoxy)-N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methylpropanamide', 'DTXSID10468834', 'AKOS037649271', 'BS-17730', 'D81230', 'MFCD18086905', 'J3.595.235G', '878489-28-2', 'JNJ 303', '878489-28-2']	440.153656	2.6476900000000008	positive	mcebio	pluskal_mce_1D1_K3_id
RIJLVEAXPNLDTC-UHFFFAOYSA-N	RIJLVEAXPNLDTC	O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1	O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1	1206101-20-3	['1206101-20-3', 'Filgotinib', 'GLPG0634', '1206161-97-8', 'GLPG-0634', 'N-(5-(4-((1,1-dioxidothiomorpholino)methyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide', 'Filgotinib (GLPG0634)', 'N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'Filgotinib(GLPG0634)', 'GS-6034 FREE BASE', '3XVL385Q0M', 'G146034', 'G-146034', 'N-[5-[4-[(1,1-Dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'Jyseleca', 'Filgotinib [INN]', 'N-(5-(4-((1,1-dioxidothiomorpholino)methyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide.', 'Filgotinib [USAN:INN]', 'UNII-3XVL385Q0M', 'GPLG0634', 'GLPG 0634', 'N-(5-{4-[(1,1-Dioxidothiomorpholin-4-Yl)methyl]phenyl}[1,2,4]triazolo[1,5-A]pyridin-2-Yl)cyclopropanecarboxamide', 'Filgotinib (USAN/INN)', 'FILGOTINIB [USAN]', 'Filgotinib; GPLG0634', 'Filgotinib(GLPG0634)?', 'FILGOTINIB [WHO-DD]', 'SCHEMBL253559', 'Filgotinib pound GLPG0643)', 'GTPL7913', 'CHEMBL3301607', 'AMY3802', 'DTXSID80152935', 'EX-A741', 'BDBM103727', 'HMS3653P15', 'HMS3673E07', 'BCP08496', 'MFCD20527867', 'NSC800100', 's7605', 'AKOS025291103', 'CCG-268951', 'DB14845', 'NSC-800100', 'SB16799', 'NCGC00345855-01', 'NCGC00345855-07', 'AS-16295', 'BF159062', 'HY-18300', 'FT-0700114', 'FT-0761510', 'SW220020-1', 'D10871', 'P12798', 'US8563545, 1', 'EN300-7419864', 'A892158', 'J-690063', 'SYN1158;GLPG 0634; GLPG-0634; Filgotinib', 'Q19904163', 'Z2037280227', 'CYCLOPROPANECARBOXAMIDE, N-(5-(4-((1,1-DIOXIDO-4-THIOMORPHOLINYL)METHYL)PHENYL)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-2-YL)-', 'GLPG0634;N-[5-[4-[(1,1-Dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'N-(5-(4-((1,1-OXO-.LAMBDA.6-THIOMORPHOLIN-4-YL)METHYL)PHENYL((1,2,4)TRIAZOLO(1,5-A)PYRIDIN-2-YL)CYCLOPROPANECARBOXAMIDE', 'N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide', 'N-[5-[4-[(6-Cyano-3-pyridinyl)methoxy]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl] cyclopropanecarboxa', 'DA-33603', 'DA-33604', 'A14232', '1206101-20-3', 'Filgotinib', '1206161-97-8']	425.152161	0.9456500000000004	positive	mcebio	pluskal_mce_1D1_K3_id
PXSPEYYAEFFUMN-UHFFFAOYSA-N	PXSPEYYAEFFUMN	O=c1[nH][nH]c(=O)c2c1cc1ccc3c(OCO3)c1c2-c1cc2c(cc1)OCO2	O=c1[nH][nH]c(=O)c2c1cc1ccc3c(OCO3)c1c2-c1cc2c(cc1)OCO2	Helioxanthin 8-1	['Helioxanthin 8-1', '840529-13-7', '11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione', 'CHEMBL369673', 'SCHEMBL2948826', 'AKOS027384118', 'CS-3198', '1,3-Benzodioxolo[4,5-g]phthalazine-7,10-dione, 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-', 'HY-16680', 'MS-26099', 'F85045', 'Helioxanthin analogue 8-1', 'Helioxanthin 8-1', 'Helioxanthin 8-1', '840529-13-7']	376.069536	1.20728	missing	mcebio	pluskal_mce_1D1_K4_id
FSEZESVJDPKRDS-UWJYYQICSA-N	FSEZESVJDPKRDS	CN1CC(=O)N2C(Cc3cc4c(cc3C2c2c[nH]c3c2cc(Cl)cc3)OCO4)C1=O	CN1CC(=O)N2[C@H](c3c[nH]c4c3cc(Cl)cc4)c3cc4c(cc3C[C@H]2C1=O)OCO4	ISA-2011B	['ISA-2011B', '1395347-24-6', '(2S,8S)-2-(5-Chloro-1H-indol-3-yl)-6-methyl-13,15-dioxa-3,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),10,12(16)-triene-4,7-dione', '(5S,10aS)-5-(5-chloro-1H-indol-3-yl)-9-methyl-8,9,10a,11-tetrahydro-5H-[1,3]dioxolo[4,5-g]pyrazino[1,2-b]isoquinoline-7,10-dione', 'GTPL8444', 'CHEMBL4461905', 'SCHEMBL10020974', 'VFC34724', 'AKOS032946525', 'CS-6374', 'HY-16937', 'MS-27446', 'ISA-2011B', 'ISA-2011B', '1395347-24-6']	423.098584	1.34733	negative	mcebio	pluskal_mce_1D1_K4_id
VTAARTQTOOYTES-RGDLXGNYSA-N	VTAARTQTOOYTES	NC1(C(=O)O)CCC2C(C(=O)O)C21	N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21	Eglumegad	['Eglumegad', '176199-48-7', 'Eglumetad', '(1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid', 'LY354740', 'LY 354740', 'LY-354740', '(rel)-Eglumegad', 'LY 354740 Hydrate', 'Eglumetad anhydrous', '(1S,2S,5R,6S)-2-Aminobicyclo(3.1.0)hexane-2,6-dicarboxylic acid', 'CHEMBL8759', 'ONU5A67T2S', 'Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-, (1S,2S,5R,6S)-', '176027-90-0', 'LY366563', '(1S,2S,5R,6S)-2-Amino-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid', 'Bicyclo(3.1.0)hexane-2,6-dicarboxylic acid, 2-amino-, (1S,2S,5R,6S)-', '[3H]Eglumegad', 'LY354740;Eglumetad', '(+)-(1S,2S,5R,6S)-2-aminobicyclo(3.1.0)hexane-2,6-dicarboxylic acid', 'Eglumetad [USAN:INN]', 'UNII-ONU5A67T2S', '(+)-2-Aminobicyclo(3.1.0)hexane-2,6-dicarboxylic acid', 'Eglumegad (INN)', '40F', '[3H]LY354740', 'EGLUMETAD [INN]', 'SCHEMBL481248', 'GTPL1393', 'GTPL1396', 'DTXSID40170094', 'CHEBI:194387', 'VTAARTQTOOYTES-RGDLXGNYSA-N', 'AMY14831', 'BDBM50056272', 'BDBM50397661', 'HY-18941B', 'MFCD04113018', 'AKOS015900075', 'AT33389', 'CS-5052', 'NCGC00485401-01', 'BL162676', 'HY-18941', 'MS-22995', 'CS-0881508', 'NS00126117', 'EN300-72644', 'D08908', 'A924691', 'J-011170', 'Q5348096', '2-Amino-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid', '(2S,6S)-2-Amino-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid', '(1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylicacid', '2-Amino-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (LY 354740)', '2-Amino-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid(LY354740)', 'bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-, (1s,2s,5r,6s)- (9ci)', 'DB-028800', 'LY354740; Eglumetad', 'Eglumegad', 'Eglumegad', '176199-48-7']	185.068808	-0.4909000000000001	positive	mcebio	pluskal_mce_1D1_K4_id
MTDIMKNAJUQTIO-UHFFFAOYSA-N	MTDIMKNAJUQTIO	CC(C(=O)Nc1c(CCCC(=O)O)ccc(C#N)c1)c1ccc(F)c2ccccc12	CC(C(=O)Nc1c(CCCC(=O)O)ccc(C#N)c1)c1ccc(F)c2ccccc12	ONO-AE3-208	['ONO-AE3-208', '402473-54-5', 'ONO AE3 208', '4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic Acid', 'AE 3-208', '4-Cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]Benzenebutanoic  acid', '4-(4-Cyano-2-(2-(4-fluoronaphthalen-1-yl)propanamido)phenyl)butanoic acid', '4-cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]-benzenebutanoic acid', '4-Cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]benzenebutanoic acid', '4-{4-CYANO-2-[2-(4-FLUORONAPHTHALEN-1-YL)PROPANAMIDO]PHENYL}BUTANOIC ACID', 'SCHEMBL679969', 'GTPL1942', 'DTXSID20435810', 'BCP29725', 'EX-A3783', 'AKOS024457689', 'CS-0315', 'NCGC00378671-02', 'AS-73629', 'HY-50901', 'FT-0715398', 'ONO-AE3-208, >=98% (HPLC)', 'C75039', 'A914125', 'Q27088198', '4-{4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propionylamino]phenyl}butyric acid', 'ONO-AE-3-208; ONO-AE 3-208; AE 3-208; AE-3-208; AE3-208; ONO AE3 208', 'DB-030557', 'ONO-AE3-208', 'ONO-AE3-208', '402473-54-5']	404.153621	4.026920000000003	both	mcebio	pluskal_mce_1D1_K4_id
YIDDLAAKOYYGJG-UHFFFAOYSA-N	YIDDLAAKOYYGJG	Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1	Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1	Selonsertib	['Selonsertib', '1448428-04-3', 'GS-4997', 'Selonsertib [INN]', '5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide', '5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide', 'SelonsertibGS-4997', 'Selonsertib(GS-4997)', 'GS 4997', 'NS3988A2TC', '5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide', 'GS-4997; GS4997; GS 4997; Selonsertib free base ;5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide', 'UNII-NS3988A2TC', 'C24H24FN7O', 'NJV', 'SELONSERTIB [JAN]', 'GS-4997; Selonsertib', 'Selonsertib [USAN:INN]', 'Selonsertib; GS-4997', 'SELONSERTIB [USAN]', 'Selonsertib (GS-4997)', 'SELONSERTIB [WHO-DD]', 'Selonsertib (JAN/USAN/INN)', 'GTPL9040', 'CHEMBL3916717', 'SCHEMBL14672984', 'YIDDLAAKOYYGJG-UHFFFAOYSA-N', 'AMY27913', 'BCP17814', 'EX-A1150', 'EX-A1618', 'BDBM50212258', 'GS4997', 'MFCD29920355', 'NSC797772', 's8292', 'AKOS027338646', 'CCG-269184', 'CS-5328', 'DB14916', 'NSC-797772', 'SB17466', 'NCGC00479176-02', '5-(4-Cyclopropyl-1H-imidazol-1-yl)-2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)-2-pyridinyl)-4-methylbenzamide', 'AC-31493', 'AS-35035', 'Benzamide, 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-(6-(4-(1-methylethyl)-4H-1,2,4-triazol-3-yl)-2-pyridinyl)-', 'HY-18938', 'D10988', 'A857921', 'GS-4997; GS4997; GS 4997', 'Q27088777', '5-(4-Cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-[6-[4-(1-methylethyl)-4H-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide', 'BENZAMIDE, 5-(4-CYCLOPROPYL-1H-IMIDAZOL-1-YL)-2-FLUORO-4-METHYL-N-(6-(4-(1-METHYLETHYL)-4H-1,2,4-TRIAZOL-3-YL)-2-PYRIDINYL)', '5-(4-cyclopropyl-1H-imidazol-1-yl)-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-2-fluoro-4-methylbenzamide', 'Selonsertib', 'Selonsertib', '1448428-04-3']	445.202637	3.5691500000000023	both	mcebio	pluskal_mce_1D1_K4_id
IPVQLZZIHOAWMC-QXKUPLGCSA-N	IPVQLZZIHOAWMC	CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	PERINDOPRIL	['PERINDOPRIL', '82834-16-0', 'Perindoprilum', 'McN-A-2833', 'S-9490', 'Coversyl', 'CHEBI:8024', 'UNII-Y5GMK36KGY', 'Y5GMK36KGY', '(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid', 'DTXSID6023440', 'McN-A 2833', 'Perindoprilum [Latin]', 'BRN 4300272', 'DTXCID303440', 'Perindoprilum (Latin)', 'PERINDOPRIL (MART.)', 'PERINDOPRIL [MART.]', '(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester', '(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid', 'Pirindopril', 'Prestarium', 'Coverex', 'Coversum', 'Coverene Cor', '(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid', '11H-Indole-2-carboxylic acid, octahydro-1-(2-((1-ethoxycarbonyl)butyl)amino)-1-oxopropyl)-, (2S-(1(R*(R*)),2-alpha,3a-beta,7a-beta))-', '1H-Indole-2-carboxylic acid, 1-(2-((1-(ethoxycarbonyl)butyl)amino)-1-oxopropyl)octahydro-, (2S-(1(R*(R*)),2alpha,3abeta,7abeta))-', 'ethyl N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvalinate', 'CAS-82834-16-0', 'Perindopril (USAN/INN)', 'Perindopril [USAN:INN:BAN]', 'S 9490', 'NCGC00159509-02', '(2S,3aS,7aS)-1-((2S)-2-(((2S)-1-ethoxy-1-oxopentan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acid', '(2S,3aS,7aS)-1-[(S)-N-[(S)-1-Carboxybutyl]alanyl]hexahydro-2-indolinecarboxylic acid, 1-ethyl ester', 'ethyl N-((2S)-1-((2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl)-1-oxopropan-2-yl)-L-norvalinate', 'SED-9490', 'DW-7950', 'Spectrum_001948', 'PERINDOPRIL [MI]', 'Spectrum2_001108', 'Spectrum3_001683', 'Spectrum4_000775', 'Spectrum5_001689', 'PERINDOPRIL [INN]', 'PERINDOPRIL [USAN]', 'PERINDOPRIL [VANDF]', 'CHEMBL1581', 'SCHEMBL16205', 'BSPBio_003206', 'KBioGR_001190', 'KBioSS_002502', 'PERINDOPRIL [WHO-DD]', 'MLS002154153', 'BIDD:GT0786', 'SPBio_001216', 'GTPL6367', 'KBio2_002494', 'KBio2_005062', 'KBio2_007630', 'KBio3_002426', 'C09AA04', 'IPVQLZZIHOAWMC-QXKUPLGCSA-N', 'HMS2098M04', 'HMS2232M24', 'HMS3715M04', 'EX-A6377', 'HY-B0130', 'Tox21_113087', 'BDBM50493988', 'AKOS025311315', 'Tox21_113087_1', 'CCG-221101', 'CS-1903', 'DB00790', '1H-Indole-2-carboxylic acid, 1-(2-((1-(ethoxycarbonyl)butyl)amino)-1-oxopropyl)octahydro-', 'NCGC00274070-01', '(2S)-2-[(1S)-1-Carbethoxybutylamino]-1-oxopropyl-(2S,3aS,7aS)-perhydroindole-2-carboxylic acid', 'SMR001233453', 'SBI-0206736.P001', 'NS00117952', 'C07706', 'D03753', 'AB00918721_06', 'EN300-7481397', 'Q277785', 'S-90652', 'SR-01000841817', 'J-523913', 'SR-01000841817-2', 'BRD-K92731339-227-02-3', 'BRD-K92731339-227-03-1', '(2S,3aS,7aS)-1-((S)-2-(((S)-1-Ethoxy-1-oxopentan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acid', '(2S,3aS,7aS)-1-((S)-N-((S)-1-carboxybutyl)alanyl)hexahydro-2-indolinecarboxylicacid1-ethylester', '(2s,3as,7as)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-2-pent-yl]amino]propanoyl]-octahydro-1h-indole-2-carboxylic acid', '(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propionyl}octahydro-1H-indole-2-carboxylic acid', '1H-INDOLE-2-CARBOXYLIC ACID, 1-(2-((1-(ETHOXYCARBONYL)BUTYL)AMINO)-1-OXOPROPYL)OCTAHYDRO-, (2S-(1(R*(R*)),2.ALPHA.,3A.BETA.,7A.BETA.))-', '107133-36-8', 'Perindopril (erbumine)', 'PERINDOPRIL ERBUMINE', 'ACEON', 'Perindopril tert-butylamine', 'Pederindopril', 'McN-A-2833-109', 'Perindopril erbumine [USAN]', 'S-9490-3', 'CHEBI:8025', 'NSC-758929', 'Perindopril t-Butylamine Salt', 'DTXSID1044198', '1964X464OJ', '(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)', '(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid tert-butylamine salt', '(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;2-methylpropan-2-amine', 'S9490-3', 'Covapril', 'UNII-1964X464OJ', '(2S,3aS,7aS)-1-[(S)-N-[(S)-1-Carboxybutyl]alanyl]hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)', 'MFCD02313824', 'Aceon (TN)', 'PERINDOPRILERBUMINE', 'SCHEMBL41679', 'SPECTRUM1505212', 'PERINDOPRIL T-BUTYLAMINE', 'CHEMBL1200343', 'DTXCID9024198', 'HY-B0130A', 'Perindopril erbumine (JAN/USP)', 'AMY3408', 'HMS1922N07', 'HMS2093M06', 'PERINDOPRIL ERBUMINE [JAN]', 'Pharmakon1600-01505212', 'PERINDOPRIL ERBUMINE [VANDF]', 'Tox21_303915', 'BDBM50248096', 'CCG-39035', 'NSC758929', 'PERINDOPRIL ERBUMINE [MART.]', 'PERINDOPRIL ERBUMINE [USP-RS]', 'PERINDOPRIL ERBUMINE [WHO-DD]', 'Perindopril t-butylamine salt- Bio-X', 'AKOS015841351', 'AKOS015961912', 'CS-1904', 'KS-1243', 'NSC 758929', 'PERINDOPRIL TERT-BUTYLAMINE [MI]', 'NCGC00178276-01', 'NCGC00357164-01', '2-methylpropan-2-amine (2S,3aS,7aS)-1-(((S)-1-ethoxy-1-oxopentan-2-yl)-L-alanyl)octahydro-1H-indole-2-carboxylate', 'AC-19078', 'BP164255', 'PERINDOPRIL ERBUMINE [ORANGE BOOK]', 'PERINDOPRIL ERBUMINE [USP MONOGRAPH]', 'AMLESSA COMPONENT PERINDOPRIL ERBUMINE', 'CAS-107133-36-8', 'S9490', 'C07707', 'D00624', 'EN300-7481645', 'PERINDOPRIL TERT-BUTYLAMINE [EP MONOGRAPH]', 'SR-05000001835', 'SR-05000001835-1', 'Q27107642', 'Perindopril erbumine, United States Pharmacopeia (USP) Reference Standard', 'Perindopril tert-butylamine, European Pharmacopoeia (EP) Reference Standard', 'Perindopril erbumine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Perindopril for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Perindopril for stereochemical purity, European Pharmacopoeia (EP) Reference Standard', '(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid; 2-methylpropan-2-amine', '(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydro-1H-indole-2-carboxylic acid--2-methylpropan-2-amine (1/1)', '(2S,3aS,7aS)-1-{(S)-2-[(S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydroindole-2-carboxylic acid--1,1-dimethylethanamine (1/1)', '2-Methylpropan-2-amine (2S,3aS,7aS)-1-((S)-2-(((S)-1-ethoxy-1-oxopentan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylate', '2-Methylpropan-2-amine (2S,3aS,7aS)-1-((S)-2-((S)-1-ethoxy-1-oxopentan-2-ylamino)propanoyl)octahydro-1H-indole-2-carboxylate', 'Perindopril tert-butylamine salt; S-9490 (erbumine)', 'PERINDOPRIL', 'Perindopril (erbumine)', '107133-36-8']	368.231122	1.940599999999999	both	mcebio	pluskal_mce_1D1_K4_id
PMXCMJLOPOFPBT-HNNXBMFYSA-N	PMXCMJLOPOFPBT	CC(C)C(CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1	CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1	purvalanol A	['purvalanol A', '212844-53-6', 'Purv', 'NG-60', '2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine', '6-((3-chloro)anilino)-2-(isopropyl-2-hydroxyethylamino)-9-isopropylpurine', '(R)-2-((6-((3-Chlorophenyl)amino)-9-isopropyl-9H-purin-2-yl)amino)-3-methylbutan-1-ol', 'PURVALANOLA', 'CHEMBL23327', 'CHEBI:47600', 'NG 60', 'YP483E75C4', 'MFCD02179211', '(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol', '2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL', '(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol', 'P01', 'purvalanol-a', '(S)-2-(6-(3-chlorophenylamino)-9-isopropyl-9H-purin-2-ylamino)-3-methylbutan-1-ol', 'Tocris-1580', 'Purvalanol A(NG 60)', 'Lopac-P-4484', '(R)-PURVALANOL A', 'MLS006010846', 'UNII-YP483E75C4', 'SCHEMBL1217069', 'BCBcMAP01_000180', 'BDBM27216', 'DTXSID30175553', 'EX-A648', '2,6,9-Trisubstitute purine, 1', 'HMS3268E19', 'HMS3412L07', 'HMS3676L07', 'BCP06309', 'HY-18299A', 's7793', 'AKOS022185058', 'CCG-101285', 'CS-4001', 'DB04751', 'SMP1_000251', 'NCGC00015814-01', 'NCGC00025219-01', 'NCGC00025219-02', 'NCGC00025219-04', 'NCGC00025219-10', 'Purvalanol A, >=98% (HPLC), powder', 'Purvalanol A - CAS 212844-53-6', 'SMR004701771', 'NS00068317', 'A846523', 'J-013971', 'BRD-K50836978-001-01-7', 'Q27464217', '(2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol', '(R)-2-(6-(3-chlorophenylamino)-9-isopropyl-9H-purin-2-ylamino)-3-methylbutan-1-ol', '2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropyl-purine', '(2R)-2-({6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol', '(2R)-2-[[6-[(3-Chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]-3-methyl-1-butanol', '1-BUTANOL, 2-((6-((3-CHLOROPHENYL)AMINO)-9-(1-METHYLETHYL)-9H-PURIN-2-YL)AMINO)-3-METHYL-, (2R)-', '6-(3-CHLOROANILINO)-2(1R)-ISOPROPYL-2-HYDROXYETHYLAMINO-9-ISOPROPYLPURINE', 'purvalanol A', 'Purvalanol A', '212844-53-6']	388.177837	2.662750000000001	positive	mcebio	pluskal_mce_1D1_K4_id
HIDWEYPGMLIQSN-UHFFFAOYSA-N	HIDWEYPGMLIQSN	O=C1Nc2ccccc2C2(CCN(CCc3ccc(C(F)(F)F)cc3)CC2)O1	O=C1Nc2ccccc2C2(CCN(CCc3ccc(C(F)(F)F)cc3)CC2)O1	RS102895	"['RS102895', '300815-41-2', 'RS 102895', 'RS-102895', 'abaucin', ""1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one"", ""1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one"", 'CID 10000456', 'GTPL779', 'SCHEMBL9972649', 'CHEMBL1593104', 'CHEBI:93458', 'HIDWEYPGMLIQSN-UHFFFAOYSA-N', 'BDBM442799', 'BCP05302', 'YWB02216', 'HY-18611A', 'CS-3487', 'NCGC00092306-02', 'RS102859', 'TS-10650', 'EN300-20626548', 'BRD-K83063356-003-01-7', 'Q27088628', 'Z3247512337', ""1'-[2-[4-(Trifluoromethyl)phenyl]ethyl]-spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one"", ""1'-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidin]-2-one"", 'R6Q', '1-(4-(Trifluoromethyl)phenethyl)spiro[benzo[d][1,3]oxazine-4,4-piperidin]-2(1H)-one hydrochloride', '1173022-16-6', 'RS102895 (hydrochloride)', 'RS 102895 hydrochloride', 'RS-102895 Hydrochloride', 'RS102895 hydrochloride', 'MFCD08703093', ""1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;hydrochloride"", ""Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one, 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]-, hydrochloride (1:1)"", ""1'-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidin]-2-one hydrochloride"", ""1/'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4/'-piperidine]-2-one;hydrochloride"", ""1'-(4-(Trifluoromethyl)phenethyl)spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one hydrochloride"", ""1'-[2-[4-(trifluoromethyl)phenyl]ethyl]-spiro[4h-3,1-benzoxazine-4,4'-piperidin]-2(1h)-one hydrochloride"", 'SCHEMBL3719729', 'CHEMBL1317124', 'AMY7830', 'DTXSID50587871', 'RS-102895 HCl', 'BCP18408', 's7538', 'AKOS024456940', 'CS-3486', 'NCGC00092306-01', 'AS-74982', 'HY-18611', 'SY048108', 'EN300-25934474', 'J-017767', 'RS 102895 hydrochloride, >=98% (HPLC), powder', '1 inverted exclamation mark -[4-(Trifluoromethyl)phenethyl]spiro[benzo[d][1,3]oxazine-4,4 inverted exclamation mark -piperidin]-2(1H)-one Hydrochloride', ""1'-[2-[4-(Trifluoromethyl)phenyl]ethyl]-spiro[4H-3,1-benzoxazine-4,4'-peperidin]-2(1H)-one"", ""1'-[2-[4-(Trifluoromethyl)phenyl]ethyl]-spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one HCl"", ""1'-{2-[4-(Trifluoromethyl)phenyl]ethyl}spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one--hydrogen chloride (1/1)"", '1-[2-[4-(Trifluoromethyl)phenyl]ethyl]-spiro[4H-3,1-benzoxazine-4,4-piperidin]-2(1H)-one hydrochloride', 'RS102895', 'RS102895 (hydrochloride)', '1173022-16-6']"	390.155513	4.256560000000003	positive	mcebio	pluskal_mce_1D1_K4_id
ZRJBHWIHUMBLCN-YQEJDHNASA-N	ZRJBHWIHUMBLCN	CC=C1C2C=C(C)CC1(N)c1c(C2)[nH]c(=O)cc1	C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1c(C2)[nH]c(=O)cc1	Huperzine A	['Huperzine A', '(-)-huperzine A', '102518-79-6', '(-)-huperazine A', 'Selagine', 'Huperzin A', 'L-huperzine A', '(-)-Selagine', 'Hup A', 'CHEMBL395280', 'Huperzine-A', 'DTXSID8046038', 'CHEBI:78330', '(5R,9R,E)-5-Amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one', '0111871I23', 'Huperizine A', 'DTXCID6026038', '(+)-Huperzine A', '(5R,9R,11E)-5-amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one', '1369-64-8', 'CAS-102518-79-6', '120786-18-7', 'Cerebra', 'Hyperazzine A', 'Kimpukan A', '1vot', 'NCGC00159362-02', '(-)-HuperazineA', '5,9-Methanocycloocta(b)pyridin-2(1H)-one, 5-amino-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-, (5R,9R,11E)-', '5,9-Methanocycloocta[b]pyridin-2(1H)-one, 5-amino-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-, (5R,9R,11E)-', 'HUP', 'HUPERAINE A', 'HUPERZINE A [MI]', 'HUPERZINE A [VANDF]', 'HUPERZINE A [WHO-DD]', 'SCHEMBL136368', 'SPECTRUM1505255', 'CHEBI:94624', 'Tox21_111603', 'BDBM50199522', 'CCG-40292', 'UNII-0111871I23', 'AKOS016842839', 'Tox21_111603_1', '(+-)-HA', 'DB04864', 'SDCCGMLS-0066755.P001', 'NCGC00263655-01', 'AS-15723', 'H1700', 'NS00023157', 'EN300-33171546', 'Q425198', 'Q-100029', 'BRD-K62240499-001-02-6', '(-)-1-Amino-13-ethylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one(Huperzine A)', '(-)1-Amino-13-ethylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one( (-)-Huperzine A)', '(1R,9R)-1-Amino-13-eth-(E)-ylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one', '(1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0,2,7]trideca-2(7),3,10-trien-5-one', '(5R,9R,11E)-5-AMINO-11-ETHYLIDENE-5,6,9,10-TETRAHYDRO-7-METHYL-5,9-METHANOCYCLOOCTA(B)PYRIDIN-2(1H)-ONE', '(huperazine A)(-)-1-Amino-13-ethylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one', '(R)-1-Amino-13-eth-(E)-ylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one', '(R)-1-Amino-13-ethylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one', '1-Amino-13-eth-(E)-ylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one', '1-Amino-13-eth-(Z)-ylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one', '1-Amino-13-ethylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one', '1-Amino-13-ethylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one((+/-)-Huperzine A)', '1-Amino-13-ethylidene-11-methyl-6-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,10-trien-5-one((-)-Huperzine A)', '1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0~2,7~]trideca-2(7),3,10-trien-5-one', '5,9-Methanocycloocta(b)pyridin-2(1H)-one, 5-amino-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-, (5R-(5-alpha,9-beta,11E))-', 'HupA', 'A11941', 'C90354', '(+/-)-Huperzine A', 'Fordine', '1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one', '103735-86-0', '(+/-)Huperzine A', 'Acanthus ilicifolius Linn', 'D06XWB', 'D09CXQ', 'D0T2XX', 'D0U7MC', 'CBiol_001885', 'BSPBio_001143', 'KBioGR_000483', 'KBioSS_000483', 'Fordine; (+/-)-Huperzine A', '(-)-Huperzine A-d5 (Major)', 'CHEMBL3184073', 'BDBM10441', 'KBio2_000483', 'KBio2_003051', 'KBio2_005619', 'KBio3_000885', 'KBio3_000886', 'Bio1_000171', 'Bio1_000660', 'Bio1_001149', 'Bio2_000402', 'Bio2_000882', 'HMS1990I05', 'BCP31534', 'LSM-1581', 'AKOS032962044', 'IDI1_002157', 'NCGC00163246-01', 'FT-0642946', 'Q27163539', '5,9-methanocycloocta(b)pyridin-2(1h)-one,5-amino-11-ethylidene-5,6,9,10-tetrah', '(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one', '(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one', '(1R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one', '(1R,9R)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7]trideca-2(7),3,10-trien-5-one', '(1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7]trideca-2(7),3,10-trien-5-one', '(1S,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one', '(5S,11E)-5-amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one', '1290113-17-5', '(±)-Huperzine A', 'Huperzine A', '(±)-Huperzine A', '120786-18-7']	242.141913	2.7879700000000005	positive	mcebio	pluskal_mce_1D1_K4_id
QFSFPJHBIGWPMD-PBVGKYIBSA-N	QFSFPJHBIGWPMD	OCC1OC(OC2C(CO)OC(OCC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)C(O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	104723-60-6	"['104723-60-6', '6-O-alpha-Maltosyl-beta-cyclodextrin', '6-O-alpha-D-Maltosyl-beta-cyclodextrin', '6-O-Alpha-Maltosyl-beta-cyclodextrin hydrate', '6-O-|A-Maltosyl-|A-cyclodextrin', '6-O-Maltosyl-beta-cyclodextrin', '6-O-|A-MALTOSYL-|A-CYCLODEXTRIN HYDRATE', 'MFCD00671560', 'MFCD00678869', '6-O-A-MALTOSYL-B-CYCLODEXTRIN', '6-O-a-Maltosyl-b-cyclodextrin hydrate', 'AKOS037646063', 'CS-3333', 'AS-66191', 'HY-18593', 'PD012880', '6-O- alpha -Maltosyl- beta -cyclodextrin', 'J-001238', 'W-200726', ""6-O-AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark?-Maltosyl-AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark-cyclodextrin"", '6-O-α-Maltosyl-β-cyclodextrin', '104723-60-6', '6-O-α-Maltosyl-β-cyclodextrin', '104723-60-6']"	1458.475411	-19.582199999999983	missing	mcebio	pluskal_mce_1D1_K4_id
KRVBOHJNAFQFPW-UHFFFAOYSA-N	KRVBOHJNAFQFPW	COc1c(O)ccc(-c2nc3ccccc3s2)c1	COc1c(O)ccc(-c2nc3ccccc3s2)c1	36341-25-0	['36341-25-0', 'YL-109', '4-(1,3-benzothiazol-2-yl)-2-methoxyphenol', '4-(BENZO[D]THIAZOL-2-YL)-2-METHOXYPHENOL', '2-(4-hydroxy-3-methoxyphenyl)benzo[d]thiazole', 'BAS 06998966', 'Phenol,4-(2-benzothiazolyl)-2-methoxy-', 'MLS000067208', 'SCHEMBL1347142', 'CHEMBL1607932', 'DTXSID00425537', 'EX-A693', 'HMS2486E13', 'YL109', 'YP109', 'BCP11615', 'MFCD00030231', 's6607', 'YL 109', 'YL109;YL 109', 'YP 109', 'AKOS000408427', 'AKOS026750284', 'CS-3503', 'AC-36813', 'AS-63556', 'HY-18619', 'PD087136', 'SMR000124705', 'Phenol, 4-(2-benzothiazolyl)-2-methoxy-', '2-(3-methoxy-4-hydroxyphenyl)benzothiazole', 'FT-0700476', '4-(benzo[d]thiazol-2-yl)-2,6-methoxyphenol', 'SR-01000367893', 'J-690288', 'SR-01000367893-1', 'BRD-K12889932-001-09-1', 'trans-N,N?-(Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide', 'ARK103470', 'STL508923', '2-Methoxy-4-(benzothiazole-2-yl)phenol', 'DS-000518', 'A14421', '36341-25-0', 'YL-109', '36341-25-0']	257.05105	1.94424	positive	mcebio	pluskal_mce_1D1_K5_id
ATISKRYGYNSRNP-UHFFFAOYSA-N	ATISKRYGYNSRNP	COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1	COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1	TLR7 agonist T7	['TLR7 agonist T7', '1062444-54-5', '1V209', '4-((6-Amino-2-(2-methoxyethoxy)-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl)benzoic acid', 'CHEMBL4637769', '4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid', '4-[[6-Amino-7,8-dihydro-2-(2-methoxyethoxy)-8-oxo-9H-purin-9-yl]methyl]-benzoic acid', '4-{[6-amino-2-(2-methoxyethoxy)-8-oxo-8,9-dihydro-7H-purin-9-yl]methyl}benzoic acid', 'SCHEMBL43878', '1V209(TLR7 agonist T7)', '1V209 (TLR7 agonist T7)', 'ATISKRYGYNSRNP-UHFFFAOYSA-N', 'BDBM50539339', 'MFCD32667006', 'AKOS040759365', 'NCGC00480851-01', 'AS-16629', 'HY-115400', 'CS-0085942', 'D81253', '4-[6-amino-8-hydroxy-2-(2-methoxyethoxy)purin-9-ylmethyl]benzoic acid', 'TLR7 agonist T7', '1V209', '1062444-54-5']	359.122969	-0.007469999999999	both	mcebio	pluskal_mce_1D1_K5_id
AZORQGXJAXEIGC-UHFFFAOYSA-N	AZORQGXJAXEIGC	O=S(=O)(Nc1ccc(F)cc1)c1ccccc1	O=S(=O)(Nc1ccc(F)cc1)c1ccccc1	N-(4-fluorophenyl)benzenesulfonamide	"['N-(4-fluorophenyl)benzenesulfonamide', '312-63-0', 'ELN484228', ""4'-fluorobenzenesulfonanilide"", 'NSC164389', 'ELN 484228', 'Cambridge id 5265852', 'CBDivE_015342', 'CHEMBL367580', 'SCHEMBL2568291', 'DTXSID40304155', 'BCP28956', 'MFCD00091019', 's6798', 'AKOS000383212', 'N-(4-Fluoro-phenyl)-benzenesulfonamide', 'NSC 164389', 'NSC-164389', 'SB81313', 'MS-23551', 'HY-115038', 'BB 0258891', 'CS-0034467', 'ELN-484228; ELN 48422', 'ELN484228, >=98% (HPLC)', 'EN300-15997', 'E98633', 'AE-641/03252051', 'SR-01000202197', 'SR-01000202197-1', 'Z45631373', 'STK401855', 'DS-017596', 'A17071', 'N-(4-fluorophenyl)benzenesulfonamide', 'ELN484228', '312-63-0']"	251.041628	2.13788	negative	mcebio	pluskal_mce_1D1_K5_id
XNOPRXBHLZRZKH-OMTOYRQASA-N	XNOPRXBHLZRZKH	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O	CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	.alpha.-Hypophamine	['.alpha.-Hypophamine', 'CHEMBL4303358', 'XNOPRXBHLZRZKH-OMTOYRQASA-N', 'NCGC00390811-01', 'Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2 [Disulfide Bridge: 1-6]', 'HY-17571', '6233-83-6', 'Oxytocin (acetate)', 'Oxytocin, monoacetate (salt)', 'Oxytocin acetate', 'HY-17571A', 'CS-3775', 'α-Hypophamine acetate; Oxytocic hormone acetate', '.alpha.-Hypophamine', 'Oxytocin (acetate)', '6233-83-6']	1006.436458	-4.125720000000016	both	mcebio	pluskal_mce_1D1_K5_id
DQXPFAADCTZLNL-ZESADUFFSA-N	DQXPFAADCTZLNL	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)CCN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O	CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O	Pneumocandin B0	"['Pneumocandin B0', 'Pneumocandin Bo', '135575-42-7', 'CHEMBL269311', 'L-688786', 'N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide', 'L-688,786', 'Hydroxy Echinocandin', 'SCHEMBL8444763', 'DQXPFAADCTZLNL-ZESADUFFSA-N', 'EX-A1768', 'BDBM50043897', 'PD118153', 'J-006720', 'J-523985', ""(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[2-Carbamoyl-1(R)-hydroxyethyl]-23-[1(S),2(S)-dihydroxy-2-(4-hydroxyphenyl)ethyl]-9-(10,12-dimethyltetradecanamido)-2,11,12,15-tetrahydroxy-6-[1(R)-hydroxyethyl]perhydrodipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine-5,8,14,19,22,25-hexaone"", '(3S)-(4R,5R)-N2-[(10R,12S)-10,12-Dimethyl-1-oxotetradecyl]- 4,5-dihydroxy-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-3-hydroxy-L-proline (6->1)-Lactam', '10,12-Dimethyl-tetradecanoic acid [3-(2-carbamoyl-1-hydroxy-ethyl)-6-[1,2-dihydroxy-2-(4-hydroxy-phenyl)-ethyl]-11,20,21,25-tetrahydroxy-15-(1-hydroxy-ethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaaza-tricyclo[22.3.0.0*9,13*]heptacos-18-yl]-amide', '1N-[20-(2-carbamoyl-1-hydroxyethyl)-23-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-(1-hydroxyethyl)-5,8,14,19,22,25-hexaoxoperhydrodipyrrolo[2,1-c:2,1-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]-10,12-dimethyltetradecanam', 'N-[[(1R)-3-amino-1-hydroxy-3-oxo-propyl]-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-tetrahydroxy-[(1R)-1-hydroxyethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide', 'MFCD28168025', 'FT-0697597', 'Pneumocandin B0', 'Pneumocandin B0', '135575-42-7']"	1064.564143	-3.858419999999999	both	mcebio	pluskal_mce_1D1_K5_id
WKGZJBVXZWCZQC-UHFFFAOYSA-N	WKGZJBVXZWCZQC	c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1	c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1	510758-28-8	['510758-28-8', 'TBTA', 'Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine', 'tris((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)amine', 'tris(benzyltriazolylmethyl)amine', 'Tris-(Benzyltriazolylmethyl)amine', '1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine', 'MFCD09265124', 'TC4DSF6TA2', 'N,N,N-Tris((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)amine', '1-(1-Benzyltriazol-4-yl)-N,N-bis((1-benzyltriazol-4-yl)methyl)methanamine', '1-(1-Benzyl-1H-1,2,3-triazol-4-yl)-N,N-bis((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)methanamine', '1-(Phenylmethyl)-N,N-bis((1-(phenylmethyl)-1H-1,2,3-triazol-4-yl)methyl)-1H-1,2,3-triazole-4-methanamine', '1H-1,2,3-Triazole-4-methanamine, 1-(phenylmethyl)-N,N-bis((1-(phenylmethyl)-1H-1,2,3-triazol-4-yl)methyl)-', 'UNII-TC4DSF6TA2', 'YSWG275', 'SCHEMBL230368', 'DTXSID20458589', 'WKGZJBVXZWCZQC-UHFFFAOYSA-N', 'C30H30N10', 'AKOS025213345', 'GS-5454', 'BP-26134', 'SY044980', 'HY-116677', 'CS-0066254', 'FT-0750672', 'T2993', 'A901570', 'Q2356813', 'Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine]', 'Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine, 97%', '1-(1-benzyl-1H-1,2,3-triazol-4-yl)-N,N-bis[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]methanamine', 'BBL103683', 'STL557493', 'DA-19690', 'Tris(1-benzyl-1H-1,2,3-triazole-4-ylmethyl)amine', '510758-28-8', 'Tris(benzyltriazolylmethyl)amine', '510758-28-8']	530.265491	3.4801400000000022	both	mcebio	pluskal_mce_1D1_K5_id
IJJHHDLGGYDXGD-UXBLZVDNSA-N	IJJHHDLGGYDXGD	N#CC(=Cc1ccc[nH]1)c1cc(Cl)c(Cl)cc1	N#C/C(=C\c1ccc[nH]1)c1cc(Cl)c(Cl)cc1	ANI-7	['ANI-7', '931417-26-4', '(alphaZ)-alpha-(3,4-Dichlorophenyl)-1H-pyrrole-2-acrylonitrile', '(Z)-2-(3,4-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile', 'CHEMBL232461', 'AKOS040732436', 'MS-23706', 'HY-117102', 'CS-0063722', 'F94413', 'ANI-7', 'ANI-7', '931417-26-4']	262.006454	4.2762600000000015	negative	mcebio	pluskal_mce_1D1_K5_id
QXRSDHAAWVKZLJ-PVYNADRNSA-N	QXRSDHAAWVKZLJ	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1	C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	Epothilone B	['Epothilone B', 'Patupilone', '152044-54-7', '(-)-Epothilone B', 'Epo B', 'EPO906', 'Epothilon B', 'EPO 906', 'EpoB', 'Patupilone [INN]', 'EPO 906A', 'GNF-PF-193', 'Epithilone b', 'Patupilone (Epothilone B)', 'CHEBI:31550', 'EPO-906', 'UEC0H0URSE', 'EPO-906A', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', 'DTXSID4046862', 'MFCD02101921', 'NCGC00181131-01', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', '7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE', 'Epothilone-B', '(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl)-4,17-dioxabicyclo(14.1.0)heptadecane-5,9-dione', 'Epothilone B (synthetic)', 'UNII-UEC0H0URSE', 'patupilona', 'patupilonum', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', 'Epothilone B, Synthetic', 'Epothilone B(Patupilone)', 'EPOTHILONE B [MI]', 'PATUPILONE [MART.]', 'SCHEMBL3808', 'PATUPILONE [WHO-DD]', 'EPO906A', 'CHEMBL94657', 'CHEBI:94639', 'DTXCID60819918', 'QXRSDHAAWVKZLJ-PVYNADRNSA-N', 'BCPP000100', 'EX-A1244', 'Tox21_112738', 'BDBM50103627', 'LMPK04000041', 'NSC684363', 's1364', 'Patupilone (EPO906, Epothilone B)', 'AKOS015951072', 'CCG-269760', 'CS-0714', 'DB03010', 'NSC-684363', 'NCGC00181131-04', '4,17-Dioxabicyclo(1410)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S,3S,7S,10R,11S,12S,16R)-', '4,17-Dioxabicyclo(1410)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S-(1R*,3R*(E),7R*,10S*,11R*,12R*,16S*))-', 'AC-22614', 'HY-17029', 'CAS-152044-54-7', 'E1378', 'NS00024956', 'F17412', '150322-43-3 pound not389574-19-0', 'A809247', 'BRD-K48935217-001-01-3', 'Q27093987', '(-)-Epothilone B, from Sorangium cellulosum, >=98% (HPLC)', '(1S,3S,7S,10R,11S,12S,16R)-7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-((E)-1-METHYL-2-(2-METHYL-1,3-THIAZOL-4-YL)VINYL)-4,17-DIOXABICYCLO(14.1.0)HEPTADECANE-5,9-DIONE', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', '(1S,3S,7S,10R,11S,12S,16R)-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', '4,17-DIOXABICYCLO(14.1.0)HEPTADECANE-5,9-DIONE, 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-((1E)-1-METHYL-2-(2-METHYL-4-THIAZOLYL)ETHENYL)-, (1S,3S,7S,10R,11S,12S,16R)-', 'Epothilone B (EPO906, Patupilone)', 'EPO 906;Patupilone', 'EPO 906; Patupilone', 'Epothilone B', 'Epothilone B', '152044-54-7']	507.265459	4.3681000000000045	both	mcebio	pluskal_mce_1D1_K5_id
GBOGMAARMMDZGR-TYHYBEHESA-N	GBOGMAARMMDZGR	C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O	C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O	CYTOCHALASIN B	['CYTOCHALASIN B', 'Phomin', '14930-96-2', 'cytochalasin-B', 'CHEBI:23527', 'Cytochalasin B (Phomin)', 'MLS000028816', '3CHI920QS7', 'MFCD00077704', 'NSC-107658', '24-Oxa(14)cytochalasa-6(12),13,21-triene-1,23-dione, 7,20-dihydroxy-16-methyl-10-phenyl-, (7S,13E,16R,20R,21E)-', 'SMR000058787', '(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione', '(4Z,12Z)-19-Benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione', '2H-Oxacyclotetradecino(2,3-d)isoindole-2,18(5H)-dione, 6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-, (3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-', 'C29H37NO5', 'MLS002703001', 'UNII-3CHI920QS7', 'CCRIS 9284', 'NSC107658', 'HSDB 3479', '2H-Oxacyclotetradec(2,3-d)isoindole-2,18(5H)-dione, 16-benzyl-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-, (E,E)-(5S,9R,12aS,13S,15S,15aS,16S,18aS)-', 'EINECS 239-000-2', 'ROTHWEILER', 'BRN 1096207', 'Cytochalasin B from Drechslera dematioidea', 'Opera_ID_1877', 'Spectrum5_001780', 'Cytochalasin beta,helminthosporium dematioideum', 'CYTOCHALASIN B [MI]', 'BSPBio_001600', 'MLS001148651', 'CYTOCHALASIN B [HSDB]', 'CHEMBL411729', 'GTPL5334', 'SCHEMBL20063279', 'BCBcMAP01_000011', 'DTXSID30893482', 'GBOGMAARMMDZGR-TYHYBEHESA-N', 'REGID_for_CID_5311281', 'HMS1361P22', 'HMS1791P22', 'HMS1989P22', 'HMS3402P22', '7(S),20(R)-Dihydroxy-16(R)-methyl-10-phenyl-24-oxa(14)cytochalasa-6(12),13(E),21(E)-triene-1,23-dione', 'BDBM50478403', 'CCG-39777', 'LMPK11000002', 'AKOS025311470', '7,20-Dihydroxy-10-phenyl-5,16-dimethyl-24-oxa-(14)cytochalas-6(12),13,21-trien-23-one', 'IDI1_034070', 'NCGC00163439-01', 'NCGC00163439-02', '(E,E)-(5S,9R,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-2H-oxacyclotetradec(2,3-d)isoindole-2,18(5H)-dione', 'HY-16928', 'CS-0012975', 'NS00011654', 'C19954', 'Cytochalasin B from Helminthosporium dematioideum', 'W-201323', 'Q26998028', 'Cytochalasin B from Drechslera dematioidea, >=97.0% (HPLC)', 'Cytochalasin B from Drechslera dematioidea, >=98% (HPLC), powder', '(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione', '(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-6,7,8,9,10,12a,13,14,15,15a,16,17-Dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione', '(3S,3aS,4S,6S,6aS,7E,10R,14R,15E,181S)-3-benzyl-6,14-dihydroxy-4,10-dimethyl-5-methylene-3,3a,4,5,6,6a,9,10,11,12,13,14-dodecahydro-1H-[1]oxacyclotetradeca[2,3-d]isoindole-1,17(2H)-dione', '11032-95-4', '2H-Oxacyclotetradec(2,3-d)isoindole-2,18(5H)-dione, 16-benzyl-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-, (E)-(5S,9R,12aS,13S,15S,15aS,16aS,18aS)-', '2H-OXACYCLOTETRADECINO(2,3-D)ISOINDOLE-2,18(5H)-DIONE, 16-BENZYL-6,7,8,9,10,12A,13,14,15,15A,16,17-DODECAHYDRO-5,13-DIHYDROXY-9,15-DIMETHYL-14-METHYLENE-, (E,E)-(5R,9R,12AS,13S,15S,15AS,16S,18AS)-', '2H-Oxacyclotetradecino(2,3-d)isoindole-2,18(5H)-dione, 16-benzyl-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-, (E,E)-(5S,9R,12aS,13S,15S,15aS,16S,18aS)-', '2H-OXACYCLOTETRADECINO(2,3-D)ISOINDOLE-2,18(5H)-DIONE, 6,7,8,9,10,12A,13,14,15,15A,16,17-DODECAHYDRO-5,13-DIHYDROXY-9,15-DIMETHYL-14-METHYLENE-16-(PHENYLMETHYL)-, (5R-(3E,5R*,9R*,11E,12AS*,13S*,15S*,15AS*,16S*,18AS*))-', 'CYTOCHALASIN B', 'Cytochalasin B', '14930-96-2']	479.267173	3.437390000000003	positive	mcebio	pluskal_mce_1D1_K5_id
NXNQLECPAXXYTR-LCYFTJDESA-N	NXNQLECPAXXYTR	Cn1cc(C=C2C(=O)Nc3c2nccc3)c2ccccc21	Cn1cc(/C=C2\C(=O)Nc3c2nccc3)c2ccccc21	504433-23-2	['504433-23-2', 'GW 441756', '1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one', 'GW441756', 'GW-441756', '504433-24-3', 'GW441756 hydrochloride', '(Z)-3-((1-methyl-1H-indol-3-yl)methylene)-1H-pyrrolo[3,2-b]pyridin-2(3H)-one', 'CHEMBL176544', '3-((1-Methyl-1H-indol-3-yl)methylene)-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one', 'SCHEMBL5787769', '(3Z)-3-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one', 'CHEBI:92072', 'DTXSID001127130', 'HMS3303P17', 'HMS3305D02', 'HMS3884D22', 'EX-A1842', 'BDBM50142026', 'NSC756236', 's2891', 'AKOS022488649', 'BCP9000748', 'CCG-267200', 'CS-1409', 'NSC-756236', '(Z)-3-((1-methyl-1H-indol-3-yl)methylene)-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one', 'NCGC00161398-07', 'AC-32805', 'AS-16205', 'HY-18314', 'AB01092198-01', 'J-502592', 'BRD-K04146668-001-01-3', '(3Z)-1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one', '3-((1-Methyl-1H-indol-3-yl)methylene)-1H-pyrrolo[3,2-b]pyridin-2(3H)-one', '3-(1-Methyl-1H-indol-3-ylmethylene)-1,3-dihydro-pyrrolo[3,2-b]pyridin-2-one', '3-[1-(1-Methyl-1H-indol-3-yl)-meth-(Z)-ylidene]-1,3-dihydro-pyrrolo[3,2-b]pyridin-2-one', 'MFCD08703104', 'G-190', 'EC-000.2406', '(3Z)-3-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one.', '3-[(Z)-(1-Methyl-1H-indole-3-yl)methylene]-2,3-dihydro-1H-pyrrolo[3,2-b]pyridine-2-one', '504433-23-2', 'GW 441756', '504433-23-2']	275.105862	2.14755	positive	mcebio	pluskal_mce_1D1_K5_id
ANMATWQYLIFGOK-UHFFFAOYSA-N	ANMATWQYLIFGOK	CS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1	CS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1	Iguratimod	['Iguratimod', '123663-49-0', 'N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide', 'Careram', 'Kolbet', 'T-614', 'Iguratimod [INN]', 'Iremod', '4IHY34Y2NV', 'T614', 'DTXSID0048971', '3-Formylamino-7-methylsulfonylamino-6-phenoxy-4H-1-benzopyran-4-one', 'NCGC00181783-02', 'N-[7-methanesulfonamido-4-oxo-6-(phenoxy)chromen-3-yl]formamide', 'N-(7-((Methylsulfonyl)amino)-4-oxo-6-phenoxy-4H-1-benzopyran-3-yl)formamide', 'T 614', 'UNII-4IHY34Y2NV', 'Colvet', 'C17H14N2O6S', 'Iguratimod- Bio-X', 'IGURATIMOD [MI]', 'Iguratimod (JAN/INN)', 'IGURATIMOD [JAN]', 'IGURATIMOD [WHO-DD]', 'SCHEMBL26326', 'GTPL9736', 'CHEMBL2107455', 'DTXCID3028897', 'Iguratimod, >=98% (HPLC)', 'CHEBI:31689', 'ANMATWQYLIFGOK-UHFFFAOYSA-N', 'BCP04206', 'N-[7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide', 'Tox21_113422', 'BDBM50458537', 'MFCD00882374', 's5648', 'AKOS015888743', 'CCG-268349', 'CS-0617', 'DB12233', 'SB16814', 'NCGC00181783-01', 'NCGC00181783-03', 'AS-12959', 'BI164569', 'HY-17009', 'CAS-123663-49-0', 'FT-0654508', 'I0945', 'NS00073197', 'C71931', 'D01146', 'A805134', 'EN300-24433520', 'SR-01000945251', 'J-521483', 'SR-01000945251-1', 'Q13575264', 'Z2681891323', 'N-(3-Formamido-4-oxo-6-phenoxy-4H-chromen-7-yl)methanesulfonamide', 'N-(7-methanesulfonamido-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide', 'N-[7-(Methanesulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl]formamide', 'N-[7-(methanesulfonamido)-4-oxo-6-phenoxy-chromen-3-yl]formamide;Iguratimod', 'Iguratimod', 'Iguratimod', '123663-49-0']	374.057257	1.3105299999999998	negative	mcebio	pluskal_mce_1D1_K6_id
DVRSTRMZTAPMKO-UHFFFAOYSA-N	DVRSTRMZTAPMKO	Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	AMG-47a	['AMG-47a', '882663-88-9', '4-methyl-3-(2-((2-morpholinoethyl)amino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide', '4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide', 'CHEMBL215943', 'AMG-47', '4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide', 'DVRSTRMZTAPMKO-UHFFFAOYSA-N', 'AMG47a', 'SCHEMBL5490450', 'DTXSID40582077', 'EX-A508', 'BCPP000408', 'HMS3244I05', 'HMS3244I06', 'HMS3244J05', 'BCP01962', 'BDBM50194668', 'MFCD09970318', 's2213', 'AKOS027420926', 'BCP9000288', 'CS-4439', 'NCGC00263206-01', 'NCGC00263206-02', 'NCGC00263206-05', 'AC-35449', 'AS-16182', 'HY-18303', 'FT-0700394', 'J-515729', '4-METHYL-3-(2-{[2-(MORPHOLIN-4-YL)ETHYL]AMINO}QUINAZOLIN-6-YL)-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE', 'AMG-47a', 'AMG-47a', '882663-88-9']	535.21951	3.886630000000002	both	mcebio	pluskal_mce_1D1_K6_id
PSPXJPWGVFNGQI-UHFFFAOYSA-N	PSPXJPWGVFNGQI	CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1	CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1	Imidazole ketone erastin	['Imidazole ketone erastin', '1801530-11-9', 'IKE', 'PUN30119', 'Imidazole ketone erastinIKE', 'CHEMBL3629671', '3-(5-(2-(1H-imidazol-1-yl)acetyl)-2-isopropoxyphenyl)-2-((4-(2-(4-chlorophenoxy)acetyl)piperazin-1-yl)methyl)quinazolin-4(3H)-one', 'C35H35ClN6O5', 'SCHEMBL16924899', 'BCP31858', 'BXC53011', 'EX-A3112', 'BDBM50126162', 'NSC819610', 's8877', 'ZB1594', 'AKOS037648788', 'Ferroptosis inducer IKE; PUN-30119', 'NSC-819610', 'AC-35771', 'BS-15620', 'HY-114481', 'CS-0086985', 'D70076', 'IKE; Ferroptosis inducer IKE; PUN30119; PUN-30119; PUN 30119', '2-({4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl}methyl)-3-{5-[2-(imidazol-1-yl)acetyl]-2-isopropoxyphenyl}quinazolin-4-one', '2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-imidazol-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one', 'Imidazole ketone erastin', 'Imidazole ketone erastin', '1801530-11-9']	654.235746	3.876120000000004	both	mcebio	pluskal_mce_1D1_K6_id
KVQOGDQTWWCZFX-UHFFFAOYSA-N	KVQOGDQTWWCZFX	CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1	CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1	GANT61	"['GANT61', '500579-04-4', 'GANT 61', 'GANT-61', ""2,2'-((2-(pyridin-4-yl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(N,N-dimethylaniline)"", 'NSC136476', '2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline', 'GNT61', 'NSC 136476', 'GANT 61(NSC 136476)', 'CHEMBL471728', 'NSC-136476', ""2,2'-[[Dihydro-2-(4-pyridinyl)-1,3(2H,4H)-pyrimidinediyl]bis(methylene)]bis[N,N-dimethylbenzenamine"", 'C27H35N5', 'NCIStruc1_001747', 'NCIStruc2_001814', 'SCHEMBL12831665', 'CHEBI:94276', 'DTXSID50329591', 'EX-A339', 'CHEBI:140908', 'AMY39942', 'BCP08050', 'BDBM50249557', 'CCG-37862', 'HB3394', 'NCGC00014352', 'NCI136476', 'GANT61(NSC 136476)', 'AKOS024457467', 'CS-1528', 'SB19316', 'NCGC00014352-02', 'NCGC00014352-03', 'NCGC00014352-14', 'NCGC00097461-01', 'AC-32720', 'AS-57126', 'HY-13901', 'FT-0715623', 'S8075', 'BRD-K09485525-001-02-1', 'Q27166081', ""(2,2'-[[dihydro-2-(4-pyridinyl)-1,3(2h,4h)-pyrimidinediyl]bis(methylene)]bis(N,N-dimethylbenzenamine))"", ""2,2''-(2-(pyridin-4-yl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene)bis(N,N-dimethylaniline)"", ""2,2'-((Dihydro-2-(4-pyridinyl)-1,3(2H,4H)-pyrimidinediyl)bis(methylene))bis(N,N-dimethyl)-benzenamine"", ""2,2'-(2-(Pyridin-4-yl)-dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene)bis(N,N-dimethylbenzenamine)"", ""2,2'-(2-(pyridin-4-yl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene)bis(N,N-dimethylaniline)"", '2-((3-(2-(dimethylamino)benzyl)-2-(4-pyridinyl)tetrahydro-1(2H)-pyrimidinyl)methyl)-N,N-dimethylaniline', '2-((3-(2-(dimethylamino)benzyl)-2-(pyridin-4-yl)-tetrahydropyrimidin-1(2H)-yl)methyl)-N,N-dimethylbenzenamine', '2-({3-[2-(dimethylamino)benzyl]-2-(pyridin-4-yl)tetrahydropyrimidin-1(2H)-yl}methyl)-N,N-dimethylaniline', '2-[(3-{[2-(DIMETHYLAMINO)PHENYL]METHYL}-2-(PYRIDIN-4-YL)-1,3-DIAZINAN-1-YL)METHYL]-N,N-DIMETHYLANILINE', '2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-(4-pyridyl)hexahydropyrimidin-1-yl]methyl]-N,N-dimethyl-aniline', 'DA-33611', 'A13252', 'GANT61', 'GANT 61', '500579-04-4']"	429.289246	3.694950000000003	missing	mcebio	pluskal_mce_1D1_K6_id
IHIWYQYVBNODSV-KRWDZBQOSA-N	IHIWYQYVBNODSV	CC(C)OC(=O)NC1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1	CC(C)OC(=O)N[C@H]1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1	1029692-15-6	['1029692-15-6', 'LY2452473', 'LY-2452473', 'Isopropyl (2S)-7-Cyano-4-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylcarbamate', 'XKW9MYF94Y', 'OPK-88004', 'TT-701', '(S)-Isopropyl (7-cyano-4-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)carbamate', 'Carbamic acid, N-((2S)-7-cyano-1,2,3,4-tetrahydro-4-(2-pyridinylmethyl)cyclopent(b)indol-2-yl)-, 1-methylethyl ester', 'UNII-XKW9MYF94Y', 'isopropyl (S)-(7-cyano-4-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)carbamate', 'IHIWYQYVBNODSV-KRWDZBQOSA-N', 'SCHEMBL2023681', 'CHEMBL3542265', 'DTXSID50145591', 'MFCD14666518', 'AKOS027386446', 'DB12573', 'MS-26055', 'propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate', 'HY-114530', 'CS-0063375', 'NS00072881', 'A937569', 'Q27293884', '(S)-(7-CYANO-4-((PYRIDIN-2-YL)METHYL)-1,2,3,4-TETRAHYDROCYCLOPENTA(B)INDOL-2-YL)CARBAMIC ACID ISOPROPYL ESTER', '(S)-(7-Cyano-4-pyridin-2-ylmethyl-1,2,3,4-tetrahydro-cyclopenta[b]indol-2-yl)-carbamic acid isopropyl ester', '(S)-Isopropyl(7-cyano-4-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)carbamate', 'Isopropyl (2S)-7-cyano-4-(2-pyridinylmethyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylcarbamate, AldrichCPR', '1029692-15-6', 'LY2452473', '1029692-15-6']	374.174276	2.910820000000001	positive	mcebio	pluskal_mce_1D1_K6_id
BOAPXDSRULBILC-UHFFFAOYSA-N	BOAPXDSRULBILC	Cc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)s1	Cc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)s1	1429192-00-6	['1429192-00-6', 'Retro-2 cycl', '2-(5-methylthiophen-2-yl)-3-phenyl-1,2-dihydroquinazolin-4-one', '2,3-Dihydro-2-(5-methyl-2-thienyl)-3-phenyl-4(1H)-quinazolinone', 'RN 1-001', '2-(5-Methylthiophen-2-yl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one', 'CHEMBL2322644', 'SCHEMBL15558640', 'EX-A2664', 'Retro-2, >=98% (HPLC)', 'AKOS037643482', 'NCGC00370733-05', 'NCGC00370733-07', 'AS-16580', 'HY-114698', 'AM20210028', 'CS-0064117', 'D81087', 'A900656', 'EN300-18181180', 'Z48975275', '4(1H)-Quinazolinone,2,3-dihydro-2-(5-methyl-2-thienyl)-3-phenyl-', '2-(5-methylthiophen-2-yl)-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one', '(+/-)-2-(5-methylthiophen-2-yl)-3-phenyl-2,3-dihydroquinazolin-4(1h)-one', 'Retro-2 cycl;2-(5-methylthiophen-2-yl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one', 'retro-2', '1429192-00-6', 'Retro-2 cycl', '1429192-00-6']	320.098334	3.9022700000000015	positive	mcebio	pluskal_mce_1D1_K6_id
ZTGRWYMPQCQTHD-ONGXEEELSA-N	ZTGRWYMPQCQTHD	CC1C(c2ccccc2)CC(=O)N1CC(N)=O	C[C@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O	E1R	['E1R', '1301211-78-8', '2-[(2S,3R)-2-methyl-5-oxo-3-phenylpyrrolidin-1-yl]acetamide', 'CHEMBL2391147', 'Methylphenylpiracetam', 'SCHEMBL1902449', 'DTXSID601031901', 'BDBM50435302', 'AKOS040732278', 'MS-23335', 'HY-116463', 'CS-0065560', 'Q18388898', '(4r,5s)-2-(5-methyl-2-oxo-4-phenyl-pyrrolidin-1-yl)-acetamide', '(4R,5S)-2-Oxo-4alpha-phenyl-5alpha-methylpyrrolidine-1-acetamide', 'E1R', 'E1R', '1301211-78-8']	232.121178	0.82159	positive	mcebio	pluskal_mce_1D1_K6_id
CSGJIUAIYDKFPC-DABHTEOTSA-N	CSGJIUAIYDKFPC	OCC1OC(Sc2cc(Cl)c(Cl)cc2)C(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O	OC[C@H]1O[C@H](Sc2cc(Cl)c(Cl)cc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O	GB1107	['GB1107', '1978336-61-6', '(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol', 'CHEMBL5181579', '(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol', 'SCHEMBL17963997', '(2R,3R,4S,5R,6R)-2-[(3,4-dichlorophenyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]oxane-3,5-diol', 'BCP31924', 'EX-A6151', 'BDBM50591130', 's8834', 'AKOS040741783', 'MS-29675', 'GB-1107; GB 1107', 'HY-114409', 'CS-0084978', 'A936945', '(2R,3R,4S,5R,6R)-2-((3,4-dichlorophenyl)thio)-6-(hydroxymethyl)-4-(4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3,5-diol', '3,4-dichlorophenyl 3-deoxy-3-{4(3,4,5-trifluorophenyl)-1h-1,2,3-triazol-1-yl}-1-thio-alpha-d-galactopyranoside', 'BKH', 'GB1107', 'GB1107', '1978336-61-6']	521.019067	2.9535700000000014	both	mcebio	pluskal_mce_1D1_K6_id
PFZRXJIYAFANHP-IBGZPJMESA-N	PFZRXJIYAFANHP	O=C(NC(C1CC1)C(F)(F)F)c1cc(-c2c3ncc(-c4ccc(F)cc4)cn3nc2)cs1	O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2c3ncc(-c4ccc(F)cc4)cn3nc2)cs1	ULK-101	['ULK-101', '2443816-45-1', '(S)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-(6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide', 'N-[(1S)-1-Cyclopropyl-2,2,2-trifluoroethyl]-4-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide', 'ULK101', 'CHEMBL4744680', 'SCHEMBL25395801', 'EX-A4693', 's8793', 'AKOS037649333', 'AC-36380', 'BS-18085', 'HY-114490', 'CS-0086355', 'D81172', 'ULK-101', 'ULK-101', '2443816-45-1']	460.098095	4.305640000000002	both	mcebio	pluskal_mce_1D1_K6_id
CYCGGKILBWERDJ-UHFFFAOYSA-N	CYCGGKILBWERDJ	Cc1cc2c(cc1C)n(CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c(NCCCO)n2	Cc1cc2c(cc1C)n(CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c(NCCCO)n2	758679-97-9	['758679-97-9', 'CID-2858522', '1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(2-(3-hydroxypropylamino)-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)ethanone', 'CID2858522', 'CID 2858522', 'CHEMBL374350', 'Z744D8S6JG', 'ML029', '1-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-[2-[(3-hydroxypropyl)amino]-5,6-dimethyl-1H-benzimidazol-1-yl]-ethanone', '1-(3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-(2-((3-hydroxypropyl)amino)-5,6-dimethyl-1H-benzimidazol-1-yl)ethanone', '1-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-(2-(3-hydroxypropylamino)-5,6-dimethyl-1H-benzo(d)imidazol-1-yl)ethanone', 'Ethanone, 1-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-(2-((3-hydroxypropyl)amino)-5,6-dimethyl-1H-benzimidazol-1-yl)-', 'SMR000855725', 'CBMicro_026940', '1-(3, 5-di-tert-butyl-4-hydroxyphenyl)-2-(2-(3-hydroxypropylamino)-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)ethanone', '1-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-[2-[(3-hydroxypropyl)amino]-5,6-dimethyl-1H-benzimidazol-1-yl]ethanone', 'UNII-Z744D8S6JG', '1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]ethanone', 'MLS001362415', 'MLS001362416', 'SCHEMBL1059226', 'CHEMBL-374350', 'CHEBI:93053', 'cid_2858523', 'DTXSID30386304', 'BCP06877', 'BDBM50308020', 'AKOS005746877', 'AB90512', 'CS-1093', 'NCGC00370721-04', 'NCGC00370721-05', 'NCGC00370721-09', 'AC-37084', 'HY-15530', 'F84884', 'CID2858522, >=98% (HPLC)', 'Q27164783', '1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethyl-1-benzimidazolyl]ethanone', '2-(2-(3-Hydroxypropylamino)-5,6-dimethyl-1H-benzo[d]-imidazol-1-yl)-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone', 'STL137695', '1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-{2-[(3-hydroxypropyl)amino]-5,6-dimethyl-1H-benzimidazol-1-yl}ethanone', '1-(4-Hydroxy-3,5-di-tert-butylphenyl)-2-[2-[(3-hydroxypropyl)amino]-5,6-dimethyl-1H-benzoimidazole-1-yl]ethanone', '758679-97-9', 'CID-2858522', '758679-97-9']	465.299142	4.085950000000004	both	mcebio	pluskal_mce_1D1_K6_id
WDGQVCRQXSYPCW-UHFFFAOYSA-N	WDGQVCRQXSYPCW	CN(CCNc1c2ccc(Cl)cc2ncc1)CCNc1c2ccc(Cl)cc2ncc1	CN(CCNc1c2ccc(Cl)cc2ncc1)CCNc1c2ccc(Cl)cc2ncc1	1391426-22-4	"['1391426-22-4', 'Lys01', 'LYS01 free base', 'N1-(7-Chloroquinolin-4-yl)-N2-(2-((7-chloroquinolin-4-yl)amino)ethyl)-N2-methylethane-1,2-diamine', 'N2-(7-chloro-4-quinolinyl)-N1-[2-[(7-chloro-4-quinolinyl)amino]ethyl]-N1-methyl-1,2-ethanediamine', '1391426-22-4 (free base)', ""N-(7-chloroquinolin-4-yl)-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine"", '1,2-Ethanediamine, N2-(7-chloro-4-quinolinyl)-N1-[2-[(7-chloro-4-quinolinyl)amino]ethyl]-N1-methyl-', 'lys05 (free base)', 'CHEMBL4282488', 'SCHEMBL15483264', 'GTPL10320', 'LYS-01; LYS 01', 'BCP18908', 'EX-A1202', 'MFCD28127224', 'AKOS027447180', 'compound 3a [PMID: 30344903]', 'HY-12855', 'TS-08785', 'CS-0012730', 'A16358', ""N,N'-(Methyliminobisethylene)bis(7-chloroquinoline-4-amine)"", '1391426-24-6', 'Lys05', 'Lys01 trihydrochloride', 'Lys05 trihydrochloride', 'Lys01 (trihydrochloride)', ""N-(7-chloroquinolin-4-yl)-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine;trihydrochloride"", 'Lys01 3HCl', 'Lys 05', 'DTXSID901015548', 'BCP20708', 'EX-A6748', 'HY-12855A', 's8369', 'AKOS037515513', 'CCG-270001', 'CS-6358', 'BS-15329', 'C72556', 'Lys01 trihydrochloride;Lys-01 trihydrochloride;Lys 01 trihydrochloride;LYS05; LYS-05', 'N1-(7-Chloroquinolin-4-yl)-N2-(2-((7-chloroquinolin-4-yl)amino)ethyl)-N2-methylethane-1,2-diamine trihydrochloride', '1391426-22-4', 'Lys05', '1391426-24-6']"	439.133051	3.927540000000003	positive	mcebio	pluskal_mce_1D1_K7_id
SLUINPGXGFUMLL-UHFFFAOYSA-N	SLUINPGXGFUMLL	O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1	O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1	Kartogenin	"['Kartogenin', '4727-31-5', ""2-([1,1'-Biphenyl]-4-ylcarbamoyl)benzoic acid"", '2-[(4-phenylphenyl)carbamoyl]benzoic acid', 'N-Biphenyl-4-yl-phthalamic acid', ""Phthalanilic acid, 4'-phenyl-"", ""2-[([1,1'-biphenyl]-4-ylamino)carbonyl]benzoic acid"", '2-(4-Biphenylylcarbamoyl)benzoic acid', 'Q93BBN11CP', '2-((4-Phenylphenyl)carbamoyl)benzoic acid', '2-((Biphenyl-4-yl)carbamoyl)benzoic acid', '2-((4-Biphenylylamino)carbonyl)benzoic acid', '2-(N-(4-Phenylphenyl)carbamoyl)benzoic acid', 'J3.342.662C', ""2-((1,1'-Biphenyl)-4-ylcarbamoyl)benzoic acid"", 'MFCD00560510', ""2-(((1,1'-Biphenyl)-4-ylamino)carbonyl)benzoic acid"", 'KGN', ""Benzoic acid, 2-(((1,1'-biphenyl)-4-ylamino)carbonyl)-"", ""2-[((1,1'-Biphenyl)-4-ylamino)carbonyl]benzoic acid"", ""2-(([1,1'-biphenyl)-4-ylamino)carbonyl)benzoic acid"", 'UNII-Q93BBN11CP', 'CBDivE_009769', 'C20H15NO3', 'Kartogenin (KGN)', '2-(biphenyl-4-ylcarbamoyl)benzoic acid', 'Maybridge3_004725', ""4'-phenylphthalanilic acid"", 'Oprea1_848730', 'MLS006012023', 'SCHEMBL1336628', 'CHEMBL3185782', 'Kartogenin, >=98% (HPLC)', 'DTXSID30385074', 'HMS1444G17', 'BCP09135', 'EX-A1240', 'HB3248', 's7658', 'AKOS001267477', 'CCG-267666', 'CS-3369', 'IDI1_016112', 'NCGC00263694-01', 'NCGC00263694-09', 'AC-31406', 'AM807931', 'AS-16400', 'BP-21555', 'HY-16268', 'SMR004703559', 'FT-0670604', 'EN300-104991', 'SR-01000441500', 'SR-01000441500-1', 'Q27287128', 'Z57127227', ""2-[((1,1'-Biphenyl)-4-ylamino)carbon yl]benzoic acid"", ""2-({[1,1'-BIPHENYL]-4-YL}CARBAMOYL)BENZOIC ACID"", 'STL572934', 'DA-28965', 'Kartogenin', 'Kartogenin', '4727-31-5']"	317.105193	3.434050000000002	both	mcebio	pluskal_mce_1D1_K7_id
HFLMLZKGLUEWBU-UHFFFAOYSA-N	HFLMLZKGLUEWBU	CSc1ccccc1Nc1c2ncnc(NCC3CC3)c2nc(N2CCNCC2)n1	CSc1ccccc1Nc1c2ncnc(NCC3CC3)c2nc(N2CCNCC2)n1	KHK-IN-1	['KHK-IN-1', '1303469-70-6', 'KHK-IN-8', 'CHEMBL2017214', 'N~8~-(Cyclopropylmethyl)-N~4~-[2-(Methylsulfanyl)phenyl]-2-(Piperazin-1-Yl)pyrimido[5,4-D]pyrimidine-4,8-Diamine', '8-N-(cyclopropylmethyl)-4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine', 'N8-(Cyclopropylmethyl)-N4-[2-(methylthio)phenyl]-2-(1-piperazinyl)-pyrimido[5,4-d]pyrimidine-4,8-diamine', 'SCHEMBL19024009', 'BDBM50380246', 'AKOS030260408', 'CS-4606', 'HY-12841', 'TS-07988', 'Q27467594', '1303470-48-5', 'KHK-IN-1 (hydrochloride)', 'KHK-IN-1 hydrochloride', 'VC-0485', 'N8-Cyclopropylmethyl-N4-(2-methylsulfanyl-phenyl)-2-piperazin-1-yl-pyrimido[5,4-d]pyrimidine-4,8-diamine hydrochloride', 'KHK-IN-1hydrochloride', 'KHK-IN-8 hydrochloride', 'HY-12841A', 'CS-4607', 'AS-82393', 'F85228', '8-N-(cyclopropylmethyl)-4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine;hydrochloride', 'N8-(Cyclopropylmethyl)-N4-(2-(methylthio)phenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine hydrochloride', 'KHK-IN-1', 'KHK-IN-1 (hydrochloride)', '1303470-48-5']	422.200114	1.0579299999999998	positive	mcebio	pluskal_mce_1D1_K7_id
LUGQBJDYUPNAQQ-UHFFFAOYSA-N	LUGQBJDYUPNAQQ	Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O	Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O	EML 425	['EML 425', '1675821-32-5', '1,3-Dibenzyl-5-(4-hydroxy-2,6-dimethylbenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione', 'CHEMBL3421961', '5-[(4-Hydroxy-2,6-dimethylphenyl)methylene]-1,3-bis(phenylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione', 'SCHEMBL18632024', 'EX-A3524', 'BDBM50081125', 'AKOS027470241', 'AS-82591', 'HY-110263', 'CS-0033128', '1,3-dibenzyl-5-[(4-hydroxy-2,6-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione', 'EML-425', 'J3.522.187E', 'EML 425', 'EML 425', '1675821-32-5']	440.173607	3.847680000000003	negative	mcebio	pluskal_mce_1D1_K7_id
HGWLTZOMQZIUBW-UHFFFAOYSA-N	HGWLTZOMQZIUBW	Nc1ncc(Cc2ccc(Br)cc2)s1	Nc1ncc(Cc2ccc(Br)cc2)s1	327062-46-4	['327062-46-4', '5-(4-bromobenzyl)-1,3-thiazol-2-amine', 'NS19504', '5-[(4-bromophenyl)methyl]-1,3-thiazol-2-amine', '5-(4-Bromobenzyl)thiazol-2-amine', 'NS 19504', 'CHEMBL3233606', '2-Thiazolamine, 5-[(4-bromophenyl)methyl]-', '3wk9', 'Oprea1_137648', 'SCHEMBL14341905', 'BCP33054', 'CNA06246', 'BDBM50002342', 'MFCD01910159', 'AKOS000122195', 'BS-13920', 'NS-19504', '5-[(4-Bromophenyl)methyl]-2-thiazolamine', 'HY-110153', 'CS-0033014', 'NS 19504;NS-19504', 'EN300-02544', 'E98711', 'Q27465201', 'F2121-0157', 'S0F', 'STL120345', 'DS-016494', 'N-235', '5-[(4-bromophenyl)methyl]-1,3-thiazol-2-amine.', '327062-46-4', 'NS19504', '327062-46-4']	267.966981	2.5885700000000007	positive	mcebio	pluskal_mce_1D1_K7_id
AMLYAMJWYAIXIA-VWNVYAMZSA-N	AMLYAMJWYAIXIA	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C	CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	Cilengitide	['Cilengitide', '188968-51-6', '2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid', 'EMD 121974', 'EMD-121974', 'EMD-12192', 'EMD121974', 'Cyclo(L-arginylglycyl-L-alpha-aspartyl-D-phenylalanyl-N-methyl-L-valyl)', '4EDF46E4GI', 'CHEMBL429876', '2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid', 'cyclo(L-arginylglycyl-L-a-aspartyl-D-phenylalanyl-N-methyl-L-valyl)', 'Cilengitide [USAN:INN]', 'C27H40N8O7', 'UNII-4EDF46E4GI', 'cyclo-(Arg-Gly-Asp-DPhe-NMeVal)', 'NSC-707544', 'Cyclo(L-arginylglycyl-L-aspartyl-D-phenylalanyl-N-methyl-L-valyl)', 'c(RGDfMeV)', 'cyclic-Arg-Gly-Asp-D-Phe(N-methyl)Val', 'CILENGITIDE [MI]', 'CILENGITIDE [INN]', 'Cilengitide (USAN/INN)', 'CILENGITIDE [USAN]', 'CILENGITIDE [MART.]', 'cyclo(arginyl-glycyl-formylaspartyl-N-methylvalyl)', 'SCHEMBL34082', 'CILENGITIDE [WHO-DD]', 'GTPL6597', 'DTXSID9044035', 'AMLYAMJWYAIXIA-VWNVYAMZSA-N', 'CHEBI:177833', 'EX-A1775', 'Cilengitide trifluoroacetic acid salt', 'BDBM50235980', 'NSC774651', 's6387', 'AKOS024257893', 'AKOS030525213', 'CS-1211', 'cyclo(Arg-Gly-Asp-D-Phe-[N-Me]Val)', 'DB11890', 'NSC-774651', 'NCGC00386242-02', 'NCGC00386242-04', 'AC-35857', 'AS-72195', 'HY-16141', 'NS00069654', 'SW220134-1', 'A11657', 'D03497', 'A924615', 'Q1091921', 'CYCLO(L-ARGINYLGLYCYL-L-.ALPHA.-ASPARTYL-D-PHENYLALANYL-N-METHYL-L-VALYL)', '[(2S,5R,8S,11S)-5-BENZYL-11-(3-CARBAMIMIDAMIDOPROPYL)-8-ISOPROPYL-7-METHYL-3,6,9,12,15-PENTAOXO-1,4,7,10,13-PENTAAZACYCLOPENTADECAN-2-YL]ACETIC ACID', '[(2S,5R,8S,11S)-5-benzyl-11-(3-guanidino-propyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13pentaaza-cyclopentadec-2-yl]-acetic acid', '2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid', '2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid', 'Cilengitide', 'Cilengitide', '188968-51-6']	588.301996	-2.2301099999999883	both	mcebio	pluskal_mce_1D1_K7_id
IETKPTYAGKZLKY-UHFFFAOYSA-N	IETKPTYAGKZLKY	Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O	Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O	Balaglitazone	['Balaglitazone', '199113-98-9', 'DRF-2593', 'NN-2344', 'Balaglitazone [INN]', '2,4-Thiazolidinedione, 5-[[4-[(3,4-dihydro-3-methyl-4-oxo-2-quinazolinyl)methoxy]phenyl]methyl]-', 'DRF 2593;NN 2344', '4M1609828O', '5-(p-((3,4-Dihydro-3-methyl-4-oxo-2-quinazolinyl)methoxy)benzyl)-2,4-thiazolidinedione', '5-({4-[(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione', 'Balaglitazone?', '5-(4-((3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)methoxy)benzyl)thiazolidine-2,4-dione', '5-[4-[[3-Methyl-4-oxo-3,4-dihydroquinazolin-2-yl]methoxy]benzyl]thiazolidine-2,4-dione', 'UNII-4M1609828O', '2,4-THIAZOLIDINEDIONE, 5-((4-((3,4-DIHYDRO-3-METHYL-4-OXO-2-QUINAZOLINYL)METHOXY)PHENYL)METHYL)-', 'DRF 2593', 'NN2344', 'NN 2344', 'NNC-61-0645', 'SCHEMBL242011', 'BALAGLITAZONE [WHO-DD]', 'CHEMBL2103991', 'C20H17N3O4S', 'DTXSID30870213', 'IETKPTYAGKZLKY-UHFFFAOYSA-N', 'BCP11371', 'EX-A3756', 'ZHA11398', 'AKOS030526698', 'CS-1441', 'DB12781', 'SB16864', 'NNC-61-2344', 'AS-74629', 'HY-16086', 'DB-065992', 'F84947', 'A856108', 'DRF-2593;NN-2344;NNC-610645', 'Q27260063', '5-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '5-[4-[[-methyl-4-oxo-3,4-dihydroquinazolin-2-yl]methoxy]benzyl]thiazolidine-2,4-dione', '(+-)-5-(p-((3,4-Dihydro-3-methyl-4-oxo-2-quinazolinyl)methoxy)benzyl)-2,4-thiazolidinedione', '(+/-)-5-(p-((3,4-Dihydro-3-methyl-4-oxo-2-quinazolinyl)methoxy)benzyl)-2,4-thiazolidinedione', '2,4-Thiazolidinedione,5-[[4-[(3,4-dihydro-3-methyl-4-oxo-2-quinazolinyl)  methoxy]phenyl]methyl]-', '5-((4-((3-METHYL-4-OXO-3,4-DIHYDRO-2-QUINAZOLINYL)METHOXY)PHENYL)METHYL)THIAZOLIDINE-2,4-DIONE', 'FT-0766930', 'DRF 2593; NN 2344', 'Balaglitazone', 'Balaglitazone', '199113-98-9']	395.093977	2.30624	both	mcebio	pluskal_mce_1D1_K7_id
YHHFKWKMXWRVTJ-XLNRJJMWSA-N	YHHFKWKMXWRVTJ	Clc1cnc(NN=C(c2ccccc2)c2ccccn2)cc1	Clc1cnc(N/N=C(/c2ccccc2)c2ccccn2)cc1	199596-24-2	['199596-24-2', '(Z)-JIB-04', 'JIB-04', '5-Chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)pyridine', 'JIB04', '5-chloro-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]pyridin-2-amine', '(Z)-5-Chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazineyl)pyridine', '5-chloro-2-{2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl}pyridine', '909077-07-2', 'JIB 04', 'Methanone, phenyl-2-pyridinyl-, 2-(5-chloro-2-pyridinyl)hydrazone, (Z,Z)-', 'NSC 693627', '(Z)-1-(5-chloropyridin-2-yl)-2-(phenyl(pyridin-2-yl)methylene)hydrazine', 'JIB-04, NSC 693627', 'Z-JIB-04 (NSC 693627)', 'SCHEMBL17670545', 'SCHEMBL20214000', '5-chloro-2-[(2Z)-2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl]pyridine', 'ZHA59624', 'FD5031', 'NSC735933', 'NSC817125', 'AKOS027338656', 'NSC-735933', 'NSC-817125', 'MS-24482', 'HY-107842', 'CS-0030722', 'S0201', 'EN300-157088', 'EN300-7393421', 'A910278', 'Z1739254109', '5-chloro-2-[(Z)-2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl]pyridine', 'MFCD28347704', 'NSC693627', '199596-24-2', '(Z)-JIB-04', '199596-24-2']	308.082874	3.5044700000000013	positive	mcebio	pluskal_mce_1D1_K7_id
UHQFBTAJFNVZIV-UHFFFAOYSA-N	UHQFBTAJFNVZIV	c1nccc(-c2nc3c(cc(-c4cc5c(cc4)nc(-c4ccncc4)[nH]5)cc3)[nH]2)c1	c1nccc(-c2nc3c(cc(-c4cc5c(cc4)nc(-c4ccncc4)[nH]5)cc3)[nH]2)c1	Ridinilazole	"['Ridinilazole', '308362-25-6', 'Ridinilazole [INN]', 'SMT-19969', 'SMT19969', 'Ridinilazole [USAN]', 'UNII-06DX01190R', 'Ridinilazole [USAN:INN]', '06DX01190R', ""5,5'-Bi-1H-benzimidazole, 2,2'-di-4-pyridinyl-"", ""2,2'-Di(pyridin-4-yl)-1H,1'H-5,5'-bibenzo[d]imidazole"", 'CHEMBL3753858', 'WHO 10075', '2-pyridin-4-yl-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole', ""2,2'-di(pyridin-4-yl)-1H,1'H-5,5'-bi(benzimidazole)"", 'RIDINILAZOLE [WHO-DD]', 'SCHEMBL413723', 'SCHEMBL17867397', 'SCHEMBL19235713', 'GTPL10853', 'DTXSID101028337', 'BDBM50134759', 'MFCD28963972', 'AKOS040742551', 'CS-6591', 'DB15308', 'LX-0216', 'HY-16753', 'D80826', 'Q25102246', ""2,2'-DIPYRIDIN-4-YL-1H,1'H-5,5'-BIBENZIMIDAZOLE"", ""2,2'-BIS(4-PYRIDYL)-3H,3'H-5,5'-BIBENZIMIDAZOLE"", '2-pyridin-4-yl-5-(2-pyridin-4-yl-1H-benzimidazol-5-yl)-1H-benzimidazole', '2-(pyridin-4-yl)-6-[2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]-1H-1,3-benzodiazole', '2-(PYRIDIN-4-YL)-5-[2-(PYRIDIN-4-YL)-1H-1,3-BENZODIAZOL-5-YL]-1H-1,3-BENZODIAZOLE', 'IK7', 'p-Pyben', 'SMT19969SMT19969', 'Ridinilazole', 'Ridinilazole', '308362-25-6']"	388.143645	3.2333	both	mcebio	pluskal_mce_1D1_K7_id
KRVMLPUDAOWOGN-UHFFFAOYSA-N	KRVMLPUDAOWOGN	COc1cc2c(cc1)[nH]cc2C1=CCNCC1	COc1cc2c(cc1)[nH]cc2C1=CCNCC1	66611-26-5	['66611-26-5', '5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole', 'RU 24969', 'RU-24969', 'RU-24,969', '2ISE72RACC', 'CHEMBL18785', '5-Methoxy 3-(1,2,3,6-tetrahydro-4-pyridinyl)1H indole', '5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole', 'KRVMLPUDAOWOGN-UHFFFAOYSA-N', 'NCGC00024867-01', 'Tocris-0912', 'UNII-2ISE72RACC', 'Biomol-NT_000116', 'GTPL23', '74163-68-1', 'BPBio1_000177', 'SCHEMBL2359264', 'BDBM81498', 'CHEBI:92005', 'DTXSID40276045', 'EX-A4097', 'PDSP1_001617', 'PDSP1_001623', 'PDSP2_001601', 'PDSP2_001607', 'AKOS005135871', 'CAS_108028', 'CS-3218', 'NSC_108028', 'NCGC00024867-02', 'HY-16688', 'DB-073775', 'EN300-39806', 'AB00698348-04', 'A914233', 'L001328', 'SR-01000597981', 'U-24969', 'Q7277958', 'SR-01000597981-1', '5-methoxy-3-(1,2,5,6-tetrahydropyrid-4-yl)indole', 'Z385446106', '3-(1,2,3,6-tetrahydropyridin-4-yl)-5-methoxy-1H-indole', '5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridyl)-1h-indole', '5-methoxy-3-(1,2,3,6-tetrahydropyridine-4-yl)-1H-indole', '5-Methoxy-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole', '5-Methoxy-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole(RU-24969)', 'FT-0745673', '66611-26-5', 'RU 24969', '66611-26-5']	228.126263	1.60766	positive	mcebio	pluskal_mce_1D1_K7_id
PRPINYUDVPFIRX-UHFFFAOYSA-N	PRPINYUDVPFIRX	O=C(O)Cc1cccc2ccccc12	O=C(O)Cc1cccc2ccccc12	1-Naphthylacetic acid	['1-Naphthylacetic acid', '86-87-3', '1-NAPHTHALENEACETIC ACID', '2-(Naphthalen-1-Yl)Acetic Acid', 'Naphthalene-1-acetic acid', '1-Naphthalene acetic acid', 'NAPHTHALENEACETIC ACID', 'Phyomone', 'Transplantone', 'Planofix', 'Fruitone N', 'Fruitofix', 'Planofixe', 'Celmone', 'alpha-Naphthylacetic acid', 'Tre-hold', 'Stop-Drop', 'alpha-Naphthaleneacetic acid', 'alpha-NAA', 'Tip-Off', '2-(1-Naphthyl)acetic acid', 'Alphaspra', 'Klingtite', 'Nafusaku', 'Primacol', 'Rhodofix', 'Agronaa', 'Biokor', 'Etifix', 'Pomoxon', 'Stafast', 'Tekkam', 'Vardhak', 'Alman', 'Rasin', 'Liqui-stik', 'Pimacol-Sol', 'Appl-set', 'Rhizopon B', 'naphthalen-1-ylacetic acid', 'Niagara-Stik', 'Nu-Tone', 'NAA', 'Naphthylacetic acid', 'Floramon', 'Hormofix', 'Regenasol', 'Plucker', 'Fruit Fix', '1-Naphthtaleneacetic acid', 'NAPHTHALEN-1-YL-ACETIC ACID', '1-Naphthylessigsaeure', 'Naphyl-1-essigsaeure', 'STIK', 'Caswell No. 589', '1-NAA', '.alpha.-NAA', '2-naphthalen-1-ylacetic acid', '.alpha.-Naphthaleneacetic acid', '1-naphthyl acetic acid', 'Phymone', 'Germon', 'HSDB 2038', 'N 10', 'Stimolante 66f', '.alpha.-Naphthylacetic acid', '26445-01-2', 'NSC 15772', 'EPA Pesticide Chemical Code 056002', 'ANU', '2-(alpha-Naphthyl)ethanoic acid', 'AI3-16113', 'a-naphthaleneacetic acid', '.alpha.-Naphthyleneacetic acid', 'CHEMBL428495', 'DTXSID8020915', 'CHEBI:32918', 'MFCD00004046', 'NSC-15772', '33T7G7757C', 'NCGC00090987-02', 'NCGC00090987-03', 'NLA', '1-Naphthylacetic acid (JAN)', 'DTXCID60915', '(Naphthalen-1-yl)acetic Acid (1-Naphthylacetic Acid)', '1-NAPHTHYLACETIC ACID [JAN]', 'alpha-Naphthyleneacetic acid', 'CAS-86-87-3', 'Naphthaleneacetic acid (VAN)', 'Acide naphtylacetique', 'Acide naphtylacetique [French]', 'Acide naphthylacetique', 'Naphyl-1-essigsaeure [German]', '2-(alpha-Naphthyl)ethanoic aid', 'Acide naphthylacetique [French]', 'Kyselina 1-naftyloctova [Czech]', 'Naphthyl-1-essigsaeure [German]', 'Naphthyl-1-essigsaeure', 'NAA 800', 'Kyselina 1-naftyloctova', 'alpha-Naphthylessigsaeure [German]', 'alpha-Naphthylessigsaeure', 'Acide naphtylacetique [ISO-French]', 'EINECS 201-705-8', 'alpha-naphthyl acetic acid', 'CCRIS 8814', 'UNII-33T7G7757C', '1lrh', 'naphthyl acetic acid', 'NAA (auxin)', 'NAFTAL', 'Fruitone (Salt/Mix)', '(1-naphthyl)acetic acid', '1-naphtalene acetic acid', '2-naphthalyl acetic acid', 'Naphtalene-1-acetic acid', '1-naphthaleneethanoic acid', 'I+/--Naphthylacetic acid', '(naphth-1-yl)acetic acid', 'RAIZON 05', '.alpha.-Naphthylessigsaeure', '2-(1-naphtyl)acetic acid', 'Oprea1_374703', 'SCHEMBL35925', 'WLN: L66J B1VQ', 'MLS001055368', '(Naphthalen-1-yl)acetic acid', '1-Naphthylacetic acid (NAA)', '[3H]-NAA', '1-Naphthaleneacetic acid, 97%', '1-Naphthaleneacetic acid (solid)', 'AMY3378', 'HMS1649K07', 'HMS3039O06', 'HMS3604I22', 'NAPHTHYLACETIC ACID [MART.]', 'NSC15772', 'Tox21_111051', 'Tox21_400007', 'AC-640', 'BDBM50022186', 's9362', '(1-Naphthyl)acetic acid, BSI, ISO', '1-NAPHTHALENEACETIC ACID [MI]', 'AKOS000104252', 'alpha-Naphthaleneacetic acid Free acid', 'Tox21_111051_1', '1-Naphthalene-4-t-acetic acid (9CI)', 'CCG-266475', 'CS-6285', 'DB01750', 'FS-2548', '1-NAPHTHALENEACETIC ACID [INCI]', 'ALPHA-NAPHTHYLACETIC ACID [HSDB]', 's12283', 'NCGC00090987-01', 'NCGC00090987-04', 'NCGC00090987-05', '1-Naphthaleneacetic acid, technical grade', 'HY-18570', 'N 40', 'PD008449', 'SMR000677931', '1-Naphthaleneacetic acid (7CI,8CI,9CI)', '1-NAPHTHALENEACETIC ACID [WHO-DD]', '2-(.ALPHA.-NAPHTHYL)ETHANOIC ACID', '2-(1-naphthyl)acetate;1-Naphthylacetic acid', 'FT-0608129', 'N0005', 'NS00002971', 'EN300-18112', 'D01558', 'N-1420', 'A841863', 'AE-508/13205220', 'Q161660', 'J-610083', 'Z57169437', 'F0020-1890', '1-Naphthaleneacetic acid, PESTANAL(R), analytical standard', 'NAPHAZOLINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', '1-Naphthylacetic acid, 1 mg/mL, BioReagent, plant cell culture tested', '1-Naphthaleneacetic acid, plant cell culture tested, BioReagent, >=95%, crystalline', '3-(3-tert-Butoxycarbonylamino-piperidin-1-yl)-2-methyl-propionicacidmethylester', 'a-naphthylacetic acid', 'naphthalene acetic acid', 'BBL011795', 'STL163395', 'DB-010855', '1-Naphthylacetic acid', '1-Naphthaleneacetic acid', '86-87-3']	186.06808	1.98377	missing	mcebio	pluskal_mce_1D1_K8_id
VWVSBHGCDBMOOT-IIEHVVJPSA-N	VWVSBHGCDBMOOT	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	desoximetasone	['desoximetasone', '382-67-2', 'Desoxymethasone', 'Topicort', 'Desoximetasona', 'Desoximetasonum', 'Topicort LP', 'Desoxymetasone', 'Flubason', 'Desossimetasone', 'Esperson', '17-Deoxydexamethasone', 'HOE-304', '17-Deoxymethansone', '17-Desoximethasone', 'HOE 304', 'Deoxymethasone', '9-Fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', 'A-41-304', 'R-2113', 'CHEBI:691037', 'UNII-4E07GXB7AU', '4E07GXB7AU', 'R 2113', 'DTXSID3045647', 'EINECS 206-845-3', '(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one', 'NSC-759189', 'A 41-304', 'BRN 2228097', '9alpha-fluoro-16alpha-methyl-Delta(1)-corticosterone', 'Desoximetasonum [INN-Latin]', 'J83.644C', 'Desoximetasona [INN-Spanish]', 'MLS000028654', 'MLS001076073', 'DTXCID1025647', '17 Desoxymethasone', '17-Desoxymethasone', 'A-41304', 'Desoximetasone [USAN:USP:INN:BAN]', '(11beta,16alpha)-9-Fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione', 'NSC 759189', '(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'NCGC00023648-03', 'SMR000058856', 'Stiedex', 'Ibaril', '9-Fluoro-11-beta,21-dihydroxy-16-alpha-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-, (11beta,16alpha)-', 'Desoximetasonum (INN-Latin)', '140218-14-0', 'Desoximetasona (INN-Spanish)', 'DESOXIMETASONE (MART.)', 'DESOXIMETASONE [MART.]', 'DESOXIMETASONE (USP-RS)', 'DESOXIMETASONE [USP-RS]', 'A 41304', 'DESOXIMETASONE (USP IMPURITY)', 'DESOXIMETASONE [USP IMPURITY]', 'Desoximetasone (USAN:USP:INN:BAN)', 'DESOXIMETASONE (USP MONOGRAPH)', 'DESOXIMETASONE [USP MONOGRAPH]', 'Deoxydexamethasone', 'Topicort (TN)', 'CAS-382-67-2', 'DEXAMETHASONE IMPURITY F (EP IMPURITY)', 'DEXAMETHASONE IMPURITY F [EP IMPURITY]', 'Desossimetasone [DCIT]', 'Desoximetasone (USP/INN)', 'Desoximetason', 'Topsilon', 'Opera_ID_52', 'Dexamethasone Impurity F', 'DESOXIMETASONE [MI]', 'SCHEMBL4214', 'CHEMBL1766', 'DESOXIMETASONE [INN]', 'DESOXIMETASONE [JAN]', 'DESOXIMETASONE [USAN]', 'MLS001424230', 'DESOXIMETASONE [VANDF]', 'GTPL7067', 'DESOXIMETASONE [WHO-DD]', 'D07AC03', 'D07XC02', 'HMS2052C15', 'HMS2236H07', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-, (11.beta.,16.alpha.)-', 'DESOXIMETASONE [ORANGE BOOK]', 'Tox21_110889', 'BDBM50103622', 'MFCD00083301', 's5685', 'AKOS030254657', 'Tox21_110889_1', 'CCG-101120', 'DB00547', 'NC00370', 'NCGC00023648-04', 'AS-15787', 'HY-17570', 'D5515', 'NS00008529', 'D03697', 'T72402', 'EN300-19737593', 'Q385370', 'Q-200938', '9alpha-fluoro-11beta,21-dihydroxy-16alpha-methyl-1.4-pregnadiene-3,20-dione', '(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '(1S,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', 'desoximetasone', 'Desoximetasone', '382-67-2']	376.204988	2.780800000000001	both	mcebio	pluskal_mce_1D1_K8_id
NCKLQXXBRWCYMA-FQEVSTJZSA-N	NCKLQXXBRWCYMA	CCC1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2c1cn[nH]2	CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2c1cn[nH]2	BRD0705	['BRD0705', '2056261-41-5', 'CHEMBL4438334', '(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one', '(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one', '6VL', 'BRD 0705', 'SCHEMBL16479121', 'BRD-0705', 'BRD0705?', 'EX-A4670', 'BDBM50508889', 'NSC825522', 's9638', 'AKOS040732654', 'NSC-825522', 'BB165726', 'MS-24757', 'HY-116830', 'CS-0066622', 'BRD0705', 'BRD0705', '2056261-41-5']	321.184112	3.684470000000002	both	mcebio	pluskal_mce_1D1_K8_id
RGOVYLWUIBMPGK-UHFFFAOYSA-N	RGOVYLWUIBMPGK	CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1	CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1	NONIVAMIDE	['NONIVAMIDE', '2444-46-4', 'N-Vanillylnonanamide', 'Pseudocapsaicin', 'Pelargonic acid vanillylamide', 'N-Vanillylnonamide', 'N-(4-Hydroxy-3-methoxybenzyl)nonanamide', 'N-Vanillylpelargonamide', 'Nonanoic acid vanillylamide', 'N-Nonanoyl vanillylamide', 'Vanillyl pelargonic amide', 'Vanillyl-N-nonylamide', 'Pelargonyl vanillylamide', 'Hydroxymethoxybenzyl pelargonamide', 'Nonylic acid vanillylamide', 'Vanillyl n-nonoylamide', 'Nonanamide, N-vanillyl-', 'Nonanoyl vanillylamide', 'FEMA No. 2787', 'Nonivamide [INN]', 'Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-', 'Nonivamidum', 'Nonylvanylamide', 'Hansaplast', 'Nonivamida', 'desmethyldihydrocapsaicin', 'NSC 172795', 'Nonanoyl 4-hydroxy-3-methoxybenzylamide', 'N-Vanillylnonanoamide', 'PAVA', 'Vanillyl n-Nonylamide', 'Nonylic acid vanillyamide', 'N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide', 'Nonivamidum [INN-Latin]', 'vanillylnonanamide', 'Nonivamida [INN-Spanish]', 'EINECS 219-484-1', 'NSC-172795', 'UNII-S846B891OR', 'BRN 2144300', 'N-vanillyl nonanamide', 'CHEBI:46936', 'S846B891OR', 'AH-23491X', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)nonanamide', 'N-((Hydroxy-3-methoxyphenyl)methyl)4-nonanamide', 'CHEMBL75124', 'DTXSID1034769', 'Nonivamide (INN)', 'Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-', 'NCGC00016089-05', 'Nonivamidum (INN-Latin)', 'Nonivamida (INN-Spanish)', 'NONIVAMIDE (MART.)', 'NONIVAMIDE [MART.]', 'DTXCID9014769', 'vanillylnonamide', 'Capsaicin synthetic', 'CAS-2444-46-4', '8-Nordihydrocapsaicin', 'N-vanillyl-nonanamide', 'Nonanoylvanillyl Amide', 'Capsaicin (Synthetic)', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-Nonanamide', 'N-[(4-Hydroxy-3-methoxyphenyl)methyl]-Nonanamide', 'N-Nonylvanylamide', 'Nonivamide; Pseudocapsaicin; PAVA; Pelargonic acid vallinylamide; Vanillyl N-nonylamide', 'PAVA spray', 'Hansaplast (TN)', 'Nonylic vanillamide', 'Synthetic capsaicin', 'Nonoyl vanillylamide', 'PSVA', 'Spectrum_000311', 'Pelargonoyl vanillylamide', 'SpecPlus_000799', 'N-Pelargonylvanillylamide', 'Spectrum2_001091', 'Spectrum4_000916', 'Spectrum5_001853', 'Lopac-V-9130', 'N-Vanillylnonanamide, 8CI', 'NONIVAMIDE [WHO-DD]', 'Lopac0_001218', 'SCHEMBL81939', 'KBioGR_001412', 'KBioSS_000791', 'MLS002153373', 'DivK1c_006895', 'SPECTRUM2300192', 'SPBio_001162', 'N-Pelargonic Acid Vanillylamide', 'FEMA 2787', 'KBio1_001839', 'KBio2_000791', 'KBio2_003359', 'KBio2_005927', 'HH 50', 'HMS2234E23', 'HMS3374K02', 'HMS3885C14', 'Pharmakon1600-01506172', 'Tox21_110302', 'Tox21_301218', 'BDBM50044767', 'CCG-39764', 'MFCD00017286', 'NSC172795', 'NSC760391', 's3935', 'AKOS001719931', 'N-Vanillylnonanamide, >=97%, powder', 'Tox21_110302_1', 'AC-4807', 'DB11324', 'NSC-760391', 'N-Vanillylnonanamide, analytical standard', 'NCGC00016089-01', 'NCGC00016089-02', 'NCGC00016089-03', 'NCGC00016089-04', 'NCGC00016089-06', 'NCGC00094463-01', 'NCGC00094463-02', 'NCGC00094463-03', 'NCGC00094463-04', 'NCGC00255553-01', 'AS-13519', 'HY-17568', 'SMR001230764', 'N-(4-Hydroxy-3-methoxybenzyl)nonanamide #', 'NONIVAMIDE (CONSTITUENT OF CAPSICUM)', 'EU-0101218', 'FT-0603609', 'FT-0623446', 'M0900', 'Nonanamide, N-(4-hydroxy-3-methoxybenzyl)-', 'NS00002166', '4-Hydroxy-3-methoxy-N-(1-oxononyl)-Benzamide', 'D08282', 'V 9130', 'V-3000', 'AB00053157_06', 'EN300-1692889', 'HYDROXYMETHOXYBENZYL PELARGONAMIDE [INCI]', 'A817309', 'N-NONANOYL-4-HYDROXY-3-METHOXYBENZYL-AMIDE', 'NONIVAMIDE (CONSTITUENT OF CAPSICUM) [DSC]', 'Q420228', 'SR-01000076196', 'SR-01000076196-1', 'N-[(4-Hydroxy-3-methoxyphenyl)methyl]nonanamide, 9CI', 'Z373586944', 'N-NONANOYL-4-HYDROXY-3-METHOXYBENZYL-AMIDE [FHFI]', 'Nonivamide, European Pharmacopoeia (EP) Reference Standard', 'capscaisin', 'Nonanoylvanilylamide', 'nonylicacidvanillylamide', 'ALBB-025790', '8-Methyl-N-vanillyl-trans-B-nonenamide', 'n-((4-hydroxy-3-methoxyphenyl)methyl)-nonanamid', 'Nonanamide, N-((4-hydroxy-3-methoxyphenyl)meth', 'N-(4-Hydroxy-3-methoxybenzyl)nonanamide, N-Vanillylpelargonamide, Nonanoic acid vanillylamide, Nonylvanylamide, Pelargonic acid vanillylamide', 'Pelargonic acid vanillylamide; Nonanoic acid vanillylamide; Pseudocapsaicin', 'NONIVAMIDE', 'Nonivamide', '2444-46-4']	293.199094	2.788070000000001	positive	mcebio	pluskal_mce_1D1_K8_id
WYQPLTPSGFELIB-JTQPXKBDSA-N	WYQPLTPSGFELIB	CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	difluprednate	"['difluprednate', '23674-86-4', 'Durezol', 'DFBA', 'Myser', 'Difluprednato', 'Difluprednatum', 'Epitopic', 'CM 9155', 'UNII-S8A06QG2QE', 'Difluoroprednisolone butyrate acetate', '[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate', 'S8A06QG2QE', 'W 6309', 'DTXSID0046773', 'EINECS 245-815-4', 'W-6309', 'Difluprednatum [INN-Latin]', 'Difluprednato [INN-Spanish]', 'MLS000028663', 'DTXCID8026773', 'CHEBI:31485', 'MFCD00214273', '6alpha,9-Difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate 17-butyrate', '6-alpha,9-alpha-Difluoroprednisolone 17-butyrate 21-acetate', 'SMR000058924', 'Difluprednatum (INN-Latin)', 'Difluprednato (INN-Spanish)', '(6alpha,11beta)-21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dion', '21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione (6alpha,11beta)-', 'DIFLUPREDNATE (MART.)', 'DIFLUPREDNATE [MART.]', '6alpha-9-Difluoroprednisolone 21-acetate 17-butyrate', '6ALPHA,9ALPHA-DIFLUOROPREDNISOLONE 21-ACETATE 17-BUTYRATE', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)-, (6alpha,11beta)-', 'Pregna-1,4-diene-3,20-dione, 6-alpha,9-difluoro-11-beta,17,21-trihydroxy-, 21-acetate, 17-butyrate', 'Durezol (TN)', 'Difluprednate [USAN:INN:JAN]', 'NCGC00168749-01', 'Difluprednate Ophthalmic', 'Opera_ID_1287', 'DIFLUPREDNATE [MI]', 'DIFLUPREDNATE [INN]', 'DIFLUPREDNATE [JAN]', 'SCHEMBL4580', 'DIFLUPREDNATE [USAN]', 'DIFLUPREDNATE [VANDF]', 'MLS001148580', 'MLS001333701', 'st60-1', 'DIFLUPREDNATE [WHO-DD]', 'GTPL7474', 'CHEMBL1201749', 'Difluprednate (JAN/USAN/INN)', 'Difluprednate Ophthalmic Emulsion', 'D07AC19', 'WYQPLTPSGFELIB-JTQPXKBDSA-N', 'HMS2231D18', 'DIFLUPREDNATE [ORANGE BOOK]', '(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetoxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl butyrate', 'Tox21_112628', 's4095', 'AKOS027326853', 'CCG-269762', 'DB06781', 'AS-15800', 'HY-17569', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)-, (6.alpha.,11.beta.)-', 'CAS-23674-86-4', 'D5579', 'NS00050777', 'D01266', 'AB00383058_10', 'EN300-7378069', 'A932746', 'Q736113', 'SR-01000000265', 'Q-101389', 'SR-01000000265-4', '6 alpha-9-difluoroprednisolone 21-acetate 17-butyrate', '6 alpha ,9 alpha -Difluoroprednisolone 21-acetate 17-butyrate', '6alpha,9alpha-Difluoroprednisolone 21-acetate 17-butyrate, >=98%', '""MLS001148580-01!6ALPHA,9ALPHA-DIFLUOROPREDNISOLONE 21-ACETATE 17-BUTYRATE""', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate', '(1R,3aS,3bS,5S,9aS,9bR,10S,11aS)-1-[2-(acetyloxy)acetyl]-5,9b-difluoro-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate', 'Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)-, (6a,11b)-', 'ACT03289', 'difluprednate', 'Difluprednate', '23674-86-4']"	508.22726	3.5195000000000025	both	mcebio	pluskal_mce_1D1_K8_id
ZGTYTFYRCIRWBL-HYVNUMGLSA-N	ZGTYTFYRCIRWBL	COc1cc2c(cc1)n(C(=O)C1CC(C)CCC1C(C)C)c(=O)n2CCN	COc1cc2c(cc1)n(C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c(=O)n2CCN	947257-66-1	['947257-66-1', 'D-3263', 'D-3263 free base', 'D-3263 (free base)', '70FBL3TX3E', '3-(2-aminoethyl)-1-((1R,2S,5R)-2-isopropyl-5-methylcyclohexanecarbonyl)-5-methoxy-1H-benzo[d]imidazol-2(3H)-one', '2H-Benzimidazol-2-one, 3-(2-aminoethyl)-1,3-dihydro-5-methoxy-1-(((1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl)carbonyl)-', '3-(2-Aminoethyl)-1-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanecarbonyl)-5-methoxy-benzimidazol-2-one', '3-(2-aminoethyl)-5-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]benzimidazol-2-one', 'UNII-70FBL3TX3E', 'SCHEMBL10155324', 'D 3263 [WHO-DD]', 'AKOS030525241', 'CS-6827', 'HY-16162', '3-(2-aminoethyl)-5-methoxy-1-[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanecarbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'D-195', '3-(2-aminoethyl)-5-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]benzimidazol-2-one; hydrochloride.', '1008763-54-9', 'D-3263 (hydrochloride)', 'D-3263 hydrochloride', 'D3263  HCl salt', 'R82GTC01OB', 'EC D-3263 HCl', 'UNII-R82GTC01OB', '3-(2-Amino-ethyl)-1(R)-((2(S)-isopropyl-5(R)-methyl cyclohexanecarbonyl))-5-methoxy-1,3-dihydro-benzoimidazol-2-one hydrochloride', '3-(2-aminoethyl)-5-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]benzimidazol-2-one;hydrochloride', 'D3263 HCl', 'HY-16162A', 'CS-5891', 'MS-27060', 'F85439', '3-(2-aminoethyl)-1-((1R,2S,5R)-2-isopropyl-5-methylcyclohexane-1-carbonyl)-5-methoxy-1,3-dihydro-2H-benzo[d]imidazol-2-one HCl', '947257-66-1', 'D-3263 (hydrochloride)', '1008763-54-9']	373.236542	3.1279600000000007	positive	mcebio	pluskal_mce_1D1_K8_id
PIEUQSKUWLMALL-RPRGIWPCSA-N	PIEUQSKUWLMALL	CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)no2)cc1	CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1	NCGC00378997-05	['NCGC00378997-05', 'NCGC00378997-07', 'FK 463', '208538-73-2', 'Micafungin (sodium)', 'Micafunginsodium', 'CS-1504', 'HY-16321', '1-[(4R,5R)-4,5-Dihydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]pneumocandin A0 sodium salt', 'FK 463 (sodium)', 'NCGC00378997-05', 'Micafungin (sodium)', '208538-73-2']	1269.438351	-6.158690000000021	both	mcebio	pluskal_mce_1D1_K8_id
GXALXAKNHIROPE-UHFFFAOYSA-N	GXALXAKNHIROPE	O=C(O)CC1CCC(c2ccc(-c3ncc(Nc4cnc(C(F)(F)F)cc4)cc3)cc2)CC1	O=C(O)CC1CCC(c2ccc(-c3ncc(Nc4cnc(C(F)(F)F)cc4)cc3)cc2)CC1	Pradigastat	['Pradigastat', 'LCQ-908', '956136-95-1', 'LCQ908', 'Pradigastat free acid', 'Pradigastat [USAN:INN]', 'UNII-2U23G6VNUZ', '2U23G6VNUZ', 'LCQ 908NXA', 'LCQ-908NXA', 'LCQ908-NXA', 'LCQ-908-NXA', 'LCQ 908', 'Lcq908 - dgat-1-inhibitor', '956136-95-1 (free acid)', 'Pradigastat (USAN)', 'PRADIGASTAT [USAN]', '2-((1s,4s)-4-(4-(5-((6-(trifluoromethyl)pyridin-3-yl)amino)pyridin-2-yl)phenyl)cyclohexyl)acetic acid', '2-(trans-4-(4-(5-((6-(Trifluoromethyl)pyridin-3-yl)amino)pyridin-2-yl)phenyl)cyclohexyl)acetic acid', '2-[4-[4-[5-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyridin-2-yl]phenyl]cyclohexyl]acetic acid', 'Pradigastat [INN]', '2-{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetic acid', 'SCHEMBL180536', 'GTPL7830', 'SCHEMBL1289309', 'CHEMBL2364624', 'SCHEMBL16104874', 'SCHEMBL18286769', 'GXALXAKNHIROPE-QAQDUYKDSA-M', 'GXALXAKNHIROPE-QAQDUYKDSA-N', 'DTXSID401026085', 'BCP21089', 'LCQ908; LCQ 908; Pradigastat', 'BDBM50502586', 'AKOS027338695', 'CS-1222', 'DB12866', 'SB16971', 'NCGC00378933-01', 'NCGC00378933-02', 'HY-16278', 'MS-28300', 'NS00073653', 'D10664', 'A900338', 'Q27088438', '(4-{4-[5-(6-Trifluoromethyl-pyridin-3-ylamino)-pyridin-2-yl]-phenyl}-cyclohexyl)-acetic acid', '2-((1R,4r)-4-(4-(5-((6-(trifluoromethyl)pyridin-3-yl)amino)pyridin-2-yl)phenyl)cyclohexyl)acetic acid', 'CYCLOHEXANEACETIC ACID, 4-(4-(5-((6-(TRIFLUOROMETHYL)-3-PYRIDINYL)AMINO)-2-PYRIDINYL)PHENYL)-, TRANS-', 'LCQ-908; trans-4-[4-[5-[[6-(Trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexaneacetic acid;LCQ-908', 'trans-4-[4-[5-[[6-(Trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexaneacetic acid', 'DB-125833', 'Pradigastat', 'Pradigastat', '956136-95-1']	455.182062	5.403840000000004	both	mcebio	pluskal_mce_1D1_K8_id
RMYZIRFUCOMQRH-UHFFFAOYSA-N	RMYZIRFUCOMQRH	O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2	O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2	MK-0557	"['MK-0557', '328232-95-7', 'MK0557', 'MK 0557', 'MK 0557 - Bio-X', 'CHEMBL595573', ""spiro(cyclohexane-1,3'(1'H)-furo(3,4-C)pyridine)-4-carboxamide, N-(1-(2-fluorophenyl)-1h-pyrazol-3-yl)-1'-oxo-, trans-"", 'HVE36P8422', ""(1s,4s)-N-(1-(2-fluorophenyl)-1H-pyrazol-3-yl)-1'-oxo-1'H-spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-4-carboxamide"", 'UNII-HVE36P8422', 'SCHEMBL742899', 'SCHEMBL742900', 'CHEMBL4591460', 'SCHEMBL12674643', 'SCHEMBL13465189', 'BCP19822', 'EX-A1270', 'EX-A1636', 'BDBM50304300', 'CS-6367', 'DB12168', 'MK-0557;MK 0557', 'AC-35453', 'HY-15411', 'MS-26961', ""N-[1-(2-fluorophenyl)pyrazol-3-yl]-1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-carboxamide"", ""trans-N-(1-(2-Fluorophenyl)-3-pyrazolyl)-3-oxospiro(6-azaisobenzofuran-1(3H),1'-cyclohexane)-4'-carboxamide"", 'NS00072599', 'EN300-19854531', 'Q27280118', 'Z3294900677', ""(1r,4r)-N-[1-(2-fluorophenyl)-1H-pyrazol-3-yl]-1'-oxo-1'H-spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-4-carboxamide"", '935765-76-7', ""Spiro(cyclohexane-1,3'(1'H)-furo(3,4-c)pyridine)-4-carboxamide,  N-(1-(2-fluorophenyl)-1H-pyrazol-3-yl)-3'a,6',7',7'a-tetrahydro-1'-oxo-, (1alpha,4beta)-"", ""trans-N-[1-(2-fluorophenyl)-3-pyrazolyl]-3-oxospiro[6-azaisobenzofuran-1(3H),1''-cyclohexane]-4''-carboxamide"", 'N-[1-(2-Fluorophenyl)-1H-pyrazole-3-yl]-4,4beta-(3,4-pyridinediylcarbonyloxy)cyclohexane-1alpha-carboxamide', 'MK-0557', 'MK-0557', '328232-95-7']"	406.144119	2.920960000000001	both	mcebio	pluskal_mce_1D1_K8_id
ZZZQXCUPAJFVBN-UHFFFAOYSA-N	ZZZQXCUPAJFVBN	CC(C)c1nc(N)nc(-c2ccc(F)c3ccccc23)c1	CC(C)c1nc(N)nc(-c2ccc(F)c3ccccc23)c1	199864-87-4	['199864-87-4', 'RS-127445', '4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine', 'RS 127445', '2-Pyrimidinamine, 4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)-', '4-(4-fluoronaphthalen-1-yl)-6-propan-2-ylpyrimidin-2-amine', '2-Amino-4-(4-fluoronaphth-1-yl)-6-isopropylpyrimidine', '0JAU3P8OBM', 'RS127445', 'CHEMBL473186', 'MT500', 'C17H16FN3', 'UNII-0JAU3P8OBM', 'RS-127,445', 'MT-500', 'GTPL188', 'SCHEMBL375979', '4-(4-Fluoro-1-naphthyl)-6-isopropylpyrimidin-2-amine', 'DTXSID60941960', 'ZZZQXCUPAJFVBN-UHFFFAOYSA-N', 'BCPP000085', 'HMS3651H11', 'HMS3884P14', 'BCP02714', 'BDBM50249134', 'HY-15419A', 's2698', 'AKOS016007881', 'BR43394', 'CCG-267254', 'SB19507', 'NCGC00386190-05', 'BS-15785', 'CS-0021362', 'SW219736-1', 'D88196', 'Q44804', 'RS-127445-190', 'L000524', 'J-012919', '2-Amino-4-(4-fluoronaphth-1-yl)-6-isopropyl-pyrimidine', 'Pyrimidine, 2-amino-4-(4-fluoronaphth-1-yl)-6-isopropyl-', 'RS 127445;RS127445;MT-500;MT 500;MT500', '2-AMINO-4-(4-FLUORONAPHTHYL-1-YL)-6-ISOPROPYLPYRIMIDINE', '4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine', 'MT 500', '4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine hydrochloride;RS-127,445', '199864-86-3', 'RS-127445 (hydrochloride)', '4-(4-Fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine hydrochloride', 'RS-127445 hydrochloride', 'RS 127445 hydrochloride', '4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine hydrochloride', '2-Pyrimidinamine, 4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)-, hydrochloride (1:1)', '4-(4-fluoronaphthalen-1-yl)-6-propan-2-ylpyrimidin-2-amine;hydrochloride', 'rs127445 hydrochloride', 'SCHEMBL5746097', 'AMY41989', 'EX-A3482', '4-(4-Fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-aminehydrochloride', 'AKOS015844705', 'CS-0852', 'AC-36421', 'AS-75842', 'BR165563', 'HY-15419', 'FT-0674473', 'R0221', 'C73789', 'RS-127445 hydrochloride, >=98% (HPLC), powder', '4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine hcl', '4-(4-Fluoro-1-naphthalenyl)-6-(1-methyl ethyl)-2-pyrimidinamine hydrochloride', '4-(4-FLUORO-1-NAPHTHALENYL)-6-(1-METHYLETHYL)-2-PYRIMIDINAMINE HYDROCHLORIDE(Hydrochloride form)', '199864-87-4', 'RS-127445 (hydrochloride)', '199864-86-3']	281.132826	2.897740000000001	positive	mcebio	pluskal_mce_1D1_K8_id
QHPKKGUGRGRSGA-UHFFFAOYSA-N	QHPKKGUGRGRSGA	NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1	NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1	DB07268	['DB07268', '929007-72-7', '2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-yl)amino)benzamide', 'DB-07268', '2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE', 'MU563H6ION', 'CHEBI:40332', '4-(2-carbamoylanilino)-2-(3-hydroxyanilino)pyrimidine', '2-((2-(3-Hydroxyanilino)pyrimidin-4-yl)amino)benzamide', 'Benzamide, 2-((2-((3-hydroxyphenyl)amino)-4-pyrimidinyl)amino)-', '2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzamide', '4-anilinopyrimidine 2b', '2no3', 'UNII-MU563H6ION', 'CHEMBL242237', 'SCHEMBL23752349', 'BDBM15978', 'BCP16456', 'EX-A2356', 'MFCD26960941', 's6740', 'AKOS027439962', 'CS-1562', 'NCGC00378943-01', 'NCGC00378943-02', 'AC-36040', 'AS-56032', 'DB 07268', 'HY-15737', 'NS00071188', 'N11417', 'A903068', 'Q27096495', '2-(4-(3-hydroxyphenylamino)pyrimidin-2-ylamino)benzamide', 'DB07268', 'DB07268', '929007-72-7']	321.122575	0.7287399999999997	both	mcebio	pluskal_mce_1D1_K9_id
IIQUYGWWHIHOCF-UHFFFAOYSA-N	IIQUYGWWHIHOCF	O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1	O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1	GNF-5	['GNF-5', '778277-15-9', 'N-(2-Hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide', 'GNF 5', 'GNF5', 'N-(2-hydroxyethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide', '3ZUA56XMQQ', 'CHEMBL1257423', 'N-(2-hydroxyethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide', 'N-(2-Hydroxyethyl)-3-[6-[[4-(trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]benzamide', 'Benzamide, N-(2-hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)-', 'UNII-3ZUA56XMQQ', 'N-(2-hydroxyethyl)-3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide', 'Abl Inhibitor III', 'Bcr-abl Inhibitor III', 'MLS003230941', 'SCHEMBL924071', 'GTPL8065', 'EX-A312', 'HMS3653H13', 'HMS3744C21', 'BCP08970', 'BDBM50328152', 'MFCD16877246', 's7526', 'AKOS022179178', 'AM85912', 'CCG-268867', 'CS-1811', 'SB19394', 'GNF-5, >=98% (HPLC)', 'NCGC00351432-08', 'NCGC00351432-12', 'AC-32986', 'BS-17616', 'DA-33596', 'HY-15738', 'SMR001913506', 'SW219191-1', 'EN300-251361', 'Q27077826', 'Z2037279435', 'FT-0700364', 'GNF-5', 'GNF-5', '778277-15-9']	418.125275	1.84954	both	mcebio	pluskal_mce_1D1_K9_id
HUFOZJXAKZVRNJ-UHFFFAOYSA-N	HUFOZJXAKZVRNJ	C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1	C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1	Rociletinib	['Rociletinib', '1374640-70-6', 'CO-1686', 'AVL-301', 'CNX-419', 'N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide', 'CO-1686 (AVL-301)', 'Rociletinib (CO-1686)', 'CS-1631', '72AH61702G', 'N-(3-((2-((4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)prop-2-enamide', 'Rociletinib (CO-1686, AVL-301)', 'N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide', 'Rociletinib [USAN:INN]', 'CO 1686', 'UNII-72AH61702G', 'N-(3-{[2-{[4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide', 'CO1686', 'Rociletinib [USAN]', 'ROCILETINIB [INN]', 'CO-1686(Rociletinib)', 'Rociletinib (USAN/INN)', 'Rociletinib; CO-1686', 'ROCILETINIB [WHO-DD]', 'GTPL7966', 'SCHEMBL4177736', 'CHEMBL3545308', 'AMY9218', 'EX-A228', 'HUFOZJXAKZVRNJ-UHFFFAOYSA-N', 'BDBM149404', 'DTXSID801025958', 'HMS3653G08', 'BCP07085', 'MFCD26793864', 'NSC779405', 'NSC783605', 'NSC800872', 's7284', 'AKOS025401943', 'AKOS032949985', 'CCG-270031', 'DB11907', 'NSC-779405', 'NSC-783605', 'NSC-800872', 'SB16488', 'NCGC00386293-08', 'AC-27467', 'AS-17009', 'HY-15729', 'US8975249, I-4', 'FT-0696686', 'NS00073137', 'SW219475-1', 'D10858', 'Q27088606', '2-PROPENAMIDE, N-(3-((2-((4-(4-ACETYL-1-PIPERAZINYL)-2-METHOXYPHENYL)AMINO)-5-(TRIFLUOROMETHYL)-4-PYRIMIDINYL)AMINO)PHENYL)-', 'N-[3-[[2-[[4-(4-Acetyl-1-piperazinyl)-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-2-propenamide', 'DA-34963', '1446700-26-0', 'Rociletinib hydrobromide', 'CO-1686 hydrobromide', 'CNX-419 hydrobroMide', 'CO-1686 (hydrobromide)', 'CV4XAQ7MUV', 'N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;hydrobromide', '2-Propenamide, N-(3-((2-((4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)amino)phenyl)-, hydrobromide (1:1)', '2-Propenamide, N-[3-[[2-[[4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-, hydrobromide (1:1)', 'AVL-301 hydrobromide', 'UNII-CV4XAQ7MUV', 'CO 1686 hydrobromide', 'CO-1686 HBr', 'BCP28816', 'EX-A1584', 'HY-15729A', 'CS-5247', 'SB16489', 'AC-35752', 'MS-30890', 'F85320', 'A921085', 'CO-1686 HBr salt,Rociletinib HBr salt; AVL-301 HBr salt, CNX-419 HBr salt', 'CO-1686 (hydrobromide); AVL-301 hydrobromide; CNX-419 hydrobromide', 'Rociletinib', 'Rociletinib hydrobromide', '1446700-26-0']	555.220572	1.98342	positive	mcebio	pluskal_mce_1D1_K9_id
RTKIYFITIVXBLE-QEQCGCAPSA-N	RTKIYFITIVXBLE	CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1	CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1	trichostatin A	['trichostatin A', '58880-19-6', 'TSA', 'Trichostatin A (TSA)', 'Trichostatin', '(2E,4E,6R)-7-[4-(Dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide', 'Antibiotic A-300', '(R)-Trichostatin A', 'CHEBI:46024', 'C17H22N2O3', '(R,2E,4E)-7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide', 'GNF-PF-1011', '3X2S926L3Z', '58880-19-6 (R-isomer)', '2,4-Heptadienamide, 7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-', '7-(4-(Dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide', 'MFCD03848392', 'A-300-I', '(2E,4E,6R)-7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide', '[R-(E,E)]-7-[4-(Dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide', 'Trichostatin-A', 'Tricostatin A', '7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OXO-2,4-HEPTADIENAMIDE', '2,4-Heptadienamide, 7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-, (2E,4E,6R)-', '2,4-Heptadienamide, 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, (2E,4E,6R)-', 'TSN', 'Trichostatina', 'trichostatine a', 'UNII-3X2S926L3Z', 'Trichlostatin A', 'Trichostatin(s)', 'DTXSID6037063', 'NSC-311042', '(2E,4E,6R)-7-(4-dimethylaminophenyl)-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid', '(2E,4E,6R)-7-(4-Dimethylaminophenyl)-N-hydroxy-4,6-dimethyl-7-oxo-hepta-2,4-dienamide', 'Trichostatin A,TSA', 'NCGC_TSA', '1c3r', '3f0r', 'TRICHOSTATIN A [MI]', 'SCHEMBL19886', 'MLS006011095', 'SGCTO-002', 'SCHEMBL675951', 'GTPL7005', 'CHEBI:93196', 'VTR-297', 'BCPP000035', 'HMS1362L09', 'HMS1792L09', 'HMS1990L09', 'HMS3403L09', 'HMS3649O20', 'BCP01776', 'EX-A1665', 'BDBM50005711', 'HB1402', 'LMPK01000055', 's1045', 'Trichostatin A from Streptomyces sp.', 'AKOS015899840', 'CCG-208142', 'CCG-208681', 'CS-0499', 'DB04297', 'NSC 311042', 'NCGC00162453-01', 'NCGC00162453-02', 'NCGC00162453-03', 'NCGC00162453-04', 'NCGC00162453-05', 'NCGC00162453-15', '3C10', 'AC-35470', 'AS-74315', 'HY-15144', 'PD119680', 'SMR004702883', 'NS00034030', 'SW219664-1', 'T2477', 'A25618', 'M02571', 'Q425894', 'SR-05000013796', 'Q-201864', 'SR-05000013796-3', 'BRD-K68202742-001-04-1', 'BRD-K68202742-001-05-8', 'Trichostatin A, >=98% (HPLC), from Streptomyces sp.', 'Trichostatin A, Streptomyces sp. - CAS 58880-19-6', 'Trichostatin A??, Vetec(TM) reagent grade, from Streptomyces sp., >=98%', '(2E,4E,6R)-7-(4-(Dimethylamino)phen yl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamid e', '7-[4-(Dimethylamino)phenyl]-N-hydroxy-4,6R-dimethyl-7-oxo-2E,4E-heptadienamide', '2,4-HEPTADIENAMIDE, 7-(4-(DIMETHYLAMINO)PHENYL)-N-HYDROXY-4,6-DIMETHYL-7-OXO-,(2E,4E,6R)-', '2,4-Heptadienamide, 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, (2E,4E,6R)- (9CI)', '2,4-Heptadienamide, 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, [R-(E,E)]-', '2,4-Heptadienamide,7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, (2E,4E,6R)-', 'Trichostatin-A - TSA', '(6R)-N-Hydroxy-4,6-dimethyl-7-oxo-7-[4-(dimethylamino)phenyl]-2,4-heptadienamide', 'trichostatin A', 'Trichostatin A', '58880-19-6']	302.163043	2.14398	positive	mcebio	pluskal_mce_1D1_K9_id
ZUTUWJYMCADJHD-UHFFFAOYSA-N	ZUTUWJYMCADJHD	CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	332117-28-9	['332117-28-9', 'TCS 5861528', 'chembridge-5861528', 'TCS-5861528', 'CHEMBL1086339', 'N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide', '2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[4-(1-methylpropyl)phenyl]acetamide', 'N-(4-(sec-Butyl)phenyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide', 'N-[4-(butan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide', 'CheMbridge 5861528', 'TCS5861528', 'Oprea1_106027', 'Oprea1_547219', 'GTPL6276', 'SCHEMBL10113882', 'DTXSID60386817', 'BCP16176', 'EX-A2273', 'BDBM50318464', 'STK138446', 'AKOS000677516', 'AKOS017008161', 'N-[4-[(2R)-butan-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide', 'NCGC00285960-01', 'NCGC00285960-02', 'AC-36003', 'BS-16589', 'HY-15065', 'C15593', 'AB01231188-02', 'A899613', 'SR-01000453733', 'J-019091', 'SR-01000453733-1', 'Q27088951', '2-(1,3-DIMETHYL-2,6-DIOXOPURIN-7-YL)-N-[4-(SEC-BUTYL)PHENYL]ACETAMIDE', 'N-(4-sec-butylphenyl)-2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetamide', 'N-(4-sec-butylphenyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide', 'N-[4-(butan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide', 'N-[4-(sec-butyl)phenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide', 'C-235', 'N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.', '332117-28-9', 'Chembridge-5861528', '332117-28-9']	369.18009	2.5219400000000007	both	mcebio	pluskal_mce_1D1_K9_id
MPYLDWFDPHRTEG-PAAYLBSLSA-N	MPYLDWFDPHRTEG	CC12CCC3C(CC(=O)C4CC(=NOCCN)CCC43C)C1CCC2=O	C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	Istaroxime	['Istaroxime', '203737-93-3', 'PST-2744', 'Istaroxime [INN]', 'Istaroxime, (E)-', 'UNII-W8I9H2TPPL', 'PST 2744', 'W8I9H2TPPL', 'CHEMBL469045', 'W40687GO3S', '(3E,5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione', '203738-46-9', '3-((2-Aminoethoxy)imino)-5alpha-androstan-6,17-dione', '5-alpha-Androstan-6,17-dione, 3-((2-aminoethoxy)imino)-', 'Debio-0614', 'ST-2744', 'UNII-W40687GO3S', 'SCHEMBL7285904', 'DTXSID20870222', 'BDBM50605867', 'AKOS024259258', 'CS-1531', 'DB06157', 'AC-36855', 'AS-78198', 'HY-15718', 'NS00072443', 'Androstane-3,6,17-trione, 3-(O-(2-aminoethyl)oxime), (3E,5alpha)-', 'ANDROSTANE-3,6,17-TRIONE, 3-(O-(2-AMINOETHYL)OXIME), (3E,5.ALPHA.)-', '(3E, 5S, 8R, 9S, 10R, 13S, 14S)-3-(2-aminoethoxyimino)-10, 13-dimethyl-1, 2, 4, 5, 7, 8, 9, 11, 12, 14, 15, 16-dodecahydrocyclopenta[a]phenanthrene-6, 17-dione', '374559-48-5', 'Istaroxime (hydrochloride)', 'Istaroxime hydrochloride', 'PST2744 hydrochloride', 'R9SOU1JG5F', 'ZPA55948', 'HY-15718A', 'CS-1623', 'ISTAROXIME HYDROCHLORIDE, (E)-', 'MS-26699', 'F84972', 'ANDROSTANE-3,6,17-TRIONE, 3-(O-(2-AMINOETHYL)OXIME) HYDROCHLORIDE, (3E,5.ALPHA.)-', '(3E,5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride', 'PST2744 (hydrochloride)', 'Istaroxime', 'Istaroxime (hydrochloride)', '374559-48-5']	360.241293	3.108500000000002	positive	mcebio	pluskal_mce_1D1_K9_id
HEQDZPHDVAOBLN-UHFFFAOYSA-N	HEQDZPHDVAOBLN	CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	349085-38-7	['349085-38-7', 'HC-030031', '2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide', 'HC 030031', '2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide', 'MU78VFH9C7', 'C18H21N5O3', 'UNII-MU78VFH9C7', 'HC030031', 'CHEMBL1086310', '2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide', '2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-N-(4-isopropylphenyl)acetamide', '7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-N-(4-(1-methylethyl)phenyl)-2,6-dioxo-', '2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl)-N-(4-isopropylphenyl)acetamide', 'Oprea1_280240', 'Oprea1_427263', 'GTPL4211', 'SCHEMBL1064155', 'DTXSID10360763', 'HMS3651P10', 'HMS3742O17', 'HMS3884P22', 'BCP06674', 'EX-A2393', 'BDBM50318463', 'HB1158', 'MFCD02007349', 's2918', 'STK096101', 'AKOS001460528', 'CCG-268098', 'CS-1040', 'NCGC00378740-04', 'AC-32672', 'AS-74408', 'HY-15064', 'DB-259880', 'HC-030031?', 'SW131228-2', 'EN300-41480', 'HC-030031, >=98% (HPLC), powder', 'H11006', 'J-019797', 'Q27077969', 'Z19358150', 'TrpA1 Antagonist, HC-030031 - CAS 349085-38-7', '2-(1,3-DIMETHYL-2,6-DIOXOPURIN-7-YL)-N-(4-ISOPROPYLPHENYL)ACETAMIDE', '2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acet amide', '2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide', 'TOSLAB 829227', 'FT-0669107', 'H-105', '2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.', '349085-38-7', 'HC-030031', '349085-38-7']	355.16444	2.1318400000000004	both	mcebio	pluskal_mce_1D1_K9_id
ZTQGWROHRVYSPW-UHFFFAOYSA-N	ZTQGWROHRVYSPW	CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1	CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1	N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3-toluidine	['N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3-toluidine', '96497-76-6', '3-[ethyl(3-methylphenyl)amino]-2-hydroxypropane-1-sulfonic acid', 'SCHEMBL127387', 'N-ETHYL-N-(2-HYDROXY-3-SULFOPROPYL)-m-TOLUIDINE', 'DTXSID30868670', '1-Propanesulfonic acid, 3-(ethyl(3-methylphenyl)amino)2-hydroxy-', '82692-93-1', 'TOOS', '3-(N-Ethyl-3-methylanilino)-2-hydroxypropanesulfonic acid sodium salt', 'TOOS sodium salt', 'Sodium 3-(ethyl(m-tolyl)amino)-2-hydroxypropane-1-sulfonate', 'MFCD00040641', 'Sodium 3-[Ethyl(m-tolyl)amino]-2-hydroxy-1-propanesulfonate', 'sodium;3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate', 'sodium 3-[ethyl(3-methylphenyl)amino]-2-hydroxypropane-1-sulfonate', 'Sodium N-ethyl-N-(2-hydroxy-3-sulfopropyl)-m-toluidine', 'SCHEMBL246864', 'DTXSID201002847', 'N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-m-toluidine sodium salt', 'AC7734', 'AKOS015838573', '1-Propanesulfonic acid, 3-(ethyl(3-methylphenyl)amino)-2-hydroxy-, monosodium salt', '3-(Ethyl(3-methylphenyl)amino)-2-hydroxy-1-propanesulfonic acid monosodium salt', 'AC-24640', 'AS-17681', 'HY-15932', 'SY018899', 'FT-0660584', 'S0805', 'A851638', 'J-200358', 'n-ethyl-n-sulphohydroxypropyl-m-toluidine, sodium salt', '5-(4-FLUORO-PHENYL)-ISOXAZOLE-3-CARBOXYLICACID', '3-(3-Methyl-N-ethylanilino)-2-hydroxy-1-propanesulfonic acid sodium salt', '3-[Ethyl(m-tolyl)amino]-2-hydroxy-1-propanesulfonic Acid Sodium Salt', '3-(N-Ethyl-3-methylanilino)-2-hydroxypropanesulfonic acid sodium salt, for enzymic, spectrophotometric det. of H2O2', '3-(N-Ethyl-3-methylanilino)-2-hydroxypropanesulfonic acid sodium salt, for enzymic, spectrophotometric determination of H2O2, >=98.0%', 'N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3-toluidine', 'TOOS', '82692-93-1']	273.103479	0.6347	both	mcebio	pluskal_mce_1D1_K9_id
KSJVAYBCXSURMQ-UHFFFAOYSA-N	KSJVAYBCXSURMQ	Cc1c(Cl)cc(NC(=S)NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1	Cc1c(Cl)cc(NC(=S)NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1	Kobe0065	['Kobe0065', '436133-68-5', 'Kobe-0065', 'N-(3-Chloro-4-methylphenyl)-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-hydrazinecarbothioamide', '1-(3-chloro-4-methylphenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]thiourea', 'N-(3-Chloro-4-methylphenyl)-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]hydrazinecarbothioamide', 'Kobe 0065', 'N-(3-chloro-4-methylphenyl)-2-(2,6-dinitro-4-(trifluoromethyl)phenyl)hydrazinecarbothioamide.', 'KSJVAYBCXSURMQ-UHFFFAOYSA-N', 'N-(3-chloro-4-methylphenyl)-2-(2,6-dinitro-4-(trifluoromethyl)phenyl)hydrazinecarbothioamide', 'CHEMBL5209443', 'SCHEMBL15443888', 'EX-A370', 'Kobe 0065; Kobe-0065', 'BCP28010', 'MFCD04109603', 's8303', 'AKOS025405248', 'CCG-269230', 'AC-35924', 'AS-16550', 'DA-33450', 'HY-15716', 'A899693', '3-(3-chloro-4-methylphenyl)-1-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}thiourea', '1-(3-CHLORO-4-METHYLPHENYL)-3-{[2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL]AMINO}THIOUREA', 'Kabe-0065', 'FT-0715137', 'Kobe0065', 'Kobe0065', '436133-68-5']	449.017237	3.16526	missing	mcebio	pluskal_mce_1D1_K9_id
IKRKQQLJYBAPQT-UHFFFAOYSA-N	IKRKQQLJYBAPQT	O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O	O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O	Desidustat	['Desidustat', '1616690-16-4', 'Zyan-1', 'ZYAN1', 'Desidustat [INN]', 'Y962PQA4KS', '1,2-dihydroquinoline-3-carbonyl]glycine', 'N-[1-(cyclopropylmethoxy)-4-hydroxy-2-oxo-', '(1-(Cyclopropylmethoxy)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonyl)glycine', '2-(1-(cyclopropylmethoxy)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)acetic acid', '2-[[1-(cyclopropylmethoxy)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid', 'Glycine, N-((1-(cyclopropylmethoxy)-1,2-dihydro-4-hydroxy-2-oxo-3-quinolinyl)carbonyl)-', 'N-(1-(Cyclopropylmethoxy)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonyl)glycine', 'Oxemia', 'ZYAN1 compound', 'UNII-Y962PQA4KS', 'DESIDUSTAT [WHO-DD]', 'CHEMBL4650314', 'SCHEMBL15846922', 'GTPL12285', 'DTXSID901337362', 'BCP29692', 'EX-A2999', 's9699', 'ZB1514', 'AKOS037515648', 'CS-8034', 'AC-36284', 'BS-16050', 'HY-103227', 'EXAMPLE 2 [WO2014102818A1]', 'D80699', 'A16921', 'Desidustat', 'Desidustat', '1616690-16-4']	332.100836	0.3144499999999999	both	mcebio	pluskal_mce_1D1_K9_id
PKCYYPHSCUSQDK-AYKLPDECSA-N	PKCYYPHSCUSQDK	Cc1ccc(C=C2CNCC(=Cc3ccc(C)cc3)C2=O)cc1	Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1	Ubiquitin Isopeptidase Inhibitor II, F6	['Ubiquitin Isopeptidase Inhibitor II, F6', 'CHEMBL227547', 'SCHEMBL14820391', 'BDBM223978', '(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one', 'AKOS030260721', '157654-67-6 (HCl salt)', '3,5-Bis(4-methlybenzylidene)-piperidine-4-one', '3,5-bis((4-Methylphenyl)methylene)-1,1-dioxide', 'EN300-21043435', '(3E,5E)-3,5-bis(p-tolylmethylene)piperidin-4-one', 'J-009434', '(3e,5e)-3,5-bis(4-methylbenzylidene)piperidin-4-one', 'Z2312498595', '1009817-60-0', '3,5-Bis[4-methylbenzylidene]piperidin-4-one', '157654-67-6', 'NSC632839', 'NSC 632839 hydrochloride', 'NSC-632839', 'Nsc 632839', '(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride', '3,5-bis((E)-4-methylbenzylidene)piperidin-4-one hydrochloride', 'F6', 'MLS002701647', 'CHEMBL1990474', 'DTXSID10417701', 'AMY19345', 'BCP28077', 'EX-A4187', 'Ubiquitin Isopeptidase Inhibitor II', '3,5-BIS[(4-METHYLPHENYL)METHYLENE]-4-PIPERIDONE HYDROCHLORIDE', 's4922', 'AKOS024457219', 'CS-6014', 'BS-15510', 'HY-100708', 'NSC 632839, >=98% (HPLC)', 'A926889', 'J-009433', '3,5-Bis(4-methylbenzylidene)piperidin-4-one hydrochloride', '4-Piperidinone,5-bis[(4-methylphenyl)methylene]-, hydrochloride', '4-Piperidinone, 3,5-bis[(4-methylphenyl)methylene]-, hydrochloride (1:1)', 'Ubiquitin Isopeptidase Inhibitor II, F6', 'NSC632839', '157654-67-6']	303.162314	3.723900000000002	positive	mcebio	pluskal_mce_1D1_K10_id
HEKJYZZSCQBJGB-UNOMPAQXSA-N	HEKJYZZSCQBJGB	CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2c([N+](=O)[O-])cc(C)c(C)c2)o1	CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2c([N+](=O)[O-])cc(C)c(C)c2)o1	328968-36-1	['328968-36-1', 'C646', '4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid', 'C 646', '4-(4-((5-(4,5-Dimethyl-2-nitrophenyl)furan-2-yl)methylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid', '4-[(4E)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid', '(Z)-4-(4-((5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl)methylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid', 'C-646', '4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid', 'GTPL7004', 'SCHEMBL12092858', 'DTXSID30361651', 'CHEBI:132974', 'HMS3886H11', 'MFCD01784780', 's7152', 'AKOS000113052', 'CCG-269182', 'AS-55831', 'C646, >=98% (HPLC)', 'J-018925', 'BRD-K73383190-001-03-1', 'Q27075626', '4-(4-{[5-(4,5-dimethyl-2-nitrophenyl)-2-furyl]methylene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid', '4-[(4Z)-4-{[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid', '4-[3-Methyl-4-[(Z)-[5-(2-nitro-4,5-dimethylphenyl)-2-furyl]methylene]-5-oxo-4,5-dihydro-1H-pyrazole-1-yl]benzoic acid', '328968-36-1', 'C646', '328968-36-1']	445.127385	3.6158600000000014	positive	mcebio	pluskal_mce_1D1_K10_id
QFYKXKMYVYOUNJ-JBASAIQMSA-N	QFYKXKMYVYOUNJ	N#CC(CCCN1CCN(N=Cc2cnccc2)CC1)(c1ccccc1)c1ccccc1	N#CC(CCCN1CCN(/N=C/c2cnccc2)CC1)(c1ccccc1)c1ccccc1	218136-59-5	['218136-59-5', '(E)-2,2-Diphenyl-5-(4-((pyridin-3-ylmethylene)amino)piperazin-1-yl)pentanenitrile', 'SC-26196', '2,2-Diphenyl-5-(4-((pyridin-3-ylmethylene)amino)piperazin-1-yl)pentanenitrile', '2,2-diphenyl-5-[4-[(E)-pyridin-3-ylmethylideneamino]piperazin-1-yl]pentanenitrile', 'CHEMBL4554790', 'SCHEMBL20580676', 'EX-A4564', 'AKOS022179868', 'AKOS040737650', 'NCGC00386695-02', 'BS-46247', 'HY-107410', 'CS-0028425', 'PF 06341724', 'SC-26196, >=98% (HPLC)', 'J-501842', '2,2-Diphenyl-5-(4-((E)-3-pyridylmethyleneamino)piperazin-1-yl)pentanenitrile', '2,2-diphenyl-5-(4-(pyridin-3-ylmethyleneamino)piperazin-1-yl)pentanenitrile', '2,2-diphenyl-5-(4-{[(1e)-pyridin-3-yl-methylidene]amino}piperazin-1-yl)pentanenitrile', 'sc 26196', '218136-59-5', 'SC-26196', '218136-59-5']	423.242296	4.159050000000004	positive	mcebio	pluskal_mce_1D1_K10_id
YVCXQRVVNQMZEI-UHFFFAOYSA-N	YVCXQRVVNQMZEI	COc1c(OC)cc2c(Nc3cc(Br)c(O)c(Br)c3)ncnc2c1	COc1c(OC)cc2c(Nc3cc(Br)c(O)c(Br)c3)ncnc2c1	WHI-P97	"['WHI-P97', '211555-05-4', '2,6-dibromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol', 'CHEMBL421942', 'Phenol, 2,6-dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]-', '2,6-Dibromo-4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol', '2,6-Dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenol', 'HMS3265E23', 'SCHEMBL323445', 'WHI-P 97', 'CHEBI:91344', 'DTXSID20274408', 'HMS3265E24', 'HMS3265F23', 'HMS3265F24', 'BCP29062', 'EX-A3026', 'BDBM50326421', 'ZB1538', 'AKOS030526716', 'CS-0054', 'NCGC00346942-01', 'NCGC00346942-02', 'AC-36307', 'AS-70981', 'HY-11067', 'DB-364410', 'S5904', 'F82227', 'A912169', 'WHI-P97;  WHIP 97; WHIP97; WHIP-97', 'BRD-K68407802-001-01-9', 'Q27163221', 'Z2216906878', '2,6-dibromo-4-(6,7-dimethoxyquinazolin-4-ylamino)phenol', '2,6-Dibromo-4-(6,7-dimethoxy-quinazolin-4-ylamino)-phenol', ""4-(3',5'-dibromo-4-hydroxyphenyl)amino-6,7-dimethoxyquinazoline"", 'WHI-P-97', 'WHI-P-97;WHI P97', 'WHI-P97', 'WHI-P97', '211555-05-4']"	452.932365	2.0443299999999995	both	mcebio	pluskal_mce_1D1_K10_id
GONIBFCARADPAC-UHFFFAOYSA-N	GONIBFCARADPAC	COc1cc(C2CC(c3ccccc3)=NN2C(N)=S)cc(OC)c1OC	COc1cc(C2CC(c3ccccc3)=NN2C(N)=S)cc(OC)c1OC	SSE15206	['SSE15206', '1370046-40-4', '3-Phenyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide', '5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide', 'HY-111425', 'BCP30108', 'EX-A3566', 'VEC04640', 'MFCD31746881', 'SSE15206?', 'AKOS040758790', 'AC-35689', 'BS-47261', 'SSE-15206; SSE 15206', 'CS-0040571', 'S8789', 'D81346', '3-phenyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrazole-1-carbothioamide', 'SSE15206', 'SSE15206', '1370046-40-4']	371.130363	1.61045	positive	mcebio	pluskal_mce_1D1_K10_id
FFPHMUIGESPOTK-UHFFFAOYSA-N	FFPHMUIGESPOTK	Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1	Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1	GSK8612	['GSK8612', '2361659-62-1', '4-(((5-Bromo-2-((3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)methyl)benzenesulfonamide', 'GSK 8612', 'CHEMBL4446892', 'GSK-8612; GSK 8612', '4-((5-Bromo-2-((3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-ylamino)methyl)benzenesulfonamide', '4-[[[5-bromo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide', '4-{[(5-bromo-2-{[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino}pyrimidin-4-yl)amino]methyl}benzenesulfonamide', 'C17H17BrF3N7O2S', 'SCHEMBL21588805', 'GTPL10343', 'FFPHMUIGESPOTK-UHFFFAOYSA-N', 'BCP30728', 'BCP31984', 'EX-A2989', 'BDBM50516171', 'MFCD32062739', 's8872', 'ZB1556', 'AKOS037649107', 'AC-35645', 'BG171457', 'BS-16582', 'HY-111941', 'CS-0094203', 'D70071', 'A929393', 'Z3772051645', '4-((5-Bromo-2-(3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-ylamino)pyrimidin-4-ylamino)methyl)benzenesulfonamide', '4-{[(5-bromo-2-{[3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide', 'GSK8612', 'GSK8612', '2361659-62-1']	519.029991	1.95016	both	mcebio	pluskal_mce_1D1_K10_id
MJSHVHLADKXCML-UHFFFAOYSA-N	MJSHVHLADKXCML	CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1	CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1	UNC2025	['UNC2025', '1429881-91-3', 'UNC-2025', 'mrx-6313', '(1r,4r)-4-(2-(butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol', 'trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol', 'CHEMBL3326006', '4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol', '(1r,4r)-4-[2-(butylamino)-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol', '2109176-09-0', '4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol', '(1r,4r)-4-(2-(butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol', '4-[2-(butylamino)-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol', 'UNC2025A', 'SCHEMBL14854194', 'SCHEMBL15978986', 'SCHEMBL21797957', 'BDBM350845', 'BCP16544', 'EX-A1030', 'UNC 2025', 'BDBM50055496', 'MFCD28142874', 's9662', 'AKOS025289796', 'CS-3354', 'SB16838', 'NCGC00390618-01', 'NCGC00390618-04', 'NCGC00482875-01', 'AC-35301', 'AS-52179', 'DA-44845', 'HY-12344', 'US9795606, B4', 'P14544', 'FT-0743029', '4beta-[2-(Butylamino)-5-[4-[(4-methyl-1-piperazinyl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-7-yl]cyclohexane-1alpha-ol', 'R6N', 'UNC2025', 'UNC2025', '1429881-91-3']	476.32636	3.2899400000000014	positive	mcebio	pluskal_mce_1D1_K10_id
RTUBNVSZHGWRCV-UHFFFAOYSA-N	RTUBNVSZHGWRCV	Cc1c(-c2cc3c(cc2)nccc3)nnn1-c1c(F)nccc1	Cc1c(-c2cc3c(cc2)nccc3)nnn1-c1c(F)nccc1	FPTQ	['FPTQ', '864863-72-9', '6-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]quinoline', 'CHEMBL1645352', 'GTPL6353', 'SCHEMBL1499977', 'BDBM50333367', '6-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)quinoline', 'AKOS028114901', 'CS-5754', 'MS-24407', 'HY-100382', 'F85415', 'Q27077726', 'F-185', '6-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]quinolone.', 'FPTQ', 'FPTQ', '864863-72-9']	305.107674	2.27186	positive	mcebio	pluskal_mce_1D1_K10_id
UIWZIDIJCUEOMT-PKNBQFBNSA-N	UIWZIDIJCUEOMT	C#CCOc1c(OC)cc(C=CC(=O)Nc2ccccc2C(=O)O)cc1	C#CCOc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1	FT011	['FT011', '1001288-58-9', 'FT-011', 'SHP-627', 'FT-11', 'C6V7ZU2NPR', 'Benzoic acid, 2-[[(2E)-3-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-', '(E)-2-[[3-(3-methoxy-4-propargyloxyphenyl)-1-oxo-2-propenyl]amino]benzoic acid', '2-(3-Methoxy-4-propargyloxycinnamoyl)aminobenzoic acid', '(E)-2-(3-(3-Methoxy-4-(prop-2-yn-1-yloxy)phenyl)acrylamido)benzoic acid', '2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzoic acid', '2-(((2E)-3-(3-Methoxy-4-(2-propyn-1-yloxy)phenyl)-1-oxo-2-propen-1-yl)amino)benzoic acid', 'Benzoic acid, 2-(((2E)-3-(3-methoxy-4-(2-propyn-1-yloxy)phenyl)-1-oxo-2-propen-1-yl)amino)-', 'asengeprast', 'UNII-C6V7ZU2NPR', 'SCHEMBL1590608', 'SCHEMBL1590611', 'CHEMBL1075834', 'GTPL13202', 'UIWZIDIJCUEOMT-PKNBQFBNSA-N', 'Benzoic acid, 2-[[(2E)-3-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-;Benzoic acid, 2-[[(2E)-3-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-', 'BQB28858', 'AKOS032945056', 'CS-5842', 'example 27 [WO2018144620]', 'AC-35521', 'MS-25428', 'DB-131161', 'HY-100495', 'N17095', '(E)-2-[[3-(3-methoxy-4-(prop-2-ynyloxy)phenyl)-1-oxo-2-propenyl]amino]benzoic acid', 'FT011', 'FT011', '1001288-58-9']	351.110673	1.6424499999999995	negative	mcebio	pluskal_mce_1D1_K10_id
QQBGNWWJANJWNY-UHFFFAOYSA-N	QQBGNWWJANJWNY	CCCOc1cc2c(-c3cc(OC)ccc3)cc(C(C)=O)n2cc1	CCCOc1cc2c(-c3cc(OC)ccc3)cc(C(C)=O)n2cc1	GSK8573	['GSK8573', '1693766-04-9', '1-[1-(3-methoxyphenyl)-7-propoxyindolizin-3-yl]ethanone', 'CHEMBL3769590', '1-(1-(3-Methoxyphenyl)-7-propoxyindolizin-3-yl)ethanone', 'EX-A912', 'BCP16859', 'BDBM50148271', 'MFCD30186082', 'AKOS027439953', 'GSK-8573;GSK 8573', 'AC-36825', 'MS-24800', 'DS-017363', 'HY-107477', 'CS-0028596', 'J-690236', 'Z2692246991', '1-(1-(3-methoxyphenyl)-7-propoxyindolizin-3-yl)ethan-1-one', '5-{[(2S,3R)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-1,2-dihydro-3H-1,2,4-triazol- 3-one', 'GSK-8573', 'FT-0700239', 'GSK8573', 'GSK8573', '1693766-04-9']	323.152144	3.032540000000002	positive	mcebio	pluskal_mce_1D1_K11_id
AKKCGLXULFRAET-UHFFFAOYSA-N	AKKCGLXULFRAET	Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1	Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1	GNE-477	['GNE-477', '1032754-81-6', 'GNE 477', '5-(7-methyl-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine', '0E8LA9H0RY', 'CHEMBL1091978', '5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine', '2-Pyrimidinamine, 5-(7-methyl-6-((4-(methylsulfonyl)-1-piperazinyl)methyl)-4-(4-morpholinyl)thieno(3,2-d)pyrimidin-2-yl)-', '5-(7-Methyl-4-(morpholin-4-yl)-6-((4-methylsulfonylpiperazin-1-yl)methyl)thieno(3,2-d)pyrimidin-2-yl)pyrimidin-2-amine', 'UNII-0E8LA9H0RY', 'SCHEMBL1180950', 'BCP07720', 'EX-A2063', 'BDBM50315907', 's6516', 'AKOS027420931', 'CS-3359', 'NCGC00345851-01', 'NCGC00345851-04', 'AC-31513', 'AS-16287', 'DA-33600', 'HY-11042', 'F85060', 'Q27236667', '5-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}pyrimidin-2-amine', 'FT-0726402', 'A14114', 'GNE-477', 'GNE-477', '1032754-81-6']	504.172579	-0.7263599999999955	positive	mcebio	pluskal_mce_1D1_K11_id
RYWCQJDEHXJHRI-XJMXIVSISA-N	RYWCQJDEHXJHRI	O=C(O)Cc1cc(-c2c(OC3OC(CO)C(O)C(O)C3O)ccc(CCCCCCc3cc(-c4cccc(CC(=O)O)c4)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2)ccc1	O=C(O)Cc1cc(-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc(CCCCCCc3cc(-c4cccc(CC(=O)O)c4)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c2)ccc1	Bimosiamose	"['Bimosiamose', '187269-40-5', 'TBC-1269', 'Bimosiamose [INN]', 'TBC 1269', '97B5KCW80W', 'CHEMBL1215923', 'DTXSID8048783', 'NCGC00183833-01', '2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid', '1,6-Bis(3-(3-carboxymethylphenyl)-4-(2-alpha-D-mannopyranosyloxy)phenyl)hexane', ""2,2'-(hexane-1,6-diylbis(6'-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-[1,1'-biphenyl]-3',3-diyl))diacetic acid"", 'UNII-97B5KCW80W', 'BIMO', 'BIMOSIAMOSE [MI]', 'GTPL9049', 'DTXCID4028709', 'SCHEMBL12182030', 'TBC1269', 'Tox21_113260', 'BDBM50324667', 'AKOS040741338', 'DB06197', 'compound 15e [PMID: 9544210]', 'MS-31594', 'HY-106139', 'CAS-187269-40-5', 'CS-0024963', 'NS00073447', 'Q27075271', ""(Hexane-1,6-diylbis(6'-(alpha-D-mannopyranosyloxy)biphenyl-3',3-diyl))diacetic acid"", '1,6-bis[3-(3-carboxymethylphenyl)-4-(2-R-D-mannopyranosyloxy)phenyl]hexane', ""(1,1'-Biphenyl)-3-acetic acid, 3',3'''-(1,6-hexanediyl)bis(6'-(alpha-D-mannopyranosyloxy)-"", ""(HEXANE-1,6-DIYLBIS(6'-(.ALPHA.-D-MANNOPYRANOSYLOXY)BIPHENYL-3',3-DIYL))DIACETIC ACID"", 'Bimosiamose', 'Bimosiamose', '187269-40-5']"	862.341186	0.0741000000000042	both	mcebio	pluskal_mce_1D1_K11_id
VEIZLTSJCDOIBH-INIZCTEOSA-N	VEIZLTSJCDOIBH	COc1cc2c(cc1)-n1c(C)nnc1C(CC(=O)O)N=C2c1ccc(Cl)cc1	COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1	I-BET762 carboxylic acid	['I-BET762 carboxylic acid', '1300019-38-8', 'Target Protein-binding moiety 4', 'CHEMBL2430881', '(S)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)acetic acid', '2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetic acid', 'Molibresib carboxylic acid', 'SCHEMBL1820357', 'VEIZLTSJCDOIBH-INIZCTEOSA-N', 'EX-A3917', 'BDBM50441160', 'AKOS037653346', 'HY-107443', 'CS-0028499', 'G16204', '[(4S)-6-(4-Chlorophenyl)-1-methyl-8-(methyloxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetic acid', '2-((4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)acetic acid', 'GSK525762A carboxylic acid', 'PROTAC BRD4-binding moiety 2', 'Molibresib carboxylic acid; GSK525762A carboxylic acid; PROTAC BRD4-binding moiety 2', 'I-BET762 carboxylic acid', 'I-BET762 carboxylic acid', '1300019-38-8']	396.098918	2.7332600000000005	both	mcebio	pluskal_mce_1D1_K11_id
OTSOOHRUMBRSHZ-UHFFFAOYSA-N	OTSOOHRUMBRSHZ	COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C	COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2nccnc2)c1C	Sepantronium	['Sepantronium', 'Sepantronium [USAN]', 'Sepantronium ion', '753440-91-4', 'Sepantronium cation', 'UNII-UZ77T1VFBM', 'UZ77T1VFBM', '1H-Naphth(2,3-d)imidazolium, 4,9-dihydro-1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(2-pyrazinylmethyl)-', '1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione', '1H-Naphth[2,3-d]imidazolium, 4,9-dihydro-3-(2-methoxyethyl)-2-methyl-4,9-dioxo-1-(2-pyrazinylmethyl)-', 'SEPANTRONIUM [WHO-DD]', 'SCHEMBL2814857', 'CHEMBL2110734', 'CHEBI:94552', 'DTXSID70226316', 'BDBM420311', 'BDBM50594452', 'NSC755387', 'NSC764936', 'NSC-755387', 'NSC-764936', 'NCGC00242514-01', 'BRD-K24681473-004-01-4', 'BRD-K76703230-001-01-3', 'Q27166390', '1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(pyrazin-2-ylmethyl)-4,9-dihydro-1h-naphtho[2,3-d]imidazol-3-ium', 'GXU', 'FT-0753417', '4,9-Dihydro-1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(2-pyrazinylmethyl)-1H-naphtho[2,3-d]imidazole-3-ium', '781661-94-7', 'Sepantronium (bromide)', 'Sepantronium bromide', 'YM155', 'YM-155', 'Ym 155', 'YM155 (Sepantronium Bromide)', '4,9-Dihydro-1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(2-pyrazinylmethyl)-1H-naphth[2,3-d]imidazolium bromide', '7H5Q4J1CM5', '1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(pyrazin-2-ylmethyl)-4,9-dihydro-1h-naphtho[2,3-d]imidazol-3-ium bromide', '3-(2-METHOXYETHYL)-2-METHYL-4,9-DIOXO-1-(PYRAZIN-2-YLMETHYL)NAPHTHO[2,3-D]IMIDAZOL-1-IUM BROMIDE', '1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione;bromide', '3-(2-methoxyethyl)-2-methyl-4,9-dioxo-1-(pyrazin-2-ylmethyl)-4,9-dihydro-1H-naphtho[2,3-d]imidazol-3-ium bromide.', 'UNII-7H5Q4J1CM5', 'Sepantronium bromide [USAN:INN]', 'sepantronii bromidum', 'bromuro de sepantronio', 'bromure de sepantronium', 'MLS006010288', 'SCHEMBL727997', 'YM-155; Sepantronium bromide', 'CHEMBL2105734', 'SCHEMBL16584072', 'DTXSID90228817', 'CHEBI:139608', 'Sepantronium bromide (JAN/USAN)', 'BCPP000007', 'HMS3654A08', 'SEPANTRONIUM BROMIDE [INN]', 'SEPANTRONIUM BROMIDE [JAN]', 'SEPANTRONIUM BROMIDE [USAN]', 'AMY10848', 'BCP01864', 'EX-A2187', 'BDBM50468263', 'MFCD11983133', 's1130', 'SEPANTRONIUM BROMIDE [WHO-DD]', 'CCG-264831', 'CS-0336', '1H-Naphth[2,3-d]imidazolium, 4,9-dihydro-1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(2-pyrazinylmethyl)-, bromide', 'AC-26890', 'AS-17057', 'HY-10194', 'SMR004701357', 'FT-0660380', 'SW219422-1', 'D10164', 'EN300-7406819', 'J-514184', 'Q27268284', 'Z2037281428', '1-(2-METHOXYETHYL)-2-METHYL-4,9-DIOXO-3-((PYRAZIN-2-YL)METHYL)-4,9-DIHYDRO-1H-NAPHTHO(2,3-D)IMIDAZOLIUM BROMIDE', '1-(2-METHOXYETHYL)-2-METHYL-4,9-DIOXO-3-[(PYRAZIN-2-YL)METHYL]-1H,4H,9H-NAPHTHO[2,3-D]IMIDAZOL-3-IUM BROMIDE', '1H-NAPHTH(2,3-D)IMIDAZOLIUM, 4,9-DIHYDRO-1-(2-METHOXYETHYL)-2-METHYL-4,9-DIOXO-3-(2-PYRAZINYLMETHYL)-, BROMIDE (1:1)', '1H-Naphth(2,3-d)imidazolium, 4,9-dihydro-1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(pyrazinylmethyl)-, bromide', '1H-Naphth[2,3-d]imidazolium,4,9-dihydro-1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(2-pyrazinylmethyl)-,bromide (1:1)', '3-(2-methoxyethyl)-2-methyl-4,9-dioxo-1-(pyrazin-2-ylmethyl)-4,9-dihydro-1H-naphtho[2,3-d]imidazol-3-ium bromide', '3-(2-Methoxyethyl)-2-methyl-4,9-dioxo-1-pyrazin-2-ylmethyl-4,9-dihydro-3H-naphtho[2,3-d]imidazol-1-ium bromide', 'Sepantronium', 'Sepantronium (bromide)', '781661-94-7']	363.145167	1.0158599999999995	positive	mcebio	pluskal_mce_1D1_K11_id
YUNQZQREIHWDQT-UHFFFAOYSA-N	YUNQZQREIHWDQT	COc1cc2c(cc1NS(=O)(=O)c1c(C)cc(Br)cc1)n(C)c(=O)n2C	COc1cc2c(cc1NS(=O)(=O)c1c(C)cc(Br)cc1)n(C)c(=O)n2C	OF-1	['OF-1', '919973-83-4', 'SGC OF-1', 'OF 1', '4-bromo-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-methylbenzenesulfonamide', '4-Bromanyl-~{n}-(6-Methoxy-1,3-Dimethyl-2-Oxidanylidene-Benzimidazol-5-Yl)-2-Methyl-Benzenesulfonamide', 'CHEMBL3770173', '4-bromo-N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methylbenzenesulfonamide', '4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-oxo-1H-benzimidazol-5-yl)-2-methyl-benzenesulfonamide', '4-bromo-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-methylbenzene-1-sulfonamide', '4-Bromo-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-2-methyl-benzenesulfonamide', '5XE', 'GTPL9523', 'SCHEMBL24684884', 'BCP14538', 'EX-A2269', 'BDBM50148549', 'MFCD26964046', 's7681', 'AKOS000481248', 'CCG-269119', 'CS-3687', 'OF-1, >=98% (HPLC)', 'NCGC00384195-05', 'AC-36000', 'AS-16961', 'BP-25367', 'HY-12518', 'D83105', 'A901675', 'Q27456102', '4-BROMO-N-(6-METHOXY-1,3-DIMETHYL-2-OXO-1,3-BENZODIAZOL-5-YL)-2-METHYLBENZENESULFONAMIDE', '4-Bromo-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-methylbenzenesulfonamide', '4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-oxo-1H-benzimidazol-5-yl)-2-methylbenzenesulfonamide', 'OF1', 'A16000', 'OF-1', 'OF-1', '919973-83-4']	439.020139	2.22305	both	mcebio	pluskal_mce_1D1_K11_id
NXKBPGZQDHACPZ-UHFFFAOYSA-N	NXKBPGZQDHACPZ	Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21	Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21	CeMMEC13	['CeMMEC13', '1790895-25-8', '1-Methyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide', 'N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide', 'CHEMBL4871450', 'N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxoquinoline-4-carboxamide', 'N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-dihydro-1-methyl-2-oxo-4-quinolinecarboxamide', 'SCHEMBL20942221', 'BCP25037', 'EX-A1816', 'BDBM50572136', 's8329', 'AKOS027600530', 'CeMMEC13, >=98% (HPLC)', 'CCG-267868', 'AC-35506', 'BS-15617', 'HY-101088', 'CS-0020799', 'C73404', 'A924884', 'Z441586532', 'A16355', 'CeMMEC13', 'CeMMEC13', '1790895-25-8']	336.111007	1.67333	both	mcebio	pluskal_mce_1D1_K11_id
CXHCNOMGODVIKB-VWLOTQADSA-N	CXHCNOMGODVIKB	COc1ccc(S(=O)(=O)NC(CNc2c(C)c(N3CCC(c4nc5c(cc4)CCCN5)CC3)nc(C)n2)C(=O)O)cc1	COc1ccc(S(=O)(=O)N[C@@H](CNc2c(C)c(N3CCC(c4nc5c(cc4)CCCN5)CC3)nc(C)n2)C(=O)O)cc1	GLPG0187	['GLPG0187', '1320346-97-1', 'GLPG-0187', '43A5P87Z4T', 'L-Alanine, 3-((2,5-dimethyl-6-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-piperidinyl)-4-pyrimidinyl)amino)-N-((4-methoxyphenyl)sulfonyl)', '(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid', '(S)-3-((2,5-dimethyl-6-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl)pyrimidin-4-yl)amino)-2-((4-methoxyphenyl)sulfonamido)propanoic acid.', 'UNII-43A5P87Z4T', 'SCHEMBL2372722', 'CHEMBL3319236', 'AMY16777', 'EX-A1730', 'BDBM50497714', 'AKOS040758577', 'CS-6476', 'DB12297', 'AC-29869', 'AS-84051', 'HY-100506', 'NS00073356', 'Q27258640', '(S)-3-((2,5-dimethyl-6-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl)pyrimidin-4-yl)amino)-2-((4-methoxyphenyl)sulfonamido)propanoic acid', '(S)-3-((2,5-dimethyl-6-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl)pyrimidin-4-yl)amino)-2-(4-methoxyphenylsulfonamido)propanoic acid', 'GLPG0187', 'GLPG0187', '1320346-97-1']	595.257688	1.1516500000000014	negative	mcebio	pluskal_mce_1D1_K11_id
WUJVPELCYCESAP-UHFFFAOYSA-N	WUJVPELCYCESAP	O=C(O)CC1CCC2(CC1)CCN(c1c(Cl)ccc(OC(F)(F)F)c1)CC2	O=C(O)CC1CCC2(CC1)CCN(c1c(Cl)ccc(OC(F)(F)F)c1)CC2	1599477-75-4	['1599477-75-4', 'GPR120-IN-1', '2-(3-(2-Chloro-5-(trifluoromethoxy)phenyl)-3-azaspiro[5.5]undecan-9-yl)acetic acid', 'GPR120 Agonist 3', 'GPR120 Compound A', 'CHEMBL3919973', 'compound A [PMID 24997608]', '2-[3-[2-chloro-5-(trifluoromethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid', '2-{3-[2-chloro-5-(trifluoromethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl}acetic acid', 'GPR120 Compound A?', 'GTPL8418', 'SCHEMBL16464406', 'BCP19379', 'EX-A1318', 'ZNC47775', 'BDBM50208095', 'MFCD28975351', 'AKOS025289518', 'CS-6429', '2-(3-(2-chloro-5-(trifluoromethoxy)phenyl)-3-azaspiro[5,5]undecan-9-yl)acetic acid', 'MS-26947', 'HY-101492', 'EN300-210224', 'G14582', 'Q27076861', 'Z1898797484', '3-[2-chloro-5-(trifluoromethoxy)phenyl]-3-azaspiro[5.5]undecane-9-acetic acid', '1599477-75-4', 'GPR120-IN-1', '1599477-75-4']	405.131856	4.647080000000004	both	mcebio	pluskal_mce_1D1_K11_id
DBGZNJVTHYFQJI-ZSOIEALJSA-N	DBGZNJVTHYFQJI	COc1c(OC)cc(C=C(C#N)c2cnccc2)cc1	COc1c(OC)cc(/C=C(/C#N)c2cnccc2)cc1	136831-48-6	"['136831-48-6', 'Tyrphostin RG13022', 'TYRPHOSTIN RG 13022', 'MLS000028698', 'RG 13022', 'rg13022', '3-(3,4-Dimethoxyphenyl)-2-(pyridin-3-yl)acrylonitrile', 'SMR000058931', '(E)-3-(3,4-dimethoxyphenyl)-2-(pyridin-3-yl)acrylonitrile', '(2E)-3-(3,4-dimethoxyphenyl)-2-(pyridin-3-yl)prop-2-enenitrile', 'Opera_ID_1381', 'CHEMBL1423437', 'BDBM39343', 'cid_5353927', 'HMS2232N24', '(E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile', 'BCP24139', 'MFCD00236444', 's2115', 'AKOS032946440', 'CS-6355', 'NCGC00018297-03', 'BS-15308', 'HY-101429', 'D82097', ""alpha-(3'-Pyridyl)-(3,4-dimethoxy)cinnamonitrile"", '(E)-3-(3,4-dimethoxyphenyl)-2-(3-pyridyl)acrylonitrile', '3-Pyridineacetonitrile,a-[(3,4-dimethoxyphenyl)methylene]-', '(E)-3-(3,4-dimethoxyphenyl)-2-(3-pyridinyl)-2-propenenitrile', '(E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-yl-prop-2-enenitrile', 'Tyrphostin RG13022;', '136831-48-6', 'RG13022', '136831-48-6']"	266.105528	2.12874	positive	mcebio	pluskal_mce_1D1_K11_id
GEKDQXSPTHHANP-OUKQBFOZSA-N	GEKDQXSPTHHANP	O=c1c2ccccc2nc(C=Cc2cnccc2)n1Cc1ccccc1	O=c1c2ccccc2nc(/C=C/c2cnccc2)n1Cc1ccccc1	RAD51 inhibitor B02	['RAD51 inhibitor B02', '1290541-46-6', 'B02', '(E)-3-Benzyl-2-(2-(pyridin-3-yl)vinyl)quinazolin-4(3H)-one', 'MLS000709026', '3-benzyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one', 'SMR000289793', '3-(Phenylmethyl)-2-[(1E)-2-(3-pyridinyl)ethenyl]-4(3H)-quinazolinone', '3-Benzyl-2-[(E)-2-(3-pyridinyl)ethenyl]-4(3H)-quinazolinone', 'bo-2', 'CHEMBL1567670', 'RAD51 Inhibitor B02; BO2', 'SCHEMBL14358385', 'BDBM48804', 'CHEBI:94303', 'cid_5738263', 'HMS2612I15', 'BCP19688', 'EX-A2491', 'MFCD03294274', 's8434', 'AKOS000590396', 'CCG-267913', 'CS-6351', 'BP166453', 'BS-14936', 'HY-101462', 'RAD51 Inhibitor B02, >=98% (HPLC)', 'C72179', 'MLS-0285273.0001', 'SR-01000722866', 'B02; B-02; B 02; RAD51-IN-02', 'SR-01000722866-2', '3-benzyl-2-[(E)-2-(3-pyridyl)vinyl]quinazolin-4-one', '3-(phenylmethyl)-2-[(E)-2-(3-pyridinyl)ethenyl]-4-quinazolinone', '3-(phenylmethyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one', 'STK856883', 'B-02', 'J3.623.048G', '3-benzyl-2-[(E)-2-(pyridin-3-yl)ethenyl]quinazolin-4(3H)-one', 'RAD51 inhibitor B02', 'RAD51 Inhibitor B02', '1290541-46-6']	339.137162	4.317540000000003	positive	mcebio	pluskal_mce_1D1_K12_id
GXXKDYZSBGOJQN-UHFFFAOYSA-N	GXXKDYZSBGOJQN	CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2c(F)ccc([N+](=O)[O-])c2)n1	CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2c(F)ccc([N+](=O)[O-])c2)n1	107257-28-3	['107257-28-3', 'PK14105', 'PK 14105', 'PK-14105', 'N-butan-2-yl-1-(2-fluoro-5-nitrophenyl)-N-methylisoquinoline-3-carboxamide', 'TOL0WGC9VU', '1-(2-Fluoro-5-nitrophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide', '3-Isoquinolinecarboxamide, 1-(2-fluoro-5-nitrophenyl)-N-methyl-N-(1-methylpropyl)-', 'UNII-TOL0WGC9VU', 'SCHEMBL2879654', 'DTXSID80910274', 'BCP10337', 'AKOS030228148', 'AKOS040742425', 'N-(sec-butyl)-1-(2-fluoro-5-nitrophenyl)-N-methylisoquinoline-3-carboxamide', 'CS-5669', 'AS-55972', 'HY-100346', 'PK-14105;PK 14105', 'A11423', 'Q27290084', '1-(2-fluoro-5-nitrophenyl)-N-methyl-N-(sec-butyl)isoquinoline-3-carboxamide', 'N-(Butan-2-yl)-1-(2-fluoro-5-nitrophenyl)-N-methylisoquinoline-3-carboxamide', 'N-methyl-N-(1-methyl-propyl)-1(2-fluoro-5-nitrophenyl)isoquinoline-3-carboxamide', '107257-28-3', 'PK14105', '107257-28-3']	381.14887	3.575840000000002	positive	mcebio	pluskal_mce_1D1_K12_id
KKGWEPLBCABCDN-UHFFFAOYSA-O	KKGWEPLBCABCDN	CNc1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2	CNc1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2	CHEBI:87640	"['CHEBI:87640', 'EINECS 231-365-6', '3-(Dimethylamino)-7-(methylamino)phenothiazin-5-ium', 'NSC 16166', 'azure B cation', 'azure B(1+)', 'Azure B (11)', 'SCHEMBL2626785', 'CHEMBL1852066', 'CHEMBL3558304', 'SCHEMBL12166426', 'DTXSID30859462', 'BDBM214727', 'DTXSID801015121', 'Q27159793', 'N,N-Dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium', '1232136-51-4', '29260-45-5', '3-(Dimethylamino)-7-(methylamino)phenothiazin-5-ium bromide', '3-Dimethylamino-7-methylaminophenothiazin-5-ium', 'N,N-Dimethyl-7-(methylamino)-3H-phenothiazine-3-ylideneiminium', '531-55-5', 'Azure B', 'Azure I', 'Methylene azure B', '3-(Dimethylamino)-7-(methylamino)phenothiazin-5-ium chloride', 'Trimethylthionine chloride', 'AZUR I', 'C.I. 52010', ""N,N,N'-Trimethylthionin"", 'Azure B (chloride)', 'Azure b, tech grade', 'CHEBI:87639', 'Phenothiazin-5-ium, 3-(dimethylamino)-7-(methylamino)-, chloride', '7C8BEL8WQV', '3-(Dimethylamino)-7-(methylamino)-phenothiazin-5-ium chloride', '3-(Dimethylamino)-7-(methylimino)-3H-phenothiazine hydrochloride', '3-Methylamino-7-dimethylaminophenzathonium chloride', '3-Methylamino-7-dimethylaminophenothiazin-5-ium chloride', 'CHEMBL3330736', 'NSC-9598', 'n-methyl-n-[7-(methylamino)-3h-phenothiazin-3-ylidene]methanaminium chloride', 'AzureB', '1231958-32-9', 'AZUR B', 'Methylene Azure (VAN)', 'N-methyl-N-(7-(methylamino)-3H-phenothiazin-3-ylidene)methanaminium chloride', 'Modr Kresylova BB [Czech]', 'Modr Kresylova BB', 'NSC 9598', 'EINECS 208-511-2', 'UNII-7C8BEL8WQV', 'Methylene Azure', 'azure-b', 'CCRIS 9314', 'Azzurro B', 'MFCD00011935', ""N,N,N' Trimethylthionin"", 'AZURE B [MI]', 'AZURE B [USP-RS]', 'SCHEMBL41927', 'SCHEMBL1814421', '3H-Phenothiazine, hydrochloride', 'CHEMBL1817784', 'DTXSID7040158', 'Azure B chlorideAzure B chloride', 'METHYLENE BLUE IMPURITY A', 'DTXSID40944111', 'NSC9598', '7-(dimethylamino)-3-(methylimino)-3H-phenothiazine hydrochloride', 'AMY22372', 'HY-D0004', '3-(Dimethylamino)-7-(methylamino)phenothiazin-5-ium chloride (1:1)', '3H-Phenothiazine, 3-(dimethylamino)-7-(methylimino)-, hydrochloride', 'BDBM50055938', 'AKOS005287416', 'AKOS016011170', 'Azure B, prepared by direct synthesis', 'Phenothiazin-5-ium,3-(dimethylamino)-7-(methylamino)-, chloride (1:1)', 'CS-0009900', 'FT-0622539', 'TRIMETHYLDIAMINOPHENAZATHONIUM CHLORIDE', 'A-9990', 'A870807', 'Q4058459', 'WLN: T C666 BS EY INJ EUN1 MN1&1 &GH', 'Azure B, certified by the Biological Stain Commission', 'WLN: T C666 BN ISJ FN1&1 LM1 &G &12/26', '3-METHYLAMINO-7-DIMETHYLAMINOPHENAZATHONIUM CHLORIDE', '7-(dimethylamino)-3-(methylamino)phenothiazin-5-ium chloride', 'Azure B, United States Pharmacopeia (USP) Reference Standard', 'METHYLTHIONINIUM CHLORIDE HYDRATE IMPURITY A [EP IMPURITY]', 'N,N-Dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium chloride', 'N-methyl-N-(7-(methylamino)-3H-phenothiazin-3-ylidene)methanaminiumchloride', 'CHEBI:87640', 'Azure B', '531-55-5']"	270.105945	2.18544	positive	mcebio	pluskal_mce_1D1_K12_id
SNTQPLDRUZOSDP-UHFFFAOYSA-N	SNTQPLDRUZOSDP	CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1	CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1	proadifen	"['proadifen', '302-33-0', 'Ethyl aprofen', 'BCTB', 'Proadifen [INN]', '2-(Diethylamino)ethyl 2,2-diphenylpentanoate', 'HL 8727', '2-Diethylaminoethyl propyldiphenylacetate', '2-Diethylaminoethyl-2,2-diphenylvalerate', 'ACETIC ACID, PROPYLDIPHENYL-, 2-(DIETHYLAMINO)ETHYL ESTER', 'AV 54315', 'A510CA4CBT', 'Benzeneacetic acid, .alpha.-phenyl-.alpha.-propyl-, 2-(diethylamino)ethyl ester', 'CHEMBL282567', 'Valeric acid, 2,2-diphenyl-, 2-(diethylamino)ethyl ester', 'Proadifene [INN-French]', 'Proadifenum [INN-Latin]', 'Proadifeno [INN-Spanish]', 'NSC39690', 'CCRIS 7248', 'NSC170997', 'CAS-62-68-0', 'UNII-A510CA4CBT', 'BRN 2478573', 'AI3-22951', '2-(Diethylamino)ethyl 2,2-diphenylvalerate hydrochloride', '2,2-Diphenylpentansaeure-2-diethylaminoethylester', '2-Diethylaminoethyl .alpha.,.alpha.-diphenyl valerate hydrochloride', 'Spectrum_001487', '2-diethylaminoethyl 2,2-diphenylpentanoate', 'Prestwick0_000778', 'Prestwick1_000778', 'Prestwick2_000778', 'Prestwick3_000778', 'Spectrum2_000924', 'Spectrum3_001172', 'Spectrum4_000328', 'Spectrum5_001164', 'Lopac-P-1061', 'Benzeneacetic acid, alpha-phenyl-alpha-propyl-, 2-(diethylamino)ethyl ester', 'Lopac0_000906', 'BSPBio_000856', 'BSPBio_002783', 'KBioGR_000675', 'KBioSS_001967', '4-09-00-02566 (Beilstein Handbook Reference)', '5171 RP (Salt/Mix)', 'RP 5171 (Salt/Mix)', 'DivK1c_000737', 'SCHEMBL122630', 'SPBio_000828', 'SPBio_002795', 'SKF-525-A (Salt/Mix)', 'BPBio1_000942', 'NSC-39690 (Salt/Mix)', 'DTXSID2048452', 'CHEBI:92811', 'KBio1_000737', 'KBio2_001967', 'KBio2_004535', 'KBio2_007103', 'KBio3_002283', 'NINDS_000737', 'SNTQPLDRUZOSDP-UHFFFAOYSA-N', 'Proadifen hydrochloride (Salt/Mix)', 'BDBM50017716', 'HSCI1_000231', 'STK049476', 'AKOS003658590', 'CCG-204988', 'SDCCGSBI-0050881.P004', 'IDI1_000737', 'NCGC00015799-01', 'NCGC00015799-02', 'NCGC00015799-03', 'NCGC00015799-04', 'NCGC00015799-11', 'NCGC00162290-01', 'SBI-0050881.P003', 'AB00053629', 'NS00015025', '2-(Diethylamino)ethyl 2,2-diphenylpentanoate #', 'AB00053629_10', 'AB00053629_11', '2-(DIETHYLAMINO)ETHYL-2,2-DIPHENYLVALERATE', 'Q7246819', '2,2-Diphenylvaleric acid 2-(diethylamino)ethyl ester', '2-Benzhydryl-pentanoic acid 2-diethylamino-ethyl ester', 'BRD-K46317332-003-05-3', 'BRD-K46317332-003-06-1', 'BRD-K46317332-003-10-3', '2,2-Diphenyl-pentanoic acid 2-diethylamino-ethyl ester', '62-68-0', 'Proadifen (hydrochloride)', 'Proadifen hydrochloride', 'Proadifen HCl', 'Propyladiphenin', 'SKF-525A hydrochloride', 'SK&F 525-A', 'RP 5171', 'SKF 525A', 'Proadifen hydrochloride [USAN]', 'PROADIFENHYDROCHLORIDE', '2-(diethylamino)ethyl 2,2-diphenylpentanoate hydrochloride', '2-(Diethylamino)ethyl-2,2-diphenylvalerate hydrochloride', 'U 5446', 'NSC-170997', 'RP-5171', 'C23H32ClNO2', '2-Diethylaminoethyl 2,2-diphenylvalerate hydrochloride', ""2'-Diethylaminoethyl 2,2-diphenylpentanoate hydrochloride"", '5171 R. P.', 'DTXSID1045792', 'Diethylaminoethanol ester of diphenylpropylacetic acid hydrochloride', 'Benzeneacetic acid, alpha-phenyl-alpha-propyl-, 2-(diethylamino)ethyl ester, hydrochloride', '30624AA6X2', 'Proafiden hydrochloride', '2-(diethylamino)ethyl 2,2-diphenylpentanoate;hydrochloride', 'NCGC00094220-02', 'SKF-525A;U-5446;RP-5171', 'Proadifen hydrochloride (USAN)', 'DTXCID9025792', 'WLN: 3XR&R&VO2N2&2 &GH', 'SMR000326771', 'SKF-525A', 'SKF 525-A', 'SR-01000075627', 'NSC 39690', 'NSC 170997', '5171 RP', '.beta.-Diethylaminoethyl diphenylpropylacetate hydrochloride', '.beta.-Diethylaminoethyldiphenylpropylacetate hydrochloride', 'Benzeneacetic acid, 2-(diethylamino)ethyl ester hydrochloride', 'AI3-22677', 'Valeric acid,2-diphenyl-, 2-(diethylamino)ethyl ester hydrochloride', 'Valeric acid,2-diphenyl-, 2-diethylaminoethyl ester, hydrochloride', 'Pentanoic acid,2-diphenyl, 2-(N,N-diethylamino)ethyl ester, hydrochloride', 'UNII-30624AA6X2', 'Prestwick_124', 'MFCD00055151', 'beta-Diethylaminoethyl diphenylpropylacetate hydrochloride', '2-Diethylaminoethyl alpha,alpha-diphenyl valerate hydrochloride', 'SKF525A HCl', 'Pentanoic acid, 2,2-diphenyl-, 2-(N,N-diethylamino)ethyl ester, hydrochloride', 'Benzeneacetic acid, alpha-phenyl-alpha-propyl-, 2-(diethylamino)ethyl ester hydrochloride', 'SKF 525-A HCl', 'MLS000859910', 'MLS002222169', 'SCHEMBL122629', 'SPECTRUM1502084', 'CHEMBL347036', '[SKF-525A]', 'HMS1570K18', 'HMS1921J04', 'Pharmakon1600-01502084', 'SK&F-525-A', 'HY-B1311', 'Tox21_111260', 'Tox21_500906', 'CCG-39663', 'NSC-39690', 'NSC758181', 'AKOS024463904', 'Tox21_111260_1', 'Valeric acid, 2,2-diphenyl-, 2-(diethylamino)ethyl ester, hydrochloride', 'CS-4907', 'LP00906', 'NSC-758181', 'PROADIFEN HYDROCHLORIDE [MART.]', 'Benzeneacetic acid, alpha-phenyl-alpha-propyl-, 2-(diethylamino)ethyl ester, monohydrochloride', 'NCGC00015799-06', 'NCGC00094220-01', 'NCGC00094220-03', 'NCGC00094220-04', 'NCGC00094220-05', 'NCGC00261591-01', 'AS-57903', 'DB-054243', 'EU-0100906', 'FT-0603261', 'SW196435-3', 'VU0244505-3', 'D05614', 'SKF-525A, Hydrochloride - CAS 62-68-0', 'U-5446', 'A868400', 'Proadifen hydrochloride, analytical standard, >=95%', 'SR-01000075627-1', 'SR-01000075627-6', '2-diethylaminoethyl-2,2-diphenylvalerate hydrochloride', 'Q26840729', 'Pentanoic acid,2,2-diphenyl-,diethylaminoethyl ester, hydrochloride', 'SKF-525A; U-5446; RP-5171', 'proadifen', 'Proadifen (hydrochloride)', '62-68-0']"	353.235479	4.548380000000004	positive	mcebio	pluskal_mce_1D1_K12_id
WHIWGRCYMQLLAO-UHFFFAOYSA-N	WHIWGRCYMQLLAO	CC(C)(C)c1ccc(Oc2ncc(N)cc2)cc1	CC(C)(C)c1ccc(Oc2ncc(N)cc2)cc1	218457-67-1	['218457-67-1', '6-(4-tert-butylphenoxy)pyridin-3-amine', '5-Amino-2-(4-tert-butylphenoxy)pyridine', 'CB-103', '6-(4-(tert-Butyl)phenoxy)pyridin-3-amine', 'Limantrafin', '6-[4-(tert-butyl)phenoxy]pyridin-3-amine', 'Q5BB91JL0V', 'MLS000833648', 'CB103', '6-(4-tert-butylphenoxy)-3-pyridinamine', 'SMR000457169', '6-(4-(1,1-Dimethylethyl)phenoxy)-3-pyridinamine', '3-Pyridinamine, 6-(4-(1,1-dimethylethyl)phenoxy)-', 'limantrafin [INN]', '5-Amino-2-(4-tertbutylphenoxy)pyridine', 'Maybridge1_001148', 'UNII-Q5BB91JL0V', 'Oprea1_231562', 'SCHEMBL4638726', 'CHEMBL1420319', 'BDBM87327', 'cid_2735289', 'GTPL10517', 'HMS544M04', 'DTXSID00370659', 'REGID_for_CID_2735289', 'HMS2787I06', 'EX-A4302', 'MFCD00052647', 'NSC823659', 's9719', 'AKOS000264357', 'CCG-233915', 'DB15279', 'NSC-823659', 'PS-7558', 'AC-36572', '[6-(4-tert-butylphenoxy)-3-pyridyl]amine', 'DB-045711', 'HY-135145', '5-Amino-2-[4-(tert-butyl)phenoxy]pyridine', 'CS-0109594', 'E80260', 'A815692', '3-[(1H-PYRROLE-2-CARBONYL)-AMINO]PROPIONICACID', '6-(4-(1,1-Dimethylethyl)phenoxy)-3-pyridinamine [WHO-DD]', 'FT-0620888', '218457-67-1', 'CB-103', '218457-67-1']	242.141913	2.39346	missing	mcebio	pluskal_mce_1D1_K12_id
FQVLRGLGWNWPSS-BXBUPLCLSA-N	FQVLRGLGWNWPSS	CC(=O)NC1CSSCC(C(N)=O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2cnc[nH]2)NC1=O	CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O	Exherin	['Exherin', '229971-81-7', 'ADH-1', 'ADH 1', 'Exherin free base', 'Cys-his-ala-val-cys', 'B058ME29VU', '229971-81-7 (free base)', 'NSC-729477', '(4R,7S,10S,13S,16R)-13-((1H-imidazol-5-yl)methyl)-16-acetamido-7-isopropyl-10-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxamide', 'L-Cysteinamide, N-acetyl-L-cysteinyl-L-histidyl-l-alanyl-L-valyl-, cyclic (1-5)-disulfide', 'UNII-B058ME29VU', 'ADH-1 pepide', 'CHEMBL3818130', 'DTXSID4044036', 'SCHEMBL13857500', 'EX-A3549', 'ADH-10001', 'AKOS030526741', 'CS-3450', 'NSC 729477', '(4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide', 'HY-13541', 'D83667', 'Q4651113', 'C518575000', 'ADH-1;ADH1;ADH 1', '1135237-88-5', 'ADH-1 (trifluoroacetate)', 'Exherin trifluoroacetate', 'ADH-1 trifluroacetate', 'Exherin (trifluoroacetate)', 'ADH-1 trifluoroacetate', '4OJ57R316O', '(4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide;2,2,2-trifluoroacetic acid', 'L-Cysteinamide, N-acetyl-L-cysteinyl-L-histidyl-L-alanyl-L-valyl-, cyclic (1-5)-disulfide trifluroacetate', 'ADH-1 Peptide trifluroacetate', 'UNII-4OJ57R316O', 'DTXSID10150444', 'EX-A4068', 'HY-13541A', 'NSC729477', 'AKOS026750576', 'CS-3607', 'F85093', 'Q27260293', 'L-Cysteinamide, cyclic (1 5)-disulfide, trifluoroacetate (salt) hydrate', 'Exherin', 'ADH-1 (trifluoroacetate)', '1135237-88-5']	570.204273	-2.102409999999993	missing	mcebio	pluskal_mce_1D1_K12_id
IXOXBSCIXZEQEQ-UHTZMRCNSA-N	IXOXBSCIXZEQEQ	COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1	COc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc(N)n1	Nelarabine	['Nelarabine', 'Nelzarabine', '121032-29-9', 'Arranon', 'Atriance', '506U78', 'GW-506U78', '506U', 'GW 506U78', 'Attriance', 'NSC-686673', '(2R,3S,4S,5R)-2-(2-Amino-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '2-Amino-9-beta-D-arabinofuranosyl-6-methoxy-9H-purine', '(2R,3S,4S,5R)-2-(2-amino-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Nelarabine (Arranon)', 'CHEBI:63612', 'C11H15N5O5', 'NSC-755985', 'MAY', 'DTXSID6046842', '2-Amino-6-methoxypurine arabinoside', 'NSC-759876', 'NCGC00181098-01', '60158CV180', 'S1213', 'Nelarabine [USAN]', 'DTXCID4026842', 'ArranonG', 'GW506U78', 'SMR002544682', 'Arranon (TN)', 'Nelzarabine (USAN)', 'CAS-121032-29-9', 'compound 506U78', '9-beta-D-Arabinofuranosyl-6-methoxy-9H-purin-2-amine', 'Nelarabine [USAN:INN:BAN]', 'GW-506U', 'UNII-60158CV180', 'Nelarabine [INN]', '9beta-D-Arabinofuranosyl-6-methoxy-9H-purin-2-amine', 'NSC 686673', 'NELARABINE [MI]', 'NELARABINE [JAN]', 'NELARABINE [VANDF]', 'NELARABINE [MART.]', 'NELARABINE [WHO-DD]', 'SCHEMBL18820', 'MLS003915614', 'MLS004774135', 'MLS006010906', 'Nelarabine (JAN/USAN/INN)', 'NELARABINE [EMA EPAR]', 'GTPL7090', 'CHEMBL1201112', 'NELARABINE [ORANGE BOOK]', 'EX-A7779L', 'IXOXBSCIXZEQEQ-UHTZMRCNSA-N', 'BCPP000392', 'HMS3715I16', 'Tox21_112714', 'BDBM50247985', 'MFCD00871078', 'NSC755985', '2-(2-Amino-6-methoxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', 'AKOS015852325', 'AKOS015920191', 'Tox21_112714_1', 'BCP9000318', 'CCG-267441', 'CS-1607', 'DB01280', 'NCGC00274059-01', 'NCGC00274059-02', 'AS-47664', 'BP-58633', 'HY-13701', 'N1144', 'SW218086-2', 'D05134', 'F15095', 'AB01274773-01', 'AB01274773_02', 'EN300-7361965', 'A804639', 'A935144', 'SR-01000931847', '9-?-D-Arabinofuranosyl-6-methoxy-9H-purin-2-amine', 'Q1216264', 'SR-01000931847-3', '2-Amino-6-methoxy-9-b-D-arabinofuranosyl-9 H-purine', '2-Amino-6-methoxy-9-b-D-arabinofuranosyl-9H-purine', '9H-Purin-2-amine, 9-b-D-arabinofuranosyl-6-methoxy-', 'BRD-K84466663-001-01-3', '2-Amino-6-methoxy-9-beta-D-arabinofuranosyl-9H-purine', '9-(beta-D-arabinofuranosyl)-6-methoxy-9H-purin-2-amine', '9-beta -D-arabinofuranosyl-2-amino-6-methoxy-9H-purine', '9-beta-D-arabinofuranosyl-2-amino-6-methoxy-9 H-purine', '9H-Purin-2-amine, 9beta-D-arabinofuranosyl-6-methyl-', '2-Amino-6-methoxy-9-(beta-D-arabinofuranosyl)-9H-purine', '2-AMINO-9-.BETA.-D-ARABINOFURANOSYL-6-METHOXY-9H-PURINE', '9-.BETA.-D-ARABINOFURANOSYL-6-METHOXY-9H-PURIN-2-AMINE', '9H-PURIN-2-AMINE, 9-.BETA.-D-ARABINOFURANOSYL-6-METHOXY-', '(2R,3S,4S,5R)-2-(2-amino-6-methoxy-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3S,4S,5R)-2-(2-amino-6-methoxy-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2R,3S,4S,5R)-2-(2-azanyl-6-methoxy-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(2-imino-6-methoxy-3,9-dihydro-2H-purin-9-yl)oxolane-3,4-diol', '506U78; GW 506U78; Nelzarabine', 'Nelarabine', 'Nelarabine', '121032-29-9']	297.107319	-3.242839999999999	both	mcebio	pluskal_mce_1D1_K12_id
LXFOCXWFKJWFEP-UHFFFAOYSA-N	LXFOCXWFKJWFEP	O=C(ON1C(=O)CCC1=O)c1cc(-c2c3ccc(=O)cc-3oc3c2ccc(O)c3)c(C(=O)O)cc1	O=C(ON1C(=O)CCC1=O)c1cc(-c2c3ccc(=O)cc-3oc3c2ccc(O)c3)c(C(=O)O)cc1	Flurescein-NHS ester	['Flurescein-NHS ester', '890090-41-2', 'SCHEMBL2054802', 'EX-A3669', '4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid', '4-(((2,5-Dioxopyrrolidin-1-yl)oxy)carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid', '4-(((2,5-Dioxopyrrolidin-1-yl)oxy)carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoicacid', '6-Carboxyfluorescein-N-hydroxysuccinimide Ester', '3-(3-Oxo-6-hydroxy-3H-xanthene-9-yl)terephthalic acid 1-succinimidyl ester', '117548-22-8', '5(6)-FAM SE', 'HY-15937', '5(6)-Carboxyfluorescein N-hydroxysuccinimide ester; 5(6)-Carboxyfluorescein succinimidyl ester mixed isomers', 'Flurescein-NHS ester', '5(6)-FAM SE', '117548-22-8']	473.074681	2.329	missing	mcebio	pluskal_mce_1D1_K12_id
DVIJFJSZZNOTLP-UHFFFAOYSA-N	DVIJFJSZZNOTLP	Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1	Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1	1A-116	"['1A-116', '1430208-73-3', ""N-(3,5-Dimethylphenyl)-N'-[2-(trifluoromethyl)phenyl]-guanidine"", 'CHEMBL4277903', '1-(3,5-Dimethylphenyl)-3-(2-(trifluoromethyl)phenyl)guanidine', 'SCHEMBL14862000', 'DVIJFJSZZNOTLP-UHFFFAOYSA-N', 'EX-A3579', 'BDBM50468262', 'AKOS037648779', 'CS-8141', 'AC-35672', 'BA171670', 'BS-15568', 'PD078564', 'HY-104064', 'D80681', '1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine', 'A16965', ""N-(3,5-Dimethylphenyl)-N'-[2-(trifluoromethyl)phenyl]guanidine"", '1A-116', '1A-116', '1430208-73-3']"	307.129632	3.455190000000001	both	mcebio	pluskal_mce_1D1_K12_id
IBCIAMOTBDGBJN-NRLRZRKLSA-N	IBCIAMOTBDGBJN	CC#CC(=NOCC1COCCN1)c1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1	CC#C/C(=N\OC[C@H]1COCCN1)c1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1	Epertinib	['Epertinib', '908305-13-5', 'Epertinib [INN]', '60OIK33ZQR', 'UNII-60OIK33ZQR', '2-Butyn-1-one, 1-(4-((3-chloro-4-((3-fluorophenyl)methoxy)phenyl)amino)-6-quinazolinyl)-, O-((3R)-3-morpholinylmethyl)oxime, (1Z)-', 'N-(3-Chloro-4-((3-fluorophenyl)methoxy)phenyl)- 6-((1Z)-N-(((3R)-morpholin-3-yl)methoxy)but- 2-ynimidoyl)quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(Z)-N-[[(3R)-morpholin-3-yl]methoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine', 'S-22611,Epertinib', 'EPERTINIB [WHO-DD]', 'SCHEMBL9973640', 'EX-A2701', 'NSC804521', 'AKOS040733114', 'NSC-804521', 'AC-36534', 'HY-107367', 'CS-0028218', 'S222611', 'S-222611', '(R,Z)-1-(4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)but-2-yn-1-one O-morpholin-3-ylmethyl oxime', '1831116-77-8', '2071195-74-7', 'Epertinib (hydrochloride)', 'Epertinib hydrochloride', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(Z)-N-[[(3R)-morpholin-3-yl]methoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine;hydrochloride', 's6897', 'HY-107367A', 'MS-30577', 'CS-0092330', '(R,Z)-1-(4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)but-2-yn-1-one O-morpholin-3-ylmethyl oxime hydrochloride', '(R,Z)-1-(4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)but-2-yn-1-oneO-morpholin-3-ylmethyloximehydrochloride', 'S-22611 (hydrochloride)', 'Epertinib', 'Epertinib (hydrochloride)', '2071195-74-7']	559.178646	3.715830000000002	both	mcebio	pluskal_mce_1D1_K12_id
JEEJMSUHUZNTCD-UHFFFAOYSA-N	JEEJMSUHUZNTCD	Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3F)c2n1	Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3F)c2n1	A2A receptor antagonist 1	['A2A receptor antagonist 1', '443103-97-7', '1-[(2-fluorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine', 'A2A-IN-1', 'CHEMBL403252', '1-(2-fluorobenzyl)-4-(furan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine', 'A2AR antagonist 1', 'CPI-444 analog', 'A2Areceptorantagonist1', 'SCHEMBL4450557', 'JEEJMSUHUZNTCD-UHFFFAOYSA-N', 'BDBM50377529', 's8575', 'AKOS040756044', 'CCG-267572', 'CS-6940', 'SB18815', 'MS-24489', 'HY-102024', 'L021748', '1-(2-Fluorobenzyl)-4-(2-furyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine', 'A2A receptor antagonist 1', 'A2A receptor antagonist 1', '443103-97-7']	309.102588	1.6121400000000004	positive	mcebio	pluskal_mce_1D1_K13_id
WXTBYSIPOKXCPM-UHFFFAOYSA-N	WXTBYSIPOKXCPM	CC(=O)N1CSCC1C(=O)O	CC(=O)N1CSCC1C(=O)O	5025-82-1	['5025-82-1', 'Folcisteine', '3-Acetylthiazolidine-4-carboxylic acid', '3-acetyl-1,3-thiazolidine-4-carboxylic acid', '3-Acetyl-thiazolidine-4-carboxylic acid', '24877-72-3', '4-Thiazolidinecarboxylic acid, 3-acetyl-', 'N-Acetylthiazolidine-4-carboxylic acid', 'Acetylthiazolidinecarboxylic acid', 'N-ATC', 'N-Acetyl-4-thiazolidinecarboxylic acid', 'N-acetyl-thiazolidine-4-carboxylic acid', 'MFCD00038440', '3-ACETYL-4-THIAZOLIDINECARBOXYLIC ACID', 'EINECS 225-713-6', 'NSC 146111', 'ChemDiv2_000828', 'MLS000035739', 'SCHEMBL1444662', 'CHEMBL1400300', 'DTXSID30863483', 'HMS1371F14', 'HMS2179O05', 'NSC146111', 'STL527633', 'N-acetyl-4-carboxy-1,3-thiazolidine', 'AKOS000189251', 'AKOS016842986', 'NSC-146111', 'SB44324', 'N-Acetyl-thiazolidine 4-carboxylic acid', 'DS-14413', 'SMR000012081', 'SY111561', '3-acetyl-1,3-thiazolidine-4-carboxylicacid', 'DB-051742', 'HY-112107', 'CS-0043356', 'EU-0079037', 'NS00045278', 'EN300-56202', 'F17225', '(-)-3-Acetyl-1,3-thiazolidine-4-carboxylic acid', 'A828032', 'SR-01000498328', 'SR-01000498328-1', 'W-108996', 'F0918-2638', 'Z316101354', 'WXTBYSIPOKXCPM-UHFFFAOYSA-N', 'FT-0603667', 'FT-0659877', '(R)-Aminofol-[d3]', '2-methyl-4-pyrimidinecarbaldehyde', 'ALBB-021244', 'MFCD00070139', '3-acetyl-1,3-thiazolane-4-carboxylic acid', '5025-82-1', 'Folcisteine', '5025-82-1']	175.030314	-0.0076000000000001	negative	mcebio	pluskal_mce_1D1_K13_id
IRTDIKMSKMREGO-OAHLLOKOSA-N	IRTDIKMSKMREGO	Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1	Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1	1173900-33-8	['1173900-33-8', 'AZD6482', 'AZD-6482', 'AZD 6482', '(R)-2-(1-(7-methyl-2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl)ethylamino)benzoic acid', '2-[[(1R)-1-[7-Methyl-2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid', 'CHEMBL2165191', '2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid', '78G6MP5PZ5', '2-{[(1R)-1-[7-methyl-2-(morpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino}benzoic acid', 'AZD 6482 [WHO-DD]', '(R)-2-((1-(7-Methyl-2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl)ethyl)amino)benzoic acid', 'Benzoic acid, 2-[[(1R)-1-[7-methyl-2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-', '2-(((1R)-1-(7-Methyl-2-(4-morpholinyl)-4-oxo-4H-pyrido(1,2-a)pyrimidin-9-yl)ethyl)amino)benzoic acid', '2-({(1R)-1-[7-Methyl-2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl}amino)benzoic acid', '4urk', 'IRTDIKMSKMREGO-OAHLLOKOSA-N', '2-{[(1R)-1-[7-methyl-2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino}benzoic acid', '2-[[(1r)-1-(7-Methyl-2-Morpholin-4-Yl-4-Oxidanylidene-Pyrido[1,2-A]pyrimidin-9-Yl)ethyl]amino]benzoic Acid', 'UNII-78G6MP5PZ5', 'MLS006010986', 'GTPL8059', 'SCHEMBL1812377', 'CHEBI:91359', 'DTXSID00657619', 'KIN-193', 'AZD6482?', 'EX-A1807', 'BDBM50395821', 'MFCD16659062', 'NSC799349', 's1462', 'AKOS015935014', 'BCP9000355', 'CCG-268743', 'CS-0086', 'DB14980', 'NSC-799349', 'NCGC00263154-01', 'AC-32792', 'AS-74808', 'HY-10344', 'SMR004702788', 'DB-336213', 'SW219187-1', 'J-507622', 'BRD-K58772419-001-01-3', 'Q27074771', '(-) 2-{[(1R)-1-(7-Methyl-2-morpholin-4-yl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino}benzoic acid', 'KIN 193', '(-)-2-[[(1R)-1-[7-Methyl-2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid', 'ACT06822', '1173900-33-8', 'AZD 6482', '1173900-33-8']	408.179755	2.4711500000000006	both	mcebio	pluskal_mce_1D1_K13_id
CSHZYWUPJWVTMQ-UHFFFAOYSA-N	CSHZYWUPJWVTMQ	CCCCc1c(O)cc(O)cc1	CCCCc1c(O)cc(O)cc1	4-Butylresorcinol	['4-Butylresorcinol', '18979-61-8', '4-butylbenzene-1,3-diol', 'Butylresorcinol', 'Rucinol', '4-n-Butylresorcinol', 'N-butylresorcinol', 'Resorcinol, 4-butyl-', '1,3-Benzenediol, 4-butyl-', '2IK4UQ3ZGA', 'CHEMBL450195', 'CHEBI:81689', 'MFCD01684800', '4-Butylresorcin', 'BRN 1942645', 'UNII-2IK4UQ3ZGA', 'Rucinol (TN)', 'VIVINOL', 'EC 606-191-2', 'SCHEMBL68792', '4-06-00-06003 (Beilstein Handbook Reference)', 'AMY472', '4-BUTYLRESORCINOL [INCI]', 'DTXSID50172403', 'CSHZYWUPJWVTMQ-UHFFFAOYSA-N', '4-Butylbenzene-1 pound not3-diol', 'HMS3749K09', '1,3-Dihydroxy-4-N butyl benzene', 'BCP08128', 'AC-349', 'BDBM50248158', 's4997', '4-Butylresorcinol, analytical standard', '4-N-BUTYLRESORCINOL [WHO-DD]', 'AKOS006277916', 'CCG-266331', 'CS-7786', 'NCGC00599698-01', 'AS-10742', 'SY054111', 'HY-107369', 'B3773', 'NS00006646', '4-Butylresorcinol;4-n-Butylresorcinol, Rucinol', 'C18343', 'A813362', 'Q-200189', 'Q2171802', '1,3-Benzenediol, 4-butyl-;Butylresorcinol;4-n-butylresorcinol;4-butylbenzene-1,3-diol;2,4-Dihydroxy-n-butyl benzen', 'Kopcinol', '2,4-Dihydroxy-N-butyl benzene', 'n-butyl resorcinol', '4-Butylresorcinol', '4-Butylresorcinol', '18979-61-8']	166.09938	1.46087	missing	mcebio	pluskal_mce_1D1_K13_id
UQRAIIGEZLINAT-UHFFFAOYSA-N	UQRAIIGEZLINAT	CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1	CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1	SSTR5 antagonist 1	"['SSTR5 antagonist 1', '1628741-91-2', 'CHEMBL4063587', '1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylic acid', 'SCHEMBL16056415', 'UQRAIIGEZLINAT-UHFFFAOYSA-N', 'BDBM50268222', 'AKOS040739124', 'MS-29496', 'HY-102037', 'CS-0022831', 'G16547', ""1-(2-((2,6-Diethoxy-4'-fluorobiphenyl-4-yl)methyl)-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl)piperidine-4-carboxylic acid"", 'J3.648.263J', ""1-[2-[(2,6-Diethoxy-4'-fluoro-1,1'-biphenyl-4-yl)methyl]-2,6-diaza-5-oxaspiro[3.4]octa-6-ene-7-yl]piperidine-4-carboxylic acid"", 'SSTR5 antagonist 1', 'SSTR5 antagonist 1', '1628741-91-2']"	511.248249	3.0153500000000024	both	mcebio	pluskal_mce_1D1_K13_id
JGPXDNKSIXAZEQ-SBBZOCNPSA-N	JGPXDNKSIXAZEQ	O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F	O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F	Pimodivir	['Pimodivir', '1629869-44-8', 'VX-787', 'Pimodivir [USAN]', 'JNJ872', 'Pimodivir(VX-787', 'JNJ-63623872', 'Vx-787 anhydrous base', 'JNJ-63623872-ZCD', 'JNJ63623872', 'DFC121MXC3', 'CHEMBL3318007', 'JNJ-872', '(2S,3S)-3-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)bicyclo[2.2.2]octane-2-carboxylic acid', '(2s,3s)-3-[[5-Fluoranyl-2-(5-Fluoranyl-1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyrimidin-4-Yl]amino]bicyclo[2.2.2]octane-2-Carboxylic Acid', 'Bicyclo(2.2.2)octane-2-carboxylic acid, 3-((5-fluoro-2-(5-fluoro-1H-pyrrolo(2,3-b)pyridin-3-yl)-4-pyrimidinyl)amino)-, (2S,3S)-', '(2S,3S)-3-[(5-FLUORO-2-{5-FLUORO-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}PYRIMIDIN-4-YL)AMINO]BICYCLO[2.2.2]OCTANE-2-CARBOXYLIC ACID', '(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid', '21G', '4p1u', 'PIMODIVIR [INN]', 'Pimodivir (USAN/INN)', 'Pimodivir (VX-787)', 'UNII-DFC121MXC3', 'PIMODIVIR [WHO-DD]', 'SCHEMBL2128140', 'SCHEMBL16728380', 'SCHEMBL20150447', 'DTXSID801028095', 'EX-A1387', 'BDBM50050712', 'HY-12353A', 'AKOS040758584', 'AT13207', 'CS-6423', 'DB14974', 'VX -787', 'NCGC00510523-01', 'AC-30922', 'MS-26767', 'JNJ - 63623872 - ZCD', 'D11287', 'EN300-365064', 'Q27276370', '(1R,2S,3S,4R)-3-{[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino}bicyclo[2.2.2]octane-2-carboxylic acid', '(2S,3S)-3-((5-FLUORO-2-(5-FLUORO-1H-PYRROLO(2,3-B)PYRIDIN- 3-YL)PYRIMIDIN-4-YL)AMINO)BICYCLO(2.2.2)OCTANE-2-CARBOXYLIC ACID', '(2S,3S)-3-(5-FLUORO-2-(5-FLUORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)PYRIMIDIN-4-YLAMINO)BICYCLO(2.2.2)OCTANE-2-CARBOXYLIC ACID', '1259366-34-1', 'Pimodivir', 'Pimodivir', '1629869-44-8']	399.150681	2.41035	both	mcebio	pluskal_mce_1D1_K13_id
JUPJZUTYDWXZAQ-UHFFFAOYSA-N	JUPJZUTYDWXZAQ	COc1c(O)c(C=O)c(Br)cc1	COc1c(O)c(C=O)c(Br)cc1	6-Bromo-2-hydroxy-3-methoxybenzaldehyde	['6-Bromo-2-hydroxy-3-methoxybenzaldehyde', '20035-41-0', 'Benzaldehyde, 6-bromo-2-hydroxy-3-methoxy-', 'IRE1-IN-VII', 'NSC95682', 'MFCD00046152', '6-Bromo-2-hydroxy-3-methoxy-benzaldehyde', 'NCIOpen2_005952', 'CHEMBL93215', 'SCHEMBL424251', '3-methoxy-6-bromosalicylaldehyde', 'JUPJZUTYDWXZAQ-UHFFFAOYSA-', 'DTXSID50294270', 'BDBM110974', 'HMS3749C11', 'NSC-95682', 's6495', 'AKOS015889618', 'AC-9213', 'CS-7790', 'DS-5266', '2-Hydroxy-3-methoxy-6bromo-benzaldehyde', '6-Bromo-2-hydroxy-2-methoxybenzaldehyde', 'BP-10267', 'SY052234', 'DB-045069', 'HY-107371', 'B1487', '6-Bromo-2-hydroxy-3-methoxybenzaldehyde, 98%', 'A20726', 'EN300-6498200', 'AE-641/30608016', 'US8614253, .3-5', 'J-012961', 'Z1269238472', 'InChI=1/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3', '2-hydroxy-3-methoxy-6-bromobenzaldehyde', 'FT-0637938', '6-Bromo-2-hydroxy-3-methoxybenzaldehyde', '6-Bromo-2-hydroxy-3-methoxybenzaldehyde', '20035-41-0']	229.957856	0.99627	missing	mcebio	pluskal_mce_1D1_K13_id
PQTBTIFWAXVEPB-UHFFFAOYSA-N	PQTBTIFWAXVEPB	CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1	CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1	Sulcotrione	['Sulcotrione', '99105-77-8', '2-(2-Chloro-4-(methylsulfonyl)benzoyl)cyclohexane-1,3-dione', '1,3-Cyclohexanedione, 2-[2-chloro-4-(methylsulfonyl)benzoyl]-', '2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione', 'Sulcotrione [ISO]', '5UEH9SXW7V', '123174-48-1', '2-[2-Chloro-4-(methylsulfonyl)benzoyl]-1,3-cyclohexanedione', 'CHEBI:83465', '2-(2-chloro-4-(methylsulfonyl)benzoyl)-1,3-cyclohexanedione', 'Sulcotrione 100 microg/mL in Acetonitrile', '2-(2-CHLORO-4-METHYLSULFONYL-BENZOYL)CYCLOHEXANE-1,3-DIONE', 'mikado', '2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione', '1,3-Cyclohexanedione, 2-(2-chloro-4-(methylsulfonyl)benzoyl)-', '114680-61-4', 'UNII-5UEH9SXW7V', '2-(2-chloro-4-mesylbenzoyl)cyclohexane-1,3-dione', 'SC 0051', 'SULCOTRIONE [MI]', 'SCHEMBL55030', 'CHEMBL2252422', 'DTXSID9058230', '2-(2-Chloro-4-methanesulfonylbenzoyl)-1,3-cyclohexanedione', 'HMS3749K11', 'ICI-A-0051', 'BDBM50075318', 'AKOS015960856', 'CS-7791', 'DS-6039', 'SC-0051', 'AC-12558', 'DB-057759', 'HY-107368', 'NS00000264', 'C77376', 'Sulcotrione, PESTANAL(R), analytical standard', 'Q22808904', '2-(2-chloro-4-methanesulfonylbenzoyl)cyclohexane-1,3-dione', '2-(2-Chloro-4-methanesulfonylbenzoyl)-cyclohexane -1,3-dione', '2-(2-Chloro-4-methanesulfonylbenzoyl)-cyclohexane-1,3-dione', '2-(2-Chloro-4-methanesulphonylbenzoyl)-1,3-cyclohexanedione', '2-(2-Chloro-4-methanesulfonyl-benzoyl)-3-hydroxy-cyclohex-2-enone', '2-(2-CHLORO-4-(METHYLSULFONYL)BENZOYL)-3-HYDROXY-2-CYCLOHEXEN-1-ONE', '2-CYCLOHEXEN-1-ONE, 2-(2-CHLORO-4-(METHYLSULFONYL)BENZOYL)-3-HYDROXY-', '3-HYDROXY-2-(4-(METHYLSULFONYL)-2-CHLOROBENZOYL)-2-CYCLOHEXEN-1-ONE', '129233-47-2', 'Chlormesulon', 'FT-0642386', 'Sulcotrione', 'Sulcotrione', '99105-77-8']	328.017222	1.70178	both	mcebio	pluskal_mce_1D1_K13_id
SBPRIAGPYFYCRT-UHFFFAOYSA-N	SBPRIAGPYFYCRT	COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1	COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1	WAY-100635	['WAY-100635', '162760-96-5', 'Way 100635', 'cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-', 'N-(2-(4-(2-Methoxyphenyl)piperazin-1-yl)ethyl)-N-(pyridin-2-yl)cyclohexanecarboxamide', 'CHEMBL31354', '71IH826FEG', 'WAY100635', 'WAY-100635 maleate', 'N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide', 'N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide', 'WAY 100,635', '3YQY8P5QGX', 'cyclohexanecarboxamide, N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinyl-', '634908-75-1', 'UNII-71IH826FEG', 'Rec 0/0277', '[3H]WAY100635', '158238-18-7', 'WAY-100,635', 'Lopac-W-108', 'GTPL80', 'Lopac0_001229', 'SCHEMBL84178', 'GTPL3251', 'BDBM86708', 'DTXSID20167467', 'CHEBI:125619', 'EX-A1053', 'WFA71497', 'PDSP1_001716', 'PDSP2_001699', 'AKOS027313833', 'CCG-205303', 'CS-0418', 'NSC_104911', 'SB19513', 'SDCCGSBI-0051196.P002', 'NCGC00016092-01', 'NCGC00016092-02', 'NCGC00016092-03', 'NCGC00016092-13', 'NCGC00016092-14', 'NCGC00162372-01', 'AS-74088', 'HY-10349', 'CAS_146714-97-8', 'E77981', 'A925015', 'L000012', 'Q7946879', 'n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinylcyclohexanecarboxamide', 'N-[2-[4-(2-METHOXYPHENYL)-1-PIPERAZINYL]ETHYL]-N-2-PYRIDINYL-CYCLOHEXANECARBOXAMIDE TRIHYDROCHLORIDE', 'N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide-Tritiated', 'WAY 100635;WAY100635', 'FT-0728251', '1092679-51-0', 'WAY-100635 maleate salt', 'WAY 100635 maleate', 'WAY-100635 (maleate salt)', 'WAY100635 Maleate', 'N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-N-(pyridin-2-yl)cyclohexanecarboxamide maleate', 'n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinylcyclohexanecarboxamide maleate', '(Z)-but-2-enedioic acid;N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide', 'N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinylcyclohexanecarboxamide maleate salt', 'N-(2-(4-(2-Methoxyphenyl)-1-piperazinyl)ethyl)-N-(2-pyridinyl)cyclohexanecarboxamide Maleate', 'WAY100635 Maleate Salt', 'MFCD01321056', 'EU-0101229', 'MLS001334042', 'SCHEMBL4077972', 'CHEMBL1256924', 'DTXSID60474703', 'HMS2233G03', 'HMS3263F20', 'HMS3884D14', 'EX-A2180', 'C25H34N4O2.C4H4O4', 'Tox21_501229', 'WAY-100635 maleate salt, powder', 'HB1790', 'AKOS024458129', 'CCG-222533', 'CS-0417', 'LP01229', 'NCGC00094471-01', 'NCGC00261914-01', 'AC-32736', 'AC-36428', 'AS-56126', 'BW162077', 'HY-13105', 'SMR000875313', 'S2663', 'W-108', 'W0016', 'A895102', 'SR-01000075568', 'SR-01000075568-1', 'N-[2-[4-(2-', 'Methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-cyclohexanecarboxamide maleate', 'Cyclohexanecarboxylic acid {2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-pyridin-2-yl-amide maleate', 'N-(2-(4-(2-Methoxyphenyl)piperazin-1-yl)ethyl)-N-(pyridin-2-yl)cyclohexanecarboxamide xmaleate', 'WAY-100635', 'WAY-100635 Maleate', '1092679-51-0']	422.268176	2.6020700000000003	positive	mcebio	pluskal_mce_1D1_K13_id
WYMCVPPNOFFNGE-UHFFFAOYSA-N	WYMCVPPNOFFNGE	O=C(NNS(=O)(=O)c1ccccc1)c1c(F)ccc(-c2cnncc2)c1	O=C(NNS(=O)(=O)c1ccccc1)c1c(F)ccc(-c2cnncc2)c1	MOZ-IN-2	"['MOZ-IN-2', '2055397-88-9', ""N'-(2-Fluoro-5-(pyridazin-4-yl)benzoyl)benzenesulfonohydrazide"", 'CHEMBL4446366', ""N'-(benzenesulfonyl)-2-fluoro-5-pyridazin-4-ylbenzohydrazide"", ""N'-(benzenesulfonyl)-2-fluoro-5-(pyridazin-4-yl)benzohydrazide"", 'SCHEMBL20465732', 'BCP29432', 'EX-A5811', 'BDBM50527223', 'AKOS040733772', 'BM180874', 'MS-26003', 'HY-102059', 'CS-0022885', 'E73477', 'EN300-1698811', 'Z3033793848', 'MOZ-IN-2', 'MOZ-IN-2', '2055397-88-9']"	372.069239	1.36326	both	mcebio	pluskal_mce_1D1_K13_id
AQFFXPQJLZFABJ-UHFFFAOYSA-N	AQFFXPQJLZFABJ	CC(C)Oc1cc2c(cc1)c(=O)c1c(ccc(C(=O)O)c1)o2	CC(C)Oc1cc2c(cc1)c(=O)c1c(ccc(C(=O)O)c1)o2	33458-93-4	['33458-93-4', 'AH 6809', '6-Isopropoxy-9-oxoxanthene-2-carboxylic acid', 'AH-6809', 'AH6809', '6-isopropoxy-9-oxo-9h-xanthene-2-carboxylic acid', '9-oxo-6-propan-2-yloxyxanthene-2-carboxylic acid', '6-(1-Methylethoxy)-9-oxo-9H-xanthene-2-carboxylic acid', '9H-Xanthene-2-carboxylic acid, 6-(1-methylethoxy)-9-oxo-', '6-Isopropoxy-9-xanthone-2-carboxylic acid', 'Tocris-0671', 'SR-01000597664', 'NU957VN2AW', 'GTPL1896', 'SCHEMBL1163801', 'CHEMBL1317823', 'BDBM85184', 'CHEBI:95289', 'DTXSID80187106', 'HMS3266H17', 'HMS3411O12', 'HMS3648F13', 'HMS3675O12', 'EX-A7711', 'PDSP1_001548', 'PDSP2_001532', 'AKOS024458601', 'CS-1549', 'NSC_119461', 'NCGC00024721-01', '6-Isopropoxy-9-xanthone-2-carboxylicacid', 'BS-52004', 'HY-10418', 'CAS_33458-93-4', 'DB-359128', 'E85579', 'A913344', 'L000101', 'J-019193', 'SR-01000597664-1', 'SR-01000597664-2', 'BRD-K59339270-001-01-8', 'Q27074359', 'AH6809, >=98%, crystalline solid or supercooled liquid', '9-OXO-6-(PROPAN-2-YLOXY)-9H-XANTHENE-2-CARBOXYLIC ACID', 'AQFFXPQJLZFABJ-UHFFFAOYSA-N', '33458-93-4', 'AH 6809', '33458-93-4']	298.084124	2.957530000000001	positive	mcebio	pluskal_mce_1D1_K14_id
LCFFREMLXLZNHE-GBOLQPHISA-N	LCFFREMLXLZNHE	CC(C)(C=C(C#N)C(=O)N1CCCC(n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1	CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1	Rilzabrutinib	['Rilzabrutinib', 'PRN1008', '1575596-29-0', 'PRN-1008', '1575591-66-0', 'Rilzabrutinib, (E)-', '5G1WE425BI', '(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile', '(R)-2-(3-(4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile', 'PRN1008, (E)-', 'PRN-1008, (E)-', '(R,E)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile', '(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile', '2-((3R)-2-(4-Amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo(3,4-d)pyrimidin-1-yl)piperdine-1-carbonyl)-4-methyl-4(4-(oxetan-3-yl)piperazin-1-yl-(E)-pent-2-enenitrile', 'Rilzabrutinib [INN]', 'Rilzabrutinib [USAN]', 'UNII-NWN58M4F5T', 'Rilzabrutinib (USAN/INN)', 'Rilzabrutinib [USAN:INN]', 'NWN58M4F5T', 'UNII-5G1WE425BI', 'GTPL9993', 'CHEMBL3702854', 'SCHEMBL15506003', 'BDBM143212', 'EX-A4524', 'PRN 1008', 'BDBM50557485', 'NSC812901', 'WHO 10966', 'AKOS040735411', 'NSC-812901', 'Example 31 [WO2014039899]', 'AC-36557', 'MS-31034', 'HY-112166', 'CS-0043590', 'D11873', 'D87222', 'EN300-1608336', 'EN300-7487650', 'US8940744, 31', 'Q50825085', '(2E)-2-[(E)-(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile', '(E/Z)-(R)-2-(3-(4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile', '1-Piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (alphaE/Z,3R)-', '1-Piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1Hpyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (3R)-', '2-[(3R)-3-[3-(2-fluoro-4-phenoxyphenyl)-4-imino-1H,2H,4H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile', '2416219-30-0', 'Rilzabrutinib', 'PRN1008', '1575596-29-0']	665.323814	2.3015100000000013	both	mcebio	pluskal_mce_1D1_K14_id
XPIHPLVWOUDMPF-UHFFFAOYSA-N	XPIHPLVWOUDMPF	CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1	CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1	Acrizanib	['Acrizanib', '1229453-99-9', 'Acrizanib [INN]', 'LHA510', 'N-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-((6-((methylamino)methyl)pyrimidin-4-yl)oxy)-1H-indole-1-carboxamide', 'CHEMBL4076112', 'LHA-510', 'F2CB8801I3', '1H-Indole-1-carboxamide, 5-((6-((methylamino)methyl)-4-pyrimidinyl)oxy)-N-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-', '5-((6-((Methylamino)methyl)pyrimidin-4-yl)oxy)-N-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-1H-indole-1-carboxamide', '5-({6-[(methylamino)methyl]pyrimidin-4-yl}oxy)-N-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-indole-1-carboxamide', '5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide', 'Acrizanib (LHA510)', 'UNII-F2CB8801I3', 'SCHEMBL2498599', 'GTPL12782', 'EX-A3028', 'BDBM50270432', 's6763', 'ZB1557', 'AKOS037648575', 'compound 35 [PMID: 29400470]', 'AC-36313', 'BS-14686', 'HY-109020', 'CS-0030518', 'G16434', 'A927999', 'N-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-(6-((methylamino)methyl)pyrimidin-4-yloxy)-1H-indole-1-carboxamide', 'N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-({6-[(methylamino)methyl]pyrimidin-4-yl}oxy)indole-1-carboxamide', 'Acrizanib', 'Acrizanib', '1229453-99-9']	445.147407	1.93223	both	mcebio	pluskal_mce_1D1_K14_id
WEUSXIBCGCFOQR-UHFFFAOYSA-N	WEUSXIBCGCFOQR	Cc1c([N+](=O)[O-])c2c(cc1)oc(C(F)(F)F)cc2=O	Cc1c([N+](=O)[O-])c2c(cc1)oc(C(F)(F)F)cc2=O	Bragsin1	['Bragsin1', '369631-68-5', '6-methyl-5-nitro-2-(trifluoromethyl)-4H-chromen-4-one', '6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one', 'SCHEMBL21623587', 'WEUSXIBCGCFOQR-UHFFFAOYSA-N', 'STK838873', 'AKOS001659346', 'AKOS040741451', 'MS-23871', '6-methyl-5-nitro-2-trifluoromethylchromone', 'HY-111549', 'CS-0087107', 'EU-0009136', 'VU0061033-1', 'G13141', 'SR-01000472139', 'SR-01000472139-1', 'DY5', 'J3.501.308C', '2-(Trifluoromethyl)-5-nitro-6-methyl-4H-1-benzopyran-4-one', 'Bragsin1', 'Bragsin1', '369631-68-5']	273.024892	3.0098600000000006	missing	mcebio	pluskal_mce_1D1_K14_id
BOKQALWNGNLTOC-UHFFFAOYSA-N	BOKQALWNGNLTOC	O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1c(F)cc(F)cc1	O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1c(F)cc(F)cc1	Mitochonic acid 5	['Mitochonic acid 5', '1354707-41-7', '4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid', 'MA-5', 'Mitochonic acid 5(MA-5)', 'MA-5; Mitochonic Acid 5', 'Mitochonic acid 5(MA-5)?', 'SCHEMBL15747705', 'BOKQALWNGNLTOC-UHFFFAOYSA-N', 'MA-5; MA 5; MA5', 'BCP34060', 'EX-A3615', 'MFCD31657404', 'AKOS040759376', 'BS-44376', 'HY-111536', 'CS-0043233', 'D80284', '4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-4-oxo-butanoic acid', '4-(2,4-Difluorophenyl)-2-(1H-indole-3-yl)-4-oxobutanoic acid', 'Mitochonic acid 5', 'Mitochonic acid 5', '1354707-41-7']	329.08635	3.349460000000001	negative	mcebio	pluskal_mce_1D1_K14_id
OLIIUAHHAZEXEX-UHFFFAOYSA-N	OLIIUAHHAZEXEX	CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1	CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1	GSK429286A	['GSK429286A', '864082-47-3', 'N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide', 'RHO-15', 'N-(6-fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-4-(4-(trifluoromethyl)phenyl)-1,4,5,6-tetrahydropyridine-3-carboxamide', 'GSK 429286', 'N-(6-Fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-4-(4-(trifluoromethyl)-phenyl)-1,4,5,6-tetrahydropyridine-3-carboxamide', 'C21H16F4N4O2', 'N-(6-fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyridine-3-carboxamide', 'dihydropyridone indazole', 'N-(6-FLUORO-1H-INDAZOL-5-YL)-2-METHYL-6-OXO-4-[4-(TRIFLUOROMETHYL)PHENYL]-1,4,5,6-TETRAHYDRO-3-PYRIDINECARBOXAMIDE', 'CHEMBL375312', 'GTPL9356', 'SCHEMBL2801740', 'BDBM14055', 'CHEBI:91332', 'dihydropyridone indazole amide 15', 'DTXSID70463946', 'BCPP000217', 'HMS3244C07', 'HMS3244C08', 'HMS3244D07', 'HMS3265C03', 'HMS3265C04', 'HMS3265D03', 'HMS3265D04', 'HMS3654N12', 'HMS3750C21', 'AMY39943', 'BCP01975', 'EX-A1119', 'GSK-429286A', 'GSK429286A?', 'GSK 429286 A', 'HB2290', 'MFCD16618404', 's1474', 'RHO-15(GSK429286A)', 'AKOS024457773', 'BCP9000743', 'CCG-269030', 'CS-0095', 'compound 15 [PMID: 17201405]', 'NCGC00346096-02', 'NCGC00346096-10', 'AC-32842', 'AS-16226', 'HY-11000', 'SW219547-1', 'F15260', 'J-523140', 'BRD-A10523515-001-01-2', 'Q27163215', '4-[4-(Trifluoromethyl)phenyl]-N-(6- Fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-1,4,5,6-tet rahydro-3-pyridinecarboxamide', 'N-(6-Fluoro-1h-ndazol-5-yl)-2-methyl-6-Oxo-4-(4-(trfluoromethyl)phenyl)-1,4,5,6-tetrahydropyrdne-3-carboxamde', 'N-(6-fluoro-2H-indazol-5-yl)-2-methyl-6-oxo-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridine-3-carboxamide', 'GSK-429286', '4-[4-(TRIFLUOROMETHYL)PHENYL]-N-(6-FLUORO-1H-INDAZOL-5-YL)-2-METHYL-6-OXO-1,4,5,6-TETRAHYDRO-3-PYRIDINECARBOXAMIDE', 'FT-0735355', 'GSK 429286A;GSK-429286A', 'J3.573.349C', 'GSK429286A', 'GSK429286A', '864082-47-3']	432.120939	3.318550000000001	both	mcebio	pluskal_mce_1D1_K14_id
GUYKCXXNIKKSBC-UHFFFAOYSA-N	GUYKCXXNIKKSBC	CS(=O)(=O)Nc1c(Cl)ncc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(F)cc2)c1	CS(=O)(=O)Nc1c(Cl)ncc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(F)cc2)c1	MTX-211	['MTX-211', '1952236-05-3', 'N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]pyridin-3-yl]methanesulfonamide', 'MTX211', 'N-(2-chloro-5-(4-((3-chloro-4-fluorophenyl)amino)quinazolin-6-yl)pyridin-3-yl)methanesulfonamide', 'N-(2-chloro-5-{4-[(3-chloro-4-fluorophenyl)amino]quinazolin-6-yl}pyridin-3-yl)methanesulfonamide', 'SCHEMBL17845979', 'BDBM605270', 'AMY16799', 'BCP25988', 'CDD23605', 'EX-A1821', 'MTX 211?', 'MTX-211?', 'NSC787583', 'NSC803248', 's6541', 'AKOS037515564', 'CS-7929', 'NSC-787583', 'NSC-803248', 'US11673876, Comparative Compound 2', 'AC-30347', 'MS-28867', 'HY-107364', 'N16958', 'MTX-211; MTX211; MTX 211,1952236-05-3', 'MTX 211', 'MTX-211', 'MTX-211', '1952236-05-3']	477.022929	3.302530000000001	both	mcebio	pluskal_mce_1D1_K14_id
FGTCROZDHDSNIO-UHFFFAOYSA-N	FGTCROZDHDSNIO	O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(NCc2ccnc3ccccc23)ccs1	O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(NCc2ccnc3ccccc23)ccs1	OSI-930	['OSI-930', '728033-96-3', 'OSI 930', 'OSI930', '3-((quinolin-4-ylmethyl)amino)-N-(4-(trifluoromethoxy)phenyl)thiophene-2-carboxamide', '3-(quinolin-4-ylmethylamino)-N-(4-(trifluoromethoxy)phenyl)thiophene-2-carboxamide', 'G1PEG5Q9Y2', '3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide', 'CHEMBL1614710', '3-[(quinolin-4-ylmethyl)amino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide', 'UNII-G1PEG5Q9Y2', 'C22H16F3N3O2S', '3-[(4-Quinolinylmethyl)amino]-N-[4-(trifluoromethoxy)phenyl]-2-thiophenecarboxamide', 'MLS006010277', 'SCHEMBL633719', 'GTPL9383', 'OSI 930 [WHO-DD]', 'CHEBI:91433', 'DTXSID60993606', 'HMS3295O11', 'HMS3654H03', 'BCP02118', 'EX-A2118', 'BDBM50356877', 'NSC766887', 'NSC800811', 's1220', 'AKOS026750567', 'BCP9001037', 'CCG-264867', 'CS-0174', 'DB05913', 'NSC-766887', 'NSC-800811', 'SB16588', 'NCGC00263159-01', 'NCGC00263159-08', 'NCGC00263159-10', 'AC-32066', 'AS-55949', 'HY-10204', 'SMR004701347', 'NS00069671', 'SW219794-1', 'F20785', 'J-511431', 'BRD-K25340465-001-01-2', 'Q27163281', '3-{[(Quinolin-4-yl)methyl]amino}-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide', 'n-(4-trifluoromethoxyphenyl) 3-[(quinolin-4-ylmethyl)amino]thiophene-2-carboxamide', '2-THIOPHENECARBOXAMIDE, 3-((4-QUINOLINYLMETHYL)AMINO)-N-(4-(TRIFLUOROMETHOXY)PHENYL)-', 'OSI-930', 'OSI-930', '728033-96-3']	443.091532	4.297830000000003	missing	mcebio	pluskal_mce_1D1_K14_id
XXJWYDDUDKYVKI-UHFFFAOYSA-N	XXJWYDDUDKYVKI	COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1	COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1	Cediranib	['Cediranib', '288383-20-0', 'Recentin', 'AZD2171', 'Cedirannib', 'Cediranib (AZD2171)', 'AZD-2171', '4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazoline', 'AZD 2171', 'Cediranib free base', '4-(4-Fluoro-2-methylindol-5-yloxy)-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline', '4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline', '4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline', 'NQU9IPY4K9', 'ZD-2171', 'CHEMBL491473', '288383-20-0 (free base)', '4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazoline', 'Quinazoline,4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]-', 'Cediranib [INN]', 'Kinome_3318', 'NSC-732208', 'Cediranib (USAN/INN)', 'UNII-NQU9IPY4K9', 'Cediranib [USAN:INN:BAN]', 'C25H27FN4O3', '4-(4-fluoro-2-methylindol-5-yloxy)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazoline', '4-((4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY)-6-METHOXY-7-(3-PYRROLIDIN-1-YLPROPOXY)QUINAZOLINE', 'Quinazoline, 4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxy-7-(3-(1-pyrrolidinyl)propoxy)-', 'Quinazoline, 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]-', 'Cediranib,AZD2171', 'AZD2171, Cediranib', 'CEDIRANIB [USAN]', 'CEDIRANIB [MART.]', 'CEDIRANIB [WHO-DD]', 'SCHEMBL63147', 'MLS006010063', 'GTPL5664', 'CHEBI:94782', 'DTXSID10183035', 'XXJWYDDUDKYVKI-UHFFFAOYSA-N', 'BCPP000295', 'HMS3654G05', 'HMS3674G17', 'HMS3744O21', 'AMY16021', 'BCP01378', 'EX-A2039', 'BDBM50331096', 'MFCD09954115', 'NSC755606', 'NSC800069', 's1017', 'AKOS005145767', 'BCP9000500', 'CCG-264679', 'CS-0119', 'DB04849', 'ES-0052', 'NSC-755606', 'NSC-800069', 'SB16536', 'ZD 2171', 'NCGC00263097-01', 'NCGC00263097-09', 'AC-25033', 'HY-10205', 'SMR004701223', 'NS00069640', 'SW219261-1', 'A24280', 'D08881', 'Q-101399', 'Q5057052', 'BRD-K86930074-001-01-9', '4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-6-methoxy-7-(3-pyrrolidin-1-yl-propoxy)-quinazoline', 'AV3', 'AZD-2171 maleate', 'Cediranib (AZD217)', 'Cediranib dihydrochloride', 'Cediranib - AZD2171', 'FT-0751000', 'EC-000.2328', 'Cediranib', 'Cediranib', '288383-20-0']	450.206719	2.46303	positive	mcebio	pluskal_mce_1D1_K14_id
NVWKNQGHVMMAJW-UHFFFAOYSA-N	NVWKNQGHVMMAJW	COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1	COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1	linperlisib	['linperlisib', '1702816-75-8', 'pi3Kdelta-IN-2', 'PI3K(delta)-IN-2', 'YY-20394', '05HYK3CV9N', 'N-[5-[6-fluoro-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylquinazolin-4-yl]-2-methoxypyridin-3-yl]methanesulfonamide', 'Methanesulfonamide, N-(5-(6-fluoro-8-((4-(1-hydroxy-1-methylethyl)-1-piperidinyl)methyl)-2-(4-morpholinyl)-4-quinazolinyl)-2-methoxy-3-pyridinyl)-', 'N-(5-(6-Fluoro-8-((4-(2-hydroxypropan-2-yl) piperidin-1-yl)methyl)-2-morpholinoquinazolin-4-yl)-2-methoxypyridin-3-)methanesulfonamide', 'LINPERLISIB [INN]', 'PI3Kd-IN-2', 'PI3Ko-IN-2', 'UNII-05HYK3CV9N', 'PI3K.DELTA.-IN-2', 'LINPERLISIB [WHO-DD]', 'PI3K|A-IN-2', 'PI3K -IN-2', 'CHEMBL4574601', 'SCHEMBL18032489', 'GTPL10466', 'US9656996, Compound 10', 'BDBM309960', 'BCP20830', 'CTC81675', 'EX-A1436', 'PI3K(c)(1/2)-IN-2', 'AKOS040758994', 'CS-6973', 'YY20394', 'compound 10 [US20160244432]', 'YY-20394; PI3K|A-IN-2', 'AC-35638', 'MS-30506', 'HY-102031', 'N-[5-(6-fluoro-8-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-2-(morpholin-4-yl)quinazolin-4-yl)-2-methoxypyridin-3-yl]methanesulfonamide', 'N-[5-[6-fluoro-8-[[4-(1-hydroxy-1-methylethyl)-1-piperidinyl]methyl]-2-(4-morpholinyl)-4-quinazolinyl]-2-methoxy-3-pyridinyl]-methanesulfonamide', 'linperlisib', 'Linperlisib', '1702816-75-8']	588.253018	0.9437200000000014	both	mcebio	pluskal_mce_1D1_K14_id
DYGBNAYFDZEYBA-UHFFFAOYSA-N	DYGBNAYFDZEYBA	COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(COCC4)c(=O)[nH]3)CC3CC3)CC2)cc1	COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(COCC4)c(=O)[nH]3)CC3CC3)CC2)cc1	NVP-TNKS656	['NVP-TNKS656', '1419949-20-4', 'TNKS656', 'NVP-TNKS-656', 'TNKS-656', 'N-(Cyclopropylmethyl)-2-(4-(4-methoxybenzoyl)piperidin-1-yl)-N-((4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl)acetamide', 'CHEMBL2419706', 'N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide', '1-Piperidineacetamide, N-(cyclopropylmethyl)-4-(4-methoxybenzoyl)-N-[(3,5,7,8-tetrahydro-4-oxo-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-', 'N-(Cyclopropylmethyl)-2-(4-(4-methoxybenzoyl)piperidin-1-yl)-N-((4-oxo-4,5,7,8-tetrahydro-3H-pyrano[4,3-d]pyrimidin-2-yl)methyl)acetamide', 'N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-({4-oxo-3H,4H,5H,7H,8H-pyrano[4,3-d]pyrimidin-2-yl}methyl)acetamide', 'NVPTNKS656', 'NVP-TNKS 656', 'TNK-S656', 'TNKS 656', 'YE73635MQC', 'SCHEMBL14638273', 'SCHEMBL21843258', 'GTPL10674', 'DYGBNAYFDZEYBA-UHFFFAOYSA-N', 'BCP28685', 'EX-A2627', 'BDBM50439791', 'AKOS027323458', 'CCG-269654', 'example 5 [WO2013012723A1]', 'compound 43 [PMID: 23844574]', 'NCGC00390606-01', 'NCGC00390606-02', 'AC-33044', 'AS-75191', 'HY-13990', 'S7238', 'C72648', 'A901730', 'N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide', 'N-(Cyclopropylmethyl)-4-(4-methoxybenzoyl)-N-[(3,5,7,8-tetrahydro-4-oxo-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-1-piperidineacetamide', 'N-Cyclopropylmethyl-2-[4-(4-methoxy-benzoyl)-piperidin-1-yl]-N-(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-ylmethyl)-acetamide', 'NVP-TNKS656', 'NVP-TNKS656', '1419949-20-4']	494.25292	2.403340000000001	both	mcebio	pluskal_mce_1D1_K15_id
GJNDXQBALKCYSZ-RYUDHWBXSA-N	GJNDXQBALKCYSZ	CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O	CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	CID 6993119	['CID 6993119', 'H-VAL-PHE-OH', '3918-92-1', 'L-valyl-L-phenylalanine', 'valylphenylalanine', 'VAL-PHE', 'L-Phenylalanine, L-valyl-', 'CHEMBL8486', 'CHEBI:75016', '(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-phenylpropanoic acid', '(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoic acid', '(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate', 'L-Val-L-Phe', '(S)-2-((S)-2-Amino-3-methylbutanamido)-3-phenylPropanoic acid', 'VF dipeptide', 'V-F Dipeptide', 'Valyl-Phenylalanine', 'Valine Phenylalanine dipeptide', 'Valine-Phenylalanine dipeptide', 'SCHEMBL7335375', 'DTXSID80959966', '75946-40-6', 'BDBM50142287', 'MFCD00020423', 'AKOS010421061', 'CS-7910', 'BS-49068', 'HY-107378', 'E78082', 'EN300-16256474', 'Q27145075', '(S)-2-((S)-2-Amino-3-methyl-butyrylamino)-3-phenyl-propionic acid', 'L-Val-L-Phe-OH', 'DS-012099', 'Valylphenylalanine; H-VAL-PHE-OH', 'CID 6993119', 'L-Valyl-L-phenylalanine', '3918-92-1']	264.147393	0.7270899999999998	both	mcebio	pluskal_mce_1D1_K15_id
ZAJXXUDARPGGOC-UHFFFAOYSA-N	ZAJXXUDARPGGOC	C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1	C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1	451492-95-8	['451492-95-8', 'AV-412 free base', 'AV-412 (free base)', 'MP-412', 'MP-412 free base', 'N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl)quinazolin-6-yl)acrylamide', 'N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide', 'AV-412(MP-412)', '41OXH4FE7B', 'CHEMBL2138625', 'AV412', 'AV 412', '2-Propenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl)-6-quinazolinyl)-', '2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-', 'N-(4-(3-chloro-4-fluorophenylamino)-7-(3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl)quinazolin-6-yl)acrylamide', 'UNII-41OXH4FE7B', 'HMS3244M15', 'AV412(Free base)', 'SCHEMBL1818495', 'AV-412 free base;MP-412', 'DTXSID10196403', 'EX-A755', 'BCPP000375', 'HMS3244M16', 'HMS3244N15', 'BCP01955', 'BDBM50468245', 'HY-10346A', 'MFCD16038939', 'MP-312', 'NSC799340', 'AKOS027251058', 'BCP9000342', 'NSC-799340', 'NCGC00263195-01', 'NCGC00263195-04', 'AC-36037', 'AS-16187', 'FT-0700308', 'NS00071666', 'A872418', 'J-523023', 'Q27258451', '2-propenamide,n-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl)-6-quinazolinyl)-', 'N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-2-propenamide', '2-Propenamide,N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl]-6-quinazolinyl]-', '451492-95-8', 'AV-412 (free base)', '451492-95-8']	506.199715	3.042940000000001	both	mcebio	pluskal_mce_1D1_K15_id
XLGSEOAVLVTJDH-UHFFFAOYSA-N	XLGSEOAVLVTJDH	O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2	O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2	AUDA	['AUDA', '479413-70-2', '12-(3-(Adamantan-1-yl)ureido)dodecanoic acid', '12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid', 'CHEMBL215387', 'MFCD12912267', '12-[[(tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]amino]-dodecanoic acid', '12-(1-adamantylcarbamoylamino)dodecanoic Acid', 'Urea-based compound, 18', 'MLS002415562', 'SCHEMBL120588', 'BDBM25737', 'DTXSID20435153', 'HMS2204E15', 'HMS3332K06', 'HMS3650M09', 'HMS3743K13', 'AUDA, >=98% (HPLC)', 'AKOS037649195', 'AC-32579', 'BS-17099', 'PD119523', 'SMR001339077', 'HY-108570', 'CS-0029182', 'NS00096512', 'S0752', '12-(3-adamantan-1-yl-ureido)-dodecanoic acid', 'D81052', 'SR-01000860315', 'SR-01000860315-2', '12-(3-((3s,5s,7s)-Adamantan-1-yl)ureido)dodecanoic acid', '12-{[(ADAMANTAN-1-YL)CARBAMOYL]AMINO}DODECANOIC ACID', 'AUDA', 'AUDA', '479413-70-2']	392.303893	5.240000000000005	both	mcebio	pluskal_mce_1D1_K15_id
JQSHBVHOMNKWFT-UHFFFAOYSA-N	JQSHBVHOMNKWFT	c1cnc2cc3c(cc2n1)C1CNCC3C1	c1cnc2cc3c(cc2n1)C1CNCC3C1	Varenicline	['Varenicline', '249296-44-4', '6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene', 'Varenicline (INN)', 'CHEMBL556954', 'CP-526555', 'NCGC00247735-01', 'NCGC00247735-02', 'CHEMBL1396', 'SCHEMBL225687', '6,7,8,9-tetrahydro-6,10-methano-6H-pyrazino(2,3-h)benzazepine', '(6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline', 'DTXSID40861516', 'CP 526555; Champix; Chantix', 'BCP01413', 'BDBM50166908', 's6985', 'AKOS005145561', 'CS-0396', 'DB01273', 'SB17430', 'NCGC00247735-03', 'HY-10019', 'MS-23161', 'NS00000682', 'D08669', 'AB01568242_01', 'EN300-1695307', 'A849621', 'J-501695', 'Q56433825', '7,8,9,10-tetrahydro- 6,10-methano- 6H-pyrazino (2,3-h)(3) benzazepine', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino-[2,3-h][3]benzazepine', '5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-Triazatetracyclo[10.3.1.02, 11.04,9]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-Triazatetracyclo[10.3.1.02,11,04,9]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino[2,3-h][3]benzazepine(Varenicline)', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene; dihydrochloride', '7,8,9,10-tetrahydro-6h-6,10-methanoazepino[4,5-g]quinoxaline', 'DB-015064', '6,10-Methano-7,8,9,10-tetrahydro-1,4,8-triaza-6H-cyclohepta[b]naphthalene', 'CP 526555', 'Varenicline', 'Varenicline', '249296-44-4']	211.110947	1.2660599999999995	positive	mcebio	pluskal_mce_1D1_K15_id
FNHKPVJBJVTLMP-UHFFFAOYSA-N	FNHKPVJBJVTLMP	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Regorafenib	['Regorafenib', '755037-03-7', 'BAY 73-4506', 'Stivarga', '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide', 'Regorafenibum', 'BAY73-4506', 'Regorafenib (BAY 73-4506)', 'BAY-73-4506', '4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'UNII-24T2A1DOYB', 'REGORAFENIB ANHYDROUS', '24T2A1DOYB', 'CHEBI:68647', 'Bay-734506', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'CHEMBL1946170', 'DTXSID60226441', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)-3-fluorophenoxy)-n-methylpyridine-2-carboxamide', 'Regorafenib-13C-d3', 'Stivarga (TN)', 'Regorafenib (BAY73-4506,Fluoro-Sorafenib)', 'UNII-MGN125FS9D', 'BAY73-4506 hydrochloride', 'REGORAFENIB (USP-RS)', 'CHEBI:68646', 'DTXSID70144349', 'REGORAFENIB (USP MONOGRAPH)', 'Regorafenib [INN]', 'Regorafenib [USAN:INN]', 'C21H15ClF4N4O3', 'Fluoro-Sorafenib', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl}amino)-3-fluorophenoxy)-N-methylpyridine-2-carboxamide', 'REGORAFENIB [MI]', 'Regorafenib (USAN/INN)', 'REGORAFENIB [VANDF]', 'REGORAFENIB [WHO-DD]', 'MLS006010303', 'Regorafenib crystalline form I', 'SCHEMBL432230', 'Regorafenib,BAY 73-4506', 'GTPL5891', 'DTXCID8066840', 'DTXCID60148932', 'EX-A058', 'L01XE21', 'BCPP000352', 'HMS3654K16', 'HMS3672E15', '755037-03-7 , Regorafenib', 'BCP02105', 'BKD17855', 'BDBM50363397', 'MFCD16038047', 'NSC763932', 'NSC800865', 's1178', 'AKOS015951107', 'AM81251', 'BCP9000384', 'CCG-269571', 'CS-0170', 'DB08896', 'NSC-763932', 'NSC-800865', 'SB16819', 'NCGC00263138-01', 'NCGC00263138-13', 'NCGC00263138-19', '2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '835621-08-4', 'AC-25075', 'AC-31116', 'AS-16304', 'HY-10331', 'SMR004701370', 'FT-0674338', 'NS00040710', 'R0142', 'SW218097-2', 'cas:835621-07-3;Regorafenib hydrochloride', 'A25020', 'D10138', 'AB01565826_02', 'SR-01000941571', 'Q3891664', 'SR-01000941571-1', 'BRD-K16730910-001-02-4', 'Z2235801830', '755037-03-7 (anhydrous); 1019206-88-2 (hydrate)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide', '4{4-[3-(4-chloro-3-trifluoromethylphenyl)-ureido]-3-fluorophenoxy}-pyridine-2-carboxylic acid methylamide', 'Regorafenib;1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(2-fluoro-4-(2-(methylcarbamoyl)pyridin-4-yloxy)phenyl)urea', 'Regorafenib - BAY 73-4506', 'BAY 734506', '1019206-88-2', 'Regorafenib (monohydrate)', 'regorafenib monohydrate', 'Regorafenib hydrate', 'Regorafenib hydrate [JAN]', '4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate', 'MGN125FS9D', 'BAY 73-4506 monohydrate', 'Regorafenib monohydrateBAY 73-4506', 'Regorafenib hydrate (JAN)', '2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-3-fluorophenoxy)-N-methyl-, hydrate (1:1)', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-n-methylpyridine-2-carboxamide;hydrate', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide hydrate', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide hydrate', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide monohydrate', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide--water (1/1)', 'REGORAFENIB [USAN]', 'BAY-734506 monohydrate', 'REGORAFENIB [USP-RS]', 'SCHEMBL2554008', 'AMY9175', 'REGORAFENIB [ORANGE BOOK]', 'REGORAFENIB [USP MONOGRAPH]', 'BCP06668', 'BAY-73-4506 MONOHYDRATE', 'EX-A058-1', 'HY-10331A', 'MFCD17170366', 's5077', 'AKOS025401817', 'CCG-269698', 'CS-1205', 'SB16820', 'AC-25914', 'AS-75083', '4599H', 'FT-0700517', 'REGORAFENIB MONOHYDRATE [EP MONOGRAPH]', 'D10137', 'F15268', 'A854964', 'Q27137075', '4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide monohydrate', '4-{4-[({[4-chloro-3-(trifluoromethyl)-phenyl]amino}carbonyl)amino]-3-fluorophenoxy}-N-methylpyridine-2-carboxamide monohydrate', 'BAY 73-4506 (monohydrate)', 'Regorafenib', 'Regorafenib (monohydrate)', '1019206-88-2']	482.076881	3.893340000000001	both	mcebio	pluskal_mce_1D1_K15_id
HWGQMRYQVZSGDQ-HZPDHXFCSA-N	HWGQMRYQVZSGDQ	Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1	Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1	Talazoparib	['Talazoparib', '1207456-01-6', 'BMN-673', 'BMN 673', 'BMN673', 'Talazoparib (BMN 673)', 'Talzenna', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one', 'LT-673', 'UNII-9QHX048FRV', '9QHX048FRV', 'Talazoparib(BMN-673)', '(8s,9r)-5-Fluoro-8-(4-Fluorophenyl)-9-(1-Methyl-1h-1,2,4-Triazol-5-Yl)-2,7,8,9-Tetrahydro-3h-Pyrido[4,3,2-De]phthalazin-3-One', '3H-Pyrido(4,3,2-de)phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-, (8S,9R)-', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one', 'Talazoparib [USAN:INN]', 'talazoparibum', 'C19H14F2N6O', '4pjt', '(8S,9R)-5-FLUORO-8-(4-FLUOROPHENYL)-9-(1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-2,7,8,9-TETRAHYDRO-3H-PYRIDO(4,3,2-DE)PHTHALAZIN-3-ONE', '2YQ', 'TALAZOPARIB [MI]', 'TALAZOPARIB [INN]', 'Talazoparib (USAN/INN)', 'TALAZOPARIB [USAN]', 'Talazoparib (BMN-673)', 'TALAZOPARIB [WHO-DD]', '(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-3H-pyrido[4,3,2-de]phthalazine-3-one', 'GTPL8313', 'SCHEMBL2299348', 'CHEMBL3137320', 'BMN673,BMN-673', 'L01XX60', 'HWGQMRYQVZSGDQ-HZPDHXFCSA-N', 'DTXSID001025928', 'AMY27900', 'EX-A1356', '(8S,9R)-BMN 673', 'BDBM50084621', 'MFCD22666357', 'NSC767125', 'AKOS027250735', 'AKOS040758983', 'CS-0937', 'DB11760', 'NSC-767125', 'NCGC00390231-01', 'AC-30927', 'AS-57491', 'HY-16106', 'LT 00673', 'NS00072968', 'S7048', 'SW219655-1', 'PF-06944076', 'D10732', 'A892079', 'EN300-20176329', 'Q25100990', 'Q27453411', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(1-methyl-1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.3.1.0,5,13]trideca-1,5,7,9(13)-tetraen-4-one', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one;BMN-673', '1373431-65-2', 'Talazoparib tosylate', 'BMN 673TS', 'BMN-673TS', 'Talazoparib tosylate [USAN]', 'TALAZOPARIB TOSILATE', '02WK9U5NZC', '1373431-65-2 (tosylate)', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one 4-methylbenzenesulfonate', 'Talazoparib tosilate (JAN)', 'Talazoparib tosylate (USAN)', '3H-Pyrido(4,3,2-de)phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-, (8S,9R)-, 4-methylbenzenesulfonate (1:1)', 'TALAZOPARIB TOSILATE [JAN]', '(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido(4,3,2-de)phthalazin-3-one MONO(4-methylbenzenesulfonate)', 'UNII-02WK9U5NZC', 'Talzenna (TN)', '(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one mono(4-methylbenzenesulfonate)', 'TalazoparibBMN-673tosylate', 'SCHEMBL2717160', 'CHEMBL3137318', 'TALAZOPARIB TOSYLATE [MI]', 'DTXSID301026468', 'EX-A1357', 'MFCD31657366', 'TALAZOPARIB TOSYLATE [WHO-DD]', 'AC-35581', 'MS-30097', 'TALAZOPARIB TOSYLATE [ORANGE BOOK]', 'HY-108413', 'CS-0028593', 'D10733', 'A903996', 'Q27231550', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;4-methylbenzenesulfonic acid', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one tosylate salt', 'Talazoparib', 'Talazoparib tosylate', '1373431-65-2']	380.119716	2.555230000000001	both	mcebio	pluskal_mce_1D1_K15_id
JQBKWZPHJOEQAO-DVPVEWDBSA-N	JQBKWZPHJOEQAO	Cc1c(COC(=O)C2=C(C3CCCO3)SC3C(C(C)O)C(=O)N23)oc(=O)o1	Cc1c(COC(=O)C2=C([C@H]3CCCO3)S[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)oc(=O)o1	Faropenem daloxate	['Faropenem daloxate', '141702-36-5', 'Faropenem medoxomil', 'Faropenem medoxil', 'SUN-A0026', 'Fropenem daloxate', 'Faropenem medoxomil [USAN]', 'BAY-56-6854', 'a-0026', '5OK523O4FU', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'A0026', 'SUN-208', 'Faropenem medoxomil (USAN)', '4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, (5R,6S)-', 'Orapem', 'UNII-5OK523O4FU', 'faropenem-medoxomil', 'BAY 566854', 'BAY 56-6854', 'A 0026', 'SCHEMBL2334640', 'SUN208', 'FAROPENEM DALOXATE [MI]', 'CHEMBL1257070', 'SUN A0026', 'SUN 208', 'CHEBI:134710', 'BAY566854', 'AKOS030526093', 'BAY-566854', 'BAY56-6854', 'CS-0390', 'DB05659', 'HY-10004', 'MS-26703', 'NS00069240', 'D08919', 'F83978', 'A911194', 'Q27095691', '(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-7-oxo-3-((2R)-tetrahydrofuran-2-yl)-4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylate', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-((R)-1-hydroxyethyl)-7-oxo-3-((R)-tetrahydrofuran-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '(5-METHYL-2-OXO-1,3-DIOXOREN-4-YL)METHYL(5R,6S)-6-((R)-1-HYDROXYETHYL)-7-OXO-3-((R)-2-TETRAHYDROFURYL)-4-THIA-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLATE', '4-Thia-1-azabicyclo(.32.0)hept-2-ene-2-carboxylic acid, 6-((1R)-1-hydroxyethyl)-7-oxo-3-((2R)-tetrahydro-2-furanyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, (5R,6S)-', '4-THIA-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 6-((1R)-1-HYDROXYETHYL)-7-OXO-3-((2R)-TETRAHYDRO-2-FURANYL)-, (5-METHYL-2-OXO-1,3-DIOXOL-4-YL)METHYL ESTER, (5R,6S)', '4-Thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(tetrahydro-2-furanyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, (5R-(3(R*),5alpha,6alpha(R*)))-', '4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester', '(5R,6S)-6-[(1R)-1-Hydroxyethyl]-7-oxo-3-[(2R)-oxolane-2-yl]-4-thia-1-azabicyclo[3.2.0]hepta-2-ene-2-carboxylic acid 5-methyl-2-oxo-1,3-dioxole-4-ylmethyl ester', 'Faropenem daloxate', 'Faropenem daloxate', '141702-36-5']	397.083138	1.67759	missing	mcebio	pluskal_mce_1D1_K15_id
SFRQIPRTNYHJHP-UHFFFAOYSA-N	SFRQIPRTNYHJHP	O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1	O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1	SHA 68	['SHA 68', '847553-89-3', 'SHA-68', 'N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide', 'CHEMBL469695', 'N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide', 'N-[(4-Fluorophenyl)methyl]tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo[3,4-a]pyrazine-7(1H)-carboxamide', 'SHA68', 'GTPL5813', 'SCHEMBL2856311', 'SHA-68;SHA68', 'DTXSID801028552', 'BCP17377', 'EX-A4987', 'XIB55389', 'BDBM50443391', 'MFCD22683843', 'AKOS024458196', 'AC-36652', 'MS-28027', 'HY-108625', 'CS-0029333', 'G14198', 'Q7390157', 'N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro[1,3]oxazolo[3,4-a]pyrazine-7(1H)-carboxamide', 'N-[(4-fluorophenyl)methyl]-3-oxo-1,1-di(phenyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[4,3-c]pyrazine-7-carboxamide', 'N-[(4-FLUOROPHENYL)METHYL]-3-OXO-1,1-DIPHENYL-TETRAHYDRO-[1,3]OXAZOLO[3,4-A]PYRAZINE-7-CARBOXAMIDE', '847555-75-3', 'SHA 68', 'SHA 68', '847553-89-3']	445.18017	3.9513700000000034	both	mcebio	pluskal_mce_1D1_K15_id
HXAUJHZZPCBFPN-QGZVFWFLSA-N	HXAUJHZZPCBFPN	NC(=O)c1cccc2c(NC(CN3CCC3)c3cc(C(F)(F)F)c(Cl)cc3)ncnc12	NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3cc(C(F)(F)F)c(Cl)cc3)ncnc12	M2698	['M2698', '1379545-95-5', 'M2698 free base', 'MSC2363318A', 'M-2698', 'MSC-2363318A', '0DXG50I4WD', 'CHEMBL4871106', '1379545-95-5 (free base)', '(S)-4-((2-(Azetidin-1-yl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)amino)quinazoline-8-carboxamide', '4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide', '4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide', '8-Quinazolinecarboxamide, 4-(((1S)-2-(1-azetidinyl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)amino)-', 'rupitasertib', 'UNII-0DXG50I4WD', 'SCHEMBL15262358', 'GTPL12721', 'HXAUJHZZPCBFPN-QGZVFWFLSA-N', 'BCP19488', 'EX-A1187', 'BDBM50574277', 'NSC795142', 'AKOS030627134', 'DB15431', 'NSC-795142', 'AC-36831', 'TS-07832', 'HY-100501', 'CS-0019628', 'M2698(MSC-2363318A)', 'G16467', 'M-2698;M 2698; MSC-2363318A; MSC 2363318A; MSC2363318A', '(S)-4-(2-(azetidin-1-yl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethylamino)quinazoline-8-carboxamide', '1SK', 'M2698', 'M2698', '1379545-95-5']	449.123023	3.286640000000002	both	mcebio	pluskal_mce_1D1_K15_id
LWXLECMNBTVASW-UHFFFAOYSA-N	LWXLECMNBTVASW	CC(=O)N1CCc2c(C1)c(N1CCCc3cc(-c4cn(C)nc4)c(C(F)F)cc31)nn2C1CCOCC1	CC(=O)N1CCc2c(C1)c(N1CCCc3cc(-c4cn(C)nc4)c(C(F)F)cc31)nn2C1CCOCC1	1936421-41-8	['1936421-41-8', 'GNE-049', '1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one', '1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-1-yl]-1-(oxan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one', 'CHEMBL4076748', '1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone', '1-(3-(7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one', '1-(3-[7-(Difluoromethyl)-6-(1-methyl-1h-pyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-1-yl]-1-(oxan-4-yl)-1h,4h,5h,6h,7h-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one', 'GNE049', 'SCHEMBL17795251', 'GTPL13247', 'LWXLECMNBTVASW-UHFFFAOYSA-N', 'BDBM50269849', 'AKOS040741795', 'AT34205', 'compound 10 [PMID: 28892380]', 'MS-29478', 'HY-108435', 'CS-0028645', 'EN300-1710062', 'Z3025851800', '9UD', '1936421-41-8', 'GNE-049', '1936421-41-8']	510.255481	3.2015200000000013	positive	mcebio	pluskal_mce_1D1_K16_id
NKLGIWNNVDPGCA-ZDYKNUMJSA-N	NKLGIWNNVDPGCA	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C2OC(=O)OC12C	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C	Davercin	['Davercin', '55224-05-0', 'Erythromycin cyclocarbonate', 'Erythromycin A cyclic 11,12-carbonate', 'Erythromycin A 11,12-carbonate', 'Erythromycin, cyclic 11,12-carbonate', '4H3125L82R', 'Dravercin', '(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione', '(3aR,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-10-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-ethyl-11-hydroxy-8-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3a,7,9,11,13,15-hexamethyldecahydro-6H-[1,3]dioxolo[4,5-c][1]oxacyclotetradecine-2,6,14(7H)-trione', 'Eritromicina A carbonato', 'Cykliczny weglan erytromycyny A', 'Erythromycin A cyclic carbonate', 'UNII-4H3125L82R', 'Carbonato ciclico de eritromicina A', 'Eritromicina A carbonato [Spanish]', 'Cykliczny weglan erytromycyny A [Polish]', 'Carbonato ciclico de eritromicina A [Spanish]', 'CHEMBL4788726', 'CHEBI:135881', 'DTXSID801031707', 's7550', 'AKOS037515854', 'CCG-270443', 'CS-6076', 'NCGC00386404-01', 'ERYTHROMYCIN CYCLOCARBONATE [WHO-DD]', 'HY-100584', 'Q27259580', '(3aR,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-10-(((2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-ethyl-11-hydroxy-8-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3a,7,9,11,13,15-hexamethyloctahy', '(3aR,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-hydroxy-8-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3a,7,9,11,13,15-hexamethyl-tetradecahydro-[1,3]dioxolo[4,5-c]oxacyclotetradecane-2,6,14-trione', '11054-95-8', 'Davercin', 'Davercin', '55224-05-0']	759.440506	2.967800000000004	positive	mcebio	pluskal_mce_1D1_K16_id
SAYGKHKXGCPTLX-UHFFFAOYSA-N	SAYGKHKXGCPTLX	NC(=O)Nc1c(C(N)=O)cc(-c2ccc(F)cc2)s1	NC(=O)Nc1c(C(N)=O)cc(-c2ccc(F)cc2)s1	TPCA-1	['TPCA-1', '507475-17-4', '5-(4-Fluorophenyl)-2-ureidothiophene-3-carboxamide', 'IKK-2 Inhibitor IV', 'TPCA1', '2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide', '[5-(p-Fluorophenyl)-2-ureido]thiophene-3-carboxamide', 'IKK 2 Inhibitor IV', 'CHEMBL257167', '9M632G86CC', 'MFCD09037541', 'GW683965', '2-((aminocarbonyl)amino)-5-(4-fluorophenyl)-3-thiophenecarboxamide', '3qfv', 'NM7', 'IKK2 Inhibitor IV', 'TPCA 1', 'MLS006011211', 'SCHEMBL717369', 'UNII-9M632G86CC', 'GTPL5986', 'CHEBI:91403', 'DTXSID50432635', 'SAYGKHKXGCPTLX-UHFFFAOYSA-N', 'HMS3229I12', 'HMS3269B09', 'HMS3295G17', 'HMS3411K20', 'HMS3651H15', 'HMS3675K20', 'HMS3742G15', 'BCP05956', 'EX-A1043', 'BDBM50230828', 's2824', 'AKOS016007076', 'CCG-206853', 'SB19540', 'TPCA-1, >=95% (HPLC)', 'NCGC00167773-01', 'NCGC00167773-03', 'AC-32885', 'AS-68375', 'HY-10074', 'SMR001834876', 'DB-014822', 'SW218246-2', 'F30163', 'A871465', '5-(4-fluorophenyl)-2-ureido-thiophene-3-carboxamide', 'BRD-K51575138-001-01-7', 'Q27078038', '5-(4-fluorophenyl)-2-ureido-thiophene-3 carboxylic acid amide', '5-(4-Fluorophenyl)-2-ureidothiophene-3-carboxylic acid amide', '5-(4-luorophenyl)-2-ureidothiophene-3-carboxylic acid amide', '3-thiophenecarboxamide,2-((aminocarbonyl)amino)-5-(4-fluorophenyl)-', '5-(4-fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide', '3-THIOPHENECARBOXAMIDE, 2-((AMINOCARBONYL)AMINO)-5-(4-FLUOROPHENYL)-', '2-[(aminocarbonyl)amino]-5-(4-fluorophenyl)-3-thiophenecarboxamide', 'SC-440', 'FT-0715683', 'UTC', 'TPCA-1', 'TPCA-1', '507475-17-4']	279.047776	1.3283600000000002	both	mcebio	pluskal_mce_1D1_K16_id
ROFVXGGUISEHAM-UHFFFAOYSA-N	ROFVXGGUISEHAM	NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2)c1	NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2)c1	546141-08-6	"['546141-08-6', 'URB597', 'URB-597', ""3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate"", 'URB 597', 'KDS-4103', 'FAAH Inhibitor II', '[3-(3-carbamoylphenyl)phenyl] N-cyclohexylcarbamate', 'C20H22N2O3', 'Org-231295', '3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate', 'PX47LB88FO', 'CHEMBL184238', ""3'-Carbamoylbiphenyl-3-yl cyclohexylcarbamate"", 'MFCD05863934', 'URB597 (KDS-4103)', ""Carbamic acid, N-cyclohexyl-, 3'-(aminocarbonyl)[1,1'-biphenyl]-3-yl ester"", ""Cyclohexyl-carbamic acid 3'-carbamoyl-biphenyl-3-yl ester"", 'SMR000524783', 'SR-01000342602', 'UNII-PX47LB88FO', ""CARBAMIC ACID, N-CYCLOHEXYL-, 3'-(AMINOCARBONYL)(1,1'-BIPHENYL)-3-YL ESTER"", ""cyclohexyl carbamic acid 3'-carbamoylbiphenyl-3-yl ester"", ""CARBAMIC ACID, CYCLOHEXYL-, 3'-(AMINOCARBONYL)[1,1'-BIPHENYL]-3-YL ESTER"", 'SCHEMBL93842', 'MLS001210199', 'MLS006012031', 'GTPL4339', 'BDBM26739', 'DTXSID70203046', 'EX-A769', 'C16H23N5O.C4H4O4', 'CHEBI:188061', 'ROFVXGGUISEHAM-UHFFFAOYSA-N', 'HMS2844K18', 'HMS3648C09', 'HMS3656B07', 'HMS3884N12', 'BCP27727', 'HB1800', 'HB2365', 's2631', 'ZINC01238258', 'AKOS000674060', 'CCG-207886', 'CS-0266', 'NCGC00165915-01', 'NCGC00165915-03', 'URB597, >=98% (HPLC), powder', 'AC-26873', 'AS-18410', 'BU140504', 'HY-10864', ""3'-carbamoylbiphenyl 3-ylcyclohexylcarbamate"", 'FT-0700483', 'NS00017274', 'SW219633-1', ""3'-CarbaMoyl-biphenyl-3-yl cyclohexylcarbaMate"", 'FAAH Inhibitor II - CAS 546141-08-6', 'A830267', 'J-523541', 'Q7865591', 'SR-01000342602-1', 'SR-01000342602-3', ""3'-CARBAMOYL-BIPHENYL-3-YL-CYCLOHEXYLCARBAMATE"", 'Cyclohexylcarbamic acid 3 -carbamoyl-biphenyl-3-yl ester', ""3'-(3-aminocarbonyl)[1,1'-biphenyl]-3-yl)-cyclohexylcarbamat"", ""3'-(aminocarbonyl)-[1,1'-biphenyl]-3-yl cyclohexylcarbamate"", ""N-Cyclohexylcarbamc acd 3'-(amnocarbonyl)[1,1'-bphenyl]-3-yl ester"", ""3'-(AMINOCARBONYL)(1,1'-BIPHENYL)-3-YL N-CYCLOHEXYLCARBAMATE"", ""Cyclohexylcarbamic acid 3'-(Aminocarbonyl)-[1,1'-biphenyl]-3- yl ester"", ""Cyclohexylcarbamic acid 3'-(Aminocarbonyl)-[1,1'-biphenyl]-3-yl ester"", '2-[(5-Methoxy-1H-indol-3-yl)methyle ne]-N-pentyl-hydrazinecarboximidamide maleate', ""3\\'-Carbamoyl-[1,1\\'-biphenyl]-3-yl cyclohexylcarbamate"", '3-(3-aminocarbonyl)[1,1-biphenyl]-3-yl)-cyclohexylcarbamat', '546141-08-6', 'URB-597', '546141-08-6']"	338.163043	2.976460000000001	missing	mcebio	pluskal_mce_1D1_K16_id
IYJSFPQYTFFTKN-PIZYVJEOSA-N	IYJSFPQYTFFTKN	NC(Cc1ccccc1)C(=O)N1CC(=Cc2cc(Cl)c(Cl)cc2)C(=O)C(=Cc2cc(Cl)c(Cl)cc2)C1	N[C@@H](Cc1ccccc1)C(=O)N1C/C(=C/c2cc(Cl)c(Cl)cc2)C(=O)/C(=C\c2cc(Cl)c(Cl)cc2)C1	1-(L-phenylalanyl)-3,5-bis(3,4-dichlorobenzylidene)piperidin-4-one	['1-(L-phenylalanyl)-3,5-bis(3,4-dichlorobenzylidene)piperidin-4-one', '1617572-02-7', '1617495-03-0', 'RA190', '1-(L-phenylalanyl)-3,5-bis(3,4-dichlorobenzylidene)piperidin-4-one hydrochloride', '(3Z,5Z)-1-[(2S)-2-amino-3-phenylpropanoyl]-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride', 'RA190 hydrochloride', 'EX-A4185', 'MFCD30738021', 'RA-190', 's6851', 'CS-6404', 'AS-84222', 'HY-100739', 'D80687', '1-(L-phenylalanyl)-3,5-bis(3,4-dichlorobenzylidene)piperidin-4-onehydrochloride', '(3Z,5Z)-1-((S)-2-amino-3-phenylpropanoyl)-3,5-bis(3,4-dichlorobenzylidene)piperidin-4-one hydrochloride', '1-(L-phenylalanyl)-3,5-bis(3,4-dichlorobenzylidene)piperidin-4-one', 'RA190', '1617495-03-0']	558.043539	6.584370000000004	both	mcebio	pluskal_mce_1D1_K16_id
YHPLKWQJMAYFCN-UHFFFAOYSA-N	YHPLKWQJMAYFCN	NCCCNCCS	NCCCNCCS	31098-42-7	['31098-42-7', 'Amifostine thiol', '2-((3-Aminopropyl)amino)ethanethiol', '2-(3-aminopropylamino)ethanethiol', 'WR 1065', 'WR-1065', 'Ethanethiol, 2-[(3-aminopropyl)amino]-', '2-[(3-aminopropyl)amino]ethanethiol', '2-[(3-aminopropyl)amino]ethane-1-thiol', 'NSC-647527', 'N-(2-mercaptoethyl)-1,3-diaminopropane', 'Ethanethiol, 2-((3-aminopropyl)amino)-', 'CHEBI:72583', '05P3K9I49L', 'NSC647527', '2-((3-Aminopropyl)amino)ethyl hydrosulfide', 'BRN 2069586', 'UNII-05P3K9I49L', 'WR1065', 'SCHEMBL38865', 'CHEMBL1201382', 'DTXSID90953197', 'AMIFOSTINE THIOL [USP-RS]', 'AKOS006273087', 'n-(2-mercaptoethyl)-1,3-propanediamine', 'MS-22792', 'NCI60_003068', 'NCI60_016501', 'HY-137864', 'CS-0142440', 'AMINOPROPYL)AMINO)ETHANETHIOL, 2-((3-', 'C07651', 'G12584', 'EN300-7240484', 'Q27104998', 'UGH', 'FT-0700628', '14653-77-1', 'WR-1065 dihydrochloride', '2-(3-aminopropylamino)ethanethiol dihydrochloride', 'Amifostine Thiol Dihydrochloride', '2-((3-Aminopropyl)amino)ethanethiol dihydrochloride', 'LE9VV16SZW', 'Ethanethiol, 2-((3-aminopropyl)amino)-, dihydrochloride', 'Amifostine thiol (dihydrochloride)', '2-(3-aminopropylamino)ethanethiol;dihydrochloride', '2-((3-AMINOPROPYL)AMINO)ETHANETHIOL 2HCL', 'WR 1065 hydrochloride', '2-[(3-Aminopropyl)amino]ethanethiol dihydrochloride', '2-[(3-aminopropyl)amino]ethane-1-thiol dihydrochloride', 'NSC345308', 'NSC-345308', 'UNII-LE9VV16SZW', '2-((3-aminopropyl)amino)ethane-1-thiol dihydrochloride', 'NSC 345308', 'Ethanethiol, 2-[(3-aminopropyl)amino]-, hydrochloride (1:2)', 'ETHANETHIOL, 2-((3-AMINOPROPYL)AMINO)-, HYDROCHLORIDE (1:2)', 'WR 1065 dihydrochloride', 'SCHEMBL21750087', 'DTXSID10163392', 'BCP24658', 'MFCD00460339', 'AKOS024457577', 'CS-7832', 'CS-W004644', 'Amifostine Thiol Dihydrochloride (90%)', 'AS-70801', 'HY-103640', 'FT-0661558', 'WR-1065, >=98% (HPLC)', 'W12622', 'EN300-7653822', '2-((3-Aminopropyl)amino)ethanethioldihydrochloride', '2-[(3-Aminopropyl)amino]ethanethiol Hydrochloride', 'A926190', 'J-008234', 'Q27282941', 'Z3069394106', 'Amifostine thiol, United States Pharmacopeia (USP) Reference Standard', '31098-42-7', 'WR-1065 dihydrochloride', '14653-77-1']	134.087769	-0.1453999999999998	positive	mcebio	pluskal_mce_1D1_K16_id
NJPHKVOXHRAPGJ-UHFFFAOYSA-N	NJPHKVOXHRAPGJ	C=C(C)C(=O)Nc1cccc(-c2c3c(C(=O)OCC)c[nH]c3ncn2)c1	C=C(C)C(=O)Nc1cccc(-c2c3c(C(=O)OCC)c[nH]c3ncn2)c1	JAK3-IN-6	['JAK3-IN-6', '1443235-95-7', 'JAK3-IN-2', 'ethyl 4-(3-methacrylamidophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate', 'BDBM153160', 'ethyl 4-[3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate', 'Selective JAK3 inhibitor 1', 'JAK3-IN-6 (Compound 2)', 'CHEMBL3650985', 'SCHEMBL15032624', 'NJPHKVOXHRAPGJ-UHFFFAOYSA-N', 'BDBM153159', 'BCP30249', 'EX-A3003', 's8684', 'ZB1524', 'AKOS037648732', 'AC-36288', 'BS-15394', 'HY-101976', 'CS-0022365', 'D80921', 'US8993756, 4-1', 'US8993756, 4-2', 'ethyl 4-{3-[(2-methylacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate', 'JAK3-IN-6', 'JAK3-IN-6', '1443235-95-7']	350.13789	2.0724399999999994	both	mcebio	pluskal_mce_1D1_K16_id
CQXADFVORZEARL-UHFFFAOYSA-N	CQXADFVORZEARL	C1COC(NC(C2CC2)C2CC2)=N1	C1COC(NC(C2CC2)C2CC2)=N1	Rilmenidine	['Rilmenidine', '54187-04-1', 'Oxaminozoline', 'Hyperium', 'N-(Dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine', 'Rilmenidine [INN]', 'N-(Dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine', 'Rilmenidia [Spanish]', 'Rilmenidinum [Latin]', '2-Oxazolamine, N-(dicyclopropylmethyl)-4,5-dihydro-', 'CHEBI:8862', 'Oxazolidine, 2-((dicyclopropylmethyl)imino)-', 'P67IM25ID8', 'DTXSID3045194', 'Rilmenidine (INN)', 'NSC664312', 'NCGC00015884-09', 'CAS-54187-04-1', 'NSC 664312; Oxaminozoline; Rilmenidene;S 3341', 'DTXCID1025194', 'SR-01000002992', 'EINECS 259-021-0', 'S 3341', 'BRN 1211287', 'UNII-P67IM25ID8', 'Hyperium (TN)', 'Methylamine, 1,1-dicyclopropyl-N-(2-oxazolinyl)-', '2-Oxazolamine, 4,5-dihydro-N-(dicyclopropylmethyl)-', 'Tocris-0790', 'ARSENICTRIFLUORIDE', 'Lopac-R-134', 'RILMENIDINE [MI]', 'Prestwick0_000982', 'Prestwick1_000982', 'Prestwick2_000982', 'Prestwick3_000982', 'Lopac0_001104', 'BSPBio_001043', 'RILMENIDINE [WHO-DD]', 'SCHEMBL114420', 'SPBio_002944', 'BPBio1_001149', 'CHEMBL289480', 'CQXADFVORZEARL-UHFFFAOYSA-N', 'HMS2089G15', 'HMS3263M10', 'Tox21_110254', 'Tox21_501104', 'BDBM50070328', 'MFCD00865924', '2-(dicyclopropylmethylamino) oxazoline', 'AKOS006273431', 'Tox21_110254_1', 'AB07513', 'CCG-205180', 'DB11738', 'LP01104', 'NSC-664312', 'SDCCGSBI-0051073.P002', 'NCGC00015884-01', 'NCGC00015884-02', 'NCGC00015884-03', 'NCGC00015884-04', 'NCGC00015884-05', 'NCGC00015884-06', 'NCGC00015884-07', 'NCGC00015884-08', 'NCGC00015884-10', 'NCGC00015884-11', 'NCGC00015884-13', 'NCGC00015884-19', 'NCGC00021689-02', 'NCGC00021689-04', 'NCGC00021689-05', 'NCGC00021689-06', 'NCGC00261789-01', '(N-dicyclopropylmethyl)-amino-2-oxazoline', 'NCI60_022181', 'SY267932', 'HY-100490', 'AB00514648', 'CS-0019423', 'EU-0101104', 'FT-0630668', 'NS00017270', 'R-134', 'D08482', 'AB00513728-09', 'EN300-8092697', 'A830020', 'L001230', 'Q967973', 'N-(Dicyclopropylmethyl)-4,5-dihydro-2-oxazolamine;', 'SR-01000002992-3', 'SR-01000002992-4', 'W-105661', 'N-(dicyclopropylmethyl)-4,5-dihydrooxazol-3-ium-2-amine', 'N-(Dicyclopropylmethyl)-N-(4,5-dihydro-1,3-oxazol-2-yl)amine', 'DB-052512', '85409-38-7', 'Rilmenidine (phosphate)', 'Rilmenidine phosphate', 'Rilmenidine dihydrogen phosphate', 'S 3341-3', '2-Oxazolamine, N-(dicyclopropylmethyl)-4,5-dihydro-, phosphate (1:1)', 'N-(dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine;phosphoric acid', '59QD64Q32M', 'N-(dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine phosphate', 'Rilmenidinephosphate', 'EINECS 287-106-2', 'UNII-59QD64Q32M', '4,5-Dihydro-N-(dicyclopropylmethyl)-2-oxazolamine phosphate (1:1)', '2-Oxazolamine, 4,5-dihydro-N-(dicyclopropylmethyl)-, phosphate (1:1)', '(Dicyclopropylmethyl)(4,5-dihydro-2-oxazolyl)ammonium dihydrogen phosphate', 'SCHEMBL1231349', 'DTXSID50234616', 'Rilmenidine for system suitability', 'RILMENIDINE PHOSPHATE [MI]', 'BCP13443', 'MFCD00875846', 'N-(dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine; phosphoric acid', 'RILMENIDINE HYDROGEN PHOSPHATE', 's7548', 'RILMENIDINE PHOSPHATE [MART.]', 'AKOS015900521', 'N-(dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine,phosphoric acid', 'RILMENIDINE PHOSPHATE [WHO-DD]', 'CCG-267224', 'HY-100490B', 'AS-15125', 'CS-0020190', 'FT-0656776', 'A14256', 'S-3341', 'A841323', 'S-3341-3', 'W-104082', 'Q27261715', 'RILMENIDINE DIHYDROGEN PHOSPHATE [EP MONOGRAPH]', '(5-Methylpyridin-2-yl)piperidin-4-yl-aminedihydrochloride', '2-((DICYCLOPROPYLMETHYL)AMINO)-2-OXAZOLINE PHOSPHATE', 'Dicyclopropylmethyl-(4,5-dihydrooxazol-2-yl)ammonium phosphate', 'Rilmenidine', 'Rilmenidine (phosphate)', '85409-38-7']	180.126263	1.1507999999999994	positive	mcebio	pluskal_mce_1D1_K16_id
LLIFMNUXGDHTRO-UHFFFAOYSA-N	LLIFMNUXGDHTRO	Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl	Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl	Ki16425	['Ki16425', '355025-24-0', 'Ki-16425', 'Ki 16425', '3-((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methylisoxazol-5-yl)benzyl)thio)propanoic acid', '3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid', '3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid', 'CHEMBL361501', '83W49JT69B', '3-((4-(4-(1-(2-Chlorophenyl)ethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl)phenyl)methylsulfanyl)propanoic acid', '3-[[[4-[4-[[[1-(2-Chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]propanoic acid', 'Propanoic acid, 3-(((4-(4-(((1-(2-chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-5-isoxazolyl)phenyl)methyl)thio)-', 'Debio 0719', 'C23H23ClN2O5S', 'CID 10367662', '3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-isoxazol-5-yl]phenyl]methylsulfanyl]propanoic acid', 'MLS006010196', 'UNII-83W49JT69B', 'GTPL2907', 'SCHEMBL3841276', 'CHEBI:91194', 'DTXSID90438772', 'HMS3654H15', 'HMS3884M09', 'AMY31199', 'BCP01848', 'EX-A2249', 'BDBM50170859', 'MFCD06798341', 's1315', 'AKOS015842002', 'BCP9000813', 'CCG-269493', 'CS-0510', 'EX-5959', 'SB19554', 'NCGC00165816-01', 'NCGC00165816-02', '3-({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoic acid', 'AC-35873', 'AS-16643', 'HY-13285', 'SMR004701298', 'FT-0705425', 'SW219841-1', 'C74828', 'A822840', 'BRD-A25569250-001-01-7', 'Q27163117', '3-(4-(4-((1-(2-chlorophenyl)ethoxy)carbonyl)-3-methylisoxazol-5-yl)benzylthio)propanoic acid', '3-(4-(4-((1-(2-chlorophenyl)ethoxy)carbonylamino)-3-methylisoxazol-5-yl)benzylthio)propanoic acid', '3-(4-[4-([1-(2-chlorophenyl)ethoxy]carbonylamino)-3-methyl-5-isoxazolyl]benzylthio) propanoic acid', '3-(4-{4-[1-(2-Chloro-phenyl)-ethoxycarbonylamino]-3-methyl-isoxazol-5-yl}-benzylsulfanyl)-propionic acid', '3-[[4-[4-[[1-(2-chlorophenyl)ethoxy-oxomethyl]amino]-3-methyl-5-isoxazolyl]phenyl]methylthio]propanoic acid', 'DB-069222', 'Ki16425', 'Ki16425', '355025-24-0']	474.101621	5.396260000000004	both	mcebio	pluskal_mce_1D1_K16_id
JCSGFHVFHSKIJH-UHFFFAOYSA-N	JCSGFHVFHSKIJH	Cn1cc(C2=C(c3c(Cl)cc(Cl)cc3)C(=O)NC2=O)c2ccccc21	Cn1cc(C2=C(c3c(Cl)cc(Cl)cc3)C(=O)NC2=O)c2ccccc21	280744-09-4	['280744-09-4', 'SB 216763', '3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'SB216763', 'SB-216763', '3-(2,4-dichlorophenyl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione', '1H-Pyrrole-2,5-dione, 3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-', 'CHEMBL102714', 'MFCD09753369', '3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione', 'C19H12Cl2N2O2', 'SR-01000076052', 'Tocris-1616', 'Lopac-S-3442', 'Lopac0_000934', 'SCHEMBL30251', 'MLS001074894', 'BDBM8296', 'cid_176158', 'GTPL8015', 'CHEBI:91421', 'DTXSID90182349', 'EX-A291', 'BCPP000073', 'HMS2235H21', 'HMS3244K13', 'HMS3244K14', 'HMS3244L13', 'HMS3262L10', 'HMS3268I05', 'HMS3295K21', 'HMS3373J13', 'HMS3412N05', 'HMS3654K15', 'HMS3676N05', 'HMS3742M09', 'HMS3884I03', 'AMY39885', 'Tox21_500934', 'HB1272', 's1075', 'AKOS015995247', 'CCG-101287', 'CS-0139', 'LP00934', 'PB17645', 'SDCCGSBI-0050908.P002', 'NCGC00015949-01', 'NCGC00015949-02', 'NCGC00015949-03', 'NCGC00015949-04', 'NCGC00015949-05', 'NCGC00015949-19', 'NCGC00025232-01', 'NCGC00025232-02', 'NCGC00025232-03', 'NCGC00261619-01', 'AC-32722', 'HY-12012', 'SMR000568414', 'B5716', 'EU-0100934', 'FT-0688716', 'SW219850-1', 'S 3442', 'SB 216763, >98% (HPLC)', 'A819314', 'J-510466', 'SR-01000076052-1', 'SR-01000076052-3', 'BRD-K59184148-001-04-2', 'Q27088702', 'Z2065671802', 'GSK-3 Inhibitor IV, SB-216763 - CAS 280744-09-4', '3-(2,4-Dichloro-phenyl)-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione', '3-(2,4-dichlorophenyl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione;SB-216763', 'EC-000.2319', '280744-09-4', 'SB 216763', '280744-09-4']	370.027583	3.514460000000001	missing	mcebio	pluskal_mce_1D1_K16_id
KSERXGMCDHOLSS-LJQANCHMSA-N	KSERXGMCDHOLSS	CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)NC(CO)c3cc(Cl)ccc3)c2)c1	CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1	Ulixertinib	['Ulixertinib', '869886-67-9', 'VRT752271', 'BVD-523', 'Ulixertinib [INN]', 'Ulixertinib (BVD-523)', 'UNII-16ZDH50O1U', '16ZDH50O1U', 'BVD-ERK', 'CHEMBL3590106', 'Ulixertinib (INN)', '869886-67-9 (free base)', '(S)-4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide', '1H-Pyrrole-2-carboxamide, 4-(5-chloro-2-((1-methylethyl)amino)-4-pyridinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-', 'N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-2-carboxamide', 'Ulixertinib (BVD-523, VRT752271)', 'VRT752271 HCl', 'VRT-752271', '(S)-4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide.', '4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide', 'BVD523 HCl', 'BVD-523 HCl', 'ULIXERTINIB [WHO-DD]', 'GTPL9210', 'SCHEMBL14211742', 'DTXSID601025683', '4-{5-chloro-2-[(propan-2-yl)amino]pyridin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide', 'BCP04232', 'EX-A1332', 'BDBM50094465', 'NSC797771', 'NSC800959', 's7854', 'AKOS025396467', 'CCG-269049', 'DB13930', 'NSC-797771', 'NSC-800959', 'NCGC00378692-02', 'NCGC00378692-05', 'NCGC00378692-07', 'AC-33165', 'AS-56114', 'HY-15816', 'BCP0726000085', 'NS00072098', 'D11038', 'J-690368', 'Q27089081', 'Z2756516977', '3,5-Dichloro-2-hydroxy-N-(4-methoxy-3-biphenylyl)benzenesulfonamide', '4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-N-((S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide', '4-[5-Chloro-2-(isopropylamino)-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide', '1956366-10-1', 'Ulixertinib (hydrochloride)', 'Ulixertinib hydrochloride', 'Ulixertinib HCl', '3K792HRQ8B', '1956366-10-1 (HCl)', '(S)-4-(5-Chloro-2-(isopropylamino)pyridin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide hydrochloride', '(S)-4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide hydrochloride.', '1H-Pyrrole-2-carboxamide, 4-(5-chloro-2-((1-methylethyl)amino)-4-pyridinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-, hydrochloride (1:1)', 'UNII-3K792HRQ8B', 'Vrt752271(HCl)', 'EX-A4259', 'N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-2-carboxamide;hydrochloride', 'HY-15816A', 'MFCD22543853', 'AC-35822', 'DS-18785', 'CS-0093706', '4-(5-Chloro-2-(isopropylamino)pyridin-4-yl)-N-((S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide hydrochloride', 'BVD-523 (hydrochloride); VRT752271 (hydrochloride)', 'Ulixertinib', 'Ulixertinib (hydrochloride)', '1956366-10-1']	432.111981	3.797150000000002	both	mcebio	pluskal_mce_1D1_K17_id
HUNGUWOZPQBXGX-UHFFFAOYSA-N	HUNGUWOZPQBXGX	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	KX2-391	['KX2-391', 'Tirbanibulin', '897016-82-9', 'KX-01', 'Klisyri', 'N-benzyl-2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetamide', 'KX-2-391', 'KX01', 'KX-2391', 'KX2391', 'UNII-4V9848RS5G', 'Tirbanibulin [USAN]', '4V9848RS5G', 'KX 01', 'CHEMBL571546', '2-Pyridineacetamide, 5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-n-(phenylmethyl)-', 'KX2-391;KX-01', 'KX 2-391', 'N-benzyl-2-(5-{4-[2-(morpholin-4-yl)ethoxy]phenyl}pyridin-2-yl)acetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide', 'N-BENZYL-2-(5-(4-(2-MORPHOLIN-4-YLETHOXY)PHENYL)PYRIDIN-2-YL)ACETAMIDE', 'tirbanibulina', 'tirbanibuline', 'tirbanibulinum', 'C26H29N3O3', 'Tirbanibulin (USAN/INN)', 'TIRBANIBULIN [INN]', 'KX2-391 (Tirbanibulin)', 'Tirbanibulin (KX2-391)', 'MLS006011272', 'SCHEMBL153779', 'TIRBANIBULIN [WHO-DD]', 'GTPL7957', 'DTXSID30237862', 'HUNGUWOZPQBXGX-UHFFFAOYSA-N', 'HMS3656J15', 'HMS3673E15', 'TIRBANIBULIN [ORANGE BOOK]', 'BCP02845', 'EX-A2434', 'XKB01682', 'BDBM50303801', 'NSC756643', 'NSC800779', 's2700', 'WHO 10864', 'AKOS027276392', 'BCP9000828', 'CCG-264983', 'CS-0248', 'DB06137', 'KX2-391; KX-01', 'NSC-756643', 'NSC-800779', 'SB16619', 'NCGC00346644-01', 'NCGC00346644-05', 'AC-35458', 'AS-73245', 'HY-10340', 'SMR004703022', 'NS00072513', 'SW219670-1', 'C77028', 'D11691', 'A915990', 'EN300-19855457', 'BRD-K29968218-001-01-6', 'Q27888424', '2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-(5-(4-(2-morpholinoethoxyl)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-N-(phenylmethyl)acetamide', '2-Pyridineacetamide,5-[4-[2-(4-morpholinyl)ethoxy]phenyl]-N-(phenylmethyl)-', 'DN0', 'N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide', 'DB-119272', '5-[4-[2-(4-Morpholinyl)ethoxy]phenyl]-N-(phenylmethyl)-2-pyridineacetamide', '1080645-95-9', 'Tirbanibulin (Mesylate)', 'KX2-391 mesylate', 'Tirbanibulin mesylate', 'KX-01 mesylate', 'KX01 Mesylate', 'Tirbanibulin mesilate', 'KX-01 methanesulfonate', 'Tirbanibulin mesylate [USAN]', '84AC3796WJ', 'Tirbanibulin mesylate (USAN)', 'N-Benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide mesylate', '2-Pyridineacetamide, 5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-N-(phenylmethyl)-, methanesulphonate (1:1)', 'KX2391 Mesylate', 'SCHEMBL157019', 'UNII-84AC3796WJ', 'CHEMBL4594279', 'BCP25173', 'EX-A4490', 'KX2-391 Mesylate;KX01 Mesylate', 'HY-10340B', 'AT23143', 'CS-6000', 'MS-29771', 'D11692', '2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)-N-benzylacetamide mesylate', '2-(5-(4-(2-morpholinoethoxyl)phenyl)pyridin-2-yl)-N-benzylacetamide mesylate', 'N-Benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide;methanesulfonic acid', 'KX2-391 (Mesylate); KX01 (Mesylate)', 'KX2-391', 'Tirbanibulin (Mesylate)', '1080645-95-9']	431.220892	2.36665	positive	mcebio	pluskal_mce_1D1_K17_id
RDJQCOBTKKAQAH-FPOVZHCZSA-N	RDJQCOBTKKAQAH	CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2	CCOC(=O)COc1cc2c(cc1)CC[C@H](NC[C@H](O)c1cc(Cl)ccc1)C2	amibegron	['amibegron', 'SR 58611', 'Amibegron [USAN:INN]', 'UNII-PDQ3ME68U3', 'PDQ3ME68U3', '121524-08-1', 'ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate', 'SR58611', 'SR-58611', 'Acetic acid, (((7S)-7-(((2R)-2-(3-chlorophenyl)-2-hydroxyethyl)amino)-5,6,7,8- tetrahydro-2-naphthalenyl)oxy)-, ethyl ester', 'Ethyl (((7S)-7-(((2R)-2-(3-chlorophenyl)-2-hydroxyethyl)amino)-5,6,7,8-tetrahydronaphthalen-2-yl)oxy)acetate', 'Amibegron [USAN]', 'Amibegron (USAN/INN)', 'Ethyl {[(7S)-7-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}acetate', 'AMIBEGRON [INN]', 'AMIBEGRON [WHO-DD]', 'GTPL568', 'SCHEMBL2052478', 'CHEMBL1193948', 'CHEBI:188723', 'RDJQCOBTKKAQAH-FPOVZHCZSA-N', 'DB05395', 'SR-58,611A', 'NCGC00371013-01', 'NCGC00371013-03', 'NS00069213', 'D08850', 'Q4746121', 'ACETIC ACID, (((7S)-7-(((2R)-2-(3-CHLOROPHENYL)-2-HYDROXYETHYL)AMINO)-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)OXY)-, ETHYL ESTER', '121524-09-2', 'Amibegron hydrochloride', 'Amibegron HCl', 'SR 58611A hydrochloride', 'SR 58611A', 'SR-58611A', 'SR58611A', 'Amibegron hydrochloride [USAN]', 'N910CJ679E', 'ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride', 'Amibegron hydrochloride (USAN)', 'Acetic acid, [[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydro-2-naphthalenyl]oxy]-, ethyl ester, hydrochloride (1:1)', 'SR58611 hydrochloride', 'UNII-N910CJ679E', 'CHEMBL545437', 'DTXSID20923848', 'BDBM50212977', 'AKOS024457912', 'Acetic acid, ((7-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)-5,6,7,8-tetrahydro-2-naphthalenyl)oxy)-, ethyl ester, hydrochloride, (R-(R*,S*))-', 'MS-27908', 'N-(7-Hydroxy-1,2,3,4-tetrahydronaphth-2-yl)-2-hydroxy-2-(3-chlorophenyl)ethanol hydrochloride', 'HY-103207', 'CS-0025298', 'SR-58611A, >=98% (HPLC)', 'D08851', 'J-004517', 'Q23766522', '[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydro-2-naphthalenyl]ox]yacetic acid ethyl ester hydrochloride', 'ACETIC ACID, (((7S)-7-(((2R)-2-(3-CHLOROPHENYL)-2-HYDROXYETHYL)AMINO)-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)OXY)-, ETHYL ESTER, HYDROCHLORIDE', 'Ethyl [(7-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]acetate--hydrogen chloride (1/1)', 'Ethyl {[(7S)-7-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}acetate hydrochloride', 'amibegron', 'Amibegron hydrochloride', '121524-09-2']	403.155036	2.835860000000001	positive	mcebio	pluskal_mce_1D1_K17_id
LTEJRLHKIYCEOX-OCCSQVGLSA-N	LTEJRLHKIYCEOX	Cc1cc2c(ccc(Oc3ncnn4cc(OCC(C)OC(=O)C(C)N)c(C)c34)c2F)[nH]1	Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1	Brivanib alaninate	['Brivanib alaninate', '649735-63-7', 'BMS-582664', 'Brivanib alaninate (BMS-582664)', 'BMS582664', 'BMS 582664', 'Brivanib (alaninate)', 'UNII-U2Y5OFN795', 'U2Y5OFN795', 'Brivanib alaninateBMS-582664', 'BMS-582664-02', '[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate', 'L-Alanine, (1R)-2-((4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yl)oxy)-1-methylethyl ester', 'brivanib alinate', 'Brivanib alaninate [USAN:INN]', 'Brivanib-alaninate', 'alaninati brivanibum', 'alaninate de brivanib', 'alaninato de brivanib', 'Brivanib l-alanine ester', '(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl (2S)-2-aminopropanoate', 'SCHEMBL483382', 'CHEMBL270995', 'GTPL8097', 'BRIVANIB ALANINATE [INN]', 'BRIVANIB ALANINATE [JAN]', 'BRIVANIB ALANINATE [USAN]', 'DTXSID20215295', 'EX-A012', 'Brivanib alaninate,BMS-582664', 'CHEBI:167656', 'AMY31934', 'BCP01783', 'BRIVANIB ALANINATE [WHO-DD]', 'Brivanib alaninate (JAN/USAN/INN)', 'NSC764481', 'NSC799369', 's1138', 'AKOS025401744', 'BRIVANIB L-ALANINE ESTER [MI]', 'CCG-269138', 'DB11865', 'NSC-764481', 'NSC-799369', 'NCGC00386131-01', 'AC-25066', 'AS-16274', 'HY-10336', 'NS00071884', 'SW219897-1', 'A20636', 'D08878', 'J-519933', 'Q4971701', '(1R)-2-((4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo(2,1- f)(1,2,4)triazin-6-yl)oxy)-1-methylethyl (2S)-2-aminopropanoate', '(1R)-2-[[4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-1-methylethyl (2S)-2-aminopropanoate', '(1R,2S)-2-aminopropionic acid 2-[4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy]-1-methylethyl ester', '(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl L-alaninate', '(R)-(S)-1-((4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl)oxy)propan-2-yl 2-aminopropanoate', '(S)-((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[1,2-f][1,2,4]triazin-6-yloxy)propan-2-yl) 2-aminopropanoate', '[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[5,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate', 'L-Alanine, (1R)-2-((4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-5- methylpyrrolo(2,1-f)(1,2,4)triazin-6-yl)oxy)-1-methylethyl ester', 'Brivanib alaninate - BMS-582664', 'CS-0159', 'Brivanib alaninate', 'Brivanib (alaninate)', '649735-63-7']	441.181232	1.27726	both	mcebio	pluskal_mce_1D1_K17_id
UIEATEWHFDRYRU-UHFFFAOYSA-N	UIEATEWHFDRYRU	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	bepridil	['bepridil', '64706-54-3', 'Bepadin', 'N-Benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)aniline', 'C24H34N2O', 'N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline', 'Bepridil free base', 'Bepridil (INN)', 'CHEBI:3061', 'DTXSID3022663', '755BO701MA', 'N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline', '64706-54-3 (free base)', 'NCGC00015155-03', 'BEPRIDIL [INN]', 'N-Benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]aniline hydrochloride', 'DTXCID402663', 'Org 5730', 'Bepadin (TN)', '(+/-)-Bepridil;Org 5730; dl-Bepridil', 'CAS-64706-54-3', 'Bepridil [INN:BAN]', 'UNII-755BO701MA', 'beta-((2-Methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-1-pyrrolidineethanamine', 'Spectrum_001745', 'Bepridil hydrochloride monohydrate/bepridil', 'BEPRIDIL [MI]', 'BEPRIDIL [VANDF]', 'Prestwick0_000368', 'Prestwick1_000368', 'Prestwick2_000368', 'Prestwick3_000368', 'Spectrum2_000901', 'Spectrum3_000747', 'Spectrum4_000797', 'Spectrum5_000978', 'BEPRIDIL [WHO-DD]', '1-Pyrrolidineethanamine, beta-((2-methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-', 'CHEMBL1008', 'Lopac0_000222', 'SCHEMBL34412', 'BSPBio_000495', 'BSPBio_001301', 'BSPBio_002334', 'KBioGR_000021', 'KBioGR_001274', 'KBioSS_000021', 'KBioSS_002225', 'cid_50088', 'DivK1c_000110', 'SPBio_000742', 'SPBio_002416', 'BPBio1_000545', 'GTPL2337', 'BCBcMAP01_000130', 'BDBM78577', 'KBio1_000110', 'KBio2_000021', 'KBio2_002225', 'KBio2_002589', 'KBio2_004793', 'KBio2_005157', 'KBio2_007361', 'KBio3_000041', 'KBio3_000042', 'KBio3_001554', 'NINDS_000110', 'Bio1_000388', 'Bio1_000877', 'Bio1_001366', 'Bio2_000021', 'Bio2_000501', 'HMS1361B03', 'HMS1791B03', 'HMS1989B03', 'HMS2089C05', 'Tox21 110089', 'Tox21_110089', 'HSCI1_000377', 'MFCD00868313', '()-Bepridil;Org 5730; dl-Bepridil', 'AKOS015962267', 'N-{3-[(2-methylpropyl)oxy]-2-pyrrolidin-1-ylpropyl}-N-(phenylmethyl)aniline', 'Tox21_110089_1', 'CCG-204317', 'DB01244', 'SDCCGSBI-0050210.P003', 'IDI1_000110', 'IDI1_033771', 'NCGC00015155-02', 'NCGC00015155-04', 'NCGC00015155-05', 'NCGC00015155-06', 'NCGC00015155-07', 'NCGC00015155-08', 'NCGC00015155-11', 'NCGC00015155-13', 'NCGC00015155-19', 'NCGC00162097-01', 'NCGC00162097-02', 'NCGC00162097-03', 'NCGC00162097-04', '864868-68-8', 'AC-16059', 'HY-16952', 'AB00053643', 'CS-0013008', 'NS00002270', 'C06847', 'D07520', 'AB00053643-14', 'AB00053643_15', 'EN300-22786142', 'Q4890934', 'BRD-A91008255-001-02-8', 'BRD-A91008255-003-16-4', 'N-benzyl-N-(3-isobutoxy-2-pyrrolidin-1-yl-propyl)aniline', 'benzyl-(3-isobutoxy-2-pyrrolidino-propyl)-phenyl-amine;hydrochloride', '1-(2-(N-BENZYLANILINO)-1-(ISOBUTOXYMETHYL)ETHYL)-PYRROLIDINE', 'N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-N-(phenylmethyl)aniline', 'N-[3-(2-methylpropoxy)-2-(1-pyrrolidinyl)propyl]-N-(phenylmethyl)aniline;hydrochloride', 'N-[3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline;hydrochloride', '1-PYRROLIDENEETHANAMINE, .BETA.-((2-METHYLPROPOXY)METHYL)-N-PHENYL-N-(PHENYLMETHYL)-', '1-Pyrrolidineethanamine, .beta.-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-, monohydrochloride', 'CERM 1978', 'DB-054717', 'FT-0630749', '(betaS)-beta-(Isobutoxymethyl)-N-phenyl-N-benzyl-1-pyrrolidineethanamine', '68099-86-5', 'Bepridil hydrochloride', 'Bepridil HCl', '1-Isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane hydrochloride', '2TN7FF3W4M', 'MLS000028456', 'Bepridil hydrochloride anhydrous', 'SMR000058419', 'N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline;hydrochloride', '1-Pyrrolidineethanamine,b-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-,monohydrochloride', 'N-benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)aniline hydrochloride', 'CHEBI:52712', '1978CERM', 'SR-01000075304', 'EINECS 268-472-2', 'UNII-2TN7FF3W4M', 'BepridilHCl', '(+/-)-Bepridil hydrochloride hydrate;Org 5730 hydrochloride hydrate; dl-Bepridil hydrochloride hydrate', 'Prestwick_697', 'Opera_ID_594', '1-Pyrrolidineethanamine, beta-((2-methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-, monohydrochloride', 'MLS001076139', 'MLS001333221', 'MLS001333222', 'MLS002222245', 'Bepridil hydrochloride, powder', 'SPECTRUM1503106', 'REGID_for_CID_50088', 'CHEMBL1257078', 'DTXSID00964274', 'HMS1569I17', 'HMS1922E17', 'Pharmakon1600-01503106', 'BCP34263', 'EX-A3081', 'Tox21_500222', 'NSC758390', 'AKOS024457981', 'N-benzyl-N-(3-isobutoxy-2-pyrrolidin-1-yl-propyl)aniline hydrochloride', 'CCG-213110', 'LP00222', 'N-Benzyl-beta-((2-methylpropoxy)methyl)-N-phenylpyrrolidine-1-ethylamine monohydrochloride', 'NCGC00093691-01', 'NCGC00093691-02', 'NCGC00093691-03', 'NCGC00093691-04', 'NCGC00093691-05', 'NCGC00260907-01', 'AC-36317', 'BS-17336', 'DB-055107', 'HY-103315', 'CS-0027604', 'EU-0100222', 'FT-0641159', 'B 5016', 'D70189', 'Org 5730 hydrochloride hydrate;Bepridil HCl H2O', 'SR-01000075304-1', 'SR-01000075304-7', '68099-86-5 (Hydrate: 74764-40-2)', 'Q27123566', '1-(2-(N-BENZYLANILINO)-1-(ISOBUTOXYMETHYL)ETHYL)-PYRROLIDINE MONOHYDROCHLORIDE', '()-Bepridil hydrochloride hydrate;Org 5730 hydrochloride hydrate; dl-Bepridil hydrochloride hydrate', '1-Pyrrolidineethanamine, .beta.-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-, hydrochloride, hydrate (1:1:1)', 'bepridil', 'Bepridil hydrochloride', '68099-86-5']	366.267114	4.394880000000004	positive	mcebio	pluskal_mce_1D1_K17_id
UBQFTTUFRSSOHE-UHFFFAOYSA-N	UBQFTTUFRSSOHE	CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1	CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1	CU-CPT22	['CU-CPT22', '5H-Benzocycloheptene-8-carboxylic acid, 3,4,6-trihydroxy-2-methoxy-5-oxo-, hexyl ester', 'hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate', 'SCHEMBL15560260', 's8677', 'AKOS024458397', 'CCG-268192', 'CU-CPT22, >=98% (HPLC)', 'HY-108471', 'CS-0028870', '1416324-85-0', 'CU CPT 22', 'CU-CPT-22', 'MFCD26406409', '3,4,6-Trihydroxy-2-methoxy-5-oxo-5H-benzocycloheptene-8-carboxylic acid hexyl ester', 'CU-CPT22', 'CU-CPT22', '1416324-85-0']	362.136553	1.6296199999999996	both	mcebio	pluskal_mce_1D1_K17_id
CSUDUNKPOSIFJZ-UHFFFAOYSA-N	CSUDUNKPOSIFJZ	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(S(N)(=O)=O)cc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(S(N)(=O)=O)cc2)[nH]4)[nH]3)CC1	4-(5-(4-Methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)benzenesulfonamide	"[""4-(5-(4-Methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)benzenesulfonamide"", '132869-82-0', 'SCHEMBL5091009', '74681-68-8', 'Hoechst S 769121', 'nuclear yellow', '4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]benzenesulfonamide;trihydrochloride', 'nuclearyellow', 'Hoe-S769121', ""4-[5-(4-methylpiperazin-1-yl)-1h,1'h-2,5'-bibenzimidazol-2'-yl]benzenesulfonamide trihydrochloride"", 'DTXSID30996200', 'ZCA68168', 'CS-1304', ""4-(5-(4-methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)benzenesulfonamide trihydrochloride"", 'HY-15619', 'MS-30589', 'F84922', 'A915636', ""4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)benzenesulfonamide trihydrochloride"", ""4-[6-(4-Methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzimidazol]-2'-yl]benzene-1-sulfonamide--hydrogen chloride (1/3)"", ""4-(5-(4-Methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)benzenesulfonamide"", 'Hoechst S 769121', '74681-68-8']"	487.179044	1.0669000000000002	both	mcebio	pluskal_mce_1D1_K17_id
BJGNCJDXODQBOB-SSDOTTSWSA-N	BJGNCJDXODQBOB	O=C(O)C1CSC(c2nc3c(cc(O)cc3)s2)=N1	O=C(O)[C@H]1CSC(c2nc3c(cc(O)cc3)s2)=N1	D-Luciferin	"['D-Luciferin', '2591-17-5', 'Firefly luciferin', 'Luciferin', '(S)-2-(6-Hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid', 'D-(-)-Luciferin', 'Photinus luciferin', '(S)-4,5-Dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid', '(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid', 'MFCD00042929', '5TBB02N29K', 'CHEMBL443738', 'CHEBI:17165', '(4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid', 'C11H8N2O3S2', 'D-firefly luciferin', 'D(-)-LUCIFERIN', '(S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid', '(S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid', 'D-Luciferin Free Acid', 'D-Luciferin, Potassium Salt', 'UNII-5TBB02N29K', '(S)-2-(6-Hydroxy-2-benzothiazolyl)-2-thiazoline-4-carboxylic acid', 'D-Luciferin Firefly', 'EINECS 219-981-3', 'D-Luciferin,freeacid', 'D-Luciferin, synthetic', 'D-Luciferin, free acid', 'SCHEMBL49401', 'SCHEMBL565455', 'FIREFLY LUCIFERIN [MI]', 'AMY5413', 'DTXSID00894865', 'EX-A617', 'BJGNCJDXODQBOB-SSDOTTSWSA-N', 'IWJYWBVPCGUPLO-BFUDMSGGSA-N', 'firefly luciferin (ketone tautomer)', 'BDBM50440036', 'HY-12591A', 's7763', 'TD8085', '(4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid', 'AKOS015916008', 'AKOS037644789', 'AC-8545', 'CCG-267246', 'CS-4970', '4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (4S)-', '4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (S)-', 'AS-54711', 'PD087236', 'NS00046724', 'EN300-99574', 'C02740', 'L-8200', 'A818071', 'D-Luciferin, synthetic, BioXtra, >=99% (HPLC)', 'Q3265801', 'Q63390514', ""D(-)-Luciferin, D(-)-2-(6'-Hydroxy-benzothiazolyl)D2-thiazoline-4-carboxylic acid from Photinus pyralis, synthetic"", 'Luciferin (firefly)', '103404-75-7', 'D-Luciferin (sodium salt)', 'D-Luciferin sodium salt', 'Sodium (S)-2-(6-hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylate', 'D-Luciferin Sodium', 'D-Luciferin (sodium)', 'D-Luciferin sodium salt monohydrate', 'C11H7N2NaO3S2', '(4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid sodium salt', 'MFCD00044938', 'sodium (S,E)-2-(6-oxobenzo[d]thiazol-2(6H)-ylidene)thiazolidine-4-carboxylate', 'D-Luciferin, Sodium Salt', 'D-Luciferin,sodium salt', 'D-luciferin sodium hydrate', '4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid sodium salt', 'BCP08294', 'D-Luciferin, sodium salt monohydrate', 'HB5119', 'TD8083', 'AKOS016007497', 'AKOS024318867', 'AC-8543', 'CS-4986', '(S)-2-(6-Hydroxy-2-benzothiazolyl)-2-thiazoline-4-carboxylic acid sodium salt', 'AS-73543', 'HY-12591', 'S6924', 'A853800', 'D-Luciferin sodium salt, lyophilized powder, synthetic', 'D-(-)-Luciferin sodium salt;Firefly luciferin sodium salt', 'sodium (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate', 'sodium;(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate', 'D-(-)-Luciferin sodium salt; Firefly luciferin sodium salt', 'D-Luciferin', 'D-Luciferin (sodium salt)', '103404-75-7']"	279.997634	1.00296	missing	mcebio	pluskal_mce_1D1_K17_id
BJDZBXGJNBMCAV-UHFFFAOYSA-N	BJDZBXGJNBMCAV	O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-]	O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-]	PBTZ169	['PBTZ169', 'Macozinone', '1377239-83-2', 'PBTZ-169', '2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one', 'Macozinone [INN]', '2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one', '4H-1,3-Benzothiazin-4-one, 2-[4-(cyclohexylmethyl)-1-piperazinyl]-8-nitro-6-(trifluoromethyl)-', 'A3M1353L40', '2-(4-(Cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-trifluoromethyl-4H-1,3-benzothiazin-4-one', '4H-1,3-Benzothiazin-4-one, 2-(4-(cyclohexylmethyl)-1-piperazinyl)-8-nitro-6-(trifluoromethyl)-', 'MACOZINONE [WHO-DD]', 'PBTZ169?', 'SCHEMBL6128230', 'CHEMBL3330226', 'UNII-A3M1353L40', 'GTPL13055', 'BTZ-169', 'BJDZBXGJNBMCAV-UHFFFAOYSA-N', 'BCP18094', 'CFC23983', 'EX-A1013', 'PBTZ-169;PBTZ 169;Macozinone', 'BDBM50515570', 'MFCD28902203', 's6549', 'AKOS030526001', 'CS-5777', 'DB14821', 'SB19755', 'YH65042', '2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one', 'AC-33649', 'BS-15317', 'HY-12903', 'DS-015880', 'A901655', 'EN300-22129526', 'Z2327409016', '{2-[4-(Cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one', 'PBTZ 169;PBTZ-169', 'PBTZ169', 'Macozinone', '1377239-83-2']	456.144296	3.941340000000003	positive	mcebio	pluskal_mce_1D1_K17_id
XDSSPSLGNGIIHP-VKHMYHEASA-N	XDSSPSLGNGIIHP	C[Se]CC(N)C(=O)O	C[Se]C[C@H](N)C(=O)O	Se-methylselenocysteine	['Se-methylselenocysteine', '26046-90-2', '3-(Methylseleno)-L-alanine', 'Methylselenocysteine', '(R)-2-Amino-3-(methylselanyl)propanoic acid', 'Se-Methyl-L-selenocysteine', 'L-Alanine, 3-(methylseleno)-', 'Selenium-methylselenocystine', 'Se-Methyl-seleno-L-cysteine', 'Se-methylseleno-L-cysteine', 'Se-Methyl-selenocysteine', '(2R)-2-amino-3-methylselanylpropanoic acid', '2-Amino-3-methylselenyl propionic acid', 'CHEBI:27812', 'TWK220499Z', 'Selenomethylselenocysteine', '(2R)-2-amino-3-(methylselanyl)propanoic acid', 'Se-MSC', 'SeMCys', 'CCRIS 5465', 'Methylseleno-L-cysteine', 'L-Se-methylselenocysteine', 'UNII-TWK220499Z', 'MSeC', 'SeMSC', 'L-methylselenocysteine', 'Se MSC', 'methyl-L-selenocysteine', 'Methylselenocysteine;Se-Methylseleno-L-cysteine', 'Cysteine, seleno-methyl-', 'Lopac0_000799', '3-(Methylselanyl)-L-alanine', 'CHEMBL62382', 'SCHEMBL420015', 'Se-(Methyl)seleno-L-cysteine', 'METHYLSELENOCYSTEINE, L-', 'XDSSPSLGNGIIHP-VKHMYHEASA-N', 'DTXSID801020160', 'METHYLSELENOCYSTEINE [WHO-DD]', 'MFCD00800565', 'AKOS016005152', 'CCG-204883', 'DB12697', 'SDCCGSBI-0050776.P002', 'NCGC00162258-01', 'NCGC00162258-02', 'ALANINE, 3-(METHYLSELENYL)-, L-', 'HY-114245', '(R)-2-Amino-3-(methylselanyl)propanoicacid', 'CS-0080570', 'C05689', 'D95282', 'J-016235', 'Q21099600', '06E70014-448A-45CD-9AF1-4C0B9CF51C14', 'L-Selenomethylcysteine 0.5% Tr', 'Methylselenocysteine; Se-Methylseleno-L-cysteine', 'Se-methylselenocysteine', 'Se-Methylselenocysteine', '26046-90-2']	182.97985	-0.4311000000000003	missing	mcebio	pluskal_mce_1D1_K18_id
YUKWVHPTFRQHMF-UHFFFAOYSA-N	YUKWVHPTFRQHMF	COc1c(Nc2ncc3c(n2)n(C2CCCC2)c(=O)n3C)ccc(OC2CCN(C)CC2)c1	COc1c(Nc2ncc3c(n2)n(C2CCCC2)c(=O)n3C)ccc(OC2CCN(C)CC2)c1	1124329-14-1	['1124329-14-1', 'AZ3146', 'AZ 3146', 'AZ-3146', '9-cyclopentyl-2-(2-methoxy-4-(1-methylpiperidin-4-yloxy)phenylamino)-7-methyl-7H-purin-8(9H)-one', '9-Cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one', 'CHEMBL2140523', '9-cyclopentyl-2-({2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}amino)-7-methylpurin-8-one', '9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one', '9-cyclopentyl-2-((2-methoxy-4-((1-methylpiperidin-4-yl)oxy)phenyl)amino)-7-methyl-7H-purin-8(9H)-one', 'AU5', '8H-Purin-8-one, 9-cyclopentyl-7,9-dihydro-2-[[2-methoxy-4-[(1-methyl-4-piperidinyl)oxy]phenyl]amino]-7-methyl-', 'MLS006011199', 'GTPL9400', 'SCHEMBL1782786', 'DTXSID20719960', 'EX-A440', 'HMS3656H19', 'BCP02545', 'BDBM50446445', 'MFCD18384959', 's2731', 'AKOS024457919', 'BCP9000349', 'CCG-264989', 'CS-0883', 'NCGC00263090-01', '9-Cyclopentyl-7,9-dihydro-2-[[2-methoxy-4-[(1-methyl-4-piperidinyl)oxy]phenyl]amino]-7-methyl-8H-purin-8-one', 'AC-27407', 'AS-16826', 'DA-35315', 'HY-14710', 'SMR004702968', 'AZ3146, >=98% (HPLC)', 'SW219317-1', 'A894588', 'J-002776', 'J-519504', 'Q27458077', '9-Cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one;AZ3146', '9-Cyclopentyl-2-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]anilino}-7-methyl-7,9-dihydro-8H-purin-8-one', 'FT-0752560', '1124329-14-1', 'AZ3146', '1124329-14-1']	452.253589	2.255729999999999	positive	mcebio	pluskal_mce_1D1_K18_id
JLFSBHQQXIAQEC-UHFFFAOYSA-N	JLFSBHQQXIAQEC	O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23	O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23	1140964-99-3	['1140964-99-3', 'E7449', 'E-7449', 'Stenoparib', 'Parp inhibitor 2x-121', 'UNII-9X5A2QIA7C', '9X5A2QIA7C', 'CID 25267262', '2X-121', '11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one', '3H-Pyridazino(3,4,5-de)quinazolin-3-one, 8-((1,3-dihydro-2H-isoindol-2-yl)methyl)-1,2-dihydro-', '3H-Pyridazino[3,4,5-de]quinazolin-3-one, 8-[(1,3-dihydro-2H-isoindol-2-yl)methyl]-1,2-dihydro-', 'STENOPARIB [WHO-DD]', 'SCHEMBL3886731', 'CHEMBL3644587', 'SCHEMBL22023558', 'BCP19934', 'EX-A1282', 'NSC783107', 'NSC798215', 's8419', 'CCG-267668', 'CS-3479', 'NSC-783107', 'NSC-798215', 'SB16888', '8-(1,3-dihydro-isoindol-2-ylmethyl)-2,9-dihydro-1,2,7,9-tetraaza-phenalen-3-one', 'AC-36842', 'HY-12418', 'MS-24684', 'F85079', 'A909458', 'Q27273339', '8-(isoindolin-2-ylmethyl)-2,9-dihydro-3H-pyridazino[3,4,5-de]quinazolin-3-one', '1140964-99-3', 'E7449', '1140964-99-3']	317.12766	1.188029999999999	negative	mcebio	pluskal_mce_1D1_K18_id
KJQFBVYMGADDTQ-CVSPRKDYSA-N	KJQFBVYMGADDTQ	CCCCS(=N)(=O)CCC(N)C(=O)O	CCCCS(=N)(=O)CC[C@H](N)C(=O)O	l-buthionine sulfoximine	['l-buthionine sulfoximine', '83730-53-4', 'L-Buthionine-(S,R)-sulfoximine', 'L-Buthionine-sulfoximine', '(2S)-2-Amino-4-(butylsulfonimidoyl)butanoic acid', 'Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)-, (2S)-', 'L-BSO', 'Buthionine sulfoximine, L-', '(2S)-2-Amino-4-(S-butylsulfonimidoyl)butanoic Acid', 'BUTHIONINE SULFOXIME', 'EEY8DZS103', 'MFCD00067000', 'NSC-326231', 'NSC 326231', 'BRN 2367136', 'l-buthionine(s,r)-sulfoximine', '2-amino-4-(S-butylsulfonimidoyl)butanoate', 'l-buthionine (s,r)-sulfoximine', 'UNII-EEY8DZS103', 'L-Buthionine (SR)-sulfoximine', 'Buthionine-S,R-sulfoximine, L-', 'L-Buthionine-(S,R)-sulphoximine', 'NCIMech_000342', 'BUTHIONINE-SULFOXIMINE', 'Lopac0_000221', 'SCHEMBL62034', 'CHEMBL261642', 'l-buthionine-(r,s)-sulfoximine', 'D,L-Buthionine-S,R-sulfoximine', 'CHEBI:94288', 'DTXSID70894150', 'HMS3260N03', 'BSO', 'Tox21_500221', 'BDBM50487312', 'NSC801426', 's9728', '1-beta-DL-Buthionine(S,R)sulfoximine', 'AKOS027320570', 'CS-W020947', 'HY-106376A', 'LP00221', 'NSC-801426', 'SDCCGSBI-0050209.P002', 'BSO (L-Buthionine-(S,R)-sulfoximine)', 'NCGC00093690-01', 'NCGC00093690-02', 'NCGC00093690-03', 'NCGC00093690-11', 'NCGC00260906-01', 'AS-69850', 'L-Buthionine-sulfoximine, >=97% (TLC)', 'EU-0100221', 'B 2515', 'A857917', 'L-Buthionine-sulfoximine (H-L-Hcy(O,NH,Bu)-OH)', 'SR-01000075712', 'SR-01000075712-1', 'BRD-A47706533-001-01-8', 'Q27166100', '(R*,S*)-(+-)-2-Amino-4-(S-butylsulfonimidoyl)butanoic acid', '(2S)-2-AMINO-4-[BUTYL(IMINO)OXO-??-SULFANYL]BUTANOIC ACID', 'Butanoic acid, 2-amino-4-((R)-S-butylsulfonimidoyl)-, (2S)-rel-', 'Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)-, (R*,S*)-(+-)-', 'L-Butionine sulfoximine', '97590-40-4', 'L-Buthionine sulfoximine; L-BSO', 'l-buthionine sulfoximine', 'L-Buthionine-(S,R)-sulfoximine', '83730-53-4']	222.103813	0.6352699999999998	both	mcebio	pluskal_mce_1D1_K18_id
ZGUNSONXLSTYPT-UHFFFAOYSA-N	ZGUNSONXLSTYPT	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1	106050-84-4	"['106050-84-4', '2-(2-(3-Iodo-4-hydroxyphenyl)-6-benzimidazolyl)-6-(1-methyl-4-piperazyl)benzimidazole', '2-iodo-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol', 'SCHEMBL10070224', 'AKOS040744080', 'CS-1318', 'HY-15630', 'PD118611', 'A906052', ""2-Iodo-4-(5-(4-methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)phenol"", ""Phenol, 2-iodo-4-(5-(4-methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)-"", ""(E)-2-Iodo-4-(6-(4-methylpiperazin-1-yl)-1',3'-dihydro-1H,2'H-[2,5'-bibenzo[d]imidazol]-2'-ylidene)cyclohexa-2,5-dien-1-one"", 'Iodohoechst 33258', 'Iodo-HOE-33258', '155815-98-8', 'Hoechst 33342 analog 2 (trihydrochloride)', '2-iodo-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;trihydrochloride', 'HY-15630A', 'CS-7569', 'MS-31012', 'PD101454', '106050-84-4', 'Hoechst 33342 analog 2 (trihydrochloride)', '155815-98-8']"	550.097807	2.3753	both	mcebio	pluskal_mce_1D1_K18_id
GUARTUJKFNAVIK-QPTWMBCESA-N	GUARTUJKFNAVIK	CCCNCC1(O)C(C)OC(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)NCC(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C2C)CC1(C)OC	CCCNC[C@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC	Tulathromycin A	['Tulathromycin A', '217500-96-4', 'Tulathromycin', 'Draxxin', '897A3KN7AP', 'DTXSID60274184', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one', 'CP-472,295', 'tulathromycine', 'tulathromycinum', 'tulatromicina', 'Increxxa', 'Macrosyn', 'Tulieve', 'Arovyn', 'RESPIRmycin', 'Increxxa 25', 'Tulissin 25', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[[2,6-Dideoxy-3-C-methyl-3-O-methyl-4-C-[(propylamino)methyl]-?-L-ribo-hexopyranosyl]oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-?-D-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one; CP 472295; Draxxin; Tulathromycin; Tulathromycin A', 'Draxxin 25', 'Tulissin 100', 'RESPIRmycin 25', 'TULAVEN', 'VACASAN', 'CP 472295', 'Tulathromycin A [USAN]', 'TULAVEN 25', 'TULAVEN 100', 'UNII-897A3KN7AP', 'TULATHROMYCIN A [MI]', 'Draxxin 25 Injectable Solution', 'TULATHROMYCIN COMPONENT A', 'SCHEMBL14672085', 'DTXCID10819948', 'EX-A243', 'CHEBI:182495', 'AMY19375', 'Tulathromycin A, >=95% (HPLC)', 's3712', 'AKOS030526118', 'CCG-270497', 'CS-1622', 'DB11474', 'HY-15662', 'TULATHROMYCIN (EMA EPAR VETERINARY)', 'CP-472295', 'NS00017219', 'Q839I13422', 'A12279', 'C21788', 'T-8800', 'Tulathromycin A 100 microg/mL in Acetonitrile', 'A849260', 'Q7851973', 'Tulathromycin, Antibiotic for Culture Media Use Only', '217500-96-4 component A, 280755-12-6 component B', 'EQUILIBRIUM MIXTURE OF TWO ISOMERIC FORMS, TULATHROMYCIN A (90%) AND B (10%)', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2RChemicalbook,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-4-C-((propylamino)methyl)-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one', '1-Oxa-6-azacyclopentadecan-15-one, 13-((2,6-dideoxy-3-C-methyl-3-O-methyl-4-C-((propylamino)methyl)-alpha-l-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl)oxy)-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-', '1-OXA-6-AZACYCLOPENTADECAN-15-ONE,13-[[2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-4-C-[(PROPYLAMINO)METHYL]-A-L-RIBO-HEXOPYRANOSYL]OXY]-2-ETHYL-3,4,10-TRIHYDROXY-3,5,8,10,12,14-HEXAMETHYL-11-[[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-B-D-XYLO-HEXOPYRANOSYL]OXY]-, (2R,3S', '1-Oxa-6-azacyclopentadecan-15-one,13-[[2,6-dideoxy-3-C-methyl-3-O-methyl-4-C-[(propylamino)methyl]-a-L-ribo-hexopyranosyl]oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-', 'Tulathrmycin A', 'yl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminometh', 'Tulathromycin; CP 472295', 'Tulathromycin A', 'Tulathromycin A', '217500-96-4']	805.566375	1.9283000000000088	negative	mcebio	pluskal_mce_1D1_K18_id
AEZGRQSLKVNPCI-UNOMPAQXSA-N	AEZGRQSLKVNPCI	O=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)cc1	O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1	Leukadherin-1	['Leukadherin-1', '344897-95-6', 'Leukadherin 1', '(Z)-Leukadherin-1', '2055362-72-4', 'ADH503 free acid', 'GB-1275 free acid', 'HF23I3UYO2', '4-[5-[[4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]-benzoic acid', 'LA1', '(Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid', '4-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid', 'Benzoic acid, 4-(5-((Z)-(4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene)methyl)-2-furanyl)-', 'Leukadherin-1?', '4-(5-{[(5Z)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid', 'UNII-HF23I3UYO2', 'SCHEMBL46211', 'BDBM8427', 'SCHEMBL18301010', 'BCP18444', 'EX-A2398', 's8306', 'STL372026', 'AKOS024458420', 'CCG-268900', 'CS-5911', 'NCGC00263554-08', 'AC-33019', 'AS-16501', 'HY-15701', 'BIM-0028118.P001', 'C74771', 'G60933', 'AB00093225-01', 'A899625', '(Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoicacid', '4-{5-[(Z)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid', '4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid', '4-[(5-[[4-Oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]benzoic acid', 'Leukadherin-1', 'Leukadherin-1', '344897-95-6']	421.04425	4.502050000000003	negative	mcebio	pluskal_mce_1D1_K18_id
GUJLUPNSRRNJKP-UHFFFAOYSA-N	GUJLUPNSRRNJKP	Cc1nc2c(oc3c2cc(Cl)cc3)c(N2CCN(C)CC2)n1	Cc1nc2c(oc3c2cc(Cl)cc3)c(N2CCN(C)CC2)n1	H4 Receptor antagonist 1	['H4 Receptor antagonist 1', '848217-00-5', 'CHEMBL1091558', '8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine', 'SCHEMBL603693', 'YIB21700', 'BDBM50315339', 'STK584269', 'AKOS005507317', 'MS-24671', 'HY-114025', 'CS-0064897', 'G13283', '8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)[1]benzofuro[3,2-d]pyrimidine', '8-chloro-2-methyl-4-(4-methylpiperazin-1-yl)benzofuro[3,2-d]pyrimidine', '12-CHLORO-4-METHYL-6-(4-METHYLPIPERAZIN-1-YL)-8-OXA-3,5-DIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAENE', 'H4 Receptor antagonist 1', 'H4 Receptor antagonist 1', '848217-00-5']	316.109089	1.79746	positive	mcebio	pluskal_mce_1D1_K18_id
LYLASWLQCMKZAT-UHFFFAOYSA-N	LYLASWLQCMKZAT	CN(C)CCc1nnc2cc(-c3ccccc3)c3c(ccc(Cl)c3)n12	CN(C)CCc1nnc2cc(-c3ccccc3)c3c(ccc(Cl)c3)n12	72882-78-1	['72882-78-1', 'PF-9366', 'PF 9366 - Bio-X', 'CHEMBL337420', '2-(7-chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine', '(2-{7-chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}ethyl)dimethylamine', '2-(7-Chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)- N,N-dimethylethan-1-amine', '2-(7-chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethanamine', 'PF 9366-Bio-X', 'PF 9366', 'N,N-dimethylethan-1-amine', 'SCHEMBL23743012', 'BCP28942', 'EX-A1823', 'BDBM50598612', 'PF9366', 'AKOS032947081', 'PF 9366; PF9366', 'AC-36192', 'AS-77277', 'BP164086', 'CID 12612431', 'HY-107778', 'CS-0030145', 'S0435', 'PF-02929366', 'D95161', '2-(7-Chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-', '7-Chloro-N,N-dimethyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinoline-1-ethanamine', '72882-78-1', 'PF-9366', '72882-78-1']	350.129824	3.2296400000000016	positive	mcebio	pluskal_mce_1D1_K18_id
GZSNGNPLURZQGM-CJLVFECKSA-N	GZSNGNPLURZQGM	CCN(CC)CCCNc1c(F)cc2c(=O)n3CCC(=Cc4ccc(C(C)C)cc4)c3nc2c1	CCN(CC)CCCNc1c(F)cc2c(=O)n3CC/C(=C\c4ccc(C(C)C)cc4)c3nc2c1	BLM-IN-1	['BLM-IN-1', '2056014-40-3', 'CHEMBL4075790', '(3E)-6-[3-(diethylamino)propylamino]-7-fluoro-3-[(4-propan-2-ylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one', 'BDBM50505091', 'AKOS040732611', 'MS-28511', 'HY-111756', 'CS-0090777', 'G16673', 'BLM-IN-1', 'BLM-IN-1', '2056014-40-3']	462.27949	5.673830000000006	positive	mcebio	pluskal_mce_1D1_K18_id
KURYSXLJGKKDHT-UHFFFAOYSA-N	KURYSXLJGKKDHT	COc1cccc(-n2c(=O)[nH]c3c(c2=O)n(-c2ccc(-c4c(O)c(OC)ccc4)cc2)c(Cl)c3)c1	COc1cccc(-n2c(=O)[nH]c3c(c2=O)n(-c2ccc(-c4c(O)c(OC)ccc4)cc2)c(Cl)c3)c1	GSK621	"['GSK621', '1346607-05-3', '6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione', 'GSK621 (GSK 621;GSK-621)', 'GSK-621', ""6-chloro-5-{2'-hydroxy-3'-methoxy-[1,1'-biphenyl]-4-yl}-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione"", 'SCHEMBL14718108', 'BCP31970', 'EX-A3646', 'WDC60705', 'GSK-621; GSK 621', 's7898', 'AKOS032945158', 'CCG-269610', 'SB17459', 'NCGC00490687-03', 'AC-36456', 'BS-51936', 'GSK621, >=98% (HPLC)', 'DB-156213', 'HY-100548', 'CS-0019693', 'E73435', ""6-chloro-5-(2'-hydroxy-3'-methoxy-[1,1'-biphenyl]-4-yl)-3-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrolo[3,2-d]pyrimidine-2,4(3H)-dione"", ""6-Chloro-5-(2'-hydroxy-3'-methoxy-[1,1'-biphenyl]-4-yl)-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione"", 'GSK621', 'GSK621', '1346607-05-3']"	489.109148	3.736990000000002	missing	mcebio	pluskal_mce_1D1_K19_id
OJZZJTLBYXHUSJ-UHFFFAOYSA-N	OJZZJTLBYXHUSJ	Cn1ccc2c1ccc(NC(=O)Nc1cnccc1)c2	Cn1ccc2c1ccc(NC(=O)Nc1cnccc1)c2	143797-63-1	"['143797-63-1', 'SB-200646', ""N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea"", '1-(1-Methyl-1H-indol-5-yl)-3-(pyridin-3-yl)urea', 'SB 200646', 'Mip-urea', ""N-(1-Methyl-1H-indol-5-yl)-N'-3-pyridinylurea"", 'Tocris-1371', '1-(1-methylindol-5-yl)-3-pyridin-3-ylurea', 'RT8F72CL8L', 'CHEBI:8976', 'SB200646', 'SB-200646 hydrochloride', '3-(1-methylindol-5-yl)-1-(pyridin-3-yl)urea', 'SB 200646A', 'UNII-RT8F72CL8L', 'CHEMBL85194', 'SCHEMBL173735', 'BDBM82272', 'DTXSID40162550', 'SB200646a', 'SKB-200646A', 'PDSP1_001636', 'PDSP2_001620', 's2649', 'AKOS027422836', 'HY-103129A', 'SB52247', 'NCGC00025128-01', 'NCGC00025128-02', 'TS-09792', 'CS-0119679', '1-(1-methylindol-5-yl)-3-(3-pyridyl)urea', 'F77821', ""N-(1-methyl-5-indolyl)-N'-(3-pyridyl) urea"", 'L000535', 'BRD-K77677632-003-01-8', 'Q25323799', ""Urea, N-(1-methyl-1H-indol-5-yl)-N'-3-pyridinyl-"", 'N-(1-METHYL-1H-INDOL-5-YL)-N-3-PYRIDINYLUREA', 'UREA, N-(1-METHYL-1H-INDOL-5-YL)-N-3-PYRIDINYL-', '143797-62-0', 'SB-200646A', 'SB 200646 hydrochloride', 'SB 200646 HCl', '1-(1-methylindol-5-yl)-3-pyridin-3-ylurea;hydrochloride', 'SB200646HCl', 'CHEMBL536255', 'SCHEMBL2116886', 'DTXSID901017649', 'SB-200646 HCL', 'AKOS024456555', 'MS-24373', 'HY-103129', 'CS-0024588', 'D80628', 'SR-01000597751', 'SR-01000597751-1', '143797-63-1', 'SB-200646A', '143797-62-0']"	266.116761	2.02766	both	mcebio	pluskal_mce_1D1_K19_id
HDZWHJYZJWLTAG-UHFFFAOYSA-N	HDZWHJYZJWLTAG	CCOC(=O)c1ccc(CN(Cc2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)o1	CCOC(=O)c1ccc(CN(Cc2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)o1	SR9238	"['SR9238', '1416153-62-2', 'SR 9238', 'ethyl 5-[[[4-(3-methylsulfonylphenyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]furan-2-carboxylate', 'CHEMBL4284414', ""Ethyl 5-(((2,4,6-trimethyl-N-((3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)phenyl)sulfonamido)methyl)furan-2-carboxylate"", 'GTPL8692', 'SCHEMBL15773678', 'EX-A3559', 'BDBM50465712', 'AKOS027470306', 'BS-15090', 'HY-101442', 'CS-0021352', 'D80447', 'Q27088868', ""ethyl 5-{[N-({3'-methanesulfonyl-[1,1'-biphenyl]-4-yl}methyl)-2,4,6-trimethylbenzenesulfonamido]methyl}furan-2-carboxylate"", ""Ethyl5-[[[[3'-(Methylsulfonyl)[1,1'-biphenyl]-4-yl]methyl][(2,4,6-trimethylphenyl)sulfonyl]amino]methyl]-2-furancarboxylate"", ""Ethyl 5-[[[[3'-(Methylsulfonyl)[1,1'-biphenyl]-4-yl]methyl][(2,4,6-trimethylphenyl)sulfonyl]amino]methyl]-2-furancarboxylate"", 'SR9238', 'SR9238', '1416153-62-2']"	595.169844	4.918860000000005	positive	mcebio	pluskal_mce_1D1_K19_id
IZVBONMVWLTLNT-UHFFFAOYSA-N	IZVBONMVWLTLNT	O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1Cl	O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1Cl	303126-97-8	['303126-97-8', 'SR 0987', 'SR0987', '2-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide', 'SR-0987', '2-chloro-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)benzamide', '2-Chloro-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-benzamide', 'IZVBONMVWLTLNT-UHFFFAOYSA-N', 'SCHEMBL12334368', 'BCP29012', 'EX-A2973', 'ZB0710', 'AKOS001036857', 'NCGC00317438-01', 'SR0987; SR 0987', 'AC-36864', 'AS-55953', 'HY-101454', 'CS-0021368', 'D80665', 'EN300-261583', 'AB01312837-01', 'SR-03000000987-1', 'Z56765622', '2-Chloro-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzamide', '303126-97-8', 'SR0987', '303126-97-8']	397.030426	4.4144700000000014	negative	mcebio	pluskal_mce_1D1_K19_id
JKNUDHUHXMELIJ-UHFFFAOYSA-N	JKNUDHUHXMELIJ	COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1	COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1	RN-18	['RN-18', '431980-38-0', '2-(4-Nitrophenylthio)-N-(2-methoxyphenyl)benzamide', 'CHEMBL1213418', 'N-(2-methoxyphenyl)-2-((4-nitrophenyl)thio)benzamide', 'N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide', 'N-(2-methoxyphenyl)-2-[(4-nitrophenyl)thio]-benzamide', 'Cambridge id 6776439', 'Oprea1_288287', 'SCHEMBL2954791', 'N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanyl-benzamide', 'DTXSID70361711', 'JKNUDHUHXMELIJ-UHFFFAOYSA-N', 'BCP33989', 'EX-A5626', 'RN 18; RN18', 'BDBM50534561', 'AKOS032953612', 'AKOS040742558', 'CS-6953', 'BS-17070', 'HY-102014', 'C75161', 'AB00118891-01', 'A913675', 'BRD-K43096780-001-01-6', 'Benzamide, N-(2-methoxyphenyl)-2-[(4-nitrophenyl)thio]-', 'N-(2-methoxyphenyl)-2-[(4-nitrophenyl)sulfanyl]benzamide', '[4-[2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylphenyl]azinic acid', 'N-(2-Methoxyphenyl)-2-[(4-nitrophenyl)thio]benzamide', 'RN-18', 'RN-18', '431980-38-0']	380.083078	3.512540000000002	positive	mcebio	pluskal_mce_1D1_K19_id
QNSOHXTZPUMONC-UHFFFAOYSA-N	QNSOHXTZPUMONC	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1	BENZENEPENTACARBOXYLIC ACID	['BENZENEPENTACARBOXYLIC ACID', '1585-40-6', 'Pentacarboxybenzene', 'Benzenepentacarboxylate', 'Pentacarboxy benzene', 'benzene-1,2,3,4,5-pentacarboxylic acid', '1,2,3,4,5-Benzenepentacarboxylic acid', '1XI0AN8BWS', 'NSC12096', 'NSC-12096', 'C11H6O10', 'EINECS 216-441-9', 'Benzolpentacarbonsaure', 'NSC 12096', 'UNII-1XI0AN8BWS', 'benzene pentacarboxylic acid', 'SCHEMBL432193', 'CHEMBL1922186', 'DTXSID80166436', 'BAA58540', 'MFCD00020281', 'AKOS024332951', 'CS-5811', 'N-((3-Chloropropanoyl)oxy)benzimidamide', 'AS-63149', '1,2,3,4,5-Benzenepentacarboxylic acid #', 'DB-243066', 'HY-100512', 'B0952', 'NS00025156', 'T70351', 'Q60733638', 'QNSOHXTZPUMONC-UHFFFAOYSA-N', 'BENZENEPENTACARBOXYLIC ACID', 'Benzenepentacarboxylic Acid', '1585-40-6']	297.996096	-0.0959499999999998	missing	mcebio	pluskal_mce_1D1_K19_id
DJUFPMUQJKWIJB-UHFFFAOYSA-N	DJUFPMUQJKWIJB	COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1	COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1	Pyronaridine	"['Pyronaridine', '74847-35-1', 'Malaridine', 'Pyronaridine [INN]', ""2-Methoxy-7-chloro-10-(3',5'-bis(pyrrolin-1-ylmethyl)-4'-hydroxyphenylamino)benzo(b)-1,5-naphthyridine"", 'TD3P7Q3SG6', '4-((7-Chloro-2-methoxybenzo(b)-1,5-naphthyridin-10-yl)amino)-2,6-bis(1-pyrrolidinylmethyl)phenol', '4-[(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol', 'Benzonaphthyridine 7351', 'UNII-TD3P7Q3SG6', 'Pyronaridine?', '4-((7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino)-2,6-bis(pyrrolidin-1-ylmethyl)phenol', '4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one', 'PYRONARIDINE [MI]', 'MLS006011911', 'CHEMBL35228', 'PYRONARIDINE [WHO-DD]', 'SCHEMBL247252', 'SCHEMBL1650244', 'BDBM53353', 'GTPL10086', 'DTXSID60996354', 'CHEBI:135951', 'cid_20833062', 'AMY18340', 'BCP19128', 'EX-A2938', 'Malaridine;Benzonaphthyridine 7351', 'ZCA84735', 'MFCD01748123', 'AKOS005518849', 'AT33644', 'DB12975', 'NCGC00246187-01', 'NCGC00246187-02', 'NCGC00246187-06', 'HY-14749', 'Phenol, 4-((7-chloro-2-methoxybenzo(b)-1,5-naphthyridin-10-yl)amino)-2,6-bis(1-pyrrolidinylmethyl)-', 'SMR004703513', 'TS-09141', 'CS-0003536', 'FT-0778221', 'NS00069553', 'AB00876285_04', 'Q7263674', '4-((7-CHLORO-2-METHOXYBENZO(B)(1,5)NAPHTHYRIDIN-10-YL)AMINO)-2,6-BIS((PYRROLIDIN-1-YL)METHYL)PHENOL', '4-({7-chloro-2-methoxy-1H,5H-benzo[b]1,5-naphthyridin-10-yl}imino)-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one', '4-[(7-chloranyl-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one;phosphoric acid', '4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(1-pyrrolidinylmethyl)-1-cyclohexa-2,5-dienone;phosphoric acid', '4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one;phosphoric acid', '4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidinomethyl)cyclohexa-2,5-dien-1-one;phosphoric acid', '4-[(7-chloro-2-methoxy-benzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol', 'BBL010793', 'STK597795', '76748-86-2', 'Pyronaridine tetraphosphate', 'Pyronaridine phosphate', 'Pyranoridine phosphate', '2T289F9ACO', 'NSC-759834', 'Phenol, 4-((7-chloro-2-methoxybenzo(b)-1,5-naphthyridin-10-yl)amino)-2,6-bis(1-pyrrolidinylmethyl)-, phosphate (1:4)', '4-((7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino)-2,6-bis(pyrrolidin-1-ylmethyl)phenol tetrakis(phosphate)', '4-[(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;phosphoric acid', 'UNII-2T289F9ACO', 'MFCD05863545', 'Pyranaridine tetraphosphate', 'CHEMBL2095224', 'DTXSID00998059', 'HMS3264M16', 'BCP21166', 'EX-A2856', 'HY-14749A', 'AKOS030255097', 'AKOS030504480', 'AT33643', 'CCG-213813', 'NSC 759834', 'PYRONARIDINE PHOSPHATE [WHO-DD]', 'PYRONARIDINE TETRAPHOSPHATE [MI]', '4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one,phosphoric acid', 'CS-0028971', 'Pyronaridine tetraphosphate, >=95% (HPLC)', 'Q27255560', '4-(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-ylamino)-2,6-bis(pyrrolidin-1-ylmethyl)phenol tetrakis(phosphate)', 'PHENOL, 4-((7-CHLORO-2-METHOXYBENZO(B)-1,5-NAPHTHYRIDIN-10-YL)AMINO)-2,6-BIS(1-PYRROLIDINYLMETHYL)-, PHOSPHATE (1:4) (SALT)', 'Phosphoric acid--4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis[(pyrrolidin-1-yl)methyl]cyclohexa-2,5-dien-1-one (4/1)', 'Pyronaridine', 'Pyronaridine tetraphosphate', '76748-86-2']"	517.224453	3.433500000000002	positive	mcebio	pluskal_mce_1D1_K19_id
BKAYIFDRRZZKNF-VIFPVBQESA-N	BKAYIFDRRZZKNF	CC(=O)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O	CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	N-Acetyl-L-carnosine	['N-Acetyl-L-carnosine', '56353-15-2', 'N-Acetylcarnosine', 'N-Acetyl carnosine', '(S)-2-(3-Acetamidopropanamido)-3-(1H-imidazol-4-yl)propanoic acid', 'Acetylcarnosine', 'L-Histidine, N-acetyl-b-alanyl-', '0TPN86OQIF', 'N-acetyl-beta-alanyl-L-histidine', 'N-a-acetyl-N-b-alanyl-L-histidine', '(3-Acetamidopropanoyl)-L-histidine', '(2S)-2-{[3-(acetylamino)propanoyl]amino}-3-(1H-imidazol-5-yl)propanoic acid', 'Can-C', 'UNII-0TPN86OQIF', 'Canc', 'EINECS 260-123-2', 'N-(N-Acetyl-beta-alanyl)-L-histidine', 'CL 1700', 'Ac-beta-Ala-His-OH', 'ACETYL CARNOSINE', 'ACE CNS', 'SCHEMBL2513184', 'ACETYL CARNOSINE [INCI]', 'CHEMBL4303521', 'CHEBI:67249', 'DTXSID30204897', 'BKAYIFDRRZZKNF-VIFPVBQESA-N', 'N-(N-Acetyl-beta-alanyl)histidine', 'N-ACETYLCARNOSINE [WHO-DD]', 'AMY25381', 'BCP19530', '(S)-2-(3-Acetamidopropanamido)-3-(1H-imidazol-4-yl)propanoicacid', 'MFCD04039376', 'AKOS016001331', 'AKOS025402233', 'AC-6754', 'AS-15852', 'Nalpha-(N-Acetyl-beta-alanyl)-L-histidine', 'HY-133026', 'A8090', 'CS-0109492', 'N-(N-ACETYL-.BETA.-ALANYL)HISTIDINE', 'L-HISTIDINE, N-ACETYL-.BETA.-ALANYL-', 'A-1080', 'L-HISTIDINE, N-(N-ACETYL-.BETA.-ALANYL)-', 'Q4673297', 'W-105525', 'HISTIDINE, N-(N-ACETYL-.BETA.-ALANYL)-, L-', '(2S)-2-(3-acetamidopropanoylamino)-3-(1h-imidazol-5-yl)propanoic acid', '(S)-2-(3-Acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid', '(S)-2-(3-Acetylamino-propionylamino)-3-(3H-imidazol-4-yl)-propionic acid', '(2S)-2-{[3-(Acetylamino)propanoyl]amino}-3-(1H-imidazol-5-yl)propanoic acid, AldrichCPR', 'N-Acetyl camosine', 'N-Acetyl-L-carnosine', 'N-Acetylcarnosine', '56353-15-2']	268.117155	-1.0069099999999986	both	mcebio	pluskal_mce_1D1_K19_id
OGKYMFFYOWUTKV-UHFFFAOYSA-N	OGKYMFFYOWUTKV	NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1	NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1	120615-25-0	['120615-25-0', 'N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulfonamide', 'CKI-7', 'CKI 7', 'CKI-7 (free base)', 'N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulphonamide', '8-Isoquinolinesulfonamide, N-(2-aminoethyl)-5-chloro-', 'CHEBI:47322', '3IE84W82O5', '2csn', 'CKI', 'UNII-3IE84W82O5', 'CHEMBL489157', 'CKI-7;', 'Isoquinolinesulfonamide, CKI-7', 'SCHEMBL3491587', 'BDBM92674', 'DTXSID20152934', 'OGKYMFFYOWUTKV-UHFFFAOYSA-N', 'MFCD00269886', 'AKOS027446743', 'DB03693', 'NCGC00165762-01', 'MS-24070', 'DB-082055', 'HY-133028', 'CS-0109499', 'NS00070226', 'G12556', 'N-(2-Aminoethyl)-5-chloro-8-isoquinolinesulfonamide', 'W-205095', 'N-(2-aminoethyl)-5-chloro-isoquinoline-8-sulfonamide', 'Q27094604', '5-Chloro-isoquinoline-8-sulfonic acid, (2-amino-ethyl)-amide', 'FT-0661792', '120615-25-0', 'CKI-7 (free base)', '120615-25-0']	285.033875	0.5887700000000002	both	mcebio	pluskal_mce_1D1_K19_id
LUJZZYWHBDHDQX-QFIPXVFZSA-N	LUJZZYWHBDHDQX	Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OCC1COCCN1	Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1	BMS-599626	['BMS-599626', '714971-09-2', 'AC480', 'AC-480', 'BMS 599626', '(S)-Morpholin-3-ylmethyl (4-((1-(3-fluorobenzyl)-1H-indazol-5-yl)amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl)carbamate', 'AC480 (BMS-599626)', 'BMS599626', 'CHEMBL1645462', 'BMS-599626 (AC480)', '2252724U5N', 'Carbamic acid, N-(4-((1-((3-fluorophenyl)methyl)-1H-indazol-5-yl)amino)-5-methylpyrrolo(2,1-F)(1,2,4)triazin-6-yl)-, (3S)-3-morpholinylmethyl ester', '[(3S)-morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate', 'AC1480 (free base)', 'UNII-2252724U5N', 'GTPL7647', 'SCHEMBL12065349', 'DTXSID60221714', 'EX-A2296', 'BDBM50333373', 'MFCD10565678', 'NSC764135', 'NSC799323', 's1056', 'BMS 599626 [WHO-DD]', 'AKOS015999853', 'BCP9000428', 'CCG-269915', 'CS-0407', 'DB12318', 'NSC-764135', 'NSC-799323', 'NCGC00346483-01', 'NCGC00346483-05', 'NCGC00346483-11', '(S)-morpholin-3-ylmethyl 4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)-5-methylpyrrolo[1,2-f][1,2,4]triazin-6-ylcarbamate', 'AC-32830', 'AS-16281', 'HY-10251', 'B5520', 'NS00070341', 'BMS-599626, >=98% (HPLC)', 'J-502499', 'J-519990', 'Q27075357', '(3S)-3-Morpholinylmethyl-[4-[[1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-Carbamic acid', '(S)-morpholin-3-ylmethyl 4-(3-(4-fluorobenzyl)-1H-indazol-6-ylamino)pyrrolo[1,2-f][1,2,4]triazin-6-ylcarbamate', '(S)-morpholin-3-ylmethyl-4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)-5-methylpyrrolo[1,2-f][1,2,4]triazin-6-ylcarbamate', '[(3S)-Morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate', '[4-[[1-(3-fluorophenyl)methyl]-1H-indazol-5-ylamino]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-carbamic acid', 'Carbamic acid, [4-[[1-[(3-Fluorophenyl)methyl]-1h-indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-, (3s)-3-morpholiny lmethyl ester', '[4-[[1-(3-Fluorobenzyl)-1H-indazole-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-yl]carbamic acid [(3S)-morpholine-3-yl]methyl ester', '873837-23-1', 'BMS-599626 (Hydrochloride)', 'BMS-599626 Hydrochloride', 'AC480 HCl', '873837-23-1 (HCl)', '(S)-morpholin-3-ylmethyl (4-((1-(3-fluorobenzyl)-1H-indazol-5-yl)amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl)carbamate hydrochloride', 'BMS-599626 HCl', 'MLS006011278', 'DTXSID60677373', 'AC 480', 'AKOS030526958', 'BMS-599626,AC480', 'CS-0406', 'AC-32042', 'AS-56207', 'HY-12010', 'SMR004703028', 'BMS-599626 - AC480', 'SW219554-1', 'C76865', 'AC480;BMS-599626 HCl;BMS599626;BMS 599626;AC-480', '[(3S)-Morpholin-3-yl]methyl [4-({1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate--hydrogen chloride (1/1)', '[(3S)-morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate;hydrochloride', 'AC480 (Hydrochloride)', 'BMS-599626', 'BMS-599626 (Hydrochloride)', '873837-23-1']	530.219015	1.96144	both	mcebio	pluskal_mce_1D1_K19_id
TUSCHIFEASZBBF-QPPBQGQZSA-N	TUSCHIFEASZBBF	COc1c(S(=O)(=O)N2CC(CN3CCN(c4ccccn4)CC3)C(c3cc(F)ccc3)C2)ccc([N+](=O)[O-])c1	COc1c(S(=O)(=O)N2C[C@@H](CN3CCN(c4ccccn4)CC3)[C@H](c3cc(F)ccc3)C2)ccc([N+](=O)[O-])c1	(rel)-AR234960	['(rel)-AR234960', '1408311-94-3', '1-[[(3R,4R)-4-(3-fluorophenyl)-1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]-4-pyridin-2-ylpiperazine', 'HY-120006A', 'MS-30126', 'CS-0119417', 'G17376', '(rel)-AR234960', '(rel)-AR234960', '1408311-94-3']	555.195168	1.9776500000000004	both	mcebio	pluskal_mce_1D1_K20_id
VIXCLRUCUMWJFF-UHFFFAOYSA-N	VIXCLRUCUMWJFF	CS(=O)(=O)c1cc(Cl)c(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)cc1	CS(=O)(=O)c1cc(Cl)c(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)cc1	Benzobicyclon	['Benzobicyclon', '156963-66-5', 'SB 500', 'Benzobicyclon [ISO]', 'Bicyclo[3.2.1]oct-3-en-2-one, 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)-', '3-(2-chloro-4-(methylsulfonyl)benzoyl)-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one', '3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one', 'SCHEMBL117919', 'DTXSID3057987', 'CHEBI:136658', 'BCP13663', 'AKOS040741310', '3-(2-chloro-4-methylsulfonyl-benzoyl)-2-phenylsulfanyl-bicyclo[3.2.1]oct-2-en-4-one', '3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one', 'MS-28086', 'HY-118742', 'CS-0068362', 'NS00015377', 'SB 500; SB-500; SB500', 'C18536', 'A809788', 'Q27155611', 'Benzobicyclon', 'Benzobicyclon', '156963-66-5']	446.041329	4.700870000000004	positive	mcebio	pluskal_mce_1D1_K20_id
QFWCYNPOPKQOKV-UHFFFAOYSA-N	QFWCYNPOPKQOKV	COc1cccc(-c2cc(=O)c3ccccc3o2)c1N	COc1cccc(-c2cc(=O)c3ccccc3o2)c1N	167869-21-8	"['167869-21-8', 'PD98059', 'PD 98059', '2-(2-amino-3-methoxyphenyl)-4H-chromen-4-one', '2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one', 'PD-98059', 'PD 98,059', '2-(2-amino-3-methoxyphenyl)chromen-4-one', ""2'-AMINO-3'-METHOXYFLAVONE"", '4H-1-Benzopyran-4-one, 2-(2-Amino-3-methoxyphenyl)-', 'PD-098059', 'C16H13NO3', 'MFCD00671789', 'SJE1IO5E3I', 'CHEMBL35482', 'CHEBI:77954', ""2-(2'-amino-3'-methoxyphenyl)oxanaphthalen-4-one"", 'NSC-679828', '2-(2-Amino-3-methoxy-phenyl)-chromen-4-one', 'SR-01000076097', 'PD 098059', '2-(2-Amino-3-methoxyphenyl)-chromen-4-one', 'NSC 679829', 'Tocris-1213', 'PD098059', 'Lopac-P-215', 'BiomolKI_000001', 'UNII-SJE1IO5E3I', '2-(2-amino-3-methoxy-phenyl)chromen-4-one', 'BiomolKI2_000011', 'PD 98,059, solid', 'Lopac0_001028', 'BMK1-B1', 'BSPBio_000996', 'KBioGR_000336', 'KBioSS_000336', 'MLS006010134', 'SCHEMBL157826', '4H-1-Benzopyran-4-one,2-(2-amino-3-methoxyphenyl)-', 'GTPL5241', ""2''-amino-3''-methoxyflavone"", 'BCBcMAP01_000049', 'KBio2_000336', 'KBio2_002904', 'KBio2_005472', 'KBio3_000671', 'KBio3_000672', 'DTXSID40168416', 'QFWCYNPOPKQOKV-UHFFFAOYSA-N', 'BCPP000123', 'Bio1_000475', 'Bio1_000964', 'Bio1_001453', 'Bio2_000338', 'Bio2_000818', 'HMS1362B17', 'HMS1792B17', 'HMS1990B17', 'HMS3229M08', 'HMS3263M17', 'HMS3267D03', 'HMS3403B17', 'HMS3412O09', 'HMS3649N14', 'HMS3654I16', 'HMS3676O09', 'BCP02423', 'EX-A2127', 'PD 98059 [WHO-DD]', 'Tox21_501028', 'BDBM50108771', 'HB2244', 'NSC679828', 's1177', '2-(2-Amino-3-methoxyphenyl)chromone', 'AKOS015995212', 'BCP9001060', 'BP34124', 'CCG-100605', 'CS-0169', 'LP01028', 'NSC 679828', 'NSC-679829', 'SB16629', 'SDCCGSBI-0051000.P003', 'IDI1_002093', 'SMP2_000052', 'NCGC00015790-01', 'NCGC00015790-02', 'NCGC00015790-03', 'NCGC00015790-04', 'NCGC00015790-05', 'NCGC00015790-06', 'NCGC00015790-07', 'NCGC00015790-08', 'NCGC00025045-01', 'NCGC00025045-02', 'NCGC00025045-03', 'NCGC00025045-04', 'NCGC00025045-05', 'NCGC00179347-01', 'NCGC00261713-01', 'AC-28412', 'AS-19374', 'HY-12028', 'NCI60_028554', 'SMR001456459', 'SY052749', 'EU-0101028', 'FT-0716482', 'P-215', 'SW218254-2', 'A25454', 'P-4313', 'PD 98059 & Z-100', 'J-505513', 'SR-01000076097-1', 'SR-01000076097-3', 'SR-01000076097-6', '2-(2-amino-3-methoxyphenyl)-4-oxo-4H-[1]benzopyran', 'BRD-K62810658-001-05-6', 'BRD-K62810658-001-06-4', 'Q27088281', '2-(2-Amino-3-methoxy-phenyl)-chromen-4-one(PD98059)', 'PD 98059 - CAS 167869-21-8', '4H-1-Benzopyran-4-one, 2-(2-amino-3-methoxyphenyl)- & Z-100', 'EC-000.2425', '167869-21-8', 'PD98059', '167869-21-8']"	267.089543	2.29923	positive	mcebio	pluskal_mce_1D1_K20_id
LSPANGZZENHZNJ-UHFFFAOYSA-N	LSPANGZZENHZNJ	COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1	COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1	153436-54-5	['153436-54-5', 'N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine', 'PD153035', 'PD-153035', 'pd 153035', '4-(3-BROMOANILINO)-6,7-DIMETHOXYQUINAZOLINE', 'SU-5271', 'NSC-669364', 'AG-1517', '4-(3-bromophenylamino)-6,7-dimethoxyquinazoline', 'WHI-P-79', 'TC62B68RSL', '(3-Bromophenyl)(6,7-dimethoxyquinazolin-4-yl)amine', 'CHEMBL29197', '4-QUINAZOLINAMINE, N-(3-BROMOPHENYL)-6,7-DIMETHOXY-', '4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinazoline', '4-((3-bromophenyl)amino)-6,7-dimethoxyquinazoline', 'UNII-TC62B68RSL', 'SR-01000597835', 'GI 230329A', 'N-(3-BROMOPHENYL)-6,7-DIMETHOXY-4-QUINAZOLINAMINE', 'Tocris-1037', 'SCHEMBL9423', 'AG-1517 HCl', 'BDBM3032', 'CHEBI:91076', 'LSPANGZZENHZNJ-UHFFFAOYSA-', 'DTXSID80165328', 'LSPANGZZENHZNJ-UHFFFAOYSA-N', 'BCP00569', 'EX-A1235', 'AG1517', 'HSCI1_000100', 'MFCD00934896', 's6546', 'AKOS003676410', 'BCP9001062', 'CS-0143', 'DS-1673', 'NSC 669364', 'NCGC00024956-01', 'NCGC00024956-02', 'NCGC00024956-04', 'NCGC00024956-18', 'NCGC00024956-19', 'AC-32897', 'AM808088', 'HY-14346', 'FT-0643505', 'PD 153035(AG-1517)', 'A15258', 'K00043', 'N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-', 'J-009016', 'J-523873', 'SR-01000597835-2', 'BRD-K26603252-001-01-9', 'Q27163047', 'PD 153035 - CAS 153436-54-5', 'PD153035;SU-5271; AG1517; ZM 252868', 'PD 153035; SU 5271; 4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinazoline', 'InChI=1/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)', 'DB-028592', '183322-45-4', 'PD153035 (Hydrochloride)', 'PD153035 hydrochloride', 'N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride', 'PD-153035 hydrochloride', 'PD153035 HCl', 'PD 153035 HYDROCHLORIDE', 'Tyrphostin AG 1517', 'SU-5271 hydrochloride', 'AG 1517', 'SU 5271', 'AG 1517 hydrochloride', 'ZM 252868', 'PD153035.HCl', 'AHJ252P69N', 'CHEMBL1204168', '183322-45-4 (HCl)', 'N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride', '4-[(3-BROMOPHENYL)AMINO]-6,7-DIMETHOXYQUINAZOLINE HYDROCHLORIDE', '4-Quinazolinamine, N-(3-bromophenyl)-6,7-dimethoxy-, hydrochloride (1:1)', '6,7-Dimethoxy-4-[N-(3-bromophenyl)amino]quinazoline hydrochloride', '205195-07-9', 'N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine HCl', 'UNII-AHJ252P69N', '6,7-DIMETHOXY-4-(N-(3-BROMOPHENYL)AMINO)QUINAZOLINE HYDROCHLORIDE', 'SCHEMBL93918', 'MLS006011079', 'PD153035HCl', 'AG-1517 HYDROCHLORIDE', 'WHI-P-79 HYDROCHLORIDE', 'CHEBI:91075', 'DTXSID30171414', 'EX-A220', 'PD 153035.HCl', 'PD-153035 HCl', 'PD-153035.HCl', 'ZM 252868 HCl', 'BCP16320', 'MFCD01074805', 's1079', 'AKOS003077033', 'CS-0142', 'EX-3384', 'AC-29959', 'BS-16156', 'DA-43446', 'HY-12013', 'SMR004702867', 'ZM252868', 'B4945', 'FT-0711790', 'ZM 252868,', 'EC-000.2349', 'PD153035 hydrochloride, >=98% (HPLC)', 'J-011739', 'J-518170', 'PD153035 HCl (SU-5271, AG1517)', 'SR-01000597835-1', 'Q27163046', 'N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-aminehydrochloride', 'N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-aminium chloride', 'N-(3-Bromophenyl)-6,7-dimethoxy-4-quinazolinamine Hydrochloride', '4-Quinazolinamine, N-(3-bromophenyl)-6,7-dimethoxy-, hydrochloride (1:?)', '4-QUINAZOLINAMINE, N-(3-BROMOPHENYL)-6,7-DIMETHOXY-, MONOHYDROCHLORIDE', 'PD153035 (Hydrochloride);SU-5271 (Hydrochloride); AG1517 (Hydrochloride); ZM 252868 (Hydrochloride)', 'SU-5271 (Hydrochloride); AG1517 (Hydrochloride); ZM 252868 (Hydrochloride)', '153436-54-5', 'PD153035 (Hydrochloride)', '183322-45-4']	359.026939	2.03864	both	mcebio	pluskal_mce_1D1_K20_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Citric acid bp', 'Citric acid,hydrous', 'Citric acid, hydrous', 'INS NO.330', 'INS-330', '10402-15-0', 'E-330', 'Citric acid-[13C6]', 'Citric Acid (Anhydrous)', 'citric acid (Fragrance Grade)', 'Citric Acid (Industrial Grade)', 'BBL002530', 'STK286098', '220439-24-7', 'Diethyl aminoethyl hexanoate citrate', '2-Diethylaminoethyl Hexanoate 2-Hydroxypropane-1,2,3-tricarboxylate', '2-(diethylamino)ethyl hexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid', '2-(diethylamino)ethyl hexanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'DA-6 citrate', 'DTXSID60849659', '2-Diethylaminoethyl hexanoate citrate', 'AKOS030228354', 'HY-112106A', 'AS-72305', 'CS-0044237', 'E79219', '2-(Diethylamino)ethylhexanoate2-hydroxypropane-1,2,3-tricarboxylate', '2-(Diethylamino)ethyl hexanoate 2-hydroxypropane-1,2,3-tricarboxylate', '2-Hydroxypropane-1,2,3-tricarboxylic acid--2-(diethylamino)ethyl hexanoate (1/1)', 'DA-6 citrate; 2-Diethylaminoethyl hexanoate citrate', 'citric acid', 'Diethyl aminoethyl hexanoate citrate', '220439-24-7']	192.027003	-1.2484999999999995	negative	mcebio	pluskal_mce_1D1_K20_id
PPAIMZHKIXDJRN-FMDGEEDCSA-N	PPAIMZHKIXDJRN	CCNC1=NC2C(OC(CO)C(O)C2O)S1	CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1	(3aR,5R,6S,7R,7aR)-2-(Ethylamino)-3a,6,7,7a-tetrahydro-5-(hydroxymethyl)-5H-pyrano[3,2-d]thiazole-6,7-diol	"['(3aR,5R,6S,7R,7aR)-2-(Ethylamino)-3a,6,7,7a-tetrahydro-5-(hydroxymethyl)-5H-pyrano[3,2-d]thiazole-6,7-diol', 'HMS3648I18', 'Thiamet G, >=98% (HPLC)', 'EX-A2240', 'MFCD15144964', 's7213', 'AKOS024458135', 'CCG-266939', 'AC-32945', 'BS-14158', 'HY-12588', 'SR-01000946377', 'SR-01000946377-1', 'W-200641', ""1,2-Dideoxy-2'-ethylamino-a-D-glucopyranoso-[2,1-d]-2'-thiazoline"", '1009816-48-1', 'Thiamet G', 'Thiamet-G', 'CHEMBL1213603', ""1,2-Dideoxy-2'-ethylamino-alpha-D-glucopyranoso-[2,1-d]-DELTA2'-thiazoline"", '2vvn', 'SCHEMBL1898821', 'GTPL10509', 'BDBM50323697', 'NCGC00344096-03', '5H-Pyrano[3,2-d]thiazole-6,7-diol, 2-(ethylamino)-3a,6,7,7a-tetrahydro-5-(hydroxymethyl)-, (3aR,5R,6S,7R,7aR)-', 'SW219118-1', 'D83468', 'J-000295', 'Q27463816', '(3aR)-2-(Ethylamino)-6beta,7alpha-dihydroxy-3aalpha,6,7,7aalpha-tetrahydro-5H-pyrano[3,2-d]thiazole-5alpha-methanol', '(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol', '(3aR,5R,6S,7R,7aR)-2-(Ethylamino)-3a,6,7,7a-tetrahydro-5-(hydroxymethyl)-5H-pyrano[3,2-d]thiazole-6,7-diol', 'Thiamet G', '1009816-48-1']"	248.083078	-1.4936999999999994	positive	mcebio	pluskal_mce_1D1_K20_id
ONIHBIZGUJZDHG-FQEVSTJZSA-N	ONIHBIZGUJZDHG	NC1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O	N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O	UNC2541	['UNC2541', '1612782-86-1', '(7s)-7-Amino-N-[(4-Fluorophenyl)methyl]-8-Oxo-2,9,16,18,21-Pentaazabicyclo[15.3.1]henicosa-1(21),17,19-Triene-20-Carboxamide', '(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide', 'CHEMBL4290493', 'SCHEMBL17168063', 'BDBM308455', 'EX-A3142', 'AKOS040742804', 'US9649309, Compound UNC2541A', 'AC-31431', 'MS-28724', 'HY-125510', 'CS-0092091', 'D87164', 'UNC2541', 'UNC2541', '1612782-86-1']	471.275802	1.6866599999999998	both	mcebio	pluskal_mce_1D1_K20_id
USZAGAREISWJDP-UHFFFAOYSA-N	USZAGAREISWJDP	N#Cc1ccc(Oc2cc3c(cc2)B(O)OC3)cc1	N#Cc1ccc(Oc2cc3c(cc2)B(O)OC3)cc1	Crisaborole	['Crisaborole', '906673-24-3', 'AN-2728', 'AN2728', '4-((1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)oxy)benzonitrile', 'Eucrisa', 'AN 2728', 'Staquis', '5-(4-cyanophenoxy)-2,3-dihydro-1-hydroxy-2,1-benzoxaborole', 'Crisaborole (AN2728)', 'Crisaborole topical ointment 2%', 'UNII-Q2R47HGR7P', 'Q2R47HGR7P', '4-((1-HYDROXY-1,3-DIHYDROBENZO-[C][1,2]OXABOROL-5-YL)OXY)BENZONITRILE', 'CHEMBL484785', '4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile', 'CHEBI:134677', '4-((1-Hydroxy-1,3-dihydrobenzo(c)(1,2)oxaborol-6-yl)oxy)benzonitrile', 'MFCD17169940', '906673-25-4', '4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile', 'Benzonitrile, 4-((1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy)-', '4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)benzonitrile', 'compound 5b (PMID: 19303290)', 'compound 5b [PMID: 19303290]', 'Crisaborole [USAN]', 'crisaborol', 'crisaborolum', '4-((1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy)benzonitrile', 'C14H10BNO3', '4-[(1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)oxy]benzonitrile', 'Crisaborole [INN]', 'Eucrisa (TN)', 'CRISABOROLE [MI]', 'Crisaborole (USAN/INN)', 'Crisaborole [USAN:INN]', 'Crisaborole(AN-2728)', 'CRISABOROLE [WHO-DD]', 'SCHEMBL595261', 'GTPL9151', 'Crisaborole, >=98% (HPLC)', 'CRISABOROLE [ORANGE BOOK]', 'D11AH06', 'DTXSID10238231', 'TQP0866', 'USZAGAREISWJDP-UHFFFAOYSA-N', 'BCP08677', 'EX-A1087', '4-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]benzonitrile', 'BDBM50277665', 'AKOS016005425', 'CCG-266972', 'CS-1057', 'DB05219', 'SB16802', 'NCGC00345792-01', 'NCGC00345792-02', 'NCGC00345792-04', 'AC-30331', 'AS-70551', 'HY-10978', 'SY113089', 'FT-0767999', 'NS00073519', 'S5014', 'PF-06930164', 'C90571', 'C90670', 'D10873', 'F51164', '5-(4-cyanophenoxy)-1-hydroxy-2,1-benzoxaborole', 'EN300-7359142', 'Q21098894', 'Crisaborole;4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)benzonitrile;AN-2728', '1073669-75-6', 'DB-078771', 'AN-2728; PF-06930164', 'Crisaborole', 'Crisaborole', '906673-24-3']	251.075374	0.5340400000000001	missing	mcebio	pluskal_mce_1D1_K20_id
YQVUADHJKWJHAF-UHFFFAOYSA-N	YQVUADHJKWJHAF	Nc1n[nH]c2c1ccc(-c1cn(Cc3cc(Cl)ccc3)c(=O)cc1)c2	Nc1n[nH]c2c1ccc(-c1cn(Cc3cc(Cl)ccc3)c(=O)cc1)c2	SLV-2436	['SLV-2436', '2095704-43-9', 'SEL-201', '5-(3-Amino-1H-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one', 'CID 129052025', 'SEL201', 'CHEMBL4764756', '5-(3-amino-1H-indazol-6-yl)-1-(3-chlorobenzyl)pyridin-2(1H)-one', 'A1LU6', 'SCHEMBL18764462', 'BCP29427', 'VID70443', 'BDBM50562615', 's6888', 'BS-15825', 'HY-112113', 'CS-0043363', 'D80426', 'SLV 2436 pound>>SLV2436 pound>>SEL201-88; SEL-201 pound>>SEL201 88; SEL 201 pound>>SEL20188; SEL201', 'SLV2436', 'SLV 2436', 'SEL201-88', 'SEL201-88; SEL-201', 'SLV-2436', 'SLV-2436', '2095704-43-9']	350.093439	3.331630000000001	both	mcebio	pluskal_mce_1D1_K20_id
UGWOJXZJIZUKDP-UHFFFAOYSA-N	UGWOJXZJIZUKDP	S=C(Nc1ccccn1)c1ccccn1	S=C(Nc1ccccn1)c1ccccn1	39122-38-8	['39122-38-8', 'N-(pyridin-2-yl)pyridine-2-carbothioamide', 'NSC 185058', 'N-pyridin-2-ylpyridine-2-carbothioamide', '2-Pyridinecarbothioamide, N-2-pyridinyl-', 'NSC185058', 'MLS000104342', 'MLS000756413', 'SMR000054277', 'NSC-185058', 'Oprea1_465351', 'N-(2-pyridyl)thiopicolinamide', 'CHEMBL112597', 'cid_750538', 'SCHEMBL2894809', 'BDBM34545', 'DTXSID80353743', 'HMS2307I19', 'BCP30689', 'MFCD00448857', 'AKOS000361102', 'NSC 185058?', 'NCGC00078440-02', 'BS-16731', 'N-(2-pyridinyl)-2-pyridinecarbothioamide', 'HY-125169', 'CS-0089745', 'EU-0046459', 'MLS000756413-02', 'D70755', 'EN300-214523', 'Z1509144734', 'NSC-185058; NSC 185058;2-Pyridinecarbothioamide, N-2-pyridinyl-', 'STK326403', '39122-38-8', 'NSC 185058', '39122-38-8']	215.051718	1.82888	positive	mcebio	pluskal_mce_1D1_K20_id
IKQCSJBQLWJEPU-UHFFFAOYSA-N	IKQCSJBQLWJEPU	O=S(=O)(O)c1c(O)ccc(O)c1	O=S(=O)(O)c1c(O)ccc(O)c1	Dobesilic acid	['Dobesilic acid', '2,5-Dihydroxybenzenesulfonic Acid', '88-46-0', '2,5-Dihydroxybenzenesulphonic acid', 'Dobesilate', 'Hydroquinone sulfonic acid', 'UNII-TO0PAT081I', 'TO0PAT081I', 'CHEBI:71157', 'Benzenesulfonic acid,2,5-dihydroxy-', 'EINECS 201-833-4', 'DTXSID8045014', 'HYDSULFOP', 'Prestwick0_001015', 'Prestwick1_001015', 'Prestwick2_001015', 'Prestwick3_001015', 'Dobesilic acid [WHO-DD]', 'BSPBio_001169', '2,5-Dihydroxybenzenesulfonate', 'SCHEMBL232087', 'SPBio_003040', 'BPBio1_001287', 'CHEMBL1232131', 'DTXCID6025014', '2,5 dihydroxybenzenesulfonic acid', '2,5-dihydroxybenzene sulphonic acid', '2,5-dihydroxy benzene sulfonic acid', 'AKOS006319262', 'DB13529', 'NCGC00017041-05', 'AB00514700', 'NS00008922', 'Dobesilic acid (sold as CALCIUM DOBESILATE', 'AB00514700_02', 'Q27139347', 'BB 0259307', '20123-80-2', 'Calcium dobesilate', 'Dexium', 'Dobesilate calcium', 'Calcium 2,5-dihydroxybenzenesulfonate', 'Doxium', 'Hydroquinone calcium sulfonate', 'Calcium Dobesilate [INN]', '205 E', 'Benzenesulfonic acid, 2,5-dihydroxy-, calcium salt (2:1)', '2,5-Dihydroxybenzenesulfonic acid calcium salt', 'CALCIUM DOXYBENSYLATE', 'Calcii dobesilas', '205-E', '5921X1560Q', 'Calcium dobesilate (INN)', 'Dobesilato calcico', 'Doxi-OM', 'Dobesilate de calcium', 'calcium bis(2,5-dihydroxybenzenesulfonate)', 'Calcium Dobesilate Hydrate', 'Calciumdobesilate', 'Calcium hydrochinonsulfonat', 'Dobesilato calcio', 'Dobesilato di calcio [DCIT]', 'Dobesilato di calcio', 'Calcii dobesilas [INN-Latin]', 'Dobesilato calcio [INN-Spanish]', 'Dobesilate de calcium [INN-French]', 'EINECS 243-531-5', 'Calcium bis(2,5-dihydroxybenzolsulfonat)', 'UNII-5921X1560Q', 'Doxium (TN)', 'Calcium Dobesilate,(S)', 'SCHEMBL148396', 'Benzenesulfonic acid, 2,5-dihydroxy-, calcium salt', '2,5-Dihydroxybenzenesulfonic acid calcium salt (2:1)', 'DOBESILATE CALCIUM [MI]', 'CHEMBL2106191', 'EXO-2-AMINONORBORNANE99', 'DTXSID60173946', 'BCP13786', 'CALCIUM DOBESILATE [WHO-DD]', 'AKOS005267175', 'Dobesilate Calcium, >=98% (HPLC)', 'calcium 2,5-bis(oxidanyl)benzenesulfonate', 'DB-045100', 'HY-111603', 'C2789', 'CS-0088365', 'FT-0625554', 'CALCIUM 2,5-DIHYDROXYBENZENESULPHONATE', 'D07427', 'D70205', 'A814261', 'J-013032', 'Q5018825', 'Dobesilic acid', 'Calcium dobesilate', '20123-80-2']	189.993594	-0.6883300000000001	negative	mcebio	pluskal_mce_1D1_K21_id
ONDVWISBMHHLGZ-SBJIGXGQSA-N	ONDVWISBMHHLGZ	Cc1c(-c2ccc(CNC(=O)C3CC(O)CN3C(=O)C(NC(=O)COCCOc3ccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)cc3)C(C)(C)C)cc2)scn1	Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOc3ccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)cc3)C(C)(C)C)cc2)scn1	GMB-475	['GMB-475', '2490599-18-1', '(2S,4R)-1-((S)-3,3-dimethyl-2-(2-(2-(4-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenoxy)ethoxy)acetamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', '2489876-37-9', '(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', 'CHEMBL5190713', 'SCHEMBL22440821', 'ONDVWISBMHHLGZ-SBJIGXGQSA-N', 'EX-A3614', 's8888', 'AKOS037649355', 'BP-28372', 'BS-18108', 'HY-125834', 'CS-0100935', 'D81569', '(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-{2-[4-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)phenoxy]ethoxy}acetamido)butanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide', 'MFCD32220458', 'GMB-475', 'GMB-475', None]	861.313152	3.866720000000004	both	mcebio	pluskal_mce_1D1_K21_id
VYLOOGHLKSNNEK-JWTNVVGKSA-N	VYLOOGHLKSNNEK	O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1	O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1	Tropifexor	['Tropifexor', '1383816-29-2', 'LJN452', 'NVP-LJN452-NXA', 'Tropifexor (LJN452)', 'LJN-452', 'Tropifexor [INN]', 'Tropifexor [USAN]', 'NMZ08KM76Z', '2-[(1R,3r,5S)-3-({5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid', 'rel-2-((1R,3r,5S)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octan-8-yl)-4-fluorobenzo[d]thiazole-6-carboxylic acid', 'Tropifexor (USAN)', 'CPD1549', '2-((1R,5S)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)-1,2-oxazol-4-yl)methoxy)-8-azabicyclo(3.2.1)octan-8-yl)-4-fluoro-1,3-benzothiazole-6-carboxylic acid', '2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid', 'LJN452; Tropifexor', 'Tropifexor [WHO-DD]', 'Tropifexor [USAN:INN]', 'UNII-NMZ08KM76Z', 'GTPL9725', 'CHEMBL4298169', 'SCHEMBL17848159', 'SCHEMBL19178329', 'SCHEMBL20788139', 'VYLOOGHLKSNNEK-JWTNVVGKSA-N', 'VYLOOGHLKSNNEK-PIIMJCKOSA-N', 'DTXSID001100225', 'AMY16804', 'EX-A1934', 'BDBM50527040', 'MFCD31619256', 's8733', 'WHO 10443', 'AKOS037648712', 'compound 1 [PMID: 29148806]', 'CS-8153', 'AC-30341', 'BS-15324', 'HY-107418', 'D11548', 'F53709', 'A903437', '2-((1R,3R,5S)-3-((5-CYCLOPROPYL-3-(2-(TRIFLUOROMETHOXY)PHENYL)-1,2-OXAZOL-4-YL)METHOXY)-8- AZABICYCLO(3.2.1)OCTAN-8-YL)-4-FLUORO-1,3-BENZOTHIAZOLE-6-CARBOXYLIC ACID', '2-((1R,5S)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octan-8-yl)-4-fluorobenzo[d]thiazole-6-carboxylic acid', '2-[(3-endo)-3-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-6-benzothiazolecarboxylic acid', '6-BENZOTHIAZOLECARBOXYLIC ACID, 2-((3-ENDO)-3-((5-CYCLOPROPYL-3-(2- (TRIFLUOROMETHOXY)PHENYL)-4-ISOXAZOLYL)METHOXY)-8-AZABICYCLO(3.2.1)OCT-8- YL)-4-FLUORO-', 'GWF', '1383819-10-0', 'Tropifexor', 'Tropifexor', '1383816-29-2']	603.145105	5.465610000000005	both	mcebio	pluskal_mce_1D1_K21_id
WRNXUQJJCIZICJ-UHFFFAOYSA-N	WRNXUQJJCIZICJ	Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1	Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1	Mozavaptan	['Mozavaptan', '137975-06-5', 'Opc-31260', 'Mozavaptan [INN]', 'Opc 31260', 'Mozavaptane', 'N-(4-(5-(dimethylamino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide', 'Mozavaptan free base', 'CHEMBL420762', 'DTXSID8057641', 'OPC31260', '137975-06-5 (free base)', '17OJ42922Y', 'N-(4-(((5RS)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide', 'Benzamide, N-(4-((5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methyl-', 'Benzamide, N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-', 'UNII-17OJ42922Y', 'C27H29N3O2', '5-Dimethylamino-1-(4-(2-methylbenzoylamino)benzoyl)-2,3,4,5-tetrahydro-1H-benzazepine', 'N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide', 'MOZAVAPTAN [MI]', 'MOZAVAPTAN [MART.]', 'MOZAVAPTAN [WHO-DD]', 'N-(4-((5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide', 'OPC31260l', 'GTPL2197', 'SCHEMBL1649322', 'DTXCID9031430', 'BDBM35714', 'CHEBI:135694', 'BCP06718', 'EX-A1127', 'Tox21_113926', 'MFCD00908918', 's2920', 'AKOS015895761', 'AC-4255', 'CCG-268974', 'CS-6286', 'SB18801', 'NCGC00262931-01', 'NCGC00262931-02', 'AS-35085', 'HY-18346', 'CAS-137975-06-5', 'NS00126434', 'A807320', 'L001435', 'Q-101868', 'Q12746116', 'N-[4-(5-dimethylamino2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide', 'N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-2-methyl-benzamide', 'N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-oxomethyl]phenyl]-2-methylbenzamide', 'N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-benzamide', 'Mozavaptan hydrochloride', '138470-70-9', 'mozavaptan HCl', 'Physuline', 'Mozavaptan (hydrochloride)', 'Mozavaptane hydrochloride', 'F39AR1YW1O', 'OPC-31260 (hydrochloride)', 'N-(4-(5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide hydrochloride', '138470-70-9 (HCl)', 'Benzamide, N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-, hydrochloride (1:1)', 'OPC 31260 hydrochloride', 'Mozavaptane hydrochloride (JAN)', 'MOZAVAPTANE HYDROCHLORIDE [JAN]', 'UNII-F39AR1YW1O', 'benzamide, N-(4-((5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methyl-, hydrochloride (1:1)', 'OPC-31260 hydrochloride?', '5-(Dimethylamino)-1-[4-(2-methylbenzamido)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine hydrochloride', 'SCHEMBL1111095', 'CHEMBL5087555', 'CHEBI:31869', 'DTXSID90930125', 'BCP25023', 'MFCD11111965', 'MOZAVAPTAN HYDROCHLORIDE [MI]', 'AKOS015969260', 'AT37448', 'SB18800', 'MOZAVAPTAN HYDROCHLORIDE [WHO-DD]', 'AC-23018', 'MS-28539', 'HY-123593', 'CS-0083763', 'FT-0689853', 'OPC 31260 hydrochloride, >=98% (HPLC)', 'D01855', 'J-007136', 'Q27277577', 'BENZAMIDE, N-(4-((5-(DIMETHYLAMINO)-2,3,4,5-TETRAHYDRO-1H-1-BENZAZEPIN-1-YL)CARBONYL)PHENYL)-2-METHYL-, MONOHYDROCHLORIDE, (+/-)-', 'Benzamide,N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-,hydrochloride(1:1)', 'N-(4-(((5RS)-5-(DIMETHYLAMINO)-2,3,4,5-TETRAHYDRO-1H-BENZO(B)AZEPIN-1-YL)CARBONYL(PHENYL)-2-METHYLBENZAMIDE MONOHYDROCHLORIDE', 'N-[4-[5-(dimethylamino)-2,3,4, 5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide hydrochloride', 'N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride', 'N-{4-[5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide--hydrogen chloride (1/1)', 'FT-0652996', 'Mozavaptan', 'Mozavaptan (hydrochloride)', '138470-70-9']	427.225977	4.310560000000004	positive	mcebio	pluskal_mce_1D1_K21_id
DCGOHGQJHJXBGW-UHFFFAOYSA-N	DCGOHGQJHJXBGW	Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2cc3c(cc2)c2c(o3)C(C)(C)c3c(ccc(NS(C)(=O)=O)c3)C2=O)n1	Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2cc3c(cc2)c2c(o3)C(C)(C)c3c(ccc(NS(C)(=O)=O)c3)C2=O)n1	CH7057288	['CH7057288', '2095616-82-1', 'N-(tert-Butyl)-2-((6,6-dimethyl-8-(methylsulfonamido)-11-oxo-6,11-dihydronaphtho[2,3-b]benzofuran-3-yl)ethynyl)-6-methylisonicotinamide', 'CH-7057288', 'CHEMBL4457566', 'N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide', 'N-tert-butyl-2-[2-[8-(methanesulfonamido)-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methylpyridine-4-carboxamide', 'V86FZ29QXL', 'GTPL12237', 'BCP33760', 'EX-A3187', 'BDBM50525707', 'NSC812052', 's8788', 'ZB1627', 'AKOS040758780', 'compound 7 [PMID: 36066182]', 'NSC-812052', 'AC-36361', 'BC168481', 'MS-30300', 'HY-107362', 'CH 7057288', 'CS-0028214', 'CH-7057288; CH 7057288', '2-[2-[6,11-Dihydro-6,6-dimethyl-8-[(methylsulfonyl)amino]-11-oxobenzo[b]naphtho[2,3-d]furan-3-yl]ethynyl]-N-(1,1-dimethylethyl)-6-methyl-4-pyridinecarboxamide', '4-Pyridinecarboxamide, 2-[2-[6,11-dihydro-6,6-dimethyl-8-[(methylsulfonyl)amino]-11-oxobenzo[b]naphtho[2,3-d]furan-3-yl]ethynyl]-N-(1,1-dimethylethyl)-6-methyl-', 'RCH', 'CH7057288', 'CH7057288', '2095616-82-1']	569.198442	4.059410000000003	both	mcebio	pluskal_mce_1D1_K21_id
WAOQONBSWFLFPE-VIFPVBQESA-N	WAOQONBSWFLFPE	CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	RACLOPRIDE	['RACLOPRIDE', '84225-95-6', '(S)-3,5-dichloro-N-((1-ethylpyrrolidin-2-yl)methyl)-2-hydroxy-6-methoxybenzamide', '3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide', 'CHEMBL8809', '430K3SOZ7G', 'DTXSID9045687', 'NCGC00025303-03', 'FLA 870', 'DTXCID7025687', 'Racloprida', 'Raclopridum', '[3H]raclopride', '3,5-dichloro-N-{[(2s)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzamide', '[3H]-raclopride', 'SMR000449275', 'CAS-84225-95-6', 'Raclopridum [Latin]', 'Racloprida [Spanish]', 'Raclopride [INN:BAN]', 'SR-01000597538', 'UNII-430K3SOZ7G', 'S-raclopride', '(S)-3,5-DICHLORO-N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-2-HYDROXY-6-METHOXYBENZAMIDE', '(S)-3,5-Dichloro-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-6-methoxybenzamide', '(-)-raclopride', 'S-(-)-raclopride', 'Tocris-1810', 'RACLOPRIDE [INN]', 'Biomol-NT_000027', 'GTPL94', 'RACLOPRIDE [MART.]', '3,5-Dichloro-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-6-methoxybenzamide', 'RACLOPRIDE [WHO-DD]', 'MLS000758220', 'MLS001423957', 'SCHEMBL116054', 'C15H20Cl2N2O3', 'BPBio1_001215', 'GTPL3299', 'CHEBI:92070', '3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-6-methoxy-benzamide(Raclopride)', 'HMS2051C03', 'HMS2089C20', 'HMS2232D05', 'HMS3268I08', 'HMS3412J08', 'HMS3676J08', 'HMS3713O20', 'EX-A5252', 'Tox21_110961', 'BDBM50005118', 'MFCD02179386', 'PDSP1_000924', 'AKOS015966951', 'Tox21_110961_1', 'CCG-100752', 'DB12518', 'NC00002', 'SDCCGSBI-0051054.P002', 'NCGC00025303-01', 'NCGC00025303-02', 'NCGC00025303-04', 'NCGC00025303-05', 'NCGC00025303-06', 'NCGC00025303-10', 'AS-73734', 'HY-103414', 'CS-0027846', 'NS00015036', 'R0094', 'D82063', 'AB00639928-12', 'A-40664', 'Q7279814', 'SR-01000597538-1', 'SR-01000597538-3', 'BRD-K04111260-001-01-9', 'BRD-K04111260-001-05-0', '(-)-(S)-3,5-Dichlor-N-((1-ethyl-2-pyrrolidinyl)methyl)-6-hydroxy-o-anisamid', '(-)-(S)-3,5-Dichloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-6-hydroxy-o-anisamide', '(S)-3,5-DICHLORO-N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-6-HYDROXY-O-ANISAMIDE', '(S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-6-methoxy-benzamide', '(S)3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-6-methoxy-benzamide', '3,5-Dichloro-N-((S)-1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-6-methoxy-benzamide', '3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-6-methoxy-benzamide (raclopride)', 'Benzamide, 3,5-dichloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-6-methoxy-, (-)-', 'Raclopride;3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-6-methoxy-benzamide', '104953-11-9', '(?)- Raclopride', 'RACLOPRIDE', 'Raclopride', '84225-95-6']	346.085098	1.9421700000000004	positive	mcebio	pluskal_mce_1D1_K21_id
XKZDWYDHEBCGCG-UHFFFAOYSA-N	XKZDWYDHEBCGCG	Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1	587841-73-4	['587841-73-4', 'ZCL278', 'ZCL 278', 'ZCL-278', '2-(4-bromo-2-chlorophenoxy)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenylcarbamothioyl)acetamide', '2-(4-bromo-2-chlorophenoxy)-N-((4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)carbamothioyl)acetamide', '1-[2-(4-BROMO-2-CHLOROPHENOXY)ACETYL]-3-{4-[(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFAMOYL]PHENYL}THIOUREA', '2-(4-bromo-2-chlorophenoxy)-N-[[[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]amino]thioxomethyl]-acetamide', '4-[({[(4-bromo-2-chlorophenoxy)acetyl]amino}carbothioyl)amino]-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide', 'C21H19BrClN5O4S2', '2-(4-bromo-2-chlorophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide', 'CHEMBL4303380', 'SCHEMBL14060769', 'EX-A216', 'HMS3653A10', 'AMY24209', 'BCP08398', 'MFCD03623090', 's7293', 'AKOS000494749', 'CCG-270148', 'CS-1731', 'SB19477', 'NCGC00371139-01', 'NCGC00371139-12', '2-(4-Bromo-2-chlorophenoxy)-N-[[[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]amino]thioxomethyl]acetamide', 'AC-32668', 'AS-74805', 'HY-13963', 'FT-0748621', 'SW219702-1', 'EN300-128420', 'A869366', 'AN-329/41770289', 'Z57396845', '2-(4-bromo-2-chlorophenoxy)-N-({4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}carbamothioyl)acetamide', 'STK125289', 'DA-42020', '587841-73-4', 'ZCL278', '587841-73-4']	582.975036	2.7610800000000006	both	mcebio	pluskal_mce_1D1_K21_id
CSSGBPKFVJOAIZ-LBPRGKRZSA-N	CSSGBPKFVJOAIZ	CC(CO)NC(=O)c1nc(-c2cnccc2)nc(-c2ccc(OC(F)(F)F)cc2)c1	C[C@@H](CO)NC(=O)c1nc(-c2cnccc2)nc(-c2ccc(OC(F)(F)F)cc2)c1	AHR antagonist 2	['AHR antagonist 2', '2338747-54-7', 'N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide', 'SCHEMBL21001701', 'CSSGBPKFVJOAIZ-LBPRGKRZSA-N', 'AKOS040732400', 'MS-27306', 'HY-135831', 'CS-0114332', 'G17363', 'AHR antagonist 2', 'AHR antagonist 2', '2338747-54-7']	418.125275	1.93764	both	mcebio	pluskal_mce_1D1_K21_id
RFGRNBWAUZSMBN-LBPRGKRZSA-N	RFGRNBWAUZSMBN	CC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cc(F)ccc2)c1=O	C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cc(F)ccc2)c1=O	2162982-11-6	['2162982-11-6', 'BAY-218', 'AHR antagonist 1', '6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2,3-dihydropyridazine-4-carboxamide', '(S)-6-(4-Chlorophenyl)-2-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide', 'BAY2335218(BAY-218)', '6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-3-oxopyridazine-4-carboxamide', 'C20H17ClFN3O3', 'SCHEMBL19642453', 'BCP31105', 'EX-A3110', 'MFCD31736303', 's8842', 'ZB1593', 'AKOS037649076', 'AC-31591', 'BAY2335218; BAY-218', 'BS-16509', 'HY-111449', 'BAY-218; BAY 218; BAY218', 'CS-0040922', 'N16941', 'EN300-1719395', 'Z3215214472', '2162982-11-6', 'AHR antagonist 1', '2162982-11-6']	401.094247	3.0777500000000018	both	mcebio	pluskal_mce_1D1_K21_id
QXFYDRYRLOHSBD-UHFFFAOYSA-N	QXFYDRYRLOHSBD	Cc1c(O)ccc(-c2c3ccc(O)cc3ncc2)c1	Cc1c(O)ccc(-c2c3ccc(O)cc3ncc2)c1	CU-CPT9b	['CU-CPT9b', '2162962-69-6', '4-(4-hydroxy-3-methylphenyl)quinolin-7-ol', 'CHEMBL5176610', '4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol', 'CU-CPT-9b?', 'TLR8-specific antagonist 1', 'SCHEMBL23496974', 'EX-A2833', 'BDBM50587871', 'AKOS037648876', 'AC-37114', 'BS-15918', 'HY-112051', 'CS-0042513', '2-Methyl-4-(7-hydroxyl-4-quinolinyl)-phenol', '7VF', 'CU-CPT9b', 'CU-CPT9b', '2162962-69-6']	251.094629	1.83345	missing	mcebio	pluskal_mce_1D1_K21_id
YMFNPBSZFWXMAD-UHFFFAOYSA-N	YMFNPBSZFWXMAD	Cc1cc(N)c(NCCCc2ccccc2)cc1	Cc1cc(N)c(NCCCc2ccccc2)cc1	JSH-23	['JSH-23', '749886-87-1', '4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine', 'JSH 23', '4-Methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine', 'JSH23', 'NFKB-activation-inhibitor-II', '4-Methyl-N~1~-(3-phenylpropyl)benzene-1,2-diamine', '4-Methyl-N1-(3-phenylpropyl)-1,2-phenylenediamine', 'SCHEMBL1424836', 'CHEMBL4303329', 'CHEBI:94768', 'DTXSID20587909', 'CHEBI:131326', 'NF-kappaB activation inhibitor II', 'HMS3653C16', 'HMS3886H13', 'BCP09944', 'EX-A2083', 'FD5025', 'MFCD09753595', 's7351', 'AKOS005931310', 'CCG-266875', 'AC-33089', 'BS-18051', 'DA-33455', 'HY-13982', 'M2734', 'SW218183-2', 'NF kappa B Activation Inhibitor II, JSH-23', '4-methyl-n1-(3-phenyl-propyl)-benzene-1,2-diamine', '4-methyl-N(1)-(3-phenylpropyl)benzene-1,2-diamine', 'BRD-K83354763-001-02-9', 'FT-0672095', 'A14142', 'JSH-23', 'JSH-23', '749886-87-1']	240.162649	2.7512800000000013	positive	mcebio	pluskal_mce_1D1_K22_id
QSYLKMKIVWJAAK-UHFFFAOYSA-N	QSYLKMKIVWJAAK	Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1	Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1	SGI-1027	['SGI-1027', '1020149-73-8', 'N-(4-((2-amino-6-methylpyrimidin-4-yl)amino)phenyl)-4-(quinolin-4-ylamino)benzamide', 'SGI 1027', 'DNA Methyltransferase Inhibitor II', 'SGI1027', 'N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide', 'CHEMBL2336409', 'Benzamide, N-[4-[(2-amino-6-methyl-4-pyrimidinyl)amino]phenyl]-4-(4-quinolinylamino)-', 'N-[4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]phenyl]-4-(4-quinolinylamino)benzamide', 'N-{4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl}-4-[(quinolin-4-yl)amino]benzamide', 'GTPL8891', 'SCHEMBL3655385', 'HMS3653O06', 'HMS3748A21', 'BCP09928', 'EX-A2160', 'VQB14973', 'BDBM50430056', 'FD5030', 'MFCD27937047', 'NSC783333', 's7276', 'AKOS024458519', 'CCG-269354', 'NSC-783333', 'SB19043', 'NCGC00381561-65', 'AC-33115', 'AS-74078', 'HY-13962', 'FT-0755513', 'SGI-1027, >=98% (HPLC)', 'SW220204-1', 'EN300-189631', 'A857823', 'J-000537', 'Q27088794', 'Z1880962221', '1020086-21-8', 'DA-48337', 'A14120', 'SGI-1027', 'SGI-1027', '1020149-73-8']	461.196408	2.8334200000000003	both	mcebio	pluskal_mce_1D1_K22_id
SLGRAIAQIAUZAQ-UHFFFAOYSA-N	SLGRAIAQIAUZAQ	Cn1ncnc2-c1nc(=O)n(C)c2=O	Cn1ncnc2-c1nc(=O)n(C)c2=O	Toxoflavin	['Toxoflavin', '84-82-2', 'Xanthothricin', 'Toxoflavine', 'Xanthotricin', 'PKF118-310', '1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione', 'GNF-Pf-67', 'NSC 67078', '1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione', '1,6-Dimethylpyrimido(5,4-e)-as-triazine-5,7(1H,6H)-dione', '5N5YI4IP1P', 'MLS000087831', 'CHEBI:80729', 'NSC67078', 'NSC-67078', '1,6-Dimethyl-5,7-dioxo-1,5,6,7-tetrahydropyrimido(5,4-E)-as-triazine-5,7(1H,6H)-dione', 'Xanthothricin;Toxoflavine;PKF-118-310', 'SMR000024051', 'Pyrimido(5,4-e)-1,2,4-triazine-5,7-(1H,6H)-dione, 1,6-dimethyl-', 'Xanthothricin (VAN)', '1,6-Dimethylpyrimido(5,4-e)-1,2,4-triazine-5,7(1H,6H)-dione', '1,6-Dimethyl-pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione', '1,6-Dimethylpyrimido[5,4-E]-1,2,4-triazine-5,7(1H,6H)-dione', 'Pyrimido(5,4-e)-1,2,4-triazine-5,7(1H,6H)-dione, 1,6-dimethyl-', 'UNII-5N5YI4IP1P', 'BRN 0021014', 'Xanthrothricin', '1-methylreumycin', 'TOXOFLAVIN [MI]', 'Pyrimido(5,4-e)-as-triazine-5,7-(1H,6H)-dione, 1,6-dimethyl-', '4-26-00-04141 (Beilstein Handbook Reference)', 'cid_66541', 'CHEMBL578512', 'NC72', 'SCHEMBL2260791', 'Toxoflavin (PKF118-310)', 'BDBM32102', 'DTXSID00861658', 'SLGRAIAQIAUZAQ-UHFFFAOYSA-N', 'HMS2508P06', 'EX-A1399', 'STK177197', '1,6-dimethyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione', 'AKOS006271943', 'PKF-118-310', 'SID-4251194', '1ST14872', '1,4-e]-as-triazine-5,7(1H,6H)-dione', 'HY-100760', 'CS-0020248', 'EU-0071380', 'NS00125338', 'G12596', 'Pyrimido[5,7(1H,6H)-dione, 1,6-dimethyl-', 'PKF118-310, >=98% (HPLC)', 'Pyrimido[5,7-(1H,6H)-dione, 1,6-dimethyl-', 'US9284299, PKF118-310', 'Q753328', 'SR-01000432314', 'SR-01000432314-1', 'F0910-1435', 'Z1198153419', '1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-quinone', '1,6-dimethyl-1H-pyrimido[5,6-e][1,2,4]triazine-5,7-dione', 'Pyrimido[5,2,4-triazine-5,7(1H,6H)-dione, 1,6-dimethyl-', 'Pyrimido(5,4-e)-as-triazine-5,7(1H,6H)-dione, 1,6-dimethyl-', '1,5,6,7-TETRAHYDRO-1,6-DIMETHYLPYRIMIDINO(5,4-E)TRIAZINE-5,7-DIONE', '1,7-dioxo-1,5,6,7-tetrahydropyrimido[5,4-e]-as-triazine-5,7(1H,6H)-dione', 'PKF-118-310Xanthothricin', 'FT-0696683', 'Xanthothricin; Toxoflavine; PKF-118-310', 'Toxoflavin', 'Toxoflavin', '84-82-2']	193.059974	-0.2064399999999999	missing	mcebio	pluskal_mce_1D1_K22_id
JJEDWBQZCRESJL-DEDYPNTBSA-N	JJEDWBQZCRESJL	Cc1ccc(C=NNC(=O)c2ccccc2Oc2ccccc2)o1	Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1	PNU-74654	"['PNU-74654', '113906-27-7', 'PNU74654', 'Benzoic acid, 2-phenoxy-, 2-[(5-methyl-2-furanyl)methylene]hydrazide', 'PNU 74654', 'CHEMBL254381', 'N-[(E)-(5-Methylfuran-2-yl)methylideneamino]-2-phenoxybenzamide', ""(E)-N'-((5-methylfuran-2-yl)methylene)-2-phenoxybenzohydrazide"", '2-Phenoxybenzoic acid-[(5-methyl-2-furanyl)methylene]hydrazide', 'SCHEMBL3514174', 'CHEBI:228251', 'HMS3413P04', 'HMS3677P04', 'EX-A2520', 'BDBM50436058', 'MFCD12912438', 'NSC755984', 'AKOS024457670', 'CCG-208115', 'CS-6211', 'NSC-755984', 'AC-33054', 'BS-14339', 'HY-101130', 'S8429', 'PNU-74654, >=98% (HPLC), solid', 'J-003040', 'BRD-K30707190-001-01-7', ""N'-((5-methylfuran-2-yl)methylene)-2-phenoxybenzohydrazide"", 'PNU-74654', 'PNU-74654', '113906-27-7']"	320.116092	3.055270000000002	positive	mcebio	pluskal_mce_1D1_K22_id
WIYUZYBFCWCCQJ-IFKAHUTRSA-N	WIYUZYBFCWCCQJ	Oc1c2OC3c4c(CC5(O)C6Cc(c2C35CCN6CC2CC2)cc1)c1ccccc1[nH]4	Oc1c2O[C@H]3c4c(C[C@@]5(O)[C@H]6Cc(c2[C@@]35CCN6CC2CC2)cc1)c1ccccc1[nH]4	Naltrindole	"['Naltrindole', '111555-53-4', ""17-Cyclopropylmethyl-6,7-dehydro-4,5-epoxy-3,14-dihydroxy-6,7,2',3'-indolomorphinan"", 'CHEBI:81528', 'G167Z38QA4', '[3H]-naltrindole', 'NTI', '[3H]naltrindole', 'CHEMBL1237164', '(1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol', '(4bs,8r,8as,14br)-7-(Cyclopropylmethyl)-5,6,7,8,14,14b-Hexahydro-4,8-Methano[1]benzofuro[2,3-A]pyrido[4,3-B]carbazole-1,8a(9h)-Diol', '4,8-Methanobenzofuro(2,3-a)pyrido(4,3-b)carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, (4bS,8R,8aS,14bR)-', '4,8-Methanobenzofuro(2,3-a)pyrido(4,3-b)carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, (8R-(4bS*,8alpha,8abeta,14bbeta))-', 'UNII-G167Z38QA4', '4,8-methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, (4bS,8R,8aS,14bR)-', '4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, [8R-(4bS*,8alpha,8abeta,14bbeta)]-', 'EJ4', 'NIH 10589', 'CHEMBL567175', 'GTPL1641', 'GTPL3829', 'SCHEMBL12013202', 'DTXSID60912216', 'WIYUZYBFCWCCQJ-IFKAHUTRSA-N', 'HMS2089E12', 'BDBM50370067', 'C18128', 'Q3743642', '4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, (4bS,8R,8aS,14bR)- (9CI)', '111469-81-9', 'Naltrindole (hydrochloride)', 'Naltrindole hydrochloride', 'Naltridole hydrochloride', 'Naltrindole HCl', 'MLS002153164', 'Naltrindole hydrochloride, solid', 'BCP16984', 'AKOS024418742', 'CS-6914', 'SMR001230658', 'HY-101177', '4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-,?(4bS,8R,8aS,14bR)-,?hydrochloride (1:1)', '4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol,7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-,hydrochloride(1:1),(4bs,8r,8as,14br)-', 'Naltrindole', 'Naltrindole (hydrochloride)', '111469-81-9']"	414.194343	2.00052	positive	mcebio	pluskal_mce_1D1_K22_id
LNOPAJNGRAPFKZ-UHFFFAOYSA-N	LNOPAJNGRAPFKZ	O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1	O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1	1629138-41-5	"['1629138-41-5', 'SRI-011381', '1-Benzyl-3-cyclohexyl-1-(piperidin-4-ylmethyl)urea', ""N'-Cyclohexyl-N-(phenylmethyl)-N-(4-piperidinylmethyl)-urea"", '1-benzyl-3-cyclohexyl-1-[(piperidin-4-yl)methyl]urea', 'SCHEMBL16099597', 'BCP30372', 'EX-A3008', 'MFCD01475985', 's6654', 'SRI011381', 'AKOS030627096', 'AC-31404', 'BS-15576', 'HY-100347', 'CS-0018568', 'SRI 011381; SRI011381', 'D83999', 'SRI 011381', '2070014-88-7', 'SRI-011381 (hydrochloride)', 'SRI-011381 hydrochloride', 'SRI011381 HCl', '1-benzyl-3-cyclohexyl-1-(piperidin-4-ylmethyl)urea;hydrochloride', 'SRI011381HCl', 'BCP30374', 'AT32946', 'CS-5826', 'EX-A3008-1', 'HY-100347A', 'MS-25848', 'SRI011381 hydrochloride;SRI011381 HCl', '1-Benzyl-3-cyclohexyl-1-(piperidin-4-ylmethyl)urea hydrochloride', '1629138-41-5', 'SRI-011381 (hydrochloride)', '2070014-88-7']"	329.246713	3.4757900000000017	positive	mcebio	pluskal_mce_1D1_K22_id
LBSMEKVVMYSTIH-UHFFFAOYSA-N	LBSMEKVVMYSTIH	CC(=O)Nc1nc(-c2cc(NS(=O)(=O)c3c4cccc(N(C)C)c4ccc3)ccc2)cs1	CC(=O)Nc1nc(-c2cc(NS(=O)(=O)c3c4cccc(N(C)C)c4ccc3)ccc2)cs1	HA15	['HA15', '1609402-14-3', 'HA-15', 'Acetamide, N-[4-[3-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]phenyl]-2-thiazolyl]-', 'N-(4-(3-((5-(dimethylamino)naphthalene)-1-sulfonamido)phenyl)thiazol-2-yl)acetamide', 'N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide', 'HA-15 free base', 'HA15 pound>>HA 15', 'SCHEMBL15688799', 'CHEBI:132781', 'BCP28914', 'EX-A1906', 'HA-15?', 'NSC782989', 's8299', 'AKOS032945048', 'CCG-269419', 'CS-5825', 'NSC-782989', 'HA15, >=98% (HPLC)', 'AC-36240', 'BS-15499', 'HY-100437', 'C73049', 'Q27225657', 'N-(4-{3-[5-(dimethylamino)naphthalene-1-sulfonamido]phenyl}thiazol-2-yl)acetamide', 'N-{4-[3-({[5-(dimethylamino)-1-naphthyl]sulfonyl}amino)phenyl]-1,3-thiazol-2-yl}acetamide', 'J3.606.144H', 'HA15', 'HA15', '1609402-14-3']	466.113333	2.73022	both	mcebio	pluskal_mce_1D1_K22_id
BGFHMYJZJZLMHW-UHFFFAOYSA-N	BGFHMYJZJZLMHW	CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21	CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21	StemRegenin 1	['StemRegenin 1', '1227633-49-9', 'SetmEegenin 1', '4-(2-(2-(benzo[b]thiophen-3-yl)-9-isopropyl-9H-purin-6-ylamino)ethyl)phenol', 'StemRegenin1', 'Etmregenin 1', 'StemRegenin 1(SR-1)', 'RNE1V1F9O1', 'LFU-835', 'LHD-221', '4-(2-((2-(benzo[b]thiophen-3-yl)-9-isopropyl-9H-purin-6-yl)amino)ethyl)phenol', 'MFCD16987861', 'SR1', '4-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol', 'StemRegenin 1 (SR1)', 'Phenol, 4-[2-[[2-benzo[b]thien-3-yl-9-(1-methylethyl)-9H-purin-6-yl]amino]ethyl]-', '4-(2-((2-(Benzo(b)thiophen-3-yl)-9-isopropyl-9H-purin-6-yl)amino)ethyl)phenol', '4-[2-[[2-benzo[b]thien-3-yl-9-(1-methylethyl)-9H-purin-6-yl]amino]ethyl]-phenol', 'stemRegenin-1', 'BGFHMYJZJZLMHW-UHFFFAOYSA-N', 'SR1; Stemregenin 1', 'UNII-RNE1V1F9O1', 'MLS006011183', 'SCHEMBL2314094', 'CHEMBL4303221', 'DTXSID70673068', 'EX-A226', 'HMS3651H19', 'BCP07738', 's2858', '4-[2-[[2-(3-Benzothienyl)-9-isopropyl-9H-purin-6-yl]amino]ethyl]phenol', 'AKOS026750225', 'CCG-268998', 'CS-1643', 'NCGC00263553-02', 'NCGC00263553-04', 'NCGC00263553-13', 'AC-35956', 'AS-16725', 'HY-15001', 'SMR004702952', 'SY251193', 'SW218198-2', 'A890969', 'SR-01000650021', 'J-690075', 'SR-01000650021-1', '4-[2-[[2-(benzothiophen-3-yl)-9-isopropyl-purin-6-yl]amino]ethyl]phenol', '4-(2-(2-(benzo[b]thiophen-3-yl)-9-isopropyl-9H-purin-6-ylamino)ethyl)phenol, AldrichCPR', '4-(2-{[2-(1-Benzothiophen-3-yl)-9-(propan-2-yl)-9H-purin-6-yl]amino}ethyl)phenol', '4-(2-{[2-(1-BENZOTHIOPHEN-3-YL)-9-ISOPROPYLPURIN-6-YL]AMINO}ETHYL)PHENOL', '(1R,2S)-2-Cyclohexyl-1-[4-(cyclopropylsulfonyl)phenyl]-N-(5-{[2-(1-pyrrolidinyl)ethyl]sulfanyl}-1,3-thiazol-2-yl)cyclopropanecarboxa mide', 'FT-0700430', 'StemRegenin 1', 'StemRegenin 1', '1227633-49-9']	429.162331	3.5145100000000022	both	mcebio	pluskal_mce_1D1_K22_id
QFLNTQDOVCLQKW-UHFFFAOYSA-N	QFLNTQDOVCLQKW	CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F	CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F	TECARFARIN	['TECARFARIN', '867257-26-9', 'ATI-5923', '1,1,1,3,3,3-HEXAFLUORO-2-METHYLPROPAN-2-YL 4-[(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)METHYL]BENZOATE', '1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl 4-((4-hydroxy-2-oxo-2H-chromen-3-yl)methyl)benzoate', 'WN1479YT50', 'Benzoic acid, 4-((4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)methyl)-, 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl ester', 'Tecarfarin [USAN]', 'Tecarfarin [USAN:INN]', 'UNII-WN1479YT50', 'TECARFARIN [INN]', 'Tecarfarin (USAN/INN)', 'TECARFARIN [WHO-DD]', 'SCHEMBL1647984', 'CHEMBL2105664', 'ATI5923', 'DTXSID90235788', 'QFLNTQDOVCLQKW-UHFFFAOYSA-N', 'ATI 5923', 'BCP31892', 'AKOS030535872', 'DB12823', 'SB18978', '(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate', 'HY-14854', 'MS-28430', 'CS-0003597', 'NS00071039', 'D09676', 'ATI-5923; ATI 5923; ATI5923', 'Q27292724', '1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl4-((4-hydroxy-2-oxo-2h-chromen-3-yl)methyl)benzoate', '2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl 4-((4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)methyl)benzoate', '2,2,2-TRIFLUORO-1-METHYL-1-(TRIFLUOROMETHYL)ETHYL 4-((4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)METHYL)BENZOATE', 'Benzoic acid, 4-[(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)methyl]-, 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl?ester', 'TECARFARIN', 'Tecarfarin', '867257-26-9']	460.074543	4.974430000000003	both	mcebio	pluskal_mce_1D1_K22_id
JUZYLCPPVHEVSV-LJQANCHMSA-N	JUZYLCPPVHEVSV	COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C	COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C	Elvitegravir	['Elvitegravir', '697761-98-1', 'GS-9137', 'JTK-303', 'Vitekta', 'GS 9137', 'UNII-4GDQ854U53', 'CHEBI:72289', 'Elvitegravir (GS-9137)', 'elvitegravirum', 'EVG', '(S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '6-(3-Chloro-2-fluorobenzyl)-1-[1(S)-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '4GDQ854U53', 'CHEMBL204656', '6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid', 'VITEKTA COMPONENT ELVITEGRAVIR', 'STRIBILD COMPONENT ELVITEGRAVIR', '6-(3-chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'ELVITEGRAVIR COMPONENT OF GENVOYA', 'ELVITEGRAVIR COMPONENT OF VITEKTA', 'Elvitegravir (GS-9137, JTK-303)', 'ELVITEGRAVIR COMPONENT OF STRIBILD', 'D06677', 'ELVITEGRAVIR (MART.)', 'ELVITEGRAVIR [MART.]', '3-Quinolinecarboxylic acid, 6-((3-chloro-2-fluorophenyl)methyl)-1,4-dihydro-1-((1S)-1-(hydroxymethyl)-2-methylpropyl)-7-methoxy-4-oxo-', '6-(3-Chloro-2-fluorobenzyl)-1-((2S)-1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'JTK 303', '6-(3-CHLORO-2-FLUOROBENZYL)-1-((1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL)-7-METHOXY-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID', '6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-2-methyl-propyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid', 'JTK303', 'Elvitegravir [USAN]', 'GS9137', 'Elvitegravir [USAN:INN]', '6-((3-Chloro-2-fluorophenyl)methyl)-1-((2S)-1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'ELV', 'Vitekta (TN)', 'ELVITEGRAVIR [MI]', 'Elvitegravir (JAN/USAN)', 'ELVITEGRAVIR [INN]', 'ELVITEGRAVIR [JAN]', 'Elvitegravir (JTK-303)', 'ELVITEGRAVIR [VANDF]', 'MLS006011136', 'ELVITEGRAVIR [WHO-DD]', 'SCHEMBL726252', 'GTPL11574', 'J05AX11', 'JUZYLCPPVHEVSV-LJQANCHMSA-N', 'BCPP000242', 'DTXSID101021650', 'ELVITEGRAVIR [ORANGE BOOK]', 'EX-A1542', 'BDBM50183273', 'MFCD11846134', 's2001', 'Elvitegravir; GS9137; JTK 303', 'AKOS025396642', 'BCP9000642', 'CCG-269208', 'compound 2 [PMID: 18281931]', 'CS-0439', 'DB09101', 'NCGC00346565-01', 'NCGC00346565-04', 'NCGC00346565-08', 'AC-29947', 'AS-16986', 'HY-14740', 'SMR004702914', 'NS00040665', 'SW219721-1', 'AB01274749-01', 'AB01274749_02', 'EN300-19771136', 'J-518006', 'Q2740966', 'BRD-K54472332-001-01-8', '3-Quinolinecarboxylic acid, 6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-isopropyl-2-hydroxyethyl]-7-methoxy-4-oxo-', '6-(3-chloro-2-fluorobenzyl)-1-[(S)-1-hydroxymethyl-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Elvitegravir 100 microg/mL in Acetonitrile', 'EC-000.2332', 'GS-9137; JTK-303; D06677', 'Elvitegravir', 'Elvitegravir', '697761-98-1']	447.124879	4.125930000000002	both	mcebio	pluskal_mce_1D1_K22_id
LIBVHXXKHSODII-UHFFFAOYSA-N	LIBVHXXKHSODII	O=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(Cl)c(Cl)cc3)C3CCCCC3)ccc(O)c2N1	O=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(Cl)c(Cl)cc3)C3CCCCC3)ccc(O)c2N1	AZ505	['AZ505', '1035227-43-0', 'AZ-505', 'AZ 505', 'N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide', 'CHEMBL2169920', 'N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2-((2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethyl)amino)ethyl)propanamide', 'N-cyclohexyl-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)propanamide', 'N-Cyclohexyl-N~3~-[2-(3,4-Dichlorophenyl)ethyl]-N-(2-{[2-(5-Hydroxy-3-Oxo-3,4-Dihydro-2h-1,4-Benzoxazin-8-Yl)ethyl]amino}ethyl)-Beta-Alaninamide', 'AZ505 free base', 'GTPL7021', 'SCHEMBL3598040', 'CHEBI:228259', 'BCP20970', 'EX-A2380', 'AZ505;AZ 505', 'BDBM50396022', 'NSC780404', 'CS-1735', 'NSC-780404', 'NCGC00378958-02', 'AC-35774', 'HY-15226', 'MS-30384', 'C14051', 'Q27074673', 'N-CYCLOHEXYL-3-{[2-(3,4-DICHLOROPHENYL)ETHYL]AMINO}-N-(2-{[2-(5-HYDROXY-3-OXO-2,4-DIHYDRO-1,4-BENZOXAZIN-8-YL)ETHYL]AMINO}ETHYL)PROPANAMIDE', 'N-cyclohexyl-N(3)-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide', 'NH5', 'J3.616.679G', 'AZ505', 'AZ505', '1035227-43-0']	576.227011	3.130850000000001	both	mcebio	pluskal_mce_1D1_K23_id
VXBAJLGYBMTJCY-NSCUHMNNSA-N	VXBAJLGYBMTJCY	CN1CC=CCCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1	CN1C/C=C/CCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1	Zotiraciclib	['Zotiraciclib', 'SB1317', 'TG-02', '937270-47-8', 'SB-1317', 'TG02', '(E/Z)-Zotiraciclib', 'SB-1317 free base', '1204918-72-8', 'Zotiraciclib [USAN]', 'Ex 45', 'EX45', 'CHEMBL1944698', '40D08182TT', 'TG02 (SB1317)', 'Zotiraciclib (USAN)', 'TG02 (Double bond E)', '(E)-6-methyl-12-oxa-3,6-diaza-2(4,2)-pyrimidina-1,4(1,3)-dibenzenacyclododecaphan-8-ene', '20-Oxa-5,7,14,27-tetraazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene, 14-methyl-', 'SB1317(TG-02)', 'SB1317 (Double bond E);Zotiraciclib', 'ZOTIRACICLIB [INN]', 'SCHEMBL823947', 'TG02 [WHO-DD]', 'ZOTIRACICLIB [WHO-DD]', 'GTPL9095', 'SCHEMBL2298965', 'SCHEMBL17595943', 'UNII-40D08182TT', 'EX-A239', 'DTXSID601337151', 'BCP07033', 'BDBM50363196', 'MFCD22124499', 'NSC762673', 'WHO 11186', 'AKOS030527020', 'AKOS032950000', 'CS-0884', 'NSC-762673', 'SB 1317', 'compound 26h [PMID: 22148278]', 'NCGC00378999-05', '14-Methyl-20-oxa-5,7,14,27-tetraazatetracyclo [19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene', 'AC-33131', 'AC-35951', 'BS-14812', 'BS167349', 'HY-15163', 'HY-15166', 'TS-08160', 'CS-0003793', 'D11599', 'Q27088971', '(6E)-9-METHYL-3-OXA-9,12-DIAZA-1(4,2)-PYRIMIDINA-2,11(1,3)-DIBENZENACYCLODODECAPHAN-6-ENE', '14-Methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene', '20-OXA-5,7,14,27-TETRAAZATETRACYCLO(19.3.1.12,6.18,12)HEPTACOSA-1(25),2,4,6(27),8,10,12(26),16,21,23-DECAENE, 14-METHYL-, (16E)-', '14-methyl-20-oxa-5,7,14,27-tetraazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene', 'TG02; SB1317', 'Zotiraciclib', 'Zotiraciclib', '1204918-72-8']	372.195011	2.999340000000001	positive	mcebio	pluskal_mce_1D1_K23_id
VHJLVAABSRFDPM-QWWZWVQMSA-N	VHJLVAABSRFDPM	OC(CS)C(O)CS	O[C@H](CS)[C@H](O)CS	DL-1,4-Dithiothreitol	"['DL-1,4-Dithiothreitol', 'Dithiothreitol', 'dl-Dithiothreitol', '3483-12-3', '27565-41-9', '(2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL', '1,4-Dithiothreitol', 'D-1,4-Dithiothreitol', 'D-Dithiothreitol', 'D-Dtt', '1,4-Dithio-dl-threitol', 'threo-1,4-Dimercapto-2,3-butanediol', '(2S,3S)-1,4-disulfanylbutane-2,3-diol', '(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol', 'DTT', ""Cleland's reagent"", 'MFCD00004877', 'D-threo-1,4-Dimercapto-2,3-butanediol', '35454-97-8', 'CHEBI:42170', 'cis-2,3-Dihydroxy-1,4-butanedithiol', 'Sputolysin', 'rac-Dithiothreitol', 'DTV', '1,4-Dithiothreithol', 'dithio threitol', 'rac Dithiothreitol', 'WR 34678', ""Reagents, Cleland's"", '2,3-Butanediol, 1,4-dimercapto-, (R*,R*)-', '(+/-)-Dithiothreitol', 'DL-Dithiothreitol, 99%', 'DL-Dithiothreitol, powder', 'DTT (threitol derivative)', 'DTT, 1,4-Dithiothreitol', 'D,L-Dithiothreitol (DTT)', 'SCHEMBL10601', 'Threitol, 1,4-dithio-, L-', 'CHEMBL1232392', 'DL-Dithiothreitol, >=99.0%', 'DTXSID5041017', 'Dithiothreitol, biochemical grade', 'VHJLVAABSRFDPM-QWWZWVQMSA-N', '1,4-Dimercapto-butane-2,3-diol', 'EINECS 240-263-0', 'ETHYL4-NITRO-L-PHENYLALANINE', 'AKOS005259570', 'AKOS015855399', 'CCG-207964', 'DB02184', 'DL-Dithiothreitol, >=99.0% (RT)', 'Threitol, 1,4-dithio- (7CI,8CI)', 'BRN 2036371', 'threo-2,3-Dihydroxy-1,4-butanedithiol', 'DL-1,4-Dimercapto-2,3-dihydroxybutane', ""DTT, Dithiothreitol (Cleland's Reagenz)"", '(+/-)-1,4-Dimercapto-2,3-butanediol', 'AC-37037', 'AS-57473', 'BP-22785', 'NS00069392', 'D97824', 'DL-Dithiothreitol, BioUltra, >=99.0% (RT)', 'DL-Dithiothreitol, for electrophoresis, >=99%', 'EN300-258674', 'M02712', 'M02716', '(R-(R*,R*))-1,4-Dimercaptobutane-2,3-diol', 'DL-Dithiothreitol, SAJ special grade, >=98.0%', 'DL-Dithiothreitol, Vetec(TM) reagent grade, 98%', 'Q414783', '2,3-BUTANEDIOL, 1,4-DIMERCAPTO-, L-threo-', 'DL-Dithiothreitol, BioXtra, >=99.0% (titration)', '2,3-Butanediol, 1,4-dimercapto-, (R-(R*,R*))-', '2,3-Butanediol, 1,4-dimercapto-, (2R,3R)-rel- (9CI)', 'DL-Dithiothreitol, >=98% (HPLC), >=99.0% (titration)', 'DL-Dithiothreitol; Cleland inverted exclamation mark s reagent', 'DL-Dithiothreitol, BioUltra, for molecular biology, >=99.5% (RT)', 'DL-Dithiothreitol, for molecular biology, >=98% (HPLC), >=99% (titration)', '(+/-) Dithiothreitol molecular biology grade >99%', 'DL-1,4-Dithiothreitol', 'DTT', '3483-12-3']"	154.012222	-0.4322	missing	mcebio	pluskal_mce_1D1_K23_id
XSHQBIXMLULFEV-UHFFFAOYSA-N	XSHQBIXMLULFEV	CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21	CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21	221243-82-9	"['221243-82-9', '1-NAPHTHYL PP1', '1-NA-PP1', '1-(tert-Butyl)-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', ""4-Amino-1-tert-butyl-3-(1'-naphthyl)pyrazolo[3,4-d]pyrimidine"", '1-tert-butyl-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-4-amine', '1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'C19H19N5', '1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'CHEMBL264406', '1-NA-PP 1', 'CHEBI:52310', '1-tert-butyl-3-naphthalen-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '4gkh', '0J9', '1-naphthyl-PP1', 'K00047', 'SCHEMBL173288', '1-Naphthyl PP1(1-NA-PP1)', 'DTXSID00274446', 'EX-A867', 'XSHQBIXMLULFEV-UHFFFAOYSA-N', 'HMS3266C18', 'HMS3413H14', 'HMS3677H14', 'PP1-AG1872', 'AMY14229', 'BCP09108', '1-tert-butyl-3-naphthalen-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine', 'BDBM50229961', 'HB0066', 'MFCD03425471', 's2642', 'AKOS024457409', 'CS-1804', 'MB02817', 'NCGC00262627-06', 'AS-56537', 'HY-13941', 'PD012665', 'FT-0661645', 'F17431', 'A878695', 'W-201916', 'BRD-K29542628-001-01-3', 'Q27123369', 'Z2216885141', '1-t-butyl-3-naphthalen-1-yl-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine', ""4-Amino-1-tert-butyl-3-(1''-naphthyl)pyrazolo[3,4-d]pyrimidine"", '4-Amino-1-tert-butyl-3-(1?-naphthyl)pyrazolo[3,4-d]pyrimidine', '1-(tert-butyl)-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine (4)', '1H-pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(1-naphthalenyl)- (9CI)', '4-Amino-1-tert-butyl-3-(1 inverted exclamation mark -naphthyl)pyrazolo[3,4-d]pyrimidine', '9-naphthalen-1-yl-7-tert-butyl-3,5,7,8-tetrazabicyclo[4.3.0]nona-1,3,5,8-tetraen-2-amine', 'NA-PP1', 'A13232', '221243-82-9', '1-Naphthyl PP1', '221243-82-9']"	317.164046	2.36623	positive	mcebio	pluskal_mce_1D1_K23_id
LTZVLHHIAUKGBP-UHFFFAOYSA-N	LTZVLHHIAUKGBP	O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12	O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12	501364-82-5	['501364-82-5', 'INO-1001 free base', 'N-(3-Morpholinopropyl)-5-oxo-6,11-dihydro-5H-indeno[1,2-c]isoquinoline-9-sulfonamide', '501364-82-5 (free base)', '343SLZ0F89', '5H-Indeno(1,2-C)isoquinoline-9-sulfonamide, 6,11-dihydro-N-(3-(4-morpholinyl)propyl)-5-oxo-', '5H-Indeno[1,2-c]isoquinoline-9-sulfonamide, 6,11-dihydro-N-[3-(4-morpholinyl)propyl]-5-oxo-', 'UNII-343SLZ0F89', 'CHEMBL190434', 'SCHEMBL2769748', 'BDBM27525', 'indeno[1,2-c]isoquinolinone, 11a', '5H-Indeno[1,2-c]isoquinoline-9-sulfonamide,6,11-dihydro-N-[3-(4-morpholinyl)propyl]-5-oxo-', '6,11-dihydro-N-[3-(4-morpholinyl)propyl]-5-oxo-5H-Indeno[1,2-c]isoquinoline-9-sulfonamide', 'HY-15045', 'MS-27892', 'DB-350226', 'CS-0003718', 'NS00071813', 'G14033', 'N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide', 'N-[3-(MORPHOLIN-4-YL)PROPYL]-5-OXO-6H,11H-INDENO[1,2-C]ISOQUINOLINE-9-SULFONAMIDE', 'N-[3-(morpholin-4-yl)propyl]-8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-14-sulfonamide', 'IN01001', '9-[(3-Morpholinopropyl)sulfamoyl]-11H-indeno[1,2-c]isoquinoline-5(6H)-one', 'INO-1001', '501364-82-5', 'INO-1001', '501364-82-5']	439.156577	1.97392	both	mcebio	pluskal_mce_1D1_K23_id
BERLXWPRSBJFHO-UHFFFAOYSA-N	BERLXWPRSBJFHO	Fc1c(-c2nc3nccnc3c(Nc3ccncc3)n2)cc(Cl)cc1	Fc1c(-c2nc3nccnc3c(Nc3ccncc3)n2)cc(Cl)cc1	SD-208	['SD-208', '627536-09-8', '2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine', 'SD208', 'SD 208', 'ALK5 Inhibitor V', '2-(5-chloro-2-fluorophenyl)-N-pyridin-4-ylpteridin-4-amine', 'CHEMBL238125', 'MFCD11519969', '2-(5-Chloro-2-fluorophenyl)pteridin-4-yl]pyridin-4-yl-amine', '2-(5-chloro-2-fluorophenyl)-N-4-pyridinyl-4-pteridinamine', '[2-(5-Chloro-2-fluoro-phenyl)-pteridin-4-yl]-pyridin-4-yl-amine', 'SCI-208', '2-(5-Chloro-2-fluorophenyl)pteridin-4-yl)pyridin-4-yl amine', 'MLS006010305', 'SCHEMBL411646', 'GTPL8246', 'DTXSID60438042', 'EX-A556', 'SCI 208', 'BERLXWPRSBJFHO-UHFFFAOYSA-N', '2-(5-Chloro-2-fluorophenyl)-4-[(4-pyridyl)amino]pteridine', '4-Pteridinamine, 2-(5-chloro-2-fluorophenyl)-N-4-pyridinyl-', 'HMS3413H18', 'HMS3677H18', 'HMS3747G03', 'TGF- beta RI Kinase Inhibitor V', 'BCP02214', 'BDBM50204834', 's7624', 'AKOS024457517', 'CCG-268059', 'CS-0895', 'SB19491', 'NCGC00165898-01', 'NCGC00165898-02', 'NCGC00165898-12', 'AC-31399', 'AS-55881', 'HY-13227', 'SD-208, >=98% (HPLC), powder', 'SMR004701371', 'F17383', 'A833974', 'Q27088765', '2-(5-chloro-2-fluorophenyl)-4-(4-pyridylamino)pteridine', '2-(5-chloro-2-fluoro-phenyl)-N-(4-pyridyl)pteridin-4-amine', '1608481-61-3', 'FT-0700345', 'EC-000.2447', 'A14066', 'SD-208', 'SD-208', '627536-09-8']	352.06395	2.44824	both	mcebio	pluskal_mce_1D1_K23_id
GDQXJQSQYMMKRA-UHFFFAOYSA-N	GDQXJQSQYMMKRA	CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21	CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21	221244-14-0	"['221244-14-0', '1-NM-PP1', '1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Mutant Kinases Inhibitor II', '1NM-PP1', '1-(tert-butyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'NM-PP1', ""4-Amino-1-tert-butyl-3-(1'-naphthylmethyl)pyrazolo[3,4-d]pyrimidine"", '1 NM-PP1', 'CHEMBL573578', 'CHEBI:52309', '1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine', 'MMV676599', '1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '956025-48-2', 'SR-01000781016', 'AC1NP9I6', '4gki', '4lgh', '0JN', 'C20H21N5', 'PP 1 ANALOG II', 'MLS001065852', '75BNB373NL', 'GTPL6028', 'SCHEMBL1964002', '1-NM-PP 1', 'DTXSID30408954', 'EX-A868', 'GDQXJQSQYMMKRA-UHFFFAOYSA-N', 'HMS2209D11', 'HMS3229K05', 'HMS3329N11', 'HMS3648M20', 'AMY14211', 'BCP09491', 'BDBM50298225', 'MFCD17010191', 's6383', 'AKOS025149625', 'CCG-206782', 'CS-1805', 'MB69432', 'NCGC00168082-01', 'NCGC00168082-07', 'AS-57684', 'DA-29128', 'HY-13942', 'SMR000486341', 'DB-249968', 'F17432', 'A846878', 'SR-01000781016-2', 'SR-01000781016-3', 'W-201917', 'Q27088429', '1-tert-butyl-3-(1-naphthylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine', ""4-amino-1-t-butyl-3-(1'-naphthylmethyl)pyrazolo[3,4-d]pyrimidine"", '1-tert-Butyl-3-(naphthalen-1-ylmethyl)pyrazolo[4,5-e]pyrimidin-4-amine', '1-TERT-BUTYL-3-[(NAPHTHALEN-1-YL)METHYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)-', 'FT-0661644', '1-Naphthylmethyl-PP1', 'A13573', 'PP1 Analog II', '221244-14-0', '1-NM-PP1', '221244-14-0']"	331.179696	2.56063	positive	mcebio	pluskal_mce_1D1_K23_id
WOFDIDGQAOQHGY-UHFFFAOYSA-N	WOFDIDGQAOQHGY	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(O)ccc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(O)ccc2)[nH]4)[nH]3)CC1	meta-Hoechst	"['meta-Hoechst', 'HOE-S 785026', '132869-83-1', '3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol', ""3-(5-(4-Methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)phenol"", 'CS-1305', 'CHEMBL82584', 'SCHEMBL12101904', 'EX-A7893A', 'DTXSID80927847', 'HOE-S785026', ""3-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol"", 'AKOS040744078', 'AT31317', 'HY-15561', 'MS-27466', 'PD052342', 'A910964', ""Phenol, 3-(5-(4-methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)-"", ""3-(6-(4-METHYLPIPERAZIN-1-YL)-1H,1'H-[2,5'-BIBENZO[D]IMIDAZOL]-2'-YL)PHENOL"", ""3-[6-(4-Methylpiperazin-1-yl)-1H,3'H-[2,5'-bibenzimidazol]-2'-yl]phenol"", '3-{5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol', ""3-[5-(4-Methyl-1-piperazinyl)-2,5'-bi[1H-benzimidazol]-2'-yl]phenol"", 'HOE-S 785026 (trihydrochloride)', 'HOE-S 785026 trihydrochloride', 'meta-Hoechst trihydrochloride', 'HY-15561B', 'CS-7567', 'MS-29866', 'HOE-S 785026 trihydrochloride (132869-83-1 free base)', '3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;trihydrochloride', 'meta-Hoechst', 'HOE-S 785026 (trihydrochloride)', None]"	424.201159	1.7706999999999995	both	mcebio	pluskal_mce_1D1_K23_id
FOIVPCKZDPCJJY-JQIJEIRASA-N	FOIVPCKZDPCJJY	CC(=Cc1ccc(C(=O)O)cc1)c1cc2c(cc1)C(C)(C)CCC2(C)C	C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1)C(C)(C)CCC2(C)C	TTNPB	['TTNPB', 'Arotinoid acid', '71441-28-6', 'Arotinoic acid', 'Ro 13-7410', 'CCRIS 3297', 'AGN-191183', '(E)-4-(2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl)benzoic acid', 'DTXSID6040743', '4-[(E)-2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl]benzoic acid', 'TTNPB (GMP)', '(E)-4-(2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propen-1-yl)benzoic acid', '4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid', 'CHEMBL275311', 'CHEBI:75261', '673M8C29UR', 'MFCD00673917', '4-(2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthenyl)-1E-propen-1-yl)benzoic acid', 'Ro-137410', '4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID', 'TTNPB (Arotinoid Acid)', '4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid', 'AGN 191183', 'Tocris-0761', 'SR-01000076154', 'Lopac-T-3757', 'BRN 2008247', 'UNII-673M8C29UR', '1xap', '4-[2-(5,6,7,8-TETRAHYDRO-5,5,8,8-TETRAMETHYL-2-NAPHTHENYL)-1E-PROPEN-1-YL]BENZOIC ACID', '4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid', 'Ttnpb(arotinoid acid)', 'Spectrum5_001943', 'p-((E)-2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)propenyl)benzoic acid', 'Lopac0_001176', 'BSPBio_001532', 'MLS002153338', 'SCHEMBL177444', 'BML2-E10', 'GTPL2646', 'DTXCID4020743', '4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid', 'FOIVPCKZDPCJJY-JQIJEIRASA-N', 'HMS1361M14', 'HMS1791M14', 'HMS1989M14', 'HMS2232G03', 'HMS3263L13', 'HMS3402M14', 'HMS3411H15', 'HMS3675H15', 'EX-A2171', 'WCA44128', 'Tox21_304044', 'Tox21_501176', 'AGN191183', 'BDBM50032219', 'HY-15682G', 's4627', 'AKOS024458636', 'CCG-205250', 'CS-3253', 'DB02877', 'LP01176', 'SDCCGSBI-0051143.P002', 'IDI1_034002', 'NCGC00016015-01', 'NCGC00016015-02', 'NCGC00016015-03', 'NCGC00016015-04', 'NCGC00016015-05', 'NCGC00016015-06', 'NCGC00016015-07', 'NCGC00016015-08', 'NCGC00016015-09', 'NCGC00016015-10', 'NCGC00016015-18', 'NCGC00024775-01', 'NCGC00024775-02', 'NCGC00024775-03', 'NCGC00024775-04', 'NCGC00024775-05', 'NCGC00024775-06', 'NCGC00024775-07', 'NCGC00024775-08', 'NCGC00261861-01', 'NCGC00357251-01', 'AC-32901', 'Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-', 'HY-15682', 'SMR001230750', 'CAS-71441-28-6', 'CS-0626086', 'EU-0101176', 'NS00069891', 'SW219917-1', 'T3842', 'Ro 13-7410,AGN-191183', 'C76272', 'T 3757', 'A923475', 'SR-01000076154-1', 'SR-01000076154-3', 'SR-01000076154-5', 'BRD-K49685476-001-02-7', 'BRD-K49685476-001-05-0', 'Q27089031', '(e)-4-(2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl)benzoic acid', '4-(2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl)benzoic acid', 'p-[(E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)propenyl]-benzoic acid', '4-[(E)-2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid', 'Ro 13-7410;Arotinoid acid;AGN191183', 'A13007', 'Ro 13-7410; Arotinoid acid; AGN191183', 'TTNPB', 'TTNPB', '71441-28-6']	348.20893	6.020750000000006	missing	mcebio	pluskal_mce_1D1_K23_id
BEUQXVWXFDOSAQ-UHFFFAOYSA-N	BEUQXVWXFDOSAQ	Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1	Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1	Taselisib	['Taselisib', '1282512-48-4', 'GDC-0032', '2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)-1H-pyrazol-1-yl)-2-methylpropanamide', 'GDC 0032', 'Taselisib [INN]', 'GDC0032', 'Taselisib (GDC0032)', 'RG-7604', 'TaselisibGDC-0032', 'RG7604', 'CHEMBL2387080', 'L08J2O299M', 'RG 7604', '2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]propanamide', '1H-Pyrazole-1-acetamide, 4-[5,6-dihydro-2-[3-methyl-1-(1-methylethyl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-d][1,4]benzoxazepin-9-yl]-alpha,alpha-dimethyl-', '2-Methyl-2-(4-{2-[3-Methyl-1-(Propan-2-Yl)-1h-1,2,4-Triazol-5-Yl]-5,6-Dihydroimidazo[1,2-D][1,4]benzoxazepin-9-Yl}-1h-Pyrazol-1-Yl)propanamide', 'Taselisib [USAN:INN]', 'UNII-L08J2O299M', '2-(4-(2-(1-ISOPROPYL-3-METHYL-1H-1,2,4-TRIAZOL-5-YL)-5,6-DIHYDROBENZO(F)IMIDAZO(1,2-D)(1,4)OXAZEPIN-9-YL)-1H-PYRAZOL-1-YL)-2-METHYLPROPANAMIDE', 'Taselisib (USAN/INN)', 'TASELISIB [USAN]', 'TASELISIB [WHO-DD]', 'Taselisib (GDC-0032)', 'GTPL7794', 'SCHEMBL1485247', 'DTXSID00155842', 'BEUQXVWXFDOSAQ-UHFFFAOYSA-N', 'HMS3674G19', 'AMY39941', 'BCP09253', 'EX-A1581', 'BDBM50434806', 'MFCD26142641', 'NSC777425', 'NSC800985', 's7103', 'AKOS026750303', 'CCG-269338', 'CS-1817', 'DB12108', 'GDC-0032, Taselisib; RG-7604', 'NSC-777425', 'NSC-800985', 'SB16576', 'NCGC00387039-02', 'AC-32794', 'AS-10662', 'BG166285', 'HY-13898', 'NS00072930', 'D11774', 'J-690119', 'Q27088940', '1395408-87-3', '1H-PYRAZOLE-1-ACETAMIDE, 4-(5,6-DIHYDRO-2-(3-METHYL-1-(1-METHYLETHYL)-1H-1,2,4-TRIAZOL-5-YL)IMIDAZO(1,2-D)(1,4)BENZOXAZEPIN-9-YL)-.ALPHA.,.ALPHA.-DIMETHYL-', '3-({[(3R,5R)-3-Butyl-3-ethyl-7-methoxy-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-8-yl]methyl}amino)pentanedioic aci d', '4-[5,6-Dihydro-2-[3-methyl-1-(1-methylethyl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-d][1,4]benzoxazepin-9-yl]-|A,|A-dimethyl-1H-pyrazole-1-acetamide', 'GDC-0032; RG-7604', 'Taselisib', 'Taselisib', '1282512-48-4']	460.233522	1.5170399999999995	both	mcebio	pluskal_mce_1D1_K23_id
XPPBBJCBDOEXDN-UHFFFAOYSA-N	XPPBBJCBDOEXDN	CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2	CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2	Ralimetinib	['Ralimetinib', '862505-00-8', 'LY-2228820', 'LY-2228820 free base', 'Ralimetinib ( LY2228820)', '862505-00-8 (free base)', '73I34XW4HD', 'LY 2228820', 'LSN2322600 FREE BASE', 'LSN-2322600 FREE BASE', '3H-Imidazo(4,5-b)pyridin-2-amine, 5-(2-(1,1-dimethylethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-(2,2-dimethylpropyl)-', '3H-Imidazo[4,5-b]pyridin-2-amine,5-[2-(1,1-dimethylethyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]-3-(2,2-dimethylpropyl)-', '5-(2-(tert-Butyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-neopentyl-3H-imidazo[4,5-b]pyridin-2-amine', '5-(2-(tert-butyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl)-3-neopentyl-3H-imidazo[4,5-b]pyridin-2-amine', 'Ralimetinib [USAN:INN]', 'LY2228820 free base', 'UNII-73I34XW4HD', '5-(2-TERT-BUTYL-5-(4-FLUORO-PHENYL)-1H-IMIDAZOL-4-YL)-3-(2,2-DIMETHYL-PROPYL)-3H-IMIDAZO(4,5-B)PYRIDIN-2-YLAMINE', '5-[2-tert-butyl-5-(4-fluoro-phenyl)-1H-imidazol-4-yl]-3-(2,2-dimethyl-propyl)-3H-imidazo[4,5-b]pyridin-2-ylamine', 'Ralimetinib [INN]', 'Ralimetinib (USAN/INN)', 'RALIMETINIB [USAN]', 'RALIMETINIB [WHO-DD]', 'GTPL7959', 'SCHEMBL3989306', 'CHEMBL2364626', 'SCHEMBL13826263', 'DTXSID00235456', 'XPPBBJCBDOEXDN-UHFFFAOYSA-N', 'BCPP000180', 'HMS3674E21', 'BCP02033', 'HY-13241A', 'NSC766820', 'NSC785335', 'AKOS027282678', 'BCP9000871', 'DB11787', 'NSC-766820', 'NSC-785335', 'SB16635', 'NCGC00346537-01', 'NCGC00346537-03', 'NCGC00346537-05', 'CS-0008496', 'FT-0727743', 'LY22288220', 'NS00072091', 'D10658', 'E98891', 'Q27088512', '(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine', '5-(2-(tert-Butyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine', '5-(2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-neopentyl-3H-imidazo[4,5-b]pyridin-2-amine', '5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine', '5-[2-tert-butyl-5-(4-fluorophenyl)-3H-imidazol-4-yl]-3-(2,2-dimethylpropyl)imidazo[5,4-b]pyridin-2-amine', 'YXT', '5-[2-(1,1-dimethylethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-Imidazo[4,5-b]pyridin-2-amine', 'DB-076584', '862507-23-1', 'Ralimetinib dimesylate', 'LY2228820', 'Ralimetinib Mesylate', 'LY2228820 diMesylate', 'Ralimetinib mesilate', 'Ralimetinib mesylate [USAN]', '862507-23-1 (mesylate)', 'QUW7B71FO9', '5-(2-(tert-butyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-neopentyl-3H-imidazo[4,5-b]pyridin-2-amine dimethanesulfonate', 'ZZ-84', 'Ralimetinib 2MsOH(LY2228820)', 'LSN2322600', 'LSN-2322600', 'Ralimetinib mesylate (USAN)', '3H-Imidazo(4,5-b)pyridin-2-amine, 5-(2-(1,1-dimethylethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-(2,2-dimethylpropyl)-, methanesulfonate (1:2)', '5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid', 'UNII-QUW7B71FO9', 'LY2228820 2MsOH', '5-(2-TERT-BUTYL-5-(4-FLUORO-PHENYL)-1H-IMIDAZOL-4-YL)-3-(2,2-DIMETHYL-PROPYL)-3H-IMIDAZO(4,5-B)PYRIDIN-2-YLAMINE DIMETHANESULFONATE', '5-[2-tert-Butyl-5-(4-fluoro-phenyl)-1H-imidazol-4-yl]-3-(2,2-dimethyl-propyl)-3H-imidazo[4,5-b]pyridin-2-ylamine dimethanesulfonate', 'LY-2228820 dimesylate', 'Ralimetinib (LY2228820)', 'SCHEMBL3992244', 'CHEMBL2364627', 'SCHEMBL16347433', 'DTXSID60235457', 'BCPP000179', 'HMS3654J16', 'BCP02295', 'EX-A2289', 'MFCD22572532', 's1494', 'LY2228820; Ralimetinib dimesylate', 'RALIMETINIB MESILATE [WHO-DD]', 'BCP9000872', 'CCG-270240', 'CS-0208', 'AC-33073', 'AS-56110', 'HY-13241', 'FT-0670881', 'SW220068-1', 'A25222', 'D10659', 'J-516068', 'Q27287506', '1138756-70-3', '5-(2-(tert-butyl)-4-(4-fluorophenyl)-1h-imidazol-5-yl)-3-(2,2-dimethylpropyl)-3h-imidazo(4,5-b)pyridin-2-amine methanesulfonate', '5-(2-(tert-Butyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine dimethanesulfonate', '5-(2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-neopentyl-3H-imidazo[4,5-b]pyridin-2-amine dimethanesulfonate', '5-(2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-neopentyl-3H-imidazo[4,5-b]pyridin-2-amine dimethanesulfonate;LY2228820', 'Ralimetinib', 'Ralimetinib dimesylate', '862507-23-1']	420.243773	3.929520000000003	both	mcebio	pluskal_mce_1D1_K24_id
CWPKTBMRVATCBL-UHFFFAOYSA-N	CWPKTBMRVATCBL	Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1	Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1	TBPB	"['TBPB', '634616-95-8', ""1-(1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one"", 'CHEMBL522460', '3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one', '2-Pyrrolo-1,3,2-dioxa-phospholan', 'GTPL3258', 'SCHEMBL5473311', 'CWPKTBMRVATCBL-UHFFFAOYSA-N', 'BCP13406', 'TBPB, >=98% (HPLC)', 'BDBM50263887', 'AKOS026750197', '2-pyrrol-1-yl-1,3,2-dioxaphospholan', 'CS-3517', 'NCGC00390669-01', 'DA-41854', 'HY-14562', 'MS-26922', 'F85081', 'A918055', 'BRD-K86989957-001-01-7', 'Q27088942', ""1,3-Dihydro-1-[1'-[(2-methylphenyl)methyl][1,4'-bipiperidin]-4-yl]-2H-benzimidazol-2-one"", ""1-(1''-(2-methylbenzyl)-1,4''-bipiperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one"", ""1-(1''-2-methylbenzyl)-1,4''-bipiperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one"", '1-(1a?(2-Methylbenzyl)-1,4a?bipiperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '1-[1-[1-(2-Methylbenzyl)piperidin-4-yl]piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one', 'FT-0746315', 'A14205', 'TBPB', 'TBPB', '634616-95-8']"	404.257612	4.3015700000000034	positive	mcebio	pluskal_mce_1D1_K24_id
OFZJKCQENFPZBH-UHFFFAOYSA-N	OFZJKCQENFPZBH	O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1	O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1	AVATROMBOPAG	['AVATROMBOPAG', '570406-98-3', 'AKR-501', 'E5501', 'Doptelet', 'YM477', 'Avatrombopag free base', 'AKR 501', 'UNII-3H8GSZ4SQL', '3H8GSZ4SQL', 'YM-477', 'E5501 compound', 'YM 477', 'YM-301477', 'AKR501', 'AS 1670542', 'DTXSID30205667', 'E 5501', 'E-5501', '570406-98-3 (free base)', '1-(3-chloro-5-((4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid', '1-[3-chloro-5-[[[4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl]amino]carbonyl]-2-pyridinyl]-4-piperidinecarboxylic acid', 'E5501;AKR-501;YM477', '1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid', '(1-(3-chloro-5-((4-(4-chloro-2-thienyl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)-2-pyridyl)piperidine-4-carboxylic acid)', '1-(3-chloro-5-((4-(4-chloro-2-thienyl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)-2-pyridyl)piperidine-4-carboxylic acid', '1-(3-CHLORO-5-((4-(4-CHLOROTHIOPHEN-2-YL)-5-(4-CYCLOHEXYLPIPERAZIN-1-YL)THIAZOL-2-YL)CARBAMOYL)-2-PYRIDYL)PIPERIDINE-4-CARBOXYLIC ACID', '4-Piperidinecarboxylic acid, 1-(3-chloro-5-(((4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl)amino)carbonyl)-2-pyridinyl)-', 'Avatrombopag [USAN]', 'Avatrombopag [USAN:INN]', 'avatrombopagum', '1-(3-CHLORO-5-{[4-(4-CHLOROTHIOPHEN-2-YL)-5-(4-CYCLOHEXYLPIPERAZIN-1-YL)-1,3-THIAZOL-2-YL]CARBAMOYL}PYRIDIN-2-YL)PIPERIDINE-4-CARBOXYLIC ACID', '1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid', 'AVATROMBOPAG [MI]', 'Avatrombopag (USAN/INN)', 'AVATROMBOPAG [INN]', 'AVATROMBOPAG [WHO-DD]', 'SCHEMBL289354', 'GTPL9953', 'CHEMBL2103883', 'B02BX08', 'DTXCID60128158', 'AMY40535', 'BCP28031', 'EX-A6599', 'VXA40698', 's6624', 'AKOS027323962', 'CS-3397', 'DB11995', 'SB16846', 'AKR-501;E5501;YM477', 'HY-13463', 'MS-30955', 'NS00072948', 'D10306', 'F85065', 'EN300-18167306', 'Q27257213', 'DB-072238', 'FT-0728753', 'A14087', 'AKR-501;E5501;AS1670542', '1-[3-Chloro-5-[[4-(4-chloro-2-thienyl)-5-(4-cyclohexylpiperazino)-2-thiazolyl]carbamoyl]-2-pyridyl]piperidine-4-carboxylic acid', '570403-17-7', 'Avatrombopag (hydrochloride)', 'Avatrombopag hydrochloride', '1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid hydrochloride', 'SCHEMBL3879186', 'HY-13463B', 'MS-31114', 'CS-0132280', '1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid;hydrochloride', 'AKR-501 (hydrochloride); E5501 (hydrochloride); YM477 (hydrochloride)', 'AVATROMBOPAG', 'Avatrombopag (hydrochloride)', '570403-17-7']	648.151086	5.004840000000005	both	mcebio	pluskal_mce_1D1_K24_id
SUUMKHOVGVYGOP-UHFFFAOYSA-N	SUUMKHOVGVYGOP	FC(F)(F)c1nnc2c(Sc3ccccc3)nc3c(cc(Cl)cc3)n12	FC(F)(F)c1nnc2c(Sc3ccccc3)nc3c(cc(Cl)cc3)n12	303997-35-5	['303997-35-5', 'R-7050', '8-Chloro-4-(phenylthio)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline', '8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline', 'R 7050', '8-chloro-1-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-yl phenyl sulfide', '8-chloro-4-(phenylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline', 'SUUMKHOVGVYGOP-UHFFFAOYSA-N', 'TNF-alpha Antagonist III, R-7050', 'SMR000169297', 'Bionet1_000448', 'MLS000543328', 'CHEMBL1440293', 'SCHEMBL12058463', 'HMS569C10', 'HMS2417I09', 's6643', 'AKOS005079822', 'TNF- alpha Antagonist III, R-7050', 'NCGC00387493-01', 'HY-110203', 'CS-0033067', 'R-7050, >=95% (HPLC)', 'N16916', '12E-954', 'A930903', 'J-017947', '8-chloro-4-(phenylsulfanyl)-1-(trifluoromethyl)[1,2,4]triazo lo[4,3-a]quinoxaline', 'R7050', 'TNF-a Antagonist III', 'TNF-α Antagonist III', '303997-35-5', 'R-7050', '303997-35-5']	380.01103	4.187540000000002	positive	mcebio	pluskal_mce_1D1_K24_id
GBAKVEWPYUIGHN-UHFFFAOYSA-N	GBAKVEWPYUIGHN	O=c1nc(-c2ccccn2)sc2ccccc12	O=c1nc(-c2ccccn2)sc2ccccc12	99420-15-2	['99420-15-2', 'BTZO-1', '2-(pyridin-2-yl)-4H-benzo[e][1,3]thiazin-4-one', 'BTZO 1', '2-pyridin-2-yl-1,3-benzothiazin-4-one', '2-(2-pyridyl)-4H-1,3-benzothiazin-4-one', '2-Pyridin-2-yl-4H-1,3-benzothiazin-4-one', 'Tp-010', '4H-1,3-Benzothiazin-4-one, 2-(2-pyridinyl)-', '2-(PYRIDIN-2-YL)-1,3-BENZOTHIAZIN-4-ONE', '2-(2-Pyridinyl)-4H-1,3-benzothiazin-4-one', 'BTZO1; BTZO 1', 'SCHEMBL1002680', 'CHEMBL4516611', 'DTXSID30431601', 'GBAKVEWPYUIGHN-UHFFFAOYSA-N', 'BCP33285', 'EX-A4889', 'ZDA42015', 'MFCD19690951', 'AKOS024458032', 'BTZO-1, >=98% (HPLC)', 'NCGC00387147-01', 'BS-18065', 'HY-110084', 'CS-0032931', 'S0539', 'D83431', '99420-15-2', 'BTZO-1', '99420-15-2']	240.035734	2.8099500000000006	positive	mcebio	pluskal_mce_1D1_K24_id
DEFBCZWQLILOJF-UHFFFAOYSA-N	DEFBCZWQLILOJF	CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2cc3c(N)cc(C)nc3cc2)n1	CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2cc3c(N)cc(C)nc3cc2)n1	Nsc 23766	"['Nsc 23766', '733767-34-5', 'NSC-23766', 'NSC23766', 'N6-(2-((5-(diethylamino)pentan-2-yl)amino)-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine', 'N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine', 'RGM7SKV2JS', '6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine', 'NSC 23766 (hydrochloride)', 'N6-[2-[[4-(diethylamino)-1-methylbutyl]amino]-6-methyl-4-pyrimidinyl]-2-methyl-4,6-quinolinediamine', 'n6-(2-((4-(diethylamino)-1-methylbutyl)amino)-6-methyl-4-pyrimidinyl)-2-methyl-4,6-quinolinediamine', 'N6-(2-{[5-(DIETHYLAMINO)PENTAN-2-YL]AMINO}-6-METHYLPYRIMIDIN-4-YL)-2-METHYLQUINOLINE-4,6-DIAMINE', 'UNII-RGM7SKV2JS', 'NSC-23766 free base', 'CHEMBL257119', 'SCHEMBL2639296', 'CHEBI:91883', 'GTPL11057', 'DTXSID00880021', 'CHEBI:144984', 'DEFBCZWQLILOJF-UHFFFAOYSA-N', 'HMS3742G11', 'BCP06479', 'EX-A2403', 'AKOS032945734', 'NSC 23766 TETRAHYDROCHLORIDE', 'CS-3234', 'SB19475', 'SMP2_000232', 'NCGC00092318-02', 'NCGC00092318-04', 'AC-35879', 'HY-15723', 'LS-15068', 'N6-(2-(5-(diethylamino)pentan-2-ylamino)-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine', 'G60946', 'BRD-A80213327-305-01-8', 'Q27163680', '4,6-Quinolinediamine, N6-[2-[[4-(diethylamino)-1-methylbutyl]amino]-6-methyl-4-pyrimidinyl]-2-methyl-', ""N'-[2-(5-diethylaminopentan-2-ylamino)-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine"", 'N(6)-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine', 'N6-[2-[[4-(diethylamino)-1-methyl-butyl]amino]-6-methyl-pyrimidin-4-yl]-2-methyl-quinoline-4,6-diamine', 'N6-[2-[[4-(Diethylamino)-1-methylbutyl]amino]-6-methyl-4- pyrimidinyl]-2-methyl-4,6-quinolinediamine', 'FT-0602371', 'EC-000.2419', '1177865-17-6', 'NSC 23766 (trihydrochloride)', 'NSC 23766 trihydrochloride', 'Rac1 Inhibitor', 'NSC 23766 3HCl', 'N6-(2-(5-(diethylamino)pentan-2-ylamino)-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride', '6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;trihydrochloride', 'N6-[2-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-6-METHYL-4-PYRIMIDINYL]-2-METHYL-4,6-QUINOLINEDIAMINE TRIHYDROCHLORIDE', '6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine trihydrochloride', 'N6-(2-((5-(Diethylamino)pentan-2-yl)amino)-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride', 'N6-(2-{[5-(DIETHYLAMINO)PENTAN-2-YL]AMINO}-6-METHYLPYRIMIDIN-4-YL)-2-METHYLQUINOLINE-4,6-DIAMINE TRIHYDROCHLORIDE', 'NSC23766 3HCl salt', 'NSC23766 trihydrochloride', 'NSC23766.3HCl', 'NSC 23766.3HCl', 'NSC-23766.3HCl', 'CHEMBL1535331', 'DTXSID90328386', 'CHEBI:144949', 'BCP33238', 'EX-A3156', 'HY-15723A', 's8031', 'AKOS024456965', 'CCG-265031', 'CS-3233', 'NCGC00092318-01', 'AC-32786', 'BN162673', 'BS-14434', 'UNM-0000305815', 'SW218167-2', 'A920041', 'J-521462', 'NSC23766 3HCl salt; NSC23766 trihydrochloride', 'N(6)-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride', 'N*6*-[2-(4-Diethylamino-1-methyl-butylamino)-6-methyl-pyrimidin-4-yl]-2-methyl-quinoline-4,6-diamine trihydrochloride', 'n6-(2-((4-(diethylamino)-1-methylbutyl)amino)-6-methyl-4-pyrimidinyl)-2-methyl-4,6-quinolinediamine 3hcl', 'Nsc 23766', 'NSC 23766 (trihydrochloride)', '1177865-17-6']"	421.295394	2.8295600000000007	both	mcebio	pluskal_mce_1D1_K24_id
JCYNMRJCUYVDBC-UHFFFAOYSA-N	JCYNMRJCUYVDBC	Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N	Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(CC4SC(=O)NC4=O)cc2)n3C)cc(C)c1N	Inolitazone	['Inolitazone', 'Efatutazone', '223132-37-4', 'Efatutazone [INN]', 'UNII-M17ILL71MC', 'M17ILL71MC', 'Efatutazone;CS-7017;RS5444', '5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '5-(4-((6-(4-amino-3,5-dimethylphenoxy)-1-methyl-1H-benzo[d]imidazol-2-yl)methoxy)benzyl)thiazolidine-2,4-dione', 'EFATUTAZONE [WHO-DD]', 'SCHEMBL3246054', 'CHEMBL3545280', 'DTXSID60944956', 'JCYNMRJCUYVDBC-UHFFFAOYSA-N', 'BCP07478', 'BDBM50450236', 'NSC764579', 'AKOS030526729', 'CS-0778', 'DB11894', 'NSC-764579', 'AC-31435', 'DA-07988', 'HY-14792', 'TS-07985', 'Q21083321', '2,4-THIAZOLIDINEDIONE, 5-((4-((6-(4-AMINO-3,5-DIMETHYLPHENOXY)-1-METHYL-1H-BENZIMIDAZOL-2-YL)METHOXY)PHENYL)METHYL)-', '5-(4-{[6-(4-amino-3,5-dimethylphenoxy)-1-methyl-1-H-benzimidazol-2-yl]methoxy}benzyl)-1,3-thiazolidine-2,4-dione', '5-[(4-{[6-(4-Amino-3,5-dimethylphenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}phenyl)methyl]-4-hydroxy-1,3-thiazol-2(5H)-onato(2-)', '5-[4-[6-(4-amino-3 ,5-dimethylphenoxy)-1-methyl-1H-benzimidazol-2-ylmethoxy]benzyl]thiazolidine-2,4-dione', '5-[4-[6-(4-Amino-3,5-dimethylphenoxy)-1-methyl-1H-benzimidazol-2-ylmethoxy]benzyl]thiazolidine-2,4-dione', 'RAC-5-((4-((6-(4-AMINO-3,5-DIMETHYLPHENOXY)-1-METHYL-1H-BENZIMIDAZOL-2-YL)METHOXY)PHENYL)METHYL)-1,3-THIAZOLIDINE-2,4-DIONE', 'CS-7017', 'FT-0737589', '223132-38-5', 'Inolitazone (dihydrochloride)', 'Inolitazone dihydrochloride', 'Efatutazone hydrochloride', 'efatutazone dihydrochloride', 'CS 7017', 'RS5444', 'UNII-76B44WEA8O', 'CS7017', 'RS-5444', '76B44WEA8O', '2,4-Thiazolidinedione, 5-((4-((6-(4-amino-3,5-dimethylphenoxy)-1-methyl-1H-benzimidazol-2-yl)methoxy)phenyl)methyl)-, dihydrochloride', 'Efatutazone (dihydrochloride);CS-7017 (dihydrochloride);RS5444 (dihydrochloride)', '5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;dihydrochloride', 'Inolitazone 2HCl', '5-[4-[6-(4-amino-3,5-dimethylphenoxy)-1-methyl-1H-benzimidazol-2-ylmethoxy]benzyl]thiazolidine-2,4-dione dihydrochloride', '5-{4-[6-(4-amino-3,5-dimethylphenoxy)-1-methyl-1H-benzimidazol-2-ylmethoxy]benzyl}thiazolidine-2,4-dione dihydrochloride', 'RS5444 dihydrochloride', 'CS-7017 dihydrochloride', 'SCHEMBL1258672', 'CHEMBL3545279', 'DTXSID20944957', 'YIA13238', 'HY-14792B', 'CS-1423', 'MS-30357', 'F84944', 'Efatutazone;CS-7017;RS5444;CS 7017;RS 5444', 'Q27266481', 'Efatutazone dihydrochloride; CS-7017 dihydrochloride; RS5444 dihydrochloride', '2,4-THIAZOLIDINEDIONE, 5-((4-((6-(4-AMINO-3,5-DIMETHYLPHENOXY)-1-METHYL-1H-BENZIMIDAZOL-2-YL)METHOXY)PHENYL)METHYL)-, HYDROCHLORIDE (1:2)', '5-(4-{[6-(4-amino-3,5-dimethylphenoxy)-1-methyl-1-H-benzimidazol-2-yl]methoxy}benzyl)-1,3-thiazolidine-2,4-dione dihydrochloride', '5-[(4-{[6-(4-Amino-3,5-dimethylphenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}phenyl)methyl]-4-hydroxy-1,3-thiazol-2(5H)-one--hydrogen chloride (1/2)', 'Efatutazone (dihydrochloride); CS-7017 (dihydrochloride); RS5444 (dihydrochloride)', 'Inolitazone', 'Inolitazone (dihydrochloride)', '223132-38-5']	502.167476	2.6226400000000005	both	mcebio	pluskal_mce_1D1_K24_id
YCNMAPLPQYQJFC-UHFFFAOYSA-N	YCNMAPLPQYQJFC	COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2	COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2	1226895-20-0	['1226895-20-0', 'ATB-346', 'ATB 346', '4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate', 'Otenaproxesul', '(S)-atb-346', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, 4-(aminothioxomethyl)phenyl ester', '3096O7WP53', '(4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate', 'ATB346', '4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate.', 'UNII-3096O7WP53', 'ABT-346', 'SCHEMBL2883303', 'CHEMBL4211107', 'OTENAPROXESUL, (+/-)-', 'YCNMAPLPQYQJFC-UHFFFAOYSA-N', 'DTXSID201336751', 'BCP09624', 'BZB89520', 'EX-A1790', 'MFCD19443776', 'AKOS025405101', 'DB15377', 'SB16824', 'NCGC00386745-04', 'AC-35902', 'DA-35319', 'HY-15028', 'MS-25839', 'S6615', 'Q27255936', '4-(Aminocarbothioyl)phenyl 2-(6-methoxy-2-naphthyl)propanoate', '4-thiocarbamoylphenyl 2-(2-methoxynaphthalen-6-yl)propanoate', '2-(6-methoxy-napthalen-2-yl)-propionic acid 4-thiocarbamoyl-phenyl ester', '2-NAPHTHALENEACETIC ACID, 6-METHOXY-.ALPHA.-METHYL-, 4-(AMINOTHIOXOMETHYL)PHENYL ESTER', 'FT-0706066', '1226895-20-0', 'ATB-346', '1226895-20-0']	365.108564	2.7290400000000004	both	mcebio	pluskal_mce_1D1_K24_id
JACAAXNEHGBPOQ-LLVKDONJSA-N	JACAAXNEHGBPOQ	CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3	CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3	Talampanel	"['Talampanel', '161832-65-1', 'Ampanel', 'GYKI 53773', 'Kinampa', 'LY-300164', 'GYKI-53773', 'LY 300164', 'Talampanel (INN)', 'Talampanel [INN]', '(-)-Talampanel', '(8R)-7-acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepine', 'LY300164', '1-[(8R)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone', 'CVS43XG1L5', 'Talampanel (GYKI 53773)', 'CHEBI:34992', '7H-1,3-Dioxolo[4,5-h][2,3]benzodiazepine,7-acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-, (8R)-', '7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine, 7-acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-, (8R)-', 'GYKI-53773;LY-300164', 'AC1L4UWP', 'UNII-CVS43XG1L5', '7H-1,3-Dioxolo[4,5-h][2,3]benzodiazepine, 7-acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-, (8R)-', 'IDR-53773', '(R)-(-)-1-(4-Aminophenyl)-3-acetyl-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine', 'TALAMPANEL [MI]', 'TALAMPANEL [USAN]', '(R)-7-Acetyl-5-(p-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepine', 'CHEMBL61872', 'SCHEMBL118011', 'GTPL8279', 'Talampanel, >=97% (HPLC)', 'DTXSID10167259', 'JACAAXNEHGBPOQ-LLVKDONJSA-N', 'EX-A1569', 'GYKI 537773', 'NSC729898', 'AKOS024458464', 'CS-5225', 'DB04982', 'NSC-729898', 'NCGC00387224-01', 'NCGC00387224-02', '7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine, 7-acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-, (R)-', '7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine, 8,9-dihydro-7-acetyl-5-(4-aminophenyl)-8-methyl-, (R)-', 'AC-35959', 'HY-15079', 'MS-25120', 'NS00069335', 'Talampanel, GYKI-53773; LY-300164', 'C14993', 'D02696', 'Q7678869', '(8R)-7-acetyl-5-(4-aminophenyl)-8,3-dioxolo[4,5-h][2,3]benzodiazepine', '(R)-7-acetyl-5-(p-aminophenyl)-8,3-dioxolo[4,5-h][2,3]benzodiazepine', ""(R)-1-(5-(4-aminophenyl)-8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d][1,2]diazepin-7-yl)ethanone"", '(R)-7-acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepine', 'talampanel(ly300164)', 'T-185', '1-[(8R)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone.', 'GYKI-53773; LY-300164', 'Talampanel', 'Talampanel', '161832-65-1']"	337.142641	1.07344	positive	mcebio	pluskal_mce_1D1_K24_id
AFZWZVLPIMHLSE-UHFFFAOYSA-N	AFZWZVLPIMHLSE	Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1	Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1	885434-70-8	['885434-70-8', 'HJC0350', 'HJC 0350', 'HJC-0350', '1-(mesitylsulfonyl)-2,4-dimethyl-1H-pyrrole', '2,4-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrole', '2,4-dimethyl-1-(2,4,6-trimethyl-benzenesulfonyl)-1H-pyrrole', 'CHEMBL2313646', '2,4-dimethyl-1-(2,4,6-trimethylbenzenesulfonyl)-1H-pyrrole', 'GTPL6556', 'SCHEMBL15175369', 'AFZWZVLPIMHLSE-UHFFFAOYSA-N', 'HMS3653N09', 'HMS3744E19', '2,4-Dimethyl-1-[(2,4,6-trimethylphenyl)sulfonyl]-1H-pyrrole', 'BCP28371', 'EX-A2068', 'BDBM50425531', 'HJC-0350?', 's7500', 'AKOS003961354', 'AM85945', 'CCG-267219', 'CS-6510', 'NCGC00350414-04', 'AC-32735', 'AS-16449', 'HY-15702', 'FT-0755707', 'SW219611-1', 'Q27077986', 'DA-33572', 'A14266', 'Mesityl(2,4-dimethyl-1H-pyrrole-1-yl) sulfone', '885434-70-8', 'HJC0350', '885434-70-8']	277.11365	2.8856400000000013	positive	mcebio	pluskal_mce_1D1_K24_id
CTTRUEBEEFZQBL-VMPITWQZSA-N	CTTRUEBEEFZQBL	O=C1NC(=S)SC1=Cc1ccccc1[N+](=O)[O-]	O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-]	AKOS B018304	['AKOS B018304', '6308-22-1', '(E)-2-Mercapto-5-(2-nitrobenzylidene)thiazol-4(5H)-one', '(5E)-2-mercapto-5-(2-nitrobenzylidene)-1,3-thiazol-4(5H)-one', '(5E)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one', '1784763-14-9', 'o-Nitrobenzalrhodanin', 'MFCD04969015', 's6801', 'AKOS000307329', 'AKOS002965356', 'HY-117289', 'CS-0065136', 'ALBB-009144', 'AKOS B018304', 'AKOS B018304', '6308-22-1']	265.981984	1.64828	negative	mcebio	pluskal_mce_1D1_L1_id
QPKGRLIYJGBKJL-UHFFFAOYSA-N	QPKGRLIYJGBKJL	Cc1cnc(NC(=O)c2c(N3CCCC3)ccc(S(=O)(=O)N(C)C)c2)s1	Cc1cnc(NC(=O)c2c(N3CCCC3)ccc(S(=O)(=O)N(C)C)c2)s1	790702-57-7	['790702-57-7', 'NGI-1', 'ML414', '5-(dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-(pyrrolidin-1-yl)benzamide', '5-(N,N-Dimethylsulfamoyl)-N-(5-methylthiazol-2-yl)-2-(pyrrolidin-1-yl)benzamide', 'MLS002248299', 'NGI-1 (ML414)', '5-(dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylbenzamide', 'SMR001315774', 'KSC-367-096-1', 'NGI 1', 'NGI1', 'KUC113535N-NLG', 'CHEMBL1720448', 'SCHEMBL20598184', 'cid_2519269', 'ML414; NGI-1', 'NGI-1(ML414)', 'BDBM114446', 'DTXSID601322912', 'HMS3081P23', 'KUC113535N', 'N-linked Glycosylation Inhibitor-1', 'BCP29639', 'EX-A2753', 's8750', 'ZB1632', 'AKOS017066633', 'KUC113535N-02', 'NCGC00351072-01', 'AC-35603', 'AS-73727', 'BN164083', 'KSC-432-019-1', 'HY-117383', 'CS-0065599', 'C76532', 'EN300-182616', 'BRD-K40795977-001-04-3', 'BRD-K40795977-001-07-6', 'Z29324102', 'NGI1; NGI 1; ML414; ML 414; ML-414', '5-(dimethylsulfamoyl)-N-(5-methyl-2-thiazolyl)-2-(1-pyrrolidinyl)benzamide', '5-(dimethylsulfamoyl)-N-(5-methylthiazol-2-yl)-2-pyrrolidino-benzamide', '5-(dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-benzamide', '5-[(Dimethylamino)sulfonyl]-N-(5-methyl-2-thiazolyl)-2-(1-pyrrolidinyl)benzamide', 'J3.628.467F', '790702-57-7', 'NGI-1', '790702-57-7']	394.113333	1.5756700000000003	both	mcebio	pluskal_mce_1D1_L1_id
UXRKUKRXVWJFER-UHFFFAOYSA-N	UXRKUKRXVWJFER	Cc1c(CCNC(=O)c2ccccc2F)c2ccccc2[nH]1	Cc1c(CCNC(=O)c2ccccc2F)c2ccccc2[nH]1	442633-00-3	['442633-00-3', '2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide', 'CK-666', 'CK 666', 'CK-0944666', '2-Fluoro-N-(2-(2-methyl-1H-indol-3-yl)ethyl)benzamide', '3ukr', 'UXRKUKRXVWJFER-UHFFFAOYSA-N', 'Oprea1_850670', 'SCHEMBL3382638', 'CHEBI:78843', 'DTXSID70343330', '2-Fluoro-N-[2-(2-methyl-1H-indol-3-yl)-ethyl]-benzamide', 'CK666', 'NSC821559', 'STK766770', 'AKOS001725056', 'CK 666?', 'NSC-821559', 'NCGC00370920-01', 'AS-82972', 'CK-666, >=98% (HPLC), powder', 'HY-16926', 'CS-0012973', 'F81773', 'SR-01000536526', 'SR-01000536526-1', 'Q27147993', 'Z1038843750', 'CKH', '442633-00-3', 'CK-666', '442633-00-3']	296.132491	2.995370000000001	positive	mcebio	pluskal_mce_1D1_L1_id
NPDKXVKJRHPDQT-UHFFFAOYSA-N	NPDKXVKJRHPDQT	O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1	Ralinepag	['Ralinepag', '1187856-49-0', 'APD-811', 'APD811', 'CQY12ZJN6E', 'CHEMBL3919269', '2-((trans-4-((((4-Chlorophenyl)(phenyl)carbamoyl)oxy)methyl)cyclohexyl)methoxy)acetic acid', '2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid', 'Acetic acid, 2-((trans-4-(((((4-chlorophenyl)phenylamino)carbonyl)oxy)methyl)cyclohexyl)methoxy)-', '2-(((1R,4r)-4-((((4-chlorophenyl)(phenyl)carbamoyl)oxy)methyl)cyclohexyl)methoxy)acetic acid', 'Ralinepag [USAN:INN]', 'UNII-CQY12ZJN6E', '2-[[trans-4-[[[(4-Chlorophenyl)(phenyl)carbamoyl]oxy]methyl]cyclohexyl]methoxy]acetic acid', 'Ralinepag [USAN]', 'RALINEPAG [INN]', 'Ralinepag (USAN/INN)', 'RALINEPAG [WHO-DD]', 'SCHEMBL1118504', 'SCHEMBL1118506', 'CHEMBL3301604', 'SCHEMBL12786473', 'SCHEMBL21232597', 'APD 811', 'BCP30843', 'BDBM50235385', 'BDBM50235386', 'AKOS027337124', 'DB12462', 'SB16964', 'HY-16751', 'MS-27696', 'APD-811; APD 811; APD811', 'CS-0012350', 'NS00073691', 'D10725', 'P14968', 'AN-584/43522715', 'Q27275655', '({4-[({[4-chloro(phenyl)anilino]carbonyl}oxy)methyl]cyclohexyl}methoxy)acetic acid', '2-(((1r,4r)-4-((Phenyl(p-tolyl)carbamoyloxy)methyl)cyclohexyl)methoxy) acetic acid', 'J3.614.088G', 'Ralinepag', 'Ralinepag', '1187856-49-0']	431.149951	4.761080000000005	both	mcebio	pluskal_mce_1D1_L1_id
DKXZBPBWIGORKP-CVEARBPZSA-N	DKXZBPBWIGORKP	Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(C)N(CC4CCOCC4)CC2C)C3(C)C)n1	Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1	PKC-IN-1	['PKC-IN-1', '1046787-18-1', '[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone', '5-{[(2S,5R)-2,5-DIMETHYL-4-(TETRAHYDRO-2H-PYRAN-4-YLMETHYL)PIPERAZIN-1-YL]CARBONYL-N-(5-FLUORO-2-METHYLPYRIMIDIN-4-YL)-6,6-DIMETHYL-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-AMINE', 'SCHEMBL3325504', 'US9518060, Example H6', 'EX-A605', 'BDBM286292', 'WRB78718', 'MFCD28900747', 'AKOS030526220', 'CS-4284', 'HY-16903', 'MS-29300', 'F17421', 'A922029', 'J-690016', '((2S,5R)-2,5-Dimethyl-4-((tetrahydro-2H-pyran-4-yl)methyl)piperazin-1-yl)(3-((5-fluoro-2-methylpyrimidin-4-yl)amino)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)methanone', '[(2S,5R)-2,5-dimethyl-4-[(tetrahydro-2H-pyran-4-yl)methyl]-1-piperazinyl][3-[(5-fluoro-2-methyl-4-pyrimidinyl)amino]-4,6-dihydro-6,6-dimethylpyrrolo[3,4-c]pyrazol-5(1H)-yl]methanone', 'PKC-IN-1', 'PKC-IN-1', '1046787-18-1']	500.302351	2.45737	both	mcebio	pluskal_mce_1D1_L1_id
GEJDGVNQKABXKG-CFKGEZKQSA-N	GEJDGVNQKABXKG	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(OC(=O)C(N)C(C)C)CC21	COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](N)C(C)C)C[C@H]21	Valbenazine	['Valbenazine', '1025504-45-3', 'Ingrezza', 'NBI-98854', 'Mt-5199', 'NBI 98854', 'UNII-54K37P50KH', '54K37P50KH', 'ValbenazineNBI-98854', '(2R,3R,11bR)-9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H- benzo(a)quinolizin-2-yl L-valinate', 'L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester', 'Valine 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester', 'L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester', 'Valbenazine [USAN]', 'Valbenazine [USAN:INN]', 'valbenazina', 'valbenazinum', 'VALBENAZINE [MI]', 'VALBENAZINE [INN]', 'Valbenazine (USAN/INN)', 'VALBENAZINE [WHO-DD]', 'Valbenazine (~90% Purity)', 'GTPL8694', 'CHEMBL2364639', 'SCHEMBL15932979', 'N07XX13', 'GEJDGVNQKABXKG-CFKGEZKQSA-N', 'DTXSID801026306', 'EX-A2002', 'BDBM50573733', 'MFCD28963976', 'AKOS027321089', 'CS-5908', 'DB11915', 'NCGC00522306-02', '[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate', 'AC-30929', 'AS-35294', 'HY-16771', 'NS00072536', 'D10675', 'EN300-7482951', 'Q27089118', '(2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl L-valinate', '(2R,3R,11BR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-benzo(a)quinolizin-2-yl l-valinate', '(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl (2S)-2-amino-3-methylbutanoate', '(S)-2-amino-3-methyl-butyric acid (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl ester', '[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl] (2S)-2-amino-3-methylbutanoate', 'L-Valine (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester', 'L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester;L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester', 'NBI-98854;NBI98854;NBI 98854', '2401901-99-1', 'Valbenazine', 'Valbenazine', '1025504-45-3']	418.283158	2.52986	positive	mcebio	pluskal_mce_1D1_L1_id
LNMRSSIMGCDUTP-UHFFFAOYSA-N	LNMRSSIMGCDUTP	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2c(Oc3cc4c(cc3)n(CCO)nc4)ccc(F)c2)cc1	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2c(Oc3cc4c(cc3)n(CCO)nc4)ccc(F)c2)cc1	Pexmetinib	"['Pexmetinib', '945614-12-0', 'ARRY-614', 'Pexmetinib [INN]', 'Pexmetinib (ARRY-614)', 'Pexmetinib(ARRY-614)', '1-(3-(tert-butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-3-(5-fluoro-2-((1-(2-hydroxyethyl)-1H-indazol-5-yl)oxy)benzyl)urea', '3750D0U8B5', '1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]methyl]urea', ""N-(3-tert-Butyl-1-p-tolyl-1H-pyrazol-5-yl)-N'-(5-fluoro-2-(1-(2-hydroxyethyl)-1H-indazol-5-yloxy)benzyl)urea"", ""Urea, N-(3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-N'-((5-fluoro-2-((1-(2-hydroxyethyl)-1H-indazol-5-yl)oxy)phenyl)methyl)-"", '3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea', 'UNII-3750D0U8B5', 'Pexmetinib;ARRY-614', 'PEXMETINIB [WHO-DD]', 'ARRY614', 'SCHEMBL379035', 'GTPL9917', 'CHEMBL3991932', 'C31H33FN6O3', 'LNMRSSIMGCDUTP-UHFFFAOYSA-N', 'BCP28410', 'EX-A1421', 'BDBM50563437', 'NSC778367', 'NSC800844', 's7799', 'AKOS032945154', 'CCG-270035', 'NSC-778367', 'NSC-800844', 'SB16914', 'NCGC00481573-01', 'AC-36569', 'AS-56216', 'HY-16782', 'ARRY614; ARRY-614; ARRY 614', 'CS-0012413', 'D71161', 'A902738', 'Q27256630', '1-(3-tert-Butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-((5-fluoro-2-(1-(2-hydroxyethyl)-1H-indazol-5-yloxy)phenyl)methyl)urea', '1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(5-fluoro-2-(1-(2-hydroxyethyl)-1H-indazol-5-yloxy)benzyl)urea', '1073667-64-7', 'Pexmetinib', 'Pexmetinib', '945614-12-0']"	556.259817	3.985330000000002	both	mcebio	pluskal_mce_1D1_L1_id
LJIUXAHLYIPHOK-UHFFFAOYSA-N	LJIUXAHLYIPHOK	O=C(Nc1cc2c(cc1)nccc2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	O=C(Nc1cc2c(cc1)nccc2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	Entasobulin	['Entasobulin', '501921-61-5', 'Entasobulin [INN]', 'UNII-TB77GU6BFO', 'TB77GU6BFO', '2-(1-(4-Chlorobenzyl)-1H-indol-3-yl)-2-oxo-N-chinolin-6-yl-acetamide', '2-(1-(4-Chlorobenzyl)-1H-indol-3-yl)-2-oxo-N-quinolin-6-ylacetamide', '1H-Indole-3-acetamide, 1-((4-chlorophenyl)methyl)-alpha-oxo-N-6-quinolinyl-', '2-(1-(4-chlorobenzyl)-1H-indol-3-yl)-2-oxo-N-(quinolin-6-yl)acetamide.', '2-[1-(4-chlorobenzyl)-1H-indol-3-yl]-2-oxo-N-quinolin-6-ylacetamide', 'ENTASOBULIN [WHO-DD]', 'CHEMBL428957', 'SCHEMBL5346065', 'LJIUXAHLYIPHOK-UHFFFAOYSA-N', 'BCP29186', 'BVA92161', 'EX-A4526', 'AKOS037649169', 'CS-6614', 'BS-16899', 'HY-16777', 'D80743', 'Q27289879', '2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-quinolin-6-ylacetamide', '1H-INDOLE-3-ACETAMIDE, 1-((4-CHLOROPHENYL)METHYL)-.ALPHA.-OXO-N-6-QUINOLINYL-', 'Entasobulin', 'Entasobulin', '501921-61-5']	439.108754	4.365730000000003	positive	mcebio	pluskal_mce_1D1_L1_id
DMJHZVARRXJSEG-UHFFFAOYSA-N	DMJHZVARRXJSEG	Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1	Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1	Decoglurant	['Decoglurant', '911115-16-7', '5-((7-(Trifluoromethyl)-5-(4-(trifluoromethyl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)ethynyl)pyridin-2-amine', '5VX4P0JKC5', '5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine', 'RO4995819', 'RO-4995819', 'UNII-5VX4P0JKC5', '5-(2-(7-(Trifluoromethyl)-5-(4-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)ethynyl)pyridin-2-amine', 'Decoglurant [INN]', 'Decoglurant [USAN:INN]', 'Decogluran', '5-(2-{7-(Trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}ethynyl)pyridin-2-amine', 'Ro 4995819', 'Decoglurant (USAN/INN)', 'DECOGLURANT [USAN]', 'DECOGLURANT [WHO-DD]', 'SCHEMBL1346277', 'CHEMBL3301593', 'Rg1578', 'DTXSID001031872', 'AMY35743', 'BCP33908', 'EX-A4017', 'MFCD28502084', 'AKOS025289799', 'DB11923', 'SB16991', 'AC-36454', 'AS-52371', 'HY-16766', 'CS-0012381', 'NS00073378', 'RG-1578;RO4995819', 'D10875', 'P14977', 'A860604', 'Q18206442', 'Ro-4995819; Ro4995819; Ro4995819', '2-PYRIDINAMINE, 5-((7-(TRIFLUOROMETHYL)-5-(4-(TRIFLUOROMETHYL)PHENYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)ETHYNYL)-', '2-PYRIDINAMINE, 5-(2-(7-(TRIFLUOROMETHYL)-5-(4-(TRIFLUOROMETHYL)PHENYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)ETHYNYL)-', '5-[7-Trifluoromethyl-5-(4-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidin-3-ylethynyl]-pyridin-2-ylamine', 'Decoglurant', 'Decoglurant', '911115-16-7']	447.091865	3.6172200000000014	positive	mcebio	pluskal_mce_1D1_L1_id
BUSXWGRAOZQTEY-SDBXPKJASA-N	BUSXWGRAOZQTEY	CC1(C(=O)NC(CCC(=O)O)C(=O)O)CCCN1C(=O)CN	C[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CN	Trofinetide	['Trofinetide', '853400-76-7', 'NNZ-2566', 'Trofinetide [INN]', 'DAYBUE', 'UNII-Z2ME8F52QL', 'ACP-2566', 'L-Glutamic acid, glycyl-2-methyl-L-prolyl-', 'Z2ME8F52QL', 'Trofinetide [USAN]', 'glycyl-L-2-methylprolyl-L-glutamic acid', 'Trofinetide(NNZ2566)', 'Glycyl-2-methyl-L-prolyl-L-glutamic acid', '(2S)-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]pentanedioic acid', '((S)-1-glycyl-2-methylpyrrolidine-2-carbonyl)-L-glutamic acid', 'trofinetida', 'trofinetidum', 'NNZ 2566', 'Trofinetide (>90%)', 'Trofinetide [USAN:INN]', 'TROFINETIDE [WHO-DD]', 'CHEMBL197084', 'SCHEMBL1170014', 'GTPL12482', 'NNZ2566', 'DTXSID101336041', 'EX-A7815', 'WHO 10076', 'AKOS030607026', 'analogue 4 [PMID: 15837309]', 'AT37725', 'CS-8154', 'DB06045', 'HY-16757', 'MS-24628', 'glycyl-alpha-methyl-L-prolyl-L-glutamic acid', 'Q27294917', 'Gly-2-Methyl-L-Pro-L-Glu-OH', 'A16972', 'Trofinetide', 'Trofinetide', '853400-76-7']	315.143035	-1.2395999999999974	missing	mcebio	pluskal_mce_1D1_L1_id
LEBSTCDZKUSVOY-UHFFFAOYSA-N	LEBSTCDZKUSVOY	Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3ccncc3)c3ncnc(N)c23)cc1	Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3ccncc3)c3ncnc(N)c23)cc1	WEHI-345	['WEHI-345', '1354825-58-3', 'N-(2-(4-amino-3-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpropyl)isonicotinamide', 'CHEMBL5206121', 'N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]pyridine-4-carboxamide', 'N-{2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl}pyridine-4-carboxamide', 'WEHI345', 'SCHEMBL10098386', 'BCP23889', 'EX-A2484', 'BDBM50597347', 'AKOS030526445', 'CS-5045', 'SB19014', 'AC-35190', 'HY-18937', 'MS-26835', 'F85282', 'WEHI 345', 'WEHI-345', 'WEHI-345', '1354825-58-3']	401.196408	1.64555	positive	mcebio	pluskal_mce_1D1_L2_id
ZHJGWYRLJUCMRT-QGZVFWFLSA-N	ZHJGWYRLJUCMRT	CC(Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F	C[C@@H](Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F	GSK461364	['GSK461364', '929095-18-1', 'GSK-461364', 'GSK 461364', 'GSK-461364A', '(R)-5-(6-((4-methylpiperazin-1-yl)methyl)-1H-benzo[d]imidazol-1-yl)-3-(1-(2-(trifluoromethyl)phenyl)ethoxy)thiophene-2-carboxamide', 'UNII-8QO27TK6Q4', '8QO27TK6Q4', '5-[6-[(4-Methyl-1-piperazinyl)methyl]-1h-benzimidazol-1-yl]-3-[(1r)-1-[2-(trifluoromethyl)phenyl]ethoxy]-2-thiophenecarboxamide', 'CHEMBL1908394', '2-Thiophenecarboxamide, 5-(6-((4-methyl-1-piperazinyl)methyl)-1H-benzimidazol-1-yl)-3-((1R)-1-(2-(trifluoromethyl)phenyl)ethoxy)-', '5-(6-((4-Methylpiperazin-1-yl)methyl)-1H-benzimidazol-1-yl)-3-(((1R)-1-(2-(trifluoromethyl)phenyl)ethyl)oxy)thiophene-2-carboxamide', 'GSK461364A', '2-THIOPHENECARBOXAMIDE, 5-[6-[(4-METHYL-1-PIPERAZINYL)METHYL]-1H-BENZIMIDAZOL-1-YL]-3-[(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY]-', 'SCHEMBL310080', 'GTPL5684', 'CHEBI:91333', 'GSK41364A', 'DTXSID60239197', 'BCP01720', 'EX-A1728', 'BDBM50355500', 'MFCD12755419', 'NSC754354', 'NSC800111', 's2193', 'GSK 461364 [WHO-DD]', 'AKOS015904545', 'BCP9000744', 'CCG-264940', 'CS-0069', 'NSC-754354', 'NSC-800111', 'NCGC00263112-01', 'NCGC00263112-06', '5-{6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodiazol-1-yl}-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide', 'AC-23167', 'AS-56069', 'HY-50877', 'SW220052-1', 'GSK461364A, >=98% (HPLC)', 'A25174', 'BRD-K92428232-001-01-5', 'Q27077906', '5-{6-[(4-methylpiperazin-1-yl)methyl]-1H-1,3-benzodiazol-1-yl}-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide', '5-{6-[(4-Methylpiperazin-1-yl)methyl]-1H-benzimidazol-1-yl}-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide', '5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide', '5-(6-((4-METHYLPIPERAZIN-1-YL)METHYL)-1H-BENZO[D]IMIDAZOL-1-YL)-3-((R)-1-(2-(TRIFLUOROMETHYL)PHENYL)ETHOXY)THIOPHENE-2-CARBOXAMIDE', 'GSK461364', 'GSK461364', '929095-18-1']	543.191581	3.792420000000004	positive	mcebio	pluskal_mce_1D1_L2_id
UGVIXKXYLBAZND-LSCFUAHRSA-N	UGVIXKXYLBAZND	OCC1OC(n2cnc3c(NCc4ccc(O)cc4)ncnc32)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O	N6-(4-Hydroxybenzyl)-adenosine	['N6-(4-Hydroxybenzyl)-adenosine', '110505-75-4', 'n6-(4-hydroxybenzyl)adenosine', 'N6-(4-hydroxybenzyl)adenine riboside', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol', 'CHEMBL224024', 'N-[(4-hydroxyphenyl)methyl]adenosine', 'PARA-TOPOLIN RIBOSIDE', 'SCHEMBL639446', 'N6-(p-hydroxybenzyl)-adenosine', 'DTXSID00440568', 'UGVIXKXYLBAZND-LSCFUAHRSA-N', 'BDBM50208945', 'AKOS016007097', 'CS-5067', 'N6-(4-Hydroxybenzyl) adenine riboside', 'N6-(4-Hydroxybenzyl)adenosine (NHBA)', 'NCGC00484059-01', 'HY-18775', 'MS-26025', 'PARA-TOPOLIN RIBOSIDE 99% (HPLC)', 'DB-335320', 'F85288', 'A900363', '6-(p-hydroxybenzylamino)-9-beta-d-ribofuranosylpurine', 'N6-(4-Hydroxybenzyl) adenine riboside, >=98% (HPLC)', 'Para-topolin riboside; N-[(4-Hydroxyphenyl)methyl]adenosine;(2R,3R,4S,5R)-2-(6-((4-hydroxybenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;N6-(4-Hydroxybenzyl)-adenosine', 'T9R', 'p-Topolin riboside', 'N6-(4-Hydroxybenzyl)-adenosine', 'N6-(4-Hydroxybenzyl)adenosine', '110505-75-4']	373.138619	-1.5706499999999994	both	mcebio	pluskal_mce_1D1_L2_id
MHSLDASSAFCCDO-UHFFFAOYSA-N	MHSLDASSAFCCDO	Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1	Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1	MAPK13-IN-1	"['MAPK13-IN-1', '229002-10-2', '1-(3-Tert-Butyl-1-Methyl-1h-Pyrazol-5-Yl)-3-[4-(Pyridin-4-Yloxy)phenyl]urea', 'CHEMBL472620', '1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea', '1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-(pyridin-4-yloxy)phenyl)urea', '4eyj', 'SCHEMBL667587', 'MAPK13 inhibitor compound 61', 'GTPL11096', 'MHSLDASSAFCCDO-UHFFFAOYSA-N', 'BDBM50249406', 'AKOS040733667', 'compound 61 [WO2014015056A2]', 'HY-18850', 'MS-25838', 'CS-0014526', 'G15970', 'Q27463685', 'Z1084765976', ""n-(3-tert-butyl-1-methyl-5-pyrazolyl)-n'-(4-(4-pyridinyloxy)phenyl)urea"", 'N61', 'MAPK13-IN-1', 'MAPK13-IN-1', '229002-10-2']"	365.185175	2.8081500000000013	both	mcebio	pluskal_mce_1D1_L2_id
GNXFOGHNGIVQEH-UHFFFAOYSA-N	GNXFOGHNGIVQEH	COc1ccccc1OCC(O)COC(N)=O	COc1ccccc1OCC(O)COC(N)=O	methocarbamol	['methocarbamol', '532-03-6', 'Robaxin', 'Lumirelax', 'Delaxin', 'Metocarbamol', 'Metocarbamolo', 'Etroflex', 'Methocal', 'Metofenia', 'Miolaxene', 'Miorilas', 'Myolaxene', 'Parabaxin', 'Reflexyn', 'Relestrid', 'Romethocarb', 'Surquetil', 'Tresortil', 'Avetil', 'Miowas', 'Perilax', 'Robinax', 'Forbaxin', 'Metofenina', 'Neuraxin', '2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamate', 'Guaiphenesin carbamate', 'Guaiacol glyceryl ether carbamate', 'Guaiphenesine carbamate', 'AHR 85', 'Glycerylguaiacolate carbamate', 'Glycerylguajacol-carbamat', 'Methocarbamolum', 'Robaxine', 'Robamol', 'Robaxan', 'Robaxon', 'Guiacol-gliceriletere monocarbammato', '3-(o-Methoxyphenoxy)-2-hydroxypropyl carbamate', 'ROBAXIN-750', '3-(2-Methoxyphenoxy)-1-glyceryl carbamate', '3-(o-Methoxyphenoxy)-1,2-propanediol 1-carbamate', '1,2-Propanediol, 3-(2-methoxyphenoxy)-, 1-carbamate', 'NSC 170960', 'HSDB 3122', '2-Hydroxy-3-(o-methoxyphenoxy)propyl 1-carbamate', '[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate', 'EINECS 208-524-3', 'Metocarbamol [INN-Spanish]', 'Methocarbamolum [INN-Latin]', 'NSC-170960', 'BRN 1884446', 'DTXSID6023286', 'UNII-125OD7737X', '1,2-Propanediol, 3-(o-methoxyphenoxy)-, 1-carbamate', 'Carbamic acid, 2-hydroxy-3-(o-methoxyphenoxy)propyl ester', 'MFCD00057662', '125OD7737X', 'MLS000028610', 'DTXCID503286', 'CHEBI:77498', '(R)-Methocarbamol', 'Methocarbamol [USP:INN:BAN:JAN]', 'NSC170960', 'ROBAXISAL COMPONENT METHOCARBAMOL', '(+-)-3-(o-Methoxyphenoxy)-1,2-propanediol 1-carbamate', 'SMR000058719', 'Traumacut', 'METHOCARBAMOL COMPONENT OF ROBAXISAL', 'Metocarbamol (INN-Spanish)', 'Methocarbamolum (INN-Latin)', 'METHOCARBAMOL (MART.)', 'METHOCARBAMOL [MART.]', 'METHOCARBAMOL (USP-RS)', 'METHOCARBAMOL [USP-RS]', '(RS)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate', 'Metocarbamolo [DCIT]', 'Robaxisol', '(+/-)-3-(O-METHOXYPHENOXY)-1,2-PROPANEDIOL 1-CARBAMATE', 'Methocarbamol (USP:INN:BAN:JAN)', 'METHOCARBAMOL (USP MONOGRAPH)', 'METHOCARBAMOL [USP MONOGRAPH]', '1,2-PROPANEDIOL, 3-(2-METHOXYPHENOXY)-, 1-CARBAMATE, (+/-)-', 'Carbamate, Guaiphenesin', 'SR-01000000240', '2-hydroxy-3-{[2-(methyloxy)phenyl]oxy}propyl carbamate', 'Robaxin-V Tablets', 'NCGC00016492-01', 'Methocarbamol,(S)', '145841-69-6', 'CAS-532-03-6', 'Prestwick_614', 'Delaxin (TN)', 'Robaxin (TN)', 'Methocarbamol Tablets', 'METHCARBAMOL', 'Robaxin-V Injectable', 'Methocarb 500-EZS', 'Robaxisol (Salt/Mix)', 'Spectrum_000997', 'Methocarbamol (Robaxin)', 'Opera_ID_1471', 'Prestwick0_000184', 'Prestwick1_000184', 'Prestwick2_000184', 'Prestwick3_000184', 'Spectrum2_001272', 'Spectrum3_000496', 'Spectrum4_000049', 'Spectrum5_000956', 'METHOCARBAMOL [MI]', '2-Hydroxy-3-(o-methoxyphenoxy)propyl carbamate', 'METHOCARBAMOL [INN]', 'METHOCARBAMOL [JAN]', 'METHOCARBAMOL [HSDB]', 'SCHEMBL34365', 'BSPBio_000107', 'BSPBio_001991', 'KBioGR_000517', 'KBioSS_001477', 'METHOCARBAMOL [VANDF]', '3-(2-Methoxyphenoxy)-1,2-propanediol 1-carbamate', 'MLS001148605', 'DivK1c_000434', 'SPECTRUM1500397', 'WLN: ZVO1YQ1OR BO1', 'SPBio_001264', 'SPBio_002028', 'METHOCARBAMOL [WHO-DD]', 'BPBio1_000119', 'CHEBI:6832', 'GTPL6829', 'Methocarbamol (JAN/USP/INN)', 'Methocarbamol Granules DC 90%', 'CHEMBL1201117', 'HMS501F16', 'KBio1_000434', 'KBio2_001477', 'KBio2_004045', 'KBio2_006613', 'KBio3_001491', 'M03BA03', 'GNXFOGHNGIVQEH-UHFFFAOYSA-N', 'NINDS_000434', 'HMS1568F09', 'HMS1920L19', 'HMS2091D14', 'HMS2095F09', 'HMS2233G18', 'HMS3259M17', 'HMS3369B17', 'HMS3655O06', 'HMS3712F09', 'METHOCARBAMOL [GREEN BOOK]', 'Pharmakon1600-01500397', 'METHOCARBAMOL [ORANGE BOOK]', 'BCP13801', 'HY-B0262', 'Tox21_110454', 'CCG-39655', 'NSC757112', 's1736', 'Methocarbamol Tablets, USP, 500 mg', 'Methocarbamol Tablets, USP, 750 mg', 'AKOS015960743', 'Tox21_110454_1', 'DB00423', 'NC00509', 'NSC-757112', 'IDI1_000434', 'NCGC00018257-02', 'NCGC00018257-03', 'NCGC00018257-04', 'NCGC00018257-07', 'NCGC00018257-08', 'NCGC00018257-16', 'NCGC00089805-02', 'NCGC00089805-03', '1, 3-(o-methoxyphenoxy)-, 1-carbamate', 'AC-12037', 'AS-11691', 'SY035642', '1, 3-(2-methoxyphenoxy)-, 1-carbamate', 'SBI-0051442.P003', '3-O-(2-Methoxyphenyl)-1-glyceryl carbamate', 'AB00052040', 'FT-0628302', 'FT-0671053', 'M2254', 'NS00001031', 'SW196781-3', 'D00402', 'D70323', 'EN300-119525', 'AB00052040-15', 'AB00052040_16', 'AB00052040_17', '2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamate #', 'A829442', 'Q411456', 'rac-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate', 'SR-01000000240-2', 'SR-01000000240-3', '(+-)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate', 'BRD-A31521121-001-05-8', 'Guaiacol glyceryl ether carbamate, analytical standard', 'Z1521553984', 'Carbamic Acid 2-Hydroxy-3-(2-methoxyphenoxy)propyl Ester', 'carbamic acid [2-hydroxy-3-(2-methoxy-phenoxy)-propyl] ester', 'Methocarbamol, United States Pharmacopeia (USP) Reference Standard', 'Methocarbamol, Pharmaceutical Secondary Standard; Certified Reference Material', '3967-43-9', 'Methacarbamol', 'Methyocarbamol', '(+/-)-3-( o-Methoxyphenoxy)-1,2-propanediol 1-carbamate', 'methocarbamol', 'Methocarbamol', '532-03-6']	241.095023	-0.3946200000000001	positive	mcebio	pluskal_mce_1D1_L2_id
OMHZFEWYVFWVLI-UHFFFAOYSA-N	OMHZFEWYVFWVLI	O=C1C(=Cc2cnccc2)C(=O)c2ccccc12	O=C1C(=Cc2cnccc2)C(=O)c2ccccc12	31083-55-3	['31083-55-3', 'PRT4165', 'PRT 4165', '1,3-Indandione, 2-(3-pyridylmethylene)-', '2-(3-Pyridinylmethylene)-1H-Indene-1,3(2H)-dione', 'PRT-4165', 'NSC600157', '1,3-Dioxo-2-(3-pyridylmethylene)indan', '1H-Indene-1,3(2H)-dione, 2-(3-pyridinylmethylene)-', 'J625FJL5DX', '2-(pyridin-3-ylmethylene)-1H-indene-1,3(2H)-dione', 'NSC 600157', 'NSC-600157', 'C15H9NO2', '2-Pyridin-3-ylmethylene-indan-1,3-dione', 'UNII-J625FJL5DX', 'BRN 1530546', '2-(pyridin-3-ylmethylidene)indene-1,3-dione', 'BAS 00534732', '2-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-indene-1,3-dione', 'TimTec1_001761', '5-21-11-00435 (Beilstein Handbook Reference)', 'SCHEMBL677404', '2-(pyridin-3-ylmethylidene)-1H-indene-1,3(2H)-dione', 'CHEMBL4303151', 'DTXSID90185032', 'EX-A811', 'HMS1539A01', 'BCP17178', '(2E)-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-indene-1,3-dione', 'MFCD00435709', 's5315', 'AKOS000528253', 'PRT4165NSC-600157', 'CCG-266828', 'CS-5436', 'AC-35427', 'AS-16453', 'HY-19817', 'PRT4165, >=98% (HPLC)', 'FT-0700285', '2-(3-PYRIDYLMETHYLENE)-1,3-INDANDIONE', 'EN300-123612', 'F31084', 'A899589', 'Q27281242', 'Z44300957', '2-(3-PYRIDYLMETHYLENE)CYCLOPENTA(1,2-A)BENZENE-1,3-DIONE', '2-[(pyridin-3-yl)methylidene]-2,3-dihydro-1H-indene-1,3-dione', 'NSC600157;2-(Pyridin-3-ylmethylene)-1H-indene-1,3(2H)-dione', 'STK371242', '31083-55-3', 'PRT4165', '31083-55-3']	235.063329	2.380070000000001	missing	mcebio	pluskal_mce_1D1_L2_id
XFVRBYKKGGDPAJ-UHFFFAOYSA-N	XFVRBYKKGGDPAJ	O=C(c1cc2nonc2cc1)N1CCCCC1	O=C(c1cc2nonc2cc1)N1CCCCC1	Farampator	['Farampator', '211735-76-1', 'Org-24448', 'Farampator-d10', 'CX691', 'CX-691', 'Org 24448', 'CX 691', 'CX-691;Org24448', '1-(2,1,3-Benzoxadiazol-5-ylcarbonyl)piperidine', '1-(Benzofurazan-5-ylcarbonyl)piperidine', '7X6P5N8K2L', 'benzo[c][1,2,5]oxadiazol-5-yl(piperidin-1-yl)methanone', 'SCH-900460', '2,1,3-benzoxadiazol-6-yl-piperidin-1-ylmethanone', 'Piperidine, 1-(2,1,3-benzoxadiazol-5-ylcarbonyl)-', '2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone', 'Farampator (USAN/INN)', 'Farampator?', 'FARAMPATOR [INN]', 'Farampator [USAN:INN]', 'FARAMPATOR [USAN]', 'UNII-7X6P5N8K2L', 'Oprea1_823716', 'Org24448', 'SCHEMBL677135', 'CHEMBL1276138', 'DTXSID90175413', 'XFVRBYKKGGDPAJ-UHFFFAOYSA-N', 'BCP28990', 'EX-A4789', 'AKOS032947359', 'CS-6284', 'DB15012', 'AC-36657', 'AS-82716', 'HY-10937', 'NS00126592', 'CX691;1-(benzofurazan-5-ylcarbonyl)piperidine', 'D04131', 'D80677', 'A935040', 'Q5434818', '211735-93-2', '5-(Piperidinocarbonyl)-2,1,3-benzooxadiazole', 'CX-691; Org24448', 'Farampator', 'Farampator', '211735-76-1']	231.100777	1.36577	missing	mcebio	pluskal_mce_1D1_L2_id
PKYIMGFMRFVOMB-LDLOPFEMSA-N	PKYIMGFMRFVOMB	COc1ccccc1-c1nccc(COc2ccccc2CC(Oc2c3c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)cc4)c(-c4ccc(F)cc4)sc3ncn2)C(=O)O)n1	COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2c3c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)cc4)c(-c4ccc(F)cc4)sc3ncn2)C(=O)O)n1	MIK665	['MIK665', '1799631-75-6', '(R)-MIK665', '(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid', '1799831-02-9', 'CHEMBL4788274', '(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid', 'S-64315', '(5R)-(R)-2-((5-(3-Chloro-2-methyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)oxy)-3-(2-((2-(2-methoxyphenyl)pyrimidin-4-yl)methoxy)phenyl)propanoic acid', '(5S)-(R)-2-((5-(3-Chloro-2-methyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)oxy)-3-(2-((2-(2-methoxyphenyl)pyrimidin-4-yl)methoxy)phenyl)propanoic acid', 'OK5', 'SCHEMBL16815710', 'EX-A2912', 'BDBM50548802', 'NSC809971', 'AKOS040736224', 'AT23541', 'HY-112218A', 'NSC-809971', 'MIK665; S-64315', 'MS-31625', 'HY-112218', 'CS-0044179', 'CS-0100373', '(R)-2-((S)-5-(3-chloro-2-methyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yloxy)-3-(2-((2-(2-methoxyphenyl)pyrimidin-4-yl)methoxy)phenyl)propanoic acid', 'MIK665', 'MIK665', '1799631-75-6']	874.27156	5.289470000000005	both	mcebio	pluskal_mce_1D1_L2_id
BELIZDRKUICBJC-UHFFFAOYSA-N	BELIZDRKUICBJC	CC1(C)CCN(CCOc2cc3c(cc2)[nH]cc3)c2c1cc(-c1cnccc1)cc2	CC1(C)CCN(CCOc2cc3c(cc2)[nH]cc3)c2c1cc(-c1cnccc1)cc2	STAT5-IN-2	['STAT5-IN-2', '2111834-61-6', '1-[2-(1H-indol-5-yloxy)ethyl]-4,4-dimethyl-6-pyridin-3-yl-2,3-dihydroquinoline', 'SCHEMBL24487477', 'EX-A3780', 'AKOS040742650', 'MS-26713', 'HY-102048', 'CS-0022841', 'STAT5-IN-2', 'STAT5-IN-2', '2111834-61-6']	397.215412	4.090430000000003	positive	mcebio	pluskal_mce_1D1_L2_id
OEDSFMUSNZDJFD-UHFFFAOYSA-N	OEDSFMUSNZDJFD	CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1	CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1	ABBV-744	['ABBV-744', '2138861-99-9', 'ABBV 744', 'N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide', 'N-ethyl-4-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide', 'ABBV744', '9MX546E2SF', 'UNII-9MX546E2SF', '1H-Pyrrolo(2,3-C)pyridine-2-carboxamide, N-ethyl-4-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(1-hydroxy-1-methylethyl)phenyl)-6,7-dihydro-6-methyl-7-oxo-', 'N-Ethyl-4-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo(2,3-C)pyridine-2-carboxamide', 'N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide', 'N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide', 'HWV', 'CHEMBL4297454', 'SCHEMBL19463409', 'GTPL10730', 'ABBV 744; ABBV744', 'BDBM439497', 'DTXSID101022541', 'AMY16848', 'BCP29855', 'EX-A2713', 'US10633379, Example 35', 'US10633379, Example 82', 'NSC812415', 's8723', 'AKOS037515627', 'NSC-812415', 'NCGC00651745-01', 'AC-36257', 'BA166477', 'BS-16488', 'PD133034', 'HY-112090', 'CS-0043318', 'C74031', 'Z3325129513', 'A16831', 'ABBV-744', 'ABBV-744', '2138861-99-9']	491.222035	4.006730000000003	both	mcebio	pluskal_mce_1D1_L2_id
XQQZNYFJATXWON-UHFFFAOYSA-N	XQQZNYFJATXWON	COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1	COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1	MS31	['MS31', '2366264-12-0', 'CHEMBL4552020', '[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine', '[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxyphenyl]methanamine', 'EX-A5655', 'BDBM50519514', 'AKOS040733781', 'HY-125837', 'CS-0101041', 'JC5', 'MS31 (trihydrochloride)', 'HY-125837A', 'MS-28185', 'CS-0114142', 'MS31 trihydrochloride (2366264-12-0 free base)', 'MS31', 'MS31 (trihydrochloride)', None]	341.210327	1.2536400000000016	positive	mcebio	pluskal_mce_1D1_L3_id
ZLHFILGSQDJULK-UHFFFAOYSA-N	ZLHFILGSQDJULK	COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1	COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1	Alisertib	['Alisertib', '1028486-01-2', 'MLN8237', 'MLN-8237', 'MLN 8237', 'MLN8237 (Alisertib)', '4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid', 'Alisertib [USAN]', '4-[[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid', 'CHEMBL483158', 'T66ES73M18', 'Alisertib (USAN)', 'MLN 8237 (Contain 10% DMSO)', '4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido-[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid', '4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid', 'Benzoic acid, 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-2-methoxy-', 'Alisertib [USAN:INN]', 'UNII-T66ES73M18', 'MLN8237,Alisertib', 'Kinome_3770', 'ALISERTIB [INN]', 'Alisertib; MLN8237', 'Alisertib (MLN8237)', 'ALISERTIB [WHO-DD]', 'MLS006011041', 'SCHEMBL855823', 'GTPL7790', 'DTXSID30145539', 'EX-A024', 'MIN8237', 'CHEBI:125628', 'ZLHFILGSQDJULK-UHFFFAOYSA-N', 'HMS3654E08', 'HMS3673I07', 'HMS3743E17', 'AMY24201', 'BCP01823', 'BDBM50277545', 'MFCD16621243', 'NSC759677', 'NSC799329', 's1133', 'AKOS015924647', 'BCP9000956', 'CCG-264832', 'CS-0106', 'DB05220', 'NSC-759677', 'NSC-799329', 'SB16658', 'NCGC00263271-01', 'NCGC00263271-02', 'NCGC00263271-10', '4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-ylamino)-2-methoxybenzoic acid', 'AC-25236', 'AS-17005', 'HY-10971', 'SMR004702834', 'NS00072479', 'SW219771-1', 'D10085', 'EN300-6482023', 'J-514220', 'BRD-K75295174-001-03-5', 'Q15633917', 'Z2037281068', '4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[e]pyrimido[5,4-c]azepin-2-ylamino)-2-methoxybenzoic acid', '4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0,2,7]pentadeca-1(11),2(7),3,5,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoic acid', '4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl) -5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid', '4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxy-benzoic acid', 'A5B', 'MLN8237 - Alisertib', 'FT-0672433', '4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido-[4,5-e]azepin-2-yl)amino)-2-methoxy MLN 8237 (Contain 10% DMSO)', 'Alisertib', 'Alisertib', '1028486-01-2']	518.115711	3.4612000000000016	both	mcebio	pluskal_mce_1D1_L3_id
ZADCDCMLLGDCRM-UHFFFAOYSA-N	ZADCDCMLLGDCRM	COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1	COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1	JNJ0966	"['JNJ0966', '315705-75-0', ""N-(2-((2-methoxyphenyl)amino)-4'-methyl-[4,5'-bithiazol]-2'-yl)acetamide"", 'CHEMBL4517346', 'JNJ 0966', 'Oprea1_109350', 'Oprea1_487426', 'SCHEMBL4514794', 'GLXC-15030', 'BCP25926', 'EX-A2946', 'JNJ0966?', 'BDBM50536362', 's5696', 'AKOS001646782', 'JNJ 0966;JNJ-0966', 'N-[5-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide', 'NCGC00282602-01', 'NCGC00282602-03', 'AC-35674', 'MS-25704', 'HY-103482', 'CS-0027987', 'EU-0009713', 'F20789', 'AB00144210-03', 'SR-01000477310', 'SR-01000477310-1', ""N-(2-(2-Methoxyphenylamino)-4'-methyl-4,5'-bithiazol-2'-yl)acetamide"", ""n-{2-[(2-methoxyphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}acetamide"", '5XQ', 'N-(5-{2-[(2-METHOXYPHENYL)AMINO]-1,3-THIAZOL-4-YL}-4-METHYL-1,3-THIAZOL-2-YL)ACETAMIDE', ""N-[2-[(2-Methoxyphenyl)amino]-4'-methyl[4,5'-bithiazol]-2'-yl]acetamide"", 'JNJ0966', 'JNJ0966', '315705-75-0']"	360.071468	2.24665	positive	mcebio	pluskal_mce_1D1_L3_id
NYBCZSBDKXGAGM-DOFZRALJSA-N	NYBCZSBDKXGAGM	CCCCCC=CCC=CCC=CCC=CCCCCO	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO	Arachidonyl alcohol	['Arachidonyl alcohol', '13487-46-2', '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-ol', 'ARACHIDONYL ALCOHOL APPROX 99', '(5Z,8Z,11Z,14Z)-icosatetraen-1-ol', 'SCHEMBL309118', 'CHEBI:77577', 'DTXSID30447409', 'NYBCZSBDKXGAGM-DOFZRALJSA-N', 'AKOS040744174', '(5Z,8Z,11Z,14Z)-1-icosatetraenol', '(5Z,8Z,11Z,14Z)-eicosatetraen-1-ol', 'MS-24150', 'all-cis-icosa-5,8,11,14-tetraen-1-ol', 'all-cis-eicosa-5,8,11,14-tetraen-1-ol', 'HY-135801', 'CS-0114199', '5(Z),8(Z),11(Z),14(Z)-Eicosatetraenol', 'G12141', 'Q27147187', '(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraen-1-ol', 'ARACHIDONYL ALCOHOL APPROX 99%', 'Arachidonyl alcohol', 'Arachidonyl alcohol', '13487-46-2']	290.260966	6.124400000000007	missing	mcebio	pluskal_mce_1D1_L3_id
PKOVTRMHYNEBDU-UHFFFAOYSA-N	PKOVTRMHYNEBDU	O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1	O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1	Tyrosine kinase inhibitor	"['Tyrosine kinase inhibitor', '1021950-26-4', ""1-N'-(4-fluorophenyl)-1-N-[4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide"", 'CS-0524', 'SCHEMBL10108314', 'DTXSID40648066', 'BCP04781', 'EX-A2282', 'MDK-0264', 'NSC757436', 'AKOS030526205', 'NSC-757436', 'NCGC00390567-01', 'HY-10421', 'MS-30480', 'DB-058774', 'F84306', ""N'1-(4-fluorophenyl)-N1-{4-[(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl}cyclopropane-1,1-dicarboxamide"", ""N~1~-(4-Fluorophenyl)-N'~1~-{4-[(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl}cyclopropane-1,1-dicarboxamide"", 'FT-0753909', 'EC-000.2366', '1,1-Cyclopropanedicarboxamide, N-(4-fluorophenyl)-N-[4-[[2-[[[2-(4-morpholinyl)ethyl]amino]carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-', 'Tyrosine kinase inhibitor', 'Tyrosine kinase inhibitor', '1021950-26-4']"	586.233996	1.7445300000000006	both	mcebio	pluskal_mce_1D1_L3_id
UXXQOJXBIDBUAC-UHFFFAOYSA-N	UXXQOJXBIDBUAC	COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1	COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1	Tandutinib	['Tandutinib', '387867-13-2', 'MLN-518', 'MLN518', 'CT53518', 'Tandutinib (MLN518)', 'MLN 518', 'CT 53518', 'CT-53518', 'N-(4-isopropoxyphenyl)-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-yl)piperazine-1-carboxamide', '4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide', 'E1IO3ICJ9A', 'NSC-759851', 'CHEMBL124660', 'DTXSID8048947', 'CHEBI:90237', 'MLN-0518', 'MFCD09954147', 'NSC726292', '(4-(6-Methoxy-7-(3-piperidylpropoxy)quinazolin-4-yl)piperazinyl)-N-(4-(methylethoxy)phenyl)carboxamide', 'NCGC00241097-01', 'D06005', 'DTXCID5028873', '4-{6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}-N-[4-(propan-2-yloxy)phenyl]piperazine-1-carboxamide', 'Tandutinib [USAN]', 'CAS-387867-13-2', 'Tandutinib [USAN:INN]', 'UNII-E1IO3ICJ9A', 'tandutinibum', '4-(6-Methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-yl)-N-(4-(1-methylethoxy)phenyl)piperazine-1-carboxamide', '4-[6-Methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl]-N-[4-(1-methylethoxy)phenyl]piperazine-1-carboxamide', 'Kinome_3320', 'MLN518, Tandutinib', 'Tandutinib(MLN518)', 'TANDUTINIB [INN]', 'Tandutinib (USAN/INN)', 'TANDUTINIB [WHO-DD]', 'MLS006010972', 'SCHEMBL927974', 'BDBM13535', 'cid_3038522', 'TANDUTINIB (CT53518)', 'BCPP000051', 'HMS3244A21', 'HMS3244A22', 'HMS3244B21', 'HMS3264G08', 'HMS3654O09', 'HMS3745A09', 'Pharmakon1600-01502277', 'AMY32698', 'BCP01370', 'EX-A1637', 'Tox21_113366', 'NSC759851', 'NSC760841', 'NSC800942', 's1043', 'AKOS015902621', 'Tox21_113366_1', 'AC-1659', 'CCG-213017', 'CS-0128', 'DB05465', 'ES-0051', 'NSC 759851', 'NSC-726292', 'NSC-760841', 'NSC-800942', 'SB19380', 'NCGC00241097-02', 'NCGC00241097-03', 'NCGC00241097-07', 'HY-10202', 'N-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-(1-piperidyl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide', 'SMR004702776', 'FT-0653217', 'NS00069682', 'SW218125-2', 'Tandutinib pound MLN518, CT53518 pound(c)', 'AB01562955_01', 'A824282', 'Q-201778', 'BRD-K89162000-001-01-5', 'Q27095683', '1-Piperazinecarboxamide, 4-(6-methoxy-7-(3-(1-piperidinyl)propoxy)-4-quinazolinyl)-N-(4-(1-methylethoxy)phenyl)-', '1227636-17-0', '4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[4-(1-methylethoxy)phenyl]piperazine-1-carboxamide', '4-[6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinyl]-N-(4-propan-2-yloxyphenyl)-1-piperazinecarboxamide', '4-[6-Methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinyl]-N-[4-(1-methylethoxy)phenyl]-1-piperazinecarboxamide', '4-[7-(3-Piperidin-1-yl-propoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid (4-isopropoxy-phenyl)-amide', 'N-(4-isopropoxyphenyl)-4-[6-methoxy-7-(3-piperidinopropoxy)quinazolin-4-yl]piperazine-1-carboxamide', 'Tandutinib(CT 53518)', 'Tandutinib - MLN518', 'EC-000.2262', 'MLN518;CT53518;MLN 518;CT 53518;MLN-518;CT-53518', 'Tandutinib (hydrochloride)', '2438900-70-8', 'Tandutinib (MLN518) HCl', 'TANDUTINIB HYDROCHLORIDE', 'HY-10202A', 'MS-30605', 'CS-0098521', 'F82414', '4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide;hydrochloride', 'MLN518 (hydrochloride); CT53518 (hydrochloride)', 'Tandutinib', 'Tandutinib (hydrochloride)', '387867-13-2']	562.326754	2.457630000000002	both	mcebio	pluskal_mce_1D1_L3_id
JERZEQUMJNCPRJ-UHFFFAOYSA-N	JERZEQUMJNCPRJ	CC(O)(Cn1cncn1)c1c(C(F)(F)F)cc(Oc2ccc(Cl)cc2)cc1	CC(O)(Cn1cncn1)c1c(C(F)(F)F)cc(Oc2ccc(Cl)cc2)cc1	Mefentrifluconazole	['Mefentrifluconazole', '1417782-03-6', 'Revysol', '2-(4-(4-Chlorophenoxy)-2-(trifluoromethyl)phenyl)-1-(1H-1,2,4-triazol-1-yl)propan-2-ol', 'D9EYN9N7UI', 'Mefentrifluconazole [ISO]', '1H-1,2,4-Triazole-1-ethanol,alpha-(4-(4-chlorophenoxy)-2- (trifluoromethyl)phenyl)-alpha-methyl', '2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol', '1417782-23-0', '1H-1,2,4-Triazole-1-ethanol, alpha-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-alpha-methyl-', '2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol', 'UNII-D9EYN9N7UI', '1H-1,2,4-TRIAZOLE-1-ETHANOL, ALPHA-(4-(4-CHLOROPHENOXY)-2-(TRIFLUOROMETHYL)PHENYL)-ALPHA-METHYL-', 'Mefentrifluconazole 100 microg/mL in Acetonitrile', 'SCHEMBL14645411', 'DTXSID40894945', 'CHEBI:144539', 'MFCD31735110', 'AKOS040733706', '1H-1,2,4-Triazole-1-ethanol, alpha-(4-(4-chlorophenoxy)-2- (trifluoromethyl)phenyl)-alpha-methyl-', 'MS-26718', 'HY-136063', 'CS-0119385', 'NS00133807', 'D81421', 'EN300-6729813', 'Q27276274', '2-[4-(4-chloro-phenoxy)-2-trifluoromethyl-phenyl]-1-[1,2,4]triazol-1-yl-propan-2-ol', '1H-1,2,4-Triazole-1-ethanol, .alpha.-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-.alpha.-methyl-', 'alpha-(4-(4-chlorophenoxy)-2- (trifluoromethyl)phenyl)-alpha-methyl-1H-1,2,4-triazole-1-ethanol', 'J3.617.443I', 'Mefentrifluconazole 100 microg/mL in Acetonitrile. Short expiry date due to chemical nature of component(s)', 'Mefentrifluconazole', 'Mefentrifluconazole', '1417782-03-6']	397.080489	3.6160600000000014	both	mcebio	pluskal_mce_1D1_L3_id
SHPFDGWALWEPGS-UHFFFAOYSA-N	SHPFDGWALWEPGS	COc1c(NC(=O)NC(C)c2nccs2)ccc(Oc2c3cc(OC)c(OC)cc3ncc2)c1	COc1c(NC(=O)NC(C)c2nccs2)ccc(Oc2c3cc(OC)c(OC)cc3ncc2)c1	Ki20227	"['Ki20227', '623142-96-1', 'Ki-20227', '1-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-2-methoxyphenyl)-3-(1-(thiazol-2-yl)ethyl)urea', 'Ki 20227', ""N-[4-[(6,7-DIMETHOXY-4-QUINOLINYL)OXY]-2-METHOXYPHENYL]-N'-[1-(2-THIAZOLYL)ETHYL]UREA"", 'T4W68CAT3P', 'CHEMBL1908396', '1-(4-(6,7-dimethoxyquinolin-4-yloxy)-2-methoxyphenyl)-3-(1-(thiazol-2-yl)ethyl)urea', 'Ki20227(+/-)', '1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea', 'KI-20227, (+/-)-', '1-(4-(6,7-Dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl)-3-(1-(1,3-thiazol-2-yl)ethyl)urea', '1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-2-methoxyphenyl}-3-[1-(1,3-thiazol-2-yl)ethyl]urea', ""N-(4-((6,7-Dimethoxy-4-quinolinyl)oxy)-2-methoxyphenyl)-N'-(1-(2-thiazolyl)ethyl)urea"", ""Urea, N-(4-((6,7-dimethoxy-4-quinolinyl)oxy)-2-methoxyphenyl)-N'-(1-(2-thiazolyl)ethyl)-"", 'UNII-T4W68CAT3P', 'GTPL5690', 'SCHEMBL4475167', 'DTXSID80432108', 'SHPFDGWALWEPGS-UHFFFAOYSA-N', 'HMS3244K11', 'HMS3244K12', 'HMS3244L11', 'BCP01956', 'EX-A2305', 'BDBM50355494', 'Ki20227?', 's7688', 'AKOS015904288', 'CS-0260', 'NCGC00263193-01', 'NCGC00263193-04', 'AC-36020', 'AS-16209', 'HY-10408', 'J-503199', 'N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-methoxyphenyl]-n-[1-(2-thiazolyl)ethyl]urea', ""N-{4-[(6,7-Dimethoxy-4-quinolyl)oxy]-2-methoxyphenyl}-N'-[1-(1,3-thiazol-2-yl)ethyl]urea"", 'FT-0712146', 'Ki20227', 'Ki20227', '623142-96-1']"	480.146741	2.21631	both	mcebio	pluskal_mce_1D1_L3_id
GXKRPLQWYWDFQN-CXUPGZSSSA-N	GXKRPLQWYWDFQN	CC1(C)CCC2(C(=O)n3cnc(-c4cnccc4)c3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)n3cnc(-c4cnccc4)c3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	CDDO-3P-Im	['CDDO-3P-Im', '1883650-95-0', 'CDDO-3-P-Im', '(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-pyridin-3-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile', 'CDDO-3P-Imidazolide?', 'CHEMBL4747957', 'SCHEMBL22345144', 'AMY16850', 'EX-A2715', 'AKOS040740742', 'AC-37108', 'MS-30767', 'HY-135953', 'CS-0116434', 'G16468', 'CDDO-3P-Im', 'CDDO-3P-Im', '1883650-95-0']	618.356991	7.424860000000009	both	mcebio	pluskal_mce_1D1_L3_id
PNFMVADNCOGWME-UHFFFAOYSA-N	PNFMVADNCOGWME	CCN(CCN(C)C)C(=O)CNCc1nccc(C(N)=O)c1	CCN(CCN(C)C)C(=O)CNCc1nccc(C(N)=O)c1	KDOAM-25	['KDOAM-25', '2230731-99-2', 'KDOAM25', '2-[[[2-[2-(Dimethylamino)ethyl-Ethyl-Amino]-2-Oxidanylidene-Ethyl]amino]methyl]pyridine-4-Carboxamide', '2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxamide', 'LQT', 'NSC785219', 'KDOAM25A', 'KDOAM25GTPL8576', 'KDOAM25;KDOAM 25', 'KDOAM-25?', 'GTPL8576', 'CHEMBL4078388', 'SCHEMBL25380189', 'BDBM223320', 'BCP31703', 'EX-A4884', 'AKOS040733525', 'NSC-785219', 'NCGC00388700-03', 'HY-102047', 'CS-0022840', 'Q27462671', 'KDOAM-25 (citrate)', '2448475-08-7', 'KDOAM-25 CITRATE', 'HY-102047B', 'MS-29275', 'CS-0103766', 'F82457', 'KDOAM-25', 'KDOAM-25 (citrate)', None]	307.200825	-0.4292199999999972	positive	mcebio	pluskal_mce_1D1_L3_id
JCBYXNSOLUVGTF-UHFFFAOYSA-N	JCBYXNSOLUVGTF	c1ccc2Nc3ccccc3C(N3CCNCC3)=Nc2c1	c1ccc2Nc3ccccc3C(N3CCNCC3)=Nc2c1	DREADD agonist 21	['DREADD agonist 21', '56296-18-5', '11-Piperazinyldibenzo[b,e][1,4]diazepine', '11-(1-Piperazinyl)-5H-dibenzo[b,e][1,4]diazepine', '11-(piperazin-1-yl)-5h-dibenzo[b,e][1,4]diazepine', 'S0457', 'SCHEMBL3410493', '11-(piperazin-1-yl)-10H-dibenzo[b,e][1,4]diazepine', 'BCP34512', 'C17H18N4', 'EX-A3506', 'DREADD agonist 21 (Compound 21)', 'HB4888', 'ZB0319', 'AKOS025401952', 'CS-6102', 'AC-27566', 'AS-64454', 'HY-100234', 'C75643', 'A897900', '6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine', '10-(piperazin-1-yl)-2,9-diazatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,9,12,14-heptaene', 'DREADD agonist 21', 'DREADD agonist 21', '56296-18-5']	278.153147	1.53056	positive	mcebio	pluskal_mce_1D1_L4_id
XRPSUWYWZUQALB-UHFFFAOYSA-N	XRPSUWYWZUQALB	CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O	CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O	1628416-28-3	['1628416-28-3', 'CFTR corrector 2', 'FDL169', '2-(7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2(1H)-yl)-N-methyl-N-(2-methylbenzo[d]oxazol-6-yl)acetamide', '49PN4S4FDH', '2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide', '2(1H)-Phthalazineacetamide, 7-ethoxy-4-(3-fluorophenyl)-N-methyl-N-(2-methyl-6-benzoxazolyl)-1-oxo-', '2-(7-Ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2(1H)-yl)-N-methyl-N-(2-methylbenzo(d)oxazol-6-yl)acetamide', '7-Ethoxy-4-(3-fluorophenyl)-N-methyl-N-(2-methyl-6-benzoxazolyl)-1-oxo-2(1H)-phthalazineacetamide', 'UNII-49PN4S4FDH', 'CHEMBL5095180', 'SCHEMBL16048480', 'FDL-169', 'XRPSUWYWZUQALB-UHFFFAOYSA-N', 'BDBM160525', 'FDL-169;FDL 169', 'BCP30546', 'EX-A3163', 's8795', 'ZB1606', 'AKOS037515658', 'SB18874', '2-[7-ethoxy-4-(3-fluorophenyl)-1-oxo-1,2-dihydrophthalazin-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide', 'MS-29036', 'HY-125381', 'CS-0091038', 'G16731', 'US9682969, 17', 'US9682969, 22', 'CFTR corrector 2?', '1628416-28-3', 'CFTR corrector 2', '1628416-28-3']	486.170333	3.4792200000000024	positive	mcebio	pluskal_mce_1D1_L4_id
WLTSTDGGFCQWTK-YIXHJXPBSA-N	WLTSTDGGFCQWTK	NC(N)=NN=Cc1c(Cl)c(Cl)ccc1	NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1	94023-67-3	['94023-67-3', 'Raphin 1', 'Raphin1', '2022961-17-5', '3-[(2,3-DICHLOROPHENYL)METHYLENE]CARBAZAMIDINE', '3-((2,3-Dichlorophenyl)methylene)carbazamidine', 'NSC 65809', 'MLS001004011', 'CHEMBL2369159', '(E)-2-(2,3-Dichlorobenzylidene)hydrazine-1-carboximidamide', 'SMR000347705', '2-(2,3-Dichlorobenzylidene)hydrazine-1-carboximidamide', '(E/Z)-Raphin1', 'NSC65809', 'EINECS 301-665-2', 'Opera_ID_832', 'N-{[(2,3-dichlorophenyl)methylidene]amino}guanidine', 'SCHEMBL16993763', 'XFD96117', 'BDBM50545524', 'MFCD03653280', 'NSC-65809', 'AKOS008946037', 'NCGC00246040-01', 'NCGC00246040-02', 'BS-15794', 'CS-0179858', 'S0528', 'AB01325129-02', 'EN300-6497889', 'EN300-25957086', 'Z56851458', '(E)-2-(2,3-Dichlorobenzylidene)hydrazinecarboximidamide', '2-[(E)-(2,3-dichlorophenyl)methylideneamino]guanidine', 'N-[(E)-[(2,3-dichlorophenyl)methylidene]amino]guanidine', 'Raphin-1', 'AKOS016024732', '1-[(z)-[(2,3-dichlorophenyl)methylidene]amino]guanidine', '2-[(2,3-Dichlorophenyl)methylene]hydrazinecarbimide amide', '(2E)-2-[(2,3-Dichlorophenyl)methylene]hydrazinecarboximidamide', '2242616-04-0', 'Raphin1 (acetate)', '94023-67-3', 'Raphin1 (acetate)', '2242616-04-0']	230.012602	1.5459900000000002	both	mcebio	pluskal_mce_1D1_L4_id
DXCUKNQANPLTEJ-UHFFFAOYSA-N	DXCUKNQANPLTEJ	CCN(CC)CCCCNc1nc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1	CCN(CC)CCCCNc1nc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1	219580-11-7	"['219580-11-7', 'PD173074', 'PD 173074', 'PD-173074', '1-(tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea', '1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea', 'A4TLL8634Y', 'CHEMBL189584', '1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea', 'PD-0173074', 'CHEBI:63448', 'MFCD08705327', '1-tert-butyl-3-(2-(4-(diethylamino)butylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea', '3-tert-butyl-1-(2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea', 'PD-173074-d9', '1-tert-butyl-3-[6-(3,5-dimethoxy-phenyl)-2-(4-diethylamino-butylamino)-pyrido[2,3-d]pyrimidin-7-yl]-urea', '2fgi', ""N-[2-[[4-(Diethylamino)butyl]amino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N'-(1,1-dimethylethyl)urea"", 'SMR000568412', 'C28H41N7O3', ""N-(2-((4-(DIETHYLAMINO)BUTYL)AMINO)-6-(3,5-DIMETHOXYPHENYL)PYRIDO(2,3-D)PYRIMIDIN-7-YL)-N'-(1,1-DIMETHYLETHYL)UREA"", 'UNII-A4TLL8634Y', 'MLS001074892', 'MLS006011101', 'SCHEMBL177946', 'Pyrido[2,3-d]pyrimidine 12', 'BDBM6190', 'GTPL5037', 'DTXSID30176363', 'EX-A197', 'BCPP000121', 'HMS2233G17', 'HMS3265E09', 'HMS3265E10', 'HMS3265F09', 'HMS3265F10', 'HMS3371E08', 'HMS3648A10', 'HMS3654L09', 'BCP02368', 'HB3584', 'NSC766908', 's1264', 'AKOS016008595', 'BCP9001065', 'CCG-264881', 'CS-0182', 'NSC-766908', 'SB19382', 'NCGC00165863-01', 'NCGC00165863-02', 'NCGC00165863-17', 'AC-24850', 'AS-16310', 'BP162784', 'HY-10321', ""N-[2-[[4-(Diethylamino)butyl]amino] -6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-y l]-N'-(1,1-dimethylethyl)urea"", 'FGF/VEGF Receptor Tyrosine Kinase Inhibitor', 'P2474', 'SW218104-2', 'PD 173074, >=96% (HPLC), powder', 'A25450', 'SR-01000837541', 'J-014372', 'J-523314', 'SR-01000837541-2', 'Q27088276', 'Z2036684790', 'FGF/VEGF Receptor Tyrosine Kinase Inhibitor, PD173074 - CAS 219580-11-7', '1-(tert-Butyl)-3-[7-[[4-(diethylamino)butyl]amino]-3-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]urea', '1-tert-Butyl-3-(6-(3,5-dimethoxyphenyl)-2-(4-diethylaminobutylamino)pyrido(2,3-d)pyrimidin-7-yl)urea', 'N-(tert-Butyl)-N -[2-[[4-(diethylamino)butyl]amino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea', ""N-[2-[[4-(Dethylamno)butyl]amno]-6-(3,5-dmethoxyphenyl)pyrdo[2,3-d ]pyrmdn-7-yl]-n'-(1,1-dmethylethyl)urea"", ""N-[2-[[4-(Diethylamino)butyl]amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N'-(1,1-dimethylethyl)urea"", ""N-[2-[[4-(Diethylamino)butyl]amino]-6-(3,5- dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N'-(1,1- dimethylethyl)urea"", ""UREA, N-(2-((4-(DIETHYLAMINO)BUTYL)AMINO)-6-(3,5-DIMETHOXYPHENYL)PYRIDO(2,3-D)PYRIMIDIN-7-YL)-N'-(1,1-DIMETHYLETHYL)-"", 'FT-0673540', ""PD 173074;n-[2-[[4-(diethylamino)butyl]amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-n'-(1,1-dimethylethyl)urea"", '219580-11-7', 'PD173074', '219580-11-7']"	523.327088	2.668420000000002	positive	mcebio	pluskal_mce_1D1_L4_id
CXQHYVUVSFXTMY-UHFFFAOYSA-N	CXQHYVUVSFXTMY	COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1	COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1	Foretinib	"['Foretinib', '849217-64-7', 'XL880', 'GSK1363089', 'Foretinib (GSK1363089)', 'EXEL-2880', 'XL-880', 'GSK 1363089', 'XL 880', 'GSK089', 'EXEL 2880', 'GSK-1363089', 'GSK-089', 'GSK1363089G', '81FH7VK1C4', ""N-[3-Fluoro-4-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinolinyl]oxy]phenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", 'GSK-1363089G', '937176-80-2', ""1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", '88Z', ""n-(3-fluoro-4-((6-methoxy-7-(3-(4-morpholinyl)propoxy)-4-quinolinyl)oxy)phenyl)-n'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", ""N-(3-Fluoro-4-{[6-Methoxy-7-(3-Morpholin-4-Ylpropoxy)quinolin-4-Yl]oxy}phenyl)-N'-(4-Fluorophenyl)cyclopropane-1,1-Dicarboxamide"", ""N-[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""N-(3-Fluoro-4-((6-methoxy-7-(3-(morpholin-4-yl)propoxy)quinolin-4-yl)oxy)phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""N-[3-fluoro-4-({6-(methyloxy)-7-[(3-morpholin-4-ylpropyl)oxy]quinolin-4-yl]oxy)phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""N-[3-fluoro-4-({6-(methyloxy)-7-[(3-morpholin-4-ylpropyl)oxy]quinolin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Foretinib(XL880)', 'xl-880, Foretinib', 'Foretinib(XL880)?', 'FORETINIB [INN]', 'Foretinib (USAN/INN)', 'Foretinib [USAN:INN]', 'FORETINIB [USAN]', 'Foretinib (XL-880)', 'FORETINIB [WHO-DD]', 'UNII-81FH7VK1C4', 'MLS006010302', 'SCHEMBL371804', 'GTPL5679', 'CHEMBL1230609', 'CHEBI:91418', 'DTXSID20918193', 'EX-A050', 'CXQHYVUVSFXTMY-UHFFFAOYSA-N', 'BCPP000236', 'HMS3295K13', 'HMS3654G04', 'BCP02231', 'BDBM50399540', 'GSK 1363089G', 'MFCD16038048', 'NSC755775', 'NSC800101', 's1111', 'Foretinib,XL880, GSK1363089', 'AKOS015904319', 'BCP9000675', 'CCG-270292', 'CS-0153', 'DB12307', 'NSC-755775', 'NSC-800101', 'PB27007', 'SB20469', 'Foretinib (GSK1363089, XL880)', 'NCGC00263104-01', 'NCGC00263104-10', 'AC-25081', 'AS-16268', 'HY-10338', 'SMR003599144', 'NS00072564', 'SW219390-1', 'A25642', 'D09618', 'J-523004', 'Q5469311', 'BRD-K03449891-001-01-1', ""1,1-CYCLOPROPANEDICARBOXAMIDE, N-(3-FLUORO-4-((6-METHOXY-7-(3-(4- MORPHOLINYL)PROPOXY)-4-QUINOLINYL)OXY)PHENYL)-N'-(4-FLUOROPHENYL)-"", ""1,1-Cyclopropanedicarboxamide, N-(3-fluoro-4-((6-methoxy-7-(3-(4-morpholinyl)propoxy)-4-quinolinyl)oxy)phenyl)-N'-(4-fluorophenyl)-"", ""1-N'-[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""GSK1363089;EXEL-2880;Foretinib;N-[3-Fluoro-4-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinolinyl]oxy]phenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide;Foretinib"", ""N-(3-FLUORO-4-((6-METHOXY-7-(3-(MORPHOLIN-4-YL)PROPOXY)QUINOLIN-4-YL)OXY) PHENYL)-N'-(4-FLUOROPHENYL)CYCLOPROPANE-1,1-DICARBOXAMIDE"", 'N-(4-(7-(3-MORPHOLINOPROPOXY)-6-METHOXYQUINOLIN-4-YLOXY)-3-FLUOROPHENYL)-N-(4-FLUOROPHENYL)CYCLOPROPANE-1,1-DICARBOXAMIDE', ""N-[3-fluoro-4-({6-(methyloxy)-7-[(3-morpholin 4-ylpropyl)oxy]quinolin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Foretinib - GSK1363089', 'EC-000.2326', 'XL880; GSK1363089; GSK089; EXEL-2880', 'Foretinib', 'Foretinib', '849217-64-7']"	632.244641	2.7331200000000004	both	mcebio	pluskal_mce_1D1_L4_id
FELYAZAWTURXNF-KWJIWYEDSA-N	FELYAZAWTURXNF	COC1CCC(OC2CC(C3(C)CCC4(CC(O)C(C)C(C(C)C=C(C)C(=O)C(C)CC(C)C(=O)O)O4)O3)OC3(OC(C4OC(O)(CO)C(C)CC4C)CC3C)C2C)OC1C	CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C	Dianemycin	"['Dianemycin', '35865-33-9', ""(2S,4R,8S,E)-8-((2S,2'R,4'S,5R,5'S,7R,7'R,8R,9S,9'S,10'R)-9-Hydroxy-2'-((2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)-9'-(((2S,5S,6R)-5-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2,4',8,10'-tetramethyl-1,1',6,6'-tetrao"", 'Nanchangmycin (free acid)', 'CHEMBL4562316', 'SCHEMBL22604616', 'DTXSID501318435', 'AKOS040759430', 'HY-100528A', 'MS-31602', 'CS-0043615', '(E,2S,4R,8S)-8-[(2S,5R,7S,8R,9R)-7-hydroxy-2-[(2R,4S,5S,7R,9S,10R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid', 'Nanchangmycin', 'Dianemycin', 'Dianemycin', '35865-33-9']"	866.539157	6.149600000000007	both	mcebio	pluskal_mce_1D1_L4_id
IBAKVEUZKHOWNG-UHFFFAOYSA-N	IBAKVEUZKHOWNG	Nc1cc2c(NCCc3ccc(Oc4ccccc4)cc3)ncnc2cc1	Nc1cc2c(NCCc3ccc(Oc4ccccc4)cc3)ncnc2cc1	545380-34-5	['545380-34-5', '6-Amino-4-(4-phenoxyphenylethylamino)quinazoline', 'QNZ', 'EVP4593', 'QNZ (EVP4593)', 'N4-(4-phenoxyphenethyl)quinazoline-4,6-diamine', 'NF-kB activation inhibitor', 'EVP-4593', '4-N-[2-(4-phenoxyphenyl)ethyl]quinazoline-4,6-diamine', 'N4-[2-(4-phenoxyphenyl)ethyl]quinazoline-4,6-diamine', 'EVP 4593', 'AG-F-89549', 'Curator_000005', '6-amino-4-(4-phenoxyphenylethylamino) quinazoline', 'SCHEMBL157421', 'CHEMBL522502', 'GTPL6012', 'QNZ(EVP4593)', '4,6-Quinazolinediamine, N4-[2-(4-phenoxyphenyl)ethyl]-', 'DTXSID00333507', 'EX-A182', 'HMS3229K22', 'HMS3402B14', 'HMS3649N20', 'HMS3652J12', 'HMS3674K05', 'HMS3748A11', 'HMS3886M05', 'AMY24212', 'BCP07901', '5?-Dihydro Testosterone Undecanoate', 'MFCD06411436', 's4902', 'AKOS022175523', 'CCG-206870', 'CS-1515', 'AC-32085', 'AS-67689', 'DA-42127', 'HY-13812', 'EVP4593, >=98% (HPLC)', 'Q0109', 'SW220245-1', 'F17390', 'SR-01000946744', 'CU-00000000003-1', 'SR-01000946744-1', 'Q27087912', 'N~4~-[2-(4-Phenoxyphenyl)ethyl]quinazoline-4,6-diamine', 'N4-[2-(4-phenoxyphenyl)ethyl]-4,6-quinazolinediamine;CAY10470', 'CAY10470', 'FT-0661997', '6-Amino-4-[2-(4-phenoxyphenyl)ethylamino]quinazoline', '545380-34-5', 'QNZ', '545380-34-5']	356.163711	2.4897300000000007	both	mcebio	pluskal_mce_1D1_L4_id
WSVAMWHCPDAWFM-UHFFFAOYSA-N	WSVAMWHCPDAWFM	CCCCCC1CC1CC1CC1CCCCCCCC(=O)OC	CCCCCC1CC1CC1CC1CCCCCCCC(=O)OC	DCPLA-ME	['DCPLA-ME', '56687-67-3', 'methyl 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanoate', '2-[(2-Pentylcyclopropyl)methyl]cyclopropaneoctanoic acid methyl ester', 'Methyl 8-(2-((2-pentylcyclopropyl)methyl)cyclopropyl)octanoate', 'DCPLA methyl ester', 'Cyclopropaneoctanoic acid, 2-[(2-pentylcyclopropyl)methyl]-, methyl ester', 'Methyl 8-(2-[(2-pentylcyclopropyl)methyl]cyclopropyl)octanoate #', 'SCHEMBL4813968', 'AKOS040732940', 'HY-108599A', 'MS-24787', 'CS-0103040', '8-(2-((2-pentylcyclopropan-1-yl)methyl)cyclopropyl)octanoic acid methyl ester', 'DCPLA-ME', 'DCPLA-ME', '56687-67-3']	322.28718	6.132700000000006	missing	mcebio	pluskal_mce_1D1_L4_id
MJKCGAHOCZLYDG-UHFFFAOYSA-N	MJKCGAHOCZLYDG	COc1c(OC)cc2c(Nc3ccccc3)ncnc2c1	COc1c(OC)cc2c(Nc3ccccc3)ncnc2c1	21561-09-1	['21561-09-1', 'WHI-P258', '6,7-dimethoxy-N-phenylquinazolin-4-amine', '4-Phenylamino-6,7-dimethoxyquinazoline', 'CHEMBL94191', '4-Quinazolinamine, 6,7-dimethoxy-N-phenyl-', '6,7-dimethoxy-N-phenyl-4-quinazolinamine', 'Oprea1_506594', 'BDBM3530', 'SCHEMBL1257431', 'WHI-P 258', 'DTXSID80274409', 'HMS1662N04', 'BCP15149', 'EX-A1237', 'WAA56109', 'MFCD01815294', 's6521', 'AKOS002350879', 'HY-108419', '4-(phenyl)-amino-6,7-dimethoxy-quinazoline', 'CS-0028609', '11N-058', 'SR-02000000179', 'SR-02000000179-1', 'N-Phenyl-6,7-dimethoxyquinazoline-4-amine', '21561-09-1', 'WHI-P258', '21561-09-1']	281.116427	1.2761399999999998	both	mcebio	pluskal_mce_1D1_L4_id
PBBRWFOVCUAONR-UHFFFAOYSA-N	PBBRWFOVCUAONR	CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21	CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21	172889-27-9	['172889-27-9', 'pp2', 'PP 2', '1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'AG 1879', '1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine', '4-Amino-5-(4-chlorophenyl)-7-(t-butyl)pyrazolo[3,4-d]pyrimidine', 'AGL 1879', 'PP2 (enzyme inhibitor)', 'Src kinase inhibitor PP2', 'PK8JPC58XB', 'AG-1879', 'CHEMBL406845', 'PP-2', 'CHEBI:78331', 'PP2(AGL 1879)', 'AGL-1879', '1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE', '1qpe', '1H-pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-', '1-tert-Butyl-3-(4-chloro-phenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamine', '4-AMINO-3-(4-CHLOROPHENYL)-1-(T-BUTYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE', '3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '1-tert-Butyl-3-(4-chlorophenyl)pyrazolo(3,4-d)pyrimidin-4-amine', '4-Amino-3-(4-chlorophenyl)-1-(t-butyl)-1H-pyrazolo(3,4-d)pyrimidine', '4few', '1H-Pyrazolo(3,4-d)pyrimidin-4-amine, 3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-', '3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-1h-pyrazolo(3,4-d)pyrimidin-4-amine', 'PBBRWFOVCUAONR-UHFFFAOYSA-N', 'AG1879', 'Kinome_2000', '2zv9', 'BiomolKI_000052', 'UNII-PK8JPC58XB', 'PP 2 (enzyme inhibitor)', 'BiomolKI2_000058', 'cid_4878', 'Oprea1_738267', 'BMK1-F4', 'BSPBio_001118', 'KBioGR_000458', 'KBioSS_000458', 'ksc-8-108', 'MLS000326622', 'SCHEMBL375322', 'GTPL9404', 'KBio2_000458', 'KBio2_003026', 'KBio2_005594', 'KBio3_000855', 'KBio3_000856', 'DTXSID60274447', 'Bio2_000399', 'Bio2_000879', 'HMS1362H19', 'HMS1792H19', 'HMS1990H19', 'HMS2182N11', 'HMS3267H08', 'HMS3403H19', 'HMS3412O04', 'HMS3652L14', 'HMS3676O04', 'HMS3747M11', 'KUC104577N', 'PP2-AG1879', 'AMY14185', 'BCP07605', 'EX-A2140', 'XGA88927', 'BDBM50142887', 'HB1335', 's7008', 'AKOS005078101', 'PP2 (AG 1879)', 'PP2, >=98% (HPLC)', 'AG 1879,AGL 1879', 'CCG-100656', 'CS-1663', 'MB01880', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-', '3-(4-chlorophenyl) 1-(1,1-dimethylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'IDI1_002154', 'QTL1_000068', 'NCGC00163385-01', 'NCGC00163385-02', 'NCGC00163385-03', 'NCGC00163385-04', 'NCGC00163385-14', '11L-313S', 'AC-32818', 'HY-13805', 'SMR000179218', 'FT-0711433', 'NS00068457', 'P2833', 'SW220209-1', 'VU0205247-1', 'C73316', 'K00048', 'PP2 - CAS 172889-27-9', 'J-010858', 'Q7120082', 'BRD-K95785537-001-03-3', 'BRD-K95785537-001-04-1', 'BRD-K95785537-001-10-8', '1-tert-butyl-3-(4-chlorophenyl)pyrazolo[4,5-e]pyrimidin-4-amine', '1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[3,4-d]pyrimidine', '3-(4-chlorophenyl)1-tert-butyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine', '4-amino-5-(4-chlorophenyl)-7-(tert-butyl)pyrazolo[3,4-d]pyrimidine', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-chlorophenyl)-1-(1,1-dimethylethyl)- (9CI)', '3-(4-chlorophenyl)1-(1,1-dimethylethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine', '9-(4-chlorophenyl)-7-tert-butyl-3,5,8-triaza-7-azoniabicyclo[4.3.0]nona-2,4,6,9-tetraen-2-amine', 'C15H16ClN5', 'PP 2 (AG 1879)', 'DB-064881', 'EC-000.2432', '172889-27-9', 'PP2', '172889-27-9']	301.109423	2.2948500000000003	positive	mcebio	pluskal_mce_1D1_L4_id
UTAJHKSGYJSZBR-UHFFFAOYSA-N	UTAJHKSGYJSZBR	COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1	COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1	ML365	['ML365', '947914-18-3', '2-methoxy-N-(3-(3-methylbenzamido)phenyl)benzamide', 'ML-365', '2-methoxy-N-[3-[(3-methylbenzoyl)amino]phenyl]benzamide', 'CHEMBL1081188', '2-Methoxy-N-{3-[(3-methylbenzoyl)amino]phenyl}benzamide', '2-methoxy-N-[3-(3-methylbenzamido)phenyl]benzamide', 'ML 365', 'MLS004829579', 'SCHEMBL19642749', 'C22H20N2O3', 'HMS3741G09', 'KUC108596N', 'BCP17056', 'EX-A1075', 'XMB91418', 'BDBM50312105', 'MFCD09204310', 's6554', 'AKOS000478545', 'KUC108596N-02', 'CS-3355', 'KSC-19-198', 'NCGC00386909-03', 'AC-36093', 'BS-51633', 'HY-12345', 'SMR003532024', 'KSC-396-044-1-P2', 'F17433', 'A917000', 'J-690405', 'Benzamide, 2-methoxy-N-[3-[(3-methylbenzoyl)amino]phenyl]-', 'ML 365;ML-365', 'FT-0700420', 'ML365', 'ML365', '947914-18-3']	360.147393	3.1204600000000013	both	mcebio	pluskal_mce_1D1_L5_id
ZZWJKLGCDHYVMB-BWGXUDETSA-N	ZZWJKLGCDHYVMB	CC(NC(=O)C(C)(F)F)C(Oc1cc2c(cc1)n(-c1cccc(C(=O)NC3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2	C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2c(cc1)n(-c1cccc(C(=O)N[C@@H]3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2	Velsecorat	['Velsecorat', 'AZD7594', '1196509-60-0', 'AZD-7594', '3-(5-((1R,2S)-2-(2,2-difluoropropanamido)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propoxy)-1H-indazol-1-yl)-N-((R)-tetrahydrofuran-3-yl)benzamide', '3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide', '3-{5-[(1R,2S)-2-(2,2-difluoropropanamido)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-1H-indazol-1-yl}-N-[(3R)-oxolan-3-yl]benzamide', 'ZZWJKLGCDHYVMB-BWGXUDETSA-N', '82H', 'AZ13189620', 'Azd 7594', 'GTPL9325', 'SCHEMBL1456757', 'CHEMBL3666807', 'BDBM141372', 'AMY16844', 'EX-A1939', 'AKOS037648545', 'compound 15m [PMID: 28937774]', 'BS-14536', 'HY-111453', 'CS-0040937', 'US8916600, 6', 'AZ13189620AZ13189620', 'Velsecorat', 'AZD7594', '1196509-60-0']	606.228991	2.4803200000000007	both	mcebio	pluskal_mce_1D1_L5_id
WEEYMZOUPNIHLG-UHFFFAOYSA-N	WEEYMZOUPNIHLG	CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1	CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1	6H05	['6H05', '1469338-01-9', '1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide', 'K-Ras inhibitor', 's7330', '6H05 TFA', 'GTPL8023', 'SCHEMBL20381643', 'BCP10872', 'EX-A1787', 'AKOS030526559', 'CS-3429', 'AC-35901', 'HY-12408', '6H05?', 'Q27074012', '1-{2-[(4-chlorophenyl)sulfanyl]acetyl}-N-(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)piperidine-4-carboxamide', '2061344-88-3', '6H05 (TFA)', '6H05 trifluoroacetate', '6H05 (trifluoroacetate)', '1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid', 'HMS3653E14', '1469338-01-9(free base)', 'HY-12408A', 'AKOS026750271', 'CCG-270161', 'CS-3428', 'DA-36141', 'MS-30517', 'FT-0742955', 'SW219399-1', 'A14235', 'F85070', '1-(2-((4-chlorophenyl)thio)acetyl)-n-(2-((2-(dimethylamino)ethyl)dithio)ethyl)-4-piperidinecarboxamide 2,2,2-trifluoroacetate', '6H05', '6H05 (TFA)', '2061344-88-3']	475.118868	3.6218900000000014	both	mcebio	pluskal_mce_1D1_L5_id
RUCYSQLKCYBLDW-UHFFFAOYSA-N	RUCYSQLKCYBLDW	O=C1c2ccccc2C(=O)c2c(-c3cn(C4CCNCC4)nc3)cccc12	O=C1c2ccccc2C(=O)c2c(-c3cn(C4CCNCC4)nc3)cccc12	PDK4-IN-1	['PDK4-IN-1', '2310262-10-1', '1-(1-(Piperidin-4-yl)-1H-pyrazol-4-yl)anthracene-9,10-dione', '1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione', 'CHEMBL4594851', 'AKOS040734265', 'HY-135954', 'CS-0116439', 'EGX', '2310262-11-2', 'PDK4-IN-1 (hydrochloride)', 'CHEMBL4471264', '1-(1-(Piperidin-4-yl)-1H-pyrazol-4-yl)anthracene-9,10-dione hydrochloride', '1-(1-(Piperidin-4-yl)-1H-pyrazol-4-yl)anthracene-9,10-dionehydrochloride', 'PDK4-IN-1 hydrochloride', 'BDBM50508419', 'MFCD32671322', 'HY-135954A', 'BS-48378', 'CS-0116441', 'D81624', '1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione;hydrochloride', 'PDK4-IN-1', 'PDK4-IN-1 (hydrochloride)', '2310262-11-2']	357.147727	2.6511400000000007	positive	mcebio	pluskal_mce_1D1_L5_id
JBPUGFODGPKTDW-SFHVURJKSA-N	JBPUGFODGPKTDW	COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1	COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1	Merimepodib	['Merimepodib', '198821-22-6', 'VX-497', 'MMPD', 'VI-21497', '(S)-tetrahydrofuran-3-yl 3-(3-(3-methoxy-4-(oxazol-5-yl)phenyl)ureido)benzylcarbamate', '2ZL2BA06FU', 'VI-21,497', 'CHEMBL304087', 'VX497', 'Carbamic acid, N-[[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, (3S)-tetrahydro-3-furanyl ester', '(S)-Tetrahydro-3-furyl (m-(3-(3-methoxy-4-(5-oxazolyl)phenyl)ureido)benzyl)carbamate', '[(3S)-tetrahydrofuran-3-yl] N-[[3-[(3-methoxy-4-oxazol-5-yl-phenyl)carbamoylamino]phenyl]methyl]carbamate', 'Carbamic acid, ((3-((((3-methoxy-4-(5-oxazolyl)phenyl)amino)carbonyl)amino)phenyl)methyl)-, (3S)-tetrahydro-3-furanyl ester', 'Vx 497', 'Merimepodib [USAN:INN]', 'UNII-2ZL2BA06FU', 'Merimebodib', '[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate', 'carbamic acid, [[3-[[[[3-methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]-, (3S)-tetrahydro-3-furanyl ester', 'Merimepodib [USAN]', 'MERIMEPODIB [MI]', 'MERIMEPODIB [INN]', 'Merimepodib (USAN/INN)', 'MERIMEPODIB, VI-21497, VX-497', 'MERIMEPODIB [WHO-DD]', 'SCHEMBL329922', 'GTPL10741', 'DTXSID70173639', 'JBPUGFODGPKTDW-SFHVURJKSA-N', 'BCP28336', 'EX-A1201', 'YHA82122', 'BDBM50102249', 'FD5020', 'MFCD09837807', 's6689', 'AKOS027338219', 'DB04862', 'N-3-(3-(3-Methoxy-4-oxazol-5-ylphenyl)ureido)benzylcarbamic acid tetrahydrofuran-3-yl ester', 'NCGC00378589-01', 'AC-35396', 'AS-75124', 'HY-13986', 'NS00069697', 'D04936', 'A919457', 'Q1727082', '(3S)-oxolan-3-yl N-{[3-({[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)phenyl]methyl}carbamate', '[[3-[[[[3-Methoxy-4-(5-oxazolyl)phenyl]amino]carbonyl]amino]phenyl]methyl]carbamic acid (3S)-tetrahydro-3-furanyl ester', '{3-[3-(3-Methoxy-4-oxazol-5-yl-phenyl)-ureido]-benzyl}-carbamic acid (S)-(tetrahydro-furan-3-yl) ester', '{3-[3-(3-Methoxy-4-oxazol-5-yl-phenyl)-ureido]-benzyl}-carbamic acid tetrahydro-furan-3-yl ester', 'N-[3-3-[3-Methoxy-4-(5-oxazolyl)phenyl]ureido]benzyl]carbamic acid tetrahydrofuran-3-(S)-yl ester', 'VX-497; MMPD', 'Merimepodib', 'Merimepodib', '198821-22-6']	452.169584	2.3509400000000005	both	mcebio	pluskal_mce_1D1_L5_id
JJBSGIKIKLMNBG-GKFVBPDJSA-N	JJBSGIKIKLMNBG	CCCCCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)O	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O	BIZ 114	['BIZ 114', '2099120-74-6', 'CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCOC(CC)C(O)=O', '2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]butanoic acid', 'SCHEMBL18944609', 'AKOS040740729', 'MS-26122', 'HY-135808', 'CS-0114219', 'G17318', 'BIZ 114', 'BIZ 114', '2099120-74-6']	376.297745	7.011900000000008	missing	mcebio	pluskal_mce_1D1_L5_id
SDJLVPMBBFRBLL-UHFFFAOYSA-N	SDJLVPMBBFRBLL	CCN(CCCl)Cc1ccccc1Br	CCN(CCCl)Cc1ccccc1Br	DSP 4	['DSP 4', '62078-98-2', 'n-(2-bromobenzyl)-2-chloro-n-ethylethanamine', 'Benzenemethanamine, 2-bromo-N-(2-chloroethyl)-N-ethyl-', 'N-(2-Chloroethyl)-N-ethyl-2-bromobenzylamine', 'PQ1P7JP5C1', '2-Bromo-N-(2-chloroethyl)-N-ethylbenzenemethanamine', 'az-Dsp 4', 'N-(2-Bromobenzyl)-2-chloro-N-ethylethan-1-amine', 'UNII-PQ1P7JP5C1', 'N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine', 'starbld0002529', 'Lopac-C-8417', 'Lopac0_000299', 'SCHEMBL693529', 'CHEMBL1334976', 'DTXSID50211124', 'AKOS009158150', 'CCG-204394', 'SDCCGSBI-0050287.P002', 'NCGC00015276-01', 'NCGC00015276-02', 'NCGC00015276-03', 'NCGC00162121-01', 'NS00075455', 'Q5206163', 'Neurotoxin DSP-4', '40616-75-9', 'DSP-4 (hydrochloride)', 'DSP-4 hydrochloride', 'DSP-4', 'N-(2-Chloroethyl)-N-ethyl-2-bromobenzylamine hydrochloride', 'N-(2-Bromobenzyl)-2-chloro-N-ethylethanamine hydrochloride', 'Neurotoxin DSP 4 (hydrochloride)', 'N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride', '[(2-BROMOPHENYL)METHYL](2-CHLOROETHYL)ETHYLAMINE HYDROCHLORIDE', 'BENZYLAMINE, o-BROMO-N-(2-CHLOROETHYL)-N-ETHYL-, HYDROCHLORIDE', 'EU-0100299', 'MLS000859958', 'SCHEMBL2268042', 'CHEMBL1255650', 'DTXSID601017240', 'N-(2-CHLOROETHYL)-N-ETHYL-2-BROMOBENZYLAMINEHYDROCHLORIDE', 'AKOS024457354', 'LP00299', 'NCGC00093749-01', 'AS-57238', 'SMR000326817', 'HY-103210', 'CS-0025301', 'FT-0726819', 'C 8417', 'D81991', 'EN300-7505278', 'A937278', 'SR-01000075248', 'SR-01000075248-1', 'N-(2-Bromobenzyl)-2-chloro-N-ethylethanaminehydrochloride', 'N-(2-Bromobenzyl)-2-chloro-N-ethylethanamine hydrochloride (1:1)', 'Neurotoxin DSP 4 (hydrochloride)Neurotoxin DSP 4 (hydrochloride)', 'N-(2-Chloroethyl)-N-ethyl-2-bromobenzylamine hydrochloride, >=98%, solid', 'DSP 4', 'DSP-4 (hydrochloride)', '40616-75-9']	275.007639	3.455090000000002	positive	mcebio	pluskal_mce_1D1_L5_id
ZVSFNBNLNLXEFQ-RQZHXJHFSA-N	ZVSFNBNLNLXEFQ	CN(C)CCOc1ccc(C(=C(CCCO)c2ccccc2)c2ccc(O)cc2)cc1	CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1	GSK5182	['GSK5182', '877387-37-6', '(E/Z)-GSK5182', 'GSK 5182', '(Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL', '(Z)-4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-5-hydroxy-2-phenylpent-1-en-1-yl)phenol', '4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol', '4-[(Z)-1-[4-(2-dimethylaminoethoxy)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol', '4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol', 'GSK-5182', '2ewp', '2699724-40-6', 'TXF', 'CHEMBL201013', 'GTPL8908', 'SCHEMBL20534177', 'BDBM22435', 'EX-A2580', 'GSK5182?', 'AKOS040759231', 'AKOS040759377', 'HY-111226A', 'AC-36159', 'MS-27290', 'TS-09709', 'CS-0113537', 'S3449', 'G16644', 'Q27077910', '4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-5-hydroxy-2-phenylpent-1-en-1-yl)phenol', '4-[(z)-1-[4-(2-dimethylaminoethyloxy)phenyl]-hydroxy-2-phenylpent-1-enyl]phenol', 'GSK5182', '(E/Z)-GSK5182', None]	417.230394	3.975250000000004	positive	mcebio	pluskal_mce_1D1_L5_id
SAGZIBJAQGBRQA-UHFFFAOYSA-N	SAGZIBJAQGBRQA	O=C(NC1CCOCC1)c1ccc(-c2nccc(-c3c(-c4ccccn4)[nH]nc3)c2)cc1	O=C(NC1CCOCC1)c1ccc(-c2nccc(-c3c(-c4ccccn4)[nH]nc3)c2)cc1	452342-67-5	['452342-67-5', 'GW788388', '4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)benzamide', 'GW-788388', 'GW 788388', 'N-(oxan-4-yl)-4-{4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]pyridin-2-yl}benzamide', 'CHEMBL202887', '4-[4-[3-(Pyridin-2-yl)-1H-pyrazol-4-yl]pyridin-2-yl]-N-(tetrahydropyran-4-yl)benzamide', 'N14114957J', '4-(4-(3-(Pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)-N-(tetrahydropyran-4-yl)benzamide', 'Benzamide, 4-(4-(3-(2-pyridinyl)-1H-pyrazol-4-yl)-2-pyridinyl)-N-(tetrahydro-2H-pyran-4-yl)-', '4-{4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-pyridin-2-yl}-N-(tetrahydro-2H-pyran-4-yl)benzamide', 'UNII-N14114957J', 'SCHEMBL373524', 'SCHEMBL17926774', 'DTXSID70196444', 'EX-A122', 'HMS3656N21', 'BCP04559', 'BDBM50184872', 'MFCD16038936', 's2750', 'AKOS016005022', 'AKOS026750217', 'N-(oxan-4-yl)-4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzamide', 'BCP9000754', 'CCG-268948', 'CS-0254', 'SB19488', 'NCGC00346679-01', 'NCGC00346679-04', 'NCGC00346679-10', 'AC-31390', 'AS-74347', 'HY-10326', 'BCP0726000062', 'GW788388?', 'SW219194-1', 'A872408', 'Q27284368', 'FT-0700309', '4-[4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]-N-(tetrahydro-2H-pyran-4-yl)-benzamide', '452342-67-5', 'GW788388', '452342-67-5']	425.185175	2.9147300000000005	positive	mcebio	pluskal_mce_1D1_L5_id
HHEAADYXPMHMCT-UHFFFAOYSA-N	HHEAADYXPMHMCT	O=[N+]([O-])c1cc([N+](=O)[O-])c([N]N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([N]N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1	1,1-Diphenyl-2-picrylhydrazyl	['1,1-Diphenyl-2-picrylhydrazyl', 'UNII-DFD3H4VGDH', 'DFD3H4VGDH', '2,2-Diphenyl-1-picrylhydrazyl (free radical)', '1,1-Diphenyl-2-picrylhydrazyl (free radical)', '2,2-Diphenyl-1-(2,4,6-trinitrophenyl)-hydrazyl (DPPH)', 'AMY22321', 'EINECS 217-591-8', 'NSC 12562', 'AKOS015903538', 'AKOS040733020', 'BRN 1846081', 'AI3-61739', 'D0909', 'D4313', '4-15-00-01210 (Beilstein Handbook Reference)', '1,1-DIPHENYL-2-PICRYLHYDRAZYL (FREE RADICAL) [MI]', '2,2-DIPHENYL-1-(2,4,6-TRINITROPHENYL)HYDRAZINYL', '2,2-Diphenyl-1-picrylhydrazyl', '1,1-Diphenyl-2-picrylhydrazyl radical', 'DTXSID90883768', '1898-66-4', 'DPPH', '1,1-Diphenyl-2-picrylhydrazyl', 'DPPH', '1898-66-4']	394.078758	2.11674	negative	mcebio	pluskal_mce_1D1_L5_id
AHOOZADJPNUFOQ-UHFFFAOYSA-N	AHOOZADJPNUFOQ	C#CC(=O)N(c1c(OC)cc(OC)cc1)C(C(=O)NCC(=O)OCC)c1cccs1	C#CC(=O)N(c1c(OC)cc(OC)cc1)C(C(=O)NCC(=O)OCC)c1cccs1	PACMA 31	['PACMA 31', '1401089-31-3', 'N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycylglycineethylester', 'CHEMBL4542919', 'N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycyl-glycine ethyl ester', 'Ethyl 2-(2-(N-(2,4-dimethoxyphenyl)propiolamido)-2-(thiophen-2-yl)acetamido)acetate', 'PACMA31?', 'SCHEMBL14788388', 'BGC08931', 'BDBM50523143', 'NSC826850', 'AKOS025142052', 'NSC-826850', 'NCGC00387461-01', 'PACMA 31, >=98% (HPLC)', 'MS-27651', 'HY-100433', 'CS-0018903', 'G14308', 'ethyl 2-[[2-(2,4-dimethoxy-N-prop-2-ynoylanilino)-2-thiophen-2-ylacetyl]amino]acetate', 'EC-000.2549', 'N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycylglycine ethyl ester', 'PACMA 31', 'PACMA 31', '1401089-31-3']	430.119857	0.7919599999999998	missing	mcebio	pluskal_mce_1D1_L6_id
HTNPEHXGEKVIHG-QCNRFFRDSA-N	HTNPEHXGEKVIHG	CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O	CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O	EIDD 2801	"['EIDD 2801', 'EIDD-2801', 'EIDD2801', 'molnupiravir', '2349386-89-4', '2492423-29-5', 'MK-4482', 'molnupiravirum', 'YA84KI1VEW', 'Eidd 1931-isopropyl ester', 'Molnupiravir [INN]', 'Molnupiravir [USAN]', 'Molnupiravir [WHO-DD]', 'UNII-YA84KI1VEW', ""N4-Hydroxycytidine, 5'-isopropyl ester"", 'EIDD-2801(Molnupiravir)', ""Uridine, 4-oxime, 5'-(2-methylpropanoate), (4Z)-"", '[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate', ""EIDD 1931 5'-isopropylester"", 'CHEBI:180653', 'EIDD-1931 ISOPROPYL ESTER', 'MK4482', ""N(4)-hydroxycytidine 5'-isopropylester"", ""beta-D-N4 Hydroxycytidine-5'-isopropyl ester"", ""beta-D-N(4)-hydroxycytidine-5'-isopropyl ester"", '((2R,3S,4R,5R)-3,4-Dihydroxy-5-((4Z)-4-(hydroxyimino)-2-oxo-3,4- dihydropyrimidin-1(2H)-yl)oxolan-2-yl)methyl 2-methylpropanoate', '((2R,3S,4R,5R)-3,4-Dihydroxy-5-(4-(hydroxyamino)-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', '((2R,3S,4R,5R)-3,4-Dihydroxy-5-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', ""N-hydroxy-5'-O-(2-methylpropanoyl)-3,4-dihydrocytidine"", 'Lagevrio', '((2R,3S,4R,5R)-3,4-dihydroxy-5-((E)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', '((2R,3S,4R,5R)-3,4-Dihydroxy-5-((Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', '[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-4-(hydroxyimino)-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate', '((2R,3S,4R,5R)-3,4-dihydroxy-5-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl 2-methylpropanoate', '{(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl 2-methylpropanoate', 'pro-EIDD-1931', 'MOLNUPIRAVIR [JAN]', 'CHEMBL4650320', 'SCHEMBL23762545', 'SCHEMBL26089644', 'GTPL10737', 'med.21724, Compound 182', 'BDBM429508', 'C13H19N3O7', 'DTXSID501028058', 'Molnupiravir [USAN:INN:WHO-DD]', 'BCP32744', 'EX-A3432', 'MFCD32663515', 's8969', 'WHO 11853', 'AKOS040758956', 'AT13078', 'MK 4482', 'AC-35171', 'AS-84465', 'TS-09789', 'SARS-CoV-2 antiviral agents: molnupiravir', '1ST178990', 'A936190', "".BETA.-D-N4 HYDROXYCYTIDINE-5'-ISOPROPYL ESTER"", ""EIDD 2801; EIDD2801; Uridine, 4-oxime, 5'-(2-methylpropanoate"", '((2R,3S,4R,5R)-3,4-dihydroxy-5-((4Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl)methyl 2-methylpropanoate', '((2r,3s,4r,5r)-3,4-dihydroxy-5-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidine-1(2h)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', '2635324-86-4', 'EIDD-2801; MK-4482', 'EIDD 2801', 'Molnupiravir', '2492423-29-5']"	329.1223	-0.6179199999999998	both	mcebio	pluskal_mce_1D1_L6_id
LTZKEDSUXKTTTC-KXQOOQHDSA-N	LTZKEDSUXKTTTC	c1ccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1	c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1	Deltarasin	['Deltarasin', '1440898-61-2', 'CHEMBL3286929', '1-benzyl-2-[4-[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole', '(S)-1-benzyl-2-(4-(2-(2-phenyl-1H-benzo[d]imidazol-1-yl)-2-(piperidin-4-yl)ethoxy)phenyl)-1H-benzo[d]imidazole', '1440898-82-7', 'SCHEMBL15474539', '1-[(1S)-2-[4-(1-benzyl-1H-1,3-benzodiazol-2-yl)phenoxy]-1-(piperidin-4-yl)ethyl]-2-phenyl-1H-1,3-benzodiazole', 'BCP20971', 'EX-A1042', 'BDBM50019865', 'MFCD26793865', 'NSC779408', 's7224', 'AKOS030526539', 'CCG-270204', 'CS-1611', 'NSC-779408', 'NCGC00378602-10', 'AC-32917', 'HY-15747', 'MS-30649', 'SW219816-1', 'J-690178', '1-BENZYL-2-{4-[(2S)-2-(2-PHENYL-1,3-BENZODIAZOL-1-YL)-2-(PIPERIDIN-4-YL)ETHOXY]PHENYL}-1,3-BENZODIAZOLE', '1-benzyl-2-{4-[(2S)-2-(2-phenyl-1H-1,3-benzodiazol-1-yl)-2-(piperidin-4-yl)ethoxy]phenyl}-1H-1,3-benzodiazole', 'O7T', 'A13722', 'Deltarasin', 'Deltarasin', '1440898-61-2']	603.299811	6.254000000000007	both	mcebio	pluskal_mce_1D1_L6_id
GETAAWDSFUCLBS-UHFFFAOYSA-N	GETAAWDSFUCLBS	Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1	Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1	1415379-56-4	['1415379-56-4', 'T807', 'T-807', '7-(6-fluoropyridin-3-yl)-5h-pyrido[4,3-b]indole', 'FLORTAUCIPIR', 'J09QS3Z3WB', '5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-', '7-(6-Fluoropyridin-3-yl)-5H-pyrido(4,3-b)indole', 'AV1451', '7-(6-fluoranylpyridin-3-yl)-5H-pyrido[4,3-b]indole', '7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole', 'UNII-J09QS3Z3WB', 'S9C', 'Flortaucipir (F-18)', 'CHEMBL3546271', 'SCHEMBL14053964', 'DTXSID701027894', 'BCP24019', 'EX-A8276', 'AKOS032945632', 'AV-1451AV-1451', 'CS-6898', 'DB15033', 'BS-15380', 'HY-101184', 'FT-0699855', 'C72630', 'A910886', '7-(6-Fluoro-3-pyridinyl)-5H-pyrido[4,3-b]indole', 'Q27280989', 'T807(F18); LY 3191748;7-(6-(fluoro-18F)pyridin-3-yl)-5H-pyrido[4,3-b]indole', 'AV-1451', '1415379-56-4', 'T807', '1415379-56-4']	263.085876	2.68034	both	mcebio	pluskal_mce_1D1_L6_id
ZFUDULLGKXSPPH-UHFFFAOYSA-N	ZFUDULLGKXSPPH	CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O	CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O	SKQ-1 ion	['SKQ-1 ion', 'SKQ-1 cation', '207SW1QYQC', 'SKQ-1', 'UNII-207SW1QYQC', '934960-96-0', '(10-(4,5-Dimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)triphenylphosphonium', 'Phosphonium, (10-(4,5-dimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)triphenyl-', 'SCHEMBL3429938', 'CHEMBL4303517', 'Q27896315', '[10-(3,6-Dioxo-4,5-dimethyl-1,4-cyclohexadienyl)decyl]triphenylphosphonium', '934826-68-3', 'Visomitin', 'SKQ1 bromide', 'SKQ1', 'SKQ-1 bromide', 'SKQ1(Visomitin)', '934826-68-3 (bromide)', '(10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl)triphenylphosphonium bromide', '7B14500J3E', '2,3-Dimethyl-5-(10-(triphenyl-L-5-phosphanyl)decyl)-1,4-benzoquinone hydrobromide', 'Phosphonium, (10-(4,5-dimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)triphenyl-, bromide (1:1)', 'Visomitin (SKQ1)', 'SCHEMBL12231062', 'UNII-7B14500J3E', 'BCP15201', 'EX-A2505', 'MFCD29477502', 's9729', 'AKOS037515539', 'CS-8068', 'AC-36103', 'HY-100474', 'D80700', 'plastoquinonyl-decyl-triphenylphosphonium bromide', 'A857620', 'Q27896317', '10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium;bromide', 'SKQ-1;SKQ 1;Visomitin; PDTP; Plastoquinonyl decyltriphenyl phosphonium bromide', 'SKQ-1 ion', 'Visomitin', '934826-68-3']	537.291694	7.90600000000001	positive	mcebio	pluskal_mce_1D1_L6_id
WGNAKZGUSRVWRH-UHFFFAOYSA-N	WGNAKZGUSRVWRH	Cc1ccc(OS(=O)(=O)O)cc1	Cc1ccc(OS(=O)(=O)O)cc1	p-Cresol sulfate	['p-Cresol sulfate', 'p-cresyl sulfate', '3233-58-7', '4-cresol sulfate', '(4-Methylphenyl)oxidanesulfonic acid', '4-Cresol sulphate', 'p-cresylsulfate', 'p-cresyl sulphate', 'p-tolyl hydrogen sulfate', 'para-Cresol sulfate', 'Para-cresol sulphate', 'p-tolyl sulfate', 'p-Cresol sulphate', 'Sulfuric acid, mono(4-methylphenyl) ester', '4-methylphenyl hydrogen sulfate', '(4-methylphenyl) hydrogen sulfate', 'mono(4-methylphenyl) Sulfate', 'Sulfuric acid, mono(p-tolyl) ester', '56M34ZQY1S', 'p-Tolyl sulfate (potassium)', 'UNII-56M34ZQY1S', 'p-cresylsulphate', 'p-cresyl-sulfate', 'p-Cresyl-sulphate', 'CRESYL SULFATE, P-', 'SCHEMBL195721', 'p-Tolyl sulfate (6CI,7CI)', 'p-Tolyl sulphate (6CI,7CI)', 'p- Cresol sulfate ammonium salt', 'CHEMBL4551850', 'CHEBI:82914', 'sulfuric acid mono-p-tolyl ester', 'DTXSID80404921', 'AKOS037652431', 'EP-0022', 'sulfuric acid mono(p-tolyl) ester (8CI)', 'HY-111431', 'CS-0040680', 'NS00126292', 'EN300-245883', 'Q27156456', '6EI', 'FT-0778135', '91978-69-7', 'p-Methylphenyl potassium sulfate', 'Potassium p-Tolyl Sulfate', 'p-Tolyl Sulfate Potassium Salt', 'potassium;(4-methylphenyl) sulfate', 'potassium 4-methylphenyl sulfate', 'p-cresol sulfate potassium', 'p-TolylSulfatePotassiumSalt', 'Potassium p-Cresyl Sulfate', 'p-Cresyl sulfate (potassium)', 'MFCD28100835', 'AKOS025402686', 'HY-111431A', 'AS-58533', 'Sulfuric Acid p-Tolyl Ester Potassium Salt', 'CS-0040681', 'P2091', 'Sulfuric Acid p-Cresyl Ester Potassium Salt', 'EN300-245072', 'T73070', 'Z2235333607', 'p-Cresol sulfate', 'p-Methylphenyl potassium sulfate', '91978-69-7']	188.01433	0.6595	missing	mcebio	pluskal_mce_1D1_L6_id
KPQQGHGDBBJGFA-QNGWXLTQSA-N	KPQQGHGDBBJGFA	CSC1(C(=O)Nc2cc3c(cc2)[nH]nc3-c2cnc(OC(C)C)cc2)CCN(CC(=O)N2CC=C(c3ccc(-c4nn(C)cn4)cc3)CC2)C1	CS[C@@]1(C(=O)Nc2cc3c(cc2)[nH]nc3-c2cnc(OC(C)C)cc2)CCN(CC(=O)N2CC=C(c3ccc(-c4nn(C)cn4)cc3)CC2)C1	MK-8353	['MK-8353', '1184173-73-6', 'SCH900353', 'MK8353', 'SCH-900353', 'CHEMBL4213970', '(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxypyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide', 'MK 8353', '(S)-N-(3-(6-isopropoxypyridin-3-yl)-1H-indazol-5-yl)-1-(2-(4-(4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl)-3-(methylthio)pyrrolidine-3-carboxamide', '(S)-N-(3-(6-isopropoxypyridin-3-yl)-1H-indazol-5-yl)-1-(2-(4-(4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)-5,6-dihydropyridin-1(2H)-yl)-2-oxoethyl)-3-(methylthio)pyrrolidine-3-carboxamide', '(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide', 'GTPL9974', 'SCHEMBL10236331', 'CHEBI:167664', 'EX-A3191', 'BDBM50458803', 'NSC818002', 's8701', 'ZB1630', 'AKOS037648529', 'NSC-818002', 'MK-8353;SCH900353', 'AC-35897', 'BS-14448', 'HY-111407', 'CS-0040548', 'MK-8353 (SCH900353)', 'MK-8353(SCH900353)?', 'D80532', '(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-{3-[6-(propan-2-yloxy)pyridin-3-yl]-1H-indazol-5-yl}pyrrolidine-3-carboxamide', 'A16838', 'MK-8353', 'MK-8353', '1184173-73-6']	691.305307	3.1833100000000014	both	mcebio	pluskal_mce_1D1_L6_id
VFBGXTUGODTSPK-BAQGIRSFSA-N	VFBGXTUGODTSPK	O=C1Nc2c(C1=Cc1cnc[nH]1)c1c(cc2)ncs1	O=C1Nc2c(/C1=C/c1cnc[nH]1)c1c(cc2)ncs1	608512-97-6	['608512-97-6', 'PKR Inhibitor', 'C16 (PKR inhibitor)', '1159885-47-8', 'Imidazolo-oxindole PKR inhibitor C16', 'PKR-IN-C16', 'C16', 'GW-506033X', '8-(1H-IMIDAZOL-4-YLMETHYLENE)-6,8-DIHYDRO-THIAZOLO[5,4-E]INDOL-7-ONE', 'C9Q75QZK84', 'CHEMBL235641', '(8Z)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one', '(Z)-8-((1H-Imidazol-4-yl)methylene)-6H-thiazolo[5,4-e]indol-7(8H)-one', '6,8-Dihydro-8-(1H-imidazol-5-ylmethylene)-7H-pyrrolo[2,3-g]benzothiazol-7-one', '8-((1H-Imidazol-4-yl)methylene)-6,8-dihydro-7H-thiazolo[5,4-e]indol-7-one', 'C-16', 'AC1O5VPR', '(8Z)-8-(1H-Imidazol-5-ylmethylidene)-6H,7H,8H-(1,3)thiazolo(5,4-E)indol-7-one', '(Z)-8-((1H-Imidazol-4-yl)methylene)-6,8-dihydro-7H-thiazolo[5,4-e]indol-7-one', '6,8-dihydro-8-(1H-imidazol-5-ylmethylene)-7H-pyrrolo(2,3-g)benzothiazol-7-one', '7H-Pyrrolo(2,3-g)benzothiazol-7-one, 6,8-dihydro-8-(1H-imidazol-5-ylmethylene)-', '7H-Pyrrolo(2,3-g)benzothiazol-7-one, 6,8-dihydro-8-(1H-imidazol-5-ylmethylene)-, (8Z)-', 'ASN 11124542', 'MFCD06735404', '(8Z)-8-(1H-imidazol-5-ylmethylidene)-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-7-one', 'UNII-C9Q75QZK84', 'GTPL6026', 'SCHEMBL9886520', 'HMS3229I15', 'BDBM50506912', 'HY-13977A', 's9668', 'AKOS025147356', 'AKOS040742427', 'CCG-206776', 'GW-506033X(PKR Inhibitor C16)?', 'NCGC00387501-01', 'AC-35803', 'WS-03077', 'PKR Inhibitor - CAS 608512-97-6', 'DB-215095', 'CS-0009102', 'E71342', 'Q5007568', 'Imidazolo-oxindole PKR inhibitor C16(PKR Inhibitor)', 'Imidazolo-oxindole PKR inhibitor C16, >=98% (HPLC)', '(8Z)-8-(1H-imidazol-4-ylmethylene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one', '7H-Pyrrolo[2,3-g]benzothiazol-7-one, 6,8-dihydro-8-(1H-imidazol-5-ylmethylene)', '(8Z)-8-[(1H-IMIDAZOL-5-YL)METHYLIDENE]-6H,7H,8H-[1,3]THIAZOLO[5,4-E]INDOL-7-ONE', '608512-97-6', 'PKR-IN-C16', '608512-97-6']	268.041882	1.5936499999999998	both	mcebio	pluskal_mce_1D1_L6_id
IAJBQAYHSQIQRE-UHFFFAOYSA-N	IAJBQAYHSQIQRE	COc1cc(OC)c(OC)cc1C=O	COc1cc(OC)c(OC)cc1C=O	2,4,5-TRIMETHOXYBENZALDEHYDE	['2,4,5-TRIMETHOXYBENZALDEHYDE', '4460-86-0', 'Asaraldehyde', 'Asarylaldehyde', 'Asaronaldehyde', 'Azarylaldehyde', 'Gazarin', '3,4,6-Trimethoxybenzaldehyde', 'Benzaldehyde, 2,4,5-trimethoxy-', '14374-62-0', 'NSC 89299', 'NCI-C61632', 'MFCD00003312', '2,4,5-trimethoxy-benzaldehyde', 'NDU8J2Q00D', '2,4,5-trimethoxylbenzaldehyde', '2,4,5-Trimethoxy benzaldehyde', 'DTXSID1022217', 'NSC-89299', 'NCGC00091253-05', 'SMR000112148', 'CCRIS 1296', 'HSDB 4502', 'EINECS 224-713-3', 'UNII-NDU8J2Q00D', 'BRN 1951403', 'AI3-36671', 'Acrolein(Propenal)', 'Spectrum_000818', 'Spectrum2_000386', 'Spectrum3_000170', 'Spectrum4_001759', 'Spectrum5_000618', '2,5-Trimethoxybenzaldehyde', '3,6-Trimethoxybenzaldehyde', 'Asaraldehyde (Asaronaldehyde)', 'BSPBio_001639', 'KBioGR_002238', 'KBioSS_001298', 'SPECTRUM200208', '4-08-00-02715 (Beilstein Handbook Reference)', 'MLS002473312', 'MLS002695891', 'MLS006011864', '2,4,5-Trimethoxybenzaldheyde', 'SCHEMBL333451', 'SPBio_000571', '2,4,5-Trimethoxy-benzaldehyd', '3,4, 6-Trimethoxybenzaldehyde', 'DTXCID702217', 'CHEMBL1164301', '2,4,5-tri-methoxy benzaldehyde', 'KBio2_001298', 'KBio2_003866', 'KBio2_006434', 'KBio3_001139', 'CHEBI:113543', 'Asarylaldehyde, analytical standard', 'BCPP000436', 'HMS1922P08', 'HMS2268O16', 'HMS3656M12', 'HMS3884N06', 'BCP02914', 'NSC89299', 'Tox21_400070', 'BBL011033', 'CCG-38657', 'CK2093', 's2531', 'STK802187', '2,4,5-Trimethoxybenzaldehyde, 98%', 'AKOS000119399', 'AC-4247', 'BCP9000230', 'CS-6035', 'PS-6109', 'SDCCGMLS-0066425.P001', 'NCGC00091253-01', 'NCGC00091253-02', 'NCGC00091253-03', 'NCGC00091253-04', 'NCGC00091253-06', 'NCGC00091253-07', 'TRIMETHOXYBENZALDEHYDE, 2,4,5-', 'SY015794', '2,4,5-Trimethoxybenzaldehyde, 9CI, 8CI', 'BCP0726000304', 'CAS-4460-86-0', 'DB-051236', 'HY-100580', '2,4,5-TRIMETHOXYBENZALDEHYDE [HSDB]', 'NS00015122', 'SW219241-1', 'T1172', 'EN300-20248', 'A26620', 'AP-065/41884113', 'SR-05000002433', 'Q-100162', 'SR-05000002433-1', 'BRD-K88219015-001-02-5', 'BRD-K88219015-001-05-8', 'Q27194435', 'F2190-0582', 'Z104477478', '2,4,5-Trimethoxybenzaldehyde, Vetec(TM) reagent grade, 98%', 'InChI=1/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H', 'FT-0609813', 'Asaraldehyde - Asaronaldehyde', 'Asaronaldehyde; Asaraldehyde; 2,4,5-trimethoxy-Benzaldehyde', '2,4,5-TRIMETHOXYBENZALDEHYDE', 'Asaraldehyde', '4460-86-0']	196.073559	0.0829599999999999	missing	mcebio	pluskal_mce_1D1_L6_id
RIJLVEAXPNLDTC-UHFFFAOYSA-N	RIJLVEAXPNLDTC	O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1	O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1	1206101-20-3	['1206101-20-3', 'Filgotinib', 'GLPG0634', '1206161-97-8', 'GLPG-0634', 'N-(5-(4-((1,1-dioxidothiomorpholino)methyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide', 'Filgotinib (GLPG0634)', 'N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'Filgotinib(GLPG0634)', 'GS-6034 FREE BASE', '3XVL385Q0M', 'G146034', 'G-146034', 'N-[5-[4-[(1,1-Dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'Jyseleca', 'Filgotinib [INN]', 'N-(5-(4-((1,1-dioxidothiomorpholino)methyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide.', 'Filgotinib [USAN:INN]', 'UNII-3XVL385Q0M', 'GPLG0634', 'GLPG 0634', 'N-(5-{4-[(1,1-Dioxidothiomorpholin-4-Yl)methyl]phenyl}[1,2,4]triazolo[1,5-A]pyridin-2-Yl)cyclopropanecarboxamide', 'Filgotinib (USAN/INN)', 'FILGOTINIB [USAN]', 'Filgotinib; GPLG0634', 'Filgotinib(GLPG0634)?', 'FILGOTINIB [WHO-DD]', 'SCHEMBL253559', 'Filgotinib pound GLPG0643)', 'GTPL7913', 'CHEMBL3301607', 'AMY3802', 'DTXSID80152935', 'EX-A741', 'BDBM103727', 'HMS3653P15', 'HMS3673E07', 'BCP08496', 'MFCD20527867', 'NSC800100', 's7605', 'AKOS025291103', 'CCG-268951', 'DB14845', 'NSC-800100', 'SB16799', 'NCGC00345855-01', 'NCGC00345855-07', 'AS-16295', 'BF159062', 'HY-18300', 'FT-0700114', 'FT-0761510', 'SW220020-1', 'D10871', 'P12798', 'US8563545, 1', 'EN300-7419864', 'A892158', 'J-690063', 'SYN1158;GLPG 0634; GLPG-0634; Filgotinib', 'Q19904163', 'Z2037280227', 'CYCLOPROPANECARBOXAMIDE, N-(5-(4-((1,1-DIOXIDO-4-THIOMORPHOLINYL)METHYL)PHENYL)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-2-YL)-', 'GLPG0634;N-[5-[4-[(1,1-Dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'N-(5-(4-((1,1-OXO-.LAMBDA.6-THIOMORPHOLIN-4-YL)METHYL)PHENYL((1,2,4)TRIAZOLO(1,5-A)PYRIDIN-2-YL)CYCLOPROPANECARBOXAMIDE', 'N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide', 'N-[5-[4-[(6-Cyano-3-pyridinyl)methoxy]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl] cyclopropanecarboxa', 'DA-33603', 'DA-33604', 'A14232', 'GLPG0634 analog', '1206101-20-3', 'GLPG0634 analog', '1206101-20-3']	425.152161	0.9456500000000004	missing	mcebio	pluskal_mce_1D1_L6_id
MRPGRAKIAJJGMM-GXTWGEPZSA-N	MRPGRAKIAJJGMM	CN1CCC(c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)C1CO	CN1CC[C@H](c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)[C@H]1CO	(2S,3R)-Voruciclib	['(2S,3R)-Voruciclib', '1253731-24-6', 'SCHEMBL2446324', 'HY-12422C', 'AKOS040732280', 'CS-0113533', '(2S,3R)-Voruciclib (hydrochloride)', 'SCHEMBL2441386', 'HY-12422B', 'MS-29402', 'CS-0103033', '(2S,3R)-Voruciclib hydrochloride (1253731-24-6 free base)', '1000023-04-0', '(2S,3R)-Voruciclib', '(2S,3R)-Voruciclib (hydrochloride)', '1000023-04-0']	469.090385	3.380610000000003	both	mcebio	pluskal_mce_1D1_L7_id
BTYYWOYVBXILOJ-UHFFFAOYSA-N	BTYYWOYVBXILOJ	CC#CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1	CC#CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1	cl-387785	['cl-387785', '194423-06-8', 'EKI-785', 'N-(4-((3-bromophenyl)amino)quinazolin-6-yl)but-2-ynamide', 'CL-387,785', 'CL-387785 (EKI-785)', 'N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamide', 'EKB-785', 'WAY-EKI-785', 'CL-387785(EKI785; WAY-EKI 785)', 'N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide', 'CHEMBL91867', 'CL 387785', 'B4W27J1Z8B', '2-Butynamide, N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-', 'CHEBI:90180', 'N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide', '2-Butynamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-', 'N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide', 'N-[4-[(3-bromophenyl)amino]-6-quinazolinyl)-2-butynamide', 'N-[4-[(3-Bromophenyl)amino]quinazolin-6-yl]but-2-ynamide', 'N-{4-[(3-bromophenyl)amino]-6-quinazolinyl}-2-butynamide', 'UNII-B4W27J1Z8B', '4-anilinoquinazoline deriv. 1', 'EKI 785', 'CL-387', 'SCHEMBL412104', 'BDBM4566', 'EX-A578', 'BTYYWOYVBXILOJ-UHFFFAOYSA-N', 'DTXSID401236539', 'BCP10214', 'HSCI1_000126', 'MFCD02179194', 's7557', 'AKOS026674120', 'CCG-268418', 'CS-3291', 'SB19359', 'NCGC00386435-04', 'NCGC00481562-01', 'AC-33038', 'AS-16651', 'CL-38875', 'HY-10325', 'C3575', 'J-690255', 'BRD-K65674950-001-01-7', 'Q27162381', 'CL-387,785 - CAS 194423-06-8', 'N-{4-[(m-bromophenyl)amino]-6-quinazolinyl}-2-butynamide', 'N-{4-[(m-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide', '253310-44-0', 'WAY-EKI 785', 'CL387785', 'FT-0700252', 'A13146', '2-Butynamide,N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-', 'EKI-785; WAY-EKI 785', 'cl-387785', 'CL-387785', '194423-06-8']	380.027273	2.52745	both	mcebio	pluskal_mce_1D1_L7_id
KDKUVYLMPJIGKA-UHFFFAOYSA-N	KDKUVYLMPJIGKA	Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F	Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F	JNJ-7706621	['JNJ-7706621', '443797-96-4', 'JNJ7706621', '4-((5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide', '4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide', '4-[[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]benzenesulfonamide', '4-({5-Amino-1-[(2,6-Difluorophenyl)carbonyl]-1h-1,2,4-Triazol-3-Yl}amino)benzenesulfonamide', 'JNJ-770662', 'RWJ-387252', 'Aurora Kinase/Cdk Inhibitor', '74GK72DON8', 'CHEMBL191003', 'JNJ 7706621', '4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzenesulfonamide', 'Benzenesulfonamide, 4-((5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)-', '1H-1,2,4-Triazole-3,5-diamine, N3-(4-(aminosulfonyl)phenyl)-1-(2,6-difluorobenzoyl)- 4-((5-amino-1-(2,6-difluorobenzoyl)-1H-(1,2,4)triazol-3-yl)amino)benzenesulfonamide', '4-{[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino}benzenesulfonamide', 'UNII-74GK72DON8', '3ama', '4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide', 'KDKUVYLMPJIGKA-UHFFFAOYSA-N', 'SKE', 'Kinome_3748', 'MLS006011037', 'BDBM6866', 'GTPL5932', 'SCHEMBL1060773', 'CHEBI:94506', 'cid_5330790', 'DTXSID40416207', 'BCPP000198', 'HMS3244O15', 'HMS3244O16', 'HMS3244P15', 'HMS3654J07', 'BCP01836', 'EX-A1979', 's1249', 'AKOS016009412', 'BCP9000805', 'CCG-264878', 'CS-0179', 'SB19461', 'NCGC00263151-01', 'NCGC00263151-08', 'AC-32855', 'AS-16208', 'HY-10329', 'JNJ-7706621?', 'SMR004702830', 'SW219396-1', 'A19402', 'C75199', 'JNJ-7706621,JNJ7706621', 'J-513580', 'BRD-K11636097-001-01-5', 'Q27074622', '4-[[5-amino-1-(2,6-difluorobenzoyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide', '4-[5-amino-1-(2,6-difluorobenzoyl)-1H-[1,2,4]triazol-3-ylamino]-benzenesulfonamide', '4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzene-1-sulfonamide', 'FT-0706504', 'JNJ-7706621', 'JNJ-7706621', '443797-96-4']	394.065966	-0.0865499999999996	both	mcebio	pluskal_mce_1D1_L7_id
XDAOLTSRNUSPPH-XMMPIXPASA-N	XDAOLTSRNUSPPH	CC1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1	C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1	Delamanid	['Delamanid', '681492-22-8', 'OPC-67683', 'deltyba', 'Delamanid (OPC-67683)', 'OPC 67683', '(R)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)phenoxy)methyl)-2,3-dihydroimidazo[2,1-b]oxazole', '8OOT6M1PC7', 'MMV688262', '(2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole', '(2R)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1- yl)phenoxy)methyl)-2,3-dihydroimidazo(2,1-b)oxazole', 'Imidazo(2,1-b)oxazole, 2,3-dihydro-2-methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)-1-piperidinyl)phenoxy)methyl)-, (2R)-', '(2R)-2,3-Dihydro-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl]phenoxy]methyl]imidazo[2,1-b]oxazole', '(2R)-2-Methyl-6-nitro-2-[(4-{4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl}phenoxy)methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole', '(R)-2-methyl-6-nitro-2-{4-[4-(4-trifluoromethoxyphenoxy)piperidin-1-yl]phenoxymethyl}-2,3-dihydroimidazo[2,1-b]oxazole', 'Delamanid [USAN]', 'UNII-8OOT6M1PC7', '(2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazole', '(R)-2-methyl-6-nitro-2-(4-[4-(4-trifluoromethoxyphenoxy)piperidin-1-yl]phenoxymethyl}-2,3-dihydroimidazo[2,1-b]oxazole', 'Deltyba (TN)', 'DELAMANID [INN]', 'DELAMANID [JAN]', 'DELAMANID [MI]', 'Delamanid (JAN/USAN)', 'DELAMANID [WHO-DD]', 'OPC-67683; Delamanid', 'SCHEMBL57791', 'Delamanid [USAN:INN:JAN]', 'CHEMBL218650', 'GTPL12876', 'DTXSID60218326', 'C25H25F3N4O6', 'CHEBI:134742', 'BCP07838', 'EX-A2414', 'OPC67683', 'BDBM50592580', 'MFCD18251539', 'NSC794689', 's5007', 'AKOS025289781', 'CCG-269934', 'CS-5866', 'DB11637', 'NSC-794689', 'SB14863', 'NCGC00348214-01', 'AC-35849', 'AS-56105', 'Delamanid; OPC 67683; OPC67683', 'HY-10846', 'NS00072495', 'D09785', 'A856044', 'EN300-20602812', 'Q15408413', '(2R)-2-METHYL-6-NITRO-2-((4-(4-(4-(TRIFLUOROMETHOXY)PHENOXY)PIPERIDIN-1-YL)PHENOXY)METHYL)-2,3-DIHYDROIMIDAZO(2,1-B)(1,3)OXAZOLE', '[(2R)-2-methyl-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazol-6-yl]azinic acid', '1-(4-{[(2R)-2-methyl-6-nitro-2H,3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy}phenyl)-4-[4-(trifluoromethoxy)phenoxy]piperidine', '2-Methyl-6-nitro-2-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-2,3-dihydroimidazo[2,1-b]oxazole, (2R)-', '(2R)-2-Methyl-6-nitro-2-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidino]phenoxymethyl]-2,3-dihydroimidazo[2,1-b]oxazole', 'Delamanid', 'Delamanid', '681492-22-8']	534.172619	2.3569400000000007	both	mcebio	pluskal_mce_1D1_L7_id
VEPKQEUBKLEPRA-UHFFFAOYSA-N	VEPKQEUBKLEPRA	O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl	O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl	209410-46-8	['209410-46-8', 'VX-745', 'Neflamapimod', '5-(2,6-Dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6H-pyrimido[1,6-b]pyridazin-6-one', 'VX 745', 'VX745', 'C19H9Cl2F2N3OS', 'VRT-031745', '5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyrimido[1,6-b]pyridazin-6-one', 'Neflamapimod [USAN]', '5-(2,6-dichlorophenyl)-2-(2,4-difluorophenylthio)-6H-pyrimido[1,6-b]pyridazin-6-one', 'VD-31745', 'VD-31,745', 'TYL52QM320', 'CHEBI:90528', '5-(2,6-Dichlorophenyl)-2-[2,4-difluorophenyl)thio]-6H-pyrimido[1,6-b]pyridazin-6-one', 'Neflamapimod (USAN)', '5-(2,6-Dichlorophenyl)-2-((2,4-difluorophenyl)-thio)-6H-pyrimido[1,6-b]pyridazin-6-one', '5-(2,6-Dichlorophenyl)-2-[(2,4-Difluorophenyl)sulfanyl]-6h-Pyrimido[1,6-B]pyridazin-6-One', '6H-Pyrimido[1,6-b]pyridazin-6-one, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-', '5-(2,6-Dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6H-pyrimido(1,6-b)pyridazin-6-one', '5-(2,6-dichlorophenyl)-2-(2,4-difluorophenylsulfanyl)-6h-pyrimido[3,4-b]pyridazin-6-one', '6H-Pyrimido(1,6-b)pyridazin-6-one, 5-(2,6-dichlorophenyl)-2-((2,4-difluorophenyl)thio)-', 'hexadecylacrylate', 'Kinome_3767', 'NEFLAMAPIMOD [INN]', 'UNII-TYL52QM320', 'MLS006010281', 'NEFLAMAPIMOD [WHO-DD]', 'SCHEMBL156367', 'CHEMBL119385', 'GTPL5719', 'BDBM15244', 'cid_3038525', 'DTXSID90175115', 'EX-A854', 'BCPP000015', 'HMS3295M13', 'HMS3654L10', 'HMS3884M17', 'VD-31', 'BCP01837', 'AC-707', 'HB1309', 'MFCD09834070', 'NSC785334', 's1458', 'AKOS005766014', 'AM84727', 'CCG-269082', 'CS-0195', 'DB07138', 'EX-8451', 'NSC-785334', 'SB19425', '5-(2,6-Dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyridazino[6,1-f]pyrimidin-6-one', 'NCGC00241111-01', 'NCGC00241111-02', 'NCGC00241111-12', 'HY-10328', 'SMR004701351', 'VX-745, >=98% (HPLC)', 'FT-0654042', 'NS00070857', 'SW219693-1', 'D10959', '5T-0205', 'A815037', 'J-013730', 'J-516084', 'BRD-K91900765-001-01-9', 'Q27089208', '5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-a]pyridazin-6-one', '5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-6-pyrimido[1,6-b]pyridazinone', '5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]pyrimido[1,6-b]pyridazin-6-one', '5-(2,6-DICHLOROPHENYL)-2-((2,4-DIFLUOROPHENYL)THIO)-6H-PYRIMIDO(1,6-B)PYRIDAZINE-6-ONE', '5-(2,6-dichlorophenyl)-9-(2,4-difluorophenyl)sulfanyl-1,3,10-triazabicyclo[4.4.0]deca-2,5,7,9-tetraen-4-one', '5-[2,6-bis(chloranyl)phenyl]-2-[2,4-bis(fluoranyl)phenyl]sulfanyl-pyrimido[1,6-b]pyridazin-6-one', 'DB-000564', '5-(2,6-Dichloro-phenyl)-2-(2,4-difluoro-phenylsulfanyl)-1,7,8a-triaza-naphthalen-6-one', '209410-46-8', 'Neflamapimod', '209410-46-8']	434.981145	5.582340000000002	positive	mcebio	pluskal_mce_1D1_L7_id
XUMALORDVCFWKV-IBGZPJMESA-N	XUMALORDVCFWKV	CC(NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1	C[C@H](NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1	IPI-549	['IPI-549', '1693758-51-8', 'Eganelisib', 'Eganelisib [USAN]', 'pi3k-gamma Inhibitor IPI-549', 'IPI549', 'FOF5155FMZ', '(S)-2-amino-N-(1-(8-((1-methyl-1H-pyrazol-4-yl)ethynyl)-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl)ethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'CHEMBL3984425', '2-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', '(S)-2-Amino-N-(1-(8-((1-methyl-1H-pyrazol-4-yl)ethynyl)-1-oxo-2-phenyl-1,2- dihydroisoquinolin-3-yl)ethyl)pyrazolo(1,5-a)pyrimidine-3-carboxamide', '2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Pyrazolo(1,5-a)pyrimidine-3-carboxamide, 2-amino-N-((1S)-1-(1,2-dihydro-8-(2-(1-methyl-1H-pyrazol-4-yl)ethynyl)-1-oxo-2-phenyl-3-isoquinolinyl)ethyl)-', 'Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 2-amino-N-[(1S)-1-[1,2-dihydro-8-[2-(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-3-isoquinolinyl]ethyl]-', '2-amino-N-[(1S)-1-{8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'EGANELISIB [INN]', 'UNII-FOF5155FMZ', 'EGANELISIB [WHO-DD]', 'GTPL9563', 'SCHEMBL16629991', 'DTXSID301336580', 'IPI-549(IPI549)', 'AMY16733', 'EX-A1057', 'V7Y', 'BDBM50192880', 'MFCD30533720', 'NSC795067', 'NSC801002', 's8330', 'WHO 11571', 'AKOS030627132', 'CCG-269905', 'CS-6106', 'NSC-795067', 'NSC-801002', 'compound 26 [PMID: 27660692]', 'AC-29898', 'AS-55938', 'HY-100716', '2-Amino-N-((1S)-1-(8-((1-methyl-1H-pyrazol-4-yl)ethynyl)-1-oxo-2-phenyl-1,2-dihydro-3-isoquinolinyl)ethyl)pyrazolo(1,5-a)pyrimidine-3-carboxamide', '2-amino-N-[(1S)-1-{8-[2-(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl- 1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'A16332', 'IPI-549', 'IPI549', '1693758-51-8']	528.202222	2.707700000000001	positive	mcebio	pluskal_mce_1D1_L7_id
RQAQWBFHPMSXKR-UHFFFAOYSA-N	RQAQWBFHPMSXKR	O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O	O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O	Naphthol AS-E phosphate	['Naphthol AS-E phosphate', '18228-17-6', 'Naphtholas-ephosphate', 'KG-501', 'N-(4-Chlorophenyl)-3-(phosphonooxy)naphthalene-2-carboxamide', 'H6R6B93QFC', '3-((4-Chlorophenyl)carbamoyl)naphthalen-2-yl dihydrogen phosphate', 'NSC-746568', '[3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl] dihydrogen phosphate', '3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl dihydrogen phosphate', 'dibenzylterephthalate', 'EINECS 242-106-1', 'KG 501', 'UNII-H6R6B93QFC', 'CHEMBL1234585', 'SCHEMBL11979377', 'DTXSID10171275', 'RQAQWBFHPMSXKR-UHFFFAOYSA-N', 'HMS3886J10', '{3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxyphosphonic acid', 'BCP29194', 'EX-A2026', 'KG-501(Naphthol AS-E phosphate)', 'MFCD00042718', 'NSC746568', 's8409', 'AKOS024375425', 'DB08240', 'Naphthol AS-E phosphate, for histology', 'NSC 746568', 'KG-501 (2-naphthol-AS-E-phosphate)', 'AC-35586', 'HY-103299', 'CS-0027313', 'NS00025998', 'C73512', 'Q27097463', '3-(4-chlorophenylcarbamoyl)naphthalen-2-yl dihydrogen phosphate', 'N3P', 'FT-0712758', 'NASEP', 'N-(4-Chlorophenyl)-3-phosphonooxy-2-naphthalenecarboxamide', 'Naphthol AS-E phosphate', 'KG-501', '18228-17-6']	377.021987	2.890850000000002	both	mcebio	pluskal_mce_1D1_L7_id
SSAMIOWVUGBIJK-KAVGSWPWSA-N	SSAMIOWVUGBIJK	O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CS(=O)(=O)CC1=Cc1ccc([N+](=O)[O-])cc1	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1	108477-18-5	['108477-18-5', 'Ubiquitin Isopeptidase Inhibitor I, G5', 'NSC-144303', 'CHEMBL3410535', '4H-Thiopyran-4-one,tetrahydro-3,5-bis[(4-nitrophenyl)methylene]-1,1-dioxide', 'Tetrahydro-3,5-bis[(4-nitrophenyl)methylene]-4H-thiopyran-4-one 1,1-dioxide', '4H-Thiopyran-4-one,tetrahydro-3,5-bis[(4-nitrophenyl)methylene]-,1,1-dioxide', '3,5-bis((4-Nitrophenyl)methylene)-1,1-dioxide, tetrahydro-4H-thiopyran-4-one', 'EX-A4210', '(3Z,5Z)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one', '3,5-bis(4-nitrobenzylidene)tetrahydro-4h-thiopyran-4-one 1,1-dioxide', 'BDBM50072959', 'AKOS030260720', 'CS-6418', 'G5', 'MS-27168', 'HY-100738', 'G14397', 'J-002154', '3,5-bis((Z)-4-nitrobenzylidene)tetra(hydro)-4H-thiopyran-4-one 1,1-di(oxide)', 'Tetrahydro-3,5-bis[(4-nitrophenyl)methylene]-4H-thiopyran-4-one-1,1-dioxide', 'NSC144303', '108477-18-5', 'Ubiquitin Isopeptidase Inhibitor I, G5', '108477-18-5']	414.052172	2.09686	negative	mcebio	pluskal_mce_1D1_L7_id
TVIVJHZHPKNDAQ-UHFFFAOYSA-N	TVIVJHZHPKNDAQ	O=S(=O)(N=Cc1c(O)ccc2ccccc12)c1cccs1	O=S(=O)(N=Cc1c(O)ccc2ccccc12)c1cccs1	STF-083010	['STF-083010', '307543-71-1', 'STF083010', 'N-[(2-Hydroxy-1-naphthalenyl)methylene]-2-thiophenesulfonamide', 'N-[(2-hydroxynaphthalen-1-yl)methylidene]thiophene-2-sulfonamide', 'N-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]thiophene-2-sulfonamide', '(E)-N-((2-hydroxynaphthalen-1-yl)methylene)thiophene-2-sulfonamide', 'IFLab1_004901', 'CHEMBL1538026', 'DTXSID701177936', 'HMS2427H09', 'BCP16458', 'NCGC00263141-01', 'EU-0079319', 'C74585', 'STF-083010', 'STF-083010', '307543-71-1']	317.018035	2.3611500000000003	missing	mcebio	pluskal_mce_1D1_L7_id
NEMHKCNXXRQYRF-UHFFFAOYSA-N	NEMHKCNXXRQYRF	CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1	CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1	AZD1283	['AZD1283', '919351-41-0', 'AZD-1283', 'AZD 1283', 'CHEMBL2419490', 'ethyl 6-(4-((benzylsulfonyl)carbamoyl)piperidin-1-yl)-5-cyano-2-methylnicotinate', 'KDT372MQ8M', 'Ethyl 6-{4-[(Benzylsulfonyl)carbamoyl]piperidin-1-Yl}-5-Cyano-2-Methylpyridine-3-Carboxylate', 'ethyl 6-(4-((benzylsulfonyl)carbamoyl)piperidin-1-yl)-5-cyano-2-methylnicotinate.', 'ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate', '3-Pyridinecarboxylic acid, 5-cyano-2-methyl-6-(4-((((phenylmethyl)sulfonyl)amino)carbonyl)-1-piperidinyl)-, ethyl ester', '6-(4-{[(Benzylsulfonyl)amino]carbonyl}piperidin-1-yl)-5-cyano-2-methylnicotinic acid ethyl ester', 'ethyl 5-cyano-2-methyl-6-[4-(phenylmethanesulfonylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate', 'Ethyl 5-cyano-2-methyl-6-[4-[[[(phenylmethyl)sulfonyl]amino]carbonyl]-1-piperidinyl]-3-pyridinecarboxylate', '4ntj', 'NEMHKCNXXRQYRF-UHFFFAOYSA-N', '6-(4-(((Benzylsulfonyl)amino)carbonyl)piperidin-1-yl)-5-cyano-2-methylnicotinic acid ethyl ester', '6-[4-[[(Benzylsulfonyl)amino]carbonyl]piperidin-1-yl]-5-cyano-2-methylnicotinic acid ethyl ester', 'Ethyl 5-cyano-2-methyl-6-(4-((((phenylmethyl)sulfonyl)amino)carbonyl)-1-piperidinyl)-3-pyridinecarboxylate', 'UNII-KDT372MQ8M', 'AGN-PC-046SGK', 'GTPL7360', 'SCHEMBL3216200', 'BCP10803', 'EX-A1805', 'BDBM50439277', 'MFCD26395344', 'AKOS030211015', 'CS-3256', 'NCGC00390624-01', 'AC-33709', 'HY-15799', 'MS-28701', 'AZD1283, >=98% (HPLC)', 'Q27074703', '6-(4-{[(benzylsulfonyl)amino]carbonyl}-piperidin-1-yl)-5-cyano-2-methylnicotinic acid ethyl ester', '6-(4{[(benzylsulfonyl)amino]carbonyl}piperidin-1-yl)-5-cyano-2-methylnicotinic acid ethyl ester', 'AZJ', 'ethyl 5-cyano-2-methyl-6-[4-(phenylmethylsulfonylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate', 'AZD1283', 'AZD1283', '919351-41-0']	470.162391	1.70155	both	mcebio	pluskal_mce_1D1_L7_id
DKRSEIPLAZTSFD-LSDHHAIUSA-N	DKRSEIPLAZTSFD	C=CC1CNCCC1CCC(=O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CNCC[C@H]1CCC(=O)c1c2cc(OC)ccc2ncc1	Viquidil	['Viquidil', '84-55-9', '1-(6-Methoxyquinolin-4-yl)-3-((3R,4R)-3-vinylpiperidin-4-yl)propan-1-one', 'LM 192', '48T4S8667S', 'Viquidilum', 'Quinicine', '1-(6-Methoxy-4-quinolyl)-3-(3-vinyl-4-piperidyl)-1-propanone', 'Viquidil [INN:DCF]', 'Viquidilum [INN-Latin]', 'LM-192', 'UNII-48T4S8667S', '3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one', 'EINECS 201-540-1', 'VIQUIDIL [INN]', 'VIQUIDIL [MI]', 'VIQUIDIL [WHO-DD]', 'SCHEMBL148796', 'CHEBI:135385', 'DTXSID401016739', 'MFCD24682725', 'AKOS025404835', 'HY-105559', 'CS-0026241', 'NS00010032', 'F95597', 'Q27259181', '(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-3-vinylpiperidine', '(3R,4R)-4-[3-oxo-3-(6-methoxyquinolin-4-yl)propyl]-3-vinylpiperidine', '1-(6-methoxy-4-quinolyl)-3-[(3R,4R)-3-vinyl-4-piperidyl]propan-1-one', 'Quinotoxine', '52211-63-9', 'Viquidil (hydrochloride)', 'Viquidil hydrochloride', 'Quinotoxine hydrochloride', 'Quinicine hydrochloride', 'Viquidil HCl', '(3R-cis)-1-(6-Methoxy-4-quinolyl)-3-(3-vinyl-4-piperidyl)propan-1-one monohydrochloride', 'U6FXT2V136', '3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride', '1-Propanone, 3-(3-ethenyl-4-piperidinyl)-1-(6-methoxy-4-quinolinyl)-, monohydrochloride, (3R-cis)-', 'EINECS 257-739-9', 'UNII-U6FXT2V136', 'Chinotoxin', 'Permiran', '(3R-cis)-3-(3-Ethenyl-4-piperidinyl)-1-(6-methoxy-4-quinolinyl)-1-propanone hydrochloride', 'SCHEMBL2257768', 'DTXSID30966589', 'VIQUIDIL HYDROCHLORIDE [MI]', 'HY-105559A', 'VIQUIDIL HYDROCHLORIDE [WHO-DD]', 'MS-25714', 'CS-0109500', 'Q27290747', '1-(6-Methoxyquinolin-4-yl)-3-((3R,4R)-3-vinylpiperidin-4-yl)propan-1-one hydrochloride', '1-PROPANONE, 3-((3R,4R)-3-ETHENYL-4-PIPERIDINYL)-1-(6-METHOXY-4-QUINOLINYL)-, MONOHYDROCHLORIDE', '3-(3-Ethenylpiperidin-4-yl)-1-(6-methoxyquinolin-4-yl)propan-1-one--hydrogen chloride (1/1)', 'Quinotoxine (hydrochloride)', 'Viquidil', 'Viquidil (hydrochloride)', '52211-63-9']	324.183778	2.672460000000001	positive	mcebio	pluskal_mce_1D1_L8_id
OORKHRHPVSWORX-UHFFFAOYSA-N	OORKHRHPVSWORX	Cc1nc2c(cc(-n3c(-c4nonc4N)nc4c3ccnc4)cc2)[nH]1	Cc1nc2c(cc(-n3c(-c4nonc4N)nc4c3ccnc4)cc2)[nH]1	AS2863619 (free base)	['AS2863619 (free base)', 'AS2863619 free base', '2241300-50-3', '4-[1-(2-methyl-3H-benzimidazol-5-yl)imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine', '4-(1-(2-Methyl-1H-benzo[d]imidazol-6-yl)-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine', 'SCHEMBL25018657', 'AKOS040732473', 'MS-24997', 'HY-126675', 'CS-0106756', 'AS2863619 (free base)', 'AS2863619 (free base)', '2241300-50-3']	332.113407	0.3752299999999994	both	mcebio	pluskal_mce_1D1_L8_id
JRWKJGIKIBTXMV-AWNIVKPZSA-N	JRWKJGIKIBTXMV	COc1c(OCc2c(C(F)(F)F)cc(C(F)(F)F)cc2)ccc(C=C(C#N)C(=O)O)c1	COc1c(OCc2c(C(F)(F)F)cc(C(F)(F)F)cc2)ccc(/C=C(\C#N)C(=O)O)c1	PROTAC ERRalpha ligand 2	['PROTAC ERRalpha ligand 2', '2306388-57-6', 'PROTAC ERR|A ligand 2', '(E)-3-(4-((2,4-Bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyanoacrylic acid', 'CHEMBL4514580', '(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid', 'PROTAC ERR?? ligand 2', 'PROTAC ERRalpha ligand 2?', 'JRWKJGIKIBTXMV-AWNIVKPZSA-N', 'EX-A5031', 'BDBM50501971', 'MFCD32215326', 'AKOS040758828', 'BS-46924', 'HY-126351', 'CS-0102786', 'D81307', '(E)-3-(4-((2, 4-Bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyanoacrylic acid', 'PROTAC ERRa ligand 2', 'PROTAC ERRα ligand 2', 'PROTAC ERRalpha ligand 2', 'PROTAC ERRα ligand 2', '2306388-57-6']	445.074877	4.159720000000003	negative	mcebio	pluskal_mce_1D1_L8_id
WEQLWGNDNRARGE-DJIMGWMZSA-N	WEQLWGNDNRARGE	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(O)CC21	COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21	85081-18-1	['85081-18-1', 'NBI-98782', '(+)-ALPHA-DIHYDROTETRABENAZINE', 'IFRYDMLSGE', '(+)-Dihydrotetrabenazine', '(+)-Dtbz', '2H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2R,3R,11bR)-', 'UNII-IFRYDMLSGE', '(+)-dihydrotetrabenzaine', 'alpha-dihydrotetrabenazine', 'OHZ3DQX6Q3', '(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol', 'Tetrabenazine metabolite M6', '(+)-(2R,3R,11bR)-Dihydrotetrabenazine', 'CHEMBL576222', 'Dihydrotetrabenazine, (+)-alpha-', 'SD-946', '171598-74-6', 'Trans (2,3)-Dihydrotetrabenazine', 'trans (2,3)-Dihydro Tetrabenazine', '2H-Benzo(a)quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2R,3R,11bR)-rel-', '2R,3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-ol', 'Rel-(2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-ol', 'alpha-Htbn', 'MFCD08061467', '(2R,3R,11BR)-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-3-(2-METHYLPROPYL)-2H-BENZO(A)QUINOLIZIN-2-OL', '(2R,3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benZo[a]quinoliZin-2-ol', '(+/-)-alpha-Htbn', '.ALPHA.-HTBN', 'UNII-OHZ3DQX6Q3', 'SCHEMBL871659', 'WEQLWGNDNRARGE-DJIMGWMZSA-', 'DTXSID30561896', '(+/-)-.ALPHA.-HTBN', 'CHEBI:125495', 'WEQLWGNDNRARGE-DJIMGWMZSA-N', 'AC9494', 'BDBM50301021', 'AKOS015851828', 'CS-1899', '[2R-(2a,3b,11bb)]-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol', 'AC-22624', 'HY-15793', 'WS-01865', 'DIHYDROTETRABENAZINE, (+)-.ALPHA.-', 'A915039', '(+)-DTBZ;(+)--Dihydrotetrabenazine; (+)--DHTBZ', 'BRD-K15241725-001-01-0', 'Q27216116', '(2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol', '(2R,3R,11bR)-9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol', 'InChI=1/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1', 'Hydroxy Tetrabenazine', '(+)-alpha-HTBZ', '(+)-DTBZ; (+)-α-Dihydrotetrabenazine; (+)-α-DHTBZ', '85081-18-1', 'NBI-98782', '85081-18-1']	319.214744	1.9956599999999995	positive	mcebio	pluskal_mce_1D1_L8_id
IVDUVEGCMXCMSO-FQEVSTJZSA-N	IVDUVEGCMXCMSO	Cc1c(NCc2ccc(C(=O)NC(CC3CCCC3)C(=O)NC3CC3)s2)cc(Cl)cn1	Cc1c(NCc2ccc(C(=O)N[C@@H](CC3CCCC3)C(=O)NC3CC3)s2)cc(Cl)cn1	1404456-53-6	['1404456-53-6', 'gsk2830371', 'GSK 2830371', '(S)-5-(((5-Chloro-2-methylpyridin-3-yl)amino)methyl)-N-(3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl)thiophene-2-carboxamide', 'GSK-2830371', '2-Thiophenecarboxamide, 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(1S)-1-(cyclopentylmethyl)-2-(cyclopropylamino)-2-oxoethyl]-', 'CHEMBL3613749', '(2S)-2-[(5-{[(5-CHLORO-2-METHYLPYRIDIN-3-YL)AMINO]METHYL}THIOPHEN-2-YL)FORMAMIDO]-3-CYCLOPENTYL-N-CYCLOPROPYLPROPANAMIDE', '5-[[(5-chloro-2-methylpyridin-3-yl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide', '(S)-5-{[(5-chloro-2-methylpyridin-3-yl)amino]methyl}-N-[3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide', 'SCHEMBL13739288', 'GTPL11103', 'BCP27848', 'EX-A2687', 'BDBM50118478', 's7573', 'AKOS024458513', 'CCG-269347', 'compound 8 [PMID: 24390428]', 'NCGC00378628-07', 'AC-36606', 'AS-16421', 'HY-15832', 'EN300-179507', 'A899200', 'Z1791350440', '(S)-5-((5-chloro-2-methylpyridin-3-ylamino)methyl)-N-(3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl)thiophene-2-carboxamide', '5-[[(5-Chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(1S)-1-(cyclopentylmethyl)-2-(cyclopropylamino)-2-oxoethyl]-2-thiophenecarboxamide', '5-[[(5-Chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(1S)-1-(cyclopentylmethyl)-2-(cycloprpylamino)-2-oxoethyl]-2-thiophenecarboxamide', '1404456-53-6', 'GSK 2830371', '1404456-53-6']	460.169975	4.129580000000003	missing	mcebio	pluskal_mce_1D1_L8_id
ORYDPOVDJJZGHQ-UHFFFAOYSA-N	ORYDPOVDJJZGHQ	Nc1[n+]([O-])c2ccccc2[n+]([O-])n1	Nc1[n+]([O-])c2ccccc2[n+]([O-])n1	TIRAPAZAMINE	['TIRAPAZAMINE', '27314-97-2', '3-Aminobenzo[e][1,2,4]triazine 1,4-dioxide', '1,2,4-Benzotriazin-3-amine, 1,4-dioxide', '3-Amino-1,2,4-benzotriazine 1,4-dioxide', 'Tirazone', 'Win-59075', 'WIN 59075', 'SR 4233', 'SR-4233', '3-Amino-1,2,4-benzotriazine-1,4-dioxide', 'CHEBI:78887', 'SR-259075', 'NSC-130181', 'SR259075', '1UD32YR59G', 'SR259075;SR4233;Win59075', 'Tirapazamine [USAN:INN]', '1,2,4-benzotriazin-3-amine,1,4-dioxide', 'NSC 130181', 'BRN 0179322', 'UNII-1UD32YR59G', 'Win59075', '1,2,4-Benzotriazin-3-amine 1,4-Dioxide', 'SR4233', '4-hydroxy-1-oxido-1,2,4-benzotriazin-1-ium-3-imine', 'TIRAPAZAMINE [MI]', 'Tirapazamine (USAN/INN)', 'TIRAPAZAMINE [INN]', 'TIRAPAZAMINE [USAN]', 'SCHEMBL4048', 'SCHEMBL4049', '1,2,4-Benzotriazine, 3-amino-, 1,4-dioxide', 'TIRAPAZAMINE [MART.]', '4-26-00-01120 (Beilstein Handbook Reference)', 'CHEMBL50882', 'SCHEMBL872285', 'TIRAPAZAMINE [WHO-DD]', 'Tirapazamine, >=98% (HPLC)', 'ORYDPOVDJJZGHQ-UHFFFAOYSA-N', 'AMY38675', 'BCP03663', 'EX-A2967', 'BDBM50226806', 'MFCD00132954', 'AKOS006271584', 'AKOS037645846', 'DB04858', 'NCGC00390788-04', 'AC-31305', 'AS-64112', 'HY-13767', 'BCP0726000167', 'FT-0661586', 'NS00068690', 'T3823', '3-Aminobenzo[e][1,2,4]triazine1,4-dioxide', 'D06167', 'T72208', 'J-016728', 'Q3529346', '1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine', '4-hydroxy-3-imino-3,4-dihydro-1,2,4-benzotriazin-1-ium-1-olate', '3-AMINO-1,2,4-BENZOTRIAZINE-1,4-DIIUM-1,4-BIS(OLATE)', 'SR259075; SR4233; Win59075', 'TIRAPAZAMINE', 'Tirapazamine', '27314-97-2']	178.049075	-1.7252299999999996	positive	mcebio	pluskal_mce_1D1_L8_id
QSPOQCXMGPDIHI-UHFFFAOYSA-N	QSPOQCXMGPDIHI	CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1	CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1	Motolimod	['Motolimod', '926927-61-9', 'VTX-2337', 'Motolimod (VTX-2337)', 'VTX-378', 'VTX 2337', '2-Amino-N,N-dipropyl-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepine-4-carboxamide', 'WP6PY72ZH3', 'MFCD28044318', '2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide', '3H-1-Benzazepine-4-carboxamide, 2-amino-n,N-dipropyl-8-(4-(1-pyrrolidinylcarbonyl)phenyl)-', 'Motolimod [USAN:INN]', 'UNII-WP6PY72ZH3', '2-Amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-benzo[b]azepine-4-carboxamide', 'MOTOLIMOD [INN]', 'Motolimod (USAN/INN)', 'MOTOLIMOD [USAN]', 'MOTOLIMOD [WHO-DD]', 'SCHEMBL254984', 'GTPL9026', 'CHEMBL3301618', 'DTXSID10239107', 'BCP16667', 'BMB92761', 'EX-A1102', 'BDBM50559854', 'NSC777447', 's7161', 'AKOS025289797', 'CCG-269323', 'DB12303', 'NSC-777447', 'SB16930', 'AC-32660', 'AS-74258', 'HY-13773', 'SY122070', 'NS00072132', 'D10716', 'A857320', 'Q27087722', '2-Amino-N,N-dipropyl-8-[4-(1-pyrrolidinylcarbonyl)phenyl]-3H-1-benzazepine-4-carboxamide', '(1e,4e)-2-amino-n,n-dipropyl-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3h-benzo[b]azepine-4-carboxamide', '2-amino-N,N-dipropyl-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepine-4-carboxamide;Motolimod', 'J3.657.311B', 'VTX-2337; VTX-378', 'Motolimod', 'Motolimod', '926927-61-9']	458.268176	4.143950000000003	positive	mcebio	pluskal_mce_1D1_L8_id
MJIHNNLFOKEZEW-RUZDIDTESA-N	MJIHNNLFOKEZEW	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1	dexlansoprazole	['dexlansoprazole', '(R)-Lansoprazole', '138530-94-6', 'Kapidex', 'R-(+)-LANSOPRAZOLE', 'dexilant', 'Dexilant Solutab', 'r-lansoprazole', 'Lansoprazole r-form', 'TAK 390', 'TAK-390', 'Lansoprazole, (r)-', 'T 168390', 'UNII-UYE4T5I70X', '(+)-lansoprazol', 'UYE4T5I70X', 'NSC-758710', 'T-168390', '(R)-2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '2-((R)-((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', 'NSC 758710', '1H-Benzimidazole, 2-((R)-((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-', 'TAK-390MR', 'DEXLANSOPRAZOLE (MART.)', 'DEXLANSOPRAZOLE [MART.]', '(+)-2-((R)-((3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-2-YL)METHYL)SULFINYL)-1H-BENZIMIDAZOLE', 'Dexlansoprazole [USAN]', 'dexlansoprazol', 'Dexlansoprazole (INN/USAN)', 'Dexlansoprazole [USAN:INN]', 'dexlansoprazolum', 'R Lansoprazole', '2-[(R)-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', 'Dexilant (TN)', '(+)-2-((R)-{(3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl}sulfinyl)-1H-benzimidazole', 'R-Isomer Lansoprazole', 'Lansoprazole, R Isomer', 'Lansoprazole, R-Isomer', 'dexlansoprazole|lansoprazole', 'Dexlansoprazoledelayed release', 'SCHEMBL44975', 'DEXLANSOPRAZOLE [INN]', 'DEXLANSOPRAZOLE [VANDF]', 'GTPL5487', 'CHEMBL1201863', 'DEXLANSOPRAZOLE [WHO-DD]', 'A02BC06', 'LANSOPRAZOLE R-FORM [MI]', '2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', 'CHEBI:135931', 'HMS3652C14', 'AMY25226', 'BDBM50247930', 'DEXLANSOPRAZOLE [ORANGE BOOK]', 'HY-13662B', 'MFCD13196699', 's4099', 'AKOS025290765', 'CCG-213301', 'DB05351', 'PB33188', '2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole', 'NCGC00386267-03', 'AC-26449', 'AS-18086', 'SW219466-1', 'D08903', 'AB01563023_01', 'AB01563023_02', 'Q5268339', '(R)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', '(R)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]benzimidazole', '(R)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole', '(R)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]benzimidazole', '(R)-(+)2-([3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl)-1H-benzimidazole', '2-[(R)-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methane}sulfinyl]-1H-1,3-benzodiazole', '(r)-(+)-lansoprazole', '1H-Benzimidazole, 2-[(R)-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-', 'dexlansoprazole', '(R)-Lansoprazole', '138530-94-6']	369.075882	2.40696	positive	mcebio	pluskal_mce_1D1_L8_id
GEPYBHCJBORHCE-SFHVURJKSA-N	GEPYBHCJBORHCE	COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2CC(C)N2CCOCC2)cc1	COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1	SGC-CBP30	['SGC-CBP30', '1613695-14-9', '(s)-4-(1-(2-(3-chloro-4-methoxyphenethyl)-5-(3,5-dimethylisoxazol-4-yl)-1h-benzo[d]imidazol-1-yl)propan-2-yl)morpholine', '2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-1,3-benzodiazole', '2-[2-(3-Chloro-4-Methoxyphenyl)ethyl]-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[(2s)-2-(Morpholin-4-Yl)propyl]-1h-Benzimidazole', '2LO', 'GTPL7529', 'CHEMBL3622373', 'SCHEMBL17512896', 'BDBM188519', 'EX-A2159', 'MFCD26792586', 's7256', 'AKOS024458401', 'CCG-269770', 'NCGC00351475-07', 'SGC-CBP30, >=98% (HPLC)', 'AC-35767', 'AS-56079', 'BP-25374', 'HY-15826', 'SW219645-1', 'A902266', 'Q27088793', '4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine', 'A13227', '5-(3,5-Dimethylisoxazole-4-yl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-1-[(S)-2-morpholinopropyl]-1H-benzoimidazole', 'SGC-CBP30', 'SGC-CBP30', '1613695-14-9']	508.224119	3.9863500000000034	positive	mcebio	pluskal_mce_1D1_L8_id
JUJPKFNFCWJBCX-UHFFFAOYSA-N	JUJPKFNFCWJBCX	Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1	Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1	Lomeguatrib	['Lomeguatrib', '192441-08-0', 'PaTrin-2', 'PaTrin 2', 'C10H8BrN5OS', '6-[(4-bromothiophen-2-yl)methoxy]-7H-purin-2-amine', '6-((4-bromothiophen-2-yl)methoxy)-9H-purin-2-amine', 'CHEMBL339133', '6-((4-Bromo-2-thienyl)methoxyl)purin-2-amine', '2-Amino-6-[(4-bromo-2-thienyl)methoxy]-9H-purine', 'S79265T71M', 'Lomeguatrib [INN]', '6-((4-bromothiophen-2-yl)methoxy)-7H-purin-2-amine', '9H-Purin-2-amine, 6-[(4-bromo-2-thienyl)methoxy]-', 'Lomeguatrib [INN:BAN]', 'Lomeguqtrib', '6-(4-Bromothenyloxy)-7H-purin-2-amine', 'O(6)-(4-bromothenyl)guanine', 'UNII-S79265T71M', '1H-Purin-2-amine, 6-[(4-bromo-2-thienyl)methoxy]-', 'Lomeguatrib(PaTrin-2)', 'LOMEGUATRIB [WHO-DD]', 'MLS006010267', '6-[(4-Bromo-2-thienyl)methoxy]-9H-purin-2-amine', 'SCHEMBL4621691', 'SCHEMBL19549802', 'Lomeguatrib, >=98% (HPLC)', 'DTXSID60172838', 'EX-A661', 'HMS3653P06', 'HMS3740E17', 'BCP07818', 'BDBM50106517', 'HB1376', 'MFCD23703756', 'NSC787251', 's8056', 'AKOS024458115', 'AKOS027250766', 'AKOS028109340', 'CCG-265033', 'CS-1385', 'GS-1303', 'NSC-787251', 'SB19180', 'NCGC00345496-02', 'NCGC00345496-08', 'NCGC00345496-13', 'AC-30287', 'HY-13668', 'SMR004701339', 'FT-0670846', 'NS00122673', 'SW218182-2', 'SR-01000945001', 'J-012442', 'SR-01000945001-1', '6-(4-Bromo-thiophen-2-ylmethoxy)-9H-purin-2-ylamine', '6-(4-Bromothiophen-2-ylmethoxy)-9H-purin-2-ylamine', '6-[(4-Bromo-2-thienyl)methoxy]-9H-p urin-2-amine', 'Q27288769', 'Lomeguaritrib', 'DB-065785', 'Lomeguatrib', 'Lomeguatrib', '192441-08-0']	324.963293	1.01195	positive	mcebio	pluskal_mce_1D1_L8_id
PGTXVGREXBMCCY-UHFFFAOYSA-N	PGTXVGREXBMCCY	CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(S(C)(=O)=O)nc4ccccc43)nc(N3CCOCC3)n2)CC1	CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(S(C)(=O)=O)nc4ccccc43)nc(N3CCOCC3)n2)CC1	1595129-71-7	['1595129-71-7', 'N-(2-Methyl-1-(2-(1-methylpiperidin-4-yl)phenyl)propan-2-yl)-4-(2-(methylsulfonyl)-1H-benzo[d]imidazol-1-yl)-6-morpholino-1,3,5-triazin-2-amine', 'ME401', 'P110|A-IN-1', 'N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-4-(2-methylsulfonylbenzimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine', '4-(2-methanesulfonyl-1,3-benzodiazol-1-yl)-N-{2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl}-6-(morpholin-4-yl)-1,3,5-triazin-2-amine', 'P110delta-IN-1', 'SCHEMBL15639034', 'C31H40N8O3S', 'BCP30431', 'EX-A3087', 'VNC12971', 'PWT143 (ME-401)', 's8917', 'ZB1569', 'AKOS040742357', 'P110 -IN-1', 'PWT143 (ME-401)?', 'P110??-IN-1', 'AC-36320', 'MS-30660', 'HY-114428', 'CS-0085301', 'G16763', 'PWT-143; PWT 143; ME-401; ME401; ME 401', 'P110o-IN-1', 'P110δ-IN-1', '1595129-71-7', 'P110δ-IN-1', '1595129-71-7']	604.294408	2.0959200000000004	positive	mcebio	pluskal_mce_1D1_L9_id
WSCUHXPGYUMQEX-KCZNZURUSA-N	WSCUHXPGYUMQEX	CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12	382-44-5	['382-44-5', '4-Androsten-11beta-ol-3,17-dione', '11beta-Hydroxyandrostenedione', '11-beta-hydroxyandrostenedione', '11beta-Hydroxyandrost-4-ene-3,17-dione', 'NSC-17102', 'U 2826', '11beta-Hydroxy-4-androstene-3,17-dione', '4-Androsten-11|A-ol-3,17-dione', 'Androst-4-ene-3,17-dione-11beta-ol', '11b-Hydroxy-androst-4-ene-3,17-dione', '11.beta.-Hydroxy-4-androsten-3,17-dione', 'CHEBI:27967', 'NSC-12167', '41G81C896T', '(8S,9S,10R,11S,13S,14S)-11-Hydroxy-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione', '4-Androstene-11.beta.-ol-3,17-dione', 'Androst-4-ene-3,17-dione, 11.beta.-hydroxy-', 'Androst-4-ene-3,17-dione, 11-hydroxy-, (11.beta.)-', 'Androst-4-ene-3, 11.beta.-hydroxy-', '(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17(2H)-dione', 'Androst-4-ene-3, 11-hydroxy-, (11.beta.)-', '11beta-Hydroxy-4-androsten-3,17-dione', 'UNII-41G81C896T', 'Androst-4-ene-3,17-dione, 11-hydroxy-, (11b)-', 'NSC 12167', 'Androst-4-ene-3,17-dione, 11beta-hydroxy-', '(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione', 'SCHEMBL618699', 'NPC-01', 'CHEMBL2311170', 'DTXSID8040931', '4-Androsten-11-ol-3,17-dione', '4-Androsten-11b-ol-3,17-dione', 'NSC12167', 'NSC17102', 'LMST02020066', 'MFCD00051131', 'AKOS027380941', '11.BETA.-HYDROXYANDROSTENEDIONE', 'CS-W012117', 'NCGC00485120-01', '11-Hydroxyandrost-4-ene-3,17-dione #', 'AS-62675', 'PD041610', '11beta-hydroxy-androst-4-ene-3,17-dione', 'HY-114464', 'Androst-4-en-3,17-dione, 11beta-hydroxy-', 'NS00067034', '4-ANDROSTEN-11.BETA.-OL-3,17-DIONE', 'C05284', 'F85616', 'U-2826', '11.BETA.-HYDROXYANDROST-4-ENE-3,17-DIONE', '.DELTA.4-ANDROSTEN-11.BETA.-OL-3,17-DIONE', '.DELTA.4-ANDROSTENE-11.BETA.-OL-3,17-DIONE', 'Q27103427', 'AFE01EF4-A83C-40B0-A091-06E714D55FB9', 'Androst-4-ene-3,17-dione, 11-hydroxy-, (11beta)-', '(11.BETA.)-11-HYDROXYANDROST-4-ENE-3,17-DIONE', '11.BETA.-HYDROXY-.DELTA.4-ANDROSTENE-3,17-DIONE', '4-Androsten-11b-ol-3,17-dione (1.0mg/ml in Acetonitrile)', '564-33-0', '11-Hydroxyandrost-4-ene-3,17-dione', '564-32-9', '11-hydroxy-androst-4-ene-3,17-dione', '4-Androsten-11β-ol-3,17-dione', '382-44-5', '11-Beta-hydroxyandrostenedione', '382-44-5']	302.188195	3.058200000000001	positive	mcebio	pluskal_mce_1D1_L9_id
ZPLQIPFOCGIIHV-UHFFFAOYSA-N	ZPLQIPFOCGIIHV	O=c1cc(O)c(Cl)c[nH]1	O=c1cc(O)c(Cl)c[nH]1	Gimeracil	['Gimeracil', '103766-25-2', 'gimestat', '5-Chloro-2,4-dihydroxypyridine', '5-chloropyridine-2,4-diol', '5-Chloro-4-hydroxy-2(1H)-pyridone', '5-Chloro-4-hydroxy-2(1H)-pyridinone', 'Gimeracil [INN]', '5-Chloro-4-hydroxy-1H-pyridin-2-one', '5-Chloro-2,4-pyridinediol', '5-CHLORO-4-HYDROXYPYRIDIN-2(1H)-ONE', '5-chloro-2-hydroxypyridin-4(1H)-one', '2(1H)-Pyridinone, 5-chloro-4-hydroxy-', '5-CHLORO-4-HYDROXY-2-PYRIDONE', 'UA8SE1325T', 'DTXSID8046799', 'MFCD08458352', 'NCGC00181011-01', '1349387-07-0', '5-CHLORO-4-HYDROXY-1,2-DIHYDROPYRIDIN-2-ONE', 'DTXCID6026799', 'Cdhp compound', 'CAS-103766-25-2', 'GIMERACIL IMPURITY 1', 'UNII-UA8SE1325T', 'Gimeracil (JAN/INN)', 'GIMERACIL [JAN]', 'GIMERACIL [MI]', 'GIMERACIL [WHO-DD]', 'GIMERACIL [EMA EPAR]', 'SCHEMBL124438', 'Ts-1 (TN)', 'CHEMBL1730601', 'Gimeracil, >=98% (HPLC)', 'CHEBI:31652', 'AMY2406', 'TEYSUNO COMPONENT GIMERACIL', 'ZPLQIPFOCGIIHV-UHFFFAOYSA-N', 'HMS3655B15', 'BCP05824', 'Tox21_112661', 'AC-475', 'GIMERACIL COMPONENT OF TEYSUNO', 'AKOS006346735', 'AKOS015891515', 'AKOS026749993', 'Tox21_112661_1', 'BCP9000727', 'CCG-266172', 'CS-1822', 'DB09257', 'KS-5133', 'NCGC00181011-02', 'HY-17469', 'SY029154', 'C2243', 'FT-0645353', 'NS00040966', 'S2055', 'SW219483-1', 'D01846', 'AB01566858_01', 'EN300-3186161', 'A800802', 'A935098', 'SR-01000945072', 'Q-100034', 'SR-01000945072-1', 'Q22075887', 'Z1201624655', 'ACT04735', 'STL452964', 'Gimeracil', 'Gimeracil', '103766-25-2']	144.993056	1.1713799999999996	positive	mcebio	pluskal_mce_1D1_L9_id
XILVEPYQJIOVNB-UHFFFAOYSA-N	XILVEPYQJIOVNB	O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1	ETOFENAMATE	['ETOFENAMATE', '30544-47-9', '2-(2-Hydroxyethoxy)ethyl 2-((3-(trifluoromethyl)phenyl)amino)benzoate', 'Bay d 1107', 'TVX485', '2-(2-hydroxyethoxy)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}benzoate', '2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate', 'WHR-5020', 'Bayrogel', 'Rheumon', 'KZF0XM66JC', 'DTXSID2045448', 'BAYD-1107', 'TVX-485', 'BAY-D-1107', '2-(2-Hydroxyethoxy)ethyl-N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilate', 'Benzoic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 2-(2-hydroxyethoxy)ethyl ester', 'Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-(2-hydroxyethoxy)ethyl ester', 'NCGC00016804-01', 'Rheumon gel', 'CAS-30544-47-9', 'DTXCID0025448', 'Etofenamato', 'Etofenamatum', 'Etofenamatum [INN-Latin]', 'Etofenamato [INN-Spanish]', 'TVX 485', 'WHR 5020', 'EINECS 250-231-8', 'UNII-KZF0XM66JC', 'BRN 2953263', 'Etofenamate [USAN:INN:BAN]', 'Etofenamate?', '2-(2-Hydroxyethoxy)ethyl Fufenamate', 'BAYRO', '2-(2-Hydroxyaethoxy)aethylester der flutenaminsaeure [German]', 'ETOFENAMATE [MI]', 'Prestwick0_001014', 'Prestwick1_001014', 'Prestwick2_001014', 'ETOFENAMATE [INN]', 'ETOFENAMATE [JAN]', 'Etofenamate (USAN/INN)', 'ETOFENAMATE [USAN]', '2-(2-Hydroxyethoxy)ethyl N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilate', 'ETOFENAMATE [MART.]', 'SCHEMBL25152', 'ETOFENAMATE [WHO-DD]', '2-(2-Hydroxyaethoxy)aethylester der flutenaminsaeure', 'SPBio_003038', 'CHEMBL1451633', 'CHEBI:94731', 'EX-A275', 'ETOFENAMATE [EP MONOGRAPH]', 'Etofenamate for peak identification', 'HMS1571K09', 'HMS3713H06', 'BCP08746', 'Tox21_110618', 'MFCD00242806', 's6742', 'AKOS026750534', 'Tox21_110618_1', 'CCG-220592', 'CS-0905', 'DB08984', 'Anthranilic acid, N-(alpha,alpha,alpha-trifluoro-m-tolyl)-, 2-(2-hydroxyethoxy)ethyl ester', 'NCGC00016804-02', 'NCGC00016804-03', 'AC-35208', 'AS-73948', 'HY-17361', 'NS00009824', 'D04102', 'EN300-1692900', 'Q414378', 'SR-01000872640', 'J-018005', 'SR-01000872640-1', 'BRD-K73541271-001-01-0', 'Z1248763315', '2-[3-(trifluoromethyl)anilino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester', 'TV-485;TV485;TV 485; WHR-5020; WHR 5020; WHR5020', '2-(2-HYDROXYETHOXY)ETHYL N-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)ANTHRANILATE', 'XILVEPYQJIOVNB-UHFFFAOYSA-N', 'FT-0668428', 'DA-33632', 'ETOFENAMATE', 'Etofenamate', '30544-47-9']	369.118793	2.744060000000001	positive	mcebio	pluskal_mce_1D1_L9_id
LMMJFBMMJUMSJS-UHFFFAOYSA-N	LMMJFBMMJUMSJS	CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F	CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F	946128-88-7	"['946128-88-7', 'RO5126766', 'avutometinib', 'CH5126766', 'RO-5126766', 'Ro 5126766', 'RO-5126766 free base', 'CH-5126766', 'RO5126766(CH5126766)', 'RG-7304', 'VS-6766', 'CKI-27', '3-[[2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl]-4-methyl-7-[(pyrimidin-2-yl)oxy]-2H-1-benzopyran-2-one', 'CHEBI:78825', 'Ro 5126766 - Bio-X', 'RO5126766 (CH5126766)', 'CHEMBL3264002', 'R-7304', 'D0D4252V97', ""Sulfamide, N-[3-fluoro-4-[[4-methyl-2-oxo-7-(2-pyrimidinyloxy)-2H-1-benzopyran-3-yl]methyl]-2-pyridinyl]-N'-methyl-"", ""N-(3-Fluoro-4-{[4-Methyl-2-Oxo-7-(Pyrimidin-2-Yloxy)-2h-Chromen-3-Yl]methyl}pyridin-2-Yl)-N'-Methylsulfuric Diamide"", '3wig', 'CHU', ""Sulfamide, N-(3-fluoro-4-((4-methyl-2-oxo-7-(2-pyrimidinyloxy)-2H-1-benzopyran-3-yl)methyl)-2-pyridinyl)-N'-methyl-"", 'Avutometinib [WHO-DD]', 'AVUTOMETINIB [INN]', 'AVUTOMETINIB [USAN]', 'SCHEMBL960093', 'UNII-D0D4252V97', 'GTPL11867', 'BCP21067', 'EX-A2151', 'BDBM50010462', 'NSC758248', 'NSC800871', 's7170', 'AKOS030527032', 'CCG-269457', 'compound 1 [PMID: 24900832]', 'CS-5254', 'DB15254', 'NSC-758248', 'NSC-800871', 'SB16628', 'AC-35949', 'HY-18652', 'MS-28717', 'CH 5126766', 'FT-0737411', 'A916428', 'RO5126766; CH5126766', 'Q27147976', 'RO 5126766; RO5126766; CH5126766; CH5126766; CH 5126766', '3-[(2-((N-methylsulfamoyl)amino)-3-fluoropyridin-4-yl)methyl]-4-methyl-7-(pyrimidin-2-yloxy)-chromen-2-one', '3-[[3-fluoro-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one', ""N-[3-fluoro-4-({4-methyl-2-oxo-7-[(pyrimidin-2-yl)oxy]-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide"", 'DA-40233', '946128-88-7', 'Ro 5126766', '946128-88-7']"	471.101268	1.68663	both	mcebio	pluskal_mce_1D1_L9_id
IFGWYHGYNVGVRB-UHFFFAOYSA-N	IFGWYHGYNVGVRB	CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21	CC(C)Cn1ncc2cc(Oc3c(F)cc(F)cc3)c(C(=O)NCCN(C)C)cc21	p38alpha inhibitor 1	['p38alpha inhibitor 1', 'ARRY-797', '1034189-82-6', '1036404-17-7', 'ARRY-371797', 'p38|A inhibitor 1', 'CHEMBL1088750', '5-(2,4-difluorophenoxy)-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)indazole-6-carboxamide', 'p38a inhibitor 1', 'p38?? inhibitor 1', 'p38 alpha inhibitor 1', 'p38-alpha- inhibitor 1', 'ARRY797', 'SCHEMBL222635', 'GTPL11095', 'ARRY371797', 'EX-A3148', 'BDBM50314072', 'AKOS040733949', 'compound 7 [PMID: 19950901]', 'ARRY-797; ARRY-371797', 'MS-27245', 'HY-114423', 'CS-0085271', 'G16613', '-(2,4-difluorophenoxy)-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)indazole-6-carboxamide', '5-(2,4-difluorophenoxy)-N-(2-(dimethylamino)ethyl)-1-isobutyl-1H-indazole-6-carboxamide', 'p38α inhibitor 1', 'p38alpha inhibitor 1', 'p38α inhibitor 1', '1034189-82-6']	416.202383	2.646250000000001	positive	mcebio	pluskal_mce_1D1_L9_id
QUTFFEUUGHUPQC-ILWYWAAHSA-N	QUTFFEUUGHUPQC	O=CC(Nc1ccc([N+](=O)[O-])c2nonc12)C(O)C(O)C(O)CO	O=C[C@H](Nc1ccc([N+](=O)[O-])c2nonc12)[C@@H](O)[C@H](O)[C@H](O)CO	2-NBDG	['2-NBDG', '186689-07-6', '(2R,3R,4S,5R)-3,4,5,6-Tetrahydroxy-2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanal', '2-Deoxy-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-D-glucose', '(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal', 'JE4F4P486R', '2-Deoxy-2-((7-nitro-2,1,3-benzoxadiazol-4-yl)amino)-D-glucose', '(2R,3R,4S,5R)-3,4,5,6-TETRAHYDROXY-2-((7-NITROBENZO-[C][1,2,5]OXADIAZOL-4-YL)AMINO)HEXANAL', 'MolMap_000037', '2-NBD-Glucose', 'UNII-JE4F4P486R', 'SCHEMBL35042', 'QUTFFEUUGHUPQC-ILWYWAAHSA-N', 'DTXSID001348102', 'EX-A4323', '2-(N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-2-deoxy-D-glucose', 'AKOS016008219', 'AKOS040740994', 'PD102201', 'HY-116215', 'CS-0064381', 'S8914', 'E77150', '2-Deoxy-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-D-glucose, >=97% (HPLC)', '2-Deoxy-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-b-D-glucopyranose', '2-NBDG', '2-NBDG', '186689-07-6']	342.081163	-3.00424	negative	mcebio	pluskal_mce_1D1_L9_id
SJVGFKBLUYAEOK-SFHVURJKSA-N	SJVGFKBLUYAEOK	N#Cc1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)ncn1	N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1	GSK547	"['GSK547', ""GSK'547"", '2226735-55-1', 'GSK-547', 'CHEMBL4514271', '(S)-6-(4-(5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)piperidin-1-yl)pyrimidine-4-carbonitrile', '6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile', 'SCHEMBL20166101', 'GTPL11274', 'AMY11304', 'BPD73555', 'EX-A2983', 'BDBM50507336', 's8787', 'ZB1543', 'AKOS037648911', 'example 6 [WO2020044206A1]', 'AC-31592', 'BS-16014', 'HY-114492', 'CS-0086373', 'D70094', 'EN300-26570828', 'Z4119391466', '6-{4-[(5S)-5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl]piperidin-1-yl}pyrimidine-4-carbonitrile', 'GSK547', 'GSK547', '2226735-55-1']"	396.151016	2.3122500000000006	positive	mcebio	pluskal_mce_1D1_L9_id
OHVKUJISCPKSER-AWEZNQCLSA-N	OHVKUJISCPKSER	Cc1nnc(-c2c(C)nc(NC(=O)C(C(C)C)n3c(=O)[nH]c4ccccc4c3=O)s2)o1	Cc1nnc(-c2c(C)nc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)s2)o1	Kif15-IN-2	['Kif15-IN-2', '672926-33-9', '(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methyl-N-[4-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]butanamide', 'DTXSID101102650', '(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-methyl-N-[4-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]butanamide', '(S)-2-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-3-methyl-N-(4-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)thiazol-2-yl)butanamide', 'XBB92633', 'AKOS030526873', 'NCGC00390641-01', 'HY-15949', 'MS-27914', 'A915820', '(alphaS)-1,4-Dihydro-alpha-(1-methylethyl)-N-[4-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-thiazolyl]-2,4-dioxo-3(2H)-quinazolineacetamide', '(I+/-S)-1,4-Dihydro-I+/--(1-methylethyl)-N-[4-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-thiazolyl]-2,4-dioxo-3(2H)-quinazolineacetamide', 'Kif15-IN-2', 'Kif15-IN-2', '672926-33-9']	440.126674	3.150250000000001	both	mcebio	pluskal_mce_1D1_L9_id
UVERBUNNCOKGNZ-CQSZACIVSA-N	UVERBUNNCOKGNZ	Cc1c(C(=O)NC(C)c2cccc3ccccc23)cc(N)cc1	Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)cc(N)cc1	GRL0617	['GRL0617', '1093070-16-6', 'GRL-0617', '5-Amino-2-Methyl-N-[(1r)-1-Naphthalen-1-Ylethyl]benzamide', 'SQH4947NDN', '5-Amino-2-methyl-N-(1R-naphthalen-1-yl-ethyl)-benzamide', 'UNII-SQH4947NDN', '(-)-GRL-0617', 'GRL 0617', '5-Amino-2-methyl-N-((1R)-1-(1-naphthalenyl)ethyl)benzamide', '5-Amino-2-methyl-N-[(1R)-1-(1-naphthalenyl)ethyl]benzamide', '5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide', 'Benzamide, 5-amino-2-methyl-N-((1R)-1-(1-naphthalenyl)ethyl)-', '5-Amino-2-methyl-N-[(R)-1-(1-naphthyl)ethyl]benzamide', '(R)-5-amino-2-methyl-N-(1-(naphthalen-1-yl)ethyl)benzamide', 'CHEMBL549695', 'SCHEMBL1319181', 'BDBM31524', 'GTPL11078', 'DTXSID10660795', 'CHEBI:167176', 'UVERBUNNCOKGNZ-CQSZACIVSA-N', 'EX-A4032', 's6845', 'AKOS015840255', 'AKOS015924263', 'DB08656', 'compound 25 [PMID: 19645480]', 'NCGC00188640-01', 'AC-36473', 'BS-48457', 'Naphthalene and Benzamide Derivative, 25', 'HY-117043', 'CS-0063568', 'NS00072489', 'E73459', 'Q27097846', '5-Amino-2-methyl-N-[2-(naphthalen-1-yl)ethyl]benzamide', 'GRL0617', 'GRL0617', '1093070-16-6']	304.157563	3.248260000000001	positive	mcebio	pluskal_mce_1D1_L9_id
NCKLQXXBRWCYMA-HXUWFJFHSA-N	NCKLQXXBRWCYMA	CCC1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2c1cn[nH]2	CC[C@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2c1cn[nH]2	BRD5648	['BRD5648', '2056261-42-6', '(R)-BRD0705', 'SCHEMBL16479039', 'EX-A6726', 'AKOS040732656', 'HY-116830B', 'MS-24756', 'CS-0114013', '(4R)-4-Ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one', '(R)-4-Ethyl-7,7-dimethyl-4-phenyl-6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5(4H)-one', 'BRD5648', 'BRD5648', '2056261-42-6']	321.184112	3.684470000000002	both	mcebio	pluskal_mce_1D1_L10_id
AQFWAWXGBQPBIA-UHFFFAOYSA-N	AQFWAWXGBQPBIA	Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1	Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1	680622-70-2	['680622-70-2', 'O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine', 'PIN1 inhibitor API-1', 'N-(4-(((2-Amino-1H-purin-6-yl)oxy)methyl)benzyl)-2,2,2-trifluoroacetamide', 'N-(4-(((2-Amino-9H-purin-6-yl)oxy)methyl)benzyl)-2,2,2-trifluoroacetamide', 'N-[(4-{[(2-Amino-7H-purin-6-yl)oxy]methyl}phenyl)methyl]-2,2,2-trifluoroacetamide', 'AQFWAWXGBQPBIA-UHFFFAOYSA-N', 'N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide', 'SCHEMBL2775958', 'DTXSID40652683', 'EX-A5656', 's6893', 'AKOS030242660', 'AKOS040742420', 'N-[4-(2-Amino-9H-purin-6-yloxymethyl)-benzyl]-2,2,2-trifluoroacetamide', 'MS-25852', 'HY-116716', 'CS-0066356', 'G13642', 'FT-0675485', '680622-70-2', 'PIN1 inhibitor API-1', '680622-70-2']	366.105208	0.3117399999999996	both	mcebio	pluskal_mce_1D1_L10_id
LCTZPQRFOZKZNK-UHFFFAOYSA-N	LCTZPQRFOZKZNK	C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1	C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1	Diphemanil	['Diphemanil', 'Diphemanil ion', 'Diphemanil cation', 'Diphemanil [WHO-DD]', '15394-62-4', 'Q26TX1UD0W', '4-(Diphenylmethylene)-1,1-dimethylpiperidinium', 'Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-', 'MLS002154192', 'CAS-62-97-5', 'NCGC00016283-01', 'SMR001233482', 'UNII-Q26TX1UD0W', 'SPBio_002218', 'Prestwick0_000079', 'Prestwick1_000079', 'Prestwick2_000079', 'Prestwick3_000079', '4-benzhydrylidene-1,1-dimethylpiperidin-1-ium', 'cid_6126', 'BSPBio_000297', 'BPBio1_000327', 'CHEMBL1201340', 'DTXSID7046968', 'BDBM74260', 'CHEBI:93636', 'DB13720', 'NCGC00016283-02', 'NCGC00016283-03', 'AB00513801', 'NS00068471', 'AB00513801_06', 'L000943', '4-(diphenylmethylene)-1,1-dimethylpiperidin-1-ium', 'BRD-K93441486-067-03-7', 'Q27165329', '1,1-Dimethyl-4-benzhydrylidenepiperidine-1-ium', '62-97-5', 'Diphenmanil (methylsulfate)', 'DIPHEMANIL METHYLSULFATE', 'Diphemanil metilsulfate', 'Prantal', 'Diphenmanil methylsulfate', 'Diphemanil mesylate', 'Diphenmethanil', 'Demotil', 'Nivelon', 'Nivelona', 'Talpran', 'Variton', 'Diphemanil methosulfate', 'Diphemanil methylsulphate', 'Diphemanili metilsulfas', 'Diphemanil methyl sulfate', 'Diphenmanil methyl sulfate', 'Metilsulfate de diphemanil', 'Metilsulfato de difemanilo', 'Vagophemanil', 'Vagophemanil methyl sulfate', 'Diphenmethanil methyl sulfate', '4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate', '4-(Diphenylmethylene)-1,1-dimethylpiperidinium methylsulfate', 'NSC-41725', 'W2ZG23MGYI', 'N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate', 'p-(alpha-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate', 'Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate', '62-97-5 (methylsulfate)', 'Diphemanil metilsulfate (INN)', 'Diphemanil metilsulfate [INN]', 'Diphemanilum', 'DTXSID9022948', 'CHEBI:59782', '4-(diphenylmethylene)-1,1-dimethylpiperidin-1-ium methyl sulfate', 'DIPHEMANIL METHYLSULFATE (500 MG) DISCON-TINUED', '4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate', '4-(diphenylmethylidene)-1,1-dimethylpiperidinium methyl sulfate', 'Ban-Guard (Veterinary)', 'Diphenmethanil methylsulfate', 'DTXCID402948', 'Diphenatil', 'Prantil', 'Prentol', 'Diphemanili metilsulfas [INN-Latin]', 'Prantal (TN)', 'Prantal methylsulfate', 'Metilsulfate de diphemanil [INN-French]', 'Metilsulfato de difemanilo [INN-Spanish]', 'EINECS 200-552-4', 'UNII-W2ZG23MGYI', 'NSC 41725', 'Diphemanil methylsulfate [USP]', 'Prestwick_522', 'Diphemanil methylsulfat', 'SCHEMBL250121', 'CHEMBL1200880', 'N,1-diphenylmethane methylsulfate', 'HMS1568O19', 'HMS2095O19', 'HMS2232N20', 'HMS3372D20', 'HMS3652M19', 'HMS3712O19', 'HMS3885G20', 'NSC41725', 'Tox21_110349', 'DIPHEMANIL METHYLSULFATE [MI]', 'MFCD00865157', 's4034', 'AKOS026749921', 'Tox21_110349_1', 'CCG-220079', 'CS-0906', 'DB00729', 'DIPHEMANIL METILSULFATE [MART.]', 'DIPHEMANIL METILSULFATE [WHO-DD]', 'NCGC00016283-04', 'Piperidinium,1-dimethyl-, methyl sulfate', 'AS-67309', 'HY-16171', 'D5623', 'DIPHEMANIL METHYLSULFATE [GREEN BOOK]', 'FT-0708684', 'SW196713-3', 'DIPHEMANIL METHYLSULFATE [ORANGE BOOK]', 'C75961', 'D06878', 'WLN: T6K DYTJ A1 A1 DUYR&R &WSO&O1', 'SR-01000841218', 'Q5279732', 'SR-01000841218-2', '4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate', '4-DIPHENYLMETHYLENE-1,1-DIMETHYL-PIPERIDINIUM METHYLSULFATE', '4-(DIPHENYLMETHYLENE)-1,1-DIMETHYLPIPERIDINIUM METHYL SULPHATE', 'p-(.alpha.-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate', 'PIPERIDINIUM, 4-(DIPHENYLMETHYLENE)-1,1-DIMETHYL-, METHYL SULPHATE', 'Diphemanil', 'Diphenmanil (methylsulfate)', '62-97-5']	278.190326	4.249280000000003	positive	mcebio	pluskal_mce_1D1_L10_id
JQOIRTDBHMDWMT-UHFFFAOYSA-N	JQOIRTDBHMDWMT	CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21	CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21	1357349-91-7	['1357349-91-7', 'SPP-86', '1-(1-Methylethyl)-3-(2-phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'SPP86', 'CHEMBL2058538', '1-Isopropyl-3-(phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'SCHEMBL18690708', 'BDBM50388620', 'AKOS025147358', 'SPP86, >=98% (HPLC)', 'NCGC00387487-01', 'MS-23942', 'HY-110193', 'CS-0033057', 'G14216', '3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine', '1-ISOPROPYL-3-(2-PHENYLETHYNYL)PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE', '3-(2-phenylethynyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'SPP 86', '1357349-91-7', 'SPP-86', '1357349-91-7']	277.132745	1.47075	positive	mcebio	pluskal_mce_1D1_L10_id
NZHMAQSCHUSSSJ-UHFFFAOYSA-N	NZHMAQSCHUSSSJ	COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1	COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1	Pitofenone	"['Pitofenone', '54063-52-4', 'PITOFENONE HCL', 'methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate', 'M09N8K7YJY', 'Pitofenona', 'Pitofenonum', 'PITOFENONEHCL', 'Pitofenone [INN:DCF]', 'NCGC00164586-01', 'Pitofenonum [INN-Latin]', 'Pitofenona [INN-Spanish]', 'UNII-M09N8K7YJY', 'Methyl o-(p-(2-piperidinoethoxy)benzoyl)benzoate', 'PITOFENONE [INN]', 'Benzoic acid, 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-, methyl ester', 'Pitofenone-d4 (deuterated)', 'PITOFENONE [WHO-DD]', 'SCHEMBL2111794', 'CHEMBL2104821', 'DTXSID6048381', 'CHEBI:135547', 'AKOS025149152', 'FT-0700592', 'NS00100969', 'A914549', 'Q7199015', 'STL484040', 'methyl 2-({4-[2-(piperidin-1-yl)ethoxy]phenyl}carbonyl)benzoate', '1248-42-6', 'Pitofenone hydrochloride', 'Pitophenone hydrochloride', 'HE1ZA4ZBEX', 'Baralgin', 'Baralginketone', 'DTXSID7046461', 'Bulgarketone', 'Methyl 2-(4-(2-piperidinoethoxy)benzoyl)benzoate hydrochloride', 'methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate hydrochloride', 'METHYL 2-[4-[2-PIPERIDINOETHOXY]BENZOYL]BENZOATE HYDROCHLORIDE', 'Benzoic acid, 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-, methyl ester, hydrochloride (1:1)', 'DTXCID5026461', 'methyl 2-(4-(2-(piperidin-1-yl)ethoxy)benzoyl)benzoate hydrochloride', 'CAS-1248-42-6', 'UNII-HE1ZA4ZBEX', 'EINECS 214-999-8', 'Pitofenonehydrochloride', 'PITOPHENONE HCL', 'o-(p-(2-Piperidinoethoxy)benzoyl)benzoic acid methyl ester hydrochloride', 'Benzoic acid, o-(p-(2-piperidinoethoxy)benzoyl)-, methyl ester, hydrochloride', 'Benzoic acid, 2-(4-(2-(1-piperidinyl)ethoxy)benzoyl)-, methyl ester, hydrochloride', 'Baralgin Ketone Hydrochloride', 'SCHEMBL4389235', 'CHEMBL2359023', 'Tox21_112212', 'methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride', 'AKOS037515594', 'Tox21_112212_1', 'PITOFENONE HYDROCHLORIDE [MART.]', 'NCGC00164586-02', 'PITOFENONE HYDROCHLORIDE [WHO-DD]', 'BS-14806', 'HY-110389', 'CS-0034673', 'FT-0673951', 'L10148', 'methyl 2-(4-(2-piperidinoethoxy)benzoyl)benzoate hcl', 'Q27279883', ""4'-(beta-Piperidinoethoxy)-2-(carbomethoxy)benzophenone Etaydrochloride"", '2-[4-[2-(1-Piperidinyl)ethoxy]benzoyl]benzoic Acid Methyl Ester Hydrochloride', 'Pitofenone', 'Pitofenone hydrochloride', '1248-42-6']"	367.178358	2.9423600000000016	positive	mcebio	pluskal_mce_1D1_L10_id
LITXVDAFEYLWQE-UHFFFAOYSA-N	LITXVDAFEYLWQE	CNc1c(-n2cnc(-c3ccc(C(F)(F)F)cc3)c2)cc([N+](=O)[O-])cc1	CNc1c(-n2cnc(-c3ccc(C(F)(F)F)cc3)c2)cc([N+](=O)[O-])cc1	CU-T12-9	['CU-T12-9', '1821387-73-8', 'N-methyl-4-nitro-2-(4-(4-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)aniline', 'CHEMBL4303210', 'N-Methyl-4-nitro-2-{4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}aniline', 'N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline', 'N-methyl-4-nitro-2-{4-[4-(trifluoromethyl)phenyl]imidazol-1-yl}aniline', 'SCHEMBL17242578', 'LITXVDAFEYLWQE-UHFFFAOYSA-N', 'BCP16577', 'WXC38773', 'BDBM50552135', 's2979', 'AKOS025147363', 'AKOS040741577', 'NCGC00387491-01', 'AS-82590', 'HY-110353', 'CS-0033283', 'EN300-197316', 'A936363', 'Z1983100621', '1-(2-Methylamino-5-nitrophenyl)-4-(4-trifluoro-methylphenyl)-1H-imidazole', 'N-Methyl-4-nitro-2-(4-(4-trifluoromethyl)phenyl)-1H-imidazol-1-yl)aniline', 'CU-T12-9', 'CU-T12-9', '1821387-73-8']	362.09906	3.122040000000002	missing	mcebio	pluskal_mce_1D1_L10_id
LYPFDBRUNKHDGX-UHFFFAOYSA-N	LYPFDBRUNKHDGX	Oc1cccc(-c2c3ccc(c(-c4cc(O)ccc4)c4nc(c(-c5cc(O)ccc5)c5ccc([nH]5)c(-c5cc(O)ccc5)c5C=Cc2n5)CC4)[nH]3)c1	Oc1cccc(-c2c3ccc(c(-c4cc(O)ccc4)c4nc(c(-c5cc(O)ccc5)c5ccc([nH]5)c(-c5cc(O)ccc5)c5C=Cc2n5)CC4)[nH]3)c1	TEMOPORFIN	"['TEMOPORFIN', '122341-38-2', 'Foscan', 'meso-Tetrahydroxyphenylchlorin', 'm-THPC', ""3,3',3'',3'''-(7,8-Dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol"", ""Phenol, 3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-"", '2,3-dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin', 'CHEBI:9437', 'FU21S769PF', 'DTXSID7048619', ""3,3',3'',3'''-(2,3-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol"", 'NCGC00183015-01', 'NCGC00183280-01', 'DTXCID4028545', ""3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol"", 'CAS-122341-38-2', 'UNII-FU21S769PF', 'Foslip', 'Temoporfin [USAN:INN:BAN]', 'TEMOPORFIN [MI]', 'TEMOPORFIN [INN]', 'Temoporfin (USAN/INN)', 'TEMOPORFIN [USAN]', '3-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenol', 'SCHEMBL6422', 'TEMOPORFIN [MART.]', 'TEMOPORFIN [WHO-DD]', 'TEMOPORFIN [EMA EPAR]', 'Meso-tetrahydroxyphenyl chlorin', 'CHEMBL500576', 'CHEMBL2067974', 'CHEMBL2067976', 'Meso-tetra-(hydroxyphenyl)chlorin', 'BCP09122', 'XEA34138', 'Tox21_112959', 'Tox21_113297', ""3,3',3',3'''-(7,8-Dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol"", 'AKOS030238976', 'DB11630', ""Phenol, 3,3',3',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-"", 'AS-73700', 'HY-16488', 'A50001', 'D06066', 'EN300-24141489', '3-[7,12,17-TRIS(3-HYDROXYPHENYL)-21,22,23,24-TETRAAZAPENTACYCLO[16.2.1.1(3),?.1?,(1)(1).1(1)(3),(1)?]TETRACOSA-1,3,5,7,9,11(23),12,14,16,18(21)-DECAEN-2-YL]PHENOL', '3-[7,12,17-tris(3-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-2-yl]phenol', '7,8-Dihydro-5,10,15,20-tetra(3-hydroxyphenyl)-21H,23H-porphyrin', 'm-THPC; KW2345', 'TEMOPORFIN', 'Temoporfin', '122341-38-2']"	680.242356	5.315400000000005	both	mcebio	pluskal_mce_1D1_L10_id
XSMSNFMDVXXHGJ-UHFFFAOYSA-N	XSMSNFMDVXXHGJ	c1cn2cc(-c3cc4c(cc3)cn[nH]4)nc(Nc3ccc(N4CCOCC4)cc3)c2n1	c1cn2cc(-c3cc4c(cc3)cn[nH]4)nc(Nc3ccc(N4CCOCC4)cc3)c2n1	Entospletinib	['Entospletinib', '1229208-44-9', 'GS-9973', '6-(1H-Indazol-6-yl)-N-(4-morpholinophenyl)imidazo[1,2-a]pyrazin-8-amine', 'Entospletinib [INN]', 'gs9973', 'Entospletinib (GS-9973)', 'GS9973Entospletinib', 'GS 9973', '6I3O3W6O3B', 'CHEMBL3265032', 'SYK INHIBITOR GS-9973', '6-(1H-Indazol-6-yl)-N-(4-(morpholin-4-yl)phenyl)imidazo(1,2-a)pyrazin-8-amine', 'Imidazo(1,2-a)pyrazin-8-amine, 6-(1H-indazol-6-yl)-N-(4-(4-morpholinyl)phenyl)-', 'Imidazo[1,2-a]pyrazin-8-amine, 6-(1H-indazol-6-yl)-N-[4-(4-morpholinyl)phenyl]-', '6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine', 'Entospletinib [USAN:INN]', 'UNII-6I3O3W6O3B', '4puz', '6-(1h-Indazol-6-Yl)-N-[4-(Morpholin-4-Yl)phenyl]imidazo[1,2-A]pyrazin-8-Amine', 'GS-9973; Entospletinib', 'Entospletinib (USAN/INN)', 'ENTOSPLETINIB [USAN]', 'ENTOSPLETINIB [WHO-DD]', 'GTPL7889', 'SCHEMBL2483776', 'DTXSID001317670', 'HMS3653D13', 'HMS3673E05', 'HMS3750E13', 'AMY14224', 'BCP09582', 'EX-A1120', 'BDBM50015448', 'MFCD28099806', 'NSC781516', 'NSC800988', 's7523', 'AKOS027295322', 'CCG-264700', 'DB12121', 'NSC-781516', 'NSC-800988', 'SB16830', 'NCGC00378596-07', 'AC-30236', 'AS-17026', 'DA-36929', 'HY-15968', 'NS00073149', 'SW220048-1', 'D11209', 'A890877', 'J-690079', 'Q27077193', '6-(2H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine', 'Entospletinib;6-(1H-indazol-6-yl)-N-(4-morpholinophenyl)imidazo[1,2-a]pyrazin-8-amine', '6-Cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methyl-1-piperazinyl)-2-pyridinyl]amino}-6-oxo-1,6-dihydro-3-pyridi nyl)phenyl]-1(2H)-isoquinolinone', 'FT-0700130', 'Entospletinib', 'Entospletinib', '1229208-44-9']	411.180758	1.6883199999999998	missing	mcebio	pluskal_mce_1D1_L10_id
VLIUIBXPEDFJRF-UHFFFAOYSA-N	VLIUIBXPEDFJRF	O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO	O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO	Citarinostat	['Citarinostat', '1316215-12-9', 'ACY-241', 'HDAC-IN-2', '2-((2-Chlorophenyl)(phenyl)amino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide', 'Citarinostat [USAN]', '2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide', 'Citarinostat(ACY-241)', 'ACY241', '5-Pyrimidinecarboxamide, 2-[(2-chlorophenyl)phenylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]-', '441P620G3P', 'Citarinostat (USAN)', '2-((2-Chlorophenyl)phenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)-5-pyrimidinecarboxamide', '2-[(2-Chlorophenyl)phenylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]-5-pyrimidinecarboxamide', '5-Pyrimidinecarboxamide, 2-((2-chlorophenyl)phenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)-', '7-({2-[(2-chlorophenyl)(phenyl)amino]pyrimidin-5-yl}formamido)-N-hydroxyheptanamide', '2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide', 'CITARINOSTAT [INN]', 'Citarinostat (ACY-241)', 'CITARINOSTAT [WHO-DD]', 'GTPL9426', 'SCHEMBL2225863', 'CHEMBL3693786', 'UNII-441P620G3P', 'EX-A379', 'BDBM110036', 'BCP09545', 'MFCD28023593', 's8464', 'AKOS024464693', 'CCG-269430', 'CS-5140', 'DB15449', 'SB18732', 'Compound (I) [WO2016200919]', 'AC-33086', 'AS-74355', 'HY-15994', 'DB-239604', 'D10918', 'J-690128', 'J-690129', 'Q27258687', '2-[(2-Chlorophenyl)phenylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide', '{4-[4-({3-[(2-Methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}malonic acid', 'US8609678, 2-((2-chlorophenyl)(phenyl)amino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [89]', 'FT-0700440', 'Citarinostat', 'Citarinostat', '1316215-12-9']	467.172417	3.588960000000002	both	mcebio	pluskal_mce_1D1_L10_id
SDEAXTCZPQIFQM-UHFFFAOYSA-N	SDEAXTCZPQIFQM	Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2c3cc(NC4=NC(C)(C)CO4)ccc3ncn2)c1	Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2c3cc(NC4=NC(C)(C)CO4)ccc3ncn2)c1	Tucatinib	['Tucatinib', 'Irbinitinib', '937263-43-9', 'Tukysa', 'ONT-380', '6-DIAMINE', 'Arry 380', 'N6-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)-N4-(3-methyl-4-((1,2,4)triazolo(1,5-a)pyridin-7-yloxy)phenyl)quinazoline-4,6-diamine', 'UNII-234248D0HH', 'ONT 380', 'Irbinitinib(ARRY-380)', '234248D0HH', 'Irbinitinib; ARRY-380; ONT-380', '4,6-Quinazolinediamine, N6-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-N4-(3-methyl-4-((1,2,4)triazolo(1,5-a)pyridin-7-yloxy)phenyl)-', 'N4-(4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-3-methylphenyl)-N6-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)quinazoline-4,6-diamine', 'N6-(4,5-dihydro-4,4-dmethyl-2-oxazolyl)-N4-(3-methyl-4-((1,2,4)triazolo(1,5-A)pyridin-7-Yloxy)phenyl)-4,6-quinazolinediamine', 'Tucatinib [INN]', '4,6-QuinazolinediaMine, N6-(4,5-dihydro-4,4-diMethyl-2-oxazolyl)-N4-[3-Methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-', '6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine', 'Example 11 (WO2007059257A2)', 'Example 11 [WO2007059257A2]', 'tucatinibum', 'N6-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine', 'Tukysa (TN)', 'ONT-380;Tucatinib', 'TUCATINIB [MI]', 'Tucatinib (USAN/INN)', 'Tucatinib [USAN:INN]', 'TUCATINIB [USAN]', 'Irbinitinib; ARRY-380', 'TUCATINIB [WHO-DD]', 'N6-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4,6-quinazolinediamine', 'GTPL9922', 'SCHEMBL1193050', 'TUCATINIB [ORANGE BOOK]', 'CHEMBL3989868', 'SDEAXTCZPQIFQM-UHFFFAOYSA-N', 'BDBM471617', 'C26H24N8O2', 'DTXSID601027958', 'BCP15983', 'EX-A1031', 'MFCD22380467', 'NSC764581', 'NSC799335', 's8362', 'ARRY-380 (ONT-380)', 'AKOS026750449', 'CCG-264747', 'CS-3906', 'DB11652', 'MK-7119', 'NSC-764581', 'NSC-799335', 'SB17126', 'US10822334, Compound ONT380', 'NCGC00482879-02', 'AC-33037', 'AS-56109', 'BT177688', 'HY-16069', 'NS00072928', 'D11141', 'A857335', 'EN300-24438049', 'Q25100690', 'N6-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N4-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazoline-4,6-diamine', 'N6-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4,6-quinazolinediamine;', 'DB-130430', 'A16413', '4,6-QuinazolinediaMine,N6-(4,5-dihydro-4,4-diMethyl-2-oxazolyl)-N4-[3-Methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-', 'Tucatinib', 'Tucatinib', '937263-43-9']	480.202222	2.32953	both	mcebio	pluskal_mce_1D1_L10_id
OROAFUQRIXKEMV-LDADJPATSA-N	OROAFUQRIXKEMV	CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1	CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1	Eprosartan	['Eprosartan', '133040-01-4', 'Teveten', 'SK&F 108566', 'SK&F-108566', '(E)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid', '(E)-4-((2-Butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-en-1-yl)-1H-imidazol-1-yl)methyl)benzoic acid', 'CHEMBL813', 'SK-108566', '2KH13Z0S0Y', 'CHEBI:4814', '(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid', '(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid', '4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', '4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid', '4-[[2-butyl-5-[(E)-3-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid', '[3H]eprosartan', '[3H]-eprosartan', '4-({2-butyl-5-[(1E)-2-carboxy-2-(thiophen-2-ylmethyl)eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', 'Teveten; SK&F108566', 'NCGC00164557-01', 'Eprosartan (USAN/INN)', 'UNII-2KH13Z0S0Y', 'Eprozar', 'Eprosartan [USAN:INN:BAN]', 'SR-05000001450', 'HSDB 7521', '[3H]SK&F 108566', 'EPROSARTAN [MI]', 'EPROSARTAN [INN]', 'EPROSARTAN [HSDB]', 'EPROSARTAN [USAN]', 'EPROSARTAN [VANDF]', 'SCHEMBL4025', 'EPROSARTAN [WHO-DD]', 'GTPL588', 'BIDD:GT0030', 'GTPL3940', 'DTXSID0022989', 'CHEBI:94094', '4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid', 'OROAFUQRIXKEMV-LDADJPATSA-N', 'BCPP000239', 'HMS2089O10', 'BCP02353', 'BDBM50011977', 'AKOS005552473', 'BCP9000656', 'DB00876', 'SKB 108566', 'NCGC00164557-06', 'NCGC00164557-11', 'NCGC00164557-13', '(E)-4-((2-butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-enyl)-1H-imidazol-1-yl)methyl)benzoic acid', '1ST10510', '2-Thiophenepropanoic acid, alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-lH-imidazol-5-yl)methylene)-, (E)-', 'BS-20679', 'HY-117743', 'CS-0067582', 'NS00000388', 'C07467', 'D04040', 'AB01275448-01', 'AB01275448_02', 'EN300-7397751', 'L000248', 'Q784717', 'J-006289', 'SR-05000001450-1', 'BRD-K67977190-066-01-5', '(E)-2-BUTYL-1-(P-CARBOXYBENZYL)-.ALPHA.-2-THENYLIMIDAZOLE-5-ACRYLIC ACID', '(alphaE)-alpha-[[2-Butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophenepropanoic Acid', '(E)-alpha-[[2-Butyl-1-[(4-carboxyphenyl)-methyl]-1H-imidazol-5-yl]methylene]-2-thiophene Propanoic Acid', '(E)-alpha-[[2-butyl-1-[(4carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophene propanoic acid', '2-THIOPHENEPROPANOIC ACID, .ALPHA.-((2-BUTYL-1-((4-CARBOXYPHENYL)METHYL)-LH-IMIDAZOL-5-YL)METHYLENE)-, (E)-', '2-Thiophenepropanoic acid, alpha-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (alphaE)-', '4-({2-butyl-5-[(1E)-2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', 'STK618317', '4-({2-butyl-5-[(1E)-2-carboxy-3-(thiophen-2-yl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', '1-[4-Carboxybenzyl]-2-butyl-alpha-[(2-thienyl)methyl]-1H-imidazole-5-propenoic acid', '4-[[2-butyl-5-(2-carboxy-3-thiophen-2-yl-prop-1-enyl)imidazol-1-yl]methyl]benzoic acid', '(E)-3-[2-Butyl-1-[(4-carboxyphenyl)methyl]imidazol-5-yl]-2-(2-thienylmethyl)-2-propenoic acid', '144143-96-4', 'Eprosartan (mesylate)', 'EPROSARTAN MESYLATE', 'Eprosartan mesilate', 'eprosartan methanesulfonate', 'Eprosartan Monomethanesulfonate', 'SK&F 108566-J', 'SK&F-108566-J', '8N2L1NX8S3', 'DTXSID7044217', 'CHEBI:48409', '(E)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulfonate', '4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid;methanesulfonic acid', 'Eprosartan mesylate (USAN)', 'DTXCID5024217', 'EPROSARTAN MESYLATE [USAN]', '4-({2-butyl-5-[(1E)-2-carboxy-2-(thiophen-2-ylmethyl)eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid; methanesulfonic acid', 'CAS-144143-96-4', 'Eprosartan mesylate [USAN:BAN]', 'UNII-8N2L1NX8S3', 'Futuran', 'Navixen', 'Regulaten', 'Tevetenz', 'Epro-sartan mesylate dihydrate', 'Eprosartanmesylate', 'Teveten SB', 'SKF-108566J', 'Teveten (TN)', 'SCHEMBL41396', 'CHEMBL1200987', 'HMS3262B17', 'HMS3885B05', 'EPROSARTAN MESYLATE [VANDF]', 'EPROSARTAN MESILATE [MART.]', 'Tox21_112186', 'Tox21_500808', 'EPROSARTAN MESILATE [WHO-DD]', 'EPROSARTAN MESYLATE [USP-RS]', 'HY-15834A', 'MFCD08141807', 's4102', 'AKOS015994738', 'Eprosartan mesylate, >=98% (HPLC)', 'Tox21_112186_1', 'AM84399', 'CCG-222112', 'KS-1233', 'EPROSARTAN MESYLATE [ORANGE BOOK]', 'NCGC00167505-02', 'NCGC00261493-01', '(E)-4-((2-butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-en-1-yl)-1H-imidazol-1-yl)methyl)benzoic acid compound with methanesulfonic acid (1:1)', '2-Thiophenepropanoic acid, alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-, (E)-, monomethanesulfonate', 'EPROSARTAN MESYLATE [USP MONOGRAPH]', 'EPROSARTAN MONOMETHANESULFONATE [MI]', 'E-145', 'E1161', 'SW219286-1', 'A13747', 'D02082', 'TEVETEN HCT COMPONENT EPROSARTAN MESYLATE', 'A808180', 'EPROSARTAN MESYLATE COMPONENT OF TEVETEN HCT', 'J-007923', 'SR-05000001450-2', 'Q27121190', 'Eprosartan mesylate, United States Pharmacopeia (USP) Reference Standard', '(E)-2-BUTYL-1-(P-CARBOXYBENZYL)-.ALPHA.-2-THENYLIMIDAZOLE-5-ACRYLIC ACID, MONOMETHANESULFONATE', '(E)-2-BUTYL-1-(P-CARBOXYBENZYL)-.ALPHA.-2-THENYLIMIDAZOLE-5-ACRYLIC ACID, MONOMETHANESULPHONATE', '(E)-4-((2-Butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-en-1-yl)-1H-imidazol-1-yl)methyl)benzoic acid methanesulfonic acid salt', '(E)-alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonate', '2-THIOPHENEPROPANOIC ACID, .ALPHA.-((2-BUTYL-1-((4-CARBOXYPHENYL)METHYL)-1H-IMIDAZOL-5-YL)METHYLENE)-, (E)-, MONOMETHANESULFONATE', '2-THIOPHENEPROPANOIC ACID, .ALPHA.-((2-BUTYL-1-((4-CARBOXYPHENYL)METHYL)-1H-IMIDAZOL-5-YL)METHYLENE)-, (E)-, MONOMETHANESULPHONATE', '2-Thiophenepropanoic acid, alpha-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (alphaE)-, methanesulfonate (1:1)', '4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid methanesulfonate', '4-[[2-Butyl-5-[(E)-2-carboxy-3-(2-thienyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid; methanesulfonic acid', '4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid;methanesulfonic acid.', 'Eprosartan mesylate|SK&F 108566|(?E)-?-[[2-Butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophenepropanoic acid methanesulfonate', 'Eprosartan', 'Eprosartan (mesylate)', '144143-96-4']	424.145678	4.470850000000003	both	mcebio	pluskal_mce_1D1_L11_id
LNDDRUPAICPXIN-GOSISDBHSA-N	LNDDRUPAICPXIN	Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1	Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1	1228690-36-5	"['1228690-36-5', 'AM095 free acid', 'AM095 (free acid)', 'AM-095', 'AM-095 free acid', 'AM 095', '2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid', 'CHEMBL2182052', ""(r)-2-(4'-(3-methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)acetic acid"", ""[1,1'-Biphenyl]-4-acetic acid, 4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl]-"", 'LNDDRUPAICPXIN-GOSISDBHSA-N', 'AM 095 (parent compound)', 'GTPL6988', 'SCHEMBL2288084', 'DTXSID10673108', 'BCP09983', 'EX-A1955', 'BDBM50398127', 'AKOS030525392', 'CS-1129', 'NCGC00378906-02', ""[1,1'-Biphenyl]-4acetic acid,4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl]-"", 'AC-35875', 'BS-14726', 'HY-16040', 'S6633', 'Q27074421', 'Z3247511112', ""(R)-2-(4'-(3-methyl-4-((1-phenylethoxy)carbonylamino)isoxazol-5-yl)biphenyl-4-yl)acetic acid"", ""{4'-[3-Methyl-4-((R)-1-phenyl-ethoxycarbonylamino)-isoxazol-5-yl]-biphenyl-4-yl}-acetic acid"", ""{4'-[3-Methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl][1,1'-biphenyl]-4-yl}acetic acid"", '2-(4-{4-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl]phenyl}phenyl)acetic acid', 'AM-095 free base', 'A14180', '1345614-59-6', 'AM095', 'AM-095 Sodium', 'AM095 sodium', 'sodium;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate', 'CS-1118', 'DTXSID70693387', 'BCP16047', 'EX-A1954', 'AC-35293', 'AM095, >=98% (HPLC)', 'AS-55886', 'HY-16039', ""Sodium {4'-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl][1,1'-biphenyl]-4-yl}acetate"", '1228690-36-5', 'AM095', '1345614-59-6']"	456.168522	4.949040000000004	both	mcebio	pluskal_mce_1D1_L11_id
AHDFWNJLFALBJP-JTQLQIEISA-N	AHDFWNJLFALBJP	Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)NC(CN)Cc2cc(F)c(F)cc2)c1	Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1	1047634-63-8	['1047634-63-8', 'N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide', '(S)-N-(1-amino-3-(3,4-difluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'SCHEMBL1529680', 'CHEMBL3953883', 'BCP15122', 'EX-A1184', 'CS-3326', 'NCGC00390611-01', 'AC-35987', 'HY-15966', 'A927555', 'Q27074327', 'GSK2110183 (hydrochloride)', '2070009-64-0', 'GSK2110183 analog 1 (hydrochloride)', 'GSK2110183 hydrochloride', 'HY-15966A', 'CS-3549', 'MS-28956', 'F85087', 'N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride', '1047634-63-8', 'GSK2110183 analog 1 (hydrochloride)', '2070009-64-0']	444.038994	3.543960000000001	both	mcebio	pluskal_mce_1D1_L11_id
CGPHOZWFSFNOEQ-UHFFFAOYSA-N	CGPHOZWFSFNOEQ	Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1	Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1	5184-64-5	"['5184-64-5', 'ESI-05', '1,3,5-trimethyl-2-(4-methylphenyl)sulfonylbenzene', 'mesityl (4-methylphenyl) sulfone', 'MESITYL P-TOLYL SULFONE', 'NSC116966', '1,3,5-Trimethyl-2-tosylbenzene', 'NSC 116966', 'CHEMBL2313653', '1,3,5-TRIMETHYL-2-(4-METHYLBENZENESULFONYL)BENZENE', 'SCHEMBL9001218', 'DTXSID00297630', 'CGPHOZWFSFNOEQ-UHFFFAOYSA-N', 'BDBM50425555', 'CCG-55157', ""2,4,4',6-Tetramethyldiphenylsulfone"", 'AKOS024338261', 'NSC-116966', 'ESI-05, >=98% (HPLC)', 'MS-23902', 'HY-117656', '1,3,5-trimethyl-2-(p-tolylsulfonyl)benzene', 'CS-0066755', 'E76526', '1,3,5-Trimethyl-2-(Toluene-4-Sulfonyl)-Benzene', 'SR-01000644199-1', 'ESI 05', 'NSC 116966NSC 116966', '1,3,5-Trimethyl-2-[(4-methylphenyl)sulfonyl]benzene', '5184-64-5', 'ESI-05', '5184-64-5']"	274.102751	3.318220000000002	positive	mcebio	pluskal_mce_1D1_L11_id
ZGBGPEDJXCYQPH-UHFFFAOYSA-N	ZGBGPEDJXCYQPH	Cc1c(Nc2cc3c(cc2)ncn(C)c3=O)cc(NC(=O)c2cc(C(C)(C)C#N)ccc2)cc1	Cc1c(Nc2cc3c(cc2)ncn(C)c3=O)cc(NC(=O)c2cc(C(C)(C)C#N)ccc2)cc1	878739-06-1	['878739-06-1', 'AZ 628', 'AZ-628', 'AZ628', '3-(2-Cyanopropan-2-yl)-N-(4-methyl-3-((3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino)phenyl)benzamide', '3-(2-cyanopropan-2-yl)-N-(4-methyl-3-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-ylamino)phenyl)benzamide', 'AZD628', '3-(1-Cyano-1-methylethyl)-N-[3-[(3,4-dihydro-3-methyl-4-oxo-6-quinazolinyl)amino]-4-methylphenyl]benzamide', '3-(Cyano-dimethyl-methyl)-N-[4-methyl-3-(3-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylamino)-phenyl]-benzamide', 'CHEMBL2144069', '3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide', '560S6B5D79', 'Benzamide, 3-(1-cyano-1-methylethyl)-N-(3-((3,4-dihydro-3-methyl-4-oxo-6-quinazolinyl)amino)-4-methylphenyl)-', '3-(2-Cyanopropan-2-Yl)-N-{4-Methyl-3-[(3-Methyl-4-Oxo-3,4-Dihydroquinazolin-6-Yl)amino]phenyl}benzamide', 'UNII-560S6B5D79', 'B1E', 'MLS006010314', 'GTPL8475', 'SCHEMBL4209241', 'CHEBI:91354', 'DTXSID70236677', 'EX-A302', 'ZGBGPEDJXCYQPH-UHFFFAOYSA-N', 'HMS3265I11', 'HMS3265I12', 'HMS3265J11', 'HMS3265J12', 'HMS3656F21', 'HMS3743G19', 'BCP02117', 'BDBM50430022', 'MFCD17392577', 'NSC782007', 's2746', 'AKOS016011304', 'BCP9000346', 'CCG-264992', 'CS-0091', 'NSC-782007', 'SB19421', 'NCGC00250380-01', 'NCGC00250380-03', 'NCGC00250380-10', '3-(1-cyano-1-methylethyl)-N-{4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl}benzamide', 'AC-26863', 'BS-42436', 'HY-11004', 'SMR004701380', 'DB-365376', 'SW219448-1', 'J-510421', 'BRD-K05804044-001-01-1', 'Q27074677', '1007871-84-2', '3-(1-Cyano-1-methylethyl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide', 'FT-0700393', '878739-06-1', 'AZ 628', '878739-06-1']	451.200825	4.204510000000004	both	mcebio	pluskal_mce_1D1_L11_id
XCFRUAOZMVFDPQ-AWEZNQCLSA-N	XCFRUAOZMVFDPQ	Cc1c2[nH]c(=O)c3c(ccs3)c2c(-c2ccc(C(C)CN(C)C)cc2)c(O)c1	Cc1c2[nH]c(=O)c3c(ccs3)c2c(-c2ccc([C@@H](C)CN(C)C)cc2)c(O)c1	OTS964	['OTS964', 'OTS-964', '1338545-07-5', '(R)-9-(4-(1-(dimethylamino)propan-2-yl)phenyl)-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one', 'GTPL7813', 'SCHEMBL2548561', 'CHEMBL3672369', 'NSC787880', 'NSC791663', 'NSC-787880', 'NSC-791663', 'NCGC00484799-01', 'HY-19718', 'CS-0016453', 'Q27088219', '(9aM)-9-{4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl}-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one', '9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one', '9-{4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl}-8-hydroxy-6-methyl-4H,5H-thieno[2,3-c]quinolin-4-one', 'NK3', 'OTS964 (hydrochloride)', 'A14331', 'OTS964 hydrochloride', '(R)-9-(4-(1-(dimethylamino)propan-2-yl)phenyl)-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one hydrochloride', '9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride', 'SCHEMBL15092325', 'BCP28759', 'EX-A1467', 'CS-5121', 'AC-29895', 'AS-55866', 'HY-12467', 'C72349', 'OTS964', 'OTS964 (hydrochloride)', '1338545-07-5']	392.155849	4.180120000000004	positive	mcebio	pluskal_mce_1D1_L11_id
ITDBPOSLOROLMT-UHFFFAOYSA-N	ITDBPOSLOROLMT	Cc1ccc(CN(Cc2ccc(-c3ccccc3S(=O)(=O)NC#N)cc2)C(=O)c2ccccc2Cl)cc1	Cc1ccc(CN(Cc2ccc(-c3ccccc3S(=O)(=O)NC#N)cc2)C(=O)c2ccccc2Cl)cc1	1019331-10-2	"['1019331-10-2', 'S0859', ""2-Chloro-N-((2'-(N-cyanosulfamoyl)-[1,1'-biphenyl]-4-yl)methyl)-N-(4-methylbenzyl)benzamide"", ""2-chloro-N-((2'-(N-cyanosulfamoyl)biphenyl-4-yl)methyl)-N-(4-methylbenzyl)benzamide"", '2-Chloro-N-({4-[2-(cyanosulfamoyl)phenyl]phenyl}methyl)-N-[(4-methylphenyl)methyl]benzamide', ""Benzamide, 2-chloro-N-[[2'-[(cyanoamino)sulfonyl][1,1'-biphenyl]-4-yl]methyl]-N-[(4-methylphenyl)methyl]-"", '2-chloro-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzamide', 'C29H24ClN3O3S', ""2-CHLORO-N-{[2'-(CYANOSULFAMOYL)-[1,1'-BIPHENYL]-4-YL]METHYL}-N-[(4-METHYLPHENYL)METHYL]BENZAMIDE"", 'CHEMBL3775958', 'SCHEMBL22189163', 'DTXSID90742624', 'BCP06882', 'EX-A1457', 'MFCD23136018', 'AKOS025149449', 'AC-35231', 'AS-16469', 'HY-15529', 'S 0859', ""2-Chloro-N-{[2'-(cyanosulfamoyl)[1,1'-biphenyl]-4-yl]methyl}-N-[(4-methylphenyl)methyl]benzamide"", 'J3.550.564D', 'S-0589', '1019331-10-2', 'S0859', '1019331-10-2']"	529.12269	5.210530000000005	both	mcebio	pluskal_mce_1D1_L11_id
NODCQQSEMCESEC-UHFFFAOYSA-N	NODCQQSEMCESEC	FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1	FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1	PLX647	['PLX647', '873786-09-5', 'PLX-647', '5-(1h-Pyrrolo[2,3-B]pyridin-3-Ylmethyl)-N-[4-(Trifluoromethyl)benzyl]pyridin-2-Amine', '5-((1H-Pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-(4-(trifluoromethyl)benzyl)pyridin-2-amine', 'CHEMBL4224714', '5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine', '5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinamine', '5-({1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[4-(trifluoromethyl)phenyl]methyl}pyridin-2-amine', '4hvs', 'SCHEMBL1268018', 'EX-A586', 'BCP15182', 'BDBM50460038', 'MFCD28100808', 'AKOS026750267', 'CS-3984', 'NCGC00371004-04', 'NCGC00481596-01', 'AC-35285', 'AS-16576', 'HY-13838', 'FT-0700390', 'A857023', 'J-690377', 'Q27456207', '[5-(1H-Pyrrolo[2,3-b]pyridin-3-ylmethyl)-pyridin-2-yl]-(4-trifluoromethyl-benzyl)-amine', 'DA-41001', 'PLX647', 'PLX647', '873786-09-5']	382.140531	4.151730000000002	positive	mcebio	pluskal_mce_1D1_L11_id
DHUAGGSHTKPOHU-UHFFFAOYSA-N	DHUAGGSHTKPOHU	O=C1NCCSc2c1sc1c2cc(O)cc1	O=C1NCCSc2c1sc1c2cc(O)cc1	kb NB 142-70	['kb NB 142-70', '1233533-04-4', '3,4-Dihydro-9-hydroxy-[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one', 'kb-NB142-70', '3,4-Dihydro-9-hydroxy-[1]benzothieno-[2,3-f]-1,4-thiazepin-5(2H)-one', 'CHEMBL1672571', '9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one', '4-Hydroxy-8,14-dithia-11-azatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one', '9-hydroxy-3,4-dihydrobenzo[4,5]thieno[2,3-f][1,4]thiazepin-5(2H)-one', '6-Cyclopropyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)isoquinolin-1(2H)-', 'DHUAGGSHTKPOHU-UHFFFAOYSA-N', 'GTPL9369', 'SCHEMBL9920595', 'DTXSID10669824', 'HMS3740G15', 'BCP06729', 'EX-A2497', 'BDBM50336960', 'AKOS024457899', 'CS-1091', 'NCGC00241412-01', 'NCGC00241412-08', 'AS-16549', 'HY-15528', 'DB-293869', 'kb-NB142-70, >=97% (HPLC)', 'A899022', 'J-004926', '9-Hydroxy-3,4-dihydro[1]benzothieno[2,3-f][1,4]thiazepin-5(2H)-one', '4-HYDROXY-8,14-DITHIA-11-AZATRICYCLO[7.5.0.0(2),?]TETRADECA-1(9),2,4,6-TETRAEN-10-ONE', 'MFCD18086915', '9-Hydroxy-3,4-dihydro-2H-[1]-benzothiolo[2,3-f][1,4]thiazepin-5-one', 'kb NB 142-70', 'kb NB 142-70', '1233533-04-4']	251.007471	1.38885	positive	mcebio	pluskal_mce_1D1_L11_id
RSAQARAFWMUYLL-UHFFFAOYSA-N	RSAQARAFWMUYLL	Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2	Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2	41276-02-2	['41276-02-2', 'TIC 10', 'TIC-10', 'TIC10', '7-Benzyl-10-(2-methylbenzyl)-2,3,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(10H)-one', 'TIC-10 Isomer', 'NSC350625', '41276-02-2 (TIC10 isomer)', '7-benzyl-10-(2-methylbenzyl)-2,6,7,8,9,10-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(3H)-one', 'TIC10isomer', 'ONC201 isomer', 'NCIStruc1_001799', 'NCIStruc2_001940', '2,6,7,8,9,10-Hexahydro-10-[(2-methylphenyl)methyl]-7-(phenylmethyl)-imidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(3H)-one', 'CHEMBL1488771', 'SCHEMBL13559495', 'DTXSID30319793', 'HMS3653M07', 'BCP20950', 'CCG-37418', 'MFCD25976764', 'NCGC00014802', 'NCI350625', 's7127', 'AKOS027276446', 'CS-1738', 'NCGC00014802-02', 'NCGC00014802-05', 'NCGC00097903-01', 'AC-32687', 'AS-74671', 'HY-15615', 'NCI60_003126', 'FT-0698402', 'SW219835-1', 'A899672', '11-BENZYL-2-[(2-METHYLPHENYL)METHYL]-2,4,7,11-TETRAAZATRICYCLO[7.4.0.0(3),?]TRIDECA-1(9),3-DIEN-8-ONE', '11-Benzyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3-dien-8-one', 'TIC10 isomer', '41276-02-2', 'TIC10 isomer', '41276-02-2']	386.210661	3.004690000000002	positive	mcebio	pluskal_mce_1D1_L11_id
JFRJCQJVFMHZOO-QZHHGCDDSA-N	JFRJCQJVFMHZOO	NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3c4ncn(C5OC(CO)C(O)C5O)c4ncn3)cc2)cc1	NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4ncn3)cc2)cc1	Adenosine amine congener	['Adenosine amine congener', '96760-69-9', 'N-(2-Aminoethyl)-2-(4-(2-(4-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)phenyl)acetamido)phenyl)acetamide', 'CHEMBL1512545', 'ADAC', 'N-(4-(2-((4-(2-((2-Aminoethyl)amino)-2-oxoethyl)phenyl)amino)-2-oxoethyl)phenyl)adenosine', 'BDBM50396917', '6-Adac', 'Adenosine amine congener hydrate', 'C28H32N8O6', '6-Adac; ADAC', 'MLS002153192', 'CHEMBL603401', 'SCHEMBL3486807', 'Adenosine amine congener  hydrate', 'DTXSID60914331', 'HMS2231C21', 'EX-A3621', 'WDA76069', 'BDBM50367265', 'MFCD00055047', 'AKOS030573826', 'NCGC00163296-01', 'BS-18279', 'N-(2-aminoethyl)-2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide', 'SMR001230680', 'HY-128064', 'CS-0095160', 'D81776', 'A848842', 'N(6)-(4-((((2-aminoethyl)amino)carbonyl)methyl)phenyl)adenosine', 'Adenosine, N-(4-(2-((4-(2-((2-aminoethyl)amino)-2-oxoethyl)phenyl)amino)-2-oxoethyl)phenyl)-', 'N-{4-[(2-Amino-ethylcarbamoyl)-methyl]-phenyl}-2-{4-[9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ylamino]-phenyl}-acetamide', 'N-{4-[2-(4-{2-[(2-Aminoethyl)imino]-2-hydroxyethyl}anilino)-2-oxoethyl]phenyl}-9-pentofuranosyl-9H-purin-6-amine', 'N6-[4-[[[4-[[[(2-Aminoethyl)amino]carbonyl]methyl]-anilino]carbonyl]methyl]phenyl]adenosine', 'N-[4-[[[[4-[[[(2-Aminoethyl)amino]carbonyl]methyl]phenyl]amino]carbonyl]methyl]phenyl]adenosine', 'Adenosine amine congener', 'Adenosine amine congener', '96760-69-9']	576.244481	-1.6996699999999956	both	mcebio	pluskal_mce_1D1_L12_id
VZCYOOQTPOCHFL-OWOJBTEDSA-N	VZCYOOQTPOCHFL	O=C(O)C=CC(=O)O	O=C(O)/C=C/C(=O)O	fumaric acid	['fumaric acid', '110-17-8', 'trans-Butenedioic acid', 'Allomaleic acid', 'fumarate', 'Lichenic acid', 'Boletic acid', '(2E)-but-2-enedioic acid', '2-Butenedioic acid', 'Tumaric acid', 'trans-1,2-Ethylenedicarboxylic acid', '(E)-2-Butenedioic acid', 'Allomalenic acid', 'But-2-enedioic acid', 'trans-2-Butenedioic acid', 'Butenedioic acid', 'Fumaricum acidum', '2-Butenedioic acid, (E)-', 'Kyselina fumarova', '2-Butenedioic acid (E)-', 'USAF EK-P-583', 'Butenedioic acid, (E)-', 'FEMA No. 2488', '(2E)-2-butenedioic acid', 'Caswell No. 465E', 'FEMA Number 2488', 'NSC-2752', 'Fumarsaeure', '(E)-but-2-enedioic acid', 'Allomaleic-acid', 'Boletic-acid', '2-Butenedioic acid (2E)-', '1,2-Ethylenedicarboxylic acid, (E)', 'CCRIS 1039', 'HSDB 710', '2-(E)-Butenedioic acid', 'trans-but-2-enedioic acid', 'U-1149', '(E)-Butenedioic acid', '1,2-Ethenedicarboxylic acid, trans-', 'EPA Pesticide Chemical Code 051201', '6915-18-0', 'AI3-24236', 'EINECS 203-743-0', 'BRN 0605763', 'Fumaric acid (NF)', 'Fumaric acid [NF]', 'INS NO.297', 'DTXSID3021518', 'UNII-88XHZ13131', 'CHEBI:18012', 'INS-297', 'NSC2752', 'ethylenedicarboxylic acid', 'Maleic-2,3-d2 acid', '88XHZ13131', 'E297', 'DTXCID601518', 'Maleic acid-2,3-13C2', 'E-297', '2(TRANS)-BUTENEDIOIC ACID', 'EC 203-743-0', 'FC 33', '4-02-00-02202 (Beilstein Handbook Reference)', 'MFCD00002700', 'fum', 'Lichenic acid (VAN)', 'FUMARIC ACID (II)', 'FUMARIC ACID [II]', '(E)-2-Butenedioate', 'Fumaric acid 1000 microg/mL in Acetonitrile:Water', 'Kyselina fumarova [Czech]', 'FUMARIC ACID (MART.)', 'FUMARIC ACID [MART.]', 'FUMARIC ACID (USP-RS)', 'FUMARIC ACID [USP-RS]', '(2E)-but-2-enedioate', 'FUMARIC ACID (USP IMPURITY)', 'FUMARIC ACID [USP IMPURITY]', 'Donitic acid', 'but-2-enedioicacid', 'CAS-110-17-8', 'fumarate, 10', 'trans-1,2-Ethenedicarboxylic acid', 'MALIC ACID IMPURITY A (EP IMPURITY)', 'MALIC ACID IMPURITY A [EP IMPURITY]', '(E)-1,2-Ethylenedicarboxylic acid', 'trans-1,2-Ethylenediccarboxylic acid', 'E-2-Butenedioic acid', 'Fumaric acid (8CI)', '26099-09-2', 'FC 33 (acid)', 'SODIUM AUROTHIOMALATE IMPURITY B (EP IMPURITY)', 'SODIUM AUROTHIOMALATE IMPURITY B [EP IMPURITY]', 'Futrans-2-Butenedioic Acid', 'fumarsaure', 'Allomaleate', 'Boletate', 'Lichenate', 'Acido lichenico', 'fumeric acid', 'Acido boletico', 'Acido fumarico', 'Acido allomaleico', 'trans-Butenedioate', 'NCGC00091192-02', 'Fumaric Acid,(S)', 'trans-2-Butendisaure', 'trans-2-Butenedioate', '2-(E)-Butenedioate', 'Fumaric acid, 99%', 'Acido trans butendioico', 'trans-Ethylendicarbonsaure', '(Trans)-butenedioic acid', 'F0067', 'Fumaric acid, >=99%', 'FEMA Number: 2488', 'bmse000083', 'FUMARIC ACID [MI]', 'WLN: QV1U1VQ-T', 'FUMARIC ACID [FCC]', 'SCHEMBL1177', 'FUMARIC ACID [FHFI]', 'FUMARIC ACID [HSDB]', 'FUMARIC ACID [INCI]', 'FUMARIC ACID [VANDF]', 'MLS002454406', '1,2-ethylenedicarboxylic acid', '2-butenedioic acid, (2E)-', '(2E)-2-Butenedioic acid #', 'FUMARIC ACID [WHO-DD]', 'CHEMBL503160', 'FUMARICUM ACIDUM [HPUS]', 'trans-1,2-Ethylenedicarboxylate', 'BDBM26122', 'CHEBI:22958', 'HMS2270C12', 'Pharmakon1600-01301022', 'Fumaric acid, >=99.0% (T)', 'AMY30339', 'STR02646', 'Acido trans 1,2-etenedicarbossilico', 'Tox21_201769', 'Tox21_302826', '2-Butenedioic acid (2E)- (9CI)', 'Acido trans 1,2-etilendicarbossilico', 'Fumaric acid, >=99%, FCC, FG', 'NSC760395', 's4952', 'AKOS000118896', 'Fumaric acid, qNMR Standard for DMSO', 'CCG-266065', 'CS-W016599', 'DB01677', 'HY-W015883', 'NSC-760395', 'USEPA/OPP Pesticide Code: 051201', 'NCGC00091192-01', 'NCGC00091192-03', 'NCGC00256360-01', 'NCGC00259318-01', 'BP-13087', 'Fumaric acid, tested according to USP/NF', 'LS-12976', 'SMR000112117', 'Fumaric acid, puriss., >=99.5% (T)', 'NS00074156', 'EN300-17996', 'Fumaric acid, Vetec(TM) reagent grade, 99%', '1, (E)', 'C00122', 'D02308', 'D85166', 'Q139857', 'Fumaric acid, BioReagent, suitable for cell culture', 'J-002389', 'Fumarate; 2-Butenedioic acid; Trans-Butenedioic acid', 'Z57127460', 'F8886-8257', 'Fumaric acid, certified reference material, TraceCERT(R)', '26B3632D-E93F-4655-90B0-3C17855294BA', 'Fumaric acid, anhydrous, free-flowing, Redi-Dri(TM), >=99%', 'Fumaric acid, European Pharmacopoeia (EP) Reference Standard', 'Fumaric acid, United States Pharmacopeia (USP) Reference Standard', 'Fumaric Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '123548-45-8', 'Maleic Acid (MA)', 'Fumaric Acid (FA)', 'Fumaric Acid (Fragrance Grade)', '2079-89-2', '3-Aminopropionitrile fumarate (2:1)', '3-Aminopropanenitrile hemifumarate', 'BAPN fumarate', 'Bis(3-aminopropiononitrile) fumarate', 'Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1)', '3-Aminopropionitrile, fumarate', 'beta-Aminopropionitrile, fumarate', 'Di-beta-aminopropionitrile fumarate', 'Propionitrile, 3-amino-, fumarate (2:1)', '1O0893POYK', 'NCGC00093569-01', '3-aminopropanenitrile;but-2-enedioic acid', '3-Aminopropionitrile fumarate salt', '2-cyanoethylamine hemifumarate', 'DTXSID0045751', 'Bis(3-aminopropionitrile) fumarate', 'Propionitrile, 3-amino-, fumarate', 'EINECS 218-208-7', 'b-aminopropionitrile fumarate', 'UNII-1O0893POYK', 'Di-b-aminopropionitrile fumarate', '3-Aminopropanenitrilehemifumarate', 'CHEMBL1315165', 'CHEBI:91084', 'DTXCID801476014', 'HMS3260K11', '3-Aminopropionitrile fumarate 2:1', 'b-Ammoniumpropionitrile hemifumarate', 'beta-aminopropionitrile hemifumarate', 'Tox21_111209', 'Tox21_500055', 'MFCD00078321', 's5340', 'AKOS004910334', 'CCG-204150', 'LP00055', 'NCGC00260740-01', '.BETA.-AMINOPROPIONITRILE FUMARATE', 'AS-68735', 'LS-13844', 'CAS-2079-89-2', 'HY-107829', 'A0796', 'CS-0030705', 'DI-.BETA.-AMINOPROPIONITRILE FUMARATE', 'EU-0100055', '3-Aminopropionitrile fumarate salt, metabolite', 'A 3134', '.BETA.-AMMONIUMPROPIONITRILE HEMIFUMARATE', 'A879421', 'SR-01000076248', 'bis(2-cyanoethan-1-aminium) (2E)-but-2-enedioate', 'FUMARIC ACID, SALT WITH 3-AMINOPROPIONITRILE', 'J-013637', 'SR-01000076248-1', '(2E)-but-2-enedioic acid; bis(3-aminopropanenitrile)', 'Q27163052', 'PROPANENITRILE, 3-AMINO-, (E)-2-BUTENEDIOATE (2:1)', 'Di--aminopropionitrile fumarate; -Aminopropionitrile fumarate; -Ammoniumpropionitrile hemifumarate', 'Di-β-aminopropionitrile fumarate; β-Aminopropionitrile fumarate; β-Ammoniumpropionitrile hemifumarate', 'fumaric acid', '3-Aminopropionitrile fumarate (2:1)', '2079-89-2']	116.010959	-0.2881999999999998	missing	mcebio	pluskal_mce_1D1_L12_id
VXPGAZJVEWWXED-UHFFFAOYSA-N	VXPGAZJVEWWXED	Cc1cc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)ncc1	Cc1cc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)ncc1	BoNT-IN-1	['BoNT-IN-1', '694443-03-3', 'VC-3033', 'CHEMBL3112887', '(Z)-1-(4-Chloro-phenyl)-3-(3-hydroxy-phenylamino)-but-2-en-1-one', '2-Methyl-7-[(4-methyl-pyridin-2-ylamino)-(2-nitro-phenyl)-methyl]-quinolin-8-ol', 'CBKinase1_002903', 'CBKinase1_015303', '2-methyl-7-[[(4-methylpyridin-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol', 'SCHEMBL17799220', 'BDBM50447153', 'AKOS000357525', 'AKOS030259740', 'AKOS040741445', 'CS-4931', 'HY-18671', 'MS-26798', 'F85270', 'BRD-A01967331-001-01-4', '2-METHYL-7-{[(4-METHYLPYRIDIN-2-YL)AMINO](2-NITROPHENYL)METHYL}QUINOLIN-8-OL', 'BoNT-IN-1', 'BoNT-IN-1', '694443-03-3']	400.153541	3.191050000000001	positive	mcebio	pluskal_mce_1D1_L12_id
ZZWWXIBKLBMSCS-FQEVSTJZSA-N	ZZWWXIBKLBMSCS	COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1	COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1	Firsocostat	['Firsocostat', '1434635-54-7', 'ND-630', 'GS-ACC', 'NDI-010976', 'GS-0976', 'Firsocostat [USAN]', 'XE10NJQ95M', '(R)-2-(1-(2-(2-methoxyphenyl)-2-((tetrahydro-2H-pyran-4-yl)oxy)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-2-methylpropanoic acid', '2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid', 'Firsocostat(ND-630,GS-0976)', 'ND 630', '2-(1-((2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno(2,3-d)pyrimidin-3-yl)-2-methylpropanoic acid', '2-{1-[(2R)-2-(2-METHOXYPHENYL)-2-(OXAN-4-YLOXY)ETHYL]-5-METHYL-6-(1,3-OXAZOL-2-YL)-2,4-DIOXOTHIENO[2,3-D]PYRIMIDIN-3-YL}-2-METHYLPROPANOIC ACID', 'FIRSOCOSTAT [INN]', 'Firsocostat (USAN/INN)', 'UNII-XE10NJQ95M', 'Firsocostat (GS-0976)', 'FIRSOCOSTAT [WHO-DD]', 'SCHEMBL14945041', 'C28H31N3O8S', 'GTPL10645', '2-{1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-3-yl}-2-methylpropanoic acid', 'AMY16826', 'EX-A2586', 's8893', 'WHO 10738', 'AKOS037648731', 'CS-6509', 'AC-31460', 'BS-15388', 'HY-16901', 'ND-630; NDI-010976; Firsocostat', 'D11640', '1,4-DIHYDRO-1-((2R)-2-(2-METHOXYPHENYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)OXY)ETHYL)-.ALPHA.,.ALPHA.,5-TRIMETHYL-6-(2-OXAZOLYL)-2,4-DIOXOTHIENO(2,3-D)PYRIMIDINE-3(2H)-ACETIC ACID', '1,4-Dihydro-1-((2R)-2-(2-methoxyphenyl)-2-((tetrahydro-2H-pyran-4-yl)oxy)ethyl)-alpha,alpha,5-trimethyl-6-(2-oxazolyl)-2,4-dioxothieno(2,3-d)pyrimidine-3(2H)-acetic acid', 'THIENO(2,3-D)PYRIMIDINE-3(2H)-ACETIC ACID, 1,4-DIHYDRO-1-((2R)-2-(2-METHOXYPHENYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)OXY)ETHYL)-.ALPHA.,.ALPHA.,5-TRIMETHYL-6-(2-OXAZOLYL)-2,4-DIOXO-', 'ND 630;ND630', '2-[1-[(R)-beta-[(Tetrahydro-2H-pyran-4-yl)oxy]-2-methoxyphenethyl]-2,4-dioxo-5-methyl-6-(oxazole-2-yl)-1,2-dihydrothieno[2,3-d]pyrimidine-3(4H)-yl]-2-methylpropanoic acid', 'ND-630; GS-0976; NDI-010976', 'Firsocostat', 'Firsocostat', '1434635-54-7']	569.183186	4.372830000000003	both	mcebio	pluskal_mce_1D1_L12_id
AMAOXEGBJHLCSF-CQSZACIVSA-N	AMAOXEGBJHLCSF	CCC1NC(=O)N(c2cnc(Oc3cc(OC)c(C)cc3)cc2)C1=O	CC[C@H]1NC(=O)N(c2cnc(Oc3cc(OC)c(C)cc3)cc2)C1=O	AUT1	['AUT1', '1311136-84-1', '5R-ethyl-3-[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]-2,4-imidazolidinedione', '(5R)-5-Ethyl-3-(6-{[4-methyl-3-(methyloxy)phenyl]oxy}-3-pyridinyl)-2,4-imidazolidinedione', '(5R)-5-ethyl-3-[6-(3-methoxy-4-methylphenoxy)pyridin-3-yl]imidazolidine-2,4-dione', '(R)-5-Ethyl-3-(6-(3-methoxy-4-methylphenoxy)pyridin-3-yl)imidazolidine-2,4-dione', 'AUT-1', 'SCHEMBL1982377', 'CHEMBL4081326', 'EX-A2994', 'ZB1521', 'AKOS040758721', 'AC-35649', 'MS-25213', 'HY-117639', 'CS-0066686', 'G16708', '(5R)-5-ethyl-3-[6-(3-methoxy-4-methyl-phenoxy)pyridin-3-yl]imidazolidine-2,4-dione', '(5R)-5-Ethyl-3-[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]-2,4-imidazolidinedione', 'WY9', 'AUT1', 'AUT1', '1311136-84-1']	341.137556	1.2031699999999996	positive	mcebio	pluskal_mce_1D1_L12_id
SIIPNDKXZOTLEA-UHFFFAOYSA-N	SIIPNDKXZOTLEA	COc1c(NS(=O)(=O)c2c(O)c(Cl)cc(Cl)c2)cc(-c2ccccc2)cc1	COc1c(NS(=O)(=O)c2c(O)c(Cl)cc(Cl)c2)cc(-c2ccccc2)cc1	943962-47-8	"['943962-47-8', 'BMS-303141', 'BMS303141', 'BMS 303141', ""3,5-dichloro-2-hydroxy-N-(4-methoxy-[1,1'-biphenyl]-3-yl)benzenesulfonamide"", 'BMS30314', '3,5-dichloro-2-hydroxy-N-(2-methoxy-5-phenylphenyl)benzenesulfonamide', 'CHEMBL399379', '3,5-dichloro-2-hydroxy-N-(4-methoxybiphenyl-3-yl)benzenesulfonamide', ""3,5-Dichloro-2-hydroxy-N-(4-methoxy[1,1'-biphenyl]-3-yl)-benzenesulfonamide"", 'C19H15Cl2NO4S', ""3,5-DICHLORO-2-HYDROXY-N-{4-METHOXY-[1,1'-BIPHENYL]-3-YL}BENZENESULFONAMIDE"", 'SCHEMBL16111544', 'CHEBI:95014', 'GTPL12855', 'EX-A119', 'HMS3740O11', 'HMS3873N03', 'AMY16365', 'BCP06495', 'BDBM50209010', 'BMS 30314', 'MFCD25976797', 'AKOS026750433', 'CS-2039', 'NCGC00371135-01', 'NCGC00371135-08', 'AC-35435', 'AS-16774', 'DA-35018', 'HY-16107', 'F17365', 'A859442', 'J-690403', 'BRD-K43620258-001-01-6', 'Q27166773', '3,5-dichloro-2-hydroxy-N-(2-methoxy-5-phenylphenyl)benzene-1-sulfonamide', '3,5-dichloro-2-hydroxy-N-(4-methoxy-biphenyl-3-yl)-benzenesulfonamide', '3,5-Dichloro-2-hydroxy-N-(4-methoxy[1,1a?biphenyl]-3-yl)-benzenesulfonamide', 'FT-0700511', '3,5-dichloro-2-hydroxy-N-(4-methoxy-[1,1-biphenyl]-3-yl)benzenesulfonamide', '943962-47-8', 'BMS-303141', '943962-47-8']"	423.009884	3.381940000000002	negative	mcebio	pluskal_mce_1D1_L12_id
GNSVFEJLUPMLCZ-IXCJQBJRSA-N	GNSVFEJLUPMLCZ	CCC(COc1c(C2CCN(C(=O)C(Cc3c(Cl)cc(Cl)cc3)NC(=O)N3CCCC3)CC2)nccc1)N1CCCC1	CC[C@H](COc1c(C2CCN(C(=O)[C@@H](Cc3c(Cl)cc(Cl)cc3)NC(=O)N3CCCC3)CC2)nccc1)N1CCCC1	SNT-207858 (free base)	['SNT-207858 (free base)', '1104662-66-9', 'SNT-207858', 'N-((R)-3-(2,4-Dichlorophenyl)-1-oxo-1-(4-(3-((R)-2-(pyrrolidin-1-yl)butoxy)pyridin-2-yl)piperidin-1-yl)propan-2-yl)pyrrolidine-1-carboxamide', 'N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]pyridin-2-yl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide', 'SCHEMBL13132326', 'HY-11030A', 'AKOS040738543', 'MS-30750', 'CS-0103996', 'G17039', 'SNT-207858 (free base)', 'SNT-207858 (free base)', '1104662-66-9']	615.274296	5.1924700000000055	positive	mcebio	pluskal_mce_1D1_L12_id
ZXBFYBLSJMEBEP-UHFFFAOYSA-N	ZXBFYBLSJMEBEP	COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1	COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1	JI-101	"['JI-101', '900573-88-8', 'CGI-1842', ""Urea, N-(1-((2-amino-4-pyridinyl)methyl)-1H-indol-4-yl)-N'-(5-bromo-2-methoxyphenyl)-"", 'Angiogenesis inhibitor ji-101', '980M4N37DH', '1-[1-[(2-aminopyridin-4-yl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea', '1-(1-((2-AMINOPYRIDIN-4-YL)METHYL)-1H-INDOL-4-YL)-3-(5-BROMO-2-METHOXYPHENYL)UREA', '1-(1-((2-aminopyridin-4-yl)methyl)-1H-indol-4-yl)-3-(5-bromo-2-methoxyphenyl)urea.', 'UNII-980M4N37DH', 'SCHEMBL5585996', 'CHEMBL3545155', 'BCP16892', 'EX-A2371', 'JI 101', 'MFCD26142530', 'NSC762381', 'NSC801003', 'AKOS030526978', 'CS-5636', 'DB12744', 'JI-?101', 'NSC-762381', 'NSC-801003', 'SB16904', 'AC-36045', 'BS-17924', 'HY-16265', 'NS00072234', 'A916666', 'Q27272064', '3-{1-[(2-AMINOPYRIDIN-4-YL)METHYL]INDOL-4-YL}-1-(5-BROMO-2-METHOXYPHENYL)UREA', 'JI101', 'J3.513.049G', 'A13545', 'JI-101', 'JI-101', '900573-88-8']"	465.080037	2.994530000000002	both	mcebio	pluskal_mce_1D1_L12_id
MNULEGDCPYONBU-AWJDAWNUSA-N	MNULEGDCPYONBU	CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C	CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C	05HQS4AI99	"['05HQS4AI99', '579-13-5', 'Oligomycin A', 'EINECS 209-437-3', 'UNII-05HQS4AI99', 'BRN 5702132', 'RP-32705', 'MCH-32', 'CHEBI:28285', 'NSC 717694', 'NSC-717694', 'MCH 32', 'OLIGOMYCIN-A', ""(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione"", 'DTXSID80891317', ""(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-((2R)-2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro(2,26-dioxabicyclo(23.3.1)nonacosa-4,18,20-triene-27,2'-pyran)-3,9,13-trione"", 'Oligomycin A from Streptomyces diastatochromogenes', 'OLIGOMYCIN A [MI]', 'CHEMBL1255855', 'SCHEMBL21863699', 'DTXCID301030473', 'EX-A2133', 'BDBM50442906', 'AKOS037748854', 'AC-35836', 'BS-17677', 'HY-16589', 'CS-0007502', 'Q27236113', ""(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-((R)-2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-pyran]-4,18,20-triene-3,9,13-trione"", ""(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione"", '05HQS4AI99', 'Oligomycin A', '579-13-5']"	790.523113	5.882600000000007	both	mcebio	pluskal_mce_1D1_L12_id
NJFVQMRYJZHGME-UHFFFAOYSA-N	NJFVQMRYJZHGME	O=C(Nc1c(O)ccc(C(F)(F)F)c1)Nc1c(O)ccc(C(F)(F)F)c1	O=C(Nc1c(O)ccc(C(F)(F)F)c1)Nc1c(O)ccc(C(F)(F)F)c1	448895-37-2	"['448895-37-2', 'NS1643', '1,3-Bis(2-hydroxy-5-(trifluoromethyl)phenyl)urea', 'NS-1643', 'NS 1643', '1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea', 'C15H10F6N2O3', ""N,N'-Bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea"", '0I579CNG0I', '1,3-Bis(2-hydroxy-5-trifluoromethylphenyl)urea', 'MFCD08705418', ""Urea, N,N'-bis(2-hydroxy-5-(trifluoromethyl)phenyl)-"", 'UNII-0I579CNG0I', 'GTPL2308', 'SCHEMBL1462428', 'CHEMBL1514181', 'DTXSID00436481', 'NJFVQMRYJZHGME-UHFFFAOYSA-N', 'AMY36462', 'BCP15446', 'EX-A4161', 'YSA89537', 'HB1066', 's5773', 'AKOS016007392', 'NCGC00165838-01', 'AS-55847', 'HY-16916', 'NS1643, >=98% (HPLC), solid', 'N11077', ""N,N'-Bis[2-hydroxy-5-(trifluoromethy l)phenyl]urea"", ""N,N'-Bis[2-hydroxy-5-(trifluoromethyl)phenyl] urea"", 'Q27088049', '448895-37-2', 'NS1643', '448895-37-2']"	380.059562	2.9839400000000005	negative	mcebio	pluskal_mce_1D1_L12_id
TXZPMHLMPKIUGK-UHFFFAOYSA-N	TXZPMHLMPKIUGK	COc1ccccc1S(=O)(=O)Nc1cc2c(cc1)NC(=O)N(C)C2	COc1ccccc1S(=O)(=O)Nc1cc2c(cc1)NC(=O)N(C)C2	PFI-1	['PFI-1', '1403764-72-6', '2-Methoxy-N-(3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinazolin-6-Yl)benzenesulfonamide', 'PFI-1 (PF-6405761)', 'PF-6405761', 'PF-06405761', 'PFI 1', 'HY-16586', 'CHEMBL2179387', 'MFCD22580416', '2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide', 'QCR-192', 'GTPL7523', 'SCHEMBL14721611', 'CHEBI:95079', 'DTXSID90744264', 'EX-A480', '4e96', 'HMS3426C13', 'HMS3651E05', 'BCP07505', 'BDBM50399434', 'NSC768123', 'NSC777448', 's1216', 'AKOS024458163', 'CCG-268000', 'CS-1362', 'NSC-768123', 'NSC-777448', 'SB19334', '2-Methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfon amide', 'PFI-1, >=98% (HPLC)', 'NCGC00344624-13', 'NCGC00344624-17', 'PFI-1(PF-6405761)', 'AC-32714', 'AS-16355', 'BP-25371', 'DA-45320', 'SY347010', 'PFI-1 (PF-06405761)', 'PFI-1 (PF-6405761)?', 'SW219427-1', 'PF 06405761', 'EN300-6493136', 'J-007379', 'Q27088338', 'Z1730011930', '2-methoxy-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzenesulfonamide', '2-Methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydro-quinazolin-6-yl)-bezenesulfonamide', 'PFI1', 'FT-0696776', 'PFI-1', 'PFI-1', '1403764-72-6']	347.093977	1.08695	negative	mcebio	pluskal_mce_1D1_L13_id
DNTSIBUQMRRYIU-UHFFFAOYSA-N	DNTSIBUQMRRYIU	O=C(Nc1ccccc1)c1c(Cl)ccc([N+](=O)[O-])c1	O=C(Nc1ccccc1)c1c(Cl)ccc([N+](=O)[O-])c1	2-Chloro-5-nitro-N-phenylbenzamide	['2-Chloro-5-nitro-N-phenylbenzamide', 'GW9662', '22978-25-2', 'GW 9662', '2-Chloro-5-nitrobenzanilide', 'GW-9662', '2-Chloro-5-nitro-N-4-phenylbenzamide', 'benzamide, 2-chloro-5-nitro-N-phenyl-', 'MFCD01215270', 'UM18UZV2YD', 'MLS001056751', 'DTXSID8040723', 'CHEBI:79993', '2-Chloro-5-nitro-N-phenyl-benzamide', '2-Chloro-5-nitro- N -phenylbenzamide', 'SMR000326735', 'SR-01000075999', 'Benzamide,2-chloro-5-nitro-N-phenyl-', 'Tocris-1508', 'Spectrum5_001989', 'UNII-UM18UZV2YD', 'Lopac-M-6191', 'Lopac0_000798', 'BSPBio_001021', 'KBioGR_000361', 'KBioSS_000361', 'SCHEMBL420231', 'CHEMBL375270', 'cid_644213', 'GTPL3442', 'DTXCID6020723', 'BCBcMAP01_000086', 'BDBM55936', 'KBio2_000361', 'KBio2_002929', 'KBio2_005497', 'KBio3_000701', 'KBio3_000702', 'EX-A595', 'DNTSIBUQMRRYIU-UHFFFAOYSA-N', 'Bio2_000341', 'Bio2_000821', 'HMS1362C03', 'HMS1792C03', 'HMS1990C03', 'HMS2235C11', 'HMS3262O18', 'HMS3267P20', 'HMS3372P17', 'HMS3403C03', 'HMS3412F15', 'HMS3649C18', 'HMS3651L10', 'HMS3676F15', 'BCP06354', '2-Chloro-5-nitrobenzanilide, 97%', 'METHYL15-METHYLHEPTADECANOATE', 'Tox21_301993', 'Tox21_500798', 's2915', 'STL260137', 'AKOS000155195', 'CCG-204882', 'CS-1102', 'DB07863', 'LP00798', 'SDCCGSBI-0050775.P002', '2-chloranyl-5-nitro-N-phenyl-benzamide', 'IDI1_002096', 's10613', 'Benzanilide, 2-chloro-5-nitro- (8CI)', 'NCGC00015688-01', 'NCGC00015688-02', 'NCGC00015688-03', 'NCGC00015688-04', 'NCGC00015688-05', 'NCGC00015688-06', 'NCGC00015688-07', 'NCGC00015688-08', 'NCGC00015688-09', 'NCGC00015688-21', 'NCGC00025193-01', 'NCGC00025193-02', 'NCGC00025193-03', 'NCGC00025193-04', 'NCGC00025193-05', 'NCGC00025193-06', 'NCGC00025193-07', 'NCGC00255683-01', 'NCGC00261483-01', 'AC-31443', 'AS-14069', 'CID 53394428', 'GW9662, >98% (HPLC)', 'HY-16578', 'SY040458', 'CAS-22978-25-2', 'EU-0100798', 'NS00068185', 'SW203813-2', 'EN300-54989', 'Benzamide, 2-chloro-5-nitro-N-phenyl- (9CI)', 'M 6191', 'J-014928', 'SR-01000075999-1', 'SR-01000075999-3', 'SR-01000075999-6', 'SR-01000075999-9', 'BRD-K93258693-001-02-5', 'BRD-K93258693-001-05-8', 'Q27077962', 'Z27782632', 'TIMTEC-BB SBB006523', 'FT-0664839', 'EC-000.2405', 'A11984', '2-Chloro-5-nitro-N-phenylbenzamide', 'GW9662', '22978-25-2']	276.03017	2.684570000000001	negative	mcebio	pluskal_mce_1D1_L13_id
SWEOAXMICIJCQC-UHFFFAOYSA-N	SWEOAXMICIJCQC	COc1c(OC)cc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CC3)nc2c1	COc1c(OC)cc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CC3)nc2c1	ML314	['ML314', '1448895-09-7', 'ML-314', '2-cyclopropyl-6,7-dimethoxy-4-(4-(2-methoxyphenyl)piperazin-1-yl)quinazoline', '2-cyclopropyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline', 'ML 314', 'CHEMBL2431120', 'SWEOAXMICIJCQC-UHFFFAOYSA-N', 'MLS004254796', 'SCHEMBL15819587', 'C24H28N4O3', 'BCP09261', 'YHC89509', 'BDBM50440737', 'AKOS030526548', 'NCGC00378708-04', 'AS-16787', 'HY-16639', 'SMR003080910', 'F85004', 'MLS-0463110.0001', 'MLS-0463110.0002', 'A926654', '1-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazinyl]-2-methoxybenzene', 'ML 314;ML-314', 'A13570', 'ML314', 'ML314', '1448895-09-7']	420.216141	1.2280199999999992	positive	mcebio	pluskal_mce_1D1_L13_id
JPMOKRWIYQGMJL-UHFFFAOYSA-N	JPMOKRWIYQGMJL	Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1	Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1	INH1	['INH1', '313553-47-8', 'N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide', 'IBT 13131', 'N-(4-(2,4-dimethylphenyl)thiazol-2-yl)benzamide', 'CID 959043', 'Benzamide,N-[4-(2,4-dimethylphenyl)-2-thiazolyl]-', 'N-[4-(2,4-dimethylphenyl)thiazol-2-yl]benzamide', 'LM-3287', 'Hec1/Nek2 Mitotic Pathway Inhibitor I, INH1', 'Oprea1_380163', 'CHEMBL471411', 'SCHEMBL2753844', 'SCHEMBL18874412', 'EX-A514', 'HMS3653F09', 'BCP06473', 'MFCD01356769', 's7493', 'AKOS000448630', 'AM85716', 'CCG-267565', 'CS-3155', 'SB19451', 'AC-33047', 'BS-16493', 'HY-16660', 'SW219216-1', 'N-(4-(2,4-dimethylphenyl) -2-thiazolyl)benzamide', 'Q18350699', 'A13872', 'IBT13131', 'INH1', 'INH1', '313553-47-8']	308.098334	3.754480000000002	both	mcebio	pluskal_mce_1D1_L13_id
GCYIGMXOIWJGBU-UHFFFAOYSA-N	GCYIGMXOIWJGBU	COc1c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)ccc(N2CCC(N)CC2)c1	COc1c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)ccc(N2CCC(N)CC2)c1	1356962-20-3	['1356962-20-3', 'AZD3463', 'AZD-3463', 'ALK/IGF1R inhibitor', 'N-(4-(4-Aminopiperidin-1-yl)-2-methoxyphenyl)-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine', 'N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine', 'CS-1382', 'HY-15609', 'N-(4-(4-aminopiperidin-1-yl)-2-methoxyphenyl)-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.', 'C24H25ClN6O', 'GCYIGMXOIWJGBU-UHFFFAOYSA-N', 'AZD 3463', 'KB-154896', 'SCHEMBL517412', 'GTPL7706', 'CHEMBL4203266', 'DTXSID50717792', 'EX-A328', 'CHEBI:167653', 'BDBM192752', 'HMS3653G05', 'BCP07685', 'NSC776787', 's7106', 'AKOS026750287', 'CCG-269224', 'NSC-776787', 'NCGC00351596-09', 'AC-32961', 'AS-17033', 'DA-35311', 'SW219925-1', 'F20803', 'Q27074737', 'N-[4-(4-amino-1-piperidinyl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)-2-pyrimidinamine', 'FT-0749742', '1356962-20-3', 'AZD-3463', '1356962-20-3']	448.177837	2.54532	both	mcebio	pluskal_mce_1D1_L13_id
PLRACCBDVIHHLZ-UHFFFAOYSA-N	PLRACCBDVIHHLZ	CN1CC=C(c2ccccc2)CC1	CN1CC=C(c2ccccc2)CC1	1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine	['1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine', '28289-54-5', 'MPTP', '1-methyl-4-phenyl-3,6-dihydro-2H-pyridine', 'PYRIDINE, 1,2,3,6-TETRAHYDRO-1-METHYL-4-PHENYL-', '1,2,3,6-Tetrahydro-1-methyl-4-phenylpyridine', '1-Methyl-4-phenyl-1,2,3,6-tetrahydroxpyridine', 'CCRIS 2186', 'HSDB 6942', '1-METHYL-4-PHENYL-PIPERIDINE-3-EN', 'N-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine', 'CHEMBL24172', '9P21XSP91P', 'CHEBI:17963', '1-Methyl-4-phenyl-1,2,5,6-tetrahydropyridine', 'NSC-139654', '1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine, free base', 'NSC 139654', 'EINECS 248-939-7', 'BRN 0133712', 'UNII-9P21XSP91P', '1-methyl-4-phenyl-1,2,3,6-tetrahydro pyridine', 'MPTP [MI]', 'SCHEMBL50923', 'DTXSID8040933', 'AMY23633', 'BDBM50003599', 'NSC139654', 'STK191942', 'AKOS003657026', 'AS-38061', 'PD033593', 'DB-047370', 'CS-0172436', 'NS00028451', 'C04599', 'N-Methyl-4-phenyl-1,2,5,6-tetrahydropyridine', '1-methyl-4-phenyl-1,2,3,6-tetrahydro-pyridine', 'A819403', 'Q239816', 'J-017031', '1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine, 97%', 'METHYL-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE, 1-', '1-METHYL-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE [HSDB]', '1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine (1mg/ml in Acetonitrile)', 'FT-0638772', '23007-85-4', 'MPTP (hydrochloride)', 'MPTP hydrochloride', '1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine Hydrochloride', 'MPTP HCl', '1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine HCl', 'Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride', '5O1K9K2EZM', '1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine, Hydrochloride', 'Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride (1:1)', '1-methyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride', 'CHEMBL168464', '1,2,3,6-Tetrahydro-1-methyl-4-phenylpyridine hydrochloride', 'MPTP-hydrochloride', 'MFCD00012790', '1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridinehydrochloride', 'N-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine hydrochloride', 'UNII-5O1K9K2EZM', 'SCHEMBL1148906', 'DTXSID5044077', 'NIOSH/UT8359000', '1-methyl-4-phenyl-3,6-dihydro-2H-pyridine hydrochloride', 'BCP16674', 's4732', 'AKOS016010206', 'AM84805', 'CCG-266646', 'CS-1337', 'AS-39916', 'HY-15608', 'DB-046048', 'FT-0638282', 'M2690', 'UT83590000', 'A816480', 'J-014936', '1-Methyl-4-phenyl-1,2,5,6-tetrahydropyridine hydrochloride', '1-methyl-4-phenyl-1, 2, 3, 6-tetrahydropyridine hydrochloride', '1-Methyl-4-phenyl-1,2,3,6-tetrahydro-pyridine hydrochloride', '1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine hydrochloride, powder', 'Pyridine, 1,2,5,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride', '1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine', 'MPTP (hydrochloride)', '23007-85-4']	173.120449	2.35079	missing	mcebio	pluskal_mce_1D1_L13_id
QDMXVKKPYBGIAS-UHFFFAOYSA-N	QDMXVKKPYBGIAS	Cc1ncc(-c2nn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)ccc5)n4)cc3)cn2)cc1	Cc1ncc(-c2nn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)ccc5)n4)cc3)cn2)cc1	SR-3306	['SR-3306', '1128096-91-2', 'CHEMBL2144409', 'N-[4-[3-(6-methylpyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine', 'JNK Inhibitor XIV', 'CID 57519510', 'MLS006012045', 'SCHEMBL3750574', 'BDBM50059654', 'AKOS030257526', 'SB17012', 'NCGC00263146-01', 'HY-12829', 'MS-29118', 'n-(4-(3-(6-methylpyridin-3-yl)-1h-1,2,4-triazol-1-yl)phenyl)-4-(3-morpholinophenyl)pyrimidin-2-amine', 'SMR004703567', 'F85173', 'N-{4-[3-(6-methylpyridin-3-yl)-1,2,4-triazol-1-yl]phenyl}-4-[3-(morpholin-4-yl)phenyl]pyrimidin-2-amine', 'SR-3306', 'SR-3306', '1128096-91-2']	490.222957	2.5283300000000004	positive	mcebio	pluskal_mce_1D1_L13_id
WCWSTNLSLKSJPK-LKFCYVNXSA-N	WCWSTNLSLKSJPK	CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	Cabotegravir	['Cabotegravir', '1051375-10-0', 'GSK1265744', 'GSK744', 'GSK-1265744', 'GSK1265744A', 'S-265744', 'GSK744 LAP', 'GSK-1265744A', 'S/GSK1265744', 'GSK744 LA', 'Cabotegravir (GSK744, GSK1265744)', 'GSK 744', 'GSK 1265744', 'HMH0132Z1Q', '(3S,11AR)-N-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', 'CAB', 'UNII-HMH0132Z1Q', '(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide', '(3S,11aR)-N-((2,4-difluorophenyl)methyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide', 'Cabotegravir [USAN:INN]', 'cabotegravirum', 'Apretude', '(3S,11aR)-N-[(2,4-Difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '744 LA', 'CABOTEGRAVIR [INN]', 'CABOTEGRAVIR [JAN]', 'CABOTEGRAVIR [USAN]', 'SCHEMBL82803', 'CABOTEGRAVIR [WHO-DD]', 'Cabotegravir (JAN/USAN/INN)', 'Cabotegravir;  GSK1265744', 'CHEMBL2403238', 'GTPL11386', 'DTXSID50146982', 'C19H17F2N3O5', 'CHEBI:172944', 'WCWSTNLSLKSJPK-LKFCYVNXSA-N', 'CABOTEGRAVIR [ORANGE BOOK]', 'AMY27899', 'BCP08631', 'EX-A2330', 'Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-, (3S,11aR)-;Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-, (3S,11aR)-', 'BDBM50492496', 'MFCD25976748', 's7766', 'CABENUVA COMPONENT CABOTEGRAVIR', 'AKOS027253403', 'Cabenuva (cabotegravir +  rilpivirine)', 'CCG-268708', 'CS-5078', 'DB11751', 'CABOTEGRAVIR COMPONENT OF CABENUVA', 'NCGC00386434-02', 'AC-30895', 'AS-61279', 'HY-15592', 'S/GSK1265744; GSK744', 'NS00073130', 'D10548', 'P14046', 'EN300-7388992', 'A902375', 'Q15411012', '(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0,3,7]trideca-9,12-diene-12-carboxamide', '(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0?,?]trideca-9,12-diene-12-carboxamide', '(3S,11aR)-N-((2,6-difluoropyridin-3-yl)methyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro(1,3)oxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide', '(3S,11aR)-N-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '(3S,11aR)-N-[(2,4-Difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '(3S,11aR)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,11,11a-tetrahydrooxazolo[[?]]pyrido[[?]]pyrazine-8-carboxamide', '(3s,11ar)-n-[(2,4-difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '1264720-72-0', 'N-((2,4-difluorophenyl)methyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro(1,3)oxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide', 'OXAZOLO(3,2-A)PYRIDO(1,2-D)PYRAZINE-8-CARBOXAMIDE, N-((2,4-DIFLUOROPHENYL)METHYL)-2,3,5,7,11,11A-HEXAHYDRO-6-HYDROXY-3-METHYL-5,7-DIOXO-, (3S,11AR)-', 'GSK744 (S/GSK1265744)', 'S/GSK-1265744', 'GSK-1265744; S/GSK1265744', 'Cabotegravir', 'Cabotegravir', '1051375-10-0']	405.113627	1.23605	both	mcebio	pluskal_mce_1D1_L13_id
FZOFDZMKSAUTHT-NRFANRHFSA-N	FZOFDZMKSAUTHT	O=C1Nc2ccccc2C2(CCN(CC(Cc3ccccc3)Nc3nc4c(cc(F)cc4)s3)CC2)N1	O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4c(cc(F)cc4)s3)CC2)N1	NVS-ZP7-4	"['NVS-ZP7-4', '2349367-89-9', ""1'-[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-phenylpropyl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one"", ""1-[(2S)-2-[(6-fluoro-2-benzothiazolyl)amino]-3-phenylpropyl]-spiro[piperidine-4,4'(1'H)-quinazolin]-2'(3'H)-one"", 'NVS ZP7 4', 'NVS-ZP7-4?', 'EX-A3065', 'ZTD36789', 's6668', 'AKOS040733890', 'AC-35646', 'BN168069', 'MS-29318', 'HY-114395', 'CS-0084941', 'G16603', ""(S)-1-(2-((6-fluorobenzo[d]thiazol-2-yl)amino)-3-phenylpropyl)-1'H-spiro[piperidine-4,4'-quinazolin]-2'(3'H)-one"", ""(S)-1-(2-(6-Fluorobenzo[d]thiazol-2-ylamino)-3-phenylpropyl)-1'H-spiro[piperidine-4,4'-quinazolin]-2'(3'H)-one"", ""1-[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-phenylpropyl]-1',3'-dihydrospiro[piperidine-4,4'-quinazolin]-2'-one"", 'NVS-ZP7-4', 'NVS-ZP7-4', '2349367-89-9']"	501.19986	4.285940000000003	both	mcebio	pluskal_mce_1D1_L13_id
MUFJHYRCIHHATF-UHFFFAOYSA-N	MUFJHYRCIHHATF	O=C(O)CC1CC(c2ccccc2)=NO1	O=C(O)CC1CC(c2ccccc2)=NO1	VGX-1027	['VGX-1027', '6501-72-0', 'GIT 27', '4,5-DIHYDRO-3-PHENYL-5-ISOXAZOLEACETIC ACID', 'git-27', 'zenuzolac', '2-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic Acid', '2-(3-phenyl-4,5-dihydroisoxazol-5-yl)acetic acid', 'GIT-027', 'VGX1027', 'VGX 1027', 'GLS1027', 'GLS-1027', 'GIT27', 'AKT814N13R', '(3-PHENYL-4,5-DIHYDRO-1,2-OXAZOL-5-YL)ACETIC ACID', '2-Isoxazoline-5-acetic acid, 3-phenyl-', '4,5-Dihydro-3-phenyl-5-isoxazoleaceticacid', '5-Isoxazoleacetic acid, 4,5-dihydro-3-phenyl-', '(S,R)-3-Phenyl-4,5-dihydro-5-isoxasole acetic acid', 'MFCD08696167', 'ZENUZOLAC [INN]', 'UNII-AKT814N13R', 'Gls 1027', 'SCHEMBL1404343', 'CHEMBL1320667', 'GTPL11682', 'DTXSID50445023', 'EX-A366', 'GLS 1027 [WHO-DD]', 'MUFJHYRCIHHATF-UHFFFAOYSA-N', 'HMS3653J11', 'VGX-1027;GIT 27', 'BCP09284', 'VGX-1027(GIT 27)', 's7515', 'AKOS000282755', 'AKOS022538967', 'CCG-266610', 'NCGC00186000-01', 'NCGC00186000-02', 'AC-35211', 'AS-65356', 'HY-15507', 'SW220009-1', 'V0160', 'EN300-7410815', '(S,R)-3-phenyl-4,5-dihydro-5-isoxasoleacetic acid', '(s,r)-3-phenyl-4,5-dihydro-5-isoxazole acetic acid', 'Z1508923933', 'rac-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid', 'VGX-1027', 'VGX-1027', '6501-72-0']	205.073893	1.59959	negative	mcebio	pluskal_mce_1D1_L13_id
BIZNHCWFGNKBBZ-JLHYYAGUSA-N	BIZNHCWFGNKBBZ	N#CC(=Cc1cn(-c2ccccc2)c2ccccc12)C(=O)O	N#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O	56396-35-1	['56396-35-1', 'UK-5099', 'UK 5099', '2-Cyano-3-(1-phenylindol-3-yl)acrylate', '2-Cpiya', '(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid', '(E)-2-cyano-3-(1-phenyl-1H-indol-3-yl)acrylic acid', 'UK5099', '2-Cyano-3-(1-phenyl-1H-indol-3-yl)-acrylic acid', '2-Cyano-3-(1-phenyl-1H-indol-3-yl)-2-propenoic acid', '2-Cyano-3-(1-phenyl-1H-indol-3-yl)acrylic acid', 'PF-1005023', 'CS-1048', '2-cyano-3-(1-phenyl-1H-indol-3-yl)prop-2-enoic acid', 'alpha-Cyano-beta-(1-phenylindol-3-yl)acrylate', 'CHEMBL4303684', 'SCHEMBL16620642', 'GTPL11302', 'BCPP000027', 'EX-A1928', 'NSC784390', 's5317', 'AKOS024458020', 'CCG-267359', 'NSC-784390', 'AC-36255', 'AS-63568', 'HY-15475', 'UK-5099, >=98% (HPLC)', 'UK5099; PF-1005023', 'A12644', 'alpha-cyano-beta-(1-phenylindol-3-yl)-acrylate', '2-Cyano-3-(1-phenyl-1H-indol-3-yl)acrylicacid', '2260696-90-8', 'I2R', '2-Propenoic acid, 2-cyano-3-(1-phenyl-1H-indol-3-yl)-', '56396-35-1', 'UK-5099', '56396-35-1']	288.089878	2.9489400000000003	negative	mcebio	pluskal_mce_1D1_L14_id
VMAKIACTLSBBIY-GZTJUZNOSA-N	VMAKIACTLSBBIY	Cc1noc(C(=CNc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1	Cc1noc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1	CCMI	['CCMI', '917837-54-8', 'N-(4-Chlorophenyl)-3-((4-chlorophenyl)amino)-2-(3-methylisoxazol-5-yl)acrylamide', 'CHEMBL271130', 'SCHEMBL1459688', 'SCHEMBL3452284', 'HMS3414D11', 'HMS3678D11', 'EX-A3254', 'MFCD18086897', 'AKOS037649289', 'BS-17852', 'HY-12150', 'CS-0003116', 'D81336', 'BRD-K16338837-001-02-6', '(E)-3-(4-chloroanilino)-N-(4-chlorophenyl)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enamide', '(E)-N-(4-Chlorophenyl)-3-((4-chlorophenyl)amino)-2-(3-methylisoxazol-5-yl)acrylamide', 'CCMI', 'CCMI', '917837-54-8']	387.054132	4.510880000000003	both	mcebio	pluskal_mce_1D1_L14_id
HUDSYNWJCPDHLL-CJLVFECKSA-N	HUDSYNWJCPDHLL	CC(=O)ON=C1C(c2c(O)[nH]c3c2ccc(Br)c3)=Nc2ccccc12	CC(=O)O/N=C1/C(c2c(O)[nH]c3c2ccc(Br)c3)=Nc2ccccc12	BIO-Acetoxime	"['BIO-Acetoxime', '667463-85-6', 'GSK-3 Inhibitor X', '740841-15-0', '(E/Z)-BIO-acetoxime', 'indirubin deriv. 8a', ""(2Z,3E)-3-(acetoxyimino)-6'-bromo-[2,3'-biindolinylidene]-2'-one"", '[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate', ""6-BROMOINDIRUBIN-3'-ACETOXIME"", '6-bromoindirubin-3 -acetoxime', 'BDBM7402', 'CHEMBL430226', 'SCHEMBL22300552', 'DTXSID20648024', 'EX-A2281', 'BIO-Acetoxime, >=98% (HPLC)', ""6-Bromoindirubin-3'-acetoxime, BIA"", 'MFCD09037533', 'NSC764238', 's7915', 'BIO-acetoxime (GSK-3 Inhibitor X)', 'AKOS024457841', 'AKOS025295610', 'AKOS026674330', 'CCG-268629', 'NSC-764238', 'NCGC00480866-02', 'AC-32947', 'BS-17315', 'HY-15356', 'HY-114903', '(2 Z,3 E)-6-Bromoindirubin-3 -acetoxime', 'CS-0005983', 'CS-0064615', 'GSK-3 Inhibitor X - CAS 740841-15-0 - Calbiochem', '[(E)-[(2Z)-2-(6-bromo-2-oxo-indolin-3-ylidene)indolin-3-ylidene]amino] acetate', '3-{3-[(Acetyloxy)amino]-2H-indol-2-ylidene}-6-bromo-1,3-dihydro-2H-indol-2-one', '[(3E)-2-[(3Z)-6-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2,3-dihydro-1H-indol-3-ylidene]amino acetate', '3-{3-[(Acetyloxy)imino]-1,3-dihydro-2H-indol-2-ylidene}-6-bromo-1,3-dihydro-2H-indol-2-one', 'BIA', 'BIO-Acetoxime', 'BIO-acetoxime', '667463-85-6']"	397.006203	2.656740000000001	negative	mcebio	pluskal_mce_1D1_L14_id
YGCQFKVNIBDJFW-UHFFFAOYSA-N	YGCQFKVNIBDJFW	Oc1c(O)cc2c(c1)CCNC2Cc1cccc2ccccc12	Oc1c(O)cc2c(c1)CCNC2Cc1cccc2ccccc12	SCHEMBL5898981	['SCHEMBL5898981', '1-(1-Naphthylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol', '1-(alpha-naphtylmethyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline', '132836-42-1', 'YS-49', 'YS 49', '1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol Hydrobromide', '1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide', 'YS49', 'DTXSID50437347', 'YS 49;YS49', 'BCP06489', 'DA-45991', 'HY-15477', 'MS-26370', 'FT-0766908', 'A888252', '6,7-isoquinolinediol, 1,2,3,4-tetrahydro-1-(1-naphthalenylmethyl)-, hydrobromide', 'SCHEMBL5898981', 'YS-49', '132836-42-1']	305.141579	2.16313	positive	mcebio	pluskal_mce_1D1_L14_id
GRUWKTIRBBPZSD-UHFFFAOYSA-N	GRUWKTIRBBPZSD	Cc1c(NC(=O)CNc2cc(F)c(F)cc2)cc(CN2CCNCC2)cc1	Cc1c(NC(=O)CNc2cc(F)c(F)cc2)cc(CN2CCNCC2)cc1	GW791343	['GW791343', 'GW-791343', '2-[(3,4-difluorophenyl)amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide', 'N~2~-(3,4-Difluorophenyl)-N-{2-Methyl-5-[(Piperazin-1-Yl)methyl]phenyl}glycinamide', 'GW 791343 HYDROCHLORIDE', 'antagonist GW791343', 'GTPL9022', 'SCHEMBL7097761', 'CHEMBL3186981', 'SB19533', 'NCGC00346721-01', 'NCGC00346721-03', 'NCGC00346721-04', '309712-73-0', 'Q27077954', '2-(3,4-difluoroanilino)-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide', '7RS', '1019779-04-4', 'GW791343 (dihydrochloride)', 'Acetamide, 2-[(3,4-difluorophenyl)amino]-N-[2-methyl-5-(1-piperazinylmethyl)phenyl]-, hydrochloride (1:2)', 'GW791343 dihydrochloride', 'GW791343 (HCL)', 'GW 791343', 'GW791343 2HCl', 'BCP01667', 'GW 791343 DIHYDROCHLORIDE', 'CS-0989', '2-((3,4-Difluorophenyl)amino)-N-(2-methyl-5-(piperazin-1-ylmethyl)phenyl)acetamide dihydrochloride', 'AC-28430', 'HY-15469', 'MS-28088', 'F84873', 'J-507576', 'GW 791343 dihydrochloride;GW-791343 dihydrochloride', '2-(3,4-difluoroanilino)-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide;dihydrochloride', '2-[(3,4-Difluorophenyl)amino]-n-[2-Methyl-5-(1-piperazinylmethyl)phenyl]acetamide dihydrochloride', 'GW791343', 'GW791343 (dihydrochloride)', '1019779-04-4']	374.191818	1.85838	both	mcebio	pluskal_mce_1D1_L14_id
MMPAULQSJLVKHP-UHFFFAOYSA-N	MMPAULQSJLVKHP	Clc1cccc(-c2nnnn2Cc2cnccc2)c1Cl	Clc1cccc(-c2nnnn2Cc2cnccc2)c1Cl	A 438079	['A 438079', 'A-438079', '3-((5-(2,3-dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine', 'A438079', '3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine', 'CHEMBL377219', '3-[[5-(2,3-dichlorophenyl)-1h-tetrazol-1-yl]methyl]pyridine', 'GTPL4118', 'SCHEMBL5815398', 'MMPAULQSJLVKHP-UHFFFAOYSA-N', 'HMS3748O07', 'BDBM50410955', 'AKOS016035814', 'CS-1293', 'NCGC00347906-01', 'NCGC00347906-04', 'HY-15488', 'MS-24422', 'G14247', 'Q27074072', '3-[5-(2,3-Dichloro-phenyl)-tetrazol-1-ylmethyl]-pyridine', '3-{[5-(2,3-dichlorophenyl)-1H-tetraazol-1-yl]methyl}pyridine', '3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine', 'A 438079 hydrochloride', '899431-18-6', '899507-36-9', 'A 438079 (hydrochloride)', 'A-438079 HCl', '3-[[5-(2,3-DICHLOROPHENYL)-1H-TETRAZOL-1-YL]METHYL]PYRIDINE HYDROCHLORIDE', 'A-438079 hydrochloride', '3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;hydrochloride', '3-((5-(2,3-dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine hydrochloride', '3-[[5-(2,3-dichlorophenyl-1h-tetrazol-1-yl]methyl]', 'SCHEMBL3358157', 'BCP34027', 'ZKB43118', 'ZKB50736', 'HY-15488A', 'MFCD09971142', 's7705', 'AKOS024457362', 'CCG-267952', 'CS-1292', 'A 438079 hydrochloride,3-[[5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl]methyl]pyridinehydrochloride', 'AC-32751', 'BS-17793', 'A-438079 HCl;A438079 hydrochloride', 'F17857', 'A900079', 'A917202', '3-(5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl pyridine hydrochloride', '3-[[5-(2,3-DICHLOROPHENYL)-1H-TETRAZOL-1-YL]METHYL]PYRIDINE, HCL', '3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine hydrochloride', '3-{[5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl]methyl}pyridine hydrochloride (1:1)', 'A12597', 'A14983', 'A 438079', 'A 438079 (hydrochloride)', '899431-18-6']	305.023501	2.65547	missing	mcebio	pluskal_mce_1D1_L14_id
ZHMXXVNQAFCXKK-QGZVFWFLSA-N	ZHMXXVNQAFCXKK	CC1CCNC(=O)c2cc3c(cc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3)n21	C[C@@H]1CCNC(=O)c2cc3c(cc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3)n21	BIX 02565	['BIX 02565', '1311367-27-7', 'BIX-02565', 'BIX02565', '(5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide', 'CHEMBL1933288', 'BI00645435', 'GTPL8039', 'SCHEMBL1980595', 'EX-A2513', 'BDBM50360301', 'AKOS030526401', 'CS-1659', 'NCGC00379091-01', 'NCGC00379091-02', 'AC-36110', 'HY-16104', 'MS-28392', 'Q27075326', '(5R)-N-{1-[3-(DIMETHYLAMINO)PROPYL]-1,3-BENZODIAZOL-2-YL}-5-METHYL-1-OXO-2H,3H,4H,5H-[1,4]DIAZEPINO[1,2-A]INDOLE-8-CARBOXAMIDE', '(R)-N-(1-(3-(dimethylamino)propyl)-1H-benzo[d]imidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-8-carboxamide', 'BIX 02565', 'BIX 02565', '1311367-27-7']	458.243024	2.54263	positive	mcebio	pluskal_mce_1D1_L14_id
NIRXBXIPHUTNNI-UHFFFAOYSA-N	NIRXBXIPHUTNNI	Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1	Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1	APTO-253	['APTO-253', '916151-99-0', 'LOR-253', '2-(5-fluoro-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline', 'LT-253', 'Lt-253(former code)', 'Lor-253(former code)', 'APTO253 free base', 'WB59MRW00U', '916151-99-0 (Free base)', '1H-Imidazo(4,5-F)(1,10)phenanthroline, 2-(5-fluoro-2-methyl-1H-indol-3-yl)-', '2-(5-Fluoro-2-methyl-1H-indol-3-yl)-1H-imidazo(4,5-F)(1,10)phenanthroline', 'APTO253', 'APTO 253', 'LOR253', 'UNII-WB59MRW00U', 'CHEMBL4297261', 'SCHEMBL10067266', 'LT-253LOR-253', 'EX-A3460', 'LOR-253;LT-253', 'NSC789042', 's6963', 'AKOS030526993', 'CS-5226', 'NSC-789042', 'NCGC00484061-01', 'AC-36395', 'BA166663', 'HY-16291', 'MS-25879', 'E76865', 'A915416', 'A13838', 'LOR-253; LT-253', 'APTO-253', 'APTO-253', '916151-99-0']	367.123324	3.1067100000000005	both	mcebio	pluskal_mce_1D1_L14_id
BENUHBSJOJMZEE-UHFFFAOYSA-N	BENUHBSJOJMZEE	O=C(NCCN1CCCC1)c1c2cc(F)ccc2nc(-c2ccc(CN3CCOCC3)cc2)c1	O=C(NCCN1CCCC1)c1c2cc(F)ccc2nc(-c2ccc(CN3CCOCC3)cc2)c1	DDD107498	['DDD107498', '1469439-69-7', 'cabamiquine', 'DDD498', 'MMV121', 'DDD-107498', 'M-5717', 'MMV-121', '6-fluoro-2-(4-(morpholinomethyl)phenyl)-N-(2-(pyrrolidin-1-yl)ethyl)quinoline-4-carboxamide', 'M5717', 'E3OC1CU1F4', '6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide', 'M 5717', '4-Quinolinecarboxamide, 6-fluoro-2-(4-(4-morpholinylmethyl)phenyl)-N-(2-(1-pyrrolidinyl)ethyl)-', '4-Quinolinecarboxamide, 6-fluoro-2-[4-(4-morpholinylmethyl)phenyl]-N-[2-(1-pyrrolidinyl)ethyl]-', 'CABAMIQUINE [INN]', 'CABAMIQUINE [USAN]', 'UNII-E3OC1CU1F4', 'GTPL9737', 'CHEMBL4091762', 'SCHEMBL15322600', 'BENUHBSJOJMZEE-UHFFFAOYSA-N', 'BCP31981', 'EX-A3086', 'BDBM50550147', 'ZB1568', 'AKOS037515684', 'SB18682', 'NCGC00490685-01', 'AC-35743', 'BS-15456', 'HY-117684', 'CS-0066858', 'D81093', '6-Fluoro-2-[4-(morpholinomethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide', '6-Fluoro-2-(4-(4-morpholinylmethyl)phenyl)-N-(2-(1-pyrrolidinyl)ethyl)-4-quinolinecarboxamide', '6-fluoro-2-{4-[(morpholin-4-yl)methyl]phenyl}-N-[2-(pyrrolidin-1-yl)ethyl]quinoline-4-carboxamide', '2444781-71-7', 'DDD107498 (succinate)', 'DDD107498 succinate', 'butanedioic acid;6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide', 'Cabamiquine (succinate)', 'ddd-107498 succinate', 'AKOS037515679', 'HY-117684A', 'MS-30420', 'CS-0092676', 'F82393', 'DDD-498 (succinate)', 'DDD107498', 'DDD107498 (succinate)', '2444781-71-7']	462.243104	2.7808400000000004	both	mcebio	pluskal_mce_1D1_L14_id
ICNRTDOKKSWDRL-UHFFFAOYSA-N	ICNRTDOKKSWDRL	CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21	CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21	1048973-47-2	"['1048973-47-2', 'MDA 19', ""N'-(1-Hexyl-2-oxoindolin-3-ylidene)benzohydrazide"", 'MDA-19', 'X83OI5CX2U', ""N'-[(3Z)-1-Hexyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide"", 'CHEMBL457185', 'N-[(Z)-(1-hexyl-2-oxoindol-3-ylidene)amino]benzamide', ""N'-((3Z)-1-Hexyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)benzohydrazide"", 'Benzoic acid, (2Z)-2-(1-hexyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide', 'MDA19', 'BZO-HEXOXIZID', 'UNII-X83OI5CX2U', 'SCHEMBL13213405', 'ZGQHMZCITJHYOW-QOCHGBHMSA-N', 'DTXSID201029871', 'DTXSID401345281', 'BZO-HEXOXIZID [NFLIS-DRUG]', 'BCP22008', 'BDBM50273032', 'AKOS016007826', 'AKOS024458033', 'BCP9000900', 'CS-0959', 'CID 25034599', 'HY-15451', 'MS-25397', 'NS00016766', 'F84870', 'J-001288', 'Q6715116', ""N'-(1-Hexyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)benzohydrazide"", '(2Z)-2-(1-Hexyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene) Hydrazide Benzoic Acid', ""N''-[(3Z)-1-(1-Hexyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide"", ""N'-[(3z)-1-(1-hexyl)-2-oxo-1,2-dihydro-3h-indol-3-ylidene]-benzohydrazide"", '1104302-26-2', ""MDA 19;N'-[(3Z)-1-Hexyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide"", '1048973-47-2', 'MDA 19', '1048973-47-2']"	349.179027	4.5251500000000044	positive	mcebio	pluskal_mce_1D1_L14_id
MCIACXAZCBVDEE-CUUWFGFTSA-N	MCIACXAZCBVDEE	CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1	Ertugliflozin	['Ertugliflozin', '1210344-57-2', 'PF-04971729', 'Steglatro', 'PF04971729', 'MK-8835', 'PF 04971729', '(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'UNII-6C282481IP', '(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'PF-04971729-00', '6C282481IP', 'CHEMBL1770248', 'PF 04971729-00', '1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-beta-L-idopyranose', '(1S,2S,3S,4R,5S)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol', '5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol', 'beta-L-Idopyranose, 1,6-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-5-C-(hydroxymethyl)-', '(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'beta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-', 'Ertugliflozin [USAN:INN]', 'ertugliflozina', 'ertugliflozine', 'ertugliflozinum', '(1S,2S,3S,4R,5S)-5-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-(HYDROXYMETHYL)-6,8-DIOXABICYCLO(3.2.1)OCTANE-2,3,4-TRIOL', '(1s,2s,3s,4r,5s)-5-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-hydroxymethyl-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'ERTUGLIFLOZIN [MI]', 'ERTUGLIFLOZIN [INN]', 'Ertugliflozin (USAN/INN)', 'ERTUGLIFLOZIN [USAN]', 'SCHEMBL181047', 'ERTUGLIFLOZIN [WHO-DD]', 'GTPL8376', 'PF-04971729;Ertugliflozin', 'A10BK04', 'DTXSID40153120', 'EX-A407', 'CHEBI:188719', 'MCIACXAZCBVDEE-CUUWFGFTSA-N', 'ERTUGLIFLOZIN [ORANGE BOOK]', 'AMY32613', 'BDBM50342885', 'MFCD21609259', 's5413', 'AKOS025404928', 'STELUJAN COMPONENT ERTUGLIFLOZIN', 'CCG-269087', 'CS-0976', 'DB11827', 'SEGLUROMET COMPONENT ERTUGLIFLOZIN', 'AC-29007', 'AS-35204', 'ERTUGLIFLOZIN COMPONENT OF STELUJAN', 'HY-15461', 'ERTUGLIFLOZIN COMPONENT OF SEGLUROMET', 'NS00072894', 'D10313', 'EN300-7393259', 'J-504029', 'Q27077223', '(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol', '(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol', '(1S,5S)-1-(Hydroxymethyl)-5-[3-(4-ethoxybenzyl)-4-chlorophenyl]-6,8-dioxabicyclo[3.2.1]octane-2beta,3alpha,4beta-triol', 'Ertugliflozin', 'Ertugliflozin', '1210344-57-2']	436.128881	0.7299599999999995	both	mcebio	pluskal_mce_1D1_L15_id
HOZUXBLMYUPGPZ-UHFFFAOYSA-N	HOZUXBLMYUPGPZ	COc1c(OC)cc2c(Nc3ccc(O)cc3)ncnc2c1	COc1c(OC)cc2c(Nc3ccc(O)cc3)ncnc2c1	JANEX-1	"['JANEX-1', '202475-60-3', 'WHI-P131', 'jak3 inhibitor i', 'Janex 1', '4-(6,7-dimethoxyquinazolin-4-ylamino)phenol', '4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol', '4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol', '1J8Q49TR3I', 'CHEMBL405130', '4-[(6,7-Dimethoxy-4-quinazolinyl)amino]phenol', '4-[(6,7-dimethoxy-4-quinazolinyl)amino]-phenol', 'Phenol, 4-[(6,7-dimethoxy-4-quinazolinyl)amino]-', ""4-(4'-hydroxyphenyl)-amino-6,7-dimethoxyquinazoline"", '4-((6,7-dimethoxy-4-quinazolinyl)amino)phenol', 'PHENOL, 4-((6,7-DIMETHOXY-4-QUINAZOLINYL)AMINO)-', 'WHI P131', 'UNII-1J8Q49TR3I', 'WHI-P131(Janex 1)', 'JANEX 1 [WHO-DD]', 'Lopac0_001238', 'SCHEMBL29295', 'WHI-P131; JANEX-1', 'WHI-P 131', 'HOZUXBLMYUPGPZ-UHFFFAOYSA-N', 'DTXSID301226692', 'BCP14722', 'EX-A2590', 'BDBM50227519', 'MFCD01862614', 'NSC800774', 's5903', 'AKOS002350929', 'CS-1604', 'NSC-800774', 'NCGC00379000-03', 'AC-35236', 'AS-35320', 'HY-15508', 'A925799', ""4-(4'-hydroxyphenyl)amino-6,7-dimethoxyquinazoline"", 'J-013147', ""4-(4'-Hydroxylphenyl)-amino-6,7-dimethoxyquinazoline hydrochloride dihydrate"", 'WHI-P-131', 'WHI-P131; Jak3 inhibitor I', 'JANEX-1', 'JANEX-1', '202475-60-3']"	297.111341	0.51933	both	mcebio	pluskal_mce_1D1_L15_id
OLTZHXYLLRJLST-UHFFFAOYSA-N	OLTZHXYLLRJLST	Cc1ccc(C(=O)Cn2c3c(CCCC3)sc2=N)cc1	Cc1ccc(C(=O)Cn2c3c(CCCC3)sc2=N)cc1	pifithrin	"['pifithrin', '206983-57-5', '2-(2-Imino-4,5,6,7-tetrahydrobenzo[d]thiazol-3(2H)-yl)-1-(p-tolyl)ethanone', 'CHEMBL198759', '2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone', 'Pifithrin-.alpha.', '1-(4-methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2H)- benzothiazolyl)ethanone hydrobromide', 'Tocris-1267', 'BSPBio_001026', 'CBDivE_001116', 'KBioGR_000366', 'KBioSS_000366', 'SCHEMBL158627', 'BCBcMAP01_000143', 'CHEBI:93168', 'KBio2_000366', 'KBio2_002934', 'KBio2_005502', 'KBio3_000711', 'KBio3_000712', 'OLTZHXYLLRJLST-UHFFFAOYSA-N', 'Bio1_000477', 'Bio1_000966', 'Bio1_001455', 'Bio2_000353', 'Bio2_000833', 'HMS1362D07', 'HMS1792D07', 'HMS1990D07', 'HMS3403D07', 'BDBM50478353', 'GR-325', 'IDI1_002108', 'NCGC00025090-01', 'NCGC00025090-02', 'NCGC00025090-03', 'NCGC00025090-04', 'BRD-K66874953-001-02-7', 'BRD-K66874953-004-01-3', 'BRD-K66874953-004-04-7', 'Q27164890', '2-(2-Imino-4,5,6,7-tetrahydro-benzothiazol-3-yl)-1-p-tolyl-ethanone', '1-(4-methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2h)-benzothiazolyl)ethanone', '63208-82-2', 'Pifithrin-α (hydrobromide)', 'Pifithrin-alpha', 'PFT-alpha', 'Pifithrin-alpha hydrobromide', 'Pifithrin hydrobromide', 'Pifithrin-', 'Pifithrin-a hydrobromide', '2-(2-Imino-4,5,6,7-tetrahydrobenzothiazol-3-yl)-1-p-tolylethanone hydrobromide', '2-(2-imino-4,5,6,7-tetrahydrobenzo[d]thiazol-3(2H)-yl)-1-p-tolylethanone hydrobromide', 'Pifithrin- alpha hydrobromide', '2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide', 'CHEMBL556353', 'Pifithrin-?', 'D213B92S1Y', 'MFCD00417851', '1-(4-Methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2H)-benzothiazolyl)ethanone hydrobromide (1:1)', 'Ethanone, 1-(4-methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2H)-benzothiazolyl)-, hydrobromide (1:1)', 'pifithrin alpha', 'Pifithrin-a', 'Pifithrin-alpha [MI]', 'SR-01000597904', 'Pifithrin-|A (PFT|A)', 'Pifithrin-|A (PFT|A) HBr', 'UNII-D213B92S1Y', 'PFTalpha', 'PFTa hydrobromide', 'PFTa', 'Pifithrin- (pft)', 'Pifithrin-alpha HBr', 'PFTalpha hydrobromide', '2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone,hydrobromide', 'PFT-a', 'PFT|A', 'Pifithrin-? hydrobromide', 'Pifithrin-_ (PFT_)', 'PFT-.ALPHA.', 'Pifithrin-a (PFTa) HBr', 'C16H18N2OS.HBr', 'Pifithrin-alpha (hydrobromide)', 'PIFITHRIN-.ALPHA. [MI]', 'DTXSID10432994', 'Pifithrin-f inverted question mark', 'BCP06357', 'EX-A1162', 'BDBM50252405', 'HB2478', 's2929', 'AKOS016032355', 'CCG-268250', 'AS-74460', 'HY-15484', 'Pifithrin-alpha, >=95% (HPLC), powder', 'P2751', 'SW219549-1', 'Q3915126', 'SR-01000597904-1', 'SR-01000597904-2', '2-(2-imino-4,5,6,7-tetrahydrobenzo[d]thiazol-3(2H)-yl)-1-(p-tolyl)ethan-1-one HBr', '2-(2-imino-4,5,6,7-tetrahydrobenzothiazol-3-yl)-1-p-tolylethanonehydrobromide', '1-(4-Methylphenyl)-2-(4,5,6,7-tetra hydro-2-imino-3(2H)-benzothiazolyl)ethanone hydrobromide', '1-(4-Methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2H)-benzothiazolyl)ethanone hydrobromide', '2-(2-imino-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethan-1-one hydrobromide', ""Pifithrin-AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark? (hydrobromide)"", 'Pifithrin hydrobromide; PFTα hydrobromide', 'pifithrin', 'Pifithrin-α (hydrobromide)', '63208-82-2']"	286.113984	3.780240000000002	positive	mcebio	pluskal_mce_1D1_L15_id
JDSJDASOXWCHPN-UHFFFAOYSA-N	JDSJDASOXWCHPN	Cn1sc(=O)n(Cc2ccccc2)c1=O	Cn1sc(=O)n(Cc2ccccc2)c1=O	TDZD-8	['TDZD-8', '327036-89-5', '4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione', 'GSK-3beta Inhibitor I', 'TDZD 8', '1,2,4-Thiadiazolidine-3,5-dione, 2-methyl-4-(phenylmethyl)-', 'MFCD04973552', 'NP 01139', '2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione', '4-Benzyl-2-methyl-[1,2,4]thiadiazolidine-3,5-dione', 'GSK-3beta Inhibitor I;NP 01139', 'thiadiazolidinone-8', 'gsk-3? inhibitor I', 'GSK-3 beta Inhibitor I', 'Fmoc-L-?-Homo-Val-OH', 'SCHEMBL139834', 'BDBM7781', 'CHEMBL284861', 'GTPL5977', 'DTXSID30399590', 'EX-A109', 'CHEBI:147411', 'HMS3229G12', 'BCP07657', 'GSK-3 Inhibitor I;NP 01139', 'Thiadiazolidinone (TDZD) deriv. 8', 'HSCI1_000174', 's2926', 'GSK-3|A Inhibitor I;NP 01139', 'AKOS016004653', 'CCG-206841', 'CS-1671', 'FS-2551', 'NCGC00165913-01', 'NCGC00165913-02', 'NCGC00165913-03', 'NCGC00165913-12', 'TDZD-8, >=98% (HPLC), needles', 'AC-35779', 'HY-11012', 'LS-13757', 'DB-068679', 'DS-015909', 'B4436', 'TDZD-8; GSK-3|A Inhibitor I; NP 01139', 'A875545', 'GSK-3beta Inhibitor I - CAS 327036-89-5', 'J-018843', 'J-514480', 'BRD-K45685959-001-02-7', 'Q27077898', 'U3W', 'GSK-3b Inhibitor I', 'TDZD8', '1,2,4-Thiadiazolidine-3,5-dione,2-methyl-4-(phenylmethyl)-', 'FT-0662841', 'GSK-3β Inhibitor I; NP 01139', 'TDZD-8', 'TDZD-8', '327036-89-5']	222.046299	2.4018700000000006	missing	mcebio	pluskal_mce_1D1_L15_id
QHLITPHIARVDJI-UHFFFAOYSA-N	QHLITPHIARVDJI	NCC1CCN(c2nccc(-c3cc4ccccc4cc3)n2)CC1	NCC1CCN(c2nccc(-c3cc4ccccc4cc3)n2)CC1	1123231-07-1	['1123231-07-1', 'WAY-262611', '(1-(4-(naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methanamine', 'MAY-262611', 'CHEMBL570667', '[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]methanamine', '{1-[4-(naphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl}methanamine', 'WAY262611 2HCl', 'DKK1 inhibitor', 'SCHEMBL3647243', 'CHEBI:125547', 'QHLITPHIARVDJI-UHFFFAOYSA-N', 'BCP10871', 'EX-A2096', 'YUB23107', 'BDBM50303037', 's9828', 'AKOS026750289', 'CCG-208093', 'CS-3286', 'MAY 262611', 'WAY 262611', 'NCGC00386713-03', 'NCGC00386713-06', 'AC-35930', 'AS-56174', 'DA-33417', 'HY-11035', 'C71411', 'A894602', 'BRD-K37885773-001-01-9', 'Q27216163', '({1-[4-(2-naphthyl)pyrimidin-2-yl]piperidin-4-yl}methyl)amine', '[1-[4-(2-naphthalenyl)-2-pyrimidinyl]-4-piperidinyl]methanamine', '4-Piperidinemethanamine, 1-[4-(2-naphthalenyl)-2-pyrimidinyl]-', '1-{1-[4-(NAPHTHALEN-2-YL)PYRIMIDIN-2-YL]PIPERIDIN-4-YL}METHANAMINE', 'WAY262611', 'FT-0718137', '1123231-07-1', 'WAY-262611', '1123231-07-1']	318.184447	2.2828500000000007	positive	mcebio	pluskal_mce_1D1_L15_id
ULWCDKMLERRCJA-UHFFFAOYSA-N	ULWCDKMLERRCJA	CC(=O)C(=O)Oc1ccccc1C(=O)O	CC(=O)C(=O)Oc1ccccc1C(=O)O	856095-68-6	['856095-68-6', 'OBA-09', '2-((2-Oxopropanoyl)oxy)benzoic acid', 'O-Pyruvoylsalicylic acid hydrate', '2-(2-oxopropanoyloxy)benzoic acid', '2-[(2-OXOPROPANOYL)OXY]BENZOIC ACID', 'C10H8O5', 'SCHEMBL4301243', '2-((2-Oxopropanoyl)oxy)benzoicacid', 'AKOS027276387', 'BS-42434', 'HY-12840', 'E84498', '856095-68-6', 'OBA-09', '856095-68-6']	208.037173	0.3620800000000001	negative	mcebio	pluskal_mce_1D1_L15_id
RDALZZCKQFLGJP-UHFFFAOYSA-N	RDALZZCKQFLGJP	Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1	Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1	CB-5083	['CB-5083', '1542705-92-9', 'CB5083', 'CB 5083', '1-(4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-2-methyl-1H-indole-4-carboxamide', '591IV6UL6J', '1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide', '1-(7,8-Dihydro-4-((phenylmethyl)amino)-5H-pyrano(4,3-d)pyrimidin-2-yl)-2-methyl-1H-indole-4-carboxamide', '1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide', '1H-Indole-4-carboxamide, 1-(7,8-dihydro-4-((phenylmethyl)amino)-5H-pyrano(4,3-d)pyrimidin-2-yl)-2-methyl-', 'JDP', 'UNII-591IV6UL6J', 'CHEMBL3747513', 'SCHEMBL15421452', 'EX-A773', 'CB 5083 [WHO-DD]', 'DTXSID801022542', 'HMS3873E13', 'BCP23807', 'BDBM50500325', 'MFCD28963914', 'NSC786100', 'AKOS025396184', 'CCG-268805', 'CS-5405', 'NSC-786100', 'NCGC00481317-01', 'NCGC00481317-03', 'AC-29018', 'AS-55872', 'BC177445', 'HY-12861', 'CB-5083; CB 5083', 'FT-0700217', 'S8101', '1-[4-(BENZYLAMINO)-5H,7H,8H-PYRANO[4,3-D]PYRIMIDIN-2-YL]-2-METHYLINDOLE-4-CARBOXAMIDE', 'J3.551.815K', 'CB-5083', 'CB-5083', '1542705-92-9']	413.185175	2.24003	both	mcebio	pluskal_mce_1D1_L15_id
DPLMXAYKJZOTKO-UHFFFAOYSA-N	DPLMXAYKJZOTKO	CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cc6ccccc6nc5)cc4c32)cc1	CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cc6ccccc6nc5)cc4c32)cc1	1345675-02-6	['1345675-02-6', 'ETP-46464', 'ETP46464', '2-methyl-2-(4-(2-oxo-9-(quinolin-3-yl)-2,4-dihydro-1H-[1,3]oxazino[5,4-c]quinolin-1-yl)phenyl)propanenitrile', '2-Methyl-2-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)phenyl]propanenitrile', 'CHEMBL3334621', '2-METHYL-2-{4-[2-OXO-9-(QUINOLIN-3-YL)-4H-[1,3]OXAZINO[5,4-C]QUINOLIN-1-YL]PHENYL}PROPANENITRILE', 'alpha,alpha-dimethyl-4-[2-oxo-9-(3-quinolinyl)-2H-[1,3]oxazino[5,4-c]quinolin-1(4H)-yl]-benzeneacetonitrile', 'SCHEMBL17466882', 'EX-A338', 'HMS3653L06', 'BCP08061', 'VDC67502', 'BDBM50044977', 'ETP 46464', 'MFCD23160051', 's8050', 'AKOS026750344', 'CCG-269452', 'CS-1683', 'ETP-46464?', 'NCGC00386292-05', '2-methyl-2-(4-(2-oxo-9-(quinolin-3-yl)-2H-[1,3]oxazino[5,4-c]quinolin-1(4H)-yl)phenyl)propanenitrile', 'AC-31524', 'AS-16942', 'DA-33631', 'HY-15521', 'SW219762-1', 'ETP-46464, >=98% (HPLC)', 'A887884', '2-Methyl-2-(4-(2-oxo-9-(quinolin-3-yl)-2H-[1,3]oxazino[5,4-c]quinolin-1(4H)-yl)phenyl)propanenitrile;ETP-46464', 'FT-0744164', '1345675-02-6', 'ETP-46464', '1345675-02-6']	470.174276	4.931980000000005	positive	mcebio	pluskal_mce_1D1_L15_id
RXERRVKLABZRCU-UHFFFAOYSA-N	RXERRVKLABZRCU	CC(=O)Nc1c2c(O)c(N=Nc3c4cc(S(=O)(=O)O)ccc4c(N=Nc4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc1	CC(=O)Nc1c2c(O)c(N=Nc3c4cc(S(=O)(=O)O)ccc4c(N=Nc4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc1	Brilliant Black	['Brilliant Black', '13699-36-0', 'Black BN', 'Blue Black BN', 'Brilliant Black A', 'Food black 1', 'Brilliant Acid Black BNA Export', '4-acetamido-5-hydroxy-6-[[7-sulfo-4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonic acid', 'Brilliant Acid Black BN Extra Pure A', '4-acetamido-5-hydroxy-6-((7-sulfo-4-((4-sulfophenyl)diazenyl)naphthalen-1-yl)diazenyl)naphthalene-1,7-disulfonic acid', 'SCHEMBL4207305', 'SCHEMBL4207318', 'SCHEMBL6120387', 'SCHEMBL8647387', 'CHEMBL1897478', 'SCHEMBL18775362', 'SCHEMBL19805036', 'DTXSID20859739', 'CHEBI:184515', 'E151', '4-(Acetylamino)-5-hydroxy-6-[[7-sulfo-4-[(4-sulfophenyl)azo]-1-naphthalenyl]azo]-1,7-naphthalenedisulfonic acid, 9CI', '4-(Acetylamino)-5-hydroxy-6-[2-[7-sulfo-4-[2-(4-sulfophenyl)diazenyl]-1-naphthalenyl]diazenyl]-1,7-naphthalenedisulfonic acid', '4-acetamido-5-hydroxy-6-((7-sulfo-4-((4-sulfophenyl)diazenyl)naphthalen-1-yl)diazenyl)naphthalene-1,7-disulfonicacid', '4-acetamido-5-hydroxy-6-[[7-sulo-4-[(4-sulophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulonic acid', 'N-{8-hydroxy-4,6-disulfO-7-[(e)-2-{7-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidic acid', 'Brilliant Black BN', '4-Acetamido-5-hydroxy-6-({7-sulfo-4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl}diazenyl)naphthalene-1,7-disulfonic acid', '2519-30-4', 'E 151', 'Brilliant Black', 'Brilliant Black BN', '2519-30-4']	778.996784	1.8202599999999995	missing	mcebio	pluskal_mce_1D1_L15_id
KNBSYZNKEAWABY-UHFFFAOYSA-N	KNBSYZNKEAWABY	O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12	O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12	130798-51-5	['130798-51-5', 'Mdl-29951', 'Mdl 29951', '3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid', '2-Carboxy-4,6-dichloro-1H-indole-3-propanoic acid', '1H-Indole-3-propanoic acid, 2-carboxy-4,6-dichloro-', 'CHEMBL31344', '3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID', '1lev', 'Maybridge3_007017', 'Biomol-NT_000207', 'Oprea1_596892', 'BPBio1_001266', 'SCHEMBL8463078', 'EX-A270', 'HMS1450O21', 'HMS3604I17', 'BCP08592', 'BDBM50004952', 'MFCD00897722', 'AKOS026750250', 'CCG-251602', 'CS-1958', 'DB04175', 'MDL 29951?', 'IDI1_018404', 'NCGC00163269-01', 'NCGC00163269-02', 'AC-35287', 'AS-68689', 'DA-33415', 'HY-16312', 'NS00068109', '2-Carboxy-4,6-dichloro-1H-indole-3-propionic acid', 'BRD-K59753853-001-01-5', 'Q27095008', 'FT-0700161', 'A13729', '130798-51-5', 'MDL-29951', '130798-51-5']	300.990863	2.65226	negative	mcebio	pluskal_mce_1D1_L15_id
JHPNVNIEXXLNTR-UHFFFAOYSA-O	JHPNVNIEXXLNTR	C[N+](C)(C)CCCC(=O)O	C[N+](C)(C)CCCC(=O)O	10329-41-6	['10329-41-6', '4-TRIMETHYLAMMONIOBUTANOATE', '3-carboxy-N,N,N-trimethylpropan-1-aminium', '3-carboxypropyl(trimethyl)azanium', '1-Propanaminium, 3-carboxy-N,N,N-trimethyl-', '(3-carboxypropyl)trimethylazanium', '4-(trimethylammonio)butanoic acid', 'Deoxycarnitine hydrochloride', '3-carboxypropyl-trimethyl-ammonium', 'NM2', '4c5w', 'bmse000794', 'bmse000894', 'C01181', 'SCHEMBL172269', '4-N-trimethylammonium butyrate', 'CHEBI:1941', '(3-Carboxypropyl)trimethylammonium', 'DTXSID501043024', 'PD098599', 'Q27105530', 'NM3', 'gamma-Butyrobetaine hydrochloride', '6249-56-5', '(3-Carboxypropyl)trimethylammonium chloride', '3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride', '1-Propanaminium, 3-carboxy-N,N,N-trimethyl-, chloride', '3-carboxypropyl(trimethyl)azanium;chloride', '3-Carboxy-N,N,N-trimethyl-1-propanaminium chloride', 'Trimethylaminobutyrate', 'MFCD00011905', 'gamma-Butyrobetain-chlorid [German]', 'gamma-Butyrobetain-chlorid', 'AMMONIUM, (3-CARBOXYPROPYL)TRIMETHYL-, CHLORIDE', '3-carboxypropyl(trimethyl)azanium,chloride', 'Deoxycarnitinehydrochloride', 'y-Butyrobetaine hydrochloride', '3-Carboxy-N,N,N-trimethylpropan-1-aminiumchloride', 'Gama-Butyrobetaine hydrochloride', 'SCHEMBL1758660', 'AKOS015917353', '4-HYDRAZINO-BENZOICACIDHYDRAZIDE', 'DS-3817', 'HY-113270A', '(3-Carboxypropyl)trimethylammonium chlor', 'SY104366', '3-carboxypropyl(trimethyl)ammonium chloride', 'CS-0080097', 'FT-0706963', 'D83216', 'A833809', '(3-Carboxypropyl)trimethylammonium chloride, technical grade', 'trimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium chloride', '(3-Carboxypropyl)trimethylammonium chloride (gamma-Butyrobetaine hydrochloride)', 'γ-Butyrobetaine hydrochloride', '10329-41-6', '(3-Carboxypropyl)trimethylammonium chloride', '6249-56-5']	146.117555	0.5574000000000001	positive	mcebio	pluskal_mce_1D1_L16_id
FTODTDQFHDJWIQ-UHFFFAOYSA-N	FTODTDQFHDJWIQ	CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Cc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)CC1	CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Cc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)CC1	1421227-53-3	['1421227-53-3', 'WS6', 'N-(6-(4-(2-((4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide', 'N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)methyl]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide', '4-[[6-[(Cyclopropylcarbonyl)amino]-4-pyrimidinyl]oxy]-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-benzeneacetamide', 'Benzeneacetamide, 4-[[6-[(cyclopropylcarbonyl)amino]-4-pyrimidinyl]oxy]-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-', 'N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide', 'CHEMBL3633033', 'SCHEMBL21939207', 'WS-6;WS 6', 'FTODTDQFHDJWIQ-UHFFFAOYSA-N', 'DTXSID901101882', 'BCP10967', 'EX-A2182', 'WGC22753', 'MFCD26793882', 'AKOS026750355', 'CCG-270085', 'CS-3447', 'NCGC00384169-08', 'AC-33128', 'AS-16478', 'DA-45012', 'HY-12461', 'S7442', 'A899220', '4-[[6-[(Cyclopropylcarbonyl) amino]-4-pyrimidinyl]oxy]-N-[4-[(4- methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-benzeneacetamide', '4-[[6-[(Cyclopropylcarbonyl)amino]-4-pyrimidinyl]oxy]-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-benzeneacetam ide', '4-[[6-[(Cyclopropylcarbonyl)amino]-4-pyrimidinyl]oxy]-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzeneacetamide', 'FT-0745267', 'N-[6-[4-[2-[[4-[(4-Methylpiperazine-1-yl)methyl]-3-(trifluoromethyl)phenyl]amino]-2-oxoethyl]phenoxy]pyrimidine-4-yl]cyclopropane-1-carboxamide', '1421227-53-3', 'WS6', '1421227-53-3']	568.240974	2.7146300000000005	both	mcebio	pluskal_mce_1D1_L16_id
WQAVPPWWLLVGFK-VTNASVEKSA-N	WQAVPPWWLLVGFK	COc1ccc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)cc1	COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1	ONX-0914	['ONX-0914', '960374-59-8', 'PR 957', '(S)-3-(4-methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide', 'ONX 0914', 'CHEMBL3237875', 'ONX-0914 (PR-957)', 'PR-957', '(2S)-3-(4-METHOXYPHENYL)-N-[(2S)-1-[(2R)-2-METHYLOXIRAN-2-YL]-1-OXO-3-PHENYLPROPAN-2-YL]-2-[(2S)-2-[2-(MORPHOLIN-4-YL)ACETAMIDO]PROPANAMIDO]PROPANAMIDE', '(2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide', 'GTPL9031', 'SCHEMBL8107216', 'EX-A459', 'PR957', 'BCP07652', 'BDBM50007203', 'MFCD26794217', 'AKOS025404933', 'CS-1625', 'NCGC00378964-01', 'AS-35161', 'HY-13207', 'Q27088204', '(2S)-N-[(1S)-1-benzyl-2-[(2R)-2-methyloxiran-2-yl]-2-oxo-ethyl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholinoacetyl)amino]propanoyl]amino]propanamide', 'ONX-0914', 'ONX-0914', '960374-59-8']	580.2897	0.0730700000000075	both	mcebio	pluskal_mce_1D1_L16_id
HRAQDVZJYIAWOV-UHFFFAOYSA-N	HRAQDVZJYIAWOV	Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O	Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O	CVT-12012	['CVT-12012', '1018675-35-8', '2-Hydroxy-N-(2-(3-methyl-2-oxo-7-(((3-(trifluoromethyl)phenyl)methyl)amino)-1,2-dihydroquinoxalin-1-yl)ethyl)acetamide', 'CHEMBL573829', 'OH3J29Q653', 'Acetamide, 2-hydroxy-N-(2-(3-methyl-2-oxo-7-(((3-(trifluoromethyl)phenyl)methyl)amino)-1(2H)-quinoxalinyl)ethyl)-', '2-hydroxy-N-(2-(3-methyl-2-oxo-7-((3-(trifluoromethyl)benzyl)amino)quinoxalin-1(2H)-yl)ethyl)acetamide', 'UNII-OH3J29Q653', 'HRAQDVZJYIAWOV-UHFFFAOYSA-N', 'SCHEMBL906403', 'BCP30029', 'EX-A2767', 'BDBM50298898', 'AKOS040759002', '2-hydroxy-N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide', 'AC-36268', 'CVT 12012; CVT12012', 'HY-11034', 'MS-27775', 'CS-0003005', 'Q27285651', '2-hydroxy-N-(2-(3-methyl-2-oxo-7-(3-(trifluoromethyl)benzylamino)quinoxalin-1(2H)-yl)ethyl)acetamide', 'CVT-12012', 'CVT-12012', '1018675-35-8']	434.156575	2.37105	both	mcebio	pluskal_mce_1D1_L16_id
OEGJBRZAJRPPHL-UHFFFAOYSA-N	OEGJBRZAJRPPHL	Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F	Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F	210302-17-3	"['210302-17-3', 'BAM 15', 'BAM15', 'N5,N6-bis(2-Fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine', 'N-[6-(2-Fluoroanilino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N-(2-fluorophenyl)amine', '5-N,6-N-bis(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine', 'n5,n6-bis(2-fluorophenyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine', 'Oprea1_627044', 'CHEMBL3627755', 'SCHEMBL17240563', 'C16H10F2N6O', 'OEGJBRZAJRPPHL-UHFFFAOYSA-N', 'EX-A1896', 'BAM 15.00', 'STK667389', 'AKOS005526614', '(2-fluorophenyl){6-[(2-fluorophenyl)amino](1,2,5-oxadiazolo[3,4-e]pyrazin-5-yl )}amine', 'BAM15, >=98% (HPLC)', 'AC-36235', 'BS-16466', 'HY-110284', 'CS-0033152', 'S0411', 'D80614', 'A935877', 'Furazano[3,4-b]pyrazine, 5,6-di(2-fluorophenylamino)-', ""N,N'-bis(2-fluorophenyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine"", '210302-17-3', 'BAM 15', '210302-17-3']"	340.088415	1.82734	both	mcebio	pluskal_mce_1D1_L16_id
SOLUWJRYJLAZCX-LYOVBCGYSA-N	SOLUWJRYJLAZCX	O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O	O=C(NCc1c(F)cc(F)cc1F)c1cn2C[C@H]3O[C@@H]4CC[C@@H](C4)N3C(=O)c2c(O)c1=O	Bictegravir	"['Bictegravir', '1611493-60-7', 'GS-9883', 'Bictegravir [INN]', 'GS-9883-01', ""(2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluorobenzyl)-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide"", '8GB79LOJ07', '(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide', ""2,5-Methanopyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazepine-10-carboxamide, 2,3,4,5,7,9,13,13a-octahydro-8-hydroxy-7,9-dioxo-N-((2,4,6-trifluorophenyl)methyl)-, (2R,5S,13aR)-"", 'Bictegravir [USAN:INN]', 'bictegravirum', 'UNII-8GB79LOJ07', 'GS 9883', 'BICTEGRAVIR [MI]', 'Bictegravir (USAN/INN)', 'BICTEGRAVIR [USAN]', 'BICTEGRAVIR [WHO-DD]', 'CHEMBL3989866', 'SCHEMBL15914278', 'GTPL11575', 'C21H18F3N3O5', 'CHEBI:172943', 'SOLUWJRYJLAZCX-LYOVBCGYSA-N', 'BDBM330048', 'DTXSID701027937', 'AMY12383', 'BCP25703', 'EX-A3161', 'Bictegravir (100 mg/mL in DMSO)', 'GS9883', 's5911', 'AKOS032954062', 'DB11799', 'DT-0020', 'AC-30658', 'HY-17605', 'CS-0014685', 'NS00073631', 'D10909', 'N16998', 'US9663528, 42', 'A902376', 'EN300-22793610', 'Q27270406', 'GS-9883; GS 9883; GS9883; GS-9883-01', '(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0(2),(1)(1).0?,?]hexadeca-4,7-diene-7-carboxamide', '(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-diene-7-carboxamide', ""(2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluorobenzyl)-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2, 1-b][1,3]oxazepine-10-carboxamide"", 'Bictegravir', 'Bictegravir', '1611493-60-7']"	449.119855	1.9077500000000005	missing	mcebio	pluskal_mce_1D1_L16_id
GYHCTFXIZSNGJT-UHFFFAOYSA-N	GYHCTFXIZSNGJT	Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1	Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1	Tolvaptan	"['Tolvaptan', '150683-30-0', 'Samsca', 'OPC-41061', 'OPC 41061', 'jinarc', 'N-(4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide', 'N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide', '(R)-(+)-Tolvaptan', 'UNII-21G72T1950', 'JYNARQUE', 'DTXSID3048780', 'HSDB 8196', 'OPC-41061(TOLVAPTAN)', 'Tolvaptan (OPC-41061)', 'CHEMBL344159', '7-Chloro-5-hydroxy-1-(2-methyl-4-(2-methylbenzoylamino)benzoyl)2,3,4,5-tetrahydro-1H-1-benzazepine', '21G72T1950', 'DTXCID9028706', 'CHEBI:32246', 'Benzamide, N-(4-((7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methyl-', 'NCGC00183001-01', '(S)-(-)-Tolvaptan', 'TOLVAPTAN (MART.)', 'TOLVAPTAN [MART.]', 'benzazepine derivative, 32', 'tolvaptanum', 'Tolvaptan [USAN:INN:BAN]', 'MFCD09838782', 'Tolvaptan [INN]', 'Tolvaptan- Bio-X', 'Benzamide, N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methyl-', 'N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide', 'N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide', 'TOLVAPTAN [JAN]', 'TOLVAPTAN [MI]', 'TOLVAPTAN [USAN]', 'TOLVAPTAN [VANDF]', 'TOLVAPTAN [WHO-DD]', 'TOLVAPTAN [EMA EPAR]', 'SCHEMBL242421', 'GTPL2226', 'TOLVAPTAN [ORANGE BOOK]', 'BDBM35723', 'C03XA01', 'GYHCTFXIZSNGJT-UHFFFAOYSA-N', 'HMS3604L08', 'HMS3656K20', 'HMS3744A09', '(R)-N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide', 'N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide', 'Tox21_113256', 'PDSP1_001738', 'PDSP2_001721', 's2593', 'AKOS015994735', 'Tolvaptan, >=98% (HPLC), powder', 'CCG-269223', 'CS-0572', 'KS-1315', 'AC-22748', 'BT164486', 'HY-17000', 'N-(4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]-azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide', 'AM20090726', 'CAS-150683-30-0', 'FT-0675287', 'FT-0675288', 'SW219182-1', 'EN300-123019', 'AB01565822_02', 'A809063', 'L001628', 'Q426132', 'SR-01000942265', 'SR-01000942265-1', 'Z1546610480', 'H-D-PHE-PRO-ARG-5-AMIDO-ISOPHTHALICACID-DIMETHYLESTERACETATESALT', ""(+-)-4'-((7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl) carbonyl)-o-tolu-m-toluidide"", ""(+-)-4'-((7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-o-tolu-m-toluidide"", ""(+/-)-4'-((7-CHLORO-2,3,4,5-TETRAHYDRO-5-HYDROXY-1H-1-BENZAZEPIN-1-YL) CARBONYL)-O-TOLU-M-TOLUIDIDE"", '5-hydroxy-7-chloro-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1h-benzazepine', '7-chloro-5-hydroxy-1-[2-methyl-4-(2-methyl benzoyl amino) benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine', '7-chloro-5-hydroxy-1-[2-methyl-4-(2-methylbenzoylamino) benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine', '7-chloro-5-hydroxy-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine', 'N-(4-(((5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methylbenzamide', 'N-(4-((7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methyl-', 'N-[4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-3-methyl-phenyl]-2-methyl-benzamide', 'N-[4-(7-chloro-5-hydroxy2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide', 'N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methyl-benzamide; 1H-1-Benzazepine, benzamide deriv.; 1-[4-(2-Methylbenzoylamino)-2-methylbenzoyl]-7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-ol; OPC 41061; Samsca; Tolvaptan', 'Tolvaptan', 'Tolvaptan', '150683-30-0']"	448.15537	4.648370000000004	both	mcebio	pluskal_mce_1D1_L16_id
HSJFYRYGGKLQBT-UHFFFAOYSA-N	HSJFYRYGGKLQBT	COc1ccccc1OC(=O)c1ccccc1OC(C)=O	COc1ccccc1OC(=O)c1ccccc1OC(C)=O	Guacetisal	['Guacetisal', '55482-89-8', '2-methoxyphenyl 2-acetoxybenzoate', 'Guacetisal [INN]', 'Aspirin guaiacol ester', 'Prontomucil', 'o-Methoxyphenyl salicylate acetate', 'Broncaspin', 'T6EKB9V2O2', 'Benzoic acid, 2-(acetyloxy)-, 2-methoxyphenyl ester', 'Guacetisalum', 'Guacetisal (INN)', '(2-methoxyphenyl) 2-acetyloxybenzoate', 'Guacetisalum [INN-Latin]', 'EINECS 259-663-1', 'UNII-T6EKB9V2O2', 'Prontomucil (TN)', 'GUACETISAL [MART.]', 'GUACETISAL [WHO-DD]', 'SCHEMBL948974', 'CHEMBL2105097', 'DTXSID40204060', 'CHEBI:135185', 'ASPIRIN GUAIACOL ESTER [MI]', 'BCP13585', 'MFCD00864354', 'AKOS016013942', 'CS-7899', 'DB13538', 'DS-6467', 'HY-17477', 'NS00033326', 'D07292', 'O10824', 'A913310', 'Q1028455', 'Guacetisal (Aspirin)', 'Guacetisal', 'Guacetisal', '55482-89-8']	286.084124	1.39776	missing	mcebio	pluskal_mce_1D1_L16_id
PGFQXGLPJUCTOI-WYMLVPIESA-N	PGFQXGLPJUCTOI	CC(=CC(=O)Nc1ccccc1C(=O)O)c1cc2ccccc2cc1	C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1cc2ccccc2cc1	BIBR 1532	['BIBR 1532', '321674-73-1', 'BIBR1532', '(E)-2-(3-(naphthalen-2-yl)but-2-enamido)benzoic acid', 'CHEMBL27323', '2-{[(2e)-3-(Naphthalen-2-Yl)but-2-Enoyl]amino}benzoic Acid', '2197129-84-1', '2-(3-Naphthalen-2-yl-but-2-enoylamino)-benzoic acid', 'MLS006011127', 'SCHEMBL16964998', 'CHEBI:94985', '2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic Acid', 'DTXSID70432975', 'EX-A381', 'GLXC-25625', 'IBR 1532', 'WMA67473', 'Telomerase Inhibitor X, BIBR1532', 'BDBM50126186', 'MFCD11112195', 's1186', 'AKOS024457366', 'CCG-264852', 'CS-0902', 'NCGC00242492-01', 'NCGC00242492-09', 'AC-26865', 'AS-56088', 'HY-17353', 'SMR004702907', 'SW219803-1', '2-(3-(Naphthalen-2-yl)but-2-enamido)benzoicacid', '2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid', 'BRD-K04623885-001-01-8', 'Q27455481', '2-[(e)-3-naphthalen-2-yl-but-2-enoylamino]-benzoic acid', '2-[[(2E)-3-(2-Naphthalenyl)-1-oxo-2-butenyl1-yl]amino]benzoic acid', '55C', 'BIBR-1532', 'EC-000.2388', '2-[[(2E)-3-(2-Naphthalenyl)-1-oxo-2-butenyl1-yl]amino]benzoicacid', 'BIBR 1532', 'BIBR 1532', '321674-73-1']	331.120843	3.661550000000002	both	mcebio	pluskal_mce_1D1_L16_id
BTCRKOKVYTVOLU-SJSRKZJXSA-N	BTCRKOKVYTVOLU	OCC1OC(c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Bexagliflozin	['Bexagliflozin', '1118567-05-7', 'EGT1442', 'EGT-1442', 'THR-1442', 'BRENZAVVY', 'EGT0001442', 'THR1442', 'Bexagliflozin [USAN]', 'bexagliflozina', 'bexagliflozine', 'bexagliflozinum', 'EGT-0001442', 'UNII-EY00JF42FV', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-(2-cyclopropoxyethoxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'EY00JF42FV', 'CHEMBL1808388', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', 'D-Glucitol, 1,5-anhydro-1-C-(4-chloro-3-((4-(2-(cyclopropyloxy)ethoxy)phenyl)methyl)phenyl)-, (1S)-', 'Bexagliflozin (USAN)', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[[4-[2-(cyclopropyloxy)ethoxy]phenyl]methyl]phenyl]-D-glucitol', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-((4-(2-(cyclopropyloxy)ethoxy)phenyl)methyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Bexacat', '(2S,3R,4R,5S,6R)-2-[4-Chloro-3-({4-[2-(cyclopropyloxy)ethoxy]phenyl}methyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[[4-[2-(cyclopropyloxy)ethoxy]phenyl]methyl]phenyl]-, (1S)-', 'bexagliflozin tablets', 'EGT1442; Bexagliflozin', 'BEXAGLIFLOZIN [INN]', 'SCHEMBL302200', 'BEXAGLIFLOZIN [WHO-DD]', 'GTPL12335', 'BTCRKOKVYTVOLU-SJSRKZJXSA-N', 'CHEBI:229225', 'Bexagliflozin(THR1442EGT1442)', 'EGT 1442', 'EX-A2332', 'THR 1442', 'BDBM50349249', 'Bexagliflozin(THR1442EGT1442)|', 'AKOS030526255', 'CS-5702', 'DB12236', 'compound 29 [PMID: 21737266]', 'AC-33643', 'AS-55919', 'HY-17604', 'NS00072851', 'EGT-0001442, THR-1442', 'C71393', 'D10865', 'J-500393', 'Q27277423', '(1S)-1,5-anhydro-1-(4-chloro-3-{4-[2-(cyclopropyloxy)ethoxy]benzyl}phenyl)-D-glucitol', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-{4-[2-(cyclopropyloxy)ethoxy]benzyl}phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-({4-[2-(cyclopropyloxy)ethoxy]phenyl}methyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', 'EGT1442; EGT0001442; THR-1442', 'Bexagliflozin', 'Bexagliflozin', '1118567-05-7']	464.160181	1.3769599999999995	both	mcebio	pluskal_mce_1D1_L16_id
MIQNXKWDQRNHAU-UHFFFAOYSA-N	MIQNXKWDQRNHAU	Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1	Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1	1235318-89-4	['1235318-89-4', 'ADX88178', 'ADX-88178', '5-methyl-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)thiazol-2-amine', '2-PYRIMIDINAMINE, 4-METHYL-N-[5-METHYL-4-(1H-PYRAZOL-4-YL)-2-THIAZOLYL]-', 'CHEMBL3609729', '5-methyl-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine', '4-methyl-N-[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]pyrimidin-2-amine', '4-methyl-N-[5-methyl-4-(1H-pyrazol-4-yl)-2-thiazolyl]-2-Pyrimidinamine', 'SCHEMBL369060', 'GTPL6238', 'BCP32622', 'ADX 88178', 'ADX88178?', 'BDBM50116515', 'MFCD21340285', '2-PyriMidinaMine,4-Methyl-N-[5-Methyl-4-(1H-pyrazol-4-yl)-2-thiazolyl]-', 'AKOS030228680', 'CS-6961', 'SB16992', 'ADX 88178; ADX88178', 'AS-72883', 'HY-18654', 'DB-020207', 'A857273', 'Q27074322', 'BQI', 'FT-0756913', '1235318-89-4', 'ADX88178', '1235318-89-4']	272.084415	1.4329799999999997	positive	mcebio	pluskal_mce_1D1_L17_id
IDKAKZRYYDCJDU-YJRDPZTCSA-N	IDKAKZRYYDCJDU	CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1	CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2c(F)c(Cl)ccc2)[C@@]12C(=O)Nc1c2ccc(Cl)c1	MI-773	"['MI-773', '1303607-07-9', ""(2'R,3S,4'S,5'R)-6-Chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1,2-dihydro-N-(trans-4-hydroxycyclohexyl)-2-oxospiro[3H-indole-3,3'-pyrrolidine]-5'-carboxamide"", 'MI 773', ""(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-((1r,4R)-4-hydroxycyclohexyl)-2'-neopentyl-2-oxospiro[indoline-3,3'-pyrrolidine]-5'-carboxamide"", 'SCHEMBL6882778', 'CHEMBL3986239', 'CHEMBL4537826', 'SCHEMBL15214439', 'SCHEMBL15214524', 'SCHEMBL15214577', 'SCHEMBL20360344', 'IDKAKZRYYDCJDU-YJRDPZTCSA-N', 'BDBM119713', 'EX-A5976', 'NSC781009', 'NSC-781009', 'HY-17493', 'MS-30202', 'US8680132, MI- 773', 'P14644', ""(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide"", 'A14423', '(2R,3S,4S,5R)-6-CHLORO-4-(3-CHLORO-2-FLUOROPHENYL)-N-((1R,4R)-4-HYDROXYCYCLOHEXYL)-2-NEOPENTYL-2-OXOSPIRO[INDOLINE-3,3-PYRROLIDINE]-5-CARBOXAMIDE', 'MI-773', 'MI-773', '1303607-07-9']"	561.196126	4.812470000000003	both	mcebio	pluskal_mce_1D1_L17_id
LCVOJBGSGIOMKF-UHFFFAOYSA-N	LCVOJBGSGIOMKF	COc1ccc(-c2cnc(NCc3cc(OC)ccc3)n2C)cc1	COc1ccc(-c2cnc(NCc3cc(OC)ccc3)n2C)cc1	827327-28-6	['827327-28-6', 'MALAT1-IN-1', 'TC SL C5', 'N-(3-methoxybenzyl)-5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine', '5-(4-Methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1-methyl-1H-Imidazol-2-amine', '5-(4-methoxyphenyl)-n-((3-methoxyphenyl)methyl)-1-methyl-1h-imidazol-2-amine', 'MALAT1 inhibitor 5?', 'EX-A4682', '5-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine', 'AKOS000614234', 'MS-24802', 'HY-115579', 'CS-0088721', 'E75072', 'N-(3-methoxybenzyl)-5-(4-methoxyphenyl)-1H-imidazol-2-amine', 'STK121054', '(3-Methoxy-benzyl)-[5-(4-methoxy-phenyl)-1-methyl-1H-imidazol-2-yl]-amine', '827327-28-6', 'MALAT1-IN-1', '827327-28-6']	323.163377	1.97624	missing	mcebio	pluskal_mce_1D1_L17_id
HDKWFBCPLKNOCK-SFHVURJKSA-N	HDKWFBCPLKNOCK	Cc1c(C(=O)NCC(=O)NCC(F)(F)F)sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c1	Cc1c(C(=O)NCC(=O)NCC(F)(F)F)sc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c1	Lotilaner	['Lotilaner', '1369852-71-0', 'Credelio', 'Lotilaner [INN]', 'UNII-HEH4938D7K', 'XDEMVY', 'HEH4938D7K', 'Lotilaner (ema epar: veterinary)', '(S)-5-[5-(3,4,5-Trichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-3-methylthiophene-2-carboxylic acid [(2,2,2-trifluoroethyl carbamoyl) methyl] amide', '2-Thiophenecarboxamide, 5-((5S)-4,5-dihydro-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-3-isoxazolyl)-3-methyl-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-', '3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide', '3-METHYI-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL)-5-((55)-5-(3,4,5-TRICHLOROPHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDRO-1,2-OXAZOL-3-YL)THIOPHENE-2-CARBOXAMIDE', 'Lotilaner [USAN:INN]', 'lotilanerum', 'Credelio CAT', 'LOTILANER [MI]', 'Lotilaner (USAN/INN)', 'LOTILANER [USAN]', 'Lotilaner ophthalmic solution', 'LOTILANER [GREEN BOOK]', 'CHEMBL3707310', 'SCHEMBL16860871', 'HDKWFBCPLKNOCK-SFHVURJKSA-N', 'DTXSID701027551', 'EX-A3269', 'AKOS040741968', 'AT39478', 'AC-36763', 'MS-30584', 'HY-116564', 'CS-0065903', 'D11212', 'Q27279888', '2-Thiophenecarboxamide, 5-[(5S)-4,5-dihydro-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-3-isoxazolyl]-3-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-; 5-[(5S)-4,5-Dihydro-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-3-isoxazolyl]-3-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-2-thiophenecarboxamide;', 'Lotilaner', 'Lotilaner', '1369852-71-0']	594.972565	5.788380000000002	negative	mcebio	pluskal_mce_1D1_L17_id
OUFYYVAASPLOAA-UHFFFAOYSA-N	OUFYYVAASPLOAA	Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1	Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1	108237-91-8	['108237-91-8', 'N-(4-Bromophenyl)-4-phenylthiazol-2-amine', 'RCGD423', 'RCGD 423', 'RCGD-423', 'N-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-amine', 'C15H11BrN2S', 'SCHEMBL14880942', 'BCP29631', 'MFCD01123615', 's6579', 'AKOS001609461', 'SB83300', 'BS-14409', 'HY-114775', 'N-(4-Bromophenyl)-4-phenyl-2-thiazolamine', 'CS-0064289', 'EU-0035331', 'D80809', 'SR-01000403872', 'SR-01000403872-1', 'N-(4-BROMOPHENYL)-N-(4-PHENYL-1,3-THIAZOL-2-YL)AMINE', 'RCGD 423; RCGD423; Regulator of cartilage growth and differentiation (RCGD) 423;4-bromo-phenyl-(4-phenyl-thiazol-2-yl)-amine', 'STL115097', 'N-(4-Bromophenyl)-4-phenylthiazole-2-amine', '108237-91-8', 'RCGD423', '108237-91-8']	329.982631	4.174960000000001	both	mcebio	pluskal_mce_1D1_L17_id
CVYPRDPBCXSVBN-WDZFZDKYSA-N	CVYPRDPBCXSVBN	Cn1nc(C(F)(F)F)c(C=C2SC(=S)NC2=O)c1SCc1ccc(Cl)cc1	Cn1nc(C(F)(F)F)c(/C=C2\SC(=S)NC2=O)c1SCc1ccc(Cl)cc1	ADAMTS-5 inhibitor	['ADAMTS-5 inhibitor', '929634-33-3', 'ADAMTS-5Inhibitor', 'CHEMBL231740', '(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one', '(Z)-5-((5-(4-chlorobenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one', '5-((5-((4-Chlorobenzyl)thio)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one', 'ADAMTS-5', 'BDBM50202186', 'AKOS040741046', 'MS-28156', 'HY-114996', 'CS-0064746', 'E99018', '5-((4-Chlorobenzylthio-3-trifluoromethyl-N-methyl-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one', '5-((5-(4-chlorobenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one', '5-[1-Methyl-3-(trifluoromethyl)-5-(4-chlorobenzylthio)-1H-pyrazole-4-ylmethylene]-2-thioxothiazolidine-4-one', 'ADAMTS-5 inhibitor', 'ADAMTS-5 Inhibitor', '929634-33-3']	448.970487	4.601260000000003	negative	mcebio	pluskal_mce_1D1_L17_id
BTGNGJJLZOIYID-UHFFFAOYSA-N	BTGNGJJLZOIYID	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	Sivelestat	"['Sivelestat', '127373-66-4', 'Ono-5046', '331731-18-1', '2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid', 'ONO5046', 'LY544349', 'ABT-D2E7', 'EI546', 'Sivelestat (ONO-5046)', 'UNII-FYS6T7F842', 'CHEMBL76688', 'DWI62G0P59', 'LY-544349', 'EI546;LY544349;ONO5046', 'Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester', 'Sivelestat [USAN]', '(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine', 'Elastase Inhibitor IV', '2-[(2-{4-[(2,2-dimethylpropanoyl)oxy]benzenesulfonamido}phenyl)formamido]acetic acid', 'N-(2-(4-(2,2-Dimethylpropionyloxy)phenylsulfonylamino)benzoyl)aminoacetic acid', 'Sivelestat [USAN:INN]', 'EI 546', 'Ono-EI-600', 'UNII-DWI62G0P59', 'LY 544349', 'SIVELESTAT [MI]', 'SIVELESTAT [INN]', 'Sivelestat (USAN/INN)', 'Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-', 'SIVELESTAT [MART.]', 'SIVELESTAT [WHO-DD]', 'US9073833, Sivelestat', 'SCHEMBL123221', 'GTPL6441', 'DTXSID9048304', 'CHEBI:135704', '2-(2-(4-(pivaloyloxy)phenylsulfonamido)benzamido)acetic acid', 'BDBM166439', 'o-(p-Hydroxybenzenesulfonamido)hippuric acid, pivalate (ester)', 'BCP09708', 'BDBM50084637', 'MFCD00889071', 's8136', 'AKOS022176173', 'CCG-269065', 'DB12863', 'SDCCGSBI-0633759.P001', ""N-[2-(N'-(Carboxymethyl)-aminocarbonyl)-phenyl]-4-t-butylcarbonyloxybenzenesulfonamide"", 'NCGC00263570-02', 'NCGC00263570-03', 'NCGC00346934-01', 'AS-74843', 'HY-17443', 'NS00071648', 'ONO5046;LY544349;EI546', 'D03788', 'Elastase Inhibitor IV - CAS 127373-66-4', 'A857463', 'J-005486', 'Q5646925', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester(ONO-5046)', 'Sivelestat sodium', 'Silvelestat', 'A14184', '150374-95-1', 'Sivelestat (sodium)', 'Sivelestat sodium salt', 'Sivelestat sodium anhydrous', 'Sivelestat sodium salt hydrate', 'sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate', '0CLL4232KD', 'Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-, monosodium salt', 'Propanoic acid, 2,2-dimethyl-, 4-(((2-(((carboxymethyl)amino)carbonyl)phenyl)amino)sulfonyl)phenyl ester, sodium salt (1:1)', 'SivelestatSodium', 'UNII-0CLL4232KD', 'HMS3262D11', 'SCHEMBL4411778', 'CHEMBL2107493', 'DTXSID00933925', 'GLXC-15087', 'BCP09709', 'Tox21_500815', 'BDBM50120433', 'HY-17443A', 'AKOS015833415', 'AKOS015963299', 'CCG-222119', 'LP00815', 'NCGC00261500-01', 'SIVELESTAT SODIUM SALT ANHYDROUS [MI]', 'A14073', 'A809036', 'J-008691', 'Q27236615', 'N-{2-[({4-[(2,2-Dimethylpropanoyl)oxy]phenyl}sulfonyl)amino]benzoyl}glycine sodium salt', 'Sivelestat sodium; N-[2-[[[4-(2,2-Dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]-(S)-glycine monosodium salt', 'sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;Sivelestat sodium', 'ONO5046-Na; Sodium sivelestat; EI546 sodium; LY544349 sodium', 'Sivelestat', 'Sivelestat (sodium)', '150374-95-1']"	434.114772	1.2475599999999998	both	mcebio	pluskal_mce_1D1_L17_id
RRGUKTPIGVIEKM-UHFFFAOYSA-N	RRGUKTPIGVIEKM	O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1	O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1	cilostazol	['cilostazol', '73963-72-1', 'Pletal', 'Cilostazole', 'Pletaal', 'OPC-13013', 'Cilostazolum', 'OPC-21', 'OPC 21', 'Cilostazolum [INN-Latin]', 'OPC 13013', '6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one', '6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one', 'CHEBI:31401', '6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone', '3,4-Dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-2(1H)-quinolinone', 'NSC-758936', 'BRN 3632107', 'DTXSID9045132', 'UNII-N7Z035406B', '6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydrocarbostyril', 'N7Z035406B', '6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2,3,4-tetrahydroquinolin-2-one', 'MLS000028470', 'DTXCID7025132', 'HSDB 8312', '6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydro-2(1H)-quinolinone', '6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one', 'MFCD00866780', 'NSC 758936', 'Cilostazol [USAN:USP:INN:BAN:JAN]', 'NCGC00015207-07', 'SMR000058428', 'Cilostazolum (INN-Latin)', '2(1H)-Quinolinone, 3,4-dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-', '2(1H)-quinolinone, 6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-', '2(1H)-Quionlinone, 6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-', '6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-2(1H)-quinolinone', 'CILOSTAZOL (MART.)', 'CILOSTAZOL [MART.]', 'CILOSTAZOL (USP-RS)', 'CILOSTAZOL [USP-RS]', 'CILOSTAZOL (USP MONOGRAPH)', 'CILOSTAZOL [USP MONOGRAPH]', '6-[4-(1-cyclohexyl-1h-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril', 'Cilostazol (USAN:USP:INN:BAN:JAN)', 'CAS-73963-72-1', 'Pletal (TN)', 'SR-01000003107', '2(1H)-Quinolinone, 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydro-', '6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy)-3,4-dihydro-1H-quinolin-2-one', '6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-1H-quinolin-2-one', 'Cilostazol,(S)', 'Cilostazolum (Latin)', 'Tocris-1692', 'CILOSTAZOL [MI]', 'Opera_ID_488', 'CILOSTAZOL [INN]', 'CILOSTAZOL [JAN]', 'Spectrum2_001118', 'Spectrum3_001170', 'Spectrum4_000772', 'Spectrum5_001762', 'CILOSTAZOL [USAN]', 'Lopac-C-0737', 'CILOSTAZOL [VANDF]', 'CHEMBL799', 'C 0737', 'CILOSTAZOL [WHO-DD]', 'Lopac0_000218', 'REGID_for_CID_2754', 'SCHEMBL16128', 'BSPBio_002759', 'KBioGR_001184', 'MLS000758281', 'MLS000759507', 'MLS001076067', 'MLS002153891', 'SPECTRUM1505230', 'SPBio_001256', 'Cilostazol (JP17/USP/INN)', 'GTPL7148', 'CILOSTAZOL [ORANGE BOOK]', 'KBio3_002259', 'BCPP000279', 'HMS1922N15', 'HMS2093M14', 'HMS2096F16', 'HMS2234C06', 'HMS3260L17', 'HMS3268O09', 'HMS3412B18', 'HMS3654J13', 'HMS3676B18', 'HMS3713F16', 'Pharmakon1600-01505230', 'BCP03724', 'Tox21_110098', 'Tox21_500218', 'BDBM50225508', 'CCG-39646', 'NSC758936', 's1294', 'AKOS015855512', 'Cilostazol, >=98% (HPLC), powder', 'OPC 13013; OPC 21; Pletaal', 'Tox21_110098_1', 'AC-4334', 'AM90304', 'BCP9000530', 'CS-1759', 'DB01166', 'KS-5154', 'LP00218', 'SDCCGSBI-0050206.P003', 'NCGC00015207-01', 'NCGC00015207-02', 'NCGC00015207-03', 'NCGC00015207-04', 'NCGC00015207-05', 'NCGC00015207-06', 'NCGC00015207-08', 'NCGC00015207-09', 'NCGC00015207-10', 'NCGC00015207-11', 'NCGC00015207-12', 'NCGC00015207-25', 'NCGC00022153-02', 'NCGC00022153-04', 'NCGC00022153-05', 'NCGC00022153-06', 'NCGC00022153-07', 'NCGC00260903-01', 'HY-17464', 'BCP0726000145', 'RETAL;PLETAL;OPC 21;PLETAAL;Cilostal', 'SBI-0050206.P002', 'C2587', 'EU-0100218', 'NS00009762', 'SW199053-2', 'D01896', 'F20538', 'AB00382988-14', 'AB00382988_15', 'AB00382988_16', 'A837982', 'Q258591', 'Q-200854', 'SR-01000003107-2', 'SR-01000003107-4', 'SR-01000003107-7', 'BRD-K67017579-001-04-2', 'BRD-K67017579-001-05-9', 'BRD-K67017579-001-07-5', 'BRD-K67017579-001-13-3', 'BRD-K67017579-001-17-4', 'SR-01000003107-10', 'Cilastatin sodium, Antibiotic for Culture Media Use Only', 'Z1501485368', 'Cilostazol, United States Pharmacopeia (USP) Reference Standard', '6-[4-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril', '6-[4-(l-cyclohexyl-1,2,3,4-tetrazol-5-yl)butoxyl]-3,4-dihydrocarbostyril', 'Cilostazol, Pharmaceutical Secondary Standard; Certified Reference Material', '6-(4-(1-CYCLOHEXYL-1H-TETRAZOL-5-YL)BUTOXY)QUINOLINE-2,3(1H,4H)-DIONE', '6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butyloxy)-3,4-dihydroquinolin-2(1H)-one', '6-[4-(1-Cyclohexyl-5-tetrazolyl)butoxy]-1,2,3,4- tetrahydro-2-oxoquinolinone', 'RRGUKTPIGVIEKM-UHFFFAOYSA-N', 'FT-0602474', 'FT-0645036', 'FT-0665038', '1073608-02-2', 'Cilostazol-[d11]', 'ACT02663', 'cilostazol', 'Cilostazol', '73963-72-1']	369.216475	2.5122600000000004	both	mcebio	pluskal_mce_1D1_L17_id
TYEFSRMOUXWTDN-DYQICHDWSA-N	TYEFSRMOUXWTDN	CCC(=O)NCC(Cc1ccc(OCCc2c(C)oc(-c3ccccc3)n2)cc1)NC(C)=CC(=O)c1ccc(C(F)(F)F)cc1	CCC(=O)NC[C@H](Cc1ccc(OCCc2c(C)oc(-c3ccccc3)n2)cc1)N/C(C)=C\C(=O)c1ccc(C(F)(F)F)cc1	GW6471	['GW6471', 'GW 6471', '880635-03-0', 'GW-6471', '(S,Z)-N-(3-(4-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)phenyl)-2-((4-oxo-4-(4-(trifluoromethyl)phenyl)but-2-en-2-yl)amino)propyl)propionamide', 'N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE', 'N-[(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide', '1kkq', 'DTXSID601014896', 'MLS006010816', 'GTPL3440', 'SCHEMBL15153020', 'TYEFSRMOUXWTDN-DYQICHDWSA-N', 'HMS3677A12', 'EX-A4011', 's2798', 'AKOS024458257', 'NCGC00165799-01', 'AC-31434', 'AS-78115', 'HY-15372', 'SMR004701748', 'GW6471, >=98% (HPLC)', 'CS-0006013', 'D95062', '880635-03-0 (436159-64-7 deprecated)', 'Q27077951', 'N-[(2S)-2-({(1Z)-1-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-1-yl}amino)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propyl]propanamide', 'Propanamide, N-((2S)-2-(((1Z)-1-methyl-3-oxo-3-(4-(trifluoromethyl)phenyl)-1-propenyl)amino)-3-(4-(2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy)phenyl)propyl)-', 'Propanamide, N-[(2S)-2-[[(1Z)-1-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]-1-propen-1-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]propyl]-', 'N-((2S)-2-(((1Z)-1-Methyl-3-oxo-3-(4-(trifluoromethyl)phenyl)prop-1-enyl)amino)-3-(4-(2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy)phenyl)propyl)propanamide', 'GW6471', 'GW 6471', '880635-03-0']	619.265791	5.987940000000006	both	mcebio	pluskal_mce_1D1_L17_id
KJFBVJALEQWJBS-XUXIUFHCSA-N	KJFBVJALEQWJBS	CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O	CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Maribavir	['Maribavir', '176161-24-3', 'Benzimidavir', 'livtencity', '1263W94', 'Camvia', '(2S,3S,4R,5S)-2-(5,6-dichloro-2-(isopropylamino)-1H-benzo[d]imidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'BW-1263W94', 'UNII-PTB4X93HE1', 'PTB4X93HE1', 'GW-257406X', 'GW-1263', 'BW 1263W94', '5,6-Dichloro-2-(isopropylamino)-1-beta-L-ribofuranosyl-1H-benzimidazole', '(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'DTXSID60170091', '1263-W-94', 'GW257406X', 'GW 1263', 'G1263', '5,6-Dichloro-N-(1-methylethyl)-1-beta-L-ribofuranosyl-1H-benzimidazol-2-amine', '5,6-Dichloro-2-(isopropylamino)-1-beta-L-ribofuranosylbenzimidazole', '1H-Benzimidazol-2-amine, 5,6-dichloro-N-(1-methylethyl)-1-beta-L-ribofuranosyl-', 'Maribavir [USAN]', 'maribavirum', 'Maribavir [USAN:INN:BAN]', 'Camvia(TM)', 'Camvia (TN)', 'MARIBAVIR [INN]', 'Maribavir (USAN/INN)', '1263W94;BW1263W94;GW257406X', 'MARIBAVIR [WHO-DD]', 'SCHEMBL791309', 'CHEMBL515408', 'DTXCID0092582', 'GTPL12049', 'J05AX10', 'KJFBVJALEQWJBS-XUXIUFHCSA-N', 'EX-A7816', 'BW1263W94', '5,6-Dichloro-2-(isopropylamino)-1-(beta-L-ribofuranosyl)-1H-benzimidazole', 'AKOS015962194', 'DB06234', 'GW 257406X', 'NCGC00378559-03', 'AC-22286', 'AS-49903', 'HY-16305', 'VP-41263', 'NS00069338', 'D04859', 'O10059', 'Q6762512', 'Maribavir (1263W94, benzimidazole D-ribose derivative)', '5,6-Dichloro-2-(isopropylamino)-1-(.beta.-L-ribofuranosyl)benzimidazole', '5,6-dichloro-2-isopropylamino-1-(beta-l-ribofuranosyl)-1h-benzimidazole', '1H-BENZIMIDAZOL-2-AMINE, 5,6-DICHLORO-N-(1-METHYLETHYL)-1-.BETA.-L-RIBOFURANOSYL-', '5,6-DICHLORO-2-(ISOPROPYLAMINO)-1-.BETA.-L-RIBOFURANOSYLBENZIMIDAZOLE', '5,6-DICHLORO-N-(1-METHYLETHYL)-1-.BETA.-L-RIBOFURANOSYL-1H-BENZIMIDAZOL-2-AMINE', '(2S,3S,4R,5S)-2-(5,6-Dichloro-2-(isopropylamino)-1H-benzo[d]-imidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2S,3S,4R,5S)-2-[5,6-dichloro-2-(isopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '1263W94; BW1263W94; GW257406X', 'Maribavir', 'Maribavir', '176161-24-3']	375.075261	0.9658699999999996	both	mcebio	pluskal_mce_1D1_L17_id
PFMPOBVAYMTUOX-GOSISDBHSA-N	PFMPOBVAYMTUOX	CCn1c(N)c(C(=O)NC)c(=O)c2c1nc(C#CC(C)(O)COC)cc2	CCn1c(N)c(C(=O)NC)c(=O)c2c1nc(C#C[C@@](C)(O)COC)cc2	SAR131675	['SAR131675', '1433953-83-3', '(R)-2-amino-1-ethyl-7-(3-hydroxy-4-methoxy-3-methylbut-1-yn-1-yl)-N-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide', 'SAR 131675', 'SAR-131675', 'CHEMBL4303275', '2-Amino-1-ethyl-7-[(3R)-3-hydroxy-4-methoxy-3-methylbut-1-ynyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide', '(3S,4AS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamidemethanesulf', 'SCHEMBL15668398', 'HMS3651B17', 'EX-A2154', 'BDBM50509146', 's2842', 'AKOS030231683', 'CCG-268137', 'CS-0970', 'SB19357', 'NCGC00386207-01', 'NCGC00386207-07', 'AC-32832', 'AS-16301', 'HY-15458', 'SW219944-1', 'C71326', 'A925906', '(R)-2-amino-1-ethyl-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide', '2-amino-1-ethyl-7-[(3R)-3-hydroxy-4-methoxy-3-methylbut-1-yn-1-yl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide', 'A13377', 'SAR131675', 'SAR131675', '1433953-83-3']	358.164105	0.0885400000000018	both	mcebio	pluskal_mce_1D1_L18_id
XMWUCMFVDXDRDE-NRFANRHFSA-N	XMWUCMFVDXDRDE	Cc1c(Oc2c(-c3nc(NC4CCCNC4)ncc3)cccn2)c2c(cc1)c(NS(=O)(=O)c1ccccc1Cl)ccc2	Cc1c(Oc2c(-c3nc(N[C@H]4CCCNC4)ncc3)cccn2)c2c(cc1)c(NS(=O)(=O)c1ccccc1Cl)ccc2	Kira8	['Kira8', '1630086-20-2', 'Ire-1 inhibitor', '(S)-2-Chloro-N-(6-methyl-5-((3-(2-(piperidin-3-ylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)naphthalen-1-yl)benzenesulfonamide', 'AMG-18', 'CHEMBL3356009', '2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide', 'MFCD28404657', 'QFV', 'AmgenIRE1alphaInhibitor', 'SCHEMBL24449081', 'DTXSID901019271', 'BDBM50043766', 'AKOS027328494', 'BS-50674', 'HY-114368', 'CS-0084229', '2-chloro-N-[6-methyl-5-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]benzenesulfonamide', '2-chloro-N-{6-methyl-5-[(3-{2-[(3S)-piperidin-3-ylamino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide', 'Amgen IRE1alpha Inhibitor', 'Kira8', 'Kira8', '1630086-20-2']	600.171037	3.753420000000002	both	mcebio	pluskal_mce_1D1_L18_id
NURCYJBMLKNYHB-UHFFFAOYSA-N	NURCYJBMLKNYHB	CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl	CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl	ALK inhibitor 2	['ALK inhibitor 2', '761438-38-4', '2-((5-chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzenesulfonamide', 'Alk inhibitor2', 'VC-8384', '2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide', '2-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide', 'SCHEMBL26451583', 'DTXSID10735356', 'EX-A497', 'BCP10286', 'MFCD23380589', 'AKOS026750636', 'CS-0796', 'NCGC00378875-01', 'BS-17522', 'HY-15358', 'J-690349', '2-({5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}amino)-N-methylbenzene-1-sulfonamide', 'FT-0700361', 'A14988', 'ALK inhibitor 2', 'ALK inhibitor 2', '761438-38-4']	517.166286	0.8122300000000013	both	mcebio	pluskal_mce_1D1_L18_id
UPZWINBEAHDTLA-UHFFFAOYSA-N	UPZWINBEAHDTLA	Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1	Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1	Basimglurant	['Basimglurant', '802906-73-6', 'CTEP Derivative', 'RG7090', '2-Chloro-4-((1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl)ethynyl)pyridine', 'RG-7090', 'Ro4917523', 'RO-4917523', 'RG7090Basimglurant', '2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl]pyridine', 'NOE-101', '3110E3AO8S', '1034442-21-1 (free base)', 'Pyridine, 2-chloro-4-(2-(1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl)ethynyl)-', '2-Chloro-4-(2-(1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl)ethynyl)pyridine', '2-chloro-4-{2-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethynyl}pyridine', 'Basimglurant [USAN:INN]', 'UNII-3110E3AO8S', '2-Chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethynyl]pyridine', 'Basimglurant [INN]', 'RG 7090', 'RO 4917523', 'Basimglurant (USAN/INN)', 'BASIMGLURANT [USAN]', 'C18H13ClFN3', 'BASIMGLURANT [WHO-DD]', 'SCHEMBL560590', 'GTPL9309', 'CHEMBL3301626', 'UPZWINBEAHDTLA-UHFFFAOYSA-N', 'DTXSID801025734', 'HMS3741C15', 'BCP15864', 'BDBM50071374', 'MFCD25976719', 'RG7090RG7090', 'AKOS025291123', 'compound 2 [PMID: 25565255]', 'CS-3388', 'DB11833', 'NCGC00390716-02', 'AC-35776', 'AS-51978', 'HY-15446', 'NS00070335', 'D10864', 'P14045', 'EN300-7405089', 'A916083', 'Q18209947', '2-Chloro-4-[1-(4-fluoro-phenyl)-2,5-dimethyl-1H-imidazol-4-ylethynyl]-pyridine', '1034442-21-1', 'DS-015787', '1-(4-Fluorophenyl)-4-[(2-chloro-4-pyridyl)ethynyl]-2,5-dimethyl-1H-imidazole', 'RG7090; CTEP Derivative', 'Basimglurant', 'Basimglurant', '802906-73-6']	325.078203	3.6675900000000015	positive	mcebio	pluskal_mce_1D1_L18_id
PXWLVJLKJGVOKE-UHFFFAOYSA-N	PXWLVJLKJGVOKE	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C	Isopropyl Phenazone	['Isopropyl Phenazone', 'Propyphenazone', '479-92-5', 'isopropylantipyrine', '4-Isopropylantipyrine', 'Isopropylphenazone', 'Isopropyrine', 'Isopropylantipyrin', 'Larodon', 'Propifenazona', 'Propyphenazonum', 'Budirol', 'Cibalgina', 'Yoshipyrin', '1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one', '1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one', '1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one', 'Propyphenazon', '4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one', 'ANTIPYRINE, 4-ISOPROPYL-', 'CHEBI:135538', '3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-', 'OED8FV75PY', '4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one', '2,3-Dimethyl-4-isopropyl-1-phenyl-3H-pyrazolin-5-one', '3-Pyrazolin-5-one, 2,3-dimethyl-4-isopropyl-1-phenyl-', '3-Pyrazolin-5-one, 4-isopropyl-2,3-dimethyl-1-phenyl-', 'Isopropylantipyrinum', 'DTXSID6023529', '4-Isopropyl-2,3-dimethyl-1-phenyl-5-pyrazolone', 'Propyphenazone (4-Isopropylantipyrine)', '4-Isopropylantipyrine;Isopropylphenazone', 'Propyphenazone (INN)', 'NCGC00164612-01', 'Isopropchin', 'Propifenazone', '1,5-dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one', 'PROPYPHENAZONE [INN]', 'DTXCID503529', '4-Isopropyl-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one', 'Propifenazone [DCIT]', 'Causyth', '4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one', 'Propifenazona [INN-Spanish]', 'Propyphenazonum [INN-Latin]', 'CAS-479-92-5', '4-Isopropylphenazone', 'CCRIS 6716', 'Propyphenazone [INN:BAN:DCF]', 'EINECS 207-539-2', 'UNII-OED8FV75PY', 'BRN 0204533', 'Yoshipyrin (TN)', '5-Pyrazolone, 1-phenyl-2,3-dimethyl-4-isopropyl-', 'Propyphenazone,(S)', 'ChemDiv2_002457', 'Epitope ID:124928', 'PROPYPHENAZONE [MI]', 'Isopropylantipyrine (JP17)', 'SCHEMBL23393', '5-24-01-00408 (Beilstein Handbook Reference)', 'MLS004773970', 'CHEMBL28318', 'PROPYPHENAZONE [MART.]', 'PROPYPHENAZONE [WHO-DD]', 'ISOPROPYLANTIPYRINE [JAN]', 'PXWLVJLKJGVOKE-UHFFFAOYSA-', 'HMS1375P15', 'HY-A0273', 'Tox21_112233', 'MFCD00053368', 'PROPYPHENAZONE [EP MONOGRAPH]', 's5309', '1,5-dimethyl-4-(1-methylethyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one', 'AKOS001725335', 'Tox21_112233_1', 'CCG-266797', 'CS-5533', 'DB13524', 'NCGC00164612-02', 'AC-12099', 'BS-16890', 'Propyphenazone 1.0 mg/ml in Acetonitrile', 'SMR001495368', 'FT-0654525', 'I0656', 'NS00010501', 'D01380', 'D91192', 'Q425111', 'SR-01000536454', '4-Isopropylantipyrine, analytical reference material', 'SR-01000536454-1', 'W-106059', '4-ISOPROPYL-1,5-DIMETHYL-2-PHENYL-3-PYRAZOLONE', 'Propyphenazone, European Pharmacopoeia (EP) Reference Standard', '4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one #', 'Propyphenazone, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3', 'STK766727', '4-Isopropylantipyrine; Isopropylphenazone', 'Isopropyl Phenazone', 'Propyphenazone', '479-92-5']	230.141913	3.208280000000001	positive	mcebio	pluskal_mce_1D1_L18_id
UQLLWWBDSUHNEB-CZUORRHYSA-N	UQLLWWBDSUHNEB	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1	cephapirin	['cephapirin', 'Cefapirin', 'Cephapirine', 'Cefaprin', '21593-23-7', 'Cefadyl', 'Cefapirina', 'Cefapirine', 'Cefapirinum', 'CEPR', 'Cefapirine [INN-French]', 'Cefapirinum [INN-Latin]', 'Cefapirina [INN-Spanish]', 'CHEBI:554446', 'Cefatrexyl', 'Ambrocef', 'Cefatrex', '7-(2-(4-Pyridylthio)acetamido)cephalosporanic acid', 'HSDB 3215', '89B59H32VN', 'EINECS 244-466-5', 'BRN 1095157', 'UNII-89B59H32VN', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-(((4-pyridinylthio)acetyl)amino)-, (6R-trans)-', 'DTXSID9022784', 'Cefa', 'Cefaprin sodium', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(pyridin-4-ylthio)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-(Hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamidol-5-thia-1-azabicyclo(4.2.0)oct-2-en-2carbonsaeure acetat', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-, acetate (ester)', 'Cephalosporanic acid, 7-(2-(4-pyridylthio)acetamido)-', 'Cefapirine (INN-French)', 'Cefapirinum (INN-Latin)', 'Cefapirina (INN-Spanish)', 'Cefapirin [INN:BAN]', 'ANTIBIOTIC BL-P1322', 'Cefapirin (BAN)', 'Metricure (TN)', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(HYDROXYMETHYL)-8-OXO-7-(2-(4-PYRIDYLTHIO)ACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE ACETATE (ESTER)', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-acetoxymethyl-7-[(pyridin-4-ylsulfanyl)acetamido]-3,4-didehydrocepham-4-carboxylic acid', 'NSC179171', '24356-60-3', 'Cefa-Lak', 'Cefa -ak', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(((pyridin-4-ylsulfanyl)acetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-3-acetoxymethyl-7-((pyridin-4-ylsulfanyl)acetamido)-3,4-didehydrocepham-4-carboxylic acid', 'Spectrum_000112', 'CEFAPIRIN [INN]', 'CEPHAPIRIN [MI]', 'CEFAPIRIN [HSDB]', 'Prestwick0_000851', 'Prestwick1_000851', 'Prestwick2_000851', 'Spectrum2_000103', 'Spectrum3_000333', 'Spectrum4_000270', 'Spectrum5_000671', 'CEPHAPIRIN [VANDF]', 'Epitope ID:116226', 'CEFAPIRIN [WHO-DD]', 'SCHEMBL3205', 'CHEMBL1599', 'Lopac0_000279', 'BSPBio_001965', 'KBioGR_000740', 'KBioSS_000552', 'DivK1c_000042', 'SPBio_000086', 'SPBio_002782', 'DTXCID602784', 'GTPL12191', 'KBio1_000042', 'KBio2_000552', 'KBio2_003120', 'KBio2_005688', 'KBio3_001185', 'NINDS_000042', 'UQLLWWBDSUHNEB-CZUORRHYSA-N', 'HY-A0153', 'BDBM50370592', 'AKOS015896499', 'DB01139', 'IDI1_000042', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylthio)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SBI-0050267.P004', 'CS-0017478', 'NS00084098', 'C06896', 'D07636', 'EN300-25916814', 'Q549803', 'J-014163', '7-(alpha-(4-PYRIDYLTHIO)ACETAMIDO)CEPHALOSPORANIC ACID', '7-(.ALPHA.-(4-PYRIDYLTHIO)ACETAMIDO)CEPHALOSPORANIC ACID', '(6R, 7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(pyridin-4-ylthio)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(4-pyridylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-, (6R,7R)-', 'Cephapirin Monosodium Salt', 'cephaprin', 'Cefadyl (TN)', 'BL-P 1322', 'Cefaprinsodium', 'Cefapilin', 'Cefa-ak', 'D01DSP', 'C17H17N3O6S2', 'LS-150067', 'Cephapirin (sodium)', 'Cefapirin (sodium)', 'cephapirin', 'Cephapirin (sodium)', '24356-60-3']	423.055877	0.367390000000001	positive	mcebio	pluskal_mce_1D1_L18_id
WQCMDUBFZYCGMI-WOJGMQOQSA-N	WQCMDUBFZYCGMI	Cc1cc(C=C(C#N)C(=O)Nc2cc(Br)ccc2)c(C)n1-c1ccc(C(=O)O)cc1	Cc1cc(/C=C(\C#N)C(=O)Nc2cc(Br)ccc2)c(C)n1-c1ccc(C(=O)O)cc1	RNPA1000	['RNPA1000', '359600-10-5', '4-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid', '4-[3-[3-[(3-Bromophenyl)amino]-2-cyano-3-oxo-1-propen-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl]-benzoic acid', '4-(3-{(1Z)-3-[(3-bromophenyl)amino]-2-cyano-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid', 'AKOS000326981', 'AKOS040742559', 'HY-12824', 'MS-28543', 'A918545', '4-{3-[(E)-3-(3-BROMOANILINO)-2-CYANO-3-OXO-1-PROPENYL]-2,5-DIMETHYL-1H-PYRROL-1-YL}BENZOIC ACID', 'RNPA1000', 'RNPA1000', '359600-10-5']	463.053154	4.311060000000002	both	mcebio	pluskal_mce_1D1_L18_id
VBUNOIXRZNJNAD-UHFFFAOYSA-N	VBUNOIXRZNJNAD	Cc1c(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)ccc(-n2c(=O)[nH]c(=O)n(C)c2=O)c1	Cc1c(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)ccc(-n2c(=O)[nH]c(=O)n(C)c2=O)c1	Ponazuril	['Ponazuril', 'Toltrazuril sulfone', '69004-04-2', 'Toltrazuril (sulfone)', '1-Methyl-3-{3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1H,3H,5H)-trione', 'Marquis', 'Ponazuril [INN]', 'BAY-Vi 9143', 'UNII-JPW84AS66U', 'JPW84AS66U', '1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione', 'DTXSID7048958', 'NCGC00182044-01', '1-Methyl-3-(4-(p-((trifluoromethyl)sulfonyl)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione', '1-Methyl-3-(4-(p-((trifluoromethyl)sulfonyl)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione.', 'ponazurilo', 'ponazurilum', 'Marquis (vet use only)', 'PONAZURIL [MI]', 'SCHEMBL203030', 'PONAZURIL [GREEN BOOK]', 'ACD855', 'CHEMBL2104856', 'DTXCID4028884', 'Marquis Antiprotozoal Oral Paste', 'GTPL12223', 'ACD-855', 'BCP14930', 'Tox21_113390', 'AKOS025312522', 'CS-0615', 'DB11452', 'NCGC00182044-02', 'AC-28364', 'AS-74844', 'HY-17008', 'CAS-69004-04-2', 'NS00006108', 'D95987', 'A836307', 'Q7227567', 'Toltrazuril sulfone, VETRANAL(TM), analytical standard', '1-Methyl-3-(3-methyl-4-(4-((trifluoromethyl)sulfonyl)phenoxy)phenyl)-1,3,5-triazinane-2,4,6-trione', '1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione', '1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione;Toltrazuril sulfone', 'Methyl-3-{3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1H,3H,5H)-trione', 'VBUNOIXRZNJNAD-UHFFFAOYSA-N', 'FT-0673975', 'Ponazuril', 'Toltrazuril (sulfone)', '69004-04-2']	457.055541	3.040840000000001	negative	mcebio	pluskal_mce_1D1_L18_id
PFSWASUQURIOOR-UHFFFAOYSA-N	PFSWASUQURIOOR	CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1	CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1	83797-69-7	['83797-69-7', '6-n-octylaminouracil', '6-OAU', 'GTPL5846', '6-(Octylamino)pyrimidine-2,4(1H,3H)-dione', '2,4(1H,3H)-Pyrimidinedione, 6-(octylamino)-', '6-(octylamino)-1H-pyrimidine-2,4-dione', 'CHEMBL3827832', '6-(Octylamino)-2,4(1H,3H)-pyrimidinedione', '6-(octylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione', '6-n-octyl aminouracil', 'SCHEMBL17375502', 'GTPL-5846', 'BCP14892', 'EX-A1831', 'BDBM50189502', 'MFCD28900678', 'GTPL-5846 (6-OAU)?', 'AKOS026750321', 'CS-3962', 'AC-35887', 'AS-47018', 'HY-12764', 'S0208', 'F11459', 'A923262', 'Q27074016', 'YI9', 'GTPL-5846 (6-OAU)', '83797-69-7', '6-OAU', '83797-69-7']	239.163377	3.2547700000000006	both	mcebio	pluskal_mce_1D1_L18_id
JMNXWOFCUJJYEO-HYBUGGRVSA-N	JMNXWOFCUJJYEO	CCCCCCCCC(=O)NC(CN1CCCC1)C(O)c1cc2c(cc1)OCCO2	CCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2	Genz-123346	['Genz-123346', '491833-30-8', 'Genz-123346 free base', 'Genz-123346 (free base)', '8JW4ZYR2CT', 'N-((1R,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)nonanamide', 'Genz123346', 'N-[(1R,2R)-1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]nonanamide', 'N-((1R,2R)-1-(2,3-Dihydrobenzo(b)(1,4)dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)nonanamide', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]nonanamide', 'Nonanamide, N-((1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl)-', 'Genz 123346', 'UNII-8JW4ZYR2CT', 'SCHEMBL419334', 'GENZ-123346FREEBASE', 'CHEMBL1087641', 'AMY19512', 'EX-A2061', 's6496', 'AKOS025404944', 'CS-3937', 'NCGC00485925-01', 'AC-35334', 'HY-12744', 'MS-27327', 'FT-0772877', 'EN300-306703', 'A901192', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide', 'Genz-123346', 'Genz-123346 (free base)', '491833-30-8']	418.283158	2.8428700000000013	positive	mcebio	pluskal_mce_1D1_L19_id
PYVFWTPEBMRKSR-UHFFFAOYSA-N	PYVFWTPEBMRKSR	Cn1c(C#N)ccc1-c1cc2c(cc1)NC(=S)OC2(C)C	Cn1c(C#N)ccc1-c1cc2c(cc1)NC(=S)OC2(C)C	Tanaproget	['Tanaproget', '304853-42-7', 'NSP-989', '5-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile', 'W9F9H8GXWR', '5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile', '1H-Pyrrole-2-carbonitrile, 5-(1,4-dihydro-4,4-dimethyl-2-thioxo-2H-3,1-benzoxazin-6-yl)-1-methyl-', '5-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile', '5-(4,4-dimethyl-2-sulfanylidene-2,4-dihydro-1H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile', 'Tanaproget [USAN]', 'Tanaproget [USAN:INN]', 'UNII-W9F9H8GXWR', '1zuc', 'NSP 989', 'TANAPROGET [INN]', 'Tanaproget (USAN/INN)', 'SCHEMBL62188', 'CHEMBL539163', 'GTPL7416', 'DTXSID00184556', 'PYVFWTPEBMRKSR-UHFFFAOYSA-N', 'BDBM50375821', 'AKOS030526776', 'CS-1550', 'DB04787', 'SB17247', 'HY-15606', 'MS-24272', 'T98', 'FT-0735521', 'NS00070190', 'D06003', 'F84964', 'A919251', 'Q18211583', 'NSP-989;NSP 989;NSP989', 'DA-38867', 'Tanaproget', 'Tanaproget', '304853-42-7']	297.093583	2.655830000000001	negative	mcebio	pluskal_mce_1D1_L19_id
ADZBMFGQQWPHMJ-RHSMWYFYSA-N	ADZBMFGQQWPHMJ	CNC(=O)c1nccc(Oc2cc3c(cc2)nc(NC2CCCCC2O)s3)c1	CNC(=O)c1nccc(Oc2cc3c(cc2)nc(N[C@@H]2CCCC[C@H]2O)s3)c1	BLZ945	['BLZ945', '953769-46-5', 'BLZ-945', 'sotuletinib', '4-((2-(((1R,2R)-2-hydroxycyclohexyl)amino)benzo[d]thiazol-6-yl)oxy)-N-methylpicolinamide', 'BLZ 945', 'UNII-7W3V82OQ0P', '7W3V82OQ0P', 'CHEMBL4227505', '4-[[2-[[(1R,2R)-2-Hydroxycyclohexyl]amino]-6-benzothiazolyl]oxy]-N-methyl-2-pyridinecarboxamide', '2-Pyridinecarboxamide, 4-((2-(((1R,2R)-2-hydroxycyclohexyl)amino)-6-benzothiazolyl)oxy)-N-methyl-', '4-((2-(((1R,2R)-2-Hydroxycyclohexyl)amino)benzo-[d]thiazol-6-yl)oxy)-N-methylpicolinamide', '4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide', 'MFCD28142668', 'C20H22N4O3S', 'SOTULETINIB [INN]', 'GTPL8250', 'SCHEMBL2676695', 'BLZ 945 [WHO-DD]', 'EX-A817', 'ADZBMFGQQWPHMJ-RHSMWYFYSA-N', 'CSF-1R INHIBITOR BLZ945', 'BDBM50460035', 'HB4634', 'NSC758006', 's7725', 'AKOS025396391', 'CCG-268639', 'CS-3971', 'NSC-758006', 'NCGC00386432-02', 'NCGC00386432-03', 'NCGC00386432-07', 'AC-32994', 'AS-16330', 'BB178452', 'HY-12768', 'I10001', 'A900149', 'Q27075332', '4-(2-((1R,2R)-2-hydroxycyclohexylamino)benzo[d]thiazol-6-yloxy)-N-methylpicolinamide', 'J3.661.938D', 'N-Methyl-4-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]benzothiazole-6-yloxy]pyridine-2-carboxamide', 'BLZ945', 'BLZ945', '953769-46-5']	398.141262	1.7700399999999994	both	mcebio	pluskal_mce_1D1_L19_id
NOGGBVNCVONHHC-RVDMUPIBSA-N	NOGGBVNCVONHHC	COc1c(OC)cc(C(C#N)=Cc2ccc(N3CCC(O)CC3)s2)cc1	COc1c(OC)cc(/C(C#N)=C/c2ccc(N3CCC(O)CC3)s2)cc1	YHO-13177	['YHO-13177', '912287-56-0', '(Z)-2-(3,4-dimethoxyphenyl)-3-(5-(4-hydroxypiperidin-1-yl)thiophen-2-yl)acrylonitrile', 'CHEMBL4786467', 'C20H22N2O3S', 'SCHEMBL1960865', 'SCHEMBL1960866', 'NOGGBVNCVONHHC-RVDMUPIBSA-N', 'EX-A2740', 'BDBM50551358', 's6715', 'AKOS030260393', 'CS-3968', '(Z)-2-(3,4-dimethoxy-phenyl)-3-[5-(4-hydroxy-piperidin-1-yl)-thiophen-2-yl]-acrylonitrile', '(Z)-2-(3,4-dimethoxyphenyl)-3-[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]prop-2-enenitrile', 'AC-35579', 'BS-17976', 'CID 16757522', 'HY-12757', 'C77113', 'YHO13177', 'YHO 13177', 'YHO-13177', 'YHO-13177', '912287-56-0']	370.135114	2.375730000000001	positive	mcebio	pluskal_mce_1D1_L19_id
JWCUSQCZMQIBMR-UHFFFAOYSA-N	JWCUSQCZMQIBMR	Cc1nc(NC(=O)c2c(C(=O)O)cc(C(F)(F)F)cc2)ccc1	Cc1nc(NC(=O)c2c(C(=O)O)cc(C(F)(F)F)cc2)ccc1	AF38469	['AF38469', '1531634-31-7', '2-[(6-Methylpyridin-2-Yl)carbamoyl]-5-(Trifluoromethyl)benzoic Acid', '2-((6-methylpyridin-2-yl)carbamoyl)-5-(trifluoromethyl)benzoic acid', 'CHEMBL3098745', '4n7e', 'SCHEMBL15903106', 'n-(6-methylpyridin-2-yl)-5-trifluoromethyl-phthalamic acid', 'JWCUSQCZMQIBMR-UHFFFAOYSA-N', 'BCP24179', 'EX-A2510', 'BDBM50445054', 'MFCD28160694', 'AKOS030526576', 'NCGC00485887-01', 'AC-36108', 'BS-15551', 'HY-12802', 'SY342709', 'AF 38469; AF-38469', 'F85161', 'A883844', 'Q27453051', '2-[(6-Methyl-2-pyridyl)carbamoyl]-5-(trifluoromethyl)benzoic Acid', '2JQ', 'AF-38469', 'AF-38469AF-38469', 'AF38469', 'AF38469', '1531634-31-7']	324.072177	2.759870000000001	both	mcebio	pluskal_mce_1D1_L19_id
JKGIMVBQKSRTGX-UHFFFAOYSA-N	JKGIMVBQKSRTGX	COCCn1c(C)c(C)sc1=NC(=O)C1C(C)(C)C1(C)C	COCCn1c(C)c(C)sc1=NC(=O)C1C(C)(C)C1(C)C	A-836339	['A-836339', '959746-77-1', '1273182-71-0', 'N-(3-(2-Methoxyethyl)-4,5-dimethylthiazol-2(3H)-ylidene)-2,2,3,3-tetramethylcyclopropanecarboxamide', 'N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide', 'Z6Y1J258EG', 'CHEMBL1668519', 'A-836,339', 'Cyclopropanecarboxamide, N-(3-(2-methoxyethyl)-4,5-dimethyl-2(3H)-thiazolylidene)-2,2,3,3-tetramethyl-, (N(Z))-', 'CyclopropanecarboxaMide, N-[3-(2-Methoxyethyl)-4,5-diMethyl-2(3H)-thiazolylidene]-2,2,3,3-tetraMethy', 'CHEMBL1254015', '(Z)-N-(3-(2-methoxyethyl)-4,5-dimethylthiazol-2(3H)-ylidene)-2,2,3,3-tetramethylcyclopropane-1-carboxamide', 'N-[(2E)-3-(2-methoxyethyl)-4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide', 'UNII-Z6Y1J258EG', 'CyclopropanecarboxaMide, N-[3-(2-Methoxyethyl)-4,5-diMethyl-2(3H)-thiazolylidene]-2,2,3,3-tetraMethyl-, [N(Z)]-', 'N-(3-(2-METHOXYETHYL)-4,5-DIMETHYL-1,3-THIAZOL-2-YLIDENE)-2,2,3,3-TETRAMETHYLCYCLOPROPANE-1-CARBOXAMIDE', 'SCHEMBL945043', 'C16H26N2O2S', 'DTXSID601010006', 'YAC18271', 'BDBM50006253', 'BDBM50326618', 'AKOS026674072', 'AKOS030228696', 'CS-3960', 'DS-9958', 'HY-12761', 'MS-24523', 'NS00017350', 'F52532', 'G13916', 'A836,339', 'Q4646880', '[11C]-3-(2-methoxyethyl)-4,5-dimethyl-3H-thiazol-(2Z)-ylidene]amide]', '[N(Z)]-N-[3-(2-Methoxyethyl)-4,5-dimethyl-2(3H)-thiazolylidene]-2,2,3,3-tetramethylcyclopropanecarboxamide', 'CyclopropanecarboxaMide, N-[3-(2-Methoxyethyl)-4,5-diMethyl-2(3H)-thiazolylidene]-2,2,3,3-tetraMethyl-', 'N-[(2Z)-3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide', 'MFCD17167006', 'N-[(2Z)-3-(2-Methoxyethyl)-4,5-dimethyl-1,3-thiazol-2(3H)-ylidene]-2,2,3,3-tetramethylcyclopropanecarboxamide', 'N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2(3H)-ylidene]-2,2,3,3-tetramethylcyclopropanecarboxamide', 'A-836339', 'A-836339', '959746-77-1']	310.171499	3.712810000000003	positive	mcebio	pluskal_mce_1D1_L19_id
STLNUMIUXISGQQ-HMMYKYKNSA-N	STLNUMIUXISGQQ	CCN(CC)CC(=O)OC1CCN(c2ccc(C=C(C#N)c3cc(OC)c(OC)cc3)s2)CC1	CCN(CC)CC(=O)OC1CCN(c2ccc(/C=C(\C#N)c3cc(OC)c(OC)cc3)s2)CC1	YHO-13351 free base	['YHO-13351 free base', 'YHO-13351 (free base)', '912288-64-3', '[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate', 'SCHEMBL1956827', 'STLNUMIUXISGQQ-HMMYKYKNSA-N', 'HY-12758A', 'AKOS030260394', 'CS-5438', 'MS-29000', 'F85356', 'A916352', '1-[5-[(Z)-2-cyano-2-(3,4-dimethoxy-phenyl)-vinyl]-thiophen-2-yl]-piperidin-4-yl diethylamino-acetate', 'YHO-13351', 'YHO-13351 free base', 'YHO-13351 (free base)', '912288-64-3']	483.219178	3.268430000000002	positive	mcebio	pluskal_mce_1D1_L19_id
HRKNNHYKWGYTEN-HOQMJRDDSA-N	HRKNNHYKWGYTEN	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CNC(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O	Azathramycin	['Azathramycin', 'Azaerythromycin A', '76801-85-9', '9-Deoxo-9a-aza-9a-homoerythromycin A', '4LSP9FJT5B', 'DESMETHYL AZITHROMYCIN', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(((2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-ethyl-3,4,10-trihydroxy-13-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one', 'DD-Azaerythromycin A', 'UNII-4LSP9FJT5B', '9-Deoxo-9a-aza-9a-homo Erythromycin A', 'DESMETHYL', 'desmethyl-azithromycin', '6-Demethylazithromycin', '(Desmethyl Azithromycin)', '6-Demethylazithromycin (Azaerythromycin A)', '10-Dihydro-10-deoxo-11-azaerythromycin A', 'EC 616-385-9', 'SCHEMBL6920246', 'CHEMBL1222181', 'DTXSID30998123', 'HRKNNHYKWGYTEN-HOQMJRDDSA-N', 'AZAERYTHROMYCIN A [USP-RS]', '2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methylhexopyranoside', '9-Deoxo-9a-aza-9a-homo Erythromycin A(Desmethyl Azithromycin)', 'MFCD09038719', 's4978', 'AKOS025401474', 'CCG-270420', 'CS-1474', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one', 'AC-18936', 'HY-17442', 'AZITHROMYCIN IMPURITY A [EP IMPURITY]', 'Q27260028', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one', '1-Oxa-6-azacyclopentadecan-15-one, 13-((2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-, (2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*))-', 'Azaerythromycin', '9-Deoxo-9a-aza-9a-homo Erythromycin A Desmethyl Azithromycin', 'Azithromycin Impurity A', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8', 'Azaerythromycin A; Desmethyl Azithromycin', 'Azathramycin', 'Azathramycin', '76801-85-9']	734.492876	1.558500000000006	both	mcebio	pluskal_mce_1D1_L19_id
ZULJGOSFKWFVRX-UHFFFAOYSA-N	ZULJGOSFKWFVRX	CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C	CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C	pramiracetam	['pramiracetam', '68497-62-1', 'Pramiracetam [INN]', 'N-(2-(diisopropylamino)ethyl)-2-(2-oxopyrrolidin-1-yl)acetamide', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide', '1-Pyrrolidineacetamide, N-(2-(bis(1-methylethyl)amino)ethyl)-2-oxo-', '4449F8I3LE', 'Pramiracetam (INN)', 'N-[2-[bis(1-methylethyl)amino]ethyl]-2-oxo-1-pyrrolidineacetamide', '1-Pyrrolidineacetamide, N-[2-[bis(1-methylethyl)amino]ethyl]-2-oxo-', 'Pramiracetamum', 'Pramiracetamum [INN-Latin]', 'UNII-4449F8I3LE', 'N-(2-(bis(1-methylethyl)amino)ethyl)-2-oxo-1-pyrrolidineacetamide', 'Pramiracetam/CI-879', 'PRAMIRACETAM [MI]', 'CI-879 FREE BASE', 'MLS006010035', 'PRAMIRACETAM [WHO-DD]', 'SCHEMBL195465', 'Benzoic acid, o-(p-toluyl)-', 'CHEMBL159776', 'DTXSID60218604', 'CHEBI:135110', 'ZULJGOSFKWFVRX-UHFFFAOYSA-N', 'HMS3656M20', 'HMS3884N10', 'BCP27900', 's2594', 'AKOS005066359', 'AC-8798', 'CCG-267142', 'CS-1573', 'DB13247', 'HS-0092', 'NCGC00346668-01', 'NCGC00346668-04', 'HY-17455', 'SMR004701212', 'FT-0630777', 'NS00010537', 'P2061', 'SW219170-1', 'C76170', 'D08405', 'AB01566859_01', 'EN300-6492985', 'A836161', 'Q415746', 'Q-201610', 'Z221101674', 'N-(2-(DIISOPROPYLAMINO)ETHYL)-2-OXO-1-PYRROLIDINEACETAMIDE', 'Amacetam, N-[2-(Diisopropylamino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxo-1-pyrrolidinyl)acetamide', 'N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide', 'N-[2-[Bis(1-methylethyl)amino]ethyl]-2-oxo-1-pyrrolidineacetamide, Vinpotropil', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxidanylidenepyrrolidin-1-yl)ethanamide', 'DB-055157', 'pramiracetam', 'Pramiracetam', '68497-62-1']	269.210327	0.8438000000000003	positive	mcebio	pluskal_mce_1D1_L19_id
SBSYTSUJNSFXCL-UHFFFAOYSA-N	SBSYTSUJNSFXCL	CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1	CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1	1-[[4-[2-[4-[[4-(Dimethylamino)pyridin-1-Yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-Dimethyl-Pyridin-4-Amine	"['1-[[4-[2-[4-[[4-(Dimethylamino)pyridin-1-Yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-Dimethyl-Pyridin-4-Amine', 'CHEMBL4302556', 'NBR', '1839150-63-8', 'EB-3D', 'CHEMBL4128899', ""1,1'-(((Ethane-1,2-diylbis(oxy))bis(4,1-phenylene))bis(methylene))bis(4-(dimethylamino)pyridin-1-ium) bromide"", 'BDBM50275707', 'MFCD32689452', 'AKOS037648802', 'BS-15665', 'HY-115463', 'CS-0087006', 'D81507', ""1,1'-(((ethane-1,2-diylbis(oxy))bis(4,1-phenylene))bis(methylene))bis(4-(dimethylamino)pyridinium) bromide"", '1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine;dibromide', '1-[[4-[2-[4-[[4-(Dimethylamino)pyridin-1-Yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-Dimethyl-Pyridin-4-Amine', 'EB-3D', '1839150-63-8']"	484.282729	2.152540000000002	missing	mcebio	pluskal_mce_1D1_L19_id
YXRDKMPIGHSVRX-OOJCLDBCSA-N	YXRDKMPIGHSVRX	C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1	C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	Rocuronium	['Rocuronium', '143558-00-3', 'Zemuron', 'Rocuronium ion', 'Rocuronium cation', 'UNII-WRE554RFEZ', 'WRE554RFEZ', 'CHEBI:8884', 'Org-9426', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate', 'DTXSID6048339', '(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane', '1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium', 'NCGC00167433-01', 'Rocuronio', 'RBr', 'ROCURONIUM [MI]', 'Epitope ID:174837', 'C07556', 'ROCURONIUM [WHO-DD]', 'SCHEMBL29958', 'BIDD:GT0360', 'GTPL4003', 'CHEMBL1201244', 'DTXCID1028314', 'TQP0579', 'YXRDKMPIGHSVRX-OOJCLDBCSA-N', 'HMS2090E03', 'AKOS040736692', 'CS-0733', 'DB00728', 'NCGC00167433-05', 'HY-17033', 'NS00002832', 'AB01274786-01', 'AB01274786-02', 'AB01274786_03', 'Q185331', 'SR-05000001500', 'SR-05000001500-1', 'BRD-K43305603-004-02-8', '1-(17-(acetoyl)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)pyrrolidinium', '1-[(2|A,3|A,5|A,16|A,17|A)-17-(Acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)pyrrolidinium', '17alpha-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16alpha-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5beta,8alpha,14beta-androstane', 'Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-(2-propen-1-yl)-1-pyrrolidiniumyl)-, 17-acetate, (2beta,3alpha,5alpha,16beta,17beta)-', 'PYRROLIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-17-(ACETYLOXY)-3-HYDROXY-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPENYL)-', 'PYRROLIDINIUM, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(ACETYLOXY)-3-HYDROXY-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPENYL)-', '119302-91-9', 'Rocuronium (Bromide)', 'ROCURONIUM BROMIDE', 'Esmeron', 'ORG 9426', 'CHEBI:8885', 'I65MW4OFHZ', '1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate', 'DTXSID7023566', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromide', 'Pyrrolidinium, 1-[(2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)-, bromide', 'Rocuronium hydrobromide', '1-[17B-(ACETYLOXY)-3A-HYDROXY-2B-(4-MORPHOLINYL)-5A-ANDROSTAN-16B-YL]-1-(2-PROPENYL)PYRROLIDINIUM BROMIDE', 'Pyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromide', 'UNII-I65MW4OFHZ', 'org9426', 'Eslax', 'RocuroniumBromide', 'Zemuron (TN)', 'MFCD00867768', 'Rocuronium bromide [USAN:USP:INN:BAN]', 'Rocuronium bromide - EP', 'ORG 9426 (Bromide)', 'SCHEMBL41320', 'DTXCID503566', '(+)-ROCURONIUM BROMIDE', 'ROCURONIUM BROMIDE [MI]', 'CHEMBL1200648', 'ROCURONIUM BROMIDE [INN]', 'ROCURONIUM BROMIDE [JAN]', 'ROCURONIUM BROMIDE [USAN]', 'HMS3884O13', 'ROCURONIUM BROMIDE [VANDF]', 'ROCURONIUM BROMIDE [MART.]', 'Rocuronium bromide (JAN/USP/INN)', 'ROCURONIUM BROMIDE [USP-RS]', 'ROCURONIUM BROMIDE [WHO-DD]', 'Tox21_112437', 'BDBM50248153', 's1397', 'AKOS025149635', 'AC-2004', 'CCG-270222', 'CS-1467', 'ROCURONIUM BROMIDE [ORANGE BOOK]', 'ROCURONIUM BROMIDE [EP MONOGRAPH]', '1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-hydroxy-10,13-dimethyl-2-morpholinohexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpyrrolidin-1-ium bromide', '111GE014', 'AS-13323', 'BR177300', 'HY-17440', 'ROCURONIUM BROMIDE [USP MONOGRAPH]', 'BCP0726000028', 'CAS-119302-91-9', 'R0099', 'D00765', 'Q-101010', 'Q27108171', 'Rocuronium bromide, >=98% (perchloric acid titration)', 'Rocuronium bromide, European Pharmacopoeia (EP) Reference Standard', 'Rocuronium bromide, United States Pharmacopeia (USP) Reference Standard', 'Rocuronium for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-morpholin-4-yl-16-(1-prop-2-en-1-ylpyrrolidinium-1-yl)androstane bromide', '1-((2S,3S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-hydroxy-10,13-dimethyl-2-morpholinohexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpyrrolidinium bromide', '1-[(2beta,3alpha,5alpha,16beta,17beta)-17-acetyloxy-3-hydroxy-2-(4-morpholinyl)-androstan-16-yl]-1(2-propenyl)pyrrolidinium bromide', '1-[17beta-acetyloxy-3alpha-hydroxy-2beta-(4-morpholinyl)-5alpha-androstan-16beta-yl]-1-(2-propenyl)pyrrolidinium bromide', '17beta-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-[1-(prop-2-en-1-yl)pyrrolidinium-1-yl]-5alpha-androstane', '17beta-acetoxy-16beta-(1-allylpyrrolidinium-1-yl)-3alpha-hydroxy-2beta-(morpholin-4-yl)-5alphaandrostane', 'PYRROLIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-17-(ACETYLOXY)-3-HYDROXY-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPENYL)-, BROMIDE', 'Rocuronium', 'Rocuronium (Bromide)', '119302-91-9']	529.399985	4.407500000000003	positive	mcebio	pluskal_mce_1D1_L20_id
VVLHQJDAUIPZFH-UHFFFAOYSA-N	VVLHQJDAUIPZFH	C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4cc(C(=O)NC)ncc4)cc3)ncc2F)c1	C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4cc(C(=O)NC)ncc4)cc3)ncc2F)c1	CNX-774	['CNX-774', '1202759-32-7', '4-(4-((4-((3-acrylamidophenyl)amino)-5-fluoropyrimidin-2-yl)amino)phenoxy)-N-methylpicolinamide', 'CNX774', 'CHEMBL2216827', '4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide', 'GTPL9266', 'SCHEMBL12519438', 'AMY9042', 'CNX 774', 'HMS3653K04', 'BCP09105', 'EX-A1309', 'BDBM50403056', 's7257', 'AKOS025148612', 'CCG-269681', 'CS-1806', 'SB17240', 'NCGC00386312-05', '4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-car', 'AC-35290', 'BS-14477', 'HY-13943', 'FT-0709043', 'SW219630-1', 'D83427', 'Q27076135', 'DA-34964', 'A13233', 'CNX-774', 'CNX-774', '1202759-32-7']	499.176816	1.89172	both	mcebio	pluskal_mce_1D1_L20_id
FSPQCTGGIANIJZ-UHFFFAOYSA-N	FSPQCTGGIANIJZ	COc1c(OC)cc(C(=O)Nc2c(C(N)=O)c3c(CCCC3)s2)cc1	COc1c(OC)cc(C(=O)Nc2c(C(N)=O)c3c(CCCC3)s2)cc1	301305-73-7	['301305-73-7', 'TCS 359', 'Flt-3 inhibitor', '2-(3,4-dimethoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide', 'TCS-359', '2-(3,4-Dimethoxy-benzoylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide', '2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', 'CHEMBL210833', 'TCS359', 'MFCD00617269', '2-(3,4-Dimethoxyphenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', 'C18H20N2O4S', 'Benzo[b]thiophene-3-carboxamide,2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-', 'FLT-3', 'Oprea1_063849', 'Oprea1_870745', 'GTPL5970', 'SCHEMBL8290405', 'CHEBI:93427', 'DTXSID60359965', 'HMS3229E07', 'HMS3269D21', 'HMS3413J11', 'HMS3653F21', 'HMS3677J11', 'BCP06929', 'BMA30573', 'EX-A2323', 'BDBM50185084', 's8023', 'STK259280', 'AKOS000291740', 'CCG-101295', 'CS-1543', 'NCGC00167787-01', 'NCGC00167787-03', 'NCGC00167787-07', 'AC-32804', 'AS-55900', 'HY-13907', 'DB-216804', 'D5275', 'EU-0002533', 'Flt-3 Inhibitor - CAS 301305-73-7', 'SW007400-2', 'EN300-1590374', 'A876296', 'AG-690/09665048', 'SR-01000408796', 'J-017794', 'SR-01000408796-1', 'BRD-K81376179-001-01-4', 'Q27077684', 'Z27358591', 'F0161-0047', '2-(3,4-dimethoxybenzamido)-5-methyl-4-propylthiophene-3-carboxamide', '2-(3,4-dimethoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', '2-[(3,4-dimethoxybenzene)amido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', '2-{[(3,4-dimethoxyphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', '2-(3,4-Dimethoxy-benzoylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide, >=98% (HPLC), solid', 'FLT3 Inhibitor', '2-[(3,4-Dimethoxybenzoyl)amino]-4,5,6,7-benzo[b]thiophene-3-carboxamide', 'EC-000.2454', '301305-73-7', 'TCS 359', '301305-73-7']	360.114378	1.4710299999999998	both	mcebio	pluskal_mce_1D1_L20_id
BMPDWHIDQYTSHX-AWEZNQCLSA-N	BMPDWHIDQYTSHX	NC(=O)N1c2ccccc2CC(O)c2ccccc21	NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21	Eslicarbazepine	['Eslicarbazepine', '104746-04-5', '(S)-Licarbazepine', '(S)-10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide', 'BIA 2-194', 'S(+)-Liscarbazepine', 'S-licarbazepine', 'Licarbazepine, (s)-', 'UNII-S5VXA428R4', 'S-10-Monohydroxy-dihydro-carbamazepin', 'S5VXA428R4', 'BIA-2-194', 'CGP-13751', 'EC 810-248-9', '(S)-MHD', '(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide', '(10S)-10,11-Dihydro-10-hydroxy-5H-dibenz(b,f)azepine-5-carboxamide', '(10S)-10,11-Dihydro-10-hydroxy-5H-Dibenz[b,f]azepine-5-carboxamide', 'ESLICARBAZEPINE (MART.)', 'ESLICARBAZEPINE [MART.]', '(10S)-10-Hydroxy-10,11-dihydro-5H-dibenzo(b,f)azepin-5-carboxamide', '(S)-(+)-10,11-DIHYDRO-10-HYDROXY-5H-DIBENZ(B,F)AZEPINE-5-CARBOXAMIDE', '5H-DIBENZ(B,F)AZEPINE-5-CARBOXAMIDE, 10,11-DIHYDRO-10-HYDROXY-, (10S)-', 'Eslicarbazepine [INN]', 'Eslicarbazepina', 'eslicarbazepinum', '(10S)-10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepin-5-carboxamide', '(S)-(+)-10,11-dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide', '(Eslicarbazepine)', 'Eslicarbazepine [USAN:INN:BAN]', 'S-(+)-10,11-Dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide', 'ESLICARBAZEPINE [MI]', 'Eslicarbazepine (USAN/INN)', 'ESLICARBAZEPINE [USAN]', 'SCHEMBL418933', 'ESLICARBAZEPINE [VANDF]', 'CHEMBL315985', 'GTPL7350', 'ESLICARBAZEPINE [WHO-DD]', 'Eslicarbazepine (BIA 2-194)', 'N03AF04', 'BMPDWHIDQYTSHX-AWEZNQCLSA-N', 'CHEBI:174358', 'DTXSID901316900', 'BIA-2194', '(S)-10-Monohydroxy-10,11-dihydro Carbamazepine (Eslicarbazepine)', 'AKOS016844866', 'DB14575', 'MS-23581', 'HY-114703', 'CS-0064132', 'NS00077922', 'D09215', '(S)-10-Monohydroxy-10,11-dihydro Carbamazepine', 'EN300-18686811', 'J-001242', 'Q27077226', '(10S)-10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5 carboxamide', '(10S)-10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide', '(S)-(+)-10-hydroxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide', '5H-Dibenz[b,f]azepine-5-carboxamide,10,11-dihydro-10-hydroxy-,(10S)-', '(9S)-9-hydroxy-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide', 'Monohydroxy Carbamazepine', '(S)-Licarbazepine; (10S)-10,11-Dihydro-10-hydroxy-5H-Dibenz[b,f]azepine-5-carboxamide;  S-(+)-10,11-Dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide', 'Eslicarbazepine', 'Eslicarbazepine', '104746-04-5']	254.105528	1.62226	positive	mcebio	pluskal_mce_1D1_L20_id
SAQMCVDGOIRQTC-UHFFFAOYSA-N	SAQMCVDGOIRQTC	Cc1c(C)cc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1	Cc1c(C)cc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1	A-381393	['A-381393', '726174-00-1', 'A 381393', '2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole', '2-((4-(3,4-dimethylphenyl)piperazin-1-yl)methyl)-1H-benzo[d]imidazole', 'CHEMBL127257', 'GTPL8441', 'BCP30376', 'BEB17400', 'EX-A3013', 'BDBM50150141', 'ZB1537', 'AKOS037515676', 'AC-36294', 'CID 11301655', 'MS-24739', 'HY-116941', 'CS-0066859', 'F77685', 'A 381393;A381393', 'A-381,393', 'Q27074070', '2-[4-(3,4-dimethylphenyl)piperazin-1-ylmethyl]-1h-benzimidazole', '2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-ylmethyl]-1H-benzoimidazole', '2-{[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole', 'A-381393', 'A-381393', '726174-00-1']	320.200097	2.52878	positive	mcebio	pluskal_mce_1D1_L20_id
YRWLZFXJFBZBEY-UHFFFAOYSA-N	YRWLZFXJFBZBEY	CCCCc1cc2c(cc1)nc(NC(=O)OC)[nH]2	CCCCc1cc2c(cc1)nc(NC(=O)OC)[nH]2	Parbendazole	['Parbendazole', '14255-87-9', 'Methyl (5-butyl-1H-benzo[d]imidazol-2-yl)carbamate', 'Helmatac', 'Worm Guard', 'Verminum', 'SKF 29044', 'Helatac', 'PBDZ', 'SK&F 29044', 'METHYL 5-BUTYL-2-BENZIMIDAZOLECARBAMATE', 'TCMDC-131798', 'Carbamic acid, (5-butyl-1H-benzimidazol-2-yl)-, methyl ester', 'Parbendazole free base', '5-Butyl-2-(carbomethoxyamino)benzimidazole', 'N4X8WVX2UG', '5-Butyl-2-benzimidazolecarbamic acid methyl ester', 'NSC-256420', 'DTXSID0045410', '14255-87-9 (free base)', 'NCGC00016706-01', 'CAS-14255-87-9', 'Methyl 5-butyl-1H-benzo[d]imidazol-2-ylcarbamate', 'DTXCID8025410', 'methyl ~{N}-(5-butyl-1~{H}-benzimidazol-2-yl)carbamate', 'Parbendazol', 'Parbendazolum', 'N-(6-Butyl-1H-benzimidazol-2-yl)carbamic Acid Methyl Ester', 'Parbendazol [INN-Spanish]', 'Parbendazolum [INN-Latin]', 'EINECS 238-133-3', 'UNII-N4X8WVX2UG', 'SKF-29044', 'methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate', 'Parbendazole [USAN:INN:BAN]', '2-Benzimidazolecarbamic acid, 5-butyl-, methyl ester', '(4-Butyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester', 'N-(Butyl-5, benzimidazolyl)-2, carbamate de methyle [French]', 'Methyl 5(6)-butyl-2-benzimidazolecarbamate', 'Prestwick0_001110', 'Prestwick1_001110', 'Prestwick2_001110', 'Prestwick3_001110', 'PARBENDAZOLE [MI]', 'Parbendazole (USAN/INN)', 'PARBENDAZOLE [INN]', 'PARBENDAZOLE [USAN]', 'Methyl (5-butyl-1H-benzimidazol-2-yl)carbamate', 'BSPBio_001220', 'PARBENDAZOLE [USP-RS]', 'SCHEMBL259455', 'SPBio_003090', 'BPBio1_001342', 'CHEMBL528271', 'N-(Butyl-5, benzimidazolyl)-2, carbamate de methyle', 'CHEBI:94267', 'HMS1571M22', 'HMS2098M22', 'HMS3715M22', 'AMY13606', 'Tox21_110571', 'MFCD00864534', 'NSC256420', 's2444', 'WLN: T56 BM DNJ CMVO1 G4', 'AKOS015898352', 'AKOS015967508', 'Tox21_110571_1', '2H-Benzimidazole, carbamic acid deriv.', 'AC-1936', 'CCG-221110', 'NSC 256420', 'SK&F-29044', 'Methyl 5-butylbenzimidazole-2-carbamate', 'NCGC00016706-02', 'NCGC00016706-03', 'NCGC00016706-04', 'NCGC00016706-05', 'NCGC00016706-07', 'AS-68370', '2-carbomethoxyamino-5-n-butylbenzimidazole', 'HY-115364', 'AB00514054', 'CS-0035171', 'FT-0630413', 'NS00024636', 'methyl 5-butyl-1H-benzimidazol-2-ylcarbamate', 'D05365', 'F18423', 'Parbendazole, VETRANAL(TM), analytical standard', 'A885179', 'methyl N-(5-butyl-1H-benzimidazol-2-yl)carbamate', 'SR-01000872691', '(5-Butyl-2-benzimidazole)carbamic acid methyl ester', 'Methyl (6-butyl-1H-benzo[d]imidazol-2-yl)carbamate', 'SR-01000872691-1', '4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylicacid', 'BRD-K02407574-001-03-0', 'BRD-K02407574-001-04-8', 'BRD-K02407574-001-06-3', 'Q27166068', 'METHYL N-(5-BUTYL-1H-1,3-BENZODIAZOL-2-YL)CARBAMATE', 'Parbendazole, United States Pharmacopeia (USP) Reference Standard', 'CARBAMIC ACID, N-(6-BUTYL-1H-BENZIMIDAZOL-2-YL)-, METHYL ESTER', 'H1C', 'Parbendazole', 'Parbendazole', '14255-87-9']	247.132077	2.22006	positive	mcebio	pluskal_mce_1D1_L20_id
JYWIYHUXVMAGLG-UHFFFAOYSA-N	JYWIYHUXVMAGLG	O=C(Nc1c(O)c(Cl)cc(Cl)c1)c1c(O)c(Cl)cc(Cl)c1Cl	O=C(Nc1c(O)c(Cl)cc(Cl)c1)c1c(O)c(Cl)cc(Cl)c1Cl	Oxyclozanide	"['Oxyclozanide', '2277-92-1', 'Zanil', 'Zanilox', 'Oxiclozanidum', 'Diplin', '2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide', 'Oxyclozanid', 'Benzamide, 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxy-', ""3,3',5,5',6-Pentachloro-2'-hydroxysalicylanilide"", 'Oxyclosanid-13C6', 'ICI 46683', '1QS9G4876X', '1353867-74-9', 'ICI-46683', 'MFCD00864507', 'Oxyclozanide (INN)', 'OXYCLOZANIDE [INN]', 'C13H6Cl5NO3', 'Oxiclozanida', 'Oxyclozanidum', 'Oxyclozanide [INN:BAN]', 'Oxyclozanidum [INN-Latin]', 'Oxiclozanida [INN-Spanish]', 'CCRIS 5744', 'EINECS 218-904-0', 'ICI 46638', 'BRN 2014120', 'UNII-1QS9G4876X', ""2,2'-Dihydroxy-3,3',5,5',6-pentachlorobenzanilide"", ""3,3',5,5',6-Pentachloro-2,2'-dihydroxybenzanilide"", ""3,5,6,3',5'-Pentachloro-2,2'-dihydroxybenzanilide"", ""Salicylanilide, 3,3',5,5',6-pentachloro-2'-hydroxy-"", 'OXYCLOZANIDE [MI]', 'Zanil [veterinay] (TN)', 'OXYCLOZANIDE [MART.]', 'MLS006010020', 'OXYCLOZANIDE [WHO-DD]', 'SCHEMBL166224', 'CHEMBL2105450', ""Benzanilide, 2,2'-dihydroxy-3,3',5,5',6-pentachloro-"", 'DTXSID50177312', 'BDBM430653', 's5017', 'AKOS015889853', 'CCG-268664', 'CS-3973', 'AS-12188', 'HY-17594', 'SMR004701204', 'SY248027', 'FT-0603601', 'NS00017230', 'Oxyclozanide 1000 microg/mL in Acetonitrile', 'C74174', 'D08320', 'Oxyclozanide, VETRANAL(TM), analytical standard', 'A816351', 'SR-01000944913', 'J-014851', 'Q7115903', 'SR-01000944913-1', 'A16979', 'Oxyclozanide', 'Oxyclozanide', '2277-92-1']"	398.879031	4.256960000000001	negative	mcebio	pluskal_mce_1D1_L20_id
DWFGGOFPIISJIT-UHFFFAOYSA-N	DWFGGOFPIISJIT	O=C(Nc1c(N2CCCCC2)ccc(C(F)(F)F)c1)c1ccncc1	O=C(Nc1c(N2CCCCC2)ccc(C(F)(F)F)c1)c1ccncc1	SRPIN340	['SRPIN340', '218156-96-8', 'N-(2-(Piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide', 'SRPIN 340', 'SRPK inhibitor', 'N-[2-(1-Piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide', 'CHEMBL4064277', 'N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide', '4-Pyridinecarboxamide, N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-', 'N-[2-(Piperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide', 'SRPIN-340', 'MFCD00116244', '9QS4MR9N9D', 'SCHEMBL1110476', 'EX-A208', 'HMS1661E15', 'HMS3653I06', 'BCP08400', 'N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]isonicotinamide', 'BDBM50235034', 'CCG-44237', 'FD5022', 's7270', 'AKOS024262286', 'CS-1681', 'NCGC00370995-10', 'SRPIN340, >=98% (HPLC)', 'AC-32641', 'AS-16588', 'DA-43224', 'HY-13949', 'SR protein phosphorylation inhibitor 340', 'SW219726-1', 'EN300-160203', 'J-014302', 'SR-01000634086-1', 'Q27454157', 'Z26785878', 'N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl) isonicotinamide', 'N-[2-(1-piperidinyl)-5-(trifluoromethyl) phenyl]isonicotinamide', 'N-[2-(1-Piperidinyl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide', 'N-[2-(1-piperidyl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide', '3UL', 'FT-0700266', 'SRPIN340', 'SRPIN340', '218156-96-8']	349.140197	3.472360000000002	positive	mcebio	pluskal_mce_1D1_L20_id
XDHBUMNIQRLHGO-UKTHLTGXSA-N	XDHBUMNIQRLHGO	CC(=NNC(=S)N1CCC1)c1ccccn1	C/C(=N\NC(=S)N1CCC1)c1ccccn1	NSC319726	"['NSC319726', '71555-25-4', 'NSC 319726', ""N'-(1-(Pyridin-2-yl)ethylidene)azetidine-1-carbothiohydrazide"", 'CID 5351307', 'N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide', ""(E)-N'-(1-(pyridin-2-yl)ethylidene)azetidine-1-carbothiohydrazide"", 'NSC-319726', 'MLS002703052', 'Azetidinecarbothioic acid, [1-(2-pyridinyl)ethylidene] hydrazide', 'AZETIDINE CARBOTHIOIC ACID, [1-(2-PYRIDINYL)ETHYLIDENE]HYDRAZIDE', 'CHEMBL1976486', 'SCHEMBL17975335', 'EX-A2113', 'WCA55525', 'CCG-35689', 's7149', 'AKOS024458479', 'CS-3542', 'AC-32867', 'AS-56104', 'HY-18634', 'LS-13960', 'A899911', 'BRD-K99170882-001-01-9', 'Azetidine-1-carbothioic acid(1-pyridin-2-yl-ethylidene)hydrazide', 'ZMC1', 'NSC319726', 'NSC319726', '71555-25-4']"	234.093917	1.33109	positive	mcebio	pluskal_mce_1D1_L20_id
UXGJAOIJSROTTN-UHFFFAOYSA-N	UXGJAOIJSROTTN	NC(=O)c1cc2c(cc1)nc(-c1ccc(Oc3ccc(Cl)cc3)cc1)[nH]2	NC(=O)c1cc2c(cc1)nc(-c1ccc(Oc3ccc(Cl)cc3)cc1)[nH]2	BML-277	['BML-277', '516480-79-8', 'Chk2 Inhibitor II', '2-(4-(4-chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide', 'ML-277 (Chk2 Inhibitor II)', 'BML277', 'CHEMBL179583', 'MFCD08276917', '2-(4-(4-chlorophenoxy)phenyl)-1H-benzo[d]imidazole-6-carboxamide', '2-[4-(4-Chlorophenoxy)phenyl]-1h-Benzimidazole-6-Carboxamide', '2-[4-(4-chlorophenoxy)phenyl]-1H-1,3-benzodiazole-6-carboxamide', 'Chk2 Inhibitor II hydrate', '2-[4-(4-chlorophenoxy)phenyl]-1H-benzimidazole-5-carboxamide', '2-arylbenzimidazole', '4a9r', 'MLS006010751', 'GTPL5954', 'SCHEMBL1723139', 'BDBM34064', 'BML 277', 'DTXSID40433479', '2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxamide', 'Chk2 Inhibitor II (BML-277)', 'HMS3229E12', 'HMS3745A07', 'BCP09077', 'EX-A1077', 'NSC741899', 's8632', 'AKOS026750319', 'CCG-206833', 'CS-1809', 'NSC-741899', 'NCGC00165768-01', 'NCGC00165768-02', 'NCGC00165768-05', 'NCGC00165768-08', 'AC-35248', 'AS-55907', 'HY-13946', 'SMR004701704', 'FT-0700052', 'Chk2 Inhibitor II hydrate, >=98% (HPLC)', 'C 3742', 'Q27075966', '2-(4-(4-chlorophenoxy)phenyl)-1h-benzimidazole -5-carboxamide', '2-(4-(4-chlorophenoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide', 'RU5', '2-[4-(4-Chlorophenoxy)phenyl]-1H-benzoimidazole-5-carboxamide', 'BML-277', 'BML-277', '516480-79-8']	363.077454	2.986530000000001	both	mcebio	pluskal_mce_1D1_L20_id
DYZJXZOQQRXDLE-UHFFFAOYSA-O	DYZJXZOQQRXDLE	CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1	CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1	Suplatast	['Suplatast', 'Suplatast ion', 'Suplatast cation', '94055-75-1', 'UNII-4T0HO29O56', '4T0HO29O56', 'CHEBI:32172', 'Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-', 'NCGC00181000-01', 'Sulfonium, [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethyl-', 'SCHEMBL1009112', 'CHEMBL1180156', 'DTXSID2045074', '[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium', 'NCGC00181000-03', 'AB01566844_01', 'Q27892871', '94055-76-2', 'Suplatast (Tosilate)', 'Suplatast Tosilate', 'Suplatast tosylate', 'Ipd 1151T', 'IPD-1151T', 'Suplatasttosilate', 'Suplatast tosilate [INN]', '94055-76-2 (tosylate)', 'DTXSID9045003', 'C9J89787U1', '(3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfonate', '[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate', 'Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)', 'DTXCID7025003', 'Suplatastum tosilas', 'CAS-94055-76-2', 'CCRIS 6596', 'Tosilate de suplatast', 'Tosilato de suplatast', 'Suplatastum tosilas [INN-Latin]', 'Tosilate de suplatast [INN-French]', 'Tosilato de suplatast [INN-Spanish]', 'UNII-C9J89787U1', '[3-[[4-(3-Ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethylsulfonium 4-methylbenzenesulfonate', 'MFCD00867604', 'YM-672', 'IPD (TN)', '(+-)-(2-(4-(3-Ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyldimethylsulfonium p-tosylate', 'SCHEMBL29042', 'MLS006010745', 'Suplatast tosilate (JAN/INN)', 'CHEMBL115435', 'SUPLATAST TOSYLATE [MI]', 'SUPLATAST TOSILATE [JAN]', 'HMS3413P08', 'HMS3655L09', 'HMS3677P08', 'SUPLATAST TOSILATE [MART.]', 'AMY40561', 'BCP10310', 'SUPLATAST TOSILATE [WHO-DD]', 'Tox21_112652', 's2015', 'Suplatast tosylate, >=98% (HPLC)', 'AKOS015900359', 'Tox21_112652_1', 'CCG-269685', 'CS-0574', 'KS-1288', 'NCGC00181000-02', '(+-)-(2-((p-(3-Ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyl)dimethylsulfonium p-toluenesulfonate', 'HY-17002', 'SMR004701701', 'FT-0650625', 'S0875', 'SW219352-1', 'C77240', 'D01423', 'Q7644399', '2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyldimethylsulfonium p-Toluenesulfonate', '(3-(4-(3-ethoxy-2-hydroxypropoxy)phenylamino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfonate', 'Suplatast', 'Suplatast (Tosilate)', '94055-76-2']	328.157706	0.8262800000000001	positive	mcebio	pluskal_mce_1D1_L21_id
WUYOECAJFJFUFC-CMDGGOBGSA-N	WUYOECAJFJFUFC	COc1cc(C=CC(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC	COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC	TG6-10-1	['TG6-10-1', '1415716-58-3', '(E)-N-(2-(2-(Trifluoromethyl)-1H-indol-1-yl)ethyl)-3-(3,4,5-trimethoxyphenyl)acrylamide', 'CHEMBL3264204', '(E)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide', '(2E)-N-{2-[2-(trifluoromethyl)-1H-indol-1-yl]ethyl}-3-(3,4,5-trimethoxyphenyl)prop-2-enamide', 'WUYOECAJFJFUFC-CMDGGOBGSA-N', 'BCP16857', 'EX-A2407', 'BDBM50016950', 'MFCD29472234', 'NSC792867', 'NSC809120', 'AKOS027439955', 'CS-4637', 'NSC-792867', 'NSC-809120', 'NCGC00484068-01', 'AC-35262', 'AS-55993', 'HY-16978', 'N11432', 'A910808', '(E)-N-(2-(2-(trifluoromethyl)-1H-indol-3-yl)ethyl) -3-(3,4,5-trimethoxyphenyl)acrylamide', 'A15968', 'TG6-10-1', 'TG6-10-1', '1415716-58-3']	448.160992	2.5904300000000005	both	mcebio	pluskal_mce_1D1_L21_id
VOPDXHFYDJAYNS-UHFFFAOYSA-N	VOPDXHFYDJAYNS	Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1	Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1	RG2833	['RG2833', '1215493-56-3', 'RG-2833', 'N-(6-((2-Aminophenyl)amino)-6-oxohexyl)-4-methylbenzamide', 'RGFP 109', 'RGFP-109', 'RGFP109', 'RG2833 (RGFP109)', 'N-(6-(2-Aminophenylamino)-6-oxohexyl)-4-methylbenzamide', '17V14R89EU', 'N-[6-(2-aminophenylamino)-6-oxohexyl]-4-methylbenzamide', 'UNII-17V14R89EU', 'VOPDXHFYDJAYNS-UHFFFAOYSA-N', 'SCHEMBL529065', 'GTPL7501', 'CHEMBL3970532', 'DTXSID20153300', 'EX-A767', 'RG 2833 [WHO-DD]', 'BDBM207629', 'GLXC-90514', 'HMS3653O08', 'HMS3747M17', 'HMS3886B13', 'MFCD25976845', 's7292', 'AKOS030525997', 'CCG-267917', 'CS-1526', 'NCGC00381565-04', 'AC-33034', 'AS-55992', 'HY-16425', 'US9265734, R01', 'FT-0700118', 'SW219374-1', 'A891588', 'J-690067', 'N-[6-(2-aminoanilino)-6-oxohexyl]-4-methylbenzamide', 'Q27088540', 'N-(2-aminophenyl)-6-[(4-methylphenyl)formamido]hexanamide', '3-(1H-Indol-5-yl)-5-{4-[(4-methyl-1-piperazinyl)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridine', 'A13139', 'RG2833', 'RG2833', '1215493-56-3']	339.194677	2.6354800000000003	both	mcebio	pluskal_mce_1D1_L21_id
KTBSXLIQKWEBRB-UHFFFAOYSA-N	KTBSXLIQKWEBRB	N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1	N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1	Itacitinib	['Itacitinib', '1334298-90-6', 'INCB039110', 'INCB-039110', '2-(3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile', '2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile', 'Itacitinib (INCB39110)', 'Itacitinib(INCB039110)', 'INCB39110', '19J3781LPM', '2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile', '3-Azetidineacetonitrile, 1-(1-((3-fluoro-2-(trifluoromethyl)-4-pyridinyl)carbonyl)-4-piperidinyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-', '1651228-00-0', 'Itacitinib [USAN]', 'UNII-19J3781LPM', '2-(3-(4-(7H-Pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile', 'Examlpe 294 [WO2011112662]', 'ITACITINIB [INN]', 'Itacitinib (USAN/INN)', 'Itacitinib [USAN:INN]', 'ITACITINIB [WHO-DD]', 'Itacitinib; INCB039110', 'GTPL8364', 'SCHEMBL2396080', 'CHEMBL3622820', 'AMY1814', 'BDBM246868', 'INCB 39110', 'INCB-39110', 'BCP13794', 'EX-A1674', 'NSC792849', 'NSC796224', 'NSC801001', 's7812', 'AKOS027423693', 'AT16231', 'CCG-270017', 'CS-5593', 'DB12154', 'NSC-792849', 'NSC-796224', 'NSC-801001', 'SB13363', '{1-{1-[3-Fluoro-2-(trifluoromethyl)isonicotinoyl]piperidin-4-yl}-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile', '1-[1-[[3-Fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', 'AC-29031', 'AS-75259', 'HY-16997', 'NS00073397', 'D10944', 'US10053465, 7', 'A902364', 'Q27891174', 'INCB39110;INCB-39110;INCB 39110; INCB039110; INCB-039110; INCB 039110', '(1-(1-(3-FLUORO-2-(TRIFLUOROMETHYL)PYRIDINE- 4-CARBONYL)PIPERIDIN-4-YL)-3-(4-(7H-PYRROLO(2,3-D)PYRIMIDIN- 4-YL)-1H-PYRAZOL-1-YL)AZETIDIN-3-YL)ACETONITRILE', '{1-{1-[3-Fluoro-2- (trifluoromethyl) isonicotinoyl] piperidin-4- yl}-3-[4-(7H- pyrrolo[2,3- d]pyrimidin-4-yl)- 1H-pyrazol-1- yl]azetidin-3- yl}acetonitrile', '1-[1-[[3-Fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile;Itacitinib', '2-(3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)-isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile', 'S4R', 'C26H23F4N9O', 'A14390', 'INCB039110;INCB-039110;INCB 039110', 'Itacitinib', 'Itacitinib', '1334298-90-6']	553.196169	2.685820000000001	both	mcebio	pluskal_mce_1D1_L21_id
LERNTVKEWCAPOY-FPISHFTHSA-N	LERNTVKEWCAPOY	C[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12	C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12	Tiotropium	['Tiotropium', '186691-13-4', 'Spiriva', 'tiotropium cation', 'Tiotropium ion', 'BA 679 BR', 'BA-679 BR', 'UNII-0EB439235F', '0EB439235F', 'BA-679-BR', 'CHEMBL4650755', '7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide', '[3H]tiotropium', '(1r,2r,4s,5s,7s)-7-{[hydroxy(Dithiophen-2-Yl)acetyl]oxy}-9,9-Dimethyl-3-Oxa-9-Azoniatricyclo[3.3.1.0~2,4~]nonane', '[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate', 'NCGC00167971-01', '(1R,2R,4S,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium', '0HK', '679 BR, BA', 'TIOTROPIUM [VANDF]', 'TIOTROPIUM [WHO-DD]', 'GTPL367', 'GTPL8592', 'SCHEMBL4662461', 'CHEMBL1900528', 'CHEMBL3305968', 'CHEBI:90960', 'LERNTVKEWCAPOY-DZZGSBJMSA-N', 'BDBM50066861', 'BDBM50581209', 'DB01409', 'AB01274813-01', 'AB01274813-02', 'AB01274813-03', 'Q424316', 'Q27088996', '(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane', '3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 7-((2-HYDROXY-2,2-DI-2-THIENYLACETYL)OXY)-9,9-DIMETHYL-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-', '7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane', '(1beta,5beta)-3beta-[[Hydroxybis(2-thienyl)acetyl]oxy]-8,8-dimethyl-6beta,7beta-epoxy-8-azoniabicyclo[3.2.1]octane', '136310-93-5', 'Tiotropium (Bromide)', 'TIOTROPIUM BROMIDE', 'Spiriva Handihaler', 'BA 679BR', 'Spiriva Respimat', 'BA679 BR', '(1R,2R,4S,5S,7s)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide', 'XX112XZP0J', 'CHEMBL4638964', 'DTXSID2044214', '(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide', '(1R,2R,4S,5S,7S)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0', 'Tiopropium', 'Tiotropium bromide anhydrous', 'BA-679BR', '(1a,2b,4b,5a,7b)-7-[(Hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane bromide', 'Tiotropium bromide [INN]', 'UNII-XX112XZP0J', 'Tiotropium bromide [USAN:INN:BAN]', 'Tiotropium bromide- Bio-X', 'SCHEMBL8625', 'SCHEMBL440873', 'SCHEMBL7607795', 'TIOTROPIUM BROMIDE [MI]', 'CHEMBL3189058', 'CHEMBL4440620', 'CHEBI:90959', 'DTXCID20820565', 'TIOTROPIUM BROMIDE [USAN]', 'HMS2090H20', 'ACT04740', 'ACT04741', 'AMY23428', 'BCP02925', 'TIOTROPIUM BROMIDE [WHO-DD]', 'Tox21_112598', 'BDBM50538220', 'MFCD00867027', 'AKOS015920264', 'AKOS025400979', 'AC-1300', 'CS-0903', 'KS-1402', 'TIOTROPIUM BROMIDE [ORANGE BOOK]', 'Tiotropium Bromide(Spiriva, BA 679BR)', 'AS-75172', 'BT164474', 'HY-17360', 'BCP0726000293', 'CAS-136310-93-5', 'T3032', 'EN300-7375203', 'A846824', 'Q27162952', '(1?,2?,4?,5?,7?)-7-[(2-Hydroxy-2,2-di-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane bromide', '(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide', '(1R,2R,4S,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0(2),?]nonan-9-ium bromide', '(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0,2,4]nonan-9-ium bromide', '(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0?,?]nonan-9-ium bromide', '(1R,2R,4S,5S,7s)-7-[2-Hydroxy-2,2-di(2-thienyl)acetoxy]-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium Bromide', '[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide', '[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]2-hydroxy-2,2-dithiophen-2-yl-acetate bromide', '1.ALPHA., 2.BETA., 4.BETA, 5.ALPHA, 7.BETA-7-((HYDROXYDI-2-THIENYLACETYL)OXY)-9,9-DIMETHYL-3-OXA-9-AZONIATRICYCLO(3.3.1.0 SUP(2,4))NONANE BROMIDE', '3-Oxa-9-azoniatricyclo(3,3.1.0(2,4))nonane, 7-((hydroxydi-2-thienylacetyl)oxy)-9,9-dimethyl-, bromide, (1alpha,2beta,4beta,5alpha,7beta)-', '3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 7-((HYDROXYDI-2-THIENACETYL)OXY)-9,9-DIMETHYL-, BROMIDE, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-', '3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide (1:1), (1alpha,2beta,4beta,5alpha,7beta)-', 'rel-(1R,2R,4S,5S,7s)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide', 'rel-(1R,2R,4S,5S,7s)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-iumbromide', 'Tiotropium', 'Tiotropium (Bromide)', '136310-93-5']	392.098477	2.23628	positive	mcebio	pluskal_mce_1D1_L21_id
MGVRNMUKTZOQOW-UHFFFAOYSA-N	MGVRNMUKTZOQOW	CN(C)CCN(C)CCc1cc(Cl)c(Cl)cc1	CN(C)CCN(C)CCc1cc(Cl)c(Cl)cc1	138356-20-4	"['138356-20-4', 'BD-1047', 'BD 1047', 'N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine', 'BD1047', ""N'-[2-(3,4-dichlorophenyl)ethyl]-N,N,N'-trimethylethane-1,2-diamine"", '1S3X75QGDO', 'CHEMBL143360', 'N1-(3,4-dichlorophenethyl)-N1,N2,N2-trimethylethane-1,2-diamine', ""1,2-ethanediamine, N-(2-(3,4-dichlorophenyl)ethyl)-N,N',N'-trimethyl-"", ""1,2-Ethanediamine, N-[2-(3,4-dichlorophenyl)ethyl]-N,N',N'-trimethyl-"", '1,2-Ethanediamine, N1-[2-(3,4-dichlorophenyl)ethyl]-N1,N2,N2-trimethyl-', 'UNII-1S3X75QGDO', '1,2-ETHANEDIAMINE, N1-(2-(3,4-DICHLOROPHENYL)ETHYL)-N1,N2,N2-TRIMETHYL-', 'NCGC00024901-01', 'Tocris-0956', ""n-[2-(3,4-dichlorophenyl)ethyl]-n,n',n'-trimethylethane-1,2-diamine"", 'GTPL6680', 'SCHEMBL2830423', 'CHEBI:92648', 'DTXSID70160640', 'BCP33959', 'BDBM50000071', ""N-(2-(3,4-Dichlorphenyl)ethyl)-N,N',N'-trimethyl-1,2-ethandiamin"", 'BD-1047;BD1047', 'NCGC00024901-02', 'NCGC00024901-03', 'DB-101652', 'F95487', 'Q4835353', 'BRD-K36864847-303-01-7', 'N1-[2-(3,4-Dichlorophenyl)ethyl]-N1,N2,N2-trimethyl-1,2-ethanediamine', ""N-[2-(3,4-Dichloro-phenyl)-ethyl]-N,N'',N''-trimethyl-ethane-1,2-diamine"", '138356-21-5', 'BD-1047 (dihydrobromide)', 'BD 1047 DIHYDROBROMIDE', 'BD-1047 dihydrobromide', 'BD1047.2HBr', 'BD1047 HBr', 'BD1047 dihydrobromide', 'N1-(3,4-Dichlorophenethyl)-N1,N2,N2-trimethylethane-1,2-diamine dihydrobromide', ""N'-[2-(3,4-dichlorophenyl)ethyl]-N,N,N'-trimethylethane-1,2-diamine;dihydrobromide"", 'N-[2-(3,4-Dichlorophenyl)ethyl]-N-methyl-2-(dimethylamino)ethylamine dihydrobromide', '1,2-Ethanediamine, N1-[2-(3,4-dichlorophenyl)ethyl]-N1,N2,N2-trimethyl-, hydrobromide (1:2)', 'BD1047dihydrobromide', 'BD-1047dihydrobromide', 'BD-1047 diHBr', 'BD1047 2HBr', 'SCHEMBL1780137', 'BD-1047 2HBr', 'DTXSID50662758', 'EX-A620', 'BCP15756', 'HY-16996A', 'MFCD00792739', 'AKOS024458714', 'CS-4666', 'AC-33192', 'AS-74406', 'BD 1047 dihydrobromide, >=95% (HPLC)', 'FT-0700184', 'A13196', 'A886256', 'SR-01000597974', 'J-007124', 'SR-01000597974-1', 'BD-1047 dihydrobromide;BD 1047dihydrobromide; BD-1047 2HBr', 'N1-(3,4-Dichlorophenethyl)-N1,N2,N2-trimethylethane-1,2-diamine 2hbr', '(2-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}ethyl)dimethylamine dihydrobromide', ""1,2-ethanediamine, N-[2-(3,4-dichlorophenyl)ethyl]-N,N',N'-trimethyl-, dihydrobromide"", '2-(3,4-Dichlorophenyl)-N-(2-dimethylaminoethyl)-N-methylethanamine dihydrobromide', ""N-[2-(3,4-Dichloro-phenyl)-ethyl]-N,N',N'-trimethyl-ethane-1,2-diamine dihydrobromide"", 'N~1~-[2-(3,4-Dichlorophenyl)ethyl]-N~1~,N~2~,N~2~-trimethylethane-1,2-diamine--hydrogen bromide (1/2)', '138356-20-4', 'BD-1047 (dihydrobromide)', '138356-21-5']"	274.100354	2.974590000000001	positive	mcebio	pluskal_mce_1D1_L21_id
NEMNPWINWMHUMR-UHFFFAOYSA-N	NEMNPWINWMHUMR	O=C(Nc1cc(Cl)c(Oc2ccc(Cl)cc2)cc1)c1c(O)c(I)cc(I)c1	O=C(Nc1cc(Cl)c(Oc2ccc(Cl)cc2)cc1)c1c(O)c(I)cc(I)c1	RAFOXANIDE	"['RAFOXANIDE', '22662-39-1', 'Disalan', 'Ranide', 'Flukanide', 'Bovanide', 'Duofas', 'Ranide, veterinary', ""3'-Chloro-4'-(4-chlorophenoxy)-3,5-diiodosalicylanilide"", 'MK-990', 'N-(3-Chloro-4-(4-chlorophenoxy)phenyl)-2-hydroxy-3,5-diiodobenzamide', ""3'-Chloro-4'-(p-chlorophenoxy)-3,5-diiodosalicylanilide"", 'NSC-355278', 'N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenzamide', '22F4FLA7DH', 'Benzamide, N-(3-chloro-4-(4-chlorophenoxy)phenyl)-2-hydroxy-3,5-diiodo-', 'DTXSID5046227', ""Salicylanilide, 3'-chloro-4'-(p-chlorophenoxy)-3,5-diiodo-"", 'NSC355278', 'NCGC00160556-01', 'DTXCID3026227', 'Rafoxanida', 'Rafoxanidum', 'Rafoxanidum [INN-Latin]', 'Rafoxanida [INN-Spanish]', 'NSC 355278', 'CAS-22662-39-1', 'EINECS 245-148-9', 'UNII-22F4FLA7DH', 'BRN 2228187', 'Rafoxanide [USAN:INN:BAN]', 'AI3-29020', 'Rafoxanide Vetranal', ""3'-Chlor-4'-(4-chlorphenoxy)-3,5-diiodsalicylanilid"", 'RAFOXANIDE [MI]', 'RAFOXANIDE [INN]', 'Rafoxanide (USAN/INN)', 'Salicylanilide,5-diiodo-', 'RAFOXANIDE [USAN]', 'RAFOXANIDE [MART.]', 'MLS001240273', 'SCHEMBL118031', 'CHEMBL287542', 'NEMNPWINWMHUMR-UHFFFAOYSA-N', 'HMS2233M19', 'BCP15963', 'N-(3-chloro-4-(4-chlorophenoxy)', 'Tox21_111896', 'BDBM50022832', 'MFCD00682899', 'AKOS003631075', 'N-[3-Chloro-4-(4-chloro-phenoxy)-phenyl]-2-hydroxy-3,5-diiodo-benzamide', 'N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodo-benzamide', 'Tox21_111896_1', 'CCG-270276', 'CS-3979', 'KS-1309', 'phenyl)-2-hydroxy-3,5-diiodobenzamide', 'WLN: QR BI DI FVMR CG DOR DG', 'NCGC00160556-02', 'AC-20061', 'HY-17598', 'SMR000768692', 'FT-0630489', 'NS00015288', 'R0108', 'S5093', 'Rafoxanide, PESTANAL(R), analytical standard', 'C74169', 'D05693', 'J-014804', 'Q12048733', ""3'-Chloro-4'-(p-chlorophenoxy)-3, 5-diiodosalicylanilide"", ""3,5-diiodo-3'-chloro-4'-(p-chlorophenoxy)-salicylanilide"", 'Benzamide, {N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,} 5-diiodo-', 'Benzamide, N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodo- [', 'OX9', 'STK377482', 'DB-045962', '3-CHLORO-4-(4-CHLOROPHENOXY)-3,5-DIIODOSALICYLANILIDE', 'RAFOXANIDE', 'Rafoxanide', '22662-39-1']"	624.820545	5.130250000000002	both	mcebio	pluskal_mce_1D1_L21_id
QCIJLRJBZDBVDB-UHFFFAOYSA-N	QCIJLRJBZDBVDB	COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C	COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C	PFI-4	['PFI-4', '900305-37-5', 'PFI 4', 'N-(1,3-Dimethyl-2-oxo-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-methoxybenzamide', 'N-[2,3-Dihydro-1,3-dimethyl-2-oxo-6-(1-pyrrolidinyl)-1H-benzimidazol-5-yl]-2-methoxybenzamide', 'CHEMBL3356143', 'N-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide', 'PFI4', 'GTPL8575', 'SCHEMBL25369084', 'EX-A823', 'BCP23818', 'BDBM50032927', 'MFCD14744412', 's7906', 'STL436496', 'AKOS000482438', 'CCG-268406', 'CS-4866', 'PFI-4, >=98% (HPLC)', 'NCGC00476204-01', 'AC-36028', 'AS-55836', 'BP-25373', 'HY-18664', 'A917207', 'Q27088341', '5XF', 'N-(1,3-Dimethyl-2-oxo-6-pyrrolidin-1-yl-2,3-dihydro-1H-benzimidazol-5-yl)-2-methoxybenzamide', 'N-[1,3-dimethyl-2-oxo-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2-methoxybenzamide', 'N-[1,3-dimethyl-2-oxo-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide', 'FT-0700502', 'PFI-4', 'PFI-4', '900305-37-5']	380.184841	1.93123	positive	mcebio	pluskal_mce_1D1_L21_id
QNUKRWAIZMBVCU-WCIBSUBMSA-N	QNUKRWAIZMBVCU	COc1cc2c(cc1)NC(=O)C2=Cc1cnc[nH]1	COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1	SU9516	['SU9516', '377090-84-1', 'SU 9516', '666837-93-0', 'SU-9516', '3-((1H-Imidazol-5-yl)methylene)-5-methoxyindolin-2-one', '(Z)-3-((1H-imidazol-4-yl)methylene)-5-methoxyindolin-2-one', '1,3-Dihydro-3-(1H-imidazol-5-ylmethylene)-5-methoxy-2H-indol-2-one', '(Z)-3-((1H-imidazol-5-yl)methylene)-5-methoxyindolin-2-one', '(3Z)-1,3-dihydro-3-(1H-imidazol-5-ylmethylene)-5-methoxy-2H-indol-2-one', '(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3-dihydro-1H-indol-2-one', '(3Z)-3-[(1H-imidazol-5-yl)methylidene]-5-methoxy-2,3-dihydro-1H-indol-2-one', 'AC1NRD9P', '3py0', '3py1', 'FD2SWT2SDI', 'imidazole indolinone driv.', '3-[1-(3H-Imidazol-4-yl)-meth-(Z)-ylidene]-5-methoxy-1,3-dihydro-indol-2-one', 'MLS001074893', 'BDBM7238', 'CHEMBL258805', 'GTPL6045', 'SCHEMBL1170686', 'SCHEMBL1170687', 'REGID_for_CID_659436', 'SCHEMBL19424245', 'cid_5289419', 'BRD3909', 'EX-A523', 'CHEBI:113546', 'REGID_for_CID_5289419', 'DTXSID401020706', 'HMS2234A17', 'HMS3229O20', 'BCP18501', 'BRD-3909', 'CQA09084', '3-(1H-Imidazol-4-ylmethylene)-5-methoxy-1,3-dihydro-indol-2-one', 'BDBM50503353', 'HSCI1_000180', 'MFCD05865243', 'MFCD17010284', 's7636', 'AKOS024457328', 'AKOS030525240', 'CCG-206887', 'CCG-266880', 'CS-3508', 'DB03428', 'NCGC00094244-01', 'NCGC00094244-02', 'NCGC00094244-03', 'NCGC00094244-04', 'NCGC00094244-05', 'NCGC00094244-06', 'NCGC00094244-15', 'AC-35778', 'AC-35957', 'HY-18629', 'SMR000568413', 'EU-0100938', 'NS00071071', 'SU 9516, >=98% (HPLC), crystalline', 'K00031', 'BRD-K94883909-001-01-1', 'Q27088891', 'Z2315582821', '3-(3h-imidazol-4-ylmethylene)-5-methoxy-1,3-dihydro-indol-2-one', '(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1,3-dihydro-2H-indol-2-one', '2H-INDOL-2-ONE, 1,3-DIHYDRO-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-, (3Z)-', 'SU9516; 3-[1-(3H-Imidazol-4-yl)-meth-(Z)-ylidene]-5-methoxy-1,3-dihydro-indol-2-one', '(Z)-1,3-DIHYDRO-3-(1H-IMIDAZOL-4-YLMETHYLENE)-5-METHOXY-2H-INDOL-2-ONE', 'EC-000.2452', 'SU9516', 'SU9516', '377090-84-1']	241.085127	0.95856	both	mcebio	pluskal_mce_1D1_L21_id
ZWKJWVSEDISQIS-UHFFFAOYSA-N	ZWKJWVSEDISQIS	Cn1c2c(sc([S+](C)[O-])c2)c2c1c(=O)n(Cc1cccc(N)c1)nc2	Cn1c2c(sc([S+](C)[O-])c2)c2c1c(=O)n(Cc1cccc(N)c1)nc2	1221186-53-3	"['1221186-53-3', 'TEPP-46', 'ML-265', ""6-[(3-aminophenyl)methyl]-4,6-dihydro-4-methyl-2-(methylsulfinyl)-5h-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one"", 'ML265', 'CHEMBL1085588', 'ML 265', ""6-[(3-aMinophenyl)Methyl]-4,6-dihydro-4-Methyl-2-(Methylsulfinyl)-5H-Thieno[2',3'"", ""6-(3-aminobenzyl)-4-methyl-2-(methylsulfinyl)-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one"", ""6-(3-Aminobenzyl)-4-methyl-2-(methylsulfinyl)-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5(6H)-one"", 'TEPP46', 'MLS006010294', 'SCHEMBL15746500', 'CHEBI:91563', 'GTPL10555', 'DTXSID50658030', 'cid-44246499', 'HMS3740A09', 'HMS3872I03', 'BCP12877', 'EX-A4305', 'BDBM50455475', 's7302', 'AKOS027322522', 'CS-4865', 'compound 46 [PMID: 20451379]', 'NCGC00186528-01', 'NCGC00186528-04', 'NCGC00186528-07', 'NCGC00186528-13', ""6-[(3-aMinophenyl)Methyl]-4,6-dihydro-4-Methyl-2-(Methylsulfinyl)-5H-Thieno[2',3':4,5]pyrrolo[2,3-d]"", 'AC-35199', 'AS-16621', 'DA-47112', 'HY-18657', 'SMR004701362', 'A901578', 'J-004765', 'Q27163396', 'Z3244811715', 'TEPP-46 (ML265, CID-44246499, NCGC00186528)', ""[6-(3-Aminobenzyl)-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl](methyl)sulfoniumolate"", '10-[(3-AMINOPHENYL)METHYL]-4-METHANESULFINYL-7-METHYL-3-THIA-7,10,11-TRIAZATRICYCLO[6.4.0.0(2),?]DODECA-1(8),2(6),4,11-TETRAEN-9-ONE', '10-[(3-aminophenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6]dodeca-1(8),2(6),4,11-tetraen-9-one', '10-[(3-aminophenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one', ""6-[(3-Aminophenyl)methyl]-2-(methanesulfinyl)-4-methyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one"", '6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone', 'FT-0765390', 'MFCD23160747', ""6-[(3-Aminophenyl)methyl]-4,6-dihydro-4-methyl-2-(methylsulfinyl)-5H-Thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-on"", '1221186-53-3', 'TEPP-46', '1221186-53-3']"	372.071468	1.81732	positive	mcebio	pluskal_mce_1D1_L21_id
YEEZWCHGZNKEEK-UHFFFAOYSA-N	YEEZWCHGZNKEEK	COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1	COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1	zafirlukast	['zafirlukast', '107753-78-6', 'Accolate', 'Olmoran', 'ICI-204219', 'Cyclopentyl (3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methyl-1H-indol-5-yl)carbamate', 'Accoleit', 'Vanticon', 'ICI 204219', 'ICI 204,219', 'Cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate', 'UNII-XZ629S5L50', 'DTXSID5023746', 'CHEBI:10100', 'XZ629S5L50', 'CHEMBL603', 'ICI-204,219', '4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide', 'DTXCID303746', 'Aeronix', 'MFCD00864775', 'NCGC00164547-01', 'NCGC00164547-06', 'ZAFIRLUKAST (MART.)', 'ZAFIRLUKAST [MART.]', 'cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate', 'cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate', 'Zafirst', 'Respix', 'cyclopentyl 3-(2-methoxy-4-(o-tolylsulfonylcarbamoyl)benzyl)-1-methyl-1H-indol-5-ylcarbamate', 'cyclopentyl 3-[2-methoxy-4-[(o-tolylsulfonyl)carbamoyl]benzyl]-1-methylindole-5-carbamate', 'Accolate (TN)', 'CARBAMIC ACID, (3-((2-METHOXY-4-(((2-METHYLPHENYL)SULFONYL)AMINO)CARBONYL)PHENYL)METHYL)-1-METHYL-1H-INDOL-5-YL)-, CYCLOPENTYL ESTER', 'Cyclopentyl 3-{2-methoxy-4-[(o-tolylsulfonyl)carbamoyl]benzyl}-1-methyl-1H-indol-5-ylcarbamate', 'cyclopentyl N-{3-[(2-methoxy-4-{[(2-methylbenzene)sulfonyl]carbamoyl}phenyl)methyl]-1-methyl-1H-indol-5-yl}carbamate', 'N-[3-[[2-Methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]carbamic Acid Cyclopentyl Ester', 'SMR000466316', 'CAS-107753-78-6', 'SR-01000759386', 'zafirlukastum', 'Zafirlukast (JAN/USAN/INN)', 'Zafirlukast [USAN:INN:BAN]', 'Zafirlukast Tablets', 'cyclopentyl 3-(2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl)-1-methyl-1H-indol-5-ylcarbamate', 'ZLK', 'Zafirlukast- Bio-X', '4-(5-cyclopentyloxycarbonylamino-2-methylindol-3-yl-methyl)-3-methoxy-N-O-tolylsulfonylbenzamide', 'Zafirlukast(Accolate)', 'Zafirlukast (Accolate)', 'CPD000466316', 'ZAFIRLUKAST [MI]', 'ZAFIRLUKAST [INN]', 'ZAFIRLUKAST [JAN]', 'ZAFIRLUKAST [USAN]', 'ZAFIRLUKAST [VANDF]', 'SCHEMBL4175', 'ZAFIRLUKAST [WHO-DD]', 'Carbamic acid, (3-((2-methoxy-4-((((2-methylphenyl)sulfonyl)amino)carbonyl)phenyl)methyl)-1-methyl-1H-indol-5-yl)-, cyclopentyl ester', 'cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate', 'MLS000759421', 'MLS001424064', 'MLS006011771', 'BIDD:GT0267', 'GTPL3322', 'Zafirlukast, >=98% (HPLC)', 'R03DC01', 'ZAFIRLUKAST [ORANGE BOOK]', 'YEEZWCHGZNKEEK-UHFFFAOYSA-N', 'HMS2051F12', 'HMS2089J10', 'HMS3393F12', 'HMS3650A04', 'HMS3655E13', 'HMS3713J08', 'HMS3745K03', 'BCP05226', 'Tox21_112176', 'BDBM50009073', 's1633', 'AKOS005577888', 'Tox21_112176_1', 'AC-9018', 'CCG-101025', 'DB00549', 'NC00275', 'SB19079', 'NCGC00164547-02', 'NCGC00164547-03', 'NCGC00164547-04', 'NCGC00164547-05', 'AS-12943', 'BZ164562', 'cyclopentyl (1-methyl-3-{[2-(methyloxy)-4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)phenyl]methyl}-1H-indol-5-yl)carbamate', 'HY-17492', 'MLS000759421-02', 'NS00068414', 'SW197655-3', 'Z0029', 'C07206', 'D00411', 'D92802', 'EN300-123042', 'AB00639922-06', 'AB00639922-08', 'AB00639922_09', 'A801752', 'L001011', 'Q928378', 'Q-201940', 'SR-01000759386-4', 'SR-01000759386-5', 'SR-01000759386-9', 'BRD-K71289571-001-06-4', 'Z1546616205', 'Cyclopentyl 3-(2-methoxy-4-((2-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate', 'Carbamic acid, N-[3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]-, cyclopentyl ester', 'Carbamic Acid,(3-((2-methoxy-4-((((2-methylphenyl)sulfonyl)amino)carbonyl)phenyl)methyl)-1-methyl-1H-indol-5-yl)-, Cyclopentyl Ester', 'Cyclopentyl (3-(2-methoxy-4-((o-tolylsulfonyl)-carbamoyl)benzyl)-1-methyl-1H-indol-5-yl)carbamate', 'cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate', 'Cyclopentyl N-[3-[[2-Methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]carbamate', 'FT-0601575', 'C31H33N3O6S', 'STK646780', 'cyclopentyl [3-(2-methoxy-4-{[(2-methylphenyl)sulfonyl]carbamoyl}benzyl)-1-methyl-1H-indol-5-yl]carbamate', 'zafirlukast', 'Zafirlukast', '107753-78-6']	575.209007	4.097630000000003	both	mcebio	pluskal_mce_1D1_L22_id
SJVQHLPISAIATJ-CYBMUJFWSA-N	SJVQHLPISAIATJ	CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1	C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1	Duvelisib R enantiomer	['Duvelisib R enantiomer', 'Duvelisib (R enantiomer)', '1261590-48-0', 'IPI-145 R enantiomer', 'Duvelisib R-Enantiomer', '8-chloro-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one', 'INK1197 R enantiomer', 'CHEMBL4538684', 'SCHEMBL12688631', 'HY-17044A', 'AKOS040733047', 'CS-5625', 'MS-27270', 'F85394', 'IPI-145 R enantiomer; INK1197 R enantiomer', 'Duvelisib R enantiomer', 'Duvelisib (R enantiomer)', '1261590-48-0']	416.115237	3.901220000000001	both	mcebio	pluskal_mce_1D1_L22_id
BWZNJVZTAWBIFG-UHFFFAOYSA-N	BWZNJVZTAWBIFG	Cc1c(C(=O)Nc2cc(C#N)c(N3CCC(N4CCOCC4)CC3)cc2)cnn1-c1ccc(Cl)cc1	Cc1c(C(=O)Nc2cc(C#N)c(N3CCC(N4CCOCC4)CC3)cc2)cnn1-c1ccc(Cl)cc1	288250-47-5	['288250-47-5', 'Y-320', '1-(4-Chlorophenyl)-N-(3-cyano-4-(4-morpholinopiperidin-1-yl)phenyl)-5-methyl-1H-pyrazole-4-carboxamide', 'Y320', '1-(4-CHLOROPHENYL)-N-{3-CYANO-4-[4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL]PHENYL}-5-METHYLPYRAZOLE-4-CARBOXAMIDE', '1H-Pyrazole-4-carboxamide, 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-5-methyl-', '1-(4-chlorophenyl)-N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide', '1-(4-Chlorophenyl)-N-(3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl)-5-methylpyrazole-4-carboxamide', '1H-Pyrazole-4-carboxamide, 1-(4-chlorophenyl)-N-(3-cyano-4-(4-(4-morpholinyl)-1-piperidinyl)phenyl)-5-methyl-', 'Y 320', 'SCHEMBL6052244', 'CHEMBL4303340', 'BWZNJVZTAWBIFG-UHFFFAOYSA-N', '82S7NR4B46', 'DTXSID101031899', 'HMS3653L11', 'BCP09283', 'EX-A2185', 'MFCD28099803', 's7516', 'AKOS025405243', 'CCG-269738', 'NCGC00371126-06', '1-(4-chlorophenyl)-N-[3-cyano-4-(4-morpholinopiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide', 'AC-35212', 'AS-74933', 'DA-42893', 'HY-15898', 'SW220077-1', 'Y0019', 'A857297', 'Q18395731', '1-(4-Chlorophenyl)-N-(3-cyano-4-(4-(4-morpholinyl)-1-piperidinyl)phenyl)-5-methyl-1H-pyrazole-4-carboxamide', '1-(4-CHLOROPHENYL)-N-(3-CYANO-4-(4-MORPHOLINOPIPERIDIN-1-YL)PHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXAMID', '1-(4-chlorophenyl)-N-{3-cyano-4-[4-(morpholin-4-yl)piperidin-1-yl]phenyl}-5-methyl-1H-pyrazole-4-carboxamide', 'FT-0724490', '288250-47-5', 'Y-320', '288250-47-5']	504.204052	3.143740000000002	both	mcebio	pluskal_mce_1D1_L22_id
VYXJULKGMXJVGI-XIFFEERXSA-N	VYXJULKGMXJVGI	O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1	O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1	s55746	['s55746', '1448584-12-0', 'UNII-W93257I68I', 'BCL201', 'N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide', 'BCL-201', 'W93257I68I', '1448525-91-4', 'S55746 (BLC201)', 'S-55746', '(S)-N-(4-Hydroxyphenyl)-3-(6-(3-(morpholinomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzo(d)(1,3)dioxol-5-yl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide', '(S)-N-(4-hydroxyphenyl)-3-(6-(3-(morpholinomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzo[d][1,3]dioxol-5-yl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide', 'F3Q', 'BCL201 diHCl', 'BCL-201 diHCl', 'Servier 1 dihydrochloride', 'BCL-201 dihydrochloride', 'BLC201', 'CHEMBL3958369', 'SCHEMBL16411762', 'US9120791, Example 1', 'BLC-201', 'US9120791, Example 38', 'BDBM177786', 'EX-A4695', 'S 55746 [WHO-DD]', 'NSC820918', 's8759', 'AKOS040737352', 'NSC-820918', 'MS-31199', 'HY-117288', 'CS-0065115', 'S 055746', 'S-055746', 'S55746 (S 055746,BCL201)', '(S)-N-(4-hydroxyphenyl)-3-(6-(3-(morpholinomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzo[d][1,3]dioxol-5-yl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide dihydrochloride', 's55746', 'S55746', '1448584-12-0']	710.310435	4.001480000000003	both	mcebio	pluskal_mce_1D1_L22_id
FUGRWXRQJGJIER-UHFFFAOYSA-N	FUGRWXRQJGJIER	NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1	NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1	CDK2 inhibitor 73	"['CDK2 inhibitor 73', '2079895-42-2', 'CDK2-IN-4', 'CDK2-IN-73', ""4-((6-([1,1'-Biphenyl]-3-yl)-7H-purin-2-yl)amino)benzenesulfonamide"", 'CHEMBL4070391', '4-[[6-(3-Phenylphenyl)-7~{h}-Purin-2-Yl]amino]benzenesulfonamide', ""4-[(6-{[1,1'-biphenyl]-3-yl}-7H-purin-2-yl)amino]benzenesulfonamide"", 'SCHEMBL23683097', 'BCP32769', 'EX-A4605', 'BDBM50235334', 'MFCD32174273', 'AKOS040741526', 'CDK2-IN-73 (CDK2-IN-4)', 'BS-46706', 'SY274507', 'HY-117535', 'CS-0066401', 'S0273', 'D81073', '4-[[6-(3-Biphenylyl)-9H-purin-2-yl]amino]benzenesulfonamide', '4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide', 'CDK2-IN-73; CDK2 IN 73; CDK2IN73; CDK2 inhibitor-73;CDK2-IN-4', '72L', 'CDK2 inhibitor 73', 'CDK2-IN-4', '2079895-42-2']"	442.121195	2.0202100000000005	both	mcebio	pluskal_mce_1D1_L22_id
SGJNQVTUYXCBKH-HNQUOIGGSA-N	SGJNQVTUYXCBKH	O=c1cc(O)cc(C=Cc2cc(O)c(O)cc2)o1	O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1	hispidin	['hispidin', '555-55-5', '6-(3,4-dihydroxystyrl)-4-hydroxy-2-pyrone', 'Isohispidine', '6-(3,4-Dihydroxystyryl)-4-hydroxy-2-pyrone', 'CHEBI:36332', '6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-2H-pyran-2-one', '(E)-6-(3,4-dihydroxystyryl)-4-hydroxy-2H-pyran-2-one', 'SSJ18CG55E', '6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one', 'Hispidine', '2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxypyran-4-one', 'UNII-SSJ18CG55E', '2-((E)-2-(3,4-DIHYDROXYPHENYL)ETHENYL)-6-HYDROXYPYRAN-4-ONE', 'Lopac0_000634', 'SCHEMBL246649', 'CHEMBL1224512', 'SCHEMBL12305090', 'SCHEMBL16506390', 'CHEBI:131178', 'CHEBI:204209', 'DTXSID401017256', 'HMS3261P10', '2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-4-pyranone', '6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one', 'EX-A4157', 'Tox21_500634', 'BDBM50498538', 'Hispidin, solid, >=98% (HPLC)', 'HSCI1_000157', 'MFCD01866972', 'MFCD22199534', 'AKOS015896249', 'AKOS030537191', 'CCG-204722', 'LP00634', 'SDCCGSBI-0050615.P002', 'SMP2_000346', 'NCGC00094001-01', 'NCGC00094001-02', 'NCGC00094001-03', 'NCGC00094001-05', 'NCGC00261319-01', 'AC-32905', 'AS-56037', 'HY-100618', 'CS-0019791', 'EU-0100634', 'H1661', 'H 5257', 'A830701', 'SR-01000075911', 'Q5772902', 'SR-01000075911-1', 'BRD-K07325606-001-02-3', '2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-6-hydroxy-pyran-4-one', '6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-pyran-2-one', '2H-Pyran-2-one, 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-', 'iso-Hispidin', '2-[2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-4h-pyran-4-one', 'hispidin', 'Hispidin', '555-55-5']	246.052823	1.33024	both	mcebio	pluskal_mce_1D1_L22_id
XYIPYISRNJUPBA-UHFFFAOYSA-N	XYIPYISRNJUPBA	COC1(c2cc(OP(=O)(O)O)ccc2)OOC12C1CC3CC(C1)CC2C3	COC1(c2cc(OP(=O)(O)O)ccc2)OOC12C1CC3CC(C1)CC2C3	AMPPD	"['AMPPD', '122341-56-4', ""3-(4'-Methoxyspiro[adamantane-2,3'-[1,2]dioxetan]-4'-yl)phenyl dihydrogen phosphate"", ""3-(2'-Spiroadamantane)-4-methoxy-4-(3''-phosphoryloxy)phenyl-1,2-dioxetane"", ""[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] dihydrogen phosphate"", ""Phenol, 3-(4-methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)-, 1-(dihydrogen phosphate)"", 'Ppd-substrate', ""3-{3'-METHOXYSPIRO[ADAMANTANE-2,2'-[1,4]DIOXETAN]-3'-YL}PHENOXYPHOSPHONIC ACID"", ""3-(4-Methoxyspiro(1,2-dioxetane-3,2'-tricyclo(3.3.1.1(3,7))decan)-4-yl)phenyl phosphate"", ""4-Methoxy-4-(3-phosphatephenyl)spiro(1,2-dioxetane)-3,2'-adamantane"", 'SCHEMBL1425353', 'DTXSID20924138', 'BCP07635', 'EX-A2648', 'AM9716', 'MFCD08704558', 'AKOS015896576', 'AKOS025311572', 'AC-24644', 'AS-74829', 'HY-15906', 'S-7600', 'S-7601', 'A804879', '3-(2-Spiroadamantane)-4-methoxy-4-(3-phosphoryloxy)phenyl-1,2-dioxetane', ""(3-{3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetan]-3'-yl}phenoxy)phosphonic acid"", ""3-(4'-Methoxyspiro[adamantane-2,3'-[1,2]dioxetan]-4'-yl)phenyl dihydrogen"", ""3-(4\\'-Methoxyspiro[adamantane-2,3\\'-[1,2]dioxetan]-4\\'-yl)phenyl dihydrogen phosphate"", ""3-((1r,3r,5r,7r)-4'-methoxyspiro[adamantane-2,3'-[1,2]dioxetan]-4'-yl)phenyl dihydrogen phosphate"", ""3-(4-Methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.1~3,7~]decan]-4-yl)phenyl dihydrogen phosphate"", ""Phenol, 3-(4-methoxyspiro(1,2-dioxetane-3,2'-tricyclo(3.3.1.1(3,7))decan)-4-yl)-, dihydrogen phosphate"", 'Lumigen PPD', 'Lumi-Phos Plus', 'FT-0660583', 'Lumi-Phos Plus; Lumigen PPD; PPD', 'AMPPD', 'AMPPD', '122341-56-4']"	382.11814	2.5968800000000005	negative	mcebio	pluskal_mce_1D1_L22_id
ACSIXWWBWUQEHA-UHFFFAOYSA-N	ACSIXWWBWUQEHA	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	Clodronic Acid	['Clodronic Acid', 'Clodronate', '10596-23-3', '(Dichloromethylene)diphosphonic acid', 'Clodronsaeure', 'Acido clodronico', 'Dichloromethylidene diphosphonate', 'Acide clodronique', '[dichloro(phosphono)methyl]phosphonic acid', 'Acidum clodronicum', 'Phosphonic acid, (dichloromethylene)bis-', 'Bonefos', '(Dichloromethylene)bisphosphonic acid', 'dichloromethylenediphosphonic acid', '(Dichloro-phosphono-methyl)-phosphonic acid', 'dichloromethylene-1,1-diphosphonic acid', 'dichloromethylene-1,1-bisphosphonic acid', '(dichloromethanediyl)bis(phosphonic acid)', 'CHEMBL12318', 'CHEBI:110423', 'MFCD00867075', '(dichloromethylene)bis(phosphonic acid)', 'Dichloromethanediphosphonic acid', '0813BZ6866', 'Methanedichlorodiphosphonic acid', 'Acide clodronique [INN-French]', 'Acido clodronico [INN-Spanish]', 'Acidum clodronicum [INN-Latin]', 'Dichlormethylen-bis(phosphonsaeure)', '(Lip-C)', 'EINECS 234-212-1', 'Methanedichlorodiphosphonate', 'CH4Cl2O6P2', 'BRN 1876367', 'Clodronic acid (USAN/INN)', 'clodronic-acid', 'Clodronic acid [USAN:INN:BAN]', 'Liposomes containing clodronic acid', 'UNII-0813BZ6866', 'Phosphonic acid, (dichloromethylene)di-', 'bisphosphonate clodronate', '2-o-Tolylaminopropionicacid', 'CLODRONIC ACID [MI]', 'Lopac0_000398', 'SCHEMBL18982', 'CLODRONIC ACID [INN]', 'CLODRONIC ACID [USAN]', 'GTPL9605', 'CLODRONIC ACID [MART.]', 'CLODRONIC ACID [WHO-DD]', 'DTXSID8046959', 'dichloromethylenebisphosphonic acid', 'ACSIXWWBWUQEHA-UHFFFAOYSA-N', 'dichloromethylene diphosphonic acid', 'HMS2089N14', 'dichloromethylene bisphosphonic acid', 'AMY15534', 'CLODRONIC ACID [GREEN BOOK]', 'HY-B0657', 'BDBM50216172', 'HSCI1_000244', 'AKOS016013957', 'DB00720', '(dichloro-phosphonomethyl)phosphonic acid', 'SY047909', 'CS-0009576', 'FT-0603207', 'NS00004741', 'D03545', 'H11492', 'AB01275478-01', 'A922145', 'Q2341200', 'BRD-K72542090-236-01-0', 'DB-040669', '88416-50-6', 'Clodronate (disodium tetrahydrate)', 'Disodium clodronate tetrahydrate', 'CLODRONATE DISODIUM', 'clodronate disodium tetrahydrate', 'Clodronic acid disodium tetrahydrate', 'Clodronate disodium [USAN]', 'Clodronic acid disodium salt tetrahydrate', 'Zk-00091106', 'ZK 00091106', 'Phosphonic acid, (dichloromethylene)bis-, disodium salt, tetrahydrate', 'Clastoban', '(Dichloromethylene)bisphosphonate disodium tetrahydrate', 'N030400H8J', 'Bonefos (TN)', 'Clodronate disodium (USAN)', 'disodium;[dichloro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;tetrahydrate', 'Sodium clodronate hydrate', 'Sodium clodronate hydrate (JAN)', 'SODIUM CLODRONATE HYDRATE [JAN]', 'UNII-N030400H8J', 'clodronate tetrahydrate', 'CHEBI:59587', 'DTXSID40237035', 'MFCD02940846', 'AKOS024278941', 'AKOS025401591', 'CCG-268171', 'AC-22573', 'CLODRONIC ACID DISODIUM SALT [MI]', 'D03544', 'D90258', 'CLODRONATE DISODIUM TETRAHYDRATE [EP IMPURITY]', 'CLODRONATE DISODIUM TETRAHYDRATE [EP MONOGRAPH]', 'disodium (dichloromethylene)disphosphonate tetrahydrate', 'Q27126794', 'sodium dichloromethylenebis(hydrogenphosphonate) tetrahydrate', 'disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]--water (1/4)', 'Clodronic Acid', 'Clodronate (disodium tetrahydrate)', '88416-50-6']	243.886016	0.4307000000000003	missing	mcebio	pluskal_mce_1D1_L22_id
BXNRVJLIEMQDOL-UHFFFAOYSA-N	BXNRVJLIEMQDOL	Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1c(F)cc(C#N)cc1	Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1c(F)cc(C#N)cc1	FGTI-2734	['FGTI-2734', '1247018-19-4', 'N-(2-((4-cyano-2-fluorophenyl)((1-methyl-1H-imidazol-5-yl)methyl)amino)ethyl)-N-(cyclohexylmethyl)pyridine-2-sulfonamide', 'CHEMBL1258350', 'N-[2-[4-cyano-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)pyridine-2-sulfonamide', 'SCHEMBL463380', 'BXNRVJLIEMQDOL-UHFFFAOYSA-N', 'GLXC-26397', 'EX-A7763', 'BDBM50327998', 'AKOS040733160', 'MS-29481', 'HY-128350', 'CS-0099052', 'FGTI-2734 (mesylate)', 'HY-128350A', 'MS-30674', 'CS-0101453', 'FGTI-2734 mesylate (1247018-19-4 free base)', '2702297-24-1', 'FGTI-2734', 'FGTI-2734 (mesylate)', None]	510.221323	3.5056400000000014	both	mcebio	pluskal_mce_1D1_L22_id
TZTRUHFXPVXWRD-QTQZEZTPSA-N	TZTRUHFXPVXWRD	CCOc1c(C#Cc2cn(C3OC(CNS(N)(=O)=O)C(O)C3O)c3ncnc(N)c23)c(F)ccc1	CCOc1c(C#Cc2cn([C@@H]3O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c(F)ccc1	TAS4464	['TAS4464', '1848959-10-3', '7-[5-[(aminosulfonyl)amino]-5-deoxy-beta-D-ribofuranosyl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine', '7-[5-[(Aminosulfonyl)amino]-5-deoxy-|A-D-ribofuranosyl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-Pyrrolo[2,3-d]pyrimidin-4-aminesyl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-Pyrrolo[2,3-d]pyrimidin-4-amine', 'CHEMBL5175806', 'SCHEMBL18297434', 'BDBM320991', 'EX-A4922', 'US10174040, Example 55', 'AKOS040739964', 'AC-36899', 'MS-29411', 'HY-128586', 'CS-0095952', 'EN300-22987979', '4-Amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]tetrahydrofuran-2-yl]-5-[2-(2-ethoxy-6-fluoro-phenyl)ethynyl]pyrrolo[2,3-d]pyrimidine', 'N-{[(2R,3S,4R,5R)-5-{4-amino-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}aminosulfonamide', '1848959-11-4', 'TAS4464 (hydrochloride)', 'SCHEMBL18297575', 'HY-128586A', 'MS-29991', 'CS-0095953', 'Z4119397720', '4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine;hydrochloride', 'TAS4464', 'TAS4464 (hydrochloride)', '1848959-11-4']	506.138382	-2.0174599999999963	both	mcebio	pluskal_mce_1D1_L22_id
PIBARDGJJAGJAJ-NQIIRXRSSA-N	PIBARDGJJAGJAJ	CC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(Br)ccc2)c2c1cc(-c1cnc(C)nc1)cc2	CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2)c2c1cc(-c1cnc(C)nc1)cc2	Danicopan	['Danicopan', '1903768-17-1', 'ACH-4471', 'Danicopan free base', 'Danicopan [USAN]', 'ACH-0144471', '(2S,4R)-1-(2-(3-Acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide', 'JM8C1SFX0U', '(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide', 'DANICOPAN [INN]', 'DANICOPAN [JAN]', 'Danicopan (USAN/INN)', 'UNII-JM8C1SFX0U', 'ACH-4471; Danicopan', 'DANICOPAN [WHO-DD]', 'CHEMBL4250860', 'SCHEMBL17024981', 'GTPL11988', 'ACH4471', 'BDBM354268', 'EX-A3068', 'ACH-4471ACH-4471', 'MFCD32669786', 'WHO 10610', 'AKOS040759432', 'DB15401', 'US9796741, cmp No. 165', 'AC-36375', 'MS-30411', 'HY-117930', 'CS-0068562', 'D11641', 'D81423', 'A935242', '(2S,?4R)?-?1-?{[3-?acetyl-?5-?(2-?methylpyrimidin-?5-?yl)?-?1H-?indazol-?1-?yl]?acetyl}?-?N-?(6-?bromopyridin-?2-?yl)?-?4-?fluoropyrrolidine-?2-?carboxamide', '(2S,4R)-1-(2-(3-acetyl- 5-(2-methylpyrimidin- 5-yl)-1H-indazol-1- yl)acetyl)-N-(6- bromopyridin-2-yl)-4- fluoropyrrolidine-2- carboxamide', 'Danicopan', 'Danicopan', '1903768-17-1']	579.102978	2.4410500000000006	both	mcebio	pluskal_mce_1D1_L23_id
AZPDJGLJPDRCDQ-UHFFFAOYSA-N	AZPDJGLJPDRCDQ	O=C(Nc1cc2c(cc1)[nH]nc2-c1cc2c(cc1)[nH]cc2)c1c(Cl)cccc1Cl	O=C(Nc1cc2c(cc1)[nH]nc2-c1cc2c(cc1)[nH]cc2)c1c(Cl)cccc1Cl	MD2-TLR4-IN-1	['MD2-TLR4-IN-1', '2249801-12-3', '2,6-dichloro-N-[3-(1H-indol-5-yl)-1H-indazol-5-yl]benzamide', 'N-(3-(1H-Indol-5-yl)-1H-indazol-5-yl)-2,6-dichlorobenzamide', 'CHEMBL4517719', 'BCP32678', 'EX-A3443', 'ZPD80112', 'BDBM50501804', 'AKOS040759221', 'MS-27394', 'HY-128598', 'CS-0096014', 'D81315', 'MD2-TLR4-IN-1', 'MD2-TLR4-IN-1', '2249801-12-3']	420.054466	4.5981200000000015	both	mcebio	pluskal_mce_1D1_L23_id
RSLFQCNAOMQAIH-WJDWOHSUSA-N	RSLFQCNAOMQAIH	O=C(O)c1c(Cl)ccc(N2N=C(C(F)(F)F)C(=Cc3ccc(-c4ccccc4)o3)C2=O)c1	O=C(O)c1c(Cl)ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)c1	EN460	['EN460', '496807-64-8', 'CHEMBL4303182', '(Z)-2-Chloro-5-(5-oxo-4-((5-phenylfuran-2-yl)methylene)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid', '2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid', '2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid', 'ERO1 Inhibitor II', 'HMS1545O06', 'WUA80764', 'BDBM50505175', 'STL432002', 'AKOS000112780', 'AKOS040741696', 'HY-12837', 'MS-28463', 'F85177', '2-Chloro-5-(5-oxo-4-((5-phenylfuran-2-yl)methylene)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid', '2-Chloro-5-(5-oxo-4-((5-phenylfuran-2-yl)methylene)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl)benzoicacid', 'EN-460', 'EN460', 'EN460', '496807-64-8']	460.043769	4.776650000000004	missing	mcebio	pluskal_mce_1D1_L23_id
DXYIOARJXVTYJW-UHFFFAOYSA-N	DXYIOARJXVTYJW	Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cc(F)ccc1	Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cc(F)ccc1	Mutant IDH1-IN-1	['Mutant IDH1-IN-1', '1355326-21-4', 'IDH1-IN-1', '2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide', 'MutantIDH1-IN-1', 'SCHEMBL15118896', 'BCP13615', 'EX-A2197', 'AKOS026750325', 'AKOS032960453', 'CS-3552', 'NCGC00390604-01', 'HY-12475', 'MS-29257', '2-[2-(1,3-BENZODIAZOL-1-YL)-N-(3-FLUOROPHENYL)ACETAMIDO]-N-CYCLOHEXYL-2-(2-METHYLPHENYL)ACETAMIDE', '2-[2-(1H-1,3-benzodiazol-1-yl)-N-(3-fluorophenyl)acetamido]-N-cyclohexyl-2-(2-methylphenyl)acetamide', 'N-[2-(Cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1H-benzimidazole-1-acetamide', 'Mutant IDH1-IN-1', 'Mutant IDH1-IN-1', '1355326-21-4']	498.243104	4.788770000000005	both	mcebio	pluskal_mce_1D1_L23_id
PKXWXXPNHIWQHW-RCBQFDQVSA-N	PKXWXXPNHIWQHW	CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21	CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21	Semagacestat	['Semagacestat', '425386-60-3', 'LY450139', 'Semagacestat (LY450139)', 'LY-450139', 'LY 450139', '866488-53-1', '(S)-2-hydroxy-3-methyl-N-((S)-1-((S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ylamino)-1-oxopropan-2-yl)butanamide', '3YN0602W4W', '(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide', '(S)-2-Hydroxy-3-methyl-N-((S)-1-(((S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-yl)amino)-1-oxopropan-2-yl)butanamide', 'Butanamide, 2-hydroxy-3-methyl-N-((1S)-1-methyl-2-oxo-2-(((1S)-2,3,4,5-tetrahydro-3- methyl-2-oxo-1H-3-benzazepin-1-yl)amino)ethyl)-, (2S)-', 'Semagacestat [USAN]', 'Semagacestat [USAN:INN]', 'Semagacestat?', 'UNII-3YN0602W4W', 'SEMAGACESTAT [MI]', 'Semagacestat (USAN/INN)', 'SEMAGACESTAT [INN]', 'Semagacestat; LY450139', 'MLS006010180', 'SCHEMBL417581', 'SEMAGACESTAT [WHO-DD]', 'CHEMBL520733', 'GTPL6978', 'BDBM28944', 'DTXSID10235740', 'CHEBI:131158', 'PKXWXXPNHIWQHW-RCBQFDQVSA-N', 'BCPP000174', 'HMS3884G21', 'AMY36446', 'EX-A2257', 'MFCD09970409', 'NSC755982', 's1594', 'AKOS015924574', 'BCP9000888', 'CCG-268180', 'CS-0292', 'DB12463', 'EX-1762', 'NSC-755982', 'NCGC00346556-01', 'NCGC00346556-06', 'NCGC00346556-07', '(2S)-2-Hydroxy-3-methyl-N-[(2S)-1-{[(1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]amino}-1-oxopropan-2-yl]butanamid', 'AC-24396', 'AS-42018', 'HY-10009', 'SMR004701288', 'NS00069725', 'A25230', 'D09377', 'LY450139, >=98% (HPLC)', 'Q426010', 'J-501018', '(2S)-2-HYDROXY-3-METHYL-N-((2S)-1-(((1S)-3-METHYL-2-OXO-2,3,4,5-TETRAHYDRO-1H-3- BENZAZEPIN-1-YL)AMINO)-1-OXOPROPAN-2-YL)BUTANAMIDE', '(2S)-2-hydroxy-3-methyl-N-[(1S)-1-{[(1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]carbamoyl}ethyl]butanamide', '(2S)-2-hydroxy-3-methyl-N-[(1S)-1-{[(1S)-3-methyl-2-oxo-4,5-dihydro-1H-3-benzazepin-1-yl]carbamoyl}ethyl]butanamide', '(2S)-2-hydroxy-3-methyl-N-[(1S)-1-methyl-2-oxo-2-[[(1S)-2,3,4,5-tetrahydro-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]ethyl]-butanamide', '(2S)-2-Hydroxy-3-methyl-N-[(1S)-1-methyl-2-oxo-2-[[(1S)-2,3,4,5-tetrahydro-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]ethyl]butanamid e', '(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(1S)-3-methyl-2-oxo-4,5-dihydro-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]butanamide', '(N)-((S)-2-HYDROXY-3-METHYL-BUTYRYL)-1-(L-ALANINYL)-(S)-1-AMINO-3-METHYL-2,3,4,5- TETRAHYDRO-1H-3-BENZAZEPIN-2-ONE', '(N)-((S)-2-Hydroxy-3-methyl-butyryl)-1-(L-alaninyl)-(S)-1-amino-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one', 'BUTANAMIDE, 2-HYDROXY-3-METHYL-N-((1S)-1-METHYL-2-OXO-2-(((1S)-2,3,4,5-TETRAHYDRO-3-METHYL-2-OXO-1H-3-BENZAZEPIN-1-YL)AMINO)ETHYL)-, (2S)-', 'ESF', 'N(SUP 2)-((2S)-2-HYDROXY-3-METHYLBUTANOYL)-N(SUP 1)-((1S)-3-METHYL-2-OXO-2,3,4,5-TETRAHYDRO-1H-3- BENZAZEPIN-1-YL)-L-ALANINAMIDE', 'N2-((2S)-2-(3,5-Difluorophenyl)-2-hydroxyethanoyl)-N1-((7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo(b,d)azepin-7-yl)-L-laninamide', 'N2-((2S)-2-Hydroxy-3-methylbutanoyl)-N1-((1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl)-L-alaninamide', 'Semagacestat;(S)-2-hydroxy-3-methyl-N-((S)-1-((S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ylamino)-1-oxopropan-2-yl)butanamide', '(2S)-2-hydroxy-3-methyl-N-[(1S)-1-methyl-2-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-2-oxo-ethyl]butanamide', '(2S)-2-HYDROXY-3-METHYL-N-[(1S)-1-METHYL-2-OXO-2-[[(1S)-2,3,4,5-TETRAHYDRO-3-METHYL-2-OXO-1H-3-BENZAZEPIN-1-YL]AMINO]ETHYL]BUTANAMIDE', 'L-450139', 'Semagacestat', 'Semagacestat', '425386-60-3']	361.200156	0.2705800000000007	positive	mcebio	pluskal_mce_1D1_L23_id
OLCWFLWEHWLBTO-HSZRJFAPSA-N	OLCWFLWEHWLBTO	N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2	N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2	BMS-214662	['BMS-214662', '195987-41-8', 'BMS 214662', 'BMS214662', '(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile', 'CHEMBL351706', 'L2U9GFD244', '(R)-1-((1H-imidazol-5-yl)methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile', '3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFONYL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONITRILE', '(R)-2,3,4,5-Tetrahydro-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-(2-thienylsulfonyl)-1H-1,4-benzodiazepine-7-carbonitrile', '7-cyano-2,3,4,5-tetrahydro-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-(2-thienylsulfonyl)-1H-1,4-benzodiazepine', 'UNII-L2U9GFD244', 'OLCWFLWEHWLBTO-HSZRJFAPSA-N', 'BMV', 'SCHEMBL94663', 'GTPL8026', 'DTXSID20173260', 'CHEBI:167655', 'BCP24307', 'VHA98741', 'BDBM50092365', 'BMS 214662 [WHO-DD]', 'AKOS040732621', 'CS-6471', 'DB12234', 'HY-16111', 'MS-29107', 'NS00069582', 'Q27075336', '(3R)-1-(3H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile', '(3R)-3-benzyl-1-(1H-imidazol-4-ylmethyl)-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile', '(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile', '(R)-2,3,4,5-tetrahydro-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-(2-thienyisulfonyl)-1H-1,4-benzodiazepine-7-carbonitile', '(R)-3-Benzyl-1-(1H-imidazol-4-ylmethyl)-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile', '(R)-3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile', '(r)-7-cyano-2,3,4,5-tetrahydro-1-(1h-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-(2-thienylsulfonyl)-1h-1,4-benzodiazepine', '1H-1,4-BENZODIAZEPINE-7-CARBONITRILE, 2,3,4,5-TETRAHYDRO-1-(1H-IMIDAZOL-4-YLMETHYL)-3-(PHENYLMETHYL)-4-(2-THIENYLSULFONYL)-, (3R)-', '1H-1,4-BENZODIAZEPINE-7-CARBONITRILE, 2,3,4,5-TETRAHYDRO-1-(1H-IMIDAZOL-4-YLMETHYL)-3-(PHENYLMETHYL)-4-(2-THIENYLSULFONYL)-, (R)-', '3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile', '(3R)-1-(4-Imidazolylmethyl)-3beta-benzyl-4-(2-thienylsulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile', 'BMS-214662', 'BMS-214662', '195987-41-8']	489.129317	3.4578200000000026	both	mcebio	pluskal_mce_1D1_L23_id
LNYKGELUODVSNS-UHFFFAOYSA-N	LNYKGELUODVSNS	COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1	COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1	914778-92-0	['914778-92-0', 'SCHEMBL2105915', 'SCHEMBL2105916', 'SCHEMBL2105918', 'SCHEMBL2105945', 'SCHEMBL2106562', 'SCHEMBL2106564', 'SCHEMBL4541440', 'CHEMBL3186023', 'CHEMBL4303412', 'NCGC00346467-01', 'TS-10647', 'VCH-916 free acid(1200133-34-1 free base)', '1200133-34-1', 'VCH-916', 'VCH916', 'potassium;5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate', 'CS-1224', 'DTXSID00677372', 'BCP02032', 'AKOS032947218', 'CID 46930992', 'HY-13465', 'potassium,5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate', 'FT-0748515', 'A25622', 'F84913', 'Potassium 5-(cyclohex-1-en-1-yl)-3-[(4-methoxycyclohexyl)(4-methylcyclohexane-1-carbonyl)amino]thiophene-2-carboxylate', 'potassium 5-cyclohexenyl-3-(N-((1r,4r)-4-methoxycyclohexyl)-4-methylcyclohexanecarboxamido)thiophene-2-carboxylate', '914778-92-0', 'VCH-916', '1200133-34-1']	459.24433	6.030570000000006	both	mcebio	pluskal_mce_1D1_L23_id
QZYYPQAYSFBKPW-UHFFFAOYSA-N	QZYYPQAYSFBKPW	FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1	FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1	132834-56-1	['132834-56-1', '1-(6-chloro-5-(trifluoromethyl)pyridin-2-yl)piperazine', 'ORG-12962', 'org 12962', '1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine', '1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine', 'piperazine, 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-', 'Org12962', '1-[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]-piperazine', 'TUK9RFW5YL', 'GTPL170', 'SCHEMBL906077', 'CHEMBL506999', 'BDBM85533', 'DTXSID70430870', 'Org 12,962', 'ORG12692', 'MFCD00892750', 'AKOS005073183', 'KD-0713', 'NCGC00370871-01', 'HY-118152', 'A2811', 'AM20050771', 'CS-0065306', 'FT-0703406', 'C72316', 'L003895', 'J-503456', 'Q7101734', '2-Chloro-3-(trifluoromethyl)-6-(1-piperazinyl)pyridine', 'Piperazine,1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-', 'DB-013730', '132834-56-1', 'Org-12962', '132834-56-1']	265.05936	1.7280799999999998	positive	mcebio	pluskal_mce_1D1_L23_id
BSMCAPRUBJMWDF-UHFFFAOYSA-N	BSMCAPRUBJMWDF	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1	Cobimetinib (racemate)	['Cobimetinib (racemate)', '934662-91-6', 'Cobimetinib racemate', 'XL-518 raceMate', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone', 'SCHEMBL1488831', 'CHEMBL4538425', 'DTXSID60679599', 'BCP05208', 'BCP20611', 'AKOS030527017', 'CS-1043', 'NCGC00485950-01', 'AC-30294', 'HY-13078', 'MS-29825', 'FT-0675877', 'FT-0675878', 'NS00097731', 'F84878', 'A922711', '[3,4-Difluoro-2-(2-fluoro-4-iodoanilino)phenyl][3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl]methanone', '1-[[3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl]carbonyl]-3-(piperidin-2-yl)azetidin-3-ol', 'GDC-0973 racemate;  GDC0973 racemate;  GDC 0973 racemate; Cobimetinib racemate;XL518 racemate;XL 518 racemate', 'GDC-0973 (racemate); XL518 (racemate)', 'Cobimetinib (racemate)', 'Cobimetinib (racemate)', '934662-91-6']	531.06306	2.9651700000000005	both	mcebio	pluskal_mce_1D1_L23_id
LTGLGIQQZXSLLF-UHFFFAOYSA-N	LTGLGIQQZXSLLF	Oc1c2ncccc2c(COCc2ccccc2)cc1CN1CCCC1	Oc1c2ncccc2c(COCc2ccccc2)cc1CN1CCCC1	383392-66-3	['383392-66-3', 'UC-112', 'UC 112', '5-((benzyloxy)methyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol', 'MLS002276469', 'SMR001318010', '5-[(Phenylmethoxy)methyl]-7-(1-pyrrolidinylmethyl)-8-quinolinol', '5-(phenylmethoxymethyl)-7-(1-pyrrolidinylmethyl)-8-quinolinol', '5-[(Benzyloxy)methyl]-7-(1-pyrrolidinylmethyl)-8-quinolinol', 'SR-01000082650', '5-((Benzyloxy)methyl)-7-(1-pyrrolidinylmethyl)-8-quinolinol', '5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol', 'Oprea1_608159', 'CHEMBL1527537', 'SCHEMBL18472986', 'CHEBI:93299', 'HMS2221P16', 'CCG-20605', 'NSC782181', 'AKOS024458546', 'CS-4227', 'NSC-782181', 'NCGC00183371-01', 'HY-12842', 'MS-25374', 'EU-0045328', 'F85180', 'A912907', 'SR-01000082650-1', 'SR-01000082650-3', 'Q27165011', 'F0919-2432', '383392-66-3', 'UC-112', '383392-66-3']	348.183778	3.198040000000001	positive	mcebio	pluskal_mce_1D1_L23_id
YNMUTYLWSRFTPX-QWRGUYRKSA-N	YNMUTYLWSRFTPX	CCC(C)C(N)C(=O)NCCN1CCOCC1	CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1	(2S,3S)-2-Amino-3-methyl-N-(2-morpholinoethyl)pentanamide	['(2S,3S)-2-Amino-3-methyl-N-(2-morpholinoethyl)pentanamide', 'LM11A-31', '102562-74-3', 'N-[2-(Morpholin-4-yl)ethyl]-L-isoleucinamide', '(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide', '1243259-19-9', '(2S,3S)-2-Amino-3-methyl-N-[2-(4-morpholinyl)ethyl]pentanamide Hydrochloride', 'Y9GUF3B7Q7', 'SCHEMBL1723692', 'DTXSID50595097', 'YNMUTYLWSRFTPX-QWRGUYRKSA-N', 'LM-11A-31', 'BS-51733', 'F74058', '(2s,3s)-2-amino-3-methyl-N-(2-morpholinoethyl) pentanamide', '(2S,3S)-2-amino-3-methyl-N-(2-morpholinoethyl)-pentanamide', 'Pentanamide, 2-amino-3-methyl-N-[2-(4-morpholinyl)ethyl]-, (2S,3S)-', 'LM11A-31 (dihydrochloride)', 'LM11A 31 dihydrochloride', 'Pentanamide, 2-amino-3-methyl-N-[2-(4-morpholinyl)ethyl]-, hydrochloride (1:2), (2S,3S)-', '(2S,3S)-2-Amino-3-methyl-N-(2-morpholinoethyl)pentanamide Dihydrochloride', 'LM11A-31 2HCl', 'SCHEMBL19064539', 'EX-A4496', 'AC9823', 'AKOS025142042', 'AS-16801', 'HY-110155', 'CS-0033016', '(2S,3S)-2-Amino-3-methyl-N-[2-(4-morpholinyl)ethyl]pentanamide dihydrochloride', '(2S,3S)-2-Amino-3-methyl-N-(2-morpholinoethyl)pentanamide', 'LM11A-31 (dihydrochloride)', '1243259-19-9']	243.194677	-0.1917999999999979	positive	mcebio	pluskal_mce_1D1_L24_id
HTQBXNHDCUEHJF-XWLPCZSASA-N	HTQBXNHDCUEHJF	CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(N)=O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O	Exenatide free base	['Exenatide free base', 'AC-2993LAR', 'ITCA-650', 'AC-2993A', 'DA-3091', 'AC-002993', 'LY-2148568', '141758-74-9', 'Exendin-4', 'Exenatide', 'Byetta', 'Bydureon', 'Exendin 4', 'AC 2993', 'Bydureon Pen', 'ITCA 650', 'AC2993A', 'UNII-9P1872D4OL', 'HSDB 7789', 'Exenatide [USAN:INN:BAN:JAN]', 'PT302', 'AC 2993A', 'AC002993', 'C184H282N50O60S', 'DA 3091', 'Exenatide; Exendin-4', 'LY 2148568', 'SCHEMBL14634818', '(Ser-39 = C-terminal amide)', '9P1872D4OL', 'HB3157', 'AKOS015994651', 'HS-2012', 'HGEGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGAPPPS', 'Y-100006', 'Exendin 3 (Heloderma horridum), 2-glycine-3-L-glutamic acid-', 'Exenatide free base', 'Exendin-4', '141758-74-9']	4184.027307	-21.251590000000327	missing	mcebio	pluskal_mce_1D1_L24_id
VFSUUTYAEQOIMW-UHFFFAOYSA-N	VFSUUTYAEQOIMW	CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2)C(=O)c2c(Cl)c3ccccc3s2)CC1	CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2)C(=O)c2c(Cl)c3ccccc3s2)CC1	912545-86-9	['912545-86-9', 'SAG', 'smoothened agonist', 'sag (smo-agonist)', 'Sag (smo agonist)', 'SAG (Smo agonist) free base', '(Rac)-SAG', 'SAG dihydrochloride', '4XN97SZK4J', 'Sag (cyclopamine antagonist)', '3-chloro-N-((1r,4r)-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide', 'CHEMBL1221983', 'CHEMBL2160033', '912545-86-9 (free base)', '3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide', '364590-63-6', '3-Chloro-N-(trans-4-(methylamino)cyclohexyl)-N-((3-(4-pyridinyl)phenyl)methyl)benzo(b)thiophene-2-carboxamide', '3-Chloro-N-(trans-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide', '3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide', 'Benzo(b)thiophene-2-carboxamide, 3-chloro-N-(trans-4-(methylamino)cyclohexyl)-N-((3-(4-pyridinyl)phenyl)methyl)-', 'N-(3-(Pyridin-4yl)benzyl)-3-chloro-N-(4-(trans-methylamino)cyclohexyl)benzo[b] thiophene-2-carboxamide', '3-Chloro-N-(4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide', 'Smoothened Agonist (SAG)', 'C28H28ClN3OS', 'SAG free base', '912545-86-9(free base)', 'V0S', '3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide', 'SMO agonist (SAG)', 'UNII-4XN97SZK4J', 'SAG1.3', 'SCHEMBL8437026', 'SCHEMBL10029769', 'SCHEMBL14707297', 'GTPL10327', 'DTXSID80415294', 'EX-A569', 'CHEBI:138438', 'BCP14694', 'Smoothened Agonist (SAG) free base', 'BDBM50393847', 'BDBM50393851', 'HB3107', 'HY-12848A', 'MFCD22581513', 'AKOS025142011', 'AKOS026750207', 'SAG dihydrochloride, >=98% (HPLC)', 'compound 22 [PMID: 12391318]', 'NCGC00347954-01', 'NCGC00384168-03', 'AC-33071', 'AS-35219', 'HY-12848', 'CS-0062652', 'FT-0674498', 'Q15410188', '3-chloro-N-[4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide', '3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide dihydrochloride', '3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide', 'DA-40627', 'N-[4-(Methylamino)cyclohexyl]-N-[3-(4-pyridyl)benzyl]-3-chlorobenzo[b]thiophene-2-carboxamide', '912545-86-9', 'SAG', '912545-86-9']	489.164161	5.871840000000005	positive	mcebio	pluskal_mce_1D1_L24_id
GUWOSEVHCSNYFK-UHFFFAOYSA-N	GUWOSEVHCSNYFK	O=C(CC1CC(c2c(F)cc(F)cc2)=NO1)N1CCOCC1	O=C(CC1CC(c2c(F)cc(F)cc2)=NO1)N1CCOCC1	cpsi-1306	['cpsi-1306', '1309793-47-2', '(+/-)-CPSI 1306', '2-[3-(3-(2,4-Difluorophenyl)-4,5-dihydro-5-isoxazolyl]-1-(4-morpholinyl)ethanone', '( inverted exclamation markA)-CPSI-1306', '2-(3-(2,4-Difluorophenyl)-4,5-dihydroisoxazol-5-yl)-1-morpholinoethan-1-one', '2-[3-(2,4-Difluoro-phenyl)-4,5-dihydro-isoxazol-5-yl]-1-morpholin-4-yl-ethanone', 'SCHEMBL1932105', 'CHEMBL4303715', 'AKOS024458140', 'NCGC00379118-01', 'AS-84218', 'HY-110095', 'CS-0032948', 'E78765', '2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-morpholin-4-ylethanone', '(±)-CPSI-1306', 'cpsi-1306', '(±)-CPSI-1306', '1309793-47-2']	310.112899	1.65199	positive	mcebio	pluskal_mce_1D1_L24_id
KQJSQWZMSAGSHN-JJWQIEBTSA-N	KQJSQWZMSAGSHN	CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C	CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C	celastrol	['celastrol', '34157-83-0', 'Tripterin', 'Tripterine', '(2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid', 'NSC70931', '(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid', 'Celastrol, Celastrus scandens', 'CHEBI:63959', '34157-83-0 (castrol)', 'L8GG98663L', 'MFCD03424073', 'NSC-70931', 'D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, (20alpha)-', '24,25,26-Trinoroleana-1(10),3,5,7-tetraen-29-oic acid,3-hydroxy-9,13-dimethyl-2-oxo-, (9b,13a,14b,20a)-', '3-hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid', 'C29H38O4', 'SR-05000002679', 'MLS002701906', 'NSC 70931', 'UNII-L8GG98663L', 'Spectrum_000335', 'CELASTROL [MI]', 'Spectrum2_000150', 'Spectrum3_000233', 'Spectrum4_001966', 'Spectrum5_000805', 'SCHEMBL14954', 'BSPBio_001905', 'KBioGR_002436', 'KBioSS_000815', 'SPECTRUM201664', 'MLS006011086', 'DivK1c_000718', 'SPBio_000260', '11-alpha-hydroxyandrostenedione', 'DTXSID2040993', 'GTPL10386', 'KBio1_000718', 'KBio2_000815', 'KBio2_003383', 'KBio2_005951', 'KBio3_001405', 'KQJSQWZMSAGSHN-JJWQIEBTSA-N', 'NINDS_000718', 'BDBM205457', 'HMS1923A13', 'HMS3649E12', 'HMS3884G09', '10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid', 'BCP07973', 'EX-A7823', 'CCG-39919', 'HB4605', 's1290', 'Celastrol, >=98% (HPLC), solid', 'AKOS025311497', 'AC-6031', 'compound 2 [PMID: 28621943]', 'CS-0409', 'GS-6082', 'IDI1_000718', 'NCGC00178913-01', 'NCGC00178913-02', 'NCGC00178913-04', 'NCGC00178913-05', 'NCGC00178913-14', 'HY-13067', 'NCI60_038570', 'SMR004702874', '1ST157285', 'C2737', 'H10498', 'A822102', 'Q-100413', 'Q5057534', 'SR-05000002679-1', 'SR-05000002679-3', 'SR-05000002679-4', '(20alpha)-3-hydroxy-2-oxo-D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oate', '(20alpha)-3-hydroxy-2-oxo-D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid', '24-NOR-D:A-FRIEDOOLEANA-1(10),3,5,7-TETRAEN-29-OIC ACID, 3-HYDROXY-2-OXO-', '(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylicacid', '(2R,4aS,6aS,12bR,14aS,14bR)-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-2-picenecarboxylic acid', '(9?,13?,14?,20?)-3-Hydroxy-9,13-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid', '1,2,3,4,4a,5,6,6a, 11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b, 14a-hexamethyl-11-oxo-2-Picenecarboxylic acid', '10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-picene-2-carboxylic acid', '2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, (2R,4aS,6aS,12bR,14aS,14bR)-', '2-Picenecarboxylic acid,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-', '24,25,26-TRINOROLEANA-1(10),3,5,7-TETRAEN-29-OIC ACID, 3-HYDROXY-9,13-DIMETHYL-2-OXO-, (9.BETA.,13.ALPHA.,14.BETA.,20.ALPHA.)-', '3-Hydroxy-9.beta.,13.alpha.-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid', 'celastrol', 'Tripterin', '34157-83-0']	450.27701	6.697700000000006	both	mcebio	pluskal_mce_1D1_L24_id
WNEILUNVMHVMPH-UHFFFAOYSA-N	WNEILUNVMHVMPH	COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1	COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1	BAY1217389	['BAY1217389', '1554458-53-5', 'BAY-1217389', 'Bay 1217389', 'Benzamide, N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-', 'M964LB1114', 'N-Cyclopropyl-4-(6-(2,3-difluoro-4-methoxyphenoxy)-8-((3,3,3-trifluoropropyl)amino)imidazo[1,2-b]pyridazin-3-yl)-2-methylbenzamide', 'N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide', 'Benzamide, N-cyclopropyl-4-(6-(2,3-difluoro-4-methoxyphenoxy)-8-((3,3,3-trifluoropropyl)amino)imidazo(1,2-b)pyridazin-3-yl)-2-methyl-', 'WNEILUNVMHVMPH-UHFFFAOYSA-N', 'N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide', 'CHEMBL4456085', 'SCHEMBL15555839', 'UNII-M964LB1114', 'GTPL12705', 'EX-A948', 'BDBM258444', 'BCP17401', 'MFCD30502614', 'NSC787026', 's8215', 'AKOS032944938', 'CCG-265387', 'CS-6182', 'NSC-787026', 'compound 35 [PMID: 31121430]', 'AC-36064', 'HY-12859', 'MS-30193', 'FT-0700219', 'US9512130, 2', 'J-690208', '1-(6-Isoquinolinyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]urea', 'BAY1217389', 'BAY1217389', '1554458-53-5']	561.179931	3.568830000000002	both	mcebio	pluskal_mce_1D1_L24_id
USUZGMWDZDXMDG-CYBMUJFWSA-N	USUZGMWDZDXMDG	N#Cc1cc(F)c(C2CCc3cncn32)cc1	N#Cc1cc(F)c([C@H]2CCc3cncn32)cc1	osilodrostat	['osilodrostat', 'LCI699', '928134-65-0', '(+)-Osilodrostat', 'Isturisa', 'LCI-699', 'LCI699-NX', 'LCI 699', 'LCI-699-NX', 'Osilodrostat free base', '5YL4IQ1078', '(R)-4-(6,7-Dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-3-fluorobenzonitrile', 'UNII-5YL4IQ1078', 'CHEMBL3099695', '4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile', '4-((5R)-6,7-Dihydro-5H-pyrrolo(1,2-c)imidazol-5-yl)-3-fluoro-benzonitrile', 'Benzonitrile, 4-((5R)-6,7-dihydro-5H-pyrrolo(1,2-c)imidazol-5-yl)-3-fluoro-', '4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile', 'Osilodrostat [USAN:INN]', 'osilodrostatum', '(R)-4-(6,7-Dihydro-5H-pyrrolo(1,2-c)imidazol-5-yl)-3-fluorobenzonitrile', 'OSILODROSTAT [MI]', 'Osilodrostat (USAN/INN)', 'OSILODROSTAT [INN]', '4-[(5R)-6,7-Dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzo nitrile', 'OSILODROSTAT [USAN]', 'OSILODROSTAT [WHO-DD]', 'GTPL8310', 'SCHEMBL12460772', 'DTXSID40156570', 'H02CA02', 'Osilodrostat;4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile', 'EX-A1397', 'BDBM50444549', 's7456', 'AKOS027323750', 'CCG-266774', 'CS-6896', 'DB11837', 'AC-32907', 'BS-17881', 'HY-16276', 'NS00072969', 'D11061', 'A909743', 'EN300-14284797', 'Q27088216', '3-FLUORO-4-[(5R)-5H,6H,7H-PYRROLO[1,2-C]IMIDAZOL-5-YL]BENZONITRILE', '1304733-26-3', 'osilodrostat', 'Osilodrostat', '928134-65-0']	227.085876	2.26535	positive	mcebio	pluskal_mce_1D1_L24_id
GRYXROIHHXHFND-UHFFFAOYSA-N	GRYXROIHHXHFND	Cc1ccc(S(=O)(=O)Nc2c(C)ccc(-c3ccc(C#N)s3)c2)cc1	Cc1ccc(S(=O)(=O)Nc2c(C)ccc(-c3ccc(C#N)s3)c2)cc1	1233948-35-0	['1233948-35-0', 'ELR510444', 'ELR-510444', 'N-(5-(5-Cyanothiophen-2-yl)-2-methylphenyl)-4-methylbenzenesulfonamide', 'N-[5-(5-cyanothiophen-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide', 'EX-A653', 'BCP13572', 'MFCD25976813', 's3725', 'AKOS026750333', 'CCG-268273', 'CS-3555', 'AC-35233', 'AS-56176', 'HY-16191', 'LR510444', 'LR 510444', 'LR-510444', 'FT-0700137', 'A890779', 'J-690087', 'Z815694758', 'N-[5-(5-cyanothiophen-2-yl)-2-methylphenyl]-4-methylbenzene-1-sulfonamide', '2-{4-[(E)-2-{5-[(1R)-1-(3,5-Dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl}vinyl]-1H-pyrazol-1-yl}ethanol', '1233948-35-0', 'ELR510444', '1233948-35-0']	368.06532	3.6716500000000014	negative	mcebio	pluskal_mce_1D1_L24_id
TZRHLKRLEZJVIJ-UHFFFAOYSA-N	TZRHLKRLEZJVIJ	CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1	CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1	Parecoxib	['Parecoxib', '198470-84-7', 'SC-69124', 'Xapit', 'SC 69124', 'Valus-P', 'Vorth-P', 'Rayzon', 'CHEBI:73038', 'N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide', 'N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide', '9TUW81Y3CE', 'N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide', 'Propanamide, N-((4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)-', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-', 'Parocoxib', 'N-((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)propionamide', 'N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamide', 'parecoxibum', 'Parecoxib [USAN:INN:BAN]', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-; N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide; Parecoxib; SC 69124; Valus-P; Vorth-P', 'PARECOXIB [INN]', 'PARECOXIB [MI]', 'Parecoxib (USAN/INN)', 'PARECOXIB [USAN]', 'UNII-9TUW81Y3CE', 'PARECOXIB [WHO-DD]', 'SCHEMBL9529', 'PARECOXIB [EMA EPAR]', 'GTPL2895', 'CHEMBL1206690', 'DTXSID1044229', 'TZRHLKRLEZJVIJ-UHFFFAOYSA-N', 'HMS3741C09', 'HMS3885L14', 'AMY42103', 'BCP07254', 'EX-A1993', 'BDBM50506744', 'MFCD25976408', 's4656', 'AKOS025401810', 'CCG-268299', 'CS-1959', 'DB08439', 'SC69124', 'NCGC00181773-03', 'NCGC00181773-05', 'NCGC00378576-02', 'Parecoxib 100 microg/mL in Acetonitrile', 'AC-25842', 'AS-72353', 'HY-17474', 'FT-0697932', 'NS00004159', 'Parecoxib, VETRANAL(TM), analytical standard', 'D03716', 'A854884', 'EN300-20600171', 'Q347941', 'J-523329', 'BRD-K13800121-236-01-7', 'Z2588040125', 'N-[4-(5-Methyl-3-phenyl-oxazol-4-yl)phenyl]sulfonylpropanamde', 'N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide', 'N-[[4-(5-methyl-3-phenyl-4-isoxazolyl) phenyl] sulfonyl] propanamide', 'N-?[[4-?(5-?Methyl-?3-?phenyl-?4-?isoxazolyl)?phenyl]?sulfonyl]?propanamide', 'PXB', 'Parecoxib sodium', '198470-85-8', 'Dynastat', 'Parecoxib (Sodium)', 'Parecoxib sodium salt', 'PARECOXIB Na', 'SC 69124A', 'SC-69124A', 'Parecoxib sodium [USAN]', 'sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide', '197502-82-2', 'DTXSID6048670', 'EB87433V6F', 'Parecoxib sodium (USAN)', 'N-((p-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propanamide, sodium salt', 'NCGC00181773-01', 'UNII-EB87433V6F', 'Dynastat (TN)', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt (1:1)', 'N-[4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)PHENYLSULFONYL]PROPIONAMIDE, SODIUM SALT', 'MLS001424308', 'SCHEMBL117192', 'CHEMBL296913', 'DTXCID9028596', 'PARECOXIB SODIUM [MART.]', 'HQPVVKXJNZEAFW-UHFFFAOYSA-M', 'PARECOXIB SODIUM [WHO-DD]', 'HMS2052F09', 'HMS3394F09', 'HMS3886M04', 'PARECOXIB SODIUM SALT [MI]', 'BCP06888', 'Tox21_113040', 'HY-17474A', 'MFCD04972608', 's5418', 'YM-978', 'AKOS015951182', 'sodium (4-(5-methyl-3-phenylisoxazol-4-yl)phenylsulfonyl)(propionyl)amide', 'AM84679', 'CCG-101177', 'CCG-268554', 'CS-1960', 'N-((4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propanamide, sodium salt', 'sodium;[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl-propanoylazanide', 'AC-25455', 'BP164231', 'SMR000469594', 'CAS-198470-85-8', 'FT-0673518', 'D03717', 'A854885', 'J-523328', 'Q27277097', 'Acetamide, 2,2,2-trichloro-N-[3-(trifluoromethyl)phenyl]-', 'sodium((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide', 'N-((4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)PHENYL)SULFONYL)PROPANAMIDE SODIUM', 'Propanamide, N-((4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)-,  sodium salt', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt (1:1); Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt (9CI); Dynastat; Parecoxib sodium; Rayzon; SC 69124A', 'Valdecoxib Impurity J', 'n-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-propanamide', 'n-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide', 'Parecoxib', 'Parecoxib (Sodium)', '198470-85-8']	370.098728	2.609160000000001	missing	mcebio	pluskal_mce_1D1_L24_id
IDLAOWFFKWRNHB-UHFFFAOYSA-N	IDLAOWFFKWRNHB	O=C1CC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl	O=C1CC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl	30675-13-9	['30675-13-9', 'TCID', '4,5,6,7-Tetrachloro-1H-indene-1,3(2H)-dione', '4,5,6,7-Tetrachloroindan-1,3-dione', 'UCH-L3 Inhibitor', '4,5,6,7-tetrachloroindene-1,3-dione', '4,5,6,7-Tetrachloroindane-1,3-dione', '1H-Indene-1,3(2H)-dione, 4,5,6,7-tetrachloro-', 'CHEMBL1241028', 'compound 6 [PMID: 17948018]', '4,5,6,7-tetrachloro-2,3-dihydro-1H-indene-1,3-dione', 'Maybridge1_006552', 'C9H2Cl4O2', '4,5,6,7-tetrachloro-2H-indene-1,3-dione', 'UCH-L3', 'GTPL8660', 'SCHEMBL5819833', 'HMS560B18', 'AMY2467', 'DTXSID80369561', 'HMS3653C11', 'BCP29983', 'TCID, >=98% (HPLC)', 'BDBM50594731', 'CCG-51207', 'MFCD00239209', 's7140', 'AKOS016008550', 'NCGC00386265-04', '4,5,6,7-Tetrachloro indane-1,3-dione', 'AC-33082', 'AS-83535', 'HY-18638', 'CS-0011637', 'FT-0617124', 'SW219230-1', 'A20530', 'EN300-265752', 'J-018051', 'SR-01000640519-1', 'Q27076782', 'F9995-1817', 'UCH 23;UCH23;UCH-23;UCH-L3 Inhibitor;4,5,6,7-tetrachloroindan-1,3-dione', 'DB-005319', '30675-13-9', 'TCID', '30675-13-9']	281.88089	3.95988	missing	mcebio	pluskal_mce_1D1_L24_id
YNBADRVTZLEFNH-UHFFFAOYSA-N	YNBADRVTZLEFNH	COC(=O)c1cnccc1	COC(=O)c1cnccc1	METHYL NICOTINATE	['METHYL NICOTINATE', '93-60-7', 'methyl pyridine-3-carboxylate', 'Nikomet', 'Methylnicotinate', 'Methyl-nicotinate', 'Nicometh', 'Nicotinic acid methyl ester', 'Methyl 3-pyridinecarboxylate', '3-(Methoxycarbonyl)pyridine', '3-Pyridinecarboxylic acid, methyl ester', 'Heat spray', '3-Picolinic acid methyl ester', 'Nicotinic acid, methyl ester', '3-(Carbomethoxy)pyridine', 'm-(Methoxycarbonyl)pyridine', 'FEMA No. 3709', 'Methyl nicotinate [USAN]', 'NSC 13126', '3PyrCOOMe', 'Heat spray (TN)', '3-Carbomethoxypyridine', 'NSC-13126', '7B1AVU9DJN', 'Methyl nicotinate (USAN)', '3-Pyridinecarboxylic acid methyl ester', 'DTXSID7044471', 'MFCD00006388', 'NCGC00159479-02', 'Methyl ester of pyridine-3-carboxylic acid', 'WLN: T6NJ CVO1', 'DTXCID5024471', 'CAS-93-60-7', 'EINECS 202-261-8', 'UNII-7B1AVU9DJN', 'BRN 0113951', 'AI3-19241', 'methyl nicotinoate', 'nicotinato de metila', 'nicotinato de metilo', 'nicotinato di metile', 'nicotinate de methyle', 'Methyl nicotinate, 99%', 'methylpyridine-3-carboxylate', 'SCHEMBL24566', '5-22-02-00059 (Beilstein Handbook Reference)', 'METHYL NICOTINATE [MI]', 'CHEMBL379845', 'METHYL NICOTINATE [FHFI]', 'METHYL NICOTINATE [INCI]', 'FEMA 3709', 'METHYL NICOTINATE [VANDF]', 'CHEBI:134761', 'METHYL NICOTINATE [MART.]', 'Methyl nicotinate, >=99%, FG', 'HMS1775A18', 'METHYL NICOTINATE [WHO-DD]', 'CS-D1355', 'HY-B1695', 'NSC13126', 'Tox21_111702', 'Tox21_302038', 'NSC403799', 's6231', 'Methyl nicotinate, analytical standard', 'AKOS000119439', 'Tox21_111702_1', 'DB13882', 'GS-3032', 'NSC-403799', 'METHYL NICOTINATE [EP MONOGRAPH]', 'pyridine-3-carboxylic acid methyl ester', 'NCGC00159479-03', 'NCGC00159479-05', 'NCGC00255708-01', 'AC-22482', 'AM20061626', 'FT-0645164', 'N0086', 'NS00013858', 'EN300-17782', 'Methyl nicotinate Methyl 3-pyridinecarboxylate', 'Methyl nicotinate, puriss., >=99.0% (GC)', 'D04991', 'D87532', 'AC-907/25014170', 'SR-01000944497', 'Q-201381', 'Q3341206', 'SR-01000944497-1', 'METHYL NICOTINATE;METHYL 3-PYRIDINECARBOXYLATE', 'Z57036282', 'F0001-2240', 'Methyl nicotinate, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H', 'Methyl Nicotinate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Nicotinic acid methyl', 'STK803258', 'DB-031973', 'METHYL NICOTINATE', 'Methyl nicotinate', '93-60-7']	137.047678	0.8134899999999998	positive	mcebio	pluskal_mce_1D1_M1_id
CAJIGINSTLKQMM-UHFFFAOYSA-N	CAJIGINSTLKQMM	CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1	CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1	Propoxycaine	"['Propoxycaine', '86-43-1', '2-(diethylamino)ethyl 4-amino-2-propoxybenzoate', 'Pravocaine', 'Ranocaine', 'Propoxicainum', 'Blockain', 'Propoxycaine [INN]', '2-Diethylaminoethyl 4-amino-2-propoxybenzoate', 'CHEBI:8496', '4-Amino-2-propoxybenzoic acid, 2-(diethylamino)ethyl ester', ""2'-Diethylaminoethyl 2-propoxy-4-aminobenzoate"", 'BENZOIC ACID, 4-AMINO-2-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER', 'EPD1EH7F53', '2-Diethylaminoethyl 4-amino-2-propoxybenzoic acid ester', 'Propossicaina [DCIT]', 'Propossicaina', 'Propoxicaina', 'Propoxycainum', 'Propoxycainum [INN-Latin]', 'Propoxicaina [INN-Spanish]', 'Win 3459-2', 'NCGC00016505-01', 'CAS-550-83-4', 'EINECS 201-670-9', 'UNII-EPD1EH7F53', 'BRN 2382110', 'Prestwick0_001059', 'Prestwick1_001059', 'Prestwick2_001059', 'Prestwick3_001059', 'CHEMBL1195', 'SCHEMBL83073', 'BSPBio_001018', 'PROPOXYCAINE [WHO-DD]', 'SPBio_002939', 'BPBio1_001120', 'DTXSID6047866', 'CAJIGINSTLKQMM-UHFFFAOYSA-N', 'BDBM50225492', 'DB09342', 'SB82647', 'NCGC00016505-02', 'NCGC00016505-04', 'NCGC00016505-06', 'AB00514714', 'NS00015460', '2-(diethylamino)ethyl4-amino-2-propoxybenzoate', 'C07895', 'AB00514714_06', '2-(diethylamino)ethyl 4-amino-2-propoxy-benzoate', 'EN300-18562918', 'J-506353', 'Q7250421', 'BRD-K18250272-003-03-7', 'MFCD00864426', '550-83-4', 'Propoxycaine (hydrochloride)', 'Propoxycaine hydrochloride', 'Propoxycaine HCl', 'Ravocaine hydrochloride', '2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride', 'NSC-760044', 'PROPOXYCAINE HYDROCHLORIDE (200 MG)', 'DTXSID6045325', 'Propoxycaine hydrochloride [USP]', '2-(Diethylamino)ethyl 4-amino-2-propoxybenzoate monohydrochloride', 'K490D39G46', 'Pravocaine hydrochloride', 'Propoxycaine hydrochloride (USP)', 'WIN 3459', 'EINECS 208-988-7', 'UNII-K490D39G46', 'Blockain Hydrochloride', 'Propoxycainehydrochloride', '4-Amino-2-propoxybenzoic acid 2-(diethylamino)ethyl ester hydrochloride', 'CHEMBL1769', 'SCHEMBL24720', 'Blockaine hydrochloride (TN)', 'MLS002154133', 'DTXCID4025325', '3-BENZOYLPROPIONICACIDOXIME', 'HMS1571C20', 'Pharmakon1600-01505572', 'HY-B1243', 'Tox21_110462', 'NSC760044', 'CCG-213485', 'CS-4955', 'NSC 760044', 'PROPOXYCAINE HYDROCHLORIDE [MI]', 'BENZOIC ACID, 4-AMINO-2-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER, MONOHYDROCHLORIDE', 'PROPOXYCAINEHYDROCHLORIDE(200MG)', 'AS-82901', 'PROPOXYCAINE HYDROCHLORIDE [MART.]', 'SMR001233440', 'PROPOXYCAINE HYDROCHLORIDE [WHO-DD]', 'D02099', 'F85274', 'PROPOXYCAINE HYDROCHLORIDE [ORANGE BOOK]', 'PROPOXYCAINE HYDROCHLORIDE [USP IMPURITY]', 'SR-01000841224', 'SR-01000841224-2', 'Q27281938', '2-(Diethylamino)ethyl 4-amino-2-propoxybenzoate hydrochloride', '4-Amino-2-propoxybenzoesaure-ss-diathylamino-athylester-hydrochlorid', 'Propoxycaine', 'Propoxycaine (hydrochloride)', '550-83-4']"	294.194343	1.6584699999999994	positive	mcebio	pluskal_mce_1D1_M1_id
ZKMNUMMKYBVTFN-HNNXBMFYSA-N	ZKMNUMMKYBVTFN	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Ropivacaine	"['Ropivacaine', '84057-95-4', '(S)-Ropivacaine', 'Ropivacainum', 'Ropivacaina', 'Naropin', 'Ropivacaine [INN]', 'Ropivicaine', 'Noropine', 'Narop', 'Ropivacaina [Spanish]', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacainum [INN-Latin]', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacaina [INN-Spanish]', 'Ropivacaine base', 'UNII-7IO5LYA57N', '7IO5LYA57N', 'CHEBI:8890', 'TLC590', ""(-)-1-Propyl-2',6'-pipecoloxylidide"", 'TLC-590', ""1-propyl-2',6'-pipecoloxylidide"", '(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide', 'L-N-n-propylpipecolic acid-2,6-xylidide', 'LEA 103', ""(S)-(-)-1-propyl-2',6'-pipecoloxylidide"", 'DTXSID4040187', '(2S)-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine (INN)', 'MFCD00864425', ""(-)-1-Propyl-2',6'-dimethyl-2-piperidylcarboxyanilid"", 'LEA-103', 'S-Ropivacaine', 'Ropivacainum (INN-Latin)', 'Ropivacaina (INN-Spanish)', 'ROPIVACAINE (USP-RS)', 'ROPIVACAINE [USP-RS]', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE"", ""(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", 'LEA-103 HCl', '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE', 'Naropin (TN)', 'NCGC00164597-01', 'Ropivacaine [INN:BAN]', 'CHEBI:60802', 'N-n-propylpipecolic acid-2,6-xylidide', ""1 Propyl 2',6' pipecoloxylidide"", 'AL-381', 'ROPIVACAINE [MI]', ""1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2S)-', 'ROPIVACAINE [VANDF]', 'SCHEMBL33292', 'ROPIVACAINE [WHO-DD]', 'BIDD:GT0203', 'Narop; Noropine; LEA-103', 'GTPL7602', 'CHEMBL1077896', 'DTXCID2020187', 'N01BB09', 'ZKMNUMMKYBVTFN-HNNXBMFYSA-N', 'HY-B0563', 's5504', 'AKOS017343283', 'CCG-267197', 'DB00296', 'AS-35173', 'CS-0009514', 'NS00001426', 'R0251', 'C07532', 'D08490', 'AB00698466-07', 'AB00698466_10', 'EN300-7436767', 'A840710', 'Q279504', 'Q-201677', 'Z2235811359', '(s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine hydrochloride', '98717-15-8', 'BBL102321', 'STL556120', '854056-07-8', 'Ropivacaine (mesylate)', 'Ropivacaine mesylate', 'Ropivacaine Mesilate', 'Ropivacaine methanesulfonate', 'MJO2D2C5RI', '(2S)-N-(2,6-DIMETHYLPHENYL)-1-PROPYL-2-PIPERIDINECARBOXAMIDE MONOMETHANESULFONATE', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;methanesulfonic acid', 'UNII-MJO2D2C5RI', 'SCHEMBL4880164', 'HY-B0563C', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide methanesulfonate', 'HMS3886E15', 'MFCD08458442', 'ROPIVACAINE MESYLATE [WHO-DD]', 'AKOS015897310', 'AC-6977', 'DS-12083', 'CS-0099282', 'D83157', 'EN300-7387212', 'Q-100860', 'Q27284072', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide; methanesulfonic acid', 'Ropivacaine', 'Ropivacaine (mesylate)', '854056-07-8']"	274.204513	3.0164100000000014	positive	mcebio	pluskal_mce_1D1_M1_id
OZWKMVRBQXNZKK-LLVKDONJSA-N	OZWKMVRBQXNZKK	O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12	O=C(c1ccccc1)c1ccc2[C@H](C(=O)O)CCn12	(R)-Ketorolac	['(R)-Ketorolac', '66635-93-6', '(+)-Ketorolac', '(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', '(R)-(+)-ketorolac', 'Ketorolac, (R)-', 'CHEBI:76227', '10A5O25ILE', 'CHEMBL1619630', '(R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'r-ketorolac', '1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-, (R)-', 'UNII-10A5O25ILE', '2mji', 'R-(+)-Ketorolac', 'SCHEMBL4103', 'BIDD:GT0192', '(+)-Ketorolac(+)-Ketorolac', 'HY-B0580B', 'DTXSID801317579', 'R-Ketorolac, >=95% (HPLC)', 'BDBM50234661', 'AKOS030240798', 'MS-23596', 'CS-0093561', 'EN300-18567394', 'Q27145821', '1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-, (1R)-', '(R)-Ketorolac', '(R)-Ketorolac', '66635-93-6']	255.089543	2.1268700000000003	negative	mcebio	pluskal_mce_1D1_M1_id
LUMKNAVTFCDUIE-VHXPQNKSSA-N	LUMKNAVTFCDUIE	OCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1	OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1	Ospemifene	['Ospemifene', '128607-22-7', 'FC-1271a', 'Osphena', 'senshio', 'Deamino-hydroxytoremifene', 'Fc-1271', 'Tore iii', '2-(4-(4-chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol', '2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)ethanol', 'CCRIS 9205', '(deaminohydroxy) toremifene', 'UNII-B0P231ILBK', 'B0P231ILBK', 'CHEBI:73275', 'Ethanol, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-', 'HSDB 8281', 'Z-2-(4-(4-chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol', 'Ethanol, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-butenyl]phenoxy]-', 'OSPEMIFENE (MART.)', 'OSPEMIFENE [MART.]', '2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol', '2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethanol', 'ETHANOL, 2-(4-((1Z)-4-CHLORO-1,2-DIPHENYL-1-BUTENYL)PHENOXY)-', 'Ospemifene [INN]', 'ospemifenum', 'Ospemifeno', 'Ophena', 'Ospemifene [USAN:INN:BAN]', '2-(4-((1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethanol', 'Osphena (TN)', 'OSPEMIFENE [MI]', 'OSPEMIFENE [USAN]', 'Ospemifene, FC-1271a', 'OSPEMIFENE [VANDF]', 'OSPEMIFENE [WHO-DD]', 'Ospemifene (INN/USAN/BAN)', 'SCHEMBL948118', 'GTPL7349', 'CHEMBL2105395', 'OSPEMIFENE [ORANGE BOOK]', 'G03XC05', 'LUMKNAVTFCDUIE-VHXPQNKSSA-N', 'DTXSID101025426', 'BCP20981', 'HY-B0723', 'MFCD00871890', 's4285', 'AKOS025401964', 'CCG-268392', 'CS-5961', 'DB04938', 'NCGC00386347-01', 'AC-27645', 'NS00068653', 'O0441', 'SW219657-1', 'D08958', 'EN300-21702760', 'J-005613', 'Q7107372', 'Z-2-[4-(4-chloro-1,2-diphenyl-but-1-enyl)-phenoxy]-ethanol', '2-[4-[(Z)-4-chloro-1,2-di(phenyl)but-1-enyl]phenoxy]ethanol', '2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethan-1-ol', 'Deaminotoremifene', 'Deaminohydroxytoremifene', 'A14261', 'Ospemifene', 'Ospemifene', '128607-22-7']	378.138658	5.019160000000005	missing	mcebio	pluskal_mce_1D1_M1_id
FNYLWPVRPXGIIP-UHFFFAOYSA-N	FNYLWPVRPXGIIP	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1	triamterene	['triamterene', '396-01-0', '6-phenylpteridine-2,4,7-triamine', '2,4,7-Triamino-6-phenylpteridine', 'Dyrenium', 'Ademine', 'Diurene', 'Noridil', 'Pterofen', 'Pterophene', 'Taturil', 'Teridin', 'Triamteren', 'Triamteril', 'Triteren', 'Ademin', 'Dytac', 'Jatropur', 'Triampur', 'Noridyl', 'Teriam', 'Diren', 'Ditak', 'Dyren', 'Tri-Span', 'Urocaudal', 'Trispan', 'Diucelpin', '6-Phenyl-2,4,7-pteridinetriamine', 'Masuharmin', 'Triamizide', 'Triamthiazid', 'Amteren', 'Dinazide', 'Diutensat', 'Diuteren', 'Dyberzide', 'Dytenzide', 'Esiteren', 'Hidiurese', 'Hypertorr', 'Jenateren', 'Kalspare', 'Nephral', 'Renezide', 'Reviten', 'Tricilone', 'Triurene', 'Uretren', 'Anjal', 'Dazid', 'Diarol', 'Isobar', 'Trizid', 'Turfa', 'Apo-triazide', 'Thiazid Wolff', '2,4,7-Pteridinetriamine, 6-phenyl-', 'Ademin(e)', 'SK&F 8542', 'Triamterenum', 'Triamterena', 'Fluss 40', 'SALI-PUREN', '6-Phenyl-2,4,7-triaminopteridine', 'SKF 8542', 'Pteridine, 2,4,7-triamino-6-phenyl-', 'Triamterenum [INN-Latin]', 'Triamterena [INN-Spanish]', '2,4,7-Triamino-6-fenilpteridina', 'NSC 77625', 'NSC-77625', 'CCRIS 5872', 'SK-8542', 'BRN 0266723', 'HSDB 3405', 'NCI C56042', 'EINECS 206-904-3', 'UNII-WS821Z52LQ', 'SK&F-8542', 'NSC 639359', 'WS821Z52LQ', 'DTXSID6021373', 'AI3-60017', 'Triamterene (Standard)', 'NCI-C56042', 'NSC77625', 'NSC-639359', 'CHEBI:9671', 'DTXCID001373', 'Hydrene', '5-26-17-00447 (Beilstein Handbook Reference)', 'DYAZIDE COMPONENT TRIAMTERENE', 'MAXZIDE COMPONENT TRIAMTERENE', 'MFCD00006708', 'NSC639359', 'TRIAMTERENE COMPONENT OF DYAZIDE', 'TRIAMTERENE COMPONENT OF MAXZIDE', 'Triamterene [USAN:USP:INN:BAN:JAN]', 'NCGC00016016-10', 'CAS-396-01-0', 'Triazide', 'TRIAMTERENE (IARC)', 'TRIAMTERENE [IARC]', 'Triamterenum (INN-Latin)', 'Triamterena (INN-Spanish)', 'TRIAMTERENE (MART.)', 'TRIAMTERENE [MART.]', 'TRIAMTERENE (USP-RS)', 'TRIAMTERENE [USP-RS]', 'TRIAMTERENE (EP MONOGRAPH)', 'TRIAMTERENE (USP IMPURITY)', 'TRIAMTERENE [EP MONOGRAPH]', 'TRIAMTERENE [USP IMPURITY]', 'TRIAMTERENE (USP MONOGRAPH)', 'TRIAMTERENE [USP MONOGRAPH]', 'Triamterene (USAN:USP:INN:BAN:JAN)', 'Dyrenium (TN)', 'Pteridine deriv. 11', '2,4,7-Triamino-6-fenilpteridina [Italian]', 'SR-01000002968', 'Triamtereno', 'Prestwick_480', 'Triamterene Capsules', 'Dyazide (Salt/Mix)', 'Triamterenum (Latin)', 'Spectrum_000508', 'Triamterene, >=99%', 'TRIAMTERENE [MI]', 'Prestwick0_000034', 'Prestwick1_000034', 'Prestwick2_000034', 'Prestwick3_000034', 'Spectrum2_000938', 'Spectrum3_001372', 'Spectrum4_000366', 'Spectrum5_001034', 'Lopac-T-4143', 'TRIAMTERENE [INN]', 'TRIAMTERENE [JAN]', 'TRIAMTERENE [HSDB]', 'TRIAMTERENE [USAN]', 'CHEMBL585', 'T 4143', 'TRIAMTERENE [VANDF]', 'NCIOpen2_004741', 'Lopac0_001196', 'Oprea1_825704', 'SCHEMBL40707', 'BSPBio_000127', 'BSPBio_002924', 'KBioGR_000831', 'KBioSS_000988', 'TRIAMTERENE [WHO-DD]', 'MLS000069431', 'BIDD:GT0534', 'DivK1c_000433', 'SPECTRUM1500589', 'SPBio_000876', 'SPBio_002048', 'BDBM6644', 'BPBio1_000141', 'GTPL4329', 'Triamterene (JP17/USP/INN)', '2,7-Triamino-6-phenylpteridine', '6-Phenyl-2,7-triaminopteridine', 'HMS501F15', 'HY-B0575R', 'KBio1_000433', 'KBio2_000988', 'KBio2_003556', 'KBio2_006124', 'KBio3_002144', 'C03DB02', 'SKF8542', 'TRIAMTERENE [ORANGE BOOK]', 'FNYLWPVRPXGIIP-UHFFFAOYSA-N', 'NINDS_000433', 'HMS1568G09', 'HMS2092O17', 'HMS2095G09', 'HMS2232B04', 'HMS3259C08', 'HMS3263P13', 'HMS3371D10', 'HMS3652E10', 'HMS3712G09', 'Pharmakon1600-01500589', '2,7-Pteridinetriamine, 6-phenyl-', 'Pteridine,4,7-triamino-6-phenyl-', 'BCP28855', 'HY-B0575', 'Tox21_110283', 'Tox21_202021', 'Tox21_302833', 'Tox21_501196', 'CCG-40090', 'NSC757367', 's4080', 'AKOS003790819', 'Tox21_110283_1', 'DB00384', 'LP01196', 'NC00544', 'NSC-757367', 'SDCCGSBI-0051163.P004', 'IDI1_000433', 'SMP1_000147', 'NCGC00016016-01', 'NCGC00016016-02', 'NCGC00016016-03', 'NCGC00016016-04', 'NCGC00016016-05', 'NCGC00016016-06', 'NCGC00016016-07', 'NCGC00016016-08', 'NCGC00016016-09', 'NCGC00016016-11', 'NCGC00016016-12', 'NCGC00016016-13', 'NCGC00016016-14', 'NCGC00016016-15', 'NCGC00016016-16', 'NCGC00016016-18', 'NCGC00016016-28', 'NCGC00016016-29', 'NCGC00023458-03', 'NCGC00023458-04', 'NCGC00023458-05', 'NCGC00023458-06', 'NCGC00023458-07', 'NCGC00256495-01', 'NCGC00259570-01', 'NCGC00261881-01', 'AC-14066', 'AS-12471', 'SMR000059118', 'SBI-0051163.P003', 'AB00052116', 'BB 0256885', 'CS-0695001', 'EU-0101196', 'NS00010256', 'SW196688-3', 'T1288', 'Triamterene 1.0 mg/ml in Dimethyl Sulfoxide', 'D00386', 'D95706', 'EN300-119540', 'WLN: T66 BN DN GN JNJ CZ EZ HR& IZ', '2,4-DIAMINO-6-PHENYL-7-PTERIDINYLAMINE', 'AB00052116_13', 'AB00052116_14', 'A824641', 'Q221520', 'SR-01000002968-2', 'SR-01000002968-4', 'SR-01000002968-6', 'BRD-K92049597-001-05-9', 'BRD-K92049597-001-10-9', 'Z275128596', 'Triamterene, British Pharmacopoeia (BP) Reference Standard', 'Triamterene, European Pharmacopoeia (EP) Reference Standard', 'Triamterene, United States Pharmacopeia (USP) Reference Standard', 'Triamterene, Pharmaceutical Secondary Standard; Certified Reference Material', 'STK300348', 'DB-049442', 'triamterene', 'Triamterene', '396-01-0']	253.107593	-1.1168699999999996	positive	mcebio	pluskal_mce_1D1_M1_id
SIYLLGKDQZGJHK-UHFFFAOYSA-N	SIYLLGKDQZGJHK	CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1	CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1	benzethonium	['benzethonium', 'benzethonium hydroxide', 'Benzethonium ion', 'Benzethonium cation', '498-77-1', '10172-60-8', 'Benzothonium', 'UNII-1VU15B70BP', 'Solamine', '1VU15B70BP', 'Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium', 'Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)', 'benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium', 'CHEMBL221753', 'benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium', 'BENZENEMETHANAMINIUM, N,N-DIMETHYL-N-(2-(2-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL)-', 'NCGC00016373-03', 'CAS-121-54-0', 'BztCl', 'Spectrum_000072', 'benzethonium hydrochloride', 'Prestwick0_000708', 'Prestwick1_000708', 'Prestwick2_000708', 'Prestwick3_000708', 'Spectrum2_000134', 'Spectrum3_000313', 'Spectrum4_000248', 'Spectrum5_000858', 'cid_8478', 'BENZOTHONIUM [VANDF]', 'BSPBio_000895', 'BSPBio_001906', 'KBioGR_000656', 'KBioSS_000472', 'BENZETHONIUM [WHO-DD]', 'DivK1c_000775', 'SCHEMBL122985', 'SPBio_000208', 'SPBio_002816', 'BPBio1_000985', 'CHEMBL1182210', 'DTXSID5046984', 'CHEBI:94725', 'KBio1_000775', 'KBio2_000472', 'KBio2_003040', 'KBio2_005608', 'KBio3_001406', 'NINDS_000775', 'SIYLLGKDQZGJHK-UHFFFAOYSA-N', 'BDBM50203812', 'AKOS022098568', 'DB11125', 'IDI1_000775', 'QTL1_000012', 'NCGC00016373-01', 'NCGC00016373-02', 'NCGC00016373-04', 'NCGC00016373-05', 'NCGC00016373-07', 'NCGC00016373-09', 'NCI60_001693', 'SBI-0051292.P003', 'AB00053793', 'NS00010384', 'A19421', 'AB00053793_12', 'AB00053793_13', 'BRD-K72723676-003-10-3', 'Q27166518', '2-(2-(4-diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammoniumchloride', 'dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]ammonium', 'N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium', 'Sanizol', 'NSC20200', 'N-benzyl-N,N-dimethyl-2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanaminium', 'STL256857', '121-54-0', 'Benzethonium chloride', 'Hyamine', 'Phemeride', 'Phemerol Chloride', 'Quatrachlor', 'Benzethoniumchloride', 'Hyamine 1622', 'Phemerol', 'Phemithyn', 'Disilyn', 'Kylacol', 'Diapp', 'Benzetonium chloride', 'Anti-germ 77', 'Benzethonii chloridum', 'Antiseptol', 'Banagerm', 'Cloruro de benzetonio', 'Inactisol', 'Neostelin green', 'Chlorure de benzethonium', 'Benzethonium chloride 1622', 'Microklenz', 'p-tert-Octylphenoxyethoxyethyldimethylbenzylammonium chloride', 'NSC-20200', '5929-09-9', 'benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride', 'Diisobutylphenoxyethoxyethyl dimethyl benzyl ammonium chloride', 'Diisobutylphenoxyethoxyethyldimethyl benzyl ammonium chloride', 'DTXSID6023810', 'CHEBI:31264', 'Phemerol chloride monohydrate', 'N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium chloride', 'PH41D05744', '1313-08-2', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride', 'p-Diisobutyl phenoxyethoxyethyl dimethyl benzylammonium chloride', '(2-(2-(4-Diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammonium chloride', '121-54-0 (Cl-)', 'Benzyldimethyl-p-(1,1,3,3-tetramethylbutyl)phenoxyethoxy-ethylammonium chloride', 'Benzetonio cloruro', 'Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium chloride', 'Benzethoni chloridum', 'N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-benzenemethanaminium chloride', 'N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethan-1-aminium chloride', 'QAC', 'DTXCID203810', 'p-Diisobutyl(phenoxyethoxy)ethyl]dimethylbenzylammonium chloride', 'RS89WU8V92', 'Benzyldimethyl(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium chloride', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride (1:1)', 'Formula 144', 'Caswell No. 614B', 'SR-05000001572', 'Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride, monohydrate', 'MFCD00011742', 'BZT (VAN)', 'Benzetonio cloruro [DCIT]', 'Salanine', 'CCRIS 4748', 'HSDB 567', '[2-[2-(4-Diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium chloride', '{2-[2-(4-diisobutylphenoxy)ethoxy]ethyl}dimethylbenzylammonium chloride', 'UNII-PH41D05744', 'Antiseptol (quarternary compound)', 'Phemersol chloride', 'benzyldimethyl(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium chloride', 'benzyldimethyl(2-{2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium chloride', 'Microklenz (TN)', 'Benzethonii chloridum [INN-Latin]', 'NCI-C61494', 'Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride (1:1)', 'N,N-dimethyl-N-(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)-benzenemethanaminium chloride', 'N-benzyl-N,N-dimethyl-2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanaminium chloride', 'Prestwick_995', 'EINECS 204-479-9', 'Hyamine (TN)', 'Cloruro de benzetonio [INN-Spanish]', 'NSC 20200', 'Chlorure de benzethonium [INN-French]', 'EPA Pesticide Chemical Code 069154', 'Neostelin green (TN)', 'Benzethonium chloride [USP:INN:BAN:JAN]', 'EC 204-479-9', 'Benzethonium chloride, 97%', 'benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride', 'UNII-RS89WU8V92', 'Benzethonium Chloride Hydrate', 'SCHEMBL21713', 'MLS002153968', 'SPECTRUM1500138', 'Benzethonium chloride concentrate', 'HMS502G17', 'BENZETHONIUM CHLORIDE [II]', 'BENZETHONIUM CHLORIDE [MI]', 'HMS1570M17', 'HMS1920G07', 'HMS2091M09', 'HMS2097M17', 'HMS2230M22', 'HMS3373H09', 'HMS3652D03', 'HMS3714M17', 'HMS3885P07', 'Pharmakon1600-01500138', 'BENZETHONIUM CHLORIDE [INN]', 'BENZETHONIUM CHLORIDE [JAN]', 'Diisobutyl phenoxy ethoxy ethyl dimethyl benzyl ammonium chloride', 'HY-B0942', 'BENZETHONIUM CHLORIDE [HSDB]', 'BENZETHONIUM CHLORIDE [INCI]', 'Tox21_110403', 'Tox21_202488', 'BENZETHONIUM CHLORIDE [VANDF]', 'CCG-39713', 'NSC755908', 'p-Diisobutylphenoxyethoxyethyldimethylbenzylammonium chloride monohydrate', 's4162', 'BENZETHONIUM CHLORIDE [MART.]', '2-(2-(p-(Diisobutyl)phenoxy)ethoxy)ethyl dimethyl benzyl ammonium chloride', 'AKOS005287417', 'BENZETHONIUM CHLORIDE [USP-RS]', 'BENZETHONIUM CHLORIDE [WHO-DD]', 'Tox21_110403_1', 'NSC-755908', 'Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride', 'Benzethonium chloride (JP17/USP/INN)', 'NCGC00016373-08', 'NCGC00091528-01', 'NCGC00091528-02', 'NCGC00094597-01', 'NCGC00094597-02', 'NCGC00094597-03', 'NCGC00094597-04', 'NCGC00260037-01', 'AS-14646', 'SMR001233307', 'BENZETHONIUM CHLORIDE [EP IMPURITY]', 'BENZETHONIUM CHLORIDE [EP MONOGRAPH]', 'BENZETHONIUM CHLORIDE [USP IMPURITY]', 'DB-053360', 'B0044', 'FT-0622657', 'FT-0635910', 'SW197077-3', 'EN300-31443', 'A13653', 'Benzethonium chloride, tested according to USP', 'D01140', 'N11901', 'Benzethonium chloride, BioUltra, >=99.0% (AT)', 'Q425119', 'J-200196', 'SR-05000001572-1', 'SR-05000001572-3', 'F2173-1223', 'Z324590202', 'Benzethonium chloride, >=97% (titration), >=98% (HPLC)', '[Diisobutyl(phenoxyethoxy)ethyl]dimethylbenzylammonium chloride', 'p-Diisobutylphenoxyethoxyethyl dimethyl benzyl ammonium chloride', '[[(Diisobutyl)phenoxyethoxyethyl]dimethylbenzyl]ammonium chloride', '[[(Diisobutylphenoxy)ethoxy]ethyl] dimethyl benzyl ammonium chloride', 'Ammonium,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride', 'Ammonium,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-,chloride', 'Benzethonium chloride, European Pharmacopoeia (EP) Reference Standard', 'Benzethonium chloride, United States Pharmacopeia (USP) Reference Standard', 'Benzethonium Chloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Benzyldimethyl-[[[p-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride', 'Benzyldimethyl[2-[2-[4-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride', 'Benzyldimethyl[2-[2-[p-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride', 'WLN: 1X1 & 1 & 1X1 & 1 & R DO2O2K1 & 1 & 1R & Q & G', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)- ethyl)-, chloride', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride, monohydrate', 'Benzenemethanaminium,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride', 'N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)- ethyl)benzenemethanaminium chloride', 'N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminiumchloride', 'benzethonium', 'Benzethonium chloride', '121-54-0']	412.321006	5.500570000000006	positive	mcebio	pluskal_mce_1D1_M1_id
FQNCLVJEQCJWSU-UHFFFAOYSA-N	FQNCLVJEQCJWSU	Cc1cc2ncc(-c3ccccc3)nc2cc1C	Cc1cc2ncc(-c3ccccc3)nc2cc1C	6,7-Dimethyl-2-phenylquinoxaline	['6,7-Dimethyl-2-phenylquinoxaline', '71897-07-9', 'ag1295', 'AG 1295', 'AG-1295', '6,7-Dimethyl-2-phenyl-quinoxaline', 'TYRPHOSTIN AG 1295', 'CHEMBL7724', '2-Phenyl-6,7-dimethylquinoxaline', 'NSC-380341', 'BiomolKI_000019', 'Tyrphostin AG1295', 'Tyrphostin AG-1295', 'ChemDiv2_000256', 'BiomolKI2_000029', 'cid_2048', 'FWH2FYS649', 'BMK1-C7', 'MLS001194710', 'SCHEMBL925674', 'GTPL5914', 'IFLab1_005463', 'BDBM33408', 'CHEBI:94668', 'DTXSID10274351', 'FQNCLVJEQCJWSU-UHFFFAOYSA-N', 'HMS1369L14', 'HMS1427I07', 'HMS2879L07', 'HMS3229M19', 'HMS3428I13', 'WCA89707', '6,7-Dimethyl-2-phenylquinoxaline #', 'CCG-15824', 'HSCI1_000140', 'NSC380341', 'AKOS001326347', 'Quinoxaline, 6,7-dimethyl-2-phenyl-', 'IDI1_010866', 'UPCMLD0ENAT5762488:001', 'NCGC00163373-01', 'NCGC00163373-02', 'AS-76528', 'SMR000554870', 'HY-101957', 'CS-0022014', 'EN300-68256', 'D95572', 'SR-01000409995', 'SR-01000409995-1', 'AG 1295 - CAS 71897-07-9', 'BRD-K57926513-001-02-9', 'BRD-K57926513-001-03-7', 'Q27074334', '(5-Bromo-2-pyrimidinyl)propanedioic acid diethyl ester', 'F1284-0835', 'Z234853442', '6,7-Dimethyl-2-phenylquinoxaline', 'AG 1295', '71897-07-9']	234.115698	2.9957800000000017	positive	mcebio	pluskal_mce_1D1_M1_id
BHKVSOQUPYXVRZ-AWEZNQCLSA-N	BHKVSOQUPYXVRZ	CC(c1ccc(F)cc1)n1nnc2cnc3ccc(-c4cc5c(cc4)ocn5)cc3c21	C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4cc5c(cc4)ocn5)cc3c21	CLK1-IN-1	['CLK1-IN-1', '2123491-32-5', '(S)-5-(1-(1-(4-Fluorophenyl)ethyl)-1H-[1,2,3]triazolo[4,5-c]quinolin-8-yl)benzo[d]oxazole', '5-[1-[(1s)-1-(4-Fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-C]quinolin-8-Yl]-1,3-Benzoxazole', '5-[1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole', 'CHEMBL4083249', 'AKOS032963937', 'MS-27041', 'HY-103082', 'CS-0023822', 'SQZ', 'CLK1-IN-1', 'CLK1-IN-1', '2123491-32-5']	409.133888	3.8161100000000014	positive	mcebio	pluskal_mce_1D1_M1_id
VQYYQSZNRVQLIS-UHFFFAOYSA-N	VQYYQSZNRVQLIS	Cc1c(C(=O)Nc2cc(F)c(Oc3c4ccc(OCC(C)(C)O)cc4ncc3)cc2)c(=O)n(-c2ccccc2)n1C	Cc1c(C(=O)Nc2cc(F)c(Oc3c4ccc(OCC(C)(C)O)cc4ncc3)cc2)c(=O)n(-c2ccccc2)n1C	Ningetinib	['Ningetinib', '1394820-69-9', 'CT-053 free base', 'CT053PTSA free base', 'CT-053-ptsa free base', 'CT053PTSA', 'PW3Q92Z6A4', 'CT-053', 'N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide', 'N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide', 'N-(3-Fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxamide', 'ningetinib-tosylate', 'NINGETINIB [WHO-DD]', 'UNII-PW3Q92Z6A4', 'CT053PTSACT-053', 'CHEMBL3984441', 'SCHEMBL12003786', 'US9133162, Example 1', 'GTPL11624', 'Example 1 [US9133162]', 'VQYYQSZNRVQLIS-UHFFFAOYSA-N', 'BDBM180270', 'CT053', 'EX-A1889', 'NSC781652', 's6870', 'AKOS037648725', 'HY-107145A', 'NSC-781652', 'SB16886', 'BN168497', 'BS-15365', 'CS-0027542', 'D80710', 'A903381', '1H-PYRAZ1H-Pyrazole-4-carboxamide, N-[3-fluoro-4-[[7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl]oxy]phenyl]-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-', '1H-Pyrazole-4-carboxamide, N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-', 'DE-120;N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide', '1394820-77-9', 'Ningetinib Tosylate', 'N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide p-toluenesulfonate', 'CT-053-ptsa', 'R7I5725FES', 'UNII-R7I5725FES', 'N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;4-methylbenzenesulfonic acid', '1H-Pyrazole-4-carboxamide, N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-, 4-methylbenzenesulfonate (1:1)', 'N-(3-Fluoro-4-((7-(2-hydroxy-2-methyl-propoxy)-4-quinolyl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxamide, 4-methylbenzenesulfonic acid', 'SCHEMBL12003816', 'EX-A4198', 'MFCD28142839', 'NINGETINIB TOSYLATE [WHO-DD]', 'SB17297', 'AS-75269', 'BN168496', 'HY-107145', 'CS-0027426', 'D83022', 'A903380', '4-methylbenzene-1-sulfonic acid; N-(3-fluoro-4-{[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxy}phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide', 'N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide 4-methylbenzenesulfonate', 'Ningetinib', 'Ningetinib Tosylate', '1394820-77-9']	556.212198	3.770220000000003	positive	mcebio	pluskal_mce_1D1_M1_id
LDTAHRLHGHFHKP-UHFFFAOYSA-N	LDTAHRLHGHFHKP	COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2S(C)(=O)=O)c(C#N)s1	COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2S(C)(=O)=O)c(C#N)s1	862812-98-4	['862812-98-4', 'IKK-3 Inhibitor', 'GSK319347A', 'CAY10576', 'GSK-319347A', 'IKK-3 Inhibitor IX', 'GSK 319347A', '5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-[[2-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarbonitrile', '5-(5,6-DIMETHOXYBENZIMIDAZOL-1-YL)-3-(2-METHANESULFONYL-BENZYLOXY)-THIOPHENE-2-CARBONITRILE', 'MLS006010828', 'CHEMBL373751', 'SCHEMBL3413628', 'BDBM27452', 'CHEBI:91459', 'DTXSID30469666', 'LDTAHRLHGHFHKP-UHFFFAOYSA-N', 'HMS3229F19', 'HMS3303L12', 'HMS3305M09', 'BCP24906', 'NSC756172', 'AKOS002364333', 'CS-0047', 'NSC-756172', 'NCGC00242056-01', 'NCGC00242056-02', '5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(2-methanesulfonylphenyl)methoxy]thiophene-2-carbonitrile', 'benzimidazole-thiophene carbonitrile, 12e', 'HY-14682', 'MS-28676', 'SMR004701755', 'F82224', 'AB01092120-01', 'BRD-K51781482-001-02-1', 'Q27163301', '5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(2-methylsulfonylphenyl)methoxy]-2-thiophenecarbonitrile', '5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile', '5-[5,6-Bis(methyloxy)-1H-benzimidazol-1-yl]-3-({[2-(methylsulfonyl)phenyl]methyl}oxy)-2-thiophenecarbonitrile', 'EC-000.2375', '2-Thiophenecarbonitrile, 5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[2-(methylsulfonyl)phenyl]methoxy]-', '5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(methylsulfonyl)benzyl]oxy}thiophene-2-carbonitrile', '862812-98-4', 'GSK319347A', '862812-98-4']	469.076613	1.7352900000000002	both	mcebio	pluskal_mce_1D1_M2_id
LYDKDODJIBQNLK-UHFFFAOYSA-N	LYDKDODJIBQNLK	FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12	FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12	JNJ-46281222	['JNJ-46281222', '1254980-38-5', '3-(cyclopropylmethyl)-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine', 'CHEMBL3947764', '3-(cyclopropylmethyl)-7-((4-phenylpiperidin-1-yl)methyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine', 'SCHEMBL750114', 'GTPL8947', 'LYDKDODJIBQNLK-UHFFFAOYSA-N', 'EX-A7783', 'BDBM50194613', 'AKOS040741897', 'MS-27175', 'HY-120530', 'CS-0078280', 'JNJ-46281222', 'JNJ-46281222', '1254980-38-5']	414.203131	4.6471500000000034	positive	mcebio	pluskal_mce_1D1_M2_id
XXJXHXJWQSCNPX-UHFFFAOYSA-N	XXJXHXJWQSCNPX	CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1	CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1	darovasertib	['darovasertib', 'LXS196', '1874276-76-2', 'LXS-196', 'NVP-LXS196', 'IDE-196', 'NVP-LXS-196', 'IDE196', 'Darovasertib [USAN]', '3-amino-N-(3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl)-6-(3-(trifluoromethyl)pyridin-2-yl)pyrazine-2-carboxamide', 'E0YF0M8O09', '3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide', '2-Pyrazinecarboxamide, 3-amino-N-(3-(4-amino-4-methyl-1-piperidinyl)-2-pyridinyl)-6-(3-(trifluoromethyl)-2-pyridinyl)-', 'DAROVASERTIB [INN]', 'UNII-E0YF0M8O09', 'DAROVASERTIB [WHO-DD]', 'CHEMBL3982723', 'LXS196;IDE196', 'SCHEMBL17506262', 'C22H23F3N8O', 'GTPL11186', 'BDBM251460', 'BCP20781', 'EX-A2690', 'ZZC27676', 'NSC800030', 's6723', 'ZB1591', 'AKOS040758778', 'CS-7529', 'NSC-800030', 'Example 9 [WO2016020864A1]', 'AC-36337', 'WS-01966', 'HY-101569', 'D85524', 'US9452998, 9', 'Q29213686', '(6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide', 'W39', 'darovasertib', 'LXS196', '1874276-76-2']	472.194692	1.4732300000000005	positive	mcebio	pluskal_mce_1D1_M2_id
UYJZZVDLGDDTCL-UHFFFAOYSA-N	UYJZZVDLGDDTCL	CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12	CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12	PJ34	['PJ34', '344458-19-1', 'pj-34', 'N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE', '2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide', '2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide', 'Acetamide, N-(5,6-dihydro-6-oxo-2-phenanthridinyl)-2-(dimethylamino)-', 'CHEMBL372303', 'P34', 'N-(5,6-dihydro-6-oxo-2-phenanthridinyl)-2-(dimethylamino)acetamide', 'PJ 34', 'UYJZZVDLGDDTCL-UHFFFAOYSA-N', 'PJ34 free base', 'PJ34(free base)', '1xk9', 'NA92ZAR7N2', 'SCHEMBL422317', 'BDBM27497', 'GTPL11348', 'CHEBI:167900', 'DTXSID201339305', 'HMS3651B06', 'BCP07990', 'EX-A3801', 'HY-13688A', 'AKOS030229047', 'CS-1463', 'DB08348', 'SB19292', 'NCGC00370866-10', 'AS-76486', 'FT-0722456', 'NS00068150', 'SW219891-2', 'A857703', 'BRD-K11853856-003-01-3', 'Q27097563', '2-(dimethylaminoacetylamino)-5,6-dihydrophenanthridine-6-one', '2-(dimethylamino)-N-(5,6-dihydro-6-oxophenanthridin-2yl)acetamide', '2-Dimethylamino-N-(6-oxo-5,6-dihydro-phenanthridin-2-yl)-acetamide', 'N-(6-oxo-5,6-dihydro- phenanthridin-2-yl)-N,N-dimethylacetamide', 'N(2),N(2)-dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide', 'N-(5,6-Dihydro-6-oxo-2-phenanthridinyl)-2-(dimethylamino)-acetamide', 'N-(5,6-dihydro-6-oxophenanthridine-2-yl)-2-(dimethylamino)acetamide', 'n-(6-oxo-5,6-dihydrophenanthridin-2-yl)-2-(n,n-dimethylamino)acetamide', 'N~2~,N~2~-dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide', 'N-(6-Oxo-5,6-dihydrophenanthridin-2-yl)-2-(N,N-dimethylamino)acetamide;PJ34', '356042-41-6', 'Ibrutinib (PCI32765 pound(c)', 'DA-42692', '344458-15-7', 'PJ34 (hydrochloride)', 'PJ34 hydrochloride', 'PJ34 HCl', '2-(Dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrochloride', 'PJ 34 Hydrochloride', 'PARP Inhibitor VIII, PJ34', 'PJ-34 HCl', 'PJ-34 hydrochloride', 'PJ 34 HCl', 'VHK9YBZ6SB', '2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide;hydrochloride', 'N-(6-Oxo-5,6-dihydrophenanthridin-2-yl)-2-(N,N-dimethylamino)acetamide Hydrochloride', '344458-15-7 (HCl)', '1-(Dimethylamino)-3-(6-hydroxyphenanthridin-2-yl)propan-2-one hydrochloride', '2-(Dimethylamino)-N-(6-hydroxyphenanthridin-2-yl)acetamide hydrochloride', 'Acetamide, N-(5,6-dihydro-6-oxo-2-phenanthridinyl)-2-(dimethylamino)-, hydrochloride (1:1)', 'N-(6-Oxo-5,6-dihydrophenanthridin-2-yl)-(N,N-dimethylamino)acetamide hydrochloride', 'PJ34hydrochloride', 'PJ34 monohydrochloride', 'UNII-VHK9YBZ6SB', 'C17H17N3O2.HCl', 'SCHEMBL5074001', 'CHEMBL3233481', 'DTXSID30587910', 'EX-A251', 'CHEBI:167904', 'BCP02366', 'HB1474', 'MFCD16618379', 'N-(5,6-Dihydro-6-oxo-2-phenanthridinyl)-2-acetamide hydrochloride', 's7300', 'AKOS016012781', 'CCG-267823', 'CS-1462', 'AC-32739', 'AS-72775', 'HY-13688', 'FT-0673962', 'SW219891-1', 'A874967', 'J-019612', '2-(dimethylamino)-n-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hcl', 'N(2),N(2)-dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide hydrochloride', 'N(2),N(2)-dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide--hydrogen chloride', 'N,N-dimethyl-2-oxo-2-[(6-oxo-5,6-dihydrophenanthridin-2-yl)amino]ethan-1-aminium chloride', 'N,N-dimethyl-2-oxo-2-[(6-oxo-5,6-dihydrophenanthridin-2-yl)amino]ethanaminium chloride', 'n-(6-oxo-5,6-dihydro-phenanthridin-2-yl)-n,n-dimethylacetamide hydrochloride', '2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrochloride;PJ34 hydrochloride', 'N~2~,N~2~-Dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide--hydrogen chloride (1/1)', 'PJ34', 'PJ34 (hydrochloride)', '344458-15-7']	295.132077	1.84384	positive	mcebio	pluskal_mce_1D1_M2_id
WZXHSWVDAYOFPE-UHFFFAOYSA-N	WZXHSWVDAYOFPE	COc1cc(Br)c2oc(C3CCNCC3)cc2c1	COc1cc(Br)c2oc(C3CCNCC3)cc2c1	Brofaromine	['Brofaromine', '63638-91-5', 'Consonar', 'Brofaromine [INN]', 'Brofarmine', 'CGP 11305A', '4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidine', '4-(7-Bromo-5-methoxy-2-benzofuranyl)piperidine', '6WV4B8Q07H', 'CHEMBL160347', 'Brofaremine', 'Brofaromine (INN)', '4-(7-Bromo-5-methoxy-benzofuran-2-yl)-piperidine', 'Brofarominum [Latin]', 'Brofaromina [Spanish]', 'Brofaromina', 'Brofarominum', 'CGP 11305', 'UNII-6WV4B8Q07H', 'Consonar (TN)', 'BROFAROMINE [MART.]', 'SCHEMBL34526', 'BROFAROMINE [WHO-DD]', 'Piperidine, 4-(7-bromo-5-methoxy-2-benzofuranyl)-', 'DTXSID10213008', 'WZXHSWVDAYOFPE-UHFFFAOYSA-N', 'BDBM50288969', 'AKOS040732665', 'CS-6637', 'DB13876', 'HY-13339', 'MS-24502', 'NS00068067', 'D02560', '4-(7-bromo-5-methoxybenzofuran-2-yl)piperidine', '4-(7-bromo-5-methoxy-2-benzofuranyl)-piperidine', '4-(7-bromo-5-methoxybenzofuran-2-yl)-piperidine', 'Q2374514', 'Z1873789480', 'DB-112850', 'Brofaromine', 'Brofaromine', '63638-91-5']	309.036441	2.725360000000001	positive	mcebio	pluskal_mce_1D1_M2_id
MGGBYMDAPCCKCT-UHFFFAOYSA-N	MGGBYMDAPCCKCT	COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	ASP3026	"['ASP3026', '1097917-15-1', 'ASP-3026', 'ASP 3026', 'N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine', 'UNII-HP4L6MXF10', 'HP4L6MXF10', '2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine', 'N2-(2-(isopropylsulfonyl)phenyl)-N4-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)-1,3,5-triazine-2,4-diamine', 'N4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine', 'MGGBYMDAPCCKCT-UHFFFAOYSA-N', 'F6O', ""N-(2-METHOXY-4-(4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL)PHENYL)-N'-(2-(PROPAN-2-YLSULFONYL)PHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE"", ""N-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N'-[2-(propan-2-ylsulfonyl)phenyl]-1,3,5-triazine-2,4-diamine"", 'MLS006011176', 'GTPL7740', 'SCHEMBL2827739', 'CHEMBL3545360', 'DTXSID90149038', 'EX-A140', 'ASP 3026 [WHO-DD]', 'CHEBI:167650', 'HMS3673C17', 'ASP3026?', 'BCP06436', 'XTB91715', 'MFCD21609265', 'NSC765865', 'NSC799336', 's8054', 'AKOS025142083', 'CCG-270132', 'CS-0787', 'DB12729', 'NSC-765865', 'NSC-799336', 'SB19387', 'NCGC00345791-01', 'NCGC00345791-09', '4-N-[2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine', 'AC-28466', 'AS-16959', 'HY-13326', 'SMR004702945', 'FT-0755075', 'NS00072891', 'J-523409', 'Q27074543', '1,3,5-TRIAZINE-2,4-DIAMINE, N2-(2-METHOXY-4-(4-(4-METHYL-1-PIPERAZINYL)-1-PIPERIDINYL)PHENYL)-N4-(2-((1-METHYLETHYL)SULFONYL)PHENYL)-', 'N(2)-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N(4)-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine', ""N-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N'-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine"", 'DA-35322', 'ASP3026', 'ASP3026', '1097917-15-1']"	580.294408	1.292230000000002	positive	mcebio	pluskal_mce_1D1_M2_id
JOLJIIDDOBNFHW-UHFFFAOYSA-N	JOLJIIDDOBNFHW	CCCCCCOc1nsnc1C1=CCCN(C)C1	CCCCCCOc1nsnc1C1=CCCN(C)C1	XANOMELINE	['XANOMELINE', '131986-45-3', '3-(Hexyloxy)-4-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole', 'LY 246708', 'LY-246708', 'LY246708', '3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole', '9ORI6L73CJ', 'CHEMBL21536', 'CHEBI:10056', 'LY-246708 FREE BASE', '5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine', 'Xanomeline (USAN)', 'MFCD00867179', 'XANOMELINE [USAN]', 'C14H23N3OS', 'Pyridine, 3-(4-(hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methyl-', 'Pyridine, 3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl-', 'Xanomeline [USAN:INN]', 'UNII-9ORI6L73CJ', 'Lumeron', 'Memcor', 'Hexyloxy-TZTP', 'XANOMELINE [MI]', 'XANOMELINE [INN]', 'GTPL57', '3-(4-(Hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methylpyridine', 'XANOMELINE [MART.]', 'XANOMELINE [WHO-DD]', 'SCHEMBL121046', 'DTXSID60157286', 'JOLJIIDDOBNFHW-UHFFFAOYSA-N', 'BCP31492', 'EX-A6592', 'BDBM50003359', 'AKOS016007489', 'DB15357', 'SB18821', 'NNC-11-0232', 'DS-15663', 'SY111357', 'HY-105182', 'CS-0025224', 'FT-0602214', 'NS00122598', 'C72296', 'D06330', 'A888347', 'L000694', 'Q8042940', 'LY-246708; LY246708; LY 246708', '3-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-5,6-dihydro-2H-pyridine', '(5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine', '3-(4-hexyloxy-1 ,2,5-thiadiazol-3-yl)-1 ,2,5,6-tetrahydro-1-methyl-pyridine', '3-(Hexyloxy)-4-(1-methyl-1,2,5,6-tetrahydro-3-pyridyl)-1,2,5-thiadiazole', '5-(4-Hexyloxy-[1,2,5]thiadiazol-3-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine; oxalic acid', '5-[4-(Hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine, AldrichCPR', '1018845-70-9', 'XNO', '5-(4-HEXYLOXY-[1,2,5]THIADIAZOL-3-YL)-1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDINE', '141064-23-5', 'Xanomeline (oxalate)', 'XANOMELINE OXALATE', 'Xanomelineoxalate', 'Xanomeline oxalate [MI]', 'LY246708 (oxalate)', 'JF5A0PK3G5', 'CHEMBL73149', '3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid', 'Pyridine, 3-(4-(hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methyl-, ethanedioate (1:1)', '3-[4-(Hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methylpyridineoxalate', 'UNII-JF5A0PK3G5', 'Pyridine, 3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl-, ethanedioate (1:1)', 'LY246708 oxalate', 'SCHEMBL6911783', 'DTXSID90596482', 'BCP11070', 'MFCD12828778', 'AKOS024457691', 'AKOS025243722', '3-[4-(HEXYLOXY)-1,2,5-THIADIAZOL-3-YL]-1,2,5,6-TETRAHYDRO-1-METHYLPYRIDINE OXALATE', 'HY-13410', 'MS-25988', 'A910997', 'J-007454', 'Q27281485', '3-(Hexyloxy)-4-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole oxalate', '3-[4-(Hexyloxy)-1,2,5-thiadiazol-3- yl]-1,2,5,6-tetrahydro-1-methylpyridine oxalate', 'Oxalic acid--5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine (1/1)', 'XANOMELINE', 'Xanomeline (oxalate)', '141064-23-5']	281.156183	2.698980000000001	positive	mcebio	pluskal_mce_1D1_M2_id
GPKJTRJOBQGKQK-MRXNPFEDSA-N	GPKJTRJOBQGKQK	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	(R)-quinacrine	['(R)-quinacrine', 'L-Atabrine', '(4R)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine', '139345-03-2', '1jqe', 'NCIMech_000857', 'SCHEMBL17704776', 'CHEBI:49845', 'CCG-35850', 'QUN', 'NS00116194', 'EN300-27694458', 'Q27104729', '6-chloro-N-[(2R)-5-(diethylamino)pentan-2-yl]-2-methoxyacridin-9-amine', '(4R)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine', '(4R)-N~4~-(6-chloro-2-methoxyacridin-9-yl)-N~1~,N~1~-diethylpentane-1,4-diamine', '56100-42-6', 'l-Atabrine dihydrochloride', 'l-Atabrine2HCl', 'l-Atabrine 2HCl', 'HY-13735C', 'MS-28761', 'CS-0040941', '(4R)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride', '(R)-quinacrine', 'l-Atabrine dihydrochloride', '56100-42-6']	399.20774	4.272540000000003	both	mcebio	pluskal_mce_1D1_M2_id
ISRUGXGCCGIOQO-UHFFFAOYSA-N	ISRUGXGCCGIOQO	CNC(=O)Oc1ccccc1OC(C)C	CNC(=O)Oc1ccccc1OC(C)C	propoxur	['propoxur', '114-26-1', 'Baygon', '2-Isopropoxyphenyl methylcarbamate', 'Aprocarb', 'Propoxure', 'Sendran', 'Propoxylor', 'Blattanex', 'Blattosep', 'Mrowkozol', 'Propotox', 'Suncide', 'Bolfo', 'Boruho', 'Brygou', '2-Isopropoxyphenyl N-methylcarbamate', 'Dalf dust', 'Invisi-Gard', 'Arprocarb', 'Isocarb', 'Propyon', 'Rhoden', 'Bifex', 'Boruho 50', 'IPMC', 'o-Impc', 'Tugon fliegenkugel', 'Unden (Pesticide)', 'Bayer B 5122', 'Bayer 39007', 'Propoksuru', 'Chemagro 9010', 'Unden 50PM', 'PHC 7', '2-(1-Methylethoxy)phenol methylcarbamate', 'Bay 9010', 'ENT 25,671', 'Phenol, 2-(1-methylethoxy)-, methylcarbamate', 'O-(2-Isopropoxyphenyl) N-methylcarbamate', 'BAY 5122', 'o-Isopropoxyphenyl N-methylcarbamate', 'BAY 39007', 'Phenol, o-isopropoxy-, methylcarbamate', '2-(1-methylethoxy)phenyl methylcarbamate', 'CHEBI:34938', 'o-Isopropoxyphenyl methylcarbamate', '2-Isopropoxyphenyl-N-methylcarbamat', 'Carbamic acid, methyl-, o-isopropoxyphenyl ester', 'NSC-379584', '2-Methylethoxyphenyl carbamate', '2-(1-Methylethoxy)phenyl N-methylcarbamate', 'BFH029TL73', '(2-propan-2-yloxyphenyl) N-methylcarbamate', 'DTXSID7021948', '2-(propan-2-yloxy)phenyl methylcarbamate', '2-[(1-methylethyl)oxy]phenyl methylcarbamate', 'PHC (carbamate)', 'DTXCID301948', 'Propoksuru [Polish]', 'Caswell No. 508', 'CAS-114-26-1', 'NSC 379584', 'CCRIS 1392', 'HSDB 603', 'OMS-33', 'Propoxur [INN:BAN]', 'EINECS 204-043-8', 'EPA Pesticide Chemical Code 047802', 'BRN 1879891', 'UNII-BFH029TL73', 'Pillargon', 'Propogon', 'Boygon', 'AI3-25671', 'OMS 33', '2-Isopropoxyphenyl-N-methylcarbamat [German]', 'Propoxur (BAN)', 'Bolfo (TN)', 'Spectrum_001923', 'PROPOXUR [HSDB]', 'SpecPlus_000554', 'PROPOXUR [JAN]', 'PROPOXUR [MI]', 'Spectrum2_001232', 'Spectrum3_000857', 'Spectrum4_000697', 'Spectrum5_002032', 'PROPOXUR [MART.]', 'SCHEMBL27794', 'BSPBio_002473', 'KBioGR_001193', 'KBioSS_002465', 'SPECTRUM330066', 'MLS002207242', 'BIDD:ER0307', 'DivK1c_006650', 'SPBio_001104', 'Isopropoxyphenyl methylcarbamate', 'CHEMBL446060', 'ISRUGXGCCGIOQO-UHFFFAOYSA-', 'KBio1_001594', 'KBio2_002458', 'KBio2_005026', 'KBio2_007594', 'KBio3_001973', 'HMS3264G19', 'Pharmakon1600-00330066', 'HY-B0916', '2-Isopropoxyphenyl-N-methylcarbamate', 'N-Methyl-2-isopropoxyphenylcarbamate', 'Tox21_201968', 'Tox21_301207', 'BDBM50064617', 'CCG-39115', 'MFCD00055455', 'NSC379584', 'NSC755890', 'AKOS015889907', 'NSC-755890', 'NCGC00094544-01', 'NCGC00094544-02', 'NCGC00094544-03', 'NCGC00094544-04', 'NCGC00094544-05', 'NCGC00094544-06', 'NCGC00094544-07', 'NCGC00255104-01', 'NCGC00259517-01', 'AS-50078', 'SMR000778062', '2-(1-Methylethoxy)phenyl methyl carbamate', 'SBI-0052551.P002', 'FT-0603314', 'NS00010600', 'P2894', 'Propoxur, PESTANAL(R), analytical standard', 'D08442', 'O10810', 'AB00053059_04', 'Q411303', 'SR-01000872751', 'J-003071', 'SR-01000872751-1', 'Phenol, 2-(1-methylethoxy)-, 1-(N-methylcarbamate)', 'Carbamic acid, methyl-, 2-(1-methylethoxy)phenyl ester', 'InChI=1/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)', 'PHC', 'Propoxur-[d3]', 'DB-041207', 'propoxur', 'Propoxur', '114-26-1']	209.105193	1.2671800000000002	missing	mcebio	pluskal_mce_1D1_M2_id
JZQKKSLKJUAGIC-UHFFFAOYSA-N	JZQKKSLKJUAGIC	CC(C)NCC(O)COc1c2cc[nH]c2ccc1	CC(C)NCC(O)COc1c2cc[nH]c2ccc1	pindolol	['pindolol', '13523-86-9', 'Visken', 'Betapindol', 'Prinodolol', 'Carvisken', 'Durapindol', 'Pinbetol', 'Calvisken', 'Decreten', 'Pectobloc', 'Pynastin', 'Blocklin L', 'Glauco-visken', 'LB-46', 'Pindololum', 'Blocklin-L', 'DL-Pindolol', 'Glauco-Viskin', 'Blockin L', '(+-)-Pindolol', '(rs)-pindolol', 'LB 46', 'Apo-pindol', '4-(2-Hydroxy-3-isopropylaminopropoxy)-indole', 'Pindololum [INN-Latin]', '1-(1H-Indol-4-yloxy)-3-[(1-methylethyl)amino]-2-propanol', '1-(Indol-4-yloxy)-3-(isopropylamino)-2-propanol', 'CCRIS 9215', '1-((1-Methylethyl)amino)-3-(4-indolyloxy)-2-propanol', '1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol', 'HSDB 6539', 'Dl-lb-46', 'UNII-BJ4HF6IU1D', 'BJ4HF6IU1D', '1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol', 'EINECS 236-867-9', 'EINECS 244-623-8', '4-(3-(Isopropylamino)-2-hydroxypropoxy)indole', 'NSC-757276', '1-(1H-Indol-4-yloxy)-3-((1-methylethyl)amino)-2-propanol', 'BRN 1536506', 'CHEBI:8214', '2-Propanol, 1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]-', 'DTXSID8023476', '2-Propanol, 1-(1H-indol-4-yloxy)-3-((1-methylethyl)amino)-', '2-Propanol, 1-(4-indolyloxy)-3-(isopropylamino)-', '(+/-)-PINDOLOL', '1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)-propan-2-ol', 'DTXCID603476', '1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol', 'Prindolol', '2-Propanol, 1-(1H-indol-4-yloxy)-3-(1-methylethyl)amino-', 'VISKAZIDE COMPONENT PINDOLOL', '5-21-03-00017 (Beilstein Handbook Reference)', 'Pindolol [USAN:USP:INN:BAN:JAN]', 'PINDOLOL COMPONENT OF VISKAZIDE', 'NSC 757276', 'NCGC00015786-11', '1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol', 'Pindololum (INN-Latin)', 'PINDOLOL (MART.)', 'PINDOLOL [MART.]', '(+/-)-LB-46', 'PINDOLOL (USP-RS)', 'PINDOLOL [USP-RS]', 'DL-4-[2-Hydroxy-3-(isopropylamino)propoxy]indole', '4-(2-HYDROXY-3-ISOPROPYLAMINOPROPOXY)INDOLE', 'PINDOLOL (EP MONOGRAPH)', 'PINDOLOL [EP MONOGRAPH]', 'PINDOLOL (USP MONOGRAPH)', 'PINDOLOL [USP MONOGRAPH]', 'Blocklin', 'N-(2-HYDROXY-3-(1H-INDOL-4-YLOXY)PROPYL)-N-ISOPROPYLAMINE', 'Pindolol (USAN:USP:INN:BAN:JAN)', 'Carvisken (TN)', 'SMR000059120', 'Blocklin-L (TN)', 'Visken (TN)', 'SR-01000000027', 'pindololo', '1-(1H-indol-4-yloxy)-3-((propan-2-yl)amino)propan-2-ol', 'DL-4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)INDOLE', '1-(1H-indol-4-yloxy)-3-((1-methylethyl)amino)propan-2-ol', 'DL-LB 46', 'Prestwick_397', 'CAS-13523-86-9', '1-(1H-Indol-4-yloxy)-3-(isopropylamino)-2-propanol', 'Spectrum_001109', '(-)-Pindolol; (S)-(-)-Pindolol; S-Pindolol', '(1)-1-(1H-Indol-4-yloxy)-3-(isopropylamino)propan-2-ol', 'PINDOLOL [HSDB]', 'PINDOLOL [USAN]', 'PINDOLOL [INN]', 'PINDOLOL [JAN]', 'PINDOLOL [MI]', 'PINDOLOL [VANDF]', '(.+/-.)-Pindolol', 'Prestwick0_000090', 'Prestwick1_000090', 'Prestwick2_000090', 'Prestwick3_000090', 'Spectrum2_001285', 'Spectrum3_000547', 'Spectrum4_000479', 'Spectrum5_001266', 'CHEMBL500', 'GTPL91', 'PINDOLOL [WHO-DD]', 'PINDOLOL,(-)', 'P 0778', 'P-6820', 'SCHEMBL5219', 'Lopac0_000955', 'Oprea1_770884', 'BSPBio_000020', 'BSPBio_002193', 'KBioGR_000958', 'KBioSS_001589', 'MLS000069496', 'MLS002548891', 'DivK1c_000837', 'SPECTRUM1500488', 'Pindolol (JP17/USP/INN)', 'SPBio_001289', 'SPBio_001959', 'PINDOLOL [ORANGE BOOK]', '2-Propanol, 1-(indol-4-yloxy)-3-(isopropylamino)-', 'BPBio1_000022', '1-((1H-indol-4-yl)oxy)-3-(isopropylamino)propan-2-ol', 'HMS502J19', 'KBio1_000837', 'KBio2_001589', 'KBio2_004157', 'KBio2_006725', 'KBio3_001693', 'C07AA03', 'NINDS_000837', '2-Propanol, 1-(indol-4-yloxy)-3-(isopropylamino)-, (+-)-', 'HMS1568A22', 'HMS1920H16', 'HMS2089I21', 'HMS2091P20', 'HMS2095A22', 'HMS3259I07', 'HMS3262P12', 'HMS3267K17', 'HMS3369E14', 'HMS3414J03', 'HMS3678H21', 'HMS3712A22', 'HMS3742C07', 'HMS3885N04', 'Pharmakon1600-01500488', 'HY-B0982', 'Pindolol, >=98% (TLC), powder', 'Tox21_110221', 'Tox21_500955', 'BDBM50019443', 'CCG-39223', 'MFCD00010530', 'NSC757276', 'PDSP1_000771', 'PDSP1_000772', 'PDSP2_000759', 'PDSP2_000760', 'AKOS015969756', 'Tox21_110221_1', 'CS-4473', 'DB00960', 'LP00955', 'NC00467', 'SB17015', 'SDCCGSBI-0050929.P005', 'IDI1_000837', 'NCGC00015786-06', 'NCGC00015786-07', 'NCGC00015786-08', 'NCGC00015786-09', 'NCGC00015786-10', 'NCGC00015786-13', 'NCGC00015786-14', 'NCGC00015786-16', 'NCGC00015786-20', 'NCGC00015786-22', 'NCGC00024925-03', 'NCGC00024925-04', 'NCGC00024925-05', 'NCGC00024925-06', 'NCGC00024925-07', 'NCGC00261640-01', 'BS-42390', 'SBI-0050929.P004', '4-(3-Isopropylamino-2-hydroxypropoxy)indole', 'AB00052072', 'EU-0100955', 'FT-0673907', 'NS00007947', 'SW196641-3', 'C07445', 'C90604', 'D00513', 'AB00052072-11', 'AB00052072_12', 'AB00052072_13', '1-(4-Indolyloxy)-3-(isopropylamino)-2-propanol', 'EN300-18518413', 'L000006', 'Q418101', 'SR-01000000027-2', 'SR-01000000027-4', 'SR-01000000027-5', 'SR-01000000027-7', '1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol', 'BRD-A97701745-001-05-3', 'BRD-A97701745-001-09-5', '1-(1H-Indol-4-yloxy)-3-(isopropylamino)-2-propanol #', 'Pindolol, European Pharmacopoeia (EP) Reference Standard', '(+/-)-4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)INDOLE', '1-(1H-Indol-4-yloxy)-3-)(1-methylethyl)amino)-2-propanol', '1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol(pindolol)', 'Pindolol, United States Pharmacopeia (USP) Reference Standard', '(2RS)-1-(1H-Indol-4-yloxy)-3-(1-methylethyl)aminopropan-2-ol', '1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol((-)-Pindolol)', '(+/-)-Pindolol-d7(iso-propyl-d7)', 'pindolol', 'Pindolol', '13523-86-9']	248.152478	1.0147699999999995	positive	mcebio	pluskal_mce_1D1_M2_id
BRBKOPJOKNSWSG-UHFFFAOYSA-N	BRBKOPJOKNSWSG	NC(N)=NS(=O)(=O)c1ccc(N)cc1	NC(N)=NS(=O)(=O)c1ccc(N)cc1	sulfaguanidine	"['sulfaguanidine', '57-67-0', 'Sulphaguanidine', 'Sulfaguanidin', 'Sulfaguine', 'Guanicil', 'Sulfanilylguanidine', 'Sulfanilguanidine', 'Sulfoguanidine', 'Sulfaguanil', 'Sulfoguanil', 'Sulfoguanyl', 'Abiguanil', 'Guanidan', 'Sulfentidine', 'Aterian', 'Ganidan', 'Guamide', 'Orgaguanidon', 'Sulfaguanidinum', 'Sulfoguenil', 'Sulfoquanidine', 'N1-Amidinosulfanilamide', 'Resulfon', 'Suganyl', 'Diacta', 'Ruocid', 'Sulgin', 'N-Guanylsulfanilamide', 'S-Guanidine', '1-Sulfanilylguanidine', '2-(4-aminophenyl)sulfonylguanidine', 'Sulfaguanidina', 'Shigatox', 'Guanidine, sulfanilyl-', 'p-Aminobenzenesulfonylguanidine', 'Benzenesulfonamide, 4-amino-N-(aminoiminomethyl)-', 'p-Aminobenzenesulfoguanidide', 'RP 2275', '4-Amino-N-(aminoiminomethyl)benzenesulfonamide', '4-amino-N-carbamimidoylbenzenesulfonamide', '1-((p-Aminophenyl)sulfonyl)guanidine', 'Sulfanilamide, n(sup1)-amidino-', '((p-Aminophenyl)sulfonyl)guanidine', 'Sulfanilamide, N1-amidino-', '((4-Aminophenyl)sulfonyl)guanidine', 'Sulfaguanidine [INN]', 'Sulfaguamidine', '4-Amino-N-(diaminomethylene)benzenesulfonamide', 'A-307', 'N-p-Aminobenzenesulphonylguanidine monohydrate', '4-Aminobenzenesulfonylguanidine', 'Emerin (pharmaceutical)', '1-(4-aminophenyl)sulfonylguanidine', 'NSC-14041', 'Benzenesulfonamide, 4-amino-N-(diaminomethylene)-', 'CHEMBL338802', 'DTXSID1023609', '15XQ8043FN', 'N-(4-aminobenzenesulfonyl)guanidine', 'Sulfaguanidine (INN)', 'CAS-57-67-0', 'NCGC00016252-01', 'Solfaguanidina', 'Sulginum', '4-Amino-N-diaminomethylene-benzenesulfonamide', '6190-55-2', 'DTXCID103609', 'Solfaguanidina [DCIT]', '[(p-Aminophenyl)sulfonyl]guanidine', '[(4-Aminophenyl)sulfonyl]guanidine', '1-[(p-Aminophenyl)sulfonyl]guanidine', 'Sulfaguanidinum [INN-Latin]', 'N(sup 1)-Guanylsulfanilamide', 'Sulfaguanidina [INN-Spanish]', 'N(sup 1)-Amidinosulfanilamide', 'Emerin (pharmaceutical) (VAN)', 'N1-Guanylsulfanilamide', 'SR-01000000167', 'EINECS 200-345-9', 'NSC 14041', '4-amino-N-[amino(imino)methyl]benzenesulfonamide', '61116-95-8', 'N(sup1)-Guanylsulfanilamide', 'N(sup1)-Amidinosulfanilamide', 'N(sup 1)-(Diaminomethylene)sulfanilamide', 'UNII-15XQ8043FN', 'Sulfaguanidine [INN:BAN:NF]', 'AI3-01048', '4-Amino-N-guanylbenzenesulfonamide', 'Sulfanilamide, N(sup 1)-amidino-', 'Ulfaguanidine,(S)', 'Prestwick_429', '2-sulfanilylguanidine', 'Spectrum_001412', 'N1-Guanidylsulfanilamide', 'amino[(4-aminophenyl)sulfonyl]carboxamidine', 'N-1-Amidinosulfanilamide', 'WLN: ZR DSWMYZUM', 'Prestwick0_000010', 'Prestwick1_000010', 'Prestwick2_000010', 'Prestwick3_000010', 'Spectrum2_001420', 'Spectrum3_001456', 'Spectrum4_000429', 'Spectrum5_001197', 'SULFAGUANIDINE [MI]', '4-amino-N-(diaminomethylidene)benzenesulfonamide', 'SCHEMBL93639', 'SCHEMBL93640', '4-aminophenylsulfonylguanidine', 'BSPBio_000019', 'BSPBio_002951', 'KBioGR_000758', 'KBioSS_001892', 'MLS000069712', 'DivK1c_000633', 'SPECTRUM1501146', 'SPBio_001500', 'SPBio_001940', 'SULFAGUANIDINE [MART.]', 'BPBio1_000021', 'SULFAGUANIDINE [WHO-DD]', 'CHEBI:94621', 'GTPL12639', 'HMS501P15', 'KBio1_000633', 'KBio2_001892', 'KBio2_004460', 'KBio2_007028', 'KBio3_002451', 'NINDS_000633', 'HMS1568A21', 'HMS1921J19', 'HMS2092H05', 'HMS2095A21', 'HMS3652J05', 'HMS3712A21', 'Pharmakon1600-01501146', '4-Amino-N-amidinobenzenesulfonamide', 'HY-B1267', 'NSC14041', 'SULFAGUANIDINE [EP IMPURITY]', 'Tox21_110329', 'BDBM50027795', 'CCG-38973', 'MFCD00038136', 'NSC757861', 's4175', 'SULFAGUANIDINE [EP MONOGRAPH]', 'AKOS000121440', 'AKOS000319495', ""N''-(4-aminobenzenesulfonyl)guanidine"", 'Sulfanilamide, N1-(diaminomethylene)-', 'Tox21_110329_1', '2-[(4-Aminobenzene)sulfonyl]guanidine', 'CS-4677', 'DB13726', 'NSC-757861', 'IDI1_000633', 'SMP1_000283', 'NCGC00018234-01', 'NCGC00018234-02', 'NCGC00018234-03', 'NCGC00018234-04', 'NCGC00018234-05', 'NCGC00018234-07', 'NCGC00024191-03', 'NCGC00024191-04', 'AC-10943', 'SMR000058191', 'SBI-0051658.P002', 'SBI-0051658.P003', '4-Amino-N-carbamimidoylbenzene-1-sulfonamide', 'AB00052220', 'NS00000003', 'SULFADIAZINE IMPURITY C [EP IMPURITY]', 'SW196658-2', 'EN300-34321', 'SULFADIMIDINE IMPURITY C [EP IMPURITY]', 'D02437', 'F85238', 'Sulfaguanidine 1000 microg/mL in Acetonitrile', 'AB00052220_15', 'AB00052220_16', '4-amino-N-(amino-imino-methyl)-benzenesulfonamide', '8R-0841', 'A914921', 'Q414886', 'Sulfaguanidine, VETRANAL(TM), analytical standard', '1N-amino(imino)methyl-4-amino-1-benzenesulfonamide', 'SR-01000000167-2', 'SR-01000000167-3', 'SR-01000000167-4', 'W-105451', '4-amino-N-[(E)-amino(imino)methyl]benzenesulfonamide', '4-amino-N-[(Z)-amino(imino)methyl]benzenesulfonamide', 'Z56758608', '1-Amino-4-(([amino(imino)methyl]amino)sulfonyl)benzene #', 'Sulfaguanidine, European Pharmacopoeia (EP) Reference Standard', '{[Amino(imino)methyl]amino}(4-aminophenyl)dioxo-lambda6-sulfane', '2-[(dioxidosulfanyl)amino]-1,9-dihydro-6H-purin-6-one[sulfaguanine]', 'QA9', 'ALBB-035791', 'STK031666', 'STK064640', 'Sodium 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide', '4-Amino-N-(aminoiminomethyl)benzenesulfonamide;4-Amino-N-guanylbenzenesulfonamide', 'sulfaguanidine', 'Sulfaguanidine', '57-67-0']"	214.052447	-1.2577199999999988	both	mcebio	pluskal_mce_1D1_M3_id
XRCFXMGQEVUZFC-UHFFFAOYSA-N	XRCFXMGQEVUZFC	COc1ccc(C2C(=O)c3ccccc3C2=O)cc1	COc1ccc(C2C(=O)c3ccccc3C2=O)cc1	anisindione	['anisindione', '117-37-3', 'Miradon', '2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione', 'Anisin indandione', 'Unidone', '2-p-Anisyl-1,3-indandione', 'Andion', 'Anisindiona', 'Anisindionum', '1H-Indene-1,3(2H)-dione, 2-(4-methoxyphenyl)-', '2-(4-Methoxyphenyl)indan-1,3-dione', '2-(p-Methoxyphenyl)indane-1,3-dione', '2-para-Anisyl-1,3-indandione', '2-(p-Methoxyphenyl)-1,3-indandione', '2-(4-methoxyphenyl)indene-1,3-dione', 'SPE 2792', 'Anisindionum [INN-Latin]', 'Anisindiona [INN-Spanish]', 'HSDB 3205', 'UNII-S747T1ERAJ', 'EINECS 204-186-6', 'S747T1ERAJ', 'Anisindione (INN)', 'NSC-759629', 'BRN 1880681', '1,3-Indandione, 2-(p-methoxyphenyl)-', '1,3-Indanedione, 2-(4-methoxyphenyl)-', 'DTXSID3022611', 'CHEBI:133809', 'CHEMBL712', '2-(4-Methoxy-phenyl)-indan-1,3-dione', 'MLS000554135', 'DTXCID102611', '3-08-00-02931 (Beilstein Handbook Reference)', 'MFCD00176194', 'NSC 759629', '2-(4-methoxyphenyl)-2,3-dihydro-1H-indene-1,3-dione', 'NCGC00094969-01', 'SMR000146452', 'ANISINDIONE [INN]', 'Anisindionum (INN-Latin)', 'Anisindiona (INN-Spanish)', 'ANISINDIONE (MART.)', 'ANISINDIONE [MART.]', 'CAS-117-37-3', 'Miradon (TN)', 'SR-01000642873', 'Anisindione [INN:BAN:NF]', 'UNIDIONE', 'Spectrum_001355', 'ANISINDIONE [MI]', 'Opera_ID_1613', 'Spectrum2_000427', 'Spectrum3_001525', 'Spectrum4_000723', 'Spectrum5_000960', 'ANISINDIONE [HSDB]', 'ANISINDIONE [VANDF]', 'Oprea1_729452', 'SCHEMBL49379', 'ANISINDIONE [WHO-DD]', 'BSPBio_002910', 'KBioGR_000986', 'KBioSS_001835', 'MLS001201835', 'DivK1c_000336', 'SPECTRUM1502198', '2-[4-(methyloxy)phenyl]-1H-indene-1,3(2H)-dione', 'SPBio_000414', 'GTPL6960', 'HMS501A18', 'KBio1_000336', 'KBio2_001835', 'KBio2_004403', 'KBio2_006971', 'KBio3_002410', 'ANISINDIONE [ORANGE BOOK]', 'NINDS_000336', 'XRCFXMGQEVUZFC-UHFFFAOYSA-N', 'HMS1921L18', 'HMS2092F04', 'HMS2231B10', 'HMS3369M11', 'Pharmakon1600-01502198', 'HY-B0924', 'Isopropyl N-Acetyl-?-D-glucosamine', 'Tox21_111370', 'BDBM50280155', 'CCG-40244', 'NSC759629', 'AKOS000987728', 'Tox21_111370_1', 'DB01125', 'IDI1_000336', 'NCGC00094969-02', 'NCGC00094969-03', 'NCGC00094969-05', 'BS-52012', 'SY257597', 'SBI-0051739.P002', 'FT-0631668', 'NS00023783', 'SW220113-1', 'D07457', 'E77875', 'AB00052289_10', 'AB00052289_11', 'EN300-7478363', 'J-003611', 'Q3617574', 'SR-01000642873-1', 'SR-01000642873-3', 'SR-01000642873-4', 'Z56175413', '2-(4-methoxyphenyl)indane-1,3-dione', 'ALBB-013687', 'STK363125', 'DB-041366', 'anisindione', 'Anisindione', '117-37-3']	252.078644	2.23146	missing	mcebio	pluskal_mce_1D1_M3_id
VZJFGSRCJCXDSG-UHFFFAOYSA-N	VZJFGSRCJCXDSG	C[N+](C)(C)CCCCCC[N+](C)(C)C	C[N+](C)(C)CCCCCC[N+](C)(C)C	hexamethonium	"['hexamethonium', 'Hexonium', 'Benzohexamethonium', '60-26-4', 'hexamethone', 'hexathonide', 'Hexamethonum', 'Bistrium', 'Hexamethonium ion', ""1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-"", 'Hexamethonium cation', '3C9PSP36Z2', 'CHEBI:5700', 'CHEMBL100622', 'Bitartrate, Hexamethonium', 'DTXSID9045053', ""N,N,N,N',N',N'-hexamethylhexane-1,6-diaminium"", 'Ammonium, hexamethylenebis(trimethyl-', 'NCGC00163239-01', 'trimethyl-[6-(trimethylazaniumyl)hexyl]azanium', 'DTXCID7025053', 'Esametonio', 'CHEMBL332524', 'CAS-60-26-4', 'Esametonio [Italian]', 'Hexamethonium [INN]', 'UNII-3C9PSP36Z2', 'hexamethylenebis(trimethylammonium)', 'Hexane-1,6-bis(trimethylammonium)', 'Hexamethoniumdibromide', 'BRN 1760389', 'Spectrum_001659', 'Prestwick0_000038', 'Prestwick1_000038', 'Prestwick2_000038', 'Prestwick3_000038', 'Spectrum2_001552', 'Spectrum3_000964', 'Spectrum4_001081', 'Spectrum5_001213', 'Lopac-H-0879', 'Lopac-H-2138', 'HEXAMETHONIUM [MI]', 'Lopac0_000613', 'Lopac0_000622', 'SCHEMBL34900', 'BSPBio_000135', 'BSPBio_002567', 'KBioGR_001462', 'KBioSS_002139', 'DivK1c_000663', 'SPBio_001424', 'SPBio_002056', 'HEXAMETHONIUM [WHO-DD]', 'BPBio1_000149', 'GTPL3963', 'KBio1_000663', 'KBio2_002139', 'KBio2_004707', 'KBio2_007275', 'KBio3_001787', 'NINDS_000663', 'Tox21_112036', 'BDBM50038416', 'AKOS032954387', 'Tox21_112036_1', 'CCG-204702', 'DB08960', 'IDI1_000663', 'NCGC00015496-01', 'NCGC00015496-02', 'NCGC00015496-03', 'NCGC00015496-04', 'NCGC00015496-05', 'NCGC00015496-06', 'NCGC00015496-07', 'NCGC00015496-08', 'NCGC00015496-18', 'NCGC00015496-19', 'NCGC00162203-01', 'NCGC00162203-02', '(1,6-trimethyl ammonium)hexane; dibromide', 'SBI-0050595.P004', 'AB00053821', 'NS00003785', 'trimethyl[6-(trimethylazaniumyl)hexyl]azanium', 'trimethyl-[6-(trimethylammonio)hexyl]ammonium', 'C07510', 'AB00053821_08', 'AB00053821_09', 'Q410557', '.ALPHA.,.OMEGA.-BIS(TRIMETHYLAMMONIUM)HEXANE', ""N,N,N,N'''',N'''',N''''-Hexamethyl-1,6-hexanediaminium dibromide"", ""N,N,N,N'''',N'''',N''''-Hexamethylhexane-1,6-diammoniumdibromide"", 'N(SUP 1),N(SUP 1),N(SUP 1),N(SUP 6),N(SUP 6),N(SUP 6)-HEXAMETHYL-1,6-HEXANEDIAMINIUM', '55-97-0', 'Hexamethonium (Bromide)', 'HEXAMETHONIUM BROMIDE', 'Simpatoblock', 'Hexamethonium dibromide', 'Gangliostat', 'Hexamethionium bromide', 'Bistrium bromide', 'Esametina', 'Hexameton', 'Vegolysen', 'Vegolysin', 'Hexonium dibromide', ""1,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-, dibromide"", 'Hexamethylenebis(trimethylammonium bromide)', 'HEXAMETHONE BROMIDE', 'Hexane-1,6-bis(trimethylammonium bromide)', 'Hexamethylenebis(trimethylammonium) bromide', '8J77X3S603', 'NSC-163965', '1,6-Hexanediaminium, N1,N1,N1,N6,N6,N6-hexamethyl-, bromide (1:2)', 'N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium bromide', 'Esametonio bromuro', 'Esametonio bromuro [DCIT]', ""Hexamethonium (dibromure d')"", 'Hexamethonii bromidum', 'Bromuro de hexametonio', ""Bromure d'hexamethonium"", 'Hexamethonii bromidum [INN-Latin]', 'EINECS 200-249-7', ""Bromure d'hexamethonium [INN-French]"", 'Bromuro de hexametonio [INN-Spanish]', 'Hexamethonium bromide [INN:BAN:JAN]', 'NSC 163965', 'SR-01000075320', 'UNII-8J77X3S603', 'Ammonium, hexamethylenebis(trimethyl-, dibromide', ""N,N,N,N',N',N'-Hexamethylhexamethylenediammonium dibromide"", 'Hexamethonium bromide (TN)', 'SCHEMBL143264', 'SPECTRUM1503297', 'HMS502B05', 'DTXSID50883229', 'Hexamethonium bromide (JAN/INN)', 'HEXAMETHONIUM BROMIDE [MI]', 'HMS1922A08', 'HMS3261N06', 'HEXAMETHONIUM BROMIDE [INN]', 'HEXAMETHONIUM BROMIDE [JAN]', 'BCP24467', 'HY-B0569', 'Tox21_500622', 'CCG-39330', 'MFCD00011787', 's4069', 'HEXAMETHONIUM BROMIDE [MART.]', 'AKOS015832953', 'HEXAMETHONIUM BROMIDE [WHO-DD]', 'LP00622', 'NCGC00093993-01', 'NCGC00093993-02', 'NCGC00093993-03', 'NCGC00261307-01', 'AS-57514', 'hexamethylene-bis(trimethylammonium)bromide', 'DB-052826', 'EU-0100622', 'FT-0603235', 'H0481', 'D02204', 'D90883', 'H 0879', 'SR-01000075320-2', 'SR-01000075320-9', 'Q27270624', 'trimethyl[6-(trimethylazaniumyl)hexyl]azanium dibromide', 'trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;dibromide', 'hexamethonium', 'Hexamethonium (Bromide)', '55-97-0']"	202.239802	1.9592	missing	mcebio	pluskal_mce_1D1_M3_id
VQHSOMBJVWLPSR-JVCRWLNRSA-N	VQHSOMBJVWLPSR	OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO	lactitol	['lactitol', '585-86-4', 'D-lactitol', 'Importal', '4-O-beta-D-Galactopyranosyl-D-glucitol', 'lactositol', 'Lactosit', 'Miruhen', 'lactitolum', 'lactobiosit', 'Lactit', 'Lacitol', 'Milchen', 'Finlac dc', 'LACTITOL ANHYDROUS', 'Lactitol acm 50', 'Lacty (saccharide)', 'UNII-L2B0WJF7ZY', 'L2B0WJF7ZY', 'pizensy', 'NSC 231323', 'NSC-231323', 'CCRIS 7077', 'INS NO.966', 'CHEBI:75323', 'HSDB 7970', 'INS-966', 'Lactitolum [INN-Latin]', 'EINECS 209-566-5', 'D-Glucitol, 4-O-beta-D-galactopyranosyl-', 'DTXSID9044247', 'E-966', 'NSC231323', 'Lactitolum (INN-Latin)', 'beta-D-galactopyranosyl-(1->4)-D-glucitol', 'LACTITOL (USP-RS)', 'LACTITOL [USP-RS]', 'DSSTox_CID_24247', 'DSSTox_RID_80133', 'DSSTox_GSID_44247', 'Emportal', 'Oponaf', 'BLI-400', '(2S,3R,4R,5R)-4-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,5,6-pentaol', 'CAS-585-86-4', 'MFCD00150767', 'NSC-759131', 'Lactitol [INN:BAN:NF]', 'Floralac', 'Portolac', 'Lactosit Miruhen', 'NCGC00166295-01', 'Importal (TN)', 'Pizensy (TN)', 'Lactitol (NF/INN)', 'LACTITOL [INCI]', 'LACTITOL [INN]', 'LACTITOL [MI]', 'LACTITOL [WHO-DD]', 'SCHEMBL3849', 'CHEMBL1661', 'Lactitol, analytical standard', 'LACTITOL [ORANGE BOOK]', 'HMS3264E13', 'Pharmakon1600-01301027', 'HY-N7104', 'Tox21_112397', '4-beta-D-galactopyranosyl-D-sorbitol', 'MFCD00079407', 'NSC760415', 's5368', '4-beta-D-galactopyranosyl-D-glucito1', 'AKOS030228540', 'Tox21_112397_1', 'CCG-213712', 'DB12942', 'NSC-760415', 'NCGC00263893-02', '(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol', 'TS-08107', '4-O-b-D-Galactopyranosyl-D-glucitol, 9CI', 'CS-0069039', 'A11574', 'D08266', 'AB00698230_06', '4-O-.BETA.-D-GALACTOPYRANOSYL-D-GLUCITOL', 'EN300-19737008', 'Q415020', 'W-109090', 'BRD-K40787673-001-02-1', '262A7827-24F7-47EE-B528-3AF52CA860CE', 'WURCS=2.0/2,2,1/(h2122h)(a2112h-1b_1-5)/1-2/a4-b1', '(2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexane-1,2,3,5,6-pentaol', '(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol', '(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol', 'WURCS=2.0/2,2,1/[h2122h][a2112h-1b_1-5]/1-2/a4-b1', '81025-04-9', 'Lactitol (monohydrate)', 'Lactitol monohydrate', 'D-Lactitol monohydrate', 'Lactitol hydrate', '4-O-beta-D-Galactopyranosyl-D-glucitol monohydrate', 'UH2K6W1Y64', 'DTXSID6047028', '(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol;hydrate', 'Lactitol hydrate (JAN)', 'LACTITOL HYDRATE [JAN]', 'SMR000499577', 'UNII-UH2K6W1Y64', 'Portolac (TN)', '(2S,3R,4R,5R)-4-(((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,5,6-pentaol hydrate', 'MLS001076675', 'MLS001361361', 'MLS002207095', 'SCHEMBL230581', 'D-Glucitol, 4-O-beta-D-galactopyranosyl-, monohydrate', 'D-Lactitol monohydrate, ~99%', 'CHEMBL1200429', 'DTXCID4027028', 'LACTITOL MONOHYDRATE [II]', 'LACTITOL MONOHYDRATE [MI]', 'HMS2231O06', 'HY-B1389', 'Tox21_302283', 's5282', 'LACTITOL MONOHYDRATE [WHO-DD]', 'CCG-268187', 'CS-4859', 'NSC 759131', 'NCGC00256064-01', 'AS-57306', 'LACTITOL MONOHYDRATE [EP MONOGRAPH]', 'CAS-81025-04-9', 'D02039', 'D70309', 'A864616', 'Q27291076', 'Lactitol, United States Pharmacopeia (USP) Reference Standard', 'D-GLUCITOL, 4-O-.BETA.-D-GALACTOPYRANOSYL-, MONOHYDRATE', 'Lactitol monohydrate, European Pharmacopoeia (EP) Reference Standard', '(2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexane-1,2,3,5,6-pentaol hydrate', '(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol,hydrate', '(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol hydrate', 'D-Lactitol (monohydrate)', 'lactitol', 'Lactitol (monohydrate)', '81025-04-9']	344.131862	-5.761199999999992	negative	mcebio	pluskal_mce_1D1_M3_id
CQOJHAJWCDJEAT-UHFFFAOYSA-N	CQOJHAJWCDJEAT	CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1	CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1	BTRX-335140	['BTRX-335140', '2244614-14-8', 'CYM-53093', 'Navacaprant', 'XK5ILZ28KI', 'UNII-XK5ILZ28KI', '4-Piperidinamine, 1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolinyl]-N-(tetrahydro-2H-pyran-4-yl)-', '1-(6-Ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)piperidin-4 amine', '4-Piperidinamine, 1-(6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolinyl)-N-(tetrahydro-2H-pyran-4-yl)-', '1-(6-Ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)piperidin-4-amine', '1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine', 'navacaprant [INN]', 'NMRA-140', 'CHEMBL4592045', 'SCHEMBL20670520', 'GTPL10452', 'BTRX335140', 'DTXSID401104655', 'BCP32121', 'BTRX335140?', 'CYM53093', 'EX-A5654', 'BDBM50531908', 'AKOS040741488', 'compound 58 [PMID: 30707578]', 'MS-28252', 'HY-124754', 'CS-0087593', 'F82370', 'BTRX 335140; BTRX335140; CYM-53093; CYM 53093; CYM53093', '1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1, 2, 4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine', '1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5- yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine', 'BTRX-335140', 'BTRX-335140', '2244614-14-8']	453.254003	2.9873600000000016	positive	mcebio	pluskal_mce_1D1_M3_id
IAJOMYABKVAZCN-AATRIKPKSA-N	IAJOMYABKVAZCN	O=C(C=Cc1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1	O=C(/C=C/c1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1	PFK-158	['PFK-158', '1462249-75-7', 'PFK158', 'PFK-158 free base', '(E)-1-(pyridin-4-yl)-3-(7-(trifluoromethyl)quinolin-2-yl)prop-2-en-1-one', '2HOK1JQ203', 'PFK 158', '2-Propen-1-one, 1-(4-pyridinyl)-3-(7-(trifluoromethyl)-2-quinolinyl)-, (2E)-', '(E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one', 'UNII-2HOK1JQ203', 'ACT-PFK-158', 'CHEMBL4303611', 'SCHEMBL15287558', 'IAJOMYABKVAZCN-AATRIKPKSA-N', 'BCP17150', 'EX-A2480', 's8807', 'AKOS030526557', 'CS-5437', 'AC-35725', 'BS-15437', 'HY-12203', 'N17011', 'A14398', 'PFK-158', 'PFK-158', '1462249-75-7']	328.082348	3.952150000000003	positive	mcebio	pluskal_mce_1D1_M3_id
QTHCAAFKVUWAFI-DJKKODMXSA-N	QTHCAAFKVUWAFI	Cc1c(S(=O)(=O)N(C)N=Cc2cnc3ccc(Br)cn23)cc([N+](=O)[O-])cc1	Cc1c(S(=O)(=O)N(C)/N=C/c2cnc3ccc(Br)cn23)cc([N+](=O)[O-])cc1	PIK-75	"['PIK-75', '372196-67-3', '945619-31-8', 'PIK 75', ""(E)-N'-((6-bromoimidazo[1,2-a]pyridin-3-yl)methylene)-N,2-dimethyl-5-nitrobenzenesulfonohydrazide"", 'N-[(E)-(6-Bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide', 'CHEMBL393525', '9058I8S63D', 'Benzenesulfonic acid, 2-methyl-5-nitro-, 2-((6-bromoimidazo(1,2-a)pyridin-3-yl)methylene)-1-methylhydrazide', 'PIK-75 (hydrochloride)', ""N'-((6-bromoimidazo[1,2-a]pyridin-3-yl)methylene)-N,2-dimethyl-5-nitrobenzenesulfonohydrazide"", 'PIK 75 hydrochloride', 'UNII-9058I8S63D', 'imidazopyridine derivative, 8c', 'SCHEMBL6219739', 'SCHEMBL12700767', 'BDBM25036', 'CHEBI:94827', 'PIK-75, 1', 'AKOS016013588', 'NCGC00346500-05', ""(Z)-N'-((6-bromoimidazo[1,2-a]pyridin-3-yl)methylene)-N,2-dimethyl-5-nitrobenzenesulfonohydrazide"", 'AS-16223', 'HY-107834', 'CS-0030710', 'CU-00000000277-1', 'J-502643', 'BRD-K49371609-003-01-2', '(E)-N-((6-Bromoimidazo[1,2-a]pyridin-3-yl)methylene)-N,2-dimethyl-5-nitrobenzenesulfonohydrazide', ""N''-[(1E)-{6-bromoimidazo[1,2-a]pyridin-3-yl}methylidene]-N,2-dimethyl-5-nitrobenzene-1-sulfonohydrazide"", ""N'-[(1E)-(6-bromoimidazo[1,2-a]pyridin-3-yl)methylene]-N,2-dimethyl-5-nitrobenzenesulfonohydrazide hydrochloride"", 'EC-000.2124', '372196-77-5', 'PIK-75', 'PIK-75 (hydrochloride)', '372196-77-5']"	450.994987	2.1557699999999995	positive	mcebio	pluskal_mce_1D1_M3_id
BCZUAADEACICHN-UHFFFAOYSA-N	BCZUAADEACICHN	Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1	Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1	SGX-523	['SGX-523', '1022150-57-7', 'SGX523', 'SGX 523', '6-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylthio)quinoline', '6-((6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)thio)quinoline', 'WH8SQN09KJ', 'CHEMBL1236107', 'CHEBI:90624', '6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline', '6-[[6-(1-Methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]thio]quinoline', 'Quinoline, 6-((6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)thio)-', 'BDBM50355498', 'Quinoline, 6-[[6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]thio]-;Quinoline, 6-[[6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]thio]-', 'UNII-WH8SQN09KJ', '3dkf', '3dkg', '6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinoline', 'MLS006010279', 'GTPL5709', 'SCHEMBL4496422', 'BDBM60589', 'DTXSID70647300', 'BCZUAADEACICHN-UHFFFAOYSA-N', 'HMS3295E13', 'HMS3654I04', 'BCP01772', 'EX-A1482', 'NSC758591', 'NSC800884', 's1112', 'AKOS025117577', 'CCG-264717', 'CS-0154', 'DB06314', 'DB08584', 'NSC-758591', 'NSC-800884', 'SB19371', 'NCGC00263163-01', 'NCGC00263163-02', 'AC-28431', 'AS-16292', 'HY-12019', 'SMR004701349', 'FT-0697187', 'NS00072376', 'SW219713-1', 'A25498', 'J-518184', 'BRD-K19477839-001-01-9', 'Q27088796', 'Met Kinase Inhibitor VI, SGX523 - CAS 1022150-57-7', '6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]sulfanyl]quinoline', '6-[6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]-quinoline', '6-{[6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline (4)', 'EC-000.2355', 'SGX-523', 'SGX-523', '1022150-57-7']	359.095314	1.98553	positive	mcebio	pluskal_mce_1D1_M3_id
LDURKOGJFOYENC-UHFFFAOYSA-N	LDURKOGJFOYENC	COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1	COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1	Cav 2.2 blocker 1	['Cav 2.2 blocker 1', '1567335-29-8', 'CHEMBL4279774', '5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole', 'SCHEMBL15568211', 'LDURKOGJFOYENC-UHFFFAOYSA-N', 'EX-A3692', 'BDBM50465792', 'AKOS040732722', 'MS-27482', 'HY-119373', 'CS-0067941', 'S0000', '5-(4-Chloro-phenyl)-1-(2-methoxy-phenyl)-3-(2,2,6,6-tetramethyl-tetrahydro-pyran-4-yl)-1H-pyrazole', '6I7', 'Cav 2.2 blocker 1', 'Cav 2.2 blocker 1', '1567335-29-8']	424.191756	5.565350000000006	positive	mcebio	pluskal_mce_1D1_M3_id
CYQNVXRIWKKWQG-UHFFFAOYSA-N	CYQNVXRIWKKWQG	Cc1nn(-c2c3[nH]cnc3ncn2)c2c1C(c1c(Cl)cc(F)cc1)CC(=O)N2	Cc1nn(-c2c3[nH]cnc3ncn2)c2c1C(c1c(Cl)cc(F)cc1)CC(=O)N2	TM-N1324	['TM-N1324', '1144477-35-9', 'TM N1324', 'CHEMBL4077818', '4-(2-Chloro-4-fluorophenyl)-1,4,5,7-tetrahydro-3-methyl-1-(9H-purin-6-yl)-6H-pyrazolo[3,4-b]pyridin-6-one', '4-(2-chloro-4-fluorophenyl)-3-methyl-1-(9H-purin-6-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol', 'BDBM50232401', 'AKOS005579525', 'AKOS022123359', 'AKOS040742748', 'NCGC00284648-01', 'MS-26719', 'HY-108699', 'CS-0030122', 'AB01288926-01', 'EN300-24184265', 'Z2938851485', '4-(2-Chloro-4-fluorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6(7H)-one', '4-(2-chloro-4-fluorophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one', '4-(2-chloro-4-fluorophenyl)-3-methyl-1-(9H-purin-6-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one', '4-(2-chloro-4-fluorophenyl)-3-methyl-1-(9H-purin-6-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6(7H)-one', 'STK648472', 'STL287778', '4-(2-chloro-4-fluorophenyl)-3-methyl-1-(9H-purin-6-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one', 'TM-N1324', 'TM-N1324', '1144477-35-9']	397.085414	1.95045	both	mcebio	pluskal_mce_1D1_M3_id
FVRYPYDPKSZGNS-UHFFFAOYSA-N	FVRYPYDPKSZGNS	COc1ccc(-c2cn3ncc(-c4c5cccnc5ccc4)c3nc2)cc1	COc1ccc(-c2cn3ncc(-c4c5cccnc5ccc4)c3nc2)cc1	ML347	['ML347', '1062368-49-3', 'ML-347', '5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', 'LDN 193719', '5-(6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline', 'Quinoline, 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-', 'CHEMBL502351', '1lWY', 'MLS004797119', 'GTPL8121', 'SCHEMBL11953869', 'HMS3653O11', 'HMS3744I05', 'BCP09855', 'EX-A2104', 'BDBM50261979', 'MFCD28099805', 'ML 347', 'NSC810066', 's7148', 'AKOS024458427', 'CCG-268055', 'CS-3211', 'NSC-810066', 'SB19485', 'NCGC00379236-03', 'NCGC00379236-08', 'AC-31413', 'AS-16792', 'HY-12274', 'ML347, >=98% (HPLC)', 'SMR003517044', 'ML-347; LDN-193719', 'VU0469381', 'FT-0737058', 'SW220112-1', 'VU0469381-2', 'Q27087155', 'DA-48060', 'A14298', 'ML347', 'ML347', '1062368-49-3']	352.132411	2.755020000000001	positive	mcebio	pluskal_mce_1D1_M4_id
LIOLIMKSCNQPLV-UHFFFAOYSA-N	LIOLIMKSCNQPLV	CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1	CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1	capmatinib	['capmatinib', '1029712-80-8', 'INCB28060', 'INC280', 'INC-280', 'NVP-INC280-NX', 'NVP-INC280', 'INCB-28060', '2-fluoro-N-methyl-4-(7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl)benzamide', 'INCB-28060 FREE BASE', 'UNII-TY34L4F9OZ', 'TY34L4F9OZ', 'Capmatinib (INCB28060)', 'Capmatinib [USAN]', 'INCB 28060', 'Capmatinib(INCB28060)', '2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide', 'DTXSID90145595', 'BenzaMide, 2-fluoro-N-Methyl-4-[7-(6-quinolinylMethyl)iMidazo[1,2-b][1,2,4]triazin-2-yl]-', '2-fluoro-N-methyl-4-(7-(quinolin-6-ylmethyl)imidazo(1,2-b)(1,2,4)triazin-2-yl)benzamide', '2-fluoro-N-methyl-4-{7-[(quinolin-6-yl)methyl]imidazo[1,2-b][1,2,4]triazin-2-yl}benzamide', 'BENZAMIDE, 2-FLUORO-N-METHYL-4-(7-(6-QUINOLINYLMETHYL)IMIDAZO(1,2-B)(1,2,4)TRIAZIN-2-YL)-', 'Benzamide, 2-fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-;Benzamide, 2-fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-', 'Capmatinib [INN]', 'INC28060', 'capmatinibum', 'CAPMATINIB [MI]', 'Capmatinib (USAN/INN)', 'Capmatinib [USAN:INN]', 'INCB28060(Capmatinib)', 'NYP-INC280-NX', 'CAPMATINIB [WHO-DD]', 'MLS006010965', 'GTPL7904', 'SCHEMBL1426819', 'CHEMBL3188267', 'DTXCID4068086', 'EX-A446', 'INC 280', 'LIOLIMKSCNQPLV-UHFFFAOYSA-N', 'INCB028060', 'AMY18553', 'BCP23444', 'BDBM50146167', 'MFCD18633285', 'NSC777878', 'NSC800067', 's2788', 'AKOS025396439', 'BCP9000785', 'CCG-268791', 'CS-1541', 'DB11791', 'NSC-777878', 'NSC-800067', 'SB16608', '2-fluoro-N-methyl-4-(7-(quinolin-6-yl-methyl)imidazo(1,2-b)(1,2,4)triazin-2-yl)benzamide', 'NCGC00346702-01', 'NCGC00346702-02', 'NCGC00346702-05', 'AC-25890', 'AS-74142', 'HY-13404', 'SMR004702769', 'FT-0746310', 'NS00072535', 'D10696', 'EN300-18166640', 'J-509516', 'Q27075685', '2-fluoro-N-methyl-4-(7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2- yl)benzamide', '2-Fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide', '1362837-07-7', '2-fluoro-n-methyl-4-[7-(quinolin-6-ylmethyl)imidazolo[1,2-b][1,2,4]triazin-2-yl]benzamide', 'Tabrecta', 'benzamide hcl', 'DA-33530', 'INC280; INCB28060', 'capmatinib', 'Capmatinib', '1029712-80-8']	412.144787	2.24222	both	mcebio	pluskal_mce_1D1_M4_id
IFPPYSWJNWHOLQ-UHFFFAOYSA-N	IFPPYSWJNWHOLQ	CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1	CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1	PD0166285	['PD0166285', '185039-89-8', 'PD166285', 'PD-166285', 'TCMDC-140940', 'CHEMBL49120', '6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one', 'PD-0166285', '6-(2,6-dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one', '6-(2,6-Dichloro-phenyl)-2-[4-(2-diethylamino-ethoxy)-phenylamino]-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one', '6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one', '6-(2,6-Dichlorophenyl)-2-({4-[2-(Diethylamino)ethoxy]phenyl}amino)-8-Methylpyrido[2,3-D]pyrimidin-7(8h)-One', 'IFPPYSWJNWHOLQ-UHFFFAOYSA-N', 'Kinome_3263', 'SCHEMBL133914', 'C26H27Cl2N5O2', 'BDBM3096', 'GTPL8183', 'DTXSID501019043', 'BCP20228', 'EX-A4179', 's8148', 'AKOS032945173', 'CCG-269785', 'NCGC00242490-01', 'NCGC00242490-02', 'AC-35457', 'BS-16163', 'HY-13925', 'CS-0008610', 'C73566', '2-aminopyrido[2,3-d]pyrimidin-7(8H)-one deriv.', 'Q27088273', '6-(2,6-dichlorophenyl)-2-[[4-(2-diethylaminoethoxy)phenyl]amino]-8-methylpyrido[6,5-d]pyrimidin-7-one', '6-(2,6-Dichlorophenyl)-2-[4-(2-diethylaminoethoxy)-phenylamino]-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one', '6-(2,6-Dichlorophenyl)-2-[4-(2-diethylaminoethoxy)phenylamino]-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one, Dihydrochloride', '96M', 'PD0166285', 'PD0166285', '185039-89-8']	511.15418	4.634320000000003	positive	mcebio	pluskal_mce_1D1_M4_id
ASTPOGDWGNJVEW-UHFFFAOYSA-N	ASTPOGDWGNJVEW	COc1c(O)cc(O)cc1O	COc1c(O)cc(O)cc1O	IRETOL	['IRETOL', '2-methoxybenzene-1,3,5-triol', '487-71-8', '2-METHOXY-BENZENE-1,3,5-TRIOL', '2-Methoxy-phloroglucinol', 'KBio1_001103', 'Spectrum_000615', 'SpecPlus_000063', 'Spectrum2_000202', 'Spectrum3_000189', 'Spectrum4_001508', 'Spectrum5_000275', '2,4,6-Trihydroxyanisole', 'BSPBio_001717', 'KBioGR_002175', 'KBioSS_001095', 'SPECTRUM200759', 'DivK1c_006159', 'SPBio_000183', 'SCHEMBL3190103', 'CHEMBL1606248', 'KBio2_001095', 'KBio2_003663', 'KBio2_006231', 'KBio3_001217', 'DTXSID90401729', 'CCG-38408', 'ZB1042', 'AKOS006271395', 'SDCCGMLS-0066399.P001', 'NCGC00095488-01', 'NCGC00095488-02', 'AC-12884', 'HY-13938', 'MS-22880', 'CS-0008621', 'SR-05000002390', 'SR-05000002390-1', 'IRETOL', 'Iretol', '487-71-8']	156.042259	-1.03764	missing	mcebio	pluskal_mce_1D1_M4_id
HEOCBCNFKCOKBX-KAMYIIQDSA-N	HEOCBCNFKCOKBX	Cc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1	Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1	4-Methylbenzylidene camphor	['4-Methylbenzylidene camphor', '36861-47-9', 'Enzacamene', '4-Methylbenzylidenecamphor', '3-(4-Methylbenzylidene)camphor', '(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one', '1,7,7-Trimethyl-3-(4-methylbenzylidene)bicyclo[2.2.1]heptan-2-one', 'Enzacamene (USP/INN)', 'SCHEMBL83090', 'MLS006009981', 'AMY444', 's3704', 'AKOS016011083', 'CCG-267006', 'CS-3580', '3-(4-Methylbenzylidene)camphor, 99+%', 'NCGC00167419-03', 'AS-59024', 'HY-17587', 'SMR003350767', 'NS00076554', 'D04013', 'A823410', 'Q-200329', '1,7,7-Trimethyl-3-(4-methylbenzylidene)-norbornan-2-one', '1,7,7-Trimethyl-3-[(4-methylphenyl)methylene]-bicyclo[2.2.1]heptan-2-one', '3-(4-Methylbenzyliden)camphor', '3-(4-METHYLBENZYLIDENE)-CAMPHOR', 'MFCD00209662', '4-MBC; Enzacamene', '4-Methylbenzylidene camphor', '4-Methylbenzylidene camphor', '36861-47-9']	254.167065	4.294200000000004	positive	mcebio	pluskal_mce_1D1_M4_id
XQFINGFCBFHOPE-UHFFFAOYSA-N	XQFINGFCBFHOPE	CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1	CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1	EPZ011989	['EPZ011989', '1598383-40-4', 'EPZ-011989', 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide', 'Benzamide, N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl[trans-4-[(2-methoxyethyl)methylamino]cyclohexyl]amino]-2-methyl-5-[3-(4-morpholinyl)-1-propyn-1-yl]-', 'N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl((1r,4r)-4-((2-methoxyethyl)(methyl)amino)cyclohexyl)amino)-2-methyl-5-(3-morpholinoprop-1-yn-1-yl)benzamide', 'EPZ 011989', 'GTPL9273', 'CHEMBL3672841', 'SCHEMBL15647410', 'SCHEMBL15700498', 'SCHEMBL16460838', 'SCHEMBL22922452', 'BCP15987', 'EX-A1583', 'NSC795999', 'NSC809099', 'AKOS026750484', 'AKOS027339815', 'CS-4592', 'NSC-795999', 'NSC-809099', 'NCGC00384304-01', 'NCGC00384304-03', 'AC-30943', 'AS-80449', 'HY-16986', 'F12513', 'A900529', 'Q27077208', 'N-[(4,6-Dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-3-(ethyl{trans-4-[(2-methoxyethyl)(methyl)amino]cyclohexyl}amino)-2-methyl-5-[3-(4-morpholinyl)-1-propyn-1-yl]benzamide', 'N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-{ethyl[(1r,4r)-4-[(2-methoxyethyl)(methyl)amino]cyclohexyl]amino}-2-methyl-5-[3-(morpholin-4-yl)prop-1-yn-1-yl]benzamide', 'J3.544.029A', 'B0084-470873', 'EPZ011989', 'EPZ011989', '1598383-40-4']	605.394105	3.820580000000003	both	mcebio	pluskal_mce_1D1_M4_id
MBGGBVCUIVRRBF-UHFFFAOYSA-N	MBGGBVCUIVRRBF	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	sulfinpyrazone	"['sulfinpyrazone', '57-96-5', 'Sulphinpyrazone', 'Anturane', '(+/-)-SULFINPYRAZONE', 'Sulfinpyrazon', 'Anturan', 'Diphenylpyrazone', 'Sulfoxyphenylpyrazolidine', 'Anturanil', 'Anturidin', 'Enturen', 'Anturano', '1,2-Diphenyl-4-(2-(phenylsulfinyl)ethyl)pyrazolidine-3,5-dione', 'USAF GE-13', 'Sulfinpyrazine', 'Sulfinpyrazonum', 'Anturen', 'Enturan', 'NSC 75925', 'Sulfinpirazona', '4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione', 'G 28315', 'Anturane (TN)', 'Sulfinpyrazonum [INN-Latin]', '4-(Phenylsulfoxyethyl)-1,2-diphenyl-3,5-pyrazolidinedione', 'Sulfinpirazona [INN-Spanish]', ""1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione"", 'sufinpyrazone', 'suphinpyrazone', 'CHEBI:9342', 'HSDB 3396', '1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine', 'UNII-V6OFU47K3W', '4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione', '3,5-Pyrazolidinedione, 1,2-diphenyl-4-(2-(phenylsulfinyl)ethyl)-', 'EINECS 200-357-4', 'V6OFU47K3W', 'NSC-75925', 'BRN 0713597', 'DTXSID0023618', 'G 28,315', 'NSC75925', '1,2-Diphenyl-4-(2-(phenylsulfinyl)ethyl)-3,5-pyrazolidinedione', '1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione', 'G-28315', ""1,2-Diphenyl-3,5-dioxo-4-(2'-phenyl-sulfinyl-aethyl)-pyrazolidin"", 'Diphenylpyrazone;G-28315', 'DTXCID003618', '3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-', 'Sulfoxyphenylpyrazolidin', 'Sulfinpyrazone [USP:INN:BAN:JAN]', 'Apo-Sulfinpyrazone', 'CAS-57-96-5', 'NCGC00016255-01', '1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione', 'Sulfinpyrazonum (INN-Latin)', 'Sulfinpirazona (INN-Spanish)', 'SULFINPYRAZONE (MART.)', 'SULFINPYRAZONE [MART.]', 'SULFINPYRAZONE (USP-RS)', 'SULFINPYRAZONE [USP-RS]', 'SULFINPYRAZONE (EP IMPURITY)', 'Sulfinpyrazone (USP:INN:BAN:JAN)', 'SULFINPYRAZONE [EP IMPURITY]', 'SULFINPYRAZONE (EP MONOGRAPH)', 'SULFINPYRAZONE (USP IMPURITY)', 'SULFINPYRAZONE [EP MONOGRAPH]', 'SULFINPYRAZONE [USP IMPURITY]', 'SMR000058991', 'sulfinpyrazone (SPZ)', 'SR-01000003152', 'sulfinpirazone', 'Prestwick_455', ""1,2-Diphenyl-3,5-dioxo-4-(2'-phenyl-sulfinyl-aethyl)-pyrazolidin [German]"", '(-+)-sulfinpyrazone', 'Spectrum_001022', 'Prestwick0_000290', 'Prestwick1_000290', 'Prestwick2_000290', 'Prestwick3_000290', 'Spectrum2_001324', 'Spectrum3_000590', 'Spectrum4_000845', 'Spectrum5_000984', 'SULFINPYRAZONE [MI]', 'SULFINPYRAZONE [INN]', 'SULFINPYRAZONE [JAN]', 'BIDD:PXR0096', 'SCHEMBL34421', 'BSPBio_000200', 'BSPBio_002040', 'KBioGR_001449', 'KBioSS_001502', 'MLS000028565', 'MLS001074941', 'DivK1c_000090', 'SPECTRUM1500554', 'SULFINPYRAZONE [VANDF]', 'SPBio_001447', 'SPBio_002419', 'BPBio1_000220', 'GTPL5826', 'Sulfinpyrazone (JAN/USP/INN)', 'SULFINPYRAZONE [WHO-DD]', 'HMS500E12', 'KBio1_000090', 'KBio2_001502', 'KBio2_004070', 'KBio2_006638', 'KBio3_001540', 'M04AB02', 'NINDS_000090', '1,2-Diphenyl-4-(phenylsulfinylethyl)-3,5-pyrazolidinedione', 'HMS1568J22', 'HMS1921C09', 'HMS2092K11', 'HMS2095J22', 'HMS2233H11', 'HMS3259I06', 'HMS3371B22', 'HMS3712J22', 'HMS3885F12', 'Pharmakon1600-01500554', 'BCP05344', 'HY-B1271', 'SULFINPYRAZONE [ORANGE BOOK]', 'Sulfinpyrazone for system suitability', 'Tox21_110331', '4-[2-(benzenesulfinyl)ethyl]-1,2-diphenyl-pyrazolidine-3,5-dione', 'BDBM50237626', 'CCG-39262', 'MFCD00057279', 'NSC757332', 's4628', 'AKOS015913283', 'Tox21_110331_1', 'DB01138', 'DS-6609', 'NC00539', 'NSC-757332', 'IDI1_000090', '(invertedexclamationmarkA)-Sulfinpyrazone', 'NCGC00016255-02', 'NCGC00016255-03', 'NCGC00016255-04', 'NCGC00016255-05', 'NCGC00016255-06', 'NCGC00016255-07', 'NCGC00016255-10', 'NCGC00018267-01', 'NCGC00023932-03', 'NCGC00023932-04', 'AC-13602', 'AC-32767', '(+/-)-Sulfinpyrazone, analytical standard', 'SBI-0051528.P003', 'WLN: T5VNNV EHJ BR& CR& E2SO&R', 'AB00052103', 'CS-0013052', 'FT-0603240', 'NS00004052', 'U0114', '4-(Phenylsulfoxyethyl)-1,5-pyrazolidinedione', 'C07317', 'D00449', 'EN300-124005', 'H10364', '3, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-', 'AB00052103_13', 'A869550', 'Q3790542', 'SR-01000003152-2', 'SR-01000003152-4', 'W-105427', 'BRD-A36217750-001-05-6', 'BRD-A36217750-001-09-8', 'Z1557407327', 'Sulfinpyrazone, European Pharmacopoeia (EP) Reference Standard', '1,2-di(phenyl)-4-(2-phenylsulfinylethyl)pyrazolidine-3,5-dione', '1,2-diphenyl-4-[2-(phenylsulfinyl)-ethyl]-pyrazolidine-3,5-dione', 'Sulfinpyrazone, United States Pharmacopeia (USP) Reference Standard', 'Sulfinpyrazone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Sulfinpyrazone; 1,2-diphenyl-4-(2-phenylsulphinylethyl)pyrazolidine-3,5-dione;(+/-)-Sulfinpyrazone', 'Sulphinepyrazolone', '( inverted exclamation markA)-Sulfinpyrazone', 'DB-053135', 'sulfinpyrazone', 'Sulfinpyrazone', '57-96-5']"	404.119463	2.926270000000001	both	mcebio	pluskal_mce_1D1_M4_id
MHPZZZZLAQGTHT-UHFFFAOYSA-N	MHPZZZZLAQGTHT	Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1	Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1	MEBROFENIN	"['MEBROFENIN', '78266-06-5', 'SQ 26962', 'Mebrofenine', 'Mebrofenino', 'Mebrofeninum', '(3-BROMO-2,4,6-TRIMETHYLPHENYLCARBAMOYL)METHYLIMINODIACETIC ACID', 'Mebrofenine [INN-French]', 'Mebrofeninum [INN-Latin]', 'Mebrofenino [INN-Spanish]', 'EINECS 278-877-6', 'UNII-7PV0B6ED98', '7PV0B6ED98', 'DTXSID1046891', 'SQ-26962', '((((3-Bromomesityl)carbamoyl)methyl)imino)diacetic acid', '2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid', 'DTXCID9026891', 'Mebrofenin [USAN:USP:INN:BAN]', 'Glycine, N-(2-((3-bromo-2,4,6-trimethylphenyl)amino)-2-oxoethyl)-N-(carboxymethyl)-', 'N-(2-((3-Bromo-2,4,6-trimethylphenyl)amino)-2-oxoethyl)-N-(carboxymethyl)glycine', 'NCGC00181297-01', 'MEBROFENIN (II)', 'MEBROFENIN [II]', 'Mebrofenine (INN-French)', 'Mebrofeninum (INN-Latin)', 'Mebrofenino (INN-Spanish)', 'MEBROFENIN (USP-RS)', 'MEBROFENIN [USP-RS]', '[[[(3-bromomesityl)carbamoyl]methyl]imino]diacetic acid', 'MEBROFENIN (USP MONOGRAPH)', 'MEBROFENIN [USP MONOGRAPH]', 'Mebrofenin (USAN:USP:INN:BAN)', 'mebrofenina', 'MFCD00216974', 'MEBROFENIN [MI]', 'Mebrofenin (USP/INN)', 'MEBROFENIN [INN]', 'MEBROFENIN [USAN]', 'MEBROFENIN [WHO-DD]', 'SCHEMBL135229', 'CHEMBL1605443', 'V09DA04', 'CHEBI:135608', 'MHPZZZZLAQGTHT-UHFFFAOYSA-N', 'HY-B1684', 'Tox21_112775', 's3587', 'AKOS027378058', 'MS-26398', 'CAS-78266-06-5', 'CS-0013655', 'FT-0628182', 'NS00037980', 'D04869', 'EN300-18550706', 'SR-01000944486', 'SR-01000944486-1', 'Q27268694', 'Kit for The Preparation Of Technetium Tc 99m Mebrofenin', '(3-Bromo-2,4,6-trimethylphenylcarbamoyl)methyliminodiacetic acid, AldrichCPR', ""2,2'-((2-((3-Bromo-2,4,6-trimethylphenyl)amino)-2-oxoethyl)azanediyl)diacetic acid"", ""2,2'-((2-((3-Bromo-2,4,6-trimethylphenyl)amino)-2-oxoethyl)azanediyl)diaceticacid"", ""2,2'-(2-(3-bromo-2,4,6-trimethylphenylamino)-2-oxoethylazanediyl)diacetic acid"", ""2,2'-[[2-[(3-bromo-2,4,6-trimethylphenyl)amino]-2-oxoethyl]imino]bisacetic acid"", '2-({[(3-bromo-2,4,6-trimethylphenyl)carbamoyl]methyl}(carboxymethyl)amino)acetic acid', 'N-[2-[(3-Bromo-2,4,6-trimethylphenyl)amino]-2-oxoethyl]-N-(carboxymethyl)glycine; 2: PN: US20040033243 PAGE: 23 claimed protein; Mebrofenin; SQ 26962', 'DB-056297', 'MEBROFENIN', 'Mebrofenin', '78266-06-5']"	386.047734	1.23932	both	mcebio	pluskal_mce_1D1_M4_id
OUDSBRTVNLOZBN-UHFFFAOYSA-N	OUDSBRTVNLOZBN	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	tolazamide	"['tolazamide', '1156-19-0', 'Tolinase', 'Norglycin', 'Tolanase', 'Tolazolamide', 'Diabewas', 'Tolazamida', 'Tolazamidum', '1-(Hexahydro-1-azepinyl)-3-p-tolylsulfonylurea', 'U-17835', ""N-(p-Toluenesulfonyl)-N'-hexamethyleniminourea"", 'NSC-70762', '1-(Hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)urea', 'NCI-C03327', '4-(p-Tolylsulfonyl)-1,1-hexamethylenesemicarbazide', 'CCRIS 591', 'U 17835', 'Tolazamidum [INN-Latin]', 'Tolazamida [INN-Spanish]', 'EINECS 214-588-3', 'Urea, 1-(hexahydroazepin-1-yl)-3-p-tolylsulfonyl-', 'BRN 1323565', 'HSDB 3192', 'Urea, 1-(hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)-', '1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea', 'Benzenesulfonamide, N-[[(hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methyl-', 'N-(azepan-1-ylcarbamoyl)-4-methylbenzenesulfonamide', 'UNII-9LT1BRO48Q', '9LT1BRO48Q', 'NSC 70762', 'CHEBI:9613', 'DTXSID3021358', 'AI3-50826', 'Benzenesulfonamide, N-(((hexahydro-1H-azepin-1-yl)amino)carbonyl)-4-methyl-', 'NSC70762', 'N-(((Hexahydro-1H-azepin-1-yl)-amino)carbonyl)-4-methylbenzenesulfonamide', 'MLS000028534', '1-(Hexahydro-1H-azepin-1-yl)-3-(p-toluenesulfonyl)urea', 'DTXCID401358', 'N-[(azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide', '5-20-04-00062 (Beilstein Handbook Reference)', 'Benzenesulfonamide, N-(((hexahydro-1H-azepin-1-yl)-amino)carbonyl)-4-methyl-', 'Tolazamide [USAN:USP:INN:BAN:JAN]', 'NCGC00016009-10', 'SMR000058290', 'CAS-1156-19-0', 'Tolazamidum (INN-Latin)', 'Tolazamida (INN-Spanish)', 'N-(((hexahydro-1H-azepin-1-yl)amino)carbonyl)-4-methylbenzenesulfonamide', 'TOLAZAMIDE (MART.)', 'TOLAZAMIDE [MART.]', 'TOLAZAMIDE (USP-RS)', 'TOLAZAMIDE [USP-RS]', '1-(((((4-Methylphenyl)sulfonyl)amino)carbonyl)amino)azepane', '1-(4-Methylphenylsulfonyl)-3-(hexahydro-1H-azepin-1-yl)urea', 'TOLAZAMIDE (USP MONOGRAPH)', 'TOLAZAMIDE [USP MONOGRAPH]', 'N-[[(Hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methylbenzenesulfonamide', 'Tolazamide (USAN:USP:INN:BAN:JAN)', 'Tolinase (TN)', 'TOLBUTAMIDE IMPURITY C (EP IMPURITY)', 'TOLBUTAMIDE IMPURITY C [EP IMPURITY]', 'SR-01000003105', '1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide', 'Tolazamid', '1-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]azepane', 'Ronase', 'N-{[(hexahydro-1H-azepin-1-yl)-amino]carbonyl}-4-methylbenzenesulfonamide', 'Prestwick_865', 'Spectrum_001269', 'TOLAZAMIDE [MI]', 'TOLAZAMIDE [INN]', 'TOLAZAMIDE [JAN]', 'Opera_ID_1740', 'Prestwick0_000554', 'Prestwick1_000554', 'Prestwick2_000554', 'Prestwick3_000554', 'Spectrum2_001449', 'Spectrum3_001473', 'Spectrum4_000240', 'Spectrum5_001204', 'Lopac-T-2408', 'TOLAZAMIDE [HSDB]', 'TOLAZAMIDE [USAN]', 'TOLAZAMIDE [VANDF]', 'CHEMBL817', 'T 2408', '3-azepan-1-yl-1-(4-methylphenyl)sulfonyl-urea', 'NCIOpen2_008361', 'TOLAZAMIDE [WHO-DD]', 'CBiol_001918', 'Lopac0_001195', 'Oprea1_061180', 'SCHEMBL34417', 'BSPBio_000627', 'BSPBio_001505', 'BSPBio_003025', 'KBioGR_000225', 'KBioGR_000939', 'KBioSS_000225', 'KBioSS_001749', 'Tolazamide (JAN/USP/INN)', '1-(azepan-1-yl)-3-(4-methylbenzenesulfonyl)urea', 'MLS001076161', 'DivK1c_000212', 'SPECTRUM1501201', 'SPBio_001317', 'SPBio_002548', 'BPBio1_000691', 'GTPL6847', 'NCI-CO3327', 'WLN: T7NTJ AMVMSWR D1', 'TOLAZAMIDE [ORANGE BOOK]', 'BCBcMAP01_000061', 'HMS500K14', 'KBio1_000212', 'KBio2_000225', 'KBio2_001749', 'KBio2_002793', 'KBio2_004317', 'KBio2_005361', 'KBio2_006885', 'KBio3_000449', 'KBio3_000450', 'KBio3_002525', 'A10BB05', 'NINDS_000212', 'OUDSBRTVNLOZBN-UHFFFAOYSA-N', 'Bio1_000204', 'Bio1_000693', 'Bio1_001182', 'Bio2_000225', 'Bio2_000705', 'HMS1361L07', 'HMS1569P09', 'HMS1791L07', 'HMS1921P19', 'HMS1989L07', 'HMS2089L10', 'HMS2092L09', 'HMS2096P09', 'HMS2232L21', 'HMS3259O18', 'HMS3263P11', 'HMS3369L04', 'HMS3402L07', 'HMS3713P09', 'inverted exclamation markY96%(T)', 'Pharmakon1600-01501201', 'BCP23550', 'HY-B0920', 'Tox21_110281', 'Tox21_201507', 'Tox21_300416', 'Tox21_501195', 'CCG-39178', 'MFCD00083504', 'NSC758149', 'AKOS015913823', 'Tox21_110281_1', 'DB00839', 'KS-1438', 'LP01195', 'NC00590', 'NSC-758149', 'SDCCGSBI-0051162.P004', 'Benzenesulfonamide, {N-[[(hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methyl-}', 'IDI1_000212', 'IDI1_033975', 'NCGC00016009-01', 'NCGC00016009-02', 'NCGC00016009-03', 'NCGC00016009-04', 'NCGC00016009-05', 'NCGC00016009-06', 'NCGC00016009-07', 'NCGC00016009-08', 'NCGC00016009-09', 'NCGC00016009-11', 'NCGC00016009-12', 'NCGC00016009-13', 'NCGC00016009-14', 'NCGC00016009-15', 'NCGC00016009-16', 'NCGC00016009-17', 'NCGC00016009-19', 'NCGC00016009-24', 'NCGC00023701-03', 'NCGC00023701-04', 'NCGC00023701-05', 'NCGC00023701-06', 'NCGC00023701-07', 'NCGC00023701-08', 'NCGC00023701-09', 'NCGC00023701-10', 'NCGC00254501-01', 'NCGC00259058-01', 'NCGC00261880-01', '1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea', 'SBI-0051162.P003', 'AB00052247', 'EU-0101195', 'FT-0675268', 'NS00007143', 'SW196991-3', 'C71499', 'D00379', 'AB00052247-15', 'AB00052247_16', 'AB00052247_17', 'A921617', '1-(azepan-1-yl)-3-[(4-methylbenzene)sulfonyl]urea', '3-(Azepan-1-yl)-1-(4-methylphenyl)Sulfonyl-Urea', 'Q7814101', 'SR-01000003105-2', 'SR-01000003105-4', 'SR-01000003105-5', 'SR-01000003105-8', 'W-109110', 'BRD-K32164935-001-06-8', 'BRD-K32164935-001-17-5', 'BRD-K32164935-001-28-2', 'F2173-1137', 'Z1575267190', '1-[(([(4-Methylphenyl)sulfonyl]amino)carbonyl)amino]azepane #', 'Tolazamide, United States Pharmacopeia (USP) Reference Standard', 'Benzenesulfonamide, N-[[(hexahydro-1-azepinyl)amino]carbonyl]-4-methyl-', 'BENZENESULFONAMIDE, N,((HEXAHYDRO-1H-AZEPIN-1-YL)AMINO)CARBONYL)-4-METHYL-', 'tolazamide', 'Tolazamide', '1156-19-0']"	311.130363	1.6111999999999995	both	mcebio	pluskal_mce_1D1_M4_id
LIAWQASKBFCRNR-UHFFFAOYSA-N	LIAWQASKBFCRNR	CCOc1ccc(NC(=O)CC(C)O)cc1	CCOc1ccc(NC(=O)CC(C)O)cc1	Bucetin	"['Bucetin', '1083-57-4', '3-Hydroxy-p-butyrophenetidine', 'Betadid', 'N-(4-Ethoxyphenyl)-3-hydroxybutanamide', '3-Hydroxy-p-butyrophenetidide', 'Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-', 'Bucetinum', '3-Hydroxy-4-butyrophenetidide', ""4'-Ethoxy-3-hydroxybutyranilide"", 'p-BUTYROPHENETIDIDE, 3-HYDROXY-', '(+)-Bucetin', '(-)-Bucetin', 'Bucetin, (+)-', 'Bucetin, (-)-', ""Butyranilide, 4'-ethoxy-3-hydroxy-"", 'NSC-320045', 'NSC-759243', '6M7CVQ8PF8', 'PLF54F8S2F', 'DTXSID6020721', '1Z23WB033I', 'Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-, (+)-', 'Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-, (-)-', '156674-11-2', '.beta.-Hydroxybutyric acid p-phenetidide', 'NCGC00166139-01', '156674-10-1', 'DTXCID40721', 'Bucetina', 'Bucetine', 'Bucetine [INN-French]', 'Bucetinum [INN-Latin]', 'Bucetina [INN-Spanish]', 'Bucetin [INN:BAN:JAN]', 'CAS-1083-57-4', 'CCRIS 2654', 'Hoe 15239', '(+/-)-Bucetin', 'EINECS 214-109-8', 'beta-Hydroxybutyric acid-p-phenetidide', 'UNII-6M7CVQ8PF8', 'UNII-PLF54F8S2F', 'BRN 2725755', 'beta-Oxybuttersaeure-p-phenetidid [German]', 'UNII-1Z23WB033I', 'beta-Oxybuttersaeure-p-phenetidid', 'N-(3-Hydroxybutyryl)-p-phenetidine', 'Bucetin (JAN/INN)', 'BUCETIN [INN]', 'BUCETIN [JAN]', 'BUCETIN [MI]', 'N-[4-(ethyloxy)phenyl]-3-hydroxybutanamide', 'BUCETIN [WHO-DD]', 'Bucetin, analytical standard', '3-hydroxy-p-butyrophenetidid', 'SCHEMBL25373', '4-13-00-01216 (Beilstein Handbook Reference)', 'MLS004773907', 'CHEMBL1697856', 'CHEBI:31311', 'LIAWQASKBFCRNR-UHFFFAOYSA-', 'LIAWQASKBFCRNR-UHFFFAOYSA-N', 'HMS3264H19', 'Pharmakon1600-01505772', '.beta.-Oxybuttersaeure-p-phenetidid', 'BCP10106', 'HY-B0906', 'Tox21_112334', 'Tox21_201816', 'Tox21_302889', 'MFCD00021906', 'NSC320045', 'NSC759243', 's4554', 'AKOS024319288', 'Tox21_112334_1', 'CCG-214013', 'DB13278', 'NSC 320045', 'NSC 759243', '.beta.-Hydroxybutyric acid-p-phenetidide', 'NCGC00166139-02', 'NCGC00166139-03', 'NCGC00256519-01', 'NCGC00259365-01', 'BS-14398', 'SMR001550502', 'N-(4-Ethoxyphenyl)-3-hydroxybutanamide #', 'p-Ethoxy-N-(.beta.-hydroxybutyryl)aniline', 'SBI-0207039.P001', 'H0371', 'NS00001435', 'C71309', 'D01116', 'AB01563248_01', 'EN300-7392996', 'A852163', 'SR-01000872775', 'J-002129', 'Q4982520', 'SR-01000872775-1', 'InChI=1/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)', 'Bucetin', 'Bucetin', '1083-57-4']"	223.120843	0.95168	both	mcebio	pluskal_mce_1D1_M4_id
YOELZIQOLWZLQC-UHFFFAOYSA-N	YOELZIQOLWZLQC	Fc1ccc(-c2c(-c3ccncc3)n3CCSc3n2)cc1	Fc1ccc(-c2c(-c3ccncc3)n3CCSc3n2)cc1	skf-86002	['skf-86002', '72873-74-6', 'Skf 86002', 'SK&F 86002', '6-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo(2,1-b)thiazole', 'SKF86002', '6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b]thiazole', '9R6QDF1UO7', '6-(4-fluorophenyl)-5-pyridin-4-yl-2,3-dihydroimidazo[2,1-b][1,3]thiazole', 'CHEMBL313417', '4-[6-(4-fluorophenyl)-2H,3H-imidazo[2,1-b][1,3]thiazol-5-yl]pyridine', '6-(4-Fluorophenyl)-5-(4-pyridyl)-2,3-dihydroimidazo[2,1-b]-thiazole', 'MFCD00869367', 'SK&F-86002', 'Imidazo(2,1-b)thiazole, 6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)-', '6-(4-fluorophenyl)-5-(4-pyridyl)-2,3-dihydroimidazo[2,1-b]thiazole', 'SK&F 86002-A(2)', 'C16H12FN3S', 'Imidazo[2,1-b]thiazole, 6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)-', '5-(4-Pyridyl)-6-(4-fluorophenyl)-2,3-dihydroimidazo(2,1-b)-thiazole', 'UNII-9R6QDF1UO7', 'Imidazo[2,1-b]thiazole,6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)-', 'SCHEMBL146947', 'GTPL6040', 'SCHEMBL9436165', 'BDBM14832', 'CHEBI:93705', 'DTXSID70223168', 'YOELZIQOLWZLQC-UHFFFAOYSA-N', 'HMS3229O12', 'BCP14402', 'EX-A1033', 'GI98581X', 'HSCI1_000251', 'KSF-86002', 'NSC756493', 'AKOS016004898', 'CCG-206882', 'CS-3880', 'NSC-756493', 'SKF-86002?', 'NCGC00092295-02', 'NCGC00092295-08', 'AC-35305', 'AS-72647', 'HY-12511', 'SK-86002', 'FT-0700355', 'SKF-86002, >=98% (HPLC), solid', 'AB01092382-01', 'A866190', 'BRD-K96809896-001-01-9', 'Q27088814', 'SKF-86002 - CAS 72873-74-6', '3-(4-fluorophenyl)-2-pyridin-4-yl-6-thia-1,4-diazabicyclo[3.3.0]octa-2,4-diene', 'SKF-86002-A2', 'DB-074637', '6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)-Imidazo[2,1-b]thiazole', 'skf-86002', 'SKF-86002', '72873-74-6']	297.073597	2.988850000000001	positive	mcebio	pluskal_mce_1D1_M5_id
ISPBCAXOSOLFME-UHFFFAOYSA-N	ISPBCAXOSOLFME	CCOc1cn(-c2c(C)cc(F)cc2)nc1C(=O)Nc1cc(F)c(Oc2c3cc(OC)c(OC)cc3ncc2)cc1	CCOc1cn(-c2c(C)cc(F)cc2)nc1C(=O)Nc1cc(F)c(Oc2c3cc(OC)c(OC)cc3ncc2)cc1	LDC1267	['LDC1267', '1361030-48-9', 'LDC-1267', 'N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide', 'CHEMBL3808844', 'N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluoro-2-methylphenyl)-1H-pyrazole-3-carboxamide', 'N-(4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)-3-FLUOROPHENYL)-4-ETHOXY-1-(4-FLUORO-2-METHYLPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE', 'N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluoro-2-methylphenyl)-1H-pyrazole-3-carboxamide', 'DK8ACB2D8P', 'SCHEMBL167963', 'GTPL8247', 'BCP14023', 'EX-A2265', 'BDBM50172075', 's7638', 'AKOS026750422', 'CCG-270046', 'CS-3603', 'SB19391', 'NCGC00386431-02', 'AC-31422', 'AS-55927', 'HY-12494', 'N-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-phenyl]-4-ethoxy-1-(4-fluoro-2-methyl-phenyl)pyrazole-3-carboxamide', 'C72452', 'A886866', 'Q27079711', 'Z3244719783', '1H-Pyrazole-3-carboxamide, N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluoro-2-methylphenyl)-', 'R6H', 'A13003', 'LDC1267', 'LDC1267', '1361030-48-9']	560.187126	3.0471100000000018	both	mcebio	pluskal_mce_1D1_M5_id
FHCSBLWRGCOVPT-UHFFFAOYSA-N	FHCSBLWRGCOVPT	CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4)n3)cc2)CC1	CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4)n3)cc2)CC1	AZD2858	['AZD2858', '486424-20-8', 'AZD-2858', '3-amino-6-(4-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-N-(pyridin-3-yl)pyrazine-2-carboxamide', 'AZD 2858', '3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide', 'CHEMBL2177161', '486424-20-8 (free base)', '3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide', '3-amino-6-(4-(4-methylpiperazin-1-ylsulfonyl)phenyl)-N-(pyridin-3-yl)pyrazine-2-carboxamide', '3-amino-6-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-N-3-pyridinyl-2-pyrazinecarboxamid', '3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(pyridin-3-yl)pyrazine-2-carboxamide', 'GSK-3 inhibition', 'GTPL8478', 'SCHEMBL3327702', 'EX-A707', 'CHEBI:167652', 'FHCSBLWRGCOVPT-UHFFFAOYSA-N', 'HMS3653E04', 'HMS3886P11', 'AZD2858?', 'BCP08089', 'AZ2858', 'BDBM50397745', 'MFCD26397072', 's7253', 'AKOS026750282', 'CCG-269270', 'CS-1672', 'SB19272', 'compound 18 [PMID: 22489897]', 'NCGC00386288-05', 'NCGC00386288-06', 'AC-30277', 'AS-56005', 'HY-15761', 'FT-0700316', 'SW219701-1', 'A871895', 'J-690306', 'Q27074728', '3-amino-6-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-N-3-pyridinyl-2-pyrazinecarboxamide', '2-(4-Fluoro-phenyl)-6-methyl-4-(3-trifluoromethyl-phenyl)-1,6-dihydro-2H-1,2,5,6,7-pentaaza-as-indacen-3-one', 'GR9', 'AZD2858', 'AZD2858', '486424-20-8']	453.158309	0.0052400000000014	both	mcebio	pluskal_mce_1D1_M5_id
GVBAXIVNAHMIGH-UHFFFAOYSA-N	GVBAXIVNAHMIGH	COc1c(Nc2ncc3CN(c4c(C)cccc4C)C(=O)N(C4CCC4)c3n2)ccc(N2CCN(C)CC2)c1	COc1c(Nc2ncc3CN(c4c(C)cccc4C)C(=O)N(C4CCC4)c3n2)ccc(N2CCN(C)CC2)c1	YKL-06-061	['YKL-06-061', '2172617-15-9', 'YKL 06-061', 'CID 132992144', '1-Cyclobutyl-3-(2,6-dimethylphenyl)-7-(2-methoxy-4-(4- methylpiperazin-1-yl)phenylamino)-3,4- dihydropyrimido[4,5-d]pyrimidin-2(1H)-one', '1-cyclobutyl-3-(2,6-dimethylphenyl)-7-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one', 'CHEMBL4540722', 'SCHEMBL21479360', 'BCP34520', 'EX-A3592', 'XLD61715', 'AKOS037648878', 'BS-15922', 'HY-120056', 'CS-0069399', 'S0051', 'D70084', '1-Cyclobutyl-3-(2,6-dimethylphenyl)-7-(2-methoxy-4-(4-', 'YKL-06-061; YKL06-061;  YKL-06061; YKL06061; YKL 06061', '1-Cyclobutyl-3-(2,6-dimethylphenyl)-7-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one', '1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one', 'YKL-06-061', 'YKL-06-061', '2172617-15-9']	527.300873	2.5669500000000003	positive	mcebio	pluskal_mce_1D1_M5_id
VQYYQSZNRVQLIS-UHFFFAOYSA-N	VQYYQSZNRVQLIS	Cc1c(C(=O)Nc2cc(F)c(Oc3c4ccc(OCC(C)(C)O)cc4ncc3)cc2)c(=O)n(-c2ccccc2)n1C	Cc1c(C(=O)Nc2cc(F)c(Oc3c4ccc(OCC(C)(C)O)cc4ncc3)cc2)c(=O)n(-c2ccccc2)n1C	Ningetinib	['Ningetinib', '1394820-69-9', 'CT-053 free base', 'CT053PTSA free base', 'CT-053-ptsa free base', 'CT053PTSA', 'PW3Q92Z6A4', 'CT-053', 'N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide', 'N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide', 'N-(3-Fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxamide', 'ningetinib-tosylate', 'NINGETINIB [WHO-DD]', 'UNII-PW3Q92Z6A4', 'CT053PTSACT-053', 'CHEMBL3984441', 'SCHEMBL12003786', 'US9133162, Example 1', 'GTPL11624', 'Example 1 [US9133162]', 'VQYYQSZNRVQLIS-UHFFFAOYSA-N', 'BDBM180270', 'CT053', 'EX-A1889', 'NSC781652', 's6870', 'AKOS037648725', 'HY-107145A', 'NSC-781652', 'SB16886', 'BN168497', 'BS-15365', 'CS-0027542', 'D80710', 'A903381', '1H-PYRAZ1H-Pyrazole-4-carboxamide, N-[3-fluoro-4-[[7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl]oxy]phenyl]-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-', '1H-Pyrazole-4-carboxamide, N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-', 'DE-120;N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide', 'Ningetinib', 'Ningetinib', '1394820-69-9']	556.212198	3.770220000000003	positive	mcebio	pluskal_mce_1D1_M5_id
BPVZKUXLOLRECL-UHFFFAOYSA-N	BPVZKUXLOLRECL	O=C(Nc1c(-c2ccccn2)[nH]nc1)c1nn(C2CCNCC2)cc1Cl	O=C(Nc1c(-c2ccccn2)[nH]nc1)c1nn(C2CCNCC2)cc1Cl	BDP5290	['BDP5290', '1817698-21-7', '4-Chloro-1-(Piperidin-4-Yl)-N-[3-(Pyridin-2-Yl)-1h-Pyrazol-4-Yl]-1h-Pyrazole-3-Carboxamide', '4-chloro-1-(4-piperidyl)-N-[5-(2-pyridyl)-1h-pyrazol-4-yl]pyrazole-3-carboxamide', '4-chloro-1-piperidin-4-yl-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyrazole-3-carboxamide', '4-chloro-1-(piperidin-4-yl)-N-[5-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide', '4-chloro-1-(piperidin-4-yl)-N-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxamide', 'BCP29732', 'EX-A3767', 'BDP 5290;BDP-5290', 'CS-8133', 'AC-36628', 'HY-12437', 'MS-25998', 'Q27453785', '3FV', 'A16966', 'BDP5290', 'BDP5290', '1817698-21-7']	371.126136	1.6830599999999991	both	mcebio	pluskal_mce_1D1_M5_id
CATMPQFFVNKDEY-YPMHNXCESA-N	CATMPQFFVNKDEY	NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O	N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O	Golotimod	['Golotimod', '229305-39-9', 'SCV-07', 'gamma-D-Glu-L-trp', 'SCV07', 'gamma-D-Glutamyl-L-tryptophan', 'SCV 07', '(2R)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid', '(R)-2-Amino-5-(((S)-1-carboxy-2-(1H-indol-3-yl)ethyl)amino)-5-oxopentanoic acid', '637C487Y09', 'H-D-Glu(Trp-OH)-OH', 'Golotimod [USAN]', 'Golotimod [USAN:INN]', '(2R)-2-Amino-5-(((1S)-1-carboxy-2-(1H-indol-3-yl)ethyl)amino)-5-oxopentanoic acid', 'UNII-637C487Y09', 'GOLOTIMOD [INN]', 'Golotimod (SCV-07)', 'Golotimod (USAN/INN)', 'Golotimod (SCV-07)?', 'GOLOTIMOD [WHO-DD]', 'H-D-Glu(L-Trp-OH)-OH', '(gamma-glutamyl-L-tryptophan)', 'SCHEMBL727944', 'CHEMBL2103812', 'L-Tryptophan, D-gamma-glutamyl-', 'DTXSID10177474', 'CATMPQFFVNKDEY-YPMHNXCESA-N', 'CHEBI:177459', 'BCP24651', 'MFCD28137704', 'NSC755401', 'AKOS030573318', 'DB05475', 'NSC-755401', 'D-.GAMMA.-GLUTAMYL-L-TRYPTOPHAN', 'HY-14743', 'MS-25023', 'CS-0003532', 'NS00068645', 'D08928', 'Q27095684', 'H-D-Glu(L-Trp-OH)-OH;SCV 07;gamma-D-Glu-L-trp;SCV-07;SCV07', '(2R)-2-amino-5-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid', 'GAMMA-D-GLU-TRP-OH', 'H-gamma-D-Glu-Trp-OH; Bestim', 'Golotimod (hydrochloride)', 'HY-14743B', 'CS-0101904', 'SCV 07 (hydrochloride); Gamma-D-glutamyl-L-tryptophan (hydrochloride)', 'Golotimod', 'Golotimod (hydrochloride)', '229305-39-9']	333.132471	-0.0112299999999986	both	mcebio	pluskal_mce_1D1_M5_id
WLOHNSSYAXHWNR-DWIOZXRMSA-N	WLOHNSSYAXHWNR	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C2NC(COCCOC)OC(C2C)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O	Dirithromycin	['Dirithromycin', '62013-04-1', 'Dynabac', 'Dirithromycine', 'Dirithromycinum', 'Diritromicina', 'LY-237216', 'LY 237216', 'UNII-1801D76STL', 'CCRIS 9506', '(9S)-9-Deoxo-11-deoxy-9,11-(imino((1R)-2-(2-methoxyethoxy)ethylidene)oxy)erythromycin', 'MLS000028564', 'CHEBI:474014', '1801D76STL', 'Dirithromycinum [Latin]', 'NSC-758672', 'SMR000058954', 'MLS001074061', 'AS-E 136', 'Dirithromycin [USAN:USP:INN:BAN]', 'MFCD00865041', 'Erythromycin, 9-deoxo-11-deoxy-9,11-(imino(2-(2-methoxyethoxy)ethylidene)oxy)-, (9S(R))-', 'NSC 758672', 'Dirithromycinum (Latin)', 'LY237216', 'DIRITHROMYCIN (MART.)', 'DIRITHROMYCIN [MART.]', 'DIRITHROMYCIN (USP-RS)', 'DIRITHROMYCIN [USP-RS]', 'DIRITHROMYCIN (EP IMPURITY)', 'DIRITHROMYCIN [EP IMPURITY]', 'DIRITHROMYCIN (EP MONOGRAPH)', 'DIRITHROMYCIN (USP IMPURITY)', 'DIRITHROMYCIN [EP MONOGRAPH]', 'DIRITHROMYCIN [USP IMPURITY]', 'Dirithromycin (USAN:USP:INN:BAN)', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3-ethyl-2,10-dihydroxy-7-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-15-((2-methoxyethoxy)methyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one', 'Dirithromycine [French]', 'Diritromicina [Spanish]', 'DTXCID4028882', 'Divitross', 'Noriclan', 'Valodin', '(9S)-9-Deoxo-11-deoxy-9,11-[imino[(1R)-2-(2-methoxyethoxy)ethylidene]oxy]erythromycin', 'NCGC00178154-03', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-((2-methoxyethoxy)methyl)-2,6,8,10,12,17-hexamethyl-5-oxo-9-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-4,16-dioxa-14-azabicyclo(11.3.1)heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', 'DI0', 'Dynabac (TN)', 'Spectrum_001476', 'SpecPlus_000868', 'Opera_ID_1686', 'Prestwick3_000557', 'Spectrum2_001655', 'Spectrum3_001630', 'Spectrum4_000597', 'Spectrum5_000715', 'Dirithromycin (USP/INN)', 'DIRITHROMYCIN [MI]', 'DIRITHROMYCIN [INN]', 'DIRITHROMYCIN [USAN]', 'BSPBio_000633', 'BSPBio_003299', 'DIRITHROMYCIN [VANDF]', 'KBioGR_001094', 'KBioSS_001956', 'DivK1c_006964', 'SPECTRUM1504144', 'SPBio_001809', 'DIRITHROMYCIN [WHO-DD]', 'BPBio1_000697', 'CHEMBL1237072', 'CHEMBL3039471', 'BDBM59397', 'cid_6473883', 'GTPL12928', 'KBio1_001908', 'KBio2_001956', 'KBio2_004524', 'KBio2_007092', 'KBio3_002519', 'ASE 136', 'ASE-136', 'J01FA13', 'HMS1922D13', 'HMS2093A06', 'HMS2096P15', 'HMS2233M04', 'HMS3713P15', 'DIRITHROMYCIN [ORANGE BOOK]', 'CCG-39072', 'AKOS025310151', 'DB00954', 'NCGC00178154-01', 'NCGC00178154-02', 'SBI-0052687.P002', 'AB00513862', 'NS00011655', 'D03865', 'T72716', 'AB00053192_13', 'A833532', 'SR-01000721832', 'SR-05000001888', 'Q1989071', 'SR-01000721832-3', 'SR-05000001888-1', '(9S)-9-deoxo-11-deoxy-9,11-[imino[2-(2-methoxyethoxy)ethylidene]erythromycin', 'Erythromycin, 9-deoxo-11-deoxy-9,11-(imino(2-(2-methoxyethoxy)ethylidene)oxy)-,(9S(R))-', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one', '(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one', '(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,15R,17S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-11-ethyl-4,12-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-10,14-dioxa-16-azabicyclo[11.3.1]heptadecan-9-one', '(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,15R,17S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-11-ethyl-7-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-4,12-bis(oxidanyl', '(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,15R,17S)-5-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,12-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-10,14-dioxa-16-azabicyclo[11.3.1]heptadecan-9-one', '(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,15R,17S)-5-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-11-ethyl-4,12-dihydroxy-7-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-10', '[9S(R)]-9-Deoxo-11-deoxy-9,11-[imino[2-(2-methoxy)ethylidene]oxy]erthromycin; LY-237216', 'Dirithromycin', 'Dirithromycin', '62013-04-1']	834.545305	2.201700000000009	missing	mcebio	pluskal_mce_1D1_M5_id
VSRBKQFNFZQRBM-UHFFFAOYSA-N	VSRBKQFNFZQRBM	CCCCCC(C)N	CCCCCC(C)N	2-AMINOHEPTANE	['2-AMINOHEPTANE', 'tuaminoheptane', '123-82-0', '2-Heptylamine', '2-Heptanamine', 'heptan-2-amine', '1-Methylhexylamine', 'Heptamine', 'Tuamine', 'Heptin', 'Heptedrine', 'Tuaminoheptan', 'Rineptil', 'Rineptyl', 'Methyl-n-hexylamine', 'Armeen L-7', 'Tuaminoheptanum', 'Tuaminoheptanez', 'Hexylamine, 1-methyl-', '(+)-2-Aminoheptane', 'NSC-1091', 'Z0420GYD84', 'DL-2-Aminoheptane', 'Tuaminoheptane (INN)', 'Tuaminheptanum', 'sec-Heptanamine', 'Heptamine, sympathomimetic', 'TUAMINOHEPTANE [INN]', 'DL-2-Aminoheptan', '(RS)-2-Heptylamin', 'Tuaminoheptano', 'WLN: ZY5 & 1', 'Heptamine (sympathomimetic)', 'Tuaminoheptanum [INN-Latin]', 'Tuaminoheptano [INN-Spanish]', '1-Methyl-hexylamine', 'NSC 1091', 'EINECS 204-655-5', 'BRN 0635676', 'UNII-Z0420GYD84', 'AI3-16557', 'Tuaminoheptane [USP:INN:BAN]', '2-amino-heptane', '1-Methylhexylamine #', '(?)-2-Aminoheptane', 'Spectrum_000548', '2-Aminoheptane, 99%', 'Spectrum2_000547', 'Spectrum3_001380', 'Spectrum4_000378', 'Spectrum5_001517', 'TUAMINOHEPTANE [MI]', 'SCHEMBL37510', 'BSPBio_002940', 'KBioGR_000875', 'KBioSS_001028', '3-04-00-00374 (Beilstein Handbook Reference)', 'DivK1c_000267', 'SPBio_000593', 'CHEMBL123693', 'TUAMINOHEPTANE [WHO-DD]', 'DTXSID6048468', 'KBio1_000267', 'KBio2_001028', 'KBio2_003596', 'KBio2_006164', 'KBio3_002160', 'VSRBKQFNFZQRBM-UHFFFAOYSA-', 'AMY3809', 'NSC1091', 'CHEBI:134753', 'NINDS_000267', 'SODIUMHEXAFLUOROARSENATE(V)', 'HMS3885L06', 'HY-B0952', 'NSC27160', 'MFCD00008101', 'NSC-27160', 's4520', 'AKOS009031171', 'CCG-266064', 'DB13238', 'IDI1_000267', 'NCGC00178382-01', 'AS-56444', 'BP-10641', 'SBI-0051550.P002', 'FT-0605043', 'FT-0605250', 'H0645', 'NS00000552', 'EN300-21292', 'Tuaminoheptane 100 microg/mL in Acetonitrile', 'D07371', 'D90921', 'AB00053564_02', 'J-004986', 'Q4000097', 'F0001-0370', 'Z104495176', 'InChI=1/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3', '(^+)-2-Aminoheptane, 98+%', 'STL453605', 'DB-041746', 'DB-070590', '1-Methylhexylamine; 2-Heptylamine', '2-AMINOHEPTANE', '2-Aminoheptane', '123-82-0']	115.1361	1.9139	missing	mcebio	pluskal_mce_1D1_M5_id
HTIQEAQVCYTUBX-UHFFFAOYSA-N	HTIQEAQVCYTUBX	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	amlodipine	['amlodipine', '88150-42-9', 'Norvasc', 'Amlocard', 'Coroval', 'Lipinox', 'Amlodipino', 'Amlodipinum', 'Amlodipine Free Base', 'AMLODIPINE BASE', 'Caduet', 'Istin', 'Amlodipinum [Latin]', 'CHEBI:2668', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Amlodis', 'UNII-1J444QC288', 'HSDB 7079', 'HGP0904', 'UK-4834011', 'HGP-0904', 'Norvasc (TN)', 'CKD-330 COMPONENT AMLODIPINE', '1J444QC288', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXSID7022596', 'EC 425-820-1', 'Amlodipino [Spanish]', '88150-42-9 (free base)', 'Amlodipinum (Latin)', 'MFCD00864687', '(R)-Amlodipine-d4', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', 'Amlodipine [INN:BAN]', 'AMLODIPINE (MART.)', 'AMLODIPINE [MART.]', 'Racemic Amlodipine', '(RS)-3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylat', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-', '3-ethyl 5-methyl 2-{[(2-aminoethyl)oxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'SR-05000001461', 'NCGC00165957-04', 'Amlodipine 100 microg/mL in Acetonitrile', 'amlodipina', '(RS)-3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[2-aminoethoxymethyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', 'amlodipine (NORVASC)', 'AMLODIPINE [MI]', 'Amlodipine (USP/INN)', 'AMLODIPINE [INN]', 'Spectrum2_000486', 'Spectrum3_001004', 'Spectrum4_001132', 'Spectrum5_001550', 'AMLODIPINE [VANDF]', 'AMLODIPINE [WHO-DD]', 'CHEMBL1491', 'SCHEMBL26478', 'BSPBio_002727', 'KBioGR_001643', '3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'MLS001401409', 'AMLODIPINE [EMA EPAR]', 'BIDD:GT0810', 'SPBio_000351', 'DTXCID302596', 'GTPL6981', 'AMLODIPINE [ORANGE BOOK]', 'CHEMBL3211346', 'CHEMBL3304444', 'KBio3_001947', 'C08CA01', 'Copalia (amlodipine + valsartan)', 'Morphine Sulfate Pentahydrate USP', 'BCPP000403', 'HMS2052N03', 'HMS2089H07', 'HMS2231K08', 'HMS3370G17', 'HMS3394N03', 'HMS3651I04', 'HMS3713C10', 'BCP02420', 'HY-B0317', 'BDBM50088383', 's1905', 'AKOS015843475', 'AC-4535', 'BCP9000295', 'CCG-101157', 'CCG-220414', 'DB00381', 'NC00407', 'NCGC00165957-01', 'NCGC00165957-02', 'NCGC00165957-03', 'NCGC00165957-05', 'NCGC00165957-07', '3-Ethyl 5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', 'AS-13747', 'BA164164', 'CPD000469198', 'O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'PD003146', 'PD033068', 'SMR000469198', 'SY104813', 'UK-48340', 'FT-0602653', 'FT-0657130', 'FT-0662111', 'FT-0662112', 'NS00000043', 'SW220228-1', 'C06825', 'D07450', 'EN300-708796', 'AB01209618-01', 'AB01274726-01', 'AB01274726-02', 'AB01274726_03', 'AB01274726_04', 'AB01274726_05', 'Katerzia (amlodipine oral suspension, 1 mg/mL)', 'A842481', 'Q411347', 'Katerzia&reg (amlodipine oral suspension, 1 mg/mL)', 'SR-05000001461-3', 'SR-05000001461-4', 'SR-05000001461-5', 'BRD-A22032524-074-02-4', 'BRD-A22032524-074-03-2', 'BRD-A22032524-074-04-0', '2-(2-aminoethoxy)methyl-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methylester', '2-[2-Aminoethoxymethyl]-3-ethoxycarbonyl-4-(2-chlorophenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE', '3-ethyl 5-methyl ester 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid', '3-Ethyl 5-methylester, (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl 5-methylester, (+/-)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylate', '3-Ethyl-5-methyl (.+/-.)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-1-deuterio-2-[2-(dideuterioamino)ethoxymethyl]-6-methyl-4H-pyridine-3,5-dicarboxylate', 'Amvaz', 'Amdepin', 'Amdipin', 'Amlodin', 'Pelmec', '(S)-Amlodipine-d4', 'STL356053', '2-[(2-Aminoethoxy)-methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5- pyridinedicarboxylic acid 3-ethyl 5-methyl ester benzene sulfonate', '88150-47-4', 'Amlodipine (maleate)', 'Amlodipine maleate', 'Amlodipine maleate [USAN]', 'CQ27G2BZJM', '1357024-06-6', 'UK-48,340-11', 'Amlodipine (+-)-form maleate', '(Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate maleate', 'UK-48340-11', 'Amlodipine maleate (USAN)', 'UNII-CQ27G2BZJM', 'UK 48,340-11', 'Amvaz (TN)', '3-Ethyl 5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate, maleate (1:1)', 'SCHEMBL121252', 'AMLODIPINE MALEATE [MI]', 'CHEMBL1200984', 'HY-B0317A', 'DTXSID601027708', 'AMLODIPINE MALEATE [MART.]', 'AMLODIPINE MALEATE [WHO-DD]', 'BCP12616', 'MFCD02259457', 's5966', 'AKOS015962119', 'AC-4701', 'CS-3987', 'AMLODIPINE MALEATE [ORANGE BOOK]', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (+-)-, (Z)-2-butenedioate (1:1)', 'AS-14630', 'BA164165', 'D02914', 'Q27275625', '2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine maleate', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-, (Z)-2-BUTENEDIOATE (1:1)', '3,5-Pyridinedicarboxylic acid,2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-,3-ethyl 5-methyl ester, (2Z)-2-butenedioate (1:1)', '3-ETHYL 5-METHYL 2-(2-AMINOETHOXYMETHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE MALEATE (1:1)', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylatemaleate', 'amlodipine', 'Amlodipine (maleate)', '88150-47-4']	408.1452	2.211590000000001	both	mcebio	pluskal_mce_1D1_M5_id
NFBAXHOPROOJAW-UHFFFAOYSA-N	NFBAXHOPROOJAW	O=C1c2ccccc2C(=O)C1c1ccccc1	O=C1c2ccccc2C(=O)C1c1ccccc1	phenindione	['phenindione', '83-12-5', '2-Phenyl-1,3-indandione', '2-Phenyl-1H-indene-1,3(2H)-dione', 'Rectadione', 'Phenylindanedione', 'Phenylindione', 'Danilone', 'Dindevan', 'Hedulin', 'Athrombon', 'Danedion', 'Diophindane', 'Emandione', 'Fenhydren', 'Phenhydren', 'Phenillin', 'Theradione', 'Fenindion', 'Hemolidione', 'Phenyline', 'Danilon', 'Diadilan', 'Dineval', 'Emandion', 'Eridione', 'Fenilin', 'Phenylen', 'Phenylin', 'Pindione', 'Tromazal', 'Trombol', 'Bindan', 'Indema', 'Indon', 'Cronodione', 'Thrombasal', 'Indion', '2-Phenylindandione', '2-Phenyl-1,3-diketohydrindene', 'Fenindiona', 'Phenindionum', '1H-Indene-1,3(2H)-dione, 2-phenyl-', 'Phenyllin', '2-Phenyl-1,3-indanedione', '2-phenylindene-1,3-dione', '2-phenyl-2,3-dihydro-1H-indene-1,3-dione', '1,3-Indandione, 2-phenyl-', '2-Fenyloindandion-1,3', 'Fenindiona [INN-Spanish]', 'Phenindionum [INN-Latin]', '2-phenyl-1,3(2H)-Indenedione', 'PID', 'HSDB 3155', '2-Phenylindan-1,3-dione', 'EINECS 201-454-4', 'NSC 41693', 'NSC-41693', 'Phenindione (INN)', 'UNII-5M7Y6274ZE', 'CHEBI:8066', 'DTXSID5023453', '5M7Y6274ZE', 'CHEMBL711', 'Phenindione [USP:INN:BAN]', 'MLS000069422', 'DTXCID803453', 'MFCD00003782', 'CAS-83-12-5', 'NCGC00016329-01', 'SMR000059058', 'PHENINDIONE [INN]', 'Fenindiona (INN-Spanish)', 'Phenindionum (INN-Latin)', 'PHENINDIONE (MART.)', 'PHENINDIONE [MART.]', 'Phenindione (USP:INN:BAN)', 'Fenindione', 'phenylindandione', '2-Fenyloindandion-1,3 [Polish]', '2 Phenyl 1,3 indandione', '2-phenylindane-1,3-dione', 'Hedulin (TN)', 'SR-01000721861', 'Phenindion', 'Prestwick_872', 'HEDUCIN', 'Phenindione(Rectadione)', 'Spectrum_000927', 'Phenindione (Rectadione)', 'PHENINDIONE [MI]', 'Opera_ID_1966', 'Prestwick0_000538', 'Prestwick1_000538', 'Prestwick2_000538', 'Prestwick3_000538', 'Spectrum2_000999', 'Spectrum3_000710', 'Spectrum4_000476', 'Spectrum5_001070', 'P1029', 'Rectadione;phenylindandione', 'PHENINDIONE [HSDB]', '2-Phenyl-indan-1,3-dione', '1H-Indene-1, 2-phenyl-', 'Oprea1_684242', 'SCHEMBL33831', 'BSPBio_000555', 'BSPBio_002499', 'KBioGR_000952', 'KBioSS_001407', 'PHENINDIONE [WHO-DD]', 'MLS001148439', 'DivK1c_000307', 'SPECTRUM1500477', 'SPBio_001097', 'SPBio_002476', 'BPBio1_000611', 'GTPL6838', 'HMS500P09', 'KBio1_000307', 'KBio2_001407', 'KBio2_003975', 'KBio2_006543', 'KBio3_001719', 'B01AA02', 'PHENINDIONE [ORANGE BOOK]', 'NINDS_000307', 'WLN: L56 BV DV CHJ CR', '2-PHENYLINDAN-1-3-DIONE', 'HMS1569L17', 'HMS1920F20', 'HMS2091N22', 'HMS2096L17', 'HMS2234N06', 'HMS3651M04', 'HMS3713L17', 'Pharmakon1600-01500477', '2-Phenyl-1,3-indandione, 97%', 'HY-B0325', 'NSC41693', '1,3(2H)-Indenedione, 2-phenyl-', 'Tox21_110375', 'BDBM50280157', 'CCG-40217', 'NSC757269', 's1921', 'AKOS000445019', 'Tox21_110375_1', 'DB00498', 'NSC-757269', 'IDI1_000307', 'NCGC00016329-02', 'NCGC00016329-03', 'NCGC00016329-04', 'NCGC00016329-05', 'NCGC00016329-07', 'NCGC00094756-01', 'NCGC00094756-02', 'NCGC00094756-03', 'NCGC00094756-04', 'BS-18169', 'SY051560', 'SBI-0051480.P003', 'AB00052069', 'NS00003441', 'SW196997-3', 'C07584', 'D08354', 'D92057', 'EN300-123539', 'AB00052069_13', 'AB00052069_14', 'Q1640947', 'SR-01000721861-2', 'SR-01000721861-3', 'BRD-K70592963-001-21-7', 'BRD-K70592963-001-26-6', 'Z276115700', 'Phenindione, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13', 'UAS', 'STK395038', 'phenindione', 'Phenindione', '83-12-5']	222.06808	2.685270000000001	missing	mcebio	pluskal_mce_1D1_M6_id
MOTJMGVDPWRKOC-QPVYNBJUSA-N	MOTJMGVDPWRKOC	CCCCN(CCCC)C(=O)CN1CC(c2cc3c(cc2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1	CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1	Atrasentan	['Atrasentan', '173937-91-2', 'ABT-627', 'Atrasentan [INN]', 'A 127722', 'A-127722', 'A-147627', '195704-72-4', '(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid', '(+)-A 127722', 'CHEMBL9194', 'V6D7VK2215', 'A127722', 'Xinlay', '(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-, (2R,3R,4S)-', 'ABT 627', 'rel-(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid', 'UNII-V6D7VK2215', 'ABT627', 'ABT 147627', 'ATRASENTAN [MI]', 'ATRASENTAN [VANDF]', 'ATRASENTAN [WHO-DD]', 'SCHEMBL34654', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxo-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, (2R,3R,4S)-', 'ABT-627;(+)-A 127722;A-147627', 'GTPL3487', '(+)-A-127722', 'CHEBI:135810', 'MOTJMGVDPWRKOC-QPVYNBJUSA-N', '4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', 'EX-A7929', 'BDBM50051007', 'NSC720763', 'AKOS030255123', 'DB06199', 'NSC-720763', 'NCGC00378853-01', 'NCGC00378853-03', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, (2R-(2alpha,3beta,4alpha))-', 'HY-114674', 'CS-0063769', 'NS00069259', 'Q125083', '2R-(4-methoxyphenyl)-4S(1,N-di(n-butyl)aminocarbonyl-methyl)-pyrrolidine-3R-carboxylic acid', '(2r,3r,4s)-(+)-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(n,n-di(n-butyl)aminocarbonylmethyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-1-((DIBUTYLCARBAMOYL)METHYL)-2-(P-METHOXYPHENYL)-4-(3,4-(METHYLENEDIOXY)PHENYL)-3-PYRROLIDINECARBOXYLIC ACID', '(2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '3-PYRROLIDINECARBOXYLIC ACID, 4-(1,3-BENZODIOXOL-5-YL)-1-(2-(DIBUTYLAMINO)-2-OXOETHYL)-2-(4-METHOXYPHENYL)-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.))', 'rel-(2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid', 'A-455', '(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.', '195733-43-8', 'Atrasentan (hydrochloride)', 'Atrasentan hydrochloride', 'Atrasentan HCl', 'Atrasentan hydrochloride [USAN]', 'ABBOT-147627', 'E4G31X93ZA', '3-Pyrrolidinecarboxylicacid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2R,3R,4S)-', '195733-43-8 (HCl)', 'A-147627.1', 'Atrasentan hydrochloride (USAN)', 'Abbott 147627', 'UNII-E4G31X93ZA', '(2R,3R,4S)-1-((Dibutylcarbamoyl)methyl)-2-(p-methoxyphenyl)-4-(3,4-(methylenedioxy)phenyl)-3-pyrrolidinecarboxylic acid, monohydrochloride', '(2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride', '(2R,3R,4S)-4-(benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride.', 'A 147627.1', 'D03009', '(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride', 'CHEMBL2106068', 'DTXSID20173240', 'ABT-627 (hydrochloride);(+)-A 127722 (hydrochloride);A-147627 (hydrochloride)', 'EX-A4175', 'ATRASENTAN HYDROCHLORIDE [MI]', 'HY-15403A', 'MFCD13194884', 'CS-1373', 'ATRASENTAN HYDROCHLORIDE [MART.]', 'ATRASENTAN HYDROCHLORIDE [WHO-DD]', 'BS-16407', 'Atrasentan hydrochloride, >=98% (HPLC)', 'D82853', 'A930316', 'ABT-627;ABT627;ABT 627;Abbott 147627', 'Q27276859', '(2r,3r,4s)-(+)-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(n,n-di(n-butyl)aminocarbonylmethyl)-pyrrolidine-3-carboxylic acid hydrochloride salt', '(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride', '(2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylicacidhydrochloride', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, monohydrochloride, (2R,3R,4S)-', '3-PYRROLIDINECARBOXYLIC ACID, 4-(1,3-BENZODIOXOL-5-YL)-1-(2-(DIBUTYLAMINO)-2-OXOETHYL)-2-(4-METHOXYPHENYL)-, MONOHYDROCHLORIDE, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.))', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, monohydrochloride, (2R-(2alpha,3beta,4alpha))', 'ABT-627 (hydrochloride); (+)-A 127722 (hydrochloride); A-147627 (hydrochloride)', 'Atrasentan', 'Atrasentan (hydrochloride)', '195733-43-8']	510.272987	3.197350000000001	both	mcebio	pluskal_mce_1D1_M6_id
JLOXTZFYJNCPIS-FYWRMAATSA-N	JLOXTZFYJNCPIS	N#CC(=C(N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F	N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F	SL327	['SL327', '305350-87-2', 'SL-327', 'MEK1/2 Inhibitor', 'SL 327', '3-Amino-3-((4-aminophenyl)thio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile', '(Z)-3-amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile', 'alpha-[amino[(4-aminophenyl)thio]methylene]-2-(trifluoromethyl)benzeneacetonitrile', 'MFCD06411432', '(Z)-3-Amino-3-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile', '(E)-3-amino-3-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile', 'C16H12F3N3S', '(Z)-3-Amino-3-((4-aminophenyl)thio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile', 'Benzeneacetonitrile, alpha-[amino[(4-aminophenyl)thio]methylene]-2-(trifluoromethyl)-', '297744-39-9', 'alpha-{amino[(4-aminophenyl)thio]methylene}-2-(trifluoromethyl)benzeneacetonitrile', 'JLOXTZFYJNCPIS-FYWRMAATSA-N', 'Mek-1/Mek-2 Inhibitor', 'K00090', 'SCHEMBL570317', 'SCHEMBL570318', 'GTPL6008', 'CHEBI:92211', 'DTXSID90429549', '3-amino-3-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile', 'alpha-[Amino-(4-aminophenylthio)methylene)-2-(trifluoromethyl)phenylacetonitrile', 'HMS3229K18', 'HMS3414M21', 'HMS3678M21', 'HMS3884G03', 'BCP05310', 'EX-A1069', 'HB1350', 'HSCI1_000044', 's1066', 'AKOS024456884', 'CCG-206867', 'CS-0910', 'NCGC00092290-01', 'NCGC00092290-02', 'NCGC00092290-09', 'AC-33170', 'BS-16906', 'HY-15437', 'SW219839-1', 'A876156', 'J-018001', 'BRD-K12244279-001-01-7', 'Q27084156', '(2Z)-3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile', '?-[Amino[(4-aminophenyl)thio]methylene]-2-(trifluoromethyl)benzeneacetonitrile', '3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]acrylonitrile', '3-amino-3-[(4-aminophenyl)thio]-2-[2-(trifluoromethyl)phenyl]-2-propenenitrile', 'E/Z-a-[amino[(4-aminophenyl)thio]methylen]-2-(trifluoromethyl)benzeneacetonitrile', 'Z-& E-a-(Amino-((4-aminophenyl)thio)methylene)-2-(trifluoromethyl)benzeneacetonitrile', 'EC-000.2354', 'SL327', 'SL327', '305350-87-2']	335.070403	3.632740000000002	positive	mcebio	pluskal_mce_1D1_M6_id
UTNUDOFZCWSZMS-YFHOEESVSA-N	UTNUDOFZCWSZMS	CC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	Teriflunomide	"['Teriflunomide', '163451-81-8', '108605-62-5', 'Aubagio', 'Flucyamide', 'A77 1726', 'HMR1726', '(Z)-2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide', 'HMR-1726', 'HMR 1726', 'SU 20', 'A 771726', 'A-771726', 'A 77-1726', 'teriflunomida', 'teriflunomidum', 'CHEBI:68540', 'A771726', 'UNII-1C058IKG3B', '1C058IKG3B', '2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide', '(E/Z)-Teriflunomide', '(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide', '(Z)-2-cyano-alpha,alpha,alpha-trifluoro-3-hydroxy-p-crotonotoluidide', '2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-, (2Z)-', 'N-(4-Trifluoromethylphenyl)-2-cyano-2-hydroxycrotonamide', '2-hydroxyethylidene-cyanoacetic acid-4-trifluoromethyl anilide', 'A 1726', '2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide', '(2z)-2-Cyano-3-Hydroxy-N-[4-(Trifluoromethyl)phenyl]but-2-Enamide', '2-Butenamide, 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-', 'DTXSID80893457', 'Teriflunomide(Random Configuration)', 'A77-1726', 'Teriflunomide (USAN)', 'Teriflunomide [INN]', '2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-', 'TERIFLUNOMIDE [USAN]', 'TERIFLUNOMIDE (EP MONOGRAPH)', 'TERIFLUNOMIDE [EP MONOGRAPH]', '(Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide', '(Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide.', 'MFCD00910058', 'RS 61980', '2-Butenamide, 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-, (Z)-', '2-BUTENAMIDE, 2-CYANO-3-HYDROXY-N-(4-(TRIFLUOROMETHYL)PHENYL)-, (2Z)-', 'LEFLUNOMIDE IMPURITY B (EP IMPURITY)', 'LEFLUNOMIDE IMPURITY B [EP IMPURITY]', 'Teriflunomide [USAN:INN]', 'A77 1726 (E/Z) Mixture', '2-cyano-3-hydroxy-n-[4-(trifluoromethyl)phenyl]-2-butenamide', '2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide', '(2Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide', '(Z)-2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide', 'A26', 'Aubagio (TN)', 'SU-0020', 'RS-61980', ""(Z)-2-Cyano-alpha'alpha'alpha-trifluoro-3-hydroxy-p-crotonotoluidide"", 'TERIFLUNOMIDE [MI]', '(2Z)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylidene]-3-oxobutanenitrile', 'DIMETHYL APROBARBITAL', 'SCHEMBL22661', 'TERIFLUNOMIDE [VANDF]', 'Teriflunomide(A-771726)', 'Teriflunomide, A77 1726', 'TERIFLUNOMIDE [WHO-DD]', '2-Cyano-3-OH-N-(4-trifluoromethylphenyl)croton amide', 'GTPL6844', 'L04AA31', 'DTXCID401323471', 'TERIFLUNOMIDE [ORANGE BOOK]', '(2Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide', 'BDBM50018011', 'NSC766118', 's4169', 'AKOS015994773', 'CCG-267145', 'DB08880', 'LE-0275', 'NSC-766118', 'NCGC00263218-07', 'NCGC00263218-13', 'AC-26446', 'HY-110159', 'CS-0033021', 'SW219377-1', 'T3287', 'D10172', 'EN300-189832', 'AB01565775_02', 'A801897', 'A882574', 'J-010046', 'Q3077133', 'N-(4-trifluoromethylphenyl)-2-cyano-3-hydroxycrotonamide', 'Z1878131003', 'N-[4-(Trifluoromethyl)phenyl]-2-cyano-3-hydroxycrotonamide', '2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2Z-butenamide', 'A 77-1726;A771726;HMR1726;CAS# 108605-62-5', '(2Z)-2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide (Teriflunomide)', 'A 1726, A77-1726, A771726, Flucyamide, HMR 1726, N-(4-Trifluoromethylphenyl)-2-cyano-3-hydroxycrotoamide, SU 20', 'Malononitrilamide', 'Leflunomide EP Impurity B', 'Teriflunomide; Leflunomide USP RC B; Cyano Keto leflunomide impurity; N-(4-Trifluoromethylphenyl)-2-cyano-3-hydroxycrotonamide; 2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-beuteamide', 'Teriflunomide', 'Teriflunomide', '163451-81-8']"	270.061612	2.56416	negative	mcebio	pluskal_mce_1D1_M6_id
PIEQDBPBBQPLPL-UHFFFAOYSA-N	PIEQDBPBBQPLPL	FC(F)(F)Oc1cc(Cl)c(Oc2c(Cl)c(N3CCC(NC(=S)Nc4cnccc4)CC3)ncc2)cc1	FC(F)(F)Oc1cc(Cl)c(Oc2c(Cl)c(N3CCC(NC(=S)Nc4cnccc4)CC3)ncc2)cc1	DO-264	['DO-264', '2301866-59-9', 'DO264', '1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]pyridin-2-yl]piperidin-4-yl]-3-pyridin-3-ylthiourea', '1-(1-(3-Chloro-4-(2-chloro-4-(trifluoromethoxy)phenoxy)pyridin-2-yl)piperidin-4-yl)-3-(pyridin-3-yl)thiourea', 'CHEMBL4444498', 'compound 46', 'SCHEMBL23111592', 'GTPL10250', 'PIEQDBPBBQPLPL-UHFFFAOYSA-N', 'DO-26', 'BCP31625', 'BSD86659', 'EX-A3811', 'BDBM50526084', 'DO 264', 'DO264;DO 264', 'AKOS037648996', 'BS-16210', 'HY-114157', 'CS-0077182', 'D80833', 'DO-264', 'DO-264', '2301866-59-9']	557.066686	4.281250000000002	both	mcebio	pluskal_mce_1D1_M6_id
ABACVOXFUHDKNZ-UHFFFAOYSA-N	ABACVOXFUHDKNZ	CCC(=O)c1c(C)n(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1	CCC(=O)c1c(C)n(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1	A-867744	['A-867744', '1000279-69-5', '4-(5-(4-Chlorophenyl)-2-methyl-3-propionylpyrrol-1-yl)benzenesulfonamide', 'A 867744', 'CHEMBL490153', 'O6NW23A765', 'Benzenesulfonamide, 4-[5-(4-chlorophenyl)-2-methyl-3-(1-oxopropyl)-1H-pyrrol-1-yl]-', 'Benzenesulfonamide, 4-(5-(4-chlorophenyl)-2-methyl-3-(1-oxopropyl)-1H-pyrrol-1-yl)-', '4-[5-(4-chlorophenyl)-2-methyl-3-propanoyl-1H-pyrrol-1-yl]benzene-1-sulfonamide', 'UNII-O6NW23A765', '4-[5-(4-chlorophenyl)-2-methyl-3-propionylpyrrol-1-yl]benzenesulfonamide', 'ABACVOXFUHDKNZ-UHFFFAOYSA-N', '4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide', 'GTPL3986', 'SCHEMBL1459705', 'DTXSID20142875', 'BDBM50250187', 'AKOS016363413', 'CS-0271', 'NCGC00371047-02', 'AS-73954', 'HY-12149', 'F83439', 'A921547', 'Q27074090', '4-(5-(4-Chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)-benzenesulfonamide', '4-(5-(4-chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)benzenesulfonamide', '4-[5-(4-chloro-phenyl)-2-methyl-3-propionyl-pyrrol-1-yl]-benzenesulfonamide', '4-[5-(4-Chlorophenyl)-2-methyl-3-(1-oxopropyl)-1H-pyrrol-1-yl]benzenesulfonamide', 'A-867744', 'A-867744', '1000279-69-5']	402.080491	3.558760000000002	both	mcebio	pluskal_mce_1D1_M6_id
CKLGZXFOLMHCMC-UHFFFAOYSA-N	CKLGZXFOLMHCMC	COc1ccc(CN2C(=O)C(=O)c3c2ccc(OC(F)(F)F)c3)cc1	COc1ccc(CN2C(=O)C(=O)c3c2ccc(OC(F)(F)F)c3)cc1	1160247-92-6	['1160247-92-6', 'VU 0238429', 'VU0238429', '1-(4-methoxybenzyl)-5-(trifluoromethoxy)indoline-2,3-dione', '1-(4-METHOXYBENZYL)-5-TRIFLUOROMETHOXYISATIN', '1H-Indole-2,3-dione, 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)-', 'VU-0238429', 'ZH1ZWF5Q3P', 'CHEMBL466253', '1-[(4-Methoxyphenyl)methyl]-5-(trifluoromethoxy)-1H-indole-2,3-dione', 'MFCD16618396', 'ML-129', '1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione', '1-(4-Methoxy-benzyl)-5-trifluoromethoxy-1H-indole-2,3-dione', '1-((4-Methoxyphenyl)methyl)-5-(trifluoromethoxy)-1H-indole-2,3-dione', '1H-Indole-2,3-dione, 1-((4-methoxyphenyl)methyl)-5-(trifluoromethoxy)-', '1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione', 'UNII-ZH1ZWF5Q3P', 'GTPL3257', 'SCHEMBL24270342', 'DTXSID40655290', 'cid_42633508', 'CKLGZXFOLMHCMC-UHFFFAOYSA-N', 'HMS3414C19', 'HMS3678C19', 'ML129', 'BCP33882', 'EX-A4042', 'BDBM50258656', 's2646', 'AKOS024457724', 'AC-36485', 'AS-79991', 'HY-12157', 'CS-0003122', 'VU0238429-1', 'D81171', 'VU0238429, solubility: >=20 mg/mL in DMSO', 'J-003368', 'Q7907643', 'VU0238429; VU-0238429', '1160247-92-6', 'VU 0238429', '1160247-92-6']	351.071843	1.9084500000000004	missing	mcebio	pluskal_mce_1D1_M6_id
UQGKUQLKSCSZGY-UHFFFAOYSA-N	UQGKUQLKSCSZGY	CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	Olmesartan medoxomil	"['Olmesartan medoxomil', '144689-63-4', 'Benicar', 'Olmetec', 'CS-866', 'Cs 866', 'Olsertain', 'UNII-6M97XTV3HD', '6M97XTV3HD', 'NSC-758924', 'DTXSID9045924', 'Olmesartan-d4Medoxomil', ""1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester"", 'Olmesartan medoxomil (Standard)', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate', 'DTXCID7025924', 'NSC 758924', 'NCGC00095136-01', 'AZOR COMPONENT OLMESARTAN MEDOXOMIL', 'OLMESARTAN MEDOXOMIL COMPONENT OF AZOR', 'TRIBENZOR COMPONENT OLMESARTAN MEDOXOMIL', 'BENICAR HCT COMPONENT OLMESARTAN MEDOXOMIL', 'OLMESARTAN MEDOXOMIL COMPONENT OF TRIBENZOR', ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)Methyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)Methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-iMidazole-5-carboxylate"", ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate"", 'OLMESARTAN MEDOXOMIL COMPONENT OF BENICAR HCT', 'Benevas', 'Olvance', 'OLMESARTAN MEDOXOMIL (MART.)', 'OLMESARTAN MEDOXOMIL [MART.]', 'OLMESARTAN MEDOXOMIL (USP-RS)', 'OLMESARTAN MEDOXOMIL [USP-RS]', 'C29H30N6O6', ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(2H-tetrazol-5-yl)biphenyl-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate"", 'Benicar (TN)', 'Olmetec (TN)', 'OLMESARTAN MEDOXOMIL (EP MONOGRAPH)', 'OLMESARTAN MEDOXOMIL [EP MONOGRAPH]', 'OLMESARTAN MEDOXOMIL (USP MONOGRAPH)', 'OLMESARTAN MEDOXOMIL [USP MONOGRAPH]', 'Medoxomil, Olmesartan', 'CS866', 'SR-05000001987', 'votume', 'Openvas', 'CS-866DM', 'CS-866RN', 'Olmesartanmedoxomil', 'olmesartan-medoxomil', 'Olmesartan medoxomil [USAN:INN:BAN]', 'KS-1182', 'Olmesartan (medoxomil)', 'Spectrum_001944', 'Spectrum2_000506', 'Spectrum3_001676', 'Spectrum4_000740', 'Spectrum5_001556', 'SCHEMBL16403', 'BSPBio_003491', 'GTPL591', 'KBioGR_001040', 'KBioSS_002498', ""1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl) (1,1'-biphenyl)-4-yl)methyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl) methyl ester"", ""1H-imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-,(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester"", 'MLS006010109', 'SPECTRUM1505205', 'SPBio_000431', 'Olmesartan medoxomil (Benicar)', 'CHEMBL1200692', 'CHEBI:31932', 'KBio2_002490', 'KBio2_005058', 'KBio2_007626', 'KBio3_002711', 'UQGKUQLKSCSZGY-UHFFFAOYSA-N', 'HMS1922L15', 'HMS2089K18', 'HMS2093K16', 'HMS3651E13', 'HMS3715N09', 'HMS3743O09', 'Olmesartan medoxomil (JP17/USP)', 'OLMESARTAN MEDOXOMIL [INN]', 'OLMESARTAN MEDOXOMIL [JAN]', 'Pharmakon1600-01505205', 'OLMESARTAN MEDOXOMIL [USAN]', 'AMY22222', 'BCP05214', 'OLMESARTAN MEDOXOMIL [VANDF]', 'Tox21_111445', 'BDBM50442892', 'CCG-39596', 'HY-17005R', 'MFCD00944911', 'NSC758924', 's1604', 'OLMESARTAN MEDOXOMIL [WHO-DD]', 'AKOS015894907', 'AKOS015914772', 'AC-1601', 'BCP9000555', 'CCG-221184', 'CS-0577', 'Olmesartan medoxomil, >=98% (HPLC)', 'SB19327', 'NCGC00095136-02', 'NCGC00095136-03', 'NCGC00095136-09', ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate"", 'HY-17005', 'OLMESARTAN MEDOXOMIL [ORANGE BOOK]', 'SMR002203616', 'SBI-0206741.P001', '1ST158406', 'CAS-144689-63-4', 'CS-0694888', 'FT-0601603', 'NS00008255', 'O0510', 'SW199650-2', 'D01204', 'EN300-122375', 'AB01275443-01', 'AB01275443_02', 'AB01275443_03', 'A808260', 'L001061', 'J-501595', 'SR-05000001987-1', 'SR-05000001987-2', 'BRD-K78485176-001-02-9', 'BRD-K78485176-001-03-7', 'Q27888058', 'Z1541759904', 'Olmesartan medoxomil, European Pharmacopoeia (EP) Reference Standard', 'Olmesartan medoxomil, United States Pharmacopeia (USP) Reference Standard', 'Olmesartan medoxomil for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Olmesartan Medoxomil, Pharmaceutical Secondary Standard; Certified Reference Material', '(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 5-(2-oxidanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate', ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-i midazole-5-carboxylate"", ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1h-imidazole-5-carboxylate"", ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl]-4-(2-hydroxypr"", ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazole-5-carboxylate"", ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(2-hydroxy-2-propanyl)-2-propyl-1-[[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl]-1H-imidazole-5-carboxylate"", ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate"", ""(5-Methyl-2-oxo-1,3-dioxolen-4-yl)methyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]imidazole-5-carboxylate"", '(5-Methyl-2-oxo-1,3-dioxolen-4-yl)methyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-{4-[2-(tetrazol-5-yl)phenyl]phenyl}methylimidazole-5-carboxylate', '(5-Methyl-2-oxo-1,3-dioxolen-4yl)methyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-{4-[2-(tetrazol-5-yl)phenyl]phenyl}methylimidazole-5-carboxylate', ""(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate"", ""1H-IMIDAZOLE-5-CARBOXYLIC ACID, 4-(1-HYDROXY-1-METHYLETHYL)-2-PROPYL-1-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-, (5-METHYL-2-OXO-1,3- DIOXOL-4-YL)METHYL ESTER"", ""5-(1-HYDROXY-1-METHYLETHYL)-2-PROPYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-IMIDAZOLE-4-CARBOXYLIC ACID 5-METHYL-2-OXO-[1,3]DIOXOL-4-YLMETHYL ESTER"", '5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-imidazolecarboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester', '5-Methyl-2-oxo-1,3-dioxolen-4-yl)methoxy-4-(1-hydroxy-1-methylethyl)-2-propyl-1-(4-(2-(tetrazol-5-yl)phenyl)phenyl)methylimidazol-5-carboxylate-T287346', ""Olmesartan medoxomil|4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-Imidazole-5-carboxylic acid-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester"", '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate', 'STL451024', ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylate"", ""1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester"", 'Olmesartan medoxomil', 'Olmesartan medoxomil', '144689-63-4']"	558.222683	3.9816100000000025	both	mcebio	pluskal_mce_1D1_M6_id
ZZHLYYDVIOPZBE-UHFFFAOYSA-N	ZZHLYYDVIOPZBE	CC(CN(C)C)CN1c2ccccc2Sc2ccccc21	CC(CN(C)C)CN1c2ccccc2Sc2ccccc21	trimeprazine	['trimeprazine', 'Alimemazine', 'Methylpromazine', '84-96-8', 'Alimezine', 'dl-Trimeprazine', 'Repetin', 'Teralen', 'Trimeperazine', 'Bayer 1219', 'N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine', 'Alimemazine (INN)', '10-(3-(Dimethylamino)-2-methylpropyl)phenothiazine', 'N,N,2-trimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine', 'CHEMBL829', 'BAYER-1219', 'CHEBI:9725', 'dimethyl[2-methyl-3-(10H-phenothiazin-10-yl)propyl]amine', '(+-)-Alimemazine', '(+-)-Trimeprazine', 'Trimeprazine-d6', '76H78MJJ52', '84-96-8 (FREE BASE)', 'Phenothiazine, 10-(3-(dimethylamino)-2-methylpropyl)-', 'RP-6549', '10H-Phenothiazine-10-propanamine, N,N,.beta.-trimethyl-', 'Alimemazina', 'Alimemazinum', 'ALIMEMAZINE [INN]', 'Alimemazine [INN:BAN]', 'Alimemazinum [INN-Latin]', 'Alimemazina [INN-Spanish]', '10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine', 'Teralene', 'Repeltin (TN)', 'Trimeprazine (BAN)', 'NSC17476', 'HSDB 3197', 'EINECS 201-577-3', 'Phenothiazine, 10-[3-(dimethylamino)-2-methylpropyl]-', '10-(2-Methyl-3-dimethylaminopropyl)-phenothiazine', 'N,N,beta-Trimethyl-10H-phenothiazine-10-propanamine', '10H-Phenothiazine-10-propanamine, N,N,beta-trimethyl-', 'UNII-76H78MJJ52', 'Temaril (Salt/Mix)', 'Vanectyl (Salt/Mix)', 'Nedeltran (Salt/Mix)', 'Theralene (Salt/Mix)', 'Vallergan (Salt/Mix)', 'starbld0016703', 'TRIMEPRAZINE [MI]', '(.+/-.)-Alimemazine', '(.+/-.)-Trimeprazine', 'ALIMEMAZINE [HSDB]', 'TRIMEPRAZINE [VANDF]', '10-(3-Dimethylamino-2-methylpropyl)phenothiazine', 'SCHEMBL18993', '(+/-)-ALIMEMAZINE', 'ALIMEMAZINE [WHO-DD]', '(+/-)-TRIMEPRAZINE', 'GTPL7237', 'N,N,2-trimethyl-3-phenothiazin-10-yl-propan-1-amine', 'DTXSID9023708', 'ZZHLYYDVIOPZBE-UHFFFAOYSA-N', 'WDC60388', 'BDBM50062261', 'AKOS015963415', 'DB01246', 'QTL1_000086', 'AC-19920', 'HY-12752', 'SBI-0051545.P002', 'AB00053560', 'CS-0012341', 'NS00008423', 'C07172', 'D07125', 'AB00053560_08', 'EN300-18553889', 'L000989', '10-[2-Methyl-3-(dimethylamino)propyl]phenothiazine', 'Q2623251', 'BRD-A49225603-045-05-0', 'Dimethyl-(2-methyl-3-phenothiazin-10-yl-propyl)-amine', '10H-PHENOTHIAZINE-10-PROPANAMINE N,N,.BETA.-TRIMETHYL-', 'N,N,2-Trimethyl-3-(10H-phenothiazin-10-yl)-1-propanamine #', '4330-99-8', 'Alimemazine hemitartrate', 'Trimeprazine tartrate', 'Alimemazine tartrate', 'Panectyl', 'Repeltin', 'Theralene', 'Vallergan', 'Trimeprazine hemitartrate', 'Alimemazin (RR)-tartrat', 'Methylpromazine Tartrate', 'Trimeprazine tartrate [USP]', '362NW1LD6Z', 'Theralen', 'Trimeprazine tartrate (USP)', '10H-Phenothiazine-10-propanamine N,N,beta-trimethyl-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1)', 'Trimeprazine Hemitartrate Salt', 'Therafene', 'Vanectyl', '10-(3-(Dimethylamino)-2-methylpropyl)phenothiazine tartrate (2:1)', 'UNII-362NW1LD6Z', '10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine tartrate (2:1)', 'NSC-17475', 'NSC-757358', 'Alimezine (TN)', 'SKF 5277', 'EINECS 224-368-9', 'Alimemazinehemitartrate', 'Alimemazine tartrate (JP17)', 'SCHEMBL719590', 'Alimemazine for system suitability', 'ALIMEMAZINE TARTRATE [JAN]', 'TRIMEPRAZINE TARTRATE [MI]', 'ALIMEMAZINE TARTRATE [MART.]', 'MFCD00242594', 's5730', 'TRIMEPRAZINE TARTRATE [VANDF]', 'ALIMEMAZINE TARTRATE [WHO-DD]', 'AKOS037649218', 'CCG-270431', 'NSC 757358', 'BS-17283', 'TRIMEPRAZINE TARTRATE [GREEN BOOK]', 'TRIMEPRAZINE TARTRATE [ORANGE BOOK]', 'TRIMEPRAZINE TARTRATE [USP IMPURITY]', 'TRIMEPRAZINE TARTRATE [USP MONOGRAPH]', 'ALIMEMAZINE HEMITARTRATE [EP MONOGRAPH]', 'D02245', 'T70916', 'Q27256512', 'Trimeprazine Tartrate 1.0 mg/ml in Methanol (as free base)', '10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine Tartrate', 'Phenothiazine, 10-(3-(dimethylamino)-2-methylpropyl)-, tartrate (2:1)', '2,3-dihydroxybutanedioic acid;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine', '10H-PHENOTHIAZINE-10-PROPANAMINE N,N,.BETA.-TRIMETHYL-, (R-(R*,R*))-2,3-DIHYDROXYBUTANEDIOATE (2:1)', '2015-31-8', 'trimeprazine', 'Alimemazine hemitartrate', '4330-99-8']	298.15037	3.5097600000000027	positive	mcebio	pluskal_mce_1D1_M6_id
KQXDHUJYNAXLNZ-XQSDOZFQSA-N	KQXDHUJYNAXLNZ	CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1	CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C	salinomycin	['salinomycin', 'Procoxacin', '53003-10-4', 'Coxistac', 'Bio-cox', 'Salinomicina', 'Salinomycine', 'Salinomycinum', 'UNII-62UXS86T64', 'HSDB 7032', '62UXS86T64', 'K 364', 'AHR 3096', 'EINECS 258-290-1', 'Salinomycine [INN-French]', 'Salinomycinum [INN-Latin]', 'Salinomicina [INN-Spanish]', 'DTXSID4048486', 'CHEBI:80025', 'Salinomycin (INN)', 'SALINOMYCIN [INN]', 'Salinomycine (INN-French)', 'Salinomycinum (INN-Latin)', 'Salinomicina (INN-Spanish)', 'Salinomycin [INN:BAN]', 'Procoxacin (TN)', 'Salinomycin Mycelia', 'Salinomycinum (Latin)', 'SALINOMYCIN [MI]', 'SALINOMYCIN [JAN]', 'SALINOMYCIN [HSDB]', 'SCHEMBL36890', 'CHEMBL1208572', 'DTXCID4028460', 'GTPL11088', 'KQXDHUJYNAXLNZ-XQSDOZFQSA-N', 'BDBM430647', 'NSC757437', 's2352', 's8129', 'Salinomycin (from Streptomyces albus)', 'AKOS030526154', 'CCG-208535', 'CS-1299', 'DB11544', 'NSC-757437', 'BS-17023', 'E716', 'HY-15597', 'NS00007817', 'D08502', 'A829344', 'Q411909', 'J-524236', 'SR-05000002207-3', 'Salinomycin, from Streptomyces albus, >=98% (HPLC)', '(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5?.3?]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid', '(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid', '(alphaR,2R,5S,6R)-alpha-ethyl-6-((1S,2S,3S,5R)-5-((2S,5S,7R,9S,10S,12R,15R)-2-((2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxydispiro(4.1.5.3)-pentadec-13-en-9-yl)-2-hydroxy-1,3-dimethyl-4-oxoheptyl)-tetrahydro-5-methyl-2H-pyran-2-acetic acid', '(R)-2-((2R,5S,6R)-6-((2S,3S,4S,6R)-6-((2S,5S,7R,9S,10S,12R,15R)-2-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoic acid', '(R)-2-((2R,5S,6R)-6-((2S,3S,4S,6R)-6-((2S,5S,7R,9S,10S,12R,15R)-2-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoicacid', 'sodium 2-[6-[5-[3-(5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl)-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoate', 'salinomycin', 'Salinomycin', '53003-10-4']	750.491813	6.188000000000006	both	mcebio	pluskal_mce_1D1_M6_id
DJBNUMBKLMJRSA-UHFFFAOYSA-N	DJBNUMBKLMJRSA	O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1	O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1	flecainide	['flecainide', '54143-55-4', 'Flecaine', 'N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'Tambocor', 'Flecainida', 'Flecainidum', '(+-)-Flecainide', 'Flecainidum [INN-Latin]', 'Flecainida [INN-Spanish]', 'CCRIS 313', 'Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-', 'N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'Flecainide (INN)', 'Apocard', 'NSC-719273', 'UNII-K94FTS1806', 'DTXSID8023054', 'CHEBI:75984', 'K94FTS1806', 'THN-102 COMPONENT FLECAINIDE', 'CHEMBL652', 'N-(2-Piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'DTXCID403054', 'THN102 COMPONENT FLECAINIDE', 'MFCD00864713', 'NSC 719273', 'NCGC00015443-06', 'FLECAINIDE [INN]', 'Flecainidum (INN-Latin)', 'N-[(piperidin-2-yl)methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'Flecainida (INN-Spanish)', 'Flecainide [INN:BAN]', 'C17H20F6N2O3', 'CAS-54143-55-4', '(+/-)-flecainide', 'NSC719273', 'FLECAINIDE [MI]', 'Prestwick0_000735', 'Prestwick1_000735', 'Prestwick2_000735', 'Prestwick3_000735', 'FLECAINIDE [VANDF]', 'FLECAINIDE [WHO-DD]', 'Lopac0_000546', 'SCHEMBL14970', 'BSPBio_000690', 'BSPBio_001317', 'KBioGR_000037', 'KBioSS_000037', 'SPBio_002629', 'BPBio1_000760', 'GTPL2560', 'BCBcMAP01_000189', 'KBio2_000037', 'KBio2_002605', 'KBio2_005173', 'KBio3_000073', 'KBio3_000074', 'C01BC04', 'Bio1_000375', 'Bio1_000864', 'Bio1_001353', 'Bio2_000037', 'Bio2_000517', 'HMS1791B19', 'HMS1989B19', 'HMS2089E17', 'BCP24373', 'Tox21_110151', 'BDBM50131434', 'N-(piperidin-2-ylmethyl)-2,5-bis[(2,2,2-trifluoroethyl)oxy]benzamide', 'NSC782306', 'AKOS015962192', 'Tox21_110151_1', 'CCG-204636', 'CS-W011666', 'DB01195', 'HY-W010950', 'NSC-782306', 'SB19141', 'IDI1_033787', 'SMP1_000074', 'NCGC00015443-04', 'NCGC00015443-05', 'NCGC00015443-07', 'NCGC00015443-08', 'NCGC00015443-10', 'NCGC00015443-11', 'NCGC00015443-12', 'NCGC00015443-13', 'NCGC00015443-14', 'NCGC00015443-15', 'NCGC00015443-17', 'NCGC00025175-03', 'NCGC00025175-04', 'NCGC00025175-05', 'NCGC00025175-06', 'AC-16019', 'AC-31101', 'AS-71745', 'SY269348', 'AB00513907', 'FT-0630666', 'FT-0668551', 'FT-0668552', 'FT-0668553', 'NS00010512', 'C07001', 'D07962', 'EN300-144572', 'F18100', 'AB00384356-13', 'A870533', 'Q421381', 'BRD-A09472452-001-02-8', 'BRD-A09472452-015-03-6', 'BRD-A09472452-015-11-9', '2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)benzamide', '2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)-benzamide', 'N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide #', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide (Flecainide)', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide(Flecainide)', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide(Flecanide)', '(+)-Flecainide', '(-)-Flecainide', 'DB-052496', '54143-56-5', 'Flecainide (acetate)', 'Flecainide acetate', 'R-818', 'FLECAINIDE MONOACETATE', 'Flecainide acetate salt', 'R 818', '54143-56-5 (acetate)', 'N-(2-Piperidylmethyl)-2,5-bis-(2,2,2-trifluoroethoxy)benzamide acetate', 'MLS000069675', 'CHEBI:5091', 'M8U465Q1WQ', 'DTXSID8020626', 'Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-, monoacetate', 'Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-,monoacetate', 'N-(2-Piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide monoacetate', 'N-(Piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide monoacetate', 'SMR000058451', 'acetic acid;N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'n-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide acetate', 'SR-01000000172', 'EINECS 258-997-5', 'MFCD00214290', 'UNII-M8U465Q1WQ', 'Flecainidacetat', 'Tambocor (TN)', 'Flecainide acetate [USAN:USP:JAN]', 'N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide monoacetate', 'Opera_ID_1587', '2,5-Bis-(2,2,2-trifluoroethoxy)-N-(2-piperidinylmethyl)benzamide acetate', 'CAS-54143-56-5', 'MLS001148177', 'MLS002222300', 'DTXCID80626', 'SCHEMBL121583', 'CHEMBL1200822', 'FLECAINIDE ACETATE [JAN]', 'Flecainide acetate (JP17/USP)', 'Flecainide for system suitability', 'FLECAINIDE ACETATE [USAN]', 'FLECAINIDE ACETATE [VANDF]', 'HMS1570C12', 'HMS2097C12', 'HMS2231E15', 'HMS3259F11', 'HMS3267N04', 'HMS3369M07', 'HMS3412D09', 'HMS3676D09', 'HMS3714C12', 'FLECAINIDE ACETATE [MART.]', '11A-HYDROXYEPOXYPROGESTERONE', 'BCP17825', 'FLECAINIDE ACETATE [USP-RS]', 'FLECAINIDE ACETATE [WHO-DD]', 'Tox21_200208', 'AKOS015889993', 'N-(piperidin-2-ylmethyl)-2,5-bis[(2,2,2-trifluoroethyl)oxy]benzamide acetate', 'CCG-220735', 'CS-1400', 'NC00641', 'SB19142', 'FLECAINIDE ACETATE [EP IMPURITY]', 'FLECAINIDE ACETATE [ORANGE BOOK]', 'FLECAINIDE ACETATE [EP MONOGRAPH]', 'FLECAINIDE ACETATE [USP IMPURITY]', 'NCGC00093934-01', 'NCGC00093934-02', 'NCGC00257762-01', 'AS-11702', 'FLECAINIDE ACETATE [USP MONOGRAPH]', 'HY-17429', 'DB-052497', 'EU-0100546', 'FT-0630667', 'D00638', 'E-0735', 'F 6777', 'SR-01000000172-2', 'SR-01000000172-4', 'SR-01000000172-5', 'SR-01000000172-7', 'Q27089351', 'Flecainide acetate, British Pharmacopoeia (BP) Reference Standard', 'Flecainide acetate, European Pharmacopoeia (EP) Reference Standard', '2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)benzamide acetate', 'Flecainide acetate, United States Pharmacopeia (USP) Reference Standard', '2-({[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino}methyl)piperidinium acetate', 'Flecainide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'flecainide', 'Flecainide (acetate)', '54143-56-5']	414.137812	2.46117	both	mcebio	pluskal_mce_1D1_M7_id
KAIYFJUWIBTYPK-UHFFFAOYSA-N	KAIYFJUWIBTYPK	O=C(NN1CCCCC1)c1nn(-c2c(Cl)cc(Cl)cc2)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1	O=C(NN1CCCCC1)c1nn(-c2c(Cl)cc(Cl)cc2)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1	CB1-IN-1	['CB1-IN-1', '1429239-98-4', 'DBPR211', 'DBPR-211', 'HM6U9H369B', '1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4-((pyrrolidine-1-sulfonamido)methyl)-5-(5-((4-(trifluoromethyl)phenyl)ethynyl)thiophen-2-yl)-1H-pyrazole-3-carboxamide', '1-(2,4-Dichlorophenyl)-N-1-piperidinyl-4-[[(1-pyrrolidinylsulfonyl)amino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-thienyl]-1H-pyrazole-3-carboxamide', '1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide', '1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4-{[(pyrrolidine-1-sulfonyl)amino]methyl}-5-(5-{2-[4-(trifluoromethyl)phenyl]ethynyl}thiophen-2-yl)-1H-pyrazole-3-carboxamide', '1-(2,4-Dichlorophenyl)-N-1-piperidinyl-4-(((1-pyrrolidinylsulfonyl)amino)methyl)-5-(5-(2-(4-(trifluoromethyl)phenyl)ethynyl)-2-thienyl)-1H-pyrazole-3-carboxamide', '1H-Pyrazole-3-carboxamide, 1-(2,4-dichlorophenyl)-N-1-piperidinyl-4-(((1-pyrrolidinylsulfonyl)amino)methyl)-5-(5-(2-(4-(trifluoromethyl)phenyl)ethynyl)-2-thienyl)-', 'KAIYFJUWIBTYPK-UHFFFAOYSA-N', 'UNII-HM6U9H369B', 'DBPR211;BPRCB1184', 'SCHEMBL14816497', 'EX-A655', 'CB1-IN-1; DBPR211', 'BCP08160', 'AKOS030524687', 'CS-5144', 'NCGC00485482-01', 'AC-36469', 'HY-12790', 'MS-31323', 'F85305', '1-(2,4-Dichloro-phenyl)-4-[(pyrrolidine-1-sulfonylamino)-methyl]-5-[5-(4-trifluoromethyl-phenylethynyl)-thiophen-2-yl]-1H-pyrazole-3-carboxylicacidpiperidin-1-ylamide', 'N-Piperidino-1-(2,4-dichlorophenyl)-4-(pyrrolizinosulfonylaminomethyl)-5-[5-[4-(trifluoromethyl)phenylethynyl]-2-thienyl]-1H-pyrazole-3-carboxamide', 'BPRCB1184', 'CB1-IN-1', 'CB1-IN-1', '1429239-98-4']	750.122821	6.043520000000006	both	mcebio	pluskal_mce_1D1_M7_id
HUUSXLKCTQDPGL-UHFFFAOYSA-N	HUUSXLKCTQDPGL	CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3CCCc3cc3c2CCC3)c1	CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3CCCc3cc3c2CCC3)c1	MCC950	['MCC950', '210826-40-7', 'CP-456773', 'MCC-950', 'N-((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide', 'CRID3', 'CP-456,773', '6RS86E2BWQ', 'UNII-6RS86E2BWQ', '1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea', 'CHEMBL3183703', 'DTXSID2047301', 'N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide', 'N-[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]-4-(1-hydroxy-1-methylethyl)-2-furansulfonamide', '1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea', 'MFCD30478884', '7YN', 'GTPL8228', 'SCHEMBL6521858', 'DTXCID0027301', 'BCP15729', 'EX-A1052', 'Tox21_300462', 'BDBM50155926', 'MFCD28900720', 's8930', 'AKOS030238802', 'AS-5972', 'SB19010', 'NCGC00248064-01', 'NCGC00254269-01', 'AC-35299', 'HY-12815', 'SY242180', 'CAS-210826-40-7', 'A879261', 'EN300-24107374', 'Q27083691', '1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}urea', '8GI', 'CP 45677; CRID-3;N-[[(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)amino]carbonyl]-4-(1-hydroxy-1-methylethyl)-2-furansulfonamide;N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamid', '1-[4-(1-Hydroxy-1-methylethyl)-2-furylsulfonyl]-3-[(1,2,3,5,6,7-hexahydro-s-indacene)-4-yl]urea', '256373-96-3', 'MCC950 (sodium)', 'MCC950 sodium', 'CRID3 sodium salt', 'CP-456773 sodium', 'MCC950 sodium salt', 'CP-456773 sodium salt', 'MCC-950 sodium salt', 'CP-456,773 sodium salt', 'CHEMBL4750616', '256373-96-3 (sodium)', '66BL55B687', 'Sodium ((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)((4-(2-hydroxypropan-2-yl)furan-2-yl)sulfonyl)amide', 'MCC-950 sodium', '2-Furansulfonamide, N-(((1,2,3,5,6,7-hexahydro-S-indacen-4-yl)amino)carbonyl)-4-(1-hydroxy-1-methylethyl)-, monosodium salt', 'sodium [(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]({[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl})azanide', 'sodium;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylazanide', 'MCC 950 sodium', 'MCC 950 Sodium Salt', 'UNII-66BL55B687', 'MCC 950', 'BCP16648', 'EX-A2838', 'BDBM50553900', 'HY-12815A', 's7809', 'AKOS025147369', 'AKOS027470193', 'MCC950 (CP-456773) sodium', 'CCG-268961', 'CS-5427', 'CP-456773 sodium;CRID3 sodium salt', 'MCC950(CP-456773)', 'AC-31714', 'AS-16974', 'BM163575', 'M3396', 'CP-456773 sodium salt, >=98% (HPLC)', 'EN300-214108', 'A901735', 'J-690261', 'Z2083055174', 'CP-456773 sodium salt;sodium salt of 1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxy-1-methyl-ethyl)-furan-2-sulfonyl]-urea;MCC950 sodium', 'N-[[(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)amino]carbonyl]-4-(1-hydroxy-1-methylethyl)-2-furansulfonamide sodium salt', 'Sodium((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)((4-(2-hydroxypropan-2-yl)furan-2-yl)sulfonyl)amide', 'CP-456773 sodium; CRID3 sodium salt', 'MCC950', 'MCC950 (sodium)', '256373-96-3']	404.140593	2.2326300000000003	both	mcebio	pluskal_mce_1D1_M7_id
RFWVETIZUQEJEF-UHFFFAOYSA-N	RFWVETIZUQEJEF	O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1	O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1	GDC-0623	['GDC-0623', '1168091-68-6', 'GDC 0623', 'GDC0623', 'RG 7421', '5-((2-FLUORO-4-IODOPHENYL)AMINO)-N-(2-HYDROXYETHOXY)IMIDAZO[1,5-A]PYRIDINE-6-CARBOXAMIDE', 'G-868', '5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide', 'HW67545I4Q', 'RG-7421', 'Imidazo[1,5-a]pyridine-6-carboxamide, 5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-', 'MEK inhibitor 1', '5-[(2-FLUORO-4-IODOPHENYL)AMINO]-N-(2-HYDROXYETHOXY)IMIDAZO[1,5-A]PYRIDINE-6-CARBOXAMIDE', 'UNII-HW67545I4Q', 'RFWVETIZUQEJEF-UHFFFAOYSA-N', 'RG 7421;MEK inhibitor 1', 'GTPL9909', 'SCHEMBL1615104', 'CHEMBL3330650', 'CHEBI:167659', 'GDC 0623 [WHO-DD]', 'BCP28689', 'EX-A2060', 'BDBM50025226', 'MFCD25976760', 'NSC778590', 'NSC800998', 'RG7421', 's7553', 'AKOS027253679', 'CCG-269293', 'DB11982', 'NSC-778590', 'NSC-800998', 'SB16957', 'NCGC00351593-05', 'AC-35825', 'AS-55986', 'G868', 'HY-15610', 'FT-0769207', 'G 868', 'NS00072575', 'A858271', 'Q27280129', 'Z2037279599', '5-(2-Fluoro-4-iodophenylamino)-imidazo[1,5-a]pyridine-6-carboxylic acid (2-hydroxyethoxy)-amide', '5-(2-Fluoro-4-iodophenylamino)-imidazo[15-a]pyridine-6-carboxylic acid (2-hydroxyethoxy)-amide', '5-(2-Fluoro-4-iodophenylamino)imidazo[1,5-a]pyridine-6-carboxylic acid N-(2-hydroxyethoxy)amide', 'DA-33609', 'RG 7421; MEK inhibitor 1', 'GDC-0623', 'GDC-0623', '1168091-68-6']	456.009467	1.4451599999999998	both	mcebio	pluskal_mce_1D1_M7_id
QMNFFXRFOJIOKZ-UHFFFAOYSA-N	QMNFFXRFOJIOKZ	CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1	CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1	Cycloguanil	['Cycloguanil', '516-21-2', 'Cycloguanyl', 'Chlorguanide triazine', '1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine', 'Malarone', 'WR 5473', '1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine', 'CHEMBL747', '26RM326WVN', '1-(p-Chlorophenyl)-4,6-diamino-2,2-dimethyl-1,2-dihydro-s-triazine', 's-Triazine, 1,2-dihydro-1-(p-chlorophenyl)-4,6-diamino-2,2-dimethyl-', 'CGT', 'Cycloguanilum', 'GNF-PF-2519', 'BN2410', 'NSC3074', 'BN-24-10', 'BRN 0229760', 'UNII-26RM326WVN', '1CY', 'CYCLOGUANIL [MI]', '1-p-Chlorophenyl-1,2-dihydro-2,2-dimethyl-4,6-diamino-s-triazine', 'Maybridge1_004316', '4-Amino-6-p-chloroanilino-1,2-dwuhydro-2,2-dwumethylo-1,3,5-trojazyna [Polish]', 'CYCLOGUANIL [WHO-DD]', '4-26-00-01176 (Beilstein Handbook Reference)', 'SCHEMBL140230', 'DTXSID9022867', 'BDBM18792', 'GTPL10027', 'CHEBI:135029', '4,6-diamino-1-(p-chlorophenyl)-1,2-dihydro-2,2-dimethyl-s-triazine', '1,3,5-Triazine-2,4-diamine, 1,6-dihydro-1-(4-chlorophenyl)-6,6-dimethyl-', '1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine', '4-Amino-6-p-chloroanilino-1,2-dwuhydro-2,2-dwumethylo-1,3,5-trojazyna', 'AKOS001637073', 'CCG-250330', 'DB14763', 'SB73658', 'HY-12784', 'LS-13958', 'CS-0012453', 'NS00115897', 'EN300-818812', 'Q5198706', 'BRD-K75179562-003-01-1', '1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3, 5-triazine-2,4-diamine', '1,3,5-Triazine-2,4-diamine, 1-(4-chlorophenyl)-1,6-dihydro-6,6-dimethyl-', 'VIL', '(non-d)Cycloguanil-d6', '152-53-4', 'Cycloguanil (hydrochloride)', 'CYCLOGUANIL HYDROCHLORIDE', 'Cycloguanil HCl', '1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride', 'Chloroguanide triazine hydrochloride', 'NSC 3074', 'Cycloguanil-d4Hydrochloride', '1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine monohydrochloride', 'DTXSID7049053', 'CHEBI:79772', 'NSC-3074', '5C8E0L7498', '152-53-4 (HCl)', 'NCGC00229703-01', '1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride', '1,3,5-Triazine-2,4-diamine, 1-(4-chlorophenyl)-1,6-dihydro-6,6-dimethyl-, monohydrochloride', '1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine Hydrochloride', 's-Triazine, 4,6-diamino-1-(p-chlorophenyl)-1,2-dihydro-2,2-dimethyl-, monohydrochloride', 'BN 2410', 'AI3-26080', 'UNII-5C8E0L7498', 'Chloroguanide Triazine', 'MLS006011693', 'CHEMBL544227', 'DTXCID8028979', 'Tox21_113603', 'HY-12784A', 'MFCD00035308', 'AKOS003661804', 'BN-2410', 'CS-W012212', 'SB73714', 'CAS-152-53-4', 'DS-14609', 'SMR002530105', 'FT-0665342', 'C72890', 'EN300-818847', 'A883898', '4,2-dihydro-2,2-dimethyl-s-triazine hydrochloride', 'J-008930', 'Q27148906', 'WLN: T6N CN EN BHJ AR DG & B1 B1 DZ FZ & GH', '1,5-Triazine-2,4-diamine, 1-(4-chlorophenyl)-1,6-dihydro-6,6-dimethyl-, monohydrochloride', '1-(4-CHLOROPHENYL)-4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1,3,5-TRIAZINE HCL', 's-Triazine,6-diamino-1-(p-chlorophenyl)-1,2-dihydro-2,2-dimethyl-, monohydrochloride', '1,3,5-TRIAZINE-2,4-DIAMINE, 1-(4-CHLOROPHENYL)-1,6-DIHYDRO-6,6-DIMETHYL-, HYDROCHLORIDE (1:1)', '40725-50-6', 'S-TRIAZINE, 4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-, HYDROCHLORIDE', 'Cycloguanil', 'Cycloguanil (hydrochloride)', '152-53-4']	251.093773	1.1448900000000009	positive	mcebio	pluskal_mce_1D1_M7_id
PAJMKGZZBBTTOY-ZFORQUDYSA-N	PAJMKGZZBBTTOY	CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21	CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3	Treprostinil	['Treprostinil', '81846-19-7', 'Remodulin', 'Uniprost', 'Rumodolin', 'Tyvaso', 'LRX-15', 'UT-15', '15AU81', 'Orenitram', 'treprostinilo', 'treprostinilum', 'Treprostinil free acid', 'LRX 15', 'Tresprostinil', 'Trevyent', 'CHEBI:50861', 'Tyvaso dpi', 'UNII-RUM6K67ESG', 'RUM6K67ESG', '15-AU-81', 'L-606', '2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetic acid', 'LRX -15', '81846-19-7 (free acid)', '((1R,2R,3aS,9aS)-2-hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cylopent(b)naphthalen-5-yl)oxy)acetate', '2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid', 'L606', 'TREPROSTINIL (MART.)', 'TREPROSTINIL [MART.]', 'Treprostinil [USAN:INN]', 'Remodulin (TN)', '2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid', 'Acetic acid, ((2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-(3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, (1R-(1alpha(S*),2beta,3aalpha,9aalpha))-', 'ACETIC ACID,(((1R,2R,3AS,9AS)-2,3,3A,4,9,9A-HEXAHYDRO-2-HYDROXY-1-((3S)-3-HYDROXYOCTYL)-1H-BENZ(F)INDEN-5-YL)OXY)-', 'U 62840', '[(1R,2R,3aS,9aS)-2-Hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cylopent[b]naphthalen-5-yl]oxy]acetate', 'U-62,840', 'TREPROSTINIL [MI]', 'TREPROSTINIL [INN]', 'TREPROSTINIL [JAN]', 'TREPROSTINIL [USAN]', 'TREPROSTINIL [VANDF]', 'Treprostinil pound>>UT-15', 'TREPROSTINIL [WHO-DD]', '15AU', 'GTPL5820', 'SCHEMBL4349618', 'Treprostinil (JAN/USAN/INN)', 'CHEMBL1237119', 'B01AC21', 'DTXSID901021654', 'HMS3648G07', 'TREPROSTINIL [ORANGE BOOK]', 'AMY22230', 'BCP10253', 'EX-A1414', 'BDBM50594971', 'MFCD00888847', 'TREPROSTINIL PHOSPHATE [USAN]', 'AKOS027470173', 'CS-7872', 'DB00374', 'NCGC00343944-03', '({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid', '2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]acetic Acid', 'AC-30207', 'AS-56364', '1ST163641', 'HY-100441', 'NS00006899', 'D06213', 'EN300-19768672', 'SR-01000946210', 'Q3495231', 'SR-01000946210-1', 'BRD-K19706299-001-01-4', '(((1R,2R,3aS,9aS)-2-Hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta(b)naphthalen-5-yl)oxy)acetic  acid', '[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-[(S)-3-hydroxyoctyl]-1H-benzo[f]indene-5-yl]oxy]acetic acid', '[[(1R,2R,3aS,9aS)-2,3,4,9,9a-Hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]acetic acid', '2-((1r,2r,3as,9as)-2-hydroxy-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalen-5-yloxy)acetic acid', '2-[[(1R,2R,3aS,9aS)-2,3,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]-acetic acid', '2-[[(2R,3R,3aS,9aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-8-yl]oxy]acetic acid', 'Acetic acid, (((1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-', '289480-64-4', 'Treprostinil (sodium)', 'Treprostinil sodium', '7JZ75N2NT6', 'sodium;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate', 'Viveta', 'Acetic acid, (((1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, monosodium salt', 'UNII-7JZ75N2NT6', 'Treprostinilsodium', 'Trepulmix (TN)', 'Treprostinil monosodium salt', 'SCHEMBL61996', 'BW-15AU', 'TREPROSTINIL SODIUM SALT', 'CHEBI:50863', 'ARD-1550', 'EX-A1416', 'TREPROSTINIL SODIUM [MART.]', 'AC5811', 'TREPROSTINIL SODIUM [WHO-DD]', 'ZB1582', 'TREPROSTINIL SODIUM SALT [MI]', 'CS-6170', 'TREPROSTINIL SODIUM [ORANGE BOOK]', 'AC-30205', 'AS-56085', 'HY-16504', 'sodium 2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetate', 'D08628', 'U-62840', 'Q18578845', '2-(((1R,2R,3aS,9aS)-2-Hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetic acid, sodium salt', 'ACETIC ACID, 2-(((1R,2R,3AS,9AS)-2,3,3A,4,9,9A-HEXAHYDRO-2-HYDROXY-1-((3S)-3-HYDROXYOCTYL)-1H-BENZ(F)INDEN-5-YL)OXY)-, SODIUM SALT (1:1)', 'sodium ({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetate', 'Treprostinil', 'Treprostinil (sodium)', '289480-64-4']	390.240624	3.011370000000001	both	mcebio	pluskal_mce_1D1_M7_id
LBGFKUUHOPIEMA-PEARBKPGSA-N	LBGFKUUHOPIEMA	CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2C#N)cc1	CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)cc1	Sapacitabine	"['Sapacitabine', '151823-14-2', 'CS-682', 'CYC682', 'CYC-682', 'CS682', 'CS 682', 'CYC 682', 'W335P73C3L', 'N-(1-(2-cyano-2-deoxy-beta-D-arabinofuranosyl)-1,2-dihydro-2-oxo-4-pyrimidinyl)hexadecanamide', 'N-(1-((2R,3S,4S,5R)-3-cyano-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)palmitamide', 'PCNDAC', 'Sapacitabine [USAN:INN]', 'sapacitabina', 'sapacitabinum', 'CS682;CYC682', 'UNII-W335P73C3L', 'Sapacitabine (CYC682)', 'Sapacitabine (USAN/INN)', 'SAPACITABINE [INN]', 'SAPACITABINE [USAN]', 'SAPACITABINE [MART.]', 'N-[1-[(2R,3S,4S,5R)-3-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide', 'SAPACITABINE [WHO-DD]', 'SCHEMBL711854', 'CHEMBL2105681', 'DTXSID90164887', 'CHEBI:145429', 'LBGFKUUHOPIEMA-PEARBKPGSA-N', 'EX-A1617', 'NSC791785', 'DB06365', 'NSC-791785', 'AC-36130', 'Hexadecanamide, N-(1-(2-cyano-2-deoxy-beta-D-arabinofuranosyl)-1,2-dihydro-2-oxo-4-pyrimidinyl)-', 'HY-16445', 'MS-29120', 'CS-0006340', 'NS00071064', 'D09722', 'Q7420893', ""2'-C-cyano-2'-deoxy-1-arabinofuranosyl-N(4)-palmitoylcytosine"", '1-(2-cyano-2-deoxy-beta-D-arabinofuranosyl)-4-(hexadecanoylamino)pyrimidin-2(1H)-one', 'HEXADECANAMIDE, N-(1-(2-CYANO-2-DEOXY-.BETA.-D-ARABINOFURANOSYL)-1,2-DIHYDRO-2-OXO-4- PYRIMIDINYL)-', 'N-(1-(2-CYANO-2-DEOXY-.BETA.-D-ARABINOFURANOSYL)-2-OXO-1,2-DIHYDROPYRIMIDIN-4- YL)HEXADECANAMIDE', 'N-[1-(2-cyano-2-deoxy-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-4-yl]hexadecanamide', 'CS682; CYC682', 'Sapacitabine', 'Sapacitabine', '151823-14-2']"	490.31552	4.572760000000005	both	mcebio	pluskal_mce_1D1_M7_id
UGEZRRNNFHAJTM-UHFFFAOYSA-N	UGEZRRNNFHAJTM	Cc1c(-c2cc(F)c(S(C)(=O)=O)cc2)sc(NC(=O)NCCc2nn(CCF)nn2)n1	Cc1c(-c2cc(F)c(S(C)(=O)=O)cc2)sc(NC(=O)NCCc2nn(CCF)nn2)n1	NVP-QAV-572	"['NVP-QAV-572', '957209-68-6', ""N-[2-[2-(2-fluoroethyl)-2H-tetrazol-5-yl]ethyl]-N'-[5-[3-fluoro-4-(methylsulfonyl)phenyl]-4-methyl-2-thiazolyl]urea"", '1-[2-[2-(2-fluoroethyl)tetrazol-5-yl]ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea', 'SCHEMBL2256898', 'EX-A303', 'UGEZRRNNFHAJTM-UHFFFAOYSA-N', 'BCP27906', 'MFCD25976833', 'AKOS030527041', 'NVP-QAV 572 pound>>NVP-QAV572', 'AC-36800', 'HY-16355', 'MS-28718', 'FT-0700424', 'F17358', 'A858829', 'J-690411', '1-{2-[2-(2-Fluoro-ethyl)-2H-tetrazol-5-yl]-ethyl}-3-[5-(3-fluoro-4-methanesulfonyl-phenyl)-4-methyl-thiazol-2-yl]-urea', ""Urea, N-[2-[2-(2-Fluoroethyl)-2H-tetrazol-5-yl]ethyl]-N'-[5-[3-fluoro-4-(methylsulfonyl)phenyl]-4-methyl-2-thiazolyl]-"", 'NVP-QAV 572', 'DA-40116', 'NVP-QAV-572', 'NVP-QAV-572', '957209-68-6']"	471.095886	1.00326	both	mcebio	pluskal_mce_1D1_M7_id
UCGWYCMPZXDHNR-UHFFFAOYSA-N	UCGWYCMPZXDHNR	COC(=O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2	COC(=O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2	BRD4770	['BRD4770', '1374601-40-7', 'Methyl 2-benzamido-1-(3-phenylpropyl)-1H-benzo[d]imidazole-5-carboxylate', 'BRD 4770', 'BRD-4770', 'GTPL7016', 'methyl 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylate', 'AOB3886', 'CHEMBL3970748', 'SCHEMBL16569005', 'EX-A692', 'CHEBI:131143', 'BDBM225263', 'BCP10433', 'ZEC60140', 'MFCD23143627', 'NSC777671', 's7591', 'AKOS026750266', 'CCG-268804', 'CS-3446', 'NSC-777671', 'SB19344', '2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid methyl ester', 'NCGC00351780-01', 'NCGC00351780-04', 'AC-35910', 'AS-16771', 'HY-16705', 'BRD4770, >=98% (HPLC)', 'FT-0733814', 'J-690148', 'BRD-K72264770-001-01-6', 'Q27075478', 'methyl 2-benzamido-1-(3-phenylpropyl)-1H-1,3-benzodiazole-5-carboxylate', 'Methyl-2-(benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylate', 'BRD 4770;BRD-4770', 'DA-35008', 'A14401', 'BRD4770', 'BRD4770', '1374601-40-7']	413.173942	3.734840000000002	positive	mcebio	pluskal_mce_1D1_M7_id
VCGRFBXVSFAGGA-UHFFFAOYSA-N	VCGRFBXVSFAGGA	Cc1c(COc2ncc(C(=O)N3CCS(=O)(=O)CC3)cc2)c(-c2ccc(F)cc2)no1	Cc1c(COc2ncc(C(=O)N3CCS(=O)(=O)CC3)cc2)c(-c2ccc(F)cc2)no1	Basmisanil	['Basmisanil', '1159600-41-5', 'Basmisanil [INN]', 'RG1662', '(1,1-Dioxidothiomorpholino)(6-((3-(4-fluorophenyl)-5-methylisoxazol-4-yl)methoxy)pyridin-3-yl)methanone', 'Basmisanil (RG1662)', 'RG-1662', '788PET5SUA', 'RO5186582', 'RO-5186582', '(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone', '(1,1-Dioxo-4-thiomorpholinyl)(6-((3-(4-fluorophenyl)-5-methylisoxazol-4-yl)methoxy)pyridin-3-yl)methanone', 'Methanone, (1,1-dioxido-4-thiomorpholinyl)(6-((3-(4-fluorophenyl)-5-methyl-4-isoxazolyl)methoxy)-3-pyridinyl)-', 'Basmisanil [USAN:INN]', 'UNII-788PET5SUA', 'RG 1662', 'Basmisanil (USAN/INN)', 'BASMISANIL [USAN]', 'Basmisanil(RG1662)?', 'BASMISANIL [WHO-DD]', 'SCHEMBL2685527', 'CHEMBL3681419', 'GTPL10427', 'VCGRFBXVSFAGGA-UHFFFAOYSA-N', 'BDBM133427', 'DTXSID201032402', 'BCP19013', 'EX-A1272', 'AKOS032947142', 'CS-6046', 'DB11877', 'SB18780', '(1,1-Dioxo-1lambda6-thiomorpholin-4-yl)-{6-[3-(4-fluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-pyridin-3-yl}-methanone', 'AC-35398', 'AS-56175', 'example 112 [WO2009071476]', 'HY-16716', 'RG1662;RO5186582', 'NS00073431', 'D10863', 'N13302', 'US8846719, 112', 'Q20707932', '1646183-13-2', '4-(6-{[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy}pyridine-3-carbonyl)-1-thiomorpholine-1,1-dione', '4-(6-{[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy}pyridine-3-carbonyl)-1lambda-thiomorpholine-1,1-dione', 'QI0', 'Basmisani', 'Basmisanil(RG1662)', 'J3.544.140I', 'RG1662; RO5186582', 'Basmisanil', 'Basmisanil', '1159600-41-5']	445.11077	1.6271600000000004	negative	mcebio	pluskal_mce_1D1_M7_id
LUBHDINQXIHVLS-UHFFFAOYSA-N	LUBHDINQXIHVLS	COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1	COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1	TOLRESTAT	['TOLRESTAT', '82964-04-3', 'Alredase', 'Lorestat', 'Tolrestatin', 'AY-27773', 'Tolrestatum', 'AY-27,773', 'AY 27773', '2-(6-Methoxy-N-methyl-5-(trifluoromethyl)naphthalene-1-carbothioamido)acetic acid', 'CHEMBL436', '0T93LG5NMK', 'CHEBI:48549', 'N-(6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonothioyl)-N-methylglycine', 'N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine', '2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid', 'N-(6-Methoxythio-5-(trifluoromethyl)-1-naphthoyl)sarcosine', 'Glycine, N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methyl-', 'Tolrestatum [Latin]', 'N-[6-Methoxythio-5-(trifluoromethyl)-1-naphthoyl]sarcosine', 'N-{[6-methoxy-5-(trifluoromethyl)-1-naphthyl]carbonothioyl}-N-methylglycine', '2-{1-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid', 'N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methylglycine', 'N-[[6-Methoxy-5-(trifluoromethyl)-1-naphthalenyl]thioxomethyl]-N-methylglycine', 'TOL', 'UNII-0T93LG5NMK', 'Alrestin', 'Tolrestat [USAN:INN:BAN]', 'Tolrestat?', 'Glycine, N-[[6-methoxy-5-(trifluoromethyl)-1-naphthalenyl]thioxomethyl]-N-methyl-', 'Alredase (TN)', 'TOLRESTAT [INN]', 'TOLRESTAT [MI]', 'Tolrestat (USAN/INN)', 'TOLRESTAT [USAN]', 'TOLRESTAT [MART.]', 'TOLRESTAT [WHO-DD]', 'SCHEMBL49326', 'GTPL7404', 'BDBM16314', 'DTXSID80904890', 'BCPP000039', 'BCP02377', 'AKOS005146007', 'CS-2040', 'DB02383', 'VS-0127', 'n-((6-methoxy-5-(trifluoromethyl)naphthalen-1-yl)thioxomethyl)-n-methylglycine', 'HY-16500', 'FT-0753651', 'C01621', 'D02323', 'J-522752', 'Q7814620', '[([6-Methoxy-5-(trifluoromethyl)-1-naphthyl]carbothioyl)(methyl)amino]acetic acid #', '[(6-Methoxy-5-trifluoromethyl-naphthalene-1-carbothioyl)-methyl-amino]-acetic acid', '2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid', 'N-[[5-(Trifluoromethyl)-6-methoxy-1-naphthalenyl]thioxomethyl]-N-methylglycine', 'A13083', 'TOLRESTAT', 'Tolrestat', '82964-04-3']	357.064649	2.5588500000000005	both	mcebio	pluskal_mce_1D1_M8_id
WDJHHCAKBRKCLW-IBGZPJMESA-N	WDJHHCAKBRKCLW	N=C(N)c1cc2c(cc1)nc(-c1cc(CC(=O)NC(CC(=O)O)C(=O)O)cc(-c3c(O)ccc(S(N)(=O)=O)c3)c1O)[nH]2	N=C(N)c1cc2c(cc1)nc(-c1cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c3c(O)ccc(S(N)(=O)=O)c3)c1O)[nH]2	PCI-27483	"['PCI-27483', '871266-63-6', 'PCI27483', '6073LCU8U9', 'CRA-027483', ""L-Aspartic acid, N-(2-(5-(6-(aminoiminomethyl)-1H-benzimidazol-2-yl)-5'-(aminosulfonyl)-2',6-dihydroxy(1,1'-biphenyl)-3-yl)acetyl)-"", ""(S)-2-(2-(5-(5-Carbamimidoyl-1H-benzo(d)imidazol-2-yl)-2',6-dihydroxy-5'-sulfamoyl-(1,1'-biphenyl)-3-yl)acetamido)succinic acid"", ""(S)-2-(2-(5-(5-carbamimidoyl-1H-benzo[d]imidazol-2-yl)-2',6-dihydroxy-5'-sulfamoyl-[1,1'-biphenyl]-3-yl)acetamido)succinic acid."", 'UNII-6073LCU8U9', 'SCHEMBL1303963', 'CHEMBL4297315', 'GTPL11585', 'WDJHHCAKBRKCLW-IBGZPJMESA-N', 'BCP21044', 'MFCD25976837', 'NSC782579', 'AKOS030627138', 'AKOS032960310', 'CS-6692', 'DB13000', 'NSC-782579', 'Example 1 [WO2005118554A2]', 'AC-36014', 'AS-17004', 'HY-16382', 'PCI27483; PCI 27483', 'NS00072494', 'J-690371', 'Q27263177', '(2S)-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]butanedioic acid', '(2S)-2-{2-[3-(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetamido}butanedioic acid', ""(S)-2-(2-(5-(5-carbamimidoyl-1H-benzo[d]imidazol-2-yl)-2',6-dihydroxy-5'-sulfamoyl-[1,1'-biphenyl]-3-yl)acetamido)succinic aciduinolinylmethylene)-2-[(2-thienylmethyl)amino]-4(5H)-thiazolone"", ""(S)-2-(2-(5-(5-Carbamimidoyl-1H-benzo[d]imidazol-2-yl)-2',6-dihydroxy-5'-sulfamoylbiphenyl-3-yl)acetamido)succinic acid"", ""(S)-2-{2-[5-(5-carbamimidoyl-1H-benzimidazol-2-yl)-6,2'-dihydroxy-5'-sulfamoylbiphenyl-3-yl]acetylamino}succinic acid"", '2-Allyl-1-[6-(2-hydroxy-2-propanyl)-2-pyridinyl]-6-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin -3-one', ""L-aspartic acid, N-(2-(5(6-(aminoiminomethyl)-1H-benzimidazol-2-yl)-5'-(aminosulfonyl)-2',6-dihydroxy(1,1'-biphenyl)-3-yl)acetyl)-"", 'A14368', 'PCI-27483', 'PCI-27483', '871266-63-6']"	596.132547	-1.5045399999999969	both	mcebio	pluskal_mce_1D1_M8_id
AKOAEVOSDHIVFX-UHFFFAOYSA-N	AKOAEVOSDHIVFX	CC(NC(C)(C)CO)C(=O)c1cc(Cl)ccc1	CC(NC(C)(C)CO)C(=O)c1cc(Cl)ccc1	hydroxybupropion	['hydroxybupropion', '92264-81-8', 'Hydroxybupropione', '6-Hydroxybupropion', '1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one', 'Hydroxybupropion, (+/-)-', 'BW-306U', 'V94F513635', '1-Propanone, 1-(3-chlorophenyl)-2-((2-hydroxy-1,1-dimethylethyl)amino)-', 'Hydroxybupropion?', 'UNII-V94F513635', '(+/-)-hydroxybupropion', '82793-84-8', 'SCHEMBL1226857', 'CHEMBL3544616', 'US9333197, Hydroxybupropion', 'AKOAEVOSDHIVFX-UHFFFAOYSA-N', 'CHEBI:166487', 'BDBM224811', 'DTXSID101002894', '1-(3-chlorophenyl)-2-[(2-hydroxy-1,1-dimethylethyl)amino]-1-propanone', 'AKOS040733401', 'Hydroxybupropion, 1mg/ml in Acetonitrile', '1ST11043', 'TS-07818', 'HY-100637', 'CS-0019871', 'NS00078045', 'Q18206601', '1-(3-chlorophenyl)-2-(1-hydroxy-2-methylpropan-2-ylamino)propan-1-one', '2-(1-hydroxy-2-methylpropan-2-ylamino)-1-(3-chlorophenyl)propan-1-one', 'B0094-467887', '1-(3-Chlorophenyl)-2-[(1,1-dimethyl-2-hydroxyethyl)amino]-1-propanone', 'hydroxybupropion', 'Hydroxybupropion', '92264-81-8']	255.102606	2.21699	positive	mcebio	pluskal_mce_1D1_M8_id
ZEUXAIYYDDCIRX-UHFFFAOYSA-N	ZEUXAIYYDDCIRX	CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	Losartan carboxylic acid	"['Losartan carboxylic acid', '124750-92-1', 'EXP-3174', 'Exp3174', 'EXP 3174', 'E-3174', 'Carboxylosartan', 'CHEBI:74125', '2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid', 'CHEMBL907', 'GD76OCH73X', ""2-Butyl-4-chloro-1-[(2'-(1-H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl)methyl]-1-H-imidazole-5-carboxylic acid"", 'Losartan Carboxylic Acid (EXP-3174)', ""1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazole-5-carboxylic acid"", ""1H-Imidazole-5-carboxylic acid, 2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", ""1H-imidazole-5-carboxylic acid, 2-butyl-4-chloro-1-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", ""2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", 'UNII-GD76OCH73X', 'L-158641', 'Losartancarboxylicacid', 'SCHEMBL179', 'CARBOXYLIC ACID METABOLITE (E-3174)', 'ALLISARTAN [WHO-DD]', 'GTPL586', 'L 158641', 'CARBOXYLIC ACID METABOLITE', 'DTXSID80154474', 'EX-A803', 'ZEUXAIYYDDCIRX-UHFFFAOYSA-N', 'BCP08038', 'BDBM50006909', 'BDBM50230882', 'MFCD00871928', 'PDSP1_000580', 'PDSP1_000581', 'PDSP1_001453', 'PDSP2_000578', 'PDSP2_001437', 's5980', 'Losartan carboxylic acid [EXP3174]', 'AKOS000280957', 'AKOS015917819', ""1H-Imidazole-5-carboxylic acid, 2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'HY-12765', 'CS-0012367', 'E3174', 'FT-0668447', 'FT-0670858', 'FT-0670859', 'NS00004648', 'E 3174', 'A890363', 'L001184', 'J-005163', 'Q27077270', ""1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1H-imidazole-5-carboxylic acid"", ""1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazole-5-carboxylic acid"", ""2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid"", ""2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid (Losartan Carboxylic Acid)"", ""2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid; E 3174; EXP 3174; Losartan Acid; 2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid"", ""2-Butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic acid"", ""2-Butyl-5-chloro-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid"", ""2-Butyl-5-chloro-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid (EXP3174)"", ""2-Butyl-5-chloro-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid"", ""2-Butyl-5-chloro-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid (EXP3174)"", '2-butyl-5-chloro-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid', 'E-3174; EXP-3174', 'Losartan carboxylic acid', 'Losartan Carboxylic Acid', '124750-92-1']"	436.141452	3.5485300000000013	both	mcebio	pluskal_mce_1D1_M8_id
VFOKSTCIRGDTBR-UHFFFAOYSA-N	VFOKSTCIRGDTBR	CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1	CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1	Vesatolimod	['Vesatolimod', '1228585-88-3', 'GS-9620', 'GS9620', '4-Amino-2-butoxy-8-(3-(pyrrolidin-1-ylmethyl)benzyl)-7,8-dihydropteridin-6(5H)-one', 'Vesatolimod [INN]', '8-(3-(pyrrolidin-1-ylmethyl)benzyl)-4-amino-2-butoxy-7,8-dihydropteridin-6(5H)-one', '4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one', 'CHEMBL2424780', 'O8M467C50G', 'MFCD25372045', '6(5H)-Pteridinone, 4-amino-2-butoxy-7,8-dihydro-8-((3-(1-pyrrolidinylmethyl)phenyl)methyl)-', '4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one', 'GS 9620', 'UNII-O8M467C50G', 'Vesatolimod (USAN/INN)', 'Vesatolimod [USAN:INN]', 'VESATOLIMOD [USAN]', 'VESATOLIMOD [WHO-DD]', 'SCHEMBL10083191', 'DTXSID40153741', 'VFOKSTCIRGDTBR-UHFFFAOYSA-N', 'C22H30N6O2', 'HMS3750I03', 'AMY41043', 'BCP08305', 'EX-A2065', 'BDBM50440284', 's7221', 'AKOS025290740', 'CCG-268776', 'CS-1352', 'DB12687', 'SB16757', 'NCGC00390283-01', 'NCGC00390283-02', 'NCGC00390283-03', 'AC-30275', 'AS-74316', 'HY-15601', 'SY028554', 'FT-0721305', 'NS00073077', 'D11003', 'Q27285487', '4-Amino-2-butoxy-7,8-dihydro-8-[[3-(1-pyrrolidinylmethyl)phenyl]methyl]-6(5H)-pteridinone', '4-amino-2-butoxy-8-(3-(1-pyrrolidinylmethyl)benzyl)-7,8-dihydro-6(5H)-pteridinone', '4-amino-2-butoxy-8-({3-[(pyrrolidin-1-yl)methyl]phenyl}methyl)-5,6,7,8-tetrahydropteridin-6-one', '4-Amino-2-butoxy-8-({3-[(pyrrolidin-1-yl)methyl]phenyl}methyl)-7,8-dihydropteridin-6(5H)-one', '9JR', 'DA-33595', 'Vesatolimod', 'Vesatolimod', '1228585-88-3']	410.243024	1.078540000000002	both	mcebio	pluskal_mce_1D1_M8_id
FOORCIAZMIWALX-JJIBRWJFSA-N	FOORCIAZMIWALX	Cc1nn(-c2ccccc2)c(C)c1C=NN1CCN(Cc2ccccc2)CC1	Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1	SANT-1	['SANT-1', '304909-07-7', '1-Piperazinamine, N-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4-(phenylmethyl)-', 'MFCD01827306', 'CHEMBL515916', '(4-Benzyl-piperazin-1-yl)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-ylmethylene)-amine', 'N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine', '(E)-N-(4-BENZYLPIPERAZIN-1-YL)-1-(3,5-DIMETHYL-1-PHENYLPYRAZOL-4-YL)METHANIMINE', '(E)-4-Benzyl-N-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene)piperazin-1-amine', 'SANT 1', '(E)-N-(4-Benzylpiperazin-1-Yl)-1-(3,5-Dimethyl-1-Phenyl-1h-Pyrazol-4-Yl)methanimine', 'N-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4-(phenylmethyl)-1-piperazinamine', 'GYK6BKF2M2', 'SCHEMBL1503099', 'SCHEMBL10063651', 'CHEBI:93466', 'DTXSID90425965', '1-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-N-[4-(phenylmethyl)-1-piperazinyl]methanimine', 'HMS3412P14', 'HMS3676P14', 'EX-A1250', 'Tox21_500396', 'BDBM50249488', 'NSC731871', 's7092', 'AKOS001011845', 'CCG-265017', 'NSC-731871', 'NCGC00092291-01', 'NCGC00092291-03', 'NCGC00092291-08', 'NCGC00186003-01', 'NCGC00261081-01', 'AC-32719', 'AS-74256', 'UPCMLD0ENAT0503-7093:001', 'HY-100224', 'CS-0018354', 'J-017988', 'BRD-K83637872-001-01-7', '4-benzyl-N-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene)piperazin-1-amine', 'N-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4- (phenylmethyl)-1-piperazinamine', 'STL361943', '4-benzyl-N-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]piperazin-1-amine', 'SANT-1', 'SANT-1', '304909-07-7']	373.226646	3.2319900000000024	positive	mcebio	pluskal_mce_1D1_M8_id
MFBCDACCJCDGBA-UHFFFAOYSA-N	MFBCDACCJCDGBA	CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1	CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1	Trifarotene	"['Trifarotene', '895542-09-3', 'CD5789', 'Aklief', 'UNII-0J8RN2W0HK', '0J8RN2W0HK', 'CD-5789', 'CD 5789', '4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(2-hydroxyethoxy)phenyl]benzoic acid', 'DTXSID30237781', ""3''-(tert-butyl)-4'-(2-hydroxyethoxy)-4''-(pyrrolidin-1-yl)-[1,1':3',1''-terphenyl]-4-carboxylic acid"", ""3''-Tert-butyl-4'-(2-hydroxyethoxy)-4''-(pyrrolidin-1-yl)(1,1':3',1'')terphenyl-4-carboxylic acid"", 'compound 15b (PMID: 29706423)', 'compound 15b [PMID: 29706423]', ""(1,1':3',1''-TERPHENYL)-4-CARBOXYLIC ACID, 3''-(1,1-DIMETHYLETHYL)-4'-(2-HYDROXYETHOXY)-4''-(1-PYRROLIDINYL)-"", ""4-[3'-tert-butyl-6-(2-hydroxyethoxy)-4'-(pyrrolidin-1-yl)-[1,1'-biphenyl]-3-yl]benzoic acid"", 'Trifarotene [INN]', 'Trifarotene [USAN:INN]', 'trifaroteno', 'trifarotenum', ""[1,1':3',1''-Terphenyl]-4-carboxylic acid, 3''-(1,1-dimethylethyl)-4'-(2-hydroxyethoxy)-4''-(1-pyrrolidinyl)-"", 'Aklief (TN)', 'TRIFAROTENE [MI]', 'Trifarotene (USAN/INN)', 'TRIFAROTENE [USAN]', 'TRIFAROTENE [WHO-DD]', 'SCHEMBL381493', 'GTPL9962', 'CHEMBL3707313', 'D10AD06', 'DTXCID80160272', 'TRIFAROTENE [ORANGE BOOK]', 'BCP31392', 'EX-A2704', 'BDBM50457548', 'AKOS037649283', 'AT10456', 'DB12808', 'BS-17812', 'BT166038', 'HY-100256', 'CS-0018407', 'NS00073363', 'D11225', 'CD5789; CD-5789; CD 5789', 'EN300-22147514', 'Q27236856', ""3'-[3-tert-butyl-4-(pyrrolidin-1-yl)phenyl]-4'-(2-hydroxyethoxy)-[1,1'-biphenyl]-4-carboxylic acid"", 'Trifarotene', 'Trifarotene', '895542-09-3']"	459.240959	4.275120000000003	positive	mcebio	pluskal_mce_1D1_M8_id
GBJVVSCPOBPEIT-UHFFFAOYSA-N	GBJVVSCPOBPEIT	CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O	CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O	Barasertib	['Barasertib', 'AZD1152', '722543-31-9', 'AZD-1152', '957881-03-7', 'Barasertib [INN]', '2-(ETHYL(3-((4-((5-(2-((3-FLUOROPHENYL)AMINO)-2-OXOETHYL)-1H-PYRAZOL-3-YL)AMINO)QUINAZOLIN-7-YL)OXY)PROPYL)AMINO)ETHYL DIHYDROGEN PHOSPHATE', '16XC2U7W8N', 'CHEMBL415049', 'Barasertib (who-dd)', 'BARASERTIB [WHO-DD]', '2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoethyl)-1H-pyrazol-3-ylamino)quinazolin-7-yloxy)propyl)amino)ethyl dihydrogen phosphate', '2-(Ethyl(3-((4-((3-(2-((3-fluorophenyl)amino)-2-oxoethyl)-1H-pyrazol-5-yl)amino)quinazolin-7-yl)oxy)propyl)amino)ethyl dihydrogen phosphate', '2-(ETHYL(3-((4-((5-(2-((3-FLUOROPHENYL)AMINO)-2-OXOETHYL)-1H-PYRAZOL-3-YL)AMINO)QUINAZOLIN-7-YL)OXY)PROPYL)AMINO)ETHYLDIHYDROGENPHOSPHATE', '2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate', 'AZD1152 (Barasertib)', 'barasertibum', 'UNII-16XC2U7W8N', '2-{ethyl[3-({4-[(5-(2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-pyrazol-3-yl)amino]quinazolin-7-yl}oxy)propyl]amino}ethyl dihydrogen phosphate', 'Kinome_3324', '2-NAPHTHYLACRYLATE', 'SCHEMBL613582', 'GTPL7332', 'SCHEMBL16671950', 'DTXSID00222583', 'CHEBI:167636', 'BCPP000362', 'HMS3674C21', 'HMS3747E05', 'BCP01734', 'BCP13793', 'CS-D0326', 'EX-A3656', 'AZD1152 Trifluoroacetic Acid Salt', 'AZD1152-HQPA dihydrogen phosphate', 'BDBM50241089', 'NSC799355', 'AKOS022175627', 'AKOS040741193', 'BCP9000360', 'CS-0978', 'CS-W000582', 'DB11747', 'NSC-799355', 'SB16659', 'AZD1152, 33', 'NCGC00378734-03', 'AC-35703', 'AS-17018', 'HY-10127', 'A9414', 'FT-0662378', 'FT-0736007', 'NS00072502', 'Q27074865', '1H-Pyrazole-3-acetamide, 5-((7-(3-(ethyl(2-   (phosphonooxy)ethyl)amino)propoxy)-4-quinazolinyl)amino)-N-(3-fluorophenyl)-', '1H-PYRAZOLE-3-ACETAMIDE, 5-((7-(3-(ETHYL(2-(PHOSPHONOOXY)ETHYL)AMINO)PROPOXY)-4-QUINAZOLINYL)AMINO)-N-(3-FLUOROPHENYL)-', '2-[ethyl(3-{[4-({5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl}amino)quinazolin-7-yl]oxy}propyl)amino]ethyl dihydrogen phosphate', '2-ethyl3-4-5-2-3-fluorophenylamino)-2-oxoethyl)-1H-pyrazol-3-ylamino)quinazolin-7-yloxy)propyl)amino)ethyl dihydrogen phosphate', 'DB-074538', 'A15011', '1H-Pyrazole-3-acetamide,5-[[7-[3-[ethyl[2-(phosphonooxy)ethyl]amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-', 'N-(3-Fluorophenyl)-3-[[7-[3-[ethyl[2-(phosphonooxy)ethyl]amino]propyloxy]quinazoline-4-yl]amino]-1H-pyrazole-5-acetamide', 'Barasertib', 'Barasertib', '722543-31-9']	587.205747	1.5295299999999994	both	mcebio	pluskal_mce_1D1_M8_id
HKGJEZIGDHFJFL-UHFFFAOYSA-N	HKGJEZIGDHFJFL	CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1	CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1	importazole	['importazole', '662163-81-7', 'N-(1-phenylethyl)-2-(pyrrolidin-1-yl)quinazolin-4-amine', 'Importazole free base', '662163-81-7 (free base)', 'N-(1-phenylethyl)-2-(1-pyrrolidinyl)-4-quinazolinamine', 'Importazole.HCl', 'SMR000075319', 'MLS000049391', 'MLS002546113', 'SCHEMBL3641493', 'CHEMBL1498173', 'N-(1-phenylethyl)-2-pyrrolidin-1-ylquinazolin-4-amine', 'CHEBI:95107', 'Importazole, >=98% (HPLC)', 'REGID_for_CID_2949965', 'HMS1618E07', 'HMS2346O21', 'HMS3430P01', 'BCP19345', 'EX-A1203', 's8446', 'AKOS000423159', 'AKOS021609456', 'CCG-267684', 'CS-6189', 'AC-36088', 'BS-17363', 'HY-101091', 'C76083', 'BRD-A02481876-001-05-7', 'Q27166882', 'N-(1-PHENYLETHYL)-N-[2-(1-PYRROLIDINYL)-4-QUINAZOLINYL]AMINE', 'STK171852', 'importazole', 'Importazole', '662163-81-7']	318.184447	3.158750000000002	positive	mcebio	pluskal_mce_1D1_M8_id
OFWWWKWUCDUISA-UHFFFAOYSA-N	OFWWWKWUCDUISA	Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C	Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C	BAY-299	['BAY-299', '2080306-23-4', 'BAY 299', 'BAY299', 'CHEMBL4086276', '6-(3-Hydroxy-propyl)-2-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-benzo[de]isoquinoline-1,3-dione', '6-(3-Hydroxypropyl)-2-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione', '6-(3-Oxidanylpropyl)-2-(1,3,6-Trimethyl-2-Oxidanylidene-Benzimidazol-5-Yl)benzo[de]isoquinoline-1,3-Dione', '6-(3-hydroxypropyl)-2-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione', '6-(3-hydroxypropyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione', 'GTPL9524', 'SCHEMBL19404632', 'AMY16846', 'BAY-299?', 'EX-A2709', 'BDBM50266285', 'AKOS030210971', 'NCGC00486943-01', 'AC-31568', 'AS-84167', 'BB163665', 'BP-25347', 'BAY-299, >=98% (HPLC)', 'HY-107424', 'CS-0028452', 'F96136', '7M8', '8-(3-hydroxypropyl)-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-azatricyclo[7.3.1.0,(1)(3)]trideca-1(13),5,7,9,11-pentaene-2,4-dione', '8-(3-hydroxypropyl)-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-azatricyclo[7.3.1.0,]trideca-1(13),5,7,9,11-pentaene-2,4-dione', 'BAY-299', 'BAY-299', '2080306-23-4']	429.168856	2.507720000000001	positive	mcebio	pluskal_mce_1D1_M8_id
WMLWRZOUOGMDNS-UHFFFAOYSA-N	WMLWRZOUOGMDNS	O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O	O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O	77529-42-1	"['77529-42-1', 'Glycolic acid oxidase inhibitor 1', ""3-(4'-Bromo-(1,1'-biphenyl)-4-yl)-4-hydroxy-1H-pyrrole-2,5-dione"", ""1H-Pyrrole-2,5-dione, 3-(4'-bromo-(1,1'-biphenyl)-4-yl)-4-hydroxy-"", 'CHEMBL4848350', ""1H-Pyrrole-2,5-dione, 3-(4'-bromo[1,1'-biphenyl]-4-yl)-4-hydroxy-"", 'BRN 4488383', ""Maleimide, 3-(4'-bromo-(1,1'-biphenyl)-4-yl)-4-hydroxy-"", 'SCHEMBL11269286', '3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione', 'DTXSID90228231', 'CDA52942', 'BDBM50572935', 'AKOS040733279', 'HY-22166', 'MS-25267', 'CS-0032851', ""4-(4'-Bromo-4-biphenylyl)-5-hydroxy-1H-pyrrole-2,3-dione"", ""3-[4'-Bromo(1,1'-biphenyl)-4-yl]-4-hydroxy-1H-pyrrole-2,5-dione"", '77529-42-1', 'Glycolic acid oxidase inhibitor 1', '77529-42-1']"	342.984405	2.60687	negative	mcebio	pluskal_mce_1D1_M9_id
KXGVEGMKQFWNSR-MFSKYVBHSA-N	KXGVEGMKQFWNSR	CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	570-62-7	['570-62-7', '12-Epideoxycholic acid', 'Lagodeoxycholic', '3alpha,12beta-Dihydroxy-5beta-cholan-24-oic Acid', '(4R)-4-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '12-Epideoxycholate', '3a,12b-Dihydroxycholanoic acid', 'LAGODEOXYCHOLATE', '3alpha, 12beta-Dihydroxy-5beta-cholanoic acid', '(R)-4-((3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'CHEBI:81242', '3|A,12|A-Dihydroxycholanoic acid', '3alpha,12beta-Dihydroxycholanoic Acid', 'CCRIS 3992', '12-epi-Deoxycholate', '12-epi-deoxy-Cholate', '12-epi-Deoxycholic acid', '12-epi-deoxy-Cholic acid', '3a,12b-Dihydroxycholanoate', 'CHEMBL410872', '3a,12b-Dihydroxy-5b-cholanate', 'SCHEMBL10074117', '3a,12b-Dihydroxy-5b-cholanoate', 'DTXSID901258025', '3a,12b-Dihydroxy-5b-cholanic acid', '3a,12b-Dihydroxy-5b-cholanoic acid', 'LMST04010041', 'AKOS037651135', '3a,12b-Dihydroxy-5b-cholan-24-oate', 'CS-15966', 'HY-43470', '3a,12b-Dihydroxy-5b-cholan-24-oic acid', 'CS-0080117', 'NS00123022', '3alpha,12beta-dihydroxy-5beta-cholanoic acid', 'C17646', 'D72398', 'Q27155184', '(3alpha,5beta,12beta)-3,12-Dihydroxycholan-24-oic acid', '3α,12β-Dihydroxycholanoic acid', '570-62-7', '3α,12β-Dihydroxycholanoic acid', '570-62-7']	392.29266	4.477900000000005	negative	mcebio	pluskal_mce_1D1_M9_id
XOXBUERZFCPKDR-UHFFFAOYSA-N	XOXBUERZFCPKDR	Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1	Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1	123066-64-8	"['123066-64-8', '4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenylamine', 'CRAC intermediate 2', '4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline', 'Benzenamine, 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-', '4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)aniline', '4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]aniline', 'MFCD00220969', '4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)aniline', 'C11H7F6N3', 'CRACintermediate2', '4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl] aniline', '4-(3,5-bis-(Trifluoromethyl)-1H-pyrazol-1-yl)phenylamine', 'Maybridge1_007664', 'MLS000860231', 'SCHEMBL3277337', 'CHEMBL1866277', 'HMS563E08', 'DTXSID10372386', 'TQR0359', 'HMS2799F18', 'BCP23922', 'SEW 04192', 'AKOS015852979', 'CCG-248298', 'CS-3897', 'GS-4357', 'SB67400', 'NCGC00485880-01', 'HY-20588', 'SMR000461010', 'SY067366', 'A890856', 'SR-01000004603', ""1(4'-Aminophenyl)-3,5-bis(trifluoromethyl)pyrazole"", '1-(4-aminophenyl)-3,5-bis(trifluoromethyl)pyrazole', 'SR-01000004603-1', ""1-(4'-aminophenyl)-3,5-bis(trifluoromethyl)pyrazole"", '4-[3,5-bis(trifluromethyl)-1H-pyrazol-1-yl]aniline', '4-[3,5-di(trifluoromethyl)-1H-pyrazol-1-yl]aniline', '123066-64-8', 'CRAC intermediate 2', '123066-64-8']"	295.054417	2.8120600000000007	positive	mcebio	pluskal_mce_1D1_M9_id
BFTSWGYWHRJVNI-UHFFFAOYSA-N	BFTSWGYWHRJVNI	COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1	COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1	ML224	['ML224', '1338824-21-7', 'ML-224', 'N-[4-[[5-[3-(2-furanylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide', 'N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide', 'ANTAG3', 'MLS003370609', 'SCHEMBL14151304', 'CHEBI:91622', 'EX-A2308', 'NCGC00242364', 'NCGC00242364; ANTAG3', 'AKOS030526421', 'CS-3824', 'NCGC00242364-01', 'AC-36021', 'HY-12381', 'MS-29732', 'SMR002044701', 'ML224; NCGC00242364; ANTAG3', 'Q27163451', 'N-[4-[[5-[3-(furan-2-ylmethyl)-4oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide', 'N-{4-[(5-{3-[(furan-2-yl)methyl]-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl}-2-methoxyphenyl)methoxy]-3,5-dimethylphenyl}acetamide', 'ML224', 'ML224', '1338824-21-7']	525.226371	4.194840000000004	both	mcebio	pluskal_mce_1D1_M9_id
IRUHWRSITUYICV-UHFFFAOYSA-N	IRUHWRSITUYICV	Cc1cc(=O)oc2c1cc(O)cc2	Cc1cc(=O)oc2c1cc(O)cc2	6-Hydroxy-4-methylcoumarin	['6-Hydroxy-4-methylcoumarin', '2373-31-1', '6-hydroxy-4-methyl-2H-chromen-2-one', '6-hydroxy-4-methylchromen-2-one', '6-Hydroxy-4-methyl-2-benzopyrone', '6-Hydroxy-4-methyl-chromen-2-one', '2H-1-Benzopyran-2-one, 6-hydroxy-4-methyl-', 'CHEMBL12626', 'Coumarin, 6-hydroxy-4-methyl-', 'EINECS 219-146-3', '1-Methyl-6-hydroxy-cumarin', '6-hydroxy-4-methyl coumarin', 'SCHEMBL128001', 'NIOSH/GN6999800', 'DTXSID90178404', 'HMS1647H13', 'HY-N6658', 'STR05149', 'BDBM50078830', 'MFCD00016967', 'AKOS005454400', 'CCG-266401', 'PD088322', '1ST164134', 'CS-0083187', 'EU-0065228', 'FT-0621160', 'GN69998000', 'H1005', 'NS00027474', 'S9330', 'EN300-315102', 'H10797', 'A878157', 'AE-848/00230034', 'SR-01000452777', 'J-015196', 'SR-01000452777-1', 'Q63408929', 'Z1255438517', '6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone', '2H-1-Benzopyran-2-one,6-hydroxy-4-methyl-', '4-Methyl-6-hydroxycoumarin', 'STK523266', '6-Hydroxy-4-methylcoumarin', '6-Hydroxy-4-methylcoumarin', '2373-31-1']	176.047344	1.76137	negative	mcebio	pluskal_mce_1D1_M9_id
VYBFWKKCWTXCQX-UHFFFAOYSA-N	VYBFWKKCWTXCQX	CCCC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1	CCCC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1	Azoramide	['Azoramide', '932986-18-0', 'N-(2-(2-(4-CHLOROPHENYL)THIAZOL-4-YL)ETHYL)BUTYRAMIDE', 'N-[2-[2-(4-chlorophenyl)-4-thiazolyl]ethyl]-butanamide', 'N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]butanamide', 'N-{2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl}butanamide', 'SC1362', 'Azoramide, >=98% (HPLC)', 'N-[2-[2-(4-Chlorophenyl)-4-thiazolyl]ethyl]butanamide', 'SCHEMBL21523880', 'DTXSID50428694', 'BCP23896', 'EX-A2916', 'MFCD08009374', 's8304', 'AKOS002008618', 'CCG-267569', 'CS-4954', 'NCGC00484058-01', 'NCGC00484058-03', 'AC-30942', 'AS-54600', 'HY-18705', 'A859835', 'BRD-K67416388-001-01-3', 'Azoramide', 'Azoramide', '932986-18-0']	308.075012	3.4875700000000016	positive	mcebio	pluskal_mce_1D1_M9_id
KXDZWUPUSDCGDD-UHFFFAOYSA-N	KXDZWUPUSDCGDD	Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl	Nc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl	1174161-69-3	['1174161-69-3', 'BMS-817378', 'BMS817378', 'BMS-817378 free base', '[3-[[4-(2-amino-3-chloropyridin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxopyridin-1-yl]methyl dihydrogen phosphate', '(3-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenylcarbamoyl)-5-(4-fluorophenyl)-4-oxopyridin-1(4H)-yl)methyl dihydrogen phosphate', '3(4H)-Pyridinecarboxamide, N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-[(phosphonooxy)methyl]-', 'KXDZWUPUSDCGDD-UHFFFAOYSA-N', 'SCHEMBL699979', 'CHEMBL4303546', 'EX-A782', 'BCP15910', 'MFCD28502061', 'AKOS030528602', 'SB16935', 'AC-33628', 'FT-0707814', 'A857571', 'BMS-817378;BMS 817378;SCR-1481B1; SCR 1481B1; SCR1481B1', '{[3-({4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridin-1-yl]methoxy}phosphonic acid', 'DA-47594', '1174161-86-4', 'SCR-1481B1', 'c-Met inhibitor 2', '2-amino-2-(hydroxymethyl)propane-1,3-diol (3-((4-((2-amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)carbamoyl)-5-(4-fluorophenyl)-4-oxopyridin-1(4H)-yl)methyl phosphate', '[3-[[4-(2-amino-3-chloropyridin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxopyridin-1-yl]methyl dihydrogen phosphate;2-amino-2-(hydroxymethyl)propane-1,3-diol', 'SCR-1481B1(BMS-817378 tris salt)', 'C28H29ClF2N5O10P', 'SCR 1481B1', 'BCP17194', 'EX-A1139', 'ZWB16186', 'HY-18711A', 'CS-5577', 'AC-35337', 'A920114', 'J-690048', 'B0084-474369', '1174161-69-3', 'SCR-1481B1', '1174161-86-4']	578.05697	3.3146200000000023	both	mcebio	pluskal_mce_1D1_M9_id
BQNXBSYSQXSXPT-UHFFFAOYSA-N	BQNXBSYSQXSXPT	Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1	Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1	448947-81-7	['448947-81-7', 'Yoda1', 'Yoda 1', 'GlyT2-IN-1', 'YODA-1', '2-((2,6-dichlorobenzyl)thio)-5-(pyrazin-2-yl)-1,3,4-thiadiazole', 'TW6GF9RW6S', 'CHEMBL4303374', '2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole', '2-[5-(2,6-Dichloro-benzylsulfanyl)-[1,3,4]thiadiazol-2-yl]-pyrazine', '2-(5-(((2,6-Dichlorophenyl)methyl)sulfanyl)-1,3,4-thiadiazol-2-yl)pyrazine', '2-(5-(((2,6-Dichlorophenyl)methyl)thio)-1,3,4-thiadiazol-2-yl)pyrazine', '2-[(2,6-dichlorophenyl)methylthio]-5-(pyrazin-2-yl)-1,3,4-thiadiazole', '2-[5-[[(2,6-Dichlorophenyl)methyl]thio]-1,3,4-thiadiazol-2-yl]pyrazine', 'Pyrazine, (5-(((2,6-dichlorophenyl)methyl)thio)-1,3,4-thiadiazol-2-yl)-', '2-(5-{[(2,6-DICHLOROPHENYL)METHYL]SULFANYL}-1,3,4-THIADIAZOL-2-YL)PYRAZINE', 'UNII-TW6GF9RW6S', 'GlyT2-IN-1;Yoda 1', 'Yoda1; Yoda-1; Yoda 1', 'C13H8Cl2N4S2', 'GTPL9817', 'SCHEMBL6490578', 'BQNXBSYSQXSXPT-UHFFFAOYSA-N', 'CHEBI:194079', 'DTXSID301337271', 'BCP29380', 'EX-A1902', 'BDBM50600401', 'MFCD00833175', 's6678', 'AKOS025312144', 'CS-5095', 'NCGC00476206-03', 'AC-36238', 'AS-16891', 'BG168492', 'HY-18723', 'D83675', 'EN300-246893', 'A919056', 'Z2193704533', '2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazine', '2-[5-[[(2,6-dichlorophenyl)methyl]thio]-1,3,4-thiadiazol-2-yl]-pyrazine', '5-[(2,6-dichlorophenyl)methylthio]-2-(pyrazin-2-yl)-1,3,4-thiadiazole', '448947-81-7', 'Yoda 1', '448947-81-7']	353.956744	4.051460000000002	positive	mcebio	pluskal_mce_1D1_M9_id
ZZUBHVMHNVYXRR-UHFFFAOYSA-N	ZZUBHVMHNVYXRR	Oc1ccc(C2=Cc3c(cc(O)cc3)OC2)cc1	Oc1ccc(C2=Cc3c(cc(O)cc3)OC2)cc1	Phenoxodiol	"['Phenoxodiol', 'Idronoxil', 'Dehydroequol', '81267-65-4', 'Haginin E', '3-(4-Hydroxyphenyl)-2H-chromen-7-ol', '3-(4-Hydroxyphenyl)-2H-1-benzopyran-7-ol', 'NV 06', 'NV-06', ""7,4'-Dihydroxyisoflav-3-ene"", '2H-1-Benzopyran-7-ol, 3-(4-hydroxyphenyl)-', 'Idronoxil;Dehydroequol;Haginin E', '995FT1W541', 'Idronoxil [USAN]', 'CCRIS 8949', 'Idronoxil (USAN/INN)', 'Idronoxil [USAN:INN]', '7-hydroxy-3-hydroxyphenyl-1H-benzopyran', 'Haganin E', 'UNII-995FT1W541', 'IDRONOXIL [INN]', 'Phenoxodiol (Haginin E)', 'DEHYDROEQUOL [MI]', ""isoflav-3-ene4',7-diol"", 'IDRONOXIL [WHO-DD]', ""isoflav-3-ene-4',7-diol"", 'MLS006010720', 'SCHEMBL149612', ""4',7-dihydroxyisoflav-3-ene"", 'CHEMBL1957038', 'Phenoxodiol, >=98% (HPLC)', 'DTXSID50231029', 'ZZUBHVMHNVYXRR-UHFFFAOYSA-N', '...7,4?-Dihydroxyisoflav-3-ene', 'NOX-66 COMPONENT IDRONOXIL', 'BDBM50419932', 'MFCD06636630', 'NV-06?', 's9634', 'AKOS015918005', 'DB04915', '3-(4-hydroxy-phenyl)-2H-chromen-7-ol', 'NCGC00346822-01', 'NCGC00346822-02', 'HY-13721', 'MS-23403', 'SMR004701684', 'XD161580', 'XD161694', 'CS-0007751', 'FT-0602222', 'NOX66 SUPPOSITORY COMPONENT IDRONOXIL', 'NS00068498', 'D04498', 'IDRONOXIL COMPONENT OF NOX66 SUPPOSITORY', 'A853212', 'Q27095562', '(+/-)-CIS-3-(4-HYDROXYPHENYL)-4-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-CROMEN-7-OL', 'DB-012327', 'Idronoxil; Dehydroequol; Haginin E', 'Phenoxodiol', 'Phenoxodiol', '81267-65-4']"	240.078644	1.53415	missing	mcebio	pluskal_mce_1D1_M9_id
ZROGCCBNZBKLEL-MPRHSVQHSA-N	ZROGCCBNZBKLEL	CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Astilbin	['Astilbin', '29838-67-3', 'Isoastilbin', 'Taxifolin 3-O-rhamnoside', 'CHEBI:38200', '(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one', '54081-48-0', '(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one', 'Dihydroquercitrin', 'CHEMBL486017', 'MEGxp0_000363', 'SCHEMBL26090080', 'ACon1_000616', 'dihydroquercetin-3-O-alpha-LRhap', 'ZROGCCBNZBKLEL-MPRHSVQHSA-N', 'DTXSID501019948', 'AMY22307', 'HY-N0509', 's3932', 'AKOS025402308', 'AC-8008', 'CCG-269236', 'NCGC00168909-01', '(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one', '1ST40007', 'BS-16813', 'CS-0009049', 'NS00099513', 'C17449', 'Astilbin from Engelhardtia roxburghiana, >=98%', 'Dihydroquercetin 3-O-.alpha.-L-rhamnopyranoside', 'Q-100379', 'Q4810880', '(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside', '(2R,3R)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one', '(2R,3S)-3-[(6-Deoxy--L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one; (2R,3S)-Astilbin', '(2R-trans)-3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-', '4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R-trans)-', '4H-1-Benzopyran-4-one, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-', '4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-', 'Neoisoastilbin', 'Taxifolin 3-rhamnoside', 'Dihydroquercetin 3-rhamnoside', 'MFCD20274680', 'Astilbin', 'Astilbin', '29838-67-3']	450.116212	-2.38337	both	mcebio	pluskal_mce_1D1_M9_id
KXHCYYSIAXMSPA-OOCCOBHWSA-N	KXHCYYSIAXMSPA	CC(=O)OC1C(O)COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1OC(C)=O	CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O	Astragaloside I	['Astragaloside I', 'Astrasieversianin IV', 'CHEBI:91024', '24CT26I88H', '[(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate', '91739-00-3', 'ASTRAGALOSIDEI', 'UNII-24CT26I88H', '(3beta,6alpha,9beta,16beta,20R,24S)-3-((2,3-di-O-acetyl-beta-D-xylopyranosyl)oxy)-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside', '(3beta,6alpha,9beta,16beta,20R,24S)-3-[(2,3-di-O-acetyl-beta-D-xylopyranosyl)oxy]-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside', 'Astragaloside I (constituent of astragalus) [DSC]', 'HY-N0432', 'Astragaloside I, >=97% (HPLC)', 's9014', 'AKOS030526921', 'CS-3711', '(3beta,6alpha,16beta,20R,24S)-3-[(2,3-Di-O-acetyl-beta-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside', 'AS-56628', 'beta-D-Glucopyranoside, (3beta,6alpha,16beta,20R,24S)-3-((2,3-di-O-acetyl-beta-D-xylopyranosyl)oxy)-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl', 'Astragaloside I (constituent of astragalus)', 'C17797', 'Q27163025', 'beta-D-Glucopyranoside, (3beta,6alpha,16beta,20R,24S)-3-[(2,3-di-O-acetyl-beta-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl-', '84680-75-1', 'Astrasieversianin IV; Cyclosieversioside B', 'Astragaloside I', 'Astragaloside I', '84680-75-1']	868.482036	1.865700000000004	positive	mcebio	pluskal_mce_1D1_M10_id
ZZAJQOPSWWVMBI-UHFFFAOYSA-N	ZZAJQOPSWWVMBI	COc1c(O)cc(-c2coc3c(ccc(O)c3)c2=O)cc1	COc1c(O)cc(-c2coc3c(ccc(O)c3)c2=O)cc1	Calycosin	"['Calycosin', '20575-57-9', ""3'-hydroxyformononetin"", '7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one', ""3',7-dihydroxy-4'-methoxyisoflavone"", '7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one', '09N3E8P7TA', 'CHEBI:17793', '4H-1-Benzopyran-4-one, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-', '7-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromen-4-one', '7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one', ""7,3'-dihydroxy-4'-methoxyisoflavone"", 'UNII-09N3E8P7TA', 'HSDB 8109', '3-Hydroxyformononetin', '?CALYCOSIN', ""3'-hydroxy-formononetin"", 'CALYCOSIN [USP-RS]', 'SCHEMBL73013', 'MLS000876988', 'CHEMBL241608', 'MEGxp0_001325', 'ACon1_000650', 'DTXSID70174580', 'ZZAJQOPSWWVMBI-UHFFFAOYSA-N', 'HMS2268B05', 'BCP28682', 'HY-N0519', 'LMPK12050056', 'MFCD00210598', 's9038', 'AKOS015896719', ""3',7-dihydroxy-4'-methoxy-isoflavone"", 'AC-8043', 'CS-3715', 'NCGC00169494-01', 'LS-14468', 'SMR000440659', 'FT-0630465', 'C01562', 'A814711', 'CALYCOSIN (CONSTITUENT OF ASTRAGALUS) [DSC]', 'Q-100254', 'Q5024637', 'BRD-K05039497-001-01-6', 'B0005-464342', 'DB-045290', 'Cyclosin', 'Calycosin', 'Calycosin', '20575-57-9']"	284.068473	1.5840199999999998	both	mcebio	pluskal_mce_1D1_M10_id
OLAHOMJCDNXHFI-UHFFFAOYSA-N	OLAHOMJCDNXHFI	COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1	COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1	Erdafitinib	"['Erdafitinib', '1346242-81-6', 'JNJ-42756493', 'Balversa', 'UNII-890E37NHMV', '890E37NHMV', 'JNJ42756493', 'N1-(3,5-dimethoxyphenyl)-N2-isopropyl-N1-(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)ethane-1,2-diamine', '1,2-Ethanediamine, N1-(3,5-dimethoxyphenyl)-N2-(1-methylethyl)-N1-(3-(1-methyl-1H-pyrazol-4-yl)-6-quinoxalinyl)-', 'PAN-FGFR TYROSINE KINASE INHIBITOR JNJ-42756493', 'compound 4 (WO2011135376)', 'compound 4 [WO2011135376]', ""N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine"", 'N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-{2-[(propan-2-yl)amino]ethyl}quinoxalin-6-amine', 'Erdafitinib [INN]', 'Erdafitinib [USAN:INN]', 'erdafitinibum', 'Balversa (TN)', 'ERDAFITINIB [MI]', 'ERDAFITINIB [JAN]', 'Erdafitinib (USAN/INN)', 'ERDAFITINIB [USAN]', 'ERDAFITINIB [WHO-DD]', 'GTPL9039', 'SCHEMBL2583760', 'CHEMBL3545376', 'ERDAFITINIB [ORANGE BOOK]', 'Erdafitinib(JNJ-42756493)', 'Erdafitinib; JNJ-42756493', 'C25H30N6O2', 'DTXSID001027936', 'JNJ-42756493 (Erdafitinib)', 'AMY31119', 'BCP20346', 'EX-A2564', 'BDBM50525939', 'MFCD28502040', 'NSC781556', 's8401', 'AKOS030526429', 'CCG-269200', 'CS-4988', 'DB12147', 'NSC-781556', 'SB16854', 'NCGC00475735-01', 'AC-30222', 'AS-35040', 'HY-18708', 'JNJ 42756493', ""N-(3,5-dimethoxyphenyl)-N'-(1-methylethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine"", 'NS00073477', 'D10927', 'A857165', 'Q27077213', '5SF', ""N-(3,5-dimethoxyphenyl)-N'-(1-methylethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;Erdafitinib"", 'B0084-470835', 'Erdafitinib', 'Erdafitinib', '1346242-81-6']"	446.243024	1.6891199999999995	positive	mcebio	pluskal_mce_1D1_M10_id
UXDFUVFNIAJEGM-UHFFFAOYSA-N	UXDFUVFNIAJEGM	COc1c(O)cc(CCc2cc(OC)c(OC)c(OC)c2)cc1	COc1c(O)cc(CCc2cc(OC)c(OC)c(OC)c2)cc1	Erianin	"['Erianin', '95041-90-0', '2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol', '2-methoxy-5-(3,4,5-trimethoxyphenethyl)phenol', 'CHEMBL10557', '2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-ethyl]-phenol', 'Phenol, 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]-', 'Erianin?', 'NSC613744', 'Dendrobium chrysotoxum', 'SCHEMBL1535646', 'DTXSID40326751', 'UXDFUVFNIAJEGM-UHFFFAOYSA-N', 'B817373-K388, same as', 'BCP07974', 'EX-A7098', 'HY-N0517', 'BDBM50005478', 'MFCD06795132', 's9137', 'AKOS025401669', 'CCG-267683', 'NSC-613744', 'AC-24234', 'AS-78334', ""3'-Hydroxy-3,4,4',5-tetramethoxybibenzyl"", 'CS-0009056', 'FT-0686606', 'B817373-K346', '5-(3,4,5-trimethoxyphenethyl)-2-methoxyphenol', 'A851725', 'Q-100898', '7BA', 'Erianin', 'Erianin', '95041-90-0']"	318.146724	0.7903299999999998	positive	mcebio	pluskal_mce_1D1_M10_id
FFDULTAFAQRACT-JSGUJALWSA-N	FFDULTAFAQRACT	COc1c(OC2OC(CO)C(O)C(O)C2O)c(OC)cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)c1	COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Eleutheroside E	['Eleutheroside E', '39432-56-9', 'UNII-8JP2P44H3Z', '8JP2P44H3Z', 'Acanthoside D', '(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'beta-D-Glucopyranoside, ((1R,3aR,4S,6aS)-tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene) bis-', 'CHEMBL2442731', 'ELEUTHEROSIDE E [USP-RS]', 'CHEBI:144389', 'DTXSID801316969', 'HY-N0272', 'AKOS030526142', 'CS-5288', 'AS-56698', 'C20786', 'Q27270642', 'ELEUTHEROSIDE E (CONSTITUENT OF ELEUTHERO) [DSC]', '(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', '.BETA.-D-GLUCOPYRANOSIDE, ((1R,3AR,4S,6AS)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-', '[(1r,3ar,4s,6as)-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxy-4,1-phenylene) bis-beta-d-glucopyranoside', '4-((1R,3AS,4S,6AR)-4-(4-(.BETA.-L-GLUCOPYRANOSYLOXY)-3,5-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2,6-DIMETHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDE', 'Eleutheroside E, HPLC Grade', 'MFCD26960933', 'Eleutheroside E', 'Eleutheroside E', '39432-56-9']	742.268415	-4.730279999999986	both	mcebio	pluskal_mce_1D1_M10_id
SQMGCPHFHQGPIF-JIOYIOPFSA-N	SQMGCPHFHQGPIF	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(O)C5C(O)(C(O)C6OC)C(C(OC)C23)C14	CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](O)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O	Aconine	['Aconine', 'Jesaconine', '509-20-6', 'SCHEMBL1643263', 'CHEBI:132639', 'SQMGCPHFHQGPIF-JIOYIOPFSA-N', 'HY-N0277', 'CS-3591', '1ST157891', 'NS00094332', 'C19990', '(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol', '(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol', '20-ethyl-1alpha,6,16beta-trimethoxy-4-(methoxymethyl)aconitane-3alpha,8,13,14alpha,15alpha-pentol', 'Aconine', 'Aconine', '509-20-6']	499.278132	-1.7873999999999932	both	mcebio	pluskal_mce_1D1_M10_id
MAYJEFRPIKEYBL-OASIGRBWSA-N	MAYJEFRPIKEYBL	CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3cocc3)OC(=O)C3OC321	CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5cocc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12	Obacunone	"['Obacunone', '751-03-1', 'OBACUNON', 'Casimirolide', 'Obacunoic acid, eta-lactone', 'AI3-37934', 'CHEBI:7713', 'Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,11bR,13aS)-', '(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione', ""(1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(furan-3-yl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromene-3,5,9(3aH,4bH,6H)-trione"", 'Tricoccin S3', 'CCRIS 8657', 'MLS002473187', 'Obacunone, analytical standard', 'SCHEMBL564187', 'CHEMBL404140', 'DTXSID20996592', 'HMS2198M14', 'EX-A4868', 'HY-N0428', 'MFCD00075888', 's3784', 'AKOS015897086', 'CCG-269280', 'NCGC00247493-01', 'AC-34270', 'AS-56011', 'SMR001397279', 'CS-0008951', 'C08775', 'A865740', 'Q-100808', 'Q27107562', 'Z3234884793', ""8-(Furan-3-yl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4',5']pyrano[4',3':5,6]naphtho[2,1-c]oxepine-3,10,12(1H,5aH,10aH)-trione"", 'Obacunone', 'Obacunone', '751-03-1']"	454.199153	3.8698900000000025	negative	mcebio	pluskal_mce_1D1_M10_id
JWHYSEDOYMYMNM-QGZVFWFLSA-N	JWHYSEDOYMYMNM	CCOC(COc1ccc(C(F)(F)F)cc1)CSc1cc(C)c(OCC(=O)O)cc1	CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1cc(C)c(OCC(=O)O)cc1	Seladelpar	['Seladelpar', '851528-79-5', 'MBX-8025', 'Seladelpar [INN]', 'Seladelpar [USAN]', 'RWJ-800025', '(R)-2-(4-((2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenoxy)acetic acid', 'CHEMBL230158', '7C00L34NB9', 'MBX 8025', '851528-79-5 (free base)', '(+)-MBX-8025', 'MBX-8025 (Seladelpar)', '((4-(((2R)-2-Ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenyl)oxy)acetic acid', '2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid', 'Acetic acid, (4-(((2R)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenoxy)-', 'Acetic acid, 2-(4-(((2R)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenoxy)-', 'KKB', 'Seladelpar (USAN/INN)', 'Seladelpar [USAN:INN]', 'SELADELPAR [WHO-DD]', 'SCHEMBL392331', 'UNII-7C00L34NB9', 'GTPL11137', 'MBX8025', 'JWHYSEDOYMYMNM-QGZVFWFLSA-N', 'DTXSID001045332', 'BJB52879', 'EX-A1512', 'BDBM50213714', 'AKOS037649258', 'DB12390', 'compound 3r [PMID: 17524639]', 'AC-36246', 'BS-17646', 'HY-19522', 'MBX-8025; RWJ-800025', 'CS-0015622', 'NS00071838', 'C76734', 'D11256', 'A914807', 'Q27268037', '(R)-2-(4-(2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid', '(R)-2-(4-((2-ETHOXY-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)-THIO)-2-METHYLPHENOXY)ACETIC ACID', 'ACETIC ACID, (4-(((2R)-2-ETHOXY-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)THIO)-2-METHYLPHENOXY)- ((4-(((2R)-2-ETHOXY-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)THIO)-2-METHYLPHENYL)OXY)ACETIC ACID', 'Seladelpar sodium salt', 'MBX-8025 sodium salt', 'RWJ-800025 sodium salt', 'HY-19522A', 'CS-0040410', 'MBX-8025 sodium salt; RWJ-800025 sodium salt', 'Seladelpar', 'Seladelpar sodium salt', '851528-79-5']	444.121829	3.911170000000003	negative	mcebio	pluskal_mce_1D1_M10_id
ZAVMPSVOEQNVCP-FWSQOCJKSA-N	ZAVMPSVOEQNVCP	COC(CC1CCC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)O)O1)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=O)C=CC(C)CC1CCC(O)C(OC)C1	CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C/[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](OC)C1	Seco Rapamycin	['Seco Rapamycin', 'Secorapamycin A', 'Sirolimus open ring', 'ZVF9AF2S67', '147438-27-5', 'Secorapamycin A(Seco Rapamycin)', '(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15,19-pentaenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid', 'UNII-ZVF9AF2S67', 'SCHEMBL7709877', 'AKOS040756844', 'HY-19555', 'CS-0015640', '(2E,4R,6E,8R)-1-(2-OXO-2-((2R,3R,6S)-TETRAHYDRO-2-HYDROXY-6-((2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-HYDROXY-22-((1S,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL)-2,13-DIMETHOXY-3,9,11,15,17,21-HEXAMETHYL-12,18-DIOXO-3,5,7,15,19-DOCOSAPENTAEN-1-YL)-3-METHYL-2H-PYRAN-2-YL)ACETYL)-2-PIPERIDINECARBOXYLIC ACID', '2-PIPERIDINECARBOXYLIC ACID, 1-(2-OXO-2-((2R,3R,6S)-TETRAHYDRO-2-HYDROXY-6-((2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-HYDROXY-22-((1S,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL)-2,13-DIMETHOXY-3,9,11,15,17,21-HEXAMETHYL-12,18-DIOXO-3,5,7,15,19-DOCOSAPENTAEN-1-YL)-3-METHYL-2H-PYRAN-2-YL)ACETYL)-, (2E,4R,6E,8R)-', '148554-65-8', 'Seco Rapamycin (sodium salt)', 'seco Rapamycin Sodium Salt', 'Seco Rapamycin Sodium', 'sodium;(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15,19-pentaenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate', 'Secorapamycin A monosodium', 'Secorapamycin', 'YFA55465', 'HY-19555A', 'CS-5489', 'ES-2565', 'Seco rapamycin sodium salt,>85% by hplc', 'F85371', '(19E/Z)-seco Rapamycin Sodium Salt (~80% by HPLC)', 'Seco Rapamycin', 'Seco Rapamycin (sodium salt)', '148554-65-8']	913.555142	6.505900000000007	negative	mcebio	pluskal_mce_1D1_M10_id
UXZFQZANDVDGMM-UHFFFAOYSA-N	UXZFQZANDVDGMM	Oc1c(I)cc(I)c2cccnc12	Oc1c(I)cc(I)c2cccnc12	iodoquinol	['iodoquinol', '83-73-8', 'Diiodohydroxyquinoline', '5,7-diiodoquinolin-8-ol', '5,7-Diiodo-8-hydroxyquinoline', '5,7-Diiodo-8-quinolinol', 'Diiodoquin', 'Diodoquin', 'Yodoxin', 'DIIODOHYDROXYQUIN', 'Lanodoxin', 'Searlequin', 'Zoaquin', 'Ioquin', 'Quinadome', 'Sebaquin', '8-Quinolinol, 5,7-diiodo-', 'Diodohydroxyquin', 'Dijodoxichinoline', 'Enterodiamoebin', 'Diamoebin', 'Dinoleine', 'Diodoquine', 'Diodoxylin', 'Direxiode', 'Disoquin', 'Embequin', 'Enterosept', 'Floraquin', 'Fluoraquin', 'Moebiquin', 'Dyodin', 'Di-quinol', 'Stanquinate', 'Rafamebin', '5,7-Diiodo-oxine', 'Ioquin suspension', 'Dijodoxichinolinum', '8-Hydroxy-5,7-diiodoquinoline', '5,7-Diodo-8-quinolinol', 'Diodoxyquinoleine', 'Diiodoidrossichinolina', 'Panaquin', 'Diiodohidroxiquinoleina', 'Diiodohydroxyquinoleine', 'Diiodohydroxyquinolinum', 'SS 578', 'Enterodiamoebine', 'NSC 8704', 'NSC-8704', '5,7-Diiod-8-chinolinol [IUPAC]', 'Diiodohydroxyquinoline [INN]', 'MLS000069404', 'CHEBI:5950', 'DTXSID6023155', '63W7IE88K8', 'MMV002817', 'SS-578', 'NCGC00018098-04', 'SMR000059090', 'C9H5I2NO', 'Diiodohydroxyquinoline (INN)', 'Iodoquinol [USAN]', 'DTXCID003155', 'Caswell No. 354', 'Iodoquinol;5,7-Diiodo-8-hydroxyquinoline;5,7-Diiodo-8-quinolinol', 'CAS-83-73-8', 'Diiodoidrossichinolina [DCIT]', 'HSDB 3224', 'SR-01000002969', 'Diiodohydroxyquinolinum [INN-Latin]', 'Iodoquinol [USAN:USP]', 'Diiodohydroxyquinoleine [INN-French]', 'EINECS 201-497-9', '5,7-Diiod-8-chinolinol', 'Diiodohidroxiquinoleina [INN-Spanish]', 'EPA Pesticide Chemical Code 024003', 'BRN 0153639', 'Searlewuin', 'Meobiquin', 'UNII-63W7IE88K8', 'AI3-16443', '5,7-Diiodooxine', 'component of Vytone', 'Iodoquinol (USP)', 'Yodoxin (TN)', 'MFCD00006789', 'Spectrum_000943', 'IODOQUINOL [MI]', '8-Quinolinol,7-diiodo-', 'Spectrum2_001041', 'Spectrum3_000470', 'Spectrum4_000020', 'Spectrum5_000872', 'IODOQUINOL [HSDB]', '4,7-Diiodo-8-quinolinol', 'bmse000836', 'EC 201-497-9', 'cid_3728', 'SCHEMBL3460', 'IODOQUINOL [USP-RS]', 'BSPBio_002180', 'CBDivE_011080', 'KBioGR_000399', 'KBioSS_001423', 'ksc-8-193', 'CHEMBL86754', 'DivK1c_000119', 'SPECTRUM1500353', 'SPBio_000962', 'DI-IODOHYDROXY QUINOLINE', '5,7-bis(iodanyl)quinolin-8-ol', 'BDBM66035', 'HMS500F21', 'KBio1_000119', 'KBio2_001423', 'KBio2_003991', 'KBio2_006559', 'KBio3_001400', 'UXZFQZANDVDGMM-UHFFFAOYSA-', 'IODOQUINOL [USP IMPURITY]', 'NSC8704', 'NINDS_000119', 'UXZFQZANDVDGMM-UHFFFAOYSA-N', 'WLN: T66 BNJ GI II JQ', 'HMS1920H05', 'HMS2091N15', 'HMS2230G24', 'HMS3369C20', 'IODOQUINOL [USP MONOGRAPH]', 'KUC105860N', 'Pharmakon1600-01500353', 'HY-B1400', 'Tox21_110823', 'CCG-40132', 'NSC757077', 's4565', 'DIIODOHYDROXYQUINOLINE [MART.]', 'AKOS000120804', 'Tox21_110823_1', '5,7-Diiodo-8-hydroxyquinoline, 97%', 'CS-4910', 'DB09115', 'DIIODOHYDROXYQUINOLINE [WHO-DD]', 'Iodoquinol (5,7-Diiodoquinolin-8-ol)', 'NSC-757077', 'IDI1_000119', 'NCGC00018098-01', 'NCGC00018098-02', 'NCGC00018098-03', 'NCGC00018098-05', 'NCGC00018098-07', 'NCGC00018098-08', 'NCGC00021685-03', 'NCGC00021685-04', 'DS-17759', 'SBI-0051417.P003', 'AM20061527', 'D1736', 'FT-0619847', 'NS00003663', 'EN300-18288', 'C07636', 'D00581', 'F12461', 'AB00052024_12', 'AN-329/13210059', 'Q5276473', 'SR-01000002969-2', 'SR-01000002969-5', 'BRD-K75855670-001-06-8', 'Z57825347', 'F3034-0058', 'Iodoquinol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H', 'STK070581', 'DB-056739', 'Iodoquinol; 5,7-Diiodo-8-hydroxyquinoline; 5,7-Diiodo-8-quinolinol', 'iodoquinol', 'Diiodohydroxyquinoline', '83-73-8']	396.84606	2.25877	positive	mcebio	pluskal_mce_1D1_M10_id
ZZZYHIMVKOHVIH-VILODJCFSA-N	ZZZYHIMVKOHVIH	COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C)C24	COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24	Brusatol	['Brusatol', '14907-98-3', 'Yatansin', '(+)-Brusatol', 'NSC 172924', 'CHEBI:3197', 'CHEMBL459546', 'BRN 1444847', '(1R,2S,3S,3aS,3a1R,4R,6aR,7aR,11aS,11bR)-Methyl 1,2,9-trihydroxy-8,11a-dimethyl-4-((3-methylbut-2-enoyl)oxy)-5,10-dioxo-2,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-1H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-3-carboxylate', 'NSC-172924', '3ATY6SZ64B', 'Methyl 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-', 'SCHEMBL1276480', 'Brusatol, >=95% (HPLC)', 'DTXSID70164163', 'GLXC-16649', 'BCP15272', 'BDBM50535743', 'MFCD01746220', 'AKOS016013415', 'CS-W019658', '(11beta,12alpha,15beta)-13,20-Epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oic acid, methyl ester', '2H-3,11c-beta-(Epoxymethano)phenanthro(10,1-bc)pyran-3-alpha(3a-beta-H)-carboxylic acid, 1,4,5,6a-beta,7,7a-alpha,10,11,11a,11b-alpha-decahydro-8,11a-beta-dimethyl-5,10-dioxo-1-beta,2-alpha,4-beta,9-tetrahydroxy-, methyl ester, 4-(3-methylcrotonate)', 'AS-55977', 'HY-19543', 'Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-', 'C08754', 'Q27105985', 'methyl trihydroxy-dimethyl-(3-methylbut-2-enoyloxy)-dioxo-[?]carboxylate', '(1R,2S,3S,3aS,3a1R,4R,6aR,7aR,11aS,11bR)-Methyl1,2,9-trihydroxy-8,11a-dimethyl-4-((3-methylbut-2-enoyl)oxy)-5,10-dioxo-2,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-1H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-3-carboxylate', '2H-3,11cbeta-(Epoxymethano)phenanthro[10,1-bc]pyran-3alpha(3abetaH)-carboxylic acid, 1,4,5,6abeta,7,7aalpha,10,11,11a,11balpha-decahydro-1beta,2alpha,4beta,9-tetrahydroxy-8,11abeta-dimethyl-5,10-dioxo-, methyl ester, 4-(3-methylcrotonate)', 'Crotonic acid, 3-methyl-, 4-ester with methyl 1,4,5,6abeta,7,7aalpha,10,11,11a,11balpha-decahydro-1beta,2alpha,4beta,9-tetrahydroxy-8,11abeta-dimethyl-5,10-dioxo-2H-3,11cbeta-(epoxymethano)phenanthro[10,1-bc]pyran-3alpha(3abetaH)-carboxylate', 'methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate', 'Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-', 'Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)-', 'Brusatol', 'Brusatol', '14907-98-3']	520.194462	0.5170000000000006	both	mcebio	pluskal_mce_1D1_M11_id
PRIJGYZAOBNIPH-UHFFFAOYSA-N	PRIJGYZAOBNIPH	COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1	COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1	XL-784 (free base)	['XL-784 (free base)', '1224964-36-6', '2-methoxyethyl 4-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-(hydroxycarbamoyl)piperazine-1-carboxylate', 'XL-784 free base', 'SCHEMBL918708', 'EX-A4315', 'AKOS040740582', 'HY-112160', 'CS-0043554', '1356992-21-6', 'XL-784', 'XL-784 (free base)', 'XL-784', '1224964-36-6']	549.07842	1.3409700000000004	both	mcebio	pluskal_mce_1D1_M11_id
LNOBZXNCABUBKK-UHFFFAOYSA-N	LNOBZXNCABUBKK	c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1	c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1	Triphenyltetrazolium	['Triphenyltetrazolium', '902-00-1', '2,3,5-triphenyltetrazol-2-ium', '2,3,5-triphenyltetrazolium', '2,3,5-triphenyl-2H-tetrazol-3-ium', '7OL20RET2I', 'CHEBI:78021', 'GNF-Pf-5041', '2h-tetrazolium, 2,3,5-triphenyl-', 'UNII-7OL20RET2I', 'CBDivE_016098', 'SCHEMBL491438', 'IFLab1_000263', 'CHEMBL1185234', 'DTXSID30861848', 'AKOS001482341', '2,3,5-triphenyl-3H-tetraazol-2-ium', 'CCG-103300', 'IDI1_008482', '2,3,5-Triphenyl-2H-tetrazolium, chloride', 'NS00007572', 'AE-641/01942025', '2,3,5-TRIPHENYL-2H-1,2,3,4-TETRAAZOL-3-IUM', 'InChI=1/C19H15N4/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18/h1-15H/q+', '298-96-4', 'Tetrazolium Red', '2,3,5-Triphenyltetrazolium chloride', 'Red tetrazolium', 'Uroscreen', 'Vitastain', '2,3,5-Triphenyl-2H-tetrazolium chloride', 'Urocheck', 'TRIPHENYLTETRAZOLIUM CHLORIDE', 'Tetrazolium chloride', '2,3,5-triphenyl-2h-tetrazol-3-ium chloride', 'TTC', '2,3,5-triphenyltetrazol-2-ium;chloride', 'MFCD00011963', 'MLS002702520', 'TT', 'CHEBI:78019', 'D25727K0RB', 'NSC-5053', 'PTB', '2,3,5-Triphenyltetrazolium chloride;TPTZ;TTC', 'Tetrzolium chloride', 'Tetrazole Red', 'NSC 5053', '1,3,5-Triphenyltetrazolium chloride', 'EINECS 206-071-6', 'TetrazoliumRed', '1,3,5-Triphenyl-2H-tetrazolium chloride', 'UNII-D25727K0RB', 'AI3-50893', 'Cambridge id 5252916', 'SCHEMBL33487', 'triphenyl tetrazolium chloride', 'CHEMBL401540', 'DTXSID30889340', 'NSC5053', '1,5-Triphenyltetrazolium chloride', '2,5-Triphenyltetrazolium chloride', 'HMS1412L21', 'BCP15017', 'HY-D0714', 'AKOS001445309', '1,5-Triphenyl-2H-tetrazolium chloride', '2,5-Triphenyl-2H-tetrazolium chloride', 'AM84909', 'CS-3521', 'TTC2,3,5-Triphenyltetrazolium chloride', '2H-Tetrazolium,3,5-triphenyl-, chloride', 'AC-37040', 'DS-13606', 'SMR001566133', 'SY061570', 'TRIPHENYLTETRAZOLIUM CHLORIDE [MI]', 'DB-047670', 'FT-0609469', 'T0520', '2,3,5-Triphenyltetrazolium chloride, >=95%', 'EN300-19475', 'F20368', 'T-6940', 'Q415248', 'J-610013', 'J-670027', '2,3,5-Triphenyltetrazolium chloride, >=99.0% (AT)', '2H-Tetrazolium, 2,3,5-triphenyl-, chloride (1:1)', 'Red tetrazolium 2,3,5-Triphenyl tetrazolium chloride', '2,3,5-TRIPHENYL-2H-TETRAZOLIUM CHLORIDE (1:1)', 'triphenyl-3H-1,2lambda5,3,4-tetrazol-2-ylium chloride', 'Z104473956', '2,3,5-Triphenyltetrazolium chloride, JIS special grade, 98.0-102.0%', '2,3,5-Triphenyltetrazolium chloride; TPTZ; TTC', 'Triphenyltetrazolium', 'Tetrazolium Red', '298-96-4']	299.129123	2.45096	positive	mcebio	pluskal_mce_1D1_M11_id
WHSXTWFYRGOBGO-UHFFFAOYSA-N	WHSXTWFYRGOBGO	Cc1c(O)c(C(=O)O)ccc1	Cc1c(O)c(C(=O)O)ccc1	3-Methylsalicylic acid	['3-Methylsalicylic acid', '83-40-9', '2-Hydroxy-3-methylbenzoic acid', 'Hydroxytoluic acid', 'O-CRESOTIC ACID', '2,3-Cresotic acid', 'o-Cresotinic acid', '2-Hydroxy-m-toluic acid', 'Cresotic acid', 'o-Homosalicylic acid', 'Benzoic acid, 2-hydroxy-3-methyl-', '2,3-Cresotinic acid', 'Cresotinic acid', 'Homosalicylic acid', '3-cresotinic acid', '3-Methyl-2-hydroxybenzoic acid', '3-MS', 'Hydroxytoluylsaeure', '3-Methylsalicylsaeure', '3-methyl salicylic acid', 'Acido hidroxitoluico', 'Acide hydroxytoluique', 'Acido ortocresotinico', 'Acidum hydroxytoluicum', '3-Methylsalicylate', '2-Hydroxy-3-methyl-benzoic acid', 'NSC 17561', 'Cresotic acid, o-', 'beta-Cresotinic acid', '3 MS', 'Acido 3-ossi-5-metil-benzoico', '.beta.-Cresotinic acid', 'MFCD00002448', 'NSC-17561', 'ZH3HEY032H', 'CHEMBL448399', 'DTXSID9038686', 'CHEBI:20141', 'NCGC00095792-01', 'Acidum hydroxitoluicum', 'DTXCID7018686', 'CAS-83-40-9', 'Hydroxytoluic acid [INN:BAN]', 'Acido ortocresotinico [Italian]', 'Acide hydroxytoluique [INN-French]', 'Acido hidroxitoluico [INN-Spanish]', 'Acidum hydroxytoluicum [INN-Latin]', 'EINECS 201-473-8', 'UNII-ZH3HEY032H', 'BRN 2086811', 'Acido 3-ossi-5-metil-benzoico [Italian]', 'o-Kresotinsaure', 'beta-cresotinate', 'AI3-15025', '3-Cresotinate', '2-hydroxy-3-methyl benzoic acid', 'hydroxytoluic-acid', '2,3-cresotinate', '2,3-cresotate', '2-hydroxy-m-toluate', '3-Metylsalicylic acid', '3-Methylsalycilic acid', '3-methylsalicyclic acid', 'Spectrum_000437', '3-methyl-salicylic acid', 'SpecPlus_000905', '45848-87-1', 'Spectrum2_000151', 'Spectrum3_000757', 'Spectrum4_000789', 'Spectrum5_000741', 'bmse000620', '2-hydroxy-3-methylbenzoate', '3-methyl-2-hydroxybenzoate', '2-hydroxy-3-methyl-benzoate', 'Oprea1_525952', 'SCHEMBL25756', 'BSPBio_002374', 'KBioGR_001238', 'KBioSS_000917', 'SPECTRUM212064', '4-10-00-00601 (Beilstein Handbook Reference)', 'MLS002207190', '2-Hydroxy-3-methylbenzoicacid', 'DivK1c_007001', 'O-CRESOTIC ACID [MI]', 'SPBio_000282', '3-Methylsalicylic acid, 97%', '2-Hydorxy-3-Methylbenzoic Acid', 'HYDROXYTOLUIC ACID [INN]', 'KBio1_001945', 'KBio2_000917', 'KBio2_003485', 'KBio2_006053', 'KBio3_001594', 'NSC1772', 'HMS3264E18', 'Pharmakon1600-00212064', 'HY-B1399', 'HYDROXYTOLUIC ACID [WHO-DD]', 'NSC-1772', 'NSC17561', 'NSC50796', 'Tox21_111523', 'BDBM50275341', 'CCG-38951', 'NSC-50796', 'NSC755829', 'AKOS000119923', 'Tox21_111523_1', 'AC-7749', 'CS-4909', 'FS-3191', 'NSC-755829', 'NCGC00095792-02', 'NCGC00095792-03', 'SMR000112084', 'SY014329', 'SBI-0052675.P002', 'AM20060736', 'FT-0616181', 'NS00007358', 'EN300-17315', 'D70635', 'AB00053143_02', 'SR-01000872738', 'SR-01000872738-1', 'W-104146', 'BRD-K75608666-001-02-6', 'BRD-K75608666-001-03-4', 'Q27109285', 'Z56917421', 'InChI=1/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11', 'BBL023681', 'STK426344', 'o-Cresotic acid; Hydroxytoluic acid', '3-Methylsalicylic acid', '3-Methylsalicylic acid', '83-40-9']	152.047344	0.8269899999999999	negative	mcebio	pluskal_mce_1D1_M11_id
CZWUESRDTYLNDE-UHFFFAOYSA-N	CZWUESRDTYLNDE	CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)[O-])c2	CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)[O-])c2	943298-08-6	['943298-08-6', 'Cy7', '2-(7-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)hepta-1,3,5-trien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate', 'SCHEMBL19876725', 'EX-A1497', 'HY-D0825', 'AKOS032947730', 'CS-5030', 'LS-15366', 'A859476', 'Sulfo-Cy7-acid', '2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate', 'BCP23981', 'Sulfo-Cyanine7', '943298-08-6', 'CY7', '943298-08-6']	682.238258	5.142140000000005	positive	mcebio	pluskal_mce_1D1_M11_id
QNBLVYVBWDIWDM-BSLJOXIBSA-N	QNBLVYVBWDIWDM	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(=O)C(C)(O)C2C1	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](O)(CO)[C@H]2CC(=O)[C@@](C)(O)[C@@H]2C1	Atractyloside A	['Atractyloside A', '126054-77-1', '(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one', 'AtractylosideA', 'CHEBI:138832', 'DTXSID901347606', 'HY-N0237', 'AKOS030526368', '2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-, (1S,3aS,4R,7R,8aR)-', 'AC-34082', 'BS-14865', 'C17858', 'Q-100113', '(1S,3aS,4R,7R,8aR)-1,4-Dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)octahydroazulen-2(1H)-one', 'MFCD16621069', '2-[(3S,3aR,5R,8R,8aS)-3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2- oxodecahydro-5-azulenyl]-2-propanyl -D-glucopyranoside', 'Atractyloside A', 'Atractyloside A', '126054-77-1']	448.230847	-1.9387999999999967	negative	mcebio	pluskal_mce_1D1_M11_id
WMZTYIRRBCGARG-VIFPVBQESA-N	WMZTYIRRBCGARG	NC(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O	N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O	7300-59-6	"['7300-59-6', '(S)-2-Amino-5-((4-nitrophenyl)amino)-5-oxopentanoic acid', 'N-(4-Nitrophenyl)-L-glutamine', 'L-Glutamine, N-(4-nitrophenyl)-', 'H-Glu(pNA)-OH', 'L-gamma-Glutamyl-p-nitroanilide', '(2S)-2-amino-5-(4-nitroanilino)-5-oxopentanoic acid', ""L-2-Amino-4'-nitroglutaranilic acid"", 'N5-(4-Nitrophenyl)-L-glutamine', '81SZ84NXWS', 'CHEMBL6251', 'L-.gamma.-Glutamyl-p-nitroanilide', 'L-|A-Glutamyl-p-nitroanilide Monohydrate', 'gamma-glutamyl-p-nitroanilide', 'gamma-glutamyl-p-nitroaniline', 'GPNA', 'gamma-Glutamine-4-nitroanilide', 'EINECS 230-748-5', 'UNII-81SZ84NXWS', 'CCRIS 8420', 'C11H13N3O5', 'L-.GAMMA.GLU-NAN', 'SCHEMBL465891', 'DTXSID9045057', 'L-.gamma.-Glutyl-p-nitroanilide', 'L-Glutamine,N-(4-nitrophenyl)-', 'WMZTYIRRBCGARG-VIFPVBQESA-N', '(S)-2-Amino-5-((4-nitrophenyl)-amino)-5-oxopentanoic acid', '.gamma.-L-Glutamyl-p-nitroanilide', '60133-17-7', 'HY-W011391A', 'L-Glutamic acid-5(4-nitroanilide)', '.gamma.-L-Glutamyl-4-nitro anilide', 'Nomega-(4-Nitrophenyl)-L-glutamine', 'BDBM50088537', 'L-Glutamic acid gamma-p-nitroanilide', 'MFCD00036218', 'AKOS016843231', '.GAMMA.-GLUTAMYL-P-NITROANILIDE', '5-(4-Nitroanilino)-5-oxonorvaline #', 'FD21468', 'L-Glutamic acid gamma-(4-nitroanilide)', 'AS-49082', 'L-Glutamic acid gamma -(4-nitroanilide)', 'L-Gamma-Glutamyl-p-nitroanilide Monohydrat', 'J154.147A', 'CS-0133138', 'G0065', 'L-GLUTAMIC ACID .GAMMA.-P-NITROANILIDE', ""GLUTARANILIC ACID, 2-AMINO-4'-NITRO-, L-"", 'Q27088423', '(S)-2-amino-5-(4-nitrophenylamino)-5-oxopentanoic acid', '(3-carbamoyl-1-carboxy-propyl)-(4-nitrophenyl)azanium chloride', '(2S)-2-AMINO-5-((4-NITROPHENYL)AMINO)-5-OXOPENTANOIC ACID', 'gamma-L-Glutamyl-4-nitroanilide, 95% (H-L-Gln(Ph(4-NO2))-OH)', 'L-Glutamic acid gamma-(4-nitroanilide), gamma-glutamyl transpeptidase substrate', 'gamma-L-Glutamyl-4-nitroanilide, 98+% (H-L-Gln(Ph(4-NO2))-OH)', '67953-08-6', 'GPNA (hydrochloride)', 'N5-(4-Nitrophenyl)-L-glutamine hydrochloride', '7FHH4FVM3N', 'N-(4-Nitrophenyl)-L-glutamine monohydrochloride', 'DTXSID7044714', 'L-gamma-Glutamyl-p-nitroanilide hydrochloride', 'L-Glutamic acid gamma-(p-nitroanilide), HCl', 'L-g-glutamyl-p-nitroanilide hydrochloride', '(S)-2-Amino-5-((4-nitrophenyl)amino)-5-oxopentanoic acid hydrochloride', 'L-gamma-Glutamyl 4-nitroanilide hydrochloride', 'L-Glutamic acid gamma-(p-nitroanilide) hydrochloride', 'N2-(4-Nitrophenyl)-L-glutamine hydrochloride(1:1)', 'UNII-7FHH4FVM3N', 'GPNA hydrochloride', ""L-2-Amino-4'-nitroglutaranilic acid hydrochloride"", 'EINECS 267-944-5', 'L-Glutamyl-p-nitroanilide, hydrochloride', 'L-Glutamic acid g-(p-nitroanilide) hydrochloride', 'C11H14ClN3O5', '(2S)-2-amino-5-(4-nitroanilino)-5-oxopentanoic acid;hydrochloride', 'SCHEMBL10950909', 'DTXCID801333624', 'gamma-L-Glutamyl-p-nitroanilide HCl', 'Tox21_302239', 'MFCD00039054', 's6670', 'GPNA (L-|A-Glutamyl-p-nitroanilide)', 'CS-W012107', 'HY-W011391', 'L-.GAMMA-GLUTAMYL-P-NITROANILIDE', 'NCGC00256190-01', 't-L-Glutamyl-4-nitroanilide hydrochloride', 'CAS-67953-08-6', 'D70312', 'G-3930', 'N-(4-NITROPHENYL)-L-GLUTAMINE HYDROCHLORIDE', 'Q27268199', 'L-Glutamic acid gamma-(4-nitroanilide) monohydrochloride', 'L-GLUTAMIC ACID .GAMMA.-(P-NITROANILIDE) HYDROCHLORIDE', '(S)-2-amino-5-(4-nitrophenylamino)-5-oxopentanoic acid hydrochloride', '(2S)-2-AMINO-5-((4-NITROPHENYL)AMINO)-5-OXOPENTANOIC ACID HYDROCHLORIDE', '(2S)-2-AMINO-5-KETO-5-((4-NITROPHENYL)AMINO)VALERIC ACID HYDROCHLORIDE', 'L-Glutamic acid gamma-(p-nitroanilide) hydrochloride (H-L-Gln(Ph(4-NO2))-OH.HCl)', '7300-59-6', 'GPNA (hydrochloride)', '67953-08-6']"	267.085521	-0.0358200000000004	both	mcebio	pluskal_mce_1D1_M11_id
DHJFFLKPAYHPHU-BYNIDDHOSA-N	DHJFFLKPAYHPHU	O=C(O)C1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O	18656-89-8	['18656-89-8', '5-bromo-4-chloro-3-indolyl beta-d-glucuronide', '5-BROMO-4-CHLORO-3-INDOLYL-beta-D-GLUCURONIDE', 'SCHEMBL55698', 'CHEBI:75510', 'DTXSID10940105', '(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid', 'PD155990', '5-bromo-4-chloroindoxyl beta-D-glucuronide', 'Q27145362', '5-bromo-4-chloro-3-indolyl beta-d-glucopyranosiduronic acid', '5-bromo-4-chloro-1H-indol-3-yl beta-D-glucopyranosiduronic acid', 'MFCD00040634', '5-Bromo-4-chloro-3-indoxyl-glucuronide', 'X-GlcA,5-Bromo-4-Chloro-3-indolyl-?-D-glucuronic acid', '18656-96-7', 'X-Gluc (Dicyclohexylamine)', 'X-GlucDicyclohexylamine', 'X-BETA-D-GLUCOSIDE', 'AT27837', 'HY-15935', 'MS-30650', '(X-GLUC)5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt', '18656-89-8', 'X-Gluc (Dicyclohexylamine)', '18656-96-7']	420.956392	-0.0360300000000002	negative	mcebio	pluskal_mce_1D1_M11_id
AJKIRUJIDFJUKJ-UHFFFAOYSA-N	AJKIRUJIDFJUKJ	O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1	O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1	TAUROLIDINE	"['TAUROLIDINE', '19388-87-5', 'Taurolidin', 'Taurolin', 'Cyclo-taurolidine', '4-[(1,1-dioxo-1,2,4-thiadiazinan-4-yl)methyl]-1,2,4-thiadiazinane 1,1-dioxide', '(cyclo)-taurolidine', ""4,4'-methylenebis(1,2,4-thiadiazinane 1,1-dioxide)"", '8OBZ1M4V3V', 'Tauroline', ""4,4'-Methylenebis(tetrahydro-1,2,4-thiadiazine 1,1-dioxide)"", 'Taurolidine (INN)', 'W-3100M', 'TAUROLIDINE [INN]', 'Taurolidina', 'Taurolidinum', 'Taurolidinum [INN-Latin]', 'Taurolidina [INN-Spanish]', 'Taurolidine [INN:BAN]', 'EINECS 243-016-5', 'UNII-8OBZ1M4V3V', 'TAUROLIDINE [MI]', 'TAUROLIDINE [MART.]', 'SCHEMBL65313', 'TAUROLIDINE [WHO-DD]', 'CHEMBL2105420', 'GTPL13030', 'DTXSID00173001', 'AJKIRUJIDFJUKJ-UHFFFAOYSA-N', 'CHEBI:135173', 'Defencath (taurolidine + heparin)', 'AMY28822', 'MFCD00865076', 's4885', 'Taurolidine, >97% (NMR), powder', 'DEFENCATH COMPONENT TAUROLIDINE', 'TAUROLOCK COMPONENT TAUROLIDINE', ""2H-1,2,4-Thiadiazine, 4,4'-methylenebis[tetrahydro-, 1,1,1',1'-tetraoxide"", 'AKOS015896472', 'AC-1423', 'CCG-267310', 'CS-W012238', 'DB12473', 'HY-W011522', 'LS-13376', 'FT-0617113', 'NS00005236', 'T3980', 'D07146', 'D78247', 'A813672', 'EN300-18563487', 'SR-01000872621', 'Q3981568', 'SR-01000872621-2', 'W-107711', ""4,4'-Methylenebis(1,2,4-thiadiazinane) 1,1,1',1'-tetraoxide"", ""4,4'-METHYLENE-BIS(TETRAHYDRO-1,2,4-THIADIAZINE-1,1-DIOXIDE)"", '4-[(1,1-Dioxido-1,2,4-thiadiazinan-4-yl)methyl]-1,2,4-thiadiazinane 1,1-dioxide #', '4-[(1,1-dioxo-1lambda6,2,4-thiadiazinan-4-yl)methyl]-1lambda6,2,4-thiadiazinane-1,1-dione', 'TAUROLIDINE', 'Taurolidine', '19388-87-5']"	284.061297	-2.6710999999999965	missing	mcebio	pluskal_mce_1D1_M11_id
UOMKBIIXHQIERR-UHFFFAOYSA-N	UOMKBIIXHQIERR	O=C(O)Cn1c2ccccc2c(=O)c2ccccc21	O=C(O)Cn1c2ccccc2c(=O)c2ccccc21	Cridanimod	['Cridanimod', '38609-97-1', '9-Oxo-10(9H)-acridineacetic acid', '2-(9-oxoacridin-10(9H)-yl)acetic acid', '10-Carboxymethyl-9-acridanone', '10(9H)-ACRIDINEACETIC ACID, 9-OXO-', '(9-oxoacridin-10(9H)-yl)acetic acid', 'Cridanimod [INN]', 'N-(Carboxymethyl)acridone', '2-(9-oxoacridin-10-yl)acetic acid', 'Cycloferon', '(9-Oxo-9H-acridin-10-yl)-acetic acid', '9-Oxo-10-acridanacetic acid', 'BRN 0227508', 'MFCD00157050', 'X91E9EME19', 'DTXSID6046557', '38609-97-1 (free acid)', 'Cridanimod (INN)', '(9-Oxo-10(9H)-acridinyl)acetic acid', 'NCGC00166207-01', 'DTXCID4026557', 'Cyclopheron', 'XBIO-101', '10-Carboxymeth-9-acridanone', 'SMR000674610', 'CAS-38609-97-1', 'UNII-X91E9EME19', 'SR-01000388228', '(9-Oxo-9 H -acridin-10-yl)-acetic acid', '(9,10-Dihydro-9-oxo-10-acridinyl)acetic acid', 'CRIDANIMOD [WHO-DD]', 'CBDivE_005011', '5-21-09-00011 (Beilstein Handbook Reference)', 'MLS001074323', 'MLS001331725', '9-oxoacridine-10-acetic acid', '10-CMA', 'SCHEMBL3372087', 'CHEMBL1569545', 'CHEBI:136036', 'UOMKBIIXHQIERR-UHFFFAOYSA-N', 'HMS2231F17', 'HMS3371A18', '2-(9-oxoacridin-10-yl)aceticacid', 'BCP25847', 'Tox21_112348', '2-(9-oxo-10-acridinyl)acetic acid', 'BDBM50511089', '?9-Oxo-10(9H)-acridineacetic acid', '10-(Carboxymethyl)-9(10H)acridone', 'AKOS000104253', 'Tox21_112348_1', '10-(Carboxymethyl)-9(10H)-acridone', 'CS-W012606', 'DB13674', 'DS-8988', 'HY-W011890', '10-(CARBOXYMETHYL)-9-ACRIDINONE', 'NCGC00166207-02', '(9-Oxo-10(9H)-acridinyl)acetic acid #', 'Acetic acid, 9(10H)-oxo-10-acridinyl-', '9,10-dihydro-9-oxo-10-acridineacetic acid', 'FT-0653988', 'O0432', 'EN300-26357', '2-(9-oxidanylideneacridin-10-yl)ethanoic acid', 'D10507', 'D83246', 'AB00275817-07', '10-Carboxymethyl-10H-acridine-9-one sodium salt', '2-[9-OXO-10(9H)-ACRIDINYL]ACETIC ACID', 'A824203', 'A869334', 'SR-01000388228-1', 'BRD-K97939847-001-08-8', 'Q27293702', 'Z57473348', '2-(9-OXO-9,10-DIHYDROACRIDIN-10-YL)ACETIC ACID', '9-Oxo-10(9H)-acridineacetic acid, for HPLC derivatization, >=99.0% (T)', '10-carboxymethyl-9-acridanone;10-CMA;XBIO-101;9-Oxo-10(9H)-acridineacetic acid', '1K5', '58880-43-6', 'Cridanimod sodium salt', 'n-acridone acetic acid', 'acridin-9(10h)-one-n-acetic acid', 'ALBB-025036', 'BBL012328', 'STK044224', '(9-oxo-9 h-acridin-10-yl)-acetic acid', 'DB-027901', 'Cridanimod', 'Cridanimod', '38609-97-1']	253.073893	2.28235	both	mcebio	pluskal_mce_1D1_M11_id
XGVJWXAYKUHDOO-DANNLKNASA-N	XGVJWXAYKUHDOO	OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5	O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4	lycorine	['lycorine', '476-28-8', 'Amarylline', 'Galanthidine', 'Narcissine', 'Licorine', '(-)-Lycorine', 'NSC401360', 'NSC683873', 'CHEBI:6601', 'CHEMBL400092', 'I9Q105R5BU', 'GNF-PF-4974', 'NSC 401360', 'Lycoran-1-alpha,2-beta-diol, 3,3-alpha-didehydro-', 'NSC-401360', 'NSC-683873', '(1S,2S,3a1S,12bS)-2,3a1,4,5,7,12b-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol', '9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol', 'Galanthan-1,2-diol, 3,12-didehydro-9,10-(methylenebis(oxy))-, (1-alpha,2-beta)-', '(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol', '(1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol', 'MFCD00243111', 'EINECS 207-503-6', 'UNII-I9Q105R5BU', '3,3a-Didehydrolycoran-1alpha,2beta-diol', 'Likorin', '(1S,2S,12BS,12CS)-2,4,5,7,12B,12C-HEXAHYDRO-1H-(1,3)DIOXOLO(4,5-J)PYRROLO(3,2,1-DE)PHENANTHRIDINE-1,2-DIOL', '3,2.beta.-diol', 'Lycoran-1.alpha.,2.beta.-diol, 3,3a-didehydro-', 'LYCORINE [MI]', 'Lycoran-1alpha,2beta-diol, 3,3a-didehydro-', 'BSPBio_001302', 'KBioGR_000022', 'KBioSS_000022', 'SCHEMBL626071', 'BCBcMAP01_000100', 'KBio2_000022', 'KBio2_002590', 'KBio2_005158', 'KBio3_000043', 'KBio3_000044', 'DTXSID60197208', 'Bio2_000022', 'Bio2_000502', 'HMS1361B04', 'HMS1791B04', 'HMS1989B04', 'HMS3402B04', 'HMS3885I12', 'HY-N0288', 'BDBM50221066', 'MFCD00221746', 'NSC781764', 's3903', 'Lycoran-1.alpha., 3,3a-didehydro-', 'AKOS000278045', 'CCG-208232', 'NSC-781764', 'IDI1_033772', 'QTL1_000052', 'SMP1_000184', 'NCGC00163413-01', 'NCGC00163413-02', 'NCGC00163413-03', 'NCGC00163413-07', '1ST40280', 'MS-24104', 'NCI60_003767', 'CS-0008781', 'NS00031710', 'C08532', 'Q420314', 'BRD-K64909280-001-02-7', '3,12-[methylenebis(oxy)]-galanthan-1.alpha.,2.beta.-diol', 'Galanthan-1, 3,12-didehydro-9,10-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-', 'Galanthan-1, 3,4-didehydro-11,12-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-', '(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.0?,??.0?,?.0??,??]nonadeca-2,4(8),9,15-tetraene-17,18-diol', '1H-[1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, 2,4,5,7,12b,12c-hexahydro-, (1S,2S,12bS,12cS)-', '2,4,5,7,12b,12c-Hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, (1S,2S,12bS, 12cS)-', '2,5,7,12b,12c-Hexahydro-1H-[1,3]-dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol', '3KD', 'Lycorine hydrochloride', 'lycorine', 'Lycorine', '476-28-8']	287.115758	-0.2856400000000001	positive	mcebio	pluskal_mce_1D1_M12_id
SSMSBSWKLKKXGG-UHFFFAOYSA-N	SSMSBSWKLKKXGG	CC(C)NCC(O)c1ccccc1Cl	CC(C)NCC(O)c1ccccc1Cl	CLORPRENALINE	['CLORPRENALINE', '3811-25-4', 'Clorprenalina', '1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol', 'Clorprenaline-D7', '3W4327W76O', '1-(2-CHLOROPHENYL)-2-[(PROPAN-2-YL)AMINO]ETHAN-1-OL', 'Benzenemethanol, 2-chloro-.alpha.-[[(1-methylethyl)amino]methyl]-', 'Clorprenalinum', 'Isoprophenamin', 'NCGC00167538-01', 'Clorprenaline [INN:BAN]', 'Clorprenalinum [INN-Latin]', 'Clorprenalina [INN-Spanish]', '1-(2-Chlorophenyl)-2-isopropylaminoethanol', 'UNII-3W4327W76O', 'Clorprenaline,(S)', 'EINECS 223-291-8', '1-(2-Chlorophenyl)-2-(isopropylamino)ethanol', '1-(2-Chlorphenyl)-2-isopropylaminoethanol', '1-(o-Chlorophenyl)-2-isopropylaminoethanol', 'IRGANOX565', 'CLORPRENALINE [MI]', 'CLORPRENALINE [INN]', 'Isoprophenamineisoprofenamine', 'L 20025', 'SCHEMBL250611', 'CLORPRENALINE [WHO-DD]', '1-(2-CHLOROPHENYL)-2-PROPAN-2-YLAMINO-ETHANOL', 'CHEMBL1902627', 'DTXSID3048316', 'CHEBI:146226', 'SSMSBSWKLKKXGG-UHFFFAOYSA-N', 'AMY11139', '1ST1313D7', 'AKOS010125624', 'AB07467', 'HY-134577', 'Clorprenaline 100 microg/mL in Acetonitrile', 'CS-0145577', 'FT-0635025', 'NS00009158', 'C90468', '1-(2-Chlorophenyl)-2-(isopropylamino)ethanol #', 'AB01565769_02', 'EN300-6472709', 'Clorprenaline, VETRANAL(TM), analytical standard', 'BRD-A29281099-001-01-0', 'o-Chloro-alpha-((isopropylamino)methyl)benzyl alcohol', 'Q27258116', 'o-Chloro-.alpha.-[(isopropylamino)methyl]benzyl alcohol', 'Z666296432', 'ORTHO-CHLORO-.ALPHA.((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL', 'BENZENEMETHANOL, 2-CHLORO-.ALPHA.-(((1-METHYLETHYL)AMINO)METHYL)', 'InChI=1/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H', '6933-90-0', 'Clorprenaline hydrochloride', '1-(2-Chlorophenyl)-2-(isopropylamino)ethanol hydrochloride', 'Clorprenaline HCl', 'USAF EL-50', 'Clorprenaline hydrochloride anhydrous', 'NSC 334693', '1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride', 'H34A8V28IT', 'DTXSID5046699', 'N-Isopropyl-2-hydroxy-2-(o-chlorophenyl)ethylamine hydrochloride', 'NSC-334693', '1-(2-CHLOROPHENYL)-2-(ISOPROPYLAMINO)ETHANOL HCL', 'Isoprophenamine', '1-(2-chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol hydrochloride', 'DTXCID3026699', 'Isoprophenamine (VAN)', 'Isoprophenamine hydrochloride', 'CAS-6933-90-0', 'EINECS 230-058-4', 'UNII-H34A8V28IT', 'Clorprenaline, HCl', '(+-)-1-o-Chlorophenyl-2-isopropylaminoethanol hydrochloride', 'clorprenaline-hydrochloride', 'Benzenemethanol, 2-chloro-alpha-(((1-methylethyl)amino)methyl)-, hydrochloride', 'MLS004774039', 'SCHEMBL406791', 'CHEMBL2106149', 'WLN: GR BYQ1MY1&1 &GH', 'BCP10537', 'HY-B1347', 'Tox21_112535', '2-Chloro-alpha-((isopropylamino)methyl)benzyl alcohol hydrochloride', 'MFCD00210837', 'NSC334693', 's4135', 'AKOS015963274', 'Benzyl alcohol, o-chloro-alpha-((isopropylamino)methyl)-, hydrochloride', 'Tox21_112535_1', 'CCG-266960', 'CS-8016', 'DS-1895', 'CLORPRENALINE HYDROCHLORIDE [JAN]', 'NCGC00167538-02', 'AC-28135', 'BC164327', 'SMR003500710', 'ANHYDROUS CLORPRENALINE HYDROCHLORIDE', 'FT-0698852', 'SW219362-1', 'A866858', 'ANHYDROUS CLORPRENALINE HYDROCHLORIDE [MART.]', 'W-104637', 'Q27279584', 'Clorprenaline hydrochloride 100 microg/mL in Acetonitrile', '1-(2-Chlorophenyl)-2-(isopropylamino)-ethanol hydrochloride', '1-(2-chlorophenyl)-2-(isopropylamino)ethan-1-ol hydrochloride', 'O-CHLORO-.ALPHA.((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL HYDROCHLORIDE', 'BENZENEMETHANOL, 2-CHLORO-.ALPHA.-(((1-METHYLETHYL)AMINO)METHYL)-, HYDROCHLORIDE', 'CLORPRENALINE', 'Clorprenaline hydrochloride', '6933-90-0']	213.092042	2.3166900000000004	positive	mcebio	pluskal_mce_1D1_M12_id
IXVMHGVQKLDRKH-KNBKMWSGSA-N	IXVMHGVQKLDRKH	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	Brassinolide	['Brassinolide', '72962-43-7', '24-Epibrassinolide', 'Brassinolide >90%', 'Brassin lactone', 'Y9IQ1L53OX', '2alpha,3alpha,22alpha,23alpha-Tetrahydroxy-24alpha-methyl-B-homo-7-oxa-5alpha-cholestan-6-one', '6H-Benz(c)indeno(5,4-e)oxepin-6-one, 1-((1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-', 'B-Homo-7-oxaergostan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R,24S)-', '2alpha,3alpha,22R,23R-tetrahydroxy-6,7-seco-5-campestano-6,7-lactone', 'UNII-Y9IQ1L53OX', 'NSC 325306', 'NSC-325306', '(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one', 'a,12aalpha]]-', 'BRASSINOLIDE [MI]', 'SCHEMBL119753', 'DTXSID0039699', 'CHEBI:28277', 'AMY28782', 'HY-N0273', 'LMST01140001', 'MFCD00792745', 's3882', 'AKOS030526175', 'CCG-269555', 'CS-1486', '1ST000975', 'NS00122413', 'C08814', 'Q4957954', '(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone', '(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-campestan-6-one', '(2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22,23-Tetrahydroxy-B-homo-7-oxaergostan-6-one', '22R,23R,24R-2alpha,3alpha,22,23-Tetrahydroxy-B-homo-7-oxa-5alpha-ergostan-6-one', '2alpha,3alpha,22,23-tetrahydroxy-24-methyl-B-homo-7-oxa-5alpha-cholestan-6-one', '(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one', '(2.ALPHA.,3.ALPHA.,5.ALPHA.,22R,23R,24S)-2,3,22,23-TETRAHYDROXY-B-HOMO-7-OXAERGOSTAN-6-ONE', '(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one', '3H-benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,9a-dimethyl-, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-', '6H-BENZ(C)INDENO(5,4-E)OXEPIN-6-ONE, 1-(2,3-DIHYDROXY-1,4,5-TRIMETHYLHEXYL)HEXADECAHYDRO-8,9-DIHYDROXY-10A,12A-DIMETHYL-, (1R-(1.ALPHA.(1S*,2R*,3R*,4S*),3A.BETA.,3B.ALPHA.,6A.BETA.,8.BETA.,9.BETA.,10A.ALPHA.,10B.BETA.,12A.ALPHA.))-', '6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-(2,3-dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, [1R-[1alpha(1S*,2R*,3R*,4S*),3abeta,3balpha,6abeta,8beta,9beta,10aalpha,10bbet', '6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)- (9CI)', 'Brassinolide', 'Brassinolide', '72962-43-7']	480.345089	3.390000000000001	both	mcebio	pluskal_mce_1D1_M12_id
IWQURBSTAIRNAE-BARDWOONSA-N	IWQURBSTAIRNAE	CC(C)C1=CC2C(CCC2(C)O)C(C)(O)CC1	CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)[C@](C)(O)CC1	Alismoxide	['Alismoxide', '87701-68-6', '(+)-Alismoxide', '(1S,3aR,4R,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol', '(1S,3aR,4R,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-1,4-diol', 'CHEMBL2386511', 'HY-N0426', 'MFCD13195570', 'AKOS030632801', 'CS-3653', 'AC-34275', 'AS-56209', 'Nephalbidol', '593261-05-3', 'Alismoxide', 'Alismoxide', '87701-68-6']	238.19328	2.8908000000000014	missing	mcebio	pluskal_mce_1D1_M12_id
LILIWWFBJKBUCO-UHFFFAOYSA-N	LILIWWFBJKBUCO	Cc1cc(OCCn2cc(C(=O)O)c3ccccc32)c(C)cc1	Cc1cc(OCCn2cc(C(=O)O)c3ccccc32)c(C)cc1	ML-098	['ML-098', '878978-76-8', 'ML098', '1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid', '1-(2-(2,5-dimethylphenoxy)ethyl)-1H-indole-3-carboxylic acid', '1-[2-(2,5-dimethylphenoxy)ethyl]-1H-indole-3-carboxylic acid', '1-[2-(2,5-dimethylphenoxy)ethyl]-3-indolecarboxylic acid', 'CID-7345532', 'UNM-0000305818', 'MLS000689786', 'CHEMBL1585419', 'BDBM43241', 'CHEBI:93345', 'cid_7345532', 'HMS2630K04', 'BCP17208', 'EX-A4303', 'ML 098', 'AKOS001732576', 'CS-6267', 'NCGC00388035-03', 'AC-35589', 'AS-16672', 'HY-19800', 'SMR000313390', 'F85519', 'A903620', 'Q27165055', 'STK213615', 'CID-7345532;CID 7345532;CID7345532;ML 098;ML098', 'ML-098', 'ML-098', '878978-76-8']	309.136493	2.980380000000001	positive	mcebio	pluskal_mce_1D1_M12_id
UQTPDWDAYHAZNT-AWEZNQCLSA-N	UQTPDWDAYHAZNT	CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1	C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1	ilginatinib	"['ilginatinib', 'NS-018', '1239358-86-1', '56R994WX4L', 'UNII-56R994WX4L', 'CHEMBL4303389', '6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine', ""(S)-N-(1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N'-(pyrazin-2-yl)pyridine-2,6-diamine"", '2,6-Pyridinediamine, N2-((1S)-1-(4-fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-', '(S)-N2-(1-(4-fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine', '(S)-N2-[1-(4-fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine', 'ILGINATINIB [INN]', 'GTPL7839', 'SCHEMBL14954406', 'UQTPDWDAYHAZNT-AWEZNQCLSA-N', 'DTXSID201115696', 'NS018', 'BDBM50595922', 'HY-19631A', 'NS-018NS-018', 'AKOS030526348', 'CS-5358', 'DB12784', 'MS-26478', 'NS00072915', 'F85341', 'A922051', 'Q27088043', '(S)-N2-[1-(4-fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2yl)pyridine-2,6-diamine', '-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine', '1526932-96-6', 'N2-[(1S)-1-(4-Fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine', 'N2-[(1S)-1-(4-Fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-2,6-pyridinediamine', 's59', '1239358-85-0', 'Ilginatinib hydrochloride', 'NS-018 hydrochloride', 'NS-018 (hydrochloride)', '6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine;hydrochloride', 'Ilginatinib HCl', 'SCHEMBL14954439', 'HY-19631B', 'CS-5357', 'MS-27507', 'NS-018 hydrochlorideNS-018 hydrochloride', 'F85340', 'A927578', 'ilginatinib', 'Ilginatinib hydrochloride', '1239358-85-0']"	389.176422	2.751340000000001	both	mcebio	pluskal_mce_1D1_M12_id
JFIFBWVNHLXJFY-UHFFFAOYSA-N	JFIFBWVNHLXJFY	C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1	C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1	K-Ras(G12C) inhibitor 12	['K-Ras(G12C) inhibitor 12', '1469337-95-8', '1-(4-(2-((4-Chloro-2-hydroxy-5-iodophenyl)amino)acetyl)piperazin-1-yl)prop-2-en-1-one', '1-(4-(2-(4-chloro-2-hydroxy-5-iodophenylamino)acetyl)piperazin-1-yl)prop-2-en-1-one', 'VC-7958', 'CHEMBL4293433', '1-(4-(2-(4-Chloro-2-hydroxy-5-iodophenylamino)-acetyl)piperazin-1-yl)prop-2-en-1-one', '1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one', '2-Propen-1-one, 1-[4-[2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl]-1-piperazinyl]-', '1-(4-{2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl}piperazin-1-yl)prop-2-en-1-one', 'K-Ras(G12C)-inhibitor-12', 'GTPL8020', 'SCHEMBL15337917', 'BCP23940', 'EX-A4192', 'BDBM50549221', 's7331', 'AKOS024258726', 'AB90801', 'CCG-269229', 'CS-5104', 'NCGC00386405-01', 'HY-18707', 'F85297', 'MDK-7958; MDK7958; MDK 7958', 'A899270', 'A14227', 'K-Ras(G12C) inhibitor 12', 'K-Ras(G12C) inhibitor 12', '1469337-95-8']	449.000317	1.0758799999999995	both	mcebio	pluskal_mce_1D1_M12_id
GTTDVYCKFQYVNN-UHFFFAOYSA-N	GTTDVYCKFQYVNN	NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1	NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1	KJ Pyr 9	['KJ Pyr 9', '581073-80-5', 'KJ-Pyr-9', '4-[2-(2-Furanyl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide', 'CHEMBL4238599', '4-(2-(Furan-2-yl)-6-(4-nitrophenyl)pyridin-4-yl)benzamide', '4-[2-(FURAN-2-YL)-6-(4-NITROPHENYL)PYRIDIN-4-YL]BENZAMIDE', 'SCHEMBL16792502', 'BDBM50463126', 'AKOS025293493', 'AKOS040741916', 'CS-5459', 'HY-19735', 'MS-26350', 'EN300-203116', 'F81785', 'A915298', 'A16324', 'KJ Pyr 9', 'KJ Pyr 9', '581073-80-5']	385.106256	3.1073200000000014	both	mcebio	pluskal_mce_1D1_M12_id
IDVQGNMSSHPZSJ-UHFFFAOYSA-N	IDVQGNMSSHPZSJ	CSc1nc2nnc([N+](=O)[O-])c(=O)n2[nH]1	CSc1nc2nnc([N+](=O)[O-])c(=O)n2[nH]1	Riamilovir	['Riamilovir', 'Triazavirin', '123606-06-4', '7-(Methylthio)-3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4(6H)-one', 'Riamilovir [INN]', 'F2HTG1MH2D', '4(1H)-one', '7-methylsulfanyl-3-nitro-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one', '[1,2,4]Triazolo[5,1-c][1,2,4]triazin-4(6H)-one, 7-(methylthio)-3-nitro-', '7-(methylsulfanyl)-3-nitro[1,2,4]triazolo[5,1-c][1,2,4]triazin-', '(1,2,4)Triazolo(5,1-C)(1,2,4)triazin-4(6H)-one, 7-(methylthio)-3-nitro', '7-(Methylthio)-3-nitro(1,2,4)triazolo(5,1-C)(1,2,4)triazin-4(6H)-one', 'Riamilovir  [INN]', 'Triazavirin [WHO-DD]', 'UNII-F2HTG1MH2D', 'RIAMILOVIR [WHO-DD]', 'Oprea1_193144', 'Oprea1_478576', 'CHEMBL1618116', 'SCHEMBL18199177', 'GTPL11996', 'DTXSID40389402', 'AKOS000637364', 'DB15622', 'TS-09905', 'F81714', 'Q4462924', 'C5H4N6O3S', 'STL363196', '7-(Methylthio)-3-nitro[1,2,4]triazolo[5,1-c][1,2,4]triazine-4(6H)-one', '7-(methylsulfanyl)-3-nitro[1,2,4]triazolo[5,1-c][1,2,4]triazin-4(1H)-one', '928659-17-0', 'Riamilovir', 'Triazavirin', '928659-17-0']	228.006559	-0.3602400000000003	negative	mcebio	pluskal_mce_1D1_M12_id
UHXFWAHRAMUDLJ-UHFFFAOYSA-N	UHXFWAHRAMUDLJ	CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C	CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C	BRD7116	"['BRD7116', '329059-55-4', 'BRD 7116', 'BRD-7116', '2,2,3,3-tetramethyl-N-[4-[4-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]phenyl]sulfonylphenyl]cyclopropane-1-carboxamide', 'BRD7716', ""N,N'-(Sulfonyldi-4,1-phenylene)bis[2,2,3,3-tetramethylcyclopropanecarboxamide]"", ""N,N'-(Sulfonylbis(4,1-phenylene))bis(2,2,3,3-tetramethylcyclopropane-1-carboxamide)"", 'TimTec1_001296', 'Oprea1_494012', 'SCHEMBL12684777', 'C28H36N2O4S', 'CHEBI:125353', 'HMS1537K20', 'BCP16037', 'HB3344', 'AKOS025293494', 'CID 981129', 'CS-5056', 'NCGC00174581-01', 'HY-18714', 'BRD7116, >=98% (HPLC)', 'D83672', 'A899608', 'BRD-K17777116-001-01-8', 'Q27215708', ""N,N'-(Sulfonyldi-4,1-phenylene)bis[2 ,2,3,3-tetramethylcyclopropanecarboxamide]"", ""N,N'-(Sulfonyldi-4,1-phenylene)bis[2,2,3,3-tetramethyl-cyclopropanecarboxamide"", '2,2,3,3-Tetramethyl-N-[4-[4-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]phenyl]-sulfonylphenyl]cyclopropane-1-carboxamide', '2,2,3,3-tetramethyl-N-[4-[4-[[oxo-(2,2,3,3-tetramethylcyclopropyl)methyl]amino]phenyl]sulfonylphenyl]-1-cyclopropanecarboxamide', 'A16093', 'BRD7116', 'BRD7116', '329059-55-4']"	496.239579	4.783560000000004	both	mcebio	pluskal_mce_1D1_M12_id
MHJBZVSGOZTKRH-OCOZRVBESA-N	MHJBZVSGOZTKRH	CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1	CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1	114828-90-9	['114828-90-9', 'E-Endoxifen', 'Endoxifen, (E)-', '(E)-4-Hydroxy-N-desmethyl Tamoxifen', '110025-28-0', 'Endoxifen E-isomer', 'HB2U71MNOT', '4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol', 'Phenol, 4-[(1E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-', '4OHNDtam', 'Phenol,4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-', 'NSC-750182', '(E/Z)-Endoxifen', 'Racemic Endoxifen', '4-Hydroxy-N-demethyltamoxifen', 'UNII-HB2U71MNOT', 'EndoxifenE-isomer', '(E)-endoxifen', 'PHENOL, 4-((1E)-1-(4-(2-(METHYLAMINO)ETHOXY)PHENYL)-2-PHENYL-1-BUTEN-1-YL)-', 'SCHEMBL8655920', '4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol', 'DTXSID70150869', '4-(1-{4-[2-(METHYLAMINO)ETHOXY]PHENYL}-2-PHENYLBUT-1-EN-1-YL)PHENOL', 'Phenol, 4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-', 'BCP18474', 'NSC750182', '(E)-4-Hydroxy-N-desmethyl-tamoxifen', 'AKOS032945082', 'NSC 750182', '4-[(1E)-1-[4-[2-(METHYLAMINO)ETHOXY]PHENYL]-2-PHENYL-1-BUTEN-1-YL]PHENOL', 'BS-41687', 'E72328', 'EN300-6486822', 'A894947', 'J-003139', 'Q26998030', '4-[1-[4-[2-(METHYLAMINO)ETHOXY]PHENYL]-2-PHENYL-1-BUTENYL]PHENOL', 'Phenol, 4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-', 'PHENOL, 4-((1E)-1-(4-(2-(METHYLAMINO)ETHOXY)PHENYL)-2-PHENYL-1-BUTENYL)-', '4OHNDam', 'A12639', 'Endoxifen (E-isomer)', 'Endoxifen E-isomer hydrochloride', '1197194-61-8', 'E-Endoxifen hydrochloride', '4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride', 'Endoxifen HCl', '1032008-74-4', 'Endoxifen (Z-isomer hydrochloride)', 'Endoxifen E-isomer HCl', 'BCP18472', 'EX-A1161', 'XXB19461', 'A16343', 'A907538', '4-[(1E)-1-{4-[2-(Methylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]phenol hydrochloride (1:1)', 'Phenol, 4-[(1E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-, hydrochloride (1:1)', '114828-90-9', 'Endoxifen (E-isomer)', '114828-90-9']	373.204179	4.270550000000003	positive	mcebio	pluskal_mce_1D1_M13_id
MTMDXAIUENDNDL-RJSMDTJLSA-N	MTMDXAIUENDNDL	COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1	CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1	MK-0812	['MK-0812', '624733-88-6', 'CHEMBL3305901', '((1S,3R)-1-isopropyl-3-(((3S,4S)-3-methoxytetrahydro-2H-pyran-4-yl)amino)cyclopentyl)(3-(trifluoromethyl)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)methanone', '[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone', 'MTMDXAIUENDNDL-RJSMDTJLSA-N', 'GTPL9048', 'SCHEMBL2209755', 'EX-A939', 'BCPP000160', 'BDBM50077906', 'AKOS025401941', 'BCP9000945', 'CS-0344', 'NCGC00378765-02', 'NCGC00378765-03', 'NCGC00378765-04', 'AC-27464', 'AS-32918', 'HY-50669', 'J-504013', 'Q27086701', '(3S,4S)-N-[(1R,3S)-3-isopropyl-3-{[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]carbonyl}cyclopentyl]-3-methoxyoxan-4-amine', '1,5-Anhydro-2,3-dideoxy-3-[[(1R,3S)-3-[[7,8-dihydro-3-(trifluoromethyl)-1,6-naphthyridin-6(5H)-yl]carbonyl]-3-(1-methylethyl)cyclope ntyl]amino]-4-O-methyl-D-erythro-pentitol', '1,5-Anhydro-2,3-dideoxy-3-[[(1R,3S)-3-[[7,8-dihydro-3-(trifluoromethyl)-1,6-naphthyridin-6(5H)-yl]carbonyl]-3-(1-methylethyl)cyclopentyl]amino]-4-O-methyl-D-erythro-pentitol', 'MFCD11977737', '851916-42-2', 'MK-0812 (Succinate)', 'MK-0812 Succinate', 'butanedioic acid;[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone', 'SCHEMBL2209861', 'CHEMBL3188657', 'HY-50669A', 'CS-5928', 'MS-30497', '((1R,3S)-3-isopropyl-3-{[3-(trifluoromethyl)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]carbonyl}cylopentyl)[(3S,4S)-3-methoxytetrahydro-2H-pyran-4yl]amine succinate', 'MK-0812', 'MK-0812 (Succinate)', '851916-42-2']	469.255227	3.4093700000000027	both	mcebio	pluskal_mce_1D1_M13_id
CTESJDQKVOEUOY-UHFFFAOYSA-N	CTESJDQKVOEUOY	N#Cc1c(O)c2c([nH]c1=O)scc2-c1ccc(-c2ccccc2O)cc1	N#Cc1c(O)c2c([nH]c1=O)scc2-c1ccc(-c2ccccc2O)cc1	844499-71-4	"['844499-71-4', 'A-769662', ""4-Hydroxy-3-(2'-hydroxy-[1,1'-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile"", 'A 769662', 'A769662', ""6,7-DIHYDRO-4-HYDROXY-3-(2'-HYDROXY[1,1'-BIPHENYL]-4-YL)-6-OXO-THIENO[2,3-B]PYRIDINE-5-CARBONITRILE"", ""4-Hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile"", '4-hydroxy-3-[4-(2-hydroxyphenyl)phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile', 'MFCD11977269', 'CID 11360391', 'CHEMBL512504', 'P68477CD2C', '6-hydroxy-3-[4-(2-hydroxyphenyl)phenyl]-4-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile', ""4-Hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)-6-oxo-6,7-dihydrothieno(2,3-b)pyridine-5-carbonitrile"", ""Thieno(2,3-b)pyridine-5-carbonitrile, 6,7-dihydro-4-hydroxy-3-(2'-hydroxy(1,1'-biphenyl)-4-yl)-6-oxo-"", ""Thieno[2,3-b]pyridine-5-carbonitrile, 6,7-dihydro-4-hydroxy-3-(2'-hydroxy[1,1'-biphenyl]-4-yl)-6-oxo-"", 'C20H12N2O3S', 'UNII-P68477CD2C', '4cff', ""4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile"", 'MLS006011221', 'SCHEMBL2669403', 'SCHEMBL15008545', 'CHEBI:91429', 'GTPL10069', 'DTXSID30233425', 'EX-A380', 'CTESJDQKVOEUOY-UHFFFAOYSA-N', 'BCPP000450', 'HMS3295O03', 'HMS3413J08', 'HMS3656F15', 'HMS3677J08', 'BDBM50242401', 'HB1351', 's2697', 'AKOS015902474', 'BCP9000208', 'CCG-264981', 'SB19032', 'NCGC00250373-01', 'NCGC00250373-05', 'NCGC00387417-01', 'AC-26867', 'AS-16682', 'SMR004702982', 'SY067879', 'FT-0653453', 'SW219381-1', 'O11239', 'EN300-20605941', 'W-203915', 'A-769662?', 'Q27163277', 'Z3281951833', ""4,6-dihydroxy-3-{2'-hydroxy-[1,1'-biphenyl]-4-yl}thieno[2,3-b]pyridine-5-carbonitrile"", '4-Hydroxy-3-(2 inverted exclamation mark -hydroxy-4-biphenylyl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile', ""4-hydroxy-3-(2''-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile"", ""6,7-Dihydro-4-hydroxy-3-(2'-hydroxy[1,1'-biphenyl]-4-yl )-6-oxo-thieno[2,3-b]pyridine-5-carbonitrile"", 'ACT04835', '4-HYDROXY-3-(2-HYDROXY-[1,1-BIPHENYL]-4-YL)-6-OXO-6,7-DIHYDROTHIENO[2,3-B]PYRIDINE-5-CARBONITRILE', '844499-71-4', 'A-769662', '844499-71-4']"	360.056863	2.9383800000000013	missing	mcebio	pluskal_mce_1D1_M13_id
OINVVPOIGFSNHM-VLIAUNLRSA-N	OINVVPOIGFSNHM	CCCC1=C(C(C)C)NC(C(C)C)=C(C(C)O)C1c1c(O)cc(F)cc1	CCCC1=C(C(C)C)NC(C(C)C)=C([C@@H](C)O)[C@H]1c1c(O)cc(F)cc1	202917-18-8	['202917-18-8', 'glucagon receptor antagonists 2', '5-fluoro-2-[(4S)-3-[(1R)-1-hydroxyethyl]-2,6-di(propan-2-yl)-5-propyl-1,4-dihydropyridin-4-yl]phenol', 'AKOS040733266', '(Alphar,4S)-4-(4-fluoro-2-hydroxyphenyl)-alpha-methyl-2,6-bis(1-methylethyl)-5-propyl-3-pyridinemethanol', '(aR,4S)-rel-4-(4-Fluoro-2-hydroxyphenyl)-a-methyl-2,6-bis(1-methylethyl)-5-propyl-3-pyridinemethanol', 'F83567', 'Glucagon receptor antagonists-2', '202917-18-8', 'Glucagon receptor antagonists-2', '202917-18-8']	361.241707	4.702080000000006	missing	mcebio	pluskal_mce_1D1_M13_id
LIXBJWRFCNRAPA-UHFFFAOYSA-N	LIXBJWRFCNRAPA	CC(C)(C)NCC(O)c1c(Cl)cc(O)cc1	CC(C)(C)NCC(O)c1c(Cl)cc(O)cc1	Hoku-81	['Hoku-81', '58020-43-2', 'Hoku 81', '4-Hydroxytulobuterol', '1-(2-Chloro-4-hydroxyphenyl)-tert-butylaminoethanol', '4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol', '2-Chloro-alpha-(((1,1-dimethylethyl)amino)methyl)-4-hydroxybenzenemethanol', 'SCHEMBL250026', 'CHEMBL4303176', 'DTXSID90861329', 'EX-A4741', 'AKOS030526852', 'CS-0858', 'HY-50291', 'MS-23447', 'F84858', 'A915293', 'L010628', '4-[2-(t-butylamino)-1-hydroxyethyl]-3-chlorophenol', '2-Chloro-a-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-benzenemethanol', '4-Hydroxytulobuterol;HOKU 81;HOKU81', 'Hoku-81', 'HOKU-81', '58020-43-2']	243.102606	1.94998	positive	mcebio	pluskal_mce_1D1_M13_id
VGPKUACRBMPJLF-UHFFFAOYSA-N	VGPKUACRBMPJLF	CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1	CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1	DGAT-1 inhibitor 2	['DGAT-1 inhibitor 2', '942999-61-3', 'DGAT1 Inhibitor 2', '2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-bicyclo[2.2.2]octanyl]acetic acid', 'CHEMBL473384', 'SCHEMBL2450536', 'BDBM27950', 'DTXSID00583287', 'VGPKUACRBMPJLF-UHFFFAOYSA-N', 'AKOS025149084', 'CS-0982', 'NCGC00378846-01', 'HY-50670', 'MS-27383', 'FT-0735767', 'F84872', 'A916767', 'bicyclo[2.2.2]octane-pyrimido[4,5-b][1,4]oxazine deriv., 4', '{4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]oct-1-yl}acetic Acid', '{4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octan-1-yl}acetic acid', '2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)bicyclo[2.2.2]octan-1-yl]acetic acid', 'DB-028469', '4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]Bicyclo[2.2.2]octane-1-acetic acid', 'DGAT-1 inhibitor 2', 'DGAT-1 inhibitor 2', '942999-61-3']	420.216141	3.0842500000000017	both	mcebio	pluskal_mce_1D1_M13_id
GFMMXOIFOQCCGU-UHFFFAOYSA-N	GFMMXOIFOQCCGU	O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1	O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1	212631-79-3	['212631-79-3', 'CI-1040', 'PD184352', 'PD 184352', 'PD-184352', '2-(2-chloro-4-iodophenylamino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide', 'PD184352 (CI-1040)', 'CI1040', 'CI 1040', '2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide', 'PD 184,352', 'C17H14ClF2IN2O2', '2-((2-Chloro-4-iodophenyl)amino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide', 'PD-18435', '2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide', 'CHEMBL105442', 'DTXSID8048945', 'R3K9Y00J04', 'MFCD02683961', '2-[(2-CHLORO-4-IODOPHENYL)AMINO]-N-(CYCLOPROPYLMETHOXY)-3,4-DIFLUOROBENZAMIDE', 'NCGC00189074-01', 'C.I. 1040', 'CI-1040 (PD184352)', 'DTXCID5028871', 'CAS-212631-79-3', 'Benzamide, 2-((2-chloro-4-iodophenyl)amino)-N-(cyclopropylmethoxy)-3,4-difluoro-', 'Benzamide, 2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluoro-', 'GFMMXOIFOQCCGU-UHFFFAOYSA-N', 'MLS006010176', 'SCHEMBL570330', 'UNII-R3K9Y00J04', 'PD 184352, Free Base', 'GTPL5676', 'CHEBI:91353', 'CI 1040 [WHO-DD]', 'HMS3244G05', 'HMS3244G06', 'HMS3244H05', 'HMS3265I07', 'HMS3265I08', 'HMS3265J07', 'HMS3265J08', 'HMS3654I05', 'BCP01791', 'EX-A2202', 'Tox21_113363', 'BDBM50132260', 'NSC765695', 's1020', '2-(2-chloro-4-iodo-anilino)-N-(cyclopropylmethoxy)-3,4-difluoro-benzamide', 'AKOS022184333', 'Tox21_113363_1', 'CCG-269529', 'CS-0058', 'DB12429', 'NSC-765695', 'SB19417', 'NCGC00189074-03', 'NCGC00189074-05', 'AC-25483', 'AS-19373', 'HY-50295', 'SMR004701284', 'CI-1040,PD184352', 'PD 184352CI-1040', 'CI-1040; PD184352', 'FT-0673543', 'NS00068490', 'P2174', 'SW219604-1', 'A25744', 'PD184352, >=98% (HPLC)', 'US8575391, 341', 'J-505572', 'BRD-K05104363-001-01-9', 'Q27076005', '2-(2-Chloro4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide', '2-(2-Chloro-4-iodo-phenylamino)-N-cyclopropylmethoxy-3,4-difluoro-benzamide', '2-(2-Chloro-4-iodo-phenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide, CI-1040', '2-[(2-Chloro-4-iodophenyl)amino]-N-cyclopropylmethoxy)-3,4-difluorobenzamide', 'PD 184352(CI-1040)', 'DB-014962', 'EC-000.2331', 'PD184352 - CI-1040', '212631-79-3', 'CI-1040', '212631-79-3']	477.97566	4.221870000000003	both	mcebio	pluskal_mce_1D1_M13_id
DNTVJEMGHBIUMW-IBGZPJMESA-N	DNTVJEMGHBIUMW	COc1cc2c(cc1)cc(-c1cc(-c3cc(Cl)cc(Cl)c3)nn1C(C)c1ccc(C(=O)NCCC(=O)O)cc1)cc2	COc1cc2c(cc1)cc(-c1cc(-c3cc(Cl)cc(Cl)c3)nn1[C@@H](C)c1ccc(C(=O)NCCC(=O)O)cc1)cc2	870823-12-4	['870823-12-4', 'MK 0893', 'MK-0893', 'MK0893', '(S)-3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid', 'CID 11570626', 'CHEMBL1933349', '3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid', '3-[[4-[(1~{s})-1-[3-[3,5-Bis(Chloranyl)phenyl]-5-(6-Methoxynaphthalen-2-Yl)pyrazol-1-Yl]ethyl]phenyl]carbonylamino]propanoic Acid', 'compound 9m [PMID: 22708876]', 'CCP2U6LWTP', 'SCHEMBL675777', 'GTPL9135', 'DTXSID40468726', 'VJB82312', 'BDBM50360601', 'AKOS016011529', 'CS-0324', 'DB12044', 'b-Alanine, N-[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxy-2-naphthalenyl)-1H-pyrazol-1-yl]ethyl]benzoyl]-', 'HY-50663', 'MS-30504', 'NS00072925', 'MK-0893-005', 'F83670', 'Q27086715', '5MV', 'beta-Alanine, N-((4-((1S)-1-(3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)phenyl)carbonyl)-', 'N-[(4-{(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl]ethyl}phenyl)carbonyl]-beta-alanine', 'N-[4-[(1S)-1-[3-(3,5-DICHLOROPHENYL)-5-(6-METHOXY-2-NAPHTHALENYL)-1H-PYRAZOL-1-YL]ETHYL]BENZOYL]-ALANINE', '870823-12-4', 'MK 0893', '870823-12-4']	587.137862	5.739210000000005	both	mcebio	pluskal_mce_1D1_M13_id
OVGGLBAWFMIPPY-WUXMJOGZSA-N	OVGGLBAWFMIPPY	COC(=O)NN=Cc1[n+]([O-])c2ccccc2[n+]([O-])c1	COC(=O)N/N=C/c1[n+]([O-])c2ccccc2[n+]([O-])c1	CARBADOX	['CARBADOX', '6804-07-5', 'Mecadox', 'MLS001333201', 'methyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate', 'SMR000857182', 'Hydrazinecarboxylic acid, [(1,4-dioxido-2-quinoxalinyl)methylene]-,methyl ester', '(E)-2-((2-(methoxycarbonyl)hydrazono)methyl)quinoxaline 1,4-dioxide', 'NSC-758942', 'N-[(E)-(1-hydroxy-4-oxido-quinoxalin-4-ium-2-ylidene)methyl]iminocarbamic acid methyl ester', 'CAS-6804-07-5', 'SR-05000001715', 'DTXCID4023913', 'BSPBio_003554', 'MLS001333202', 'CHEMBL13779', 'SCHEMBL193112', 'SPECTRUM1505294', 'SCHEMBL14973511', 'SCHEMBL23202641', 'BDBM58923', 'CHEBI:94744', 'cid_5353472', 'CHEBI:174442', 'N-[(1-hydroxy-4-oxido-2-quinoxalin-4-iumylidene)methylimino]carbamic acid methyl ester', 'HMS1922B06', 'HMS2090M03', 'HMS2093O20', 'HMS3713J12', 'Pharmakon1600-01505294', 'HY-B1340', 'Tox21_111456', 'CCG-39539', 'DL-343', 'MFCD00057293', 'NSC758942', 'AKOS015895709', 'AKOS026749942', 'Tox21_111456_1', 'CS-8210', 'Carbadox 100 microg/mL in Acetonitrile', 'methyl N-[(E)-(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methyl]iminocarbamate', 'NCGC00095156-03', 'NCGC00095156-06', 'AC-11698', 'MS-23689', 'AB01275499-01', 'AB01275499_02', 'AB01275499_03', 'A835985', 'SR-05000001715-1', 'SR-05000001715-3', 'W-104691', 'BRD-K56735750-001-03-5', 'Methyl (2E)-2-[(1,4-dioxido-2-quinoxalinyl)methylene]hydrazinecarboxylate', '2-[(1,4-dioxido-2-quinoxalinyl)methylene]-hydrazinecarboxylic acid, methyl ester', 'methyl N-[(4-oxidanidyl-1-oxidanyl-quinoxalin-4-ium-2-ylidene)methylimino]carbamate', 'methyl N-[(E)-(4-oxidanidyl-1-oxidanyl-quinoxalin-4-ium-2-ylidene)methyl]iminocarbamate', 'N-[(E)-(1-hydroxy-4-oxido-2-quinoxalin-4-iumylidene)methyl]iminocarbamic acid methyl ester', 'DTXSID6043913', 'GS-6244', 'Carbadox-[d3]', 'Carbadox 100 microg/mL in Acetonitrile:Water', 'CARBADOX', 'Carbadox', '6804-07-5']	262.070205	-0.6866300000000003	positive	mcebio	pluskal_mce_1D1_M13_id
SCULJPGYOQQXTK-OLRINKBESA-N	SCULJPGYOQQXTK	CC(=O)OC1C(c2coc(=O)cc2)C2(C)CCC3C(CCC4CC(O)CCC43C)C23OC13	CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1	Cinobufagin	['Cinobufagin', '470-37-1', 'Cinobufagine', 'Cino-bufagin', 'T9PSN4R8IR', 'CHEBI:80805', 'NSC90325', 'MFCD00056825', 'NSC-90325', '[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate', 'UNII-T9PSN4R8IR', 'NSC 90325', 'Cinobufagin (Cinobufagine)', 'CINOBUFAGIN [WHO-DD]', 'SCHEMBL642990', 'CHEMBL250785', 'DTXSID701026953', 'AMY40639', 'HY-N0421', 's3224', 'AKOS040753754', 'CCG-208337', 'CS-3697', '5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,16beta-dihydroxy-, 16-acetate', 'AC-34292', 'C3460', 'C16931', 'SR-05000002305', 'Q-100496', 'Q5121070', 'SR-05000002305-2', '14,15beta-Epoxy-3beta,16beta-dihydroxy-5beta,20(22)-bufadienolide 16-acetate', '5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.,16.beta.-dihydroxy-, 16-acetate', 'Bufa-20, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-', '14,15beta-Epoxy-3beta,16beta-dihydroxy-5beta,20(22)-bufadienolide 16-acetate, 5beta,20(22)-Bufadienolide-3beta,16beta-diol-14,15beta-epoxy 16-acetate', '36121-84-3', 'BUFA-20,22-DIENOLIDE, 16-(ACETYLOXY)-14,15-EPOXY-3-HYDROXY-, (3- .BETA.,5-.BETA.,15-.BETA.,16-.BETA.)-', 'Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3-beta,5-beta,15-beta,16-beta)-', 'Cinobufagin', 'Cinobufagin', '470-37-1']	442.235539	4.6450800000000045	positive	mcebio	pluskal_mce_1D1_M13_id
DGAIEPBNLOQYER-UHFFFAOYSA-N	DGAIEPBNLOQYER	COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I	COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I	iopromide	"['iopromide', '73334-07-3', 'Ultravist', 'Iopromidum', 'Ultravist 300', 'Iopromida', 'Proscope', 'Ultravist 370', 'N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N1-methylisophthalamide', 'iopromid', 'ZK 35760', 'SHL 414C', 'Ultravist 150', 'Ultravist 240', 'Iopromidum [INN-Latin]', 'Iopromida [INN-Spanish]', 'Ultravist (pharmacy bulk)', 'EINECS 277-385-9', 'UNII-712BAC33MZ', 'BRN 7085608', '712BAC33MZ', 'DTXSID0023163', 'ZK-35760', 'CHEBI:63578', ""N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N-methylisophthalamide"", 'BAY86-4877', 'BAY 86-4877', 'magnesium methanide propan-1-ide(1:1:1)', 'DTXCID503163', '1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide', 'Iopromide [USAN:USP:INN:BAN]', 'Ultravist 300 In Plastic Container', ""n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-n-methylisophthalamide"", ""1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-((methoxyacetyl)amino)-N-methyl-"", 'Iopromidum (INN-Latin)', 'Iopromida (INN-Spanish)', 'IOPROMIDE (MART.)', 'IOPROMIDE [MART.]', 'IOPROMIDE (USP-RS)', 'IOPROMIDE [USP-RS]', ""1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((methoxyacetyl)amino)-N-methyl-2,4,6-triiodo-"", 'IOPROMIDE (EP IMPURITY)', 'IOPROMIDE [EP IMPURITY]', 'IOPROMIDE (EP MONOGRAPH)', 'IOPROMIDE [EP MONOGRAPH]', 'IOPROMIDE (USP MONOGRAPH)', 'IOPROMIDE [USP MONOGRAPH]', 'lopromid', 'Iopromide (USAN:USP:INN:BAN)', 'C18H24I3N3O8', 'Ultravist (TN)', 'NCGC00016923-01', 'Proscope (TN)', ""N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-((methoxyacetyl)amino)-N-methylisophthalamide"", 'CAS-73334-07-3', 'IOPROMIDE [INN]', 'IOPROMIDE [JAN]', 'IOPROMIDE [MI]', 'IOPROMIDE [USAN]', 'Prestwick0_000872', 'Prestwick1_000872', 'Prestwick2_000872', 'Prestwick3_000872', 'IOPROMIDE [VANDF]', 'IOPROMIDE [WHO-DD]', 'CHEMBL1725', 'Iopromide (JAN/USP/INN)', 'SCHEMBL24546', 'BSPBio_000943', 'MLS002154045', 'Iopromide, analytical standard', 'SPBio_002864', 'BPBio1_001039', 'IOPROMIDE [ORANGE BOOK]', 'SCHEMBL23673810', 'V08AB05', 'DGAIEPBNLOQYER-UHFFFAOYSA-N', 'HMS1570P05', 'HMS2097P05', 'HMS2233O23', 'HMS3370M05', 'HMS3714P05', 'BCP08449', 'HY-B1362', 'Tox21_110684', 'AC-535', 'MFCD00867924', 's3207', 'AKOS025402129', 'Tox21_110684_1', 'CCG-220872', 'DB09156', 'Iopromid 100 microg/mL in Acetonitrile', 'NCGC00179367-01', 'NCGC00179367-03', 'BS-17441', 'SMR001233368', 'AB00513942', 'CS-0013103', 'FT-0627283', 'NS00000230', 'D01893', 'EN300-19767813', 'SR-01000841262', 'Q4202805', 'SR-01000841262-2', 'Z2681890595', 'Iopromide, European Pharmacopoeia (EP) Reference Standard', 'Iopromide, United States Pharmacopeia (USP) Reference Standard', 'Iopromide for system suitability 1, European Pharmacopoeia (EP) Reference Standard', 'Iopromide for system suitability 2, European Pharmacopoeia (EP) Reference Standard', '1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-N1-methyl-', ""N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-N-methyl-5-{[(methyloxy)acetyl]amino}benzene-1,3-dicarboxamide"", 'N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzene-1-carboximidic acid', 'N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N1-methylbenzene-1,3-dicarboxamide', 'iopromide', 'Iopromide', '73334-07-3']"	790.869759	-0.8965299999999992	negative	mcebio	pluskal_mce_1D1_M14_id
XGVJWXAYKUHDOO-DANNLKNASA-N	XGVJWXAYKUHDOO	OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5	O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4	lycorine	['lycorine', '476-28-8', 'Amarylline', 'Galanthidine', 'Narcissine', 'Licorine', '(-)-Lycorine', 'NSC401360', 'NSC683873', 'CHEBI:6601', 'CHEMBL400092', 'I9Q105R5BU', 'GNF-PF-4974', 'NSC 401360', 'Lycoran-1-alpha,2-beta-diol, 3,3-alpha-didehydro-', 'NSC-401360', 'NSC-683873', '(1S,2S,3a1S,12bS)-2,3a1,4,5,7,12b-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol', '9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol', 'Galanthan-1,2-diol, 3,12-didehydro-9,10-(methylenebis(oxy))-, (1-alpha,2-beta)-', '(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol', '(1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol', 'MFCD00243111', 'EINECS 207-503-6', 'UNII-I9Q105R5BU', '3,3a-Didehydrolycoran-1alpha,2beta-diol', 'Likorin', '(1S,2S,12BS,12CS)-2,4,5,7,12B,12C-HEXAHYDRO-1H-(1,3)DIOXOLO(4,5-J)PYRROLO(3,2,1-DE)PHENANTHRIDINE-1,2-DIOL', '3,2.beta.-diol', 'Lycoran-1.alpha.,2.beta.-diol, 3,3a-didehydro-', 'LYCORINE [MI]', 'Lycoran-1alpha,2beta-diol, 3,3a-didehydro-', 'BSPBio_001302', 'KBioGR_000022', 'KBioSS_000022', 'SCHEMBL626071', 'BCBcMAP01_000100', 'KBio2_000022', 'KBio2_002590', 'KBio2_005158', 'KBio3_000043', 'KBio3_000044', 'DTXSID60197208', 'Bio2_000022', 'Bio2_000502', 'HMS1361B04', 'HMS1791B04', 'HMS1989B04', 'HMS3402B04', 'HMS3885I12', 'HY-N0288', 'BDBM50221066', 'MFCD00221746', 'NSC781764', 's3903', 'Lycoran-1.alpha., 3,3a-didehydro-', 'AKOS000278045', 'CCG-208232', 'NSC-781764', 'IDI1_033772', 'QTL1_000052', 'SMP1_000184', 'NCGC00163413-01', 'NCGC00163413-02', 'NCGC00163413-03', 'NCGC00163413-07', '1ST40280', 'MS-24104', 'NCI60_003767', 'CS-0008781', 'NS00031710', 'C08532', 'Q420314', 'BRD-K64909280-001-02-7', '3,12-[methylenebis(oxy)]-galanthan-1.alpha.,2.beta.-diol', 'Galanthan-1, 3,12-didehydro-9,10-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-', 'Galanthan-1, 3,4-didehydro-11,12-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-', '(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.0?,??.0?,?.0??,??]nonadeca-2,4(8),9,15-tetraene-17,18-diol', '1H-[1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, 2,4,5,7,12b,12c-hexahydro-, (1S,2S,12bS,12cS)-', '2,4,5,7,12b,12c-Hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, (1S,2S,12bS, 12cS)-', '2,5,7,12b,12c-Hexahydro-1H-[1,3]-dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol', '3KD', 'Lycorine hydrochloride', '2188-68-3', 'Lycorine (hydrochloride)', 'Lycorine chloride', 'Licorin hydrochloride', 'Lycorine HCl', '58F70VH0HS', '(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol;hydrochloride', '(1S,2S,3a1S,12bS)-2,3a1,4,5,7,12b-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol hydrochloride', 'Lycorine-chloride', 'Licorine hydrochloride', 'Amarylline hydrochloride', 'Narcissine hydrochloride', 'Galanthidine hydrochloride', 'UNII-58F70VH0HS', '1H-[1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol,2,4,5,7,12b,12c-hexahydro-, hydrochloride (1:1), (1S,2S,12bS,12cS)-', 'SCHEMBL8437600', 'CHEMBL2092590', 'DTXSID80944478', 'LYCORINE HYDROCHLORIDE [MI]', 'HY-N0289', 'Lycoran-1-alpha,2-beta-diol, 3,3-alpha-didehydro-, hydrochloride', 's3800', 'AKOS030228351', 'LYCORINE HYDROCHLORIDE, (+)-', 'CCG-267737', 'CS-5954', 'Lycorine hydrochloride;Lycorine chloride', 'AC-34971', 'BS-42350', 'Galanthan-1,2-diol, 3-12-didehydro-9,10-(methylenebis(oxy))-, hydrochloride, (1-alpha,2-beta)-', 'Lycorine hydrochloride, >=98% (TLC), powder', 'Q-100273', 'Q27261592', '(1S,2S,12BS,12CS)-2,4,5,7,12B,12C-HEXAHYDRO-1H-(1,3)DIOXOLO(4,5-J)PYRROLO(3,2,1-DE)PHENANTHRIDINE-1,2-DIOL HYDROCHLORIDE', '(1S,2S,3a1S,12bS)-2,3a1,4,5,7,12b-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diolhydrochloride', '1H-(1,3)DIOXOLO(4,5-J)PYRROLO(3,2,1-DE)PHENANTHRIDINE-1,2-DIOL, 2,4,5,7,12B,12C-HEXAHYDRO-, HYDROCHLORIDE (1:1), (1S,2S,12BS,12CS)-', '2,4,5,7,12b,12c-Hexahydro-1H,10H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol--hydrogen chloride (1/1)', 'lycorine', 'Lycorine (hydrochloride)', '2188-68-3']	287.115758	-0.2856400000000001	missing	mcebio	pluskal_mce_1D1_M14_id
JJCFRYNCJDLXIK-UHFFFAOYSA-N	JJCFRYNCJDLXIK	CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1	CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1	CYPROHEPTADINE	"['CYPROHEPTADINE', '129-03-3', 'Periactin', 'Eiproheptadine', 'Periactinol', 'Dronactin', 'Ciproheptadina', 'Cyproheptadinum', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine', 'Ciprovit', 'Periactine', 'Peritol', 'MK 141', '4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine', '1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine', 'Cyproheptadinum [INN-Latin]', '5-(1-Methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene', '1-Methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine', '4-(5-Dibenzo(a,d)cyclohepten-5-ylidine)-1-methylpiperidine', 'Ciproheptadina [INN-Spanish]', 'cyproheptidine', 'CCRIS 5232', 'HSDB 3048', 'EINECS 204-928-9', 'UNII-2YHB6175DO', 'BRN 1685976', '2YHB6175DO', 'CHEBI:4046', 'Cyproheptadine (INN)', 'DTXSID8022872', 'Piperidine, 4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methyl-', '4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidene', '4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine', 'CHEMBL516', 'Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-', '1-Methyl-4-(5H-dibenzo[a,d]cycloheptenylidene)piperidine', 'DTXCID702872', 'Cypoheptadine', 'Cyproheptadiene', '5-20-08-00500 (Beilstein Handbook Reference)', '1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine', 'NCGC00015252-08', '41354-29-4', 'CYPROHEPTADINE [INN]', 'Cyproheptadinum (INN-Latin)', 'Ciproheptadina (INN-Spanish)', 'Cyproheptadine [INN:BAN]', '4-Dibenzo[a,d]cyclohepten-5-ylidene-1-methyl-piperidine', 'cycloheptadine', 'Ciprovit (TN)', 'CAS-129-03-3', '4-Dibenzo(a,d)cyclohepten-5-ylidene-1-methyl-piperidine', 'ciproeptadina', 'Cyproheptadin', 'Reactin', '4-(5H-dibenzo(a,d)(7)annulen-5-ylidene)-1-methylpiperidine', 'Peritol (Salt/Mix)', 'Tocris-0996', 'Prestwick0_000103', 'Prestwick1_000103', 'Prestwick2_000103', 'Prestwick3_000103', 'Lopac-C-6022', 'Biomol-NT_000131', 'CYPROHEPTADINE [MI]', 'SCHEMBL4021', '4-(5H-DIBENZO', 'Lopac0_000246', 'Oprea1_498140', 'BSPBio_000086', 'CYPROHEPTADINE [HSDB]', 'GTPL277', 'BIDD:GT0324', 'CYPROHEPTADINE [VANDF]', 'SPBio_002025', 'BPBio1_000096', 'BPBio1_000155', 'CYPROHEPTADINE [WHO-DD]', 'R06AX02', '1-METHYL-4-(5-DIBENZO', '1-METHYL-4-(5H-DIBENZO', 'HMS2090P20', 'HY-B1622', 'Tox21_110112', 'BDBM50017721', 'DL-136', 'PDSP1_001229', 'PDSP2_001213', 'AKOS004119847', 'Tox21_110112_1', 'CCG-204341', 'DB00434', 'SDCCGSBI-0050234.P003', 'NCGC00015252-01', 'NCGC00015252-02', 'NCGC00015252-03', 'NCGC00015252-04', 'NCGC00015252-05', 'NCGC00015252-06', 'NCGC00015252-07', 'NCGC00015252-09', 'NCGC00015252-10', 'NCGC00015252-12', 'NCGC00015252-13', 'NCGC00015252-26', 'NCGC00024293-02', 'NCGC00024293-04', 'NCGC00024293-05', 'CAS-969-33-5', 'VS-02784', 'SBI-0050234.P002', 'CS-0013555', 'FT-0631755', 'NS00004763', 'C06935', 'D07765', '5-(1-METHYLPIPERIDYLIDENE-4)-5H-DIBENZO', 'A915360', 'EN300-18552723', 'L001016', 'Q417884', 'BRD-K28143534-001-01-4', 'BRD-K28143534-001-03-0', 'BRD-K28143534-003-03-6', 'BRD-K28143534-003-14-3', '4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidinehydrochloride', '4-(dibenzo[[?],[?]][7]annulen-11-ylidene)-1-methyl-piperidine', ""4-(Dibenzo[1,2-A:2',1'-D][7]annulen-11-Ylidene)-1-Methyl-Piperidine"", '1-methyl-4-{tricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}piperidine', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine', 'BBL010977', 'MFCD00242817', 'STK802098', 'DB-041917', '1-methyl-4-(2-tricyclo[9.4.0.0^{3,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine', '969-33-5', 'Cyproheptadine (hydrochloride)', 'cyproheptadine hydrochloride', 'Cyproheptadine Hcl', 'Periactin hydrochloride', 'Anarexol', 'Cipractin', 'Nuran', 'Antegan', 'component of Dronactin', 'Cyproheptadine hydrochloride anhydrous', 'Cyproheptadiene hydrochloride', 'NSC-169911', 'Cyproheptadine hydrochloride sesquihydrate', 'Cyproheptadine Hydrochloride (anhydrous)', 'CPD000058431', 'MLS000028462', 'CHEBI:59695', '0S9323MCT0', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine hydrochloride', 'NSC-759282', 'SMR000058431', '4-(5-Dibenzo(a,e)cycloheptatrienylidene)piperidine hydrochloride', 'Cyproheptadine (hydrochloride sesquihydrate)', '1-Methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine hydrochloride', '1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride', 'Periactinol (VAN)', 'Contrallerg', 'Kulinet', 'Kyliver', 'Sialotin', 'Vinorex', 'Istam', 'Periactinol hydrochloride', 'Cyproheptadine chlorhydrate', '4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride', '4-(5H-Dibenzo[a,d]cyclohepten-5-ylidine)-methylpiperidine hydrochloride', 'Cycloheptadine hydrochloride', 'cyproheptadine hydrochloride hydrate', 'VUFB3511', 'SR-01000003077', 'EINECS 213-535-1', 'NSC 169911', 'C21H21N.HCl', 'UNII-0S9323MCT0', '4-(5-Dibenzo[a,e]cycloheptatrienylidene)piperidine hydrochloride', 'AI3-26940', '1-Methyl-4-(5-dibenzo[a,e]cycloheptatrienylidene)piperidine hydrochloride', 'Cycloheptadine HCl', 'Prestwick_139', 'Opera_ID_383', 'Cypoheptadine hydrochloride', 'Cyproheptadine-hydrochloride', 'Piperidine, 4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methyl-, hydrochloride', 'CHEMBL1716', 'SCHEMBL41842', 'MLS001077277', 'MLS001424281', 'MLS002222173', 'REGID_for_CID_13770', 'Cyproptadine Hydrochloride,(S)', 'DTXSID5042586', 'HY-B0366A', 'HMS1568E08', 'HMS3414J05', 'HMS3678J03', 'Pharmakon1600-01505973', 'BCP34399', 'cyproheptadine hydrochloride (anh.)', 'Tox21_500246', 'anhydrous cyproheptadine hydrochloride', 'HB1657', 'MFCD00012538', 'NSC169911', 'NSC759282', 's2044', 'AKOS015905305', 'CCG-101144', 'LP00246', 'NC00394', 'Cyproheptadine hydrochloride (Periactin)', 'NCGC00093708-01', 'NCGC00093708-02', 'NCGC00260931-01', 'AC-15790', 'AS-14697', 'C3218', 'CYPROHEPTADINE HYDROCHLORIDE [WHO-DD]', 'EU-0100246', 'FT-0603147', 'SW196450-4', 'C 6022', 'C77331', 'EN300-18532506', 'WLN: L C676 BYJ BU- DT6N DYTJ A1 &GH', 'SR-01000003077-2', 'SR-01000003077-4', 'SR-01000003077-9', 'W-106308', 'Q27126856', 'Piperidine,d]cyclohepten-5-ylidene)-1-methyl-, hydrochloride', '4-(5h-dibenzo [a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidinehydrochloride', '4-(5H-Dibenzo[a,d]cyclohepten-5-yli dine)-methylpiperidine hydrochloride', ""4-(dibenzo[2,1-b:1',2'-e][7]annulen-11-ylidene)-1-methylpiperidine;hydrochloride"", '1-methyl-4-(2-tricyclo[9.4.0.0^{3,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride', '1-Methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine hydrochloride', '1-methyl-4-{tricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine hydrochloride', 'CYPROHEPTADINE', 'Cyproheptadine (hydrochloride)', '969-33-5']"	287.1674	4.479060000000004	positive	mcebio	pluskal_mce_1D1_M14_id
OPNUROKCUBTKLF-UHFFFAOYSA-N	OPNUROKCUBTKLF	Cc1ccccc1N=C(N)Nc1ccccc1C	Cc1ccccc1N=C(N)Nc1ccccc1C	1,3-Di-o-tolylguanidine	"['1,3-Di-o-tolylguanidine', '97-39-2', 'ditolylguanidine', 'Di-o-tolylguanidine', 'DOTG', 'Vulkacite DOTG', 'Vulkacit DOTG', 'Eveite DOTG', 'DTG', 'Nocceler DT', 'Sanceler DT', '1,3-Ditolylguanidine', 'Soxinol DT', 'Akrochem DOTG', 'Vulcafor DOTG', '1,3-Bis(o-tolyl)guanidine', 'Diorthotolylguanidine', ""N,N'-Di-o-tolylguanidine"", 'Vulkacit dotg/C', 'DOTG accelerator', ""Guanidine, N,N'-bis(2-methylphenyl)-"", '1,3-Di-o-tolyguanidine', 'Guanidine, 1,3-di-o-tolyl-', '1,2-bis(2-methylphenyl)guanidine', 'USAF A-6598', 'NSC 473', ""N,N'-BIS(2-METHYLPHENYL)GUANIDINE"", 'CNS 1001', 'NSC 132023', '1,3-Di-2-tolylguanidine', '1,3-Di-o-tolylguanidine;DTG', 'LL2P01I17O', 'NSC473', 'DTXSID2026606', 'NSC-473', 'MFCD00008513', 'NSC-132023', 'Guanidine,3-di-o-tolyl-', 'WLN: 1R BMYUM & MR B1', ""Guanidine,N'-bis(2-methylphenyl)-"", ""N,N'-Di-o-tolueylguanidine"", '1,3-di-(2-tolyl)guanidine', 'HSDB 5307', 'Guanidine, 1,3-di(2-tolyl)-', 'EINECS 202-577-6', '[3H]-di-o-tolylguanidine', '[3H]DOTG', 'BRN 2653884', 'UNII-LL2P01I17O', 'AI3-14630', 'Acrochem DOTG', 'Perkacit DOTG', 'Ekaland DOTG', 'Tol2Gdn', '1,3-bis(2-methylphenyl)guanidine', 'Vanax DOTG', 'Tocris-0841', 'N,N-Di-O-tolylguanidine', '1,3-Di-o-tolylquanidine', 'RHENOGRAN DOTG 70', 'EC 202-577-6', ""N,N'-Di-o-toluylguanidine"", 'cid_7333', 'SCHEMBL35348', 'D.O.T.G', 'MLS001359937', '1,2-di-(2-tolyl)guanidine', ""N,N'-Di-ortho-tolylguanidine"", '1,3-Bis(2-o-tolyl)guanidine', 'CHEMBL282433', 'DTXCID206606', 'GTPL6684', 'GTPL6685', 'BDBM81982', 'CHEBI:92585', 'TRIMETHYLOLPROPANEPHOSPHITE', '1,3-Di-o-tolylguanidine, 99%', 'HMS3075A17', 'HMS3266J18', 'HMS3411P07', 'HMS3675P07', 'Tox21_200712', 'BDBM50009307', 'NSC132023', 'PDSP1_001846', 'PDSP2_001829', 'AKOS015840511', 'AKOS015916211', 'AKOS040758839', ""N,N'-Bis(2-methylphenyl)guanidine #"", 'CAS-97-39-2', 'CAS_97-39-2', 'NCGC00024819-01', 'NCGC00024819-02', 'NCGC00248806-01', 'NCGC00258266-01', 'HY-14218', 'LS-14397', 'NCI60_004115', 'SMR001224330', 'CS-0002933', 'D0953', 'FT-0606703', 'NS00008988', 'F71311', 'A858635', ""N,N'-BIS(2-METHYLPHENYL)GUANIDINE [HSDB]"", 'Q426022', 'SR-01000597454', 'SR-01000597454-1', 'W-100109', 'BRD-K33459542-001-02-5', 'Diotolylguanidine', '1,3-DI-ORTHOTOLYL-GUANIDINE', '(+)-1,3-Bis(2-methylphenyl)guanidine', '1,3-Di-o-tolylguanidine; DTG', '1,3-Di-o-tolylguanidine', 'Ditolylguanidine', '97-39-2']"	239.142248	2.4911000000000003	positive	mcebio	pluskal_mce_1D1_M14_id
RFEQLTBBKNKGGJ-DEQVHDEQSA-N	RFEQLTBBKNKGGJ	CCC=CC=CCCCCCCCCOC(C)=O	CC/C=C/C=C\CCCCCCCCOC(C)=O	Prodlure	['Prodlure', '50767-79-8', 'Litlure A', 'Ferodin SL', '(9Z,11E)-Tetradecadien-1-yl acetate', 'z,e-9,11-tetradecadienyl acetate', '9Z,11E-Tetradecadienyl acetate', 'PT-2', '(9Z,11E)-Prodlure', '[(9Z,11E)-tetradeca-9,11-dienyl] acetate', '(Z,E)-Tetradeca-9,11-dienyl acetate', '(9Z,11E)-9,11-Tetradecadienol Acetate', 'D9YH588N7G', '9,11-Tetradecadien-1-ol, acetate, (9Z,11E)-', '(Z,E)-9,11-Tetradecadienyl acetate', 'cis-9,trans-11-Tetradecadienyl Acetate', '(9Z,11E)-9,11-Tetradecadien-1-yl acetate', '(9Z,11E)-tetradeca-9,11-dien-1-yl acetate', '30562-09-5', 'EINECS 256-752-7', '(E,Z)-Tetradeca-9,11-dienyl acetate', 'UNII-D9YH588N7G', '(Z,E)-9,11-TDDA', '(Z,E)-9,11-Tetradecadien-1-ol Acetate', 'PRODLURE [MI]', 'cis-9,trans-11-Tetradecadien-1-ol Acetate', 'cis-9,trans-11-Tetradecadien-1-yl Acetate', '9,11-Tetradecadien-1-yl, acetate, (E,Z)-', 'SCHEMBL556183', '(9Z,?11E)?-?Prodlure', 'DTXSID70889400', 'CHEBI:187547', 'LMFA07010321', '(9Z,11E)-Tetradecadien-1-ylacetate', 'AKOS040742852', '(Z)-9-(E)-11-Tetradecadienyl acetate', 'BS-44795', 'HY-101735', 'CS-0021834', 'NS00124944', 'F76359', '1-Acetoxy-9,11-tetradecadien-1-ol, (9Z,11E)-', '9,11-Tetradecadien-1-ol,1-acetate, (9Z,11E)-', '9,11-Tetradecadien-1-ol, 1-acetate, (9Z,11E)-', 'Q27276290', '(9Z,11E)-9,11-TETRADECADIEN-1-OL 1-ACETATE', '(9Z,\u200b11E)\u200b-\u200bProdlure', '(9Z,11E)-Tetradecadien-1-yl acetate; Ferodin SL; Litlure A', 'Prodlure', '(9Z,\u200b11E)\u200b-\u200bProdlure', '50767-79-8']	252.20893	4.802600000000004	missing	mcebio	pluskal_mce_1D1_M14_id
GMPQGWXPDRNCBL-UHFFFAOYSA-N	GMPQGWXPDRNCBL	COc1c(NC(=O)OC(C)(C)C)ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)c1	COc1c(NC(=O)OC(C)(C)C)ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)c1	eCF506	['eCF506', '1914078-41-3', 'eCF-506', 'tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)carbamate', 'CHEMBL3824089', 'tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate', 'Derivative 11a', 'GTPL9186', 'SCHEMBL18258375', 'EX-A3152', 'BDBM50184767', 'AKOS040759429', 'AC-36398', 'BE166437', 'derivative 11a [PMID: 27115835]', 'MS-29482', 'HY-112096', 'CS-0043341', 'S0791', 'D87145', 'Q27077149', 'tert-butyl N-[4-(4-amino-1-{2-[4-(dimethylamino)piperidin-1-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamate', 'UCW', 'J3.614.804G', 'eCF506', 'eCF506', '1914078-41-3']	510.306687	1.425030000000002	positive	mcebio	pluskal_mce_1D1_M14_id
LDCXGZCEMNMWIL-VOTSOKGWSA-N	LDCXGZCEMNMWIL	CCNC(=O)C=Cc1cc(Br)ccc1	CCNC(=O)/C=C/c1cc(Br)ccc1	CINROMIDE	['CINROMIDE', '58473-74-8', 'trans-3-Bromo-N-ethylcinnamamide', 'Vumide', '(E)-m-Bromo-N-ethylcinnamamide', '(E)-3-(3-Bromophenyl)-N-ethylacrylamide', '3-(3-Bromophenyl)-N-ethylacrylamide', '69449-19-0', '(E)-3-(3-bromophenyl)-N-ethylprop-2-enamide', 'NSC-335304', '2-Propenamide, 3-(3-bromophenyl)-N-ethyl-, (E)-', 'M197KE7A5N', '2-Propenamide, 3-(3-bromophenyl)-, (E)-', 'DTXSID7046417', '(2E)-3-(3-bromophenyl)-N-ethylprop-2-enamide', 'NCGC00164530-01', 'NCGC00164530-03', '3-BROMO-N-ETHYLCINNAMAMIDE, TRANS', 'DTXCID5026417', 'Cinromidum', 'Cinromida', 'Cinromide [USAN:INN]', 'Cinromidum [INN-Latin]', 'Cinromida [INN-Spanish]', 'CAS-58473-74-8', '3-Bromo-N-ethylcinnamamide', '3-Bromo-N-ethylcinnamide', 'BRN 2257983', 'UNII-M197KE7A5N', 'BW 122U', '(E)-3-(3-Bromophenyl)-N-ethyl-2-propenamide', 'CINROMIDE [INN]', 'CINROMIDE [MI]', 'Cinromide (USAN/INN)', 'CINROMIDE [USAN]', 'SCHEMBL35055', 'SCHEMBL35056', 'CHEMBL93233', 'GTPL10256', 'trans 3-bromo-N-ethylcinnamamide', 'BW-122U', 'CHEBI:135038', 'HY-B1274', 'Tox21_112161', 'MFCD00075351', 'NSC335304', 'AKOS008920173', 'Tox21_112161_1', 'CCG-213086', 'NSC 335304', 'trans-3-Bromo-N-ethylcinnamamide, 99%', 'NCGC00164530-02', 'TS-03434', '3-(3-Bromophenyl)-N-ethyl-2-propenamide', 'CS-0013054', 'NS00123098', 'D03513', 'AB01563282_01', 'SR-01000883703', '(2E)-3-(3-Bromophenyl)-N-ethyl-2-propenamide #', 'SR-01000883703-1', 'Q27283342', 'Z30281577', 'trans-3-Bromo-N-ethylcinnamamide, technical grade, 90%', '3-(3-Bromophenyl)-N-ethylpropeneamide', 'CINROMIDE', 'Cinromide', '58473-74-8']	253.010226	2.5436900000000007	positive	mcebio	pluskal_mce_1D1_M14_id
BMUKKTUHUDJSNZ-UHFFFAOYSA-N	BMUKKTUHUDJSNZ	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1	isoxsuprine	"['isoxsuprine', '395-28-8', 'Dilavase', 'Duvadilan', 'Isoxuprine', 'Vasodilian', '4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol', '1-(p-hydroxyphenyl)-1-propanol', 'Benzenemethanol, 4-hydroxy-.alpha.-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-', 'Isoxsuprine (INN)', 'Benzyl alcohol, p-hydroxy-.alpha.-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)-', 'DTXSID9023178', 'Dilator (TN)', 'Duvadilan (Salt/Mix)', 'Vasodilan (Salt/Mix)', 'Prestwick0_000068', 'Prestwick1_000068', 'Prestwick2_000068', 'Prestwick3_000068', 'BSPBio_000255', 'SCHEMBL181079', 'SPBio_002176', 'BPBio1_000281', 'CHEMBL1197051', 'CHEBI:91855', 'BMUKKTUHUDJSNZ-UHFFFAOYSA-N', 'NCGC00018295-02', 'NS00010015', 'D08092', 'EN300-18552793', 'Q1117888', 'BRD-A74269027-003-03-8', '4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol', '4-(1-Hydroxy-2-[(1-methyl-2-phenoxyethyl)amino]propyl)phenol #', '4-(1-hydroxy-2-{[1-methyl-2-(phenyloxy)ethyl]amino}propyl)phenol', '4-[1-hydroxy-2-[(1-methyl-2-phenoxy-ethyl)amino]propyl]phenol', '4-Hydroxy-.alpha.-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]benzyl alcohol', 'p-Hydroxy-.alpha.-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)benzyl alcohol', ""1-(p-Hydroxyphenyl)-2-(1'-methyl-2'-phenoxyethylamino)propanol-2-hydrochloride (Salt/Mix)"", 'erythro-1-(p-Hydroxyphenyl)-2-(.alpha.-methyl-.beta.-phenoxyethylamino)propanol', 'Benzenemethanol, 4-hydroxy-.alpha.-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride', 'Vasosurpine', 'Dilator', 'p-Hydroxy-N-(1-methyl-2-phenoxyethyl)norephedrine', '2-(3-Phenoxy-2-propylamino)-1-(p-hydroxyphenyl)-1-propanol', '1-(4-Hydroxyphenyl)-2-(1-methyl-2-phenoxyethylamino)propanol', '1-(p-Hydroxyphenyl)-2-(1-methyl-2-phenoxyethylamino)-1-propanol', '579-56-6', 'Isoxsuprine hydrochloride', 'Isoxsuprine HCl', 'Isolait', '4-(1-Hydroxy-2-((1-phenoxypropan-2-yl)amino)propyl)phenol hydrochloride', 'Benzenemethanol,4-hydroxy-a-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride', 'MLS000028704', 'DTXSID1045328', '579-56-6 (HCl)', 'SMR000058729', 'vadosilan', 'Duviculine', 'Navilox', 'DTXCID9025328', '34331-89-0', '4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol hydrochloride', 'NSC-757067', 'Duvadilan (TN)', 'Prestwick_500', 'Opera_ID_1429', 'NCGC00016512-01', 'CAS-579-56-6', 'MLS001148084', 'MLS002695887', 'SCHEMBL124661', 'CHEMBL559180', 'CHEBI:31735', 'HMS1568M17', 'HY-B1270', 'Tox21_110467', '4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol;hydrochloride', 's5669', 'AKOS030254697', 'Isoxsuprine hydrochloride (JP17/USP)', 'Tox21_110467_1', 'CCG-220068', 'CS-8212', 'NC00514', 'NCGC00018295-05', 'NCGC00094704-01', 'NCGC00094704-02', 'NCGC00094704-03', 'AS-76145', 'DB-053134', 'FT-0603478', 'Isoxsuprine hydrochloride, analytical standard', 'D01748', 'D81952', 'EN300-18530854', 'SR-01000000272', 'SR-01000000272-2', 'erythro-Isoxsuprine hydrochloride, VETRANAL(TM), analytical standard', '4-(1-Hydroxy-2-((1-phenoxypropan-2-yl)amino)propyl)phenolhydrochloride', '4-(1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl)phenol hydrochloride', '5-METHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRAZOL-3-YL2-CHLORONICOTINATE', 'Isoxsuprine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Isoxsuprine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'isoxsuprine', 'Isoxsuprine hydrochloride', '579-56-6']"	301.167794	1.89167	positive	mcebio	pluskal_mce_1D1_M14_id
QPFYXYFORQJZEC-UHFFFAOYSA-N	QPFYXYFORQJZEC	Nc1nc(N)c(N=Nc2ccccc2)cc1	Nc1nc(N)c(N=Nc2ccccc2)cc1	phenazopyridine	"['phenazopyridine', '94-78-0', 'Gastracid', '3-(Phenylazo)-2,6-pyridinediamine', 'Pyrazofen', 'Pyridiate', '2,6-Pyridinediamine, 3-(phenylazo)-', 'Fenazopiridina', 'Gastrotest', '2,6-Diamino-3-phenylazopyridine', '2,6-Diamino-3-(phenylazo)pyridine', 'Pyridacil', 'Phenazopyridinum', '3-phenyldiazenylpyridine-2,6-diamine', 'Uridinal', 'NSC 145895', 'Baridium', 'Urogesic', 'NSC-145895', '3-(phenyldiazenyl)pyridine-2,6-diamine', 'Pyridine, 2,6-diamino-3-(phenylazo)-', '3-[(E)-phenyldiazenyl]pyridine-2,6-diamine hydrochloride', 'K2J09EMJ52', 'Geridium', 'Viridium', 'CHEBI:71416', 'Gastracid;Gastrotest;NSC 145895', 'Pirid (Salt/Mix)', 'Sedural (Salt/Mix)', 'Urodine (Salt/Mix)', 'Diridone (Salt/Mix)', 'Nefrecil (Salt/Mix)', 'Suladyne (Salt/Mix)', 'Uridinal (Salt/Mix)', 'Di-Azo (Salt/Mix)', 'Mallofeen (Salt/Mix)', 'Phenazopyridine (INN)', 'Pyridacil (Salt/Mix)', 'Eridium', 'Mallophene (Salt/Mix)', 'Pyrazodine (Salt/Mix)', 'Phenazodine (Salt/Mix)', 'NC 150 (Salt/Mix)', 'W 1655 (Salt/Mix)', 'PHENAZOPYRIDINE [INN]', '3-Phenylazo-2,6-pyridinediamine', 'Phenazopyridine [INN:BAN]', 'Fenazopiridina [INN-Spanish]', 'Phenazopyridinum [INN-Latin]', '3-[Phenyldiazenyl]-2,6-pyridinediamine #', 'NSC227115', 'HSDB 3153', 'NCGC00018130-04', 'CAS-136-40-3', 'EINECS 202-363-2', 'BRN 0184497', 'UNII-K2J09EMJ52', 'Phenylazo tablet', 'Fenazopiridina (TN)', 'Spectrum_001013', 'starbld0000241', '2, 3-(phenylazo)-', 'Prestwick0_000752', 'Prestwick1_000752', 'Prestwick2_000752', 'Prestwick3_000752', 'Spectrum2_000017', 'Spectrum3_000544', 'Spectrum4_000474', 'Spectrum5_001403', '3-(2-phenyldiazen-1-yl)pyridine-2,6-diamine', 'CHEMBL1242', 'PHENAZOPYRIDINE [MI]', 'BSPBio_000764', 'BSPBio_002187', 'KBioGR_000948', 'KBioSS_001493', '5-22-14-00711 (Beilstein Handbook Reference)', 'DivK1c_000811', 'PHENAZOPYRIDINE [HSDB]', 'SCHEMBL253232', 'SPBio_000053', 'SPBio_002703', 'PHENAZOPYRIDINE [VANDF]', 'BPBio1_000842', 'GTPL7616', 'CHEMBL1355537', 'CHEMBL1625467', 'DTXSID1023445', 'PHENAZOPYRIDINE [WHO-DD]', 'SCHEMBL14340038', 'HY-B0985A', 'KBio1_000811', 'KBio2_001493', 'KBio2_004061', 'KBio2_006629', 'KBio3_001687', 'WLN: T6NJ BZ CNUNR& FZ', 'NINDS_000811', 'QPFYXYFORQJZEC-FOCLMDBBSA-N', 'BDBM430637', 'HMS3604J12', 'Pyridine,6-diamino-3-(phenylazo)-', 'BDBM50420356', 'NSC145895', 'AKOS003343059', 'AKOS028108443', 'DB01438', 'IDI1_000811', '3-[(E)-phenylazo]pyridine-2,6-diamine', 'NCGC00016402-01', 'NCGC00018130-01', 'NCGC00018130-02', 'NCGC00018130-03', 'NCGC00018130-05', 'NCGC00018130-06', 'NCGC00091334-04', '2,6-Diamino-3-phenylazopyridine, (3E)', 'AC-13546', 'SBI-0051479.P003', '2,6-Pyridinediamine, 3-[(E)-phenylazo]-', '3-[(E)-phenyldiazenyl]pyridine-2,6-diamine', 'CS-0013734', 'FT-0673697', 'NS00005304', 'C07429', 'D08346', 'AB00053519_06', 'AB00053519_07', 'EN300-7477352', 'Q3114549', 'BRD-K76304753-003-05-4', 'BRD-K76304753-003-08-8', '136-40-3', 'Phenazopyridine (hydrochloride)', 'Phenazopyridine hydrochloride', 'Phenazopyridine HCl', 'Pyridium', 'Urodine', 'Mallophene', 'Pyripyridium', 'Azomine', 'Bisteril', 'Diridone', 'Sedural', 'Suladyne', '3-Phenylazo-2,6-diaminopyridine hydrochloride', 'Phenazodine', 'Pyrazodine', 'Azodyne', 'Pirid', 'Phenylazo tablets', 'Di-Azo', 'Phenazopyridine.HCl', 'NC 150', 'Phenazopyridinium chloride', '2,6-Pyridinediamine, 3-(phenylazo)-, monohydrochloride', '3-(phenyldiazenyl)pyridine-2,6-diamine hydrochloride', 'W 1655', 'NCI-C01672', '2,6-Diamino-3-(phenylazo)pyridine monohydrochloride', '2,6-Diamino-3-phenylazopyridine hydrochloride', '2,6-Pyridinediamine, 3-(2-phenyldiazenyl)-, hydrochloride (1:1)', 'NSC-1879', '3-phenyldiazenylpyridine-2,6-diamine;hydrochloride', 'MLS000069507', 'Pyri-Pyridium', 'DTXSID1021118', 'CHEBI:71419', '0EWG668W17', '3-(Phenylazo)-2,6-pyridinediamine hydrochloride', 'component of Sulfid', 'component of Azotrex', 'component of Dolonil', 'NC-150', 'Azosulfisox', 'Mallofeen', 'Nefrecil', 'Pyridivite', 'Pyrizin', 'SMR000058632', 'Urazium', 'Uriplex', 'Phenyl-idium', 'Azo-Standard', 'component of Azo Gantanol', 'W-1655', '2,6-Diamino-3-(phenylazo)pyridine hydrochloride', 'component of Azo-Mandelamine', 'Thiosulfil-A forte', 'Phenazopyridine M hydrochloride', 'Phenyl-idium 200', 'DTXCID801118', 'pyridene', 'Thiosulfil-A', '2, 3-(phenylazo)-, monohydrochloride', 'WLN: T6NJ BZ CNUNR & FZ & GH', 'CCRIS 497', 'Phenylazopyridine hydrochloride', '3-Phenylazo-2,6-diaminopyridine Monohydrochloride', '3-(Phenylazo)-2,6-diaminopyridine hydrochloride', 'Pyridine,6-diamino-3-(phenylazo)-, hydrochloride', 'NSC 1879', 'EINECS 205-243-8', 'Phenazopyridine hydrochloride [USAN]', 'Phenylazodiaminopyridine hydrochloride', 'MFCD00035347', 'Pyridine,6-diamino-3-(phenylazo)-, monohydrochloride', '2,6-DIAMINO-3-(PHENYLAZO)-PYRIDINE HYDROCHLORIDE', '3-[(E)-phenyldiazenyl]pyridine-2,6-diamine;hydrochloride', ""Phenylazo-.alpha.,.alpha.'-diaminopyridine monohydrochloride"", "".beta.-Phenylazo-.alpha.,.alpha.'-diaminopyridine hydrochloride"", 'UNII-0EWG668W17', 'AI3-51273', 'SR-05000001695', '3-(Phenylazo)-2,6-pyridinediamine, hydrochloride', 'Prestwick_158', 'Pyridine, 2,6-diamino-3-(phenylazo)-, hydrochloride', ""Phenylazo-alpha,alpha'-diaminopyridine monohydrochloride"", 'Phenazopyridine hydrochloride [USAN:USP]', 'Opera_ID_1284', 'SCHEMBL19357', 'MLS001074123', 'MLS002222176', 'SPECTRUM1500473', 'phenazopyridine monohydrochloride', 'CHEMBL1201022', 'CHEMBL1606101', '(E)-3-(phenyldiazenyl)pyridine-2,6-diamine hydrochloride', '3-(2-phenyldiazen-1-yl)pyridine-2,6-diamine hydrochloride', 'NSC1879', 'Pyridine, 2,6-diamino-3-(phenylazo)-, monohydrochloride', 'HMS1570G06', 'HMS1920F18', 'Pharmakon1600-01500473', 'ALBB-023228', 'HY-B0985', 'Phenazopyridine hydrochloride (USP)', 'Phenazopyridine hydrochloride(USAN)', 'Tox21_110829', 'Tox21_202153', 'Tox21_302738', 'CCG-39935', 'NSC757267', 's4235', 'AKOS015919909', 'AKOS025401514', 'Tox21_110829_1', 'AC-2036', 'CS-4476', 'KS-1427', 'NSC-227115', 'NSC-757267', 'NCGC00018130-09', 'NCGC00091334-01', 'NCGC00091334-03', 'NCGC00094755-01', 'NCGC00094755-02', 'NCGC00094755-03', 'NCGC00094755-04', 'NCGC00256528-01', 'NCGC00259702-01', 'PHENAZOPYRIDINE HYDROCHLORIDE [MI]', 'PHENAZOPYRIDINE HYDROCHLORIDE [IARC]', 'B0022', 'FT-0603345', 'PHENAZOPYRIDINE HYDROCHLORIDE [MART.]', 'PHENAZOPYRIDINE HYDROCHLORIDE [VANDF]', 'SW196469-3', 'PHENAZOPYRIDINE HYDROCHLORIDE [USP-RS]', 'PHENAZOPYRIDINE HYDROCHLORIDE [WHO-DD]', 'BIM-0051479.0001', 'C19290', 'D05450', 'D88590', 'PHENAZOPYRIDINE HYDROCHLORIDE [ORANGE BOOK]', 'PHENAZOPYRIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-05000001695-2', 'W-108251', 'Q27139594', 'AZO GANTANOL COMPONENT PHENAZOPYRIDINE HYDROCHLORIDE', 'AZO GANTRISIN COMPONENT PHENAZOPYRIDINE HYDROCHLORIDE', 'PHENAZOPYRIDINE HYDROCHLORIDE COMPONENT OF AZO GANTANOL', 'PHENAZOPYRIDINE HYDROCHLORIDE COMPONENT OF AZO GANTRISIN', '3-[(1E)-2-phenyldiazen-1-yl]pyridine-2,6-diamine hydrochloride', 'Phenazopyridine hydrochloride, VETRANAL(TM), analytical standard', 'Phenazopyridine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'phenazopyridine', 'Phenazopyridine (hydrochloride)', '136-40-3']"	213.101445	1.1389600000000002	positive	mcebio	pluskal_mce_1D1_M14_id
WSEQXVZVJXJVFP-UHFFFAOYSA-N	WSEQXVZVJXJVFP	CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2	CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2	citalopram	"['citalopram', '59729-33-8', 'Nitalapram', 'Cipram', 'Celexa', 'Citalopramum', 'Citadur', 'Citalopramum [INN-Latin]', 'Bonitrile', '1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile', '[3H]Citalopram', 'UNII-0DHU5B8D6V', 'EINECS 261-891-1', '0DHU5B8D6V', 'Lu 10-171', '1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile', 'Lu-10-171', 'CHEMBL549', 'Citalopram [USP:INN:BAN]', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile', '1,3-Dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile', 'Cytalopram', 'DTXSID8022826', 'CHEBI:77397', 'HSDB 7042', 'LU-10171B', '5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-', '[3H]-Citalopram', 'Citalopramum (INN-Latin)', 'CITALOPRAM (MART.)', 'CITALOPRAM [MART.]', '5-Isobenzofurancarbonitrile, 1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-', '5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-', '5-Isobenzofurancarbonitrile,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-', 'Citalopram (USP:INN:BAN)', 'CITALOPRAM (USP IMPURITY)', 'CITALOPRAM [USP IMPURITY]', 'Perrigo citalopram', 'SMR000465669', 'Citadur (TN)', 'Citalopram (USP/INN)', '1-[3-(dimethylamino)propyl]-1-(p-fluorophenyl)-5-phthalancarbonitrile', '[3H]Cytalopram', '[3H]Escitalopram', '[3H]Lexapro', 'Citalopramum (Latin)', '1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile', 'CITALOPRAM [MI]', 'CITALOPRAM [INN]', 'Prestwick3_000692', 'SCHEMBL946', 'CITALOPRAM [VANDF]', 'CITALOPRAM [WHO-DD]', 'Lopac0_000258', 'BSPBio_000843', 'MLS000028578', 'MLS006011858', 'BPBio1_000929', 'CHEBI:3723', 'DTXCID802826', 'GTPL4621', 'GTPL7547', 'BDBM25870', 'WSEQXVZVJXJVFP-UHFFFAOYSA-', 'N06AB04', 'PS18 - Citalopram/Norcitalopram', 'HMS2090O09', 'HMS2093A14', 'HMS3259B10', 'AKOS005711003', 'AC-8894', 'CCG-204353', 'DB00215', 'NC00711', 'SDCCGSBI-0050246.P003', '1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carb onitrile', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile', 'MRF-0000302', 'NCGC00015267-04', 'NCGC00015267-05', 'NCGC00015267-07', 'NCGC00015267-09', 'NCGC00015267-11', 'NCGC00015267-12', 'NCGC00015267-20', 'NCGC00025160-02', 'AS-76503', 'SBI-0050246.P002', 'HY-121203', 'AB00513896', 'C3149', 'CS-0081223', 'FT-0657967', 'FT-0660873', 'NS00000035', 'C07572', 'D07704', 'EN300-304884', 'AB00513896-09', 'AB00513896-11', 'AB00513896_12', 'AB00513896_13', 'A832440', 'L001223', 'Q409672', 'SR-01000003129-8', 'BRD-A47598013-004-02-0', 'BRD-A47598013-004-06-1', ""1-(3'-dimethylaminopropyl)-1-(4'-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile"", ""1-(3-(dimethylamino)propyl)-1-(4'-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile"", '1-(3-Dimethylamino-propyl)-1-(4-fluoro-phenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile', '1-[3-(dimethylamino) propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuran carbonitrile', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro[3,4]benzofuran-5-carbonitrile', '5-Cyano-1-(4-fluorophenyl)-1-(3-dimethylaminopropyl)-1,3-dihydro-isobenzofuran', 'rac-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile', 'InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3', '1219908-84-5', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile', 'Citalopram-[d4]', 'Citalopram-[d6]', 'Escitalopram Impurity A', 'ACT02666', 'BBL029066', 'STL058639', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzo[b]furancarbonitrile', '59729-32-7', 'Citalopram (hydrobromide)', 'citalopram hydrobromide', 'Citalopram HBr', 'Cipramil', '1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide', 'Elopram', 'Seropram', 'Bonitrile HBr', 'Nitalapram HBr', 'Lu 10-171-B', 'Lu 10-171 HBr', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide', 'CITALOPRAM, HYDROBROMIDE SALT', 'NSC-758684', 'Citalopram (as hydrobromide)', '1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile hydrobromide', 'I1E9D14F36', '(S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide', 'LU-10-171-B', '59729-32-7 (HBr)', '1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile monohydrobromide', '5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, monohydrobromide', 'Prepram HBr', 'C20H22BrFN2O', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide', 'SMR000326936', 'Citalopram hydrobromide [USAN]', 'SR-01000003129', '1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile monohydrobromide', 'EINECS 261-890-6', 'C20H21FN2O.HBr', 'Apertia', 'Prisdal', 'Lupram', 'Sepram', 'UNII-I1E9D14F36', '1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Hydrobromide', 'Citalopram hydrobromide [USAN:USP]', 'Celexa (TN)', 'MFCD02101306', 'CPD000326936', 'SCHEMBL1118', 'MLS000758293', 'MLS000860078', 'MLS001401376', 'MLS002222294', 'Citalopram hydrobromide (USP)', 'CHEMBL1200781', 'DTXSID40872344', 'Pharmakon1600-01504172', 'Citalopram hydrogen bromide- Bio-X', 'HY-B1287', 'Lu-10-171B', 'CITALOPRAM HYDROBROMIDE [MI]', 'Tox21_500258', 'HB2142', 'NSC758684', 's4749', 'ZD 211', 'ZD-211', 'CITALOPRAM HYDROBROMIDE [HSDB]', 'AKOS005145738', 'AB10921', 'AC-1595', 'BCP9000537', 'CCG-101022', 'CCG-213271', 'CITALOPRAM HYDROBROMIDE [MART.]', 'CITALOPRAM HYDROBROMIDE [VANDF]', 'CS-4735', 'KS-1043', 'LP00258', 'NC00272', 'NSC 758684', 'CITALOPRAM HYDROBROMIDE [USP-RS]', 'CITALOPRAM HYDROBROMIDE [WHO-DD]', 'NCGC00093717-01', 'NCGC00093717-02', 'NCGC00093717-03', 'NCGC00260943-01', 'BC164316', 'Citalopram hydrobromide, >=98% (HPLC)', 'C2370', 'CITALOPRAM HYDROBROMIDE [ORANGE BOOK]', 'EU-0100258', 'FT-0600173', 'CITALOPRAM HYDROBROMIDE [EP MONOGRAPH]', 'CITALOPRAM HYDROBROMIDE [USP IMPURITY]', 'C 7861', 'C75790', 'CITALOPRAM HYDROBROMIDE [USP MONOGRAPH]', 'D00822', 'EN300-122615', 'A832439', 'Q-200865', 'SR-01000003129-2', 'SR-01000003129-4', 'W-105304', 'Citalopram hydrobromide 100 microg/mL in Acetonitrile', 'Q27280253', 'SR-01000003129-10', 'Z1550648760', 'Citalopram Hydrobromide 0.1 mg/ml in Methanol (as free base)', 'Citalopram Hydrobromide 1.0 mg/ml in Methanol (as free base)', 'Citalopram hydrobromide, European Pharmacopoeia (EP) Reference Standard', 'Citalopram hydrobromide, United States Pharmacopeia (USP) Reference Standard', '1-(3-(DIMETHYLAMINO)PROPYL)-1-(P-FLUOROPHENYL)-5-PHTHALANCARBONITRILE MONOHBR', 'Citalopram for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Citalopram Hydrobromide, Pharmaceutical Secondary Standard; Certified Reference Material', '1-(3-Dimethylamino-propyl)-1-(4-fluoro-phenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile hydrobromide', ""1-(3-DIMETHYLAMINOPROPYL)-1-(4'-FLUOROPHENYL)-1, 3-DIHYDROISOBENZOFURAN-5-CARBONITRILE HBR"", ""1-(3-DIMETHYLAMINOPROPYL)-1-(4'-FLUOROPHENYL)-1, 3-DIHYDROISOBENZOFURAN-5-CARBONITRILE HYDROBROMIDE"", '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitril e hydrobromide', '5-ISOBENZOFURANCARBONITRILE, 1-(3-(DIMETHYLAMINO)PROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-, MONOHBR', '5-ISOBENZOFURANCARBONITRILE, 1-[3-(DIMETHYLAMINO)PROPYL]-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-, HYDROBROMIDE (1:1)', '(±)-Citalopram hydrobromide; Lu 10-171', 'citalopram', 'Citalopram (hydrobromide)', '59729-32-7']"	324.163792	3.594140000000002	positive	mcebio	pluskal_mce_1D1_M14_id
QVMNYGOVNWWFKF-UHFFFAOYSA-N	QVMNYGOVNWWFKF	Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2c3cc(-c4ccc(CNCCS(C)(=O)=O)o4)ccc3ncn2)c1	Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2c3cc(-c4ccc(CNCCS(C)(=O)=O)o4)ccc3ncn2)c1	Arry-380	['Arry-380', '937265-83-3', 'Arry380', 'HER2-Inhibitor-1', '6-[5-[[[2-(Methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-quinazolinamine', 'H32S1659ED', '6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine', 'N-(4-((1,2,4)triazolo(1,5-a)pyridin-7-yloxy)-3-methylphenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine', 'UNII-H32S1659ED', '4-QUINAZOLINAMINE, 6-(5-(((2-(METHYLSULFONYL)ETHYL)AMINO)METHYL)-2-FURANYL)-N-(3-METHYL-4-((1,2,4)TRIAZOLO(1,5-A)PYRIDIN-7-YLOXY)PHENYL)-', '4-quinazolinamine, 6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-n-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-', 'HER2 Inhibitor 1', 'CHEMBL4303303', 'SCHEMBL10169911', 'DTXSID00239555', 'BDBM185146', 'HMS3656B04', 'BCP02833', 'EX-A1261', 's2752', 'AKOS026750520', 'BCP9000319', 'CCG-270092', 'CS-0484', 'Discontinued.   Please see B802801', 'SB16599', 'NCGC00346672-01', 'NCGC00346672-06', 'AC-32039', 'HY-10531', 'MS-30296', 'FT-0662289', 'SW220244-1', 'J-519597', 'Q27279578', 'ARRY-380 (analog )', 'Arry-380', 'ARRY-380 (analog )', '937265-83-3']	569.184523	2.0929099999999994	both	mcebio	pluskal_mce_1D1_M15_id
PYEBKOFMWAMBFV-UHFFFAOYSA-O	PYEBKOFMWAMBFV	CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C	CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C	QX-314	['QX-314', 'QX 314', '46ZIF6Y2X9', 'N-ETHYLLIDOCAINE BROMIDE', 'CHEBI:46937', '2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium', '2-((2,6-Dimethylphenyl)amino)-N,N,N-triethyl-2-oxoethanaminium', 'Tocris-1014', 'Lopac-L-5783', 'UPCMLD-DP014', 'UNII-46ZIF6Y2X9', 'Lopac0_000679', 'SCHEMBL93854', 'BSPBio_001471', 'KBioGR_000191', 'KBioSS_000191', 'GTPL2405', 'CHEMBL1180496', 'UPCMLD-DP014:001', 'KBio2_000191', 'KBio2_002759', 'KBio2_005327', 'KBio3_000381', 'KBio3_000382', 'DTXSID10943813', 'Bio2_000191', 'Bio2_000671', 'HMS3742C13', 'QX314', 'Ethanaminium, 2-((2,6-dimethylphenyl)amino)-N,N,N-triethyl-2-oxo-', 'CCG-204765', 'IDI1_033941', 'NCGC00015612-01', 'NCGC00015612-02', 'NCGC00015612-04', 'NCGC00015612-05', 'NCGC00015612-06', 'NCGC00015612-07', 'NCGC00015612-08', 'NCGC00015612-14', 'NCGC00024939-01', 'NCGC00024939-03', 'NCGC00024939-04', 'NCGC00024939-05', 'NCGC00024939-06', 'TRIETHYL((2,6-XYLYLCARBAMOYL)METHYL)AMMONIUM', 'BRD-K56596464-003-01-8', 'BRD-K56596464-004-02-4', 'Q27088501', '[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-triethylazanium', '2-((2,6-DIMETHYLPHENYL)AMINO)-N,N,N-TRIETHYL-2-OXO-ETHANAMINIUM', 'Lidocaine N-ethyl bromide', 'QX 314 bromide', '24003-58-5', '21306-56-9', 'QX-314 (bromide)', 'N-(2,6-Dimethylphenylcarbamoylmethyl)triethylammonium bromide', 'Lidocaine N-ethyl bromide quaternary salt', 'QX-314 BROMIDE', '3OYF1S84EN', 'QX-314 Br', 'UNII-3OYF1S84EN', '[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium;bromide', 'Ethanaminium, 2-((2,6-dimethylphenyl)amino)-N,N,N-triethyl-2-oxo-, bromide (1:1)', '2-(2,6-DIMETHYLPHENYLAMINO)-N,N,N-TRIETHYL-2-OXOETHANAMINIUM BROMIDE', 'ETHANAMINIUM,2-[(2,6-DIMETHYLPHENYL)AMINO]-N,N,N-TRIETHYL-2-OXO-', 'SR-01000075323', 'Ethanaminium, 2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxo-, bromide (1:1)', 'C16H27N2OBr', 'MLS000859919', 'SCHEMBL746069', 'QX-314.Br', 'CHEMBL1255750', '{[(2,6-dimethylphenyl)carbamoyl]methyl}triethylazanium bromide', 'DTXSID001018052', 'HMS1361J13', 'HMS2235P07', 'HMS3262G19', 'HMS3267O03', 'HMS3370A05', 'HMS3402J13', 'HMS3411P16', 'HMS3675P16', 'BCP33056', 'EX-A7613', 'ZAA00358', 'Tox21_500679', 'HB1029', 'MFCD00083182', 'AKOS024456333', 'CCG-221983', 'LP00679', 'MB00591', 'NCGC00094039-01', 'NCGC00094039-02', 'NCGC00261364-01', 'MS-25255', 'SMR000326780', 'QX-314;QX 314 bromide;QX-314.Br', 'HY-101350', 'CS-0021195', 'EU-0100679', 'G12309', 'L 5783', 'J-013978', 'QX-314 - CAS 21306-56-9', 'SR-01000075323-1', 'SR-01000075323-3', 'Lidocaine N-ethyl bromide, analytical standard, for drug analysis', '2-((2,6-Dimethylphenyl)amino)-N,N,N-triethyl-2-oxoethan-1-aminium bromide', '5369-03-9', 'QX-314 (chloride)', 'QX 314 chloride', 'QX-314 Chloride', 'N-(2,6-DIMETHYLPHENYLCARBAMOYLMETHYL)TRIETHYLAMMONIUM CHLORIDE', 'Lidocaine N-ethyl chloride', 'CHEMBL128028', '[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium;chloride', 'Triethyl((2,6-xylylcarbamoyl)methyl)ammonium chloride', 'C16H27N2OCl', 'QX314.Cl', 'SCHEMBL7710130', 'HMS3268L12', 'HMS3413E14', 'HMS3677E14', 'AMMONIUM, TRIETHYL((2,6-XYLYLCARBAMOYL)METHYL)-, CHLORIDE', 'BCP33036', 'BDBM50225706', 'HB1030', 'AKOS024457047', 'QX 314 chloride;QX-314;QX314', 'NCGC00015612-03', 'NCGC00024939-02', 'BQ166045', 'MS-24300', 'HY-108505', 'CS-0029028', 'S7848', '{[(2,6-dimethylphenyl)carbamoyl]methyl}triethylazanium chloride', '2-(2,6-dimethylphenylamino)-N,N,N-triethyl-2-oxoethanaminium chloride', 'QX-314', 'QX-314 (chloride)', '5369-03-9']	263.21179	2.6284100000000006	positive	mcebio	pluskal_mce_1D1_M15_id
CDJNNOJINJAXPV-UHFFFAOYSA-N	CDJNNOJINJAXPV	Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1	Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1	BAY 87-2243	['BAY 87-2243', '1227158-85-1', 'BAY87-2243', 'bay-87-2243', '5XQ7LE6DZG', '1-cyclopropyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-1-yl]methyl]-2-pyridinyl]-piperazine', 'BAY-872243', '5-(1-((2-(4-Cyclopropylpiperazin-1-yl)pyridin-4-yl)methyl)-5-methyl-1H-pyrazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole', '5-[1-[[2-(4-cyclopropylpiperazin-1-yl)pyridin-4-yl]methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole', '1-Cyclopropyl-4-(4-((5-methyl-3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)-1H-pyrazol-1-yl)methyl)-2-pyridinyl)piperazine', 'Piperazine, 1-cyclopropyl-4-(4-((5-methyl-3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)-1H-pyrazol-1-yl)methyl)-2-pyridinyl)-', '1-Cyclopropyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-1-yl]methyl]-2-pyridinyl]piperazine', 'BAY 872243', 'UNII-5XQ7LE6DZG', 'SCHEMBL2359661', 'CHEMBL4303384', 'DTXSID901025725', 'BCP09519', 'EX-A2031', 'BAY872243', 'NSC781016', 'NSC795507', 's7309', 'AKOS026750511', 'CCG-269886', 'NSC-781016', 'NSC-795507', 'NCGC00378636-03', 'AC-33661', 'BS-15014', 'HY-15836', 'C71860', 'BAY 872243; BAY872243; BAY-872243', '1-Cyclopropyl-4-{4-[(5-methyl-3-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}-1H-pyrazol-1-yl)methyl]pyridin-2-yl}piperazine', 'BAY 87-2243', 'BAY 87-2243', '1227158-85-1']	525.210008	2.8223400000000005	positive	mcebio	pluskal_mce_1D1_M15_id
ATUUNJCZCOMUKD-OKILXGFUSA-N	ATUUNJCZCOMUKD	CC1CN(c2ncnc(-c3n[nH]c4c3cc(OC3(C)CC3)cc4)c2)CC(C)O1	C[C@@H]1CN(c2ncnc(-c3n[nH]c4c3cc(OC3(C)CC3)cc4)c2)C[C@H](C)O1	MLI-2	['MLI-2', '1627091-47-7', 'MLi-2 - Bio-X', 'Merck lrrk2 inhibitor-2', '(2S,6R)-2,6-dimethyl-4-(6-(5-(1-methylcyclopropoxy)-1H-indazol-3-yl)pyrimidin-4-yl)morpholine', '(2~{r},6~{s})-2,6-Dimethyl-4-[6-[5-(1-Methylcyclopropyl)oxy-1~{h}-Indazol-3-Yl]pyrimidin-4-Yl]morpholine', 'A1N', 'CHEMBL4098877', 'SCHEMBL16022474', 'GTPL11663', 'CHEBI:132484', 'EX-A4118', 'AKOS030210950', 'AT22709', 'compound 1 [PMID: 28245354]', 'CS-6349', '(2R,6S)-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine', 'AC-36550', 'AS-76747', 'HY-100411', 'S9694', 'Q27225595', 'cis-2,6-dimethyl-4-(6-(5-(1-methylcyclopropoxy)-1H-indazol-3-yl)pyrimidin-4-yl)morpholine', '(2R,6S)-2,6-dimethyl-4-(6-(5-(1-methylcyclopropoxy)-1H-indazol-3-yl)pyrimidin-4-yl)morpholine', 'rel-(2S,6R)-2,6-Dimethyl-4-(6-(5-(1-methylcyclopropoxy)-1H-indazol-3-yl)pyrimidin-4-yl)morpholine', 'rel-3-[6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-pyrimidyl]-5-[(1-methylcyclopropyl)oxy]-1H-indazole', 'J3.645.913A', '5-(1-Methylcyclopropane-1-yloxy)-3-[6-(2beta,6beta-dimethylmorpholine-4-yl)pyrimidine-4-yl]-1H-indazole', 'MLI-2', 'MLi-2', '1627091-47-7']	379.200825	1.91334	both	mcebio	pluskal_mce_1D1_M15_id
VPBYZLCHOKSGRX-UHFFFAOYSA-N	VPBYZLCHOKSGRX	CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1	CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1	KRN-633	"['KRN-633', '286370-15-8', 'KRN 633', 'KRN633', 'K00589a', 'VEGF receptor tyrosine kinase inhibitor III', '1-(2-chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea', 'CHEMBL406381', '1-{2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-propylurea', 'E1V875I8DX', 'VEGFR TYROSINE KINASE INHIBITOR III, KRN633', '1-(2-chloro-4-((6,7-dimethoxyquinazolin-4-yl)oxy)phenyl)-3-propylurea', '1-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-propylurea', ""N-(2-chloro-4-((6,7-dimethoxy-4-quinazolinyl)oxy)phenyl)-N'-propylurea"", ""Urea, N-(2-chloro-4-((6,7-dimethoxy-4-quinazolinyl)oxy)phenyl)-N'-propyl-"", ""Urea, N-[2-chloro-4-[(6,7-dimethoxy-4-quinazolinyl)oxy]phenyl]-N'-propyl-"", ""N-{2-Chloro-4-[(6,7-dimethoxy-4-quinazolinyl)oxy]phenyl}-N'-propylurea"", 'UNII-E1V875I8DX', 'MLS006011285', 'GTPL6057', 'SCHEMBL1249684', 'DTXSID60429551', 'VPBYZLCHOKSGRX-UHFFFAOYSA-N', 'HMS3655O03', 'HMS3673M15', 'AMY14988', 'BCP23436', 'EX-A2087', 'BDBM50375642', 'FD7289', 'MFCD14155620', 's1557', 'AKOS025404943', 'CCG-268853', 'CS-0220', 'SB19356', 'NCGC00346548-01', 'NCGC00346548-03', 'NCGC00346548-07', 'NCGC00346548-10', 'AC-32062', 'AS-73029', 'HY-12060', 'SMR004703035', 'FT-0716166', 'SW219262-1', 'A876675', 'J-017170', 'J-523319', 'Q27089134', ""N-[2-Chloro-4-[(6,7-dmethoxy-4-qunazolnyl)oxy]phenyl]-n'-propylurea"", ""N-{2-Chloro-4-[(6,7-dimethoxy-4-quinazolinyl)oxy]-phenyl}-N'-propylurea"", 'DA-33447', 'KRN-633', 'KRN-633', '286370-15-8']"	416.125133	1.96553	both	mcebio	pluskal_mce_1D1_M15_id
CQERVFFAOOUFEQ-UHFFFAOYSA-N	CQERVFFAOOUFEQ	O=C(c1cc(Br)cnc1)N1CCC(N2CCCC2)CC1	O=C(c1cc(Br)cnc1)N1CCC(N2CCCC2)CC1	1314241-44-5	['1314241-44-5', 'UNC669', 'UNC 669', '(5-bromopyridin-3-yl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone', 'UNC-669', '(5-bromopyridin-3-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone', 'CHEMBL1235119', '3-Bromo-5-[(4-Pyrrolidin-1-Ylpiperidin-1-Yl)carbonyl]pyridine', 'C15H20BrN3O', '(5-bromopyridin-3-yl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone', 'MLS006010250', 'SCHEMBL23682640', 'CHEBI:95085', 'EX-A257', 'UNC0669', 'DTXSID301025591', 'HMS3426C15', 'HMS3653O18', 'UNC 669;UNC-669', 'BCP27815', 'BDBM50341828', 'MFCD26936345', 's7373', 'AKOS010495586', 'CCG-267893', 'SB19336', 'NCGC00347957-01', 'NCGC00347957-09', 'AC-35780', 'AS-55925', 'HY-15839', 'SMR004701326', 'FT-0739051', 'SW220043-1', 'A935152', '5-Bromo-N-(4-(pyrrolidinyl)piperidinyl)nicotinamide', 'Q27166853', '(5-bromo-3-pyridinyl)-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone', '(5-Bromo-3-pyridinyl)[4-(1-pyrrolidinyl)-1-piperidinyl]methanone', '3-BROMO-5-[4-(PYRROLIDIN-1-YL)PIPERIDINE-1-CARBONYL]PYRIDINE', 'P8H', 'DA-46113', '1314241-44-5', 'UNC 669', '1314241-44-5']	337.078974	2.48979	positive	mcebio	pluskal_mce_1D1_M15_id
GMPZPHGHNDMRKL-UHFFFAOYSA-N	GMPZPHGHNDMRKL	CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1	CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1	Balovaptan	['Balovaptan', '1228088-30-9', 'RG7314', 'RO5285119', 'Balovaptan [INN]', 'Balovaptan [USAN]', 'RAX5D5AGV6', '8-chloro-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine', 'RG-7314', 'Ro-5285119', '4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-5,6-dihydro-5-methyl-1-(trans-4-(2-pyridinyloxy)cyclohexyl)-', '8-Chloro-5-methyl-1-((1r,4r)-4-(pyridin-2-yloxy)cyclohexyl)-5,6-dihydro-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine', '8-chloro-5-methyl-1-{trans-4-[(pyridin-2-yl)oxy]cyclohexyl}-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine', 'Balovaptan (USAN/INN)', 'Balovaptan [USAN:INN]', 'UNII-RAX5D5AGV6', 'BALOVAPTAN [WHO-DD]', 'SCHEMBL2471320', 'SCHEMBL3329710', 'SCHEMBL3332136', 'CHEMBL4297183', 'GTPL10615', 'DTXSID101107286', 'BDBM50546439', 'AKOS037648594', 'compound 1 [PMID: 31951127]', 'DB14823', 'SB19643', 'BS-14780', 'HY-109024', 'CS-0030526', 'D11476', 'D80511', '12-chloro-8-methyl-3-[(1r,4r)-4-(pyridin-2-yloxy)cyclohexyl]-2,4,5,8-tetraazatricyclo[8.4.0.0(2),]tetradeca-1(10),3,5,11,13-pentaene', '12-chloro-8-methyl-3-[4-(pyridin-2-yloxy)cyclohexyl]-2,4,5,8-tetraazatricyclo[8.4.0.0(2),]tetradeca-1(14),3,5,10,12-pentaene', '12-chloro-8-methyl-3-[4-(pyridin-2-yloxy)cyclohexyl]-2,4,5,8-tetraazatricyclo[8.4.0.0,tetradeca-1(14),3,5,10,12-pentaene', '8-Chloro-5,6-dihydro-5-methyl-1-[trans-4-(2-pyridinyloxy)cyclohexyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine', '8-Chloro-5-methyl-1-(trans-4-(2-pyridinyloxy)cyclohexyl)-5,6-dihydro-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine', '8-CHLORO-5-METHYL-1-(TRANS-4-(PYRIDIN-2-YLOXY)CYCLOHEXYL)-5,6-DIHYDRO-4H-(1,2,4)TRIAZOLO(4,3-A)(1,4)BENZODIAZEPINE', 'Balovaptan', 'Balovaptan', '1228088-30-9']	409.166938	3.549750000000002	positive	mcebio	pluskal_mce_1D1_M15_id
MAASHDQFQDDECQ-UHFFFAOYSA-N	MAASHDQFQDDECQ	O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc12	O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc12	93718-83-3	['93718-83-3', 'NSC 95397', '2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione', 'NSC-95397', '2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione', 'NSC95397', 'MLS002153403', 'CHEMBL429095', '2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione', 'SMR001230781', 'SR-01000075930', 'Tocris-1547', 'Lopac-N-1786', 'Lopac0_000629', 'BSPBio_001155', 'KBioGR_000495', 'KBioSS_000495', 'cid_262093', 'SCHEMBL2530685', 'CHEBI:93193', 'KBio2_000495', 'KBio2_003063', 'KBio2_005631', 'KBio3_000909', 'KBio3_000910', 'DTXSID10294236', 'Bio2_000408', 'Bio2_000888', 'HMS1362I17', 'HMS1792I17', 'HMS1990I17', 'HMS3261N20', 'HMS3268C19', 'HMS3403I17', 'HMS3412J11', 'HMS3676J11', 'BCP32686', 'Tox21_500629', 'BDBM50208827', 'EI-309', 's6777', 'AKOS015856811', '1, 2,3-bis[(2-hydroxyethyl)thio]-', 'CCG-204717', 'LP00629', 'SDCCGSBI-0050610.P002', 'IDI1_002163', 'NCGC00015729-01', 'NCGC00015729-02', 'NCGC00015729-03', 'NCGC00015729-04', 'NCGC00015729-05', 'NCGC00015729-06', 'NCGC00015729-07', 'NCGC00015729-08', 'NCGC00025211-01', 'NCGC00025211-02', 'NCGC00025211-03', 'NCGC00025211-04', 'NCGC00025211-05', 'NCGC00261314-01', 'AS-81945', 'NCI60_042120', 'NSC95397; NSC 95397', 'N1786 (NSC95397)', 'HY-108543', 'BB 0237270', 'CS-0029113', 'EU-0100629', 'FT-0677483', 'NSC 95397, >=97% (HPLC)', 'E84779', 'N 1786', 'EN300-18388556', '2,3-bis[(2-Hydroxyethyl)thio]-1,4-naphthoquinone', '2,3-bis[(2-Hydroxyethyl)thiol]-1,4-naphthoquinone', 'SR-01000075930-1', 'SR-01000075930-3', 'SR-01000075930-7', 'SR-01000075930-8', 'BRD-K68143200-001-02-6', 'Q27164911', '2,3-Bis-(2-hydroxy-ethylsulfanyl)-[1,4]naphthoquinone', '2,3-bis[(2-hydroxyethyl)sulfanyl]-1,4-dihydronaphthalene-1,4-dione', '93718-83-3', 'NSC 95397', '93718-83-3']	310.033351	1.61878	negative	mcebio	pluskal_mce_1D1_M15_id
YKCMCIWNASWOOP-QFIPXVFZSA-N	YKCMCIWNASWOOP	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN	CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN	Philanthotoxin-74	['Philanthotoxin-74', 'CHEMBL213645', 'BDBM50194110', '(S)-N-(1-(7-(4-aminobutylamino)heptylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)butyramide', '1227301-51-0', 'Philanthotoxin 74 dihydrochloride', 'Philanthotoxin 74', '401601-12-5', 'PhTx-74 HCl', 'phtx-74 dihydrochloride', 'Philanthotoxin 74 (hydrochloride)', '(S)-N-(1-((7-((4-aminobutyl)amino)heptyl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)butyramide dihydrochloride', 'N-[(2S)-1-[7-(4-aminobutylamino)heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide;dihydrochloride', '(S)-N-[7-[(4-Aminobutyl)amino]heptyl]-4-hydroxy-alpha-[(1-oxobutyl)amino]benzenepropanamide dihydrochloride', 'Benzenepropanamide, N-[7-[(4-aminobutyl)amino]heptyl]-4-hydroxy-alpha-[(1-oxobutyl)amino]-, hydrochloride (1:2), (alphaS)-', 'PHTX-74', 'Philanthotoxin-7,4', 'PhTx 74 dihydrochloride', 'C24H42N4O3.2HCl', 'SCHEMBL2018664', 'DTXSID50673102', 'CHEBI:184087', 'HB0499', 'AKOS024457286', 'CS-7860', 'HY-104020A', 'AS-77383', 'N-{7-[(4-Aminobutyl)amino]heptyl}-Nalpha-butanoyl-L-tyrosinamide--hydrogen chloride (1/2)', '(S)-N-[7-[(4-Aminobutyl)amino]heptyl]-4-hydroxy-?-[(1-oxobutyl)amino]benzenepropanamide dihydrochloride', 'Benzenepropanamide, N-[7-[(4-aminobutyl)amino]heptyl]-4-hydroxy-a-[(1-oxobutyl)amino]-, hydrochloride (1:2), (aS)-', 'Philanthotoxin-74', 'Philanthotoxin 74 dihydrochloride', '1227301-51-0']	434.325691	2.097680000000001	both	mcebio	pluskal_mce_1D1_M15_id
OVRNWJYZCIAMGV-FQEVSTJZSA-N	OVRNWJYZCIAMGV	N#Cc1ccc(C2(C3CC3)c3c(ccc(Cl)c3)NC(=O)N2CC(F)(F)F)cc1	N#Cc1ccc([C@]2(C3CC3)c3c(ccc(Cl)c3)NC(=O)N2CC(F)(F)F)cc1	TTA-Q6(isomer)	['TTA-Q6(isomer)', '910484-32-1', 'HY-10388A', 'AKOS040740467', 'MS-26945', 'CS-0045290', 'A856967', '4-[(4R)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile', 'TTA-Q6(isomer)', 'TTA-Q6(isomer)', '910484-32-1']	405.085574	4.730340000000003	negative	mcebio	pluskal_mce_1D1_M15_id
VZWXNOBHWODXCW-ZOBUZTSGSA-N	VZWXNOBHWODXCW	O=C(CCCCC1SCC2NC(=O)NC21)NCCc1ccc(O)cc1	O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCc1ccc(O)cc1	Biotinyl tyramide	['Biotinyl tyramide', '41994-02-9', 'N-(4-Hydroxyphenethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide', '1H-Thieno[3,4-d]iMidazole-4-pentanaMide, hexahydro-N-[2-(4-hydroxyphenyl)ethyl]-2-oxo-, (3aS,4S,6aR)-', '(3aS,4S,6aR)-Hexahydro-N-[2-(4-hydroxyphenyl)ethyl]-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide', '5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]pentanamide', 'Biotin-tyramide', 'Biotinyltyramide', 'biotinyl tyramine', 'Probes2_000007', 'SCHEMBL4315244', 'Biotinyl tyramide, >=97% (HPLC)', 'MFCD27953026', 'AKOS026745735', 'BS-17056', 'HY-125658', 'CS-0092911', 'D70062', '[3aS-(3aalpha,4beta,6aalpha)]-Hexahydro-N-[2-(4-hydroxyphenyl)ethyl]-2-oxo-, 1H-thieno[3,4-d]imidazole-5-pentanamide', 'Biotin-Phenol', 'STL544773', 'N-[2-(4-hydroxyphenyl)ethyl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide', 'Biotinyl tyramide', 'Biotinyl tyramide', '41994-02-9']	363.161663	1.2595799999999997	both	mcebio	pluskal_mce_1D1_M16_id
VQKSCYBKUIDZEI-STQMWFEESA-N	VQKSCYBKUIDZEI	CC(C)(CC(=O)N1CCCC1)NCC(=O)N1CC(F)CC1C#N	CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	DBPR108	['DBPR108', 'DBPR-108', '1186426-66-3', 'Prusogliptin', 'E329HG23ZT', '(2S,4S)-1-(2-((1,1-Dimethyl-3-oxo-3-(1-pyrrolidinyl)propyl)amino)acetyl)-4-fluoro-2-pyrrolidinecarbonitrile', 'CHEMBL1082462', '(2S,4S)-4-fluoro-1-[2-[(2-methyl-4-oxo-4-pyrrolidin-1-ylbutan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile', '(2S,4S)-4-fluoro-1-((2-methyl-4-oxo-4-(pyrrolidin-1-yl)butan-2-yl)glycyl)pyrrolidine-2-carbonitrile', 'UNII-E329HG23ZT', 'PRUSOGLIPTIN [INN]', 'SCHEMBL2401277', 'VQKSCYBKUIDZEI-STQMWFEESA-N', 'BDBM50320120', 'AKOS030526298', 'CS-3825', 'NCGC00485889-01', 'HY-12528', 'MS-24846', 'D83651', 'Q27276810', '(2S,4S)-1-[2-(1,1-dimethyl-3-oxo-3-pyrrolidin-1-yl-propylamino)-acetyl]-4-fluoro-pyrrolidine-2-carbonitrile', '(2S,4S)-4-FLUORO-1-(((2-METHYL-4-OXO-4-(PYRROLIDIN-1- YL)BUTAN-2-YL)AMINO)ACETYL)PYRROLIDINE-2-CARBONITRILE', '(2S,4S)-4-fluoro-1-(2-(2-methyl-4-oxo-4-(pyrrolidin-1-yl)butan-2-ylamino)acetyl)pyrrolidine-2-carbonitrile', '(2S,4S)-4-fluoro-1-(2-{[2-methyl-4-oxo-4-(pyrrolidin-1-yl)butan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile', '2-PYRROLIDINECARBONITRILE, 1-(2-((1,1-DIMETHYL-3-OXO-3-(1-PYRROLIDINYL)PROPYL)AMINO)ACETYL)-4-FLUORO-, (2S,4S)-', 'Prusogliptin [WHO-DD]', 'DBPR108', 'DBPR108', '1186426-66-3']	324.196154	0.8296800000000002	positive	mcebio	pluskal_mce_1D1_M16_id
MUENOTXSRZEFJV-UHFFFAOYSA-N	MUENOTXSRZEFJV	N#Cc1cc(F)c(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)cc1	N#Cc1cc(F)c(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)cc1	PF-4989216	['PF-4989216', '1276553-09-3', '4-(4-cyano-2-fluorophenyl)-2-morpholino-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile', 'CHEMBL2017654', '4-(4-cyano-2-fluorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile', 'PF4989216', 'SCHEMBL20768081', 'BBC55309', 'BCP15976', 'EX-A2310', 'BDBM50380321', 'NSC777877', 's7675', 'AKOS030526379', 'CCG-268405', 'CS-5205', 'NSC-777877', 'NCGC00475739-02', 'HY-13864', 'MS-26219', 'PF 4989216', 'A921978', 'PF-4989216', 'PF-4989216', '1276553-09-3']	380.085558	1.66919	negative	mcebio	pluskal_mce_1D1_M16_id
UASIRTUMPRQVFY-UHFFFAOYSA-N	UASIRTUMPRQVFY	O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1	O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1	ML221	['ML221', '877636-42-5', 'ML 221', '4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate', '[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate', 'CHEMBL2158347', '5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one', 'ML-221', 'MLS003389520', 'GTPL6282', 'SCHEMBL17326564', 'CHEBI:92965', 'HMS3749G21', 'BCP28945', 'CKB63642', 'EX-A2798', 'BDBM50393964', 's8695', 'AKOS016372065', 'CCG-268469', 'SB19613', 'AC-36271', 'AS-16633', 'SMR002078184', 'HY-103254', 'CS-0026651', 'C76891', 'MLS-0437359.0001', 'MLS-0437359.0002', 'AB00687545-01', 'SR-01000020403', 'SR-01000020403-1', 'Q27087039', 'F2510-0124', 'J3.654.307H', 'ML221', 'ML221', '877636-42-5']	385.036856	2.688940000000001	positive	mcebio	pluskal_mce_1D1_M16_id
AJBBEYXFRYFVNM-UHFFFAOYSA-N	AJBBEYXFRYFVNM	CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O	CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O	MRS 1754	['MRS 1754', '264622-58-4', 'MRS1754', 'MRS-1754', 'N-(4-Cyanophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy)acetamide', 'N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide', '7E435V2DAH', 'CHEMBL273807', 'N-(4-Cyanophenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-acetamide', 'N-(4-cyanophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide', 'Acetamide, N-(4-cyanophenyl)-2-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy)-', 'Acetamide, N-(4-cyanophenyl)-2-(4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy)-', 'Acetamide, N-(4-cyanophenyl)-2-[4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-', '[3H]MRS1754', '[3H]-MRS1754', 'NCGC00015689-01', 'Lopac-M-6316', 'UNII-7E435V2DAH', 'Lopac0_000729', 'GTPL449', 'GTPL453', 'MLS002153324', 'SCHEMBL1222380', 'CHEBI:93269', 'DTXSID80424967', 'HMS2230A06', 'HMS3268F13', 'HMS3373J21', 'HMS3742I17', 'BCP31360', 'EX-A7320', 'BDBM50086170', 's6693', 'AKOS024457276', 'CCG-204814', 'EX-3306', 'MRS-1754; MRS 1754', 'NCGC00015689-02', 'NCGC00015689-03', 'NCGC00015689-04', 'NCGC00094075-01', 'NCGC00094075-02', 'NCGC00094075-03', 'AS-80780', 'HY-14121', 'SMR001230737', 'CS-0003210', 'EU-0100729', 'M 6316', 'L000415', 'SR-01000076213', 'J-016440', 'SR-01000076213-1', 'BRD-K72024482-001-01-3', 'Q27087766', '8-[4-[((4-Cyanophenyl)carbamoylmethyl)oxy]phenyl]-1,3-di(n-propyl)xanthine', '8-[4-[((4-Cyanophenyl)carbamoylmethyl)oxy]phenyl]-1,3-di(n-propyl)xanthine  hydrate', '8-[4-[((4-Cyanophenyl)carbamoylmethyl)oxy]phenyl]-1,3-di(n-propyl)xanthine hydrate', 'N-(4-cyanophenyl)-2-[4-(2, 6-dioxo-1, 3-dipropyl-7H-purin-8-yl)phenoxy]acetamide', '(4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl ester', 'N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide', 'N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide(MRS-1754)', 'MRS 1754', 'MRS 1754', '264622-58-4']	486.201553	3.356090000000002	negative	mcebio	pluskal_mce_1D1_M16_id
BCSBXWKRZUPFHW-UHFFFAOYSA-N	BCSBXWKRZUPFHW	N#Cc1c2cc(NC(=O)c3cccs3)ccn2c2nc3ccccc3nc12	N#Cc1c2cc(NC(=O)c3cccs3)ccn2c2nc3ccccc3nc12	HI-TOPK-032	['HI-TOPK-032', '487020-03-1', 'HI TOPK 032', 'N-(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)thiophene-2-carboxamide', 'N-(12-Cyanindolizino[2,3-b]quinoxalin-2-yl)-2-thiophenecarboxamide', 'VH977A8H53', 'N-(12-Cyanoindolizino(2,3-b)quinoxalin-2-yl)-2-thiophenecarboxamide', '2-Thiophenecarboxamide, N-(12-cyanoindolizino(2,3-b)quinoxalin-2-yl)-', 'HI-TOPK-32', 'N-(12-Cyanoindolizino[2,3-b]quinoxalin-2-yl)-2-thiophenecarboxamide', 'UNII-VH977A8H53', 'SCHEMBL15270774', 'DTXSID00365681', 's6882', 'AKOS005476059', 'CS-6900', 'NCGC00379159-05', 'NCGC00379159-06', '799819-78-6', 'AS-16541', 'HY-101550', 'A899719', 'HI-TOPC-032', 'STK548195', 'J3.626.778J', 'HI-TOPK-032', 'HI-TOPK-032', '487020-03-1']	369.068431	2.660100000000001	both	mcebio	pluskal_mce_1D1_M16_id
ANNRUWYFVIGKHA-UHFFFAOYSA-N	ANNRUWYFVIGKHA	CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12	CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12	195055-03-9	['195055-03-9', 'R121919', '3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine', 'R-121919', 'NBI-30775', 'NBI 30775', 'CHEMBL309138', 'G82N555U1N', 'R 121919', 'Pyrazolo(1,5-a)pyrimidin-7-amine, 3-(6-(dimethylamino)-4-methyl-3-pyridinyl)-2,5-dimethyl-n,N-dipropyl-', 'R-121,919', '3-[6-(dimethylamino)-4-methylpyridin-3-yl]-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine', 'UNII-G82N555U1N', 'ANNRUWYFVIGKHA-UHFFFAOYSA-N', 'GTPL3520', 'SCHEMBL5600844', 'DTXSID00173162', 'HMS3746O07', 'BCP23964', 'NBI30775', 'BDBM50116105', 'AKOS016002213', 'AB21702', 'CS-6231', 'HY-14127', 'MS-26233', 'FT-0767007', 'A925135', 'Q27088503', 'R121919;R 121919;R-121919;NBI30775', '[3-(6-Dimethylamino-4-methyl-pyridin-3-yl)-2,5-dimethyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]-dipropyl-amine', '[3-(6-Dimethylamino-4-methyl-pyridin-3-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-dipropyl-amine', '3-(6-dimethylamino-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[5,1-b]pyrimidin-7-amine', '3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine', '3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-2,5-dimethyl-N,N-dipropylpyrazolo[2,3-a]-pyrimidin-7-amine', '3-[6-(dimethylamino)-4-methyl-pyrid-3-yl]-2,5-dimethyl-n,n-dipropyl-pyrazolo[2,3-a]pyrimidin-7-amine', 'DB-065875', 'A13535', '3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-2,5-dimethyl-n,n-dipropyl-pyrazolo[2,3-a]pyrimidine-7-amine', '195055-03-9', 'R121919', '195055-03-9']	380.268845	2.889380000000001	positive	mcebio	pluskal_mce_1D1_M16_id
RGWJKANXFYJKHN-UHFFFAOYSA-N	RGWJKANXFYJKHN	O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1	O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1	37988-18-4	"['37988-18-4', 'LM22A-4', 'LM 22A4', '1-N,3-N,5-N-tris(2-hydroxyethyl)benzene-1,3,5-tricarboxamide', 'LM-22A4', 'LM 22A4, Potent TrkB agonist', 'MFCD00382831', 'LM22a4', '5GCL3P6AF5', 'CBDivE_006973', 'SCHEMBL3321012', 'CHEMBL4303415', 'DTXSID201045819', ""N,N',N''-Tris(2-hydroxyethyl)-1,3,5-benzenetricarboxamide"", 'AKOS024458250', 'CS-6037', 'NCGC00387179-04', 'AS-16415', 'HY-100673', 'FT-0696688', 'SR-01000197745', 'SR-01000197745-1', ""N,N',N''Tris(2-hydroxyethyl)-1,3,5-benzenetricarboxamide"", ""1,3,5-Benzenetricarboxamide, N,N',N''-tris(2-hydroxyethyl)-"", '1,3,5-Benzenetricarboxamide, N1,N3,N5-tris(2-hydroxyethyl)-', 'N1,N3,N5-Tris(2-hydroxyethyl)-1,3,5-benzenetricarboxamide', 'N1,N3,N5-TRIS(2-HYDROXYETHYL)BENZENE-1,3,5-TRICARBOXAMIDE', 'LM-22A-4', ""N,N\\',N\\'\\'-Tris(2-hydroxyethyl)-1,3,5-benzenetricarboxamide"", '37988-18-4', 'LM22A-4', '37988-18-4']"	339.143035	-2.311229999999997	both	mcebio	pluskal_mce_1D1_M16_id
UVUYWJWYRLJHEN-UHFFFAOYSA-N	UVUYWJWYRLJHEN	Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1	Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1	JNJ-37822681	['JNJ-37822681', '935776-74-2', '3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-', 'GJB2URS7NJ', 'CHEMBL3234237', 'UNII-GJB2URS7NJ', 'N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine', 'N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-amine', 'UVUYWJWYRLJHEN-UHFFFAOYSA-N', 'SCHEMBL1022639', 'BDBM50003063', 'AKOS040748628', 'DB12579', 'NCGC00386644-01', 'TS-08555', 'NS00072136', 'EN300-1700043', 'Q27279124', 'Z1558691527', '2108806-02-4', 'JNJ-37822681 (dihydrochloride)', 'JNJ-37822681 dihydrochloride', 'Y3XCP46PA8', 'JNJ37822681dihydrochloride', 'JNJ 37822681 dihydrochloride', '3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-, hydrochloride (1:2)', 'N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-amine dihydrochloride', 'UNII-Y3XCP46PA8', 'HY-111066A', 'MS-28021', 'CS-0099689', 'E98972', 'EN300-1700042', 'N-(1-(3,4-difluorobenzyl)piperidin-4-yl)-6-(trifluoromethyl)pyridazin-3-amine', 'N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine;dihydrochloride', 'N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-aminedihydrochloride', 'JNJ-37822681', 'JNJ-37822681 (dihydrochloride)', '2108806-02-4']	372.137338	3.360070000000001	both	mcebio	pluskal_mce_1D1_M16_id
WELBJLUKWAJOQV-UHFFFAOYSA-N	WELBJLUKWAJOQV	CCOc1c(Nc2ncc3c(n2)N(C2CCCC2)CCC(=O)N3C)ccc(N2CCC(O)CC2)c1	CCOc1c(Nc2ncc3c(n2)N(C2CCCC2)CCC(=O)N3C)ccc(N2CCC(O)CC2)c1	Mps1-IN-2	['Mps1-IN-2', '1228817-38-6', '9-cyclopentyl-2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one', '9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[5,4-b][1,4]diazepin-6(7H)-one', '9-cyclopentyl-2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-b][1,4]diazepin-6-one', 'MPS1IN2', 'Scaffold, B13', 'SCHEMBL618437', 'CHEMBL3974629', 'BDBM36486', 'CHEBI:188690', 'BCP19164', 'EX-A1000', 'MFCD28167735', 'AKOS026750230', 'Mps1-IN-2, >=98% (HPLC)', 'NCGC00386761-02', 'AC-35935', 'HY-13994', 'MS-28940', 'FT-0735611', 'A906645', '9-Cyclopentyl-2-((2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl)amino)-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4]diazepin-6-one', '9-cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenylamino)-5-methyl-8,9-dihydro-5h-pyrimido[4,5-b][1,4]diazepin-6(7h)-one', '9-Cyclopentyl-2-[[2-ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,7,8,9-tetrahydro-5-methyl-6H-pyrimido[4,5-b][1,4]diazepin-6-one', 'DA-47027', '2-[[2-Ethoxy-4-(4-hydroxypiperidino)phenyl]amino]-5-methyl-9-cyclopentyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepine-6(7H)-one', 'Mps1-IN-2', 'Mps1-IN-2', '1228817-38-6']	480.284889	1.3300400000000006	positive	mcebio	pluskal_mce_1D1_M16_id
KSGXQBZTULBEEQ-UHFFFAOYSA-N	KSGXQBZTULBEEQ	CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1	CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1	ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate	"[""ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", ""ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", 'MLS006010034', 'KSGXQBZTULBEEQ-UHFFFAOYSA-N', 'HMS3655H04', 'BCP02864', 'AKOS026749886', 'NCGC00262929-02', 'SMR004701211', 'SW219397-1', '1-methyl-[n-[4-(n-n-hexyloxycarbonylamidino)phenyl]aminomethyl]benzimidazol-5-yl-carboxylic acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide', '1-methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide', '1-Methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide', '1-methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]amino methyl]benzimidazol-5-yl-carboxylicacid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl) amide', 'ethyl 3-[(2-{[4-(hexyloxycarbonylamino-imino-methyl)-phenylamino]-methyl}-1-methyl-1H-benzimidazole-5-carbonyl)-pyridin-2-yl-amino]-propionate', 'Dabigatran etexilate mesylate', '211915-06-9', 'Dabigatran etexilate', 'BIBR 1048', 'BIBR 1048 BS RS1', 'DTXSID4057681', '2E18WX195X', '1610666-09-5', 'Hexyl 2-(4-(((5-((3-ethoxy-3-oxopropyl)(pyridin-2-yl)carbamoyl)-1-methyl-1H-benzo[d]imidazol-2-yl)methyl)amino)benzylidene)hydrazinecarboxylate', 'Ethyl 3-(((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate', 'ethyl 3-(1-{2-[({4-[amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate', 'Ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate', 'dabigatran-etexilate', 'Dabigatran etexilate [INN]', 'Dabigatran etexilate- Bio-X', 'UNII-2E18WX195X', 'GTPL6379', 'DTXCID5031470', 'AMY4198', 'DABIGATRAN ETEXILATE [MI]', 'HMS3744O05', 'DABIGATRAN ETEXILATE [USAN]', 'DABIGATRAN ETEXILATE [VANDF]', 'Tox21_113924', 'DABIGATRAN ETEXILATE [MART.]', 'MFCD18385005', 'DABIGATRAN ETEXILATE [WHO-DD]', 'PRADAXA (DABIGATRAN ETEXILATE)', 'AKOS015951090', 'Dabigatran etexilate [USAN:INN:BAN]', 'CCG-270280', 'CS-0530', 'DB06695', 'SB19225', 'NCGC00262929-01', 'AC-22314', 'BD164344', 'HY-10274', 'DB-066446', 'CAS-211915-06-9', 'D5904', 'FT-0650701', 'EC 606-722-8', 'EN300-1708005', 'Z2235811583', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER', '1019206-66-6', 'beta-Alanin,N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-ethylester', 'beta-Alanine, N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester', 'Ethyl 3-[[[4-[[[(hexyloxyl)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino] propanoate (INN)', 'Ethyl 3-{[(2-{[(4-{[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate', ""ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", 'Dabigatran etexilate', '211915-06-9']"	627.316917	4.248830000000003	both	mcebio	pluskal_mce_1D1_M17_id
QGJUIPDUBHWZPV-SGTAVMJGSA-N	QGJUIPDUBHWZPV	N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2	N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2	Saxagliptin	['Saxagliptin', 'Onglyza', '361442-04-8', 'BMS-477118', 'Saxagliptin [INN]', 'BMS 477118', 'OPC-262', 'Saxagliptin anhydrous', '8I7IO46IVQ', 'CHEMBL385517', 'DTXSID7048580', 'CHEBI:71272', '(1S,3S,5S)-2-((2S)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile', '(1S,3S,5S)-2-((2S)-Amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl)-2-azabicyclo(3.1.0)hexane-3-carbonitrile', '(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile', '(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile', '1073057-20-1', 'UNII-8I7IO46IVQ', 'Saxagliptine', 'HSDB 8199', 'OPC 262', 'NCGC00242597-01', 'SAXAGLIPTIN [MI]', 'Saxagliptin (USAN/INN)', 'SCHEMBL17168', 'SAXAGLIPTIN [WHO-DD]', 'MLS006011223', 'GTPL6316', 'DTXCID3028506', 'SCHEMBL20243458', 'BDBM11542', 'QGJUIPDUBHWZPV-SGTAVMJGSA-N', 'HMS3264P11', 'Pharmakon1600-01502500', 'Tox21_112908', 'BDBM50225074', 'NSC760407', 's1540', 'Saxagliptin (BMS-477118,Onglyza)', 'AKOS015896547', 'AC-6008', 'CCG-213084', 'CCG-267647', 'CS-0650', 'DB06335', 'EX-7795', 'NCGC00242597-02', 'NCGC00242597-10', '2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1S,3S,5S)-', 'HY-10285', 'SMR004702984', 'AM20090693', 'CAS-361442-04-8', 'D08996', 'EN300-761487', 'AB01562984_01', 'AB01562984_02', 'Q3121121', 'BRD-A81513827-001-03-6', 'Z2235802036', '(S)-3-Hydroxyadamantylglycine-L-cis-4,5-methanoprolinenitrile TFA salt', '(1S,6S)-2-(2-adamantan-1-yl-2-amino-acetyl)-2-aza-bicyclo[3.1.0]hexane-3-carbonitrile', '(1S,3S,5S)-2-((2S)-AMINO(3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)ACETYL)-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE', '(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid', '(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-1-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile', '(1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1-yl)-acetyl]-2-aza-bicyclo[3.1.0]hexane-3-carbonitrile', '2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-AMINO(3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)ACETYL), (1S,3S,5S)-', '2-Azabicyclo(3.1.0)hexane-3-carbonitrile, 2-((2S)-amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl) , (1S,3S,5S)-', '2-Azabicyclo[3.1.0]hexane-3-carbonitrile,2-[(2S)-amino(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1S,3S,5S)-', 'BMS477118', '945667-22-1', '(1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile', 'Saxagliptin - BMS-477118', 'MFCD12756398', 'Saxagliptin', 'Saxagliptin', '361442-04-8']	315.194677	1.157979999999999	positive	mcebio	pluskal_mce_1D1_M17_id
YSTVFDAKLDMYCR-NDEPHWFRSA-N	YSTVFDAKLDMYCR	Cc1c(N(C)C)ccc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1	Cc1c(N(C)C)ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1	PD123319	['PD123319', '130663-39-7', 'PD 123319', 'PD-123319', 'CHEBI:61014', '(6S)-1-[4-(dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid', '1H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-, (6S)-', 'CHEMBL157946', 'Epitope ID:140138', 'GTPL597', 'SCHEMBL668525', 'CHEMBL321820', 'DTXSID80926850', 'BCP08027', 'EX-A2290', 'BDBM50282396', 's7098', 'AKOS030526087', 'CCG-269765', 'CS-1548', '(6S)-1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid', '(S)-1-(4-(dimethylamino)-3-methylbenzyl)-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid', 'AC-33098', 'HY-10259', 'TS-09244', 'SW220127-1', 'Q27088258', '(6S)-1-[(4-dimethylamino-3-methylphenyl)methyl]-5-[2,2-di(phenyl)acetyl]-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic acid', '(6s)1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1h-imidazo[4,5-c]pyridine-6-carboxylic acid', '(S)-1-(4-Dimethylamino-3-methyl-benzyl)-5-diphenylacetyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid', 'PD 123,319', 'A13201', '136676-91-0', 'PD 123319 (ditrifluoroacetate)', 'PD 123319 ditrifluoroacetate', 'PD123319 Ditrifluoroacetate', '(6S)-1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid;2,2,2-trifluoroacetic acid', '(S)-1-(4-(Dimethylamino)-3-methylbenzyl)-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid compound with 2,2,2-trifluoroacetic acid (1:2)', 'PD 123,319 di(trifluoroacetate) salt hydrate', 'NCGC00025373-01', 'Tocris-1361', 'PD123319Ditrifluoroacetate', 'HMS3412I14', 'HMS3676I14', 'PD-123319 TFA', 'BCP16338', 'BCP21086', 'EX-A4200', 'HY-10259A', 'AKOS024456548', 'CS-1547', '1H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-, (6S)-, 2,2,2-trifluoroacetate (1:2)', 'AS-75299', 'P-245', 'C72465', 'SR-01000597943', 'J-005845', 'SR-01000597943-1', '(6S)-1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid;2,2,2-trifluoroacetic acid.', '(6S)-1-{[4-(dimethylamino)-3-methylphenyl]methyl}-5-(2,2-diphenylacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; bis(trifluoroacetic acid)', '(S)-1-(4-Dimethylamino-3-methyl-benzyl)-5-diphenylacetyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid ditrifluoroacetate', '1-[[4-(DIMETHYLAMINO)-3-METHYLPHENYL]METHYL]-5-(DIPHENYLACETYL)-4,5,6,7-TETRAHYDRO-1H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLIC ACID DITRIFLUOROACETATE', 'PD123319', 'PD 123319 (ditrifluoroacetate)', '136676-91-0']	508.247441	3.766950000000002	negative	mcebio	pluskal_mce_1D1_M17_id
ODLGMSQBFONGNG-JVZYCSMKSA-N	ODLGMSQBFONGNG	[N-]=[N+]=NC1(CO)OC(n2ccc(N)nc2=O)C(O)C1O	[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	4'-Azidocytidine	"[""4'-Azidocytidine"", '478182-28-4', 'R-1479', 'R1479', ""4'-c-azidocytidine"", ""Cytidine, 4'-c-azido-"", 'M71RA9DMGJ', 'UNII-M71RA9DMGJ', 'R 1479', '4-amino-1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', '4-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-((imino-lambda5-azanylidene)amino)tetrahydrofuran-2-yl)pyrimidin-2-one', '4-amino-1-((2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '4-amino-1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', ""4'AzC"", 'CHEMBL393857', 'DTXSID80332457', 'CHEBI:195574', 'AKOS037645067', 'CS-0362', 'AS-56761', 'HY-10444', 'F83782', 'A847966', 'Q27283571', '""4-amino-1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one""', '4-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-((imino-$l^5-azanylidene)amino)tetrahydrofuran-2-yl)pyrimidin-2-one', '4-amino-1-((2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '4-amino-1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', 'R 1479;4-Azidocytidine;R1479', ""4'-Azidocytidine"", 'R-1479', '478182-28-4']"	284.086917	-1.4057200000000003	both	mcebio	pluskal_mce_1D1_M17_id
ZUQIFHLBPBLRRM-QPJJXVBHSA-N	ZUQIFHLBPBLRRM	NS(=O)(=O)c1ccc(NC(=S)N2CCN(CC=Cc3ccccc3)CC2)cc1	NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1	664969-54-4	['664969-54-4', 'LF3', '4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide', 'CHEMBL5185515', 'N-[4-(Aminosulfonyl)phenyl]-4-(3-phenyl-2-propenyl)-1-piperazinecarbothioamide', '4-(3-Phenylallyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide', '1-Piperazinecarbothioamide, N-[4-(aminosulfonyl)phenyl]-4-(3-phenyl-2-propen-1-yl)-', 'SCHEMBL21816533', 'SCHEMBL25386621', '4-cinnamyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide', 'EX-A3479', 'BDBM50589223', 's8474', '4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide', 'AKOS001698965', 'LF3, >=98% (HPLC)', 'CCG-268849', 'CS-6396', 'AS-73541', 'BL163740', 'HY-101486', 'D80501', 'Z274769002', 'N-[4-(aminosulfonyl)phenyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbothioamide', 'STK143540', 'A16851', '664969-54-4', 'LF3', '664969-54-4']	416.134068	1.8184700000000005	both	mcebio	pluskal_mce_1D1_M17_id
BHLXTPHDSZUFHR-UHFFFAOYSA-N	BHLXTPHDSZUFHR	CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1	CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1	Varespladib	['Varespladib', '172732-68-2', 'LY315920', 'Varespladib (LY315920)', 'LY-315920', 'S-5920', 'VAREPLADIB', '2Q3P98DATH', '({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid', '2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetic acid', 'CHEMBL148674', 'S 5920', '2-((3-(2-amino-2-oxoacetyl)-1-benzyl-2-ethyl-1H-indol-4-yl)oxy)acetic acid', '2-(3-(2-amino-2-oxoacetyl)-1-benzyl-2-ethyl-1H-indol-4-yloxy)acetic acid', '2-[[3-(2-Amino-2-oxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]acetic acid', 'SMR004701444', 'Varespladib [INN]', 'Varespladib [USAN]', 'Varespladib [USAN:INN]', 'UNII-2Q3P98DATH', 'varespladibum', '((3-(AMINO(OXO)ACETYL)-1-BENZYL-2-ETHYL-1H-INDOL-4-YL)OXY)ACETIC ACID', 'VRD', 'VARESPLADIB [MI]', 'Varespladib (USAN/INN)', 'SCHEMBL26726', 'VARESPLADIB [WHO-DD]', 'MLS006010414', 'MLS006010980', 'varespladib methyl (A-002)', 'varespladib sodium (A-001)', 'LY 315920 (Varespladib)', 'GTPL9657', 'DTXSID50169378', 'EX-A153', 'CHEBI:189668', 'BCPP000175', 'HMS3654E04', 'HMS3744O03', 'AMY19698', 'BCP01854', 'BDBM50055366', 'MFCD00944812', 's1110', '((3-(aminooxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl)oxy)acetate', 'AKOS015842901', 'compound 6m [PMID: 8978844]', 'BCP9000883', 'CCG-268404', 'DB11909', 'EX-8676', 'SB16690', 'NCGC00346491-01', 'NCGC00346491-02', 'NCGC00346491-08', 'NCGC00346491-12', 'AC-32931', 'AS-16956', 'HY-13402', 'A-001', 'FT-0659937', 'NS00068617', 'SW219559-1', 'A25228', 'D08107', 'EN300-144829', 'J-010846', 'Q7915613', 'BRD-K09711437-001-01-9', 'Z1721255146', '(3-Aminooxalyl-1-benzyl-2-ethyl-1H-indol-4-yloxy)-acetic acid', '2-[2-ethyl-3-oxamoyl-1-(phenylmethyl)indol-4-yl]oxyethanoic acid', '((3-(Aminooxoacetyl)-1-benzyl-2-ethyl-1H-indol-4-yl)oxy)acetic acid', '(3-Aminooxalyl-1-benzyl-2-ethyl-2,3-dihydro-1H-indol-4-yloxy)-acetic acid', '2-{[1-benzyl-3-(carbamoylcarbonyl)-2-ethyl-1H-indol-4-yl]oxy}acetic acid', 'ACETIC ACID, ((3-(AMINOOXOACETYL)-2-ETHYL-1-(PHENYLMETHYL)-1H-INDOL-4-YL)OXY)-', 'Acetic acid, ((3-(aminooxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl)oxy)-,', 'LY 315920|Varespladib|2-[[3-(2-Amino-2-oxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]acetic aci', 'LY315920 - Varespladib', 'EC-000.2361', 'Varespladib', 'Varespladib', '172732-68-2']	380.137222	1.3284399999999994	negative	mcebio	pluskal_mce_1D1_M17_id
BWZJBXAPRCVCKQ-UHFFFAOYSA-N	BWZJBXAPRCVCKQ	O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1	O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1	873225-46-8	['873225-46-8', 'IKK Inhibitor VII', 'IKK 16', 'IKK-16', 'IKK16', 'IKK-16 (IKK Inhibitor VII)', 'IKK-16 (free base)', '(4-((4-(Benzo[b]thiophen-2-yl)pyrimidin-2-yl)amino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone', 'IKK-16(free base)', '873225-46-8 (free base)', 'CHEMBL200027', '[4-[(4-Benzo[b]thien-2-yl-2-pyriMidinyl)aMino]phenyl][4-(1-pyrrolidinyl)-1-piperidinyl]-Methanone', '(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone', 'K00596a', '[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone', 'MLS006011189', 'IKK-16;IKK Inhibitor VII', 'SCHEMBL15299484', 'CHEBI:92257', 'DTXSID80429553', 'EX-A721', 'HMS3229F15', 'HMS3651J04', 'BCP19060', 'YJB22546', 'BDBM50175688', 'MFCD23704180', 's2882', 'AKOS027288951', 'CCG-269574', 'CS-1282', 'SB19539', 'NCGC00167767-01', 'NCGC00167767-03', 'NCGC00167767-12', 'NCGC00167767-13', 'NCGC00167767-14', 'AC-35921', 'AS-78218', 'HY-13687', 'SMR004702958', 'FT-0700387', 'SW219531-1', 'A862676', 'EN300-20322102', 'J-690374', 'BRD-K14618467-003-01-8', 'Q27164022', '(4-((4-(1-Benzothiophen-2-yl)pyrimidin-2-yl)amino)phenyl)(4-pyrrolidin-1-ylpiperidin-1-yl)methanone', '(4-((4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)amino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone;IKK 16', '(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone', '[4-[[4-(1-benzothiophen-2-yl)-2-pyrimidinyl]amino]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone', '4-(1-benzothiophen-2-yl)-N-[4-([4-pyrrolidin-1-yl-piperidin-1-yl]carbonyl)-phenyl]pyrimidin-2-amine', '4-(1-benzothiophen-2-yl)-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}pyrimidin-2-amine', 'V17', 'DA-33564', '873225-46-8', 'IKK 16', '873225-46-8']	483.209282	4.177930000000004	positive	mcebio	pluskal_mce_1D1_M17_id
ADEBPBSSDYVVLD-UHFFFAOYSA-N	ADEBPBSSDYVVLD	COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1	COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1	donepezil	['donepezil', '120014-06-4', 'Aricept', '2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one', 'donepezilo', 'Donaz', 'donepezilum', 'Domepezil', 'HSDB 7743', '2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one', 'UNII-8SSC91326P', '142057-79-2', 'CHEBI:53289', '8SSC91326P', 'CHEMBL502', 'D-797', 'DTXSID8048317', 'Donepezil (INN)', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-', 'D797', 'DONEPEZIL [INN]', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-', '2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1h-inden-1-one', 'Donepezil [INN:BAN]', '(+/-)-2-((1-BENZYL-4-PIPERIDYL)METHYL)-5,6-DIMETHOXY-1-INDANONE', '(RS)-2-[(1-BENZYL-4-PIPERIDYL)METHYL]-5,6-DIMETHOXYINDAN-1-ONE', '1H-Inden-1-one,2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-,(2S)-', '2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-1h-inden-1-one', '5,6-DIMETHOXY-2-((1-(PHENYLMETHYL)-4-PIPERIDINYL)METHYL)-2,3-DIHYDRO-1H-INDEN-1-ONE', 'NSC 737535', 'NSC 758882', '142057-80-5', 'NCGC00167537-01', '(S)-E2020 (free base)', '2-((1-benzyl-4-piperidyl)methyl)-5,6-dimethoxy-2,3-dihydroinden-1-one', 'donepezil hydrochlorid', 'Donaz (TN)', 'Spectrum_001664', 'DONEPEZIL [JAN]', 'DONEPEZIL [MI]', 'DONEPEZIL [HSDB]', 'Spectrum5_001662', 'DONEPEZIL [VANDF]', 'DONEPEZIL [WHO-DD]', 'SCHEMBL2149', 'Oprea1_188452', 'KBioSS_002144', 'BDBM8960', 'GTPL6599', 'SCHEMBL8265876', 'DTXCID0028292', 'KBio2_002144', 'KBio2_004712', 'KBio2_007280', 'AMY8939', 'N06DA02', 'CHEBI:145499', 'BCPP000253', 'HMS3886M11', 'BCP07590', 'MFCD00912833', 's5073', 'AKOS000277311', 'AKOS016842349', 'AC-6969', 'BCP9000622', 'CCG-268401', 'DB00843', 'MRF-0000323', 'HY-14566', 'SBI-0206789.P001', 'FT-0601545', 'NS00008580', 'D07869', 'EN300-267872', 'AB00640013-07', 'AB00640013-08', 'AB00640013_09', 'AB00640013_10', 'Q415081', 'Q-100098', 'BRD-A49160188-003-04-4', 'Z1741977105', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one', '(+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-indan-1-one', '2-[(1-benzyl-4-piperidyl)methyl]- 5,6-dimethoxy-2,3-dihydroinden-1-one', '2,3-dihydro-5,6-dimethoxy-2 [[1-(phenyl methyl)-4-piperidinyl]methyl]-1H-inden-1-one', '2,3-dihydro-5,6-dimethoxy-2[[1-(phenyl methyl)-4-piperidinyl]methyl]-1H-inden-1-one', '5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one', 'Donepezil; 2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one; 1-Benzyl-4-[(5,6-dimethoxy-1-oxoindan-2-yl)methyl]piperidine; (+/-)-E 2020', 'STK003905', 'E2020 (free base)', 'donepezil', 'Donepezil', '120014-06-4']	379.214744	3.2721500000000017	positive	mcebio	pluskal_mce_1D1_M17_id
WLMCRYCCYXHPQF-ZVMUOSSASA-N	WLMCRYCCYXHPQF	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC1c2ccccc2CC1OCC#CC#CCOC1Cc2ccccc2C1NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C1CCCCC1	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1	AZD5582	"['AZD5582', '1258392-53-8', 'AZD-5582', 'AZD 5582', 'CHEMBL3108827', 'NSC787048', '(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide', 'GTPL7710', 'SCHEMBL2724968', 'EX-A1396', 'BDBM50495451', 's7362', 'AKOS037648604', 'CCG-270609', 'NSC-787048', 'BS-14829', 'HY-12600', 'C72040', 'A858204', 'Q27074760', '(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]indan-2-yl]oxyhexa-2,4-diynoxy]indan-1-yl]pyrrolidine-2-carboxamide', ""(2S,2'S)-1,1'-((S,2S,2'S)-2,2'-(((1S,1'S,2R,2'R)-(Hexa-2,4-diyne-1,6-diylbis(oxy))bis(2,3-dihydro-1H-indene-2,1-diyl))bis(cyclohexane-3,1-diyl))bis(2-((S)-2-(methylamino)propanamido)acetyl))bis(pyrrolidine-2-carboxamide)"", ""(S,S,2S,2'S)-N,N'-((1S,1'S,2R,2'R)-2,2'-(Hexa-2,4-diyne-1,6-diylbis(oxy))bis(2,3-dihydro-1H-indene-2,1-diyl))bis(1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-pyrrolidine-2-carboxamide)"", ""(S,S,2S,2'S)-N,N'-((1S,1'S,2R,2'R)-2,2'-(Hexa-2,4-diyne-1,6-diylbis(oxy))bis(2,3-dihydro-1H-indene-2,1-diyl))bis(1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-pyrrolidine-2-carboxamide)."", '(S,S,2S,2a(2)S)-N,Na?((1S,1a(2)S,2R,2a(2)R)-2,2a?(Hexa-2,4-diyne-1,6-diylbis(oxy))bis(2,3-dihydro-1H-indene-2,1-diyl))bis(1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-pyrrolidine-2-carboxamide).', 'AZD5582', 'AZD5582', '1258392-53-8']"	1014.594261	3.699960000000013	both	mcebio	pluskal_mce_1D1_M17_id
BMMXYEBLEBULND-UHFFFAOYSA-N	BMMXYEBLEBULND	COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1	COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1	BGT226	['BGT226', 'BGT-226 free base', '915020-55-2', 'BGT226 free base', 'BGT-226', 'BGT 226', 'ZXE7F2GMJJ', '915020-55-2 (free base)', 'CHEBI:71967', '8-(6-Methoxypyridin-3-yl)-3-methyl-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', '8-(6-methoxypyridin-3-yl)-3-methyl-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]quinolin-2(3H)-one', '8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', '8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one', 'UNII-ZXE7F2GMJJ', '8-(6-METHOXYPYRIDIN-3-YL)-3-METHYL-1-(4-(PIPERAZIN-1-YL)-3-(TRIFLUOROMETHYL)PHENYL)-1H-IMIDAZO(4,5-C)QUINOLIN-2(3H)-ONE', 'NVPBGT226', 'BGT-226 (maleate salt)', 'NPV-BGT226', '8-(6-Methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-trifluoromethylphenyl]-1,3-dihydroimidazo[4,5-c]quinolin-2-one', 'SCHEMBL146939', 'GTPL7951', 'CHEMBL3218578', 'DTXSID60238600', 'BMMXYEBLEBULND-UHFFFAOYSA-N', 'BDBM185147', 'BCP26216', 'EX-A3430', 'HY-13334A', 'NSC773095', 'NSC799358', 'AKOS037643410', 'NSC-773095', 'NSC-799358', 'NCGC00346681-01', 'NCGC00346681-09', 'NCGC00346681-11', 'AS-16313', 'US9284315, BGT-226', 'CS-0034414', 'FT-0729257', 'Q27075202', 'BGT 226; BGT-226; NVP-BGT226; NVP-BGT-226; NVP-BGT 226', '2H-IMIDAZO(4,5-C)QUINOLIN-2-ONE, 1,3-DIHYDRO-8-(6-METHOXY-3-PYRIDINYL)-3-METHYL-1-(4-(1-PIPERAZINYL)-3-(TRIFLUOROMETHYL)PHENYL)-', '8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[5,4-c]quinolin-2-one', 'DA-18144', '1245537-68-1', 'BGT226 (maleate)', 'NVP-BGT226', 'BGT-226 maleate', 'BGT226 (NVP-BGT226)', 'BGT226 maleate', 'NVP-BGT-226', 'CHEBI:71953', '4YG62LG876', '(Z)-but-2-enedioic acid;8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one', '8-(6-methoxypyridin-3-yl)-3-methyl-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]quinolin-2(3H)-one maleate', '1-(3-(Trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one maleic acid salt', 'UNII-4YG62LG876', 'BGT226 maleate salt', 'NVP-BGT226 maleate', 'NVP-BGT226 (maleate)', 'MLS006010981', 'SCHEMBL996046', 'BGT226,NVP-BGT226', 'CHEMBL3545096', 'EX-A3431', 'MFCD22124895', 's2749', 'BCP9000400', 'CCG-270329', 'CS-0583', 'AC-31522', 'AS-16312', 'HY-13334', 'SMR004702783', 'BCP0726000185', 'SW219158-1', 'J-523777', 'Q27139827', '2H-IMIDAZO(4,5-C)QUINOLIN-2-ONE, 1,3-DIHYDRO-8-(6-METHOXY-3-PYRIDINYL)-3-METHYL-1-(4-(1-PIPERAZINYL)-3-(TRIFLUOROMETHYL)PHENYL)-, (2Z)-2-BUTENEDIOATE (1:1)', '4-{4-[8-(6-methoxypyridin-3-yl)-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl}piperazin-1-ium (2Z)-3-carboxyacrylate', '8-(6-Methoxypyridin-3-yl)-3-methyl-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one maleate', '8-(6-methoxypyridin-3-yl)-3-methyl-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]quinolin-2(3H)-one Maleic acid', '8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one (2Z)-but-2-enedioate', 'BGT226', 'BGT226 (maleate)', '1245537-68-1']	534.199109	2.951690000000001	positive	mcebio	pluskal_mce_1D1_M17_id
OEQZPFWOEOOISR-AKTKKGGCSA-N	OEQZPFWOEOOISR	COc1c(OC)cc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCC(=O)O)ccc2)cc1	COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCC(=O)O)ccc2)cc1	SAFit1	['SAFit1', '1643125-32-9', '2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid', 'CHEMBL3623612', '2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid', '2-[3-[(1R)-1-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid', 'GY1', 'SCHEMBL16586338', 'GTPL11481', '2-{3-[(1R)-1-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyloxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid', 'BDBM50125333', 'AKOS040742605', 'compound 1 [PMID: 25436518]', 'MS-31310', 'HY-102079', 'CS-0022958', 'SAFit1', 'SAFit1', '1643125-32-9']	747.361862	4.216710000000004	both	mcebio	pluskal_mce_1D1_M18_id
HSKAZIJJKRAJAV-KOEQRZSOSA-N	HSKAZIJJKRAJAV	Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1	Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1	Apilimod	"['Apilimod', '541550-19-0', 'STA 5326', 'STA-5326', 'Apilimod [INN]', 'UNII-GFW2K84S4L', 'STA5326', 'GFW2K84S4L', 'N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine', 'APILIMOD [WHO-DD]', 'SCHEMBL426299', 'CHEMBL4297643', 'EX-A908', 'BDBM50590927', 's6414', 'AKOS015909602', 'DB05611', 'NCGC00263093-02', 'NCGC00263093-14', 'AS-16828', 'BA177430', 'HY-14644', 'Z2568726097', '(E)-4-(6-(2-(3-methylbenzylidene)hydrazinyl)-2-(2-(pyridin-2-yl)ethoxy)pyrimidin-4-yl)morpholine', '4-(6-(2-(3-Methylbenzylidene)hydrazinyl)-2-(2-(pyridin-2-yl)ethoxy)pyrimidin-4-yl)morpholine', 'BENZALDEHYDE, 3-METHYL-, (6-(4-MORPHOLINYL)-2-(2-(2-PYRIDINYL)ETHOXY)-4-PYRIMIDINYL)HYDRAZONE', 'BENZALDEHYDE, 3-METHYL-, 2-(6-(4-MORPHOLINYL)-2-(2-(2-PYRIDINYL)ETHOXY)-4-PYRIMIDINYL)HYDRAZONE', ""N-(3-METHYL-BENZYLIDENE)-N'-(6-MORPHOLIN-4-YL-2-(2-PYRIDIN-2-YL-ETHOXY)-PYRIMIDIN-4-YL)-HYDRAZINE"", ""N-[6-Morpholin-4-yl-2-(2-pyridin-2-yl-ethoxy)-pyrimidin-4-yl]-N'-[1-m-tolyl-meth-(E)-ylidene]-hydrazine"", 'Apilimod', 'Apilimod', '541550-19-0']"	418.211724	1.696359999999999	both	mcebio	pluskal_mce_1D1_M18_id
JWYIGNODXSRKGP-UHFFFAOYSA-N	JWYIGNODXSRKGP	CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1	CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1	AZD1981	['AZD1981', '802904-66-1', 'AZD-1981', 'AZD 1981', '2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-methyl-1H-indol-1-yl)acetic acid', 'UNII-2AD53WQ2CX', '2AD53WQ2CX', '2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid', 'CHEMBL1914489', '1H-Indole-1-acetic acid, 4-(acetylamino)-3-((4-chlorophenyl)thio)-2-methyl-', '4-(acetylamino)-3-[(4-chlorophenyl)thio]-2-methyl-1h-indole-1-acetic acid', '2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid', '4-(Acetylamino)-3-((4-chlorophenyl)thio)-2-methyl-1H-indole-1-acetic acid', 'JWYIGNODXSRKGP-UHFFFAOYSA-N', 'GTPL7680', 'SCHEMBL1053662', 'EX-A662', 'AZD 1981 [WHO-DD]', 'DTXSID901025620', 'HMS3653A06', 'BCP20957', 'CHB90466', 'BDBM50357102', 'MFCD26936340', 's7263', 'AKOS027263775', 'CCG-268510', 'CS-4189', 'DB11946', 'SB16902', 'NCGC00386290-04', 'AC-33100', 'AC-33101', 'AS-75220', 'HY-15950', 'FT-0700366', 'NS00072977', 'SW219735-1', 'A864713', 'J-690352', 'Q27074719', '2-(4-acetamido-3-(4-chlorophenylthio)-2-methyl-1H-indol-1-yl)acetic acid', '[4-acetylamino-3-(4-chlorophenylsulfanyl)-2-methyl-1H-indol-1-yl]acetic acid', '{3-[(4-CHLOROPHENYL)SULFANYL]-4-ACETAMIDO-2-METHYLINDOL-1-YL}ACETIC ACID', '7-Methyl-5-[(3-piperazin-1-ylMethyl)-1,2,4-oxadiazol-5-yl-]-2-[4-(trifluoroMethoxy)benzyl]-2,3-dihydro-1H-isoindol-1-one Methanesulphonate', 'N-[(1S)-2-(Dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-4,6-dihydropyrrolo[3,4-c]pyrazo le-5(1H)-carboxamide', 'DB-099530', 'AZD1981', 'AZD1981', '802904-66-1']	388.064841	3.7175600000000015	both	mcebio	pluskal_mce_1D1_M18_id
MRYCNTHLPRENBA-UHFFFAOYSA-N	MRYCNTHLPRENBA	O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1	O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1	UPGL00004	['UPGL00004', '1890169-95-5', 'CHEMBL3770617', '2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide', '2-phenyl-N-(5-(4-((5-(2-phenylacetamido)-1,3,4-thiadiazol-2-yl)amino)piperidin-1-yl)-1,3,4-thiadiazol-2-yl)acetamide', '2-phenyl-N-[5-[[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide', 'B4A', 'SCHEMBL17654132', 'EX-A4177', 'BDBM50150108', 'NSC791017', 's8778', 'AKOS040742805', 'NSC-791017', 'NCGC00601824-01', 'MS-29884', 'HY-119377', 'CS-0068007', 'UPGL00004', 'UPGL00004', '1890169-95-5']	534.162014	2.2010400000000008	both	mcebio	pluskal_mce_1D1_M18_id
OAXDKXMGESZLKV-UHFFFAOYSA-N	OAXDKXMGESZLKV	CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3c(ccc(Br)c3)[nH]c2=O)CC1c1ccc(Br)cc1	CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3c(ccc(Br)c3)[nH]c2=O)CC1c1ccc(Br)cc1	CCT020312	['CCT020312', '324759-76-4', '6-Bromo-3-[5-(4-bromo-phenyl)-1-(3-diethylamino-propionyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-phenyl-1H-quinolin-2-one', '6-Bromo-3-[3-(4-bromophenyl)-2-[3-(diethylamino)propanoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one', 'HY-119240', 'SCHEMBL17495346', 'AKOS040741519', 'MS-30960', 'CS-0077300', 'SR-01000419764', 'SR-01000419764-1', 'CCT020312', 'CCT020312', '324759-76-4']	648.07355	7.111730000000007	both	mcebio	pluskal_mce_1D1_M18_id
SNKZJIOFVMKAOJ-UHFFFAOYSA-N	SNKZJIOFVMKAOJ	NCCCS(=O)(=O)O	NCCCS(=O)(=O)O	3-Amino-1-propanesulfonic acid	['3-Amino-1-propanesulfonic acid', 'Homotaurine', 'Tramiprosate', '3687-18-1', '3-aminopropane-1-sulfonic acid', '3-aminopropanesulphonic acid', 'Alzhemed', '3APS', '1-Propanesulfonic acid, 3-amino-', '3-Aminopropane sulfonic acid', '3-aminopropanesulfonic acid', 'Cerebril', 'NC-758', 'Tramiprosate [USAN]', '3-Aminopropanesulfonate', 'NSC-77071', '5K8EAX0G53', 'CHEBI:1457', 'CHEMBL149082', '3-aminopropane-d6-sulfonic acid', 'NSC77071', 'MFCD00008225', 'Tramiprosate (USAN)', '3-Aminopropane-1-sulfonic Acid (Homotaurine)', '3-aminopropylsulfonic acid', '3-APS', 'NSC 77071', '3-Aminopropane-1-sulphonic acid', 'EINECS 222-977-4', '3-Aminopropiosulfonic Acid', 'Tramiprosate [USAN:INN]', 'UNII-5K8EAX0G53', 'AI3-52544', 'NC-531', 'Aminopropanesulfonic-3', 'Acamprosate impurity A', 'Homotaurine/Tramiprosate', 'Spectrum_001340', 'Spectrum2_001409', 'Spectrum3_000924', 'Spectrum4_001023', 'Spectrum5_001319', 'TRAMIPROSATE [MI]', 'TRAMIPROSATE [INN]', 'EC 222-977-4', 'Lopac0_000066', 'SCHEMBL26759', '3-ammoniopropane-1-sulfonate', 'KBioGR_001545', 'KBioSS_001820', 'MLS000028639', '3-aminopropane-1-sulfonicacid', 'DivK1c_000348', 'SPECTRUM1501125', 'TRAMIPROSATE [WHO-DD]', 'SPBio_001458', '3-amino-1-propanesulphonic acid', '3-amino-1-propane sulfonic acid', 'HMS501B10', 'KBio1_000348', 'KBio2_001820', 'KBio2_004388', 'KBio2_006956', 'KBio3_001928', '3-Amino-propane-1-sulfonic acid', 'DTXSID80190352', 'NINDS_000348', 'SNKZJIOFVMKAOJ-UHFFFAOYSA-N', 'HMS1921H05', 'HMS2235L19', 'HMS3372L06', 'AMY23443', 'BDBM50281573', 'CCG-39012', 'CPD-11725', 'HB0866', 's5131', 'ZINC01529636', 'AKOS006221419', '3-Amino-1-propanesulfonic acid, 97%', 'CS-5741', 'DB06527', 'GS-3103', 'IDI1_000348', 'NCGC00094904-01', 'NCGC00094904-02', 'HY-14602', 'SMR000059181', 'SY006704', '3-AMINOPROPANE SULFONIC ACID [INCI]', 'FT-0614911', 'NS00002904', 'EN300-94821', 'C03349', 'D06202', 'AB00052207_13', 'A823416', 'ACAMPROSATE CALCIUM IMPURITY A [EP IMPURITY]', 'Q-200354', 'Q5891790', 'Z1203578094', 'Acamprosate impurity A, European Pharmacopoeia (EP) Reference Standard', 'A20', 'DB-049023', 'Homotaurine; 3-Amino-1-propanesulfonic acid', '3-Amino-1-propanesulfonic acid', 'Tramiprosate', '3687-18-1']	139.030314	-0.7769999999999997	positive	mcebio	pluskal_mce_1D1_M18_id
FZQXMGLQANXZRP-UHFFFAOYSA-N	FZQXMGLQANXZRP	COc1c(OC)cc(NC(=S)NCCCn2ccnc2)cc1	COc1c(OC)cc(NC(=S)NCCCn2ccnc2)cc1	PBD-150	['PBD-150', '790663-33-1', 'PBD150', '1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea', '1-(3-(1H-imidazol-1-yl)propyl)-3-(3,4-dimethoxyphenyl)thiourea', '1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea', 'PBD 150', '3pbb', '4fai', '4fbe', '4mhy', '4mhz', 'compound 53 [PMID 16420052]', '3pb7', '4f9u', '4f9v', 'SCHEMBL76693', 'BDBM7918', 'CHEMBL201747', 'GTPL8356', 'EX-A5682', 'AKOS037649388', 'BS-18155', 'HY-119173', 'CS-0069369', 'D81088', 'Q27088249', '3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)thiourea', 'J3.529.525I', '1-(3-(1H-Imidazole-1-yl)propyl)-3-(3,4-dimethoxyphenyl)thiourea', 'PBD-150', 'PBD-150', '790663-33-1']	320.130697	0.9715699999999988	both	mcebio	pluskal_mce_1D1_M18_id
GKIRPKYJQBWNGO-OCEACIFDSA-N	GKIRPKYJQBWNGO	CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1	CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1	Enclomiphene	['Enclomiphene', 'clomiphene', 'Clomifene', 'trans-Clomiphene', 'Enclomifene', '15690-57-0', 'trans-Clomifene', 'Enclomiphene [USAN]', 'ISOMER B', 'RMI 16,289', 'Cisclomiphene', 'Enclomifene [INN]', 'Clomiphene trans-form', 'ISOMER-B', 'R6D2UI4FLS', 'Clomifeno', '(E)-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine', 'Rmi-16,289', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine', 'ICI-46476', 'RMI-16289', 'Enclomiphene (USAN)', 'Transclomifenum', '911-45-5', 'Ethanamine, 2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethyl-, (E)-', 'Ethanamine, 2-[4-[(1E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethyl-', 'Chlomaphene', 'Chloramifene', 'Clomifen', 'Enclomifeno', 'Enclomifenum', 'Enclomifenum [INN-Latin]', 'Enclomifeno [INN-Spanish]', 'UNII-R6D2UI4FLS', 'ICI 46476', 'Clomifene (TN)', 'Clomifene (INN)', 'NCGC00179503-02', '53Q', 'trans-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine', 'Prestwick2_000397', 'Prestwick3_000397', 'CHEMBL954', 'trans-2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine', 'BSPBio_000613', 'MLS001304092', 'MLS006011852', 'BIDD:ER0223', 'BIDD:GT0216', 'ENCLOMIPHENE [WHO-DD]', '{2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine', '2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine', '2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine', 'BPBio1_000675', 'GTPL7619', 'BDBM55354', 'cid_1548953', 'cid_6420009', 'DTXSID201318048', 'HMS2090O17', 'HMS2232E06', 'CLOMIPHENE TRANS-FORM [MI]', 'Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-, (E)-', 'AKOS005459442', 'DB06735', 'ETHANAMINE, 2-[4-[(1E)-2-CHLORO-1,2-DIPHENYLETHENYL]PHENOXY]-N,N-DIETHYL', 'NCGC00179503-01', 'NCGC00179503-12', 'SMR000718756', 'SMR004703502', 'HY-118861', 'CS-0069846', 'NS00121637', 'C06917', 'D07726', 'D08910', 'BRD-K04218075-048-03-4', '1-(p-.beta.-Diethylaminoethoxyphenyl)-1,2-diphenyl-2-chloroethylene', '1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene; clomiphene', '2-[4-[(E)-2-chloro-1,2-di(phenyl)ethenyl]phenoxy]-N,N-diethylethanamine', '2-[4-[(E)-2-chloro-1,2-diphenyl-vinyl]phenoxy]-N,N-diethyl-ethanamine', '2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine', 'Clomifenum', 'CHEBI:3752', '2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethanamine', '2-(p-(beta-chloro-alpha-phenylstyryl)phenoxy)triethylamine', 'STK525981', '7599-79-3', 'Enclomiphene (citrate)', 'Enclomiphene citrate', 'trans-Clomiphene citrate', 'CLOMIPHENE CITRATE', 'trans-Clomifene citrate', 'Androxal', 'Clomiphene (citrate)', 'Enclomid', '(E)-Clomiphene citrate', 'Enclomiphene citrate [USAN]', 'Clomiphene b citrate', '50-41-9', 'Clomid', '7599-79-3 (citrate)', 'J303A6U9Y6', 'Chloramiphene', 'Enclomiphene citrate (USAN)', 'Enclomifene citrate', '(E)-2-(4-(2-chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate', 'SR-01000736753', 'UNII-J303A6U9Y6', 'Serophene (TN)', 'Androxal (TN)', '2-(4-(2-Chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'Prestwick_757', 'Clomid (TN)', 'Clomiphene citrate (USP)', 'Clomifene citrate (JP17)', 'MLS002548893', 'SCHEMBL220459', 'CHEMBL1200667', 'DTXSID80226887', 'HMS1569O15', 'HMS2096O15', 'HMS2230I16', 'HMS3713O15', '43054-45-1', 'EX-A2939', 'HY-B0463', 'ENCLOMIPHENE CITRATE [WHO-DD]', 'Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-, citrate, (E)-', 'CCG-220397', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'AS-13733', 'Clomiphene citrate salt, analytical standard', 'D00962', 'D10876', 'A828113', 'Q-200877', 'SR-01000736753-4', 'SR-01000736753-8', 'Q27281081', 'Clomifene citrate, European Pharmacopoeia (EP) Reference Standard', 'Clomiphene citrate, United States Pharmacopeia (USP) Reference Standard', 'Clomifene citrate for performance test, European Pharmacopoeia (EP) Reference Standard', '2-[4-[(E)-2-chloranyl-1,2-diphenyl-ethenyl]phenoxy]-N,N-diethyl-ethanamine; 2-oxidanylpropane-1,2,3-tricarboxylic acid', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'ETHANAMINE, 2-(4-((1E)-2-CHLORO-1,2-DIPHENYLETHENYL)PHENOXY)-N,N-DIETHYL-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', '(E)-Clomiphene (citrate); trans-Clomiphene (citrate); Enclomifene (citrate)', 'Enclomiphene', 'Enclomiphene (citrate)', '7599-79-3']	405.185942	5.936060000000006	positive	mcebio	pluskal_mce_1D1_M18_id
QHPJWPQRZMBKTG-KPKJPENVSA-N	QHPJWPQRZMBKTG	CCOC(=O)COc1c(OC)cc(C=C2SC(=S)NC2=O)cc1	CCOC(=O)COc1c(OC)cc(/C=C2/SC(=S)NC2=O)cc1	IMR-1	['IMR-1', '310456-65-6', 'ethyl 2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate', '(E)-Ethyl 2-(2-methoxy-4-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)acetate', 'Ethyl 2-(2-methoxy-4-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)acetate', 'SCHEMBL24489291', 'GTPL11362', 'ethyl 2-{2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy}acetate', 'EX-A2021', 'AKOS003809148', 'CS-5753', 'AC-33059', 'AS-55830', 'HY-100431', 'MFCD04141288', 'ethyl {2-methoxy-4-[(E)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy}acetate', 'IMR-1', 'IMR-1', '310456-65-6']	353.039165	1.14637	negative	mcebio	pluskal_mce_1D1_M18_id
NRSGWEVTVGZDFC-UHFFFAOYSA-N	NRSGWEVTVGZDFC	Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12	Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12	867017-68-3	['867017-68-3', 'TC-S 7001', 'Azaindole 1', 'Azaindole-1', 'ROCK-IN-2', '6-Chloro-N4-[3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,4-pyrimidinediamine', '6-chloro-4-N-[3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]pyrimidine-2,4-diamine', '6-Chloro-N4-(3,5-difluoro-4-((3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)pyrimidine-2,4-diamine', '6-CHLORO-N4-[3,5-DIFLUORO-4-({3-METHYL-1H-PYRROLO[2,3-B]PYRIDIN-4-YL}OXY)PHENYL]PYRIMIDINE-2,4-DIAMINE', '6-Chloro-N4-{3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl}pyrimidine-2,4-diamine', 'Kinome_3805', 'C18H13ClF2N6O', 'SCHEMBL4765314', 'CHEMBL1971943', 'Azaindole 1 (TC-S 7001)', 'US10392402, Compound A', 'BAY-549', 'DTXSID00468040', 'NRSGWEVTVGZDFC-UHFFFAOYSA-N', 'ROCK-IN-2TC-S 7001', 'BDBM412136', 'BCP34134', 'EX-A4986', 'MFCD15528941', 's6636', 'AKOS027470153', 'CS-0341', 'NCGC00378661-01', 'AS-74780', 'HY-10319', 'F83698', 'A916934', '6-Chloro-N4-(3,5-difluoro-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)pyrimidine-2,4-diamine', 'ROCK Inhibitor', 'Azaindole 1; TC-S 7001', '867017-68-3', 'ROCK-IN-2', '867017-68-3']	402.080743	2.1612399999999994	both	mcebio	pluskal_mce_1D1_M18_id
HESLKTSGTIBHJU-UHFFFAOYSA-N	HESLKTSGTIBHJU	CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1	CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1	869288-64-2	['869288-64-2', 'PF-573228', 'PF 573228', 'PF573228', 'PF-228', '3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone', '6-((4-((3-(Methylsulfonyl)benzyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3,4-dihydroquinolin-2(1H)-one', '6-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one', 'CHEMBL514554', '6-[4-(3-Methanesulfonyl-benzylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-3,4-dihydro-1H-quinolin-2-one', '6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-one', '6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one', 'CID 11612883', '3,4-DIHYDRO-6-[[4-[[[3-(METHYLSULFONYL)PHENYL]METHYL]AMINO]-5-(TRIFLUOROMETHYL)-PYRIMIDIN-2-YL]AMINO]-2(1H)-QUINOLINONE', 'MLS006011194', 'SCHEMBL5212404', 'CHEBI:91446', 'DTXSID10469447', 'HMS3262N09', 'HMS3651A08', 'HMS3672C09', 'BCP03672', 'EX-A2132', 'Tox21_500864', 'BDBM50269948', 'MFCD11519967', 's2013', 'AKOS024457500', 'CCG-222168', 'CS-3375', 'SB19396', 'NCGC00261549-01', 'NCGC00263133-01', 'NCGC00263133-09', 'NCGC00263133-11', '6-((4-((3-(methanesulfonyl)benzyl)amino)-5-trifluoromethylpyrimidin-2-yl)amino)-3,4-dihydro-1h-quinolin-2-one', 'AC-32821', 'BS-17754', 'HY-10461', 'PF 573228 pound>>PF573228', 'SMR004702963', 'BCP0726000162', 'FT-0673652', 'SW220240-1', 'F20679', 'PF-573228, >=95% (HPLC)', 'J-517968', 'Q27163293', '3,4-dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1h)-quinolinon', '6-[(4-{[(3-METHANESULFONYLPHENYL)METHYL]AMINO}-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)AMINO]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE', '6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-3,4-dihydro-1H-quinolin-2-one', 'P4N', '869288-64-2', 'PF-573228', '869288-64-2']	491.123895	2.34472	both	mcebio	pluskal_mce_1D1_M19_id
ZGOOPZVQMLHPFM-UHFFFAOYSA-N	ZGOOPZVQMLHPFM	c1ccc2c(c1)SCc1c-2[nH]c2ccccc12	c1ccc2c(c1)SCc1c-2[nH]c2ccccc12	4079-26-9	['4079-26-9', 'PD 146176', 'pd146176', 'PD-146176', '6,11-dihydrothiochromeno[4,3-b]indole', '6,11-Dihydro[1]benzothiopyrano[4,3-b]indole', 'NSC168807', '5K2QDA6F3S', 'CHEMBL180917', 'NSC-168807', '6,11-dihydro-[1]benzothiopyrano[4,3-b]indole', '6,11-DIHYDRO(1)BENZOTHIOPYRANO(4,3-B)INDOLE', '6,3-b]indole', 'NSC 168807', 'UNII-5K2QDA6F3S', '6,11-Dihydro-5-thia-11-aza-benzo(a)fluorene', 'SCHEMBL1986281', 'GTPL11390', 'DTXSID20961205', 'CHEBI:173098', 'BCP24885', 'EX-A3327', 'BDBM50208823', 'MFCD05664738', 'AKOS024457313', '[1]Benzothiopyrano[4, 6,11-dihydro-', 'NCGC00165868-01', 'AC-35656', 'AS-78067', '6H,11H-THIOCHROMENO[4,3-B]INDOLE', 'HY-103157', 'CS-0024982', 'D94940', 'PD 146176, >=98% (HPLC), solid', '(1)Benzothiopyrano(4,3-b)indole, 6,11-dihydro-', 'BENZOTHIOPYRANO(4,3-B)INDOLE, 6,11-DIHYDRO-', 'DS-017019', 'EC-000.2427', '4079-26-9', 'PD146176', '4079-26-9']	237.06122	3.4694400000000014	missing	mcebio	pluskal_mce_1D1_M19_id
SYTBZMRGLBWNTM-SNVBAGLBSA-N	SYTBZMRGLBWNTM	CC(C(=O)O)c1cc(F)c(-c2ccccc2)cc1	C[C@@H](C(=O)O)c1cc(F)c(-c2ccccc2)cc1	Tarenflurbil	"['Tarenflurbil', '51543-40-9', '(R)-Flurbiprofen', 'Flurizan', 'R-Flurbiprofen', '(R)-2-Flurbiprofen', '(R)-2-Flubiprofen', 'MPC-7869', '(2R)-2-(3-fluoro-4-phenylphenyl)propanoic acid', '(R)-(-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid', ""(R)-2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoic acid"", 'Flurbiprofen, (r)-', '(2r)-2-(3-Fluoro-4-Phenyl-Phenyl)propanoic Acid', '(-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid', ""(R)-2-Fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid"", '(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid', 'E-7869', '501W00OOWA', 'CHEMBL190083', 'CHEBI:38666', 'MFCD00869714', '(R)-2-(3-Fluoro-4-phenylphenyl)propanoic acid', 'Stayban', 'Zepolas', 'Adfeed', ""(2R)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid"", 'Furbiprofen', 'SFPP', 'Flurbiprofen (Ansaid)', '(-)-Flurbiprofen', 'Tarenflurbil [USAN]', 'R-(-)-Flurbiprofen', '(R)-Flurbiprofen;MPC7869', 'Tarenflurbil [USAN:INN]', 'MPC7869', 'UNII-501W00OOWA', 'Flurbirprofen', 'TruNoc', 'R-form', 'NCGC00016654-01', 'FLP', 'CAS-5104-49-4', 'EINECS 257-264-7', '2-Fluoro-alpha-methyl-4-biphenylacetic acid', 'flurbiprofen-(+/-)', 'Tocris-1769', 'TARENFLURBIL [MI]', ""2-Fluoro-alpha-methyl[1,1'-biphenyl]-4-acetic acid"", 'Tarenflurbil (USAN/INN)', 'TARENFLURBIL [INN]', 'SCHEMBL26131', 'GTPL7340', 'DTXSID40199508', 'SYTBZMRGLBWNTM-SNVBAGLBSA-N', 'HMS3649K13', '(R)-(-)-2-FLUORO-ALPHA-METHYL-4-BIPHENYL ACETIC ACID', 'AMY22624', 'BDBM50172473', 'NSC685699', 'AKOS015891228', 'CS-6056', 'DB05289', 'NSC-685699', 'NCGC00016654-03', 'NCGC00018157-01', 'NCGC00018157-02', 'NCGC00018157-06', 'NCGC00018157-07', 'NCGC00025287-01', '[1, 2-fluoro-.alpha.-methyl-, (R)-', 'AS-44113', 'HY-10291', 'NS00068141', '(R)-2-(2-fluorobiphenyl-4-yl)propanoic acid', '(R)-2-(2-fluorobiphenyl-4-yl)propionic acid', 'D09010', '(r)-2-(2-fluoro-biphenyl-4-yl)-propionic acid', 'AB01274714-01', 'AB01274714_02', 'A828652', 'Q849769', 'SR-01000946580', '(R)-(-)-2-Fluoro-a-methyl-4-biphenylacetic acid', 'SR-01000946580-1', '(2R)-2-(3-fluoranyl-4-phenyl-phenyl)propanoic acid', '(R)-()-2-Fluoro-alpha-methyl-4-biphenylacetic acid', ""(2R)-2-(2-Fluoro-1,1'-biphenyl-4-yl)propanoic acid"", ""(R)-2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoicacid"", ""(R)-2-Fluoro-?-methyl[1,1'-biphenyl]-4-acetic acid"", ""(2R)-2-(2-fluoro-[1,1''-biphenyl-4-yl])propanoic acid"", ""(R)-2-fluoro-alpha-methyl(1,1''-biphenyl)-4-acetic acid"", '(R)-(-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid, 97%', ""(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-, (alphaR)-"", '(R)-Flurbiprofen; MPC7869', 'Tarenflurbil', 'Tarenflurbil', '51543-40-9']"	244.089958	3.2460700000000013	missing	mcebio	pluskal_mce_1D1_M19_id
VKXWOLCNTHXCLF-DXEZIKHYSA-N	VKXWOLCNTHXCLF	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	balapiravir	"['balapiravir', '690270-29-2', 'R1626', 'R-1626', ""4'-C-Azidocytidine 2',3',5'-tris(2-methylpropanoate)"", 'RO4588161', 'RO-4588161', '(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-azido-2-((isobutyryloxy)methyl)tetrahydrofuran-3,4-diyl bis(2-methylpropanoate)', 'Balapiravir [USAN]', 'VOT0LP7I9K', 'Ro 4588161;R1626', 'BALAPIRAVIR [INN]', 'BALAPIRAVIR [WHO-DD]', ""Cytidine, 4'-C-azido-, 2',3',5'-tris(2-methylpropanoate)"", 'CHEMBL550936', 'SCHEMBL13592072', 'DTXSID40219098', 'AKOS040741287', 'CS-0369', 'DB12283', 'NCGC00378751-01', 'Ro 4588161', 'HY-10443', 'MS-29177', 'NS00072154', 'Q17070900', '[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate', ""4-AMINO-1-(4-C-AZIDO-2',3',5'-TRI-O-(2-METHYLPROPANOYL)-.BETA.-D-RIBOFURANOSYL)PYRIMIDIN- 2(1H)-ONE"", 'Ro 4588161; R1626', 'balapiravir', 'Balapiravir', '690270-29-2']"	494.212512	2.21498	both	mcebio	pluskal_mce_1D1_M19_id
ADFCQWZHKCXPAJ-GFCCVEGCSA-N	ADFCQWZHKCXPAJ	Oc1ccc(C2COc3c(ccc(O)c3)C2)cc1	Oc1ccc([C@H]2COc3c(ccc(O)c3)C2)cc1	Equol	"['Equol', '531-95-3', '(S)-3-(4-Hydroxyphenyl)chroman-7-ol', '(S)-Equol', '(-)-(S)-Equol', 'S-Equol', '(-)-Equol', ""4',7-Dihydroxyisoflavan"", ""4',7-Isoflavandiol"", '(S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol', '2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3S)-', '2T6D2HPX7Q', 'CHEMBL198877', 'CHEBI:34741', ""(S)-(-)-4',7-Isoflavandiol"", '(3S)-3-(4-hydroxyphenyl)chroman-7-ol', '(3S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol', '(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol', 'CCRIS 9222', ""7,4'-Isoflavandiol"", 'EINECS 208-522-2', 'Equol, (-)-', 'UNII-2T6D2HPX7Q', 'AUS-131', '(?)-Equol', '(3S)-Equol', 'EQUOL [INCI]', 'EQUOL (S)-FORM', 'EQUOL [MI]', 'SE 5OH', 'SCHEMBL43647', 'BIDD:ER0148', 'EQUOL, (S)-', 'DTXSID0022309', '(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol', 'AUS 131', 'ADFCQWZHKCXPAJ-GFCCVEGCSA-N', '3,4-Dihydro-3-(4-hydroxyphenyl)-(S)-2H-1-benzopyran-7-ol', 'S-Equol, >=97% (HPLC)', 'BCP13598', 'EX-A1354', 'BDBM50410528', 'MFCD00200962', 's2450', 'AKOS016842347', 'CCG-266891', 'CS-7937', 'DB11674', '(3s)-3-(4-hydroxyphenyl)-7-chromanol', 'NCGC00386208-01', 'AC-34078', 'AS-71147', '(S) -3- (4-Hydroxyphenyl) chroman-7-ol', 'HY-100583', 'NS00080417', 'SW219593-1', 'F17393', 'A829437', 'Q5384747', 'ACT03253', 'Equol', '(-)-(S)-Equol', '531-95-3']"	242.094294	1.31985	missing	mcebio	pluskal_mce_1D1_M19_id
JFRYYGVYCWYIDQ-UHFFFAOYSA-N	JFRYYGVYCWYIDQ	O=C(Nc1ncc(C(F)(F)F)cc1)N1CCN(c2c(C(F)(F)F)cccn2)CC1	O=C(Nc1ncc(C(F)(F)F)cc1)N1CCN(c2c(C(F)(F)F)cccn2)CC1	JNJ-17203212	['JNJ-17203212', '821768-06-3', 'JNJ 17203212', '1-Piperazinecarboxamide, 4-(3-(trifluoromethyl)-2-pyridinyl)-N-(5-(trifluoromethyl)-2-pyridinyl)-', 'JNJ17203212', '4-[3-(trifluoromethyl)pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide', 'CHEMBL254778', '71JE0C439X', '4-[3-(TRIFLUOROMETHYL)-PYRIDIN-2-YL]-N-[5-(TRIFLUOROMETH YL)-PYRIDIN-2-YL]-1-PIPERAZINECARBOXAMIDE', '4-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxamide', '4-(3-Trifluoromethyl)pyridin-2-yl)piperazine-1-carboxylic acid (5-(trifluoromethyl)pyridin-2-yl)amide', '4-(3-trifluoromethyl-pyridin-2-yl)-piperazine-1-carboxylic acid (5-trifluoromethyl-pyridin-2-yl)-amide', '4-[3-(Trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarboxamide', 'UNII-71JE0C439X', 'SCHEMBL138342', 'GTPL4228', 'DTXSID50462856', 'HMS3413L04', 'HMS3677L04', 'BCP09871', 'WHB76806', 'BDBM50212311', 'AKOS024457582', 'CS-5611', 'compound 41 [PMID: 15771431]', 'NCGC00370883-04', 'AS-16376', 'HY-100129', 'Q27894045', 'N1-(3-Trifluoromethylpyrid-2-yl)-N4-(4-trifluoromethylpyrid-2-yl)carbamoylpiperazine', 'JNJ-17203212', 'JNJ-17203212', '821768-06-3']	419.118079	2.997660000000001	positive	mcebio	pluskal_mce_1D1_M19_id
JVHXJTBJCFBINQ-ADAARDCZSA-N	JVHXJTBJCFBINQ	CCOc1ccc(Cc2c(Cl)ccc(C3OC(CO)C(O)C(O)C3O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	Dapagliflozin	['Dapagliflozin', '461432-26-8', 'BMS-512148', 'Forxiga', 'BMS 512148', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Dagagflozin', 'UNII-1ULL0QJ8UC', '1ULL0QJ8UC', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol', 'CHEBI:85078', 'LYN-045', '(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol', 'CHEMBL429910', 'DTXSID20905104', 'Dapagliflozin [USAN:INN]', 'QTERNMET COMPONENT DAPAGLIFOZIN', 'DAPAGLIFLOZIN COMPONENT QTERNMET', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'QTERNMET XR COMPONENT DAPAGLIFLOZIN', 'DAPAGLIFLOZIN COMPONENT OF QTERNMET XR', 'Forxiga (TN)', 'D-Glucitol, 1,5-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-, (1S)-', 'CHEMBL3125458', 'BMS512148', '(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Dapagliflozin [USAN]', 'dapagliflozine', 'dapagliflozinum', 'Dapagliflozina', '(1S)-1,5-anhydro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)-D-glucitol', '(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', 'DAPAGLIFLOZIN?', 'S1548_Selleck', 'C-aryl glucoside, 6', 'DAPAGLIFLOZIN [MI]', 'DAPAGLIFLOZIN [INN]', 'Dapagliflozin (USAN/INN)', '2-(3-(4-Ethoxybenzyl)-4-chlorophenyl)-6-hydroxymethyltetrahydro-2H-pyran-3,4,5-triol', 'DAPAGLIFLOZIN [VANDF]', 'SCHEMBL157820', 'DAPAGLIFLOZIN [WHO-DD]', 'GTPL4594', 'BDBM20880', 'A10BK01', 'EX-A005', 'JVHXJTBJCFBINQ-ADAARDCZSA-N', 'BCPP000265', 'DTXCID101334207', 'DAPAGLIFLOZIN [ORANGE BOOK]', 'AMY18541', 'BDBM50448923', 'MFCD13182359', 's1548', 'AKOS005145763', 'BCP9000583', 'BL-0052', 'BMS5121458', 'CCG-229917', 'CS-0781', 'DB06292', 'EX-7214', 'NCGC00250402-09', 'AC-24699', 'BD164346', 'HY-10450', 'NS00099173', 'A25150', 'C22193', 'D08897', 'EN300-7407160', 'Q409898', 'J-500392', 'BRD-K58160573-001-01-3', 'BRD-K58160573-001-05-4', 'Z2235801883', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol; (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; (2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; BMS 512148; Dapagliflozin; Farxiga', '(2S, 3R, 4R, 5S, 6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol;BMS-512148', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', 'LE6', '1-[3-(beta-D-Glucopyranosyl)-6-chlorobenzyl]-4-ethoxybenzene', '960404-48-2', 'Dapagliflozin ((2S)-1,2-propanediol, hydrate)', 'dapagliflozin propanediol monohydrate', 'Dapagliflozin propanediol hydrate', 'Dapagliflozin propanediol', 'Farxiga', 'BMS-512148-05', 'Dapagliflozin S-propylene glycol monohydrate', 'Dapagliflozin propylene glycolate hydrate', 'CHEBI:85079', 'Dapagliflozin propanediol [USAN]', '887K2391VH', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-propane-1,2-diol;hydrate', 'Dapagliflozin propylene glycol hydrate', '(2S,3R,4R,5S,6R)-2-(4-CHLORO-3-(4-ETHOXYBENZYL)PHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL COMPOUND WITH (S)-PROPANE-1,2-DIOL (1:1) HYDRATE', 'UNII-887K2391VH', 'DAPAGLIFLOZIN PROPYLENE GLYCOLATE HYDRATE [JAN]', 'dapagliflozin (S)-propylene glycol hydrate', 'CHEMBL2103802', 'DTXSID00914678', 'EX-A2824', 'DAPAGLIFLOZIN PROPYLENE GLYCOL', 'HY-10450A', 'MFCD28167768', 's5566', 'AKOS027250601', 'CCG-269711', 'AC-29230', 'AS-64915', 'Dapagliflozin (2S)-1,2-propanediol hydrate', 'F20667', 'BMS-512148 (2S)-1,2-propanediol, hydrate', 'Dapagliflozin (2S)-1,2-Propanediol Monohydrate', 'XIGDUO COMPONENT DAPAGLIFLOZIN PROPANEDIOL', 'A900162', 'DAPAGLIFLOZIN PROPANEDIOL COMPONENT OF XIGDUO', 'DAPAGLIFLOZIN PROPANEDIOL MONOHYDRATE [WHO-DD]', 'Q27158320', 'DAPAGLIFLOZIN PROPANEDIOL MONOHYDRATE [EMA EPAR]', 'DAPAGLIFLOZIN COMPOUND WITH (2S)-1,2-PROPANEDIOL HYDRATE', 'DAPAGLIFLOZIN COMPOUND WITH (2S)-1,2-PROPANEDIOL HYDRATE [MI]', '(2S)-propane-1,2-diol (2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate', '(2S)-propane-1,2-diol--(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol--water (1/1/1)', '(2S,3R,4R,5S,6R)-2-(4-CHLORO-3-(4-ETHOXYBENZYL)PHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO- 2H-PYRAN-3,4,5-TRIOL, (2S)-PROPANE-1,2-DIOL (1:1) MONOHYDRATE', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (S)-propane-1,2-diol  hydrate', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S)-propane-1,2-diol (1:1) monohydrate', '1700615-13-9', 'Dapagliflozin', 'Dapagliflozin ((2S)-1,2-propanediol, hydrate)', '960404-48-2']	408.133966	1.2178599999999995	negative	mcebio	pluskal_mce_1D1_M19_id
HDTYUHNZRYZEEB-UHFFFAOYSA-N	HDTYUHNZRYZEEB	CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1	CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1	EPI-001	['EPI-001', '227947-06-0', 'Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether', 'EPI 001', 'EPI001', '3-[4-[1-[4-(3-Chloro-2-hydroxypropoxy)phenyl]-1-methylethyl]phenoxy]-1,2-propanediol', '3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol', 'CHEMBL4758041', '2-[4-(3-Chloro-2-hydroxypropyloxy)phenyl]-2-[4-(2,3-dihydroxypropyloxy)phenyl]propane', 'BADGE-HCl-H2O', '3-(4-(2-(4-(3-Chloro-2-hydroxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol', '3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol', '1,2-Propanediol, 3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]-1-methylethyl]phenoxy]-; BADGE.H2O.HCl; BADGE.HCl.H2O', '3-(4-(1-(4-(3-CHLORO-2-HYDROXYPROPOXY)PHENYL)-1-METHYLETHYL)PHENOXY)-1,2-PROPANEDIOL', 'A9PRH4DC8H', 'Ralaniten (EPI-001)', 'SCHEMBL12267194', 'CHEBI:59642', 'DTXSID30400170', 'BCP18361', 'EPI-001?', 'EX-A2389', 'BDBM50559923', 'MFCD02683414', 's7955', 'AKOS030573303', 'CCG-268596', '1,2,3,4-Tetrahydroquinolin-4-ylamine', 'AC-29035', 'AS-77476', 'EPI-001, >=98% (HPLC)', 'HY-100348', 'CS-0018569', 'E1380', 'NS00001932', 'D97729', 'A911113', 'BISPHENOL A-(3-CHLORO-2-HYDROXYPROPYL)-&', 'J-014857', 'Q15408409', '1,2-Propanediol, 3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]-1-methylethyl]phenoxy]-', 'Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether, analytical standard', 'Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) Ether 100 microg/mL in Acetonitrile', '3-[4-[4-(2-Hydroxy-3-chloropropoxy)-alpha,alpha-dimethylbenzyl]phenoxy]propane-1,2-diol', 'EPI-001', 'EPI-001', '227947-06-0']	394.154702	1.6887599999999998	negative	mcebio	pluskal_mce_1D1_M19_id
LTXREWYXXSTFRX-QGZVFWFLSA-N	LTXREWYXXSTFRX	CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C	Linagliptin	['Linagliptin', '668270-12-0', 'Tradjenta', 'Ondero', 'BI 1356', 'BI-1356', 'Linagliptin (BI-1356)', 'Trajenta', 'Trazenta', 'BI-1356-BS', 'BS 1356 BS', 'UNII-3X29ZEJ4R2', '3X29ZEJ4R2', 'CHEBI:68610', 'BI-1356BS', 'HSDB 8204', 'BI 1356 BS', 'BS-1356-BS', '(R)-8-(3-Amino-piperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione', 'ione', 'CHEMBL237500', 'GLYXAMBI COMPONENT LINAGLIPTIN', '(R)-8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methylquinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione', 'LINAGLIPTIN COMPONENT OF GLYXAMBI', 'TRIJARDY XR COMPONENT LINAGLIPTIN', 'JENTADUETO COMPONENT OF LINAGLIPTIN', 'LINAGLIPTIN COMPONENT OF JENTADUETO', 'LINAGLIPTIN COMPONENT OF TRIJARDY XR', 'LINAGLIPTIN (MART.)', 'LINAGLIPTIN [MART.]', '(R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione', '1H-Purine-2,6-dione, 8-((3R)-3-amino-1-piperidinyl)-7-(2-butynyl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-', '8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione', '8-[(3r)-3-Aminopiperidin-1-Yl]-7-But-2-Yn-1-Yl-3-Methyl-1-[(4-Methylquinazolin-2-Yl)methyl]-3,7-Dihydro-1h-Purine-2,6-Dione', '(R)-8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione', '8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3- methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione', '8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione', 'linagliptine', 'linagliptinum', 'Linagliptina', 'Linaglitpin', 'Linagliptin [USAN:INN:JAN]', 'Tradjenta (TN)', '8-((3R)-3-AMINOPIPERIDIN-1-YL)-7-(BUT-2-YN-1-YL)-3-METHYL-1-((4-METHYLQUINAZOLIN-2-YL)METHYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE', 'BI1356', '8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione', 'LINAGLIPTIN [MI]', 'LINAGLIPTIN [INN]', 'LINAGLIPTIN [JAN]', 'LINAGLIPTIN [USAN]', 'LINAGLIPTIN [VANDF]', 'LINAGLIPTIN [WHO-DD]', 'MLS006010217', 'SCHEMBL160188', 'Linagliptin (JAN/USAN/INN)', 'GTPL6318', 'A10BH05', 'AMY8953', 'EX-A076', 'LINAGLIPTIN [ORANGE BOOK]', 'LTXREWYXXSTFRX-QGZVFWFLSA-N', 'BCPP000185', 'DTXSID201021653', 'BCP02462', 'BDBM50228403', 'MFCD14635356', 's3031', 'AKOS015951179', 'AKOS015995251', 'AC-8761', 'BCP9000854', 'CCG-269463', 'CS-0637', 'DB08882', 'NCGC00346655-01', 'NCGC00346655-02', 'AS-35080', 'BL164627', 'HY-10284', 'SMR004701306', 'NS00098773', 'SW219813-1', 'D09566', 'AB01563307_01', 'AB01563307_03', 'EN300-6481354', 'Q909745', 'J-519354', 'Z2235801970', '(R)-8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione', '1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(R)-aminopiperidin-1-yl)xanthine', '1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(R)aminopiperidin-1-yl)xanthine', '1-[(4-methyl-quinazolin-2yl) methyl]-3-methyl-7-(2-butyn-1-yl)-8-[3-(R) amino-piperidin-1-yl]-xanthine', '1-[(4-Methylquinazolin-2-yl)-methyl]-3-methyl-7-(2-butin-1-yl)-8-(3-(R)-aminopiperidin-1-yl)-xanthine', '1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-(3-(R)-aminopiperidin-1-yl)-xanthine', '1233245-11-8', '1H-PURINE-2,6-DIONE, 8-((3R)-3-AMINO-1-PIPERIDINYL)-7-(2-BUTYNYL)-3,7-DIHYDRO-3-METHYL-1-((4-METHYL-2- QUINAZOLINYL)METHYL)-', '8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d', '8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d ione', 'C25H28N8O2', 'Linagliptin; (R)-8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione', 'Linagliptin', 'Linagliptin', '668270-12-0']	472.233522	1.600330000000001	positive	mcebio	pluskal_mce_1D1_M19_id
HGVDHZBSSITLCT-JLJPHGGASA-N	HGVDHZBSSITLCT	CN1CCc2c(C1)sc(C(=O)NC1CC(C(=O)N(C)C)CCC1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	EDOXABAN	"['EDOXABAN', '480449-70-5', '912273-65-5', 'DU-176', 'UNII-NDU3J18APO', 'NDU3J18APO', 'DU-176b', 'CHEBI:85973', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide', 'CHEMBL1269025', 'HSDB 8406', 'DTXSID50197398', '480449-70-5 (free base)', 'EDOXABAN (MART.)', 'EDOXABAN [MART.]', ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", 'Edoxaban [USAN]', 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-((1S,2R,4S)-4- ((dimethylamino)carbonyl)- 2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-', 'Edoxaban [USAN:INN]', 'edoxabanum', 'Edoxaban (USAN/INN)', 'EDOXABAN [INN]', 'EDOXABAN [MI]', 'EDOXABAN [WHO-DD]', 'SCHEMBL330046', 'AMY508', 'GTPL7575', 'B01AF03', 'DTXCID60119889', 'HGVDHZBSSITLCT-JLJPHGGASA-N', 'EX-A5582', 'BDBM50328731', 'MFCD13195544', 's4429', 'AKOS005146069', 'CS-1331', 'DB09075', 'NCGC00378907-01', 'NCGC00378907-02', 'NCGC00378907-03', 'AC-35419', 'AS-35107', 'HY-10264', 'D09710', 'A860576', 'EN300-20605508', 'Q21011234', 'Z2301684749', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]ethanediamide"", 'N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide', ""N-(5-Chloro-2-pyridinyl)-N'-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]ethanediamide"", ""N-(5-Chloro-2-pyridinyl)-N'-[4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide;"", ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)"", ""N-(5-chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide"", 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5, 6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl) ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide', ""N-(5-chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", '1229194-11-9', 'Edoxaban (tosylate monohydrate)', 'edoxaban tosylate hydrate', 'Edoxaban tosylate monohydrate', 'Lixiana', 'SAVAYSA', 'Edoxaban tosilate hydrate', 'Edoxaban tosilate monohydrate', '1229194-11-9 (tosylate hydrate)', '972203R4EW', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide 4-methylbenzenesulfonate hydrate', 'Edoxaban tosilate hydrate (JAN)', 'EDOXABAN TOSILATE HYDRATE [JAN]', 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]-, 4-methylbenzenesulfonate, hydrate (1:1:1)', 'MFCD28400751', 'UNII-972203R4EW', 'ETHANEDIAMIDE, N1-(5-CHLORO-2-PYRIDINYL)-N2-((1S,2R,4S)-4-((DIMETHYLAMINO)CARBONYL)-2-(((4,5,6,7-TETRAHYDRO-5-METHYLTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)-, 4-METHYLBENZENESULFONATE, HYDRATE (1:1:1)', 'Savaysa (TN)', 'LIXIANA (TN)', 'SCHEMBL330039', 'DU-176b tosylate Monohydrate', 'CHEBI:85974', 'DTXSID60153788', 'BCP15112', 'HY-10264B', 's7280', 'AKOS025289705', 'CCG-270422', 'CCG-270423', 'CS-1333', 'AC-29306', 'AS-35186', 'EDOXABAN TOSILATE MONOHYDRATE [WHO-DD]', 'A14317', 'D09546', '4-methylbenzene-1-sulfonic acid--N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide--water (1/1/1)', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid;hydrate"", ""N-(5-CHLOROPYRIDIN-2-YL)-N'-((1S,2R,4S)-4-((DIMETHYL AMINO)CARBONYL)-2-(((5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)ETHANEDIAMIDE P-TOLUENESULFONATE MONOHYDRATE"", ""N-(5-CHLOROPYRIDIN-2-YL)-N'-((1S,2R,4S)-4-((DIMETHYLAMINO)CARBONYL)-2-(((5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)ETHANEDIAMIDE MONO(P-TOLUENESULFONATE) MONOHYDRATE"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide p-toluenesulfonate monohydrate"", 'N1-(5-Chloropyridin-2-yl)-N 2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonate monohydrate', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5, 6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl) ethanediamide p-toluenesulfonate monohydrate', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo [5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonate Monohydrate', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide mono-p-toluenesulfonate monohydrate', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonate monohydrate', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonic acid monohydrate', 'N1-(5-chloropyridin-2-yl)-N2-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide p-toluenesulfonate monohydrate', 'DU-176b (monohydrate)', 'EDOXABAN', 'Edoxaban (tosylate monohydrate)', '1229194-11-9']"	547.176851	0.7448600000000015	both	mcebio	pluskal_mce_1D1_M19_id
IMOYOUMVYICGCA-UHFFFAOYSA-N	IMOYOUMVYICGCA	COc1c(C(C)(C)C)cc(O)cc1	COc1c(C(C)(C)C)cc(O)cc1	88-32-4	['88-32-4', '2-tert-Butyl-4-hydroxyanisole', '3-tert-Butyl-4-methoxyphenol', '3-(tert-Butyl)-4-methoxyphenol', 'Phenol, 3-(1,1-dimethylethyl)-4-methoxy-', '2-BHA', 'TBMP', 'Phenol, 3-tert-butyl-4-methoxy-', '3-tert-butyl-4-methoxy-phenol', '4-Methoxy-3-tert-butylphenol', 'A03IJ8ROOP', 'MFCD00057667', '3-Butyl-4-hydroxyanisole', 'CCRIS 3606', '2-tert-Butyl-4-hydroxy anisole', 'EINECS 201-820-3', 'UNII-A03IJ8ROOP', 'BRN 2209222', 't-butyl-4-hydroxyanisole', 'm-tert-butyl-p-methoxyphenol', 'p-methoxy-m-tert-butylphenol', 'SCHEMBL61547', '4-methoxy-5-tert-butylphenol', '2-tert-Butyl-p-hydroxyanisole', '4-hydroxy-2-tert-butylanisole', 'DTXSID7058963', 'CHEBI:76357', '3-T-BUTYL-4-METHOXYPHENOL', 'AMY28195', 'BDBM50377940', 'AKOS006274867', 'HY-W024365', 'MB00490', 'tert-butyl-hydroquinone monomethyl ether', '3-(1,1-Dimethylethyl)-4-methoxyphenol', '2-(1,1-Dimethylethyl)-4-hydroxyanisole', 'AC-10352', 'DS-17538', 'SY316299', 'CS-0060876', 'FT-0664169', 'NS00002896', 'W17039', '2-TERT-BUTYL-4-HYDROXYANISOLE [USP-RS]', 'EN300-3212116', 'Z1198149489', '1794892-02-6', '4-METHOXY-3-TERT-BUTYL-PHENOL', '8003-24-5', '2-tert-Butyl-4-hydroxyanisole-[d3]', '25013-16-5', 'Butylhydroxyanisole', 'Embanox', '2(3)-tert-Butyl-4-methoxyphenol', '2-tert-butyl-4-methoxyphenol;3-tert-butyl-4-methoxyphenol', 'Antioxyne B', 'Protex', 'FEMA No. 2183', 'Butylhydroxyanisolum', 'tert-butyl-p-hydroxyanisole', 'SCHEMBL30330', 'INS NO.320', '2(3)-t-butyl-4-methoxyphenol', 'CHEMBL4296740', 'INS-320', '3-tertiary-butyl-4-hydroxyanisole', '2-tert-butyl-4-methoxyphenol; 3-tert-butyl-4-methoxyphenol', 'AMY40165', 'HY-B1066', 'CS-4622', 'SY010820', 'E-320', 'Q409401', '2-(tert-Butyl)-4-methoxyphenol compound with 3-(tert-butyl)-4-methoxyphenol', 'Butylated hydroxyanisole; BHA; E320', '88-32-4', 'Butylhydroxyanisole', '25013-16-5']	180.11503	1.71877	missing	mcebio	pluskal_mce_1D1_M20_id
KPSRODZRAIWAKH-UHFFFAOYSA-N	KPSRODZRAIWAKH	CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O	CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O	Ciprofibrate	['Ciprofibrate', '52214-84-3', '2-(4-(2,2-dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid', 'Lipanor', 'Ciprofibratum', '2-[4-(2,2-Dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid', 'Ciprofibrato', 'Modalim', 'WIN 35833', 'Win-35833', 'Propanoic acid, 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methyl-', 'MFCD00467135', '2-(4-(2,2-Dichlorocyclopropyl)phenoxy)2-methylpropanoic acid', '2-(p-(2,2-Dichlorocyclopropyl)phenoxy)-2-methylpropionic acid', 'NSC-759617', 'F8252JGO9S', 'DTXSID8020331', 'CHEBI:50867', 'Propanoic acid, 2-(4-(2,2-dichlorocyclopropyl)phenoxy)-2-methyl-', 'NCGC00164447-01', '2-[p-(2,2-Dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid', '2-{[4-(2,2-dichlorocyclopropyl)phenyl]oxy}-2-methylpropanoic acid', 'Ciprofibratum [INN-Latin]', 'DTXCID20331', 'Ciprofibrato [INN-Spanish]', 'Hiperlipen', 'Ciprol', 'SMR000857190', 'CCRIS 173', 'BRN 1984981', 'SR-01000075734', 'EINECS 257-744-6', 'Ciprofibrate (USAN/INN)', 'UNII-F8252JGO9S', '2-[p-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropionic acid', 'Ciprofibrate?', 'Ciprofibrate [USAN:INN:BAN]', 'Ciprofibrate; 2-[4-[(1RS)-2,2-Dichlorocyclopropyl]phenoxy]-2-methylpropanoic acid', 'CAS-52214-84-3', 'Ciprofibrate- Bio-X', 'Prestwick0_001076', 'Prestwick1_001076', 'Prestwick2_001076', 'Prestwick3_001076', 'CIPROFIBRATE [MI]', 'CIPROFIBRATE [INN]', 'C 0330', 'CIPROFIBRATE [USAN]', 'Lopac0_000168', 'SCHEMBL26870', 'BSPBio_001092', 'CIPROFIBRATE [MART.]', 'MLS002154143', 'MLS006011758', 'CIPROFIBRATE [WHO-DD]', 'Win35833', 'SPBio_002996', 'BPBio1_001202', 'CHEMBL557555', 'GTPL3438', 'BCPP000277', 'CIPROFIBRATE [EP IMPURITY]', 'Ciprofibrate for system suitability', 'HMS1571G14', 'HMS2098G14', 'HMS2235J14', 'HMS3260B17', 'HMS3369B22', 'HMS3656P09', 'HMS3715G14', 'Pharmakon1600-01502008', 'CIPROFIBRATE [EP MONOGRAPH]', 'BCP03728', 'HY-B0664', 'Tox21_112121', 'Tox21_201359', 'Tox21_302840', 'Tox21_500168', 'BDBM50371235', 'NSC759617', 's2665', 'AKOS005557843', 'Tox21_112121_1', 'AC-1018', 'BCP9000533', 'CCG-204263', 'DB09064', 'KS-1201', 'LP00168', 'NSC 759617', 'SDCCGSBI-0050156.P002', 'NCGC00015202-02', 'NCGC00015202-03', 'NCGC00015202-04', 'NCGC00015202-05', 'NCGC00015202-06', 'NCGC00015202-08', 'NCGC00015202-20', 'NCGC00015202-21', 'NCGC00093652-01', 'NCGC00093652-02', 'NCGC00256361-01', 'NCGC00258911-01', 'NCGC00260853-01', 'BD164311', 'SY052727', 'BCP0726000148', 'AB00514032', 'C2667', 'EU-0100168', 'FT-0602946', 'NS00032454', 'SW197242-4', 'D03521', 'O10468', 'AB00514032_06', 'A828985', 'EN300-18557337', 'J-520054', 'Q3496452', 'SR-01000075734-1', 'SR-01000075734-4', 'SR-01000075734-7', 'BRD-A49358627-001-03-9', 'BRD-A49358627-001-10-4', '2-[4-(2,2-Dichlorocyclopropyl)phenoxy]-2-methylpropionic Acid', 'Ciprofibrate, European Pharmacopoeia (EP) Reference Standard', '2-[4-[2,2-bis(chloranyl)cyclopropyl]phenoxy]-2-methyl-propanoic acid', 'Ciprofibrate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'BBL010821', 'STK624758', 'Ciprofibrate', 'Ciprofibrate', '52214-84-3']	288.032	3.072680000000001	negative	mcebio	pluskal_mce_1D1_M20_id
UUGITDASWNOAGG-CCXZUQQUSA-N	UUGITDASWNOAGG	O=c1ccn2c(n1)OC1C(O)C(CO)OC12	O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12	3736-77-4	"['3736-77-4', ""2,2'-Anhydrouridine"", 'Cyclouridine', ""2,2'-Cyclouridine"", ""O2,2'-Cyclouridine"", ""2,2'-Anhydro-1(B-D-arabinofuranosyl)uracil"", ""2,2'-Anhydro-1(beta-D-arabinofuranosyl)uracil"", ""2,2'-O-Cyclouridine"", 'N9APX1AAR4', ""2,2'-Anhydro(1-beta-D-arabinofuranosyl)uracil"", 'MFCD00004945', ""2,2'-Anhydro-(1-Beta-D-Arabinofuranosyl)uracil"", ""(2R,3R,3aS,9aR)-3-hydroxy-2-(hydroxymethyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one"", '(2R,4R,5R,6S)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one', 'NSC 157148', ""(2R,3R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one"", ""2,2'-ANHYDRO-URIDINE"", ""O2,2'-Cyclouridine (VAN)"", 'NSC157148', 'NSC-157148', ""2,2'-Cyclouridine;O2,2'-Cyclouridine"", '2 2-Cyclouridine', ""(2R,3R,3AS,9AR)-2,3,3A,9A-TETRAHYDRO-3-HYDROXY-2-(HYDROXYMETHYL)-6H-FURO(2',3':4,5)OXAZOLO(3,2-A)PYRIMIDIN-6-ONE"", 'EINECS 223-107-6', ""2,2'Anhydrouridine"", '2,2-Cyclouridine?', ""2,2' Anhydrouridine"", ""2,2'-anhydro uridine"", ""2, 2'-Anhydrouridine"", ""2,2'-Anhydro(1-.beta.-D-arabinofuranosyl)uracil"", 'UNII-N9APX1AAR4', ""Anhydrouridine; 2,2'-ANHYDROURIDINE; CYCLOURIDINE"", ""O(2),2'-anhydrouridine"", ""O2,2'-Cyclouridine, 99%"", 'SCHEMBL1883172', 'CHEMBL3251336', 'UUGITDASWNOAGG-CCXZUQQUSA-', 'UUGITDASWNOAGG-CCXZUQQUSA-N', 'DTXSID801315535', 'BJE', 'HG1148', 's4984', 'AKOS015896944', 'CCG-252211', 'CS-W013029', 'DB04627', 'HY-W012313', 'NCGC00651741-01', 'AS-15433', 'BP-58603', 'NS00068261', ""2'-Anhydro(1-.beta.-D-arabinofuranosyl)uracil"", '2,2 inverted exclamation mark -O-Cyclouridine', ""2,2'-Anhydro-1(|?-D-arabinofuranosyl)uracil"", 'J-700011', 'W-106545', 'BRD-K46900527-001-01-4', 'Q27095363', '(2R,3R,3aS,9aR)-3-hydroxy-2-(hydroxymethyl)-2,3,3a,9a-tetrahydrofuro[[?]:[?]]oxazolo[[?]]pyrimidin-6-one', ""(2R-(2alpha,3beta,3Abeta,9abeta))-2,3,3a,9a-tetrahydro-3-hydroxy-(hydroxymethyl)-6H-furo(2',3':4,5)oxazolo(3,2-a)pyrimidin-6-one"", ""6H-Furo(2',3':4,5)oxazolo(3,2-a)pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, (2R-(2alpha,3beta,3abeta,9abeta))-"", ""6H-Furo(2',3':4,5)oxazolo(3,2-a)pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, stereoisomer (VAN)"", ""6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, (2R,3R,3aS,9aR)-"", 'InChI=1/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1', 'ACT02892', ""2,2''-Anhydrouridine; NSC 157148"", ""2,2'-Anhydro(beta-D-arabinofuranosyl) uracil"", ""2,2'-Anhydro-1($b-D-arabinofuranosyl)uracil"", ""2,2\\'-O-Anhydro-(1--D-arabinofuranosyl)uracil"", ""2,2'-Cyclouridine; O2,2'-Cyclouridine"", '3736-77-4', ""2,2'-Anhydrouridine"", '3736-77-4']"	226.058971	-1.3076200000000004	both	mcebio	pluskal_mce_1D1_M20_id
PHLBKPHSAVXXEF-UHFFFAOYSA-N	PHLBKPHSAVXXEF	O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12	O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12	trazodone	['trazodone', '19794-93-5', 'Trazodon', 'Beneficat', 'Trazalon', 'Trazodil', 'Trazonil', 'Trittico', 'Desirel', 'Sideril', 'Trazodonum', 'Trazodona', 'Trazodonum [INN-Latin]', 'Trazodona [INN-Spanish]', 'Trazodonum [Latin]', 'UNII-YBK48BXK30', 'EINECS 243-317-1', 'YBK48BXK30', 'Trazodone (INN)', 'Trazodone free base', 'BRN 0628010', 'CHEBI:9654', '1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-', '1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-', 'CHEMBL621', 'J10.767K', 'DTXSID5045043', 'Tradozone', 'HSDB 7048', 'EC 243-317-1', 'Trazodonum (Latin)', '19794-93-5 (free)', 's-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(m-chlorophenyl)-1-piperazinyl)propyl)-', 'Trazodona [Spanish]', 'TRAZODONE [INN]', 'Trazodonum (INN-Latin)', 'Trazodona (INN-Spanish)', 'Trazodone [INN:BAN]', '2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one', '1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-,', '2-(3-(4-(M-CHLOROPHENYL)-1-PIPERAZINYL)PROPYL)-S-TRIAZOLO(4,3-A)PYRIDIN-3(2H)-ONE', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one', 'Trittico (TN)', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,5-a]pyridin-3-one', 'NCGC00016035-02', 'CAS-25332-39-2', '2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)(1,2,4)triazolo(4,3-a)pyridin-3(2H)-one', '2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)(1,2,4)triazolo(4,3-a)pyridin-3(2H)-one', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one', 'Spectrum_001424', 'TRAZODONE [MI]', 'Prestwick0_000292', 'Prestwick1_000292', 'Prestwick2_000292', 'Prestwick3_000292', 'Spectrum2_000854', 'Spectrum3_001560', 'Spectrum4_000755', 'Spectrum5_000974', 'Lopac-T-6154', 'TRAZODONE [VANDF]', 'TRAZODONE [WHO-DD]', 'Lopac0_001159', 'Oprea1_185901', 'SCHEMBL28167', 'BSPBio_000224', 'BSPBio_003040', 'GTPL213', 'KBioGR_001110', 'KBioSS_001904', 'DivK1c_000196', 'SPBio_000867', 'SPBio_002443', 'BPBio1_000248', 'DTXCID3025043', 'HY-B0478A', 'KBio1_000196', 'KBio2_001904', 'KBio2_004472', 'KBio2_007040', 'KBio3_002540', 'N06AX05', 'NINDS_000196', 'AMY32533', 'BCP07176', 'BDBM50073444', 's5857', 'AKOS015896423', 'AC-6778', 'CCG-205233', 'DB00656', 'SDCCGSBI-0051126.P004', '2-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one', 'IDI1_000196', 'NCGC00016035-01', 'NCGC00016035-03', 'NCGC00016035-04', 'NCGC00016035-05', 'NCGC00016035-06', 'NCGC00016035-07', 'NCGC00016035-08', 'NCGC00016035-09', 'NCGC00016035-10', 'NCGC00016035-12', 'NCGC00016035-25', 'NCGC00024405-03', '8-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-1,7,8-triazabicyclo[4.3.0]nona-2,4,6-trien-9-one hydrochloride', 'SBI-0051126.P003', 'CS-0009580', 'FT-0658382', 'NS00010404', 'C07156', 'D08626', 'EN300-708789', 'AB00053648-14', 'AB00053648_15', 'AB00053648_16', 'L000771', 'Q411457', 'BRD-K70778732-003-05-1', 'BRD-K70778732-003-15-0', '2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one #', 'Trialodine', 'Oleptro', '25332-39-2', 'Trazodone (hydrochloride)', 'Trazodone hydrochloride', 'Trazodone Hcl', 'Desyrel', 'Bimaran', 'Molipaxin', 'Thombran', 'AF-1161', 'KB-831', '6E8ZO8LRNM', '19666-36-5', '2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', 'NSC-292811', 'AF-1161 (free base)', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride', 'MLS000069698', 'CHEBI:9655', '1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one,2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-,hydrochloride (1:1)', '2-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-s-triazolo(4,3-a)pyridin-3(2H)-one monohydrochloride', 'DTXSID8044626', 'Trazodone hydrochloride (Desyrel)', '1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-, monohydrochloride', 'Devidon', 'Pragmazone', 'SMR000058520', 'Tombran', 'Tritico', 'Triticum', 'Azona', '25332-39-2 (HCl)', 'Apo-Trazodone', 'DTXCID6024626', 'Desyrel Dividose', '2-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-1,2,4-triazolo(4,3-a)pyridin-3(2H)-one hydrochloride', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride', 'SR-01000000190', 'EINECS 246-855-5', 'UNII-6E8ZO8LRNM', 'NSC 292811', 'AF 1161', 'Trazodone, HCl', '2-[3-[4-(m-Chlorophenyl)-1-piperazinyl]propyl]-s-triazolo[4,3-a]pyridin-3(2H)-one monohydrochloride', 'Prestwick_478', 'Desyrel (TN)', 'EINECS 243-216-2', 'Trazodone hydrochloride [USAN:USP:JAN]', 'Opera_ID_850', 'SCHEMBL61754', '2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', 'MLS000758230', 'MLS001148260', 'MLS001424009', 'SPECTRUM1503121', 'CHEMBL1200798', 'HMS1568L06', 'HMS1922G09', 'Pharmakon1600-01503121', 'Trazodone hydrochloride (JAN/USP)', 'BCP04922', 'HY-B0478', 'Tox21_110286', 'Tox21_302685', 'Tox21_501159', 'TRAZODONE HYDROCHLORIDE [MI]', 'CCG-40299', 'NSC292811', 'NSC758393', 'TRAZODONE HYDROCHLORIDE [JAN]', 'TRAZODONE HYDROCHLORIDE [HSDB]', 'TRAZODONE HYDROCHLORIDE [USAN]', 'AKOS015897762', 'Tox21_110286_1', 'AC-6779', 'KS-5100', 'LP01159', 'NC00046', 'NSC-758393', 'TRAZODONE HYDROCHLORIDE [MART.]', 'TRAZODONE HYDROCHLORIDE [VANDF]', 'TRAZODONE HYDROCHLORIDE [USP-RS]', 'TRAZODONE HYDROCHLORIDE [WHO-DD]', 'Trazodone hydrochloride impurity standard', 'NCGC00016035-13', 'NCGC00094420-01', 'NCGC00094420-02', 'NCGC00094420-03', 'NCGC00094420-04', 'NCGC00256807-01', 'NCGC00261844-01', '2-(3-(4-(3-Chlorophenyl)piperazin-1-y)propyl)-1,2,4-triazolo(4,3-a)pyridine-3(2H)-one hydrochloride', 's-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(m-chlorophenyl)-1-piperazinyl)propyl)-, monohydrochloride', 'EU-0101159', 'FT-0659024', 'FT-0675364', 'S2582', 'TRAZODONE HYDROCHLORIDE [ORANGE BOOK]', 'D00820', 'D97808', 'EN300-122364', 'T 6154', 'TRAZODONE HYDROCHLORIDE [USP MONOGRAPH]', 'Trazodone hydrochloride, >=99% (HPLC), powder', 'A813950', 'A817789', 'A924854', '2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-', 'J-015941', 'SR-01000000190-2', 'SR-01000000190-8', 'WLN: T56 ANVNNJ C3- AT6N DNTJ DR CG &GH', 'Q27108459', '1,2,4-triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', 'Z1541759504', 'Trazodone Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Trazodone hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'S-Triazolo[4, 2-[3-[4-(m-chlorophenyl)-1-piperazinyl]propyl]-, monohydrochloride', 'S-Trizolo[4, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-, hydrochloride', '1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-, hydrochloride (1:1)', '1,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-, monohydrochloride', '2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-onehydrochloride', '2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydron;chloride', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', 'trazodone', 'Trazodone (hydrochloride)', '25332-39-2']	371.151288	2.6667700000000005	positive	mcebio	pluskal_mce_1D1_M20_id
BLXXJMDCKKHMKV-UHFFFAOYSA-N	BLXXJMDCKKHMKV	COc1cc2c(cc1)cc(CCC(C)=O)cc2	COc1cc2c(cc1)cc(CCC(C)=O)cc2	nabumetone	['nabumetone', '42924-53-8', 'Relafen', '4-(6-methoxynaphthalen-2-yl)butan-2-one', 'Arthaxan', 'Nabumetona', 'Relifen', 'Relifex', '4-(6-Methoxy-2-naphthyl)-2-butanone', 'Consolan', 'Balmox', 'Listran', 'nabumeton', 'Dolsinal', 'Flambate', 'Unimetone', 'Prodac', 'Nabumetonum', 'Nabumetonum [INN-Latin]', 'BRL-14777', 'Nabuser', '4-(6-Methoxy-2-naphthalenyl)-2-butanone', '4-(2-Methoxynaphthalen-6-yl)butan-2-one', 'BRL 14777', '2-Butanone, 4-(6-methoxy-2-naphthalenyl)-', 'UNII-LW0TIW155Z', 'BRL14777', 'LW0TIW155Z', 'NSC-758623', 'BRN 2103472', 'CCRIS 8108', 'CHEBI:7443', 'MLS000069541', 'DTXSID4045472', 'Mebutan', 'Relif', 'SMR000058835', 'DTXCID2025472', 'MFCD00079518', 'NSC 758623', 'Nabumetone [USAN:USP:INN:BAN:JAN]', 'NCGC00016853-01', 'CAS-42924-53-8', 'Nabumetonum (INN-Latin)', 'NABUMETONE (MART.)', 'NABUMETONE [MART.]', 'NABUMETONE (USP-RS)', 'NABUMETONE [USP-RS]', 'NABUMETONE (EP MONOGRAPH)', 'NABUMETONE (USP IMPURITY)', 'NABUMETONE [EP MONOGRAPH]', 'NABUMETONE [USP IMPURITY]', 'NABUMETONE (USP MONOGRAPH)', 'NABUMETONE [USP MONOGRAPH]', 'Nabumetone (USAN:USP:INN:BAN:JAN)', 'SR-01000759138', 'Nabumentone', 'Nabumatone Form II', 'Relafen (TN)', 'Nabumetone 500 mg', 'Nabumetone 750 mg', 'RELAFEN DS', 'Nabumetone 1000 mg', 'Spectrum_001486', 'NABUMETONE [MI]', 'Opera_ID_765', 'NABUMETONE [INN]', 'NABUMETONE [JAN]', 'Prestwick0_000909', 'Prestwick1_000909', 'Prestwick2_000909', 'Prestwick3_000909', 'Spectrum2_001969', 'Spectrum4_000174', 'Spectrum5_001286', 'NABUMETONE [USAN]', 'NABUMETONE [VANDF]', 'cid_4409', 'SCHEMBL2256', 'CHEMBL1070', 'NABUMETONE [WHO-DD]', 'BSPBio_000758', 'KBioGR_000687', 'KBioSS_001966', 'MLS001076325', 'BIDD:GT0104', 'DivK1c_000850', 'SPECTRUM1503650', 'SPBio_002097', 'SPBio_002957', 'Nabumetone, analytical standard', 'BPBio1_000834', 'GTPL7245', 'Nabumetone (JP17/USP/INN)', 'NABUMETONE [ORANGE BOOK]', 'BDBM40128', 'HMS502K12', 'KBio1_000850', 'KBio2_001966', 'KBio2_004534', 'KBio2_007102', 'M01AX01', 'NINDS_000850', 'HMS1570F20', 'HMS1922G10', 'HMS2090D13', 'HMS2093I05', 'HMS2097F20', 'HMS2230H12', 'HMS3259I16', 'HMS3652M04', 'HMS3714F20', 'HMS3885A22', 'Pharmakon1600-01503650', 'BCP12152', 'HY-B0559', 'Tox21_110647', 'CCG-39507', 'NSC758623', 's4051', 'AKOS009529199', 'Tox21_110647_1', '4-(6-methoxy-2-naphthyl)butan-2-one', 'DB00461', 'KS-1371', 'NC00579', 'IDI1_000850', 'NCGC00016853-02', 'NCGC00016853-03', 'NCGC00016853-06', 'NCGC00016853-13', 'NCGC00095063-01', 'NCGC00095063-02', 'AC-19025', 'BN166181', 'SBI-0051869.P002', 'AB00052392', 'AM20040460', 'FT-0629765', 'FT-0672583', 'NS00003590', 'SW197312-3', 'D00425', 'L10109', 'AB00052392-13', 'AB00052392_14', 'AB00052392_15', 'EN300-1853581', 'A826072', 'Q425207', 'SR-01000759138-2', 'SR-01000759138-3', 'BRD-K65146499-001-04-8', 'BRD-K65146499-001-14-7', 'Nabumetone, British Pharmacopoeia (BP) Reference Standard', 'Nabumetone, European Pharmacopoeia (EP) Reference Standard', 'Nabumetone, United States Pharmacopeia (USP) Reference Standard', 'nabumetone', 'Nabumetone', '42924-53-8']	228.11503	2.4244600000000007	missing	mcebio	pluskal_mce_1D1_M20_id
BYJAVTDNIXVSPW-UHFFFAOYSA-N	BYJAVTDNIXVSPW	c1ccc2c(c1)CCCC2C1=NCCN1	c1ccc2c(c1)CCCC2C1=NCCN1	tetrahydrozoline	['tetrahydrozoline', 'Tetryzoline', '84-22-0', 'Tetryzolin', '2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole', 'Tyzanol', 'Tetryzolinum', 'Tetrahydrozolinum', 'Tetrizolina', '2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline', 'teetryzoline', 'tetryzolina', 'Caltheon', 'HSDB 7471', 'Tetryzolinum [INN-Latin]', 'Tetrizolina [INN-Spanish]', '2-Tetralin-1-yl-4,5-dihydro-1H-imidazole', 'EINECS 201-522-3', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-', 'BRN 0011442', '(-)-Tetrahydrozoline', 'UNII-S9U025Y077', 'CHEBI:28674', 'Tetryzoline, (-)-', 'Tetrahydrozoline, (-)-', '2-IMIDAZOLINE, 2-(1,2,3,4-TETRAHYDRO-1-NAPHTHYL)-', 'S9U025Y077', '4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole', 'P7M4KML3S8', 'DTXSID1047861', '5-23-07-00394 (Beilstein Handbook Reference)', 'Tetryzoline (INN)', 'TETRYZOLINE [INN]', 'Tetryzolinum (INN-Latin)', 'Tetrizolina (INN-Spanish)', '67731-53-7', '(RS)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, (-)-', 'Tetryzoline [INN:BAN]', 'Opticlear', 'Caltheon (TN)', 'Tetryzolinum (Latin)', 'Spectrum_001036', '2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride', 'Prestwick0_000698', 'Prestwick1_000698', 'Prestwick2_000698', 'Prestwick3_000698', 'Spectrum2_001330', 'Spectrum3_000582', 'Spectrum4_000871', 'Spectrum5_001022', 'UNII-P7M4KML3S8', 'CHEMBL1266', 'Lopac0_001137', 'SCHEMBL34760', 'BSPBio_000855', 'BSPBio_002024', 'KBioGR_001561', 'KBioSS_001516', 'TETRAHYDROZOLINE [MI]', 'TETRYZOLINE [WHO-DD]', 'cid_10648', 'DivK1c_000854', 'SPBio_001459', 'SPBio_002776', 'TETRAHYDROZOLINE [HSDB]', 'BPBio1_000941', 'TETRAHYDROZOLINE [VANDF]', 'DTXCID7027837', 'BDBM96559', 'KBio1_000854', 'KBio2_001516', 'KBio2_004084', 'KBio2_006652', 'KBio3_001524', 'R01AA06', 'R01AB03', 'S01GA02', 'NINDS_000854', 'HMS3561J13', 'HMS3886I20', 'HY-B0556', 'MFCD00216026', 's5727', 'AKOS003659212', 'CCG-202845', 'DB06764', 'SDCCGSBI-0051104.P005', 'IDI1_000854', 'MRF-0000521', 'NCGC00016018-03', 'NCGC00016018-04', 'NCGC00016018-07', 'NCGC00016018-11', 'NCGC00016018-19', 'NCGC00089820-02', 'AS-56347', 'SBI-0051104.P004', '2-tetralin-1-yl-2-imidazoline;hydrochloride', 'CS-0009512', 'FT-0690208', 'NS00010346', 'C07912', 'D08578', 'D96077', 'EN300-708780', 'AB00053551_11', 'AB00053551_12', 'Q425109', 'BRD-A28856712-003-05-4', 'BRD-A28856712-003-15-3', 'rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline', '2-(1,2,3,4-Tetrahydro-1-naphthalenyl)-4,5-dihydro-1H-imidazole', 'STL163582', '522-48-5', 'Tetrahydrozoline (hydrochloride)', 'Tetrahydrozoline hydrochloride', 'Tetrahydrozoline HCl', 'Tetryzoline hydrochloride', 'Tyzine', 'Visine', 'Murine Plus', 'Vasopos', 'Tyzanol hydrochloride', '2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole hydrochloride', 'NSC-757339', '0YZT43HS7D', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, monohydrochloride', 'MLS000069739', 'DTXSID7045316', '2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline hydrochloride', '2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline monohydrochloride', '2-tetralin-1-yl-4,5-dihydro-1H-imidazole hydrochloride', '522-48-5 (HCl)', 'SMR000058219', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, hydrochloride (1:1)', 'DTXCID5025316', 'Rhinopront', 'Yxin', '2-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)-4,5-DIHYDRO-1H-IMIDAZOLE HCL', 'SR-01000000161', 'EINECS 208-329-3', 'UNII-0YZT43HS7D', 'AI3-50165', 'Tetryzoline HCl', 'tetrahydrozoline monohydrochloride', 'Tetrahydrozoline hydrochloride [USP]', 'MFCD00058029', 'Prestwick_1025', 'Tyzine (TN)', 'Opera_ID_1724', 'NCGC00016485-01', 'CAS-522-48-5', 'SCHEMBL25702', 'MLS000079025', 'MLS001146954', 'MLS002222291', 'MLS002548902', 'SPECTRUM1500567', 'CHEBI:9492', 'CHEMBL1200413', 'HY-B0556A', 'HMS1570K17', 'HMS1921C21', 'Pharmakon1600-01500567', 'ALBB-023224', 'BCP15857', 'Tox21_110450', 'Tox21_501137', 'CCG-39268', 'NSC757339', '2-IMIDAZOLINE, 2-(1,2,3,4-TETRAHYDRO-1-NAPHTHYL)-, HYDROCHLORIDE', 'AKOS015899540', 'Tox21_110450_1', 'AC-1110', 'LP01137', 'NC00484', 'NSC 757339', 'Tetrahydrozoline hydrochloride, >=98%', 'NCGC00016018-10', 'NCGC00094403-01', 'NCGC00094403-02', 'NCGC00094403-03', 'NCGC00094403-04', 'NCGC00094403-05', 'NCGC00261822-01', 'TETRYZOLINE HYDROCHLORIDE [MART.]', 'AS-15973', 'Tetrahydrozoline hydrochloride (JAN/USP)', 'TETRYZOLINE HYDROCHLORIDE [WHO-DD]', 'TETRAHYDROZOLINE HYDROCHLORIDE [MI]', 'TETRAHYDROZOLINE HYDROCHLORIDE [JAN]', 'EU-0101137', 'FT-0675067', 'S4043', 'SW197098-3', 'T3148', 'TETRAHYDROZOLINE HYDROCHLORIDE [VANDF]', 'VU0239726-5', 'D01023', 'EN300-119536', 'T 4264', 'TETRAHYDROZOLINE HYDROCHLORIDE [USP-RS]', 'TETRYZOLINE HYDROCHLORIDE [EP MONOGRAPH]', 'A851840', 'Q-201816', 'SR-01000000161-2', 'SR-01000000161-8', 'TETRAHYDROZOLINE HYDROCHLORIDE [ORANGE BOOK]', 'Q27237368', 'TETRAHYDROZOLINE HYDROCHLORIDE [USP MONOGRAPH]', 'Z1695906783', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-,monohydrochloride', '2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazolehydrochloride', '4,5-Dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole Hydrochloride', '4,5-Dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole monohydrochloride', 'Tetrahydrozoline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Tetrahydrozoline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Tetrahydrozoline hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Tetryzoline (hydrochloride)', 'tetrahydrozoline', 'Tetrahydrozoline (hydrochloride)', '522-48-5']	200.131349	1.99878	positive	mcebio	pluskal_mce_1D1_M20_id
JLQUFIHWVLZVTJ-UHFFFAOYSA-N	JLQUFIHWVLZVTJ	CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2	CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2	Carbosulfan	['Carbosulfan', '55285-14-8', 'Marshal', 'Posse', 'Dibutylaminosulfenylcarbofuran', 'FMC 35001', 'V1DGN4AK6G', 'DTXSID5023950', 'CHEBI:38476', '(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate', '2,3-Dihydro-2,2-dimethyl-7-benzofuranyl ((dibutylamino)thio)methylcarbamate', 'Marshall', 'Caswell No. 463C', 'Carbamic acid, ((dibutylamino)thio)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester', 'Carbamic acid, [(dibutylamino)thio]methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester', 'N-[(Dibutylamino)thio]-N-methylcarbamic Acid 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl Ester', 'DTXCID603950', '(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(dibutylamino)sulfanylmethyl]carbamate', '2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl](methyl)carbamate', 'CAS-55285-14-8', 'Carbosulfan [ANSI:BSI:ISO]', 'EINECS 259-565-9', 'UNII-V1DGN4AK6G', 'RCRA waste no. P189', 'EPA Pesticide Chemical Code 090602', 'BRN 1397995', 'Sheriff', 'AI3-29259', 'Carbosulfan solution', 'N-((DIBUTYLAMINO)THIO)-N-METHYLCARBAMIC ACID 2,3-DIHYDRO-2,2-DIMETHYL-7-BENZOFURANYL ESTER', '2,3-Dihydro-2,2-dimethyl-7-benzofuranyl (di-n-butylaminosulfenyl)methylcarbamate', 'CARBOSULFAN [MI]', 'CARBOSULFAN [ISO]', 'Marshal/suscon (Salt/Mix)', 'Marshal 10G (Salt/Mix)', 'Marshall 10G (Salt/Mix)', '((Dibutylamino)thio)methylcarbamic acid, 2,2-dimethyl-2,3-dihydro-7-benzofuranyl ester', 'SCHEMBL73138', 'Carbosulfan, analytical standard', 'CHEMBL2228572', 'HY-B2015', 'OMS 3022', 'Tox21_202336', 'Tox21_300473', 'FMC-35001', '2,3-Dihydro-2,2-dimethyl-7-benzofuryl ((dibutylamino)thio)methylcarbamate', '2,3-Dihydro-2,2-dimethylbenzofuran-7-yl (dibutylaminothio)methylcarbamate', 'AKOS007930378', 'Carbosulfan 10 microg/mL in Isooctane', 'CS-5168', '((Dibutylamino)thio)methylcarbamic acid 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester', 'Carbamic acid, ((dibutylamino)thio)methyl-, 2,2-dimethyl-2,3-dihydro-7-benzofuranyl ester', 'Carbosulfan 100 microg/mL in Isooctane', 'NCGC00248073-01', 'NCGC00248073-02', 'NCGC00254293-01', 'NCGC00259885-01', 'AC-10554', 'MS-26235', 'FT-0602926', 'NS00008805', 'C18416', 'Carbosulfan, PESTANAL(R), analytical standard', '2,2-dimethyl-2,3-dihydrobenzofuran-7-yl dibutylaminothio(methyl)carbamate', '2,3-Dihydro-2,2-dimethyl-7-benzofuranyl[(dibutylamino)thio]methyl carbamate', '2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl (dibutylamino)sulfanyl(methyl)carbamate #', '2,3-DIHYDRO-2,2-DIMETHYL-7-BENZOFURANYL N-((DIBUTYLAMINO)THIO)-N-METHYLCARBAMATE', 'Carbosulfan-[d18]', 'DB-052710', 'Carbosulfan', 'Carbosulfan', '55285-14-8']	380.213364	4.316570000000004	positive	mcebio	pluskal_mce_1D1_M20_id
FBOUIAKEJMZPQG-AWNIVKPZSA-N	FBOUIAKEJMZPQG	CC(C)(C)C(O)C(=Cc1c(Cl)cc(Cl)cc1)n1cncn1	CC(C)(C)C(O)/C(=C\c1c(Cl)cc(Cl)cc1)n1cncn1	Diniconazole	['Diniconazole', '83657-24-3', '76714-88-0', 'Diniconazole [ISO]', 'Diclopentezol', '70217-36-6', '(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol', 'X82HVO1N83', 'DTXSID2040363', 'CHEBI:83909', '(E)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ol', 'Spotless', 'Mixor', 'Ortho spotless', 'Sumi', 'Nb (pesticide)', '1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-', 'Rac-diniconazole', 'Sumi-8', 'Nb 2', '(1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol', '(1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol', '(e)-(rs)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1h-1,2,4-triazol-1-yl)pent-1-en-3-ol', '1H-1,2,4-Triazole-1-ethanol,b-[(2,4-dichlorophenyl)methylene]-a-(1,1-dimethylethyl)-, (E)-', 'Sumi 8-12.5WP', 'S-3308L', 'XE-779 L', 'XE 779', 'UNII-X82HVO1N83', 'Spotless, Mixor', '1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol', 'S-3308-10', 'DINICONAZOLE [MI]', 'SCHEMBL21284', 'SCHEMBL21286', 'CHEMBL135386', 'DTXCID0020363', 'FBOUIAKEJMZPQG-AWNIVKPZSA-N', 'HY-B1948', 'Tox21_300887', 'MFCD01678675', 'AKOS025310613', 'CS-5213', 'Diniconazole 10 microg/mL in Isooctane', 'NCGC00168303-01', 'NCGC00168303-02', 'NCGC00254791-01', '1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (betaE)-', '1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (E)-', '1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (E)-(+-)-', '1H-1,2,4-Triazole-1-ethanol,b-[(2,4-dichlorophenyl)methylene]-a-(1,1-dimethylethyl)-, (bE)-', 'AS-14255', 'CAS-83657-24-3', 'NS00010212', 'C18720', 'A838806', 'A840628', 'Q27157324', '(+)-(E)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-1-penten-3-ol', '(-)-(E)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-1-penten-3-ol', '(E)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-1-penten-3-ol', 'Diniconazole', 'Diniconazole', '83657-24-3']	325.074868	3.935290000000003	both	mcebio	pluskal_mce_1D1_M20_id
WOSNCVAPUOFXEH-UHFFFAOYSA-N	WOSNCVAPUOFXEH	Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1	Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1	Thifluzamide	"['Thifluzamide', '130000-40-7', 'N-(2,6-Dibromo-4-(trifluoromethoxy)phenyl)-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide', 'Thifluzamide [ISO]', 'N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide', '2J3TB6Z254', ""2',6'-dibromo-2-methyl-4'-trifluoromethoxy-4-trifluoromethyl-1,3-thiazole-5-carboxanilide"", '5-Thiazolecarboxamide, N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-', 'Thifluzamide 10 microg/mL in Cyclohexane', 'Thifluzamide 10 microg/mL in Acetonitrile', 'N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-5-thiazolecarboxamide', 'N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide', 'UNII-2J3TB6Z254', '5-Thiazolecarboxamide, N-(2,6-dibromo-4-(trifluoromethoxy)phenyl)-2-methyl-4-(trifluoromethyl)-', 'MON24000', 'N-(2,6-DIBROMO-4-(TRIFLUOROMETHOXY)PHENYL)-2-METHYL-4-(TRIFLUOROMETHYL)-5-THIAZOLECARBOXAMIDE', 'MON 24000', 'MON-24000', 'THIFLUZAMIDE [MI]', 'SCHEMBL18064', 'DTXSID6057954', 'CHEBI:81794', 'Thifluzamide, analytical standard', 'AMY22476', 'HY-B2004', 'MFCD03428071', 'AKOS015896604', 'CS-5214', '5-Thiazolecarboxamide,N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-', 'LS-14174', 'NS00015419', 'T3648', 'C18505', 'A1-01907', 'Q19309974', ""2',6-Dibromo-2-methyl-4'-trifluoromethoxy-4-trifluoromethyl-1,3-thiazole-5-carboxanilide"", 'Thifluzamide', 'Thifluzamide', '130000-40-7']"	525.842092	5.139070000000001	negative	mcebio	pluskal_mce_1D1_M20_id
CUFNKYGDVFVPHO-UHFFFAOYSA-N	CUFNKYGDVFVPHO	c1ccc2cccc-2cc1	c1ccc2cccc-2cc1	azulene	['azulene', '275-51-4', 'Cyclopentacycloheptene', 'Azunamic', 'Bicyclo[5.3.0]decapentaene', 'azulen', 'Bicyclo(5.3.0)decapentaene', 'Bicyclo(5.3.0)-1,3,5,7,9-decapentaene', 'Bicyclo(5.3.0)-deca-2,4,6,8,10-pentaene', 'MFCD00003810', '82R6M9MGLP', 'CHEBI:31249', 'Azulene (JAN)', 'NSC-89248', 'AZULENE [JAN]', 'EINECS 205-993-6', 'NSC 89248', 'UNII-82R6M9MGLP', 'Azulene, 99%', 'AZULENE [INCI]', 'AZULENE [MI]', 'AZULENE [MART.]', 'AZULENE [WHO-DD]', 'bicyclo(5.3.0)-deca-1,3,5,7,9-pentaene', 'Azulene, analytical standard', 'Azusalen [as sodium sulfonate]', 'CHEMBL3272628', 'DTXSID2059770', 'HY-B0055', 'NSC89248', 'AKOS015840881', 'CS-15638', 'Bicyclo[5.3.0]-1,5,7,9-decapentaene', 'A0634', 'Bicyclo(0.3.5)deca-1,3,5,7,9-pentaene', 'CS-0006517', 'FT-0622537', 'NS00013373', 'Azulene, standard for GC, >=99.0% (GC)', 'bicyclo[5.3.0]deca-2,4,6,8,10-pentaene', 'C13408', 'D09768', 'A819116', 'Q144362', 'SR-01000944574', 'J-016811', 'SR-01000944574-1', 'BICYCLO-(0.3.5)-DECA-1,3,5,7,9-PENTAENE', 'BICYCLO-(5.3.0)-DECA-2,4,6,8,10-PENTAENE', 'InChI=1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8', 'DB-047243', 'azulene', 'Azulene', '275-51-4']	128.0626	2.4113800000000003	missing	mcebio	pluskal_mce_1D1_M20_id
IMONTRJLAWHYGT-ZCPXKWAGSA-N	IMONTRJLAWHYGT	C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C	C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	Norethindrone acetate	['Norethindrone acetate', 'Norethisterone acetate', '19-Norethindrone acetate', '51-98-9', 'Norlutin acetate', 'Orlutate', 'Norethisteron acetate', 'ENTA', 'Aygestin', 'Norlutate', 'Primolut-Nor', '19-Norethisterone acetate', 'Gestakadin', 'Milligynon', 'Miniphase', 'Progylut', 'Milli-Anovlar', 'Norethysterone acetate', 'Norlutin A', 'Norlutine acetate', 'Norethindrone 17-acetate', '19-Norethynyltestosterone acetate', 'Norethynyltestosterone acetate', 'Norethynyltestosterone', '17alpha-Ethynyl-19-nortestosterone acetate', 'CCRIS 485', 'SH 420', '(17-alpha)-Norethindrone acetate', 'UNII-9S44LIC7OJ', 'EINECS 200-132-0', '9S44LIC7OJ', 'Norethindrone acetate [USP]', 'NSC 22844', 'NSC-22844', 'Norethisteroni acetas', '17-Hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one acetate', 'BRN 2064104', 'CHEBI:7628', 'DTXSID4023381', '17-alpha-Ethinyl-19-nortestosterone acetate', '17-alpha-Ethynyl-19-nortestosterone acetate', '17alpha-Ethynyl-17beta-acetoxy-19-norandrost-4-en-3-one', '17beta-Acetoxy-19-nor-17alpha-pregn-4-en-20-yn-3-one', 'SH-420', 'Norethisterone 17-acetate', '17beta-Hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one acetate', '17alpha-Ethinyl-19-nortestosterone 17beta-acetate', '17alpha-Ethinyl-19-nortestosterone-17beta-acetate', '17alpha-Ethynyl-17-hydroxyestr-4-en-3-one acetate', 'Norethindrone acetate (USP)', '17-alpha-Ethinyl-19-nortestosterone-17-beta-acetate', '17-alpha-Ethynyl-17-hydroxyestr-4-en-3-one acetate', '17-Acetoxy-19-nor-17alpha-pregn-4-en-20-yn-3-one', '17-Acetoxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one', 'DTXCID601071', '17-Hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one acetate', '17-Acetyloxy(17-alpha)-19-norpregn-4-estren-17-beta-ol-acetate-3-one', 'Monogest', '19-Nor-17alpha-ethynyltestosterone Acetate', 'FEMHRT COMPONENT NORETHINDRONE ACETATE', '17.alpha.-Ethynyl-19-nortestosterone acetate', 'ORIAHNN COMPONENT NORETHINDRONE ACETATE', 'ACTIVELLA COMPONENT NORETHINDRONE ACETATE', 'COMBIPATCH COMPONENT NORETHINDRONE ACETATE', 'MYFEMBREE COMPONENT NORETHINDRONE ACETATE', 'NORETHINDRONE ACETATE COMPONENT OF FEMHRT', 'NORETHINDRONE ACETATE COMPONENT OF ORIAHNN', 'ESTROSTEP FE COMPONENT NORETHINDRONE ACETATE', 'NORETHINDRONE ACETATE COMPONENT OF ACTIVELLA', 'NORETHINDRONE ACETATE COMPONENT OF MYFEMBREE', 'Norethisterone acetate (JAN)', 'LO LOESTRIN FE COMPONENT NORETHINDRONE ACETATE', 'NORETHINDRONE ACETATE COMPONENT OF COMBIPATCH', 'TRI-LEGEST FE COMPONENT NORETHINDRONE ACETATE', 'NORETHINDRONE ACETATE COMPONENT OF ESTROSTEP FE', 'Norlutin-A', 'NORETHINDRONE ACETATE COMPONENT OF LO LOESTRIN FE', 'NORETHINDRONE ACETATE COMPONENT OF TRI-LEGEST FE', 'NORETHISTERONE ACETATE [JAN]', 'NORETHINDRONE ACETATE (USP-RS)', 'NORETHINDRONE ACETATE [USP-RS]', 'NORETHISTERONE ACETATE (MART.)', 'NORETHISTERONE ACETATE [MART.]', 'Ethinyl-nortestosterone acetate', 'NORETHINDRONE ACETATE (USP MONOGRAPH)', 'NORETHINDRONE ACETATE [USP MONOGRAPH]', 'NORETHISTERONE ACETATE (EP MONOGRAPH)', 'NORETHISTERONE ACETATE [EP MONOGRAPH]', '(17beta)-17-ethynyl-3-oxoestr-4-en-17-yl acetate', 'SH-420C', 'Ortho Micronor', '19-Norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-, (17.alpha.)-', 'NCGC00183366-01', 'Aygestin (TN)', 'norethindrone-acetate', '[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate', '17.alpha.-Ethinyl-19-nortestosterone acetate', '19-nor-17alpha-Pregn-4-en-20-yn-3-one, 17-acetoxy-', 'Estr-4-en-3-one, 17alpha-ethynyl-17-hydroxy-, acetate', '(17-alpha)-17-(Acetyloxy)-19-norpregn-4-en-20-yn-3-one', '17-alpha-Ethynyl-17-beta-acetoxy-19-norandrost-4-en-3-one', 'Norethisterone acetate (Norethindrone acetate)', '17-Acetoxy-19-nor-17.alpha.-pregn-4-en-20-yn-3-one', '17.alpha.-Ethinyl-19-nortestosterone 17.beta.-acetate', '19-nor-17.alpha.-Pregn-4-en-20-yn-3-one, 17-acetoxy-', 'SCHEMBL37530', '17-Hydroxy-19-nor-17.alpha.-pregn-4-en-20-yn-3-one acetate', '17.beta.-Acetoxy-19-nor-17.alpha.-pregn-4-en-20-yn-3-one', '17-Acetyloxy(17.alpha.)-19-norpregn-4-estren-17.beta.-ol-acetate-3-one', '17.beta.-Hydroxy-19-nor-17.alpha.-pregn-4-en-20-yn-3-one acetate', 'CHEMBL1201146', '19-Nor-17-alpha-pregn-4-en-20-yn-3-one, 17-acetoxy-', 'IMONTRJLAWHYGT-ZCPXKWAGSA-N', 'HMS3259A16', 'NORETHINDRONE ACETATE [MI]', '19-Nor-17alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-, acetate', '19-Norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-, (17alpha)', 'BCP11908', 'HY-B1710', 'NSC22844', 'Tox21_113371', 'NORETHINDRONE ACETATE [VANDF]', 's5785', 'AKOS016010517', 'CS-7730', 'NC00575', 'NORETHISTERONE ACETATE [WHO-DD]', 'NORETHISTERONE ACETATE [WHO-IP]', 'CAS-51-98-9', 'NCGC00159500-02', 'NCGC00183366-07', '(1S,11S,15S,2R,10R,14R)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0<2,7>.0<11 ,15>]heptadec-6-en-14-yl acetate', 'AS-13383', 'CPD001906776', 'NORETHINDRONE ACETATE [ORANGE BOOK]', '17a-Ethynyl-19-nortestosterone 17b-acetate', 'N0450', 'NORETHISTERONI ACETAS [WHO-IP LATIN]', 'C08152', 'D00953', 'T72561', '17.alpha.-Ethynyl-17-hydroxyestr-4-en-3-one acetate', '19-Nor-17.alpha.-pregn-4-en-20-yn-3-one, acetate', 'BRD-K96037667-001-01-4', 'Q47495694', '17.alpha.-Ethinyl-19-nortestosterone-17.beta.-acetate', 'WLN: L E5 B666 OV MUTJ E FOV1 F1UU1 -B&EF', '(17alpha)-3-oxo-19-norpregn-4-en-20-yn-17-yl acetate', '17.alpha.-Ethynyl-17.beta.-acetoxy-19-norandrost-4-en-3-one', '19-Norethindrone acetate, VETRANAL(TM), analytical standard', 'Norethindrone acetate, United States Pharmacopeia (USP) Reference Standard', 'Norethisterone acetate, European Pharmacopoeia (EP) Reference Standard', 'Norethisterone acetate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'MFCD00271615', 'Norethindrone acetate', 'Norethindrone acetate', '51-98-9']	340.203845	4.063300000000004	positive	mcebio	pluskal_mce_1D1_M21_id
OIRFJRBSRORBCM-UHFFFAOYSA-N	OIRFJRBSRORBCM	CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O	CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O	IOPANOIC ACID	['IOPANOIC ACID', '96-83-3', 'Iodopanoic acid', 'Telepaque', 'Cholevid', 'Iopagnost', 'iopanic acid', 'Bilijodon', 'Choladine', 'Jopagnost', 'Cistobil', 'Colepax', 'Copanoic', 'Iopanoicum', 'Polognost', 'Jopanoic acid', '2-(3-Amino-2,4,6-triiodobenzyl)butyric acid', '2-(3-Amino-2,4,6-triiodobenzyl)butanoic acid', 'Acidum iopanoicum', 'Teletrast', 'Iodopanic acid', 'Acido iopanoico', 'Acide iopanoique', '2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid', 'NSC 41706', 'Iopanoate', 'HSDB 3345', '3-Amino-alpha-ethyl-2,4,6-triiodohydrocinnamic acid', 'WIN 2011', 'EINECS 202-539-9', 'NSC-41706', 'UNII-FE9794P71J', 'BRN 2220381', 'Acide iopanoique [INN-French]', 'Acido iopanoico [INN-Spanish]', 'Acidum iopanoicum [INN-Latin]', 'Acido iopanoico [Latin,Spanish]', 'DTXSID6023159', 'FE9794P71J', '2-Ethyl-3-(3-amino-2,4,6-triiodophenyl)propionic acid', '3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropanoic acid', '3-Amino-alpha-ethyl-2,4,6-triiodobenzenepropanoic acid', 'Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-', 'Hydrocinnamic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-', '(pm)-3-Amino-alpha-ethyl-2,4,6-triiodohydrocinnamic acid', 'CHEBI:5951', 'DTXCID603159', 'beta-(3-Amino-2,4,6-triiodophenyl)-alpha-ethylpropionic acid', 'Iopanoic acid [USP:INN:BAN:JAN]', '2-[(3-amino-2,4,6-triiodo-phenyl)methyl]butanoic acid', 'Benzenepropanoic acid, 3-amino-.alpha.-ethyl-2,4,6-triiodo-', 'IOPANOIC ACID (MART.)', 'IOPANOIC ACID [MART.]', 'Acide iopanoique (INN-French)', 'Acido iopanoico (INN-Spanish)', 'Acidum iopanoicum (INN-Latin)', 'Acido iopanoico (Latin,Spanish)', '3-Amino-.alpha.-ethyl-2,4,6-triiodobenzenepropanoic acid', 'Hydrocinnamic acid, 3-amino-.alpha.-ethyl-2,4,6-triiodo-', 'IOPANOIC ACID (EP IMPURITY)', 'IOPANOIC ACID [EP IMPURITY]', 'Iopanoic acid (USP:INN:BAN:JAN)', '.alpha.-Ethyl-.beta.-(3-amino-2,4,6-triiodophenyl)propionic acid', 'IOPANOIC ACID (EP MONOGRAPH)', 'IOPANOIC ACID (USP IMPURITY)', 'IOPANOIC ACID [EP MONOGRAPH]', 'IOPANOIC ACID [USP IMPURITY]', 'Acid, Iopanoic', 'Acide iopanoique [French]', 'Acid, Iodopanoic', 'SR-05000001877', 'CAS-96-83-3', 'Telepaque (TN)', 'NCGC00016357-01', 'Spectrum_001576', 'Prestwick0_001052', 'Prestwick1_001052', 'Prestwick2_001052', 'Prestwick3_001052', 'Spectrum2_001206', 'Spectrum4_000879', 'Spectrum5_001681', 'CHEMBL867', 'IOPANOIC ACID [MI]', '(.+/-.)-Iopanoic acid', 'IOPANOIC ACID [INN]', 'IOPANOIC ACID [JAN]', 'SCHEMBL38976', 'BSPBio_001004', 'IOPANOIC ACID [HSDB]', 'KBioGR_001577', 'KBioSS_002056', 'MLS002154127', 'DivK1c_000902', 'IOPANOIC ACID [VANDF]', 'SPECTRUM1503923', 'SPBio_000992', 'SPBio_002932', 'BPBio1_001106', 'Iopanoic acid (JAN/USP/INN)', 'IOPANOIC ACID [WHO-DD]', 'IOPANOIC ACID [WHO-IP]', 'HMS502N04', 'KBio1_000902', 'KBio2_002056', 'KBio2_004624', 'KBio2_007192', 'OIRFJRBSRORBCM-UHFFFAOYSA-', 'Hydrocinnamic acid,4,6-triiodo-', 'V08AC06', 'NINDS_000902', 'HMS1571C06', 'HMS1922K20', 'HMS2093M03', 'HMS2098C06', 'HMS2231G12', 'HMS3369D07', 'HMS3715C06', 'Iopanoic acid, analytical standard', 'Pharmakon1600-01503923', 'Benzenepropanoic acid,4,6-triiodo-', 'HY-B1664', 'IOPANOIC ACID [ORANGE BOOK]', 'NSC41706', 'Tox21_110394', 'Tox21_303477', 'Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (+-)-', 'CCG-39139', 'MFCD00038687', 'NSC758646', 's5497', 'AKOS015854598', 'Tox21_110394_1', 'CS-8125', 'DB08946', 'NSC-758646', 'IDI1_000902', 'WLN: ZR BI DI FI C1Y2 & VQ', 'ACIDUM IOPANOICUM [WHO-IP LATIN]', 'NCGC00095082-01', 'NCGC00095082-02', 'NCGC00095082-03', 'NCGC00095082-06', 'NCGC00257386-01', 'AS-66216', 'SMR001233434', 'SBI-0051863.P002', '2-(2-carbamimidoylsulfanylethyl)isothiourea', '2-(3-Amino-2,6-triiodobenzyl)butyric acid', 'AB00052387', 'FT-0631496', 'I0300', 'NS00007827', 'C08217', 'D01014', 'T73105', 'AB00052387_07', 'EN300-7397738', '2-(3-Amino-2,4,6-triiodobenzyl)butanoic acid #', 'A845646', 'Q1672108', 'SR-05000001877-1', 'SR-05000001877-3', 'W-100130', '2-Ethyl-3-(3-amino-2,6-triiodophenyl)propionic acid', '3-(3-Amino-2,6-triiodophenyl)-2-ethylpropanoic acid', '3-Amino-.alpha.-ethyl-2,6-triiodohydrocinnamic acid', '3-amino-alpha-ethyl-2,4,6-triiodobenzenepropanoicacid', 'BRD-A42628519-001-04-1', 'BRD-A42628519-001-07-4', '3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropionic Acid', '3-Amino-.alpha.-ethyl-2,4,6-triiodohydrocinnamic acid', 'Iopanoic acid, European Pharmacopoeia (EP) Reference Standard', '.beta.-(3-Amino-2,4,6-triiodophenyl)-.alpha.-ethylpropionic acid', '.beta.-(3-Amino-2,6-triiodophenyl)-.alpha.-ethylpropionic acid', 'alpha-ETHYL-beta-(3-AMINO-2,4,6-TRIIODOPHENYL)PROPIONIC ACID', 'Benzenepropanoic acid, 3-amino-.alpha.-ethyl-2,4,6-triiodo-, (.+/-.)-', 'BENZENEPROPANOIC ACID, 3-AMINO-alpha-ETHYL-2,4,6-TRIIODO-, (+/-)-', 'BENZENEPROPANOIC ACID, 3-AMINO-.ALPHA.-ETHYL-2,4,6-TRIIODO-, (+/-)-', 'InChI=1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)', 'IOPANOIC ACID', 'Iopanoic acid', '96-83-3']	570.800223	3.300580000000001	missing	mcebio	pluskal_mce_1D1_M21_id
XSCGXQMFQXDFCW-UHFFFAOYSA-N	XSCGXQMFQXDFCW	CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2	CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2	triflupromazine	['triflupromazine', 'Fluopromazine', 'Trifluopromazine', 'Psyquil', 'Vesprin', '146-54-3', 'Adazine', 'Triflupromazina', 'Vetame', 'Triflupromazinum', '2-(Trifluoromethyl)promazine', 'Triflupromazinum [INN-Latin]', 'Triflupromazina [INN-Spanish]', 'Triflupromazin', '10H-Phenothiazine-10-propanamine, N,N-dimethyl-2-(trifluoromethyl)-', 'HSDB 3407', 'Psyquil; Siquil', '2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine', '10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine', 'UNII-RO16TQF95Y', 'EINECS 205-673-6', 'N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine', 'RO16TQF95Y', 'CHEBI:9711', '10-3-(Dimethylamino)propyl-2-(trifluoromethyl)phenothiazine', 'Vesprin (TN)', 'N,N-Dimethyl-2-(trifluoromethyl)-10H-phenothiazine-10-propanamine', 'DTXSID9023704', 'Triflupromazine [USP:INN:BAN]', 'Phenothiazine, 10-(3-(dimethylamino)propyl)-2-(trifluoromethyl)-', 'Trifluopromazine hydrochloride', 'Triflupromazine [INN]', 'dimethyl({3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl})amine', 'N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine', 'Triflupromazinum (INN-Latin)', 'Triflupromazina (INN-Spanish)', 'TRIFLUPROMAZINE (MART.)', 'TRIFLUPROMAZINE [MART.]', 'Triflupromazine (USP:INN:BAN)', 'TRIFLUPROMAZINE (USP MONOGRAPH)', 'TRIFLUPROMAZINE [USP MONOGRAPH]', 'NSC14959', 'NSC17473', 'N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine hydrochloride', 'CAS-1098-60-8', 'Triflupromazine (USP/INN)', '10-[3-(Dimethylamino)propyl]-2-(trifluoromethyl)phenothiazine', 'Phenothiazine, 10-[3-(dimethylamino)propyl]-2-(trifluoromethyl)-', 'SR-01000000224-4', 'N,N-dimethyl-3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propan-1-amine', 'Spectrum_000095', 'Prestwick0_000053', 'Prestwick1_000053', 'Prestwick2_000053', 'Prestwick3_000053', 'Spectrum4_000741', 'Spectrum5_001282', 'Lopac-T-2896', 'CHEMBL570', 'TRIFLUPROMAZINE [MI]', 'Lopac0_001146', 'SCHEMBL44085', 'BSPBio_000205', 'BSPBio_003444', 'KBioGR_001062', 'KBioSS_000515', 'cid_66069', 'DivK1c_000808', 'TRIFLUPROMAZINE [HSDB]', 'SPBio_002126', 'TRIFLUPROMAZINE [VANDF]', 'BPBio1_000227', 'DTXCID303704', 'GTPL4330', 'TRIFLUPROMAZINE [WHO-DD]', 'BDBM67544', 'KBio1_000808', 'KBio2_000515', 'KBio2_003083', 'KBio2_005651', 'N05AA05', 'NINDS_000808', 'PDSP1_001344', 'PDSP2_001328', 'TRIFLUPROMAZINE [ORANGE BOOK]', 'AKOS040732185', 'N,N-dimethyl-3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)-1-propanamine', 'CCG-205220', 'DB00508', 'SDCCGSBI-0051113.P004', 'IDI1_000808', 'NCGC00016012-01', 'NCGC00016012-02', 'NCGC00016012-03', 'NCGC00016012-04', 'NCGC00016012-05', 'NCGC00016012-06', 'NCGC00016012-07', 'NCGC00016012-08', 'NCGC00016012-09', 'NCGC00016012-16', 'NCGC00024300-04', 'LS-14640', 'NCI60_001029', 'NCI60_001426', 'SBI-0051113.P003', 'AB00053647', 'NS00004109', 'D00390', 'AB00053647_16', 'AB00053647_17', 'EN300-25597616', 'L001149', 'Q510494', 'BRD-K63675182-003-14-5', 'dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amine;hydrochloride', 'N,N-dimethyl-3-[2-(trifluoromethyl)-10-phenothiazinyl]-1-propanamine;hydrochloride', 'N,N-Dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]-1-propanamine #', 'Fluopromazine monohydrochloride', '1098-60-8', 'Triflupromazine (hydrochloride)', 'Triflupromazine hydrochloride', 'Triflupromazine HCl', 'Flumazin', 'Fluorofen', 'Neoprin', 'Siquil', 'Nivoman', 'Vesprin hydrochloride', 'Triflupromazine monohydrochloride', 'MC 4703', 'NSC-14959', 'NSC-17473', 'MLS000069672', '9E75N4A5HM', 'DTXSID8045804', '10H-Phenothiazine-10-propanamine, N,N-dimethyl-2-(trifluoromethyl)-, monohydrochloride', 'N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;hydrochloride', 'MC-4703', 'NCGC00094410-02', 'SMR000058517', '10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine monohydrochloride', 'DTXCID6025804', '10-(3-Dimethylaminopropyl)-2-(trifluoromethyl)phenothiazine hydrochloride', 'CHEBI:9712', 'N,N-dimethyl-2-(trifluoromethyl)-10H-phenothiazine-10-propanamine, monohydrochloride', 'WLN: T C666 BN ISJ B3N1&1 EXFFF', 'SR-01000000224', 'Triflupromazine hydrochloride [JAN]', 'EINECS 214-149-6', 'Trifluopromazine hydrochloride (VAN)', 'NSC 14959', 'NSC 17473', 'UNII-9E75N4A5HM', '10-[3-(Dimethylamino)propyl]-2-(trifluoromethyl)phenothiazine hydrochloride', '10-[3-(Dimethylamino)propyl]-2-(trifluoromethyl)phenothiazine monohydrochloride', '10H-Phenothiazine-10-propanamine,N-dimethyl-2-(trifluoromethyl)-, monohydrochloride', 'N,N-dimethyl-3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propan-1-amine hydrochloride', 'N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine hydrochloride', 'Prestwick_893', 'Triflupromazine hydrochloride [USP:JAN]', 'Opera_ID_486', 'Fluopromazine hydrochloride', 'MLS001148408', 'MLS002222277', 'SCHEMBL317144', 'SPECTRUM1503118', 'REGID_for_CID_66069', 'CHEMBL1201102', 'HMS1568K07', 'HMS1922G15', 'Pharmakon1600-01503118', 'HY-B0909', 'Tox21_111276', 'Tox21_501146', 'MFCD00058103', 'NSC758387', 's5565', 'AKOS024288004', 'Tox21_111276_1', 'CCG-213116', 'LP01146', 'NSC-758387', 'Phenothiazine, 10-(3-(dimethylamino)propyl)-2-(trifluoromethyl)-, monohydrochloride', 'NCGC00016012-12', 'NCGC00094410-01', 'NCGC00094410-03', 'NCGC00094410-04', 'NCGC00094410-05', 'NCGC00261831-01', 'Triflupromazine hydrochloride (JAN/USP)', 'BS-25525', 'TRIFLUPROMAZINE HYDROCHLORIDE [MI]', 'EU-0101146', 'FT-0736671', 'SW197014-3', 'T3389', 'TRIFLUPROMAZINE HYDROCHLORIDE [MART.]', 'TRIFLUPROMAZINE HYDROCHLORIDE [VANDF]', 'TRIFLUPROMAZINE HYDROCHLORIDE [USP-RS]', 'TRIFLUPROMAZINE HYDROCHLORIDE [WHO-DD]', 'C71345', 'D00800', 'EN300-130484', 'T 2896', 'TRIFLUPROMAZINE HYDROCHLORIDE [GREEN BOOK]', 'TRIFLUPROMAZINE HYDROCHLORIDE [ORANGE BOOK]', 'J-002339', 'SR-01000000224-2', 'SR-01000000224-8', 'TRIFLUPROMAZINE HYDROCHLORIDE [USP MONOGRAPH]', 'Q27108479', 'Z1631505638', 'Triflupromazine Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Triflupromazine hydrochloride, VETRANAL(TM), analytical standard', '10-[3-(Dimethylamino)-1-propyl]-2-(trifluoromethyl)phenothiazine Hydrochloride', 'dimethyl({3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl})amine hydrochloride', 'N,N-Dimethyl-2-(trifluoromethyl)-10H-phenothiazine-10-propanamine hydrochloride (1:1)', 'Phenothiazine, 10-(3-dimethylaminopropyl)-2-(trifluoromethyl)-, hydrochloride', 'Triflupromazine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'triflupromazine', 'Triflupromazine (hydrochloride)', '1098-60-8']	352.122104	4.227850000000004	positive	mcebio	pluskal_mce_1D1_M21_id
NCYVXEGFNDZQCU-UHFFFAOYSA-N	NCYVXEGFNDZQCU	CCN(CC)C(=O)c1cnccc1	CCN(CC)C(=O)c1cnccc1	Nikethamide	['Nikethamide', 'N,N-DIETHYLNICOTINAMIDE', '59-26-7', 'Anacardone', 'Nicethamide', 'Coramine', 'Nikethyl', 'Corvotone', 'Corvin', '3-Pyridinecarboxamide, N,N-diethyl-', 'Anacordone', 'Carbamidal', 'Nicamide', 'Nicetamide', 'Nicorine', 'Pyricardyl', 'Niamine', 'Nicotinic acid diethylamide', 'Camphozone', 'Canfodiamina', 'Cardiamide', 'Cardiamina', 'Cardiamine', 'Coraetamidum', 'Coraethamide', 'Coraethamidum', 'Cordiamine', 'Corethamide', 'Dynamicarde', 'Nicordamin', 'Niketamide', 'Niketharol', 'Niketilamid', 'Niquetamida', 'Procardine', 'Salvacorin', 'Stellamine', 'Ventramine', 'Astrocar', 'Cardamine', 'Cardiagen', 'Cardiamid', 'Cardimon', 'Citocor', 'Coracon', 'Coralept', 'Coravita', 'Corazone', 'Cordiamid', 'Cordiamin', 'Corditon', 'Cordynil', 'Corediol', 'Corespin', 'Coretone', 'Cormotyl', 'Cornotone', 'Corotonin', 'Corovit', 'Corvitan', 'Corvitol', 'Corywas', 'Danamine', 'Dinacoryl', 'Dynacoryl', 'Elitone', 'Eucoran', 'Hansacor', 'Inicardio', 'Kardiamid', 'Kardonyl', 'Kordiamin', 'Leptamin', 'Mediamid', 'Nicoryl', 'Nikardin', 'Niketamid', 'Nikorin', 'Percoral', 'Procorman', 'Reformin', 'Rehormin', 'Salvacard', 'Sancora', 'Solyacord', 'Stiminol', 'Stimulin', 'Tonocor', 'Corivo', 'Cormed', 'Cormid', 'Diethylnicotinamide', 'Diethyl-Nicotamide', 'Nisetamide', 'Nicor', 'N,N-diethylpyridine-3-carboxamide', 'Dietilamide-Carbopiridina', 'Diaethyl-nicotinamid', 'Nicethamidum', 'Pyridine-3-carboxydiethylamide', 'Carditonic', 'Vasazol', 'Pyridine-3-carboxylic acid diethylamide', 'N,N-Diethyl-3-pyridinecarboxamide', '.beta.-Pyrimidum', 'Nicotinamide, N,N-diethyl-', 'Ni-Cor', 'Diethylamid kyseliny nikotinove', 'MFCD00006386', 'NSC-130820', 'DTXSID9046524', '368IVD6M32', 'Nikethamide (INN)', 'NCGC00166026-01', 'Nicaethamidum', 'Nicotinamide,N-diethyl-', 'beta-Pyrimidum', 'NIKETHAMIDE [INN]', 'WLN: T6NJ CVN2&2', 'Nicetamide [DCIT]', '3-Pyridinecarboxamide,N-diethyl-', 'Nicetamida', 'Coramin', 'Nicetamida [INN-Spanish]', 'Nicethamidum [INN-Latin]', 'Diaethyl-nicotinamid [German]', 'Diaethylamidum acidi nicotinici', 'EINECS 200-418-5', 'NSC 130820', 'Diethylamid kyseliny nikotinove [Czech]', 'BRN 0005743', 'Nickethamide', 'Niketamine', 'Nikethamide [INN:BAN:NF]', 'Ecoran', 'UNII-368IVD6M32', 'AI3-01438', 'Coractiv N', 'Carditonic (TN)', 'N,N-diethyl nicotinamide', 'NIKETHAMIDE [MI]', 'NIKETHAMIDE [MART.]', 'NIKETHAMIDE [WHO-DD]', 'MLS004773905', 'SCHEMBL246456', 'N,N-Diethylnicotinamide, 99%', 'CHEMBL2104607', 'DTXCID7026524', '3-(N,N-Diethylcarbamoyl)pyridine', 'CHEBI:134814', 'HMS3264D18', 'HMS3886G05', 'NIKETHAMIDE [EP MONOGRAPH]', 'Pharmakon1600-01506157', 'HY-B1280', 'Tox21_112295', 'BDBM50248014', 'NSC-62103', 'NSC760377', 's4887', 'AKOS003607578', 'N,N-Diethylnicotinamide (Nikethamide)', 'CCG-213619', 'CS-8003', 'DB13655', 'MB00187', 'NSC-169863', 'NSC-760377', 'CAS-59-26-7', 'NCGC00166026-02', 'AC-12043', 'AC-31724', 'AS-48195', 'SMR000059067', 'D0514', 'NS00008862', 'D07408', 'F19704', 'AB01563149_01', 'EN300-6492955', 'Q902548', 'SR-01000939653', 'SR-01000939653-2', 'W-105333', 'N,N-Diethylnicotinamide, tested according to Ph.Eur.', 'Z31723199', 'Nikethamide, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H', 'NSC62103', 'NSC130820', 'NSC169863', 'DB-053354', 'Nikethamide', 'Nikethamide', '59-26-7']	178.110613	1.50889	positive	mcebio	pluskal_mce_1D1_M21_id
FJCFFCXMEXZEIM-UHFFFAOYSA-N	FJCFFCXMEXZEIM	O=C(O)c1c[n+]([O-])ccc1	O=C(O)c1c[n+]([O-])ccc1	Nicotinic acid N-oxide	['Nicotinic acid N-oxide', '2398-81-4', 'Oxiniacic acid', 'Nicotinic acid 1-oxide', '3-Carboxypyridine 1-oxide', '3-Pyridinecarboxylic acid, 1-oxide', '1-oxidopyridin-1-ium-3-carboxylic acid', 'Nicotinic acid oxide', 'N-Hydroxynicotinic acid', '3-Carboxypyridine N-oxide', '3-Pyridinecarboxylic acid oxide', 'Nicotinic acid, 1-oxide', 'Pyridine-3-carboxylic acid N-oxide', '3-carboxypyridin-1-ium-1-olate', 'MFCD00006201', 'NSC-93890', 'YY03Q39E6L', 'DTXSID2046543', 'NCGC00166106-01', 'DTXCID0026543', 'NICOTINIC ACID-N-OXIDE', 'Acido oxiniacico', 'Acide oxiniacique', 'Acidum oxiniacicum', 'pyridine-3-carboxylic acid 1-oxide', 'CAS-2398-81-4', 'Oxiniacic acid [INN:DCF]', 'UNII-YY03Q39E6L', 'oxiniacic-acid', 'Acide oxiniacique [INN-French]', 'Acido oxiniacico [INN-Spanish]', 'Acidum oxiniacicum [INN-Latin]', 'EINECS 219-265-0', 'NSC 93890', 'Nicotinic acid, N-oxide', 'EC 219-265-0', 'OXINIACIC ACID [MI]', '3-Pyridylcarboxylate N-oxide', 'OXINIACIC ACID [INN]', 'SCHEMBL129209', 'Nicotinic acid N-oxide, 99%', 'CHEMBL1591725', 'CHEBI:134763', 'FJCFFCXMEXZEIM-UHFFFAOYSA-N', 'HMS3264A16', 'Pharmakon1600-01506168', 'BCP32247', 'NSC93890', 'Tox21_112319', 'AC8656', 'BDBM50427220', 'NSC760387', 'AKOS000120397', 'Tox21_112319_1', 'CCG-214004', 'NSC-760387', 'NCGC00166106-03', 'SY112140', 'FT-0634246', 'N0497', 'NS00027528', 'EN300-20386', 'AB01563244_01', 'AJ-333/25022123', 'SR-01000944277', 'J-015305', 'SR-01000944277-1', 'Q27294770', 'F2191-0174', 'Z104477974', 'Oxiniacic acid;Nicotinic acid 1-oxide;3-Carboxypyridine 1-oxide', '3-Pyridinecarboxylic acid 1-oxide', '3-(Oxylatocarbonyl)pyridine 1-oxide', 'BBL012227', 'STK012697', 'DB-046311', 'Nicotinic acid N-oxide', 'Nicotinic acid N-oxide', '2398-81-4']	139.026943	-0.03651	both	mcebio	pluskal_mce_1D1_M21_id
NZHGWWWHIYHZNX-CSKARUKUSA-N	NZHGWWWHIYHZNX	COc1c(OC)cc(C=CC(=O)Nc2ccccc2C(=O)O)cc1	COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1	tranilast	"['tranilast', '53902-12-8', 'Rizaben', 'trans-Tranilast', '70806-55-2', 'Tranilastum', 'MK 341', 'N-(3,4-Dimethoxycinnamoyl)anthranilic acid', 'Tranilast trans-', 'MK-341', 'Tranilast (trans-)', '(E)-2-(3-(3,4-dimethoxyphenyl)acrylamido)benzoic acid', 'SB-252218', 'HVF50SMY6E', 'NSC-758970', '2-((3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl)amino)benzoic acid', '2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid', 'MLS000028468', 'Tranilast (SB 252218)', '53902-17-3', 'CHEBI:77572', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino]benzoic Acid', 'MFCD00864787', 'NCGC00018185-05', 'SMR000058373', '2-{[(2e)-3-(3,4-Dimethoxyphenyl)prop-2-Enoyl]amino}benzoic Acid', '(E)-2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino]benzoic acid', 'BENZOIC ACID, 2-((3-(3,4-DIMETHOXYPHENYL)-1-OXO-2-PROPENYL)AMINO)-', 'Tranilastum [INN-Latin]', '2-(3-(3,4-dimethoxyphenyl)acrylamido)benzoic acid', 'Tranilast [USAN:INN:JAN]', '2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid', 'Tranpro', '2-({(2E)-3-[3,4-bis(methyloxy)phenyl]prop-2-enoyl}amino)benzoic acid', 'Benzoic acid,2-[[3-(3-methoxy-4-propoxyphenyl)-1-oxo-2-propenyl]amino]-', 'Rizaben (TN)', ""N-(3',4'-dimethoxycinnamoyl)anthranilic acid"", 'SR-01000003092', ""n-(3',4'-dimethoxycinnamoyl) anthranilic acid"", 'UNII-HVF50SMY6E', 'DTXSID7023693', 'Benzoic acid, 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino]-', 'Anthranilic acid, N-(3,4-dimethoxycinnamoyl)-', 'Tranilast- Bio-X', 'MK 341;SB 252218', 'NU-3450', 'TRANILAST [INN]', 'TRANILAST [JAN]', 'TRANILAST [MI]', 'SB 252218', 'TRANILAST [USAN]', 'Opera_ID_1657', 'TRANILAST [MART.]', 'T 0318', 'TRANILAST [WHO-DD]', 'Lopac0_001193', 'SCHEMBL29875', 'BSPBio_003561', 'MLS000759509', 'MLS001065902', 'MLS001077269', 'MLS001424045', 'MLS002207030', 'MLS006010043', 'SPECTRUM1505333', 'CHEMBL415324', 'DTXCID403693', 'GTPL6326', 'Tranilast (JP17/USAN/INN)', 'BDBM21613', 'CHEBI:92320', 'HMS2051F05', 'HMS2089L07', 'HMS2094I21', 'HMS2230F18', 'HMS3263P07', 'HMS3412G17', 'HMS3648A16', 'HMS3676G17', 'HMS3713J04', 'Pharmakon1600-01505333', '(2-Phenylthiazol-5-yl)methylamine', 'AMY14167', 'BCP06359', 'BCP15888', 'HY-B0195', 'Tox21_110836', 'Tox21_501193', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino] benzoic acid', 'AC-940', 'CCG-39992', 'HB1201', 'HSCI1_000076', 'NSC758970', 's5871', 'AKOS002841076', 'Tranilast, >=98% (HPLC), powder', 'DB07615', 'KS-1193', 'LP01193', 'NC00171', 'NSC 758970', 'SDCCGSBI-0051160.P004', 'NCGC00018185-04', 'NCGC00018185-06', 'NCGC00018185-08', 'NCGC00018185-09', 'NCGC00018185-10', 'NCGC00018185-20', 'NCGC00018185-23', 'NCGC00018185-26', 'NCGC00021458-04', 'NCGC00021458-05', 'NCGC00021458-07', 'NCGC00261878-01', 'AC-35254', 'BD164491', ""N-5'"", 'SB252218', 'SBI-0051160.P003', 'CAS-53902-12-8', 'EU-0101193', 'NS00068062', 'S1439', 'SW197551-3', 'N-(3 ,4 -dimethoxycinnamoyl)anthranilic acid', 'D02027', 'AB00382987-18', 'AB00382987-19', 'AB00382987_21', 'A829819', 'A923780', '2-(3,4-Dimethoxy-trans-cinnamoylamino)benzoic acid', 'Q-201849', 'Q2325594', 'SR-01000003092-2', 'SR-01000003092-4', 'SR-01000003092-9', 'BRD-K17849083-001-02-2', 'BRD-K17849083-001-03-0', 'BRD-K19533706-001-01-9', 'Q27164069', 'SR-01000003092-16', '2-[3-(3,4-Dimethoxyphenyl)-acryloylamino]-benzoic acid', '2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid', '2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic Acid', 'tranilast; 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino] benzoic acid', 'D27', 'MK-341; SB 252218', 'tranilast', 'Tranilast', '53902-12-8']"	327.110673	1.6390499999999997	both	mcebio	pluskal_mce_1D1_M21_id
WSNODXPBBALQOF-VEJSHDCNSA-N	WSNODXPBBALQOF	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(F)(F)COc1ccccc1	CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O	Tafluprost	['Tafluprost', '209860-87-7', 'Taflotan', 'Zioptan', 'AFP-168', 'MK-2452', 'Saflutan', '1O6WQ6T7G3', 'CHEBI:66899', 'MK2452', 'UNII-1O6WQ6T7G3', '(Z)-isopropyl 7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', 'Tapros', 'TAFLUPROST (MART.)', 'TAFLUPROST [MART.]', 'isopropyl (5Z)-7-{(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoate', 'propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate', '5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-', 'Zioptan (TN)', 'tafluprostum', 'C25H34F2O5', 'tafluprost opthalmic', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, 1-methylethyl ester, (5Z)-', 'isopropyl (5Z)-7-((1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', 'ISOPROPYL (5Z)-7-((1R,2R,3R,5S)-2-((1E)-3,3-DIFLUORO-4-PHENOXYBUT-1-ENYL)-3,5-DIHYDROXYCYCLOPENTYL)HEPT-5-ENOATE', 'Isopropyl (5Z)-7-{(1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5-dihydroxycyclopentyl}hept-5-enoate', 'Tafluprost [INN]', 'Tafluprost Ophthalmic', 'TAFLUPROST [MI]', 'TAFLUPROST [JAN]', 'TAFLUPROST [INCI]', 'TAFLUPROST [USAN]', 'TAFLUPROST [VANDF]', 'TAFLUPROST [WHO-DD]', 'Tafluprost (JAN/USAN/INN)', 'Tafluprost [USAN:INN:BAN]', 'GTPL7451', 'SCHEMBL1286148', 'CHEMBL1963683', 'TAFLUPROST [ORANGE BOOK]', 'EX-A564', 'S01EE05', 'DTXSID401021504', 'HMS3649F04', 'MK2452AFP-168', 'HY-B0600', 'DE-085', 'DE-118', 's4851', 'AKOS025294885', 'CCG-269257', 'DB08819', '1ST15027', 'AS-75193', 'isopropyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoate', 'NS00001192', 'D06274', 'EN300-21680961', 'SR-01000946707', 'J-502635', 'Q2139543', 'SR-01000946707-1', 'Z2568721846', '(Z)-isopropyl 7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy cyclopentyl)hept-5-enoate', '(Z)-isopropyl7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', '1-Methylethyl (5-Z)-7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-5-heptenoate', '1-methylethyl (5Z)-7-((1R,2R, 3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy -1-butenyl-3,5-dihydroxycyclopentyl)-5-heptenoate', '1-methylethyl (5Z)-7-((1R,2R, 3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy-1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoate', '1-methylethyl (5Z)-7-((1R,2R, 3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy-1-butenyl-3,5-dihydroxycyclopentyl)-5-heptenoate', '1-methylethyl (5Z)-7-((1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5-dihydroxycyclopentyl)hept-5-enoate', '1-methylethyl (5Z)-7-{(1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5- dihydroxycyclopentyl}hept-5-enoate', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5- dihydroxycyclopentyl)-, 1-methylethyl ester, (5Z)-', '5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-(phenoxy)but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate', 'AFP-168;MK2452', 'AFP-168; MK2452', 'Tafluprost', 'Tafluprost', '209860-87-7']	452.237431	4.220590000000005	both	mcebio	pluskal_mce_1D1_M21_id
XQZXYNRDCRIARQ-LURJTMIESA-N	XQZXYNRDCRIARQ	CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I	C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I	iopamidol	"['iopamidol', '60166-93-0', 'Iopamiron', 'Iopamiro', 'Isovue', 'Niopam', 'Solutrast', 'iomapidol', 'Gastromiro', 'Iopamidol 300', 'Iopamidolum', 'Oypalomin', 'Iopamiron 300', 'Iopamiron 370', 'Jopamiron 200', 'Iopamiro 370', 'Isovue-370', 'Niopam 300', 'Iopamidol-200', 'Iopamidol-250', 'Iopamidol-300', 'Iopamidol-370', 'SQ-13396', 'Scanlux-300', 'Scanlux-370', 'Isovue-128', 'Isovue-200', 'Isovue-250', 'Isovue-300', 'Isovue-M 200', 'Isovue-M 300', 'B-15000', 'Iopamidolum [INN-Latin]', '62883-00-5', 'EINECS 262-093-6', 'UNII-JR13W81H44', 'BRN 6250226', ""(S)-N,N'-bis(2-Hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-5-lactamidoisophthalamide"", 'DTXSID1023158', 'SQ 13396', 'CHEBI:31711', 'HSDB 8075', 'SQ 13,396', 'JR13W81H44', 'Iopamidol-200 in plastic container', 'Iopamidol-250 in plastic container', 'Iopamidol-300 in plastic container', 'Iopamidol-370 in plastic container', '(S)-N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanamido)-2,4,6-triiodoisophthalamide', ""L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5-lactamide isophthalamide"", 'L-5alpha-Hydroxypropionylamino-2,4,6-triiodoisophthalic acid di(1,3-dihydroxy-2-propylamide)', 'DTXCID203158', 'L-5alpha-Idrossipropionilamino-2,4,6-triiodoisoftal-di(1,3-diidrossi-2-propilamide)', 'Iopamidol [USAN:USP:INN:BAN:JAN]', ""1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo-, (S)-"", 'Solutrast 370', 'NCGC00016892-01', 'Isovue 370', 'CAS-60166-93-0', 'Iopamidolum (INN-Latin)', 'IOPAMIDOL (MART.)', 'IOPAMIDOL [MART.]', ""1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-(((2S)-2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo-"", 'IOPAMIDOL (EP IMPURITY)', 'IOPAMIDOL [EP IMPURITY]', 'IOPAMIDOL (EP MONOGRAPH)', 'IOPAMIDOL [EP MONOGRAPH]', 'IOPAMIDOL (USP MONOGRAPH)', 'IOPAMIDOL [USP MONOGRAPH]', 'Jopamidol', 'Iopamidol (USAN:USP:INN:BAN:JAN)', ""N,N'-bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide"", 'N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-[(2S)-2-hydroxypropanamido]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'B 15000', 'iopamidolo', 'Iopamyron', 'Isovue-M', ""(S)-N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-2,4,6-triiodo-5-lactamidoisophthalamide"", 'Iopamiron (TN)', ""1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo-"", '1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide', ""Iopamidol; N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide"", ""N,N'-bis(1,3-dihydroxypropan-2-yl)-5-(((2S)-2-hydroxypropanoyl)amino)-2,4,6-triiodobenzene-1,3-dicarboxamide"", 'Isovue (TN)', ""N,N'Bis"", 'B-15000;SQ-13396', 'IOPAMIDOL [INN]', 'IOPAMIDOL [JAN]', 'IOPAMIDOL [MI]', 'IOPAMIDOL [USAN]', 'Prestwick0_000871', 'Prestwick1_000871', 'Prestwick2_000871', 'Prestwick3_000871', 'IOPAMIDOL [VANDF]', 'Iopamidol (JP17/USP)', 'ISOVUE200', 'ISOVUE250', 'ISOVUE300', 'ISOVUE370', 'IOPAMIDOL [WHO-DD]', ""(S)-N,N'-Bis"", 'SCHEMBL27781', 'BSPBio_000941', 'SPBio_002862', 'BPBio1_001037', 'IOPAMIDOL [ORANGE BOOK]', 'CHEMBL1200932', 'SCHEMBL23804118', 'V08AB04', 'XQZXYNRDCRIARQ-LURJTMIESA-N', 'HMS1570P03', 'HMS2097P03', 'HMS3714P03', 'Pharmakon1600-01502304', 'HY-B0684', 'Tox21_110668', 'MFCD00867931', 'NSC759636', 's4532', 'AKOS015891034', 'Tox21_110668_1', 'CCG-213024', 'DB08947', 'KS-1421', 'NCGC00016892-02', 'NCGC00016892-04', '(S)-N,N inverted exclamation marka-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-2,4,6-triiodo-5-lactamidoisophthalamide', ""(S)-N,N'-Bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodoisophthaldiamide"", 'AB00513941', 'NS00000229', 'D01797', 'H11976', 'hydroxypropanamido)-2,4,6-triiodoisophthalamide', 'AB00513941_02', 'A834067', 'EN300-19767815', 'Q424788', 'Q-201245', '(S)-N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-(2-', 'BRD-K75868704-001-01-2', ""L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5- lactamide isophthalamide"", ""(S)-N,N'-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[(2-hydroxy-1-oxopropyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide"", ""N,N'-Bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2S)-2-hydroxypropanoylamino)-2,4,6-triiodoisophthalamide"", ""N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodo-1,3-benzenedicarboxamide"", ""N,N'-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide"", 'N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-benzene-1,3-dicarboxamide', 'ACT03261', 'B-15000; SQ-13396', 'iopamidol', 'Iopamidol', '60166-93-0']"	776.854109	-1.5043299999999995	both	mcebio	pluskal_mce_1D1_M21_id
RBNWAMSGVWEHFP-UHFFFAOYSA-N	RBNWAMSGVWEHFP	CC1(O)CCC(C(C)(C)O)CC1	CC1(O)CCC(C(C)(C)O)CC1	TERPIN	['TERPIN', 'p-Menthane-1,8-diol', 'trans-Terpin', '80-53-5', 'cis-p-Menthan-1,8-diol', '565-48-0', '1,8-Terpin', '4-p-Menthan-1,8-diol', '565-50-4', '4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol', 'Terpin, trans-', 'cis-1,8-p-Menthanediol', 'trans-1,8-Terpin', 'trans-p-Menthan-1,8-diol', 'Terpene', 'NSC 403856', 'Terpin trans-form [MI]', 'trans-1,8-p-Menthanediol', 'trans-p-Menthane-1,8-diol', 'cis-4-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol', 'Terpinol', 'NSC-403856', '4HW1S44T5G', 'MPF495B08R', 'Cyclohexanemethanol, 4-hydroxy-.alpha.,.alpha.,4-trimethyl-', 'DTXSID7023643', '4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol', 'NCGC00159414-02', 'Dipenteneglycol', 'Terpin (VAN)', 'Terpin [BAN]', 'UNII-4HW1S44T5G', 'UNII-MPF495B08R', 'Terpinhydrat', 'trans_terpin', 'EINECS 201-288-2', 'EINECS 209-279-5', 'p-Mentha-1,8-diol', 'TERPIN [WHO-DD]', 'TERPIN [MI]', 'cis-p-Menthane-1,8-diol', 'EC 201-288-2', '4-(2-Hydroxy-2-propanyl)-1-methylcyclohexanol', 'SCHEMBL19192', '4-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol', 'DTXCID903643', 'SCHEMBL5377815', 'SCHEMBL9536260', 'CHEMBL1414114', 'CHEMBL1513871', 'CHEMBL1651998', 'Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-', 'CHEBI:134806', 'CHEBI:179539', 'DTXSID401031800', 'DTXSID501031803', 'Pharmakon1600-01506188', 'Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-, trans-', 'HY-N4324', 'Tox21_111646', 'NSC403856', 'NSC760418', 'AKOS022099020', 'AKOS024348939', 'AKOS037514988', 'CAS-80-53-5', 'Cyclohexanemethanol,.alpha.,4-trimethyl-', 'NCGC00159414-01', 'NCGC00159414-03', 'NCGC00159414-04', 'NCGC00159414-05', 'NCGC00159414-06', 'NCGC00166136-01', 'AS-83272', 'NCI60_003817', 'PD132153', 'trans-Terpin, analytical standard, for GC', 'CS-0032749', 'NS00004546', 'NS00079759', 'T2344', 'AB01563167_01', '4-(1-Hydroxy-1-methylethyl)-1-methylcyclohexanol', 'cis-4-Hydroxy-|A,|A,4-trimethylcyclohexanemethanol', 'TERPIN MONOHYDRATE IMPURITY D [EP IMPURITY]', 'W-107311', '4-(1-Hydroxy-1-methylethyl)-1-methylcyclohexanol #', 'Q27259605', 'Q27284154', '(1R,4R)-4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL', 'CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, CIS-', 'CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, TRANS-', 'cis-Terpin', 'BBL034665', 'STL356461', '2451-01-6', 'Terpin (hydrate)', 'TERPIN HYDRATE', 'Terpin monohydrate', 'p-Menthane-1,8-diol monohydrate', 'Terpin cis-form hydrate', 'cis-Terpin hydrate', 'Terpinol hydrate', 'terpinene hydrate', '4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol hydrate', 'Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-, monohydrate', 'cis-p-methane-1,8-diol monohydrate', 'Cis-p-menthane-1,8-diol monohydrate', 'Terpin monohydrate;cis-Terpin hydrate', 'NSC-760418', 'S3V868548T', 'Terpin hydrate (USP)', 'Terpin hydrate [USP]', 'terpine hydrate', 'TERPINHYDRATE', 'AI3-01762', 'SCHEMBL29867', 'TERPIN HYDRATE [VANDF]', 'SCHEMBL2487459', 'TERPIN HYDRATE [MART.]', 'CHEMBL2105614', 'TERPIN HYDRATE [USP-RS]', 'TERPIN HYDRATE [WHO-DD]', 'UNII-S3V868548T', '4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol hydrate', '4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol,hydrate', 'DTXSID00947401', 'HMS3264B12', 'p-Menthane-1,8-diol, monohydrate', 'HY-B1063', 'MFCD00167312', 's4577', 'TERPIN CIS-FORM HYDRATE [MI]', 'AKOS016013500', 'AKOS024288517', 'TERPIN HYDRATE [USP MONOGRAPH]', 'CCG-213672', 'CCG-266507', 'CS-4619', 'DB13163', 'KS-1430', 'NSC 760418', 'TERPIN MONOHYDRATE [EP MONOGRAPH]', 'D06081', 'D92597', 'EN300-8109909', 'SR-01000944230', 'J-015549', 'Q2273017', 'SR-01000944230-1', '4-(2-Hydroxypropan-2-yl)-1-methyl-Cyclohexan-1-Ol', '4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate', '4-(2-Hydroxypropan-2-yl)-1-methylcyclohexan-1-ol--water (1/1)', 'rel-(1s,4s)-4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol hydrate', 'Terpin hydrate, United States Pharmacopeia (USP) Reference Standard', '(1S,4S)-4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL HYDRATE', 'CIS-4-HYDROXY-ALPHA,ALPHA,4-TRIMETHYLCYCLOHEXANEMETHANOL MONOHYDRATE', 'CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, HYDRATE (1:1), CIS-', 'CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, MONOHYDRATE', 'Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-, hydrate (1:1), cis-', 'Terpin monohydrate; cis-Terpin hydrate', 'TERPIN', 'Terpin (hydrate)', '2451-01-6']	172.14633	1.6985	missing	mcebio	pluskal_mce_1D1_M21_id
GLBJJMFZWDBELO-UHFFFAOYSA-N	GLBJJMFZWDBELO	COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1	COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1	pimobendan	['pimobendan', '74150-27-9', 'pimobendane', 'Acardi', 'dl-Pimobendan', 'Vetmedin', 'd-Pimobendan', 'Pimobendan, (-)-', '(-)-Pimobendan', 'Pimobendanum', 'l-Pimobendan', 'Racemic pinobendan', '(+)-Pimobendan', 'UD-CG 115 BS', 'UD-CG 115', 'UD-CG-115BS', 'Racemic pimobendan', '118428-37-8', 'Pimobendan, (+)-', 'Pimobendan (Vetmedin)', 'UDCG-115', 'UD-CG-115', 'Pimobendan [INN-Spanish]', 'Pimobendane [INN-French]', 'Pimobendanum [INN-Latin]', 'UNII-34AP3BBP9T', '118428-38-9', '34AP3BBP9T', '3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one', '6-(2-(4-METHOXYPHENYL)-1H-BENZO[D]IMIDAZOL-5-YL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE', 'CHEBI:32003', 'BRN 4207330', 'CHEMBL24646', '613JXV89SU', '9HTU209Z0N', 'DTXSID8048280', '3(2H)-Pyridazinone, 4,5-dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-, (+)-', '3(2H)-Pyridazinone, 4,5-dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-, (-)-', '6-(2-(4-Methoxyphenyl)-4,5-dihydro-1H-benzimidazol-5-yl)-5-methyl-3(2H)-pyridazinone', 'FORTEKOR PLUS COMPONENT PIMOBENDAN', 'PIMOBENDAN COMPONENT OF FORTEKOR PLUS', 'Pimobendan (INN-Spanish)', 'Pimobendane (INN-French)', 'Pimobendanum (INN-Latin)', 'PIMOBENDAN (MART.)', 'PIMOBENDAN [MART.]', '3(2H)-Pyridazinone, 4,5-dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-', '6-(2-(4-methoxyphenyl)-1H-benzo[d]imidazol-6-yl)-5-methyl-4,5-dihydropyridazin-3(2H)-one', '6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one', 'PIMOBENDAN (USP-RS)', 'PIMOBENDAN [USP-RS]', 'PIMOBENDAN (EP IMPURITY)', 'PIMOBENDAN [EP IMPURITY]', 'PIMOBENDAN (USP MONOGRAPH)', 'PIMOBENDAN [USP MONOGRAPH]', 'PIMOBENDAN (EMA EPAR VETERINARY)', 'PIMOBENDAN [EMA EPAR VETERINARY]', '3(2H)-PYRIDAZINONE, 4,5-DIHYDRO-6-(2-(4-METHOXYPHENYL)-1H-BENZIMIDAZOL-5-YL)-5-METHYL-, (+/-)-', '3(2H)-PYRIDAZINONE, 4,5-DIHYDRO-6-(2-(4-METHOXYPHENYL)-1H-BENZIMIDAZOL-6-YL)-5-METHYL-', '(+)-UD-CG 115BS', '(-)-UD-CG 115BS', 'NCGC00274063-01', 'UNII-613JXV89SU', 'UNII-9HTU209Z0N', 'VetmedinChew', 'Pimobendan [USAN:INN:BAN]', 'rac Pimobendan', 'UD-CG115', 'Pimobendan,USP', 'Pimobendan EP5', '6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-4,5-dihydropyridazin-3(2H)-one', 'Vetmedin-CA1', 'Acardi (TN)', 'SolutitionKitsPimobendan', 'PIMOBENDAN [MI]', 'PIMOBENDAN [INN]', 'PIMOBENDAN [JAN]', 'PIMOBENDAN [USAN]', '(+)-4,5-Dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-3(2H)-pyridazinone', '(-)-4,5-Dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-3(2H)-pyridazinone', '4,5-Dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-3(2H)-pyridazinone', 'PIMOBENDAN [WHO-DD]', 'SCHEMBL27623', 'MLS006010188', 'Pimobendan (JAN/USAN/INN)', 'PIMOBENDAN [GREEN BOOK]', 'DTXCID9028255', 'Pimobendan, >=98% (HPLC)', 'HMS3655I03', 'HMS3884C21', 'KUC109647N', 'BCP02958', 'HY-B0204', 'AC-689', 'BDBM50282617', 'MFCD00761648', 's1550', 'AKOS015851937', 'AKOS015967705', 'CCG-267853', 'DB11450', 'KS-1280', '4,5-dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazole-5-yl)-5-methyl-3(2H)-pyridazinone', 'KSC-210-009', 'NCGC00274063-04', 'NCGC00274063-05', '118428-36-7', 'Pimobendan 100 microg/mL in Acetonitrile', 'SMR002530068', 'BCP0726000255', 'FT-0630830', 'P2779', 'SW219717-1', 'D01133', 'AB01274800-01', 'AB01274800_02', 'EN300-27067685', 'Q414351', 'J-517984', 'Pimobendan, United States Pharmacopeia (USP) Reference Standard', '4,5-dihydro-6-[2-(4-methoxy-phenyl)-1h-benzimidazol-5-yl]-5-methyl-3 (2h)-pyridazinone', '4,5-Dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-5-methyl-3(2H)-pyridazinone', 'Pimobendan for system suitability, European Pharmacopoeia (EP) Reference Standard', '(+/-)-4,5-DIHYDRO-6-(2-(P-METHOXYPHENYL)-5-BENZIMIDAZOLYL)-5-METHYL-3(2H)-PYRIDAZINONE', '6-[2-(4-methoxyphenyl)-1H-1,3-benzodiazol-6-yl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one', '3-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one', 'Pimobendan - Vetmedin', '6-[2-(4-Methoxy-phenyl)-1H-benzoimidazol-5-yl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one', 'pimobendan', 'Pimobendan', '74150-27-9']	334.142976	1.7730399999999995	both	mcebio	pluskal_mce_1D1_M21_id
WPNJAUFVNXKLIM-UHFFFAOYSA-N	WPNJAUFVNXKLIM	COc1c(NC2=NCCN2)c(Cl)nc(C)n1	COc1c(NC2=NCCN2)c(Cl)nc(C)n1	MOXONIDINE	['MOXONIDINE', '75438-57-2', 'Norcynt', 'Nucynt', 'Cynt', '4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine', 'BDF5895', 'BE 5895', '4-chloro-N-imidazolidin-2-ylidene-6-methoxy-2-methylpyrimidin-5-amine', '4-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-5-pyrimidinamine', 'LY 326869', 'BDF 5895', 'Lomox', 'BE-5895', 'LY326869', 'BDF5896', 'BE5895', 'CC6X0L40GW', '5-Pyrimidinamine, 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-', 'CHEMBL19236', 'CHEBI:7009', 'DTXSID5045170', '4-Chloro-5-(2-imidazolin-2-ylamino)-6-methoxy-2-methylpyrimidine', '75438-57-2 (free base)', 'BDF-5896', 'NCGC00015649-02', 'Normoxocin', 'LY-326869', 'BDF-5895', 'CAS-75438-57-2', '4-Chloro-5-(2-imidazolidinyldeneamino)-6-methoxy-2-methylpyrimidine', 'Moxonidinum [Latin]', 'Moxonidina [Spanish]', 'DTXCID3025170', 'Moxonidina', 'Moxonidinum', 'Moxonidine hydrochloride hydrate', 'Moxonidine [INN]', 'UNII-CC6X0L40GW', 'Moxonidine [USAN:INN:BAN]', 'SR-01000075981', 'Moxonidine; 4-Chloro-N-(imidazolidin-2-ylidene)-6-methoxy-2-methylpyrimidin-5-amine', 'Cynt (TN)', 'MOXONIDINE [MI]', 'Moxonidine (USAN/INN)', 'Prestwick0_001016', 'Prestwick1_001016', 'Prestwick2_001016', 'Prestwick3_001016', 'Lopac-M-1559', 'MOXONIDINE [USAN]', 'Monoxidine [common misspelling of Moxonidine]', 'MOXONIDINE [MART.]', 'MOXONIDINE [WHO-DD]', 'Lopac0_000753', 'SCHEMBL49143', 'BSPBio_001171', 'MLS002222183', 'SPBio_003042', 'BPBio1_001289', 'GTPL12574', 'MOXONIDINE [EP MONOGRAPH]', 'HMS1571K13', 'HMS2098K13', 'HMS2230B15', 'HMS3373O04', 'HMS3655B17', 'HMS3715K13', 'HMS3747A03', 'Moxonidine 1.0 mg/ml in Methanol', 'BCP23003', 'EX-A3409', 'HY-B0374', 'Tox21_110190', '2-(6-Chloro-4-methoxy-2-methylpyrimidin-5-ylamino)-2-imidazoline', '4-chloro-6-methoxy-2-methyl-5-(2-imidazolin-2-yl)aminopyrimidine', 'AC-637', 'BDBM50050093', 'MFCD22689455', 'PDSP1_000177', 'PDSP2_000176', 's2066', '4-chloro-N-(imidazolidin-2-ylidene)-6-methoxy-2-methylpyrimidin-5-amine', 'AKOS015895873', 'AKOS015997932', 'Tox21_110190_1', 'AF-0062', 'CCG-204838', 'DB09242', 'SDCCGSBI-0050731.P002', 'NCGC00015649-01', 'NCGC00015649-04', 'NCGC00015649-05', 'NCGC00015649-08', 'NCGC00015649-17', 'NCGC00092355-02', 'SMR000857402', 'AB00514003', 'FT-0601601', 'FT-0657360', 'M2660', 'NS00007154', 'SW196502-4', 'C07451', 'D05087', 'AB00514003-08', 'AB00514003_10', 'EN300-7360649', 'A838414', 'Q419944', 'SR-01000075981-7', 'BRD-K77771411-001-04-4', '(4-Chloro-6-methoxy-2-methyl-pyrimidin-5-yl)-imidazolidin-2-ylidene-amine', '4-chloro-N-(imidazolin-2-ylidene)-6-methoxy-2-methyl-5-pyrimidinamine', 'BDF5895;BDF-5895;BDF 5895;BE 5895; BE-5895; BE5895', '2-(4-Chloro-6-methoxy-2-methyl-pyrimidin-5-ylamino)-4,5-dihydro-3H-imidazol-1-ium', '5-Pyrimidinamine, 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl- (9CI)', '(2R,4R)-1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8- quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic acid', '1008754-16-2', '4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-pyrimidin-5-amine hydrochloride;Moxonidine', 'N-(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)imidazolidin-2-imine', 'ALBB-022451', 'STL419983', 'STL450991', '5-pyrimidinamine, 4-chloro-N-2-imidazolidinylidene-6-methoxy-2-methyl-', 'MOXONIDINE', 'Moxonidine', '75438-57-2']	241.073038	-0.0796100000000003	positive	mcebio	pluskal_mce_1D1_M22_id
IMSSROKUHAOUJS-MJCUULBUSA-N	IMSSROKUHAOUJS	C#CC1(O)CCC2C3CCc4c(ccc(OC)c4)C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(OC)c4)[C@H]3CC[C@@]21C	mestranol	['mestranol', '72-33-3', 'Menophase', 'Norquen', 'Devocin', 'Ovastol', 'EE3ME', 'Ethynylestradiol 3-methyl ether', 'Mestranolum', '3-Methoxyethynylestradiol', 'EE(sub3)ME', 'Ethynylestradiol methyl ether', '3-Methylethynylestradiol', '3-O-Methylethynylestradiol', 'Compound 33355', 'Inostral', '3-Methylethynyloestradiol', '3-Methoxyethynyloestradiol', '3-Methoxy-17alpha-ethynylestradiol', 'SC 4725', 'EE3-ME', '17-Ethynyloestradiol 3-methyl ether', 'component of Norinyl', 'EEI3ME', 'component of Ortho-Novum', '(8R,9S,13S,14S,17R)-17-Ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol', 'EE-3ME', 'Ethinylestradiol 3-methyl ether', 'Ethinyloestradiol 3-methyl ether', 'Ethynyloestradiol 3-methyl ether', 'MLS000028595', 'B2V233XGE7', 'CHEBI:6784', 'DTXSID0020814', '17-Ethynylestradiol 3-methyl ether', 'component of Ovulen', 'component of Norquen', 'delta-MVE', '17alpha-Ethynylestradiol 3-methyl ether', 'NSC-84032', 'Inostral (steroid)', 'Mestranolo [DCIT]', 'NCGC00093347-02', 'Mestranolo', 'SMR000059128', '(17beta)-17-ethynyl-3-(methyloxy)estra-1,3,5(10)-trien-17-ol', 'Mestranolum [INN-Latin]', '(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol', 'DTXCID20814', 'Caswell No. 547A', '.delta.-MVE', '17alpha-Ethinyl estradiol 3-methyl ether', '3-Methoxy-17alpha-ethinylestradiol', '3-Methoxy-17alpha-ethinyloestradiol', '3-Methoxy-17alpha-ethynyloestradiol', '3-Methoxy-17-alpha-ethinylestradiol', '3-Methoxy-17-alpha-ethynylestradiol', '17alpha-Ethynylestradiol methyl ether', '3-Methoxy-17-alpha-ethinyloestradiol', '3-Methoxy-17-alpha-ethynyloestradiol', 'CCRIS 377', '17-alpha-Ethynyloestradiol methyl ether', '17alpha-Ethinylestradiol 3-methyl ether', '8027 C. B.', '17alpha-Ethynyloestradiol 3-methyl ether', '3-Methoxy-17-ethynyloestradiol-17-beta', 'Mestranol [Steroidal oestrogens]', '17alpha-Ethinyl oestradiol 3-methyl ether', 'HSDB 3588', '17-alpha-Ethinyl estradiol 3-methyl ether', '17-alpha-Ethinyl oestradiol 3-methyl ether', 'EINECS 200-777-8', 'NSC 84032', 'EPA Pesticide Chemical Code 115401', '17beta-Estradiol, 17-ethynyl-, 3-(methyl ether)', 'BRN 2625905', 'UNII-B2V233XGE7', 'NSC84032', '17-Ethynyl-3-methoxy-1,3,5(10)-oestratien-17-beta-ol', 'AI3-51798', '3-Methoxy-17alpha-ethynyl-1,3,5(10)-estratrien-17beta-ol', '19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17.alpha.)-', '3-Methoxy-17alpha-ethynyl-1,3,5(10)-oestratrien-17beta-ol', '17-alpha-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17-beta-ol', '3-Methoxy-17-alpha-ethynyl-1,3,5(10)-estratrien-17-beta-ol', '3-Methoxy-17-alpha-ethynyl-1,3,5(10)-oestratrien-17-beta-ol', 'CAS-72-33-3', '3-Methoxy-17-alpha-19-norpregna-1,3,5(10)-trien-20-yn-17-ol', '3-Methoxy-19-nor-17-alpha-pregna-1,3,5(10)-trien-20-yn-17-ol', '3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yn-17-ol', '19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17alpha)-', 'Prestwick_966', 'Mestranol, 99%', 'Mestranol [USAN:USP:INN:BAN:JAN]', 'Estra-1,3,5(10)-trien-17beta-ol, 17-ethynyl-3-methoxy-', 'MESTRANOL [INN]', 'MESTRANOL [JAN]', 'Opera_ID_872', 'MESTRANOL [MI]', 'MESTRANOL [HSDB]', 'MESTRANOL [USAN]', '17alpha-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-', 'Estra-1,3,5(10)-trien-17-beta-ol, 17-alpha-ethynyl-3-methoxy-', 'Prestwick0_000846', 'Prestwick1_000846', 'Prestwick2_000846', 'Prestwick3_000846', 'MESTRANOL [VANDF]', '(+)-17-alpha-Ethynyl-17-beta-hydroxy-3-methoxy-1,3,5(10)-estratriene', '(17-alpha)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol', '17-ethynyl-3-methoxyestra-1(10),2,4-trien-17-ol', 'EE3 ME', 'MESTRANOL [MART.]', '(+)-17-alpha-Ethynyl-17-beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene', '17-alpha-Ethynyl-3-methoxy-17-beta-hydroxy-delta-1,3,5(10)-estratriene', '17-alpha-Ethynyl-3-methoxy-17-beta-hydroxy-delta-1,3,5(10)-oestratriene', '3,17-beta-Dihydroxy-17-alpha-ethynyl-1,3,5(10)-estratriene-3-methyl ether', 'MESTRANOL [USP-RS]', 'MESTRANOL [WHO-DD]', 'SCHEMBL41391', 'BSPBio_000831', 'MLS001077321', 'MLS001424224', 'BIDD:ER0199', 'SPBio_002752', 'Mestranol (JP17/USP/INN)', 'BPBio1_000915', 'ethynylestradiol-3-methyl ether', 'GTPL7087', 'MESTRANOL [ORANGE BOOK]', '17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol', 'CHEMBL1201151', 'MESTRANOL [EP MONOGRAPH]', 'ENOVID COMPONENT MESTRANOL', 'OVULEN COMPONENT MESTRANOL', '17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol', 'MESTRANOL [USP MONOGRAPH]', '3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol', 'HMS1570J13', 'HMS2051J22', 'HMS2097J13', 'HMS2230L20', 'HMS3714J13', 'HY-B0390', 'MESTRANOL COMPONENT OF ENOVID', 'MESTRANOL COMPONENT OF OVULEN', 'Tox21_111200', 'Tox21_301837', '17-alpha-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-', '19-Nor-17alpha-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-', 'AKOS005267152', 'Tox21_111200_1', 'CCG-101067', 'DB01357', 'NC00317', 'NCGC00093347-03', 'NCGC00093347-05', 'NCGC00093347-07', 'NCGC00179410-01', 'NCGC00255342-01', 'AC-13293', 'AS-56063', 'NS00009656', 'S2125', 'Mestranol, VETRANAL(TM), analytical standard', 'C07618', 'C76306', 'D00575', 'Q904308', 'SR-01000695429', 'SR-01000695429-4', 'BRD-K31920458-001-03-8', 'BRD-K31920458-001-23-6', 'Z1557501642', 'Mestranol, European Pharmacopoeia (EP) Reference Standard', '(17beta)-17-ethynyl-3-methoxyestra-1(10),2,4-trien-17-ol', 'Mestranol, United States Pharmacopeia (USP) Reference Standard', '(17alpha)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol', '17.Alpha.-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-meth', '(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene', '(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene', '(+ )-17.alpha.-Ethynyl-17.beta.-hydroxy-3-methoxy-1,3, 5(10)-oestratriene', '(+)-17.alpha.-Ethynyl-17.beta.-hydroxy-3-methoxy-1,3, 5(10)-estratriene', '3-METHOXY-19-NOR-17.ALPHA.-PREGNA-1,3,5(10)-TRIEN-20-YN-17-OL.', '(1S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-ol', '(8R,13S,17R)-17-Ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol', '17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol', 'mestranol', 'Mestranol', '72-33-3']	310.19328	3.343770000000002	missing	mcebio	pluskal_mce_1D1_M22_id
HTKFORQRBXIQHD-UHFFFAOYSA-N	HTKFORQRBXIQHD	C=CCNC(N)=S	C=CCNC(N)=S	ALLYLTHIOUREA	['ALLYLTHIOUREA', 'N-Allylthiourea', '109-57-9', 'Thiosinamine', '1-Allyl-2-thiourea', '1-Allylthiourea', 'Rhodalline', 'Thiosinamin', 'Thiosinaminum', 'Aminosin', 'Rhodallin', 'Tiosinamine', 'Thiourea, 2-propenyl-', 'Allylthiocarbamide', 'Thiocynamine', 'Allyl thiourea', '(2-Propenyl)thiourea', 'Tiosinamin', 'prop-2-enylthiourea', 'Allylthiomocovina', 'Aliltiourea', 'Allylthiouree', 'Tiosinamina', 'Tiosinaminum', 'Urea, 1-allyl-2-thio-', 'Allylthiourea [INN]', 'NSC 1915', 'Thiosinaminum [Latin]', 'alylthiourea', 'CCRIS 4572', 'U 19571', 'Tiosinaminum [INN-Latin]', 'Aliltiourea [INN-Spanish]', 'Allylthiourea [INN-Latin]', 'NSC-1915', 'Tiosinamina [INN-Spanish]', '1-prop-2-en-1-ylthiourea', 'Allylthiouree [INN-French]', 'EINECS 203-683-5', 'UNII-706IDJ14B7', 'BRN 1071470', 'DTXSID3024449', 'CHEBI:74079', 'AI3-17185', '706IDJ14B7', 'DTXCID004449', 'Thiourea, N-2-propen-1-yl-', 'MFCD00004940', 'Thiosinaminum (Latin)', 'NCGC00091400-01', 'NCGC00091400-02', 'Tiosinaminum (INN-Latin)', 'Aliltiourea (INN-Spanish)', 'Allylthiourea (INN-Latin)', 'Tiosinamina (INN-Spanish)', 'Allylthiouree (INN-French)', 'Aliltiourea [Spanish]', 'Allylthiouree [French]', 'Allylthiomocovina [Czech]', 'CAS-109-57-9', 'SMR000685790', 'Thiosinominum', 'allyl-isothiourea', 'Be gone Scars', 'Be gone ScarsTM', '2-propenylthiourea', '2-propenyl thiourea', 'N-2-propenylthiourea', 'ALLYL SULFOUREA', '1-prop-2-enylthiourea', 'N-Allylthiourea, 98%', 'THIOSINAMINE [MI]', 'WLN: SUYZM2U1', 'ALLYL SULFOCARBAMIDE', '(prop-2-en-1-yl)thiourea', 'THIOSINAMINUM [HPUS]', 'SCHEMBL29372', 'MLS000881125', 'MLS000881173', 'BIDD:GT0271', 'ALLYLTHIOUREA [WHO-DD]', 'CHEMBL1451910', 'NSC1915', 'HMS2964J04', 'HMS3264A03', 'HMS3652G17', 'Pharmakon1600-01506125', 'Thiosinamine, 1-Allyl-2-thiourea', 'HY-B0543', 'Tox21_111128', 'Tox21_200898', 'NSC760355', 's4017', 'AKOS001051769', 'Tox21_111128_1', 'CCG-214037', 'NSC-760355', 'NCGC00091400-03', 'NCGC00258452-01', 'AS-31020', 'A0220', 'FT-0622055', 'N-Allylthiourea, purum, >=98.0% (HPLC)', 'NS00005021', 'SW220123-1', 'Acetamide, N-[(2,4-dimethylphenyl)methyl]-', 'EN300-17288', 'AB00443775_03', 'AB00443775_04', 'A802056', 'SR-01000802785', 'Q-100052', 'Q2649520', 'SR-01000802785-3', 'Z56911918', '2-propenyl-thiourea', 'BBL013145', 'STK398238', '1-ALLYL-2-THIOUREA, 98%,', 'Thiosinamine; N-Allylthiourea', 'ALLYLTHIOUREA', 'Allylthiourea', '109-57-9']	116.040819	0.0056000000000002	missing	mcebio	pluskal_mce_1D1_M22_id
OWYLAEYXIQKAOL-UHFFFAOYSA-N	OWYLAEYXIQKAOL	COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1	COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1	Buflomedil	"['Buflomedil', '55837-25-7', '1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-', '4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone', ""2',4',6'-Trimethoxy-4-(1-pyrrolidinyl)butyrophenone"", 'CHEMBL188921', 'V7I71DQ432', 'Buflomedil (INN)', 'BUFLOMEDIL [INN]', 'Buflomedilum', '4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one', 'Buflomedilum [INN-Latin]', 'Buflomedil [INN:BAN:DCF]', 'NCGC00016831-01', 'EINECS 259-851-3', 'CAS-35543-24-9', 'UNII-V7I71DQ432', '4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one', 'BUFLOMEDIL [MI]', 'Prestwick0_000426', 'Prestwick1_000426', 'Prestwick2_000426', 'Prestwick3_000426', 'BUFLOMEDIL [WHO-DD]', 'BSPBio_000412', 'SCHEMBL150905', 'SPBio_002351', 'BPBio1_000454', 'DTXSID5022697', 'CHEBI:94538', 'HY-B0484A', 'OWYLAEYXIQKAOL-UHFFFAOYSA-N', 'BDBM50170664', 'AKOS015967520', 'DB13510', 'NCGC00016831-02', 'NCGC00016831-04', 'NCGC00164382-01', 'AC-11046', 'SBI-0207020.P001', 'CS-0013450', 'FT-0623280', 'NS00000498', 'D07176', 'E79447', 'Q417862', 'W-105544', 'BRD-K19462402-003-03-0', 'BRD-K19462402-003-13-9', '4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone #', '4-Pyrrolidin-1-yl-1-(2,4,6-trimethoxy-phenyl)-butan-1-one', '4-pyrrolidin-1-yl-1-[2,4,6-tris(methyloxy)phenyl]butan-1-one', '35543-24-9', 'Buflomedil (hydrochloride)', 'Buflomedil hydrochloride', 'Buflomedil HCl', 'Fonzylane', 'Loftyl', '4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone hydrochloride', 'MLS000028735', '3J944AFS8S', 'Bufedil', 'DTXSID6046977', '4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride', 'NSC-759291', 'Irrodan', 'SMR000058803', 'Lofton', 'DTXCID4026977', 'Buflocit', 'Buflan', 'Irrodan R', 'BUFLOMEDIL HYDROCHLORIDE [JAN]', 'SR-01000721839', 'LL 1656', 'UNII-3J944AFS8S', '4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one;hydrochloride', 'Prestwick_782', 'EINECS 252-611-9', 'MFCD00078965', 'Opera_ID_262', 'A-48257', 'Buflomedil Hydrochloride,(S)', 'MLS001148174', 'MLS001401458', 'MLS002222262', 'MLS006010627', 'SCHEMBL211907', 'CHEMBL1715107', 'Buflomedil for peak identification', 'HMS1569E14', 'Pharmakon1600-01505992', 'BCP13305', 'HY-B0484', 'Tox21_110636', 'Tox21_301435', '4-(1-Pyrrolidyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone hydrochloride', 'BUFLOMEDIL HYDROCHLORIDE [MI]', 'NSC759291', 's2607', 'AKOS015962015', 'Chlorhydrate de (trimethoxy-2-4-6) phenyl-(pyrrolidine-3) propylacetone', 'Tox21_110636_1', 'AB03021', 'CCG-100878', 'DS-9078', 'NC00128', 'NSC 759291', 'BUFLOMEDIL HYDROCHLORIDE [MART.]', 'Chlorhydrate de (trimethoxy-2-4-6) phenyl-(pyrrolidine-3) propylacetone [French]', 'BUFLOMEDIL HYDROCHLORIDE [WHO-DD]', 'NCGC00016831-06', 'NCGC00180961-01', 'NCGC00256242-01', 'AC-15509', 'B3647', 'Buflomedil hydrochloride, analytical standard', 'FT-0623281', 'SW196920-4', 'BUFLOMEDIL HYDROCHLORIDE [EP MONOGRAPH]', 'Q-200766', 'SR-01000721839-4', 'SR-01000721839-5', 'Q27257293', 'Buflomedil Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Buflomedil hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-BUTANONE, 4-(1-PYRROLIDINYL)-1-(2,4,6-TRIMETHOXYPHENYL)-, HYDROCHLORIDE', 'Buflomedil for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Buflomedil', 'Buflomedil (hydrochloride)', '35543-24-9']"	307.178358	1.3291599999999997	positive	mcebio	pluskal_mce_1D1_M22_id
IBAQFPQHRJAVAV-ULAWRXDQSA-N	IBAQFPQHRJAVAV	OCCN1CC(O)C(O)C(O)C1CO	OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	MIGLITOL	['MIGLITOL', '72432-03-2', 'Glyset', '(2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol', 'Bay-m-1099', 'Miglitolum', 'Bay m 1099', 'Miglitol (Glyset)', 'UNII-0V5436JAQW', 'Seibule', 'Bay 1099', 'Miglitolum [Latin]', '0V5436JAQW', 'DTXSID0023323', 'HSDB 8022', '(2R,3R,4R,5S)-1-(2-Hydroxyethyl)-2-(hydroxymethyl)-3,4,5-piperidinetriol', 'EINECS 276-661-6', 'NSC-758702', 'N-(2-Hydroxyethyl)-1-deoxynojirimycin', 'CHEMBL1561', 'CHEBI:6935', 'DTXCID703323', 'Diastabol', 'N-hydroxylethyl-1-deoxynojirimycin', 'Miglitolum (Latin)', 'NSC 758702', 'Plumarol', 'MIGLITOL (MART.)', 'MIGLITOL [MART.]', '3,4,5-Piperidinetriol, 1-(2-hydroxyethyl)-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-', 'SMR000466381', 'CAS-72432-03-2', 'Glyset (TN)', 'Miglitol [USAN:INN:BAN]', 'BAY1099;BAY-m1099', 'N-(2-Hydroxyethyl)moranoline', 'N-hydroxyethyl-1-desoxynojirimycin', 'NCGC00095127-01', 'N-hydroxyethyl-1-desoxy-nojirimycin', 'MFCD00867240', 'SK-983', 'baym1099', 'MIGLITOL [USAN]', 'MIGLITOL [INN]', 'MIGLITOL [JAN]', 'MIGLITOL [MI]', 'MIGLITOL [VANDF]', 'Bay m1009', 'MIGLITOL [WHO-DD]', '1,5-Dideoxy-1,5-', 'SCHEMBL22593', 'MLS000759514', 'MLS001424128', 'MLS006011963', 'BIDD:GT0732', 'BAY o1099', 'BAY-m1099', 'MIGLITOL [ORANGE BOOK]', 'cid_441314', 'GTPL4842', 'Miglitol (JP17/USAN/INN)', 'BAY1099', 'HMS2051D05', 'HMS3713J07', 'HY-B0481', 'Tox21_111436', 'BDBM50242271', 'AKOS015969689', 'N-(b-Hydroxyethyl)-1-deoxynojirimycin', 'Tox21_111436_1', 'CCG-100920', 'DB00491', 'KS-1242', 'NC00170', 'NCGC00270540-02', 'N-(beta-Hydroxyethyl)-1-deoxynojirimycin', 'M2302', 'NS00004693', 'S2589', 'C07708', 'C76308', 'D00625', 'EN300-119541', 'AB00639982-06', 'AB00639982_08', 'N-hydroxyethyl-1-desoxynojirimycin (BAY o1099)', 'A837526', 'Q772735', 'SR-01000759413', 'SR-01000759413-4', 'W-104490', '1,5-Dideoxy-1,5-((2-hydroxyethyl)imino)-D-glucitol', 'BRD-K44779798-001-06-5', 'Z1269163651', '(2R,3R,4R,5S)-1-ethoxy-2-(hydroxymethyl)piperidine-3,4,5-triol', '(4R,5R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol', '(2R,3R,4R,5S)-1-(2-Hydroxyethyl)-2-(2-hydroxymethyl)-3,4,5-piperidinetriol', '1204250-58-7', '3,4,5-PIPERIDINETRIOL, 1-(2-HYDROXYETHYL)-2-(HYDROXYMETHYL)-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.,5.BETA.))-', '3,4,5-piperidinetriol, 1-(2-hydroxyethyl)-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha, 5beta))-', 'BAY1099; BAY-m1099', 'MIGLITOL', 'Miglitol', '72432-03-2']	207.110673	-3.262099999999999	positive	mcebio	pluskal_mce_1D1_M22_id
MKJIEFSOBYUXJB-GDBMZVCRSA-N	MKJIEFSOBYUXJB	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21	COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)C(=O)C[C@H]21	(+)-Tetrabenazine	['(+)-Tetrabenazine', '1026016-83-0', '(3R,11Br)-Tetrabenazine', 'Tetrabenazine (+)-', '(+)-Tbz', 'Tetrabenazine, (+)-', '(3R,11bR)-Tbz', '(3R,11bR)-3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one', 'Tetrabenazine R,R-form [MI]', '69ENL3U6BF', 'CHEMBL61636', 'CHEBI:64029', '(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one', '(+)-Ro 1-9569', '(3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-one', '2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3R,11bR)-', '(-)-tetrabenazine', '(3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one', '(3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-pyrido[2,1-a]isoquinolin-2-one', '(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', '(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one', '(3R,11bR)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', '(R,R)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one', 'UNII-69ENL3U6BF', 'Tetrabenazine ((+)-)', 'SCHEMBL340173', 'HY-B0590B', 'MKJIEFSOBYUXJB-GDBMZVCRSA-N', 'DTXSID101117156', 'BDBM50048891', 'AKOS025290764', 'CS-5827', 'Tetrabenazine, >=98% (HPLC), solid', 'AC-22623', 'AS-74541', 'D97714', 'P10603', 'EN300-7433031', 'A896752', 'BRD-K24125544-001-01-3', 'Q27132977', '(3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one;Tetrabenazine (+)-', '(3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', '(3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', '(+)-TBZ; (3R,11bR)-TBZ; (3R,11bR)-Tetrabenazine', '(+)-Tetrabenazine', '(+)-Tetrabenazine', '1026016-83-0']	317.199094	2.20386	positive	mcebio	pluskal_mce_1D1_M22_id
NOOCSNJCXJYGPE-UHFFFAOYSA-N	NOOCSNJCXJYGPE	Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1	Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1	FLUNIXIN	"['FLUNIXIN', '38677-85-9', 'Flunixine', 'Flunixinum', 'Flunixino', 'Sch 14714', 'SCH-14714', 'CHEBI:76138', 'Flunixine [INN-French]', 'Flunixinum [INN-Latin]', 'Flunixino [INN-Spanish]', '2-((2-Methyl-3-(trifluoromethyl)phenyl)amino)nicotinic acid', 'UNII-356IB1O400', '356IB1O400', ""2(2'-Methyl-3'-trifluoromethylanilino)nicotinic acid"", 'DTXSID4048565', '2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}nicotinic acid', 'Flunixine (INN-French)', 'Flunixinum (INN-Latin)', 'Flunixino (INN-Spanish)', '2-((2-methyl-3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylic acid', '2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid', '3-Pyridinecarboxylic acid, 2-((2-methyl-3-(trifluoromethyl)phenyl)amino)-', 'Flunixin [USAN]', '2-(alpha(3),alpha(3),alpha(3)-trifluoro-2,3-xylidino)nicotinic acid', '2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid', '3-Pyridinecarboxylic acid, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-', 'Flunixin [USAN:INN:BAN]', 'Banamine-S', 'flunixin-meglumin', 'Banamine Transdermal', 'Flunixin 100 microg/mL in Acetonitrile', 'Flunixin (USAN/INN)', 'FLUNIXIN [INN]', 'FLUNIXIN [MI]', '2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid', '2-(alpha(sup 3),alpha(sup 3),alpha(sup 3)-Trifluoro-2,3-xylidino)nicotinic acid', 'SCHEMBL42911', 'MLS004712071', 'FLUNIXIN [GREEN BOOK]', 'Sch14714', 'CHEMBL1617398', 'DTXCID7028194', '2-[2-Methyl-3-(trifluoromethyl)phenylamino]nicotinic acid', 'BCP12991', 'BDBM50201618', 'MFCD00072033', 'AKOS015963218', 'AC-1265', 'DB11518', 'Flunixin 1000 microg/mL in Acetonitrile', 'SMR000857255', 'FT-0626444', 'NS00008747', 'Flunixin, VETRANAL(TM), analytical standard', 'VU0244596-2', 'D04215', 'Q906934', 'SR-01000883753', 'SR-01000883753-1', '2-(2-methyl-3-trifluoromethylanilino) nicotinic acid', 'BRD-K99984802-098-03-2', 'BRD-K99984802-100-01-0', 'BRD-K99984802-100-06-9', '2-(alpha(SUP 3),alpha(SUP 3),alpha(SUP 3)-TRIFLUORO-2,3-XYLIDINO)NICOTINIC ACID.', '2-(.ALPHA.(SUP 3),.ALPHA.(SUP 3),.ALPHA.(SUP 3)-TRIFLUORO-2,3-XYLIDINO)NICOTINIC ACID.', 'JBO', '42461-84-7', 'Flunixin (meglumine)', 'FLUNIXIN MEGLUMINE', 'Flunixin meglumin', 'Banamine', 'Sch 14714 meglumine', 'Flumeglumine', 'Flunixin-S', 'Flunixin N-methylglucanine', 'Flunixin meglumine salt', 'Sch-14714 meglumine', 'NSC-759583', '8Y3JK0JW3U', 'finadyne', 'CHEBI:76144', '(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentaol 2-((2-methyl-3-(trifluoromethyl)phenyl)amino)nicotinate', '1-Deoxy-1-(methylamino)-D-glucitol 2-(2-methyl-3-(perfluoromethyl)anilino)nicotinate', 'Banamine (Veterinary)', 'Flunixin Meglumine [USAN]', '(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid', 'SMR000875279', 'SR-05000001901', 'EINECS 255-836-0', 'UNII-8Y3JK0JW3U', 'Flunixin meglumine [USAN:USP]', 'Flunixin meglumine (USP)', 'Banamine [vetarynary] (TN)', 'SCHEMBL43691', 'BSPBio_002558', '2-(alpha(sup 3),alpha(sup 3),alpha(sup 3)-Trifluoro-2,3-xylidino)nicotinic acid compound with 1-deoxy-1-(methylamino)-D-glucitol (1:1)', 'MLS001333159', 'MLS002153985', 'SPECTRUM1505113', 'CHEMBL1733447', 'HMS2093I10', 'HMS2234K05', 'HMS3884J07', 'Pharmakon1600-01505113', 'FLUNIXIN MEGLUMINE [MART.]', 'FLUNIXIN MEGLUMINE [USP-RS]', 'HY-B0386', 'FLUNIXIN MEGLUMINE SALT [MI]', 'MFCD01725419', 'NSC759583', 's2108', 'Flunixin meglumine, >=98% (HPLC)', 'AKOS015895954', 'AC-6012', 'CCG-213338', 'FLUNIXIN MEGLUMINE [GREEN BOOK]', 'KS-5126', 'NSC 759583', 'NCGC00180889-01', '2-((2-Methyl-3-(trifluoromethyl)-phenyl)amino)-3-pyridinecarboxylic acid with meglumine compounded', 'D-Glucitol, 1-deoxy-1-(methylamino)-, 2-((2-methyl-3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylate (salt)', 'FLUNIXIN MEGLUMINE [USP MONOGRAPH]', 'SW196448-3', 'D04216', 'H10204', 'AB00920714_05', 'AB00920714_06', 'Flunixin meglumine 100 microg/mL in Acetonitrile', 'Q-201124', 'SR-05000001901-1', 'SR-05000001901-3', 'Q27145782', 'Flunixin meglumine, European Pharmacopoeia (EP) Reference Standard', 'Flunixin meglumine, United States Pharmacopeia (USP) Reference Standard', 'Flunixin Meglumine, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentaol 2-(2-methyl-3-(trifluoromethyl)phenylamino)nicotinate', '(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentaol2-((2-methyl-3-(trifluoromethyl)phenyl)amino)nicotinate', '1-deoxy-1-(methylazaniumyl)-D-glucitol 2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}nicotinate', '2-(.ALPHA.(SUP 3),.ALPHA.(SUP 3),.ALPHA.(SUP 3)-TRIFLUORO-2,3-XYLIDINO)NICOTINIC ACID COMPOUND WITH 1-DEOXY-1-(METHYLAMINO)-D-GLUCITOL (1:1)', '2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}nicotinic acid--1-deoxy-1-(methylamino)-D-glucitol (1/1)', 'FLUNIXIN', 'Flunixin (meglumine)', '42461-84-7']"	296.077262	2.9252700000000003	both	mcebio	pluskal_mce_1D1_M22_id
ZSDSQXJSNMTJDA-UHFFFAOYSA-N	ZSDSQXJSNMTJDA	CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	trifluralin	['trifluralin', '1582-09-8', 'Treflan', '2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline', 'Agreflan', 'Elancolan', 'Crisalin', 'Triflurex', 'Trifurex', 'Tristar', 'Nitran', 'Nitran K', 'Trifluraline', 'Crisalina', 'Digermin', 'Synfloran', 'Trefanocide', 'Treficon', 'Trikepin', 'Ipersan', 'Olitref', 'Super-Treflan', 'Agriflan 24', 'Benzenamine, 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-', 'Tri-4', '2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine', 'Lilly 36,352', 'Trifluralin, technical grade', '2,6-Dinitro-N,N-dipropyl-4-trifluoromethylaniline', 'L-36352', 'alpha,alpha,alpha-Trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidine', 'N,N-Dipropyl-4-trifluoromethyl-2,6-dinitroaniline', 'C8BX46QL7K', '4-(Trifluoromethyl)-2,6-dinitro-N,N-dipropylaniline', 'N,N-Di-n-propyl-2,6-dinitro-4-trifluoromethylaniline', 'DTXSID4021395', 'CHEBI:35027', 'Treflam', 'TRIFLURALIN-D14 (DI-N-PROPYL-D14)', 'Treflan EC', 'p-Toluidine, .alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-N,N-dipropyl-', 'Su seguro carpidor', 'Trifluralina 600', 'DTXCID401395', 'PREMERLIN', 'Treflanocide elancolan', 'Trifluralin, analytical standard', 'Caswell No. 889', '.alpha.,.alpha.,.alpha.-Trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidine', 'Trifluraline [ISO-French]', 'CCRIS 607', 'CAS-1582-09-8', 'Trifluralin [ISO]', 'Trifluralin [ANSI:BSI:ISO]', 'Treflan (trifluralin)', 'HSDB 1003', 'NCI-C00442', 'EINECS 216-428-8', 'UNII-C8BX46QL7K', 'EPA Pesticide Chemical Code 036101', 'BRN 1893555', 'trifuraline', 'Sinflouran', 'Brassix', 'Trifloran', 'Zeltoxone', 'Trilin', 'AI3-28203', '4-(Di-n-propylamino)-3,5-dinitro-1-trifluoromethylbenzene', 'Agriphlan 24', 'N,N-Dipropyl-2,6-dinitro-4-trifluoromethylaniline', 'Trimaran (Salt/Mix)', '2,6-Dinitro-4-trifluormethyl-N,N-dipropylanilin [German]', '2,6-Dinitro-6-trifluormethyl-N,N-dipropylanilin [German]', 'N,N-Dipropyl-2,6-dinitro-4-trifluormethylanilin [German]', 'Spectrum_001839', 'SpecPlus_000440', 'TRIFLURALIN [MI]', 'Spectrum2_001888', 'Spectrum3_000830', 'Spectrum4_000670', 'Spectrum5_001972', '2,6-Dinitro-N,N-di-n-propyl-alpha,alpha,alpha-trifluoro-p-toluidine', 'TRIFLURALIN [HSDB]', 'TRIFLURALIN [IARC]', '2,6-Dinitro-4-trifluormethyl-N,N-dipropylanilin', '2,6-Dinitro-6-trifluormethyl-N,N-dipropylanilin', 'BIDD:PXR0025', 'N,N-Dipropyl-2,6-dinitro-4-trifluormethylanilin', 'SCHEMBL21994', 'BSPBio_002359', 'KBioGR_001079', 'KBioSS_002344', 'SPECTRUM330038', 'MLS002454453', 'BIDD:ER0382', 'CHEMBL31970', 'DivK1c_006536', 'SPBio_001796', 'KBio1_001480', 'KBio2_002341', 'KBio2_004909', 'KBio2_007477', 'KBio3_001859', 'NCI C00443', 'HY-B2050', 'Tox21_201352', 'Tox21_300918', 'CCG-39426', 'MFCD00055241', 'p-Toluidine, alpha,alpha,alpha-trifluoro-2,6-dinitro-N,N-dipropyl-', 'AKOS005608916', 'AKOS040742778', 'CS-5200', 'KS-5357', 'Trifluralin 1000 microg/mL in Acetone', 'NCGC00091301-01', 'NCGC00091301-02', 'NCGC00091301-03', 'NCGC00091301-04', 'NCGC00091301-05', 'NCGC00091301-06', 'NCGC00091301-07', 'NCGC00091301-08', 'NCGC00254821-01', 'NCGC00258904-01', 'Trifluralin 10 microg/mL in Cyclohexane', 'SMR000778097', 'FT-0603564', 'NS00008982', 'T3999', 'EN300-67184', 'Trifluralin, PESTANAL(R), analytical standard', 'A809905', 'Q418247', 'J-009482', 'Z57117646', '2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline #', 'N,N-di-n-propyl-2,6-dinitro-4-(trifluoromethyl)aniline', '2,6-dinitro-N,N-dipropyl-4-(tri fluoromethyl)benzenamine', '2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)benzeneamine', '4-(Di-n-propylamino)-3,5-dinitro-1-(trifluoromethyl)benzene', 'Benzeneamine, 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-', 'Trifluralin2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline', '2,6-Dinitro-N,N-di-n-propyl-.alpha.,.alpha.,.alpha.-trifluoro-p-toluidine', 'trifluralin;2,6-dinitro-n,n-dipropyl-4-(trifluoromethyl)-benzamine; 4-(di-n-propylamino)-3,5-dinitro-1-trifluoromethylbenzene; alpha,alpha,alpha-trifluoro-2,6-dinitro-n,n-dipropyl-p-toluidine; agrefla', 'STK792949', 'DB-043382', 'trifluralin', 'Trifluralin', '1582-09-8']	335.109291	2.9516600000000013	missing	mcebio	pluskal_mce_1D1_M22_id
OBZIQQJJIKNWNO-UHFFFAOYSA-N	OBZIQQJJIKNWNO	COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl	COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl	Tolclofos-methyl	['Tolclofos-methyl', '57018-04-9', 'Rizolex', 'Risolex', 'o-(2,6-Dichloro-4-methylphenyl) o,o-dimethyl phosphorothioate', 'Basilex', 'S-3349', 'O-2,6-Dichloro-p-tolyl O,O-dimethyl phosphorothioate', 'G42OQL6F5B', 'Phosphorothioic acid, O-(2,6-dichloro-4-methylphenyl) O,O-dimethyl ester', 'Phosphorothioic acid, O-(2,6-dichloro-4-methylphenyl) O,O-dimethylester', 'O-(2,6-Dichloro-p-tolyl) O,O-dimethyl thiophosphate', 'DTXSID0034776', 'CHEBI:81731', 'Toclofos-methyl', 'Tolclofos-methyl 10 microg/mL in Cyclohexane', 'Tolclofos-methyl [BSI:ISO]', 'Tolclofos-methyl [ISO]', 'EINECS 260-515-3', 'UNII-G42OQL6F5B', 'BRN 2136521', 'Grancer', 'tolclofos-Me', 'Tolclophos-methyl', 'TOLCOFOS-METHYL', 'O,O-Dimethyl O-(2,6-dichloro-4-methylphenyl)phosphorothioate', 'O-(2,6-Dichloro-p-tolyl) O,O-dimethyl ester of phosphorothioic acid', 'SCHEMBL30367', 'BIDD:ER0164', 'TOLCLOFOS-METHYL [MI]', 'CHEMBL2141416', 'DTXCID8014776', 'HSDB 8440', 'OBZIQQJJIKNWNO-UHFFFAOYSA-N', 'HY-B2053', 'Tox21_301347', 'Phosphorothioic acid, O-(2,6-dichloro-p-tolyl) O,O-dimethyl ester', '(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane', 'AKOS015961111', 'O-(2,6-dichloro-4-methylphenyl)phosphorothioic acid O,O-dimethyl ester', 'CS-5201', 'NCGC00164279-01', 'NCGC00255519-01', 'AC-12691', 'CAS-57018-04-9', 'FT-0630695', 'NS00000190', 'A12653', 'C18407', 'Q1651656', 'Tolclofos-methyl, PESTANAL(R), analytical standard', 'W-111130', 'Dimethyl O-(2,6-dichloro-4-methylphenyl) phosphorothioate', 'o-2,6-dichloro-4-methylphenyl o,o-dimethyl phosphorothioate', 'O,O-Dimethyl O-(2,6-dichloro-4-methylphenyl) phosphorothioate', 'O-(2,6-Dichloro-4-methylphenyl) O,O-dimethyl thiophosphate #', '(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-?^{5}-phosphane', 'DB-053000', 'Tolclofos-methyl', 'Tolclofos-methyl', '57018-04-9']	299.954357	3.6808000000000014	missing	mcebio	pluskal_mce_1D1_M22_id
PQKBPHSEKWERTG-LLVKDONJSA-N	PQKBPHSEKWERTG	CCOC(=O)C(C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1	CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3c(cc(Cl)cc3)o2)cc1	Fenoxaprop-P-ethyl	['Fenoxaprop-P-ethyl', '71283-80-2', 'Ethyl (2R)-(+)-2-[4-(6-chlorobenzoxazol-2-yloxy)phenoxy]propionate', 'ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate', '54CSW9U08K', 'DTXSID2034598', 'Fenoxaprop P-ethyl', 'UNII-54CSW9U08K', 'Fenoxaprop-P-ethyl [ISO:BSI]', 'RICESTAR', 'PUMA UNIVERSAL', 'FURORE SUPER', 'PUMA SUPER', 'SUPER WHIP', 'WHIP SUPER', 'WHIP S', 'SCHEMBL54125', '(R)-ETHYL FENOXAPROP', 'WHIP 360', 'FENOXAPROP-P ETHYL ESTER', 'CHEMBL2251729', 'DTXCID0014598', 'R-FENOXAPROP-ETHYL [MI]', 'FENOXAPROP-P-ETHYL [ISO]', '(+)-(R)-FENOXAPROP-ETHYL', 'HY-B2013', 'Tox21_301569', 'MFCD01310637', 'AKOS015994777', 'CS-5199', 'HOE-046360', 'KS-5121', 'Propanoic acid, 2-(4-((6-chloro-2-benzoxazolyl)oxy)phenoxy)-, ethyl ester, (2R)-', 'NCGC00255428-01', 'CAS-71283-80-2', 'NS00066822', 'D95951', 'A837141', 'Fenoxaprop-P-ethyl 100 microg/mL in Acetonitrile', 'Fenoxaprop-P-ethyl, PESTANAL(R), analytical standard', 'Q16064370', 'Ethyl (2R)-(+)-2-[4-(6-chlorobenzoxazol-2-yloxy)phenoxy]propionate, 95%', 'ETHYL (2R)-2-(4-(6-CHLORO-2-BENZOXAZOLYLOXY)PHENOXY)PROPIONATE', 'ethyl (2R)-2-[4-[(6-chloranyl-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate', '(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid ethyl ester', 'PROPANOIC ACID, 2-(4-((6-CHLORO-2-BENZOXAZOLYL)OXY)PHENOXY)-, ETHYL ESTER, (R)-', 'Fenoxaprop-P-ethyl', 'Fenoxaprop-P-ethyl', '71283-80-2']	361.0717	2.788250000000001	positive	mcebio	pluskal_mce_1D1_M22_id
GRRNUXAQVGOGFE-HUCHGKBZSA-N	GRRNUXAQVGOGFE	CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC23)C1O	CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O	hygromycin b	"['hygromycin b', 'Antihelmycin', '31282-04-9', 'Hygrovetine', 'Hygromix-8', 'Hygromix 2.4', 'HYGROMIX', 'HYGROVETIN', '3XQ2233B0B', 'UNII-3XQ2233B0B', 'Hydromycin B', 'DTXSID7041045', 'EINECS 250-545-5', 'BRN 6755837', 'AI3-29796', 'AI3-50155', 'Antibiotic A-396-II', 'HYGROMYCIN B (MART.)', 'HYGROMYCIN B [MART.]', 'HYGROMYCIN-B', ""(3aS,3'R,4S,4'S,5'R,6R,6'R,7S,7aS)-4-(((1R,2S,3R,5S,6R)-3-Amino-2,6-dihydroxy-5-(methylamino)cyclohexyl)oxy)-6'-((S)-1-amino-2-hydroxyethyl)-6-(hydroxymethyl)octahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetraol"", 'D-Streptamine, O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene(1-2-3)-O-beta-D-talopyranosyl-(1->)-2-deoxy-N3-methyl-', 'D-Streptamine, O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1-2-3)-O-beta-D-talopyranosyl-(1-5)-2-deoxy-N-(sup 3)-methyl-', 'D-Streptamine, O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1.fwdarw.2-3)-O-beta-D-talopyranosyl-(1.fwdarw.5)-2-deoxy-N3-methyl-', 'DTXCID5021045', 'CHEBI:16976', 'HYGROMYCIN B [MI]', 'Hygromix 8, Hygromix 2.4', 'HYGROMYCIN B [GREEN BOOK]', 'HY-B0490', 's2908', 'AKOS027328055', 'CCG-269897', 'DB11520', 'NCGC00188433-02', ""5-O-(2,3-O-(6-Amino-6-desoxyheptapyranosyliden)-beta-D-talopyranosyl)-2-desoxy-N'-methyl-D-streptamin"", 'H1509', 'C01925', 'AB01566876_01', 'Hygromycin B 100 microg/mL in Acetonitrile/Water', 'D-STREPTAMINE, O-6-AMINO-6-DEOXY-L-GLYCERO-D-GALACTO-HEPTOPYRANOSYLIDENE-', ""(3R,3a'S,4S,4'S,5R,6R,6'R,7'S,7a'S)-4'-(((1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl)oxy)-6-((S)-1-amino-2-hydroxyethyl)-6'-(hydroxymethyl)octahydro-4'H-spiro[pyran-2,2'-[1,3]dioxolo[4,5-c]pyran]-3,4,5,7'-tetraol"", 'D-Streptamine, O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1-2-3)-O-beta-D-talopyranosyl-(1-5)-2-deoxy-N3-methyl-', 'O-6-AMINO-6-DEOXY-L-GLYCERO-D-GALACTO-HEPTOPYRANOSYLIDENE-(1->2-3)-O-.BETA.-D-TALOPYRANOSYL-(1->5)-2-DEOXY-N3-METHYL-D-STREPTAMINE', 'O-6-AMINO-6-DEOXY-L-GLYCERO-D-GALACTO-HEPTOPYRANOSYLIDENE-(1->2-3)-O-beta-D-TALOPYRANOSYL-(1->5)-2-DEOXY-N3-METHYL-D-STREPTAMINE', ""4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol"", ""(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo["", 'hygromycin b', 'Hygromycin B', '31282-04-9']"	527.232638	-7.2705999999999955	both	mcebio	pluskal_mce_1D1_M23_id
IROINLKCQGIITA-UHFFFAOYSA-N	IROINLKCQGIITA	CCNc1nc(NC(C)(C)C)nc(SC)n1	CCNc1nc(NC(C)(C)C)nc(SC)n1	Terbutryn	"['Terbutryn', '886-50-0', 'TERBUTRYNE', 'Clarosan', 'Shortstop', 'Igran', 'Prebane', 'Terbutrex', 'Saterb', 'Igran 50', 'Short-stop E', 'N2-(tert-Butyl)-N4-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine', 'Igran 500', ""1,3,5-Triazine-2,4-diamine, N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)-"", 'GS 14260', 'HS-14260', ""N-(1,1-Dimethylethyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine"", ""1,3,5-Triazine-2,4-diamine,N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)-"", '2-tert-Butylamino-4-ethylamino-6-methylthio-1,3,5-triazine', 'A 1866', 'ZXL474TLFP', 's-Triazine, 2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-', '2-Methylthio-4-ethylamino-6-tert-butylamino-s-triazine', '2-tert-Butylamino-4-ethylamino-6-methylthio-s-triazine', '2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE', '2-tert-Butylamino-4-ethylamino-6-methylmercapto-s-triazine', 'DTXSID3024318', 'CHEBI:44156', '4-Aethylamino-2-tert-butylamino-6-methylthio-s-triazin', '2-tert.Butylamino-4-aethylamino-6-methylthio-1,3,5-triazin', 'DTXCID504318', '2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine', 'Caswell No. 125D', 'Terbutrin', ""N-(tert-butyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine"", 'N2-tert-butyl-N4-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine', 'Terbutryne [ISO-French]', 'Terbutryn [ISO]', 'CAS-886-50-0', 'Terbutryn [ANSI:BSI:ISO]', 'HSDB 1525', 'EINECS 212-950-5', 'UNII-ZXL474TLFP', 'EPA Pesticide Chemical Code 080813', 'BRN 0611817', 'Plantonit', 'Athado', 'Amigan (Salt/Mix)', 'Igran 80W', 'Terbutryn 10 microg/mL in Cyclohexane', 'Terbutryn 10 microg/mL in Acetonitrile', 'Terbutryn 100 microg/mL in Acetonitrile', 'N-tert-Butyl-N-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine', 'TERBUTRYN [HSDB]', '4-Aethylamino-2-tert-butylamino-6-methylthio-s-triazin [German]', 'N2-tert-Butyl-N4-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine', '2-tert.Butylamino-4-aethylamino-6-methylthio-1,3,5-triazin [German]', 'Oprea1_587742', 'SCHEMBL65395', 'MLS001066371', 'Ametryn-terbutryn (Salt/Mix)', 'Terbutryn, analytical standard', 'CHEMBL1234490', 'SCHEMBL20893401', 'EX-A928', 'IROINLKCQGIITA-UHFFFAOYSA-N', 'HMS2236M08', 'HMS3370H22', '2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine', 'HY-B1991', 'Tox21_202082', 'Tox21_303141', 'N2-tert-butyl-N4-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine', '2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine', 'AKOS015907183', 'CS-5180', 'DB08215', 'NCGC00164299-01', 'NCGC00164299-02', 'NCGC00257200-01', 'NCGC00259631-01', 'AS-76304', 'SMR000471867', 'FT-0603520', 'NS00000276', 'Terbutryn, PESTANAL(R), analytical standard', 'Butylamino-4-ethylamino-6-methylthio-s-triazine', 'C18811', 'A842816', 'Methylthio-4-ethylamino-6-tert-butylamino-s-triazine', 'Q2404338', 'W-100395', '2-tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine', '2-Tert.-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazin', '2-Tert.-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine', ""2,4-Diamine-N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)triazine,"", 'N(2)-tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine', ""N-(tert-butyl)-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine"", ""N-tert-butyl-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine"", 'N(SUP 2)-TERT-BUTYL-N(SUP 4)-ETHYL-6-METHYLTHIO-1,3,5-TRIAZINE-2,4-DIAMINE', '4-N-tert-butyl-2-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine', 'DB-057093', 'Terbutryn', 'Terbutryn', '886-50-0']"	241.136117	1.3664699999999996	positive	mcebio	pluskal_mce_1D1_M23_id
HJJPJSXJAXAIPN-UHFFFAOYSA-N	HJJPJSXJAXAIPN	COC(=O)C1=CCCN(C)C1	COC(=O)C1=CCCN(C)C1	arecoline	['arecoline', '63-75-2', 'Arecolin', 'Arecaline', 'Arecholine', 'Methylarecaiden', 'Methylarecaidin', 'Arekolin', 'Arecoline base', 'Arecaidine methyl ester', '3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester', 'methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate', 'methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate', 'Methyl N-methyltetrahydronicotinate', 'C8H13NO2', 'N-Methyltetrahydronicotinic acid, methyl ester', 'Methyl 1,2,5,6-tetrahydro-1-methylnicotinate', 'NSC 56321', 'Methyl N-methyl-1,2,5,6-tetrahydronicotinate', '1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester', 'NSC-56321', 'NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER', '1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate', '4ALN5933BH', 'CHEBI:2814', '63-75-2 (free)', 'DTXSID3022617', '1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester', '1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester', 'NCGC00015075-04', 'Arecholin', 'DTXCID502617', 'N-Methyl-.delta.-tetrahydronicotinic acid methyl ester', 'methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate', 'N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester', 'MLS000028840', 'Arecaidine methyl ester;Arecoline base;Methyl arecaidin; Methylarecaidine; NSC56321', 'CAS-63-75-2', 'CCRIS 7688', 'SMR000058258', 'EINECS 200-565-5', 'BRN 0123045', 'UNII-4ALN5933BH', 'Arecoline_major', 'Methylarecaidine', '?arecoline', 'arecoline;hydrobromide', 'Spectrum_000055', 'N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester', 'ARECOLINE [MI]', 'Prestwick0_000402', 'Prestwick1_000402', 'Prestwick2_000402', 'Prestwick3_000402', 'Spectrum2_000051', 'Spectrum3_001387', 'Spectrum4_000810', 'Spectrum5_001316', 'Lopac-A-6134', 'cid_9301', 'CHEMBL7303', 'Lopac0_000049', 'SCHEMBL44065', 'BSPBio_000324', 'BSPBio_002974', 'GTPL296', 'KBioGR_001299', 'KBioSS_000435', 'DivK1c_000810', 'SPBio_000201', 'SPBio_002263', 'BPBio1_000358', 'MEGxp0_001891', 'ACon1_002372', 'BDBM46858', 'KBio1_000810', 'KBio2_000435', 'KBio2_003003', 'KBio2_005571', 'KBio3_002194', 'pyranosyl)-?-D-galactopyranoside', 'NINDS_000810', 'WLN: T6N CUTJ A1 CVO1', 'NSC56321', 'Tox21_110079', 'MFCD00059167', 'AKOS000520752', 'Tox21_110079_1', 'CCG-204145', 'DB04365', 'SB54186', 'SDCCGMLS-0066647.P001', 'SDCCGSBI-0050038.P004', 'IDI1_000810', 'NCGC00015075-01', 'NCGC00015075-02', 'NCGC00015075-03', 'NCGC00015075-05', 'NCGC00015075-06', 'NCGC00015075-07', 'NCGC00015075-10', 'NCGC00015075-19', 'NCGC00162053-01', 'NCGC00162053-02', 'NCGC00162053-03', 'AC-34025', 'CAS-300-08-3', 'SBI-0050038.P003', '1ST170173', 'Methyl N-methyl-1,5,6-tetrahydronicotinate', 'N-Methyl-beta -carboxylic acid methyl ester', 'FT-0622470', 'Methyl 1,5,6-tetrahydro-1-methylnicotinate', 'NS00002617', 'EN300-40737', 'AB00053580_08', 'AB00053580_09', 'Methyl 1,2,5, 6-tetrahydro-1-methylnicotinate', 'Methyl N-methyl-1,2,5, 6-tetrahydronicotinate', 'A820142', 'L000795', 'Q423515', 'n-methyltetrahydronicotinicacidmethylesterhydrobromide', 'SR-01000075307-9', 'BRD-K88646909-004-05-5', 'BRD-K88646909-004-06-3', 'BRD-K88646909-004-10-5', '1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester', 'Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate', 'Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester', 'Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #', '3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester', 'methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide', '1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester', '4-Nitrophenyl 2-Acetamido-2-deoxy-(6-O-2-acetamido-2-deoxy-?-D-gluco-', '1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide', 'InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H', 'ALBB-035732', 'BBL036229', 'A13071', '1-Methyl-1,2,5,6-tertrahydro-pyridine-3-carboxylicacid methyl ester', '300-08-3', 'Arecoline (hydrobromide)', 'Arecoline hydrobromide', 'ARECOLINE HBr', 'Taeniolin', 'Arecoline bromide', 'Methyl 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide', 'MFCD00039041', 'NSC-31750', '24S79B9CX7', 'methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate,hydrobromide', 'Arekolinhydrobromid', 'Arekolinhydrobromid [German]', 'NSC31750', 'SR-01000075307', 'EINECS 206-087-3', 'NSC 31750', 'Arecoline hydrobromide [NF]', 'Esterase', 'UNII-24S79B9CX7', 'Prestwick_958', 'OLEYLLINOLEATE', 'methyl 1,2,5,6-tetrahydro-1-methylnicotinate hydrobromide', 'Methyl N-methyl-1,2,5,6-tetrahydronicotinate hydrobromide', 'N-Methyltetrahydronicotinic acid methyl ester hydrobromide', 'Methyl 1,2,5,6-tetrahydro-1-methylnicotinate, hydrobromide', '3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide', 'Areciline Hydrochloride,(S)', 'MLS002222282', 'ARECOLINE, HYDROBROMIDE', 'SCHEMBL527735', 'SPECTRUM1500680', 'CHEMBL449209', 'DTXSID9075379', 'HMS1569A06', 'HMS1921C10', 'Pharmakon1600-01500680', 'ARECOLINE HYDROBROMIDE [MI]', 'BCP02923', 'HY-B0489', 'Tox21_500049', 'CCG-38354', 'NSC757418', 's2614', 'AKOS009031332', 'AC-8048', 'BCP9000314', 'LP00049', 'NSC-757418', 'PS-7647', '3-Pyridinecarboxylicacid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide', 'NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER, HYDROBROMIDE', 'WLN: T6N CUTJ A1 CVO1 & GH', 'NCGC00093563-01', 'NCGC00093563-02', 'NCGC00093563-03', 'NCGC00093563-04', 'NCGC00093563-05', 'NCGC00093563-06', 'NCGC00260734-01', 'SY057191', 'BCP0726000295', 'A0523', 'AM20090404', 'EU-0100049', 'FT-0628354', 'FT-0662274', 'SW197045-3', 'EN300-21253', 'A 6134', 'Q-100382', 'SR-01000075307-1', 'SR-01000075307-3', 'SR-01000075307-8', 'Q27253878', 'SR-01000075307-10', 'SR-01000075307-11', 'Methyl N-methyl-1,5,6-tetrahydronicotinate hydrobromide', 'Z104494834', 'Arecoline hydrobromide, VETRANAL(TM), analytical standard', 'Methyl 1,5,6-tetrahydro-1-methylnicotinate, hydrobromide', 'Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide', '1-Methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid methyl ester hydrobromide', '3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrobromide', '7-Amino-3-hydroxymethyl-3-cephem-4-carbonsaeure-gamma-lacton--p-toluolsulfat', 'arecoline', 'Arecoline (hydrobromide)', '300-08-3']	155.094629	0.4213	positive	mcebio	pluskal_mce_1D1_M23_id
OQVRCWUMFBNYKF-UHFFFAOYSA-N	OQVRCWUMFBNYKF	CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O	CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O	CARBAZOCHROME SULFONIC ACID	['CARBAZOCHROME SULFONIC ACID', '70063-04-6', 'Carbazochrome sulfonate', '2-Indolinesulfonic acid, 5,6-dihydro-1-methyl-5,6-dioxo-, 5-semicarbazone', 'BMQ12812QR', '1H-Indole-2-sulfonic acid, 5-((aminocarbonyl)hydrazono)-2,3,5,6-tetrahydro-1-methyl-6-oxo-', '5-(2-Carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonic acid', '5-(carbamoyldiazenyl)-6-hydroxy-1-methyl-2,3-dihydroindole-2-sulfonic acid', 'Carbazochrome sodium sulfonate(AC-17)', 'UNII-BMQ12812QR', 'SCHEMBL9816908', 'SCHEMBL9816914', 'CHEMBL1697827', 'CHEMBL2365670', 'CHEMBL4303796', 'DTXSID00873059', 'DTXSID80860629', 'CHEBI:183908', 'ADRENOCHROME SEMICARBAZONE SULFONIC ACID', 'Q27274758', '5-(carbamoyldiazenyl)-6-hydroxy-1-methyl-2,3-dihydroindole-2-sulonic acid', '(5E)-5-(2-Carbamoylhydrazinylidene)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonic acid', '1H-INDOLE-2-SULFONIC ACID, 5-(2-(AMINOCARBONYL)HYDRAZINYLIDENE)-2,3,5,6-TETRAHYDRO-1-METHYL-6-OXO-', '942468-12-4', '2-Indolinesulfonic acid,5,6-dihydro-1-Methyl-5,6-dioxo-,5-seMicarbazone', '51460-26-5', 'Carbazochrome (sodium sulfonate)', 'carbazochrome sodium sulfonate', 'Adenaron', 'Carbazon', 'Emex', 'Donaseven', 'Odanon', 'Tazin', 'AC 17', 'AC-17', 'Auzei', 'Sodium (Z)-5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'Carbazochrome sodium sulphonate', 'DTXSID9022732', 'J0I08M946E', 'sodium;5-(carbamoyldiazenyl)-6-hydroxy-1-methyl-2,3-dihydroindole-2-sulfonate', 'Carbazochrome sodium sulfonate (AC-17)', 'NCGC00167565-01', 'Almetex', 'Anzei', 'Sodium salt of 5,6-dihydro-1-methyl-5,6-dioxo-3-indoline sulfonic acid 5-semicarbazone', '1H-Indole-2-sulfonic acid, 5-((aminocarbonyl)hydrazono)-2,3,5,6-tetrahydro-1-methyl-6-oxo-, monosodium salt', '942433-41-2', 'Adrenochrome sulfonate AC 17', 'Carnamid', 'Golcort', 'Hobat', 'Stopem', 'Sodium 5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'SODIUM 5-[(AMINOCARBONYL)HYDRAZONO]-2,3,5,6-TETRAHYDRO-1-METHYL-6-OXO-1H-INDOLE-3-SULFONATE', 'Carbazochrome sodium sulfonate [INN:JAN]', 'EINECS 257-217-0', 'Natrii carbazochromi sulfonas [INN-Latin]', 'Carbzocromo sulfonato sodico [INN-Spanish]', 'CarbazochromesodiumSulfonate', '1-Methyl-6-oxo-5-semicarbazono-5,6-dihydro-indolin-3-sulfonsaeures natrium', 'Carbazochrome sulfonate de sodium [INN-French]', 'Carbzocromo sulfonato sodico', 'Natrii carbazochromi sulfonas', 'Sodium 5-(carbamoylhydrazono)-2,3,5,6-tetrahydro-1-methyl-6-oxo-1H-indole-2-sulphonate', 'MLS006010105', 'SCHEMBL142009', 'UNII-J0I08M946E', 'DTXCID302732', 'SCHEMBL1649723', 'CHEMBL2104065', 'CHEMBL2357672', 'Carbazochrome sulfonate de sodium', 'HY-B0491A', 'DTXSID40873058', 'HMS3656D14', 'BCP13470', 'Tox21_112560', 'MFCD09832861', 's3000', 'AKOS015900391', 'AKOS025310619', 'AKOS030228505', 'Natrium 2,3,5,6-tetrahydro-1-methyl-6-oxo-5-semicarbazonoindol-2-sulfonat', 'Sodium 1-methyl-5-semicarbazono-6-oxo-2,3,5,6-tetrahydroindole-3-sulfonate', 'CCG-267724', 'AS-13256', 'SMR004701244', 'CARBAZOCHROME SODIUM SULFONATE [MI]', 'CARBAZOCHROME SODIUM SULFONATE [INN]', 'CAS-51460-26-5', 'DB-051966', 'FT-0602932', 'SW220146-1', 'CARBAZOCHROME SODIUM SULFONATE [WHO-DD]', 'A828602', 'ADRENOCHROME SEMICARBAZONE SODIUM SULFONATE', 'W-105888', 'Q27280996', 'sodium;(5E)-5-(carbamoylhydrazinylidene)-1-methyl-6-oxo-2,3-dihydroindole-2-sulfonate', '1H-INDOLE-2-SULFONIC ACID, 5-(2-(AMINOCARBONYL)HYDRAZINYLIDENE)-2,3,5,6-TETRAHYDRO-1-METHYL-6-OXO-, SODIUM SALT (1:1)', '2-INDOLINESULFONIC ACID, 5,6-DIHYDRO-1-METHYL-5,6-DIOXO-, 5-SEMICARBAZONE, SODIUM SALT', '5-[(aminocarbonyl)hydrazono]-2,3,5,6-tetrahydro-1-methyl-6-oxo-1h-indole-2-sulfonic acid sodium salt', 'Sodium (5E)-5-(2-carbamoylhydrazinylidene)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'sodium (5E)-5-[(aminocarbonyl)hydrazono]-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'Sodium (E)-5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'sodium 5-(carbamoylhydrazono)-1-methyl-6-oxo-2,3-dihydroindole-2-sulfonate;Carbazochrome sodium sulfonate', 'Sodium(E)-5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'sodium,2-hydroxybenzoate,[(E)-(3-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene)amino]urea', 'CARBAZOCHROME SULFONIC ACID', 'Carbazochrome (sodium sulfonate)', '51460-26-5']	300.05284	-0.5175399999999999	negative	mcebio	pluskal_mce_1D1_M23_id
WNMJYKCGWZFFKR-UHFFFAOYSA-N	WNMJYKCGWZFFKR	COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1	COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1	alfuzosin	['alfuzosin', '81403-80-7', 'Alfuzosina', 'Alfuzosine', 'Alfuzosinum', 'Xatral', 'Alfuzosinum [Latin]', 'SL 77499', 'ALFLUZOCIN', 'ALFLUZOSIN', 'HSDB 7290', 'SL 77-499', 'Alfuzosin (INN)', 'NSC-760065', 'UNII-90347YTW5F', 'CHEBI:51141', '90347YTW5F', 'N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furancarboxamide', 'N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide', 'CHEMBL709', 'alphuzosine', 'DTXSID6048549', 'Alfuzosinum (Latin)', '2-Furancarboxamide,N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-', 'N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide', 'NSC 760065', 'Alfuzosine [French]', 'Alfusosine', 'ALFUZOSIN [INN]', 'Alfuzosina [Spanish]', 'SL-7749910', 'Alfuzosin [INN:BAN]', 'alfusozine', 'N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furancarboxamide', 'N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboxamide', '(+/-)-N-(3-((4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)(METHYL)AMINO)PROPYL)TETRAHYDROFURAN-2-CARBOXAMIDE', '2-FURANCARBOXAMIDE, (+/-)-N-(3-((4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)METHYLAMINO)PROPYL)TETRAHYDRO-', 'n-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino)propyl)tetrahydrofuran-2-carboxamide', 'SMR000466340', 'Xatral (TN)', 'N-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)', 'SR-01000759345', 'Alfuzosin- Bio-X', 'N-(3-((4-amino-6,7-dimethoxy-quinazolin-2-yl)- methyl-amino)propyl) tetrahydrofuran- 2-carboxamide', 'N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)- methyl-amino]propyl] tetrahydrofuran- 2-carboxamide', 'ALFUZOSIN [MI]', 'ALFUZOSIN [HSDB]', '1100050-87-0', 'Prestwick0_000322', 'Prestwick1_000322', 'Prestwick2_000322', 'Prestwick3_000322', 'Spectrum2_000505', 'Spectrum3_001063', 'Spectrum4_001208', 'Spectrum5_000817', 'ALFUZOSIN [VANDF]', 'ALFUZOSIN [WHO-DD]', 'SCHEMBL34477', 'BSPBio_000323', 'BSPBio_002646', 'KBioGR_001616', 'MLS000759449', 'MLS001424027', 'MLS006011887', 'SPECTRUM1505263', 'SPBio_000429', 'SPBio_002244', 'BPBio1_000357', 'GTPL7109', 'DTXCID6028105', 'KBio3_001866', 'G04CA01', 'HMS1922P11', 'HMS2051I10', 'HMS2093O06', 'HMS2235O22', 'HMS3369K03', 'HMS3393I10', 'HMS3749I05', 'HMS3886O22', 'Pharmakon1600-01505263', 'HY-B0192', 'BDBM50033110', 'CCG-39585', 'MFCD00865792', 'NSC760065', 's5766', 'AKOS005574697', 'CCG-100859', 'DB00346', 'NC00109', 'SDCCGSBI-0206735.P002', 'N1-(4-amino-6,7-dimethoxyquinazol-2-yl)-N1-methyl-N2-(tetrahydrofuroyl-2)-propylenediamine', 'NCGC00095152-01', 'NCGC00095152-02', 'NCGC00095152-03', 'NCGC00095152-04', 'NCGC00095152-05', 'NCGC00095152-07', 'NCGC00095152-19', '2-Furancarboxamide, N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-', 'BA164145', 'MS-26479', 'SBI-0206735.P001', 'AB00514667', 'FT-0630891', 'NS00000621', 'D07124', 'F84998', 'AB00514667-07', 'AB00514667-09', 'AB00514667-10', 'AB00514667_11', 'AB00514667_12', '(methyl)amino)propyl)tetrahydrofuran-2-carboxamide', 'A840122', 'EN300-19766666', 'L001317', 'Q2736873', 'SR-01000759345-4', 'BRD-A09056319-001-02-2', 'BRD-A09056319-001-05-5', 'BRD-A09056319-003-03-6', '(+-)-N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide', '(+/-)-N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furamide', 'N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide;Alfuzosin', 'N-{3-[(4-imino-6,7-dimethoxy-3,4-dihydroquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboximidic acid', 'SL 77499-10', 'Alfuzosin-[d7]', 'ACT03219', 'STK643675', 'DB-056523', 'alfuzosin', 'Alfuzosin', '81403-80-7']	389.206304	-0.7637599999999962	both	mcebio	pluskal_mce_1D1_M23_id
MKJIEFSOBYUXJB-UHFFFAOYSA-N	MKJIEFSOBYUXJB	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21	TETRABENAZINE	['TETRABENAZINE', '58-46-8', '718635-93-9', 'Nitoman', 'Rubigen', 'Tetrabenzaine', 'Tetrabenazine Racemate', 'Tetrabenzine', 'Tetrabenazinum', 'tetra Benazin', 'Xenazine', 'Tetrabenazine (Racemate)', 'Tetrabenazinum [INN-Latin]', '3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one', 'Tetrabenazina [INN-Spanish]', 'Revocon', 'Ro 1-9569', 'Ro 1-9569 Racemate', 'Tetrabenazina', 'NSC 169886', '9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one', 'CHEBI:64028', 'Ro-19569', 'NSC-169886', 'Deutetrabenazine', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one', 'MLS003106727', 'Ro 1-9569/12', 'CHEMBL117785', 'MFCD00042740', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine', '2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', '9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', 'RO-1-9569', 'EINECS 200-383-6', 'UNII-Z9O08YRN8O', '2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine', 'BRN 0040090', 'Tetrabenazinum (INN-Latin)', '1,2,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one', '2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-', 'Tetrabenazina (INN-Spanish)', '1,3,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one', 'AI3-52046', '(-)-tetrabenazine', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-2H-benzoquinolizine', '2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', 'Xenazine (TN)', 'SMR000718664', 'Nitoman (TN)', '5-21-13-00178 (Beilstein Handbook Reference)', 'TETRABENAZINE (MART.)', 'WLN: T B666 DV GNTT&J E1Y1&1 LO1 MO1', 'TETRABENAZINE (USP-RS)', 'HSDB 8412', 'Tetrabenazin', 'DTXCID001476353', '2-Oxo-3-isobutyl-9,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine', '2-Oxo-3-isobutyl-9,3,4,6,7,11.beta.-hexahydro-2H-benzoquinolizine', '1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one', '1,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine', '2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-', '2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', '9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'NCGC00160421-01', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'Tetrabenazine- Bio-X', 'Tetrabenazinum (Latin)', 'Nitoman;Ro 1-9569', 'Tetrabenazine (JAN/INN)', 'TimTec1_002217', '1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-Benzo[a]quinolizin-2-one', 'Oprea1_264344', 'SCHEMBL62026', 'MLS001249426', 'MLS001249497', 'CHEBI:9467', 'GTPL4834', 'HY-B0590A', 'N07XX06', 'DTXSID501127442', 'HMS1540E17', 'HMS2966E06', 'HMS3263I14', 'HMS3430F03', 'HMS3884E10', 'Tetrabenazine (Nitoman, Xenazine)', 'BCP15831', 'BCP24156', 'EX-A2361', 'Tox21_501086', 'BDBM50017701', 'MFCD08461052', 'MFCD11519951', 'NSC169886', 'NSC172187', 's1789', 'AKOS001681311', 'AKOS016347602', 'CCG-118217', 'CS-5700', 'DB04844', 'LP01086', 'NSC-172187', 'PB21652', 'PB25061', 'PB38735', 'SB49797', 'SDCCGSBI-0633786.P001', '9,10-Dimethoxy-1,3,4,6,7,11b-hexahydro-3-isobutyl-2H-benzo[a]quinolizin-2-one', 'NCGC00160421-02', 'NCGC00160421-06', 'NCGC00261771-01', 'AS-35785', 'BT164463', 'SY055407', 'SY333387', 'FT-0674921', 'FT-0700948', 'FT-0771873', 'FT-0772314', 'NS00008216', 'D08575', 'EN300-122639', 'A856325', 'A917912', 'Q413050', 'SR-01000833864', 'SR-01000833864-4', 'BRD-A47564106-001-01-8', 'Z1544404943', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7,11b-hexahydro-2H-benzo(a)quinolizine', '2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7, 11b-hexahydro-3-isobutyl-9,10-dimethoxy-,', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one #', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-pyrido[2,1-a]isoquinolin-2-one', '3-isobutyl-9-,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzo[a]quinolizin-2-one', '(3RS,11bRS)-9,10-Dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-pyrido(2,1-a)isoquinolin-2(11bH)-one', 'rac-(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'Tetrabenazine (3r,11br)-rel-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2h-benzo[a]quinolizin-2-one', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', 'ACT06890', 'STK678061', 'Ro 1-9569 (Racemate)', 'TETRABENAZINE', 'Tetrabenazine (Racemate)', '718635-93-9']	317.199094	2.20386	positive	mcebio	pluskal_mce_1D1_M23_id
LQZAIAZUDWIVPM-SRVKXCTJSA-N	LQZAIAZUDWIVPM	CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O	CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	Taltirelin	['Taltirelin', '103300-74-9', 'Taltirelin Acetate', 'Ceredist', 'TA 0910', 'TA-0910', 'Taltirelin [INN]', 'DOZ62MV6A5', '(S)-N-((S)-1-((S)-2-Carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide', 'DTXSID0043763', 'NCGC00181033-01', '(1-methyl-4,5-dihydroorotyl)-histidyl-prolinamide', '(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'UNII-DOZ62MV6A5', 'taltirelina', 'taltireline', 'taltirelinum', 'CCRIS 8513', 'TALTIRELIN [MI]', 'TALTIRELIN [MART.]', '(-)-N-(((S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-L-prolinamide', 'N-[[(4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]carbonyl]-L-histidyl-L-prolinamide', 'TALTIRELIN [WHO-DD]', '(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'SCHEMBL194528', 'GTPL2143', 'CHEMBL2107016', 'DTXCID8023763', 'SCHEMBL21219549', 'SCHEMBL22077031', 'CHEBI:135653', 'BCPP000053', 'AMY22588', 'BCP02001', 'HY-B0596', 'Tox21_112682', 'AKOS015920135', 'AKOS015969113', 'L-Prolinamide, N-(((4S)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-', 'L-Prolinamide, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-, (S)-', 'NCGC00381723-02', 'AC-23956', 'CAS-103300-74-9', 'NS00123276', 'J-000925', 'Q7680336', '(1-methyl-(s)-4,5-dihydroorotyl)-l-histidyl-l-prolinamide', '1-methyl-(S)-4,5-dihydroorotyl-L-histidyl-L-prolinamide', 'METHYL5-(PROPAN-2-YL)-1,2-OXAZOLE-3-CARBOXYLATE', 'N-{[(4S)-1-methyl-2,6-dioxohexahydropyrimidin-4-yl]carbonyl}-L-histidyl-L-prolinamide', '(S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide', 'TA-0910, taltirelin', '1549593-23-8', 'Taltirelin (acetate)', '(S)-N-((S)-1-((S)-2-Carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide acetate', 'acetic acid;(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'HY-B0596A', 'TA-0910 acetateTA-0910 acetate', 'MS-28572', 'CS-0095436', '(S)-N-((S)-1-((S)-2-Carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamideacetate', 'TA-0910 (acetate)', 'Taltirelin', 'Taltirelin (acetate)', '1549593-23-8']	405.176067	-2.2011099999999963	both	mcebio	pluskal_mce_1D1_M23_id
OSUHJPCHFDQAIT-GFCCVEGCSA-N	OSUHJPCHFDQAIT	CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1	CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1	Quizalofop-p-ethyl	['Quizalofop-p-ethyl', '100646-51-3', 'Assure II', 'Targa Super', '(R)-Quizalofop Ethyl', 'Targa D', 'Quizalofop-P-ethyl [ISO]', 'DPX-Y6202-31', 'NCI-861094', 'ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate', 'Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-, ethyl ester, (2R)-', '1U4923B12R', 'Quizalofop-P-ethyl 100 microg/mL in Acetone', 'Quizalofop-P-ethyl 100 microg/mL in Acetonitrile', 'Propanoic acid, 2-(4-((6-chloro-2-quinoxalinyl)oxy)phenoxy)-, ethyl ester, (2R)-', '(R)-Quizalofop ethyl;Quinofop-ethyl', 'UNII-1U4923B12R', 'Ethyl (R)-2-(4-((6-chloro-2-quinoxalinyl)oxy)phenoxy)propanoate', '(+)-quizalofop-ethyl', 'LEOPARD 5EC', 'ASTARG 125', 'SCHEMBL53466', '(+)-QUIZALOFOP ETHYL', 'QUIZALOFOP-P ETHYL ESTER', 'CHEMBL3138620', 'DTXSID0034857', 'CHEBI:137938', 'HY-B1950', 'MFCD09028086', '(2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acid ethyl ester', 'AKOS015895320', 'CS-5264', 'Propanoic acid, 2-(4-((6-chloro-2-quinoxalinyl)oxy)phenoxy)-, ethyl ester, (R)-', 'AS-13056', 'NS00008753', 'A800251', 'J-000190', 'Q27252886', 'Quizalofop-p-ethyl, PESTANAL(R), analytical standard', '4-Hydroxy-5-(salicylidene-amino)-2,7-naphthalenedisulfonicacid', 'ethyl (2R)-2-[4-(6-chloranylquinoxalin-2-yl)oxyphenoxy]propanoate', 'ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionate', 'ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate', 'Ethyl (R)-2-(4-((6-chloroquinoxalin-2-yl)oxy)phenoxy)propanoate', '(R)-Quizalofop ethyl; Quinofop-ethyl', 'Quizalofop-p-ethyl', 'Quizalofop-p-ethyl', '100646-51-3']	372.087685	2.59025	positive	mcebio	pluskal_mce_1D1_M23_id
FIQOFIRCTOWDOW-BJLQDIEVSA-N	FIQOFIRCTOWDOW	CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O	CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O	Temocapril	['Temocapril', '111902-57-9', '2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic acid', '2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid', '18IZ008EU6', 'Temocapril (INN)', 'TEMOCAPRIL [INN]', 'Temocaprilum', '2-((2S,6R)-6-((S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YLAMINO)-5-OXO-2-(THIOPHEN-2-YL)-1,4-THIAZEPAN-4-YL)ACETIC ACID', 'Temocapril [INN:BAN]', 'Temocaprilum [INN-Latin]', 'UNII-18IZ008EU6', 'TEMOCAPRIL [MI]', 'TEMOCAPRIL [WHO-DD]', 'Discontinued See T017301', 'SCHEMBL188165', 'CHEMBL2110627', 'DTXSID3048239', 'GTPL11736', 'CHEBI:135771', 'CS622', 's2100', 'DB08836', 'NCGC00263583-02', '(2S-(2alpha,6beta(R*)))-6-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid', 'HY-100713', 'CS-0020063', 'NS00069246', 'D08566', 'AB01566891_01', 'Q7698194', '(+)-(2S,6R)-6-(((1S)-1-CARBOXY-3-PHENYLPROPYL)AMINO)TETRAHYDRO-5-OXO-2-(2-THIENYL)-1,4-THIAZEPINE-4(5H)-ACETIC ACID, 6-ETHYL ESTER', '1,4-Thiazepine-4(5H)-acetic acid, 6-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, (2S-(2alpha,6beta(R*)))-', '2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)aceticacid', '110221-44-8', 'Temocapril (hydrochloride)', 'temocapril hydrochloride', 'Temocapril HCl', 'Acecol', 'CS-622', 'DTXSID7046914', '8G820I95VP', 'NCGC00181345-01', '2-((2S,6R)-6-(((S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YL)AMINO)-5-OXO-2-(THIOPHEN-2-YL)-1,4-THIAZEPAN-4-YL)ACETIC ACID HYDROCHLORIDE', '2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride', 'DTXCID5026914', 'Acecol (TN)', 'CAS-110221-44-8', 'CS 622', 'UNII-8G820I95VP', 'Temocapril hydrochloride [USAN:JAN]', 'CS-622 HCl', 'SCHEMBL121391', 'CHEMBL2104499', 'CHEBI:32190', '(+)-(2S,6R)-6-{[(1S)-1-Ethoxycarbonyl-3-phenylpropyl]amino}tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid', 'ACT08758', 'EX-A4436', 'HY-B0384', 'Tox21_112803', 'AC-757', 's2099', 'TEMOCAPRIL HYDROCHLORIDE [MI]', 'TEMOCAPRIL HYDROCHLORIDE [JAN]', 'AKOS015895256', 'Tox21_112803_1', 'CCG-269794', 'RS-5142', 'Temocapril hydrochloride (JP17/USAN)', 'TEMOCAPRIL HYDROCHLORIDE [USAN]', 'TEMOCAPRIL HYDROCHLORIDE [MART.]', 'NCGC00263583-01', 'TEMOCAPRIL HYDROCHLORIDE [WHO-DD]', '(+)-(2S,6R)-6-(((1S)-1-Carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid, 6-ethyl ester, monohydrochloride', 'SW219451-1', 'C71352', 'D01119', 'A802171', 'Q-102513', 'Q27270390', '1,4-THIAZEPINE-4(5H)-ACETIC ACID, 6-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)TETRAHYDRO-5-OXO-2-(2-THIENYL)-, HYDROCHLORIDE (1:1), (2S,6R)-', '1,4-Thiazepine-4-(5H)-acetic acid, 6-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, monohydrochloride, (2S-(2alpha,6beta(R*)))-', '2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid hydrochloride', 'Temocapril', 'Temocapril (hydrochloride)', '110221-44-8']	476.143964	2.8624800000000006	both	mcebio	pluskal_mce_1D1_M23_id
LORDFXWUHHSAQU-UHFFFAOYSA-N	LORDFXWUHHSAQU	CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C	CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C	trimebutine	['trimebutine', '39133-31-8', '2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate', 'Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester', '3,4,5-Trimethoxybenzoic acid 2-(dimethylamino)-2-phenylbutyl ester', '[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate', 'QZ1OJ92E5R', '2-Dimethylamino-2-phenylbutyl 3,4,5-trimethoxybenzoat', 'Trimebutine (INN)', '58997-89-0', 'TRIMEBUTINE [INN]', '58997-90-3', 'Trimebutino', 'Trimebutinum', 'Trimebutine base', 'MLS001401430', '3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester', 'Trimebutinum [INN-Latin]', 'Trimebutino [INN-Spanish]', '.beta.-(Dimethylamino)-.beta.-ethylphenethyl alcohol 3,4,5-trimethoxybenzoate (ester)', 'TRIMEBUTINE FREE BASE', 'Trimebutine [INN:BAN:DCF]', 'SMR000471622', 'EINECS 254-309-2', 'UNII-QZ1OJ92E5R', 'Trimebutina', 'Mebutin', '3,4,5-TRIMETHOXYBENZOIC ACID 2-[DIMETHYLAMINO]-2-PHENYLBUTYL ESTER', 'Trimebutina (TN)', 'Trimebutine; 3,4,5-Trimethoxybenzoic acid 2-(dimethylamino)-2-phenylbutyl ester; (+/-)-Trimebutine; BRL-9476', '(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate', 'TRIMEBUTINE [MI]', '(+)-TRIMEBUTINE', '(-)-TRIMEBUTINE', 'SCHEMBL25705', 'TRIMEBUTINE [WHO-DD]', 'CHEMBL190044', 'Trimebutine, analytical standard', 'DTXSID4023707', 'BDBM83417', 'CHEBI:94458', 'cid_5388977', 'HMS3651M10', 'HMS3715B08', 'HMS3884D05', 'BCP10621', 'HY-B0380', 'MFCD00133873', 'AKOS005557702', 'CCG-221203', 'DB09089', 'KS-5233', 'SB18897', 'beta-(Dimethylamino)-beta-ethylphenethyl alcohol 3,4,5-trimethoxybenzoate (ester)', 'NCGC00018269-02', 'AC-18004', 'SBI-0207059.P001', 'FT-0630604', 'FT-0675577', 'NS00030522', 'S2085', 'SW197522-2', 'T3049', 'D08639', 'D92653', 'AB00513736_18', 'AB00513736_19', 'A824421', 'EN300-18531315', 'Q2569888', 'W-111163', '2-(Dimethylamino)-2-phenylbutyl3,4,5-trimethoxybenzoate', '2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate #', '2-(dimethylamino)-2-phenylbutyl 3,4,5-tris(methyloxy)benzoate', '2-(Dimethylamino)-2-phenylbutyl(-)-3,4,5-trimethoxybenzoate', '(.+/-.)-2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate', '(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenyl-butyl] 3,4,5-trimethoxybenzoate', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (+)-', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (-)-', 'Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester, (.+/-.)-', 'maleic acid;3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenyl-butyl] ester', '(Z)-2-butenedioic acid;3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester', 'BBL028253', 'STK624973', 'DB-017528', '(+)-3,4,5-Trimethoxybenzoic acid 2-dimethylamino-2-phenylbutyl ester', '(?)-3,4,5-Trimethoxybenzoic acid 2-dimethylamino-2-phenylbutyl ester', '34140-59-5', 'Trimebutine (maleate)', 'Trimebutine maleate', 'Debridat', 'Polibutin', 'Trimebutine maleate salt', 'Trimebutine maleate [JAN]', 'DKM38HXX5A', 'H4XZJ9GX7T', 'Trimebutine maleate, (+)-', 'Trimebutine maleate, (-)-', 'SMR000058893', 'MLS000028659', '2A051GM4YM', 'DTXSID5046017', '2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate maleate', '3,4,5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt', 'NSC-758900', '58997-92-5', 'NCGC00096059-01', '58997-91-4', 'DTXCID3026017', 'Cerekinon', 'Dromostat', 'Trimedat', 'Ibutin', 'Digerent polifarma', 'SMR000653473', 'CAS-34140-59-5', 'TM 906', 'UNII-2A051GM4YM', 'Trimebutinemaleate', 'Cerekinon (TN)', 'EINECS 251-845-9', 'EINECS 261-549-1', 'EINECS 261-550-7', 'Opera_ID_1549', 'UNII-DKM38HXX5A', 'UNII-H4XZJ9GX7T', 'SCHEMBL67225', 'Trimebutine maleate (JP17)', 'MLS001076527', 'MLS001333691', 'SPECTRUM1505011', 'CHEMBL1325297', 'TRIMEBUTINE MALEATE [MI]', 'CHEBI:32261', 'HY-B0380A', 'Trimebutine for system suitability', 'HMS2051K18', 'HMS2231D14', 'HMS2232K06', 'HMS2236J08', 'HMS3886O08', 'Pharmakon1600-01505011', 'TRIMEBUTINE MALEATE [MART.]', 'Tox21_111554', '2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate, maleate', 'MFCD00133874', 'NSC758900', 's5507', 'TRIMEBUTINE MALEATE [WHO-DD]', '(-)-2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate, maleate', 'AKOS015963753', 'Tox21_111554_1', 'CCG-100892', 'CCG-213940', 'CS-4235', 'KS-1316', 'NC00142', 'NSC 758900', 'NCGC00018269-05', 'AC-18005', 'TRIMEBUTINE MALEATE [EP MONOGRAPH]', 'Trimebutine maleate salt, analytical standard', 'D01500', 'A822092', 'SR-01000003154', 'Q-201885', 'SR-01000003154-5', 'Q27254453', 'Trimebutine maleate, European Pharmacopoeia (EP) Reference Standard', '2-dimethylamino-2-phenylbutyl 3,4,5-trimethoxybenzoate hydrogen maleate', '(1-Ethyl-1-phenyl-2-(3,4,5-trimethoxybenzoyloxy)ethyl)dimethylammonium hydrogen maleate', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (+)-, (2Z)-2-BUTENEDIOATE', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (+)-, (Z)-2-BUTENEDIOATE', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (-)-, (2Z)-2-BUTENEDIOATE', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (-)-, (Z)-2-BUTENEDIOATE', 'Benzoic acid, 3,4,5-trimethoxy-, beta-(dimethylamino)-beta-ethylphenethyl ester, maleate (1:1)', 'trimebutine', 'Trimebutine (maleate)', '34140-59-5']	387.204573	2.23965	positive	mcebio	pluskal_mce_1D1_M23_id
ACSIXWWBWUQEHA-UHFFFAOYSA-N	ACSIXWWBWUQEHA	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	Clodronic Acid	['Clodronic Acid', 'Clodronate', '10596-23-3', '(Dichloromethylene)diphosphonic acid', 'Clodronsaeure', 'Acido clodronico', 'Dichloromethylidene diphosphonate', 'Acide clodronique', '[dichloro(phosphono)methyl]phosphonic acid', 'Acidum clodronicum', 'Phosphonic acid, (dichloromethylene)bis-', 'Bonefos', '(Dichloromethylene)bisphosphonic acid', 'dichloromethylenediphosphonic acid', '(Dichloro-phosphono-methyl)-phosphonic acid', 'dichloromethylene-1,1-diphosphonic acid', 'dichloromethylene-1,1-bisphosphonic acid', '(dichloromethanediyl)bis(phosphonic acid)', 'CHEMBL12318', 'CHEBI:110423', 'MFCD00867075', '(dichloromethylene)bis(phosphonic acid)', 'Dichloromethanediphosphonic acid', '0813BZ6866', 'Methanedichlorodiphosphonic acid', 'Acide clodronique [INN-French]', 'Acido clodronico [INN-Spanish]', 'Acidum clodronicum [INN-Latin]', 'Dichlormethylen-bis(phosphonsaeure)', '(Lip-C)', 'EINECS 234-212-1', 'Methanedichlorodiphosphonate', 'CH4Cl2O6P2', 'BRN 1876367', 'Clodronic acid (USAN/INN)', 'clodronic-acid', 'Clodronic acid [USAN:INN:BAN]', 'Liposomes containing clodronic acid', 'UNII-0813BZ6866', 'Phosphonic acid, (dichloromethylene)di-', 'bisphosphonate clodronate', '2-o-Tolylaminopropionicacid', 'CLODRONIC ACID [MI]', 'Lopac0_000398', 'SCHEMBL18982', 'CLODRONIC ACID [INN]', 'CLODRONIC ACID [USAN]', 'GTPL9605', 'CLODRONIC ACID [MART.]', 'CLODRONIC ACID [WHO-DD]', 'DTXSID8046959', 'dichloromethylenebisphosphonic acid', 'ACSIXWWBWUQEHA-UHFFFAOYSA-N', 'dichloromethylene diphosphonic acid', 'HMS2089N14', 'dichloromethylene bisphosphonic acid', 'AMY15534', 'CLODRONIC ACID [GREEN BOOK]', 'HY-B0657', 'BDBM50216172', 'HSCI1_000244', 'AKOS016013957', 'DB00720', '(dichloro-phosphonomethyl)phosphonic acid', 'SY047909', 'CS-0009576', 'FT-0603207', 'NS00004741', 'D03545', 'H11492', 'AB01275478-01', 'A922145', 'Q2341200', 'BRD-K72542090-236-01-0', 'DB-040669', '22560-50-5', 'Clodronic acid (disodium salt)', 'CLODRONATE DISODIUM', 'Clodronic acid disodium salt', 'Disodium clodronate', 'Clasteon', 'Loron', 'Lodronate', 'Ostac', 'Clodronate sodium', 'Sodium clodronate', 'Clodronate disodium anhydrous', 'Disodium dichloromethylene diphosphonate', 'Disodium (dichloromethylene)diphosphonate', 'Disodium (dichloromethylene)bisphosphonate', 'Clodronate (disodium salt)', 'Disodium dihydrogen (dichloromethylene)diphosphonate', 'Y05R4GCQ1H', 'DTXSID3045225', 'CHEBI:59586', 'Clastoban', 'NCGC00016141-02', 'Dichloromethylenediphosphonic acid disodium salt', 'Mebonat', 'Ossiten', 'Bonefos (TN)', 'Chlodronate sodium', 'Phosphonic acid, (dichloromethylene)bis-, disodium salt', 'Sodium clodronate hydrate', 'Clodronate, Disodium Salt', 'sodium (dichloro(phosphono)methyl)phosphonate', 'Clodron', 'Dichloromethane diphosphonate', 'Cl2MDP', 'EINECS 245-078-9', 'UNII-Y05R4GCQ1H', 'Disodium-dichloromethylene-diphosphonate', 'Abioklad', 'BM 06011', 'Lytos', 'Clodronate 2Na', 'Dichloromethylene diphosphonate, disodium salt', 'Lopac-D-4434', 'SCHEMBL28438', 'Phosphonic acid, (dichloromethylene)di-, disodium salt', 'CHEMBL1520188', 'DTXCID1025225', 'KCO-692', 'HMS3261O17', 'Tox21_110309', 'Tox21_500398', 'CLODRONATE DISODIUM [WHO-DD]', 'MFCD01632786', 's4108', 'Clodronic acid disodium salt anhydrous', 'AKOS005766025', 'CCG-220684', 'CCG-221702', 'LP00398', 'Clodronic Acid, Disodium Salt, Hydrate', 'NCGC00016141-01', 'NCGC00093825-01', 'NCGC00261083-01', 'CAS-22560-50-5', 'DB-013842', 'D4160', 'EU-0100398', 'D 4434', 'D07720', 'F20591', 'sodium dichloromethylenebis(hydrogenphosphonate)', '(DICHLOROMETHYLENE)BISPHOSPHONATE DISODIUM', 'A816262', 'Dichloromethylenediphosphonic  acid  disodium  salt', '22560-50-5, 10596-23-3(free base)', 'CLODRONIC ACID DISODIUM SALT ANHYDROUS [MI]', 'Cl2MDP; Clodronic acid disodium magnesium salt; DMDP', 'Q27126793', 'disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]', 'disodium;[dichloro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate', 'Clodronic Acid', 'Clodronic acid (disodium salt)', '22560-50-5']	243.886016	0.4307000000000003	missing	mcebio	pluskal_mce_1D1_M24_id
LNOHXHDWGCMVCO-NTKSAMNMSA-N	LNOHXHDWGCMVCO	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	Wogonoside	['Wogonoside', 'Oroxindin', '51059-44-0', 'Wogonin 7-O-glucuronide', 'Glychionide B', 'UNII-ETX4944Z3R', 'ETX4944Z3R', 'CHEBI:61282', '5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide', 'wogonin 7-O-beta-glucuronine methyl ester', 'CHEMBL464732', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid', 'wogonin 7-O-beta-D-glucuronide', 'DTXSID80199062', 'MFCD08704808', 'Wogonin 7-glucuronide', '5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid', 'MEGxp0_000537', 'SCHEMBL26874304', 'ACon1_000851', 'DTXCID10121553', 'WOGONIN 7-beta-D-GLUCURONIDE', 'HY-N0399', 'BDBM50478452', 's9115', 'AKOS015897144', 'CCG-269333', 'Wogonoside, >=95% (LC/MS-ELSD)', 'WOGONIN 7-.BETA.-D-GLUCURONIDE', 'NCGC00169296-01', '1ST40015', 'WOGONIN 7-O-.BETA.-D-GLUCURONIDE', 'CS-0008934', 'W0012', 'WOGONIN 7-O-beta-D-GLUCURONOPYRANOSIDE', 'WOGONIN 7-O-.BETA.-D-GLUCURONOPYRANOSIDE', 'A854472', 'Q3356626', 'W-202920', 'BRD-K72010518-001-01-0', '(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid', '.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-8-METHOXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL', 'Wogonoside', 'Wogonoside', '51059-44-0']	460.100561	-0.8505800000000001	both	mcebio	pluskal_mce_1D1_M24_id
KNFLNGRLKALWRF-LDXSYGEZSA-N	KNFLNGRLKALWRF	CSCCC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)C	CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C	Nonapeptide-1	['Nonapeptide-1', '158563-45-2', 'H-Met-Pro-D-Phe-Arg-D-Trp-Phe-Lys-Pro-Val-NH2', '(Met5,pro6,d-phe7,d-trp9,phe10)-alpha-msh (5-13)', 'L-Valinamide, L-methionyl-L-prolyl-D-phenylalanyl-L-arginyl-D-tryptophyl-L-phenylalanyl-L-lysyl-L-prolyl-', 'Nonapeptide-1 (acetate)', '(S)-1-(L-methionyl)-N-((R)-1-(((S)-1-(((R)-1-(((S)-1-(((S)-6-amino-1-((S)-2-(((S)-1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl)pyrrolidin-1-yl)-1-oxohexan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-5-guanidino-1-oxopentan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide', 'White 05', 'Melanostatine 5', 'MFCD00672435', 'Met-Pro-D-Phe-Arg-D-Trp-Phe-Lys-Pro-Val-NH2', 'Nonapeptide-1 [INCI]', '(Met5,Pro6,D-Phe7,D-Trp9,Phe10)-a-MSH (5-13)', 'UNII-64W45420K5', 'HY-P0097', 'Met-pro-phe-arg-trp-phe-lys-pro-val', 'AKOS030632860', 'AC-31945', 'DS-19607', '64W45420K5', 'CS-0017927', 'C72990', 'Q27263795', '153N-6', 'Nonapeptide-1 (acetate salt)', 'Melanostatine-5 acetate salt', 'Nonapeptide-1 acetate salt', 'HY-P0097A', 'MS-32081', 'CS-0086139', 'Melanostatine-5 acetate saltMelanostatine-5 acetate salt', 'Nonapeptide-1 acetate salt (158563-45-2 free base)', 'Melanostatine-5 (acetate salt)', 'Nonapeptide-1', 'Nonapeptide-1 (acetate salt)', None]	1205.65319	-0.1016500000000071	missing	mcebio	pluskal_mce_1D1_M24_id
KBZOIRJILGZLEJ-LGYYRGKSSA-N	KBZOIRJILGZLEJ	NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O	NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	ARGIPRESSIN	['ARGIPRESSIN', 'Arginine vasopressin', '113-79-1', 'Argipressine', 'Pitressin', 'Argipresina', 'Argipressina', 'Argipressinum', 'Arg-vasopressin', '8-Arginine-vasopressin', 'beta-Hypophamine', 'Arginine-vasopressin', 'Vasopressin (arginine form)', 'CHEBI:34543', '8-L-Arginine-vasopressin', 'Argipressin tannate', 'UNII-Y4907O6MFD', 'DTXSID0048349', 'EINECS 204-035-4', '(Arg8)-Vasopressin', 'Argipresina [INN-Spanish]', 'Argipressine [INN-French]', 'Argipressinum [INN-Latin]', 'Vasophysin', 'CHEMBL373742', 'Y4907O6MFD', 'DTXCID5028324', '[Arg8]-Vasopressin', '(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide', 'Argpressin acetate', '8-L-Arginine vasopressin', 'Argipresina (INN-Spanish)', 'Argipressine (INN-French)', 'Argipressinum (INN-Latin)', '(cyclo S-S)CYFQNCPRG-NH2', '[cyclo S-S]CYFQNCPRG-NH2', 'AVP', 'Arg8-vasopressin', 'Argipressin [INN]', 'Argipressina [DCIT]', 'NCGC00166306-01', 'Argipressin [INN:BAN]', 'Rindervasopressin', 'Therapeutic ADH', '[3H]vasopressin', '1-(((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl)carbonyl)-L-prolyl-L-arginylglycinamide', '1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-arginylglycinamide', '3-(Phenylalanine)-8-arginineoxytocin', 'Arg8-vasopressin;AVP', 'Recombinant Vasopressin', 'Arginine-8-vasopressin', 'Argipressin or lypressin', '[8-Arginine]vasopressin', '[3H]Argipressin tannate', 'arginine vasopressin (AVP)', 'Argipressin tannate [USAN]', 'SCHEMBL43139', 'Vasopressin, 8-L-arginine-', 'GTPL2168', 'Recombinant Antidiuretic Hormone', 'SCHEMBL17874853', 'BDBM35667', 'arginine vasopressin, for bioassay', 'Tox21_113037', 'BDBM50044777', 'MFCD00076738', 'AKOS030529553', 'NCGC00166306-02', 'NCGC00188439-01', 'CAS-113-79-1', 'Oxytocin, 3-(L-phenylalanine)-8-L-arginine-', 'Vasopressin, 8-L-arginine- (7CI,8CI,9CI)', 'roxybenzyl-6,9,12,15,18-pentaoxo- (6CI)', 'Q183011', 'Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg-Gly-NH2[Disulfide Bridge: 1-6]', '(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide', '1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-10-propionamide, 19-amino-13-benzyl-7-(carbamoylmethyl)-4-[2-[[1-[(carbamoylmethyl)carbamoyl]-4-guanidinobutyl]carbamoyl]-1-pyrrolidinylcarbonyl]-16-p-hyd', 'Glycinamide, L-cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-arginyl-, cyclic (1>6)-disulfide', 'h-cys-tyr-phe-gln-asn-cys-pro-arg-gly-nh2', 'Vasopressin; Arg8-vasopressin; AVP', 'ARGIPRESSIN', 'Argipressin', '113-79-1']	1083.437855	-5.97633000000002	positive	mcebio	pluskal_mce_1D1_M24_id
DGCPIBPDYFLAAX-YTAGXALCSA-N	DGCPIBPDYFLAAX	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1	CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	Fertirelin	['Fertirelin', '38234-21-8', 'Fertirelin acetate', 'DTXSID8057728', '1-9-Luteinizing hormone-releasing factor (swine),9-(N-ethyl-L-prolinamide)-', 'Fertirelina', 'Fertireline', 'Fertirelinum', 'Fertireline [INN-French]', 'Fertirelin [INN:BAN]', 'Fertirelinum [INN-Latin]', 'Fertirelina [INN-Spanish]', 'UNII-Q041AO6T91', '9-(N-Ethyl-L-prolinamide)-10-deglycinamide', 'Fertirelin (INN)', 'GTPL9341', 'CHEMBL3272563', 'DTXCID9031517', 'TAP 031', 'TAP-031', 'CHEBI:177856', 'Q041AO6T91', 'Tox21_113925', 'AKOS015896030', 'AC-8920', 'NCGC00262930-01', 'MS-32015', 'CAS-38234-21-8', 'NS00120978', 'D07957', 'F85427', 'A824075', 'Q27286835', '(Des-Gly10,Pro-NHEt9)-LHRH', 'Fertirelin', 'Fertirelin', '38234-21-8']	1152.582862	-3.907760000000021	both	mcebio	pluskal_mce_1D1_M24_id
PHZOWSSBXJXFOR-PTGZALFTSA-N	PHZOWSSBXJXFOR	C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O	C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Myronate	['Myronate', 'Sinigrin', '534-69-0', '[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate', 'Myronic acid', 'Allyl glucosinolate', 'SCHEMBL325165', '1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate], 9CI', 'beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate)', '{[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid', '3952-98-5', 'Myronate', 'Sinigrin', '3952-98-5']	359.034473	-1.7715	negative	mcebio	pluskal_mce_1D1_M24_id
UJRRDDHEMZLWFI-UHFFFAOYSA-N	UJRRDDHEMZLWFI	CC(=O)Nc1ncc([N+](=O)[O-])s1	CC(=O)Nc1ncc([N+](=O)[O-])s1	Nithiamide	['Nithiamide', '2-Acetamido-5-nitrothiazole', '140-40-9', 'Aminitrozole', 'Acinitrazole', 'Nitazole', 'Tritheon', 'Gynofon', 'Ametoterina', 'Aminitrozol', 'Lavoflagin', 'Pleocide', 'Trichlorad', 'Trichocid', 'Trichoman', 'Trichoral', 'Tricogen', 'Tricoral', 'Trikolaval', 'Nitasol', 'Nitazol', 'Acetyl enheptin', 'Cyzine premix', 'N-(5-Nitrothiazol-2-yl)acetamide', 'Acetamide, N-(5-nitro-2-thiazolyl)-', 'Aminitrazol', 'Tricolaval', 'Tricosteril', 'Trichorad', 'Enheptin A', 'N-(5-Nitro-2-thiazolyl)acetamide', 'Nithiamide [USAN]', 'Acinitrazol', 'Aminitrozolum', 'CL 5279', '2-Acetamino-5-nitrothiazole', '5-Nitro-2-acetamidothiazole', 'N-(5-Nitro-1,3-thiazol-2-yl)acetamide', 'CL 5,279', 'NSC 31539', '5-Nitro-2-acetilaminotiazolo', 'Aminitrozole [INN]', 'CL-5279;Aminitrozole', 'NSC-31539', 'NSC-45914', 'CL-5279', 'THIAZOLE, 2-ACETAMIDO-5-NITRO-', 'Enheptin-A', 'DTXSID6046391', '2-(Acetylamino)-5-nitrothiazole', '9CBM60191Z', 'NSC31539', 'NSC45914', 'Nithiamide (USAN)', 'Aminitrozole (INN)', 'MFCD00022438', 'NCGC00164494-01', 'NCGC00164494-02', 'Tricosil', 'Torion', 'DTXCID4026391', 'Amminitrozol', 'Aminitrozolum [INN-Latin]', 'CAS-140-40-9', 'Amminitrozol [INN-Spanish, French]', 'EINECS 205-414-7', 'NSC 45914', 'RP 8243', '5-Nitro-2-acetilaminotiazolo [Italian]', 'BRN 0167361', 'Aminitrazole', 'Nitrazol', 'UNII-9CBM60191Z', 'Maybridge1_004150', 'AMINITROZOLE [MI]', '2-Acetamide-5-nitrothiazole', 'Oprea1_442078', 'AMINITROZOLE [MART.]', '4-27-00-04676 (Beilstein Handbook Reference)', 'MLS004734635', 'AMINITROZOLE [WHO-DD]', 'SCHEMBL158858', 'CHEMBL1872946', 'SCHEMBL22345094', 'HMS553E16', 'CHEBI:134832', 'UJRRDDHEMZLWFI-UHFFFAOYSA-N', 'HMS3264P19', 'HMS3652L17', 'Pharmakon1600-01505448', 'HY-B0992', 'Tox21_112132', 'NSC759136', 's4232', 'AKOS002232638', 'Tox21_112132_1', 'CCG-213449', 'CS-4486', 'NSC-759136', 'NCGC00164494-03', 'AS-56158', 'SMR001549986', 'SY038271', 'N-(5-nitro-1,3-thiazol-2-yl)ethanamide', 'A0689', 'FT-0622274', 'N-(5-Nitro-1,3-thiazol-2-yl)acetamide #', 'NS00024548', 'SW219579-1', 'C72605', 'D05176', 'AB01563317_01', 'AB01563317_02', 'EN300-7400817', 'A807648', 'SR-07000004482', 'J-007387', 'SR-07000004482-3', 'BRD-K39467894-001-01-8', 'NITHIAMIDE, Nithiamide (2-Acetamido-5-nitrothiazole)', 'Q27272354', 'Z223198462', '2-Acetamido-5-nitrothiazole, VETRANAL(TM), analytical standard', 'STK386433', 'DB-000132', 'CL-5279; Aminitrozole', 'Nithiamide', 'Nithiamide', '140-40-9']	187.005162	0.2484799999999999	negative	mcebio	pluskal_mce_1D1_M24_id
YVPYQUNUQOZFHG-UHFFFAOYSA-N	YVPYQUNUQOZFHG	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	Diatrizoic acid	['Diatrizoic acid', 'amidotrizoic acid', '117-96-4', 'DIATRIZOATE', 'Urogranoic acid', '3,5-Diacetamido-2,4,6-triiodobenzoic acid', 'Urografin acid', 'Amidotrizoate', 'Urotrast', 'Odiston', 'Triombrin', 'Methalamic acid', 'Diat', 'Acidum amidotrizoicum', 'Diatriazoate', 'Diatrizoesaure', '3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid', 'Acide amidotrizoique', 'Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-', '2,4,6-Triiodo-3,5-diacetamidobenzoic acid', 'Acidum diacetylaminotrijodbenzoicum', 'S 17', '5UVC90J1LK', 'Diatrizoate sodium salt', 'amidotrizoic acid (anhydrous)', 'Gastrografin', 'G 2-75', 'Vascoray', 'NSC 262168', 'NSC-262168', 'DTXSID0044521', 'CHEBI:53691', 'Renografin 76', 'Hypaque 50', 'Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-', 'diatrizoic acid (anhydrous)', 'Amidotrizoic acid, anhydrous', 'Amidotrizoic acid;Diatrizoate', 'Acidum amidotrizoicum, anhydrous', 'DTXCID8024521', 'NSC262168', '3,5-bis-acetamido-2,4,6-triiodobenzoic acid', 'UNII-408463F217', '3,5-Bis(acetamido)-2,4,6-triiodobenzoic Acid', 'DIATRIZOIC ACID (II)', 'DIATRIZOIC ACID [II]', 'DIAT [German]', 'Triombrin [Russian]', 'Amidotrzoique (acide)', 'DIATRIZOIC ACID (USP-RS)', 'DIATRIZOIC ACID [USP-RS]', 'AMIDOTRIZOIC ACID (MART.)', 'AMIDOTRIZOIC ACID [MART.]', 'Urografic acid, sodium salt', 'Urothrast', 'Diatrizoesaure [German]', 'DIATRIZOIC ACID (USP MONOGRAPH)', 'DIATRIZOIC ACID [USP MONOGRAPH]', 'Ml 216', 'Win 8308-3', 'NSC61815', 'MFCD00069960', 'HSDB 4042', 'Sodium (diacetyldiamine)triiodobenzoate', 'NCGC00021123-02', 'EINECS 204-223-6', 'UNII-5UVC90J1LK', 'BRN 2225144', 'Diatrizoesaeure', 'diatrizoic-acid', 'Diatrizoic acid [USAN:USP]', 'Diatrizoic Acid,(S)', 'Diatrizoic acid (USP)', '3,5-diacetamido-2,4,6-triiodo-benzoic acid', 'DIATRIZOATE [VANDF]', 'EC 204-223-6', 'Amidotrizoic acid (JP17)', 'cid_8566', 'SCHEMBL8508', '3,4,6-triiodobenzoic acid', 'DIATRIZOIC ACID [MI]', 'Amidotrizoate (*sodium salt*)', 'DIATRIZOIC ACID [HSDB]', 'DIATRIZOIC ACID [USAN]', '(Diacetyldiamine)triiodobenzoate', 'AMIDOTRIZOIC ACID [JAN]', 'CHEMBL1201220', 'BDBM62875', 'HMS2094A11', 'Pharmakon1600-01505777', 'AMIDOTRIZOIC ACID [WHO-DD]', 'AMIDOTRIZOIC ACID [WHO-IP]', 'HY-B0926', 'Tox21_301929', 'NSC760390', 's4563', 'Amidotrizoic acid, analytical standard', 'AKOS001073646', 'AC-4695', 'CCG-213547', 'DB00271', 'NSC-760390', 'WLN: 1VMR BI DI FI CVQ EMV1', 'NCGC00021123-01', 'NCGC00255848-01', '2,6-Triiodo-3,5-diacetamidobenzoic acid', 'AS-68015', 'CAS-117-96-4', 'SBI-0206932.P001', 'ACIDUM AMIDOTRIZOICUM [WHO-IP LATIN]', 'Benzoic acid,5-diacetamido-2,4,6-triiodo-', 'D1462', 'FT-0624622', 'NS00000227', '3,5-diacetylamino-2,4,6-triiodobenzoic acid', 'AMIDOTRIZOIC ACID, ANHYDROUS [WHO-IP]', 'EN300-00176', '3,5-Di(acetamido)-2,4,6-triiodobenzoic Acid', 'D02240', 'D89865', 'AB00979425-01', 'AB00979425_02', 'A871406', 'Benzoic acid,5-bis(acetylamino)-2,4,6-triiodo-', 'Diatrizoic acid (sold as SODIUM AMIDOTRIZOATE)', 'Q411511', 'J-003688', 'Z56886396', 'ACIDUM AMIDOTRIZOICUM, ANHYDROUS [WHO-IP LATIN]', '3, 5-Diacetamido-2,4,6-triiodobenzoic acid, sodium salt', 'Diatrizoic acid dihydrate, meets USP testing specifications', 'Benzoic acid, 3,5-diacetamido-2,4, 6-triiodo-, sodium salt', '3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid; Diatrizoic acid', 'Diatrizoic acid, United States Pharmacopeia (USP) Reference Standard', 'Amidotrizoic acid dihydrate, European Pharmacopoeia (EP) Reference Standard', 'Amidotrizoic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', '3,5-diacetamido-2,4,6-triiodo-benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', '3,5-Diacetamido-2,4,6-triiodobenzoic acid;  Diatrizoic acid dehydrate;Diatrizoic acid dihydrate', '3,5-diacetamido-2,4,6-tris(iodanyl)benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', 'MD-50', '3,5-Diacetamido-2,4,6-triiodobenzoate', 'Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, monosodium salt', 'Diatrizoate; Amidotrizoic acid', 'Diatrizoic acid', 'Diatrizoic acid', '117-96-4']	613.769651	2.29947	both	mcebio	pluskal_mce_1D1_M24_id
DTOUUUZOYKYHEP-UHFFFAOYSA-N	DTOUUUZOYKYHEP	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1	hexetidine	['hexetidine', '141-94-6', 'Oraldene', 'Sterisil', 'Hexoral', 'Glypesin', 'Hextril', 'Elsix', 'Sterilate', 'Triocil', 'Triscol', 'Collu hextril', 'Duranil Aerosol', 'Hexetidinum', 'Steri/Sol', 'NSC-17764', '5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine', 'NSC 17764', '1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine', '5-Pyrimidinamine, 1,3-bis(2-ethylhexyl)hexahydro-5-methyl-', 'MLS002207232', '1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidin-5-amine', '5-Amino-1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidine', 'DTXSID1045297', '852A84Y8LS', 'Hexetidine (INN)', 'Drossadin', 'Hexetidina', 'Oraseptic', 'Paradenyl', 'Hexetidine 100 microg/mL in Acetonitrile', 'Pyrimidine, 5-amino-1,3-bis(2-ethylhexyl)hexahydro-5-methyl-', 'HEXETIDINE [INN]', 'Collu-Hextril', 'Steri/Sol (VAN)', 'DTXCID9025297', 'Hexigel', 'Caswell No. 033BB', 'Hexetidinum [INN-Latin]', 'Hexetidina [INN-Spanish]', '5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine, mix of diastereomers', 'Hexetidine [INN:BAN]', 'SR-01000872662', 'EINECS 205-513-5', 'Hexopyrimidine', 'Esetidina', 'Hexetidin', 'Hexocil', 'UNII-852A84Y8LS', 'AI3-15546', 'P 252', 'Hexetidine; 1,3-bis(2-ethylhexyl)]-5-methylhexahydropyrimidin-5-amine', 'HSDB 7828', 'NCGC00016404-01', 'CAS-141-94-6', 'Prestwick_800', 'Spectrum_000236', '1,3-Bis(2-ethylhexyl)-5-amino-hexahydro-5-methylpyrimidin', 'HEXETIDINE [MI]', 'Prestwick0_000551', 'Prestwick1_000551', 'Prestwick2_000551', 'Prestwick3_000551', 'Spectrum2_000953', 'Spectrum3_000271', 'Spectrum4_000395', 'Spectrum5_001435', 'HEXETIDINE [HSDB]', 'HEXETIDINE [INCI]', 'HEXETIDINE [MART.]', 'HEXETIDINE [WHO-DD]', 'SCHEMBL56672', 'BSPBio_000621', 'BSPBio_001742', 'KBioGR_000949', 'KBioSS_000716', 'DivK1c_000280', 'SPECTRUM1500633', 'SPBio_000946', 'SPBio_002542', 'BPBio1_000685', 'CHEMBL144673', 'CHEBI:94339', 'HMS500N22', 'KBio1_000280', 'KBio2_000716', 'KBio2_003284', 'KBio2_005852', 'KBio3_001242', '1,3-Bis(2-ethylhexyl)hexahydro-5-methyl-5-pyrimidiamine', '5-Amino-1,3-bis(2-ethylhexyl)-5-methyl-hexhydropyrimidine', 'HEXETIDINE [EP MONOGRAPH]', 'NINDS_000280', 'HMS1569P03', 'HMS1921M09', 'HMS2096P03', 'HMS3713P03', 'Pharmakon1600-01500633', 'HY-B0996', 'NSC17764', 'Tox21_110424', 'CCG-39752', 'MFCD00010428', 'NSC757394', 's6408', 'AKOS000277944', 'AKOS024348907', 'Tox21_110424_1', 'CS-4490', 'DB08958', 'NSC-757394', 'IDI1_000280', 'NCGC00094819-01', 'NCGC00094819-02', 'NCGC00094819-03', 'NCGC00094819-04', 'NCGC00094819-07', 'AS-56257', 'SMR000059080', 'SBI-0051566.P002', 'AB00052133', 'FT-0627047', 'NS00010038', 'D07068', 'D94751', 'AB00052133_06', 'EN300-18532439', 'Pyrimidine,3-bis(2-ethylhexyl)hexahydro-5-methyl-', 'Q419749', 'SR-01000872662-1', 'SR-01000872662-2', '5-Pyrimidinamine,3-bis(2-ethylhexyl)hexahydro-5-methyl-', 'Hexetidine, European Pharmacopoeia (EP) Reference Standard', '1,3-Bis(2-ethylhexyl)-5-methylhexahydro-5-pyrimidinamine #', 'DB-042594', '5-pyrimidinamine,1,3-bis(2-ethylhexyl)hexahydro-5-methyl-', 'hexetidine', 'Hexetidine', '141-94-6']	339.361348	4.711700000000004	positive	mcebio	pluskal_mce_1D1_M24_id
WQNRDXHKVSKUPI-UHFFFAOYSA-N	WQNRDXHKVSKUPI	Cc1c(F)ccc(-n2c(=O)ccc3cnc4[nH]ccc4c32)c1	Cc1c(F)ccc(-n2c(=O)ccc3cnc4[nH]ccc4c32)c1	STK16-IN-1	['STK16-IN-1', '1223001-53-3', '1-(4-Fluoro-3-methylphenyl)-1,7-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-2-one', '1-(4-fluoro-3-methylphenyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-2-one', 'GTPL9692', 'SCHEMBL1368254', 'CHEMBL4552060', 'DTXSID101134342', 'BCP20541', 'YYB00153', 'AKOS032947175', 'AKOS037648582', 'CS-6463', 'BS-14714', 'HY-101270', 'STK16-IN-1, >=98% (HPLC)', 'D80617', 'STK16 IN 1; STK16IN1; JWC-029; JWC 029; JWC029', '(1-(4-fluoro-3-methylphenyl)-1,7-dihydro-2h-pyrrolo[2,3-h]-1,6-naphthyridin-2-one)', '1-(4-fluoro-3-methylphenyl)-1H,2H,7H-pyrrolo[2,3-h]1,6-naphthyridin-2-one', '1-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-h][1,6]naphthyridin-2(7H)-one', 'STK16-IN-1', 'STK16-IN-1', '1223001-53-3']	293.09644	3.112850000000001	positive	mcebio	pluskal_mce_1D1_N1_id
VZVGEDRCVUKSEL-UHFFFAOYSA-N	VZVGEDRCVUKSEL	CCC(C)(C)N=C(N)NC#N	CCC(C)(C)N=C(N)NC#N	Guancydine	"['Guancydine', 'Guancidine', '1113-10-6', 'Guancydine [USAN]', 'CL 2422', '1-cyano-2-(2-methylbutan-2-yl)guanidine', '2-Cyano-1-tert-pentylguanidine', 'Guancidine [INN]', 'CL-2422', ""N-Cyano-N'-(2-methylbutan-2-yl)guanidine"", '71Y9TQ5U2Z', '1-cyano-3-tert-pentylguanidine/', ""Guanidine, N''-cyano-N-(1,1-dimethylpropyl)-"", 'Guancydine (USAN)', 'Guancidina', 'Guancidinum', 'Guancidinum [INN-Latin]', 'Guancidina [INN-Spanish]', '1-Cyano-3-t-pentylguanidine', '1-Cyano-3-tert-amylguanidine', 'EINECS 214-198-3', 'UNII-71Y9TQ5U2Z', 'GUANIDINE, 1-CYANO-3-tert-PENTYL-', ""Guanidine, N'-cyano-N-(1,1-dimethylpropyl)-"", 'SCHEMBL124044', 'CHEMBL1697839', 'DTXSID0023115', 'SCHEMBL11167782', 'CHEBI:134780', 'BAA11310', 'AKOS006278214', '2-cyano-1-(1,1-dimethylpropyl)guanidine', 'AC-32020', 'MS-22874', 'HY-101554', 'CS-0021698', 'FT-0693382', ""N-cyano-N''-(2-methylbutan-2-yl)guanidine"", 'NS00045053', 'D04378', 'F86525', 'EN300-1268491', 'Q27265997', 'Z3015399421', 'N-CYano-Ninvertedexclamationmarka-(1,1-dimethylpropyl)guanidine', 'N-CYano-N inverted exclamation marka-(1,1-dimethylpropyl)guanidine', '2-cyano-1-(2-methylbutan-2-yl)guanidine', 'Guancydine', 'Guancydine', '1113-10-6']"	154.121846	0.5603800000000001	both	mcebio	pluskal_mce_1D1_N1_id
HQSSEGBEYORUBY-UHFFFAOYSA-N	HQSSEGBEYORUBY	CC(C(=O)Nc1cc(N=Cc2c(O)ccc3ccccc23)ccc1)c1ccccc1	CC(C(=O)Nc1cc(N=Cc2c(O)ccc3ccccc23)ccc1)c1ccccc1	Salermide	['Salermide', '1105698-15-4', 'CHEMBL597845', 'N-{3-[(2-Hydroxy-naphthalen-1-ylmethylene)-amino]-phenyl}-2-phenyl-propionamide', 'N-[3-[(2-Hydroxynaphthalen-1-yl)methylideneamino]phenyl]-2-phenylpropanamide', 'N-[3-[[(2-hydroxy-1-naphthalenyl)methylene]amino]phenyl]-a-methyl-benzeneacetamide', 'Salermide?', 'SCHEMBL8103931', 'Salermide, >=98% (HPLC)', 'SCHEMBL16445054', 'CHEBI:94426', 'DTXSID70693943', 'HMS3648G04', 'BCP19469', 'EX-A1238', 'BDBM50309827', 's8460', 'AKOS024457988', 'AKOS032947358', 'CCG-208708', 'CS-6203', 'AC-35496', 'BS-14362', 'PD065022', 'PD087406', 'HY-101073', 'C71361', 'SR-01000946363', 'J-002449', 'SR-01000946363-1', 'BRD-A67788537-001-01-7', 'Q27166286', 'SIRT1/2 Inhibitor VIII, Salermide - CAS 1105698-15-4', 'N-(3-((2-Hydroxynaphthalen-1-yl)methyleneamino)phenyl)-2-phenylpropanamide', 'N-[3-[(2-oxo-1-naphthalenylidene)methylamino]phenyl]-2-phenylpropanamide', '(E)-N-(3-(((2-hydroxynaphthalen-1-yl)methylene)amino)phenyl)-2-phenylpropanamide', 'N-(3-(((2-Hydroxynaphthalen-1-yl)methylene)amino)phenyl)-2-phenylpropanamide', 'N-[3-[[(2-Hydroxy-1-naphthalenyl)methylene]amino]phenyl]-?-methylbenzeneacetamide', 'N-[3-[[(2-Hydroxy-1-naphthalenyl)methylene]amino]phenyl]-alpha-methylbenzeneacetamide', 'Salemide', 'EC-000.2468', '(E)-N-(3-((2-hydroxynaphthalen-1-yl)methyleneamino)phenyl)-2-phenylpropanamide', 'N-[3-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]phenyl]-2-phenylpropanamide', 'Salermide', 'Salermide', '1105698-15-4']	394.168128	4.276730000000002	negative	mcebio	pluskal_mce_1D1_N1_id
TXEBNKKOLVBTFK-UHFFFAOYSA-N	TXEBNKKOLVBTFK	C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1	C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1	BLU9931	['BLU9931', '1538604-68-0', 'BLU-9931', 'N-(2-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)-3-methylphenyl)acrylamide', 'BLU 9931', 'FQK825B5DX', 'CHEMBL4068896', 'N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide', '2-Propenamide, N-(2-((6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-quinazolinyl)amino)-3-methylphenyl)-', 'N-(2-((6-(2,6-Dichloro-3,5-dimethoxyphenyl)-2-quinazolinyl)amino)-3-methylphenyl)-2-propenamide', 'N-(2-{[6-(2,6-Dichloro-3,5-Dimethoxyphenyl)quinazolin-2-Yl]amino}-3-Methylphenyl)prop-2-Enamide', 'UNII-FQK825B5DX', 'GTPL8862', 'SCHEMBL15412407', 'EX-A608', 'BLU 9931 [WHO-DD]', 'AMY16700', 'BCP15296', 'BDBM50233461', 'MFCD28900729', 'NSC785300', 's7819', 'AKOS026750440', 'CCG-269771', 'CS-4139', 'NSC-785300', 'SB19004', 'NCGC00480785-05', 'AC-29900', 'AS-55995', 'HY-12823', 'FT-0700215', 'A900737', 'Q27075330', 'DA-44070', 'B0084-470871', 'BLU9931', 'BLU9931', '1538604-68-0']	508.106896	3.8675200000000025	both	mcebio	pluskal_mce_1D1_N1_id
PTKSEFOSCHHMPD-UHFFFAOYSA-N	PTKSEFOSCHHMPD	COc1cc(C(O)CNC(=O)CN)c(OC)cc1	COc1cc(C(O)CNC(=O)CN)c(OC)cc1	midodrine	"['midodrine', 'Midodrin', '42794-76-3', 'Midodrinum', 'Midodrina', 'Midodrinum [INN-Latin]', 'Midodrina [INN-Spanish]', 'St 1085', '2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide', 'ProAmatine', ""1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol"", 'Midodrine free base', 'ST-1085', 'DL-N1-(beta-Hydroxy-2,5-dimethoxyphenethyl)glycinamid', 'UNII-6YE7PBM15H', 'Acetamide, 2-amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)-', 'EINECS 255-945-3', '6YE7PBM15H', 'Midodrine (INN)', 'CHEBI:6933', 'HSDB 7854', '2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamid', '2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethylacetamide', ""(RS)-N'-(beta-Hydroxy-2,5-dimethoxy-phenethyl)glycinamid"", '2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamide', 'DTXSID0023321', '42794-76-3 (free base)', 'MIDODRINE [INN]', '2-amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)acetamide', 'Midodrinum (INN-Latin)', '133163-28-7', 'Midodrina (INN-Spanish)', 'Midodrine [INN:BAN]', '(+-)-2-amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide', '(+/-)-2-amino-n-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide', 'ACETAMIDE, 2-AMINO-N-(2-(2,5-DIMETHOXYPHENYL)-2-HYDROXYETHYL)-, (+/-)-', 'rac-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)glycinamide', 'rac-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide', 'Spectrum_001641', 'MIDODRINE [MI]', 'MIDODRINE [HSDB]', 'Prestwick0_000191', 'Prestwick1_000191', 'Prestwick2_000191', 'Prestwick3_000191', 'Spectrum2_001545', 'Spectrum3_001585', 'Spectrum4_000192', 'Spectrum5_000962', 'MIDODRINE [VANDF]', 'MIDODRINE [WHO-DD]', 'BSPBio_000141', 'BSPBio_003150', 'KBioGR_000763', 'KBioSS_002121', 'DivK1c_000955', 'SCHEMBL131436', 'SPBio_001390', 'SPBio_002062', 'BPBio1_000157', 'DTXCID903321', 'GTPL7240', 'CHEMBL1201212', 'SCHEMBL20996761', 'KBio1_000955', 'KBio2_002121', 'KBio2_004689', 'KBio2_007257', 'KBio3_002650', 'C01CA17', 'NINDS_000955', 'PTKSEFOSCHHMPD-UHFFFAOYSA-N', 'HMS3886M20', 'N-{2-[2,5-bis(methyloxy)phenyl]-2-hydroxyethyl}glycinamide', 's5735', 'AKOS015967099', 'CS-4688', 'DB00211', 'EINECS (255-945-3)', 'IDI1_000955', 'NCGC00178238-01', 'NCGC00178238-02', 'HY-12749', 'TS-08253', 'SBI-0051934.P002', 'AB00053715', 'FT-0740719', 'NS00008914', 'C07890', 'D08220', 'AB00053715_08', 'A913477', 'EN300-25893675', 'Q415051', 'BRD-A79981887-003-05-7', 'BRD-A79981887-003-09-9', ""RS)-N'-(beta-Hydroxy-2,5-dimethoxy-phenethyl)glycinamid"", '2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]ethanimidic acid', '(+/-)-2-AMINO-N-(.BETA.-HYDROXY-2,5-DIMETHOXYPHENETHYL)ACETAMIDE', '97476-58-9', '2-AMINO-N-[2-(2,5-DIMETHOXYPHENYL)-2-HYDROXY-ETHYL]ACETAMIDE', '( inverted exclamation markA)-Midodrine', 'DA-05918', '43218-56-0', 'Midodrine (hydrochloride)', 'MIDODRINE HYDROCHLORIDE', '3092-17-9', 'Pro-Amatine', 'Midodrine HCL', 'Amatine', 'Hipertan', 'Gutron', 'St. Peter 224', '(+-)-Midodrine hydrochloride', 'Metligine', 'Midodrine Monohydrochloride', 'A-4020 Linz', '2-Amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide monohydrochloride', 'NSC-758429', '59JV96YTXV', 'ST-PETER-224', 'St 1085 [as the base]', 'ST1085 HYDROCHLORIDE', 'ST-1085 BASE', 'ST-1085 HYDROCHLORIDE', 'DTXSID1047493', 'CHEBI:31847', ""(+-)-1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride"", '2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;hydrochloride', '(+-)-2-Amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide monohydrochloride', '(+/-)-Midodrin', 'Metligene', 'Midamine', '2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide hydrochloride', '(+/-)-Midodrine hydrochlorid', 'DTXCID9027493', '2-Amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)acetamide monohydrochloride', 'rac-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide hydrochloride', 'A 4020 Linz', 'Acetamide, 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-, hydrochloride (1:1)', 'Acetamide, 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-,monohydrochloride, (A+/-)-', 'SMR000058833', 'Midodrine hydrochloride [USAN]', 'EINECS 256-148-3', 'TS 701', 'UNII-59JV96YTXV', '(+-)-Midodrin hydrochloride', '2-amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)acetamide hydrochloride', '()-Midodrin', 'Prestwick_625', 'Pro-Amatine (TN)', 'Midodrine hydrochloride [USAN:USP:JAN]', 'Midodrine, Hydrochloride', ""1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride"", '()-Midodrine hydrochlorid', 'NCGC00016620-01', '2-Amino-N-(2-(2,5-dimethoxyphenyl)-2-hyyroxyethyl)acetamide monohydrochloride', 'Acetamide, 2-amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)-, hydrochloride', 'CAS-3092-17-9', 'SCHEMBL41463', 'MLS001332567', 'MLS001332568', 'MLS002154233', 'SPECTRUM1503257', 'ST 1085 HYDROCHLORIDE', 'CHEMBL1200461', '2-(2-Chlorophenoxy)PropionicAcid', 'HMS1568H03', 'HMS1922O03', 'Pharmakon1600-01503257', 'Midodrine hydrochloride (JAN/USP)', 'MIDODRINE HYDROCHLORIDE [MI]', 'Tox21_110529', 'Tox21_302723', 'CCG-39323', 'HY-12749A', 'MFCD00079455', 'MIDODRINE HYDROCHLORIDE [JAN]', 'NSC758429', 's5734', 'AKOS015895724', 'Tox21_110529_1', 'CS-4689', 'HS-0099', 'MIDODRINE HYDROCHLORIDE [MART.]', 'MIDODRINE HYDROCHLORIDE [VANDF]', 'NC00573', 'NSC 758429', 'Acetamide, 2-amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)-, monohydrochloride', 'MIDODRINE HYDROCHLORIDE [USP-RS]', 'MIDODRINE HYDROCHLORIDE [WHO-DD]', 'NCGC00095311-01', 'NCGC00178238-05', 'NCGC00256810-01', 'DB-047933', 'FT-0603627', 'FT-0701302', 'MIDODRINE HYDROCHLORIDE [ORANGE BOOK]', 'D01307', 'F85240', 'MIDODRINE HYDROCHLORIDE [USP MONOGRAPH]', 'A820652', 'Q-201404', 'SR-05000001847-3', 'Q27114696', 'Midodrine hydrochloride, analytical standard, for drug analysis', 'Midodrine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-2-AMINO-N-(.BETA.-HYDROXY-2,5-DIMETHOXYPHENETHYL)ACETAMIDE MONOHYDROCHLORIDE', '2-azanyl-N-[2-(2,5-dimethoxyphenyl)-2-oxidanyl-ethyl]ethanamide hydrochloride', 'ACETAMIDE, 2-AMINO-N-(2-(2,5-DIMETHOXYPHENYL)-2-HYDROXYETHYL)-, MONOHYDROCHLORIDE, (+/-)-', '(±)-Midodrine (hydrochloride)', 'midodrine', 'Midodrine (hydrochloride)', '43218-56-0']"	254.126657	-1.167429999999998	positive	mcebio	pluskal_mce_1D1_N1_id
CEICQMBWAQAIQX-UHFFFAOYSA-N	CEICQMBWAQAIQX	CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1	CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1	GSK805	"['GSK805', '1426802-50-7', 'ROR gamma-t-IN-1', ""N-(2,6-dichloro-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl)-2-(4-(ethylsulfonyl)phenyl)acetamide"", 'C23H18Cl2F3NO4S', 'CHEMBL3609407', 'GSK-805', 'N-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide', ""N-[2,6-dichloro-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]-2-[4-(ethanesulfonyl)phenyl]acetamide"", 'SCHEMBL14746799', 'CEICQMBWAQAIQX-UHFFFAOYSA-N', 'BCP31149', 'BHC80250', 'EX-A2975', 'BDBM50112367', 'MFCD28902182', 's6767', 'AKOS030526514', 'CS-5079', 'AC-36865', 'AS-56792', 'HY-12776', 'EN300-188483', 'W19624', 'Z1868224535', 'GSK 805; GSK-805; ROR gamma-t-IN-1; ROR(c)(3/4)t Inverse Agonist II', ""N-(2,6-Dichloro-2'-(trifluoromethoxy)biphenyl-4-yl)-2-(4-(ethylsulfonyl)phenyl)acetamide"", 'Benzeneacetamide, N-[2,6-dichloro-2-(trifluoromethoxy)[1,1-biphenyl]-4-yl]-4-(ethylsulfonyl)-', 'GSK805', 'GSK805', '1426802-50-7']"	531.028569	5.148040000000004	negative	mcebio	pluskal_mce_1D1_N1_id
JXXCDAKRSXICGM-AOEKMSOUSA-N	JXXCDAKRSXICGM	COc1c(OC)c(OC)cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c(OC)c3)CC2)c1	COc1c(OC)c(OC)cc(/C=C/CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)c1	K-7174	['K-7174', '191089-59-5', '1H-1,4-Diazepine, hexahydro-1,4-bis((4E)-5-(3,4,5-trimethoxyphenyl)-4-penten-1-yl)-', '1,4-bis[(E)-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1,4-diazepane', 'K 7174', '1,4-bis((E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl)-1,4-diazepane', '1H-1,4-Diazepine, hexahydro-1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)-4-penten-1-yl]-', '36376CA57N', '1H-1,4-Diazepine, hexahydro-1,4-bis((4E)-5-(3,4,5-trimethoxyphenyl)-4-pentenyl)-', '1H-1,4-Diazepine, hexahydro-1,4-bis(5-(3,4,5-trimethoxyphenyl)-4-pentenyl)-, (E,E)-', '1,4-Bis[(4e)-5-(3,4,5-Trimethoxyphenyl)pent-4-En-1-Yl]-1,4-Diazepane', '191089-60-8', 'UNII-36376CA57N', 'BCP24218', 'EX-A8130', 'AKOS025404941', 'CS-3936', 'HY-12743', 'TS-07825', 'EN300-184399', 'EN300-23285788', 'K 7174; K-7174; K-7174(FREE BASE)', 'Q27256515', '1,4-bis[5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane', '286441-08-5', 'K-7174 (dihydrochloride)', 'K-7174 dihydrochloride', 'K-7174-2HCl', '1,4-bis((E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl)-1,4-diazepane dihydrochloride', '191089-60-8 (HCl)', '1,4-bis((E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl)-1,4-diazepane dihydrochloride.', 'C33H50Cl2N2O6', 'SCHEMBL5690958', '1,4-bis[(E)-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1,4-diazepane;dihydrochloride', 'BCP24217', 'HY-12743A', 'CS-3935', 'MS-30922', 'EN300-188052', 'A880388', 'EN300-21684591', 'K7174; K 7174; K-7174; K-7174 dihydrochloride', 'Z2768167925', '1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane dihydrochloride', '1,4-bis[5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane dihydrochloride', 'K-7174', 'K-7174 (dihydrochloride)', '191089-60-8']	568.351237	3.149020000000004	positive	mcebio	pluskal_mce_1D1_N1_id
JBJYTZXCZDNOJW-JLHYYAGUSA-N	JBJYTZXCZDNOJW	COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1	COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1	ic261	['ic261', '186611-52-9', 'IC 261', 'SU-5607', '3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE', '(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one', '3-[(2,4,6-Trimethoxyphenyl)methylidenyl]-indolin-2-one', 'CHEMBL489156', 'SU5607', '(E)-3-(2,4,6-trimethoxybenzylidene)indolin-2-one', 'MFCD00118156', 'IC1', '1,3-Dihydro-3-[(2,4,6-trimethoxyphenyl)methylene]-2H-indol-2-one', 'Lopac-I-0658', '3-(2,4,6-trimethoxybenzylidene)indolin-2-one', 'Lopac0_001017', 'SCHEMBL2786157', '3-((2,4,6-trimethoxyphenyl)methylidenyl)indolin-2-one', 'HMS1433C06', 'HMS3229I10', 'HMS3263K15', 'EX-A4178', 'Tox21_501017', 'BDBM50263829', 'HSCI1_000024', 's8237', 'AKOS030632794', 'CCG-205097', 'CS-4967', 'DB03083', 'LP01017', 'SDCCGSBI-0050990.P003', 'SU 5607', 'IDI1_012141', 'NCGC00015546-01', 'NCGC00015546-02', 'NCGC00015546-03', 'NCGC00015546-04', 'NCGC00094309-01', 'NCGC00094309-02', 'NCGC00261702-01', 'AC-35428', 'AS-55870', 'HY-12774', 'EU-0101017', 'NS00068222', 'I 0658', '3-(2,4,6-Ttrimethoxybenzylidene)indolin-2-one', 'SR-01000075566', 'IC261 - CAS 186611-52-9', 'J-011989', 'SR-01000075566-1', 'BRD-K09638361-001-01-4', 'Q27461368', '(3E)-3-[(2,4,6-trimethoxyphenyl)methylene]indolin-2-one', '(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-dihydro-2H-indol-2-one', 'IC-261', 'SU5607 (IC261)', 'ic261', 'IC261', '186611-52-9']	311.115758	1.32784	positive	mcebio	pluskal_mce_1D1_N1_id
DGOWDUFJCINDGI-UHFFFAOYSA-N	DGOWDUFJCINDGI	CCC(=O)N1CCN(C(=O)c2ccccc2)CC1	CCC(=O)N1CCN(C(=O)c2ccccc2)CC1	SUNIFIRAM	['SUNIFIRAM', '314728-85-3', '1-(4-benzoylpiperazin-1-yl)propan-1-one', 'DM 235', 'DM-235', 'Piperazine, 1-benzoyl-4-(1-oxopropyl)-', 'Sunifiram  DM235', '66924E735K', '1-Propanone, 1-(4-benzoyl-1-piperazinyl)-', 'DM235 cpd', 'Lopac-D-5689', '1-Propanone, 1-(4-benzoyl-1-piperazinyl)-; Piperazine, 1-benzoyl-4-(1-oxopropyl)- (9CI); DM 235; Sunifiram', 'Sunifiram/DM-235', 'DM 235, solid', 'Lopac0_000340', 'MLS002153160', 'SCHEMBL195641', 'CHEMBL309176', 'DTXSID10400996', 'DM235', 'HMS2235F24', 'HMS3261C21', 'HMS3369F12', 'UNII-66924E735K', 'BCP07674', 'Tox21_500340', 'MFCD04112755', 'AKOS008915318', 'CCG-204435', 'HS-0093', 'LP00340', 'SDCCGSBI-0050328.P002', 'NCGC00015350-01', 'NCGC00015350-02', 'NCGC00015350-03', 'NCGC00015350-04', 'NCGC00015350-07', 'NCGC00093779-01', 'NCGC00093779-02', 'NCGC00261025-01', 'Piperazine,1-benzoyl-4-(1-oxopropyl)-', 'AC-31951', 'HY-17550', 'SMR001230654', 'EU-0100340', 'FT-0699900', 'NS00067984', 'Piperazine; DM-235; DM 235; DM235', 'VU0474076-1', 'A51174', 'D 5689', 'A875897', 'SR-01000075821', '1-(4-Benzoylpiperazin-1-yl)propan-1-one;Sunifiram', 'J-018438', 'Q6590525', 'SR-01000075821-1', 'Z26979704', 'DA-17321', 'SUNIFIRAM', 'Sunifiram', '314728-85-3']	246.136828	1.32629	positive	mcebio	pluskal_mce_1D1_N1_id
WJNBSTLIALIIEW-UHFFFAOYSA-N	WJNBSTLIALIIEW	c1cc(Nc2n[nH]c(C3CC3)c2)nc(Nc2cc3c(cc2)nc[nH]3)n1	c1cc(Nc2n[nH]c(C3CC3)c2)nc(Nc2cc3c(cc2)nc[nH]3)n1	APY29	['APY29', '1216665-49-4', 'APY 29', 'APY-29', 'N~2~-1h-Benzimidazol-5-Yl-N~4~-(3-Cyclopropyl-1h-Pyrazol-5-Yl)pyrimidine-2,4-Diamine', 'N2-(1H-benzo[d]imidazol-6-yl)-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine', 'N2-1H-Benzimidazol-6-yl-N4-(5-cyclopropyl-1H-pyrazol-3-yl)-2,4-pyrimidinediamine', '2,4-Pyrimidinediamine, N2-1H-benzimidazol-6-yl-N4-(5-cyclopropyl-1H-pyrazol-3-yl)-', '2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine', '(E)-N-(6-((5-cyclopropyl-1H-pyrazol-3-yl)imino)-1,6-dihydropyrimidin-2-yl)-1H-benzo[d]imidazol-6-amine', 'APY29 Hydrochloride Salt', 'CHEMBL1231018', 'SCHEMBL12045464', 'SCHEMBL20438003', 'SCHEMBL21067744', 'EX-A305', 'BCP09071', 'MFCD28023582', 's6623', 'AKOS024458384', 'AKOS030526327', 'DB07382', 'NCGC00379217-02', 'NCGC00379217-03', 'AC-35450', 'BS-14553', 'HY-17537', 'FT-0700119', 'NS00072439', 'Q27096602', 'APY 29;APY-29', 'DA-47145', 'J3.589.967G', 'APY29', 'APY29', '1216665-49-4']	332.149793	1.4350299999999996	both	mcebio	pluskal_mce_1D1_N1_id
ZUINPPQIQARTKX-UHFFFAOYSA-N	ZUINPPQIQARTKX	NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12	NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12	Naspm	['Naspm', '1-Naphthylacetylspermine', '122306-11-0', '1-Naphthylacetyl spermine', '1-NA-Spm', 'N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-naphthalen-1-ylacetamide', 'CHEMBL25101', 'CHEBI:34097', '1-Naphthaleneacetamide, N-[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]-', 'N-[3-({4-[(3-AMINOPROPYL)AMINO]BUTYL}AMINO)PROPYL]-2-(NAPHTHALEN-1-YL)ACETAMIDE', 'ACMC-1BYBT', '1-Naphthaleneacetamide, N-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-', 'SCHEMBL3403955', 'SCHEMBL22032651', 'DTXSID80153568', 'BCP23925', 'BDBM50100320', 'AKOS028111021', 'CS-3629', 'HY-12506', 'MS-25964', 'F85099', 'A906736', 'A909519', 'J-004786', 'Q27115805', 'Naspm;1-NA-Spm;1-naphthyl acetyl spermine;1-naphthylacetyl spermine', 'N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(1-naphthyl)acetamide', 'N-(3-(4-(3-aminopropylamino)butylamino)propyl)-2-(naphthalen-1-yl)acetamide', 'N-{3-[4-(3-Amino-propylamino)-butylamino]-propyl}-2-naphthalen-1-yl-acetamide', '2-Naphthalen-1-yl-1-(4-{[4-(2-piperidin-1-yl-ethylamino)-butylamino]-methyl}-piperidin-1-yl)-ethanone', 'GYY', 'N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-2-(naphthalen-1-yl)acetamide trihydrochloride', 'Naspm', 'Naspm', '122306-11-0']	370.273262	1.713670000000002	positive	mcebio	pluskal_mce_1D1_N2_id
LTUGYAOMCKNTGG-UHFFFAOYSA-N	LTUGYAOMCKNTGG	COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C	COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C	901245-65-6	['901245-65-6', 'GSK-5959', 'GSK 5959', 'GSK5959', 'N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide', 'N-[2,3-Dihydro-1,3-dimethyl-2-oxo-6-(1-piperidinyl)-1H-benzimidazol-5-yl]-2-methoxybenzamide', 'CHEMBL1522313', 'compound 3 [PMID: 25408830]', 'N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2-methoxybenzamide', 'N-[1,3-Dimethyl-2-Oxo-6-(Piperidin-1-Yl)-2,3-Dihydro-1h-Benzimidazol-5-Yl]-2-Methoxybenzamide', '4uye', 'GTPL7811', 'SCHEMBL25445862', 'HMS1821D17', 'BCP16039', 'BLB24565', 'EX-A2263', 'BDBM50032912', 's5916', 'AKOS000481208', 'CS-4867', 'NCGC00107508-01', 'AC-35998', 'AS-77890', 'BP-25353', 'CID 15990224', 'HY-18665', 'EN300-201587', 'F85258', 'A917145', 'C301-5895', 'Q27076641', 'Z1945984010', '9F9', 'N-(1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-methoxybenzamide', 'A16092', 'N-(1,3-dimethyl-2-oxo-6-piperidin-1-yl-2,3-dihydro-1H-benzimidazol-5-yl)-2-methoxybenzamide', '901245-65-6', 'GSK-5959', '901245-65-6']	394.200491	2.321330000000001	positive	mcebio	pluskal_mce_1D1_N2_id
CYNZBLNMIJNBSF-UHFFFAOYSA-N	CYNZBLNMIJNBSF	CCOc1c(C)cc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1	CCOc1c(C)cc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1	HLM006474	['HLM006474', '353519-63-8', '7-[(4-ethoxy-3-methylphenyl)-(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol', '7-((4-Ethoxy-3-methylphenyl)(pyridin-2-ylamino)methyl)-2-methylquinolin-8-ol', 'HLM-006474', '7-[(4-ethoxy-3-methylphenyl)(2-pyridinylamino)methyl]-2-methyl-8-quinolinol', 'Oprea1_498948', 'SCHEMBL9963974', 'CHEMBL4571419', 'BCP34559', 'EX-A3531', 'CCG-21518', 's8963', 'AKOS000357958', 'AKOS022004575', 'CS-3180', 'HLM 006474', 'NCGC00387261-01', 'AC-36506', 'HY-16667', 'MS-26773', 'EU-0079871', 'HLM006474, >=98% (HPLC)', 'HLM-006474; HLM 006474', 'SR-01000502837', 'SR-01000502837-1', '7-[(4-ETHOXY-3-METHYLPHENYL)[(PYRIDIN-2-YL)AMINO]METHYL]-2-METHYLQUINOLIN-8-OL', '7-[(4-ethoxy-3-methylphenyl)(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol', 'STK509159', 'HLM006474', 'HLM006474', '353519-63-8']	399.194677	3.599750000000002	missing	mcebio	pluskal_mce_1D1_N2_id
QRDAPCMJAOQZSU-KQQUZDAGSA-N	QRDAPCMJAOQZSU	Cn1cc(C=CC(=O)c2cc(F)ccc2)cc1C=CC(=O)NO	Cn1cc(/C=C/C(=O)c2cc(F)ccc2)cc1/C=C/C(=O)NO	852475-26-4	['852475-26-4', 'HDAC-IN-1', 'MC 1568', '1239610-44-6', 'MC-1568', '(E)-3-[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide', 'CHEMBL191089', '(E)-3-(4-((E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide', '(E)-3-(4-((E)-3-(3-fluorophenyl)-3-oxoprop-1-en-1-yl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide', 'C17H15FN2O3', '3-[5-(3-(3-Fluorophenyl)-3-oxoprope n-1-yl)-1-methyl-1H-pyrrol-2-yl]-N-hydroxy-2-prope namide', 'MLS006011094', 'SCHEMBL14974121', 'SCHEMBL14974122', 'CHEBI:95072', 'GTPL11121', 'DTXSID40464187', 'BCPP000170', 'BDBM50166164', 'HB1390', 'MFCD16875423', 's1484', 'AKOS024457966', 'BCP9000898', 'CCG-267627', 'CS-1259', 'MC1568?', 'compound 2f [PMID: 15857140]', 'NCGC00346534-07', '3-[5-(3-(3-Fluorophenyl)-3-oxopropen-1-yl)-1-methyl-1h-pyrrol-2-yl]-n-hydroxy-2-propenamide', 'HY-15140', 'SMR004702882', 'SW219738-1', 'A12891', 'A906937', 'J-510633', '3-(4-(3-(3-fluorophenyl)-3-oxoprop-1-enyl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide', '(2E)-3-[4-[(1E)-3-(3-Fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl]-N-hydroxy-2-propenamide', '(E)-3-(4-((E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl)-1-methyl-1Hpyrrol-2-yl)-N-hydroxyacrylamide', '(E)-3-{4-[3-(3-Fluoro-phenyl)-3-oxo-propenyl]-1-methyl-1H-pyrrol-2-yl}-N-hydroxy-acrylamide', 'MC1568', 'J3.588.633H', 'N-Hydroxy-3-[1-methyl-4-[3-(3-fluorophenyl)-3-oxo-1-propenyl]-1H-pyrrole-2-yl]propeneamide', '852475-26-4', 'MC1568', '852475-26-4']	314.106671	2.41477	both	mcebio	pluskal_mce_1D1_N2_id
COHIEJLWRGREHV-YRNVUSSQSA-N	COHIEJLWRGREHV	CC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(Br)cc2)SC1=S	CC(C)C(C(=O)O)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S	BH3I-1	['BH3I-1', '300817-68-9', 'CHEMBL241895', '5-[(4-bromophenyl)methylene]-a-(1-methylethyl)-4-oxo-2-thioxo-3-thiazolidineacetic acid', '2-(5-(4-bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-3-methylbutanoic acid', '2-[5-(4-bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]-3-methylbutanoic acid', 'CID 6090108', '2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid', 'Probes1_000048', 'Probes1_000085', 'Probes2_000066', 'Probes2_000362', '(E)-2-(5-(4-bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-3-methylbutanoic acid', 'BDBM50202280', 'MFCD03453544', 'AKOS025295084', 'CS-5730', 'AC-35782', 'AS-55873', 'HY-100383', 'BH3I-1, >=97% (HPLC), powder, yellow', 'C74540', 'J-017769', '2-[5-(4-Bromo-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-3-methyl-butyric acid', 'BHI1; BH 3I1', 'BH3I-1', 'BH3I-1', '300817-68-9']	398.959847	3.704790000000002	negative	mcebio	pluskal_mce_1D1_N2_id
VGXRQCOVGLGFIM-UHFFFAOYSA-N	VGXRQCOVGLGFIM	CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O	CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O	CPI-455	['CPI-455', '1628208-23-0', '6-Isopropyl-7-oxo-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile', 'CPI 455', 'CPI455', '7-oxo-5-phenyl-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile', '7-Oxo-5-Phenyl-6-(Propan-2-Yl)-4,7-Dihydropyrazolo[1,5-A]pyrimidine-3-Carbonitrile', 'CHEMBL4454253', 'SCHEMBL16092249', 'DHXKRMSKXLDZGY-UHFFFAOYSA-N', 'BDBM195608', 'BCP20722', 'EX-A2621', 'MFCD29921343', 'NSC825282', 'AKOS027336169', 'CS-6133', 'NSC-825282', 'AC-36183', 'AS-55937', 'HY-100421', 'F51306', 'Q27455371', 'CPI-455', 'CPI-455', '1628208-23-0']	278.116761	2.8809200000000006	both	mcebio	pluskal_mce_1D1_N2_id
NUPJIGQFXCQJBK-UHFFFAOYSA-N	NUPJIGQFXCQJBK	COCc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1	COCc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1	Imazamox	['Imazamox', '114311-32-9', 'Pulsar', 'Raptor', 'Imazamox [ISO]', '3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-(methoxymethyl)-', 'UG6793ON5F', '2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-(methoxymethyl)-3-pyridinecarboxylic acid', 'DTXSID3034664', 'CHEBI:83742', 'MFCD03427427', '5-(methoxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid', '2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-(methoxymethyl)pyridine-3-carboxylic acid', '2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid', '2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid', '2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-(methoxymethyl)-3-pyridinecarboxylic acid', '3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-(methoxymethyl)-', 'Raptor (herbicide)', '(+-)-Imazamox', 'CL29926;(+/-)-Imazamox', 'HSDB 7013', '221298-64-2', 'UNII-UG6793ON5F', 'AC 299263', 'CL 299263', 'EINECS Annex I Index 613-208-00-7', 'Imazamox 10 microg/mL in Acetonitrile', 'IMAZAMOX [MI]', 'RAPTOR [HSDB]', 'SWEEPER 70DG', '5-Methoxymethyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid', 'CL29926;()-Imazamox', 'SCHEMBL18640', '(+/-)-IMAZAMOX', 'CHEMBL1881028', 'DTXCID1014664', 'SCHEMBL22939437', 'AMY3593', 'NUPJIGQFXCQJBK-UHFFFAOYSA-N', 'GLXC-25871', 'Tox21_301007', 'AKOS015895776', 'AKOS040741871', '( inverted exclamation markA)-Imazamox', 'CL29926', 'CS-5783', 'NCGC00163955-01', 'NCGC00163955-02', 'NCGC00163955-03', 'NCGC00254909-01', 'AS-13848', 'AC-299263', 'CL-299263', 'HY-100427', 'CAS-114311-32-9', 'FT-0631073', 'Imazamox, PESTANAL(R), analytical standard', 'NS00000438', 'C18598', 'F21405', 'A803169', 'J-003080', 'Q17166948', '2-[4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinic acid', '5-Methoxymethyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl) nicotinic acid', '5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid', 'DB-041210', 'CL29926; (±)-Imazamox', 'Imazamox', 'Imazamox', '114311-32-9']	305.137556	1.05317	both	mcebio	pluskal_mce_1D1_N2_id
SPYIETQLOVDJCF-XYOKQWHBSA-N	SPYIETQLOVDJCF	COc1ccc(N2C(=O)C(=Cc3ccc([N+](=O)[O-])s3)SC2=S)cc1	COc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])s3)SC2=S)cc1	CCF642	['CCF642', '346640-08-2', 'CCF-642', '3-(4-Methoxyphenyl)-5-[(5-nitro-2-thienyl)methylene]-2-thioxo-4-thiazolidinone', 'CCF 642', 'AC1LYELL', '(5E)-3-(4-methoxyphenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one', 'SCHEMBL21296192', 'SCHEMBL21296193', '3-(4-Methoxyphenyl)-5-((5-nitrothiophen-2-yl)methylene)-2-thioxothiazolidin-4-one', 'EX-A2022', 'WNA64008', 'AKOS000413547', 'CS-5782', 'AC-35362', 'BS-16924', 'HY-100430', 'D84050', '(5E)-3-(4-methoxyphenyl)-5-[(5-nitrothien-2-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one', 'CCF642', 'CCF642', '346640-08-2']	377.98027	2.7923600000000013	negative	mcebio	pluskal_mce_1D1_N2_id
FNPPHVLYVGMZMZ-XBXARRHUSA-N	FNPPHVLYVGMZMZ	COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)cc1	COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1	Necrosulfonamide	['Necrosulfonamide', '1360614-48-7', '432531-71-0', 'Necrosulfonamid', '(E)-N-(4-(N-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophen-2-yl)acrylamide', '(E/Z)-Necrosulfonamide', '(2E)-N-{4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide', '(E)-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide', 'CHEBI:63770', '(E)-N-[4-[N-(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophene-2-yl)acrylamide', 'N-(4-(N-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophen-2-yl)acrylamide', '(E)-N-(4-(N-(3-Methoxypyrazin-2-yl)sulfamoyl)-phenyl)-3-(5-nitrothiophen-2-yl)acrylamide', 'N-(4-(N-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide', '(E)-Necrosulfonamide', '(E)-N-(4-(N-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide', '(Z)-Necrosulfonamide', 'Necrosulfonamide (NSA)', 'CHEMBL3220918', 'SCHEMBL17509589', 'SCHEMBL17509590', 'DTXSID00364437', 'N-{4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide', 'BCP18373', 'BCP25934', 'MFCD02370191', 's8251', 'AKOS002349391', 'CCG-269351', 'HY-100573A', '(2E)-N-[4-[[(3-Methoxy-2-pyrazinyl)amino]sulfonyl]phenyl]-3-(5-nitro-2-thienyl)-2-propenamide', 'AC-37076', 'BS-17282', 'CS-0081828', 'N1201', 'C72449', 'EN300-124824', 'EN300-23584638', 'Q27132789', 'Z1541759647', '(2Z)-N-{4-[(3-Methoxy-2-pyrazinyl)sulfamoyl]phenyl}-3-(5-nitro-2-thienyl)acrylamide', 'STL429797', 'Necrosulfonamide', 'Necrosulfonamide', '1360614-48-7']	461.046375	1.14064	both	mcebio	pluskal_mce_1D1_N2_id
LINHYWKZVCNAMQ-UHFFFAOYSA-N	LINHYWKZVCNAMQ	Cc1ccccc1C(=O)N1CCc2c1ccc(-c1c(C)sc(NC(=O)Cc3cc4c(cc3)OCO4)n1)c2	Cc1ccccc1C(=O)N1CCc2c1ccc(-c1c(C)sc(NC(=O)Cc3cc4c(cc3)OCO4)n1)c2	ML385	['ML385', '846557-71-9', 'ML-385', '2-(benzo[d][1,3]dioxol-5-yl)-N-(5-methyl-4-(1-(2-methylbenzoyl)indolin-5-yl)thiazol-2-yl)acetamide', '2-Benzo[1,3]dioxol-5-yl-N-{5-methyl-4-[1-(2-methyl-benzoyl)-2,3-dihydro-1H-indol-5-yl]-thiazol-2-yl}-acetamide', 'SMR000173724', '2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide', 'N-[4-[2,3-Dihydro-1-(2-methylbenzoyl)-1H-indol-5-yl]-5-methyl-2-thiazolyl]-1,3-benzodioxole-5-acetamide', '2-(2H-1,3-benzodioxol-5-yl)-N-{5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydro-1H-indol-5-yl]-1,3-thiazol-2-yl}acetamide', 'ML 385', 'MLS000559305', 'MLS003909218', 'CHEMBL1479098', 'SCHEMBL16085609', 'C29H25N3O4S', 'GTPL10154', 'BCP30638', 'EX-A2534', 'WIB55771', 'ML 385; ML38', 'NSC778482', 's8790', 'AKOS000754710', 'compound 2 [PMID: 27552339]', 'CS-6447', 'NSC-778482', 'CID 1383822', 'NCGC00343526-04', 'AC-36117', 'BS-17613', 'ML385, >=98% (HPLC)', 'HY-100523', 'C76699', '2-(2H-1,3-BENZODIOXOL-5-YL)-N-{5-METHYL-4-[1-(2-METHYLBENZOYL)-2,3-DIHYDROINDOL-5-YL]-1,3-THIAZOL-2-YL}ACETAMIDE', 'ML385', 'ML385', '846557-71-9']	511.156577	3.200130000000001	both	mcebio	pluskal_mce_1D1_N2_id
ADFCQWZHKCXPAJ-UHFFFAOYSA-N	ADFCQWZHKCXPAJ	Oc1ccc(C2COc3c(ccc(O)c3)C2)cc1	Oc1ccc(C2COc3c(ccc(O)c3)C2)cc1	3-(4-hydroxyphenyl)chroman-7-ol	"['3-(4-hydroxyphenyl)chroman-7-ol', '94105-90-5', 'Equol', '(+/-)-Equol', '(R,S)-Equol', '66036-38-2', ""7,4'-Homoisoflavane"", ""4',7-Dihydroxyisoflavane"", '(RS)-Equol', '( inverted exclamation markA)-Equol', ""4',7-Isoflavandiol"", '2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-', 'Rac-Equol', 'Equol (racemic)', 'Equol, (+/-)-', '3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol', 'MFCD00016662', '2RZ8A7D0E8', 'CHEMBL1957037', '94105-90-5 (racemic)', '3-(4-Hydroxy-phenyl)-chroman-7-ol', '3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol', '3-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol', ""7,4'-dihydroxyisoflavan"", 'AUS-131', 'UNII-2RZ8A7D0E8', '(plusmn)-Equol', 'EQUOL,(+/-)-(SH)', ""2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-; 7,4'-Homoisoflavane; (+/-)-Equol; NV 07alpha"", 'R,S-Equol', 'Equol (R,S)', '(+/-)Equol', ""4',7-Dihydroxyflavandiol"", '(.+/-.)-Equol', 'SCHEMBL43648', 'SCHEMBL949461', 'DTXSID7058705', '531-95-3 (S-isomer)', 'GTPL12441', 'CHEBI:181441', 'HMS3648G10', 'HMS3651B05', 'BCP31011', 'EX-A1352', ""(+/-) 7,4'-Dihydroxy Isoflavane"", 'BDBM50491171', 'LMPK12080003', 'NSC670882', 's6601', '7-Hydroxy-3-(4-hydroxyphenyl)chroman', 'AKOS015899541', 'CS-6870', 'DS-2344', 'HY-100583A', 'NSC-670882', 'SB17491', 'SB47908', 'SMP2_000187', 'SY020202', '(S)-3-(4-Hydroxy-phenyl)-chroman-7-ol', '(+/-)-Equol, >=99.0% (TLC)', 'E0922', 'FT-0649148', 'FT-0660903', 'FT-0772959', 'NS00004245', 'NS00096462', '(R,S)-Equol; Equol (+/-)-;Equol (racemic)', 'A859575', 'SR-01000946366', 'J-014504', 'SR-01000946366-1', 'BRD-A74907996-001-01-8', 'Q27255516', '(±)-Equol', '3-(4-hydroxyphenyl)chroman-7-ol', '(±)-Equol', '94105-90-5']"	242.094294	1.31985	missing	mcebio	pluskal_mce_1D1_N3_id
UUBHZHZSIKRVIV-KCXSXWJSSA-N	UUBHZHZSIKRVIV	CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC(=O)O	CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C(=O)O	Peretinoin	['Peretinoin', '81485-25-8', '(2E,4E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid', 'Acyclic retinoid', 'NIK-333', 'Peretinoin [INN]', '3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid', '11ALM7A4RV', 'NIK333', 'E-5166', 'Peretinoin (JAN)', '(2E,4E,6E,10E)-3,7,11,15-tetramethyl-2,4,6,10,14-hexadecapentaenoic acid', 'PERETINOIN [JAN]', 'CCRIS 9040', 'E 5166', 'UNII-11ALM7A4RV', 'E5166', '(all-E)-3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid', '2,4,6,10,14-Hexadecapentaenoic acid, 3,7,11,15-tetramethyl-, (all-E)-', 'PERETINOIN [MART.]', 'PERETINOIN [WHO-DD]', 'SCHEMBL431954', 'NIK333NIK333', 'CHEMBL4303228', 'UUBHZHZSIKRVIV-KCXSXWJSSA-N', 'DTXSID801316826', '3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid', '3,7,11,15-tetramethyl-trans-2,4,6,10,14-hexadecapentaenoic acid', 'MFCD01742209', 'NK-333', 'AKOS024463297', 'CS-5529', 'NCGC00522288-01', 'AS-56168', 'HY-100008', 'C76608', 'D06406', 'A857815', 'Q18326479', '4,5-Didehydrogeranylgeranic acid', 'Peretinoin', 'Peretinoin', '81485-25-8']	302.22458	5.9927000000000055	missing	mcebio	pluskal_mce_1D1_N3_id
JDLSRXWHEBFHNC-UHFFFAOYSA-N	JDLSRXWHEBFHNC	CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1	CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1	ufenamate	['ufenamate', '67330-25-0', 'Butyl flufenamate', 'Butyl 2-((3-(trifluoromethyl)phenyl)amino)benzoate', 'Flufenamic acid butyl ester', 'Combec', 'butyl 2-[3-(trifluoromethyl)anilino]benzoate', '8Z7O7C1SLZ', 'Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, butyl ester', 'Flufenamic acid butyl ester;Butyl flufenamate', 'Ufenamatum [Latin]', 'Ufenamato [Spanish]', 'N-(3-Trifluoromethylphenyl)anthranilic Acid Butyl Ester', 'fenazol', 'Ufenamatum', 'Ufenamato', 'Ufenamate [INN:JAN]', 'BENZOIC ACID, 2-((3-(TRIFLUOROMETHYL)PHENYL)AMINO)-, BUTYL ESTER', 'Butyl 2-[[3-(Trifluoromethyl)phenyl]-amino]benzoate (Butyl Flufenamate)', 'Butyl 2-[[3-(Trifluoromethyl)phenyl]amino]benzoate', 'HF 264', 'UNII-8Z7O7C1SLZ', 'BRN 2768727', 'Butylflufenamat', 'Butyl o-((m-(trifluoromethyl)phenyl)amino)benzoate', 'Combec (TN)', 'Ufenamate (JAN/INN)', 'UFENAMATE [INN]', 'UFENAMATE [JAN]', 'N-(alpha,alpha,alpha-Trifluoro-m-tolyl)anthranilic acid butyl ester', 'Anthranilic acid, N-(alpha,alpha,alpha-trifluoro-m-tolyl)-, butyl ester', 'UFENAMATE [MART.]', 'EC 614-050-1', 'UFENAMATE [WHO-DD]', 'SCHEMBL36095', 'Butyl2-((3-(trifluoromethyl)phenyl)amino)benzoate', 'CHEMBL2105605', 'CHEBI:32276', 'Butyl N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilate', 'DTXSID30867269', '2-[[3-(Trifluoromethyl)phenyl]amino]benzoic Acid Butyl Ester', 'BCP20289', 'MFCD00866001', 's5261', 'AKOS015843205', 'CCG-267880', 'CS-5536', 'FLUFENAMIC ACID BUTYL ESTER [MI]', 'AC-22582', 'AS-35175', 'HY-100009', 'B5391', 'ETOFENAMATE IMPURITY B [EP IMPURITY]', 'NS00007942', 'Butyl N-(3-Trifluoromethylphenyl)anthranilate', 'D01823', 'n-Butyl N-(3-trifluoromethylphenyl)anthranilate', 'A835712', 'Butyl 2-[[3-(trifluoromethyl)phenyl]amino]benzoat', 'Q7877498', 'Benzoic acid,2-[[3-(trifluoromethyl)phenyl]amino]-,butyl ester', 'BUTYL N-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)ANTHRANILATE', 'Butyl 2-[[3-(Trifluoromethyl)phenyl]-amino]benzoate; Etofenamate Imp. B (EP); Butyl Flufenamate; Etofenamate Impurity B', 'Flufenamic acid butyl ester; Butyl flufenamate', 'ufenamate', 'Ufenamate', '67330-25-0']	337.128963	4.535260000000004	missing	mcebio	pluskal_mce_1D1_N3_id
PZASAAIJIFDWSB-WMHNCSEASA-N	PZASAAIJIFDWSB	CC(c1cc2c(cc1)ccc(OC1CCC(C(F)(F)F)CC1)c2C(F)(F)F)N1C2CCC1CC(C(=O)O)C2	C[C@H](c1cc2c(cc1)ccc(OC1CCC(C(F)(F)F)CC1)c2C(F)(F)F)N1C2CCC1CC(C(=O)O)C2	Autotaxin modulator 1	['Autotaxin modulator 1', '1548743-69-6', '8-[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid', 'CHEMBL4303662', 'SCHEMBL15559445', 'SCHEMBL16934494', 'AKOS030526585', 'CS-4200', 'HY-12812', 'MS-29994', 'F85169', '8-{(R)-1-[7-(cis-4-trifluoromethyl-cyclohexyloxy)-8-trifluoromethyl-naphthalen-2-yl]-ethyl}-8-aza-bicyclo[3.2.1]octane-3-carboxylic acid', 'Autotaxin modulator 1', 'Autotaxin modulator 1', '1548743-69-6']	543.220813	6.746850000000006	positive	mcebio	pluskal_mce_1D1_N3_id
QSIYTNYMBWYHAA-UHFFFAOYSA-N	QSIYTNYMBWYHAA	CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O	CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O	T16AInh-A01	['T16AInh-A01', '552309-42-9', 'T16Ainh - A01', '2-((5-Ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)-N-(4-(4-methoxyphenyl)thiazol-2-yl)acetamide', '2-[(5-Ethyl-1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)thio]-N-[4-(4-methoxyphenyl)-2-thiazolyl]acetamide', 't16a(inh)-a01', '2-[(5-ethyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide', 't-16ainh-a01', 'Oprea1_393059', 'Oprea1_490830', 'MLS000714464', 'CHEMBL1299863', 'SCHEMBL16504337', 'HMS2696F08', 'CXA30942', 'EX-A4754', 'TMEM16A Inhibitor, T16Ainh-A01', 'AKOS000697276', 'AKOS016023818', 'AKOS027320699', 'SB60412', 'AS-16407', 'SMR000274443', 'T16Ainh-A01, >=95% (HPLC)', 'HY-100612', 'BB 0263143', 'CS-0019784', 'VU0462191-1', 'D94996', 'EN300-127951', 'A899766', 'Z1606818714', '2-(5-ethyl-4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(4-(4-methoxyphenyl)thiazol-2-yl)acetamide', '2-[(5-Ethyl-1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)thio]-N-[4-(4-methoxyphenyl)-2-thiazolyl]-acetamide', '2-[(5-ETHYL-4-HYDROXY-6-METHYLPYRIMIDIN-2-YL)SULFANYL]-N-[4-(4-METHOXYPHENYL)-1,3-THIAZOL-2-YL]ACETAMIDE', '2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide', 'N-[4-(4-Methoxyphenyl)thiazole-2-yl]-2-(4-hydroxy-5-ethyl-6-methylpyrimidine-2-ylthio)acetamide', 'T16AInh-A01', 'T16Ainh-A01', '552309-42-9']	416.097682	2.963040000000001	both	mcebio	pluskal_mce_1D1_N3_id
PWZQFTQMMAIRRM-JFMUQQRKSA-N	PWZQFTQMMAIRRM	CC1(C)C=C(CN2CC(=Cc3ccc(F)cc3)C(=O)C(=Cc3ccc(F)cc3)C2)C(C)(C)N1O	CC1(C)C=C(CN2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)C(C)(C)N1O	HO-3867	['HO-3867', '1172133-28-6', '(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]piperidin-4-one', 'HO 3867', 'SCHEMBL14239709', 'EX-A2319', 'XWB13328', 'HO3867', 's7501', 'AKOS032944998', 'CCG-269393', 'CS-5778', 'AC-35280', 'BS-14430', 'HY-100453', '(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]piperidin-4-one', 'A14264', 'HO-3867', 'HO-3867', '1172133-28-6']	464.227535	5.395480000000005	positive	mcebio	pluskal_mce_1D1_N3_id
LHABRXRGDLASIH-UHFFFAOYSA-N	LHABRXRGDLASIH	O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1	O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1	FIPI	['FIPI', '939055-18-2', 'FIPI free base', '5-Fluoro-2-indolyl deschlorohalopemide', '5-fluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1H-indole-2-carboxamide', '5-Fluoro-N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-1H-indole-2-carboxamide', '5-Fluoro-2-Indolyl des-Chlorohalopemide', 'CHEMBL398567', '939055-18-2 (free base)', 'compound 14 [PMID: 19136975]', 'GTPL8781', 'SCHEMBL10311363', 'DTXSID60587488', 'EX-A780', 'CHEBI:190022', 'BDBM123744', 'HMS3741I21', 'BCP09746', 'MFCD18382115', 's7321', 'AKOS027269819', 'CS-4183', 'FIPI hydrochloride hydrate (FIPI_HCl)', 'NCGC00370807-05', 'AC-35284', 'AS-16533', 'HY-12807', 'FT-0700416', 'F17369', 'Q27076249', '5-Fluoro-N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-1H-indole-2-carboxamide, 14', '5-fluoro-N-{2-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]ethyl}-1H-indole-2-carboxamide', '5-Fluoro-N-{2-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}-1H-indole-2-carboxamide', '5-luoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1H-indole-2-carboxamide', 'A13895', 'N-[2-[4-(2,3-Dihydro-2-oxo-1H-benzoimidazole-1-yl)piperidino]ethyl]-5-fluoro-1H-indole-2-carboxamide', 'FIPI', 'FIPI', '939055-18-2']	421.191403	3.005240000000001	both	mcebio	pluskal_mce_1D1_N3_id
GSRTWXVBHGOUBU-UHFFFAOYSA-N	GSRTWXVBHGOUBU	O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12	O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12	SCR7 pyrazine	['SCR7 pyrazine', '14892-97-8', '6,7-diphenyl-2-sulfanylidene-1H-pteridin-4-one', 'SCR7Pyrazine', '6,7-diphenyl-2-sulfanylpteridin-4-ol', '2,3-Dihydro-6,7-diphenyl-2-thioxo-4(1H)-pteridinone', '6,7-diphenyl-2-thioxo-2,3-dihydropteridin-4(1H)-one', 'Oprea1_571617', 'SCR 7 pyrazine', 'SCHEMBL20798351', 'DTXSID90443563', 'BCP15222', 'MFCD02167478', 's7742', 'SCR7 pyrazine, >=98% (HPLC)', 'AKOS025404699', 'AKOS037653032', 'CCG-267832', 'GM-0028', 'HY-107845', '6,7-diphenyl-2-sulfanyl-3H-pteridin-4-one', 'C3577', 'CS-0030726', 'C72835', 'Z3244609139', 'J3.615.179J', '2-Thioxo-6,7-diphenyl-1,2-dihydropteridine-4(3H)-one', 'SCR7 pyrazine', 'SCR7 pyrazine', '14892-97-8']	332.073182	3.421120000000002	both	mcebio	pluskal_mce_1D1_N3_id
MVGWUTBTXDYMND-QGZVFWFLSA-N	MVGWUTBTXDYMND	O=C(O)CC1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1	O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1	Etrasimod	['Etrasimod', '1206123-37-6', 'APD334', 'APD-334', 'Etrasimod [USAN]', 'Etrasimod(APD334)', '(R)-2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid', '6WH8495MMH', 'APD-334(FREE ACID)', 'CHEMBL3358920', 'Etrasimod (USAN)', '1206123-37-6 (free base)', '(R)-2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl) acetic acid', '[(3R)-7-{[4-Cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid', '2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid', 'etrasimodum', 'ETRASIMOD [INN]', 'ETRASIMOD [WHO-DD]', 'UNII-6WH8495MMH', 'APD334APD334', 'GTPL9331', 'SCHEMBL1919311', 'APD 334', 'CHEBI:229230', 'MVGWUTBTXDYMND-QGZVFWFLSA-N', 'BCP19558', 'EX-A1633', 'BDBM50041691', 'AKOS032944972', 'APD334-003', 'compound 4 [PMID: 25516790]', 'CS-6181', 'DB14766', 'AC-35444', 'HY-12789', 'MS-28349', 'D10930', 'Q27265630', '(R)-2-(7-(4-cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid', 'CYCLOPENT(B)INDOLE-3-ACETIC ACID, 7-((4-CYCLOPENTYL-3-(TRIFLUOROMETHYL)PHENYL)METHOXY)-1,2,3,4-TETRAHYDRO-, (3R)-', 'Etrasimod', 'Etrasimod', '1206123-37-6']	457.186478	5.763420000000005	positive	mcebio	pluskal_mce_1D1_N3_id
RSAQARAFWMUYLL-UHFFFAOYSA-N	RSAQARAFWMUYLL	Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2	Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2	41276-02-2	['41276-02-2', 'TIC 10', 'TIC-10', 'TIC10', '7-Benzyl-10-(2-methylbenzyl)-2,3,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(10H)-one', 'TIC-10 Isomer', 'NSC350625', '41276-02-2 (TIC10 isomer)', '7-benzyl-10-(2-methylbenzyl)-2,6,7,8,9,10-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(3H)-one', 'TIC10isomer', 'ONC201 isomer', 'NCIStruc1_001799', 'NCIStruc2_001940', '2,6,7,8,9,10-Hexahydro-10-[(2-methylphenyl)methyl]-7-(phenylmethyl)-imidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(3H)-one', 'CHEMBL1488771', 'SCHEMBL13559495', 'DTXSID30319793', 'HMS3653M07', 'BCP20950', 'CCG-37418', 'MFCD25976764', 'NCGC00014802', 'NCI350625', 's7127', 'AKOS027276446', 'CS-1738', 'NCGC00014802-02', 'NCGC00014802-05', 'NCGC00097903-01', 'AC-32687', 'AS-74671', 'HY-15615', 'NCI60_003126', 'FT-0698402', 'SW219835-1', 'A899672', '11-BENZYL-2-[(2-METHYLPHENYL)METHYL]-2,4,7,11-TETRAAZATRICYCLO[7.4.0.0(3),?]TRIDECA-1(9),3-DIEN-8-ONE', '11-Benzyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3-dien-8-one', '1616632-77-9', 'ONC-201', '41276-02-2', 'TIC10', '1616632-77-9']	386.210661	3.004690000000002	positive	mcebio	pluskal_mce_1D1_N3_id
ZGZAPRVKIAFOPL-UHFFFAOYSA-N	ZGZAPRVKIAFOPL	CCN(CCCCO)C(C)Cc1ccc(OC)cc1	CCN(CCCCO)C(C)Cc1ccc(OC)cc1	Mebeverine alcohol	['Mebeverine alcohol', '14367-47-6', 'Mebeverine metabolite Mebeverine alcohol', '2UK92XY6H9', '4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-ol', 'BRN 2735398', '4-(Ethyl(1-(4-methoxyphenyl)propan-2-yl)amino)butan-1-ol', '4-{ETHYL[1-(4-METHOXYPHENYL)PROPAN-2-YL]AMINO}BUTAN-1-OL', '4-(N-Ethyl-N-(4-methoxy-alpha-methylphenethyl)amino)-1-butanol', 'N-Ethyl-N-(4-hydroxybutyl)-4-methoxy-alpha-methylphenethylamine', 'Phenethylamine, N-ethyl-N-(4-hydroxybutyl)-4-methoxy-alpha-methyl-', 'UNII-2UK92XY6H9', 'DTXSID60931982', 'EX-A4578', 'MebeverinemetaboliteMebeverinealcohol', 'MFCD01656164', '1-BUTANOL, 4-(N-ETHYL-N-(4-METHOXY-alpha-METHYLPHENETHYL)AMINO)-', 'AKOS030239782', 'BS-15122', 'HY-12770', 'FT-0670960', 'D83661', 'J-007855', 'MEBEVERINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]', '1-BUTANOL, 4-(ETHYL(2-(4-METHOXYPHENYL)-1-METHYLETHYL)AMINO)-', '4-(ETHYL((2RS)-1-(4-METHOXYPHENYL)PROPAN-2-YL)AMINO)BUTAN-1-OL', '4-(ETHYL(2-(4-METHOXYPHENYL)-1-METHYLETHYL)AMINO)-1-BUTANOL', 'Mebeverine alcohol', 'Mebeverine alcohol', '14367-47-6']	265.204179	2.20348	positive	mcebio	pluskal_mce_1D1_N4_id
DLFCEZOMHBPDGI-UHFFFAOYSA-N	DLFCEZOMHBPDGI	Cc1ccc(S(=O)(=O)Cc2c(C)oc(-c3ccc(C(=O)NCc4cnccc4)cc3)n2)cc1	Cc1ccc(S(=O)(=O)Cc2c(C)oc(-c3ccc(C(=O)NCc4cnccc4)cc3)n2)cc1	STF-118804	['STF-118804', '894187-61-2', 'STF 118804', '4-(5-Methyl-4-(tosylmethyl)oxazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide', '4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide', 'STF118804', '4-{5-methyl-4-[(4-methylbenzenesulfonyl)methyl]-1,3-oxazol-2-yl}-N-[(pyridin-3-yl)methyl]benzamide', '4-(5-Methyl-4-{[(4-methylphenyl)sulfonyl]methyl}-1,3-oxazol-2-yl)-N-(3-pyridinylmethyl)benzamide', 'DLFCEZOMHBPDGI-UHFFFAOYSA-N', 'CHEMBL4303625', 'SCHEMBL12468873', 'EX-A666', 'HMS3653C12', 'BCP09741', 'MFCD14918065', 'NSC832262', 's7316', 'AKOS001906141', 'CCG-269355', 'CS-4184', 'NSC-832262', 'NCGC00351609-08', 'NCGC00351609-09', 'AC-32881', 'AS-16511', 'HY-12808', 'FT-0700399', 'SW219872-1', 'STF-118804, >=98% (HPLC)', 'J-690382', 'BRD-K39171998-001-02-9', '4-[5-Methyl-4-[[(4-methylphenyl)sulfonyl]methyl]-2-oxazolyl]-N-(3-pyridinylmethyl)benzamide', 'Benzamide, 4-[5-methyl-4-[[(4-methylphenyl)sulfonyl]methyl]-2-oxazolyl]-N-(3-pyridinylmethyl)-', 'A14072', '4-(5-methyl-4-{[(4-methylphenyl)sulfonyl]methyl}-1,3-oxazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide', 'STF-118804', 'STF-118804', '894187-61-2']	461.140927	3.495760000000001	missing	mcebio	pluskal_mce_1D1_N4_id
UEADAWQSJOWXBK-UHFFFAOYSA-N	UEADAWQSJOWXBK	O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1	O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1	895158-95-9	"['895158-95-9', 'SC144', ""N'-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)pyrazine-2-carbohydrazidE"", 'SC 144', 'SC-144', 'NSC711679', 'CHEMBL225542', 'SCHEMBL1056733', 'HMS3653I07', 'BCP07574', 'MFCD25976763', 's7124', 'AKOS027288961', 'CCG-267725', 'CS-4440', 'NSC-711679', 'SB19792', 'NCGC00386287-06', 'HY-15614', 'SW219825-1', 'D83154', 'DB-125843', 'J3.553.335D', ""N'-(7-Fluoropyrrolo[1,2-a]quinoxaline-4-yl)pyrazine-2-carbohydrazide"", '895158-95-9', 'SC144', '895158-95-9']"	322.097837	1.0955499999999998	missing	mcebio	pluskal_mce_1D1_N4_id
HZSOKHVVANONPV-UHFFFAOYSA-N	HZSOKHVVANONPV	c1ccc(Cn2nnc3c2ncnc3Sc2nc3ccccc3o2)cc1	c1ccc(Cn2nnc3c2ncnc3Sc2nc3ccccc3o2)cc1	VAS2870	['VAS2870', '722456-31-7', 'VAS 2870', 'VAS-2870', '1,3-benzoxazol-2-yl 3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl sulfide', '2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole', 'BN6QHA4JW4', '2-((3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)benzo[d]oxazole', '7-(2-Benzoxazolylthio)-3-(phenylmethyl)-3H-1,2,3-triazolo[4,5-d]pyrimidine', '3H-1,2,3-Triazolo(4,5-d)pyrimidine, 7-(2-benzoxazolylthio)-3-(phenylmethyl)-', '3H-1,2,3-Triazolo[4,5-d]pyrimidine, 7-(2-benzoxazolylthio)-3-(phenylmethyl)-', '7-(2-Benzoxazolylthio)-3-(phenylmethyl)-3H-1,2,3-triazolo(4,5-d)pyrimidine', 'UNII-BN6QHA4JW4', 'C18H12N6OS', 'SCHEMBL2027831', 'CHEMBL4210329', 'NOX Inhibitor III, VAS2870', 'HMS3872I13', 'BCP29113', 'EX-A3816', 'XDB45631', 'NSC778780', 's6656', 'AKOS030621525', 'NSC-778780', 'AC-36874', 'BS-17472', 'HY-12804', 'VAS2870, >=97% (HPLC)', 'CS-0012525', 'C76302', 'AO-476/43380390', 'VAS2870', 'VAS2870', '722456-31-7']	360.07933	2.43443	positive	mcebio	pluskal_mce_1D1_N4_id
DCYBPMFXJCWXNB-JWIUVKOKSA-N	DCYBPMFXJCWXNB	N#CC1C(O)C(CO)OC1n1ccc(N)nc1=O	N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	CNDAC	"['CNDAC', '135598-68-4', 'TAS-109', 'Radgocitabine', '(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile', 'TAS 109', '00M634HD2V', ""2'-cyano-2'-deoxy-1-(beta-D-arabinofuranosyl)cytosine"", '(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-carbonitrile', 'UNII-00M634HD2V', 'Radgocitabine [WHO-DD]', 'RADGOCITABINE [INN]', 'CHEMBL337450', 'SCHEMBL1006241', 'DTXSID30159474', 'CHEBI:145435', 'DFP10917', 'EX-A1611', 'HY-16445A', '4-Amino-L-(2-cyano-2-deoxy-beta-D-arabinofuranosyl)- 2(1H)-pyrimidinone', 'AKOS030573293', 'CS-6837', 'DB11667', 'NS00069241', 'A857813', '1-(2-deoxy-2-cyano-beta-D-arabinofuranosyl)cytosine', 'Q27231358', '1-(2-c-cyano-2-deoxy-beta-d-arabino-pentofuranosyl) cytosine', ""2'-C-cyano-2'-deoxy-1-beta-D-arabino-pentofuranosyl-cytosine"", ""2'-CYANO-2'-DEOXY-1-(.BETA.-D-ARABINOFURANOSYL)CYTOSINE"", '4-amino-1-(2-cyano-2-deoxy-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one', '2(1H)-PYRIMIDINONE, 4-AMINO-1-(2-CYANO-2-DEOXY-.BETA.-D-ARABINOFURANOSYL)-', '4-AMINO-L-(2-CYANO-2-DEOXY-.BETA.-D-ARABINOFURANOSYL)- 2(1H)-PYRIMIDINONE', '(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-3-carbonitrile', '134665-72-8', 'CNDAC (hydrochloride)', 'CNDAC HCl salt', 'CNDAC HCl', ""2'-Cyano-2'-deoxyarabinofuranosylcytosine"", 'VSS4ZDZ2IE', '(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile;hydrochloride', 'CNDAC hydrochloride', ""2'-Cyano-2'deoxy-1-beta-D-arabinofuranosylcytosine"", 'UNII-VSS4ZDZ2IE', ""2/'-Cyano-2/'-deoxyarabinofuranosylcytosine"", 'CNDAC MONOHYDROCHLORIDE', 'TAS-109 HYDROCHLORIDE', 'CHEMBL1204346', 'DTXSID30158861', 'RADGOCITABINE HYDROCHLORIDE', 'EX-A1682', 'HY-16445B', '4-Amino-1-(2-cyano-2-deoxy-beta-D-arabinofuranosyl)-2(1H)-pyrimidinone monohydrochloride', 'MS-24125', 'CS-0022139', ""2'-CYANO-2'-DEOXY-1-(.BETA.-D-ARABINOFURANOSYL)CYTOSINE MONOHYDROCHLORIDE"", '2(1H)-PYRIMIDINONE, 4-AMINO-1-(2-CYANO-2-DEOXY-.BETA.-D-ARABINOFURANOSYL)-, MONOHYDROCHLORIDE', '2(1H)-Pyrimidinone, 4-amino-1-(2-cyano-2-deoxy-beta-D-arabinofuranosyl)-, monohydrochloride', 'CNDAC', 'CNDAC (hydrochloride)', '134665-72-8']"	252.085855	-1.2648400000000002	both	mcebio	pluskal_mce_1D1_N4_id
HUASEDVYRABWCV-NDEPHWFRSA-N	HUASEDVYRABWCV	CCOC(=O)N1CCN(C(=O)C(Cc2cc(C(N)=NO)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1	CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1	Upamostat	"['Upamostat', '590368-25-5', 'WX-671/Mesupron', 'WX-671', 'Ethyl (S)-4-(3-(3-(N-hydroxycarbamimidoyl)phenyl)-2-((2,4,6-triisopropylphenyl)sulfonamido)propanoyl)piperazine-1-carboxylate', ""ethyl 4-[(2S)-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate"", 'WX-671;Mesupron', 'EX-A6389', 'BDBM50459074', 'AKOS040740494', 'HY-16511', 'MS-30848', 'CS-0006372', 'Z3294898970', 'Upamostat', 'Upamostat', '590368-25-5']"	629.324705	3.960040000000004	both	mcebio	pluskal_mce_1D1_N4_id
SSOUOSCZTLFAPR-BRXYURPTSA-N	SSOUOSCZTLFAPR	C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C(=C(O)O)C(=N3)C(CC(=O)NC(CC(=O)O)C(=O)O)=C3NC(=C2)C(C)C3CCC(=O)O)C(CC)=C1C	C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C(=C(O)O)C(=N3)C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)=C3NC(=C2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C	220201-34-3	['220201-34-3', 'Talaporfin (sodium)', 'HY-16477', 'ME2906; Mono-L-aspartyl chlorin e6; NPe6', '220201-34-3', 'Talaporfin (sodium)', '220201-34-3']	711.290428	5.254700000000003	both	mcebio	pluskal_mce_1D1_N4_id
YTRNLFYTHYWDAU-KDOFPFPSSA-N	YTRNLFYTHYWDAU	O=C(O)CC1(O)CC(CCCCCCc2c(Cl)cc(Cl)cc2)OC1=O	O=C(O)C[C@@]1(O)C[C@@H](CCCCCCc2c(Cl)cc(Cl)cc2)OC1=O	154566-12-8	['154566-12-8', 'SB 204990', 'SB-204990', '(3R,5S)-rel-5-[6-(2,4-Dichlorophenyl)hexyl]tetrahydro-3-hydroxy-2-oxo-3-furanaceticacid', '2-[(3S,5R)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid', 'CHEMBL121446', 'SCHEMBL15320468', 'EX-A6876', 'EX-A6877', 'AKOS024458437', '+-(3R*,5S*)-3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid', 'HY-16450', 'MS-26461', 'CS-0006344', '(+)SB-204990', '(-)SB-204990', '(3R,5S)-rel-5-[6-(2,4-Dichlorophenyl)hexyl]tetrahydro-3-hydroxy-2-oxo-3-furanacetic acid', '154566-55-9', '154566-58-2', '3-Furanacetic acid, 5-(6-(2,4-dichlorophenyl)hexyl)tetrahydro-3-hydroxy-2-oxo-, trans-(+-)-', '154566-12-8', 'SB 204990', '154566-12-8']	388.084429	3.9529900000000033	negative	mcebio	pluskal_mce_1D1_N4_id
LXENKEWVEVKKGV-BQYQJAHWSA-N	LXENKEWVEVKKGV	COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1	Briciclib	['Briciclib', '865783-99-9', 'ON-014185', 'Briciclib (ON-013105)', 'ON 014185', 'Briciclib (ON-014185)', '865783-99-9 (free acid)', '(E)-2-Methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)phenyl dihydrogen phosphate', 'WG93X96336', 'Phenol, 2-methoxy-5-[[[(1E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]-, 1-(dihydrogen phosphate)', 'Phenol, 2-methoxy-5-((((1E)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl)-, 1-(dihydrogen phosphate)', 'Briciclib [USAN:INN]', 'ON-013105', 'UNII-WG93X96336', 'Briciclib [USAN]', 'BRICICLIB [INN]', 'Briciclib (USAN/INN)', 'BRICICLIB [WHO-DD]', 'Briciclib; ON 014185', 'SCHEMBL1634579', 'SCHEMBL1634581', 'CHEMBL1206245', 'LXENKEWVEVKKGV-BQYQJAHWSA-N', 'AMY42169', 'BCP17292', 'EX-A2492', 'MFCD22665751', 's6533', 'AKOS027439966', 'CS-5589', 'DB12004', 'AC-36098', 'HY-16366', 'ON014185', 'Briciclib(ON 013105,ON 014185)', 'Briciclib(ON 013105,ON 014185)?', 'NS00071861', 'D10614', 'Q27292622', '(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenoxy)phosphonic acid', '(e)-5-((2,4,6-trimethoxystyrylsulfonyl)methyl)-2-methoxyphenyl dihydrogen phosphate', 'ON013105; ON-013105; ON 013105;ON-014185;ON 014185;ON014185', '(E)-5-(((2,4,6-TRIMETHOXYSTYRYL)SULFONYL)METHYL)-2-METHOXYPHENYL DIHYDROGEN PHOSPHATE', '[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] dihydrogen phosphate', '2-Methoxy-5-(((2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl)phenyl dihydrogen phosphate', 'Phenol, 2-Methoxy-5-[[[(1E)-2-(2,4,6-triMethoxyphenyl)ethenyl]sulfonyl] Methyl]-, 1-(dihydrogen phosphate)', 'Phenol,2-methoxy-5-[[[(1E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]-,1-(dihydrogen phosphate)', 'Briciclib', 'Briciclib', '865783-99-9']	474.074955	0.3567299999999996	both	mcebio	pluskal_mce_1D1_N4_id
XQLWNAFCTODIRK-UHFFFAOYSA-N	XQLWNAFCTODIRK	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1	Gallopamil	['Gallopamil', '16662-47-8', 'methoxyverapamil', '5-((3,4-Dimethoxyphenethyl)(methyl)amino)-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile', 'Galopamilo', 'Galopamilo [INN-Spanish]', 'Gallopamillum [INN-Latin]', 'D 600', 'D600', '(+/-)-Methoxyverapamil', '5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile', '39WPC8JHR8', 'CHEBI:34772', '(+/-)-Methoxyverapamil hydrochloride', 'Gallopamil (INN)', 'Methoxyverapamil hydrochloride', 'GALLOPAMIL [INN]', '5-((3,4-Dimethoxyphenethyl)methylamino)-2-isopropyl-2-(3,4,5-trimethoxyphenyl)valeronitrile', '5-[(3,4-Dimethoxyphenethyl)methylamino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)valeronitrile', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4,5-trimethoxy-alpha-(1-methylethyl)-', 'Benzeneacetonitrile, alpha-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4,5-trimethoxy-alpha-(1-methylethyl)-', 'Gallopamillum', 'Gallopamil [INN:BAN]', 'C28H40N2O5', 'NCGC00015686-05', 'UNII-39WPC8JHR8', 'GALLOPAMIL [MI]', 'GALLOPAMIL [WHO-DD]', 'Lopac0_000778', 'SCHEMBL49428', 'BSPBio_001383', 'KBioGR_000103', 'KBioSS_000103', 'CHEMBL51149', 'DTXSID5045172', 'BDBM82061', 'KBio2_000103', 'KBio2_002671', 'KBio2_005239', 'KBio3_000205', 'KBio3_000206', 'XQLWNAFCTODIRK-UHFFFAOYSA-N', 'Bio1_000389', 'Bio1_000878', 'Bio1_001367', 'Bio2_000103', 'Bio2_000583', 'HMS1791F05', 'HMS1989F05', 'METHOXYVERAPAMILHYDROCHLORIDE', 'HSCI1_000351', 'PDSP1_001085', 'PDSP2_001069', 'AKOS015914091', 'CAS_119442', 'CCG-204863', 'DB12923', 'NSC_119442', 'SDCCGSBI-0050756.P002', 'IDI1_033853', 'NCGC00015686-03', 'NCGC00015686-04', 'NCGC00015686-06', 'NCGC00015686-07', 'NCGC00015686-09', 'NCGC00015686-10', 'NCGC00015686-13', 'NCGC00089760-02', 'NCGC00089760-03', 'NCGC00089760-04', 'NCGC00089760-05', 'HY-14276', 'CS-0002968', 'NS00007539', 'D08009', 'Q412127', 'BRD-A52922642-001-02-9', 'BRD-A52922642-003-01-7', '.ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4,5-TRIMETHOXY-.ALPHA.-(1-METHYLETHYL)BENZENEACETONITRILE', '.ALPHA.-ISOPROPYL-.ALPHA.-((N-METHYL-N-HOMOVERATRYL)-.GAMMA.-AMINOPROPYL)-3,4,5-TRIMETHOXYPHENYLACETONITRILE', '5-[[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile #', '5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile', '16662-46-7', 'Gallopamil (hydrochloride)', 'GALLOPAMIL HYDROCHLORIDE', 'Procorum', 'Gallopamil HCl', '5-((3,4-Dimethoxyphenethyl)(methyl)amino)-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile hydrochloride', 'VT4VR32A0T', 'MLS000069359', 'Methoxyverapamil (hydrochloride)', 'DTXSID2047858', 'NSC-274966', 'SMR000058477', '[3-cyano-3-(3,4,5-trimethoxyphenyl)hex-6-yl]-(5,6-dimethoxyphenethyl)methylammonium chloride', '5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride', '5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydron;chloride', 'Gallopamil hydrochloride (JAN)', 'DTXCID6027844', 'GALLOPAMIL HYDROCHLORIDE [JAN]', '(3-Cyano-3-(3,4,5-trimethoxyphenyl)hex-6-yl)-(5,6-dimethoxyphenethyl)methylammonium chloride', '5-((3,4-Dimethoxyphenethyl)(methyl)amino)-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile HCl', 'CAS-16662-46-7', 'D 600 Hydrochloride', 'EINECS 240-704-7', 'UNII-VT4VR32A0T', 'NSC 274966', 'D600; Gallopamil', 'Opera_ID_1611', 'D-600 HYDROCHLORIDE', '(+/-)-Methoxyverapamil HCl', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4,5-trimethoxy-alpha-(1-methylethyl)-, monohydrochloride', 'SCHEMBL194931', 'CHEMBL1256940', '(?)-Methoxyverapamil hydrochloride', '(y)-Methoxyverapamil hydrochloride', 'Tox21_110196', 'Tox21_500778', 'GALLOPAMIL HYDROCHLORIDE [MI]', 'HY-14276A', 'MFCD00058000', 'NSC274966', 'AKOS015994622', 'Tox21_110196_1', 'CCG-222082', 'HS-0066', 'LP00778', 'GALLOPAMIL HYDROCHLORIDE [MART.]', 'GALLOPAMIL HYDROCHLORIDE [WHO-DD]', 'NCGC00015686-11', 'NCGC00094115-01', 'NCGC00261463-01', 'LU-30029', 'CS-0109891', 'EU-0100778', 'FT-0727258', 'FT-0772263', '(+/-)-Methoxyverapamil hydrochloride, >=98%', 'D01969', 'I11594', 'M 5644', 'SR-01000000018', 'J-010303', 'SR-01000000018-2', 'Q27095539', '( inverted question mark)-Methoxyverapamil hydrochloride', '(+/-)-alpha-[3-[(2-(3,4-Dimethoxyphenyl)ethyl)methylamino]propyl]-3,4,5-trimethoxy-alpha-(1-methylethyl)benzeneacetonitrile hydrochloride', '.ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4,5-TRIMETHOXY-.ALPHA.-(1-METHYLETHYL)BENZENEACETONITRILE HYDROCHLORIDE', '.ALPHA.-ISOPROPYL-.ALPHA.-((N-METHYL-N-HOMOVERATRYL)-.GAMMA.-AMINOPROPYL)-3,4,5-TRIMETHOXYPHENYLACETONITRILE HYDROCHLORIDE', '5-(3,4-DIMETHOXYPHENETHYL) METHYLAMINO-2-ISOPROPYL-2-(3,4,5-TRIMETHOXYPHENYL)-VALERONITRILE HYDROCHLORIDE', 'Gallopamil', 'Gallopamil (hydrochloride)', '16662-46-7']	484.293722	2.6802100000000006	positive	mcebio	pluskal_mce_1D1_N4_id
CLPFFLWZZBQMAO-UHFFFAOYSA-N	CLPFFLWZZBQMAO	N#Cc1ccc(C2CCCc3cncn32)cc1	N#Cc1ccc(C2CCCc3cncn32)cc1	FADROZOLE	['FADROZOLE', '102676-47-1', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile', 'CGS-16949A', 'Fadrozole [INN]', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-', 'CHEMBL9298', 'FAD 286A', 'Fadrozole (INN)', 'H3988M64PU', '4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-', 'Fadrozolum', 'Fadrozol', 'Fadrozol [INN-Spanish]', 'Fadrozolum [INN-Latin]', '4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile', 'UNII-H3988M64PU', 'CCRIS 8823', 'di-n-hexylfumarate', 'FAD 286', 'FADRAZOLE', '5-p-cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', 'FADROZOLE [MI]', 'FADROZOLE [WHO-DD]', 'SCHEMBL25491', 'MLS006010399', 'BDBM8611', 'GTPL8311', 'DTXSID5034141', 'CHEBI:94355', 'CLPFFLWZZBQMAO-UHFFFAOYSA-N', 'CEA67647', 'CGS 16949 A', 'EX-A2624', 'Benzonitrile,4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-', 'HY-14247A', 'MFCD02313480', 's9519', 'AKOS015904403', 'CS-7759', 'NCGC00390223-01', 'AC-35856', 'AS-76077', 'SMR004701403', 'FT-0715568', 'NS00008735', 'A23588', 'D07940', 'EN300-114143', 'W18624', 'SR-01000945263', 'J-513579', 'Q5429279', 'SR-01000945263-1', 'BRD-A25619068-003-01-8', 'Z1430598234', '5-(4-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]-pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazol[1,5-a]pyridine', '5-(p-cyanophenyl)5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '(+)-5-(p-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '4-(5,6,7,8-tetrahydroimidazo[5,1-f]pyridin-5-yl)benzonitrile', '(+/-)-P-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)BENZONITRILE', 'BENZONITRILE, 4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)-, (+/-)-', 'R-FADROZOLE', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-Benzonitrile', 'CGS 16949A (free base); (Rac)-FAD286', 'FADROZOLE', 'Fadrozole', '102676-47-1']	223.110947	2.516350000000001	positive	mcebio	pluskal_mce_1D1_N5_id
KVJXBPDAXMEYOA-CXANFOAXSA-N	KVJXBPDAXMEYOA	CC12CCC3C(CCC45OC4C(O)=C(C#N)CC35C)C1CCC2O	C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O	Trilostane	['Trilostane', '13647-35-3', 'Modrenal', 'Vetoryl', 'Desopan', 'Modrastane', 'Trilostano', 'Trilostanum', 'Win-24540', 'WIN 24,540', 'CHEBI:32260', 'UNII-L0FPV48Q5R', 'L0FPV48Q5R', 'Win 24540', 'DTXSID9023706', 'EINECS 237-133-0', 'Trilostanum [INN-Latin]', 'WIN 24450', 'Trilostano [INN-Spanish]', 'NSC-758904', 'Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4alpha,5alpha,17beta)-', 'DTXCID103706', '4alpha,5-Epoxy-3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile', 'MFCD00199295', 'NSC 758904', 'Trilostanum (INN-Latin)', '3,17beta-dihydroxy-4alpha,5-epoxy-5alpha-androst-2-ene-2-carbonitrile', '4-alpha,5-Epoxy-3,17-dihydroxy-5-alpha-androst-2-ene-2-carbonitrile', 'Trilostano (INN-Spanish)', '(4alpha,5alpha,17beta)-3,17-dihydroxy-4,5-epoxyandrost-2-ene-2-carbonitrile', '4-alpha-5-Epoxy-17-beta-hydroxy-3-oxo-5-alpha-androstane-2-alpha-carbonitrile', 'TRILOSTANE (MART.)', 'TRILOSTANE [MART.]', '(2-alpha,4-alpha,5-alpha,17-beta)-4,5-Epoxy-17-hydroxy-3-oxoandrostane-2-carbonitrile', 'Androstane-2-carbonitrile, 4,5-epoxy-17-hydroxy-3-oxo-, (2-alpha,4-alpha,5-alpha,17-beta)-', '(1aR,4aR,4bS,6aS,7S,9aS,9bS,11aS)-2,7-dihydroxy-4a,6a-dimethyl-1a,4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11-tetradecahydrocyclopenta[7,8]phenanthro[1,10a-b]oxirene-3-carbonitrile', '(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-4-ene-4-carbonitrile', '5-alpha-ANDROSTANE-2-alpha-CARBONITRILE, 4-alpha,5-EPOXY-17-beta-HYDROXY-3-OXO-', 'Modrenal (TN)', '(1aR,4aR,4bS,6aS,7S,9aS,9bS,11aS)-2,7-dihydroxy-4a,6a-dimethyl-1a,4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11-tetradecahydrocyclopenta[7,8]phenanthro[1,10a-b]oxirene-3-carbonitrile.', '(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile', 'Desopan (TN)', 'CAS-13647-35-3', 'Trilostane (JAN/USAN)', 'Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4.alpha.,5.alpha.,17.beta.)-', 'Trilostane [USAN:INN:BAN:JAN]', 'NCGC00274061-01', 'VETORYL CAPSULES', 'TRILOSTANE [MI]', 'TRILOSTANE [INN]', 'TRILOSTANE [JAN]', 'TRILOSTANE [USAN]', 'TRILOSTANE [VANDF]', 'Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4a,5a,17b)-', 'SCHEMBL7517', 'TRILOSTANE [WHO-DD]', 'GTPL6850', 'TRILOSTANE [GREEN BOOK]', 'CHEMBL1200907', 'TRILOSTANE [ORANGE BOOK]', 'Trilostane, >=98% (HPLC)', '4alpha,5-epoxy-17beta-hydroxy-3-oxoandrostane-2-carbonitrile', 'HMS3884A15', 'BCP04132', 'Tox21_112454', 'Tox21_302406', 'AC-927', 'BDBM50247882', 's1404', 'AKOS015964043', 'AKOS032947221', 'Tox21_112454_1', 'CCG-267803', 'CS-1707', 'DB01108', 'KS-1414', 'NCGC00255201-01', 'HY-14281', 'BCP0726000098', 'NS00018304', 'D01180', 'EN300-122374', 'AB01274788-01', 'AB01274788_02', 'A886681', 'Q907313', 'Q-201884', 'Z1541759903', '2Alpha-cyano-4alpha,5alpha-epoxyandrostan-17beta-ol-3-one', 'Trilostane; 13647-35-3; Vetoryl; Modrenal; Modrastane', '(4a,5a,17b)-3,17-Dihydroxy-4,5-epoxyandrost-2-ene-2-carbonitrile', '(4Alpha,5alpha,17beta)-4,5-epoxy-3,17-dihydroxyandrost-2-ene-2-carbonitrile', 'Trilostane', 'Trilostane', '13647-35-3']	329.199094	3.466880000000002	negative	mcebio	pluskal_mce_1D1_N5_id
LBEJYFVJIPQSNX-UHFFFAOYSA-N	LBEJYFVJIPQSNX	CN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1	CN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1	MRX-2843	['MRX-2843', '1429882-07-4', 'UNC-2371A', '2MT30EHI63', 'UNII-2MT30EHI63', 'CHEMBL3326007', 'Cyclohexanol, 4-(2-((2-cyclopropylethyl)amino)-5-(4-((4-methyl-1-piperazinyl)methyl)phenyl)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-, trans-', 'trans-4-(2-((2-Cyclopropylethyl)amino)-5-(4-((4-methyl-1-piperazinyl)methyl)phenyl)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)cyclohexanol', '(1r,4r)-4-(2-((2-cyclopropylethyl)amino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol', '(1r,4r)-4-{2-[(2-cyclopropylethyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-7-yl}cyclohexan-1-ol', 'trans-4-(2-((2-Cyclopropylethyl)amino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol', 'UNC2371A', 'SCHEMBL14854108', 'SCHEMBL17175579', 'SCHEMBL24336624', 'UNC2371UNC2371', 'BDBM350861', 'BCP30180', 'EX-A6657', 'BDBM50055490', 'MFCD28502224', 's6839', 'AKOS030627745', 'CS-8117', 'SB17283', 'MRX-2843 (UNC2371)', '4-[2-(2-cyclopropylethylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol', 'AS-35252', 'HY-101549', 'MRX-2843; (UNC-2371A)', 'US9795606, B20', 'UNC2371;UNC-2371;UNC 2371;MRX 2843 ;MRX2843', 'trans-(1R,4R)-4-(2-((2-cyclopropylethyl)amino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol', 'A16958', 'UNC2371', 'MRX-2843', 'MRX-2843', '1429882-07-4']	488.32636	3.2899400000000014	missing	mcebio	pluskal_mce_1D1_N5_id
VIZBSVDBNLAVAW-UHFFFAOYSA-N	VIZBSVDBNLAVAW	CCC(CC)Nc1c(C)c(Oc2c(C)cc(C)cc2C)nc(C)c1	CCC(CC)Nc1c(C)c(Oc2c(C)cc(C)cc2C)nc(C)c1	175140-00-8	['175140-00-8', 'CP-376395', 'CP 376395', '4-Pyridinamine, N-(1-ethylpropyl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)-', 'CP376395', '3,6-Dimethyl-N-(Pentan-3-Yl)-2-(2,4,6-Trimethylphenoxy)pyridin-4-Amine', 'CP-376395 hydrochloride', '5113G7FP34', 'CP 376,395', '3,6-dimethyl-N-pentan-3-yl-2-(2,4,6-trimethylphenoxy)pyridin-4-amine', 'UNII-5113G7FP34', 'VIZBSVDBNLAVAW-UHFFFAOYSA-N', '1Q5', '4k5y', 'SCHEMBL123421', 'CHEMBL270948', 'GTPL3496', 'DTXSID0047298', 'BDBM20966', 'AKOS015994585', 'CS-7833', 'GD-0065', 'compound 3a [PMID: 18288792]', 'HY-14130', 'CP-376,395', 'Q27076894', '2-(Mesityloxy)-3,6-dimethyl-N-(pentan-3-yl)pyridin-4-amine', '[3,6-Dimethyl-2-(2,4,6-trimethyl-phenoxy)-pyridin-4-yl]-(1-ethyl-propyl)-amine', '175140-00-8', 'CP 376395', '175140-00-8']	326.235814	4.437520000000004	positive	mcebio	pluskal_mce_1D1_N5_id
IGRCWJPBLWGNPX-UHFFFAOYSA-N	IGRCWJPBLWGNPX	Cc1c(C(=O)N(C)c2ccc(Cl)cc2)c(-c2ccccc2Cl)no1	Cc1c(C(=O)N(C)c2ccc(Cl)cc2)c(-c2ccccc2Cl)no1	TGR5 Receptor Agonist	['TGR5 Receptor Agonist', '1197300-24-5', 'TGR5', 'CCDC', '3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-dimethylisoxazole-4-carboxamide', '4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-dimethyl-', 'MDK00245', '3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide', 'CHEMBL575966', 'MFCD17169972', '3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-dimethyl-4-Isoxazolecarboxamide', 'TGR5ReceptorAgonist', 'TGR5  Receptor Agonist', 'CCDC(TGR5-Receptor-Agonist)', 'SCHEMBL18065752', 'EX-A276', 'BCP08750', 'XXB30024', 'BDBM50414954', 'AKOS026750223', 'CS-2030', 'NCGC00371150-04', 'AS-76792', 'HY-14229', 'SY278787', 'FT-0700111', 'S0193', 'A892431', 'J-690056', 'DB-061648', 'A13732', '4-Isoxazolecarboxamide,3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-dimethyl-', 'TGR5 Receptor Agonist', 'TGR5 Receptor Agonist', '1197300-24-5']	360.043233	4.363370000000002	positive	mcebio	pluskal_mce_1D1_N5_id
PZRHRDRVRGEVNW-UHFFFAOYSA-N	PZRHRDRVRGEVNW	Cc1c(-c2ccncc2)cc(C#N)c(=O)[nH]1	Cc1c(-c2ccncc2)cc(C#N)c(=O)[nH]1	milrinone	"['milrinone', '78415-72-2', 'Primacor', 'Milrinonum', 'Milrila', 'Milrinona', 'Milrinonum [Latin]', 'Win-47203-2', ""1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile"", 'WIN 47203', 'YM 018', ""2-methyl-6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-carbonitrile"", 'CCRIS 3795', '6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile', 'UNII-JU9YAX04C7', 'EINECS 278-903-6', 'JU9YAX04C7', 'MFCD00133539', '6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile', 'NSC-760072', ""2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile"", 'BRN 3546821', 'DTXSID5023324', 'WIN 47,203-2', 'CHEBI:50693', 'Corotrope', ""1,6-Dihydro-2-methyl-6-oxo-(3,4'-bipyridine)-5-carbonitrile"", 'CHEMBL189', ""(3,4'-BIPYRIDINE)-5-CARBONITRILE, 1,6-DIHYDRO-2-METHYL-6-OXO-"", 'DTXCID103324', ""(3,4'-Bipyridine)-5-carbonitrile, 6-dihydro-2-methyl-6-oxo-"", 'Milrinone [USAN:USP:INN:BAN]', 'Milrinonum (Latin)', 'NSC 760072', 'NCGC00015675-08', 'NCGC00164390-01', 'Milrinona [Spanish]', ""[3,4'-Bipyridine]-5-carbonitrile, 1,6-dihydro-2-methyl-6-oxo-"", 'CAS-78415-72-2', 'MILRINONE (MART.)', 'MILRINONE [MART.]', 'MILRINONE (USP-RS)', 'MILRINONE [USP-RS]', '2-hydroxy-6-methyl-5-pyridin-4-ylpyridine-3-carbonitrile', 'MILRINONE (USP MONOGRAPH)', 'MILRINONE [USP MONOGRAPH]', 'Milrinone (USAN:USP:INN:BAN)', ""1,6-Dihydro-2-methyl-6-oxo-[3,4'-bipyridine]-5-carbonitrile"", 'SMR000058475', 'Milrila (TN)', 'WIN 47203-2', 'SR-01000075524', '3-Cyano-6-methyl-5-(4-pyridyl)-2-pyridone', 'Milrinone- Bio-X', 'Milrinone(Primacor)', '6-Methyl-5-(4-pyridyl)-2-pyridone-3-carbonitrile', 'Milrinone (Primacor)', 'Tocris-1504', '111GE027', 'MILRINONE [INN]', 'MILRINONE [JAN]', 'MILRINONE [MI]', 'MILRINONE [USAN]', '1,2-DIHYDRO-6-METHYL-2-OXO-5-(4-PYRIDINYL)NICOTINONITRILE', 'Prestwick0_001065', 'Prestwick1_001065', 'Prestwick2_001065', 'Prestwick3_001065', 'Lopac-M-4659', 'MILRINONE [VANDF]', 'M1663', ""2-Methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile (Milrinone)"", 'M 4659', 'MILRINONE [WHO-DD]', 'Milrinone (JAN/USP/INN)', 'Lopac0_000737', 'SCHEMBL36947', 'BSPBio_001050', 'MLS000028818', 'MLS001424052', 'MLS006011946', 'BIDD:GT0197', 'SPBio_002965', 'BPBio1_001156', 'GTPL5225', 'SCHEMBL8309385', 'BDBM15296', 'C01CE02', 'HMS1571E12', 'HMS2051L10', 'HMS2090J14', 'HMS2098E12', 'HMS2234A23', 'HMS3262C16', 'HMS3267P12', 'HMS3370H18', 'HMS3393L10', 'HMS3656G06', 'HMS3715E12', 'HMS3742G09', 'Pharmakon1600-01505489', 'AMY40564', 'BCP02956', 'Tox21_112113', 'Tox21_400069', 'Tox21_500737', 'Milrinone, >=97% (TLC), powder', 'NSC760072', 's2484', 'Milrinone - CAS 78415-72-2', 'AKOS015836135', 'Tox21_112113_1', 'AC-4730', 'BCP9000926', 'CCG-101020', 'CCG-204822', 'CS-1367', 'DB00235', 'KS-1440', 'LP00737', 'NC00270', 'SDCCGSBI-0050715.P002', 'NCGC00015675-01', 'NCGC00015675-02', 'NCGC00015675-03', 'NCGC00015675-04', 'NCGC00015675-05', 'NCGC00015675-06', 'NCGC00015675-07', 'NCGC00015675-09', 'NCGC00015675-11', 'NCGC00015675-24', 'NCGC00025189-01', 'NCGC00025189-02', 'NCGC00025189-03', 'NCGC00261422-01', 'BM164671', 'HY-14252', 'SMR004703527', 'SY028050', 'BCP0726000256', 'AB00514027', 'EU-0100737', 'FT-0630859', 'NS00007740', 'SW197308-3', 'C07224', 'D00417', 'EN300-117244', 'AB00514027-02', 'AB00514027-03', 'AB00514027_04', 'AB00514027_05', 'AB00597139-08', 'A839417', 'Q847399', 'SR-01000075524-1', 'SR-01000075524-3', 'SR-01000075524-4', 'SR-01000075524-6', 'W-104284', 'BRD-K67080878-001-05-5', 'Z1501480412', '1,2-dihydro-6-methyl-2-oxo-5-(4 -pyridinyl)nicotinonitrile', ""2-Methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-5-carbonitrile"", 'Milrinone, United States Pharmacopeia (USP) Reference Standard', '1,2-DIHYDRO-6-METHYL-2-OXO-5-(4-PYRIDINYL)-NICOTINONITRILE', '6-methyl-2-oxidanylidene-5-pyridin-4-yl-1H-pyridine-3-carbonitrile', '1,6-Dihydro-2-methyl-6-oxo-(3,4 inverted exclamation mark -bipyridine)-5-carbonitrile', '(non-labelled)Milrinone-d3', 'milrinone', 'Milrinone', '78415-72-2']"	211.074562	2.02745	both	mcebio	pluskal_mce_1D1_N5_id
RFVNOJDQRGSOEL-UHFFFAOYSA-N	RFVNOJDQRGSOEL	CCCCCCCCCCCCCCCCCC(=O)OCCO	CCCCCCCCCCCCCCCCCC(=O)OCCO	Ethylene glycol monostearate	['Ethylene glycol monostearate', '2-Hydroxyethyl stearate', 'Glycol stearate', '9004-99-3', '111-60-4', '2-Hydroxyethyl octadecanoate', 'Cremophor A', 'Glycol monostearate', 'Monthybase', 'Parastarin', 'Monthyle', 'Sedetol', 'Ivorit', 'Prodhybase ethyl', 'Prodhybas N', 'Cerasynt M', 'Clearate G', 'Cerasynt MN', 'Cithrol PS', 'Clindrol SEG', 'OCTADECANOIC ACID, 2-HYDROXYETHYL ESTER', 'Lipo EGMS', 'PEG-8 Stearate', 'Cithrol 10MS', 'PEG-40 stearate', 'Lactine', 'Cerasynt 660', 'Myrj', 'Tego-stearate', 'Akyporox S 100', 'Prodhybase P', 'PEG stearate', 'Emerest 2350', 'Emerest 2640', 'Empilan 2848', 'Lamacit CA', 'Soromin-SG', 'Emanon 3113', 'Myrj 45', 'Stearoks 6', 'Stearoxa-6', 'Nikkol MYS', 'Ethylene glycol stearate', 'Pegosperse S 9', 'Stearox 6', 'Emcol H 35-A', 'Arosurf 1855E40', 'Stenol 8', 'Prodhybase 4000', 'Stearoks 920', 'Nikkol MYS 4', 'Nonion S 2', 'Nonion S 4', 'Nissan Nonion S-2', 'Stearox 920', 'Lipal 15S', 'Nonex 28', 'Nonex 29', 'Nonex 36', 'Nonex 53', 'Nonex 54', 'Nonex 63', 'PEG-150 stearate', 'Lipo-Peg 4-S', 'Nikkol MYS 40', 'Nikkol MYS 45', 'Nikkol MYS-25', 'Nonion S 15', 'Trydet SA 40', 'Empilan CP-100', 'Empilan CQ-100', 'Nissan Nonion S 15', 'Myrj 52S', 'Kessco X-211', 'Emunon 3115', 'Ethofat 60/15', 'Ethofat 60/20', 'Ethofat 60/25', 'Myrj 51', 'Myrj 53', 'Perphinol 45/100', 'Lipal 400-S', 'STEARIC ACID, 2-HYDROXYETHYL ESTER', 'Tegin G', 'Ionet MS-1000', 'Emery 15393', 'Glycol stearate SE', 'USAF KE-11', 'Ethylene glycol, monostearate', 'MYRJ 49', 'MYRJ 52', 'PEG 100MS', 'PEG 600MS', 'Myrj 59', 'Stearic acid, monoester with ethylene glycol', 'Ethylene glycol monostearate SE', 'Glycol monostearate SE', 'Macrogol ester (INN)', 'S 151', 'Myrj 52 (TN)', '86418-55-5', 'DTXSID5026881', 'NSC31811', '0324G66D0E', 'NCGC00188435-01', 'Trydet SA series', 'PEG-10 Stearate', 'Slovasol MKS 16', 'Usaf ke-9', 'Emulphor VT-650', 'Usaf ke-12', 'Usaf ke-14', 'Poly(oxy-1,2-ethanediyl), a-(1-oxooctadecyl)-w-hydroxy-', 'Magi 45', 'Emanon 3199', 'Stabilisant delta-118', 'PMS No. 1', 'PMS No. 2', 'LX 3', 'MYS 40', 'MYS 45', 'PEG 1000MS', 'PEG 42', 'UNII-6YLY96TQL6', 'X-489-R', 'Macrogol ester', 'S 541', 'Schercemol EGMS', 'Alkamuls SEG', 'Ablunol EGMS', 'S 1004', 'S 1012', 'S 1054', 'S 1116', 'Alkamuls EGMS/C', 'PEG40 stearate', 'EINECS 203-886-9', 'Pegosperse 50 MS', 'MFCD00051465', 'Glycols, monostearate', 'BRN 1794033', 'Cerasynt M (Salt/Mix)', 'ethyleneglycol monostearate', 'Cerasynt MN (Salt/Mix)', 'Peg 2000 ms', 'Stabilisant .delta.-118', '6YLY96TQL6', 'SCHEMBL10412', 'GLYCOL STEARATE [II]', 'Crill 20,22,23', 'GLYCOL STEARATE [INCI]', 'n inverted exclamation markO10', 'DTXCID006881', 'GLYCOL STEARATE [VANDF]', 'CHEMBL2355383', 'UNII-0324G66D0E', 'CHEBI:32027', 'CHEBI:167626', '17-Hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl octadecanoate', 'Crill 20,21,22, 23', 'Tox21_113036', 'NSC-31811', 'AKOS015843173', 'octadecanoic acid 2-hydroxyethyl ester', 'BS-48654', 'CAS-111-60-4', 'CS-0440899', 'ETHYLENE GLYCOL MONOSTEARATE [WHO-DD]', 'FT-0626337', 'N,N-BIS-(1-PHENYL-ETHYL)-MALONAMIDE', 'NS00007971', 'D01542', 'F71203', 'F71256', 'L001305', 'Q5572621', 'W-109413', 'PEG-200 Monostearate', 'PEG-300 Monostearate', 'PEG-400 Monostearate', 'PEG-600 Monostearate', 'PEG-1000 Monostearate', 'PEG-2000 Monostearate', 'PEG-4000 Monostearate', 'S-151', 'Polyoxyethylene stearate', 'POES', 'Ethylene glycol monostearate', 'Polyoxyethylene stearate', '9004-99-3']	328.297745	5.783400000000007	missing	mcebio	pluskal_mce_1D1_N5_id
OQDQIFQRNZIEEJ-UHFFFAOYSA-N	OQDQIFQRNZIEEJ	O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2	O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2	Lanifibranor	['Lanifibranor', '927961-18-0', 'IVA-337', 'IVA337', '28Q8AG0PYL', 'CHEMBL4091374', 'CPD1537', '4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid', '1H-Indole-2-butanoic acid, 1-(6-benzothiazolylsulfonyl)-5-chloro-', '5-Chloro-1-((6-benzothiazolyl)sulfonyl)-1H-indole-2-butanoic acid', '4-(1-(1,3-Benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl)butanoic acid', '4-(1-(benzo[d]thiazol-6-ylsulfonyl)-5-chloro-1H-indol-2-yl)butanoic acid', '4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid', 'Lanifbranor', 'Libfranor', '?Lanifibranor', 'BJB', 'Lanifbranor [INN]', 'Lanifibranor(IVA-337)', 'LANIFIBRANOR [INN]', 'UNII-28Q8AG0PYL', 'LANIFIBRANOR [WHO-DD]', 'SCHEMBL3528615', 'GTPL12737', 'AMY16813', 'CMB96118', 'EX-A1511', 'BDBM50244350', 's8770', 'AKOS037649312', 'compound 5 [PMID: 29446942]', 'DB14801', 'SB18746', 'AC-31451', 'BS-17993', 'HY-104049', 'CS-0027586', 'A903382', 'Q27896056', 'IVA-337; IVA 337;4-(1-(1,3-Benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl)butanoic acid;IVA-337', '1-(6-Benzothiazolylsulfonyl)-5-chloro-1H-indole-2-butanoic Acid', 'Lanifibranor', 'Lanifibranor', '927961-18-0']	434.016177	3.5291400000000026	negative	mcebio	pluskal_mce_1D1_N5_id
VDCRFBBZFHHYGT-IOSLPCCCSA-N	VDCRFBBZFHHYGT	C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2	C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)nc(N)[nH]2	121288-39-9	"['121288-39-9', 'Loxoribine', '7-allyl-8-oxoguanosine', 'RWJ 21757', 'RWJ-21757', '7-Allyl-7,8-dihydro-8-oxoguanosine', '7-Allyl-78-dihydro-8-oxoguanosine', '9CAS0V66OI', 'DTXSID3046748', 'Guanosine, 7,8-dihydro-8-oxo-7-(2-propenyl)-', 'DTXCID1026748', 'Loxoribina', 'Loxoribinum', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione', '2-Azanyl-9-[(2~{r},3~{r},4~{s},5~{r})-5-(Hydroxymethyl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]-7-Prop-2-Enyl-1~{h}-Purine-6,8-Dione', 'CAS-121288-39-9', '7A8OGua', 'Loxoribine [USAN:INN]', 'Loxoribinum [INN-Latin]', 'Loxoribina [INN-Spanish]', 'UNII-9CAS0V66OI', '(Loxoribine)', '(Loxoribine)""', 'NCGC00167840-01', 'LOXORIBINE [INN]', '7-Allyl-2-amino-9-beta-D-ribofuranosylpurine-6,8(1H,9H)-dione', 'Loxoribine (USAN/INN)', 'LOXORIBINE [USAN]', 'SCHEMBL61782', 'CHEMBL292008', 'GTPL5018', 'SCHEMBL16516342', 'HMS3413D12', 'HMS3677D12', 'Tox21_112592', 'RWJ 217577-Allyl-8-oxoguanosine', '7,8-dihydro-8-oxo-7-allyl-guanosine', '7-allyl-7,8-dihydro-8-oxo-guanosine', 'AKOS024284397', 'Tox21_112592_1', 'NCGC00263547-01', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-3H-purine-6,8-dione', 'HY-108472', '7-Allyl-7,8-dihydro-8-oxoguanosine, 95%', 'CS-0028896', '7,8-Dihydro-8-oxo-7-(2-propenyl)guanosine', 'D04787', 'SR-01000883708', 'SR-01000883708-1', 'Q27081526', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-6,7,8,9-tetrahydro-3H-purine-6,8-dione', '7-allyl-2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purine-6,8(7H,9H)-dione', '7-allyl-2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purine-6,8(7H,9H)-dione', 'SDL', '7-Allyl-8-oxoguanosine; RWJ 21757', '121288-39-9', 'Loxoribine', '121288-39-9']"	339.117883	-1.7432499999999993	both	mcebio	pluskal_mce_1D1_N5_id
KCHIOGFOPPOUJC-UHFFFAOYSA-N	KCHIOGFOPPOUJC	CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1	CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1	Pirodavir	['Pirodavir', '124436-59-5', 'ethyl 4-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzoate', 'R 77975', 'Ethyl p-(2-(1-(6-methyl-3-pyridazinyl)-4-piperidyl)ethoxy)benzoate', 'R77975', 'R-77975', 'Pirodavir (R 77975)', 'CHEMBL298019', 'BML697718K', '(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE', 'ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate', 'Benzoic acid, 4-(2-(1-(6-methyl-3-pyridazinyl)-4-piperidinyl)ethoxy)-, ethyl ester', 'Pirodavirum', 'ethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate', 'Benzoic acid, 4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]-, ethyl ester', 'Pirodavirum [INN-Latin]', 'Pirodavi', 'Pirodavir [USAN:INN:BAN]', 'UNII-BML697718K', 'PIRODAVIR [INN]', 'Pirodavir (USAN/INN)', 'PIRODAVIR [USAN]', 'PIRODAVIR [MART.]', 'SCHEMBL146440', 'Pirodavir, >=98% (HPLC)', 'DTXSID00869699', 'EX-A218', 'KCHIOGFOPPOUJC-UHFFFAOYSA-N', 'ZEA43659', 'BDBM50087765', 'ethyl 4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]benzoate', 'ethyl p-(2-(1-(6-methyl-3-pyridazinyl)-4-piperidyl)ethoxy) benzoate', 'MFCD00866965', 'AKOS025117571', 'ethyl 4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]-ethoxy]benzoate', 'CS-1348', 'DB08012', 'NCGC00378843-02', 'AC-35837', 'AS-73886', 'HY-13784', 'FT-0722772', 'NS00068304', 'P2665', 'D05506', 'J-005079', 'Q27097239', 'ethyl 4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy ]benzoate', 'ethyl 4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]benzoate', '4-{2-[1-(6-Methyl-pyridazin-3-yl)-piperidin-4-yl]-ethoxy}-benzoic acid ethyl ester', '4-{2-[1-(6-Methyl-pyridazin-3-yl)-piperidin-4-yl]-ethoxy}-benzoic acid ethyl ester (Pirodavir)', '4-{2-[1-(6-Methyl-pyridazin-3-yl)-piperidin-4-yl]-ethoxy}-benzoic acid ethyl ester(Pirodavir)', 'Pirodavir4-{2-[1-(6-Methyl-pyridazin-3-yl)-piperidin-4-yl]-ethoxy}-benzoic acid ethyl ester', 'DA-46799', 'A13207', 'Ethyl 4-(2-(1-(6-methylpyridazin-3- yl)piperidin-4-yl)ethoxy)benzoate', 'Pirodavir', 'Pirodavir', '124436-59-5']	369.205242	2.6947800000000006	positive	mcebio	pluskal_mce_1D1_N5_id
HUDQLWBKJOMXSZ-UHFFFAOYSA-N	HUDQLWBKJOMXSZ	CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1	CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1	AR-9281	"['AR-9281', '913548-29-5', '1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea', 'APAU', 'Apau (enzyme inhibitor)', '1-[(1-Acetylpiperidin-4-yl)-3-adamantan-1-yl]urea', '1-(Adamantane-1-yl)-3-(1-acetylpiperidine-4-yl)urea', '4HA03Q8EZ9', 'CHEMBL436774', 'J3.137.087F', ""Urea, N-(1-acetyl-4-piperidinyl)-N'-tricyclo(3.3.1.13,7)dec-1-yl-"", '4-Piperidinamine, 1-acetyl-N-((tricycle(3.3.1.13,7)dec-1-ylamino)carbonyl)-', 'Ar9281', 'APAUAPAU', 'UNII-4HA03Q8EZ9', 'SCHEMBL654229', 'SCHEMBL18464997', 'HUDQLWBKJOMXSZ-UHFFFAOYSA-N', 'BDBM100423', 'GLXC-26384', 'BDBM50191854', 'AKOS030231617', 'DB06345', 'MS-24725', 'HY-111151', 'CS-0034433', 'D87139', 'EN300-1700040', '1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)urea', 'EN300-20353710', 'EN300-27126239', 'US8501783, 1153', '1-(adamant-1-yl)-3-(1-acetylpiperidin-4-yl) urea', '3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea', ""N-(1-acetylpiperidin-4-yl)-N''-(adamant-1-yl)urea"", ""N-(1-Acetylpiperidin-4-yl)-N'-(adamant-1-yl) urea"", 'Q27259593', ""N-(1-acetyl-piperidin-4-yl)-N''-(adamantan-1-yl)urea"", '3-(1-acetylpiperidin-4-yl)-1-[(3R,5R)-adamantan-1-yl]urea', '3-(1-acetylpiperidin-4-yl)-1-[(3R,5S,7s)-adamantan-1-yl]urea', 'AR-9281', 'AR-9281', '913548-29-5']"	319.225977	2.2653	both	mcebio	pluskal_mce_1D1_N6_id
YPYWONAECUVKHY-MRXNPFEDSA-N	YPYWONAECUVKHY	CCC(CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1	CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1	Aftin-4	['Aftin-4', '866893-90-5', 'Aftin 4', 'Aftin4', '(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL', '(2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol', '(R)-2-((6-(benzyl(methyl)amino)-9-isopropyl-9H-purin-2-yl)amino)butan-1-ol', '1-Butanol,2-[[9-(1-methylethyl)-6-[methyl(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (2R)-', 'N6-methyl-(R)-roscovitine', 'CHEMBL1235702', 'SCHEMBL19111944', 'BDBM10909', 'BCP29117', 'EX-A4242', 'AKOS037649399', 'DB04776', 'BS-18191', 'HY-111267', 'CS-0034791', 'NS00070812', 'C76827', 'Q27095514', 'R-2-[6-(Benzyl-methyl-amino)-9-isopropyl-9H-purin-2-ylamino]-butan-1-ol', '(2R)-2-({6-[benzyl(methyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)butan-1-ol', '(2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol', '(2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol', 'Aftin-4', 'Aftin-4', '866893-90-5']	368.23246	1.98205	positive	mcebio	pluskal_mce_1D1_N6_id
DAAGOCSHXCDWDY-ZDUSSCGKSA-N	DAAGOCSHXCDWDY	CC(Nc1ncc2onc(-c3cc4c(cc3)OCO4)c2c1)c1ccccc1	C[C@H](Nc1ncc2onc(-c3cc4c(cc3)OCO4)c2c1)c1ccccc1	TC-S 7005	['TC-S 7005', '1082739-92-1', '3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-isoxazolo[5,4-c]pyridin-5-amine', '2-amino-isoxazolopyridine, 9', 'CHEMBL522618', 'BDBM24933', 'DTXSID101137196', 'ABM-9921', 'EX-A7703', 'TC-S-7005', 'AKOS024458168', 'NCGC00379132-01', 'MS-25661', 'HY-108597', 'CS-0029277', '3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine', '3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]isoxazolo[5,4-c]pyridin-5-amine', '3-(2H-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]pyrido[4,3-d][1,2]oxazol-5-amine', 'TC-S 7005', 'TC-S 7005', '1082739-92-1']	359.126991	2.623020000000001	positive	mcebio	pluskal_mce_1D1_N6_id
OYONTEXKYJZFHA-SSHUPFPWSA-N	OYONTEXKYJZFHA	Cc1c(C(=O)N2CCCC2CN2CCCC2)c(C)c(C=C2C(=O)Nc3c2cc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc3)[nH]1	Cc1c(C(=O)N2CCC[C@@H]2CN2CCCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc3)[nH]1	PHA-665752	['PHA-665752', '477575-56-7', 'PHA 665752', 'PHA665752', 'PHA-665752 hydrate', 'TCMDC-125885', 'UNII-0VXU5T5R3J', '(2R)-1-[[5-[(Z)-[5-[[(2,6-DICHLOROPHENYL)METHYL]SULFONYL]-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE]METHYL]-2,4-DIMETHYL-1H-PYRROL-3-YL]CARBONYL]-2-(1-PYRROLIDINYLMETHYL)PYRROLIDINE', '0VXU5T5R3J', '(R,Z)-5-((2,6-dichlorobenzyl)sulfonyl)-3-((3,5-dimethyl-4-(2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl)methylene)indolin-2-one', 'CHEMBL450786', 'CHEBI:90197', '(R,Z)-5-(2,6-dichlorobenzylsulfonyl)-3-((3,5-dimethyl-4-(2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl)methylene)indolin-2-one', '2H-Indol-2-one, 5-(((2,6-dichlorophenyl)methyl)sulfonyl)-3-((3,5-dimethyl-4-(((2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl)carbonyl)-1H-pyrrol-2-yl)methylene)-1,3-dihydro-, (3Z)-', '(2R)-1-[[5-[(Z)-[5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-1,2-dihydro-2-oxo-3H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]c arbonyl]-2-(1-pyrrolidinylmethyl)pyrrolidine', 'OYONTEXKYJZFHA-SSHUPFPWSA-N', 'SCHEMBL93654', 'GTPL5700', 'DTXSID30197270', 'EX-A019', 'BCPP000112', 'HMS3269N19', 'HMS3413B20', 'HMS3677B20', 'AMY24192', 'BDBM50242737', 'MFCD07772270', 'MFCD18632554', 'NSC748798', 'NSC766271', 'PHA 665752 [WHO-DD]', 'AKOS015896678', 'CCG-264805', 'CS-0137', 'NSC-748798', 'NSC-766271', '(3Z)-5-[(2,6-dichlorophenyl)methanesulfonyl]-3-({3,5-dimethyl-4-[(2R)-2-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl}methylidene)-2,3-dihydro-1H-indol-2-one', 'AC-30914', 'HY-11107', 'S1070', 'A15588', '1Y-7008', 'J-500906', 'BRD-K95435023-001-01-0', 'BRD-K95435023-001-10-1', 'Q27088356', '(3Z)-5-[(2,6-dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one', '(3Z)-5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-3-[[3,5-dimethyl-4-[[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-1H-pyrrol-2-yl]methylene]-1,3-dihydro-2H-indol-2-one', '(3Z)-5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-3-[[3,5-dimethyl-4-[[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-1H-pyrrol-2-yl]methylene]-1,3-dihydro-2H-indol-2-one hydrate', '(3Z)-5-{[(2,6-dichlorophenyl)methane]sulfonyl}-3-[(3,5-dimethyl-4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one', '5-(2,6-dichloro-phenylmethanesulfonyl)-3-[1-[3,5-dimethyl-4-((r)-2-pyrrolidin-1-ylmethyl-pyrrolidine-1-carbonyl)-1h-pyrrol-2-yl]-meth-(z)-ylidene]-1,3-dihydro-indol-2-one', 'EC-000.2429', 'PHA-665752', 'PHA-665752', '477575-56-7']	640.167782	5.288460000000005	both	mcebio	pluskal_mce_1D1_N6_id
YCRFPWKUUNKNDN-UHFFFAOYSA-N	YCRFPWKUUNKNDN	O=C(c1c(F)c(Cl)ccc1)N1CCN(Cc2nc(Nc3nccs3)ccc2)CC1	O=C(c1c(F)c(Cl)ccc1)N1CCN(Cc2nc(Nc3nccs3)ccc2)CC1	885325-71-3	['885325-71-3', 'MK-8745', 'MK8745', '(3-Chloro-2-fluorophenyl)(4-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)piperazin-1-yl)methanone', '(3-chloro-2-fluorophenyl)(4-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)piperazin-1-yl)methanone.', '(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]piperazin-1-yl]methanone', '6-{[4-(3-CHLORO-2-FLUOROBENZOYL)PIPERAZIN-1-YL]METHYL}-N-(1,3-THIAZOL-2-YL)PYRIDIN-2-AMINE', 'SCHEMBL1704218', 'CHEMBL4303177', 'YCRFPWKUUNKNDN-UHFFFAOYSA-N', 'HMS3652J20', 'EX-A1113', 'MFCD28009367', 's7065', 'AKOS026750501', 'CCG-269026', 'CS-5664', 'MK 8745', 'NCGC00386315-02', 'HY-13819', 'MS-27697', 'FT-0700500', 'SW219458-1', '6-((4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl)methyl)-N-thiazol-2-ylpyridin-2-amine', 'DA-40867', '885325-71-3', 'MK-8745', '885325-71-3']	431.098287	3.161560000000001	positive	mcebio	pluskal_mce_1D1_N6_id
OQALFHMKVSJFRR-KBPBESRZSA-N	OQALFHMKVSJFRR	NC(Cc1cc(-c2c(O)ccc(CC(N)C(=O)O)c2)c(O)cc1)C(=O)O	N[C@@H](Cc1cc(-c2c(O)ccc(C[C@H](N)C(=O)O)c2)c(O)cc1)C(=O)O	L,L-dityrosine	"['L,L-dityrosine', 'LL-dityrosine', ""3,3'-dityrosine"", ""3,3'-Bityrosine"", '63442-81-9', 'CJ9XG8HS20', ""3,3'-di-L-tyrosine"", 'UNII-CJ9XG8HS20', ""(2S,2'S)-3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)"", '(2S)-2-amino-3-[3-[5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid', ""(1,1'-Biphenyl)-3,3'-dipropanoic acid, alpha,alpha'-diamino-6,6'-dihydroxy-, (S-(R*,R*))-"", 'SCHEMBL2767910', 'CHEBI:50609', 'AKOS032945689', 'HY-101552A', 'MS-25693', 'CS-0021703', 'Q27122141', ""(2S,2'S)-3,3'-(6,6'-Dihydroxy-[1,1'-biphenyl]-3,3'-diyl)bis(2-aminopropanoic acid)"", ""(1,1'-BIPHENYL)-3,3'-DIPROPANOIC ACID, .ALPHA.,.ALPHA.'-DIAMINO-6,6'-DIHYDROXY-, (S-(R*,R*))-"", ""o,o'-Dityrosine"", 'L,L-dityrosine', 'L,L-Dityrosine', '63442-81-9']"	360.132136	-0.740659999999999	both	mcebio	pluskal_mce_1D1_N6_id
YDDXVAXDYKBWDX-UHFFFAOYSA-N	YDDXVAXDYKBWDX	CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1	CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1	TIOTIDINE	"['TIOTIDINE', '69014-14-8', 'ICI 125,211', '[3H]tiotidine', 'ICI-125211', 'EZU9AIZ69M', 'ICI 125211', 'DTXSID6046341', '1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine', 'ICI-125,211', 'NCGC00163256-01', '2-Cyano-1-(2-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)-3-methylguanidine', ""Guanidine, N''-cyano-N-(2-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)-N'-methyl-"", 'DTXCID4026341', 'Tiotidinum', 'Tiotidina', 'Tiotidine [USAN:INN]', 'Tiotidinum [INN-Latin]', 'Tiotidina [INN-Spanish]', '[3H]-tiotidine', 'CAS-69014-14-8', 'UNII-EZU9AIZ69M', '2-Cyano-1-[2-[[[2-[(diaminomethylene)amino]-4-thiazolyl]methyl]thio]ethyl]-3-methylguanidine', '3-cyano-1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine', 'Tocris-0826', 'TIOTIDINE [INN]', 'Tiotidine (USAN/INN)', 'TIOTIDINE [USAN]', 'SCHEMBL118501', 'CHEMBL269646', 'GTPL1235', 'GTPL3959', 'SCHEMBL9334786', 'BDBM22568', 'CHEBI:92190', 'YDDXVAXDYKBWDX-UHFFFAOYSA-N', 'HMS2089O05', 'HMS3266H14', 'HMS3411N09', 'HMS3675N09', 'Tox21_112041', 'BDBM50229613', 'PDSP1_000540', 'PDSP2_000538', 'AKOS024458660', 'AKOS040740412', 'Tox21_112041_1', 'NCGC00024808-01', 'NCGC00024808-02', 'NCGC00186635-01', ""Guanidine, N'-cyano-N-(2-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)-N'-methyl-"", 'MS-24564', ""N-(2-(((2-((Aminoiminomethyl)amino)-4-thiazoyl)methyl)thio)ethyl)-N'-cyano-N''-methylguanidine"", 'HY-101232', 'CS-0021019', 'NS00126851', 'D06157', 'AB01275433-01', 'L000597', 'SR-01000597448', 'SR-05000001435', 'SR-01000597448-1', 'SR-05000001435-1', 'BRD-K11107424-001-01-1', 'Q27088995', '2 -guanidino-4-[2-(2-cyano-3-methylguanidino)ethylthiomethyl]thiazole', '2-guanidino-4-[2-(2-cyano-3-methylguanidino)ethylthiomethyl]thiazole', '1-cyano-3-{2-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}-2-methylguanidine', '145066-38-2', 'TIOTIDINE', 'Tiotidine', '69014-14-8']"	312.093935	-0.5080399999999989	both	mcebio	pluskal_mce_1D1_N6_id
ZFERZAMPQIXCPM-UHFFFAOYSA-N	ZFERZAMPQIXCPM	Cc1nc2ccccc2c(-c2cc3c(cc2)OCCC3)c1C(OC(C)(C)C)C(=O)O	Cc1nc2ccccc2c(-c2cc3c(cc2)OCCC3)c1C(OC(C)(C)C)C(=O)O	1416258-16-6	"['1416258-16-6', '(+/-)-BI-D', '( inverted exclamation markA)-BI-D', '(inverted exclamation markA)-BI-D', 'CHEMBL4291455', '2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid', 'DL-BI-D', 'SCHEMBL18347848', '(?)-BI-D', 'BCP26025', '(??)-BI-D', 'BDBM50467945', 'AKOS030526506', 'CS-3511', 'NCGC00390668-02', 'HY-18601', 'MS-26939', '2-tert-butoxy-2-(4-chroman-6-yl-2-methyl-3-quinolyl)acetic acid', 'BI-D; BI D;( inverted exclamation markA)-BI-D;(Inverted exclamation markA)-BI-D', ""(AfAE'A centa' notA inverted exclamation markAfasA'A inverted exclamation markAfAE'Adaggeratrade markAfA centA centa' notA inverted exclamation markA'A not)-BI-D"", '(±)-BI-D', '1416258-16-6', '(±)-BI-D', '1416258-16-6']"	405.194008	4.041040000000002	both	mcebio	pluskal_mce_1D1_N6_id
HXWARSZQGAFXJM-MGPUTAFESA-N	HXWARSZQGAFXJM	CC(C)C(C)(O)C1CN(c2c(Cl)cc(F)c(-c3c4cccnc4n[nH]3)n2)CCN1	CC(C)[C@@](C)(O)[C@@H]1CN(c2c(Cl)cc(F)c(-c3c4cccnc4n[nH]3)n2)CCN1	VTX-27	['VTX-27', '1321924-70-2', '(R)-2-((S)-4-(3-chloro-5-fluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol', 'CHEMBL2326002', '(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl]piperazin-2-yl]-3-methylbutan-2-ol', 'HXWARSZQGAFXJM-MGPUTAFESA-N', 'SCHEMBL799902', 'WCC92470', 'BDBM50427363', 'MFCD31618412', 'AKOS037643416', 'NCGC00387040-01', 'AS-16335', 'HY-112782', 'CS-0064140', 'D81127', 'VTX-27', 'VTX-27', '1321924-70-2']	418.168415	1.80855	both	mcebio	pluskal_mce_1D1_N6_id
KVDJTXBXMWJJEF-UHFFFAOYSA-N	KVDJTXBXMWJJEF	O=C(NCCc1c(Cl)cc(C(F)(F)F)cn1)c1ccccc1C(F)(F)F	O=C(NCCc1c(Cl)cc(C(F)(F)F)cn1)c1ccccc1C(F)(F)F	Fluopyram	['Fluopyram', '658066-35-4', 'Fluopyram [ISO]', 'N-{2-(3-chloro-5-(trifluoromethyl)-2-pyridyl)ethyl}-alpha,alpha,alpha-trifluoro-o-toluamide', 'CHEBI:83070', 'F0VT7K5302', 'N-[2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide', 'N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzamide', 'n-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-trifluoromethylbenzamide', 'N-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl]-2-(trifluoromethyl)benzamide', 'UNII-F0VT7K5302', 'N-(2-(3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL)ETHYL)-2-(TRIFLUOROMETHYL)BENZAMIDE', 'N-{2-[3-chloro-5-(trifluoromethyl)-2-pyridyl]ethyl}-alpha,alpha,alpha-trifluoro-o-toluamide', 'AE C656948', 'Fluopyram 100 microg/mL in Acetonitrile', 'SCHEMBL67230', 'CHEMBL2286755', 'DTXSID9058151', 'AKOS027323805', 'MS-26696', 'HY-119459', 'CS-0068436', 'NS00001768', 'Fluopyram, PESTANAL(R), analytical standard', 'A902453', 'EN300-20367994', 'Q15632704', 'Benzamide, N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)-', 'N-[2-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]ethyl]-2-(trifluoromethyl)benzamide', 'N-(2-(3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDYL)ETHYL)-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-O-TOLUAMIDE', 'Luna', 'Fluopyram', 'Fluopyram', '658066-35-4']	396.04641	4.5262600000000015	positive	mcebio	pluskal_mce_1D1_N6_id
GAZGHCHCYRSPIV-SNVBAGLBSA-N	GAZGHCHCYRSPIV	Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1	Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1	Morinidazole (R enantiomer)	['Morinidazole (R enantiomer)', '898230-59-6', '(R)-MORINIDAZOLE', 'Morinidazole R-Enantiomer', 'R-Morinidazole', '(2R)-1-(2-methyl-5-nitro-1H-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol', '(2R)-1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-ol', 'HY-15781A', 'AKOS040733769', 'CS-5059', 'NCGC00485477-01', 'MS-23826', 'F85286', 'EN300-21650499', '(R)-1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-3-morpholinopropan-2-ol', '(r)-1-(2-methyl-5-nitro1h-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol', '(R)-1-(2-Methyl-5-nitro-1H-imidazole-1-yl)-3-morpholinopropane-2-ol', 'Morinidazole (R enantiomer)', 'Morinidazole (R enantiomer)', '898230-59-6']	270.132805	-0.6424999999999992	positive	mcebio	pluskal_mce_1D1_N7_id
BOFQWVMAQOTZIW-UHFFFAOYSA-N	BOFQWVMAQOTZIW	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	Deferasirox	['Deferasirox', '201530-41-8', 'Exjade', 'ICL 670', 'ICL670A', 'ICL-670A', 'ICL670', 'Deferasiroxum', 'ICL-670', 'Jadenu', 'ICL 670A', 'Osveral', 'Deferasiroxum [INN-Latin]', 'Jadenu Sprinkle', '4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid', '4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid', 'CHEBI:49005', 'UNII-V8G4MOF2V9', '4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid', 'V8G4MOF2V9', 'CGP-72670', 'Deferasirox (Exjade)', 'DTXSID1048596', 'HSDB 7844', '1044764-54-6', 'Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-', 'DTXCID1028522', 'Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-', 'NCGC00181754-01', '4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid', 'Deferasiroxum (INN-Latin)', 'DEFERASIROX (MART.)', 'DEFERASIROX [MART.]', 'DEFERASIROX (USP-RS)', 'DEFERASIROX [USP-RS]', 'DEFERASIROX (EP MONOGRAPH)', 'DEFERASIROX [EP MONOGRAPH]', '4-[3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid', '4-{3,5-bis[(1E)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,2,4-triazolidin-1-yl}benzoic acid', 'SMR002544689', 'CAS-201530-41-8', 'Deferasorox', 'Deferasirox [USAN:INN:JAN]', 'Deferasirox oral', '4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid', 'Deferasirox [INN]', 'Exjade (TN)', 'Jadenu (TN)', 'Deferasirox, ICL670', 'DEFERASIROX [MI]', 'Deferasirox Oral Granules', 'DEFERASIROX [JAN]', 'DEFERASIROX [HSDB]', 'DEFERASIROX [USAN]', 'DEFERASIROX [VANDF]', '4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid', 'SCHEMBL61756', 'SCHEMBL62042', 'DEFERASIROX [WHO-DD]', 'MLS003915634', 'MLS006010080', 'Deferasirox (JAN/USAN/INN)', 'DEFERASIROX [EMA EPAR]', 'CHEMBL550348', 'SCHEMBL1071867', 'DEFERASIROX [ORANGE BOOK]', 'V03AC03', 'BOFQWVMAQOTZIW-UHFFFAOYSA-N', 'HMS3655A04', 'BCP05341', 'EX-A4091', 'Tox21_112926', '4-(3,5-bis-(2-hydroxyphenyl)-(1,2,4)-triazol-1-yl)benzoic acid', 'BDBM50088376', 'MFCD09751362', 'MFCD09951804', 's1712', 'AKOS015855839', 'AKOS015902587', 'AKOS025312553', 'Tox21_112926_1', 'AC-8972', 'BCP9000594', 'CCG-268337', 'CS-0901', 'DB01609', 'KE-0220', 'SB18926', 'NCGC00263572-01', 'HY-17359', 'PD087125', 'Deferasirox 100 microg/mL in Acetonitrile', 'D5905', 'FT-0601564', 'FT-0665569', 'NS00000461', 'SW219752-1', 'D03669', 'AB01565800_02', 'A814288', 'EN300-26907573', 'SR-01000931971', 'J-013060', 'Q5251502', 'SR-01000931971-2', 'F0001-2380', 'Z3041510169', '4-(3,5-Bis-(hydroxy-phenyl)-1,2,4-triazol-1-yl)-benzoic Acid', '4-[3,5-Bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]benzoic acid', '4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoicacid', '4-((3E,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid', '4-[(3Z,5E)-3,5-Bis(6-Oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid, AldrichCPR', '4-[(3z,5e)-3,5-bis(6-oxocyclohexa-2,4-dien-1ylidene)-1,2,4-triazolidin-1-yl] benzoic acid', 'JBL', '4-[3,5-bis(2-hydroxyphenyl)', '4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid; CGP-72670; ICL-670; ICL-670A', 'Deferasirox', 'Deferasirox', '201530-41-8']	373.106256	1.7811199999999996	both	mcebio	pluskal_mce_1D1_N7_id
AKLMFDDQCHURPW-ISIOAQNYSA-N	AKLMFDDQCHURPW	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4CC3CC12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12	ERAVACYCLINE	['ERAVACYCLINE', 'TP-434', '1207283-85-9', 'Xerava', 'Eravacycline [USAN]', 'TP434', '(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', 'Eravacycline (USAN)', '07896928ZC', '1-Pyrrolidineacetamide, N-((5aR,6aS,7S,10aS)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl)-', 'Eravacycline [USAN:INN]', 'UNII-07896928ZC', 'YQM', 'TP434;Eravacycline', 'ERAVACYCLINE [MI]', 'ERAVACYCLINE [INN]', 'ERAVACYCLINE [WHO-DD]', 'CHEMBL1951095', 'CHEMBL4597183', 'SCHEMBL10040430', 'GTPL10805', 'EX-A751', 'CHEBI:177804', 'DTXSID401026285', 'CS-7564', 'DB12329', 'compound 17j [PMID: 2148514]', 'HY-16980', 'NS00072918', 'D10369', 'EN300-37158604', 'J-690064', 'Q15410941', '7-fluoro-9-pyrrolidinoacetamido-6-demethyl-6-deoxytetracycline', '(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide', '(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-luoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-4-(Dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-((pyrrolidin-1-ylacetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4AS,5AR,12AS)-4-(DIMETHYLAMINO)-7-FLUORO-3,10,12,12ATETRAHYDROXY-1,11-DIOXO-9-(2-(PYRROLIDIN-1-YL)ACETAMIDO)-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '4S,4AS,5AR,12AS)-4-(DIMETHYLAMINO)-7-FLUORO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-9-((PYRROLIDIN-1-YLACETYL)AMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '7-[6-(2-Hydroxy-2-propanyl)-3-pyridinyl]-1-(4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one', 'N-[(5aR,6aS,7S,10aS)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl]-1-pyrrolidineacetamide', 'MFCD31010183', '1334714-66-7', 'Eravacycline (dihydrochloride)', 'Eravacycline dihydrochloride', 'Eravacycline 2HCl', 'TP-434-046', 'Eravacycline dihydrochloride [USAN]', 'WK1NMH89VJ', 'TP434046', '(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride', '1-Pyrrolidineacetamide, N-((5aR,6aS,7S,10aS)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl)-, hydrochloride (1:2)', 'Eravacycline dihydrochloride (USAN)', 'UNII-WK1NMH89VJ', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-((pyrrolidin-1-ylacetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrochloride', '(4S,4aS,5aR,12aS)-4-(Dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-[(pyrrolidin-1-ylacetyl)amino]-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrochloride', 'Xerava (TN)', 'TP-434 dihydrochloride', 'Eravacycline(dihydrochloride)', 'CHEMBL2219414', 'CHEMBL4578517', 'SCHEMBL22127657', 'DTXSID601027691', 'EX-A4080', 'HY-16980A', 'AT16431', 'CS-7480', 'ERAVACYCLINE DIHYDROCHLORIDE [MI]', 'MS-30860', 'ERAVACYCLINE DIHYDROCHLORIDE [WHO-DD]', 'D10421', 'A927900', 'ERAVACYCLINE DIHYDROCHLORIDE [ORANGE BOOK]', 'Q27292680', '1-Pyrrolidineacetamide, N-[(5aR,6aS,7S,10aS)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl]- dihydrochloride', 'TP-434 dihydrochloride; TP-434-046', 'ERAVACYCLINE', 'Eravacycline (dihydrochloride)', '1334714-66-7']	558.212592	-0.8150399999999949	negative	mcebio	pluskal_mce_1D1_N7_id
DECBQELQORZLLP-UAIOPKHMSA-N	DECBQELQORZLLP	O=C1CN(N=CC=Cc2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	FURAGIN	['FURAGIN', '1672-88-4', 'Furazidin', 'Furazidine', 'Akritoin', 'Furaginum', '1-((3-(5-Nitro-2-furyl)allylidene)amino)hydantoin', '1-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]imidazolidine-2,4-dione', 'NF 416', 'K2R4N34Y9I', 'F-35', '1-((3-(5-Nitro-2-furyl)allylidene)amino)-hydantoin', '1-[(E)-[(Z)-3-(5-Nitrofuran-2-yl)prop-2-enylidene]amino]imidazolidine-2,4-dione', 'Furamag', 'Furazidine;Furazidin', '1-(((1E,2E)-3-(5-nitrofuran-2-yl)allylidene)amino)imidazolidine-2,4-dione', '2,4-Imidazolidinedione, 1-[[3-(5-nitro-2-furanyl)-2-propen-1-ylidene]amino]-', 'CCRIS 1199', '1-(3-(5-Nitro-2-furyl)-N-2-propenylidine)amino-hydantoin', 'BRN 0307076', 'UNII-K2R4N34Y9I', 'Furagin (TN)', 'FURAZIDIN [MART.]', 'FURAZIDIN [WHO-DD]', '1-[3-(5-Nitro-2-furyl)allylidenamino]hydantoin', '4-24-00-01048 (Beilstein Handbook Reference)', 'SCHEMBL3194895', 'CHEMBL3707254', 'Hydantoin, 1-((3-(5-nitro-2-furyl)allylidene)amino)-', 'SCHEMBL17292896', 'J01XE03', 'DTXSID101030908', 'EX-A1974', 'BDBM50549808', 's3709', '1-((3-(5-nitro-2-furanyl)-2-propenylidene)amino)-4-imidazolidinedione', '2,4-Imidazolidinedione, 1-((3-(5-nitro-2-furanyl)-2-propenylidene)amino)-', 'AKOS005444359', 'CCG-267084', 'CS-0798', 'DB13475', '1-{[(1E,2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-2,4-dione', 'BS-49182', 'HY-77036', 'D07998', 'A810846', '1-(3-(5-nitro-2-furyl)-n-2-propenylidine)aminohydantoin', '1-(((E)-3-(5-NITROFURAN-2-YL)PROP-2-ENYLIDENE)AMINO)IMIDAZOLIDINE-2,4-DIONE', '1-((3-(5-Nitrofuran-2-yl)allylidene)-amino)imidazolidine-2,4-dione', 'STK368597', 'Furazidine; Furazidin', 'FURAGIN', 'Furagin', '1672-88-4']	264.049469	0.3032799999999998	missing	mcebio	pluskal_mce_1D1_N7_id
NFEZZTICAUWDHU-RDTXWAMCSA-N	NFEZZTICAUWDHU	C=C1CCN(C(C)C(O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1	C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1	EFINACONAZOLE	['EFINACONAZOLE', '164650-44-6', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', 'KP-103', 'JUBLIA', 'Clenafin', 'KP103', 'efinaconazol', 'efinaconazolum', 'IDP-108', 'UNII-J82SB7FXWB', 'J82SB7FXWB', 'CHEBI:82718', 'HSDB 8341', 'DTXSID40167787', '(2R,3R)-2-(2,4-Difluorofenil)-3-(4-metilenopiperidin-1-il)-1-(1H-1,2,4-triazin-1-il)butan-2-ol', '164905-19-5', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol', 'C18H22F2N4O', '(2R,3R)-2-(2,4-Difluorophenyl)-3-(4-methylene-1-piperidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol', '1-Piperidineethanol, alpha-(2,4-difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1- ylmethyl)-, (alphaR,betaR)-', '1-Piperidineethanol, alpha-(2,4-difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaR)-', 'Efinaconazole [INN]', 'Kp 103', 'Efinaconazole [USAN:INN]', 'MFCD00936406', 'Clenafin (TN)', 'Jublia (TN)', 'Efinaconazole(KP-103)', 'Efinaconazole; KP-103', 'EFINACONAZOLE [MI]', 'EFINACONAZOLE [JAN]', 'EFINACONAZOLE [USAN]', 'EFINACONAZOLE [VANDF]', 'SCHEMBL300738', 'EFINACONAZOLE [WHO-DD]', 'CHEMBL2103877', 'DTXCID3090278', 'Efinaconazole (JAN/USAN/INN)', 'D01AC19', 'NFEZZTICAUWDHU-RDTXWAMCSA-N', 'EFINACONAZOLE [ORANGE BOOK]', 'BCP11665', 'EX-A2643', 's5025', 'AKOS027323571', 'CCG-268012', 'CS-3500', 'DB09040', 'NCGC00390702-01', 'NCGC00390702-02', 'NCGC00390702-03', '(2r,3r)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol', 'AC-30630', 'AS-30126', 'HY-15660', 'NS00068121', 'A12128', 'D10021', 'EN300-7393023', 'A854585', 'Q21011225', '(2R, 3R)-2-(2,4-Difluorophenyl)-3-(4-methylenepiperidyl)-1-(1,2,4-triazolyl)butan-2-ol', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylene-1-piperidyl)-1-(1,2,4-triazol-1-yl)butan-2-ol', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidine-1-yl)-1-(1H-1,2,4-triazole-1-yl)butane-2-ol', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidino)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', '(alphaR,betaR)-alpha-(2,4-Difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol', '1-PIPERIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-.BETA.-METHYL-4-METHYLENE-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (R-(R*,R*))-', '1-PIPERIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-.BETA.-METHYL-4-METHYLENE-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-,(.ALPHA.R,.BETA.R)-', '1-PIPERIDINEETHANOL, alpha-(2,4-DIFLUOROPHENYL)-beta-METHYL-4-METHYLENE-alpha-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (R-(R*,R*))-', '1-PIPERIDINEETHANOL, alpha-(2,4-DIFLUOROPHENYL)-beta-METHYL-4-METHYLENE-alpha-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-,(alphaR,betaR)-', 'EFINACONAZOLE', 'Efinaconazole', '164650-44-6']	348.176168	2.429890000000001	positive	mcebio	pluskal_mce_1D1_N7_id
QQUXFYAWXPMDOE-UHFFFAOYSA-N	QQUXFYAWXPMDOE	O=C1Cc2c([nH]c3c2cc(Br)cc3)-c2ccccc2N1	O=C1Cc2c([nH]c3c2cc(Br)cc3)-c2ccccc2N1	kenpaullone	['kenpaullone', '142273-20-9', '9-Bromopaullone', 'NSC 664704', 'NSC-664704', '9-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one', '9-bromo-7,12-dihydrobenzo[2,3]azepino[4,5-b]indol-6(5H)-one', 'NSC664704', 'Indolo[3,2-d][1]benzazepin-6(5H)-one, 9-bromo-7,12-dihydro-', '9-Bromopaullone;NSC-664704', '9-Bromo-7,12-dihydroindolo(3,2-d)(1)benzazepin-6(5H)-one', 'C16H11BrN2O', 'NSC-664704(Kenpaullone)', 'MLS002702152', 'CHEMBL296586', '9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one', '9-Bromo-7,12-dihydro-indolo[3,2-d][1]benzazepin-6(5H)-one', 'MFCD02683595', 'SR-01000075952', 'Bromo Paullone', 'Kinome_3565', 'Tocris-1398', 'Kenpaullone, >=98%', 'BiomolKI_000072', 'Lopac-K-3888', 'BiomolKI2_000076', 'NCIMech_000735', 'cid_3820', 'Lopac0_000647', 'SCHEMBL79889', 'BDBM7266', 'GTPL6000', 'STO175', 'T72H2BL53P', 'CHEBI:92658', 'DTXSID10161994', 'EX-A702', 'BCPP000195', 'HMS3229K10', 'HMS3262A15', 'HMS3267F14', 'HMS3412M10', 'HMS3650F17', 'HMS3676M10', '9-Bromo-7,12-dihydro-indolo-[3,2-d]-[1]benzazepin-6(5H)-one', 'BCP02440', 'Tox21_500647', 'CCG-35778', 'CCG-36383', 'HB1266', 'HSCI1_000038', 's7917', 'AKOS024456573', 'BCP9000809', 'CS-5049', 'Indolo[3, 9-bromo-7,12-dihydro-,', 'LP00647', 'SDCCGSBI-0050627.P004', 'Kenpaullone - CAS 142273-20-9', 'SMP2_000306', 'NCGC00015582-01', 'NCGC00015582-02', 'NCGC00015582-03', 'NCGC00015582-04', 'NCGC00015582-05', 'NCGC00015582-06', 'NCGC00015582-18', 'NCGC00025143-01', 'NCGC00025143-02', 'NCGC00025143-03', 'NCGC00025143-04', 'NCGC00261332-01', 'AC-32896', 'AS-70762', 'HY-12302', 'NCI60_022295', 'SMR001456311', 'BB 0301260', 'EU-0100647', 'FT-0670607', 'K0052', 'F17055', 'K 3888', 'K00061', 'J-007630', 'J-521618', 'SR-01000075952-1', 'SR-01000075952-3', 'SR-01000075952-6', 'SR-01000075952-9', 'BRD-K37312348-001-04-4', 'BRD-K37312348-001-06-9', 'SR-01000075952-10', '9-bromo-7,12-dihydroindolo[3,2-d][1]-benzazepin-6(5h)-one', '8-Bromo-7,12-dihydro-indolo[3,2-d][1]-benzazepin-6(5H)-one', '9-Bromo-7,12-dihydroindolo-[3,2-d][1]benzazepin-6(5H)-one;NSC 664704', '14-BROMO-8,18-DIAZATETRACYCLO[9.7.0.0(2),?.0(1)(2),(1)?]OCTADECA-1(11),2,4,6,12,14,16-HEPTAEN-9-ONE', '14-bromo-8,18-diazatetracyclo[9.7.0.0;{2,7}.0;{12,17}]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one', '14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one', 'NSC-664704; 9-Bromo-7,12-dihydr9-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one', '9-Bromopaullone; NSC-664704', 'kenpaullone', 'Kenpaullone', '142273-20-9']	326.005475	2.8482400000000005	both	mcebio	pluskal_mce_1D1_N7_id
JHVAMHSQVVQIOT-MFAJLEFUSA-N	JHVAMHSQVVQIOT	CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1	CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1	Anidulafungin	"['Anidulafungin', 'Eraxis', '166663-25-8', 'Ecalta', 'V-Echinocandin', 'LY303366', 'VER-002', 'LY-303366', 'Anidulafungina', 'Anidulafungine', 'Anidulafunginum', 'UNII-9HLM53094I', 'VER002', 'CHEBI:55346', '9HLM53094I', 'Anidulafungin (LY303366)', 'D70013', 'D-70013', 'N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide', 'ANIDULAFUNGIN (MART.)', 'ANIDULAFUNGIN [MART.]', ""(4R,5R)-4,5-DIHYDROXY-N(SUP 2)-((4''-(PENTYLOXY)-P-TERPHENYL-4-YL)CARBONYL)-L-ORNITHYL-L-THREONYL-TRANS-4-HYDROXY-L-PROLYL-(S)-4-HYDROXY-4-(P-HYDROXYPHENYL)-L-THREONYL-L-THREONYL-(3S,4S)-3-HYDROXY-4-METHYL-L-PROLINE CYCLIC (6->1)-PEPTIDE"", ""ECHINOCANDIN B, 1-((4R,5R)-4,5-DIHYDROXY-N(SUP 2)-((4''-(PENTYLOXY)(1,1':4',1''-TERPHENYL)-4-YL)CARBONYL)-L-ORNITHINE)-"", 'ANIDULAFUNGIN [USAN]', 'DTXSID50873201', 'Anidulafungin [USAN:INN:BAN]', ""1-((4R,5R)-4,5-Dihydroxy-N2-((4''-(pentyloxy)(1,1':4',1''-terphenyl)-4-yl)carbonyl)-L-ornithine)-echinocandin B"", ""Echinocandin B, 1-[(4R,5R)-4,5-dihydroxy-N2-[[4''-(pentyloxy)[1,1':4',1''-terphenyl]-4-yl]carbonyl]-L-ornithine]-"", ""N-((2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,12,15-tetrahydroxy-6,20-bis((1R)-1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo(2,1-c:2',1'-l)(1,4,7,10,13,16)hexaazacyclohenicosin-9-yl)-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide"", ""N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide"", 'ANIDULAFUNGIN [MI]', 'ANIDULAFUNGIN [INN]', 'SCHEMBL38292', 'ANIDULAFUNGIN [VANDF]', ""(4R,5R)-4,5-Dihydroxy-N(sup 2)-((4'-(pentyloxy)-p-terphenyl-4-yl)carbonyl)-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline cyclic (6-1)-peptide"", 'ANIDULAFUNGIN [WHO-DD]', 'CHEMBL264241', 'ANIDULAFUNGIN [EMA EPAR]', 'DTXCID90820698', 'J02AX06', 'ANIDULAFUNGIN [ORANGE BOOK]', 'BDBM50417554', 'MFCD00917070', 's4286', 'AKOS030526640', 'CCG-270647', 'CS-1824', 'DB00362', 'NCGC00386349-01', 'HY-13553', 'NS00007722', 'SW222238-1', 'EN300-19769052', 'J-010304', 'Q4764531', ""Echinocandin B, 1-((4R,5R)-4,5-dihydroxy-N2-((4''-(pentyloxy)(1,1':4',1''-terphenyl)-4-yl)carbonyl)-L-ornithine)"", ""N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,9,13]heptacosan-18-yl]-4'-[4-(pentyloxy)phenyl]-[1,1'-biphenyl]-4-carboxamide"", 'N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide', 'N-[[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-tetrahydroxy-bis[(1R)-1-hydroxyethyl]-methyl-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide', 'A13436', 'Anidulafungin', 'Anidulafungin', '166663-25-8']"	1139.506294	-2.72137999999999	both	mcebio	pluskal_mce_1D1_N7_id
BVRGQPJKSKKGIH-PUAOIOHZSA-N	BVRGQPJKSKKGIH	COc1cc(F)cc(C(CO)NC(=O)C(C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)c1	COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)c1	2095719-92-7	['2095719-92-7', 'ASTX029', 'ASTX-029', 'ERK1/2 inhibitor 2', '(alphaR)-6-[5-chloro-2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-1,3-dihydro-alpha-methyl-1-oxo-2H-isoindole-2-acetamide', '14FDK6ISC9', '(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide', '(R)-2-(6-(5-Chloro-2-((tetrahydro-2H-pyran-4-yl)amino)pyrimidin-4-yl)-1-oxoisoindolin-2-yl)-N-((S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)propanamide', '(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide', 'UNII-14FDK6ISC9', 'ASTX 029 [WHO-DD]', 'CHEMBL4847260', 'SCHEMBL18765557', 'GTPL11727', 'BDBM418007', 'EX-A4375', 'NSC836440', 'ERK1/2 inhibitor 2(ASTX-029)', 'US10457669, Example 685', 'AKOS040759413', 'NSC-836440', 'US10457669, Example 1083', 'compound 15 [PMID: 34387469]', 'AC-36904', 'TS-09810', 'HY-126288', 'CS-0101412', '2H-ISOINDOLE-2-ACETAMIDE, 6-(5-CHLORO-2-((TETRAHYDRO-2H-PYRAN-4-YL)AMINO)-4-PYRIMIDINYL)-N-((1S)-1-(3-FLUORO-5-METHOXYPHENYL)-2-HYDROXYETHYL)-1,3-DIHYDRO-.ALPHA.-METHYL-1-OXO-, (.ALPHA.R)-', '2H-Isoindole-2-acetamide, 6-(5-chloro-2-((tetrahydro-2H-pyran-4-yl)amino)-4-pyrimidinyl)-N-((1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)-1,3-dihydro-alpha-methyl-1-oxo-, (alphaR)-', 'RYW', '2095719-92-7', 'ERK1/2 inhibitor 2', '2095719-92-7']	583.199775	2.34253	both	mcebio	pluskal_mce_1D1_N7_id
QUIJNHUBAXPXFS-XLJNKUFUSA-N	QUIJNHUBAXPXFS	COc1c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1	COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1	Bedaquiline	['Bedaquiline', '843663-66-1', 'TMC207', 'TMC-207', 'R207910', 'TMC 207', 'AIDS-222089', 'bedaquilina', 'bedaquilinum', 'CHEBI:72292', 'HSDB 8217', '654653-93-7', 'Bedaquiline [USAN:INN]', 'UNII-78846I289Y', 'R 207910', 'R-207910', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'AIDS 222089', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol', '1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', '78846I289Y', 'DTXSID80903989', '843663-66-1 (free base)', 'MMV689758', '(alphaR,betaS)-rel-Bedaquiline', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol', '(alphaS,betaR)-6-bromo-alpha-[2-(dimethylamino)ethyl]-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-3-quinolineethanol', 'BDQ', 'compound 1a (PMID: 17496888)', 'compound 1a [PMID: 17496888]', '(1R,2S) 6-BROMO-ALPHA-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-ALPHA-(1-NAPHTHYL)-BETA-PHENYL-3-QUINOLINEETHANOL', '(1R,2S)-1-(6-Bromo-2-methoxy-3-quinolyl)-4-dimethylamino-2-(1-naphthyl)-1-phenyl-butan-2-ol', '(1R,2S)-1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-methyl-amino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', '3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaS,betaR)-', 'Bedaquiline [USAN]', 'C32H31BrN2O2', '(|AR,|AS)-rel-Bedaquiline', '(1R,2S)-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol', 'BQ1', '(aS,bR)-Bedaquiline', 'BEDAQUILINE [MI]', 'BEDAQUILINE [INN]', 'Bedaquiline (USAN/INN)', '(|AS,|AR)-Bedaquiline', 'BEDAQUILINE [VANDF]', 'BEDAQUILINE [WHO-DD]', 'SCHEMBL295482', 'CHEMBL376488', 'GTPL11171', 'J04AK05', 'DTXCID501331924', 'DTXSID101027810', 'cis-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'EX-A4133', 'BDBM50063995', 's5623', 'AKOS022186476', 'CCG-270030', 'DB08903', 'bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', 'NCGC00348215-01', 'NCGC00348215-03', 'NCGC00348215-04', '(1R,2S)-1-(6-BROMO-2-METHOXY-QUINOLIN-3-YL)-4-DIMETHYLAMINO-2-(3-FLUOROPHENYL)-1-PHENYL-BUTAN-2-OL', '3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaR,betaS)-rel-', 'AC-28385', 'HY-14881', 'NS00069910', 'D09872', 'SR-05000022473', 'J-500265', 'Q1257318', 'SR-05000022473-1', 'R403323; TMC207; R207910', '(1R)-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2(S)-(1-naphthyl)-1-phenylbutan-2-ol', '(1R,2S)-1-(6-BROMO-2-METHOXYQUINOLIN-3-YL)-4-(DIMETHYLAMINO)-2-(NAPHTHALEN-1-YL)-1- PHENYLBUTAN-2-OL', '1-(1R)-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(2S)-(naphthalen-1-yl)-1-phenyl-butan-2-ol', '1-(6-bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(3-fluorophenyl)-1-phenyl-butan-2-ol', '3-QUINOLINEETHANOL, 6-BROMO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-.ALPHA.-1-NAPHTHALENYL-.BETA.-PHENYL-, (.ALPHA.S,.BETA.R)-', '3-Quinolineethanol, 6-Bromo-Alpha-(2-(Dimethylamino)Ethyl)-2-Methoxy-Alpha-1-Naphthalenyl-Beta-Phenyl-, (Alpha-S,Beta-R)-', 'rel-(1R,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'Sirturo', 'MFCD22628872', 'TMC207; R207910', 'Bedaquiline', 'Bedaquiline', '843663-66-1']	554.15689	5.647120000000006	positive	mcebio	pluskal_mce_1D1_N7_id
AVKZWCJNDWOBAM-ZJUUUORDSA-N	AVKZWCJNDWOBAM	NC(=O)C1CCCCC1C(=O)Nc1cc(Cl)c(Cl)cc1	NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)c(Cl)cc1	Lu AF21934	['Lu AF21934', '1445605-23-1', '(1S,2R)-N1-(3,4-dichlorophenyl)cyclohexane-1,2-dicarboxamide', '(1R,2S)-2-N-(3,4-dichlorophenyl)cyclohexane-1,2-dicarboxamide', 'SCHEMBL18037189', 'EX-A2416', 'VHC60523', 'MFCD22576450', 'AKOS030629539', 'AM80972', 'CS-6483', 'AC-36063', 'MS-24625', 'HY-100366', 'A901791', '(1S,2R)-N1-(3,4-Dichlorophenyl)-1,2-cyclohexanedicarboxamide', 'Lu AF21934', 'Lu AF21934', '1445605-23-1']	314.058883	2.8429900000000004	both	mcebio	pluskal_mce_1D1_N7_id
HEFNNWSXXWATRW-JTQLQIEISA-N	HEFNNWSXXWATRW	CC(C)Cc1ccc(C(C)C(=O)O)cc1	CC(C)Cc1ccc([C@H](C)C(=O)O)cc1	(S)-(+)-Ibuprofen	['(S)-(+)-Ibuprofen', 'DEXIBUPROFEN', '51146-56-6', '(S)-Ibuprofen', '(S)-2-(4-Isobutylphenyl)propanoic acid', 'S(+)-Ibuprofen', '(S)-(+)-2-(4-Isobutylphenyl)propionic acid', 'Seractil', 's-ibuprofen', 'd-Ibuproten', '(+)-(S)-p-Isobutylhydratropic acid', '(S)-(+)-4-Isobutyl-alpha-methylphenylacetic acid', 'Dexibuprofen (free acid)', 'S-(+)-ibuprofen', '(2S)-2-(4-isobutylphenyl)propanoic acid', 'MFCD00069289', 'CHEMBL175', 'NSC-759814', '671DKG7P5S', 'DTXSID9048724', 'CHEBI:43415', '51146-56-6 (free acid)', '(S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid', 'NCGC00016861-05', '(S)-2-(4-Isobutylphenyl)propionic acid', '(S)-2-(4-isobutyl-phenyl)-propionic acid', 'CAS-51146-56-6', 'S-(+)-2-(4-Isobutylphenyl)propionic acid', '(+)-Ibuprofen', 'Dexibuprofene', 'Dexibuprofeno', 'Dexibuprofenum', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (S)-', 'SMR000326688', 'Dexibuprofene [INN-French]', 'Dexibuprofenum [INN-Latin]', 'UNII-671DKG7P5S', 'Dexibuprofeno [INN-Spanish]', 'Atriscal', 'Dolomin', 'DexOptifen', 'd-Ibuprofen', 'Maxibufen Syr', 'Dexibuprofen [USAN:INN:BAN]', 'Maxibufen ER', 'ibuprofen-(S)', '(+)-Ibuprophen', '(2S)-2-[4-(2-Methylpropyl)phenyl]propionic acid; (S)-(+)-4-Isobutyl-alpha-methylphenylacetic acid; (S)-(+)-2-(4-Isobutylphenyl)propionic acid', '(s)(+)ibuprofen', 'S (+) Ibuprofen', '(s)(+) ibuprofen', '(+)-(S)-Ibuprofen', '(S)-(-)-Ibuprofen', 'Lopac-I-106', 'Prestwick0_000907', 'Prestwick1_000907', 'Prestwick2_000907', 'Prestwick3_000907', 'Lopac-I-4883', 'Dexibuprofen (USAN/INN)', 'DEXIBUPROFEN [INN]', 'DEXIBUPROFEN [USAN]', 'Lopac0_000654', 'SCHEMBL43531', 'BSPBio_000754', 'DEXIBUPROFEN [MART.]', 'MLS001066327', 'MLS001335879', 'MLS001335880', 'DEXIBUPROFEN [WHO-DD]', 'SPBio_002953', 'BPBio1_000830', 'DTXCID6028650', 'HEFNNWSXXWATRW-JTQLQIEISA-N', 'HMS1570F16', 'HMS2097F16', 'HMS2231C07', 'HMS3262C09', 'HMS3714F16', 'Pharmakon1600-01502363', 'Tox21_113141', 'Tox21_500654', 'BDBM50169047', 'HY-78131A', 'NSC759814', 'AKOS015890528', 'AKOS015994628', 'CCG-204740', 'CS-1393', 'DB09213', 'HS-0088', 'LP00654', 'NSC 759814', 'SDCCGSBI-0050633.P002', '(S)-2-(p-Isobutylphenyl)propionic acid', 'NCGC00015529-01', 'NCGC00015529-02', 'NCGC00015529-03', 'NCGC00015529-11', 'NCGC00016861-01', 'NCGC00016861-02', 'NCGC00016861-03', 'NCGC00016861-06', 'NCGC00016861-13', 'NCGC00094017-01', 'NCGC00094017-02', 'NCGC00094017-04', 'NCGC00261339-01', 'UNM-0000306099', 'AB00513957', 'AM20060649', 'EU-0100654', 'I-106', 'I0549', 'NS00098758', '(S)-(+)-Ibuprofen, ReagentPlus(R), 99%', '(s)-(+)-2-(4-isobutylphenyl) propionic acid', '(s)-(+)-4-isobutyl-a-methylphenylacetic acid', 'D03715', 'EN300-180104', 'O10202', 'AB00513957_07', 'A849905', 'Q420051', 'SR-01000075945', 'SR-01000761395', '(S)-?-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'Q-200941', 'Q-200942', 'SR-01000075945-1', 'SR-01000761395-2', 'BRD-K14965640-001-03-3', '(+)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'Z1508914616', '(alphaS)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (alphaS)-', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, (S)-', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (alphaS)- (9CI)', '(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid', 'Benzeneacetic acid,|A-methyl-4-(2-methylpropyl)-,(|AS)-', '(S)-(+)-Ibuprofen', '(S)-(+)-Ibuprofen', '51146-56-6']	206.13068	2.9637800000000007	missing	mcebio	pluskal_mce_1D1_N8_id
OSDLLIBGSJNGJE-UHFFFAOYSA-N	OSDLLIBGSJNGJE	Cc1cc(O)cc(C)c1Cl	Cc1cc(O)cc(C)c1Cl	chloroxylenol	['chloroxylenol', '4-Chloro-3,5-dimethylphenol', '88-04-0', 'PCMX', 'Dettol', '4-Chloro-3,5-xylenol', 'Benzytol', 'p-Chloro-m-xylenol', '2-Chloro-m-xylenol', '4-Chloro-m-xylenol', 'Ottasept', 'Desson', 'Espadol', 'Chloro-xylenol', 'Ottasept Extra', 'Husept Extra', 'parachlorometaxylenol', 'Willenol V', 'p-Chloro-3,5-xylenol', '3,5-Dimethyl-4-chlorophenol', 'Phenol, 4-chloro-3,5-dimethyl-', 'Chloroxylenolum', 'Chlorxylenolum', 'Cloroxilenol', 'Dettol, liquid antiseptic', '2-Chloro-5-hydroxy-m-xylene', 'Nipacide MX', 'Septiderm-Hydrochloride', 'Clorossilenolo', 'Parametaxylenol', 'RBA 777', '2-Chloro-5-hydroxy-1,3-dimethylbenzene', '4-Chloro-1-hydroxy-3,5-dimethylbenzene', 'Vionexus', 'Caswell No. 218', '3,5-Xylenol, 4-chloro-', 'Camel (pesticide)', 'Parachlorometoxylenol', 'NSC 4971', 'HSDB 7427', 'NSC-4971', 'Cloroxilenol [INN-Spanish]', 'EINECS 201-793-8', 'Chloroxylenolum [INN-Latin]', 'EPA Pesticide Chemical Code 086801', 'UNII-0F32U78V2Q', 'BRN 1862539', '4-chloro-3,5-dimethyl-phenol', 'DTXSID0032316', 'CHEBI:34393', 'AI3-08632', '0F32U78V2Q', '4-Chloro-3, 5-xylenol', 'DTXCID8012316', 'NSC4971', '4-Chloro-3,5-dimethylphenol;PCMX', 'Chloroxylenol [USAN:USP:INN:BAN]', 'NCGC00094614-03', 'CHLOROXYLENOL (II)', 'CHLOROXYLENOL [II]', 'Cloroxilenol (INN-Spanish)', 'Chloroxylenolum (INN-Latin)', 'CHLOROXYLENOL (MART.)', 'CHLOROXYLENOL [MART.]', 'CHLOROXYLENOL (USP-RS)', 'CHLOROXYLENOL [USP-RS]', 'Clorossilenolo [DCIT]', 'Chloroxylenol (USAN:USP:INN:BAN)', 'CHLOROXYLENOL (USP MONOGRAPH)', 'CHLOROXYLENOL [USP MONOGRAPH]', 'CAS-88-04-0', 'chlorxylenol', 'choroxylenol', 'dishwashing', 'Chemseptic', 'Chloroxyenol', 'Pearlescent', 'EcolabKeystone', 'Lagarde', 'Ayrtol', 'SyscoReliance', 'AloeGuard', 'Camel', 'Sysco', 'Ultra', 'hobby wash', 'PurKlenz', 'adriana Gold', 'Antiseptic Hand', 'Gold Antiseptic', 'PurSan', 'Smart Defender', 'VioNex', 'Maxim Assure', 'Micro-Aseptic', 'Skin Cleanser', 'Acute-Kare', 'Fresh Start', 'Golden Medicated', 'Klean-Hands', 'Medi-Hands', 'Tattoo Goo', 'Ultra Dish', '5-dimethylphenol', 'TenderLaven Hand', 'VioNex Towelette', 'CarrollCLEAN', 'Chemstation E2', 'Gold and Sudsy', 'Nipacide PX', 'Pro-Care', 'Rushing FAHS', 'Antimicrobial Foam', 'Ban-Aid', 'Hand Antibacterial', 'Hi-Tech', 'Lynx Antibacterial', 'Pink Antibacterial', 'Purgo Ultra PC', 'Servo-Stat P', 'Surgent Antiseptic', 'Zep Applaud AB', 'Clorox Lemon Dish', 'Germ A Stat', 'Kindest Kare Hand', 'Maxim FDF', 'Mosaic Lemon Hand', 'Antibacterial Green', 'PureBac Foam Wash', 'Chloroxylenol(USAN', 'Ecolab Clean Force', 'Kay McD', 'PCMX Hand Soap', 'Tricolan Hand Wash', 'LFG', 'SoftCIDE-ES', 'SunDrops 67', 'Antimicrobial 652', 'Clorox Antibacterial', 'Footbath Concentrate', 'Life Quality Liquid', 'Orange Chloroxylenol', 'PCMX, Hand Soap', 'CaseysDishwashingSoap', 'WhiskCare 362', 'WhiskCare 365', 'WhiskCare 367', 'AMERIWASH', 'Champion Ultra Clean', 'CHEMSTAR', 'CHLOROXYLENON', 'DERMAKLEEN', 'KLEENFOAM', 'Maxim Anti-Bacterial', 'Mosaic Lavender Hand', 'PALM', 'PCMX with Emollient', 'PERIGIENE', 'PMCX', 'SEPTISURGE', 'SOFTCIDE', 'CLEAR S plus L', 'Refresh PureBac Foam', '1012 Antimicrobial', 'Bright Solutions FDF', 'Chloroxylenol 0.3%', 'EcoCare 270', 'EcoCare 275', 'Medicated Lotion Soap', 'Saniwash Antimicrobial', 'KLENLII HAND', 'SOFT SADDLE', 'Ultima DET Antiseptic', 'Antiseptic Lotion Soap', 'Chloroxylenol (PCMX)', 'Disinfectant Hand Wash', 'ANTIMICROBIALSOAP', 'chloroxylenol 0.30%', 'Antimicrobial Hand Wash', 'Antiseptic Hand Cleaner', 'Asepso Sport Antiseptic', 'Spectrum_000138', 'Triton AB-741', '3, 4-chloro-', 'CharmTex Anti Bacterial', 'm-Xylenol, 4-chloro-', 'PLUS BRASEPT THD', 'Alpha BAC Stop E-2', 'FOMA Antimicrobial Foam', 'Heavy Duty Hand Cleaner', 'Para-chloro-meta-xylenol', 'Waxie Antibacterial Hand', 'HILLYARD AMB So ap', 'Antimicrobial Foam So ap', 'Antimicrobial Hand So ap', 'ZEP ROUND ONE AB', 'Antibacterial Hand Refill', 'Antibacterial White Pearl', 'Antiseptic Ltion Cleanser', 'Array Antiseptic Handwash', 'Chloroxylenol Green Apple', 'Derma CIDOL 2000', 'Genuine Joe Antibacterial', 'Great Value Orange Scent', 'HACCP Flat Top E-2', 'Handi-Kleen Antibacterial', 'Luxury Foam Antibacterial', 'Panrosa Antibacterial Bar', 'Publix Green Apple Scent', 'Spectrum2_000136', 'Spectrum3_000344', 'Spectrum4_000281', 'Spectrum5_000713', 'Tork Liquid Antibacterial', 'Clorox Oxi DishOxi Magic', 'Scarlet OilWound Dressing', 'Signature Home AB Orange', 'Soft and Silky Antiseptic', 'Alpet E2 Sanitizing Foam', 'Chloroxylenol (USP/INN)', 'Entiere Antibacterial Skin', 'FM-24 FOAMING', 'Grabpak Antibacterial Hand', 'Premium Foam Antibacterial', 'CHLOROXYLENOL [MI]', 'Puro Azul Awapuhi AntiBac', 'RENOWN Antibacterial Foam', 'Antibacterial Skin Cleanser', 'Bright Solutions antiseptic', 'Choice Liquid Antibacterial', 'Clear Choice Out of Sight', 'Florens Antiseptic Handsoap', 'Foaming Antibacterial Green', 'FOMA Antimicrobial Ltn Sp', 'GOJO Antimicrobial Ltn Sp', 'Inoderm Style Antibacterial', 'PC529 ULTREX', 'PC557 PALPON', 'QSC Antimicrobial Wash CM', 'Simplify Antibacterial Hand', 'Smart Foaming Antibacterial', 'Antibacterial BarBlue Cross', 'CHLOROXYLENOL [INN]', 'EXCELON Antimicrobial Foam', 'Osceola Supply Inc 6176', 'PRIMORY Antimicrobial Foam', 'REGIMEN ANTIMICROBIAL', 'smart way orange scent dish', '4-chloro-3,5dimethylphenol', 'AmeriDerm Antibacterial Wash', 'Dettol First Aid Antiseptic', 'Inoderm Choice Antibacterial', 'Novo ProSeries Antibacterial', 'Puresan Antibacterial Liquid', 'RENOWN Antimicrobial So ap', 'Safeguard Antibacterial Hand', 'ANTIMICROBIAL CLEANSER', 'CHLOROXYLENOL [HSDB]', 'CHLOROXYLENOL [INCI]', 'CHLOROXYLENOL [USAN]', 'EVERSOFT FOAMING HAND', 'PC511 ANTIMICROBIAL', 'Antibacterial Foam Hand Wash', 'Cleanslate Antibacterial Foam', 'Clorox Citrus and Sage Dish', 'High Five Antibacterial Hand', 'Lemon Drop Gentle Antiseptic', 'Puro Antibacterial Wash Foam', 'SCHEMBL34163', 'SIGNATRY Antimicrobial Foam', 'Ultra Dish Washing Detergent', 'BSPBio_002007', 'CHLOROXYLENOL [VANDF]', 'GOJO RICH PINK Ltion Sp', 'KBioGR_000802', 'KBioSS_000598', 'p-Chloro-3,5-dimethylphenol', 'SoftenSure Foam Antimicrobial', 'ALOEGUARD ANTIMICROBIAL', 'Dawn Ultra Antibacterial Hand', 'Kung Fu Panda Hand Sanitizer', 'LUCKYANTIBACTERIAL HAND', 'MLS000028592', 'Recovery Antiseptic Skin Prep', 'Ultra So-Soft Dish Detergent', 'BIDD:ER0218', 'Bright Solutions Antibacterial', 'DermaCen Antimicrobial-P Hand', 'DivK1c_000801', 'IRIS ANTIMICROBIAL HAND', 'PC537 E-2 BRUTE', 'SPECTRUM1500182', 'Asepso Aloe Scented Antiseptic', 'Bortek Antibacterial Hand Wash', 'DishWorksDish Detergent Liquid', 'Great Value Green Apple Scent', 'Irish Spring Antibacterial Bar', 'MICRELL Antibacterial Ltn Sp', 'Scott Antiseptic Skin Cleanser', 'Sierra Soft Antibacterial Wash', 'Soften Sure Foam Antimicrobial', 'SPBio_000212', 'WLN: QR DG C1 E1', 'CHLOROXYLENOL [WHO-DD]', 'Healthcare Antiseptic Towelette', 'McD Foaming Antibacterial Hand', '3, 5-Dimethyl-4-chlorophenol', 'Absorbine Hooflex Thrush Remedy', 'Antibacterial Hand Rose Scented', 'Antibacterial Skin Cleanser 82', 'Asepso Fresh Scented Antiseptic', 'Asepso Lemon Scented Antiseptic', 'CHEMBL398440', 'Dishwashing Liquid Orange Scent', 'GENERATIONS ANTIMICROBIAL', 'Panrosa Antibacterial Hand Rose', 'Hidocomo Antiseptic Disinfectant', 'RoyaLab Germ Away Antibacterial', 'ScottAntibacterial Skin Cleanser', 'Asepso Herbal Scented Antiseptic', 'GOJO Pink Antimicrobial Ltn Sp', 'HUSKY 505 Antiseptic Cleanser', 'Kleenex Antiseptic Skin Cleanser', 'SOMERSET Anti-Bac Hand So ap', 'ANTIMICROBIAL DRUG PRODUCT', 'ASEPSO ANTISEPTIC ORIGINAL', 'HMS502I03', 'KBio1_000801', 'KBio2_000598', 'KBio2_003166', 'KBio2_005734', 'KBio3_001227', 'KLEENEX E2 Foam Skin Cleanser', 'PowerClean Technologies CleanCare', 'PRIME SOURCE E2 Foam So ap', 'QSC TF Ambre Antibacterial Wash', 'D08AE05', 'FoamFresh Antibacterial Hand Wash', 'PCMX, Dishwashing and Hand Soap', 'PMCX, Handwashing and Hand Soap', 'Protex Complete Antibacterial Bar', 'RENOWN Antibacterial Foam So ap', 'Safeguard Antibacterial Hand Wash', 'Simple Hygiene Antibacterial Hand', 'Strike Bac Antibacterial Handsoap', 'SURGICAL SCRUB and HANDWASH', 'Victoria Bay Anti-Bacterial Hand', 'Zep E-2 Hand Sanitizing Cleaner', 'Antibacterial Green hand sanitizer', 'DELICARE ANTIBACTERIAL HAND', 'NINDS_000801', 'Reliable E2 Luxury Foam Handwash', 'Antimicrobial Antiseptic Hand Wash', 'ARRAY Anitbacterial Foam Handwash', 'CleanGenic Antibacterial Foam Hand', 'DC berry scented hand sanitizer01', 'DTXSID901015374', 'health care personnel handwashBerry', 'health care personnel handwashPeach', 'HMS1920K19', 'HMS2091C22', 'HMS2233N06', 'HMS3369I18', 'MB apple scented hand sanitizer01', 'Pharmakon1600-01500182', 'QSC Foam Fresh Antimicrobial Hand', 'T-CHEM ANTI-MICROBIAL HAND', 'Clorox Fraganzia Antibacterial Hand', 'Clothing and Household Disinfectant', 'GOJO E2 Foam Handwash with PCMX', 'Novo ProSeries AntibacterialFoaming', 'Publix Ultra Dish Detergent Orange', 'RENOWN Antibacterial Foam Cleanser', 'Royal Antibacterial Foam Hand Wash', 'Saniwash Antimicrobial Foaming Hand', 'Servo-Stat P Antiseptic Hand Wash', 'Soft Care Antiseptic Skin Cleanser', 'Winning Hands Premium Antibacterial', '4-Chloro-3,5-dimethylphenol purum', 'COMPLIANCE DISHWASHING LIQUID', 'HY-B1414', 'Personal CAREANTIBACTERIAL HAND', 'PowerHouseULTRA DISH Antibacterial', 'Antimicrobial Foam So ap with PCMX', 'GOJO PCMX E-2 Sanitizing Ltn Sp', 'MICRELL Antibacterial Foam Handwash', 'OPI Antiseptic Foaming Hand Cleaner', 'PARACHLOROMETOXYLENOL [VANDF]', 'Tox21_111305', 'Tox21_302047', 'UNISOURCE Peach Antimicrobial Foam', 'WYANDOTTE SANIFECT FOAM-E II', 'AC-265', 'Antibacterial Hand Soap Chloroxylenol', 'CCG-38943', 'Clean Xpress Antiseptic Hand Cleaner', 'First Street Antimicrobial Hand Wash', 'MFCD00002324', 'NSC756683', 's4518', 'SCOTT Antiseptic Foam Skin Cleanser', 'TOUGH GUY Antimicrobial Foam So ap', '4-Chloro-3,5-dimethylphenol, 99%', 'ACQUAINT Antibacterial Foam Handwash', 'BOARDWALK Antibacterial Ltion So ap', 'Echo FRESH HWL Antiseptic Hand wash', 'FOAMING ALOEGUARD ANTIMICROBIAL', 'FoamyIQ Healthcare Personnel Handwash', 'GREAT II LOTIONIZED ANTISEPTIC', 'Green Antibacterial Dish and HandSoap', 'health care personnel handwashLavender', 'Kroger Antibacterial Green Apple Hand', 'OTC ANTIMICROBIAL DRUG PRODUCT', 'Professional Choice Gold Hand Cleaner', 'Scrub-In Surgical Scrub Brush/Sponge', 'SIGNATRY Ultra Antimicrobial Ltn Sp', 'TOUGH GUY Antimicrobial Ltion So ap', 'Victoria Bay Soft Touch Antibacterial', 'AKOS009159132', 'Antibacterial Hand Green Apple Scented', 'Antibacterial Hand Shea Butter Scented', 'BOARDWALK Antibacterial Foam Handwash', 'GOJO RICH PINK Antibacterial Ltn Sp', 'Orange Antibacterial Dish and HandSoap', 'Panrosa Antibacterial Hand Green Apple', 'PRO-LINK Foaming Antimicrobial So ap', 'Simple Hygiene Antibacterial Foam Hand', 'Tox21_111305_1', 'Triple S Gentle Antibacterial Cleanser', 'Absorbine HooflexTherapeutic Conditioner', 'Acute-KareHealthcare Personnel Handwash', 'Antibacterial HandSoap with Moisturizer', 'CS-4912', 'DB11121', 'DON Luxury Foam Antibacterial Handwash', 'health care personnel handwashAloe Vera', 'health care personnel handwashStrawberry', 'Kindest Kare HandAntimicrobial Handwash', 'NSC-756683', 'UNISOURCE Foaming Antimicrobial So ap', 'AFFEX Antimicrobial Foaming Hand So ap', 'AFFEX Foaming Antimicrobial Hand So ap', 'Clorox Antibacterial Hand-Coconut Water', 'COCONUT GINGER ANTIBACTERIAL HAND', 'GRAND TOUCH Antimicrobial Ltion So ap', 'IDI1_000801', 'Meringue Foaming Dye Free Antibacterial', 'PRIME SOURCE Antibacterial Hand So ap', 'PRIME SOURCE Antimicrobial Foam So ap', 'PRIME SOURCE Antimicrobial Hand So ap', 'Primory Clean Skin Antibacterial Ltn Sp', 'Puresan Antibacterial Foaming Hand Wash', 'QSC ASSIST Antimicrobial Hand Cleanser', 'Reliable Gold Antimicrobial Ltion So ap', 'SANITAXE ANTIBACTERIAL AMBER HAND', 'Servo-Stat P Foam Antiseptic Hand Wash', 'Soft Care Antibacterial-Antiseptic Hand', 'Soft Care Defend Antibacterial Handwash', 'Wegmans Ultra Dishwashing Liquid Orange', 'American Raven ANTIBACTERIAL Dish Soap', 'Clorox Antibacterial Hand-Citrus Blossom', 'Clorox HealthCare AloeGuard Antimicrobial', 'DAYCON Antibacterial Foaming Hand So ap', 'health care personnel handwashFresh Melon', 'NCGC00094614-01', 'NCGC00094614-02', 'NCGC00094614-04', 'NCGC00094614-06', 'NCGC00094614-07', 'NCGC00255257-01', 'NICHOLS Luxury Antimicrobial Foam So ap', 'PRIME SOURCE Antibacterial Ltion So ap', 'Radiance Antibacterial Citrus Scent Hand', 'Symmetry Antimicrobial Foaming Hand Wash', 'USEPA/OPP Pesticide Code:  086801', 'Antibacterial Hand Milk and Honey Scented', 'Dawn Ultra Antibacterial HandOrange Scent', 'EVERSOFT FOAMING HANDANTI-BACTERIAL', 'Frozen raspberry scented hand sanitizer01', 'Genlabs Strike Bac Antibacterial Handsoap', 'GOJO Gold and Klean Antimicrobial Ltn Sp', 'Good Care Sterile Scrub Brush with PCMX', 'KELSAN Antimicrobial Ltion Skin Cleanser', 'Kroger ANTIBACTERIAL Orange Scent HAND', 'KSS CLEAN HANDS ANTISEPTIC CLEANER', 'Lite nFoamy Healthcare Personnel Handwash', 'LS-13415', 'Sani Mango Antiseptic Hand and Body Wash', 'SMR000059157', 'TOUGH GUY Antibacterial Foam Hand So ap', 'DISHWASHING DETERGENT JUNIPER FOREST', 'Drummond American Trade Wind Antimicrobial', 'FoamFresh Dye Free Antibacterial Hand Wash', 'Frozen bubble gum scented hand sanitizer01', 'Global Household Antibacterial Hand Orange', 'Handi-Kleen AntibacterialFoaming Hand Wash', 'HI-VALU Antimicrobial Foaming Hand So ap', 'HILLYARD Clean Assist Antibacterial So ap', 'SBI-0051310.P003', 'WAXIECARE Pink Antibacterial Ltion So ap', 'CHECK THIS OUT DISHSOAP ORANGE SCENT', 'CLASSIC TOUCH Foaming Antimicrobial So ap', 'DON Antibacterial Blue Floral Foam Handwash', 'GOJO Antimicrobial Foam Handwash with PCMX', 'High Foaming Antiseptic Hand and Body Wash', 'Hillyard Citrus Fresh Antimicrobial Foaming', 'Individual AntibacterialLotion Skin Cleanser', 'Mckesson Hand Cleanse and Soothe with Aloe', 'NAMICO ANTISEPTIC HAND CLEANER 557', 'OPS RANCH HAND ANTIBACTERIAL FOAMING', 'Rinse-Free Antibacterial Hand Sanitizer Gel', 'BioMiracle staysafe ANTIBACTERIAL HANDSoap', 'BRIGHT SOLUTIONS Antimicrobial Foam So ap', 'DON Sensi-Derm Plus Antibacterial Ltn So ap', 'Essential Everyday Dishwashing Liquid Orange', 'FT-0618059', 'HILLYARD D.G.A. Plus Antimicrobial So ap', 'Lynx LX0864 peachy-foam antiseptic handsoap', 'North Woods Supreme Antiseptic Hand Cleanser', 'NS00010134', 'Soft Care Defend Foam Antibacterial Handwash', 'American Raven Ultra ANTIBACTERIAL DishSoap', 'EN300-39884', 'EXTENDED CARE Foaming Antimicrobial Handwash', 'Franklin cleaning technology antibacterial hand', 'Personal Care Antibacterial HandCoconut Ginger', 'PRO-LINK OPTIMUM Foaming Medicated Handwash', 'Radiance Antibacterial Green Apple Scent Hand', 'Satin Foam High Foaming Antiseptic Hand Wash', 'Wegmans Ultra Dishwashing Liquid Orange Scent', 'BRIGHT SOLUTIONS Foaming Antimicrobial So ap', 'COASTWIDE PROFESSIONAL Antibacterial Hand Sp', 'D03473', 'HEALTH SMART ANTIBACTERIAL HAND ORIGINAL', 'HighMark Professional Pink Antimicrobial Ltn Sp', 'HILLYARD NT Peach Antimicrobial Foam Cleanser', 'Panrosa Antibacterial Hand Green Milk and Honey', 'PRIME SOURCE Antimicrobial Foaming Hand So ap', 'PRO-LINK Free Hands Antibacterial Foam So ap', 'PRO-LINK OPTIMUM Foaming Antimicrobial So ap', 'ProPower Originals Antimicrobial Foaming So ap', 'PROVON Antimicrobial Ltn Sp with 0.3% PCMX', 'Safeguard Antibacterial Hand WashNotes of Aloe', 'Sani Foam Mango Antiseptic Hand and Body Wash', 'AB00051942_07', 'Berkley Jensen Dishwashing and Antibacterial Hand', 'Brookstone Aloe Hypoallergenic Antibacterial Hand', 'Dawn Ultra Antibacterial HandApple Blossom Scent', 'GLOBAL CARE 15OZ GOLD ANTIBACTERIAL HAND', 'Healthy Hands Aloe Antiseptic Hand and Body Wash', 'Highmark Professional Antibacterial Foam Handwash', 'Inhibit II High Foaming Antiseptic Hand Cleaner', 'Medicascrub High Foaming Antiseptic Hand Cleaner', 'Perfecto Tricolan Healthcare Personnel Hand Wash', 'PRO-LINK Prestige Antibacterial Gold Hand So ap', 'PROVON Foaming Antimicrobial Handwash with PCMX', 'PURELL HEALTHY SP PCMX E2 Antimicrobial Foam', 'Safeguard Antibacterial Hand WashNotes of Citrus', 'Suds High Foaming Antiseptic Hand and Body Wash', 'A842444', 'BRIGHTON PROFESSIONAL Antibacterial Hand So ap', 'CLASSIC TOUCH Foaming Antimicrobial Ltion So ap', 'COMPANIONS Luxury Foam Hand So ap, Antimicrobial', 'PURELL Healthy Sp Antibacterial Ltn Sp with PCMX', 'Q426460', 'Safeguard Antibacterial Hand WashFresh Clean Scent', 'Southern Soft Luxury Foam Antibacterial Hand Wash', 'SR-01000778359', 'TOUGH GUY 821 Antimicrobial Liquid Ltion So ap', 'UNISOURCE Septophene Antibacterial Ltion Cleanser', 'Antibacterial Skin Rain Forest Extract From Entiere', 'Brookstone Coconut Hypoallergenic Antibacterial Hand', 'Clorox Antibacterial Hand-Wild Lavender and Vanilla', 'Compliance Dishwashing Liquid and Antibacterial Hand', 'FIKES Foaming Anti-Microbial Food Service Hand Wash', 'Freshands Premium Foamy Antibacterial Handsoap 6876', 'GLOBAL CARE 15OZ ORIGINAL ANTIBACTERIAL HAND', 'GOJO E2 Foam Sanitizing S oap Chloroxylenol Liquid', 'Harmony High Foaming Antiseptic Hand and Body Wash', 'PURELL HEALTHY SP 0.5pct PCMX Antimicrobial Foam', 'SR-01000778359-2', '4-Chloro-3,5-dimethylphenol, purum, >=98.0% (T)', '4-Chloro-3,5-xylenol, 4-Chloro-sym-m-xylenol, PCMX', 'Altra Antimicrobial Foaming Hand Wash with 0.3% PCMX', 'BRD-K17223896-001-02-7', 'BRD-K17223896-001-06-8', 'Clorox Antibacterial Hand-Cherry and Magnolia Blossom', 'GLOBAL CARE 7.5OZ ORIGINAL ANTIBACTERIAL HAND', 'Global Household Antibacterial Green Apple Fresh Scent', 'Hand Guard High Foaming Antiseptic Hand and Body Wash', 'Handtastic Foamy Mango Antiseptic Hand and Body Wash', 'HEALTH SMART ANTIBACTERIAL HAND CUCUMBER MELON', 'HEALTH SMART ANTIBACTERIAL HAND SPRING RAIN H S', 'HILLYARD D.G.A. Plus Foam Antimicrobial Hand So ap', 'HUSKY 510 Anti-Microbial Food Service Hand Cleaner', 'Lynx Foamy PCMX Antiseptic Hand and Body Wash 6876', 'BRIGHTON PROFESSIONAL Antibacterial Foaming Hand So ap', 'BRIGHTON PROFESSIONAL Premium Antibacterial Foam So ap', 'Brookstone Clear Fresh Hypoallergenic Antibacterial Hand', 'Brookstone Lemon Zest Hypoallergenic Antibacterial Hand', 'F0001-2183', 'FresHands Instant Foaming Antiseptic Hand and Body Wash', 'GOJO Ultra Mild Antimicrobial Ltn Sp with Chloroxylenol', 'HEALTH SMART ANTIBACTERIAL HAND LAVENDER CHAMOMILE', 'HEALTH SMART ANTIBACTERIAL HAND SWEET PEA ORCHID', 'Highmark Professional Luxury Foam Antibacterial Handwash', 'Highmark Professional Premium Foam Antibacterial Handwash', 'PIONEER ECLIPSE TOUCHE FOAMING ANTIBACTERIAL GREEN', 'PROVON Foaming Antimicrobial Handwash with Moisturizers', 'Z405702410', 'First Street Dishwasing Concentrate and Antimicrobial Hand', 'GLOBAL CARE 7.5OZ ANTIBACTERIAL HAND CUCUMBER MELON', 'GLOBAL CARE 7.5OZ ANTIBACTERIAL HAND SWEETPEA ORCHID', 'GLOBAL HOME CARE 19OZ ANTIBACTERIAL DISH DETERGENT', 'Highmark Professional Gold and Clean Antimicrobial Ltn Sp', 'ADVANTAGE CHEMICAL Premium Antibacterial Foaming Hand So ap', 'Chloroxylenol, British Pharmacopoeia (BP) Reference Standard', 'GENUINE JOE Cleaning Supplies Antibacterial Foam So ap Refill', 'GLOBAL HOME CARE 19OZ LEMON ANTIBACTERIAL DISH DETERGENT', 'GOJO Antibacterial Luxury Foam Handwash Chloroxylenol Liquid', 'GOJO Premium Foam Antibacterial Handwash Chloroxylenol Liquid', 'LX0380 Lynx glacier fresh Antiseptic Hand and Body Wash 6380', 'Mango Select High Foaming Antiseptic Hand and Body Wash 6876', 'PRIME SOURCE Antimicrobial Foaming Hand So ap w/Chloroxylenol', 'PURELL Healthcare HEALTHY SP 0.5pct PCMX Antimicrobial Foam', 'Reliable Luxury Foam Antimicrobial Handwash Fresh Fruit Scent', 'Antibacterial Foamy Mango High Foaming Antiseptic Hand and Body Wash', 'Berkley Jensen Dishwashing and Antibacterial HandGreen Apple Scent', 'Chloroxylenol, United States Pharmacopeia (USP) Reference Standard', 'Great Value ULTRA DISH Liquid Antibacterial HANDSOAP crisp apple', 'April Bath and Shower Cucumber Melon Scented Hand Sanitizer Anti-Bacterial', 'April Bath and Shower Sweet Blossom Scented Hand Sanitizer Anti-Bacterial', 'April Bath and Shower Warm Vanilla Scented Hand Sanitizer Anti-Bacterial', 'Dishwashing Liquid and Antibacterial HandOrange Scent Ultra concentrated', 'InChI=1/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H', 'Chloroxylenol, Pharmaceutical Secondary Standard; Certified Reference Material', 'PURELL Food Processing HEALTHY SP 0.5pct PCMX Antimicrobial E2 Foam Handwash', '1407521-66-7', 'Chloroxylenol-[d6]', 'Para Chloro Meta Xylenol (PCMX)', 'STL183324', 'DB-028803', 'A16004', '4-Chloro-3,5-dimethylphenol; PCMX', 'chloroxylenol', 'Chloroxylenol', '88-04-0']	156.034193	2.09061	missing	mcebio	pluskal_mce_1D1_N8_id
SIMWTRCFFSTNMG-AWEZNQCLSA-N	SIMWTRCFFSTNMG	CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1	CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1	Eperezolid	['Eperezolid', '165800-04-4', 'U-100592', 'C460ZSU1OW', 'PNU 100592', 'U-100,592', 'Acetamide, N-((3-(3-fluoro-4-(4-(hydroxyacetyl)-1-piperazinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-, (S)-', 'Acetamide, N-((3-(3-fluoro-4-(4-(hydroxyacetyl)-1-piperazynyl)phenyl)- 2-oxo-5-oxazolidinyl)methyl)-, (S)-', 'N-(((S)-3-(3-fluoro-4-(4-glycoloyl-1-piperazinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide', 'Eperezolid [USAN]', 'N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide', '(S)-N-((3-(3-fluoro-4-(4-(2-hydroxyacetyl)piperazin-1-yl)phenyl)-2-oxooxazolidin-5-yl)methyl)acetamide', 'Eperezolid [USAN:INN]', 'UNII-C460ZSU1OW', 'PNU100592', 'N-[[(S)-3-[3-fluoro-4-(4-glycoloyl-1-piperazinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide', 'U 100592', 'EPEREZOLID [INN]', 'Eperezolid (USAN/INN)', 'EPEREZOLID [WHO-DD]', 'CHEMBL47955', 'SCHEMBL186562', 'GTPL10803', 'DTXSID50168028', 'SIMWTRCFFSTNMG-AWEZNQCLSA-N', 'EX-A5272', 'BDBM50433368', 'AKOS015951014', 'comound 2 [PMID: 23584544]', 'NCGC00378601-01', 'HY-10393', 'MS-26621', 'PNU-100592PNU-100592', 'NS00125311', 'D04017', 'U100592', 'Q1346746', '(S)-N-[[3-[3-Fluoro-4-[4-(hydroxyacetyl)-1 -piperazinyl]-phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide', '(S)-N-[[3-[3-Fluoro-4-[4-(hydroxyacetyl)-1-piperazinyl]-phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide', '(S)-N-[[3-[3-fluoro-4-[4-(hydroxyacetyl)-1-piperazinyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide', 'N-((3-(3-fluoro-4-(N-1-(4-hydroxyacetyl)piperazinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide', 'N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide', 'PNU-100592', 'Eperezolid', 'Eperezolid', '165800-04-4']	394.165248	-0.8333199999999983	both	mcebio	pluskal_mce_1D1_N8_id
GCFBRXLSHGKWDP-XCGNWRKASA-N	GCFBRXLSHGKWDP	CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O	cefoperazone	['cefoperazone', '62893-19-0', 'Cefobid', 'Cefoperazono', 'Cefoperazonum', 'Medocef', 'Cefob', 'Cefoperazone dihydrate', 'Peracef', 'Cefoperazone acid', 'Cefoperazone (Cefobid)', 'CHEBI:3493', 'Cefoperazine', 'Cefoperazone (sodium salt)', 'Cefoperazone (INN)', 'MFCD00865067', '7U75I1278D', '62893-20-3', 'Cefobid (TN)', 'CEFOPERAZONE [INN]', 'Cefoperazonum [INN-Latin]', 'Cefoperazono [INN-Spanish]', '(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinylcarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'Cefozon', '(6R,7R)-7-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefoperazone [INN:BAN]', 'Bioperazone', 'Cefoperazon', 'Myticef', 'Pathozone', 'UNII-7U75I1278D', 'Cefoperazone,(S)', 'EINECS 263-749-4', 'BRN 0603333', 'CP 52640', 'Prestwick0_000327', 'Prestwick1_000327', 'Prestwick2_000327', 'Prestwick3_000327', 'CEFOPERAZONE [MI]', 'CEFOPERAZONE [VANDF]', 'Peracef [veterinary] (TN)', 'SCHEMBL37056', 'BSPBio_000333', 'BIDD:GT0677', 'CEFOPERAZONE [WHO-DD]', 'SPBio_002254', 'BPBio1_000367', 'CHEMBL507674', 'DTXSID2022759', 'GTPL12025', 'HMS2090M09', 'HY-B0210', 'BDBM50390999', 's1611', 'AKOS015895629', 'CCG-270325', 'DB01329', 'NCGC00179599-01', '(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'AS-13298', 'C2768', 'Cefoperazone 1000 microg/mL in Acetonitrile', 'NS00098776', 'SW198793-3', 'C-2485', 'C06883', 'D07645', 'EN300-6733818', 'Cefoperazone, Antibiotic for Culture Media Use Only', 'Q2325775', 'BRD-K02292852-335-03-1', 'Z2242164637', '(6R,7R)-7-((R)-2-(4-ETHYL-2,3-DIOXO-1-PIPERAZINECARBOXAMIDO)-2-(P-HYDROXYPHENYL)ACETAMIDO-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6r,7r)-7-[[(2r)-2-[[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl] amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1h-tetrazol-5-yl) sulfanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((((4-ETHYL-2,3-DIOXO-1-PIPERAZINYL)CARBONYL)AMINO)(4-HYDROXYPHENYL)ACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO, (6R-(6.ALPHA.,7.BETA.(R*)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6-alpha,7-beta(R*)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,(6R,7R)-', '7beta-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-3,4-didehydrocepham-4-carboxylic acid', 'sodium,(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CP 52640-2', 'cefoperazone', 'Cefoperazone (sodium salt)', '62893-20-3']	645.142401	-1.737129999999994	both	mcebio	pluskal_mce_1D1_N8_id
FYMHQCNFKNMJAV-HOTGVXAUSA-N	FYMHQCNFKNMJAV	N#Cc1c2c(cc(F)c1N1CC3NCCOC3C1)c(=O)c(C(=O)O)cn2C1CC1	N#Cc1c2c(cc(F)c1N1C[C@@H]3NCCO[C@H]3C1)c(=O)c(C(=O)O)cn2C1CC1	Finafloxacin	['Finafloxacin', '209342-40-5', 'Xtoro', 'gastrochinolon', 'gastroquinolone', 'D26OSN9Q4R', 'Finafloxacin [INN]', 'AL-60371', 'CHEBI:85176', 'UNII-D26OSN9Q4R', 'DTXSID10175096', 'Finafloxacin (INN)', '8-cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'AL60371', 'BAY35-3377', '(-)-8-Cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)-1,4-oxazin-6(2H)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '3-Quinolinecarboxylic acid, 8-cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b]-1,4-oxazin-6(2H)-yl]-1,4-dihydro-4-oxo-', '7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid', 'finafloxacine', 'finafloxacino', 'finafloxacinum', '3-Quinolinecarboxylic acid, 8-cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)-1,4-oxazin-6(2H)-yl)-1,4-dihydro-4-oxo-', '8-Cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)(1,4)oxazin-6(2H)-yl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '8-cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)(1,4)oxazin-6(2H)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '8-Cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '8-cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Xtoro (TN)', 'FINAFLOXACIN [MI]', 'FINAFLOXACIN [WHO-DD]', 'SCHEMBL1002869', 'CHEMBL1908370', 'DTXCID5097587', 'GTPL10809', 'FYMHQCNFKNMJAV-HOTGVXAUSA-N', 'FINAFLOXACIN [ORANGE BOOK]', 'BCP23882', 'Xtoro;7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid', 'AKOS027422437', 'CS-5557', 'DB09047', 'NCGC00510315-02', '(-)-8-Cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)-1,4-oxazin-6(2H)-yl)-4-oxo-1', 'AC-29291', 'HY-13451', 'MS-26731', 'NS00069716', 'D10575', 'EN300-18167156', 'Q21011229', '3-Quinolinecarboxylic acid,8-cyano-1-cyclopropyl-6-fluoro-7-[(4as,7as)-hexahydropyrrolo[3,4-b]-1,4-oxazin-6(2H)-yl]-1,4-dihydro-4-oxo-', '7-[(4aS, 7aS)-3, 4, 4a, 5, 7, 7a-hexahydro-2H-pyrrolo[3, 4-b][1, 4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid', '7-[(4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '8-cyano-1-cyclopropyl-6-fluoro-7-((1S,6S)-2-oxa-5,8-diazabicyclo[4.3.0]non-8-yl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', '8-Cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)-1,4-oxazin-6(2H)-yl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', '7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid,hydrochloride', 'Finafloxacin', 'Finafloxacin', '209342-40-5']	398.139033	1.20382	both	mcebio	pluskal_mce_1D1_N8_id
OZGNYLLQHRPOBR-DHZHZOJOSA-N	OZGNYLLQHRPOBR	CN(CC=Cc1ccccc1)Cc1cccc2ccccc12	CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12	Naftifine	['Naftifine', '65472-88-0', 'Naftifin', 'Naftifinum', 'Naftifina', 'Naftifina [INN-Spanish]', '(E)-N-Cinnamyl-N-methyl-1-naphthalenemethylamine', 'Naftifinum [INN-Latin]', 'Naft-500', 'UNII-4FB1TON47A', '4FB1TON47A', '(E)-N-Cinnamyl-N-methyl-1-naphthylmethylamin', 'Naftifine (INN)', '(E)-N-Cinnamyl-N-methyl-1-naphthalinmethylamin', 'CHEBI:7451', '(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine', 'CHEMBL626', 'AW-105-843', 'DTXSID6048545', '1-Naphthalenemethanamine, N-methyl-N-(3-phenyl-2-propenyl)-, (E)-', 'NAFTIFINE [INN]', '(E)-Naftifine', 'Naftifinum (INN-Latin)', 'Naftifina (INN-Spanish)', 'Naftifine [INN:BAN]', 'trans-N-cinnamyl-N-methyl-(1-naphthylmethyl)amine', '(2E)-N-methyl-N-(1-naphthylmethyl)-3-phenylprop-2-en-1-amine', '1-Naphthalenemethanamine, N-methyl-N-(3-phenyl-2-propenyl)-, (Z)-', '(E)-N-methyl-N-(1-naphthylmethyl)-3-phenyl-prop-2-en-1-amine', 'NAFTIFINE [MI]', 'Prestwick2_001063', 'Prestwick3_001063', 'NAFTIFINE [VANDF]', 'SN 105-843', 'NAFTIFINE [WHO-DD]', 'SCHEMBL49141', 'BSPBio_001046', 'BPBio1_001152', 'SCHEMBL3692459', 'DTXCID6028101', 'CHEBI:93305', 'D01AE22', 'OZGNYLLQHRPOBR-DHZHZOJOSA-N', 'BDBM50170647', 'AKOS025310693', 'N-Methyl-N-(1-naphthyl methyl)-3-phenyl-2-propen-1-amine(E), hydrochloride', 'NCGC00179332-01', 'AC-22577', 'AB00514711', 'NS00000659', 'C08071', 'D08245', 'AB00514711_07', 'AB00514711_08', 'A934003', 'EN300-18563888', 'Q413586', 'Methyl-naphthalen-1-ylmethyl-(3-phenyl-allyl)-amine', 'BRD-K43813806-003-01-0', 'BRD-K74141488-003-03-9', 'Methyl-naphthalen-1-ylmethyl-((E)-3-phenyl-allyl)-amine', 'methyl[(naphthalen-1-yl)methyl](3-phenylprop-2-en-1-yl)amine', 'STL483692', 'N-(3-Phenylallyl)-N-methylnaphthalene-1-methaneamine', '(2E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine', '65473-14-5', 'Naftifine (hydrochloride)', 'NAFTIFINE HYDROCHLORIDE', 'Naftifine HCl', 'Naftin', 'Exoderil', 'Naftifungin', 'Naftifine, HCl', 'AW 105-843', '(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine hydrochloride', 'AW 105843', 'NSC-760068', 'NAFT900', 'CHEBI:7452', 'NAFT-900', 'DTXSID2045496', '25UR9N9041', 'N-trans-Cinnamyl-N-methyl-(1-naphthylmethyl)amine Hydrochloride', 'DTXCID0025496', '65473-14-5 (HCl); 65472-88-0 (free base).', '(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine;hydrochloride', 'Naftifinehydrochloride', 'Naftifine hydrochloride [USAN]', 'Suadian', 'SN 105843', 'UNII-25UR9N9041', 'Naftin hydrochloride', 'Naftifine hydrochloride [USAN:USP]', 'MFCD00059047', 'Naftin (TN)', '(E)-N-Cinnamyl-N-methyl-1-naphthalenemethylamine hydrochloride', 'NCGC00016908-01', '(E)-N-methyl-N-(1-naphthylmethyl)-3-phenyl-2-propen-1-amine- hydrochloride', 'CAS-65473-14-5', 'SureCN1649698', 'SCHEMBL41356', 'MLS002154136', 'Naftifine Hydrochloride ,(S)', 'Naftifine hydrochloride (USP)', 'NAFT-600', 'SCHEMBL4932462', 'CHEMBL1200493', 'HY-B0518A', 'HMS1571E08', 'Pharmakon1600-01505446', 'BCP07446', 'NAFTIFINE HYDROCHLORIDE [MI]', 'Tox21_110677', 'NSC760068', 's3156', 'AKOS015895211', 'Tox21_110677_1', 'AC-1120', 'CCG-213447', 'NAFTIFINE HYDROCHLORIDE [MART.]', 'NAFTIFINE HYDROCHLORIDE [VANDF]', 'NSC 760068', '1-Naphthalenemethanamine, N-methyl-N-(3-phenyl-2-propenyl)-, hydrochloride, (E)-', '1-Naphthalenemethanamine, N-methyl-N-[(2E)-3-phenyl-2-propenyl]-,hydrochloride', 'NAFTIFINE HYDROCHLORIDE [USP-RS]', 'NAFTIFINE HYDROCHLORIDE [WHO-DD]', 'NCGC00179332-03', 'AS-13296', 'SMR001233443', 'SN-105843', 'C1162', 'NAFTIFINE HYDROCHLORIDE [ORANGE BOOK]', 'NAFTIFINE HYDROCHLORIDE [USP IMPURITY]', 'C08072', 'D00883', 'NAFTIFINE HYDROCHLORIDE [USP MONOGRAPH]', 'A835130', 'SR-01000838853', 'SR-01000838853-2', 'Naftifine hydrochloride 100 microg/mL in Acetonitrile', 'Q27107497', '(E)-N-CINNAMYL-N-METHYL(1-NAPHTHYLMETHYL)AMINE HYDROCHLORIDE', 'N-Methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine hydrochloride', 'Naftifine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(E)-N-methyl-N-(1-naphthalenylmethyl)-3-phenyl-2-propen-1-amine hydrochloride', '(E)-N-METHYL-N-(3-PHENYL-2-PROPENYL)-1-NAPHTHALENEMETHANAMINE HYDROCHLORIDE', '(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenyl-prop-2-en-1-amine hydrochloride', 'Naftifine', 'Naftifine (hydrochloride)', '65473-14-5']	287.1674	4.447160000000004	positive	mcebio	pluskal_mce_1D1_N8_id
HZZVJAQRINQKSD-PBFISZAISA-N	HZZVJAQRINQKSD	O=C(O)C1C(=CCO)OC2CC(=O)N21	O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21	CLAVULANIC ACID	['CLAVULANIC ACID', 'Clavulanate', '58001-44-8', 'Acido clavulanico', 'Acide clavulanique', 'Clavulansaeure', 'Antibiotic MM 14151', 'acidum clavulanicum', 'MM 14151', '(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'BRL-14151', 'Serdaxin', 'Sodium Clavulanate', 'BRL 14151', 'Clavulanate acid', 'clavulonic acid', 'CHEBI:48947', 'Acidum clavulanicum [INN-Latin]', 'rx-10100', '(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'EINECS 261-069-2', '3008-B', 'BRN 0787059', 'Clavulanic acid (INN)', 'UNII-23521W1S24', 'CHEMBL777', '(Z)-(2R,5R)-3-(2-Hydroxyethyliden)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptan-2-carbonsaeure', '23521W1S24', 'DTXSID2022830', 'Clavulansaeure [INN]', '4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R-(2-alpha,3Z,5-alpha))-', 'CLAVULANIC ACID [INN]', 'CLAVULANATE LITHIUM', 'CLAVULANIC ACID (MART.)', 'CLAVULANIC ACID [MART.]', 'Acidum clavulanicum (INN-Latin)', 'Clavulox', 'Clavulinic Acid', 'Acide clavulanique [INN-French]', 'Acido clavulanico [INN-Spanish]', 'Clavulox (TN)', '(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', 'Clavulanic acid [INN:BAN]', 'Clavulanateacid', 'Clavulansaure', 'BRL14151', '4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R-(2alpha,3Z,5alpha))', 'Epitope ID:117130', 'CLAVULANATE [VANDF]', 'SCHEMBL6093', 'SCHEMBL34260', 'BSPBio_002430', 'CLAVULANIC ACID [MI]', 'DTXCID702830', 'GTPL11128', 'CLAVULANIC ACID [WHO-DD]', 'HY-A0256', 'BDBM50021959', 'AKOS016009164', 'DB00766', 'NCGC00188985-01', '4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R,3Z,5R)-', 'MS-23077', 'SBI-0206779.P001', 'CS-0017600', 'NS00068017', 'C06662', 'D07711', 'EN300-7431555', 'Q415709', '1365254-41-6', '4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3-(2-HYDROXYETHYLIDENE)-7-OXO-, (2R-(2.ALPHA.,3Z,5.ALPHA.))-', '4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3-(2-HYDROXYETHYLIDENE)-7-OXO-, (2R-(2alpha,3Z,5alpha))-', '66428-09-9', '(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2beta-carboxylic acid', '4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3-(2-hydroxyethylidene)-7-oxo-,(2R,3Z,5R)-', '61177-44-4', 'Clavulanate (lithium)', 'LITHIUM CLAVULANATE', 'DTXSID0046012', 'lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'CHEMBL9306', 'Lithium (2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'NCGC00096009-01', 'Lithium clavulanoate', 'EINECS 262-639-3', '7V8MJK33EJ', 'DTXCID8026012', 'HY-A0256B', 'Tox21_111547', 'AKOS024258636', 'Lithium (2R-(2alpha,3(Z),5alpha))-3-(2-hydroxyethylidene)-4-oxa-7-oxo-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'MS-20826', 'CAS-61177-44-4', 'CS-0103016', 'C-6661', 'C16078', 'A923973', 'Clavulanate lithium salt, Antibiotic for Culture Media Use Only', '4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, lithium salt (1:1), (2R,3Z,5R)-', '4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, monolithium salt, [2R-(2alpha,3Z,5alpha)]-', 'Lithium(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'CLAVULANIC ACID', 'Clavulanate (lithium)', '61177-44-4']	199.048072	-1.0956	missing	mcebio	pluskal_mce_1D1_N8_id
FKRSSPOQAMALKA-CUPIEXAXSA-N	FKRSSPOQAMALKA	COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C	Daclatasvir	"['Daclatasvir', '1009119-64-5', 'Daclatasvir (BMS-790052)', 'BMS-790052', 'Daklinza', '1214735-16-6', 'EBP 883', 'BMS 790052', 'Daclatasvir [USAN]', 'BMS790052', 'methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'CHEBI:82977', 'EBP-883', 'Daclatasvir (USAN)', ""Carbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester"", ""Carbamic acid, N,N'-((1,1'-biphenyl)-4,4'-diylbis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester"", ""Dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dica"", ""methyl N-[(2S)-1-[(2S)-2-[5-(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate"", 'LI2427F9CI', 'methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate', 'DACLATASVIR [MI]', 'DACLATASVIR [INN]', 'DACLATASVIR [WHO-DD]', ""dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(4,4'-(biphenyl-4,4'-diyl)bis(1H-imidazole-4,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate"", 'MLS006011140', 'EBP883', 'SCHEMBL2756027', 'CHEMBL2023898', 'SCHEMBL17897804', 'GTPL11266', 'EX-A410', 'BDBM627982', 'DTXSID901026404', 'AMY36655', ""dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate"", ""Dimethyl N,N'-(biphenyl-4,4'-diylbis{1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)})dicarbamate"", 'BDBM50387084', 'MFCD17129086', 's1482', 'AKOS030524262', 'CCG-270425', 'CS-0588', 'DB09102', 'CVD-0019437', 'NCGC00346533-07', 'NCGC00346533-09', 'AC-28958', 'AS-75298', 'HY-10466', 'SMR004702917', 'NS00072904', 'SW219754-1', 'D10065', 'EN300-27736661', 'J-520204', 'Q5207712', ""Dimethyl ((2S,2'S)-((2S,2'S)-([1,1'-biphenyl]-4,4'-diylbis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-1,2-diyl))dicarbamate"", ""DIMETHYL N,N'-((1,1'-BIPHENYL)-4,4'-DIYLBIS(1H-IMIDAZOLE-5,2-DIYL-((2S)-PYRROLIDINE-2,1-DIYL)((1S)-3-METHYL-1-OXOBUTANE-1,2-DIYL)))DICARBAMATE"", ""methyl ((S)-1-((S)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate"", ""methyl [(2s)-1-{(2s)-2-[4-(4'-{2-[(2s)-1-{(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1h-imidazol-4-yl}-4-biphenylyl)-1h-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate"", ""methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate"", ""Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate"", 'methyl-N-[(2s)-1-[(2s)-2-[5-[4-[4-[2-[(2s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl] pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1himidazol-2-yl]pyrrolidin-1-yl]3-methyl-1-oxobutan-2-yl]carbamate', 'Daclatasvir dihydrochloride', 'BMS-790052; EBP 883', 'Daclatasvir', 'Daclatasvir', '1009119-64-5']"	738.385331	4.972520000000003	both	mcebio	pluskal_mce_1D1_N8_id
XFCLJVABOIYOMF-QPLCGJKRSA-N	XFCLJVABOIYOMF	CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1	CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1	toremifene	['toremifene', '89778-26-7', 'Farestone', 'Z-Toremifene', 'Toremifeno', 'Toremifenum', 'Chlortamoxifen', 'Toremifenum [Latin]', 'GTx 006', 'Toremiphene', 'GTx-006', 'UNII-7NFE54O27T', 'Toremifene (INN)', '7NFE54O27T', 'CCRIS 8745', 'CHEBI:9635', 'J33.157K', '(Z)-2-(4-(4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine', 'Ethanamine, 2-(4-((1Z)-4-chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-', '2-(para-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine (IUPAC)', 'DTXSID3023689', 'Toremifeno [Spanish]', '89778-26-7 (free base)', '2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine', 'Toremifenum (Latin)', 'TOREMIFENE [INN]', 'Toremifene Base', 'TOREMIFENE (IARC)', 'TOREMIFENE [IARC]', 'Toremifene [INN:BAN]', '2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine', 'Ethanamine, 2-(4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-', '89778-29-0', 'Estrimex', '(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine', '2-(4-((1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', '{2-[4-(4-Chloro-1,2-diphenyl-but-1-enyl)-phenoxy]-ethyl}-dimethyl-amine', 'TOREMIFENE [MI]', 'TOREMIFENE [VANDF]', 'SCHEMBL7465', 'CHEMBL1655', 'TOREMIFENE [WHO-DD]', 'BIDD:PXR0202', 'BIDD:ER0222', 'BIDD:GT0211', 'TOREMIFENE [EMA EPAR]', 'DTXCID503689', 'GTPL4325', 'BDBM58492', 'cid_3005572', 'HY-B0005A', 'L02BA02', 'XFCLJVABOIYOMF-QPLCGJKRSA-N', 'HMS2090B22', 'HMS3714P06', 'DL-519', 'MFCD00801070', 'AKOS005559276', 'AC-1751', 'CCG-220952', 'CS-1268', 'DB00539', '2-({4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenyl}oxy)-N,N-dimethylethanamine', '2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine', 'MRF-0000351', 'NCGC00160530-02', 'NCGC00160530-13', 'SBI-0206902.P001', 'NS00002900', 'C08166', 'D08620', 'AB00698360-07', 'AB00698360-09', 'AB00698360-10', 'AB00698360_11', 'AB00698360_12', 'A843306', 'EN300-22411559', 'Q3993743', 'SR-01000763502-5', 'BRD-K51350053-048-06-6', '(Z)-4-Chloro-1,2-diphenyl-1(4-(2-(N,N-dimethylamino)ethoxy)phenyl)-1-butene', '2-[4-[(Z)-4-chloro-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine', '2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethyl-dimethyl-amine;citric acid', '2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethan-1-amine', 'ETHANAMINE, 2-(4-((1Z)-4-CHLORO-1,2-DIPHENYL-1-BUTEN-1-YL)PHENOXY)-N,N-DIMETHYL-', '2-[4-[(Z)-4-chloranyl-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine;2-oxidanylpropane-1,2,3-tricarboxylic acid', '275360-73-1', 'T0R', '(E)-Toremifene', 'STK626445', '89778-27-8', 'Toremifene (citrate)', 'TOREMIFENE CITRATE', 'Fareston', 'Toremifene citrate [USAN]', 'FC 1157a', 'NK 622', 'NSC 613680', 'FC-1157a', '89778-27-8 (citrate)', 'NSC-613680', 'DTXSID2021367', 'NSC613680', '2498Y783QT', '2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)', '(Z)-2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate', 'Ethanamine, 2-(4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'DTXCID301367', '2-[p-[(Z)-4-Chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethylethylamine citrate (1:1)', '(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', '2-({4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenyl}oxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate (salt)', 'CAS-89778-27-8', 'CCRIS 6719', 'UNII-2498Y783QT', 'CPD000469213', 'SCHEMBL4564', '(Z)-4-Chloro-1,2-diphenyl-1-(4-(2-(N,N-dimethylamino)ethoxy)phenyl)-1-butene citrate (1:1)', 'MLS001306432', 'MLS006011608', 'CHEBI:9636', 'TOREMIFENE CITRATE [MI]', 'CHEMBL1200675', 'Toremifene citrate (JAN/USAN)', 'TOREMIFENE CITRATE [JAN]', 'HMS2052C03', 'HMS2230P09', 'HMS3264L11', 'Pharmakon1600-01505682', 'TOREMIFENE CITRATE [VANDF]', 'TOREMIFENE CITRATE [MART.]', 'HY-B0005', 'TOREMIFENE CITRATE [WHO-DD]', 'Tox21_111877', 'Tox21_301740', 'MFCD01729016', 'NSC759190', 's1776', 'AKOS015888270', 'AC-1985', 'CCG-101072', 'CS-1272', 'KS-5242', 'NC00322', 'NSC-759190', '2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine; citric acid', 'TOREMIFENE CITRATE [ORANGE BOOK]', 'NCGC00255310-01', 'Toremifene Citrate (Fareston, Acapodene)', '2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'SMR004703372', 'Toremifene citrate salt, >=98% (HPLC)', 'SW197702-3', 'T2832', 'D00967', 'A843307', 'SR-01000763502-3', 'Q27253831', '2-[p-[(Z)-4-chloro-1,N- dimethylethylamine citrate (1:1)', '(Z)-2-[4-(4-Chloro-1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine Citrate', '(Z)-2-[4-(4-chloro-1,N- dimethylethanamine, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', '(Z)-4-Chloro-1-(4-dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene Citrate', '(Z)-2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', '(Z)-2-(4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', '2-[4-[(Z)-4-chloranyl-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine; 2-oxidanylpropane-1,2,3-tricarboxylic acid', 'Z-Toremifene (citrate); NK 622; FC-1157a', 'toremifene', 'Toremifene (citrate)', '89778-27-8']	405.185942	5.588460000000006	positive	mcebio	pluskal_mce_1D1_N8_id
VACCAVUAMIDAGB-UHFFFAOYSA-N	VACCAVUAMIDAGB	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	sulfamethizole	['sulfamethizole', '144-82-1', 'Sulfamethizol', 'Sulphamethizole', 'Thiosulfil', 'Rufol', 'Proklar', 'Sulfamethylthiadiazole', '4-Amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide', 'Sulfamethizolum', 'Sulfametizol', 'Sulfurine', 'Ayerlucil', 'Methazol', 'Microsul', 'Sulfapyelon', 'Sulfstat', 'Tetracid', 'Thidicur', 'Ultrasul', 'Urocydal', 'Urodiaton', 'Urolucosil', 'Urosulfin', 'Lucosil', 'Renasul', 'Salimol', 'Famet', 'Uroz', 'Sulfa gram', 'Solfametizolo', 'Sulfametizol [INN-Spanish]', 'Sulfamethizolum [INN-Latin]', '4-Amino-N-(5-Methyl-1,3,4-Thiadiazol-2-Yl)Benzene-1-Sulfonamide', 'RP 2145', 'Benzenesulfonamide, 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)-', 'VK 53', 'CCRIS 756', 'sulphamethazole', 'CHEBI:9331', 'sulphamethiozole', 'Sulfamethizole (Proklar)', 'HSDB 4379', '2-(p-Aminobenzenesulfonamido)-5-methylthiadiazole', 'EINECS 205-641-1', '2-Methyl-5-sulfanilamido-1,3,4-thiadiazole', '2-Sulfanilamido-5-methyl-1,3,4-thiadiazole', '5-Methyl-2-sulfanilamido-1,3,4-thiadiazole', 'NSC-757327', 'DTXSID5023615', 'N1-(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanilamide', 'AI3-50149', 'UNII-25W8454H16', 'N(sup 1)-(5-Methyl-1,3,4-thiadiazol-2-yl)-sulfanilamide', 'CHEMBL1191', 'MLS000028603', 'DTXCID803615', 'N(sup 1)-(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanilamide', '25W8454H16', 'Solfametizolo [DCIT]', 'Sulfamethizole [USP:INN:BAN:JAN]', 'N(1)-(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanilamide', 'NSC 757327', 'NCGC00016407-05', 'NCGC00016407-08', 'CAS-144-82-1', 'SMR000058666', 'Sulfanilamide, N(sup 1)-(5-methyl-1,3,4-thiadiazol-2-yl)-', 'Sulfametizol (INN-Spanish)', 'Sulfamethizolum (INN-Latin)', 'Thiosulfil-A-Forte', 'SULFAMETHIZOLE (MART.)', 'SULFAMETHIZOLE [MART.]', 'SULFAMETHIZOLE (USP-RS)', 'SULFAMETHIZOLE [USP-RS]', 'SULFAMETHIZOLE (EP IMPURITY)', 'Sulfamethizole (USP:INN:BAN:JAN)', 'SULFAMETHIZOLE [EP IMPURITY]', 'N (SUP 1)-(5-METHYL-1,3,4-THIADIAZOL-2-YL)SULFANILAMIDE', 'SULFAMETHIZOLE (EP MONOGRAPH)', 'SULFAMETHIZOLE [EP MONOGRAPH]', 'SULFAMETHIZOLE (USP MONOGRAPH)', 'SULFAMETHIZOLE [USP MONOGRAPH]', 'Thiosulfil (TN)', 'SR-01000003158', 'sulfametizolo', 'Prestwick_114', 'Spectrum_000992', 'Opera_ID_1595', 'Prestwick0_000742', 'Prestwick1_000742', 'Prestwick2_000742', 'Prestwick3_000742', 'Spectrum2_001322', 'Spectrum3_000570', 'Spectrum4_000640', 'Spectrum5_001078', 'Epitope ID:122233', 'SULFAMETHIZOLE [MI]', 'SULFAMETHIZOLE [INN]', 'SULFAMETHIZOLE [JAN]', 'SCHEMBL26453', 'BSPBio_000724', 'BSPBio_001960', 'KBioGR_001260', 'KBioSS_001472', 'SULFAMETHIZOLE [HSDB]', 'MLS002303066', 'DivK1c_000141', 'SPECTRUM1500549', 'SULFAMETHIZOLE [VANDF]', 'SPBio_001443', 'SPBio_002663', 'Sulfamethizole-(phenyl-13C6)', 'BPBio1_000798', 'SULFAMETHIZOLE [WHO-DD]', 'GTPL12683', 'HMS500H03', 'KBio1_000141', 'KBio2_001472', 'KBio2_004040', 'KBio2_006608', 'KBio3_001460', 'B05CA04', 'D06BA04', 'J01EB02', 'S01AB01', 'NINDS_000141', 'Sulfamethizole (JP17/USP/INN)', 'HMS1570E06', 'HMS1921A19', 'HMS2092I21', 'HMS2097E06', 'HMS2233L09', 'HMS3371A13', 'HMS3655F05', 'HMS3714E06', 'Pharmakon1600-01500549', 'HY-B0333', 'SULFAMETHIZOLE [ORANGE BOOK]', 'Tox21_110425', 'Tox21_201035', 'BDBM50295558', 'CCG-39260', 'MFCD00053363', 'NSC757327', 's1957', 'AKOS002666345', 'Tox21_110425_1', 'DB00576', 'IDI1_000141', 'SMP1_000284', 'NCGC00016407-01', 'NCGC00016407-02', 'NCGC00016407-03', 'NCGC00016407-04', 'NCGC00016407-06', 'NCGC00016407-07', 'NCGC00016407-09', 'NCGC00016407-11', 'NCGC00016407-13', 'NCGC00024107-03', 'NCGC00024107-04', 'NCGC00024107-05', 'NCGC00258588-01', 'AS-10177', 'SBI-0051523.P003', 'AB00052098', 'NS00000005', 'SW196425-3', 'Sulfamethizol 1000 microg/mL in Acetonitrile', '4-(AMINOMETHYL)-1-N-BOC-PIPERIDINE-HCl', 'C08050', 'D00870', 'D88000', 'EN300-217740', 'AB00052098_15', 'AB00052098_16', 'A921093', 'Sulfamethizole, VETRANAL(TM), analytical standard', 'J-008011', 'Q3976824', 'SR-01000003158-2', 'SR-01000003158-3', 'Sulfamethizole, analytical standard, >=99% (HPLC)', 'BRD-K31682896-001-05-9', 'BRD-K31682896-001-15-8', 'Sulfamethizole, European Pharmacopoeia (EP) Reference Standard', '4-amino-N-(5-methyl[1,3,4]thiadiazol-2-yl)-benzenesulfonamide', 'N(SUP1)-(5-METHYL-1,3,4-THIADIAZOL-2-YL)SULFANILIMIDE', 'Sulfamethizole, United States Pharmacopeia (USP) Reference Standard', 'SULFANILAMIDE, N(1)-(5-METHYL-1,3,4-THIADIAZOL-2-YL)-', '4-AMINO-N-(5-METHYL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONIMIDE', '1334378-92-5', '4-amino-n-[5-methyl-1,3,4-thiadiazol-2-yl]-benzenesulfonamide', 'benzenesulfonamide,4-amino-n-(5-methyl-1,3,4-thiadiazol-2-yl)-', 'sulfamethizole', 'Sulfamethizole', '144-82-1']	270.024518	0.3055799999999994	both	mcebio	pluskal_mce_1D1_N8_id
HVQAJTFOCKOKIN-UHFFFAOYSA-N	HVQAJTFOCKOKIN	O=c1c(O)c(-c2ccccc2)oc2ccccc12	O=c1c(O)c(-c2ccccc2)oc2ccccc12	3-Hydroxyflavone	['3-Hydroxyflavone', 'Flavonol', '577-85-5', '3-Hydroxy-2-phenyl-4H-chromen-4-one', 'Flavon-3-ol', '3-Hydroxy-2-phenylchromone', '4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-', 'FLAVONE, 3-HYDROXY-', '3-hydroxy-2-phenylchromen-4-one', '3-HF', 'ZTG9LSS5QH', 'NSC57653', 'MFCD00006832', 'NSC-57653', 'CHEBI:5078', 'CHEMBL294009', '3-hydroxy-2-phenyl-4H-1-benzopyran-4-one', 'flavonols', 'FLAVONE,3-HYDROXY-', 'NSC58585', 'NSC-58585', 'NSC-58586', 'NSC-58587', 'SR-01000401360', 'UNII-ZTG9LSS5QH', 'EINECS 209-416-9', 'NSC 57653', 'NSC 58585', '3-hydroxyflavon', 'HSDB 7572', '3-hydroxy-2-phenyl-chromen-4-one', 'Spectrum_000328', 'SpecPlus_000831', 'Spectrum2_001392', 'Spectrum3_001432', 'Spectrum4_001845', 'Spectrum5_000350', 'Oprea1_038914', 'Oprea1_692205', 'SCHEMBL20246', '3-Hydroxyflavone, >=98%', 'BSPBio_003164', 'KBioGR_002250', 'KBioSS_000808', 'MLS002207277', 'BIDD:ER0553', 'DivK1c_006927', 'SPECTRUM1501012', 'SPBio_001404', 'F0013-0884', 'MEGxp0_001695', '3-HYDROXYFLAVONE [HSDB]', 'DTXSID4060365', 'ACon1_000167', 'KBio1_001871', 'KBio2_000808', 'KBio2_003376', 'KBio2_005944', 'KBio3_002384', 'HMS3740M15', 'KUC106685N', 'WLN: T66 BO EVJ CR& DQ', 'BDBM50187668', 'CCG-38858', 'NCI-57653', 's4790', 'AKOS000599906', 'SDCCGMLS-0066736.P001', 'NCGC00095653-01', 'NCGC00095653-02', 'NCGC00095653-03', '3-Hydroxy-2-phenyl-4H-chromen-4-one #', 'AS-19638', 'SMR000112317', 'SY048803', 'KSC-11-207-16', 'HY-107825', 'CS-0030701', 'EU-0001678', 'FT-0615841', 'H0379', 'NS00043440', 'VU0053575-3', 'C01495', 'D71219', 'H-5000', '3-Hydroxy-2-phenyl-4H-1-benzopyran-4-one, 9CI', 'A869585', 'Q5919049', 'SR-01000401360-1', 'SR-01000401360-2', 'BRD-K55150756-001-05-7', 'B48D3495-6D21-4742-8A87-D3DE07DC9554', '4-Hydroxy-3-oxylatoflavylium', 'DB-053103', '3-Hydroxyflavone', 'Flavonol', '577-85-5']	238.062994	2.794640000000001	missing	mcebio	pluskal_mce_1D1_N9_id
JNLSTLQFDDAULK-UHFFFAOYSA-N	JNLSTLQFDDAULK	O=C(Nc1cccc(C(F)(F)F)c1)c1c2ccc(Oc3ncnc(CO)c3)cc2ccc1	O=C(Nc1cccc(C(F)(F)F)c1)c1c2ccc(Oc3ncnc(CO)c3)cc2ccc1	BFH772	['BFH772', '890128-81-1', 'BFH-772', 'BFH-722', 'BFH722', '6-((6-(hydroxymethyl)pyrimidin-4-yl)oxy)-N-(3-(trifluoromethyl)phenyl)-1-naphthamide', 'T1IV236CVP', 'CHEMBL4080062', '6-[[6-(hydroxymethyl)-4-pyrimidinyl]oxy]-N-[3-(trifluoromethyl)phenyl]-1-naphthalenecarboxamide', '1-Naphthalenecarboxamide, 6-((6-(hydroxymethyl)-4-pyrimidinyl)oxy)-N-(3-(trifluoromethyl)phenyl)-', '6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide', '6-{[6-(hydroxymethyl)pyrimidin-4-yl]oxy}-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide', 'BFH 772', 'UNII-T1IV236CVP', 'SCHEMBL987715', 'BCP18910', 'EX-A1157', 'BDBM50270425', 'MFCD30534392', 's8188', 'AKOS032945111', 'CCG-269115', 'CS-6044', 'AC-32955', 'BS-17877', 'CID 24756034', 'HY-100419', 'A915077', 'Q27289542', '1-Naphthalenecarboxamide,6-((6-(hydroxymethyl)-4-pyrimidinyl)oxy)-N-(3-(trifluoromethyl)phenyl)-', '6-(6-Hydroxymethyl-pyrimidin-4-yloxy)-naphthalene-1-carboxylic acid (3-trifluoromethyl-phenyl)-amide', 'A16342', 'BFH772', 'BFH772', '890128-81-1']	439.114376	3.2875200000000016	both	mcebio	pluskal_mce_1D1_N9_id
VGGMTOYKEDKFLN-UHFFFAOYSA-N	VGGMTOYKEDKFLN	CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1	CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1	K-604	['K-604', '2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide', '561023-90-3', '2-(4-(2-((1H-Benzo[d]imidazol-2-yl)thio)ethyl)piperazin-1-yl)-N-(6-methyl-2,4-bis(methylthio)pyridin-3-yl)acetamide', 'CID 9892288', 'SCHEMBL960484', 'CHEMBL3890942', 'GTPL10150', 'VGGMTOYKEDKFLN-UHFFFAOYSA-N', 'BDBM182847', 'DTXSID401111183', 'AKOS016364426', 'compound 2 [PMID: 30433781]', 'US9149492, K-604', '2-[4-[2-(benzimidazol-2-ylthio)ethyl] piperazin-1-yl]-N-[2,4-bis(methylthio)-6-methyl-3pyridyl]acetamide', '2-[4-[2-(benzimidazol-2-ylthio)ethyl]piperazin-1-yl]-N-[2,4-bis(methylthio)-6-methyl-3-pyridyl]acetamide', '2-[4-[2-(benzimidazol-2-ylthio)ethyl]piperazin-1-yl]-N-[2,4-bis(methylthio)-6-methylpyridin-3-yl]acetamide', '2-[4-[2-(benzimidazol-2ylthio)ethyl]piperazin-1-yl]-N-[2,4-bis(methylthio)-6-methyl-3-pyridyl]acetamide', '2-[4-[2-(benzimidazol-2ylthio)ethyl]piperazin-1-yl]-N-[2,4-bis(methylthio)-6methyl-3-pyridyl]acetamide', '4-[2-(1H-Benzimidazol-2-ylthio)ethyl]-N-[6-methyl-2,4-bis(methylthio)-3-pyridinyl]-1-piperazineacetamide', '2-[4-[2-(1H-Benzoimidazole-2-ylthio)ethyl]piperazino]-N-[6-methyl-2,4-bis(methylthio)-3-pyridyl]acetamide', '217094-32-1', 'K-604 dihydrochloride', '2-(4-(2-((1H-Benzo[d]imidazol-2-yl)thio)ethyl)piperazin-1-yl)-N-(6-methyl-2,4-bis(methylthio)pyridin-3-yl)acetamide dihydrochloride', '2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide;dihydrochloride', 'SCHEMBL6283825', 'LT0088', 'HY-100400A', 'AC-36777', 'BS-46063', 'CS-0018788', 'K-604, >=98% (HPLC)', 'E75157', '2-[4-[2-(BENZIMIDAZOL-2-YLTHIO)ETHYL]PIPERAZIN-1YL]-N-[2,4-BIS(METHYLTHIO)-6-METHYL-3-PYRIDYL]ACETAMIDE DIHYDROCHLORIDE', 'K-604', 'K-604 dihydrochloride', '217094-32-1']	502.164323	2.870750000000001	both	mcebio	pluskal_mce_1D1_N9_id
FIOIJUCPVZEPFX-UHFFFAOYSA-N	FIOIJUCPVZEPFX	CCn1c2ccccc2c2c1ccc(CNCc1ccccc1OC)c2	CCn1c2ccccc2c2c1ccc(CNCc1ccccc1OC)c2	HLCL-61	['HLCL-61', '586395-74-6', '1-(9-ethyl-9H-carbazol-3-yl)-N-(2-methoxybenzyl)methanamine', '1-(9-ethylcarbazol-3-yl)-N-[(2-methoxyphenyl)methyl]methanamine', 'Oprea1_455799', 'HLCL61; HLCL 6', 'CHEMBL4303685', 'SCHEMBL16066033', 'EX-A900', 'BCP24221', 'AKOS001663678', '9H-carbazole-3-methanamine, 9-ethyl-N-[(2-methoxyphenyl)methyl]-', 'MFCD01135928', 'STK232637', '1158279-20-9', 'HLCL-61 (hydrochloride)', 'HLCL-61 hydrochloride', 'Hlcl-61 HCl', 'HLCL61', '1-(9-Ethyl-9H-carbazol-3-yl)-N-(2-methoxybenzyl)methanamine hydrochloride', '1-(9-ethylcarbazol-3-yl)-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride', 'HLCL-61hydrochloride', 'BCP20660', 'EX-A1869', 'MFCD09446681', 's8209', 'AKOS030526278', 'CCG-268416', 'CS-5600', 'HY-100025A', 'AC-36226', 'BS-14367', 'A900408', 'A926520', 'J-690328', '[(9-ethyl-9H-carbazol-3-yl)methyl][(2-methoxyphenyl)methyl]amine hydrochloride', '9H-Carbazole-3-methanamine, 9-ethyl-N-[(2-methoxyphenyl)methyl]-, hydrochloride (1:1)', 'HLCL61 hydrochloride; HLCL-61 HCl;  HLCL61 HCl;  HLCL 61 HCl; HLCL 61 hydrochloride', 'HLCL-61', 'HLCL-61 (hydrochloride)', '1158279-20-9']	344.188863	3.6841300000000015	positive	mcebio	pluskal_mce_1D1_N9_id
SOJDTNUCCXWTMG-UHFFFAOYSA-N	SOJDTNUCCXWTMG	COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1	COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1	SAR-100842	['SAR-100842', '1195941-38-8', 'Edg-2 receptor inhibitor 1', 'FIPAXALPARANT', 'CZN001', 'Y76WZ464EY', 'CZN-001', 'HZN-825', 'SAR100842', '2-(4-Methoxy-3-(2-m-tolyl-ethoxy)-benzoylamino)-indan-2-carboxylic acid', '2-[4-Methoxy-3-(2-m-tolyl-ethoxy)-benzoylamino]-indane-2-carboxylic acid', '2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid', '2-{4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid', '2-(4-Methoxy-3-(3-methylphenethoxy)benzamido)-2,3-dihydro-1H-indene-2-carboxylic acid', '2,3-Dihydro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1H-Indene-2-carboxylic Acid', '1H-Indene-2-carboxylic acid, 2,3-dihydro-2-((4-methoxy-3-(2-(3-methylphenyl)ethoxy)benzoyl)amino)-', '1H-Indene-2-carboxylic acid, 2,3-dihydro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-', 'FIPAXALPARANT [INN]', 'FIPAXALPARANT [USAN]', 'UNII-Y76WZ464EY', 'SCHEMBL1560214', 'CHEMBL3621969', 'GTPL11315', 'AMY9033', 'SOJDTNUCCXWTMG-UHFFFAOYSA-N', 'VXB94138', 'AKOS030525390', 'TS-09028', 'HY-100185', 'CS-0018180', 'EN300-265974', 'A-003423457', 'A003423457', 'Z2492413932', '2-(4-methoxy-3-(2-m-tolyl-ethoxy)benzoylamino)indane-2-carboxylic acid', 'DB-121933', 'SAR-100842', 'SAR-100842', '1195941-38-8']	445.188923	2.7787500000000005	both	mcebio	pluskal_mce_1D1_N9_id
VHLKTXFWDRXILV-UHFFFAOYSA-N	VHLKTXFWDRXILV	COc1c(NNC(=O)OC(C)C)cc(-c2ccccc2)cc1	COc1c(NNC(=O)OC(C)C)cc(-c2ccccc2)cc1	Bifenazate	"['Bifenazate', '149877-41-8', 'Bifenazate [ISO]', ""Isopropyl 2-(4-methoxy-[1,1'-biphenyl]-3-yl)hydrazinecarboxylate"", 'propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate', 'DTXSID5032525', 'CHEBI:38660', 'Bifenazate 100 microg/mL in Toluene', '24Z9QW0505', 'Bifenazate 1000 microg/mL in Toluene', 'isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate', 'Floramite', 'Bifenazate 100 microg/mL in Acetonitrile', ""isopropyl 2-(4-methoxy-[1,1'-biphenyl]-3-yl)hydrazine-1-carboxylate"", ""propan-2-yl 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylate"", ""2-(4-methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl ester"", ""Hydrazinecarboxylic acid, 2-(4-methoxy(1,1'-biphenyl)-3-yl)-, 1-methylethyl ester"", ""Hydrazinecarboxylic acid, 2-(4-methoxy[1,1'-biphenyl]-3-yl)-, 1-methylethyl ester"", 'HSDB 7002', 'D 2341', 'EPA Pesticide Chemical Code 000586', 'Bifenazat', 'CCRIS 9247', 'UNII-24Z9QW0505', 'BIFENAZATE [MI]', 'BIFENAZATE [HSDB]', 'SCHEMBL26414', 'CHEMBL1872845', 'DTXCID3012525', 'AMY3610', 'VHLKTXFWDRXILV-UHFFFAOYSA-N', 'BCP06313', 'Tox21_300871', 'MFCD03792817', 'AKOS015900766', 'NCGC00163782-01', 'NCGC00163782-02', 'NCGC00163782-03', 'NCGC00254775-01', 'MS-24330', 'HY-119687', 'CAS-149877-41-8', 'CS-0077815', 'FT-0736041', 'NS00010595', 'Bifenazate, PESTANAL(R), analytical standard', 'C18589', 'D-2341', 'J-519850', 'ISOPROPYL 3-(4-METHOXYBIPHENYL-3-YL)CARBAZATE', 'Q13439316', 'propan-2-yl N-[(2-methoxy-5-phenylphenyl)amino]carbamate', ""1-METHYLETHYL 2-(4-METHOXY(1,1'-BIPHENYL)-3-YL)HYDRAZINECARBOXYLATE"", 'Pesticide3_Bifenazate_C17H20N2O3_1-Methylethyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate', 'DB-063837', 'Isopropyl 2-(4-methoxy-3-biphenylyl)hydrazinecarboxylate', '1-Methylethyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate', 'Bifenazate', 'Bifenazate', '149877-41-8']"	300.147393	2.6006600000000004	missing	mcebio	pluskal_mce_1D1_N9_id
KOZWHQPRAOJMBN-ZKWXMUAHSA-N	KOZWHQPRAOJMBN	NNC(=O)CCCCC1SCC2NC(=O)NC21	NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	Biotin hydrazide	['Biotin hydrazide', '66640-86-6', '(+)-Biotin hydrazide', 'biotin-hydrazide', '5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanehydrazide', '(+)-Biotin-hydrazide', 'BD4VQ48JNV', 'MFCD00078532', 'Biotin hydrazide HCl', '5-((3AS,4S,6aR)-2-Oxohexahydro-1H-thieno-[3,4-d]imidazol-4-yl)pentanehydrazide', '5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanehydrazide', 'Biotin-NHNH2', 'biotin hydrazone', 'UNII-BD4VQ48JNV', 'Probes2_000011', '5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanehydrazide', 'SCHEMBL33865', 'LCZC2370', 'CHEMBL4458159', 'DTXSID50985217', 'KOZWHQPRAOJMBN-ZKWXMUAHSA-N', 'EX-A4437', '(+)-Biotin hydrazide;Biotin hydrazide', 'AKOS016009615', 'CS-6036', '1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-,hydrazide, (3aS,4S,6aR)-', '5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanehydrazi de', 'AS-74083', 'BP-22107', 'HY-100215', 'B2431', 'NS00122927', '(+)-Biotin hydrazide, >=97% (TLC), powder', 'A867417', 'J-516038', '5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanohydrazide', '1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, hydrazide, (3aS,4S,6aR)-', '1H-THIENO(3,4-D)IMIDAZOLE-4-PENTANOIC ACID, HEXAHYDRO-2-OXO-, HYDRAZIDE, (3AS-(3A.ALPHA.,4.BETA.,6A.ALPHA.))-', '1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, hydrazide, (3aS-(3aalpha,4beta,6aalpha))-', 'Biontin-Hydrazide', 'Biotin hydrazide', 'Biotin Hydrazide', '66640-86-6']	258.115047	-0.2979	positive	mcebio	pluskal_mce_1D1_N9_id
FKPLJWGRBCQLTL-UHFFFAOYSA-N	FKPLJWGRBCQLTL	CN(CCOc1c(C(C)(C)C)cc(-c2cc3c(cc2)OCO3)cc1)CC(=O)O	CN(CCOc1c(C(C)(C)C)cc(-c2cc3c(cc2)OCO3)cc1)CC(=O)O	LY2365109	['LY2365109', 'LY-2365109', 'LY-2365109 hydrochloride', '2-({2-[4-(2H-1,3-benzodioxol-5-yl)-2-tert-butylphenoxy]ethyl}(methyl)amino)acetic acid', 'LY 2365109', 'GTPL4712', 'SCHEMBL6331221', 'CHEMBL1628564', 'EX-A5958', 'AKOS040745231', 'LY2365109?', 'Q27082684', '2-[2-[4-(1,3-benzodioxol-5-yl)-2-tert-butylphenoxy]ethyl-methylamino]acetic acid', '1779796-27-8', 'LY2365109 (hydrochloride)', 'LY2365109 hydrochloride', 'LY 2365109 HYDROCHLORIDE', '868265-28-5', 'LY2365109 HCl', '2-[2-[4-(1,3-benzodioxol-5-yl)-2-tert-butylphenoxy]ethyl-methylamino]acetic acid;hydrochloride', 'LY-2365109;LY 2365109', 'N-[2-[4-(1,3-Benzodioxol-5-yl)-2-(1,1-dimethylethyl)phenoxy]ethyl]-N-methylglycine hydrochloride', 'N-[2-[4-(1,3-Benzodioxol-5-yl)-2-(1,1-dimethylethyl)phenoxy]ethyl]-N-methylglycinehydrochloride', 'LY2365109hydrochloride', 'HMS3748E15', 'BCP32606', 'AKOS024457604', 'CS-5829', 'HY-100416A', 'BS-15609', 'D84043', 'LY2365109 HCl;LY-2365109 HCl;LY 2365109 hydrochloride;LY-2365109 hydrochloride', '2-((2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-(tert-butyl)phenoxy)ethyl)(methyl)amino)acetic acid hydrochloride', 'LY2365109', 'LY2365109 (hydrochloride)', '1779796-27-8']	385.188923	1.95304	positive	mcebio	pluskal_mce_1D1_N9_id
UZFMOKQJFYMBGY-UHFFFAOYSA-N	UZFMOKQJFYMBGY	CC1(C)CC(O)CC(C)(C)N1[O]	CC1(C)CC(O)CC(C)(C)N1[O]	4-Oxypiperidol	['4-Oxypiperidol', '4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl', '4-hydroxy-2,2,6,6-tetramethyl-piperidinooxy', '4-hydroxy-2,2,6,6-tetramethyl piperidinyloxy', '1-Piperidinyloxy, 4-hydroxy-2,2,6,6-tetramethyl-', '4-Hydroxy-TEMPO, free radical', 'MBM-02', 'U78ZX2F65X', '4-Hydroxy Tempo, Free Radical', '2,2,6,6-Tetramethyl-4-hydroxypiperidinooxy', '4-Hydroxy-2,2,6,6-tetramethylpiperidinooxyl', 'SPJ-701', '2,2,6,6-Tetramethyl-4-hydroxypiperidinooxy radical', 'MFCD00006478', 'ZJ-701', 'NSC-142784', '2,2,6,6-Tetramethyl-4-hydroxy-1-piperidinyloxy radical', 'PIPERIDINOOXY, 4-HYDROXY-2,2,6,6-TETRAMETHYL-', 'HyTEMPO', '4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl', '4-hydroxytempo', 'CCRIS 4555', 'NR 1', '2,2,6,6-Tetramethyl-4-piperidinol-N-oxyl', 'EINECS 218-760-9', 'NSC 142784', 'TEMPOL [WHO-DD]', 'TEMPOL [MI]', '4-OH-TEMPO', '4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-oxyl', 'UNII-U78ZX2F65X', '4-Hydroxy-TEMPO, 97%', '2,2,6,6-Tetramethyl-4-hydroxypiperidine 1-oxide', 'CHEMBL607023', 'Piperidinoxy,4-hydroxy-2,2,6,6-tetramethyl, sebacate', 'DTXCID2021280', 'HSDB 8014', 'CHEBI:180664', 'HMS3884N22', 'Tox21_300872', 's2910', 'AKOS015908135', 'CCG-266372', 'CS-6034', 'DB12449', 'NCGC00248196-01', 'NCGC00248196-02', 'NCGC00254776-01', 'AS-12539', 'CAS-2226-96-2', 'HY-100561', 'H0865', '4-hydroxy-2,2,6,6-tetramethylpiperidinyloxyl', '4-Hydroxy-TEMPO, purum, >=97.0% (CHN)', 'EC 218-760-9', '1-Piperidinyloxy, 4-hydroxy-2,2,6,6-tetramethyl', '4-hydroxy-2,2,6,6-tetramethyl-piperidin-1-oxyl', '4-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDINLYOXY', '1-PIPERIDINYLOXY,4-HYDROXY-2,2,6,6-TETRAMETHYL-', '4-Hydroxy-2,2,6,6-tetramethyl piperidinyloxy free radical', '4-hydroxy-2,2,6,6-tetramethyl-piperidinooxy, free radical', '4-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDINEY-1-OXYL', '4-Hydroxy-2,2,6,6-tetramethylpiperidine 1-Oxyl Free Radical', '2,2,6,6-TETRAMETHYL-4-HYDROXYPIPERIDINE 1-OXIDE RADICAL', '2,2,6,6-Tetramethyl freeagaoxy-4-piperidyl;4-Hydroxy tempo, free radical', 'tempol', '4-Hydroxy-2,2,6,6-tetramethylpiperidine 1-oxyl', '4-Hydroxy-2,2,6,6-tetramethylpiperidinooxy', 'DTXSID4041280', '4-hydroxy-2,2,6,6-tetramethylpiperidine-N-oxyl', 'FT-0618621', '4-hydroxy-2,2,6,6-tetramethylpiperidinyloxy', '4-hydroxy-2,2,6,6-tetramethyl piperidinyloxy freeradical', '4-hydroxy-2,2,6,6-tetramethyl piperidinyloxyfree radical', '4-hydroxy-2,2,6,6-tetramethylpiperidinyloxy, free radical', '4-hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy, free radical', '2226-96-2', '4-Hydroxy-TEMPO', '4-Oxypiperidol', 'Tempol', '2226-96-2']	172.133754	1.3458	missing	mcebio	pluskal_mce_1D1_N9_id
HTFNVAVTYILUCF-UHFFFAOYSA-N	HTFNVAVTYILUCF	CCOc1c(Nc2ncc3c(n2)N(S(C)(=O)=O)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1	CCOc1c(Nc2ncc3c(n2)N(S(C)(=O)=O)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1	2035509-96-5	['2035509-96-5', 'AX15836', 'AX-15836', 'AX 15836', '2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one', 'CHEMBL4541479', '2-(2-Ethoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenylamino)-5-methyl-11-(methylsulfonyl)-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', 'SCHEMBL24239838', 'GTPL11980', 'BDBM50508013', 'AKOS030210962', 'CS-6889', 'compound A10 [PMID: 27679845]', 'MS-30953', 'HY-101846', '2-((2-ethoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-11-(methyl sulfonyl)-5,11-dihydro-6h-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', '2-((2-ethoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-11-(methylsulfonyl)-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', '5,11-Dihydro-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5-methyl,11-(methylsulfonyl)-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', '2035509-96-5', 'AX-15836', '2035509-96-5']	648.284237	0.683720000000005	both	mcebio	pluskal_mce_1D1_N9_id
ZTJHTEHADIHZJS-UHFFFAOYSA-N	ZTJHTEHADIHZJS	Cc1cc(-c2ccccc2)nnc1C(=O)N1CCN(c2ncccn2)CC1	Cc1cc(-c2ccccc2)nnc1C(=O)N1CCN(c2ncccn2)CC1	GIBH-130	['GIBH-130', '1252608-59-5', '(4-methyl-6-phenylpyridazin-3-yl)(4-(pyrimidin-2-yl)piperazin-1-yl)methanone', '(4-methyl-6-phenylpyridazin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone', 'GIBH130', 'GIBH 130', 'CHEMBL4212418', 'SCHEMBL15256971', 'GIBH 130; GIBH130', 'BCP32635', 'CAC60859', 'ZB0036', 'AKOS037515591', 'CS-7583', 'BS-14756', 'HY-101860', 'C71994', 'CID 50938773', 'GIBH-130', 'GIBH-130', '1252608-59-5']	360.169859	1.3343699999999998	positive	mcebio	pluskal_mce_1D1_N10_id
ITJUVDBADHDNPU-UHFFFAOYSA-N	ITJUVDBADHDNPU	CC(C(=O)O)c1ccc(C(=O)c2ccco2)cc1	CC(C(=O)O)c1ccc(C(=O)c2ccco2)cc1	Furprofen	"['Furprofen', '66318-17-0', '2-[4-(furan-2-carbonyl)phenyl]propanoic acid', 'WN6TVW60GV', 'UNII-WN6TVW60GV', '4-(2-Furanylcarbonyl)-alpha-methylbenzeneacetic acid', 'FURPROFEN [MART.]', 'FURPROFEN [WHO-DD]', 'SCHEMBL5080262', 'Benzeneacetic acid, 4-(2-furanylcarbonyl)-alpha-methyl-', 'DTXSID20984893', 'AKOS040733209', ""2-[4-(2'-furoyl)phenyl]propionic acid"", 'MS-23453', 'HY-106907', 'CS-0026888', '2-(4-(2-FUROYL)PHENYL)PROPIONIC ACID', 'Q27292733', '4-(2-FURANYLCARBONYL)-.ALPHA.-METHYLBENZENEACETIC ACID', 'BENZENEACETIC ACID, 4-(2-FURANYLCARBONYL)-.ALPHA.-METHYL-', '2-[4-(2-Furoyl)phenyl]propionic acid', 'Furprofen', 'Furprofen', '66318-17-0']"	244.073559	2.5345700000000004	missing	mcebio	pluskal_mce_1D1_N10_id
RZEKVGVHFLEQIL-UHFFFAOYSA-N	RZEKVGVHFLEQIL	Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	celecoxib	['celecoxib', '169590-42-5', 'Celebrex', 'Celebra', 'Onsenal', 'Celecox', 'Celocoxib', 'Xilebao', '184007-95-2', 'SC 58635', 'SC-58635', 'YM177', '4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide', 'YM 177', 'HSDB 7038', 'Celecoxibum', 'p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide', 'UNII-JCX84Q7J1L', '194044-54-7', 'DFN15', 'JCX84Q7J1L', 'MFCD00941298', '4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide', 'NSC-719627', 'NSC-758624', 'SC58635', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide', 'ELYXYB', 'CCRIS 9330', 'DFN-15', 'DTXSID0022777', 'CHEBI:41423', 'Celecoxib (GMP Like)', 'YM-177', 'CHEMBL118', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonami de', 'DTXCID502777', 'CONSENSI COMPONENT CELECOXIB', '4-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide', 'benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-', 'NSC719627', 'CELECOXIB COMPONENT OF CONSENSI', 'NSC 719627', 'NSC 758624', 'Celecoxib [USAN]', 'NCGC00091455-01', 'CELECOXIB (MART.)', 'CELECOXIB [MART.]', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide', 'CELECOXIB (USP-RS)', 'CELECOXIB [USP-RS]', 'CELECOXIB (EP MONOGRAPH)', 'CELECOXIB [EP MONOGRAPH]', 'CELECOXIB (USP MONOGRAPH)', 'CELECOXIB [USP MONOGRAPH]', 'Solexa', 'Benzenesulfonamide, 4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-', 'Celebrex (TN)', 'SMR000550473', 'CAS-169590-42-5', 'SR-01000837528', 'Celecixib', 'Celecoxib [USAN:INN:BAN]', 'Generic Drug', 'ELYXYB-celecoxib', 'TPI-336', 'Celecoxib 50 mg', 'Celecoxib- Bio-X', 'Onsenal (TN)', 'AI-525', 'Celecoxib 100 mg', 'Celecoxib 200 mg', 'Celecoxib 400 mg', 'CEP-33222', 'CELEBCOXIB', 'Spectrum_000432', '1oq5', 'CELECOXIB [INN]', 'CELECOXIB [JAN]', 'CELECOXIB [MI]', 'CELECOXIB [HSDB]', 'Spectrum2_001576', 'Spectrum3_001996', 'Spectrum4_000182', 'Spectrum5_001324', 'CELECOXIB [VANDF]', 'CELECOXIB [WHO-DD]', 'cid_2662', 'SCHEMBL3708', 'Celecoxib (JAN/USP/INN)', 'BSPBio_003596', 'CELECOXIB [EMA EPAR]', 'KBioGR_000723', 'KBioGR_002351', 'KBioSS_000912', 'KBioSS_002354', 'MLS001165684', 'MLS001195656', 'MLS001304708', 'MLS006011862', 'BIDD:GT0408', 'DivK1c_000893', 'SPECTRUM1503678', 'SPBio_001512', 'GTPL2892', 'CELECOXIB [ORANGE BOOK]', 'Celecoxib, >=98% (HPLC)', 'BDBM11639', 'HMS502M15', 'KBio1_000893', 'KBio2_000912', 'KBio2_002351', 'KBio2_003480', 'KBio2_004919', 'KBio2_006048', 'KBio2_007487', 'KBio3_002830', 'KBio3_003037', 'EX-A175', 'L01XX33', 'M01AH01', 'cMAP_000027', 'NINDS_000893', 'BCPP000290', 'HMS1922G14', 'HMS2089L18', 'HMS2093I07', 'HMS2234N18', 'HMS3259L08', 'HMS3261A14', 'HMS3373A09', 'HMS3654H09', 'HMS3715F11', 'HMS3867I03', 'HMS3884M07', 'HY-14398GL', 'Pharmakon1600-01503678', 'BCP02156', 'Tox21_111135', 'Tox21_201964', 'Tox21_300599', 'Tox21_500406', 'US8741944, Comparative Compound', '4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide', 'CCG-39354', 'NSC758624', 's1261', 'Celecoxib 1.0 mg/ml in Acetonitrile', 'AKOS015842517', 'Tox21_111135_1', 'AC-4228', 'AM84588', 'BCP9000507', 'CS-0570', 'DB00482', 'KS-1041', 'NC00708', 'SB19318', 'IDI1_000893', 'NCGC00091455-02', 'NCGC00091455-03', 'NCGC00091455-04', 'NCGC00091455-05', 'NCGC00091455-06', 'NCGC00091455-07', 'NCGC00091455-08', 'NCGC00091455-09', 'NCGC00091455-13', 'NCGC00254540-01', 'NCGC00259513-01', 'NCGC00261091-01', 'BC164295', 'BP-30217', 'HY-14398', 'NCI60_041049', 'PHA-00846533', 'SY064976', 'SBI-0051875.P002', 'CJ-016377', 'CP-598107', 'UNM-0000305813', 'C2816', 'CS-0901612', 'FT-0601628', 'FT-0623536', 'FT-0700357', 'NS00002556', 'SW199611-3', 'PF-00345549', 'A25046', 'C07589', 'D00567', 'EN300-119504', 'AB00052396-07', 'AB00052396-08', 'AB00052396-09', 'AB00052396_10', 'AB00052396_11', 'Q408801', 'J-010566', 'J-520011', 'Q-200816', 'SR-01000837528-2', 'SR-01000837528-3', 'BRD-K02637541-001-02-4', 'BRD-K02637541-001-06-5', 'Z1258938406', 'Celecoxib, European Pharmacopoeia (EP) Reference Standard', 'Celecoxib, United States Pharmacopeia (USP) Reference Standard', '4-[5-(p-Tolyl)-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide', '4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide', '4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-pyrazol-1-yl]benzenesulfonamide', '5-(4-Methylphenyl)-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazole', 'Celecoxib, Pharmaceutical Secondary Standard; Certified Reference Material', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyazol-1-yl]benezenesulfonamide', 'Benzenesulfonamide,4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-', '4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-pyrazol-1-yl]benzenesulfonamide;4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide', '544686-20-6', 'Celecoxib-[d4]', 'ACT02648', 'ALBB-033772', 'BBL029086', 'STL373576', 'celecoxib', 'Celecoxib', '169590-42-5']	381.075882	2.7264600000000003	negative	mcebio	pluskal_mce_1D1_N10_id
XMSLRELXMCKGCB-XMMPIXPASA-N	XMSLRELXMCKGCB	Cc1c(Cl)ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)cc2)c1	Cc1c(Cl)ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)cc2)c1	(R)-VU 6008667	['(R)-VU 6008667', '2097818-14-7', 'CHEMBL4098193', '(R)-9B-(4-chloro-3-methylphenyl)-1-(3,4-difluorobenzoyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one', 'BDBM50233380', 'AKOS040736393', 'HY-101281B', 'MS-27874', 'CS-0100805', '(9Br)-9b-(4-chloro-3-methylphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one', '(R)-VU 6008667', '(R)-VU 6008667', '2097818-14-7']	438.094662	4.465970000000004	positive	mcebio	pluskal_mce_1D1_N10_id
CNIGFESSDPOCKS-CYBMUJFWSA-N	CNIGFESSDPOCKS	CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O	C[C@@H](Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O	445295-04-5	['445295-04-5', 'CP671305', 'CP-671305', 'CP 671305 - Bio-X', '(R)-2-(4-((2-(benzo[d][1,3]dioxol-5-yloxy)nicotinamido)methyl)-3-fluorophenoxy)propanoic acid', '(R)-2-(4-((((2-((Benzo(1,3)dioxol-5-yl)oxy)pyridin-3-yl)carbonyl)amino)methyl)-3-fluorophenoxy)propionic acid', 'CHEMBL3182164', 'DTXSID6047282', '9LH034R9R9', 'Propanoic acid, 2-(4-((((2-(1,3-benzodioxol-5-yloxy)-3-pyridinyl)carbonyl)amino)methyl)-3-fluorophenoxy)-, (2R)-', 'CNIGFESSDPOCKS-CYBMUJFWSA-N', 'UNII-9LH034R9R9', 'SCHEMBL2154519', 'DTXCID4027282', 'EX-A1899', 'Tox21_300446', 'BDBM50555898', 'AKOS040758617', 'CS-6774', 'NCGC00248048-01', 'NCGC00254378-01', 'AC-36237', 'BC161230', 'MS-28263', 'CP 671305', 'HY-101803', 'CAS-445295-04-5', 'S0127', 'Q27272705', '(2R)-2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid', '(R)-2-[4-({[2-(benzo[1,3]dioxol-5-yloxy)-pyridine-3-carbonyl]-amino}-methyl )-3-fluoro-phenoxy]-propionic acid', '(R)-2-[4-({[2-(Benzo[1,3]dioxol-5-yloxy)-pyridine-3-carbonyl]-amino}-methyl)-3-fluoro-phenoxy]-propionic acid', '445295-04-5', 'CP671305', '445295-04-5']	454.117629	1.1021299999999996	both	mcebio	pluskal_mce_1D1_N10_id
GMHIOMMKSMSRLY-UHFFFAOYSA-N	GMHIOMMKSMSRLY	Nc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc4c(cc3)OCCO4)CC2)ccc1	Nc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc4c(cc3)OCCO4)CC2)ccc1	DASA-58	['DASA-58', '1203494-49-8', '3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline', 'DASA58', 'CHEMBL1089334', 'ML203', '3-((4-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)-1,4-diazepan-1-yl)sulfonyl)aniline', '3-{[4-(2,3-Dihydro-1,4-Benzodioxin-6-Ylsulfonyl)-1,4-Diazepan-1-Yl]sulfonyl}aniline', 'DASA 58', 'SCHEMBL12354635', 'CHEBI:93419', 'GTPL10556', 'HMS3873J13', 'BCP16322', 'EX-A2300', 'BDBM50361557', 'ML-203', 's7928', 'AKOS030526314', 'CCG-269271', 'compound 1 [PMID: 21958545]', 'CS-5257', 'NCGC00185916-01', 'NCGC00185916-06', 'AC-32925', 'BS-14545', 'HY-19330', 'C71692', 'Q27165121', 'Z2512157899', '3-{[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline', 'DASA-58', 'DASA-58', '1203494-49-8']	453.102827	-0.3961499999999973	both	mcebio	pluskal_mce_1D1_N10_id
DSOJSZXQRJGBCW-CABCVRRESA-N	DSOJSZXQRJGBCW	NC1CC1c1ccc(-c2cc(O)ccc2)cc1	N[C@H]1C[C@@H]1c1ccc(-c2cc(O)ccc2)cc1	OG-L002	"['OG-L002', '1357302-64-7', ""4'-((1R,2S)-2-aminocyclopropyl)-[1,1'-biphenyl]-3-ol"", ""4'-((1R,2S)-2-aminocyclopropyl)biphenyl-3-ol"", '3-[4-[(1R,2S)-2-Aminocyclopropyl]phenyl]phenol', '3-{4-[(1R,2S)-2-aminocyclopropyl]phenyl}phenol', 'GTPL7023', 'OGL002', 'SCHEMBL6837351', 'CHEMBL4289507', 'OGL002;OGL 002', 'BDBM179446', 'BCP12278', 'EX-A2117', 'NSC825287', 's7237', 'AKOS027422749', 'CCG-266763', 'NSC-825287', 'AC-32706', 'BS-14970', 'HY-19333', 'CS-0015247', 'C72434', 'J-006764', 'Q27088151', ""rel-4'-((1R,2S)-2-Aminocyclopropyl)-[1,1'-biphenyl]-3-ol"", ""US9676701, 4 4'-((trans)-2-aminocyclopropyl)biphenyl-3-ol hydrochloride"", '1357300-15-2', 'OG-L002', 'OG-L002', '1357302-64-7']"	225.115364	1.97666	positive	mcebio	pluskal_mce_1D1_N10_id
PTPNCCWOTBBVJR-UHFFFAOYSA-N	PTPNCCWOTBBVJR	CCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1	CCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1	306974-70-9	['306974-70-9', 'GW-1100', 'GW1100', 'GW 1100', 'ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate', 'Benzoic acid, 4-[5-[(2-ethoxy-5-pyrimidinyl)methyl]-2-[[(4-fluorophenyl)methyl]thio]-4-oxo-1(4H)-pyrimidinyl]-, ethyl ester', 'Ethyl 4-(5-((2-ethoxypyrimidin-5-yl)methyl)-2-((4-fluorobenzyl)thio)-4-oxopyrimidin-1(4H)-yl)benzoate', 'CID 11692123', 'GTPL1057', 'CHEMBL4303679', 'SCHEMBL12180353', 'DTXSID80470686', 'AKOS016359129', 'CS-0280', 'AC-33178', 'HY-50691', 'MS-29654', 'F83494', 'A924770', 'Q27077936', 'GPR40 Antagonist, GW1100 - CAS 306974-70-9', '306974-70-9', 'GW-1100', '306974-70-9']	520.158055	4.540720000000004	positive	mcebio	pluskal_mce_1D1_N10_id
XWBXJBSVYVJAMZ-UHFFFAOYSA-N	XWBXJBSVYVJAMZ	CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1	CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1	AZD8329	['AZD8329', '1048668-70-7', 'AZD-8329', 'AZD 8329', 'UNII-5B38CV1212', '4-[4-(2-Adamantylcarbamoyl)-5-Tert-Butyl-Pyrazol-1-Yl]benzoic Acid', '5B38CV1212', 'CHEMBL2177609', '4-(4-(Adamant-2-ylcarbamoyl)-5-tert-butylpyrazol-1-yl)benzoic acid', 'Benzoic acid, 4-(5-(1,1-dimethylethyl)-4-((tricyclo(3.3.1.13,7)dec-2-ylamino)carbonyl)-1H-pyrazol-1-yl)-', '4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid', '4-(4-((1r,3r,5r,7r)-adamantan-2-ylcarbamoyl)-5-(tert-butyl)-1H-pyrazol-1-yl)benzoic acid', '4-(4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl)benzoic acid', 'XWBXJBSVYVJAMZ-UHFFFAOYSA-N', 'SCHEMBL617351', 'GTPL7715', 'SCHEMBL26657984', 'AZD 8329 [WHO-DD]', 'BDBM50399335', 'AKOS040741201', 'HY-18173', 'MS-27401', 'CS-0007401', 'Q27074800', 'Q27452643', '4-[4-(2-adamantylcarbamoyl)-5-tertbutyl-pyrazol-1-yl]benzoic acid', '4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl] benzoic acid', '4-{5-tert-butyl-4-[(1R,2s,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-2-ylcarbamoyl]-1H-pyrazol-1-yl}benzoic acid', 'AZD8329', 'AZD8329', '1048668-70-7']	421.236542	4.068360000000003	both	mcebio	pluskal_mce_1D1_N10_id
KCWZGJVSDFYRIX-YFKPBYRVSA-N	KCWZGJVSDFYRIX	COC(=O)C(N)CCCN=C(N)N[N+](=O)[O-]	COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-]	L-NAME	"['L-NAME', 'NG-NITROARGININE METHYL ESTER', '50903-99-6', 'N(G)-Nitro-L-arginine methyl ester', 'N-Nitroarginine methyl ester', 'N(G)-Nitroarginine methyl ester', 'Ng-nitro-L-arginine methyl ester', 'N-Nitro-L-arginine methylester', 'methyl (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoate', 'CHEMBL7890', 'V55S2QJN2X', 'methyl Nw-nitro-L-argininate', 'n-nitro-arginine methyl ester', 'N(5)-(Imino(nitroamino)methyl)-L-ornithine methyl ester', 'CHEBI:7549', 'L-Ornithine, N(5)-(imino(nitroamino)methyl)-, methyl ester', 'N-omega-NITRO-L-ARGININE METHYL ESTER', 'N-omega-Nitro-O-arginine methyl ester', 'UNII-V55S2QJN2X', 'N(sup G)-Nitro-L-arginine methyl ester', 'Ngamma-Nitro-L-arginine methyl ester', 'AmbotzHAA5810', 'N(omega)-Nitro-L-arginine methyl ester', 'Tocris-0665', 'Arg(NO2)-OMe', 'Lopac0_000848', 'BSPBio_001221', 'KBioGR_000561', 'KBioSS_000561', 'GTPL5213', 'SCHEMBL3034749', 'L-NG-nitroarginine methyl ester', 'KBio2_000561', 'KBio2_003129', 'KBio2_005697', 'KBio3_001001', 'KBio3_001002', 'KCWZGJVSDFYRIX-YFKPBYRVSA-N', 'Bio1_000442', 'Bio1_000931', 'Bio1_001420', 'Bio2_000441', 'Bio2_000921', 'HMS1362M03', 'HMS1792M03', 'HMS1990M03', 'methyl N(gamma)-nitro-L-argininate', 'omega-nitro-l-arginine methyl ester', 'nomega-nitro-l-arginine methyl ester', 'HSCI1_000257', 'Methyl (2S)-2-amino-5-[(amino-nitramido-methylidene)amino]pentanoate', 'AKOS030213027', 'AKOS040747206', 'CCG-204931', 'DB12750', 'SDCCGSBI-0050824.P002', 'IDI1_002196', 'NCGC00024717-01', 'NCGC00024717-02', 'NCGC00024717-03', 'NCGC00024717-04', 'NCGC00024717-05', 'NCGC00024717-07', 'NCGC00024717-12', 'TS-08439', 'C04337', 'EN300-204407', 'N.OMEGA.-NITRO-L-ARGININE METHYL ESTER', 'methyl N(5)-(N-nitrocarbamimidoyl)-L-ornithinate', 'Q27081090', 'N5-[Imino(nitroamino)methyl]-L-ornithine, methyl ester', 'L-Ornithine, N^5-[imino(nitroamino)methyl]-, methyl ester', 'methyl (2S)-2-amino-5-(1-nitrocarbamimidamido)pentanoate', ""methyl (2S)-2-amino-5-(N'-nitrocarbamimidamido)pentanoate"", 'methyl (2S)-2-amino-5-[(N-nitrocarbamimidoyl)amino]pentanoate', 'methyl (2S)-2-amino-5-[[amino(nitramido)methylene]amino]pentanoate', '51298-62-5', 'L-NAME (hydrochloride)', 'L-NAME hydrochloride', 'H-Arg(NO2)-OMe.HCl', 'LNAME hydrochloride', 'H-Arg(NO2)-Ome HCl', 'Methyl N5-(imino(nitroamino)methyl)-L-ornithine monohydrochloride', 'L-NAME HCl', 'NG-Nitro-L-arginine methyl ester hydrochloride', '(S)-Methyl 2-amino-5-(3-nitroguanidino)pentanoate hydrochloride', 'Nomega-Nitro-L-arginine methyl ester hydrochloride', 'TFX6A1PRZ1', 'CHEMBL1256014', 'N(gamma)-nitro-L-arginine methyl ester hydrochloride', 'methyl (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoate;hydrochloride', '(S)-Methyl 2-amino-5-(3-nitroguanidino)-pentanoate hydrochloride', 'SMR000326681', 'H-Arg(NO)-OMe HCl', 'EINECS 257-116-1', 'NG-Nitro-L-arginine Methyl Ester, Hydrochloride', 'Arg(NO2)-OMe HCl', 'Arg(NO2)-OMe.HCl', 'L-NAME  HCl', 'L-NAME monohydrochloride', 'UNII-TFX6A1PRZ1', 'N?-Nitro-L-arginine methyl ester hydrochloride', 'C7H15N5O4.HCl', 'MLS001056504', 'MLS002153217', 'L-Nitro Arginine Methyl Ester', 'H-Ala(NO2)-OMe hydrochloride', 'H-Arg(NO2)-Ome hydrochloride', 'SCHEMBL18812631', 'DTXSID10199292', 'CHEBI:131182', 'ACT10837', 'Tox21_500848', 'HB1352', 'HY-18729A', 'methyl (2S)-2-amino-5-(3-nitrocarbamimidamido)pentanoate hydrochloride', 'MFCD00039052', 's2877', 'AKOS015924237', 'L-Ornithine, N5-[imino(nitroamino)methyl]-, methyl ester,monohydrochloride', ""methyl (2S)-2-amino-5-(N'-nitrocarbamimidamido)pentanoate hydrochloride"", 'CCG-222152', 'CS-5077', 'FD10543', 'LP00848', 'METHYL NW-NITRO-L-ARGININATE HCL', 'NCGC00261533-01', 'AS-17653', 'Methyl Nw-nitro-L-argininate hydrochloride', 'L-NG-Nitroarginine Methyl Ester (L-NAME)', 'EU-0100848', 'N0661', 'EN300-204406', 'M03104', 'N 5751', 'methyl N(gamma)-nitro-L-argininate hydrochloride', ""N\\'-Nitro-L-arginine-methyl ester hydrochloride"", 'omega-nitro-l-arginine methyl ester hydrochloride', 'SR-01000597831', 'J-300042', 'n-omega-nitro-l-arginine methyl ester hydrochloride', 'SR-01000597831-1', 'H-Arg(NO2)-OMe inverted exclamation mark currencyHCl', 'Q27224955', 'N(gamma)-nitro-L-arginine methyl ester monohydrochloride', 'Z2009977611', 'N.OMEGA.-NITRO-L-ARGININE METHYL ESTER HYDROCHLORIDE', 'L-NAME HCl;H-Arg(NO2)-OMe HCl;N-Nitro-L-arginine methyl ester hydrochloride', 'NG-Nitroarginine methyl ester hydrochloride', 'L-NAME', 'L-NAME (hydrochloride)', '51298-62-5']"	233.112404	-1.6370999999999976	both	mcebio	pluskal_mce_1D1_N10_id
CWZUTHDJLNZLCM-DFBGVHRSSA-N	CWZUTHDJLNZLCM	NC(=O)c1nn(CC(=O)N2C(C(=O)Nc3nc(Br)ccc3)CC3CC32)c2ccccc12	NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nc(Br)ccc2)c2ccccc12	Complement factor D-IN-1	['Complement factor D-IN-1', 'Complement?factor?D-IN-1', '1386455-76-0', '1-[2-[(1R,3S,5R)-3-[(6-bromopyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide', '1-[2-[(1~{r},3~{s},5~{r})-3-[(6-Bromanylpyridin-2-Yl)carbamoyl]-2-Azabicyclo[3.1.0]hexan-2-Yl]-2-Oxidanylidene-Ethyl]indazole-3-Carboxamide', 'CHEMBL3683753', 'SCHEMBL13837056', 'GTPL11282', 'CWZUTHDJLNZLCM-DFBGVHRSSA-N', 'BDBM171350', 'AKOS032954042', 'compound 2 [PMID: 28621538]', 'MS-28986', 'example 727 [WO2012093101A1]', 'HY-102034', 'CS-0022828', 'US9085555, 727', '1-{2-[(1R,3S,5R)-3-(6-Bromo-pyridin-2-ylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indazole-3-carboxylic acid amide', '8NQ', 'Complement\xa0factor\xa0D-IN-1', 'Complement factor D-IN-1', 'Complement\xa0factor\xa0D-IN-1', '1386455-76-0']	482.070201	1.0570600000000006	both	mcebio	pluskal_mce_1D1_N11_id
GJMZWYLOARVASY-NTCAYCPXSA-N	GJMZWYLOARVASY	CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1	CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1	FM-381	['FM-381', '2226521-65-7', 'FM381', '(E)-2-cyano-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide', '2-Cyano-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide', 'CHEMBL4564280', 'SCHEMBL22511805', 'TQR1213', 'BDBM202553', '2-Cyano-3-[5-(3-Cyclohexyl-3,5,8,10-Tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-Pentaen-4-Yl)furan-2-Yl]-~{n},~{n}-Dimethyl-Prop-2-Enamide', 'BCP29350', 'BPD52165', 'EX-A1533', 's8541', 'AKOS037515635', 'FM 381; FM381', 'CCG-268983', 'AC-35592', 'BS-16099', 'FM-381, >=98% (HPLC)', 'HY-102046', 'CS-0022839', '(E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide', '(E/Z)-2-cyano-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide (4)', '79T', 'A16805', 'FM-381', 'FM-381', '2226521-65-7']	428.196074	3.3814100000000016	positive	mcebio	pluskal_mce_1D1_N11_id
SCMSYZJDIQPSDI-SRVKXCTJSA-N	SCMSYZJDIQPSDI	CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O	76684-89-4	['76684-89-4', 'e-64c', 'Loxistatin acid', 'E 64c', 'EP 475', 'NSC 694279', 'MLS000028693', 'E-64-c', '(2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid', 'SMR000058872', 'N-(N-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine', '(2S,3S)-trans-Epoxysuccinyl-L-leucylamido-3-methylbutane', 'CHEMBL418661', 'MFCD00132882', 'L-trans-Epoxysuccinyl-Leu-3-methylbutylamide', 'Loxistatin Acid (E-64C)', '(2S,3S)-3-(((S)-1-(Isopentylamino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acid', 'EP 475 (Enzyme inhibitor)', 'SR-01000000286', 'BRN 6688621', 'Loxistatinacid', 'loxistatin-acid', 'Opera_ID_1991', 'E-64c Calpain Inhibitor', 'E-64c, Calpain Inhibitor', '(+)-(2S,3S)-3-((S)-3-Methyl-1-(3-methylbutylcarbamoyl)butylcarbamoyl)-2-oxiranecarboxylic acid', 'epoxysuccinyl derivative E64c', 'cid_123664', 'SCHEMBL3281530', 'BDBM16510', 'CHEBI:188280', 'HMS3886L13', 'EX-A4095', 's7392', 'AKOS027250809', 'CCG-207845', 'CCG-208199', 'HO-tES-Leu-NH-CH2-CH2CH(CH3)2', 'NCGC00023595-03', '(2S,3S)-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}oxirane-2-carboxylic acid', 'Oxiranecarboxylic acid, 3-(((3-methyl-1-(((3-methylbutyl)amino)carbonyl)butyl)amino)carbonyl)-, (2S-(2-alpha,3-beta(R*)))-', 'Oxiranecarboxylic acid, 3-(((3-methyl-1-(((3-methylbutyl)amino)carbonyl)butyl)amino)carbonyl)-, (2S-(2alpha,3beta(R*)))-', 'HY-100227', 'CS-0018373', 'SR-01000000286-2', 'SR-01000000286-3', 'BRD-K21937671-001-10-0', '(2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid', '(2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxidanylidene-pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid', '(2S,3S)-3-[[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-oxomethyl]-2-oxiranecarboxylic acid', '(2R,3S)-3-((S)-1-(isopentylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)oxirane-2-carboxylic acid', '76684-89-4', 'E 64c', '76684-89-4']	314.184172	0.5316000000000012	both	mcebio	pluskal_mce_1D1_N11_id
GYYDQHBKIHQHEB-UHFFFAOYSA-N	GYYDQHBKIHQHEB	O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ncc(-c2ccccc2)cc1	O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ncc(-c2ccccc2)cc1	IWP-O1	['IWP-O1', '2074607-48-8', '2-(5-Phenyl-4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl)-N-(5-phenylpyridin-2-yl)acetamide', 'CHEMBL3970245', 'N-(5-Phenylpyridin-2-yl)-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide', 'SCHEMBL19933863', 'EX-A3256', 'BDBM50205410', 's8645', 'AKOS037515665', 'CCG-269041', 'AC-35898', 'BS-15812', 'HY-100853', 'CS-0020521', 'D81173', 'A16846', 'IWP-O1', 'IWP-O1', '2074607-48-8']	432.169859	3.1871300000000016	both	mcebio	pluskal_mce_1D1_N11_id
WCWUXEGQKLTGDX-LLVKDONJSA-N	WCWUXEGQKLTGDX	Cc1cc2c(ccc(Oc3ncnn4cc(OCC(C)O)c(C)c34)c2F)[nH]1	Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)c2F)[nH]1	Brivanib	['Brivanib', '649735-46-6', 'BMS-540215', 'BMS 540215', 'Brivanib [USAN]', 'Brivanib (BMS-540215)', 'BMS540215', '(R)-1-((4-((4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY)-5-METHYLPYRROLO[2,1-F][1,2,4]TRIAZIN-6-YL)OXY)PROPAN-2-OL', 'CHEMBL377300', 'DDU33B674I', '(2R)-1-[4-[(4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY]-5-METHYL-PYRROLO[2,1-F][1,2,4]TRIAZIN-6-YL]OXYPROPAN-2-OL', 'Brivanib (USAN)', '(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol', '(R)-1-(4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yloxy)propan-2-ol', '(R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[1,2-f][1,2,4]triazin-6-yloxy)propan-2-ol', '(R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy)propan-2-ol', '1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-2-propanol', '2-Propanol, 1-((4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yl)oxy)-, (2R)-', 'UNII-DDU33B674I', 'BRIVANIB [MI]', 'BRIVANIB [WHO-DD]', 'Brivanib,BMS-540215', 'MLS006011288', 'GTPL5671', 'SCHEMBL1227589', 'CHEBI:94562', 'DTXSID60215294', 'EX-A011', 'CHEBI:167686', 'BCPP000317', 'BDBM50184807', 'MFCD13194684', 'NSC799368', 's1084', 'AKOS015920386', 'AKOS015949459', 'BMS 540215;Unii-ddu33B674i', 'AC-5252', 'BCP9000449', 'CCG-268296', 'CS-0148', 'DB11958', 'NSC-799368', 'NCGC00263160-01', '(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol', 'AS-16273', 'HY-10337', 'SMR004703038', 'NS00070985', 'SW219896-1', 'A24076', 'D09589', 'J-500907', 'BRD-K28428262-001-01-7', 'Q27075503', '(2R)-1-[4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4 ]triazin-6-yloxy]propanol', '(r)-1-(4-(4-fluoro-2-methyl-1h-indol-5-yloxy)-5- methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy)propan- 2-ol', 'Brivanib (BMS540215)', 'Brivanib - BMS-540215', 'EC-000.2327', 'Brivanib', 'Brivanib', '649735-46-6']	370.144119	1.3791599999999995	both	mcebio	pluskal_mce_1D1_N11_id
XGVXKJKTISMIOW-ZDUSSCGKSA-N	XGVXKJKTISMIOW	Cc1c(-c2cc3c(s2)c(=O)[nH]c(C2CC4CCN2CC4)n3)cn[nH]1	Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@@H]2CC4CCN2CC4)n3)cn[nH]1	Simurosertib	['Simurosertib', 'TAK-931', '1330782-76-7', 'Simurosertib [USAN]', 'LST350G3XU', 'TAK931F', 'UNII-LST350G3XU', 'Tak 931', 'WHO 11008', '2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one', 'Thieno(3,2-d)pyrimidin-4(3H)-one, 2-(2S)-1-azabicyclo(2.2.2)oct-2-yl-6-(3-methyl-1H-pyrazol-4-yl)-', 'TAK931', '(S)-6-(3-methyl-1H-pyrazol-4-yl)-2-(quinuclidin-2-yl)thieno[3,2-d]pyrimidin-4(1H)-one', '(S)-6-(3-methyl-1H-pyrazol-4-yl)-2-(quinuclidin-2-yl)thieno[3,2-d]pyrimidin-4(3H)-one', '2-((2S)-1-azabicyclo(2.2.2)octan-2-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno(3,2-d)pyrimidin-4-one', '2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one', 'SIMUROSERTIB [INN]', 'Simurosertib (TAK-931)?', 'SIMUROSERTIB [WHO-DD]', 'CHEMBL4297644', 'SCHEMBL12459022', 'SCHEMBL19410618', 'SCHEMBL21451200', 'GTPL10317', 'XGVXKJKTISMIOW-ZDUSSCGKSA-N', 'EX-A2702', 'BDBM50506350', 'ZB1533', 'AKOS040736357', 'example 108 [US9655900B2]', 'AC-36305', 'MS-25218', 'HY-100888', 'CS-0020550', 'F90328', 'A936356', '2-((2S)-1-AZABICYCLO(2.2.2)OCT-2-YL)-6-(3-METHYL-1H-PYRAZOL-4-YL)THIENO(3,2-D)PYRIMIDIN-4(3H)-ONE', '2-[(2S)-1-azabicyclo[2.2.2]oct-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4 (3H)-one', 'O1V', 'Simurosertib', 'Simurosertib', '1330782-76-7']	341.131031	2.821950000000001	positive	mcebio	pluskal_mce_1D1_N11_id
HCZHHEIFKROPDY-UHFFFAOYSA-N	HCZHHEIFKROPDY	O=C(O)c1cc(=O)c2ccccc2[nH]1	O=C(O)c1cc(=O)c2ccccc2[nH]1	kynurenic acid	['kynurenic acid', '4-Hydroxyquinoline-2-carboxylic acid', '492-27-3', '13593-94-7', '4-oxo-1,4-dihydroquinoline-2-carboxylic acid', 'Kynurenate', 'Transtorine', 'Quinurenic acid', '4-Hydroxyquinaldic acid', '1,4-Dihydro-4-oxoquinoline-2-carboxylic acid', '4-Hydroxy-2-quinolincarboxylic acid', 'Kinurenic acid', 'Kynuronic acid', '2-Quinolinecarboxylic acid, 4-hydroxy-', '4-Hydroxy-2-quinolinecarboxylic acid', '4-Hydroxyquinaldinic acid', '4-oxo-1H-quinoline-2-carboxylic acid', 'Quinaldic acid, 4-hydroxy-', 'KYNA', 'NSC 58973', 'kynurenic-acid', 'CHEBI:18344', 'NSC58973', 'NSC-58973', '2-Carboxy-4-hydroxyquinoline', 'CHEMBL299155', 'H030S2S85J', 'MFCD00006753', 'MFCD03197717', '4-Oxo-1,4-dihydro-quinoline-2-carboxylic acid', '1,4-DIHYDRO-4-OXOQUINOLINE-2-CARBOXYLICACID', '4-hydroxyquinoline-2-carboxylate', 'CCRIS 4428', 'SR-01000075455', 'EINECS 207-751-5', 'Kynurensaeure', 'UNII-H030S2S85J', '4-Hydroxyquinaldate', 'KYA', '4-hydroxy-Quinaldate', '4-Hydroxyquinaldinate', 'Spectrum_001116', 'Tocris-0223', '4-hydroxy-Quinaldic acid', 'Spectrum2_001342', 'Spectrum3_001390', 'Spectrum4_000814', 'Spectrum5_001318', 'Lopac-K-3375', 'Quinurenic acid|Kynurenate', 'Biomol-NT_000229', 'bmse000410', 'Kynurenic acid, >=98%', 'KYNURENIC ACID [MI]', 'Lopac0_000716', 'Oprea1_032085', 'SCHEMBL22979', 'BSPBio_002980', 'KBioGR_001327', 'KBioSS_001596', 'MLS002172436', 'DivK1c_000309', 'SPECTRUM1500688', 'SPBio_001523', 'BPBio1_001350', 'GTPL2918', 'DTXSID8075417', '4-Hydroxy-2-chinolincarbonsaeure', 'BDBM81975', 'HCZHHEIFKROPDY-UHFFFAOYSA-', 'HMS500P11', 'KBio1_000309', 'KBio2_001596', 'KBio2_004164', 'KBio2_006732', 'KBio3_002200', 'NINDS_000309', '4-hydroxyquinolinium-2-carboxylate', 'HMS1736A10', 'HMS1921C20', 'HMS2269G22', 'HMS3262O13', 'HMS3266C13', 'HMS3411C03', 'HMS3675C03', 'HMS3885D20', '4-Hydroxyquinoline-2-carboxylicacid', 'AMY18102', 'Tox21_500716', 'BDBM50233945', 'CCG-39280', 'HB0362', 'PDSP1_000132', 'PDSP2_000131', 's4719', '4-Hydroxy-quinoline-2-carboxylic acid', 'AKOS000118368', 'AKOS000277721', 'CS-W020664', 'DB11937', 'GS-3763', 'HY-W110662', 'LP00716', 'SB67494', 'SB67643', 'SDCCGSBI-0050694.P003', 'IDI1_000309', 'NSC_5280455', 'SMP1_000172', 'NCGC00015581-01', 'NCGC00015581-02', 'NCGC00015581-03', 'NCGC00015581-04', 'NCGC00015581-05', 'NCGC00015581-06', 'NCGC00015581-07', 'NCGC00015581-08', 'NCGC00015581-09', 'NCGC00015581-14', 'NCGC00024505-01', 'NCGC00024505-02', 'NCGC00024505-03', 'NCGC00024505-04', 'NCGC00024505-05', 'NCGC00024505-06', 'NCGC00024505-07', 'NCGC00261401-01', 'BK166244', 'CAS_492-27-3', 'SMR000112310', 'SY152524', 'HY-100806', '4-oxo-1,4-dihydroquinoline-2-carboxylicacid', 'BB 0262293', 'CS-0168103', 'EU-0100716', 'FT-0670692', 'FT-0683827', 'H0303', 'NS00014859', 'EN300-13998', 'C01717', 'K 3375', 'K-8900', 'S12153', 'A847277', 'AE-641/00585057', 'Q642217', 'J-006786', 'SR-01000075455-1', 'SR-01000075455-3', 'Z94602408', '6F535706-B297-4930-A3FC-7A2823830118', 'InChI=1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)', 'ALBB-014130', 'BBL027606', 'STL294769', 'STL301826', 'DB-008408', 'DB-081634', 'kynurenic acid', 'Kynurenic acid', '492-27-3']	189.042593	1.64306	both	mcebio	pluskal_mce_1D1_N11_id
CSFVFDHRYKBBPD-UHFFFAOYSA-N	CSFVFDHRYKBBPD	Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1	Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1	CAY10602	['CAY10602', '374922-43-7', '1-(4-fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine', 'CHEMBL3941013', '3-(benzenesulfonyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxalin-2-amine', 'CAY 10602', 'SIRT1 Activator II', 'Oprea1_667095', 'SCHEMBL3483653', 'DTXSID00365601', 'BCP32626', 'ZPA92243', 'BDBM50193077', 'MFCD02236691', 's5918', 'AKOS016397864', 'CAY 10602?', 'CS-7728', 'NCGC00351779-01', 'AS-56036', 'CAY-10602; CAY 10602', 'HY-104073', 'F1204', 'N16897', 'STL303186', 'CAY10602', 'CAY10602', '374922-43-7']	418.089975	2.4843200000000003	both	mcebio	pluskal_mce_1D1_N11_id
URWYQGVSPQJGGB-DHUJRADRSA-N	URWYQGVSPQJGGB	COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNCC(O)c1c2ccc(=O)[nH]c2c(O)cc1	COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1	Batefenterol	"['Batefenterol', '743461-65-6', 'GSK-961081', 'GSK961081A', 'GSK961081', 'TD-5959', 'Batefenterol [USAN]', '1IAT42T80T', 'GSK-961081A', '743461-65-6 (free base)', ""(R)-1-(3-((2-Chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate"", 'Batefenterol (USAN)', ""Carbamic acid, N-(1,1'-biphenyl)-2-yl-, 1-(3-((2-chloro-4-((((2R)-2-(1,2-dihydro-8-hydroxy-2-oxo-5-quinolinyl)-2-hydroxyethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)-4-piperidinyl ester"", 'Batefenterol [USAN:INN]', 'UNII-1IAT42T80T', 'Batefenterol?', 'BATEFENTEROL [INN]', 'BATEFENTEROL [WHO-DD]', 'SCHEMBL384465', 'CHEMBL3039518', 'GSK-961081;  Batefenterol', 'URWYQGVSPQJGGB-DHUJRADRSA-N', 'EX-A2812', 'GSK-961081;[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate', 'BDBM50084437', 'AKOS030632997', 'CS-6282', 'DB12526', 'AC-29873', 'AS-77507', 'HY-12980', 'NS00073131', 'C76373', 'D10545', 'A901395', 'Q27252454', '[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate', '1-(3-((2-CHLORO-4-((((2R)-2-HYDROXY-2-(8-HYDROXY-2-OXO-1,2-DIHYDROQUINOLIN-5-YL)ETHYL)AMINO(METHYL)-5-METHOXYPHENYL)AMINO)-3-OXOPROPYL)PIPERIDIN-4-YL (BIPHENYL-2-YL)CARBAMATE', '1-(3-((2-Chloro-4-((((2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl (biphenyl-2-yl)carbamate', 'Biphenyl-2-ylcarbamic acid 1-[2-(2-chloro-4-{[(r)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]methyl}-5-methoxyphenylcarbamoyl)-ethyl]piperidin-4-yl ester', 'Biphenyl-2-ylcarbamic acid 1-[2-[[2-chloro-4-[[[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyl]ethyl]piperidin-4-yl ester; GSK 961081A', 'J3.522.159J', '(R)-1-(3-((2-Chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl [1,1-biphenyl]-2-ylcarbamate', 'GSK961081; TD-5959', 'Batefenterol', 'Batefenterol', '743461-65-6']"	739.277276	4.723590000000006	both	mcebio	pluskal_mce_1D1_N11_id
HYBAKUMPISVZQP-DEOSSOPVSA-N	HYBAKUMPISVZQP	N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1	N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4C[C@@H]4CCO4)CC3)n2)cc1	PF-06882961	['PF-06882961', 'Danuglipron', '2230198-02-2', 'Danuglipron [USAN]', 'DN9IUI24GP', '(S)-2-((4-(6-((4-cyano-2-fluorobenzyl)oxy)pyridin-2-yl)piperidin-1-yl)methyl)-1-(oxetan-2-ylmethyl)-1H-benzo[d]imidazole-6-carboxylic acid', '2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid', '1H-Benzimidazole-6-carboxylic acid, 2-((4-(6-((4-cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-', 'UK4', 'Danuglipron [WHO-DD]', 'UNII-DN9IUI24GP', 'DANUGLIPRON [INN]', 'CHEMBL4518483', 'SCHEMBL20266351', 'C31H30FN5O4', 'GTPL12064', 'BDBM349662', 'DTXSID601101457', 'EX-A3607', 's9851', 'WHO 11630', 'AKOS040734445', 'AS-0827', 'US10208019, Example 1A-09', 'US10208019, Example 4A-01', 'AC-31472', 'PF6882961', 'PF06882961', 'PF-06882961?', 'Q63141738', '2-((4-(6-((4-CYANO-2-FLUOROBENZYL)OXY)PYRIDIN-2-YL)PIPERIDIN-1-YL)METHYL)-1-((2S)-OXETAN-2- YLMETHYL)-1H-BENZIMIDAZOLE-6-CARBOXYLIC ACID', '2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-1,3-benzodiazole-6-carboxylic acid', '2-[[4-[6-[(4-Cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazole-6-carboxylic acid', '2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid', '2-{[4-(6-{[(4-cyano-2-fluorophenyl)(methyl-d2)]oxy}pyridin-2-yl)piperidin-1-yl]methyl}-1-[(2S)-oxetan-2-ylmethyl]-1H-benzimidazole-6-carboxylic acid', 'MFCD32661373', '2-[[4-[6-[(4-cyano-2-fluoro-phenyl)methoxy]-2-pyridyl]-1-piperidyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid', 'PF-06882961', 'PF-06882961', '2230198-02-2']	555.228183	3.7234000000000034	both	mcebio	pluskal_mce_1D1_N11_id
BDXXSFOJPYSYOC-UHFFFAOYSA-N	BDXXSFOJPYSYOC	Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1	Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1	1301214-47-0	"['1301214-47-0', 'PF-05175157', 'PF 05175157', 'PF05175157', ""1-isopropyl-1'-(2-methyl-1H-benzo[d]imidazole-6-carbonyl)-4,6-dihydrospiro[indazole-5,4'-piperidin]-7(1H)-one"", 'P826WR56FI', 'CHEMBL3359265', 'PF5175157', ""1,4-Dihydro-1'-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-1-(1-methylethyl)-spiro[5H-indazole-5,4'-piperidin]-7(6H)-one"", ""Spiro[5H-indazole-5,4'-piperidin]-7(6H)-one,1,4-dihydro-1'-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-1-(1-methylethyl)-"", 'UNII-P826WR56FI', 'SCHEMBL1892015', 'C23H27N5O2', 'HMS3874K13', 'BCC21447', 'BCP25103', 'EX-A1660', 'BDBM50034371', 'MFCD28502250', 's6672', 'AKOS027470289', 'AKOS032960468', 'CS-7859', 'DB12096', 'SB17382', 'NCGC00421916-02', 'AC-31464', 'BS-15158', 'HY-12942', 'NS00073388', 'D80648', 'EN300-21614982', 'Q27286356', 'Z2327390391', ""1'-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)-1-(propan-2-yl)-1,4,6,7-tetrahydrospiro[indazole-5,4'-piperidin]-7-one"", ""1'-(2-methyl-3H-benzimidazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one"", ""1,4-Dihydro-1'-[2-methyl-1H-benzimidazol-6-yl)carbonyl]-1-(1-methylethyl)-spiro[5H-indazole-5,4'-piperidin]-7(6H)-one"", ""1-Isopropyl-1'-(2-methyl-1H-benzo[d]imidazole-6-carbonyl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one"", ""1-Isopropyl-1'-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one"", ""SPIRO(5H-INDAZOLE-5,4'-PIPERIDIN)-7(6H)-ONE, 1,4-DIHYDRO-1'-((2-METHYL-1H-BENZIMIDAZOL-6-YL)CARBONYL)-1-(1-METHYLETHYL)-"", '1301214-47-0', 'PF-05175157', '1301214-47-0']"	405.216475	3.052960000000001	both	mcebio	pluskal_mce_1D1_N12_id
XNBRWUQWSKXMPW-UHFFFAOYSA-N	XNBRWUQWSKXMPW	COc1c2nc(NC(=O)N3CCC(C)(O)CC3)sc2c(N2CCOCC2)cc1	COc1c2nc(NC(=O)N3CCC(C)(O)CC3)sc2c(N2CCOCC2)cc1	TOZADENANT	['TOZADENANT', '870070-55-6', 'SYN-115', '4-Hydroxy-N-(4-methoxy-7-morpholinobenzo[d]thiazol-2-yl)-4-methylpiperidine-1-carboxamide', 'SYN115', '4-HYDROXY-N-[4-METHOXY-7-(4-MORPHOLINYL)-2-BENZOTHIAZOLYL]-4-METHYL-1-PIPERIDINECARBOXAMIDE', 'RO-4494351', 'Tozadenant [USAN]', 'A2A (3)', 'RO4494351', 'Ro-4494351000', 'Ro-4494351-002', 'D9K857J81I', 'RO4494351-000', 'RO4494351-002', 'Tozadenant (USAN)', '4-Hydroxy-N-[4-methoxy-7-(4-morpholinyl)-2-benzo-thiazolyl]-4-methyl-1-piperidinecarboxamide', 'A2A-(3)', 'A-2A (3)', 'Ro-4494351-000', '1-Piperidinecarboxamide, 4-hydroxy-N-(4-methoxy-7-(4-morpholinyl)-2-benzothiazolyl)-4-methyl-', '4-Hydroxy-N-(4-methoxy-7-morpholinobenzo(d)thiazol-2-yl)-4-methylpiperidine-1-carboxamide', '4-Methoxy-7-morpholino-2-[(4-hydroxy-4-methylpiperidino)carbonylamino]benzothiazole', '4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide', '4-hydroxy-n-(4-methoxy-7-(4-morpholinyl)-2-benzothiazolyl)-4-methyl-1-piperidinecarboxamide', 'Tozadenant [USAN:INN]', 'UNII-D9K857J81I', 'TOZADENANT [INN]', 'TOZADENANT [WHO-DD]', 'GTPL5611', 'SCHEMBL1628246', 'CHEMBL2105747', 'CHEBI:177494', 'XNBRWUQWSKXMPW-UHFFFAOYSA-N', 'BCP06963', 'VJB07055', 'BDBM50011294', 'MFCD21642026', 'AKOS016005201', 'CS-0359', 'DB12203', 'PB19761', 'NCGC00378653-02', 'AS-34303', 'HY-10995', 'NS00071044', 'D10174', 'A862938', 'J-515524', 'Q27089009', 'RO-4494351; RO4494351; RO 4494351;SYN115; SYN 115; Tozadenant', '4-hydroxy-4-methyl-piperidine-1-carboxylic acid(4-methoxy-7-morpholin-4-yl-benzothiazol-2-yl)-amide', '9XW', 'A2A', 'TOZADENANT', 'Tozadenant', '870070-55-6']	406.167476	0.8681500000000004	missing	mcebio	pluskal_mce_1D1_N12_id
MNIGYIKCFSPQRJ-UHFFFAOYSA-N	MNIGYIKCFSPQRJ	CC(O)CN(CC(C)O)N=O	CC(O)CN(CC(C)O)N=O	53609-64-6	"['53609-64-6', 'Diisopropanolnitrosamine', 'N-Nitrosobis(2-hydroxypropyl)amine', 'DHPN', 'N-Bis(2-hydroxypropyl)nitrosamine', 'N,N-bis(2-hydroxypropyl)nitrous amide', 'N-Nitrosodiisopropanolamine', 'Di(2-hydroxypropyl)nitrosamine', ""2-Propanol, 1,1'-(nitrosoimino)bis-"", 'DIPN', 'Nitrosobis(2-hydroxypropyl)amine', ""2,2'-Bishydroxypropylnitrosamine"", 'N,N-Di-(2-hydroxypropyl)nitrosamine', ""2,2'-Dihydroxy-di-n-propylnitrosoamine"", 'N-Nitroso-N,N-di(2-hydroxypropyl)amine', ""2,2'-Dihydroxydipropylnitrosamine"", ""2-Propanol, 1,1'-nitrosoiminodi-"", ""2-Propanol, N-nitroso-1,1'-iminodi-"", '4J072HB2ND', ""DIPROPYLAMINE, 2,2'-DIHYDROXY-N-NITROSO-"", 'DHPN;Di(2-hydroxypropyl)nitrosamine;Diisopropanolnitrosamine', 'CCRIS 459', 'N-Nitrosobis(2-hydroxyproply)amine', 'BRN 2245909', 'UNII-4J072HB2ND', ""1,1'-(nitrosoimino)dipropan-2-ol"", ""1,1'-(nitrosoimino)bis(2-propanol)"", 'SCHEMBL103148', 'CHEMBL350868', '2,2-Dihydroxydipropylnitrosamine', 'DTXSID7021021', 'CHEBI:131518', '1,1-(Nitrosoimino)bis-2-propanol', 'N,N-bis(2-hydroxypropyl)nitrosamine', 'AKOS030255782', 'AM806750', 'AS-77359', 'N-Nitrosodiisopropanolamine, viscous liquid', 'HY-112085', 'CS-0043301', 'FT-0672945', 'D93760', '1-[(2-hydroxypropyl)(nitroso)amino]propan-2-ol', 'EN300-7698259', 'Diisopropanol nitrosamine disodium salt (Salt/Mix)', 'Q27225150', 'DHPN; Di(2-hydroxypropyl)nitrosamine; Diisopropanolnitrosamine', '53609-64-6', 'N-Bis(2-hydroxypropyl)nitrosamine', '53609-64-6']"	162.100442	-0.2685999999999999	missing	mcebio	pluskal_mce_1D1_N12_id
JUDKOGFHZYMDMF-UHFFFAOYSA-N	JUDKOGFHZYMDMF	Oc1c(O)cc2c(c1)CCNCC2c1ccccc1	Oc1c(O)cc2c(c1)CCNCC2c1ccccc1	67287-49-4	['67287-49-4', 'SKF 38393', 'SKF-38393', 'SK&F-38393', '2,3,4,5-Tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine', 'SKF-38393 free base', 'SKF38393', '1H-3-Benzazepine-7,8-diol, 2,3,4,5-tetrahydro-1-phenyl-', '2,3,4,5-Tetrahydro-1-phenyl-1H-3-benzazepine-7,8-diol', '1-phenyl-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol', '5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol', 'CHEMBL286080', 'R7TF327S2C', '67287-49-4 (free base)', 'SK-38393', '6-PHENYL-4-AZOBICYCLO[5.4.0]UNDECA-7,9,11-TRIENE-9,10-DIOL', '1-Phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol', '(+/-)-1-phenyl-2,3,4,5-tetrahydro-(1h)-3-benzazepine-7,8-diol', 'SK&F 38393', 'Biomol-NT_000034', 'BRN 1543419', 'SK&F-383933', '(+/-)-1-Phenyl-2,3,4,5-tetrahydro-(1H)-3-benzazepine-7,8-diol; (+/-)-SKF 38393; 2,3,4,5-Tetrahydro-1-phenyl-1H-3-benzazepine-7,8-diol; 2,3,4,5-Tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine', 'SK-383933', 'SKF-38,393', 'UNII-R7TF327S2C', 'Lopac0_000436', 'BSPBio_002384', 'GTPL935', '5-21-05-00258 (Beilstein Handbook Reference)', 'SCHEMBL469578', 'SPECTRUM1505101', 'BPBio1_001229', 'cid_147514', 'DTXSID10894836', 'CHEBI:110200', 'CHEBI:131801', 'BCP16347', 'BDBM50004923', 'PDSP1_001524', 'PDSP2_001508', 'R(+)SKF38393', '(A+/-)-SKF-38393 hydrochloride', 'AKOS040749511', 'CCG-204528', 'SDCCGSBI-0050421.P002', 'NCGC00015299-03', 'NCGC00015299-04', 'NCGC00015299-05', 'NCGC00015299-06', 'NCGC00015299-11', 'NCGC00024875-02', 'NCGC00024875-03', 'NCGC00024875-04', 'NCG-C00093856-01', '(+/-)-SKF-38393', '(+/-)- SKF 38393', 'SKF-38393, (+/-)-', 'L000563', 'Q7390598', 'BRD-A88548664-001-02-3', 'BRD-A88548664-004-01-9', '1-Phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol (SK&F 38393)', '1-Phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol(SKF 38393)', '1-Phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol; hydrochloride(SKF 38393)', 'RS(+/-)SKF 383931-Phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol', '()-1-Phenyl-2,3,4,5-tetrahydro-(1H)-3-benzazepine-7,8-diol; ()-SKF 38393; 2,3,4,5-Tetrahydro-1-phenyl-1H-3-benzazepine-7,8-diol; 2,3,4,5-Tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine', '62717-42-4', 'SKF 38393 (hydrochloride)', 'SKF 38393 hydrochloride', 'SKF38393 HCl', 'SKF-38393 hydrochloride', '1-Phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol hydrochloride', '(+/-)-SKF-38393 hydrochloride', 'SKF-38393 HCl', 'SKF-38393A', 'WIV5R2G7VP', '81633-77-4', '1H-3-Benzazepine-7,8-diol, 2,3,4,5-tetrahydro-1-phenyl-, hydrochloride', '2-phenyl-4-azabicyclo[5.4.0]undeca-7,9,11-triene-9,10-diol', 'NSC-320959', '62717-42-4 (HCl)', '2,3,4,5-Tetrahydro-1-phenyl-1H-3-benzazepine-7,8-diol hydrochloride', '(+/-)-1-Phenyl-2,3,4,5-tetrahydro-(1H)-3-benzazepine-7,8-diol hydrochloride', 'CHEMBL542700', '(+/-)-SKF-38393 hydrochloride;SKF-38393A', '(R)-SKF 38393 (hydrochloride)', 'SR-01000075378', 'SKF 38393A', 'UNII-WIV5R2G7VP', 'SKF-38393hydrochloride', 'C16H17NO2.HCl', 'MLS000859931', 'SKF 38393 HCl', 'SCHEMBL3425787', '(y)-SKF-38393 hydrochloride', 'DTXSID20936175', '(?)-SKF-38393 hydrochloride', 'BCP28880', 'EX-A3563', 'Tox21_500436', '1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrochloride', 'HB6111', 'HY-12520A', 'NSC320959', 'AKOS016012197', 'CCG-221740', 'CS-5354', 'LP00436', 'NSC 320959', 'NCGC00093856-01', 'NCGC00261121-01', 'AC-32754', 'AS-16874', 'SMR000326792', 'D-047', 'EU-0100436', 'S7993', '()-SKF-38393 hydrochloride;SKF-38393A', '(+/-)-SKF-38393 Hydrochloride, Crystalline', 'C75947', '( inverted question mark)-SKF-38393 hydrochloride', 'SR-01000075378-1', '( inverted exclamation markA)-SKF38393 hydrochloride', '( inverted exclamation markA)-SKF-38393 hydrochloride', '(+/-)-Skf-38393 hydrochloride d1 dopamin e receptor', '(+/-)-SKF-38393 hydrochloride, crystalline, >=98% (HPLC)', '(+/-)-1-Phenyl-2,3,4-tetrahydro(1H)-3-benzapezine-7,8-diol HCl', '5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride', '(+/-)-1-Phenyl-2,3,4,5-tetrahydro-(1H)-3-benzazepine-7,8- diol hydrobromide', '(+/-)-1-Phenyl-2,3,4-tetrahydro(1H)-3-benzapezine-7,8-diol hydrochloride', '1H-3-BENZAZEPINE-7,8-DIOL, 2,3,4,5-TETRAHYDRO-1-PHENYL-, HYDROCHLORIDE (1:1)', '1H-3-Benzazepine-7,8-diol, 2,3,4,5-tetrahydro-1-phenyl-,?hydrochloride (1:1)', '( inverted question mark)-1-Phenyl-2,3,4,5-tetrahydro-(1H)-3-benzazepine-7,8-diol hydrochloride', '(±)-SKF-38393 hydrochloride; SKF-38393A', '67287-49-4', 'SKF 38393 (hydrochloride)', '62717-42-4']	255.125929	1.28645	both	mcebio	pluskal_mce_1D1_N12_id
PTJGLFIIZFVFJV-UHFFFAOYSA-N	PTJGLFIIZFVFJV	O=C(CCCCCCC(=O)Nc1cnccc1)NO	O=C(CCCCCCC(=O)Nc1cnccc1)NO	pyroxamide	"['pyroxamide', '382180-17-8', 'N1-hydroxy-N8-(pyridin-3-yl)octanediamide', ""N-Hydroxy-N'-3-pyridinyloctanediamide"", ""N'-hydroxy-N-pyridin-3-yloctanediamide"", 'NSC-696085', ""Octanediamide, N-hydroxy-N'-3-pyridinyl-"", 'suberoyl-3-aminopyridineamide hydroxamic acid', 'NSC696085', ""N-Hydroxy-N'-(3-pyridyl)-1,8-octanediamide"", '12N86DSS23', 'C13H19N3O3', 'Octanedioic acid hydroxyamide pyridin-3-ylamide', 'NSC 696085', 'POLAR HYBRID COMPOUND', 'UNII-12N86DSS23', 'MLS006010135', 'SCHEMBL154681', 'CHEMBL353581', 'Pyroxamide, >=97% (HPLC)', 'CHEBI:93953', 'DTXSID70191595', 'EX-A085', 'BCPP000095', 'BCP02301', 'BDBM50473982', 'HB1395', 'MFCD13194970', 'AKOS015899763', 'DB12847', 'N1-hydroxy-N8-3-pyridinyloctanediamide', ""N-Hydroxy-N'-3-pyridinyloctanediamid e"", 'NCGC00346891-01', 'AC-36015', 'AS-19542', 'HY-13216', 'NCI60_034337', 'SMR004701260', 'CS-0003180', 'FT-0734893', 'NS00069328', 'A25478', 'A1-01901', 'BRD-K11663430-001-01-5', 'Q27165709', '8-(hydroxyamino)-8-oxo-N-(3-pyridyl)octanamide', 'Pyroxamide - NSC 696085', ""N-(3-Pyridyl)-N'-hydroxyoctanediamide"", ""N\\'-hydroxy-N-pyridin-3-yloctanediamide"", 'pyroxamide', 'Pyroxamide', '382180-17-8']"	265.142641	1.4854899999999998	both	mcebio	pluskal_mce_1D1_N12_id
NBQNWMBBSKPBAY-UHFFFAOYSA-N	NBQNWMBBSKPBAY	CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	iodixanol	"['iodixanol', '92339-11-2', 'Visipaque', 'Indixanol', 'Iodixanolum', 'Visipaque 270', 'Visipaque 320', 'OptiPrep', 'Iodixanolum [Latin]', '2-5410-3A', 'CCRIS 7567', 'UNII-HW8W27HTXX', 'HW8W27HTXX', 'NSC-760069', 'DTXSID2045523', 'CHEBI:31705', 'HSDB 8076', ""5,5'-((2-Hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)"", '2-541O-3A', 'DTXCID0025523', 'EC 618-837-0', 'Iodixanol [USAN:USP:INN:BAN]', 'Iodixanolum (Latin)', 'NSC 760069', ""5,5'-((2-hydroxypropane-1,3-diyl)bis(acetylazanediyl))bis(N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)"", 'IODIXANOL (MART.)', 'IODIXANOL [MART.]', 'IODIXANOL (USP-RS)', 'IODIXANOL [USP-RS]', ""1,3-Benzenedicarboxamide, 5,5'-((2-hydroxy-1,3-propanediyl)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-"", '5-[acetyl-[3-[N-acetyl-3,5-bis[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'OptiPrep; Visipaque; Visipaque 270;2-5410-3A', 'IODIXANOL (EP MONOGRAPH)', 'IODIXANOL (USP IMPURITY)', 'IODIXANOL [EP MONOGRAPH]', 'IODIXANOL [USP IMPURITY]', 'IODIXANOL (USP MONOGRAPH)', 'IODIXANOL [USP MONOGRAPH]', 'Iodixanol (USAN:USP:INN:BAN)', 'SR-01000872678', 'Lodixanol', 'Visipaque (TN)', 'NCGC00016958-01', ""1,3-Benzenedicarboxamide, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-"", ""5,5'-((2-hydroxypropane-1,3-diyl)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide)"", ""5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]"", 'CAS-92339-11-2', 'Visipaque;Iodixanolum', 'IODIXANOL [INN]', 'IODIXANOL [JAN]', 'IODIXANOL [MI]', 'IODIXANOL [USAN]', 'Prestwick0_000848', 'Prestwick1_000848', 'Prestwick2_000848', 'Prestwick3_000848', 'IODIXANOL [VANDF]', 'IODIXANOL [WHO-DD]', 'Iodixanol (JAN/USP/INN)', 'SCHEMBL21546', 'BSPBio_000835', '5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'SPBio_002756', 'BPBio1_000919', 'IODIXANOL [ORANGE BOOK]', 'CHEMBL1200507', 'V08AB09', 'NBQNWMBBSKPBAY-UHFFFAOYSA-N', ""1,3-Bis(acetylamino)-N,N'-bis"", 'HMS1570J17', 'HMS2097J17', 'HMS3714J17', 'Pharmakon1600-01503835', 'BCP11111', 'HY-B1426', 'Tox21_110711', 'NSC760069', 's5218', 'AKOS015895607', 'Tox21_110711_1', 'AC-7610', 'AT38998', 'CCG-213207', 'DB01249', 'NCGC00179408-01', 'NCGC00179408-03', ""1,3-Benzenedicarboxamide, 5,5'-((2-hydroxy-1,3-propanediyl)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo)-, (16alpha)-"", ""5-(Acetyl-(3-(acetyl-(3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl)amino)-2- hydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide; 5,5'-((2-hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6- triiodoisophthalamide);"", 'MS-32198', 'AB00513936', 'CS-0013137', 'FT-0627254', 'FT-0645028', 'NS00001497', 'D01474', 'AB00513936_02', 'A844203', 'EN300-18167324', 'Q2419291', 'SR-01000872678-1', 'SR-01000872678-2', 'BRD-A08660406-001-01-8', 'OptiPrep(TM) Density Gradient Medium, used for cell and subcellular organelle isolation', ""1,3-Benzenedicarboxamide, 5,5'-[(2-hydroxy-1,3- propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3- dihydroxypropyl)-2,4,6-triiodo-"", ""5,5'-(2-hydroxypropane-1,3-diyl)bis(acetylazanediyl)bis(N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)"", '5,5-[(2-Hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide', ""5-(Acetyl-(3-(acetyl-(3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl)amino)-2-hydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide; 5,5'-((2-hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide);"", '5-[[3-[[3,5-bis[2,3-bis(oxidanyl)propylcarbamoyl]-2,4,6-tris(iodanyl)phenyl]-ethanoyl-amino]-2-oxidanyl-propyl]-ethanoyl-amino]-N1,N3-bis[2,3-bis(oxidanyl)propyl]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxamide', '5-[acetyl-[3-[N-acetyl-3,5-bis[(2,3-dihydroxypropylamino)-oxomethyl]-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', '5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', '5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', ""A diastereomeric mixture of 5,5'-((2-hydroxy-trimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide)"", ""Iodixanol; 5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]"", 'iodixanol', 'Iodixanol', '92339-11-2']"	1549.713303	-2.566959999999995	missing	mcebio	pluskal_mce_1D1_N12_id
GNOGSFBXBWBTIG-UHFFFAOYSA-N	GNOGSFBXBWBTIG	CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I	CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I	Acetrizoic acid	['Acetrizoic acid', '85-36-9', '3-Acetamido-2,4,6-triiodobenzoic acid', 'Urokonic acid', 'Opacaron', 'Urokon', 'Acetrizoesaeure', 'ACETRIAZOIC ACID', 'Acetrizoate', '3-(Acetylamino)-2,4,6-triiodobenzoic acid', 'Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-', '2,4,6-TRIIODO-3-ACETAMIDOBENZOIC ACID', 'NSC-758681', '3-acetamido-2,4,6-triiodo-benzoic acid', 'Acido 3-acetilamino-2,4,6-triiodobenzoico', 'DTXSID2022549', 'CHEBI:34521', '24256BQV7M', 'BENZOIC ACID, 3-ACETAMIDO-2,4,6-TRIIODO-', 'NCGC00095105-01', 'Acide acetrizoique', 'DTXCID002549', 'AcetrizoicAcid', 'CAS-85-36-9', 'Acetrizoic acid [USP]', 'EINECS 201-600-7', 'BRN 2219129', 'UNII-24256BQV7M', 'acetriazoic-acid', 'Acido 3-acetilamino-2,4,6-triiodobenzoico [Italian]', '3-Acetamino-2,4,6-triiodobenzoic acid', 'Spectrum_001759', 'Spectrum2_000028', 'Spectrum3_000988', 'Spectrum4_001114', 'Spectrum5_001859', 'ACETRIZOIC ACID [MI]', 'BSPBio_002655', 'KBioGR_001588', 'KBioSS_002239', 'MLS004773977', 'SCHEMBL433123', 'SPECTRUM1504142', 'SPBio_000095', 'ACETRIZOIC ACID [MART.]', 'CHEMBL1201327', 'SCHEMBL20608774', 'GNOGSFBXBWBTIG-UHFFFAOYSA-', 'KBio2_002239', 'KBio2_004807', 'KBio2_007375', 'KBio3_001875', 'ACETRIZOIC ACID [WHO-DD]', 'GNOGSFBXBWBTIG-UHFFFAOYSA-N', 'HMS1922D11', 'HMS2093A04', 'Pharmakon1600-01504142', 'HY-B1406', 'Tox21_111423', 'CCG-40045', 'MFCD00016495', 'NSC758681', 'AKOS015902793', 'Tox21_111423_1', 'CS-4861', 'DB09347', 'NSC 758681', 'NCGC00095105-02', 'NCGC00095105-03', 'NCGC00095105-05', 'AS-56665', 'SMR003500670', 'SBI-0206722.P001', 'A0858', 'FT-0621816', 'NS00038885', 'D02457', 'T71398', 'AB01563018_01', 'EN300-7400865', 'SR-05000001942', 'Q3604494', 'SR-05000001942-1', 'InChI=1/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)', 'DB-019835', 'Acetrizoic acid', 'Acetrizoic acid', '85-36-9']	556.748187	2.72168	both	mcebio	pluskal_mce_1D1_N12_id
AMDBBAQNWSUWGN-UHFFFAOYSA-N	AMDBBAQNWSUWGN	O=C(NCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I	O=C(NCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I	ioversol	"['ioversol', '87771-40-2', 'Optiray', 'MP-328', 'Ioversolum', 'Optiray 160', 'Optiray 240', 'Optiray 350', 'Ioversolum [Latin]', 'MP 328', ""1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((hydroxyacetyl)(2-hydroxyethyl)amino)-2,4,6-triiodo-"", 'UNII-N3RIB7X24K', 'N3RIB7X24K', 'BRN 7155654', '1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'DTXSID2045521', ""N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)glycolamido)-2,4,6-triiodoisophthalamide"", 'DTXCID0025521', 'Ioversol [USAN:USP:INN:BAN]', 'Optiray 320', 'Ioversolum (Latin)', 'IOVERSOL (MART.)', 'IOVERSOL [MART.]', 'IOVERSOL (USP-RS)', 'IOVERSOL [USP-RS]', '8771-40-2', 'Optiray 300', 'IOVERSOL (USP MONOGRAPH)', 'IOVERSOL [USP MONOGRAPH]', 'Ioversol (USAN:USP:INN:BAN)', 'N1,N3-bis(2,3-dihydroxypropyl)-5-(2-hydroxy-N-(2-hydroxyethyl)acetamido)-2,4,6-triiodoisophthalamide', 'LOVERSOL', 'ioversolo', 'NCGC00016956-01', ""N,N'-Bis (2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl) -glycolamido) -2,4,6-triiodoisophthalamide"", ""N,N'-Bis (2,3-dihydroxypropyl)-5-[N-(2-hydroxyethyl) -glycolamido] -2,4,6-triiodoisophthalamide"", 'Optiray300', 'Optiray320', 'Optiray350', 'Optiray (TN)', 'CAS-87771-40-2', 'IOVERSOL [USAN]', 'IOVERSOL [INN]', 'IOVERSOL [JAN]', 'IOVERSOL [MI]', 'IOVERSOL [VANDF]', 'Prestwick0_000878', 'Prestwick1_000878', 'Prestwick2_000878', 'Prestwick3_000878', 'IOVERSOL [WHO-DD]', 'Ioversol (JAN/USP/INN)', 'SCHEMBL24711', 'BSPBio_000955', 'SPBio_002876', 'IOVERSOL [ORANGE BOOK]', 'BPBio1_001051', 'CHEMBL1200614', 'CHEBI:31717', 'V08AB07', 'AMDBBAQNWSUWGN-UHFFFAOYSA-N', 'HMS1570P17', 'HMS2097P17', 'HMS3714P17', 'Pharmakon1600-01503837', 'BCP11109', 'HY-B1410', 'Tox21_110709', 'AC-536', 'MP-328MP-328', 'NSC760064', 's5013', 'AKOS015896385', 'Tox21_110709_1', 'CCG-213209', 'CS-7483', 'DB09134', 'NSC-760064', 'NCGC00179364-01', 'NCGC00179364-03', 'AS-12851', 'AB00513943', 'FT-0627284', 'NS00008942', 'D01555', 'AB00513943_02', 'EN300-19767831', 'SR-01000872680', 'Q-201247', 'Q6064187', 'SR-01000872680-1', 'BRD-A65818372-001-01-2', 'N1,N3-bis(2,3-dihydroxypropyl)-5-[2-hydroxy-N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'ioversol', 'Ioversol', '87771-40-2']"	806.864673	-2.5060299999999995	both	mcebio	pluskal_mce_1D1_N12_id
YYFGRAGNYHYWEZ-UHFFFAOYSA-N	YYFGRAGNYHYWEZ	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1	Eprobemide	['Eprobemide', '87940-60-1', '4-chloro-N-[3-(morpholin-4-yl)propyl]benzamide', 'Eprobemide [INN]', 'LIS 630', '4-chloro-N-(3-morpholin-4-ylpropyl)benzamide', 'URX5F7RDER', '4-Chloro-N-(3-morpholinopropyl)benzamide', 'DTXSID3046409', 'NCGC00164516-01', 'NCGC00164516-02', 'p-Chloro-N-(3-morpholinopropyl)benzamide', '4-Chloro-N-[3-(4-morpholinyl)propyl]benzamide', 'DTXCID1026409', 'Eprobemida', 'Eprobemidum', 'CAS-87940-60-1', 'UNII-URX5F7RDER', 'Eprobemidum [INN-Latin]', 'Eprobemida [INN-Spanish]', 'befole', 'Bephol', 'CBMicro_028607', 'Eprobemide (LIS 630)', 'SCHEMBL570896', 'CHEMBL2104298', 'YYFGRAGNYHYWEZ-UHFFFAOYSA-N', 'BCP30208', 'HY-B1413', 'Tox21 112151', 'Tox21_112151', 'BDBM50276876', 's2419', 'AKOS002663030', 'Tox21_112151_1', 'CCG-213898', 'LIS 630;LIS630;LIS-630', 'BS-17747', 'BIM-0028524.P001', 'CS-0013131', 'D81891', 'AB00093932-01', 'AB00093932_02', 'EN300-18048786', 'SR-01000944262', 'Q4086013', 'SR-01000944262-1', '4-chloro-N-[3-(1,4-oxazinan-4-yl)propyl]benzamide', 'F1018-1170', 'STK415747', 'Eprobemide', 'Eprobemide', '87940-60-1']	282.113506	1.73739	positive	mcebio	pluskal_mce_1D1_N12_id
WGABOZPQOOZAOI-UHFFFAOYSA-N	WGABOZPQOOZAOI	COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C	COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C	ONO-7300243	['ONO-7300243', '638132-34-0', '2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid', 'CHEMBL3941037', 'ONO 7300243', 'compound 17a', 'SCHEMBL708533', 'GTPL9499', 'BCP24850', 'EX-A3578', 'BDBM50195695', 's8345', 'AKOS032944967', 'CCG-269357', 'CS-6097', 'ONO7300243', 'BS-17340', 'HY-100882', 'C75995', '2-(4-((3,5-dimethoxy-4-methyl-N-(3-phenylpropyl)benzamido)methyl)phenyl)acetic acid', 'J3.590.936B', 'ONO-7300243', 'ONO-7300243', '638132-34-0']	461.220223	3.7161500000000025	both	mcebio	pluskal_mce_1D1_N12_id
UGTJLJZQQFGTJD-UHFFFAOYSA-N	UGTJLJZQQFGTJD	N#CC(C#N)=NNc1cc(Cl)ccc1	N#CC(C#N)=NNc1cc(Cl)ccc1	cccp	"['cccp', '555-60-2', 'Carbonyl cyanide 3-chlorophenylhydrazone', '(3-Chlorophenyl)hydrazonomalononitrile', 'Carbonyl cyanide m-chlorophenylhydrazone', 'Carbonylcyanide-3-chlorophenylhydrazone', 'Carbonyl cyanide m-chlorophenyl hydrazone', 'm-Chlorophenyl carbonylcyanide hydrazone', '[(3-chlorophenyl)hydrazono]malononitrile', '(3-Chlorophenyl)carbonohydrazonoyl dicyanide', 'Propanedinitrile, [(3-chlorophenyl)hydrazono]-', 'Mesoxalonitrile, (m-chlorophenyl)hydrazone', 'NSC 88124', 'Propanedinitrile, ((3-chlorophenyl)hydrazono)-', 'CHEBI:3259', '((3-Chlorophenyl)hydrazono)propanedinitrile', 'Carbonyl cyanide, (3-chlorophenyl)hydrazone', 'C9H5ClN4', 'Carbonyl cyanide Chlorophenylhydrazone', 'Mesoxalonitrile 3-chlorophenylhydrazone', '2-[(3-Chlorophenyl)hydrazinylidene]propanedinitrile', '((3-Chlorophenyl)hydrazono)malononitrile', 'Carbonyl cyanide (m-chlorophenyl)hydrazone', '4D4NW27CG5', 'DTXSID7040990', 'MFCD00001848', 'NSC-88124', 'Carbonylcyanide m-chlorophenylhydrazone', 'm-Cl-CCP [555-60-2]', '[(3-chlorophenyl)hydrazono]propanedinitrile', 'Carbonyl cyanide 3-chlorophenylhydrazone;Carbonyl Cyanide m-Chlorophenylhydrazone', ""N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide"", 'Propanedinitrile, 2-(2-(3-chlorophenyl)hydrazinylidene)-', '2-((3-chlorophenyl)hydrazono)malononitrile', '2-[(3-Chlorophenyl)hydrazono]malononitrile', 'm-Cl-CCP', 'EINECS 209-103-7', 'Carbonylcyanide-m-chlorophenylhydrazone', 'Carbonyl cyanide-m-chlorophenylhydrazone', 'BRN 1842102', 'Propanedinitrile, 2-[2-(3-chlorophenyl)hydrazinylidene]-', 'Carbonyl cyanide, 3-chlorophenylhydrazone', 'CCCP?', '2-[(3-chlorophenyl)-hydrazono]malononitrile', 'CARBONYLCYANIDE3-CHLOROPHENYLHYDRAZONE', 'MolMap_000008', 'WLN: NCYCN&NUNR CG', 'WLN: NCYCN&UNMR CG', 'UNII-4D4NW27CG5', 'SCHEMBL379195', 'CHEMBL224214', 'DTXCID5020990', 'UGTJLJZQQFGTJD-UHFFFAOYSA-', 'HMS3266A14', 'HMS3867E03', 'BCP31475', 'EX-A3338', 'NSC88124', 'Tox21_302066', 'BDBM50198893', 'HB5062', 's6494', 'AKOS003238387', 'CS-7660', 'NCGC00092273-01', 'NCGC00092273-02', 'NCGC00255699-01', 'AS-75696', 'CAS-555-60-2', '(3-Chlorophenyl)carbonohydrazonoyldicyanide', 'HY-100941', 'C2876', 'FT-0623480', 'NS00033339', '2-[(3-Chlorophenyl)hydrazono]malononitrile #', '2-[(3-chlorophenyl)hydrazono]propanedinitrile', '3-CHLOROPHENYLHYDRAZONOPROPANEDINITRILE', 'N-(3-chlorophenyl)carbonohydrazonoyl dicyanide', 'C75608', 'CARBONYL CYANIDE (3-CHLOROPHENYL)HYDRAZONE', '[2-(3-chlorophenyl)hydrazinylidene]propanedinitrile', 'Q2720515', 'BRD-K15616905-001-01-5', 'Carbonyl Cyanide m-Chlorophenylhydrazone - CAS 555-60-2', 'Carbonyl cyanide 3-chlorophenylhydrazone, >=97% (TLC), powder', 'InChI=1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H', 'CCCP;Carbonyl cyanide m-chlorophenylhydrazone;Carbonyl cyanide 3-chlorophenylhydrazone; Mesoxalonitrile 3-chlorophenylhydrazone', 'Buttpark 91\\04-41', 'N-(3-chlorophenyl)-1-cyanomethanecarbohydrazonoyl cyanide', 'Carbonyl cyanide 3-chlorophenylhydrazone; Carbonyl Cyanide m-Chlorophenylhydrazone', 'cccp', 'CCCP', '555-60-2']"	204.020274	1.77445	negative	mcebio	pluskal_mce_1D1_N13_id
QBJVKQMFLLMSJR-UHFFFAOYSA-N	QBJVKQMFLLMSJR	COc1c(OC)cc(-c2c(NCCCn3cnc(C)c3)c(F)ccc2)cc1	COc1c(OC)cc(-c2c(NCCCn3cnc(C)c3)c(F)ccc2)cc1	Glutaminyl Cyclase Inhibitor 1	"['Glutaminyl Cyclase Inhibitor 1', '2110449-60-8', '2-(3,4-dimethoxyphenyl)-6-fluoro-N-[3-(4-methylimidazol-1-yl)propyl]aniline', 'CHEMBL4102009', 'AKOS040733274', 'MS-25933', 'HY-112269', 'CS-0044635', ""3-Fluoro-3',4'-dimethoxy-N-(3-(4-methyl-1H-imidazol-1-yl)propyl)-[1,1'-biphenyl]-2-amine"", 'Glutaminyl Cyclase Inhibitor 1', 'Glutaminyl Cyclase Inhibitor 1', '2110449-60-8']"	369.185255	2.776860000000001	positive	mcebio	pluskal_mce_1D1_N13_id
UAWVRVFHMOSAPU-UHFFFAOYSA-N	UAWVRVFHMOSAPU	O=C(O)c1cc(=O)c2c(cc(Cl)cc2)[nH]1	O=C(O)c1cc(=O)c2c(cc(Cl)cc2)[nH]1	7-Chlorokynurenic acid	['7-Chlorokynurenic acid', '18000-24-3', '7-Chloro-4-hydroxyquinoline-2-carboxylic acid', '7-CKA', '7-Cl-KYNA', '2-Quinolinecarboxylic acid, 7-chloro-4-hydroxy-', '7CKA', '7-chloro-4-hydroxy-2-carboxyquinoline', 'NSC-149792', 'Kynurenic acid, 7-chloro-', '7-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid', 'CHEMBL311389', 'S7936QON2K', '77474-31-8', 'CHEBI:63965', 'MFCD00069227', '7-Chloro-kynurenic acid', 'SR-01000076227', 'EINECS 241-913-6', 'NSC 149792', 'UNII-S7936QON2K', 'Ageloline A', 'CKA', '7-chlorokynurenic-acid', 'Spectrum_001451', 'Tocris-0237', 'SpecPlus_000720', 'Lopac-C-121', 'Spectrum2_001470', 'Spectrum3_001942', 'Spectrum4_000084', 'Spectrum5_001162', 'Biomol-NT_000199', '7-chloro-4-oxo-1H-quinoline-2-carboxylic acid', 'Lopac0_000362', 'BSPBio_003542', 'KBioGR_000348', 'KBioSS_001931', 'DivK1c_006816', 'SCHEMBL157187', 'SPECTRUM1502059', 'SPBio_001399', '7-Chlorokynurenic acid, 97%', 'BPBio1_001230', 'DTXSID7042568', 'KBio1_001760', 'KBio2_001931', 'KBio2_004499', 'KBio2_007067', 'KBio3_002826', 'HMS3266C21', 'HMS3411C11', 'HMS3675C11', 'BDBM50005001', 'CCG-39180', 'NSC149792', 'AKOS023250576', 'SB21215', 'NCGC00015183-01', 'NCGC00015183-02', 'NCGC00015183-03', 'NCGC00015183-04', 'NCGC00015183-05', 'NCGC00015183-06', 'NCGC00015183-07', 'NCGC00024511-01', 'NCGC00024511-02', 'NCGC00024511-03', 'NCGC00024511-04', 'NCGC00024511-05', 'NCGC00024511-06', 'AS-52646', 'PD022025', 'SY097385', 'HY-100811', 'C-121', 'CS-0020453', 'EU-0100362', 'FT-0705682', 'NS00025923', '2-Quinolinecarboxylicacid,7-chloro-4-hydroxy-', '7-Chloro-4-hydroxy-quinoline-2-carboxylic acid', 'P15444', 'J-011490', 'SR-01000076227-1', 'SR-01000076227-3', '7-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylicacid', 'BRD-K84214706-001-03-2', 'BRD-K84214706-001-04-0', 'Q15634175', '7-Chloro-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid', '7-Chloro-4-hydroxy-quinoline-2-carboxylic acid (7-chloro-kynurenate)', '7-Chlorokynurenic acid sodium salt', '1263094-00-3', '7-Chlorokynurenic acid (sodium salt)', '7-CKA (sodium salt)', '7-Chloro-4-hydroxyquinoline-2-carboxylic acid sodium salt', 'Sodium 7-chloro-4-hydroxyquinoline-2-carboxylate', '7-CKA sodium salt', 'AKOS024457756', 'HY-100811A', 'PD078614', 'CS-0028701', 'Sodium7-chloro-4-hydroxyquinoline-2-carboxylate', 'sodium;7-chloro-4-oxo-1H-quinoline-2-carboxylate', 'J-005367', '7-chloro-4-oxo-1H-quinoline-2-carboxylic acid.', 'DB-065303', 'C-285', 'A17070', '7-Chloro-1,4-dihydro-4-oxoquinoline-2-carboxylic acid', 'MFCD12195840', '7-Chlorokynurenic acid sodium salt, 98%', '7-Chlorokynurenic acid', '7-Chlorokynurenic acid (sodium salt)', '1263094-00-3']	223.003621	2.29646	both	mcebio	pluskal_mce_1D1_N13_id
KXWWYFKVBFUVIZ-SGWCAAJKSA-N	KXWWYFKVBFUVIZ	O=C(CCCCCCC(=O)NN=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)NO	O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO	1206731-57-8	"['1206731-57-8', 'WT-161', 'WT161', 'CHEMBL5075729', ""N'-hydroxy-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]octanediamide"", '(E)-8-(2-(4-(diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide', '8-(2-(4-(Diphenylamino)benzylidene)hydrazinyl)-N-hydroxy-8-oxooctanamide', 'SCHEMBL2608041', 'CHEBI:95034', 'EX-A2536', 'BDBM50583625', 'NSC797653', 's8495', 'AKOS032954247', 'CCG-269322', 'CS-6516', 'NSC-797653', 'AC-33631', 'BS-14619', 'HY-100871', '1206731-57-8', 'WT-161', '1206731-57-8']"	458.231791	4.255960000000003	both	mcebio	pluskal_mce_1D1_N13_id
RULQUKFOBAPKKR-UHFFFAOYSA-N	RULQUKFOBAPKKR	Cc1c(OCCNC(=O)c2cccs2)ccc(Cl)c1	Cc1c(OCCNC(=O)c2cccs2)ccc(Cl)c1	ML402	['ML402', '298684-44-3', 'N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide', 'N-(2-(4-Chloro-2-methylphenoxy)ethyl)thiophene-2-carboxamide', '2-Thiophenecarboxamide, N-[2-(4-chloro-2-methylphenoxy)ethyl]-', 'RULQUKFOBAPKKR-UHFFFAOYSA-N', 'BCP34009', 'EX-A4225', 'YLA68444', 'ML 402', 'ML402?', 'AKOS001743660', 'CS-7802', 'ML-402; ML 402', 'BS-16444', 'HY-104027', 'EU-0052515', 'C74531', 'EN300-7433158', 'A912003', 'SR-01000529773', 'SR-01000529773-1', 'Z57471687', 'N-[2-(4-Chloro-2-methylphenoxy)ethyl]-2-thiophenecarboxamide', 'N-[2-(4-Chloro-2-methylphenoxy)ethyl]-2-thiophenecarboxamide #', 'Thiophene-2-carboxamide, N-[2-(4-chloro-2-methylphenoxy)ethyl]-', 'Thiophene-2-carboxylic acid [2-(4-chloro-2-methylphenoxy)ethyl]amide', 'Q5F', 'STK735751', 'N~2~-[2-(4-chloro-2-methylphenoxy)ethyl]-2-thiophenecarboxamide', 'ML402', 'ML402', '298684-44-3']	295.043377	2.9468900000000007	both	mcebio	pluskal_mce_1D1_N13_id
USOXQZNJFMKTKJ-XVNBXDOJSA-N	USOXQZNJFMKTKJ	N#CC(=Cc1cc(O)c(O)cc1)C(N)=O	N#C/C(=C\c1cc(O)c(O)cc1)C(N)=O	Tyrphostin A46	['Tyrphostin A46', 'AG 99', '122520-85-8', 'Tyrphostin 46', '118409-59-9', 'Tyrphostin AG 99', 'AG-99', '(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide', 'ag99', '2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-, (2E)-', '(E)-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide', 'NSC-666250', 'AG 99 (enzyme inhibitor)', '2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-', 'ARL2OF9022', 'CHEMBL296407', 'NSC666250', 'Tyrphostin B40', '(2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide', '(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide', 'Tyrphostin AG99', 'alpha-Cyano-(3,4-dihydroxy)cinnamide', '2-Cyano-3-(3,4-dihydroxyphenyl)-2-propenamide', '3,4-Dihydroxy-alpha-cyanocinnamamide', 'tyrphostin-AG-99', 'NSC 666250', '3,4-Dihydroxybenzylidene cyanoacetamide', '(E)-Tyrphostin 46', 'Tocris-0497', 'Tyrphostin deriv. 40', 'BiomolKI_000013', '(E)-Tyrphostin AG 99', 'BiomolKI2_000023', 'UNII-ARL2OF9022', 'BMK1-C1', 'SCHEMBL242896', 'BDBM4301', 'HMS3414G17', 'HMS3678G17', '3,4-Dihydroxy-alpha-cyanocinnamide', 'XEA52085', 'HSCI1_000130', 'MFCD00133901', 'NSC638077', 's1054', '3,4-Dihydroxy-.alpha.-cyanocinnamide', 'AKOS022488630', 'AKOS040746433', 'CCG-100617', 'NSC-638077', 'NCGC00024616-01', 'NCGC00024616-02', 'benzylidenemalononitrile (BMN) deriv. 46', 'BS-14667', 'SR-01000597614', 'J-003746', 'SR-01000597614-1', 'BRD-K60184833-001-02-3', 'BRD-K60184833-001-03-1', '(E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)-2-PROPENAMIDE', 'JGB', 'EC-000.2088', '(E)-AG 99', '(E)-Tyrphostin 46; (E)-Tyrphostin AG 99', 'Tyrphostin A46', '(E)-AG 99', '122520-85-8']	204.053492	-0.4894500000000001	missing	mcebio	pluskal_mce_1D1_N13_id
MYKCTDWWIWGLHW-NTEUORMPSA-N	MYKCTDWWIWGLHW	N#CC(=Cc1cc(O)c(O)cc1)C(=O)N1CCc2ccccc21	N#C/C(=C\c1cc(O)c(O)cc1)C(=O)N1CCc2ccccc21	Tyrphostin AG 528	"['Tyrphostin AG 528', '133550-49-9', 'Tyrphostin AG-528', 'Tyrphostin B66', 'Tyrphostin AG528', '(E)-3-(3,4-Dihydroxyphenyl)-2-(indoline-1-carbonyl)acrylonitrile', ""N-(3',4'-Dihydroxybenzylidenecyanoacetyl)indoline"", 'AG 528', 'MFCD01076474', '(E)-2-(2,3-dihydroindole-1-carbonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile', 'Tyrphostin deriv. 66', 'Tyrphostin B66;AG-528', 'MLS002153157', 'CHEMBL56542', 'BDBM4314', 'Tyrphostin AG 528, ~90%', 'cid_1838043', 'AG528', 'HMS2234E10', 'BCP24141', 'EX-A2364', 'AG-528', 's6805', 'AKOS030632031', 'AC-35701', 'SMR001230652', 'HY-100499', 'CS-0019575', 'T3504', 'D92708', 'Tyrphostin AG 528; Tyrphostin B66; AG528', 'N-(3a?4a?Dihydroxybenzylidenecyanoacetyl)indoline', '(2E)-2-(2,3-dihydro-1H-indol-1-ylcarbonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile', 'A17072', '3-(3,4-Dihydroxyphenyl)-2-[(2,3-dihydro-1H-indol)-1-ylcarbonyl]acrylonitrile', 'Tyrphostin B66; AG 528', 'Tyrphostin AG 528', 'Tyrphostin AG 528', '133550-49-9']"	306.100442	1.17923	both	mcebio	pluskal_mce_1D1_N13_id
CEHQLKSLMFIHBF-UHFFFAOYSA-N	CEHQLKSLMFIHBF	Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1	Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1	MY-5445	['MY-5445', '78351-75-4', '1-Phthalazinamine, N-(3-chlorophenyl)-4-phenyl-', '1-(3-Chloroanilino)-4-phenylphthalazine', 'n-(3-chlorophenyl)-4-phenylphthalazin-1-amine', '1-(3-chlorophenylamino)-4-phenylphthalazine', 'MY 5445', 'F8CSS73B6A', 'CHEMBL332898', 'UNII-F8CSS73B6A', 'Tocris-0432', 'SpecPlus_000807', 'Spectrum2_001820', 'Spectrum3_001763', 'BSPBio_001360', 'BSPBio_003225', 'KBioGR_000080', 'KBioSS_000080', 'DivK1c_006903', 'SPBio_001839', 'SCHEMBL1752920', 'CHEBI:93577', 'KBio1_001847', 'KBio2_000080', 'KBio2_002648', 'KBio2_005216', 'KBio3_000159', 'KBio3_000160', 'KBio3_002725', 'DTXSID70229009', 'Bio2_000080', 'Bio2_000560', 'HMS1361D22', 'HMS1791D22', 'HMS1989D22', 'HMS3266O13', 'HMS3402D22', 'HMS3411K15', 'HMS3675K15', 'BDBM50020874', 'MFCD00209838', 'AKOS024458091', 'IDI1_033830', 'SMP2_000185', 'NCGC00024587-01', 'NCGC00024587-02', 'NCGC00024587-03', 'NCGC00024587-04', 'NCGC00024587-05', 'AS-77971', 'HY-100933', '1-(3-Chlorophenyl)amino-4-phenylphthalazine', 'C2884', 'CS-0020604', 'A12847', '(3-chlorophenyl)-(4-phenylphthalazin-1-yl)amine', 'A917694', 'SR-01000597645', 'SR-01000597645-1', '(3-Chloro-phenyl)-(4-phenyl-phthalazin-1-yl)-amine', 'BRD-K90524085-001-05-2', 'BRD-K90524085-001-06-0', 'Q15634077', 'MY-5445', 'MY-5445', '78351-75-4']	331.087625	4.124140000000002	both	mcebio	pluskal_mce_1D1_N13_id
UIVOZBSCHXCGPS-UHFFFAOYSA-N	UIVOZBSCHXCGPS	O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1	O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1	GSK2193874	"['GSK2193874', '1336960-13-4', 'GSK 2193874', 'GSK-2193874', '7-bromo-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl) methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide', 'CHEMBL4073922', ""3-([1,4'-Bipiperidin]-1'-ylmethyl)-7-bromo-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]-4-quinolinecarboxamide"", ""3-([1,4'-Bipiperidin]-1'-ylmethyl)-7-bromo-N-(1-phenylcyclopropyl)-2-(3-(trifluoromethyl)phenyl)quinoline-4-carboxamide"", 'UIVOZBSCHXCGPS-UHFFFAOYSA-N', 'GTPL6465', 'SCHEMBL2404540', 'HMS3886F10', 'GSK2193874A', 'BDBM50232797', 's8367', 'AKOS024458495', 'CCG-270377', 'CS-7612', 'NCGC00370767-01', 'AC-33151', 'BS-15222', 'HY-100720', 'Q27077882', 'GSK2193874GSK-2193874GSK 2193874', ""3-(1,4'-Bipiperidin-1'-ylmethyl)-7-bromo-N-(1-phenylcyclopropyl)-2-(3-(trifluoromethyl)phenyl)quinoline-4-carboxamide"", '7-bromo-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide', 'A14201', 'GSK2193874', 'GSK2193874', '1336960-13-4']"	690.218109	7.525220000000008	both	mcebio	pluskal_mce_1D1_N13_id
NDVQUNZCNAMROD-RZUBCFFCSA-N	NDVQUNZCNAMROD	Cc1c(-c2ccc(CNC(=O)C3CC(O)CN3C(=O)C(NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1	Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1	VH-298	['VH-298', '2097381-85-4', 'VH298', 'VH 298', '(2S,4R)-1-((S)-2-(1-cyanocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', 'CHEMBL4225537', '(2S,4R)-1-((S)-2-(1-cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', '(2~{s},4~{r})-1-[(2~{s})-2-[(1-Cyanocyclopropyl)carbonylamino]-3,3-Dimethyl-Butanoyl]-~{n}-[[4-(4-Methyl-1,3-Thiazol-5-Yl)phenyl]methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide', '(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', 'SCHEMBL21987823', 'EX-A1505', 'BDBM50459944', 'MFCD30742947', 'NSC798201', 's8449', 'AKOS032947181', 'CS-7721', 'NSC-798201', 'AC-36151', 'BP-28199', 'BV165083', 'VH298, >=98% (HPLC)', 'HY-100947', 'C73971', 'A919369', 'Z2967326566', '6Z3', 'VH-298', 'VH-298', '2097381-85-4']	523.225326	2.041759999999999	both	mcebio	pluskal_mce_1D1_N13_id
FRPJGTNLZNXQEX-UHFFFAOYSA-N	FRPJGTNLZNXQEX	c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1	c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1	ABT-724	['ABT-724', '70006-24-5', 'ABT 724', '2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole', '2-((4-(pyridin-2-yl)piperazin-1-yl)methyl)-1H-benzo[d]imidazole', '4WV2575JWT', 'CHEMBL440687', '2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole;trihydrochloride', 'A-369724', '1H-Benzimidazole, 2-((4-(2-pyridinyl)-1-piperazinyl)methyl)-', 'ABT724', 'UNII-4WV2575JWT', 'MLS001233669', 'SCHEMBL1448486', 'CHEBI:104134', 'FRPJGTNLZNXQEX-UHFFFAOYSA-N', '2-((4-Pyridin-2-ylpiperazine-1-yl)methyl)-1H-benzimidazole', 'ABT 724; ABT724', 'DTXSID001025592', 'HMS2888K18', 'KUC105568N', 'BCP33290', 'EX-A7270', 'BDBM50145075', 'AKOS015994554', 'ES-0001', 'KSC-15-042', '474417-17-9', 'HY-14330', 'SMR000592214', 'CS-0003286', 'FT-0737091', 'D80748', 'EN300-1700029', 'SR-01000050272', 'Q4650426', 'SR-01000050272-1', 'BRD-K37714784-305-01-3', 'Z55621861', '2-(4-Pyridin-2-yl-piperazin-1-ylmethyl)-1H-benzoimidazole', '2-((4-(2-Pyridinyl)-1-piperazinyl)methyl)-1H-benzimidazole', '2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole', '2-((4-(PYRIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-1H-BENZIMIDAZOLE', 'DB-014691', '587870-77-7', 'ABT-724 (trihydrochloride)', 'ABT 724 trihydrochloride', 'ABT-724 trihydrochloride', '2-[[4-(2-PYRIDINYL)-1-PIPERAZINYL]METHYL]-1H-BENZIMIDAZOLE TRIHYDROCHLORIDE', '2-((4-(Pyridin-2-yl)piperazin-1-yl)methyl)-1H-benzo[d]imidazole trihydrochloride', '2-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-1H-benzimidazoletrihydrochloride', 'MFCD08703101', 'C17H19N5.3HCl', 'CHEMBL1600943', 'BCP33286', 'HB1883', 'AKOS015892086', 'NCGC00092340-01', 'HY-103409', 'CS-0027839', 'FT-0720902', 'ABT-724 trihydrochloride, >=98% (HPLC)', 'EC-000.2380', 'D83430', 'EN300-25302684', 'ABT-724 3HCl;ABT724 trihydrochloride;ABT 724 trihydrochloride', '2-(4-Pyridin-2-yl-piperazin-1-ylmethyl)-1H-benzoimidazole trihydrochloride', '2-[(4-Pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole trihydrochloride', '2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole tris(hydrochloride)', '2-[[4-(2-Pyridinyl)-1-piperazinyl]m ethyl]-1H-benzimidazole trihydrochloride', '2-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-1,3-BENZODIAZOLE TRIHYDROCHLORIDE', 'ABT-724', 'ABT-724 (trihydrochloride)', '587870-77-7']	293.164046	1.4163599999999998	positive	mcebio	pluskal_mce_1D1_N14_id
HUNGUWOZPQBXGX-UHFFFAOYSA-N	HUNGUWOZPQBXGX	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	KX2-391	['KX2-391', 'Tirbanibulin', '897016-82-9', 'KX-01', 'Klisyri', 'N-benzyl-2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetamide', 'KX-2-391', 'KX01', 'KX-2391', 'KX2391', 'UNII-4V9848RS5G', 'Tirbanibulin [USAN]', '4V9848RS5G', 'KX 01', 'CHEMBL571546', '2-Pyridineacetamide, 5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-n-(phenylmethyl)-', 'KX2-391;KX-01', 'KX 2-391', 'N-benzyl-2-(5-{4-[2-(morpholin-4-yl)ethoxy]phenyl}pyridin-2-yl)acetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide', 'N-BENZYL-2-(5-(4-(2-MORPHOLIN-4-YLETHOXY)PHENYL)PYRIDIN-2-YL)ACETAMIDE', 'tirbanibulina', 'tirbanibuline', 'tirbanibulinum', 'C26H29N3O3', 'Tirbanibulin (USAN/INN)', 'TIRBANIBULIN [INN]', 'KX2-391 (Tirbanibulin)', 'Tirbanibulin (KX2-391)', 'MLS006011272', 'SCHEMBL153779', 'TIRBANIBULIN [WHO-DD]', 'GTPL7957', 'DTXSID30237862', 'HUNGUWOZPQBXGX-UHFFFAOYSA-N', 'HMS3656J15', 'HMS3673E15', 'TIRBANIBULIN [ORANGE BOOK]', 'BCP02845', 'EX-A2434', 'XKB01682', 'BDBM50303801', 'NSC756643', 'NSC800779', 's2700', 'WHO 10864', 'AKOS027276392', 'BCP9000828', 'CCG-264983', 'CS-0248', 'DB06137', 'KX2-391; KX-01', 'NSC-756643', 'NSC-800779', 'SB16619', 'NCGC00346644-01', 'NCGC00346644-05', 'AC-35458', 'AS-73245', 'HY-10340', 'SMR004703022', 'NS00072513', 'SW219670-1', 'C77028', 'D11691', 'A915990', 'EN300-19855457', 'BRD-K29968218-001-01-6', 'Q27888424', '2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-(5-(4-(2-morpholinoethoxyl)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-N-(phenylmethyl)acetamide', '2-Pyridineacetamide,5-[4-[2-(4-morpholinyl)ethoxy]phenyl]-N-(phenylmethyl)-', 'DN0', 'N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide', 'DB-119272', '5-[4-[2-(4-Morpholinyl)ethoxy]phenyl]-N-(phenylmethyl)-2-pyridineacetamide', 'KX2-391', 'Tirbanibulin', '897016-82-9']	431.220892	2.36665	positive	mcebio	pluskal_mce_1D1_N14_id
FTFRZXFNZVCRSK-UHFFFAOYSA-N	FTFRZXFNZVCRSK	CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1	CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1	Falnidamol	"['Falnidamol', '196612-93-8', 'BIBX 1382', 'BIBX1382', 'BIBX-1382', 'Falnidamol [INN]', 'N8-(3-Chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,8-diamine', 'CHEMBL258940', '0MU316797D', 'Bibx 1382bs', '4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine', '8-(3-Chloro-4-fluoroanilino)-2-((1-methyl-4-piperidyl)amino)pyrimido(5,4-d)pyrimidine', 'NCGC00161422-01', 'BIBX-1382BS', 'UNII-0MU316797D', 'FALNIDAMOL [WHO-DD]', 'SCHEMBL158563', 'GTPL7646', 'DTXSID0048399', 'CHEBI:93243', 'EX-A570', 'BCP09515', 'BDBM50375639', 'MFCD09838900', 'AKOS025396660', 'CS-0691', 'DB12966', 'N4-(3-chloro-4-fluorophenyl)-N6-(1-methyl-4-piperidyl)pyrimido[5,4-d]pyrimidine-4,6-diamine', 'NCGC00161422-03', 'NCGC00161422-09', 'AC-30284', 'AS-16894', 'HY-10322', 'FT-0700465', 'NS00068506', 'BRD-K70914287-300-01-0', 'Q27077274', '8-(3-chloro-4-fluorophenylamino)-2-(1-methylpiperidin-4-ylamino)pyrimido[5,4-d]pyrimidine', ""N-(3-chloro-4-fluorophenyl)-N'-(1-methylpiperidin-4-yl)pyrimido[4,5-e]pyrimidine-4,6-diamine"", 'N4-(3-chloro-4-fluoro-phenyl)-N6-(1-methyl-4-piperidyl)pyrimido[5,4-d]pyrimidine-4,6-diamine', 'Pyrimido(5,4-d)pyrimidine-2,8-diamine, N8-(3-chloro-4-fluorophenyl)-N2-(1-methyl-4-piperidinyl)-', 'BIBX-1382BX', 'DB-014915', 'Falnidamol', 'Falnidamol', '196612-93-8']"	387.13745	1.89175	both	mcebio	pluskal_mce_1D1_N14_id
SQUNAWUMZGQQJD-UHFFFAOYSA-N	SQUNAWUMZGQQJD	CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1	CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1	eperisone	"['eperisone', '64840-90-0', '1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one', 'Eperisone [INN]', ""4'-Ethyl-2-methyl-3-piperidinopropiophenone"", '1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one', '1-(4-Ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone', 'CHEBI:77070', 'Eperisone (INN)', '2M2P0551D3', '(+-)-Eperisone', 'Eperisonum', 'C17H25NO', 'Eperisona', 'Eperisonum [INN-Latin]', 'Eperisona [INN-Spanish]', 'NCGC00167973-01', 'BRN 1246496', 'UNII-2M2P0551D3', 'EPERISONE [JAN]', 'EPERISONE [MI]', 'EPERISONE [WHO-DD]', 'SCHEMBL194769', 'CHEMBL1902981', 'DTXSID5040671', '1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-', 'AKOS015960753', 'DB08992', 'AC-12144', 'HY-128891', 'CS-0101898', 'FT-0630750', 'D07898', 'Q426401', 'BRD-A04252265-001-01-8', '(2RS)-1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one', 'DB-054734', '56839-43-1', 'Eperisone (Hydrochloride)', 'Eperisone hydrochloride', 'Eperisone HCl', 'Myonal', 'Mional', 'EMPP', 'E-646', '1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one hydrochloride', 'Eperisone hydrochloride [JAN]', ""4'-Ethyl-2-methyl-3-piperidinopropiophenone hydrochloride"", 'U38O8U7P6X', 'DTXSID8047844', '1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone hydrochloride', '1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride', 'DTXCID8027822', 'Eperisone, HCl', 'CAS-56839-43-1', ""(4'-ethyl-2-methyl-3-piperidino)propiophenone"", 'UNII-U38O8U7P6X', 'E 0646', 'Epenard (TN)', '1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride', 'Eperisonehydrochloride', 'DW-1030', 'SCHEMBL218337', 'CHEMBL2360601', 'Eperisone hydrochloride (JP17)', 'CHEBI:31540', 'GTAXGNCCEYZRII-UHFFFAOYSA-N', 'BCP11969', 'HY-B1901', ""Propiophenone, 4'-ethyl-2-methyl-3-piperidino-, hydrochloride"", 'EPERISONE HYDROCHLORIDE [MI]', 'Tox21_112599', 'MFCD00941459', 'AKOS015843965', 'Tox21_112599_1', 'CCG-267425', 'EPERISONE HYDROCHLORIDE [MART.]', 'KS-5241', 'EPERISONE HYDROCHLORIDE [WHO-DD]', 'NCGC00167973-02', 'AC-15896', 'CS-0013960', 'E2000', 'FT-0602324', 'S4877', 'D01671', 'D95097', 'E-2000', 'A831198', 'Q27889924', '1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-onehydrochloride', '1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one hydrochloride;Eperisone HCl', '(±)-Eperisone hydrochloride', 'eperisone', 'Eperisone (Hydrochloride)', '56839-43-1']"	259.193614	3.4442800000000027	positive	mcebio	pluskal_mce_1D1_N14_id
ABDKAPXRBAPSQN-UHFFFAOYSA-N	ABDKAPXRBAPSQN	COc1ccccc1OC	COc1ccccc1OC	1,2-Dimethoxybenzene	['1,2-Dimethoxybenzene', 'Veratrole', '91-16-7', 'Veratrol', 'O-DIMETHOXYBENZENE', 'Pyrocatechol dimethyl ether', 'Catechol dimethyl ether', 'Benzene, 1,2-dimethoxy-', '2-Methoxyanisole', 'O,O-Dimethyl catechol', '2-Dimethoxybenzol', 'Benzene, o-dimethoxy-', 'Synthol', 'methylguaiacol', 'FEMA No. 3799', 'Methyl guaiacol', 'Dimethylether pyrokatechinu', 'MFCD00008357', 'NSC 16934', 'o-dimethoxy-benzene', 'Orthodimethoxybenzene', 'DIMETHOXYBENZENE', '1,2-dimethoxy-benzene', '61WJZ2Q41I', 'CHEMBL1668603', 'DTXSID7047065', 'CHEBI:59114', 'NSC-16934', 'Veratrole (1,2-Dimethoxybenzene)', '1,2-Dimethoxybenzene puriss.', 'Brenzkatechindimethylether', 'Guaiacol methylether', '1,2-dimethoxy benzene', '1,2-Dimethoxybenzene (veratrole)', 'Dimethylether pyrokatechinu [Czech]', 'EINECS 202-045-3', 'UNII-61WJZ2Q41I', 'AI3-02281', 'dimethoxy benzene', 'catechol dimethylether', 'VERATROLE [MI]', 'ortho-dimethyl hydroquinone', 'bmse010219', 'VERATROL [WHO-DD]', 'EC 202-045-3', 'NCIOpen2_004258', 'WLN: 1OR BO1', 'ghl.PD_Mitscher_leg0.397', 'SCHEMBL105872', 'DTXCID5027065', 'FEMA 3799', 'CS-B1822', 'HY-B1812', 'NSC16934', 'Tox21_302297', '1,2-DIMETHOXYBENZENE [FHFI]', 'BDBM50336488', '1,2-Dimethoxybenzene, >=99%, FG', 'AKOS000120951', 'CCG-327696', 'CAS-91-16-7', 'NCGC00256103-01', 'AS-12860', 'PD158007', 'SY001445', 'D0627', 'FT-0659804', 'FT-0664408', 'NS00006452', '1,2-Dimethoxybenzene, ReagentPlus(R), 99%', 'EN300-16122', 'D70447', '1,2-Dimethoxybenzene, puriss., >=99.0% (GC)', 'A843745', 'Q131994', 'Q-200062', '1,2-Dimethoxybenzene, Vetec(TM) reagent grade, 98%', 'Z53833941', 'F1908-0109', 'InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H', 'Guaiacol Imp. C (EP); 1,2-Dimethoxybenzene; Veratrole; Guaiacol Impurity C', 'BBL011562', 'STL146732', 'DB-013756', '1,2-Dimethoxybenzene', '1,2-Dimethoxybenzene', '91-16-7']	138.06808	0.77898	missing	mcebio	pluskal_mce_1D1_N14_id
IMBXEJJVJRTNOW-XYMSELFBSA-N	IMBXEJJVJRTNOW	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12	C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12	METHYLPREDNISOLONE HEMISUCCINATE	['METHYLPREDNISOLONE HEMISUCCINATE', '2921-57-5', 'Methylprednisolone succinate', 'Methylprednisolone hydrogen succinate', 'Methylprednisolone hydrogen hemisuccinate', 'Methylprednisolone Hemisuccinate [USP]', '5GMR90S4KN', '4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid', 'Methylprednisolone succinate (Standard)', 'Methylprednisolone hemisuccinate (USP)', 'NCGC00185763-01', 'EINECS 220-863-9', 'UNII-5GMR90S4KN', '6-Methylprednisolone hemisuccinate', '6alpha-Methylprednisolone 21-hemisuccinate', 'EC 220-863-9', 'SCHEMBL7915', '11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(hydrogen succinate)', 'Methylpredinisolone hemisuccinate', 'CHEMBL1201265', 'HY-B1900R', 'DTXSID80183466', 'CHEBI:135765', 'methylprednisolone-sodium-succinate', 'HY-B1900', 'Methylprednisolone succinate (JP17)', 's6588', '6-methylprednisolone-21-hemisuccinate', 'AKOS015894899', '6a-Methylprednisolone 21-Hemisuccinate', 'CS-8183', 'DB14644', 'NCGC00185763-03', 'AS-76484', 'METHYLPREDNISOLONE SUCCINATE [JAN]', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6alpha,11beta)-', 'CS-0694832', 'NS00122259', 'D05000', 'D97631', 'METHYLPREDNISOLONE HEMISUCCINATE [USP-RS]', 'METHYLPREDNISOLONE HEMISUCCINATE [WHO-DD]', 'A819819', 'EN300-19751456', 'METHYLPREDNISOLONE HYDROGEN SUCCINATE [MART.]', 'METHYLPREDNISOLONE HEMISUCCINATE [USP IMPURITY]', 'Q27262132', 'METHYLPREDNISOLONE HEMISUCCINATE [USP MONOGRAPH]', 'Methylprednisolone hydrogen succinate for performance test', 'Methylprednisolone hydrogen succinate for peak identification', '11beta,17,21-Trihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-carboxypropionate', '11BETA,17,21-TRIHYDROXY-6ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-SUCCINATE', '4-(2-((6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoic acid', '4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid', '4-{2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid', '6alpha-Methylprednisolone hemisuccinate', 'METHYLPREDNISOLONE HEMISUCCINATE', 'Methylprednisolone succinate', '2921-57-5']	474.225368	2.2193000000000005	both	mcebio	pluskal_mce_1D1_N14_id
ZBPLOVFIXSTCRZ-UHFFFAOYSA-N	ZBPLOVFIXSTCRZ	Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1	Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1	Bromfenac	['Bromfenac', '91714-94-2', '2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid', 'Xibrom', 'Bromfenaco', 'Bromfenacum', 'Bromfenac [INN]', '2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid', 'Prolensa', 'Bromfenacum [Latin]', 'ISV-303', '2-Amino-3-(4-bromobenzoyl)benzeneacetic acid', 'AHR-10282', 'Bromday', '[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid', 'CHEBI:240107', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-', 'Bromfenac (INN)', 'Yellox', 'UNII-864P0921DW', '120638-55-3', 'AHR 10282', '864P0921DW', '2-{2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetic acid', 'DTXSID7040655', 'Bromfenaco [Spanish]', '[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid', 'Bromfenacum (Latin)', 'Bromfenac sodium hydrate', 'AHR-10282B', '(2-amino-3-(4-bromobenzoyl)phenyl)acetic acid', '(2-Amino-3-(4-bromo-benzoyl)-phenyl)-acetic acid', 'Sodium (2-amino-3-(4-bromobenzoyl)phenyl)acetate', '4mjq', 'BROMFENAC ACID', 'BROMFENAC [MI]', 'BROMFENAC [VANDF]', 'BROMFENAC [WHO-DD]', 'CHEMBL1077', 'SCHEMBL34411', 'MLS004774052', 'GTPL7131', '{2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetic acid', 'DTXCID5020655', 'S01BC11', 'ZBPLOVFIXSTCRZ-UHFFFAOYSA-N', 'HMS3741C05', 'HY-B1888', 'VEA63855', 'BDBM50248104', 'MFCD00864341', 'AKOS015998697', 'DB00963', 'GS-3830', 'SB17362', 'SMR003500721', 'CS-0013951', 'FT-0710423', 'NS00040696', 'D07541', 'EN300-7368459', 'A844048', 'A906783', 'SR-01000941476', 'J-519935', 'Q2487682', 'SR-01000941476-2', 'BRD-K47679368-323-01-3', '2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid', '27R', 'BromSite', 'DA-00968', 'Benzeneacetic acid,2-amino-3-(4-bromobenzoyl)-', 'Bromfenac (sodium hydrate)', 'BROMFENAC SODIUM', '91714-93-1', 'Bromfenac (sodium)', 'Bronuck', 'bromfenac sodium salt', 'Bromfenac sodium anhydrous', 'CHEBI:140536', 'AHR 10282B', 'Bromfenac monosodium salt sesquihydrate', 'sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate', '9X8YF771OU', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt', 'sodium 2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate', 'sodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate', '2-AMINO-3-(4-BROMOBENZOYL)BENZENEACETIC ACID SODIUM SALT', 'bromfenac sodium salt sesquihydrate', 'UNII-9X8YF771OU', 'sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate', 'MFCD03701673', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, sodium salt (1:1)', 'Bromfenac monosodium salt', 'CHEMBL751', 'SCHEMBL56644', 'HY-B1888A', 'DTXSID70273981', 'BROMFENAC SODIUM [WHO-DD]', 'AHR 10282R', 'HMS3652D21', 'HMS3885L13', 'AMY22137', 'BCP05811', 'Bromfenac sodium, >=98% (HPLC)', 'AC-149', 'BDBM50225143', 's4248', 'AKOS000280377', 'BROMFENAC MONOSODIUM SALT [MI]', 'AC-9334', 'CCG-268104', 'SB17363', 'BB164264', 'CS-0014295', 'FT-0602701', 'FT-0660252', 'SW219148-1', 'sodium 2-amino-3-(4-bromobenzoyl) phenylacetate', 'J-004372', 'Q-200752', 'sodium2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate', 'Q27225685', 'SODIUM (-AMINO-3-(P-BROMOBENZOYL)PHENYL)ACETATE', 'Sodium; [2-amino-3-(4-bromo-benzoyl)-phenyl]-acetate', 'Benzeneacetic acid,2-amino-3-(4-bromobenzoyl)-,monosodium salt', 'Ahr 10282b;AHR-10282; AHR10282; AHR 10282;sodium bromfenac', 'Bromfenac (monosodium salt sesquihydrate)', 'Bromfenac', 'Bromfenac (sodium hydrate)', '120638-55-3']	333.000055	2.34466	both	mcebio	pluskal_mce_1D1_N14_id
BILPUZXRUDPOOF-UHFFFAOYSA-N	BILPUZXRUDPOOF	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	Stearyl palmitate	['Stearyl palmitate', 'LANOLIN', 'Octadecyl palmitate', 'Octadecyl hexadecanoate', '2598-99-4', 'Hexadecanoic acid, octadecyl ester', '8006-54-0', 'Palmitic acid stearyl ester', '100231-75-2', 'octadecanyl hexadecanoate', 'Lanolin anhydrous', 'Palmitic acid, octadecyl ester', '214W90O2XZ', 'WE(18:0/16:0)', 'EINECS 220-000-6', 'UNII-214W90O2XZ', 'AI3-30713', 'EINECS 309-376-3', 'Ph.Eur.', 'Stearyl palmitate, >=99%', 'SCHEMBL33919', 'DTXSID0026048', 'STEARYL PALMITATE [INCI]', 'CHEBI:84066', 'CAA59899', 'PALMITIC ACID, STEARYL ESTER', 'LMFA07010049', 'MFCD00056224', 'AKOS028115046', 'CCG-269767', 'TS-08739', 'NS00020618', 'J-016213', 'Q27157447', '8044-50-6', 'FT-0634387', 'DB-046811', 'Stearyl palmitate', 'Lanolin', '8006-54-0']	508.521931	12.272399999999982	missing	mcebio	pluskal_mce_1D1_N14_id
CWPGNVFCJOPXFB-UHFFFAOYSA-N	CWPGNVFCJOPXFB	CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O	CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O	lapachol	['lapachol', '84-79-7', 'Greenhartin', 'Bethabarra wood', 'Taiguic acid', 'Lapachol wood', 'Taigu wood', 'C.I. Natural Yellow 16', 'Lapachic acid', 'IPE-tobacco wood', 'Greenharten', 'Surinam greenheart wood', 'NSC-11905', 'C.I. 75490', 'Zlut prirodni 16', 'NSC 11905', '2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone', '4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione', '1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-butenyl)-', 'NSC 629756', 'NSC11905', 'NSC629756', '2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione', '1,4-Naphthoquinone, 2-hydroxy-3-(3-methyl-2-butenyl)-', 'CHEBI:6377', '2-hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione', 'DTXSID6049430', 'B221938VB6', 'NSC-629756', '2-Hydroxy-3-(3-methyl-2-buten-1-yl)-1,4-naphthalenedione', 'Tecomin (VAN)', 'Zlut prirodni 16 [Czech]', 'CCRIS 745', 'EINECS 201-563-7', 'BRN 2051889', 'Groenhartin', 'Lapachoic acid', 'UNII-B221938VB6', '2-Hydroxy-3-(3-methylbut-2-enyl)-1,4-naphthoquinone', 'Lapachol, 98%', 'Natural Yellow-?16', '1,4-Naphthalenedione,2-hydroxy-3-(3-methyl-2-buten-1-yl)-', 'LAPACHOL [MI]', 'Spectrum2_001451', 'Spectrum3_000768', 'Spectrum5_001873', 'bmse000989', 'NCIMech_000076', 'Oprea1_717083', 'BSPBio_002416', '4-08-00-02487 (Beilstein Handbook Reference)', 'CHEMBL15193', 'DivK1c_000594', 'SCHEMBL157255', 'SCHEMBL157256', 'SPECTRUM1501204', 'SPBio_001341', 'DTXCID5029390', 'HMS501N16', 'KBio1_000594', 'KBio3_001636', 'NINDS_000594', 'HMS1921B06', 'HMS3869D03', 'AMY40588', 'BCP24022', 'HY-N6961', 'Tox21_202948', 'CCG-35464', 'MFCD00001679', 's5684', 'AKOS015951424', 'AKOS032948320', 'AC-8971', 'CI75490', 'CS-W020951', 'SDCCGMLS-0066666.P001', 'CAS-84-79-7', 'IDI1_000594', 'NCGC00094931-01', 'NCGC00094931-02', 'NCGC00094931-03', 'NCGC00094931-04', 'NCGC00094931-06', 'NCGC00260494-01', 'WLN: L66 BV EVJ CQ D2UY1&1', 'AS-35308', 'CI 75490', 'NCI60_000457', 'NCI60_000587', 'PD087478', '1, 2-hydroxy-3-(3-methyl-2-butenyl)-', 'FT-0649649', 'NS00021374', 'A863979', 'Cancer Chemother Rep (part 2) 4: 11 (1974)', 'Q739601', 'SR-05000002489', '2-Hydroxy-3-(3-methyl-2-butenyl)naphthoquinone #', 'SR-05000002489-1', 'NSC-11905; NSC 11905; NSC11905', '2-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione', '4-hydroxy-3-(3-methylbut-2-en-1-yl)-1,2-dihydronaphthalene-1,2-dione', 'Tecomin', '3-(3-Methyl-2-butenyl)-4-hydroxy-1,2-naphthoquinone', 'lapachol', 'Lapachol', '84-79-7']	242.094294	2.9679800000000007	negative	mcebio	pluskal_mce_1D1_N14_id
VUNOFAIHSALQQH-UHFFFAOYSA-N	VUNOFAIHSALQQH	CCNC(=O)C1CC(C)CCC1C(C)C	CCNC(=O)C1CC(C)CCC1C(C)C	39711-79-0	['39711-79-0', 'N-Ethyl-p-menthane-3-carboxamide', 'N-Ethyl-2-isopropyl-5-methylcyclohexanecarboxamide', 'Ethyl menthane carboxamide', 'WS 3', 'N-Ethyl-2-(isopropyl)-5-methylcyclohexanecarboxamide', 'Cyclohexanecarboxamide, N-ethyl-5-methyl-2-(1-methylethyl)-', 'FEMA No. 3455', 'N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide', 'N-Ethyl-4-menthane-3-carboxamide', 'N-Ethyl-2-isopropyl-5-methylcyclohexane carboxamide', 'N-Ethyl-5-methyl-2-(1-methylethyl)cyclohexanecarboxamide', 'TRPM8 antagonist WS-3', 'N-Ethyl 5-methyl-2-iso-propylcyclohexanecarboxamide', 'N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide', 'DTXSID5047039', 'MFCD00130071', '6S7S02945H', 'EINECS 254-599-0', 'UNII-6S7S02945H', 'Framidice 3', 'TRPM8 agonist WS-3', 'Menthol Carboxamide WS-3', 'SCHEMBL33290', 'GTPL2475', 'CHEMBL3185043', 'DTXCID3027039', 'N-Ethyl-p-methane-3-carboxamide', 'CHEBI:168845', 'Tox21_302336', 'N-Ethyl-(P)-menthane-3-carboxamide', 's6122', 'AKOS015842655', 'CS-W015041', 'ETHYL MENTHANE CARBOXAMIDE [MI]', 'HY-W014325', 'N-Ethyl-p-menthane-3-carboxamide 99%', 'ETHYL MENTHANE CARBOXAMIDE [INCI]', 'NCGC00256167-01', 'AS-15567', 'SY013238', 'CAS-39711-79-0', 'AM20070545', 'E0796', 'FT-0639568', 'NS00013664', 'O12022', 'A824701', 'W-106408', 'Q27089232', 'N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexane-carboxamide', 'N-ethyl-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide', 'N-Ethyl-2-isopropyl-5-methylcyclohexanecarboxamide, 99%, FG', 'ETHYL-2-ISOPROPYL-5-METHYLCYCLOHEXANE CARBOXAMIDE [FHFI]', 'N-Ethyl-p-methane-3-carboxamide, Ethyl menthane carboxamide, Framidice 3, Menthol Carboxamide WS-3', 'menthol carboxamide', 'WS-3 (cooling agent)', 'DB-049468', 'W-100', 'N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.', '39711-79-0', 'TRPM8 antagonist WS-3', '39711-79-0']	211.193614	2.830900000000001	positive	mcebio	pluskal_mce_1D1_N14_id
LFQDNHWZDQTITF-UHFFFAOYSA-N	LFQDNHWZDQTITF	OB1OCc2c1ccc(F)c2	OB1OCc2c1ccc(F)c2	Tavaborole	['Tavaborole', '174671-46-6', 'AN-2690', '5-FLUOROBENZO[C][1,2]OXABOROL-1(3H)-OL', 'Kerydin', 'AN2690', '2,1-Benzoxaborole, 5-fluoro-1,3-dihydro-1-hydroxy-', 'AN 2690', '5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole', 'UNII-K124A4EUQ3', '5-fluoro-2,1-benzoxaborol-1(3H)-ol', 'Tavaborole [USAN]', 'K124A4EUQ3', 'CHEBI:77942', '5-fluoro-1-hydroxy-3H-2,1-benzoxaborole', '5-fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol', 'HSDB 8342', 'DTXSID00169888', 'Tavaborole (USAN)', 'MFCD10699483', '5-Fluoro-3H-benzo[c][1,2)oxaborol-1-ol', '5-fluoro-3H-benzo[c][1,2]oxaborol-1-ol', 'Tavaborole [USAN:INN]', 'tavaborol', 'tavaborolum', 'p-fluorbenzoxaborole', 'Kerydin (TN)', 'SCH-900340', 'Tavaborole (>90%)', 'TAVABOROLE [MI]', 'TAVABOROLE [INN]', 'AN-2690(Tavaborole)', 'TAVABOROLE [VANDF]', 'Tavaborole (AN-2690)', 'TAVABOROLE [WHO-DD]', 'SCHEMBL500016', 'CHEMBL443052', 'DTXCID5092379', 'TAVABOROLE [ORANGE BOOK]', 'D01AE24', 'LFQDNHWZDQTITF-UHFFFAOYSA-N', 'TAVABOROLE topical solution, 5%', 'BCP08730', 'EX-A1086', 'BDBM50370987', 's4996', 'AKOS006303927', 'CCG-266215', 'CS-1058', 'DB09041', 'DS-8392', 'MB08883', '5-Fluoro-1-hydroxy-2,1-benzoxaborolane', 'NCGC00264110-01', 'NCGC00264110-02', 'AC-30887', 'HY-10980', 'SY038332', 'FT-0697827', 'NS00073562', 'T3775', 'D10169', 'EN300-125084', 'F11396', '1,3-dihydro-5-fluoro-1-hydroxy-2,1-benzoxaborole', 'Q21011226', 'Z1198279578', 'DB-100333', 'A14999', '5-Fluoro-1-hydroxyl-1,3-dihydrobenzo[c][1,2]oxaborole', 'Tavaborole', 'Tavaborole', '174671-46-6']	152.044488	-0.0113099999999999	missing	mcebio	pluskal_mce_1D1_N15_id
DVBUCBXGDWWXNY-SFHVURJKSA-N	DVBUCBXGDWWXNY	NC(N)=NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	NC(N)=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	Fmoc-Arg-OH	['Fmoc-Arg-OH', '91000-69-0', 'FMOC-L-Arginine', 'FMOC-L-ARG-OH', '(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid', 'MFCD00051770', 'N-alpha-FMOC-L-ARGININE', 'alfa-Fmoc-L-arginine', 'N-A-FMOC-L-ARGININE', 'Fmoc-Arg', 'Na-Fmoc-L-arginine', 'N-|A-Fmoc-L-Arginine', '(((9H-fluoren-9-yl)methoxy)carbonyl)-L-arginine', 'SCHEMBL120403', 'Fmoc-L-ArginineFmoc-L-Arginine', 'Fmoc-Arg-OH, >=96.0%', 'DTXSID90369198', 'DVBUCBXGDWWXNY-SFHVURJKSA-N', '(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-guanidino-pentanoic acid', 'AKOS015837235', 'AKOS015906885', 'AM81509', 'CS-W014466', 'HY-W013750', 'AS-14291', 'Na-(9-Fluorenylmethoxycarbonyl)-L-arginine', 'EN300-650965', 'M03403', 'A843693', 'J-300029', 'L-Arginine, N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-', 'N-ALPHA-(9-FLUORENYLMETHYLOXYCARBONYL)-L-ARGININE', '(2S)-5-carbamimidamido-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid', '(S)-2-(((9H-FLUOREN-9-YL)METHOXY)CARBONYLAMINO)-5-GUANIDINOPENTANOIC ACID', 'DB-029817', 'Fmoc-Arg-OH', 'Fmoc-Arg-OH', '91000-69-0']	396.179755	1.5424600000000002	missing	mcebio	pluskal_mce_1D1_N15_id
XIUVHOSBSDYXRG-UVTAEQIVSA-N	XIUVHOSBSDYXRG	COc1c2c(=O)cc(COC3OC(CO)C(O)C(O)C3O)oc2cc2c1CC(C(C)(C)O)O2	COc1c2c(=O)cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2cc2c1C[C@@H](C(C)(C)O)O2	Prim-O-glucosylcimifugin	['Prim-O-glucosylcimifugin', '80681-45-4', 'CIMIFUGINBETA-D-GLUCOPYRANOSIDE', '(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one', 'Cimifugin beta-D-glucopyranoside', '(S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-2H-furo[3,2-g]chromen-5(3H)-one', '5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-', 'Cimifugin 7-glucoside', 'Cimicifuga glycoside', 'prim-O-glucosyl cimifugin', 'NZ97LQV2BL', 'prim-O-b-D-Glucosylcimifugin', 'MLS002472946', 'CHEMBL1734606', 'DTXSID90554764', 'CHEBI:187279', 'HMS2196A10', 'HY-N0635', 'MFCD09037394', 's9029', 'ZB1876', 'AKOS037514796', 'CCG-269432', 'CS-3795', 'AC-34700', 'AS-76831', 'SMR001397054', 'G0535', 'Q-100837', '(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrouro[3,2-g]chromen-5-one', '(2S)-7-[(beta-D-Glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one', '(S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one', '[(2S)-2-(2-Hydroxypropan-2-yl)-4-methoxy-5-oxo-2,3-dihydro-5H-furo[3,2-g][1]benzopyran-7-yl]methyl beta-D-glucopyranoside', '5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(beta-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-', 'Prim-O-glucosylcimifugin', 'Prim-O-glucosylcimifugin', '80681-45-4']	468.163162	-1.3702699999999983	both	mcebio	pluskal_mce_1D1_N15_id
OZWKMVRBQXNZKK-NSHDSACASA-N	OZWKMVRBQXNZKK	O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12	O=C(c1ccccc1)c1ccc2[C@@H](C(=O)O)CCn12	(S)-Ketorolac	['(S)-Ketorolac', '66635-92-5', '(-)-Ketorolac', '(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'Ketorolac, (S)-', '1H-Pyrrolizine-1-carboxylicacid, 5-benzoyl-2,3-dihydro-, (1S)-', '5H3TJ0A81K', '1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-, (S)-', 'S-(-)-Ketorolac', 'UNII-5H3TJ0A81K', '(S)-(-)-ketorolac', 'SCHEMBL14892', 'CHEBI:76228', 'HY-B0580A', 'DTXSID901317534', 'AKOS030240797', 'MS-23597', 'CS-0084964', 'EN300-18567395', 'Q27145822', '1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-, (1S)-', '(S)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', '(S)-Ketorolac', '(S)-Ketorolac', '66635-92-5']	255.089543	2.1268700000000003	both	mcebio	pluskal_mce_1D1_N15_id
QTGIAADRBBLJGA-UHFFFAOYSA-N	QTGIAADRBBLJGA	CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C	CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C	Articaine	['Articaine', '23964-58-1', 'Carticaine', 'Septocaine', 'HOE 045', 'methyl 4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate', 'D3SQ406G9X', 'Articaine (INN)', 'ARTICAINE [INN]', 'methyl 4-methyl-3-[(N-propylalanyl)amino]thiophene-2-carboxylate hydrochloride', 'Articainum', 'Articaina', 'Articaine [INN:BAN]', 'Articainum [INN-Latin]', 'methyl 4-methyl-3-[2-(propylamino)propanamido]thiophene-2-carboxylate', 'Articaina [INN-Spanish]', '4-Methyl-3-(2-(propylamino)propionamido)-2-thiophenecarboxylic acid, methyl ester', 'UNII-D3SQ406G9X', 'Artemtherin', 'methyl 4-methyl-3-(2-(propylamino)propanamido)thiophene-2-carboxylate', '4-Methyl-3-[2-(propylamino)propionamido]-2-thiophenecarboxylic acid, methyl ester', 'methyl 4-methyl-3-[(N-propylalanyl)amino]thiophene-2-carboxylate', 'CARTICAINE [MI]', 'Prestwick0_001032', 'Prestwick1_001032', 'Prestwick2_001032', 'Prestwick3_001032', 'ARTICAINE [VANDF]', 'Methyl (4-methyl-3-(2-(propylamino)propionamido)-2-thiophencarboxylat)', 'ARTICAINE [USP-RS]', 'ARTICAINE [WHO-DD]', 'ARTICAINEHYDROCHLORIDE', 'CHEMBL1093', 'SCHEMBL26715', 'BSPBio_001243', 'SPBio_003094', 'BPBio1_001368', 'HOE-45', 'DTXSID7048536', 'CHEBI:91834', 'HY-B0516A', 'QTGIAADRBBLJGA-UHFFFAOYSA-N', 'BDBM50225496', 'MFCD00864454', 'AKOS005287449', 'DB09009', '2-Thiophenecarboxylic acid, 4-methyl-3-((1-oxo-2-(propylamino)propyl)amino)-, methyl ester', '4-Methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic acid methyl ester', 'NCGC00179248-01', 'AC-27016', 'VS-07343', 'AB00514635', 'BB 0261164', 'CS-0009469', 'FT-0602880', 'NS00006488', 'D07468', 'F88299', 'AB00514635_06', 'EN300-18562931', 'Q421297', 'Q-200652', 'BRD-A70514680-003-03-9', 'Methyl 4-methyl-3-([2-(propylamino)propanoyl]amino)-2-thiophenecarboxylate #', 'METHYL 4-METHYL-3-(2-(PROPYLAMINO)PROPIONAMIDO)-2-THIOPHENECARBOXYLATE', '4-Methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic Acid Methyl Ester; 4-Methyl-3-[2-(propylamino)propionamido]-2-thiophenecarboxylic Acid Methyl Ester (8CI); Articaine; Carticaine', 'Articaine Hydro chloride?', 'BBL023182', 'STL290419', '23964-57-0', 'Articaine (hydrochloride)', 'ARTICAINE HYDROCHLORIDE', 'Articaine HCl', 'Carticaine hydrochloride', 'Ultracaine', 'Ultracain', 'Septanest', 'Hoe-045', 'HOE 40045', 'Ubistesine', 'Hoe-40045', 'Carticaine chlorhydrate', 'Hoe-045 (free base)', 'DTXSID2045444', 'MFCD00190157', 'methyl 4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate hydrochloride', 'methyl 4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate;hydrochloride', 'QS9014Q792', '161448-79-9', '2-Thiophenecarboxylic acid, 4-methyl-3-((1-oxo-2-(propylamino)propyl)amino)-, methyl ester, monohydrochloride', 'DTXCID0025444', 'Methyl 4-methyl-3-(2-(propylamino)propionamido)-2-thiophenecarboxylate, monohydrochloride', '4-Methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic acid methyl ester hydrochloride', 'Articaine hydrochloride [USAN]', 'EINECS 245-957-7', 'UNII-QS9014Q792', 'Methyl 4-methyl-3-[2-(propylamino)propionamido]-2-thiophenecarboxylate, monohydrochloride', '2-thiophenecarboxylic acid, 4-methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-, methyl ester, monohydrochloride', 'Articaine hydrochloride [USAN:USP]', 'articain hydrochloride', 'Aarticaine hydrochloride', 'NCGC00016784-01', 'CAS-23964-57-0', '4-Methyl-3-(2-(propylamino)propionamido)-2-thiophenecarboxylic acid methyl ester HCl', 'METHYL 4-METHYL-3-(2-PROPYLAMINOPROPANOYLAMINO)THIOPHENE-2-CARBOXYLATE HYDROCHLORIDE', 'MLS002154112', 'SCHEMBL329749', 'AMY495', 'CHEMBL1200819', 'HMS1571O05', 'Articaine hydrochloride (JAN/USP)', 'ALBB-022443', 'BCP11709', 'HY-B0516', 'Tox21_110609', 'ARTICAINE HYDROCHLORIDE [JAN]', 's3150', 'AKOS005267121', 'methyl 4-methyl-3-[(N-propylalanyl)amino]-2-thiophenecarboxylate hydrochloride', 'Tox21_110609_1', '(+/-)-ARTICAINE HYDROCHLORIDE', 'AC-1918', 'ARTICAINE HYDROCHLORIDE [MART.]', 'CCG-221032', 'KS-1404', 'ARTICAINE HYDROCHLORIDE [USP-RS]', 'ARTICAINE HYDROCHLORIDE [WHO-DD]', 'Methyl 4-methyl-3-((1-oxo-2-(propylamino)propyl)amino)-2-thenoate monohydrochloride', 'NCGC00179248-03', '2-Thiophenecarboxylic acid, 4-methyl-3-(2-(propylamino)propionamido)-, methyl ester, monohydrochloride', 'Articaine hydrochloride, >=98% (HPLC)', 'SMR001233419', 'SY110879', 'ARTICAINE HYDROCHLORIDE [EP IMPURITY]', 'ARTICAINE HYDROCHLORIDE [ORANGE BOOK]', 'FT-0621704', 'SW196388-3', 'ARTICAINE HYDROCHLORIDE [EP MONOGRAPH]', 'ARTICAINE HYDROCHLORIDE [USP IMPURITY]', 'ARTICAINE HYDROCHLORIDE [USP MONOGRAPH]', 'C74233', 'D02991', 'A924169', 'SR-01000841204', 'Q-200653', 'SR-01000841204-2', 'Q27287472', 'Articaine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Articaine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Articaine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'methyl 4-methyl-3-(2-(propylamino)propanamido)thiophene-2-carboxylate hydrochloride', '2-THIOPHENECARBOXYLIC ACID, 4-METHYL-3-((1-OXO-2-(PROPYLAMINO)PROPYL)AMINO)-, METHYL ESTER, HYDROCHLORIDE (1:1)', '2-Thiophenecarboxylic acid, 4-methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-, methyl ester, monohydrochloride, (+)-', 'METHYL 4-METHYL-3-(((2RS)-2-(PROPYLAMINO)PROPANOYL)AMINO)THIOPHENE-2-CARBOXYLATE HYDROCHLORIDE', 'Articaine', 'Articaine (hydrochloride)', '23964-57-0']	284.119463	1.67969	positive	mcebio	pluskal_mce_1D1_N15_id
IYYZUPMFVPLQIF-UHFFFAOYSA-N	IYYZUPMFVPLQIF	c1ccc2c(c1)sc1ccccc12	c1ccc2c(c1)sc1ccccc12	dibenzothiophene	"['dibenzothiophene', '132-65-0', 'Diphenylene sulfide', 'Dibenzo[b,d]thiophene', '9-Thiafluorene', 'alpha-Thiafluorene', ""2,2'-Biphenylylene sulfide"", 'Dibenzothiophene [USAN]', 'Dibenzo(b,d)thiophene', ""[1,1'-Biphenyl]-2,2'-diyl sulfide"", '.alpha.-Thiafluorene', 'NSC-2843', 'MFCD00004969', ""(1,1'-Biphenyl)-2,2'-diyl sulfide"", 'Z3D4AJ1R48', 'DTXSID0047741', 'CHEBI:23681', 'NCGC00094646-01', 'Dibenzothiophene (USAN)', 'Dibenzothiophene 10 microg/mL in Acetonitrile', 'DTXCID0027725', 'C12H8S', 'Dibenzothiophene, analytical standard', 'CAS-132-65-0', 'CCRIS 5307', 'HSDB 7409', 'NSC 2843', 'EINECS 205-072-9', 'UNII-Z3D4AJ1R48', 'Dibenzthiophene', 'AI3-00043', 'Dibenzo[b]thiophene', 'Dibenzothiophene-Sulfur', 'Spectrum_000926', ""[1,2'-diyl sulfide"", 'Dibenzothiophene, 98%', 'Spectrum2_001011', 'Spectrum3_000383', 'Spectrum4_000504', 'Spectrum5_000863', 'Dibenzothiophene, >=99%', 'SCHEMBL13294', 'BSPBio_002165', 'KBioGR_001047', 'KBioSS_001406', 'BIDD:GT0331', 'DivK1c_000393', 'SPECTRUM1500235', 'SPBio_001161', 'DIBENZOTHIOPHENE [HSDB]', 'DIBENZOTHIOPHENE [IARC]', 'DIBENZOTHIOPHENE [INCI]', 'CHEMBL219828', 'HMS501D15', 'KBio1_000393', 'KBio2_001406', 'KBio2_003974', 'KBio2_006542', 'KBio3_001385', 'NSC2843', 'NINDS_000393', 'HMS1920E12', 'HMS2091K22', 'HMS3652N11', 'Pharmakon1600-01500235', 'HY-B0973', 'Tox21_111308', 'Tox21_303415', 'CCG-40229', 'NSC756732', 's4205', 'AKOS000278427', 'Tox21_111308_1', 'AC-1025', 'CS-4462', 'FD14022', 'NSC-756732', 'SB66387', 'IDI1_000393', 'NCGC00094646-02', 'NCGC00094646-03', 'NCGC00094646-04', 'NCGC00257449-01', 'AS-12976', 'SBI-0051339.P003', 'AM20050251', 'D0148', 'FT-0622967', 'NS00003432', 'SW219819-1', 'EN300-20188', 'C20125', 'D03777', 'AB00051965_02', 'AB00051965_03', 'A936927', 'Dibenzothiophene, purified by sublimation, >=99%', 'Q544767', 'SR-05000002089', 'Q-101161', 'SR-05000002089-1', 'Z104477204', '8-thiatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene', 'InChI=1/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8', '83R', 'STK367232', 'DB-042124', 'DBT; Diphenylene sulfide', 'dibenzothiophene', 'Dibenzothiophene', '132-65-0']"	184.034671	3.1976600000000017	missing	mcebio	pluskal_mce_1D1_N15_id
VWAUPFMBXBWEQY-ANULTFPQSA-N	VWAUPFMBXBWEQY	C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C	C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C	Altrenogest	['Altrenogest', '850-52-2', 'Allyltrenbolone', 'Regumate', 'Allyl trenbolone', 'Altrenogestum', 'REGU-MATE', 'RU-2267', 'A-35957', 'UNII-2U0X0JA2NB', 'DRC 6246', '2U0X0JA2NB', 'RU 2267', 'DTXSID3048863', 'EINECS 212-703-1', 'R 2267', 'Altrenogestum [INN-Latin]', 'NSC-759180', '17alpha-Allyl-17-hydroxyestra-4,9,11-trien-3-one', '17-alpha-Allyl-estratriene-4,9,11,17-beta-ol-3-one', 'DTXCID6028789', 'Estra-4,9,11-trien-3-one, 17-hydroxy-17-(2-propenyl)-, (17b)-', 'NSC 759180', 'Estra-4,9,11-trien-3-one, 17beta-hydroxy-17-(2-propenyl)-', '(17beta)-17-Hydroxy-17-(2-propenyl)estra-4,9,11-trien-3-one', 'Altrenogestum (INN-Latin)', 'Estra-4,9,11-trien-3-one, 17-hydroxy-17-(2-propen-1-yl)-, (17beta)-', 'Estra-4,9,11-trien-3-one, 17-hydroxy-17-(2-propenyl)-, (17-beta)-', 'ALTRENOGEST (MART.)', 'ALTRENOGEST [MART.]', '(8S,13S,14S,17R)-17-allyl-17-hydroxy-13-methyl-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one', 'ESTRA-4,9,11-TRIEN-3-ONE, 17-alpha-ALLYL-17-HYDROXY-', '(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'CAS-850-52-2', 'Allyltrenbolone;RU2267', 'Altrenoges', 'Altrenogestrel', 'Altren', 'ChronoMate', 'SwineMate', 'Altrenogest [USAN:INN:BAN]', 'OvaMed', 'NCGC00183119-01', '17-allyltrenbolone', 'A 35957', 'ALTRENOGEST [MI]', 'ALTRENOGEST [INN]', 'Altrenogest (USAN/INN)', 'ALTRENOGEST [USAN]', 'SCHEMBL140056', 'ALTRENOGEST [GREEN BOOK]', 'CHEMBL1315492', 'CHEBI:191255', 'HMS3715D18', 'BCP13100', 'DRC-6246', 'HY-B0521', 'Tox21_113356', 'RU2267', 's3167', 'AKOS025310098', 'Tox21_113356_1', 'CCG-221218', 'DB11372', 'RH-2267', 'NCGC00166309-01', 'NCGC00166309-02', 'AS-12848', 'Altrenogest 100 microg/mL in Acetonitrile', 'NS00014198', 'R2267', 'A35957', 'D02840', 'AB01566827_01', 'Altrenogest, VETRANAL(TM), analytical standard', 'A841082', 'Q-101420', 'Q4736979', '17 alpha-allyl-estratriene 4,9,11,17 beta-ol-one', '(17?)-17-Allyl-17-hydroxyestra-4,9,11-trien-3-one', '17 alpha-allyl-17-beta-hydroxyestra-4,9,11-trien-3-one', '17-alpha-Allyl-17-beta-hydroxyestra-4,9,11-trien-3-one', '17alpha-ALLYL-ESTRA-4,9,11-TRIENE-17beta-OL-3-ONE', '(17 beta)-17-hydroxy-17-(2-propenyl)estra-4,9,11-trien-3-one', '17.ALPHA.-ALLYL-ESTRA-4,9,11-TRIENE-17.BETA.-OL-3-ONE', 'ESTRA-4,9,11-TRIEN-3-ONE, 17.BETA.-HYDROXY-17-(2-PROPENYL)-', 'ESTRA-4,9,11-TRIEN-3-ONE, 17-HYDROXY-17-(2-PROPEN-1-YL)-, (17.BETA.)-', '(8S,13R,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', '(8S,13S,14S,17R)-17-allyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;Altrenogest', 'MFCD00867855', 'A35957;Allyltrenbolone;R2267;RU2267', 'Allyltrenbolone; RU2267', 'Altrenogest', 'Altrenogest', '850-52-2']	310.19328	4.275600000000004	positive	mcebio	pluskal_mce_1D1_N15_id
QPPBRPIAZZHUNT-UHFFFAOYSA-N	QPPBRPIAZZHUNT	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)ncc1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)ncc1	sulfamerazine	"['sulfamerazine', '127-79-7', 'Sulphamerazine', 'Sulfamethyldiazine', 'Sulfamerazin', 'Methylsulfazine', 'Cremomerazine', 'Sulfameradine', 'Metilsulfadiazin', 'Kelamerazine', 'Methylpyrimal', 'Metilsulfazin', 'Sulfamerazina', 'Sulfamerazinum', 'Percoccide', 'Pyralcid', 'Septacil', 'Septosyl', 'Solumedin', 'Sumedine', 'Mebacid', 'Mesulfa', 'Romezin', '2-Sulfa-4-methylpyrimidine', 'Veta-Merazine', '4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide', 'Debenal-M', 'Pirimal-M', 'Pyrimal M', 'Methylsulfazin', 'Solfamerazina', 'N-(4-Methyl-2-pyrimidyl)sulfanilamide', 'Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-', '2-(Sulfanilamido)-4-methylpyrimidine', '2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine', '4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide', '2643-RP', 'RP 2632', '(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin', 'A-310', '2-Sulfanilamido-4-methylpyrimidine', 'Sulfamerazinum [INN-Latin]', 'N1-(4-Methyl-2-pyrimidinyl)sulfanilamide', 'Sulfamerazina [INN-Spanish]', 'NSC 27259', 'Sulfanilamide, N1-(4-methyl-2-pyrimidinyl)-', 'CHEBI:102130', 'UNII-UR1SAB295F', '2632 R. P.', 'EINECS 204-866-2', 'N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide', 'UR1SAB295F', 'NSC-27259', 'RP2632', 'Solumedine', '2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine', 'BRN 0249133', 'N(sup 1)-(4-Methyl-2-pyrimidinyl)sulfanilamide', 'Sulfamerazine-13C6', 'Sulfamerazine (INN)', 'DTXSID0023612', '4-Amino-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide', 'AI3-08026', 'Sulfanilamide, N(sup 1)-(4-methyl-2-pyrimidinyl)-', 'MLS000551747', '4-amino-N-(4-methylpyrimidin-2-yl)benzene-1-sulfonamide', 'DTXCID603612', 'Sulfamerazine [USP:INN:BAN]', '5-25-10-00167 (Beilstein Handbook Reference)', 'MFCD00023212', 'SULFOSE COMPONENT SULFAMERAZINE', 'TERFONYL COMPONENT SULFAMERAZINE', 'LANTRISUL COMPONENT SULFAMERAZINE', 'SULFALOID COMPONENT SULFAMERAZINE', 'NCGC00016386-01', 'NEOTRIZINE COMPONENT SULFAMERAZINE', 'CAS-127-79-7', 'SMR000145672', 'SULFAMERAZINE COMPONENT OF SULFOSE', 'SULFAMERAZINE COMPONENT OF TERFONYL', 'SULFAMERAZINE COMPONENT OF LANTRISUL', 'SULFAMERAZINE COMPONENT OF SULFALOID', 'Solfamerazina [DCIT]', 'SULFAMERAZINE COMPONENT OF NEOTRIZINE', 'Sulfamerazine 100 microg/mL in Acetonitrile', 'TRIPLE SULFOID COMPONENT SULFAMERAZINE', 'SULFAMERAZINE [INN]', 'SULFAMERAZINE COMPONENT OF TRIPLE SULFOID', 'Sulfamerazinum (INN-Latin)', 'Sulfamerazina (INN-Spanish)', 'SULFAMERAZINE (MART.)', 'SULFAMERAZINE [MART.]', 'SULFAMERAZINE (USP-RS)', 'SULFAMERAZINE [USP-RS]', 'Sulfamerazine (USP:INN:BAN)', '4-Amino-N-(4-methyl-pyrimidin-2-yl)-benzenesulfonamide', 'SULFAMERAZINE (EP MONOGRAPH)', 'SULFAMERAZINE [EP MONOGRAPH]', '4-amino-N-(4-methylpyrimidin-2-yl)', 'SULFADIMIDINE IMPURITY A (EP IMPURITY)', 'SULFADIMIDINE IMPURITY A [EP IMPURITY]', 'SR-01000684857', 'ulfamerazine', '(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin [German]', 'Prestwick_17', '4-Amino-N-(4-methyl-2-pyrimidyl)benzenesulfonamide; Sulfamerazine; Sulfadimidine Imp. A (Pharmeuropa); Sulfadimidine Impurity A', 'Monomethylsulfadiazine', 'Spectrum_000003', 'N1-(4-Methylpyrimidin-2-yl)sulfanilamide', 'Opera_ID_988', 'Prestwick0_000694', 'Prestwick1_000694', 'Prestwick2_000694', 'Prestwick3_000694', 'Spectrum2_001320', 'Spectrum3_001363', 'Spectrum4_000343', 'Spectrum5_001413', '2(p-Aminobenzolsulfonamido)-4-methylpyrimidin', 'SULFAMERAZINE [MI]', 'CHEMBL438', 'Epitope ID:122236', 'N(sup1)-(4-Methyl-2-pyrimidinyl)sulfanilamide', 'SCHEMBL33999', 'BSPBio_000847', 'BSPBio_002886', 'KBioGR_000745', 'KBioSS_000343', 'SULFAMERAZINE [VANDF]', 'MLS001201765', 'DivK1c_000563', 'SPECTRUM1500547', 'SPBio_001419', 'SPBio_002768', 'SULFAMERAZINE [WHO-DD]', 'SULFAMERAZINE FISH GRADE', 'BPBio1_000933', 'GTPL12640', 'HMS501M05', 'KBio1_000563', 'KBio2_000343', 'KBio2_002911', 'KBio2_005479', 'KBio3_002106', 'NINDS_000563', 'HMS1570K09', 'HMS1921A15', 'HMS2092I17', 'HMS2097K09', 'HMS2234D16', 'HMS3374K04', 'HMS3652I03', 'HMS3714K09', 'Pharmakon1600-01500547', 'SULFAMERAZINE [GREEN BOOK]', 'SULFAMERAZINE [ORANGE BOOK]', 'AMY23374', 'HY-B0512', 'NSC27259', 'Tox21_110411', 'CCG-39258', 'NSC757325', 's3132', 'AKOS005143010', 'Tox21_110411_1', 'DB01581', 'KS-5323', 'NSC-757325', 'IDI1_000563', 'NCGC00016386-02', 'NCGC00016386-03', 'NCGC00016386-06', 'NCGC00094787-01', 'NCGC00094787-02', ""N'-(4-Methyl-2-pyrimidyl) sulfanilamide"", 'SULFAMERAZINE (TRISULFAPYRIMIDINES)', 'TRISULFAPYRIMIDINES (SULFAMERAZINE)', 'SBI-0051521.P003', 'Sulfamerazine, ReagentPlus(R), >=99.0%', 'AB00052096', 'FT-0631745', 'FT-0645132', 'NS00000004', 'SW196334-3', 'Sulfamerazine 1000 microg/mL in Acetonitrile', 'Sulfamerazine, Vetec(TM) reagent grade, 98%', '2-(p-Aminobenzosulfonamido)-4-methylpyrimidine', 'D02435', 'D84140', 'EN300-202655', 'AB00052096-13', 'AB00052096_15', 'AB00052096_16', 'A805747', 'Q415196', 'Sulfamerazine, VETRANAL(TM), analytical standard', 'Q-201761', 'SR-01000684857-2', 'SR-01000684857-4', 'BRD-K93524252-001-05-6', 'BRD-K93524252-001-15-5', 'F2190-0484', 'N(SUP 1)-(4-METHYL-2- PYRIMIDINYL)SULFANILAMIDE', 'TRISULFAPYRIMIDINES (SULFAMERAZINE) [ORANGE BOOK]', 'Z1954804578', 'Sulfamerazine, European Pharmacopoeia (EP) Reference Standard', 'Sulfamerazine, United States Pharmacopeia (USP) Reference Standard', 'Sulfamerazine, Pharmaceutical Secondary Standard; Certified Reference Material', 'ALBB-025702', 'BBL003544', 'STK520614', 'DB-041873', 'sulfamerazine', 'Sulfamerazine', '127-79-7']"	264.068097	0.2440799999999995	positive	mcebio	pluskal_mce_1D1_N15_id
XOZIUKBZLSUILX-GIQCAXHBSA-N	XOZIUKBZLSUILX	CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1	C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1	Epothilone D	['Epothilone D', 'Desoxyepothilone b', '189453-10-9', '(-)-Desoxyepothilone B', '12,13-Desoxyepothilone B', 'KOS-862', '(-)-Epothilone D', 'NSC-703147', 'KOS 862', 'Epothilon D', '12,13-Deoxyepothilone B', 'Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (4S,7R,8S,9S,13Z,16S)-', 'NSC 703147', 'T0358E0YUF', '12,13-desoxyepothilone b, cis', 'CHEBI:29579', '(4S,7R,8S,9S,16S,Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)oxacyclohexadec-13-ene-2,6-dione', 'R1492', 'EPD', 'UNII-T0358E0YUF', 'epothilone-D', 'Epothiolone D', 'dEpoB', 'DEpoB cpd', 'OXACYCLOHEXADEC-13-ENE-2,6-DIONE, 4,8-DIHYDROXY-5,5,7,9,13-PENTAMETHYL-16-((1E)-1-METHYL-2-(2-METHYL-4-THIAZOLYL)ETHENYL)-, (4S,7R,8S,9S,13Z,16S)-', 'Epo D', 'Epothilone B, desoxy', 'EPOTHILONE D [MI]', 'SCHEMBL4415', '12,13-Desoxy-Epothilone B', 'CHEMBL96172', 'Z-12,13-desoxyepothilone B', 'EPOTHILONE D [WHO-DD]', 'KOS862', 'DTXSID70880053', 'EX-A495', 'XOZIUKBZLSUILX-GIQCAXHBSA-N', 'Biologically synthesized Epothilone D', 'LMPK04000001', 'MFCD27976357', 'NSC703147', 'NSC721085', 'AKOS025401598', 'AM81237', 'CS-0655', 'DB01873', 'NSC-721085', '(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione', '(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione', 'AC-22616', 'HY-15278', 'A880448', '(4S,7R,8S,9s,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-(1e)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl-oxacyclohexadec-13-ene-2,6-dione', '(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]oxacyclohexadec-13-ene-2,6-dione', '(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]oxacyclohexadec-13-ene-2,6-dione', '(4S-(4R*,8R*,9R*,13Z,16R*(E)))-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-(1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)oxacyclohexadec-13-ene-2,6-dione', 'Desoxyepothilone B; (3S,7S,14S,15S,16R)-3,15-Dihydroxy-2,2,10,14,16-pentamethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-oxacyclohexadec-9-ene-1,5-dione', 'Oxacyclohexadec-13-ene-2,6-dione, 4,6-dihydroxy-5,5,7,9,13-pentamethyl-16-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (4S,7R,8S,9S,13Z,16S)-', 'Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (4S-(4R*,7S,8R*,9R*,13Z,16R*(E)))-', '(E)-Epothilone D', 'Epothilone D', 'Epothilone D', '189453-10-9']	491.270544	5.156900000000006	both	mcebio	pluskal_mce_1D1_N15_id
QHHSCLARESIWBH-UHFFFAOYSA-N	QHHSCLARESIWBH	CC(C)(O)CS(=O)(=O)Nc1cc2c(cc1)CN(C(=O)COc1cnccc1)CC2	CC(C)(O)CS(=O)(=O)Nc1cc2c(cc1)CN(C(=O)COc1cnccc1)CC2	Nampt-IN-1	['Nampt-IN-1', '1698878-14-6', 'LSN3154567', 'LSN3154567(Nampt-IN-1)', '2-hydroxy-2-methyl-N-[1,2,3,4-tetrahydro-2-[2-(3-pyridinyloxy)acetyl]-6-isoquinolinyl]-1-propanesulfonamide', '2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide', '2-Hydroxy-2-methyl-N-(2-(2-(pyridin-3-yloxy)acetyl)-1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide', '2-hydroxy-2-methyl-N-{2-[2-(pyridin-3-yloxy)acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}propane-1-sulfonamide', 'Nampt-IN 1', 'CHEMBL3586462', 'SCHEMBL16634738', 'QHHSCLARESIWBH-UHFFFAOYSA-N', 'BCP25239', 'EX-A2743', 'NSC789099', 'AKOS028114949', 'CS-5008', 'NSC-789099', 'SB19031', 'LSN 3154567', '2-Hydroxy-2-methyl-N-[1,2,3,4-tetrahydro-2-[2-(3-pyridinyloxy)acetyl]-6-isoquinolinyl]-1-propanesulf', 'AC-35566', 'BL165041', 'HY-12971', 'LY3154567', 'LY-3154567', 'F85280', 'A857607', '2-Hydroxy-2-methyl-N-[2-[2-(3-pyridyloxy)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide', '2-Hydroxy-2-methylpropane-1-sulfonic acid (2-(2-(pyridin-3-yloxy)acetyl)-1,2,3,4-tetrahydroisoquinolin-6-yl)amide', 'Nampt-IN-1', 'Nampt-IN-1', '1698878-14-6']	419.151492	0.6054599999999999	both	mcebio	pluskal_mce_1D1_N15_id
AREYWCZYVPSHGS-NVMNQCDNSA-N	AREYWCZYVPSHGS	O=C1Nc2c(cc(CN3C(=O)CSC3=O)cc2)C1=Cc1cc(CN2CCOCC2)c[nH]1	O=C1Nc2c(cc(CN3C(=O)CSC3=O)cc2)/C1=C/c1cc(CN2CCOCC2)c[nH]1	s49076	['s49076', '1265965-22-7', 'S-49076', '65ZUU7MATU', 'S-49076(Free base)', 'UNII-65ZUU7MATU', '2,4-Thiazolidinedione, 3-((2,3-dihydro-3-((4-(4-morpholinylmethyl)-1H-pyrrol-2-yl)methylene)-2-oxo-1H-indol-5-yl)methyl)-', 'CHEMBL3808948', 'S 49076', 'C72114', '3-((3-((4-((4-Morpholinyl)methyl)-1H-pyrrol-2-yl)methylene)-2-oxo-2,3-dihydro-1H-indol-5-yl)methyl)-1,3-thiazolidine-2,4-dione', '3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione', 'SCHEMBL259822', 'EX-A1858', 'BDBM50172080', 's8404', 'AKOS032945113', 'CCG-269111', 'CS-6191', 'AC-33035', 'BS-14862', 'CID 49870909', 'HY-12965', '(Z)-3-((3-((4-(morpholinomethyl)-1H-pyrrol-2-yl)methylene)-2-oxoindolin-5-yl)methyl)thiazolidine-2,4-dione', '3-((3-((4-(Morpholinomethyl)-1H-pyrrol-2-yl)methylene)-2-oxoindolin-5-yl)methyl)thiazolidine-2,4-dione', 's49076', 'S49076', '1265965-22-7']	438.136176	1.93555	both	mcebio	pluskal_mce_1D1_N16_id
RXRZPHQBTHQXSV-UHFFFAOYSA-N	RXRZPHQBTHQXSV	CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1	CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1	CZC24832	['CZC24832', '1159824-67-5', 'CZC 24832', 'CZC-24832', '5-(2-Amino-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-tert-butylpyridine-3-sulfonamide', '5-(2-amino-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(tert-butyl)pyridine-3-sulfonamide', '5-{2-amino-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-N-tert-butylpyridine-3-sulfonamide', '96ER5DQD27', 'CHEMBL2064571', '3-Pyridinesulfonamide, 5-(2-amino-8-fluoro[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(1,1-dimethylethyl)-', '5-(2-Amino-8-fluoro(1,2,4)triazolo(1,5-a)pyridin-6-yl)-N-(1,1-dimethylethyl)-3-pyridinesulfonamide', 'C15H17FN6O2S', '5-(2-Amino-8-fluoro[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(1,1-dimethylethyl)-3-pyridinesulfonamide', 'CS-0710', 'UNII-96ER5DQD27', 'SCHEMBL936070', 'GTPL6653', 'DTXSID50655226', 'HMS3652D16', 'BCP08888', 'EX-A2044', 'BDBM50389420', 'CZC24832?', 'FD5029', 'MFCD22417090', 's7018', 'AKOS024458285', 'CCG-268214', 'SB17239', 'NCGC00379179-07', 'AC-35914', 'AS-74725', 'HY-15294', 'CZC24832, >=98% (HPLC)', 'FT-0744862', 'SW219482-1', 'Q27076967', '5-(2-Amino-8-fluoro[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-tert-butylpyridine-3-sulfonamide', 'DA-34921', 'CZC24832', 'CZC24832', '1159824-67-5']	364.111773	0.5065499999999997	both	mcebio	pluskal_mce_1D1_N16_id
WWQTWEWAPUCDDZ-QGZVFWFLSA-N	WWQTWEWAPUCDDZ	Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl	Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl	1228690-19-4	"['1228690-19-4', 'AM966', 'AM-966', ""(R)-2-(4'-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methylisoxazol-5-yl)-[1,1'-biphenyl]-4-yl)acetic acid"", 'UNII-CEO54NH393', 'CEO54NH393', ""[1,1'-Biphenyl]-4-acetic acid, 4'-[4-[[[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]-"", ""(4'-(4-((R)-1-(2-Chlorophenyl)ethoxycarbonylamino)-3-methylisoxazol-5-yl)biphenyl-4-yl)acetic acid"", '2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid', ""(1,1'-BIPHENYL)-4-ACETIC ACID, 4'-(4-((((1R)-1-(2-CHLOROPHENYL)ETHOXY)CARBONYL)AMINO)-3-METHYL-5-ISOXAZOLYL)-"", 'AM 966', 'GTPL2905', 'SCHEMBL2292013', 'CHEMBL3621966', 'DTXSID10153758', 'BCP16395', 'EX-A1956', 'MFCD20486575', 'AKOS024258999', 'NCGC00378914-01', 'NCGC00378914-02', 'AC-35886', 'AS-74930', 'HY-15277', 'C71895', 'A858126', 'Q27074426', ""(4'-(4-(((((R)-1-(2-CHLOROPHENYL)ETHYL)OXY)CARBONYL)AMINO)-3-METHYLISOXAZOL-5-YL)BIPHENYL-4-YL)ACETIC ACID"", ""(4'-{4-[(r)-1-(2-chloro-phenyl)-eth-oxycarbonylamino]-3-methyl-isoxazol-5-yl}-biphenyl-4-yl)-acetic acid"", '2-(4-{4-[4-({[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}phenyl)acetic acid', '2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-isoxazol-5-yl]phenyl]phenyl]acetic acid', ""2-{4'-[4-({[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]-[1,1'-biphenyl]-4-yl}acetic acid"", 'AM 966;AM-966', '1228690-19-4', 'AM966', '1228690-19-4']"	490.12955	5.602440000000004	negative	mcebio	pluskal_mce_1D1_N16_id
MTPVBMVUENFFLL-UHFFFAOYSA-N	MTPVBMVUENFFLL	O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O	O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O	RSV604 racemate	['RSV604 racemate', '676128-62-4', 'RSV604 (racemate)', '1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea', 'RSV-604 racemate', 'RSV-604 R enantiomer', 'SCHEMBL641780', 'CHEMBL202626', 'BCB12862', 'BCP19832', 'BCP25029', 'HY-12993A', 'CS-6121', 'MS-26433', 'F85486', '1-(2-Fluoro-phenyl)-3-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea', 'A-60444 (racemate)', 'RSV604 racemate', 'RSV604 (racemate)', '676128-62-4']	388.133554	2.892360000000001	both	mcebio	pluskal_mce_1D1_N16_id
AYCPARAPKDAOEN-LJQANCHMSA-N	AYCPARAPKDAOEN	Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1	Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1	PF-3758309	"['PF-3758309', '898044-15-0', 'PF-03758309', '(S)-N-(2-(dimethylamino)-1-phenylethyl)-6,6-dimethyl-3-((2-methylthieno[3,2-d]pyrimidin-4-yl)amino)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide', 'PF3758309', 'PK459EA5I2', 'N-((1S)-2-(Dimethylamino)-1-phenylethyl)-6,6-dimethyl-3-((2-methylthieno(3,2-d)pyrimidin-4-yl)amino)-4,6-dihydropyrrolo(3,4-C)pyrazole-5(1H)-carboxamide', 'CHEMBL3128043', '898044-15-0 (free base)', 'N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide', '(S)-N-(2-(DIMETHYLAMINO)-1-PHENYLETHYL)-6,6-DIMETHYL-3-((2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)AMINO)-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(1H)-CARBOXAMIDE.', 'PF 3758309', 'US8530652, 114', 'UNII-PK459EA5I2', '7KC', 'n-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1h)-carboxamide', 'example 114 [US8530652]', 'PF-309', 'GTPL8937', 'SCHEMBL1369342', 'CHEBI:93751', 'DTXSID70649389', 'EX-A849', 'BDBM101536', 'BDBM101618', 'BCP08233', 'Pyrrolo[3,4-c]pyrazole-5(1H)-carboxaMide, N-[(1S)-2-(diMethylaMino)-1-phenylethyl]-4,6-dihydro-6,6-diMethyl-3-[(2-Methylthieno[3,2-d]pyriMidin-4-yl)aMino]-', 'YKB04415', 'MFCD18633226', 'NSC781470', 'NSC800847', 's7094', 'AKOS027422746', 'CCG-269617', 'compound 1 [PMID: 24432870]', 'CS-0773', 'DB11775', 'NSC-781470', 'NSC-800847', 'NCGC00345784-01', 'NCGC00345784-03', 'NCGC00345784-05', '(S)-N-(2-(Dimethylamino)-1-phenylethyl)-6,6-dimethyl-3-((2-methylthieno[3,2-d]pyrimidin-4-yl)amino)-', 'AC-33020', 'AS-56208', 'HY-13007', 'NS00072558', 'SW219931-1', 'PF03758309 pound>>PF 03758309', 'J-690385', 'PF 3758309; PF3758309', 'PF-3758309;cas:898044-15-0', 'Q27088331', ""4-tert-Butylcalix[4]arene-O,O',O,O'-tetraacetic acid tetraethyl ester"", '(S)-N-(2-(Dimethylamino)-1-phenylethyl)-6,6-dimethyl-3-((2-methylthieno[3,2-d]pyrimidin-4-yl)amino)-2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxamide', '(S)-N-(2-(Dimethylamino)-1-phenylethyl)-6,6-dimethyl-3-(2-methylthieno[3,2-d]pyrimidin-4-ylamino)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide', '~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide', '1279200-38-2', 'A11930', 'PF-3758309', 'PF-3758309', '898044-15-0']"	490.226329	3.1211400000000022	positive	mcebio	pluskal_mce_1D1_N16_id
SCTZUZTYRMOMKT-UHFFFAOYSA-N	SCTZUZTYRMOMKT	NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1	NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1	Senicapoc	['Senicapoc', '289656-45-7', '2,2-bis(4-fluorophenyl)-2-phenylacetamide', 'ICA-17043', 'Senicapoc (USAN)', 'Senicapoc [USAN]', 'MFCD09027349', 'TS6G201A6Q', 'Benzeneacetamide, 4-fluoro-alpha-(4-fluorophenyl)-alpha-phenyl-', 'PF-05416266', 'C20H15F2NO', 'Bis(4-fluorophenyl)phenylacetamide', 'Senicapoc [USAN:INN]', 'ICA 17043', 'UNII-TS6G201A6Q', '4-Fluoro-alpha-(4-fluorophenyl)-alpha-phenylbenzeneacetamide', 'SENICAPOC [INN]', 'SENICAPOC [MART.]', 'SENICAPOC [WHO-DD]', 'CHEMBL405821', 'GTPL2331', 'SCHEMBL1443805', 'AMY2744', 'DTXSID60276906', 'SCTZUZTYRMOMKT-UHFFFAOYSA-N', 'HMS3741E13', 'BCP14507', 'ICA17043', 'BDBM50371391', 'AKOS007930800', 'CS-0294', 'DB06280', '4-Methyl-1H-pyrrole-2-carboxylic?acid', 'HY-50694', 'MS-20434', 'SY291889', 'FT-0660387', 'NS00069288', '2,2-bis(4-fluorophenyl)-2-phenyl-ethanamide', 'C74487', 'D06640', 'A822267', 'A904983', 'AU-004/43508060', 'Q7450628', '2,2-BIS(4-FLUOROPHENYL)-2-PHENYL-ACETAMIDE', 'ACT06676', 'BBL102413', 'STL556215', 'DB-003217', 'Senicapoc', 'Senicapoc', '289656-45-7']	323.112171	3.620370000000002	positive	mcebio	pluskal_mce_1D1_N16_id
FIADGNVRKBPQEU-UHFFFAOYSA-N	FIADGNVRKBPQEU	CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1	CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1	Pizotifen	['Pizotifen', '15574-96-6', 'PIZOTYLINE', 'Sandomigran', 'Litec', 'Sandomygran', 'BC-105', 'Pizotyline [USAN]', 'Pizotifenum', 'Pizotifene', 'Pizotifeno', 'BC 105', 'Pizotifan', '4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine', 'Pizotifen [INN]', '4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine', 'MFCD00864192', 'Piperidine, 4-(9,10-dihydro-4H-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)-1-methyl-', 'Piperidine, 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methyl-', 'DTXSID6023490', 'CHEBI:50212', '0BY8440V3N', 'Pizotifen (INN)', 'Sanomigran', 'Pizotyline (USAN)', 'NCGC00163169-01', 'Sandomigran (TN)', '4-(9,10-Dihydro-4H-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)-1-methylpiperidine', '1-methyl-4-{6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine', 'DTXCID803490', 'Pizotifene [INN-French]', 'Pizotifenum [INN-Latin]', 'Pizotifeno [INN-Spanish]', 'CAS-15574-96-6', 'EINECS 239-632-9', 'BRN 0753534', 'Pizotylline', 'Sandomigram', 'Sanmigran', 'UNII-0BY8440V3N', 'Pizotifen?', '4-[9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene]-1-methylpiperidine', 'PIZOTYLINE [MI]', 'Biomol-NT_000102', 'GTPL93', 'PIZOTIFEN [MART.]', 'PIZOTIFEN [WHO-DD]', 'Oprea1_684518', 'SCHEMBL44122', 'MLS006011927', 'Pizotyline maleate (Salt/Mix)', 'BPBio1_001391', 'CHEMBL294951', 'Pizotifen, >=98% (HPLC)', 'BDBM82088', 'BCP14794', 'HY-B0115', 'Tox21_112024', 'NSC_27400', 'PDSP1_001602', 'PDSP2_001586', 's5770', 'AKOS005612964', 'Tox21_112024_1', 'CS-1870', 'DB06153', 'SB43212', 'NCGC00163169-02', 'NCGC00163169-03', 'NCGC00163169-05', '1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine', 'AC-11996', 'AS-13328', 'BP164276', 'Pizotyline; 4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine', 'SMR004703517', 'SY053157', 'SBI-0206788.P001', 'CAS_15574-96-6', 'AB00514749', 'FT-0637249', 'FT-0655575', 'NS00007697', 'P2344', 'D05523', 'T71852', 'AB00514749_11', 'AB00514749_12', 'EN300-7361887', 'L000722', 'Q413784', 'W-108016', 'BRD-K75958195-001-01-7', 'BRD-K75958195-037-03-7', 'BRD-K75958195-037-04-5', '4-(9,10-dihydro-1-thiabenzo[f]azulen-4-ylidene)-1-methylpiperidine', '4-Oxo-9,10-dihydro-4H-benzo(4,5) cyclohepto(1,2,b)thiophene', '1-methyl-4-(6-thiatricyclo[8.4.0.0^{3,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine', '1-methyl-4-{6-thiatricyclo[8.4.0.0,3,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine', '1-methyl-4-{6-thiatricyclo[8.4.0.0?,?]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}piperidine', '1-methyl-4-{6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}piperidine', '4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine (C4H6O5)', 'BBL009911', 'STK801341', 'DB-043288', '4-OXO-9,10-DIHYDRO-4H-BENZO(4,5) CYCLOHEPTO(1,2,B) THIOPHENE', '4-(4,5-dihydrobenzo[1,2]cyclohepta[2,4-b]thiophen-10-ylidene)-1-methylpiperidine', 'Pizotyline; BC-105', 'Pizotifen', 'Pizotifen', '15574-96-6']	295.139471	4.155360000000004	positive	mcebio	pluskal_mce_1D1_N16_id
HUPFGZXOMWLGNK-UHFFFAOYSA-N	HUPFGZXOMWLGNK	O=C(O)c1c(O)ccc(-c2c(F)cc(F)cc2)c1	O=C(O)c1c(O)ccc(-c2c(F)cc(F)cc2)c1	diflunisal	"['diflunisal', '22494-42-4', 'Dolobid', 'Dolobis', 'Flovacil', 'Fluniget', 'Fluodonil', 'Adomal', 'Flustar', '5-(2,4-Difluorophenyl)salicylic acid', 'Algobid', 'Citidol', 'Noaldol', 'Reuflos', 'Unisal', '5-(2,4-difluorophenyl)-2-hydroxybenzoic acid', 'Diflunisalum', 'MK-647', 'Diflusinal', 'MK 647', '2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acid', ""2',4'-Difluoro-4-hydroxy-3-biphenylcarboxylic acid"", 'Diflunisalum [INN-Latin]', '5-[2,4-Difluorophenyl]salicylic acid', ""[1,1'-Biphenyl]-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-"", ""2',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid"", 'EINECS 245-034-9', 'UNII-7C546U4DEN', 'MFCD00057834', '5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID', 'NSC-756728', 'BRN 2654431', '7C546U4DEN', ""2',4'-Difluoro-4-hydroxy-(1,1'-biphenyl)-3-carboxylic acid"", ""(1,1'-Biphenyl)-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-"", 'DTXSID5022932', 'CHEBI:39669', ""2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'CHEMBL898', 'MLS000028678', 'DTXCID702932', 'Difludol', ""3-BIPHENYLCARBOXYLIC ACID, 2',4'-DIFLUORO-4-HYDROXY-"", 'NSC 756728', '1286107-99-0', 'Diflunisal [USAN:USP:INN:BAN:JAN]', 'NCGC00016765-01', ""2',4'-Difluoro-4-hydroxy[1,1'-biphenyl]-3-carboxylic acid"", 'Dolisal', 'Dolobil', 'SMR000058723', 'CAS-22494-42-4', 'Diflunisalum (INN-Latin)', 'DIFLUNISAL (MART.)', 'DIFLUNISAL [MART.]', 'DIFLUNISAL (USP-RS)', 'DIFLUNISAL [USP-RS]', 'DIFLUNISAL (EP IMPURITY)', 'DIFLUNISAL [EP IMPURITY]', 'DIFLUNISAL (USP IMPURITY)', 'DIFLUNISAL [USP IMPURITY]', 'DIFLUNISAL (USP MONOGRAPH)', 'DIFLUNISAL [USP MONOGRAPH]', 'Diflunisal (USAN:USP:INN:BAN:JAN)', '1FL', 'Dolobid (TN)', 'MK647', 'SR-01000003165', 'Diflunisal (JAN/USP/INN)', 'Prestwick_168', ""2',4'-difluoro-4-hydroxy-biphenyl-3-carboxylic acid"", 'Spectrum_000962', 'DIFLUNISAL [MI]', 'Opera_ID_803', 'DIFLUNISAL [INN]', 'DIFLUNISAL [JAN]', 'Prestwick0_000039', 'Prestwick1_000039', 'Prestwick2_000039', 'Prestwick3_000039', 'Spectrum2_001012', 'Spectrum3_000392', 'Spectrum4_000513', 'Spectrum5_000901', 'DIFLUNISAL [USAN]', 'DIFLUNISAL [VANDF]', 'SCHEMBL4337', 'DIFLUNISAL [WHO-DD]', 'BSPBio_000137', 'BSPBio_002203', 'KBioGR_001085', 'KBioSS_001442', 'MLS001146895', 'BIDD:GT0063', 'DivK1c_000938', 'SPECTRUM1500245', 'SPBio_001163', 'SPBio_002058', 'Diflunisal, analytical standard', 'BPBio1_000151', 'GTPL7162', 'DIFLUNISAL [ORANGE BOOK]', 'HMS502O20', 'KBio1_000938', 'KBio2_001442', 'KBio2_004010', 'KBio2_006578', 'KBio3_001423', 'N02BA11', 'NINDS_000938', 'HMS1568G19', 'HMS1920G10', 'HMS2090C16', 'HMS2091M20', 'HMS2095G19', 'HMS3259G17', 'HMS3712G19', 'HMS3885H10', 'Pharmakon1600-01500245', 'BCP09905', 'Tox21_110598', 'BDBM50240510', 'CCG-40230', 'NSC756728', 's4609', 'AKOS005762917', 'Tox21_110598_1', 'DB00861', 'KS-1346', 'NC00506', 'IDI1_000938', 'NCGC00016765-02', 'NCGC00016765-03', 'NCGC00016765-04', 'NCGC00016765-05', 'NCGC00016765-06', 'NCGC00016765-08', 'NCGC00016765-09', 'NCGC00022783-03', 'NCGC00022783-04', 'HY-18342', 'SY106650', 'SBI-0051347.P003', 'AB00051969', 'CS-0007468', 'D5875', 'FT-0630487', 'NS00009099', 'C01691', 'D00130', 'AB00051969-12', 'AB00051969_13', 'EN300-3232727', 'A816230', ""2',4'-difluoro-4-hydroxybipheny-3-carboxylic acid"", 'J-014739', 'Q2602750', 'SR-01000003165-2', 'SR-01000003165-3', 'BRD-K22031190-001-05-3', 'BRD-K22031190-001-13-7', '5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid;Diflunisal', 'Diflunisal, European Pharmacopoeia (EP) Reference Standard', ""2',4'-Difluoro-4-hydroxy-(1',1-diphenyl)-3-carboxylic acid"", 'Diflunisal, United States Pharmacopeia (USP) Reference Standard', '2 inverted exclamation mark ,4 inverted exclamation mark -Difluoro-4-hydroxybiphenyl-3-carboxylic Acid', 'DB-045934', 'diflunisal', 'Diflunisal', '22494-42-4']"	250.044151	2.13846	negative	mcebio	pluskal_mce_1D1_N16_id
FZXISNSWEXTPMF-UHFFFAOYSA-N	FZXISNSWEXTPMF	CCNc1nc(NC(C)(C)C)nc(Cl)n1	CCNc1nc(NC(C)(C)C)nc(Cl)n1	Terbuthylazine	"['Terbuthylazine', '5915-41-3', 'Terbutylazine', 'Terbutazine', 'ChlorCaragard', 'Gardoprim', 'TERBUTYLETHYLAZINE', 'Primatol M', ""1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1,1-dimethylethyl)-N'-ethyl-"", 'Tyllanex', 'Gardeprim A 1862', 'Terbuthylazin', 'N2-tert-Butyl-6-chloro-N4-ethyl-1,3,5-triazine-2,4-diamine', 'GS 13529', '2-tert-Butylamino-4-chloro-6-ethylamino-s-triazine', 's-Triazine, 2-(tert-butylamino)-4-chloro-6-(ethylamino)-', 'G 13529', '2-Chloro-4-(Ethylamino)-6-(tert-butylamino)-s-triazine', 'DTXSID4027608', 'CHEBI:30263', '2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine', '2-Chloro-4-tert-butylamino-6-ethylamino-s-triazine', 'M095B391J7', '2-(tert-Butylamino)-4-chloro-6-(ethylamino)-s-triazine', 'Sorgoprim', 'Terbuthylazine 100 microg/mL in Acetone', 'Terbuthylazine 10 microg/mL in Acetonitrile', ""6-Chloro-N-(1,1-dimethylethyl)-N'-ethyl-1,3,5-triazine-2,4-diamine"", 'Terbuthylazine 100 microg/mL in Acetonitrile', '1,3,5-Triazine-2,4-diamine, 6-chloro-N2-(1,1-dimethylethyl)-N4-ethyl-', 'Primatol-M80', 'Turbulethylazin', 'Caswell No. 125B', ""N-tert-butyl-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine"", 'Terbuthylazine, analytical standard', 'tert-Butylazine', ""N-(tert-butyl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine"", 'Turbulethylazin [German]', 'Terbuthylazine [ISO]', 'HSDB 6148', 'Terbuthylazine [ANSI:BSI:ISO]', 'EINECS 227-637-9', 'EPA Pesticide Chemical Code 080814', '?Terbutylazine', 'UNII-M095B391J7', '2-Chloro-4-ethylamino-6-tert-butylamino-s-triazine', '2-tert-Butylamino-4-chloro-6-ethylamino-1,3,5-triazine', '2-tert.Butylamino-4-aethylamino-6-chlor-1,3,5-triazin [German]', 'N2-tert-Butyl-6-chloro-N4-ethyl-1,3,5-triazine-2,4-diyldiamine', 'Oprea1_227521', 'Oprea1_770830', 'SCHEMBL23642', 'TERBUTHYLAZINE [HSDB]', '4-Ethylamino-6-tert-butylamino-2-chloro-S-triazine', 'DTXCID107608', '2-tert.Butylamino-4-aethylamino-6-chlor-1,3,5-triazin', 'CHEMBL1888237', 'FZXISNSWEXTPMF-UHFFFAOYSA-N', 'HY-B1847', 'N2-(tert-Butyl)-N4-ethyl-6-chloro-1,3,5-triazine-2,4-diamine', 'Tox21_300590', 'MFCD00055513', 'AKOS000617905', 'CCG-299675', 'CS-5179', 'NCGC00160618-01', 'NCGC00160618-02', 'NCGC00160618-03', 'NCGC00254413-01', 'AS-15126', 'GS-13529', 'CAS-5915-41-3', 'FT-0603683', 'NS00000258', 'C18810', 'EN300-205349', 'A832186', 'Q411435', 'SR-01000317111', 'Terbuthylazine, PESTANAL(R), analytical standard', 'SR-01000317111-1', '2-t-Butylamino-4-chloro-6-ethylamino-1,3,5-triazine', 'Z1431019580', 'Terbuthylazine, certified reference material, TraceCERT(R)', ""N-tert-Butyl-6-chloro-N'-ethyl-[1,3,5]triazin-2,4-diamin"", ""N-tert-Butyl-6-chloro-N'-ethyl-[1,3,5]triazin-2,4-diamine"", 's-Triazine, 2-chloro-4-ethylamino-6-(1,1-dimethylethyl)amino', '2-CHLORO-4-ETHYLAMINO-6-TERT-BUTYLAMINO-1,3,5-TRIAZINE', 'N2-tert-butyl-6-chloranyl-N4-ethyl-1,3,5-triazine-2,4-diamine', '6-CHLORO-2-TERT-BUTYLAMINO-4-(ETHYLAMINO)-(1,3,5)-TRIAZINE', 'N(SUP 2)-TERT-BUTYL-6-CHLORO-N(SUP 4)-ETHYL-1,3,5-TRIAZINE-2,4-DIAMINE', 'N2-(tert-Butyl)-6-chloro-N4-ethyl-1,3,5-triazine-2,4-diamine', 'Terbuthylazine', 'Terbuthylazine', '5915-41-3']"	229.109423	1.4059799999999991	positive	mcebio	pluskal_mce_1D1_N16_id
ACFIXJIJDZMPPO-NNYOXOHSSA-N	ACFIXJIJDZMPPO	NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)C=CC1	NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1	NADPH	"['NADPH', '53-57-6', 'TPNH', 'Dihydronicotinamide-adenine dinucleotide phosphate', 'beta-NADPH', '2646-71-1', 'CHEBI:16474', 'Reduced Nicotinamide Adenine Dinucleotide Phosphate', 'Reduced triphosphopyridine nucleotide', '381Q4X082D', 'Dihydrocodehydrogenase II', 'dihydronicotinamide adenine dinucleotide phosphate', 'reduced nicotinamide-adenine dinucleotide phosphate', '[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate', 'Nicotinamide-adenine dinucleotide phosphate, reduced', 'NADPH2', ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", 'dihydronicotinamide adenine dinucleotide-P', 'nadph hydride', 'UNII-381Q4X082D', 'NADP-reduced', 'EINECS 200-177-6', 'reduced Coenzyme II', 'reduced Cozymase II', 'b-NADPH', 'reduced Codehydrase II', 'beta-NADPH Tetrasodium', 'NADP REDUCED FOM', '.BETA.-NADPH', 'bmse000055', 'SCHEMBL2041', 'COENZYME II, REDUCED', 'CHEMBL407009', 'NADP REDUCED FORM [MI]', 'REDUCED CODEHYDROGENASE II', 'ACFIXJIJDZMPPO-NNYOXOHSSA-N', 'DTXSID001018921', 'Triphosphopyridine nucleotide reduced', 'DB02338', 'dihydrotriphosphopyridine nucleotide reduced', 'Nicotinamide-adenine-dinucleotide-phosphorate', 'NS00015230', 'b-Nicotinamide-adenine-dinucleotide-phosphorate', 'C00005', 'beta-Nicotinamide-adenine-dinucleotide-phosphorate', 'Nicotinamide-adenine-dinucleotide-phosphoric acid', 'reducednicotinamide-adenine dinucleotide phosphate', 'b-Nicotinamide-adenine-dinucleotide-phosphoric acid', 'Nicotinamide adenine dinucleotide phosphate - reduced', 'beta-Nicotinamide-adenine-dinucleotide-phosphoric acid', 'Q26841327', '.BETA.-NICOTINAMIDE-ADENINE-DINUCLEOTIDE-PHOSPHORIC ACID', '[(2R,3R,4R,5R)-2-(6-Aminopurin-9-yl)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid', ""2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate) Adenosine 5'-ester with 1,4-dihydro-1-b-D-ribofuranosylnicotinamide"", ""2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate) Adenosine 5'-ester with 1,4-dihydro-1-beta-delta-ribofuranosylnicotinamide"", ""2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}"", ""Adenosine 5'-(trihydrogen diphosphate) 2'-(dihydrogen phosphate) P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen diphosphate) 2'-(dihydrogen phosphate) P'-5'-ester with 1,4-dihydro-1-beta-delta-ribofuranosyl-3-pyridinecarboxamide"", ""ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), 2'-(DIHYDROGEN PHOSPHATE), P'->5'-ESTER WITH 1,4-DIHYDRO-1-.BETA.-D-RIBOFURANOSYL-3-PYRIDINECARBOXAMIDE"", ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'->5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'.fwdarw.5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogenphosphate), P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", '100929-71-3', 'NADPH (tetracyclohexanamine)', 'NADPH tetracyclohexanamine', 'Beta-Nadph Tetra(Cyclohexylammonium) Salt', '[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;cyclohexanamine', 'NADPHtetracyclohexanamine', 'HY-F0003A', 'DTXSID20746711', 'CS-4997', 'beta-Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt', 'beta-NADPH tetra (cyclohexylammonium) salt', 'F77994', 'A925393', 'J-000266', 'B-NICOTINAMIDE ADENINE DINUCLEOTIDE*PHOS PHATE REDUC', 'beta -Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt', 'beta-Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt, >=95%', 'NADPH', 'NADPH (tetracyclohexanamine)', '100929-71-3']"	745.091102	-3.3784299999999963	missing	mcebio	pluskal_mce_1D1_N16_id
OAHRXWZJURTMHG-ACIWFXKJSA-N	OAHRXWZJURTMHG	O=C(O)C=Cc1c(C(=Cc2cc(O)c(O)cc2)C(=O)O)c(O)c(O)cc1	O=C(O)/C=C/c1c(/C(=C\c2cc(O)c(O)cc2)C(=O)O)c(O)c(O)cc1	SMND-309	['SMND-309', '1065559-56-9', '(E)-2-[6-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid', 'CS-0559', 'DTXSID50669469', 'AKOS030526235', 'HY-13056', 'MS-25622', '(E)-2-(6-((E)-2-carboxyvinyl)-2,3-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)acrylic acid', 'SMND-309', 'SMND-309', '1065559-56-9']	358.068867	0.2182300000000001	negative	mcebio	pluskal_mce_1D1_N17_id
CSMVOZKEWSOFER-UHFFFAOYSA-N	CSMVOZKEWSOFER	CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2	CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2	Cebranopadol	"['Cebranopadol', '863513-91-1', 'GRT6005', 'GRT-6005', '863513-93-3', 'Cebranopadol ((1alpha,4alpha)stereoisomer)', 'GRT 6005', 'Cebranopadol(GRT-6005)', '7GDW9S3GN3', '863513-91-1 (free base)', ""(1r,4r)-6'-Fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indol]-4-amine"", ""Spiro(cyclohexane-1,1'(3'h)-pyrano(3,4-b)indol)-4-amine, 6'-fluoro-4',9'-dihydro-n,N-dimethyl-4-phenyl-, trans-"", ""trans-6'-Fluoro-n,N-dimethyl-4-phenyl-4',9''-dihydro-3'h-spiro(cyclohexane-1,1'-pyrano(3,4-b)indol)-4-amine"", ""6-fluoro-N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine"", 'Cebranopadol [INN]', 'GRT6005 (1alpha,4alpha)stereoisomer', 'Cebranopadol [USAN:INN]', 'UNII-7GDW9S3GN3', 'Cebranopadol (USAN/INN)', 'CEBRANOPADOL [USAN]', 'SCHEMBL154336', 'SCHEMBL566256', 'GTPL8866', 'CHEMBL2364605', 'CHEMBL3545616', 'CHEMBL3962932', 'SCHEMBL10035739', 'SCHEMBL14183935', 'SCHEMBL19336241', 'BDBM177926', 'DTXSID001031965', 'BCP09612', 'EX-A1095', 'BDBM50101095', 'BDBM50101112', 'BDBM50533342', '(1ALPHA,4ALPHA)-CEBRANOPADOL', 'AKOS025290738', 'AKOS032953927', 'CS-1323', 'DB12830', 'SB16531', 'Cebranopadol ((1|A,4|A)stereoisomer)', 'Cebranopadol ((1??,4??)stereoisomer)', 'NCGC00378895-01', 'NCGC00378895-02', ""6-Fluoro-N,N-dimethyl-1'-phenyl-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine"", 'AC-36077', 'AS-35183', 'HY-15536', 'MS-26183', 'FT-0774945', 'NS00069647', 'D10436', 'F85492', 'US9120797, 24', 'US9120797, 25', 'Q19596315', ""(1r,4r)-6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine"", 'Cebranopadol ((1α,4α)stereoisomer)', 'GRT6005 (1α,4α)stereoisomer', 'Cebranopadol', 'Cebranopadol ((1α,4α)stereoisomer)', '863513-93-3']"	378.210742	4.513550000000004	positive	mcebio	pluskal_mce_1D1_N17_id
KZOLQEUQAFTQFM-UHFFFAOYSA-N	KZOLQEUQAFTQFM	Cc1cc2c(cc1)nc(CN(CCN(Cc1nc3c(cc(C)cc3)[nH]1)Cc1nc3c(cc(C)cc3)[nH]1)Cc1nc3c(cc(C)cc3)[nH]1)[nH]2	Cc1cc2c(cc1)nc(CN(CCN(Cc1nc3c(cc(C)cc3)[nH]1)Cc1nc3c(cc(C)cc3)[nH]1)Cc1nc3c(cc(C)cc3)[nH]1)[nH]2	NSC348884	"['NSC348884', '81624-55-7', 'NSC 348884', ""N,N,N',N'-tetrakis[(6-methyl-1H-benzimidazol-2-yl)methyl]ethane-1,2-diamine"", 'NSC-348884', 'NSC348884 hydrate', 'N1,N1,N2,N2-Tetrakis((6-methyl-1H-benzo[d]imidazol-2-yl)methyl)ethane-1,2-diamine', 'CHEMBL4584341', 'SCHEMBL12126212', 'DTXSID90319638', 'BCP09001', 'EX-A2342', 's8149', 'AKOS027439888', 'BCP9000996', 'CCG-270304', 'CS-5564', 'LP01178', 'SDCCGSBI-0633803.P001', 'AC-32976', 'BS-17560', 'HY-13915', 'C76613', ""N,N',N'-tetrakis[(6-methyl-1H-benzimidazol-2-yl)methyl]ethane-1,2-diamine"", ""N,N,N',N'-Tetrakis-(5-methyl-1H-benzoimidazol-2-ylmethyl)-ethane-1,2-diamine"", '(2-{bis[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)bis[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine', ""N,N,N',N' - tetrakis[(6 - methyl - 1H - benzimidazol - 2 - yl)methyl]ethane - 1,2 - diamine"", 'NSC 348884?', 'NSC348884', 'NSC348884', '81624-55-7']"	636.343741	4.978720000000003	negative	mcebio	pluskal_mce_1D1_N17_id
SXWMIXPJPNCXQQ-UHFFFAOYSA-N	SXWMIXPJPNCXQQ	CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1	CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1	G-749	['G-749', '1457983-28-6', 'denfivontinib', 'G749', '8-Bromo-2-((1-methylpiperidin-4-yl)amino)-4-((4-phenoxyphenyl)amino)pyrido[4,3-D]pyrimidin-5(6H)-one', '8-bromo-2-[(1-methylpiperidin-4-yl)amino]-4-(4-phenoxyanilino)-6H-pyrido[4,3-d]pyrimidin-5-one', 'B06W426B66', 'Pyrido[4,3-d]pyrimidin-5(6H)-one, 8-bromo-2-[(1-methyl-4-piperidinyl)amino]-4-[(4-phenoxyphenyl)amino]-', '8-Bromo-2-[(1-methyl-4-piperidinyl)amino]-4-[(4-phenoxyphenyl)amino]pyrido[4,3-d]pyrimidin-5(6H)-one', 'Denfivontinib [INN]', 'GTPL8108', 'CHEMBL4544478', 'SCHEMBL15265027', 'UNII-B06W426B66', 'BCP11201', 'EX-A1074', 'MFCD28167815', 's7545', 'AKOS026750566', 'CCG-269863', 'CS-3343', 'NCGC00386412-04', 'AC-33000', 'BS-15433', 'HY-12333', 'FT-0700207', 'G 749', 'A899265', 'J-690186', 'Q27077763', '38-bromo-11-methyl-6-oxa-2,4-diaza-3(2,4)-pyrido[4,3-d]pyrimidina-1(4)-piperidina-5(1,4),7(1)-dibenzenaheptaphan-35(36H)-one', '8-bromo-2-[(1-methylpiperidin-4-yl)amino]-4-[(4-phenoxyphenyl)amino]-5H,6H-pyrido[4,3-d]pyrimidin-5-one', 'DA-33613', 'G 749;G749', 'A14214', 'G-749', 'G-749', '1457983-28-6']	520.122236	3.527420000000002	both	mcebio	pluskal_mce_1D1_N17_id
XKPJTOHUPQWSOJ-HSZRJFAPSA-N	XKPJTOHUPQWSOJ	CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)C2CCNC2)cc1	CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1	947303-87-9	['947303-87-9', 'PF-429242', '(R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamide', 'PF 429242', '49WB3OA7VN', 'CHEMBL233611', '(-)-PF-429242', 'PF429242', 'Benzamide, 4-((diethylamino)methyl)-N-(2-(2-methoxyphenyl)ethyl)-N-(3R)-3-pyrrolidinyl-', 'PF-429242 dihydrochloride', 'UNII-49WB3OA7VN', '4-[(Diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-(3R)-3-pyrrolidinylbenzamide', 'SCHEMBL2742702', 'DTXSID00635376', 'EX-A1409', 'BDBM50216181', 's6418', 'AKOS015998619', '(R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benz amide', 'NCGC00387092-01', 'NCGC00387092-02', 'NCGC00387092-03', 'HY-13447', 'CS-0006904', 'J-502224', 'Q27259314', '(R)-N-(2-methoxyphenethyl)-4-((diethylamino)methyl)-N-(pyrrolidin-3-yl)benzamide', '4-(diethylaminomethyl)-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide', '4-[(Diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide', '2248666-66-0', 'PF429242 (dihydrochloride)', 'PF429242 dihydrochloride', '4-(diethylaminomethyl)-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide;dihydrochloride', '(R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamide dihydrochloride', '4-[(diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-(3R)-3-pyrrolidinyl-benzamide,dihydrochloride', 'PF 429242 dihydrochloride', 'CHEMBL4568514', 'EX-A3396', 'YPD66666', 'HY-13447A', 'AKOS024457575', 'CS-6890', 'MS-28968', '(R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamidedihydrochloride', '4-[(Diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-(3R)-3-pyrrolidinylbenzamide dihydrochloride', '947303-87-9', 'PF429242 (dihydrochloride)', '2248666-66-0']	409.272927	2.9572600000000007	positive	mcebio	pluskal_mce_1D1_N17_id
HUXYBQXJVXOMKX-UHFFFAOYSA-N	HUXYBQXJVXOMKX	CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C	CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C	PHA-793887	['PHA-793887', '718630-59-2', '3-Methyl-N-[1,4,5,6-tetrahydro-6,6-dimethyl-5-[(1-methyl-4-piperidinyl)carbonyl]pyrrolo[3,4-c]pyrazol-3-yl]butanamide', 'N-(6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-methylbutanamide', 'PHA 793887', 'MKS45S912B', 'CHEMBL1230607', '718630-59-2 (free base)', 'N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamide', 'Butanamide, 3-methyl-N-(1,4,5,6-tetrahydro-6,6-dimethyl-5-((1-methyl-4-piperidinyl)carbonyl)pyrrolo(3,4-C)pyrazol-3-yl)-', 'N-(6,6-Dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4,5,6-tetrahydropyrrolo(3,4-C)pyrazol-3-yl)-3-methylbutanamide', 'N-{6,6-Dimethyl-5-[(1-methylpiperidin-4-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}-3-methylbutanamide', 'UNII-MKS45S912B', 'C19H31N5O2', 'PHA793887', 'MLS006010173', 'SCHEMBL5110328', 'CHEBI:91371', 'DTXSID50222134', 'BCPP000110', 'HMS3265M13', 'HMS3265M14', 'HMS3265N13', 'HMS3265N14', 'HMS3654B16', 'BCP02036', 'EX-A2134', 'BDBM50378657', 'NSC800851', 'AKOS015995002', 'CCG-264898', 'DB12686', 'NSC-800851', 'SB19463', 'NCGC00263168-01', 'NCGC00263168-04', 'NCGC00263168-06', 'AC-32848', 'AS-19371', 'HY-11001', 'N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1H,4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamide', 'SMR004701281', 'FT-0660374', 'NS00072623', 'S1487', 'SW220252-1', 'C76289', 'J-512917', 'BRD-K64800655-001-01-7', 'Q27163237', 'DB-074487', 'J3.661.625C', 'PHA-793887', 'PHA-793887', '718630-59-2']	361.247775	1.82337	both	mcebio	pluskal_mce_1D1_N17_id
ZTFBIUXIQYRUNT-MDWZMJQESA-N	ZTFBIUXIQYRUNT	FC(F)(F)c1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1	FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1	Mubritinib	['Mubritinib', '366017-09-6', 'Mubritinib (TAK 165)', 'TAK 165', 'TAK-165', 'TAK165', '(E)-4-((4-(4-(1H-1,2,3-triazol-1-yl)butyl)phenoxy)methyl)-2-(4-(trifluoromethyl)styryl)oxazole', 'V734AZP9BR', '1-(4-(4-((2-((1E)-2-(4-(Trifluoromethyl)phenyl)ethenyl)-4-oxazolyl)methoxy)phenyl)butyl)-1H-1,2,3-triazole', '4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole', '1-(4-(4-((2-((E)-2-(4-(Trifluoromethyl)phenyl)ethenyl)oxazol-4-yl)methoxy)phenyl)butyl)-1H-1,2,3-triazole', '1H-1,2,3-triazole, 1-(4-(4-((2-((1E)-2-(4-(trifluoromethyl)phenyl)ethenyl)-4-oxazolyl)methoxy)phenyl)butyl)-', 'Mubritinib [USAN]', 'Mubritinib (USAN/INN)', 'Mubritinib [USAN:INN]', 'UNII-V734AZP9BR', '(E)-4-[[4-[4-(1H-1,2,3-Triazol-1-yl)butyl]phenoxy]methyl]-2-[4-(trifluoromethyl)styryl]oxazole', '1-(4-{4-[(2-{(E)-2-[4-(trifluoromethyl)phenyl]ethenyl}-1,3-oxazol-4-yl)methoxy]phenyl}butyl)-1H-1,2,3-triazole', '1-[4-[4-[[2-[(1E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-oxazolyl]methoxy]phenyl]butyl]-1H-1,2,3-triazole', '1-[4-[4-[[2-[(E)-2-[4-(Trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1H-1,2,3-triazole', '1-[4-[4-[[2-[(E)-2-[4-(Trifluoromethyl)phenyl]ethenyl]oxazol-4-yl]methoxy]phenyl]butyl]-1H-1,2,3-triazole', 'Mubritinib;TAK-165', 'Mubritinib; TAK-165', 'MUBRITINIB [INN]', 'SCHEMBL94943', 'MUBRITINIB, FREE BASE', 'MLS006010161', 'GTPL6011', 'CHEMBL1614707', 'Mubritinib, >=98% (HPLC)', 'DTXSID501026014', 'HMS3414A21', 'HMS3678A21', 'BCP02837', 'EX-A2107', 'BDBM50593765', 'MFCD09954135', 'NSC800802', 's2216', 'AKOS015918001', 'AC-5248', 'BCP9000012', 'CCG-269433', 'CS-3954', 'DB12682', 'NSC-800802', 'NCGC00346582-08', 'AS-16256', 'HY-13501', 'LS-15096', 'SMR004458708', 'M3058', 'NS00070519', 'SW219659-1', 'D04025', 'A823310', 'Q6930896', '(E)-4-((4-(4-(1H-1,2,3-triazol-1-yl)butyl)phenyl1H-1,2,3-triazol-1-yl)butyl)phenoxy)methyl)-2-(4-(trifluoromethyl)styryl)oxazole', '[4-[4-[[2-[(E)-2-[4-(Trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1H-1,2,3-triazole', '1-[4-[4-[[2-[(E)-2-(4-trifluoromethylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-butyl]-1H-1,2,3-triazole', '1-[4-[4-[[2-[(E)-2-(4-trifluoromethylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1H-1,2,3-triazole', '1-[4-[4-[[2-[(E)-2-[-4-(trifiuoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1H-1,2,3-triazole', '1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole', 'Mubritinib - TAK 165', 'Mubritinib', 'Mubritinib', '366017-09-6']	468.177311	5.321240000000005	positive	mcebio	pluskal_mce_1D1_N17_id
VFUXSYAXEKYYMB-UHFFFAOYSA-N	VFUXSYAXEKYYMB	CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O	CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O	KW-2478	['KW-2478', '819812-04-9', 'KW-2478 free base', '2-(2-ethyl-3,5-dihydroxy-6-(3-methoxy-4-(2-morpholinoethoxy)benzoyl)phenyl)-N,N-bis(2-methoxyethyl)acetamide', 'KW 2478', 'KW2478', 'QY50S617NM', '2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide', '819812-04-9 (free base)', '2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide', 'UNII-QY50S617NM', '2-{2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-(2-morpholinoethoxy)benzoyl]phenyl}-N,N-bis(2-methoxyethyl)acetamide', 'MLS006011084', 'SCHEMBL2860089', 'CHEMBL4300557', 'DTXSID80231491', 'EX-A035', 'VFUXSYAXEKYYMB-UHFFFAOYSA-N', 'BCPP000191', 'HMS3656H13', 'BCP02906', 'MFCD21609267', 's2685', 'AKOS027282671', 'BCP9000825', 'CCG-270109', 'SB16644', 'NCGC00346685-01', 'AC-35925', 'BS-18163', 'HY-13468', 'SMR004702872', 'BCP0726000279', 'CS-0007047', 'FT-0755345', 'SW219606-1', 'J-509317', 'Q27287560', '2-{2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-(2-morpholinoethoxy)benzoyl]phenyl}-N,N-bis(2-methoxyethyl)-acetamide', 'benzeneacetamide, 2-ethyl-3,5-dihydroxy-n,n-bis(2-methoxyethyl)-6-[3-methoxy-4-[2-(4-morpholinyl)ethoxy]benzoyl]-', 'ET3', 'DA-33445', 'KW-2478', 'KW-2478', '819812-04-9']	574.289031	0.2062200000000048	both	mcebio	pluskal_mce_1D1_N17_id
SARYOFMRLSHZFE-ZHACJKMWSA-N	SARYOFMRLSHZFE	Cc1cc(NC=CC(=O)c2ccccc2)c(C)cc1	Cc1cc(N/C=C/C(=O)c2ccccc2)c(C)cc1	433249-94-6	['433249-94-6', 'TRAF-STOP inhibitor 6877002', 'CD40-TRAF6 inhibitor', '3-[(2,5-Dimethylphenyl)amino]-1-phenyl-2-propen-1-one', '3-((2,5-Dimethylphenyl)amino)-1-phenylprop-2-en-1-one', '(E)-3-((2,5-dimethylphenyl)amino)-1-phenylprop-2-en-1-one', '(2E)-3-[(2,5-DIMETHYLPHENYL)AMINO]-1-PHENYLPROP-2-EN-1-ONE', 'Compound 6877002', '(E)-3-(2,5-dimethylanilino)-1-phenylprop-2-en-1-one', 'SCHEMBL15614836', 'TRAF-?STOP inhibitor 6877002', 'AKOS027470222', 'AKOS040742773', 'MS-23555', 'HY-110247', 'CS-0033112', 'F6176-1973', '433249-94-6', 'TRAF-STOP inhibitor 6877002', '433249-94-6']	251.131014	3.5672000000000024	positive	mcebio	pluskal_mce_1D1_N17_id
RVJIQAYFTOPTKK-UHFFFAOYSA-N	RVJIQAYFTOPTKK	CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2	CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2	Debio 0932	['Debio 0932', '1061318-81-7', 'CUDC-305', 'DEBIO-0932', 'Debio-0932 (CUDC305)', 'Cudc305 (hsp90 inhibitor)', 'Hsp90 inhibitor debio 0932', '0V278OKN9G', '2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine', 'CHEMBL2419346', 'Debio 0932 ,CUDC-305', '1H-Imidazo[4,5-c]pyridine-1-ethanamine, 4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]thio]-N-(2,2-dimethylpropyl)-', 'CUDC 305', 'RVJIQAYFTOPTKK-UHFFFAOYSA-N', '1H-IMIDAZO(4,5-C)PYRIDINE-1-ETHANAMINE, 4-AMINO-2-((6-(DIMETHYLAMINO)-1,3-BENZODIOXOL-5-YL)THIO)-N-(2,2-DIMETHYLPROPYL)-', '2-((6-(DIMETHYLAMINO)BENZO(D)(1,3)DIOXOL-5-YL)THIO)-1-(2-(NEOPENTYLAMINO)ETHYL)-1H-IMIDAZO(4,5-C)PYRIDIN-4-AMINE', '2-((6-(dimethylamino)benzo[d][1,3]dioxol-5-yl)thio)-1-(2-(neopentylamino)ethyl)-1H-imidazo[4,5-c]pyridin-4-amine', 'UNII-0V278OKN9G', 'SCHEMBL2995626', 'CUDC-305,Debio 0932', 'DTXSID10657665', 'CUDC-305, Debio 0932', 'BCP27980', 'EX-A1555', 'BDBM50439622', 'NSC761194', 'CUDC-305(DEBIO 0932)', 'AKOS032944948', 'CS-5630', 'CUDC-305(DEBIO 0932)?', 'NSC-761194', 'SB17222', 'NCGC00387824-03', 'AC-35511', 'AS-17028', 'HY-13469', 'F85396', 'Debio0932; Debio-0932; CUDC305; CUDC-305; CUDC 305', '2-(6-(Dimethylamino)benoz[d][1,3]dioxol-5-yl-thio)-1-(2-neopentylamino)ethyl)-1H-imidazo[4,5-c]pyridin-4-amine', '2-(6-(Dimethylamino)benzo[d][1,3]dioxol-5-ylthio)-1-(2-(neopentylamino) ethyl)-1H-imidazo[4,5-c]pyridin-4-amine', '2-(6-(dimethylamino)benzo[d][1,3]dioxol-5-ylthio)-1-(2-(neopentylamino)ethyl)-1h-imidazo[4,5-c]pyridin-4-amine', '2-{[6-(Dimethylamino)-2H-1,3-benzodioxol-5-yl]sulfanyl}-1-{2-[(2,2-dimethylpropyl)amino]ethyl}-1H-imidazo[4,5-c]pyridin-4-amine', 'EOR', 'Debio 0932', 'Debio 0932', '1061318-81-7']	442.215095	1.2646200000000003	positive	mcebio	pluskal_mce_1D1_N17_id
KVCSJPATKXABRQ-UHFFFAOYSA-N	KVCSJPATKXABRQ	CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1	CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1	Piboserod	['Piboserod', '152811-62-6', 'SB-207266', 'N-((1-butylpiperidin-4-yl)methyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide', 'N-[(1-butylpiperidin-4-yl)methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide', 'SB207256', '4UQ3S81B25', 'SB 207266', 'PIBOSEROD,2H-(1,3)OXAZINO(3,2-A)INDOLE-10-CARBOXAMIDE, N-((1-BUTYL-4-PIPERIDINYL)METHYL)-3,4-DIHYDRO-', 'N-[(1-butyl-4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]-oxazino[3,2-a]indole-10-carboxamide', 'Piboserod [INN]', 'Piboserod [INN:BAN]', 'Serotonin 5-HT4 Receptor Antagonists', 'UNII-4UQ3S81B25', 'PIBOSEROD [MI]', 'PIBOSEROD [WHO-DD]', 'GTPL225', 'SCHEMBL467339', 'CHEMBL356359', 'BDBM85026', 'DTXSID60165129', 'KVCSJPATKXABRQ-UHFFFAOYSA-N', 'BCP15982', 'EX-A1189', 'MFCD00923681', 'PDSP1_001702', 'PDSP2_001685', 'AKOS015909931', 'DB04873', 'FD10684', 'SB 207266-A', 'NCGC00250378-01', 'AC-36094', 'AS-82492', 'BP166459', 'HY-15574', 'SB 207256', 'FT-0722955', 'NS00068599', 'Q75884', 'SB-207266, >=98% (HPLC)', 'L000973', 'N-(1-Butylpiperidine-4-ylmethyl)-1,2-(trimethyleneoxy)-1H-indole-3-carboxamide', '2H-(1,3)OXAZINO(3,2-A)INDOLE-10-CARBOXAMIDE, N-((1-BUTYL-4-PIPERIDINYL)METHYL)-3,4-DIHYDRO-', 'N-((1-Butyl-4-piperidyl)-methyl)-3,4-dihydro-2H-(1,3)oxazino(3,2-a)indole-10-carboxamide', 'N-((1-BUTYL-4-PIPERIDYL)METHYL)-3,4-DIHYDRO-2H-(1,3)OXAZINO(3,2-A)INDOLE-10-CARBOXAMIDE', 'N-[(1-Butyl-4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]-oxazino[3,2-alpha]indole-10-carboxamide', 'N-[(1-Butyl4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]-oxazino[3,2-a]indole-10-carboxamide', 'N-[(1-BUTYLPIPERIDIN-4-YL)METHYL]-2H,3H,4H-[1,3]OXAZINO[3,2-A]INDOLE-10-CARBOXAMIDE', 'SB207266(Piboserod)', 'Piboserod', 'Piboserod', '152811-62-6']	369.241627	2.720160000000001	positive	mcebio	pluskal_mce_1D1_N18_id
SEJLPXCPMNSRAM-GOSISDBHSA-N	SEJLPXCPMNSRAM	CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Tirabrutinib	['Tirabrutinib', 'ONO-4059', '1351636-18-4', 'GS-4059', 'ONO-4059(Free base)', 'Tirabrutinib [INN]', 'Tirabrutinib free base', 'LXG44NDL2T', 'Btk Kinase inhibitor', 'UNII-LXG44NDL2T', 'ONO4059', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', '1351636-18-4 (free base)', 'Velexbru', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one', '6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one', '6-Amino-9-((3R)-1-(2-butynoyl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', '8H-Purin-8-one,6-amino-7,9-dihydro-9-((3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)', 'TIRABRUTINIB [USAN]', 'ONO-4059(Tirabrutinib)', 'TIRABRUTINIB [WHO-DD]', 'GTPL9265', 'CHEMBL4071161', 'SCHEMBL14798454', 'BDBM194087', '6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-8,9-dihydro-7H-purin-8-one', 'EX-A2358', 'GS4059', 'NSC797933', 'NSC800995', 'AKOS030526437', 'CS-5676', 'DB15227', 'NSC-797933', 'NSC-800995', 'ONO-4059; Tirabrutinib; GS-4059', '6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', 'AC-33638', 'AS-57314', 'HY-15771', 'ONO-4059 (GS-4059)', 'N13299', 'US9199997, 9', 'Q27283239', '8H-Purin-8-one, 6-amino-7,9-dihydro-9-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]-7-(4-phenoxyphenyl)-', '6-Amino-9-[(3R)-1-(2-butynoyl)pyrrolidine-3-yl]-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purine-8-one', 'ONO-4059; GS-4059', 'Tirabrutinib', 'Tirabrutinib', '1351636-18-4']	454.175339	1.7294299999999998	positive	mcebio	pluskal_mce_1D1_N18_id
UYZFAUAYFLEHRC-LURJTMIESA-N	UYZFAUAYFLEHRC	CC(N)=NCCCC(N)C(=O)O	CC(N)=NCCC[C@H](N)C(=O)O	L-NIO	['L-NIO', '36889-13-1', 'N5-(1-Iminoethyl)-L-ornithine', 'N(G)-Iminoethylornithine', 'n5-iminoethyl-l-ornithine', '(2S)-2-amino-5-(1-aminoethylideneamino)pentanoic acid', 'L-NIO HCl', 'L-NIO DIHYDROCHLORIDE', 'L-Ornithine, N5-(1-iminoethyl)-', 'XQ6P9GL3YT', 'CHEMBL11471', '5-[(1-Iminoethyl)amino]-2-aminopentanoic acid', 'ILO', 'L-N5-(1-Iminoethyl)ornithine hydrochloride', 'Tocris-0546', 'H-L-Nio-OH', 'UNII-XQ6P9GL3YT', 'Lopac-I-8768', 'Lopac0_000683', 'L-N5-(1-Iminoethyl)ornithine', 'SCHEMBL1569333', 'l-n5-(1-iminoethyl)-ornithine', 'Ndelta-(Iminoethyl)-L-ornithine', 'L-NIO, 12', 'DTXSID50958082', 'CHEBI:192723', 'UYZFAUAYFLEHRC-LURJTMIESA-N', 'BDBM152697', 'BDBM50072297', 'HSCI1_000259', '(S)-5-Acetimidoylamino-2-amino-pent', 'CCG-204768', 'DB03305', 'HY-100986B', 'N~5~-[(1E)-ethanimidoyl]-L-ornithine', 'NCGC00015568-01', 'NCGC00024644-01', 'CS-0067750', 'NS00068762', '(S)-5-Acetimidoylamino-2-amino-pentanoic acid', '5-Acetimidoylamino-2-(S)-amino-pentanoic acid', '(S)-5-Acetimidamido-2-aminopentanoic acid (4, L-NIO)', '(2S)-2-amino-5-[(1-aminoethylidene)amino]pentanoic acid', '159190-44-0', 'L-NIO (dihydrochloride)', 'N5-(1-Iminoethyl)-L-ornithine dihydrochloride', 'N5-(1-Iminoethyl)-L-ornithineDihydrochloride', '(2S)-2-amino-5-(1-aminoethylideneamino)pentanoic acid;dihydrochloride', 'L-NIO2HCl', 'L-NIO (hydrochloride)', 'L-NIO 2HCl', 'SCHEMBL676367', 'AKOS024458558', 'MS-23478', 'HY-100986', 'CS-0020666', 'N5-(1-iminoethyl)-L-ornithine, dihydrochloride', 'SR-01000597949', 'SR-01000597949-1', 'L-NIO', 'L-NIO (dihydrochloride)', '159190-44-0']	173.116427	-0.4443999999999997	both	mcebio	pluskal_mce_1D1_N18_id
ODGXXYXJORZPHE-ZIAGYGMSSA-N	ODGXXYXJORZPHE	NCc1cc(C(F)(F)F)nc(Oc2cccc(C(=O)N3CC(O)C(F)C3)c2)c1	NCc1cc(C(F)(F)F)nc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1	PAT-1251	['PAT-1251', 'Lenumlostat', '2007885-39-2', 'UNII-Y3HMF6G24B', '[3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone', 'Y3HMF6G24B', '2098884-52-5', 'rel-(3-((4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)((3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl)methanone', 'Methanone, (3-((4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)((3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl)-', 'Methanone, [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl][(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]-', 'lenumlostat [INN]', 'CHEMBL4116649', 'SCHEMBL18072268', 'ODGXXYXJORZPHE-ZIAGYGMSSA-N', 'US10774069, Compound 1', 'BDBM461421', 'GLXC-26901', '(3R,4R)-1-(3-{[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy}benzoyl)-4-fluoropyrrolidin-3-ol', 'EX-A2634', 'AKOS040733975', 'MS-26763', 'HY-107422', 'HY-152855', 'CS-0028450', 'CS-0641172', '(3-((4-(Aminomethyl)-6-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)((3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl)methanone', '(3-{[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2- yl]oxy}phenyl)[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone', '(3-{[4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone', 'J3.653.610A', '(3-{[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2- yl]oxy}phenyl)[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1- yl]methanone', '[3-[[4-(Aminomethyl)-6-(trifluoromethyl)-2-pyridyl]oxy]phenyl][(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]methanone', 'PAT-1251', 'PAT-1251', '2007885-39-2']	399.120604	1.41725	both	mcebio	pluskal_mce_1D1_N18_id
MSHZHSPISPJWHW-PVDLLORBSA-N	MSHZHSPISPJWHW	COC1C(OC(=O)NC(=O)CCl)CCC2(CO2)C1C1(C)OC1CC=C(C)C	CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	Tnp-470	['Tnp-470', '129298-91-5', 'O-(chloroacetylcarbamoyl)fumagillol', 'AGM-1470', 'tnp 470', 'Agm 1470', 'O-Chloroacetylcarbamoylfumagillol', 'DRG-0148', 'NSC642492', 'NSC-642492', 'CHEMBL424278', '(3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro[2.5]octan-6-yl (2-chloroacetyl)carbamate', 'DTXSID0041141', 'CHEBI:90748', 'X47GR46481', 'Carbamic acid, N-(2-chloroacetyl)-, (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl ester', '(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (chloroacetyl)carbamate', 'NSC 642492', 'CCRIS 8049', 'UNII-X47GR46481', 'CARBAMIC ACID, N-(2-CHLOROACETYL)-, (3R,4S,5S,6R)-5-METHOXY-4-((2R,3R)-2-METHYL-3-(3-METHYL-2-BUTEN-1-YL)-2-OXIRANYL)-1-OXASPIRO(2.5)OCT-6-YL ESTER', 'SCHEMBL1652694', 'BDBM17446', 'DTXCID00819891', 'MSHZHSPISPJWHW-PVDLLORBSA-N', 'TNP-470 [MI]', 'Tox21_303433', 'AKOS040742752', 'CCG-208103', 'CS-8106', 'DB08633', 'NCGC00257293-01', '(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(2-chloroacetyl)carbamate', '[(3R,6R,7S,8S)-7-methoxy-8-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-2-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate', 'MS-26845', 'NCI60_014346', 'AGM-1470; NSC 642492', 'HY-101932', 'TNP-470, >=98% (HPLC)', 'CAS-129298-91-5', 'NS00015601', 'F97067', 'J-005665', 'BRD-K53597484-001-01-9', 'Q27097825', '(CHLOROACETYL)CARBAMIC ACID (3R,4S,5S,5R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL]-1-OXASPIRO[2.5]OCT-6-YL ESTER', '[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate', 'Carbamic acid, (3R,4S,5S,6R)-5-methoxy-4-[ (2R,3R)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl ester', 'Carbamic acid, (chloroacetyl)-, (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl ester', 'Carbamic acid, (chloroacetyl)-, 5-methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)oct-6-yl ester, (3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-', 'Tnp-470', 'TNP-470', '129298-91-5']	401.160515	2.554400000000001	negative	mcebio	pluskal_mce_1D1_N18_id
PUUBADHCONCMPA-USOGPTGWSA-N	PUUBADHCONCMPA	CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)C(C)C5CCC(=O)O)C4=N3)C(CC)=C1C	CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C	HPPH	['HPPH', '149402-51-7', '2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a', 'DOB7Y3RSX0', '3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid', 'PhotochlorPhotochlor', '3-PHORBINEPROPANOIC ACID, 14-ETHYL-9-(1-(HEXYLOXY)ETHYL)-4,8,13,18-TETRAMETHYL-20-OXO-, (3S,4S)-', '3-Phorbinepropanoic acid, 14-ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)-', 'UNII-DOB7Y3RSX0', 'CHEMBL500853', 'CHEMBL5170755', 'SCHEMBL12722713', 'SCHEMBL20834922', 'DTXSID501028872', 'EX-A2655', 'ZFA40251', 'AKOS040741843', 'DB15243', '14-Ethyl-9-(1-(hexyloxy)ethyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid', 'AC-35598', 'HY-13722', 'PD121997', 'CS-0007752', 'Q4596815', '2-(1-HEXYLOXYETHYL)-2-DEVINYLPYROPHEOPHORBIDE A', '2-(1-HEXYLOXYETHYL)-2-DEVINYLPYROPHEOPHORBIDE-A', '3-Phorbinepropanoic acid, 14-ethyl-9-(1-(hexyloxy)ethyl)-4,8,13,18-tetramethyl-20-oxo-', 'Photochlor', 'HPPH', 'HPPH', '149402-51-7']	636.367556	8.508100000000004	both	mcebio	pluskal_mce_1D1_N18_id
BMRRDFCQNOZNNR-UHFFFAOYSA-N	BMRRDFCQNOZNNR	COc1c(OC)cc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1	COc1c(OC)cc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1	188860-26-6	"['188860-26-6', ""2,5'-Bi-1H-benzimidazole, 2'-(3,4-dimethoxyphenyl)-5-(4-methyl-1-piperazinyl)-"", '2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole', 'DMA (hydrochloride)', 'CHEMBL125284', 'SCHEMBL1552158', 'DTXSID80436348', 'NSC822900', 'AKOS040744066', 'CS-1309', 'NSC-822900', 'AS-80660', 'HY-15621', 'F77828', ""2'-(3,4-Dimethoxyphenyl)-5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzo[d]imidazole"", ""2'-(3,4-Dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole"", '2-(3,4-dimethoxyphenyl)-5-(5-(4 methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-benzimidazole', ""2'-(3,4-Dimethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi[1H-benzimidazole]"", 'DMA', '188860-26-6', 'DMA', '188860-26-6']"	468.227374	1.6198900000000005	positive	mcebio	pluskal_mce_1D1_N18_id
OOGHGWKBJXQNEJ-QFIPXVFZSA-N	OOGHGWKBJXQNEJ	CC(C)Cn1cc(C#N)c2c1ccc(Oc1ccc(NC(=O)C3CCCN3)cc1)c2	CC(C)Cn1cc(C#N)c2c1ccc(Oc1ccc(NC(=O)[C@@H]3CCCN3)cc1)c2	AZ PFKFB3 26	['AZ PFKFB3 26', '1704740-52-2', 'AZ-PFKFB3-26', '(2S)-N-[4-[[3-Cyano-1-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-2-pyrrolidinecarboxamide', 'CHEMBL3422651', 'SCHEMBL21857526', 'EX-A7234', 'BDBM50082203', 'AKOS032947163', 'MS-26863', 'HY-101971', 'CS-0022259', '(2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide', 'AZ PFKFB3 26', 'AZ PFKFB3 26', '1704740-52-2']	402.205576	2.863220000000001	positive	mcebio	pluskal_mce_1D1_N18_id
VVVOFJZXKJKHTD-DEOSSOPVSA-N	VVVOFJZXKJKHTD	Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C	Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C	(+)-SHIN1	['(+)-SHIN1', '2443966-90-1', '(4R)-6-azanyl-4-[3-(hydroxymethyl)-5-phenyl-phenyl]-3-methyl-4-propan-2-yl-1H-pyrano[2,3-c]pyrazole-5-carbonitrile', 'SCHEMBL19958366', 'AKOS040738073', 'HY-112066A', 'MS-26806', 'CS-0103437', '(+)-RZ-2994', '(4S)-6-Amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile', '(+)-SHIN1', '(+)-SHIN1', '2443966-90-1']	400.189926	2.8445300000000016	missing	mcebio	pluskal_mce_1D1_N18_id
QXWZQTURMXZVHJ-UHFFFAOYSA-N	QXWZQTURMXZVHJ	CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	Selexipag	['Selexipag', '475086-01-2', 'NS-304', 'Uptravi', 'ACT-293987', 'NS 304', 'ACT 293987', '2-(4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)-N-(methylsulfonyl)acetamide', 'UNII-5EXC0E384L', '5EXC0E384L', 'NS-304(Selexipag)', 'ACT293987', 'CHEBI:90844', '2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}-N-(methanesulfonyl)acetamide', 'NS-304;ACT-293987', '2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide', '2-(4-((5,6-Diphenylpyrazin-2-yl)(propan-2-yl)amino)butoxy}-n-(methanesulfonyl)acetamide', '2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)acetamide', '2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}-N-methanesulfonylacetamide', 'Selexipag [USAN:INN]', 'selexipagum', '2-(4-((5,6-DIPHENYLPYRAZIN-2-YL)(PROPAN-2-YL)AMINO)BUTOXY)-N-(METHANESULFONYL)ACETAMIDE', 'Uptravi (TN)', 'Uptravi Titration Pack', 'Selexipag(NS-304)', 'SELEXIPAG [INN]', 'SELEXIPAG [JAN]', 'SELEXIPAG [MI]', 'SELEXIPAG [USAN]', 'SELEXIPAG [WHO-DD]', 'Selexipag (JAN/USAN/INN)', 'SCHEMBL674122', 'CHEMBL238804', 'GTPL7552', 'SELEXIPAG [ORANGE BOOK]', 'B01AC27', 'QXWZQTURMXZVHJ-UHFFFAOYSA-N', 'DTXSID301027959', 'AMY10851', 'BCP09146', 'EX-A7991', 'BDBM50235383', 'MFCD10567093', 's3726', 'AKOS024457572', 'CCG-269668', 'CS-3774', 'DB11362', 'SB17055', '2-{4-[N-(5,6-diphenylpyrazin-2-yl)-N-isopropylamino]butyloxy}-N-(methylsulfonyl)acetamide', 'NCGC00370833-01', 'NCGC00370833-02', 'AC-30209', 'BS-16872', 'HY-14870', 'FT-0776043', 'NS00069732', 'D09994', 'EN300-7378417', 'A857156', 'Q15424759', '2-(4-((5,6-diphenyl-2-pyrazinyl)(isopropyl)amino)butoxy)-n-(methylsulfonyl)acetamide', '2-[4-[[5,6-di(phenyl)pyrazin-2-yl]-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide', '2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)acetamide; 2-[4-[(5,6-Diphenylpyrazin-2-yl)(isopropyl)amino]butoxy]-N-(methylsulfonyl)acetamide; ACT 293987; NS 304; Uptravi;', 'DB-119997', 'NS-304; ACT-293987', 'Selexipag', 'Selexipag', '475086-01-2']	496.214427	2.7573500000000024	missing	mcebio	pluskal_mce_1D1_N18_id
WPYWMXNXEZFMAK-UHFFFAOYSA-N	WPYWMXNXEZFMAK	O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1	O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1	Cinaciguat	['Cinaciguat', '329773-35-5', 'BAY 58-2667', 'BAY582667', 'BAY-58-2667', '4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid', '59K0Y58UAD', '4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid', '4-[N-(4-Carboxybutyl)-N-[2-[2-[4-(2-phenylethyl)benzyloxy]phenyl]ethyl]aMinoMethyl]benzoic acid', '4-(((4-Carboxybutyl)(2-((4-phenethylbenzyl)oxy)phenethyl)amino)methyl)benzoic acid', 'Cinaciguat [INN]', 'Cinaciguat [INN:JAN]', 'cinaciguatum', 'UNII-59K0Y58UAD', '4-(((4-CARBOXYBUTYL)(2-(2-((4-(2-PHENYLETHYL)PHENYL)METHOXY)PHENYL)ETHYL)AMINO)METHYL)BENZOIC ACID', '4-{[(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino]methyl}benzoic acid', 'Z90', 'Cinaciguat (JAN/INN)', 'CINACIGUAT [JAN]', 'CINACIGUAT [WHO-DD]', 'SCHEMBL249267', 'GTPL5168', 'CHEMBL1236936', 'DTXSID40954614', 'CHEBI:142433', 'Cinaciguat (BAY 58-2667)?', 'BCP07942', 'EX-A3260', 'AKOS026750293', 'CS-1169', 'NCGC00378941-05', 'AC-36368', 'HY-14181', 'D07577', 'D94958', 'Q5120172', '4-(((4-Carboxybutyl)(2-((4-phenethylbenzyl)oxy)phenethyl)amino)methyl)benzoicacid', '4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethyl) amino)methyl(benzoic) acid)', '4-((4-Carboxybutyl)(2-((4-phenethylbenzol)oxy)phenethyl)amino)methyl(benzoic)acid', 'Cinaciguat (BAY 58-2667)', '646995-35-9', 'Cinaciguat (hydrochloride)', 'BAY 58-2667 hydrochloride', 'Cinaciguat hydrochloride', 'Cinaciguat HCl', 'SCHEMBL2987188', 'BAY 58-2667 . hydrochloride', 'BCP30226', 'EX-A3591', 'WAB99535', 'HY-14181A', 'AKOS030210986', 'CS-6013', 'MS-30629', 'Cinaciguat hydrochloride, >=98% (HPLC)', 'E99031', '4-(((4-carboxybutyl)(2-(4-phenethylbenzyloxy)phenethyl)amino)methyl)benzoic acid hydrochloride', '4-[[(4-Carboxybutyl)[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid hydrochloride', '4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride', 'Cinaciguat', 'Cinaciguat (hydrochloride)', '646995-35-9']	565.282823	6.257930000000007	both	mcebio	pluskal_mce_1D1_N19_id
AACUJFVOHGRMTR-DPXNYUHVSA-N	AACUJFVOHGRMTR	CC1OCC2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SCC12	C[C@H]1OC[C@]2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SC[C@H]12	Elenbecestat	['Elenbecestat', '1388651-30-6', 'E2609', 'E-2609', 'Elenbecestat [INN]', 'Elenbecestat [USAN]', 'RXJ96XL94H', 'N-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide', '2-Pyrazinecarboxamide, N-(3-((4aS,5R,7aS)-2-amino-5,7-dihydro-5-methyl-4H-furo(3,4-d)(1,3)thiazin-7a(4ah)-yl)-4-fluorophenyl)-5-(difluoromethyl)-', 'N-(3-((4aS,5R,7aS)-2-Amino-5-methyl-4a,5-dihydro-4H-furo(3,4-d)(1,3)thiazin-7a(7H)-yl)-4-fluorophenyl)-5-(difluoromethyl)pyrazine-2-carboxamide', 'N-{3-[(4aS,5R,7aS)-2-Amino-5-methyl-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-(difluoromethyl)pyrazine-2-carboxamide', 'Elenbecestat; E2609', 'Elenbecestat (JAN/USAN)', 'ELENBECESTAT [JAN]', 'Elenbecestat [USAN:INN]', 'UNII-RXJ96XL94H', 'EMAPALUMAB [WHO-DD]', 'ELENBECESTAT [WHO-DD]', 'GTPL9818', 'SCHEMBL2620149', 'CHEMBL4204869', 'AACUJFVOHGRMTR-DPXNYUHVSA-N', 'EX-A3151', 'BDBM50510823', 's8600', 'AKOS040733087', 'DB15391', 'AC-36887', 'MS-27836', 'HY-109055', 'CS-0031645', 'E2609E2609', 'D11509', 'D87146', 'E 2609', 'Elenbecestat', 'Elenbecestat', '1388651-30-6']	437.11333	2.5525600000000006	both	mcebio	pluskal_mce_1D1_N19_id
BUDWTFCZGZYQHZ-UHFFFAOYSA-N	BUDWTFCZGZYQHZ	Oc1cccc(CNc2c3[nH]cnc3ncn2)c1	Oc1cccc(CNc2c3[nH]cnc3ncn2)c1	meta-topolin	['meta-topolin', '75737-38-1', '3-[(7H-purin-6-ylamino)methyl]phenol', 'm-topolin', '3-[(9H-PURIN-6-YLAMINO)METHYL]PHENOL', '3-(((9H-purin-6-yl)amino)methyl)phenol', 'meta-TOPOLIN(mT)', '6-(3-hydroxybenzylamino)purine', 'Phenol, 3-[(1H-purin-6-ylamino)methyl]-', 'Oprea1_312985', 'SCHEMBL638499', 'CHEMBL476449', 'DTXSID70468557', 'Purine, 6-(3-hydroxybenzylamino)-', 'MFCD14155892', 'AKOS028109108', 'AKOS040759124', 'AS-77724', 'HY-112104', 'Phenol, 3-[(9H-purin-6-ylamino)methyl]-', 'CS-0043353', 'D93567', 'W-203735', 'Z1587196600', '11F10B4C-4EDD-4A56-852A-C6665F444D2F', 'A16896', 'meta-topolin', 'Meta-Topolin', '75737-38-1']	241.09636	0.34445	both	mcebio	pluskal_mce_1D1_N19_id
PIDFDZJZLOTZTM-KHVQSSSXSA-N	PIDFDZJZLOTZTM	COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(C2CCC(c3ccc(NC(=O)C4CCCN4C(=O)C(NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C	Ombitasvir	"['Ombitasvir', '1258226-87-7', 'ABT-267', 'Ombitasvir(ABT-267)', 'ABT267', 'CHEBI:85183', 'ABT 267', 'Ombitasvir (USAN)', ""L-Prolinamide, 2,2'-[[(2S,5S)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl-"", 'OMBITASVIR [USAN]', '2302768XJ8', ""Carbamic acid, N,N'-(((2S,5S)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)bis(4,1-phenyleneiminocarbonyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester"", ""L-Prolinamide,2,2'-(((2S,5S)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)di-4,1-phenylene)bis(N-(methoxycarbonyl)-L-valyl-"", 'dimethyl ([(2S,5S)-1-(4-tert-butylphenyl)pyrrolidine-2,5-diyl]bis{(4,1-phenylene)carbamoyl(2S)pyrrolidine-2,1-diyl[(2S)-3-methyl-1-oxobutane-1,2-diyl]})biscarbamate', 'Methyl ((S)-1-((S)-2-((4-((2S,5S)-1-(4-(tert-butyl)phenyl)-5-(4-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidine-2-carboxamido)phenyl)pyrrolidin-2-yl)phenyl)carbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate', 'methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Ombitasvir [INN]', 'Ombitasvir [USAN:INN]', 'UNII-2302768XJ8', 'OMBITASVIR [MI]', 'OMBITASVIR [VANDF]', 'OMBITASVIR [WHO-DD]', 'SCHEMBL8542284', 'CHEMBL3127326', 'OMBITASVIR [ORANGE BOOK]', 'GTPL11272', 'AMY6935', 'C50H67N7O8', 'DTXSID201027920', 'EX-A5846', 'VIEKIRAX COMPONENT OMBITASVIR', 'BDBM50453112', 's5403', 'AKOS025396425', 'CCG-270561', 'CS-5330', 'DB09296', 'OMBITASVIR COMPONENT OF VIEKIRAX', 'compound 38 [PMID: 24400777]', 'NCGC00510316-01', 'NCGC00510316-02', 'HY-13997', 'C72037', 'D10576', 'EN300-20352138', 'Technivie (ombitasvir  + paritaprevir  + ritonavir)', 'Q19598175', 'methyl N-[(1S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate', 'methyl N-[(2S)-1-[(2S)-2-({4-[(2S,5S)-1-(4-tert-butylphenyl)-5-{4-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-amido]phenyl}pyrrolidin-2-yl]phenyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'ABT-267;ABT267;ABT 267', 'Ombitasvir', 'Ombitasvir', '1258226-87-7']"	893.505112	6.381140000000008	positive	mcebio	pluskal_mce_1D1_N19_id
QAOAOVKBIIKRNL-UHFFFAOYSA-N	QAOAOVKBIIKRNL	CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C	CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C	MK-886	['MK-886', '118414-82-7', 'MK 886', 'MK886', '3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl)-2,2-dimethylpropanoic acid', '3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid', 'L 663536', 'L-663,536', '3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid', 'L-663536', 'CHEMBL29097', 'CHEBI:75390', '080626SQ8C', '1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-Alpha,Alpha-dimethyl-5-(1-methylethyl)- [CAS]', '3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid', 'MK-886 (L-663,536)', '3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid', '3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethyl-propionic acid', 'SMR000466278', 'SR-01000076049', 'UNII-080626SQ8C', '3-[1-(4-chlorobenzyl)-3-t-butyl-thio-5-isopropylindol-2-yl]-2,2-dimethylpropanoic acid', '3-(1-(4-CHLOROBENZYL)-3-T-BUTYL-THIO-5-ISOPROPYLINDOL-2-YL)-2,2-DIMETHYLPROPANOIC ACID', 'NCGC00025106-01', 'Tocris-1311', 'Curator_000017', '3-(1-(4-Chlorobenzyl)-3-t-butylthio-5-isopropylindol-2-yl)-2,2-dimethylpropanoic acid', 'Lopac0_000774', 'MLS000758280', 'MLS001424151', 'SCHEMBL503001', 'GTPL2655', 'DTXSID5041067', 'cid_3651377', 'EX-A127', 'HMS2051N18', 'HMS3393N18', 'HMS3742O07', 'BCP06501', 'BDBM50006805', 'CGS-81585', 'MFCD00876710', 'NSC736463', 's8236', 'AKOS022178156', 'CCG-101053', 'CS-5755', 'NC00303', 'NSC-736463', 'SB19084', 'SDCCGSBI-0050752.P002', 'NCGC00025106-02', '1-((4-Chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-1H-indole-2-propanoic acid', 'AC-31484', 'AM808017', 'AS-74991', 'HY-14166', 'J328.555C', 'FT-0628956', 'A893175', 'SR-01000076049-3', 'Q27086912', '1-((4-CHLOROPHENYL)METHYL)-3-((1,1-DIMETHYLETHYL)THIO)-.ALPHA.,.ALPHA.-DIMETHYL-5-(1-METHYLETHYL)-1H-INDOLE-2-PROPANOIC ACID', '1-(p Chlorobenzyl)-3-(t-butylthio)-alpha,alpha-dimethyl-5-(i-propyl)-indole-2-propanoic acid', '1-(p-Chlorobenzyl)-3-(t-butylthio)-alpha,alpha-dimethyl -5-(i-propyl)-indole-2-propanoic acid', '1-[(4-Chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]- a,a-dimethyl-5-(1-methylethyl)-1H-Indole-2-propanoic acid', '1-[(4-Chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-.alpha.,.alpha.- dimethyl-5-(1-methylethyl)-1H-indole-2-propanoic acid', '1-[(4-Chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-?,?-dimethyl-5-(1-methylethyl)-1H-Indole-2-propanoic acid', '1H-INDOLE-2-PROPANOIC ACID, 1-((4-CHLOROPHENYL)METHYL)-3-((1,1-DIMETHYLETHYL)THIO)-.ALPHA.,.ALPHA.-DIMETHYL-5-(1-METHYLETHYL)-', '1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-', '1H-Indole-2-propanoic acid,1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-a,a-dimethyl-5-(1-methylethyl)-', '3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isopropyl-1H-indol-2-yl)-2,2-dimethylpropanoic acid', '3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl)-2,2-dimethylpropanoicacid', '3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid', '3-[3-tert-butylsulfanyl-1-(4-chloro-benzyl)-5-isopropyl-1H-indoi-2-yl]-2,2-dimethyl-propionic acid', 'QY7', 'DA-47545', 'MK-886', 'MK-886', '118414-82-7']	471.199878	7.309740000000007	both	mcebio	pluskal_mce_1D1_N19_id
ZLZUHACSRMOLLV-RAALSFIWSA-N	ZLZUHACSRMOLLV	CC1CC2CSC(N)=NC2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1	C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1	PF-06751979	['PF-06751979', '1818339-66-0', '1Y0Y126GUG', 'N-(2-((4aR,6S,8aR)-2-Amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano(3,4-d)(1,3)thiazin-8a-yl)thiazol-4-yl)-5-(difluoromethoxy)pyridine-2-carboxamide', '2-Pyridinecarboxamide, N-[2-[(4aR,6S,8aR)-2-amino-4,4a,5,6-tetrahydro-6-methylpyrano[3,4-d][1,3]thiazin-8a(8H)-yl]-4-thiazolyl]-5-(difluoromethoxy)-', 'N-(2-((4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetrahydropyrano[3,4-d][1,3]thiazin-8a(8H)-yl)thiazol-4-yl)-5-(difluoromethoxy)picolinamide', 'N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide', 'UNII-1Y0Y126GUG', 'CHEMBL3952064', 'SCHEMBL17162186', 'US9315520, Comparator 1', 'US9315520, Example 1', 'US9315520, Example 2', 'BDBM223395', 'AKOS040734426', 'DB15105', 'MS-28303', 'HY-112157', 'CS-0043501', 'US9315520, 1', 'N-{2-[(4aR,6S,8a R)-2-amino-6-methyl-4,4a,5,6-tetrahydropyrano[3,4-d][1,3]thiazin-8a(8H)-yl]-1,3-thiazol-4-yl}-5-(difluoromethoxy)pyridine-2-carboxamide', 'PF-06751979', 'PF-06751979', '1818339-66-0']	455.089738	2.12116	positive	mcebio	pluskal_mce_1D1_N19_id
BBLXLHYPDOMJMO-SNVBAGLBSA-N	BBLXLHYPDOMJMO	CCC(C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1	CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1	AB-423	['AB-423', '1572510-80-5', '(R)-5-(N-(sec-butyl)sulfamoyl)-N-(3,4-difluorophenyl)-2-fluorobenzamide', 'CHEMBL4637119', 'SCHEMBL15847989', 'EX-A1832', 'XMC51080', 'AB423?', '5-[[(2R)-butan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide', 'AC-35888', 'MS-26375', 'HY-112142', 'CS-0043473', 'D80383', 'N-(3,4-Difluorophenyl)-2-fluoro-5-[[[(1R)-1-methylpropyl]amino]sulfonyl]benzamide', 'AB-423', 'AB-423', '1572510-80-5']	386.091198	2.8896700000000006	negative	mcebio	pluskal_mce_1D1_N19_id
ASXGJMSKWNBENU-UHFFFAOYSA-N	ASXGJMSKWNBENU	CCCN(CCC)C1CCc2c(C1)c(O)ccc2	CCCN(CCC)C1CCc2c(C1)c(O)ccc2	8-OH-Dpat	['8-OH-Dpat', '78950-78-4', '8-Hydroxy-DPAT', '8-HYDROXY-2-(DI-n-PROPYLAMINO)TETRALIN', '7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'DPAT', '1-Naphthalenol, 7-(dipropylamino)-5,6,7,8-tetrahydro-', 'CHEMBL56', 'dl-8-Hydroxy-2-(dipropylamino)tetralin', '1-Naphthalenol,7-(dipropylamino)-5,6,7,8-tetrahydro-', 'C16H25NO', 'IWS1724PX6', 'CHEBI:73364', '[3H]8-OH-DPAT', '78950-78-4 (free base)', 'S(-)-8-HYDROXY-DPAT HYDROBROMIDE PARTIAL  5-HT1A SECROT', '[3H]-8-OH-DPAT', 'R(+)-8-OH-dpat', 'UNII-IWS1724PX6', '(R)-8-Hydroxy-2-dipropylaminotetralin', '(+-)-8-OH-DPAT', '8-hydroxy-n,n-dipropyl-2-aminotetralin', '8OHDPAT', 'GTPL7', 'Biomol-NT_000095', 'GTPL31', 'cid_1220', '8-OH-DPAT?', 'Lopac0_000576', '(+/-)-8-HYDROXY-2-DIPROPYL-AMINOTETRALIN', 'SCHEMBL496783', 'BPBio1_001354', '8-Hydroxy-DPAT; 8OH-DPAT', 'S(-)-8-OH-DPAT HBr', '8-OH-DPAT,(+)', '8-OH-DPAT,(-)', 'BDBM21393', 'DTXSID30897384', 'TQP0825', 'ASXGJMSKWNBENU-UHFFFAOYSA-N', '(+/-)-8-OH-DPAT', 'HMS3886N10', '8-OH-DPAT (8-Hydroxy-DPAT)', '8-hydroxy-n,n-dipropylaminotetralin', 'BCP25681', 'EX-A2914', 'MFCD00153811', 'PDSP1_000777', 'PDSP2_000765', 'AKOS030627213', 'CCG-204665', 'SDCCGSBI-0050558.P002', 'NCGC00015493-04', 'NCGC00015493-05', 'NCGC00015493-06', 'NCGC00015493-10', 'NCGC00024635-02', 'NCGC00024635-03', 'NCGC00024986-02', 'BO166474', 'MS-23507', 'HY-112061', '(+/-)-8-Hydroxy-2-(dipropylamino)tetralin', 'CS-0043224', 'FT-0641759', 'S8447', '(+/-)-8-hydroxy-2-(di-n-propylamino)tetralin', 'L000086', 'J-007140', 'Q4644282', 'SR-01000075571-7', '5,6,7,8-tetrahydro-7-(dipropylamino)-1-naphthalenol', 'BRD-A48015106-001-01-0', 'BRD-A48015106-004-03-0', '(+/-)-8-HYDROXY-N,N-DIPROPYL-2-AMINOTETRALIN', '8-HYDROXY-2-(DI-N-PROPYLAMINO)TETRALIN, (+/-)-', '(+/-)-7-(DIPROPYLAMINO)-5,6,7,8-TETRAHYDRO-1-NAPHTHALENOL', '105558-30-3', 'S(-)-8-Hydroxy-DPAT hydrobromide', '(+/-)-8-Hydroxy-DPAT hydrobromide', '(+)-8-Hydroxy-2-(dipropylamino)tetralin', 'DB-018083', 'DB-108186', '8-OH-Dpat', '8-OH-DPAT', '78950-78-4']	247.193614	2.7996700000000008	positive	mcebio	pluskal_mce_1D1_N19_id
BBAOKSZCULLDIW-UHFFFAOYSA-N	BBAOKSZCULLDIW	COC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	COC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	DIM-C-pPhCO2Me	['DIM-C-pPhCO2Me', '151358-48-4', 'Methyl 4-[bis(1H-indol-3-yl)methyl]benzoate', 'methyl 4-(di(1H-indol-3-yl)methyl)benzoate', 'BCP32581', 'SCHEMBL21383576', 'DTXSID801271204', 'BGA35848', 'MFCD31697720', 's6785', 'AKOS037515653', 'DIM-C-pPhCO2Me, >=98% (HPLC)', 'BS-15476', 'HY-112056', 'Methyl 4-(di-1H-indol-3-ylmethyl)benzoate', 'CS-0042519', 'D80984', '4-(di-1h-indol-3-ylmethyl)-benzoic acid methyl ester', 'J3.596.813J', 'p-(Di(1H-indole-3-yl)methyl)benzoic acid methyl ester', 'DIM-C-pPhCO2Me', 'DIM-C-pPhCO2Me', '151358-48-4']	380.152478	4.540320000000003	missing	mcebio	pluskal_mce_1D1_N19_id
AYMGZLUKTNXEMY-UHFFFAOYSA-N	AYMGZLUKTNXEMY	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1	MS4078	['MS4078', '2229036-62-6', '2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide', 'CHEMBL4161454', '4-[4-[[5-Chloro-4-[[2-[(1-methylethyl)sulfonyl]phenyl]amino]-2-pyrimidinyl]amino]-2-methyl-5-(1-methylethoxy)phenyl]-N-[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]amino]ethyl]-1-piperidineacetamide', 'SCHEMBL21135518', 'BCP32539', 'EX-A3710', 'BDBM50369715', 'AKOS037653398', 'AC-36717', 'BP-28370', 'MS-4078; MS 4078', 'HY-112155', 'CS-0043499', 'S0072', 'A936436', 'EN300-22942765', 'Z3847529470', '2-(4-{4-[(5-chloro-4-{[2-(propane-2-sulfonyl)phenyl]amino}pyrimidin-2-yl)amino]-2-methyl-5-(propan-2-yloxy)phenyl}piperidin-1-yl)-N-(2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]amino}ethyl)acetamide', '2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide', 'MS4078', 'MS4078', '2229036-62-6']	913.334808	3.011510000000002	both	mcebio	pluskal_mce_1D1_N19_id
PJNSZIQUFLWRLH-UHFFFAOYSA-N	PJNSZIQUFLWRLH	Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1	Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1	NCT-503	['NCT-503', '1916571-90-8', 'N-(4,6-dimethylpyridin-2-yl)-4-(4-(trifluoromethyl)benzyl)piperazine-1-carbothioamide', 'N-(4,6-dimethylpyridin-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide', 'NCGC00351958-05', 'NCT503', 'CHEMBL4099051', 'SCHEMBL17927258', 'NCT 503', 'PJNSZIQUFLWRLH-UHFFFAOYSA-N', 'BDBM195606', 'HMS3874C13', 'BCP20674', 'EX-A2598', 'NCT-503?', 's8619', 'AKOS037515544', 'CCG-268744', 'CS-6987', 'AC-36171', 'BS-16217', 'HY-101966', 'NCT-503, >=98% (HPLC)', 'D70035', 'NCT-503', 'NCT-503', '1916571-90-8']	408.159552	3.632390000000002	positive	mcebio	pluskal_mce_1D1_N20_id
OZHWSOOZCIJFQN-UHFFFAOYSA-N	OZHWSOOZCIJFQN	O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1	O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1	MBX-4132	['MBX-4132', '2286411-30-9', 'N-(5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide', 'MBX4132', 'N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide', 'SCHEMBL20766784', 'BCP32108', 'EX-A1886', 'MBX 4132 pound>>MBX-4132', 'AKOS040740840', 'MBX4132; MBX-4132', 'BS-46909', 'HY-112565', 'CS-0046638', 'MBX-4132,MBX 4132,MBX4132', 'D81580', 'Fc1ccc(cc1)-c1nnc(NC(=O)N2CCc3ccccc3C2)o1', 'MBX-4132', 'MBX-4132', '2286411-30-9']	338.117904	2.5958500000000004	both	mcebio	pluskal_mce_1D1_N20_id
QRPZBKAMSFHVRW-UHFFFAOYSA-N	QRPZBKAMSFHVRW	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c2c(-n2cnc(C)n2)nc1	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c2c(-n2cnc(C)n2)nc1	Temsavir	['Temsavir', '701213-36-7', 'BMS-626529', 'BMS 626529', 'BMS626529', 'Temsavir (BMS-626529)', '1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione', 'TemsavirBMS-626529', '4B6J53W8N3', 'Temsavir (USAN)', 'TEMSAVIR [USAN]', '1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo(2,3-C)pyridin-3-yl)-', '1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione', 'Piperazine, 1-benzoyl-4-((4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo(2,3-C)pyridin-3-yl)oxoacetyl)-', '1-[4-(Benzenecarbonyl)piperazin-1-Yl]-2-[4-Methoxy-7-(3-Methyl-1h-1,2,4-Triazol-1-Yl)-1h-Pyrrolo[2,3-C]pyridin-3-Yl]ethane-1,2-Dione', 'Temsavir [USAN:INN]', 'UNII-4B6J53W8N3', '1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione', '83J', 'TEMSAVIR [INN]', 'TEMSAVIR [MI]', 'TEMSAVIR [WHO-DD]', 'SCHEMBL760768', 'CHEMBL3301620', 'DTXSID20462146', 'BCP09613', 'BDB21336', 'EX-A2034', 'BDBM50236759', 'MFCD22665723', 's6625', 'AKOS025396462', 'CS-0938', 'DB14675', 'SB19162', 'NCGC00379018-02', 'AC-30242', 'AS-35292', 'HY-15440', 'FT-0720945', 'C21558', 'D10734', 'A866678', 'Q27259369', '1-benzoyl-4-[2-[4-methoxy-7-(3-methyl-1h-1,2,4-triazol-1-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]-1,2-dioxoethyl]-piperazine', 'Piperazine, 1-benzoyl-4-[2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-dioxoethyl]-', 'DA-35014', 'A14148', 'Temsavir', 'Temsavir', '701213-36-7']	473.181152	0.3829500000000006	both	mcebio	pluskal_mce_1D1_N20_id
JNPRPMBJODOFEC-UHFFFAOYSA-N	JNPRPMBJODOFEC	Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1	Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1	LY3214996	['LY3214996', 'Temuterkib', '1951483-29-6', 'LY-3214996', 'Temuterkib [USAN]', '6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one', 'V0Q46LFE6F', 'LY 3214996', '[14c]-ly3214996', '6,6-dimethyl-2-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-5-(2-morpholinoethyl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-4-one', '5,6-DIHYDRO-6,6-DIMETHYL-2-(2-((1-METHYL-1H-PYRAZOL-5-YL)AMINO)-4-PYRIMIDINYL)-5-(2-(4-MORPHOLINYL)ETHYL)-4H-THIENO(2,3-C)PYRROL-4-ONE', '5,6-Dihydro-6,6-dimethyl-2-[2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-5-[2-(4-morpholinyl)ethyl]-4H-thieno[2,3-c]pyrrol-4-one', 'TEMUTERKIB [INN]', 'UNII-V0Q46LFE6F', 'GTPL9975', 'CHEMBL4650285', 'SCHEMBL17837273', 'C22H27N7O2S', 'BCP19982', 'EX-A2560', 'BDBM50601918', 'NSC803410', 's8534', 'WHO 11680', 'AKOS037515532', 'CCG-269274', 'CS-6974', 'NSC-803410', 'LY 3214996 [WHO-DD]', 'AC-35885', 'BL166457', 'BS-15775', 'HY-101494', 'C73705', 'A902162', '11,46,46-Trimethyl-45,46-dihydro-11-H-2-aza-4(2,5)-thieno(2,3-c)pyrrola-3(2,4)-pyrimidina-7(4)-morpholina-1(5)-pyrazolaheptaphan-44-one', '4H-THIENO(2,3-C)PYRROL-4-ONE, 5,6-DIHYDRO-6,6-DIMETHYL-2-(2-((1-METHYL-1H-PYRAZOL-5-YL)AMINO)-4-PYRIMIDINYL)-5-(2-(4-MORPHOLINYL)ETHYL)-', '4H-Thieno(2,3-c)pyrrol-4-one, 5,6-dihydro-6,6-dimethyl-2-(2-((1-methyl-1Hpyrazol-5-yl)amino)-4-pyrimidinyl)-5-(2-(4-morpholinyl)ethyl)-', '6,6-Dimethyl-2-(2-(1-methyl-1H-pyrazol-5-ylamino)pyrimidin-4-yl)-5-(2-morpholinoethyl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-4-one', '6,6-dimethyl-2-{2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl}-5-[2-(morpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one', 'KE8', 'A16843', 'LY3214996', 'LY3214996', '1951483-29-6']	453.194694	1.4546399999999997	positive	mcebio	pluskal_mce_1D1_N20_id
SLFGIOIONGJGRT-UHFFFAOYSA-N	SLFGIOIONGJGRT	CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2	CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2	Cyamemazine	['Cyamemazine', '3546-03-0', 'Cyamepromazine', 'Tercian', 'Cianatil', 'Cyamemazin', 'Kyamepromazine', 'Cyamemazine [INN]', 'TH 2602', 'RP-7204', 'Kyamepromazin', '7204 RP', 'RP 7204', 'F.I. 6229', 'A2JGV5CNU4', '10-(3-(Dimethylamino)-2-methylpropyl)phenothiazine-2-carbonitrile', '10-[3-(Dimethylamino)-2-methylpropyl]-10H-phenothiazine-2-carbonitrile', '7204 R.E.', '10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile', '10-(3-(Dimethylamino)-2-methylpropyl)-10H-phenothiazine-2-carbonitrile', 'Cyamemazine (INN)', 'FL-6229', 'TH-2602', 'Cyamepromezine', 'Ciamatil', 'Phenothiazine-2-carbonitrile, 10-(3-(dimethylamino)-2-methylpropyl)-', '10H-Phenothiazine-2-carbonitrile, 10-(3-(dimethylamino)-2-methylpropyl)-', 'Ciamemazina', 'Cyamemazinum', '10H-Phenothiazine-2-carbonitrile, 10-[3-(dimethylamino)-2-methylpropyl]-', 'Cyamemazinum [INN-Latin]', 'Ciamemazina [INN-Spanish]', 'EINECS 222-594-2', 'UNII-A2JGV5CNU4', 'BRN 0093261', 'FI 6229', '10-(3-dimethylamino-2-methylpropyl)phenothiazine-2-carbonitrile', 'CYAMEMAZINE [MI]', 'GTPL84', 'CYAMEMAZINE [MART.]', 'CYAMEMAZINE [WHO-DD]', '4-27-00-04111 (Beilstein Handbook Reference)', 'SCHEMBL143041', 'CHEMBL2104153', 'BDBM86057', 'Cyamemazine, >=98% (HPLC)', 'DTXSID80863190', 'CHEBI:135379', 'SLFGIOIONGJGRT-UHFFFAOYSA-N', 'BCP07169', 'CAS_62865', 'NSC_62865', 'PDSP1_001282', 'PDSP2_001266', 'TH2602', 'AKOS030254703', 'DB09000', 'HY-14264', 'MS-24809', 'CS-0002964', 'FT-0665239', 'FT-0665240', 'NS00008409', 'D07307', 'L001155', 'SR-01000945035', 'Q3008033', 'SR-01000945035-1', '2-cyano-10-(3-[dimethylamino]-2-methyl-propyl)-phenothiazine', '10-[3-(Dimethylamino)-2-methylpropyl]-10H-phenothiazine-2-carbonitrile #', 'Cyamemazine', 'Cyamemazine', '3546-03-0']	323.145619	3.3267300000000013	positive	mcebio	pluskal_mce_1D1_N20_id
PMJIHLSCWIDGMD-UHFFFAOYSA-N	PMJIHLSCWIDGMD	O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1	O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1	Tideglusib	['Tideglusib', '865854-05-3', 'NP-12', 'NP031112', '4-Benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione', 'Tideglusib [INN]', 'NP-031112', 'NP 031112', 'Q747Y6TT42', '2-(1-naphthalenyl)-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione', 'tideglusibum', 'Zentylor', 'Nypta', 'UNII-Q747Y6TT42', '4-benzyl-2-naphthalen-1-yl-1,2,4-thiadiazolidine-3,5-dione', '1,2,4-Thiadiazolidine-3,5-dione, 2-(1-naphthalenyl)-4-(phenylmethyl)-', 'TIDEGLUSIB [WHO-DD]', 'Tideglusib(NP-031112)', 'SCHEMBL676929', 'Tideglusib(NP-031112)?', 'GTPL6929', 'CHEMBL3545157', 'Tideglusib, >=98% (HPLC)', 'DTXSID90235682', 'EX-A600', 'CHEBI:147398', 'HMS3673G17', 'HMS3744E05', 'HMS3884J18', '4-benzyl-2-(naphthalen-1-yl)-(1,2,4)thiadiazolidine-3,5-dione', 'BCP06016', 'Tideglusib,CAS:865854-05-3', 'BDBM50166940', 'MFCD18633296', 'NSC800950', 's2823', 'AKOS025149085', 'CCG-267855', 'CS-0613', 'DB12129', 'NSC-800950', 'SB19268', 'Tideglusib (NP031112, NP-12)', 'NCGC00386380-06', 'AC-31056', 'AS-56156', 'HY-14872', 'FT-0700382', 'NS00071037', 'A857027', 'J-514478', 'Q10382411', '4-benzyl-2-(a-naphtyl)-1,2,4-thiadiazolidine-3,5-dione', '4-BENZYL-2-(A-NAPHTHYL)-1,2,4-THIADIAZOLIDINE-3,5-DIONE', 'DA-41071', 'Tideglusib', 'Tideglusib', '865854-05-3']	334.077599	4.388840000000004	missing	mcebio	pluskal_mce_1D1_N20_id
KXAAIORSMACJSI-AEFFLSMTSA-N	KXAAIORSMACJSI	Cn1cc(-c2cc(C(F)(F)F)c(S(=O)(=O)C3CC(C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1	Cn1cc(-c2cc(C(F)(F)F)c(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1	Petesicatib	['Petesicatib', '1252637-35-6', 'RG7625', 'Petesicatib [INN]', 'RG-7625', 'Petesicatib [USAN]', 'RO-5459072', 'RO5459072', '(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide', 'A26QO95U37', 'Petesicatib (USAN)', '2-Pyrrolidinecarboxamide, N-(1-cyanocyclopropyl)-4-((4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl)sulfonyl)-1-((1-(trifluoromethyl)cyclopropyl)carbonyl)-, (2S,4R)-', 'Petesicatib [USAN:INN]', 'PETESICATIB [WHO-DD]', 'SCHEMBL700776', 'UNII-A26QO95U37', 'GTPL9855', 'CHEMBL4297638', 'EX-A3136', 'AKOS040742388', 'AT32881', 'DB15297', 'MS-30641', 'HY-109069', 'CS-0033436', 'D11376', '(2s,4r)-4-[4-(1-methyl-1h-pyrazol-4-yl)-2-trifluoromethyl-benzenesulfonyl]-1-(1-trifluoromethyl-cyclopropanecarbonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide', '(2S,4R)-N-(1-CYANOCYCLOPROPYL)-4-(4-(1-METHYL-1H-PYRAZOL-4-YL)-2-(TRIFLUOROMETHYL)BENZENESULFONYL)-1-(1-(TRIFLUOROMETHYL)CYCLOPROPANE-1-CARBONYL)PYRROLIDINE-2-CARBOXAMIDE', '(4R)-N-(1-Cyanocyclopropyl)-4-((4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl)sulfonyl)-1-((1-(trifluoromethyl)cyclopropyl)carbonyl)-L-prolinamide', 'Petesicatib', 'Petesicatib', '1252637-35-6']	603.137495	2.8212400000000013	both	mcebio	pluskal_mce_1D1_N20_id
YTAOBBFIOAEMLL-REQDGWNSSA-N	YTAOBBFIOAEMLL	N#CC(=C1SCC(c2c(Cl)cc(Cl)cc2)S1)n1ccnc1	N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1	Luliconazole	['Luliconazole', '187164-19-8', 'Lulicon', 'Luzu', 'NND-502', 'PR-2699', 'NND 502', '(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile', 'UNII-RE91AN4S8G', 'RE91AN4S8G', 'DTXSID3048607', '(R,E)-2-(4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene)-2-(1H-imidazol-1-yl)acetonitrile', 'NCGC00182704-01', 'NCGC00182704-02', '2-[(2E,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-(1H-imidazol-1-yl)acetonitrile', 'DTXCID0028533', 'CHEBI:34825', '(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile', 'NCGC00182704-03', '(-)-(E)-((4R)-4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene)(1H-imidazol-1-yl)acetonitrile', '(2E)-((4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene)(1H-imidazol-1-yl)acetonitrile', 'LULICONAZOLE (MART.)', 'LULICONAZOLE [MART.]', 'Lulifin', 'NND502', '1H-Imidazole-1-acetonitrile, alpha-((4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene)-, (alphaE)-', 'Luliconazole [INN]', 'CAS-187164-19-8', 'Luliconazole [USAN:INN]', 'luliconazol', 'luliconazolum', 'C14H9Cl2N3S2', '4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene-1-imidazolylacetonitrile', 'Lulicon (TN)', 'Imidazole antimycotic', 'Luzu (TN)', 'LULICONAZOLE [MI]', 'LULICONAZOLE [JAN]', 'LULICONAZOLE [USAN]', 'LULICONAZOLE [VANDF]', 'LULICONAZOLE [WHO-DD]', 'SCHEMBL342362', 'GTPL7366', 'Luliconazole (JAN/USAN/INN)', 'CHEMBL2105689', 'D01AC18', 'Luliconazole, >=98% (HPLC)', 'LULICONAZOLE [ORANGE BOOK]', 'Tox21_112942', 'Tox21_112974', 'MFCD00953915', 's4258', 'AKOS015897320', 'Tox21_112974_1', 'AM84645', 'BCP9000863', 'CCG-268075', 'CS-0587', 'DB08933', 'DS-3278', 'NCGC00182704-08', 'HY-14283', 'L0306', 'NS00069590', 'SW219226-1', 'D01980', 'EN300-7424178', 'A813122', 'SR-01000945039', 'SR-01000945039-1', 'Q15624030', '(E)-((4R)-4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene)(1H-imidazol-1-yl)acetonitrile', 'Luliconazole', 'Luliconazole', '187164-19-8']	352.961495	5.006170000000003	positive	mcebio	pluskal_mce_1D1_N20_id
YEHYODCKTNLFQU-UHFFFAOYSA-N	YEHYODCKTNLFQU	CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)CCl)c1	CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)CCl)c1	568544-03-6	['568544-03-6', 'GSTO1-IN-1', '2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide', '2-Chloro-N-(4-chloro-3-dimethylsulfamoyl-phenyl)-acetamide', '2-Chloro-N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)acetamide', 'GSTO1-1 inhibitor C1-27', 'CHEMBL4210652', 'GTPL10719', 'BDBM50458516', 'MFCD03965279', 'AKOS000115563', 'LS-13780', 'UPCMLD0ENAT0514-1551:001', 'HY-111530', 'C1-27', 'CS-0042397', 'EN300-01927', 'J-509077', 'Q27454694', 'Z56887699', '568544-03-6', 'GSTO1-IN-1', '568544-03-6']	309.994569	1.2789800000000004	negative	mcebio	pluskal_mce_1D1_N20_id
ZISJNXNHJRQYJO-CMDGGOBGSA-N	ZISJNXNHJRQYJO	CC(C)c1c(O)cc(C=Cc2ccccc2)cc1O	CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O	Benvitimod	['Benvitimod', 'Tapinarof', '79338-84-4', '3,5-Dihydroxy-4-isopropylstilbene', 'Vtama', 'WBI-1001', 'GSK2894512', '3,5-DH4IS', 'WBI 1001', 'GSK-2894512', '3,5-dihydroxy-4-isopropyl-trans-stilbene', '(E)-2-isopropyl-5-styrylbenzene-1,3-diol', '5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol', 'Tapinarof [USAN]', 'UNII-84HW7D0V04', '2-Isopropyl-5-styrylbenzene-1,3-diol', '(E)-2-(1-Methylethyl)-5-(2-phenylethenyl)-1,3-benzenediol', '84HW7D0V04', '115781-08-3', 'Tapinarof (USAN)', 'WB-1001', '1,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)-, (E)-', '1,3-Benzenediol, 2-(1-methylethyl)-5-[(1E)-2-phenylethenyl]-', '1,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)-', '1,3-BENZENEDIOL, 2-(1-METHYLETHYL)-5-((1E)-2-PHENYLETHENYL)-', 'tapinarofum', '5-[(1E)-2-Phenylethen-1-yl]-2-(propan-2-yl)benzene-1,3-diol', '5-((1E)-2-PHENYLETHEN-1-YL)-2-(PROPAN-2-YL)BENZENE-1,3-DIOL', '(E)-Benvitimod', 'Benvitimod (Tapinarof)', 'TAPINAROF [INN]', 'TAPINAROF [WHO-DD]', '5-[(1E)-2-phenylethenyl]-2-(propan-2-yl)benzene-1,3-diol', 'SCHEMBL918343', 'CHEMBL259571', 'GTPL9686', 'CHEBI:215747', 'DTXSID301045262', 'BCP13569', 'EX-A4877', 'BDBM50603566', 'MFCD13193203', 's9700', 'AKOS025296109', 'DB06083', 'AC-36567', 'AS-44364', '1ST163810', 'HY-109044', 'CS-0031487', 'NS00069997', 'D11365', 'A914284', 'Q4634086', '2-(1-methylethyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol', '2-ISOPROPYL-5-[(E)-2-PHENYLETHENYL]BENZENE-1,3-DIOL', '2-(1-METHYLETHYL)-5-((1E)-2-PHENYLETHENYL)-1,3-BENZENEDIOL', '(E)-4-Isopropylstilbene-3,5-diol', 'WBI-1001; Benvitimod; GSK2894512', 'Benvitimod', 'Tapinarof', '79338-84-4']	254.13068	3.302650000000002	missing	mcebio	pluskal_mce_1D1_N20_id
JHCFQXNWYDLBOG-UHFFFAOYSA-N	JHCFQXNWYDLBOG	O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1	O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1	Tulrampator	"['Tulrampator', '1038984-31-4', 'Tulrampator [INN]', '7633T9D4LN', ""8-CYCLOPROPYL-3-(3-FLUOROPHENETHYL)-7,8-DIHYDRO-3H-[1,3]OXAZINO[6',5':4,5]BENZO[1,2-D][1,2,3]TRIAZINE-4,9-DIONE"", 'CX-1632', '3H-(1,3)Oxazino(6,5-g)-1,2,3-benzotriazine-4,9-dione, 8-cyclopropyl-3-(2-(3-fluorophenyl)ethyl)-7,8-dihydro-', '3H-[1,3]Oxazino[6,5-g]-1,2,3-benzotriazine-4,9-dione, 8-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-7,8-dihydro-', '8-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-7,8-dihydro-3h-[1,3]oxazino[6,5-g][1,2,3]benzotriazine-4,9-dione', '8-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-7H-[1,3]oxazino[6,5-g][1,2,3]benzotriazine-4,9-dione', 'Tulrampator; CX-1632', 'Tulrampator (CX-1632)', 'UNII-7633T9D4LN', 'SCHEMBL2472180', 'CHEMBL1276826', 'DTXSID701110122', 'EX-A3149', 'CX1632', 's6697', 'AKOS040742788', 's47445', 'MS-26217', 'HY-109046', 'CS-0031490', 'F52979', 'Tulrampator', 'Tulrampator', '1038984-31-4']"	380.128469	2.02744	positive	mcebio	pluskal_mce_1D1_N21_id
YBBLVLTVTVSKRW-UHFFFAOYSA-N	YBBLVLTVTVSKRW	CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1	CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1	anastrozole	"['anastrozole', '120511-73-1', 'Arimidex', 'anastrazole', 'Anastrozol', 'ZD1033', ""2,2'-(5-((1H-1,2,4-triazol-1-yl)methyl)-1,3-phenylene)bis(2-methylpropanenitrile)"", 'Asiolex', 'ICI D1033', 'ZD-1033', 'ICI-D1033', 'HSDB 7462', 'ICI-D 1033', 'UNII-2Z07MYW1AZ', '2Z07MYW1AZ', 'NSC-719344', 'NSC-759855', 'CCRIS 9352', 'CHEBI:2704', ""alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile"", 'DTXSID9022607', 'Rvg-106400', 'NSC719344', 'CHEMBL1399', 'DTXCID202607', 'Anastrozole [USAN:USP:INN:BAN]', ""2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile)"", 'NSC 719344', 'NSC 759855', ""1,3-Benzenediacetonitrile, alpha,alpha,alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-"", 'NCGC00164619-01', '2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile', 'ANASTROZOLE (MART.)', 'ANASTROZOLE [MART.]', 'ANASTROZOLE (USP-RS)', 'ANASTROZOLE [USP-RS]', 'alpha1,alpha1,alpha3,alpha3-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile', 'ANASTROZOLE (EP MONOGRAPH)', 'ANASTROZOLE (USP IMPURITY)', 'ANASTROZOLE [EP MONOGRAPH]', 'ANASTROZOLE [USP IMPURITY]', 'ANASTROZOLE (USP MONOGRAPH)', 'ANASTROZOLE [USP MONOGRAPH]', 'Anastrozole (USAN:USP:INN:BAN)', 'ZD 1033', ""2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile)"", 'Arimidex (TN)', 'SMR000466301', 'CAS-120511-73-1', 'SR-01000759390', 'anastrozolum', ""2,2'-(5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene)bis(2-methylpropanenitrile)"", 'Anastrozole Tablets', '2-(3-(1-Cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl)-2-methylpropanenitrile', ""Anastrozole; 2,2'-[5-(1H-1,2,4-Triazol-1-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile)"", 'Anastrozole- Bio-X', ""2,2'-(5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene)bis(2-methylpropionitrile)"", '2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile', 'Arimidex (AstraZeneca)', 'ANASTROZOLE [MI]', 'ANASTROZOLE [INN]', 'ANASTROZOLE [JAN]', 'ANASTROZOLE [HSDB]', 'ANASTROZOLE [USAN]', 'SCHEMBL9726', 'ANASTROZOLE [WHO-DD]', 'MLS000759396', 'MLS001424217', 'MLS006011961', 'Anastrozole (JAN/USP/INN)', 'GTPL5137', 'BDBM10015', 'ANASTROZOLE [ORANGE BOOK]', 'L02BG03', 'BCPP000401', 'HMS2052M11', 'HMS2089N10', 'HMS2235M06', 'HMS3369K05', 'HMS3394M11', 'HMS3654I18', 'HMS3715B05', 'HMS3742O21', 'HMS3866K03', 'ICI-D-1033', 'Pharmakon1600-01502278', 'AMY42020', 'BCP02090', 'Tox21_112238', 'Tox21_303568', 'MFCD00866298', 'NSC759855', 's1188', 'AKOS015894980', 'Tox21_112238_1', 'AC-4234', 'BCP9000301', 'CCG-101109', 'CS-0716', 'DB01217', 'KS-5052', 'NC00359', 'SB17304', '3-Phenylene]bis(2-methyl-propiononitrile', 'NCGC00164619-02', 'NCGC00164619-04', 'NCGC00257356-01', 'BT164176', 'HY-14274', 'NS00005588', 'SW197739-4', 'C08159', 'D00960', 'EN300-118709', 'AB00639929-06', 'AB00639929-08', 'AB00639929-09', 'AB00639929-10', 'AB00639929_11', 'AB00639929_13', 'A804526', 'Q419143', '2;2""-[5-(1H-1;2;4-Triazol-1-ylmethyl)-1', 'SR-01000759390-4', 'SR-01000759390-5', 'Z1515385077', '3-AMINO-3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-PROPIONICACID', '?1,?1,?3,?3-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile', ""1,.alpha.,alpha.,alpha.',.alpha.'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-"", ""2,2'-(5-(1H-1,2,4-Triazol-1-ylmethyl)-1,3-phenylene)di(2-methylpropionitrile)"", ""2,2'-[5-(1H-1,2,4-triazol-1-yl-methyl)-1,3-phenylene]-di(2-methyl propionitrile)"", ""2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methylpropiononitrile)"", ""2,2'-[5-(1H-1,2,4-triazole-1-yl-methyl)-1,3-phenylene]di(2-methyl propionitrile)"", '2-[3-(2-cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropiononitrile', '2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile', ""a,a,a',a'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile"", "".alpha.,.alpha.',.alpha.'-tetramethyl-5(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile"", "".ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-M-BENZENEDIACETONITRILE"", ""1,3-BENZENEDIACETONITRILE,.ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-"", ""1,3-BENZENEDIACETONITRILE,alpha,alpha,alpha',alpha'-TETRAMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-"", '2-[3-(1-cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylpropanenitrile', ""alpha, alpha, alpha', alpha'-tetramethylyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile"", ""Alpha,alpha,alpha', alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile"", ""alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile"", 'ACT03222', 'STL451008', 'anastrozole', 'Anastrozole', '120511-73-1']"	293.164046	2.7646300000000013	both	mcebio	pluskal_mce_1D1_N21_id
NUBWFWVVKLRSHS-UHFFFAOYSA-N	NUBWFWVVKLRSHS	CC(NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2	CC(NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2	(Rac)-IDO1-IN-5	['(Rac)-IDO1-IN-5', '2166616-74-4', '4-Fluoro-N-(1-(1-(tetrahydro-2H-pyran-4-carbonyl)indolin-5-yl)ethyl)benzamide', 'SCHEMBL19689649', 'AKOS040736526', 'HY-111540A', 'MS-26688', 'CS-0110535', '4-fluoro-N-[1-[1-(oxane-4-carbonyl)-2,3-dihydroindol-5-yl]ethyl]benzamide', '(Rac)-IDO1-IN-5', '(Rac)-IDO1-IN-5', '2166616-74-4']	396.184921	3.0876600000000014	both	mcebio	pluskal_mce_1D1_N21_id
ATQMRMGXINTJHV-UHFFFAOYSA-N	ATQMRMGXINTJHV	Cc1nc(-c2cc(C)c(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)cc2)no1	Cc1nc(-c2cc(C)c(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)cc2)no1	180083-23-2	"['180083-23-2', 'SB 224289', 'SB-224289', ""(2'-Methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)(1'-methyl-6,7-dihydrospiro[furo[2,3-f]indole-3,4'-piperidin]-5(2H)-yl)methanone"", 'SB224289', 'J854.001B', 'CHEMBL281350', ""(1'-Methyl-6,7-dihydro-5H-spiro(furo(2,3-f)indole-3,4'-piperidin)-5-yl)(2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methanone"", 'CHEBI:64069', 'F95C648W4N', ""[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)methanone"", ""(2'-Methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-(1,1'-biphenyl)-4-yl)(1'-methyl-6,7-dihydrospiro(furo(2,3-f)indole-3,4'-piperidin)-5(2H)-yl)methanone"", ""(4-(2-Methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)phenyl)-(1'-methylspiro(6,7-dihydro-2H-furo(2,3-f)indole-3,4'-piperidine)-5-yl)methanone"", ""6,7-Dihydro-1'-methyl-5-((2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1'-biphenyl-4-yl)carbonyl)spiro(2H-furo(2,3-f)indole-3(5H),4'-piperidine)"", ""Methanone, (2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)(2,5,6,7-tetrahydro-1'-methylspiro(3H-furo(2,3-f)indole-3,4'-piperidin)-5-yl)-"", ""Methanone, [2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl](2,5,6,7-tetrahydro-1'-methylspiro[3H-furo[2,3-f]indole-3,4'-piperidin]-5-yl)-"", ""Spiro(2H-furo(2,3-f)indole-3(5H),4'-piperidine), 6,7-dihydro-1'-methyl-5-((2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)carbonyl)-"", ""(1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methanone"", 'UNII-F95C648W4N', 'ATQMRMGXINTJHV-UHFFFAOYSA-N', 'Tocris-1221', 'Lopac-S-201', 'Lopac0_001173', 'GTPL130', 'SCHEMBL7746188', 'DTXSID4043987', 'BCPP000081', 'BCP02385', 'EX-A2482', 'BDBM50084959', 'AKOS016004288', 'CCG-205247', 'NCGC00015918-01', 'NCGC00015918-02', 'NCGC00015918-03', 'NCGC00015918-05', 'NCGC00025052-01', 'NCGC00025052-02', 'HY-101105', 'CS-0020847', 'FT-0768185', 'L000538', 'Q27088711', ""[2''-Methyl-4''-(5-methyl-[1,2,4]oxadiazol-3-yl)-biphenyl-4-yl]-[3-(1-methyl-piperidine)-2,3,6,7-tetrahydro-1-oxa-5-aza-s-indacen-5-yl]-methanone"", ""[2'-Methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl](2,5,6,7-tetrahydro-1'-methylspiro[3H-furo[2,3-f]indole-3,4'-piperidin]-5-yl)methanone"", ""1'-methyl-5-(2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carbonyl)-2,3,6,7-tetrahydrospiro[furo[2,3-f]indole-3,4'-piperidine]"", ""1'-Methyl-5-[[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl]-2,3,6,7-tetrahydrospiro[furo[2,3-f]indole-3,4'-piperidine] hydrochloride"", ""11''-Methyl-5-[[2''-methyl-4''-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl]-2,3,6,7-tetrahydrospiro[furo-[2,3-f]indole-3,4''-piperidine](SB-224289)"", ""4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl-1''-methylspiro[3,5,6,7-tetrahydro-2H-furo[2,3-f]indole-3,4''-(hexahydropyridine)]-5-ylmethanone"", '180084-26-8', 'SB-224289 hydrochloride', 'SB 224289 hydrochloride', 'SB-224289A', 'SB 224289A', 'SB 224289 HCl', 'sb224289 hydrochloride', 'RTX59ZSB74', 'SB-224289 (hydrochloride)', ""1'-METHYL-5-[[2'-METHYL-4'-(5-METHYL-1,2,4-OXADIAZOL-3-YL)BIPHENYL-4-YL]CARBONYL]-2,3,6,7-TETRAHYDROSPIRO[FURO[2,3-F]INDOLE]-3,4'-PIPERIDINE HYDROCHLORIDE"", 'CHEBI:64067', ""[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)methanone;hydrochloride"", ""Methanone, (2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)(2,5,6,7-tetrahydro-1'-methylspiro(3H-furo(2,3-f)indole-3,4'-piperidin)-5-yl)-, hydrochloride (1:1)"", ""Spiro(2H-furo(2,3-f)indole-3(5H),4'-piperidine), 6,7-dihydro-1'-methyl-5-((2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)carbonyl)-, monohydrochloride"", ""(1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methanone hydrochloride"", ""(2'-Methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)(1'-methyl-6,7-dihydrospiro[furo[2,3-f]indole-3,4'-piperidin]-5(2H)-yl)methanone hydrochloride"", ""1'-methyl-5-{[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidinium] chloride"", 'SMR001254111', 'SR-01000075552', 'UNII-RTX59ZSB74', 'EU-0101173', 'MLS002172488', 'MLS006010774', 'C32H32N4O3.HCl', 'SCHEMBL6926494', 'SB 224289 (hydrochloride)', 'CHEMBL1256869', 'DTXSID9042627', 'BCP27864', '180084-26-8 (free acid)', 'HB1667', 'AKOS024427780', 'CS-7876', 'HY-101105A', 'NCGC00094430-01', ""1'-Methyl-5-[[2'-methyl-4'-(5-methyl-1 ,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl]-2,3,6, 7-tetrahydrospiro[furo[2,3-f]indole-3,4'-piperidine hydrochloride"", 'AC-27413', 'AC-36940', 'AS-16681', 'S-201', 'J-011498', 'J-011499', 'SR-01000075552-1', 'SR-01000075552-3', 'Q27133002', 'SB-224289A;SB-224289 hydrochloride; SB 224289 hydrochloride', ""(2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)(1'-methyl-6,7-dihydro-2H,5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)methanone hydrochloride"", ""(2'-Methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)(1'-methyl-6,7-dihydrospiro[furo[2,3-f]indole-3,4'-piperidin]-5(2H)-yl)methanonehydrochloride"", ""1'-Methyl-5-([2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl] carbonyl)-2,3,6,7-tetrahydro-spiro(furo[2,3-f]indole-3,4'-piperidine)"", ""1'-Methyl-5-[[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl]-2,3,6,7-tetrahydrospiro[furo[2,3-f]indole-3,4'-piperidine hydrochloride"", ""1'-methyl-5-{[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine] hydrochloride"", '180083-23-2', 'SB-224289 hydrochloride', '180084-26-8']"	520.247441	3.702530000000003	positive	mcebio	pluskal_mce_1D1_N21_id
GKWHICIUSVVNGX-MRXNPFEDSA-N	GKWHICIUSVVNGX	CN(C)C1CCc2c(C1)c1c(ccc(NC(=O)c3ccc(F)cc3)c1)[nH]2	CN(C)[C@@H]1CCc2c(C1)c1c(ccc(NC(=O)c3ccc(F)cc3)c1)[nH]2	LY 344864	['LY 344864', '186544-26-3', 'LY-344864', 'LY344864', 'N-[(6R)-6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide', 'CHEMBL1628565', 'SCHEMBL8110900', 'CHEBI:93683', 'DTXSID201134040', 'BCP06200', 'BDBM50590656', 'AKOS040745390', 'CS-1350', 'NCGC00370709-05', 'HY-13788', 'F84934', 'BRD-K95899059-003-01-0', 'Q27165377', '(R)-N-(3-(DIMETHYLAMINO)-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-6-YL)-4-FLUOROBENZAMIDE', '(R)-N-[3-Dimethylamino-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-4-fluorobenzamid', 'N-[(3R)-3-(Dimethylamino)-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-4-fluorobenzamide', 'BENZAMIDE, N-((3R)-3-(DIMETHYLAMINO)-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-6-YL)-4-FLUORO-', '1217756-94-9', 'LY 344864', 'LY 344864', '186544-26-3']	351.174691	3.005040000000001	positive	mcebio	pluskal_mce_1D1_N21_id
DMWVGXGXHPOEPT-UHFFFAOYSA-N	DMWVGXGXHPOEPT	COc1c(OC)cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2c1	COc1c(OC)cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2c1	179248-59-0	"['179248-59-0', 'Src Kinase Inhibitor I', 'Src Inhibitor 1', 'Src I1', '6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine', 'Src Inhibitor-1', '4-Quinazolinamine, 6,7-dimethoxy-N-(4-phenoxyphenyl)-', 'Src-l1', '6,7-dimethoxy-N-(4-phenoxyphenyl)-4-quinazolinamine', 'Src I 1', 'CHEMBL97771', ""4-(4'-PHENOXYANILINO)-6,7-DIMETHOXYQUINAZOLINE"", 'Src Kinase Inhibitor 1;Src-l1', 'CHEBI:78332', 'Src-I1', 'SKI-1', '6,7-Dimethoxy-N-(4-phenoxyphenyl)-', 'SRC-kinase-inhibitor-I', 'Src Kinase Inhibitor 1', 'Bionet1_003516', 'Oprea1_231056', 'GTPL6042', 'SCHEMBL1387206', 'HMS578L18', 'DTXSID50363056', 'HMS3229K19', 'HMS3414E03', 'HMS3678E03', 'BCP24909', 'EX-A1230', 'BDBM50095227', 'HSCI1_000234', 'MFCD01815300', 's6567', 'AKOS002350963', 'Src Inhibitor-1, >=98% (HPLC)', 'CCG-206789', 'CS-6178', 'KIN001-030', 'NCGC00370851-01', 'HY-101053', 'FT-0667227', 'Src Kinase Inhibitor I - CAS 179248-59-0', '11N-067', ""(4'-oxyphenyl-phenylamino)-6,7-dimethoxyquinazoline"", 'J-011437', 'BRD-K50495309-001-01-2', 'Q27088870', '(6,7-Dimethoxy-quinazolin-4-yl)-(4-phenoxy-phenyl)-amine', 'SKI', 'N-(4-Phenoxyphenyl)-6,7-dimethoxy-4-quinazolinamine', 'Src Kinase Inhibitor 1; Src-l1', '179248-59-0', 'Src Inhibitor 1', '179248-59-0']"	373.142641	2.1436200000000003	both	mcebio	pluskal_mce_1D1_N21_id
SDGJBAUIGHSMRI-UHFFFAOYSA-N	SDGJBAUIGHSMRI	CCC(=O)Nc1cc(Oc2nc(Nc3c(OC)cc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1	CCC(=O)Nc1cc(Oc2nc(Nc3c(OC)cc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1	WZ4003	['WZ4003', '1214265-58-3', 'WZ-4003', 'N-(3-((5-chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)oxy)phenyl)propionamide', 'N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide', 'CHEMBL4303523', 'WZ 4003', 'N-[3-[[5-chloro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]oxy]phenyl]-propanamide', 'C25H29ClN6O3', 'GTPL8047', 'DTXSID601110474', 'HMS3653E12', 'HMS3674E13', 'BCP09218', 'EX-A2485', 'BDBM50587675', 's7317', 'AKOS025142058', 'CCG-264737', 'CS-3258', 'NCGC00386309-05', 'NCGC00386309-07', 'AC-30128', 'AS-55863', 'HY-15802', 'WZ4003, >=98% (HPLC)', 'SW220181-1', 'F20676', 'A858198', 'EN300-20128562', 'Q27089237', 'N-(3-(5-chloro-2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yloxy)phenyl)propionamide', 'N-[3-[[5-Chloro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]oxy]phenyl]propanamide', 'N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}propanamide', 'N-3-[[5-Chloro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]oxy]phenyl]propanamide', 'A14312', 'WZ4003', 'WZ4003', '1214265-58-3']	496.198966	1.8651300000000008	both	mcebio	pluskal_mce_1D1_N21_id
FTBQORVNHOIASH-CKYFFXLPSA-N	FTBQORVNHOIASH	CCC1=CC2C(C1)CC2(CN)CC(=O)O	CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O	Mirogabalin	['Mirogabalin', '1138245-13-2', 'Mirogabalin [INN]', '2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid', '2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid', 'S7LK2KDM5U', 'Bicyclo(3.2.0)hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-', 'A-200-0700', 'A200-0700', 'UNII-S7LK2KDM5U', '((1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo(3.2.0)hept-3-en-6-yl)acetic acid', '[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid', '2-[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid', 'Mirogabalin [USAN:INN]', 'DS 5565', '[3H]mirogabalin', 'Bicyclo[3.2.0]hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-', 'mirogabalin-besylate', 'Mirogabalin (USAN/INN)', 'MIROGABALIN [USAN]', 'Mirogabalin (DS-5565)', 'MIROGABALIN [WHO-DD]', 'A 200-0700', 'GTPL8303', 'SCHEMBL1816421', 'CHEMBL3545125', 'GTPL12597', 'FTBQORVNHOIASH-CKYFFXLPSA-N', 'DTXSID001032301', 'AMY11272', 'BCP29010', 'EX-A1736', 's6632', 'AKOS032945006', 'CS-6008', 'DB11825', 'AC-29882', 'AS-73453', 'BM166964', 'HY-12650', 'NS00073364', 'D11203', 'EN300-20087478', 'Aminomethyl)-3-ethyl-bicyclo(3.2.0)hept-3-ene-6-acetic acid', '[(1r,5s,6s)-6-aminomethyl-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid', 'J3.545.546I', '[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hepta-3-ene-6-yl]acetic acid', 'DS5565', 'Mirogabalin', 'Mirogabalin', '1138245-13-2']	209.141579	1.7824000000000002	positive	mcebio	pluskal_mce_1D1_N21_id
QLYKJCMUNUWAGO-HXOBKFHXSA-N	QLYKJCMUNUWAGO	CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1	C[C@@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	Taranabant ((1R,2R)stereoisomer)	['Taranabant ((1R,2R)stereoisomer)', '701977-08-4', '701977-00-6', 'MK0364 (1R,2R)stereoisomer', 'N-[(2R,3R)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanamide', 'Taranabantracemate', '(1R,2R)-TARANABANT', 'Taranabant (1R,2R) stereoisomer', 'HY-10013B', 'AKOS032944968', 'CS-6116', 'MS-29576', 'F85484', 'Taranabant ((1R,2R)stereoisomer)', 'Taranabant ((1R,2R)stereoisomer)', '701977-08-4']	515.158739	5.6328300000000056	both	mcebio	pluskal_mce_1D1_N21_id
GIXWDMTZECRIJT-UHFFFAOYSA-N	GIXWDMTZECRIJT	O=C(O)C1=CC(=C(c2cc(C(=O)O)c(O)cc2)c2cc(C(=O)O)c(O)cc2)C=CC1=O	O=C(O)C1=CC(=C(c2cc(C(=O)O)c(O)cc2)c2cc(C(=O)O)c(O)cc2)C=CC1=O	aurintricarboxylic acid	"['aurintricarboxylic acid', '4431-00-9', 'Aluminon free acid', 'aurin tricarboxylic acid', 'NSC 4056', 'ATA', '5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid', 'NP9O8E29QW', ""5,5'-((3-Carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene)bis(2-hydroxybenzoic acid)"", 'MLS002153482', 'Benzoic acid, 5-((3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl)-2-hydroxy-', 'CHEBI:87397', 'NSC-4056', ""5,5'-(3-Carboxy-4-oxocyclohexa-2,5-dienylidenemethylene)di(salicylic acid)"", 'MFCD00011663', 'SMR000326731', '1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-', ""3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)"", '1,4-Cyclohexadiene-1-carboxylic acid, 3-[bis(3-carboxy-4-hydroxyphenyl)methylene]-6-oxo-', ""Benzoic acid, 3,3'-((3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene)bis(6-hydroxy-"", 'Benzoic acid, 5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-', 'NSC643698', 'SR-01000075661', 'EINECS 224-628-1', 'BRN 2228904', ""3,3'-[(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxybenzoic acid]"", 'Dupont ATA', ""3,3'-((3-CARBOXY-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYLENE)BIS(6-HYDROXYBENZOIC ACID)"", 'aurine tricarboxylic acid', 'Lopac-A-1895', 'UNII-NP9O8E29QW', 'Aurintricarboxylicacid(ATA)', 'chrome violet CG free acid', 'cid_2259', 'NSC4056ATA', 'Lopac0_000054', 'SCHEMBL98495', '4-10-00-04161 (Beilstein Handbook Reference)', 'SPECTRUM1505163', 'CHEMBL275938', 'DTXSID9063453', 'BDBM60996', 'NSC4056', 'GIXWDMTZECRIJT-UHFFFAOYSA-N', 'HMS3260K09', 'AMY25154', 'CAC 1098', 'Tox21_500054', 'AKOS015969706', 'AT15393', 'CCG-204149', 'LP00054', 'SDCCGSBI-0050042.P002', 'Dupont DA 639 (SD-095345)', 'NCGC00015040-01', 'NCGC00015040-02', 'NCGC00015040-03', 'NCGC00015040-04', 'NCGC00015040-05', 'NCGC00015040-06', 'NCGC00015040-08', 'NCGC00093568-01', 'NCGC00096052-01', 'NCGC00096052-02', 'NCGC00260739-01', '5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dienylidene)methyl ]-2-hydroxybenzoic acid', 'MS-27411', 'Aurintricarboxylic Acids (Technical Grade)', 'CP 005240', 'HY-122575', 'CS-0087159', 'EU-0100054', 'FT-0622509', 'NS00031410', 'A 1895', 'EN300-226544', 'Q4822390', 'SR-01000075661-1', 'SR-01000075661-7', 'Aurintricarboxylic acid, practical grade, >=85% (titration), powder', '5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid', '5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid', '5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid', '5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-hydroxybenzoic acid', '5-[(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(3-carboxy-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoic acid', 'Benzoic acid, 5-[(3-carboxy-4-hydroxyphenyl) (3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-', 'Aluminon', 'aurintricarboxylic acid', 'Aurintricarboxylic acid', '4431-00-9']"	422.063782	1.3023399999999998	missing	mcebio	pluskal_mce_1D1_N21_id
RYAMDQKWNKKFHD-JXMROGBWSA-N	RYAMDQKWNKKFHD	COc1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1	COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1	472981-92-3	"['472981-92-3', 'SB-366791', 'SB 366791', 'SB366791', ""4'-CHLORO-3-METHOXYCINNAMANILIDE"", 'N-(3-Methoxyphenyl)-4-chlorocinnamide', '(2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide', '(e)-3-(4-chlorophenyl)-n-(3-methoxyphenyl)acrylamide', '1649486-65-6', 'N-(3-methoxyphenyl)-4-chlorocinnamanilide', '3-(4-chlorophenyl)-N-(3-methoxyphenyl)-2-propenamide', 'E8EY4M2N4H', '(E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide', 'MFCD01033818', 'N-(4-Methoxyphenyl)-4-chlorocinnamamide', '2-Propenamide, 3-(4-chlorophenyl)-N-(3-methoxyphenyl)-', '(2E)-3-(4-Chlorophenyl)-N-(3-methoxyphenyl)-2-propenamide', '2-Propenamide, 3-(4-chlorophenyl)-N-(3-methoxyphenyl)-, (2E)-', 'SB-366,791', 'UNII-E8EY4M2N4H', '3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide', 'CHEMBL122413', 'GTPL4309', 'BDBM20488', 'CHEBI:93038', 'HMS3412N03', 'HMS3676N03', 'HMS3886F08', 'BCP17766', 'EX-A1109', 'XTA98192', 's8238', 'AKOS002529706', '4-CHLORO-3-METHOXYCINNAMANILIDE', 'CCG-267355', 'CS-5658', 'ES-0017', 'NCGC00025231-02', 'AC-32678', 'HY-12245', 'SB-366791, >=98% (HPLC), powder', '3-(4-Chlorophenyl)-N-(3-methoxyphenyl)acrylamide', 'A900888', 'SB366791 (SB-366791)', 'SR-01000597592', 'SR-01000597592-1', 'BRD-K59331372-001-01-2', 'Q27088723', '(E)-3-(4-CHLOROPHENYL)-N-(3-METHOXYPHENYL)-2-PROPENAMIDE', 'ZEI', 'STK202522', '(E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide.', '472981-92-3', 'SB-366791', '472981-92-3']"	287.071306	3.1027700000000014	both	mcebio	pluskal_mce_1D1_N22_id
OBLNWSCLAYSJJR-UHFFFAOYSA-N	OBLNWSCLAYSJJR	NC1=C(Cl)C(=O)c2ccccc2C1=O	NC1=C(Cl)C(=O)c2ccccc2C1=O	2797-51-5	['2797-51-5', 'Quinoclamine', '2-Amino-3-chloro-1,4-naphthoquinone', '2-amino-3-chloronaphthalene-1,4-dione', 'Quinoclamin', 'ACNQ', 'Mogeton', '06K-Quinone', 'O 6K-quinone', 'Mogeton granule', 'Mogeton G', '1,4-Naphthalenedione, 2-amino-3-chloro-', 'Quinoclamine [ISO]', 'NSC 3910', '2-Amino-3-chloronaphthoquinone', '1,4-Naphthoquinone, 2-amino-3-chloro-', '2-Chloro-3-amino-1,4-naphthoquinone', '06K-50W', 'NSC 642009', 'MFCD00001680', '06K', '2-amino-3-chloro-1,4-dihydronaphthalene-1,4-dione', 'JN6NK7K14F', 'MLS002701536', 'CHEBI:81849', 'NSC3910', 'NSC-3910', 'NSC642009', 'NSC-642009', 'Quinoclamine 100 microg/mL in Acetone', '2-Amino-3-chloro-[1,4]naphthoquinone', 'EINECS 220-529-2', 'UNII-JN6NK7K14F', 'BRN 2094762', 'QUINOCLAMINE [MI]', '1, 2-amino-3-chloro-', 'SCHEMBL119489', 'Quinoclamine pound>>Quinoclamin', 'CHEMBL156959', 'DTXSID1041390', 'OBLNWSCLAYSJJR-UHFFFAOYSA-', 'WLN: L66 BV EVJ CZ DG', 'BCP21702', 'CAA79751', 'DNDI1416924', '3-Chloro-2-amino-1,4-naphthoquinone', 'AKOS000108631', 'DS-0569', 'RTI1218-1-1', '2-amino-3-chloro-naphthalene-1,4-dione', 'NCI60_014211', 'SMR001565137', 'SY047011', 'HY-121632', '2-azanyl-3-chloranyl-naphthalene-1,4-dione', 'A1288', 'BB 0218018', 'CS-0082921', 'FT-0611049', 'NS00006275', 'EN300-29644', '2-AMINO-3-CHLORO-1,4-NAPHTHALENEDIONE', 'C18584', 'E78086', 'Quinoclamine, PESTANAL(R), analytical standard', 'A819269', '2-amino-3-chloro-1,4-dihydro-1,4-dioxonaphthalene', 'Q2123248', 'W-107083', '2-amino-3-chloro-1,4-dihydro-1,4-dioxo-naphthalene', 'Z57178974', 'InChI=1/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2', 'Butanedioic acid,4-dihydro-1,4-dioxo- 2-naphthalenyl)amino]1,2-dioxo]ethyl]-3-oxo-, dimethyl ester', 'STK260051', 'DB-080905', '2797-51-5', 'Quinoclamine', '2797-51-5']	207.008706	1.36528	missing	mcebio	pluskal_mce_1D1_N22_id
GRGDWLDSVPJEJU-UHFFFAOYSA-N	GRGDWLDSVPJEJU	Cc1cc(-n2sc3c(ccc(F)c3)c2=O)c(C)cc1	Cc1cc(-n2sc3c(ccc(F)c3)c2=O)c(C)cc1	727664-91-7	['727664-91-7', '2-(2,5-dimethylphenyl)-6-fluoro-2,3-dihydro-1,2-benzothiazol-3-one', 'MLS0315771', '2-(2,5-dimethylphenyl)-6-fluoro-1,2-benzothiazol-3-one', 'MLS-0315771.0002', 'C15H12FNOS', 'CHEMBL1725120', 'SCHEMBL25293413', 'BDBM46060', 'CHEBI:94259', 'cid_1510389', 'GRGDWLDSVPJEJU-UHFFFAOYSA-N', 'HMS3741A11', 'CEB66491', 'AKOS040742162', 'MS-23880', 'HY-112945', 'CS-0069703', 'EN300-155714', 'MLS-0315771.0001', 'BRD-K67258146-001-01-2', 'Q27166057', 'Z1624971579', '2-(2,5-dimethylphenyl)-6-fluoranyl-1,2-benzothiazol-3-one', '1,2-Benzisothiazol-3(2H)-one, 2-(2,5-dimethylphenyl)-6-fluoro-', '727664-91-7', 'MLS0315771', '727664-91-7']	273.062363	3.9801800000000025	positive	mcebio	pluskal_mce_1D1_N22_id
AXFLRXAQPCLTEA-UHFFFAOYSA-N	AXFLRXAQPCLTEA	S=P1(c2ccccc2)Nc2ccccc2O1	S=P1(c2ccccc2)Nc2ccccc2O1	FW1256	['FW1256', '117089-08-4', '2-Phenyl-1,3,2-benzooxazaphosphole-2(3H)-thione', '2-phenyl-3H-benzo[d][1,3,2]oxazaphosphole 2-sulfide', '2-phenyl-2-sulfanylidene-3H-1,3,2lambda5-benzoxazaphosphole', 'CHEMBL3604873', 'AKOS040741775', 'HY-121955', 'CS-0083756', 'FW1256', 'FW1256', '117089-08-4']	247.022072	2.2828800000000005	missing	mcebio	pluskal_mce_1D1_N22_id
VZUKTQVJGAPOKJ-UHFFFAOYSA-N	VZUKTQVJGAPOKJ	OCCNCc1cc(OCc2ccc(F)cc2)c(OCc2ccc(F)cc2)cc1	OCCNCc1cc(OCc2ccc(F)cc2)c(OCc2ccc(F)cc2)cc1	2-((3,4-Bis((4-fluorobenzyl)oxy)benzyl)amino)ethan-1-ol	['2-((3,4-Bis((4-fluorobenzyl)oxy)benzyl)amino)ethan-1-ol', '2375193-42-1', 'XRK3F2 freebase', 'CHEMBL4651196', 'SCHEMBL17481538', '2375193-43-2', 'XRK3F2', '2-((3,4-Bis((4-fluorobenzyl)oxy)benzyl)amino)ethanol hydrochloride', '2-[[3,4-bis[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol;hydrochloride', 'C23H24ClF2NO3', 'CHEMBL4643149', 'MFCD31812777', 's8756', 'AKOS037649351', 'BS-18104', 'HY-112904', 'CS-0067903', 'D80186', '2-((3,4-Bis((4-fluorobenzyl)oxy)benzyl)amino)ethanolhydrochloride', '2-((3,4-Bis((4-fluorobenzyl)oxy)benzyl)amino)ethan-1-ol', 'XRK3F2', '2375193-43-2']	399.1646	3.115750000000002	negative	mcebio	pluskal_mce_1D1_N22_id
LJCANTASZGYJLG-UHFFFAOYSA-N	LJCANTASZGYJLG	CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2	CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2	MBQ-167	['MBQ-167', '2097938-73-1', '9-Ethyl-3-(5-phenyl-1H-1,2,3-triazol-1-yl)-9H-carbazole', '9-ethyl-3-(5-phenyltriazol-1-yl)carbazole', 'RRY5XN588Q', '9H-Carbazole, 9-ethyl-3-(5-phenyl-1H-1,2,3-triazol-1-yl)-', 'HY-112842', 'UNII-RRY5XN588Q', 'SCHEMBL19514489', 'MBQ-?167', 'XID93873', 's8749', 'AKOS032946372', 'BS-15944', 'CS-0066907', 'D71171', 'A934842', '1-(9-ethyl-9h-carbazol-3-yl)-5-phenyl-1h-1,2,3-triazole', 'A16808', 'MBQ-167', 'MBQ-167', '2097938-73-1']	338.153147	3.635230000000002	positive	mcebio	pluskal_mce_1D1_N22_id
HHVOOJDLCVOLKI-VWLOTQADSA-N	HHVOOJDLCVOLKI	COC(=O)C(Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1	COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1	TRPM8 antagonist 2	['TRPM8 antagonist 2', '259674-19-6', 'Methyl Na,Na-dibenzyl-L-tryptophanate', 'TRPM8 antagonist', 'CHEMBL4295040', 'methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate', 'TQR1202', 'EX-A3250', 'HVN74196', 'BDBM50465610', 'AKOS040758789', 'BS-46408', 'HY-112430', 'CS-0046046', 'S0174', 'E73431', '(S)-methyl 2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate', 'TRPM8 antagonist 2', 'TRPM8 antagonist 2', '259674-19-6']	398.199428	4.361850000000004	positive	mcebio	pluskal_mce_1D1_N22_id
CYPGNVSXMAUSJY-CXUHLZMHSA-N	CYPGNVSXMAUSJY	N=C(N)c1cccc2c1CCC2=NN=C(N)N	N=C(N)c1cccc2c1CC/C2=N\N=C(N)N	Sardomozide	"['Sardomozide', '4-Aiah', '149400-88-4', 'Sardomozide [INN]', 'SAM486A', 'SAM 486A', 'Cgp 48664', 'CEB05S0B9I', '(1E)-1-(diaminomethylidenehydrazinylidene)-2,3-dihydroindene-4-carboximidamide', ""4-amidinoindan-1-one 2'-amidinohydrazone"", 'CGP-48664A', '(E)-2-(4-carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazinecarboximidamide', 'Sardomozide chloride', 'Hydrazinecarboximidamide, 2-(4-(aminoiminomethyl)-2,3-dihydro-1H-inden-1-ylidene)-', ""4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE"", '1443105-76-7', 'CHEMBL1202793', '138794-73-7', 'UNII-CEB05S0B9I', 'CGP48664', 'CGP-48664', 'Urea azine with 1-oxo-4-indancarboxamidine', 'CHEMBL65789', 'SCHEMBL19379381', 'BDBM50368644', '(E)-1-((Diaminomethylene)hydrazono)-2,3-dihydro-1H-indene-4-carboximidamide', 'AKOS016000728', 'AKOS016004846', 'AKOS040737423', 'HY-13746', ""4-amidinoindan-1-one 2/'-amidinohydrazone"", 'CS-0007772', 'A926062', '(1E)-1-(carbamimidoylhydrazono)indane-4-carboxamidine', '(2E)-2-(4-carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazinecarboximidamide', '4-(AMINOIMINOMETHYL)-2,3-DIHYDRO-1H-INDEN-1-ONE-DIAMINOMETHYLENEHYDRAZONE', 'Sardomozide dihydrochloride', 'Sardomozide 2HCl', 'OEH39O5H7C', 'Cgp 48664A', '(1E)-1-(diaminomethylidenehydrazinylidene)-2,3-dihydroindene-4-carboximidamide;dihydrochloride', '2-(4-Carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazine-1-carboximidamide dihydrochloride', 'UNII-OEH39O5H7C', 'SCHEMBL5253553', 'CGP48664A', 'Sardomozide 2HCl;CGP 48664A', 'HY-13746B', 'MS-24377', 'CS-0028219', '2-(4-Carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazinecarboximidamide dihydrochloride', '2-(4-Carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazine-1-carboximidamidedihydrochloride', 'HYDRAZINECARBOXIMIDAMIDE, 2-(4-(AMINOIMINOMETHYL)-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)-, HYDROCHLORIDE (1:2)', 'Sardomozide', 'Sardomozide dihydrochloride', '138794-73-7']"	230.127994	-0.2697599999999994	positive	mcebio	pluskal_mce_1D1_N22_id
LSFLAQVDISHMNB-UHFFFAOYSA-N	LSFLAQVDISHMNB	Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCCC4)C3)c2ncn1	Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCCC4)C3)c2ncn1	NVP-ADW742	['NVP-ADW742', '475488-23-4', '475489-15-7', 'ADW-742', 'ADW742', 'cis-NVP-ADW742', '5-(3-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine', 'GSK 621659A', 'GSK-552602A', 'NVP ADW 742', 'CHEMBL399021', 'MXS2N5862L', '5-(3-(Benzyloxy)phenyl)-7-((1r,3r)-3-(pyrrolidin-1-ylmethyl)-cyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '5-(3-(benzyloxy)phenyl)-7-((1r,3r)-3-(pyrrolidin-1-ylmethyl)cyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '5-(3-(Benzyloxy)phenyl)-7-(cis-3-(pyrrolidin-1-ylmethyl)cyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '5-(3-Benzyloxyphenyl)-7-[trans-3-[(pyrrolidin-1-yl)methyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '7H-Pyrrolo(2,3-d)pyrimidin-4-amine, 5-(3-(phenylmethoxy)phenyl)-7-(trans-3-(1-pyrrolidinylmethyl)cyclobutyl)-', 'UNII-MXS2N5862L', 'Kinome_2540', 'SCHEMBL95142', 'SCHEMBL1983470', 'SCHEMBL1983472', 'CHEMBL1988370', 'DTXSID70431367', 'NVP-ADW742;ADW-742', 'HMS3654M17', 'BCP25985', 'EX-A2114', 'GSK 552602A', 'BDBM50219355', 'GSK-552602-A', 'NSC767746', 's1088', 'ADW742;GSK 552602A', 'AKOS024458545', 'AKOS026750356', 'BCP9001005', 'CCG-269275', 'CS-0450', 'NSC-767746', 'SB19377', 'NCGC00346485-01', 'NCGC00386129-03', 'AC-32801', 'AS-56233', 'HY-10252', 'FT-0698450', 'FT-0707043', 'SW219932-1', 'C15838', 'J-516157', 'BRD-K15179513-001-01-8', 'Q27284280', '5-(3-(benzyloxy)phenyl)-7-(3-(pyrrolidin-1-ylmethyl)cyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '5-(3-Benzyloxyphenyl)-7-[trans-3-[(pyrrolidin-1-yl)methyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine/NVP-ADW742', '5-[3-(Phenylmethoxy)phenyl]-7-[trans-3-(1-pyrrolidinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'ADW', 'DA-42361', 'DB-070828', 'ADW742; GSK 552602A; ADW', 'NVP-ADW742', 'NVP-ADW742', '475488-23-4']	453.252861	3.6002300000000025	positive	mcebio	pluskal_mce_1D1_N22_id
KYRVNWMVYQXFEU-UHFFFAOYSA-N	KYRVNWMVYQXFEU	COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1	COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1	nocodazole	['nocodazole', '31430-18-9', 'Oncodazole', 'R 17934', 'Nocodazolum', 'Nocodazol', 'NSC 238159', 'NSC-238159', 'R 17,934', 'C14H11N3O3S', 'Methyl N-[6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate', 'Methyl 5-(2-thenoyl)-2-benzimidazolecarbamate', 'methyl (5-(thiophene-2-carbonyl)-1H-benzo[d]imidazol-2-yl)carbamate', 'R-17934', 'Methyl N-(5-thenoyl-2-benzimidazolyl)carbamate', 'Methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate', 'N-(5-(2-Thenoyl)-2-benzimidazolyl)carbamic acid methyl ester', 'NSC238159', 'Methyl (5-(2-thienylcarbonyl))-1H-benzimidazole-2-ylcarbamate', '2-Benzimidazolecarbamic acid, 5-(2-thienylcarbonyl)-, methyl ester', 'CHEMBL9514', 'MLS001164242', 'SH1WY3R615', '2-Benzimidazolecarbamic acid, 5-(2-thenoyl)-, methyl ester', 'DTXSID9031800', 'CHEBI:34892', 'Methyl (5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)carbamate', 'methyl (6-(thiophene-2-carbonyl)-1H-benzo[d]imidazol-2-yl)carbamate', 'Carbamic acid, (5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-, methyl ester', 'Carbamic acid, (5-(2-thienylcarbonyl)-1H-benzimidazole-2-yl)-, methyl ester', 'MFCD00005588', 'NCGC00015647-05', 'Nocidazole', 'SMR000326904', 'CAS-31430-18-9', '[5-(2-Thienylcarbonyl)-1H-benzimidazol-2-yl]-carbamic acid methyl ester', 'Methyl 5-(2-thienoyl)-2-benzimidazolecarbamate', 'DTXCID7011800', '2-Benzimidazolecarbamic acid, 5-(2-thienoyl)-, methyl ester', 'Methyl [5-(2-thienylcarbonyl)-1H- benzimidazol-2-yl]carbamate', 'N-(5-(2-Thienoyl)-2-benzimidazolyl)carbamic acid methyl ester', 'methyl N-[5-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]carbamate', 'Nocodazole [USAN:INN]', 'Nocodazol [INN-Spanish]', 'Nocodazolum [INN-Latin]', 'Carbamic acid, [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]-, methyl ester', 'R17934', 'SR-01000075979', 'EINECS 250-626-5', 'NSC 238 159', 'UNII-SH1WY3R615', 'Nococazole', 'Methyl(5-(2-thienylcarbonyl))-1H-benzimidazole-2-yl carbamate', 'Methyl[5-(2-thienylcarbonyl)]-1H-benzimidazole-2-yl carbamate', 'N-[5-(2-Thenoyl)-2-benzimidazolyl]carbamic acid methyl ester', 'N-[5-(2-Thienoyl)-2-benzimidazolyl]carbamic acid methyl ester', '(5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-carbamic acid methyl ester', 'NZO', 'Prestwick_359', 'Tocris-1228', '3ee2', 'NOCODAZOLE [INN]', 'METHYL-(5-[2-THIENYLCARBONYL]-1H-BENZIMIDAZOL-2YL)CARBAMATE', 'Nocodazole (USAN/INN)', 'Prestwick0_000100', 'Prestwick1_000100', 'Prestwick2_000100', 'Prestwick3_000100', 'Spectrum3_001768', 'Spectrum4_001060', 'Lopac-M-1404', 'NOCODAZOLE [USAN]', 'ChemDiv1_000089', 'Probes1_000012', 'Probes1_000176', 'Probes2_000086', 'Probes2_000148', 'UPCMLD-DP111', 'Cambridge id 5175348', 'cid_4122', 'SCHEMBL9477', 'Lopac0_000733', 'Oprea1_483899', 'Oprea1_741554', 'BSPBio_000060', 'BSPBio_000982', 'BSPBio_003235', 'CBDivE_004971', 'CBDivE_008428', 'KBioGR_000322', 'KBioGR_001360', 'KBioSS_000322', 'MLS000860046', 'BIDD:GT0494', 'SPECTRUM1503266', 'SPBio_001999', 'BPBio1_000066', 'UPCMLD-DP111:001', 'BCBcMAP01_000161', 'BDBM97233', 'HMS587E01', 'KBio2_000322', 'KBio2_002890', 'KBio2_005458', 'KBio3_000643', 'KBio3_000644', 'KBio3_002735', 'KYRVNWMVYQXFEU-UHFFFAOYSA-N', 'Bio1_000461', 'Bio1_000950', 'Bio1_001439', 'Bio2_000331', 'Bio2_000811', 'HMS1362B03', 'HMS1568C22', 'HMS1792B03', 'HMS1922O09', 'HMS1990B03', 'HMS2094G13', 'HMS2095C22', 'HMS2235E18', 'HMS3262C08', 'HMS3267F03', 'HMS3403B03', 'HMS3412A10', 'HMS3604E13', 'HMS3656J06', 'HMS3676A10', 'HMS3712C22', 'Pharmakon1600-01503266', 'BCP07558', 'EX-A5289', 'methyl [6-(thiophen-2-ylcarbonyl)-1H-benzimidazol-2-yl]carbamate', 'Tox21_110189', 'Tox21_500733', 'HB3999', 'NSC759882', 's2775', 'Nocodazole, >=99% (TLC), powder', 'AKOS000538825', 'AKOS015901529', 'Tox21_110189_1', 'API0003615', 'CCG-101240', 'CCG-208075', 'CP-0076', 'CS-1893', 'DB08313', 'LP00733', 'NSC-759882', 'SB19455', 'SDCCGSBI-0050711.P003', 'IDI1_002086', 'QTL1_000062', 'SMP2_000261', 'NCGC00015647-01', 'NCGC00015647-02', 'NCGC00015647-03', 'NCGC00015647-04', 'NCGC00015647-06', 'NCGC00015647-07', 'NCGC00015647-08', 'NCGC00015647-09', 'NCGC00015647-10', 'NCGC00015647-11', 'NCGC00015647-12', 'NCGC00015647-13', 'NCGC00015647-14', 'NCGC00015647-15', 'NCGC00015647-18', 'NCGC00015647-33', 'NCGC00025058-01', 'NCGC00025058-02', 'NCGC00025058-03', 'NCGC00025058-04', 'NCGC00025058-05', 'NCGC00025058-06', 'NCGC00025058-07', 'NCGC00025058-08', 'NCGC00025058-09', 'NCGC00025058-10', 'NCGC00261418-01', 'AC-25615', 'AM807900', 'HY-13520', 'NCI60_001911', 'SBI-0050711.P002', 'EU-0100733', 'FT-0660415', 'N1138', 'NS00029092', 'SW102861-5', 'D05197', 'M 1404', '4-HYDROXY-3-IODO-BIPHENYL-4-CARBONITRILE', 'R17,934', 'Q2506092', 'SR-01000075979-1', 'SR-01000075979-3', 'SR-01000075979-6', 'SR-01000075979-9', 'W-202288', 'BRD-K12539581-001-06-2', 'BRD-K12539581-001-14-6', '2-Benzimidazolecarbamic acid, 5-(2-thenoyl)-, methyl ester (8CI)', 'methyl N-(6-thiophen-2-ylcarbonyl-1H-benzimidazol-2-yl)carbamate', 'N-[6-(2-thenoyl)-1H-benzimidazol-2-yl]carbamic acid methyl ester', '[[5-(2-Thienylcarbonyl)-1H-benzimidazol-2-yl]]carbamic acid methyl ester', '[5-(2-Thienylcarbonyl)-1H-benzimidazol-2-yl]carbonic acid, methyl ester', 'carbamic acid, [6-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]-, methyl ester', 'Carbamic acid, N-[5-(2-thenoyl)-1H-benzimidazol-2-yl]-, methyl ester', 'METHYL N-[6-(2-THIENYLCARBONYL)-1H-1,3-BENZIMIDAZOL-2-YL]CARBAMATE', '[5-(Thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester', 'Carbamic acid, [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]-, methyl ester (9CI)', 'Carbamic acid, N-[6-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]-, methyl ester', 'N-[6-[oxo(thiophen-2-yl)methyl]-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'NW6', 'STK832483', 'methyl 6-(thien-2-ylcarbonyl)-1H-benzimidazol-2-ylcarbamate', 'Oncodazole; R17934', 'nocodazole', 'Nocodazole', '31430-18-9']	301.052112	2.11525	both	mcebio	pluskal_mce_1D1_N22_id
KIZUBVPJNPVIIN-UHFFFAOYSA-N	KIZUBVPJNPVIIN	N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1	N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1	TUG-770	['TUG-770', '1402601-82-4', '3-(4-((2-(cyanomethyl)phenyl)ethynyl)-2-fluorophenyl)propanoic acid', '3-[4-[2-[2-(cyanomethyl)phenyl]ethynyl]-2-fluorophenyl]propanoic acid', 'CHEMBL2386353', 'TUG770', '3-(4-{[2-(Cyanomethyl)phenyl]ethynyl}-2-fluorophenyl)propanoic acid', '3-(4-{2-[2-(cyanomethyl)phenyl]ethynyl}-2-fluorophenyl)propanoic acid', 'C19H14FNO2', 'GTPL6483', 'SCHEMBL12983515', 'DTXSID90735197', 'TUG 770', 'BCP07966', 'BDBM50434295', 'AKOS030235391', 'CS-1524', 'HY-15697', 'MS-24451', 'FT-0722551', 'F84961', 'A857381', 'Q27089036', '4-[2-[2-(Cyanomethyl)phenyl]ethynyl]-2-fluorobenzenepropanoic acid', 'DA-45349', 'A12994', 'TUG-770', 'TUG-770', '1402601-82-4']	307.100857	3.089940000000001	negative	mcebio	pluskal_mce_1D1_N23_id
QTQMRBZOBKYXCG-MHZLTWQESA-N	QTQMRBZOBKYXCG	CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1	CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1	GW1929	['GW1929', '196808-24-9', 'GW-1929', 'GW 1929', '(S)-2-(2-benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid', 'UNII-X8S066WKF4', 'X8S066WKF4', 'CHEMBL434063', 'CHEBI:79992', 'L-Tyrosine, N-(2-benzoylphenyl)-O-(2-(methyl-2-pyridinylamino)ethyl)-', 'N-(2-Benzoylphenyl)-O-[2-(methyl-2-pyridinylamino)ethyl]-L-tyrosine', '(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid', '(S)-2-((2-Benzoylphenyl)amino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid', 'SR-01000076210', 'N-(2-BENZOYLPHENYL)-O-(2-(METHYL-2-PYRIDINYLAMINO)ETHYL)-L-TYROSINE', 'Tocris-1664', 'Lopac-G-5668', '(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid', 'Lopac0_000500', 'GTPL2703', 'SCHEMBL2642975', 'DTXSID9043803', 'N-(2-Benzoyl phenyl)-L-tyrosine', 'WHA80824', 'BDBM50085048', 'HB3921', 'AKOS000282926', 'CCG-204591', 'CS-1404', 'NCGC00015475-01', 'NCGC00025251-01', 'NCGC00025251-02', 'NCGC00025251-03', '196808-23-8', 'AS-77477', 'HY-15655', 'EU-0100500', 'F84943', 'A911407', 'J-012723', 'SR-01000076210-1', 'SR-01000076210-3', 'SR-01000076210-5', 'GW1929 - CAS 196808-24-9', 'Q27077937', 'N-(2-Benzoylphenyl)-O-[2-(methyl-2-pyridinylamino)ethyl]-L-tyrosine;', '(2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]propanoic acid', '(S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyridin-2-yl-amino)-ethoxy]-phenyl}-propionic acid', '2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyridin-2-yl-amino)-ethoxy]-phenyl}-propionic acid', 'N-(2-Benzoylphenyl)-O-[2-(methyl-2-pyridinylamino)ethyl]-L-tyrosine hydrate', 'GW1929', 'GW1929', '196808-24-9']	495.215806	3.5478400000000017	both	mcebio	pluskal_mce_1D1_N23_id
DVQOPNIPUIOXHU-UHFFFAOYSA-N	DVQOPNIPUIOXHU	Cc1nn(-c2nc(Nc3ccc(Cl)cc3)c3ncn(C)c3n2)c(C)c1	Cc1nn(-c2nc(Nc3ccc(Cl)cc3)c3ncn(C)c3n2)c(C)c1	1063331-94-1	['1063331-94-1', 'N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-9-methyl-9H-purin-6-amine', 'ns13001', 'N-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-9-methylpurin-6-amine', 'DVQOPNIPUIOXHU-UHFFFAOYSA-N', 'NS-13001', 'SCHEMBL183176', 'GTPL9316', 'BCP15598', 'EX-A4859', 'MFCD26097265', 'AKOS025396390', '(4-chloro-phenyl)-[2-(3,5-dimethyl-pyrazol-1-yl)-9-methyl-9H-purin-6-yl]-amine', 'NS13001;NS13001', 'AC-36675', 'AS-48591', 'HY-102070', 'CS-0022948', 'F51669', 'A925118', '1063331-94-1', 'NS13001', '1063331-94-1']	353.115571	2.07377	positive	mcebio	pluskal_mce_1D1_N23_id
QGAMAWMLTUNPAB-UHFFFAOYSA-N	QGAMAWMLTUNPAB	Cn1ncc2c1-c1c(Oc3ccc(OCc4nc5ccccc5cc4)cc3)sc(C(N)=O)c1CC2	Cn1ncc2c1-c1c(Oc3ccc(OCc4nc5ccccc5cc4)cc3)sc(C(N)=O)c1CC2	TD-198946	['TD-198946', '364762-86-7', '1-methyl-8-[4-(quinolin-2-ylmethoxy)phenoxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide', '1-Methyl-8-(4-(quinolin-2-ylmethoxy)phenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazole-6-carboxamide', 'CID 9826550', 'SCHEMBL7040357', 'QGAMAWMLTUNPAB-UHFFFAOYSA-N', 'AKOS037515542', 'CS-6860', '4,5-Dihydro-1-methyl-8-[4-(2-quinolylmethyloxy)phenoxy]-1H-thieno[3,4-g]indazole-6-carboxamide', 'HY-15642', 'MS-28973', 'TD198946', 'TD 198946', 'N16903', 'TD 198946;TD198946', 'TD-198946', 'TD-198946', '364762-86-7']	482.141262	2.851090000000001	positive	mcebio	pluskal_mce_1D1_N23_id
MLESJYFEMSJZLZ-MAAOGQSESA-N	MLESJYFEMSJZLZ	CC(C)C(=O)OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1OC(=O)C(C)C	CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C	Mericitabine	"['Mericitabine', '940908-79-2', 'R-7128', 'R7128', 'PSI 6130 diisobutyrate', 'RG7128', 'RO-5024048', 'RG 7128', ""3',5'-Diisobutyryl PSI 6130"", 'R 7128', 'RG-7128', 'TA63JX8X52', ""2'-Deoxy-2'-fluoro-2'-C-methylcytidine diisobutyrate"", 'RO5024048', '(2R,3R,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-4-fluoro-2-((isobutyryloxy)methyl)-4-methyltetrahydrofuran-3-yl isobutyrate', ""2'-Fluoro-2'-methyl-3',5'-diisobutyryldeoxycytidine"", ""Cytidine, 2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-bis(2-methylpropanoate), (2'R)-"", 'Mericitabine [USAN:INN]', 'UNII-TA63JX8X52', '[(2R,3R,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate', 'Mericitabine [INN]', 'RG 7128;R-7128;PSI 6130 diisobutyrate', 'Mericitabine (USAN/INN)', 'MERICITABINE [USAN]', 'R-4048', 'MERICITABINE [WHO-DD]', 'SCHEMBL811260', 'PSI6130 DIISOBUTYRATE', 'CHEMBL562967', 'DTXSID201025655', 'BCP13789', 'EX-A5262', 'AKOS027314064', 'CS-0596', 'DB12045', ""3',5'-DIISOBUTYRYL PSI6130"", 'NCGC00379064-01', 'HY-10240', 'MS-26769', 'NS00072149', 'D10477', 'F84599', 'RG 7128; Mericitabine; PSI 6130 diisobutyrate', 'Q21099044', 'R-7128,CAS:940908-79-2', ""2'.ALPHA.-FLUORO-2'.BETA.-METHYL-3',5'-DIISOBUTYRYLDEOXYCYTIDINE"", ""(2'R)- 2'-Deoxy-2'-fluoro-2'-methylcytidine 3',5'-bis(2-methylpropanoate)"", '[(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate', 'RG 7128; R-7128; PSI 6130 diisobutyrate', 'Mericitabine', 'Mericitabine', '940908-79-2']"	399.180564	1.7373799999999997	negative	mcebio	pluskal_mce_1D1_N23_id
RAHBGWKEPAQNFF-UHFFFAOYSA-N	RAHBGWKEPAQNFF	CC1(C)CNc2c1ccc(NC(=O)c1c(NCc3ccncc3)nccc1)c2	CC1(C)CNc2c1ccc(NC(=O)c1c(NCc3ccncc3)nccc1)c2	Motesanib	['Motesanib', '453562-69-1', 'AMG 706', 'AMG-706', 'N-(3,3-dimethylindolin-6-yl)-2-(pyridin-4-ylmethylamino)nicotinamide', 'AMG706', 'N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide', 'Motesanib [USAN]', 'N-(2,3-Dihydro-3,3-dimethyl-1H-indol-6-yl)-2-[(4-pyridinylmethyl)amino]-3-pyridinecarboxamide', 'U1JK633AYI', 'CHEBI:51098', 'Motesanib (USAN)', '453562-69-1 (free base)', 'N-(3,3-dimethylindolin-6-yl)-2-((pyridin-4-ylmethyl)amino)nicotinamide', 'N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-((4-pyridinylmethyl)amino)-3-pyridinecarboxamide', 'N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide', 'N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4- ylmethyl)amino]pyridine-3-carboxamide', '3-Pyridinecarboxamide, N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-((4-pyridinylmethyl)amino)-', 'Motesanib [USAN:INN]', 'UNII-U1JK633AYI', 'N-(3,3-Dimethyl-2,3-dihydro-1H-indol-6-yl)-2-((pyridin-4-ylmethyl)amino)pyridine-3-carboxamide', 'AMG706/ Motesanib', 'MOTESANIB [INN]', 'MOTESANIB [MI]', 'Motesanib (AMG-706)', 'MOTESANIB [MART.]', 'MOTESANIB [WHO-DD]', 'SCHEMBL187470', 'CHEMBL572881', 'GTPL5660', 'BDBM24773', 'DTXSID10196488', 'EX-A487', 'cid_11667893', 'BCPP000407', 'HMS3244A09', 'HMS3244A10', 'HMS3244B09', 'HMS3265G19', 'HMS3265G20', 'HMS3265H19', 'HMS3265H20', 'BCP01982', 'MFCD10567689', 'NSC760843', 'NSC800801', 's5793', 'AKOS005146333', 'BCP9000289', 'DB05575', 'EX-8571', 'NSC-760843', 'NSC-800801', 'SB14621', 'NCGC00263205-01', 'NCGC00263205-06', 'AC-32664', 'AS-16212', 'HY-10228', 'FT-0706483', 'NS00071589', 'PA-11667893', 'A19395', 'D06678', 'J-522983', 'Q6917202', 'BRD-K99616396-316-01-2', 'N-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)nicotinamide', 'N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)-3-pyridinecarboxamide', 'N-(3,3-DIMETHYL-2,3-DIHYDRO-1H-INDOL-6-YL)-2-((PYRIDIN-4-YLMETHYL)AMINO)NICOTINAMIDE', 'AMG 706; AMG-706', 'AMG 706;', 'Motesanib', 'Motesanib', '453562-69-1']	373.19026	2.7381400000000005	both	mcebio	pluskal_mce_1D1_N23_id
TYNBFJJKZPTRKS-UHFFFAOYSA-N	TYNBFJJKZPTRKS	CN(C)c1c2cccc(S(N)(=O)=O)c2ccc1	CN(C)c1c2cccc(S(N)(=O)=O)c2ccc1	Dansylamide	['Dansylamide', '1431-39-6', '5-(dimethylamino)naphthalene-1-sulfonamide', '5-Dimethylaminonaphthalene-1-sulfonamide', '5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE', '5-DIMETHYLAMINO-1-NAPHTHALENESULFONAMIDE', '1-Naphthalenesulfonamide, 5-(dimethylamino)-', 'ZUZ5S5875E', 'Dansyl amide', '1okl', 'EINECS 215-854-1', 'Dansyl-1-sulfonamide', '5-(Dimethylamino)naphthalene-1-sulphonamide', 'UNII-ZUZ5S5875E', 'Oprea1_628153', 'SCHEMBL108421', 'CHEMBL119489', 'BDBM11402', 'TYNBFJJKZPTRKS-UHFFFAOYSA-', 'DTXSID70162306', 'BAA43139', '5-Dimethylamino-1-naphthylsulfonamid', 'DANSYLAMIDE [FOR FLUOROMETRY]', 'MFCD00004000', 'AKOS003242506', 'DB02866', '1-Dimethylaminonaphthalene-5-sulfonamide', '5-(dimethylamino)-1-naphthylsulfonamide', 'Dansylamide [for Albumin binding assay]', '5-dimethylamino-1-naphthalenesulphonamide', '5-Dimethylamino-1-naphthalene sulfonamide', 'AS-56325', 'BP-12687', 'HY-118562', 'CS-0067480', 'D1507', 'D5405', 'FT-0624411', 'NS00024655', 'EN300-372001', 'T70280', '1-(DIMETHYLAMINO)-5-NAPHTHALENESULFONAMIDE', '5-(Dimethylamino)-1-naphthalenesulfonamide, 99%', 'A808021', 'Q4154890', 'Z275140824', '5-(Dimethylamino)-1-naphthalenesulfonamide, for fluorescence, >=98.5% (TLC)', 'InChI=1/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)', 'STK367047', 'DB-042666', 'Dansylamide', 'Dansylamide', '1431-39-6']	250.077599	0.6361600000000002	positive	mcebio	pluskal_mce_1D1_N23_id
LEZWWPYKPKIXLL-UHFFFAOYSA-N	LEZWWPYKPKIXLL	Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	econazole	['econazole', '27220-47-9', 'Ecostatin', 'Econazolum', 'Econazol', '(+-)-Econazole', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'Spectazole', 'UNII-6Z1Y2V4A7M', 'NSC 187789', 'NSC-187789', '6Z1Y2V4A7M', 'CCRIS 9032', 'Econazol [INN-Spanish]', 'EINECS 248-341-6', 'BRN 0964150', '(+/-)-ECONAZOLE', '1-(2-((4-Chlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1H-Imidazole, 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-', 'DTXSID2029872', 'CHEBI:82873', 'SQ 13050', '1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'NSC187789', '(+/-)-Econazol', '1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole', 'Econazol (INN-Spanish)', '1-{2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'ECONAZOLE (MART.)', 'ECONAZOLE [MART.]', 'ECONAZOLE (EP MONOGRAPH)', 'ECONAZOLE [EP MONOGRAPH]', 'Ekonazole', 'Imidazole, 1,2,4-dichloro-beta-(p-chlorobenzyl)oxyphenethyl-', '1-(2,4-Dichloro-.beta.-((p-chlorobenzyl)oxy)phenethyl)imidazole', '1-[2,4-Dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]imidazole', 'R-14827', '1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'Imidazole, 1-(2,4-dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)-', '1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-', 'Econazole [USAN]', 'MICONAZOLE IMPURITY B (EP IMPURITY)', 'MICONAZOLE IMPURITY B [EP IMPURITY]', 'Econazole (USAN/INN)', 'NCGC00018258-03', 'econazolo', 'Econazole [USAN:INN:BAN]', 'rac-econazole', '1-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[2-(4-Chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '(RS)-econazole', '()-Econazol', 'Spectrum_001223', 'ECONAZOLE [INN]', 'ECONAZOLE [MI]', '(.+/-.)-Econazole', 'Prestwick0_000304', 'Prestwick1_000304', 'Prestwick2_000304', 'Prestwick3_000304', 'Spectrum2_001439', 'Spectrum3_001467', 'Spectrum4_000446', 'Spectrum5_001033', 'ECONAZOLE [VANDF]', 'CHEMBL808', 'ECONAZOLE [WHO-DD]', 'SCHEMBL34498', 'BSPBio_000268', 'BSPBio_002993', 'KBioGR_000832', 'KBioSS_001703', 'cid_68589', 'DivK1c_000113', 'SPBio_001578', 'SPBio_002487', 'BPBio1_000296', 'CHEBI:4754', 'DTXCID409872', 'GTPL2446', 'BDBM31773', 'KBio1_000113', 'KBio2_001703', 'KBio2_004271', 'KBio2_006839', 'KBio3_002493', 'D01AC03', 'G01AF05', 'NINDS_000113', 'HY-B0885', 'MFCD00800993', 's5492', 'AKOS015889868', '( inverted exclamation markA)-Econazol', '1H-Imidazole,4-dichlorophenyl)ethyl]-', 'CCG-268426', 'DB01127', 'IDI1_000113', 'NCGC00018258-02', 'NCGC00018258-05', 'NCGC00018258-06', 'NCGC00018258-07', 'NCGC00018258-09', 'AS-13862', 'MFCD00058160 (.HNO3)', 'NCI60_001564', 'NCI60_001947', 'SBI-0051682.P002', 'AB00053611', 'FT-0630530', 'NS00005601', 'C08068', 'D03936', 'F14858', 'AB00053611-20', 'AB00053611_21', 'AB00053611_22', 'EN300-7371061', '68797-31-9 (.HNO3)', 'A818963', 'Q417141', 'MICONAZOLE NITRATE IMPURITY B [EP IMPURITY]', 'W-107123', 'BRD-A51820102-008-05-7', 'BRD-A51820102-008-16-4', '1-[2,4-Dichloro-b-[(p-chlorobenzyl)oxy]phenethyl]imidazole', 'Imidazole,4-dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]-', '1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole', '1-[2-(4-chloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole', 'Imidazole, 1-(2,4-dichloro-.beta.-((p-chlorobenzyl)oxy)phenethyl)-', 'rac-1-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[(2RS)-2-[(4-Chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'NSC243115', '1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'STL483402', '( inverted exclamation markA)-Econazole', 'DB-047186', '(+)-1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '(?)-1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '24169-02-6', 'Econazole (nitrate)', 'Econazole nitrate', 'Ifenec', '68797-31-9', 'Pevaryl', 'Epi-pevaryl', 'Gyno-pevaryl', 'Econazole nitrate salt', '(+-)-Econazole nitrate', 'Gyno-Pevaryl 150', 'Econazole mononitrate', 'Palavale', 'NSC 243115', 'Econazole nitrate (Spectazole)', 'R 14827', 'R 14,827', 'MLS000028626', 'H438WYN10E', 'DTXSID6025226', '1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole nitrate', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid', 'NSC-243115', 'SQ13050', '24169-02-6 (NITRATE)', 'SMR000058732', 'SQ-13050', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole nitrate', 'R14827', '1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; nitric acid', 'DTXCID905226', 'EcoNail', '1H-Imidazole, 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-, nitrate', 'CCRIS 6031', 'SR-01000003142', 'EINECS 246-053-5', 'MFCD00058160', 'UNII-H438WYN10E', 'Micogin', 'Ecoza', '1-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', '1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, nitrate', 'Spectazole (TN)', 'Prestwick_191', 'GYNORYL', 'Ecoza (TN)', 'Econazole nitrate [USAN:USP:BAN:JAN]', 'Econazole Nitrate,(S)', '1-[2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate', 'Opera_ID_1393', 'Imidazole, 1-(2,4-dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)-, mononitrate', 'CAS-24169-02-6', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', 'SCHEMBL36213', 'MLS001076561', 'MLS002222182', 'MLS002415728', 'Econazole nitrate (JAN/USP)', 'SPECTRUM1501185', 'REGID_for_CID_68589', 'ECONAZOLE NITRATE [MI]', 'Econazole for system suitability', 'ECONAZOLE NITRATE [JAN]', 'CHEMBL1201049', 'ECONAZOLE NITRATE [USAN]', 'HMS500F15', 'ECONAZOLE NITRATE [VANDF]', 'ECONAZOLE NITRATE [MART.]', 'HMS1568N10', 'HMS1921P03', 'HMS2092L03', 'HMS2095N10', 'HMS2235C19', 'HMS3656C14', 'HMS3712N10', 'Pharmakon1600-01501185', 'ECONAZOLE NITRATE [USP-RS]', 'ECONAZOLE NITRATE [WHO-DD]', 'BCP12552', 'HY-B0453', 'Tox21_110852', 'Tox21_200771', 'Tox21_303391', 'CCG-38966', 'NSC757882', 's2535', 'AKOS015895218', 'Tox21_110852_1', 'AB02338', 'AC-1113', 'ECONAZOLE NITRATE [EP IMPURITY]', 'ECONAZOLE NITRATE [ORANGE BOOK]', 'NSC 757882', 'NSC-757882', '1-(2-((4-Chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazolium nitrate', '1H-Imidazole, 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-, mononitrate', 'ECONAZOLE NITRATE [EP MONOGRAPH]', 'ECONAZOLE NITRATE [USP MONOGRAPH]', 'NCGC00018258-10', 'NCGC00089813-02', 'NCGC00094926-01', 'NCGC00094926-02', 'NCGC00094926-03', 'NCGC00094926-04', 'NCGC00257500-01', 'NCGC00258325-01', 'AS-13263', 'E0957', 'FT-0625644', 'FT-0630510', 'SW196500-3', 'VU0239797-5', 'C08069', 'D00881', '1H-Imidazole,4-dichlorophenyl]ethyl)-, nitrate', 'A817124', 'A836253', '1H-Imidazole,4-dichlorophenyl)ethyl]-, mononitrate', 'J-015380', 'SR-01000003142-2', 'SR-01000003142-3', 'Q27279621', '1-[2-(4-Chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole Nitrate', 'Imidazole,4-dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]-, mononitrate', '(+/-)-1-(2,4-DICHLORO-.BETA.-((P-CHLOROBENZYL)OXY)PHENETHYL)-IMIDAZOLE MONONITRATE', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole nitrate;Econazole nitrate', '1H-IMIDAZOLE, 1-(2-((4-CHLOROPHENYL)METHOXY)-2-(2,4-DICHLOROPHENYL)ETHYL)-, MONONITRATE, (+/-)-', 'econazole', 'Econazole (nitrate)', '24169-02-6']	380.024996	5.691980000000004	positive	mcebio	pluskal_mce_1D1_N23_id
INASOKQDNHHMRE-UHFFFAOYSA-N	INASOKQDNHHMRE	CC(C)OC(=O)C1=CN(C(=O)c2cc(F)c(F)cc2)CC(C)(C)c2c1[nH]c1ccccc21	CC(C)OC(=O)C1=CN(C(=O)c2cc(F)c(F)cc2)CC(C)(C)c2c1[nH]c1ccccc21	Turofexorate isopropyl	['Turofexorate isopropyl', '629664-81-9', 'WAY-362450', 'XL335', 'isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate', 'FXR-450', 'WAY 362450', 'Turofexorate Isopropyl (XL335)', 'FXR 450', 'C25H24F2N2O3', 'XL 335', 'XL-335', 'S6KDM312I5', 'WAY362450', '3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester', 'WAY-362450 (XL335; Turofexorate isopropyl)', 'WAY-362450; XL335; FXR-450', 'Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino(4,5-b)indole-5- carboxylate', '1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate', 'UNII-S6KDM312I5', 'Turofexorate isopropyl [USAN]', 'Turofexorate isopropyl [USAN:INN]', '33Y', 'MLS006011201', 'SCHEMBL274657', 'CHEMBL454138', 'BDBM28542', 'DTXSID90978825', 'EX-A162', 'CHEBI:177681', 'INASOKQDNHHMRE-UHFFFAOYSA-N', 'HMS3651F11', 'HMS3744M03', 'BCP08249', 'Turofexorate isopropyl (USAN/INN)', 'TUROFEXORATE ISOPROPYL [INN]', 'MFCD13181507', 's2694', 'AKOS016004857', 'CCG-264980', 'CS-0316', 'DB12719', 'SB19599', 'TUROFEXORATE ISOPROPYL [WHO-DD]', 'NCGC00263105-01', 'NCGC00263105-06', '3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-meth', 'AC-31466', 'AS-55045', 'HY-50911', 'SMR004702970', 'FT-0756581', 'NS00072462', 'SW219807-1', 'D08277', 'W12857', 'WAY-362450, >=98% (HPLC)', 'A855893', 'Q27288734', 'AZEPINO(4,5-B)INDOLE-5-CARBOXYLIC ACID, 3-(3,4-DIFLUOROBENZOYL)-1,2,3,6-TETRAHYDRO-1,1-DIMETHYL-,1-METHYLETHYL ESTER', 'propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate', 'propan-2-yl 3-(3,4-diluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate', 'propan-2-yl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate', 'DB-073232', 'FXR-450; XL335; WAY-362450', 'Turofexorate isopropyl', 'Turofexorate isopropyl', '629664-81-9']	438.175499	4.579650000000004	missing	mcebio	pluskal_mce_1D1_N23_id
LHNIIDJUOCFXAP-UHFFFAOYSA-N	LHNIIDJUOCFXAP	CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1	CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1	957054-30-7	['957054-30-7', 'GDC-0941', 'PICTILISIB', 'Pictrelisib', 'GDC0941', '4-(2-(1H-Indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-4-yl)morpholine', 'GDC 0941', '2-(1H-Indazol-4-yl)-6-(4-methanesulfonylpiperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine', 'GDC-0941 (Pictilisib)', 'Pictilisib (GDC-0941)', 'GDC0941(Pictilisib)', 'ICY00EMP8P', 'CHEBI:65326', 'CDC-0941', '957054-30-7 (free base)', 'Pictilisib (USAN)', 'RG7321', '2-(1H-Indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidine', '4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine', 'PICTILISIB [USAN]', '2-(1H-indazol-4-yl)-6-((4-(methanesulfonyl)piperazin-1-yl)methyl)-4-(morpholin-4-yl)thieno(3,2-d)pyrimidine', '2-(1H-Indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine', '4-(2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno(3,2-d)pyrimidin-4-yl)morpholine', 'Thieno[3,2-d]pyrimidine, 2-(1H-indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)-', '2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine', '2-(1h-Indazol-4-Yl)-6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Yl-Thieno[3,2-D]pyrimidine', 'GD9', 'Thieno(3,2-d)pyrimidine, 2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)-1-piperazinyl]methyl)-4-(4-morpholinyl)-', 'RG-7321', '957054-50-1', 'Pictilisib [USAN:INN]', 'UNII-ICY00EMP8P', 'C23H27N7O3S2', 'THIENO(3,2-D)PYRIMIDINE, 2-(1H-INDAZOL-4-YL)-6-((4-(METHYLSULFONYL)-1-PIPERAZINYL)METHYL)-4-(4-MORPHOLINYL)-', 'Kinome_3719', 'PICTILISIB [MI]', 'PICTILISIB [INN]', 'Pictilisib; GDC-0941', 'PICTILISIB [WHO-DD]', 'MLS006010057', 'SCHEMBL190812', 'CHEMBL521851', 'GTPL5682', 'BDBM25028', 'DTXSID40241930', 'EX-A167', 'LHNIIDJUOCFXAP-UHFFFAOYSA-N', 'HMS2043A16', 'HMS3244H06', 'HMS3244H10', 'HMS3244H14', 'HMS3265I05', 'HMS3265I06', 'HMS3265J05', 'HMS3265J06', 'HMS3654K13', 'HMS3744A19', 'BCP01714', 'EX-A1536', 'GNE 0941', 'MFCD11616196', 'NSC755385', 'NSC800852', 's1065', 'AKOS015966503', 'BCP9000715', 'CCG-264801', 'CS-0081', 'DB11663', 'NSC-755385', 'NSC-800852', 'SB19941', 'NCGC00187482-01', 'NCGC00187482-03', 'NCGC00187482-10', 'AC-32623', 'AS-19377', 'HY-50094', 'SMR004701219', 'FT-0696889', 'NS00071518', 'SW202556-4', 'D10189', 'A845396', 'J-513238', 'BRD-K52911425-001-02-3', 'Q27088388', '2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidine', '4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine', '4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonyl-1-piperazinyl)methyl]-4-thieno[3,2-d]pyrimidinyl]morpholine', 'EC-000.2335', 'Thieno[3,2-d]pyrimidine,2-(1H-indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)-', '957054-33-0', 'Pictilisib (dimethanesulfonate)', 'GDC-0941 dimethanesulfonate', 'GDC-0941 (dimethanesulfonate)', 'GDC-0941 Bimesylate', 'Pictilisib bismesylate', 'GDC-0941 dimesylate', 'Pictilisib dimethanesulfonate', 'G3D7HF2GS9', '4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;methanesulfonic acid', '2-(1H-INDAZOL-4-YL)-6-(4-METHANESULFONYL-PIPERAZIN-1-YLMETHYL)-4-MORPHOLIN-4-YL-THIENO[3,2-D]PYRIMIDINE BISMESYLATE', '4-(2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-4-yl)morpholine dimethanesulfonate', 'GDC-0941 (dimethanesulfonate) ;GDC-0941 (2 MeSO3H salt)', 'Thieno(3,2-d)pyrimidine, 2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)-1-piperazinyl)methyl)-4-(4-morpholinyl)-, methanesulfonate (1:2)', 'Pictilisib dimesylate', 'GDC 0941 bismesylate', 'UNII-G3D7HF2GS9', 'CHEMBL4097197', 'GDC-0941 2 MeSO3H salt', 'BCP13802', 'EX-A1557', 'AKOS028108233', 'CS-0082', '4-(2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-4-yl)morph', 'HY-20180', 'MS-31183', 'DS-016785', 'FT-0668954', 'E98860', 'GDC-0941 2 MeSO3H saltGDC-0941 dimethanesulfonate', 'GDC-0941 bimesylate salt, Pictilisib dimethanesulfonate', 'GDC-0941 (dimethanesulfonate) ; GDC-0941 (2 MeSO3H salt)', '957054-30-7', 'Pictilisib (dimethanesulfonate)', '957054-33-0']	513.16168	0.4762200000000017	positive	mcebio	pluskal_mce_1D1_N23_id
OWXBJAPOSQSWAO-UHFFFAOYSA-N	OWXBJAPOSQSWAO	Cc1c(C(=O)N2CCN(c3c(Cl)cc([N+](=O)[O-])cc3)CC2)c(-c2ccccc2)no1	Cc1c(C(=O)N2CCN(c3c(Cl)cc([N+](=O)[O-])cc3)CC2)c(-c2ccccc2)no1	Nucleozin	['Nucleozin', '341001-38-5', '[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone', '(4-(2-Chloro-4-nitrophenyl)piperazin-1-yl)(5-methyl-3-phenylisoxazol-4-yl)methanone', '1-(2-Chloro-4-nitrophenyl)-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-piperazine', 'METHANONE, [4-(2-CHLORO-4-NITROPHENYL)-1-PIPERAZINYL](5-METHYL-3-PHENYL-4-ISOXAZOLYL)-', '[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone', 'Oprea1_527445', 'SCHEMBL1225006', 'CHEMBL2032324', 'DTXSID90386481', 'BCP19971', 'EX-A3006', 'ZB1509', 'AKOS016027347', 'Nucleozin, >=98% (HPLC), powder', 'CS-0099', 'NCGC00378806-01', 'AC-36291', 'HY-50001', 'MS-27540', 'S0433', 'F82415', 'A924523', 'SR-01000217909', 'SR-01000217909-1', 'Q27463951', 'Methanone, [4-(2-chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-4-isoxazolyl)', 'Methanone,[4-(2-chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-4-isoxazolyl)-', 'NUZ', 'STL262905', 'Nucleozin', 'Nucleozin', '341001-38-5']	426.109483	2.923360000000001	positive	mcebio	pluskal_mce_1D1_N24_id
CLPFFLWZZBQMAO-UHFFFAOYSA-N	CLPFFLWZZBQMAO	N#Cc1ccc(C2CCCc3cncn32)cc1	N#Cc1ccc(C2CCCc3cncn32)cc1	FADROZOLE	['FADROZOLE', '102676-47-1', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile', 'CGS-16949A', 'Fadrozole [INN]', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-', 'CHEMBL9298', 'FAD 286A', 'Fadrozole (INN)', 'H3988M64PU', '4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-', 'Fadrozolum', 'Fadrozol', 'Fadrozol [INN-Spanish]', 'Fadrozolum [INN-Latin]', '4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile', 'UNII-H3988M64PU', 'CCRIS 8823', 'di-n-hexylfumarate', 'FAD 286', 'FADRAZOLE', '5-p-cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', 'FADROZOLE [MI]', 'FADROZOLE [WHO-DD]', 'SCHEMBL25491', 'MLS006010399', 'BDBM8611', 'GTPL8311', 'DTXSID5034141', 'CHEBI:94355', 'CLPFFLWZZBQMAO-UHFFFAOYSA-N', 'CEA67647', 'CGS 16949 A', 'EX-A2624', 'Benzonitrile,4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-', 'HY-14247A', 'MFCD02313480', 's9519', 'AKOS015904403', 'CS-7759', 'NCGC00390223-01', 'AC-35856', 'AS-76077', 'SMR004701403', 'FT-0715568', 'NS00008735', 'A23588', 'D07940', 'EN300-114143', 'W18624', 'SR-01000945263', 'J-513579', 'Q5429279', 'SR-01000945263-1', 'BRD-A25619068-003-01-8', 'Z1430598234', '5-(4-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]-pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazol[1,5-a]pyridine', '5-(p-cyanophenyl)5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '(+)-5-(p-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '4-(5,6,7,8-tetrahydroimidazo[5,1-f]pyridin-5-yl)benzonitrile', '(+/-)-P-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)BENZONITRILE', 'BENZONITRILE, 4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)-, (+/-)-', 'R-FADROZOLE', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-Benzonitrile', '102676-31-3', 'Fadrozole (hydrochloride)', 'FADROZOLE HYDROCHLORIDE', 'Afema', 'Fadrozole HCl', 'CGS 16949A', 'Fadrozole.HCl', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile hydrochloride', 'Fadrozole hydrochloride [USAN]', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-, hydrochloride (1:1)', 'H0Q44H4ECQ', 'CHEMBL468419', '102676-96-0', 'DTXSID4020618', '4-(5,6,7,8-Tetrahydroimidazo(1,5-a)pyridin-5-yl)benzonitrile monohydrochloride', '4-(1,8-diazabicyclo[4.3.0]nona-6,8-dien-2-yl)benzonitrile hydrochloride', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;hydrochloride', 'Fadrozole hydrochloride (USAN)', 'CGS 16949', 'CCRIS 4597', 'Fadrozole monohydrochloride', 'UNII-H0Q44H4ECQ', 'Arensin', 'SCHEMBL4143', 'DTXCID20618', 'CGS16949A', 'CHEBI:31589', 'BCP18654', 'FADROZOLE HYDROCHLORIDE [MI]', 'Tox21_303613', 'AKOS025311475', 'AT20805', 'FADROZOLE HYDROCHLORIDE [MART.]', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-, monohydrochloride', 'FADROZOLE HYDROCHLORIDE [WHO-DD]', 'NCGC00257411-01', 'AS-76078', 'Fadrozole hydrochloride, >=98% (HPLC)', 'HY-14247', 'CAS-102676-31-3', 'CS-0002958', 'F1301', 'FT-0775263', 'D02451', 'A934627', 'EN300-18567338', 'J-000756', '4-(1,8-DIAZABICYCLO[4.3.0]NONA-6,8-DIEN-2-YL)BENZONITRILE HCL', '4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile hydrochloride', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]-pyridine hydrochloride', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine hydrochloride', '5-p-Cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine hydrochloride', '5-p-Cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridinehydrochloride', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzene-1-carbonitrile hydrochloride', 'Racemic 5-(p-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine hydrochloride', '(+/-)-P-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)BENZONITRILE MONOHYDROCHLORIDE', 'BENZONITRILE, 4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)-, MONOHYDROCHLORIDE, (+/-)-', 'CGS 16949A; (Rac)-FAD286 (hydrochloride)', 'FADROZOLE', 'Fadrozole (hydrochloride)', '102676-31-3']	223.110947	2.516350000000001	positive	mcebio	pluskal_mce_1D1_N24_id
SCJXQZZYGYLKJG-CQSZACIVSA-N	SCJXQZZYGYLKJG	CCC(N)CNc1nc(-c2c(O)ccc(-c3cn(C)nc3)c2)ncc1	CC[C@@H](N)CNc1nc(-c2c(O)ccc(-c3cn(C)nc3)c2)ncc1	CRT 0066101	['CRT 0066101', 'CRT0066101 HCl', '956123-34-5', 'CHEMBL4515390', '(R)-2-(4-((2-Aminobutyl)amino)pyrimidin-2-yl)-4-(1-methyl-1H-pyrazol-4-yl)phenol', '2-[4-[[(2R)-2-Aminobutyl]amino]pyrimidin-2-yl]-4-(1-methylpyrazol-4-yl)phenol', '2-[4-[[(2R)-2-Aminobutyl]amino]pyrimidin-2-yl]-4-(1-methyl-1H-pyrazol-4-yl)phenol dihydrochloride', 'GTPL8048', 'SCHEMBL4514713', 'BDBM50565693', 'NCGC00387217-01', 'EN300-7426907', 'Q27076919', '2-(4-{[(2R)-2-aminobutyl]amino}pyrimidin-2-yl)-4-(1-methyl-1H-pyrazol-4-yl)phenol', 'J3.577.467J', '1883545-60-5', 'CRT0066101 dihydrochloride', 'CRT0066101', '(R)-2-(4-((2-aminobutyl)amino)pyrimidin-2-yl)-4-(1-methyl-1H-pyrazol-4-yl)phenol dihydrochloride', '2-(4-{[(2R)-2-aminobutyl]amino}pyrimidin-2-yl)-4-(1-methyl-1H-pyrazol-4-yl)phenol dihydrochloride', 'crt-0066101 2hcl', 'CRT0066101  2HCl', 'EX-A1267', 'HY-15698A', 's8366', 'AKOS027470155', 'CCG-268782', 'CS-7805', 'AC-36099', 'AS-84172', 'A16318', 'E78755', 'EN300-7443079', 'A901947', '2-[4-((2r)-2-aminobutyl-amino)-pyrimidin-2-yl]-4-(1-methyl-1h-pyrazol-4-yl)-phenol dihydrochloride', '2-[4-[[(2R)-2-aminobutyl]amino]-2-pyrimidinyl]-4-(1-methyl-1H-pyrazol-4-yl)phenol dihydrochloride', '2-[4-[[(2R)-2-aminobutyl]amino]pyrimidin-2-yl]-4-(1-methylpyrazol-4-yl)phenol;dihydrochloride', 'CRT 0066101', 'CRT0066101 dihydrochloride', '1883545-60-5']	338.185509	0.7958399999999998	both	mcebio	pluskal_mce_1D1_N24_id
ZVQUCWXZCKWZBP-CQSZACIVSA-N	ZVQUCWXZCKWZBP	COc1cccc(C(C)NCCCc2ccccc2Cl)c1	COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1	Tecalcet	['Tecalcet', '148717-54-8', 'Tecalcet [INN]', '3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine', 'R 568', '8I16YLE4US', 'NPS-R-568', 'CHEMBL292376', '(R)-3-(2-chlorophenyl)-N-(1-(3-methoxyphenyl)ethyl)propan-1-amine', 'NPS-R568', 'NPS R 568', 'Benzenepropanamine, 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-', 'UNII-8I16YLE4US', '(R)-2-Chloro-N-(1-(3-methoxyphenyl)ethyl)benzenepropanamine', 'Benzenepropanamine, 2-chloro-N-(1-(3-methoxyphenyl)ethyl)-, (R)-', 'GTPL718', 'SCHEMBL311950', 'NPS R568', 'DTXSID90164084', 'ZVQUCWXZCKWZBP-CQSZACIVSA-N', 'BDBM50299670', 'BDBM50432960', 'AKOS040850283', 'NCGC00344508-01', 'NS00116089', 'Q27088954', '(r)-N-(3-methoxy-alpha-phenylethyl) -3-(2-chlorophenyl)-1-propylamine', '[3-(2-Chloro-phenyl)-propyl]-[(R)-1-(3-methoxy-phenyl)-ethyl]-amine', '9IG', '177172-49-5', 'Tecalcet (Hydrochloride)', 'Tecalcet hydrochloride', 'R 568 hydrochloride', 'Tecalcet HCl', 'Norcalcin', 'NPS R-568', 'KRN-568', 'R-568', 'Tecalcet hydrochloride [USAN]', '(R)-3-(2-Chlorophenyl)-N-(1-(3-methoxyphenyl)ethyl)propan-1-amine hydrochloride', 'R-568 (hydrochloride)', '3HP28R98LC', 'NPSR-568', '177172-49-5 (HCl)', '3-(2-Chlorophenyl)-N-((1R)-1-(3-methoxyphenyl)ethyl)propan-1-amine hydrochloride', 'Tecalcet hydrochloride (USAN)', 'Tecalcet  Hydrochloride', '3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine hydrochloride', 'Benzenepropanamine, 2-chloro-N-((1R)-1-(3-methoxyphenyl)ethyl)-, hydrochloride', 'UNII-3HP28R98LC', 'KRN 568', 'Norcalcin (TN)', 'N-(2-chlorophenylpropyl)-1-(3-methoxyphenyl)ethylamine', 'MLS006010765', 'TECALCET(HYDROCHLORIDE)', 'R 568 HCl', 'SCHEMBL1178446', 'CHEMBL2107572', 'DTXSID10170263', '3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine;hydrochloride', 'CHA17249', 'HY-10167A', 'MFCD16038895', '2-Chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-benzenepropanaminehydrochloride', 'AKOS024457812', 'AS-73997', 'SMR004701455', 'CS-0002492', 'D06020', 'J-011257', 'Q27257225', '(r)-3-(2-chlorophenyl)-n-(1-(3-methoxyphenyl)ethyl)propan-1-aminehydrochloride', '[3-(2-CHLOROPHENYL)PROPYL][(1R)-1-(3-METHOXYPHENYL)ETHYL]AMINE HYDROCHLORIDE', '2-Chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-benzenepropanamine hydrochloride', '3-(2-Chlorophenyl)-N-((1R)-1-(3-methoxyphenyl)ethyl)propan-1-amine  hydrochloride', 'Benzenepropanamine, 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-, hydrochloride (1:1)', 'Tecalcet', 'Tecalcet (Hydrochloride)', '177172-49-5']	303.138992	4.060170000000003	positive	mcebio	pluskal_mce_1D1_N24_id
MOWXJLUYGFNTAL-DEOSSOPVSA-N	MOWXJLUYGFNTAL	COc1nnc(C(O)c2c(Cl)cc(F)c(-c3c4ccc(N5CCOCC5)cc4ncn3)c2)cc1	COc1nnc([C@@H](O)c2c(Cl)cc(F)c(-c3c4ccc(N5CCOCC5)cc4ncn3)c2)cc1	nedisertib	['nedisertib', 'peposertib', '1637542-33-6', 'M3814', 'MSC2490484A', 'M-3814', 'M-3814(nedisertib)', 'MSC-2490484A', 'GN429E725A', '(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol', '(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol', '(S)-(2-chloro-4-fluoro-5-(7-morpholinoquinazolin-4-yl)phenyl)(6-methoxypyridazin-3-yl)methanol', '1IX', 'Nedisertib [INN]', 'PEPOSERTIB [INN]', 'nedisertib (deleted INN)', 'PEPOSERTIB [WHO-DD]', 'UNII-GN429E725A', 'GTPL9766', 'CHEMBL4297629', 'SCHEMBL16235559', 'BDBM315715', 'EX-A1679', 'MSC 2490484A', 'NSC802822', 'NSC816960', 'US10172859, Example 136', 'MSC 2490484A [WHO-DD]', 'NSC-802822', 'NSC-816960', 'example 136 [WO2014183850]', 'TS-10640', 'HY-101570', 'CS-0021723', '3-PYRIDAZINEMETHANOL, .ALPHA.-(2-CHLORO-4-FLUORO-5-(7-(4-MORPHOLINYL)-4-QUINAZOLINYL)PHENYL)-6-METHOXY-, (.ALPHA.S)-', '3-Pyridazinemethanol, alpha-(2-chloro-4-fluoro-5-(7-(4-morpholinyl)-4-quinazolinyl)phenyl)-6-methoxy-, (alphaS)-', 'MFCD31619234', 'nedisertib', 'Nedisertib', '1637542-33-6']	481.131695	2.04532	positive	mcebio	pluskal_mce_1D1_N24_id
PZUJQWHTIRWCID-HXUWFJFHSA-N	PZUJQWHTIRWCID	CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1	CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1	NPS-2143	['NPS-2143', '284035-33-2', 'NPS 2143', 'SB-262470', '(+)-NPS-2143', 'SB262470', 'CHEMBL180672', 'Z25PJ77W7V', '2-CHLORO-6-[(2R)-3-[[1,1-DIMETHYL-2-(2-NAPHTHALENYL)ETHYL]AMINO]-2-HYDROXYPROPOXY]BENZONITRILE', 'SB-262470A', 'NPS-2143(SB 262470A )', 'Benzonitrile, 2-chloro-6-((2R)-3-((1,1-dimethyl-2-(2-naphthalenyl)ethyl)amino)-2-hydroxypropoxy)-', 'UNII-Z25PJ77W7V', '2-Chloro-6-((2R)-3-((1,1-dimethyl-2-(2-naphthalenyl)ethyl)amino)-2-hydroxypropoxy)benzonitrile', '2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile', '2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile', 'YP1', 'GTPL716', 'SCHEMBL13597018', 'DTXSID10426075', 'EX-A017', 'BCPP000077', 'BCP02421', 'BDBM50161093', 'MFCD04113010', 's2633', 'AKOS025401886', 'CCG-268751', 'CS-0319', 'DB05695', 'SB 262470A', 'NCGC00344510-01', 'NCGC00344510-02', '(R)-2-chloro-6-(2-hydroxy-3-((2-methyl-1-(naphthalen-2-yl)propan-2-yl)amino)propoxy)benzonitrile', 'AC-26854', 'HY-10007', 'MS-27036', 'NPS-2143 (SB262470)', 'NS00069698', 'SW219455-1', 'Q20707377', '(R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)propan-2-ylamino)propoxy)benzonitrile', '2-Chloro-6-[((2R)-3-([1,1-dimethyl-2-(2-naphthalenyl)ethyl]-amino)-2-hydroxypropyl)oxy]benzonitrile hydrochloride', '2-Chloro-6-[(R)-3-(1,1-dimethyl-2-naphthalen-2-yl-ethylamino)-2-hydroxy-propoxy]-benzonitrile', 'NPS2143', 'SB 262470', 'NPS-2143 - SB-262470', '2-[(R)-2-Hydroxy-3-[1,1-dimethyl-2-(2-naphthyl)ethylamino]propoxy]-6-chlorobenzonitrile', '324523-20-8', 'NPS-2143 (hydrochloride)', 'NPS 2143 hydrochloride', 'NPS-2143 hydrochloride', 'NPS-2143 HCL', 'SB-262470 hydrochloride', 'U48SZ6EBB3', 'CHEMBL2112075', '2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile;hydrochloride', '2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile hydrochloride', 'Benzonitrile, 2-chloro-6-((2R)-3-((1,1-dimethyl-2-(2-naphthalenyl)ethyl)amino)-2-hydroxypropoxy)-, hydrochloride (1:1)', 'Benzonitrile, 2-chloro-6-((2R)-3-((1,1-dimethyl-2-(2-naphthalenyl)ethyl)amino)-2-hydroxypropoxy)-, monohydrochloride', '2-CHLORO-6-[(2R)-3-[[1,1-DIMETHYL-2-(2-NAPHTHALENYL)ETHYL]AMINO]-2-HYDROXYPROPOXY]BENZONITRILE HYDROCHLORIDE', 'NPS-2143hydrochloride', 'UNII-U48SZ6EBB3', 'BCP16483', 'ZMA52320', 'AKOS024457721', 'CS-0320', 'AC-26831', 'BS-16868', 'HY-10171', 'NPS2143 hydrochloride, >=98% (HPLC)', 'C74657', 'A846766', 'J-018742', '(R)-2-Chloro-6-(2-hydroxy-3-((2-methyl-1-(naphthalen-2-yl)propan-2-yl)amino)propoxy)benzonitrile hydrochloride', '2-Chloro-6-((2R)-3-((1,1-dimethyl-2-(2-naphthalenyl)ethyl)amino)-2-hydroxypropoxy)benzonitrile HCl', '2-Chloro-6-[(2R)-3-[[1,1-dimethyl-2-(2-naphthalenyl)ethyl]amino-2-hydroxypropoxy]benzonitrile hydrochloride', 'SB-262470A (hydrochloride)', 'NPS-2143', 'NPS-2143 (hydrochloride)', '324523-20-8']	408.160456	3.715230000000002	both	mcebio	pluskal_mce_1D1_N24_id
OWLQZFQCFCNPKV-UHFFFAOYSA-N	OWLQZFQCFCNPKV	C1=Cc2ccccc2C(N=C2SCCN2C2=NCCS2)c2ccccc12	C1=Cc2ccccc2C(N=C2SCCN2C2=NCCS2)c2ccccc12	1072145-33-5	"['1072145-33-5', 'N-(3-(4,5-Dihydrothiazol-2-yl)thiazolidin-2-ylidene)-5H-dibenzo[a,d][7]annulen-5-amine', 'ERR|A antagonist-1', 'ERRalpha antagonist-1', '3-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-1,3-thiazolidin-2-imine', '(Z)-N-(3-(4,5-Dihydrothiazol-2-yl)thiazolidin-2-ylidene)-5H-dibenzo[a,d][7]annulen-5-amine', '1150565-89-1', 'ERRa antagonist-1', 'ERR?? antagonist-1', 'ERR+/- antagonist-1', 'DTXSID00648426', 'XSB14533', 'MFCD17676143', 'AKOS016006694', 'AKOS028113462', 'DS-18441', ""N-(11H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazolidin-2-imine"", 'HY-113960', 'CS-0064781', 'C71273', 'A895670', '(2Z)-N-(5H-Dibenzo[a,d][7]annulen-5-yl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazolidin-2-imine', '3-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2-tricyclo[9.4.0.0^{3,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-1,3-thiazolidin-2-imine', 'N-[3-(4,5-Dihydro-2-thiazolyl)thiazolidin-2-ylidene]-5H-dibenzo[a,d][7]annulen-5-amine', 'ERRα antagonist-1', '1072145-33-5', 'ERRα antagonist-1', '1072145-33-5']"	377.10204	4.548560000000004	positive	mcebio	pluskal_mce_1D1_N24_id
NTDHYMSVCBGQJF-UHFFFAOYSA-N	NTDHYMSVCBGQJF	O=c1cc(C(Cl)(Cl)Cl)oc2c1cc(Cl)cc2	O=c1cc(C(Cl)(Cl)Cl)oc2c1cc(Cl)cc2	ST034307	['ST034307', '133406-29-8', '6-chloro-2-(trichloromethyl)-4H-chromen-4-one', '6-chloro-2-(trichloromethyl)chromen-4-one', 'CHEMBL4476423', 'ST-034307', 'Cambridge id 5567448', 'SCHEMBL20598142', 'GTPL10092', 'BCP34643', 'BDBM50521068', 'AKOS005390388', 'CS-7647', 'BS-15064', 'HY-101279', 'ST 034307', 'C72332', 'ST034307, >=98% (HPLC)', 'ST-034307;ST 034307', 'A926416', 'SR-01000213744', 'SR-01000213744-1', '6-Chloro-2-(trichloromethyl)-4H-1-benzopyran-4-one', 'STK074015', 'ST034307', 'ST034307', '133406-29-8']	295.89654	4.689860000000001	missing	mcebio	pluskal_mce_1D1_N24_id
IFDGMRMUJYGWQQ-UHFFFAOYSA-N	IFDGMRMUJYGWQQ	COc1c(O)c(C=O)c2oc(=O)c(CC(=O)N3CCOCC3)c(C)c2c1	COc1c(O)c(C=O)c2oc(=O)c(CC(=O)N3CCOCC3)c(C)c2c1	MKC8866	['MKC8866', '1338934-59-0', '7-hydroxy-6-methoxy-4-methyl-3-(2-morpholino-2-oxoethyl)-2-oxo-2H-chromene-8-carbaldehyde', 'MKC-8866', '1NZ0YBP9HB', 'IRE1 RNase inhibitor 8866', '2H-1-Benzopyran-8-carboxaldehyde, 7-hydroxy-6-methoxy-4-methyl-3-(2-(4-morpholinyl)-2-oxoethyl)-2-oxo-', 'UNII-1NZ0YBP9HB', 'Orin 1001 [WHO-DD]', 'CHEMBL3668126', 'SCHEMBL14917189', 'BDBM160445', 'EX-A4347', 's8875', 'AKOS037648691', 'BS-15211', 'HY-104040', 'CS-0026810', 'D80797', 'A936785', 'US9040714, 167', '7-hydroxy-6-methoxy-4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxochromene-8-carbaldehyde', '7-hydroxy-6-methoxy-4-methyl-3-(2-morpholino-2-oxoethyl)-2-oxo-2h-chromene-8-carboxaldehyde', 'MKC8866', 'MKC8866', '1338934-59-0']	361.116152	0.4119399999999997	both	mcebio	pluskal_mce_1D1_N24_id
ACCMWZWAEFYUGZ-UHFFFAOYSA-N	ACCMWZWAEFYUGZ	CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21	CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21	Bilastine	['Bilastine', '202189-78-4', 'Bilaxten', 'Ilaxten', 'Bilastine [INN]', '2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid', '2-(4-(2-(4-(1-(2-ethoxyethyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)-2-methylpropanoic acid', 'DTXSID5057678', 'PA1123N395', 'Benzeneacetic acid, 4-[2-[4-[1-(2-ethoxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl]-alpha,alpha-dimethyl-', 'Bilastinum', 'Bilatex', 'UNII-PA1123N395', '2-[4-[2-[4-[1-(2-Ethoxyethyl)-1H-benzo[d]imidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic Acid', 'Bilanoa (TN)', 'F-96221-BM1', 'Bilastine (JAN/INN)', 'BILASTINE [JAN]', 'BILASTINE [MI]', 'BILASTINE [WHO-DD]', 'SCHEMBL991810', 'CHEMBL1742423', 'DTXCID6031467', 'GTPL11579', 'ACCMWZWAEFYUGZ-UHFFFAOYSA-N', 'CHEBI:135954', 'HMS3887O17', 'AMY16470', 'BCP02576', 'EX-A2962', 'Tox21_113905', 'MFCD09837814', 's3721', 'AKOS030241723', 'BCP9000412', 'CCG-269384', 'DB11591', 'F-96221-BM', 'SB17508', 'NCGC00262907-01', 'AC-29231', 'BS-15792', 'HY-14447', 'B5392', 'CAS-202189-78-4', 'FT-0700542', 'NS00040658', 'D09570', 'A856214', 'EN300-19634515', 'Q2902977', 'p-(2-(4-(1-(2-Ethoxyethyl)-2-benzimidazolyl)piperidino)ethyl)-alpha-methylhydratropic acid', '2-[4-(2-{4-[1-(2-ethoxy-ethyl)-1H-benzoimidazol-2-yl]-piperidin-1-yl}-ethyl)-phenyl]-2-methyl-propionic acid', '2-[4-(2-{4-[1-(2-ethoxy-ethyl)-1H-benzoimidazol-2-yl]-piperidin-1-yl}ethyl)-phenyl]-2-methyl-propionic acid', '2-[4-(2-{4-[1-(2-ethoxyethyl)-1H-1,3-benzodiazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid', '2-[4-[2-[4-[1-(2-ethoxyethyl)benzoimidazol-2-yl]-1-piperidyl]ethyl]phenyl]-2-methyl-propanoic acid', '4-[2-[4-[1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl]-alpha,alpha-dimethylbenzeneacetic acid; Bilastine', 'BENZENEACETICACID,4-(2-(4-(1-(2-ETHOXYETHYL)-1H-BENZIMIDAZOL-2-YL)-1-PIPERIDINYL)ETHYL-ALPHA,ALPHA-DIMETHYL-', 'P-(2-(4-(1-(2-ETHOXYETHYL)-2-BENZIMIDAZOLYL)PIPERIDINO)ETHYL)-.ALPHA.-METHYLHYDRATROPIC ACID', '2-[4-[2-[4-[1-(2-Ethoxyethyl)-1H-benzoimidazole-2-yl]piperidine-1-yl]ethyl]phenyl]-2-methylpropanoic acid', 'BENZENEACETIC ACID, 4-(2-(4-(1-(2-ETHOXYETHYL)-1H-BENZIMIDAZOL-2-YL)-1-PIPERIDINYL)ETHYL-ALPHA, ALPHA-DIMETHYL-', 'Bilastine; 2-(4-(2-(4-(1-(2-ethoxyethyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)-2-methylpropanoic acid', 'Bilastine', 'Bilastine', '202189-78-4']	463.283492	4.264550000000003	both	mcebio	pluskal_mce_1D1_N24_id
RJPNRXFBYZVRIB-DHDCSXOGSA-N	RJPNRXFBYZVRIB	O=C1NC(=Nc2c(Cl)cccc2Cl)SC1=Cc1cc2nccnc2cc1	O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1cc2nccnc2cc1	1025821-33-3	['1025821-33-3', 'GSK-626616', '(5Z)-2-[(2,6-Dichlorophenyl)amino]-5-(6-quinoxalinylmethylene)-4(5H)-thiazolone', 'GSK 626616', 'OKY0RM282V', 'GSK626616', '4(5H)-Thiazolone, 2-((2,6-dichlorophenyl)amino)-5-(6-quinoxalinylmethylene)-, (5Z)-', '(5Z)-2-(2,6-Dichloroanilino)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolone', '(5Z)-2-(2,6-dichloroanilino)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one', 'UNII-OKY0RM282V', 'SCHEMBL2993698', 'CHEMBL5081787', 'SCHEMBL13041788', 'EX-A3477', 'AKOS040741813', 'AC-36386', 'AS-76659', 'BG166664', 'HY-105309', 'CS-0025705', 'EN300-22857875', 'Q27285705', 'Z3476101065', '(5Z)-2-(2,6-dichlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one', '(5Z)-2-(2,6-dichlorophenylimino)-5-(quinoxalin-6-ylmethylene)thiazolidin-4-one', '(Z)-2-((2,6-Dichlorophenyl)amino)-5-(quinoxalin-6-ylmethylene)thiazol-4(5H)-one', '(5Z)-2-[(2,6-dichlorophenyl)amino]-5-[(quinoxalin-6-yl)methylidene]-4,5-dihydro-1,3-thiazol-4-one', '1025821-33-3', 'GSK-626616', '1025821-33-3']	399.995237	3.9644600000000025	both	mcebio	pluskal_mce_1D1_O1_id
SVGRIJCSKWXOPA-UHFFFAOYSA-N	SVGRIJCSKWXOPA	O=C(Nc1c(C(F)(F)F)ccc(C(F)(F)F)c1)c1c(O)ccc(Br)c1	O=C(Nc1c(C(F)(F)F)ccc(C(F)(F)F)c1)c1c(O)ccc(Br)c1	IMD-0560	['IMD-0560', '439144-66-8', 'Benzamide, N-(2,5-bis(trifluoromethyl)phenyl)-5-bromo-2-hydroxy-', 'N-[2,5-Bis(trifluoromethyl)phenyl]-5-bromo-2-hydroxybenzamide', 'n-(2,5-bis(trifluoromethyl)phenyl)-5-bromo-2-hydroxybenzamide', '419X829330', 'UNII-419X829330', 'SCHEMBL331595', 'AKOS040741873', 'CS-7933', 'MS-27565', 'HY-105661', 'Q27258424', '5-Bromo-2-hydroxy-N-[2,5-bis(trifluoromethyl)phenyl]benzamide', 'IMD-0560', 'IMD-0560', '439144-66-8']	426.96426	4.437450000000002	negative	mcebio	pluskal_mce_1D1_O1_id
BJRPPNOJYFZSLY-UHFFFAOYSA-N	BJRPPNOJYFZSLY	COC(=O)c1cc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(O)cc1	COC(=O)c1cc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(O)cc1	934593-90-5	['934593-90-5', 'LW6', 'CAY10585', 'LW 6', '4-Hydroxy-3-[[2-(4-tricyclo[3.3.1.13,7]dec-1-ylphenoxy)acetyl]amino]-benzoic Acid Methyl Ester', 'methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-4-hydroxybenzoate', 'CHEMBL427092', 'methyl 3-(2-(4-(adamantan-1-yl)phenoxy)acetamido)-4-hydroxybenzoate', 'HIF-1alpha inhibitor;LW8', 'BJRPPNOJYFZSLY-UHFFFAOYSA-N', 'HIF-1a inhibitor', 'OTAVA-BB', 'HIF-1 inhibitor;LW8', 'SCHEMBL2721636', 'HIF-1|A inhibitor;CAY10585', 'BCP20646', 'EX-A4231', 'BDBM50400094', 'MFCD09907563', 's8441', 'AKOS016360396', 'CCG-269077', 'CS-6439', 'AC-32667', 'HY-13671', 'C77209', 'A916982', '3-[2-(4-Adamantan-1-yl-phenoxy)-acetylamino]-4-hydroxy-benzoic acid methyl ester', '3-[2-(4-adamantan-1-yl-phenoxy)-acetylamino]-4-hydroxybenzoic acid methyl ester', '3-[2-(4-adamantan-1-yl-phenoxy)acetylamino]-4-hydroxy-benzoic acid methyl ester', 'Methyl 3-(2-(4-((3r,5r,7r)-adamantan-1-yl)phenoxy)acetamido)-4-hydroxybenzoate', 'CAY-10585', 'HIF-1α inhibitor; LW8', '934593-90-5', 'LW6', '934593-90-5']	435.204573	3.2492500000000017	negative	mcebio	pluskal_mce_1D1_O1_id
HSHPBORBOJIXSQ-HARLFGEKSA-N	HSHPBORBOJIXSQ	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1	CUDC-427	['CUDC-427', '1446182-94-0', 'GDC-0917', 'Cudc 427', 'KWH46ZDG32', 'L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-', 'GDC-0917 (CUDC-427)', '(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide', 'UNII-KWH46ZDG32', 'L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-[2-(2-oxazolyl)-4-phenyl-5-thiazolyl]-', 'CHEMBL4297282', 'CUDC 427 [WHO-DD]', 'SCHEMBL15088334', 'EX-A6165', 'WHC18294', 'BDBM50542237', 'NSC781468', 'AKOS040741578', 'CS-3392', 'DB12336', 'NSC-781468', 'AC-33625', 'HY-15835', 'MS-30234', 'NS00073616', 'F85063', 'A908195', 'Q27282470', 'CUDC-427', 'CUDC-427', '1446182-94-0']	564.251875	2.926950000000001	positive	mcebio	pluskal_mce_1D1_O1_id
ARTVILCEXNCVIN-YBEGLDIGSA-N	ARTVILCEXNCVIN	COc1cccc(C(O)=CC(=O)C(=O)Nc2c(C)ccc(Cl)c2)c1	COc1cccc(/C(O)=C/C(=O)C(=O)Nc2c(C)ccc(Cl)c2)c1	SEC inhibitor KL-1	['SEC inhibitor KL-1', '900308-84-1', '(Z)-N-(5-Chloro-2-methylphenyl)-2-hydroxy-4-(3-methoxyphenyl)-4-oxobut-2-enamide', 'KL-1', 'SCHEMBL21383261', 'SCHEMBL21383388', '(2E)-N-(5-chloro-2-methylphenyl)-2-hydroxy-4-(3-methoxyphenyl)-4-oxobut-2-enamide', 'EX-A5641', 'AKOS001792447', '(2Z)-N-(5-chloro-2-methylphenyl)-2-hydroxy-4-(3-methoxyphenyl)-4-oxobut-2-enamide', 'HY-122720', 'CS-0088501', 'EN300-22990386', 'SR-01000124900', 'SR-01000124900-1', '(Z)-N-(5-chloro-2-methylphenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide', 'SEC inhibitor KL-1', 'SEC inhibitor KL-1', '900308-84-1']	345.076786	2.8112800000000018	missing	mcebio	pluskal_mce_1D1_O1_id
RMOIHHAKNOFHOE-UHFFFAOYSA-N	RMOIHHAKNOFHOE	CC(=O)NCCCCCN	CC(=O)NCCCCCN	n-(5-aminopentyl)acetamide	['n-(5-aminopentyl)acetamide', '32343-73-0', 'Monoacetylcadaverine', 'N-Acetylcadaverine', 'acetylcadaverine', 'Acetamide, N-(5-aminopentyl)-', 'Monoacetyl cadaverine', 'N-Acetyl-1,5-pentanediamine', 'SCHEMBL346746', 'SCHEMBL19744248', 'CHEBI:88824', 'DTXSID30186068', 'RMOIHHAKNOFHOE-UHFFFAOYSA-N', 'MFCD19204554', 's6187', 'AKOS006342122', 'CS-6299', 'AS-47643', 'HY-101403', 'F14796', 'J-018709', 'Q27160802', 'n-(5-aminopentyl)acetamide', 'N-(5-Aminopentyl)acetamide', '32343-73-0']	144.126263	0.2514999999999999	positive	mcebio	pluskal_mce_1D1_O1_id
NEQSWPCDHDQINX-MRXNPFEDSA-N	NEQSWPCDHDQINX	CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1	CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1	300353-13-3	['300353-13-3', 'Ro 28-1675', 'RO-28-1675', 'CHEMBL1096435', 'RO-0281675', '(2R)-3-Cyclopentyl-2-(4-methanesulfonylphenyl)-N-thiazol-2-yl-propionamide', '(R)-3-cyclopentyl-2-(4-(methylsulfonyl)phenyl)-N-(thiazol-2-yl)propanamide', '(2R)-3-Cyclopentyl-2-[4-(methanesulfonyl)phenyl]-N-(thiazol-2-yl)propionamide', '(2r)-3-Cyclopentyl-2-[4-(Methylsulfonyl)phenyl]-N-(1,3-Thiazol-2-Yl)propanamide', '(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(2-thiazolyl)propanamide', 'C18H22N2O3S2', 'NEQSWPCDHDQINX-MRXNPFEDSA-N', '599164-57-5', '(R)-(-)-3-CYCLOPENTYL-2-(4-METHANESULFONYL-PHENYL)-N-THIAZOL-2-YL-PROPIONAMIDE', '(R)-3-CYCLOPENTYL-2-(4-METHANESULFONYL-PHENYL)-N-THIAZOL-2-YL-PROPIONAMIDE', 'SCHEMBL2645615', 'CHEBI:95004', '(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)propanamide', 'BDBM50346020', 'AKOS030526774', 'Ro-281675', 'HY-10595', 'MS-26184', 'RO-181675', 'E98859', 'RO 28-0450, (R)-', 'RO-181675-000', 'BRD-K21672174-001-01-4', 'Q27166765', '3-cyclopentyl-2(R)-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-propionamide', '3-cyclopentyl-2(R)-(4-methanesulfonylphenyl)-N-thiazol-2-yl-propionamide', 'Benzeneacetamide,a-(cyclopentylmethyl)-4-(methylsulfonyl)-N-2-thiazolyl-,(aR)-', '4DC', 'RO-28-0450', '300353-13-3', 'RO-28-1675', '300353-13-3']	378.107185	3.3058700000000014	both	mcebio	pluskal_mce_1D1_O1_id
DALCQQSLNPLQFZ-UHFFFAOYSA-N	DALCQQSLNPLQFZ	O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1	O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1	530141-72-1	['530141-72-1', 'T-5224', '3-(5-(4-(cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid', 'T5224', '3Z4EGU4HKZ', '3-(5-(4-(cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-oxo-2,3-dihydrobenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid', 'CHEMBL3222137', 'R-7277', '3-[5-(4-cyclopentyloxy-2-hydroxybenzoyl)-2-[(3-oxo-1,2-benzoxazol-6-yl)methoxy]phenyl]propanoic acid', '3-(5-(4-(Cyclopentoxy)-2-hydroxy-benzoyl)-2-((3-hydroxy-1,2-benzoxazol-6-yl)methoxy)phenyl)propanoic acid', '5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((2,3-dihydro-3-oxo-1,2-benzisoxazol-6-yl)methoxy)benzenepropanoic acid', 'DALCQQSLNPLQFZ-UHFFFAOYSA-N', 'UNII-3Z4EGU4HKZ', 'SCHEMBL305411', 'SCHEMBL22528644', 'DTXSID201026089', 'BCP14701', 'EX-A1106', 'BDBM50044561', 'MFCD08272618', 's8966', 'AKOS026674122', 'AKOS032947203', 'CS-3190', 'AC-36002', 'AS-75034', 'HY-12270', 'T 5224;T5224', 'A870840', 'A1-01390', '3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo-[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid', '3-[5-[4-(cyclopentoxy)-2-hydroxy-benzoyl]-2-[(3-hydroxy-1,2-benzo Xazol-6-yl)methoxy]phenyl]propanoic Acid', '3-{5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(3-hydroxy-1,2-benzisoxazol-6-yl)methoxy]phenyl} propanoic acid', '3-{5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(3-hydroxy-1,2-benzisoxazol-6-yl)methoxy]phenyl} propionic acid', '3-{5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(3-hydroxy-1,2-benzisoxazol-6-yl)methoxy]phenyl}propionic acid', '3-{5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(3-oxo-2,3-dihydro-1,2-benzoxazol-6-yl)methoxy]phenyl}propanoic acid', '5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(2,3-dihydro-3-oxo-1,2-benzisoxazol-6-yl)methoxy]-benzenepropanoic acid', 'Benzenepropanoic acid,5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(2,3-dihydro-3-oxo-1,2-benzisoxazol-6-yl)methoxy]-', 'A14406', '530141-72-1', 'T-5224', '530141-72-1']	517.173667	3.840700000000002	both	mcebio	pluskal_mce_1D1_O1_id
OQAOHXRUMXWDLQ-FPQMYIDKSA-N	OQAOHXRUMXWDLQ	C=C(NC(=O)c1csc(-c2c(O)cc3-c4nc(cs4)C(=O)NC(C(C)O)C(=O)NC(=CC)c4nc(cs4)C(=O)NC4CC(O)C(=O)OCc5c6c(C)c([nH]c6ccc5)C(=O)SCC(NC(=O)c5csc4n5)c4nc(cs4)-c3n2)n1)C(N)=O	C=C(NC(=O)c1csc(-c2c(O)cc3-c4nc(cs4)C(=O)NC(C(C)O)C(=O)N/C(=C\C)c4nc(cs4)C(=O)NC4CC(O)C(=O)OCc5c6c(C)c([nH]c6ccc5)C(=O)SCC(NC(=O)c5csc4n5)c4nc(cs4)-c3n2)n1)C(N)=O	Nosiheptide	['Nosiheptide', '56377-79-8', 'Multhiomycin', 'NSC-307240', 'RP 9671', '4-Thiazolecarboxamide,N-[1-(aminocarbonyl)ethenyl]-2-[(11S,14Z,21S,23S,29S)-14-ethylidene-9,10,11,12,13,14,19,20,21,22,23,24,26,33,35,36-hexadecahydro-3,23-dihydroxy-11-[(1R)-1-hydroxyethyl]-31-methyl-9,12,19,24,33,43-hexaoxo-30,32-imino-8,5:18,15:40,37-trinitrilo-21,36-([2,4]-endo-thiazolomethanimino)-5H,15H,37H-pyrido[3,2-w][2', 'Nosiheptide (USAN/INN)', 'Primofax', 'RP-9671', 'C12053', 'D02392', 'SCHEMBL945554', 'CHEMBL2103750', 'EX-A819', 'MFCD30718117', 'NSC307240', 'AKOS040742310', 'NS00011757', 'Nosiheptide, Antibiotic for Culture Media Use Only', 'SR-01000945025', 'SR-01000945025-1', 'W-105523', 'Nosiheptide 100 microg/mL in Acetonitrile:Dimethylsulfoxide', 'Multhiomycin; RP 9671', 'Nosiheptide', 'Nosiheptide', '56377-79-8']	1221.14784	2.30463	missing	mcebio	pluskal_mce_1D1_O1_id
APJSHECCIRQQDV-ZRDIBKRKSA-N	APJSHECCIRQQDV	CCCCCOc1cc2c(cc1-c1c(O)ccc(C=CC(=O)O)c1)C(C)(C)CCC2(C)C	CCCCCOc1cc2c(cc1-c1c(O)ccc(/C=C/C(=O)O)c1)C(C)(C)CCC2(C)C	UVI 3003	['UVI 3003', '847239-17-2', 'UVI3003', 'UVI-3003', '(2E)-3-{4-hydroxy-3-[5,5,8,8-tetramethyl-3-(pentyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl}prop-2-enoic acid', '(E)-3-(4-hydroxy-3-(5,5,8,8-tetramethyl-3-(pentyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl)acrylic acid', '3-(4-Hydroxy-3-(5,5,8,8-tetramethyl-3-(pentyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl)acrylic acid', '3-[4-Hydroxy-3-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-(pentyloxy)-2-naphthalenyl]phenyl]-2-propenoic acid', 'compound 10e [PMID: 19408900]', 'CHEMBL521955', 'GTPL2816', 'SCHEMBL19119381', 'EX-A2981', 'XIB23917', 'AKOS024457539', 'NCGC00370868-01', '1000070-65-4', 'AC-35615', 'BS-17614', 'HY-107500', 'CS-0028638', 'D80576', 'Q27089116', '(E)-3-[4-hydroxy-3-(1,1,4,4-tetramethyl-7-pentoxy-tetralin-6-yl)phenyl]prop-2-enoic acid', '(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid', '1000070-58-5', 'UVI 3003', 'UVI 3003', '847239-17-2']	436.26136	5.606030000000006	missing	mcebio	pluskal_mce_1D1_O1_id
HEAUOKZIVMZVQL-VWLOTQADSA-N	HEAUOKZIVMZVQL	COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F	COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F	Elagolix	['Elagolix', '834153-87-6', '(R)-Elagolix', 'NBI-56418', 'UNII-5B2546MB5Z', '5B2546MB5Z', 'NBI56418', 'ABT-620', 'DTXSID40232348', '834153-87-6 (free acid)', 'Orilissa', 'NBI 56418', 'compound 10b (PMID 19006286)', 'compound 10b [PMID 19006286]', '(R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid', '4-(((1R)-2-(5-(2-Fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid', '4-[[(1R)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid', '4-{[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-1-phenylethyl]amino}butanoic acid', 'Butanoic acid, 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)amino)-', 'Elagolix [USAN]', 'Elagolix [USAN:INN]', 'elagolixum', 'Elagolix (USAN/INN)', 'ELAGOLIX [INN]', 'ELAGOLIX [MI]', 'ELAGOLIX [WHO-DD]', 'GTPL8362', 'SCHEMBL1642523', 'CHEMBL1208155', 'DTXCID40154839', 'H01CC03', 'CHEBI:177453', 'HEAUOKZIVMZVQL-VWLOTQADSA-N', 'AMY16504', 'BCP08827', 'EX-A1765', 'AKOS040733086', 'CS-5329', 'DB11979', 'NBI-56418NBI-56418', 'AC-30676', 'HY-14789', 'MS-30861', 'NS00072618', 'D09335', 'EN300-19807339', 'Q21098999', '4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)- 4-METHYL-2,6-DIOXO-3,6-DIHYDROPYRIMIDIN-1(2H)-YL)-1-PHENYLETHYL)AMINO)BUTANOIC ACID', '4-[[(1R)-2-[5-(2-luoro-3-methoxyphenyl)-3-[[2-luoro-6-(triluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid', 'BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1- PHENYLETHYL)AMINO)-', 'F5O', 'Elagolix sodium', '4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid', 'ELA gOLIX', '832720-36-2', 'Elagolix sodium salt', 'Orlissa', 'Elagolix sodium [USAN]', 'NBI-56418 NA', 'UNII-5948VUI423', 'NBI-56418-NA', '832720-36-2 (sodium)', '5948VUI423', 'Elagolix sodium (USAN)', 'sodium (R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)-1-phenylethyl)amino)butanoate', 'CHEMBL502182', 'sodium;4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate', 'Orilissa (TN)', 'C32H29F5N3O5.Na', 'SCHEMBL1641994', 'ELAGOLIX SODIUM [WHO-DD]', 'ELAGOLIX SODIUM SALT [MI]', 'DTXSID601003247', 'EX-A2388', 'MFCD12546649', 'ELAGOLIX SODIUM [ORANGE BOOK]', 'AKOS030524154', 'NBI56418; ABT-620', 'CCG-270333', 'ORIAHNN COMPONENT ELAGOLIX SODIUM', 'AC-29671', 'AS-56299', 'BE163657', 'HY-14369', 'ELAGOLIX SODIUM COMPONENT OF ORIAHNN', 'CS-0003317', 'D09336', 'Q27261650', '4-((r)-2-[5-(2-fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2h-pyrimidin-1-yl]-1-phenyl-ethylamino)-butyric acid sodium salt', 'BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1- PHENYLETHYL)AMINO)-, MONOSODIUM SALT', 'Butanoic acid, 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)amino)-, monosodium salt', 'SODIUM 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6- (TRIFLUOROMETHYL)PHENYL)METHYL)-4-METHYL-2,6-DIOXO-3,6-DIHYDROPYRIMIDIN-1(2H)-YL)-1- PHENYLETHYL)AMINO)BUTANOATE', 'Sodium 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoate', 'NBI-56418 sodium', 'Elagolix', 'Elagolix sodium', '832720-36-2']	631.210562	6.2735300000000045	both	mcebio	pluskal_mce_1D1_O2_id
MKTAGSRKQIGEBH-SSDOTTSWSA-N	MKTAGSRKQIGEBH	Clc1ncc(OCC2CCN2)cc1	Clc1ncc(OC[C@H]2CCN2)cc1	Tebanicline	['Tebanicline', 'ABT-594', '198283-73-7', 'Tebanicline [INN]', 'Ebanicline', '5-[[(2R)-azetidin-2-yl]methoxy]-2-chloropyridine', '9KX8NKV538', 'ABT594', 'CHEMBL430497', 'UNII-9KX8NKV538', '(R)-5-(2-Azetidnylmethoxy)-2-chloropyridine', '5-((2R)-Azetidinylmethoxy)-2-chloropyridine', 'Pyridine, 5-(2-azetidnylmethoxy)-2-chloro-, (R)-', 'TEBENICILINE', 'TEBANICLINE [MI]', 'Tebanicline(ABT-594)', '(R)-5-(azetidin-2-ylmethoxy)-2-chloropyridine', 'SCHEMBL120178', 'GTPL3989', 'DTXSID90173555', 'MKTAGSRKQIGEBH-SSDOTTSWSA-N', 'BCP19181', 'EX-A2483', 'BDBM50062641', 'AKOS006280361', 'HY-14316', 'CS-0003274', 'NS00123486', '(R)-2-Chloro-5-(2-azetidinylmethoxy)pyridine', '5-((R)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine', '209326-19-2', 'Tebanicline (dihydrochloride)', 'Tebanicline dihydrochloride', '5-[[(2R)-azetidin-2-yl]methoxy]-2-chloropyridine;dihydrochloride', 'HY-14316A', 'CS-6400', 'MS-23844', 'Ebanicline (dihydrochloride); ABT-594 (dihydrochloride)', 'Tebanicline', 'Tebanicline (dihydrochloride)', '209326-19-2']	198.055991	1.01329	positive	mcebio	pluskal_mce_1D1_O2_id
DDTPGANIPBKTNU-UHFFFAOYSA-N	DDTPGANIPBKTNU	COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc(N2CCN(C)CC2)c1	COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc(N2CCN(C)CC2)c1	ERK5-IN-1	['ERK5-IN-1', '1234479-76-5', 'XMD8-85', '6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-5,11-dimethyl-', 'CHEMBL1673039', '2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one', '2-[2-methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone', '2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'SCHEMBL618262', 'CHEBI:91375', 'HMS3295A11', 'BCP19788', 'EX-A3073', 'BDBM50337127', 'ZB1553', 'ERK5-IN-1  XMD 8-85', 'AKOS030526340', 'CS-4938', 'XMD17-109 (ERK5-IN-1)', 'AC-36310', 'BS-14786', 'HY-14403', 'D71039', 'A920606', 'BRD-K64857848-001-01-5', 'Q27163240', '2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5,11-dimethyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', '2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one,5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-5,11-dimethyl-', 'X7Y', 'A16232', 'ERK5-IN-1', 'ERK5-IN-1', '1234479-76-5']	459.238273	0.5377200000000009	positive	mcebio	pluskal_mce_1D1_O2_id
DIIYLGZNZGPXRR-UHFFFAOYSA-N	DIIYLGZNZGPXRR	CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1	CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1	116686-15-8	"['116686-15-8', 'FK 3311', 'FK-3311', 'FK3311', 'N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide', 'N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide', 'COX-2 Inhibitor V, FK3311', 'Methanesulfonamide, N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]-', ""4'-Acetyl-2'-(2,4-difluorophenoxy)methanesulfonanilide"", 'COX-2 INHIBITOR V', 'Methanesulfonamide, N-(4-acetyl-2-(2,4-difluorophenoxy)phenyl)-', 'DIIYLGZNZGPXRR-UHFFFAOYSA-N', 'SD83Z5YXR6', 'SCHEMBL441676', 'CHEMBL4303327', 'DIIYLGZNZGPXRR-UHFFFAOYSA-', 'DTXSID90151474', 'EX-A545', 'BCP07840', 'MFCD00876455', 's2595', 'AKOS024457289', 'CS-1360', 'AC-35975', 'AS-16958', 'HY-14445', 'FT-0712275', 'J-003473', 'COX-2 Inhibitor V, FK3311 - CAS 116686-15-8', 'N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]-methanesulfonamide', 'InChI=1/C15H13F2NO4S/c1-9(19)10-3-5-13(18-23(2,20)21)15(7-10)22-14-6-4-11(16)8-12(14)17/h3-8,18H,1-2H3', 'DA-47663', 'A13332', '116686-15-8', 'FK 3311', '116686-15-8']"	341.053335	1.97106	negative	mcebio	pluskal_mce_1D1_O2_id
HSKAZIJJKRAJAV-KOEQRZSOSA-N	HSKAZIJJKRAJAV	Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1	Cc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1	Apilimod	"['Apilimod', '541550-19-0', 'STA 5326', 'STA-5326', 'Apilimod [INN]', 'UNII-GFW2K84S4L', 'STA5326', 'GFW2K84S4L', 'N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine', 'APILIMOD [WHO-DD]', 'SCHEMBL426299', 'CHEMBL4297643', 'EX-A908', 'BDBM50590927', 's6414', 'AKOS015909602', 'DB05611', 'NCGC00263093-02', 'NCGC00263093-14', 'AS-16828', 'BA177430', 'HY-14644', 'Z2568726097', '(E)-4-(6-(2-(3-methylbenzylidene)hydrazinyl)-2-(2-(pyridin-2-yl)ethoxy)pyrimidin-4-yl)morpholine', '4-(6-(2-(3-Methylbenzylidene)hydrazinyl)-2-(2-(pyridin-2-yl)ethoxy)pyrimidin-4-yl)morpholine', 'BENZALDEHYDE, 3-METHYL-, (6-(4-MORPHOLINYL)-2-(2-(2-PYRIDINYL)ETHOXY)-4-PYRIMIDINYL)HYDRAZONE', 'BENZALDEHYDE, 3-METHYL-, 2-(6-(4-MORPHOLINYL)-2-(2-(2-PYRIDINYL)ETHOXY)-4-PYRIMIDINYL)HYDRAZONE', ""N-(3-METHYL-BENZYLIDENE)-N'-(6-MORPHOLIN-4-YL-2-(2-PYRIDIN-2-YL-ETHOXY)-PYRIMIDIN-4-YL)-HYDRAZINE"", ""N-[6-Morpholin-4-yl-2-(2-pyridin-2-yl-ethoxy)-pyrimidin-4-yl]-N'-[1-m-tolyl-meth-(E)-ylidene]-hydrazine"", '870087-36-8', 'Apilimod (mesylate)', 'Apilimod mesylate', 'Apilimod dimesylate', 'STA 5326 mesylate', 'STA-5326 mesylate', 'Apilimod mesylate [USAN]', 'UNII-5G3P5OK11S', '5G3P5OK11S', '(E)-4-(6-(2-(3-methylbenzylidene)hydrazinyl)-2-(2-(pyridin-2-yl)ethoxy)pyrimidin-4-yl)morpholine dimethanesulfonate', 'Apilimod mesylate (USAN)', 'Benzaldehyde, 3-methyl-, (6-(4-morpholinyl)-2-(2-(2-pyridinyl)ethoxy)-4-pyrimidinyl)hydrazone, dimethanesulfonate', 'methanesulfonic acid;N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine', 'Apilimod mesilate', '4-(6-(2-(3-Methylbenzylidene)hydrazinyl)-2-(2-(pyridin-2-yl)ethoxy)pyrimidin-4-yl)morpholine dimethanesulfonate', 'N-(3-Methylbensylidene) N?-(6-morpholin-4-yl-2(2-pyridin-2-yl-ethoxy)-pyrimidin-4-yl)-hydrazine bismesylate', 'Apilimod bis-mesylate', 'Sta 5326 mesilate', 'Sta-5326 mesilate', 'STA 5326 dimesylate', 'SCHEMBL3082380', 'EX-A909', 'APILIMOD DIMESYLATE [WHO-DD]', 'HY-14644A', 'MFCD28167749', 'AS-16911', 'BA177431', 'S0785', 'D06556', 'A931017', 'J-690369', '2-(5-Chloro-2-{[3-(4-methyl-1-piperazinyl)propyl]amino}-4-pyrimidinyl)-N-cyclopropyl-1-benzothiophene-4-carboxamide', 'BENZALDEHYDE, 3-METHYL-, (6-(4-MORPHOLINYL)-2-(2-(2-PYRIDINYL)ETHOXY)-4-PYRIMIDINYL)HYDRAZONE MESILATE', 'BENZALDEHYDE, 3-METHYL-, (6-(4-MORPHOLINYL)-2-(2-(2-PYRIDINYL)ETHOXY)-4-PYRIMIDINYL)HYDRAZONE MESYLATE', 'BENZALDEHYDE, 3-METHYL-, (6-(4-MORPHOLINYL)-2-(2-(2-PYRIDINYL)ETHOXY)-4-PYRIMIDINYL)HYDRAZONE, DIMETHANESULPHONATE', 'BENZALDEHYDE, 3-METHYL-, 2-(6-(4-MORPHOLINYL)-2-(2-(2-PYRIDINYL)ETHOXY)-4-PYRIMIDINYL)HYDRAZONE METHANESULFONATE (1:2)', 'BENZALDEHYDE, 3-METHYL-, 2-(6-(4-MORPHOLINYL)-2-(2-(2-PYRIDINYL)ETHOXY)-4-PYRIMIDINYL)HYDRAZONE METHANESULPHONATE (1:2)', 'Benzaldehyde, 3-methyl-,[6-(4-morpholinyl)-2-[2-(2-pyridinyl)ethoxy]-4-pyrimidinyl]hydrazone,dimethanesulfonate', 'N-(3-METHYLBENSYLIDENE) N-(6-MORPHOLIN-4-YL-2(2-PYRIDIN-2-YL-ETHOXY)-PYRIMIDIN-4-YL)-HYDRAZINE BISMESILATE', 'N-(3-Methylbensylidene) N-[6-morpholin-4-yl-2(2-pyridin-2-yl-ethoxy)-pyrimidin-4-yl]-hydrazine bismesylate', 'Apilimod', 'Apilimod (mesylate)', '870087-36-8']"	418.211724	1.696359999999999	positive	mcebio	pluskal_mce_1D1_O2_id
JJWMRRNGWSITSQ-UHFFFAOYSA-N	JJWMRRNGWSITSQ	O=C(COc1c2cc[nH]c(=O)c2ccc1)c1ccccc1	O=C(COc1c2cc[nH]c(=O)c2ccc1)c1ccccc1	UPF 1069	['UPF 1069', '1048371-03-4', 'UPF-1069', '5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one', '5-Phenacyloxy-2H-isoquinolin-1-one', 'CHEMBL4089840', 'UPF1069', '5-(2-oxo-2-phenylethoxy)-1(2H)-Isoquinolinone', 'SCHEMBL18548812', 'DTXSID40648425', 'EX-A287', 'HMS3414B17', 'HMS3653L04', 'HMS3678B17', 'BCP27998', 'BDBM50232347', 'MFCD14051631', 's8038', 'AKOS024457781', 'UPF1069; UPF 1069', 'CCG-267236', 'CS-1466', 'NCGC00370872-07', 'AC-32740', 'AS-70333', 'HY-14478', 'UPF-1069, >=98% (HPLC), powder', 'SW219733-1', '1(2h)-isoquinolinone,5-(2-oxo-2-phenylethoxy)-', 'A896151', 'J-001271', '5-(2-oxo-2-phenylethoxy)-1,2-dihydroisoquinolin-1-one', ';5-(2-Oxo-2-phenylethoxy)-3,4-dihydroisoquinolin-1(2H)-one', 'J3.659.361J', 'UPF 1069', 'UPF 1069', '1048371-03-4']	279.089543	2.744150000000001	positive	mcebio	pluskal_mce_1D1_O2_id
QQMKTHUGOQDEIL-UHFFFAOYSA-N	QQMKTHUGOQDEIL	Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1	Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1	CM-4620	['CM-4620', '1713240-67-5', 'Zegocractin', 'CM4620', 'N-(5-(6-Chloro-2,2-difluorobenzo[d][1,3]dioxol-5-yl)pyrazin-2-yl)-2-fluoro-6-methylbenzamide', 'Zegocractin [INN]', 'CM 4620', 'CHEMBL4753998', '564AW1RR37', 'N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluoro-6-methylbenzamide', 'Benzamide, N-(5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrazinyl)-2-fluoro-6-methyl-', 'N-(5-(6-Chloro-2,2-difluorobenzo(d)(1,3)dioxol-5-yl)pyrazin-2-yl)-2-fluoro-6-methylbenzamide', 'UNII-564AW1RR37', 'SCHEMBL18038390', 'GTPL10087', 'CM 4620 [WHO-DD]', 'QQMKTHUGOQDEIL-UHFFFAOYSA-N', 'CM 4620 pound>>CM4620', 'DTXSID901337267', 'BCP29536', 'EX-A1898', 'BDBM50575336', 's6834', 'AKOS030528045', 'compound I [WO2016138472A1]', 'SB18686', 'AC-35758', 'BS-15636', 'HY-101942', 'CS-0022201', 'C73294', 'N-[5-(6-Chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrazinyl]-2-fluoro-6-methylbenzamide', 'CM-4620', 'CM-4620', '1713240-67-5']	421.044104	3.0234500000000013	positive	mcebio	pluskal_mce_1D1_O2_id
JJZFWROHYSMCMU-UHFFFAOYSA-N	JJZFWROHYSMCMU	O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1	O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1	Intepirdine	['Intepirdine', '607742-69-8', 'SB-742457', 'SB742457', 'GSK-742457', 'SB 742457', '3-(PHENYLSULFONYL)-8-(PIPERAZIN-1-YL)QUINOLINE', 'RVT-101', 'Quinoline, 3-(phenylsulfonyl)-8-(1-piperazinyl)-', '3-Phenylsulfonyl-8-(piperazin-1-yl)quinoline', 'GSK 742457', '2IOB2M82HY', 'CHEMBL1083390', '3-(benzenesulfonyl)-8-piperazin-1-ylquinoline', 'GSK742457', 'SB-742457RVT-101', 'Intepirdine [USAN]', 'UNII-2IOB2M82HY', '3-benzenesulfonyl-8-piperazin-1-ylquinoline', 'INTEPIRDINE [INN]', 'Intepirdine (USAN/INN)', 'Intepirdine [USAN:INN]', 'Intepirdine(SB742457)', 'INTEPIRDINE [WHO-DD]', 'GTPL9444', 'SCHEMBL1683964', 'DTXSID30976249', 'EX-A623', 'JJZFWROHYSMCMU-UHFFFAOYSA-N', 'HMS3651H06', 'HMS3884H22', 'BCP27653', 'BDBM50318633', 'MFCD12828872', 's2894', 'AKOS016340595', 'CCG-268069', 'CS-1087', 'DB12680', 'LG-0206', 'SB16755', 'NCGC00386220-04', 'AC-30949', 'HY-14339', '3-phenylsulfonyl-8-piperazin-1-yl-quinoline', 'FT-0700341', 'NS00072548', 'SW220018-1', '3-(phenylsulfonyl)-8-piperazin-1-yl-quinoline', 'D10942', '3-(benzenesulfonyl)-8-(1-piperazinyl)quinoline', 'A832881', 'Q855449', 'quinoline,3-(phenylsulfonyl)-8-(1-piperazinyl)-', 'J-510926', '3-(Phenylsulfonyl)-8-piperazinoquinoline', 'A14092', 'SB-742457; GSK-742457; RVT-101', 'Intepirdine', 'Intepirdine', '607742-69-8']	353.119798	1.4521499999999998	positive	mcebio	pluskal_mce_1D1_O2_id
AUYCNSCKGNAXFS-UHFFFAOYSA-N	AUYCNSCKGNAXFS	Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1	Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1	GPR40 Activator 2	"['GPR40 Activator 2', '1312787-30-6', '5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one', 'SCHEMBL1688190', 'BCP14301', 'EX-A5780', 'AKOS027251295', 'CS-3934', 'NCGC00485952-01', ""3(2H)-Isothiazolone, 5-[4-[[2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]phenyl]-, 1-oxide"", '5-(4-((3-(2,6-diMethyl 4-(3-(Methylsulfonyl)propoxy)phenyl)phenyl)Methoxy)phenyl)isothiazol-3-ol 1-oxide', 'HY-12647', 'MS-29951', 'FT-0697540', 'F10608', 'A906229', ""5-(4-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)-3-hydroxyisothiazole 1-oxide"", '3(2H)-ISOTHIAZOLONE, 5-[4-[[2,6-DIMETHYL-4-[3-(METHYLSULFONYL)PROPOXY][1,1-BIPHENYL]-3-YL]METHOXY]PHENYL]-, 1-OXIDE', 'GPR40 Activator 2', 'GPR40 Activator 2', '1312787-30-6']"	539.14363	4.496740000000004	both	mcebio	pluskal_mce_1D1_O2_id
LMXYVLFTZRPNRV-KMKOMSMNSA-N	LMXYVLFTZRPNRV	O=C1Nc2c(cc(I)cc2)C1=Cc1cc(Br)c(O)c(Br)c1	O=C1Nc2c(cc(I)cc2)/C1=C/c1cc(Br)c(O)c(Br)c1	gw5074	['gw5074', '220904-83-6', 'GW 5074', 'GW-5074', 'Raf1 Kinase Inhibitor I', '1233748-60-1', '5-Iodo-3-[(3,5-dibromo-4-hydroxyphenyl)methylene]-2-indolinone', '(3Z)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one', '3-(3,5-dibromo-4-hydroxybenzylidene)-5-iodoindolin-2-one', 'GW5074 Z-isomer', 'GW-5074 Z-isomer', '(Z)-GW 5074', 'B7W8RS1GG2', '3-(3,5-Dibromo-4-hydroxy-benzylidene)-5-iodo-1,3-dihydro-indol-2-one', 'CHEMBL72365', '(Z)-3-(3,5-Dibromo-4-hydroxybenzylidene)-5-iodoindolin-2-one', 'GW-5074, (Z)-', '5-iodo-3-((3,5-dibromo-4-hydroxyphenyl)methylene)-2-indolinone', '3-(3,5-Dibromo-4-hydroxybenzyliden)-5-iodo-1,3-dihydroindol-2-one', '(3Z)-3-((3,5-Dibromo-4-hydroxyphenyl)methylene)-1,3-dihydro-5-iodo-2H-indol-2-one', '2H-Indol-2-one, 3-((3,5-dibromo-4-hydroxyphenyl)methylene)-1,3-dihydro-5-iodo-, (3Z)-', 'SR-01000075897', 'STO521', 'GW5074, powder', 'Tocris-1381', 'BiomolKI_000056', 'Lopac-G-6416', 'BiomolKI2_000062', 'UNII-B7W8RS1GG2', 'UNII-P0LE4QW0S6', 'P0LE4QW0S6', 'Lopac0_000510', 'BMK1-F8', 'BSPBio_001275', 'SCHEMBL149921', 'GTPL8072', 'BCBcMAP01_000125', 'DTXSID10421368', 'EX-A889', 'HMS1362O17', 'HMS1792O17', 'HMS1990O17', 'HMS3261F21', 'HMS3403O17', 'HMS3412K12', 'HMS3676K12', 'BCP06316', 'Tox21_500510', 'BDBM50085415', 'EI-307', 'HSCI1_000002', 'MFCD09971042', 'NSC755765', 'NSC756228', 'AKOS024456562', 'CCG-100660', 'CCG-221814', 'CS-0092', 'NSC-755765', 'NSC-756228', 'SDCCGSBI-0050494.P002', 'IDI1_002223', 'NCGC00015478-01', 'NCGC00015478-02', 'NCGC00015478-03', 'NCGC00015478-04', 'NCGC00015478-05', 'NCGC00015478-06', 'NCGC00015478-07', 'NCGC00015478-09', 'NCGC00015478-19', 'NCGC00025134-01', 'NCGC00025134-02', 'NCGC00025134-03', 'NCGC00025134-04', 'NCGC00025134-05', 'NCGC00025134-06', 'NCGC00261195-01', 'AC-32865', 'AS-55911', 'HY-10542', 'G6416 (GW5074)', 'EU-0100510', 'S2872', 'G 6416', 'K00053', 'A900890', 'J-510576', 'SR-01000075897-1', 'SR-01000075897-3', 'BRD-K07859598-001-03-9', 'Q27077947', '(3Z)-3-[(3,5-dibromo-4-hydroxy-phenyl)methylene]-5-iodo-indolin-2-one', '3-(3, 5-Dibromo-4-hydroxybenzylidine-5-iodo-1,3-dihydro-indol-2-one)', '3-(3,5-Dibromo-4-hydroxy-benzylidene)-5-iodo-1,3-dihydr o-indol-2-one', '3-(3,5-dibromo-4-hydroxybenzylidene)-5-iodo-1,3-dihydroindol-2-one', '3-(3,5-Dibromo-4-hydroxy-benzylidene)-5-iodo-1,3-dihydro-indol-2-one;GW5074', '3-[1-(3,5-Dibromo-4-hydroxy-phenyl)-meth-(Z)-ylidene]-5-iodo-1,3-dihydro-indol-2-one', '3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one', 'EC-000.2403', 'gw5074', 'GW 5074', '220904-83-6']	518.796651	4.062060000000001	negative	mcebio	pluskal_mce_1D1_O2_id
IQIKXZMPPBEWAD-CQSZACIVSA-N	IQIKXZMPPBEWAD	CC(C)c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1	CC(C)c1ccc(CC(=O)N[C@H](C)c2ncc(OCC(F)(F)F)cc2)cc1	MK-8998	['MK-8998', 'Suvecaltamide', '953778-58-0', 'JZP385', 'Cx-8998', '(R)-2-(4-isopropylphenyl)-N-(1-(5-(2,2,2-trifluoroethoxy)pyridin-2-yl)ethyl)acetamide', 'Suvecaltamide [USAN]', 'JZP-385', 'MIA4WMP8QN', 'CHEMBL1684950', 'MK8998', '2-(4-propan-2-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide', 'Benzeneacetamide, 4-(1-methylethyl)-N-((1R)-1-(5-(2,2,2-trifluoroethoxy)-2-pyridinyl)ethyl)-', 'MK-8998 free base', 'UNII-MIA4WMP8QN', 'SUVECALTAMIDE [INN]', 'SUVECALTAMIDE [WHO-DD]', 'SCHEMBL1065999', 'GTPL12648', 'BCP18693', 'EX-A2479', 'BDBM50192668', 'WHO 11291', 'AKOS032945005', 'compound 1 [PMID: 27579577]', 'compound 1 [PMID: 34582192]', 'CS-6198', 'AC-35480', 'BS-17962', 'CID 24765479', 'HY-101096', 'C77290', 'A922518', '2-(4-isopropylphenyl)-n-[(1r)-1-(5-(2,2,2-trifluoroethoxy)pyridin-2-yl)ethyl]acetamide', '4-(1-METHYLETHYL)-N-((1R)-1-(5-(2,2,2-TRIFLUOROETHOXY)-2-PYRIDINYL)ETHYL)BENZENEACETAMIDE', 'MK-8998', 'MK-8998', '953778-58-0']	380.171163	3.939460000000003	positive	mcebio	pluskal_mce_1D1_O3_id
SHHUPGSHGSNPDB-UHFFFAOYSA-N	SHHUPGSHGSNPDB	O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1	O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1	AdipoRon	['AdipoRon', '924416-43-3', '2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide', 'SC-396658', 'ND7UVH6GKJ', 'CHEMBL3393145', '2-(4-Benzoylphenoxy)-N-[1-(phenylmethyl)-4-piperidinyl]acetamide', 'MFCD08271060', '2-(4-Benzoylphenoxy)-N-(1-(phenylmethyl)-4-piperidinyl)acetamide', 'Acetamide, 2-(4-benzoylphenoxy)-N-(1-(phenylmethyl)-4-piperidinyl)-', 'C27H28N2O3', 'UNII-ND7UVH6GKJ', 'SCHEMBL17938602', 'EX-A283', 'HMS3653C18', 'BCP08895', 'ZLB41643', 'Acetamide,2-(4-benzoylphenoxy)-N-[1-(phenylmethyl)-4-piperidinyl]-', 'BDBM50059083', 's7365', 'AKOS007999700', 'AM85966', 'CCG-268984', 'SB17384', 'NCGC00370758-10', 'AC-35903', 'AS-35052', 'HY-15848', 'SY103513', 'FT-0700407', 'SW219831-1', 'EN300-80366', 'AN-465/43506510', 'Z32352521', '2-(4-benzoylphenoxy)-N-(1-benzyl-4-piperidinyl)acetamide', 'STL507766', 'DA-35356', 'N-(1-benzylpiperidin-4-yl)-2-[4-(phenylcarbonyl)phenoxy]acetamide', 'AdipoRon', 'AdipoRon', '924416-43-3']	428.209993	3.4506600000000027	positive	mcebio	pluskal_mce_1D1_O3_id
BTTNOGHPGJANSW-IBGZPJMESA-N	BTTNOGHPGJANSW	CC(=O)NCC1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1	CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1	Radezolid	"['Radezolid', '869884-78-6', 'RX-1741', 'RX-103', ""N-[[(5S)-3-[2-Fluoro-4'-[[(1H-1,2,3-triazol-5-ylmethyl)amino]methyl][1,1'-biphenyl]-4-yl]-2-oxo-5-oxazolidinyl]methyl]acetamide"", 'rx103', 'RX-01_667', '53PC6LO35W', 'MMV688327', 'RX-013', 'RX1741', ""(S)-N-((3-(4'-((((1H-1,2,3-triazol-5-yl)methyl)amino)methyl)-2-fluoro-[1,1'-biphenyl]-4-yl)-2-oxooxazolidin-5-yl)methyl)acetamide"", 'N-[[(5S)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide', ""N-{[(5S)-3-(2-Fluoro-4'-{[(1H-1,2,3-triazol-5-ylmethyl)amino]methyl}biphenyl-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide"", 'Radezolid [USAN]', 'AND RX-01_667', 'RX-O1_667', 'Radezolid [USAN:INN]', 'UNII-53PC6LO35W', 'RX 1741', ""(5S)-N-[3-(2-fluoro-4'-{[(1H-[1,2,3]triazol-4-ylmethyl)-amino]-methyl)-biphenyl-4-yl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide"", ""(5S)-N-[3-(2-fluoro-4'-{[(1H-[1,2,3]triazol-4-ylmethyl)-amino]-methyl}-biphenyl-4-yl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide"", ""N-(((5S)-3-(2-Fluoro-4'-(((1H-1,2,3-triazol-5-ylmethyl)amino)methyl)biphenyl-4-yl)-2-oxo-1,3-oxazolidin-5-yl)methyl)acetamide"", 'RD8', 'RADEZOLID [INN]', 'Radezolid (USAN/INN)', 'RADEZOLID [WHO-DD]', 'CHEMBL455461', 'SCHEMBL1035776', 'SCHEMBL10109382', 'GTPL10849', 'BTTNOGHPGJANSW-IBGZPJMESA-N', 'DTXSID301007238', 'EX-A1247', 'AKOS027326714', 'CS-0688', 'DB12339', 'Rx-01-667', 'AC-36840', 'HY-14800', 'MS-27854', 'NS00072440', 'D09369', 'F84823', 'A902025', 'Q7280139', ""Acetamide, N-(((5S)-3-(2-fluoro-4'-(((1H-1,2,3-triazol-5-ylmethyl)amino)methyl)(1,1'-biphenyl)-4-yl)-2-oxo-5-oxazolidinyl)methyl)-"", ""N-((3-(2-fluoro-4'-(((1H-1,2,3-triazol-5-ylmethyl)amino)methyl)(1,1'-biphenyl)-4-yl)-2-oxo-5-oxazolidinyl)methyl)acetamide"", ""N-({(5S)-3-[2-fluoro-4'-({[(1H-1,2,3-triazol-4-yl)methyl]amino}methyl)[1,1'-biphenyl]-4-yl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide"", 'N-[[(5S)-3-[3-fluoro-4-[4-[(1H-triazol-5-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide', ""N-{ [(5S)-3-(2-fluoro-4'-{[(1H-1,2,3-triazol-5-ylmethyl)amino]methyl}biphenyl-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide"", 'Radezolid', 'Radezolid', '869884-78-6']"	438.181567	1.49185	both	mcebio	pluskal_mce_1D1_O3_id
SGEUNORSOZVTOL-CABZTGNLSA-N	SGEUNORSOZVTOL	CC(Nc1cc2c(cc1)-c1nc(N3C(=O)OCC3C(F)F)cn1CCO2)C(N)=O	C[C@H](Nc1cc2c(cc1)-c1nc(N3C(=O)OC[C@H]3C(F)F)cn1CCO2)C(N)=O	GDC-0077	['GDC-0077', 'Inavolisib', '2060571-02-8', 'RG6114', 'GDC0077', 'Ro7113755', 'Inavolisib [USAN]', 'L4C1UY2NYH', '(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide', '(S)-2-((2-((S)-4-(difluoromethyl)-2-oxooxazolidin-3-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)amino)propanamide', 'RG-6114', 'RO-7113755', 'N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide', 'Propanamide, 2-((2-((4S)-4-(difluoromethyl)-2-oxo-3-oxazolidinyl)-5,6-dihydroimidazo(1,2-d)(1,4)benzoxazepin-9-yl)amino)-, (2S)-', 'MFCD31382124', 'SGEUNORSOZVTOL-CABZTGNLSA-N', 'X3N', 'INAVOLISIB [INN]', 'UNII-L4C1UY2NYH', 'INAVOLISIB [WHO-DD]', 'GTPL9636', 'CHEMBL4650215', 'SCHEMBL18360780', 'BDBM295665', 'AMY16810', 'EX-A2685', 'NSC800729', 's8668', 'US10112932, Compound 101', 'WHO 11204', 'AKOS040741785', 'AT36699', 'CS-6459', 'DB15275', 'GDC-0077; RG6114', 'NSC-800729', 'AC-31594', 'MS-26989', 'HY-101562', 'A903455', 'GDC-0077;RG6114;RO-7113755', '(2S)-2-((2-((4S)-4-(DIFLUOROMETHYL)-2-OXO-3-OXAZOLIDINYL)-5,6-DIHYDROIMIDAZO(1,2-D)(1,4)BENZOXAZEPIN-9-YL)AMINO)PROPANAMIDE', '(2S)-2-({4-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatricyclo[8.4.0.0,tetradeca-1(14),2,4,10,12-pentaen-12-yl}amino)propanamide', '(S)-2-((2-((S)-4-(difluoromethyl)- 2-oxooxazolidin-3-yl)-5,6- dihydrobenzo[f]imidazo[1,2- d][1,4]oxazepin-9- yl)amino)propanamide', '(S)-2-((2-((S)-4-(Difluoromethyl)-2-oxooxazolidin-3-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)propanamide (GDC-0077)', 'GDC-0077', 'GDC-0077', '2060571-02-8']	407.140511	0.2148500000000001	negative	mcebio	pluskal_mce_1D1_O3_id
LKEGXJXRNBALBV-PMCHYTPCSA-N	LKEGXJXRNBALBV	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1	dBET1	['dBET1', '1799711-21-9', '2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)butyl)acetamide', 'CHEMBL4094346', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide', 'dBET-1', 'SCHEMBL17553399', 'EX-A1817', 'ZWC71121', 'BDBM50544938', 's8296', 'AKOS032962867', '(6S)-4-(4-Chlorophenyl)-N-[4-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetyl]amino]butyl]-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide', 'AC-35891', 'BP-27851', 'HY-101838', 'CS-0021961', 'D70029', 'A936398', 'EN300-26567647', 'Z3070465669', '2-((S,Z)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-(2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)acetamido)butyl)acetamide', 'N-(4-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,2,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}butyl)-2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}acetamide', 'dBET1', 'dBET1', '1799711-21-9']	784.219444	2.592360000000001	both	mcebio	pluskal_mce_1D1_O3_id
AQSSMEORRLJZLU-UHFFFAOYSA-N	AQSSMEORRLJZLU	Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(O)c2)c1	Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(O)c2)c1	867334-05-2	['867334-05-2', 'TG 100572', 'TG-100572', '4-chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[e][1,2,4]triazin-7-yl)phenol', '4-chloro-3-(5-methyl-3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)benzo[e][1,2,4]triazin-7-yl)phenol', 'TG100572', 'CHEMBL400402', '4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol', 'Phenol, 4-chloro-3-(5-methyl-3-((4-(2-(1-pyrrolidinyl)ethoxy)phenyl)amino)-1,2,4-benzotriazin-7-yl)-', 'Phenol, 4-chloro-3-[5-Methyl-3-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]aMino]-1,2,4-benzotriazin-7-yl]-', 'SCHEMBL4269019', 'AMY20612', 'BCP18234', 'BDBM50221566', 'NSC800949', 'AKOS030526952', 'CS-0783', 'NSC-800949', 'NCGC00378690-01', 'HY-10184', 'A916936', 'US8481536, 449', 'US8481536, 597', '867331-64-4', 'TG 100572 (Hydrochloride)', 'TG 100572 Hydrochloride', 'TG100572 HCl', '867331-64-4 (HCl)', '4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[E][1,2,4]triazin-7-yl)phenol hydrochloride', 'TG-100572 Hydrochloride', 'SCHEMBL4268361', 'DTXSID80647593', 'TG-100572 HCl', 'BCP21364', 'CS-0784', 'HY-10185', 'MS-29510', 'F84837', 'A922652', 'TG-100572; TG 100572; TG100572; TG-100572 HCl', '4-Chloro-3-(5-methyl-3-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}-1,2,4-benzotriazin-7-yl)phenol--hydrogen chloride (1/1)', '4-Chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol,hydrochloride', '4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;hydrochloride', '4-chloro-3-{5-methyl-3-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylamino]-benzo[1,2,4]triazin-7-yl}-phenol hydrochloride', '867334-05-2', 'TG 100572 (Hydrochloride)', '867331-64-4']	475.177503	3.028230000000001	both	mcebio	pluskal_mce_1D1_O3_id
MFFMDFFZMYYVKS-SECBINFHSA-N	MFFMDFFZMYYVKS	NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	Sitagliptin	['Sitagliptin', '486460-32-6', 'Xelevia', 'MK-0431', '(R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'LEZ763', 'Tesavel', 'sitagliptina', 'sitagliptine', 'sitagliptinum', 'Zituvio', 'UNII-QFP0P1DV7Z', 'QFP0P1DV7Z', '(3R)-3-AMINO-1-[3-(TRIFLUOROMETHYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'CHEBI:40237', 'HSDB 7516', 'LEZ 763', 'LEZ-763', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'DTXSID70197572', 'EC 690-730-1', 'Sitagliptin (Metformin,MK-0431)', '7-((3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl)-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo(4,3-a)', '790712-60-6', '(2R)-4-OXO-4-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO(1,2,4)TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', '1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydor-3-(trifluoromethyl)-', 'Sitagliptin [INN]', 'MK0431', 'Sitagliptin (Prop.INN)', 'SR-05000001748', 'C16H15F6N5O', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE', '(3R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin (13)', '(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin; MK0431', 'SITAGLIPTIN [MI]', 'SITAGLIPTIN [HSDB]', 'SITAGLIPTIN [USAN]', 'SITAGLIPTIN [VANDF]', 'CHEMBL1422', 'SCHEMBL17783', '(3R)-3-Amino-1-', 'BSPBio_002262', 'SITAGLIPTIN [WHO-DD]', 'MLS006011959', 'SITAGLIPTIN [EMA EPAR]', 'Sitagliptin [USAN:INN:BAN]', 'GTPL6286', '(2R)-4-oxo-4-', 'BDBM11162', 'AMY6930', 'DTXCID30120063', '1x70', 'HMS2093F20', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', '4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine', 'EX-A2816', 'WHO 8692', 'MFCD09838015', 'NSC813215', 'ZITUVIMET COMPONENT SITAGLIPTIN', 'AKOS015888724', 'CCG-268731', 'DB01261', 'NSC-813215', 'NCGC00178734-03', 'NCGC00178734-06', 'NCGC00178734-13', '7-[(3r)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine', 'AS-19118', 'HY-13749', 'SMR002546724', 'SBI-0206871.P001', 'Sitagliptin 100 microg/mL in Acetonitrile', 'NS00000425', 'S5079', 'A25516', 'D08516', 'EN300-119510', 'AB01563393_01', 'AR-270/43507782', 'Q419832', 'Q-101366', 'Q-201711', 'SR-05000001748-1', 'BRD-K19416115-001-01-2', 'BRD-K19416115-001-03-8', 'Z1521553713', '(1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorobenzyl)propylamine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a] pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-a', '(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride', '(R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-.GAMMA.-OXO-3-(TRIFLUOROMETHYL)-.ALPHA.-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (.ALPHA.R)-', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-gamma-OXO-3-(TRIFLUOROMETHYL)-alpha-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (alphaR)-', '1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-', '3-oxo-1-(2,4,5-trifluorobenzyl)-3-(3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)propylamine', 'ACT02665', 'A14377', '654671-77-9', 'Sitagliptin (phosphate monohydrate)', 'Sitagliptin phosphate monohydrate', 'Januvia', 'Sitagliptin phosphate hydrate', 'Glactiv', '(R)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate hydrate', 'Sitagliptin monohydrate', 'Sitagliptin phosphate [USAN]', 'ONO-5435', 'sitagliptin monophosphate monohydrate', 'TS63EW8X6F', 'sitagliptin phosphate anhydrous', '654671-77-9 (Phosphate hydrate)', 'Sitagliptin phosphate (USAN)', 'Sitagliptin monophosphate', '(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid;hydrate', '(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one Phosphate Monohydrate.', 'UNII-TS63EW8X6F', 'Januvia (TN)', 'MFCD10001393', 'SITAGPLIPTIN MONOHYDRATE', 'SCHEMBL1039535', 'CHEMBL1201174', 'AMY1793', 'DTXSID50904746', 'Sitagliptin monophosphate anhydrous', 'SITAGLIPTIN PHOSPHATE [JAN]', 'HY-13749B', 'MK-431', 's4002', 'SITAGLIPTIN PHOSPHATE [VANDF]', 'SITAGLIPTIN PHOSPHATE [MART.]', 'Sitagliptin phosphate hydrate (JP17)', 'AKOS015895530', 'SITAGLIPTIN PHOSPHATE [USP-RS]', 'AC-1939', 'CCG-213562', 'CS-3683', 'AS-18643', 'BS164409', 'SITAGLIPTIN PHOSPHATE [ORANGE BOOK]', 'SITAGLIPTIN PHOSPHATE HYDRATE [JAN]', 'SITAGLIPTIN PHOSPHATE [USP MONOGRAPH]', 'JANUMET COMPONENT SITAGLIPTIN PHOSPHATE', 'D06645', 'STEGLUJAN COMPONENT SITAGLIPTIN PHOSPHATE', 'STELUJAN COMPONENT SITAGLIPTIN PHOSPHATE', 'SITAGLIPTIN PHOSPHATE COMPONENT OF JANUMET', 'SITAGLIPTIN MONOPHOSPHATE MONOHYDRATE [MI]', 'SITAGLIPTIN PHOSPHATE COMPONENT OF STEGLUJAN', 'SITAGLIPTIN PHOSPHATE COMPONENT OF STELUJAN', 'SITAGLIPTIN PHOSPHATE MONOHYDRATE [WHO-DD]', 'Q27290248', 'SITAGLIPTIN PHOSPHATE MONOHYDRATE [EP MONOGRAPH]', '(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine dihydrogenphosphate monohydrate', '(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine dihydrogenphosphate monohydrate', '(R)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate hydra', '1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8- tetrahydro-3-(trifluoromethyl)-, phosphate (1:1) monohydrate', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE, 7-((3R)-3-AMINO-1-OXO-4-(2,4,5-TRIFLUOROPHENYL)BUTYL)-5,6,7,8-TETRAHYDRO-3-(TRIFLUOROMETHYL), PHOSPHATE (1:1) MONOHYDRATE', '1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, phosphate (1:1), monohydrate', '7-((3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4- triazolo(4,3-a)pyrazine monophosphate monohydrate', '7-(3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine phosphate hydrate', '7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine phosphate (1:1) monohydrate', '7-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine monophosphate monohydrate', 'MK-0431 (phosphate monohydrate)', 'Sitagliptin', 'Sitagliptin (phosphate monohydrate)', '654671-77-9']	407.118079	1.85237	both	mcebio	pluskal_mce_1D1_O3_id
JZWUKILTKYJLCN-XEGCMXMBSA-N	JZWUKILTKYJLCN	Nc1nc(-c2ccc(CC(N)C(=O)O)cc2)cc(OC(c2ccc(-c3cc(F)ccc3)cc2)C(F)(F)F)n1	Nc1nc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc(OC(c2ccc(-c3cc(F)ccc3)cc2)C(F)(F)F)n1	945976-43-2	"['945976-43-2', 'LP-533401', 'LP533401', '(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid', 'LP 533401', 'CHEMBL511275', 'LP-533401 (free base)', ""(2S)-2-amino-3-(4-(2-amino-6-(2,2,2-trifluoro-1-(3'-fluoro-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoic acid"", 'SCHEMBL307901', 'GTPL11405', 'BCP19309', 'VMB97643', 'BDBM50019143', 'AKOS040741971', 'CS-7843', 'HY-15849', 'MS-29740', 'LP 533401;LP-533401', ""(2S)-2-Amino-3-(4-(2-amino-6-(2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoic acid"", '1040526-12-2', 'LP-533401 hydrochloride', 'LP533401 hcl', 'LP-533401 HCl', ""(2S)-2-Amino-3-(4-(2-amino-6-(2,2,2-trifluoro-1-(3'-fluoro-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoic acid hydrochloride"", '(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid;hydrochloride', 'C27H23ClF4N4O3', 'EX-A717', 'BCP19059', 'HY-15849A', 'MFCD18803629', 'AC-35546', 'MS-30214', 'CS-0028599', 'A896298', 'J-690015', ""(2S)-2-Amino-3-(4-(2-amino-6-(2,2,2-trifluoro-1-(3'-fluoro-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoicacidhydrochloride"", '4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-imidazol-2-yl]-1-piperidyl]-1H-pyrazolo[3,4-d]pyrimidine', 'L-_Phenylalanine, 4-_[2-_amino-_6-_[2,_2,_2-_trifluoro-_1-_(3-_fluoro[1,_1-_biphenyl]_-_4-_yl)_ethoxy]_-_4-_pyrimidinyl]_-_, hydrochloride (1:1)', ""L-phenylalanine, 4-[2-amino-6-[2,2,2-trifluoro-1-(3'-fluoro[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-, Hydrochloride"", ""L-phenylalanine, 4-[2-amino-6-[2,2,2-trifluoro-1-(3'-fluoro[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-, hydrochloride (1:1)"", '945976-43-2', 'LP-533401 hydrochloride', '1040526-12-2']"	526.162803	3.456220000000004	positive	mcebio	pluskal_mce_1D1_O3_id
VZQDDSYKVYARDW-UHFFFAOYSA-N	VZQDDSYKVYARDW	CC(C)(C)C(=O)Nc1cc2c(cc1)-c1ccccc1C(=O)C2=O	CC(C)(C)C(=O)Nc1cc2c(cc1)-c1ccccc1C(=O)C2=O	345630-40-2	['345630-40-2', 'SF1670', 'PTP CD45 Inhibitor', 'SF1670(PTENinhibitor)', 'N-(9,10-Dihydro-9,10-dioxo-2-phenanthrenyl)-2,2-dimethyl-propanamide', 'N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide', 'CHEMBL51314', 'SF 1670', 'PTPase CD45 Inhibitor', 'Protein Tyrosine Phosphatase CD45 Inhibitor', 'PTP Inhibitor XIX', 'N-(9,10-Dioxo-9,10-dihydro-phenanthren-2-yl)-2,2-dimethyl-propionamide', 'SCHEMBL458603', 'SF1670 (PTEN inhibitor)', 'N-(9,10-dioxophenanthren-2-yl)-2,2-dimethylpropanamide', 'HMS3653A12', 'BCP08444', 'EX-A2439', 'VNA63040', 'BDBM50099692', 'HSCI1_000333', 's7310', 'AKOS027470157', 'CCG-267547', 'CS-6115', 'NCGC00187646-01', 'AC-32633', 'AS-57496', 'BP-22844', 'HY-15842', 'SW219904-1', 'C74777', 'J-019646', 'BRD-K21357983-001-01-3', 'N-(9,10-dihydro-9,10-dioxophethren-7-yl)pivalamide', 'N-(9,10-dihydro-9,10-dioxophenanthren-7-yl)pivalamide', 'N-(9,10-Dihydro-9,10-dioxo-2-phenanthrenyl)-2,2-dimethylpropanamide', 'N-(9,10-Dioxo-9,10-dihydro-phenanthrene-2-yl)-2,2-dimethyl-propionamide', 'N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)-2,2-dimethylpropanamide', 'N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)-2,2-dimethylpropionamide', 'Propanamide, N-(9,10-dihydro-9,10-dioxo-2-phenanthrenyl)-2,2-dimethyl-', 'SF 1670;SF-1670', 'N-(9,10-Dioxo-9,10-dihydrophenanthrene-2-yl)-2,2-dimethylpropionamide', '345630-40-2', 'SF1670', '345630-40-2']	307.120843	2.847150000000001	both	mcebio	pluskal_mce_1D1_O3_id
YVAFBXLHPINSIK-UHFFFAOYSA-N	YVAFBXLHPINSIK	CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C	CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C	Litronesib Racemate	['Litronesib Racemate', '546111-97-1', 'Litronesib (Racemate)', 'LitronesibRacemate', 'KF-89617 Racemate', 'LY-2523355 Racemate', 'SCHEMBL368285', 'DTXSID701100440', 'N-[(5R)-4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide', 'HY-14846A', 'AKOS032945071', 'CS-6125', 'MS-29499', 'F85488', 'A917117', 'N-[4-(2,2-Dimethyl-1-oxopropyl)-5-[[[[2-(ethylamino)ethyl]sulfonyl]amino]methyl]-4,5-dihydro-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide', 'N-[4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide', 'LY2523355 (Racemate)', 'Litronesib Racemate', 'Litronesib (Racemate)', '546111-97-1']	511.228697	2.368390000000001	both	mcebio	pluskal_mce_1D1_O3_id
COSPVUFTLGQDQL-UHFFFAOYSA-N	COSPVUFTLGQDQL	COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1	COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1	NELOTANSERIN	"['NELOTANSERIN', '839713-36-9', 'APD125', 'APD-125', '1-[3-(4-BROMO-1-METHYL-1H-PYRAZOL-5-YL)-4-METHOXYPHENYL]-3-(2,4-DIFLUOROPHENYL)UREA', '1-[3-(4-bromo-2-methylpyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea', '1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea', '4ZA73QEW2P', 'CHEMBL598172', '1-(3-(4-Bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl)-3-(2,4-difluorophenyl)urea', 'Nelotanserin [USAN:INN]', 'UNII-4ZA73QEW2P', 'APD125(Nelotanserin)', 'Nelotanserin (USAN/INN)', 'NELOTANSERIN [INN]', 'NELOTANSERIN [USAN]', 'C18H15BrF2N4O2', 'SCHEMBL2345325', 'APD 125', 'DTXSID40232868', 'CHEBI:177438', 'COSPVUFTLGQDQL-UHFFFAOYSA-N', 'BCP24992', 'EX-A3147', 'BDBM50324541', 'MFCD16619341', 'AKOS027255058', 'CS-5984', 'DB12555', 'SB19023', ""N-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-N'-(2,4-difluorophenyl)-Urea"", 'AS-30117', 'HY-10559', 'NS00072232', 'D09645', 'Q6990276', '1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2,4-difluoro-phenyl)-urea', '1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2,4-difluoro-phenyl)urea', '1-[3-(4-bromo-2-methylpyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-diluorophenyl)urea', '1-(3-(4-BROMO-2-METHYL-2H-PYRAZOL-3-YL)-4-METHOXYPHENYL)-3-(2,4- DIFLUOROPHENYL)UREA', ""UREA, N-(3-(4-BROMO-1-METHYL-1H-PYRAZOL-5-YL)-4-METHOXYPHENYL)-N'-(2,4-DIFLUOROPHENYL)-"", 'NELOTANSERIN', 'Nelotanserin', '839713-36-9']"	436.034644	3.176750000000001	both	mcebio	pluskal_mce_1D1_O4_id
SOLIIYNRSAWTSQ-UHFFFAOYSA-N	SOLIIYNRSAWTSQ	O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	Indibulin	['Indibulin', '204205-90-3', '2-(1-(4-chlorobenzyl)-1H-indol-3-yl)-2-oxo-N-(pyridin-4-yl)acetamide', 'd-24851', 'ZIO-301', 'D 24851', '80K4H2RB8P', '2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide', 'ZIO 301;D 24851', '2-(1-(4-Chlorophenylmethyl)-1H-indol-3-yl)-2-oxo-N-(pyridin-4-yl)acetamide', 'Indibulin [INN]', '1H-Indole-3-acetamide, 1-[(4-chlorophenyl)methyl]-alpha-oxo-N-4-pyridinyl-', '2-{1-[(4-Chlorophenyl)methyl]-1H-indol-3-yl}-2-oxo-N-(pyridin-4-yl)acetamide', 'Indibulin [USAN:INN]', 'UNII-80K4H2RB8P', '1H-Indole-3-acetamide, 1-((4-chlorophenyl)methyl)-alpha-oxo-N-4-pyridinyl-', 'Indibulin (USAN/INN)', 'INDIBULIN [USAN]', 'C22H16ClN3O2', 'MLS006011745', 'CHEMBL49642', 'SCHEMBL3165856', 'DTXSID70174368', 'ZIO 301', 'SOLIIYNRSAWTSQ-UHFFFAOYSA-N', 'AMY21420', 'BCP33949', 'EX-A4542', 'BDBM50510963', 'MFCD05861105', 'NSC758489', 'AKOS005619980', 'D 24851ZIO 301', 'DB06169', 'NSC-758489', 'SB16543', 'NCGC00160428-01', 'NCGC00160428-02', 'BS-16422', 'HY-13649', 'SMR004703467', 'CS-0007536', 'FT-0745397', 'NS00072208', 'S0444', 'D10013', 'D82641', 'A934135', 'SR-01000883991', 'J-013299', 'SR-01000883991-1', 'Q27269154', '2-[1-(4-Chlorobenzyl)-1H-indol-3-yl]-2-oxo-N-(4-pyridinyl)acetamide', '2-[1-(4-chlorobenzyl)-1h-indol-3-yl]-2-oxo-n-pyridin-4-ylacetamide', 'ZIO 301;D 24851;ZIO301;D24851;ZIO-301;D-24851', '1H-Indole-3-acetamide, 1-[(4-chlorophenyl)methyl]-.alpha.-oxo-N-(4-pyridinyl)-', '2-[1-(4-chlorobenzyl)-1h-indol-3-yl]-2-oxo-n-(pyridin-4-yl)acetamide', 'STK783524', 'DB-066199', 'ZIO 301; D 24851', 'Indibulin', 'Indibulin', '204205-90-3']	389.093104	3.640950000000003	positive	mcebio	pluskal_mce_1D1_O4_id
IJPXOPBVXVPPEW-UHFFFAOYSA-N	IJPXOPBVXVPPEW	CCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2cccc(C)c2)n1	CCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2cccc(C)c2)n1	882366-16-7	['882366-16-7', 'SBI-115', 'm-Tolyl 5-chloro-2-(ethylsulfonyl)pyrimidine-4-carboxylate', 'm-Tolyl5-chloro-2-(ethylsulfonyl)pyrimidine-4-carboxylate', 'SB-115', '4-Pyrimidinecarboxylic acid, 5-chloro-2-(ethylsulfonyl)-, 3-methylphenyl ester', 'SBI 115; SBI115', '3-methylphenyl 5-chloro-2-(ethylsulfonyl)pyrimidine-4-carboxylate', 'BCP32736', 'EX-A4142', 'MFCD07537427', 's6806', 'AKOS001542821', 'AC-35685', 'BS-17873', 'HY-111534', 'CS-0043229', 'D81166', 'A934976', '(3-methylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate', '3-METHYLPHENYL 5-CHLORO-2-(ETHANESULFONYL)PYRIMIDINE-4-CARBOXYLATE', 'STL211477', '882366-16-7', 'SBI-115', '882366-16-7']	340.028456	1.77138	missing	mcebio	pluskal_mce_1D1_O4_id
KWRYMZHCQIOOEB-LBPRGKRZSA-N	KWRYMZHCQIOOEB	CC(Nc1c2[nH]cnc2ncn1)c1c(-c2ccccn2)nc2cc(F)ccc2c1	C[C@H](Nc1c2[nH]cnc2ncn1)c1c(-c2ccccn2)nc2cc(F)ccc2c1	AMG319	['AMG319', '1608125-21-8', 'AMG-319', '(S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine', '19DG7G1U5Q', 'J3.391.906I', 'AMG 319', 'N-((1S)-1-(7-Fluoro-2-(2-pyridyl)quinoline-3-yl)ethyl)-9H-purine-6-amine', 'N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine', 'N-{(1s)-1-[7-Fluoro-2-(Pyridin-2-Yl)quinolin-3-Yl]ethyl}-9h-Purin-6-Amine', 'UNII-19DG7G1U5Q', 'ACP319', '4wwn', 'ACP-319', 'GTPL8917', 'SCHEMBL4185718', 'CHEMBL4303596', 'C21H16FN7', 'DTXSID501046373', 'EX-A1028', 'MFCD28902228', 'NSC787137', 's7813', 'AKOS025404931', 'CCG-268471', 'CS-5266', 'NSC-787137', '3-Quinolinemethanamine, 7-fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-, (alphaS)-', 'NCGC00481653-02', 'AC-35300', 'AS-35220', 'HY-12948', 'Q27074435', 'Z3064248238', 'N-[(1S)-1-[7-Fluoro-2-(2-pyridinyl)-3-quinolinyl]ethyl]-9H-purin-6-amine', 'N-[(1S)-1-[7-FLUORO-2-(PYRIDIN-2-YL)QUINOLIN-3-YL]ETHYL]-7H-PURIN-6-AMINE', '3-QUINOLINEMETHANAMINE, 7-FLUORO-.ALPHA.-METHYL-N-9H-PURIN-6-YL-2-(2-PYRIDINYL)-, (.ALPHA.S)-', '3VC', '3-Quinolinemethanamine, 7-fluoro-a-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-, (aS)-', 'AMG319', 'AMG319', '1608125-21-8']	385.145122	2.6031200000000005	both	mcebio	pluskal_mce_1D1_O4_id
QCPDFNWJBQMXLI-UHFFFAOYSA-N	QCPDFNWJBQMXLI	Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	DIM-C-pPhOH	"['DIM-C-pPhOH', '4-(Di(1H-indol-3-yl)methyl)phenol', '151358-47-3', ""1,1-bis(3'-indolyl)-1-(p-hydroxyphenyl)methane"", '4-[bis(1H-indol-3-yl)methyl]phenol', 'DIM-C-pPhOH(CDIM8)', 'Phenol, 4-(di-1H-indol-3-ylmethyl)-', 'CDIM8', 'C-DIM8', 'C-DIM 8', ""1,1-bis(3'-indolyl)-1-(4-hydroxyphenyl)methane"", 'SCHEMBL3495495', 'CHEMBL1939127', 'BCP28949', 'MFCD03723253', 's6799', 'AKOS000358286', 'NCGC00340423-01', 'DS-18778', 'HY-112055', 'CS-0042518', 'F21373', 'AB01248912-03', 'A926361', '4-(di-1H-indol-3-ylmethyl)phenol', 'STK521918', '4-[Bis(1H-indole-3-yl)methyl]phenol', 'DIM-C-pPhOH', 'DIM-C-pPhOH', '151358-47-3']"	338.141913	4.051620000000002	missing	mcebio	pluskal_mce_1D1_O4_id
QMGYGOOYCNTEQO-UHFFFAOYSA-N	QMGYGOOYCNTEQO	Nc1nc(=O)n(-c2cccc(-c3ccccc3)c2)cc1Cl	Nc1nc(=O)n(-c2cccc(-c3ccccc3)c2)cc1Cl	Bobcat339	"['Bobcat339', '2280037-51-4', 'Bobcat339 free base', ""1-([1,1'-Biphenyl]-3-yl)-4-amino-5-chloropyrimidin-2(1H)-one"", 'CHEMBL4457636', '4-amino-5-chloro-1-(3-phenylphenyl)pyrimidin-2-one', ""4-amino-1-[1,1'-biphenyl]-3-yl-5-chloro-2(1H)-pyrimidinone"", 'Bobcat-339; Bobcat 339', 'SCHEMBL22468460', 'BCP31159', 'EX-A2976', 'BDBM50508775', 'MFCD32644557', 'AKOS037515655', 'BS-16178', 'HY-111558', 'CS-0087177', 'S6682', 'D81169', '4-amino-1-[1,1 inverted exclamation marka-biphenyl]-3-yl-5-chloro-2(1H)-pyrimidinone', '2436747-44-1', 'Bobcat339 (hydrochloride)', 'Bobcat339 hydrochloride', 'HY-111558A', 'MS-25038', 'CS-0087294', '4-amino-5-chloro-1-(3-phenylphenyl)pyrimidin-2-one;hydrochloride', 'Bobcat339', 'Bobcat339 (hydrochloride)', '2436747-44-1']"	297.06689	3.084350000000001	positive	mcebio	pluskal_mce_1D1_O4_id
ZVHNDZWQTBEVRY-UHFFFAOYSA-N	ZVHNDZWQTBEVRY	N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1	N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1	Cyt387	['Cyt387', 'MOMELOTINIB', '1056634-68-4', 'Cyt-387', 'CYT 387', 'N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)benzamide', 'CYT 11387', 'N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide', 'GS-0387', 'N-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]benzamide', 'Momelotinib (CYT387)', 'CYT-11387', 'N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)-amino)pyrimidin-4-yl)benzamide', 'N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide', '6O01GMS00P', 'CHEMBL1078178', 'CYT-0387', 'CYT11387', 'Momelotinib (CYT387,CYT-387)', 'Ojjaara', 'N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide', 'MFCD16038899', 'LM-1149', 'N-(Cyanomethyl)-4-(2-((4-(morpholin-4-yl)phenyl)amino)pyrimidin-4-yl)benzamide', 'Benzamide, N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)-', 'benzamide, n-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]-', 'Momelotinib [USAN]', 'Momelotinib [USAN:INN]', 'momelotinibum', 'UNII-6O01GMS00P', 'C23H22N6O2', 'C87', 'MOMELOTINIB [INN]', 'Momelotinib (USAN/INN)', 'MOMELOTINIB [WHO-DD]', 'MLS006011154', 'GTPL7791', 'SCHEMBL2237234', 'CHEBI:91407', 'EX-A260', 'ZVHNDZWQTBEVRY-UHFFFAOYSA-N', 'DTXSID801026049', 'HMS3244K19', 'HMS3244K20', 'HMS3244L19', 'HMS3295I01', 'HMS3655D12', 'HMS3744C15', 'BCP02328', 'CYT387,CYT 11387', 'BDBM50311017', 'NSC767598', 'NSC800800', 's2219', 'AKOS015904624', 'BCP9000570', 'CCG-264946', 'CS-0053', 'DB11763', 'NSC-767598', 'NSC-800800', 'SB14602', 'NCGC00244257-01', 'NCGC00244257-08', 'AC-23162', 'AS-19389', 'HY-10961', 'SMR004702928', 'SY060668', 'FT-0755949', 'NS00072547', 'SW219679-1', 'D10315', 'A857769', 'EN300-20694510', 'Q252602', 'J-001468', 'J-523159', 'BRD-K87737963-001-01-1', 'Z2235801913', 'N-(CYANOMETHYL)-4-(2-(4-MORPHOLINOANILINO)PYRIMIDIN-4-YL)BENZAMIDE', 'N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide', 'N-(Cyanomethyl)-4-[2-[(4-morpholinophenyl)amino]-4-pyrimidinyl]benzamide', 'N-(cyanomethyl)-4-[2-[4-(4-morpholinyl)anilino]-4-pyrimidinyl]benzamide', 'N-(cyanomethyl)-4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzamide', 'N-(Cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]benzamide;CYT387', 'CYT 11387, Cyt-387, N-(Cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]benzamide', 'Benzamide,N-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]-', '1056636-06-6', 'Momelotinib sulfate', 'CYT387 sulfate salt', 'CYT387 sulfate', 'CYT-387 sulfate', 'N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;sulfuric acid', 'CYT 387 sulfate', 'CYT387 2H2SO4 salt', 'DTXSID30735338', 'C23H26N6O10S2', 'BCP12875', 'CS-0765', 'HY-10962', 'MS-30703', 'F84834', 'A922136', 'CYT-387 sulfate;CYT 387 sulfate;momelotinib sulfate', 'N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)benzamide bis(sulfate)', 'BENZAMIDE, N-(CYANOMETHYL)-4-[2-[[4-(4-MORPHOLINYL)PHENYL]AMINO]-4-PYRIMIDINYL]-, SULFATE (1:2)', 'BENZAMIDE,N-(CYANOMETHYL)-4-[2-[[4-(4-MORPHOLINYL)PHENYL]AMINO]-4-PYRIMIDINYL]-,SULFATE (1:2)', 'Sulfuric acid--N-(cyanomethyl)-4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzamide (2/1)', 'CYT387 (sulfate salt)', 'Cyt387', 'Momelotinib sulfate', '1056636-06-6']	414.180424	1.400619999999999	both	mcebio	pluskal_mce_1D1_O4_id
KULPPFCRBINTBS-AWEZNQCLSA-N	KULPPFCRBINTBS	CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCCC3CCO)nc21	CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21	CDK12-IN-3	['CDK12-IN-3', '2220184-50-7', 'CHEMBL5188909', '2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol', 'CMPD 7', 'SCHEMBL23562130', 'BDBM50590456', 'AKOS040741560', 'MS-28700', 'HY-112261', 'CS-0044535', 'CDK12-IN-3', 'CDK12-IN-3', '2220184-50-7']	470.235414	2.2423300000000004	both	mcebio	pluskal_mce_1D1_O4_id
VMMKGVRPILDZML-UHFFFAOYSA-N	VMMKGVRPILDZML	COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1	COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1	AX-024	['AX-024', '1370544-73-2', '1-((4-(4-Fluorophenyl)-6-methoxy-2H-chromen-3-yl)methyl)pyrrolidine', '1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine', '1-{[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl}pyrrolidine', 'AX-024 free base', 'KB6W4N95QS', 'SCHEMBL903258', 'AX-024 (HCl)', 'CHEMBL4961479', 'GTPL11253', 'AX-24', 'AX024', 'BCP30051', 'EX-A2575', 'VEC54473', 'AX024;AX 024', '1-[[4-(4-Fluorophenyl)-6-methoxy-2H-1-benzopyran-3-yl]methyl]pyrrolidine', 'AT25068', 'CS-8052', 'AC-36153', 'MS-25174', 'HY-107390', 'Pyrrolidine, 1-[[4-(4-fluorophenyl)-6-methoxy-2H-1-benzopyran-3-yl]methyl]-', 'A16926', '1704801-24-0', 'AX-024 hydrochloride', 'AX-024 HCl', '1-((4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl)methyl)pyrrolidine hydrochloride', '1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine;hydrochloride', 'SCHEMBL21294284', 'BCP30050', 's6727', 'AKOS037515581', 'CS-8002', 'HY-107390A', 'BS-16035', 'C73277', 'AX-024 HCl;AX 024 HCl;AX024 HCl;AX024 hydrochloride ;AX 024 hydrochloride', 'AX-024', 'AX-024 hydrochloride', '1704801-24-0']	339.163457	3.090160000000002	positive	mcebio	pluskal_mce_1D1_O4_id
JNDVEAXZWJIOKB-JYRVWZFOSA-N	JNDVEAXZWJIOKB	Cc1c[nH]c(C=C2C(=O)Nc3ccccc23)c1CCC(=O)O	Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc23)c1CCC(=O)O	215543-92-3	['215543-92-3', 'su5402', 'SU-5402', 'SU 5402', '3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE', '3-[4-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid', '2-[(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-propanoic acid', '3-[3-(2-Carboxyethyl)-4-methylpyrrol-2-methylidenyl]-2-indolinone', '(Z)-3-(4-methyl-2-((2-oxoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid', 'CHEMBL89363', 'SU 5402 (GMP)', '3-{[3-(2-carboxyethyl)-4-methylpyrrol-2-yl]methylene}-2-indolinone', '(Z)-3-(4-Methyl-2-((2-oxoindolin-3-ylidene)-methyl)-1H-pyrrol-3-yl)propanoic acid', '3-{4-methyl-2-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid', 'CHEBI:63449', 'KDR Kinase Inhibitor, 5', 'MLS006010689', 'SCHEMBL177917', 'BDBM4882', 'GTPL11743', 'DTXSID90415361', 'BCPP000060', 'EX-A2844', 'HB3133', 'HY-10407G', 'AKOS015994575', 'CCG-267428', 'compound 1 [PMID: 10602697]', 'CS-0200', 'DB08577', 'ES-0043', 'NCGC00346878-09', 'HY-10407', 'SMR004701670', 'CS-0626115', 'NS00069276', 'SU-5402, >=98% (HPLC)', 'A19413', 'J-502595', 'Q27097781', 'Q27132630', 'SU5402 - CAS 215543-92-3', '(Z)-3-(4-methyl-2-((2-oxoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid;SU5402', '(Z)-3-[(3-(2-Carboxyethyl)-4-methylpyrrol-2-yl)methylidenyl]indolin-2-one', '2-[(1,2-Dihydro-2-oxo-3H-indol-3-yl idene)methyl]-4-methyl-1H-pyrrole-3-propanoic acid', '3-(4-methyl-2-((2-oxoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid', '3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid', '3-{4-methyl-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid', '215543-92-3', 'SU 5402', '215543-92-3']	296.116092	2.23357	both	mcebio	pluskal_mce_1D1_O4_id
ZFHWEWJDCFGRBO-UHFFFAOYSA-N	ZFHWEWJDCFGRBO	C=CCc1c(O)c(CNc2nc3ccccc3n2CCC)ccc1	C=CCc1c(O)c(CNc2nc3ccccc3n2CCC)ccc1	692269-09-3	['692269-09-3', '2-allyl-6-(((1-propyl-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol', 'CM 10', 'CM10', 'MLS000088199', '2-(2-Propen-1-yl)-6-[[(1-propyl-1H-benzimidazol-2-yl)amino]methyl]phenol', 'SMR000072438', '2-allyl-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol', '2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol', 'cid_889692', 'CHEMBL1371188', 'SCHEMBL17207516', 'BDBM37438', 'HMS2392P05', 'CM 10?', 'MFCD03683082', 'AKOS001490523', 'BS-17944', 'HY-135841', 'CS-0114373', 'D81413', '2-allyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol', '2-prop-2-enyl-6-[[(1-propyl-2-benzimidazolyl)amino]methyl]phenol', '2-(PROP-2-EN-1-YL)-6-{[(1-PROPYL-1H-1,3-BENZODIAZOL-2-YL)AMINO]METHYL}PHENOL', '2-(prop-2-en-1-yl)-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol', 'STK084384', '692269-09-3', 'CM10', '692269-09-3']	321.184112	3.1116400000000013	both	mcebio	pluskal_mce_1D1_O5_id
OAVGBZOFDPFGPJ-UHFFFAOYSA-N	OAVGBZOFDPFGPJ	CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1	CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1	Sotrastaurin	['Sotrastaurin', '425637-18-9', 'AEB071', 'AEB-071', '3-(1H-Indol-3-yl)-4-(2-(4-methylpiperazin-1-yl)quinazolin-4-yl)-1H-pyrrole-2,5-dione', '3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione', 'NVP-AEB071', 'CHEBI:90531', '7I279E1NZ8', '3-(1h-Indol-3-Yl)-4-[2-(4-Methylpiperazin-1-Yl)quinazolin-4-Yl]-1h-Pyrrole-2,5-Dione', 'Sotrastaurin (AEB071)', 'AEB 071', '1H-Pyrrole-2,5-dione, 3-(1H-indol-3-yl)-4-(2-(4-methyl-1-piperazinyl)-4-quinazolinyl)-', '949935-06-2', 'Sotrastaurin [USAN]', 'Sotrastaurin [USAN:INN]', 'sotrastaurina', 'sotrastaurine', 'sotrastaurinum', 'UNII-7I279E1NZ8', 'C25H22N6O2', 'Kinome_2717', 'Sotrastaurin (USAN/INN)', 'SOTRASTAURIN [INN]', 'NVP-AEB-071', 'SOTRASTAURIN [WHO-DD]', 'CHEMBL565612', 'GTPL7946', 'SCHEMBL2500835', 'BDBM33971', 'DTXSID70915192', 'OAVGBZOFDPFGPJ-UHFFFAOYSA-N', 'HMS3656D10', 'HMS3673M05', 'HMS3744G03', 'AMY10736', 'BCP07456', 'EX-A2802', 'NSC766819', 'NSC800935', 's2791', 'AKOS027422723', 'CCG-264999', 'CS-0090', 'DB12369', 'NSC-766819', 'NSC-800935', 'SB16638', 'NCGC00238621-01', 'NCGC00238621-09', 'AC-32050', 'AS-56373', 'HY-10343', 'NS00069692', 'SW220235-1', 'D09671', 'L10095', 'A857807', 'Q26331952', '3-(1H-indol-3-yl)-4-[2-(4-methyl-piperazin-1-yl)-quinazolin-4-yl]-pyrrole-2,5-dione', '1058706-31-2', '5-Hydroxy-4-(1H-indol-3-yl)-3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2H-pyrrol-2-one', 'LW4', 'Sotrastaurin', 'Sotrastaurin', '425637-18-9']	438.180424	1.0832299999999997	both	mcebio	pluskal_mce_1D1_O5_id
ZKYRYELHPFTZTI-SOFGYWHQSA-N	ZKYRYELHPFTZTI	COc1c(OC)cc(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1	COc1c(OC)cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1	MD2-IN-1	"['MD2-IN-1', '111797-22-9', '(2E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', '(E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', 'MDK7229', '450342-04-8', 'CHEMBL596041', 'SCHEMBL25296474', 'EX-A3243', 'MDK7229(MD2-IN-1)', 'MFCD01060969', 's6573', 'AKOS000991201', 'CS-7984', 'MS-25634', 'HY-103483', 'AB00092310-01', 'SR-01000216296', 'SR-01000216296-1', 'Z46069184', '(e)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one', '1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', 'STL519816', ""(E)-3,3',4,4',5-Pentamethoxychalcone"", '1-(3,4-Dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2-propene-1-one', 'MD2-IN-1', 'MD2-IN-1', '111797-22-9']"	358.141638	1.2042299999999997	positive	mcebio	pluskal_mce_1D1_O5_id
CJNMMPAEIYFQIJ-UHFFFAOYSA-N	CJNMMPAEIYFQIJ	Cc1ccc(NC(=O)Nc2c(N(CC(C)C)CC(C)C)ccc(-c3ccccc3-c3n[nH]nn3)c2)cc1	Cc1ccc(NC(=O)Nc2c(N(CC(C)C)CC(C)C)ccc(-c3ccccc3-c3n[nH]nn3)c2)cc1	IDO-IN-2	"['IDO-IN-2', '1668565-74-9', 'IDO-IN2', '1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea', 'PCC0208009', 'CHEMBL4207581', ""1-(4-(diisobutylamino)-2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-3-yl)-3-(p-tolyl)urea"", 'DO-IN-2', 'SCHEMBL16538162', 'CJNMMPAEIYFQIJ-UHFFFAOYSA-N', 'AMY16308', 'BCP20804', 'EX-A5286', 'BDBM50454785', 'AKOS032945020', 'CCG-269674', 'CS-6165', 'BS-16187', 'HY-100771', 'S8557', 'C73217', ""1-(4-(Diisobutylamino)-2'-(1H-tetrazol-5-yl)biphenyl-3-yl)-3-p-tolylurea"", ""1-(4-(Diisobutylamino)-2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-3-yl)-3-(p-tolyl)urea"", 'IDO-IN-2', 'PCC0208009', '1668565-74-9']"	497.290309	4.647940000000004	both	mcebio	pluskal_mce_1D1_O5_id
KPHDBQWTCKBKIL-XIJWKTHWSA-N	KPHDBQWTCKBKIL	NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O	NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	Substance P (1-7)	['Substance P (1-7)', 'Substance P(1-7)', 'CHEMBL589979', 'H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-OH', '1-7-SubstanceP', 'SCHEMBL17887920', 'HY-P1485', 'BDBM50308381', 'MFCD00076789', 'NCGC00167124-01', 'CS-0044424', 'Substance P(1-7) (TFA)', 'HY-P1485A', 'MS-31866', 'CS-0046306', '2828433-22-1', 'Substance P (1-7)', 'Substance P(1-7) (TFA)', None]	899.497735	-3.778910000000016	both	mcebio	pluskal_mce_1D1_O5_id
FNEHSJQRIWHZKS-UHFFFAOYSA-N	FNEHSJQRIWHZKS	Cc1c(C)n(CCCN2CCN(C)CC2)c2c1cc(Oc1cccc(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)c1)cc2	Cc1c(C)n(CCCN2CCN(C)CC2)c2c1cc(Oc1cccc(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)c1)cc2	ATM-3507	['ATM-3507', '1861449-70-8', 'MC4FSR36T2', '(3-((2,3-Dimethyl-1-(3-(4-methylpiperazin-1-yl)propyl)-1H-indol-5-yl)oxy)phenyl)(4-(4-fluorophenethyl)piperazin-1-yl)methanone', '[3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone', 'Methanone, (3-((2,3-dimethyl-1-(3-(4-methyl-1-piperazinyl)propyl)-1H-indol-5-yl)oxy)phenyl)(4-(2-(4-fluorophenyl)ethyl)-1-piperazinyl)-', 'ATM-3507 trihydrochloride', 'Anisina 3HCl', 'UNII-MC4FSR36T2', 'ATM3507 3HCl', 'ATM-3507 3HCl', 'SCHEMBL17448276', 'EX-A3536', 'NSC824722', 'AKOS032960473', 'NSC-824722', 'MS-30710', 'HY-100948', 'CS-0020618', 'ATM-3507 (trihydrochloride)', 'HY-100948B', 'CS-0100807', 'ATM-3507 trihydrochloride (1861449-70-8 free base)', 'ATM-3507', 'ATM-3507 (trihydrochloride)', None]	611.363554	4.255460000000004	positive	mcebio	pluskal_mce_1D1_O5_id
LYKMMUBOEFYJQG-UHFFFAOYSA-N	LYKMMUBOEFYJQG	c1ccc2OC(CN3CCCCC3)COc2c1	c1ccc2OC(CN3CCCCC3)COc2c1	Piperoxan	['Piperoxan', '59-39-2', 'Piperoxane', 'Benodaine', 'Fourneau 933', 'Piperidine,1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-', '933F', 'F933', '(rs)-piperoxane', '2-Piperidinomethyl-1,4-benzodioxan', '1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine', 'Piperidine, 1-(1,4-benzodioxan-2-ylmethyl)-', 'Fourneau-933', 'CHEMBL31836', 'DTXSID1046269', 'Piperidine, 1-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-', '9ZCS27634Y', '1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]piperidine', 'NCGC00160643-01', '1,4-Benzodioxane, 2-(piperidinomethyl)-', 'F-933', 'Piperoxano', 'Piperoxanum', 'Piperoxan [INN:BAN]', 'Piperoxane [INN-French]', 'Piperoxanum [INN-Latin]', 'Piperoxano [INN-Spanish]', 'BRN 0222516', 'UNII-9ZCS27634Y', 'PIPEROXAN [INN]', 'PIPEROXAN [MI]', 'Piperidinomethylbenzodioxan', '1,4-BENZODIOXAN, 2-(PIPERIDINOMETHYL)-', '(+/-)-PIPEROXANE', 'SCHEMBL83631', '5-20-03-00452 (Beilstein Handbook Reference)', '1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)piperidine', 'DTXCID9026269', 'LYKMMUBOEFYJQG-UHFFFAOYSA-N', '1-((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)piperidine', 'BCP19333', 'Tox21_111950', '2-Piperidinomethyl-1,4-benzodioxane', 'BDBM50017720', 'PDSP1_001101', 'PDSP2_001085', 'AKOS030227988', 'CAS-59-39-2', 'AS-70066', 'NS00114088', 'L001002', '4(5)-amino-5(4)-imidazolecarboxamide hydrochloride', 'Q3389064', '1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)piperidine #', '1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidine', '1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidine(Piperoxan)', 'PIPEROXAN1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidine', '165963-28-0', 'MFCD00242712', '1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]-piperidine', '135-87-5', 'Piperoxan (hydrochloride)', 'Piperoxan hydrochloride', 'Benodaine hydrochloride', 'Piperoxan HCl', '933F hydrochloride', 'Piperoxane hydrochloride', 'Benzodioxane hydrochloride', 'KS0DZ1UQNW', 'dl-Piperoxan hydrochloride', '2-Piperidinomethyl-1,4-benzodioxan hydrochloride', '2-(1-Piperidylmethyl)-1,4-benzodioxan hydrochloride', '1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;hydrochloride', 'Piperidine, 1-(1,4-benzodioxan-2-ylmethyl)-, hydrochloride', 'Piperidine,1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-, hydrochloride (1:1)', 'F 933 hydrochloride', 'Fourneau 933 hydrochloride', 'UNII-KS0DZ1UQNW', 'EINECS 205-222-3', '1-(1,4-Benzodioxan-2-ylmethyl)piperidine hydrochloride', 'Piperoxanhydrochloride', '1,4-Benzodioxan, 2-(1-piperidylmethyl)-, hydrochloride', 'F-933 HYDROCHLORIDE', 'SCHEMBL12503311', 'DTXSID00928851', 'FOURNEAU-933 HYDROCHLORIDE', 'BCP19331', 'EX-A1217', 'ZB0033', 'Piperidine, 1-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-, hydrochloride', 'CS-6070', 'AC-36835', 'MS-23812', 'HY-100850', 'S0116', 'F85476', 'Q27282408', '1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)piperidine hydrochloride', '1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidine hydrochloride', '1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]piperidine--hydrogen chloride (1/1)', 'PIPERIDINE, 1-((2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)METHYL)-, HYDROCHLORIDE (1:1)', 'Piperoxan', 'Piperoxan (hydrochloride)', '135-87-5']	233.141579	1.3874800000000005	positive	mcebio	pluskal_mce_1D1_O5_id
FJHHZXWJVIEFGJ-UHFFFAOYSA-N	FJHHZXWJVIEFGJ	COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1	COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1	Zibotentan	['Zibotentan', '186497-07-4', 'ZD4054', 'Zibotentan (ZD4054)', 'ZD-4054', '2-(4-(1,3,4-oxadiazol-2-yl)phenyl)-N-(3-methoxy-5-methylpyrazin-2-yl)pyridine-3-sulfonamide', 'N-(3-METHOXY-5-METHYLPYRAZIN-2-YL)-2-[4-(1,3,4-OXADIAZOL-2-YL)PHENYL]PYRIDINE-3-SULFONAMIDE', 'Zd 4054', 'Zibotentan (ZD4054 )', 'N-(3-Methoxy-5-methyl-2-pyrazinyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]-3-pyridinesulfonamide', '8054MM4902', 'C19H16N6O4S', 'Zibotentan [USAN:INN:JAN]', 'UNII-8054MM4902', 'ZibotentanZD4054', 'Zibotentan,ZD4054', 'ZIBOTENTAN [MI]', 'ZIBOTENTAN [INN]', 'ZIBOTENTAN [JAN]', 'ZIBOTENTAN [USAN]', 'ZIBOTENTAN [MART.]', 'ZD4054 Form 1', 'ZIBOTENTAN [WHO-DD]', 'MLS006011121', 'SCHEMBL847090', 'Zibotentan (JAN/USAN/INN)', 'GTPL3539', 'CHEMBL1628688', 'Zibotentan, >=98% (HPLC)', 'CHEBI:94573', 'DTXSID70870171', 'HMS3654H10', 'BCP02389', 'BDBM50532593', 'MFCD09955343', 's1456', 'AKOS015909372', 'CCG-264894', 'CS-0492', 'DB06629', 'SB17118', 'NCGC00242479-01', 'NCGC00242479-02', 'NCGC00242479-03', 'NCGC00242479-05', 'AC-32741', 'AS-57168', 'HY-10088', 'SMR004702902', 'FT-0768122', 'NS00068495', 'SW219504-1', 'D07741', 'H11009', 'L001670', 'Q198371', 'BRD-K31553034-001-01-4', '3-PYRIDINESULFONAMIDE, N-(3-METHOXY-5-METHYL-2-PYRAZINYL)-2-(4-(1,3,4-OXADIAZOL-2-YL)PHENYL)-', '3-Pyridinesulfonamide, N-(3-methoxy-5-methylpyrazinyl)-2-(4-(1,3,4-oxadiazol-2-yl)phenyl)-', 'N-(3-METHOXY-5-METHYLPYRAZIN-2-YL)-2-(4-(1,3,4-OXADIAZOL-2-YL)PHENYL)PRIDINE-3-SULFONAMIDE', 'N-(3-Methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2- yl)phenyl]pyridine-3-sulfonamide', 'Z-130', 'N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide.', 'Zibotentan', 'Zibotentan', '186497-07-4']	424.095374	0.9406399999999996	both	mcebio	pluskal_mce_1D1_O5_id
HEDPDFHTQKEORT-UHFFFAOYSA-N	HEDPDFHTQKEORT	NC(=O)c1c(Nc2ccc(C(=O)N3CCOCC3)cc2)oc(-c2c(F)cccc2Cl)n1	NC(=O)c1c(Nc2ccc(C(=O)N3CCOCC3)cc2)oc(-c2c(F)cccc2Cl)n1	SAR-20347	['SAR-20347', '1450881-55-6', '2-(2-chloro-6-fluorophenyl)-5-((4-(morpholine-4-carbonyl)phenyl)amino)oxazole-4-carboxamide', 'CHEMBL4476770', 'SAR20347', '2-(2-Chloro-6-fluorophenyl)-5-[[4-(4-morpholinylcarbonyl)phenyl]amino]-4-oxazolecarboxamide', '2-(2-chloro-6-fluorophenyl)-5-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3-oxazole-4-carboxamide', '4-Oxazolecarboxamide, 2-(2-chloro-6-fluorophenyl)-5-[[4-(4-morpholinylcarbonyl)phenyl]amino]-', 'GTPL9803', 'SCHEMBL15224662', 'AMY16796', 'BCP19857', 'EX-A1368', 'BDBM50507817', 'NSC798517', 'SAR 20347', 'ZB1527', 'AKOS025396177', 'CS-7983', 'NSC-798517', 'SB17052', '2-(2-chloro-6-fluorophenyl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide', 'SAR20347;SAR 20347', 'NCGC00508873-02', 'AC-35540', 'BS-15430', 'HY-100895', 'F20782', 'SAR-20347', 'SAR-20347', '1450881-55-6']	444.100061	2.198340000000001	both	mcebio	pluskal_mce_1D1_O5_id
IIDJRNMFWXDHID-UHFFFAOYSA-N	IIDJRNMFWXDHID	O=P(O)(O)C(O)(Cc1cnccc1)P(=O)(O)O	O=P(O)(O)C(O)(Cc1cnccc1)P(=O)(O)O	Risedronic acid	"['Risedronic acid', 'Risedronate', '105462-24-6', 'Atelvia', 'Ridron', 'Acido risedronico', 'Acide risedronique', 'Acidum risedronicum', 'Risedronic acid monohydrate', 'Benet', 'Acide risedronique [INN-French]', 'Acido risedronico [INN-Spanish]', 'Acidum risedronicum [INN-Latin]', 'HSDB 7326', 'NE 58019', 'NE-58095', '[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid', 'UNII-KM2Z91756Z', 'M05BA07', 'KM2Z91756Z', 'Risedronic acid (INN)', 'Risedronic acid [INN]', '(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid', 'Phosphonic acid, (1-hydroxy-2-(3-pyridinyl)ethylidene)bis-', 'Risedronic acid (Actonel)', 'CHEMBL923', 'CHEBI:8869', 'Phosphonic acid, [1-hydroxy-2-(3-pyridinyl)ethylidene]bis-', 'DTXSID2023563', '(1-hydroxy-1-phosphono-2-pyridin-3-yl-ethyl)phosphonic acid', '1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID', '2-(3-pyridinyl)-1-hydroxyethane diphosphonic acid', 'RIS', '(1-hydroxy-2-pyridin-3-ylethane-1,1-diyl)bis(phosphonic acid)', 'Risedronic acid [INN:BAN]', 'RISEDRONIC ACID (MART.)', 'RISEDRONIC ACID [MART.]', 'Acide risedronique (INN-French)', 'Acido risedronico (INN-Spanish)', 'Acidum risedronicum (INN-Latin)', '(1-hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl)bis(phosphonic acid)', '(1-Hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl)diphosphonic acid', 'Bisphosphonate 1', '[1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid', 'Ridron (TN)', 'Risdronate', 'Risedronsaure', 'SR-05000001495', 'Acide risedroniqe', '(1-Hydroxy-2-(3-pyridyl)ethylidene)diphosphonic acid', 'RISEDRONATE [VANDF]', 'SCHEMBL18378', 'RISEDRONIC ACID [MI]', 'BIDD:GT0010', 'RISEDRONIC ACID [HSDB]', 'DTXCID303563', 'GTPL3176', 'JMC515594 Compound 64', 'BDBM12576', 'AMY3524', 'RISEDRONIC ACID [WHO-DD]', 'IIDJRNMFWXDHID-UHFFFAOYSA-N', 'HMS2090C21', 'HMS3741A17', 'BCP13805', 'HY-B0148', 'MFCD00867080', 's1874', 'AKOS015892564', 'AC-1295', 'CS-1964', 'DB00884', 'NCGC00386377-01', 'AS-13584', 'FT-0642593', 'NS00001842', 'C08233', 'D08484', 'EN300-117266', 'AB01275490-01', 'AB01275490_02', 'A801245', 'Q408724', 'SR-05000001495-1', '2-(3-pyridyl)-1-hydroxyethane-1,1-bisphosphonic acid', 'Z1501485357', '1-hydroxy-2-(pyridin-3-yl)ethane-1,1-diyldiphosphonic acid', ""Phosphonic acid, P,P'-[1-hydroxy-2-(3-pyridinyl)ethylidene]bis-"", '1-Hydroxy-2-(3-pyridinyl)ethylidenebisphosphonicacidmonohydrate;Risedronic acid monohydrate', 'Risedronate acid', '115436-72-1', 'Risedronate (sodium)', 'Risedronate sodium', 'Sodium risedronate', 'Actonel', 'Risedronic acid monosodium salt', 'Risedronate monosodium', 'NE 58095', 'OFG5EXG60L', 'risedronate sodium anhydrous', 'NE-58095 ANHYDROUS', '115436-72-1 (sodium)', 'RISEDRONIC ACID SODIUM', 'NSC-722598', 'NSC-759280', 'Sodium trihydrogen (1-hydroxy-2-(3-pyridyl)ethylidene)diphosphonate', 'Actonel (TN)', 'Phosphonic acid, (1-hydroxy-2-(3-pyridinyl)ethylidene)bis-, monosodium salt', 'sodium hydrogen (1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl)phosphonate', 'Risedronate sodium [USAN]', 'Risedronic acid sodium salt', '122458-82-6', 'UNII-OFG5EXG60L', 'Optinate', 'Acrel', 'Sodium trihydrogen [1-hydroxy-2-(3-pyridyl)ethylidene]diphosphonate', 'Risedronate sodium [USAN:USP]', 'Sodium hydrogen [1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonate', 'Optinate Septimum', 'Monosodium Risedronate', 'Monosodium (1-hydroxy-2-(3-pyridinyl)ethylidene)bisphosphonate', 'NE 58095 Sodium', 'Risedronate sodium (USP)', 'CHEMBL1654', 'SCHEMBL18377', 'Risedronate sodium, min 97%', 'CHEBI:8868', 'DTXSID20924178', 'RISEDRONATE SODIUM [VANDF]', 'RISEDRONATE SODIUM [MART.]', 'ACT03362', 'BCP22742', 'HY-B0119', 'RISEDRONATE SODIUM [USP-RS]', 'RISEDRONATE SODIUM [WHO-DD]', 'AC-732', 'MFCD01706268', 's1428', 'AKOS015833432', 'AB09807', 'CCG-213235', 'CS-1883', 'NSC 722598', 'NSC 759280', 'RISEDRONATE SODIUM [ORANGE BOOK]', 'NCGC00346521-01', 'AC-20120', 'AS-13309', 'RISEDRONATE SODIUM [USP MONOGRAPH]', 'FT-0631078', 'M2289', 'RISEDRONIC ACID MONOSODIUM SALT [MI]', 'D00942', 'H11438', 'AB01274790-01', 'Q-201723', 'Q27285633', '2-(3-Pyridinyl)-2-hydroxyethylidene-1,1-bisphosphonate', 'Monosodium 1-Hydroxy-2-(3-pyridyl)ethylidene-1,1-diphosphonate', '1-hydroxy-2-(3-pyridinyl) ethylidene bis-phosphonic acid monosodium salt', 'Hydrogen [1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonate (Na+)', ""P,P'-[1-Hydroxy-2-(3-pyridonyl)ethylidene]bis-phosphonic acid sodium salt"", 'Phosphonic acid, (1-hydroxy-2-(3-pyridinyl)ethylidene)bis-, disodium salt', 'Phosphonic acid, (2-hydroxy-2-(3-pyridinyl)ethylidene)bis-, disodium salt', 'Risedronate sodium, United States Pharmacopeia (USP) Reference Standard', 'Risedronate sodium;Risedronic Acid Sodium;NE-58095; NE 58095; NE58095', 'sodium hydrogen-1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethylphosphonate', 'sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate', '(1-Hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl)bis(phosphonic acid) sodium salt', 'Risedronate sodium 2.5-hydrate, European Pharmacopoeia (EP) Reference Standard', 'Risedronate Sodium, Pharmaceutical Secondary Standard; Certified Reference Material', '934544-85-1', 'Risedronic acid', 'Risedronate (sodium)', '115436-72-1']"	283.001075	-0.42911	missing	mcebio	pluskal_mce_1D1_O5_id
XFFOMNJIDRDDLQ-UHFFFAOYSA-N	XFFOMNJIDRDDLQ	CC(C)=CCc1c(-c2c(O)cc(O)cc2)oc2c(c(O)cc3c2C=CC(C)(C)O3)c1=O	CC(C)=CCc1c(-c2c(O)cc(O)cc2)oc2c(c(O)cc3c2C=CC(C)(C)O3)c1=O	Morusin	"['Morusin', '62596-29-6', 'Mulberrochromene', 'TCMDC-124149', '2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one', 'NSC649220', 'T4VGD5NP9B', 'CHEBI:7005', 'CHEMBL464006', 'NSC-649220', '2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)pyrano[2,3-f]chromen-4(8H)-one', ""4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-"", '2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-8,8-DIMETHYL-3-(3-METHYLBUT-2-ENYL)PYRANO(2,3-H)CHROMEN-4-ONE', 'Morusin, 3', 'NSC 649220', 'UNII-T4VGD5NP9B', 'MORUSIN [WHO-DD]', 'MLS000697591', 'MEGxp0_001039', 'SCHEMBL2562778', 'ACon1_001205', 'cid_5281671', 'DTXSID70211641', 'HMS2271K05', 'BCP16494', 'HY-N0622', 'BDBM50242014', 'LMPK12110912', 'MFCD09953814', 'AKOS032962066', 'CS-6885', 'AC-34737', 'LS-15105', 'SMR000470930', 'FT-0686661', 'A868428', 'BRD-K40169295-001-01-2', 'Q27107393', '2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-methyl-2-butenyl)-4H-6,6-dimethylpyrano- [2,3-h]-1-benzopyran-4-one', ""2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-8,8-DIMETHYL-3-(3-METHYL-2-BUTEN-1-YL)-4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE"", ""2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one"", ""2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI"", ""2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one"", ""4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-8,8-DIMETHYL-3-(3-METHYL-2-BUTEN-1-YL)-"", 'A14647', 'Morusin', 'Morusin', '62596-29-6']"	420.157288	3.402090000000003	both	mcebio	pluskal_mce_1D1_O6_id
WIEYSVJHCLJOJT-UHFFFAOYSA-N	WIEYSVJHCLJOJT	CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O	CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O	I2906	"['I2906', '331963-29-2', ""1-ethyl-4-hydroxy-2-oxo-N'-tridecanoyl-1,2-dihydroquinoline-3-carbohydrazide"", ""1-ethyl-4-hydroxy-2-oxo-N'-tridecanoylquinoline-3-carbohydrazide"", 'I-2906', 'SCHEMBL24681814', 'DTXSID60715663', 'BDBM294070', 'BCP30166', 'AKOS000624762', 'AKOS005607636', 'CS-0829', 'HY-76293', 'MS-27994', 'F84853', 'US9585879, 13', ""N'-Dodecanoyl-4-hydroxy-2-oxo-2-hydroquinoline-3-carbohydrazide"", ""1-ET-4-HO-2-OXO-1,2-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID N'-TRIDECANOYL-HYDRAZIDE"", '1-Ethyl-1,2-dihydro-4-hydroxy-2-oxo-3-quinolinecarboxylic acid 2-(1-oxotridecyl)hydrazide', 'STK700836', ""1-ethyl-2-hydroxy-4-oxo-N'-tridecanoyl-1,4-dihydroquinoline-3-carbohydrazide"", 'I2906', 'I2906', '331963-29-2']"	443.278407	4.753350000000004	positive	mcebio	pluskal_mce_1D1_O6_id
KTHVBAZBLKXIHZ-UHFFFAOYSA-N	KTHVBAZBLKXIHZ	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	piperidolate	['piperidolate', '82-98-4', '1-Ethylpiperidin-3-yl 2,2-diphenylacetate', 'Dactil', '1-Ethyl-3-piperidyl diphenylacetate', 'N-Ethyl-3-piperidyl diphenylacetate', 'JB 305', 'Diphenylacetic acid, 1-ethyl-3-piperidyl ester', '3-Piperidinol, 1-ethyl-, diphenylacetate (ester)', '1087 A.N.', 'ACETIC ACID, DIPHENYL-, 1-ETHYL-3-PIPERIDYL ESTER', 'RJO31255V9', 'JB-305', 'Piperidolate (INN)', '1087-A.N.', 'Benzeneacetic acid, .alpha.-phenyl-, 1-ethyl-3-piperidinyl ester', 'PIPERIDOLATE [INN]', 'Piperidolato', 'Piperidolatum', 'Piperidolate [INN:BAN]', 'Piperidolatum [INN-Latin]', 'Piperidolato [INN-Spanish]', 'AN 1087', 'EINECS 201-449-7', 'BRN 0031110', 'UNII-RJO31255V9', '(1-ethylpiperidin-3-yl) 2,2-diphenylacetate', 'Spectrum_001383', 'Benzeneacetic acid, alpha-phenyl-, 1-ethyl-3-piperidinyl ester', 'Prestwick0_001055', 'Prestwick1_001055', 'Prestwick2_001055', 'Prestwick3_001055', 'Spectrum2_001073', 'Spectrum3_001524', 'Spectrum4_000737', 'Spectrum5_001067', 'PIPERIDOLATE [MI]', 'BSPBio_001010', 'BSPBio_002908', 'KBioGR_001034', 'KBioSS_001863', 'DivK1c_000112', 'PIPERIDOLATE [WHO-DD]', 'SCHEMBL249131', 'SPBio_001086', 'SPBio_002935', 'BPBio1_001112', 'CHEMBL1623992', 'DTXSID7048164', 'BDBM82378', 'CHEBI:91986', 'HY-B0962A', 'KBio1_000112', 'KBio2_001863', 'KBio2_004431', 'KBio2_006999', 'KBio3_002408', 'KTHVBAZBLKXIHZ-UHFFFAOYSA-N', 'NINDS_000112', 'BCP31766', 'EX-A3194', 'NSC_4839', 'MFCD00242588', 'AKOS016013077', 'CS-4447', 'DB13351', 'CAS_82-98-4', 'IDI1_000112', '1-Ethyl-3-piperidinyl diphenylacetate #', 'NCGC00178395-01', 'NCGC00178395-02', '3-Piperidinol, 1-ethyl-, diphenylacetate', 'AC-35671', 'MS-24807', 'SBI-0051738.P002', '(1-ethyl-3-piperidyl) 2,2-diphenylacetate', 'AB00053633', 'NS00001521', 'D08382', 'AB00053633_07', 'L001277', 'Q7197354', 'BRD-A97479839-003-05-9', 'BRD-A97479839-003-08-3', '2,2-diphenylacetic acid (1-ethyl-3-piperidinyl) ester', '1087 A.N.; BRN 0031110; Dactil; JB 305; Piperidolatum', 'Benzeneacetic acid,.alpha.-phenyl-, 1-ethyl-3-piperidinyl ester', 'piperidolate', 'Piperidolate', '82-98-4']	323.188529	3.736580000000002	positive	mcebio	pluskal_mce_1D1_O6_id
IJHNSHDBIRRJRN-UHFFFAOYSA-N	IJHNSHDBIRRJRN	CN(C)CCC(c1ccccc1)c1ccccn1	CN(C)CCC(c1ccccc1)c1ccccn1	pheniramine	['pheniramine', 'Prophenpyridamine', 'Tripoton', '86-21-5', 'Propheniramine', 'Pyriton', 'Feniramine', 'Feniramina [INN-Spanish]', 'Pheniraminum [INN-Latin]', 'N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine', '2-(3-Dimethylamino-1-phenylpropyl)pyridine', '1-Phenyl-1-(2-pyridyl)-3-dimethylaminopropane', 'N,N-Dimethyl-3-phenyl-3-(2-pyridyl)propylamine', 'NCI-C60695', 'NSC 47965', 'Pheniramine (INN)', '3-Phenyl-3-(2-pyridyl)-N,N-dimethylpropylanine', '2-Pyridinepropanamine, N,N-dimethyl-.gamma.-phenyl-', 'NSC-47965', 'Prophenpyridamine; Pyriton', '3-Phenyl-3-(2-pyridyl)-N,N-dimethylpropylamine', 'dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine', 'CHEMBL1193', '2-[.alpha.-[2-(Dimethylamino)ethyl]benzyl]pyridine', '134FM9ZZ6M', '3-(Phenyl-4-D)-N,N-dimethyl-3-(2-pyridyl)-1-propanamine', '2-[.alpha.-(2-Dimethylaminoethyl)benzyl]pyridine', 'N,N-Dimethyl-3-phenyl-3-(2-pyridinyl)-1-propanamine', '2122800-15-9', 'Pheniraminum', 'Feniramina', 'PHENIRAMINE [INN]', 'Pheniramine [INN:BAN]', 'Pyridine, 2-[.alpha.-[2-(dimethylamino)ethyl]benzyl]-', '2-(alpha-(2-Dimethylaminoethyl)benzyl)pyridine', 'p-Aminosalicylsaures salz', 'EINECS 201-656-2', '2-(.ALPHA.-(2-DIMETHYLAMINOETHYL)BENZYL)PYRIDINE', '2-Pyridinepropanamine, N,N-dimethyl-gamma-phenyl-', 'BRN 0192445', 'UNII-134FM9ZZ6M', 'PYRIDINE, 2-(.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)BENZYL)-', 'Dimethyl(3-phenyl-3-(2-pyridyl)propyl)amine', 'Brompheniramine Maleate Imp. C (EP); Brompheniramine Imp. C (EP); (3RS)-N,N-Dimethyl-3-phenyl-3-(pyridin-2-yl)propan-1-amine; Pheniramine; Brompheniramine Maleate Impurity C; Brompheniramine Impurity C', 'Metron (Salt/Mix)', 'Inhiston (Salt/Mix)', 'Spectrum_001075', 'Dexchlorpheniramine Maleate EP Impurity A', 'PHENIRAMINE [MI]', 'Prestwick0_000059', 'Prestwick1_000059', 'Prestwick2_000059', 'Prestwick3_000059', 'Spectrum2_001277', 'Spectrum3_000760', 'Spectrum4_000966', 'Spectrum5_001028', 'PHENIRAMINE [VANDF]', 'PM 241 (Salt/Mix)', 'SCHEMBL4796', 'PHENIRAMINE [MART.]', 'Lopac0_000981', 'Oprea1_875595', '(+/-)-PHENIRAMINE', 'BSPBio_000217', 'BSPBio_002380', 'KBioGR_001311', 'KBioSS_001555', 'PHENIRAMINE [WHO-DD]', '5-22-10-00487 (Beilstein Handbook Reference)', 'DivK1c_000235', 'N,N-dimethyl-3-phenyl-3-(2-pyridyl)propan-1-amine', 'SPBio_001274', 'SPBio_002138', 'BPBio1_000239', 'GTPL7267', 'Pyridine, 2-(alpha-(2-(dimethylamino)ethyl)benzyl)-', 'DTXSID0023454', 'N,N-dimethyl-3-phenyl-3-(pyridin-2-yl)propan-1-amine', 'CHEBI:91591', 'KBio1_000235', 'KBio2_001555', 'KBio2_004123', 'KBio2_006691', 'KBio3_001600', 'IJHNSHDBIRRJRN-UHFFFAOYSA-N', 'NINDS_000235', 'WLN: T6NJ BYR&2N1&1', 'NSC47965', 'Pheniramine 1.0 mg/ml in Methanol', 'BDBM50017656', 'MFCD31699964', 'AKOS022110089', 'CCG-205061', 'DB01620', 'SDCCGSBI-0050954.P005', 'IDI1_000235', 'NCGC00015831-02', 'NCGC00015831-03', 'NCGC00015831-07', 'NCGC00015831-12', 'NCGC00162306-01', 'LS-14507', 'SY246337', 'SBI-0050954.P004', 'AB00053521', 'FT-0603298', 'NS00000468', 'D08355', '2-Pyridinepropanamine,N-dimethyl-.gamma.-phenyl-', 'AB00053521_18', 'AB00053521_19', 'Pyridine, 2[alpha-(2-dimethylaminoethyl)benzyl]', 'A900022', 'Dimethyl-(3-phenyl-3-pyridin-2-yl-propyl)-amine', 'EN300-18563895', 'Q656259', 'BRD-A23072235-050-05-2', 'BRD-A23072235-050-09-4', '1-PHENYL-1-(2-PYRIDYL)-3-DI-METHYLAMINOPROPANE', 'N,N-Dimethyl-3-phenyl-3-(2-pyridinyl)-1-propanamine #', 'N,N-DIMETHYL-.GAMMA.-PHENYL-2-PYRIDINEPROPANAMINE', '155683-10-6', 'Naphcon-A', 'STL329242', 'DB-056919', '132-20-7', 'Pheniramine (Maleate)', 'PHENIRAMINE MALEATE', 'Inhiston', 'Trimetose', 'Daneral', 'Naphcon a', 'Pheniramine hydrogen maleate', 'Pheniramine maleate salt', 'Prophenpyridamine maleate', 'Antolozine', 'Fervex', '1-Phenyl-1-(2-pyridyl)-3-dimethylaminopropane maleate', 'NSC-757270', 'CHEBI:31990', 'NYW905655B', 'PM-241', 'Avil-retard', 'N,N-Dimethyl-3-phenyl-3-(2-pyridyl)propylamine hydrogen maleate', '2-Pyridinepropanamine, N,N-dimethyl-gamma-phenyl-, (2Z)-2-butenedioate (1:1)', 'Pheniramine maleate [USAN]', 'CCRIS 6265', 'SR-01000075263', 'EINECS 205-051-4', 'HO 11513', 'UNII-NYW905655B', 'Pheniramine maleate [USAN:USP]', 'Prestwick_769', 'MFCD00079250', '2-(alpha-(2-(Dimethylamino)ethyl)benzyl)pyridine, maleate', '2-(alpha-(2-(Dimethylamino)ethyl)benzyl)pyridine, bimaleate', 'Phenyl(2-pyridyl)(beta-N,N-dimethylaminomethyl) methane maleate', '1-(N,N-Dimethylamino)-3-(phenyl-3-alpha-pyridyl)propane maleate', '2-Pyridinepropanamine, N,N-dimethyl-gamma-phenyl-, (Z)-2-butenedioate (1:1)', 'CHEMBL1653', 'SCHEMBL25318', 'MLS001148181', 'N,N-dimethyl-3-phenyl-3-(pyridin-2-yl)propan-1-amine maleate', 'SPECTRUM1500478', 'Pheniramine maleate (JAN/USP)', '2-(alpha-(2-Dimethylaminoethyl)benzyl)pyridine bimaleate', 'PHENIRAMINE MALEATE [MI]', 'HMS500L17', 'PHENIRAMINE MALEATE [JAN]', '(Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine', 'HMS1568K19', 'HMS1920F22', 'HMS2091P04', 'HMS2095K19', 'HMS2232I20', 'HMS3263E03', 'HMS3712K19', 'HMS3885M20', 'Pharmakon1600-01500478', 'PHENIRAMINE MALEATE [VANDF]', 'HY-B0971', 'PHENIRAMINE MALEATE [MART.]', 'Tox21_500981', 'CCG-39109', 'NSC757270', 'PHENIRAMINE MALEATE [USP-RS]', 'PHENIRAMINE MALEATE [WHO-DD]', 'Pyridine, 2-(alpha-(2-(dimethylamino)ethyl)benzyl)-, maleate (1:1)', '(2Z)-but-2-enedioic acid; dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine', 'AKOS026749878', 'CS-4460', 'LP00981', 'NSC 757270', '2-Pyridinepropanamine, N,N-dimethyl-.gamma.-phenyl-, (2Z)-2-butenedioate (1:1)', '2-Pyridinepropanamine, N,N-dimethyl-.gamma.-phenyl-, (Z)-2-butenedioate (1:1)', 'NCGC00094281-01', 'NCGC00094281-02', 'NCGC00094281-03', 'NCGC00094281-04', 'NCGC00094281-05', 'NCGC00261666-01', 'PHENIRAMINE MALEATE [EP IMPURITY]', 'PHENIRAMINE MALEATE [ORANGE BOOK]', 'AC-15941', 'AS-12971', 'BP166247', 'PHENIRAMINE MALEATE [EP MONOGRAPH]', 'SMR000653458', 'PHENIRAMINE MALEATE [USP MONOGRAPH]', 'EU-0100981', 'P2271', 'S4045', 'SW196908-3', 'VISINE-A COMPONENT PHENIRAMINE MALEATE', 'NAPHCON-A COMPONENT PHENIRAMINE MALEATE', 'D01174', 'P 6902', 'PHENIRAMINE MALEATE COMPONENT OF OPCON-A', 'PHENIRAMINE MALEATE COMPONENT OF VISINE-A', 'PHENIRAMINE MALEATE COMPONENT OF NAPHCON-A', 'J-006144', 'SR-01000075263-1', 'SR-01000075263-4', 'SR-01000075263-7', 'Q27114744', 'Benzenepropanoic acid, 4-(1-methylethyl)-.alpha.-oxo-', '1-PHENYL-1-(2-PYRIDYL)-3-DIMETHAMINOPROPANE MALEINATE', '2-(.ALPHA.-(2-DIMETHYLAMINOETHYL)BENZYL)PYRIDINE BIMALEATE', 'Pheniramine maleate, European Pharmacopoeia (EP) Reference Standard', '2-(.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)BENZYL)PYRIDINE BIMALEATE', 'Pheniramine maleate, United States Pharmacopeia (USP) Reference Standard', 'PYRIDINE, 2-(.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)BENZYL)-, MALEATE (1:1)', '155683-11-7', 'pheniramine', 'Pheniramine (Maleate)', '132-20-7']	240.162649	3.0557800000000013	positive	mcebio	pluskal_mce_1D1_O6_id
WSSJONWNBBTCMG-UHFFFAOYSA-N	WSSJONWNBBTCMG	CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1	CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1	Homosalate	"['Homosalate', '118-56-9', 'Homomenthyl salicylate', 'Coppertone', '3,3,5-TRIMETHYLCYCLOHEXYL SALICYLATE', 'Heliopan', 'Heliophan', 'Eusolex', ""Filtersol ''A''"", '3,3,5-Trimethylcyclohexyl 2-hydroxybenzoate', 'm-Homomenthyl salicylate', 'Homosalatum', 'Homosalato', '(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate', 'Caswell No. 482B', 'Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester', '52253-93-7', 'CCRIS 4885', 'NSC 164918', 'Metahomomenthyl salicylate', 'Homosalatum [INN-Latin]', 'Homosalato [INN-Spanish]', 'Salicylic acid, m-homomenthyl ester', 'EINECS 204-260-8', '2-Hydroxybenzoic acid 3,3,5-trimethylcyclohexyl ester', 'UNII-V06SV4M95S', 'Salicylic Acid 3,3,5-Trimethylcyclohexyl Ester', 'EPA Pesticide Chemical Code 076603', 'NSC-164918', 'V06SV4M95S', 'MFCD00019377', 'Homosalate [USAN:USP:INN]', 'DTXSID1026241', 'EC 204-260-8', 'Salicylic acid, 3,3,5-trimethylcyclohexyl ester', 'NCGC00091888-01', 'Homosalatum (INN-Latin)', 'Homosalato (INN-Spanish)', 'HOMOSALATE (MART.)', 'HOMOSALATE [MART.]', 'HOMOSALATE (USP-RS)', 'HOMOSALATE [USP-RS]', 'Homosalate (USAN:USP:INN)', 'DTXCID606241', 'Salicylic acid, 3,3,5-trimethylcyclohexyl ester (8CI)', 'HOMOSALATE (USP IMPURITY)', 'HOMOSALATE [USP IMPURITY]', 'HOMOSALATE (USP MONOGRAPH)', 'HOMOSALATE [USP MONOGRAPH]', 'Filtrosol A', 'component of Coppertone', 'SR-05000001884', 'Homosalat', 'Kemester HMS', 'CAS-118-56-9', 'Homosalate; Salicylic acid 3,3,5-trimethylcyclohexyl ester; 3,3,5-Trimethylcyclohexyl salicylate', ""Filtersol''A''"", 'HOMOSALATE [MI]', 'Homosalate (USP/INN)', 'HOMOSALATE [INN]', 'Prestwick1_001090', 'Prestwick2_001090', 'Prestwick3_001090', 'HOMOSALATE [INCI]', 'HOMOSALATE [USAN]', 'HOMOSALATE [WHO-DD]', 'SCHEMBL16207', 'BSPBio_001140', 'SPECTRUM1505020', 'SPBio_003030', 'BPBio1_001254', 'Sun Protection Facial SPF 50', 'CHEMBL1377575', 'CHEBI:91642', '3,5-Trimethylcyclohexyl salicylate', 'HMS1571I22', 'HMS2093G22', 'HMS2098I22', 'HMS3715I22', 'Pharmakon1600-01505020', '>98.0%,mixture of cis and trans', 'component of Coppertone (Salt/Mix)', 'HY-B0928', 'Tox21_111174', 'Tox21_202109', 'Tox21_303082', 'NSC164918', 'NSC758908', 's4572', 'AKOS015904082', 'Tox21_111174_1', 'CCG-213330', 'DB11064', 'NSC-758908', 'NCGC00091888-02', 'NCGC00091888-03', 'NCGC00091888-04', 'NCGC00091888-05', 'NCGC00091888-06', 'NCGC00091888-09', 'NCGC00257063-01', 'NCGC00259658-01', 'AS-10409', 'SY051923', 'SBI-0206787.P001', 'AB00514041', 'FT-0614020', 'NS00009551', 'Salicylic acid,3,5-trimethylcyclohexyl ester', 'T2278', 'Benzoic acid, 3,3,5-trimethylcyclohexyl ester', 'D04450', 'E78223', '2,3,3,4,4,5,5,6-OCTACHLOROBIPHENYL', 'AB00514041_02', 'EN300-7381967', 'A921433', 'J-519754', 'Q2260189', 'SR-05000001884-1', 'SR-05000001884-2', 'BRD-A34751532-001-03-6', 'BRD-A34751532-001-04-4', '2-hydroxybenzoic acid (3,3,5-trimethylcyclohexyl) ester', 'Homosalate, United States Pharmacopeia (USP) Reference Standard', 'Homosalate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Homosalate', 'Homosalate', '118-56-9']"	262.156895	3.2466800000000022	missing	mcebio	pluskal_mce_1D1_O6_id
INWLQCZOYSRPNW-UHFFFAOYSA-N	INWLQCZOYSRPNW	Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1	Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1	mepivacaine	"['mepivacaine', '96-88-8', 'N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide', 'Carbocaine', 'DL-Mepivacaine', 'Scandicaine', 'Mepivacaina', 'Mepivacainum', 'Mepicaine', '22801-44-1', 'tevacaine', 'Mepivicaine', 'Polocaine', 'Mepivacainum [INN-Latin]', 'Mepivacaina [INN-Spanish]', 'Carboplyin Dental', ""(+-)-1-Methyl-2',6'-pipecoloxylidide"", ""1-METHYL-2',6'-PIPECOLOXYLIDIDE"", ""2',6'-Pipecoloxylidide, 1-methyl-"", 'Mepisv', 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-', 'N-Methyl-2-pipecolic acid, 2,6-xylidide', '(+/-)-Mepivacaine', 'CHEBI:6759', 'N-Methyl-2-pipecolic acid, 2,6-dimethylanilide', 'EINECS 202-543-0', 'UNII-B6E06QE59J', 'N-Methylhexahydro-2-picolinic acid, 2,6-dimethylanilide', 'Mepivacaine (INN)', 'B6E06QE59J', 'APF-135', 'DTXSID9023259', 'Mepihexal', 'Scandicane', 'S-Ropivacaine Mesylate', 'MEPIVACAINE [INN]', 'Mepivacainum (INN-Latin)', 'Mepivacaina (INN-Spanish)', 'BRN 0211230', 'Mepivacaine [INN:BAN]', '2-PIPERIDINECARBOXAMIDE, N-(2,6-DIMETHYLPHENYL)-1-METHYL-, (+/-)-', 'Carboplyin Dental (TN)', '5-22-01-00223 (Beilstein Handbook Reference)', 'Spectrum_001480', 'SpecPlus_000874', 'MEPIVACAINE [MI]', 'Spectrum2_001656', 'Spectrum3_001629', 'Spectrum4_000596', 'Spectrum5_001354', '(.+/-.)-Mepivacaine', 'Epitope ID:122686', 'MEPIVACAINE [VANDF]', 'CHEMBL1087', 'SCHEMBL25314', 'BSPBio_003297', 'KBioGR_001092', 'KBioSS_001960', 'MEPIVACAINE [WHO-DD]', 'MLS006011662', 'DivK1c_006970', 'SPBio_001811', 'DTXCID803259', 'GTPL7224', 'KBio1_001914', 'KBio2_001960', 'KBio2_004528', 'KBio2_007096', 'KBio3_002517', 'Mepivacaine, 1mg/ml in Methanol', 'N01BB03', 'HMS3886E04', 'HY-B0517', 'BDBM50417964', 'MFCD00243006', 's5392', 'AKOS015889304', 'AC-9857', 'CCG-266926', 'DB00961', 'FS-3679', 'NCGC00018284-02', 'NCGC00018284-03', 'NCGC00018284-05', 'NCGC00018284-06', 'NCGC00089774-02', 'SMR004703413', 'SBI-0052814.P002', 'CS-0009492', 'FT-0653428', 'NS00000534', ""(.+/-.)-1-Methyl-2',6'-pipecoloxylidide"", 'C07528', 'D08181', 'AB00053769_12', 'AB00053769_13', 'EN300-7359348', ""(+/-)-1-METHYL-2',6'-PIPECOLOXYLIDIDE"", 'A816361', 'A858662', 'Q416760', 'Q-100290', 'BRD-A03216249-003-02-9', 'BRD-A03216249-003-12-8', 'Z1741980843', 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide #', 'N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide', 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboximidic acid', 'N-(2 pound not6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide', 'Carbocain', 'Polocaine-Mpf', '1722-62-9', 'Mepivacaine (hydrochloride)', 'Mepivacaine hydrochloride', 'Mepivacaine HCL', 'Scandicain', 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride', 'Optocain', 'Scandonest Plain', 'Arestocaine hydrochloride', 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide hydrochloride', 'Mepivacaine Monohydrochloride', 'ISOCAINE HYDROCHLORIDE', ""1-Methyl-2',6'-pipecoloxylidide hydrochloride"", ""1-Methyl-2',6'-pipecoloxylidide monohydrochloride"", 'Mepivicaine hydrochloride', 'NSC-758674', 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide;hydrochloride', '4VFX2L7EM5', '(1-Methyl-DL-piperidine-2-carboxylic acid)-2,6-dimethylanilide hydrochloride', '1722-62-9 (HCl)', ""(+-)-1-Methyl-2',6'-pipecoloxylidide monohydrochloride"", 'MLS000028662', 'CHEBI:6760', 'Carbocaina', 'Mepivastesin', 'Scandonest', 'DTXSID4031566', 'Meaverin', '(+/-)-Mepivacaine hydrochloride', 'NCGC00095108-01', 'Scandinibsa', 'Chlorocain', 'SMR000058904', 'Sabol', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-, hydrochloride (1:1)', 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride (1:1)', 'Carbocaine hydrochloride', 'Mepivacaine chlorhydrate', 'EINECS 217-023-9', 'MFCD00144738', 'Carbocaine monohydrochloride', 'UNII-4VFX2L7EM5', 'SR-01000000263', 'Mepivacaine hydrochloride [JAN]', ""1-Methyl-2',6'-pipecoloxylidine hydrochloride"", 'Carbocaine (TN)', 'Polocaine (TN)', 'Mepivacaine hydrochloride [USP:JAN]', 'mepivacain hydrochloride', 'Scandonest plain (TN)', 'Opera_ID_1165', 'SCHEMBL34245', 'MLS001074068', 'MLS001424226', 'SPECTRUM1504148', 'AMY523', ""2',6'-Pipecoloxylidide, 1-methyl -, monohydrochloride"", 'CHEMBL1200440', 'DTXCID2011566', 'HY-B0517A', 'HMS1922D17', 'Pharmakon1600-01504148', 'ACT02686', 'BCP21546', 'Tox21_111424', 'CCG-39081', 'NSC758674', 's3155', 'MEPIVACAINE HYDROCHLORIDE [MI]', 'AKOS015889311', 'Mepivacaine hydrochloride (JP17/USP)', 'AC-2102', 'CCG-101083', 'KS-1271', 'NC00333', 'NSC 758674', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-, monohydrochloride, (+-)-', 'MEPIVACAINE HYDROCHLORIDE [MART.]', 'MEPIVACAINE HYDROCHLORIDE [VANDF]', 'NCGC00095108-02', 'NCGC00095108-03', 'BM162010', 'MEPIVACAINE HYDROCHLORIDE [USP-RS]', 'MEPIVACAINE HYDROCHLORIDE [WHO-DD]', 'CAS-1722-62-9', 'FT-0601566', 'FT-0671021', 'FT-0671022', 'M2560', 'SW197713-3', 'MEPIVACAINE HYDROCHLORIDE [GREEN BOOK]', 'A12146', 'D00738', 'MEPIVACAINE HYDROCHLORIDE [EP MONOGRAPH]', 'MEPIVACAINE HYDROCHLORIDE [ORANGE BOOK]', 'MEPIVACAINE HYDROCHLORIDE [USP IMPURITY]', 'EN300-7386486', 'MEPIVACAINE HYDROCHLORIDE [USP MONOGRAPH]', 'A811391', '(+/-)-Mepivacaine hydrochloride, >=98% (HPLC)', 'Q-201354', 'SR-01000000263-4', 'Q27107324', ""(+/-)-1-METHYL-2',6'-PIPECOLOXYLIDIDE MONOHYDROCHLORIDE"", 'N-(2,6-DIMETHYLPHENYL)-1-METHYLPIPERIDINE-2-CARBOXAMIDE HCL', 'Mepivacaine hydrochloride, 98.0-102.0%, meets USP testing specifications', 'Mepivacaine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Mepivacaine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Mepivacaine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2-PIPERIDINECARBOXAMIDE, N-(2,6-DIMETHYLPHENYL)-1-METHYL-, MONOHYDROCHLORIDE, (+/-)-', 'mepivacaine', 'Mepivacaine (hydrochloride)', '1722-62-9']"	246.173213	2.23621	positive	mcebio	pluskal_mce_1D1_O6_id
UHWVSEOVJBQKBE-UHFFFAOYSA-N	UHWVSEOVJBQKBE	COc1c(OC)c(OC)c(CN2CCNCC2)cc1	COc1c(OC)c(OC)c(CN2CCNCC2)cc1	TRIMETAZIDINE	['TRIMETAZIDINE', '5011-34-7', '1-(2,3,4-Trimethoxybenzyl)piperazine', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine', 'Piperazine, 1-((2,3,4-trimethoxyphenyl)methyl)-', '1-(2,3,4-Trimethoxy-benzyl)-piperazine', 'N9A0A0R9S8', 'Trimetazidine (INN)', 'TRIMETAZIDINE [INN]', 'Piperazine, 1-[(2,3,4-trimethoxyphenyl)methyl]-', 'Trimetazidina', 'Trimetazidinum', 'MLS001240268', 'Trimetazidinum [INN-Latin]', 'Trimetazidina [INN-Spanish]', 'Trimetazidine [INN:BAN:DCF]', 'NCGC00016697-01', 'SMR000674573', 'EINECS 225-690-2', 'CAS-13171-25-0', 'UNII-N9A0A0R9S8', 'Preductal', 'Vasorel', 'Preductal MB', 'Dilatan (TN)', 'BAS 06612844', 'Prestwick0_000549', 'Prestwick1_000549', 'Prestwick2_000549', 'Prestwick3_000549', 'TRIMETAZIDINE [MI]', 'Oprea1_279550', 'BSPBio_000597', 'MLS001331735', 'SCHEMBL230374', 'SPBio_002518', 'TRIMETAZIDINE [WHO-DD]', 'BPBio1_000657', 'CHEMBL203266', 'DTXSID2048531', 'BDBM80613', 'CHEBI:94789', 'cid_9926449', 'HY-B0968A', 'HMS2230L07', 'HMS3374D04', 'BCP16534', 'MFCD00868263', 's5779', 'AKOS000308094', '4-(2,3,4-Trimethoxybenzyl)piperazine', 'DB09069', 'SB75326', '1-(2,3,4-trimethoxy benzyl)piperazine', 'NCGC00016697-02', 'SMR000814701', '1-(2,3,4-trimethoxyphenyl)methylpiperazine', '1-(2,3,4-trimethoxyphenylmethyl)piperazine', 'BB 0220635', 'CS-0099250', 'NS00005746', 'EN300-14439', 'D08642', 'A827982', 'A837947', 'Q674703', '1-(2,3,4-trimethoxybenzyl)piperazine;hydrochloride', '1-[2,3,4-trimethoxybenzyl] piperazine dihydrochloride', 'BRD-K88366685-300-03-7', 'BRD-K88366685-300-04-5', 'Z99601262', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine;hydrochloride', '127881-54-3', 'ALBB-004703', 'BBL013084', 'STK315643', 'DB-051731', '13171-25-0', 'Trimetazidine (dihydrochloride)', 'Trimetazidine dihydrochloride', '1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride', 'Trimetazidine hydrochloride', 'Kyurinett', 'Trimetazidine HCl', 'Trimetazidine 2HCl', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride', 'Yoshimilon', 'Vastarel F', 'Trimetazidine di-hcl', 'Trimetazidine hydrochloride [JAN]', 'Trimetazidine DiHCl', 'Trimethazidine dihydrochloride', 'DTXSID1045407', 'Piperazine, 1-[(2,3,4-trimethoxyphenyl)methyl]-, dihydrochloride', 'MFCD00243086', '48V6723Z1P', 'NSC-759317', 'Trimetajust', 'Lubomail', 'Vastarel', 'Yosimilon', 'Piperazine, 1-((2,3,4-trimethoxyphenyl)methyl)-, dihydrochloride', 'DTXCID9025407', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine;dihydrochloride', 'Adexor', 'Piperazine, 1-((2,3,4-trimethoxyphenyl)methyl)-, dihydrochloride (9CI)', 'SR-01000781912', 'EINECS 236-117-0', 'UNII-48V6723Z1P', 'S 4004', 'Kyurinett (TN)', 'Prestwick_871', 'SCHEMBL580378', 'CHEMBL3561076', 'CHEBI:32262', 'Piperazine, 1-(2,3,4-trimethoxybenzyl)-, dihydrochloride', 'HMS1569N19', 'BCP21402', 'HY-B0968', 'Trimetazidine for system suitability', 'Trimetazidine hydrochloride (JP17)', 'Tox21_110568', 's4543', 'AKOS015895369', 'Tox21_110568_1', 'AB05480', 'AC-5896', 'CCG-213960', 'CS-4453', 'KS-1125', 'NSC 759317', 'NCGC00016697-04', 'TRIMETAZIDINE DIHYDROCHLORIDE [MI]', 'TRIMETAZIDINE HYDROCHLORIDE [MART.]', 'TRIMETAZIDINE HYDROCHLORIDE [WHO-DD]', 'FT-0630397', 'T2726', 'A25088', 'D01606', 'P10117', '2,3,4-trimethoxybenzylpiperazine dihydrochloride', 'EN300-18478224', 'SR-01000781912-3', 'SR-01000781912-4', 'TRIMETAZIDINE DIHYDROCHLORIDE [EP MONOGRAPH]', 'W-108326', '1-[(2,3,4-Trimethoxyphenyl)methyl]piperazine diHCl', 'Q27259190', 'F2173-1142', '1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride, 97%', 'Trimetazidine Dihydrochloride 1.0 mg/ml in Methanol (as free base)', 'Trimetazidine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'TRIMETAZIDINE', 'Trimetazidine (dihydrochloride)', '13171-25-0']	266.163043	-0.3243399999999976	positive	mcebio	pluskal_mce_1D1_O6_id
YQVCMSSJMLGWAM-UHFFFAOYSA-N	YQVCMSSJMLGWAM	Cc1cc(O)c(C(C)C)cc1N=O	Cc1cc(O)c(C(C)C)cc1N=O	2-Isopropyl-5-methyl-4-nitrosophenol	['2-Isopropyl-5-methyl-4-nitrosophenol', 'Poloxime', '2364-54-7', '6-Nitrosothymol', '17302-61-3', 'Nitrosothymol', 'p-Nitrosothymol', 'Thymol, 6-nitroso-', '5-methyl-4-nitroso-2-propan-2-ylphenol', 'Phenol, 5-methyl-2-(1-methylethyl)-4-nitroso-', 'NSC 5054', '5-methyl-4-nitroso-2-(propan-2-yl)phenol', 'NSC 32670', '5-Methyl-4-nitroso-2-isopropylphenol', '5-Methyl-4-nitroso-2-iso-propylphenol', '4-Nitrosothymol', '2-Methyl-5-(1-Methylethyl)cyclohexa-2,5-Diene-1,4-Dione 1-Oxime', '2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-, 1-oxime', 'NSC 406196', 'AI3-02910', 'SCHEMBL3998298', 'SCHEMBL3998300', 'SCHEMBL9877242', 'DTXSID9062350', 'SCHEMBL13804760', 'NSC5054', '4h71', 'YQVCMSSJMLGWAM-UHFFFAOYSA-N', 'NSC-5054', 'NSC32670', 'MFCD00013894', 'NSC-32670', 'NSC406196', 'AKOS002230617', 'AKOS040742432', '5-Methyl-4-nitroso-2-isopropyl phenol', 'CS-1334', 'DS-0207', 'NSC-406196', '2-Methyl-5-isopropylbenzoquinone monoxime', 'HY-77195', 'FT-0620635', 'EN300-263904', '5-isopropyl-2-methyl-[1,4]-benzoquinone oxime', 'A907288', '(4z)-2-isopropyl-5-methylbenzo-1,4-quinone 4-oxime', 'Q27464613', '(E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone', '(Z)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dien-1-one', '(4E)-4-(hydroxyimino)-5-methyl-2-(propan-2-yl)cyclohexa-2,5-dien-1-one', 'ALBB-035637', '5-Methyl-2-(1-methylethyl)-4-nitrosophenol', '2-ISOPROPYL-5-METHYL-4-NITROSO PHENOL', '2-Isopropyl-5-methyl-4-(hydroxyimino)-2,5-cyclohexadien-1-one', '2,5-Cyclohexadiene-1,4-dione,2-methyl-5-(1-methylethyl)-,1-oxime', '2,5-cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-, 1-oxime, (1Z)-', '2-Isopropyl-5-methyl-4-nitrosophenol', 'Poloxime', '17302-61-3']	179.094629	2.2694800000000006	negative	mcebio	pluskal_mce_1D1_O6_id
HGGAKXAHAYOLDJ-FHZUQPTBSA-N	HGGAKXAHAYOLDJ	CC(O)C1C(=O)N2C(C(=O)O)=C(C3CCCO3)SC12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12	faropenem	['faropenem', 'Fropenem', '106560-14-9', 'Faropenem sodium', 'Faropenem sodium hydrate', '(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'CHEBI:51257', 'F52Y83BGH3', 'DTXSID0046430', '(+)-(5R,6S)-6-((1R)-1-Hydroxyethyl)-7-oxo-3-((2R)-tetrahydro-2-furyl)-4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid', '122547-49-3', 'NCGC00164546-02', '122547-49-3 (Na)', '(5R,6S)-6-((R)-1-Hydroxyethyl)-7-oxo-3-((R)-tetrahydrofuran-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid', 'DTXCID8026430', '6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid', 'Fropenem [INN]', '(5r,6s)-6-(1-Hydroxyethyl)-7-Oxo-3-[(2r)-Oxolan-2-Yl]-4-Thia-1-Azabicyclo[3.2.0]hept-2-Ene-2-Carboxylic Acid', 'CAS-106560-14-9', 'Faropenem [USAN:INN]', 'UNII-F52Y83BGH3', 'NCGC00164546-01', '(5R,6S)-6-((1R)-1-HYDROXYETHYL)-7-OXO-3-((2R)-TETRAHYDROFURAN-2-YL)-4-THIA-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID', 'FAROPENEM [INN]', 'FAROPENEM [MI]', 'FAROPENEM [WHO-DD]', 'SCHEMBL239381', 'CHEMBL556262', 'GTPL10808', 'HGGAKXAHAYOLDJ-FHZUQPTBSA-N', 'HY-A0035', 'Tox21_112175', 'BDBM50483324', 'compound 1 [PMID: 9216830]', 'AKOS015895072', 'Tox21_112175_1', 'DB12190', '4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-, (5R,6S)-', 'CS-0006739', 'NS00069663', 'H11961', 'A801462', 'SR-01000872591', 'J-001609', 'Q1397045', 'SR-01000872591-1', '4-THIA-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 6-((1R)-1-HYDROXYETHYL)-7-OXO-3-((2R)-TETRAHYDRO-2-FURANYL)-,(5R,6S)', 'faropenem', 'Faropenem sodium', '122547-49-3']	285.067094	0.3736999999999999	negative	mcebio	pluskal_mce_1D1_O6_id
MRIXVKKOHPQOFK-UHFFFAOYSA-N	MRIXVKKOHPQOFK	COc1cc(O)c(C(=O)O)cc1	COc1cc(O)c(C(=O)O)cc1	4-Methoxysalicylic acid	['4-Methoxysalicylic acid', '2-Hydroxy-4-methoxybenzoic acid', '2237-36-7', '2-hydroxy-4-methoxy-benzoic acid', '2-Hydroxy-p-anisic Acid', 'MFCD00002450', '2-Hydroxy-4-methoxybenzoicacid', 'Benzoic acid, 2-hydroxy-4-methoxy-', 'EINECS 218-801-0', '4-methoxy salicylic acid', '4-methoxy-salicylic acid', 'NCIOpen2_001552', 'MLS000517276', 'SCHEMBL483346', 'CHEMBL507095', '4-methoxy-2-hydroxobenzoic acid', 'DTXSID50176906', 'CHEBI:167809', 'MRIXVKKOHPQOFK-UHFFFAOYSA-N', 'HMS2269N04', 'AMY18271', 'NSC94304', 'STR06769', 'NSC 94304', 'NSC-94304', 's5160', 'AKOS000120626', 'CCG-266345', 'PS-3720', '2-Hydroxy-4-methoxybenzoic acid, 99%', 'NCGC00246993-01', 'AC-11620', 'AC-34348', 'HY-75625', 'PD088240', 'SMR000127395', 'SY008083', 'CS-0006868', 'FT-0618866', 'M1795', 'NS00014744', 'EN300-21485', 'W-107479', 'Z104499836', 'ALBB-032509', 'STK065285', 'DB-021179', '4-Methoxysalicylic acid', '2-Hydroxy-4-methoxybenzoic acid', '2237-36-7']	168.042259	0.1194699999999999	negative	mcebio	pluskal_mce_1D1_O6_id
VDHAWDNDOKGFTD-MRXNPFEDSA-N	VDHAWDNDOKGFTD	CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12	C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12	Cinacalcet	['Cinacalcet', '226256-56-0', 'AMG 073', 'AMG073', 'AMG-073', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'KRN1493', 'UNII-UAZ6V7728S', 'Cinacalcet (USAN)', 'UAZ6V7728S', 'CHEBI:48390', 'HSDB 7318', 'KRN-1493', 'N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', 'N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'DTXSID8048286', 'N-((1R)-1-(1-Naphthyl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'N-[(1r)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', 'CINACALCET [USAN]', 'N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', '(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine', 'Cinacalcet [INN]', '[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine', '1-Naphthalenemethanamine, alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-, (alphaR)-', 'CNC', 'NCGC00181002-01', 'cinacalcetum', 'Cinacalcet [USAN:INN:BAN]', '(R)-alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-1-naphthalenemethane amine', 'YP4', 'CINACALCET [MI]', 'CINACALCET [HSDB]', 'CINACALCET [VANDF]', 'CINACALCET [WHO-DD]', 'SCHEMBL71876', 'CINACALCET [EMA EPAR]', 'GTPL3308', 'CHEMBL1201284', 'Cinacalcet See also C441800', 'DTXCID3028261', 'H05BX01', 'AMY13665', 'BCP07181', 'BDBM50416875', 's5191', 'AKOS015909821', 'AC-8974', 'CS-0287', 'DB01012', 'NCGC00181002-02', 'NCGC00181002-03', 'NCGC00181002-05', 'BS-16242', 'HY-70037', 'NS00004927', 'D03504', 'EN300-220098', 'AB01274759-01', 'AB01274759_02', 'Q193978', 'J-520046', '(R)-N-(3-(3-trifluoromethylphenyl)propyl)-1-(1-naphthyl)ethylamine', '1-NAPHTHALENEMETHANAMINE, .ALPHA.-METHYL-N-(3-(3-(TRIFLUOROMETHYL)PHENYL)PROPYL)-, (.ALPHA.R)-', '1025064-29-2', 'ACT06726', '364782-34-3', 'Cinacalcet (hydrochloride)', 'Cinacalcet hydrochloride', 'Cinacalcet HCl', 'Sensipar', 'Mimpara', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine hydrochloride', 'AMG073 HCl', 'Regpara', 'Cinacalcet, HCl', 'Cinacalcet hydrochloride [USAN]', 'AMG-073 HCL', 'AMG073 hydrochloride', 'DTXSID3046792', 'CHEBI:48391', '1K860WSG25', 'N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride', 'AMG-073 HCl (Cinacalcet hydrochloride)', '364782-34-3 (HCl)', '[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine hydrochloride', 'N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride', 'DTXCID1026792', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoro-methyl)phenyl)propan-1-amine hydrochloride', 'N-((1R)-1-(naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine hydrochloride', 'SMR002530058', 'CAS-364782-34-3', 'KRN 1493', 'AMG 073 HCl', 'UNII-1K860WSG25', 'Sensipar (TN)', 'N-[(1R)-1-(Naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride', 'Mimpara (TN)', 'CNC-HCl', 'Cinacelcet hydrochloride', 'SENSIPAR(TM)', 'AMG-073 hydrochloride', 'AMG-073.HCl', 'C22H23ClF3N', 'MLS004774045', 'MLS006010213', 'CHEMBL1200776', 'BCPP000409', 'BCP02533', 'NPS-1493', 'Tox21_112654', 'Cinacalcet hydrochloride (JAN/USAN)', 'CINACALCET HYDROCHLORIDE [MI]', 'HY-70037A', 'MFCD08067750', 's1260', 'CINACALCET HYDROCHLORIDE [JAN]', 'AKOS005146514', 'AKOS015969126', 'Tox21_112654_1', 'AC-1799', 'AM90312', 'BCP9000286', 'CCG-268579', 'CS-0288', 'GS-4171', 'CINACALCET HYDROCHLORIDE [MART.]', 'CINACALCET HYDROCHLORIDE [USP-RS]', 'CINACALCET HYDROCHLORIDE [WHO-DD]', 'NCGC00181002-04', '1-Naphthalenemethanamine, alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-, (alphaR)-, hydrochloride', 'SW219246-1', 'CINACALCET HYDROCHLORIDE [ORANGE BOOK]', 'D03505', 'EN300-220097', 'J-520045', 'Q27121179', 'Z1741977003', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine HCl', '(R)-N-(3-(3-(trifluoromethyl)phenyl)propyl)-1- -(1-napthyl)ethylamine Hydrochloride', '(alphaR)-alpha-Methyl-N-[3-[3-(trifluoromethyl)phenyl)propyl]-1-napthalenemethanamine Hydrochloride', '1-NAPHTHALENEMETHANAMINE, .ALPHA.-METHYL-N-(3-(3-(TRIFLUOROMETHYL)PHENYL)PROPYL)-, (.ALPHA.R)-, HYDROCHLORIDE', '1-Naphthalenemethanamine, alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, hydrochloride (1:1), (alphaR)-', '1-Naphthalenemethanamine,a-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, hydrochloride, (aR)-', 'AMG-073 (hydrochloride)', 'Cinacalcet', 'Cinacalcet (hydrochloride)', '364782-34-3']	357.170434	5.549450000000005	positive	mcebio	pluskal_mce_1D1_O7_id
FTQHGWIXJSSWOY-UHFFFAOYSA-N	FTQHGWIXJSSWOY	COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N	COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N	Nelociguat	['Nelociguat', '625115-52-8', 'Methyl (4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-yl)carbamate', 'BAY60-4552', 'Nelociguat [INN]', 'Bay 60-4552', 'Bay-60-4552', 'Methyl [4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate', 'methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate', 'M2A18LL56O', 'Carbamic acid, (4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)-, methyl ester', 'Carbamic acid, N-(4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)-, methyl ester', 'Methyl (4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)carbamate', 'N-Desmethyl riociguat', 'nelociguatum', 'UNII-M2A18LL56O', 'C19H17FN8O2', 'methyl (4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate', 'methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate', 'N-Desmethyl-riociguat', 'NELOCIGUAT [WHO-DD]', 'SCHEMBL248358', 'RIOCIGUAT METABOLITE M1', 'CHEMBL4072580', 'AMY7846', 'CHEBI:149785', 'FTQHGWIXJSSWOY-UHFFFAOYSA-N', 'BCP16721', 'CS-M2183', 'AKOS022186224', 'SB17528', 'HY-78237', 'MS-27009', 'C16105', 'Q27283388', 'methyl 4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo-[3,4-b]pyridin-3-yl]-5-pyrimidinylcarbamate', 'Methyl 4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinylcarbamate', 'Methyl(4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-yl)carbamate', 'Nelociguat', 'Nelociguat', '625115-52-8']	408.14585	0.4134199999999998	both	mcebio	pluskal_mce_1D1_O7_id
WIJZXSAJMHAVGX-DHLKQENFSA-N	WIJZXSAJMHAVGX	N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1	N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1	Ivosidenib	['Ivosidenib', '1448347-49-6', 'AG-120', 'Tibsovo', 'AG120', 'Q2PCN8MAM6', 'Ivosidenib [INN]', 'Ivosidenib [USAN]', 'ivosidenibum', 'Ivosidenib [WHO-DD]', 'UNII-Q2PCN8MAM6', 'CHEBI:145430', 'Ivosidenib [USAN:INN:WHO-DD]', '(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', 'Glycinamide, 1-(4-cyano-2-pyridinyl)-5-oxo-L-prolyl-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-N2-(5-fluoro-3-pyridinyl)-, (2S)-', '(2S)-N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', '(S)-N-((S)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', 'RG120', 'MFCD29036964', '(2S)-N-((1S)-1-(2-CHLOROPHENYL)-2-((3,3-DIFLUOROCYCLOBUTYL)AMINO)-2-OXOETHYL)-1-(4-CYANOPYRIDIN-2-YL)-N-(5-FLUOROPYRIDIN-3-YL)-5-OXOPYRROLIDINE-2-CARBOXAMIDE', 'N-((1S)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide', 'N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide', 'Tibsovo (TN)', 'IVOSIDENIB [MI]', 'Ivosidenib (USAN/INN)', 'GTPL9217', 'CHEMBL3989958', 'IVOSIDENIB [ORANGE BOOK]', 'SCHEMBL15122512', 'EX-A992', 'L01XX62', 'WIJZXSAJMHAVGX-DHLKQENFSA-N', 'BDBM363689', 'DTXSID801027928', 'AMY38924', 'US9850277, Compound 176', 'NSC789102', 's8206', 'AKOS028113340', 'CCG-270141', 'CS-5122', 'DB14568', 'NSC-789102', 'NCGC00476170-04', 'NCGC00476170-06', '(S)-N-((S)-1-(2-chlorophenyl)-2-(3,3-difluorocyclobutylamino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-', '(S)-N-((S)-1-(2-chlorophenyl)-2-(3,3-difluorocyclobutylamino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', 'AC-32624', 'AS-35058', 'HY-18767', 'NS00133776', 'D11090', 'A900315', 'EN300-21623926', 'Q27895417', '(2S)-1-(4-Cyano-2-pyridinyl)-5-oxo-L-prolyl-2-(2-chloroPh)-N-(3,3-difluorocyclobutyl)-N2-(5-fluoro-3-pyridinyl)-glycinamide', '(2S)-2-(2-CHLOROPHENYL)-2-{1-[(2S)-1-(4-CYANOPYRIDIN-2-YL)-5-OXOPYRROLIDIN-2-YL]-N-(5-FLUOROPYRIDIN-3-YL)FORMAMIDO}-N-(3,3-DIFLUOROCYCLOBUTYL)ACETAMIDE', '(S)-N-((S)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide;AG-120', 'N-((1S)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxo-L-prolinamide', 'A14386', 'Ivosidenib', 'Ivosidenib', '1448347-49-6']	582.139401	3.453940000000002	both	mcebio	pluskal_mce_1D1_O7_id
NAGKYJATVFXZKN-UHFFFAOYSA-N	NAGKYJATVFXZKN	O=C(NCc1ccco1)c1cc2c(cc1)SCC(=O)N2Cc1c(F)cccc1Cl	O=C(NCc1ccco1)c1cc2c(cc1)SCC(=O)N2Cc1c(F)cccc1Cl	STING agonist-1	['STING agonist-1', '702662-50-8', '4-(2-chloro-6-fluorobenzyl)-N-(furan-2-ylmethyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxamide', 'G10', 'CHEMBL5178162', 'G10 [PMID: 26646986]', 'STING agonist-1 (G10)', 'GTPL9206', 'SCHEMBL18864284', 'HMS1621G10', 'BCP33022', 'CDB66250', 'EX-A3302', 'BDBM50592349', 's8954', 'AKOS001760873', 'CS-5369', 'NCGC00480888-01', '4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide', 'AS-79805', 'HY-19711', 'D83678', 'EN300-269290', 'G10; G-10; G 10; STING agonist G10', 'A918021', 'SR-01000119962', 'SR-01000119962-1', 'Q27077760', 'Z2327470366', '4-[(2-Chloro-6-fluorophenyl)methyl]-N-(2-furanylmethyl)-3,4-dihydro-3-oxo-2H-1,4-benzothiazine-6-carboxamide', '4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide', '4-[(2-chloro-6-fluorophenyl)methyl]-N-[(furan-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide', 'STING agonist-1', 'STING agonist-1', '702662-50-8']	430.055419	3.9882500000000034	both	mcebio	pluskal_mce_1D1_O7_id
FELCJAPFJOPHSD-ROUWMTJPSA-N	FELCJAPFJOPHSD	C=C(C)C1CCC2(C=O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	BETULINALDEHYDE	['BETULINALDEHYDE', 'Betulinicaldehyde', '13159-28-9', 'Betulinic aldehyde', 'Betulinal', 'Betunal', 'Betulin aldehyde', 'Lup-20(29)-en-28-al, 3-hydroxy-, (3beta)-', 'Lup-20(29)-en-28-al, 3beta-hydroxy-', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde', 'NSC 250423', 'SCHEMBL208983', 'CHEMBL512622', 'EX-A8002Q', 'CHEBI:177424', 'FELCJAPFJOPHSD-ROUWMTJPSA-N', 'HY-N0084', 'BDBM50599935', 'MFCD12407180', 's9153', 'AKOS016009535', 'CCG-269130', 'AC-34027', 'MS-27924', 'A888397', '(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-Hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-eicosahydro-cyclopenta[a]chrysene-3a-carbaldehyde', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde', '3beta-Hydroxy-Lup-20(30)-en-28-al;Betunal;Lup-20(29)-en-28-al, 3beta-hydroxy-;Nsc 250423', 'Betulinic aldehyde; Betunal', 'BETULINALDEHYDE', 'Betulinaldehyde', '13159-28-9']	440.365431	7.20380000000001	missing	mcebio	pluskal_mce_1D1_O7_id
ZBSSIYGXZQZYDM-UHFFFAOYSA-N	ZBSSIYGXZQZYDM	CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1	CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1	CHEMBL1624037	['CHEMBL1624037', 'BDBM43822', 'cid_25010775', 'ML071', 'NCGC00386615-02', 'ethyl 4-(2-(2-methylbenzamido)ethylamino)piperidine-1-carboxylate', '4-[2-(o-toluoylamino)ethylamino]piperidine-1-carboxylic acid ethyl ester;hydrochloride', 'ethyl 4-[2-[(2-methylphenyl)carbonylamino]ethylamino]piperidine-1-carboxylate;hydrochloride', '4-[2-[[(2-methylphenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester;hydrochloride', '1135242-13-5', 'VU0357017 (hydrochloride)', 'VU 0357017 Hydrochloride', 'vu0357017 hydrochloride', 'VU0357017 HCl', 'VU0357017', 'ethyl 4-(2-(2-methylbenzamido)ethylamino)piperidine-1-carboxylate hydrochloride', '4-[[2-[(2-Methylbenzoyl)amino]ethyl]amino]-1-piperidinecarboxylic Acid Ethyl Ester Hydrochloride', 'ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride', '4-[[2-[(2-methylbenzoyl)amino]ethyl]amino]-1-piperidinecarboxylic acid ethyl ester, monohydrochloride', 'ML071 hydrochloride', 'VU0357017 monohydrochloride', 'C18H27N3O3.HCl', 'VU-0357017 hydrochloride', 'CHEMBL1559151', 'DTXSID10648417', 'VU 0357017 HCl', 'BCP17757', 'EX-A1757', 'HB1498', 'HY-19752A', 's6795', 'AKOS024458080', 'CS-5434', 'AC-35403', 'AS-58149', 'CID-25010775', 'FT-0675852', 'VU0357017 monohydrochloride, >=98% (HPLC)', 'A894355', 'J-002978', 'CID-25010775;VU-0357017 hydrochloride;VU 0357017 hydrochloride', 'Ethyl 4-((2-(2-methylbenzamido)ethyl)amino)piperidine-1-carboxylate hydrochloride', '4-[[2-[(2-Methylbenzoyl)amino]ethyl ]amino]-1-piperidinecarboxylic acid ethyl ester hydrochloride', 'ETHYL 4-({2-[(2-METHYLPHENYL)FORMAMIDO]ETHYL}AMINO)PIPERIDINE-1-CARBOXYLATE HYDROCHLORIDE', 'Ethyl 4-{[2-(2-methylbenzamido)ethyl]amino}piperidine-1-carboxylate--hydrogen chloride (1/1)', 'CHEMBL1624037', 'VU0357017 (hydrochloride)', '1135242-13-5']	333.205242	1.8259	positive	mcebio	pluskal_mce_1D1_O7_id
SSWVPYMSHHEYAB-UHFFFAOYSA-N	SSWVPYMSHHEYAB	N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12	N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12	SID 3712249	['SID 3712249', '522606-67-3', 'MLS000054131', 'SMR000061605', '1,8-diamino-3,6-dipyrrolidin-1-yl-2,7-naphthyridine-4-carbonitrile', '1,8-Diamino-3,6-di-1-pyrrolidinyl-2,7-naphthyridine-4-carbonitrile', '1,8-diamino-3,6-di(pyrrolidin-1-yl)-2,7-naphthyridine-4-carbonitrile', 'MiR-544 Inhibitor 1', '1,8-diamino-3,6-di(1-pyrrolidinyl)[2,7]naphthyridine-4-carbonitrile', 'miR544-IN-1', 'SCHEMBL2114203', 'CHEMBL1583199', 'BDBM32061', 'cid_2997948', 'HMS1723D07', 'HMS2179O08', 'XVA60667', 'AKOS030526832', 'CS-5457', 'CC-PMLSC-02ADXY-323:001', 'NCGC00037468-03', 'HY-19731', 'MS-24803', 'MLS000054131-02', 'EN300-154288', 'F85361', 'MLS-0007848.0001', 'MLS-0007848.0002', 'A913229', 'SID 3712249, >=95% (HPLC)', 'SR-01000604400', 'SR-01000604400-2', 'Z56845010', '1,8-diamino-3,6-dipyrrolidino-2,7-naphthyridine-4-carbonitrile', '1,8-bis(azanyl)-3,6-dipyrrolidin-1-yl-2,7-naphthyridine-4-carbonitrile', '1,8-diamino-3,6-bis(1-pyrrolidinyl)-2,7-naphthyridine-4-carbonitrile', '1,8-diamino-3,6-bis(pyrrolidin-1-yl)-2,7-naphthyridine-4-carbonitrile', 'SID 3712249', 'SID 3712249', '522606-67-3']	323.185844	-0.1392899999999983	positive	mcebio	pluskal_mce_1D1_O7_id
QODPGRHWJBWTJC-UHFFFAOYSA-N	QODPGRHWJBWTJC	COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C	COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C	RIP2 kinase inhibitor 2	['RIP2 kinase inhibitor 2', '1581270-11-2', 'RIPK2-IN-2', 'CHEMBL4292228', '6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-(2-methoxyethoxy)quinolin-4-amine', '6-[(1,1-Dimethylethyl)sulfonyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-(2-methoxyethoxy)-4-quinolinamine', 'SCHEMBL15579336', 'BDBM50467980', 'AKOS032945041', 'CS-5910', 'HY-19761', 'MS-27718', 'F85444', 'A16313', 'RIP2 kinase inhibitor 2', 'RIP2 kinase inhibitor 2', '1581270-11-2']	432.183126	2.04626	both	mcebio	pluskal_mce_1D1_O7_id
QKDCLUARMDUUKN-XMMPIXPASA-N	QKDCLUARMDUUKN	C=CC(=O)N1CCC(Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1	C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1	Naquotinib	['Naquotinib', '1448232-80-1', 'ASP8273', 'Naquotinib [USAN]', '2-Pyrazinecarboxamide, 6-ethyl-3-[[4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[[(3R)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl]oxy]-', 'ASP-8273', '47DD4548PB', '6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-2-carboxamide', '(R)-5-((1-acryloylpyrrolidin-3-yl)oxy)-6-ethyl-3-((4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrazine-2-carboxamide', '2-Pyrazinecarboxamide, 6-ethyl-3-((4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-(((3R)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl)oxy)-', '6-ethyl-3-({4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-{[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]oxy}pyrazine-2-carboxamide', 'e-2-carboxamide', 'Naquotinib(ASP8273)', 'NAQUOTINIB [INN]', 'Naquotinib (USAN/INN)', 'ASP8273 (Naquotinib)', 'Naquotinib; ASP-8273', 'NAQUOTINIB [WHO-DD]', 'UNII-47DD4548PB', 'GTPL9248', 'CHEMBL3663929', 'SCHEMBL16196078', 'BDBM170514', 'EX-A2669', 'YHC23280', 'NSC793322', 's8412', 'AKOS032944996', 'CCG-270060', 'CS-5469', 'DB12036', 'NSC-793322', 'AC-35709', 'AS-75247', 'HY-19729', 'NS00073604', 'C91356', 'D10958', 'US9085540, 54', 'A857977', 'Q27074546', '6-Ethyl-3-((4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5-(((3R)-1-(1-oxoprop-2-en-1-yl)pyrrolidin-3-yl)oxy)pyrazine-2-carboxamide', '6-ETHYL-3-(4-(4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN- 1-YL)ANILINO)-5-(((3R)-1-(PROP-2-ENOYL)PYRROLIDIN- 3-YL)OXY)PYRAZINE-2-CARBOXAMIDE', '6-Ethyl-3-(4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-(((3R)-1-(prop-2-enoyl)pyrrolidin-3-yl)oxy)pyrazine-2-carboxamide', '6-Ethyl-3-[[4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[[(3R)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl]oxy]-2-pyrazinecarboxamide', '6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin', 'J3.496.214F', 'A14408', '5-[[(3R)-1-Acryloylpyrrolidine-3-yl]oxy]-6-ethyl-3-[4-[4-(4-methylpiperazine-1-yl)piperidino]anilino]pyrazine-2-carboxamide', '1448237-05-5', 'Naquotinib (mesylate)', 'Naquotinib mesylate', 'ASP8273 mesilate', 'ASP-8273 mesilate', 'Naquotinib mesylate [USAN]', 'ASP-8273 MESYLATE', '12T09LV21O', 'Naquotinib mesilate (JAN)', 'Naquotinib mesylate (USAN)', '6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-2-carboxamide;methanesulfonic acid', 'NAQUOTINIB MESILATE [JAN]', '2-Pyrazinecarboxamide, 6-ethyl-3-((4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-(((3R)-1-(1-oxo-2-propen-1-yl)-3-pyrrolidinyl)oxy)-, methanesulfonate (1:1)', 'Naquotinib mesilate', 'UNII-12T09LV21O', 'CHEMBL3707350', 'SCHEMBL18687011', 'YHC23705', 'CS-5468', 'HY-19803', 'MS-31004', 'D10886', 'F85364', 'Q27251440', '6-Ethyl-3-((4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5-(((3R)-1-(1-oxoprop-2-en-1-yl)pyrrolidin-3-yl)oxy)pyrazine-2-carboxamide monomethanesulfonate', '6-Ethyl-3-(4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-(((3R)-1-(prop-2-enoyl)pyrrolidin-3-yl)oxy)pyrazine-2-carboxamide monomethanesulfonate', 'ASP8273 (mesylate)', 'Naquotinib', 'Naquotinib (mesylate)', '1448237-05-5']	562.337987	0.549740000000005	positive	mcebio	pluskal_mce_1D1_O7_id
QJIGPJZJKXZSNF-UHFFFAOYSA-N	QJIGPJZJKXZSNF	CN1CCCn2c1cc(OCc1cc(F)c(Oc3cnc(C(F)(F)F)cc3)c(F)c1)nc2=O	CN1CCCn2c1cc(OCc1cc(F)c(Oc3cnc(C(F)(F)F)cc3)c(F)c1)nc2=O	Lp-PLA2-IN-1	['Lp-PLA2-IN-1', '1420367-28-7', 'Lp-PLA2 -IN-1', 'Lp-PLA2 inhibitor', 'GSK2814338', '8-[[3,5-difluoro-4-[6-(trifluoromethyl)pyridin-3-yl]oxyphenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one', 'SCHEMBL14656135', 'BCP23640', 'EX-A1183', 'VGC36728', 'AKOS032945089', 'CS-5918', 'HY-19757', 'MS-28636', 'F85449', 'GSK-2814338;Lp-PLA2 -IN-1;GSK 2814338', '8-((3,5-difluoro-4-((6-(trifluoromethyl)pyridin-3-yl)oxy)benzyl)oxy)-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]pyrimidin-6(2H)-one', 'Lp-PLA2-IN-1', 'Lp-PLA2-IN-1', '1420367-28-7']	468.122082	3.169130000000002	positive	mcebio	pluskal_mce_1D1_O7_id
BATBOVZTQBLKIL-QGZVFWFLSA-N	BATBOVZTQBLKIL	CC(C)=CCC(OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	24502-79-2	['24502-79-2', 'beta,beta-Dimethylacrylshikonin', 'Dimethylacrylshikonin', '(beta,beta-Dimethylacryl)shikonin', 'Isoarnebin I', 'CHEBI:81071', '[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate', '(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-methylbut-2-enoate', 'Shikonin beta,beta-dimethylacrylate', '2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (+)-', 'dimethylacrylalkannin', 'b, b-Dimethylacrylshikonin', '(b, b-Dimethylacryl)shikonin', 'SCHEMBL2876200', 'MFCD00143687', 'AKOS016010086', 'CCG-208399', 'AC-35166', 'C17415', 'F17674', 'A877899', 'Q27155028', '|A,|A inverted exclamation marka pound-dimethylacrylalkannin', '(1R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-pentenyl 3-methyl-2-butenoate, AldrichCPR', '(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-enyl 3-methylbut-2-enoate', '2-Butenoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester', '2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)-', '(,-DIMETHYLACRYL)SHIKONIN', 'β,β-Dimethylacrylshikonin', '24502-79-2', 'β,β-Dimethylacrylshikonin', '24502-79-2']	370.141638	2.603260000000001	missing	mcebio	pluskal_mce_1D1_O8_id
AYLPVIWBPZMVSH-FCKMLYJASA-N	AYLPVIWBPZMVSH	CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O	ELEDOISIN	['ELEDOISIN', 'Eledone peptide', '69-25-0', 'ELD 950', 'ELD-950', 'Eledoisin [INN]', 'CHEMBL373569', 'DTXSID1046926', 'Eledoisin Acetate', 'Eledoisin (INN)', 'Eledoisinum', 'Eledoisina', 'Eledoisine', '5-oxo-L-prolyl-L-prolyl-L-seryl-L-lysyl-L-alpha-aspartyl-L-alanyl-L-phenylalanyl-L-isoleucylglycyl-L-leucyl-L-methioninamide', 'Eledoisine [INN-French]', 'Eledoisina [INN-Spanish]', 'FI 6225 TF/Ocoa', 'UNII-OKY3285J18', 'BRN 4796573', 'SCHEMBL158143', 'GTPL2086', 'DTXCID9026926', 'CHEBI:135903', 'OKY3285J18', 'Tox21_112815', 'BDBM50194558', 'AKOS024456851', 'CAS-69-25-0', 'NCGC00167276-01', 'NTOC00000202-01', '5-Oxo-L-prolyl-L-prolyl-L-seryl-L-lysyl-L-aspartyl-L-alanyl-L-phenylalanyl-L-isoleucylglycyl-L-leucyl-L-methioninamide', 'C20029', 'D07936', 'Q5358600', 'ELEDOISIN', 'Eledoisin', '69-25-0']	1187.60088	-3.61491000000002	both	mcebio	pluskal_mce_1D1_O8_id
VQQVWGVXDIPORV-UHFFFAOYSA-N	VQQVWGVXDIPORV	O=C1c2ccccc2-n2c1nc1ccccc1c2=O	O=C1c2ccccc2-n2c1nc1ccccc1c2=O	Tryptanthrin	['Tryptanthrin', 'Indolo[2,1-b]quinazoline-6,12-dione', '13220-57-0', 'Tryptanthrine', 'Couroupitine a', 'TCMDC-125859', 'GNF-PF-2691', 'Indolo(2,1-b)quinazoline-6,12-dione', 'MFCD00012073', 'NSC 349447', 'CHEBI:9768', 'CHEMBL306946', '4Y6E3F2U66', 'NSC349447', 'NSC-349447', 'C15H8N2O2', 'SR-01000521538', 'Tryptantherin', 'Trypthanthrine', 'TRIPTANTRIN', 'Indolo[2,12-dione', 'Oprea1_754264', '6,12-dihydro-6,12-dioxoindole(2,1-b)quinazoline', 'MLS001049121', 'UNII-4Y6E3F2U66', 'GTPL8224', 'SCHEMBL2426211', 'DTXSID90157431', 'Tryptanthrin, >=98% (HPLC)', 'HMS2271H05', 'AMY31414', 'HY-N6607', 'BDBM50240612', 'NSC827100', 's5686', 'AKOS000671350', 'CCG-208326', 'NSC-827100', 'NCGC00160337-01', 'NCGC00160337-02', 'DS-15687', 'NCI60_003113', 'SMR000386951', 'SY017117', 'NCGC00160337-01!TRYPTANTHRINE', 'CS-0034349', 'FT-0733127', 'NS00094832', 'J-006143', 'SR-01000521538-1', 'SR-01000521538-4', 'Q27089028', 'Indolo[2 pound not1-b]quinazoline-6 pound not12-dione', 'STK078931', 'Tryptanthrin', 'Tryptanthrin', '13220-57-0']	248.058577	2.10214	positive	mcebio	pluskal_mce_1D1_O8_id
CCDHHPOGWLYHAX-SNVBAGLBSA-N	CCDHHPOGWLYHAX	Cc1ncc([N+](=O)[O-])n1CC(CN1CCOCC1)OP(=O)(O)O	Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O	Dextrorotation nimorazole phosphate ester	['Dextrorotation nimorazole phosphate ester', '1124347-33-6', '[(2R)-1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-yl] dihydrogen phosphate', 'AKOS040732959', 'CS-5060', 'dextrorotation-nimorazole-phosphate-ester', 'HY-18716', 'PD101119', 'F85287', 'Dextrorotation nimorazole phosphate ester', 'Dextrorotation nimorazole phosphate ester', '1124347-33-6']	350.099136	-0.5254999999999997	both	mcebio	pluskal_mce_1D1_O8_id
WWNNZCOKKKDOPX-UHFFFAOYSA-O	WWNNZCOKKKDOPX	C[n+]1cccc(C(=O)O)c1	C[n+]1cccc(C(=O)O)c1	N-Methylnicotinic acid	['N-Methylnicotinic acid', '3-carboxy-1-methylpyridinium', '1-methylpyridin-1-ium-3-carboxylic acid', 'CHEBI:50521', 'SR-01000838861', '7164-65-0', 'Spectrum_000771', 'SpecPlus_000541', 'Prestwick3_000593', 'Spectrum2_000596', 'Spectrum3_000791', 'Spectrum4_001659', 'Spectrum5_000537', 'bmse000152', 'NCIOpen2_003241', 'BSPBio_000466', 'BSPBio_002522', 'KBioGR_002157', 'KBioSS_001251', 'DivK1c_006637', 'SCHEMBL679317', 'SPBio_000472', 'BPBio1_000514', 'CHEMBL1187085', 'KBio1_001581', 'KBio2_001251', 'KBio2_003819', 'KBio2_006387', 'KBio3_001742', 'WWNNZCOKKKDOPX-UHFFFAOYSA-', 'DTXSID10859465', '3-Carboxy-1-methylpyridin-1-ium', 's3220', 'AC-907/25004677', 'SR-01000838861-3', 'SR-01000838861-4', 'Q27122098', 'Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8CI)', '110407F8-19F1-4E98-9925-6B225E677E75', 'InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1', '3-Carboxy-1-methylpyridinium hydroxide, inner salt', '1-methylnicotinic acid', '6138-41-6', 'Trigonelline chloride', 'Trigonelline hydrochloride', 'trigonelline HCl', '3-Carboxy-1-methylpyridinium chloride', 'Pyridinium, 3-carboxy-1-methyl-, chloride', 'Trigonelline, chloride', 'N-Methyl-3-carboxypyridinium chloride', '1-methylpyridin-1-ium-3-carboxylic acid;chloride', 'Trigonelline (chloride)', '3-carboxy-1-methylpyridin-1-ium chloride', '6138-40-5', 'NSC-66510', '89A86B74I9', 'N-Methylnicotinic acid betaine hydrochloride', '1-Methylpyridinium-3-carboxylate hydrochloride', 'N-Methylnicotinic acid chloride', 'Trigonelline hydrochloride, analytical standard', 'UNII-89A86B74I9', 'EINECS 228-119-5', 'NSC 66510', 'Gynesine Hydrochloride', 'Coffearine Hydrochloride', 'Trigonellinehydrochloride', 'Trigonelline-Hydrochloride', '1-methylpyridine-3-carboxylic acid, chloride', 'MLS002695953', 'HMS3885E06', '3-Carboxy-1-methylpyridiniumchlorid', 'HY-N0415', 'NSC66510', 'MFCD00077250', 'AKOS005067858', 'CCG-266381', 'CS-8097', 'AS-58723', 'SMR001562117', 'DB-053858', 'Nicotinic acid N-methylbetaine Hydrochloride', '(1S,2R)-(+)-EPHEDRINEHYDROCHLORIDE', 'FT-0615284', 'Trigonelline hydrochloride, >=98.0% (AT)', 'A14814', 'Pyridinium,3-carboxy-1-methyl-,hydroxide(1:1)', 'A833196', 'Q27270033', 'PYRIDINIUM, 3-CARBOXY-1-METHYL-, CHLORIDE (1:1)', 'N-Methylnicotinic acid', 'Trigonelline chloride', '6138-41-6']	138.054955	0.1545899999999997	positive	mcebio	pluskal_mce_1D1_O8_id
DSFGXPJYDCSWTA-UHFFFAOYSA-N	DSFGXPJYDCSWTA	CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	Xanthinol	['Xanthinol', '2530-97-4', 'xantinol', '7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione', '7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione', 'TN1B5910V2', '7-(2-Hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)theophylline', 'Xavin', 'Jupal', 'Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-', '7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'UNII-TN1B5910V2', 'SCHEMBL121656', 'CHEMBL1624126', 'DTXSID1048255', 'CHEBI:94314', 'DSFGXPJYDCSWTA-UHFFFAOYSA-N', 'AKOS026751462', 'DB09092', 'NS00008286', 'EN300-18568176', 'Q8042975', '7-(2-Hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #', '7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'STL581678', '437-74-1', 'Xanthinol Nicotinate', 'XANTHINOL NIACINATE', 'Complamin', 'Xantinol nicotinate', 'Angioamin', 'Teonicol', 'Complamex', 'Landrina', 'Sadamine', 'Stenalgil', 'Xanidil', 'Vedrin', 'Complamin retard', 'Xanthinol niacinate [USAN]', 'SK 331 A', 'Xantinol nicotinate [INN]', 'NSC-113217', 'Xanthinol niacinate (USAN)', 'MLS000028609', 'DTXSID0023743', 'SK 331A', '8G60H12X2D', 'NSC113217', 'NCGC00021151-02', 'Angiomin', 'Sadamin', 'SMR000058741', '7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione nicotinate', '7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid', 'Xanthinolium nicotinicum', 'Xantinoli nicotinas', 'Xantinolo nicotinato [DCIT]', '7-{2-Hydroxy-3-((2-hydroxyethyl)methylamino)propyl}theophylline, compound with nicotinic acid (1:1)', 'Xantinolo nicotinato', 'Nicotinate de xantinol', 'Nicotinato de xantinol', 'Xantinoli nicotinas [INN-Latin]', 'EINECS 207-115-7', 'Nicotinate de xantinol [INN-French]', 'Nicotinato de xantinol [INN-Spanish]', 'NSC 113217', 'UNII-8G60H12X2D', 'AngioaminComplamin', 'Complamin (TN)', '7-[2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline, compound with nicotinic acid (1:1)', '7-{2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl}theophylline, compound with nicotinic acid (1:1)', 'Opera_ID_260', '7-(3-(N-(2-Hydroxyethyl)amino)-2-hydroxypropyl)thiophylline nicotinate', 'Xantinol Nicotinate ,(S)', '7- 2-Hydroxy-3-((2-hydroxyethyl)methylamino)propyl theophylline, compound with nicotinic acid (1:1)', 'MLS001148608', 'MLS001424204', 'MLS006010909', 'SCHEMBL121655', 'DTXCID103743', 'CHEMBL1560089', 'XANTHINOL NIACINATE [MI]', 'HMS2052E09', 'HMS2230J12', 'HMS3371O12', 'HMS3394E09', 'HY-B1815', 'XANTINOL NICOTINATE [MART.]', 'Tox21_110866', 'MFCD00058342', 's4868', 'XANTINOL NICOTINATE [WHO-DD]', 'AKOS005267237', 'CCG-101097', 'CCG-269063', 'NC00347', 'NCGC00164435-01', '7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione; nicotinic acid', 'AS-11613', 'CAS-437-74-1', 'DB-051164', 'CS-0013860', 'FT-0603393', 'D06334', 'E75972', 'A913692', 'SR-01000000242', 'Q5814478', 'SR-01000000242-4', '(+/-)-7-(2-HYDROXY-3-((2-HYDROXYETHYL)METHYLAMINO)PROPYL)THEOPHYLLINE, COMPOUND WITH NICOTINIC ACID (1:1)', '{7-[2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline,} compound with nicotinic acid (1:1)', '3-Pyridinecarboxylic acid & {3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,} 3-dimethyl-1H-purine-2,6-dione (1:1)', '3-Pyridinecarboxylic acid,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-1H-purine-2,6-dione (1:1)', '7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylic acid', 'Nicotinic acid compound with 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1)', 'pyridine-3-carboxylic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1)', 'Xanthinol', 'Xanthinol Nicotinate', '437-74-1']	311.159354	-0.90994	positive	mcebio	pluskal_mce_1D1_O8_id
YWCLDDLVLSQGSZ-JOCHJYFZSA-N	YWCLDDLVLSQGSZ	Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1	Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1	203640-27-1	['203640-27-1', 'S 3304', 'S-3304', '(R)-3-(1H-Indol-3-yl)-2-(5-(p-tolylethynyl)thiophene-2-sulfonamido)propanoic acid', '((5-(p-tolylethynyl)thiophen-2-yl)sulfonyl)-D-tryptophan', 'CHEMBL297792', 'BK459F050X', 'D-Tryptophan, N-((5-(2-(4-methylphenyl)ethynyl)-2-thienyl)sulfonyl)-', 'D-Tryptophan, N-[[5-[2-(4-methylphenyl)ethynyl]-2-thienyl]sulfonyl]-', '(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic Acid', 'D-Tryptophan, N-((5-((4-methylphenyl)ethynyl)-2-thienyl)sulfonyl)-', '(R)-3-(1H-Indol-3-yl)-2-(5-p-tolylethynyl-thiophene-2-sulfonylamino)-propionic acid', 'UNII-BK459F050X', 'SCHEMBL2380826', 'DTXSID20174292', 'YWCLDDLVLSQGSZ-JOCHJYFZSA-N', 'GLXC-26541', 'S 3304 [WHO-DD]', 'BDBM50063129', 'AKOS030593350', 'DB12149', 'DS-19841', 'HY-106992', 'CS-0027075', 'NS00068313', 'C73841', 'A908592', 'Q27274720', '203640-27-1', 'S 3304', '203640-27-1']	464.086449	3.156550000000001	both	mcebio	pluskal_mce_1D1_O8_id
PKCDDUHJAFVJJB-UHFFFAOYSA-N	PKCDDUHJAFVJJB	CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1	CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1	Linsitinib	['Linsitinib', '867160-71-2', 'OSI-906', 'Linsitinib(OSI-906)', 'OSI906', 'OSI 906', 'OSI-906 (Linsitinib)', 'OSI-906AA', 'ASP-7487', '3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol', '15A52GPT8T', 'CHEMBL1091644', 'MMV676605', 'cis-3-(8-amino-1-(2-phenyl-7-quinolinyl)imidazo(1,5-a)pyrazin-3-yl)-1-methylcyclobutanol', 'Cis-3-(8-Amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl)-1-methylcyclobutan-1-ol', '(1r,3r)-3-(8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl)-1-methylcyclobutanol.', 'Linsitinib [USAN]', 'Kinome_3532', 'Linsitinib [USAN:INN]', 'UNII-15A52GPT8T', 'C26H23N5O', 'CIS-3-(8-AMINO-1-(2-PHENYLQUINOLIN-7-YL)IMIDAZO(1,5-A)PYRAZIN-3-YL)-1-METHYLCYCLOBUTAN-1-OL', 'Linsitinib; OSI-906', 'LINSITINIB [INN]', 'Linsitinib (USAN/INN)', 'Linsitinib (OSI-906)', 'LINSITINIB [WHO-DD]', 'MLS006010304', 'SCHEMBL400369', 'SCHEMBL400734', 'SCHEMBL400735', 'GTPL7423', 'CHEMBL1996234', 'SCHEMBL10255925', 'CHEBI:91402', 'EX-A719', 'BCPP000137', 'BDBM185150', 'DTXSID401007055', 'DTXSID901121553', 'HMS3295G15', 'HMS3654C19', 'BCP01831', 'BDBM50315887', 'MFCD12912153', 'NSC756652', 'NSC800784', 's1091', 'AKOS024464740', 'BCP9001035', 'CCG-264815', 'CS-0242', 'DB06075', 'NSC-756652', 'NSC-800784', 'PB22643', 'NCGC00250375-02', 'NCGC00250375-03', 'NCGC00250375-11', 'NCGC00250375-14', '(1s,3s)-3-(8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl)-1-methylcyclobutan-1-ol', 'AC-26953', 'AS-16999', 'HY-10191', 'SMR004700744', 'FT-0670821', 'NS00073285', 'SW218150-2', 'D09925', 'SR-05000022538', 'J-520074', 'Q6554803', 'SR-05000022538-1', 'BRD-K07667918-001-01-3', 'Q27163260', '3-[8-amino-1-(2-phenyl-7-quinolinyl)-3-imidazo[1,5-a]pyrazinyl]-1-methyl-1-cyclobutanol', 'cis-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutanol', '(1s,3s)-3-(8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl)-1-methylcyclobutanol', '1356958-77-4', '3-(8-amino-1-(2-phenylquinolin-7-yl)-2,3-dihydroimidazo[1,5-a]pyrazin-3-yl)-1-methylcyclobutanol', '3-[8-AMINO-1-(2-PHENYL-QUINOLIN-7-YL)-IMIDAZO[1,5-A]PYRAZIN-3-YL]-1-METHYL-CYCLOBUTANOL', '867160-72-3', 'CYCLOBUTANOL, 3-(8-AMINO-1-(2-PHENYL-7-QUINOLINYL)IMIDAZO(1,5-A)PYRAZIN-3-YL)-1-METHYL-, CIS-', 'trans-3-[8-Amino-1-(2-phenyl-7-quinolinyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutanol', 'Linsitinib', 'Linsitinib', '867160-71-2']	421.19026	2.9841100000000003	positive	mcebio	pluskal_mce_1D1_O8_id
GPLUUMAKBFSDIE-KRWDZBQOSA-N	GPLUUMAKBFSDIE	NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1	NC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1	GW 766994	['GW 766994', '408303-43-5', 'GW-994', 'Z6213K1TPE', 'GW-766994', 'UNII-Z6213K1TPE', 'Benzamide, 4-(((((((2S)-4-((3,4-dichlorophenyl)methyl)-2-morpholinyl)methyl)amino)carbonyl)amino)methyl)-', '4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide', '4-[[[[[[(2S)-4-[(3,4-dichlorophenyl)methyl]-2-morpholinyl]methyl]amino]carbonyl]amino]methyl]-benzamide', 'SCHEMBL1191539', 'CHEMBL5088752', 'GPLUUMAKBFSDIE-KRWDZBQOSA-N', 'GLXC-25185', 'GW 994', 'AKOS040733344', 'MS-28194', 'HY-107051', 'CS-0027219', 'Q27295049', '4-({[({[(2S)-4-(3,4-dichlorobenzyl)morpholin-2-yl]methyl}amino)carbonyl]amino}-methyl)benzamide', '4-({[({[(2S)-4-(3,4-Dichlorobenzyl)morpholin-2-yl]methyl}amino)carbonyl]amino}methyl)benzamide', 'GW 766994', 'GW 766994', '408303-43-5']	450.122546	2.628370000000001	positive	mcebio	pluskal_mce_1D1_O8_id
ATJCYSYHWGQAET-BUHFOSPRSA-N	ATJCYSYHWGQAET	CCCCN1C(=O)C(=CC=CC2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O	CCCCN1C(=O)C(=C/C=C/C2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O	DiBAC4(3)	['DiBAC4(3)', 'bis(1,3-dibutylbarbiturate)trimethine oxonol', '110425-49-5', '1,3-dibutyl-5-[(E)-3-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione', 'Dibac4', 'di-BA-C4', 'DiBA-C4', 'Bis(1,3-dibutylbarbituric acid)trimethyne oxonol', 'AKOS040744062', 'CS-7987', 'MS-29594', 'PD078416', 'HY-101892', 'Bis(1,3-dibutylbarbituric acid) trimethine oxonol, >=95% (HPLC)', '2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dibutyl-5-(3-(1,3-dibutylhexahydro-2,4,6-trioxo-5-pyrimidinyl)-2-propenylidene)-', '70363-83-6', 'DiBAC4(3)', 'DiBAC4(3)', '70363-83-6']	516.294785	3.867200000000003	both	mcebio	pluskal_mce_1D1_O8_id
MUCRYNWJQNHDJH-OADIDDRXSA-N	MUCRYNWJQNHDJH	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	Ursonic acid	['Ursonic acid', '6246-46-4', '3-Oxours-12-en-28-oic acid', '3-Oxo-urs-12-en-28-oic acid', 'CHEMBL487887', '(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', '(5beta)-3-oxours-12-en-28-oic acid', '3-Ketoursolic acid', '3-Oxo-12-ursen-28-oic acid', '3-Ketone', 'SCHEMBL454577', 'TOS-BB-0966', 'CHEBI:172011', 'HMS3885G12', 'HY-N1486', 'BDBM50245647', 'MFCD09752413', 's3902', 'AKOS016009365', 'CCG-269282', 'CS-5796', 'DS-5490', 'AC-33970', 'O0508', 'F16164', 'A868468', '(1S,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', 'B8F', 'Ursonic acid', 'Ursonic acid', '6246-46-4']	454.344695	7.297700000000009	missing	mcebio	pluskal_mce_1D1_O9_id
BQIPXWYNLPYNHW-UHFFFAOYSA-N	BQIPXWYNLPYNHW	CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C	CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C	Metipranolol	['Metipranolol', '22664-55-7', 'OptiPranolol', 'Metipranololum', 'Metipranololum [INN-Latin]', 'VUAB-6453', 'Trimepranol', 'D,l-metipranolol', 'Disorat', 'VUAB6453', '[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate', 'X39AL81KEB', 'BM-01004', 'BM01.004', 'VUAB6453 (SPOFA)', 'Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2,3,6-trimethyl-, 1-acetate', 'CHEBI:6897', 'DTXSID4046078', 'Turoptin', 'NCGC00159498-02', 'BM-01.004', '4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenyl acetate', 'VUFB-6453', 'Acetic acid 4-(2-hydroxy-3-isopropylamino-propoxy)-2,3,6-trimethyl-phenyl ester', 'Phenol, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-2,3,6-trimethyl-, 1-acetate', 'EINECS 245-151-5', 'Metipranolol (USAN/INN)', 'UNII-X39AL81KEB', 'BRN 2152010', 'Metipranolol [USAN:INN:BAN]', '(RS)-4-(2-Hydroxy-3-isopropylaminopropoxy)-2,3,6-trimethylphenyl acetat', '1-(4-Hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-2-propanol 4-acetate', '4-(2-Hydroxy-3-((1-methylethyl)-amino)propoxy)-2,3,6-trimethylphenol 1-acetate', '(+-)-metipranolol', '(+-)-1-(4-Hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-2-propanol 4-acetate', '(+/-)-metipranolol', 'METIPRANOLOL [MI]', 'METIPRANOLOL [INN]', 'METIPRANOLOL [USAN]', '2-Propanol, 1-(4-hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-, 4-acetate', 'CHEMBL1291', 'METIPRANOLOL [VANDF]', 'SCHEMBL24324', 'METIPRANOLOL [MART.]', 'METIPRANOLOL [WHO-DD]', 'GTPL7239', 'DTXCID2026078', 'BQIPXWYNLPYNHW-UHFFFAOYSA-N', 'EX-A4499', 'Tox21_111719', 'AKOS015995599', 'DB01214', 'Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2,3,6-trimethyl-, (+-)-, 1-acetate', 'NCGC00159498-03', 'MS-24496', 'CAS-22664-55-7', 'HY-121567', 'CS-0082752', 'NS00004058', 'C07915', 'D02374', 'EN300-18563025', 'L001291', 'SR-01000883679', 'Q6593346', 'SR-01000883679-1', '1-(2,3,5-trimethyl-4-acetoxyphenoxy)-3-isopropylamino-2-propanol', '4-(2-hydroxy-3-(isopropylamino)propoxy)-2,3,6-trimethylphenyl acetate', '4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate', '[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2, 3, 6-trimethylphenyl] acetate', '(+/-)-1-(4-HYDROXY-2,3,5-TRIMETHYLPHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL 4-ACETATE', 'PHENOL, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-2,3,6-TRIMETHYL-, (+/-)-, 1-ACETATE', '36592-77-5', 'Metipranolol hydrochloride', 'Metipranolol HCl', 'Betamann', 'MetipranololHydrochloride', 'Metipranolol (hydrochloride)', 'FBW237ALKD', 'CHEBI:34845', '4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-2,3,6-trimethyl-phenol, 1-acetate, monohydrochloride', 'UNII-FBW237ALKD', 'Optipranolol (TN)', 'SCHEMBL41879', 'CHEMBL1200947', 'DTXSID80957866', 'METIPRANOLOL HYDROCHLORIDE [MI]', '[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride', 'HY-16316', 'METIPRANOLOL HYDROCHLORIDE [VANDF]', 'MS-25314', 'Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2,3,6-trimethyl-, (+-)-, 1-acetate, hydrochloride', 'METIPRANOLOL HYDROCHLORIDE [WHO-DD]', 'CS-0006289', 'D02081', 'METIPRANOLOL HYDROCHLORIDE [ORANGE BOOK]', 'Q27116294', '(+/-)-1-(4-HYDROXY-2,3,5-TRIMETHYLPHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL 4-ACETATE HYDROCHLORIDE', '1-(2,3,5-TRIMETHYL-4-ACETOXYPHENOXY)-3(ISOPROPYLAMINO)-2-PROPANOL MONOHYDRO CHLORIDE', 'PHENOL, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-2,3,6-TRIMETHYL-, 1-ACETATE, HYDROCHLORIDE', 'PHENOL, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-2,3,6-TRIMETHYL-, 1-ACETATE, HYDROCHLORIDE (1:1)', 'Metipranolol', 'Metipranolol hydrochloride', '36592-77-5']	309.194008	1.18591	positive	mcebio	pluskal_mce_1D1_O9_id
ATEFPOUAMCWAQS-UHFFFAOYSA-N	ATEFPOUAMCWAQS	O=c1ccc2ccc(O)c(O)c2o1	O=c1ccc2ccc(O)c(O)c2o1	daphnetin	['daphnetin', '7,8-Dihydroxycoumarin', '486-35-1', 'Daphnetol', '7,8-Dihydroxy-2H-chromen-2-one', '7,8-Dihydroxy-2H-1-benzopyran-2-one', '7,8-dihydroxychromen-2-one', '2H-1-Benzopyran-2-one, 7,8-dihydroxy-', 'TCMDC-125839', '7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE', 'COUMARIN, 7,8-DIHYDROXY-', 'CHEMBL244948', 'CHEBI:17313', 'XC84571RD2', 'MFCD00016977', 'NSC633563', 'NSC-633563', 'SMR001230713', 'SR-01000075820', 'EINECS 207-632-8', 'NSC 633563', 'BRN 0009372', 'UNII-XC84571RD2', '7,8-Dihydroxycoumarin (Daphnetin)', '7,8-DIHYDROXY-CHROMEN-2-ONE', '1,8-Dihydroxycoumarin', '7,8-dihydroxy-coumarin', 'SpecPlus_000864', 'DAPHNETIN [MI]', 'DAPHNETIN [INCI]', 'Spectrum3_000784', 'Spectrum4_001254', 'Lopac-D-5564', 'Lopac0_000330', 'Oprea1_044324', 'BSPBio_002488', 'KBioGR_001808', '5-18-03-00211 (Beilstein Handbook Reference)', 'MLS002153288', 'MLS006012039', 'DivK1c_006960', 'SCHEMBL128212', '7,8-Dihydroxycoumarin, 90%', 'KBio1_001904', 'KBio3_001708', 'DTXSID00197560', 'ATEFPOUAMCWAQS-UHFFFAOYSA-N', 'HMS3261A21', 'HMS3656G16', 'HY-N0281', 'Tox21_500330', 'BDBM50206006', 'CCG-39736', 'HB0229', 'HSCI1_000053', 's2554', '7,8-Dihydroxy-2H-chromen-2-one #', 'AKOS000277449', 'LP00330', 'PB17055', 'SDCCGSBI-0050318.P003', '7,8-Dihydroxycoumarin, >=97%, powder', 'NCGC00015349-01', 'NCGC00015349-02', 'NCGC00015349-03', 'NCGC00015349-04', 'NCGC00015349-05', 'NCGC00015349-06', 'NCGC00015349-12', 'NCGC00093770-01', 'NCGC00093770-02', 'NCGC00261015-01', 'AS-63138', 'CS-0008778', 'D4001', 'EU-0000106', 'EU-0100330', 'FT-0603132', 'NS00001177', 'SW000346-2', 'C03093', 'D 5564', 'EN300-7424503', 'A827573', 'AE-641/02519040', 'Q-100543', 'SR-01000075820-1', 'SR-01000075820-2', 'BRD-K61269089-001-01-4', 'BRD-K61269089-001-02-2', 'Q27102315', 'InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12', 'BBL036425', 'STL558976', 'DB-051567', 'daphnetin', 'Daphnetin', '486-35-1']	178.026609	0.7508499999999998	negative	mcebio	pluskal_mce_1D1_O9_id
CVASBKDYSQKLSO-UHFFFAOYSA-N	CVASBKDYSQKLSO	Cc1ccc(Sc2ccccc2C2CCNCC2)cc1	Cc1ccc(Sc2ccccc2C2CCNCC2)cc1	TEDATIOXETINE	['TEDATIOXETINE', '508233-95-2', '4-[2-(4-methylphenyl)sulfanylphenyl]piperidine', 'Lu AA24530', 'Tedatioxetine [USAN]', 'Lu-AA24530', '5H681S8O3S', '508233-95-2 (free base)', '4-(2-(p-tolylthio)phenyl)piperidine', 'Tedatioxetine (USAN)', '4-{2-((4-Methylphenyl)sulfanyl)phenyl)piperidine', 'Piperidine, 4-(2-((4-methylphenyl)thio)phenyl)-', 'Piperidine, 4-[2-[(4-methylphenyl)thio]phenyl]-', '4-{2-[(4-Methylphenyl)sulfanyl]phenyl}piperidine', 'Tedatioxetine [USAN:INN]', 'UNII-5H681S8O3S', 'TEDATIOXETINE [INN]', 'SCHEMBL547653', 'TEDATIOXETINE [WHO-DD]', 'CHEMBL2104986', 'LUAA24530', 'CHEBI:177771', 'DTXSID801029350', 'AMY20327', 'MFCD26386342', 'AKOS040754148', 'DB12641', 'SB16713', 'NS00072038', '4-[2-(4-methylphenyl)sulanylphenyl]piperidine', 'D10170', 'F21486', 'Q7693930', '960151-65-9', 'Tedatioxetine (hydrobromide)', 'TEDATIOXETINE HYDROBROMIDE', 'Lu AA24530 (HBr)', 'Tedatioxetine hydrobromide [USAN]', 'UNII-986RNR3CFM', '986RNR3CFM', '4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide', 'Piperidine, 4-(2-((4-methylphenyl)thio)phenyl)-, hydrobromide (1:1)', 'Tedatioxetine hydrobromide (USAN)', '4-(2-((4-Methylphenyl)sulfanyl)phenyl)piperidine hydrobromide', 'SCHEMBL1741722', 'CHEMBL2107377', 'LU AA 24530 HYDROBROMIDE', 'CS-6846', 'MS-25800', 'TEDATIOXETINE HYDROBROMIDE [WHO-DD]', 'HY-101755', 'D10171', '4-(2-(4-tolylsulfanyl)phenyl)-piperidin hydrobromide', 'Q27272091', 'Lu AA24530 (hydrobromide)', 'TEDATIOXETINE', 'Tedatioxetine (hydrobromide)', '960151-65-9']	283.139471	4.287780000000002	positive	mcebio	pluskal_mce_1D1_O9_id
HYPHGMNLWIKEMB-UHFFFAOYSA-N	HYPHGMNLWIKEMB	Cc1c2Nc3ccccc3Sc2nc(N2CCN(C)CC2)n1	Cc1c2Nc3ccccc3Sc2nc(N2CCN(C)CC2)n1	928853-86-5	['928853-86-5', '15-lipoxygenase inhibitor 1', '15-Lipoxygenase Inhibitor I', '4-MMPB', '4-Methyl-2-(4-methylpiperazin-1-yl)-5H-pyrimido[4,5-b][1,4]benzothiazine', '4-Methyl-2-(4-methylpiperazinyl)pyrimido[4,5-b]benzothiazine', 'CHEMBL437540', 'DTXSID90658993', 'HYPHGMNLWIKEMB-UHFFFAOYSA-N', 'BDBM192766', 'AKOS040759526', '15-Lipoxygenase Inhibitor 1(4-MMPB)', 'MS-24593', 'PD020194', 'HY-118480', 'CS-0066087', '4-methyl-2-(4-methylpiperazin-1-yl)pyrimido[4,5-b][1,4]benzothiazine', '928853-86-5', '4-MMPB', '928853-86-5']	313.136117	1.33246	positive	mcebio	pluskal_mce_1D1_O9_id
BYUIKERVKHGIMC-OEMYIYORSA-N	BYUIKERVKHGIMC	Cc1noc(C(C(=O)N2CC(O)CC2C(=O)NC(CC(=O)O)c2ccccc2)C(C)C)c1	Cc1noc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)O)c2ccccc2)C(C)C)c1	VHL Ligand 8	['VHL Ligand 8', 'AKOS040740957', 'MS-27987', 'HY-133045', 'CS-0109952', '(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid', '(S)-3-((2S,4R)-4-Hydroxy-1-((R)-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid', 'VHL Ligand 8', 'VHL Ligand 8', None]	443.205636	1.85249	both	mcebio	pluskal_mce_1D1_O9_id
SVHJCTSSYQPWEV-VSJLXWSYSA-N	SVHJCTSSYQPWEV	CC(=O)Oc1cc2c(CC(OC(=O)c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)C(c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)O2)c(OC(C)=O)c1	CC(=O)Oc1cc2c(C[C@@H](OC(=O)c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)[C@@H](c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)O2)c(OC(C)=O)c1	EGCG Octaacetate	['EGCG Octaacetate', 'AcEGCG', '148707-39-5', 'CHEMBL235389', '[(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate', '5-((((2R,3R)-5,7-Diacetoxy-2-(3,4,5-triacetoxyphenyl)chroman-3-yl)oxy)carbonyl)benzene-1,2,3-triyl triacetate', 'SCHEMBL9885103', 'CHEBI:228867', 'HY-N6263', 'BDBM50091244', 'AKOS037514978', 'AS-82534', 'CS-0032799', '(2R,3R)-2-(3,4,5-Triacetoxyphenyl)3-(3,4,5-triacetoxybenzoyloxy)-5,7-diacetoxy-3,4-dihydro-2H-1-benzopyran', 'EGCG Octaacetate', 'EGCG Octaacetate', '148707-39-5']	794.169429	-0.3350199999999943	positive	mcebio	pluskal_mce_1D1_O9_id
IYODIJVWGPRBGQ-UHFFFAOYSA-N	IYODIJVWGPRBGQ	c1ccc2c(-c3nccs3)c[nH]c2c1	c1ccc2c(-c3nccs3)c[nH]c2c1	Camalexin	"['Camalexin', '135531-86-1', '3-(1,3-thiazol-2-yl)-1H-indole', '2-(1H-indol-3-yl)-1,3-thiazole', '3-(thiazol-2-yl)indole', 'CHEBI:22990', '1H-indole, 3-(2-thiazolyl)-', '(2z)-2-Indol-3-Ylidene-3h-1,3-Thiazole', ""3-thiazol-2'-yl-indole"", '3-(2-Thiazolyl)-1H-indole', '3-(2-thiazolyl)indole', '2-(3-Indolyl)thiazole', '3-thiazol-2-yl-1H-indole', 'SCHEMBL343413', 'CHEMBL239716', 'QY3Z69LA99', '3-(Thiazol-2-yl)-1H-indole', 'Camalexin, >=98% (HPLC)', 'DTXSID901032122', 'BCP33171', 'NSC804228', 'AKOS030257626', 'NSC-804228', 'AS-16652', 'HY-119502', 'CS-0068593', 'C21721', 'E75026', 'Q19903715', '7WB', 'InChI=1/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13', 'Camalexin', 'Camalexin', '135531-86-1']"	200.040819	2.4829600000000003	positive	mcebio	pluskal_mce_1D1_O9_id
UQTPDWDAYHAZNT-AWEZNQCLSA-N	UQTPDWDAYHAZNT	CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1	C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1	ilginatinib	"['ilginatinib', 'NS-018', '1239358-86-1', '56R994WX4L', 'UNII-56R994WX4L', 'CHEMBL4303389', '6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine', ""(S)-N-(1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N'-(pyrazin-2-yl)pyridine-2,6-diamine"", '2,6-Pyridinediamine, N2-((1S)-1-(4-fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-', '(S)-N2-(1-(4-fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine', '(S)-N2-[1-(4-fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine', 'ILGINATINIB [INN]', 'GTPL7839', 'SCHEMBL14954406', 'UQTPDWDAYHAZNT-AWEZNQCLSA-N', 'DTXSID201115696', 'NS018', 'BDBM50595922', 'HY-19631A', 'NS-018NS-018', 'AKOS030526348', 'CS-5358', 'DB12784', 'MS-26478', 'NS00072915', 'F85341', 'A922051', 'Q27088043', '(S)-N2-[1-(4-fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2yl)pyridine-2,6-diamine', '-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine', '1526932-96-6', 'N2-[(1S)-1-(4-Fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine', 'N2-[(1S)-1-(4-Fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-2,6-pyridinediamine', 's59', '1354799-87-3', 'Ilginatinib (maleate)', 'NS-018 maleate', 'Ilginatinib maleate', '8P0KTT2T1Z', 'UNII-8P0KTT2T1Z', ""(S)-N-(1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N'-(pyrazin-2-yl)pyridine-2,6-diamine maleate"", '(Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine', '2,6-Pyridinediamine, N2-((1S)-1-(4-fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-, (2Z)-2-butenedioate (1:1)', 'SCHEMBL14954515', 'NS-018 maleateNS-018 maleate', 'CS-5784', 'HY-19631', 'MS-29388', 'Q27270834', 'NS-018 (maleate)', 'ilginatinib', 'Ilginatinib (maleate)', '1354799-87-3']"	389.176422	2.751340000000001	both	mcebio	pluskal_mce_1D1_O9_id
ACCFLVVUVBJNGT-AWEZNQCLSA-N	ACCFLVVUVBJNGT	COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21	CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21	Samotolisib	['Samotolisib', 'LY3023414', '1386874-06-1', 'LY-3023414', 'GTPL8918', 'Samotolisib [USAN]', 'Samotolisib (USAN)', 'C88817F47Y', '8-[5-(2-hydroxypropan-2-yl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methylimidazo[4,5-c]quinolin-2-one', 'LY 3023414', '(S)-8-(5-(2-hydroxypropan-2-yl)pyridin-3-yl)-1-(2-methoxypropyl)-3-methyl-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', '2H-Imidazo(4,5-C)quinolin-2-one, 1,3-dihydro-8-(5-(1-hydroxy-1-methylethyl)-3-pyridinyl)-1-((2S)-2-methoxypropyl)-3-methyl-', '8-[5-(1-hydroxy-1-methylethyl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methyl-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', '2H-Imidazo[4,5-c]quinolin-2-one, 1,3-dihydro-8-[5-(1-hydroxy-1-methylethyl)-3-pyridinyl]-1-[(2S)-2-methoxypropyl]-3-methyl-', 'UNII-C88817F47Y', 'example 1 [US8440829]', 'SAMOTOLISIB [INN]', 'SAMOTOLISIB [WHO-DD]', 'CHEMBL4297181', 'SCHEMBL10321700', 'ACCFLVVUVBJNGT-AWEZNQCLSA-N', 'BCP16703', 'EX-A2728', 'NSC789968', 'NSC800994', 's8322', 'WHO 10889', 'AKOS030526474', 'AT19320', 'CCG-264765', 'CS-5361', 'DB12167', 'NSC-789968', 'NSC-800994', 'NCGC00485487-01', 'AC-30224', 'HY-12513', 'PI3K/MTOR INHIBITOR LY3023414', 'NS00073419', 'D11501', 'A856859', 'Q27082852', 'Z2327235564', '(S)-8-(5-(2-hydroxypropan-2-yl)pyridin-3-yl)-1-(2-methoxypropyl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one', '8-[5-(2-Hydroxypropan-2-yl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methyl-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', 'A16126', 'LY-3023414;LY 3023414', 'Samotolisib', 'Samotolisib', '1386874-06-1']	406.200491	2.820820000000001	positive	mcebio	pluskal_mce_1D1_O9_id
CJDRUOGAGYHKKD-RQBLFBSQSA-N	CJDRUOGAGYHKKD	CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O	(+)-Ajmaline	['(+)-Ajmaline', '4360-12-7', 'Ajmalan-17,21-diol, (17R,21a)-', 'Ajmalin', 'Ajmaline', 'Cardiorythmine', 'Gilurytmal', 'Ignazin', 'Merabitol', 'NSC 15627', 'Raugalline', 'Rauwolfin', 'Rauwolfine', 'Rhytmaton', 'Ritmos', 'Rytmalin', 'Siddiqui', 'Tachmalin', 'Takycor', 'Ajmaline [JAN]', '1PON08459R', 'Ajmalan-17,21-diol', 'NSC-15627', '(17r,21r)-ajmalan-17,21-diol', '(17R,21alpha)-Ajmalan-17,21-diol', 'AJMALINE [MI]', 'AJMALINE [MART.]', 'AJMALINE [WHO-DD]', 'UNII-1PON08459R', 'EINECS 224-439-4', 'NSC 628054', '(17R,21-alpha)-Ajmalan-17,21-diol', 'AI3-62668', 'Ajmalan-17,21-diol, (17R,21-alpha)-', '(15alpha,17R,21alpha)-Ajmalan-17,21-diol', 'A857897', 'Ajmalan-17,21-diol, (17R,21alpha)-, compound with methanol (1:1)', 'MFCD00135652', 'Cardiorythmine; (+)-Ajmaline', '(+)-Ajmaline', 'Ajmaline', '4360-12-7']	326.199428	1.1191799999999996	positive	mcebio	pluskal_mce_1D1_O10_id
AOCCBINRVIKJHY-UHFFFAOYSA-N	AOCCBINRVIKJHY	CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O	CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O	carmofur	['carmofur', '61422-45-5', 'HCFU', 'Mifurol', '1-Hexylcarbamoyl-5-fluorouracil', '1(2H)-Pyrimidinecarboxamide, 5-fluoro-N-hexyl-3,4-dihydro-2,4-dioxo-', '5-fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamide', 'NSC-758963', '5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide', 'HA82M3RAB2', 'DTXSID2045941', 'Yamaful', '1-(n-hexylcarbamoyl)-5-fluorouracil', 'NCGC00095165-01', 'C11H16FN3O3', 'DTXCID0025941', 'Carmofurum', 'Carmofur [INN:JAN]', 'Carmofurum [INN-Latin]', 'Hexylcarbamoyl fluorouracil', 'SMR000466363', 'Mifurol (TN)', 'CAS-61422-45-5', 'CCRIS 2759', 'Uracil, 5-fluoro-1-hexylcarbamoyl-', 'UNII-HA82M3RAB2', 'BRN 0888898', 'Carmofure', 'Yamafur', 'HCFU; Mifurol', 'Carmofur,(S)', '5-fluoro-1-(n-hexylcarbamoyl)uracil', 'CPD000466363', 'CARMOFUR [INN]', 'CARMOFUR [JAN]', 'CARMOFUR [MI]', 'Spectrum2_000026', 'Spectrum3_001960', 'Carmofur (JP17/INN)', '2,4-Dioxo-5-fluoro-N-hexyl-1,2,3,4-tetrahydro-1-pyrimidinecarboxamide', '2,4-Dioxo-5-fluoro-N-hexyl-3,4-dihydro-1(2H)-pyrimidinecarboxamidme', '5-Fluoro-N-hexyl-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinecarboxamide', 'CARMOFUR [MART.]', 'CARMOFUR [WHO-DD]', '1-Pyrimidinecarboxamide, 1,2,3,4-tetrahydro-2,4-dioxo-5-fluoro-N-hexyl-', 'SCHEMBL8037', 'BSPBio_003560', '5-24-06-00277 (Beilstein Handbook Reference)', 'MLS000759482', 'MLS000759483', 'MLS001423992', 'SPECTRUM1505317', 'SPBio_000091', 'CHEMBL460499', '5-Fluoro-1-hexylcarbamoyluracil', 'CHEBI:31360', 'KBio3_002882', 'AOCCBINRVIKJHY-UHFFFAOYSA-N', 'HMS1922D08', 'HMS2051G12', 'HMS3393G12', 'HMS3654F13', 'HMS3712P11', 'Pharmakon1600-01505317', '5-Fluoro-1-(hexylcarbamoyl)uracil', 'AMY33448', 'BCP21373', 'HY-B0182', 'Tox21_111464', 'BDBM50431275', 'CCG-39700', 'MFCD00866284', 'NSC758963', 's1289', 'Carmofur, >=98% (HPLC), powder', '1(2H)-Pyrimidinecarboxamide, 3,4-dihydro-2,4-dioxo-5-fluoro-N-hexyl-', 'AKOS015906778', 'Tox21_111464_1', 'CS-2064', 'DB09010', 'NC00116', 'NSC 758963', 'NCGC00095165-02', 'NCGC00095165-03', 'NCGC00095165-04', 'NCGC00095165-05', 'NCGC00095165-07', 'NCGC00095165-16', 'NCGC00177991-01', 'AC-12465', 'BC164286', 'BS-17210', 'SBI-0207040.P001', 'C2663', 'FT-0601619', 'NS00068612', 'SW197496-2', 'C75879', 'D01784', 'AB00698319-04', 'AB00698319_06', 'AB00698319_07', 'A833212', 'SR-01000763370', '5-fluoro-N-hexyl-2,4-dioxo-1-pyrimidinecarboxamide', 'Q5043732', 'SR-01000763370-3', 'BRD-K11630072-001-06-6', '5-fluoranyl-N-hexyl-2,4-bis(oxidanylidene)pyrimidine-1-carboxamide', 'DB-053879', 'carmofur', 'Carmofur', '61422-45-5']	257.11757	2.61348	missing	mcebio	pluskal_mce_1D1_O10_id
YWTBGJGMTBHQTM-IBGZPJMESA-N	YWTBGJGMTBHQTM	Cc1c2cc(-c3cc(OCC(N)Cc4c[nH]c5ccccc45)cnc3)ccc2n[nH]1	Cc1c2cc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3)ccc2n[nH]1	A-443654	['A-443654', '552325-16-3', 'A 443654', '(2s)-1-(1h-Indol-3-Yl)-3-{[5-(3-Methyl-1h-Indazol-5-Yl)pyridin-3-Yl]oxy}propan-2-Amine', 'A443654', '(2S)-1-(1H-indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amine', '(S)-1-(1H-Indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan2-amine', '(S)-1-(5-(3-Methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine', 'L20', 'indazole-pyridine, 4', '5-indazolyl pyridine 3', 'Q4UG565ZYH', 'MLS002232275', 'SCHEMBL570604', 'A-4436554', 'CHEMBL379300', 'GTPL8204', 'BDBM15131', 'CHEBI:91351', 'DTXSID20436347', 'EX-A7113', 'AKOS030526845', 'CS-0405', 'DB08073', '5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole', 'NCGC00347278-01', 'NCGC00347278-02', 'HY-10425', 'SMR001307829', 'A-654', 'NS00071420', 'F83982', 'A 443644', 'A-443644', 'Q27074073', 'Z2037280935', '(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-1H-indazol-5-yl)-3-pyridyl]oxy]propan-2-amine', '1H-Indole-3-ethanamine, alpha-[[[5-(3-methyl-1H-indazol-5-yl)-3-pyridinyl]oxy]methyl]-, (alphaS)-', 'a-443654 dihydrochloride', 'A 443654;A443654', '2-(1H-Indol-3-yl)-1-[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxymethyl]ethylamine', '911305-87-8', 'A-443654', 'A-443654', '552325-16-3']	397.19026	2.55473	both	mcebio	pluskal_mce_1D1_O10_id
BSMCAPRUBJMWDF-KRWDZBQOSA-N	BSMCAPRUBJMWDF	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)([C@@H]2CCCCN2)C1	Cobimetinib	['Cobimetinib', '934660-93-2', 'GDC-0973', 'XL518', 'Xl-518', 'GDC 0973', 'RG7420', 'XL 518', 'RG 7420', 'Cobimetinib Butyrate', 'UNII-ER29L26N1X', 'cometinib', 'Cobimetinib [USAN:INN]', 'ER29L26N1X', 'RG-7420', 'CHEMBL2146883', 'CHEBI:90851', 'DTXSID60239435', 'GDC0973', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone', 'Methanone, (3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-((2S)-2-piperidinyl)-1-azetidinyl)-', 'Cobimetinib (GDC-0973, RG7420)', '(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', '(S)-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', '[3,4-Bis(Fluoranyl)-2-[(2-Fluoranyl-4-Iodanyl-Phenyl)amino]phenyl]-[3-Oxidanyl-3-[(2s)-Piperidin-2-Yl]azetidin-1-Yl]methanone', '[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl][3-hydroxy-3-[(2S)-2-piperidinyl]-1-azetidinyl]methanone', '((3,4-DIFLUORO-2-(2-FLUORO-4-IODOANILINO)PHENYL)(3-HYDROXY-3-((2S)-PIPERIDIN-2-YL)AZETIDIN-1-YL)METHANONE', '[3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-phenyl]-((s)-3-hydroxy-3-piperidin-2-yl-azetidin-1-yl)-methanone', 'EUI', 'Cobimetinib [USAN]', 'cobimetinibum', '(3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl)(3-hydroxy-3-((2S)-piperidin-2-yl)azetidin-1-yl)methanone', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone', 'COBIMETINIB [MI]', 'COBIMETINIB [INN]', 'Cobimetinib (USAN/INN)', 'MEK Inhibitor GDC-0973', 'COBIMETINIB [WHO-DD]', 'SCHEMBL189565', 'GTPL7626', 'XL518;RG7420;Cobimetinib', 'DTXCID80161926', 'EX-A673', 'L01XE38', 'BSMCAPRUBJMWDF-KRWDZBQOSA-N', 'GDC0973; XL518; Cobimetinib', 'BDBM50391802', 'MFCD22124461', 'NSC768068', 'NSC781257', 'NSC800075', 's8041', 'AKOS025396263', 'BCP9000716', 'CCG-264727', 'CS-0521', 'DB05239', 'NSC-768068', 'NSC-781257', 'NSC-800075', 'VS-0129', 'XL518 (GDC-0973)', 'NCGC00346455-03', 'NCGC00346455-05', 'HY-13064', 'NS00072860', 'RO-5514041', 'D10405', 'EN300-25921151', 'J-525162', 'Q15708292', '[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone', '{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone', '1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol', '(S)-(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', 'C21H21F3IN3O2', '(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl)(3-hydroxy-3-((S)-piperidin-2-yl)cyclobutyl)methanone', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin', 'GDC-0973; XL518', 'Cobimetinib', 'Cobimetinib', '934660-93-2']	531.06306	2.9651700000000005	both	mcebio	pluskal_mce_1D1_O10_id
PJQLSMYMOKWUJG-UHFFFAOYSA-N	PJQLSMYMOKWUJG	COc1c(O)cc(-c2c(OC)c(=O)c3c(O)c(OC)c(OC)cc3o2)cc1	COc1c(O)cc(-c2c(OC)c(=O)c3c(O)c(OC)c(OC)cc3o2)cc1	Casticin	"['Casticin', 'Vitexicarpin', '479-91-4', ""Quercetagetin 3,6,7,4'-tetramethyl ether"", '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one', ""3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone"", 'UNII-753GT729OU', ""3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone"", 'CHEBI:69355', '753GT729OU', 'DTXSID80197326', '5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one', '4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-', 'CASTICIN (USP-RS)', 'CASTICIN [USP-RS]', '5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one', 'Casticin(Vitexicarpin)', 'Casticine', ""5,3'-dihydroxy-3,6,7,4'-tetramethoxyflavone"", 'Casticin, analytical standard', 'SCHEMBL382354', 'CHEMBL452767', 'DTXCID90119817', 'PJQLSMYMOKWUJG-UHFFFAOYSA-N', ""3,6,7,4'-tetramethylquercetagetin"", 'HY-N0516', 'LMPK12113010', 'MFCD00210481', 's9288', 'AKOS015896773', 'AC-6085', 'CCG-268348', 'NCGC00482751-01', 'LS-14708', 'CS-0009055', 'FT-0688327', '5,12-Dihydroxy-2,6,7,13-tetramethoxyflavone', 'Casticin, primary pharmaceutical reference standard', 'Q-100515', 'Q15228129', 'Casticin, United States Pharmacopeia (USP) Reference Standard', '5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-benzopyran-4-one, 9CI', 'DB-050211', 'Casticin', 'Casticin', '479-91-4']"	374.100168	0.2225899999999996	both	mcebio	pluskal_mce_1D1_O10_id
WVJCRTSTRGRJJT-UHFFFAOYSA-N	WVJCRTSTRGRJJT	O=c1ccoc2c1ccc(O)c2	O=c1ccoc2c1ccc(O)c2	59887-89-7	['59887-89-7', '7-hydroxy-4H-chromen-4-one', '7-Hydroxy-4-benzopyrone', '7-hydroxychromen-4-one', '7-Hydroxy-4-chromone', '7-Hydroxychromone', 'CHEMBL58827', '7-Hydroxy-4-chromone, 97%', 'MFCD00209371', '7-Hydroxybenzopyran-4-one', '7-Hydroxy-4H-1-benzopyran-4-one', 'EINECS 261-973-7', '7-hydroxybenzopyran-4one', '7-Hydroxy-chromen-4-one', '7-hydroxy-4H-4-chromenone', 'SCHEMBL546240', '7-hydroxy-4(4H)-benzopyranone', 'DTXSID40208604', 'CHEBI:192676', 'WVJCRTSTRGRJJT-UHFFFAOYSA-N', 'HY-N6596', 'BDBM50077313', 's5548', 'AKOS022636327', 'CCG-266292', 'SB22724', 'AS-34963', 'PD078619', 'SY233998', 'CS-0034320', 'FT-0732791', 'NS00034264', 'A832527', 'AN-829/40236618', 'F6170-0105', '7-Hydroxy-4H-1-benzopyran-4-one, 7-Hydroxybenzopyran-4-one', 'DA-04534', '59887-89-7', '7-Hydroxy-4H-chromen-4-one', '59887-89-7']	162.031694	1.5076599999999996	both	mcebio	pluskal_mce_1D1_O10_id
XMAYWYJOQHXEEK-OZXSUGGESA-N	XMAYWYJOQHXEEK	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	ketoconazole	['ketoconazole', '(+)-Ketoconazole', '65277-42-1', 'Xolegel', '142128-59-4', '(2R,4S)-ketoconazole', 'Kuric', 'CPD000058460', 'CHEMBL75', 'MFCD00058579', 'SMR000058460', 'MLS000069784', 'MLS001146934', '1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', 'DTXSID7029879', 'CHEBI:48336', '1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone', 'R-41400', '1-(4-(4-(((2R,4S)-2-((1H-IMIDAZOL-1-YL)METHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)ETHANONE', 'rac-trans-Ketoconazole', 'KTZ', 'SR-01000075626', 'SR-01000597381', 'DTXCID301437106', 'Ketoconazole (k)', '(+)-Ketoconazol', 'Ketoconazole,(S)', 'NCGC00016907-01', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'Prestwick_744', 'CAS-65277-42-1', 'Tocris-1103', 'Opera_ID_397', 'Prestwick0_000389', 'Prestwick1_000389', 'Prestwick2_000389', 'Prestwick3_000389', 'UPCMLD-DP138', 'SCHEMBL8407', 'Lopac0_000666', 'BSPBio_000577', 'Ethanone, 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-', 'MLS000758224', 'MLS001423987', 'MLS002207053', 'MLS002222255', 'BIDD:GT0696', 'US9150527, Ketoconazole', 'SPBio_002498', 'AMY917', 'BDBM8610', 'BPBio1_000635', 'UPCMLD-DP138:001', 'BDBM60666', 'HY-B0105A', 'Ketoconazole, >=98% (HPLC)', 'DTXSID901316748', 'HMS1569M19', 'HMS2051A19', 'HMS2089N05', 'HMS2096M19', 'HMS2234H17', 'HMS3262E13', 'HMS3414J19', 'HMS3678J17', 'HMS3713M19', 'BCP28528', 'Piperazine, (+/-)-1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel-', 'Ketoconazole 2.0 mg/ml in Methanol', 'Tox21_110676', 'Tox21_300267', 'Tox21_500666', 'EI-107', 's1353', 'AKOS007930650', 'CCG-100815', 'CS-1846', 'KS-1205', 'LP00666', 'NC00065', 'SDCCGSBI-0050645.P002', 'MRF-0000100', '24F2-1,25(OH)D3', 'NCGC00025000-01', 'NCGC00025000-02', 'NCGC00025000-03', 'NCGC00025000-04', 'NCGC00025000-05', 'NCGC00025000-06', 'NCGC00025000-07', 'NCGC00025000-08', 'NCGC00025000-09', 'NCGC00025000-10', 'NCGC00025000-14', 'NCGC00025000-16', 'NCGC00025000-28', 'NCGC00253967-01', 'NCGC00261351-01', '( inverted exclamation markA)-Ketoconazol', '(+/-)-cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine', 'AC-15957', 'cis-1-Acetyl-4-[4-[[2-(2,4-', '3-dioxolan-4-yl)-methoxy]phenyl)piperazine', 'Ketoconazole 100 microg/mL in Acetonitrile', 'EU-0100666', 'K0045', 'NS00010890', 'SW196888-4', 'EN300-71972', 'BIM-0050645.0001', 'F84985', 'K 1003', 'M02048', 'Ketoconazole, Antibiotic for Culture Media Use Only', 'Q-201267', 'SR-01000075626-1', 'SR-01000075626-4', 'SR-01000597381-1', 'SR-01000597381-6', 'BRD-K29113274-001-03-6', 'BRD-K29113274-001-11-9', 'BRD-K29113274-001-21-8', 'Q27121163', '(+)-R 41400', 'Ketoconazole, British Pharmacopoeia (BP) Reference Standard', 'Ketoconazole, European Pharmacopoeia (EP) Reference Standard', 'Ketoconazole, United States Pharmacopeia (USP) Reference Standard', 'dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-piperazine', 'Ketoconazole, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-cis-1-Acetyl-4-(4-[(2-[2,4-dichlorophenyl]-2-[1H-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl)-methoxy]phenyl)piperazine', '(2R,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', '1-(4-(4-(((2R,4S)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethan-1-one', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl] methoxy]phenyl]piperazine', 'KZ', 'Piperazine, (+)-1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-', 'Ketocanazole', 'R 41,400', '(+)-Ketoconazol; (+)-R 41400', 'ketoconazole', '(+)-Ketoconazole', '142128-59-4']	530.148761	3.3080700000000025	positive	mcebio	pluskal_mce_1D1_O10_id
WQGWDDDVZFFDIG-UHFFFAOYSA-N	WQGWDDDVZFFDIG	Oc1cccc(O)c1O	Oc1cccc(O)c1O	pyrogallol	"['pyrogallol', 'benzene-1,2,3-triol', '87-66-1', '1,2,3-trihydroxybenzene', 'pyrogallic acid', '1,2,3-benzenetriol', 'fourrine PG', 'Fouramine Brown AP', 'fourrine 85', 'Pyro', 'Piral', 'C.I. Oxidation Base 32', 'fouramine base ap', 'C.I. 76515', '1,2,3-Trihydroxybenzen', 'CI Oxidation Base 32', 'Benzene, 1,2,3-trihydroxy-', 'NSC 5035', '2,3-Dihydroxyphenol', 'CCRIS 1940', 'HSDB 794', 'NSC-5035', 'EINECS 201-762-9', 'UNII-01Y4A2QXY0', 'BRN 0907431', '01Y4A2QXY0', 'CI 76515', 'DTXSID6025983', 'CHEBI:16164', 'AI3-00709', '1,2,3-Trihydroxybenzen [Czech]', '1,2,3-TRIHYDROXY-BENZENE', 'benzene-1,2-3-triol', 'CHEMBL307145', 'DTXCID905983', '4-06-00-07327 (Beilstein Handbook Reference)', 'Benzene-1,2,3-triol (Pyrogallol)', 'MFCD00002192', 'NCGC00091507-01', 'PYROGALLOL (MART.)', 'PYROGALLOL [MART.]', '1,2,3-Trihydroxybenzen (CZECH)', 'acid, Pyrogallic', 'CAS-87-66-1', 'Pyrogallol [NF]', 'PYG', 'PYROGALLOL, ACS', 'Pyrogallic', 'Pyrogallol;', 'trihydroxybenzene', '1,3-Benzenetriol', 'Pyrogallol, 98%', 'PYROP', 'Pyrogallol ACS grade', '1,3-Trihydroxybenzen', 'Pyrogallic Acid,(S)', '1,3-Trihydroxybenzene', 'PYROGALLOL [MI]', 'Pyrogallol, ACS reagent', 'PYROGALLOL [HSDB]', 'PYROGALLOL [INCI]', 'Benzene,2,3-trihydroxy-', 'WLN: QR BQ CQ', 'PYROGALLOL [VANDF]', 'SCHEMBL3532', 'PYROGALLOL [WHO-DD]', 'C.I.  Oxidation Base 32', 'MLS001066376', 'Pyrogallol, analytical standard', '1,2,3-Trihydroxybenzene, XIV', 'Pyrogallol, >=98% (HPLC)', 'Pyrogallol, p.a., ACS reagent', 'NSC5035', 'BCP15871', 'HY-N1579', 'Pyrogallol, ACS reagent, >=99%', 'STR08708', 'Tox21_111143', 'Tox21_202373', 'BDBM50031472', 'Pyrogallol, Vetec(TM) reagent grade', 's3885', 'AKOS000120163', 'AM10660', 'CCG-266100', 'CS-W019928', '1,2,3-Benzenetriol (ACD/Name 4.0)', 'NCGC00091507-02', 'NCGC00091507-03', 'NCGC00259922-01', 'Pyrogallol, purum, >=98.0% (HPLC)', 'AC-11384', 'BP-12538', 'GMN', 'Pyrogallol, SAJ first grade, >=98.0%', 'SMR000471842', 'Pyrogallol, JIS special grade, >=99.0%', 'FT-0606230', 'NS00014915', 'P0570', 'EN300-18055', 'A15863', 'C01108', 'AB-131/40221933', 'Q388692', 'W-104009', 'Z57127553', '2,3-Dihydroxyphenol; Benzene-1,2,3-triol; NSC 5035', 'F0001-2163', 'InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9', '30813-84-4', 'Benzenetriol', '35296-77-6', '1, 2, 3-Benzenetriol', 'Pyrogallol-[d6]', '1216684-97-7', 'BBL011607', 'STL163335', '2,2\',2""-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]', 'DA-40956', 'pyrogallol', 'Pyrogallol', '87-66-1']"	126.031694	-0.58383	missing	mcebio	pluskal_mce_1D1_O10_id
DSLPMJSGSBLWRE-UHFFFAOYSA-N	DSLPMJSGSBLWRE	NS(=O)(=O)Oc1cc2c(cc1)c1c(CCCCC1)c(=O)o2	NS(=O)(=O)Oc1cc2c(cc1)c1c(CCCCC1)c(=O)o2	Irosustat	['Irosustat', '288628-05-7', 'STX64', '667-Coumate', '667 coumate', 'BN83495', 'STX-64', 'STX 64', '6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-yl sulfamate', 'BN-83495', 'BN 83495', '6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRAN-3-O-SULFAMATE', 'CHEMBL286738', 'STX64;BN83495;667-Coumate', 'Sulfamic acid, 6,7,8,9,10,11-hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl ester', '366037O6O7', '6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-yl sulfamate.', '6-Oxo-6,7,8,9,10,11-hexahydrocyclohepta[c][1]benzopyran-3-yl sulfamate', 'Sulfamic acid, 6,7,8,9,10,11-hexahydro-6-oxobenzo(b)cyclohepta(d)pyran-3-yl ester', 'STX64 compound', 'Irosustat [USAN]', 'Irosustat [USAN:INN]', '1ttm', 'IrosustatSTX64', 'UNII-366037O6O7', '(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl) sulfamate', 'IROSUSTAT [INN]', 'Irosustat (STX-64)', 'Irosustat (USAN/INN)', '667COUMATE', 'IROSUSTAT [WHO-DD]', 'SCHEMBL1275983', 'BDBM13058', 'DTXSID50183059', 'BCP29882', 'Irosustat (STX64, BN83495)', 's6558', '6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta-(c)(1)benzopyran-3-O-sulfamate', 'AKOS032954035', 'AT25524', 'DB02292', 'SB17271', 'STX64, >=98% (HPLC)', 'BS-52172', 'HY-14586', 'CS-0003463', 'NS00068646', 'D09915', 'J-017303', 'Q27093313', '6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-ylsulfamate', '(6-oxo-8, 9, 10, 11-tetrahydro-7H-cyclohepta[c]chromen-3-yl) sulfamate', '{9-oxo-8-oxatricyclo[8.5.0.0^{2,7}]pentadeca-1(10),2(7),3,5-tetraen-5-yl} sulfamate', '7-(Aminosulfonyloxy)-3,4-pentanocoumarin', 'STX64; BN83495; 667-Coumate', 'Irosustat', 'Irosustat', '288628-05-7']	309.067094	1.5438400000000003	missing	mcebio	pluskal_mce_1D1_O10_id
YKPUWZUDDOIDPM-SOFGYWHQSA-N	YKPUWZUDDOIDPM	COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1	COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1	Capsaicin	"['Capsaicin', '404-86-4', '(E)-Capsaicin', 'Zostrix', 'Qutenza', 'CAPSAICINE', 'Styptysat', 'Axsain', 'trans-Capsaicin', 'Isodecenoic acid vanillylamide', 'Ausanil', 'E-CAPSAICIN', 'Mioton', 'NGX-4010', 'trans-8-Methyl-N-vanillyl-6-nonenamide', 'FEMA No. 3404', 'Dolenon', 'Ovocap', '(E)-8-Methyl-N-vanillyl-6-nonenamide', 'Capzasin-hp', 'Caswell No. 158', 'Togarashi orenji', 'ALGRX 4975', 'C18H27NO3', 'Ratden pe 40', 'NCI-C56564', 'NSC 56353', 'Capsaicinoid', 'CCRIS 1588', 'CHEBI:3374', 'HSDB 954', 'Transacin', '7553-53-9', '8-Methyl-N-vanillyl-trans-6-nonenamide', '(e)-n-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'Zostrix HP', 'NGX-1998', 'EINECS 206-969-8', 'UNII-S07O44R1ZM', 'MFCD00017259', 'NSC-56353', 'trans-Capsaicin-d3', '(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'EPA Pesticide Chemical Code 070701', 'N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-trans-6-enamide', 'BRN 2816484', 'S07O44R1ZM', 'DTXSID9020241', 'Capsaicin (JAN/USP)', '6-Nonenamide, 8-methyl-N-vanillyl-, (E)-', 'NSC56353', 'ZOSTRIX (TN)', '1217899-52-9', 'Cntx-4975', '(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6E)-', 'DTXCID30241', 'ALGRX-4975', 'CHEMBL294199', '6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (E)-', 'Capsaicin [in oleoresin of capsicum]', 'N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'NCGC00017337-02', 'Capsaicin (USP:INN)', 'Capsaicin [USP:INN]', '8-Methyl-N-Vanillyl-6-Nonenamide', '8-Methyl-N-vanillyl-(trans)-6-nonenamide', '(E)-N-((4-Hydroxy-3-methoxyphenyl)-methyl)-8-methyl-6-nonenamide', '(E)-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide', '6-Nonenamide, (E)-N-((4-hydroxy-3-methoxy-phenyl)methyl)-8-methyl', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (E)-', 'CAPSAICIN (MART.)', 'CAPSAICIN [MART.]', '(E)-N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-8-METHYL-6-NONENAMIDE', 'CAPSAICIN (USP-RS)', 'CAPSAICIN [USP-RS]', 'Capsaicin [USAN]', 'CAPSAICIN (USP MONOGRAPH)', 'CAPSAICIN [USP MONOGRAPH]', 'Capsicine', 'Vanilloid', 'Zacin', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-', 'Capsaicin Patch', 'Capsaicin (in oleoresin of capsicum)', '(6E)-N-{[4-hydroxy-3-(methyloxy)phenyl]methyl}-8-methylnon-6-enamide', '6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (6E)-', 'NGX 4010', 'SR-05000001861', 'capsaicinum', 'neurotoxic', 'Capsaicina', 'Isodecenoate', 'Zucapsaicin;Civamide;cis-Capsaicin', 'Capsacin', 'Capsimide', 'N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide', 'Neuriterx', 'Neuritrx', 'Adlea', 'Awaye', '8-Methyl-N-vanillyl-6-nonenamide, (E)-', 'BioMega', 'TNP00277', 'Ageranium Patch', 'Capsaicin Cream', 'Capsaicin Heat', 'Castiva Warming', 'Guardania Pain', 'Medicated Heat', 'Rugby Capsaicin', '(E)-N-[(4-Hydroxy-3-methoxyphenyl)-methyl]-8-methyl-6-nonenamide', 'Satogesic Hot', 'MediRelief Hot', 'SprayPain Away', 'epsilon-capsaicin', 'Pure Relief', 'CVS Capsaicin', 'Painazin CP', 'Bio-Sorb', 'capsacin(E)', 'Capsaicin Extract', 'NobleAid CapsAid', 'Qutenza;Vanilloid', 'Melt Pain Away', 'Red Hot', 'PainBloc24', 'Capsaicin,(S)', 'Nufabrx Back Wrap', 'Nufabrx Neck Wrap', 'Gellert Joint Care', 'Nufabrx Arm Sleeve', '4DY', 'CAS-404-86-4', 'Omega 3', 'Prestwick_204', 'CVS Roll-On', 'Nufabrx Calf Sleeve', 'Nufabrx Knee Sleeve', 'Capsaicin (Natural)', 'Capsaicin 0.15', 'Capsaisin 0.1%', 'depletes Substance P', 'LivReliefPain Relief', 'CAPSAISIN', 'CAPZIX', 'Nufabrx Ankle Sleeve', 'Nufabrx Wrist Sleeve', 'REZIL', 'FlexxSonicPain Relief', 'Hot SpotPoint Relief', 'Capsaicin 0.05%', 'Capsaicin 0.15%', 'Capsaicin 0.25%', 'Capsaicin Pain Relief', 'Rugby Capsaicin Cream', 'capsaicin 0.075%', 'LEADER CAPSAICIN', 'MEIJER CAPSAICIN', 'A2A ARTHRITIS', 'Coralite Medicated Heat', 'HOT PAIN RELIEF', 'RETADOLORPain Relief', 'Sure Relief SR Relief', 'Sure Result SR Relief', 'Walgreens Capsaicin Hot', 'starbld0019180', 'Campo pharma Muscle hot', 'CAPSAICIN [INN]', 'CAPSAICIN [JAN]', 'Capsaicin 0.1 Percent', 'CAPSAICIN [MI]', 'isoamyl4-methoxycinnamate', '6-Nonenamide, (E)-', 'Capsaicin(E/Z-Mixture)', 'EQUI-BLOCKORIGINAL', 'CAPSAICIN [HSDB]', 'CAPSAICIN [INCI]', 'Nufabrx Lower Leg Sleeve', 'Prestwick2_000879', 'Prestwick3_000879', 'Spectrum5_000538', 'Zostrix Original Strength', 'CAPSAICIN [VANDF]', 'CAPSAICIN, NATURAL', 'CapsaicinTopical Analgesic', 'QC Arthritis Pain Relief', 'SCREAMIN HOT TOAST', 'Wellness Products VictoRx', 'CapsaicinExternal Analgesic', 'Medicated Compression Sock', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide, (E)-', 'Nufabrx Foot/Ankle Sleeve', 'Nufabrx Hand/Wrist Sleeve', 'Wellness Products J-FLEX', 'CVS Medicated Heat 1 ct', 'SINSINPAS HOT LARGE', '2-Count HEAT PATCHES', 'UPCMLD-DP092', 'Capsaicin 0.075 Percent', 'EQUI-BLOCKDT FORMULA', 'CAPSAICIN [WHO-DD]', 'SCHEMBL8085', 'SCHEMBL8086', 'CANNAVERA PAIN RELIEF', 'CAPSAICIN HOT PATCHES', 'EARTHS CARE ARTHRITIS', 'MR3H3', 'Revlex Arthritis Pain Relief', 'Solstice Capsaicin Patch Hot', 'BSPBio_000957', 'BSPBio_001548', 'BSPBio_002917', 'CAPSAICIN [EMA EPAR]', 'CareALL Arthritis and Muscle', 'RITE AID CAPSICUM HOT', 'MLS002154049', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide', 'ASTRAPHARM CHILLI BRAND', 'Capsaicin from Capsicum annuum', 'Capsaicin, analytical standard', 'SPECTRUM1501128', 'WellPatch Warming Pain Relief', 'BRONSON SOOTHE Pain Relief', 'FYZICAL SPORTS Pain Relief', 'Nufabrx Medicine Infused Socks', 'Rugby Arthritis Pain Relieving', 'Nufabrx Lower Leg Sleeve M/L', 'BPBio1_001053', 'Equate Capsaicin Pain Relieving', 'GTPL2486', 'HURT BLOCKER PROPain Relief', 'MEGxp0_001448', 'CAPSAICIN [ORANGE BOOK]', 'Nufabrx Lower Leg Sleeve XS/S', 'Good Neighbor Pharmacy Capsaicin', 'Methyl-N-vanillyl-6-noneneamide', 'UPCMLD-DP092:001', 'UPCMLD-DP092:002', 'BDBM20461', 'BDBM86537', 'Better Nature Pain Relief BalmX', 'CHEBI:94524', 'Fast Arthritis AidPain Relieving', 'HMS501B16', 'Rugby CapsaicinExternal Analgesic', 'Sherman and Clark Pain Relieving', 'Family Care Arthritis Pain Relief', 'Nufabrx Lower Leg Sleeve XL/XXL', 'Capsaicin 0.025% Topical Patch', 'Capzasin HP Arthritis Pain Relief', 'HMS1361N10', 'HMS1570P19', 'HMS1791N10', 'HMS1921H11', 'HMS1989N10', 'HMS2089N11', 'HMS2092D21', 'HMS2097P19', 'HMS2230O23', 'HMS3402N10', 'HMS3414F11', 'HMS3649N15', 'HMS3678F11', 'Penetrex(r) Arthritis Pain Relief', 'Pharmakon1600-01501128', 'Pure ReliefPenetrating Pain Relief', 'Capsaicin HP Arthritis Pain Relief', 'Frankie Avalons Zero Pain Roll On', 'Leader Capsaicin Pain Relief Cream', '8-Methyl-N-vanillyl-6E-nonenamide', 'AMY25669', 'beeRX Muscle and Joint Pain Relief', 'CVS Capsaicin arthritis pain relief', 'DCH Arthritis Pain Relief Roll-On', 'NGX-3781', 'NGX-7325', 'NSC_2548', 'Miracle Plus OvernightPain Relieving', 'Tox21_110817', 'Tox21_200315', 'CCG-39657', 'CCG-39908', 'EI-125', 'HB1179', 'HY-10448A', 'LMFA08020085', 'NSC757844', 's1990', 'Toplast Hot Capsaicin 0.025percent', 'Nufabrx Medicine Infused Ankle Sleeve', '(E)8-methyl-N-vanillyl-6-Nonenamide', 'AKOS007930159', 'AVON HeXashield Arthritis Pain Relief', 'Zostrix High Potency Foot Pain Relief', '(6E)-N-', 'CS-1518', 'DB06774', 'FYZICAL SPORTS Pain Relief 2 MILD', 'KS-5181', 'NSC-757844', 'SDCCGMLS-0066678.P001', 'TQ-1018', 'Capsaicin 10 microg/mL in Acetonitrile', 'Capsaicin, >=95%, from Capsicum sp.', 'Dr. Harveys Herbal Motion Pain Formula', 'IDI1_000354', 'IDI1_034018', 'SMP2_000337', 'NCGC00017337-03', 'NCGC00017337-04', 'NCGC00017337-05', 'NCGC00017337-06', 'NCGC00017337-07', 'NCGC00017337-08', 'NCGC00017337-09', 'NCGC00017337-10', 'NCGC00017337-11', 'NCGC00017337-12', 'NCGC00017337-13', 'NCGC00017337-17', 'NCGC00017337-18', 'NCGC00090853-01', 'NCGC00090853-02', 'NCGC00090853-03', 'NCGC00090853-04', 'NCGC00090853-06', 'NCGC00090853-07', 'NCGC00090853-08', 'NCGC00090853-09', 'NCGC00090853-10', 'NCGC00090853-11', 'NCGC00090853-12', 'NCGC00257869-01', 'USEPA/OPP Pesticide Code:  070701', 'AC-10114', 'CAPSAICIN HEAT PATCHES PAIN RELIEF', 'CAS_404-86-4', 'HY-10448', 'LS-14673', 'SMR000718774', 'CAPSAICIN (CONSTITUENT OF CAPSICUM)', 'SBI-0052593.P002', 'Dusel Warm Arthritis Dead Sea Salt Therapy', 'CS-0181240', 'Good Neighbor Capsaicin Heat Patch for Back', 'M1149', 'NS00004284', '(E)-8-Methyl-N-vanillyl-6-nonenamide(8cl)', 'C-1700', 'C06866', 'D00250', 'Rugby Arthritis Pain RelievingTopical Analgesic', 'AB00053098-11', 'AB00053098_12', 'ASTRAPHARM CHILLI BRAND EXTERNAL MEDICATED', 'Capsaicin, from Capsicum sp., >=50% (HPLC)', 'EN300-7544118', '826 - Capsaicin and heat units in chilli powder', 'CAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC]', 'CAPSAICIN HEAT PATCHES BACK AND LARGE AREAS', 'Q273169', 'AVON HeXashield Arthritis Pain ReliefCream Capsaisin', 'Hempvana Ultra Strength Pain Relief Cream-Deep Heat', 'SR-05000001861-1', 'SR-05000001861-4', 'SR-05000001861-5', 'SR-05000001861-6', 'SR-05000001861-9', 'Walgreens Arthritis Pain Relief Capsaicin Analgesic', 'BRD-K37056290-001-01-1', 'BRD-K50590187-001-06-6', 'Capsaicin, certified reference material, TraceCERT(R)', ""Flavor and Extract Manufacturers' Association No. 3404"", 'Capsaicin, European Pharmacopoeia (EP) Reference Standard', '(6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenamide #', 'Capsaicin, United States Pharmacopeia (USP) Reference Standard', 'Capsaicin; 8-Methyl-N-vanillyl-trans-6-nonenamide; NGX-4010', 'N-[(4-hydroxy-3-methoxyphenyl)methyl]-6E-8-methyl-nonenamide', 'N-(4-HYDROXY-3-METHOXYBENZYL)-8-METHYL-6-NONENAMIDE [FHFI]', 'trans-N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide', '6-nonenamide,n-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-,(6e)-', 'Capsaicin, Pharmaceutical Secondary Standard; Certified Reference Material', '(Z)-Capsaicin', 'CAPSAICINOIDS', 'Citrus Aurantium 30%', 'CITRUS AURANTIUM PE', 'BBL027836', 'STL372889', 'Capsaicin (8-Methyl-N-vanillyl-6-nonenamide)', 'N-(3-Methoxy-4-hydroxybenzyl)-8-methyl-6-nonenamide', 'Capsaicin', 'Capsaicin', '404-86-4']"	305.199094	2.8100700000000005	positive	mcebio	pluskal_mce_1D1_O10_id
QGFORSXNKQLDNO-UHFFFAOYSA-N	QGFORSXNKQLDNO	O=C(O)CSCC(=O)NC1CCSC1=O	O=C(O)CSCC(=O)NC1CCSC1=O	Erdosteine	['Erdosteine', '84611-23-4', 'RV 144', '105426-14-0', 'Erdosteine [INN]', 'RV-144', 'Mucotec', '2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetic acid', '2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid', '2-((2-Oxo-2-((2-oxotetrahydrothiophen-3-yl)amino)ethyl)thio)acetic acid', 'DTXSID8048735', '76J0853EKA', 'Erdosteine (INN)', 'KW-9144', 'NCGC00185774-01', 'Acetic acid, [[2-oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]-', 'Erdosteinum [Latin]', 'DTXCID5028661', 'Dithiosteine', 'Erdosteinum', 'Vectrine', 'Edirel', 'Acetic acid, ((2-oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl)thio)-', 'CAS-84611-23-4', 'SECRESOLV', 'Erdosteine [INN:BAN]', 'PV 144', 'Erdostiene', 'Erdotin', 'UNII-76J0853EKA', '2-(2-oxo-2-(2-oxotetrahydrothiophen-3-ylamino)ethylthio)acetic acid', 'Erdosteine,(S)', 'Erdosteine;[[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic acid; Dithiosteine; Erdostin; RV 144; Secresolv', 'Mucotec (TN)', 'ERDOSTEINE [MI]', 'DL-S-(2-(N-3-(2-Oxotetrahydrotheinyl)acetamido))thioglycolic acid', '((2-Oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl)thio)acetic acid', '(+-)-((((Tetrahydro-2-oxo-3-thienyl)carbamoyl)methyl)thio)acetic acid', 'Acide ((2-oxo-3-tetrahydrothienylcarbamoyl)-methylthio)acetique [French]', 'ERDOSTEINE [MART.]', 'ERDOSTEINE [WHO-DD]', 'SCHEMBL21721', 'MLS006010056', 'CHEMBL1697744', 'Erdosteine, >=98% (HPLC)', 'CHEBI:135014', 'HMS3264C11', 'HMS3655I14', 'RV144', 'Acide ((2-oxo-3-tetrahydrothienylcarbamoyl)-methylthio)acetique', 'HY-B0289', 'Tox21_113176', 'MFCD00867664', 's1825', '({2-Oxo-2-[(2-oxotetrahydro-3-thienyl)amino]ethyl}sulfanyl)acetic acid', 'AKOS015888361', 'Tox21_113176_1', 'AC-5278', 'CCG-213836', 'DB05057', 'KS-1352', 'NCGC00185774-02', 'NCGC00185774-09', 'SMR002529560', 'E1026', 'FT-0625684', 'FT-0630929', 'NS00006917', 'SW220302-1', 'D07383', 'T72990', 'AB01274804-01', 'AB01274804_02', 'AB01274804_03', 'EN300-7361949', 'A840878', 'SR-01000944253', 'Q3731252', 'SR-01000944253-1', 'N-(Tetrahydro-2-oxo-3-thienyl)-3-thiapentanedioic Acid Monoamide', '(+/-)-((((TETRAHYDRO-2-OXO-3-THIENYL)CARBAMOYL)METHYL)THIO)ACETIC ACID', '2-[2-oxo-2-[(2-oxotetrahydrothiophen-3-yl)amino]ethyl]sulfanylacetic acid;Erdosteine', 'Erdosteine; [[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic acid', 'STL452949', '({2-oxo-2-[(2-oxotetrahydrothiophen-3-yl)amino]ethyl}sulfanyl)acetic acid', 'Erdosteine', 'Erdosteine', '84611-23-4']	249.01295	-0.0474999999999998	both	mcebio	pluskal_mce_1D1_O11_id
YJYPHIXNFHFHND-UHFFFAOYSA-N	YJYPHIXNFHFHND	COc1cc2c(CCNC(C)=O)cccc2cc1	COc1cc2c(CCNC(C)=O)cccc2cc1	Agomelatine	['Agomelatine', '138112-76-2', 'Thymanax', 'Valdoxan', 'N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide', 'S20098', 'S-20098', 'Agomelatine [INN]', 'AGO-178', 'S 20098', 'Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]-', 'N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide', 'N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide', 'MFCD00916659', 'N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide', 'CHEMBL10878', 'DTXSID3057642', '137R1N49AD', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide', 'Agomelatine (INN)', 'NCGC00253646-01', 'Melitor', 'N-[2-(7-methoxy-1-naphthyl)ethyl]acetamide', 'AGO 178', 'Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide', 'Valdoxan (TN)', 'AGO178', 'N-[2-(7-Methoxynaphth-1-Yl)Ethyl]Acetamide', 'SR-01000944938', 'Agomelatine [INN:BAN]', 'AGO178C', 'UNII-137R1N49AD', 'AWY', 'Agomelatine- Bio-X', 'AGOMELATINE [MI]', 'AGOMELATINE [MART.]', 'AGOMELATINE [WHO-DD]', 'GTPL198', 'MLS006011913', 'SCHEMBL114476', 'AGOMELATINE [EMA EPAR]', 'DTXCID4031431', 'Agomelatine, >=98% (HPLC)', 'CHEBI:134990', 'BCPP000421', 'HMS3604N09', 'HMS3648G18', 'HMS3654B07', 'HMS3884A07', 'BCP02084', 'Tox21_113772', 'BDBM50035179', 'PDSP1_001305', 'PDSP1_001784', 'PDSP2_001289', 'PDSP2_001767', 's1243', 'AKOS005145681', 'AC-3395', 'BCP9000250', 'CCG-221950', 'CS-0740', 'DB06594', 'KS-1247', 'SB19508', 'NCGC00253646-10', 'BA167079', 'HY-17038', 'SMR002530056', 'SY053050', 'AM20090763', 'CAS-138112-76-2', 'FT-0657383', 'NS00007664', 'SW219177-1', 'A19445', 'D02578', 'AB01274769-01', 'AB01274769_02', 'EN300-7405421', 'L000528', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide', 'Q395229', 'Q-102507', 'SR-01000944938-1', 'SR-01000944938-3', 'F0001-2383', '(4-Chlorophenyl)-[(9H-fluoren-9-ylmethoxycarbonylamino)]-aceticacid', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide(Agomelatine)', 'Agomelatine hydrochloride', 'Agomelatine (hydrochloride)', '1176316-99-6', 'Agomelatine HCl', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;hydrochloride', 'S-20098 hydrochloride', 'SCHEMBL1289524', 'BXB31699', 'HY-17038A', 'AKOS030526287', 'CS-1779', 'MS-23970', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide hydrochloride', 'Agomelatine-[d4]', 'BBL029084', 'STL237728', 'Agomelatine', 'Agomelatine (hydrochloride)', '1176316-99-6']	243.125929	1.58146	positive	mcebio	pluskal_mce_1D1_O11_id
XYYAFLHHHZVPRN-GXTWGEPZSA-N	XYYAFLHHHZVPRN	CC1=C2C(=O)OC(c3cocc3)C2(C)CCC1	CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CCC1	Fraxinellone	['Fraxinellone', '28808-62-0', '(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one', 'NSC638730', '(3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one', 'Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-', '(3R,3aS)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one', '1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-', '1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-', '2HP328XN7C', 'CHEMBL257170', 'SCHEMBL17503653', 'DTXSID30951450', 'Fraxinellone, >=98% (HPLC)', 'CHEBI:181043', 'HMS3886L16', 'HY-N0242', 'MFCD11101451', 's9100', 'AKOS021768192', 'CCG-266803', 'NSC-638730', 'NCGC00385492-01', 'NCGC00385492-02', 'AC-35090', 'BS-16428', 'NCI60_012928', 'CS-0008274', 'F1187', 'A876614', 'Q-100363', '(3R*,3aR*)-3-(3-furanyl)-3a,4,5,6- tetrahydro-3a,7-dimethyl-2-benzofuran-1(3H)-one', '(3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone', '(3R,3aR)-3-(uran-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzouran-1-one', '3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one', 'A13918', '(3S,3aR)-3-(3-furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone', 'Fraxinellone', 'Fraxinellone', '28808-62-0']	232.109944	3.3294900000000016	missing	mcebio	pluskal_mce_1D1_O11_id
GYSSRZJIHXQEHQ-UHFFFAOYSA-N	GYSSRZJIHXQEHQ	CC1=C(C(=O)Nc2ccccc2)SCCO1	CC1=C(C(=O)Nc2ccccc2)SCCO1	CARBOXIN	['CARBOXIN', '5234-68-4', 'Carbathiin', 'Carboxine', 'Vitavax', '2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide', 'Kisvax', 'Oxatin', 'DCMO', 'Vitavax 75W', 'DMOC', 'Vitavax 100', 'Vitavax 735D', 'Kemikar', 'Vitaflo 250', '5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide', 'V 4X', 'D 735', 'Flo pro v seed protectant', '2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin', '1,4-Oxathiin-3-carboxamide, 5,6-dihydro-2-methyl-N-phenyl-', 'F 735', '2,3-Dihydro-6-methyl-1,4-oxathiin-5-carboxanilide', '5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide', '5-Carboxanilido-2,3-dihydro-6-methyl-1,4-oxathiin', '2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin', 'NSC 263492', '6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide', '5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin', '1,4-Oxathiin, 2,3-dihydro-5-carboxanilido-6-methyl-', '1,4-Oxathiin-3-carboxanilide, 5,6-dihydro-2-methyl-', '5A8K850HDE', 'CHEBI:3405', 'DTXSID0023951', 'MFCD00055403', 'NSC-263492', 'Cerevax', 'Enhance', 'Murganic', 'Vitaflow', 'Cerevax Extra', 'Enhance Plus', 'Germate Plus', 'RTV Vitavax', 'Pro-Gro', 'Dual Murganic RPB', 'Vitavax 34', 'DTXCID003951', 'Vitavax 30-C', 'Vitavax-200', 'Vitavax-300', 'Vitavax-Thiram-Lindane', 'Carbathiine', 'Caswell No. 165A', 'Mist-O-Matic Murganic', 'Fenoxan', 'Karboxyn', 'Carboxine [ISO-French]', 'DMOC (VAN)', 'Carboxin [ANSI:BSI:ISO]', 'Carboxin [ISO]', 'CAS-5234-68-4', 'CCRIS 5217', 'D735', 'Vitavax EC 200', 'HSDB 1532', 'D-735', 'EINECS 226-031-1', 'EPA Pesticide Chemical Code 090201', 'BRN 0983249', 'UNII-5A8K850HDE', 'Carboxine Form II', '2,4-oxathiin', '5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin [German]', 'CARBOXIN [HSDB]', 'CARBOXIN [MI]', 'Cambridge id 5373048', 'TimTec1_001678', 'SCHEMBL18392', '5-19-07-00251 (Beilstein Handbook Reference)', 'MLS000059188', '2,4-oxathiin-5-carboxanilide', '5,4-oxathiin-3-carboxanilide', '5-Carboxanilido-2,4-oxathiin', '1, 5,6-dihydro-2-methyl-', 'CHEMBL1231667', 'Carbathiin;Vitavax;Kisvax;Carboxin', 'HMS1538M06', 'HMS2231N20', 'HMS3370C04', 'HMS3604G19', 'DNDI1724944', 'HY-B2064', 'WLN: T6O DS BUTJ B1 CVMR', 'Tox21_201988', 'Tox21_300706', 'NSC263492', 'NSC816198', 's4805', 'AKOS000545990', '1, 5,6-dihydro-2-methyl-N-phenyl-', 'CCG-236658', 'CS-W019702', 'DB04657', 'FS-3015', 'NSC-816198', 'SDCCGMLS-0037038.P002', 'NCGC00053919-02', 'NCGC00053919-03', 'NCGC00053919-04', 'NCGC00053919-05', 'NCGC00053919-06', 'NCGC00254614-01', 'NCGC00259537-01', 'AC-12556', 'SMR000069560', 'SY107361', '1, 2,3-dihydro-5-carboxanilido-6-methyl-', 'AM20060655', 'C3482', 'FT-0602928', 'NS00002769', 'Carboxine, PESTANAL(R), analytical standard', 'EN300-268481', 'O10837', 'AB00083271-01', 'AB00083271-08', 'A829041', 'A934631', 'SR-01000388704', ':2,3-dihydro-5-carboxanilido-6-methyl-4-oxathiin', 'Q2937968', 'SR-01000388704-1', 'W-105831', 'BRD-K17610834-001-01-2', 'N-Phenyl-2-methyl-5,6-dihydrooxathiin-3-carboxamide', '6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiin-5-carboxamide', '2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide #', '5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBOXIN; CBX', 'STK838152', 'DB-052115', 'Carboxine; Fenoxan', 'CARBOXIN', 'Carboxin', '5234-68-4']	235.0667	2.23939	positive	mcebio	pluskal_mce_1D1_O11_id
KRQDMAXNTWLTDZ-HCTICQNOSA-N	KRQDMAXNTWLTDZ	CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Khasianine	"['Khasianine', '32449-98-2', '|A2-Solamargine', 'CHEMBL446743', 'SCHEMBL3158089', 'HY-N2322', 'MFCD29049450', 'AKOS030528264', 'MS-31237', 'CS-0020770', ""(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", 'C39H63NO11', 'C39-H63-N-O11', 'Khasianine', 'Khasianine', '32449-98-2']"	721.440112	1.9629000000000016	both	mcebio	pluskal_mce_1D1_O11_id
OBATZBGFDSVCJD-LALPQLPRSA-N	OBATZBGFDSVCJD	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(OC2CC(O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1	C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1	deslanoside	['deslanoside', 'Desacetyllanatoside C', '17598-65-1', 'Deacetyllanatoside C', 'Cedilanid-D', 'Desace', 'Deslanosido', 'Deslanosidum', 'Sediranido', 'Lekozid', 'Deslanosidum C', 'glucodigoxin', 'Deacetylanatoside C', 'Deslanosid', 'Desacetyl-Lanatoside C', 'Lanatoside C, deacetyl-', 'Deslanosidum [INN-Latin]', 'Deslanosido [INN-Spanish]', 'Cedilanide', 'EINECS 241-568-1', 'UNII-YGY317RK75', 'BRN 0078187', 'YGY317RK75', 'DTXSID1022897', 'CHEBI:31468', 'Deslanatoside C', 'DTXCID302897', 'Deslanoside [USP:INN:BAN:JAN]', '4-18-00-02455 (Beilstein Handbook Reference)', '3beta-(O-beta-D-Glucopyranosyl-(1-4)-O-beta-D-digitoxosyl-(1-4)-O-beta-D-digitoxosyl-(1-4)-beta-D-digitoxosyloxy-12beta,14-dihydroxy-5beta,14beta-card-20(22)-enolid', 'Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-', 'Desacetyldigilanide C', 'Deslanosidum (INN-Latin)', 'Deslanosido (INN-Spanish)', 'DESLANOSIDE (MART.)', 'DESLANOSIDE [MART.]', 'DESLANOSIDE (USP-RS)', 'DESLANOSIDE [USP-RS]', '(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide', 'Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-', 'Desacetyl Lanatoside', 'DESLANOSIDE (EP MONOGRAPH)', 'DESLANOSIDE (USP IMPURITY)', 'Deslanoside (USP:INN:BAN:JAN)', 'DESLANOSIDE [EP MONOGRAPH]', 'DESLANOSIDE [USP IMPURITY]', 'Deacetyl-lanatoside C', '3-[(O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide', '3beta-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide', 'Cedilanid-d (TN)', 'CAS-17598-65-1', 'Lanatoside, Desacetyl', 'NCGC00159441-02', '(3beta,5beta,12beta)-3-((beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxycard-20(22)-enolide', '3-((O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide', '3beta-((beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12beta,14-dihydroxy-5beta-card-20(22)-enolide', 'Deacetyllanatoside C;Desacetyllanatoside C', 'DESLANOSIDE [MI]', 'DESLANOSIDE [INN]', 'DESLANOSIDE [JAN]', 'DESLANOSIDE [VANDF]', 'CHEMBL1614', 'DESLANOSIDE [WHO-DD]', 'SCHEMBL125311', 'GTPL6806', 'Deslanoside (JP17/USP/INN)', 'C01AA07', 'DESLANOSIDE [ORANGE BOOK]', 'OBATZBGFDSVCJD-LALPQLPRSA-N', 'HY-A0154', 'Tox21_111671', 'MFCD00135818', 'AKOS040759327', 'Tox21_111671_1', 'DB01078', 'NCGC00159441-03', '1ST11160', 'MS-31757', 'CS-0017480', 'NS00025778', 'D01240', 'E88575', 'EN300-23839400', 'Q5264583', '(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide', '3-[(O-beta-D-glucopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide', '3beta-(beta-D-Glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-12beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide', 'CARD-20(22)-ENOLIDE, 3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12,14-DIHYDROXY-, (3.BETA.,5.BETA.,12.BETA.)-', 'Deacetyllanatoside C; Desacetyllanatoside C', 'deslanoside', 'Deslanoside', '17598-65-1']	942.48243	0.0423000000000082	negative	mcebio	pluskal_mce_1D1_O11_id
GLVAUDGFNGKCSF-UHFFFAOYSA-N	GLVAUDGFNGKCSF	Sc1c2[nH]cnc2ncn1	Sc1c2[nH]cnc2ncn1	6112-76-1	['6112-76-1', '6-Mercaptopurine hydrate', '6-MERCAPTOPURINE MONOHYDRATE', 'Mercaptopurine hydrate', 'Mercaptopurine Monohydrate', 'Purine-6-thiol monohydrate', '6H-Purine-6-thione, 1,7-dihydro-, monohydrate', '1,7-dihydro-6H-purine-6-thione hydrate', '6,7-dihydro-3H-purine-6-thione hydrate', '1,7-Dihydro-6H-purine-6-thione monohydrate', '6-Mercaptopurine (6-MP) Monohydrate', '6-PURINETHIOL MONOHYDRATE', 'Purine-6-thiol, monohydrate', 'MFCD03854445', 'E7WED276I5', '6112-76-1 (hydrate)', 'CHEBI:31822', 'Mercaptopurine hydrate;6-MP hydrate', 'Purixan', 'NSC-759614', 'NSC-755', 'Purinethol (TN)', '1,7-dihydro-6H-purine-6-thione--water (1/1)', '1H-purine-6(7H)-thione hydrate', '6-Mercaptopurinemonohydrate', 'SMR000875320', 'CCRIS 5819', 'Purin-6-thiol, monohydrat [Czech]', '6-Merkaptopurin, monohydrat [Czech]', 'Purin-6-thiol, monohydrat', '6-Merkaptopurin, monohydrat', '6H-Purin-6-thion, monohydrat [Czech]', 'UNII-E7WED276I5', '6H-Purin-6-thion, monohydrat', 'AI3-25013', '1,7-Dihydro-6H-purin-6-thion, monohydrat [Czech]', '3,7-dihydropurine-6-thione;hydrate', 'Purixan (TN)', 'Mercaptopurine [USP:INN:BAN:JAN]', '6-THIOHYPOXANTHINE MONOHYDRATE', 'Mercaptopurine (USP)', '6-Mercaptopurine,(S)', 'Mercaptopurin Monohydrat', '1,7-Dihydro-6H-purin-6-thion, monohydrat', 'LEUKERIN MONOHYDRATE', 'EC 612-090-4', '6-mercaptopurin-mono-hydrat', '7H-purine-6-thiol;hydrate', '9H-purine-6-thiol hydrate', '1,7-dihydro-6H-purine-6-thione hydrate (1:1)', '6-mercapto-purine monohydrate', '6-mercaptopurine mono-hydrate', '6-Mercaptopurine, monohydrate', 'MLS001335961', 'MLS001335962', 'MERCAPTOPURINE [VANDF]', 'SCHEMBL141410', 'SCHEMBL157654', 'MERCAPTOPURINE [MART.]', 'Mercaptopurine hydrate (JP17)', 'Mercaptopurine impurity standard', 'MERCAPTOPURINE [USP-RS]', 'MERCAPTOPURINE [WHO-DD]', 'MERCAPTOPURINE [WHO-IP]', 'CHEMBL1200751', 'KUC107850AP', 'HMS2233O12', 'HMS3369M01', '6-Mercaptopurine monohydrate, 98%', 'KSC-09-277A', 'MERCAPTOPURINE [EP IMPURITY]', 'MERCAPTOPURINE [ORANGE BOOK]', 'MERCAPTOPURINE HYDRATE [JAN]', 'AC8105', 'HY-13677A', 'MFCD01461928', 's4504', 'MERCAPTOPURINE [USP MONOGRAPH]', '7H-PURINE-6-THIOL MONOHYDRATE', 'AKOS009158932', 'AKOS015896904', 'AKOS016339563', 'AKOS024306763', 'MERCAPTOPURINUM [WHO-IP LATIN]', 'AB16826', 'AC-4229', 'CCG-266359', 'CS-8139', 'KS-5286', '3,7-dihydro-6H-purine-6-thione hydrate', '6-MERCAPTOPURINE MONOHYDRATE [MI]', 'SY036772', 'DB-003039', '1,4,5,7-tetrahydropurine-6-thione;hydrate', 'FT-0621176', 'EN300-61518', 'D00161', 'M-2690', 'MERCAPTOPURINE MONOHYDRATE [EP MONOGRAPH]', 'A833061', '3-BROMO-5-METHYLADAMANTANE-1-CARBOXYLICACID', 'Q27114691', 'Z2569252111', 'Mercaptopurine, British Pharmacopoeia (BP) Reference Standard', 'Mercaptopurine, United States Pharmacopeia (USP) Reference Standard', 'Mercaptopurine impurity standard, British Pharmacopoeia (BP) Reference Standard', 'Mercaptopurine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Mercaptopurine hydrate; 6-MP hydrate', '6112-76-1', '6-Mercaptopurine hydrate', '6112-76-1']	152.015667	0.1051699999999998	both	mcebio	pluskal_mce_1D1_O11_id
QDDILOVMGWUNGD-UONOGXRCSA-N	QDDILOVMGWUNGD	COc1c(O)ccc(CC(C)C(C)Cc2cc3c(cc2)OCO3)c1	COc1c(O)ccc(C[C@H](C)[C@H](C)Cc2cc3c(cc2)OCO3)c1	Macelignan	"['Macelignan', 'ANWULIGAN', '107534-93-0', 'Anwulignan', '(+)-Anwulignan', 'austrobailignan 6', '4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol', 'Phenol, 4-((2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl)-2-methoxy-', 'MLS000728494', ""(8R,8'S)-7-(3,4-methylenedioxyphenyl)-7'-(4-hydroxy-3-methoxyphenyl)-8,8'-dimethylbutane"", '8PP3614Z43', 'SMR000445701', '(+)-Anwulignan;Anwuligan', 'Calophyn', '4-((2S,3R)-4-(benzo[d][1,3]dioxol-5-yl)-2,3-dimethylbutyl)-2-methoxyphenol', 'UNII-8PP3614Z43', 'HMS2219A18', 'MACELIGNAN [INCI]', 'CHEMBL254071', 'SCHEMBL1783132', 'Macelignan, >=98% (HPLC)', 'BDBM90735', 'CHEBI:94153', 'DTXSID00148077', 'cid_10404245', 'HMS3886J18', 'HY-N0064', 'MFCD09953803', 's9146', 'AKOS037645016', 'CCG-267793', 'CS-3657', 'DB14129', 'AC-33989', 'AS-56147', 'NS00070823', 'A895427', 'Q-100926', 'Q6723225', '(2r,3s)-1-(3,4-methylenedioxyphenyl)-2,3-dimethyl-4-(4-hydroxy-3-methoxyphenyl)-butane', '4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenol', 'Phenol,4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-diMethylbutyl]-2-Methoxy-', '(+)-Anwulignan; Anwuligan', 'Macelignan', 'Macelignan', '107534-93-0']"	328.167459	2.2278400000000005	missing	mcebio	pluskal_mce_1D1_O11_id
YZBLFMPOMVTDJY-LSGXYNIPSA-N	YZBLFMPOMVTDJY	CON=C1CC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)OC(C(C)=CC(C)C)C1C	CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C	Moxidectin	"['Moxidectin', '113507-06-5', 'ProHeart 6', 'Moxidectina', 'Moxidectine', 'Moxidectinum', 'UNII-NGU5H31YO9', 'NGU5H31YO9', 'Moxidectine [INN-French]', 'Moxidectinum [INN-Latin]', 'Moxidectina [INN-Spanish]', 'NSC-760424', 'CL 301,423', 'CL-301,423', 'DTXSID5037577', 'ADVOCATE COMPONENT MOXIDECTIN', 'NSC 760424', ""(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"", 'MOXIDECTIN COMPONENT OF ADVOCATE', 'Moxidectine (INN-French)', 'Moxidectinum (INN-Latin)', 'Moxidectina (INN-Spanish)', 'MOXIDECTIN (MART.)', 'MOXIDECTIN [MART.]', 'MOXIDECTIN (USP-RS)', 'MOXIDECTIN [USP-RS]', 'Milbemycin B', 'MOXIDECTIN (USP MONOGRAPH)', 'MOXIDECTIN [USP MONOGRAPH]', 'MOXIDECTIN (EMA EPAR VETERINARY)', 'MOXIDECTIN [EMA EPAR VETERINARY]', '(6R,25S)-5-O-Demethyl-28-deoxy-25-((E)-1,3-dimethyl-1-butenyl)-6,28-epoxy-23-oxomilbemycin B 23-(E)-(O-methyloxime)', 'MOXIDECTIN FOR VETERINARY USE (EP MONOGRAPH)', 'MOXIDECTIN FOR VETERINARY USE [EP MONOGRAPH]', 'DTXCID3017577', 'Tauramox', 'Moxidectin [USAN:INN:BAN]', 'ProHeart', 'Quest Gel', 'Moxidectin EP L', 'Moxidectin (TN)', '(6R,25S)-5-O-Demethyl-28-deoxy-25-[(E)-1,3-dimethyl-1-butenyl]-6,28-epoxy-23-oxomilbemycin B 23-(E)-(O-methyloxime)', 'ProHeart 12', 'CORAXIS', 'MOXIDECTIN [MI]', 'Moxidectin (USP/INN)', 'MOXIDECTIN [INN]', 'MOXIDECTIN [USAN]', 'MOXIDECTIN [WHO-DD]', 'Moxidectin for veterinary use', 'Cydectin Oral Drench for Sheep', 'MOXIDECTIN [GREEN BOOK]', 'CHEMBL2104415', 'MOXIDECTIN [ORANGE BOOK]', 'SCHEMBL13112872', 'P02CX03', 'CHEBI:183811', 'HY-B0777', 'MFCD00866560', 's3713', 'AKOS025401990', 'CCG-270317', 'DB11431', ""(2aE,4E,5'R,6R,6'S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-6'-((E)-1,3-Dimethyl-1-butenyl)-5',6,6',7,10,11,14,15,17a,20,20a,20b-dodecahydro-20,20b-dihydroxy-5',6,8,19-tetramethylspiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-4',17(3'H)-dione 4'-(E)-(O-methyloxime)"", 'AC-27773', 'AS-17881', 'CL-301423', 'M3136', 'D05084', 'Moxidectin, VETRANAL(TM), analytical standard', 'EN300-7360918', 'Cydectin (moxidectin) Pour-On for Beef and Dairy Cattle', 'Moxidectin, European Pharmacopoeia (EP) Reference Standard', 'Moxidectin, United States Pharmacopeia (USP) Reference Standard', 'Moxidectin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Moxidectin for system suitability, European Pharmacopoeia (EP) Reference Standard', ""(1'R,2R,4E,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one"", 'Milbemycin B, 5-O-demethyl-28-deoxy-25-((1E)-1,3-dimethyl-1-butenyl)-6,28-epoxy-23-(methoxyimino)-, (6R,23E,25S)-', 'Milbemycin B, 5-O-demethyl-28-deoxy-25-(1,3-dimethyl-1-butenyl)-6,28-epoxy-23-(methoxyimino)-, (6R,23E,25S(E))-', 'MILBEMYCIN B, 5-O-DEMETHYL-28-DEOXY-25-(1,3-DIMETHYL-1-BUTENYL)-6,28-EPOXY-23-(METHOXYIMINO)-,(6R,23E,25S(E))-', ""(2aE,2'R,4E,4'E,5'S,6R,6'S,8E,11R,15S,17aR,20R,20aR,20bS)-6'-[(1E)-1,3-Dimethylbut-1-enyl]-20,20b-dihydroxy-4'-(methoxyimino)-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradeca"", ""hydrospiro[2H,17H-11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one"", 'Moxidectin 100 microg/mL in Acetonitrile', 'CL301423', 'Moxidectin', 'Moxidectin', '113507-06-5']"	639.377118	5.728900000000007	positive	mcebio	pluskal_mce_1D1_O11_id
JHOTYHDSLIUKCJ-UHFFFAOYSA-N	JHOTYHDSLIUKCJ	COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3c2ccc(I)c3)cc1	COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3c2ccc(I)c3)cc1	164178-33-0	['164178-33-0', 'AM630', '(6-iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone', 'AM-630', '6-iodopravadoline', 'iodopravadoline', 'AM 630', 'Iodopravadoline (AM630)', '[6-iodo-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone', 'U1LNJ6NBKA', 'Iodopravadoline(AM-630)', 'Methanone, [6-iodo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](4-methoxyphenyl)-', 'CHEMBL181633', '1-(2-(Morpholin-4-yl)ethyl)-2-methyl-3-(4-methoxybenzoyl)-6-iodoindole', '2-methyl-3-(4-methoxybenzoyl)-6-iodo-1-(2-morpholinoethyl)-1H-indole', 'methanone, (6-iodo-2-methyl-1-(2-(4-morpholinyl)ethyl)-1H-indol-3-yl)(4-methoxyphenyl)-', 'UNII-U1LNJ6NBKA', '1-[2-(morpholin-4-yl)ethyl]-2-methyl-3-(4-methoxybenzoyl)-6-iodoindole', '6-Iodopravodoline', 'Tocris-1120', 'GTPL750', 'cis-4-Hydroxy-L-proline-d5', 'MLS006010265', '6-Iodopravadoline (AM630)', 'SCHEMBL2545822', 'CHEBI:93112', 'DTXSID10167719', 'JHOTYHDSLIUKCJ-UHFFFAOYSA-N', 'AM630AM630', 'BCPP000412', 'HMS3267M04', 'HMS3412K03', 'HMS3676K03', 'HMS3742K07', 'BCP02699', 'EX-A1547', 'BDBM50160434', 'MFCD01861183', 's8033', 'AKOS015998968', 'BCP9000279', 'CS-0854', 'NCGC00025012-01', 'NCGC00025012-02', '1356019-56-1', 'AM630, >=90% (HPLC)', 'HY-15421', 'LS-14996', 'SMR004701337', 'J662.571A', 'NS00017329', 'F15153', 'A846166', 'L000847', 'SR-01000597361', 'J-010122', 'Q4652499', 'SR-01000597361-1', 'BRD-K63533170-001-01-1', '[6-Iodo-2-methyl-1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-(4-methoxy-phenyl)-methanone', '{6-iodo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl}[4-(methyloxy)phenyl]methanone', '6-Iodo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](4-methoxyphenyl)methanone', '6-iodo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole', 'Methanone,[6-iodo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](4-methoxyphenyl)-', 'A14993', '164178-33-0', '6-Iodopravadoline', '164178-33-0']	504.090991	3.0711600000000017	positive	mcebio	pluskal_mce_1D1_O11_id
SFLSHLFXELFNJZ-QMMMGPOBSA-N	SFLSHLFXELFNJZ	NCC(O)c1cc(O)c(O)cc1	NC[C@H](O)c1cc(O)c(O)cc1	norepinephrine	['norepinephrine', 'noradrenaline', 'L-Noradrenaline', '51-41-2', 'Levarterenol', 'Arterenol', '(R)-Noradrenaline', 'Levophed', '(-)-Norepinephrine', 'L-Norepinephrine', '(-)-NORADRENALINE', '(R)-Norepinephrine', 'Aktamin', 'Levonor', 'L-arterenol', 'Levonoradrenaline', '4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol', '(-)-Arterenol', 'Levonorepinephrine', 'Adrenor', 'Sympathin E', '(R)-(-)-Norepinephrine', 'Norepirenamine', 'Noradrenalin', 'Nor-Epirenan', 'norepinephrinum', 'Levoarterenol', 'Noradrenalinum', 'Norartrinal', '(R)-4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol', 'Levarterenolo', 'Noradrenalina', 'Noreinefrina', 'Nor adrenalin', 'D-(-)-Noradrenaline', 'L-3,4-dihydroxyphenylethanolamine', 'norepinefrina', '(-)-alpha-(Aminomethyl)protocatechuyl alcohol', 'l-1-(3,4-Dihydroxyphenyl)-2-aminoethanol', 'l-2-Amino-1-(3,4-dihydroxyphenyl)ethanol', '(-)-(R)-Norepinephrine', 'Noreinefrina [INN-Spanish]', 'Nor adrenalin (TN)', 'Norepinephrinum [INN-Latin]', 'L-alpha-(aminomethyl)-3,4-dihydroxybenzyl alcohol', '4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-', 'Nor-adrenaline', 'UNII-X4W3ENH1CV', 'EINECS 200-096-6', '1,2-Benzenediol, 4-[(1R)-2-amino-1-hydroxyethyl]-', 'NSC-757246', 'BRN 4231961', 'DTXSID5023378', 'Norepinephrine (INN)', 'HSDB 7772', 'Benzyl alcohol, alpha-(aminomethyl)-3,4-dihydroxy-, (-)-', 'X4W3ENH1CV', 'CHEMBL1437', '51-41-2 (free base)', 'DTXCID203378', 'CHEBI:18357', '4-[(1R)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol', '1,2-Benzenediol, 4-((R)-2-amino-1-hydroxyethyl)-', 'NSC 757246', 'Levarterenolo [DCIT]', 'Noradrenalina [Italian]', 'Noradrenalin, l-', 'Noreinefrina (INN-Spanish)', 'NOREPINEPHRINE [INN]', 'Norepinephrinum (INN-Latin)', 'NORADRENALINE (MART.)', 'NORADRENALINE [MART.]', 'd-Arterenol', '(1R)-2-AMINO-1-(3,4-DIHYDROXYPHENYL)ETHANOL', '1,2-Benzenediol, 4-((1R)-2-amino-1-hydroxyethyl)-', '(+)-Noradrenaline', 'NOREPINEPHRINE (USP IMPURITY)', 'NOREPINEPHRINE [USP IMPURITY]', '1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYETHYL)-, (R)-(R-(R*,R*))-2,3-DIHYDROXYBUTANEDIOATE', 'ADRENALINE IMPURITY B (EP IMPURITY)', 'ADRENALINE IMPURITY B [EP IMPURITY]', 'Noradrenaline (JP15)', 'ADRENALINE TARTRATE IMPURITY B (EP IMPURITY)', 'ADRENALINE TARTRATE IMPURITY B [EP IMPURITY]', '(-)-Arterenol free base', 'Norepinephrine Noradrenalin', 'noradranalinum', 'noradrAnaline', 'Noradrenline', 'R-norepinephrine', '1-Noradrenaline', 'DermX', 'MFCD00025592', 'Norepinephrine [INN:BAN:JAN]', 'E5E', '(R)-4-(2-Amino-1-hydroxyethyl)benzene-1,2-diol', '(-)-Noradrec', '(?)-Norepinephrine', 'Norepinephrine1530', 'Spectrum_001009', 'Noradrenaline (JP17)', 'Spectrum2_001064', 'Spectrum3_000520', 'Spectrum4_000078', 'Spectrum5_001068', 'bmse000404', '1,2-Benzenediol,4-(2-amino-1-hydroxyethyl)-', 'NORADRENALINE [JAN]', 'NOREPINEPHRINE [MI]', 'SCHEMBL2609', 'BSPBio_002079', 'GTPL505', 'KBioGR_000635', 'KBioSS_001489', 'NOREPINEPHRINE [HSDB]', '4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol', 'MLS006010883', 'DivK1c_000230', 'NOREPINEPHRINE [VANDF]', 'SPECTRUM1500436', 'SPBio_001048', 'Levarterenol;Levophed;Arterenol', 'SGCUT00123', 'NOREPINEPHRINE [WHO-DD]', 'HMS500L12', 'KBio1_000230', 'KBio2_001489', 'KBio2_004057', 'KBio2_006625', 'KBio3_001579', 'C01CA03', 'D53D5E3A-2360-4CA9-8031-6C2CD4062FD5', 'NINDS_000230', '1-3,4-Dihydroxyphenylethanolamine', 'HMS1920B08', 'HMS2089E18', 'HMS2091J08', 'HMS3887I07', 'Pharmakon1600-01500436', 'to_000024', 'Tox21_301944', 'BDBM50029051', 'CCG-40104', 'NSC757246', 'PDSP1_001111', 'PDSP2_001095', 's9507', 'AKOS006345192', 'AKOS015854572', 'DB00368', 'SDCCGSBI-0050082.P004', 'CAS-51-41-2', 'IDI1_000230', 'NCGC00159406-03', 'NCGC00159406-04', 'NCGC00159406-05', 'NCGC00159406-06', 'NCGC00159406-07', 'NCGC00159406-08', 'NCGC00159406-09', 'NCGC00159406-10', 'NCGC00159406-11', 'NCGC00159406-17', 'NCGC00255328-01', 'AS-56654', 'HY-13715', 'SMR000058585', '(-)-Norepinephrine, >=98%, crystalline', '(R)-4-(2-Amino-1-hydroxyethyl)catechol', 'SBI-0050082.P003', '1-1-(3,4-Dihydroxyphenyl)-2-aminoethanol', '1-2-Amino-1-(3,4-dihydroxyphenyl)ethanol', 'CS-0007744', 'NS00008449', '(-)-alpha-(Aminomethyl)protocatechu-yl alcohol', 'A12589', 'C00547', 'D00076', 'EN300-378087', 'AB00052424-06', 'AB00052424_07', 'AB00052424_08', '1-alpha-(Aminomethyl)-3,4-dihydroxybenzyl alcohol', 'Q186242', 'W-105896', '(-)-.ALPHA.-(AMINOMETHYL)-3,4-DIHYDROXYBENZYL ALCOHOL', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-(-)-', 'Benzyl alcohol, .alpha.-(aminomethyl)-3,4-dihydroxy-, (+)-', '65277-62-5', 'Ecteinascidins', 'ALBB-006229', 'STK503776', '(-)-NORADRENALINE/ 1,?2-?Benzenediol, 4-?[(1R)?-?2-?amino-?1-?hydroxyethyl]?-', '86941-27-7', 'Levarterenol; L-Noradrenaline', 'norepinephrine', 'Norepinephrine', '51-41-2']	169.073893	-0.8896300000000004	positive	mcebio	pluskal_mce_1D1_O12_id
CXHGZENYYVZNDO-UHFFFAOYSA-N	CXHGZENYYVZNDO	NC(CNC(=O)c1cc2c(cc(O)cc2)oc1=O)C(=O)O	NC(CNC(=O)c1cc2c(cc(O)cc2)oc1=O)C(=O)O	HADA	['HADA', '1417905-41-9', 'AKOS032949494', '3-[(2-Oxo-7-hydroxy-2H-1-benzopyran-3-yl)carbonylamino]-D-alanine', '(2R)-2-amino-3-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid', '2-Amino-3-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid', 'EX-A5598', '(R)-2-amino-3-(7-hydroxy-2-oxo-2H-chromene-3-carboxamido)propanoic acid', '(R)-2-amino-3-(7-hydroxy-2-oxo-2H-chromene-3-carboxamido)propanoicacid', '2253733-10-5', 'HADA (hydrochloride)', '3-[[(7-Hydroxy-2-oxo-2H-1-benzopyran-3-yl)carbonyl]amino]-D-alanine hydrocholoride', '(2R)-2-amino-3-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid;hydrochloride', 'HADA hydrochloride', 'EX-A5599', 'MS-24932', 'HY-131045', 'CS-0124027', 'HCC-Amino-D-alanine (hydrochloride)', 'HADA', 'HADA (hydrochloride)', '2253733-10-5']	292.069536	-0.4053500000000001	both	mcebio	pluskal_mce_1D1_O12_id
GMBQZIIUCVWOCD-MFRNJXNGSA-N	GMBQZIIUCVWOCD	CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Tigogenin	"['Tigogenin', '77-60-1', '(25R)-5alpha-Spirostan-3beta-ol', '5-alpha-Spirostan-3-beta-ol', '(5alpha,25R)-Spirostan-3beta-ol', '(25r)-5a-spirostan-3b-ol', '4SMU15RR44', 'CHEBI:9595', 'Spirostan-3-ol, (3b,5a,25R)-', 'UNII-4SMU15RR44', 'NSC-93754', '(25R)-5.alpha.-Spirostan-3.beta.-ol', 'EINECS 201-041-9', '5-epi-sarsasapogenin', 'NSC 93754', 'TICOGENIN', '5,6-Dihydrodiosgenin', 'BRN 1293741', '(3-beta,5-alpha,25R)-Spirostan-3-ol', 'Spirostan-3-ol, (3beta,5alpha,25R)-', 'TIGOGENIN [MI]', ""(2aS,2'R,4S,5'R,6aS,6bS,8aS,8bR,9S,11aS,12aS,12bR)-5',6a,8a,9-Tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol"", '22-Isoallospirostan-3|A-ol', 'CHEMBL43871', 'SCHEMBL330309', 'DTXSID40903920', 'GMBQZIIUCVWOCD-MFRNJXNGSA-N', 'HY-N1403', 'LMST01080009', 'MFCD00067287', '(3beta,5alpha,25R)-spirostan-3-ol', '5alpha-Spirostan-3beta-ol, (25R)-', 'AKOS016002078', '(3-beta,5alpha,25R)-spirostan-3-ol', '5-alpha-Spirostan-3-beta-ol, (25R)-', 'BS-18122', 'CS-0016821', 'NS00041008', 'S5334', 'C08914', 'A865190', 'Q-201833', 'Q27108442', 'TIGOGENIN 90%; (25R)-5-alpha-spirostan-3-beta-ol', ""(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-ol"", ""(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol"", ""(2aS,4S,5'R,6aS,6bS,8aS,8bR,9S,10R,11aS,12aS,12bR)-5',6a,8a,9-Tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol"", '(25R)-5..-Spirostan-3..-ol', 'Spirostan-3-ol, (3ss,5a,25R)-', 'Tigogenin', 'Tigogenin', '77-60-1']"	416.329045	5.793800000000006	missing	mcebio	pluskal_mce_1D1_O12_id
MPMFCABZENCRHV-UHFFFAOYSA-N	MPMFCABZENCRHV	CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O	CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O	tilorone	['tilorone', '27591-97-5', 'Bis-DEAE-fluorenone', 'Tilorone [INN]', 'Tilorona', 'Tiloronum', '9H-Fluoren-9-one, 2,7-bis[2-(diethylamino)ethoxy]-', '2,7-Bis-DEAE-fluorenone', 'Amixin IC', 'Tilorone hydrochloride', '2,7-Bis(2-(diethylamino)ethoxy)-9H-fluoren-9-one', 'O6W7VEW6KS', 'DEAE-F', 'DTXSID1045958', '9H-FLUOREN-9-ONE, 2,7-BIS(2-(DIETHYLAMINO)ETHOXY)-', '2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one', '2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one', 'RMI 10008DA', 'NCGC00095196-01', 'DTXCID9025958', 'Tiloronum [INN-Latin]', 'Tilorona [INN-Spanish]', 'CAS-27591-97-5', 'NSC143969', 'UNII-O6W7VEW6KS', 'BRN 2011558', '2,7-Bis(2-diethylaminoethoxy)fluoren-9-one dihydrochloride', 'Spectrum_000231', 'TILORONE [MI]', 'Spectrum2_001742', 'Spectrum3_001055', 'Spectrum5_001889', 'ChemDiv1_019101', '2,7-bis(2-diethylaminoethyloxy)fluoren-9-one', 'TILORONE [WHO-DD]', '2,7-Bis[2-(diethylamino)ethoxy]-9-fluorenone', 'Tiloron (*dihydrochloride*)', 'Oprea1_331997', 'BSPBio_002610', 'KBioSS_000711', 'Tilorone hydrochloride(USAN)', 'CHEMBL47298', 'DivK1c_000018', 'SCHEMBL352401', 'SPECTRUM2300009', 'SPBio_001844', 'HMS500A20', 'HMS641E05', 'KBio1_000018', 'KBio2_000711', 'KBio2_003279', 'KBio2_005847', 'KBio3_001830', 'CHEBI:109553', 'CHEBI:147347', 'MPMFCABZENCRHV-UHFFFAOYSA-N', 'NINDS_000018', 'HMS1922J22', 'HMS2094I17', 'Pharmakon1600-02300009', 'BCP34398', 'Tox21_111484', 'BDBM50364890', 'CCG-39449', 'NSC759311', 'RMI 10008DA (*dihydrochloride*)', 'AKOS025310183', 'Tox21_111484_1', 'NSC-759311', 'IDI1_000018', 'Bis-DEAE-fluorenone (*dihydrochloride*)', 'NCGC00095196-02', 'NCGC00095196-03', 'NCGC00095196-04', 'NCGC00095196-06', 'NCGC00178576-01', 'AC-24571', 'AS-14877', 'SBI-0052826.P002', 'FT-0718249', 'A26270', '2, 7-bis[2-(diethylamino)ethoxy]fluoren-9-one', 'AB00053319_02', 'A918337', 'SR-05000001961', 'Q-201835', 'Q2028068', 'SR-05000001961-1', 'BRD-K34568562-001-03-5', 'BRD-K34568562-300-01-5', '2, {7-Bis[2-(diethylamino)ethoxy]fluoren-9-one} dihydrochloride', '2,7-bis(2-(diethylamino)ethoxy)-9h-fluoren-9-ondihydrochloride', '2,7-Bis[2-(diethylamino)ethoxy]-9-fluorenone; Bis-DEAE-fluorenone', '9H-Fluoren-9-one, {2,7-bis[2-(diethylamino)ethoxy]-,} dihydrochloride', 'Fluoren-9-one, 2, {7-bis[2-(diethylamino)ethoxy]-,} dihydrochloride', 'STL483841', '27591-69-1', 'Tilorone (dihydrochloride)', 'Tilorone dihydrochloride', 'Tilorone 2HCl', 'Tilorone HCl', 'Tilorone hydrochloride [USAN]', 'NSC-143969', '2,7-Bis[2-(diethylamino)ethoxy]-9-fluorenone dihydrochloride', 'BJ507J4LKY', '9H-Fluoren-9-one, 2,7-bis(2-(diethylamino)ethoxy)-, dihydrochloride', '9H-Fluoren-9-one, 2,7-bis[2-(diethylamino)ethoxy]-, dihydrochloride', '2,7-Bis(2-(diethylamino)ethoxy)fluoren-9-one dihydrochloride', '2,7-Bis[2-(diethylamino)ethoxy]fluoren-9-one dihydrochloride', 'Tilorone Hydrochloride (USAN)', 'Bis-deae-fluorenone hydrochloride', 'UNII-BJ507J4LKY', 'Lavomax', 'Amixin', '2,7-Bis(2-(Diethylamino)ethoxy)-9H-fluoren-9-one dihydrochloride', '2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one dihydrochloride', 'Tilorone diHCl', 'Tiloronedihydrochloride', 'SCHEMBL146373', 'Tilorone dihydrochloride, 95%', 'CHEMBL539581', 'CHEBI:147356', 'ACT08564', 'AMY10986', 'BCP18046', 'EX-A5740', 'HY-B1080', 'MFCD00134071', 's5020', 'TILORONE DIHYDROCHLORIDE [MI]', 'AKOS005145903', 'FLUOREN-9-ONE, 2,7-BIS(2-(DIETHYLAMINO)ETHOXY)-, DIHYDROCHLORIDE', 'TILORONE HYDROCHLORIDE [MART.]', 'CCG-269573', 'CS-4636', 'KS-5182', 'TILORONE HYDROCHLORIDE [WHO-DD]', 'FT-0656019', 'T2836', 'D06149', 'J-016822', 'J-524971', 'Q27274704', '2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one;dihydrochloride', 'tilorone', 'Tilorone (dihydrochloride)', '27591-69-1']	410.256943	2.924940000000001	positive	mcebio	pluskal_mce_1D1_O12_id
CGIGDMFJXJATDK-UHFFFAOYSA-N	CGIGDMFJXJATDK	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O	indomethacin	['indomethacin', '53-86-1', 'indometacin', 'Indocin', 'Indomethacine', 'Indometacine', 'Indocid', 'Reumacide', 'Indomethazine', 'Metindol', 'Artrinovo', 'Confortid', 'Idomethine', 'Indomecol', 'Indomethacinum', 'Metartril', 'Methazine', 'Artrivia', 'Dolovin', 'Imbrilon', 'Indacin', 'Indomed', 'Indomee', 'Indoptol', 'Infrocin', 'Metacen', 'Sadoreum', 'Amuno', 'Inacid', 'Tannex', 'Indo-rectolmin', 'Inteban sp', 'Artracin', 'Durametacin', 'Indoptic', 'Inflazon', 'Mikametan', 'Lausit', 'Mezolin', 'Mobilan', 'Indo-tablinen', 'Indo-Lemmon', 'Indometacinum', 'Indometacyna', 'Indometicina', 'Indocin Sr', 'Indometacina', 'Aconip', '2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid', 'Indmethacine', 'Dolcidium', 'Elmetacin', 'Indomethine', 'Indorektal', 'Tivorbex', 'Catlep', 'Indoxen', 'Vonum', 'Indo-phlogont', 'Chibro-amuno', 'Bonidon Gel', 'Dolcidium PL', 'Rheumacin LA', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-', 'Osmosin', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid', 'CCRIS 3502', 'HSDB 3101', 'Indometacine [INN-French]', 'Indometacinum [INN-Latin]', 'Indometacina [INN-Spanish]', 'FLAM', 'Inteban', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid', 'NCI-C56144', 'UNII-XXE1CET956', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid', 'EINECS 200-186-5', 'XXE1CET956', 'MFCD00057095', 'Indometacin [INN]', 'NSC-757061', '1-(p-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid', 'BRN 0497341', 'USAN', 'Indomethacin (Indocid, Indocin)', 'CHEBI:49662', 'CHEMBL6', 'NSC-77541', 'IMN', 'Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-', 'Indomethacin [USAN:USP]', 'alpha-(1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl)acetic acid', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1h-indol-3-yl}acetic acid', 'N-p-Chlorbenzoyl-5-methoxy-2-methylindole-3-acetic acid', 'MLS000069402', 'DTXSID9020740', '(1-p-Chlorobenzoyl-5-methoxy-2-methylindol-3-yl)acetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indolylacetic acid', '1-(p-Chlorobenzoyl)-2-methoxy-3-methyl-1H-indole-3-acetic Acid', 'Indomet 140', 'EC 200-186-5', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid', '5-22-05-00239 (Beilstein Handbook Reference)', '{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid', 'NSC 757061', 'CAS-53-86-1', '1-p-Cloro-benzoil-5-metoxi-2-metilindol-3-acido acetico', 'NCGC00015562-18', 'Indomethancin', '1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid', 'Arthrexin', 'Bonidin', 'Bonidon', 'Indameth', 'Indomod', 'Miametan', 'SMR000058195', 'Indomo', 'Flexin continus', 'Hicin', 'Kwas 1-(p-chlorobenzoilo)-2-metylo-5-metoksy-3-indolilooctowy', 'Chrono-indicid', 'Chrono-indocid', 'Indometacyna [Polish]', 'Indometicina [Spanish]', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid', 'Indo-Spray', 'Indomethacin (USAN:USP)', 'Indolar SR', 'Indometacine (INN-French)', 'Indometacinum (INN-Latin)', 'Indometacina (INN-Spanish)', 'INDOMETACIN (MART.)', 'INDOMETACIN [MART.]', 'DTXCID50740', 'INDOMETHACIN (USP-RS)', 'INDOMETHACIN [USP-RS]', '1-(p-chlorobenzoyl)-2-methyl-5-methoxy-3-indoleacetic acid', '1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-Indole-3-acetic acid', 'INDOMETACIN (EP MONOGRAPH)', 'INDOMETACIN [EP MONOGRAPH]', 'INDOMETHACIN (USP MONOGRAPH)', 'INDOMETHACIN [USP MONOGRAPH]', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid', '(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETIC ACID', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}acetic acid', 'Indocin-SR', 'Indochron E-R', 'Indocin (TN)', 'ACEMETACIN IMPURITY B (EP IMPURITY)', 'ACEMETACIN IMPURITY B [EP IMPURITY]', 'Aconip (TN)', 'Indomethacin (USP)', 'NSC77541', 'Indocid (pharmaceutical)', 'SR-01000000014', 'Indomethacin & MAP-30', 'Indocollyre', 'Indonol', 'Innamit', 'IndomethacinER', 'Indomethacin ER', '2-{1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methylindol-3-yl}acetic acid', '4kyk', '(1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid', 'Indomethacin,(S)', 'Prestwick_597', 'INDREN', 'Indometacinum (Latin)', 'Opera_ID_56', 'Spectrum_000919', 'Tocris-1708', '1z9h', '1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-essigsaeure [German]', '1-p-Cloro-benzoil-5-metoxi-2-metilindol-3-acido acetico [Spanish]', 'Prestwick0_000272', 'Prestwick1_000272', 'Prestwick2_000272', 'Prestwick3_000272', 'Spectrum2_000970', 'Spectrum3_000468', 'Spectrum4_000018', 'Spectrum5_000868', 'INDOMETACIN [JAN]', 'INDOMETHACIN [MI]', 'Lopac-I-7378', 'Kwas 1-(p-chlorobenzoilo)-2-metylo-5-metoksy-3-indolilooctowy [Polish]', 'CHRONO-INDOCID 75', 'MolMap_000032', 'UPCMLD-DP023', 'I 7378', 'Indometacin (JP17/INN)', 'INDOMETHACIN [HSDB]', 'INDOMETHACIN [USAN]', 'SCHEMBL9300', 'INDOMETHACIN [VANDF]', 'Indomethacin Extended-release', 'Lopac0_000692', 'Oprea1_686105', 'BSPBio_000144', 'BSPBio_001149', 'BSPBio_002176', 'INDOMETACIN [WHO-DD]', 'INDOMETACIN [WHO-IP]', 'Indomethacine impurity mixture', 'KBioGR_000395', 'KBioGR_000489', 'KBioSS_000489', 'KBioSS_001399', 'MLS001074194', 'MLS006011845', 'BIDD:GT0132', 'DivK1c_000271', 'SPECTRUM1500350', 'SPBio_000979', 'SPBio_002363', 'BPBio1_000160', 'GTPL1909', 'Indomethacin, >=99% (TLC)', 'UPCMLD-DP023:001', 'BDBM17638', 'CGIGDMFJXJATDK-UHFFFAOYSA-', 'HMS500N13', 'KBio1_000271', 'KBio2_000489', 'KBio2_001399', 'KBio2_003057', 'KBio2_003967', 'KBio2_005625', 'KBio2_006535', 'KBio3_000897', 'KBio3_000898', 'KBio3_001396', '1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-essigsaeure', 'C01EB03', 'M01AB01', 'M02AA23', 'S01BC01', 'Indomethacin - CAS 53-86-1', 'NINDS_000271', 'Bio2_000405', 'Bio2_000885', 'HMS1362I11', 'HMS1568H06', 'HMS1792I11', 'HMS1920F21', 'HMS1990I11', 'HMS2089N19', 'HMS2091N09', 'HMS2095H06', 'HMS2231J10', 'HMS3262K05', 'HMS3268A14', 'HMS3374F07', 'HMS3403I11', 'HMS3414N13', 'HMS3430L03', 'HMS3649K17', 'HMS3655O04', 'HMS3678N11', 'HMS3712H06', 'HMS3747K21', 'HMS3884E08', 'INDOMETHACIN [ORANGE BOOK]', 'Indomethacin-d4(chlorobenzoyl-d4)', 'Pharmakon1600-01500350', 'BCP18951', 'Indomethacin, >=99.0% (TLC)', 'Tox21_113109', 'Tox21_201791', 'Tox21_300266', 'Tox21_500692', 'AC-532', 'CCG-40186', 'HB4422', 'INDOMETACINUM [WHO-IP LATIN]', 'NSC757061', 's1723', 'AKOS000592893', 'Tox21_113109_1', 'AT13679', 'DB00328', 'Indometacin 1.0 mg/ml in Acetonitrile', 'KS-5255', 'LP00692', 'SDCCGSBI-0050670.P005', 'IDI1_000271', 'IDI1_002160', 'NCGC00015562-01', 'NCGC00015562-02', 'NCGC00015562-03', 'NCGC00015562-04', 'NCGC00015562-05', 'NCGC00015562-06', 'NCGC00015562-07', 'NCGC00015562-08', 'NCGC00015562-09', 'NCGC00015562-10', 'NCGC00015562-11', 'NCGC00015562-12', 'NCGC00015562-13', 'NCGC00015562-14', 'NCGC00015562-15', 'NCGC00015562-16', 'NCGC00015562-17', 'NCGC00015562-19', 'NCGC00015562-20', 'NCGC00015562-21', 'NCGC00015562-22', 'NCGC00015562-24', 'NCGC00015562-25', 'NCGC00015562-40', 'NCGC00024135-02', 'NCGC00024135-04', 'NCGC00024135-05', 'NCGC00024135-06', 'NCGC00024135-07', 'NCGC00024135-08', 'NCGC00024135-09', 'NCGC00024135-10', 'NCGC00024135-11', 'NCGC00024135-12', 'NCGC00024135-13', 'NCGC00024135-14', 'NCGC00024135-15', 'NCGC00254075-01', 'NCGC00259340-01', 'NCGC00261377-01', 'BI166166', 'BP-30207', 'HY-14397', 'NCI60_041708', 'O-Desmethyl-des-4-chlorobenzoylacemetacin', 'SBI-0050670.P004', 'AB00052022', 'EU-0100692', 'FT-0603227', 'I0655', 'NS00000217', 'SW196768-5', 'EN300-16807', 'Indomethacin, meets USP testing specifications', 'BIM-0050670.0001', 'C01926', 'D00141', 'S00108', 'AB00052022-20', 'AB00052022-21', 'AB00052022_23', 'AB00052022_24', 'L000959', 'Q409231', 'Indomethacin, Antibiotic for Culture Media Use Only', 'Q-201239', 'SR-01000000014-2', 'SR-01000000014-4', 'SR-01000000014-6', '1-(4-Chlorobenzoyl)-5-methoxy-2-met hyl-1H-indole', 'BRD-K57222227-001-06-1', 'BRD-K57222227-001-18-6', 'BRD-K57222227-001-27-7', 'SR-01000000014-10', 'SR-01000000014-16', 'Z56784896', '1-p-chlorobenzoyl-2-methyl-5-methoxyindol-3-acetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindol-3-acetic acid', '1-(4-chloro-benzoyl)-5-methoxy-2-methyl-3-indolyl-acetic acid', '1-(4-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid', '1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indole-acetic acid', '1-(p-chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indol acetic acid', 'Indomethacin, European Pharmacopoeia (EP) Reference Standard', 'N-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid', '1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1-H-indole-3-acetic acid', 'Indomethacin, United States Pharmacopeia (USP) Reference Standard', 'N-P-CHLOROBENZOYL-5-METHOXY-2-METHYLINDOLE-3-ACETIC ACID', '.alpha.-(1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl)acetic acid', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid #', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid & MAP-30', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl- (9CI)', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2 methylindol-3-yl}acetic acid', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2methylindol-3-yl}acetic acid', 'Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl- (8CI)', 'Indomethacin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)', 'ACT02579', 'STL257874', 'DB-052413', '74252-25-8', 'Indomethacin (sodium hydrate)', 'Indomethacin sodium trihydrate', 'Indometacin sodium', 'Indomethacin sodium salt trihydrate', '0IMX38M2GG', 'Indometacin (sodium hydrate)', 'Indometacin sodium trihydrate', 'Sodium indomethacin trihydrate', 'INDOMETACIN SODIUM HYDRATE', 'Indomethacin sodium [USAN:USP]', 'Indocin I.V.', 'Sodium 1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetate, trihydrate', 'sodium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, sodium salt, trihydrate', 'Indometacin sodium hydrate (JAN)', 'INDOMETACIN SODIUM HYDRATE [JAN]', 'Indomethacin sodium [USAN]', 'Indocin I.V. (TN)', 'Indomethacin sodium hydrate', 'Indomethacin sodium (USP)', 'UNII-0IMX38M2GG', 'CHEMBL3989410', 'INDOMETACIN SODIUM [JAN]', 'DTXSID00225256', 'INDOMETACIN SODIUM [MART.]', 'INDOMETHACIN SODIUM [VANDF]', 'INDOMETACIN SODIUM [WHO-DD]', 'HY-14397A', 's5010', 'CCG-269056', 'sodium,2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate,trihydrate', 'INDOMETHACIN SODIUM [ORANGE BOOK]', 'INDOMETHACIN SODIUM [USP MONOGRAPH]', 'CS-0089425', 'INDOMETACIN SODIUM TRIHYDRATE [WHO-DD]', 'D02110', 'INDOMETHACIN SODIUM SALT TRIHYDRATE [MI]', 'Q27236830', 'sodium 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate trihydrate', 'indomethacin', 'Indomethacin (sodium hydrate)', '74252-25-8']	357.076786	2.8723600000000005	negative	mcebio	pluskal_mce_1D1_O12_id
UIAFKZKHHVMJGS-UHFFFAOYSA-N	UIAFKZKHHVMJGS	O=C(O)c1c(O)cc(O)cc1	O=C(O)c1c(O)cc(O)cc1	2,4-dihydroxybenzoic acid	['2,4-dihydroxybenzoic acid', '89-86-1', 'beta-Resorcylic acid', '4-Carboxyresorcinol', '4-Hydroxysalicylic acid', 'Benzoic acid, 2,4-dihydroxy-', 'p-Hydroxysalicylic acid', 'beta-Resorcinolic acid', '2,4-Dhba', 'RESORCYLIC ACID, BETA', '.beta.-Resorcylic acid', '2,4-Dihydroxy-benzoic acid', '2,4-Resorcylic acid', 'MFCD00002451', '.beta.-Resorcinolic acid', 'NSC 13564', 'Coupler 320', 'LU39SC9JYL', 'MLS001055408', 'BRA', 'DTXSID0025074', 'NSC-4740', 'NSC-13564', 'SMR001227190', '2,4-Dihydroxy benzoic acid', 'EINECS 201-946-9', 'UNII-LU39SC9JYL', 'BRN 1946213', 'Dihydroxybenzoic acid, 2,4-', 'AI3-24366', 'FEMA 3798', 'RESORCINOL-4-CARBOXYLIC ACID', 'ss--Resorcylic acid', 'b-Resorcylic acid, 8CI', 'Resorcylic acid, .beta.', '2,4-dihyrdoxybenzoic acid', '2.4-dihydroxybenzoic acid', 'beta resoryclic acid form I', 'cid_1491', '2,4- dihydroxybenzoic acid', 'Oprea1_259729', 'SCHEMBL28080', '4-10-00-01420 (Beilstein Handbook Reference)', '2,4-bis(oxidanyl)benzoic acid', 'CHEMBL328910', 'DTXCID205074', 'FEMA NO. 3798', 'BDBM74208', 'CHEBI:89942', '2,4-hidyroxybenzoic acid form I', 'NSC4740', '2,4-Dihydroxybenzoic acid, 97%', 'HMS3039A13', 'HMS3604D11', 'NSC13564', 'Tox21_202471', '.BETA.-RESORCYLIC ACID [MI]', 's6293', '2,4-Dihydroxybenzoic acid, >=97%', 'AKOS001434143', 'CS-W013291', 'DB02839', 'HY-W012575', 'CAS-89-86-1', 'NCGC00090922-01', 'NCGC00090922-02', 'NCGC00260020-01', '2,4-DIHYDROXYBENZOIC ACID [FHFI]', 'AC-10404', 'DS-18507', 'PD007595', 'SY014322', 'D0568', 'FT-0614326', 'NS00014677', 'EN300-06121', 'D78167', 'AE-562/41921969', 'L001160', 'Q209206', 'W-100355', 'F1995-0247', 'Z104502292', '2,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%', 'InChI=1/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11', 'BBL011673', 'STK299216', '2,4-dihydroxybenzoic acid', '2,4-Dihydroxybenzoic acid', '89-86-1']	154.026609	-0.18353	negative	mcebio	pluskal_mce_1D1_O12_id
AOJJSUZBOXZQNB-VTZDEGQISA-N	AOJJSUZBOXZQNB	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)c(O)c1C2=O	Epirubicin	"['Epirubicin', 'Epidoxorubicin', 'Epiadriamycin', ""4'-Epiadriamycin"", ""4'-epidoxorubicin"", '56420-45-2', 'Epirubicine', 'Ridorubicin', 'Ellence', 'Epirubicina', 'Epirubicinum', 'Pidorubicina', 'Pidorubicine', 'Pidorubicinum', 'Farmorubicin', 'Epi-DX', '4-Epidoxorubicin', 'Epirubicinum [Latin]', 'Epirubicine [INN-French]', 'Epirubicinum [INN-Latin]', 'Epirubicina [INN-Spanish]', 'Pidorubicine [INN-French]', 'Pidorubicinum [INN-Latin]', 'Pidorubicina [INN-Spanish]', ""4'-epi-Doxorubicin"", 'Pidorubicin', 'Epirubicin free base', 'WP 697', 'CCRIS 2261', 'HSDB 6962', 'Epirubicin (INN)', 'NSC-256942', 'UNII-3Z8479ZZ5X', 'BRN 1445813', 'CHEBI:47898', '3Z8479ZZ5X', ""4' Epi Adriamycin"", 'NSC 256942', '(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione', 'DTXSID0022987', 'Epirubicine [French]', 'Epirubicina [Spanish]', 'Epirubicinum (Latin)', 'IMI 28', '56420-45-2 (FREE BASE)', 'EPIRUBICIN [INN]', 'Epirubicine (INN-French)', 'Epirubicinum (INN-Latin)', 'Epirubicin [INN:BAN]', 'Epirubicina (INN-Spanish)', 'Pidorubicine (INN-French)', 'Pidorubicinum (INN-Latin)', 'Pidorubicina (INN-Spanish)', ""4'-Epi-DXR"", '(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-beta-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-', ""4' Epiadriamycin"", ""4' Epidoxorubicin"", '(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-(methyloxy)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside', '(8S,10S)-10-(((2R,4S,5R,6S)-4-Amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', 'Farmorubicin (TN)', ""4' Epi Doxorubicin"", 'NSC256942', ""4' Epi DXR"", 'Epi-doxorubicin', 'DM6', 'Epi DX', 'Pidorubicinum (Latin)', 'Acid, 8', 'EPIRUBICIN [MI]', ""4'-epi DX"", 'EPIRUBICIN [HSDB]', 'EPIRUBICIN [VANDF]', 'CHEMBL417', 'SCHEMBL8582', 'EPIRUBICIN [WHO-DD]', '(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-', 'DTXCID202987', 'BDBM43839', 'L01DB03', 'DM2', 'DB00445', 'NCGC00263918-04', 'NCGC00263918-08', '(7S,9R)-7-[(2S,4S,5R,6S)-4-Amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '10-((3-amino-2,3,6-trideoxy-beta-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-(8S-cis)-5,12-naphthacenedione', 'HY-13624', 'SBI-0206890.P001', 'NS00069619', 'D07901', 'AB00698552-11', 'AB00698552-13', 'AB00698552-14', 'AB00698552_15', 'AB00698552_16', 'EN300-7410311', 'A831042', 'Q425122', 'BRD-K04548931-003-16-5', '(1S,3S)-3-GLYCOLOYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-ARABINO-HEXOPYRANOSIDE', '(1S,3S)-3-GLYCOLOYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-alpha-L-ARABINO-HEXOPYRANOSIDE', '(7S,9S)-7-[(2R,4S,5R,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S-cis)-10-((3-Amino-2,3,6-trideoxy-beta-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione', '3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl-3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside', '5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, (8S-CIS)-', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-beta-L-arabino-hexopyranosyl)oxy-7,8,9,10-tetrahydro -6,8,(8S-cis)-', '5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)-', '5,12-Naphthacenedione,10-[(3-amino-2,3,6-trideoxy-a-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-', 'EPIRUBICIN(Hydrochloride form)', '56390-09-1', 'Epirubicin (hydrochloride)', 'Epirubicin hydrochloride', 'Pharmorubicin', 'Epirubicin HCl', 'Farmorubicina', 'IMI-28', ""4'-Epidoxorubicin hydrochloride"", 'Epirubicin Ebewe', 'NSC-759195', 'MLS001401404', 'WP-697', '22966TX7J5', ""4'-epi-Adriamycin hydrochloride"", 'SMR000466308', '56390-09-1 (HCl)', '(8S,10S)-10-(((2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', 'Epirubitec', ""4'-epi-Adriamycin"", 'Epidoxorubicin hydrochloride', '(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', 'CCRIS 4477', 'EINECS 260-145-2', 'UNII-22966TX7J5', 'Ellence (TN)', 'Epirubicin hydrochlorid', ""4'-epidoxorubicin HCl"", 'CPD000466308', 'Epirubicin hydrochloride [USAN:USP:JAN]', 'E-ADM', ""4'-epi-DX"", 'SCHEMBL3165', '(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside hydrochloride', 'MLS000759412', '4-Epidoxorubicin hydrochloride', 'EPIRUBICIN HCL [VANDF]', 'CHEMBL1200981', 'DTXSID50860297', 'Pharmakon1600-01505708', 'AMY10308', 'EX-A2654', ""Epirubicin HCl (4'-epidoxorubicin)"", 'EPIRUBICIN HYDROCHLORIDE [MI]', 'HY-13624A', 'MFCD00941448', 'NSC759195', 's1223', 'Epirubicin hydrochloride (JP17/USP)', 'EPIRUBICIN HYDROCHLORIDE [JAN]', 'BCP9000651', 'CCG-100950', 'CS-1773', 'EPIRUBICIN HYDROCHLORIDE [USAN]', 'NC00200', 'EPIRUBICIN HYDROCHLORIDE [MART.]', 'EPIRUBICIN HYDROCHLORIDE [USP-RS]', 'EPIRUBICIN HYDROCHLORIDE [WHO-DD]', '(8S-cis)-10-((3-Amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxynaphthacene-5,12-dione hydrochloride', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S-cis)-', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-arabinohexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S,10S)-', 'AS-75323', 'Epirubicin hydrochloride, >=90% (HPLC)', 'E0840', 'EPIRUBICIN HYDROCHLORIDE [ORANGE BOOK]', 'D02214', 'D83113', 'EPIRUBICIN HYDROCHLORIDE [EP MONOGRAPH]', 'EPIRUBICIN HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000763557', 'Q-101406', 'SR-01000763557-3', 'Q27253634', 'Epirubicin hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Epirubicin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Epirubicin hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(1S,3S)-3-GLYCOLOYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-ARABINO-HEXOPYRANOSIDE HYDROCHLORIDE', '(8S,10S)-10-(((2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dionehydrochloride', '(8S,10S)-10-((2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', '(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride', '5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, HYDROCHLORIDE, (8S-CIS)-', '5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, hydrochloride (1:1), (8S,10S)-', ""4'-Epidoxorubicin (hydrochloride)"", 'Epirubicin', 'Epirubicin (hydrochloride)', '56390-09-1']"	543.174061	-1.714189999999998	both	mcebio	pluskal_mce_1D1_O12_id
ZDSNJSQTPLXCSG-UHFFFAOYSA-N	ZDSNJSQTPLXCSG	COc1cc2c(cc1)cc(-c1c(-c3ccncc3)nc(-c3c(C)cc(S(C)(=O)=O)cc3)n1C)cc2	COc1cc2c(cc1)cc(-c1c(-c3ccncc3)nc(-c3c(C)cc(S(C)(=O)=O)cc3)n1C)cc2	SB-633825	['SB-633825', '956613-01-7', 'CHEMBL237571', '4-[5-(6-methoxynaphthalen-2-yl)-1-methyl-2-(2-methyl-4-methylsulfonylphenyl)imidazol-4-yl]pyridine', '4-{5-(6-Methoxynaphthalen-2-Yl)-1-Methyl-2-[2-Methyl-4-(Methylsulfonyl)phenyl]-1h-Imidazol-4-Yl}pyridine', '4-(5-(6-Methoxynaphthalen-2-yl)-1-methyl-2-(2-methyl-4-(methylsulfonyl)phenyl)-1H-imidazol-4-yl)pyridine', 'R09', 'GTPL8642', 'HMS3303C05', 'HMS3305L08', 'BDBM50221358', 'NSC756460', 'AKOS040742617', 'NSC-756460', 'NCGC00241954-01', 'MS-28998', 'HY-108333', 'CS-0028361', 'AB01092334-01', 'Q27088732', '4-[2-(4-methanesulfonyl-2-methyl-phenyl)-5-(6-methoxy-naphthalen-2-yl)-1-methyl-3H-imidazol-4-yl]-pyridine', 'J3.496.862D', 'SB-633825', 'SB-633825', '956613-01-7']	483.161663	3.4962100000000023	positive	mcebio	pluskal_mce_1D1_O12_id
YDOATJUIIFWTKQ-UHFFFAOYSA-N	YDOATJUIIFWTKQ	CN(CCc1nc2ccccc2n1CC(=O)Nc1cc2c(cc1)CCC2)C(=O)c1ccccc1	CN(CCc1nc2ccccc2n1CC(=O)Nc1cc2c(cc1)CCC2)C(=O)c1ccccc1	GSK717	['GSK717', '1595278-21-9', 'CHEMBL3321857', 'N-(2-(1-(2-((2,3-Dihydro-1H-inden-5-yl)amino)-2-oxoethyl)-1H-benzo[d]imidazol-2-yl)ethyl)-N-methylbenzamide', 'N-[2-[1-[2-(2,3-Dihydro-1H-inden-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-N-methylbenzamide', 'SCHEMBL22635856', 'EX-A4662', 'BDBM50044275', 'AKOS040756388', 'MS-28231', 'HY-136555', 'CS-0131154', 'F88720', 'GSK-717', 'GSK717', 'GSK717', '1595278-21-9']	452.221226	3.4505300000000023	both	mcebio	pluskal_mce_1D1_O12_id
RYHDIBJJJRNDSX-MCGLQMIESA-N	RYHDIBJJJRNDSX	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Hederacoside C	['Hederacoside C', 'Kalopanaxsaponin B', '14216-03-6', 'Akeboside Sth', 'Hederoside H1', 'Tauroside H2', 'Glycoside L-H2', 'Pericarsaponin Pk', 'Tauroside St-H2', 'Akebia saponin PK', 'Pulsatilla saponin F', 'UNII-2608B2L1BQ', 'CHEBI:69371', 'Kizuta saponin K(12)', 'EINECS 238-072-2', '2608B2L1BQ', 'Kizuta Saponin K12', 'Olean-12-en-28-oic acid, 3- ((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta,4alpha)-', 'hederagenin 3-O-alpha-L-rhamnopyranosyl-(1->2)-O-alpha-L-arabinopyranoside 28-O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl ester', 'Olean-12-en-28-oic acid, 3-((2-O-(6-deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1.4)-O-beta-d-glucopyranosyl-(1.6)-beta-d-glucopyranosyl ester, (3beta,4alpha)-', 'Hederacol', 'Akebiasaponin PK', 'Hederacaucaside D', 'Astrantiasaponin H', 'Pulsatillasaponin F', '6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-((3beta)-3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-28-yl)-beta-D-glucopyranose', '6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose', 'Kalopanax saponin B', 'Pericarpsasaponin Pk', 'Pulsatillasaponin II', 'HEDERACOSIDE C with HPLC', 'SCHEMBL2997243', 'CHEMBL1910840', 'Hederasaponin C (Hederacoside C)', 'DTXSID701317445', 'HY-N0253', 'MFCD00198062', 'AKOS037514687', 'CCG-270660', 'CS-5691', 'AC-34096', 'NS00093705', 'S3919', 'Q27137710', 'OLEAN-12-EN-28-OIC ACID, 3- ((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)- .ALPHA.-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, O-6-DEOXY-.ALPHA.-L- MANNOPYRANOSYL-(1-4)-O-.BETA.-D-GLUCOPYRANOSYL-(1-6)-.BETA.-D- GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-', 'Olean-12-en-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta,4alpha)-', 'Hederacoside C', 'Hederacoside C', '14216-03-6']	1220.618983	-2.5443999999999893	both	mcebio	pluskal_mce_1D1_O12_id
CTGVBHDTGZUEJZ-UHFFFAOYSA-N	CTGVBHDTGZUEJZ	CC(C)(O)CCc1c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c(O)cc1O	CC(C)(O)CCc1c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c(O)cc1O	Noricaritin	['Noricaritin', '5240-95-9', 'NOR-ICARITIN', '3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)chromen-4-one', '3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4h-chromen-4-one', 'SCHEMBL4213916', 'AMY13652', 'HY-N1413', 'LMPK12111982', 'AKOS037515456', 'AC-34647', 'MS-26006', 'CS-0016837', 'FT-0698528', 'Noricaritin', 'Noricaritin', '5240-95-9']	372.120903	1.1729999999999996	positive	mcebio	pluskal_mce_1D1_O13_id
PNDKCRDVVKJPKG-WHERJAGFSA-N	PNDKCRDVVKJPKG	CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc([S+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1	CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1	Cenicriviroc	['Cenicriviroc', '497223-25-3', 'TBR-652', 'TAK-652', 'TBR652', 'TBR 652', '15C116UA4Y', '497223-25-3 (free base)', '(S,E)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-N-(4-(((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydrobenzo[b]azocine-5-carboxamide', '(-)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-n-(4-(((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide', 'CVC', 'TAK 652', 'TAK652', 'cenicrivirocum', 'Cenicriviroc [INN]', 'Cenicriviroc (USAN/INN)', 'Cenicriviroc [USAN:INN]', 'CENICRIVIROC [USAN]', 'CENICRIVIROC [WHO-DD]', 'UNII-15C116UA4Y', 'SCHEMBL3157748', 'SCHEMBL3157768', 'CHEMBL2110727', 'TBR-652TAK-652', 'CHEBI:149636', 'AMY12051', 'EX-A1608', 'TAK-652; TBR-652', 'BDBM50306033', 'BDBM50422828', 'MFCD28502076', 's8512', 'AKOS027250788', 'CS-6148', 'DB11758', '8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-(4-((S)-((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1-benzazocine-5-carboxamide', 'AC-31368', 'AS-35184', 'BC179068', 'HY-14882', 'D09878', 'Q5058846', '(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-(4-{(S)-[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl}phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide', '(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide', '(S)-8-(4-(2-BUTOXYETHOXY)PHENYL)-1-(2-METHYLPROPYL)-N-(4-(((1-PROPYL-1H-IMIDAZOL-5- YL)METHYL)SULFINYL)PHENYL)-1,2,3,4-TETRAHYDRO-1-BENZAZOCINE-5-CARBOXAMIDE', '1-BENZAZOCINE-5-CARBOXAMIDE, 8-(4-(2-BUTOXYETHOXY)PHENYL)-1,2,3,4-TETRAHYDRO-1-(2- METHYLPROPYL)-N-(4-((S)-((1-PROPYL-1H-IMIDAZOL-5-YL)METHYL)SULFINYL)PHENYL)-', '1-Benzazocine-5-carboxamide, 8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-(4-((S)-((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-', '1-Benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-, (5E)-', '8-(4-(2-(BUTOXY)ETHOXY)PHENYL)-1-(2-METHYLPROPYL)-N-(4-((S)-((1-PROPYL-1H-IMIDAZOL-5-YL)METHYL)SULFINYL)PHENYL)-1,2,3,4-TETRAHYDRO-1-BENZAZOCINE-5-CARBOXAMIDE', '(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide', 'Cenicriviroc', 'Cenicriviroc', '497223-25-3']	696.370927	6.920620000000008	positive	mcebio	pluskal_mce_1D1_O13_id
JWCSIUVGFCSJCK-LIUKBUMOSA-N	JWCSIUVGFCSJCK	COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21	7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID	['7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-[[(2R)-2-Carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Prestwick3_000819', 'SCHEMBL49017', 'BSPBio_000717', 'BPBio1_000789', 'CHEMBL519374', 'CHEBI:94604', 'HY-B1484A', 'AKOS040744841', 'DB04342', 'PD006291', 'CS-0013700', 'NS00069354', 'BRD-K40831222-304-01-3', 'Q27095155', '64953-12-4', 'Moxalactam (sodium salt)', 'Shionogi 6059S', 'Moxalactam Sodium', 'Antibiotic 6059-S', 'disodium;(6R,7R)-7-[[(2R)-2-carboxylato-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'LY 127935', '6059S', 'C20H18N6Na2O9S', 'MoxalactamSodium', 'EINECS 265-288-4', 'C20-H18-N6-O9-S.2Na', 'MOXALACTAMSODIUMSALT', 'CHEMBL4303378', 'HMS2097D19', 'HMS3714D19', 'AKOS016010049', 'CCG-220819', 'Latamoxef (sodium); Lamoxactam (sodium); LY-127935 (sodium)', '7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID', 'Moxalactam (sodium salt)', '64953-12-4']	520.101247	-1.7528299999999974	missing	mcebio	pluskal_mce_1D1_O13_id
UJVLDDZCTMKXJK-WNHSNXHDSA-N	UJVLDDZCTMKXJK	CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1	C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1	CANRENONE	"['CANRENONE', '976-71-6', 'Aldadiene', 'Phanurane', 'SC-9376', 'Spironolactone metabolite m1', 'DTXSID3045930', '78O20X9J0U', 'Canrenone (USAN)', '17-Hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic acid gamma-lactone', 'MFCD00071735', 'NSC-261713', ""(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione"", 'Luvion', 'CANRENONE [USAN]', 'NSC 261713', 'Aldadiene (VAN)', ""(1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-6',8'-diene-5,5'-dione"", ""(10R,13S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione"", 'DTXCID1025930', 'Canrenonum', 'Canrenona', 'Canrenone [USAN:INN]', 'Canrenonum [INN-Latin]', 'Canrenona [INN-Spanish]', 'CAS-976-71-6', 'SMR000539206', '11614 R. P.', 'EINECS 213-554-5', 'BRN 0046602', 'Aldadiene;SC9376;SC14266', 'UNII-78O20X9J0U', '11614 R.P', '20-Spiroxa-4,6-diene-3,21-dione', 'NCGC00095148-01', 'SC9376', 'CANRENONE [INN]', 'CANRENONE [MI]', '17alpha-(2-Carboxyethyl)-17beta-hydroxyandrosta-4,6-dien-3-one lactone', 'CANRENONE [MART.]', 'EC 213-554-5', 'CANRENONE [WHO-DD]', 'SCHEMBL19560', '5-17-11-00476 (Beilstein Handbook Reference)', 'MLS001163777', 'MLS001304014', 'MLS001304154', 'Canrenone, >=97% (HPLC)', 'CHEMBL1463345', 'CHEBI:135445', 'Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, .gamma.-lactone (17.alpha.)-', 'UJVLDDZCTMKXJK-WNHSNXHDSA-N', 'HMS2090K21', 'HMS2870D16', 'HMS3715A05', 'BCP10925', 'HY-B1438', 'Tox21_111451', '(17a)-17-Hydroxy-3-oxopregna-4', 's5273', 'AKOS005622473', 'Tox21_111451_1', '6-diene-21-carboxylic acid ?-lactone', 'AC-1323', 'CCG-220962', 'DB12221', 'SC14266', '17alpha-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone', 'Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone (17alpha)-', 'NCGC00263479-01', 'NCGC00263479-02', 'NCGC00263479-06', 'AS-13160', 'RP-11614', '6,7-Dehydro-7a-desthioacetylspironolactone', 'CS-0013142', 'NS00010904', 'D03363', 'D95826', 'EN300-123063', 'SPIRONOLACTONE IMPURITY F [EP IMPURITY]', 'AB00825212-04', 'AB00825212-06', 'SR-01000813823', 'Q5033475', 'SR-01000813823-2', '17b-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid', 'Z1546624239', 'Canrenone, European Pharmacopoeia (EP) Reference Standard', '17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid lactone', '17a-(2-Carboxyethyl)-17b-hydroxyandrosta-4,6-dien-3-one lactone', '(17?)-17-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid ?-lactone', '17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid g-lactone', ""3'-(3-Oxo-17b-hydroxyandrosta-4,6-dien-17a-yl)-propionic acid lactone"", '3-(17b-Hydroxy-3-oxoandrosta-4,6-dien-17a-yl)propionic acid g-lactone', '3-(17b-Hydroxy-3-oxoandrosta-4,6-dien-17a-yl)propionic acid lactone', '3-(3-Oxo-17b-hydroxy-4,6-androstadien-17a-yl)propionic acid g-lactone', '2R)-3,4-DIHYDRO-5H-SPIRO(ANDROST-4,6-DIENE-17,2-FURAN)-3,5-DIONE', ""3',4'-Dihydrospiro[androst-4,6-diene-17,2'(5'H)-furan]-3,5'-dione (Canrenone)"", 'Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, g-lactone,(17a)-', ""(1R,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione"", ""(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3',4',8,9,10,11,12,13,14,15,16-dodecahydro-5'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H)-dione"", ""(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-1,8,9,10,11,12,13,14,15,16-decahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione"", 'BBL010921', 'STK801874', ""(2'R)-3',4'-Dihydro-5'H-spiro[androst-4,6-diene-17,2'-furan]-3,5'-dione (Canrenone)"", ""(2'R,8R,9S,10R,13S,14S)-10,13-dimethyl-1,8,9,10,11,12,13,14,15,16-decahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione"", 'Aldadiene; SC9376; SC14266', 'CANRENONE', 'Canrenone', '976-71-6']"	340.203845	4.370100000000003	missing	mcebio	pluskal_mce_1D1_O13_id
NRUKOCRGYNPUPR-QBPJDGROSA-N	NRUKOCRGYNPUPR	COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	teniposide	"['teniposide', '29767-20-2', 'Vumon', 'Vehem', 'VM-26', 'VM26', 'NSC 122819', 'NSC-122819', 'Teniposidum', 'Teniposido', 'Teniposide (Vumon)', 'Teniposidum [INN-Latin]', 'Teniposido [INN-Spanish]', 'VM 26', ""4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-2-thenylidene-beta-D-glucopyranoside)"", '957E6438QA', 'HSDB 6546', '5-[[(6R)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one', 'Vee M-26', ""4'-Demethylepipodophyllotoxin 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside)"", ""Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside)"", 'Teniposide [USAN]', 'NSC122819', ""(5R,5aR,8aR,9S)-9-(((2R,4aR,6R,7R,8R,8aS)-7,8-Dihydroxy-2-(thiophen-2-yl)hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", 'CCRIS 2058', 'EINECS 249-831-2', 'DTXSID8023638', ""4'-Dimethyl-9-(4,6-O-2-thenyid)-epipodophyllotoxin"", 'Epidophyllotoxin', 'Teniposide [USAN:INN:BAN]', ""4'-Demethylepipodophyllotoxin-beta-D-thenylidine glucoside"", 'MFCD00866516', ""4'-Demethyl-epipodophyllotoxin-beta-D-thenylidene-glucoside"", 'UNII-957E6438QA', '(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one', 'Teniposide- Bio-X', ""Epipodophyllotoxin-beta-D-thenylidene-glucoside, 4'-demethyl-"", 'TENIPOSIDE [MI]', 'TENIPOSIDE [INN]', 'TENIPOSIDE [HSDB]', 'TENIPOSIDE [IARC]', 'TENIPOSIDE [VANDF]', 'SCHEMBL3908', 'TENIPOSIDE [MART.]', ""4'-Demethyl 1-O-(4,6-O,O-(2-thenylidene)-beta-D-glucopyranosyl)epipodophyllotoxin"", 'TENIPOSIDE [USP-RS]', 'TENIPOSIDE [WHO-DD]', ""(5R-(5alpha,5abeta,8aalpha,9beta(R*)))-5,8,8a,9-Tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-((4-6-O-(2-thienylmethylene)-beta-D-glucopyranosyl)oxy)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one"", 'CHEMBL452231', 'GTPL6843', 'TENIPOSIDE [ORANGE BOOK]', ""4'-DEMETHYLEPIPODOPHYLLOTOXIN 9-(4,6-O-(R)-2-THENYLIDENE-.BETA.-D-GLUCOPYRANOSIDE)"", 'TENIPOSIDE [USP MONOGRAPH]', 'BDBM50248198', 'NSC758255', 's1787', 'AKOS015896073', 'CCG-270335', 'CS-1366', 'DB00444', 'KS-5147', 'NSC-758255', 'BT164452', ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-((4,6-O-((R)-2-thienylmethylene)-beta-D-glucopyranosyl)oxy)-, (5R,5aR,8aR,9S)-"", ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-((4,6-O-(2-thienylmethylene)-beta-D-glucopyranosyl)-oxy)-, (5R-(5alpha,5abeta,8aalpha,9beta(R*)))-"", 'HY-13761', 'NS00069819', 'AB01274729-01', 'AB01274729_02', 'EN300-7481406', 'Q417555', '-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside', '(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one', '(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one', ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-9-((4,6-O-(2-THIENYLMETHYLENE)-.BETA.-D-GLUCOPYRANOSYL)-OXY)-, (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.,9.BETA.(R*)))"", ""Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-[(R)-2-thienylmethylene]-.beta.-D-glucopyranosyl]oxy]-, (5R,5aR,8aR,9S)-"", 'teniposide', 'Teniposide', '29767-20-2']"	656.156362	0.2220100000000003	both	mcebio	pluskal_mce_1D1_O13_id
UUROSJLZNDSXRF-UHFFFAOYSA-N	UUROSJLZNDSXRF	COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O	COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O	ITX-5061 free base	['ITX-5061 free base', '848144-15-0', 'ITX 5061 free base', 'RDD1D7O9YX', 'CHEMBL1208829', 'N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide', 'N-(5-(tert-Butyl)-2-methoxy-3-(methylsulfonamido)phenyl)-2-(4-(2-morpholinoethoxy)naphthalen-1-yl)-2-oxoacetamide', 'UNII-RDD1D7O9YX', 'KC-706 FREE BASE', 'SCHEMBL1598868', 'DTXSID00233876', 'UUROSJLZNDSXRF-UHFFFAOYSA-N', 'BDBM50323654', 'AKOS025158440', 'SB17514', '1-Naphthaleneacetamide, N-(5-(1,1-dimethylethyl)-2-methoxy-3-((methylsulfonyl)amino)phenyl)-4-(2-(4-morpholinyl)ethoxy)-alpha-oxo-', 'BRD-K76911699-001-01-6', 'BRD-K76911699-001-02-4', 'Q27288066', '1-NAPHTHALENEACETAMIDE, N-(5-(1,1-DIMETHYLETHYL)-2-METHOXY-3-((METHYLSULFONYL)AMINO)PHENYL)-4-(2-(4-MORPHOLINYL)ETHOXY)-.ALPHA.-OXO-', 'N-(5-tert-butyl-2-methoxy-3-(methylsulfonamido)phenyl)-2-(4-(2-morpholinoethoxy)naphthalen-1-yl)-2-oxoacetamide', 'N-(5-tert-Butyl-3-methanesulfonylamino-2-methoxy-phenyl)-2-[4-(2-morpholin-4-yl-ethoxy)-naphthalen-1-yl]-2-oxo-acetamide', 'ITX-5061', 'N-[3-[[2-[4-(2-Morpholinoethoxy)naphthalene-1-yl]-2-oxoacetyl]amino]-2-methoxy-5-tert-butylphenyl]methanesulfonamide', 'N-{5-(tert-butyl)-2-methoxy-3-[(methylsulfonyl)amino]phenyl}-2-[4-(2-morpholinoethoxy)-1-naphthyl]-2-oxoacetamide', '1252679-52-9', 'ITX5061', 'UNII-J4RA8K2Q2A', 'ITX 5061', 'J4RA8K2Q2A', 'ITX-5061 HCl', 'KC706', 'KC-706', 'N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide;hydrochloride', '1-Naphthaleneacetamide, N-(5-(1,1-dimethylethyl)-2-methoxy-3-    ((methylsulfonyl)amino)phenyl)-4-(2-(4-morpholinyl)ethoxy)-alpha-oxo-,     hydrochloride (1:1)', 'CHEMBL3402567', 'BCP30784', 'EX-A4531', 'HY-19900', 'MS-30777', 'CS-0016951', 'Q27281205', '1-NAPHTHALENEACETAMIDE, N-(5-(1,1-DIMETHYLETHYL)-2-METHOXY-3-((METHYLSULFONYL)AMINO)PHENYL)-4-(2-(4-MORPHOLINYL)ETHOXY)-.ALPHA.-OXO-, HYDROCHLORIDE (1:1)', 'ITX-5061 hydrochloride ; ITX 5061 HCl ; ITX506 HCl pound>>ITX5061 hydrochloride pound>>ITX 5061 hydrochloride', 'ITX-5061 free base', 'ITX5061', '1252679-52-9']	583.235222	1.825920000000001	both	mcebio	pluskal_mce_1D1_O13_id
GHJWNRRCRIGGIO-UHFFFAOYSA-N	GHJWNRRCRIGGIO	O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1	O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1	Fosfluconazole	['Fosfluconazole', '194798-83-9', 'Prodif', 'UK-292,663', '3JIJ299EWH', '[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate', 'Fluconazole dihydrogen phosphate', 'DTXSID3048601', 'CHEBI:31634', '2-(2,4-difluorophenyl)-1,3-di(1h-1,2,4-triazol-1-yl)propan-2-yl dihydrogen phosphate', 'NCGC00182029-01', 'Procif', 'UK-292663', '1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-((1H-1,2,4-triazol-1-yl)methyl)ethyl dihydrogen phosphate', 'Fosfluconazole [INN]', 'Fosfluconazole [INN:BAN]', 'UNII-3JIJ299EWH', '1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-[(1H-1,2,4-triazol-1-yl)methyl]ethyl dihydrogen phosphate', 'Fosfluconazole(INN)', 'Prodif (TN)', 'UK 292663', 'Fosfluconazole (JAN/INN)', 'FOSFLUCONAZOLE [JAN]', 'SCHEMBL378428', 'FOSFLUCONAZOLE [MART.]', 'FOSFLUCONAZOLE [WHO-DD]', 'CHEMBL1908301', 'DTXCID6028527', 'GHJWNRRCRIGGIO-UHFFFAOYSA-N', 'AMY38821', 'BCP09246', 'Tox21_112934', 's6467', 'AKOS027322694', 'CS-6032', 's11263', 'HY-100666', 'CAS-194798-83-9', 'FLUCONAZOLE DIHYDROGEN PHOSPHATE ESTER', 'D01429', 'FLUCONAZOLE DIHYDROGEN PHOSPHATE ESTER [MI]', 'Q1439361', '2-(2,4-difluorophenyl)-1,3-bis(1h-1,2,4-triazol-1-yl)-2-propyl dihydrogen phosphate', '2,4-DIFLUORO-.ALPHA.,.ALPHA.-BIS(1H-1,2,4-TRIAZOL-1-YLMETHYL)BENZYL ALCOHOL, DIHYDROGEN PHOSPHATE (ESTER)', '2,4-Difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol, dihydrogen phosphate (ester)', 'Phosfluconazole', 'MFCD28978011', 'A13990', 'Fosfluconazole', 'Fosfluconazole', '194798-83-9']	386.070396	0.79809	both	mcebio	pluskal_mce_1D1_O13_id
LEQAKWQJCITZNK-AXHKHJLKSA-N	LEQAKWQJCITZNK	COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC	Thiocolchicoside	['Thiocolchicoside', '602-41-5', 'Coltramyl', 'Musco-ril', 'Coltrax', 'T1X8S697GT', 'DTXSID5045330', 'Thiocolchicoside (INN)', 'Colchicoside, 10-thio-', 'THIOCOLCHICOSIDE [INN]', 'Tiocolchicoside', 'Tiocolchicosido', 'Thiocolchicosidum', '2-10-Di(demethoxy)-2-glucosyloxy-10-methylthiocolchicine', '10-Thiocolchicoside', 'R. 271', 'Tiocolchicoside [DCIT]', 'NSC 147755', 'Thiocolchicoside [INN:DCF]', 'UNII-T1X8S697GT', 'Thiocolchicosidum [INN-Latin]', 'Tiocolchicosido [INN-Spanish]', 'NSC-147755', 'Coltramyl (TN)', 'NCGC00016519-01', 'CAS-602-41-5', 'EINECS 210-017-7', 'BRN 0072205', 'SCHEMBL240410', 'CHEMBL213907', 'DTXCID3025330', 'THIOCOLCHICOSIDE [MART.]', 'CHEBI:94557', 'THIOCOLCHICOSIDE [WHO-DD]', 'BDBM233193', 'HMS3713L19', 'HMS3886E11', 'HY-N0301', 'Thiocolchicoside, >=98% (HPLC)', 'Tox21_110470', 'MFCD07995056', 's5049', 'AKOS016010119', 'CCG-220539', 'DB11582', 'AC-34475', 'Acetamide, N-(3-(beta-D-glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-, (S)-', 'AS-14082', 'CS-0008802', 'D07276', 'A914515', 'Q-201823', 'BRD-K26619122-001-01-3', 'Thiocolchicoside crystallised from ethanol, EuropePharmacopoeia (EP) Reference Standard', 'Thiocolchicoside for system suitability, EuropePharmacopoeia (EP) Reference Standard', 'N-[(7S)-1,2-dimethoxy-10-(methylthio)-9-oxo-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide', 'Miorel', 'NSC147755', '2-Demethoxy-2-glucosidoxythiocolchicine', 'N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide', '10-thio-Colchicoside', 'BRN0072205', '(s)-(methylthio)-9-oxobenzo(a)heptalen-7-yl)', 'Thiocolchicoside', 'Thiocolchicoside', '602-41-5']	563.182517	-0.3297899999999973	both	mcebio	pluskal_mce_1D1_O13_id
XHYKDXOCUIJBHL-UHFFFAOYSA-N	XHYKDXOCUIJBHL	Cc1cc(C)c(CNC(=O)c2c(C)n(Cc3ccc(C(F)(F)F)cc3)cc2C)c(=O)[nH]1	Cc1cc(C)c(CNC(=O)c2c(C)n(Cc3ccc(C(F)(F)F)cc3)cc2C)c(=O)[nH]1	DM-01	['DM-01', 'N-[(4,6-Dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide', 'XHYKDXOCUIJBHL-UHFFFAOYSA-N', 'MS-27675', 'HY-131246', 'CS-0131738', '2355280-00-9', 'DM-01', 'DM-01', '2355280-00-9']	431.182062	4.869390000000004	positive	mcebio	pluskal_mce_1D1_O13_id
UIKROCXWUNQSPJ-VIFPVBQESA-N	UIKROCXWUNQSPJ	CN1C(=O)CCC1c1cnccc1	CN1C(=O)CC[C@H]1c1cnccc1	cotinine	['cotinine', '(-)-Cotinine', '486-56-6', '(S)-Cotinine', 'Cotinina', 'Cotininum', '(S)-(-)-Cotinine', 'Cotinine [INN]', 'Cotinine (-)', '(S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one', 'S-(-)-Cotinine', '(5S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one', '(S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone', '2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (5S)-', 'NIH 10498', 'DTXSID1047576', 'CHEBI:68641', '(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one', 'K5161X06LL', 'MFCD00077696', '(-)-Cotinine 100 microg/mL in Acetonitrile', '(S)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone', 'S(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidone', '(5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one', 'DTXCID9027576', 'BRD4010', 'BRD-4010', '(5S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one ((-)-Cotinine)', '2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (S)-', 'SMR000449278', 'Cotininum [INN-Latin]', 'SR-01000075768', 'Cotinina [INN-Spanish]', 'UNII-K5161X06LL', 'CCRIS 7625', 'HSDB 7805', 'NCGC00093739-04', 'CAS-486-56-6', 'Prestwick_134', 'EINECS 207-634-9', '(-)-Cotinine;(S)-Cotinine;NIH-10498', 'n-methyl-2-(3-pyridyl)-5-pyrrolidone', 'BRN 0083099', 'Spectrum_001984', 'COTININE [HSDB]', 'COTININE [MI]', 'Prestwick0_000082', 'Prestwick1_000082', 'Prestwick2_000082', 'Prestwick3_000082', 'Spectrum3_000700', 'Spectrum4_001793', 'Spectrum5_000465', 'bmse000577', '(-)-Cotinine, 98%', '(5S)-1-methyl-5-(3-pyridyl)pyrrolidin-2-one', '(5S)-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone', 'Lopac0_000285', 'SCHEMBL49060', 'BSPBio_000004', 'BSPBio_002459', 'KBioGR_002368', 'KBioSS_002550', '5-24-02-00504 (Beilstein Handbook Reference)', 'MLS000758262', 'MLS001423950', 'DivK1c_000861', 'SPECTRUM1500208', 'SPBio_001943', '(-)-Cotinine, >=98%', 'BPBio1_000006', 'CHEMBL578211', 'MEGxp0_001870', 'ACon1_000202', 'KBio1_000861', 'KBio2_002541', 'KBio2_005109', 'KBio2_007677', 'KBio3_001679', 'NINDS_000861', 'US8609708, 91 Cotinine', 'HMS1568A06', 'HMS1920A14', 'HMS2051A15', 'HMS2091G22', 'HMS2095A06', 'HMS2232F15', 'HMS3260J12', 'Pharmakon1600-01500208', '(-)-Cotinine, analytical standard', 'HY-B1178', 'Tox21_111219', 'Tox21_300615', 'Tox21_500285', 'BDBM50370573', 'NIH-10498', 'NSC756704', 's9339', 'AKOS007930814', 'Tox21_111219_1', '(-)-Cotinine 1.0 mg/ml in Methanol', 'CCG-100799', 'CS-4787', 'LP00285', 'NC00049', 'NSC-756704', 'SDCCGMLS-0066565.P001', 'SDCCGSBI-0050273.P004', 'IDI1_000861', 'NC01 - Nicotine and Cotinine in Urine', 'NCGC00093739-08', 'NCGC00093739-13', 'NCGC00093739-20', 'NCGC00254396-01', 'NCGC00260970-01', '1ST10040', 'AC-35718', 'AS-50387', 'NICOTINE IMPURITY C [EP IMPURITY]', 'SBI-0050273.P003', 'AM20061246', 'EU-0100285', 'NS00010263', 'S-(-)-Cotinine (1.0 mg/mL in Methanol)', 'C 5923', 'P10066', 'AB00053721_08', '(5S)-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one', 'A827581', 'NICOTINE RESINATE IMPURITY C [EP IMPURITY]', 'Q421177', 'SR-01000075768-1', 'SR-01000075768-5', 'SR-01000075768-6', '(-)-1-METHYL-5-(3-PYRIDYL)-2-PYRROLIDINONE', 'BRD-K94144010-001-04-8', 'BRD-K94144010-001-05-5', 'BRD-K94144010-001-09-7', 'NICOTINE DITARTRATE DIHYDRATE IMPURITY C [EP IMPURITY]', 'U5H', 'Nicotine EP Impurity C', 'NICOTINE IMPURITY C', 'BBL102262', 'STL556061', '(-)-Cotinine; (S)-Cotinine; NIH-10498', 'cotinine', 'Cotinine', '486-56-6']	176.094963	1.3201899999999998	positive	mcebio	pluskal_mce_1D1_O13_id
KTBSXLIQKWEBRB-UHFFFAOYSA-N	KTBSXLIQKWEBRB	N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1	N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1	Itacitinib	['Itacitinib', '1334298-90-6', 'INCB039110', 'INCB-039110', '2-(3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile', '2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile', 'Itacitinib (INCB39110)', 'Itacitinib(INCB039110)', 'INCB39110', '19J3781LPM', '2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile', '3-Azetidineacetonitrile, 1-(1-((3-fluoro-2-(trifluoromethyl)-4-pyridinyl)carbonyl)-4-piperidinyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-', '1651228-00-0', 'Itacitinib [USAN]', 'UNII-19J3781LPM', '2-(3-(4-(7H-Pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile', 'Examlpe 294 [WO2011112662]', 'ITACITINIB [INN]', 'Itacitinib (USAN/INN)', 'Itacitinib [USAN:INN]', 'ITACITINIB [WHO-DD]', 'Itacitinib; INCB039110', 'GTPL8364', 'SCHEMBL2396080', 'CHEMBL3622820', 'AMY1814', 'BDBM246868', 'INCB 39110', 'INCB-39110', 'BCP13794', 'EX-A1674', 'NSC792849', 'NSC796224', 'NSC801001', 's7812', 'AKOS027423693', 'AT16231', 'CCG-270017', 'CS-5593', 'DB12154', 'NSC-792849', 'NSC-796224', 'NSC-801001', 'SB13363', '{1-{1-[3-Fluoro-2-(trifluoromethyl)isonicotinoyl]piperidin-4-yl}-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile', '1-[1-[[3-Fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', 'AC-29031', 'AS-75259', 'HY-16997', 'NS00073397', 'D10944', 'US10053465, 7', 'A902364', 'Q27891174', 'INCB39110;INCB-39110;INCB 39110; INCB039110; INCB-039110; INCB 039110', '(1-(1-(3-FLUORO-2-(TRIFLUOROMETHYL)PYRIDINE- 4-CARBONYL)PIPERIDIN-4-YL)-3-(4-(7H-PYRROLO(2,3-D)PYRIMIDIN- 4-YL)-1H-PYRAZOL-1-YL)AZETIDIN-3-YL)ACETONITRILE', '{1-{1-[3-Fluoro-2- (trifluoromethyl) isonicotinoyl] piperidin-4- yl}-3-[4-(7H- pyrrolo[2,3- d]pyrimidin-4-yl)- 1H-pyrazol-1- yl]azetidin-3- yl}acetonitrile', '1-[1-[[3-Fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile;Itacitinib', '2-(3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)-isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile', 'S4R', 'C26H23F4N9O', 'A14390', 'INCB039110;INCB-039110;INCB 039110', '1334302-63-4', 'Itacitinib adipate', 'INCB039110 adipate', 'Itacitinib adipate [USAN]', 'INCB-039110 adipate', 'XZG407XE0Y', '3-azetidineacetonitrile,1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(1h-pyrrolo[2,3-b]pyridin-4-yl)-1h-pyrazol-1-yl]-,hexanedioicacidsalt', '2-(3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile adipate', '2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;hexanedioic acid', '3-azetidineacetonitrile, 1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(1h-pyrrolo[2,3-b]pyridin-4-yl)-1h-pyrazol-1-yl]-,hexanedioic acid salt', 'UNII-XZG407XE0Y', 'SCHEMBL2392474', 'CHEMBL3707409', 'Itacitinib adipate (JAN/USAN)', 'ITACITINIB ADIPATE [JAN]', 'EX-A2204', 'ITACITINIB ADIPATE [WHO-DD]', 'HY-16997A', 'SB13364', 'AC-35978', 'MS-31160', 'CS-0040822', 'D10945', 'A903004', 'Q27294071', '(1-(1-(3-Fluoro-2-(trifluoromethyl)pyridine-4-carbonyl)piperidin-4-yl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile monohexanedioate', '2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)-isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile adipic acid salt', 'Itacitinib', 'Itacitinib adipate', '1334302-63-4']	553.196169	2.685820000000001	both	mcebio	pluskal_mce_1D1_O14_id
YKOPWPOFWMYZJZ-PRIAQAIDSA-N	YKOPWPOFWMYZJZ	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Echinocystic acid	['Echinocystic acid', '510-30-5', 'CHEBI:4747', 'L4DUW10YOF', 'CHEMBL230128', '(3beta,16alpha)-3,16-Dihydroxyolean-12-en-28-oic acid', 'UNII-L4DUW10YOF', 'Albizziagenin', 'Echinocystic-acid', '(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', '3,16-dihydroxyolean-12-en-28-oic acid', 'EINECS 208-112-3', 'Echinocystic acid, >=95%', 'SCHEMBL42864', 'DTXSID70965278', '(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', 'HY-N0271', 'BDBM50235152', 'MFCD00017295', 's3837', 'AKOS032962084', 'CCG-269473', 'CS-5397', 'NS00044018', 'C08942', 'Q27106464', 'Z3251707616', '(3.beta.,16.alpha.)-3,16-Dihydroxyolean-12-en-28-oic acid', 'OLEAN-12-EN-28-OIC ACID, 3.BETA.,16.ALPHA.-DIHYDROXY-', 'OLEAN-12-EN-28-OIC ACID, 3,16-DIHYDROXY-, (3.BETA.,16.ALPHA.)-', 'Echinocystic acid', 'Echinocystic acid', '510-30-5']	472.35526	6.204400000000008	negative	mcebio	pluskal_mce_1D1_O14_id
SUJUHGSWHZTSEU-FYBSXPHGSA-N	SUJUHGSWHZTSEU	CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1	CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1	Tipranavir	"['Tipranavir', '174484-41-4', 'Aptivus', 'PNU-140690', 'TPV', 'CHEBI:63628', 'U-140690', 'UNII-ZZT404XD09', 'Tipranavir (INN)', 'ZZT404XD09', 'DTXSID6048622', 'HSDB 8083', ""3'-((1R)-1-((6R)-5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6-propyl-2H-pyran-3-yl)propyl)-5-(trifluoromethyl)-2-pyridinesulfonanilide"", 'U 140690', '2-Pyridinesulfonamide, N-[3-[(1R)-1-[(6R)-5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-', 'DTXCID9028548', 'N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE', 'TIPRANAVIR [INN]', 'TIPRANAVIR (MART.)', 'TIPRANAVIR [MART.]', 'N-(3-{(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide', 'N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'PNU 140690', 'Aptivus(TM)', '2-Pyridinesulfonamide, N-(3-((1R)-1-((6R)-5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)-', '2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)-, (R-(R*,R*))-', 'N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl]phenyl}-5-(trifluoromethyl)pyridine-2-sulfonamide', 'Aptivus (TN)', 'Tipranavir [INN:BAN]', 'tipranavirum', 'NCGC00182028-01', 'N-(3-((1R)-1-((6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide', 'tipranavir, (R-(R*,R*))-isomer', '1d4y', '2o4l', '2o4n', '2o4p', 'TIPRANAVIR [MI]', 'TIPRANAVIR [VANDF]', 'TIPRANAVIR [WHO-DD]', 'SCHEMBL40629', 'SCHEMBL40630', 'N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'TIPRANAVIR [EMA EPAR]', 'CHEMBL183041', 'CHEMBL222559', 'TIPRANAVIR [ORANGE BOOK]', 'GTPL12685', 'J05AE09', 'NZPXPXAGXYTROM-FYBSXPHGSA-N', 'SUJUHGSWHZTSEU-FYBSXPHGSA-N', 'EX-A4113', 'Tox21_112962', 'BDBM50479982', 'AKOS030254403', 'CS-1210', 'DB00932', 'NCGC00379087-01', 'NCGC00379087-02', 'AS-79082', 'HY-15148', 'N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'N-[3-[(1R)-1-[(6R)-5,6-Dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-2-pyridinesulfonamide', 'CAS-174484-41-4', 'NS00015496', 'D08605', 'F84910', 'A811642', 'EN300-19769351', 'Q423404', 'J-010991', 'N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)-2-pyridinesulfonamide', 'N-[3-[(1R)-1-[(2R)-6-oxidanyl-4-oxidanylidene-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'Tipranavir', 'Tipranavir', '174484-41-4']"	602.206228	6.672750000000007	both	mcebio	pluskal_mce_1D1_O14_id
MLBVMOWEQCZNCC-OEMFJLHTSA-N	MLBVMOWEQCZNCC	CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	Fosamprenavir	['Fosamprenavir', '226700-79-4', 'GW433908', 'Fosamprenavir [INN]', 'FOS-APV', 'GW-433908', 'VX-175', 'VX 175', 'Fosamprenavir (INN)', '[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate', 'WOU1621EEG', 'CHEBI:82941', 'GW433908A', 'fos-amprenavir', 'Amprenavir phosphate', 'GW 433908', 'Telzir(TM)', 'Lexiva (TM)', 'HSDB 7340', 'UNII-WOU1621EEG', '(3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)carbamic acid C-(tetrahydro-3-furanyl) ester', 'GW433908A (*Sodium Salt*)', 'GW433908G (*Calcium Salt*)', 'GW 908', 'GW-908', 'GW908 cpd', 'VX175 cpd', 'FOSAMPRENAVIR [MI]', 'CHEMBL1664', 'FOSAMPRENAVIR [HSDB]', 'SCHEMBL34080', 'FOSAMPRENAVIR [VANDF]', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)-, C-((3S)-tetrahydro-3-furanyl) ester', 'FOSAMPRENAVIR [WHO-DD]', 'DTXSID2048296', 'GTPL12682', 'DTXSID20861514', 'MLBVMOWEQCZNCC-OEMFJLHTSA-N', 'VX175', 'CS-M2417', 'EX-A6824', 'AKOS032960329', 'DB01319', '((3S)Oxolan-3-yloxy)-N-((1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-(phosphonooxy)propyl)carboxamide', '[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-phosphonooxy-propyl]carbamate', 'AS-56492', 'FPV', 'HY-78726', 'NS00007849', 'C12723', 'D02497', 'EN300-19659831', 'Q1385311', '(3S)-TETRAHYDRO-3-FURYL ((.ALPHA.S)-.ALPHA.-((1R)-1-HYDROXY-2-(N1-ISOBUTYLSULFANILAMIDO)ETHYL)PHENETHYL)CARBAMATE PHOSPHATE (ESTER)', '(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-phenyl-3-(phosphonooxy)butan-2-yl]carbamate', '(S)-TETRAHYDROFURAN-3-YL ((2S,3R)-4-(4-AMINO-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYL-3-(PHOSPHONOOXY)BUTAN-2-YL)CARBAMATE', '{[(2R,3S)-1-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid', '{[(2R,3S)-1-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid', '1257693-05-2', 'CARBAMIC ACID, ((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-1-(PHENYLMETHYL)-2-(PHOSPHONOOXY)PROPYL)-, C-(3S)-TETRAHYDRO-3-FURANYL) ESTER', 'N-[3-[N-(4-aminophenylsulfonyl)-N-isobutylamino]-1(s)-benzyl-2(r)-(phosphonooxyl)propyl]carbamic acid tetrahydrofuran-3(s)-yl ester', 'rel-(3R)-Tetrahydro-3-furanyl N-[(1R,2S)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)-2-(phosphonooxy)propyl]carbamate', 'Amprenavir phosphate; GW 433908', 'Fosamprenavir', 'Fosamprenavir', '226700-79-4']	585.190987	1.97647	both	mcebio	pluskal_mce_1D1_O14_id
UBVZQGOVTLIHLH-UHFFFAOYSA-N	UBVZQGOVTLIHLH	N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1	N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1	Topiroxostat	"['Topiroxostat', '577778-58-6', 'FYX 051', 'FYX-051', '4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE', 'Topiroxostat [INN]', '5-(2-cyano-4-pyridyl)-3-(4-pyridyl)-1,2,4-triazole', 'CHEMBL1078685', '4-(5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl)picolinonitrile', '4-(5-(Pyridin-4-yl)-1h-1,2,4-triazol-3-yl)pyridine-2-carbonitrile', 'MFCD17167057', '0J877412JV', '4-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)picolinonitrile', 'topiloric', 'uriadec', '4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile', '2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-', 'UNII-0J877412JV', 'Uriadec (TN)', 'Topiroxostat (JAN/INN)', 'TOPIROXOSTAT [MI]', 'TOPIROXOSTAT [JAN]', 'SCHEMBL860420', 'TOPIROXOSTAT [WHO-DD]', 'SCHEMBL18056618', 'GTPL10592', 'DTXSID80206462', 'UBVZQGOVTLIHLH-UHFFFAOYSA-N', 'BCP09957', 'EX-A1197', '4-(5-pyridin-4-yl-1H-(1,2,4) triazol-3-yl)pyridine-2-carbonitrile', 'BDBM50267750', 'BDBM50311275', 's3719', '4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CARBONITRILE', 'AKOS026750465', 'AKOS026751485', '(FYX-051)""', 'CCG-266938', 'CS-2033', 'DB01685', 'NCGC00378610-01', 'NCGC00378610-02', 'AC-30740', 'AS-56359', 'HY-14874', 'SY116097', 'FT-0700966', 'NS00070900', 'D09786', 'Q15725832', '4-[5-(4-Pyridyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile', '4-[5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL]PYRIDINE-2-CARBONITRILE', 'A14144', 'Topiroxostat', 'Topiroxostat', '577778-58-6']"	248.081044	0.9856299999999998	both	mcebio	pluskal_mce_1D1_O14_id
IBLNKMRFIPWSOY-FNORWQNLSA-N	IBLNKMRFIPWSOY	CC(C)(C)C(O)C=Cc1cc2c(cc1)OCO2	CC(C)(C)C(O)/C=C/c1cc2c(cc1)OCO2	STIRIPENTOL	['STIRIPENTOL', '49763-96-4', 'Diacomit', 'BCX 2600', 'Estiripentol', '1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol', 'Stiripentolum', '137767-55-6', 'BCX-2600', 'Stiripentolum [INN-Latin]', 'EINECS 256-480-9', 'Estiripentol [INN-Spanish]', 'BRN 1313047', '1-(Benzo[d][1,3]dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', '4,4-Dimethyl-1-((3,4-methylenedioxy)phenyl)-1-penten-3-ol', 'MFCD00869310', '(1E)-1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', 'DTXCID1028994', 'DTXSID6049068', '(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', '1-Penten-3-ol, 4,4-dimethyl-1-(3,4-methylenedioxyphenyl)-', 'BCX2600', '5-19-02-00640 (Beilstein Handbook Reference)', 'NCGC00185769-01', '(E)-1-(Benzo[d][1,3]dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', '1-Penten-3-ol, 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-', 'Stiripentolum (INN-Latin)', 'Estiripentol (INN-Spanish)', 'R02XOT8V8I', 'Stiripentol [USAN:INN]', 'Stiripentol (MART.)', 'Stiripentol [MART.]', '4,4-Dimethyl-1-(3,4-methylenedioxyphenyl)-1-penten-3-ol', 'SMR000449279', 'Diacomit (TN)', 'ME-2080', 'CPD000449279', 'MLS000758313', 'MLS001424144', 'SCHEMBL216436', 'Stiripentol (JAN/USAN/INN)', 'GTPL5469', 'SCHEMBL2533815', '1-(1,3-Benzodioxol-5yl)-4,4-dimethyl-1-penten-3-ol', 'CHEMBL1983350', 'CHEBI:94435', 'Stiripentol, >=98% (HPLC)', 'DTXSID80860609', 'N03AX17', 'STIRIPENTOL [ORANGE BOOK]', 'CHEBI:228488', '4,4-dimethyl-1-[3,4(methylenedioxy)-phenyl]-1-penten-3-ol', 'HMS2052K07', 'HMS2232P06', 'HMS3886M17', 'BCP10434', 'Tox21_113622', 'BDBM50504273', 's5266', 'AKOS025149123', 'AKOS027255159', 'CCG-101092', 'CCG-266819', 'CS-7801', 'DB09118', 'NC00342', 'NCGC00185769-02', 'BS-16863', 'CAS-49763-96-4', 'HY-103392', 'NS00008014', 'D05928', 'W10731', 'BCX2600; BCX-2600; BCX 2600', 'EN300-7393003', 'Q412182', '(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol', '(1E)-1-(1,3-dioxaindan-5-yl)-4,4-dimethylpent-1-en-3-ol', '(1E,3RS)-1-(Benzo(d)(1,3)dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', '131206-47-8', '(R)-Stiripentol', '(S)-Stiripentol', '1185239-64-8', '(E)-1-(3,4-Methylenedioxyphenyl)-4,4-dimethyl-1-penten-3-ol', 'STIRIPENTOL', 'Stiripentol', '49763-96-4']	234.125594	1.85597	missing	mcebio	pluskal_mce_1D1_O14_id
MCGSCOLBFJQGHM-SCZZXKLOSA-N	MCGSCOLBFJQGHM	Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	abacavir	['abacavir', '136470-78-5', 'Ziagen', 'Abacavir sulfate', '1592U89', 'Abacavir [INN]', '(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', 'Abacavir (INN)', 'CHEBI:421707', 'WR2TIP26VS', '((1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol', 'MFCD00903850', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol', '{(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol', '2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-', 'NSC-742406', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol', '[(1s,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-cyclopent-2-enyl]methanol', 'Avacavir', 'ABC', '136777-48-5', '(1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-2-cyclopentene-1-methanol', '2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S-cis)-', '(+/-)-Abacavir', 'Abacavir [INN:BAN]', 'UNII-WR2TIP26VS', 'DTXSID4046444', 'NSC742406', 'Ziagen (TM)(*Succinate salt*)', '{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol', '2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S,4R)-', 'NCGC00164560-01', 'ABACAVIR [MI]', 'ABACAVIR [VANDF]', 'AVACAVIR [VANDF]', 'ABACAVIR [MART.]', 'ABACAVIR [WHO-DD]', 'Epitope ID:137341', 'ABACAVIR [EMA EPAR]', 'CHEMBL1380', 'SCHEMBL38632', 'MLS006010117', 'GTPL11152', 'MCGSCOLBFJQGHM-SCZZXKLOSA-N', 'SRCA-00004', 'BCP07728', 'Abacavir (1.0 mg/mL in Methanol)', 'BDBM50366816', 's5215', 'AKOS024464970', 'AC-1299', 'CCG-267342', 'CS-1354', 'DB01048', 'DT-0030', 'NSC 742406', '(+/-)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', '(-)-CIS-4-(2-AMINO-6-(CYCLOPROPYLAMINO)-9H-PURIN-9-YL)-2-CYCLOPENTENE-1-METHANOL', 'NCGC00164560-02', 'NCGC00164560-05', 'NCGC00164560-17', 'BA166801', 'HY-17423', 'SMR004701251', 'NS00007385', 'C07624', 'D07057', 'EN300-258000', 'AB01566826_01', 'A807079', 'A905952', 'Q304330', 'J-700136', '((1s,4r)-4-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)cyclopent-2-enyl)methanol', '(+/-)-cis-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;Abacavir', 'ACT03218', '188062-50-2', 'Abacavir (sulfate)', '216699-07-9', 'Abacavir (monosulfate)', '4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-(1S,4R)-2-cyclopentene-1-methanolsulfate', '(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol, monosulfate', 'SCHEMBL40818', 'CHEMBL1200619', 'HY-17423B', 'AKOS015994684', 'KS-1221', 'CS-0083626', 'Abacavir Hemisulfate; ABC sulfate', 'abacavir', 'Abacavir (sulfate)', '188062-50-2']	286.154209	-0.0973399999999999	positive	mcebio	pluskal_mce_1D1_O14_id
LSNWBKACGXCGAJ-UHFFFAOYSA-N	LSNWBKACGXCGAJ	CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12	CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12	ampiroxicam	['ampiroxicam', '99464-64-9', 'Flucam', 'CP 65703', 'Ampiroxicamum', 'CP-65703', 'NSC-759807', '0PV32JZB1J', 'DTXSID6046474', 'CHEBI:31210', 'Carbonic acid, ethyl 1-((2-methyl-3-((2-pyridinylamino)carbonyl)-2H-1,2-benzothiazin-4-yl)oxy)ethyl ester, S,S-dioxide', 'NCGC00164605-01', 'CP-65,703', 'DTXCID4026474', 'Ampiroxicamum [Latin]', 'Nacyl', 'ethyl (1-((2-methyl-1,1-dioxido-3-(pyridin-2-ylcarbamoyl)-2H-benzo[e][1,2]thiazin-4-yl)oxy)ethyl) carbonate', 'CAS-99464-64-9', 'UNII-0PV32JZB1J', 'BRN 5184713', 'Ampiroxicam [INN:BAN:JAN]', 'ethyl 1-{[2-methyl-1,1-dioxido-3-(pyridin-2-ylcarbamoyl)-2h-1,2-benzothiazin-4-yl]oxy}ethyl carbonate', 'Ampiroxicam- Bio-X', 'Flucam (TN)', 'AMPIROXICAM [MI]', 'AMPIROXICAM [INN]', 'AMPIROXICAM [JAN]', 'Ampiroxicam (JP17/INN)', 'AMPIROXICAM [MART.]', 'SCHEMBL49363', 'AMPIROXICAM [WHO-DD]', 'MLS001424306', 'CHEMBL1566249', 'SCHEMBL21357883', 'Ampiroxicam, >=98% (HPLC)', 'HMS2052J03', 'HMS2090I13', 'HMS2232L11', 'HMS3372K07', 'HMS3394J03', 'HMS3652M15', 'HMS3715N12', 'HMS3885A18', 'Pharmakon1600-01504830', 'BCP13545', 'Tox21_112227', 'NSC759807', 's4011', 'AKOS015900478', 'Tox21_112227_1', 'CCG-101155', 'CCG-213956', 'NC00405', 'NSC 759807', 'NCGC00164605-02', '(+-)-4-(1-Hydroxyethoxy)-2-methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide ethyl carbonate (ester), 1,1-dioxide', 'AC-18891', 'AC-32693', 'AS-56304', 'BA164172', 'ethyl 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl]oxy]ethyl carbonate', 'HY-17484', 'SMR000469285', 'FT-0602844', 'NS00123293', 'SW219542-1', 'C77384', 'D01397', 'AB00698363-05', 'AB00698363_06', 'AB00698363_07', 'SR-01000763537', 'Q3614672', 'SR-01000763537-3', 'BRD-A39172021-001-06-1', 'methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate', '(+/-)-4-(1-HYDROXYETHOXY)-2-METHYL-N-2-PYRIDYL-2H-1,2-BENZOTHIAZINE-3-CARBOXAMIDE ETHYL CARBONATE (ESTER), 1,1-DIOXIDE', 'carbonic acid ethyl 1-({2-methyl-3-[(2-pyridinylamino)carbonyl]-2H-1,2-benzothiazin-4-yl}oxy)ethyl ester S,S-dioxide', 'ETHYL 1-([2-METHYL-1,1-DIOXIDO-3-[(2-PYRIDINYLAMINO)CARBONYL]-2H-1,2-BENZOTHIAZIN-4-YL]OXY)ETHYL CARBONATE', 'ethyl 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1$l^{6,2-benzothiazin-4-yl]oxy]ethyl carbonate', 'DB-057785', '4-[1-(Ethoxycarbonyloxy)ethoxy]-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'ampiroxicam', 'Ampiroxicam', '99464-64-9']	447.110021	2.01537	positive	mcebio	pluskal_mce_1D1_O14_id
PBAPPPCECJKMCM-IBGZPJMESA-N	PBAPPPCECJKMCM	Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1	Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1	Mirabegron	"['Mirabegron', '223673-61-8', 'Myrbetriq', 'Betanis', 'Betmiga', 'YM-178', 'YM178', 'Mirabegron (YM178)', 'YM 178', 'UNII-MVR3JL3B2V', 'MVR3JL3B2V', '2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide', 'CHEBI:65349', '2-Amino-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-thiazoleacetamide', 'MIRABEGRON (MART.)', 'MIRABEGRON [MART.]', '(R)-2-(2-aminothiazol-4-yl)-N-(4-(2-((2-hydroxy-2-phenylethyl)amino)ethyl)phenyl)acetamide', ""2-(2-Aminothiazol-4-yl)-4'-(2-((2-hydroxy-2-phenylethyl)amino)ethyl)acetanilide"", '4-Thiazoleacetamide, 2-amino-N-(4-(2-(((2R)-2-hydroxy-2-phenylethyl)amino)ethyl)phenyl)-', 'Myrbetriq (TN)', '2-(2-AMINO-1,3-THIAZOL-4-YL)-N-(4-(2-(((2R)-2-HYDROXY-2-PHENYLETHYL)AMINO)ETHYL)PHENYL)ACETAMIDE', '2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide', '2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide', 'Mirabegron [USAN:INN]', 'mirabegronum', '2-(2-AMINOTHIAZOL-4-YL)-N-(4-(2-(((2R)-2-HYDROXY-2-PHENYLETHYL)AMINO)ETHYL)PHENYL)ACETAMIDE', '2-(2-Aminothiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide', 'MIRABEGRON [MI]', 'MYRBETRIQ GRANULES', 'MIRABEGRON [INN]', 'MIRABEGRON [JAN]', 'Mirabegron (USAN/JAN)', 'MIRABEGRON [USAN]', 'MIRABEGRON [VANDF]', 'MIRABEGRON [WHO-DD]', 'SCHEMBL904788', 'GTPL7445', 'CHEMBL2095212', 'MIRABEGRON [ORANGE BOOK]', 'AMY1800', 'G04BD12', 'PBAPPPCECJKMCM-IBGZPJMESA-N', 'DTXSID101021648', 'HMS3714I09', 'HMS3885M16', 'EX-A1050', 'MFCD11100356', 's4009', 'AKOS016340341', 'CCG-268611', 'CS-0915', 'DB08893', 'KS-1398', 'NCGC00386239-01', 'HY-14773', 'NS00099356', 'SW220301-1', 'D09535', 'AB01565808_02', 'A816162', 'AR-270/43507997', 'Q3702534', 'Z1980444597', ""(R)-2-(2-aminothiazol-4-yl)-4'-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]acetanilide"", '(R)-2-(2-aminothiazol-4-yl)-N-(4-(2-(2-hydroxy-2-phenylethylamino)ethyl)phenyl)acetamide', '2-(2-AMINO-1,3-THIAZOL-4-YL)-N-(4-{2-[(2-HYDROXY-2-PHENYLETHYL)AMINO]ETHYL}PHENYL)ACETAMIDE', '2-(2-Aminothiazol-4-yl)-N-(4-(2-(((2R)-2-hydroxy-2-phenylethyl)amino)ethyl)phenyl) Acetamide', 'H6U', 'YM 178;2-(2-aminothiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenyl-ethyl]amino]ethyl]phenyl]acetamide', 'N-(4-(2-(2-hydroxy-2-phenylethylamino)ethyl)phenyl)-2-(2-aminothiazol-4-yl)acetamide', '(R)-2-(2-aminothiazol-4-yl)-4-{2-[(2-hydroxy-2-phenylethyl)amino]ethyl}acetanilide', 'Mirabegron', 'Mirabegron', '223673-61-8']"	396.161997	1.84685	both	mcebio	pluskal_mce_1D1_O14_id
SPMVMDHWKHCIDT-UHFFFAOYSA-N	SPMVMDHWKHCIDT	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)c2cc1OC	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)c2cc1OC	Tivozanib	"['Tivozanib', '475108-18-0', 'AV-951', 'Tivozanib (AV-951)', 'KRN-951', 'AV 951', 'AV951', '1-(2-Chloro-4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-3-(5-methylisoxazol-3-yl)urea', 'KRN951', 'KIL8951', 'KRN 951', 'Kil-8951', ""N-[2-CHLORO-4-[(6,7-DIMETHOXY-4-QUINOLYL)OXY]PHENYL]-N'-(5-METHYL-3-ISOXAZOLYL)UREA"", 'AV951 cpd', 'UNII-172030934T', 'CHEMBL1289494', 'AV-951;KRN951', 'VEGFR Tyrosine Kinase Inhibitor IV', '1-(2-CHLORO-4-(6,7-DIMETHOXYQUINOLIN-4-YLOXY)PHENYL)-3-(5-METHYLISOXAZOL-3-YL)UREA', '172030934T', ""Urea, N-(2-chloro-4-((6,7-dimethoxy-4-quinolinyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)-"", '1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-(5-methyl-1,2-oxazol-3-yl)urea', ""N-(2-Chloro-4-((6,7-dimethoxy-4-quinolyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)urea"", ""N-(2-CHLORO-4-((6,7-DIMETHOXYQUINOLIN-4-YL)OXY)PHENYL)-N'-(5-METHYLISOXAZOL-3-YL)UREA"", 'Tivozanib [USAN]', 'ASP-4130', 'Tivozanib [USAN:INN]', 'tivozanibum', 'C22H19ClN4O5', '4ase', ""N-{2-Chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl}-N'-(5-methyl-3-isoxazolyl)urea"", 'AV9', 'AV-951,Tivozanib', 'Tivozanib(AV-951)', 'TIVOZANIB [INN]', 'Tivozanib (USAN/INN)', 'TIVOZANIB [WHO-DD]', 'MLS006011287', 'SCHEMBL172883', 'GTPL6058', 'CHEBI:91327', 'DTXSID20963865', 'EX-A472', 'L01XE34', 'SPMVMDHWKHCIDT-UHFFFAOYSA-N', 'HMS3229O09', 'HMS3244C19', 'HMS3244C20', 'HMS3244D19', 'HMS3265A11', 'HMS3265A12', 'HMS3265B11', 'HMS3265B12', 'HMS3654G22', 'HMS3745C05', 'AMY39975', 'BCP01980', 'BDBM50331095', 'MFCD15146788', 'NSC758007', 'NSC800952', 's1207', 'AKOS022177607', 'AV951 (KRN951, TIVOZANIB)', 'BCP9000343', 'CCG-206805', 'CS-0103', 'DB11800', 'EX-8600', 'NSC-758007', 'NSC-800952', 'PB28569', '1-(2-Chloro-4-((6,7-dimethoxyquinolin-4-yl)-oxy)phenyl)-3-(5-methylisoxazol-3-yl)urea', '1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea', 'NCGC00249390-01', 'NCGC00249390-05', 'NCGC00249390-12', 'AC-24702', 'AS-16997', 'BT160380', 'HY-10977', 'SMR004703037', 'FT-0700315', 'NS00068487', 'SW219364-1', 'A24970', 'D09683', 'EN300-18167318', 'J-502964', 'Q7810457', 'BRD-K53414658-001-01-7', ""N-{2-Chloro-4-[(6,7-dimethoxy-4-quinolyl)-oxy]phenyl}-N'-(5-methyl-3-isoxazolyl)urea"", '1-(2-chloro-4-(6,7-dimethoxyquinolin-4-yloxy)phenyl)-3-(5-methylisoxazol-3-yl)urea;AV-951', '1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea', 'fotivda', 'Tivozanib - AV-951', 'AV-951; KRN951', 'Tivozanib', 'Tivozanib', '475108-18-0']"	454.104397	2.544130000000001	both	mcebio	pluskal_mce_1D1_O14_id
PXQPEWDEAKTCGB-UHFFFAOYSA-N	PXQPEWDEAKTCGB	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	Orotic acid	['Orotic acid', '65-86-1', '6-Carboxyuracil', 'Oropur', 'Orodin', 'Orotonin', 'Orotyl', 'Vitamin B13', 'Orotonsan', 'Whey factor', 'Oroturic', '2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid', 'Uracil-6-carboxylic acid', 'Animal galactose factor', '6-Uracilcarboxylic acid', 'Molkensaeure', 'Orotsaeure', 'orotate', '2,6-Dihydroxypyrimidine-4-carboxylic acid', 'Uracil-6-carbosaeure', '4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-', '2,6-Dihydroxy-4-pyrimidinecarboxylic acid', 'Orotsaeure [German]', 'Acidum oroticum', 'Acide orotique', 'Acido orotico', 'Acide orotique [French]', 'Acido orotico [Spanish]', 'Acidum oroticum [Latin]', 'NSC 9791', 'Acide orotique [INN-French]', 'Acido orotico [INN-Spanish]', 'Acidum oroticum [INN-Latin]', 'CCRIS 3929', 'Orotic acid (6-Carboxyuracil)', 'HSDB 6377', 'AI3-25478', '2,4-dioxo-1H-pyrimidine-6-carboxylic acid', '1,2,3,6-Tetrahydro-2,6-dioxopyrimidin-4-carbonsaeure', '1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidecarboxylic acid', 'Orotic Acid-15N2', '6-Carboxy-2,4-dihydroxypyrimidine', 'NSC9791', 'NSC-9791', '1,2,3,6-tetrahydro-2,6-dioxo-4-Pyrimidinecarboxylic acid', 'MFCD00006027', '61791-00-2', '2,6-dihydroxy-pyrimidine-4-carboxylic acid', '2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid', 'DTXSID0025814', 'CHEBI:16742', 'Orotic acid, anhydrous', 'Orotic acid (JAN)', '61H4T033E5', 'NCGC00091357-01', '1,2,3,4-Tetrahydro-2,6-dioxopyrimidine-4-carboxylic acid', 'OROTIC ACID [JAN]', '15184-25-5', 'DTXCID005814', 'Oroticacid', 'Orotic acid [INN:JAN]', 'CAS-65-86-1', 'Orotic acid (VAN)', 'NSC627082', 'EINECS 200-619-8', 'Orotsaure', 'orotic-acid', 'Orotic acid [INN:BAN:JAN]', 'UNII-61H4T033E5', 'uracil-6-carboxylate', 'Orotic acid anhydrous', 'Orotic acid (8CI)', '2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid', 'OROTIC-ACID-', 'OROTIC ACID [MI]', 'bmse000283', 'OROTIC ACID [INN]', 'OROTIC ACID [HSDB]', 'OROTIC ACID [INCI]', 'SCHEMBL20865', 'OROTIC ACID [MART.]', 'MLS006011823', 'Orotic acid(6-Carboxyuracil)', 'Orotic acid (VAN) (8CI)', 'OROTIC ACID [WHO-DD]', 'GTPL4690', 'CHEMBL1235017', 'AMY4076', 'HMS3264K19', 'HMS3651I20', 'Pharmakon1600-01504525', 'BCP09063', 'HY-N0157', 'Tox21_111121', 'Tox21_201104', 'NSC758903', 's2336', 'AKOS000119689', 'AKOS004115502', 'Tox21_111121_1', 'CCG-213952', 'DB02262', 'NSC-758903', 'SB55525', 'NCGC00091357-02', 'NCGC00188943-01', 'NCGC00188943-03', 'NCGC00188943-04', 'NCGC00258656-01', 'SMR001550463', 'SY006030', 'TS-00078', '2,6-dihydroxy-pyrimidin-4-carboxylic acid', 'SBI-0207042.P001', '4-Pyrimidinecarboxylic acid, 2,6-dihydroxy-', 'A8909', 'BB 0242405', 'FT-0603612', 'FT-0648914', 'NS00003862', 'O0065', 'Orotic acid, >=98% (titration), anhydrous', 'SW219707-1', 'EN300-16897', 'C00295', 'D00055', 'D70614', 'AB00373897_03', 'AB-323/25048164', 'Q425536', 'SR-01000872754', 'SR-01000872754-1', 'W-104782', 'F2191-0093', '2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidine-4-ca rboxylic acid', '37C71C07-0D69-452C-8C54-7D01BE02C146', '4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo- (9CI)', 'InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11', 'ORO', 'BBL013050', 'STK301771', 'STK629991', 'DB-073669', '6-Carboxyuracil; Vitamin B13', 'Orotic acid', 'Orotic acid', '65-86-1']	156.017107	0.50647	negative	mcebio	pluskal_mce_1D1_O15_id
UGQMRVRMYYASKQ-KQYNXXCUSA-N	UGQMRVRMYYASKQ	O=c1nc[nH]c2c1ncn2C1OC(CO)C(O)C1O	O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	36703-88-5	['36703-88-5', 'Inosine pranobex', 'Isoprinosine', 'Inosiplex', 'Delimmun', 'Methisoprinol', 'Imunovir', 'Isoviral', 'Viruxan', 'Isoprinosin', 'Isoprinosina', 'Aviral', 'Inosine Acedobene Dimepranol', 'Imunoviral', 'Modimmunal', 'Immunovir', 'Pranosina', 'Pranosine', 'NP 113', 'NPT-10381', 'W1SO0V223F', 'NP-113', 'Inosine pranobex (JAN)', 'Inosine-2-hydroxypropyldimethylammonium 4-acetamidobenzoate (1:3)', 'INOSINE PRANOBEX [JAN]', '4-Acetamidobenzoic acid,9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3H-purin-6(9H)-one,1-(Dimethylamino)propan-2-ol (3:1:3)', '4-acetamidobenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;1-(dimethylamino)propan-2-ol', 'Inosine pranobex [BAN:JAN]', 'EINECS 253-162-1', 'NTP 10381', 'UNII-W1SO0V223F', 'Groprinosin', 'Isoprinosine (TN)', 'Inosine, compound with (2-hydroxypropyl)dimethylammonium p-acetamidobenzoate (1:3)', 'INOSINE PRANOBEX [MI]', 'CHEMBL3833327', 'INOSINE PRANOBEX [MART.]', 'INOSINE PRANOBEX [WHO-DD]', 'DTXSID401021342', 'IAD', 'MFCD05662374', 's5016', 'AKOS025312516', 'AKOS030228417', 'CCG-270642', 'AS-12319', 'HY-107801', 'CS-0030676', 'I1037', 'C74892', 'D01995', 'A874300', 'Q3130053', 'p-Acetamidobenzoic salt of N,N-dimethylamino-2-propanol & inosine (3:1)', 'Inosine & 1-(dimethylamino)-2-propanol & 4-(acetylamino)benzoate (salt) (1:3:3)', '4-acetamidobenzoic acid; 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one; 1-(dimethylamino)propan-2-ol', '4-acetamidobenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;1-(dimethylamino)propan-2-ol', 'Imunovir; Delimmun; Groprinosin;', '36703-88-5', 'Inosine pranobex', '36703-88-5']	268.080769	-1.7974300000000003	negative	mcebio	pluskal_mce_1D1_O15_id
XMXHEBAFVSFQEX-UHFFFAOYSA-N	XMXHEBAFVSFQEX	COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1	COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1	Iloperidone	"['Iloperidone', '133454-47-4', 'Fanapt', 'Zomaril', 'Fanapta', 'HP 873', 'HP-873', 'Iloperidone (Fanapt)', 'iloperidona', 'iloperidonum', ""4'-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone"", 'UNII-VPO7KJ050N', '1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone', 'VPO7KJ050N', 'DTXSID6049060', 'CHEBI:65173', 'HSDB 8207', 'CHEMBL14376', '1-(4-(3-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethanone', 'DTXCID7028986', 'Ethanone, 1-(4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxyphenyl)-', 'NCGC00188864-01', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone', 'ILOPERIDONE (MART.)', 'ILOPERIDONE [MART.]', 'ILOPERIDONE (USP-RS)', 'ILOPERIDONE [USP-RS]', '1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanone', 'Fiapta', 'C24H27FN2O4', '1-(4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxyphenyl)ethanone', '1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone', 'SMR002529575', 'Fanapt (TN)', 'CAS-133454-47-4', 'Iloperidone (USAN/INN)', 'Iloperidone [USAN:INN:BAN]', 'ILO-522', 'HP873', '1-(4-(3-(4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethanone', 'Ethanone, 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-', 'PS36 - Iloperidone', 'ILOPERIDONE [MI]', 'ILOPERIDONE [INN]', 'ILOPERIDONE [USAN]', 'GTPL87', 'ILOPERIDONE [VANDF]', 'ILOPERIDONE [WHO-DD]', 'MLS004774132', 'MLS006011943', 'SCHEMBL115755', 'Iloperidone, >=98% (HPLC)', 'ILOPERIDONE [ORANGE BOOK]', 'N05AX14', 'XMXHEBAFVSFQEX-UHFFFAOYSA-N', 'BCPP000206', 'HMS3604B21', 'HMS3654J14', 'HMS3884A19', 'BCP02042', 'Tox21_113610', 'BDBM50034043', 'MFCD00866688', 'PDSP1_000514', 'PDSP1_000515', 'PDSP2_000512', 'PDSP2_000513', 's1483', 'AKOS005146266', 'Tox21_113610_1', 'AC-3482', 'BCP9000774', 'CCG-268962', 'CS-1236', 'DB04946', 'NCGC00188864-02', 'NCGC00188864-10', '1-(4-(3-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethan-1-one', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-phenyl]ethanone', 'HY-17410', 'AM20090764', 'FT-0631148', 'FT-0670284', 'I0926', 'NS00068641', 'SW219279-1', 'D02666', 'EN300-119522', 'AB01274793-01', 'AB01274793_02', 'A806617', 'L001176', 'SR-01000940095', 'J-503185', 'Q4199443', 'SR-01000940095-2', 'Z1521553906', 'Iloperidone, United States Pharmacopeia (USP) Reference Standard', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-piperidinyl]propoxy]-3-methoxyphenyl]ethanone', '1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one', '1-(4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanone', '1-(4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxy-phenyl)-ethanone', '1-[4-[3-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-phenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1, 2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2- benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3- methoxyphenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperdinyl]propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]- propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxyl]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl] ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3methoxyphenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-piperidinyl]propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3yl)-1-piperidinyl]propoxy]-3-methoxyphenyl] ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone', '(non-Isotopelabelled)Iloperidone-d6', 'ACT02698', 'Iloperidone', 'Iloperidone', '133454-47-4']"	426.195486	3.363940000000002	positive	mcebio	pluskal_mce_1D1_O15_id
ROZCIVXTLACYNY-UHFFFAOYSA-N	ROZCIVXTLACYNY	COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1	COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1	Batabulin	['Batabulin', '195533-53-0', 'UNII-T4NP8G3K6Q', 'Batabulin [USAN]', 'T138067', '2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide', 'T-138067', 'TL 057', 'T4NP8G3K6Q', 'T-67', 'Benzenesulfonamide, 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)-', 'TL-057', '195533-53-0 (free)', 'T 138067', 'T67', 'Batabulin [INN]', 'N-(3-Fluoro-4-methoxyphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide', '2-fluoro-1-methoxy-4-pentafluorophenylsulfonamidobenzene', 'starbld0000893', 'Batabulin (USAN/INN)', 'BATABULIN [WHO-DD]', 'SCHEMBL18845', 'CHEMBL79280', 'DTXSID70173230', 'TL057', 'AKOS040732531', 'HY-13563', 'MS-25971', 'CS-0007170', 'NS00125075', 'D06560', 'T138067T138067', 'Q27289662', 'Z1478321775', '195533-98-3', 'Batabulin (sodium)', 'Batabulin sodium', 'T138067-sodium', 'T138067 sodium', 'Batabulin Sodium [USAN]', 'T-138067 Sodium', 'G04B77F772', 'Batabulin sodium (USAN)', 'sodium;(3-fluoro-4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide', '2,3,4,5,6-Pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide sodium salt', '2-Fluoro-1-methoxy-4-pentafluorophenylsulfonamidobenzene, sodium salt', '2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)-benzenesulfonamide, monosodium salt', 'Benzenesulfonamide, 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)-, sodium salt', 'Sodium 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamidate', 'T 138067 sodium', 'UNII-G04B77F772', 'T 67', 'CHEMBL2105902', 'DTXSID30173231', 'BATABULIN SODIUM [WHO-DD]', 'HY-13563A', '2-Fluoro-1-methoxy-4-((pentafluorophenyl)sulfonamido)benzene sodium salt', 'DS-016283', 'CS-0132209', 'D03059', 'Q27278409', 'T138067 (sodium)', 'Batabulin', 'Batabulin (sodium)', '195533-98-3']	371.005083	2.37957	negative	mcebio	pluskal_mce_1D1_O15_id
BBJQPKLGPMQWBU-JADYGXMDSA-N	BBJQPKLGPMQWBU	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1	Cholesteryl palmitate	['Cholesteryl palmitate', '601-34-3', 'Cholesterol palmitate', 'Cholesteryl hexadecanoate', 'Hexadecanoic acid, cholesteryl ester', 'Cholesterol, palmitate', 'Cholest-5-en-3-ol (3.beta.)-, hexadecanoate', '16:0 Cholesteryl ester', 'CE(16:0)', '5-Cholestene 3-palmitate', 'cholesterylpalmitate', 'Cholest-5-ene-3-beta-yl palmitate', '16:0 Cholesterol ester', 'cholest-5-en-3beta-yl hexadecanoate', 'Palmitic acid cholesteryl ester', 'ZR4D53AD57', 'NSC-59692', '16:0(CE)', '(3beta)-cholest-5-en-3-ol hexadecanoate', '(3beta)-cholest-5-en-3-yl hexadecanoate', 'Cholest-5-en-3-ol (3beta)-, 3-hexadecanoate', '(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl palmitate', 'Cholesterol hexadecanoate', 'cholest-5-en-3-yl palmitate', 'UNII-ZR4D53AD57', 'MFCD00003638', 'EINECS 210-002-5', 'NSC 59692', '1-palmitoyl-cholesterol', 'cholesterol 1-palmitoate', 'cholesteryl 1-palmitoate', 'Cholesteryl palmitic acid', 'bmse000544', 'cholesterol 1-hexadecanoate', 'cholesteryl 1-hexadecanoate', 'Cholesterol Ester(16:0)', 'cholesterol 1-palmitoic acid', 'cholesteryl 1-palmitoic acid', 'Cholesteryl hexadecanoic acid', 'Cholesteryl palmitate, 97%', 'SCHEMBL295637', 'CHEBI:3663', 'cholesterol 1-hexadecanoic acid', 'cholesteryl 1-hexadecanoic acid', 'Palmitic Acid Cholesterol Ester', 'Cholesterol Palmitate, >/=97%', 'DTXSID40889356', 'BBJQPKLGPMQWBU-JADYGXMDSA-N', 'Cholesterol Ester(16:0/0:0)', 'Hexadecanoic acid cholesteryl ester', 'NSC59692', 'LMST01020005', '3.beta.-Hexadecanoyloxycholest-5-ene', 'AKOS015839810', 'AKOS015915569', '(3beta)-Cholest-5-en-3-yl palmitate', 'CS-W011424', 'DS-4666', 'HY-W010708', '[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate', 'Cholest-5-en-3-ol (3beta)-, hexadecanoate', 'NS00043878', 'D95354', 'OP0201 COMPONENT CHOLESTERYL PALMITATE', 'Cholest-5-en-3-ol (3.beta.)-, 3-hexadecanoate', 'W-105278', 'Q27068156', 'Cholesteryl palmitate, >=98% (HPLC; detection at 205 nm)', '(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl palmitate', 'Cholesteryl palmitate', 'Cholesteryl palmitate', '601-34-3']	624.584532	13.420899999999977	missing	mcebio	pluskal_mce_1D1_O15_id
VRFYYTLIPKHELT-ULQDDVLXSA-N	VRFYYTLIPKHELT	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCc1ccc(O)cc1	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1	JPM-OEt	['JPM-OEt', '(2S,3S)-ethyl 3-((S)-1-(4-hydroxyphenethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)oxirane-2-carboxylate', 'ethyl (2S,3S)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate', 'JPM-565-OEt', 'SCHEMBL12638750', 'NSC733269', 'AKOS040741900', 'NSC-733269', 'MS-26561', 'HY-102087', 'CS-0022979', 'G13892', 'ethyl (2S,3S)-3-(((S)-1-((4-hydroxyphenethyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylate', '3beta-[[(S)-1-[[2-(4-Hydroxyphenyl)ethyl]carbamoyl]-3-methylbutyl]carbamoyl]oxirane-2alpha-carboxylic acid ethyl ester', '262381-84-0', 'JPM-OEt', 'JPM-OEt', '262381-84-0']	392.194737	0.3951800000000015	both	mcebio	pluskal_mce_1D1_O15_id
CQOQDQWUFQDJMK-SSTWWWIQSA-N	CQOQDQWUFQDJMK	COc1c(O)cc2CCC3C(CCC4(C)C(O)CCC34)c2c1	COc1c(O)cc2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c2c1	2-Methoxyestradiol	['2-Methoxyestradiol', '362-07-2', 'Panzem', '2-Methoxyestradiol-17beta', '2-ME2', '2-Hydroxyestradol 2-methyl ether', '2ME2', '2-MeOE2', 'Estradiol, 2-methoxy-', '2-Methoxyestradiol (2-MeOE2)', 'NSC-659853', '2-methoxyoestradiol', '2-Hydroxyestradiol 2-methyl ether', '2-methoxy-17beta-estradiol', '(17beta)-2-Methoxyestra-1,3,5(10)-triene-3,17-diol', '2-Methoxyestra-1,3,5(10)-triene-3,17beta-diol', '2-Methoxy-estradiol', '2-Methoxy-beta-estradiol', 'MLS000028819', '6I2QW73SR5', 'CHEMBL299613', '(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'CHEBI:28955', 'Estra-1,3,5(10)-triene-3,17-diol, 2-methoxy-, (17beta)-', 'Panzem NCD', '1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER', '2-methoxy-estra-1,3,5(10)-triene-3,17beta-diol', 'MFCD00010489', 'Estra-1,3,5(10)-triene-3,17beta-diol, 2-methoxy-', 'SMR000058478', '(17beta)-2-methoxyestra-1(10),2,4-triene-3,17-diol', 'PulmoLAR', '2-Methoxy-.beta.-estradiol', 'NSC 659853', 'UNII-6I2QW73SR5', 'CCRIS 9405', '1lhw', 'Opera_ID_634', 'Estra-1,3,5(10)-triene-3,17-diol, 2-methoxy-, (17b)-', '2-Methoxyestradiol Powder', '2-Methoxyestradiol, powder', '2-Methoxy 17?-Estradiol', 'M 6383', 'SCHEMBL8796', '2-MeO-E2', '2-Methoxy 17beta-Estradiol', 'Lopac0_000739', '(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', 'MLS001076279', 'MLS006010142', '1,3,5(10)-Estratriene-2,3,17-triol 2-methyl ether', 'DTXSID3040938', 'GTPL12058', 'HMS2230L22', 'HMS3262C20', 'HMS3412H22', 'HMS3676H22', 'BCP02076', '2-METHOXYESTRADIOL [WHO-DD]', '2-METHOXYOESTRADIOL [MART.]', 'Tox21_500739', 'BDBM50060957', 'LMST02010035', 's1233', 'AKOS015901723', '2-Methoxyestradiol, analytical standard', 'BCP9000109', 'CCG-204824', 'CS-0176', 'DB02342', 'LP00739', 'SDCCGSBI-0050717.P002', 'SMP2_000045', 'NCGC00094082-03', 'NCGC00094082-04', 'NCGC00094082-13', 'NCGC00261424-01', 'AC-32086', 'AS-19175', 'BP-25393', 'HY-12033', 'EU-0100739', 'M2530', 'NS00115961', 'C05302', 'C74863', 'AB00639611-09', 'AB00639611_10', 'SR-01000076000', '2-methoxy-1,3,5 (10)-estratriene-3,17beta-diol', '2-Methoxyestra-1,3,5(10)-triene-3,17-diol #', 'Q4596897', 'SR-01000076000-1', 'BRD-K44408410-001-20-0', '(17?)-2-Methoxyestra-1(10),2,4-triene-3,17-diol', '(17?)-2-Methoxyestra-1,3,5(10)-triene-3,17-diol', '17beta-2-methoxyestra-1,3,5(10)-triene-3,17-diol', 'Diethyl1,2,3,6-tetrahydropyridazine-1,2-dicarboxylate', 'Estra-1,3,5(10)-triene-3,17.beta.-diol, 2-methoxy-', 'estra-1(10),2,4-triene-3,17-diol, 2-methoxy-, (17beta)-', '(14beta,17beta)-2-methoxyestra-1(10),2,4-triene-3,17-diol', '(17.BETA.)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIOL', 'B3C40B85-1733-48FE-8418-A39011910D19', 'Estra-1,3,5(10)-triene-3,17-diol, 2-methoxy-, (17.beta.)-', '2-ME2; NSC-659853', '2-Methoxyestradiol', '2-Methoxyestradiol', '362-07-2']	302.188195	2.5835600000000003	missing	mcebio	pluskal_mce_1D1_O15_id
JVXZRQGOGOXCEC-UHFFFAOYSA-N	JVXZRQGOGOXCEC	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c(O)c(O)c2	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c(O)c(O)c2	Scutellarein	"['Scutellarein', '529-53-3', '6-Hydroxyapigenin', ""5,6,7,4'-Tetrahydroxyflavone"", ""4',5,6,7-tetrahydroxyflavone"", '5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', '5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one', ""4',5,6,7-Tetrahydroxyflavanone"", 'SCUTELLARTLN', '5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'CHEBI:9062', 'P460GTI853', 'MFCD00017692', '4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-', ""6-Hydroxyapigenin;4',5,6,7-Tetrahydroxyflavone"", 'UNII-P460GTI853', 'SCUTELLAREIN [MI]', 'CHEMBL55415', 'SCHEMBL142093', 'SCUTELLAREIN [WHO-DD]', 'BDBM23411', 'GTPL12463', 'DTXSID40200946', 'Scutellarein, >=98% (HPLC)', 'BCP07597', 'HY-N0752', '6-HYDROXYPELARGIDENON-1465', 'LMPK12111160', 's9120', 'AKOS015960467', 'CCG-267330', 'CS-5596', 'NCGC00482644-02', 'AC-11200', 'AC-34252', 'AS-19541', 'C3507', 'FT-0674545', 'NS00116303', 'A829325', 'EN300-23012033', 'Q-100602', 'Q2058351', '5,6,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one', 'DB-050265', '6-Hydroxyapigenin;4,5,6,7-Tetrahydroxyflavone', ""6-Hydroxyapigenin; 4',5,6,7-Tetrahydroxyflavone"", 'Scutellarein', 'Scutellarein', '529-53-3']"	286.047738	0.5242100000000001	both	mcebio	pluskal_mce_1D1_O15_id
VDJHFHXMUKFKET-WDUFCVPESA-N	VDJHFHXMUKFKET	CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C	C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	Ingenol mebutate	"['Ingenol mebutate', 'Ingenol 3-angelate', 'Picato', '3-Angeloylingenol', '3-Ingenyl angelate', 'PEP-005', 'PEP005', '75567-37-2', 'Ingenol-3-angelate', 'PEP 005', 'Euphorbia factor H1', 'Euphorbia factor An1', 'ingenoli mebutas', ""mebutate d'ingenol"", 'mebutato de ingenol', 'UNII-7686S50JAH', '7686S50JAH', 'Ingenol mebutate [USAN]', 'AGN 204332', 'CHEBI:66913', 'HSDB 8308', '(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[E][10]annulen-6-yl (2Z)-2-methylbut-2-enoate', 'Ingenol mebutate (USAN)', '2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (2Z)-', 'I3A', 'INGENOL MEBUTATE (MART.)', 'INGENOL MEBUTATE [MART.]', '(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-Dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a- methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl (2Z)-2-methylbut-2-enoate', '[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate', 'Picato (TN)', 'Ingenol mebutate [USAN:INN]', 'ingenol-mebutate', 'Ingenol mebutato', '[dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] (Z)-2-methylbut-2-enoate', '(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta(a)cyclopropa(E)(10)annulen-6-yl (2Z)-2-methylbut-2-enoate', 'INGENOL MEBUTATE [MI]', 'INGENOL MEBUTATE [INN]', 'GTPL7443', 'SCHEMBL2526605', 'CHEMBL1863513', 'INGENOL MEBUTATE [VANDF]', 'D06BX02', 'CHEBI:228675', 'INGENOL MEBUTATE [WHO-DD]', 'VDJHFHXMUKFKET-WDUFCVPESA-N', 'DTXSID301025610', 'C25H34O6', 'AGN204332', 'BDBM50470108', 'HB0482', 'LMFA07010911', 'AKOS024457952', 'INGENOL MEBUTATE [ORANGE BOOK]', 'DB05013', 'Ingenol-3-angelate, >=95% (HPLC)', 'AS-79013', 'NS00018295', 'D09393', 'Q426386', '(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-Dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[E]cyclodecen-6-yl (2Z)-2-methylbut-2-enoate', '(2Z)-2-Methyl-2-butenoic acid (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2 ,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydro xymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-metha nocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester', '(2Z)-2-Methyl-2-butenoic acid (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester', '2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta', 'MFCD22683801', 'Ingenol 3-angelate; PEP005', 'Ingenol mebutate', 'Ingenol Mebutate', '75567-37-2']"	430.235539	2.3323	both	mcebio	pluskal_mce_1D1_O15_id
MGESDQAAIJOGJA-UHFFFAOYSA-N	MGESDQAAIJOGJA	Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Sc2nnnn2CCN(C)C)c1	Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Sc2nnnn2CCN(C)C)c1	WS-383 (free base)	['WS-383 (free base)', '2247543-65-1', '2-[5-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine', 'WS-383 free base', 'WS 383', 'AKOS040740574', 'DCN1-UBC12 interaction inhibitor E31', 'BW168424', 'HY-126075', 'CS-0090381', '2-(5-(2-(4-Chlorobenzylthio)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylthio)-1H-tetrazol-1-yl)-N,N-dimethylethanamine', '2247544-02-9', 'WS-383', 'WS 383 hydrochloride', '2-[5-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride', 'EX-A3496', 'HY-126075A', 'AC-36426', 'BW170250', 'MS-29245', 'CS-0090382', 'WS-383 (free base)', 'WS-383', '2247544-02-9']	461.097161	2.43006	positive	mcebio	pluskal_mce_1D1_O15_id
DDINXHAORAAYAD-UHFFFAOYSA-N	DDINXHAORAAYAD	CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(c3c(Cl)c(Cl)ccc3)CC1)cc2	CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(c3c(Cl)c(Cl)ccc3)CC1)cc2	Aripiprazole lauroxil	['Aripiprazole lauroxil', '1259305-29-7', 'Aristada', 'RDC-3317', 'ALKS 9072', 'Aristada initio', 'ALKS 9070', 'RDC 3317', 'Aripiprazole lauroxil [USAN]', 'UNII-B786J7A343', 'ALKS-9070', 'ALKS-9072', 'RDC3317', '[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate', 'B786J7A343', 'CHEBI:90930', 'DTXSID60154997', '(7-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy)-2-oxo-3,4-dihydroquinolin-1(2H)-yl)methyl dodecanoate', 'Dodecanoic acid, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester', 'Aripiprazole lauroxil (USAN)', 'Aristada (TN)', '[7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methyl dodecanoate', 'Dodecanoic acid, [7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2-oxo-1(2H)-quinolinyl]methyl ester', 'aripiprazole-lauroxil', 'Aristada Initio Kit', 'Aripiprazol- Lauroxil', 'SCHEMBL1044330', 'CHEMBL2219425', 'DTXCID5077488', 'ARIPIPRAZOLE LAUROXIL [MI]', 'BCP14993', 'EX-A4069', 'MFCD26967976', 'AKOS030627657', 'ARIPIPRAZOLE LAUROXIL [WHO-DD]', 'DB14185', 'NCGC00532501-01', 'AC-36504', 'AS-35241', 'ARIPIPRAZOLE LAUROXIL [ORANGE BOOK]', 'HY-108751', 'CS-0030962', 'NS00073063', 'D10364', 'EN300-7416466', 'A856290', 'Q25323757', '(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl dodecanoate', 'Dodecanoic acid [7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2-oxo-1(2H)-quinolinyl]methyl ester', 'Aripiprazole lauroxil', 'Aripiprazole Lauroxil', '1259305-29-7']	659.325662	7.3970600000000095	positive	mcebio	pluskal_mce_1D1_O16_id
JKPAJCPZQIJPPS-UHFFFAOYSA-N	JKPAJCPZQIJPPS	CC(C)n1ncc2cnc(Nc3nc(N4CCC(F)(F)C4)nc(C4CCNC4)c3)cc21	CC(C)n1ncc2cnc(Nc3nc(N4CCC(F)(F)C4)nc(C4CCNC4)c3)cc21	GNE-1858	['GNE-1858', '2680616-96-8', 'AKOS040733286', 'MS-27585', 'HY-135892', 'CS-0116108', 'N-(2-(3,3-Difluoropyrrolidin-1-yl)-6-(pyrrolidin-3-yl)pyrimidin-4-yl)-1-isopropyl-1H-pyrazolo[4,3-c]pyridin-6-amine', 'N-[2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-ylpyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine', 'GNE-1858', 'GNE-1858', None]	428.224849	1.84314	positive	mcebio	pluskal_mce_1D1_O16_id
WVULKSPCQVQLCU-BUXLTGKBSA-N	WVULKSPCQVQLCU	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	glycodeoxycholic acid	['glycodeoxycholic acid', '360-65-6', 'Deoxycholylglycine', 'Glycodeoxycholate', 'Glycodesoxycholic acid', 'GDCA', 'Deoxycholic acid glycine conjugate', 'Deoxyglycocholic acid', 'Glycyldeoxycholic acid', 'CHEMBL258605', 'CHEBI:27471', 'DS124M0828', 'Sodium glycyldeoxycholate', 'Glycodeoxycholate (Sodium)', 'N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine', 'Glycine, N-(3.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oyl)-', 'Glykodesoxycholsaeure', 'Glykodesoxycholsaeure [German]', 'UNII-DS124M0828', 'Glycine, N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)-', 'GLYCINE, N-((3.ALPHA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL)-', 'Glycine, N-[(3.alpha.,5.beta.,12.alpha.)-3,12-dihydroxy-24-oxocholan-24-yl]-', 'Glycine, N-[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]-', 'Glykodesoxycholsaure', '5-beta-Cholan-24-oic acid, glycodeoxy-', 'Cholane, glycine deriv.', '16409-34-0', 'Spectrum5_002013', 'bmse000644', 'GLYCODEOXYCHOLIC_ACID', 'SCHEMBL24841', 'GTPL4714', 'BDBM50375587', 'LMST05030006', 'AKOS025290392', 'Glycodeoxycholic acid monohydrate (GDCA)', '2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid', 'HY-125731', 'CS-0093438', 'NS00015129', 'C05464', 'F20550', 'G-5420', 'Q5572601', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine', 'BRD-K68144790-001-01-2', 'N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-glycine', 'GLYCINE, N-(3-alpha,12-alpha-DIHYDROXY-5-beta-CHOLAN-24-YL)-', '3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANIC ACID-24-GLYCINE', '5.beta.-Cholan-24-amide, N-(carboxymethyl)-3.alpha.,12.alpha.-dihydroxy-', 'N-((3-alpha,5-beta,12-alpha)-3,12-Dihydroxy-24-oxocholan-24-yl)-glycine', '2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid', 'MFCD00067133', 'STL565143', 'N-[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]glycine', 'glycodeoxycholic acid', 'Glycodeoxycholic Acid', '360-65-6']	449.314123	3.594100000000002	both	mcebio	pluskal_mce_1D1_O16_id
JCQLYHFGKNRPGE-FCVZTGTOSA-N	JCQLYHFGKNRPGE	OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	lactulose	['lactulose', 'D-Lactulose', 'Bifiteral', 'Cephulac', 'Chronulac', 'Constilac', 'Acilac', 'Cholac', 'Constulose', 'Isolactose', 'Lactulosum', 'Enulose', 'Generlac', 'Heptalac', 'Lactulosa', 'Laevolac', 'Laxilose', 'Portalac', 'Kristalose', '4618-18-2', 'Duphalac', 'Lactulosum [Latin]', 'Actilax', 'Lattulosio', 'Lactulosum [INN-Latin]', 'Lactulosa [INN-Spanish]', 'UNII-9U7D5QH5AE', 'Lactulose jp17', 'EINECS 225-027-7', '4-O-beta-D-Galactopyranosyl-D-fructose', 'BRN 0093773', 'CHEBI:6359', '4-galactosyl fructose', 'DTXSID5045833', '4-O-beta-D-Galactopyranosyl-D-fructofuranose', '58166-24-8', '4-O-beta-D-galactopyranosyl-beta-D-fructofuranose', 'NSC-757082', '9U7D5QH5AE', '9XH2P2N8EP', '(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'DTXCID3025833', '4-O-beta-D-Galattopiranosil-D-fruttofuranosio', '5-17-07-00214 (Beilstein Handbook Reference)', 'Fructofuranose, 4-O-beta-D-galactopyranosyl-, D-', 'Lactulosum (Latin)', 'Lactulose [USAN:USP:INN:BAN:JAN]', 'NSC 757082', '58166-25-9', 'Lactulosa [Spanish]', 'Lattulosio [Italian]', 'Lactulosum (INN-Latin)', 'Lactulosa (INN-Spanish)', 'alpha-Lactulose', 'Cephulac (TN)', 'Lactulose (USAN:USP:INN:BAN:JAN)', 'Lactulose, >95%', '(2S,3R,4S,5R,6R)-2-(((2R,3S,4S,5R)-4,5-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'CAS-4618-18-2', 'SR-05000002084', 'UNII-9XH2P2N8EP', 'BRN 6278818', '4-beta-D-Galactosido-(1,4)-D-fructose', 'delta-Lactulose', 'D-Fructose, 4-O-beta-D-galactopyranosyl-', '4-O-b-D-Galactopyranosyl-D-fructose', 'Lactulose Solution', 'Chronulac (TN)', 'NCGC00094707-01', 'W9T', 'beta-D-Fructofuranose, 4-O-beta-D-galactopyranosyl-', '4-O-beta-D-Galattopiranosil-D-fruttofuranosio [Italian]', 'Spectrum_000857', 'Spectrum2_001159', 'Spectrum3_000478', 'Spectrum4_000962', 'Spectrum5_000908', '.ALPHA.-LACTULOSE', 'SCHEMBL18912', 'BSPBio_002216', 'KBioGR_001303', 'KBioSS_001337', 'DivK1c_000064', 'SPECTRUM1500363', 'SPBio_001117', 'Lactulose (JP17/USP/INN)', 'alpha-D-Fructofuranose, 4-o-beta-D-galactopyranosyl-', 'CHEMBL296306', 'HMS500D06', 'KBio1_000064', 'KBio2_001337', 'KBio2_003905', 'KBio2_006473', 'KBio3_001436', 'A06AD11', 'NINDS_000064', 'HMS1920J03', 'HMS2094G15', 'Pharmakon1600-01500363', 'Tox21_111318', 'BDBM50377984', 'CCG-39552', 'NSC757082', 'AKOS024283994', 'Tox21_111318_1', 'DB00581', 'IDI1_000064', 'Lactulose Solution USP, 10 g/15 mL', 'NCGC00142624-01', 'NCGC00142624-02', 'NCGC00142624-03', 'NCGC00142624-05', '2-[(3S,4S,2R,5R)-2,5-bis(hydroxymethyl)-4,5-dihydroxyoxolan-3-yloxy](2S,4S,3R, 5R,6R)-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol', '4-O-b-D-galactopyranosyl-D-Fructofuranose', 'beta-D-Galactopyranosyl-(1->4)-D-fructose', '4-O-beta-delta-Galactopyranosyl-delta-fructose', 'C07064', 'D00352', 'AB00052029_02', 'EN300-19791535', 'Q422689', '4-O-beta-delta-galactopyranosyl-delta-Fructofuranose', 'SR-05000002084-1', 'SR-05000002084-4', '.ALPHA.-D-FRUCTOFURANOSE, 4-O-.BETA.-D-GALACTOPYRANOSYL-', '4-O-β-D-Galactopyranosyl-D-fructose', 'lactulose', 'Lactulose', '4618-18-2']	342.116212	-5.395599999999993	missing	mcebio	pluskal_mce_1D1_O16_id
NQPDXQQQCQDHHW-UHFFFAOYSA-N	NQPDXQQQCQDHHW	CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1	CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1	Triclabendazole	"['Triclabendazole', '68786-66-3', 'Fasinex', '6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzo[d]imidazole', 'Egaten', 'Triclabendazol', 'Triclabendazolum', 'NVP-EGA230', 'EGA230B', 'CCRIS 8988', '5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzimidazole', 'CGA 89317', 'Triclabendazol [INN-Spanish]', 'Triclabendazolum [INN-Latin]', 'NSC-759250', 'DTXSID7043952', 'UNII-4784C8E03O', '6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole', '6-Chloro-5-(2,3-dichlorophenoxy)-2-methylthio-benzimidazole', '4784C8E03O', 'CPD000466357', 'MLS001424101', 'CHEMBL1086440', 'DTXCID5023952', '1H-Benzimidazole, 6-chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-', 'CGA89317', '1H-BENZIMIDAZOLE, 5-CHLORO-6-(2,3-DICHLOROPHENOXY)-2-(METHYLTHIO)-', 'NSC 759250', 'NCGC00164610-01', 'SMR000466357', '5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylthio)benzimidazole', '5-CHLORO-6-(2,3-DICHLOROPHENOXY)-2-(METHYLSULFANYL)-1H-1,3-BENZODIAZOLE', 'Triclabendazol (INN-Spanish)', 'Triclabendazolum (INN-Latin)', 'TRICLABENDAZOLE (MART.)', 'TRICLABENDAZOLE [MART.]', '6-chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzimidazole', '6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole', 'Fasinex (TN)', 'Egaten (TN)', '6-chloro-5-(2,3-dichlorophenoxy)-2-methylthiobenzimidazole', 'Triclabendazole Micronized', 'Triclabendazole 100 microg/mL in Acetonitrile', 'TRICLABENDAZOLE [MI]', 'Oprea1_236106', 'Triclabendazole (USAN/INN)', 'TRICLABENDAZOLE [INN]', 'cid_50248', 'MLS000759473', 'MLS000876812', 'SCHEMBL165712', 'TRICLABENDAZOLE [USAN]', 'TRICLABENDAZOLE [WHO-DD]', 'BDBM58491', 'CHEBI:94759', 'P02BX04', 'NQPDXQQQCQDHHW-UHFFFAOYSA-N', 'Triclabendazole [USAN:INN:BAN]', 'HMS2051E16', 'HMS2232D14', 'HMS3370H02', 'HMS3393E16', 'HMS3652M16', 'HMS3715P16', 'HMS3744I09', 'KUC103451N', 'Pharmakon1600-01505786', 'HY-B0621', 'Tox21_112231', 'CGA-89317', 'MFCD00864519', 'NSC759250', 's4114', 'TRICLABENDAZOLE [ORANGE BOOK]', 'AKOS005439340', 'AKOS015950804', 'AC-7627', 'AT10531', 'CCG-100881', 'CCG-268150', 'DB12245', 'KS-5329', 'NC00131', 'SB17173', 'NCGC00164610-02', 'SBI-0207022.P001', 'CAS-68786-66-3', 'FT-0602564', 'NS00000576', 'SW197511-2', 'T2826', 'D07364', 'AB00639964-10', 'AB00639964_12', 'AB00639964_13', 'A836250', 'Q419739', 'SR-01000759363', 'SR-01000759363-4', 'Triclabendazole, VETRANAL(TM), analytical standard', 'BRD-K81916719-001-05-5', 'Z3069281092', '6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)benzimidazole', 'Triclabendazole, EuropePharmacopoeia (EP) Reference Standard', ""5-Chloro-6-(2',3'-dichlorophenoxy)-2-(methylthio)benzimidazole"", '5-chloro-6-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzo[d]imidazole', '6-chloro-5-(2,3-dichlorophenoxy)-2-(methylsulfanyl)-1H-1,3-benzodiazole', '5-[2,3-bis(chloranyl)phenoxy]-6-chloranyl-2-methylsulfanyl-1H-benzimidazole', '6-CHLORO-2-(METHYLSULFANYL)-1H-1,3-BENZIMIDAZOL-5-YL (2,3-DICHLOROPHENYL) ETHER', '6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;Triclabendazole', 'Triclabendazole for system suitability, EuropePharmacopoeia (EP) Reference Standard', 'JA9', '5-chloro-6-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole', 'STK332284', '6-chloro-5-(2,3-dichlorophenoxy)-2-(methylsulfanyl)-1H-benzimidazole', 'Triclabendazole', 'Triclabendazole', '68786-66-3']"	357.950117	4.576050000000002	both	mcebio	pluskal_mce_1D1_O16_id
ZXWHESBABUHJBE-UHFFFAOYSA-N	ZXWHESBABUHJBE	Cc1ccc(C(=O)Nc2cc(C(=O)O)c(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2)cc1	Cc1ccc(C(=O)Nc2cc(C(=O)O)c(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2)cc1	BRD5529	"['BRD5529', '1358488-78-4', 'methylbenzamido)nicotinic acid', ""2-{4'-carbamoyl-[1,4'-bipiperidin]-1'-yl}-5-(4-methylbenzamido)pyridine-3-carboxylic acid"", ""2-(4'-Carbamoyl-[1,4'-bipiperidin]-1'-yl)-5-(4- methylbenzamido)nicotinic acid"", '2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid', 'SCHEMBL20870698', 'AKOS021933645', 'AC-36735', 'MS-28578', 'HY-115497', 'CS-0087206', 'EN300-6499440', 'BRD-K99005529-001-01-6', 'BRD-K99005529-001-02-4', ""2-(4'-Carbamoyl-[1,4'-bipiperidin]-1'-yl)-5-(4-"", 'BRD5529', 'BRD5529', '1358488-78-4']"	465.237604	1.72537	both	mcebio	pluskal_mce_1D1_O16_id
HSFAATUFWDDUGW-UHFFFAOYSA-N	HSFAATUFWDDUGW	CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1	CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1	SSTC3	['SSTC3', '1242422-09-8', '4-(N-methyl-N-(4-(trifluoromethyl)phenyl)sulfamoyl)-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide', '4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide', 'SCHEMBL663231', 'AKOS040739116', 'MS-29619', '(4-(pyridin-2-yl)thiazol-2-yl)benzamide', 'HY-120675', 'CS-0078693', '4-(N-Methyl-N-(4-(trifluoromethyl)phenyl)sulfamoyl)-N-', 'SSTC3', 'SSTC3', '1242422-09-8']	518.069417	3.942630000000003	both	mcebio	pluskal_mce_1D1_O16_id
RKUNBYITZUJHSG-PJPHBNEVSA-N	RKUNBYITZUJHSG	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2	ATROPINE	['ATROPINE', 'dl-Hyoscyamine', '51-55-8', 'Tropine tropate', 'Atropen', 'Atropin', 'dl-Tropyltropate', 'Atropinol', 'Eyesules', 'Isopto-atropine', 'Troyl tropate', 'hyoscyamine', 'Atropina', 'Atropin-flexiolen', '(+,-)-Tropyl tropate', 'Atropin [German]', 'Atropina [Italian]', '(+-)-hyoscyamine', 'Tropine, tropate (ester)', '(+-)-atropine', 'Tropic acid, ester with tropine', '(+/-)-Atropine', '(+/-)-Hyoscyamine', 'CCRIS 3080', 'Atropine (USP)', 'Atropine sulfate', 'Tropic acid, 3-alpha-tropanyl ester', 'Atropinum', 'HSDB 2199', 'DL-Tropanyl 2-hydroxy-1-phenylpropionate', '2-Phenylhydracrylic acid 3-alpha-tropanyl ester', 'AI3-60219', 'beta-Phenyl-gamma-oxypropionsaure-tropyl-ester [German]', 'DL-Tropyl tropate', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester)', 'beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester [German]', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate', 'tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate', 'MLS000069795', 'Tropine tropate;DL-Hyoscyamine', 'DTXSID4020113', 'CHEBI:16684', '7C0697DR9I', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate', 'endo-(+/-)-alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester', 'Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3,2,1)oct-3-yl ester, endo-(+-)-', 'NCGC00017333-03', 'SMR000058248', 'alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'AB00694549-11', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-', 'DTXCID20113', 'CAS-51-55-8', 'Atropen (TN)', 'Protamine & Atropine', 'Atropine [USP:BAN]', '5908-99-6', 'EINECS 200-104-8', 'Tropine (+/-)-tropate', 'ropine tropate', 'UNII-7C0697DR9I', '(3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL TROPATE', 'NCGC00159345-02', '3-tropoyloxytropane', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester)', 'ATROPINE [MI]', 'ATROPINE [VANDF]', 'ATROPINUM [HPUS]', 'Opera_ID_1088', 'ATROPINE [MART.]', 'beta-Phenyl-gamma-oxypropionsaure-tropyl-ester', 'ATROPINE [USP-RS]', 'ATROPINE [WHO-DD]', 'bmse000649', 'beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester', 'SCHEMBL2812', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate', 'Atropine, analytical standard', 'GTPL320', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'MLS001148094', 'MLS002695888', 'ATROPINE [GREEN BOOK]', 'ATNAA COMPONENT ATROPINE', 'ATROPINE [EP IMPURITY]', 'ATROPINE [ORANGE BOOK]', 'CHEMBL254656', 'CHEMBL475124', 'CHEMBL517712', 'cid_174174', 'MEGxp0_001878', 'Atropine ((+/-)-Hyoscyamin)', 'ATROPINE [EP MONOGRAPH]', 'ATROPINE [USP MONOGRAPH]', 'ATROPINE, (+/-)-', 'SCHEMBL26698079', 'ACon1_000046', 'CHEBI:78734', 'DUODOTE COMPONENT ATROPINE', '(1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate', 'ATROPINE ((+/-)-)', 'Atropine, >=95.0% (NT)', 'RKUNBYITZUJHSG-SPUOUPEWSA-N', 'ATROPINE COMPONENT OF ATNAA', 'BDBM200229', 'DTXSID601141720', 'HMS2089A16', 'HMS2231G17', 'HMS3259M13', 'BCP15060', 'HY-B1205', 'ATROPINE COMPONENT OF DUODOTE', 'Atropine, >=99% (TLC), powder', 'Tox21_110816', 'Tox21_111590', 'Tox21_200487', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester) (8CI)', 'BDBM50403547', 'MFCD00022622', 's4713', 'AKOS015955538', 'CS-4834', 'DB00572', 'NC00493', 'NCGC00017333-02', 'NCGC00017333-04', 'NCGC00017333-05', 'NCGC00017333-06', 'NCGC00142514-01', 'NCGC00142514-03', 'NCGC00258041-01', 'NCGC00385525-01', 'AS-56020', 'Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-', 'Atropine, meets USP testing specifications', 'C1504', 'FT-0627165', 'C01479', 'D00113', 'Q26272', 'AB00694549-12', 'AB00694549_14', 'rac-tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate', 'BRD-A27290375-001-01-8', 'BRD-A27290375-330-01-1', 'Atropine, European Pharmacopoeia (EP) Reference Standard', 'HOMATROPINE HYDROBROMIDE IMPURITY D [EP IMPURITY]', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL (+/-)-TROPATE (ESTER)', '(3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl alpha-(hydroxymethyl)benzeneacetate', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate', 'Atropine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'rac-(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '16175-85-2', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-(3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, ENDO-(+/-)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+/-)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo [3.2.1]oct-3-yl ester, endo-(+/-)-', 'alpha-Hydroxymethylphenylacetic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-yl ester', '(1beta,3alpha,5beta)-3-[(3-Hydroxy-1-oxo-2-phenylpropyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane', 'Atropine (sulfate monohydrate)', 'Atropine sulfate monohydrate', 'Atropine sulfate hydrate', 'Isopto Atropine', 'Tropini sulfas', 'atropinum sulphuricum', 'Atropt', 'UNII-03J5ZE7KA5', 'Atropine sulfate [USP:JAN]', '03J5ZE7KA5', 'Atropine Sulfate Ansyr Plastic Syringe', 'Atropine sulphate', 'Hyoscyamine sulfate', 'L-HYOSCYAMINE HEMISULFATE SALT', 'NSC-755889', '620-61-1', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)- (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, SULFATE (2:1) (SALT), MONOHYDRATE', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate (2:1) (salt), monohydrate', 'Prestwick_960', 'MFCD00074815', 'Isopto Atropine (TN)', 'C17H23NO3.1/2H2O4S', 'endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate sulfate dihydrate(2:1:2)', 'C17-H23-N-O3.1/2H2-O4-S', 'Atropine sulfate (JP17/USP)', 'ATROPINE SULFATE [VANDF]', 'CHEMBL3182372', 'Atropine sulfate salt monohydrate', 'ATROPINE SULFATE [MART.]', 'SYD-101', 'ATROPINE SULFATE [USP-RS]', 'ATROPINE SULFATE [WHO-IP]', 'HMS3655N21', 'HMS3884D09', 'BCP13905', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-, sulfate (2:1) (salt), monohydrate', 'ATROPINUM SULPHURICUM [HPUS]', 's2130', 'AKOS025310111', 'AKOS037748806', 'ATROPINE SULFATE [ORANGE BOOK]', 'ATROPINE SULFATE HYDRATE [JAN]', 'ATROPINE SULFATE [EP MONOGRAPH]', 'ATROPINI SULFAS [WHO-IP LATIN]', 'CCG-270381', 'LOGEN COMPONENT ATROPINE SULFATE', 'LONOX COMPONENT ATROPINE SULFATE', 'NSC 755889', 'ATROPINE SULFATE [USP MONOGRAPH]', 'ATROPINE SULFATE MONOHYDRATE [MI]', 'LOMOTIL COMPONENT ATROPINE SULFATE', 'MOTOFEN COMPONENT ATROPINE SULFATE', 'NCGC00164430-01', 'AS-11761', 'BP-12856', 'COLONAID COMPONENT ATROPINE SULFATE', 'DI-ATRO COMPONENT ATROPINE SULFATE', 'LO-TROL COMPONENT ATROPINE SULFATE', 'LOMANATE COMPONENT ATROPINE SULFATE', 'PD087073', 'ATROPINE SULFATE COMPONENT OF LOGEN', 'ATROPINE SULFATE COMPONENT OF LONOX', 'LOW-QUEL COMPONENT ATROPINE SULFATE', '1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol, (-)-tropate (ester), sulfate (2:1) (salt)', 'ATROPINE SULFATE COMPONENT OF COLONAID', 'ATROPINE SULFATE COMPONENT OF DI-ATRO', 'ATROPINE SULFATE COMPONENT OF LO-TROL', 'ATROPINE SULFATE COMPONENT OF LOMANATE', 'ATROPINE SULFATE COMPONENT OF LOMOTIL', 'ATROPINE SULFATE COMPONENT OF MOTOFEN', 'ATROPINE SULFATE MONOHYDRATE [WHO-DD]', 'ENLON-PLUS COMPONENT ATROPINE SULFATE', 'SW220294-1', 'ATROPINE SULFATE COMPONENT OF LOW-QUEL', 'ATROPINE SULFATE COMPONENT OF ENLON-PLUS', 'D02069', 'Q27247569', 'Atropine sulfate salt monohydrate, >=97% (TLC), crystalline', 'Atropine sulfate salt monohydrate, tested according to Ph.Eur.', 'Atropine sulfate, British Pharmacopoeia (BP) Reference Standard', 'Atropine sulfate, European Pharmacopoeia (EP) Reference Standard', 'Atropine sulfate, United States Pharmacopeia (USP) Reference Standard', 'Atropine Sulfate, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-ENDO-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL .ALPHA.-(HYDROXYMETHYL)BENZENEACETATE SULFATE (2:1) (SALT) MONOHYDRATE', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL (+/-)-TROPATE (ESTER), SULFATE (2:1) (SALT) MONOHYDRATE', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL (+/-)-TROPATE (ESTER), SULPHATE (2:1) (SALT) MONOHYDRATE', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)- (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, SULPHATE (2:1) (SALT), MONOHYDRATE', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:1) (salt)', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, ENDO-(+/-)-, SULFATE (2:1) (SALT), MONOHYDRATE', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, ENDO-(+/-)-, SULPHATE (2:1) (SALT), MONOHYDRATE', 'Tropine tropate (sulfate monohydrate); DL-Hyoscyamine (sulfate monohydrate)', 'ATROPINE', 'Atropine (sulfate monohydrate)', '5908-99-6']	289.167794	1.87619	positive	mcebio	pluskal_mce_1D1_O16_id
RZCNASHHHSKTGP-UHFFFAOYSA-N	RZCNASHHHSKTGP	NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1	NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1	UNC3230	['UNC3230', '1031602-63-7', 'UNC 3230', '5-(Cyclohexanecarboxamido)-2-(phenylamino)thiazole-4-carboxamide', 'CHEMBL4303547', '5-[(Cyclohexylcarbonyl)amino]-2-(phenylamino)-thiazolecarboxamide', 'SCHEMBL22468228', 'BCP33007', 'EX-A3497', 'BDBM50599593', 'AKOS002060279', 'CCG-192274', 'UNC-3230; UNC 3230', 'NCGC00387258-04', 'AS-16444', 'HY-110150', 'CS-0033010', 'E78406', 'A898862', '2-anilino-5-(cyclohexanecarbonylamino)-1,3-thiazole-4-carboxamide', 'UNC3230', 'UNC3230', '1031602-63-7']	344.130697	2.30786	both	mcebio	pluskal_mce_1D1_O16_id
DHSUYTOATWAVLW-WFVMDLQDSA-N	DHSUYTOATWAVLW	CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(=O)O)C(=O)O	CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O	Cilastatin	['Cilastatin', '82009-34-5', 'Cilastatina', 'Cilastatine', 'Cilastatinum', 'MK-791', 'Cilastatin (INN)', 'MK0791', 'CHEBI:3697', '(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoic acid', 'Cilastatin acid', '141A6AMN38', 'MK 0791', 'Cilastatine [French]', 'Cilastatinum [Latin]', 'CILASTATIN [INN]', 'Cilastatina [Spanish]', 'Cilastatin [INN:BAN]', '(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine', '(Z)-7-(((R)-2-amino-2-carboxyethyl)thio)-2-((S)-2,2-dimethylcyclopropane-1-carboxamido)hept-2-enoic acid', 'Cilastin', '(L)-7-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid', '(Z)-7-((R)-2-Amino-2-carboxy-ethylsulfanyl)-2-[((S)-2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid', 'NCGC00181346-01', 'EINECS 279-875-8', 'Cilastastin', 'UNII-141A6AMN38', 'MFCD00867379', 'MK791', 'CILASTATIN [MI]', '81129-83-1', 'CILASTATIN [VANDF]', 'CHEMBL766', 'CILASTATIN [WHO-DD]', 'SCHEMBL37051', '2-Heptenoic acid, 7-((2-amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-, (R-(R*,S*-(Z)))-', 'BIDD:GT0782', 'GTPL5166', 'DTXSID8048238', 'EX-A4954', 'HY-A0166', 'AC-268', 'BDBM50367502', 'AKOS015962144', 'CS-8177', 'DB01597', '(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid', 'DS-11972', 'NS00000334', 'C01675', 'D07698', 'A840230', 'Q418201', 'SR-01000781260', 'SR-01000781260-3', '(Z)-7-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropyl]carbonylamino]hept-2-enoic acid', '(Z)-7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid', '2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, (2Z)-', '(Z)-7-[(2S)-2-amino-3-hydroxy-3-oxopropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid', 'A16977', 'Cilastatin', 'Cilastatin', '82009-34-5']	358.156243	1.4326000000000003	both	mcebio	pluskal_mce_1D1_O16_id
MOVRKLZUVNCBIP-RFZYENFJSA-N	MOVRKLZUVNCBIP	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	Prednisone acetate	"['Prednisone acetate', 'Prednisone 21-acetate', '125-10-0', 'Cortancyl', 'Delcortin', 'Deltalone', 'Nisone', 'delta-corlin', 'delta1-Cortisone-21-acetate', 'Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-', ""delta'-Dehydrocortisone acetate"", 'prednisone-21-acetate', 'NSC 10965', 'U 6167', 'OU93QEL83U', '17-Hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl acetate', '21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione', 'CHEBI:34655', '.DELTA.1-Cortisone-21-acetate', 'NSC-10965', '[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', '1,4-Pregnadien-17alpha,21-diol-3,11,20-trione-21-acetate', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate', 'MLS002638169', 'EINECS 204-726-0', 'UNII-OU93QEL83U', 'BRN 2342061', '.delta.-Corlin', '1,4-Pregnadien-17-alpha,21-diol-3,11,20-trione-21-acetate', 'Prednisone, 21-acetate', '4-08-00-03532 (Beilstein Handbook Reference)', 'MLS001164126', 'SCHEMBL180409', 'delta-1-Dehydrocortison acetate', 'CHEMBL1507567', 'DTXSID20154539', 'HMS2877O11', "".DELTA.'-Dehydrocortisone acetate"", '.DELTA.1-Dehydrocortisone acetate', 'PREDNISONE ACETATE [MART.]', '21-(Acetyloxy)-17-hydroxy-pregna-1,4-diene-3,11,20-trione', 'BCP11153', 'HY-B1832', 'NSC10965', 'PREDNISONE ACETATE [WHO-DD]', 'PREDNISONE 21-ACETATE [MI]', 'MFCD00200229', 's5489', 'AKOS015901581', 'DB14646', 'NCGC00246186-01', 'AS-12961', 'SMR000539571', 'PREDNISONE IMPURITY E [EP IMPURITY]', 'CS-0013902', 'NS00024024', 'D08416', 'EN300-23248413', 'J-005194', 'Q27116200', 'Pregna-1,11,20-trione, 21-(acetyloxy)-17-hydroxy-', 'Pregna-1,11,20-trione, 17,21-dihydroxy-, 21-acetate', '21-(Acetyloxy)-17-hydroxypregna-1,4-diene-3,11,20-trione', '1,4-Pregnadien-17.alpha.,21-diol-3,11,20-trione-21-acetate', '17-Hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl acetate, (17.alpha.)- #', '2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', '2-((8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'Prednisone acetate', 'Prednisone acetate', '125-10-0']"	400.188589	2.3366	both	mcebio	pluskal_mce_1D1_O17_id
JNNOSTQEZICQQP-UHFFFAOYSA-N	JNNOSTQEZICQQP	Clc1cc2c(cc1)Nc1ccccc1C(N1CCNCC1)=N2	Clc1cc2c(cc1)Nc1ccccc1C(N1CCNCC1)=N2	N-Desmethylclozapine	['N-Desmethylclozapine', 'Norclozapine', '6104-71-8', 'Desmethylclozapine', 'N-desmethyl clozapine', 'Normethylclozapine', 'Demethylclozapine', 'NDMC', 'N-desmethyl-clozapine', '8-Chloro-11-(1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine', 'N-DEMETHYLCLOZAPINE', 'CHEMBL845', '8-chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', 'CHEBI:64050', '1I9001LWY8', 'MFCD00210189', '3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine', '8-Chloro-11-piperazin-1-yl-5H-dibenzo[b,e][1,4]diazepine', 'Norclozapine;Desmethylclozapine;Normethylclozapine', '8-Chloro-11-(1-piperazinyl)-5H-dibenzo[b,E][1,4]diazepine', '8-chloro-11-piperazin-1-yl-5H-dibenzo(B,E)(1,4)diazepine', '5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(1-piperazinyl)-', 'UNII-1I9001LWY8', '5H-Dibenzo(b,e)(1,4)diazepine, 8-chloro-11-(1-piperazinyl)-', 'Clozapine-M nor', 'ACP 104', '8-Chloro-11-(1-piperazinyl)-5H-dibenzo[B,E][1,4]diazepine; Clozapine Imp. C (EP); 8-Chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine; Desmethylclozapine; Norclozapine; Clozapine Impurity C', 'Tocris-1007', 'GTPL333', 'SCHEMBL678149', 'SCHEMBL781423', '8-Chloro-11-piperazinyl-5H-dibenzo[b,e][1,4]diazepine', 'DTXSID0042616', 'BDBM82478', 'CHEBI:92174', 'Desmethylclozapine (Norclozapine)', 'ACP-104', 'HMS3261I18', 'HMS3267M21', 'HMS3411P14', 'HMS3675P14', 'BCP30683', 'CAS_2820', 'HY-G0021', 'NSC_2820', 'Tox21_500448', 'BDBM50122054', 'AKOS015961221', 'CCG-221752', 'CS-6103', 'LP00448', 'SDCCGSBI-0633715.P001', 'NCGC00024936-01', 'NCGC00024936-02', 'NCGC00024936-03', 'NCGC00024936-06', 'NCGC00261133-01', 'NCGC00390290-01', '1ST10290', 'AC-13127', 'LS-14564', 'Norclozapine (N-desmethylclozapine) (M2)', 'CLOZAPINE IMPURITY C [USP IMPURITY]', 'D5844', 'FT-0666152', 'NS00010419', 'EN300-6732832', 'SR-01000597458', 'Q5264612', 'SR-01000597458-1', 'BRD-K10042277-001-02-7', 'BRD-K10042277-001-04-3', 'Desmethylclozapine (Norclozapine) 1.0 mg/ml in Methanol', 'Z2242153190', '3-chloro-6-piperazin-1-yl-5H-benzo[c][1,5]benzodiazepine', '8-Chloro-11-(1-piperazinyl)-5H-dibenzo[b,e]-[1,4]diazepine', '(E)-8-chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', '8-Chloro-11-(1-piperazinyl)-5H-dibenzo[b,E][1,4]diazepine #', 'Norclozapine; Desmethylclozapine; Normethylclozapinee; ACP-104; ACP104; ACP 104', '6-chloro-10-(piperazin-1-yl)-2,9-diazatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', 'Norclozapine; Desmethylclozapine; Normethylclozapine', 'N-Desmethylclozapine', 'N-Desmethylclozapine', '6104-71-8']	312.114174	2.18396	positive	mcebio	pluskal_mce_1D1_O17_id
XHDLVMPUSXRZOS-FOIQADDNSA-N	XHDLVMPUSXRZOS	O=C1NCC(=O)N2C1Cc1c([nH]c3ccccc13)C2c1cc2c(cc1)OCO2	O=C1NCC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@H]12)c1ccccc1[nH]3	Nortadalafil	"['Nortadalafil', '171596-36-4', 'Demethyltadalafil', 'N-Desmethyl Tadalafil', 'Demethyl Tadalafil', '(+)-Nortadalafil', '5W59DMB3LD', 'CHEMBL342008', '(2R,8R)-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione', '629652-62-6', 'Desmethyltadalafil (Nortadalafil)', ""(6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione"", ""(6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", ""(6R,12aR)-6-(benzo[d][1,3]dioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", ""Pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-, (6R,12aR)-"", ""Pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-, (6R-trans)-"", 'C21H17N3O4', 'Tadalafil-Nor', 'Desmethyl Tadalafil', ""Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-, (6R,12aR)-; Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-, (6R-trans)-; Nortadalafil"", 'UNII-5W59DMB3LD', 'SCHEMBL1326910', 'DTXSID40431339', 'GLXC-27041', 'BDBM50134133', 'MFCD19443817', 'AKOS027250761', 'CS-0823', 'AS-56845', 'HY-90009', 'C90282', 'A899415', 'EN300-20385208', 'Q27262952', 'Z3244741608', '(2R,8R)-2-(1,3-dioxaindan-5-yl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11(16),12,14-tetraene-4,7-dione', '(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.0?,?.0??,??]heptadeca-1(10),11(16),12,14-tetraene-4,7-dione', ""(5R,6R)-6-Benzo[1,3]dioxol-5-yl-2,3,6,7,12,12a-hexahydro-pyrazino[1'',2'':1,6]pyrido[3,4-b]indole-1,4-dione"", 'Pyrazino[1 inverted exclamation marka,2 inverted exclamation marka:1,6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-, (6R,12aR)-rel-', '(2R,8R)-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione', 'J3.513.666E', 'Nortadalafil', 'Nortadalafil', '171596-36-4']"	375.121906	0.3517299999999999	both	mcebio	pluskal_mce_1D1_O17_id
SOVUOXKZCCAWOJ-HJYUBDRYSA-N	SOVUOXKZCCAWOJ	CN(C)c1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1	CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1	Tigecycline	['Tigecycline', '220620-09-7', 'Tygacil', 'WAY-GAR-936', 'GAR-936', 'TBG-MINO', 'GAR 936', 'CHEBI:149836', 'Tigecycline hydrate', '(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '70JE2N95KR', '(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'DTXSID2048581', '(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Tigecycline [USAN]', 'Tigilcycline', 'GAR-936,Tigecycline', 'Tygacil(TM)', '(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((2-((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-[[[(1,1-DIMETHYLETHYL)AMINO]ACETYL]AMINO]-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'Tygacil (TN)', 'Tigecyclin', 'GAR936', 'MFCD00935753', '9-t-Butylglycylamido minocycline', 'Haizheng Li Xing', 'Tigecycline 95%', 'NCGC00183095-01', '(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide; Tygacil; WAY-GAR 936; Glycylcycline;', '(4s,4as,5ar,12as)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'T1C', 'Tigecycline (JAN/USP)', 'TIGECYCLINE [MI]', 'TIGECYCLINE [INN]', 'TIGECYCLINE [JAN]', 'TIGECYCLINE [VANDF]', 'TIGECYCLINE [MART.]', 'UNII-70JE2N95KR', 'TIGECYCLINE [USP-RS]', 'TIGECYCLINE [WHO-DD]', '(4S,4aS,5aR,12aS)-9-(2-(tert-Butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1', 'MLS006010079', 'SCHEMBL101795', 'SCHEMBL105082', 'SCHEMBL237962', 'TIGECYCLINE [EMA EPAR]', 'Tigecycline [USAN:INN:BAN]', 'CHEMBL376140', '9-t-butylglycylamido-minocycline', 'DTXCID8028507', 'GTPL10929', 'HSDB 8172', 'TIGECYCLINE [ORANGE BOOK]', '9-tert-Butylglycylamidominocycline', 'FPZLLRFZJZRHSY-HJYUBDRYSA-N', 'SOVUOXKZCCAWOJ-HJYUBDRYSA-N', 'BCPP000045', 'HMS3714I13', 'TIGECYCLINE [EP MONOGRAPH]', 'TIGECYCLINE [USP MONOGRAPH]', 'BCP01397', 'HY-B0117', 'Tox21_112910', 'BDBM50247905', 'NSC794945', 's1403', 'AKOS015895663', 'AKOS025401452', 'AKOS037643695', 'AC-1798', 'CCG-270150', 'CS-1876', 'DB00560', 'NSC-794945', '9-t-Butylglycylamido-minocycline hydrate', '220620-09-7 (anhy.)', '(4S,12aS)-4,7-Bis(dimethylamino)-9-{2-[(tert-butyl)amino]acetylamino}-3,10,12,12a-tetrahydroxy-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide', '(4S,4AS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxa', '121GE002', 'AS-30703', 'SMR002530064', 'AM20090708', 'CAS-220620-09-7', 'NS00011897', 'T3589', 'D01079', 'AB01566818_01', 'A815890', 'EN300-19769236', 'Q420595', 'Tigecycline, Antibiotic for Culture Media Use Only', 'Q-101396', '(4s,4as,5ar,12as)-9-(2-t-butylaminoacetylamino)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydronaphthacene-2-carboxamide', '(4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-,  (4S,4aS,5aR,12aS)-', 'Tigecycline tetramesylate', 'GAR-936 tetramesylate', 'Tigecycline (tetramesylate)', 'HY-B0117C', 'MS-31821', 'CS-0085031', 'G16611', 'ACT08710', 'Tigecycline', 'Tigecycline (tetramesylate)', '220620-09-7']	585.279863	-0.9764499999999938	both	mcebio	pluskal_mce_1D1_O17_id
IAVUPMFITXYVAF-XPUUQOCRSA-N	IAVUPMFITXYVAF	CCNC1CC(C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2	CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2	dorzolamide	['dorzolamide', '120279-96-1', '4S,6S-Dorzolamide', '(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide', 'Dorzolamide, trans-(-)-', 'UNII-9JDX055TW1', 'Dorzolamide (INN)', '9JDX055TW1', 'CHEBI:4702', '(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE', 'Trusopt (TN)', 'DTXSID7022960', 'DORZOLAMIDE [INN]', '(4S,6S)-4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide', '(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide', '(4S,6S)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE 7,7-DIOXIDE', '4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide', '4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda6-thieno[2,3-b]thiopyran-2-sulfonic acid amide', '4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)-', '4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S-trans)-', 'Dorzolamide (DZA)', 'Dorzolamide [INN:BAN]', 'Dorzolamid', 'Dorzolamida', 'Dorzolamidum', '(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide', 'SR-05000001449', '1cil', '(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide', '(4S,6S)-4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno(2,3-b)thiopyran-2-sulfonic acid amide', '(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide', '4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno(2,3-b)thiopyran-2-sulfonic acid amide', '4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda6-thieno(2,3-b)thiopyran-2-sulfonic acid amide', '4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)-', 'DORZOLAMIDE [MI]', 'Prestwick0_001116', 'Prestwick1_001116', 'Prestwick2_001116', 'Prestwick3_001116', 'DORZOLAMIDE [VANDF]', 'UNII 9JDX055TW1', 'SCHEMBL24061', 'BSPBio_001252', 'DORZOLAMIDE [WHO-DD]', 'MLS006011430', 'BIDD:GT0306', 'SPBio_003116', 'BPBio1_001377', 'CHEMBL218490', 'DTXCID802960', 'GTPL6810', 'BDBM10884', 'Dorzolamide, >=98% (HPLC)', 'S01EC03', 'IAVUPMFITXYVAF-XPUUQOCRSA-N', 'HMS2089O06', 'HY-B0109', 'AKOS005576255', 'CS-1859', 'DB00869', 'NCGC00179244-04', '139066-77-6', '4H-Thieno[2,3-b]thiopyran-2-sulfonamide,4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)-', 'AS-14731', 'SMR004703245', 'AB00514687', 'NS00001504', 'C06969', 'D07871', 'AB00514687-06', 'AB00514687-07', 'AB00514687_08', 'A804484', 'EN300-19766577', 'Q415401', 'J-520426', 'Q-201042', 'SR-05000001449-1', 'BRD-K48617017-003-03-1', '4-ethylamino-5,6-dihydro-6-methyl-7,7-dioxide-4H-thieno(2,3-b)thiopyran-2-sulfonamide', '4-ethylamino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide', '5,6-dihydro-4-ethylamino-6-methyl-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide', '(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide', '(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b]thiopyran-6-sulfonamide', '(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide', '(4S,6S)-4-(ethylamino)-5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide-7,7-dioxide', 'STK645522', '130693-82-2', 'Dorzolamide (hydrochloride)', 'DORZOLAMIDE HYDROCHLORIDE', 'Dorzolamide HCl', 'Trusopt', 'Dorzolomide hydrochloride', 'Cosopt', 'MK-507', 'Dorzolomide HCl', '(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride', 'Dorzolamide (as hydrochloride)', 'QZO5366EW7', 'DTXSID1045530', 'DTXCID9025530', 'CHEBI:4703', '(4S,6S)-4-(Ethylamino)-5,6-dihydro-6-methyl-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide, monohydrochloride', '(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride', '4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, monohydrochloride, (4S-trans)-', 'UNII-QZO5366EW7', 'Dorzolamide hydrochloride [USAN]', '(4S,6S)-4-(Ethylamino)-5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide, monohydrochloride', 'L 671152', 'L671152;MK507', 'L-671,152', 'Dorzolamide hydrochloride [USAN:USP]', 'L671152 hydrochloride;MK507 hydrochloride', 'MK507 hydrochloride', 'MK 0507', 'MK-0507', 'L671152 hydrochloride', 'NCGC00016977-01', 'CAS-130693-82-2', 'SCHEMBL41152', 'MLS002154162', 'CHEMBL1201162', 'Dorzolamide hydrochloride- Bio-X', 'HY-B0109A', 'HMS1571O14', 'EX-A3987', 'Tox21_110720', 'MFCD00884659', 's1375', 'DORZOLAMIDE HYDROCHLORIDE [MI]', 'AKOS005146235', 'AKOS015895951', 'Dorzolamide hydrochloride (JP17/USP)', 'Tox21_110720_1', 'AC-5244', 'CCG-221116', 'CS-1858', 'DORZOLAMIDE HYDROCHLORIDE [JAN]', 'KS-1348', 'DORZOLAMIDE HYDROCHLORIDE [MART.]', 'DORZOLAMIDE HYDROCHLORIDE [VANDF]', 'NCGC00179244-03', 'BD164381', 'DORZOLAMIDE HYDROCHLORIDE [USP-RS]', 'DORZOLAMIDE HYDROCHLORIDE [WHO-DD]', 'SMR001233461', 'MK-507 (L-671152) HCl', 'D4189', 'DORZOLAMIDE HYDROCHLORIDE, TRANS-(-)-', 'C72221', 'D00653', 'DORZOLAMIDE HYDROCHLORIDE [ORANGE BOOK]', 'DORZOLAMIDE HYDROCHLORIDE [USP IMPURITY]', 'COSOPT COMPONENT DORZOLAMIDE HYDROCHLORIDE', 'DORZOLAMIDE HYDROCHLORIDE [USP MONOGRAPH]', 'EN300-19768601', 'DORZOLAMIDE HYDROCHLORIDE COMPONENT OF COSOPT', 'L-671152', 'SR-05000001449-3', 'Q27106441', 'Z2756516872', 'Dorzolamide hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Dorzolamide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Dorzolamide hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide hydrochloride', '(4S,6S)-4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide 4H-Thieno[2,3-b]thiopyran-2-sulfonamide hydrochloride', '122028-16-4', '4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 5,6-dihydro-4-(ethylamino)-6-methyl-, 7,7-dioxide, monohydrochloride, (4S,6S)-', 'L671152 hydrochloride; MK507 hydrochloride', 'dorzolamide', 'Dorzolamide (hydrochloride)', '130693-82-2']	324.02722	0.3412700000000001	both	mcebio	pluskal_mce_1D1_O17_id
YPPZCRZRQHFRBH-UHFFFAOYSA-N	YPPZCRZRQHFRBH	O=C1CCCc2c1cccc2O	O=C1CCCc2c1cccc2O	5-Hydroxy-1-tetralone	['5-Hydroxy-1-tetralone', '28315-93-7', '5-HYDROXY-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE', '5-hydroxy-3,4-dihydro-2H-naphthalen-1-one', '1-Tetralon-5-ol', '1(2H)-Naphthalenone, 3,4-dihydro-5-hydroxy-', '5-HYDROXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-ONE', '5-hydroxytetralone', '3,4-Dihydro-5-hydroxy-1(2H)-naphthalenone', 'MFCD00001693', 'DTXSID0057700', '8605DD71BS', '5-Hydroxy-3,4-dihydro-1(2H)-naphthalenone', '1,2,3,4-Tetrahydro-1-oxo-5-hydroxynaphthalene', '5-Hydroy-1-tetraione', '5-HYDROXYTETRALIN-1-ONE', '1,2,3,4-Tetrahydro-5-hydroxynaphthalen-1-one', 'EINECS 248-958-0', '5-hydroxy-1-oxotetraline', 'SCHEMBL388480', 'UNII-8605DD71BS', '5-Hydroxy-1-tetralone, 99%', 'CHEMBL3561186', 'DTXCID4031489', 'YPPZCRZRQHFRBH-UHFFFAOYSA-', 'AM888', 'BCP09358', 'CS-M1380', '5-HYDROXY-.ALPHA.-TETRALONE', 'Tox21_113911', 's3316', 'AKOS009159375', 'AC-1721', 'MB00107', 'SDCCGMLS-0066118.P001', 'NCGC00262913-01', 'AS-14600', 'HY-76981', 'PD144382', 'SY032015', 'CAS-28315-93-7', '5-hydroxytetralin-1-one;1-TETRALON-5-OL', 'FT-0620463', 'H0614', 'NS00028455', 'EN300-91952', '5-Hydroxy-3,4-dihydro-1(2H)-naphthalenone #', '1-hydroxy-5-oxo-5,6,7,8-tetrahydronaphthalene', 'A819409', 'SR-01000944708', 'SR-01000944708-1', 'W-107059', '1,2,3,4-TETRAHYDRO-5-HYDROXYNAPHTHYL-1-ONE', 'Z1255461110', 'InChI=1/C10H10O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,11H,2,4,6H2', 'DB-047373', '5-Hydroxy-1-tetralone', '5-Hydroxy-1-tetralone', '28315-93-7']	162.06808	1.33937	negative	mcebio	pluskal_mce_1D1_O17_id
WXNXCEHXYPACJF-UHFFFAOYSA-N	WXNXCEHXYPACJF	CC(=O)NC(CC(C)C)C(=O)O	CC(=O)NC(CC(C)C)C(=O)O	N-Acetyl-DL-leucine	['N-Acetyl-DL-leucine', 'Acetylleucine', '99-15-0', 'Ac-DL-Leu-OH', '2-acetamido-4-methylpentanoic acid', 'Tanganil', 'N-Acetyl-D,L-leucine', 'Acetyl-DL-leucine', 'Acetylleucine [INN]', '(R,S)-N-Acetylleucin', 'Acetylleucine, dl-', 'L-Leucine, N-acetyl-', 'DL-Leucine, N-acetyl-', 'NSC-122020', 'K76S41V71X', 'MFCD00026498', 'Acetylleucine (INN)', 'NSC-758152', 'Acetileucina', 'Acetylleucinum', 'Acetileucina [Spanish]', 'Acetylleucinum [Latin]', 'SR-01000391875', 'UNII-K76S41V71X', 'NSC-206316', 'Acetyl DL-leucine', 'N-Acetylleucine #', 'Tanganil (TN)', 'EINECS 202-734-9', 'RP 7452', 'N-Acetyl-D-leucine??', 'ACETYLLEUCINE [MI]', 'Leucine, N-acetyl-, DL-', 'Oprea1_806534', 'MLS002207045', 'ACETYLLEUCINE [MART.]', 'SCHEMBL282371', 'ACETYLLEUCINE [WHO-DD]', 'CHEMBL1875805', 'DTXSID40859594', 'CHEBI:166830', 'HMS1607L21', 'HY-B1442', 'NSC122020', 'NSC203436', 'NSC206311', 'NSC206316', 'AKOS000132161', 'AKOS016039425', 'CS-4647', 'DB13226', 'FD20065', 'NSC 122020', 'NSC 758152', 'NSC-203436', 'NSC-206311', 'AC-24095', 'AS-14331', 'SMR001306703', 'SY008073', 'SY013106', 'SY062212', 'A0097', 'AM20120403', 'EU-0067605', 'FT-0602607', 'FT-0624387', 'FT-0629837', 'NS00126509', 'D07350', 'EN300-297596', 'M03064', 'Q-100915', 'Q2823840', 'SR-01000391875-1', 'SR-01000391875-2', 'SR-01000391875-3', 'Z56755951', 'F0777-0821', '2-(acetylamino)-4-methylpentanoic acid', 'acetyl-d-leucine', 'MFCD00066069', 'N-Acetyl-2-isobutylglycine', 'Acetylleucine (isomer of 164)', 'BBL012196', 'STK803086', 'DB-041428', 'DB-044961', 'DB-057761', 'N-Acetyl-DL-leucine', 'Acetylleucine', '99-15-0']	173.105193	0.6218000000000001	both	mcebio	pluskal_mce_1D1_O17_id
PVSGXWMWNRGTKE-UHFFFAOYSA-N	PVSGXWMWNRGTKE	Cc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1	Cc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1	Imazapic	['Imazapic', '104098-48-8', 'Imazameth', 'Imazmethapyr', 'Imazamethapyr', 'Imazapic [ISO]', '2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methylnicotinic acid', '3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-methyl-', '81334-60-3', 'DTXSID5034270', 'K98N09T10R', '5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid', 'Cadre (trade name)', '2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1h-imidazol-2-yl)-5-methylnicotinic acid', 'UNII-K98N09T10R', 'AC 263222', 'HSDB 7955', 'CADRE', 'FLAME', 'OROBAN', 'AC-263222', 'SCHEMBL19154', '(+/-)-IMAZAPIC', 'SCHEMBL9676745', 'CHEMBL2251718', 'DTXCID3014270', 'CHEBI:147378', 'PVSGXWMWNRGTKE-UHFFFAOYSA-N', 'HY-B1860', 'Tox21_300901', 'MFCD04307828', 'AKOS015895345', 'AKOS040744264', 'CS-5209', 'NCGC00168318-01', 'NCGC00168318-02', 'NCGC00254805-01', '2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-3-pyridinecarboxylic acid', '3-Pyridinecarboxylic acid,2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-', 'BS-42479', 'CAS-104098-48-8', 'FT-0658050', 'Imazapic, PESTANAL(R), analytical standard', 'NS00001269', 'F88524', 'A800896', 'Q3396432', '(rs)-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methylnicotinic acid', '2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid', '2-(5-isopropyl-5-methyl-4-oxoimidazolin-2-yl)-5-methyl-3-pyridinecarboxylic acid', '5-METHYL-2-(4-ISOPROPYL-4-METHYL-5-OXO-2-IMIDAZOLIN-2-YL)NICOTINIC ACID', '3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-methyl-, (+-)-', '5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid', 'Imazapic', 'Imazapic', '104098-48-8']	275.126991	1.2151899999999998	both	mcebio	pluskal_mce_1D1_O17_id
IPFBMHOMTSBTSU-UHFFFAOYSA-N	IPFBMHOMTSBTSU	CC(=O)Nc1cc(O)c(O)cc1	CC(=O)Nc1cc(O)c(O)cc1	3-Hydroxyacetaminophen	"['3-Hydroxyacetaminophen', '37519-14-5', 'N-(3,4-Dihydroxyphenyl)acetamide', 'Acetaminophen metabolite 3-hydroxy-acetaminophen', 'Acetamide, N-(3,4-dihydroxyphenyl)-', '4-Acetylaminopyrocatechol', 'N-(3,4-Dihdyroxyphenyl)acetamide', 'IX22A3NJLN', 'UNII-IX22A3NJLN', '3-hydroxy-paracetamol', 'SCHEMBL3192352', 'DTXSID50190960', 'IPFBMHOMTSBTSU-UHFFFAOYSA-N', 'HY-G0004', 'MFCD00871145', 'N-(3,4-Dihydroxyphenyl)acetamide #', 'AKOS006273180', 'N-[3,4-bis(oxidanyl)phenyl]ethanamide', ""ACETANILIDE, 3',4'-DIHYDROXY-"", 'BS-28150', 'PD100518', 'Acetaminophenmetabolite3-hydroxy-acetaminophen', 'FT-0669278', 'FT-0669279', 'NS00116103', 'S10202', 'A826172', 'A874081', 'Q27280929', '4-(Acetylamino)catechol', '3-Hydroxyacetaminophen', 'Acetaminophen metabolite 3-hydroxy-acetaminophen', '37519-14-5']"	167.058243	-0.2492300000000001	both	mcebio	pluskal_mce_1D1_O17_id
PVBQYTCFVWZSJK-UHFFFAOYSA-O	PVBQYTCFVWZSJK	C[N+](C)(C)NCCC(=O)O	C[N+](C)(C)NCCC(=O)O	2-(2-carboxyethyl)-1,1,1-trimethyldiazanium	['2-(2-carboxyethyl)-1,1,1-trimethyldiazanium', 'Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt', '2-(2-carboxyethyl)-1,1,1-trimethylhydrazinium', 'SCHEMBL1281501', 'CHEMBL1235648', 'DTXSID10868390', 'HMS3741I17', 's4130', 'CCG-266186', 'D97823', '2-(2-Carboxyethyl)-1,1,1-trimethylhydrazin-1-ium', 'Q27465009', 'REE', '59514-07-7', 'LS-187165', '76144-81-5', 'Mildronate', 'Meldonium', 'Quaterin', 'Kvaterin', 'Meldonium [INN]', '3-(2,2,2-trimethylhydrazine)propionate', '3-(2,2,2-trimethyldiazan-2-ium-1-yl)propanoate', 'Mildonate', 'Quaterine', '3-(2,2,2-Trimethyldiazaniumyl)propanoate', 'MET88', 'Mildronate,Meldonium', '802032-35-5', '3-[(trimethylazaniumyl)amino]propanoate', '73H7UDN6EC', 'Meldonium (INN)', '3-(2,2,2-trimethylhydrazin-2-ium-1-yl)propanoate', 'UNII-73H7UDN6EC', 'BRN 3938272', 'CCRIS 8536', '2-(2-Carboxyethyl)-1,1,1-trimethylhydrazinium hydroxide inner salt', '3-(1,1,1-trimethylhydrazin-1-ium-2-yl)propanoate dihydrate', '3-[(trimethylammonio)amino]propanoate', 'MELDONIUM [MART.]', 'MELDONIUM [WHO-DD]', 'AMY530', 'SCHEMBL1282002', 'CHEMBL2104708', 'DTXSID10997497', 'CHEBI:131843', 'BCP04503', 'HY-B1836', 'BDBM50007906', 'STL282770', 'AKOS002793781', 'Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, hydroxide, inner salt', 'AC-2090', 'CCG-358183', 'DB13723', 'NCGC00164538-01', 'AS-70972', 'CS-0013905', 'FT-0645227', 'FT-0688222', '3-(2,2,2-trimethyldiazan-2-iumyl)propanoate', 'Meldonium dihydrate, >=98% (HPLC), powder', 'D10504', '3-(1,1,1-trimethylhydrazinium-2-yl)propanoate', 'EN300-1265398', 'A838620', 'Q-201406', 'Q4289752', 'F0001-1930', 'Z1198155653', 'Meldonium dihydrate, European Pharmacopoeia (EP) Reference Standard', 'Meldonium; MET-88; Quaterin', '2-(2-carboxyethyl)-1,1,1-trimethyldiazanium', 'Mildronate', '76144-81-5']	147.112804	-0.3280999999999996	positive	mcebio	pluskal_mce_1D1_O17_id
XOXHILFPRYWFOD-UHFFFAOYSA-N	XOXHILFPRYWFOD	Nc1ccc(S(=O)(=O)Nc2nnc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)Nc2nnc(Cl)cc2)cc1	Sulfachloropyridazine	"['Sulfachloropyridazine', 'sulfachlorpyridazine', '80-32-0', '4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide', 'Sulphachlorpyridazine', 'Nefrosul', 'Sonilyn', 'N1-(6-Chloro-3-pyridazinyl)sulfanilamide', 'Sulfacloropiridazina', 'Durasulf', 'Sulfachlorpyridazinum', '4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide', 'Vetisulid', 'Benzenesulfonamide, 4-amino-N-(6-chloro-3-pyridazinyl)-', 'Ba 10370', 'Sulfachloropyridizine', 'CHEBI:59057', 'NSC-757858', 'MLS000777734', 'DTXSID9045265', 'N(sup 1)-(6-Chloro-3-pyridazinyl)sulfanilamide', 'P78D9P90C0', 'MFCD00057371', '4-Amino-N-(6-chloropyridazin-3-yl)-benzenesulfonamide', 'CAS-80-32-0', 'NCGC00016323-01', 'NCGC00016323-04', 'Cluricol', 'SMR000414174', 'N(1)-(6-Chloro-3-pyridazinyl)sulfanilamide', 'C10H9ClN4O2S', 'Sulfachloropyridazine 100 microg/mL in Acetonitrile', '4-Amino-N-(6-chloro-pyridazin-3-yl)-benzenesulfonamide', 'DTXCID7025265', 'Vetisulid (Veterinary)', 'Prinzone vet.', 'Solfaclorpiridazina', 'Solfaclorpiridazina [DCIT]', 'SCP', 'Sulfachlorpyridazinum [INN-Latin]', 'SR-01000773478', 'Sulfacloropiridazina [INN-Spanish]', 'EINECS 201-269-9', 'N1-(6-Chlor-3-pyridazinyl)sulfanilamid', 'Cosulid', 'UNII-P78D9P90C0', 'Nefrosul (TN)', 'Prestwick_130', 'Sulfachlorpyridazine [USP:INN:BAN]', 'Cosumix (Salt/Mix)', 'Spectrum_000127', 'Prestwick0_000715', 'Prestwick1_000715', 'Prestwick2_000715', 'Prestwick3_000715', 'Spectrum2_001942', 'Spectrum3_001221', 'Spectrum4_000444', 'Spectrum5_001011', 'Epitope ID:122243', 'cid_6634', 'Ciba 10370', 'Oprea1_485631', 'SCHEMBL94138', 'BSPBio_000929', 'BSPBio_002662', 'KBioGR_000828', 'KBioSS_000587', 'SPECTRUM1501142', 'SPBio_002003', 'SPBio_002850', 'BPBio1_001023', 'Sulfachlorpyridazine (USP/INN)', '[(4-aminophenyl)sulfonyl](6-chloropyridazin-3-yl)amine', 'CHEMBL1443577', 'BDBM90673', 'GTPL12634', 'KBio2_000587', 'KBio2_003155', 'KBio2_005723', 'KBio3_002162', 'SULFACHLORPYRIDAZINE [MI]', '4-amino-N-(6-chloropyridazin-3-yl)benzene-1-sulfonamide', 'SULFACHLORPYRIDAZINE [INN]', 'XOXHILFPRYWFOD-UHFFFAOYSA-N', 'HMS1570O11', 'HMS1921J11', 'HMS2092F19', 'HMS2097O11', 'HMS2766B06', 'HMS3714O11', 'Pharmakon1600-01501142', 'HY-B1781', 'STR03778', 'SULFACHLORPYRIDAZINE [MART.]', 'Tox21_110372', 'Tox21_112957', 'Ba-10370', 'CCG-39459', 'NSC757858', 's3708', 'SULFACHLORPYRIDAZINE [USP-RS]', 'SULFACHLORPYRIDAZINE [WHO-DD]', 'AKOS000308728', 'Tox21_110372_1', 'CS-7970', 'DB11461', 'NSC 757858', 'NCGC00016323-02', 'NCGC00016323-03', 'NCGC00016323-09', 'NCGC00094909-01', 'NCGC00094909-02', 'SULFACHLORPYRIDAZINE [GREEN BOOK]', 'AC-12002', 'SBI-0051655.P002', 'SULFACHLORPYRIDAZINE [USP MONOGRAPH]', 'AB00052217', 'FT-0674699', 'NS00000002', 'C76571', 'D05948', 'AB00052217_11', 'A839891', 'SR-01000773478-2', 'SR-01000773478-3', 'W-104238', '4-amino-N-(6-chloro-3-pyridazinyl)-benzenesulfnamide', 'BRD-K32021043-001-05-1', 'Q27126423', 'Sulfachloropyridazine 1000 microg/mL in Acetonitrile', '4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide #', '4-azanyl-N-(6-chloranylpyridazin-3-yl)benzenesulfonamide', 'Pyridazin-3-amine, N-(4-aminophenylsulfonyl)-6-chloro-', 'Sulfachloropyridazine, VETRANAL(TM), analytical standard', '4-AMINO-N-(6-CHLORO-3-PYRIDAZINYL)-1-BENZENESULFONAMIDE', 'Sulfachlorpyridazine, United States Pharmacopeia (USP) Reference Standard', 'Sulphachloropyridazine', 'ALBB-011657', 'BBL037369', 'STK315422', ""N'-(6-Chloro-3-pyridazinyl)sulfanilamide"", ""N'-[(5Z)-7,7-dimethyl-3-oxo-2,6,7,8-tetrahydrocinnolin-5(3H)-ylidene]-N,N-dimethylhydrazonoformamide"", 'Sulfachloropyridazine', 'Sulfachloropyridazine', '80-32-0']"	284.013474	0.6437700000000001	both	mcebio	pluskal_mce_1D1_O18_id
YCOHEPDJLXZVBZ-UHFFFAOYSA-N	YCOHEPDJLXZVBZ	O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12	O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12	IBR2	['IBR2', '313526-24-8', '2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline', '2-(benzylsulfonyl)-1-(1h-indol-3-yl)-1,2-dihydroisoquinoline', 'Oprea1_581247', 'SCHEMBL4540134', 'CHEMBL3310797', 'NSC788637', 'AKOS040733411', 'NSC-788637', 'AS-84227', 'HY-103710', 'CS-0034478', 'D80786', 'IBR-2', 'IBR2', 'IBR2', '313526-24-8']	400.124549	4.426340000000003	negative	mcebio	pluskal_mce_1D1_O18_id
WIVGIKIKQHUFOD-UHFFFAOYSA-N	WIVGIKIKQHUFOD	CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1	CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1	FITM	['FITM', '932737-65-0', '4-fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide', 'CHEMBL566581', '4-fluoro-n-[4-[6-(isopropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-n-methylbenzamide', '4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)thiazol-2-yl)-N-methylbenzamide', '4-Fluoro-N-Methyl-N-{4-[6-(Propan-2-Ylamino)pyrimidin-4-Yl]-1,3-Thiazol-2-Yl}benzamide', 'FITM?', 'GTPL8767', 'SCHEMBL12263874', 'BCP30765', 'EX-A3211', 'BDBM50301520', 'AKOS032960256', 'CS-6862', 'MS-25982', 'HY-101845', 'A927931', 'Q27077294', 'FM9', 'F-200', '4-Fluoro-N-[4-[6-(isopropylamino)-4-pyrimidinyl]-2-thiazolyl]-N-methylbenzamide', '4-fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide.', 'FITM', 'FITM', '932737-65-0']	371.121609	2.640150000000001	positive	mcebio	pluskal_mce_1D1_O18_id
RSUVYMGADVXGOU-BUHFOSPRSA-N	RSUVYMGADVXGOU	CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1	CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1	CINANSERIN	"['CINANSERIN', '1166-34-3', 'Cinanserine', 'Cinanserin [INN]', 'Cinanserina', 'Cinanserinum', '33464-86-7', 'KI6J9OY7A3', 'CHEMBL18786', '(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide', '2-Propenamide, N-(2-((3-(dimethylamino)propyl)thio)phenyl)-3-phenyl-', 'NCGC00024599-02', 'N-(2-((3-(Dimethylamino)propyl)thio)phenyl)-3-phenylacrylamide', 'DTXCID5025653', 'N-(2-((3-(Dimethylamino)propyl)thio)phenyl)cinnamamide', '(2E)-N-(2-{[3-(dimethylamino)propyl]sulfanyl}phenyl)-3-phenylprop-2-enamide', 'Cinanserine [INN-French]', 'Cinanserinum [INN-Latin]', 'Cinanserina [INN-Spanish]', 'CAS-1166-34-3', 'UNII-KI6J9OY7A3', 'DTXSID7045653', 'SQ 16167', 'Biomol-NT_000092', ""2'-((3-Dimethylaminopropyl)thio)cinnamanilide"", 'SCHEMBL571561', 'BPBio1_001097', 'CHEBI:92281', 'DTXSID30859588', 'CHEBI:145999', 'RSUVYMGADVXGOU-BUHFOSPRSA-N', ""Cinnamanilide, 2'-((3-(dimethylamino)propyl)thio)-, (E)-"", 'HMS2090H06', 'Tox21_110911', 'BDBM50016900', 'Tox21_110911_1', 'NCGC00024599-03', 'NCGC00024599-04', 'AB00640020-06', 'EN300-21037753', 'L000903', 'J-003464', 'Q2972695', 'BRD-K15522385-003-01-0', 'BRD-K40901640-001-01-0', 'N-(2-(3-(dimethylamino)propylthio)phenyl)cinnamamide', ""2'-((3-(DIMETHYLAMINO)PROPYL)THIO)CINNAMANILIDE"", 'Z2311575442', 'N-[2-(3-Dimethylamino-propylsulfanyl)-phenyl]-3-phenyl-acrylamide', '(2E)-N-(2-{[3-(Dimethylamino)propyl]sulfanyl}phenyl)-3-phenylacrylamide', '(E)-N-[2-(3-Dimethylamino-propylsulfanyl)-phenyl]-3-phenyl-acrylamide', 'N-[2-(3-Dimethylamino-propylsulfanyl)-phenyl]-3-phenyl-acrylamide (cinanserin)', 'N-[2-(3-Dimethylamino-propylsulfanyl)-phenyl]-3-phenyl-acrylamide(Cinanserin)', '54-84-2', 'Cinanserin (hydrochloride)', 'Cinanserin hydrochloride', 'Cinanserin HCl', 'Cinnanserin', 'MAPTC', 'SQ 10,643', 'Cinanserin hydrochloride [USAN]', 'SQ 10643', 'NSC-125717', ""2'-((3-(Dimethylamino)propyl)thio)cinnamanilide monohydrochloride"", 'F65Z32KI62', 'N-(2-((3-(Dimethylamino)propyl)thio)phenyl)-3-phenylacrylamide hydrochloride', '2-Propenamide, N-(2-((3-(dimethylamino)propyl)thio)phenyl)-3-phenyl-, monohydrochloride', 'SQ-10643', ""2'-((3-(Dimethylamino)propyl)thio)cinnamanilide hydrochloride"", '(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide hydrochloride', '26864-72-2', 'Cinanserin hydrochloride (USAN)', 'N-(2-((3-(Dimethylamino)propyl)thio)phenyl)cinnamamide hydrochloride', '2-Propenamide, N-[2-[[3-(dimethylamino)propyl]thio]phenyl]-3-phenyl-,monohydrochloride', 'N-[2-[[3-(Dimethylamino)propyl]thio]phenyl]-3-phenyl-2-propenamide hydrochloride', 'NSC 125717', ""2'-[[3-(Dimethylamino)propyl]thio]cinnamanilide hydrochloride"", 'UNII-F65Z32KI62', ""2'-[[3-(Dimethylamino)propyl]thio]cinnamanilide monohydrochloride"", 'SCHEMBL121119', 'Cinnamanilide, monohydrochloride', '2-Propenamide, monohydrochloride', 'CHEMBL2104137', 'CHEBI:147284', 'DTXSID901018928', 'MFCD00055609', 'NSC125717', 'AKOS024458244', 'AKOS037649253', ""CINNAMANILIDE, 2'-((3-(DIMETHYLAMINO)PROPYL)THIO)-, MONOHYDROCHLORIDE"", 'BS-17579', 'HY-100943', 'CS-0020613', 'D03506', 'SR-01000597735', 'J-003465', 'SR-01000597735-1', 'Q27277699', '(2E)-N-(2-{[3-(dimethylamino)propyl]sulfanyl}phenyl)-3-phenylprop-2-enamide hydrochloride', '(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride', 'CINANSERIN', 'Cinanserin (hydrochloride)', '54-84-2']"	340.160934	3.8389700000000015	positive	mcebio	pluskal_mce_1D1_O18_id
ISFPDBUKMJDAJH-UHFFFAOYSA-N	ISFPDBUKMJDAJH	O=C1CCc2c(ccc3ccccc23)O1	O=C1CCc2c(ccc3ccccc23)O1	splitomicin	['splitomicin', '5690-03-9', 'Splitomycin', '1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one', '1,2-dihydro-3h-benzo[f]chromen-3-one', '1,2-dihydrobenzo[f]chromen-3-one', 'CHEMBL86537', 'CHEBI:75272', 'MFCD08705254', '3H-Naphtho[2,1-b]pyran-3-one, 1,2-dihydro-', '1H-benzo[f]chromen-3(2H)-one', 'Bio2_000878', 'Tocris-1542', '1H,2H,3H-naphtho[2,1-b]pyran-3-one', '1-Naphthalen propanoic acid', 'BSPBio_001116', 'KBioGR_000456', 'KBioSS_000456', 'GTPL8101', 'SCHEMBL2544804', 'BDBM29590', 'KBio2_000456', 'KBio2_003024', 'KBio2_005592', 'KBio3_000851', 'KBio3_000852', 'ISFPDBUKMJDAJH-UHFFFAOYSA-N', 'Bio2_000398', 'DTXSID201017436', 'HMS1362H17', 'HMS1792H17', 'HMS1990H17', 'HMS3268C11', 'HMS3403H17', 'HMS3412J05', 'HMS3676J05', 'BCP10432', 'HB4091', 's7593', 'Splitomicin - CAS 5690-03-9', 'AKOS006288326', 'CCG-208679', 'Splitomicin, >=98% (HPLC), powder', 'IDI1_002153', 'NCGC00025208-01', 'NCGC00025208-02', 'NCGC00025208-03', 'NCGC00025208-05', 'AC-35443', 'AS-56331', 'HY-100585', 'CS-0019737', 'S0892', '1,2-dihydro-3H-naphtho[2,1-b]-pyran-3-one', 'T72636', 'SR-01000597607', 'SR-01000597607-1', 'BRD-K27710560-001-02-6', 'Q27088853', '1-Naphthalenepropionic acid, 2-hydroxy-, .delta.-lactone', 'EC-000.2450', 'A14221', 'splitomicin', 'Splitomicin', '5690-03-9']	198.06808	1.74586	missing	mcebio	pluskal_mce_1D1_O18_id
AQGNHMOJWBZFQQ-UHFFFAOYSA-N	AQGNHMOJWBZFQQ	Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1	Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1	252917-06-9	['252917-06-9', 'CHIR-99021', 'CHIR99021', 'laduviglusib', 'CHIR 99021', 'CT99021', 'CT-99021', '6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile', 'GSK-3 Inhibitor XVI', 'CHIR-911', '6-[2-[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino]ethylamino]pyridine-3-carbonitrile', 'CT 99021', 'Laduviglusib (GMP)', 'FX03', 'Laduviglusib [USAN]', 'CHIR-99021 (CT99021)', 'CHR00921', '6-((2-((4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile', '234CMT4GK4', 'CHEMBL412142', '252917-06-9 (free base)', 'CHR-00921', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile', '3-Pyridinecarbonitrile, 6-((2-((4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl)amino)ethyl)amino)-', '[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile', '3-PYRIDINECARBONITRILE, 6-[[2-[[4-(2,4-DICHLOROPHENYL)-5-(5-METHYL-1H-IMIDAZOL-2-YL)-2-PYRIMIDINYL]AMINO]ETHYL]AMINO]-', '6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile', '6-[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-2-imidazolyl)-2-pyrimidinyl]amino]ethylamino]-3-pyridinecarbonitrile', 'UNII-234CMT4GK4', 'C22H18Cl2N8', 'CHIR 911', 'AQGNHMOJWBZFQQ-UHFFFAOYSA-N', '6-[(2-([4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino)ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '65C', 'Kinome_3785', 'LADUVIGLUSIB [INN]', 'SCHEMBL151139', 'GTPL8014', 'TB4423-GMP', 'CHEBI:91091', 'DTXSID90179931', 'EX-A535', 'CHIR 99021 Hydrochloride Salt', 'BCPP000285', 'HMS3295O15', 'BCP01901', 'BDBM50325983', 'HB1261', 'HY-10182G', 'MFCD11846251', 's1263', 'WHO 11473', 'AKOS015904410', 'AKOS026750421', 'AM81240', 'BCP9000520', 'CCG-269402', 'CS-0181', 'SB19266', 'CHIR-99021,CT99021', 'NCGC00250379-01', 'NCGC00250379-03', 'NCGC00250379-09', 'NCGC00250379-21', '6-[2-[[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile', 'AC-25532', 'AS-16523', 'HY-10182', 'SY016322', 'C2943', 'CHIR99021, >=98% (HPLC)', 'CS-0615620', 'FT-0700271', 'A25048', 'EN300-18520201', 'GSK-3 Inhibitor XVI - CAS 252917-06-9', 'J-015915', 'J-518185', 'BRD-K16189898-001-02-9', 'BRD-K16189898-001-04-5', 'BRD-K16189898-001-09-4', 'BRD-K16189898-001-10-2', 'BRD-K16189898-001-11-0', 'BRD-K16189898-001-15-1', 'Q27075965', '6-(2-(4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino)ethylamino)nicotinonitrile', '6-[(2-{[4-(2,4-dichlorophenyl) -5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol -2-yl)-pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)-pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino }ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3 -carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-[2,4-Dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]NH}ethyl)NH]pyridine-3-CN', '6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5 -methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile', '6-{2-[4-(2,4-dichloro-phenyl)-5-(4-methyl-1h-imidazol-2-yl)-pyrimidin-2-ylamino]-ethylamino}-nicotinonitrile', '6-{2-[4-(2,4-dichloro-phenyl)-5-(5-methyl-1h-imidazol-2-yl)-pyrimidin-2-ylamino]-ethylamino}-nicotinonitrile', 'CT99021;6-[2-[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino]ethylamino]pyridine-3-carbonitrile', '252917-06-9', 'CHIR-99021', '252917-06-9']	464.103148	3.3089200000000014	both	mcebio	pluskal_mce_1D1_O18_id
YGKUEOZJFIXDGI-UHFFFAOYSA-N	YGKUEOZJFIXDGI	CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1	CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1	PRIDOPIDINE	['PRIDOPIDINE', '346688-38-8', '4-[3-(Methylsulfonyl)phenyl]-1-propylpiperidine', '4-(3-(Methylsulfonyl)phenyl)-1-propylpiperidine', 'ACR16', '4-(3-Methylsulfonylphenyl)-1-propylpiperidine', 'ACR-16', 'HD4TW8S2VK', 'CHEMBL596802', 'UNII-HD4TW8S2VK', 'ACR16 compound', 'ACR 16', 'Pridopidine [USAN]', 'Pridopidine [USAN:INN]', 'PRIDOPIDINE [MI]', 'PRIDOPIDINE [INN]', 'Pridopidine (USAN/INN)', '4-(3-Methanesulfonyl-phenyl)-1-propyl-piperidine', 'PRIDOPIDINE [WHO-DD]', 'SCHEMBL166748', 'ASP2314', 'DTXSID90188225', 'BDBM50308028', 'MFCD09835586', 'AKOS015891431', 'DB11947', 'NCGC00386586-01', 'AS-50146', 'HY-10684', 'CS-0002733', 'FT-0672149', 'NS00071661', '4-3-(methylsulfonyl)phenyl-1-propylpiperidine', '4-(3-methanesulfonylphenyl)-1-propylpiperidine', 'D09953', 'O11067', 'Q7242858', 'Piperidine, 4-(3-(methylsulfonyl)phenyl)-1-propyl-', 'DB-014417', 'ACR16; ASP2314; FR310826', 'PRIDOPIDINE', 'Pridopidine', '346688-38-8']	281.14495	2.5167800000000007	positive	mcebio	pluskal_mce_1D1_O18_id
GUHPRPJDBZHYCJ-UHFFFAOYSA-N	GUHPRPJDBZHYCJ	CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1	CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1	tiaprofenic acid	['tiaprofenic acid', '33005-95-7', 'Surgam', 'Tiaprofensaeure', '2-(5-benzoylthiophen-2-yl)propanoic acid', 'Acido tiaprofenico', 'Acide tiaprofenique', 'Acidum tiaprofenicum', '5-Benzoyl-alpha-methyl-2-thiopheneacetic acid', '2-(5-Benzyl-2-thienyl)propionsaeure', 'tiaprofen', '2-[5-(phenylcarbonyl)-2-thienyl]propanoic acid', 'Acide tiaprofenique [INN-French]', 'Acido tiaprofenico [INN-Spanish]', 'Acidum tiaprofenicum [INN-Latin]', 'RU 15060', 'FC 3001', 'Tiaprofenate', 'Suralgan', 'alpha-methyl-5-benzoyl-2-thienylacetic acid', 'CHEBI:32221', '5-benzoyl-alpha-methylthiophene-2-acetic acid', '1LS1T6R34C', 'DTXSID5023665', '2-(5-Benzoyl-2-thienyl)propanoic acid', 'RU-15060', '2-(5-Benzoyl-thiophen-2-yl)-propionic acid', '5-Benzoyl-.alpha.-methyl-2-thiopheneacetic acid', 'DTXCID303665', 'Surgam SA', 'EINECS 251-329-3', 'BRN 1380662', 'UNII-1LS1T6R34C', 'Tiaprofenic acid; (2RS)-2-(5-Benzoylthiophen-2-yl)propanoic acid', 'NCGC00016815-01', 'Prestwick_814', 'CAS-33005-95-7', '2-(5-Benzoylthiophen-2-yl)propanoicacid', 'Prestwick0_000496', 'Prestwick1_000496', 'Prestwick2_000496', 'Prestwick3_000496', 'Epitope ID:131796', '2-Thiopheneacetic acid, 5-benzoyl-alpha-methyl-', 'SCHEMBL25639', 'BSPBio_000391', '2-Thiopheneacetic acid, 5-benzoyl-.alpha.-methyl-', '5-18-08-00405 (Beilstein Handbook Reference)', 'MLS002153845', 'TIAPROFENIC ACID [MI]', 'SPBio_002312', 'TIAPROFENIC ACID [INN]', 'TIAPROFENIC ACID [JAN]', 'BPBio1_000431', 'CHEMBL365795', 'TIAPROFENIC ACID [MART.]', 'TIAPROFENIC ACID [WHO-DD]', 'BDBM223313', 'HMS1569D13', 'HMS2096D13', 'HMS2230E19', 'HMS3372D06', 'HMS3713D13', 'AMY17789', 'EX-A4101', 'Tox21_110627', 'MFCD00866089', 's5661', '(5-benzoyl-2-thienyl)-propionic acid', 'AKOS015969058', 'TIAPROFENIC ACID [EP IMPURITY]', 'Tox21_110627_1', 'AC-8970', 'CCG-220496', 'DB01600', 'TIAPROFENIC ACID [EP MONOGRAPH]', 'NCGC00179573-03', 'AS-77449', 'SMR001233207', '2-(5-Benzoyl-2-thienyl)propanoic acid #', '2-(5-Benzoylthiophen-2-yl)propionic Acid', 'alpha-(5-benzoyl-2-thienyl)propionic acid', '5-benzoyl-|A-methyl-2-Thiopheneacetic acid', 'HY-106579', 'CS-0026096', 'FT-0675220', 'NS00009970', 'T3175', '(RS)-2-(5-benzoyl-2-thienyl)propanoic acid', 'D01325', 'EN300-7382798', 'Q419926', 'SR-01000841193', '2-(5-Benzoyl-2-thienyl)propanoic acid, AldrichCPR', 'J-018971', 'SR-01000841193-2', 'BRD-A72988804-001-03-8', 'ethyl( inverted exclamation markA)-1-[1-(4-fluorophenyl)ethyl]-1H-imidazole-4-carboxylate', 'STL454339', '2-[5-(phenylcarbonyl)thiophen-2-yl]propanoic acid', 'tiaprofenic acid', 'Tiaprofenic acid', '33005-95-7']	260.050715	3.003070000000001	positive	mcebio	pluskal_mce_1D1_O18_id
DVNVYWLKGWAELS-UHFFFAOYSA-N	DVNVYWLKGWAELS	CC(C)CN(CC(=O)N1CCN(CC(OCc2cc3ccccc3cc2)c2c(Cl)cc(Cl)cc2)CC1)CC(C)C	CC(C)CN(CC(=O)N1CCN(CC(OCc2cc3ccccc3cc2)c2c(Cl)cc(Cl)cc2)CC1)CC(C)C	LYN-1604	['LYN-1604', '2088939-99-3', 'LYN-1604 free base', 'CHEMBL4125718', '2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone', 'LYN 1604', '1-(4-(2-(2,4-Dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl)piperazin-1-yl)-2-(diisobutylamino)ethanone', 'BCP28888', 'EX-A2585', 'BDBM50271371', 'HY-101923', 'CS-0022180', 'F53593', 'A903473', '1-(4-(2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl)piperazin-1-yl)-2-(diisobutylamino)ethan-1-one', '1-(4-(2-(2,4-Dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl)piperazin-1-yl)-2-(diisobutylamino)ethanone dihydrochloride', '2310109-38-5', 'LYN-1604 (dihydrochloride)', 'LYN-1604 dihydrochloride', '1-(4-(2-(2,4-Dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl)piperazin-1-yl)-2-(diisobutylamino)ethan-1-one dihydrochloride', '2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone;dihydrochloride', 'LYN-1604 2HCl', 'LYN1604', '2088939-99-3(free base)', 's8597', 'AKOS037515535', 'AT27100', 'CCG-270336', 'HY-101923B', 'MS-30997', 'CS-0120326', 'LYN-1604 2HCl 2216753-86-3(HCl)', 'LYN-1604', 'LYN-1604 (dihydrochloride)', '2310109-38-5']	583.273233	6.624860000000007	positive	mcebio	pluskal_mce_1D1_O18_id
XRVMPTWWKLKLPB-UHFFFAOYSA-N	XRVMPTWWKLKLPB	Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2-c1nc(=O)n(C)c2=O	Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2-c1nc(=O)n(C)c2=O	Walrycin B	['Walrycin B', '878419-78-4', 'Walrycin-B', '1,6-dimethyl-3-(4-(trifluoromethyl)phenyl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione', 'CHEMBL1096283', '4-tert.Butylcalix[6]arene', 'SCHEMBL3472472', 'GTPL11256', 'EX-A363', 'XRVMPTWWKLKLPB-UHFFFAOYSA-N', 'BCP09097', 'BDBM50438912', 'MFCD07188899', 'AKOS001872828', '1,6-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione', 'NCGC00371145-02', 'AC-35969', 'BS-17871', 'HY-18219', 'FT-0700392', 'S0195', 'A862391', 'EN300-18666475', 'SR-01000100642', 'J-690379', 'SR-01000100642-1', 'D052-0142', '1,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione', '1,6-Dimethyl-3-[4-(trifluoromethyl)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione', 'STL560612', 'DA-40918', 'Walrycin B', 'Walrycin B', '878419-78-4']	337.078659	2.04463	both	mcebio	pluskal_mce_1D1_O18_id
BHJJWVDKNXABFS-UHFFFAOYSA-N	BHJJWVDKNXABFS	Cc1c(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c(C)ccc1	Cc1c(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c(C)ccc1	Lck Inhibitor	"['Lck Inhibitor', '847950-09-8', 'TC-S 7003', 'CHEMBL410295', ""6-(2,6-Dimethylphenyl)-2-[4-(4-methyl-piperazin-1-yl)-phenylamino]-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one"", ""6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one"", 'SCHEMBL5235694', 'XIB95009', 'BDBM50374608', 'TC-S-7003', 'AKOS024457690', 'CS-1448', 'NCGC00378811-02', '9-(2,6-Dimethylphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one', 'HY-12072', 'MS-29811', ""Pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one,6-(2,6-dimethylphenyl)-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-"", 'F84949', 'A914968', 'Q27457537', ""6-(2,6-Dimethylphenyl)-2-[[4-(4-methyl-1-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one"", ""6-(2,6-Dimethylphenyl)-2-{[4-(4-methyl-1-piperazinyl)phenyl]amino }pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one"", 'Lck Inhibitor', 'Lck Inhibitor', '847950-09-8']"	530.254258	3.0814200000000014	both	mcebio	pluskal_mce_1D1_O19_id
IAVREABSGIHHMO-UHFFFAOYSA-N	IAVREABSGIHHMO	O=Cc1cc(O)ccc1	O=Cc1cc(O)ccc1	3-hydroxybenzaldehyde	['3-hydroxybenzaldehyde', '100-83-4', 'm-Hydroxybenzaldehyde', 'Benzaldehyde, 3-hydroxy-', 'm-Formylphenol', '3-Formylphenol', 'meta-Hydroxybenzaldehyde', 'Benzaldehyde, m-hydroxy-', '3-HYDROXY-BENZALDEHYDE', 'MFCD00003368', 'CHEBI:16207', 'NSC-3504', '8Z2819J40E', '3-Hydroxybenzaldehyd', '3-hydroxy benzaldehyde', 'NSC 3504', 'EINECS 202-892-9', 'BRN 0507099', 'AI3-12120', 'UNII-8Z2819J40E', '3-hydroxylbenzaldehyde', '3-oxidanylbenzaldehyde', 'm-hydroxy benzaldehyde', '3-hydroxy benzoaldehyde', 'Hydroxybenzaldehyde, 3-', '(3-hydroxyphenyl)methanone', 'EC 202-892-9', 'SCHEMBL35726', '4-08-00-00240 (Beilstein Handbook Reference)', '(3-hydroxyphenyl) formaldehyde', 'CHEMBL243816', '3-Hydroxybenzaldehyde, >=99%', 'DTXSID7059220', 'NSC3504', 'CS-M0589', 'STR01419', 's3157', 'AKOS000119743', 'AC-1263', 'AM10771', 'SB40492', 'HY-76006', 'SY001091', 'FT-0615830', 'H0197', 'NS00006270', 'EN300-18280', 'A16231', 'C03067', 'H-3750', 'P17108', 'Q2815988', 'Z57772446', 'F2190-0629', 'InChI=1/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9', '3-Hydroxybenzaldehyde, purum, >=95.0% (HPLC), faintly yellow to light brown', 'HYDROXYBENZALDEHYDE. 3-', 'ACT07002', 'STK199259', '3-hydroxybenzaldehyde', '3-Hydroxybenzaldehyde', '100-83-4']	122.036779	0.6875799999999999	negative	mcebio	pluskal_mce_1D1_O19_id
WDFKMLRRRCGAKS-UHFFFAOYSA-N	WDFKMLRRRCGAKS	Oc1c(Cl)cc(Cl)c2cccnc12	Oc1c(Cl)cc(Cl)c2cccnc12	chloroxine	['chloroxine', '773-76-2', '5,7-Dichloroquinolin-8-ol', '5,7-Dichloro-8-hydroxyquinoline', '5,7-Dichloro-8-quinolinol', 'Capitrol', 'Chlorquinol', 'Dichloroxin', 'Quixalin', 'Chloroxyquinoline', 'Dichloroquinolinol', 'Dikhloroskin', 'Clofuzid', 'Endiaron', 'Dichlorohydroxyquinoline', 'Chlofucid', 'Quinolor', 'Quesyl', '5,7-Dichlorooxine', '5,7-Dichloroxine', 'Chlorohydroxyquinoline', '5,7-Dichloro-8-oxyquinoline', '8-QUINOLINOL, 5,7-DICHLORO-', 'Chloroxine [USAN]', '5,7-Dichlor-8-hydroxychinolin', 'NSC 3904', 'CCRIS 5751', 'CHQ', 'NSC-3904', 'EINECS 212-258-3', 'UNII-2I8BD50I8B', 'BRN 0153606', '2I8BD50I8B', 'DTXSID5022801', 'SQ 16401', 'CHEBI:59477', 'NSC3904', 'MFCD00006786', 'DTXCID202801', '5,7-Dichloro-8-hydroquinoline', '5-21-03-00286 (Beilstein Handbook Reference)', 'Chloroxine (USAN)', 'AS-229', 'dichloroquine', 'NCGC00095264-01', 'CHLOROXINE (MART.)', 'CHLOROXINE [MART.]', 'CAS-773-76-2', 'Capitrol Cream Shampoo', 'SR-01000747474', '5,7-Dichlor-8-hydroxychinolin [German]', '5,7-Dichloroquinolin-8-ol; Clioquinol Imp. B (EP); Clioquinol Impurity B', 'Capitrol (TN)', 'Spectrum_001434', 'CHLOROXINE [MI]', '5,7-Dichloro-8-oxine', 'Spectrum2_000687', 'Spectrum3_001156', 'Spectrum4_000744', 'Spectrum5_001444', 'CHLOROXINE [VANDF]', '8-Quinolinol,7-dichloro-', 'cid_2722', 'SCHEMBL3350', '5,7-Dichloro-8-Quinoliol', 'CHLOROXINE [WHO-DD]', 'Oprea1_486275', 'REGID_for_CID_2722', 'BSPBio_002711', 'KBioGR_001068', 'KBioSS_001914', 'MLS000681736', 'BIDD:GT0763', 'DivK1c_000578', 'SPECTRUM1503202', 'SPBio_000813', 'CHEMBL1200596', 'CHLOROXINE [ORANGE BOOK]', 'BDBM32147', 'HMS501M20', 'KBio1_000578', 'KBio2_001914', 'KBio2_004482', 'KBio2_007050', 'KBio3_002211', 'NINDS_000578', 'HMS1923K05', 'HMS2092N04', 'HMS2609A16', 'HMS3259E17', 'HMS3655G16', 'HMS3712O06', 'Pharmakon1600-01503202', 'Capitrol Cream Shampoo (Salt/Mix)', 'AMY23282', 'component of Capitrol Cream Shampoo', 'HY-B0295', '5,7-Dichloro-8-quinolinol, 99%', 'Tox21_111494', 'AC9195', 'CCG-40039', 'NSC758398', 's1839', '5,7-dichloroquinolin-8-ol;chloroxine', 'AKOS000271338', 'Tox21_111494_1', 'AC-4820', 'DB01243', 'NC00505', 'NSC-758398', 'IDI1_000578', 'UPCMLD0ENAT5752182:001', 'NCGC00095264-02', 'NCGC00095264-03', 'NCGC00095264-04', 'NCGC00095264-05', 'SMR000312779', 'SY016017', 'TG2-36-1', 'SBI-0051782.P002', 'A9795', 'D0412', 'FT-0623709', 'NS00004348', 'SW198618-2', 'D03472', 'EN300-207135', 'AB00052323-08', 'AB00052323_09', 'AB00052323_10', 'SR-01000747474-2', 'SR-01000747474-3', 'W-104320', 'BRD-K17075857-001-06-9', 'Q12029435', 'F0918-0943', 'Z111781330', 'STK075368', 'chloroxine', 'Chloroxine', '773-76-2']	212.974819	2.35637	positive	mcebio	pluskal_mce_1D1_O19_id
DBVJJBKOTRCVKF-UHFFFAOYSA-N	DBVJJBKOTRCVKF	CC(O)(P(=O)(O)O)P(=O)(O)O	CC(O)(P(=O)(O)O)P(=O)(O)O	Etidronic acid	"['Etidronic acid', '2809-21-4', 'etidronate', '1-Hydroxyethylidene-1,1-diphosphonic acid', 'HEDP', 'EHDP', 'Etidronsaeure', 'Acetodiphosphonic acid', 'Hydroxyethanediphosphonic acid', 'Turpinal SL', 'Oxyethylidenediphosphonic acid', 'Dequest 2015', 'Dequest Z 010', 'Phosphonic acid, (1-hydroxyethylidene)bis-', 'Acido etidronico', 'Ferrofos 510', 'Acide etidronique', '1-Hydroxyethane-1,1-diphosphonic acid', 'Diphosphonate (base)', 'Dequest 2010', '1-Hydroxyethane-1,1-diphosphonate', '1-Hydroxyethanediphosphonic acid', '(1-Hydroxyethane-1,1-diyl)diphosphonic acid', '(1-Hydroxyethylidene)diphosphonic acid', '1-Hydroxyethane-1,1-bisphosphonic acid', '(Hydroxyethylidene)diphosphonic acid', 'Ethane-1-hydroxy-1,1-diphosphonic acid', '(1-Hydroxyethylene)diphosphonic acid', 'Acidum etidronicum', '1-HYDROXY-1,1-DIPHOSPHONOETHANE', 'Ethane-1-hydroxy-1,1-diphosphonate', '(1-Hydroxyethylidene)bis(phosphonic acid)', 'Acide etidronique [INN-French]', 'Acido etidronico [INN-Spanish]', 'Acidum etidronicum [INN-Latin]', '1,1,1-Ethanetriol diphosphonate', '(1-Hydroxyethylidene)bisphosphonic acid', '1-Hydroxyethylidene-1,1-bisphosphonate', 'Hydroxyethane-1,1-diphosphonic acid', '(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)', '1000SL', '(1-Hydroxyethylidene)diphoshonic acid', 'RP 61', 'HSDB 5898', 'Phosphonic acid, (1-hydroxyethylidene)di-', 'UNII-M2F465ROXU', '(1-hydroxy-1-phosphonoethyl)phosphonic acid', 'EINECS 220-552-8', 'M2F465ROXU', 'NSC 227995', 'NSC-227995', 'BRN 1789291', 'OEDP', 'Phosphonic acid, 1-hydroxy-1,1-ethanediyl ester', 'CHEBI:4907', 'ethane-1-hydroxy-1,1-bisphosphonic acid', 'Etidronic Acid-d3', 'DTXSID6023028', 'M05BA01', '(1-hydroxy-1-phosphono-ethyl)phosphonic acid', 'MFCD00070585', 'CHEMBL871', '1-hydroxyethane 1,1-diphosphonic acid', '(1-hydroxy-ethylidene)diphosphonic acid', 'DTXCID103028', '2809-21-4 (freeacid)', 'EC 220-552-8', 'Etidronic Acid-d3 Sodium Salt', ""Phosphonic acid, P,P'-(1-hydroxyethylidene)bis-"", '0-02-00-00171 (Beilstein Handbook Reference)', 'NSC227995', 'hydroxyethylidene-1,1-diphosphonic acid', '(1-hydroxyethan-1,1-diyl)bis(phosphonic acid)', '(1-Hydroxy-1,1-ethanediyl)bis(phosphonic acid)', 'ETIDRONIC ACID (MART.)', 'ETIDRONIC ACID [MART.]', 'Etidronic acid [USAN:INN:BAN]', 'SMR000038750', '1-Hydroxyethylidene-1,1-biphosphonate', 'C2H8O7P2', '358730-93-5', 'Hydroxyethylidene Diphosphonic Acid', '1-Hydroxyethylidenediphosphonic acid', 'NCGC00159352-02', 'Etidronicacid', 'Etidronsaure', 'Etidronic acid (USAN/INN)', 'etidronic-acid', 'Diphosphonic Acid, Hydroxyethylidene', 'Ethane-1-hydroxy-1,1-bisphosphonate', 'HDEPA', 'HEDPA', 'OEDFK', 'Etidronate (Didronel)', '1-HydroxyEthylidene-1,1-DiphosphonicAcid', 'Prestwick0_000863', 'Prestwick1_000863', 'Prestwick2_000863', 'Prestwick3_000863', 'ETIDRONATE [VANDF]', 'ETIDRONIC ACID [MI]', 'SCHEMBL18607', 'BSPBio_000905', 'ETIDRONIC ACID [INN]', 'MLS002207267', 'MLS002695948', 'ETIDRONIC ACID [HSDB]', 'ETIDRONIC ACID [INCI]', 'ETIDRONIC ACID [USAN]', 'SPBio_002826', 'BPBio1_000997', 'GTPL7184', 'ETIDRONIC ACID [WHO-DD]', 'V10BX03', 'Etidronic acid monohydrate (HEDP)', 'HMS3604E03', 'HY-B0302', 'Tox21_200417', 'BDBM50115102', 'DL-390', 's1857', 'AKOS005524039', 'CCG-266618', 'DB01077', 's12329', 'NCGC00159352-04', 'NCGC00159352-05', 'NCGC00159352-06', 'NCGC00257971-01', '1-hydroxyethane-1,1-diyldiphosphonic acid', 'CAS-2809-21-4', 'FT-0607934', 'FT-0668439', 'H0587', 'NS00006820', '(1-Hydroxy-1-phosphono-ethyl)-phosphonic acid', 'A23202', 'C07736', 'D02373', 'J-504794', 'Q2758338', '(1-Hydroxyethane-1,1-diyl)diphosphonic acid monohydrate', 'Z1269201561', '(1-Hydroxyethylidene)bisphosphonic acid 60% aqueous solution', 'Didronel', '(1-Hydroxyethylidene)bisphosphonic acid monohydrate', '1-hydroxy ethylidene', 'BBL028139', 'STK721995', '1-hydroxy ethylidene-1,1-diphosphonic acid', '1-Hydroxy Ethylidene-1,1-Diphosphonic Acid (Powder)', 'Etidronate; HEDPA; HEDP', 'Etidronic acid', 'Etidronic acid', '2809-21-4']"	205.974526	-0.9922000000000002	missing	mcebio	pluskal_mce_1D1_O19_id
KGFYHTZWPPHNLQ-CQSZACIVSA-N	KGFYHTZWPPHNLQ	O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1	O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1	5-R-Rivaroxaban	['5-R-Rivaroxaban', '865479-71-6', '5R-Rivaroxaban', 'Rivaroxaban R-isomer', 'Rivaroxaban, (R)-', 'RJP4GEG36M', '5-chloro-N-[[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide', '2-Thiophenecarboxamide, 5-chloro-N-(((5R)-2-oxo-3-(4-(3-oxo-4-morpholinyl)phenyl)-5-oxazolidinyl)methyl)-', '5-Chloro-N-(((5R)-2-oxo-3-(4-(3-oxo-4-morpholinyl)phenyl)-5-oxazolidinyl)methyl)-2-thiophenecarboxamide', 'ent-Rivaroxaban', '(R)-Rivaroxaban (5-Chloro-N-[[(5R)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide)', '5-Chloro-N-({(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide', '5-Chloro-N-[[(5R)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide; Rivaroxaban Impurity A', '5-chloro-N-{[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide', 'UNII-RJP4GEG36M', 'Rivaroxaban impurity A [EP]', 'CHEMBL371106', 'SCHEMBL7721848', 'BDBM13001', 'BAY 59-7939 (Rivaroxaban)', 'DTXSID20468042', 'BCP09021', 'AKOS025399394', 'CS-0730', 'HY-76948', 'RIVAROXABAN IMPURITY A [EP IMPURITY]', 'E84662', 'A900028', '(R)-5-Chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2-carboxamide', '(R)-Rivaroxaban', '(R)-Rivaroxaban, ent-Rivaroxaban', '5-R-Rivaroxaban', '5-R-Rivaroxaban', '865479-71-6']	435.065569	1.7039700000000002	both	mcebio	pluskal_mce_1D1_O19_id
YGACXVRLDHEXKY-VDPJLGHJSA-N	YGACXVRLDHEXKY	OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1	OC1CCC([C@@H](O)C[C@H]2c3c(cccc3F)-c3cncn32)CC1	IDO-IN-6	['IDO-IN-6', '1402837-76-6', 'NLG-1486', '4-[(1S)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexan-1-ol', 'CHEMBL4446572', 'CHEMBL4540038', 'SCHEMBL13469858', 'SCHEMBL13469867', 'SCHEMBL15511061', 'BDBM370552', 'BDBM370553', 'HY-18770A', 'AKOS032953803', 'CS-5089', 'US10233190, Example 1485', 'US10233190, Example 1486', 'MS-24664', 'F85293', '(1R,4s)-4-((S)-2-((S)-6-fluoro-5H-imidazo[5,1- a]isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', '(1S,4r)-4-((S)-2-((S)-6-fluoro-5H-imidazo[5,1- a]isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', 'IDO-IN-6', 'IDO-IN-6', '1402837-76-6']	316.158706	2.4593700000000007	positive	mcebio	pluskal_mce_1D1_O19_id
XQVVPGYIWAGRNI-JOCHJYFZSA-N	XQVVPGYIWAGRNI	CCC1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1	CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1	BI 2536	['BI 2536', '755038-02-9', 'BI-2536', 'BI2536', '(R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'UNII-4LJG22T9C6', '4LJG22T9C6', '4-{[(7r)-8-Cyclopentyl-7-Ethyl-5-Methyl-6-Oxo-5,6,7,8-Tetrahydropteridin-2-Yl]amino}-3-Methoxy-N-(1-Methylpiperidin-4-Yl)benzamide', '(R)-BI-2536', 'CHEMBL513909', '4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide', '4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'Benzamide, 4-(((7R)-8-cyclopentyl-7-ethyl-5,6,7,8-tetrahydro-5-methyl-6-oxo-2-pteridinyl)amino)-3-methoxy-N-(1-methyl-4-piperidinyl)-', 'US8598172, 5', 'XQVVPGYIWAGRNI-JOCHJYFZSA-N', 'R78', 'MLS006011060', 'SCHEMBL372489', 'GTPL5666', 'BDBM25121', 'DTXSID20226442', 'BI 2536 [WHO-DD]', 'BCPP000342', 'AMY24180', 'EX-A2350', 'MFCD10565924', 'NSC755983', 'NSC799359', 's1109', 'AKOS022179331', 'BCP9000402', 'CCG-264824', 'CS-0071', 'EX-8611', 'NSC-755983', 'NSC-799359', 'NCGC00253438-01', '4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methyl-4-piperidyl)benzamide', 'AC-32625', 'AS-16191', 'BP-23384', 'HY-50698', 'SMR004702852', 'SW218289-2', 'A19139', 'EN300-18167228', 'BRD-K64890080-001-01-3', 'Q27075215', '((R)-4-[(8-Cyclopentyl-7-Et-5,6,7,8-tetrahydro-5-Me-6-oxo-2-pteridinyl)amino]-3-methoxy-N-(1-Me-4-piperidinyl)benzamide', '(R)-4-((8-CYCLOPENTYL-7-ETHYL-5,6,7,8-TETRAHYDRO-5-METHYL-6-OXO-2-PTERIDINYL)AMINO)-3-METHOXY-N-(1-METHYL-4-PIPERIDINYL)BENZAMIDE', '(R)-4-(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-ylamino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide', '4-((R)-8-Cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydro-pteridin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide', 'BI 2536', 'BI 2536', '755038-02-9']	521.311438	1.517240000000002	positive	mcebio	pluskal_mce_1D1_O19_id
TWYCZJMOEMMCGC-UHFFFAOYSA-N	TWYCZJMOEMMCGC	COc1c(OC)cc2c(Oc3ccc(CC(=O)Nc4cn(C(C)C)nc4)cc3)ncnc2c1	COc1c(OC)cc2c(Oc3ccc(CC(=O)Nc4cn(C(C)C)nc4)cc3)ncnc2c1	AZD2932	['AZD2932', '883986-34-3', 'AZD-2932', '2-(4-((6,7-dimethoxyquinazolin-4-yl)oxy)phenyl)-N-(1-isopropyl-1H-pyrazol-4-yl)acetamide', 'AZD 2932', 'SJ9PP5S9IM', 'CHEMBL1940274', '4-((6,7-Dimethoxy-4-quinazolinyl)oxy)-N-(1-(1-methylethyl)-1H-pyrazol-4-yl)benzeneacetamide', 'Benzeneacetamide, 4-((6,7-dimethoxy-4-quinazolinyl)oxy)-N-(1-(1-methylethyl)-1H-pyrazol-4-yl)-', 'Benzeneacetamide, 4-[(6,7-dimethoxy-4-quinazolinyl)oxy]-N-[1-(1-methylethyl)-1H-pyrazol-4-yl]-', 'UNII-SJ9PP5S9IM', 'SCHEMBL1099958', 'EX-A998', 'BCP07984', 'BDBM50362058', 'MFCD25977021', 's7003', 'AKOS026750228', 'CCG-269204', 'CS-3356', '2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide', 'NCGC00390637-02', 'NCGC00481555-01', 'AC-33005', 'HY-18179', 'MS-28100', 'A14156', 'AZD2932', 'AZD2932', '883986-34-3']	447.190654	1.684519999999999	both	mcebio	pluskal_mce_1D1_O19_id
QTCSXAUJBQZZSN-UHFFFAOYSA-N	QTCSXAUJBQZZSN	CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1	CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1	TMP195	['TMP195', '1314891-22-9', 'TFMO 2', 'TMP-195', 'N-(2-Methyl-2-(2-phenyloxazol-4-yl)propyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide', 'TMP 195', 'N-[2-Methyl-2-(2-phenyloxazol-4-yl)propyl]-3-[5-(trifluoroMethyl)-1,2,4-oxadiazol-3-yl]benzaMide', 'N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide', 'CHEMBL4751615', 'SCHEMBL2226518', 'BCP24720', 'EX-A2571', 'BDBM50563276', 's8502', 'AKOS030632667', 'CCG-269295', 'NCGC00386712-01', 'NCGC00386712-02', 'AC-33635', 'BS-15059', 'HY-18361', 'C72267', 'EN300-204781', 'A906195', 'Z1982689600', 'TMP 195;TMP-195', 'A14326', 'TMP195', 'TMP195', '1314891-22-9']	456.140925	4.193830000000003	both	mcebio	pluskal_mce_1D1_O19_id
RXVZJHDMMKTKDR-UHFFFAOYSA-N	RXVZJHDMMKTKDR	C#CCOc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1	C#CCOc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1	Calcium-Sensing Receptor Antagonists I	['Calcium-Sensing Receptor Antagonists I', '478963-79-0', '1-propan-2-yl-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one', 'CHEMBL592176', '1-(1-METHYLETHYL)-4-[4-(1-METHYLETHYL)PHENYL]-6-(2-PROPYN-1-YLOXY)-2(1H)-QUINAZOLINONE', 'RXVZJHDMMKTKDR-UHFFFAOYSA-N', '2(1H)-Quinazolinone, 1-(1-methylethyl)-4-[4-(1-methylethyl)phenyl]-6-(2-propyn-1-yloxy)-', 'CS-0307', 'SCHEMBL3188833', 'DTXSID20435799', 'HMS3741E07', 'BDBM50308078', 'AKOS030526821', 'NCGC00378787-01', 'HY-50713', 'MS-25706', 'FT-0761369', 'F83592', 'A923672', '1-isopropyl-4-(4-isopropyl-phenyl)-6-prop-2-ynyloxy-1H-quinazoline-2-one', '1-Isopropyl-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one', '1-(Propan-2-yl)-4-[4-(propan-2-yl)phenyl]-6-[(prop-2-yn-1-yl)oxy]quinazolin-2(1H)-one', 'DB-014977', '1-Isopropyl-4-(4-isopropylphenyl)-6-(2-propynyloxy)quinazoline-2(1H)-one', 'Calcium-Sensing Receptor Antagonists I', 'Calcium-Sensing Receptor Antagonists I', '478963-79-0']	360.183778	4.354130000000004	positive	mcebio	pluskal_mce_1D1_O19_id
FVTWTVQXNAJTQP-UHFFFAOYSA-N	FVTWTVQXNAJTQP	OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2	OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2	UMECLIDINIUM	"['UMECLIDINIUM', 'Umeclidinium [USAN]', 'Umeclidinium ion', 'Umeclidinium cation', 'UNII-GE2T1418SV', 'GE2T1418SV', '869185-19-3', 'GSK573719', 'CHEBI:79041', 'DTXSID00235971', 'Umeclidinium (USAN)', 'GSK-573719', 'CHEMBL523299', '1-(2-(BENZYLOXY)ETHYL)-4-(HYDROXY(DIPHENYL)METHYL)-1-AZONIABICYCLO(2.2.2)OCTANE', '1-(2-(Benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)-1-azoniabicyclo(2.2.2)octane', '1-[2-(benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane', '1-Azoniabicyclo(2.2.2)octane, 4-(hydroxydiphenylmethyl)-1-(2-(phenylmethoxy)ethyl)-', 'UMECLIDINIUM [VANDF]', 'UMECLIDINIUM [WHO-DD]', 'GTPL7354', 'SCHEMBL2033192', 'CHEMBL1187833', 'DTXCID30158462', 'BDBM50267614', 'DB09076', 'NCGC00379061-01', 'NS00040693', 'D10180', 'Q21011235', 'di(phenyl)-[1-[2-(phenylmethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol', '869113-09-7', 'Umeclidinium (bromide)', 'Umeclidinium bromide', 'Incruse Ellipta', 'GSK573719A', 'Anoro Ellipta', '1-[2-(Benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-quinuclidinium Bromide', 'GSK-573719A', '7AN603V4JV', 'MFCD27976798', '1-(2-(benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)quinuclidin-1-ium bromide', 'Diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide', '1-[2-(benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide', 'diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;bromide', 'UNII-7AN603V4JV', 'Umeclidinium bromide [USAN]', 'Umeclidinium brom', 'Umeclidinium bromide [USAN:INN]', 'umeclidinii bromidum', '4-[Hydroxy(diphenyl)methyl]-1-[2-[(phenylmethyl)oxy]ethyl]-1-azoniabicyclo[2.2.2]octane bromide', '4-[Hydroxy(diphenyl)methyl]-1-{2-[(phenylmethyl)oxy]ethyl}-1-azoniabicyclo[2.2.2]octane Bromide', 'UMEC', ""bromure d'umeclidinium"", 'bromuro de umeclidinio', 'Incruse ellipta (TN)', 'C29H34BrNO2', 'SCHEMBL109931', 'CHEBI:79040', 'DTXSID50235966', 'UMECLIDINIUM BROMIDE [MI]', 'Umeclidinium bromide (JAN/USAN)', 'HMS3885A04', 'UMECLIDINIUM BROMIDE [INN]', 'UMECLIDINIUM BROMIDE [JAN]', 'BCP11148', 'EX-A1683', 'UMECLIDINIUM BROMIDE [VANDF]', 'UMECLIDINIUM BROMIDE [WHO-DD]', 'AKOS025404842', 'CCG-269761', 'CS-0874', 'SB16738', 'AC-30852', 'AS-57320', 'HY-12100', 'SY226333', 'UMECLIDINIUM BROMIDE [ORANGE BOOK]', 'FT-0775078', 'D10181', 'A916880', 'EN300-18166815', 'Q15624035', 'TRELEGY ELLIPTA COMPONENT UMECLIDINIUM BROMIDE', 'UMECLIDINIUM BROMIDE COMPONENT OF TRELEGY ELLIPTA', '1-[2-(Benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-quinuclidiniumBromide', '1-(2-(Benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)-1-azoniabicyclo(2.2.2)octane bromide', '1-[2-(benzyloxy)ethyl]-4(hydroxydiphenylmethyl)-1-azoniabicyclo[2.2.2]octane bromide', '1-[2-(benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide', '1-(2-((BENZYL)OXY)ETHYL)4-(HYDROXYDI(PHENYL)METHYL)-1-AZABICYCLO(2.2.2)OCTAN-1-IUM BROMIDE', '1-Azoniabicyclo(2.2.2)octane, 4-(hydroxydiphenylmethyl)-1-(2-(phenylmethoxy)ethyl)-, bromide (1:1)', 'GSK-573719 pound>> GSK573719 pound>> GSK 573719 pound>>GSK573719A;GSK-573719A;GSK 573719A', 'UMECLIDINIUM', 'Umeclidinium (bromide)', '869113-09-7']"	428.258406	4.975870000000005	positive	mcebio	pluskal_mce_1D1_O20_id
WDGFFVCWBZVLCE-UHFFFAOYSA-N	WDGFFVCWBZVLCE	O=c1cccc2cc(O)c(O)c(O)c2c1O	O=c1cccc2cc(O)c(O)c(O)c2c1O	Purpurogalline	['Purpurogalline', '2,3,4,5-tetrahydroxybenzo[7]annulen-6-one', '2,3,4,6-Tetrahydroxy-5H-benzocyclohepten-5-one', 'L3Z7U4N28P', 'UNII-L3Z7U4N28P', 'CCRIS 8139', '3tiy', 'EINECS 209-324-9', 'NSC 35676', 'BRN 1978265', 'PURPUROGALLIN [MI]', 'PURPUROGALLIN [INCI]', '4-08-00-03456 (Beilstein Handbook Reference)', 'BIDD:ER0545', 'DTXSID40205436', 'MFCD00004145', 'HY-12136', 'DB-052995', 'CS-0003104', 'F82020', '1,2,3,4,5-Pentachloro-5-isobutylcyclopentadiene', 'A831270', 'Q7261541', '569-77-7', 'Purpurogallin', '2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one', 'MLS000738105', 'SMR000393869', 'CHEMBL66953', 'CHEBI:8647', 'NSC35676', 'NSC646653', '2,3,4,6-Tetrahydroxy-5H-benzo[a]cyclohepten-5-one', '5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy-', 'SR-01000759730', 'Hit compound, 2', 'Spectrum_000348', 'SpecPlus_000311', 'Spectrum2_000582', 'Spectrum3_000692', 'Spectrum4_001547', 'Spectrum5_000114', 'Oprea1_685478', 'SCHEMBL33853', 'BSPBio_002443', 'KBioGR_002014', 'KBioSS_000828', 'SPECTRUM210505', 'DivK1c_006407', 'SPBio_000424', 'BDBM50647', 'cid_5281571', 'KBio1_001351', 'KBio2_000828', 'KBio2_003396', 'KBio2_005964', 'KBio3_001663', 'HMS1923C07', 'HMS2764L19', 'KUC106430N', 'ALBB-023660', 'BBL027451', 'BDBM50088360', 'CCG-38505', 'STL372771', 'AKOS000276797', 'FS-5462', 'KSC-12-239', 'SDCCGMLS-0066536.P001', 'NCGC00095229-01', 'NCGC00095229-02', 'NCGC00095229-03', 'NCGC00095229-04', 'NCGC00178652-01', '2,3,4,5-tetrahydroxy-6-benzo[7]annulenone', '2,3,4,5-tetrahydroxybenzocyclohepten-6-one', '2,3,4,6-tetrahydroxybenzo[7]annulen-5-one', 'FT-0632410', 'C09964', '5H-Benzocyclohepten-5-one,3,4,6-tetrahydroxy-', '2,3,4,5-tetrakis(oxidanyl)benzo[7]annulen-6-one', 'SR-01000759730-2', 'SR-01000759730-3', '5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy- [', 'BRD-K31023358-001-02-4', 'BRD-K31023358-001-06-5', 'BRD-K31023358-001-10-7', 'BRD-K31023358-001-16-4', '2,3,4,6-Tetrahydroxy-5H-benzo[a]cyclohepten-5-one #', '(6E,8Z)-2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one', 'Purpurogalline', 'Purpurogallin', '569-77-7']	220.037173	-0.3557700000000001	negative	mcebio	pluskal_mce_1D1_O20_id
ZXERDUOLZKYMJM-ZWECCWDJSA-N	ZXERDUOLZKYMJM	CCC1C(O)C2C3CCC(C(C)CCC(=O)O)C3(C)CCC2C2(C)CCC(O)CC12	CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12	Obeticholic acid	['Obeticholic acid', '459789-99-2', '6-ECDCA', 'INT-747', '6-Ethylchenodeoxycholic acid', 'Ocaliva', 'Obetichloic acid', 'INT747', '6alpha-Ethyl-chenodeoxycholic acid', '6-Ethyl-CDCA', 'INT 747', 'DSP-1747', '6ECDCA', 'UNII-0462Z4S4OZ', '6-Et CDCA', '6alpha-ethylchenodeoxycholic acid', 'DSP1747', '0462Z4S4OZ', '6-ETHYL-CHENODEOXYCHOLIC ACID', 'Obeticholic acid (INT-747)', 'CHEBI:43602', 'DTXSID20196671', '6-alpha-ethylchenodeoxycholic acid', '(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid', '(4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethyl-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid', '(R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'Obeticholic acid [USAN]', '6-ethyl chenodeoxycholic acid', 'Obeticholic acid [USAN:INN]', 'acido obeticolico', '1osv', 'acide obeticholique', 'acidum obeticholicum', 'Ocaliva (TN)', '6-ethyl-3,7-dihydroxycholan-24-oic acid', '6-ECDCA; Obeticholic acid', 'OBETICHOLIC ACID [MI]', 'SCHEMBL715823', 'OBETICHOLIC ACID [INN]', 'OBETICHOLIC ACID [JAN]', 'CHEMBL566315', 'GTPL3435', '(3alpha,5beta,6alpha,7alpha)-6-Ethyl-3,7-dihydroxycholan-24-oic acid', 'BDBM21675', 'A05AA04', 'DTXCID60119162', 'EX-A387', 'OBETICHOLIC ACID [WHO-DD]', 'ZXERDUOLZKYMJM-ZWECCWDJSA-N', 'Obeticholic acid (JAN/USAN/INN)', 'AMY16595', 'HB3731', 'AKOS024259126', 'Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3alpha,5beta,6alpha,7alpha)-', 'OBETICHOLIC ACID [ORANGE BOOK]', 'CS-3813', 'DB05990', 'GS-6103', 'NCGC00480885-01', 'HY-12222', 'NS00071049', 'D09360', 'P16663', 'A854341', 'EN300-20332085', 'Q15708271', '3A, 7A -DIHYDROXY-6A -ETHYL-5B-CHOLAN-24-OIC ACID', '3alpha,7alpha-dihydroxy-6alpha-ethyl-5beta-cholan-24-oic acid', '(3alpha,5beta,6alpha,7alpha,8xi)-6-Ethyl-3,7-dihydroxycholan-24-oic acid', '(3beta,5beta,6alpha,7beta)-6-ethyl-3,7-dihydroxycholan-24-oic acid', '(3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-6-ETHYL-3,7-DIHYDROXYCHOLAN-24-OIC ACID', '(4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(R)-4-((3R,7R,8S,9S,10S,13R,14S,17R)-6-Ethyl-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'CHOLAN-24-OIC ACID, 6-ETHYL-3,7-DIHYDROXY-, (3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-', 'MFCD16621104', '(R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'INT-747; 6-ECDCA; 6-Ethylchenodeoxycholic acid', 'Obeticholic acid', 'Obeticholic acid', '459789-99-2']	420.32396	5.114000000000006	negative	mcebio	pluskal_mce_1D1_O20_id
BNYDDAAZMBUFRG-ZDUSSCGKSA-N	BNYDDAAZMBUFRG	NC(CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O	N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O	WAY-213613	['WAY-213613', '868359-05-1', 'WAY 213613', 'N-[4-(2-Bromo-4,5-difluorophenoxy)phenyl]-L-asparagine', 'WAY-213,613', '8QTE6AZR4F', 'UNII-8QTE6AZR4F', '(2S)-2-amino-3-{[4-(2-bromo-4,5-difluorophenoxy)phenyl]carbamoyl}propanoic acid', 'N-(4-(2-Bromo-4,5-difluorophenoxy)phenyl)-L-asparagine', 'L-Asparagine, N-(4-(2-bromo-4,5-difluorophenoxy)phenyl)-', '(2S)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid', 'GJ0', 'GTPL4531', 'CHEMBL1628669', 'BDBM86712', 'DTXSID60468142', 'HMS3413N17', 'HMS3677N17', 'N4-[4-(2-Bromo-4,5-difluorophenoxy)phenyl)]-L-asparagine', 'AKOS024457222', 'NCGC00378683-01', 'AS-83387', 'HY-107523', 'CAS_868359-05-1', 'CS-0028704', 'E77723', 'WAY-213613, >=98% (HPLC)', 'Q7946882', '(2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid', 'WAY-213613 (hydrochloride)', 'HY-107523A', 'MS-28210', 'CS-0102233', 'WAY-213613 hydrochloride (868359-05-1 free base)', 'WAY-213613', 'WAY-213613 (hydrochloride)', None]	414.002675	1.95467	both	mcebio	pluskal_mce_1D1_O20_id
WHPJOAUPIZDJNX-YTEQHECZSA-N	WHPJOAUPIZDJNX	CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2c(F)cc(F)cc2)CC(C)C1(O)c1ccccc1	C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)C1(O)c1ccccc1	PF-00446687	['PF-00446687', '862281-92-3', 'UNII-63P236Z73I', '(-)-PF-00446687', '63P236Z73I', 'Methanone, ((3S,4R)-4-(2,4-difluorophenyl)-1-(1,1-dimethylethyl)-3-pyrrolidinyl)((3R,5S)-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidinyl)-', 'CHEMBL1090488', '[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone', '4-Piperidinol, 1-(((3S,4R)-4-(2,4-difluorophenyl)-1-(1,1-dimethylethyl)-3-pyrrolidinyl)carbonyl)-3,5-dimethyl-4-phenyl-, (3alpha,4alpha,5alpha)-', 'SCHEMBL1921717', 'SCHEMBL1921719', 'SCHEMBL13525566', 'DTXSID701030106', 'BDBM50315692', 'AKOS040734293', 'DB12517', 'HY-10622', 'MS-28702', 'CS-0002683', 'NS00073311', '[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone', '1-((1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)carbonyl)-3,5-dimethyl-4-phenylpiperidin-4-ol', '4-PIPERIDINOL, 1-(((3S,4R)-4-(2,4-DIFLUOROPHENYL)-1-(1,1-DIMETHYLETHYL)-3-PYRROLIDINYL)CARBONYL)-3,5-DIMETHYL-4-PHENYL-, (3.ALPHA.,4.ALPHA.,5.ALPHA.)-', 'PF-00446687', 'PF-00446687', '862281-92-3']	470.274485	4.671480000000005	positive	mcebio	pluskal_mce_1D1_O20_id
JTJKDYLEMNXXER-UZTOHYMASA-N	JTJKDYLEMNXXER	CC1CN(Cc2c(C(F)(F)F)cccc2Cl)CC1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1	C[C@H]1CN(Cc2c(C(F)(F)F)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1	E6130	['E6130', '1427058-33-0', 'CHEMBL4518556', '2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid', 'SCHEMBL14760920', 'DTXSID501100199', 'CHC05833', 'AKOS040733057', 'MS-30135', 'HY-107456', 'CS-0028524', '(3S,4R)-1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[[1-(1-cyclohexen-1-ylmethyl)-4-piperidinyl]amino]carbonyl]-4-methyl-3-pyrrolidineacetic acid', '2-[(3S,4R)-1-{[2-Chloro-6-(trifluoromethyl)phenyl]methyl}-3-{[1-(cyclohex-1-en-1-ylmethyl) piperidin-4-yl]carbamoyl}-4-methylpyrrolidin-3-yl]acetic acid', 'E6130', 'E6130', '1427058-33-0']	555.247554	5.243180000000004	both	mcebio	pluskal_mce_1D1_O20_id
HFKVRXVHZGBRKF-UHFFFAOYSA-N	HFKVRXVHZGBRKF	Cc1nn(-c2nn3c(C)nnc3cc2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1	Cc1nn(-c2nn3c(C)nnc3cc2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1	C25-140	['C25-140', '1358099-18-9', '1-(4-Benzylpiperidin-1-yl)-3-(3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1H-pyrazol-4-yl)propan-1-one', '6-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrazol-1-yl}-3-methyl[1,2,4]triazolo[4,3-b]pyridazine', '1-(4-BENZYLPIPERIDIN-1-YL)-3-(3,5-DIMETHYL-1-{3-METHYL-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-6-YL}-1H-PYRAZOL-4-YL)PROPAN-1-ONE', '1-(4-benzylpiperidin-1-yl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one', 'SCHEMBL19974504', 'BCP30323', 'EX-A2990', 's6679', 'ZB1522', 'AKOS021673235', 'AC-36277', 'MS-28358', 'HY-120934', 'CS-0079668', 'C25140; C25 140 pound>>TRAF6-Ubc13 inhibitor C25-140', 'C25-140', 'C25-140', '1358099-18-9']	457.259009	2.9713900000000013	positive	mcebio	pluskal_mce_1D1_O20_id
SQTSPANZQDCPLB-CMDGGOBGSA-N	SQTSPANZQDCPLB	O=C(NCCN1CCOCC1)Nc1ccc(C(=O)C=Cc2nc(N3CCOCC3)ccc2)cc1	O=C(NCCN1CCOCC1)Nc1ccc(C(=O)/C=C/c2nc(N3CCOCC3)ccc2)cc1	TRC051384	"['TRC051384', '867164-40-7', 'TRC 051384', ""N-[2-(4-Morpholinyl)ethyl]-N'-[4-[3-[6-(4-morpholinyl)-2-pyridinyl]-1-oxo-2-propen-1-yl]phenyl]urea"", '1-(2-morpholin-4-ylethyl)-3-[4-[(E)-3-(6-morpholin-4-ylpyridin-2-yl)prop-2-enoyl]phenyl]urea', ""n-(2-(4-morpholinyl)ethyl)-n'-(4-(3-(6-(4-morpholinyl)-2-pyridinyl)-1-oxo-2-propen-1-yl)phenyl)urea"", 'SCHEMBL1385645', 'BCP29281', 's8305', 'AKOS024458315', 'CCG-269409', 'CS-6513', 'BS-17751', 'HY-101712', 'D84106', 'TRC051384;  TRC-051384', '(E)-1-(2-Morpholinoethyl)-3-(4-(3-(6-morpholinopyridin-2-yl)acryloyl)phenyl)urea', '1-(2-Morpholinoethyl)-3-(4-(3-(6-morpholinopyridin-2-yl)acryloyl)phenyl)urea', 'TRC051384', 'TRC051384', '867164-40-7']"	465.237604	1.3973600000000013	both	mcebio	pluskal_mce_1D1_O20_id
NUBWFWVVKLRSHS-OAHLLOKOSA-N	NUBWFWVVKLRSHS	CC(NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2	C[C@@H](NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2	2166616-75-5	['2166616-75-5', 'IDO1-IN-5', 'LY-3381916', 'LY3381916', 'CHEMBL4778760', 'N-[(1R)-1-[2,3-dihydro-1-[(tetrahydro-2H-pyran-4-yl)carbonyl]-1H-indol-5-yl]ethyl]-4-fluoro-benzamide', '4-fluoro-N-[(1R)-1-[1-(oxane-4-carbonyl)-2,3-dihydroindol-5-yl]ethyl]benzamide', '(R)-IDO1-IN-5', 'SCHEMBL19689648', '10T9596ILQ', 'BCP33269', 'EX-A4934', 'BDBM50562497', 'NSC817042', 's8919', 'AKOS040733638', 'NSC-817042', 'AC-36897', 'MS-26689', 'HY-111540', 'CS-0087014', 'LY 3381916; LY 3381916; IDO1-IN-5', '(R)-4-Fluoro-N-(1-(1-(tetrahydro-2H-pyran-4-carbonyl)indolin-5-yl)ethyl)benzamide', '4-fluoro-N-[(1R)-1-[1-(oxane-4-carbonyl)-2, 3-dihydroindol-5-yl]ethyl]benzamide', 'Benzamide, N-[(1R)-1-[2,3-dihydro-1-[(tetrahydro-2H-pyran-4-yl)carbonyl]-1H-indol-5-yl]ethyl]-4-fluoro-', '2166616-75-5', 'IDO1-IN-5', '2166616-75-5']	396.184921	3.0876600000000014	both	mcebio	pluskal_mce_1D1_O20_id
KMIOJWCYOHBUJS-HAKPAVFJSA-N	KMIOJWCYOHBUJS	Cc1c(C(=O)NC2CCN(C(=O)N(C)C)C2)c(C)c(C=C2C(=O)Nc3c2cc(F)cc3)[nH]1	Cc1c(C(=O)N[C@H]2CCN(C(=O)N(C)C)C2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1	Vorolanib	['Vorolanib', '1013920-15-4', 'Vorolanib [INN]', 'YP8G3I74EL', 'N-[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'CM082', 'X-82', '(S,Z)-N-(1-(Dimethylcarbamoyl)pyrrolidin-3-yl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', '1H-Pyrrole-3-carboxamide, N-((3S)-1-((dimethylamino)carbonyl)-3-pyrrolidinyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-', 'N-((3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl)-5-((Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'UNII-YP8G3I74EL', 'VOROLANIB [WHO-DD]', 'SCHEMBL2439528', 'CHEMBL4297587', 'GTPL11618', 'EYP-1901', 'CM-082', 's6843', 'AKOS040759422', 'DB15247', 'Example 8 [WO2008033562A2]', 'AC-35712', 'HY-109019', 'CS-0030517', 'X-082', 'Q27294638', 'Vorolanib, CM-082, X-82, CM082, X82, CM 082, X 82', 'CM082; X-82', 'Vorolanib', 'Vorolanib', '1013920-15-4']	439.201968	2.09488	both	mcebio	pluskal_mce_1D1_O20_id
PPHTXRNHTVLQED-UHFFFAOYSA-N	PPHTXRNHTVLQED	Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1	Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1	Lixivaptan	"['Lixivaptan', '168079-32-1', 'VPA-985', 'WAY-VPA-985', 'Lixar', 'VPA985', 'VPA 985', 'N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide', 'CRTX-080', 'CHEMBL49429', '8F5X4B082E', 'MFCD00937905', 'Benzamide, N-[3-chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methyl-', 'N-(3-Chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)phenyl)-5-fluoro-2-methylbenzamide', 'Lixivaptan [USAN:INN]', ""3'-Chloro-5-fluoro-4'-(5H-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11H)-ylcarbonyl)-o-toluanilide"", 'Benzamide, N-(3-chloro-4-(5H-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-', 'Lixivaptan (USAN/INN)', 'WAY VPA-985', 'WAY-VPA 985', 'UNII-8F5X4B082E', 'N-[3-Chloro-4-[10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl]phenyl]-5-fluoro-2-methylbenzamide', 'Lixivaptan [USAN]', 'LIXIVAPTAN [MI]', 'LIXIVAPTAN [INN]', 'Lixivaptan (VPA-985)', 'LIXIVAPTAN [VANDF]', 'LIXIVAPTAN [MART.]', 'LIXIVAPTAN [WHO-DD]', 'CRTX080', 'CRTX 080', 'GTPL2238', 'SCHEMBL1649340', 'DTXSID00168472', 'PPHTXRNHTVLQED-UHFFFAOYSA-N', 'HMS3747A19', 'BCP09167', 'EX-A1129', 'VPA-985;WAY-VPA 985', 'BDBM50065115', 'AKOS022181388', 'CS-7512', 'DB06666', 'NCGC00485402-01', 'AC-26832', 'BS-15602', 'HY-14185', 'SY225929', 'FT-0670828', 'NS00068352', 'D04752', 'L001508', '2-chloro-6,7,8,9-tetrahydrobenzocyclohepten-5-one', 'Q6659958', '3-chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-ylcarbonyl)-1-(5-fluoro-2-methylphenylcarboxamido)benzene', '5-fluoro-2-methyl-N-(4-(5H-pyrrolo(2,1-c)-(1,4)benzodiazepin-10-(11H)-ylcarbonyl)-3-chlorophenyl)benzamide', 'Benzamide, N-(3-chloro-4-(5H-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-;', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbony)-3-chlorophenyl]-5-fluoro-2-methylbenzamide', 'N-[4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide', 'N-[4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide', 'N-[4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin10(11H)-ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide', 'N-4-(3-chloro-4-(5H-pyrrolo(2,1-C)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methylbenzamide', 'DB-064673', 'VPA-985; WAY-VPA 985', 'Lixivaptan', 'Lixivaptan', '168079-32-1']"	473.130633	5.015250000000004	both	mcebio	pluskal_mce_1D1_O21_id
DPJITPZADZSLBP-DQXQJKBJSA-N	DPJITPZADZSLBP	COCc1c(F)c(F)c(COC(=O)C2C(C=C(C)C#N)C2(C)C)c(F)c1F	COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](/C=C(/C)C#N)C2(C)C)c(F)c1F	epsilon-momfluorothrin	['epsilon-momfluorothrin', '1065124-65-3', 'Momfluorothrin, (Z,1R,3R)-', '07I55PCC4G', '[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(Z)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate', 'Cyclopropanecarboxylic acid, 3-((1Z)-2-cyano-1-propen-1-yl)-2,2-dimethyl-, (2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl)methyl ester, (1R,3R)-', 'Cyclopropanecarboxylic acid, 3-[(1Z)-2-cyano-1-propen-1-yl]-2,2-dimethyl-, [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl ester, (1R,3R)-', '2,3,5,6-Tetrafluoro-4-(methoxymethyl)benzyl (1R,3R)-3-((Z)-2-cyanoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate', 'UNII-07I55PCC4G', '(2,3,5,6-TETRAFLUORO-4-(METHOXYMETHYL)PHENYL)METHYL (1R,3R)-3-((1Z)-2-CYANOPROP-1-EN-1-YL)-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE', '[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z)-2-cyanoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate', '(Z,1R,3R)-momfluorothrin', 'SCHEMBL1812630', 'CHEBI:87566', 'DTXSID301024250', 'EPSILON-MOMFLUOROTHRIN [ISO]', 'AKOS040740782', 'MS-26347', 'HY-111634', 'CS-0089119', 'NS00133926', 'Q27159734', '(2,3,5,6-TETRAFLUORO-4-(METHOXYMETHYL)PHENYL)METHYL (1R,3R)-3-((1Z)-2-CYANO-1-PROPEN-1-YL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE', '2,3,5,6-TETRAFLUORO-4-(METHOXYMETHYL)BENZYL (1R)-TRANS-3-((Z)-2-CYANOPROP-1-ENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE', '2,3,5,6-TETRAFLUORO-4-(METHOXYMETHYL)BENZYL (1R,3R)-3-((Z)-2-CYANOPROP-1-ENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE', 'epsilon-momfluorothrin', 'Epsilon-momfluorothrin', '1065124-65-3']	385.130106	4.065260000000004	positive	mcebio	pluskal_mce_1D1_O21_id
YDBHVMTTYXWHLI-UHFFFAOYSA-N	YDBHVMTTYXWHLI	O=C(O)c1c(Br)c(O)c(Br)cc1Br	O=C(O)c1c(Br)c(O)c(Br)cc1Br	2,4,6-Tribromo-3-hydroxybenzoic acid	['2,4,6-Tribromo-3-hydroxybenzoic acid', '14348-40-4', '3-Hydroxy-2,4,6-tribromobenzoic acid', 'TBHBA', 'Benzoic acid, 2,4,6-tribromo-3-hydroxy-', 'MFCD00055557', '2,4,6-Thba', 'SCHEMBL124390', 'DTXSID20162437', 'AC9208', 'AKOS015856233', 'AC-24639', 'AS-62665', 'HY-15929', 'SY032570', 'FT-0615800', 'T1764', '2,4,6-Tribromo-3-hydroxybenzoic acid, 97%', 'A808075', 'InChI=1/C7H3Br3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13', 'DB-019822', '2,4,6-Tribromo-3-hydroxybenzoic acid', 'TBHBA', '14348-40-4']	371.76323	2.86078	negative	mcebio	pluskal_mce_1D1_O21_id
AXNUEXXEQGQWPA-UHFFFAOYSA-N	AXNUEXXEQGQWPA	Cc1c(NS(=O)(=O)c2c(Cl)ccc(Cl)c2)ccc([N+](=O)[O-])c1	Cc1c(NS(=O)(=O)c2c(Cl)ccc(Cl)c2)ccc([N+](=O)[O-])c1	FH535	['FH535', '108409-83-2', '2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide', 'beta-Catenin/Tcf Inhibitor, FH535', 'N-(2-Methyl-4-nitrophenyl)-2,5-dichlorobenzenesulfonamide', 'FH 535', 'FH-535', 'CHEMBL2363137', '2,5-dichloro-N-(2-methyl-4-nitrophenyl)-benzenesulfonamide', 'N-[2-methyl-4-nitrophenyl]-2,5-dichlorobenzenesulfonamide', 'C13H10Cl2N2O4S', 'CBMicro_011295', 'SCHEMBL15318105', 'DTXSID60392716', 'EX-A388', 'CHEBI:125569', 'HMS3653N07', 'BCP09634', 'SMSF0005619', 'BDBM50509999', 'HB0288', 'MFCD01212888', 'NSC778746', 's7484', 'beta -Catenin/Tcf Inhibitor, FH535', 'AKOS003980135', 'CB14399', 'CCG-208119', 'CS-1538', 'NSC-778746', 'SB19433', 'AC-31439', 'AS-60177', 'FH535, >=98% (HPLC)', 'HY-15721', 'BIM-0011242.P001', 'FT-0672020', 'SW219729-1', 'J-002138', 'BRD-K48112880-001-01-5', 'Q27216183', '2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzene-1-sulfonamide', 'STK079761', 'DA-33629', 'J3.583.203C', 'FH535', 'FH535', '108409-83-2']	359.973833	3.0868800000000016	negative	mcebio	pluskal_mce_1D1_O21_id
ALKJNCZNEOTEMP-UHFFFAOYSA-N	ALKJNCZNEOTEMP	CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1	CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1	XL228	['XL228', '898280-07-4', 'XL-228', 'XL 228', '4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine', 'Exel-2280', 'N4-(5-cyclopropyl-1H-pyrazol-3-yl)-N2-((3-isopropylisoxazol-5-yl)methyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine', '33M2XSK003', '2,4-Pyrimidinediamine, N(sup 4)-(5-cyclopropyl-1H-pyrazol-3-yl)-N(sup 2)-((3-(1-methylethyl)-5-isoxazolyl)methyl)-6-(4-methyl-1-piperazinyl)-', 'N4-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-N2-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine', 'UNII-33M2XSK003', 'CHEMBL3545085', 'SCHEMBL11342904', 'C22H31N9O', 'BCP08143', 'EX-A1596', 'YKB28007', 'NSC778366', 'NSC800970', 's1272', 'AKOS030526975', 'CS-1648', 'NSC-778366', 'NSC-800970', 'NCGC00378978-05', 'AC-30228', 'AS-16897', 'HY-15749', 'F84974', 'A857985', 'Q27256283', '952306-27-3', 'N4-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)-N2-[(3-ISOPROPYL-1,2-OXAZOL-5-YL)METHYL]-6-(4-METHYLPIPERAZIN-1-YL)PYRIMIDINE-2,4-DIAMINE', 'XL228', 'XL228', '898280-07-4']	437.265157	1.6094300000000004	both	mcebio	pluskal_mce_1D1_O21_id
WGRQANOPCQRCME-PMACEKPBSA-N	WGRQANOPCQRCME	Cc1nn(-c2ccccc2)c(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1	Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1	Teneligliptin	['Teneligliptin', '760937-92-6', 'Teneligliptin [INN]', 'MP-513', 'Teliglietin', '[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone', '28ZHI4CF9C', 'CHEMBL2147777', 'Teneligliptin (INN)', '906093-29-6', '{(2s,4s)-4-[4-(3-Methyl-1-Phenyl-1h-Pyrazol-5-Yl)piperazin-1-Yl]pyrrolidin-2-Yl}(1,3-Thiazolidin-3-Yl)methanone', 'UNII-28ZHI4CF9C', 'Teneli', '((2S,4S)-4-(4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)PIPERAZIN-1-YL)PYRROLIDIN-2-YL)(1,3-THIAZOLIDIN-3-YL)METHANONE', 'CS-0882', 'TENELIGLIPTIN [MI]', 'SCHEMBL161778', 'TENELIGLIPTIN [WHO-DD]', 'GTPL9906', 'DTXSID30997419', 'CHEBI:136042', 'WGRQANOPCQRCME-PMACEKPBSA-N', 'MP513', 'AMY40806', 'BDBM50391565', 'MFCD13195565', 'AKOS025401965', 'DB11950', 'compound 8g [PMID: 22959556]', 'NCGC00378896-02', 'NCGC00378896-03', 'NCGC00378896-04', '((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone', 'AC-27649', 'AS-83281', 'HY-14806', 'NS00072195', 'D08616', 'TENELIGLIPTIN  (CONTAIN AROUND 5% HEXANES)', 'Q15269678', '((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone hydrobromide', '{4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone', '3-{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl}thiazolidine', 'M51', 'Teneligliptin hydrobromide', 'Teneligliptin', 'Teneligliptin', '760937-92-6']	426.220181	0.9407900000000008	positive	mcebio	pluskal_mce_1D1_O21_id
FHYUGAJXYORMHI-UHFFFAOYSA-N	FHYUGAJXYORMHI	NC(=O)c1ccc(-c2nc(-c3cc4c(cc3)OCO4)c(-c3ccccn3)[nH]2)cc1	NC(=O)c1ccc(-c2nc(-c3cc4c(cc3)OCO4)c(-c3ccccn3)[nH]2)cc1	301836-41-9	['301836-41-9', 'SB-431542', 'SB 431542', '4-(4-(benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide', 'SB431542', '4-[4-(1,3-BENZODIOXOL-5-YL)-5-(2-PYRIDINYL)-1H-IMIDAZOL-2-YL]BENZAMIDE', 'SB 431542 hydrate', 'CHEMBL440084', 'J1.722.247C', 'E1557V1V0N', '4-(4-(1,3-Benzodioxole-5-yl)-5-(2-pyridyl)-1H-imidazole-2-yl)benzamide', 'SB-431542 (GMP)', '4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide', 'Benzamide, 4-(4-(1,3-benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl)-', '4-(5-benzo[1,3]dioxol-5-yl-4-pyridin-2-yl-1h-imidazol-2-yl)-benzamide', '4-[5-(1,3-Benzodioxol-5-Yl)-4-(Pyridin-2-Yl)-1h-Imidazol-2-Yl]benzamide', 'SR-01000597591', 'UNII-E1557V1V0N', '3tzm', 'Benzamide, 4-[4-(1,3-benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]-', 'FHYUGAJXYORMHI-UHFFFAOYSA-N', 'Bio2_000852', 'Kinome_3428', '4-[4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]-benzamide hydrate', 'BSPBio_001064', 'KBioGR_000404', 'KBioSS_000404', 'MLS006010130', 'SCHEMBL155156', 'GTPL8216', 'TB1614-GMP', 'DTXSID7042693', 'BCBcMAP01_000166', 'CHEBI:91108', 'cid_4521392', 'KBio2_000404', 'KBio2_002972', 'KBio2_005540', 'KBio3_000767', 'KBio3_000768', 'EX-A144', 'TGF-beta RI Kinase Inhibitor VI', 'BCPP000076', 'BDBM476220', 'Bio2_000372', 'HMS1362F05', 'HMS1792F05', 'HMS1990F05', 'HMS3268G21', 'HMS3403F05', 'HMS3412L21', 'HMS3648A08', 'HMS3654O13', 'HMS3676L21', 'BCP01765', 'BDBM50110208', 'HB3555', 'HY-10431G', 'MFCD05865244', 'MFCD11045982', 'NSC756453', 'NSC756649', 's1067', '4-(4-Benzo[1,3]dioxol-5-yl-5-pyridin-2-yl-1H-imidazol-2-yl)-benzamide', '4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1H-imidazol-2-yl)benzamide', '4-[4-(1,3-benzodioxol-5-yl)-5-(2-pyridyl)-1H-imidazol-2-yl]benzamide', '4-[4-(3,4-Methylenedioxyphenyl)-5-(2-pyridyl)-1H-imidazol-2-yl]benzamide', 'AKOS016003159', 'AM81241', 'CCG-264802', 'CS-0135', 'NSC-756453', 'NSC-756649', 'SB19480', '4-[4-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide', 'IDI1_002127', 'NCGC00025230-01', 'NCGC00025230-02', 'NCGC00025230-03', 'NCGC00025230-04', 'NCGC00025230-05', 'NCGC00025230-06', 'NCGC00025230-21', 'AC-23169', 'AS-16946', 'HY-10431', 'SMR004701258', 'US10865384, Compound SB431542', 'B4003', 'CS-0615624', 'FT-0727008', 'SW212665-2', 'SB431542,SB-431542', 'A25496', 'W12958', 'AB01092258-01', 'J-017814', 'J-514238', 'Q7388913', 'SR-01000597591-1', 'SR-01000597591-2', 'BRD-K67298865-001-02-5', '4-(4-Benzo[1,3]dioxol-5-yl-5-pyridin-2-yl-1H-imidazol-2-yl)benzamide', '4-[4-(1,3-benzodioxol-5-yl)-5-(2-pyridinyl)-1h-imidazol-2-yl]-benzamide', '4-(5-(benzo[d][1,3]dioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide', '4-(5-Benzol[1,3]dioxol-5-yl-4-pyrldin-2-yl-1H-imidazol-2-yl)-benzamide hydrate', '4-[4-(3,4-Methylenedioxyphenyl)-5-(2-pyridyl)-1H-imidazol-2-yl]-benzamide hydrate', 'SB-431542-A', '301836-41-9', 'SB-431542', '301836-41-9']	384.12224	1.51371	both	mcebio	pluskal_mce_1D1_O21_id
KIWQWJKWBHZMDT-VKHMYHEASA-N	KIWQWJKWBHZMDT	NC1CCSC1=O	N[C@H]1CCSC1=O	Homocysteine thiolactone	['Homocysteine thiolactone', '(S)-3-Aminodihydrothiophen-2(3H)-one', '2338-04-7', '(3S)-3-aminothiolan-2-one', 'L-Homocysteine thiolactone', '(3S)-3-aminodihydrothiophen-2(3H)-one', '(S)-3-aminodihydro-2(3H)-thiophenone', '2(3H)-Thiophenone, 3-aminodihydro-, (S)-', 'homocysteine thiolactone hydrochloride', 'SCHEMBL2167191', 'CHEMBL4078313', 'BDBM86198', 'CHEBI:60315', 'KIWQWJKWBHZMDT-VKHMYHEASA-N', 'MFCD08458359', 'PDSP1_001273', 'PDSP2_001257', 'AKOS006240739', 'CAS_134505', 'NSC_134505', 'PD054222', 'A924139', 'Q27127188', '06DCC220-D06A-4793-8958-6383A1C2218C', '31828-68-9', 'L-Homocysteine thiolactone (hydrochloride)', 'L-Homocysteine thiolactone hydrochloride', '(S)-3-Aminodihydrothiophen-2(3H)-one hydrochloride', '(S)-3-Aminodihydrothiophen-2(3H)-one HCl', 'Homocysteine thiolactone hydrochloride, L-', '2HTL9Q12FE', '(3S)-3-aminothiolan-2-one;hydrochloride', 'L-homocysteine thiolactone HCl', 'L-2-Amino-4-mercaptobutyric acid 1,4-thiolactone hydrochloride', 'C4H8ClNOS', 'UNII-2HTL9Q12FE', 'EINECS 250-824-1', 'SCHEMBL185765', 'DTXSID60953745', 'AKOS015950984', 'CS-6394', 'HY-101404A', 'AS-49937', 'O10218', '3-Aminothiolan-2-one--hydrogen chloride (1/1)', 'A919235', 'HOMOCYSTEINE THIOLACTONE HYDROCHLORIDE, (+)-', 'Q27254763', 'L-Homocysteine thiolactone hydrochloride, >=98% (TLC)', 'Z5069354967', 'HOMOCYSTEINE L-FORM THIOLACTONE HYDROCHLORIDE [MI]', 'L-Homocysteine thiolactone hydrochloride, >=99.0% (TLC)', '2(3H)-THIOPHENONE, 3-AMINODIHYDRO-, HYDROCHLORIDE (1:1), (3S)-', 'Homocysteine thiolactone', 'L-Homocysteine thiolactone (hydrochloride)', '31828-68-9']	117.024835	-0.0228000000000001	missing	mcebio	pluskal_mce_1D1_O21_id
PMTLKNOARSHUJB-ZJSXRUAMSA-N	PMTLKNOARSHUJB	CCCc1c(C)sc(C(=O)NC(Cc2cnc(-c3cc(OC(F)(F)F)ccc3)cc2)C(=O)NC2CCNC2)c1	CCCc1c(C)sc(C(=O)N[C@H](Cc2cnc(-c3cc(OC(F)(F)F)ccc3)cc2)C(=O)N[C@@H]2CCNC2)c1	AZ82	['AZ82', '1449578-65-7', '5-Methyl-N-[(2R)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl]propan-2-yl]-4-propylthiophene-2-carboxamide', 'CHEMBL3358270', 'AZ 82', 'PMTLKNOARSHUJB-ZJSXRUAMSA-N', 'AZ-82', 'SCHEMBL16787940', 'ZHC57865', 'BDBM50037967', 'AKOS037643542', 'AS-16821', 'HY-12241', 'CS-0010545', '(2R)-N-[(R)-3-Pyrrolidinyl]-2-[[(4-propyl-5-methyl-2-thienyl)carbonyl]amino]-3-[2-[3-(trifluoromethoxy)phenyl]pyridine-5-yl]propanamide', 'AZ82', 'AZ82', '1449578-65-7']	560.206897	3.7275500000000017	both	mcebio	pluskal_mce_1D1_O21_id
YCZPXRQPDCXTIO-BBBLOLIVSA-N	YCZPXRQPDCXTIO	O=C(NNC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O)C1CCCNC1	O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1	Zidebactam	['Zidebactam', '1436861-97-0', 'WCK-5107', 'Zidebactam, (-)-', 'Zidebactam [INN]', 'WCK5107', 'YPM97423DB', '1,6-Diazabicyclo(3.2.1)octane-2-carboxylic acid, 7-oxo-6-(sulfooxy)-, 2-(2-((3R)-3-piperidinylcarbonyl)hydrazide), (1R,2S,5R)-', '(1R,2S,5R)-7-oxo-2-(2-((R)-piperidine-3-carbonyl)hydrazine-1-carbonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate', '[(2S,5R)-7-oxo-2-[[[(3R)-piperidine-3-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate', 'UNII-YPM97423DB', 'ZIDEBACTAM [WHO-DD]', 'CHEMBL4533605', 'SCHEMBL15886199', 'SCHEMBL16151824', 'GTPL10874', 'YCZPXRQPDCXTIO-BBBLOLIVSA-N', 'AMY30764', 'EX-A5156', 'WCK 5107', 'AKOS030573727', 'DB13090', 'MS-26524', 'HY-120859', 'CS-0079386', 'NS00073418', 'Q27294646', '(2S,5R)-6-sulfooxy-7-oxo-2-[((3R)-piperidine-3-carbonyl)-hydrazinocarbonyl]-1,6-diaza-bicyclo[3.2.1]octane', 'J3.628.088C', 'Zidebactam', 'Zidebactam', '1436861-97-0']	391.116169	-1.8635999999999968	both	mcebio	pluskal_mce_1D1_O21_id
NHHQJBCNYHBUSI-UHFFFAOYSA-N	NHHQJBCNYHBUSI	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC	841290-80-0	['841290-80-0', 'tamatinib', 'R-406', 'R406 (free base)', 'R406 free base', '6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one', 'Tamatinib free base', '6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one', 'R 406', 'CHEMBL475251', 'RC3A285J2G', '6-({5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}amino)-2,2-Dimethyl-2h-Pyrido[3,2-B][1,4]oxazin-3(4h)-One', '841290-80-0 (free base)', '6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one', 'R940406', '6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', '6-[5-Fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one', 'R406(free base)', 'BDBM50249542', '2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-', '6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-2h-pyrido(3,2-b)-1,4-oxazin-3(4h)-one', '6-(5-Fluoro-2-(3,4,5-trimethoxy-phenylamino)-pyrimidin-4-ylamino)-2,2-dimethyl-4H-pyrido(3,2-b)(1,4)oxazin-3-one', '6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-2H-pyrido[3,2-b]', '6-[5-FLUORO-2-(3,4,5-TRIMETHOXY-PHENYLAMINO)-PYRIMIDIN-4-YLAMINO]-2,2-DIMETHYL-4H-PYRIDO[3,2-B][1,4]OXAZIN-3-ONE', '3fqs', '3piy', 'Kinome_1211', 'UNII-RC3A285J2G', 'MLS006011151', 'GTPL5706', 'SCHEMBL1200144', 'BDBM60665', 'CHEBI:91348', 'AMY9174', 'DTXSID30458939', 'EX-A103', 'NHHQJBCNYHBUSI-UHFFFAOYSA-N', 'BCPP000094', 'HMS3265G15', 'HMS3265G16', 'HMS3265H15', 'HMS3265H16', 'HMS3654F22', 'BCP01933', 'MFCD09970820', 'NSC772498', 'NSC800858', 's1533', 'AKOS015951111', 'CCG-264908', 'CS-0436', 'DB07159', 'NSC-772498', 'NSC-800858', 'PB13129', 'SB16611', 'NCGC00182051-02', 'NCGC00182051-03', 'NCGC00182051-12', 'NCGC00182051-18', 'AC-32820', 'AS-16262', 'HY-11108', 'SMR004702925', 'FT-0650726', 'NS00070355', 'SW219254-1', 'US9145414, R406', 'A15839', 'J-517971', 'BRD-K20285085-001-01-4', 'Q27088935', '6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[2,3-e][1,4]oxazin-3-one', '6-[5-Fluoro-2-(3,4,5-trimethoxy-phenylamino)-pyrimidin-4-ylamino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one;6-[[5-Fluoro-2-[(3,4,5-trim', '6-{[5-Fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino}-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one', 'R406 (freebase) - Adooq Bioscience', '2H-PYRIDO[3,2-B]-1,4-OXAZIN-3(4H)-ONE,6-[[5-FLUORO-2-[(3,4,5-TRIMETHOXPHENYL)AMINO]-4-PYRIMIDINYL]AMINO]-2,2-DIMETHYL', '6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-pyrido[3,2-b]-1,4-oxazine-3(4H)-one', '6-5-Fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one', '841290-81-1', 'R406', 'Tamatinib besylate', 'R406 Benzenesulfonate', 'R406 besylate', 'R-406 besylate', '6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one benzenesulfonate', '841290-81-1 (besylate)', '6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one benzenesulfonate', 'benzenesulfonic acid;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one', 'N4-(2,2-dimethyl-3-oxo-4H-pyrid(1,4)oxazin-6-yl)-5-fluoro-N2-(3,4,5-trimethoxyphenyl)-2,4-pyrimidinediamine', 'R 406 cpd', 'N4-(2,2-dimethyl-3-oxo-4H-pyrid[1,4]oxazin-6-yl)-5-fluoro-N2-(3,4,5-trimethoxyphenyl)-2,4-pyrimidinediamine', 'CS-0229', 'C25H23FN6O5S', 'SCHEMBL1222514', 'DTXSID80475212', 'HMS3651M14', 'BCP14809', 'EX-A103-1', 'MFCD18385012', 's2194', 'AM81252', 'CCG-270282', 'NSC-742317', 'AC-32803', 'AS-55802', 'HY-12067', 'SW219254-2', '2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-, benzenesulfonate (1:1)', '6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one; benzenesulfonic acid', '6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one benzenesulfonate', '841290-80-0', 'R406', '841290-81-1']	470.171396	-0.1194899999999985	both	mcebio	pluskal_mce_1D1_O22_id
IJHAXMJRQQTBPL-UHFFFAOYSA-N	IJHAXMJRQQTBPL	Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1	Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1	BI8622	['BI8622', '1875036-74-0', 'N-[4-(aminomethyl)phenyl]-6-(4-cyano-4-phenylpiperidin-1-yl)-5-methylpyrimidine-4-carboxamide', 'AKOS040741334', 'MS-27529', 'HY-120929', 'CS-0079660', 'BI8622', 'BI8622', '1875036-74-0']	426.216809	2.5777400000000004	both	mcebio	pluskal_mce_1D1_O22_id
UADMBZFZZOBWBB-UHFFFAOYSA-N	UADMBZFZZOBWBB	Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	Eniporide	['Eniporide', '176644-21-6', 'N-(diaminomethylene)-2-methyl-5-(methylsulfonyl)-4-(1H-pyrrol-1-yl)benzamide', 'N-Carbamimidoyl-2-methyl-5-(methylsulfonyl)-4-(1H-pyrrol-1-yl)benzamide', 'Eniporide [INN]', 'EMD-96785', 'N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide', 'CHEMBL64360', '7IGF9182QU', 'N-(Diaminomethylene)-5-(methylsulfonyl)-4-pyrrol-1-yl-o-toluamide', 'UNII-7IGF9182QU', 'EMD 96785', 'ENIPORIDE [WHO-DD]', 'Eniporide(EMD96785)?', 'SCHEMBL6619621', 'DTXSID30870132', 'UADMBZFZZOBWBB-UHFFFAOYSA-N', 'BCP09780', 'BHA64421', 'EX-A1476', 'BDBM50058715', 'MFCD08690425', 'AKOS016007503', 'AKOS024262733', 'SB62053', 'AC-36852', 'DS-16493', 'HY-106150', 'CS-0024990', 'NS00125573', 'Q27268348', '2-methyl-5-methylsulfonyl-4-(1-pyrrolyl)-benzoylguanidine', 'N-(5-Methanesulfonyl-2-methyl-4-pyrrol-1-yl-benzoyl)-guanidine', 'N-diaminomethylene-2-methyl- 4-(1-pyrrolyl)-5-methylsulfonylbenzamide', 'N-diaminomethylene-2-methyl-4-(1-pyrrolyl)-5-methylsulfonylbenzamide', 'N-(5-Methanesulfonyl-2-methyl-4-pyrrol-1-yl-benzoyl)-guanidine (Eniporide, EMD-96-875)', 'Eniporide(EMD96785)', 'A14139', '211813-86-4', 'Eniporide hydrochloride', 'EMD-85131', 'Eniporidehydrochloride', 'HMS3750G21', 'CS-7831', 'HY-106150B', 'MS-25595', 'EMD-96785 hydrochloride', 'Eniporide', 'Eniporide hydrochloride', '211813-86-4']	320.094311	0.1953800000000005	both	mcebio	pluskal_mce_1D1_O22_id
AXKPFOAXAHJUAG-UHFFFAOYSA-N	AXKPFOAXAHJUAG	NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	Pipamperone	"['Pipamperone', '1893-33-0', 'Floropipamide', 'Dipiperon', 'Dipiperone', 'Dipiperal', 'Piperonyl', 'Piperonil', 'R 3345', 'Pipamperona', 'Pipamperonum', 'pipamperone hydrochloride', 'McN-JR-3345', 'Pipaneperone', 'Pipamperone free base', 'PIPAMPERONE DIHYDROCHLORIDE  APPROX. 99', 'NSC-759178', ""1'-(3-(p-Fluorobenzoyl)propyl)-(1,4'-bipiperidine)-4'-carboxamide"", ""(1,4'-BIPIPERIDINE)-4'-CARBOXAMIDE, 1'-(3-(p-FLUOROBENZOYL)PROPYL)-"", 'CHEBI:78549', '1893-33-0 (free base)', ""4'-Fluoro-4-(4-N-piperidino-4-carbamidopiperidino)butyrophenone"", 'p-Fluoro-gamma-(4-piperidino-4-carbamoylpiperidino)butyrophenone', 'R-3345', 'Carpiperone', 'Fluoropipamide', ""[1,4'-Bipiperidine]-4'-carboxamide, 1'-[4-(4-fluorophenyl)-4-oxobutyl]-"", '1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide', 'Floropipamide; McN-JR 3345; R 3345', '5402501F0W', ""(1,4'-Bipiperidine)-4'-carboxamide, 1'-(4-(4-fluorophenyl)-4-oxobutyl)-"", ""1'-[4-(4-fluorophenyl)-4-oxobutyl]-1,4'-bipiperidine-4'-carboxamide"", ""1'-(4-(4-fluorophenyl)-4-oxobutyl)-[1,4'-bipiperidine]-4'-carboxamide"", 'Pipamperonum [INN-Latin]', 'Pipamperona [INN-Spanish]', 'Pipamperone [USAN:INN:BAN]', 'CCRIS 9071', 'NCGC00165864-02', 'BRN 0496532', 'Pipamperon', ""1'-(4-(4-fluorophenyl)-4-oxobutyl)-1,4'-bipiperidine-4'-carboxamide"", ""1'-[4-(4-Fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide"", 'UNII-5402501F0W', 'Propitan (Salt/Mix)', 'Isonipacotamide, 1-(3-(p-fluorobenzoyl)propyl)-4-piperidino-', 'PIPAMPERONE [MI]', 'PIPAMPERONE [INN]', 'Pipamperone (USAN/INN)', 'PIPAMPERONE [USAN]', 'GTPL92', 'SCHEMBL2412', 'PIPAMPERONE [MART.]', 'PIPAMPERONE [WHO-DD]', '5-22-13-00536 (Beilstein Handbook Reference)', 'McN-JR 3345', 'CHEMBL440294', 'DTXSID8048369', 'BDBM81483', 'HMS3264G14', 'Pharmakon1600-01505690', 'NSC_4830', ""1'-(3-(p-Fluorobenzoyl)propyl)(1,4'-bipiperidine)-4'-carboxamide"", 'MFCD00242979', 'NSC759178', 'PDSP1_001560', 'PDSP2_001544', 'AKOS040734867', 'CCG-213514', 'DB09286', 'NSC 759178', 'NCGC00165864-01', 'AC-32938', 'MS-26084', 'PIPAMPERONEDIHYDROCHLORIDEAPPROX.99', 'CAS_1893-33-0', 'SBI-0206899.P001', 'HY-100703', 'CS-0020023', 'NS00010433', 'P2315', 'D02622', 'AB01563106_01', 'A929272', 'L000727', 'Q415118', 'SR-05000001930', 'SR-05000001930-1', 'BRD-K26801045-001-01-1', 'Isonipecotamide, 1-(3-(p-fluorobenzoyl)propyl)-4-piperidino-', 'p-Fluoro-.gamma.-(4-piperidino-4-carbamoylpiperidino)butyrophenone', ""1,4'-Bipiperidine)-4'-carboxamide, 1'-(4-(4-fluorophenyl)-4-oxobutyl)-"", '1-(4-fluorophenyl)-4-(4-piperidino-4-carbamoylpiperidino)-1-butanone', 'Pipamperone', 'Pipamperone', '1893-33-0']"	375.232205	2.53969	positive	mcebio	pluskal_mce_1D1_O22_id
QPGYAMIHXLCFTJ-UHFFFAOYSA-N	QPGYAMIHXLCFTJ	COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1	COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1	SecinH3	['SecinH3', '853625-60-2', 'N-[4-[5-(1,3-Benzodioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)acetamide', 'Secin H3', 'N-(4-(5-(benzo[d][1,3]dioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl)phenyl)-2-(phenylthio)acetamide', 'N-{4-[5-(2H-1,3-benzodioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl]phenyl}-2-(phenylsulfanyl)acetamide', 'N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide', 'Secin-H3; Secin H3', 'MLS001065919', 'SCHEMBL7899934', 'CHEMBL1731533', 'CHEBI:92787', 'DTXSID80359866', 'HMS2211A12', 'HMS3355D10', 'BCP29753', 'EX-A2438', 's7685', 'AKOS024457312', 'CCG-265025', 'CS-8203', 'NCGC00168109-01', 'NCGC00168109-02', 'NCGC00168109-03', 'NCGC00168109-05', 'AC-32923', 'AS-74545', 'SMR000486394', 'HY-100559', 'SW220259-1', 'C76746', 'Q27164548', 'N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)acetamide', 'A16319', 'SecinH3', 'SecinH3', '853625-60-2']	460.120526	1.95652	both	mcebio	pluskal_mce_1D1_O22_id
KSGXQBZTULBEEQ-UHFFFAOYSA-N	KSGXQBZTULBEEQ	CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1	CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1	ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate	"[""ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", ""ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", 'MLS006010034', 'KSGXQBZTULBEEQ-UHFFFAOYSA-N', 'HMS3655H04', 'BCP02864', 'AKOS026749886', 'NCGC00262929-02', 'SMR004701211', 'SW219397-1', '1-methyl-[n-[4-(n-n-hexyloxycarbonylamidino)phenyl]aminomethyl]benzimidazol-5-yl-carboxylic acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide', '1-methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide', '1-Methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide', '1-methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]amino methyl]benzimidazol-5-yl-carboxylicacid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl) amide', 'ethyl 3-[(2-{[4-(hexyloxycarbonylamino-imino-methyl)-phenylamino]-methyl}-1-methyl-1H-benzimidazole-5-carbonyl)-pyridin-2-yl-amino]-propionate', 'Dabigatran etexilate mesylate', '872728-81-9', 'Dabigatran etexilate (mesylate)', 'Dabigatran etexilate mesilate', 'Pradaxa mesylate', 'BIBR 1048 MS', 'SC7NUW5IIT', 'BIBR 1048MS', 'BIBR-1048-MS', 'Dabigatran etexilate mesylate [USAN]', 'Dabigatran etexilate mesylate (USAN)', 'Ethyl 3-(((2-(((4-(((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate, methanesulfonate', 'Pradaxa (TN)', '593282-20-3', 'CHEBI:70743', 'UNII-SC7NUW5IIT', 'AMY504', 'CHEMBL1615369', 'HY-10274A', 'AKOS015951091', 'CS-1398', 'SB19226', 'AC-26434', 'DABIGATRAN ETEXILATE (AS MESILATE)', 'DB-072628', 'DABIGATRAN ETEXILATE MESILATE [MART.]', 'FT-0660872', ""(Z)-ethyl 3-(2-(((4-(N'-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate methanesulfonate"", 'DABIGATRAN ETEXILATE MESILATE [WHO-DD]', 'D07082', 'PRADAXA (DABIGATRAN ETEXILATE MESYLATE)', 'DABIGATRAN ETEXILATE MESILATE [EMA EPAR]', 'DABIGATRAN ETEXILATE MESYLATE [ORANGE BOOK]', 'EN300-20384744', 'N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethy', 'Q27139056', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULFONATE', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULFONATE (1:1)', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULPHONATE', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULPHONATE (1:1)', 'beta-Alanine, N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester, methanesulfonate', 'ETHYL 3-(((2-(((4-(((HEXYLOXY)CARBONYL)CARBAMIMIDOYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)(PYRIDIN-2-YL)AMINO)PROPANOATE, METHANESULPHONATE', 'ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid', 'ethyl 3-{1-[2-({[4-({[(hexyloxy)carbonyl]amino}methanimidoyl)phenyl]amino}methyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoate; methanesulfonic acid', 'BIBR 1048MS; Dabigatran etexilate methanesulfonate', ""ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", 'Dabigatran etexilate (mesylate)', '872728-81-9']"	627.316917	4.248830000000003	both	mcebio	pluskal_mce_1D1_O22_id
PPUDLEUZKVJXSZ-VPCXQMTMSA-N	PPUDLEUZKVJXSZ	CC1(O)C(O)C(CO)OC1n1ccc(N)nc1=O	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	2'-C-methylcytidine	"[""2'-C-methylcytidine"", '20724-73-6', 'NM107', ""Cytidine, 2'-C-methyl-"", 'NM-107', ""2'-C-methyl-cytidine"", 'NM 107', ""2'-C-Methyl Cytidine"", '4-amino-1-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)pyrimidin-2(1H)-one', ""2'C-Me-C"", 'CHEMBL438605', '27FS20C1D8', ""(+)-2'-C-Methylcytidine"", 'UNII-27FS20C1D8', ""2'-C-Mecytosine"", ""2'C-methylcytidine"", '4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]pyrimidin-2-one', ""2'-C-Mecytosin"", '4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one', ""2''''-C-Mecytosine"", ""2''''-C-Methylcytidine"", 'SCHEMBL141004', 'DTXSID40174799', ""2''''C-Me-C"", 'PPUDLEUZKVJXSZ-VPCXQMTMSA-N', 'BDBM50530022', 'MFCD02682947', 'AKOS016004503', 'AM84720', 'CS-4944', 'DB13921', 'NCGC00484060-01', 'AS-57663', 'BP-58657', 'HY-10468', 'NS00069295', ""2'-C-Methylcytidine, >=95% (HPLC), powder"", 'F12743', 'BRD-K79424231-001-01-2', 'Q27254201', '2(1H)-pyrimidinone, 4-amino-1-(2-C-methyl-.beta.-D-ribofuranosyl)-', '4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2-dihydropyrimidin-2-one', 'ACT01418', ""2'-C-Methylcytidine; NM-107"", ""2'-C-methylcytidine"", 'NM107', '20724-73-6']"	257.101171	-1.65362	both	mcebio	pluskal_mce_1D1_O22_id
HJWHHQIVUHOBQN-UHFFFAOYSA-N	HJWHHQIVUHOBQN	C=CCN1CCc2c(Cl)c(O)c(O)cc2C(c2ccccc2)C1	C=CCN1CCc2c(Cl)c(O)c(O)cc2C(c2ccccc2)C1	Skf-82958	['Skf-82958', '80751-65-1', 'Cl-Apb', 'SKF 82958', 'SK&F-82958', '6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine', '9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol', 'CHEMBL35354', '7W60FE897Q', '1H-3-Benzazepine-7,8-diol,6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)-', 'SK&F 82958', 'Chloro-AP', 'SK-82958', 'SKF82958', 'Biomol-NT_000069', 'Lopac0_000392', 'UNII-7W60FE897Q', 'BPBio1_001362', 'SCHEMBL4388800', 'GTPL10742', 'DTXSID70894837', 'CHEBI:111172', 'BCP15774', 'BDBM50004917', 'PDSP1_001515', 'PDSP2_001499', 'AKOS030526181', 'CCG-204486', 'CS-4594', 'SDCCGSBI-0050379.P002', '1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propenyl)-', 'NCGC00015186-02', 'NCGC00015186-03', 'NCGC00015186-04', 'NCGC00015186-06', 'NCGC00162140-01', 'NCGC00162140-02', 'HY-10435', '(+/-)-SKF 82958', 'FT-0650598', 'NS00075506', 'SKF-82958, (+/-)-', 'L000995', 'BRD-A04438777-001-01-4', 'Q12746853', '( inverted exclamation markA)-SKF 82958; Chloro-AP;Cl-APB;SKF-82958;SKF82958', '6-chloro-1-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol', '1H-3-BENZAZEPINE-7,8-DIOL, 6-CHLORO-2,3,4,5-TETRAHYDRO-1-PHENYL-3-(2-PROPEN-1-YL)-', '3-Allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol; hydrobromide(Cl-APB)', '6-CHLORO-2,3,4,5-TETRAHYDRO-1-PHENYL-3-(2-PROPEN-1-YL)-1H-3-BENZAZEPINE-7,8-DIOL', 'RS(+/-)-6-Cl-APB3-Allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol', '( inverted exclamation markA)-SKF 82958;Chloro-APB', '74115-01-8', 'SKF-82958 (hydrobromide)', 'Chloro-APB hydrobromide', 'SKF-82958 hydrobromide', 'Chloro-APB HBr', '(+/-)-Chloro-APB hydrobromide', '(+/-)-Chloro-APB', '(+/-)-6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide', '6-Chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)-1H-3-benzazepine-7,8-diol hydrobromide', 'CHEMBL544115', '(+/-)-SKF 82958;Chloro-AP', '6-Chloro-N-allyl-SKF-38393 hydrobromide', 'SKF-82958hydrobromide', 'EU-0100392', 'SKF 82958 hydrobromide', '(y)-Chloro-APB hydrobromide', 'MLS001056784', '(?)-Chloro-APB hydrobromide', 'Chloro-APB hydrobromide, solid', 'SCHEMBL4081594', '()-SKF 82958;Chloro-AP', 'DTXSID401017951', 'BCP30668', 'Tox21_500392', 'HY-10435A', 'AKOS027470269', 'CCG-221696', 'CS-4595', 'LP00392', '3-allyl-6-chloro-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide', '9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide', 'NCGC00093820-01', 'NCGC00261077-01', 'MS-27091', 'SMR000326974', 'NCG-C00093820-01', 'C-130', 'F85222', '( inverted question mark)-Chloro-APB hydrobromide', 'A916796', 'A922984', 'SR-01000075360', '( inverted question mark)-SKF-82958 hydrobromide', 'SR-01000075360-1', '( inverted exclamation markA)-SKF 82958 hydrobromide', '( inverted exclamation markA)-SKF 82958 hydrobromide;Chloro-APB hydrobromide', '3-allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol hydrobromide', '6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propenyl)-1h-3-benzazepine-7,8-diol', '1H-3-Benzazepine-7,8-diol,6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)-, hydrobromide', '1H-3-Benzazepine-7,8-diol,6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)-, hydrobromide (1:1)', '(±)-SKF-82958 (hydrobromide); Chloro-APB (hydrobromide)', 'Skf-82958', 'SKF-82958 (hydrobromide)', '74115-01-8']	329.118257	2.8382500000000013	positive	mcebio	pluskal_mce_1D1_O22_id
RTEYSQSXRFVKTJ-UHFFFAOYSA-N	RTEYSQSXRFVKTJ	O=C(O)c1c(O)cc(NCc2c(O)c(Cl)cc(Cl)c2)cc1	O=C(O)c1c(O)cc(NCc2c(O)c(Cl)cc(Cl)c2)cc1	ZL006	['ZL006', '1181226-02-7', '4-((3,5-dichloro-2-hydroxybenzyl)amino)-2-hydroxybenzoic acid', 'ZL-006', 'CHEMBL3134413', '4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid', '245DFR6JM5', 'SCHEMBL15367533', 'BCP32613', 'BDBM50496620', 'AKOS032945012', 'CS-5881', 'ZL-006; ZL 006', 'MS-24906', 'ZL006, >=98% (HPLC)', 'HY-100456', 'F85438', '4-(3,5-dichloro-2-hydroxy-benzylamino)-2-hydroxybenzoic acid', '4-(3,5-Dichloro-2-hydroxybenzylamino)-2-hydroxybenzoic acid', '4-[[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-hydroxy-benzoic acid', 'Benzoic acid, 4-[[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]-2-hydroxy-', 'EC-000.2528', 'J3.550.774D', 'ZL006', 'ZL006', '1181226-02-7']	327.006513	2.30005	both	mcebio	pluskal_mce_1D1_O22_id
XHOLNRLADUSQLD-UHFFFAOYSA-N	XHOLNRLADUSQLD	COc1cc(C(=O)Nc2ncc(Cl)cc2)c(NC(=O)c2ccc(C(=N)N(C)C)cc2)cc1	COc1cc(C(=O)Nc2ncc(Cl)cc2)c(NC(=O)c2ccc(C(=N)N(C)C)cc2)cc1	Betrixaban	['Betrixaban', '330942-05-7', 'PRT054021', 'Bevyxxa', 'N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methoxybenzamide', 'PRT 054021', 'PRT-054021', 'UNII-74RWP7W0J9', 'Betrixaban [USAN]', '74RWP7W0J9', 'N-(5-Chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide', 'CHEMBL512351', 'CHEBI:140421', '330942-05-7 (free base)', 'Betrixaban (USAN)', 'N-(5-Chloropyridin-2-yl)-2-((4-(N,N-dimethylcarbamimidoyl)benzoyl)amino)-5- methoxybenzamide', 'Benzamide, N-(5-chloro-2-pyridinyl)-2-((4-((dimethylamino)iminomethyl)benzoyl)amino)-5-methoxy-', 'N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-methoxybenzamide', 'compound 11 (PMID: 19297154)', 'compound 11 [PMID: 19297154]', 'Betrixaban [USAN:INN]', 'betrixabanum', 'C23H22ClN5O3', 'N-(5-CHLOROPYRIDIN-2-YL)-2-((4-(N,N-DIMETHYLCARBAMIMIDOYL)BENZOYL)AMINO)-5-METHOXYBENZAMIDE', 'Bevyxxa (TN)', 'BETRIXABAN [MI]', 'BETRIXABAN [INN]', 'BETRIXABAN [WHO-DD]', 'SCHEMBL158591', 'GTPL9602', 'BETRIXABAN [ORANGE BOOK]', 'B01AF04', 'DTXSID10954727', 'EX-A358', 'AMY11262', 'BCP01903', 'BDBM50249298', 'MFCD16038040', 's5388', 'AKOS005146070', 'BCP9000395', 'CCG-269250', 'DB12364', 'SB16951', 'NCGC00371122-02', 'NCGC00371122-04', 'AC-30214', 'AS-56192', 'HY-10268', 'FT-0663094', 'NS00071909', 'D08873', 'EN300-18167087', 'Q4898219', 'DB-068750', 'Betrixaban', 'Betrixaban', '330942-05-7']	451.141117	2.747410000000001	both	mcebio	pluskal_mce_1D1_O22_id
WPDCHTSXOPUOII-UHFFFAOYSA-N	WPDCHTSXOPUOII	COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1	COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1	APD597	['APD597', '897732-93-3', 'JNJ-38431055', 'ADP-597', 'JNJ38431055', 'UNII-345354O7AT', 'APD597 (JNJ-38431055)', 'isopropyl 4-((5-methoxy-6-((2-methyl-6-(methylsulfonyl)pyridin-3-yl)amino)pyrimidin-4-yl)oxy)piperidine-1-carboxylate', '345354O7AT', 'CHEMBL1951032', 'APD 597', 'JNJ 38431055', 'propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate', 'APD-597', 'APD597(JNJ-38431055)', 'SCHEMBL386884', 'GTPL5727', 'DTXSID10237885', 'WPDCHTSXOPUOII-UHFFFAOYSA-N', 'BCP17733', 'EX-A1213', 'BDBM50364559', 'AKOS026751481', 'CS-5278', 'DB12084', 'SB16860', 'AC-33177', 'BS-17790', 'HY-15566', 'NS00072236', 'C77029', 'Q27893071', '4-((6-((6-METHYLSULFONYL-2-METHYLPYRIDIN-3-YL)AMINO)-5-METHOXYPYRIMIDIN-4-YL)OXY)PIPERIDINE-1-CARBOXYLIC ACID ISOPROPYL ESTER', '4-[6-(6-methanesulfonyl-2-methyl-pyridin-3-ylamino)-5-methoxy-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester', 'isopropyl 4-(5-methoxy-6-(2-methyl-6-(methylsulfonyl)pyridin-3-ylamino)pyrimidin-4-yloxy)piperidine-1-carboxylate', 'propan-2-yl 4-({6-[(6-methanesulfonyl-2-methylpyridin-3-yl)amino]-5-methoxypyrimidin-4-yl}oxy)piperidine-1-carboxylate', 'DB-109001', 'APD597', 'APD597', '897732-93-3']	479.183855	0.8751600000000002	missing	mcebio	pluskal_mce_1D1_O23_id
IBCXZJCWDGCXQT-UHFFFAOYSA-N	IBCXZJCWDGCXQT	c1ccc(-c2c(-c3ccnc4ccccc34)cn[nH]2)nc1	c1ccc(-c2c(-c3ccnc4ccccc34)cn[nH]2)nc1	396129-53-6	['396129-53-6', 'LY364947', 'LY-364947', '4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE', '4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)quinoline', 'LY 364947', 'TGF-beta RI Kinase Inhibitor', 'HTS 466284', 'HTS-466284', 'HTS466284', '4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline', 'CHEMBL261454', 'MFCD00800758', 'TbetaR-I Inhibitor', '4-(3-pyridin-2-yl)(1h)-pyrazol-4-yl quinoline', '4-[3-(2-pyridinyl)-1H-pyrazol-4-yl]-quinoline', '4-[5-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline', '4-(5-pyridin-2-yl-1H-pyrazol-4-yl)quinoline', 'SR-01000385325', 'Quinoline, 4-[3-(2-pyridinyl)-1H-pyrazol-4-yl]-', '1py5', 'Transforming Growth Factor-beta Type I Receptor Kinase Inhibitor', 'Peakdale1_000394', 'PY1', 'SCHEMBL373665', 'GTPL6050', 'Isoxazol-5-ylmethyl-methylamine', 'SCHEMBL21233972', 'BDBM21492', 'CHEBI:91198', 'CHEBI:92118', 'HMS519B20', 'DTXSID90332266', 'EX-A133', 'HMS2043N21', 'HMS3229M09', 'HMS3269P09', 'HMS3648O10', 'HMS3677D10', 'HMS3742E17', 'BCP05350', 'WQA12953', 's2805', 'AKOS015854224', 'AKOS025394671', 'AKOS026750326', 'BCP9000886', 'CCG-206795', 'CS-3451', 'DB03921', 'PS-7269', 'SB19489', 'NCGC00167839-01', 'NCGC00167839-15', 'AC-30262', 'HY-13462', 'FT-0676988', 'NS00071287', '4-[3-(2-pyridyl)-1H-pyrazol-4-yl]quinoline', 'LY-364947, >=98% (HPLC)', '3-(Pyridin-2-yl)-4-(4-quinonyl)]-1H-pyrazole', 'A873615', 'J-513403', 'SR-01000385325-1', 'SR-01000385325-2', 'BRD-K06234293-001-01-8', 'Q27088977', 'LY-364947;4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]-quinoline;[3-(Pyridin-2-yl)-4-(4-quinonyl)]-1H-pyrazole', 'EC-000.2417', '4-(3-pyridin-2-yl)-1h-pyrazol-4-ylquinoline', 'A13446', '4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]quinoline', '[3-(pyridin-2-yl)-4-(4-quinolinyl)]-1h-pyrazole', '396129-53-6', 'LY-364947', '396129-53-6']	272.106196	2.49844	positive	mcebio	pluskal_mce_1D1_O23_id
MXWDSZWTBOCWBK-UHFFFAOYSA-N	MXWDSZWTBOCWBK	CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1	CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1	251456-60-7	['251456-60-7', 'm344', '4-(dimethylamino)-n-[7-(hydroxyamino)-7-oxoheptyl]benzamide', 'M 344', 'Histone Deacetylase Inhibitor III', '4-(dimethylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide', 'N-Hydroxy-7-(4-dimethylaminobenzoyl)aminoheptanamide', 'M-344', 'Benzamide, 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]-', 'J8W4VF5ZEJ', '4-Dimethylamino-N-(6-hydroxycarbamoylhexyl)benzamide', 'D 237;MS 344', 'CHEMBL140000', 'MFCD03453554', '4-DIMETHYLAMINO-N-(6-HYDROXYCARBAMOYLHEXYL)-BENZAMIDE', '4-(Dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]-benzamide', 'Benzamide, 4-(dimethylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)-', '7-{[4-(DIMETHYLAMINO)PHENYL]FORMAMIDO}-N-HYDROXYHEPTANAMIDE', 'B3N', 'MS 344, D237', 'UNII-J8W4VF5ZEJ', 'MLS006011092', 'SCHEMBL675763', 'N-Hydroxy-7-(4-dimethylaminobenzoyl)-aminoheptanamide', 'DTXSID90274415', 'CHEBI:125562', 'HMS3648E20', 'HMS3656B08', 'BDBM50082665', 'MS 344', 'NSC718169', 's2779', 'AKOS022183358', 'CCG-208693', 'CS-1342', 'DB02565', 'NSC-718169', 'M344, >=98% (HPLC), powder', 'NCGC00263617-05', 'AS-71316', 'D237', 'HY-13506', 'NCI60_040738', 'SMR004702880', 'DB-106167', 'D4188', 'NS00070625', 'SW219379-1', 'C74302', 'M 344?', 'A924948', 'SR-01000946361', 'J-015838', 'SR-01000946361-1', 'BRD-K45528773-001-02-3', 'BRD-K45528773-001-03-1', 'Q27216175', '4-Dimethylamino-N-(6-hydroxycarbamoyl-hexyl)-benzamide', 'FT-0669552', '4-(diethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide', 'EC-000.2275', 'D 237; MS 344', '251456-60-7', 'M344', '251456-60-7']	307.189592	1.5029799999999998	both	mcebio	pluskal_mce_1D1_O23_id
RCLQNICOARASSR-SECBINFHSA-N	RCLQNICOARASSR	Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(CC(O)CO)c2=O	Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(C[C@@H](O)CO)c2=O	TAK-733	['TAK-733', '1035555-63-5', 'TAK733', 'TAK 733', '(R)-3-(2,3-dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione', 'UNII-5J61HSP0QJ', '5J61HSP0QJ', 'Mek inhibitor tak-733', 'CHEMBL1615025', '3-[(2r)-2,3-Dihydroxypropyl]-6-Fluoro-5-[(2-Fluoro-4-Iodophenyl)amino]-8-Methylpyrido[2,3-D]pyrimidine-4,7(3h,8h)-Dione', '(R)-3-(2,3-Dihydroxypropyl)-6-fluoro-5-((2-fluoro-4-iodophenyl)amino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione', '(R)-3-(2,3-DIHYDROXYPROPYL)-6-FLUORO-5-(2-FLUORO-4-IODOPHENYLAMINO)-8-METHYLPYRIDO(2,3-D)PYRIMIDINE-4,7(3H,8H)-DIONE', 'MLS006011054', 'GTPL9911', 'SCHEMBL1528606', 'TAK 733 [WHO-DD]', 'DTXSID20648089', 'RCLQNICOARASSR-SECBINFHSA-N', 'example 18 [US8470837]', 'BCP06625', 'EX-A2164', 'REC-4881', 'BDBM50337926', 'MFCD24386349', 'NSC761215', 'NSC800940', 's2617', 'AKOS027251050', 'CCG-264969', 'CS-1283', 'DB12241', 'NSC-761215', 'NSC-800940', 'compound 17 [PMID: 21310613]', 'NCGC00263187-01', '3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione', 'HY-13449', 'MS-29359', 'SMR004702846', 'NS00072542', 'SW220152-1', 'US8470837, 18', 'A857992', 'Q27262384', '3-[(2R)-2,3-Dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione', '3-[(2r)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido [2,3-d]pyrimidine-4,7(3h,8h)-dione', 'IZG', 'Pyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione,3-[(2R)-2,3-dihydroxy-propyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methyl-', 'TAK-733', 'TAK-733', '1035555-63-5']	504.010609	1.6849399999999994	both	mcebio	pluskal_mce_1D1_O23_id
LBVKEEFIPBQIMD-JTQLQIEISA-N	LBVKEEFIPBQIMD	CC(C)Oc1n[nH]c(Nc2nc(NC(C)c3ncc(F)cc3)ncc2Cl)c1	CC(C)Oc1n[nH]c(Nc2nc(N[C@@H](C)c3ncc(F)cc3)ncc2Cl)c1	AZ-23	"['AZ-23', '915720-21-7', '2,4-Pyrimidinediamine, 5-chloro-N2-((1S)-1-(5-fluoro-2-pyridinyl)ethyl)-N4-(5-(1-methylethoxy)-1H-pyrazol-3-yl)-', 'CHEMBL457614', '009OMI967N', ""5-Chloro-N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-N'-(5-isopropoxy-1H-pyrazol-3-yl)pyrimidine-2,4-diamine"", '5-Chloranyl-N2-[(1s)-1-(5-Fluoranylpyridin-2-Yl)ethyl]-N4-(3-Propan-2-Yloxy-1h-Pyrazol-5-Yl)pyrimidine-2,4-Diamine', 'AZ 23', 'UNII-009OMI967N', ""5-Chloro-N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N'-(5-isopropoxy-1H-pyrazol-3-yl)pyrimidine-2,4-diamine"", 'MLS006010336', 'SCHEMBL588730', 'AZ23', 'DTXSID10238635', 'LBVKEEFIPBQIMD-JTQLQIEISA-N', 'EX-A5082', 'BDBM50392788', 'AKOS027321984', 'BCP9000347', 'NCGC00250381-01', 'NCGC00250381-02', 'NCGC00250381-03', 'HY-15590', 'MS-26543', 'SMR004701398', 'CS-0007790', 'E98894', 'Q27231337', '(S)-5-Chloro-N2-(1-(5-fluoropyridin-2-yl)ethyl)-N4-(5-isopropoxy-1H-pyrazol-3-yl)pyrimidine-2,4-diamine', '5-chloro-2-N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine', '5-chloro-N~2~-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N~4~-[3-(propan-2-yloxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine', '5-Chloro-N2-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N4-(5-isopropoxy-1H-pyrazol-3-yl)pyrimidine-2,4-diamine', '5-chloro-N2-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N4-(5-isopropoxy-2H-pyrazol-3-yl)pyrimidine-2,4-diamine', 'V4Z', 'AZ23; AZ 23', 'AZ-23', 'AZ-23', '915720-21-7']"	391.132364	2.43215	positive	mcebio	pluskal_mce_1D1_O23_id
DRSJLVGDSNWQBI-SFHVURJKSA-N	DRSJLVGDSNWQBI	COc1c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(OC)ccc1	COc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(OC)ccc1	232271-19-1	"['232271-19-1', 'TR-14035', ""(S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid"", 'TR 14035', 'TR14035', 'N-(2,6-DICHLOROBENZOYL)-4-(2,6-DIMETHOXYPHENYL)-L-PHENYLALANINE', 'UW585PBD7S', 'CHEMBL91485', 'SB-683698', '(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic Acid', ""[1,1'-Biphenyl]-4-propanoic acid, alpha-[(2,6-dichlorobenzoyl)amino]-2',6'-dimethoxy-, (alphaS)-"", 'DRSJLVGDSNWQBI-SFHVURJKSA-N', ""(1,1'-Biphenyl)-4-propanoic acid, alpha-((2,6-dichlorobenzoyl)amino)-2',6'-dimethoxy-, (alphaS)-"", '(2S)-2-((2,6-DICHLOROBENZOYL)AMINO)-3-(4-(2,6-DIMETHOXYPHENYL)PHENYL)PROPANOIC ACID', 'UNII-UW585PBD7S', 'SCHEMBL1222491', 'BDBM16801', 'DTXSID001026007', 'MDK-1191', 'MFCD09970400', 'AKOS016008162', 'CS-1812', 'CS-W000631', 'NCGC00390619-01', 'AS-74254', 'HY-15770', 'SB683698', 'NS00116462', 'A878303', ""N-(2,6-Dichlorobenzoyl)-4-(2',6'-bismethoxyphenyl)phenylalanine"", ""(?S)-?-[(2,6-Dichlorobenzoyl)amino]-2',6'-dimethoxy[1,1'-biphenyl]-4-propanoic acid"", '(2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid', ""(1,1'-BIPHENYL)-4-PROPANOIC ACID, .ALPHA.-((2,6-DICHLOROBENZOYL)AMINO)-2',6'-DIMETHOXY-, (.ALPHA.S)-"", ""(2S)-2-[(2,6-DICHLOROPHENYL)FORMAMIDO]-3-{2',6'-DIMETHOXY-[1,1'-BIPHENYL]-4-YL}PROPANOIC ACID"", ""(alphaS)-alpha-[(2,6-Dichlorobenzoyl)amino]-2',6'-dimethoxy[1,1'-biphenyl]-4-propanoic acid"", '232271-19-1', 'TR-14035', '232271-19-1']"	473.079678	3.689040000000002	both	mcebio	pluskal_mce_1D1_O23_id
UVWFHYIIBHXZCQ-UHFFFAOYSA-N	UVWFHYIIBHXZCQ	CC(C)CCN(CCC(C)C)C(=O)c1cn2c(CCCN3CCCC3)c(-c3ccc(C#N)cc3)nc2cc1	CC(C)CCN(CCC(C)C)C(=O)c1cn2c(CCCN3CCCC3)c(-c3ccc(C#N)cc3)nc2cc1	SCHEMBL4669868	['SCHEMBL4669868', '1064662-40-3', 'SNT-207707', '2-(4-Cyanophenyl)-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)imidazo[1,2-a]pyridine-6-carboxamide;hydrochloride', 'GLXC-27033', 'HY-11029', 'MS-30064', 'CID 131843715', 'CS-0003000', 'SCHEMBL4669868', 'SNT-207707', '1064662-40-3']	513.346761	5.677420000000006	positive	mcebio	pluskal_mce_1D1_O23_id
UFICVEHDQUKCEA-UHFFFAOYSA-N	UFICVEHDQUKCEA	Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1	Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1	MGCD-265	"['MGCD-265', '875337-44-3', 'N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylcarbamothioyl)-2-phenylacetamide', 'N-((3-Fluoro-4-((2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl)oxy)phenyl)carbamothioyl)-2-phenylacetamide', 'n-(3-fluoro-4-(2-(1-methyl-1h-imidazol-4-yl)thieno(3,2-b)pyridin-7-yloxy)phenylcarbamothioyl)-2-phenylacetamide', 'CHEMBL254760', '93M6577H9D', 'Benzeneacetamide, N-(((3-fluoro-4-((2-(1-methyl-1H-imidazol-4-yl)thieno(3,2-b)pyridin-7-yl)oxy)phenyl)amino)thioxomethyl)-', 'N-[(3-Fluoro-4-{[2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)carbamothioyl]-2-phenylacetamide', 'UNII-93M6577H9D', 'MLS006010962', 'SCHEMBL3576588', 'BDBM24498', 'CHEBI:91393', 'DTXSID60647874', 'EX-A051', 'BCPP000164', 'HMS3295E15', 'HMS3654P17', 'AMY24155', 'BCP02390', 'MFCD17779287', 'NSC800790', 's1361', 'AKOS015904513', 'BCP9000924', 'CCG-269835', 'CS-0188', 'NSC-800790', 'NCGC00346510-01', 'NCGC00346510-04', 'AC-32063', 'AS-75067', 'HY-10991', 'N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide', 'SMR004702766', 'FT-0746707', 'SW219463-1', 'thieno[3,2-b]pyridine-based inhibitor, 10a', 'J-523005', 'BRD-K56277358-001-01-8', 'Q27077814', '1-(3-fluoro-4-{[2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-3-(2-phenylacetyl)thiourea', '3-(3-fluoro-4-{[2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea', ""N-(3-Fluoro-4-{[2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-N'-(phenylacetyl)thiourea"", 'N-[[[3-Fluoro-4-[[2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy]phenyl]amino]thioxomethyl]benzeneacetamide', 'MGCD-265 analog', 'MGCD-265', 'MGCD-265 analog', '875337-44-3']"	517.104245	3.5153200000000018	both	mcebio	pluskal_mce_1D1_O23_id
GBEUKTWTUSPHEE-JWJWXJQQSA-N	GBEUKTWTUSPHEE	CN1C(=O)C(F)=CC2(C)C3CCC4(C)C(C(=O)NCc5nc6c(cccn6)[nH]5)CCC4C3CCC12	CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6c(cccn6)[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12	MK-0773	['MK-0773', '606101-58-0', 'PF-05314882', 'MK 0773', 'CHEMBL3221237', '5730VNW22X', '(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide', '(4aS,4bS,6aS,7S,9aS,9bS,11aR)-N-((3H-imidazo[4,5-b]pyridin-2-yl)methyl)-3-fluoro-1,4a,6a-trimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide', 'UNII-5730VNW22X', 'PF 05314882', 'SCHEMBL4169171', 'DTXSID701025274', 'BDBM50594915', 'AKOS040742149', 'AT25534', 'CS-1508', 'HY-11027', 'MS-28922', 'N-(3H-Imidazo(4,5-b)pyridin-2-ylmethyl)-2-fluoro-4-methyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide', 'A913713', 'Q27261459', 'N-(3H-IMIDAZO(4,5-B)PYRIDIN-2-YLMETHYL)-2-FLUORO-4-METHYL-3-OXO-4-AZA-5.ALPHA.-ANDROST-1-ENE-17.BETA.-CARBOXAMIDE', 'MK-0773', 'MK-0773', '606101-58-0']	479.269654	3.6437700000000017	both	mcebio	pluskal_mce_1D1_O23_id
FBLPQCAQRNSVHB-UHFFFAOYSA-N	FBLPQCAQRNSVHB	CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1	CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1	PF-4708671	['PF-4708671', '1255517-76-0', '2-((4-(5-Ethylpyrimidin-4-yl)piperazin-1-yl)methyl)-5-(trifluoromethyl)-1H-benzo[d]imidazole', 'PF 4708671', 'PF4708671', 'PF-04708671', '2-{[4-(5-Ethylpyrimidin-4-Yl)piperazin-1-Yl]methyl}-5-(Trifluoromethyl)-1h-Benzimidazole', 'CHEMBL2134202', 'MFCD18086922', '2-[[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)-1H-benzimidazole', '2-((4-(5-Ethylpyrimidin-4-yl)piperazin-1-yl)methyl)-6-(trifluoromethyl)-1H-benzo[d]imidazole', '2-[[4-(5-Ethylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1H-benzo[d]imidazole', 'FBLPQCAQRNSVHB-UHFFFAOYSA-N', 'C19H21F3N6', '2-{[4-(5-ETHYLPYRIMIDIN-4-YL)PIPERAZIN-1-YL]METHYL}-5-(TRIFLUOROMETHYL)-1H-1,3-BENZODIAZOLE', '5FI', 'MLS006011193', 'GTPL8036', 'SCHEMBL17714406', 'SCHEMBL23964170', 'DTXSID10680074', 'EX-A248', 'HMS3263P20', 'HMS3651E14', 'HMS3673K17', 'BCP07961', 'Tox21_501279', 'BDBM50543601', 's2163', 'AKOS024457939', 'AKOS025405226', 'CCG-222583', 'CS-1739', 'NCGC00261964-01', 'NCGC00263134-01', 'NCGC00263134-08', 'AC-33113', 'AS-16311', 'DA-46660', 'HY-15773', 'SMR004702962', 'SW220233-1', 'PF 04708671', 'PF-4708671, >=98% (HPLC)', 'J-005240', 'Q27088333', 'FT-0673656', 'EC-000.2522', 'PF-4708671', 'PF-4708671', '1255517-76-0']	390.177979	2.2831400000000004	both	mcebio	pluskal_mce_1D1_O23_id
CNTMOLDWXSVYKD-PSRNMDMQSA-N	CNTMOLDWXSVYKD	CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	Taltobulin	['Taltobulin', '228266-40-8', 'HTI-286', 'HTI 286', 'SPA 110', 'CHEMBL182319', 'J6D6912BXS', '(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid', 'SPA-110', '(S,E)-2,5-dimethyl-4-((S)-N,3,3-trimethyl-2-((S)-3-methyl-2-(methylamino)-3-phenylbutanamido)butanamido)hex-2-enoic acid', 'UNII-J6D6912BXS', 'HTI-286;SPA-110', '(4S)-4-(((2S)-3,3-Dimethyl-2-(((2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl)amino)butanoyl)methylamino)-2,5-dimethylhex-2-enoic acid', '(4S)-4-[[(2S)-3,3-Dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]methylamino]-2,5-dimethylhex-2-enoic acid', 'PHENYLHEMIASTERLIN', 'TALTOBULIN [INN]', 'Taltobulin (USAN/INN)', 'Taltobulin [USAN:INN]', 'TALTOBULIN [USAN]', 'SCHEMBL57122', 'SCHEMBL4378011', 'DTXSID2041040', 'CNTMOLDWXSVYKD-PSRNMDMQSA-N', 'BDBM50150589', 'CS-3299', 'NCGC00386600-02', 'HY-15584', 'MS-28787', 'D06001', 'E98768', 'A911116', 'Q27281267', '(E)-(S)-4-{[(S)-3,3-Dimethyl-2-((S)-3-methyl-2-methylamino-3-phenyl-butyrylamino)-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid', '(S)-2,5-dimethyl-4-((S)-N,3,3-trimethyl-2-((S)-3-methyl-2-(methylamino)-3-phenylbutanamido)butanamido)hex-2-enoic acid', '(S,E)-4-(((S)-3,3-dimethyl-1-((S)-3-methyl-2-(methylamino)-3-phenylbutanamido)-1-oxobutan-2-yl)(methyl)amino)-2,5-dimethylhex-2-enoic acid', '4-{[3,3-Dimethyl-2-(3-methyl-2-methylamino-3-phenyl-butyrylamino)-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid', 'L-Valinamide, N,beta,beta-trimethyl-L-phenylalanine-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl)-N,3-dimethyl-', 'L-Valinamide, N,beta,beta-trimethyl-L-phenylalanyl-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl)-N,3-dimethyl-', 'L-VALINAMIDE,N,.BETA.,.BETA.-TRIMETHYL-L-PHENYLALANINE-N-((1S,2E)-3-CARBOXY-1-(1-METHYLETHYL)-2-BUTENYL)-N,3-DIMETHYL', 'N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide', 'N,beta,beta-trimethyl-L-phenylalanyl-N1-[(1S,2E)-3-carboxy-1-isopropylbut-2-enyl]-N1,3-dimethyl-L-valinamide', 'HTI-286;SPA-110;HTI286;SPA110;HTI 286;SPA 110', '228266-41-9', 'Taltobulin (trifluoroacetate)', 'Taltobulin trifluoroacetate', 'HTI-286 trifluoroacetate', 'SPA-110 trifluoroacetate', 'HY-15584A', 'CS-3787', 'A925487', 'HTI-286 trifluoroacetate;SPA-110 trifluoroacetate', '(2E,4S)-2,5-dimethyl-4-[(2S)-N,3,3-trimethyl-2-[(2S)-3-methyl-2-(methylamino)-3-phenylbutanamido]butanamido]hex-2-enoic acid; trifluoroacetic acid', '(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid', 'HTI-286 trifluoroacetate; SPA-110 trifluoroacetate', 'Taltobulin', 'Taltobulin (trifluoroacetate)', '228266-41-9']	473.325357	3.542290000000003	both	mcebio	pluskal_mce_1D1_O24_id
KFEPVFJQVOMODD-IFRROFPPSA-N	KFEPVFJQVOMODD	Cc1c(Br)cc(NCC(=O)NN=Cc2c(O)ccc([N+](=O)[O-])c2)cc1Br	Cc1c(Br)cc(NCC(=O)N/N=C/c2c(O)ccc([N+](=O)[O-])c2)cc1Br	L67	"['L67', '325970-71-6', 'Glycine, N-(3,5-dibroMo-4-Methylphenyl)-, 2-[(2-hydroxy-5-nitrophenyl)Methylene]hydrazide', 'CHEMBL4461698', '2-(3,5-dibromo-4-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide', ""2-(3,5-dibromo-4-methylanilino)-N'-(2-hydroxy-5-nitrobenzylidene)acetohydrazide"", 'SCHEMBL19298155', 'BDBM50509109', 'AKOS030526779', 'CS-5279', 'L67, >=98% (HPLC)', 'AC-35360', 'HY-15586', 'MS-29030', 'A913084', 'AN-584/40080387', ""2-(3,5-dibromo-4-methylphenylamino)-N'-(2-hydroxy-5-nitrobenzylidene)acetohydrazide"", 'E-2-((3,5-dibromo-4-methylphenyl)amino)-N inverted exclamation mark -(2-hydroxy-5-nitrobenzylidene)acetohydrazide', 'DNA Ligase Inhibitor', 'L67', 'L67', '325970-71-6']"	483.938179	2.3629700000000007	negative	mcebio	pluskal_mce_1D1_O24_id
BLQYVHBZHAISJM-CMDGGOBGSA-N	BLQYVHBZHAISJM	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1	ENMD-2076	['ENMD-2076', '934353-76-1', 'ENMD 2076', '(E)-N-(5-Methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-styrylpyrimidin-4-amine', '6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine', 'ENMD2076', 'CHEMBL482968', 'J6U9WP10T7', 'ENMD-981693', '934353-76-1 (free base)', 'Enmd-2076 free base', '934353-77-2', '4-Pyrimidinamine, 6-(4-methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-((1E)-2-phenylethenyl)-', '6-(4-METHYL-1-PIPERAZINYL)-N-(5-METHYL-1H-PYRAZOL-3-YL)-2-[(1E)-2-PHENYLETHENYL]-4-PYRIMIDINAMINE', '(E)-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-styrylpyrimidin-4-amine.', '6-(4-Methyl-1-piperazinyl)-N-(5-methyl-1H-pyr azol-3-yl)-2-[(1z)-2-phenylethenyl]-4-pyrimidinamine', '4-Pyrimidinamine, 6-(4-methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(1Z)-2-phenylethenyl]-', 'UNII-J6U9WP10T7', 'ENND-2076', 'MLS006011042', 'SCHEMBL596481', 'GTPL7885', 'SCHEMBL10122872', 'SCHEMBL15668060', 'DTXSID60239430', 'EX-A235', 'BCP06358', 'BDBM50277584', 'HY-10987A', 'MFCD16619371', 'NSC800094', 's1181', 'AKOS030527014', 'CCG-264851', 'CS-0836', 'NSC-800094', 'NCGC00263178-09', 'AC-32957', 'MS-26083', 'SMR004702835', 'SW219567-1', 'J-518031', 'BRD-K68488863-001-01-5', 'Q27077188', 'N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-styrylpyrimidin-4-amine', '6-(4-Methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]-4-pyrimidinamine', 'J3A', '1291074-87-7', 'MFCD18074523', 'J3.608.466I', 'ENMD-2076 (Tartrate)', 'ENMD-2076 Tartrate', 'ENMD-2076 L-(+)-Tartaric acid', '(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine', 'SCHEMBL23535026', 'DTXSID90735339', 'ENMD 2076;ENMD2076', 'CS-0210', 'AS-76232', 'HY-10987', '(2S,3S)-2,3-Dihydroxybutanedioic acid--6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine (1/1)', 'ENMD-2076', 'ENMD-2076 (Tartrate)', '1291074-87-7']	375.217144	1.86796	both	mcebio	pluskal_mce_1D1_O24_id
URXZXNYJPAJJOQ-FPLPWBNLSA-N	URXZXNYJPAJJOQ	CCCCCCC=CCCCCCCCCCCCC(=O)O	CCCCCC/C=C\CCCCCCCCCCCC(=O)O	paullinic acid	['paullinic acid', 'cis-13-eicosenoic acid', '17735-94-3', '13Z-eicosenoic acid', '13-Eicosenoic acid, (13Z)-', '(Z)-icos-13-enoic acid', '13-Eicosenoic acid', 'icos-13-enoic acid', 'C20:1n-7', 'CCL3CM45AT', '(Z)-13-Eicosenoic acid', '(Z)-eicos-13-enoic acid', '(13Z)-13-Eicosenoic acid', '(Z)-13-Icosenoic acid', 'UNII-CCL3CM45AT', '(13Z)-icos-13-enoic acid', '(13Z)-eicos-13-enoic acid', 'SCHEMBL2733334', 'DTXSID80402624', 'CHEBI:134479', 'URXZXNYJPAJJOQ-FPLPWBNLSA-N', 'LMFA01030367', 'AKOS027321185', 'MS-24525', 'HY-113094', 'CS-0059553', 'NS00076556', 'C21946', 'F82238', 'cis-13-Eicosenoic acid, ~99% (capillary GC)', 'J-011272', 'Q2707986', 'paullinic acid', 'Paullinic acid', '17735-94-3']	310.28718	6.888700000000007	missing	mcebio	pluskal_mce_1D1_O24_id
ZMNWFTYYYCSSTF-UHFFFAOYSA-N	ZMNWFTYYYCSSTF	COc1c(NC(=O)c2cc3ccccc3n2C)ccc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)c1	COc1c(NC(=O)c2cc3ccccc3n2C)ccc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)c1	A-770041	['A-770041', '869748-10-7', 'CHEMBL197603', 'U9855G2ZPR', '1H-Indole-2-carboxamide, N-(4-(1-(trans-4-(4-acetyl-1-piperazinyl)cyclohexyl)-4-amino-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-', 'A 770041', 'KIN001-111', 'N-(4-{1-[4-(4-Acetylpiperazin-1-Yl)-Trans-Cyclohexyl]-4-Amino-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-2-Methoxyphenyl)-1-Methyl-1h-Indole-2-Carboxamide', 'N-[4-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide', '(Z)-N-(4-(1-((1r,4r)-4-(4-acetylpiperazin-1-yl)cyclohexyl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carbimidic acid', 'N-(4-(1-(4-(4-acetylpiperazin-1-yl)cyclohexyl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide', 'UNII-U9855G2ZPR', 'N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)CYCLOHEXYL]-4-AMINOPYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYLINDOLE-2-CARBOXAMIDE', 'Kinome_3267', '2c0o', 'MLS006010241', 'CHEMBL1970879', 'SCHEMBL15705796', 'CHEBI:91457', 'BCP30674', 'BDBM50175196', 'AKOS030526954', 'CS-0057', 'NCGC00346955-01', 'NCGC00386613-01', 'HY-11011', 'L2G', 'MS-30790', 'SMR004701317', 'E99003', 'A 770041; A770041', 'Q27163299', 'Q27290948', '1140478-96-1', 'N-(4-{1-[trans-4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide', 'N-[4-[1-[4-(4-acetyl-1-piperazinyl)cyclohexyl]-4-amino-3-pyrazolo[3,4-d]pyrimidinyl]-2-methoxyphenyl]-1-methyl-2-indolecarboxamide', 'A-770041', 'A-770041', '869748-10-7']	621.317586	1.9607000000000017	both	mcebio	pluskal_mce_1D1_O24_id
XNYZHCFCZNMTFY-UHFFFAOYSA-N	XNYZHCFCZNMTFY	N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1	N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1	DIMINAZENE	"['DIMINAZENE', '536-71-0', 'berenil', ""4,4'-(Diazoamino)benzamidine"", 'Diminazenum', 'Diminazeno', 'Azidin', 'DIMINAZEN', ""4,4'-(1-Triazene-1,3-diyl)bis-benzenecarboximidamide"", 'Diminazene [INN]', ""4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide"", '4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide', 'CHEBI:81724', 'Diminazene [WHO-DD]', ""Benzenecarboximidamide, 4,4'-(1-triazene-1,3-diyl)bis-"", 'Y5G36EEA5Z', 'Beronal', 'Bevenil', 'DIMINAZENE DIHYDROCHLORIDE', 'Diminazine', '1443105-71-2', ""4,4'-(1-Triazene-1,3-diyl)bis[benzenecarboximidamide]"", 'Pirocide', '4-(2-(4-Carbamimidoylphenyl)iminohydrazinyl)benzenecarboximidamide', 'Diminazene [INN:BAN]', 'Diminazenum [INN-Latin]', 'Diminazeno [INN-Spanish]', 'BRN', 'NSC114835', 'EINECS 208-644-6', 'UNII-Y5G36EEA5Z', 'diminazene-aceturate', 'Berenil (aceturate 2:1)', 'Diminazene [INN:WHO-DD]', 'CHEMBL35241', 'SCHEMBL120719', ""4,4'-(1-Triazene-1,3-diyl)bisbenzenecarboximidamide"", 'DTXSID7043792', 'GTPL10307', 'GLXC-25308', 'BCP13959', 'BDBM50000999', 'RB8007', 'AKOS015895569', 'DB03608', 'AC-22588', 'AS-75445', 'CS-0453371', 'FT-0655564', 'NS00011721', 'C18388', 'AB01563384_01', 'AB01563384_02', 'A829723', 'Q410958', ""4,4'-triaz-1-ene-1,3-diyldibenzenecarboximidamide"", '4-[(2E)-2-(4-carbamimidoylphenyl)iminohydrazino]benzamidine', ""DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE"", '4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide', ""4-[2-(4-carbamimidoylphenyl)iminohydrazino]benzamidine;4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide"", '908-54-3', 'Diminazene (aceturate)', 'Diminazene aceturate', 'Diminazene diaceturate', 'Diminazene (diaceturate)', 'CHEBI:82615', '1,3-Bis(p-amidinophenyl)triazene bis(N-acetylglycinate)', 'JI8SAD85NO', 'Diminazene aceturate 100 microg/mL in Acetonitrile:Water', 'Di-(4-amidinophenyl)-triazine-(N-1,3)-diaceturate', '2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide', '4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzene-carboximidamide Diaceturate', 'NSC-114835', 'CHEMBL380216', 'DTXSID4022945', 'SCHEMBL11311441', 'DIMINAZENE ACETURATE [MI]', 'diminazene bis(N-acetylglycinate)', 'HMS3264M22', 'HMS3652K14', 'DIMINAZENE ACETURATE [MART.]', 'MFCD00058386', 's4104', 'AKOS025310610', 'AKOS030243015', 'CCG-213828', 'Diminazene aceturate, analytical standard', 'AS-14290', 'HY-12404', 'CS-0011255', 'FT-0624974', 'SW219273-1', 'A916389', 'W-100324', 'Q27156132', 'Diminazene Aceturate is known as an anti-protozoal diamidine.', ""4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide bis(acetylglycinate)"", ""(E)-4,4'-(triaz-1-ene-1,3-diyl)dibenzimidamide bis(2-acetamidoacetate)"", ""4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide bis(2-acetamidoacetate)"", '(E)-4,4-(TRIAZ-1-ENE-1,3-DIYL)DIBENZIMIDAMIDE BIS(ACETYLGLYCINATE) HYDRATE', '(triaz-1-ene-1,3-diyldi-4,1-phenylene)bis(iminomethanaminium) bis(acetamidoacetate)', ""4,4'-(1-Triazene-1,3-diyl)bis[benzenecarboximidamide] bis(N-acetylglycinate)"", 'N-acetylglycine - 4-[(1E)-3-{4-[amino(imino)methyl]phenyl}triaz-1-en-1-yl]benzenecarboximidamide (2:1)', 'DIMINAZENE', 'Diminazene (aceturate)', '908-54-3']"	281.138893	1.4949	negative	mcebio	pluskal_mce_1D1_O24_id
HWODCHXORCTEGU-UHFFFAOYSA-N	HWODCHXORCTEGU	CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O	CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O	142557-61-7	['142557-61-7', 'a-484954', '7-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxamide', 'A 484954', '7-Amino-1-cyclopropyl-3-ethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide', '7-AMino-1-cyclopropyl-3-ethyl-1,2,3,4-tetrahydro-2,4-dioxopyrido[2,3-d]pyriMidine-6-carboxaMide', 'CHEMBL1977874', '7-amino-1-cyclopropyl-3-ethyl-1,2,3,4-tetrahydro-2,4-dioxo-pyrido[2,3-d]pyrimidine-6-carboxamide', 'EKI', 'Kinome_3822', 'DTXSID70566729', 'BCP28798', 'EX-A2445', 'BDBM50053584', 'AKOS024458184', 'SB12876', 'NCGC00370744-02', 'NCGC00370744-05', 'AC-36074', 'AS-16675', 'DB-296711', 'HY-110096', 'CS-0032949', 'A-484954;A484954', 'eEF2K Inhibitor, A-484954 - CAS 142557-61-7', '7-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxamide', 'FT-0661699', '142557-61-7', 'A-484954', '142557-61-7']	289.117489	0.53014	positive	mcebio	pluskal_mce_1D1_O24_id
DYVFBWXIOCLHPP-UHFFFAOYSA-N	DYVFBWXIOCLHPP	N#Cc1c(N)nc(-c2c(O)cccc2OCC2CC2)cc1C1CCNCC1	N#Cc1c(N)nc(-c2c(O)cccc2OCC2CC2)cc1C1CCNCC1	ACHP	"['ACHP', '406208-42-2', 'CHEMBL368427', 'Bayer IKKb inhibitor', '2-amino-6-[2-(cyclopropylmethoxy)-6-oxo-1-cyclohexa-2,4-dienylidene]-4-(4-piperidinyl)-1H-pyridine-3-carbonitrile', 'CID 22258733', '2-amino-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-4-piperidin-4-ylpyridine-3-carbonitrile', '(6E)-2-amino-6-[2-(cyclopropylmethoxy)-6-oxocyclohexa-2,4-dien-1-ylidene]-4-piperidin-4-yl-1H-pyridine-3-carbonitrile', '1844858-31-6', 'SCHEMBL1726425', 'SCHEMBL17378616', 'CHEBI:91445', 'DYVFBWXIOCLHPP-UHFFFAOYSA-N', 'DTXSID401025613', 'HMS3229F17', 'BDBM50149825', 'AKOS024458216', 'NCGC00347280-01', 'NCGC00347280-04', 'HY-107592', 'CS-0028925', 'BRD-K79018442-001-03-3', 'BRD-K79018442-001-04-1', 'Q27163292', '2-Amino-6-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-4-(piperidin-4-yl)nicotinonitrile', '2-amino-6-[2-(cyclopropylmethoxy)-6-hydroxy-phenyl]-4-(4-piperidyl)pyridine-3-carbonitrile', '2-amino-6-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-4-(4-piperidinyl)-3-pyridine-carbonitrile', ""2-Amino-6-(2-cyclopropylmethoxy-6-hydroxy-phenyl)-1'''',2'''',3'''',4'''',5'''',6''''-hexahydro-[4,4'''']bipyridinyl-3-carbonitrile"", '2-Amino-6-[2-(cyclopropylmethoxy)-6-oxo-2,4-cyclohexadien-1-ylidene]-1,6-dihydro-4-(4-piperidinyl)-3-pyridinecarbonitrile', '3-Pyridinecarbonitrile, 2-amino-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-4-(4-piperidinyl)-', '2-amino-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-4-(4-piperidinyl)nicotinonitrile', '2-Amino-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-4-(4-piperidinyl)-3-pyridinecarbonitrile', '406209-26-5', 'ACHP (Hydrochloride)', 'IKK-2 Inhibitor VIII', 'ACHP Hydrochloride', '2-Amino-6-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-4-(piperidin-4-yl)nicotinonitrile hydrochloride', '2-amino-6-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-4-piperidin-4-ylpyridine-3-carbonitrile;hydrochloride', 'Bayer IKK-beta inhibitor', 'DTXSID60735341', 'GLXC-26054', 'BCP21394', 'AKOS016012127', 'CS-0283', '(6E)-2-amino-6-[2-(cyclopropylmethoxy)-6-oxocyclohexa-2,4-dien-1-ylidene]-4-piperidin-4-yl-1H-pyridine-3-carbonitrile hydrochloride', 'HY-13060', 'MS-26823', 'F83510', 'A923715', '(6E)-2-Amino-6-[2-(cyclopropylmethoxy)-6-oxocyclohexa-2,4-dien-1-ylidene]-4-(piperidin-4-yl)-1,6-dihydropyridine-3-carbonitrile--hydrogen chloride (1/1)', 'ACHP', 'ACHP (Hydrochloride)', '406209-26-5']"	364.189926	1.3690099999999994	positive	mcebio	pluskal_mce_1D1_O24_id
LHIUZPIDLZYPRL-UHFFFAOYSA-N	LHIUZPIDLZYPRL	CC(C)c1c2cc(-c3nc(NC4CCC(NC5CCOCC5)CC4)ncc3)ccc2nn1C	CC(C)c1c2cc(-c3nc(NC4CCC(NC5CCOCC5)CC4)ncc3)ccc2nn1C	LY2857785	['LY2857785', '1619903-54-6', 'CHEMBL3940387', '4-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine', 'trans-N1-(4-(3-Isopropyl-2-methyl-2H-indazol-5-yl)pyrimidin-2-yl)-N4-(tetrahydro-2H-pyran-4-yl)cyclohexane-1,4-diamine', 'SCHEMBL24977557', 'SCHEMBL25994330', 'BCP24053', 'EX-A1714', 'BDBM50193097', 's7511', 'AKOS030526612', 'CCG-269222', 'CS-3336', 'SB18859', 'NCGC00390634-01', 'AC-35707', 'BS-15873', 'HY-12293', 'LY-2857785', 'LY-2857785;LY 2857785', '(1R,4R)-N1-[4-(3-ISOPROPYL-2-METHYLINDAZOL-5-YL)PYRIMIDIN-2-YL]-N4-(OXAN-4-YL)CYCLOHEXANE-1,4-DIAMINE', '1619903-55-7', 'N1-[4-(3-isopropyl-2-methylindazol-5-yl)pyrimidin-2-yl]-N4-(oxan-4-yl)cyclohexane-1,4-diamine', 'LY 2857785;LY-2857785', 'LY2857785', 'LY2857785', '1619903-54-6']	448.29506	3.401640000000002	positive	mcebio	pluskal_mce_1D1_O24_id
SRUISGSHWFJION-UHFFFAOYSA-N	SRUISGSHWFJION	Cc1nc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)ccc1	Cc1nc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)ccc1	113558-89-7	"['113558-89-7', 'E-4031', 'E 4031', 'N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide', '2-Methyl-6-(2-(4-(4-methylsulfonylamino)benzoylpiperidin-1-yl)ethyl)pyridine', 'E4031', '1L1K8X5DF9', 'CHEMBL327980', 'N-[4-[[1-[2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinyl]carbonyl]phenyl]methanesulfonamide dihydrochloride', 'CHEBI:34732', 'Methanesulfonamide, N-(4-((1-(2-(6-methyl-2-pyridinyl)ethyl)-4-piperidinyl)carbonyl)phenyl)-', 'N-(4-((1-(2-(6-Methyl-2-pyridinyl)ethyl)-4-piperidinyl)carbonyl)phenyl)methanesulfonamide', 'N-(4-(1-(2-(6-methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide', 'Tocris-1808', 'UNII-1L1K8X5DF9', 'BSPBio_001313', 'KBioGR_000033', 'KBioSS_000033', 'GTPL2605', 'SCHEMBL2168557', 'KBio2_000033', 'KBio2_002601', 'KBio2_005169', 'KBio3_000065', 'KBio3_000066', 'DTXSID00150458', 'Bio1_000373', 'Bio1_000862', 'Bio1_001351', 'Bio2_000033', 'Bio2_000513', 'HMS1791B15', 'HMS1989B15', 'HMS3402B15', 'BDBM50117930', 'IDI1_033783', 'NCGC00025301-01', 'NCGC00025301-02', 'NCGC00025301-03', 'NCGC00025301-04', 'Q5321366', 'BRD-K41713976-001-02-0', 'BRD-K41713976-300-01-8', '(4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine-4-carbonyl}-phenyl)-methanesulfonamide', '1-(2-(6-methylpyridin-2-yl)ethyl)-4-(4-(methylsulfonamido)benzoyl)piperidinium', '1-[2-(6-methyl-2-pyridyl)ethyl]-4-(4-methylsulfonyl-aminobenzoyl)piperidine', 'N-[4-[1-[2-(6-methyl-2-pyridyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide', 'N-(2-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine-4-carbonyl}-phenyl)-methanesulfonamide', 'N-(4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine-4-carbonyl}-phenyl)-methanesulfonamide', 'N-(4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine-4-carbonyl}-phenyl)-methanesulfonamide (E-4031)', 'N-[4-[[1-[2-(6-METHYL-2-PYRIDINYL)ETHYL]-4-PIPERIDINYL]CARBONYL]PHENYL]METHANESULFONAMIDE DIHYDROCHL', '113559-13-0', 'E-4031 dihydrochloride', '1-(2-(6-Methyl-2-pyridyl)ethyl)-4-(4-methylsulfonylaminobenzoyl)piperidine dihydrochloride', 'E-4031 Free', '814AT2BQO7', 'CHEMBL536480', 'N-(4-(1-(2-(6-Methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide dihydrochloride', 'N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride', 'Methanesulfonamide, N-(4-((1-(2-(6-methyl-2-pyridinyl)ethyl)-4-piperidinyl)carbonyl)phenyl)-,dihydrochloride', 'Methanesulfonamide, N-[4-[[1-[2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinyl]carbonyl]phenyl]-, hydrochloride (1:2)', 'N-[4-[[1-[2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinyl]carbonyl]phenyl]methanesulfonamidedihydrochloride', 'N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide dihydrochloride', '1-[2-(6-Methyl-2-pyridyl)ethyl]-4-(4-methylsulfonylaminobenzoyl)piperidine dihydrochloride', 'METHANESULFONAMIDE, N-(4-((1-(2-(6-METHYL-2-PYRIDINYL)ETHYL)-4-PIPERIDINYL)CARBONYL)PHENYL)-, HYDROCHLORIDE (1:2)', 'N-(4-{1-[2-(6-METHYLPYRIDIN-2-YL)ETHYL]PIPERIDINE-4-CARBONYL}PHENYL)METHANESULFONAMIDE DIHYDROCHLORIDE', 'UNII-814AT2BQO7', 'C21H27N3O3S.2HCl', 'SCHEMBL9444378', 'DTXSID30150461', 'E-4031 2HCl', 'BCP07766', 'EX-A4539', 'HB1080', 'MFCD01754739', 's6627', 'AKOS015966715', 'CS-3721', 'AS-53722', 'HY-15551', 'bis(((Z)-4-Oxopent-2-en-2-yl)oxy)zinc', 'E-4031, >=98% (HPLC), solid', 'P16946', 'SR-01000597979', 'SR-01000597979-1', ""4'-[[1-[2-(6-methyl-2-pyridyl)ethyl]-4-piperidinyl]carbonyl]-methanesulfonanilide"", 'N-(4-(1-(2-(6-Methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide 2HCl (e-4031)', 'n-(4-(1-(2-(6-methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide 2hcl; e-4031', 'N-[4-[1-[2-(6-methyl-2-pyridyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide dihydrochloride', 'N-[4-[1-[2-(6-Methyl-2-pyridinyl)ethyl]-4-piperidinylcarbonyl]phenyl]methanesulfonamide', '113558-89-7', 'E-4031', '113559-13-0']"	401.177313	2.3541800000000004	both	mcebio	pluskal_mce_1D1_O24_id
PTLDLBSWTKNYCY-VMPITWQZSA-N	PTLDLBSWTKNYCY	CN(C)c1ccc(C=CC(=O)c2ccc(Br)s2)cc1	CN(C)c1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1	948841-07-4	['948841-07-4', 'TB5', '(2E)-1-(5-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]-2-propen-1-one', '(2E)-1-(5-BROMOTHIOPHEN-2-YL)-3-[4-(DIMETHYLAMINO)PHENYL]PROP-2-EN-1-ONE', '(E)-1-(5-bromothiophen-2-yl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one', '(E)-1-(5-Bromothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one', 'EX-A1231', 'YMB84107', 'AKOS032945039', 'TB5, >=98% (HPLC)', 'CS-6169', 'MS-25087', 'HY-100975', 'S6602', 'F85500', '1-(5-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]-2-propene-1-one', '948841-07-4', 'TB5', '948841-07-4']	334.997947	3.9826700000000033	positive	mcebio	pluskal_mce_1D1_P1_id
APSUXPSYBJVPPS-YAUKWVCOSA-N	APSUXPSYBJVPPS	Oc1c2OC3c4c(CC5(O)C6Cc(c2C35CCN6CC2CC2)cc1)c1c([nH]4)C2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)C3(O)C1	Oc1c2O[C@H]3c4c(C[C@@]5(O)[C@H]6Cc(c2[C@@]35CCN6CC2CC2)cc1)c1c([nH]4)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1	Norbinaltorphimine	"['Norbinaltorphimine', 'nor-Binaltorphimine', 'Nor-bni', '105618-26-6', 'NorBNI', '36OOQ86QM1', 'CHEBI:81529', '(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol', 'C18130', ""4,8:11,15-Dimethano-20H-bisbenzofuro(2,3-a:3',2'-i)dipyrido(4,3-b:3',4'-h)carbazole-1,8a,10a,18-tetrol, 7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,19a,20b-dodecahydro-, (4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-"", 'UNII-36OOQ86QM1', 'Nor-Binaltorphamine', '(-)-norbinaltorphimine', 'NOR-BNI (HCI)2', 'Lopac0_000806', 'CHEMBL573214', 'GTPL1642', 'N-DEMETHYLBINALTORPHIMINE', 'N-DEMETHYLBINALTRORPHIMINE', 'SCHEMBL12013206', 'BDBM82551', 'DTXSID90897163', 'PDSP2_001420', 'CCG-204890', 'SDCCGSBI-0050783.P002', '14aS,19aR,20bR)- (9CI)', 'NCGC00024547-02', 'NCGC00024547-03', 'NCGC00024547-04', 'NCGC00024547-06', ""4,8:11,15-Dimethano-20H-bisbenzofuro(2,3-a:3',2'-i)dipyrido(4,3-b:3',4'-h)carbazole-1,8a,10a,18-tetrol, 7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,19a,20b-dodecahydro-20-methyl-, (8R-(4bR*,8alpha,8abeta,10aalpha,11beta,14aR*,19aalpha,20bbeta))-"", 'BP-20300', 'HY-117040', 'CS-0063559', 'NS00075557', 'ta,10aalpha,11beta,14aS*,19aalpha,20bbeta)]-', 'Q27087998', '11,12,13,14,19a,20b-dodecahydro-, (4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-', ""4,8:11,15-Dimethano-20H-bisbenzofuro(2,3-a:3',2'-i)dipyrido(4,3-b:3',4'-h)carbazole-1,8a,10a,18-tetrol,7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,19a,20b-dodecahydro-20-methyl-, (8R-(4bR*,8a"", ""4,8:11,15-Dimethano-20H-bisbenzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol, 7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,19a,20b-dodecahydro-, (4bS,8R,8aS,10aS,11R,"", ""4,8:11,15-Dimethano-20H-bisbenzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol, 7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,19a,20b-dodecahydro-, [8R-(4bS*,8alpha,8abe"", ""lpha,8abeta,10aalpha,11beta,14aR*,19aalpha,20bbeta))- 4,8:11,15-dimethano-20H-bisbenzofuro[2,3-a:3',2'-i]dipyrido[3,4-h:4',3'-b]carbazole-1,8a,10a,18-tetrol, 7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,"", ""17,17'-Bis(cyclopropylmethyl)-6,6',7,7'-tetradehydro-4,5alpha:4',5'alpha-diepoxy-6,6'-imino-7,7'-bi(morphinan)-3,3',14,14'-tetrol"", '113158-34-2', 'Norbinaltorphimine dihydrochloride', 'nor-Binaltorphimine dihydrochloride', 'nor-BNI dihydrochloride', 'Y8WNP37PIV', 'NorbinaltorphimineDihydrochlorideSalt', 'N-Demethylbinaltorphimine dihydrochloride', '(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol;dihydrochloride', 'UNII-Y8WNP37PIV', 'EU-0100806', 'nor-Binaltorphimine dihydrochloride;nor-BNI dihydrochloride', 'CHEMBL2374078', 'DTXSID501018083', 'Tox21_500806', 'AKOS024457633', 'LP00806', 'NCGC00094139-01', 'NCGC00261491-01', 'MS-31275', 'nor-Binaltorphimine dihydrochloride, solid', 'HY-100903', 'CS-0020573', 'N 1771', 'SR-01000075482', 'SR-01000597959', 'J-001459', 'SR-01000075482-1', 'SR-01000597959-1', ""17,17'-(Dicyclopropylmethyl)-6,6',7,7'-6,6'-imino- 7,7'-binorphinan-3,4',14,14'-tetrol dihydrochloride"", ""4,8:11,15-Dimethano-20H-bisbenzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol, 7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,19a,20b-dodecahydro-, (4bS,8R,8aS,10aS,11R, 14aS,19aR,20bR)-, hydrochloride (1:2)"", ""4,8:11,15-Dimethano-20H-bisbenzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol,7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,19a,20b-dodecahydro-,(4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-"", 'nor-Binaltorphimine dihydrochloride; nor-BNI dihydrochloride', 'Norbinaltorphimine', 'Norbinaltorphimine dihydrochloride', '113158-34-2']"	661.315186	1.5367800000000005	both	mcebio	pluskal_mce_1D1_P1_id
BKWJAKQVGHWELA-UHFFFAOYSA-N	BKWJAKQVGHWELA	C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1	C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1	MK-1775	['MK-1775', '955365-80-7', 'Adavosertib', 'MK1775', 'MK 1775', 'AZD1775', 'AZD-1775', 'AZD 1775', '2-allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-6-(4-(4-methylpiperazin-1-yl)phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one', '1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one', '2-Allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-6-((4-(4-methylpiperazin-1-yl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one', 'K2T6HJX3I3', '1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-one', 'MFCD17215200', 'Adavosertib (USAN)', 'MK-1775(AZD-1775,Adavosertib)', 'ADAVOSERTIB [USAN]', '3H-Pyrazolo(3,4-d)pyrimidin-3-one, 1,2-dihydro-1-(6-(1-hydroxy-1-methylethyl)-2-pyridinyl)-6-((4-(4-methyl-1-piperazinyl)phenyl)amino)-2-(2-propen-1-yl)-', '1-[6-(2-Hydroxypropan-2-Yl)pyridin-2-Yl]-6-{[4-(4-Methylpiperazin-1-Yl)phenyl]amino}-2-(Prop-2-En-1-Yl)-1,2-Dihydro-3h-Pyrazolo[3,4-D]pyrimidin-3-One', '3H-Pyrazolo[3,4-d]pyrimidin-3-one, 1,2-dihydro-1-[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]-6-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-2-(2-propen-1-yl)-', 'UNII-K2T6HJX3I3', 'C27H32N8O2', '8X7', 'Kinome_2656', 'ADAVOSERTIB [INN]', 'Adavosertib; MK-1775', 'Adavosertib (MK-1775)', 'ADAVOSERTIB [WHO-DD]', 'MLS006011025', 'GTPL7702', 'SCHEMBL1504444', 'CHEMBL1976040', 'CHEBI:91414', 'DTXSID30241868', 'EX-A331', 'HMS3295K03', 'HMS3654H20', 'HMS3744I13', 'BCP01928', 'BDBM50240826', 'MK-1775 (WEE-1)', 'NSC754352', 'NSC800793', 's1525', 'AKOS024259153', 'Adavosertib  pound MK-1775 pound(c)', 'AM90274', 'BCP9000937', 'CCG-264905', 'CS-0105', 'DB11740', 'NSC-754352', 'NSC-800793', 'SB16663', 'NCGC00263183-01', 'NCGC00263183-09', 'NCGC00263183-10', '2-allyl-1-(6-(2-hydroxy-2-propanyl)-2-pyridinyl)-6-((4-(4-methyl-1-piperazinyl)phenyl)amino)-1,2-dihydro-3H-pyrazolo(3,4-d)pyrimidin-3-one', '2-Allyl-1-[6-(2-hydroxy-2-propyl)-2-pyridyl]-6-[[4-(4-methyl-1-piperazinyl)phenyl]amino]pyrazolo[3,4-d]pyrimidin-3(2H)-one', 'AC-28416', 'AS-17001', 'BM161385', 'HY-10993', 'SMR004702820', 'SY258875', 'MK-1775 (AZD-1775)', 'FT-0699265', 'NS00072864', 'SW218122-2', 'D11361', 'BRD-K54256913-001-01-2', 'Q27074716', 'Z2037279728', '1,2-DIHYDRO-1-(6-(1-HYDROXY-1-METHYLETHYL)-2-PYRIDINYL)-6-((4-(4-METHYL-1-PIPERAZINYL)PHENYL)AMINO)-2-(2-PROPEN-1-YL)-3H-PYRAZOLO(3,4-D)PYRIMIDIN-3-ONE', '1-[6-(2-Hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one', '1075739-30-8', '2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one', '2-Allyl-1-[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one', '2-allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-6-(4-(4-methylpiperazin-1-yl)phenylamino)-1H-pyrazo', 'AZD1775; MK-1775', 'MK-1775', 'Adavosertib', '955365-80-7']	500.264822	1.9709199999999991	positive	mcebio	pluskal_mce_1D1_P1_id
XCGJIFAKUZNNOR-UHFFFAOYSA-N	XCGJIFAKUZNNOR	O=C(O)CCC1CCC(c2c(F)ccc(F)c2)(S(=O)(=O)c2ccc(Cl)cc2)CC1	O=C(O)CCC1CCC(c2c(F)ccc(F)c2)(S(=O)(=O)c2ccc(Cl)cc2)CC1	MK-0752	['MK-0752', '471905-41-6', 'MK0752', 'cis-4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexanepropanoic acid', 'MK 0752', '952578-68-6', '3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic Acid', '3-((1r,4s)-4-((4-chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid', '3-(cis-4-((4-Chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid', '9JD9B4S53T', 'Cyclohexanepropanoic acid, 4-((4-chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)-, cis-', '3-((1r,4s)-4-((4-chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid.', 'UNII-9JD9B4S53T', '3-((1r,4s)-4-(4-chlorophenylsulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid', 'MLS006011072', 'SCHEMBL756247', 'SCHEMBL756248', 'SCHEMBL756249', 'CHEMBL3392635', 'CHEMBL4205422', 'CHEMBL4744852', 'SCHEMBL18288908', 'SCHEMBL24671992', 'GTPL11360', 'DTXSID70915051', 'DTXSID101026086', 'HMS3656H09', 'HMS3884B14', 'BCP05305', 'EX-A2100', 'BDBM50458158', 'MFCD21608529', 'NSC762829', 'NSC762832', 's2660', 'AKOS026750568', 'AKOS037644997', 'BCP9000935', 'BCP9000936', 'CCG-264974', 'CS-0253', 'DB12852', 'NSC-762829', 'NSC-762832', 'SB16673', 'SRI-013070', 's11589', 'NCGC00263184-01', 'NCGC00263184-02', 'NCGC00263184-03', 'AC-32716', 'AS-55943', 'HY-10974', 'SMR004702862', 'FT-0752638', 'FT-0774682', 'NS00073189', 'SW219755-1', 'J-520085', 'Q27272627', 'L-000891675', '3-[4-(4-Chlorobenzene-1-sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid', 'DB-080203', '4beta-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexane-1beta-propanoic acid', '3-((1R,4S)-4-(4-chlorophenylsulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid, 98%, a moderately potent |A-secretase inhibitor', 'MK-0752', 'MK-0752', '471905-41-6']	442.081714	5.179680000000004	negative	mcebio	pluskal_mce_1D1_P1_id
QBGKPEROWUKSBK-QPPIDDCLSA-N	QBGKPEROWUKSBK	CCOc1c(C2=NC(C)(c3ccc(Cl)cc3)C(C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1	CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1	RG7112	['RG7112', '939981-39-2', 'RG-7112', 'RO5045337', 'RO-5045337', 'RG 7112', 'Mdm2 antagonist ro5045337', 'Q8MI0X869M', '((4S,5R)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl)(4-(3-(methylsulfonyl)propyl)piperazin-1-yl)methanone', 'CHEMBL2386346', 'R 7112', '[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone', 'UNII-Q8MI0X869M', 'METHANONE, ((4S,5R)-4,5-BIS(4-CHLOROPHENYL)-2-(4-(1,1-DIMETHYLETHYL)-2-ETHOXYPHENYL)-4,5-DIHYDRO-4,5-DIMETHYL-1H-IMIDAZOL-1-YL)(4-(3-(METHYLSULFONYL)PROPYL)-1-PIPERAZINYL)-', 'Methanone, [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl][4-[3-(methylsulfonyl)propyl]-1-piperazinyl]-', 'Ro 5045337', 'GTPL9599', 'SCHEMBL12704861', 'DTXSID60240182', 'R 7112 [WHO-DD]', 'BCP07937', 'EX-A1686', 'BDBM50434287', 'NSC809100', 's7030', 'AKOS027282701', 'CCG-270414', 'CS-0330', 'DB14793', 'NSC-809100', 'SB19057', 'AC-32970', 'HY-10959', 'RO5045337; RG7112', 'RG7112 (RO5045337)', 'A857519', 'Q27287118', 'RG-7112;RG 7112; RO-5045337; RO 5045337; RO5045337', '[(4R,5S)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl][4-[3-(methylsulfonyl)propyl]-1-piperazinyl]methanone;R7112 RG7112 RG 7112; RG7112; RO5045337; RO 5045337; RO5045337', '[(4s,5r)-2-(4-t-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone', 'RO5045337;((4S,5R)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl)(4-(3-(methylsulfonyl)propyl)piperazin-1-yl)methanone', 'RG7112', 'RG7112', '939981-39-2']	726.277332	7.073650000000009	positive	mcebio	pluskal_mce_1D1_P1_id
MLSAQOINCGAULQ-QLTSDVKISA-N	MLSAQOINCGAULQ	CN(C)CCOc1ccc(-c2nc(-c3cc4c(cc3)C(=NO)CC4)c(-c3ccncc3)[nH]2)cc1	CN(C)CCOc1ccc(-c2nc(-c3cc4c(cc3)/C(=N\O)CC4)c(-c3ccncc3)[nH]2)cc1	SB-590885	['SB-590885', '405554-55-4', 'CHEMBL200622', '(1Z)-5-(2-{4-[2-(dimethylamino)ethoxy]phenyl}-5-pyridin-4-yl-1H-imidazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime', '(E)-SB-590885', '(Z)-SB-590885', 'SCHEMBL14754822', 'SCHEMBL16111666', 'CHEBI:39733', 'CHEBI:91352', '(E)-5-(2-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(pyridin-4-yl)-1H-imidazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime', 'MFCD16038645', 'AKOS026750409', 'AKOS037515495', 'CS-0093', 'NCGC00389421-01', 'HY-10966', 'SB-590885, >=98% (HPLC)', 'BRD-K01253243-001-01-4', 'Q27225285', '(1Z)-N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine', '5-(2-(4-(2-(Dimethylamino)ethoxy)phenyl)-5-(4-pyridinyl)-1H-imidazol-4-yl)-indan-1-one oxime', '5-[2-[4-[2-(Dimethylamino)ethoxy]phenyl]-5-(4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1H-inden-1-one oxime', 'SB-590885', 'SB-590885', '405554-55-4']	453.216475	3.158710000000001	both	mcebio	pluskal_mce_1D1_P1_id
ANMQADUROYWADA-UHFFFAOYSA-N	ANMQADUROYWADA	Cc1cc(N=Nc2cc3c(cc2)NC(=O)CC3)c(N)cc1O	Cc1cc(N=Nc2cc3c(cc2)NC(=O)CC3)c(N)cc1O	ZL0420	['ZL0420', '2229039-45-4', '2230496-80-5', '6-[(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-3,4-dihydro-1H-quinolin-2-one', 'CHEMBL4176038', '(E/Z)-ZL0420', '6-((2-Amino-4-hydroxy-5-methylphenyl)diazenyl)-3,4-dihydroquinolin-2(1H)-one', '6-[(2-Amino-4-hydroxy-5-methylphenyl)diazenyl]-3,4-dihydroquinolin-2(1H)-one', 'SCHEMBL20271944', 'SCHEMBL20271949', 'BCP30269', 'EX-A2805', 'BDBM50370182', 's8763', 'ZB1500', 'AKOS037648912', 'HY-112149A', 'AC-35576', 'BS-16015', 'SY292572', 'ZL-0420; ZL 0420', 'CS-0101806', 'D80556', '(E)-6-((2-amino-4-hydroxy-5-methylphenyl)diazenyl)-3,4-dihydroquinolin-2(1H)-one', '6-[(1E)-2-(2-amino-4-hydroxy-5-methylphenyl)diazen-1-yl]-3,4-dihydro-1H-quinolin-2-one', 'A16829', 'ZL0420', 'ZL0420', '2230496-80-5']	296.127326	1.4886499999999998	both	mcebio	pluskal_mce_1D1_P1_id
XVFDNRYZXDHTHT-PXAZEXFGSA-N	XVFDNRYZXDHTHT	COc1c(OC2CCOC2)cc2c(NC(C)c3cc(C(F)(F)F)cc(N)c3)nc(C)nc2c1	COc1c(O[C@H]2CCOC2)cc2c(N[C@H](C)c3cc(C(F)(F)F)cc(N)c3)nc(C)nc2c1	2230836-55-0	['2230836-55-0', 'BI-3406', 'N-((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)-7-methoxy-2-methyl-6-(((S)-tetrahydrofuran-3-yl)oxy)quinazolin-4-amine', 'N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-4-amine', 'CHEMBL4519023', 'BI3406', 'N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine', 'N-[(1R)-1-[3-AMINO-5-(TRIFLUOROMETHYL)PHENYL]ETHYL]-7-METHOXY-2-METHYL-6-[(3S)-OXOLAN-3-YLOXY]QUINAZOLIN-4-AMINE', 'N-[(R)-1-[3-Amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[[(S)-tetrahydrofuran-3-yl]oxy]quinazolin-4-amine', 'MFCD32197204', 'SCHEMBL23345432', 'GTPL12061', 'XVFDNRYZXDHTHT-PXAZEXFGSA-N', 'BCP31741', 'EX-A3418', 'BDBM50581659', 'NSC825286', 's8916', 'AKOS040738877', 'NSC-825286', 'BI 3406; BI3406', 'AC-31563', 'MS-28498', 'HY-125817', 'CS-0100048', 'D79297', 'A934679', 'EN300-22938587', 'L7H', 'N-((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)-7-methoxy-2-methyl-6-((S)-tetrahydrofuran-3-yloxy)quinazolin-4-amine', '2230836-55-0', 'BI-3406', '2230836-55-0']	462.187875	2.61003	both	mcebio	pluskal_mce_1D1_P1_id
ZXGGCBQORXDVTE-UMCMBGNQSA-N	ZXGGCBQORXDVTE	N#Cc1ccc(COCC2OC(n3c(NCc4cc(Cl)c(Cl)cc4)nc4c(N)ncnc43)C(O)C2O)cc1	N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4cc(Cl)c(Cl)cc4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1	1134156-31-2	"['1134156-31-2', 'VER-155008', 'VER 155008', ""5'-O-[(4-Cyanophenyl)methyl]-8-[[(3,4-dichlorophenyl)methyl]amino]-adenosine"", 'VER155008', 'C25H23Cl2N7O4', ""5'-O-[(4-Cyanophenyl)methyl]-8-[[(3,4-dichlorophenyl)-methyl]amino]-adenosine"", '8-(3,4-Dichlorobenzyl)amino-5-O-(4-cyano-benzyl)adenosine', ""Adenosine, 5'-O-[(4-cyanophenyl)methyl]-8-[[(3,4-dichlorophenyl)methyl]amino]-"", '4-({[(2R,3S,4R,5R)-5-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}methyl)benzonitrile', '4-[[(2r,3s,4r,5r)-5-[6-Amino-8-[(3,4-Dichlorophenyl)methylamino]purin-9-Yl]-3,4-Dihydroxy-Oxolan-2-Yl]methoxymethyl]benzonitrile', '3FD', '4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile', '4io8', '4-((((2R,3S,4R,5R)-5-(6-Amino-8-((3,4-dichlorobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)methyl)benzonitrile', 'MLS006010638', 'CHEMBL470334', 'adenosine-derived inhibitor, 12', 'SCHEMBL16046542', 'BDBM32378', 'CHEBI:95010', 'DTXSID00649014', 'BCP11966', 'EX-A2275', 'MFCD18086892', 's7751', 'AKOS016003983', 'CCG-270034', 'CS-3823', 'VER155008?', 'NCGC00263143-02', 'NCGC00263143-04', '4-((((2R,3S,4R,5R)-5-(6-amino-8-(3,4-dichlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)methyl)benzonitrile', 'AC-33008', 'AS-73530', 'HY-10941', 'SMR004701641', 'adenosine-derived inhibitor (Grp78), 13', 'VER-155008;VER155008', 'F12804', 'VER-155008, >=98% (HPLC)', 'A848921', 'J-002962', 'BRD-K32330832-001-01-0', 'Q27166771', ""5'-O-(4-cyanobenzyl)-8-[(3,4-dichlorobenzyl)amino]adenosine"", ""5'-O-[(4-Cyanophenyl)methyl]-8-{[(3,4-dichlorophenyl)methyl]amino}adenosine"", '4-({[(2R,3S,4R,5R)-5-(6-AMINO-8-{[(3,4-DICHLOROPHENYL)METHYL]AMINO}PURIN-9-YL)-3,4-DIHYDROXYOXOLAN-2-YL]METHOXY}METHYL)BENZONITRILE', '4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxymethyl]benzonitrile', ""5'-O-[(4-Cyanophenyl)methyl]-8-[[(3,4-dichlorophenyl)methyl]amino]-adenosine;4-((((2S,3R,4S,5S)-5-(8-(3,4-dichlorobenzylamino)-6-amino-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy)methyl)benzonitrile"", 'A13351', '1134156-31-2', 'VER-155008', '1134156-31-2']"	555.118858	1.6813099999999996	both	mcebio	pluskal_mce_1D1_P1_id
AUFUWRKPQLGTGF-FMKGYKFTSA-N	AUFUWRKPQLGTGF	CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O	CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4105-38-8	"['4105-38-8', 'Uridine triacetate', ""2',3',5'-Tri-O-acetyluridine"", 'Triacetyluridine', 'Vistonuridine', 'PN401', ""2',3',5'-Triacetyluridine"", 'Xuriden', 'Tri-O-acetyluridine', ""Uridine 2',3',5'-triacetate"", 'Vistogard', '(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE', 'PN 401', 'PN-401', 'RG2133', 'RG 2133', 'RG-2133', 'MFCD00023795', '2WP61F175M', 'UNII-2WP61F175M', 'Uridinetriacetate', 'Uridine triacetate [USAN:INN]', 'uridine-triacetate', 'C15H18N2O9', 'Vistogard (TN)', 'EINECS 223-881-5', 'Xuriden (TN)', 'Uridine, 2,3,5-triacetate', 'MLS006009982', 'SCHEMBL871011', 'URIDINE TRIACETATE [MI]', 'CHEMBL2107381', 'Uridine triacetate (USAN/INN)', 'URIDINE TRIACETATE [INN]', 'CHEBI:90914', 'DTXSID40961409', 'URIDINE TRIACETATE [USAN]', '[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate', 'AUFUWRKPQLGTGF-FMKGYKFTSA-N', 'CS-D1799', 'URIDINE TRIACETATE [WHO-DD]', 'NSC788948', 's6484', 'AKOS015964563', 'DB09144', 'NSC-788948', '[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate', 'URIDINE TRIACETATE [ORANGE BOOK]', 'HY-14905', 'SMR004701034', 'SY004945', ""2',3',5'-Tri-O-acetyluridine, >=98%"", 'NS00047457', 'D09985', 'EN300-7359679', 'A825419', 'J-700012', 'Q22075857', ""Uridine 2',3',5'-triacetate;2',3',5'-Triacetyluridine"", '[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate', '2 inverted exclamation mark ,3 inverted exclamation mark ,5 inverted exclamation mark -Triacetyluridine', ""Uridine, 2',3',5'-triacetate"", 'Tri-O-acetyl uridine', '4105-38-8', 'Uridine triacetate', '4105-38-8']"	370.10123	0.6602799999999995	missing	mcebio	pluskal_mce_1D1_P1_id
AQDWDWAYVBQMAM-UHFFFAOYSA-N	AQDWDWAYVBQMAM	CC(C)CC(=O)Nc1cncc(-c2cc3c(cc2)[nH]nc3-c2nc3c(cncc3-c3cc(F)ccc3)[nH]2)c1	CC(C)CC(=O)Nc1cncc(-c2cc3c(cc2)[nH]nc3-c2nc3c(cncc3-c3cc(F)ccc3)[nH]2)c1	Adavivint	['Adavivint', 'lorecivivint', '1467093-03-3', 'SM04690', 'N-(5-(3-(7-(3-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl)pyridin-3-yl)-3-methylbutanamide', 'Adavivint (SM04690)', 'Lorecivivint [USAN]', 'SM-04690', '42EK42WHI5', '1467093-03-3 (free base)', 'N-(5-(3-(7-(3-Fluorophenyl)-3H-imidazo(4,5-C)pyridin-2-yl)-1H-indazol-5- yl)-pyridin-3-yl)-3-methylbutanamide', 'N-(5-{3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl}pyridin-3-yl)-3-methylbutanamide', 'Adavivint [INN]', 'N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-yl]-3-methylbutanamide', 'Adavivint; SM04690', 'Lorecivivint (USAN/INN)', 'LORECIVIVINT [INN]', 'adavivint (deprecated INN)', 'UNII-42EK42WHI5', 'GTPL9620', 'CHEMBL4297639', 'SCHEMBL15302155', 'SCHEMBL23777531', 'BCP30409', 'EX-A2711', 'BDBM50589392', 'MFCD30489411', 's8761', 'WHO 10389', 'AKOS040758781', 'DB14883', 'AC-31570', 'AS-84223', 'SM0-4690', 'HY-109049', 'CS-0031495', 'D11588', 'D83694', 'A934079', 'SM04690; SM-04690; SM 04690 pound>>CAS:1467013-03-3', 'BUTANAMIDE, N-(5-(3-(7-(3-FLUOROPHENYL)-3H-IMIDAZO(4,5-C)PYRIDIN-2-YL)-1H- INDAZOL-5-YL)-3-PYRIDINYL)-3-METHYL-', 'N-(5-((3Z)-3-(7-(3-fluorophenyl)imidazo(4,5-c)pyridin-2-ylidene)-1,2-dihydroindazol-5-yl)pyridin-3-yl)-3-methylbutanamide', 'N-(5-{3-[7-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl}pyridin-3-yl)-3-methylbutanamide', 'Lorecivivint [WHO-DD]', 'SM04690; Lorecivivint', 'Adavivint', 'Adavivint', '1467093-03-3']	505.202637	3.976390000000002	both	mcebio	pluskal_mce_1D1_P2_id
DSCFFEYYQKSRSV-FEPQRWDDSA-N	DSCFFEYYQKSRSV	COC1C(O)C(O)C(O)C(O)C1O	COC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O	D-Pinitol	['D-Pinitol', '10284-63-6', 'Pinitol', '3-O-Methyl-D-chiro-inositol', 'Methylinositol', 'Inzitol', '(+)-Pinitol', 'D-(+)-Pinitol', 'D-ononitol', '1-D-4-O-METHYL-MYO-INOSITOL', 'Sennitol', '(+)-Ononitol', 'Matezit', 'Pinit', '484-68-4', 'Ononitol', '6090-97-7', 'D-chiro-Inositol, 3-O-methyl-', 'NIC5-15', '1D-4-O-Methyl-myo-inositol', 'Ononitol, (+)-', '1D-3-O-methyl-chiro-inositol', 'Matezitol', 'Pinitol, (+)-', 'Piniol', 'Cathartomannitol', 'Pinitol b', '4-O-Methyl-myo-inositol', 'DL-Pinitol', 'Inositol, 3-O-methyl-, D-chiro-', '5D-5-O-Methyl-chiro-inositol', 'D-Myo-inositol, 4-O-methyl-', '(1S,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol', 'TF9HZN9T0M', 'N55OCE7X7M', 'D-3-o-methyl-chiro-inositol', 'Sennit', 'A998ME07KR', 'CHEMBL493737', 'CHEBI:28548', '(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentaol', '(1R,2S,3S,4S,5S,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentaol', 'MFCD00216659', 'NSC 43336', 'NSC-128700', 'chiro-Inositol, 3-O-methyl-', '(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol', '(1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol', 'Pinitol soy', '(1r,2s,4s,5s)-6-methoxycyclohexane-1,2,3,4,5-pentol', 'UNII-TF9HZN9T0M', 'UNII-N55OCE7X7M', 'UNII-A998ME07KR', 'Cathrtomannitol', 'NSC-43336', '6-methoxycyclohexane-1,2,3,4,5-pentaol', 'NSC 128700', 'D-Pinitol, 95%', 'PINITOL [NDI]', 'PINITOL [MI]', 'PINITOL [USP-RS]', 'PINITOL [WHO-DD]', 'METHYLINOSITOL [INCI]', '4-O-Methyl-D-chiro-inositol', '(+/-)-PINITOL', 'NDI 18 [FDMS]', 'SCHEMBL464884', 'D-Pinitol, analytical standard', 'METHYLINOSITOL, (+)-', 'NDI 18', 'CHEMBL4303180', 'SCHEMBL12858655', 'SCHEMBL15269258', 'CHEBI:18266', 'DTXSID50883108', 'DSCFFEYYQKSRSV-FEPQRWDDSA-N', 'DTXSID601029635', 'DTXSID901337631', 'METHYLINOSITOL RACEMATE[MI]', 'METHYLINOSITOL, (+/-)-', 'HY-N0655', 'BDBM50275563', 's3870', 'AKOS006287560', 'AKOS015918369', 'AKOS025310137', 'BCP9000576', 'CCG-266530', 'DB12969', '3-O-METHYL-(+)-CHIRO-INOSITOL', 'SMP2_000168', 'AC-34710', 'CS-0009678', 'FT-0694792', 'NS00073192', 'C03844', 'C06352', 'Q7094499', 'W-203273', 'B326207B-40FC-4D9A-B39B-15AE90545A34', '(1R,2S,3S,4S,5S,6S)-6-Methoxy-1,2,3,4,5-cyclohexanepentol', '3-O-METHYL-L,2,4 CIS-3,5,6 TRANS HEXAHYDROXYCYCLBHEXANOL', 'D-Pinitol', 'D-Pinitol', '10284-63-6']	194.079038	-3.1805	missing	mcebio	pluskal_mce_1D1_P2_id
RZCJYMOBWVJQGV-UHFFFAOYSA-N	RZCJYMOBWVJQGV	O=C(O)COc1cc2ccccc2cc1	O=C(O)COc1cc2ccccc2cc1	2-Naphthoxyacetic acid	['2-Naphthoxyacetic acid', '120-23-0', '(2-Naphthyloxy)acetic acid', '2-Naphthyloxyacetic acid', 'Bnoa', '2-(Naphthalen-2-yloxy)acetic acid', 'Betoxon', '2-Noxa', 'NOXA', 'Betapal', 'Naphthoxyacetic acid', 'Acetic acid, (2-naphthalenyloxy)-', '2-(2-naphthyloxy)acetic acid', 'O-(2-Naphthyl)glycolic acid', 'Gerlach 1396', '(2-Naphthalenyloxy)acetic acid', 'BETA-NAPHTHOXYACETIC ACID', '(2-Naphthloxy)acetic acid', '2-naphthalen-2-yloxyacetic acid', 'beta-Naphthyloxyacetic acid', '(naphthalen-2-yloxy)acetic acid', 'Acetic acid, (2-naphthyloxy)-', 'Betokson', '(beta-Naphthalenyloxy)acetic acid', 'Acetic acid, 2-(2-naphthalenyloxy)-', '2-Naphthalenoxyacetic acid', '(2-Naphthoxy)acetic acid', 'NSC 2070', '.beta.-Naphthoxyacetic acid', '2-naphthoxy acetic acid', '(.beta.-Naphthalenyloxy)acetic acid', '2-(2-Naphthoxy)acetic acid', '.beta.-Naphthyloxyacetic acid', 'DTXSID2042195', 'CHEBI:50397', '717GVR334R', 'NSC-2070', 'b-Naphthoxyacetic acid', 'CCRIS 3156', 'Acide naphtyloxyacetique', '2-Napthyloxyacetic acid', 'Acide naphthyloxyacetique [French]', 'Acide naphthyloxyacetique', 'EINECS 204-380-0', 'Acide naphtyloxyacetique [ISO-French]', '(2-Naphthyloxy)acetic acid [BSI:ISO]', 'BRN 1074148', 'Betokson super', 'UNII-717GVR334R', 'AI3-14654', '2-Naphthoxyaceticacid', '(b-Naphthyloxy)acetic acid', 'BDBM50', '(2-naphthoxy)ethanoic acid', 'cid_8422', 'Oprea1_727299', 'SCHEMBL25640', '(2-naphthyloxy)-Acetic acid', 'CBDivE_003164', '(beta-Naphthyloxy)acetic acid', '2-Naphthalenyloxyethanoic acid', '(b-Naphthalenyloxy)acetic acid', '2-Naphthoxyacetic acid, 98%', 'Glycollic acid 2-naphthyl ether', 'BNOA, beta-naphthoxyacetic acid', 'CHEMBL1732186', 'DTXCID0022195', '(2-naphthalenyloxy)-Acetic acid', 'RZCJYMOBWVJQGV-UHFFFAOYSA-', 'NSC2070', '(naphthalen-2-yloxy)-acetic acid', '2-(2-naphthalenyloxy)acetic acid', '2-naphthalen-2-yloxyethanoic acid', 'ACETIC ACID, 2-NAPHTHOXY-', '2-(2-Naphthalenyloxy)-Acetic acid', '2-NAPHTHOXYACETIC ACID [MI]', 'Tox21_301390', 'MFCD00004066', 'NOXA (NAPHTHYLOXYACETIC ACID)', 'AKOS000101579', 'CS-W015512', 'HY-W014796', 'KS-5264', '(.BETA.-NAPHTHYLOXY)ACETIC ACID', 'NCGC00166229-01', 'NCGC00255805-01', '(2-NAPHTHYLOXY)ACETIC ACID [ISO]', 'CAS-120-23-0', 'PD158315', 'BB 0217877', 'FT-0613129', 'N0045', 'NS00000707', '(2-Naphthyloxy)acetic acid, 8CI, BSI, ISO', 'EN300-18402', 'C18750', 'H11815', 'MLS-0412048.0001', 'AC-907/25014305', 'W-108481', 'Q27122052', 'Z57246951', '2-Naphthoxyacetic acid, Vetec(TM) reagent grade, 98%', 'F0307-0743', '2-Naphthoxyacetic acid, PESTANAL(R), analytical standard', '2-Naphthoxyacetic acid, BioReagent, plant cell culture tested, crystalline', 'InChI=1/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)', 'ALBB-000810', 'STK117074', '2-Naphthoxyacetic acid', '2-Naphthoxyacetic acid', '120-23-0']	202.062994	1.41237	negative	mcebio	pluskal_mce_1D1_P2_id
OVMSOCFBDVBLFW-VHLOTGQHSA-N	OVMSOCFBDVBLFW	CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C	CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O	Baccatin III	['Baccatin III', '27548-93-2', 'BACCATINE III', 'CHEBI:32898', '40K5PZ0K67', '7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-', '[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate', 'NSC 330753', 'UNII-40K5PZ0K67', 'NSC-330753', '13-O-De[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]paclitaxel (Baccatin III)', 'Baccatin III?', '7,11-METHANO-5H-CYCLODECA(3,4)BENZ(1,2-B)OXET-5-ONE, 6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-DODECAHYDRO-4,9,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-', 'BACCATIN III [WHO-DD]', 'CHEMBL288043', 'SCHEMBL3118475', 'EX-A832', 'OVMSOCFBDVBLFW-VHLOTGQHSA-N', 'DTXSID301029474', 'NITRONIUMHEXAFLUOROANTIMONATE', 'Baccatin III, >=95% (HPLC)', 'HY-N6985', 'MFCD00153921', 'AKOS024462641', 'CCG-208344', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one', '7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-', 'AS-35071', 'PACLITAXEL IMPURITY N [EP IMPURITY]', 'CS-0013149', 'NS00093867', 'Q-100350', 'Q15410249', 'Baccatin III; O-De[(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phenylpropanoyl]paclitaxel', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(Benzoyloxy)-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b-diyl diacetate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(benzoyloxy)-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate', '[2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one', '4,10beta-bis(acetyloxy)-1,7beta,13alpha-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate (13-O-de[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]paclitaxel', '5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate', 'R3Q', 'Baccatin  cento', 'Baccatin III', 'Baccatin III', '27548-93-2']	586.241412	1.5978899999999994	both	mcebio	pluskal_mce_1D1_P2_id
SNEIUMQYRCDYCH-LURJTMIESA-N	SNEIUMQYRCDYCH	CC(=O)NC(CCCN=C(N)N)C(=O)O	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O	N-Acetyl-L-arginine	['N-Acetyl-L-arginine', '155-84-0', 'Ac-Arg-OH', 'N2-Acetyl-L-arginine', 'acetyl arginine', 'N-ALPHA-L-ACETYL-ARGININE', 'L-Arginine, N2-acetyl-', 'n-acetylarginine', '(S)-2-Acetamido-5-guanidinopentanoic acid', 'N-ALPHA-ACETYL-L-ARGININE', 'N-a-Acetyl-L-arginine', 'N-Ac-L-Arg-OH', 'TQ7DL04CAE', '(2S)-5-carbamimidamido-2-acetamidopentanoic acid', 'N.alpha.-Acetyl-l-arginine', 'Arginine, N2-acetyl-', 'UNII-TQ7DL04CAE', 'C8H16N4O3', 'EINECS 205-846-6', 'Na-Acetyl-L-arginine', 'N-?-L-acetyl-arginine', 'N-acetyl-(L)-arginine', 'Maybridge1_002433', 'N(2)-acetyl-L-arginine', 'N~2~-acetyl-L-arginine', 'N(alpha)-acetyl-L-arginine', 'DivK1c_001185', 'SCHEMBL446929', 'ACETYL ARGININE [INCI]', 'N.ALPHA.-ACETYLARGININE', 'CHEBI:40521', '(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid', 'DTXSID80883338', 'ARGININE, N2-ACETYL-, L-', '.ALPHA.-N-ACETYL-L-ARGININE', 'MFCD00019733', 's6354', 'AKOS015901411', 'CS-W014846', 'DB01985', 'HY-W014130', 'CDS1_000145', 's12016', 'AS-57712', 'L-ARGININE, N2-ACETYL-, DIHYDRATE', 'NS00068749', 'A-0430', 'EN300-7403858', 'Q27093079', 'Z1508915909', 'N-Alpha-Acetyl-L-Arginine Dihydrate', 'SNEIUMQYRCDYCH-LURJTMIESA-N', 'acetylarginine', 'nalpha-acetylarginine', 'N-Acetyl-L-arginine', 'Ac-Arg-OH', '155-84-0']	216.12224	-1.3706999999999976	both	mcebio	pluskal_mce_1D1_P2_id
HSQAARMBHJCUOK-UHFFFAOYSA-N	HSQAARMBHJCUOK	O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1	O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1	345304-65-6	['345304-65-6', 'AZD-9056', 'N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide', 'AZD9056', 'AZD 9056', 'AZD-9056 free base', 'Benzamide, 2-chloro-5-(3-((3-hydroxypropyl)amino)propyl)-N-(tricyclo(3.3.1.13,7)dec-1-ylmethyl)-', 'F13K378W4L', '345304-65-6 (free base)', 'N-[(adamantan-1-yl)methyl]-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide', 'UNII-F13K378W4L', 'n-(1-adamantylmethyl)-2-chloro-5-(3-(3-hydroxypropylamino)propyl)benzamide', 'GTPL7826', 'SCHEMBL4126642', 'CHEMBL3545108', 'AZD 9056 [WHO-DD]', 'HSQAARMBHJCUOK-UHFFFAOYSA-N', 'BCP25185', 'EX-A6120', 'BDBM50267791', 'AKOS030228502', 'DB12594', 'AC-36649', 'AS-73127', 'NS00072076', 'A11535', 'Q27074814', '2-Chloro-5-[3-[(3-hydroxypropyl)amino]propyl]-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-benzamide', '2-Chloro-5-[3-[[3-hydroxypropyl)amino]propyl]-N-(tricyclo[3.3.1.13.7]dec-1-ylmethyl)-benzamide', '345303-91-5', 'AZD9056 (hydrochloride)', 'AZD9056 hydrochloride', 'AZD-9056 hydrochloride', '0CZ6S167ZM', 'CHEMBL3415305', 'AZD 9056 HCl - Bio-X', 'Benzamide, 2-chloro-5-(3-((3-hydroxypropyl)amino)propyl)-N-(tricyclo(3.3.1.13,7)dec-1-ylmethyl)-, hydrochloride (1:1)', 'N-(adamantan-1-ylmethyl)-2-chloro-5-(3-((3-hydroxypropyl)amino)propyl)benzamide hydrochloride', 'UNII-0CZ6S167ZM', 'BCP25556', 'BDBM50075473', 'HY-19427A', 'CS-6172', 'AC-36986', 'MS-28297', 'A-425', 'AZD9056 hydrochloride;AZD 9056 hydrochloride', 'F85501', 'Q27236622', '345303-91-5, 345304-65-6 (as free base)', 'N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide hydrochloride.', 'N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride', '2-Chloro-5-[3-[(3-hydroxypropyl)amino]propyl]-N-(tricyclo[3.3.1.13,7]dec-1- ylmethyl)-benzamide, hydrochloride salt', '2-Chloro-5-[3-[(3-hydroxypropyl)amino]propyl]-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-benzamide, hydrochloride salt', '2-Chloro-5-[3-[(3-hydroxypropyl)amino]propyl]-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-bezamide, hydrochloride salt', '2-Chloro-5-[3-[(3-hydroxypropyl)amino]propyl]-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)benzamide, hydrochloride salt', '2-chloro-5-[3-[(3-hydroxypropyl)amino]propyl]-n-(tricyclo[3.3.1.13.7]dec-1-ylmethyl)-benzamide, hydrochloride salt', 'Chloro-5-(3-[(3-hydroxypropyl)amino]propyl]-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-benzamide, hydrochloride salt', '345304-65-6', 'AZD9056 (hydrochloride)', '345303-91-5']	418.238706	4.081380000000003	both	mcebio	pluskal_mce_1D1_P2_id
XCFLWTZSJYBCPF-UHFFFAOYSA-N	XCFLWTZSJYBCPF	CCNc1nc(Nc2c(OC)cc(C(=O)N3CCOCC3)c(F)c2)ncc1C(F)(F)F	CCNc1nc(Nc2c(OC)cc(C(=O)N3CCOCC3)c(F)c2)ncc1C(F)(F)F	GNE-7915	['GNE-7915', '1351761-44-8', 'GNE7915', 'GNE 7915', '(4-((4-(ETHYLAMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)AMINO)-2-FLUORO-5-METHOXYPHENYL)(MORPHOLINO)METHANONE', '[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone', 'CHEMBL2178134', 'MFCD25977005', '[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl](morpholino)methanone', '[4-[[4-(Ethylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino]-2-Fluoranyl-5-Methoxy-Phenyl]-Morpholin-4-Yl-Methanone', 'A0T', 'GTPL8073', 'SCHEMBL7456100', 'C19H21F4N5O3', 'XCFLWTZSJYBCPF-UHFFFAOYSA-N', 'HMS3653J13', 'HMS3674E09', 'BCP09873', 'EX-A1001', 'BDBM50398668', 's7528', 'AKOS026750276', 'CCG-269162', 'SB19411', 'NCGC00386346-05', 'AC-35918', 'AS-17060', 'HY-18163', 'SY294194', 'FT-0728506', 'SW219477-1', 'US8802674, 256', 'Q27077824', '(4-(4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-2-fluoro-5-ethoxyphenyl)(morpholino)methanone', 'DA-33601', '[4-[[4-(Ethylamino)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2-fluoro-5-methoxyphenyl]-4-morpholinylmethanone', 'GNE-7915', 'GNE-7915', '1351761-44-8']	443.158052	1.5772400000000002	both	mcebio	pluskal_mce_1D1_P2_id
NTVVDUQLJHPXJY-UHFFFAOYSA-N	NTVVDUQLJHPXJY	Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1	Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1	2070015-24-4	"['2070015-24-4', ""N'-(2-aminophenyl)-N-(4-methylphenyl)octanediamide"", 'AKOS032944944', 'CS-5253', 'HY-19430', 'MS-25496', 'F85321', 'Pimelic Diphenylamide 106 (analog)', 'RGFA-8 analog; TC-H 106 analog', '2070015-24-4', 'Pimelic Diphenylamide 106 (analog)', None]"	353.210327	3.2984800000000014	both	mcebio	pluskal_mce_1D1_P2_id
XDFKWGIBQMHSOH-UHFFFAOYSA-N	XDFKWGIBQMHSOH	O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1	O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1	FPS-ZM1	['FPS-ZM1', '945714-67-0', 'N-benzyl-4-chloro-N-cyclohexylbenzamide', 'CHEMBL4075936', 'SCHEMBL1169839', 'EX-A924', 'HMS3886N06', 'BCP16845', 'VMB71467', 'BDBM50249567', 'MFCD22378757', 's8185', 'AKOS027422835', 'CCG-267784', 'CS-5270', 'AC-29968', 'AS-47971', 'HY-19370', 'DS-017340', 'EN300-110349', 'F17364', 'A916425', 'J-523470', 'FPS ZM1;FPSZM1; FPS-ZM 1; FPS ZM-1; FPSZM 1', 'Z1424714705', 'FPS ZM1', 'N-Benzyl-N-cyclohexyl-4-chlorobenzamide', 'FT-0700419', '4-Chloro-N-cyclohexyl-N-(phenylmethyl)benzamide', 'FPS-ZM1', 'FPS-ZM1', '945714-67-0']	327.138992	5.205680000000004	positive	mcebio	pluskal_mce_1D1_P2_id
RKSMVPNZHBRNNS-UHFFFAOYSA-N	RKSMVPNZHBRNNS	CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1	CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1	Succinobucol	['Succinobucol', '216167-82-7', 'AGI-1067', 'Probucol Monosuccinate', '4-(2,6-di-tert-butyl-4-((2-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)propan-2-yl)thio)phenoxy)-4-oxobutanoic acid', 'Butanedioic acid,1-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenyl]ester', 'CHEMBL83626', 'AGI-1067;Probucol monosuccinate', 'J1J54V24R4', 'Succinobucol (USAN)', 'SUCCINOBUCOL [USAN]', '4-(4-((1-((3,5-bis(1,1-Dimethylethyl)-4-hydroxyphenyl)sulfanyl)-1-methylethyl)sulfanyl)-2,6-bis(1,1-dimethylethyl)phenoxy)-4-oxobutanoic acid', 'AGI 1067', 'AGZ-1067', 'Probucol monosuccinae', '4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid', 'SUCCINOBUCOL [MI]', 'SUCCINOBUCOL [INN]', 'Succinobucol [USAN:INN]', 'SuccinobucolAGI 1067)?', 'Succinobucol (AGI 1067)', 'SCHEMBL347492', 'UNII-J1J54V24R4', 'AGI1067', 'DTXSID10176003', 'CHEBI:177810', 'C35H52O5S2', 'HMS3746A21', 'BCP31601', 'EX-A5058', 'AGI 10674', 'BDBM50117525', 'MFCD08690469', 'NSC810340', 's6420', 'SC5126', 'AKOS030254650', 'CS-7896', 'DB05399', 'NSC-810340', 'AC-36902', 'BS-16625', 'DA-08174', 'HY-14937', 'NS00069612', 'AGI-1067; Probucol monosuccinate;Succinobucol', 'D06648', 'J-014180', 'Q27095589', 'AGI-1067; AGI-1067; AGI1067; Probucol monosuccinate', '4-(2,6-di-tert-butyl-4-((2-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)propan-2-yl)thio)phenoxy)-4-oxobutanoicacid', '4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulanylpropan-2-ylsulanyl]phenoxy]-4-oxobutanoic acid', 'Butanedioic acid, mono(4-((1-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)thio)-1-methylethyl)thio)-2,6-bis(1,1-dimethylethyl)phenyl) ester', 'Succinic acid mono-{2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-phenylsulfanyl)-1-methyl-ethylsulfanyl]-phenyl} ester', 'SuccinobucolAGI 1067)', 'FT-0674682', 'AGI-1067; Probucol monosuccinate', 'Succinobucol', 'Succinobucol', '216167-82-7']	616.325617	8.613220000000007	both	mcebio	pluskal_mce_1D1_P2_id
QQUHMASGPODSIW-ICECTASOSA-N	QQUHMASGPODSIW	CC12CC(O)C3CC1(OC1OC(CO)C(O)C(O)C1O)C3(COC(=O)c1ccccc1)C(=O)O2	C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2	Albiflorin	['Albiflorin', '39011-90-0', 'Alibiflorin', '[(1R,3R,4R,6S,9S)-4-HYDROXY-6-METHYL-8-OXO-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-7-OXATRICYCLO[4.3.0.0(3),?]NONAN-9-YL]METHYL BENZOATE', '7-Oxatricyclo[4.3.0.03,9]nonan-8-one,9-[(benzoyloxy)methyl]-1-(b-D-glucopyranosyloxy)-4-hydroxy-6-methyl-,(1R,3R,4R,6S)-', 'CHEBI:132793', 'HY-N0037', 'MFCD29477681', 'AKOS032948342', 'CS-3643', 'NCGC00169374-01', 'NCGC00169374-02', 'AS-75074', 'NS00093949', 'C17457', 'BRD-K76724902-001-01-6', 'Q63399047', '[(1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0(3,9)]nonan-9-yl]methyl benzoate', 'Albiflorin', 'Albiflorin', '39011-90-0']	480.163162	-1.5696099999999973	both	mcebio	pluskal_mce_1D1_P3_id
WQKXOAJVNFOHNZ-UHFFFAOYSA-N	WQKXOAJVNFOHNZ	O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21	O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21	850467-66-2	"['850467-66-2', ""N-(2-Oxo-2-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)ethyl)-[1,1'-biphenyl]-4-carboxamide"", 'TAO Kinase inhibitor 1', 'CP 43', 'n-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]biphenyl-4-carboxamide', ""2-{[1,1'-biphenyl]-4-ylformamido}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide"", 'Compound 43 TAO Kinase inhibitor', 'TAO Kinase inhibitor 1?', 'CP43', 'SCHEMBL5652046', 'CHEMBL3717933', 'EX-A3498', 'AKOS037653308', 'GS-9008', 'DB-352489', 'HY-112136', 'CS-0043451', 'E85724', 'A928574', 'N-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-4-phenylbenzamide', '850467-66-2', 'TAO Kinase inhibitor 1', '850467-66-2']"	384.183778	3.733050000000002	both	mcebio	pluskal_mce_1D1_P3_id
HEYZWPRKKUGDCR-QBXMEVCASA-N	HEYZWPRKKUGDCR	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCC21O	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O	Swertiamarin	['Swertiamarin', '17388-39-5', 'Swertiamarine', 'Swertiamaroside', 'SWERTAMARIN', 'UNII-4038595T7Y', 'BRN 0055278', 'MLS002473253', 'CHEBI:9370', 'CHEMBL456138', '4038595T7Y', 'DTXSID50169676', '4-19-00-02723 (Beilstein Handbook Reference)', 'MFCD07783984', '(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one', '1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-', 'iridiod monoterpenoid', '(4aR,5R,6S)-4a-Hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3H)-one', '1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-', '1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR-(4aalpha,5beta,6alpha))-', 'AC1L9CTK', 'Swertimarine', 'SWERTIAMARIN [MI]', 'SureCN422560', 'SCHEMBL422560', 'SWERTIAMARIN [WHO-DD]', 'MEGxp0_000871', 'DTXCID5092167', 'ACon1_000546', 'Swertiamarin, analytical standard', 'HEYZWPRKKUGDCR-QBXMEVCASA-N', 'HMS2205K13', 'HY-N0807', 's3927', 'AKOS015965365', 'AC-8039', 'CCG-268346', 'Swertiamarin, >=95% (LC/MS-ELSD)', 'NCGC00168975-01', 'NCGC00168975-03', '(3S,4R,4aR)-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one', 'BS-16249', 'SMR001397340', 'CS-0009812', 'C09800', 'A811580', 'Q-100208', 'BRD-K15387485-001-01-1', 'Q27108363', 'F0001-0632', '(3S,4R,4aR)-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one;Swertiamarine', '1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-4A-HYDROXY-, (4AR,5R,6S)-', 'Swertiamarin', 'Swertiamarin', '17388-39-5']	374.121297	-2.476699999999998	negative	mcebio	pluskal_mce_1D1_P3_id
CWMIROLCTHMEEO-JJXSEGSLSA-N	CWMIROLCTHMEEO	O=c1cc(CCc2ccccc2)oc2c1C(O)C(O)C(O)C2O	O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O	Agarotetrol	['Agarotetrol', '69809-22-9', 'Agarotetrol (AHl)', '(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one', 'Agarotetrol(AHl)', 'CHEBI:189508', 'HY-N1468', 's3263', 'AKOS030573564', 'AC-34099', 'MS-24698', 'CS-0016961', '(5S,6R,7R,8S)-5,6,7,8-Tetrahydroxy-2-phenethyl-5,6,7,8-tetrahydro-4H-chromen-4-one', '(5S)-5,6,7,8-Tetrahydro-5alpha,6beta,7beta,8alpha-tetrahydroxy-2-(2-phenylethyl)-4H-1-benzopyran-4-one', '(5s,6r,7r,8s)-5,6,7,8-tetrahydroxy 2-(2-phenylethyl)-5,6,7,8-tetrahydro-4h-chromen-4-one', 'Agarotetrol', 'Agarotetrol', '69809-22-9']	318.110338	0.9082499999999996	both	mcebio	pluskal_mce_1D1_P3_id
ATLJNLYIJOCWJE-CWMZOUAVSA-N	ATLJNLYIJOCWJE	CC12CCC(O)CC1CCC1C2CCC2(C)C(c3coc(=O)cc3)CC3OC312	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3coc(=O)cc3)C[C@H]3O[C@]132	Resibufogenin	['Resibufogenin', '465-39-4', 'Bufogenin', 'Respigon', 'Bufogeninum', 'Bufogenina', 'Bufogenine', 'DTXSID0046808', '3K654P2M4J', 'MFCD00210361', 'NSC-90783', 'Bufogein', '5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one', 'Bufa-20,22-dienolide, 14,15-epoxy-3-hydroxy-, (3b,5b,15b)-', 'NSC 90783', 'Bufogenin;Recibufogenin', 'Bufogenin [INN]', 'Bufogenina [Spanish]', 'Resi (VAN)', 'Bufogenin [INN:JAN]', 'RBG', 'Bufogenine [INN-French]', 'Bufogeninum [INN-Latin]', 'Bufogenina [INN-Spanish]', '14,15beta-Epoxy-3beta-hydroxy-5beta-bufa-20,22-dienolide', 'UNII-3K654P2M4J', 'NCGC00181021-01', '6JI', 'BUFOGENIN [JAN]', 'RESIBUFOGENIN [MI]', 'BUFOGENIN [WHO-DD]', 'SCHEMBL309405', 'CHEMBL250172', 'DTXCID8026808', 'CHEBI:31319', 'Resibufogenin, >=98% (HPLC)', '3beta-Hydroxy-14,15beta-epoxy-5beta-bufa-20,22-dienolide', '14,15-beta-Epoxy-3-beta-hydroxy-5-beta-bufa-20,22-dienolide', '3-beta-Hydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide', 'HY-N0815', 'Tox21_112671', 's3238', 'AKOS015840128', 'Bufogenin; Resibufogenin; Recibufogenin', 'CS-3702', 'AC-35099', 'AS-70553', 'CAS-465-39-4', 'Q-201665', 'Q63391924', '3beta-hydroxy-5beta,15beta-14,15-epoxybufa-20,22-dienolide', '5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta-hydroxy-', '5-beta-BUFA-20,22-DIENOLIDE, 14,15-beta-EPOXY-3-beta-HYDROXY-', 'Bufa-20,22-dienolide, 14,15-epoxy-3-hydroxy-, (3beta,5beta,15beta)-', '5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.0(2),?.0(2),?.0(1)(1),(1)?]octadecan-6-yl]-2H-pyran-2-one', '5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-HYDROXY-7,11-DIMETHYL-3-OXAPENTACYCLO[8.8.0.0(2),?.0(2),?.0(1)(1),(1)?]OCTADECAN-6-YL]PYRAN-2-ONE', 'recibufogenin', 'Bufogenin; Recibufogenin', 'Resibufogenin', 'Resibufogenin', '465-39-4']	384.23006	5.103480000000005	positive	mcebio	pluskal_mce_1D1_P3_id
XYFPWWZEPKGCCK-GOSISDBHSA-N	XYFPWWZEPKGCCK	C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Ibrutinib	['Ibrutinib', '936563-96-1', 'PCI-32765', 'IMBRUVICA', 'PCI 32765', 'Ibrutinib (PCI-32765)', 'PCI-32765 (Ibrutinib)', 'CRA-032765', 'ibrutinibum', 'Pc-32765', '(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', 'UNII-1X70OSD4VX', 'PCI32765', '1X70OSD4VX', 'JNJ 02', 'PCI-32765-00', 'CHEBI:76612', 'C25H24N6O2', 'CRA 032765', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', 'HSDB 8260', 'DTXSID60893450', '2-Propen-1-one, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-', '1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', '1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one', '(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one.', '1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1- yl)prop-2-en-1-one', 'Ibrutinib [USAN]', 'Ibrutinib [USAN:INN]', 'Imbruvica (TN)', 'Ibrutinib- Bio-X', '1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', '1-{(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1- yl}prop-2-en-1-one', 'Ibrutinib, Free Base', 'IBRUTINIB [INN]', 'IBRUTINIB [JAN]', 'IBRUTINIB [MI]', 'Ibrutinib (JAN/USAN)', 'IBRUTINIB [VANDF]', 'IBRUTINIB [WHO-DD]', 'Imbruvica; PCI-32765', 'MLS006010041', 'SCHEMBL201859', 'GTPL6912', 'IBRUTINIB [ORANGE BOOK]', 'CHEMBL1873475', 'EX-A066', 'L01XE27', 'XYFPWWZEPKGCCK-GOSISDBHSA-N', 'DTXCID601323465', 'AMY27873', 'BDBM50357312', 'MFCD20261150', 'NSC800769', 'AKOS022185476', 'DB09053', 'EX-5960', 'NSC-800769', 'NCGC00187912-01', 'NCGC00187912-02', 'NCGC00187912-03', 'NCGC00187912-12', 'NCGC00187912-17', 'NCGC00187912-18', '(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo-[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', 'AC-26942', 'BI164531', 'HY-10997', 'SMR004701213', 'NS00072153', 'SW218096-2', 'EN300-97039', 'D10223', 'A1-01649', 'J-523872', 'Q5984881', 'Z1302446275', '(R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-ylprop-2-en-1-one', '1-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3, 4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one1-[(3R)-3-[4-AMino-3-(4-phenoxyphenyl)pyrazolo[3, 4-d]pyriMidin-1-yl]', 'IbrutinibCI-32765mbruvica(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', 'piperidin-1-yl]prop-2-en-1-one1-{3-[4-AMino-3-(4-phenoxy-phenyl)-pyrazolo[3,4-d]pyriMidin-1-yl]-piperidin-1-yl}-propenone', 'Ibrutinib', 'Ibrutinib', '936563-96-1']	440.196074	2.10343	positive	mcebio	pluskal_mce_1D1_P3_id
VJPPLCNBDLZIFG-ZDUSSCGKSA-N	VJPPLCNBDLZIFG	CC#CC(=O)NC1CCCN(c2c3c(C)c(C)[nH]c3c(C(N)=O)cc2F)C1	CC#CC(=O)N[C@H]1CCCN(c2c3c(C)c(C)[nH]c3c(C(N)=O)cc2F)C1	Branebrutinib	['Branebrutinib', 'BMS-986195', '1912445-55-6', '(S)-4-(3-(but-2-ynamido)piperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide', '7LBRZUYSHU', 'Branebrutinib [USAN]', 'BMS986195', '4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide', 'Branebrutinib (USAN)', '1H-Indole-7-carboxamide, 5-fluoro-2,3-dimethyl-4-((3S)-3-((1-oxo-2-butyn-1-yl)amino)-1-piperidinyl)-', '4-((3S)-3-(But-2-ynamido)piperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide', '4-[(3S)-3-(but-2-ynamido)piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide', 'UNII-7LBRZUYSHU', 'BRANEBRUTINIB [INN]', 'BRANEBRUTINIB [WHO-DD]', 'GTPL9869', 'CHEMBL4297674', 'SCHEMBL17699728', 'Branebrutinib (BMS-986195)', 'C20H23FN4O2', 'VJPPLCNBDLZIFG-ZDUSSCGKSA-N', 'BDBM164638', 'BDBM166759', 'BCP29496', 'EX-A2720', 'MFCD31631584', 'NSC807627', 's8832', 'WHO 11026', 'AKOS037649047', 'DB15347', 'NSC-807627', 'AC-31535', 'BS-16393', 'BMS986195; BMS986195', 'HY-112161', 'CS-0043577', 'Example 223 [US20160115126A1]', 'D11478', 'EN300-2007801', 'US9688629, 123', 'US9688629, 223', 'Q50825082', '4-((3S)-3-(2-Butynoylamino)-1-piperidinyl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide', '(S)-4-(3-(2-BUTYNOYLAMINO)PIPERIDIN-1-YL)-5-FLUORO-2,3-DIMETHYL-1H-INDOLE-7-CARBOXAMIDE', '4-((3S)-3-(2-BUTYNOYLAMINO)-1-PIPERIDINYL)-5-FLUORO-2,3-DIMETHYL-1HINDOLE-7-CARBOXAMIDE', 'Branebrutinib', 'Branebrutinib', '1912445-55-6']	370.180504	1.1578800000000005	both	mcebio	pluskal_mce_1D1_P3_id
SMFFZOQLHYIRDA-UHFFFAOYSA-N	SMFFZOQLHYIRDA	COc1c(OC)cc(O)cc1	COc1c(OC)cc(O)cc1	3,4-DIMETHOXYPHENOL	['3,4-DIMETHOXYPHENOL', '2033-89-8', 'Phenol, 3,4-dimethoxy-', '3,4-Bis(methyloxy)phenol', '4-Hydroxyveratrole', '3,4-dimethoxy phenol', '38B43WCU83', 'MFCD00008390', 'NSC-140927', 'UNII-38B43WCU83', '3,4-dimethoxyphel', 'EINECS 217-995-4', 'NSC140927', '3,4,dimethoxyphenol', 'Phenol,4-dimethoxy-', 'NSC 140927', '3,4-dimethoxy-phenol', '3, 4-dimethoxy phenol', '3 pound not4-dimethoxyphenol', '3,4-Dimethoxyphenol, 97%', 'SCHEMBL119396', '1-hydroxy-3,4-dimethoxybenzene', 'DTXSID7062112', 'CS-B1823', 'HY-N1780', 'STR06225', 'AKOS005146109', 'AC-3793', 'AM61832', 'PD158071', 'SY017636', 'TS-02054', 'DB-031011', 'A4425', 'D3221', 'NS00026588', 'EN300-91592', 'AE-508/42302277', 'Q-101910', 'Q27256773', 'Z1255434752', 'FT-0614348', 'ACT11670', '3,4-DIMETHOXYPHENOL', '3,4-Dimethoxyphenol', '2033-89-8']	154.062994	0.02217	missing	mcebio	pluskal_mce_1D1_P3_id
IKENVDNFQMCRTR-UHFFFAOYSA-N	IKENVDNFQMCRTR	Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1	Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1	Conivaptan	"['Conivaptan', '210101-16-9', 'Conivaptan [INN]', 'YM087', 'Conivaptan (INN)', 'CHEBI:681850', '0NJ98Y462X', 'UNII-0NJ98Y462X', ""4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide"", 'N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide', 'DTXSID80175220', ""[1,1'-Biphenyl]-2-carboxamide, N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-"", ""(1,1'-biphenyl)-2-carboxamide, N-(4-((4,5-dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)-"", ""(1,1'-Biphenyl)-2-carboxamide, N-(4-(4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)-"", ""4''-((4,5-dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide"", 'N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide', 'conivaptanum', 'N-(4-((2-methyl-4,5-dihydroimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)biphenyl-2-carboxamide', 'CONIVAPTAN [MI]', 'CONIVAPTAN [VANDF]', 'CHEMBL1755', 'CONIVAPTAN [WHO-DD]', 'SCHEMBL49815', 'GTPL2203', 'DTXCID3097711', 'BDBM85095', 'C03XA02', 'IKENVDNFQMCRTR-UHFFFAOYSA-N', 'HMS3745C21', 'BCP07817', 'PDSP1_001735', 'PDSP2_001718', 'AKOS015917893', 'AKOS027326517', 'CAS_151171', 'DB00872', 'NSC_151171', 'NCGC00345881-02', 'NCGC00345881-03', 'NCGC00345881-04', 'NCGC00345881-05', 'AC-30626', 'AM20090722', 'NS00070666', 'D07748', 'AB01565868_02', 'EN300-6481317', 'L001073', 'L001531', 'Q5161126', 'Z2588038959', ""4'-[(2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepin-6-yl)carbonyl]-2-phenylbenzanilide"", ""N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0,2,6]tetradeca-1(10),2(6),3,11,13-pentaene-9-carbonyl}phenyl)-[1,1'-biphenyl]-2-carboxamide"", 'N-[4-({4-methyl-3,5,9-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,11,13-pentaen-9-yl}carbonyl)phenyl]-2-phenylbenzamide', 'N-[4-(2-methyl-4, 5-dihydro-3H-imidazo[4, 5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide', 'N-[4-(2-methyl4,5-dihydro-3H-imidazo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide', ""N-[4-[(4,5-Dihydro-2-methylimidazo[4,5-d][benzazepin-6(1H)-yl)carbonyl]phenyl-[1,1'-biphenyl]-2-carboxamide hydrochloride"", 'YM 087', 'DB-066404', 'FT-0724257', '168626-94-6', 'Conivaptan (hydrochloride)', 'Conivaptan hydrochloride', 'Conivaptan HCl', 'Vaprisol', 'CI-1025', 'Conivaptan hydrochloride [USAN]', 'YM-087', '8626-94-6', 'N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide hydrochloride', 'Conivaptan HCl (Vaprisol)', 'CHEBI:31430', '75L57R6X36', ""(1,1'-Biphenyl)-2-carboxamide, N-(4-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)-, monohydrochloride"", ""[1,1'-Biphenyl]-2-carboxamide, N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-, hydrochloride (1:1)"", ""4'-((4,5-Dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide monohydrochloride"", ""N-(4-(2-methyl-1,4,5,6-tetrahydrobenzo[b]imidazo[4,5-d]azepine-6-carbonyl)phenyl)-[1,1'-biphenyl]-2-carboxamide hydrochloride"", 'N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride', ""4'-[(2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepin-6-yl)-carbonyl]-2-phenylbenzanilide monohydrochloride"", 'N-[4-({4-methyl-3,5,9-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2(6),4,10,12-pentaen-9-yl}carbonyl)phenyl]-2-phenylbenzamide hydrochloride', 'SMR004701209', 'UNII-75L57R6X36', 'Vaprisol (TN)', 'MLS006010030', 'MLS006010233', 'SCHEMBL387232', 'CONIVAPTAN HCL [VANDF]', 'CHEMBL1201108', 'DTXSID70168585', 'Vaprisol, Conivaptan hydrochloride', 'BCP28426', 'EX-A1128', 'Conivaptan hydrochloride (JAN/USAN)', 'CONIVAPTAN HYDROCHLORIDE [MI]', 'HY-18347A', 'MFCD00945712', 'CONIVAPTAN HYDROCHLORIDE [JAN]', 'AKOS015994583', 'AKOS025401635', 'CCG-269940', 'CS-2015', 'FE-0225', 'CONIVAPTAN HYDROCHLORIDE [MART.]', 'CONIVAPTAN HYDROCHLORIDE [WHO-DD]', 'AC-23918', ""N-[4-[(4,5-Dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-[1,1'-Biphenyl]-2-carboxamide Hydrochloride"", 'DB-064699', 'AM20090724', 'FT-0657174', 'SW219215-1', 'CONIVAPTAN HYDROCHLORIDE [ORANGE BOOK]', 'D01236', 'A810997', 'J-010472', 'Q27114306', ""4''-((4,5-DIHYDRO-2-METHYLIMIDAZO(4,5-D)(1)BENZAZEPIN-6(1H)-YL)CARBONYL)-2-BIPHENYLCARBOXANILIDE MONOHYDROCHLORIDE"", ""4'-[(2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepin-6-yl)carbonyl]-2-phenylbenzanilide hydrochloride"", ""N-(4-(2-methyl-1,4,5,6-tetrahydrobenzo[b]imidazo[4,5-d]azepine-6-carbonyl)phenyl)-[1,1'-biphenyl]-2-carboxamidehydrochloride"", 'N-[4-(2-methyl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride', 'N-[4-[(4,5-Dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-[1,1?-Biphenyl]-2-carboxamide Hydrochloride', 'N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide hydrochloride', 'Conivaptan', 'Conivaptan (hydrochloride)', '168626-94-6']"	498.205576	4.767220000000004	both	mcebio	pluskal_mce_1D1_P3_id
DYDCPNMLZGFQTM-UHFFFAOYSA-N	DYDCPNMLZGFQTM	Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F	Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F	Delafloxacin	['Delafloxacin', '189279-58-1', 'ABT-492', 'Baxdela', 'WQ-3034', '1-(6-AMINO-3,5-DIFLUOROPYRIDIN-2-YL)-8-CHLORO-6-FLUORO-7-(3-HYDROXYAZETIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID', 'ABT492', 'Abt 492', 'RX-3341', 'Delafloxacinum', 'Quofenix', '1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid', '3-Quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-', 'Abbott 492', 'Delafloxacin [USAN]', 'UNII-6315412YVF', '6315412YVF', 'DTXSID40172331', 'Delafloxacin (USAN)', '1-(6-amino-3,5-difluoro-2-pyridyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-quinoline-3-carboxylic acid', 'Delafloxacin [USAN:INN]', 'delafloxacine', 'delafloxacino', 'DelafloxacinABT-492', 'DELAFLOXACIN [MI]', 'DELAFLOXACIN [INN]', 'DELAFLOXACIN [WHO-DD]', 'SCHEMBL294694', 'CHEMBL2105637', 'DTXCID9094822', 'GTPL10799', 'AMY4217', 'Delafloxacin, >=98% (HPLC)', 'J01MA23', 'DYDCPNMLZGFQTM-UHFFFAOYSA-N', 'EX-A2331', 'BDBM50560872', 's1553', 'AKOS027270087', 'CS-1478', 'DB11943', 'SB16746', 'WQ 3034', 'NCGC00390187-01', 'NCGC00390187-02', 'AC-30739', 'AS-75147', 'HY-14814', 'Delafloxacin 100 microg/mL in Acetonitrile', 'FT-0697895', 'NS00069345', 'C73623', 'D09330', 'EN300-7380878', 'RX-3341; WQ-3034; ABT492; Delafloxacin', 'ABT-492(Delafloxacin, RX-3341, WQ-3034)', 'A-319492', 'Q5253067', '189279-58-1, 339591-82-1 (sodium salt)', '1-(6-amino-3,5-difluoropyridine-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidine-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'TE9', '352458-37-8', 'Delafloxacin (meglumine)', 'Delafloxacin meglumine', 'RX-3341 meglumine', 'WQ-3034 meglumine', 'Delafloxacin meglumine [USAN]', 'N7V53U4U4T', 'ABT-492 meglumine', 'Delafloxacin meglumine (USAN)', 'Delafloxacin meglumine (ABT492 meglumine; RX-3341 meglumine; WQ-3034 meglumine)', '1-Deoxy-1-(methylamino)-D-glucitol 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate (salt)', 'D-Glucitol, 1-deoxy-1-(methylamino)-, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-3-quinolinecarboxylate (salt)', '1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', 'Baxdela (TN)', 'ABT492 meglumine', 'C25H29ClF3N5O9', 'SCHEMBL300983', 'CHEMBL2105638', 'DTXSID90188740', 'DELAFLOXACIN MEGLUMINE [MI]', '(2R,3R,4R,5S)-2,3,4,5-Tetrahydroxy-6-(methylamino)hexyl 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquin', 'EX-A3992', 'HY-14814A', 's4488', 'WQ-3034 AND ABT-492', 'AKOS025404885', 'CS-1479', 'DELAFLOXACIN MEGLUMINE [WHO-DD]', 'AC-36496', 'BS-16614', 'DELAFLOXACIN MEGLUMINE [ORANGE BOOK]', 'ABT-492;RX-3341;WQ-3034;Baxdela', 'D09331', 'D70784', 'A874684', 'Q27284685', '(2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentaol 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate', '(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentaol 8-chloro-1-(3,5-difluoro-6-imino-1,6-dihydropyridin-2-yl)-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate', 'ABT492 meglumine; RX-3341 meglumine; WQ-3034 meglumine', 'Delafloxacin', 'Delafloxacin (meglumine)', '352458-37-8']	440.049917	1.3832300000000006	negative	mcebio	pluskal_mce_1D1_P3_id
NVDZRSWQWPPKAI-GNQYTXSHSA-N	NVDZRSWQWPPKAI	C=C1C(O)CC2C(C=C(C)C(=O)C3(O)CC(C)C(O)C3C1O)C2(C)C	C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C	7beta-Hydroxylathyrol	['7beta-Hydroxylathyrol', '34208-98-5', '7-beta-Hydroxylathyrol', '7|A-Hydroxylathyrol', '7-Hydroxylathyrol', '(1aR,4aR,6S,7S,7aR,8R,10R,11aS,E)-4a,7,8,10-Tetrahydroxy-1,1,3,6-tetramethyl-9-methylene-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4H-cyclopenta[a]cyclopropa[f][11]annulen-4-one', 'HY-N1484', 'CCG-268033', 'CS-6027', 'NCGC00169027-01', 'PD078513', 'F16247', 'MFCD30537534', '(1aR,2E,4aR,7aR,11aS)-1,1a,4,4a,5,6,7,7a,8,10,11,11a-Dodecahydro-1,1,3,6alpha-tetramethyl-4-oxo-9-methylene-9H-cyclopenta[a]cyclopropa[f]cycloundecene-4aalpha,7alpha,8beta,10alpha-tetrol', '7beta-Hydroxylathyrol', '7beta-Hydroxylathyrol', '34208-98-5']	350.209324	1.2036999999999998	negative	mcebio	pluskal_mce_1D1_P4_id
DMUAPQTXSSNEDD-QALJCMCCSA-N	DMUAPQTXSSNEDD	CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC	CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC	midecamycin	"['midecamycin', 'Rubimycin', 'Espinomycin A', 'Platenomycin B1', 'Turimycin P3', 'Normicina', 'Myoxam', '35457-80-8', 'Mydecamycin', 'Medecamycin A1', 'Macropen', 'Midecamycin A1', 'Medemycin A1', 'Momicine', 'Medemycin', 'Mydecamycin A1', 'Leucomycin V, 3,4B-dipropanoate', 'Antibiotic SF 837', 'N34Z0Y5UH7', 'DTXSID5045463', 'SF 837', 'sf-837', 'Madecacine', 'Midecamicina', 'Midecamycine', 'Midecamycinum', 'YL 704 B1', 'Macro-Dil', 'Antibiotic SF-837', 'Turimycin P(sub 3)', 'Midecamycin A(sub 1)', 'Antibiotic SF 837 A1', 'Antibiotic YL 704 B1', 'Midecamycine [INN-French]', 'Midecamycinum [INN-Latin]', 'NSC 154011', 'Midecamicina [INN-Spanish]', 'UNII-N34Z0Y5UH7', 'Midecamycin [INN:DCF:JAN]', 'Midecamycin,(S)', 'NSC-154011', 'Medemycin (TN)', 'NCGC00016830-01', 'EINECS 252-578-0', 'CAS-35457-80-8', 'Midecamycin (>85%)', 'MIDECAMYCIN [INN]', 'MIDECAMYCIN [JAN]', 'Midecamycin (JP17/INN)', 'MIDECAMYCIN [MART.]', 'MIDECAMYCIN [WHO-DD]', 'MIDECAMYCIN A1 [MI]', 'SCHEMBL141581', 'CHEMBL444963', 'DTXCID3025463', 'CHEBI:31845', '(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-(((2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-(((2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl)oxy)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propionate', 'HY-B1908', 'Tox21_110635', 's5560', 'AKOS022185298', 'CCG-270507', 'CS-5909', 'DB13456', 'Leucomycin V, 3,4(sup B)-dipropanoate', 'NS00029862', 'D01339', 'H10500', 'Midecamycin), Antibiotic for Culture Media Use Only', 'Q2636110', 'W-106669', 'Z2583154301', 'Espinomycin A;Medecamycin A1;Platenomycin B1;Rubimycin;Turimycin P3', ""7-(Formylmethyl)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranoside 4',4''-dipropionate (ester)"", ""7-(Formylmethyl)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranoside 4',4'-dipropionate (ester)"", 'ACT02621', 'SF-837; Antibiotic SF-837', 'midecamycin', 'Midecamycin', '35457-80-8']"	813.45107	2.7674000000000056	positive	mcebio	pluskal_mce_1D1_P4_id
QASPDWZDKLUOPO-RMKNXTFCSA-N	QASPDWZDKLUOPO	Nc1ccc(C=Cc2nc(C(=O)O)ccc2)cc1	Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1	115453-99-1	['115453-99-1', 'CB-7921220', 'CB7921220', '6-(4-Aminostyryl)picolinic acid', '6-[2-(4-Aminophenyl)vinyl]-2-pyridinecarboxylic acid', '1134674-58-0', '6-[(E)-2-(4-aminophenyl)ethenyl]pyridine-2-carboxylic acid', '6-[(1E)-2-(4-aminophenyl)ethenyl]pyridine-2-carboxylic acid', 'SCHEMBL11887657', 'EX-A4219', '(E)-6-(4-Aminostyryl)picolinicacid', '(E)-6-(4-Aminostyryl)picolinic acid', 'AKOS037648552', 'CS-6954', 'BS-14571', 'HY-101862', 'C71494', 'A907150', 'SR-01000286452', 'SR-01000286452-1', '115453-99-1', 'CB-7921220', '115453-99-1']	240.089878	1.98766	positive	mcebio	pluskal_mce_1D1_P4_id
HUFOZJXAKZVRNJ-UHFFFAOYSA-N	HUFOZJXAKZVRNJ	C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1	C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1	Rociletinib	['Rociletinib', '1374640-70-6', 'CO-1686', 'AVL-301', 'CNX-419', 'N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide', 'CO-1686 (AVL-301)', 'Rociletinib (CO-1686)', 'CS-1631', '72AH61702G', 'N-(3-((2-((4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)prop-2-enamide', 'Rociletinib (CO-1686, AVL-301)', 'N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide', 'Rociletinib [USAN:INN]', 'CO 1686', 'UNII-72AH61702G', 'N-(3-{[2-{[4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide', 'CO1686', 'Rociletinib [USAN]', 'ROCILETINIB [INN]', 'CO-1686(Rociletinib)', 'Rociletinib (USAN/INN)', 'Rociletinib; CO-1686', 'ROCILETINIB [WHO-DD]', 'GTPL7966', 'SCHEMBL4177736', 'CHEMBL3545308', 'AMY9218', 'EX-A228', 'HUFOZJXAKZVRNJ-UHFFFAOYSA-N', 'BDBM149404', 'DTXSID801025958', 'HMS3653G08', 'BCP07085', 'MFCD26793864', 'NSC779405', 'NSC783605', 'NSC800872', 's7284', 'AKOS025401943', 'AKOS032949985', 'CCG-270031', 'DB11907', 'NSC-779405', 'NSC-783605', 'NSC-800872', 'SB16488', 'NCGC00386293-08', 'AC-27467', 'AS-17009', 'HY-15729', 'US8975249, I-4', 'FT-0696686', 'NS00073137', 'SW219475-1', 'D10858', 'Q27088606', '2-PROPENAMIDE, N-(3-((2-((4-(4-ACETYL-1-PIPERAZINYL)-2-METHOXYPHENYL)AMINO)-5-(TRIFLUOROMETHYL)-4-PYRIMIDINYL)AMINO)PHENYL)-', 'N-[3-[[2-[[4-(4-Acetyl-1-piperazinyl)-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-2-propenamide', 'DA-34963', 'CO-1686; AVL-301; CNX-419', 'Rociletinib', 'Rociletinib', '1374640-70-6']	555.220572	1.98342	both	mcebio	pluskal_mce_1D1_P4_id
NNPBSITXCGPXJC-UHFFFAOYSA-N	NNPBSITXCGPXJC	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1	kobe2602	['kobe2602', '454453-49-7', 'kobe-2602', '2-[2,6-Dinitro-4-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)hydrazinecarbothioamide', '2-(2,6-dinitro-4-(trifluoromethyl)phenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide', 'Kobe 2602', 'NNPBSITXCGPXJC-UHFFFAOYSA-N', 'SCHEMBL15443887', 'EX-A369', 'BCP09425', 'MFCD04109605', 's6527', '1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea', 'AKOS025405250', 'AC-35225', 'AS-16791', 'HY-15717', '2-(2,6-dinitro-4-(trifluoromethyl)phenyl)-n-(4-fluorophenyl)hydrazine-1-carbothioamide', '3-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}-1-(4-fluorophenyl)thiourea', 'kobe2602', 'Kobe2602', '454453-49-7']	419.031138	2.3972500000000005	negative	mcebio	pluskal_mce_1D1_P4_id
QLPHOXTXAKOFMU-WBVHZDCISA-N	QLPHOXTXAKOFMU	CNc1nc(-c2cc3c(cc2)c(N)n[nH]3)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1	CNc1nc(-c2cc3c(cc2)c(N)n[nH]3)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1	GSK2334470	['GSK2334470', '1227911-45-6', 'GSK 2334470', 'GSK-2334470', '(3S,6R)-1-[6-(3-Amino-1H-indazol-6-yl)-2-(methylamino)-4-pyrimidinyl]-N-cyclohexyl-6-methyl-3-piperidinecarboxamide', 'QB5BF4GJ87', '(3S,6R)-1-(6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl)-N-cyclohexyl-6-methylpiperidine-3-carboxamide', 'CHEMBL1765740', '(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide', '(3S,6R)-1-(6-(3-Amino-1H-indazol-6-yl)-2-(methylamino)-4-pyrimidinyl)-N-cyclohexyl-6-methyl-3-piperidinecarboxamide', '3-Piperidinecarboxamide, 1-(6-(3-amino-1H-indazol-6-yl)-2-(methylamino)-4-pyrimidinyl)-N-cyclohexyl-6-methyl-, (3S,6R)-', '3-Piperidinecarboxamide, 1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)-4-pyrimidinyl]-N-cyclohexyl-6-methyl-, (3S,6R)-', 'QLPHOXTXAKOFMU-WBVHZDCISA-N', 'UNII-QB5BF4GJ87', 'MLS006011255', 'GTPL8008', 'SCHEMBL1317022', 'PDK1 inhibitor GS2334470', 'CHEBI:91465', 'DTXSID40673111', 'EX-A1544', 'BDBM50341243', 'NSC759658', 's7087', 'AKOS024458000', 'CCG-269373', 'CS-0917', 'NSC-759658', 'GSK2334470?', 'AC-32824', 'AS-16973', 'HY-14981', 'SMR004703010', 'SW219485-1', 'C71892', 'GSK2334470, >=98% (HPLC)', 'J-004855', 'BRD-K70642949-001-01-1', 'Q27077885', 'GSK 2334470;GSK-2334470', 'GSK2334470', 'GSK2334470', '1227911-45-6']	462.285558	1.7473299999999998	both	mcebio	pluskal_mce_1D1_P4_id
JQFZHHSQMKZLRU-IUCAKERBSA-N	JQFZHHSQMKZLRU	NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)O	NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O	Arginyllysine	['Arginyllysine', 'Arg-Lys', 'L-Lysine, L-arginyl-', '40968-46-5', 'H-Arg-Lys-OH', 'Arginyl-Lysine', 'L-arginyl-L-lysine', 'CHEMBL380024', 'CHEBI:73816', '(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid', 'RK dipeptide', 'R-K Dipeptide', 'L-Arg-L-Lys', 'Arginine Lysine dipeptide', 'Arginine-Lysine dipeptide', 'SCHEMBL1067832', 'DTXSID80423793', 'RK', 'BDBM50188520', 'AKOS028112396', 'HY-126487', 'CS-0104925', 'Q27144132', 'L-Arg-L-Lys-OH', 'H-Arg-Lys-OH (TFA)', 'HY-126487A', 'MS-27239', 'CS-0105159', 'H-Arg-Lys-OH TFA (40968-46-5 free base)', 'Arginyllysine', 'H-Arg-Lys-OH (TFA)', None]	302.206639	-1.934299999999996	both	mcebio	pluskal_mce_1D1_P4_id
HXTGXYRHXAGCFP-OAQYLSRUSA-N	HXTGXYRHXAGCFP	COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC	COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC	Volinanserin	"['Volinanserin', '139290-65-6', 'Mdl 100907', 'MDL-100907', 'M100907', '(R)-(2,3-Dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol', 'Volinanserin [INN]', 'MDL100907', 'MDL100.907', 'MDL-100,907', '(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol', 'CHEMBL74355', 'EW71EE171J', 'DTXSID6047363', 'M-100907', 'MDL-100.907', '(R)-(2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol', '4-Piperidinemethanol, alpha-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-, (alphaR)-', 'Mdl 100,907', 'UNII-EW71EE171J', 'C22H28FNO3', '(R)-(+)-ALPHA-(2,3-DIMETHOXYPHENYL)-1-[2-(4-FLUORO-PHENYL)ETHYL]-4-PIPERIDINE METHANOL', 'Serotonin 5-HT2 Receptor Antagonists', 'alpha-(2,3-Dimethoxyphenyl)-1-(2-(4-fluorophenylethyl))-4-piperidine methanol', 'GTPL185', 'SCHEMBL675164', 'DTXCID4027363', '(2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol', 'HXTGXYRHXAGCFP-OAQYLSRUSA-N', 'EX-A3509', 'Tox21_300244', 'BDBM50095027', 'HB1780', 'MFCD00909060', 'AKOS022180892', '(R)-(2,3-dimethoxyphenyl)(1-(2-(4-fluorophenyl)ethyl)piperidin-4-yl)methanol', 'NCGC00247964-01', 'NCGC00254173-01', 'AC-36402', 'AS-35103', 'HY-14940', 'CAS-139290-65-6', 'CS-0003646', 'S0313', 'M100907, >=98% (HPLC)', 'A886060', 'MDL 100907, (R)-(+)-', 'M 100907', 'Q7940202', '(R)-(1-(4-fluorophenethyl)piperidin-4-yl)(2,3-dimethoxyphenyl)methanol', '(R)-(+)-?-(2,3-Dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperinemethanol', '(R)-(2,3-Dimethoxyphenyl)-(1-(2-p-fluorophenylethyl)-piperidine-4-yl)-methanol', '(R)-alpha-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidinemethanol', '4-Piperidinemethanol, alpha-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-, (+)-', '(2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol (M 100907)', '(2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol(MDL 100907)', ""(R)-(+)-<span class='symbol'>alpha</span>-(2,3-Dimethoxyphenyl)-1-[2 -(4-fluorophenyl)ethyl]-4-piperinemethanol"", '4-PIPERIDINEMETHANOL, .ALPHA.-(2,3-DIMETHOXYPHENYL)-1-(2-(4-FLUOROPHENYL)ETHYL)-, (.ALPHA.R)-', '4-PIPERIDINEMETHANOL, ALPHA-(2,3-DIMETHOXYPHENYL)-1-(2-(4-FLUOROPHENYL)ETHYL)-, (R)-', 'MDL 100009', 'MDL100907; M 100907', 'Volinanserin', 'Volinanserin', '139290-65-6']"	373.205322	2.796760000000001	positive	mcebio	pluskal_mce_1D1_P4_id
MGSKVZWGBWPBTF-UHFFFAOYSA-N	MGSKVZWGBWPBTF	NCCc1ccc(S(=O)(=O)F)cc1	NCCc1ccc(S(=O)(=O)F)cc1	4-(2-Aminoethyl)benzenesulfonyl fluoride	['4-(2-Aminoethyl)benzenesulfonyl fluoride', '34284-75-8', 'AEBSF', '4-(2-Aminoethyl)benzenesulfonylfluoride', '4-(2-aminoethyl)benzene-1-sulfonyl fluoride', 'Benzenesulfonyl fluoride, 4-(2-aminoethyl)-', 'F5D36L5354', 'AES', '4-beta-Aminoethylbenzolsulfofluoride', 'CHEMBL1256178', 'SR-01000075690', 'ABSF', 'Lopac-A-8456', 'Lopac0_000132', 'SCHEMBL77781', 'CHEMBL1096339', 'UNII-F5D36L5354', 'DTXSID40187844', 'BDBM50398077', 'CCG-204227', 'DB07347', 'SDCCGSBI-0050120.P002', 'NCGC00015097-01', 'NCGC00015097-02', 'NCGC00015097-03', 'NCGC00015097-12', 'NCGC00162071-01', 'PD005322', 'NS00015316', '[4-(2-Aminoethyl)-benzenesulphonyl fluoride]', 'G22633', 'EN300-1581783', 'Q290992', 'BENZENESULFONYL FLUORIDE, P-(2-AMINOETHYL)-', 'SR-01000075690-6', '4-(2-aminoethyl)phenylsulfonylfluoride', '30827-99-7', 'AEBSF (hydrochloride)', '4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride', 'AEBSF HCl', 'AEBSF hydrochloride', 'Pefabloc SC', 'Pefabloc', '4-(2-Aminoethyl)benzene-1-sulfonyl fluoride hydrochloride', '4-(2-Aminoethyl)benzenesulphonyl fluoride hydrochloride', 'MFCD00132962', '4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride', 'Benzenesulfonyl fluoride, 4-(2-aminoethyl)-, hydrochloride', 'DHA6VL95HL', '30827-99-7 (HCl)', '4-(2-Aminoethyl)benzenesulfonyl fluoride, HCl', 'Benzenesulfonyl fluoride, 4-(2-aminoethyl)-, hydrochloride (1:1)', '4-(2-aminoethyl) benzenesulfonyl fluoride hydrochloride', 'AEBSF, Hydrochloride', 'AEBSF.HCl', 'AEBSF-hydrochloride', 'UNII-DHA6VL95HL', 'EU-0100132', 'SCHEMBL25973', 'MLS002153464', 'AEBSF HCl Biochemistry grade', '4-(2-Aminoethyl)benzenesulfonylfluoridehydrochloride', '4-(2-aminoethyl)benzenesulfonyl fluoride,hydrochloride', 'DTXSID60184830', 'BCP32155', 'EX-A2487', 'Tox21_500132', 'NSC727364', 'PC5642', 'Pefabloc(R) SC, analytical standard', 's7378', 'AKOS015847774', 'CCG-207883', 'FS-5456', 'LP00132', 'NSC 727364', 'NSC-727364', 'NCGC00093623-01', 'NCGC00260817-01', 'AC-36097', 'HY-12821', 'SMR001230821', 'SY007034', 'DB-047913', '2-AMINOETHYLPHENYLSULFONEHYDROCHLORIDE', 'FT-0616512', 'SW219355-1', '4-(2-Aminoethyl)Benzenesulfonyl Fluoride HCl', 'A 8456', 'A-5440', 'A14270', 'M01245', 'P-1195', 'T70748', 'EN300-6762645', 'Pefabloc, Antibiotic for Culture Media Use Only', 'A820639', '(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride', 'SR-01000075690-1', '4-(2-aminoethyl)-benzenesulfonylfluoride hydrochloride', '4-(2-aminoethyl)benzenesulfonyl fluoride;hydrochloride', 'Z1741982548', 'Benzenesulfonyl fluoride, p-(2-aminoethyl)-, hydrochloride', 'Pefabloc(R) SC, certified reference material, TraceCERT(R)', '4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride, >=97%', '4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE HCL [FOR BIOCHEMICAL RESEARCH]', '4-(2-aminoethyl)benzenesulfonyl fluoride hydrochloride [for biochemical research]', '4-(2-Aminoethyl)benzenesulfonyl fluoride', 'AEBSF (hydrochloride)', '30827-99-7']	203.041628	0.6832800000000001	positive	mcebio	pluskal_mce_1D1_P4_id
TYMFFISSODJRDV-UHFFFAOYSA-N	TYMFFISSODJRDV	CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1	CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1	KDU691	['KDU691', '1513879-19-0', 'N-(4-chlorophenyl)-N-methyl-3-[4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide', 'CHEMBL3325608', 'N-(4-chlorophenyl)-N-methyl-3-(4-(methylcarbamoyl)phenyl)imidazo[1,2-a]pyrazine-6-carboxamide', 'SCHEMBL15717646', 'GTPL11863', 'KDU691?', 'TYMFFISSODJRDV-UHFFFAOYSA-N', 'BCP29881', 'EX-A3244', 'KDU-691; KDU 691', 'BDBM50550963', 's6574', 'AKOS032947070', 'NCGC00356154-01', 'BS-52176', 'HY-12912', 'CS-0012775', 'F82054', 'A17066', 'KDU691', 'KDU691', '1513879-19-0']	419.114902	2.6016400000000006	both	mcebio	pluskal_mce_1D1_P4_id
RJZREMJRJAYQCL-UHFFFAOYSA-N	RJZREMJRJAYQCL	Oc1cc2c(cc1)nc(CN1CCC(Cc3ccccc3F)CC1)[nH]2	Oc1cc2c(cc1)nc(CN1CCC(Cc3ccccc3F)CC1)[nH]2	CHEMBL68134	['CHEMBL68134', 'SCHEMBL5239112', 'SCHEMBL8318192', 'BDBM50474789', 'NCGC00379098-01', '700878-19-9', 'NMDA-IN-1', '2-((4-(2-fluorobenzyl)piperidin-1-yl)methyl)-1H-benzo[d]imidazol-5-ol hydrochloride', 'EX-A7244', 'HY-12962', '2-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol;hydrochloride', 'CHEMBL68134', 'NMDA-IN-1', '700878-19-9']	339.174691	2.862050000000001	positive	mcebio	pluskal_mce_1D1_P5_id
SAQUSDSPQYQNBG-UHFFFAOYSA-N	SAQUSDSPQYQNBG	O=Nc1c(-c2c(O)[nH]c3c2ccc(Br)c3)[nH]c2ccccc12	O=Nc1c(-c2c(O)[nH]c3c2ccc(Br)c3)[nH]c2ccccc12	667463-62-9	"['667463-62-9', 'BIO', ""6-BROMOINDIRUBIN-3'-OXIME"", 'GSK-3 Inhibitor IX', '6BIO', '6-bromoindirubin-3-oxime', 'GSK 3 Inhibitor IX', '6-BIO', ""(2'Z,3'E)-6-Bromoindirubin-3'-oxime"", 'GSK 3B Inhibitor IX', '6BIO cpd', 'GSK 3 IX', 'MLS 2052', ""(2Z,3E)-6-Bromoindirubin-3'-oxime"", 'CHEMBL243555', '710323-58-3', 'CHEBI:86290', ""(2Z,3E)-6'-Bromo-3-(hydroxyimino)-[2,3'-biindolinylidene]-2'-one"", 'MLS-2052', 'MFCD08705318', ""(2Z,3E)-6'-bromo-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime"", ""(3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME"", 'BRW', ""(2E,3E)-6'-bromo-3-(hydroxyimino)-[2,3'-biindolinylidene]-2'-one"", 'C16H10BrN3O2', 'GSK-3-inhibitor-IX', '1uv5', ""6-bromo-indirubin-3'oxime"", 'BIO; 6-BIO', ""6-bromoindirubin-3''-oxime"", 'MLS001074886', 'SCHEMBL470802', 'CHEMBL355496', 'GTPL5974', 'SCHEMBL4997980', 'SCHEMBL8246737', '6-bromo-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol', 'CHEMBL2178734', 'SCHEMBL14088703', 'SCHEMBL15565919', 'SCHEMBL21067440', 'SCHEMBL23042946', 'CHEBI:91343', 'DTXSID60648023', 'EX-A689', 'HMS2230G20', 'HMS3229G18', 'HMS3262K08', 'HMS3265E19', 'HMS3265E20', 'HMS3265F19', 'HMS3265F20', 'HMS3374K01', 'HMS3413H16', 'HMS3648C22', 'HMS3653G17', 'HMS3677H16', 'BCP07234', 'BIO, >=98% (HPLC)', 'Tox21_500773', 'BDBM50012188', 'BDBM50191406', 'BDBM50526697', 'HB1259', 'HSCI1_000232', 'NSC737347', 'NSC745931', 's7198', 'AKOS024457468', 'AKOS026750263', 'AKOS030238964', 'AKOS032947350', 'CCG-101292', 'CCG-208082', 'CS-3360', 'DB03444', 'KIN001-043', 'LP00773', 'NSC-737347', 'NSC-745931', 'SDCCGSBI-0633754.P001', 'BIO (6-Bromoindirubin-3_acute_-oxime)', 'NCGC00094112-01', 'NCGC00094112-02', 'NCGC00094112-03', 'NCGC00094112-04', 'NCGC00094112-06', 'NCGC00094112-15', 'NCGC00261458-01', 'AC-32731', 'AS-55790', 'BB162775', 'HY-10580', 'PD182864', 'SMR000568408', 'B4006', 'NS00071565', 'SW219792-1', 'K00001', 'MLS-0388607.0001', 'W13430', 'EN300-1692898', 'GSK-3 Inhibitor IX - CAS 667463-62-9', 'A867399', 'SR-01000838093', '6BIO;GSK 3 IX;GSK 3 Inhibitor IX;MLS 2052', 'SR-01000838093-3', 'Q27077902', 'Q27094369', 'Q27163220', 'Z199053426', '6-bromo-3-[3-(hydroxyamino) indol-2-ylidene]-1h-indol-2-one', '6-bromo-3-[3-(hydroxyamino)-2-indolylidene]-1H-indol-2-one', ""(Z)-6'-Bromo-1H,1'H-[2,3']biindolylidene-3,2'-dione 3-oxime"", '(3Z)-6-bromo-3-[(3E)-3-hydroxyiminoindolin-2-ylidene]indolin-2-one', ""(Z)-6''-Bromo-1H,1''H-[2,3'']biindolylidene-3,2''-dione 3-oxime"", ""(Z,3E)-6'-bromo-3-(hydroxyimino)-1',2'-dihydro-1H,3H-[2,3'-biindolyliden]-2'-one"", '6-Bromo-3-[3-(hydroxyamino)-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one', '6-bromo-3-[3-(hydroxyamino)-2H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one', '6-Bromo-3-[3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one', '(3Z)-6-bromo-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one', '6-bromo-3-[(3E)-1,3-dihydro-3-(hydroxyimino)-2H-indol-2-ylidene]-1,3-dihydro-(3Z)-2H-indol-2-one', 'GSK-3 Inhibitor IX (BIO)', '(3Z)-6-bromo-3-[3-(hydroxyamino)indol-2-ylidene]-1H-indol-2-one', 'DA-33591', '2H-Indol-2-one,6-bromo-3-[(3E)-1,3-dihydro-3-(hydroxyimino)-2H-indol-2-ylidene]-1,3-dihydro-,(3Z)-', ""6-Bromoindirubin-3'-oxime; BIO; MLS 2052"", '667463-62-9', 'GSK 3 Inhibitor IX', '667463-62-9']"	354.995639	3.1023200000000006	both	mcebio	pluskal_mce_1D1_P5_id
UEJMNZDIQDULLP-UHFFFAOYSA-N	UEJMNZDIQDULLP	COc1cc2nccc(-c3ccc(CNS(N)(=O)=O)cc3)c2cc1	COc1cc2nccc(-c3ccc(CNS(N)(=O)=O)cc3)c2cc1	Enpp-1-IN-1	['Enpp-1-IN-1', '2289728-58-9', 'UUN28589', 'N-[4-(7-Methoxyquinolin-4-yl)benzyl]sulfamide', '7-methoxy-4-[4-[(sulfamoylamino)methyl]phenyl]quinoline', 'N-[[4-(7-methoxy-4-quinolinyl)phenyl]methyl]-sulfamide', 'SCHEMBL20770893', 'GLXC-25754', 'BCP31852', 'EX-A3619', 'MFCD32263042', 'AKOS037649137', 'MV 658; ABM-8589', 'BS-16683', 'HY-129490', 'CS-0105851', 'D81588', '{[4-(7-methoxyquinolin-4-yl)phenyl]methyl}azanesulfonamide', 'N-{[4-(7-methoxyquinolin-4-yl)phenyl]methyl}aminosulfonamide', 'UUN28589; UUN-28589; UUN 28589; MV 658; MV-658; MV658', 'Enpp-1-IN-1', 'Enpp-1-IN-1', '2289728-58-9']	343.099062	0.8779400000000002	both	mcebio	pluskal_mce_1D1_P5_id
WKNFADCGOAHBPG-UHFFFAOYSA-N	WKNFADCGOAHBPG	CN1CCC(c2c[nH]c3c2cc(O)cc3)CC1	CN1CCC(c2c[nH]c3c2cc(O)cc3)CC1	57477-39-1	['57477-39-1', 'BRL 54443', '3-(1-methylpiperidin-4-yl)-1H-indol-5-ol', 'BRL-54443', 'BRL54443', '5-Hydroxy-3-(1-methylpiperidin-4-yl)-1H-indole', '1H-Indol-5-ol, 3-(1-methyl-4-piperidinyl)-', 'C14H18N2O', 'Q2DH1CHI0Y', '3-(1-METHYL-4-PIPERIDINYL)-1H-INDOL-5-OL', 'UNII-Q2DH1CHI0Y', 'NCGC00015134-01', 'Tocris-1129', 'Lopac-B-173', 'Biomol-NT_000107', 'Lopac0_000207', '5-Hydroxy-3-(1-methylpiperidine-4-yl)-1H-indole', 'BPBio1_001401', 'GTPL3927', 'SCHEMBL3546728', 'CHEMBL1371156', 'CHEBI:92321', 'DTXSID40206089', 'WKNFADCGOAHBPG-UHFFFAOYSA-N', 'BCPP000316', 'HMS3267M18', 'HMS3412K13', 'HMS3651N17', 'HMS3676K13', 'HMS3742M07', 'HMS3884P18', 'BCP02618', 'EX-A2195', 'HB1664', 'MFCD01861184', 's2852', 'AKOS022488633', 'BCP9000451', 'CCG-204302', 'CS-2025', 'GS-6123', 'SB19516', 'SDCCGSBI-0050195.P002', 'NCGC00015134-02', 'NCGC00015134-03', 'NCGC00015134-04', 'NCGC00015134-05', 'NCGC00015134-13', 'NCGC00025019-01', 'NCGC00025019-02', 'NCGC00025019-03', 'AC-32702', 'BM166950', 'HY-13221', 'SW220242-1', '5-Hydroxy-3-(1-Methylpiperidin-4-yl)indole', '3-(1-Methylpiperidin-4-yl)-5-hydroxy-1H-indole', 'A869673', 'L000146', '5-Hydroxy-3-(1-methylpiperidin-4-yl )-1H-indole', 'Q4836379', 'SR-01000075573-3', 'BRD-K17868609-001-02-7', 'HVU', '57477-39-1', 'BRL 54443', '57477-39-1']	230.141913	1.7371599999999998	positive	mcebio	pluskal_mce_1D1_P5_id
LTQYSJKGRPGMPO-UHFFFAOYSA-N	LTQYSJKGRPGMPO	C1Cc2c(C1)c(-c1n[nH]nn1)n[nH]2	C1Cc2c(C1)c(-c1n[nH]nn1)n[nH]2	MK-0354	['MK-0354', '851776-28-8', '3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole', '3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole', '4U62D8JYIQ', 'CHEMBL456145', 'MK 0354', '3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydro-cyclopentapyrazole', 'Cyclopenta(C)pyrazole, 1,4,5,6-tetrahydro-3-(1H-tetrazol-5-yl)-', '3-(1H-TETRAZOL-5-YL)-1,4,5,6-TETRAHYDROCYCLOPENTA(C)PYRAZOLE', 'LTQYSJKGRPGMPO-UHFFFAOYSA-N', 'UNII-4U62D8JYIQ', 'GTPL5784', 'SCHEMBL1875705', 'AMY21687', 'BCP18112', 'BJB77628', 'BDBM50273099', 'CS-4589', 'DB05939', 'NCGC00263122-01', 'NCGC00263122-02', 'HY-13008', 'MS-22941', 'NS00072242', 'A900743', 'Q27086679', '3-(1h-tetrazol-5-yl)-1,4,5,6-tetrahydro-cyclopentapyrazole', '3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole', '3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopentapyrazole', '1934699-08-7', '1,4,5,6-Tetrahydro-3-(1H-tetrazol-5-yl)cyclopenta[c]pyrazole', 'DS-000973', '5-{1H,4H,5H,6H-CYCLOPENTA[C]PYRAZOL-3-YL}-1H-1,2,3,4-TETRAZOLE', 'MK-0354', 'MK-0354', '851776-28-8']	176.081044	-0.4109400000000004	both	mcebio	pluskal_mce_1D1_P5_id
QQRFLGRIDNNARB-UHFFFAOYSA-N	QQRFLGRIDNNARB	CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1	CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1	NBD-557	"['NBD-557', '333352-59-3', ""N-(4-Bromophenyl)-N'-(2,2,6,6-Tetramethylpiperidin-4-Yl)ethanediamide"", ""N'-(4-bromophenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide"", 'N1-(4-Bromophenyl)-N2-(2,2,6,6-tetramethylpiperidin-4-yl)oxalamide', 'N1-(4-bromophenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide', '0LY', 'CHEMBL594768', 'SCHEMBL1287360', 'DTXSID30415047', 'AKOS000345563', 'CS-0527', 'NCGC00390686-01', 'AS-55962', 'HY-76649', 'F84318', 'A923894', 'Q27451209', 'Z274513826', ""N-(4-bromophenyl)-N'-(2,2,6,6-tetramethyl-4-piperidyl)oxamide"", ""Ethanediamide, N-(4-bromophenyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)-"", ""N-(4-Bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)-oxalamide"", 'NBD 557;NBD557', 'STL388689', 'NBD-557', 'NBD-557', '333352-59-3']"	381.105189	2.43239	positive	mcebio	pluskal_mce_1D1_P5_id
DOTGPNHGTYJDEP-UHFFFAOYSA-N	DOTGPNHGTYJDEP	COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1	COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1	Prexasertib	['Prexasertib', '1234015-52-1', 'LY2606368', 'Prexasertib [USAN]', 'LY-2606368', 'Prexasertib (LY2606368)', '5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile', '820NH671E6', '5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile', '5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile', 'LY2606368 mesylate monohydrate', 'UNII-820NH671E6', '5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile', '2-Pyrazinecarbonitrile, 5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)-', '2-Pyrazinecarbonitrile, 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]-', 'PREXASERTIB [INN]', 'Prexasertib (USAN/INN)', 'LY2606368;Prexasertib', 'PREXASERTIB [WHO-DD]', 'GTPL9549', 'SCHEMBL1975451', 'CHEMBL3544911', 'SCHEMBL18989301', 'SCHEMBL19457660', 'EX-A758', 'DOTGPNHGTYJDEP-UHFFFAOYSA-N', 'DTXSID301031326', 'BCP14380', 'BDBM50524300', 'MFCD25977016', 'NSC758257', 'NSC789570', 'AKOS027427007', 'DB12008', 'NSC-758257', 'NSC-789570', 'SB16662', 'NCGC00390643-02', 'NCGC00390643-06', 'AC-35534', 'HY-18174', 'MS-25835', 'DB-100131', 'NS00073091', 'D11206', 'J-690088', 'Q27269284', '5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2- carbonitrile', '5-[[5-[2-(3-Aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]-2-pyrazinecarbonitrile', 'Sodium (2-(3-fluorophenyl)-6-methoxy-4-oxo-1,4-dihydroquinolin-5-yl)phosphonate', 'FT-0700138', 'LY 2606368;LY-2606368;Prexasertib', 'J3.517.082K', 'Prexasertib', 'Prexasertib', '1234015-52-1']	365.160023	0.0974100000000012	both	mcebio	pluskal_mce_1D1_P5_id
WOXKDUGGOYFFRN-KKSFZXQISA-N	WOXKDUGGOYFFRN	CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2cc3c(cc2)OCO3)C1=O	CN1CC(=O)N2[C@@H](c3cc4c(cc3)OCO4)c3c(C[C@H]2C1=O)c1ccccc1[nH]3	ent-Tadalafil	"['ent-Tadalafil', '629652-72-8', 'Tadalafil, (6S,12AS)-', 'Tadalafil, (6S ,12aS)-', 'Tadalafil 6S ,12as enantiomer', 'HZ6QJN0D4Z', 'CHEMBL344855', '(2S,8S)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione', ""(6S ,12As )-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino(1',2':1,6)pyrido(3,4-b )indole-1,4-dione"", ""(6S,12aS)-6-(1,3-Benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione"", ""Pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6S,12aS)-"", 'UNII-HZ6QJN0D4Z', 'Tadalafil impurity B [EP]', '(6S ,12as)-tadalafil', 'ent-IC-351', '(-)-TRANS-TADALAFIL', 'Tadalafil impurity, 6S ,12as diastereomer- [USP]', 'SCHEMBL7440401', 'DTXSID40212165', 'EX-A2847', 'BDBM50134134', 'HY-90009C', 'AKOS030529164', ""(6S,12aS)-6-(Benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione"", 'MS-26473', 'TADALAFIL IMPURITY B [EP IMPURITY]', 'CS-0092070', 'C16117', 'EN300-20237865', 'Q27280173', 'TADALAFIL IMPURITY, 6S ,12AS DIASTEREOMER- [USP IMPURITY]', '(2S,8S)-2-(1,3-dioxaindan-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11(16),12,14-tetraene-4,7-dione', ""(5S,6S)-6-Benzo[1,3]dioxol-5-yl-2-methyl-2,3,6,7,12,12a-hexahydro-pyrazino[1'',2'':1,6]pyrido[3,4-b]indole-1,4-dione"", ""(6S,12aS)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione; (6S,12aS)-6-(1,3-Benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1?,2?:1,6]pyrido[3,4-b]indole-1,4-dione; Tadalafil Imp. B (EP); Tadalafil Impurity B"", ""(6S,12aS)-6-(1,3-Benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione ((6S,12aS)-Tadalafil)"", ""(6S,12aS)-6-(benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", 'Tadalafil EP Impurity B', '6S,12S-Tadalafil', '(2S,8S)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione', '(6S,12aS)-6-(1,3-Benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1?,2?:1,6]pyrido[3,4-b]indole-1,4-dione', ""(6S,12aS)-6beta-(1,3-Benzodioxole-5-yl)-2,3,6,7,12,12aalpha-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", ""Tadalafil (6S,12aS) Diastereomer; ent-Tadalafil; Tadalafil USP Impurity B;  L-Tadalafil; L-Tildenafil; (6S,12aS)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", 'ent-Tadalafil', 'ent-Tadalafil', '629652-72-8']"	389.137556	0.6939299999999999	missing	mcebio	pluskal_mce_1D1_P5_id
JLVTVCRXFMLUIF-UHFFFAOYSA-N	JLVTVCRXFMLUIF	COc1c(O)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	COc1c(O)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	184475-71-6	"['184475-71-6', '4-(3-Chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-ol', '4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-ol', 'FAAH-IN-2', 'O-Desmorpholinopropyl Gefitinib', 'V26QDI5C8D', '4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinol', 'Gefitinib metabolite M-295820', '6-Quinazolinol, 4-[(3-chloro-4-fluorophenyl)amino]-7-methoxy-', '4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol', '4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-ol', '4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-ol', 'M295820', 'M-295820', '4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol', 'Des-Gefitinib', 'JLVTVCRXFMLUIF-UHFFFAOYSA-N', 'UNII-V26QDI5C8D', 'SCHEMBL8383', 'DTXSID40440527', 'CHEBI:143407', '4-(3-Chloro-4-fluorophenylamino)-6-hydroxy-7-methoxyquinazoline', 'BCP14414', 'CS-M2999', '4,4-DIMETHYLDICYCLOHEXYLAMINE', 'MFCD09908046', 's5329', 'AKOS015888617', 'AC-8513', 'CCG-267695', 'ES-0050', 'NCGC00485886-01', 'HY-79511', 'A4084', 'AM20090618', 'C3647', 'FT-0651485', ""4-(3'-chloro-4'-fluoroanilino)-6-hydroxy-7-methoxyquinazolin"", ""4-(3'-chloro-4'-fluoroanilino)-6-hydroxy-7-methoxyquinazoline"", '4-(3-chloro-4-fluoro-phenylamino)-7-methoxy-quinazolin-6-ol', '4-(3-chloro-4-fluoroanilino)-6-hydroxy-7-methoxyquinazoline', '4-[(3-chloro-4-fluorophenyl) amino]-7-methoxyquinazolin-6-ol', 'O-Desmorpholinopropyl GefitinibO-Desmorpholinopropyl Gefitinib', '4-[(3-chloro-4-fluoro-phenyl)amino]-6-hydroxy-7-methoxy-quinazoline', '4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-ol (O-Desmorpholinopropylgefitinib)', 'XZ1', '4-(3-Chloro-4-fluoroanilino)-7-methoxyquinazoline-6-ol', '184475-71-6', 'FAAH-IN-2', '184475-71-6']"	319.052382	1.76564	both	mcebio	pluskal_mce_1D1_P5_id
OBJNFLYHUXWUPF-IZZDOVSWSA-N	OBJNFLYHUXWUPF	CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1	CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1	THZ1	['THZ1', '1604810-83-4', 'THZ-1', 'HY-80013', '(E)-N-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide', 'CHEMBL3603847', 'Benzamide, N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-4-[[(2E)-4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-', 'N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide', 'CDK7 inhibitor', 'THZ1 free base', 'GTPL8052', 'SCHEMBL14979765', 'SCHEMBL18229934', 'EX-A802', 'BCP10167', 'BDBM50110178', 'NSC825089', 'AKOS026674118', 'CS-3167', 'NSC-825089', 'NCGC00389590-03', 'NCGC00389590-05', 'AC-32933', 'MS-30252', 'A900294', 'J-690216', 'Q27088991', '(E)-N-(3-(5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide', '(E)-N-(3-(5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide dihydrochloride', '2422107-17-1', 'THZ1 2HCl', 'J3.509.929H', 'A14192', 'N-[3-[[4-(1H-Indole-3-yl)-5-chloropyrimidine-2-yl]amino]phenyl]-4-[[4-(dimethylamino)-2-butenoyl]amino]benzamide', 'THZ1', 'THZ1', '1604810-83-4']	565.199301	3.944910000000002	both	mcebio	pluskal_mce_1D1_P5_id
YBHQCJILTOVLHD-YVMONPNESA-N	YBHQCJILTOVLHD	NC1=NC(=O)C(=Cc2ccc(O)cc2)S1	NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1	Z-5-(4-Hydroxybenzylidene)-2-imino-1,3-thiazolidin-4-one	['Z-5-(4-Hydroxybenzylidene)-2-imino-1,3-thiazolidin-4-one', 'MRN-ATM Pathway Inhibitor, Mirin', '299953-00-7', '(Z)-Mirin', '(5Z)-2-AMINO-5-[(4-HYDROXYPHENYL)METHYLIDENE]-1,3-THIAZOL-4-ONE', '(5Z)-2-amino-5-[(4-hydroxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one', 'SCHEMBL15421605', 'CHEBI:188315', 'YBHQCJILTOVLHD-YVMONPNESA-N', 'HMS3648I06', 'EX-A2499', 'Mirin, >=98% (HPLC), powder', 's8096', 'STK804652', 'AKOS002209500', 'AKOS003095676', 'D83653', '5-(4-Hydroxybenzylidene)-2-iminothiazolidin-4-on', 'SR-01000946371', 'SR-01000946371-1', 'BRD-K55420858-001-01-0', '2-Amino-5-[(4-hydroxyphenyl)methylene]-4(5H)-thiazolone', '(5Z)-5-(4-hydroxybenzylidene)-2-imino-1,3-thiazolidin-4-one', '(5Z)-5-[(4-HYDROXYPHENYL)METHYLIDENE]-2-IMINO-1,3-THIAZOLIDIN-4-ONE', '1198097-97-0', 'Mirin', '(Z)-2-amino-5-(4-hydroxybenzylidene)thiazol-4(5H)-one', 'CHEMBL570841', 'Mrn-atm pathway inhibitor,mirin', 'SCHEMBL21296287', 'YXB09797', 'ZLA95300', 'MFCD05885480', 'CCG-208657', 'AC-32950', 'AS-55824', 'M3303', 'A910477', '(5Z)-2-Amino-5-[(4-hydroxyphenyl)methylene]-4(5H)-thiazolone', 'Z-5-(4-Hydroxybenzylidene)-2-imino-1,3-thiazolidin-4-one', 'Mirin', '1198097-97-0']	220.030648	0.8040800000000001	both	mcebio	pluskal_mce_1D1_P6_id
XXHHOTZUJIXPJX-UHFFFAOYSA-N	XXHHOTZUJIXPJX	COc1c(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1	COc1c(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1	czc-25146	['czc-25146', '1191911-26-8', 'N-(2-(2-(2-Methoxy-4-morpholinophenylamino)-5-fluoropyrimidin-4-ylamino)phenyl)methanesulfonamide', 'CZC 25146', 'CHEMBL2397014', 'N-[2-[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide', 'N-(2-((5-Fluoro-2-((2-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)amino)phenyl)methanesulfonamide', 'SCHEMBL1460628', 'HMS3750G09', 'BCP14116', 'EX-A1072', 'BDBM50436423', 'HY-15800A', 'MFCD28160475', 's2002', 'AKOS027446725', 'CS-3207', 'NCGC00390608-01', 'AC-36138', 'BS-14462', 'n-(2-(5-fluoro-2-(2-methoxy-4-morpholinophenylamino)pyrimidin-4-ylamino)phenyl)methanesulfonamide', 'A910348', 'J-690054', 'N-{2-[(5-FLUORO-2-{[2-METHOXY-4-(MORPHOLIN-4-YL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}METHANESULFONAMIDE', 'N-[2-[[5-fluoro-2-[[2-methoxy-4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]amino]phenyl]methanesulfonamide', 'czc-25146', 'CZC-25146', '1191911-26-8']	488.164202	0.5735300000000003	both	mcebio	pluskal_mce_1D1_P6_id
QURCVMIEKCOAJU-HWKANZROSA-N	QURCVMIEKCOAJU	COc1c(O)cc(C=CC(=O)O)cc1	COc1c(O)cc(/C=C/C(=O)O)cc1	Isoferulic acid	"['Isoferulic acid', '3-Hydroxy-4-methoxycinnamic acid', '537-73-5', 'Hesperetic acid', '25522-33-2', '3-(3-Hydroxy-4-methoxyphenyl)acrylic acid', 'trans-Isoferulic acid', '(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid', '(E)-3-(3-hydroxy-4-methoxyphenyl)acrylic acid', '2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-', 'Cinnamic acid, 3-hydroxy-4-methoxy-', 'Isoferulate', '3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid', 'UNII-XSQ2K2G7MC', ""(E)-3'-Hydroxy-4'-methoxycinnamic acid"", 'XSQ2K2G7MC', '3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid', 'CHEBI:27794', '(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid', 'EINECS 208-676-0', 'NSC 51987', 'NSC-51987', 'BRN 2212760', '4-O-METHYLCAFFEIC ACID', 'CHEMBL233295', '4-10-00-01777 (Beilstein Handbook Reference)', '(E)-3-(3-hydroxy-4-methoxy-phenyl)-acrylic acid', 'trans-3-Hydroxy-4-methoxycinnamic acid', '3-Hydroxy-4-methoxycinnamic acid (isoferulic acid)', '(2E)-3-(3-HYDROXY-4-METHOXYPHENYL)ACRYLIC ACID', '3-[3-Hydroxy-4-(methoxy-d3)phenyl]-2-propenoic Acid', 'cis-Isoferulic acid', '3-Hydroxy-4-methoxycinnamate', '3-hydroxy-4-methoxy-cinnamic acid', 'Hesperetate', 'Isoferulasaure', 'DTXSID501009309', 'Hesperetinic acid', 'EINECS 247-071-6', 'Isoferulic Acid ,(S)', 'bmse000618', 'MLS000563054', 'SCHEMBL249041', 'SCHEMBL249042', '3-hydroxy-4-methoxy-Cinnamate', '3-Hydroxy-4-methoxycinnamic acid, predominantly trans', 'GTPL7980', '3-Hydroxy-4-methoxycinnamic-acid', 'DTXCID90908460', 'DTXSID901314847', 'HMS2268G06', 'HY-N0761', 'NSC51987', 'STR05122', 'BBL036268', 'BDBM50241245', 'MFCD00004391', 's3764', 'STL186177', 'AKOS000141174', 'CCG-266533', 'CS-W020120', 'DB07109', 'NCGC00247490-01', 'NCGC00247490-02', '1ST40364', 'AC-34927', 'LS-13768', 'MS-11465', 'SMR001215828', 'trans-Isoferulic acid, analytical standard', '3-(3-hydroxy-4-methoxyphenyl)-2-Propenoate', 'AM20040660', 'H0524', 'NS00014666', 'EN300-50983', '(E)-3-(3-hydroxy-4-methoxyphenyl)acrylicacid', 'EN300-331979', 'Q-100609', 'ISOFERULIC ACID (CONSTITUENT OF BLACK COHOSH)', 'Q27096447', 'Z2693271860', '(2E)-3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid #', '3-Hydroxy-4-methoxycinnamic acid, predominantly trans, 97%', 'ISOFERULIC ACID (CONSTITUENT OF BLACK COHOSH) [DSC]', '(E)-4-Hydroxy-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one', '4FE', '2-Hydoxy-4-methoxy-5-sulfobenzophenone', 'Isoferulic acid', 'Isoferulic acid', '537-73-5']"	194.057909	0.51907	missing	mcebio	pluskal_mce_1D1_P6_id
LLDXOPKUNJTIRF-QFIPXVFZSA-N	LLDXOPKUNJTIRF	O=C(O)c1cccc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c1	O=C(O)c1cccc(-c2cc(NCCNC[C@H](O)c3cc(Cl)ccc3)ccc2)c1	Solabegron	"['Solabegron', '252920-94-8', ""(R)-3'-((2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-[1,1'-biphenyl]-3-carboxylic acid"", 'Solabegron [INN]', 'GW427353', 'GW 427353', '55P6YH9O6N', ""[1,1'-Biphenyl]-3-carboxylicacid,3'-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]aMino]ethyl]aMino]-"", '3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid', 'Solabegron-13C6', ""(1,1'-Biphenyl)-3-carboxylic acid, 3'-((2-(((2R)-2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-"", ""(R)-3'-((2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-(1,1'-biphenyl)-3-carboxylic acid"", 'Solabegron (hydrochloride)', 'solabegronum', 'UNII-55P6YH9O6N', 'Solabegron?', 'GW-427353', ""(R)-3'-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]amino]-[1,1'-biphenyl]-3-carboxylic acid"", 'SOLABEGRON [WHO-DD]', 'CHEMBL208427', 'GTPL9512', 'SCHEMBL2596555', 'DTXSID50179932', 'CHEBI:141346', 'LLDXOPKUNJTIRF-QFIPXVFZSA-N', 'CKA92094', 'BDBM50002595', 'AKOS016003955', 'DB06190', 'compound 38 [PMID: 16640337]', 'AS-74724', 'HY-19436', 'CS-0015536', 'NS00068636', 'D93408', ""(R)-3'-(2-(2-(3-Chlorophenyl)-2-hydroxyethylamino)ethylamino)biphenyl-3-carboxylic acid"", ""3'-((2-(((2R)-2-(3-CHLOROPHENYL)-2-HYDROXYETHYL)AMINO)ETHYL)AMINO)BIPHENYL-3-CARBOXYLIC ACID"", ""3'-[(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino]-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-[(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino][biphenyl]-3-carboxylic acid"", 'GW 427353GW 427353', 'Solabegron', 'Solabegron', '252920-94-8']"	410.13972	3.5702500000000024	both	mcebio	pluskal_mce_1D1_P6_id
NQPOCLFSADOXBR-UHFFFAOYSA-N	NQPOCLFSADOXBR	CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1	CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1	Lorediplon	['Lorediplon', '917393-39-6', 'Lorediplon [INN]', 'VKU6Z23NSY', 'Acetamide, N-(2-fluoro-5-(3-(2-thienylcarbonyl)pyrazolo(1,5-a)pyrimidin-7-yl)phenyl)-N-methyl-', 'N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-methylacetamide', 'N-(2-Fluoro-5-(3-(thiophene-2-carbonyl)pyrazolo(1,5-a)pyrimidin-7-yl)phenyl)-N-methylacetamide', 'N-(2-fluoro-5-(3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-N-methylacetamide', 'N-{2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}-N-methylacetamide', 'UNII-VKU6Z23NSY', 'Lorediplon?', 'LOREDIPLON [WHO-DD]', 'SCHEMBL1316601', 'CHEMBL4303403', 'DTXSID00238684', 'NQPOCLFSADOXBR-UHFFFAOYSA-N', 'BCP24663', 'EX-A4221', 'AKOS030526996', 'CS-5271', 'SB16784', 'AC-35359', 'AS-56211', 'HY-19371', 'GF-015535-00', 'A922831', 'Q6680290', 'N-{2-fluoro-5-[3-(thiophene-2-carbonyl)-pyrazolo[1,5-a]pyrimidin-7-yl]-phenyl}-N-methyl-acetamide', 'Lorediplon', 'Lorediplon', '917393-39-6']	394.089975	2.7263400000000013	positive	mcebio	pluskal_mce_1D1_P6_id
XNFHHOXCDUAYSR-SFHVURJKSA-N	XNFHHOXCDUAYSR	c1ccc(-c2c(-c3ccccc3)c3c(NCC4CCCO4)ncnc3o2)cc1	c1ccc(-c2c(-c3ccccc3)c3c(NC[C@@H]4CCCO4)ncnc3o2)cc1	AIM-100	['AIM-100', '873305-35-2', 'AIM 100', '(S)-5,6-diphenyl-N-((tetrahydrofuran-2-yl)methyl)furo[2,3-d]pyrimidin-4-amine', 'CHEMBL247070', 'N-[[(2S)-oxolan-2-yl]methyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine', 'MLS006010340', 'SCHEMBL2965872', 'DTXSID20467671', 'XNFHHOXCDUAYSR-SFHVURJKSA-N', 'EX-A3635', 'YJB30535', 'BDBM50204589', 's2212', 'AKOS024458428', 'CS-0702', '5,6-Diphenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]furo[2,3-d]pyrimidin-4-amine', 'NCGC00347279-01', 'NCGC00347279-04', 'HY-15290', 'SMR004701402', 'A916053', '5,6-diphenyl-4-[(s)-(tetrahydrofuran-2-yl)-methyl]amino furo[2,3-d]pyrimidine', 'N-[(2S)-OXOLAN-2-YLMETHYL]-5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-AMINE', 'AIM100', 'AIM 100;AIM100', '5,6-Diphenyl-N-[[(2S)-tetrahydro-2-furanyl]methyl]furo[2,3-d]pyrimidin-4-amine', 'AIM-100', 'AIM-100', '873305-35-2']	371.163377	3.578630000000002	positive	mcebio	pluskal_mce_1D1_P6_id
OUJTZYPIHDYQMC-LJQANCHMSA-N	OUJTZYPIHDYQMC	COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O	COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O	Ambrisentan	['Ambrisentan', '177036-94-1', 'Letairis', 'Volibris', 'BSF-208075', 'LU-208075', 'BSF 208075', '(S)-2-(4,6-Dimethylpyrimidin-2-yloxy)-3-methoxy-3,3-diphenylpropanoic acid', 'LU 208075', '(S)-2-((4,6-Dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid', 'UNII-HW6NV07QEC', 'HW6NV07QEC', 'GSK1325760A', 'GSK-1325760A', 'DTXSID4046282', 'GSK1325760', 'GSK-1325760', 'CHEMBL1111', 'AMBRISENTAN, (+)-', 'DTXCID2026282', '(2s)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid', '(+)-(2S)-2-((4,6-dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid', '(+-)-(2S)-2-((4,6-Dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid', 'AMBRISENTAN (MART.)', 'AMBRISENTAN [MART.]', 'Benzenepropanoic acid, alpha-[(4,6-dimethyl-2-pyrimidinyl)oxy]-beta-methoxy-beta-phenyl-, (alphaS)-', '(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid', 'Ambrisentan [INN]', 'LU208075', '(S)-ambrisentan', '(+)-ambrisentan', '(s)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropionic acid', 'CAS-177036-94-1', 'ambrisentanum', 'Pulmonext', 'Ambrisentan [INN:BAN:JAN]', '(2S)-2-((4,6-Dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid', 'C22H22N2O4', 'NCGC00160662-01', 'Letairis (TN)', 'Volibris (TN)', 'Ambrisentan- Bio-X', 'BSF 208075;LU 208075', 'Ambrisentan (JAN/INN)', 'AMBRISENTAN [MI]', 'AMBRISENTAN [JAN]', 'AMBRISENTAN [VANDF]', 'SCHEMBL3679', 'AMBRISENTAN [WHO-DD]', 'MLS006010218', 'AMBRISENTAN [EMA EPAR]', 'GTPL3951', 'AMBRISENTAN [ORANGE BOOK]', 'C02KX02', 'CHEBI:135949', 'OUJTZYPIHDYQMC-LJQANCHMSA-N', 'EX-A3315', 'Tox21_111967', 'BDBM50146710', 'FD7219', 'MFCD09842330', 's2097', 'AKOS015994540', 'Tox21_111967_1', 'AC-9015', 'CCG-268386', 'CS-0447', 'DB06403', 'DE-0223', 'NCGC00160662-02', 'NCGC00346730-01', 'BA164153', 'HY-13209', 'SMR004701307', 'SW219060-1', 'D07077', 'AB01566890_01', 'EN300-7368573', 'Q410789', 'J-519579', '(?S)-?-[(4,6-Dimethyl-2-pyrimidinyl)oxy]-?-methoxy-?-phenylbenzenepropanoic acid', '(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-di(phenyl)propanoic acid', '(2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy- 3,3-diphenylpropanoic acid', '(S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-diphenyl-propionic acid', 'BSF 208075; LU 208075', 'Ambrisentan', 'Ambrisentan', '177036-94-1']	378.157957	2.834390000000001	negative	mcebio	pluskal_mce_1D1_P6_id
UGTLDBJIOSYXRR-UHFFFAOYSA-N	UGTLDBJIOSYXRR	CNC(=O)c1cc2c(cc1)n(-c1ccc(CC(=O)OC(C)(C)C)cc1)cn2	CNC(=O)c1cc2c(cc1)n(-c1ccc(CC(=O)OC(C)(C)C)cc1)cn2	GSK840	"['GSK840', '2361146-30-5', 'CHEMBL4439913', 'tert-butyl 2-(4-(5-(methylcarbamoyl)-1H-benzo[d]imidazol-1-yl)phenyl)acetate', 'tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate', 'tert-butyl 2-{4-[5-(methylcarbamoyl)-1H-1,3-benzodiazol-1-yl]phenyl}acetate', 'SCHEMBL21678866', 'EX-A8526', ""GSK'840?"", 'BDBM50519649', 'AKOS040733330', 'MS-25837', 'HY-104021', 'CS-0023745', 'G17055', ""GSK'840"", 'GSK840', 'GSK840', '2361146-30-5']"	365.173942	2.54145	positive	mcebio	pluskal_mce_1D1_P6_id
WEDWLYRQKUTOAX-UHFFFAOYSA-N	WEDWLYRQKUTOAX	O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1	O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1	1261289-04-6	['1261289-04-6', 'O-304', '4-chloro-N-(2-(4-chlorobenzyl)-3-oxo-2,3-dihydro-1,2,4-thiadiazol-5-yl)benzamide', 'O304', '4-chloro-N-[2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-5-yl]benzamide', '4-chloro-N-{2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-5-yl}benzamide', 'C16H11Cl2N3O2S', 'SCHEMBL1050337', 'SCHEMBL25745546', 'BCP29039', 'EX-A1990', 'MFCD31657425', 'AKOS037648610', 'AC-35558', 'BS-14854', 'HY-112233', 'CS-0044210', 'O 304', 'S0795', 'D81154', '1261289-04-6', 'O-304', '1261289-04-6']	378.994903	4.322060000000002	both	mcebio	pluskal_mce_1D1_P6_id
NBZFRTJWEIHFPF-UHFFFAOYSA-N	NBZFRTJWEIHFPF	Cc1nn(C)c(Nc2ncc3CN(c4c(C)ccc(NC(=O)c5cc(C(F)(F)F)ccc5)c4)C(=O)N(C)c3n2)c1	Cc1nn(C)c(Nc2ncc3CN(c4c(C)ccc(NC(=O)c5cc(C(F)(F)F)ccc5)c4)C(=O)N(C)c3n2)c1	Pluripotin	['Pluripotin', '839707-37-8', 'N-(3-(7-(1,3-dimethyl-1H-pyrazol-5-ylamino)-1-methyl-2-oxo-1,2-dihydropyrimido[4,5-d]pyrimidin-3(4H)-yl)-4-methylphenyl)-3-(trifluoromethyl)benzamide', 'SC1(Pluripotin)', 'N-(3-(7-((1,3-dimethyl-1H-pyrazol-5-yl)amino)-1-methyl-2-oxo-1,2-dihydropyrimido[4,5-d]pyrimidin-3(4H)-yl)-4-methylphenyl)-3-(trifluoromethyl)benzamide', 'CHEMBL4213673', 'N-[3-[7-(2,5-Dimethyl-2H-pyrazol-3-ylamino)-1-methyl-2-oxo-1,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-trifluoromethyl-benzamide', 'C27H25F3N8O2', 'Stemolecule SC 1', 'N-(3-{7-[(2,5-dimethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-[1,3]diazino[4,5-d]pyrimidin-3-yl}-4-methylphenyl)-3-(trifluoromethyl)benzamide', 'Pluripotin (SC1)', 'SC1 (Pluripotin)', 'MLS006010719', 'SC 1', 'SCHEMBL3135215', 'Pluripotin, >=98% (HPLC)', 'BCP02463', 'EX-A1260', 'BDBM50459216', 'HB2223', 'MFCD20527253', 'NSC763525', 's7752', 'AKOS024458159', 'CCG-270003', 'CS-5597', 'NSC-763525', 'NCGC00167403-01', 'NCGC00167403-02', 'NCGC00167403-03', 'AC-33205', 'AS-77285', 'HY-10579', 'SMR004701683', 'A915250', 'N-(3-(7-(1,3-dimethyl-1H-pyrazol- 5-ylamino)-1-methyl-2-oxo-1,2-dihydropyrimido[4,5-d]pyrimidin-3(4H)-yl)-4-methylphenyl)-3-(trifluoromethyl)benzamide', 'N-[3-[7-[(1,3-Dimethyl-1H-pyrazol-5 -yl)amino]-1,4-dihydro-1-methyl-2-oxopyrimido[4,5- d]pyrimidin-3(2H)-yl]-4-methylphenyl]-3-(trifluoro methyl)benzamide', 'N-[3-[7-[(2,5-dimethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide', 'B2693-462953', 'N-[3-[7-[(1,3-Dimethyl-1H-pyrazol-5-yl)amino]-1,4-dihydro-1-methyl-2-oxopyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide', 'SC1', 'Pluripotin', 'Pluripotin', '839707-37-8']	550.205257	3.2414400000000017	both	mcebio	pluskal_mce_1D1_P6_id
IUWVALYLNVXWKX-UHFFFAOYSA-N	IUWVALYLNVXWKX	CCCCOC(=O)c1ccc(N)cc1	CCCCOC(=O)c1ccc(N)cc1	Butyl 4-aminobenzoate	['Butyl 4-aminobenzoate', 'butamben', '94-25-7', 'Butesin', 'Butyl aminobenzoate', 'Butylcaine', 'Butesine', 'Butoform', 'Planoform', 'Scuroform', 'Scuroforme', 'BUTYL P-AMINOBENZOATE', '4-(Butoxycarbonyl)aniline', 'Butyl keloform', 'Benzoic acid, 4-amino-, butyl ester', 'N-Butyl p-aminobenzoate', 'p-Aminobenzoic acid butyl ester', '4-Aminobenzoic acid butyl ester', '4-Aminobenzoic Acid n-Butyl Ester', 'n-Butyl-p-aminobenzoate', 'Butyl PABA', 'Benzoic acid, p-amino-, butyl ester', 'MFCD00017112', 'NSC 128464', '4-amino butylbenzoate', 'p-Aminobenzoic acid, butyl ester', 'Butylester kyseliny p-aminobenzoove', 'NSC-128464', 'MLS000028721', 'CHEBI:3231', 'DTXSID7022417', 'EFW857872Q', 'NSC128464', 'CAS-94-25-7', 'NCGC00016353-03', 'SMR000059139', 'Butamben [USAN]', 'DTXCID102417', 'Butsein', 'CCRIS 5891', 'HSDB 4245', 'Butamben [USAN:USP]', 'SR-01000721933', 'EINECS 202-317-1', '4-Aminobenzoic acid butyl', 'BRN 1211465', 'Butoforme', 'UNII-EFW857872Q', 'AI3-02284', 'Butylester kyseliny p-aminobenzoove [Czech]', 'Butamben (USP)', 'Prestwick_994', 'Butesin (TN)', 'butyl -4-aminobenzoate', 'Spectrum_000025', 'BUTAMBEN [HSDB]', 'n-butyl 4-aminobenzoate', 'Opera_ID_633', 'SpecPlus_000829', 'BUTAMBEN [MI]', 'BUTAMBEN [VANDF]', 'Prestwick0_000761', 'Prestwick1_000761', 'Prestwick2_000761', 'Prestwick3_000761', 'Spectrum2_000850', 'Spectrum3_001848', 'Spectrum4_000832', 'Spectrum5_001496', 'BUTAMBEN [USP-RS]', 'BUTYL PABA [INCI]', 'WLN: ZR DVO4', 'SCHEMBL81735', 'BSPBio_000802', 'BSPBio_003236', 'KBioGR_001403', 'KBioSS_000385', 'MLS002303044', 'BIDD:ER0674', 'DivK1c_000838', 'DivK1c_006925', 'SPECTRUM1500767', 'SPBio_000839', 'SPBio_002741', 'BPBio1_000884', 'CHEMBL127516', 'BUTAMBEN [USP MONOGRAPH]', 'HMS502J20', 'KBio1_000838', 'KBio1_001869', 'KBio2_000385', 'KBio2_002953', 'KBio2_005521', 'KBio3_002736', 'Butyl 4-?Aminobenzoate(Butamben)', 'NINDS_000838', 'p-Aminobenzoic acid n-butyl ester', 'ABBOTT-34842 FREE BASE', 'HMS1570I04', 'HMS1921G20', 'HMS2092K06', 'HMS2097I04', 'HMS2234M07', 'HMS3372C17', 'HMS3714I04', 'HMS3885N08', 'Pharmakon1600-01500767', 'BUTYL AMINOBENZOATE [MART.]', 'HY-B1430', 'Tox21_110392', 'Tox21_200378', 'BUTYL AMINOBENZOATE [WHO-DD]', 'CCG-40317', 'NSC757433', 's4583', 'AKOS000119787', 'Tox21_110392_1', 'CS-4822', 'DB11148', 'NSC-757433', 'IDI1_000838', 'NCGC00016353-01', 'NCGC00016353-02', 'NCGC00016353-04', 'NCGC00016353-05', 'NCGC00016353-06', 'NCGC00016353-08', 'NCGC00091154-01', 'NCGC00091154-02', 'NCGC00091154-03', 'NCGC00091154-04', 'NCGC00257932-01', 'AC-13349', 'DS-13802', 'SY051932', 'SBI-0051887.P002', 'A0270', 'AB00052407', 'NS00004238', 'EN300-17938', 'C07875', 'D00730', 'W16695', 'AB00052407_12', 'AE-641/05573061', 'Q-200433', 'Q5002348', 'SR-01000721933-2', 'SR-01000721933-3', 'BRD-K27217864-001-04-1', 'BRD-K27217864-001-05-8', 'BRD-K27217864-001-15-7', 'Z57126994', 'F2190-0449', 'Butamben, United States Pharmacopeia (USP) Reference Standard', 'STL169355', 'DB-029553', 'FT-0617559', 'A16090', 'Butyl 4-aminobenzoate', 'Butamben', '94-25-7']	193.110279	1.79038	missing	mcebio	pluskal_mce_1D1_P7_id
AWDRATDZQPNJFN-VAYUFCLWSA-N	AWDRATDZQPNJFN	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	TAURODEOXYCHOLIC ACID	['TAURODEOXYCHOLIC ACID', 'Taurodeoxycholate', 'Deoxycholyltaurine', 'Tudcabil', 'Taurodesoxycholic acid', '516-50-7', 'TAURODEOXYCHLOIC ACID', 'CHEBI:9410', 'CHEMBL412272', 'HY209', 'HY-209', 'SODIUM TAURODEOXYCHOLATE', '2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid', 'J339.140J', 'Sodium taurodeoxylate', 'N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-taurine', 'Taurodeoxycholic acid sodium salt', 'Deoxytaurocholic acid', 'TDCA', '20668G0RPI', 'Deoxy Cholate', 'Deoxytaurocholate', 'Taurodesoxycholate', 'Taurodesoxycholsaure', '2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', 'Spectrum5_002017', 'Deoxycholyltaurine; Deoxytaurocholic acid; TDCA;Tudcabil', 'SCHEMBL27304', 'Taurodeoxycholic acid [WHO-DD]', 'DTXSID00873418', 'HY-B1899', 'BDBM50375592', 'LMST05040013', 'MS-29280', 'CS-0013959', 'N-(3a,12a-dihydroxy-5b-cholan-24-oyl)-Taurine', 'Q7688896', 'W-204225', 'BRD-K33572481-001-01-0', '3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANIC ACID-24-TAURINE', 'TAURINE, N-(3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OYL)-', '2-(((3.ALPHA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID', '6SB', 'Taurodeoxycholic acid sodium salt hydrate', '110026-03-4', 'Taurodeoxycholic acid (sodium hydrate)', 'Sodium taurodeoxycholate hydrate', '207737-97-1', 'taurodeoxycholic acid sodium salt monohydrate', 'sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;hydrate', 'MFCD00149238', 'HY-B1899A', 'AKOS030491315', 'AS-80686', 'CS-0014405', 'F20490', 'Sodium taurodeoxycholate hydrate, >=95% (TLC)', 'Sodium taurodeoxycholate hydrate, BioXtra, >=97% (TLC)', '2-[[(3,5,12)-3,12-Dihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic acid sodium salt hydrate', 'Sodium 2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate xhydrate', 'Sodium taurodeoxycholate (monohydrate)', 'TAURODEOXYCHOLIC ACID', 'Taurodeoxycholic acid (sodium hydrate)', '110026-03-4']	499.296759	3.3973000000000013	both	mcebio	pluskal_mce_1D1_P7_id
PBMSWVPMRUJMPE-UHFFFAOYSA-N	PBMSWVPMRUJMPE	O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	phthalylsulfathiazole	"['phthalylsulfathiazole', '85-73-4', 'Sulfathalidine', 'Phthalylsulphathiazole', 'Phthalazol', 'Phthalylsulfonazole', 'Cremothalidine', 'Sulphaphthalyl', 'Phthalazole', 'Sulfaphthalazole', 'Phthalylnorsulfazole', 'Enteramida', 'Entexidina', 'Phtalazol', 'N4-Phthalylsulfathiazole', 'Intestiazol', 'Phthalidin', 'Sulfacetil', 'Thalistanin', 'Thalistatyl', 'Ultratiazol', 'Ftalazol', 'Ftalysept', 'Sulftalyl', 'Taleudron', 'Talidine', 'Taloudron', 'Thalazole', 'Thalinil', 'Entero-sulfina', 'Ftalil-Esteve', 'Ftalil-Septol', 'Phthaloylsulfathiazole', 'AFI-Ftalyl', 'Phtalylsulfathiazol', ""4'-(2-Thiazolylsulfamyl)phthalanilic acid"", 'Phthalylsulfathiazolum', ""4'-(2-Thiazolylsulfamoyl)phthalanilic acid"", 'Ftalilsulfatiazol', 'Ftalylsulfathiazol', '2-(p-N-Phthalylsulfanilyl)aminothiazole', '2-(p-Phthalylaminobenzenesulfamido)thiazole', '2-((4-(N-(Thiazol-2-yl)sulfamoyl)phenyl)carbamoyl)benzoic acid', '2-(N4-Phthalylaminobenzenesulfonamide)thiazole', '(o-Carboxybenzoyl)-p-aminophenylsulfonamidothiazole', 'Phthalylsulfathiazole [INN]', 'NSC 66454', 'NSC 683525', '2-(N(sup4)-Phthalylsulfanilamido)thiazole', '2-(N(sup 4)-Phthalylsulfanilamido)thiazole', 'NSC-66454', ""Phthalanilic acid, 4'-(2-thiazolylsulfamoyl)-"", 'NSC-683525', '2-(N(sup 4)-Phthalyaminobenzenesulfonamide)thiazole', '2-(N(sup 4)-Phthalyaminobenzenesulfonamido)thiazole', 'MLS002693575', 'CHEBI:9336', '85-73-4 (free)', 'Phthalazolum', 'DTXSID8023470', ""Sulfanilamide, N(sup 4)-(o-carboxybenzoyl)-N'-2-thiazolyl-"", '2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid', '2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid', 'Benzoic acid, 2-(((4-((2-thiazolylamino)sulfonyl)phenyl)amino)carbonyl)-', 'Benzoic acid, 2-[[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]carbonyl]-', 'NSC66454', 'NSC683525', 'CAS-85-73-4', 'NCGC00016337-02', '2-[[4-(thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid', 'Entexidin', '6875L5852V', 'Phthalylsulfathiazole (INN)', 'DTXCID203470', 'Ftalilsofatiazolo', 'Ftalilsofatiazolo [DCIT]', 'Phthalylsulfathiazole(PST)', '2-[({4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}amino)carbonyl]benzoic acid', 'Ftalylsulfathiazol [Czech]', 'SMR001233366', 'Ftalilsulfatiazol [INN-Spanish]', 'Phtalylsulfathiazol [INN-French]', 'Phthalylsulfathiazolum [INN-Latin]', 'SR-05000001793', 'EINECS 201-627-4', 'AI3-18632', 'Sulfaphtalylthiazol', 'phthalylsulfathiazol', 'UNII-6875L5852V', 'Prestwick_980', '2-(N4-phthalylsulfanilamido)thiazole', 'Phthalylsulfathiazole [USP:INN:BAN]', 'Phthalylsulfhathiazole', 'Phthalylsulphathiozole', 'Spectrum_000047', 'Prestwick0_000869', 'Prestwick1_000869', 'Prestwick2_000869', 'Prestwick3_000869', 'Spectrum3_001486', 'Spectrum4_000154', 'Spectrum5_001147', '2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid', 'component of Sulfathalidine', 'EC 201-627-4', 'Oprea1_620492', 'BSPBio_000917', 'BSPBio_003071', 'KBioGR_000628', 'KBioSS_000427', 'MLS002154042', 'DivK1c_001029', 'SCHEMBL152662', 'SPECTRUM1502021', 'SPBio_002838', 'BPBio1_001009', 'CHEMBL1524273', 'HMS503M19', 'KBio1_001029', 'KBio2_000427', 'KBio2_002995', 'KBio2_005563', 'KBio3_002571', 'PHTHALYLSULFATHIAZOLE [MI]', 'NINDS_001029', 'PBMSWVPMRUJMPE-UHFFFAOYSA-N', 'HMS1570N19', 'HMS1921D22', 'HMS2092N19', 'HMS2097N19', 'HMS2230G21', 'HMS3374A01', 'HMS3714N19', 'Pharmakon1600-01502021', 'HY-B1407', 'STR05252', 'Tox21_110380', 'MFCD00005318', 'NSC758159', 'PHTHALYLSULFATHIAZOLE [MART.]', 's5700', 'WLN: T5N CSJ BMSWR DMVR BVQ', 'PHTHALYLSULFATHIAZOLE [WHO-DD]', 'AKOS000745948', 'Tox21_110380_1', 'CCG-212977', 'CS-4862', 'DB13248', 'NSC-758159', 'IDI1_001029', 'NCGC00016337-01', 'NCGC00016337-03', 'NCGC00016337-05', 'NCGC00094943-01', 'NCGC00094943-02', 'AC-19044', 'SBI-0051702.P002', 'SBI-0051702.P003', 'PHTHALYLSULFATHIAZOLE [EP MONOGRAPH]', 'AB00052257', 'FT-0631402', 'NS00007465', 'T0703', '2-(N4-phthalylaminobenzenesulfonamido)thiazole', 'C07659', 'D02440', 'D78257', 'AB00052257_08', 'A841437', 'EN300-18202568', 'Q4493189', 'SR-05000001793-1', 'SR-05000001793-3', 'BRD-K64659768-001-04-5', ""Sulfanilamide, N4-(o-carboxybenzoyl)-N'-2-thiazolyl-"", 'Z55165221', '2-(4-(N-thiazol-2-ylsulfamoyl)phenylcarbamoyl)benzoic acid', 'N4-Phthalylsulfathiazole, VETRANAL(TM), analytical standard', '2-((4-[(1,3-Thiazol-2-ylamino)sulfonyl]anilino)carbonyl)benzoic acid #', '2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]-benzoic acid', 'Phthalylsulfathiazole, European Pharmacopoeia (EP) Reference Standard', '2-{[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl}benzoic acid', 'STK730435', 'DB-056881', 'phthalylsulfathiazole', 'Phthalylsulfathiazole', '85-73-4']"	403.029663	1.91575	both	mcebio	pluskal_mce_1D1_P7_id
WLWFNJKHKGIJNW-UHFFFAOYSA-N	WLWFNJKHKGIJNW	CN1C(=O)CC(c2ccccc2)C1=O	CN1C(=O)CC(c2ccccc2)C1=O	Phensuximide	['Phensuximide', '86-34-0', 'Milontin', 'Succitimal', 'Lifene', 'Epimid', 'Phensuximid', '1-methyl-3-phenylpyrrolidine-2,5-dione', 'Phenylsuximide', 'Milonton', 'phensuccimide', 'Fenosuccimide', 'Mirontin', 'Fensuccimide', 'Phensuximidum', 'Methylphenylsuccinimide', '1-Methyl-3-phenyl-2,5-pyrrolidinedione', 'Succinimide, N-methyl-2-phenyl-', 'Fensuximida', 'N-Methyl-2-phenylsuccinimide', '1-Methyl-3-Phenylsuccinimide', 'N-Methyl-alpha-phenylsuccinimide', 'racemic phensuximide', 'Fensuximida [INN-Spanish]', 'Phensuximidum [INN-Latin]', 'PM 334', '1-Methyl-3-phenylpyrrolidin-2,5-dione', 'AI3-20372', '2,5-Pyrrolidinedione, 1-methyl-3-phenyl-', 'EINECS 201-664-6', 'UNII-6WVL9C355G', 'NSC-760079', 'BRN 0155329', '6WVL9C355G', 'DTXSID4023460', 'PM-334', '(+/-)-N-Methyl-2-phenylsuccinimide', 'N-METHYL-3-PHENYLPYRROLIDINEDIONE', 'Phensuximide [USP:INN:BAN]', 'CHEBI:8079', 'DTXCID903460', 'N-Methyl-.alpha.-phenylsuccinimide', '5-21-11-00188 (Beilstein Handbook Reference)', 'Epimid; Lifene; Milontin; Milonton', 'N-METHYL-3-PHENYLSUCCINIMIDE', 'NSC 760079', 'Fensuccimide [DCIT]', 'Fensuximida (INN-Spanish)', 'Phensuximidum (INN-Latin)', 'PHENSUXIMIDE (MART.)', 'PHENSUXIMIDE [MART.]', 'PHENSUXIMIDE (USP-RS)', 'PHENSUXIMIDE [USP-RS]', 'Phensuximide (USP:INN:BAN)', '2,5-PYRROLIDINEDIONE, 1-METHYL-3-PHENYL-, (+/-)-', 'PHENSUXIMIDE (USP IMPURITY)', 'PHENSUXIMIDE [USP IMPURITY]', 'RS-Phensuximide', 'Milontin (TN)', '(+-)-N-Methyl-2-phenylsuccinimide', 'CAS-86-34-0', 'NCGC00016339-01', 'Prestwick0_001061', 'Prestwick1_001061', 'Prestwick2_001061', 'Prestwick3_001061', 'Phensuximide (USP/INN)', 'PHENSUXIMIDE [MI]', 'PHENSUXIMIDE [INN]', 'CHEMBL797', 'PHENSUXIMIDE [VANDF]', 'SCHEMBL35333', 'BSPBio_001042', 'MLS002154134', '(+/-)-PHENSUXIMIDE', 'n-methyl-2-phenyl-succinimide', 'PHENSUXIMIDE [WHO-DD]', '2,5-Pyrrolidinedione, 1-methyl-3-phenyl-, (+-)-', 'SPBio_002961', 'BPBio1_001148', 'GTPL7612', 'N03AD02', 'WLWFNJKHKGIJNW-UHFFFAOYSA-N', 'HMS1571E04', 'HMS2098E04', 'HMS2235H10', 'HMS3264E08', 'HMS3369L21', 'HMS3715E04', 'HMS3887E05', 'Pharmakon1600-01505458', 'PHENSUXIMIDE [ORANGE BOOK]', 'EX-A7578', 'HY-B1730', 'Tox21_110382', 'AC7001', 'MFCD00072136', 'NSC760079', 'AKOS006230701', 'Tox21_110382_1', 'CCG-213454', 'DB00832', '(.+/-.)-N-Methyl-2-phenylsuccinimide', 'NCGC00179333-01', 'NCGC00179333-03', 'AC-15962', 'AI320372', 'MS-23022', 'SMR001233441', 'SY251116', '1-Methyl-3-phenyl-2,5-pyrrolidinedione #', 'AI3 20372', 'AB00514025', 'CS-0013738', 'NS00002015', 'C07437', 'D00508', 'EN300-221563', 'AB00514025_07', 'Q999805', 'SR-01000842158', 'SR-01000842158-2', 'BRD-A18043272-001-03-2', 'Z360145318', '34367-67-4', 'Lifen', 'Phensuximide', 'Phensuximide', '86-34-0']	189.078979	1.10419	missing	mcebio	pluskal_mce_1D1_P7_id
LTLRXTDMXOFBDW-UHFFFAOYSA-N	LTLRXTDMXOFBDW	Clc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	Clc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	C-DIM12	"['C-DIM12', '178946-89-9', ""3,3'-((4-chlorophenyl)methylene)bis(1H-indole)"", '3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-1H-indole', ""1H-Indole, 3,3'-[(4-chlorophenyl)methylene]bis-"", '1,1-bis(3-indolyl)-1-(p-chlorophenyl)methane', '3-[(4-CHLOROPHENYL)(1H-INDOL-3-YL)METHYL]-1H-INDOLE', 'DIM-C-pPhCl', ""3,3'-[(4-chlorophenyl)methylene]bis(1h-indole)"", 'C-DIM 12', 'C-dimi2', 'CDIM12', ""3,3'-[(4-chlorophenyl)methylene]bis-1H-Indole"", 'SCHEMBL3493350', 'CHEMBL2376559', 'HMS3886L04', 'BCP17151', 'EX-A1011', 'MFCD05625919', 's8097', 'STK687745', 'AKOS003665655', 'CCG-268121', 'CS-5541', 'C-DIM12, >=98% (HPLC)', 'AC-32755', 'AS-67286', 'HY-19808', 'DS-015771', '1,1-Bis(3-indolyl)-1-(4-chlorophenyl)methane', ""3,3'-[(4-chlorophenyl)methylene]bis-1H-Indol"", 'A912008', ""3,3'-[(4-chlorophenyl)methanediyl]bis(1H-indole)"", ""3,3'-[(4-Chlorophenyl)methylene]bis[1H-indole]"", ""3,3'-(4-Chlorobenzylidene)di(1H-indole)"", 'C-DIM12', 'C-DIM12', '178946-89-9']"	356.108026	5.461830000000004	missing	mcebio	pluskal_mce_1D1_P7_id
ISBHYKVAFKTATD-SNVBAGLBSA-N	ISBHYKVAFKTATD	CNC1CCN(c2nc(N)nc(NCC3CC3)c2)C1	CN[C@@H]1CCN(c2nc(N)nc(NCC3CC3)c2)C1	Adriforant	"['Adriforant', 'PF-3893787', '943057-12-3', 'ZPL-389', 'ZPL-3893787', 'Adriforant [USAN]', 'NVP-ZPL389-NX', 'ZPL389-NX', 'D65H9YE9VU', 'PF-03893787', 'UNII-D65H9YE9VU', 'ZPL-389-NX', 'CHEMBL1915540', 'WHO 10855', '4-N-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine', '(R)-N4-(cyclopropylmethyl)-6-(3-(methylamino)pyrrolidin-1-yl)pyrimidine-2,4-diamine', '2,4-Pyrimidinediamine, N4-(cyclopropylmethyl)-6-((3R)-3-(methylamino)-1-pyrrolidinyl)-', 'ADRIFORANT [INN]', 'ADRIFORANT [WHO-DD]', 'GTPL8985', 'ZPL389', 'SCHEMBL12604990', 'BCP23584', 'EX-A7358', 'BDBM50356884', 'DB15027', 'ZPL3893787', 'PF 3893787', 'Q27089302', ""N'-(cyclopropylmethyl)-6-[(3R)-3-methylaminopyrrolidin-1-yl]pyrimidine-2,4-diamine"", 'n4-(cyclopropylmethyl)-6-[(3r)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine', '2096455-90-0', 'Adriforant (hydrochloride)', 'PF-3893787 hydrochloride', 'Adriforant hydrochloride', 'PF-3893787hydrochloride', 'HY-19705B', 'CS-7968', 'MS-25996', '4-N-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;trihydrochloride', 'PF-3893787 (hydrochloride)', 'Adriforant', 'Adriforant (hydrochloride)', '2096455-90-0']"	262.190595	-0.4630299999999985	positive	mcebio	pluskal_mce_1D1_P7_id
LZLBRISQTJVZNP-UHFFFAOYSA-N	LZLBRISQTJVZNP	CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1	CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1	GSK2981278	['GSK2981278', '1474110-21-8', 'ROR gama modulator 1', 'N-(4-ethylphenyl)-3-(hydroxymethyl)-N-isobutyl-4-((tetrahydro-2H-pyran-4-yl)methoxy)benzenesulfonamide', 'GSK-2981278', 'CHEMBL4225088', 'L49V5G013I', 'N-(4-ethylphenyl)-3-(hydroxymethyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide', 'Benzenesulfonamide, N-(4-ethylphenyl)-3-(hydroxymethyl)-N-(2-methylpropyl)-4-((tetrahydro-2H-pyran-4-yl)methoxy)-', 'Benzenesulfonamide, N-(4-ethylphenyl)-3-(hydroxymethyl)-N-(2-methylpropyl)-4-[(tetrahydro-2H-pyran-4-yl)methoxy]-', 'UNII-L49V5G013I', 'GTPL9661', 'SCHEMBL15352875', 'LZLBRISQTJVZNP-UHFFFAOYSA-N', 'BCP17156', 'EX-A1179', 'ZIC11021', 'BDBM50461084', 's6610', 'AKOS030526564', 'CS-5449', 'AC-36054', 'BS-15442', 'HY-19770', 'A911458', 'GSK-2981278;GSK 2981278;ROR gama modulator 1', 'GSK2981278', 'GSK2981278', '1474110-21-8']	461.223594	3.337550000000002	both	mcebio	pluskal_mce_1D1_P7_id
QKTRIGNWBRHBFV-DUXPYHPUSA-N	QKTRIGNWBRHBFV	CN1CCN(C(=O)C=Cc2ccc([N+](=O)[O-])o2)CC1	CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1	NSC59984	['NSC59984', '803647-40-7', '(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one', 'NSC 59984', 'NSC-59984', 'MLS000737358', '1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one', 'NSC59984,NCI59984', 'SMR000528276', 'CHEMBL1979662', 'SCHEMBL17071991', 'SCHEMBL17654893', 'BDBM96260', 'cid_5356520', 'EX-A776', '(2E)-1-(4-METHYLPIPERAZIN-1-YL)-3-(5-NITROFURAN-2-YL)PROP-2-EN-1-ONE', 'HMS2885J20', 'BCP16647', 'MFCD29905462', 's8106', 'AKOS030525998', 'CCG-267098', 'CS-5382', 'AC-32965', 'BS-18159', 'HY-19726', 'NSC59984, >=98% (HPLC)', 'EN300-245475', 'EN300-21685041', 'J-690353', 'Z116302242', '(E)-1-(4-methylpiperazino)-3-(5-nitro-2-furyl)prop-2-en-1-one', '(2e)-1-(4-methyl-1-piperazinyl)-3-(5-nitro-2-furyl)-2-propen-1-one', '(E)-1-(4-methyl-1-piperazinyl)-3-(5-nitro-2-furanyl)-2-propen-1-one', '2643927-71-1', 'N-[1,3-Dimethyl-2-oxo-6-(1-pyrrolidinyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide', 'A13413', 'NSC59984', 'NSC59984', '803647-40-7']	265.106256	0.5396800000000002	positive	mcebio	pluskal_mce_1D1_P7_id
UHDOJINBFLDQJM-UHFFFAOYSA-N	UHDOJINBFLDQJM	CC(C)(C)S(=O)(=O)c1c(OCCO)cc2ncnc(Nc3cc4c(cc3)scn4)c2c1	CC(C)(C)S(=O)(=O)c1c(OCCO)cc2ncnc(Nc3cc4c(cc3)scn4)c2c1	RIP2 kinase inhibitor 1	['RIP2 kinase inhibitor 1', '1423186-80-4', 'GSK2983559 active metabolite', 'CHEMBL4514780', '2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethanol', '2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol', 'RIPK2 inhibitor 5', 'SCHEMBL14697655', 'GTPL10419', 'UHDOJINBFLDQJM-UHFFFAOYSA-N', 'BCP24219', 'EX-A5567', 'YGC18680', 'BDBM50516677', 'AKOS032945042', 'compound 5 [PMID: 31265286]', 'CS-5912', 'HY-19764', 'MS-28390', 'F85445', 'RIP2 kinase inhibitor 1 ;GSK-2983559;GSK 2983559', '2-((4-(benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethanol', '2-{[4-(1,3-BENZOTHIAZOL-5-YLAMINO)-6-(2-METHYLPROPANE-2-SULFONYL)QUINAZOLIN-7-YL]OXY}ETHANOL', 'KA2', 'RIPK2 inhibitor 1', 'A16312', 'RIP2 kinase inhibitor 1', 'GSK2983559 active metabolite', '1423186-80-4']	458.108247	1.7379199999999997	both	mcebio	pluskal_mce_1D1_P7_id
XOBIGRNRXCAMJQ-UHFFFAOYSA-N	XOBIGRNRXCAMJQ	CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1	CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1	Dp44mT	['Dp44mT', '152095-12-0', 'Iron Chelator, Dp44mT', '2-(Di(pyridin-2-yl)methylene)-N,N-dimethylhydrazinecarbothioamide', '3-(Dipyridin-2-ylmethylideneamino)-1,1-dimethylthiourea', 'CHEMBL385064', '2,N-dimethylsemicarbazone', 'Iron Chelator', 'Dp44mT?', 'Hydrazinecarbothioamide, 2-(di-2-pyridinylmethylene)-N,N-dimethyl-', 'Di-2-pyridylketone-4,4,-dimethyl-3-thiosemicarbazone', 'SCHEMBL1025308', 'DTXSID80438322', 'SMSSF-0625533', 'BCP15939', 'CGA09512', 'EX-A2542', 'BDBM50554640', 'Dp44mT, >=98% (HPLC)', 'MFCD20527329', 'NSC744381', 's7909', 'AKOS030603691', 'AMS_CNC_ID-343098670', 'CCG-267326', 'NSC-744381', 'BS-15546', 'HY-18973', 'CS-0014820', 'C72884', 'A921110', 'di-2-pyridyl ketone 4,4-dimethylthiosemicarbazone', 'J-008883', '3-[bis(2-pyridyl)methyleneamino]-1,1-dimethyl-thiourea', '2-[di(Pyridin-2-yl)methylidene]-N,N-dimethylhydrazinecarbothioamide', '2-(Di(pyridin-2-yl)methylene)-N,N-dimethylhydrazine-1-carbothioamide', 'Dp-44mT', 'Dp44mT', 'Dp44mT', '152095-12-0']	285.104816	1.5556800000000002	positive	mcebio	pluskal_mce_1D1_P7_id
FMYKJLXRRQTBOR-BZSNNMDCSA-N	FMYKJLXRRQTBOR	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O	Calpain inhibitor I	['Calpain inhibitor I', '110044-82-1', 'MG-101', 'Acetylleucyl-leucyl-norleucinal', 'N-Ac-Leu-leu-norleucinal', 'Ac-Leu-leu-nle-al', 'N-acetylleucylleucylnorleucinal', 'Ac-LLnL-CHO', 'MG-101 (ALLN)', 'N-acetyl-Leu-Leu-norLeu-al', 'CHEBI:2423', 'CHEMBL304784', 'MG101', 'MFCD00065505', 'MG 101', 'Calpain inhibitor I;Ac-LLnL-CHO;ALLN', '(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(1S)-1-formylpentyl]-4-methylpentanamide', '(S)-2-acetamido-N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-4-methyl-N-((S)-1-oxohexan-2-yl)pentanamide', '2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE', 'N-Acetyl-leucyl-leucyl-norleucinal', 'CALPAIN IHIBITOR I', 'Ac-Leu-Leu-L-norleucinal', 'LLNL', 'Ac-Leu-Leu-Nle-H', 'Ac-Leu-Leu-Nle-CHO', 'UPCMLD-DP120', 'N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]-L-leucinamide', 'BSPBio_001559', 'KBioGR_000279', 'KBioSS_000279', 'SCHEMBL231491', 'Ac-Leu-Leu-Nle-CHO; ALLN', 'UPCMLD-DP120:001', 'UPCMLD-DP120:002', 'BCBcMAP01_000098', 'KBio2_000279', 'KBio2_002847', 'KBio2_005415', 'KBio3_000557', 'KBio3_000558', 'DTXSID70911457', 'FMYKJLXRRQTBOR-BZSNNMDCSA-N', 'Bio2_000279', 'Bio2_000759', 'HMS1361N21', 'HMS1791N21', 'HMS1989N21', 'HMS3402N21', 'EX-A3085', 'BDBM50069792', 's7386', 'AKOS024457579', 'CCG-208037', 'CS-4961', 'DB07558', 'N-acetyl-L-leucyl-L-leucyl-L-leucinal', 'IDI1_034029', 'NCGC00161662-01', 'NCGC00161662-02', 'NCGC00161662-03', 'NCGC00161662-08', '(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide', 'BS-48888', 'Calpain Inhibitor I, >=97.0% (TLC)', 'HY-18964', 'N-Acetyl-L-leucyl-L-leucyl-L-norleucinal', 'N-Acetyl-L-leucine-L-leucine-L-norleucinal', 'ALLN - CAS 110044-82-1', 'n-acetyl-l-leucinyl-l-leucinyl-l-norleucinal', 'NS00069341', 'Calpain Inhibitor I, >=97% (TLC), powder', 'E78366', 'J-002364', 'BRD-K35923252-001-01-0', 'N-{N-[N-Acetyl-(S)-leucyl]-(S)-leucyl}norleucinal', 'Q27096777', 'N-acetyl-L-leucyl-N-[(2S)-1-oxohexan-2-yl]-L-leucinamide', 'Calpain Inhibitor I, N-Acetyl-Leu-Leu-norleucinal, synthetic', 'L-Leucinamide, N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]-', 'N-[N-(N-Acetyl-L-leucyl)-L-leucyl]-L-norleucine, aldehyde deriv.', '(S)-2-acetamido-4-methyl-N-((S)-4-methyl-1-oxo-1-((S)-1-oxohexan-2-ylamino)pentan-2-yl)pentanamide', '2-[(1-Hydroxyethylidene)amino]-N-{1-hydroxy-4-methyl-1-[(1-oxohexan-2-yl)imino]pentan-2-yl}-4-methylpentanimidic acid', 'ALLN, Ac-LLnL-CHO, MG-101, N-Acetyl-Leu-Leu-Norleu-al, N-Acetyl-L-leucyl-L-leucyl-L-norleucinal', 'Calpain inhibitor-1', 'Calpain Inhibitor I, ALLN', 'Ac-LL-Nle-aldehyde', 'Ac-Leu-Leu-Nle-aldehyde', 'Calpain inhibitor I; Ac-LLnL-CHO; ALLN', 'Calpain inhibitor I', 'MG-101', '110044-82-1']	383.278407	1.9420000000000004	both	mcebio	pluskal_mce_1D1_P8_id
YLXDSYKOBKBWJQ-LBPRGKRZSA-N	YLXDSYKOBKBWJQ	CCC(=O)NCCC1CCc2c1c1c(cc2)OCC1	CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1	Ramelteon	['Ramelteon', '196597-26-9', 'Rozerem', 'TAK-375', '(S)-N-[2-(1,6,7,8-tetrahydro-2H-indeno-[5,4-b]furan-8-yl)ethyl]propionamide', 'TAK375', '(S)-N-(2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl)propionamide', 'UNII-901AS54I69', 'HSDB 7787', '901AS54I69', 'CHEMBL1218', 'DTXSID6045951', 'N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide', 'Ramelteon [USAN]', 'RAMELTEON (MART.)', 'RAMELTEON [MART.]', 'Propanamide, N-(2-((8S)-1,6,7,8-tetrahydro-2H-indeno(5,4-b)furan-8-yl)ethyl)-', 'N-[2-[(8S)-1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl]propanamide', 'N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide', 'N-{2-[(8S)-1H,2H,6H,7H,8H-INDENO[5,4-B]FURAN-8-YL]ETHYL}PROPANAMIDE', 'SMR002544684', 'Rozerem (TN)', 'SR-05000001957', 'DTXCID4025951', 'ramelteonum', 'Ramelteon (JAN/USAN/INN)', '(S)-N-(2-(1,6,7,8-tetrahydro-2H-indeno-(5,4)furan-8-yl)ethyl)propionamide', '(S)-N-(2-[1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl)propionamide', '(S)-N-[2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl]propionamide', 'N-(2-((8S)-1,6,7,8-Tetrahydro-2H-indeno(5,4-b)furan-8-yl)ethyl)propanamide', 'Ramelteon [USAN:INN:BAN:JAN]', 'JEV', 'RAMELTEON [INN]', 'RAMELTEON [JAN]', 'RAMELTEON [HSDB]', 'RAMELTEON [VANDF]', 'Ramelteon (TAK-375)', 'RAMELTEON [WHO-DD]', '(-)-N-(2-(((8S)-1,6,7,8-Tetrahydro-2H-indeno(5,4-b)furan-8-yl)ethyl)propanamide', 'SCHEMBL29237', 'BSPBio_002318', 'MLS003915619', 'MLS006010029', 'TAK-375SL', 'SPECTRUM1505817', 'GTPL1356', 'RAMELTEON [ORANGE BOOK]', 'N05CH02', 'TAK 375', 'CHEBI:109549', 'YLXDSYKOBKBWJQ-LBPRGKRZSA-N', 'HMS1922H18', 'HMS2093F12', 'HMS3884K07', 'HY-A0014', 'BDBM50118470', 'MFCD08067736', 's1259', 'Ramelteon 1.0 mg/ml in Acetonitrile', 'AKOS015895741', 'AC-5275', 'AM84670', 'CCG-213557', 'CS-0382', 'DB00980', 'N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide', 'NCGC00178707-03', 'NCGC00178707-05', 'AS-15740', 'SBI-0206874.P001', 'NS00069667', 'R0216', 'SW219712-1', 'D02689', 'EN300-219936', 'AB01274760-01', 'AB01274760_02', 'AB01274760_03', 'Q417689', 'J-502508', 'SR-05000001957-1', 'SR-05000001957-3', 'BRD-K28761891-001-01-0', 'BRD-K28761891-001-04-4', 'Z2037281108', '1-BOC-2-[(4-FLUORO-PHENYLAMINO)-METHYL]-PIPERIDINE', 'N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-indacen-8-yl)-ethyl]-propionamide(S)-(-)-22b', 'N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzoxol-8-yl]ethyl]propanamide', 'PROPANAMIDE, N-(2-((8S)-1,6,7,8-TETRAHYDRO-2H-INDENO(5,4-beta)FURAN-8-YL)ETHYL)-', '(-)-N-(2-(((8S)-1,6,7,8-TETRAHYDRO-2H-INDENO(5,4-.BETA.)FURAN-8-YL)ETHYL)PROPANAMIDE', '(-)-N-(2-(((8S)-1,6,7,8-TETRAHYDRO-2H-INDENO(5,4-beta)FURAN-8-YL)ETHYL)PROPANAMIDE', 'PROPANAMIDE, N-(2-((8S)-1,6,7,8-TETRAHYDRO-2H-INDENO(5,4-.BETA.)FURAN-8-YL)ETHYL)-', 'ACT06830', '(S)-N-(2-(2,6,7,8-tetrahydro-1H-indeno[5,4-b]furan-8-yl)ethyl)propionamide', 'Ramelteon', 'Ramelteon', '196597-26-9']	259.157229	1.94106	positive	mcebio	pluskal_mce_1D1_P8_id
SXHQLPHDBLTFPM-UHFFFAOYSA-N	SXHQLPHDBLTFPM	O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1	O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1	KML-29	['KML-29', '1380424-42-9', 'KML29', '1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate', '1,1,1,3,3,3-hexafluoropropan-2-yl 4-(bis(benzo[d][1,3]dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylate', '1,1,1,3,3,3-HEXAFLUOROPROPAN-2-YL 4-[BIS(2H-1,3-BENZODIOXOL-5-YL)(HYDROXY)METHYL]PIPERIDINE-1-CARBOXYLATE', 'GTPL9482', 'CHEMBL3901007', 'SCHEMBL15100615', 'BDBM179929', 'DTXSID301043066', 'AMY20520', 'BCP16466', 'EX-A2456', 'AKOS024458389', 'CS-4992', 'US9133148, 1a', 'AC-35500', 'AS-55865', 'HY-18977', 'A902108', '1,1,1,3,3,3-Hexafluoro-2-propanyl 4-[bis(1,3-benzodioxol-5-yl)(hydroxy)methyl]-1-piperidinecarboxylate', '4-[Bis(1,3-benzodioxol-5-yl)hydroxymethyl]-1-piperidinecarboxylic acid 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester;KML29', 'KML 29', '4-[Bis(1,3-benzodioxol-5-yl)hydroxymethyl]-1-piperidinecarboxylic acid 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester', 'KML-29', 'KML29', '1380424-42-9']	549.122221	2.762640000000001	negative	mcebio	pluskal_mce_1D1_P8_id
NVEDPFICKAIHKD-NGYBGAFCSA-N	NVEDPFICKAIHKD	O=C(COc1c(Cl)cc(Cl)cc1Cl)NN=Cc1ccc[nH]1	O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1	ML239	"['ML239', '1378872-36-6', 'MLS003442353', ""(E)-N'-((1H-Pyrrol-2-yl)methylene)-2-(2,4,6-trichlorophenoxy)acetohydrazide"", 'N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide', 'ML 239', 'DEV 4', 'AT-CSC-18', 'CHEMBL2086638', 'SCHEMBL14745751', 'SCHEMBL14745753', 'CHEBI:93468', 'AKOS025293483', 'AS-16695', 'CID 49843203', 'HY-19971', 'ML239, >=98% (HPLC)', 'SMR002121604', 'CS-0017468', 'BRD-K01121114-001-01-9', 'BRD-K01121114-001-03-5', 'ML239', 'ML239', '1378872-36-6']"	344.98386	2.98688	both	mcebio	pluskal_mce_1D1_P8_id
OCUQMWSIGPQEMX-UHFFFAOYSA-N	OCUQMWSIGPQEMX	CCNC(=O)C#Cc1cc2c(cc1)c(C(=Nc1ccc(CN(C)C)cc1)c1ccccc1)c(O)[nH]2	CCNC(=O)C#Cc1cc2c(cc1)c(C(=Nc1ccc(CN(C)C)cc1)c1ccccc1)c(O)[nH]2	BI-847325	['BI-847325', '1207293-36-4', '(Z)-3-(3-(((4-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide', 'BI 847325', 'BI847325', 'QXD8ZW7UVZ', '3-(3-(((4-((Dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide', '2128698-24-6', '3-[(3~{z})-3-[[[4-[(Dimethylamino)methyl]phenyl]amino]-Phenyl-Methylidene]-2-Oxidanylidene-1~{h}-Indol-6-Yl]-~{n}-Ethyl-Prop-2-Ynamide', '(Z)-3-(3-((4-((dimethylamino)methyl)phenylamino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide', '2-Propynamide, 3-((3Z)-3-(((4-((dimethylamino)methyl)phenyl)amino)phenylmethylene)-2,3-dihydro-2-oxo-1H-indol-6-yl)-N-ethyl-', '2-Propynamide, 3-(3-(((4-((dimethylamino)methyl)phenyl)amino)phenylmethylene)-2,3-dihydro-2-oxo-1H-indol-6-yl)-N-ethyl-', '3-((3Z)-3-((4-(Dimethylaminomethyl)anilino)-phenyl-methylene)-2-oxo-indolin-6-yl)-N-ethyl-prop-2-ynamide', '3-(3-(((4-((Dimethylamino)methyl)phenyl)amino)phenylmethylene)-2,3-dihydro-2-oxo-1H-indol-6-yl)-N-ethyl-2-propynamide', '3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-6-yl]-N-ethylprop-2-ynamide', '3-[3-[[[4-[(Dimethylamino)methyl]phenyl]amino]phenylmethylene]-2,3-dihydro-2-oxo-1H-indol-6-yl]-N-ethyl-2-propynamide', '5U5', 'UNII-QXD8ZW7UVZ', 'SCHEMBL4081822', 'CHEMBL3699142', 'CHEMBL4303500', 'SCHEMBL10326049', 'GTPL12661', 'BDBM142744', 'C29H28N4O2', 'BCP15994', 'EX-A1727', 'NSC799360', 's7843', 'AKOS026674081', 'AKOS030238788', 'CCG-269395', 'CS-6291', 'NSC-799360', 'SB23246', 'NCGC00481575-01', 'AC-29870', 'AS-56076', 'HY-18955', 'US8937095, 6', 'Q27456034', '3-((3Z)-3-(((4-((DIMETHYLAMINO)METHYL)PHENYL)AMINO)(PHENYL)METHYLENE)-2-OXO-2,3-DIHYDRO-1H-INDOL-6-YL)-N-ETHYL-2-PROPYNAMIDE', '3-[(3Z)-3-[({4-[(dimethylamino)methyl]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indol-6-yl]-N-ethylprop-2-ynamide', 'BI-847325', 'BI-847325', '1207293-36-4']	464.221226	3.101520000000002	both	mcebio	pluskal_mce_1D1_P8_id
XLOGLWKOHPIJLV-UHFFFAOYSA-N	XLOGLWKOHPIJLV	CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1	CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1	GSK583	"['GSK583', '1346547-00-9', 'GSK 583', 'CHEMBL3823499', '6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine', '6-(Tert-Butylsulfonyl)-N-(5-Fluoro-2h-Indazol-3-Yl)quinolin-4-Amine', 'N-(5-fluoro-1H-indazol-3-yl)-6-(2-methylpropane-2-sulfonyl)quinolin-4-amine', 'GSK-583', 'GTPL9134', 'SCHEMBL2595766', 'SCHEMBL25800921', ""GSK'583"", 'BCP25523', 'EX-A2415', 'GSK 583; GSK-583', 'BDBM50184765', 'GSK-2616583A', 'MFCD30343846', 's8261', 'AKOS030632790', 'CCG-268637', 'CS-5543', 'SB18993', '6-[(1,1-Dimethylethyl)sulfonyl]-N-(5-fluoro-1H-indazol-3-yl)-4-quinolinamine', 'AC-33087', 'AS-55869', 'BG163813', 'HY-100339', 'A903270', 'Q27077913', '6(tert-Butylsulfonyl)N(5-fluoro1Hindazol-3-yl)quinolin-4-amine', '6-(t-butylsulfonyl)-N-(5-fluoro-1h-indazol-3-yl)quinolin-4-amine', '6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine', ""6a?tert-Butylsulfonyl)a'Na?5-fluoroa?Ha'indazol-3-yl)quinolin-4-amine"", '6GD', 'J3.614.936A', 'A16311', 'GSK583', 'GSK583', '1346547-00-9']"	398.121275	2.8399300000000007	both	mcebio	pluskal_mce_1D1_P8_id
JHBWYQRKOUBPCA-UHFFFAOYSA-N	JHBWYQRKOUBPCA	COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2	COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2	FRENTIZOLE	"['FRENTIZOLE', '26130-02-9', 'Frentizol', 'Compound 53616', '1-(6-Methoxy-2-benzothiazolyl)-3-phenylurea', ""Urea, N-(6-methoxy-2-benzothiazolyl)-N'-phenyl-"", '1-(6-methoxybenzo[d]thiazol-2-yl)-3-phenylurea', 'MLS000555007', 'CHEMBL128988', 'DTXSID5046279', '1-(6-methoxybenzothiazol-2-yl)-3-phenylurea', '3-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylurea', '7EY946394I', 'NCGC00160657-01', 'SMR000147124', '1-(6-Methoxy-benzothiazol-2-yl)-3-phenyl-urea', 'DTXCID3026279', 'Frentizolum', 'CAS-26130-02-9', 'Frentizol [INN-Spanish]', 'Frentizolum [INN-Latin]', 'LY 53616', 'Frentizole [USAN:INN:BAN]', 'UNII-7EY946394I', '1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylurea', 'FRENTIZOLE [INN]', 'Frentizole (USAN/INN)', 'Opera_ID_1653', 'FRENTIZOLE [USAN]', 'FRENTIZOLE [WHO-DD]', 'Oprea1_516941', 'COMPOUND-53616', 'cid_33334', 'MLS001201824', 'SCHEMBL599582', 'SCHEMBL18313924', 'HMS2233G12', 'HMS3370C02', 'BBA13002', 'Tox21_111964', 'BDBM50189352', 's2418', 'AKOS001049350', 'Tox21_111964_1', 'CS-0841', 'NCGC00160657-03', 'BS-42180', 'HY-15374', 'NS00122519', 'D00159', 'F21331', 'EN300-1700017', 'BRD-K07202345-001-15-2', ""N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-phenylurea"", 'Q27268177', 'Z44584301', '1-(6-METHOXY-3H-BENZOTHIAZOL-2-YLIDENE)-3-PHENYL-UREA', 'STK078558', 'FRENTIZOLE', 'Frentizole', '26130-02-9']"	299.072848	2.29685	both	mcebio	pluskal_mce_1D1_P8_id
WCZLNJTXHZPHLM-UHFFFAOYSA-N	WCZLNJTXHZPHLM	Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1	Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1	INH6	['INH6', '1001753-24-7', 'N-(4-mesitylthiazol-2-yl)benzamide', 'N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide', 'N-[4-(2,4,6-Trimethylphenyl)thiazol-2-yl]benzamide', 'N-(4-(2,4,6-trimethylphenyl)thiazol-2-yl)benzamide', 'INH6?', 'CHEMBL470370', 'N-[4-(2,4,6-Trimethylphenyl)-2-thiazolyl]-benzamide', 'SCHEMBL12249704', 'EX-A515', 'HMS3653H09', 'BCP11030', 'BQB75324', 'MFCD04722622', 's7494', 'AKOS016364043', 'AM85436', 'CCG-267731', 'CS-6433', 'NCGC00386342-01', 'AC-33048', 'BS-14140', 'DA-48452', 'HY-100541', 'SW219306-1', 'Hec1/Nek2 Mitotic Pathway Inhibitor II, INH6', 'A897561', 'J-690002', 'FT-0764918', 'A14200', 'INH6', 'INH6', '1001753-24-7']	322.113984	4.008190000000003	both	mcebio	pluskal_mce_1D1_P8_id
XRQSPUXANRGDAV-UHFFFAOYSA-N	XRQSPUXANRGDAV	COc1c2c(=O)cc(-c3ccccc3)oc2ccc1	COc1c2c(=O)cc(-c3ccccc3)oc2ccc1	5-Methoxyflavone	['5-Methoxyflavone', '42079-78-7', '5-methoxy-2-phenylchromen-4-one', '5-methoxy-2-phenyl-4h-chromen-4-one', 'CHEMBL16685', 'MFCD00016942', '5-Methoxy-2-phenyl-4-benzopyrone', '4H-1-Benzopyran-4-one, 5-methoxy-2-phenyl-', '5-Methoxy-2-phenyl-chromen-4-one', 'EINECS 255-652-0', 'ST069360', 'Oprea1_842256', 'Oprea1_859852', 'BIDD:ER0473', 'ghl.PD_Mitscher_leg0.1155', 'MEGxp0_001704', 'SCHEMBL1629391', 'ACon1_000175', 'DTXSID40194917', 'CHEBI:181154', 'XRQSPUXANRGDAV-UHFFFAOYSA-N', 'BDBM50296862', 's4782', 'AKOS000599908', 'CCG-208437', 'NCGC00142613-01', 'NCGC00142613-02', 'NCGC00142613-03', 'NCGC00180810-01', 'AS-62240', 'PD056554', 'HY-107790', 'CS-0030664', 'FT-0620566', 'M2365', 'NS00056780', 'T72452', 'SR-05000002253', 'SR-05000002253-2', 'BRD-K81383664-001-01-2', 'ethyl4-(2-fluorophenyl)-2-methylpyrimidine-5-carboxylate', '5-Methoxyflavone', '5-Methoxyflavone', '42079-78-7']	252.078644	3.097640000000001	positive	mcebio	pluskal_mce_1D1_P8_id
BDYDINKSILYBOL-WMZHIEFXSA-N	BDYDINKSILYBOL	COc1c2c(cc(C(=O)N3CCC(O)C(N)C3)c1)nc(-c1cc3ccccc3n1CC1CC1)n2C	COc1c2c(cc(C(=O)N3CC[C@@H](O)[C@@H](N)C3)c1)nc(-c1cc3ccccc3n1CC1CC1)n2C	1652629-23-6	['1652629-23-6', 'CHEMBL4539512', 'GSK-484', 'GSK 484', '((3S,4R)-3-amino-4-hydroxypiperidin-1-yl)(2-(1-(cyclopropylmethyl)-1H-indol-2-yl)-7-methoxy-1-methyl-1H-benzo[d]imidazol-5-yl)methanone', 'GTPL8577', 'SCHEMBL18247692', 'GSK 484;GSK-484', 'BCP29696', 'BDBM50532282', 'NSC819757', 'NSC-819757', 'NCGC00480912-02', 'AC-31536', 'Q27077908', '[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone', '1652591-81-5', 'GSK484 (hydrochloride)', 'GSK484', 'GSK484 HCl', 'GSK484 hydrochloride', '((3S,4R)-3-Amino-4-hydroxypiperidin-1-yl)(2-(1-(cyclopropylmethyl)-1H-indol-2-yl)-7-methoxy-1-methyl-1H-benzo[d]imidazol-5-yl)methanone hydrochloride', 'PAD4 inhibitor GSK484', '1652591-81-5 (HCl)', 'AOB6992', 'GSK-484 hydrochloride', 'AOB6992GTPL8577', 'CHEMBL5081624', 'GTPL8577;AOB6992', 'EX-A2392', 's7803', 'AKOS037643581', 'AC-31537', 'AS-16989', 'BG163670', 'GSK484, >=98% (HPLC)', 'HY-100514', 'CS-0019653', 'D80487', 'A902629', '((3S,4R)-3-Amino-4-hydroxypiperidin-1-yl)(2-(1-', '(cyclopropylmethyl)-1H-indol-2-yl)-7-methoxy-1-methyl-', '(3S,4R)-3-amino-1-{2-[1-(cyclopropylmethyl)-1H-indol-2-yl]-7-methoxy-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperidin-4-ol hydrochloride', '[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride', '1652629-23-6', 'GSK484 (hydrochloride)', '1652591-81-5']	473.24269	1.3937199999999998	positive	mcebio	pluskal_mce_1D1_P8_id
GAIOPWBQKZMUNO-UHFFFAOYSA-N	GAIOPWBQKZMUNO	CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1	CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1	CDKI-73	['CDKI-73', '1421693-22-2', 'Asnuciclib', 'CDKI73', 'Asnuciclib [INN]', '235XBY3N9F', 'CHEMBL2347597', '3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide', '3-((5-fluoro-4-(4-methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-yl)amino)benzenesulfonamide', '3-((5-Fluoro-4-(4-methyl-2-(methylamino)-1,3-thiazol-5- yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide', '3-((5-Fluoro-4-(4-methyl-2-(methylamino)-5-thiazolyl)-2-pyrimidinyl)amino)benzenesulfonamide', '3-({5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5- yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide', '3-[[5-Fluoro-4-[4-methyl-2-(methylamino)-5-thiazolyl]-2-pyrimidinyl]amino]benzenesulfonamide', 'Benzenesulfonamide, 3-((5-fluoro-4-(4-methyl-2-(methylamino)-5-thiazolyl)-2-pyrimidinyl)amino)-', 'Benzenesulfonamide, 3-[[5-fluoro-4-[4-methyl-2-(methylamino)-5-thiazolyl]-2-pyrimidinyl]amino]-', 'UNII-235XBY3N9F', 'SCHEMBL15525128', 'GTPL12074', 'GAIOPWBQKZMUNO-UHFFFAOYSA-N', 'EX-A2385', 'WGC69322', 'BDBM50431360', 'NSC782880', 's7773', 'AKOS030526509', 'CS-3953', 'NSC-782880', 'compound 12e [PMID: 23301767]', 'AC-36050', 'HY-12445', 'MS-26626', 'F85122', 'A925431', '3-(5-Fluoro-4-(4-methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)benzene sulfonamide', 'LS-007', 'CDKI-73', 'CDKI-73', '1421693-22-2']	394.068194	0.7957500000000004	both	mcebio	pluskal_mce_1D1_P9_id
ZJDRIKAAFJMYGX-JKSUJKDBSA-N	ZJDRIKAAFJMYGX	O=C(O)C1Cc2c([nH]c3ccccc23)C(c2c(Cl)cc(Cl)cc2)N1	O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1	1679333-73-3	['1679333-73-3', 'MMV008138', '(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid', 'CHEMBL3404017', 'SCHEMBL17760647', 'AKOS040733763', 'MS-25716', 'HY-123561', 'CS-0092783', 'G16886', 'Q39630252', '1679333-73-3', 'MMV008138', '1679333-73-3']	360.043233	3.570450000000002	both	mcebio	pluskal_mce_1D1_P9_id
QYOJMNDDVVEPFN-UHFFFAOYSA-N	QYOJMNDDVVEPFN	O=S(=O)(NCCCN1c2ccccc2CCc2c1cc(Cl)cc2)c1ccc(OC(F)(F)F)cc1	O=S(=O)(NCCCN1c2ccccc2CCc2c1cc(Cl)cc2)c1ccc(OC(F)(F)F)cc1	RTC-5	['RTC-5', '1423077-49-9', 'N-(3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl)-4-(trifluoromethoxy)benzenesulfonamide', 'N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide', 'CHEMBL3612693', 'SCHEMBL14706976', 'YGC07749', 'AKOS040736891', 'MS-29486', 'HY-123952', 'CS-0087637', 'G16983', 'Z3662047849', 'N-[3-(3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide', 'N-[3-[3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine-5-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide', 'TRC-382', 'RTC-5', 'RTC-5', '1423077-49-9']	510.099176	4.402840000000004	both	mcebio	pluskal_mce_1D1_P9_id
FZQYCOUBRJEYBC-UHFFFAOYSA-N	FZQYCOUBRJEYBC	O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2c3c(F)cc(F)c2)nc2c1CCCC2	O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2c3c(F)cc(F)c2)nc2c1CCCC2	RK-287107	"['RK-287107', '2171386-10-8', ""2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one"", 'CHEMBL4448872', ""2-(4,6-difluoro-1-(2-hydroxyethyl)spiro[indoline-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one"", 'RK 287107', 'SCHEMBL21989257', 'GTPL10673', 'AMY11305', 'BCP30401', 'EX-A2984', 'BDBM50511566', 'ZB1535', 'AKOS037649118', 'AKOS040742556', 'AC-35616', 'BR170584', 'BS-16628', 'RK287107', 'HY-123892', 'CS-0086761', 'S8876', 'G16726', 'RK 287107; RK287107', ""2-[4,6-difluoro-1-(2-hydroxyethyl)-2H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one"", 'RK-287107', 'RK-287107', '2171386-10-8']"	416.202383	2.2519400000000003	both	mcebio	pluskal_mce_1D1_P9_id
MRPGRAKIAJJGMM-OCCSQVGLSA-N	MRPGRAKIAJJGMM	CN1CCC(c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)C1CO	CN1CC[C@@H](c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)[C@@H]1CO	Voruciclib	['Voruciclib', '1000023-04-0', 'Voruciclib [INN]', 'P1446A-05', 'W66XP666AM', '2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one', 'CHEMBL3905910', '2-(2-Chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2-(2-chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl)-', 'UNII-W66XP666AM', '2-(2-Chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4H-chromen-4-one', 'Voruciclib?', 'VORUCICLIB [WHO-DD]', 'C22H19ClF3NO5', 'GTPL9923', 'SCHEMBL3108205', 'MRPGRAKIAJJGMM-OCCSQVGLSA-N', 'EX-A1056', 'BDBM50193104', 'NSC784284', 'P1446A', 'AKOS032946185', 'DB15157', 'NSC-784284', 'NCGC00387877-01', 'AC-31553', 'AS-82346', 'HY-12422', 'CS-0011273', 'P-1446', 'Q27292377', '2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-4H-1-benzopyran-4-one', '1000023-05-1', 'Voruciclib (hydrochloride)', 'Voruciclib hydrochloride', 'UNII-8BEP29W01U', '8BEP29W01U', '4H-1-Benzopyran-4-one, 2-(2-chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl)-, hydrochloride (1:1)', '2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride', 'SCHEMBL2441390', 'HY-12422A', 'VORUCICLIB HYDROCHLORIDE, (+)-', 'MS-29403', 'CS-0016536', 'Q27270146', 'Voruciclib', 'Voruciclib (hydrochloride)', '1000023-05-1']	469.090385	3.380610000000003	both	mcebio	pluskal_mce_1D1_P9_id
KJQFBVYMGADDTQ-UHFFFAOYSA-N	KJQFBVYMGADDTQ	CCCCS(=N)(=O)CCC(N)C(=O)O	CCCCS(=N)(=O)CCC(N)C(=O)O	5072-26-4	['5072-26-4', 'BUTHIONINE SULFOXIMINE', 'Butionine sulfoximine', 'Buthionine sulphoximine', '2-Amino-4-(butylsulfonimidoyl)butanoic acid', 'DL-Buthionine-[S,R]-sulfoximine', 'Buthionine sulfoxamine', 'D,L-Buthionine-(S,R)-sulfoximine', 'DL-Buthionine-(S,R)-sulfoximine', 'Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)-', '2-Amino-4-(S-butylsulfonimidoyl)butanoic acid', 'DL-Buthionine-sulfoximine', 'Buthionine-S,R-sulfoximine', 'NSC 381100', 'dl-buthionine (s,r)-sulfoximine', '2-azaniumyl-4-(butylsulfonimidoyl)butanoate', 'S-butyl-DL-homocysteine (S,R)-sulfoximine', 'LW4108Q0BV', 'CHEBI:28714', 'DL-butathionine-(S,R)-sulfoximine', 'MFCD00070309', 'NSC326231', 'NSC381100', 'NSC-381100', 'S-Butyl-DL-homocysteine-[S,R]-sulfoximine', '2-amino-4-(S-butylsulfonimidoyl)butyric acid', 'NSC 326231', 'BRN 2367136', 'Buthione sulfoximine', 'l-buthionine (s,r)-sulfoximine', '71765-30-5', 'BSO', 'UNII-LW4108Q0BV', 'DL-Buthionine-S,R-sulfoximine', 'Sulfoximine, S-(3-amino-3-carboxypropyl)-S-butyl-', 'Lopac0_000231', 'SCHEMBL62033', 'BSPBio_002464', 'SPECTRUM1505108', 'CHEMBL1256575', 'CHEMBL1627290', 'DTXSID6044434', 'CHEBI:176510', 'KJQFBVYMGADDTQ-UHFFFAOYSA-N', 'HMS3260P03', 'BUTHIONINE SULFOXIMINE [MI]', 'BCP24029', 'BCP27775', 'D,L-Buthionine-(S,R)-sulfoximine?', 'Tox21_500231', 's2433', 'AKOS022106364', 'DL-Buthionine-(S,R)-sulfoximine;BSO', 'BUTHIONINE SULFOXIMINE [WHO-DD]', 'CCG-204326', 'DB12870', 'LP00231', 'SDCCGSBI-0050219.P003', 'NCGC00015148-03', 'NCGC00015148-04', 'NCGC00015148-05', 'NCGC00015148-06', 'NCGC00015148-07', 'NCGC00015148-13', 'NCGC00093696-01', 'NCGC00093696-02', 'NCGC00093696-03', 'NCGC00260916-01', 'AS-67962', 'NCI60_002827', 'SY350404', '2-Amino-4-(butylsulfonimidoyl)butanoicacid', 'HY-106376', 'CS-0025687', 'EU-0100231', 'FT-0624379', 'FT-0627738', 'FT-0663956', 'DL-Buthionine-sulfoximine, >=99.0% (TLC)', '2-Amino-4-(butylsulfonimidoyl)butanoic acid #', 'B 2640', 'C04543', 'SR-01000075713', 'Q5002519', 'SR-01000075713-1', '2-amino-4-[butyl(imino)oxo-??-sulfanyl]butanoic acid', 'BRD-A04020513-001-01-9', 'dl-Buthionine(S,R)-sulfoximine (H-DL-Hcy(O,NH,Bu)-OH)', 'STL328818', 'D,L-Buthionine-(S,R)-sulfoximine (Butionine sulfoximine)', 'DL-Buthionine-(S,R)-sulfoximine (hydrochloride)', 'HY-106376B', 'CS-0096068', 'Buthionine sulfoximine (hydrochloride); BSO (hydrochloride)', '5072-26-4', 'DL-Buthionine-(S,R)-sulfoximine (hydrochloride)', '5072-26-4']	222.103813	0.6352699999999998	positive	mcebio	pluskal_mce_1D1_P9_id
VWLHWLSRQJQWRG-UHFFFAOYSA-O	VWLHWLSRQJQWRG	CC[N+](C)(C)c1cc(O)ccc1	CC[N+](C)(C)c1cc(O)ccc1	edrophonium	"['edrophonium', 'Tensilon', 'EDROPHONIUM ION', 'Edrophonum', '312-48-1', 'Benzenaminium, N-ethyl-3-hydroxy-N,N-dimethyl-', 'Edrophonium cation', 'Edrophone Chloride', 'ethyl-(3-hydroxyphenyl)-dimethylazanium', 'Edrofonio cloruro [DCIT]', 'N-ethyl-3-hydroxy-N,N-dimethylanilinium', '(3-hydroxyphenyl)dimethylethylammonium', '70FP3JLY7N', '3-hydroxy-N,N-dimethyl-N-ethylanilinium', 'Ethyl-(3-hydroxy-phenyl)-dimethyl-ammonium', 'N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium', 'CHEBI:251408', 'Ammonium, ethyl(m-hydroxyphenyl)dimethyl-(8CI)', 'Bromide, Edrophonium', 'ENLON-PLUS', 'NCGC00015409-02', 'CAS-116-38-1', 'UNII-70FP3JLY7N', 'Spectrum_000442', 'Edrophonium Chloride, 3', 'Prestwick0_000083', 'Prestwick1_000083', 'Prestwick2_000083', 'Prestwick3_000083', 'Spectrum2_001110', 'Spectrum4_000736', 'Spectrum5_001531', 'Lopac-E-3256', 'EDROPHONIUM [VANDF]', 'cid_8307', 'CHEMBL1104', 'Lopac0_000511', 'SCHEMBL34790', 'BSPBio_000006', 'BSPBio_002386', 'EDROPHONIUM [WHO-DD]', 'KBioGR_001032', 'KBioSS_000922', 'DivK1c_000809', 'SPBio_001220', 'SPBio_001945', 'BPBio1_000008', 'GTPL9073', 'DTXSID4046943', 'KBio1_000809', 'KBio2_000922', 'KBio2_003490', 'KBio2_006058', 'NINDS_000809', 'VWLHWLSRQJQWRG-UHFFFAOYSA-O', 'BDBM120262', 'CCG-204602', 'DB01010', 'IDI1_000809', 'NCGC00015409-01', 'NCGC00015409-03', 'NCGC00015409-04', 'NCGC00015409-05', 'NCGC00015409-06', 'NCGC00015409-07', 'NCGC00015409-08', 'NCGC00015409-15', 'NCGC00023975-03', 'AB00053796', 'ETHYL(M-HYDROXYPHENYL)DIMETHYLAMMONIUM', 'NS00015408', 'C06976', 'AB00053796_15', 'Q3177745', 'Enlon', '116-38-1', 'Edrophonium (chloride)', 'Edrophonium chloride', 'N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium chloride', 'Antirex', 'Tensilon chloride', 'Reversol', 'Edrophonii chloridum', 'Ethyl(m-hydroxyphenyl)dimethylammonium chloride', 'Cloruro de edrofonio', 'N-ethyl-3-hydroxy-N,N-dimethylanilinium chloride', ""Chlorure d'edrophonium"", 'Benzenaminium, N-ethyl-3-hydroxy-N,N-dimethyl-, chloride', 'NSC-759577', 'QO611KSM5P', 'MLS000028677', 'CHEBI:4759', 'DTXSID1022978', 'ethyl-(3-hydroxyphenyl)-dimethylazanium;chloride', 'SMR000058672', '(3-hydroxyphenyl)dimethylethylammonium chloride', '3-hydroxy-N,N-dimethyl-N-ethylanilinium chloride', 'DTXCID302978', 'Edrofonio cloruro', 'TENSILON PRESERVATIVE FREE', 'Edrophonii chloridum [INN-Latin]', 'SR-01000000275', 'Cloruro de edrofonio [INN-Spanish]', 'EINECS 204-138-4', ""Chlorure d'edrophonium [INN-French]"", 'Edrophonium Chloride Preservative Free', 'UNII-QO611KSM5P', 'Tensilon (TN)', 'Prestwick_192', 'Ammonium, dimethylethyl(m-hydroxyphenyl)-, chloride', 'Enlon (TN)', 'Edrophonium chloride [USP:INN:BAN:JAN]', 'EDROPHONIUMCHLORIDE', 'Opera_ID_1421', 'CHEMBL1128', 'SCHEMBL34789', 'MLS001074086', 'SPECTRUM2300219', 'HMS502I11', 'AMMONIUM, ETHYL(m-HYDROXYPHENYL)DIMETHYL-, CHLORIDE', 'EDROPHONIUM CHLORIDE [MI]', 'EDROPHONIUM CHLORIDE [INN]', 'EDROPHONIUM CHLORIDE [JAN]', 'HMS1568A08', 'HMS1922J20', 'HMS2093N16', 'HMS2095A08', 'HMS2233G08', 'HMS3259E12', 'HMS3261H03', 'HMS3369M15', 'HMS3712A08', 'HMS3886D07', 'Pharmakon1600-02300219', 'Benzenaminium, N-ethyl-3-hydroxy-N,N-dimethyl-, chloride (1:1)', 'HY-B0882', 'EDROPHONIUM CHLORIDE [VANDF]', 'Tox21_110138', 'Tox21_500511', 'CCG-39644', 'EDROPHONIUM CHLORIDE [MART.]', 'MFCD00055064', 'NSC759577', 'EDROPHONIUM CHLORIDE [USP-RS]', 'EDROPHONIUM CHLORIDE [WHO-DD]', 'EDROPHONIUM CHLORIDE [WHO-IP]', 'AKOS015890417', 'Tox21_110138_1', 'CS-4337', 'DS-0552', 'Edrophonium chloride (JP17/USP/INN)', 'LP00511', 'NC00561', 'NSC 759577', 'NCGC00015409-11', 'NCGC00093908-01', 'NCGC00093908-02', 'NCGC00093908-03', 'NCGC00093908-04', 'NCGC00093908-05', 'NCGC00261196-01', 'EDROPHONIUM CHLORIDE [ORANGE BOOK]', 'EDROPHONIUM CHLORIDE [EP MONOGRAPH]', 'EDROPHONII CHLORIDUM [WHO-IP LATIN]', 'EDROPHONIUM CHLORIDE [USP MONOGRAPH]', 'EU-0100511', 'FT-0657849', 'D00994', 'E 3256', 'EN300-7370174', 'ENLON-PLUS COMPONENT EDROPHONIUM CHLORIDE', 'ethyl-(3-hydroxyphenyl)-dimethylammonium chloride', 'A803607', 'ethyl-(3-hydroxyphenyl)-dimethyl-azanium chloride', 'EDROPHONIUM CHLORIDE COMPONENT OF ENLON-PLUS', 'J-003433', 'SR-01000000275-2', 'SR-01000000275-4', 'SR-01000000275-6', 'N-Ethyl-3-hydroxy-N,N-dimethyl-benzenaminium chloride', 'Q27068168', 'Edrophonium chloride, EuropePharmacopoeia (EP) Reference Standard', 'Edrophonium chloride, United States Pharmacopeia (USP) Reference Standard', 'edrophonium', 'Edrophonium (chloride)', '116-38-1']"	166.122641	1.1359799999999998	positive	mcebio	pluskal_mce_1D1_P9_id
VGZSUPCWNCWDAN-UHFFFAOYSA-N	VGZSUPCWNCWDAN	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	acetohexamide	"['acetohexamide', '968-81-0', 'Dymelor', 'Acetohexamid', 'Gamadiabet', 'Dimelor', 'Hypoglicil', 'Metaglucina', 'Tsiklamid', 'Minoral', 'Ordimel', 'Acetohexamida', 'Acetohexamidum', ""N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea"", '1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea', '1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea', 'CCRIS 4', 'NCI-C03247', 'Acetohexamidum [INN-Latin]', 'Acetohexamida [INN-Spanish]', '1-(p-Acetylbenzenesulfonyl)-3-cyclohexylurea', '4-Acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide', 'HSDB 3280', 'U-14812', 'UNII-QGC8W08I6I', 'EINECS 213-530-4', 'QGC8W08I6I', '4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulfonamide', 'NSC-759128', 'BRN 2225115', 'U 14812', 'DTXSID7020007', 'CHEBI:28052', ""N-(p-Acetylbenzenesulfonyl)-N'-cyclohexylurea"", 'Benzenesulfonamide, 4-acetyl-N-[(cyclohexylamino)carbonyl]-', 'DTXCID707', 'Benzenesulfonamide, 4-acetyl-N-((cyclohexylamino)carbonyl)-', '3-(4-acetylbenzenesulfonyl)-1-cyclohexylurea', '4-acetyl-N-(cyclohexylcarbamoyl)benzenesulfonamide', 'Urea, 1-((p-acetylphenyl)sulfonyl)-3-cyclohexyl-', 'NSC 759128', 'Acetohexamide [USAN)', 'NCGC00015014-05', 'Acetohexamide [USAN:USP:INN:BAN:JAN]', 'CAS-968-81-0', '1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea', '1-[(p-Acetylphenyl)sulfonyl]-3-cyclohexylurea', 'Acetohexamidum (INN-Latin)', 'ACETOHEXAMIDE [USAN]', 'Acetohexamida (INN-Spanish)', 'Urea, 1-[(p-acetylphenyl)sulfonyl]-3-cyclohexyl-', 'ACETOHEXAMIDE (MART.)', 'ACETOHEXAMIDE [MART.]', '4-acetyl-N-(cyclohexylcarbamoyl)benzene-1-sulfonamide', 'dimelin (antidiabetic)', 'BENZENESULFONAMIDE, 4-ACETYL-N-((CYCLOHEXYLAMINO)CARBONYL)', 'ACETOHEXAMIDE (USP IMPURITY)', 'ACETOHEXAMIDE [USP IMPURITY]', 'Acetohexamide (USAN:USP:INN:BAN:JAN)', 'Dymelor (TN)', 'SR-01000075539', 'acetoesamide', '3-cyclohexyl-1-(p-acetylphenylsulfonyl)urea', 'Prestwick_3', 'Acetohexamide-d11', '1-((4-acetylbenzene)sulfonyl)-3-cyclohexylurea 4-acetyl-N-(cyclohexylcarbamoyl)benzenesulfonamide', '1-[(4-acetylbenzene)sulfonyl]-3-cyclohexylurea 4-acetyl-N-(cyclohexylcarbamoyl)benzenesulfonamide', 'GAMADIABER', '3-aminomethylbenzamide', '4-Acetyl-N-[(cyclohexylamino)-carbonyl]benzenesulfonamide', 'Lopac-A-178', 'Prestwick0_000055', 'Prestwick1_000055', 'Prestwick2_000055', 'Prestwick3_000055', 'A-178', '1-(4-acetylbenzenesulfonyl)-3-cyclohexylurea', 'ACETOHEXAMIDE [MI]', 'ACETOHEXAMIDE [INN]', 'ACETOHEXAMIDE [JAN]', 'ACETOHEXAMIDE [HSDB]', 'CHEMBL1589', 'Lopac0_000088', 'SCHEMBL37620', 'ACETOHEXAMIDE [VANDF]', 'BSPBio_000209', 'MLS002154186', 'SPBio_002130', 'ACETOHEXAMIDE [WHO-DD]', 'BPBio1_000231', 'GTPL6793', 'A10BB31', 'Acetohexamide (JP17/USP/INN)', 'Acetohexamide, analytical standard', 'HMS1568K11', 'HMS2093H21', 'HMS2095K11', 'HMS2236M07', 'HMS3260A18', 'HMS3372B02', 'HMS3712K11', 'Pharmakon1600-01505425', 'ACETOHEXAMIDE [ORANGE BOOK]', 'BCP34666', 'HY-B0881', 'Tox21_110067', 'Tox21_202022', 'Tox21_302735', 'Tox21_500088', 'MFCD00072156', 'NSC759128', 's5717', 'AKOS015916290', 'Tox21_110067_1', 'CCG-204183', 'DB00414', 'LP00088', 'SDCCGSBI-0050076.P003', 'NCGC00015014-01', 'NCGC00015014-02', 'NCGC00015014-03', 'NCGC00015014-04', 'NCGC00015014-06', 'NCGC00015014-07', 'NCGC00015014-08', 'NCGC00015014-11', 'NCGC00015014-15', 'NCGC00016555-01', 'NCGC00091230-01', 'NCGC00091230-02', 'NCGC00091230-03', 'NCGC00091230-04', 'NCGC00256467-01', 'NCGC00259571-01', 'NCGC00260773-01', '2468796-77-0', 'MS-24845', 'SMR001233477', 'SBI-0050076.P002', 'EU-0100088', 'NS00006055', 'C06806', 'D00219', 'EN300-123648', 'F85186', '1-[(4-acetylbenzene)sulfonyl]-3-cyclohexylurea', 'A845651', 'A935756', 'Dymelor; Gamadiabet; Acetohexamid; Dimelin; Dimelor', 'Q4673274', 'SR-01000075539-1', 'SR-01000075539-3', 'SR-01000075539-6', 'BRD-K52960356-001-03-1', 'BRD-K52960356-001-06-4', ""N-(4-ACETYLBENZENESULFONYL)-N'-CYCLOHEXYLUREA"", 'Z1552195936', '1-Acetyl-4-(([(cyclohexylamino)carbonyl]amino)sulfonyl)benzene #', 'Acetohexamide, United States Pharmacopeia (USP) Reference Standard', 'VGZSUPCWNCWDAN-UHFFFAOYSA-N', 'FT-0661053', 'DB-057652', 'acetohexamide', 'Acetohexamide', '968-81-0']"	324.114378	2.04708	negative	mcebio	pluskal_mce_1D1_P9_id
RUVINXPYWBROJD-ONEGZZNKSA-N	RUVINXPYWBROJD	CC=Cc1ccc(OC)cc1	C/C=C/c1ccc(OC)cc1	ANETHOLE	['ANETHOLE', 'trans-Anethole', '4180-23-8', '104-46-1', '(E)-Anethole', 'p-Propenylanisole', '(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene', 'Anise camphor', 'Isoestragole', 'Monasirup', 'Anethol', '4-Propenylanisole', 'cis-Anethol', '(E)-p-Propenylanisole', 'trans-p-Propenylanisole', 'trans-Anethol', 'p-Anethole', 'Anethole, trans', 'Anisole, p-propenyl-', '1-Methoxy-4-(prop-1-en-1-yl)benzene', '1-methoxy-4-[(E)-prop-1-enyl]benzene', '(E)-Anethol', 'Aniskampfer', 'Anethole, trans-', 'trans-1-p-Anisylpropene', 'p-1-Propenylanisole', '(E)-1-(4-Methoxyphenyl)propene', '1-Methoxy-4-propenylbenzene', '1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene', '4-Methoxypropenylbenzene', 'trans-4-(1-Propenyl)anisole', 'FEMA No. 2086', 'Benzene, 1-methoxy-4-(1-propenyl)-', '(E)-1-Methoxy-4-(1-propenyl)benzene', 'trans-p-Methoxy-beta-methylstyrene', '1-Methoxy-4-(1-propenyl)benzene', '4-Methoxy-1-propenylbenzene', 'p-Propenylphenyl methyl ether', 'Propene, 1-(p-methoxyphenyl)-', 't-anethole', '1-Propene, 1-(4-methoxyphenyl)-', 'Anethole (natural)', 'Benzene, 1-methoxy-4-(1-propenyl)-, (E)-', 'trans-1-Methoxy-4-(1-propenyl)benzene', 'trans-p-Anethole', 'Benzene, 1-methoxy-4-(1E)-1-propenyl-', 'NSC 4018', 'MFCD00009284', 'Q3JEK5DO4K', 'NSC-209529', '1-Methoxy-4-(1E)-1-propen-1-ylbenzene', 'Benzene, 1-methoxy-4-(1-propen-1-yl)-', 'p-Methoxy-.beta.-methylstyrene', '50770-19-9', 'DTXSID9020087', 'Trans-Anethole ((E)-Anethole)', 'CHEBI:35616', 'NSC4018', 'Anethole (NF)', 'Anethole [NF]', '(E)-1-p-Methoxyphenylpropene', 'Methoxy-4-propenylbenzene', 'trans-1-(p-Methoxyphenyl)-1-propene', 'trans-1-(4-Methoxyphenyl)-1-propene', 'DTXCID0086', 'DTXCID2087', '1-Methoxy-4-((1E)-1-propenyl)benzene', 'E-anethole', 'trans-Anethole (natural)', '1-(4-Methoxyphenyl)-1(3)-propene', 'Acintene O', '(E)-1-methoxy-4-(prop-1-enyl)benzene', 'p-(1-Propenyl)anisole', 'CAS-104-46-1', '4-(1-propenyl)anisole', 'Propenylanisole, p-, (E)-', 'CAS-4180-23-8', 'Anethol (synthetic)', 'Anisole, p-propenyl-, trans-', 'Anisole, p-propenyl-, (E)-', 'CCRIS 2481', '1-(p-Methoxyphenyl)propene', '1-p-Methoxyphenylpropene, trans-', 'Caswell No. 051B', 'p-Propenylmethoxybenzene', 'FEMA Number 2086', 'SR-05000001866', '1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene', '4-06-00-03796 (Beilstein Handbook Reference)', 'EINECS 224-052-0', 'UNII-Q3JEK5DO4K', 'Methoxy-beta-methylstyrene, trans-p-', 'CHEBI:2716', 'DTXSID4020086', 'NSC 209529', 'p-Methoxy-beta-methylstyrene', 'BRN 0636190', 'trans-1-(p-Methoxyphenyl)propene', 'UNII-A79C64YD3Q', '1-Methoxy-4-(1-propenyl)benzene, (E)-', 'CCRIS 6211', '1-Methoxy-4-[1-propenyl]benzene #', 'Anisole, trans-', 'HSDB 1427', '|trans|-Anethole', 'NCGC00091493-01', 'Benzene, 1-methoxy-4-(propenyl)-', 'EINECS 203-205-5', 'EINECS 256-753-2', 'EPA Pesticide Chemical Code 015604', 'BRN 0774229', 'Benzene, 1-methoxy-4-(propen-1-yl)-', 'trans-Anethole, 99%', 'ANETHOLE [INCI]', 'ANETHOLE [FCC]', 'AI3-00380', 'ANETHOLE [II]', 'ANETHOLE [MI]', '4-trans-propenyl-anisole', 'ANETHOLE [VANDF]', 'Spectrum5_000727', 'ANETHOLE [USP-RS]', 'ANETHOLE [WHO-DD]', 'ANETHOLE, (E)-', 'EC 224-052-0', 'ghl.PD_Mitscher_leg0.12', 'SCHEMBL48599', 'BSPBio_002818', 'trans-p-Methoxypropenylbenzene', '2-06-00-00523 (Beilstein Handbook Reference)', 'SPECTRUM1503705', 'TRANS-ANETHOLE [FHFI]', 'WLN: 2U1R DO1', 'Anethol, natural, 99%, FG', 'A79C64YD3Q', 'CHEMBL452630', 'WLN: 2U1R DO1 -T', 'HMS1922I20', 'HMS2089P20', 'HMS2093I09', 'HMS3885E16', 'Pharmakon1600-01503705', 'trans-Anethole, analytical standard', 'HY-B0900', 'NSC-4018', 'Tox21_111139', 'Tox21_202001', 'Tox21_202282', 'Tox21_300132', 'BBL027751', 'CCG-38720', 'NSC209529', 'NSC758626', 's3779', 'STK801277', 'trans-p-Methoxy-.beta.-methylstyrene', 'trans-Anethole, >=99%, FCC, FG', 'AKOS000121299', 'Tox21_111139_1', 'DS-2756', 'NSC-758626', 'methyl 4-(prop-1-en-1-yl)phenyl ether', 'NCGC00091493-02', 'NCGC00091493-03', 'NCGC00091493-04', 'NCGC00091493-05', 'NCGC00091493-06', 'NCGC00091493-07', 'NCGC00091493-09', 'NCGC00254015-01', 'NCGC00259550-01', 'NCGC00259831-01', 'AC-34207', 'LS-13792', 'SBI-0052758.P002', 'trans-Anethole, purum, >=98.0% (GC)', 'NS00001178', 'P0494', 'S3990', 'EN300-18430', 'Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-', 'D02377', 'D70168', 'AB00053256-02', 'AB00053256_03', 'EN300-1695718', 'A873002', 'Q255564', '(E)-ANETHOLE (CONSTITUENT OF MYRRH) [DSC]', 'Q-201853', 'SR-05000001866-1', 'SR-05000001866-2', 'W-108812', 'BRD-K49060658-001-01-5', 'trans-Anethole, primary pharmaceutical reference standard', 'Z2315575049', 'Anethole, United States Pharmacopeia (USP) Reference Standard', 'BENZENE,1-METHOXY,4-PROPENYL(TRANS)   TRANS ANETHOL', 'InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3', 'trans-Anethole, Pharmaceutical Secondary Standard; Certified Reference Material', '26795-32-4', '(E)?-Anethole', 'RUVINXPYWBROJD-ONEGZZNKSA-N', 'Benzene,1-Methoxy-4-(1-Propenyl)-,(E)-', 'A14711', '(E)\u200b-Anethole', 'ANETHOLE', 'Trans-Anethole', '4180-23-8']	148.088815	2.2111800000000006	positive	mcebio	pluskal_mce_1D1_P9_id
NYMGNSNKLVNMIA-UHFFFAOYSA-N	NYMGNSNKLVNMIA	CC(C)NNC(=O)c1ccncc1	CC(C)NNC(=O)c1ccncc1	iproniazid	"['iproniazid', '54-92-2', ""N'-Isopropylisonicotinohydrazide"", 'Iprazid', 'Marsilid', 'Iproniazide', 'Euphozid', 'Rivivol', 'Marsalid', 'Yatrozide', '4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide', 'Ro 2-4572', ""N'-Isopropylisonicotinoylhydrazide"", '1-Isonicotinoyl-2-isopropylhydrazine', ""N'-isopropylpyridine-4-carbohydrazide"", 'Isonicotinic acid 2-isopropylhydrazide', ""N'-(propan-2-yl)pyridine-4-carbohydrazide"", 'P 887', 'D892HFI3XA', 'CHEMBL92401', 'CHEBI:5958', 'ISONICOTINIC ACID, 2-ISOPROPYLHYDRAZIDE', 'Iproniazid (INN)', 'MFCD00153819', 'IPRONIAZID [INN]', ""N'-(1-methylethyl)pyridine-4-carbohydrazide"", 'Iproniazyd [Polish]', 'N inverted exclamation mark -Isopropylisonicotinohydrazide', 'Iproniazida', 'Iproniazidum', 'Iproniazyd', 'Propilniazida', 'Iprazide', 'Ipronid', 'Iproniazide [INN-French]', 'Iproniazidum [INN-Latin]', 'Iproniazida [INN-Spanish]', 'NSC81850', 'CCRIS 9177', 'EINECS 200-218-8', 'UNII-D892HFI3XA', 'BRN 0142700', 'Iproniazid [INN:BAN:DCF]', 'Ipronin', ""Isonicotinic acid, N'-isopropyl hydrazide"", ""N'-propan-2-ylpyridine-4-carbohydrazide"", 'Spectrum_000268', 'IPRONIAZID [MI]', 'Prestwick0_000176', 'Prestwick1_000176', 'Prestwick2_000176', 'Prestwick3_000176', 'Spectrum2_000468', 'Spectrum3_000272', 'Spectrum4_000396', 'Spectrum5_001437', 'Lopac-I-7627', 'SCHEMBL4153', 'IPRONIAZID [WHO-DD]', 'Lopac0_000643', 'BSPBio_000071', 'BSPBio_001744', 'KBioGR_000951', 'KBioSS_000748', '4-22-00-00551 (Beilstein Handbook Reference)', 'DivK1c_000121', 'N-Isopropyl isonicotinhydrazide', 'SPBio_000576', 'SPBio_001992', 'BPBio1_000079', 'DTXSID5023168', 'BDBM29136', 'HY-B0886A', 'KBio1_000121', 'KBio2_000748', 'KBio2_003316', 'KBio2_005884', 'KBio3_001244', ""N'-isopropylisonicotino hydrazide"", 'NINDS_000121', 'HMS2090F08', 'HMS3886E05', ""N'-Isopropylisonicotinohydrazide #"", 's4856', 'AKOS006229272', 'CCG-204730', 'DB04818', 'DS-7371', ""Isonicotinic acid N'-isopropylhydrazide"", ""N'-isopropyl-pyridine-4-carbohydrazide"", 'SDCCGSBI-0050623.P004', 'IDI1_000121', ""Isonicotinic acid N'-isopropyl-hydrazide"", 'NCGC00015565-01', 'NCGC00015565-02', 'NCGC00015565-03', 'NCGC00015565-04', 'NCGC00015565-12', 'NCGC00162210-01', 'BI164580', 'CAS-305-33-9', 'P887', 'SY025980', 'SBI-0050623.P003', 'AB00053568', 'CS-0013623', 'FT-0768597', 'NS00008980', 'D02579', 'AB00053568-12', 'AB00053568_13', 'A870318', 'AN-068/14539031', 'Q421368', 'BRD-K88568253-011-03-3', 'BRD-K88568253-065-03-9', 'DA-04957', '305-33-9', 'Iproniazid (phosphate)', 'Iproniazid phosphate', 'Iproniazide phosphate', ""N'-Isopropylisonicotinohydrazide phosphate"", 'Isoproniazid phosphate', 'Marsilid phosphate', 'Iproniazid dihydrogen phosphate', 'IPRONIAZIDPHOSPHATE', '1-Isonicotinyl-2-isopropylhydrazine phosphate', '1-Isopropyl-2-isonicotinylhydrazine phosphate', 'MLS000069781', '8DE00V62TV', 'NSC-81850', ""phosphoric acid;N'-propan-2-ylpyridine-4-carbohydrazide"", 'SMR000058459', 'Iproniazid as phosphate', '4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide, phosphate (1:1)', '4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide, phosphate (1:1) (9CI)', 'Iproniazid phosphate (VAN)', 'SR-01000075585', 'EINECS 206-164-1', 'NSC 81850', 'UNII-8DE00V62TV', 'AI3-62177', 'Marsilid (TN)', 'Prestwick_280', 'ISONICOTINIC ACID, 2-ISOPROPYLHYDRAZIDE, PHOSPHATE', 'Opera_ID_317', 'Isonicotinic acid, phosphate', 'MLS002222196', 'SCHEMBL158555', 'Isonicotinic acid 2-isopropylhydrazide phosphate salt', 'CHEMBL1256361', 'DTXSID20952815', 'IPRONIAZID PHOSPHATE [MI]', 'Isonicotinic acid, 2-isopropylhydrazide, phosphate (1:1)', 'HMS1568D13', 'HMS2095D13', 'HMS2235O15', 'HMS3262A07', 'HMS3372C05', 'HMS3712D13', 'HY-B0886', 'Tox21_500643', 'IPRONIAZID PHOSPHATE [MART.]', 'Isonicotinic acid, phosphate (1:1)', 'MFCD00012831', 's4483', 'IPRONIAZID PHOSPHATE [WHO-DD]', 'AKOS024258484', 'CCG-220176', 'CCG-221947', 'LP00643', 's10635', 'NCGC00094010-01', 'NCGC00094010-02', 'NCGC00261328-01', '4-Pyridinecarboxylic acid, phosphate (1:1)', 'EU-0100643', 'D08085', 'I 7627', 'SR-01000075585-1', 'SR-01000075585-5', 'Q27270224', ""Phosphoric acid--N'-(propan-2-yl)pyridine-4-carbohydrazide (1/1)"", 'iproniazid', 'Iproniazid (phosphate)', '305-33-9']"	179.105862	0.6696899999999996	positive	mcebio	pluskal_mce_1D1_P9_id
GDLIGKIOYRNHDA-UHFFFAOYSA-N	GDLIGKIOYRNHDA	CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2	CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2	clomipramine	['clomipramine', 'Chlorimipramine', '303-49-1', 'Monochlorimipramine', '3-Chloroimipramine', 'Hydiphen', 'Anafranil base', 'Clomicalm', 'Anafranil (free base)', 'Clomipramina', '3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine', 'Clomipraminum', 'Clomipraminum [INN-Latin]', 'Clomipramina [INN-Spanish]', 'Anapramine', 'NSC 169865', '3-Chloro-Iminodibenzyl', '3-Chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine', 'EINECS 206-144-2', 'UNII-NUV44L116D', '5H-Dibenz(b,f)azepine, 10,11-dihydro-3-chloro-5-(3-(dimethylamino)propyl)-', '5H-Dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-', 'NSC-169865', 'BRN 1323477', 'Clomipramine (INN)', 'NUV44L116D', 'DTXSID6022844', 'CHEBI:47780', 'HSDB 7746', '5H-Dibenz(b,f)azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-', 'Anafranil (TN)', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine', '5H-Dibenz(b,f)azepine, 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-', 'DTXCID602844', 'Chlomipramine', 'G 34586', '5-20-08-00103 (Beilstein Handbook Reference)', '3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine', 'NCGC00015264-08', 'CLOMIPRAMINE [INN]', 'Clomipraminum (INN-Latin)', 'Clomipramina (INN-Spanish)', 'N,N-Dimethyl-7-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine-5-propanamine-2,4-D2', 'Clomipramine [INN:BAN]', '2241983-11-7', 'Anapramine; Chlorimipramine;G 34586; NSC 169865', '3-chloro-10,11-dihydro-N,N-dimethyl-5H-Dibenz(b,f)azepine-5-propanamine', '3-CHLORO-10,11-DIHYDRO-N,N-DIMETHYL-5H-DIBENZ[B,F]AZEPINE-5-PROPANAMINE', 'CAS-303-49-1', 'CLOMIPRAMINE (EMA EPAR VETERINARY)', 'CLOMIPRAMINE [EMA EPAR VETERINARY]', 'NSC169865', 'CAS-17321-77-6', 'Maronil', '3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine', '3-(3-chloro-10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N-dimethyl-1-propanamine', '3-(3-chloro-10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N-dimethylpropan-1-amine', '5H-Dibenz[b,f]azepine, 3-chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-', 'CLOMIPRIMINE', 'Spectrum_000444', 'Tocris-0457', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride', 'Prestwick0_000269', 'Prestwick1_000269', 'Prestwick2_000269', 'Prestwick3_000269', 'Spectrum2_001729', 'Spectrum3_001707', 'Spectrum4_000350', 'Spectrum5_001235', 'CLOMIPRAMINE [MI]', 'Lopac-C-7291', 'Biomol-NT_000151', 'CHEMBL415', 'CLOMIPRAMINE [HSDB]', 'CLOMIPRAMINE [VANDF]', 'BIDD:PXR0151', 'Lopac0_000307', 'Oprea1_312582', 'SCHEMBL35423', 'BSPBio_000118', 'BSPBio_003294', 'KBioGR_000759', 'KBioSS_000924', 'cid_68539', 'CLOMIPRAMINE [WHO-DD]', 'DivK1c_000797', 'SPBio_001778', 'SPBio_002337', 'BPBio1_000130', 'BPBio1_000661', 'GTPL2398', 'BDBM77970', 'HY-B0457A', 'KBio1_000797', 'KBio2_000924', 'KBio2_003492', 'KBio2_006060', 'KBio3_002514', 'N06AA04', 'NINDS_000797', 'HMS3428J14', 'AMY32531', 'Tox21_110117', 'MFCD00242755', 'MFCD31699980', 'PDSP1_000241', 'PDSP2_000240', '10,11-dihydro-3-chloro-5-(3-(dimethylamino)propyl)-5H-dibenz(b,f)azepine', 'AKOS001487687', 'Tox21_110117_1', 'AB05476', 'CCG-110307', 'DB01242', 'DS-6718', 'SDCCGSBI-0050295.P004', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine', 'IDI1_000797', 'NCGC00015264-01', 'NCGC00015264-02', 'NCGC00015264-03', 'NCGC00015264-04', 'NCGC00015264-05', 'NCGC00015264-06', 'NCGC00015264-07', 'NCGC00015264-09', 'NCGC00015264-10', 'NCGC00015264-13', 'NCGC00015264-25', 'NCGC00024355-02', 'NCGC00024355-04', 'NCGC00024355-05', 'SY246341', 'SBI-0050295.P003', '2-Bromo-3-ethoxy-6-fluorophenylboronicacid', 'AB00053695', 'CS-0012495', 'NS00000038', 'C06918', 'C74557', 'D07727', 'Q58713', 'AB00053695-14', 'AB00053695_15', 'AB00053695_16', 'EN300-6733614', 'L000890', '3-Chloro-5-[3-(dimethylamino)propyl]-10,f]azepine', '5H-Dibenz[b, 3-chloro-10,11-dihydro-N,N-dimethyl-', 'BRD-K52989797-001-01-1', 'BRD-K52989797-003-05-8', 'BRD-K52989797-003-16-5', 'WLN: T C676 BN & T & J B3N1 & 1 EG', '5H-Dibenz[b, 10,11-dihydro-3-chloro-5-[3-(dimethylamino)propyl]-', '5H-Dibenz[b, 3-chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-', '3-chloro-5-(3-dimethylamino)-propyl)-10,11-dihydro-5H-dibenz(b,f)azepine', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-amine;hydrochloride', '3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine #', '3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine', '5H-Dibenz(b,f)azepine, 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro- (8CI)', 'N-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N,N-dimethylamine', '(3-{5-chloro-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine', '(3-{5-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine', '3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine;hydrochloride', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-1-propanamine;hydrochloride', 'CIM', 'STK534842', '17321-77-6', 'Clomipramine (hydrochloride)', 'Clomipramine hydrochloride', 'Clomipramine HCL', 'Anafranil', '3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride', 'Chlorimipramine hydrochloride', '3-Chloroimipramine hydrochloride', 'Chloroimipramine monohydrochloride', 'Clomipramine Monohydrochloride', '2LXW0L6GWJ', 'NSC-759323', 'MLS000028511', 'CHEBI:3755', 'DTXSID3042633', 'G-34586', '3-Chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine monohydrochloride', '5H-Dibenz(b,f)azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-, monohydrochloride', 'Anaphranil', 'SMR000058295', '(3-{5-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine hydrochloride', '3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride', '5H-Dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-, hydrochloride (1:1)', 'C19H24Cl2N2', 'Anafranil hydrochloride', 'SR-01000003088', 'EINECS 241-344-3', 'UNII-2LXW0L6GWJ', 'Clomipramine, HCl', 'Prestwick_72', 'MFCD00069234', 'VR-776', 'CPD000058295', 'I615', 'Opera_ID_368', 'Clomipramine hydrochloride [USAN:USP:JAN]', 'SCHEMBL41747', 'MLS001074205', 'MLS002222159', 'MLS002548879', 'SPECTRUM2300061', 'REGID_for_CID_68539', 'CHEMBL1200710', 'Clomipramine-[d6] Hydrochloride', 'DTXCID1022633', 'Clomipramine hydrochloride- Bio-X', 'HMS1568F20', 'Pharmakon1600-02300061', 'AMY40405', 'BCP28468', 'HY-B0457', 'Tox21_301819', 'Tox21_500307', 'CCG-39492', 'NSC759323', 's2541', 'Anafranil hydrochloride; Chloripramine', 'AKOS015895084', 'Clomipramine hydrochloride (Anafranil)', 'AC-8082', 'Clomipramine hydrochloride (JP17/USP)', 'CLOMIPRAMINE HYDROCHLORIDE [MI]', 'KS-1044', 'LP00307', 'NC00678', 'NSC 759323', '(non-labelled)Clomipramine-13C-d3 HCl', 'CLOMIPRAMINE HYDROCHLORIDE [JAN]', 'CLOMIPRAMINE HYDROCHLORIDE [USAN]', 'NCGC00093756-01', 'NCGC00093756-02', 'NCGC00093756-03', 'NCGC00093756-04', 'NCGC00178275-01', 'NCGC00178275-02', 'NCGC00255897-01', 'NCGC00260992-01', '5H-Dibenz(b,f)azepine, 10,11-dihydro-3-chloro-5-(3-(dimethylamino)propyl)-, monohydrochloride', 'BC164325', 'CLOMIPRAMINE HYDROCHLORIDE [MART.]', 'CLOMIPRAMINE HYDROCHLORIDE [VANDF]', 'CLOMIPRAMINE HYDROCHLORIDE [USP-RS]', 'CLOMIPRAMINE HYDROCHLORIDE [WHO-DD]', 'EU-0100307', 'FT-0623989', 'SW196384-4', 'C 7291', 'CLOMIPRAMINE HYDROCHLORIDE [GREEN BOOK]', 'CLOMIPRAMINE HYDROCHLORIDE [ORANGE BOOK]', 'D00811', 'MLS-0090819.0001', 'CLOMIPRAMINE HYDROCHLORIDE [EP MONOGRAPH]', 'EN300-6731078', 'CLOMIPRAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'Clomipramine hydrochloride, >=98% (HPLC), powder', 'SR-01000003088-2', 'SR-01000003088-4', 'SR-01000003088-5', 'SR-01000003088-9', 'Q27106187', 'Z2756516761', 'Clomipramine Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Clomipramine hydrochloride, British Pharmacopoeia (BP) Reference Standard', '3-Chloro-10,11-dihydro-N,N-dimethyl-5H-dibenz(Z)[b,f]azepine-5-propanamine hydrochloride', 'Clomipramine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Clomipramine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(3-{5-chloro-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine hydrochloride', '3-(3-CHLORO-10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE HCL', 'Clomipramine hydrochloride, for microbiological assay, European Pharmacopoeia (EP) Reference Standard', 'clomipramine', 'Clomipramine (hydrochloride)', '17321-77-6']	314.154976	3.6577600000000015	positive	mcebio	pluskal_mce_1D1_P10_id
DSCFFEYYQKSRSV-MBXCVVGISA-N	DSCFFEYYQKSRSV	COC1C(O)C(O)C(O)C(O)C1O	COC1[C@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O	L-Quebrachitol	['L-Quebrachitol', '642-38-6', 'Quebrachitol', '(-)-Quebrachitol', 'Quebrachit', '2-O-Methyl-L-chiro-inositol', 'Brahol', 'Quebrachitol, (-)-', 'L-chiro-Inositol, 2-O-methyl-', '(1R,2S,3S,4S,5R,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentaol', 'Inositol, 2-O-methyl-', '2-O-Methyl-chiro-inositol', 'Quebrachitol, L-', 'L-(-)-2-O-Methylinositol', 'Inositol, 2-O-methyl-, L-chiro-', 'NSC-26254', '9W4JLQ7I4W', 'CHEBI:111', '(1R,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol', '1L-2-O-methyl-chiro-inositol', '3564-07-6', 'UNII-9W4JLQ7I4W', 'Pinitol TMS', 'NSC-131046', '6-methoxycyclohexane-1,2,3,4,5-pentol', 'SCHEMBL240345', 'CHEMBL501109', 'SCHEMBL22975188', 'D-chiro-Inositol, 2-O-methyl-', 'DTXSID80957028', 'CHEBI:170050', 'DSCFFEYYQKSRSV-FIZWYUIZSA-N', 'DTXSID601029528', 'HY-N2375', 'MFCD00021405', 's3223', 'AKOS027327479', 'MS-23047', 'CS-0022555', 'FT-0625606', 'C08257', 'M02437', 'A867922', 'Q7269871', 'W-203384', '(1R,2S,3S,4S,5R,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol', '2B678708-4698-466E-88D8-3443A058E849', '1-O-methyl-muco-inositol', 'L-Quebrachitol', 'L-Quebrachitol', '642-38-6']	194.079038	-3.1805	missing	mcebio	pluskal_mce_1D1_P10_id
GHCZAUBVMUEKKP-GYPHWSFCSA-N	GHCZAUBVMUEKKP	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	GLYCOCHENODEOXYCHOLIC ACID	['GLYCOCHENODEOXYCHOLIC ACID', 'Glycochenodeoxycholate', '640-79-9', 'Chenodeoxycholylglycine', 'Glycine chenodeoxycholate', 'GCDCA', '12-Deoxycholylglycine', '12-Desoxycholylglycine', 'Chenodeoxyglycocholic acid', 'Glycylchenodeoxycholic acid', 'CHEMBL1552', 'CHEBI:36274', '451ZNJ667Y', 'Chenodeoxyglycocholate', 'N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-glycine', 'UNII-451ZNJ667Y', 'ST 24:1;O3;G', 'GCDA', 'Glycylchenodeoxycholate', 'Glykochenodesoxycholsaure', 'Chenoglycodeoxycholic acid', '16564-43-5', 'SCHEMBL236354', 'GTPL4545', 'DTXSID301020165', 'HY-N2334', '(23R)-Hydroxychenodeoxycholylglycine', 'BDBM50375590', 'LMST05030008', 's5794', 'AKOS040758608', 'Glycine, N-((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)-', 'CS-6319', 'DB02123', '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid', 'MS-28150', 'NCI60_028901', 'NS00069559', 'C05466', 'F85524', 'G-5220', 'N-(3a,7a-dihydroxy-5b-cholan-24-oyl)-Glycine', 'Q5572600', '3a,7a-Dihydroxy-N-(carboxymethyl)-5b-cholan-24-amide', 'N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycine', 'N-(carboxymethyl)-3a,7a-dihydroxy-5b-Cholan-24-amide', '[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetic acid', 'GLYCINE, N-(3.ALPHA.,7.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OYL)-', 'GLYCINE, N-((3.ALPHA.,5.BETA.,7.ALPHA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)-', '2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid', 'Glycochenodeoxycholic acid (sodium salt)', 'Sodium glycochenodeoxycholate', 'Glycochenodeoxycholic acid sodium salt', 'Sodium glycylchenodeoxycholate', 'Glycochenodeoxycholic acid sodium', 'NSC 681056', 'CHENYLGLYCINE SODIUM', 'OK5NH65A9B', 'sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate', 'NSC-681056', 'Sodium Chenodeoxycholylglycine', 'Sodium Glycochenodesoxycholate', 'MFCD00036743', 'UNII-OK5NH65A9B', 'Chenodeoxycholylglycine (sodium salt);Sodium glycochenodeoxycholate', 'CHEMBL2028607', 'CHEBI:87818', 'HY-N2334A', 'EX-A639', 'AKOS025401884', 'Glycine, N-((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)-, monosodium salt', 'AC-26839', 'AS-80509', 'CS-0028595', 'Sodium glycochenodeoxycholate, >=97% (HPLC)', 'F17425', 'Sodium glycochenodeoxycholate, >=97.0% (TLC)', 'Q27159957', 'N-(3alp.,7alp.-Dihydroxy-24-oxocholan-24-yl)glycine sodium salt', 'sodium N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycinate', 'sodium [(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetate', '3alp.,7alp.-Dihydroxy-5bet.-cholanoic acid N-(carboxymethyl)amide sodium salt', 'GLYCINE, N-((3.ALPHA.,5.BETA.,7.ALPHA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)-, SODIUM SALT (1:1)', 'sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetate', 'Chenodeoxycholylglycine (sodium salt); Sodium glycochenodeoxycholate', 'GLYCOCHENODEOXYCHOLIC ACID', 'Glycochenodeoxycholic acid (sodium salt)', '16564-43-5']	449.314123	3.594100000000001	both	mcebio	pluskal_mce_1D1_P10_id
XLTANAWLDBYGFU-UNYSBPQLSA-N	XLTANAWLDBYGFU	CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14	CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	Methyllycaconitine	['Methyllycaconitine', 'SCHEMBL454348', '[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate', '351344-10-0', 'Methyllycaconitine citrate', '[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,2,3-tricarboxylic acid', '112825-05-5', 'Methyllycaconitine citrate salt', 'SCHEMBL3115475', 'J-002848', 'Methyllycaconitine citrate salt, from Delphinium brownii seeds, >=96% (HPLC)', 'MLA', 'Methyllycaconitine', 'Methyllycaconitine citrate', '351344-10-0']	682.346546	1.599780000000003	positive	mcebio	pluskal_mce_1D1_P10_id
NSEWTSAADLNHNH-LSBOWGMISA-N	NSEWTSAADLNHNH	Oc1cc(O)c2c(c1)OC1(c3cc(O)c(O)cc3)Oc3c(c4c(CC(O)C(c5cc(O)c(O)cc5)O4)c(O)c3)C2C1O	Oc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)cc3)Oc3c(c4c(C[C@@H](O)[C@@H](c5cc(O)c(O)cc5)O4)c(O)c3)[C@@H]2[C@H]1O	Proanthocyanidin A2	['Proanthocyanidin A2', 'Procyanidin A2', '41743-41-3', 'Proanthocyanidin A-2', 'Procyanidol A2', 'Procyanidoepicatechin', 'UQN6668Q4R', 'Procyanidin dimer A2', 'CHEBI:28472', 'Epicatechin-(2beta->7,4beta->8)-epicatechin', 'CHEMBL286933', '(2r,3r,8s,14r,15r)-2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-2h,14h-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol', 'LITCHIDERM LS-9704 COMPONENT', '(+)-Proanthocyanidin A2', '(1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol', 'Dimeric catechin', '(+)-Epicatechin-(4.beta.-8,2.beta.-O-7)-epicatechin', 'PROCYANIDINA2', 'bis(3,4-dihydroxyphenyl)[?]pentol', '8,14-METHANO-2H,14H-1-BENZOPYRANO(7,8-D)(1,3)BENZODIOXOCIN-3,5,11,13,15-PENTOL, 2,8-BIS(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2R,3R,8S,14R,15R)-', '8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R,8S,14R,15R)-', 'UNII-UQN6668Q4R', 'SCHEMBL981582', 'DTXSID00904175', 'Procyanidin A2, analytical standard', 'BDBM50478905', 'EC-(4b,8)(2b,7)-EC', 'AKOS037514797', '2,14-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-8,14-methano-2H,8H,14H-1-benzopyrano(8,7-c)(1,5)benzodioxocin-3,5,9,11,15-pentol', 'AC-35008', 'Epicatechin-(2b->7,4b->8)-epicatechin', 'MS-30365', 'A903788', 'Q7247550', '(+)-EPICATECHIN-(4beta-8,2beta-O-7)-EPICATECHIN', 'Epicatechin-(4.beta.-->8,2.beta.-->O-->7)epicatechin', 'PROANTHOCYANIDIN A2;PROCYANIDIN A2; PROCYANIDOEPICATECHIN', '(1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0(2),(1)(1).0(3),?.0(1)?,(2)?]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol', '(2R,3R,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol', '8,14-Methano-2H,14H-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R,8S,14R,15R)-', '8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-, [2R-(2.alpha,3.alpha.,8.beta.,14.beta.,15R*)]-', '8,14-Methano-2H,8H,14H-1-benzopyrano(8,7-c)(1,5)benzodioxocin-3,5,9,11,15-pentol, 2,14-bis(3,4-dihydroxyphenyl)-3,4-dihydro-', 'Proanthocyanidin A2', 'Procyanidin A2', '41743-41-3']	576.126776	-2.10415	both	mcebio	pluskal_mce_1D1_P10_id
DGABKXLVXPYZII-SIBKNCMHSA-N	DGABKXLVXPYZII	CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	HYODEOXYCHOLIC ACID	['HYODEOXYCHOLIC ACID', '83-49-8', 'Hyodesoxycholic acid', 'HDCA', 'Iodeoxycholic acid', '7-Deoxyhyocholic acid', '.alpha.-Hyodeoxycholic acid', 'NSC 60672', '3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid', '6alpha-Hydroxylithocholate', 'HYODEOXYCHOLIC_ACID', '7A33Y6EHYK', 'alpha-Hyodeoxycholic acid', 'AHRO-001', '3alpha,6alpha-Dihydroxy-5beta-cholanoic acid', 'CHEBI:52023', 'MFCD00003681', 'NSC-60672', '3alpha,6alpha-Dihydroxy-5beta-cholanic acid', 'hyodeoxycholicacid', 'Hyodeoxycholic acid (HDCA)', 'a-Hyodeoxycholic acid', 'Hyodesoxycholsaeure', 'UNII-7A33Y6EHYK', '6-alpha-Hydroxylithocholic acid', 'Hyodesoxycholsaure', 'hyodeoxycholic-acid', '3.alpha.,6.alpha.-Dihydroxycholanic acid', 'EINECS 201-483-2', '3alpha,6alpha-Dihydroxycholanic acid', 'Cholan-24-oic acid, 3,6-dihydroxy-, (3a,5b,6a)-', 'BRN 3218394', '6|A-Dihydroxy-5|A-cholan-24-oic acid', '3.alpha.,6.alpha.-Dihydroxy-5.beta.-cholanic acid', '5-beta-Cholanic acid-3-alpha,6-alpha-diol', '3.alpha.,6.alpha.-Dihydroxy-5.beta.-cholanoic acid', '3alpha,6alpha-Dihydroxy-5beta-cholan-24-saeure', '4-10-00-01600 (Beilstein Handbook Reference)', 'Hyodeoxycholic acid, >=98%', 'SCHEMBL207643', '3-alpha,6-alpha-Dihydroxy-5-beta-cholan-24-oic acid', 'CHEMBL272621', 'HDCA;NSC 60672', 'Cholan-24-oic acid, 3,6-dihydroxy-, (3.alpha.,5.beta.,6.alpha.)-', 'HYODEOXYCHOLIC ACID [MI]', '6-.alpha.-Hydroxylithocholic acid', 'DTXSID001018971', '(R)-4-((3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'Cholan-24-oic acid, 3,6-dihydroxy-, (3alpha,5beta,6alpha)-', 'HY-N0169', 'BDBM50375596', 'HYODEOXYCHOLIC ACID [WHO-DD]', 'LMST04010024', 's2311', 'AKOS022168200', 'CCG-268566', 'DB11789', '5beta-Cholanic acid-3alpha,6alpha-diol', 'SMP1_000164', 'NCGC00386169-01', '3|A', 'AS-14254', 'CS-0007886', 'NS00038257', '5-.beta.-Cholanic acid-3-.alpha.,6-.alpha.-diol', 'Q5957042', 'W-104141', '5beta-Cholan-24-oic acid, 3alpha,6alpha-dihydroxy-', 'BRD-K44009692-001-02-3', '(3alpha,5beta,6alpha)-3,6-Dihydroxycholan-24-oic acid', '5-beta-Cholan-24-oic acid, 3-alpha,6-alpha-dihydroxy-', '5-Methyl-[1,3,4]oxadiazol-2-ylmethylaminehydrochloride', '3-.alpha.,6-.alpha.-Dihydroxy-5-.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3.alpha.,6.alpha.-dihydroxy-', '3,6-Dihydroxy-5.beta.-cholan-24-oic acid, (3.alpha.,6.alpha.)-', '(3.ALPHA.,5.BETA.,6.ALPHA.)-3,6-DIHYDROXYCHOLAN-24-OIC ACID', '(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', 'HYODEOXYCHOLIC ACID', 'Hyodeoxycholic acid', '83-49-8']	392.29266	4.477900000000004	negative	mcebio	pluskal_mce_1D1_P10_id
PHLXREOMFNVWOH-YAGNRYSRSA-N	PHLXREOMFNVWOH	CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Ginsenoside Rh3	['Ginsenoside Rh3', '105558-26-7', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol', 'SCHEMBL20904246', 'CHEBI:172004', 'DTXSID401317008', 'HY-N0606', 'MFCD10566602', 'AKOS037514676', 'CS-3836', 'MS-30663', 'beta-D-Glucopyranoside, (3beta,12beta,20Z)-12-hydroxydammara-20(22),24-dien-3-yl', 'Isoginsenoside Rh3', '166040-90-0', 'Ginsenoside Rh3', 'Ginsenoside Rh3', '105558-26-7']	604.433904	5.130000000000004	negative	mcebio	pluskal_mce_1D1_P10_id
GUBGYTABKSRVRQ-XLOQQCSPSA-N	GUBGYTABKSRVRQ	OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	alpha-lactose	['alpha-lactose', '14641-93-1', 'a-Lactose', 'alpha-D-lactose', '4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose', 'Anhydrous lactose', 'alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-', 'MJF4JAT10B', '(2S,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol', 'Aletobiose', 'Lactobiose', 'alpha-D-Lactose monohydrate', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol', 'Galactinum', 'Osmolactan', 'Tablettose', '1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose', 'Lactin', 'beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose', 'Saccharum lactin', 'Super-Tab', 'Zeparox EP', 'Fast-flo Lactose', 'Lactose Fast-flo', 'Pharmatose 21', 'Tablettose 70', 'Tablettose 80', 'Dilactose', 'Pharmatose 325M', 'Sorbalac 400', 'Flowlac 100', 'Pharmatosa DCL 21', 'Lactin (carbohydrate)', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol', 'LBT', 'NSC-760401', 'UNII-MJF4JAT10B', '.alpha.-D-Glucopyranose, 4-O-.beta.-D-galactopyranosyl-', 'Prismalac', 'Sachelac', 'Spherolac', 'alpha lactose', 'GLC-(4-1)GAL', 'Lactose anhydride', 'a-D-lactose', '4ouj', 'Lactohale 300', 'Lactose, -', 'EINECS 238-691-8', 'Granulac 140M', 'Sorbolac 400', '4-O-beta-D-galactopyranosyl-D-glucopyranose', 'Pharmatose DCL 15', 'Respitose ML 003', 'Respitose SV 003', 'alpha-4-(beta-D-Galactosido)-D-glucose', '2y9g', '3ap4', '3i8t', '4-O-Hexopyranosylhexose', '.ALPHA.-LACTOSE', 'hygroscopic alpha-lactose', 'bmse000065', 'bmse000813', 'bmse000938', 'CHEBI:36219', 'DTXSID50873004', 'GUBGYTABKSRVRQ-XLOQQCSPSA-N', 'Pharmakon1600-01301020', 'HY-N2514', 'beta-D-Gal-(1->4)-alpha-D-Glc', 'MFCD00191455', 'NSC760401', 'beta-D-Galp-(1->4)-alpha-D-Glcp', 'AKOS015900418', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol', 'AS-66473', 'CS-0022785', 'L0008', 'NS00085890', 'EN300-1655902', 'Q27104342', '1-beta-delta-Galactopyranosyl-4-alpha-delta-glucopyranose', '4-O--D-Galactopyranosyl--D-glucopyranose; -D-Lactose; -Lactose', 'O-.BETA.-D-GALACTOPYRANOSYL-(1->4)-.ALPHA.-D-GLUCOPYRANOSE', '4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose, 98%, Dnase free and Rnase free', '(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2,3,4-triol', '(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,4-triol', '4-O-A-D-Galactopyranosyl-D-glucose', 'MFCD00151251', 'WURCS=2.0/2,2,1/[a2122h-1a_1-5][a2112h-1b_1-5]/1-2/a4-b1', 'α-Lactose', 'α-D-Lactose', 'alpha-lactose', 'α-Lactose', '14641-93-1']	342.116212	-5.397199999999993	both	mcebio	pluskal_mce_1D1_P10_id
LCZZWLIDINBPRC-FQEVSTJZSA-N	LCZZWLIDINBPRC	CCC1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(O)ccc4	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(O)ccc4	67656-30-8	"['67656-30-8', '9-Hydroxycamptothecin', '9-Hydroxycamptothecine', 'CHEMBL87791', '9-Hydroxycamptothecin; 9-Hydroxycamptothecine', '(19S)-19-ethyl-8,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione', ""(S)-4-Ethyl-4,10-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,4-ethyl-4,10-dihydroxy-, (4S)-"", ""(4S)-4-Ethyl-4,10-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", 'Hydroxycamptothecin,(S)', '10-hydroxyl camptothecine', 'BSPBio_001304', 'KBioGR_000024', 'KBioSS_000024', '10-OH-CPT', 'SCHEMBL1301708', 'KBio2_000024', 'KBio2_002592', 'KBio2_005160', 'KBio3_000047', 'KBio3_000048', 'DTXSID90987018', 'ZNTSSYJZVXCQGE-FQEVSTJZSA-N', 'Bio2_000024', 'Bio2_000504', 'HMS1361B06', 'HMS1791B06', 'HMS1989B06', 'HMS2089F22', 'HMS3402B06', 'HY-N0572', 'BDBM50406996', 'MFCD00189425', 'MFCD00274425', 'AKOS015842013', 'AC-6932', 'CCG-208221', 'SB48857', 'IDI1_033774', 'NCGC00163414-01', 'NCGC00163414-02', 'NCGC00163414-03', 'NCGC00179227-01', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4,10-dihydroxy-, (S)-"", 'PD158053', 'CS-0009109', 'F21268', 'AB01275469-01', 'AB01275469-03', 'SR-05000002345', 'Q-100736', 'SR-05000002345-2', 'BRD-K01978082-001-02-8', '4-Ethyl-4,10-dihydroxy-1H-pyrano[3,4:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione', ""4-Ethyl-4-hydroxy-6,12-dihydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,10,14(4H)-trione"", '10-Hydroxycamp-totecin', '67656-30-8', '9-Hydroxycamptothecin', '67656-30-8']"	364.105922	1.2501099999999996	both	mcebio	pluskal_mce_1D1_P10_id
RCWNBHCZYXWDOV-VSFMGBBVSA-N	RCWNBHCZYXWDOV	CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)C)c2OC34C(=CC5CC3C(C)(C)OC4(CC=C(C)C(=O)O)C5=O)C(=O)c2c1O	CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C(=O)c2c1O	Gambogenic Acid	['Gambogenic Acid', '173932-75-7', '(Z)-4-((1S,3aR,5S,12aS)-9-((E)-3,7-dimethylocta-2,6-dien-1-yl)-8,10-dihydroxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-4,7-dioxo-1,2,5,7-tetrahydro-1,5-methanofuro[2,3-d]xanthen-3a(4H)-yl)-2-methylbut-2-enoic acid', 'CHEMBL2205166', 'HY-N5024', 'BDBM50256792', 's9031', 'AKOS040759332', 'CCG-270288', 'AC-34876', 'CS-0032096', '(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid', 'Gambogenic Acid', 'Gambogenic acid', '173932-75-7']	630.319268	5.718040000000007	both	mcebio	pluskal_mce_1D1_P10_id
LSHVYAFMTMFKBA-CTNGQTDRSA-N	LSHVYAFMTMFKBA	O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1	(-)-Catechin gallate	['(-)-Catechin gallate', '130405-40-2', '(2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate', 'catechin gallate', 'Catechin gallate, (-)-', 'ent-Catechin 3-O-gallate', 'UNII-0KT1FO6VO6', '0KT1FO6VO6', 'CCRIS 9303', '(-)-catechin 3-o-gallate', 'CHEMBL129451', 'Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester', 'CHEBI:76131', 'MFCD00214258', '(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)', '[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate', '(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate', 'Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2S-trans)-', '(-)-CG', 'C22H18O10', '(?)-Catechin gallate', '(-)-Catechin 3-gallate', '(-)-catechin-3-o-gallate', '(-)-Catechin gallate(CG)', 'SCHEMBL4639342', 'DTXSID70156528', 'LSHVYAFMTMFKBA-CTNGQTDRSA-N', 'HY-N0356', 'BDBM50135169', 'LMPK12020091', 'AKOS016002019', 'CS-3758', 'AC-34201', 'AS-76781', '1ST157574', 'S00277', 'Q-100119', '(-)-Catechin gallate; 3-(3,4,5-trihydroxybenzoate)', 'Q27145773', '(-)-Catechin gallate, >=98% (HPLC), from green tea', '[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate', '3,4,5-Trihydroxy-benzoic acid (2S,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester', '(-)-Catechin 3-gallate; (-)-Catechin 3-O-gallate', '(-)-Catechin gallate', '(-)-Catechin gallate', '130405-40-2']	442.089997	-1.3358100000000004	both	mcebio	pluskal_mce_1D1_P11_id
PTVWPYVOOKLBCG-UHFFFAOYSA-N	PTVWPYVOOKLBCG	OCC(O)CN1CCN(c2ccccc2)CC1	OCC(O)CN1CCN(c2ccccc2)CC1	dropropizine	['dropropizine', '17692-31-8', '3-(4-phenylpiperazin-1-yl)propane-1,2-diol', 'Dipropizine', 'Ditustat', 'Catabex', 'Larylin', 'Tussilex', 'Katril', 'Ribex', '(+/-)-DROPROPIZINE', 'Dopropizin', '(+-)-Dropropizine', '3-(4-Phenyl-1-piperazinyl)-1,2-propanediol', '1,2-Propanediol, 3-(4-phenyl-1-piperazinyl)-', 'rac Dropropizine', 'UCB-1967', 'Dropropizine (R,S)', 'UCB 1967', 'NSC-757820', 'U0K8WHL37U', '( inverted exclamation markA)-Dropropizine', 'MLS000069616', 'DTXSID0045624', 'MFCD00079124', 'U.C.B.-1967', 'NCGC00018230-03', 'SMR000058256', '3-(4-phenyl-1-piperazinyl)propane-1,2-diol', 'Dextrodropropizine', 'DTXCID8025624', '(+/-)-Dropropizine;UCB-196', 'Dropropizina', 'Dropropizinum', 'Dropropizinum [INN-Latin]', 'Dropropizina [INN-Spanish]', 'Dropropizine [INN:BAN:DCF]', 'CCRIS 3154', 'SR-01000000154', 'EINECS 241-683-7', 'UNII-U0K8WHL37U', 'U.C.B. 1967', 'Dropropizin', 'Prestwick_670', 'Catabex (TN)', '(R,S)-3-(4-Phenyl-1-piperazinyl)-1,2-propanediol', 'CAS-17692-31-8', '1,2-Propanediol, 3-(4-phenyl-1-piperazinyl)-, (R,S)-', 'Spectrum_000327', '3-(4-phenylpiperazinyl)propane-1,2-diol', 'Opera_ID_1163', 'Prestwick0_000245', 'Prestwick1_000245', 'Prestwick2_000245', 'Prestwick3_000245', 'Spectrum2_000965', 'Spectrum3_001428', 'Spectrum4_000409', 'Spectrum5_001538', 'Dropropizine (INN/BAN)', 'DROPROPIZINE [MI]', 'DROPROPIZINE [INN]', 'SCHEMBL93975', '()-Dropropizine;UCB-196', 'BSPBio_000030', 'BSPBio_003136', 'DROPROPIZINE [MART.]', 'KBioGR_000678', 'KBioSS_000807', 'MLS001146968', 'DivK1c_000205', 'DROPROPIZINE [WHO-DD]', 'SPECTRUM1501004', 'SPBio_000969', 'SPBio_002249', 'BPBio1_000034', 'CHEMBL151445', 'CHEBI:93837', 'HMS500K07', 'KBio1_000205', 'KBio2_000807', 'KBio2_003375', 'KBio2_005943', 'KBio3_002356', 'UCB-196', 'NINDS_000205', 'HMS1568B12', 'HMS1921B07', 'HMS2095B12', 'HMS2235E23', 'HMS3371B05', 'HMS3652G20', 'HMS3652O18', 'HMS3712B12', 'Pharmakon1600-01501004', 'BCP14320', 'HY-B1032', 'Tox21_110842', 'CCG-40182', 'NSC757820', 's4138', '(invertedexclamationmarkA)-Dropropizine', 'AKOS015907632', 'Tox21_110842_1', 'CS-4550', 'DB13785', 'NSC 757820', 'IDI1_000205', 'NCGC00018230-02', 'NCGC00018230-04', 'NCGC00018230-05', 'NCGC00018230-09', 'NCGC00018230-10', 'NCGC00089808-02', 'NCGC00089808-03', 'NCGC00089808-04', 'AC-22549', 'AS-13348', 'SY102088', 'SBI-0051630.P002', 'AB00052193', 'NS00000610', 'SW196825-3', 'D07393', 'F14929', 'AB00052193_16', 'AB00052193_17', 'EN300-1705959', 'A812216', 'Q910111', 'J-011241', 'SR-01000000154-3', 'SR-01000000154-4', 'BRD-A29349577-001-05-7', 'BRD-A29349577-001-15-6', 'Z31370892', '(+/-)-Dropropizine, analytical standard, for drug analysis', 'FT-0631001', 'FT-0659622', 'FT-0659794', '99291-24-4', 'DB-011530', 'DB-057773', '(±)-Dropropizine; UCB-196', 'dropropizine', 'Dropropizine', '17692-31-8']	236.152478	-0.2188100000000001	positive	mcebio	pluskal_mce_1D1_P11_id
LRJOMUJRLNCICJ-JZYPGELDSA-N	LRJOMUJRLNCICJ	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	prednisolone acetate	['prednisolone acetate', '52-21-1', 'Omnipred', 'Prednisolone 21-acetate', 'Econopred', 'Pricortin', 'Prediacortine', 'Prednidoren', 'Supercortyl', 'Cormalone', 'Cortipred', 'Deltilen', 'Durapred', 'Predicort', 'Prenema', 'Meticortelone acetate', 'Prednelan-N', 'Delcort-E', 'Pred Mild', 'Econopred Plus', 'Pred Forte', 'Flo-Pred', 'Predonine injection', 'ster', 'Nisolone', 'Pred-Forte', 'Prednisolone (21-acetate)', 'EINECS 200-134-1', 'NSC 10966', 'NSC-10966', 'BRN 3111798', 'DTXSID3023502', 'PREDNISOLONE-21-ACETATE', 'Predalone 50', 'UNII-8B2807733D', 'MLS000028512', 'MLS001148097', 'CHEBI:8380', 'DTXCID103502', '8B2807733D', 'Prednisolone acetate [USP:JAN]', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate', '4-08-00-03468 (Beilstein Handbook Reference)', 'NSC10966', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', 'SMR000058326', 'PRED-G COMPONENT PREDNISOLONE ACETATE', 'METIMYD COMPONENT PREDNISOLONE ACETATE', 'CETAPRED COMPONENT PREDNISOLONE ACETATE', 'SULPHRIN COMPONENT PREDNISOLONE ACETATE', 'PREDAMIDE COMPONENT PREDNISOLONE ACETATE', 'BLEPHAMIDE COMPONENT PREDNISOLONE ACETATE', 'PREDNISOLONE ACETATE COMPONENT OF METIMYD', 'PREDNISOLONE ACETATE COMPONENT OF PRED-G', 'PREDSULFAIR COMPONENT PREDNISOLONE ACETATE', 'Inflanefran', 'PREDNISOLONE ACETATE COMPONENT OF CETAPRED', 'PREDNISOLONE ACETATE COMPONENT OF PREDAMIDE', 'PREDNISOLONE ACETATE COMPONENT OF SULPHRIN', 'PREDNISOLONE ACETATE COMPONENT OF BLEPHAMIDE', 'ISOPTO CETAPRED COMPONENT PREDNISOLONE ACETATE', 'PREDNISOLONE ACETATE COMPONENT OF PREDSULFAIR', 'NEO-DELTA-CORTEF COMPONENT PREDNISOLONE ACETATE', 'BLEPHAMIDE S.O.P. COMPONENT PREDNISOLONE ACETATE', 'PREDNISOLONE ACETATE COMPONENT OF ISOPTO CETAPRED', 'Prednisolone acetate (USP:JAN)', 'PREDNISOLONE ACETATE COMPONENT OF BLEPHAMIDE S.O.P.', 'PREDNISOLONE ACETATE COMPONENT OF NEO-DELTA-CORTEF', 'Ak-Tate', 'PrednisoloneAcetate', '21-Acetoxy-1,4-pregnadiene-11beta,17alpha-diol-3,20-dione', 'PREDNISOLONE ACETATE (MART.)', 'PREDNISOLONE ACETATE [MART.]', 'PREDNISOLONE ACETATE (USP-RS)', 'PREDNISOLONE ACETATE [USP-RS]', 'Cetapred Ointment', 'Pred-G Liquifilm', 'Vasocidin Ointment', 'CAS-52-21-1', 'Blephamide Liquifilm', 'PREDNISOLONE ACETATE (EP MONOGRAPH)', 'PREDNISOLONE ACETATE (USP IMPURITY)', 'PREDNISOLONE ACETATE [EP MONOGRAPH]', 'PREDNISOLONE ACETATE [USP IMPURITY]', 'PREDNISOLONE ACETATE (USP MONOGRAPH)', 'PREDNISOLONE ACETATE [USP MONOGRAPH]', 'PREDNISOLONE IMPURITY C (EP IMPURITY)', 'PREDNISOLONE IMPURITY C [EP IMPURITY]', 'HYDROCORTISONE ACETATE IMPURITY C (EP IMPURITY)', 'HYDROCORTISONE ACETATE IMPURITY C [EP IMPURITY]', 'Prednisolone acetate (Omnipred)', 'METHYLPREDNISOLONE ACETATE IMPURITY E (EP IMPURITY)', 'METHYLPREDNISOLONE ACETATE IMPURITY E [EP IMPURITY]', 'Deltacortilen', 'Hexacortone', 'Hydrocortancyl', 'Prednihexal', 'Predniocil', 'Balpred', 'Deltastab', 'Diopred', 'Predaject', 'Predalone', 'Predcor', 'Locaseptil-Neo', 'Ophtho-Tate', 'Prednefrin SF', 'Pred Fort', 'Key-Pred', 'Predni-H', 'Articulose-50', 'Inf-Oph', 'Predni-POS', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-', 'Econopred (TN)', 'Prednisoloni acetas', 'NCGC00094765-01', 'prednisolone-acetate', 'Pred forte (TN)', 'component of Metimyd', 'MFCD00037710', 'Sterane IM and IA', 'Blephamide S.O.P.', 'component of Composone', 'Pred Forte TM 1%', 'Prednisolone Acetate PF', 'Opera_ID_332', 'Pred-G S.O.P.', 'SCHEMBL7999', 'CHEMBL1152', 'component of Isopto Cetapred', 'PREDNISONE IMPURITY L', 'MLS002207146', 'MLS002548870', 'component of Neo-Delta-Cortef', 'HMS2234F18', 'HMS3259O07', 'PREDNISOLONE ACETATE [JAN]', 'Prednisolone 21-acetate, >=97%', 'PREDNISONE IMPURITY L [EP]', '2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'BCP18958', 'HY-B1214', 'PREDNISOLONE ACETATE [VANDF]', 'Tox21_111328', 'Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-, 21-acetate', 's2570', 'PREDNISOLONE ACETATE [WHO-DD]', 'PREDNISOLONE ACETATE [WHO-IP]', 'AKOS007930677', 'AKOS015960469', 'PREDNISOLONE 21-ACETATE [MI]', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11beta)-', 'Tox21_111328_1', 'AC-2176', 'CCG-268673', 'CS-4642', 'DB15566', 'NC00470', 'Prednisolone acetate (JP17/USP/INN)', 'NCGC00021925-03', 'NCGC00021925-05', 'PREDNISOLONE ACETATE [GREEN BOOK]', '2-((1S,10S,11S,15S,17S,2R,14R)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8 .7.0.0<2,7>.0<11,15>]heptadeca-3,6-dien-14-yl)-2-oxoethyl acetate', 'AS-11673', 'PREDNISOLONE ACETATE [ORANGE BOOK]', 'PREDNISOLONI ACETAS [WHO-IP LATIN]', 'Prednisolone acetate for peak identification', 'NS00000181', 'P1283', 'C08180', 'D00980', 'AB00443788-11', 'AB00443788_13', 'A828982', 'EN300-19628782', 'Q-201614', 'Q27108063', 'Prednisolone 21-acetate, VETRANAL(TM), analytical standard', 'Pregna-1,20-dione, 11.beta.,17,21-trihydroxy-, 21-acetate', 'Prednisolone acetate, British Pharmacopoeia (BP) Reference Standard', 'Prednisolone acetate, European Pharmacopoeia (EP) Reference Standard', '(11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate', '11.BETA.,17-DIHYDROXY-3,20-DIOXOPREGNA-1,4-DIEN-21-YL ACETATE', 'Prednisolone acetate, United States Pharmacopeia (USP) Reference Standard', 'Pregna-1,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-', 'Prednisolone acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Prednisolone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', '[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate', '2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', 'acetic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester', 'LRJOMUJRLNCICJ-JZYPGELDSA-N', '11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate', 'prednisolone acetate', 'Prednisolone acetate', '52-21-1']	402.204239	2.1284	both	mcebio	pluskal_mce_1D1_P11_id
ZBHXIWJRIFEVQY-IHMPYVIRSA-N	ZBHXIWJRIFEVQY	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1	Ceftiofur	['Ceftiofur', '80370-57-6', 'Ceftiofurum', 'Naxcel', 'Excenel', 'UNII-83JL932I1C', 'Ceftiofur crystalline free acid', 'Ceftiofurum [Latin]', 'DTXSID7046702', 'HSDB 7445', '83JL932I1C', 'DTXCID5026702', 'Ceftiofur (INN)', 'Ceftiofurum (Latin)', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-methyloxime), 2-furoate (ester)', 'CEFTIOFUR [INN]', 'CEFTIOFUR (MART.)', 'CEFTIOFUR [MART.]', 'Naxcel (veterinary)', 'CEFTIOFUR (EMA EPAR VETERINARY)', 'CEFTIOFUR [EMA EPAR VETERINARY]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo-, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo-, (6R,7R)-', 'Ceftiofur Free Acid', 'Naxcel [veterinary] (TN)', 'Ceftiofur [USAN:INN:BAN]', 'ExcedeSterile', 'NCGC00167543-01', 'Excede for SwineSterile', 'CEFTIOFUR [MI]', 'CEFTIOFUR [HSDB]', 'CEFTIOFUR [WHO-DD]', '(E)-Ceftiofur (>85%)', 'SCHEMBL332041', 'CHEMBL222913', 'HY-N7102', 'Tox21_112540', 'BDBM50103524', 's5356', 'AKOS015998831', 'CCG-269876', 'DB11485', 'CAS-80370-57-6', '(6R,7R)-7-', 'Ceftiofur 100 mug/mL in Acetonitrile/Water', 'CS-0081818', 'D07657', 'A839898', 'CEFTIOFUR CRYSTALLINE FREE ACID [GREEN BOOK]', 'BRD-K82960980-003-02-7', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[[2-furanyl(oxo)methyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-(furan-2-ylcarbonylsulfanylmethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(((2-FURANYLCARBONYL)THIO)METHYL)-8-OXO-, (6R-(6.ALPHA.,7.BETA.(Z)))-', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-(((furan-2-carbonyl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '104010-37-9', 'Ceftiofur (sodium)', 'Ceftiofur sodium', 'Ceftiofur sodium salt', 'Ceftiofur monosodium salt', 'Sodium ceftiofur', 'Ceftiofur sodium [USAN]', 'U-64279E', 'Ceftiofur natrium', 'CM 31-916', 'NHI34IS56E', 'CCRIS 7601', 'CHEBI:31383', 'CM-31-916', 'sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'UNII-NHI34IS56E', 'Ceftiofur sodium (TN)', 'Sodium (6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, 7(sup 2)-(Z)-(O-methyloxime), 2-furoate (ester)', 'Ceftiofur sodium (JAN/USAN)', 'CEFTIOFUR SODIUM [JAN]', 'SCHEMBL2369906', 'CHEMBL2105998', 'CEFTIOFUR SODIUM [MART.]', 'DTXSID30891706', 'CEFTIOFUR NATRIUM [WHO-DD]', 'HY-B0898', 'MFCD01766184', 'CEFTIOFUR SODIUM [GREEN BOOK]', 'AKOS015998604', 'CEFTIOFUR MONOSODIUM SALT [MI]', 'KS-1164', 'CEFTIOFUR SODIUM [USP MONOGRAPH]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo-, monosodium salt, (6R-(6alpha,7beta(Z)))-', 'D01682', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(((2-FURANYLCARBONYL)THIO)METHYL)-8-OXO-, MONOSODIUM SALT, (6R-(6.ALPHA.,7.BETA.(Z)))-', 'sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium (6R,7R)-7-[2-(2-amino-4-thiazolyl)glyoxylamido]-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, 72-(Z)-(O-methyloxime), 2-furoate (ester)', 'Ceftiofur', 'Ceftiofur (sodium)', '104010-37-9']	523.029011	0.4909700000000007	both	mcebio	pluskal_mce_1D1_P11_id
IQADUMSPOQKAAO-UHFFFAOYSA-N	IQADUMSPOQKAAO	CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1	CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1	Oxeladin	['Oxeladin', '468-61-1', '2-(2-Diethylaminoethoxy)ethyl 2-ethyl-2-phenylbutyrate', '2-[2-(Diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate', 'SNC1080T5Y', '2-Ethyl-2-phenylbutyric acid 2-(2-diethylaminoethoxy)ethyl ester', 'Ethanol, 2-(2-(diethylamino)ethoxy)-, 2-ethyl-2-phenylbutyrate', 'Oxeladin (INN)', 'Oxeladina [INN-Spanish]', 'Oxeladina', 'OXELADIN [INN]', 'BUTYRIC ACID, 2-ETHYL-2-PHENYL-, 2-(2-(DIETHYLAMINO)ETHOXY)ETHYL ESTER', 'Oxeladine [INN-French]', 'Oxeladinum [INN-Latin]', 'Oxeladinum', 'Oxeladine', 'Oxeladin [INN:BAN:DCF]', 'EINECS 207-412-1', 'BRN 2003403', 'UNII-SNC1080T5Y', 'Oxelaidin', 'Oxeladin tannate', 'Pectamol (Salt/Mix)', 'OXELADIN [MI]', 'OXELADIN [WHO-DD]', 'alpha,alpha-Diethylbenzeneacetic acid 2-(2-(diethylamino)ethoxy)ethyl ester', 'EC 207-412-1', '4-09-00-01906 (Beilstein Handbook Reference)', 'MLS001047519', 'SCHEMBL405413', 'CHEMBL1500276', 'DTXSID0048343', 'CHEBI:135424', 'HMS2800D17', 'HMS3604M03', 'AKOS005711563', 'DB04822', 'Benzeneacetic acid, .alpha.,.alpha.-diethyl-, 2-[2-(diethylamino)ethoxy]ethyl ester', 'NCGC00389219-01', 'NCGC00389219-02', 'SMR000425406', 'SBI-0207046.P001', 'NS00007663', 'D08310', 'AB00658553_05', 'AB00658553_06', 'EN300-18553895', 'Q4332778', '2-[2-(Diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate #', '2-(2-DIETHYLAMINOETHOXY)-ETHYL 2-ETHYL-2-PHENYLBUTYRATE', '2-(2-Diethylaminoethoxy)ethyl .alpha.,.alpha.-diethylphenylacetate', '.alpha.,.alpha.-Diethylbenzeneacetic acid 2-(2-(diethylamino)ethoxy)ethyl ester', '2-Ethyl-2-phenyl-butyric acid 2-(2-diethylamino-ethoxy)-ethyl ester; compound with  3-carboxy-3-hydroxy-pentanedioic acid', 'STL059065', 'OXELAIDIN CITRATE', '52432-72-1', 'Oxeladin (citrate)', 'oxeladin citrate', 'Oxeladin citrate salt', 'Oxeladin citrate [JAN]', 'Oxeladin Hydrogen Citrate', 'DTXSID4046608', 'NSC-759231', 'Oxeladin citrate (JAN)', '2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid', '2-(2-(Diethylamino)ethoxy)ethyl 2-ethyl-2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate', 'Oxeladinecitrate', 'Oxeladindihydrogencitrat', 'OXELADIN CITRATE [MI]', 'SCHEMBL405412', 'CHEMBL2354637', 'DTXCID2026608', 'OXELADIN CITRATE [MART.]', 'OXELADIN CITRATE [WHO-DD]', 'HMS3264M05', 'Pharmakon1600-01505774', 'BCP32879', 'CCA43272', 'HY-B1216', 'Tox21_112419', 'NSC759231', 's4402', 'AKOS016033565', 'CCG-213984', 'CS-4842', 'BS-17215', 'Oxeladin citrate salt, analytical standard', 'CAS-52432-72-1', 'DB-052121', 'FT-0640068', 'D01576', 'E75909', 'Oxeladin citrate salt;Oxeladin Hydrogen Citrate', 'OXELADIN HYDROGEN CITRATE [EP MONOGRAPH]', 'SR-01000773049', '2-(2-Diethylaminoethoxy)ethyl ,-diethylphenylacetate', 'SR-01000773049-2', 'Q27261748', 'Oxeladin hydrogen citrate, European Pharmacopoeia (EP) Reference Standard', '2-(2-DIETHYLAMINOETHOXY)ETHYL 2-ETHYL-2-PHENYLBUTYRATE DIHYDROGEN CITRATE', '2-(2-(Diethylamino)ethoxy)ethyl2-ethyl-2-phenylbutanoate2-hydroxypropane-1,2,3-tricarboxylate', 'BENZENEACETIC ACID, .ALPHA.,.ALPHA.-DIETHYL-, 2-(2-(DIETHYLAMINO)ETHOXY)ETHYL ESTER, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', 'Oxeladin', 'Oxeladin (citrate)', '52432-72-1']	335.246044	3.5912900000000016	positive	mcebio	pluskal_mce_1D1_P11_id
HUCJFAOMUPXHDK-UHFFFAOYSA-N	HUCJFAOMUPXHDK	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1	xylometazoline	"['xylometazoline', '526-36-3', 'Xylomethazoline', 'Otrivine', 'Otriven', 'Otrivin', 'Otrix', 'Xilometazolina', 'Xylometazolinum', '2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole', 'Ba-11391', 'Balminil', 'UNII-WPY40FTH8K', 'WPY40FTH8K', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline', '2-(4-(tert-butyl)-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole', 'EINECS 208-390-6', 'Ba 11391', 'Xylometazolinum [INN-Latin]', 'Xilometazolina [INN-Spanish]', 'BRN 0180524', '2-(4-tert-Butyl-2,6-dimethyl-benzyl)-4,5-dihydro-1H-imidazole', '2-IMIDAZOLINE, 2-(4-tert-BUTYL-2,6-DIMETHYLBENZYL)-', '1H-Imidazole, 2-((4-(1,1-dimethylethyl)-2,6-dimethylphenyl)methyl)-4,5-dihydro-', 'CHEMBL312448', 'DTXSID8046957', 'Ba 11391; Otriven; Otrivin', 'CHEBI:10082', '5-23-07-00109 (Beilstein Handbook Reference)', 'Xylometazoline (INN)', '1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-', 'XYLOMETAZOLINE [INN]', 'Xylometazolinum (INN-Latin)', 'Xilometazolina (INN-Spanish)', 'Xylometazoline [INN:BAN]', 'NCGC00016101-02', 'CAS-1218-35-5', 'Balminil (TN)', ""2-(4'-tert-butyl-2',6'-dimethylphenylmethyl)imidazoline"", 'Spectrum_000382', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole', 'Prestwick0_000223', 'Prestwick1_000223', 'Prestwick2_000223', 'Prestwick3_000223', 'Spectrum2_000945', 'Spectrum3_000586', 'Spectrum4_000382', 'Spectrum5_001469', 'Lopac-X-6000', 'XYLOMETAZOLINE [MI]', 'Lopac0_001269', 'SCHEMBL34087', 'BSPBio_000265', 'BSPBio_002032', 'GTPL517', 'KBioGR_000903', 'KBioSS_000862', 'DivK1c_000158', 'XYLOMETAZOLINE [VANDF]', 'SPBio_000910', 'SPBio_002186', 'BPBio1_000293', 'XYLOMETAZOLINE [WHO-DD]', 'DTXCID6026957', 'BDBM30703', 'cid_5282386', 'HY-B0475A', 'KBio1_000158', 'KBio2_000862', 'KBio2_003430', 'KBio2_005998', 'KBio3_001532', 'R01AA07', 'R01AB06', 'S01GA03', 'NINDS_000158', '2-{[4-(tert-butyl)-2,6-dimethylphenyl]methyl}-2-imidazoline', 'HMS3604M22', 's5854', 'AKOS000115430', 'CCG-205342', 'DB06694', 'KS-5071', 'SDCCGSBI-0051235.P004', '2-[[4-(1,1-Dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-1H-imidazole', 'IDI1_000158', 'NCGC00016101-01', 'NCGC00016101-03', 'NCGC00016101-04', 'NCGC00016101-05', 'NCGC00016101-06', 'NCGC00016101-07', 'NCGC00016101-09', 'NCGC00016101-18', 'NCGC00024281-03', 'SBI-0051235.P003', 'CS-0013861', 'NS00000479', 'EN300-02385', 'VU0239751-6', 'C07913', 'D08684', 'Q31030', 'AB00053567_11', 'AB00053567_12', 'L001171', 'BRD-K08356259-003-05-6', 'BRD-K08356259-003-15-5', 'F1371-0282', '2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline;hydrochloride', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole #', '2-[(2,6-Dimethyl-4-Tert-Butyl-Phenyl)Methyl]-4,5-Dihydroimidazole', '2-[(4-t-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole', '2-[(4-t-butyl-2,6-dimethylphenyl)methyl]4,5dihydro-1H-imidazole', '2-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride', '2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride', 'STK558658', 'DB-052151', 'FT-0603452', '1218-35-5', 'Xylometazoline (hydrochloride)', 'Xylometazoline hydrochloride', 'Xylometazoline HCl', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline hydrochloride', 'Neo-Synephrine II', 'Otrivin hydrochloride', 'NSC-757378', 'MLS000069695', 'DTXSID3045223', 'SMR000058526', '2-(4-(tert-butyl)-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole hydrochloride', '1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-, hydrochloride (1:1)', 'DTXCID1025223', '2-(4-tert-butyl-2,6-dimethylbenzyl)-4,5-dihydro-1h-imidazole hydrochloride', 'X5S84033NZ', 'Xylometazoline hydrochloride (USP)', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline monohydrochloride', 'SR-01000000230', 'MFCD00238707', 'Prestwick_574', 'Opera_ID_1744', 'Neo-Synephrine II (TN)', 'SCHEMBL41837', 'MLS001076518', 'SPECTRUM1500614', 'CHEMBL1256400', 'REGID_for_CID_5282386', 'HMS1568N07', 'HMS1921K09', 'Pharmakon1600-01500614', 'Xylometazoline Hydrochloride ,(S)', 'BCP22148', 'HY-B0475', 'Tox21_110305', 'Tox21_501269', 'CCG-39900', 'NSC757378', 's2576', 'AKOS015895456', 'Tox21_110305_1', 'AC-8301', 'KS-5144', 'LP01269', 'NCGC00016101-10', 'NCGC00094506-01', 'NCGC00094506-02', 'NCGC00094506-03', 'NCGC00094506-04', 'NCGC00094506-05', 'NCGC00261954-01', 'XYLOMETAZOLINE HYDROCHLORIDE [MI]', 'XYLOMETAZOLINE HYDROCHLORIDE [MART.]', 'XYLOMETAZOLINE HYDROCHLORIDE [VANDF]', 'EU-0101269', 'FT-0603554', 'SW196748-3', 'X0063', 'XYLOMETAZOLINE HYDROCHLORIDE [USP-RS]', 'XYLOMETAZOLINE HYDROCHLORIDE [WHO-DD]', 'D00757', 'X 6000', 'Xylometazoline hydrochloride, analytical standard', 'A804796', 'XYLOMETAZOLINE HYDROCHLORIDE [EP MONOGRAPH]', 'J-004686', 'SR-01000000230-2', 'SR-01000000230-7', 'XYLOMETAZOLINE HYDROCHLORIDE [USP MONOGRAPH]', 'Q27293585', 'Z2242061948', 'Xylometazoline hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Xylometazoline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Xylometazoline hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Xylometazoline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'xylometazoline', 'Xylometazoline (hydrochloride)', '1218-35-5']"	244.193949	2.926300000000001	positive	mcebio	pluskal_mce_1D1_P11_id
CKSJXOVLXUMMFF-UHFFFAOYSA-N	CKSJXOVLXUMMFF	CCCCCCOc1ccccc1C(N)=O	CCCCCCOc1ccccc1C(N)=O	exalamide	['exalamide', '53370-90-4', '2-(Hexyloxy)benzamide', 'Hyperan', '2-hexoxybenzamide', '2-n-Hexyloxybenzamide', 'o-(Hexyloxy)benzamide', 'o-Hexyloxybenzamide', '2-Hexyloxybenzamide', 'Exalamida', 'Exalamidum', 'Benzamide, 2-(hexyloxy)-', 'NSC-758449', '7JEC65JCG2', 'DTXSID9045899', 'CHEBI:31585', 'NCGC00095049-01', 'DTXCID7025899', 'Exalamide [INN:JAN]', 'Exalamidum [INN-Latin]', 'Exalamida [INN-Spanish]', 'CAS-53370-90-4', 'H.P. 216', 'EINECS 258-504-3', 'UNII-7JEC65JCG2', 'BRN 2645003', 'BENZAMIDE, o-HEXYLOXY-', '?Exalamide', 'ortho-hexyloxybenzamide', 'Spectrum_001729', 'Exalamide (JAN/INN)', 'EXALAMIDE [INN]', 'EXALAMIDE [JAN]', 'EXALAMIDE [MI]', 'Spectrum2_000869', 'Spectrum5_001095', 'EXALAMIDE [WHO-DD]', 'KBioSS_002209', 'DivK1c_000140', 'SCHEMBL151112', 'SPECTRUM1503403', 'SPBio_000917', 'CHEMBL1405973', 'HMS500G22', 'KBio1_000140', 'KBio2_002209', 'KBio2_004777', 'KBio2_007345', 'NINDS_000140', 'HMS1922C12', 'Pharmakon1600-01503403', 'HY-B1224', 'Tox21 111403', 'Tox21_111403', 'CCG-39743', 'NSC758449', 'AKOS016014129', 'Tox21_111403_1', 'CS-4872', 'NSC 758449', 'IDI1_000140', 'NCGC00095049-02', 'NCGC00095049-04', 'MS-23235', 'SBI-0051822.P002', 'FT-0630660', 'NS00032734', 'D01585', 'F85259', 'AB00052353_02', 'A829549', 'SR-01000872750', 'SR-01000872750-1', 'BRD-K12609457-001-02-3', 'Q27114461', 'DB-052320', 'exalamide', 'Exalamide', '53370-90-4']	221.141579	2.22748	positive	mcebio	pluskal_mce_1D1_P11_id
MJVGBKJNTFCUJM-UHFFFAOYSA-N	MJVGBKJNTFCUJM	COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1	COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1	Mexenone	"['Mexenone', '1641-17-4', ""2-Hydroxy-4-methoxy-4'-methylbenzophenone"", 'Uvistat', 'Benzophenone-10', 'Mesenone', '(2-Hydroxy-4-methoxyphenyl)(4-methylphenyl)methanone', '(2-hydroxy-4-methoxyphenyl)(p-tolyl)methanone', 'MEXENEONE', '(2-hydroxy-4-methoxyphenyl)-(4-methylphenyl)methanone', 'Benzophenone 10', 'Methanone, (2-hydroxy-4-methoxyphenyl)(4-methylphenyl)-', 'ET1UGF4A0B', 'NSC-760432', 'DTXSID8046242', '5-methoxy-2-(4-methylbenzoyl)phenol', 'NCGC00160579-01', '2-HYDROXY-4-METHOXY-4-METHYLBENZOPHENONE', 'DTXCID6026242', 'Mexenona', 'Mexenonum', 'Uvistat L', 'Mesenone [DCIT]', 'SMR001826585', 'CAS-1641-17-4', 'Mexenone [INN:BAN]', 'Mexenonum [INN-Latin]', 'Mexenona [INN-Spanish]', 'UNII-ET1UGF4A0B', 'EINECS 216-688-2', 'MEXENONE [INN]', 'MEXENONE [MI]', 'MEXENONE [MART.]', 'MEXENONE [WHO-DD]', 'SCHEMBL39448', 'MLS004774060', 'MLS006011615', 'BENZOPHENONE-10 [INCI]', 'CHEMBL1898387', 'HSDB 8475', 'CHEBI:134985', 'HMS3264C15', 'Pharmakon1600-01506199', 'HY-B1023', 'Tox21_111913', 'Tox21_200930', 'MFCD00017172', 'NSC760432', 's5692', 'AKOS015955442', 'CCG-214045', 'CS-4539', 'NSC 760432', 'NCGC00160579-02', 'NCGC00258484-01', 'VS-08598', ""2-hydroxy-4-methoxy 4'-methylbenzophenone"", 'FT-0628937', 'NS00013402', 'F72576', 'AB01563254_01', 'A882481', 'SR-01000940330', 'J-010113', 'SR-01000940330-2', 'BRD-K18613660-001-01-4', 'Q18344257', 'ALBB-025889', 'BBL027831', 'STL236751', ""2-Hydroxy-4-methoxy-4''-methylbenzophenone"", 'Mexenone', 'Mexenone', '1641-17-4']"	242.094294	1.85127	positive	mcebio	pluskal_mce_1D1_P11_id
UCUWZJWAQQRCOR-OKNZMGBLSA-N	UCUWZJWAQQRCOR	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(=O)C(O)C5(C)C23)OC(=O)C(O)C14O	C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O	Eurycomanone	['Eurycomanone', '84633-29-4', 'Pasakbumin-A', 'X7F43HL2HB', 'pasakbumin A', '(1R,4R,5R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione', '4,5,7,8,17-Pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione', 'NSC-339187', 'UNII-X7F43HL2HB', 'DTXSID101004921', 'HY-N5012', 'AKOS030530160', 'Eurycomanone (Synonyms: Pasakbumin A)', 'NSC 339187', 'AC-34394', 'AS-78621', 'CS-0032073', '(1.BETA.,11.BETA.,12.ALPHA.,15.BETA.)-11,20-EPOXY-1,11,12,14,15-PENTAHYDROXYPICRASA-3,13(21)-DIENE-2,16-DIONE', '(1R,4R,5R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0(1),?.0?,(1)?.0(1)(3),(1)?]nonadec-14-ene-9,16-dione', 'PICRASA-3,13(21)-DIENE-2,16-DIONE, 11,20-EPOXY-1,11,12,14,15-PENTAHYDROXY-, (1.BETA.,11.BETA.,12.ALPHA.,15.BETA.)-', 'Picrasa-3,13(21)-diene-2,16-dione, 11,2O-epoxy-1,11,12,14,15-pentahydroxy-, (1-beta,11-beta,12-alpha,15-beta)-, dihydrate', 'Eurycomanone', 'Eurycomanone', '84633-29-4']	408.142032	-1.827999999999998	negative	mcebio	pluskal_mce_1D1_P11_id
SWZMSZQQJRKFBP-MDZLAQPJSA-N	SWZMSZQQJRKFBP	O=C1C=C2C=CC3CC2(O1)C1CCCCN31	O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31	Allosecurinine	['Allosecurinine', '(1S,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one', '(6S,11aS,11bS)-6,8,9,10,11,11a-Hexahydro-2H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2-one', 'CHEBI:229047', 'HY-N2377', 'CCG-35509', 'CCG-36484', 'AC-34040', 'MS-23194', 'CS-0022557', '884-68-4', 'Phyllochrysine', 'Allosecurinine', 'Allosecurinine', '884-68-4']	217.110279	1.405	positive	mcebio	pluskal_mce_1D1_P11_id
QWIZNVHXZXRPDR-WSCXOGSTSA-N	QWIZNVHXZXRPDR	OCC1OC(OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	Melezitose	"['Melezitose', 'D-(+)-Melezitose', '597-12-6', 'Melizitose', 'D-Melezitose', 'Melicitose', 'CHEBI:6731', 'T4T25QN29L', '(+)-Melezitose;D-Melezitose', '(2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'NSC 2080', '(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '(+)-Melezitose', 'UNII-T4T25QN29L', 'NSC-2080', '.alpha.-D-Glucopyranoside, O-.alpha.-D-glucopyranosyl-(1->3)-.beta.-D-fructofuranosyl', 'D-(+)Melezitose', 'EINECS 209-894-9', 'MELEZITOSE [MI]', 'AI3-19426', 'MELEZITOSE, (+)-', 'SCHEMBL131977', 'CHEMBL386007', 'DTXSID20883458', 'QWIZNVHXZXRPDR-WSCXOGSTSA-N', 'HY-N2340', 's5142', 'AKOS015955765', 'CCG-269726', 'CS-6328', 'AS-56726', 'M0049', 'NS00014989', 'C08243', 'C75789', 'Q418842', '58079E13-F3CD-4185-B028-4BD36A97D4D3', '.alpha.-D-Glucopyranoside, O-.alpha.-D-glucopyranosyl-(1-3)-.beta.-D-fructofuranosyl-', 'alpha-D-Glucopyranoside, O-alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl', 'alpha-D-Glucopyranoside, O-alpha-D-glucopyranosyl-(1.fwdarw.3)-beta-D-fructofuranosyl', 'alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside', 'O-alpha-D-glucopyranosyl-(1,3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside', 'O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside', ""(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-((2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3-diyl)bis(oxy)bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)"", '(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', 'Melezitose (6CI,8CI); O-?-D-Glucopyranosyl-(1?3)-?-D-fructofuranosyl ?-D-glucopyranoside; (+)-Melezitose; D-(+)-Melezitose; D-Melezitose', 'O-.ALPHA.-D-GLUCOPYRANOSYL-(1->3)-.BETA.-D-FRUCTOFURANOSYL-.ALPHA.-D-GLUCOPYRANOSIDE', 'WURCS=2.0/2,3,2/[a2122h-1a_1-5][ha122h-2b_2-5]/1-2-1/a1-b2_b3-c1', '207511-10-2', 'D(+)-melezitose 1-hydrate', 'WURCS=2.0/2,3,2/[ha122h-2b_2-5][a2122h-1a_1-5]/1-2-2/a2-b1_a3-c1', '(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '(+)-Melezitose; D-Melezitose', 'Melezitose', 'D-(+)-Melezitose', '597-12-6']"	504.169035	-7.571399999999988	both	mcebio	pluskal_mce_1D1_P12_id
APAJFZPFBHMFQR-UHFFFAOYSA-N	APAJFZPFBHMFQR	O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2	O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2	2,6-Dihydroxyanthraquinone	['2,6-Dihydroxyanthraquinone', 'Anthraflavic acid', '84-60-6', '2,6-dihydroxyanthracene-9,10-dione', 'Anthraflavin', '9,10-Anthracenedione, 2,6-dihydroxy-', '2,6-Dihydroxyanthra-9,10-quinone', 'NSC-33531', 'Az-F', '2,6-dihydroxy-9,10-anthraquinone', '2,6-DIHYDROXY-ANTHRAQUINONE', '2,6-dihydroxy-9,10-anthracenedione', 'Anthraflavine', 'Anthraquinone, 2,6-dihydroxy-', 'MFCD00001228', 'CHEBI:34250', 'CHEMBL298398', '2,6-dihydroxy-9,10-dihydroanthracene-9,10-dione', 'W83883330W', 'Anthraflavic acid;2,6-Dihydroxyanthracene-9,10-dione', 'Anthrafravic acid', 'CCRIS 5593', 'EINECS 201-544-3', 'BRN 2054127', 'UNII-W83883330W', 'ANTHRAFLAVICACID', '9, 2,6-dihydroxy-', '2,6dihydroxyanthraquinone', '2,6-Dihdroxyanthraquinone', 'Anthraquinone,6-dihydroxy-', 'Epitope ID:116189', '2,6-dihydroxy anthraquinone', '4-08-00-03272 (Beilstein Handbook Reference)', 'SCHEMBL124974', 'MEGxp0_001868', 'DTXSID6036546', 'ACon0_001479', 'ACon1_000002', 'AMY2560', '6,10-dihydroxy-2,9-anthraquinone', '9,10-dihydroxy-2,6-anthraquinone', 'NSC33531', 'BDBM50101979', 's5169', 'STL556593', '2,6-dihydroxyanthracene-9.10-dione', 'DIHYDROXYANTHRAQUINONE, 2,6-', 'AKOS001581115', '2,6-Dihydroxyanthra-9,10-quinone #', 'CCG-266870', 'CS-W006230', 'HY-W006230', 'Anthraflavic acid, technical grade, 90%', 'NCGC00168884-01', 'AS-14436', 'NCI60_002937', 'SY049293', 'EU-0066601', 'NS00014394', 'L10013', 'A864049', 'BRD-K65281664-001-01-8', 'Q27115942', '2,6-Dihydroxyanthracene-9,10-dione;2,6-Dihydroxyanthraquinone', 'InChI=1/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16', 'FT-0699045', '2,6-Dihydroxyanthraquinone', 'Anthraflavic acid', '84-60-6']	240.042259	0.7295399999999999	negative	mcebio	pluskal_mce_1D1_P12_id
OLNJUISKUQQNIM-UHFFFAOYSA-N	OLNJUISKUQQNIM	O=Cc1c[nH]c2ccccc12	O=Cc1c[nH]c2ccccc12	INDOLE-3-CARBOXALDEHYDE	['INDOLE-3-CARBOXALDEHYDE', '1H-Indole-3-carbaldehyde', '487-89-8', '3-Formylindole', '1H-Indole-3-carboxaldehyde', 'Indole-3-carbaldehyde', 'Indole-3-aldehyde', '3-Indolecarboxaldehyde', 'Indol-3-carboxaldehyde', 'beta-Indolylaldehyde', 'INDOLE-3-CARBOXYALDEHYDE', '3-Indolecarbaldehyde', '3-Indolealdehyde', 'Indol-3-carbaldehyde', '4877-89-8', 'MFCD00005622', 'NSC 10118', '3-indolylformaldehyde', '.beta.-Indolylaldehyde', '1H-indole-3-aldehyde', '7FN04C32UO', 'CHEMBL147741', '1228547-52-1', 'NSC-10118', '3-Formylindol', '3-indolemethanal', 'Indol-3-carbaldehyd', '3-Formyl-1H-indole', 'EINECS 207-665-8', 'BRN 0114117', 'UNII-7FN04C32UO', 'AI3-52407', 'b-Indolylaldehyde', '3-formyl indole', '3-formyl-indole', 'A-Indolylaldehyde', 'Indol-3-aldehyde', '3-indole aldehyde', 'indole-3-carboaldehyde', 'indole 3-carboxaldehyde', 'Indole-3-carboxaldehyde (3-Formylindole)', 'I3CHO', 'I3CA', '1H-indole-3-carbaldehyd', 'indole-3-carboxy-aldehyde', '1H-Indole-3-carboxaldehde', 'bmse000645', 'SCHEMBL56373', '5-21-08-00246 (Beilstein Handbook Reference)', 'Indole-3-carboxaldehyde, 97%', 'DTXSID5060069', 'CHEBI:28238', 'OLNJUISKUQQNIM-UHFFFAOYSA-', 'BCP00081', 'NSC10118', 'AM1029', 'BDBM50182880', 'AKOS000119898', 'CS-W007376', 'HY-W007376', 'PS-5323', 'SB14957', 'NCGC00161738-01', 'NCGC00161738-02', 'AC-23425', 'A7354', 'BB 0242392', 'FT-0615872', 'FT-0652575', 'FT-0670335', 'I0027', 'NS00031825', 'EN300-16816', 'C08493', 'I-2200', 'AB00443651-03', 'Indole-3-carboxaldehyde, purum, >=98.0% (T)', 'A827605', 'A871878', 'A897853', 'AG-205/01412034', 'CU-00000000108-1', 'Q27103575', 'Z56785575', 'F0918-0115', '3-Indolylformaldehyde, 3-Formylindole, Indole-3-carbaldehyde', 'InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H', '1H-indole-3-carbaldehyde1H-Indole-3-carboxaldehyde487-89-8246045-99-8.beta.-IndolylaldehydeIndole-3-carbaldehydeIndole-3-carboxaldehyde57210_FLUKA129445_ALDRICHZINC00087959SBB004120BAS 07339836C084933', 'indolyl-3-aldehyde', 'h-indole-3-carboxaldehyde', 'ACT03589', 'STK387546', 'DB-011568', 'INDOLE-3-CARBOXALDEHYDE', 'Indole-3-carboxaldehyde', '487-89-8']	145.052764	1.49727	both	mcebio	pluskal_mce_1D1_P12_id
QSLMDECMDJKHMQ-UHFFFAOYSA-N	QSLMDECMDJKHMQ	CNCCCC12CCC(c3ccccc31)c1ccccc12	CNCCCC12CCC(c3ccccc31)c1ccccc12	maprotiline	['maprotiline', '10262-69-8', 'Maprotylina [Polish]', 'Maprotylina', 'Maprotilinum [INN-Latin]', 'Maprotilina [INN-Spanish]', '9,10-Ethanoanthracene-9(10H)-propanamine, N-methyl-', '276-Ba', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propylamine', 'CHEBI:6690', 'Maprotiline (USAN)', '3-(9,10-Dihydro-9,10-ethanoanthracen-9-yl)propylmethylamine', '2U1W68TROF', '9,10-Ethanoanthracene-9(10H)-propylamine, N-methyl-', 'DTXSID7045029', 'BA-34276 FREE BASE', 'BA-34,276 FREE BASE', 'N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine', 'NCGC00015708-04', 'Maprotilina', 'Maprotilinum', 'BA-34,276 [AS HYDROCHLORIDE]', 'MAPROTILINE [USAN]', 'DTXCID5025029', 'methyl(3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9(14),10,12-hexaen-1-yl}propyl)amine', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propanamine;N-Methyl-9,10-ethanoanthracene-9(10H)-propanamine', 'CAS-10262-69-8', 'EINECS 233-599-4', 'CAS-10347-81-6', 'UNII-2U1W68TROF', 'BRN 2385493', 'Maprotiline [USAN:INN:BAN]', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propanamine', 'Spectrum_000887', 'Tocris-0935', 'MAPROTILINE [MI]', 'Prestwick0_000346', 'Prestwick1_000346', 'Prestwick2_000346', 'Prestwick3_000346', 'Spectrum2_000139', 'Spectrum3_000483', 'Spectrum4_000035', 'Spectrum5_000918', 'Lopac-M-9651', 'MAPROTILINE [INN]', 'C07107', 'MAPROTILINE [VANDF]', 'MAPROTILINE [MART.]', 'Lopac0_000812', 'SCHEMBL33993', 'BSPBio_000411', 'BSPBio_001945', 'KBioGR_000469', 'KBioSS_001367', 'MAPROTILINE [WHO-DD]', 'MLS001201766', 'CHEMBL21731', 'DivK1c_000891', 'SCHEMBL121015', 'SPBio_000218', 'SPBio_002332', '2,6-dimethoxbenzoylacetonitrile', 'BPBio1_000453', 'GTPL2402', 'CHEMBL1201257', 'SCHEMBL21994200', 'HY-B0444A', 'KBio1_000891', 'KBio2_001367', 'KBio2_003935', 'KBio2_006503', 'KBio3_001445', 'BA-34276 [As Hydrochloride]', 'NINDS_000891', 'HMS2089K11', 'HMS2962E12', 'Dibencycladine, Deprilept, Ludiomil', 'Tox21_110200', 'AR-111', 'BDBM50101973', 'BDBM50378025', 'AKOS005530670', 'Tox21_110200_1', 'CCG-204896', 'DB00934', 'SDCCGSBI-0050789.P005', 'IDI1_000891', 'SMP1_000169', 'NCGC00015708-01', 'NCGC00015708-02', 'NCGC00015708-03', 'NCGC00015708-05', 'NCGC00015708-06', 'NCGC00015708-07', 'NCGC00015708-08', 'NCGC00015708-09', 'NCGC00015708-10', 'NCGC00015708-11', 'NCGC00015708-12', 'NCGC00015708-13', 'NCGC00015708-15', 'NCGC00015708-17', 'NCGC00015708-19', 'NCGC00015708-25', 'NCGC00016691-01', 'NCGC00018217-01', 'NCGC00024886-01', 'NCGC00024886-02', 'NCGC00024886-03', 'AC-12507', 'PD132485', 'SMR000641863', 'SBI-0050789.P003', 'AB00514665', 'CS-0013653', 'NS00009793', 'D02566', 'EN300-226729', 'EN300-297414', 'AB00053679-33', 'AB00053679_34', 'AB00053679_35', 'AB01275432-01', 'L001173', 'Q418361', 'J-000745', 'BRD-K03319035-001-01-3', 'BRD-K03319035-003-02-7', 'BRD-K25433859-003-11-4', 'BRD-K25433859-003-14-8', 'methyl({3-[(1r)-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9(14),10,12-hexaen-1-yl]propyl})amine', '3-(9,10-Dihydro-9,10-ethanoanthracen-9-yl)-N-methylpropan-1-amine', 'BA-34276', '3-(9,10-ethanoanthracen-9(10H)-yl)-N-methylpropan-1-amine', 'BBL010079', 'STK711156', '10347-81-6', 'Maprotiline (hydrochloride)', 'Maprotiline hydrochloride', 'Maprotiline Hcl', 'Ludiomil', 'Psymion', 'Deprilept', '9-(gamma-Methylaminopropyl)-9,10-dihydro-9,10-ethanoanthracene hydrochloride', 'Maprotilline HCl', 'Maprotiline, HCl', 'Maprotiline Hydrochlorine', 'NSC-757085', '9,10-Ethanoanthracene-9(10H)-propanamine, N-methyl-, hydrochloride', '7C8J54PVFI', 'MLS000069552', 'MLS000557000', 'DTXSID2044507', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propanamine hydrochloride', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propylamine hydrochloride', '3-(9,10-ethanoanthracen-9(10H)-yl)-N-methylpropan-1-amine hydrochloride', 'Ba-34,276', 'SMR000058834', 'SMR000148117', '1-(3-Methylaminopropyl)dibenzo(b,e)bicyclo(2.2.2)octadiene hydrochloride', 'Ciba 34276 Ba', '1-(3-MethylaMinopropyl)dibenzo[b,e]bicyclo[2.2.2]octadienehydrochloride;1-(3-MethylaMinopropyl)dibenzo[b,e]bicyclo[2.2.2]octadienehydrochloride', 'methyl(3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9(14),10,12-hexaen-1-yl}propyl)amine hydrochloride', 'SR-01000076016', 'EINECS 233-758-8', 'UNII-7C8J54PVFI', 'BA 34276', 'MaprotilineHCl', 'Maprotiline hydrochloride [JAN]', '1-(3-methylaminopropyl)dibenzo[b,e]bicyclo[2.2.2]octadiene hydrochloride', 'Ludiomil (TN)', 'Prestwick_749', 'Maprotiline hydrochloride [USP:JAN]', 'MFCD00079464', 'CPD000148117', 'Opera_ID_513', 'Opera_ID_1466', 'MLS000758284', 'MLS001148189', 'MLS001423998', 'SCHEMBL121014', 'SPECTRUM1500373', 'REGID_for_CID_71478', 'CHEBI:6691', 'CHEMBL1200427', 'CHEMBL1237135', 'DTXCID0024507', 'Maprotiline HCl;Ludiomil;Psymion', 'BA-34276 HYDROCHLORIDE', 'HMS1569E13', 'HMS1920J13', 'KUC112481C', 'Pharmakon1600-01500373', 'Maprotiline, Ludiomil Hydrochloride', 'BCP23366', 'HY-B0444', 'STR09724', 'Tox21_300992', 'Tox21_500812', '9,10-Ethanoanthracene-9(10H)-propylamine, N-methyl-, hydrochloride', 'CCG-38957', 'NSC757085', 's2517', 'MAPROTILINE HYDROCHLORIDE [MI]', 'AKOS015961872', 'AKOS015994755', 'Maprotiline hydrochloride (JP17/USP)', 'AC-8249', 'BCP9000894', 'CCG-220346', 'KS-5095', 'LP00812', 'NC00056', 'NSC 757085', 'MAPROTILINE HYDROCHLORIDE [MART.]', 'MAPROTILINE HYDROCHLORIDE [VANDF]', 'NCGC00094145-01', 'NCGC00094145-02', 'NCGC00094145-03', 'NCGC00094145-04', 'NCGC00254894-01', 'NCGC00261497-01', 'BM164655', 'KSC-315-031-', 'MAPROTILINE HYDROCHLORIDE [USP-RS]', 'MAPROTILINE HYDROCHLORIDE [WHO-DD]', 'BCP0726000234', 'EU-0100812', 'FT-0659758', 'M2527', 'SW196892-3', 'D00818', 'EN300-226728', 'EN300-297428', 'M 9651', 'MAPROTILINE HYDROCHLORIDE [EP MONOGRAPH]', 'MAPROTILINE HYDROCHLORIDE [ORANGE BOOK]', 'T71539', 'MAPROTILINE HYDROCHLORIDE [USP MONOGRAPH]', 'Maprotiline hydrochloride, >99% (HPLC), powder', 'A907819', 'SR-01000000134', 'J-000980', 'SR-01000000134-3', 'SR-01000076016-1', 'SR-01000076016-3', 'Q27268058', 'Z2311574250', 'Maprotiline Hydrochloride 1.0 mg/ml in Methanol (as free base)', '3-(9,10-ethanoanthracen-9(10H)-yl)-N-methylpropan-1-aminehydrochloride', 'Maprotiline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Maprotiline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Hydron;N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;chloride', 'methyl({3-[(1r)-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9(14),10,12-hexaen-1-yl]propyl})amine hydrochloride', 'methyl(3-{tetracyclo[6.6.2.0(2),?.0?,(1)?]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propyl)amine hydrochloride', 'N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride', 'maprotiline', 'Maprotiline (hydrochloride)', '10347-81-6']	277.18305	3.992560000000004	positive	mcebio	pluskal_mce_1D1_P12_id
LLJUCXMVRPAONX-AYATVRNWSA-N	LLJUCXMVRPAONX	COc1c(O)cc2oc3c(c(O)c(C4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c(O)c3)c(=O)c2c1	COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1	162857-78-5	['162857-78-5', 'SY43GUR3DE', '2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one', 'UNII-SY43GUR3DE', 'CHEBI:228310', '2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one', 'HY-N1407', 's9241', 'AKOS032946068', 'CCG-270082', '1ST40069', '2-(6-o-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one', 'AC-34934', 'MS-30278', 'CS-0016828', '2-((2S,3R,4R,5S,6R)-6-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one', '2-(6-O-D-APIO-.BETA.-D-FURANOSYL-.BETA.-D-GLUCOPYRANOSYL)-1,3,6-TRIHYDROXY-7-METHOXY-9H-XANTHEN-9-ONE', '2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}METHYL)-3,4,5-TRIHYDROXYOXAN-2-YL]-1,3,6-TRIHYDROXY-7-METHOXYXANTHEN-9-ONE', '9H-XANTHEN-9-ONE, 2-(6-O-D-APIO-.BETA.-D-FURANOSYL-.BETA.-D-GLUCOPYRANOSYL)-1,3,6-TRIHYDROXY-7-METHOXY-', '9H-Xanthen-9-one, 2-(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)-1,3,6-trihydroxy-7-methoxy-', 'FT-0772736', 'Polygalaxanthone III', '162857-78-5', 'Polygalaxanthone III', '162857-78-5']	568.14282	-3.809899999999998	both	mcebio	pluskal_mce_1D1_P12_id
GDHNBPHYVRHYCC-SNAWJCMRSA-N	GDHNBPHYVRHYCC	COc1ccc(C=Cc2cc(OC)cc(OC)c2)cc1	COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1	22255-22-7	"['22255-22-7', 'trans-Trimethoxyresveratrol', '(E)-1,3-Dimethoxy-5-(4-methoxystyryl)benzene', ""3,4',5-trimethoxy-trans-stilbene"", ""(E)-3,5,4'-Trimethoxystilbene"", ""3,4',5-trimethoxystilbene"", ""3,5,4'-trimethoxystilbene"", 'TRIMETHOXYSTILBENE', 'TRISMETHOXYRESVERATROL', 'E-Resveratrol trimethyl ether', '1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene', 'CHEMBL296411', ""trans-3,4',5-trimethoxystilbene"", '1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)vinyl]benzene', ""(Z)-3,5,4'-TRIMETHOXYSTILBENE"", '1,3-Dimethoxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]benzene', 'MFCD02093500', '3,4`,5-Trimethoxy-trans-stilbene', 'NSC631363', 'Tri-O-methylresveratrol', 'SCHEMBL918739', 'SCHEMBL918740', 'trans-Stilbene Derivative, 4a', '5-[2-(4-Methoxyphenyl)Ethenyl]-1,3-Dimethoxy Benzene', ""8E-3,4',5-trimethoxystilbene"", 'BDBM23928', 'AMY5759', ""trans-3,5,4'-trimethoxystilbene"", '(E)-3,5,40-Trimethoxystilbene', 'DTXSID701034889', 'HY-N1408', 's3888', 'AKOS015915036', 'AC-7024', 'CCG-267163', 'CS-5797', 'NSC-631363', '63844-75-7', 'AS-19232', 'LS-14572', '1,3-Dimethoxy-5-(4-methoxystyryl)benzene', 'DB-027166', 'T1829', 'A816066', 'J-014611', 'Z2216901131', 'trans-1-(3,5-Dimethoxyphenyl)-2-(4-methoxyphenyl)ethylene', 'Benzene, 1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-', 'Benzene,1,3-dimethoxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]-', '1,3-dimethoxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]-benzene; Tri-O-methylresveratrol; Trimethoxy-trans-stilbene', 'MR-3', ""(E)-3,4',5-Trimethoxystilbene"", 'trans-trismethoxy Resveratrol; E-Resveratrol Trimethyl Ether; Tri-O-methylresveratrol', '22255-22-7', 'trans-Trimethoxyresveratrol', '22255-22-7']"	270.125594	2.3861500000000007	positive	mcebio	pluskal_mce_1D1_P12_id
LIIALPBMIOVAHH-UHFFFAOYSA-N	LIIALPBMIOVAHH	COc1cc2c(cc1)ccc(=O)o2	COc1cc2c(cc1)ccc(=O)o2	7-Methoxycoumarin	['7-Methoxycoumarin', 'Herniarin', '531-59-9', '7-Methoxy-2H-chromen-2-one', 'Ayapanin', 'Methylumbelliferone', 'Herniarine', '7-methoxychromen-2-one', '7-Methoxy-2H-1-benzopyran-2-one', 'Coumarin, 7-methoxy-', '2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-', 'METHOXYCOURMARIN, 7-', 'Methyl umbelliferyl ether', 'NSC 404559', '7-methoxy-chromen-2-one', '7-(methyloxy)-2H-chromen-2-one', 'EINECS 208-513-3', 'UNII-DGK72G008A', '7-methoxy-coumarin', '7-Methoxy Coumarin', 'BRN 0141728', 'CHEBI:5679', 'DGK72G008A', 'Umbelliferone methyl ether', 'MFCD00006876', 'NSC-404559', 'METHOXYCOUMARIN, 7-', 'CHEMBL49732', '5-18-01-00387 (Beilstein Handbook Reference)', '7-Methoxycoumarin;Methyl umbelliferyl ether', '7-Methyl ether derivative of Umbelliferone', '7-Methoxycoumarin, >=98%', '7-methoxy-1-benzopyran-2-one', 'SMR000156201', 'Herniarin (6CI)', 'Herniarin,(S)', 'Spectrum_000392', 'SpecPlus_000322', 'Spectrum2_000398', 'Spectrum3_000263', 'Spectrum4_001558', 'Spectrum5_000156', '7-METHOXYCOURMARIN', 'Umbelliferone, methyl ether', 'SCHEMBL61221', 'BSPBio_001706', 'KBioGR_002056', 'KBioSS_000872', 'SPECTRUM210874', 'MLS000563125', 'MLS000574914', 'DivK1c_006418', 'SPBio_000615', 'Coumarin, 7-methoxy- (8CI)', 'MEGxp0_000150', 'DTXSID5060196', 'ACon1_002037', 'KBio1_001362', 'KBio2_000872', 'KBio2_003440', 'KBio2_006008', 'KBio3_001206', '7-Methoxy-2H-chromen-2-one #', 'HMS2271N13', 'HY-N1366', 'BDBM50303499', 'CCG-38669', 'NSC404559', 'STK374268', 'ZB1865', '7-Methoxycoumarin, analytical standard', 'AKOS000277129', 'SDCCGMLS-0066524.P001', 'NCGC00095528-01', 'NCGC00095528-02', 'NCGC00095528-03', 'NCGC00095528-05', 'NCGC00179069-01', 'NCGC00179069-02', '7-Methoxy-2H-1-benzopyran-2-one, 9CI', 'AC-34354', 'AS-58718', 'SY048641', 'CS-0016775', 'M1723', 'NS00022307', 'S5163', 'C09268', 'EN300-399800', 'M-3330', '7-Methoxycoumarin 100 microg/mL in Acetonitrile', 'A824863', 'A829418', 'A870805', 'SR-01000712094', '7-METHOXYCOUMARIN (CONSTITUENT OF CHAMOMILE)', 'Herniarin, primary pharmaceutical reference standard', 'Q3408685', 'SR-01000712094-2', 'BRD-K81209159-001-02-9', 'Z53852417', '7-METHOXYCOUMARIN (CONSTITUENT OF CHAMOMILE) [DSC]', '7-Methoxycoumarin, suitable for fluorescence, >=98.0% (TLC)', 'FT-0621446', '7-Methoxycoumarin; Methyl umbelliferyl ether', '7-Methoxycoumarin', 'Herniarin', '531-59-9']	176.047344	1.81066	positive	mcebio	pluskal_mce_1D1_P12_id
RWXIFXNRCLMQCD-CZIWJLDFSA-N	RWXIFXNRCLMQCD	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	20(R)-ginsenoside Rg3	['20(R)-ginsenoside Rg3', '(20R)-Ginsenoside Rg3', '38243-03-7', '(20R)Ginsenoside Rg3', 'R-GINSENOSIDE RG3', '20(R)-Propanaxadiol', 'CHEMBL1095008', 'CHEBI:67990', 'MFCD11045225', 'ginsenoside-RE3', '20(R)-propanaxidiol', '20R-GINSENOSIDE RG3', 'GINSENOSIDE RG3, (R)-', 'DTXSID40959184', 'GINSENOSIDE RG3, (-)-', 'RWXIFXNRCLMQCD-CZIWJLDFSA-N', 'BDBM50317536', 's9021', 'AKOS027251123', 'CCG-270473', '1ST162087', 'Q27136474', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '(3.BETA.,12.BETA.,20R)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-.BETA.-D-GLUCOPYRANOSIDE', '(3beta,12beta,20R)-12,20-Dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.,20R)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-', '(R)Ginsenoside-Rg3', '20(R)-Propanaxadiol; R-ginsenoside Rg3', '20(R)-ginsenoside Rg3', '20(R)-Ginsenoside Rg3', '38243-03-7']	784.497292	2.149000000000002	both	mcebio	pluskal_mce_1D1_P12_id
FXFYOPQLGGEACP-UHFFFAOYSA-N	FXFYOPQLGGEACP	Cc1cc2c(cc1)oc(=O)cc2	Cc1cc2c(cc1)oc(=O)cc2	6-Methylcoumarin	['6-Methylcoumarin', '92-48-8', '6-Methyl-2H-chromen-2-one', 'Toncarine', '6-Methyl coumarin', '6-Methylbenzopyrone', '6-methylchromen-2-one', 'METHYL COUMARIN', 'Coumarin, 6-methyl-', '6-Methylcoumarinic anhydride', '6-Methyl-1,2-benzopyrone', '6-Methylcumarin', 'Cocodescol', 'Pralina', 'Toncair', '6-MC', '2H-1-Benzopyran-2-one, 6-methyl-', '6-Methyl-2H-1-benzopyran-2-one', 'NCI-C55812', '6-Methyl-cis-O-coumarinic lactone', 'FEMA No. 2699', '5-Methyl-2-hydroxyphenylpropenoic acid lactone', 'NSC 5870', '6-methyl-coumarin', 'CHEBI:563586', '6-methyl-chromen-2-one', 'EHP8W0L01A', '6-Methyl-1, 2-benzopyrone', 'DTXSID9025588', 'NSC5870', 'NSC-5870', 'MFCD00006875', 'DTXCID105588', 'CAS-92-48-8', 'CCRIS 3593', 'HSDB 4360', 'EINECS 202-158-8', 'UNII-EHP8W0L01A', 'BRN 0004222', 'AI3-02442', '6-Methylcoumarin;', '3AV', 'Epitope ID:140130', 'METHYLCOUMARIN, 6-', '6-Methylcoumarin, >=99%', '5-17-10-00168 (Beilstein Handbook Reference)', 'MLS002303008', 'SCHEMBL194842', 'WLN: T66 BOVJ H1', 'METHYL COUMARIN [HSDB]', 'CHEMBL443436', '6-METHYLCOUMARIN [FCC]', '6-METHYLCOUMARIN [FHFI]', '6-Methyl-2H-chromen-2-one #', '6-METHYL COUMARIN [INCI]', 'HMS1668G09', 'HMS3039J14', 'HY-N1406', 'Tox21_201810', 'Tox21_303180', 'AC7838', 's4802', '6-Methylcoumarin, analytical standard', 'AKOS015899609', 'CCG-266280', '6-Methylcoumarin, >=99%, FCC, FG', 'NCGC00091636-01', 'NCGC00091636-02', 'NCGC00091636-03', 'NCGC00257165-01', 'NCGC00259359-01', 'AC-18483', 'AS-12437', 'SMR001307316', 'SY012943', 'AM20050501', 'CS-0016827', 'FT-0621231', 'M0189', 'NS00001395', '6-Methylcoumarin 100 microg/mL in Acetonitrile', 'Q245490', 'W-100287', 'F0001-2225', 'ACT05553', 'DB-002615', '6-Methylcoumarin', '6-Methylcoumarin', '92-48-8']	160.052429	2.518180000000001	positive	mcebio	pluskal_mce_1D1_P12_id
ZZIALNLLNHEQPJ-UHFFFAOYSA-N	ZZIALNLLNHEQPJ	O=c1oc2c(ccc(O)c2)c2c1c1c(cc(O)cc1)o2	O=c1oc2c(ccc(O)c2)c2c1c1c(cc(O)cc1)o2	COUMESTROL	['COUMESTROL', '479-13-0', 'Cumoestrol', 'Cumoesterol', 'Cumostrol', '3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one', '3,9-Dihydroxycoumestan', '7,12-Dihydroxycoumestan', 'NSC 22842', 'CCRIS 7311', 'Cumestrol', 'EINECS 207-525-6', 'UNII-V7NW98OB34', 'BRN 0266702', 'CHEBI:3908', 'V7NW98OB34', '3,9-dihydroxy-6H-benzofuro[3,2-c]chromen-6-one', 'DTXSID6022399', 'NSC22842', '6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-', 'NSC-22842', '3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one', 'CHEMBL30707', '3,9-Dihydroxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one', 'MLS000738006', 'DTXCID102399', '3,9-dihydroxybenzofuro[3,2-c]chromen-6-one', '5-19-06-00405 (Beilstein Handbook Reference)', 'MFCD00016885', '6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-', '3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, delta-lactone', 'Coumesterol', 'SMR000059001', '3,9-dihydroxy-6H-(1)benzofuro(3,2-c)chromen-6-one', 'Coumestrol?', 'Coumestrol (COU)', 'COUMESTROL [MI]', 'NCIMech_000078', 'Oprea1_222511', 'SCHEMBL22012', 'MLS000069446', 'BIDD:ER0114', 'BDBM23451', 'GTPL12437', 'HMS2235B05', 'HMS3374A07', '6H-Benzofuro[3, 3,9-dihydroxy-', 'Coumestrol, >=95.0% (HPLC)', 'HY-N2335', 'Tox21_200032', 'CCG-35536', 'CCG-36200', 'LMPK12090018', 'AKOS028111776', 'CS-6343', 'SMP2_000163', 'NCGC00018124-01', 'NCGC00018124-02', 'NCGC00018124-03', 'NCGC00018124-04', 'NCGC00018124-05', 'NCGC00018124-06', 'NCGC00023462-03', 'NCGC00023462-04', 'NCGC00257586-01', 'AS-81377', 'CAS-479-13-0', 'NCI60_001863', '1ST159856', 'DB-051484', 'NS00004410', 'D85092', 'S00280', 'US8552057, 3', '3,9-dihydroxy-[1]benzoxolo[3,2-c]chromen-6-one', 'A827386', 'Q908865', 'A1-00298', 'BRD-K97509413-001-01-8', '3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one #', '6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihdyroxy-', 'Coumestrol, BioReagent, suitable for fluorescence, >=97.5% (HPLC)', '3-Benzofurancarboxylic acid,4-dihydroxyphenyl)-6-hydroxy-, .delta.-lactone', '3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, .delta.-lactone', 'CoumestrolCumoesterol; Cumostrol; 3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one', '5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one', 'FT-0603177', 'COUMESTROL', 'Coumestrol', '479-13-0']	268.037173	1.79341	both	mcebio	pluskal_mce_1D1_P13_id
BSXAHDOWMOSVAP-UHFFFAOYSA-N	BSXAHDOWMOSVAP	COCCCOc1c(C)c(CSc2nc3ccccc3[nH]2)ncc1	COCCCOc1c(C)c(CSc2nc3ccccc3[nH]2)ncc1	117977-21-6	['117977-21-6', 'Rabeprazole thioether', 'Rabeprazole Sulfide', '2-[[[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1H-benzimidazole', 'rabeprazole-thioether', '2-[[[4-(3-Methoxy Propoxy)-3-methyl pyridine-2-yl ]methyl ] thio]-1H-benzimidazole', 'Rabeprazole impurity E', '2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole', 'Rabeprazole-d3Sulfide', '2-[[4-(3-methoxypropoxy)-3-methylpyridine-2-yl]methylthio]-1h-benzimidazole', 'MFCD08063845', '304S7E320P', '2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl]methyl]thio]benzimidazole', '2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]thio]-1H-Benzimidazole', '2-{[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl]methylthio}-1H-benzimidazole', '1H-Benzimidazole, 2-(((4-(3-methoxypropoxy)-3-methyl-2-pyridinyl)methyl)thio)-', '1185084-49-4', '2-{[4(3-Methoxypropoxy)-3-methyl pyridine-2-yl]methylthio}-1H-benzimidazole', '2-(((4-(3-METHOXYPROPOXY)-3-METHYL-2-PYRIDINYL)METHYL)THIO)-1H-BENZIMIDAZOLE', '2-[{4-(3-methoxypropoxy)-3-methylpyridin-2-yl}methylthio]-1H-benzimidazole', 'UNII-304S7E320P', '2-(((4-(3-METHOXYPROPOXY)-3-METHYLPYRIDIN-2-YL)METHYL)SULFANYL)-1H-BENZIMIDAZOLE', '2-((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methylthio)-1H-benzo[d]imidazole', '2-({[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfanyl)-1H-benzimidazole', '2-[{4-(3-methoxypropoxy)-3-methylpyridine-2-yl}methylthio]-1H-benzimidazole', '2-{[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methylthio}-1H-benzimidazole', 'Rabeprazole impurity E [USP-MC]', '2-[[[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl]methyl]thio]-1H-benzimidazole', '2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfanyl]-1H-benzimidazole', '2-[[[4-(3-Methoxy Propoxy)-3-methyl pyridine-2-yl]methyl ] thio]-1H-benzimidazole', 'CHEMBL51538', 'SCHEMBL1306777', 'C18H21N3O2S', 'DTXSID20433250', 'BSXAHDOWMOSVAP-UHFFFAOYSA-N', 'BCP12237', '2-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl]methylthio]benzimidazole', '2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfanyl]-1H-benzimidazole', '2-{[4-(3-Methoxypropoxy)-3-methyl pyridine-2-yl]methylthio}-1H-benzimidazole', 'AKOS015852518', 'CS-W003467', 'HY-W003467', 'AC-22626', 'AC-22627', 'DS-14347', 'RABEPRAZOLE SULFIDE [USP IMPURITY]', 'SY030473', 'NS00116470', 'R0098', 'S5885', 'A803859', 'RABEPRAZOLE SODIUM IMPURITY B [EP IMPURITY]', 'W-200910', 'Q27255911', '2-((4(3-methoxypropoxy)-3-methylpyridine-2-yl)methylthio)-1h-benzimidazole', '2-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl] methylthio]benzimidazole', '2-{4-(3-methoxypropoxy)-3-methylpyridine-2-yl}methylthio-1H-benzimidazole', '2-[[[3-methyl-4-(3-methoxypropoxy)-2-pyridinyl]methyl]thio]-1h-benzimidazol', '2-[[[4-(3-Methoxy propoxy)-3-methyl pyridine-2-yl]methyl] thio] -1H-benzimidazole', '2-[[[4-(3-Methoxy Propoxy)-3-Methyl Pyridine-2-Yl]Methyl] Thio]-1H-Benzimidazole', '2-[[[4-(3-methoxy-propoxy)-3-methyl-2-pyridinyl]methyl]thio]-1H-benzimidazole', '2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-methyl thio]-1h-benzimidazole', '2-[{4-(3-methoxypropoxy)-3-methylpyridine-2-yl}-methylthio]-1H-benzimidazole', '2-[{4-(3-methoxypropoxy)-3-methylpyridine-2-yl}methylthio]-1H benzimidazole', '2-{[4-(3-METHOXYPROPOXY)-3-METHYLPYRIDINE-2-YL]-METHYTHIO}-1H-BENZIMIDAZOLE', '2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfanyl]-1H-benzimidazole;2-[[[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1H-benzimidazole', 'FT-0642883', 'Rabeprazole Sulfide-[d3]', 'Desmethylrabeprazole thioether', '2-{[4(3-Methoxypropoxy)-3-methyl pyridine-2-yl]methylthio}-1Hbenzimidazole', '2-{[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl]methylthio}-1H -benzimidazole', '2-{[4-(3-methoxypropoxy)-3-methylpyridine-2-yl]methylthio}1h-benzo[d]imidazole', '117977-21-6', 'Rabeprazole Sulfide', '117977-21-6']	343.135448	2.865660000000001	positive	mcebio	pluskal_mce_1D1_P13_id
XRDVXQQZLHVEQZ-UHFFFAOYSA-N	XRDVXQQZLHVEQZ	O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cn2ccnc2cc1	O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cn2ccnc2cc1	GNE-617	['GNE-617', '1362154-70-8', 'GNE 617', 'N-{4-[(3,5-Difluorophenyl)sulfonyl]benzyl}imidazo[1,2-A]pyridine-6-Carboxamide', 'CHEMBL2420629', 'N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide', 'N-(4-((3,5-difluorophenyl)sulfonyl)benzyl)imidazo[1,2-a]pyridine-6-carboxamide', 'GNE617', 'SCHEMBL12468183', 'GNE617;GNE 617', '4o28', 'BCP20092', 'EX-A2304', 'BDBM50438936', 'NSC779407', 's6629', 'AKOS030526453', 'CS-1695', 'NSC-779407', 'NCGC00378624-01', 'AC-35459', 'BS-15263', 'HY-15766', 'C72455', 'A911828', 'Q27452357', 'N-[[4-[(3,5-Difluorophenyl)sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide', 'N-{[4-(3,5-difluorobenzenesulfonyl)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide', 'N-[4-[(3,5-Difluorophenyl)sulfonyl]benzyl]imidazo[1,2-a]pyridine-6-carboxamide', 'GNE-617', 'GNE-617', '1362154-70-8']	427.080219	2.835650000000001	both	mcebio	pluskal_mce_1D1_P13_id
WEVYNIUIFUYDGI-UHFFFAOYSA-N	WEVYNIUIFUYDGI	NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1	NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1	GNF-2	['GNF-2', '778270-11-4', '3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide', 'GNF 2', 'GNF2', '6D7Q9Z2W7T', 'CHEMBL483847', '3-(6-{[4-(Trifluoromethoxy)phenyl]amino}pyrimidin-4-Yl)benzamide', 'MFCD09265253', '3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide', 'Benzamide, 3-(6-((4-(trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)-', 'SMR000463555', '3-[6-[[4-(Trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]benzamide', 'UNII-6D7Q9Z2W7T', '3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide', 'Bcr-abl', '3k5v', 'Bcr-abl inhibitor GNF-2', 'MLS000911539', 'MLS003105943', 'MLS006010254', 'SCHEMBL925002', 'GNF-2?', 'GTPL5935', 'CHEBI:91337', 'DTXSID40228443', 'EX-A100', 'HMS2043N17', 'HMS2220E13', 'HMS3229A19', 'HMS3265C23', 'HMS3265C24', 'HMS3265D23', 'HMS3265D24', 'HMS3333I20', 'HMS3651P06', 'BCP06315', 'BDBM50325999', 's2899', 'AKOS024458139', 'CCG-206737', 'SB19395', 'GNF-2, >=98% (HPLC), solid', 'NCGC00346808-01', 'NCGC00346808-12', 'AC-32816', 'AS-16705', 'DA-33598', 'HY-11007', 'Bcr-abl Inhibitor - CAS 778270-11-4', 'SW219739-1', 'A865149', 'Q27074949', '[3-(6)-(4-Trifluoromethoxy-phenylamino)-pyrimidin-4-yl]-benzamide]', '3-[6-(4-trifluoromethoxy-phenylamino)-pyrimidin-4-yl]-benzamide', '3-[6-(4-trifluoromethoxyphenyl-amino)-pyrimidin-4-yl]-benzamide', 'STJ', 'FT-0701979', 'GNF-2', 'GNF-2', '778270-11-4']	374.09906	2.2263400000000004	both	mcebio	pluskal_mce_1D1_P13_id
MRXBCEQZNKUUIP-DEOSSOPVSA-N	MRXBCEQZNKUUIP	NC1=NC(c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2	NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2	1227163-84-9	['1227163-84-9', 'AZD3839', 'AZD3839 free base', 'AZD-3839', '(S)-1-(2-(difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine', 'AZD3839 (free base)', '(1S)-1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine', 'CHEMBL2177913', 'I8ID590133', '(3S)-3-[2-(difluoromethyl)pyridin-4-yl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine', '1H-Isoindol-3-amine, 1-(2-(difluoromethyl)-4-pyridinyl)-4-fluoro-1-(3-(5-pyrimidinyl)phenyl)-, (1S)-', 'AZD 3839', '(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-[3-(pyrimidin-5-yl)phenyl]-1H-isoindol-3-amine', 'SCHEMBL1358337', 'UNII-I8ID590133', 'AZD 3839 [WHO-DD]', 'C24H16F3N5', 'HMS3886L17', 'BCP23892', 'EX-A2576', 'BDBM50398264', 's7731', 'AKOS032945038', 'CCG-269020', 'CS-5933', 'DB12368', 'AZD-3839; AZD 3839', 'NCGC00481568-01', 'AC-36154', 'BS-15015', 'HY-13438', 'NS00072906', 'F85452', 'Q27280573', 'AZD-3839 free base;AZD 3839 free base', '1227163-84-9', 'AZD3839 (free base)', '1227163-84-9']	431.13578	3.9725300000000026	positive	mcebio	pluskal_mce_1D1_P13_id
MDSQOJYHHZBZKA-GBXCKJPGSA-N	MDSQOJYHHZBZKA	CCOC(=O)C(N)Cc1ccc(-c2cc(OC(c3c(-n4ccc(C)n4)cc(Cl)cc3)C(F)(F)F)nc(N)n2)cc1	CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3c(-n4ccc(C)n4)cc(Cl)cc3)C(F)(F)F)nc(N)n2)cc1	TELOTRISTAT ETHYL	['TELOTRISTAT ETHYL', '1033805-22-9', 'LX1606', 'LX 1606', 'LX-1606', 'Xermelo', 'LX 1032', 'Telotristat ethyl [USAN]', '(S)-Ethyl 2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate', 'LX-1032', 'UNII-8G388563M7', 'LX1032', '8G388563M7', 'ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate', 'ethyl (S)-2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate', 'Telotristat ethyl (USAN)', 'LX-1606 Hippurate', 'Telotristat Etiprate (LX 1606 Hippurate)', 'ETHYL 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINATE', 'L-PHENYLALANINE, 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)-4-PRYRIMIDINYL)-, ETHYL ESTER', 'telotristat-ethyl', 'Xermelo (TN)', 'SCHEMBL610588', 'TELOTRISTAT ETHYL [MI]', 'GTPL9490', 'CHEMBL2105695', 'EX-A322', 'BDBM445704', 'DTXSID001102271', 'TELOTRISTAT ETHYL [WHO-DD]', 'AMY38688', 'HY-13055A', 'LX1606LX1606', 'MFCD18251583', 'AKOS030230308', 'BCP9000866', 'DB12095', 'US10683309, Example LX1606', 'NCGC00390241-01', 'NCGC00390241-07', 'AS-35061', 'NS00072568', 'D09974', 'EN300-20602840', 'J-524318', 'Q27270371', 'ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate', '1137608-69-5', 'Telotristat etiprate', 'LX1606 Hippurate', 'Telotristat ethyl hippurate', 'LX1032 hippurate', 'Telotristat etiprate [USAN]', 'LX 1606 Hippurate', 'LX1606 (Hippurate)', '1137608-69-5 (etiprate)', '3T25U84H4U', 'Telotristat etiprate (USAN)', '(S)-ethyl 2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate 2-benzamidoacetate .', '4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-L-phenylalanine ethyl ester N-benzoylglycine salt', 'UNII-3T25U84H4U', 'LX 1032 HIPPURATE', 'LX-1032 HIPPURATE', 'CHEMBL3348963', 'TELOTRISTAT ETIPRATE [MI]', 'AMY38702', 'EX-A1619', 's2173', 'TELOTRISTAT ETIPRATE [WHO-DD]', 'AKOS027250730', 'CCG-270440', 'CS-0429', 'NCGC00346476-01', '(S)-Ethyl 2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate Hippurate', '4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidi', 'AC-30898', 'HY-13055', 'MS-31329', 'TELOTRISTAT ETIPRATE [ORANGE BOOK]', 'SW219281-1', 'D09975', 'Q27257995', '2-benzamidoacetic acid, ((S)-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)-1-ethoxy-1-oxopropan-2-yl)amide salt', '2-benzamidoacetic acid;ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate', 'ETHYL 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINATE N-BENZOYLGLYCINATE (1:1)', 'TELOTRISTAT ETHYL', 'Telotristat etiprate', '1137608-69-5']	574.170701	3.4114400000000007	positive	mcebio	pluskal_mce_1D1_P13_id
BBVNTTZIOTWDSV-UHFFFAOYSA-N	BBVNTTZIOTWDSV	Cc1cc(C)c(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)nc1	Cc1cc(C)c(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)nc1	1373615-35-0	"['1373615-35-0', 'PF-5274857', '1-(4-(5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl)piperazin-1-yl)-3-(methylsulfonyl)propan-1-one', 'PF-5274857 freebase', '1-[4-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]piperazin-1-yl]-3-methylsulfonylpropan-1-one', ""1-(4-(5'-chloro-3,5-dimethyl-[2,4'-bipyridin]-2'-yl)piperazin-1-yl)-3-(methylsulfonyl)propan-1-one"", 'BBVNTTZIOTWDSV-UHFFFAOYSA-N', ""1-(4-(5'-chloro-3,5-dimethyl-2,4'-bipyridin-2'-yl)piperazin-1-yl)-3-(methylsulfonyl)propan-1-one"", ""1-[4-(5'-chloro-3,5-dimethyl-2,4'-bipyridin-2'-yl)piperazin-1-yl]-3-(methylsulfonyl)propan-1-one"", 'CS-1206', 'MLS006011067', 'SCHEMBL2715391', 'CHEMBL3186656', 'DTXSID70719132', 'BDBM162989', 'HMS3656N06', 'BCP32887', 'EX-A3007', 's2777', 'AKOS025149424', 'CCG-269089', 'SB19499', 'NCGC00346696-01', 'NCGC00346696-06', 'AC-32569', 'AS-56179', 'HY-13459', 'SMR004702858', 'PF 5274857', 'SW219321-1', 'PF-5274857?', 'US9056865, A-116', 'J-503198', 'PF 5274857; PF5274857', ""1-(4-{5'-CHLORO-3,5-DIMETHYL-[2,4'-BIPYRIDIN]-2'-YL}PIPERAZIN-1-YL)-3-METHANESULFONYLPROPAN-1-ONE"", ""1-[4-(5'-Chloro-3,5-dimethyl[2,4'-bipyridin]-2'-yl)piperazin-1-yl]-3-(methanesulfonyl)propan-1-one"", 'PF5274857', 'PF5274857PF-5274857', '1373615-35-0', 'PF-5274857', '1373615-35-0']"	436.133589	1.62709	both	mcebio	pluskal_mce_1D1_P13_id
VXQCCZHCFBHTTD-OAHLLOKOSA-N	VXQCCZHCFBHTTD	O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1	O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1	(R)-ADX-47273	['(R)-ADX-47273', '851881-59-9', '(4-fluorophenyl)-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone', 'SCHEMBL192098', 'EX-A3459', 'HY-13058B', '(R)-ADX 47273', 'AKOS040740640', 'AC-36396', 'BA166488', 'MS-25930', 'CS-0047681', 'EN300-22861097', '(3R)-1-(4-fluorobenzoyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine', '(R)-ADX-47273', '(R)-ADX-47273', '851881-59-9']	369.128883	3.545160000000002	positive	mcebio	pluskal_mce_1D1_P13_id
RSHUJZXWKLIBRE-UHFFFAOYSA-N	RSHUJZXWKLIBRE	O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1	O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1	1043854-13-2	['1043854-13-2', '4-(((4-(4-(2-Chlorophenyl)piperazin-1-yl)-6-phenylpyrimidin-2-yl)thio)methyl)benzoic acid', 'J-14', 'J14', '4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid', '4-[({4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl}sulfanyl)methyl]benzoic acid', 'C28H25ClN4O2S', 'MFCD19814303', 'AKOS037648512', 'BS-14347', 'J14?', 'HY-135008', 'CS-0109037', 'D80935', '1043854-13-2', 'J14', '1043854-13-2']	516.138675	4.755430000000004	both	mcebio	pluskal_mce_1D1_P13_id
OJFKUJDRGJSAQB-UHFFFAOYSA-N	OJFKUJDRGJSAQB	N#Cc1c2sc(NC(=O)C3CC3)nc2ccc1Oc1cc(NC(=O)Cc2cc(C(F)(F)F)ccc2)c(F)cc1	N#Cc1c2sc(NC(=O)C3CC3)nc2ccc1Oc1cc(NC(=O)Cc2cc(C(F)(F)F)ccc2)c(F)cc1	TAK-632	['TAK-632', '1228591-30-7', 'TAK632', 'N-(7-cyano-6-(4-fluoro-3-(2-(3-(trifluoromethyl)phenyl)acetamido)phenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamide', 'N-[7-CYANO-6-(4-FLUORO-3-{2-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDO}PHENOXY)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE', 'N-{7-Cyano-6-[4-Fluoro-3-({[3-(Trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-Benzothiazol-2-Yl}cyclopropanecarboxamide', 'TAK 632', 'Benzeneacetamide, N-[5-[[7-cyano-2-[(cyclopropylcarbonyl)amino]-6-benzothiazolyl]oxy]-2-fluorophenyl]-3-(trifluoromethyl)-', 'N-[7-cyano-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide', '4ksp', '1SU', 'N-[7-Cyano-6-[4-fluoro-3-[[[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide', 'SCHEMBL823682', 'CHEMBL3125890', 'BDBM99471', 'GTPL10387', 'EX-A242', 'CHEBI:167673', 'HMS3653M08', 'HMS3673M07', 'BCP08426', 'TAK 632; TAK 632', 'MFCD26960965', 'NSC778809', 's7291', 'AKOS025405225', 'CCG-270021', 'CS-1697', 'NSC-778809', 'compound 8B [PMID: 23906342]', 'NCGC00371156-09', 'AS-16332', 'DA-47029', 'HY-15767', 'SW219895-1', 'US8497274, 32', 'A890929', 'J-690078', 'Q27452417', 'N-[5-[[7-cyano-2-[(cyclopropylcarbonyl)amino]-6-benzothiazolyl]oxy]-2-fluorophenyl]-3-(trifluoromethyl)-benzeneacetamide', 'N-[5-[[7-Cyano-2-[(cyclopropylcarbonyl)amino]-6-benzothiazolyl]oxy]-2-fluorophenyl]-3-(trifluoromethyl)-benzeneacetamide;', 'FT-0700129', 'TAK-632', 'TAK-632', '1228591-30-7']	554.103574	4.369290000000003	both	mcebio	pluskal_mce_1D1_P13_id
YNPNZTXNASCQKK-UHFFFAOYSA-N	YNPNZTXNASCQKK	c1ccc2c(c1)ccc1ccccc12	c1ccc2c(c1)ccc1ccccc12	PHENANTHRENE	['PHENANTHRENE', '85-01-8', 'Phenanthren', 'Phenanthracene', 'Phenanthrin', 'Ravatite', 'Phenantrin', 'Phenanthrene, pure', 'CCRIS 1233', 'HSDB 2166', 'EINECS 201-581-5', 'UNII-448J8E5BST', 'NSC 26256', 'NSC-26256', 'Phenanthrene-13C2', '448J8E5BST', 'DTXSID6024254', 'CHEBI:28851', 'AI3-00790', '(3)HELICENE', 'CHEMBL46730', 'DTXCID904254', 'NSC26256', 'MFCD00001168', 'Phenanthrene 10 microg/mL in Cyclohexane', 'Phenanthrene 200 microg/mL in Isooctane', 'Phenanthrene 10 microg/mL in Acetonitrile', 'Phenanthrene 100 microg/mL in Acetonitrile', 'PHENANTHRENE (IARC)', 'PHENANTHRENE [IARC]', 'Phenanthren [German]', 'CAS-85-01-8', 'PEY', '9-Phenanthrene', 'phenanthrene-ring', 'Phenanthrene, 98%', 'Coal tar pitch volatiles: phenanthrene', 'Phenanthrene Zone Refined', 'PHENANTHRENE [MI]', '9,10-Dehydrophenanthrene', 'bmse000560', 'PHENANTHRENE [HSDB]', 'MLS002454437', 'WLN: L B666J', 'HMS2268O22', 'HY-B1727', 'Tox21_201638', 'Tox21_300573', 'BDBM50159266', 'AKOS008967330', 'Phenanthrene (purified by sublimation)', 'Phenanthrene, zone-refined, >=99.5%', 'NCGC00091177-01', 'NCGC00091177-02', 'NCGC00091177-03', 'NCGC00091177-04', 'NCGC00254398-01', 'NCGC00259187-01', 'Phenanthrene, sublimed grade, >=99.5%', 'AC-11346', 'AS-12847', 'SMR000112025', 'CS-0013733', 'FT-0631391', 'FT-0633623', 'FT-0673667', 'FT-0673668', 'NS00009484', 'P0079', 'P0331', 'P1310', 'P2877', 'EN300-18073', 'Phenanthrene Zone Refined (number of passes:30)', 'A841054', 'Q422037', '5-Amino-6-chloro-3-pyridinecarboxylicacidmethylester', 'W-104097', 'Z57139327', 'Phenanthrene, certified reference material, TraceCERT(R)', 'Phenanthrene, purum, for fluorescence, >=97.0% (HPLC)', 'Phenanthrene, analytical standard, for environmental analysis', 'InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10', 'STL453632', 'DB-043112', 'PHENANTHRENE', 'Phenanthrene', '85-01-8']	178.07825	3.136160000000001	missing	mcebio	pluskal_mce_1D1_P14_id
NWWZPOKUUAIXIW-DHZHZOJOSA-N	NWWZPOKUUAIXIW	CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]	CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-]	Thiamethoxam	['Thiamethoxam', '153719-23-4', 'Thiamethoxam [ISO]', 'Actara', '(E)-thiamethoxam', 'Cruiser', 'Diacloden', 'n-(3-((2-chlorothiazol-5-yl)methyl)-5-methyl-1,3,5-oxadiazinan-4-ylidene)nitramide', '3-((2-Chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine', '747IC8B487', 'Actara 2GR', 'Actara 25WG', '(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine', '4H-1,3,5-Oxadiazin-4-imine, 3-((2-chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-', 'Adage 5FS', '4H-1,3,5-Oxadiazin-4-imine, 3-[(2-chloro-5-thiazolyl)methyl]tetrahydro-5-methyl-N-nitro-', 'CGA 293343', 'CCRIS 9026', 'UNII-747IC8B487', 'HSDB 7938', '3-(2-Chloro-5-thiazolylmethyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine', 'Thiamethoxam 10 microg/mL in Acetonitrile', 'Thiamethoxam 100 microg/mL in Acetonitrile', 'THIAMETHOXAM [MI]', 'EC 428-650-4', 'SCHEMBL22916', 'CHEBI:39186', '(E)-N-(3-((2-chlorothiazol-5-yl)methyl)-5-methyl-1,3,5-oxadiazinan-4-ylidene)nitramide', '3-(2-Chloro-thiazol-5-ylmethyl)-5-methyl(1,3,5)oxadiazinan-4-ylidene-N-nitroamine', 'HY-B0833', 'AKOS015963217', 'AKOS040742726', 'AC-8802', '4H-1,3,5-Oxadiazin-4-imine, 3-(2-chloro-5-thiazolyl)methyltetrahydro-5-methyl-N-nitro-', 'AS-14085', 'CS-0012847', 'C18513', 'Thiamethoxam, PESTANAL(R), analytical standard', 'A809460', 'Q1040678', '(EZ)-3-(2-CHLORO-1,3-THIAZOL-5-YLMETHYL)-5-METHYL-1,3,5-OXADIAZINAN-4-YLIDENE(NITRO)AMINE', 'MFCD03792862', 'Thiamethoxam', 'Thiamethoxam', '153719-23-4']	291.019288	0.9684899999999996	positive	mcebio	pluskal_mce_1D1_P14_id
HSMNQINEKMPTIC-UHFFFAOYSA-N	HSMNQINEKMPTIC	Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)O)cc1	4-Aminohippuric acid	['4-Aminohippuric acid', 'aminohippuric acid', '61-78-9', 'P-AMINOHIPPURIC ACID', 'N-(4-Aminobenzoyl)glycine', 'para-Aminohippuric acid', 'Glycine, N-(4-aminobenzoyl)-', 'Paha', 'Nefrotest', '2-(4-aminobenzamido)acetic acid', 'N-(p-Aminobenzoyl)glycine', 'Aminohippurate', 'para-Aminohippurate', 'PAH (amino acid)', 'Aminohippurate sodium', 'p-Aminohippurate', '4-Amino hippuric acid', 'N-(para-aminobenzoyl)glycine', 'Hippuric acid, p-amino-', 'N-(p-Aminobenzoyl)aminoacetic acid', '2-[(4-aminobenzoyl)amino]acetic acid', 'PAH', 'paraaminohippuric acid', '4-Aminohippurate', 'MFCD00007890', 'NSC 13064', '2-[(4-aminophenyl)formamido]acetic acid', 'Aminohippuric acid, p-', 'NSC-13064', 'Aminohippuric acid [USP]', 'Y79XT83BJ9', 'DTXSID7022590', 'CHEBI:104011', 'CAS-61-78-9', 'NCGC00016279-01', 'Aminohippuric acid (USP)', '94-16-6', 'DTXCID902590', 'N-(p-Aminobenzoyl)aminoacetate', 'HSDB 2139', 'SR-05000002048', 'EINECS 200-518-9', 'UNII-Y79XT83BJ9', 'AI3-52275', '4-Aminohippuricacid', 'N-[(4-aminophenyl)carbonyl]glycine', '4-aminohippuric-acid', 'Spectrum_001310', '(p-Aminobenzoyl)glycine', '(4-aminobenzoyl)glycine', 'Prestwick0_000895', 'Prestwick1_000895', 'Prestwick2_000895', 'Prestwick3_000895', 'Spectrum2_001515', 'Spectrum3_000952', 'Spectrum4_001065', 'Spectrum5_001100', 'CHEMBL463', 'Oprea1_490712', 'BSPBio_000710', 'KBioGR_001390', 'KBioSS_001790', 'MLS002154055', 'DivK1c_000694', 'SCHEMBL196513', 'SPECTRUM1503069', 'SPBio_001589', 'SPBio_002919', 'N-(4-Aminobenzoyl-d4)glycine', 'BPBio1_000782', 'GTPL4810', 'p-Aminohippuric acid, >=99%', 'HMS502C16', 'KBio1_000694', 'KBio2_001790', 'KBio2_004358', 'KBio2_006926', 'KBio3_002044', 'AMINOHIPPURIC ACID [HSDB]', 'NSC7550', 'HSMNQINEKMPTIC-UHFFFAOYSA-N', 'NINDS_000694', 'P-AMINOHIPPURIC ACID [MI]', 'HMS1570D12', 'HMS1922C07', 'HMS2092H18', 'HMS2097D12', 'HMS2233A21', 'HMS3373E19', 'HMS3651L04', 'HMS3714D12', 'Pharmakon1600-01503069', 'AMINOHIPPURIC ACID [MART.]', 'AMINOHIPPURIC ACID [USP-RS]', 'AMINOHIPPURIC ACID [WHO-DD]', 'BCP04299', 'HY-B1306', 'NSC-7550', 'NSC13064', '4-AMINOHIPPURIC ACID BIOTECH', 'Tox21_110345', 'CCG-39181', 'NSC758232', 's2883', '[(4-Aminobenzoyl)amino]acetic acid #', 'AKOS000120722', 'Tox21_110345_1', 'CS-4816', 'DB00345', 'NSC-758232', 'IDI1_000694', 'p-Aminohippuric acid, >=98.0% (T)', 'NCGC00016279-02', 'NCGC00016279-03', 'NCGC00016279-05', 'NCGC00094993-01', 'NCGC00094993-02', 'AC-29237', 'AMINOHIPPURIC ACID [USP MONOGRAPH]', 'SMR001233372', 'SY048511', 'SBI-0051760.P002', 'A0313', 'AB00052309', 'FT-0617576', 'FT-0622289', 'NS00014737', 'SW197249-3', 'EN300-20920', '7E-944', 'D06890', 'D88242', 'AB00052309_08', 'A833420', 'A936052', 'Q291271', 'SR-05000002048-1', 'SR-05000002048-3', 'W-203306', 'Z104484866', 'Aminohippuric acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13', 'ZWD', '1219805-41-0', 'ALBB-025851', 'BBL027666', 'STK801822', 'DB-053989', 'A16384', 'Aminohippurate (sodium)', 'Sodium p-aminohippurate', 'p-Aminohippurate sodium', 'Sodium 4-aminohippurate', 'Monosodium p-aminohippurate', 'Natrium 4-aminohippurat', 'Aminohippuric acid Sodium salt', 'p-Aminohippuric acid sodium salt', 'Sodium para-Aminohippurate', 'N-(4-Aminobenzoyl)glycine monosodium salt', 'Glycine, N-(4-aminobenzoyl)-, monosodium salt', 'SUO3KVS1O9', 'Aminohippurate sodium [USP]', 'CHEBI:31204', '.rho.-aminohippuric acid sodium salt', 'Sodium 4-aminohippurate hydrate', 'sodium;2-[(4-aminobenzoyl)amino]acetate', 'Aminohippurate sodium (USP)', 'Ammohippurate sodium', 'Sodium p-aminohippurate;p-Aminohippuric acid sodium salt', 'Amino-hippurate-sodium', 'Paraaminohippurate Injection', '4-Aminohippursaeure, natriumsalz', 'EINECS 202-309-8', 'UNII-SUO3KVS1O9', 'Sodium 4-amiropparaty Hyalrate', 'Paraaminohippurate', 'sodium aminohippurate', 'sodium 2-[(4-aminobenzoyl)amino]acetate', 'Paraaminohippurate (TN)', 'HIPPURIC ACID, p-AMINO-, MONOSODIUM SALT', 'AMINOHIPPURATE [VANDF]', '4-Aminohippursaeure natriumsalz', 'SCHEMBL8964780', 'Sodium p-aminophippurate (JAN)', 'CHEMBL1200365', '4-Aminohippuric acid sodium salt', 'Sodium (4-aminobenzamido)acetate', 'Sodium (4-aminobenzoyl)glycinate', 'DTXSID40916717', 'sodium N-(4-aminobenzoyl)glycinate', 'HY-A0080', 'sodium 2-(4-aminobenzamido)acetate', 'AMINOHIPPURATE SODIUM [VANDF]', 'SODIUM P-AMINOHIPPURATE [JAN]', 'AKOS023093308', 'AKOS024306942', 'AMINOHIPPURATE SODIUM [WHO-DD]', 'sodium [(4-aminobenzoyl)amino]acetate', 'CCG-266692', 'CS-4289', '4-Aminohippuricacid,sodiumsaltmonohydrate', 'AMINOHIPPURATE SODIUM [ORANGE BOOK]', 'AMINOHIPPURATE SODIUM [USP IMPURITY]', 'SW219751-1', 'PARA-AMINOHIPPURATE SODIUM [INJECTION]', 'D01421', '.RHO.-AMINOHIPPURIC ACID SODIUM SALT [MI]', 'A844851', 'Q27114208', 'Sodium p-aminohippurate; p-Aminohippuric acid sodium salt', '4-Aminohippuric acid', 'Aminohippurate (sodium)', '94-16-6']	194.069142	-0.3521199999999997	both	mcebio	pluskal_mce_1D1_P14_id
JIVZKJJQOZQXQB-UHFFFAOYSA-N	JIVZKJJQOZQXQB	c1ccc(CC2=NCCN2)cc1	c1ccc(CC2=NCCN2)cc1	tolazoline	['tolazoline', '59-98-3', '2-Benzylimidazoline', '2-Benzyl-4,5-dihydro-1H-imidazole', 'Benzidazol', 'Benzazoline', '2-Benzyl-2-imidazoline', 'Benzolin', 'Imidalin', 'Olitensol', 'Prefaxil', 'Priscoline', 'Vasodilatan', 'Artonil', 'Kasimid', 'Lambril', 'Priscol', 'Vasimid', 'Vasodil', 'Benzylimidazoline', 'Phenylmethylimidazoline', 'Peripherine', 'Tolazolin', 'Divascol', 'Dilatol ASI', '2-Benzyl-4,5-imidazoline', 'Tolazolina', 'Tolazolinum', 'Ciba 3259', '1H-Imidazole, 4,5-dihydro-2-(phenylmethyl)-', '4,5-Dihydro-2-(phenylmethyl)-1H-imidazole', 'Benzolin (vasodilator)', '2-IMIDAZOLINE, 2-BENZYL-', 'NSC 35110', 'Tolazolinum [INN-Latin]', 'Tolazolina [INN-Spanish]', 'UNII-CHH9H12AQ3', 'C10H12N2', 'EINECS 200-448-9', 'CHH9H12AQ3', 'NSC-35110', 'Tolazoline (INN)', 'BRN 0128757', 'CHEBI:28502', 'Benzalolin', 'Imidaline; NSC35110', 'DTXSID3023683', 'Imidaline', '5-23-06-00488 (Beilstein Handbook Reference)', 'MFCD00005182', 'Benzolin (VAN)', 'TOLAZOLINE [INN]', 'Tolazolinum (INN-Latin)', 'Tolazolina (INN-Spanish)', 'Tolazoline [INN:BAN]', 'Benzolin (vasodilator) (VAN)', 'CAS-59-97-2', 'NCGC00016271-01', 'Tolazine [veterinary] (TN)', '2-benzyl-4,5-dihydro-1H-imidazole;hydrochloride', 'Tolazine (veterinary)', 'Spectrum_000731', 'TOLAZOLINE [MI]', '2-(phenylmethyl)-4,5-dihydro-1H-imidazole', 'Prestwick0_000060', 'Prestwick1_000060', 'Prestwick2_000060', 'Prestwick3_000060', 'Spectrum2_001204', 'Spectrum3_000594', 'Spectrum4_000357', 'Spectrum5_001788', 'TOLAZOLINE [VANDF]', 'CHEMBL770', '2-Benzylimidazoline, 99%', 'cid_6048', 'TOLAZOLINE [WHO-DD]', 'SCHEMBL34961', 'BSPBio_000219', 'BSPBio_002068', 'KBioGR_000793', 'KBioSS_001211', 'DivK1c_000328', 'SPBio_000988', 'SPBio_002140', '5-formylfyran-3-ylboronic?acid', 'BPBio1_000241', 'DTXCID103683', 'GTPL7310', 'WLN: T5M CN BUTJ B1R', 'BDBM55436', 'KBio1_000328', 'KBio2_001211', 'KBio2_003779', 'KBio2_006347', 'KBio3_001568', 'C04AB02', 'M02AX02', 'NINDS_000328', 'HY-A0066', 'NSC35110', '2-benzyl-2-imidazoline;hydrochloride', 'FD7203', '2-Benzyl-2-Iminazoline Hydrochloride', 'AKOS000357643', 'CS-3181', 'DB00797', '2-Benzyl-4,5-dihydro-1H-imidazole #', 'IDI1_000328', 'NCGC00016271-02', 'NCGC00016271-03', 'AS-49302', 'SBI-0051536.P003', '1H-Imidazole,5-dihydro-2-(phenylmethyl)-', 'B3806', 'NS00003680', 'C07147', 'D08614', 'EN300-304854', 'AB00053555-12', 'AB00053555_14', 'L000960', 'Q413772', 'BRD-K46211610-003-05-1', 'BRD-K46211610-003-15-0', '2-(phenylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride', 'BBL027502', 'STL362893', 'DB-053506', 'FT-0603251', '59-97-2', 'Tolazoline (hydrochloride)', 'Tolazoline hydrochloride', 'Tolazoline HCl', '2-benzyl-4,5-dihydro-1H-imidazole hydrochloride', '2-Benzyl-2-imidazoline hydrochloride', 'Imidaline hydrochloride', 'Benzazoline hydrochloride', '1H-Imidazole, 4,5-dihydro-2-(phenylmethyl)-, monohydrochloride', '2-Benzyl-2-imidazoline monohydrochloride', '2-Imidazoline, 2-benzyl-, hydrochloride', 'AI3-52042', 'TCMDC-125842', 'NSC-757353', '2-Benzyl-2-imidazoline HCl', 'MLS000559484', 'E669Z6S1JG', 'DTXSID9021718', 'Arterodyl', 'SMR000149600', 'Tolavad', 'Tolpal', '1H-Imidazole, 4,5-dihydro-2-(phenylmethyl)-, hydrochloride (1:1)', 'Priscoline hydrochloride', 'Tolazoline chloride', 'DTXCID001718', 'Imidaline (hydrochloride); NSC35110 (hydrochloride)', 'Benzylimidazoline hydrochloride', 'Tolazoline hydrochloride [JAN]', 'EINECS 200-447-3', 'UNII-E669Z6S1JG', 'SR-01000665661', 'Priscoline (TN)', 'Cloridrato di 2-benzil-4,5-imidazolina [Italian]', 'Prestwick_770', 'Tolazoline hydrochloride [USP:JAN]', 'MFCD00012693', 'Benzidazol hydrochloride', 'Cloridrato di 2-benzil-4,5-imidazolina', '4,5-Dihydro-2-(phenylmethyl)-1H-imidazole monohydrochloride', 'Imidaline (hydrochloride)', 'Opera_ID_1028', 'CHEMBL1689', 'SCHEMBL34869', 'NSC35110 (hydrochloride)', 'Tolazoline Hydrochloride,(S)', 'SPECTRUM1500580', '2-IMIDAZOLINE, 2-BENZYL-, MONOHYDROCHLORIDE', 'CHEBI:9615', '2-(phenylmethyl)-4,5-dihydro-1H-imidazole hydrochloride', 'HY-A0066A', 'HMS1568K21', 'HMS1921E17', 'Pharmakon1600-01500580', 'AMY13632', 'Tolazoline hydrochloride (JAN/USP)', 'Tox21_110339', 'CCG-39122', 'NSC757353', 's4124', 'TOLAZOLINE HYDROCHLORIDE [MI]', 'AKOS015900184', 'AKOS028109640', 'Tox21_110339_1', 'CS-4287', 'KS-5261', 'NC00612', 'NSC 757353', 'TOLAZOLINE HYDROCHLORIDE [MART.]', 'TOLAZOLINE HYDROCHLORIDE [VANDF]', 'NCGC00016271-05', 'NCGC00094795-01', 'NCGC00094795-02', 'TOLAZOLINE HYDROCHLORIDE [USP-RS]', 'TOLAZOLINE HYDROCHLORIDE [WHO-DD]', 'DB-014037', 'FT-0601730', 'SW196909-3', 'T3791', 'TOLAZOLINE HYDROCHLORIDE [GREEN BOOK]', 'TOLAZOLINE HYDROCHLORIDE [ORANGE BOOK]', 'D00997', 'E77029', 'EN300-119526', 'Imidaline hydrochloride;Benzidazol hydrochloride', 'TOLAZOLINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000665661-3', 'Q27276930', 'Z1255415487', '2-Benzyl-2-imidazoline hydrochloride,2-Benzyl-2-imidazoline', 'Tolazoline Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Tolazoline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'tolazoline', 'Tolazoline (hydrochloride)', '59-97-2']	160.100048	1.17609	positive	mcebio	pluskal_mce_1D1_P14_id
NZWOPGCLSHLLPA-UHFFFAOYSA-N	NZWOPGCLSHLLPA	CC(=O)OC(C)C[N+](C)(C)C	CC(=O)OC(C)C[N+](C)(C)C	methacholine	['methacholine', 'Mecholin', 'Acetylmethylcholine', '55-92-5', 'beta-Methylacetylcholine', 'Acetyl-beta-methylcholine', 'Methacholine ion', 'MCH; Mecholin', 'Methacholine cation', 'CHEBI:6804', 'Methacholin', 'Mecholine', '03V657ZD3V', 'Methacholinum', 'Choline, acetyl-beta-methyl-', 'BRN 1769932', 'UNII-03V657ZD3V', '2-(Acetyloxy)-N,N,N-trimethyl-1-propanaminium Chloride', '2-acetyloxypropyl(trimethyl)azanium', '1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-', 'Prestwick0_000759', 'Prestwick1_000759', 'Prestwick2_000759', 'Prestwick3_000759', 'CHEMBL978', 'cid_6114', 'METHACHOLINE [VANDF]', 'Lopac0_000025', 'SCHEMBL69103', 'BSPBio_000778', 'BSPBio_001985', 'METHACHOLINE [WHO-DD]', 'SPBio_002717', 'BPBio1_000856', 'GTPL7438', 'DTXSID2046967', 'BDBM48918', '2-acetyloxypropyl-trimethylazanium', 'AMMONIUM, (2-HYDROXYPROPYL)TRIMETHYL-, ACETATE (ESTER)', 'PDSP1_000136', 'PDSP2_000135', '[2-(acetyloxy)propyl]trimethylazanium', 'CCG-204121', 'DB06709', 'NCGC00015045-03', 'NCGC00015045-04', 'NCGC00015045-06', 'NCGC00015045-13', 'NCGC00089798-02', '2-acetoxypropyl(trimethyl)ammonium;chloride', 'SBI-0050014.P003', '2-acetyloxy-N,N,N-trimethylpropan-1-aminium', '2-acetyloxypropyl(trimethyl)ammonium;chloride', 'NS00015330', 'C07471', 'Q413188', '1-PROPANAMINIUM, 2-(ACETYLOXY)-N,N,N-TRIMETHYL-, (+/-)-', '62-51-1', 'Methacholine (chloride)', 'Methacholine chloride', 'Acetyl-beta-methylcholine chloride', 'Provocholine', 'Mecholyl chloride', 'Acetyl-2-methylcholine Chloride', '1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride', '(2-Acetoxypropyl)trimethylammonium chloride', '2-acetyloxypropyl(trimethyl)azanium;chloride', 'O-Acetyl-beta-methylcholine chloride', 'Acetyl-|A-methylcholine chloride', 'NSC-757090', '0W5ETF9M2K', 'MLS000069656', 'DTXSID7023271', 'CHEBI:50142', 'Amechol', 'Mecholyl', 'Provokit', 'SMR000059224', 'Mecholine chloride', '2-acetyloxy-N,N,N-trimethylpropan-1-aminium chloride', 'DTXCID203271', 'Methacholinium chloride', '(+/-)-(2-Hydroxypropyl)trimethylammonium chloride acetate', 'Metacolina cloruro', 'Metacolina cloruro [DCIT]', 'Cloruro de metacolina', 'Methacholini chloridum', 'beta-Methylacetylcholine chloride', 'Cloruro de metacolina [Spanish]', 'Chlorure de methacholine [French]', 'Chlorure de methacholine', 'SR-01000000215', 'Methacholini chloridum [INN-Latin]', 'EINECS 200-537-2', 'Cloruro de metacolina [INN-Spanish]', 'DL-Acetyl-beta-methylcholine chloride', 'UNII-0W5ETF9M2K', 'Chlorure de methacholine [INN-French]', '(+-)-Acetyl-beta-methylcholine chloride', 'AI3-51680', 'Trimethyl-beta-acetoxypropylammonium chloride', 'Prestwick_981', 'Provocholine (TN)', '(2-Hydroxypropyl)trimethylammonium chloride acetate', 'Methacholine Chloride, Crystal, USP', 'Methacholine chloride [USP:INN:BAN]', 'CAS-62-51-1', 'Opera_ID_1285', 'NCGC00016282-01', 'REGID_for_CID_6114', 'SCHEMBL69104', 'acetyl--methylcholine chloride', 'MLS001148375', 'SPECTRUM1500391', '(+-)-(2-Hydroxypropyl)trimethylammonium chloride acetate', 'CHEMBL1200764', 'Acetyl-ss--methylcholine chloride', 'HMS1570G20', 'HMS1920L11', 'HMS2091D06', 'HMS2097G20', 'HMS2232B07', 'HMS3260E11', 'HMS3371L18', 'HMS3714G20', 'HMS3885A21', 'METHACHOLINE CHLORIDE [MI]', 'Pharmakon1600-01500391', 'METHACHOLINE CHLORIDE [INN]', 'METHACHOLINE CHLORIDE [JAN]', 'O-Acetyl-|A-methylcholine Chloride', 'AMMONIUM, (2-HYDROXYPROPYL)TRIMETHYL-, CHLORIDE, ACETATE', 'HY-A0083', 'Acetyl- beta -methylcholine chloride', 'Tox21_110348', 'Tox21_500025', '1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride, (+-)-', 'CCG-39988', 'METHACHOLINE CHLORIDE [VANDF]', 'MFCD00011817', 'NSC757090', 'METHACHOLINE CHLORIDE [MART.]', 'Acetyl b-methylcholine chloride 98%+', 'AKOS015892295', 'Methacholine chloride (JAN/USP/INN)', 'METHACHOLINE CHLORIDE [USP-RS]', 'METHACHOLINE CHLORIDE [WHO-DD]', 'Tox21_110348_1', 'FS-4023', 'LP00025', 'NSC 757090', 'NCGC00015045-09', 'NCGC00093548-01', 'NCGC00093548-02', 'NCGC00093548-03', 'NCGC00093548-04', 'NCGC00093548-05', 'NCGC00260710-01', 'METHACHOLINE CHLORIDE [ORANGE BOOK]', 'DB-054187', 'EU-0100025', 'FT-0628268', 'M0073', 'METHACHOLINE CHLORIDE [USP MONOGRAPH]', '[2-(acetyloxy)propyl]trimethylazanium chloride', 'A 2251', 'A-1480', 'C75939', 'D04970', 'EN300-7414038', 'A833819', '2-acetoxy-N,N,N-trimethylpropan-1-aminium chloride', 'Q-200715', 'SR-01000000215-2', 'SR-01000000215-4', 'SR-01000000215-7', 'Q26841250', '2-(acetyloxy)-N,N,N-trimethylpropan-1-aminium chloride', '1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride (1:1)', '1-PROPANAMINIUM, 2-(ACETYLOXY)-N,N,N-TRIMETHYL-, CHLORIDE, (+/-)-', 'Acetyl-β-methylcholine chloride', 'methacholine', 'Methacholine (chloride)', '62-51-1']	160.133205	0.6441999999999999	positive	mcebio	pluskal_mce_1D1_P14_id
OOSUDWRRWZVFEB-UHFFFAOYSA-N	OOSUDWRRWZVFEB	CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1	CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1	IT1t	"['IT1t', '864677-55-4', 'isothiourea-1t', 'CHEMBL460491', ""(6,6-Dimethyl-5,6-Dihydroimidazo[2,1-B][1,3]thiazol-3-Yl)methyl N,N'-Dicyclohexylimidothiocarbamate"", ""(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate"", 'GTPL2899', 'SCHEMBL3530050', 'SCHEMBL19733456', 'BDBM50247128', 'AKOS040733473', 'CS-6353', 'NCGC00379165-02', 'HY-101458', 'Q27461547', '1,3-dicyclohexyl-2-[(6,6-dimethyl-5H-imidazo[2,1-b]thiazol-3-yl)methyl]isothiourea', '6-dimethyl-5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}methyl)sulfanyl]methanimidamide', ""(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N''-dicyclohexylimidothiocarbamate"", ""(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate"", '1,3-dicyclohexyl-2-((6,6-dimethyl-5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea', '1092776-63-0', 'IT1t (dihydrochloride)', 'IT1t dihydrochloride', ""(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate;dihydrochloride"", ""CarbaMiMidothioic acid, N,N'-dicyclohexyl-, (5,6-dihydro-6,6-diMethyliMidazo[2,1-b]thiazol-3-yl)Methyl ester, hydrochloride (1"", 'AKOS024458242', 'AKOS037643518', 'CS-6446', 'HY-101458A', 'AS-16738', ""N,N'-Dicyclohexylcarbamimidothioic acid (5,6-dihydro-6,6-dimethylimidazo[2,1-b]thiazol-3-yl)methyl ester dihydrochloride"", 'IT1t', 'IT1t (dihydrochloride)', '1092776-63-0']"	406.222489	5.369000000000005	positive	mcebio	pluskal_mce_1D1_P14_id
GLEVLJDDWXEYCO-CQSZACIVSA-N	GLEVLJDDWXEYCO	Cc1c(C)c2c(CCC(C)(C(=O)O)O2)c(C)c1O	Cc1c(C)c2c(CC[C@](C)(C(=O)O)O2)c(C)c1O	53101-49-8	['53101-49-8', '(R)-TROLOX', '(R)-(+)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid', '(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid', '1O8B70QB9P', '(+)-6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-carboxylic acid', '6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-carboxylic acid, (+)-', '(R)-6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid', '(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid', '2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (2R)-', '2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (R)-', 'UNII-1O8B70QB9P', 'SCHEMBL615168', 'CHEMBL577033', 'DTXSID30201189', 'GLEVLJDDWXEYCO-CQSZACIVSA-N', 'MFCD00180755', 'AKOS015893913', 'HY-101445A', 'SS-4860', 'CS-0103650', 'Q27252682', '(R)-6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylicacid', '(r)-6-hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid', 'N-FMOC-(2S,3S)-3-AMINO-2-HYDROXY-4-PHENYL-BUTYRICACID', '(R)-(+)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid, 98%', '(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-1-BENZOPYRAN-2-CARBOXYLIC ACID', '(R)-(+)-3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid', '(R)-(+)-3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl2 H-1-benzopyran-2-carboxylic acid', 'A16913', '53101-49-8', '(R)-Trolox', '53101-49-8']	250.120509	1.3421	negative	mcebio	pluskal_mce_1D1_P14_id
KURQKNMKCGYWRJ-HNNXBMFYSA-N	KURQKNMKCGYWRJ	Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1	Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1	ciforadenant	['ciforadenant', 'CPI-444', '1202402-40-1', 'V81444', '(S)-7-(5-methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine', 'Ciforadenant [INN]', 'CPI444', 'V-81444', 'Ciforadenant [USAN]', '8KFO2187CP', '7-(5-Methyl-2-furanyl)-3-[[6-[[[(3S)-tetrahydro-3-furanyl]oxy]methyl]-2-pyridinyl]methyl]-3H-1,2,3-triazolo[4,5-d]pyrimidin-5-amine', 'Ciforadenant (USAN)', '3H-1,2,3-Triazolo(4,5-d)pyrimidin-5-amine, 7-(5-methyl-2-furanyl)-3-((6-((((3S)-tetrahydro-3-furanyl)oxy)methyl)-2-pyridinyl)methyl)-', '7-(5-methylfuran-2-yl)-3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]pyridin-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-amine', 'CPI 444', '(S)-7-(5-methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-5-amine', 'Ciforadenant [USAN:INN]', 'UNII-8KFO2187CP', 'V 81444', 'CIFORADENANT [WHO-DD]', 'SCHEMBL536782', 'CHEMBL4297184', 'GTPL10190', 'AMY16758', 'BCP20881', 'EX-A1716', 'V81444;(S)-7-(5-methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine', 'BDBM50553404', 'NSC801812', 's6646', 'WHO 10767', 'AKOS037647889', 'CS-7627', 'NSC-801812', 'V81444;Triazolo-pyramidine derivative', 'AS-75173', 'HY-101978', 'D11547', 'A901713', '(S)-7-(5-Methylfuran-2-yl)-3-((6-((tetrahydrofuran-3-yloxy)methyl)pyridin-2-yl)methyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine', '3-((6-(((S)-tetrahydrofuran-3-yloxy)methyl)pyridin-2-yl)methyl)-7-(5-methylfuran-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine', '7-(5-methylfuran-2-yl)-3-[(6-{[(3S)-oxolan-3-yloxy]methyl}pyridin-2-yl)methyl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine', '7-(5-methylfuran-2-yl)-3-[(6-{[(3S)-oxolan-3-yloxy]methyl}pyridin-2-yl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine', 'V81444; ciforadenant', 'ciforadenant', 'CPI-444', '1202402-40-1']	407.170588	0.7675399999999999	positive	mcebio	pluskal_mce_1D1_P14_id
GIFYKGIODMXYNT-UHFFFAOYSA-N	GIFYKGIODMXYNT	COc1ccc(CNCc2cccc3ccccc23)cc1	COc1ccc(CNCc2cccc3ccccc23)cc1	N-(4-Methoxybenzyl)-1-(naphthalen-1-yl)methanamine	['N-(4-Methoxybenzyl)-1-(naphthalen-1-yl)methanamine', '185669-79-8', 'ML133', '1-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine', 'CHEMBRDG-BB 5552132', 'CHEMBL1620289', '(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine', '(4-Methoxy-benzyl)-naphthalen-1-ylmethyl-amine', 'MLS001203677', '(4-METHOXYBENZYL)(1-NAPHTHYLMETHYL)AMINE', 'SMR000516138', 'Oprea1_698579', 'Oprea1_756756', '1-(4-methoxyphenyl)-N-(1-naphthalenylmethyl)methanamine', 'SCHEMBL15131259', 'BDBM65870', 'CHEBI:92590', 'DTXSID80354770', 'cid_17367817', 'STK145863', 'AKOS000233463', 'DS-2927', 'ML 133; ML-133', 'NCGC00379157-02', '1-naphthylmethyl(p-anisyl)amine;oxalic acid', 'CS-0018375', 'VU0404943-1', 'VU0404943-2', 'AB00088711-01', 'AG-690/12620048', 'Kir2.1 Inhibitor, ML133 - CAS 185669-79-8', 'Q27164310', '[(4-methoxyphenyl)methyl][(naphthalen-1-yl)methyl]amine', '[(4-METHOXYPHENYL)METHYL](NAPHTHALEN-1-YLMETHYL)AMINE', '1-(4-methoxyphenyl)-N-(1-naphthalenylmethyl)methanamine;oxalic acid', '1-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine;oxalic acid', 'ethanedioic acid;1-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine', 'ALBB-032376', 'MFCD01469095', 'N-(4-Methoxybenzyl)naphthalene-1-methanamine', '1222781-70-5', 'ML133 (hydrochloride)', 'ML133 hydrochloride', 'ML133 HCL', '(4-Methoxybenzyl)(1-naphthylmethyl)amine Hydrochloride', 'ML 133 hydrochloride', 'N-(4-methoxybenzyl)-1-(naphthalen-1-yl)methanamine hydrochloride', '(4-Methoxybenzyl)(1-naphthylmethyl)amine HCl', '(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine hydrochloride', '1-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine;hydrochloride', 'MFCD20921521', 'N-[(4-Methoxyphenyl)methyl]-1-naphthalenemethanamine hydrochloride', 'ML133hydrochloride', 'DTXSID10658031', 's2825', '1-Naphthalenemethanamine, N-[(4-methoxyphenyl)methyl]-, hydrochloride (1:1)', 'AKOS015947876', 'AB87793', 'CCG-267619', 'GS-6210', 'HY-100230A', 'AC-29412', 'ML133 hydrochloride, >=95% (HPLC)', 'SY024482', 'CS-0018376', 'SW219467-1', '(4-methoxybenzyl)naphthalen-1-ylmethylamine hydrochloride', '(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine HCl', 'N-[(4-methoxyphenyl)methyl]-1-naphthalene-methanamine hydrochloride', '[(4-methoxyphenyl)methyl][(naphthalen-1-yl)methyl]amine hydrochloride', '1-(4-methoxyphenyl)-~{N}-(naphthalen-1-ylmethyl)methanamine; hydrochloride.', '1-(4-Methoxyphenyl)-N-[(naphthalen-1-yl)methyl]methanamine--hydrogen chloride (1/1)', 'N-(4-Methoxybenzyl)-1-(naphthalen-1-yl)methanamine', 'ML133 (hydrochloride)', '1222781-70-5']	277.146664	3.137950000000002	positive	mcebio	pluskal_mce_1D1_P14_id
ACTOXUHEUCPTEW-JMRHEKERSA-N	ACTOXUHEUCPTEW	COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O	CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O	spiramycin	['spiramycin', 'Provamycin', 'Rovamycin', '8025-81-8', 'Formacidine', 'Espiramicin', 'Sequamycin', 'Prestwick_121', 'ST075006', 'Prestwick2_000745', 'Prestwick3_000745', 'BPBio1_000804', 'SCHEMBL5032756', 'ACTOXUHEUCPTEW-JMRHEKERSA-N', 'AKOS015896378', 'NS00000505', 'SR-01000872632', 'SR-01000872632-1', 'Spiramycin, European Pharmacopoeia (EP) Reference Standard', 'Spiramycin from Streptomyces sp., VETRANAL(TM), analytical standard', 'Spiramycin, Pharmaceutical Secondary Standard; Certified Reference Material', '2-{(2S,3S,14S,1R,4R,8R,15R)-2-[5-(4,5-dihydroxy-4,6-dimethyl(2H-3,4,5,6-tetrah ydropyran-2-yl)oxy)-4-(dimethylamino)-3-hydroxy-6-methyl(2H-3,4,5,6-tetrahydro pyran-2-yl)oxy]-14-[5-(dimethylamino)-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl )oxy]-4-hydroxy-3-', 'spiramycin', 'Spiramycin', '8025-81-8']	842.514005	2.3251000000000093	negative	mcebio	pluskal_mce_1D1_P14_id
VXQCCZHCFBHTTD-HNNXBMFYSA-N	VXQCCZHCFBHTTD	O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1	O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1	ADX-47273	['ADX-47273', '851881-60-2', 'ADX 47273', 'ADX47273', '(S)-(4-fluorophenyl)(3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)methanone', 'CHEMBL381055', '4C4P7L0W63', '(3S)-3-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-fluorophenyl)carbonyl]piperidine', '(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone', 'Methanone, (4-fluorophenyl)((3S)-3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-1-piperidinyl)-', 'Piperidine, 1-(4-fluorobenzoyl)-3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-, (3S)-', '(3S)-1-(4-FLUOROBENZOYL)-3-[3-(4-FLUOROPHENYL)-1,2,4-OXADIAZOL-5-YL]PIPERIDINE', '(s)-(4-fluorophenyl)-{3-(3-(4-fluorophenyl)-(1,2,4)oxadiazol-5-yl)piperidin-1-yl}methanone', '(S)-(4-Fluorophenyl)-{3-[3-(4-fluorophenyl)-[1,2,4]oxadiazol-5-yl]piperidin-1-yl}methanone', 'UNII-4C4P7L0W63', 'SCHEMBL193680', 'GTPL1420', 'DTXSID80234386', 'HMS3884J14', 'BCP03476', 'EX-A1123', 'BDBM50187649', 'MFCD17167026', 's2690', 'AKOS027255083', 'BCP9000240', 'CCG-268283', 'NCGC00346722-01', 'AC-32703', 'AS-56107', 'HY-13058', 'BCP0726000205', 'SW219378-1', 'BA 94673139', 'EN300-70635', 'J-502326', 'Q4651211', 'Z425632054', '(S)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-[1,2,4]oxadiazol-5-yl)piperidine', 's-(4-fluoro-phenyl)-{3-[3-(4-fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-methanone', 'ADX-47273', 'ADX-47273', '851881-60-2']	369.128883	3.545160000000002	missing	mcebio	pluskal_mce_1D1_P15_id
MAKMQGKJURAJEN-RUZDIDTESA-N	MAKMQGKJURAJEN	O=C(NCCCN1CCC2(CC1)OCc1ccccc12)C1CCCN1Cc1ccccc1	O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1	475150-69-7	"['475150-69-7', 'BAN-ORL-24', ""1-Benzyl-N-[3-(1'h,3h-Spiro[2-Benzofuran-1,4'-Piperidin]-1'-Yl)propyl]-D-Prolinamide"", 'BAN ORL 24 (free base)', ""(R)-N-(3-(3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)-1-benzylpyrrolidine-2-carboxamide"", 'CHEMBL201945', 'compound 24 [PMID: 16451050]', ""(2R)-1-benzyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide"", ""(R)-N-(3-(3H-Spiro[isobenzofuran-1,4'-piperidin]-1'-yl)propyl)-1-benzylpyrrolidine-2-carboxamide"", 'Banyu Compound-24', 'C-24', 'BAN ORL 24 HCL', 'GTPL7361', 'SCHEMBL25736650', 'BCPP000353', ""(2R)-1-(Phenylmethyl)-N-[3-(spiro[isobenzofuran-1(3H),4'-piperidin]-1-yl)propyl-2-pyrrolidinecarboxamide"", 'BCP02619', 'BDBM50181392', 'HY-13222A', 'BCP9000378', 'NCGC00387110-02', 'CS-0016343', 'Q27076461', ""1-benzyl-N-[3-spiro[isobenzofuran-1(3H),4''-piperidine]-1-yl]propyl-D-prolineamide"", ""(2R)-1-(phenylmethyl)-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide"", ""(R)-N-(3-(3H-spiro[isobenzofuran-1,4''-piperidine]-1''-yl)propyl)-1-benzylpyrrolidine-2-carboxamide"", '0NN', '1401463-54-4', 'BAN ORL 24', 'BAN-ORL-24 HCl', 'BAN ORL 24 dihydrochloride', ""(2R)-1-benzyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide;dihydrochloride"", 'ban-orl-24 2hcl', 'AKOS024457735', 'CS-0547', 'HY-13222', 'MS-29410', 'F84508', ""(R)-N-(3-(3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)-1-benzylpyrrolidine-2-carboxamide dihydrochloride"", '475150-69-7', 'BAN ORL 24', '1401463-54-4']"	433.272927	3.5146700000000024	positive	mcebio	pluskal_mce_1D1_P15_id
IVUGFMLRJOCGAS-UHFFFAOYSA-N	IVUGFMLRJOCGAS	Cc1csc(-c2nnc(Nc3ccc(Oc4c(-c5nc(N)ncc5)cccn4)cc3)c3ccccc23)c1	Cc1csc(-c2nnc(Nc3ccc(Oc4c(-c5nc(N)ncc5)cccn4)cc3)c3ccccc23)c1	AMG-900	['AMG-900', '945595-80-2', 'AMG 900', 'AMG900', 'N-(4-(3-(2-aminopyrimidin-4-yl)pyridin-2-yloxy)phenyl)-4-(4-methylthiophen-2-yl)phthalazin-1-amine', 'N-(4-((3-(2-aminopyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-4-(4-methylthiophen-2-yl)phthalazin-1-amine', 'N-[4-[3-(2-aminopyrimidin-4-yl)pyridin-2-yl]oxyphenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine', '9R2G075611', 'N-(4-((3-(2-aminopyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-4-(4-methylthiophen-2-yl)phthalazin-1-amine.', 'IVUGFMLRJOCGAS-UHFFFAOYSA-N', 'UNII-9R2G075611', 'MLS006011192', 'SCHEMBL503564', 'GTPL8060', 'AMG 900 [WHO-DD]', 'CHEMBL2140408', 'DTXSID90241526', 'HMS3656H17', 'BCP02552', 'EX-A1793', 'BDBM50466803', 'NSC761069', 'NSC799331', 's2719', 'AKOS027276402', 'BCP9000292', 'CCG-264985', 'CS-0485', 'NSC-761069', 'NSC-799331', 'SB16661', 'NCGC00263094-01', 'NCGC00263094-06', 'AC-35905', 'BS-17914', 'HY-13253', 'N-(4-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine', 'N-(4-(3-(2-aminopyrimidin-4-yl)pyridin-2-yloxy)phenyl)-4-(4-methylthiophen- 2-yl)phthalazin-1-amine', 'SMR004702961', 'SW219731-1', 'J-523022', 'Q27074442', '1-PHTHALAZINAMINE, N-(4-((3-(2-AMINO-4-PYRIMIDINYL)-2-PYRIDINYL)OXY)PHENYL)-4-(4-METHYL-2-THIENYL)-', 'AMG-900', 'AMG 900', '945595-80-2']	503.152829	3.3270000000000017	both	mcebio	pluskal_mce_1D1_P15_id
WCIGMFCFPXZRMQ-UHFFFAOYSA-N	WCIGMFCFPXZRMQ	O=C(Nc1cnccc1)c1c(OCc2ccccc2)ccc(-c2cc(F)ncc2)c1	O=C(Nc1cnccc1)c1c(OCc2ccccc2)ccc(-c2cc(F)ncc2)c1	1285515-21-0	['1285515-21-0', 'GSK2578215A', '2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide', 'GSK-2578215A', 'Benzamide, 5-(2-fluoro-4-pyridinyl)-2-(phenylmethoxy)-N-3-pyridinyl-', 'GSK257821A', 'itor GSK2578215A', 'Q641JSF42X', 'CHEMBL2204495', '5-(2-fluoropyridin-4-yl)-2-phenylmethoxy-N-pyridin-3-ylbenzamide', 'LRRK2 inhib1285515-21-0', 'BDBM50401284', 'UNII-Q641JSF42X', 'WCIGMFCFPXZRMQ-UHFFFAOYSA-N', 'SCHEMBL10321469', 'BDBM482159', 'HMS3740I09', 'BCP07701', 'EX-A1118', 'GSK 257821A', 'GSK-257821A', 'GSK 2578215A', 'GSK2578215-A', 'MFCD22665702', 's7664', 'AKOS024458262', 'CCG-268642', 'CS-3516', 'GSK2578215', 'NCGC00370783-04', 'NCGC00370783-06', 'NCGC00370783-10', 'AC-35433', 'AS-72347', 'DA-33593', 'HY-13237', 'F50677', 'J-005608', 'Q27287044', '2-benzyloxy-5-(2-fluoro-4-pyridyl)-N-(3-pyridyl)benzamide', '5-(2-Fluoro-4-pyridinyl)-2-[(phenylmethyl)oxy]-N-3-pyridinylbenzamide', 'LRRK2-kinase inhibitor', 'FT-0700156', '5-(2-Fluoro-4-pyridinyl)-2-(phenylmethoxy)-N-3-pyridinylbenzamide', '1285515-21-0', 'GSK2578215A', '1285515-21-0']	399.138305	3.7815400000000015	both	mcebio	pluskal_mce_1D1_P15_id
SJDDOCKBXFJEJB-MOKWFATOSA-N	SJDDOCKBXFJEJB	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C	CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C	BELNACASAN	['BELNACASAN', '273404-37-8', 'VX-765', 'Belnacasan (VX-765)', 'VX765', 'Belnacasan [USAN]', '(S)-1-((S)-2-(4-amino-3-chlorobenzamido)-3,3-dimethylbutanoyl)-N-((2R,3S)-2-ethoxy-5-oxotetrahydrofuran-3-yl)pyrrolidine-2-carboxamide', 'Belnacasan (VX765)', 'Belnacasan (USAN)', 'UNII-00OLE78529', 'vx-765 (Belnacasan)', '(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide', '00OLE78529', '(2S)-1-[(2S)-2-[(4-amino-3-chlorophenyl)formamido]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide', '1-((2S)-2-((4-Amino-3-chlorobenzoyl)amino)-3,3-dimethylbutanoyl)-N-((2R,3S)-2- ethoxy-5-oxo-tetrahydrofuran-3-yl)-l-prolinamide', '851091-96-8', 'L-Prolinamide, N-(4-amino-3-chlorobenzoyl)-3-methyl-l-valyl-N-((2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl)-', 'N-(4-Amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl]-L-prolinamide', 'VX 765', 'Belnacasan(VX-765)', 'Belnacasan [USAN:INN]', 'BELNACASAN [INN]', 'BELNACASAN [WHO-DD]', 'GTPL9035', 'SCHEMBL3393597', 'CHEMBL2107819', 'CHEBI:188567', 'DTXSID901017651', 'HMS3884B11', 'AMY24224', 'MFCD11100350', 's2228', 'AKOS024464751', 'CCG-269769', 'NCGC00183682-09', 'NCGC00183682-10', 'NCGC00183682-13', '(s)-1-((s)-2-{[1-(4-amino-3-chloro-phenyl)-methanoyl]-amino}-3,3-dimethyl-butanoyl)-pyrrolidine-2-carboxylic acid ((2r,3s)-2-ethoxy-5-oxo-tetrahydro-furan-3-yl)-amide', 'AS-35159', 'BCP0726000319', 'FT-0774330', 'V0176', 'D10416', 'A857663', 'J-523035', 'Q27075000', '(S)-1-((S)-2-(4-amino-3-chlorobenzamido)-3,3-dimethylbutanoyl)-N-((2R,3S)-2-ethoxy-5-oxo-tetrahydrofuran-3-yl)pyrrolidine-2-carboxamide;VX-765', '1-((2S)-2-(4-AMINO-3-CHLOROBENZAMIDO)-3,3-DIMETHYLBUTANOYL)-N-((2R,3S)-2-ETHOXY-5-OXOOXOLAN-3-YL)-L-PROLINAMIDE', 'BELNACASAN', 'Belnacasan', '273404-37-8']	508.208862	1.4166800000000013	both	mcebio	pluskal_mce_1D1_P15_id
MVSSJPGNLQPWSW-UHFFFAOYSA-N	MVSSJPGNLQPWSW	O=C(Nc1nc2c(cc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)s1)c1ccccc1	O=C(Nc1nc2c(cc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)s1)c1ccccc1	NVP-231	['NVP-231', '362003-83-6', 'NVP 231', 'N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide', 'NVP231', 'N-[2-(Benzoylamino)-6-benzothiazolyl]tricyclo[3.3.1.13,7]decane-1-carboxamide', 'adamantane-1-carboxylic acid (2-benzoylamino-benzothiazol-6-yl)amide', 'N -[2-(Benzoylamino)-6-benzothiazolyl]tricyclo[3.3.1.13,7]decane-1-carboxamide', 'N-(2-Benzamidobenzo[d]thiazol-6-yl)adamantane-1-carboxamide', 'GTPL6668', 'SCHEMBL4252999', 'CHEMBL4303283', 'CHEMBL4567342', 'DTXSID40399268', 'EX-A709', 'CHEBI:228679', 'MVSSJPGNLQPWSW-UHFFFAOYSA-N', 'BCP15019', 'MFCD01988824', 's6501', 'AKOS001615045', 'CS-1808', 'N-[2-(Benzoylamino)-6-benzothiazolyl]-tricyclo[3.3.1.1(3,7)]decane-1-carboxamide', 'N-[2-(benzoylamino)-6-benzothiazolyl]-Tricyclo[3.3.1.13,7]decane-1-carboxamide', 'AC-35988', 'AS-73454', 'HY-13945', 'PD063677', 'NVP-231, >=98% (HPLC)', 'NS00016775', 'SR-01000456438', 'SR-01000456438-1', 'Q27088104', 'N-[2-(benzoylamino)-1,3-benzothiazol-6-yl]adamantane-1-carboxamide', '(3r,5r,7r)-N-(2-Benzamidobenzo[d]thiazol-6-yl)adamantane-1-carboxamide', 'Adamantane-1-carboxylic acid (2-benzoylamino-benzothiazol-6-yl)-amide', '(3R,5S,7S)-N-(2-BENZAMIDO-1,3-BENZOTHIAZOL-6-YL)ADAMANTANE-1-CARBOXAMIDE', 'FT-0700299', 'NVP-231', 'NVP 231', '362003-83-6']	431.166748	4.459150000000004	both	mcebio	pluskal_mce_1D1_P15_id
HTUBKQUPEREOGA-UHFFFAOYSA-N	HTUBKQUPEREOGA	C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1	C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1	194423-15-9	['194423-15-9', 'PD168393', 'PD-168393', '4-[(3-Bromophenyl)amino]-6-acrylamidoquinazoline', 'pd 168393', 'N-(4-((3-bromophenyl)amino)quinazolin-6-yl)acrylamide', 'n-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide', 'N-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide', 'CHEMBL285063', '3R996Y9T0I', '2-Propenamide, N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-', 'nchembio866-comp2', 'N-[4-[(3-bromophenyl)amino]quinazolin-6-yl]acrylamide', 'UNII-3R996Y9T0I', '3968-03-4', 'BMC163482 Compound 1', '4-anilinoquinazoline deriv. 2', 'BDBM4567', 'SCHEMBL2680536', 'DTXSID80274444', 'EX-A808', 'CHEBI:131504', 'HTUBKQUPEREOGA-UHFFFAOYSA-N', 'HMS3652F18', 'BCP07986', 'HSCI1_000120', 'MFCD02179207', 's7039', 'PD 168393 [WHO-DD]', 'AKOS027337569', 'CCG-268278', 'CS-5723', 'DB07662', 'SB19366', 'NCGC00386260-01', 'NCGC00386260-02', 'AC-32813', 'AS-67687', 'HY-13896', 'FT-0700253', 'NS00068483', 'SW218184-2', 'F13662', 'PD168393, >=98% (HPLC)', 'J-012594', 'N-(4-(3-Bromophenylamino)quinazolin-6-yl)acrylamide', 'Q26998221', 'N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide;4-[(3-Bromophenyl)amino]-6-acrylamidoquinazoline', 'DA-43376', '194423-15-9', 'PD168393', '194423-15-9']	368.027273	2.69015	both	mcebio	pluskal_mce_1D1_P15_id
QUIIIYITNGOFEI-UHFFFAOYSA-N	QUIIIYITNGOFEI	Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1	Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1	883050-24-6	['883050-24-6', 'CCG 50014', 'CCG-50014', '4-(4-fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione', '4-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione', 'CCG50014', '4-(4-Fluorobenzyl)-2-(p-tolyl)-1,2,4-thiadiazolidine-3,5-dione', 'RA72G28VE9', 'CHEMBL1917204', 'L 2-401', '4-((4-fluorophenyl)methyl)-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione', 'UNII-RA72G28VE9', 'C16H13FN2O2S', 'Cyto9F11', 'Maybridge1_007327', 'Oprea1_536155', 'GTPL7784', 'SCHEMBL13516928', 'HMS562F01', 'DTXSID30236951', 'HMS3651D08', 'BCP06015', 'BDBM50384774', 'MFCD00113783', 's2901', 'AKOS024458228', 'NCGC00386221-06', 'BS-17774', 'HY-13509', 'SY264847', 'CS-0007131', 'SW219386-1', 'D83132', 'A916163', 'L-2-401', 'J-513165', 'SR-01000639423-1', 'BRD-K08893438-001-02-3', 'Q27075771', '4-[(4-fluorophenyl)methyl]-2-(p-tolyl)-1,2,4-thiadiazolidine-3,5-dione', '1,2,4-THIADIAZOLIDINE-3,5-DIONE, 4-((4-FLUOROPHENYL)METHYL)-2-(4-METHYLPHENYL)-', 'compound 1a', 'EC-000.2523', 'A16432', '883050-24-6', 'CCG-50014', '883050-24-6']	316.068177	4.056870000000003	missing	mcebio	pluskal_mce_1D1_P15_id
NITYDPDXAAFEIT-DYVFJYSZSA-N	NITYDPDXAAFEIT	CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C	CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C	Ilomastat	"['Ilomastat', '142880-36-2', 'Galardin', 'GM6001', 'GM 6001', 'Illomastat', 'CS 610', 'GM-6001', '(R)-N1-((S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl)-N4-hydroxy-2-isobutylsuccinamide', 'Ilomastat (GM6001, Galardin)', 'CHEMBL19611', 'DTXSID0046353', '(R)-N(sup 1)-Hydroxy-N-((S)-2-indol-3-yl-1-(methylcarbamoyl)ethyl)-2-isobutylsuccinamide', 'I0403ML141', '(S-(R*,S*))-N(sup 4)-Hydroxy-N(sup 1)-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl)-2-(2-methylopropyl)butanediamide', 'Ilomastat [USAN]', 'NCGC00163450-02', '3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE', '(R)-N4-Hydroxy-N1-[(S)-2-(1H-indol-3-yl)-1-methylcarbamoyl-ethyl]-2-isobutyl-succinamide', 'Galardin MPI', 'Ilomastat (USAN/INN)', 'Ilomastat [USAN:INN]', 'UNII-I0403ML141', '4pkw', 'GM6', 'CS-610', 'ILOMASTAT [INN]', 'ILOMASTAT [INCI]', 'Ilomastat; GM-6001', 'GM6001;Galardin;Ilomastat', 'CBiol_001883', 'SCHEMBL35303', 'BSPBio_001079', 'KBioGR_000419', 'KBioSS_000419', ""(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide"", 'GTPL7409', 'DTXCID8026353', 'BCBcMAP01_000057', 'KBio2_000419', 'KBio2_002987', 'KBio2_005555', 'KBio3_000797', 'KBio3_000798', 'EX-A765', 'CHEBI:137236', 'GM6001 (galardin, ilomastat)?', 'BDBM234334', 'Bio1_000169', 'Bio1_000658', 'Bio1_001147', 'Bio2_000370', 'Bio2_000850', 'HMS1362E21', 'HMS1792E21', 'HMS1990E21', 'HMS3403E21', 'Tox21_112055', 'BDBM50062351', 'MFCD00917040', 'MFCD03453614', 'NSC727632', 's7157', 'AKOS016355429', 'CCG-207857', 'CS-1701', 'DB02255', 'NSC-727632', 'IDI1_002125', 'SMP2_000212', 'NCGC00163450-01', 'NCGC00163450-03', 'NCGC00163450-04', 'AS-56152', 'Butanediamide, N4-hydroxy-N1-((1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl)-2-(2-methylpropyl)-, (2R)-', 'Butanediamide, N4-hydroxy-N1-(1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl)-2-(2-methylpropyl)-, (S-(R*,S*))-', 'HY-15768', 'CAS-142880-36-2', 'NS00069181', 'SW218170-2', 'D03793', 'J-007712', 'BRD-K51662849-001-02-1', 'GM 6001 - CAS 142880-36-2', '(R)-N*4*-Hydroxy-N*1*-[2-(1H-indol-3-yl)-1-methylcarbamoyl-ethyl]-2-isobutyl-succinamide', '(2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-N-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide', ""(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-methylamino-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide"", '(2R)-N(4)-hydroxy-N(1)-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide', '(2R)-N~4~-hydroxy-N~1~-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide', '(R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-methylcarbamoyl-ethyl]-2-isobutyl-succinamide', '(R)-N1-((S)-3-(1H-Indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl)-N4-hydroxy-2-isobutyl succinamide', '(2R)-N4-Hydroxy-N1-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide', 'GM6001; Galardin', 'Ilomastat', 'Ilomastat', '142880-36-2']"	388.211055	1.0158699999999992	both	mcebio	pluskal_mce_1D1_P15_id
DDSBPUYZPWNNGH-UHFFFAOYSA-N	DDSBPUYZPWNNGH	O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1	O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1	IP3K Inhibitor	['IP3K Inhibitor', '519178-28-0', 'TNP', 'N6-[(4-nitrophenyl)methyl]-N2-[[3-(trifluoromethyl)phenyl]methyl]-9H-Purine-2,6-diamine', 'CHEMBL467591', '6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine', 'N6-(4-Nitrobenzyl)-N2-(3-(trifluoromethyl)benzyl)-9H-purine-2,6-diamine', 'IP3KInhibitor', 'Kcs1 Inhibitor', 'Inositol-1,4,5-trisphosphate 3-Kinase Inhibitor', 'Purine, 5', 'IP3K', 'IP6K1 inhibitor TNP?', 'SCHEMBL14234675', 'SCHEMBL14235423', 'BDBM82310', 'DTXSID60587903', 'DDSBPUYZPWNNGH-UHFFFAOYSA-N', 'BDBM618482', 'HMS3229H05', 'HMS3260M17', 'HMS3674I21', 'TNP, >=95% (HPLC)', 'Tox21_500068', 'BDBM50261491', 'AKOS024457890', 'AKOS040758592', 'US11759530, Compound Table1.5', 'CCG-221372', 'NCGC00260753-01', 'NCGC00378815-01', 'NCGC00378815-02', 'NCGC00378815-04', 'MS-27978', 'HY-110079', 'CS-0032922', 'G13900', 'N2-(3-(trifluoromethyl)benzyl)-N6-(4-nitrobenzyl)-9H-purine-2,6-diamine', 'N6-(4-Nitrobenzyl)-N2-[3-(trifluoromethyl)benzyl]-3H-purine-2,6-diamine', 'IP6K1 inhibitor TNP', 'IP3K Inhibitor', 'TNP', '519178-28-0']	443.131757	2.7697200000000013	both	mcebio	pluskal_mce_1D1_P15_id
PIJVPWRREHDVDN-IFKXHDEJSA-N	PIJVPWRREHDVDN	[CH]CNC(CN[CH]CNC(CNC(CCC(=O)O)CN[CH]CNC(CNC(CCCCN)CNC(CNCCNCCN1CCCC1CNC(CO)CNC(CO)CNCCN[CH]CN1CCCC1CN1CCCC1CN1CCCC1CNC(CN)CO)CC(N)=O)CC(C)C)C(C)CC)CC(C)C	[CH]CN[C@H](CN[CH]CN[C@H](CN[C@@H](CCC(=O)O)CN[CH]CN[C@H](CN[C@@H](CCCCN)CN[C@H](CNCCNCCN1CCC[C@H]1CN[C@@H](CO)CN[C@@H](CO)CNCCN[CH]CN1CCC[C@H]1CN1CCC[C@H]1CN1CCC[C@H]1CN[C@H](CN)CO)CC(N)=O)CC(C)C)[C@@H](C)CC)CC(C)C	Exendin-4 (Acetate)	['Exendin-4 (Acetate)', 'CID 137699196', '914454-01-6', 'Exenatide (acetate)', 'Exendin-4 (Acetate)', 'Exendin-4 (acetate)', '914454-01-6']	1476.281296	-1.855039999999939	missing	mcebio	pluskal_mce_1D1_P16_id
XRDVXQQZLHVEQZ-UHFFFAOYSA-N	XRDVXQQZLHVEQZ	O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cn2ccnc2cc1	O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cn2ccnc2cc1	GNE-617	['GNE-617', '1362154-70-8', 'GNE 617', 'N-{4-[(3,5-Difluorophenyl)sulfonyl]benzyl}imidazo[1,2-A]pyridine-6-Carboxamide', 'CHEMBL2420629', 'N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide', 'N-(4-((3,5-difluorophenyl)sulfonyl)benzyl)imidazo[1,2-a]pyridine-6-carboxamide', 'GNE617', 'SCHEMBL12468183', 'GNE617;GNE 617', '4o28', 'BCP20092', 'EX-A2304', 'BDBM50438936', 'NSC779407', 's6629', 'AKOS030526453', 'CS-1695', 'NSC-779407', 'NCGC00378624-01', 'AC-35459', 'BS-15263', 'HY-15766', 'C72455', 'A911828', 'Q27452357', 'N-[[4-[(3,5-Difluorophenyl)sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide', 'N-{[4-(3,5-difluorobenzenesulfonyl)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide', 'N-[4-[(3,5-Difluorophenyl)sulfonyl]benzyl]imidazo[1,2-a]pyridine-6-carboxamide', '2070014-99-0', 'GNE-617 (hydrochloride)', 'GNE-617 hydrochloride', 'HY-15766A', 'CS-1939', 'MS-28535', 'F84988', 'GNE-617 hydrochloride (1362154-70-8 free base)', 'N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;hydrochloride', 'GNE-617', 'GNE-617 (hydrochloride)', '2070014-99-0']	427.080219	2.835650000000001	both	mcebio	pluskal_mce_1D1_P16_id
APGDTXUMTIZLCJ-CGVGKPPMSA-N	APGDTXUMTIZLCJ	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	PREDNISOLONE HEMISUCCINATE	['PREDNISOLONE HEMISUCCINATE', '2920-86-7', 'prednisolone succinate', 'Prednisolone 21-hemisuccinate', 'Prednisolut', 'Prednisolone (hemisuccinate)', 'Prednisolone bisuccinate', 'Prednisolone 21-succinate', 'Prednisolone hydrogen succinate', 'Prednisolone 21-(hydrogen succinate)', '(+)-prednisolone hemisuccinate', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11beta)-', 'DTXSID1048964', 'Prednisolone hemisuccinate [USP]', 'G7080T74ON', 'Prednisolonbisuccinat', 'NSC-759137', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(hydrogen succinate)', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid', 'Prednisolone hemisuccinate (USP)', 'Prednisolonbisuccinat [German]', 'UNII-G7080T74ON', 'NCGC00183124-01', 'EINECS 220-861-8', 'Prednisolonhemisuccinat', 'prednisolone-hemisuccinate', 'SCHEMBL139689', 'CHEMBL485659', 'Prednisolone succinate (JP17)', 'DTXCID8028890', 'APGDTXUMTIZLCJ-CGVGKPPMSA-N', 'CHEBI:135745', 'Delta(1)-hydrocortisone succinate', 'HY-B1087', 'PREDNISOLONE SUCCINATE [JAN]', 'Tox21_113404', '11beta,17alpha,21-Trihydroxy-1,4-pregnadiene-3,20-dione 21-hemisuccinate', 'AKOS015969753', 'CS-4654', 'DB14633', 'NSC 759137', 'NCGC00485231-01', 'AS-77102', 'Delta(1)-hydrocortisone 21-hemisuccinate', 'CAS-2920-86-7', 'PREDNISOLONE HEMISUCCINATE [USP-RS]', 'PREDNISOLONE HEMISUCCINATE [WHO-DD]', 'NS00083392', 'D02156', 'PREDNISOLONE HYDROGEN SUCCINATE [MART.]', 'A819810', 'PREDNISOLONE HEMISUCCINATE [USP MONOGRAPH]', 'J-017431', 'Q27278862', 'METHYLPREDNISOLONE HYDROGEN SUCCINATE IMPURITY E [EP IMPURITY]', '(11beta)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione', '4-[(11beta,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid', 'Prednisolone hemisuccinate, United States Pharmacopeia (USP) Reference Standard', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-(hydrogen succinate)', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11-beta)-', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11ss)-', 'Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11beta)-', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-4-oxidanylidene-butanoic acid', 'PREGNA-1,4-DIENE-3,20-DIONE,21-(3-CARBOXY-1-OXOPROPOXY)-11,17-DIHYDROXY-, (11.BETA.)-', 'PREDNISOLONE HEMISUCCINATE', 'Prednisolone (hemisuccinate)', '2920-86-7']	460.209718	1.9733	both	mcebio	pluskal_mce_1D1_P16_id
ONWXNHPOAGOMTG-UHFFFAOYSA-N	ONWXNHPOAGOMTG	CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	suxibuzone	['suxibuzone', '27470-51-5', 'Calibene', 'Suxibuzona', 'Suxibuzonum', 'Solurol', 'Flogos', '4-Hydroxymethylbutazolidine hemisuccinate', '4-((4-Butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy)-4-oxobutanoic acid', 'AE-17', '4-Butyl-4-hydroxymethyl-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinate', 'CHEBI:32173', '4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid', 'NSC-757866', '86TDZ5WP2B', '4-Butyl-4-(hydroxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinate (ester)', 'DTXSID6021296', 'Succinic acid, monoester with 4-butyl-4-(hydroxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione', 'NCGC00016799-01', 'Aflogan', 'Flamilon', 'Alfide', 'CAS-27470-51-5', '3,5-Pyrazolidinedione, 4-butyl-4-(hydroxymethyl)-1,2-diphenyl-, hydrogen succinate (ester)', 'DTXCID601296', 'Suxibuzonum [INN-Latin]', 'Suxibuzona [INN-Spanish]', 'Butanedioic acid, mono((4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl) ester', 'Butanedioic acid, mono[(4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl] ester', '4-BUTYL-4-[HYDROXYMETHYL]-1,2-DIPHENYL-3,5-PYRAZOLIDINEDIONE HYDROGEN SUCCINATE [ESTER]', 'AE 17', 'SR-01000841241', 'EINECS 248-477-6', 'UNII-86TDZ5WP2B', 'BRN 0904563', 'Suxibuzon', 'Suxibuzone [INN:BAN:JAN]', 'Prestwick_113', 'Spectrum_000321', 'Suxibuzone (JAN/INN)', 'SUXIBUZONE [INN]', 'SUXIBUZONE [JAN]', 'Prestwick0_000658', 'Prestwick1_000658', 'Prestwick2_000658', 'Prestwick3_000658', 'Spectrum2_000966', 'Spectrum3_000664', 'Spectrum4_000433', 'Spectrum5_001113', 'Epitope ID:124941', '4-Butyl-4-(beta-carboxypropionyl-oxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione', 'SUXIBUZONE [MART.]', '3-((4-Butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methoxycarbonyl)propionsaeure', 'SUXIBUZONE [WHO-DD]', 'SCHEMBL25810', 'BSPBio_000695', 'BSPBio_002327', 'KBioGR_000786', 'KBioSS_000801', 'MLS002153938', 'DivK1c_000171', 'SPECTRUM1501157', 'SPBio_000971', 'SPBio_002616', 'BPBio1_000765', 'CHEMBL1414320', 'SUXIBUZONE [EP IMPURITY]', 'HMS500I13', 'KBio1_000171', 'KBio2_000801', 'KBio2_003369', 'KBio2_005937', 'KBio3_001547', 'BRD5826', 'SUXIBUZONE [EP MONOGRAPH]', 'NINDS_000171', 'ONWXNHPOAGOMTG-UHFFFAOYSA-N', 'HMS1570C17', 'HMS1923I17', 'HMS2097C17', 'HMS2232E17', 'HMS3371A12', 'HMS3714C17', 'Pharmakon1600-01501157', 'BRD-5826', 'HY-B1079', 'Tox21_110615', 'Tox21_202352', 'Tox21_302778', 'CCG-40180', 'NSC757866', 'AKOS024374988', 'Tox21_110615_1', 'CS-4635', 'DB13232', 'NSC 757866', '4-{[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]oxy}-4-oxobutanoic acid', '4-BUTYL-4-[HYDROXYMETHYL]-1,2-DIPHENYL-3,5-PYRAZOLIDINEDIONEHYDROGENSUCCINATE[ESTER]', 'IDI1_000171', 'NCGC00016799-02', 'NCGC00016799-03', 'NCGC00016799-04', 'NCGC00016799-05', 'NCGC00016799-06', 'NCGC00016799-08', 'NCGC00095261-01', 'NCGC00095261-02', 'NCGC00095261-03', 'NCGC00095261-04', 'NCGC00256470-01', 'NCGC00259901-01', 'MS-27855', 'SMR001233279', 'SBI-0051667.P002', 'AB00052229', 'FT-0630533', 'NS00008152', 'D01289', 'F85232', 'AB00052229_08', 'AB00052229_09', 'A936730', 'J-016775', 'Q7650623', 'SR-01000841241-2', 'SR-01000841241-3', 'BRD-K78815826-001-05-4', 'BRD-K78815826-001-08-8', 'Suxibuzone, European Pharmacopoeia (EP) Reference Standard', '4-[(4-Butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methoxy]-4-oxobutanoic acid', '4-Butyl-4-(.beta.-carboxypropionyl-oxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione', 'Suxibuzone; 4-[(4-Butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid', 'DB-047228', 'suxibuzone', 'Suxibuzone', '27470-51-5']	438.179087	2.804780000000001	both	mcebio	pluskal_mce_1D1_P16_id
LLJFMFZYVVLQKT-UHFFFAOYSA-N	LLJFMFZYVVLQKT	COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O	COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O	Gliquidone	['Gliquidone', '33342-05-1', 'Glurenorm', 'Beglynor', 'Gliquidonum', 'ARDF 26', 'Gliquidone (INN)', 'ARDF-26', '1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea', 'MFCD00631870', 'C7C2QDD75P', 'N-(Cyclohexylcarbamoyl)-4-(2-(7-methoxy-4,4-dimethyl-1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)benzenesulfonamide', 'DTXSID4023096', 'NCGC00016819-01', 'Gliquidona', 'GLIQUIDONE [INN]', 'CAS-33342-05-1', 'Gliquidonum [INN-Latin]', '1-cyclohexyl-3-({4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzene}sulfonyl)urea', 'Gliquidona [INN-Spanish]', 'DTXCID403096', 'ARDF 26 SE', 'AR-DF 26', 'Glurenorm (TN)', 'SMR000685793', 'Gliquidone [INN:BAN]', 'EINECS 251-463-2', 'UNII-C7C2QDD75P', 'BRN 1559726', 'Gliquidon', 'Gliquidone,(S)', 'Benzenesulfonamide, N-[(cyclohexylamino)carbonyl]-4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]-; AR-DF 26; ARDF 26SE; Beglynor; Gliquidone; Glurenorm', 'Gliquidone, 98%', '3-Cyclohexyl-1-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-isoquinolin-2-yl)ethyl]phenyl]sulfonyl-urea', 'GLIQUIDONE [MI]', 'Prestwick0_000991', 'Prestwick1_000991', 'Prestwick2_000991', 'Prestwick3_000991', 'GLIQUIDONE [MART.]', 'GLIQUIDONE [WHO-DD]', 'Oprea1_069443', 'SCHEMBL37769', 'BSPBio_001081', '1-Cyclohexyl-3-((p-(2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolyl)ethyl)phenyl)sulfonyl)urea', '1-Cyclohexyl-3-(p-beta-(4,4-dimethyl-2-methoxy-1,3-(2H,4H)-isoquinolinedione-2-yl)phenethyl)sulfonylurea', 'Benzenesulfonamide, N-((cyclohexylamino)carbonyl)-4-(2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl)-', 'MLS000881123', 'MLS000881174', 'MLS002154087', 'SPBio_002972', 'BPBio1_001191', 'CHEMBL383634', 'SCHEMBL26496471', 'CHEBI:93416', 'LLJFMFZYVVLQKT-UHFFFAOYSA-N', 'HMS1571G03', 'HMS2098G03', 'HMS2964J06', 'HMS3652O05', 'HMS3715G03', 'BCP11927', 'HY-B1114', '-2(1H)-yl)ethyl)benzenesulfonamide', 'Tox21_110629', 'BDBM50248247', 'AKOS001037880', 'Tox21_110629_1', 'CCG-220991', 'CS-4646', 'DB01251', 'KS-5239', 'NCGC00016819-02', 'NCGC00016819-03', 'NCGC00016819-05', 'NCGC00016819-06', 'NCGC00179315-01', 'AC-23356', 'N-[(cyclohexylamino)carbonyl]-4-{2-[4,4-dimethyl-7-(methyloxy)-1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl]ethyl}benzenesulfonamide', 'N-(cyclohexylcarbamoyl)-4-(2-(7-methoxy-', 'AB00513989', 'G0332', 'NS00007815', 'S3151', 'SW197285-3', 'D02430', 'EN300-708770', 'T72318', '4,4-dimethyl-1,3-dioxo-3,4-dihydroisoquinolin', 'AB00513989_07', 'A821736', 'SR-01000833866', 'J-019153', 'Q5569924', 'SR-01000833866-2', 'BRD-K80396088-001-03-9', 'Z56785257', '1-CYCLOHEXYL-3-(((P-(2-(3,4-DIHYDRO-7-METHOXY-4,4-DIMETHYL-1,3-DIOXO-2(1H)-ISOQUINOLYL)ETHYL)PHENYL)SULFONYL)UREA', '1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-2-isoquinolinyl)ethyl]phenyl]sulfonylurea', '1-Cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-2-isoquinolyl)ethyl]phenyl]sulfonyl-urea;Gliquidone', '1-cyclohexyl-3-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonyl}urea', '3-cyclohexyl-1-({4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzene}sulfonyl)urea', 'N-[(cyclohexylamino)carbonyl]-4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2(1h)-yl)ethyl]benzenesulfonamide', 'N-cyclohexylcarbamoyl-4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4- tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonamide', 'ACT06290', 'FT-0630570', 'Gliquidone', 'Gliquidone', '33342-05-1']	527.209007	2.783950000000001	both	mcebio	pluskal_mce_1D1_P16_id
ZRWPUFFVAOMMNM-UHFFFAOYSA-N	ZRWPUFFVAOMMNM	O=C1C=C2C(=CCOC2O)O1	O=C1C=C2C(=CCOC2O)O1	patulin	['patulin', '149-29-1', 'Clavacin', 'Clavatin', 'Expansin', 'Patuline', 'Expansine', 'Claviformin', 'Claviform', 'Clairformin', 'Leucopin', 'Terinin', 'Gigantin', 'Mycoin', 'Mycoin C3', 'Penicidin', 'Tercinin', 'Mycoine C3', 'Mycosin', 'Penatin', 'Mycoin C', '4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one', '4H-Furo[3,2-c]pyran-2(6H)-one, 4-hydroxy-', '4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one', 'Sch-351633', 'NSC 8120', 'NSC 32951', '4-Hydroxy-4H-furo(3,2-C)pyran-2(6H)-one', '4H-Furo(3,2-c)pyran-2(6H)-one, 4-hydroxy-', '(2,4-Dihydroxy-2H-pyran-3(6H)-ylidene)acetic acid, 3,4-lactone', '4,6-Dihydro-4-hydroxy-2H-furo(3,2-c)pyran-2-one', 'NSC8120', 'NSC32951', 'MFCD00005858', 'SCH 351633', '(2,4-Dihydroxy-2H-pyran-3(6H)-ylidene)acetic acid-3,4-lactone', 'Acetic acid, (2,4-dihydroxy-2H-pyran-3(6H)-ylidene)-, 3,4-lactone', '95X2BV4W8R', 'CHEMBL294018', 'CHEBI:74926', 'NSC-8120', '4,6-dihydro-4-hydroxy-2H-furo[3,2-c]pyran-2-one', 'NSC-32951', 'Patulin 100 microg/mL in Acetonitrile', '(2, 3,4-lactone', '4-Hydroxy-4,6-dihydrofuro[4,5-c]pyran-2-one', '4H-Furo[3, 4-hydroxy-', '4-hydroxy-4,6-dihydro-2H-furo[3,2-c]pyran-2-one', '2,.alpha.-acetic acid, 3,4-lactone', 'WLN: T56 BOV GO IU & TJ FQ', '247172-18-5', 'CCRIS 4940', 'HSDB 3522', 'SR-05000002238', 'EINECS 205-735-2', 'BRN 0149675', 'UNII-95X2BV4W8R', 'Clavicin', 'Clavitin', 'Expansion', '2H-Pyran-.delta.(sup 3(6H), 2,4-dihydroxy-, 3,4-lactone', 'Acetic acid,4-dihydroxy-2H-pyran-3(6H)-ylidene)-, 3,4-lactone', 'Gigantic acid?', '4H-Furo(3,3-c)pyran-2(6H)-one, 4-hydroxy-', 'Clavacin; Expansin', 'DL-PATULIN', '520 - Patulin', 'Spectrum_000015', 'starbld0009637', 'Antibiotic YS 1649', 'PATULIN [HSDB]', 'PATULIN [IARC]', 'PATULIN [MI]', '2,4-Dihydroxy-2H-pyran-delta-3(6H),alpha-acetic acid-3,4-lactone', 'Spectrum3_000796', 'Spectrum4_000753', 'Spectrum5_001659', 'PATULIN 13C3', '2H-Pyran-delta(sup 3(6H),alpha)-acetic acid, 2,4-dihydroxy-, 3,4-lactone', 'Antibiotic Sch 351633', 'Patulin, reference material', 'Neuro_000008', 'Clairformin;Patuline;Clavatin', 'SCHEMBL29056', 'BSPBio_002532', 'KBioGR_001106', 'KBioSS_000355', '5-18-03-00005 (Beilstein Handbook Reference)', 'DivK1c_000438', 'SPECTRUM1503904', 'MEGxm0_000442', 'DTXSID2021101', 'ACon1_002106', 'HMS501F20', 'KBio1_000438', 'KBio2_000355', 'KBio2_002923', 'KBio2_005491', 'KBio3_001752', 'NINDS_000438', 'HMS1923M19', 'Patulin, >=98.0% (HPLC)', 'BCP29227', 'EX-A5478', 'HY-N6779', 'BDBM50158841', 'AKOS015904103', '1ST7008', 'BS-1260', 'CCG-208451', 'DB15586', 'YS 1649', 'IDI1_000438', 'SMP1_000230', 'NCGC00095272-01', 'NCGC00095272-02', 'NCGC00095272-03', 'NCGC00095272-04', 'NCGC00095272-05', '1ST7008-100A', 'NCI60_041782', '4-Hydroxy-4H,6H-furo[3,2-c]pyran-2-one', 'CS-0083018', 'FT-0631849', 'FT-0673527', 'NS00011821', 'Patulin Solution in Acetonitrile, 100ug/mL', '4-Hydroxy-4H-Furo(3,3-c)pyran-2(6H)-one', 'A12069', '4-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one', 'Q414526', 'J-008576', 'SR-05000002238-2', 'SR-05000002238-3', '2,4-Dihydroxy-2H-pyran-alpha -acetic acid, 3, 4-lactone', '4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one, 9CI, 8CI', '(+/-)-4-HYDROXY-4H-FURO(3,2-C)PYRAN-2(6H)-ONE', '2H-Pyran-.delta.(sup 3(6H), 2,4-dihydroxy-,3,4-lactone', '2H-Pyran-alpha )-acetic acid, 2, 4-dihydroxy-,3,4-lactone', '2H-Pyran-alpha )-acetic acid, 2,4-dihydroxy-, 3,4-lactone', '2,4-Dihydroxy-2H-pyran-.delta.-3(6H),.alpha.-acetic acid, 3,4-lactone', '2H-Pyran-.delta.(3(6H),.alpha.)-acetic acid, 2,4-dihydroxy-,3,4-lactone', 'Patulin-[13C3]', 'DB-042987', 'patulin', 'Patulin', '149-29-1']	154.026609	-0.2979000000000001	missing	mcebio	pluskal_mce_1D1_P16_id
IMHZCCZYPHJVMS-UHFFFAOYSA-N	IMHZCCZYPHJVMS	Cc1c(-c2cc(F)c(O)cc2)n2ccnc(NCc3cc(S(C)(=O)=O)ccc3)c2n1	Cc1c(-c2cc(F)c(O)cc2)n2ccnc(NCc3cc(S(C)(=O)=O)ccc3)c2n1	1436383-95-7	['1436383-95-7', 'BF738735', '2-fluoro-4-(2-methyl-8-((3-(methylsulfonyl)benzyl)amino)imidazo[1,2-a]pyrazin-3-yl)phenol', 'CHEMBL2407818', '2-fluoro-4-[2-methyl-8-[(3-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol', 'C21H19FN4O3S', 'GLXC-25537', 'BDBM50492527', 'HY-U00426', 'MFCD31619316', 'AKOS040742416', 'SY125659', 'WS-01993', 'CS-0035356', 'W15611', '2-Fluoro-4-[2-methyl-8-[[3-(methylsulfonyl)benzyl]amino]-3-imidazo[1,2-a]pyrazinyl]phenol', '2-fluoro-4-(8-{[(3-methanesulfonylphenyl)methyl]amino}-2-methylimidazo[1,2-a]pyrazin-3-yl)phenol', 'BF 738735', '2-Fluoro-4-[2-methyl-8-[[[3-(methylsulfonyl)phenyl]methyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenol', '1436383-95-7', 'BF738735', '1436383-95-7']	426.11619	1.91034	both	mcebio	pluskal_mce_1D1_P16_id
JXSVIVRDWWRQRT-UYDOISQJSA-N	JXSVIVRDWWRQRT	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12	Asiatic acid	['Asiatic acid', '464-92-6', 'Dammarolic acid', 'NSC 166063', 'UNII-9PA5A687X5', 'CHEBI:2873', 'HSDB 7662', '9PA5A687X5', 'MFCD00238541', 'NSC-166063', 'CHEMBL404313', 'DTXSID901019207', 'Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2a,3b,4a)-', 'Asiantic acid', '(2alpha,3beta)-2,3,23-trihydroxyurs-12-en-28-oic acid', 'Asiaticacid', 'Urs-12en-28-oic acid, 2,3,23-trihydroxy-, (2alpha, 3beta, 4alpha)-', '2,3,23-trihydroxyurs-12-en-28-oic acid', 'Esculentic acid (Diplazium)', '2alpha,23-Dihydroxyursolic acid', 'Asiatic-acid', 'Asiatic acid, 97%', 'ASIATIC ACID [HSDB]', 'ASIATIC ACID [INCI]', '(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid', 'ASIATIC ACID [WHO-DD]', 'SCHEMBL3285999', 'Asiatic acid, analytical standard', 'DTXCID601477197', 'HY-N0194', 'BDBM50241487', 'AKOS007930256', 'Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2.alpha.,3.beta.,4.alpha.)-', 'CCG-208549', 'DB14054', 'NCGC00346584-02', 'NCGC00346584-03', 'A2475', 'CS-0007893', 'NS00013372', 'NS00099270', 'C08617', 'A936485', 'ASIATIC ACID (CONSTITUENT OF BANABA LEAF)', '2alpha,3beta,23-trihydroxyurs-12-en-28-oic acid', 'Q-100489', 'ASIATIC ACID (CONSTITUENT OF CENTELLA ASIATICA)', 'ASIATIC ACID (CONSTITUENT OF HOLY BASIL LEAF)', 'Asiatic acid, >=98% (HPLC), from Centella asiatica', 'BRD-K35079116-001-03-3', 'Q15478109', 'ASIATIC ACID (CONSTITUENT OF BANABA LEAF) [DSC]', 'ASIATIC ACID (CONSTITUENT OF HOLY BASIL LEAF) [DSC]', '(4alpha)-2alpha,3beta,23-trihydroxy-urs-12-en-28-oic acid', 'ASIATIC ACID (CONSTITUENT OF CENTELLA ASIATICA) [DSC]', '(2alpha,3beta,4alpha)-2,3,23-TRIHYDROXYURS-12-EN-28-OIC ACID', '(2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid', '(4I+/-)-a?I+/-,a?I(2),a?3-atrihydroxy-aurs-a?2-aen-a?8-aoic acid', 'Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,4alpha)-', '(2.ALPHA.,3.BETA.,4.ALPHA.)-2,3,23-TRIHYDROXYURS-12-EN-28-OIC ACID', '(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylicacid', '(1S,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', '(1S,2R,4aS,6aS,6bR,8aR,9R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid', '0AS', 'Asiatic acid', 'Asiatic acid', '464-92-6']	488.350175	5.0327000000000055	negative	mcebio	pluskal_mce_1D1_P16_id
WUOACPNHFRMFPN-UHFFFAOYSA-N	WUOACPNHFRMFPN	CC1=CCC(C(C)(C)O)CC1	CC1=CCC(C(C)(C)O)CC1	alpha-TERPINEOL	"['alpha-TERPINEOL', 'Terpineol', '98-55-5', '2-(4-methylcyclohex-3-en-1-yl)propan-2-ol', 'p-Menth-1-en-8-ol', '8000-41-7', 'dl-alpha-Terpineol', '1-p-Menthen-8-ol', 'Terpenol', 'Terpineol 350', '1-Menthene-8-ol', 'Terpineol schlechthin', 'CARVOMENTHENOL', '.alpha.-Terpineol', 'Terpilenol, alpha-', 'TERPINEOLS', 'FEMA No. 3045', 'FEMA Number 3045', '8006-39-1', 'alpha-Terpineol (natural)', '1-Methyl-4-isopropyl-1-cyclohexen-8-ol', '2-(4-Methyl-3-cyclohexenyl)-2-propanol', 'alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol', 'ALFA-TERPINEOL', 'alpha-Terpinenol', 'CCRIS 3204', 'HSDB 5316', '1-Methyl-4-isopropyl-1-cyclohexene-8-ol', 'EINECS 202-680-6', 'EINECS 219-448-5', 'NSC 21449', 'PC 593', 'UNII-21334LVV8W', 'BRN 1906604', 'DTXSID5026625', 'CHEBI:22469', 'AI3-00275', '21334LVV8W', 'MFCD00001557', 'NSC-21449', 'NSC-403665', 'DTXCID406625', 'MIL-350', '1-alpha-terpineol', 'EC 202-680-6', 'PC-593', '(1)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanol', 'NCGC00164431-01', 'DSSTox_CID_6625', '68797-63-7', 'DSSTox_RID_79596', 'DSSTox_GSID_40775', '3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-', 'Terpene alcohol', '-terpineol', 'alpha-Terpineol, analytical standard', 'Menth-1-en-8-ol', '2-(4-methylcyclohex-3-enyl)propan-2-ol', 'alpha-TERPINEOL (PROPYL METHYL-D3)', 'CAS-8000-41-7', '3-Cyclohexene-1-methanol,.alpha.4-trimethyl-', 'Caswell No. 823', 'TERPIN MONOHYDRATE IMPURITY A (EP IMPURITY)', 'TERPIN MONOHYDRATE IMPURITY A [EP IMPURITY]', '3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-', 'UNII-R53Q4ZWC99', 'Alfa_terpineol', 'MFCD00075926', 'alpha -Terpineol', 'DL a-terpineol', 'alphaTERPINEOL', 'Menthen-8-ol', 'EINECS 232-268-1', 'EPA Pesticide Chemical Code 067005', '1-p-Menthen-8-', '.ALPHA.TERPINEOL', 'TERPINEOL, ALPHA', '(+)-.alpha.-Terpineol', 'alpha-TERPINEOL (II)', '3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl-', 'EC 232-268-1', 'alpha-Terpineol, AldrichCPR', 'SCHEMBL28466', 'ALPHA-TERPINEOL [FCC]', '3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (S)-', 'ALPHA-TERPINEOL [HSDB]', 'CHEMBL449810', 'R53Q4ZWC99', '.ALPHA.-TERPINEOL [II]', '.ALPHA.-TERPINEOL [MI]', 'ALFA-TERPINEOL [WHO-DD]', '>80.0%(GC,sum of isomers)', '.ALPHA.-TERPINEOL [FHFI]', 'HY-N5142', 'NSC21449', 'Tox21_112118', 'Tox21_200112', 'Tox21_302298', 'c0669', 'MFCD00166983', 'NSC403665', '3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, sodium salt, (1S)-', 'AKOS015840815', 'alpha-Terpineol, 90%, technical grade', 'SB45068', 'CAS-98-55-5', 'USEPA/OPP Pesticide Code: 067003', 'NCGC00248528-01', 'NCGC00255464-01', 'NCGC00257666-01', 'SY117295', 'alpha-Terpineol 1000 microg/mL in Acetone', '+/--Terpineol 1000 microg/mL in n-Hexane', 'CS-0032554', 'FT-0622202', 'FT-0627680', 'FT-0698995', 'FT-0772029', 'NS00002240', 'T0022', 'T0984', '2-(4-methyl-1-cyclohex-3-enyl)-propan-2-ol', 'D70165', 'EN300-125883', '(1R)-a,a,4-trimethyl-3-cyclohexene-1-methanol', '(S)-2-(4-Methyl-3-cyclohexen-1-yl)-2-propanol', 'SR-01000944873', 'J-500272', 'SR-01000944873-1', 'W-100076', '3-cyclohexene-1-methanol, alpha, alpha, 4-trimethyl-', 'Q27109437', 'F0001-2319', ""Flavor and Extract Manufacturers' Association No. 3045"", 'Z1255427148', 'alpha-Terpineol, primary pharmaceutical reference standard', '3-CYCLOHEXENE-1-METHANOL, ALPHA., alpha, 4-TRIMETHYL-', '3-CYCLOHEXENE-1-METHANOL, ALPHA., .ALPHA., 4-TRIMETHYL-', '3-CYCLOHEXENE-1-METHYANOL, .ALPHA.,.ALPHA.,4-TRIMETHYL-, (S)-', '22347-88-2', 'Terpineol Normal', 'TERPINEOL OR', 'd-1-p-Menthen-8-ol', 'DB-059206', 'alpha-Terpineol 1000 microg/mL in n-Hexane', 'α-Terpineol', 'alpha-TERPINEOL', 'α-Terpineol', '98-55-5']"	154.135765	2.503700000000001	missing	mcebio	pluskal_mce_1D1_P16_id
SBVBJPHMDABKJV-PGCJWIIOSA-N	SBVBJPHMDABKJV	COc1c(O)ccc(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)Cc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1	Secoisolariciresinol diglucoside	"['Secoisolariciresinol diglucoside', '158932-33-3', '148244-82-0', 'Bmhb-diglc', '(R,R)-Secoisolariciresinol diglucoside', 'Secoisolarisiresinol diglucoside', 'T9281L29MV', 'UNII-T9281L29MV', 'Secoisolariciresinol diglycoside', 'Secoisolariciresinol-Diglucoside', 'DTXSID40432760', 'LGM2605', '2,3-Bis(3-methoxy-4-hydroxybenzyl)butane-1,4-diol 1,4-diglucoside', ""(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-(((2R,3R)-2,3-Bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diyl)bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)"", '(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'SDG', 'rac Secoisolariciresinol Diglucoside', '(2R,3R)-2,3-Bis((4-hydroxy-3-methoxyphenyl)methyl)-1,4-butanediyl bis-beta-D-glucopyranoside', 'C32H46O16', 'SecoisolariciresinolDiglucoside', '(R,R)-SDG; (R,R)-LGM2605', 'FlaxseedLigans(SDG)', '(R,R)-SDG', 'CHEMBL2425486', 'SCHEMBL16307898', 'Secoisolariciresinol Diglucoside?', 'DTXCID60383588', 'HY-N6937', 's3780', 'AKOS030573403', 'CCG-270376', 'AC-34917', 'MS-31118', '(R,R)-SECOISOLARICIRESINOLDIGLUCOSIDE', 'CS-0100998', 'E1451', 'Q4161320', '(2R,3R)-2,3-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-1,4-BUTANEDIYL BIS-.BETA.-D-GLUCOPYRANOSIDE', '.BETA.-D-GLUCOPYRANOSIDE, (2R,3R)-2,3-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-1,4-BUTANEDIYL BIS-', 'beta-D-GLUCOPYRANOSIDE, (2R,3R)-2,3-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-1,4-BUTANEDIYL BIS-', 'Secoisolariciresinol diglucoside', '(R,R)-Secoisolariciresinol diglucoside', '158932-33-3']"	686.278585	-4.193459999999986	both	mcebio	pluskal_mce_1D1_P16_id
HSPYGHDTVQJUDE-LURJTMIESA-N	HSPYGHDTVQJUDE	CC(=O)NC(CSC(C)=O)C(=O)O	CC(=O)N[C@@H](CSC(C)=O)C(=O)O	Dacisteine	['Dacisteine', '18725-37-6', 'N,S-Diacetyl-L-cysteine', 'N,S-Diacetylcysteine', '(R)-2-acetamido-3-(acetylthio)propanoic acid', 'Mucothiol', 'Dacisteine [INN]', 'WF970ATW3T', 'Dacisteine (INN)', 'N-Acetyl-L-cysteine, acetate (ester)', 'Dacisteina', 'Dacisteinum', 'Acetylcysteine Impurity D', 'Dacisteinum [Latin]', 'Dacisteina [Spanish]', 'UNII-WF970ATW3T', 'N,S-Diacetyl-L-cysteine; Acetylcysteine Imp. D (EP); Acetylcysteine Impurity D', 'Mucothiol (TN)', 'N,S-Diacetyl-', 'EINECS 242-537-5', 'DACISTEINE [WHO-DD]', 'SCHEMBL1814125', 'CHEMBL2106099', 'DTXSID00172034', 'CHEBI:134905', 'HSPYGHDTVQJUDE-LURJTMIESA-N', 'MFCD00152052', 'AKOS027420451', 'AS-78691', 'HY-121765', 'AM20090091', 'CS-0083259', 'NS00048799', 'ACETYLCYSTEINE IMPURITY D [EP IMPURITY]', 'D07773', 'H11942', 'A899481', '(2R)-3-(acetylsulfanyl)-2-acetamidopropanoic acid', 'Q27292608', '(2R)-2-acetamido-3-acetylsulfanylpropanoic acid', 'Dacisteine', 'Dacisteine', '18725-37-6']	205.040879	-0.1445999999999999	negative	mcebio	pluskal_mce_1D1_P17_id
CKLCWLSEYDDTCN-UHFFFAOYSA-N	CKLCWLSEYDDTCN	Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1	Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1	MYCi361	"['MYCi361', '2289690-31-7', ""6-((4-chlorobenzyl)oxy)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-ol"", '2-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methoxy]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol', 'SCHEMBL21786589', 'CKLCWLSEYDDTCN-UHFFFAOYSA-N', 'BCP34061', 'EX-A3659', 'MFCD32263412', 's8905', 'AKOS040733794', 'AC-32005', 'MS-30573', 'SY315429', 'HY-129600', 'CS-0106856', 'E73482', 'MYCi-361;MYCi 361;NUCC-0196361;NUCC 0196361;NUCC0196361', '6-[(4-Chlorobenzyl)oxy]-3-[1-methyl-3-(trifluoromethyl)-5-pyrazolyl]-3 inverted exclamation mark ,5 inverted exclamation mark -bis(trifluoromethyl)biphenyl-2-ol', ""6-[(4-chlorophenyl)methoxy]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-ol"", 'NUCC-0196361NUCC-0196361', 'NUCC-0196361', 'MYCi361', 'MYCi361', '2289690-31-7']"	594.075659	6.844800000000005	negative	mcebio	pluskal_mce_1D1_P17_id
FLJOFQUXYAWOPE-UHFFFAOYSA-N	FLJOFQUXYAWOPE	COCCOc1cc2ncnc(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c2c(F)c1	COCCOc1cc2ncnc(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c2c(F)c1	AZD3229	['AZD3229', '2248003-60-1', 'AZD-3229', 'N-[4-[[5-fluoro-7-(2-methoxyethoxy)-4-quinazolinyl]amino]phenyl]-4-(1-methylethyl)-1H-1,2,3-triazole-1-acetamide', '9ZGC48P3RV', 'CHEMBL4216473', '2248003-60-1 (free base)', '1H-1,2,3-Triazole-1-acetamide, N-(4-((5-fluoro-7-(2-methoxyethoxy)-4-quinazolinyl)amino)phenyl)-4-(1-methylethyl)-', 'N-(4-((5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl)amino)phenyl)-2-(4-(propan-2-yl)-1H-(1,2,3)triazol-1-yl)acetamide', 'N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide', 'N-{4-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-2-[4-(propan-2-yl)-1H-1,2,3-triazol-1-yl]acetamide', 'N-(4-{[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-(4-isopropyl-1,2,3-triazol-1-yl)acetamide', 'NB003 FREE BASE', 'UNII-9ZGC48P3RV', 'NB-003 FREE BASE', 'SCHEMBL20546500', 'GTPL12703', 'TQP0910', 'EX-A2637', 'YPD00360', 'BDBM50459416', 'NSC813380', 's8780', 'AKOS037515681', 'NSC-813380', 'MS-28916', 'HY-112802', 'CS-0065717', 'G16506', 'F8H', 'N-(4-((5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl)amino)phenyl)-2-(4-isopropyl-1H-1,2,3-triazol-1-yl)acetamide', 'AZD3229', 'AZD3229', '2248003-60-1']	479.208116	1.80393	both	mcebio	pluskal_mce_1D1_P17_id
BZTIJCSHNVZMES-UHFFFAOYSA-N	BZTIJCSHNVZMES	O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1	O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1	Osoresnontrine	['Osoresnontrine', 'BI-409306', '1189767-28-9', 'Osoresnontrine [INN]', 'BI 409306', 'O9OC34WOAY', 'SUB 166499', 'CHEMBL4206492', '1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one', '6-(Pyridin-2-ylmethyl)-1-(tetrahydro-2H-pyran-4-yl)-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', '4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-6-(2-pyridinylmethyl)-1-(tetrahydro-2H-pyran-4-yl)-', 'UNII-O9OC34WOAY', 'SCHEMBL7885817', 'OSORESNONTRINE [WHO-DD]', 'EX-A2733', 'BDBM50457396', 'AKOS040759436', 'AC-36258', 'MS-24536', 'HY-112831', 'BI 409306?', 'CS-0066455', 'S0039', 'D81249', '1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one', '6-(pyridin-2-ylmethyl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', 'MFCD31746892', 'Osoresnontrine', 'BI-409306', '1189767-28-9']	311.138225	1.81895	positive	mcebio	pluskal_mce_1D1_P17_id
XWXVKXXKKLBDDJ-UHFFFAOYSA-N	XWXVKXXKKLBDDJ	O=C1c2c(ccc(Cl)c2)OC2CCON12	O=C1c2c(ccc(Cl)c2)OC2CCON12	Seclazone	['Seclazone', '29050-11-1', 'W-2354', 'W 2354', 'NSC-294833', 'JW3UZ4I1A8', '2H,9H-ISOXAZOLO(3,2-b)(1,3)BENZOXAZIN-9-ONE, 3,3a-DIHYDRO-7-CHLORO-', 'NSC294833', 'W-2352', 'Seclazonum', 'Seclazona', 'Seclazone [USAN:INN]', 'Seclazonum [INN-Latin]', 'Seclazona [INN-Spanish]', '2H,9H-Isoxazolo(3,2-b)(1,3)benzoxazin-9-one, 7-chloro-3,3a-dihydro-', '2H,9H-Isoxazolo[3,2-b][1,3]benzoxazin-9-one, 7-chloro-3,3a-dihydro-', 'UNII-JW3UZ4I1A8', 'NSC 294833', 'BRN 1078684', 'SECLAZONE [INN]', 'Seclazone (USAN/INN)', 'SECLAZONE [USAN]', '3,3a-Dihydro-7-chloro-2H,9H-isoxazolo(3,2-b)(1,3)benzoxazin-9-one', '7-Chloro-3,3a-dihydro-2H,9H-isoxazolo(3,2-b)(1,3)benzoxazin-9-one', '7-chloro-3,3a-dihydro-2H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one', 'W 2352', 'SCHEMBL42938', 'CHEMBL2105593', 'DTXSID10865465', 'EX-A4408', 'AKOS027201110', 'MS-23274', 'HY-119517', 'CS-0068623', 'NS00126774', 'D05810', 'EN300-254363', 'Q27281717', 'Z1509534676', '2H,2-b][1,3]benzoxazin-9-one, 7-chloro-3,3a-dihydro-', '7-chloro-3,3a-dihydro-2H-isoxazolo[3,2-b][1,3]benzoxazin-9-one', '7-chloro-3,3a-dihydro-2H,9H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one', '11-chloro-2,6-dioxa-7-azatricyclo[7.4.0.0,3,7]trideca-1(13),9,11-trien-8-one', '11-chloro-2,6-dioxa-7-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-trien-8-one', 'Seclazone', 'Seclazone', '29050-11-1']	225.019271	1.3188799999999996	missing	mcebio	pluskal_mce_1D1_P17_id
FRASJONUBLZVQX-UHFFFAOYSA-N	FRASJONUBLZVQX	O=C1C=CC(=O)c2ccccc12	O=C1C=CC(=O)c2ccccc12	1,4-NAPHTHOQUINONE	['1,4-NAPHTHOQUINONE', '130-15-4', 'naphthalene-1,4-dione', '1,4-Naphthalenedione', 'p-Naphthoquinone', 'NAPHTHOQUINONE', 'alpha-Naphthoquinone', 'a-naphthoquinone', '1,4-Naphthylquinone', '1,4-Dihydro-1,4-diketonaphthalene', '1,4-Naphthaquinone', 'USAF CY-10', '1,4-Naftochinon', 'RCRA waste number U166', '1,4-dihydronaphthalene-1,4-dione', '.alpha.-Naphthoquinone', 'NSC 9583', 'RBF5ZU7R7K', 'CHEMBL55934', 'NQ-1', 'DTXSID5040704', 'CHEBI:27418', 'NSC9583', 'NSC-9583', 'MFCD00001676', '1,4-Naftochinon [Czech]', '1,4 naphthoquinone', 'CCRIS 5424', '1,4-naphtho-quinone', 'HSDB 2037', 'Naphthoquinone, 1,4-', 'EINECS 204-977-6', 'UNII-RBF5ZU7R7K', 'RCRA waste no. U166', 'napthoquinone', 'AI3-24292', 'naphthalene-1', 'Naphthoquinone #', 'Naphthoquinone 1', '1,4naphtaquinone', 'para-naphthoquinone', '1,4-naphtoquinone', '1,4-diketonaphthalene', '1,4-naphthalene-dione', 'Dithianon metabolite NQ', 'Spectrum2_000481', 'Spectrum3_000754', 'Spectrum4_001245', '1,4-naphtho-quinone, 3', 'WLN: L66 BV EVJ', 'SCHEMBL42139', '1,4-Naphthoquinone, 97%', 'BSPBio_002368', 'KBioGR_001770', 'MLS000069814', 'SPBio_000341', 'DTXCID3020704', 'BDBM24776', 'KBio3_001588', '1,4-NAPHTHOQUINONE [MI]', '1,4-NAPHTHOQUINONE [HSDB]', 'Tox21_303967', 'CCG-39519', 's9342', 'AKOS004907201', 'AKOS025243281', 'CS-W016206', 'FS-2704', 'HY-W015490', 'NCGC00164067-01', 'NCGC00164067-02', 'NCGC00357275-01', 'AC-34538', 'CAS-130-15-4', 'SMR000059173', 'FT-0606918', 'N0040', 'NS00014590', 'EN300-21246', 'C02617', 'D70977', '1,4-Naphthoquinone, purum, >=96.5% (HPLC)', 'Q161542', 'Q-200085', 'Z104494806', '1,4-Naphthoquinone, 97% (dry wt.), cont. up to 5% water', 'InChI=1/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6', 'STL146359', 'DB-005069', '1,4-NAPHTHOQUINONE', '1,4-Naphthoquinone', '130-15-4']	158.036779	1.5123799999999998	missing	mcebio	pluskal_mce_1D1_P17_id
MWIASLNTAGRGGA-WVJGRJQASA-N	MWIASLNTAGRGGA	Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(N)CCS(C)(=O)=O)C3(C)C)CC1	Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1	CHEMBL154668	['CHEMBL154668', '(2S)-2-amino-N-[(3S)-7,7-dimethyl-4-[[4-(2-methylphenyl)-1-piperazinyl]sulfonylmethyl]-3-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide', 'SCHEMBL12636892', 'CHEBI:91708', 'BDBM50559938', 'BRD-A43930669-003-01-0', 'Q27163526', '(2S)-2-Amino-N-[(2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide', '160312-62-9', 'L-368,899 hydrochloride', 'L-368899 HCl', '(2S)-2-Amino-N-[(2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide;hydrochloride', 'AKOS024457215', '(2S)-2-Amino-N-[(1S,2S,4R)-7,7-dimethyl-1-[[[4-(2-methylphenyl)-1-piperazinyl]sulfonyl]methyl]bicyclo[2.2.1]hept-2-yl]-4-(methylsulfonyl)butanamide', 'CHEMBL154668', 'L-368,899 hydrochloride', '160312-62-9']	554.259662	1.0846000000000036	both	mcebio	pluskal_mce_1D1_P17_id
IWMCPJZTADUIFX-UHFFFAOYSA-N	IWMCPJZTADUIFX	COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1	COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1	LRRK2-IN-1	['LRRK2-IN-1', '1234480-84-2', 'LRRK2IN1', 'LRRK2-IN1', '2-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one', '2-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)-amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', 'CHEMBL2012582', 'CHEBI:78413', '2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'BDBM50379529', '2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5,11-dimethyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', 'LRRK-2IN1', '4K4', '5,11-Dihydro-2-[[2-methoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'LRRK2-IN 1', 'LRRK2-TN-1', 'MLS003230940', 'LRRK2-IN-1?', 'SCHEMBL616761', 'GTPL9396', 'DTXSID70676751', 'EX-A644', 'BDBM482157', 'HMS3265O17', 'HMS3265O18', 'HMS3265P17', 'HMS3265P18', 'BCP14860', 's7584', 'AKOS024458067', 'CCG-270098', 'CS-0246', 'SB18523', 'NCGC00346807-01', 'NCGC00346807-04', 'AC-35378', 'AS-56177', 'HY-10875', 'SMR001913505', 'J-004944', 'BRD-K01436366-001-01-6', 'BRD-K01436366-001-14-9', 'Q27147815', '2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenylamino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '2-{2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'FT-0700139', 'LRRK2-IN-1', 'LRRK2-IN-1', '1234480-84-2']	570.306687	0.9638200000000026	positive	mcebio	pluskal_mce_1D1_P17_id
MOEHIWUXKDQZBL-UAKXSSHOSA-N	MOEHIWUXKDQZBL	[N-]=[N+]=NC1C(CO)OC(n2cc(F)c(N)nc2=O)C1O	[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1CO	3'-Azido-3'-deoxy-5-fluorocytidine	"[""3'-Azido-3'-deoxy-5-fluorocytidine"", '2095417-18-6', '4-amino-1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one', '4-amino-1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,2-dihydropyrimidin-2-one', 'AKOS040744143', 'MS-24073', 'PD102298', 'HY-111641', 'CS-0089195', 'G16054', ""3'-Azido-3'-deoxy-5-fluorocytidine"", ""3'-Azido-3'-deoxy-5-fluorocytidine"", '2095417-18-6']"	286.082581	-0.5866200000000001	negative	mcebio	pluskal_mce_1D1_P17_id
FLFGNMFWNBOBGE-FNNZEKJRSA-N	FLFGNMFWNBOBGE	CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	Elacytarabine	"['Elacytarabine', '188181-42-2', 'CP-4055', 'ELACYT', 'CP 4055', '101235-34-1', 'UNII-TA7WJG93AR', 'TA7WJG93AR', 'Elacytarabine [USAN:INN]', ""5/'-oleoyl cytarabine"", '[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate', 'P-4055', ""5'-O-(Elaidoyl) 1-beta-D-arabinofuranosylcytosine"", 'CP4055', '2(1H)-Pyrimidinone, 4-amino-1-(5-O-((9E)-1-oxo-9-octadecenyl)-beta-D-arabinofuranosyl)-', ""5'-Oleoyl cytarabine"", '((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl (E)-octadec-9-enoate', '(E)-((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl octadec-9-enoate.', ""5'-Oleyl-ara-C"", 'Elacytarabine [INN]', ""5'-Oleoyl cytosine arabinoside"", 'Elaidic acid-Cytarabine', 'CYTARABINE ELIADATE', 'Cytarabine-5a(2)-elaidate', 'Elacytarabine (USAN/INN)', 'ELACYTARABINE [USAN]', 'ELACYTARABINE [WHO-DD]', 'CHEMBL2105665', 'SCHEMBL15140172', 'CHEBI:177700', 'DTXSID601031218', 'EX-A3127', 'AKOS040741571', 'DB05494', 'HY-14941', 'CS-0003647', 'NS00071046', 'D09712', 'Q27289866', ""5'-O-(TRANS-9''-OCTADECENOYL)-1-SS-D-ARABINOFURANOSYL CYTOSINE"", '2(1H)-Pyrimidinone, 4-amino-1-(5-O-(1-oxo-9-octadecenyl)-beta-D-arabinofuranosyl)-, (Z)-', '2(1H)-PYRIMIDINONE, 4-AMINO-1-(5-O-((9E)-1-OXO-9-OCTADECEN-1-YL)-.BETA.-D-ARABINOFURANOSYL)-', '2(1H)-PYRIMIDINONE, 4-AMINO-1-(5-O-((9E)-1-OXO-9-OCTADECENYL)-.BETA.-D-ARABINOFURANOSYL)-', '4-AMINO-1-(5-O-((9E)-OCTADEC-9-ENOYL)-.BETA.-D-ARABINOFURANOSYL)PYRIMIDIN-2(1H)-ONE', ""Cytarabine-5'-elaidate"", 'J3.633.560B', 'Elacytarabine', 'Elacytarabine', '188181-42-2']"	507.330836	4.544680000000004	both	mcebio	pluskal_mce_1D1_P17_id
ZKMNUMMKYBVTFN-HNNXBMFYSA-N	ZKMNUMMKYBVTFN	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Ropivacaine	"['Ropivacaine', '84057-95-4', '(S)-Ropivacaine', 'Ropivacainum', 'Ropivacaina', 'Naropin', 'Ropivacaine [INN]', 'Ropivicaine', 'Noropine', 'Narop', 'Ropivacaina [Spanish]', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacainum [INN-Latin]', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacaina [INN-Spanish]', 'Ropivacaine base', 'UNII-7IO5LYA57N', '7IO5LYA57N', 'CHEBI:8890', 'TLC590', ""(-)-1-Propyl-2',6'-pipecoloxylidide"", 'TLC-590', ""1-propyl-2',6'-pipecoloxylidide"", '(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide', 'L-N-n-propylpipecolic acid-2,6-xylidide', 'LEA 103', ""(S)-(-)-1-propyl-2',6'-pipecoloxylidide"", 'DTXSID4040187', '(2S)-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine (INN)', 'MFCD00864425', ""(-)-1-Propyl-2',6'-dimethyl-2-piperidylcarboxyanilid"", 'LEA-103', 'S-Ropivacaine', 'Ropivacainum (INN-Latin)', 'Ropivacaina (INN-Spanish)', 'ROPIVACAINE (USP-RS)', 'ROPIVACAINE [USP-RS]', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE"", ""(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", 'LEA-103 HCl', '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE', 'Naropin (TN)', 'NCGC00164597-01', 'Ropivacaine [INN:BAN]', 'CHEBI:60802', 'N-n-propylpipecolic acid-2,6-xylidide', ""1 Propyl 2',6' pipecoloxylidide"", 'AL-381', 'ROPIVACAINE [MI]', ""1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2S)-', 'ROPIVACAINE [VANDF]', 'SCHEMBL33292', 'ROPIVACAINE [WHO-DD]', 'BIDD:GT0203', 'Narop; Noropine; LEA-103', 'GTPL7602', 'CHEMBL1077896', 'DTXCID2020187', 'N01BB09', 'ZKMNUMMKYBVTFN-HNNXBMFYSA-N', 'HY-B0563', 's5504', 'AKOS017343283', 'CCG-267197', 'DB00296', 'AS-35173', 'CS-0009514', 'NS00001426', 'R0251', 'C07532', 'D08490', 'AB00698466-07', 'AB00698466_10', 'EN300-7436767', 'A840710', 'Q279504', 'Q-201677', 'Z2235811359', '(s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine hydrochloride', '98717-15-8', 'BBL102321', 'STL556120', 'Ropivacaine (hydrochloride)', 'ROPIVACAINE HCl', 'Ropivacaine monohydrochloride', 'DTXSID2048379', '35504LBE2T', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrochloride', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-,monohydrochloride, (2S)-', 'DTXCID2028353', '(S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride', 'CHEBI:60803', 'CAS-98717-15-8', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride', '(S)-Ropivacaine hydrochloride', '(S)-ropivacaine hydrochloride (anhydrous)', 'UNII-35504LBE2T', 'MLS001401363', 'SCHEMBL236432', 'CHEMBL1889140', 'HY-B0563B', 'Phosphocholine (chloride calcium)', 'ACT04747', 'Phosphorylcholine (chloride calcium)', 'Tox21_112221', 'MFCD02102164', 's4058', 'ROPIVACAINE HYDROCHLORIDE [MI]', 'AKOS015900322', 'Tox21_112221_1', 'CCG-101108', 'KS-5134', 'NC00358', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, (S)-', 'NCGC00164597-02', 'ROPIVACAINE HYDROCHLORIDE [MART.]', 'N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide; hydron; chloride', 'ROPIVACAINE HYDROCHLORIDE [WHO-DD]', 'ROPIVACAINE HYDROCHLORIDE ANHYDROUS', 'SMR000469137', 'CS-0013146', 'SW197738-2', 'F19623', 'EN300-18608390', 'Q-201678', 'Q27128599', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE HYDROCHLORIDE"", '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE HYDROCHLORIDE', 'Ropivacaine', 'Ropivacaine (hydrochloride)', '98717-15-8']"	274.204513	3.0164100000000014	positive	mcebio	pluskal_mce_1D1_P18_id
HJORMJIFDVBMOB-GFCCVEGCSA-N	HJORMJIFDVBMOB	COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1	COc1c(OC2CCCC2)cc([C@H]2CNC(=O)C2)cc1	(S)-(+)-rolipram	['(S)-(+)-rolipram', '85416-73-5', 'S-(+)-Rolipram', '(S)-ROLIPRAM', 'S- (+)-Rolipram', '(+)-rolipram', '(4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2-ONE', '(S)-4-(3-(cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one', 'Rolipram, (+)-', '(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one', 'H6G4VMQ24K', 'CHEMBL325795', 'CHEBI:59540', '2-Pyrrolidinone, 4-(3-(cyclopentyloxy)-4-methoxyphenyl)-, (4S)-', 'UNII-H6G4VMQ24K', '(4S)-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-pyrrolidin-2-one', 'S-rolipram', '1oyn', '1xn0', 'ROLIPRAM, (S)-', 'MLS006011228', '(+)-Rolipram;(S)-Rolipram', 'SCHEMBL5321568', 'AMY6779', 'DTXSID30234634', 'HJORMJIFDVBMOB-GFCCVEGCSA-N', 'HMS3267P21', 'HMS3412I08', 'HMS3676I08', 'HMS3884B09', 'HY-B0392', 'BDBM50042056', 'HB2897', 'MFCD03093861', 's2127', 'AKOS024456541', 'CCG-267201', 'DB03606', 'NCGC00381709-02', 'NCGC00381709-04', 'AS-56538', 'SMR004702988', 'BCP0726000229', 'NS00099338', 'R0183', 'SW219244-1', 'F13078', 'AB01274743-01', 'AB01274743_02', 'A923531', 'BRD-K65856711-001-01-0', 'Q27094526', '(4S)-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2 -one', '(S)-(+)-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one', '(4S)-4-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)-2-PYRROLIDINONE', '2-PYRROLIDINONE, 4-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)-, (S)-', 'C16H21NO3', '(+)-Rolipram; (S)-Rolipram', '(S)-(+)-rolipram', '(S)-(+)-Rolipram', '85416-73-5']	275.152144	1.64057	missing	mcebio	pluskal_mce_1D1_P18_id
WKGXYQFOCVYPAC-UHFFFAOYSA-N	WKGXYQFOCVYPAC	NC(=O)OCC(COC(N)=O)c1ccccc1	NC(=O)OCC(COC(N)=O)c1ccccc1	felbamate	['felbamate', '25451-15-4', 'Felbatol', '2-Phenylpropane-1,3-diyl dicarbamate', '2-Phenyl-1,3-propanediol dicarbamate', 'Felbamyl', 'Taloxa', 'Felbamatum', 'Felbamato', 'W-554', '1,3-Propanediol, 2-phenyl-, dicarbamate', 'Felbamatum [Latin]', 'ADD-03055', 'carbamic acid 2-phenyltrimethylene ester', 'W 554', 'CHEBI:4995', 'Carbamic acid, 2-phenyltrimethylene ester', 'EINECS 247-001-4', 'UNII-X72RBB02N8', 'NSC-759866', 'BRN 3345236', 'X72RBB02N8', 'DTXSID9023041', 'HSDB 7525', '3-(carbamoyloxy)-2-phenylpropyl carbamate', '2-Phenyl-1,3-propanediol 1,3-dicarbamate', 'MLS000028465', 'DTXCID903041', '4-06-00-05993 (Beilstein Handbook Reference)', 'Carbamic acid 3-carbamoyloxy-2-phenyl-propyl ester', 'Felbamatum (Latin)', '(3-carbamoyloxy-1,1,3,3-tetradeuterio-2-phenylpropyl) carbamate', 'MFCD00865296', 'NSC 759866', 'NCGC00015429-08', 'W-554;ADD-03055', 'Felbamato [Spanish]', 'SMR000058448', 'FELBAMATE (MART.)', 'FELBAMATE [MART.]', 'FELBAMATE (USP-RS)', 'FELBAMATE [USP-RS]', 'Felbamate [USAN:INN]', 'FELBAMATE (USP MONOGRAPH)', 'FELBAMATE [USP MONOGRAPH]', '(3-carbamoyloxy-2-phenylpropyl) carbamate', 'Felbatol (TN)', 'CAS-25451-15-4', 'SR-01000000089', 'ADD 03055', '2 Phenyl 1,3 propanediol dicarbamate', 'Felbamate (USPINN)', 'Tocris-0869', 'FELBAMATE [INN]', 'FELBAMATE [MI]', 'FELBAMATE [HSDB]', 'FELBAMATE [USAN]', 'Opera_ID_1738', 'Prestwick0_000919', 'FELBAMATE [VANDF]', 'Lopac-F-0778', 'Biomol-NT_000203', 'F 0778', 'FELBAMATE [WHO-DD]', 'CHEMBL1094', 'Lopac0_000524', 'SCHEMBL34947', 'MLS001077299', 'BIDD:GT0463', 'BPBio1_001258', 'GTPL5473', 'FELBAMATE [ORANGE BOOK]', 'EX-A591', 'N03AX10', 'HMS2093P19', 'HMS2234H06', 'HMS3261J09', 'HMS3266L12', 'HMS3370I06', 'HMS3411P21', 'HMS3657I11', 'HMS3675P21', 'HMS3715D20', 'HMS3884E11', 'Pharmakon1600-01505600', 'BCP27941', 'HY-B0184', 'Tox21_110145', 'Tox21_302368', 'Tox21_500524', '2-Phenyl-1,3-propanedioldicarbamate', 'BDBM50088430', 'NSC759866', 's1330', 'AKOS015895100', 'Tox21_110145_1', 'AC-8197', 'CCG-204614', 'CS-2068', 'DB00949', 'KS-1171', 'LP00524', 'SDCCGSBI-0050507.P003', 'NCGC00015429-01', 'NCGC00015429-02', 'NCGC00015429-03', 'NCGC00015429-04', 'NCGC00015429-05', 'NCGC00015429-06', 'NCGC00015429-07', 'NCGC00015429-09', 'NCGC00015429-10', 'NCGC00015429-11', 'NCGC00015429-14', 'NCGC00015429-24', 'NCGC00023092-02', 'NCGC00023092-04', 'NCGC00023092-05', 'NCGC00023092-06', 'NCGC00255275-01', 'NCGC00261209-01', 'SBI-0050507.P002', 'AE2 - Newer Anti-epileptic drug mixtures 2', 'EU-0100524', 'NS00010360', 'SW197633-2', '(3-aminocarbonyloxy-2-phenyl-propyl) carbamate', 'C07501', 'D00536', 'EN300-119542', 'AB00382985-18', 'AB00382985_19', 'A817858', 'Q421301', 'carbamic acid (3-carbamoyloxy-2-phenylpropyl) ester', 'Q-100326', 'SR-01000000089-2', 'SR-01000000089-4', 'SR-01000000089-7', 'BRD-K99107520-001-01-9', 'BRD-K99107520-001-09-2', 'BRD-K99107520-001-18-3', 'Z1521554005', 'Felbamate, United States Pharmacopeia (USP) Reference Standard', 'FT-0630517', 'DB-046702', 'W-554; ADD-03055', 'felbamate', 'Felbamate', '25451-15-4']	238.095357	0.9060899999999992	positive	mcebio	pluskal_mce_1D1_P18_id
YPELFRMCRYSPKZ-UHFFFAOYSA-N	YPELFRMCRYSPKZ	CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1	CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1	Mosapride	['Mosapride', '112885-41-3', '4-amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)-2-morpholinyl)methyl)benzamide', 'Mosapride [INN]', 'Mosart', '4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide', '4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide', 'I8MFJ1C0BY', 'CHEMBL60889', 'Mosapride (INN)', '4-amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)morpholin-2-yl)methyl)benzamide', 'MFCD00867430', '4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide', 'Mosapride 100 microg/mL in Acetonitrile', 'C21H25ClFN3O3', 'UNII-I8MFJ1C0BY', 'Moza', '4-amino-5-chloro-2-ethoxy-N-[[4-(4-fluorobenzyl)-2-morpholinyl]methyl]benzamide', 'Mosart (TN)', 'MOSAPRIDE [MI]', 'MOSAPRIDE [WHO-DD]', 'SCHEMBL16417', 'GTPL242', 'MLS004774042', 'Mosapride citrate salt hydrate', 'cid_119583', 'DTXSID2048408', 'BDBM94630', 'CHEBI:94373', 'CHEBI:167204', 'YPELFRMCRYSPKZ-UHFFFAOYSA-N', 'HMS3886A05', 'BCP06695', 'HY-B0189', 'PDSP1_001757', 'PDSP2_001740', 's4839', 'AKOS005530698', 'AC-4523', 'CCG-268905', 'DB11675', 'DS-1071', '(+-)-4-Amino-5-chloro-2-ethoxy-N-((4-(p-fluorobenzyl)-2-morpholinyl)methyl)benzamide', 'NCGC00160527-02', 'NCGC00160527-05', 'SMR003500712', 'SY102307', 'D08236', 'Q68566', 'AB00698266-07', 'AB00698266_11', 'A802684', 'A802685', 'L000932', 'SR-01000763405', 'W-60401', 'J-002859', 'J-514393', 'Q-201413', 'SR-01000763405-4', '(- )-4-Amino-5-chloro-2-ethoxy-N-((4-(p-fluorobenzyl)-2-morpholinyl)methyl)-benzamide.', '4-Amino-5-chloro-2-ethoxy-N-[[4-(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide', '4-amino-5-chloro-2-ethoxy-N-[[4-(4-fluorobenzyl)morpholin-2-yl]methyl]benzamide;citric acid', '4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid', '4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide;Mosapride', '4-Amino-5-chloro-2-ethoxy-N-[4-(4-fluoro-benzyl)-morpholin-2-ylmethyl]-benzamide; citrate(AS-4370)', '4-azanyl-5-chloranyl-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide', '4-azanyl-5-chloranyl-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide;2-oxidanylpropane-1,2,3-tricarboxylic acid', '4-amino-5-chloro-2-ethoxy-N-{[4-(4-fluorobenzyl)morpholin-2-yl]methyl}benzamide', 'BBL010131', 'STK711184', 'DB-041129', 'FT-0631065', 'FT-0672540', '112885-42-4', 'Mosapride (citrate)', 'Mosapride citrate', 'Gasmotin', 'AS-4370', 'TAK-370', 'Rimopride citrate', '4-amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)morpholin-2-yl)methyl)benzamide 2-hydroxypropane-1,2,3-tricarboxylate', 'DTXSID7046207', 'Gasmot', 'MF497J489P', 'DTXCID5026207', '4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide citrate', 'CAS-112885-42-4', 'C21H25ClFN3O3.C6H8O7', 'UNII-MF497J489P', 'Gasmotin citrate', 'TAK-370 citrate', 'AS-4370 citrate', 'Mosapride citrate- Bio-X', '(+-)-4-Amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)-2-morpholinyl)methyl)benzamide citrate', 'MLS006011997', 'SCHEMBL258620', 'MOSAPRIDE CITRATE [MI]', 'TAK370', 'CHEMBL1733174', 'HY-B0189A', 'AMY8852', 'TAK 370', 'HMS2051P15', 'HMS2234K07', 'HMS3369K19', 'HMS3393P15', 'HMS3651O09', 'HMS3884E13', 'MOSAPRIDE CITRATE [WHO-DD]', 'BCP08880', 'Tox21_111874', 'HB1737', 'MFCD01666680', 'Mosapride citrate - Adooq Bioscience', 's1385', 'AKOS015895400', 'Tox21_111874_1', 'CCG-100966', 'CCG-270241', 'NC00216', 'NCGC00160527-03', 'AS-13388', 'Benzamide, 4-amino-5-chloro-2-ethoxy-N-((4-((4-fluorophenyl)methyl)-2-morpholinyl)methyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'BM164611', 'SW197596-2', 'D70344', 'A921736', 'Q27283985', '(+/-)-4-AMINO-5-CHLORO-2-ETHOXY-N-((4-(P-FLUOROBENZYL)-2-MORPHOLINYL)METHYL)BENZAMIDE CITRATE', '4-Amino-5-chloro-2-ethoxy-N-[[4-[(4 -fluorophenyl)methyl]-2-morpholinyl]methyl]benzami de citrate', '4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide citrate', '4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid.', 'TAK-370 citrate; AS-4370 citrat;TAK370 citrate; AS4370 citrat;TAK 370 citrate; AS 4370 citrat', 'TAK-370 citrate; AS-4370 citrate', 'Mosapride', 'Mosapride (citrate)', '112885-42-4']	421.156848	2.1383600000000005	positive	mcebio	pluskal_mce_1D1_P18_id
FABQUVYDAXWUQP-UHFFFAOYSA-N	FABQUVYDAXWUQP	COc1cccc(-c2cc(NCc3cc4c(cc3)OCO4)nc(N)n2)c1	COc1cccc(-c2cc(NCc3cc4c(cc3)OCO4)nc(N)n2)c1	BML-284	['BML-284', '853220-52-7', 'Wnt Agonist', 'N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine', 'N4-(Benzo[d][1,3]dioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine', '2-Amino-4-(3,4-(methylenedioxy)benzylamino)-6-(3-methoxyphenyl)pyrimidine', 'N4-[(2H-1,3-benzodioxol-5-yl)methyl]-6-(3-methoxyphenyl)pyrimidine-2,4-diamine', '4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine', 'BML 284', 'Wnt agonist 1;AMBMP', 'SCHEMBL430891', 'Wnt agonist 1(BML-284)', 'Wnt agonist 1 (BML-284)', 'CHEMBL4303671', 'CHEBI:125559', 'DTXSID401339563', 'BCP17186', 'EX-A2428', 'HSCI1_000334', 'NSC762367', 'AKOS022177015', 'CCG-208089', 'CS-5516', 'NSC-762367', 'NCGC00386697-01', 'NCGC00386697-05', 'AC-35420', 'AS-56297', 'HY-19987', 'C76745', 'BRD-K42624714-001-01-7', 'Q27216172', 'N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine', 'N4-(2H-1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine', 'FW9', '2-Amino-4-[3,4-(methylenedioxy)benzylamino]-6-(3-methoxyphenyl)pyrimidine', 'BML 284;BML284', 'BML-284', 'BML-284', '853220-52-7']	350.13789	0.4920199999999998	both	mcebio	pluskal_mce_1D1_P18_id
CGWBJJZOKGZCSJ-UHFFFAOYSA-N	CGWBJJZOKGZCSJ	CCCOc1ccc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2CCN2CCOCC2)cc1	CCCOc1ccc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2CCN2CCOCC2)cc1	PF-CBP1	['PF-CBP1', '1962928-21-7', 'PF-CBP1 free base', 'PF CBP1', '5-(Dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-1,3-benzodiazole', 'PF-CBP-1.HCl', '4-(2-(5-(3,5-dimethylisoxazol-4-yl)-2-(4-propoxyphenethyl)-1H-benzo[d]imidazol-1-yl)ethyl)morpholine', '1962928-21-7 (free base)', '5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-benzimidazole', '5-(3,5-Dimethyl-isoxazol-4-yl)-1-(2-morpholin-4-yl-ethyl)-2-[2-(4-propoxy-phenyl)-ethyl]-1H-benzoimidazole', 'CHEMBL3963965', 'BDBM188517', 'BCP24255', 'EX-A4474', 'MFCD29924802', 'AKOS027470293', 'NCGC00483117-01', 'AC-36638', 'BP-25370', 'HY-19999', 'TS-08930', 'PF-CBP1(PF-06670910) hydrochloride', '4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-propoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine', '5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1,3-benzodiazole', '2070014-93-4', 'PF-CBP1 hydrochloride', 'PF-CBP1 HCl', '2070014-93-4 (HCl)', '5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-1,3-benzodiazole', '4-(2-(5-(3,5-Dimethylisoxazol-4-yl)-2-(4-propoxyphenethyl)-1H-benzo[d]imidazol-1-yl)ethyl)morpholine hydrochloride', 'PF-CBP1 (hydrochloride)', 'EX-A4474A', 'VHD01493', 'HY-19999A', 'MFCD29924742', 's8180', 'AKOS032945044', 'CCG-269885', 'CS-5546', 'MS-29726', 'P18327', '4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-propoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine;hydrochloride', '5-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-1,3-benzodiazole hydrochloride', 'PF-CBP1', 'PF-CBP1 hydrochloride', '2070014-93-4']	488.278741	3.724650000000003	positive	mcebio	pluskal_mce_1D1_P18_id
UYUXSRADSPPKRZ-SKNVOMKLSA-N	UYUXSRADSPPKRZ	O=CC(O)C1OC(=O)C(O)C1O	O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O	D-Glucurono-3,6-lactone	['D-Glucurono-3,6-lactone', '32449-92-6', 'GLUCUROLACTONE', 'D-Glucurono-6,3-lactone', 'Glucurone', 'D-Glucuronic acid lactone', 'd(+)-glucurono-3,6-lactone', 'Glucurono-6,3-lactone', 'Glucuronosan', 'Guronsan', 'Glucurolactone [INN]', 'D-Glucofuranuronic acid, gamma-lactone', 'Glucuronolactone [JAN]', 'NSC 656', 'Glucuron', 'Gluronsan', 'Glucuronic acid lactone', 'XE4Y3016M9', 'Reulatt S.S.', 'MFCD00135622', '(R)-2-((2S,3R,4S)-3,4-dihydroxy-5-oxotetrahydrofuran-2-yl)-2-hydroxyacetaldehyde', 'Glucurolactone (INN)', 'Glucuronolactone (JAN)', '(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde', 'Glucurolactonum', 'Glucurolactona', 'Glucuronolattone', 'Glucuronolattone [DCIT]', 'gamma-Glukurolakton', 'gamma-Glukurolakton [Czech]', 'Glucurolactonum [INN-Latin]', '6814-06-8', 'Glucurolactona [INN-Spanish]', 'Glucuronic acid-3,6-lactone', 'EINECS 251-053-3', 'BRN 0083595', 'NSC-656', 'D-Glucuronic acid, g-lactone', 'UNII-XE4Y3016M9', 'D-Glucuronic acid, gamma-lactone', 'D-Glucuronicacid,g-lactone', 'SCHEMBL28793', '5-18-05-00033 (Beilstein Handbook Reference)', 'GLUCUROLACTONE [MART.]', 'GLUCURONOLACTONE [INCI]', 'D-GLUCURONOLACTONE [MI]', 'GLUCUROLACTONE [WHO-DD]', 'CHEBI:18268', 'D-glucofuranuronate gamma-lactone', 'AMY8977', 'BCP09805', 'AKOS006341990', 'KS-1361', 'gamma-Lactone of D-glucofuranuronic acid', 'HY-41982', 'CS-0019952', 'NS00013683', 'C02670', 'D-(+)-Glucuronic acid gamma-lactone, >=99%', 'D01800', 'D70547', '.GAMMA-LACTONE OF D-GLUCOFURANURONIC ACID', 'Q28529701', 'D-(+)-Glucuronic acid gamma-lactone, analytical standard', '00CE759F-D1F9-492E-89F7-B7400A34C72D', 'UYUXSRADSPPKRZ-SKNVOMKLSA-N', 'glucuronolactone', 'Dicurone', 'D-(+)-Glucuronolactone', 'd(+)-glucuronolactone', 'd-glucurono-1,4-lactone', 'd(+)-glucurono-6,3-lactone', 'd-glucuronic acid-gamma-lactone', 'd(+)glucoronic acid gamma-lactone', 'd(+)-glucuronic acid-gamma-lactone', 'D(+)-Glucuronic acid gamma-lactone', 'WURCS=2.0/1,1,0/[o2122A_3-6]/1/', 'D-Glucurono-6,3-lactone; D-Glucurono-γ-lactone; D-Glucuronolactone; Dicurone; Glucoxy; Glucurolactone; Glucurone', 'D-Glucurono-3,6-lactone', 'D-Glucuronic acid lactone', '32449-92-6']	176.032088	-2.8066	negative	mcebio	pluskal_mce_1D1_P18_id
GRHBODILPPXVKN-UHFFFAOYSA-N	GRHBODILPPXVKN	CCCCOc1cccc(CCNCC(=O)N(C)C)c1	CCCCOc1cccc(CCNCC(=O)N(C)C)c1	Evenamide	['Evenamide', '1092977-61-1', '2-((3-Butoxyphenethyl)amino)-N,N-dimethylacetamide', 'Evenamide [INN]', 'NW-3509', 'ON5S6N53JS', 'MFCD28502433', '2-((2-(3-Butoxyphenyl)ethyl)amino)-N,N-dimethylacetamide', 'Acetamide, 2-((2-(3-butoxyphenyl)ethyl)amino)-N,N-dimethyl-', '2-[(3-Butoxyphenethyl)amino]-N,N-dimethylacetamide', 'UNII-ON5S6N53JS', 'Evenamid', 'EVENAMIDE [WHO-DD]', 'SCHEMBL3025285', '2-[2-(3-butoxyphenyl)ethylamino]-N,N-dimethylacetamide', 'CHEMBL3678076', 'BDBM161090', 'DTXSID101032897', 'AKOS027335779', 'SB18910', 'AC-35786', 'AS-48527', 'HY-17612', 'SY244487', 'CS-0014697', 'F50592', 'Q21098995', 'US9051240, 2-[2-(3-Butoxyphenyl)-ethylamino]-N,N-dimethylacetamide', 'Evenamide', 'Evenamide', '1092977-61-1']	278.199428	1.56868	positive	mcebio	pluskal_mce_1D1_P18_id
FQUAFMNPXPXOJE-UHFFFAOYSA-N	FQUAFMNPXPXOJE	COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1	COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1	GSK137647A	['GSK137647A', '349085-82-1', '4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide', 'GSK 137647', 'N-mesityl-4-methoxybenzenesulfonamide', 'GSK-137647A', 'CHEMBL3311308', 'GSK 137647A', 'FFA4 (GPR120) agonist GSK137647A', '4-methoxy-N-(2,4,6-trimethylphenyl)-benzenesulfonamide', '4-methoxy-N-(2,4,6-trimethylphenyl)benzene-1-sulfonamide', 'CBMicro_012617', 'Oprea1_349531', 'Oprea1_545891', 'SCHEMBL19357604', 'BCP17136', 'EX-A1097', 'GSK37647', 'SMSF0014079', 'ZNA08582', 'BDBM50044849', 'MFCD02007969', 'STK899558', 'AKOS003261220', 'CB15818', 'CS-5549', 'GSK-137647', 'NCGC00387253-02', 'NCGC00387253-05', 'AC-35329', 'AS-16737', 'HY-19995', 'BIM-0012523.P001', 'EU-0076636', 'S0001', 'GSK137647A, >=98% (HPLC)', 'A874833', 'AJ-292/14925630', 'SR-01000478738', 'J-690285', 'SR-01000478738-1', 'N-mesityl-4-methoxy-1-benzenesulfonamide', 'FT-0700296', 'A14542', 'GSK137647A', 'GSK137647A', '349085-82-1']	305.108564	2.3061000000000007	missing	mcebio	pluskal_mce_1D1_P19_id
KSUYPIXCRPCPGF-UHFFFAOYSA-N	KSUYPIXCRPCPGF	NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1	NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1	BCI-121	['BCI-121', '432529-82-3', '1-[2-(4-bromoanilino)-2-oxoethyl]piperidine-4-carboxamide', '1-(2-((4-bromophenyl)amino)-2-oxoethyl)piperidine-4-carboxamide', '4-(Aminocarbonyl)-N-(4-bromophenyl)-1-piperidineacetamide', '1-{2-[(4-bromophenyl)amino]-2-oxoethyl}piperidine-4-carboxamide', 'Cambridge id 6835066', 'SCHEMBL18738836', 'BCI 121; BCI12', 'BCP30688', 'CS-B1554', 'EX-A3035', 's6833', 'STK095895', 'AKOS000624114', 'NCGC00276698-01', 'BS-16811', 'HY-21972', 'D80674', 'AB00120827-01', 'AB00120827-03', 'A1-74107', '1-(2-(4-Bromophenylamino)-2-oxoethyl)piperidine-4-carboxamide', '1-[2-(4-BROMOANILINO)-2-OXOETHYL]-4-PIPERIDINECARBOXAMIDE', '1-{[(4-BROMOPHENYL)CARBAMOYL]METHYL}PIPERIDINE-4-CARBOXAMIDE', 'BCI121', 'BCI 121', 'N-(4-Bromophenyl)-4-(aminocarbonyl)piperidine-1-acetamide', 'BCI-121', 'BCI-121', '432529-82-3']	339.058239	1.2042899999999996	both	mcebio	pluskal_mce_1D1_P19_id
HXGBXQDTNZMWGS-RUZDIDTESA-N	HXGBXQDTNZMWGS	NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1	NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1	Darifenacin	['Darifenacin', '133099-04-4', 'Enablex', 'UK-88525', 'UNII-APG9819VLM', 'Darifenacin extended release', 'APG9819VLM', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide', 'CHEBI:391960', '(S)-1-(2-(2,3-Dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide', 'CHEMBL1346', 'DTXSID2048290', 'DARIFENACIN (MART.)', 'DARIFENACIN [MART.]', 'darifenacine', 'darifenicin', '[3H]darifenacin', '2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide', '2-((3S)-1-(2-(2,3-DIHYDROBENZOFURAN-5-YL)ETHYL)PYRROLIDIN-3-YL)-2,2-DIPHENYLACETAMIDE.', 'NCGC00168775-01', 'UK-88525 (hydrobromide)', 'Darifenacin (USAN/INN)', 'Darifenacina', 'Darifenacinum', 'Darifenacin [USAN:INN:BAN]', '2-((3S)-1-(2-(2,3-dihydro-1-benzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-di(phenyl)acetamide', 'Darifenacin [USAN]', 'DARIFENACIN [MI]', 'DARIFENACIN [INN]', 'DARIFENACIN [VANDF]', 'SCHEMBL56574', 'DARIFENACIN [WHO-DD]', 'GTPL319', 'GTPL321', 'MLS003876823', 'DTXCID3028265', 'G04BD10', 'HXGBXQDTNZMWGS-RUZDIDTESA-N', 'AMY40857', 'HY-A0033', 'AC-302', 'BDBM50109647', 'AKOS015907962', 'CS-1168', 'DB00496', '(S)-2-(1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', 'NCGC00168775-07', '3-(S)-(-)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine', 'SMR002533186', 'NS00007299', 'D03654', 'AB01566824_01', 'EN300-19768793', 'Q166476', '(s)-1-[2-(2,3-dihydro-5-benzofuranyl) ethyl]-alpha,alpha-diphenyl-3-pyrrolidine acetamide', '(S)-2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrrolidin-3-yl}-2,2-diphenyl-acetamide', '(S)-2-{1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-pyrrolidinyl}-2,2-diphenylacetamide', '2-((3S)-1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', '2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrrolidin-3-yl}-2,2-diphenyl-acetamide (Darifenacin)', '3-(S)-(-)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-y l)ethyl]pyrrolidine', '3-PYRROLIDINEACETAMIDE, 1-(2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL)-.ALPHA.,.ALPHA.-DIPHENYL-, (3S)-', '3-Pyrrolidineacetamide, 1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-, (3S)-', '133033-93-9', '( inverted exclamation markA)-Darifenacin', '2-(1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', '(R)-Darifenacin', '(+/-)-Darifenacin', 'C28H30N2O2', '2-(1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)-pyrrolidin-3-yl)-2,2-diphenylacetamide', '2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide', 'Darifenacin-d5', '2-{1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide', 'Darifenacin-[d4]', '2-(2-ETHOXYPHENOXY)BROMIDE ETHANE', 'Intermediates of Darifenacin', 'SCHEMBL113331', 'DTXSID50861320', 'HMS3745I05', '1095598-84-7', 'BCP13019', 'PDSP1_000793', 'PDSP2_000781', 'STL351917', '(invertedexclamationmarkA)-Darifenacin', 'AKOS015917473', 'SB17425', 'CS-15757', 'DA-28870', 'HY-22437', '( inverted exclamation markA)-UK-88525', 'CS-0043230', 'FT-0652801', 'FT-0665475', 'D72420', 'AB01563329_01', 'L000215', 'J-006312', '3-(r,s)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine', '(±)-Darifenacin', '(±)-UK-88525', 'Darifenacin', '(±)-Darifenacin', '133033-93-9']	426.230728	3.276250000000002	positive	mcebio	pluskal_mce_1D1_P19_id
VPHJABWIKCBGMC-UHFFFAOYSA-N	VPHJABWIKCBGMC	CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1	CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1	NAcM-OPT	"['NAcM-OPT', '2089293-61-6', 'NAcM-OPT - Bio-X', '1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3,4-dichlorophenyl)urea', 'CHEMBL4074213', ""N-Benzyl-N-(1-Butylpiperidin-4-Yl)-N'-(3,4-Dichlorophenyl)urea"", 'SCHEMBL18657584', 'TQR0768', 'CHEBI:188786', 'EX-A3517', 'BDBM50245237', 'MFCD31693837', 'AKOS037515469', 'AC-36419', 'BN165240', 'MS-27774', 'HY-111505', 'CS-0042279', 'G16407', '1-Benzyl-1-(1-butyl-4-piperidinyl)-3-(3,4-dichlorophenyl)urea', 'NACM-OPT (1-BenZyl-1-(1-butyl-4-piperidyl)-3-(3,4-dichlorophenyl)urea)', '8ZA', 'NAcM-OPT', 'NAcM-OPT', '2089293-61-6']"	433.168768	5.856680000000006	both	mcebio	pluskal_mce_1D1_P19_id
IXOXBSCIXZEQEQ-KQYNXXCUSA-N	IXOXBSCIXZEQEQ	COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1	COc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(N)n1	6-O-Methyl Guanosine	"['6-O-Methyl Guanosine', '7803-88-5', 'o6-methylguanosine', 'O-Methylguanosine', '6-O-Methylguanosine', ""6'-O-Methylguanosine"", '(2R,3R,4S,5R)-2-(2-Amino-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3R,4S,5R)-2-(2-azanyl-6-methoxy-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'O-Methoxydeoxyguanosine', 'NSC 66381', '(2R,3R,4S,5R)-2-(2-amino-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol', 'Guanosine, O-methyl-', 'Guanosine,6-O-methyl-', 'Guanosine, 6-O-methyl-', 'BRN 0703603', 'O(6)-methylguanosine', 'CHEMBL406852', 'SCHEMBL2143756', 'DTXSID10861265', 'AKOS027439714', 'AC-32355', 'PD102286', 'DB-263970', 'HY-111648', 'CS-0089201', 'G13048', '2-Amino-6-methoxy-9-B-D-ribofuranosyl-9H-purine', 'A840412', 'Q15632797', '(2R,3R,4S,5R)-2-(2-amino-6-methoxy-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol', 'HD9', 'MFCD01723912', '6-Methoxy-9-beta-D-ribofuranosyl-9H-purin-2-amine', '6-O-Methyl Guanosine', '6-O-Methyl Guanosine', '7803-88-5']"	297.107319	-3.242839999999999	both	mcebio	pluskal_mce_1D1_P19_id
YSBGRVXJEMSEQY-DEOSSOPVSA-N	YSBGRVXJEMSEQY	Cn1c(SCC(=O)N2CCCC2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21	Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21	916141-36-1	"['916141-36-1', 'TCS 1102', 'TCS1102', 'CHEMBL429848', '(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide', ""(S)-N-([1,1'-Biphenyl]-2-yl)-1-(2-((1-methyl-1H-benzo[d]imidazol-2-yl)thio)acetyl)pyrrolidine-2-carboxamide"", 'YSBGRVXJEMSEQY-DEOSSOPVSA-N', 'BBAC', '[3H]-compound 18', '[3H]-BBAC', 'GTPL9304', 'SCHEMBL2707045', 'GTPL11527', 'EX-A281', 'AMY16242', 'BDBM50374441', 'MFCD18086894', 'TCS 1102?', '[3H]-TCS 1102', 'AKOS024457815', 'CS-1923', 'compound 18 [PMID: 18207395]', 'NCGC00370975-03', 'AC-35961', 'CID 11960895', 'HY-10900', 'TCS-1102, >=98% (HPLC)', 'Z3243811389', 'N-(1,1-biphenyl-2-yl)-1-{[(1-methyl-1H-benzimidazol-2-yl)thio]acetyl}-L-prolinamide', 'N-biphenyl-2-yl-1-{[(1-methyl-1h-benzimidazol-2-yl)sulfanyl]acetyl}-l-prolinamide', '(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylphenyl) pyrrolidine-2-carboxamide', '(2S)-1-{2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-N-(2-phenylphenyl)pyrrolidine-2-carboxamide', ""(2S)-N-{[1,1'-BIPHENYL]-2-YL}-1-{2-[(1-METHYL-1,3-BENZODIAZOL-2-YL)SULFANYL]ACETYL}PYRROLIDINE-2-CARBOXAMIDE"", '(S)-N-(Biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide', ""2-pyrrolidinecarboxamide,n-[1,1'-biphenyl]-2-yl-1-(2-((1-methyl-1h-benzimidazol-2-yl)thio)acetyl)-,(2s)-"", 'TCS-1102', ""2-Pyrrolidinecarboxamide,N-[1,1'-biphenyl]-2-yl-1-[2-[(1-methyl-1H-benzimidazol-2-yl)thio]acetyl]-,(2S)-"", 'N-[1,1-Biphenyl]-2-yl-1-[2-[(1-methyl-1H-benzimidazol-2-yl)thio]acetyl-2-pyrrolidinedicarboxamide', '916141-36-1', 'TCS 1102', '916141-36-1']"	470.177647	3.665040000000002	positive	mcebio	pluskal_mce_1D1_P19_id
OGJGQVFWEPNYSB-UHFFFAOYSA-N	OGJGQVFWEPNYSB	Clc1ccc(N2CCN(Cc3c[nH]c4c3cccn4)CC2)cc1	Clc1ccc(N2CCN(Cc3c[nH]c4c3cccn4)CC2)cc1	L-745,870 hydrochloride	['L-745,870 hydrochloride', '1173023-36-3', 'L-745870 hydrochloride', 'L-745870 (hydrochloride)', 'X2UD7T27FU', '3-((4-(4-Chlorophenyl)piperazin-1-yl)methyl)-1H-pyrrolo[2,3-b]pyridine hydrochloride', 'CHEMBL555670', '3-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine hydrochloride', '3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;hydrochloride', 'NCGC00094126-01', '1H-Pyrrolo(2,3-b)pyridine, 3-((4-(4-chlorophenyl)-1-piperazinyl)methyl)-, hydrochloride (1:1)', '3-((4-(4-Chlorophenyl)-1-piperazinyl)methyl)-1H-pyrrolo(2,3-b)pyridine hydrochloride', 'SR-01000075388', 'EU-0100791', 'UNII-X2UD7T27FU', 'MLS002153286', 'DTXSID101016928', 'Tox21_500791', 'HY-14325B', 'AKOS040733564', 'CCG-222095', 'LP00791', 'NCGC00261476-01', 'MS-25773', 'SMR001230711', 'CS-0109248', 'L-131', 'SR-01000075388-1', '3-((4-(4-Chlorophenyl)piperazin-1-yl)methyl)-1H-pyrrolo[2,3-b]pyridinehydrochloride', 'L-745,870 hydrochloride', 'L-745870 (hydrochloride)', '1173023-36-3']	326.129824	2.674760000000001	positive	mcebio	pluskal_mce_1D1_P19_id
IFRGXKKQHBVPCQ-UHFFFAOYSA-N	IFRGXKKQHBVPCQ	CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O	Onalespib	['Onalespib', '912999-49-6', 'AT13387', 'AT-13387', 'Onalespib (AT13387)', '(2,4-Dihydroxy-5-isopropylphenyl)(5-((4-methylpiperazin-1-yl)methyl)isoindolin-2-yl)methanone', 'AT 13387', 'ATI-13387X', 'Q7Y33N57ZZ', '(2,4-Dihydroxy-5-isopropylphenyl)-(5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl)methanone', 'ATI13387X', 'OnalespibAT13387,ATI13387X', '912999-49-6 (free base)', 'Methanone, (1,3-dihydro-5-((4-methyl-1-piperazinyl)methyl)-2H-isoindol-2-yl)(2,4-dihydroxy-5-(1-methylethyl)phenyl)-', 'UNII-Q7Y33N57ZZ', '(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone', 'Onalespib [USAN:INN]', 'onalespibum', 'Onalespib [USAN]', 'OnalespibAT-13387', 'ONALESPIB [INN]', 'Onalespib (USAN/INN)', 'ONALESPIB [WHO-DD]', 'MLS006011085', 'SCHEMBL382780', 'CHEMBL1214827', 'DTXSID80238485', 'CHEBI:140592', 'IFRGXKKQHBVPCQ-UHFFFAOYSA-N', 'HMS3654O12', 'BCP03601', 'EX-A1798', 'BDBM50005782', 'NSC749712', 'NSC763579', 's1163', 'AKOS027338622', 'BCP9000333', 'CCG-264682', 'CS-0969', 'DB06306', 'NSC-749712', 'NSC-763579', 'SB16645', 'NCGC00346674-01', 'NCGC00346674-03', 'NCGC00346674-05', '(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone', 'AC-33014', 'AS-74503', 'HY-14463', 'SMR004702873', 'BCP0726000186', 'NS00072580', 'SW218138-2', 'D10719', 'A857901', 'Q27287092', '(2,4-Dihydroxy-5-isopropyl-phenyl)-[5-(4-methyl-piperazin-1-ylmethyl)-1,3-dihydro-isoindol-2-yl]-methanone', '(2,4-Dihydroxy-5-isopropyl-phenyl)-[5-(4-methyl-piperazin-1-ylmethyl)-1,3-dihydro-isoindol-2-yl]methanone', '(2,4-dihydroxy-5-isopropylphenyl)-[5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone, L-lactic acid salt', '(2,4-dihydroxy-5-isopropylphenyl){5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methanone', '[2,4-dihydroxy-5-(propan-2-yl)phenyl]{5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methanone', '4-{5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole-2-carbonyl}-6-(propan-2-yl)benzene-1,3-diol', 'Onalespib', 'Onalespib', '912999-49-6']	409.236542	1.92623	both	mcebio	pluskal_mce_1D1_P19_id
VNDWQCSOSCCWIP-UHFFFAOYSA-N	VNDWQCSOSCCWIP	CC(C)(C)c1nc2c([nH]1)c1c(cc(F)cc1)c1c2cc[nH]c1=O	CC(C)(C)c1nc2c([nH]1)c1c(cc(F)cc1)c1c2cc[nH]c1=O	Pyridone 6	['Pyridone 6', '457081-03-7', 'JAK Inhibitor I', 'Merck-5', 'Merck 5', 'CMP 6', 'CMP-6', 'pan-JAK inhibitor P6', '2-tert-butyl-9-fluoro-3H-benzo[h]imidazo[4,5-f]isoquinolin-7(6H)-one', 'LDX3F0CCST', '2-(1,1-Dimethylethyl)-9-fluoro-3,6-dihydro-7H-benz[h]-imidaz[4,5-f]isoquinolin-7-one', 'JAK Inhibitor I(Merck 5)', 'CHEMBL21156', 'CHEBI:87103', 'Compound # 2', '2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE', '2-(1,1-Dimethylethyl)-9-fluoro-1,6-dihydro-7H-benz[h]imidazo[4,5-f]isoquinolin-7-one', '2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE', '2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one', 'Pyridone-6', '2-tert-butyl-9-fluoro-3,6-dihydro-7H-benzo[h]imidazo[4,5-f]isoquinolin-7-one', 'JAK I inhibitor', 'Jak Inhibitor 1', '2-(1,1-DIMETHYLETHYL)-9-FLUORO-1,6-DIHYDRO-7H-BENZ(H)IMIDAZO(4,5-F)ISOQUINOLIN-7-ONE', 'PDK1 inhibitor, 1', 'Kinome_3740', '2b7a', 'Merck-5;CMP 6', 'UNII-LDX3F0CCST', 'Tetracyclic Pyridone, 1', 'Pyridone 6 (>90%)', 'SCHEMBL904545', 'GTPL5992', 'STO185', 'SCHEMBL23199918', 'BDBM26198', 'DTXSID40420526', 'EX-A123', 'VNDWQCSOSCCWIP-UHFFFAOYSA-N', 'BCPP000167', 'HMS3229G07', 'HMS3244K21', 'HMS3244K22', 'HMS3244L21', 'BCP01959', 'MFCD17019334', 'AKOS026750650', 'AKOS030240416', 'AKOS032949970', 'BCP9000906', 'CCG-206761', 'CS-1056', 'DB04716', 'SB18936', '2-(tert-butyl)-9-fluoro-1,6-dihydro-7H-benzo[h]imidazo[4,5-f]isoquinolin-7-one', '2-tert-butyl-9-fluoro-3,6-dihydro-7H-benz(h)imidazo(4,5-f)isoquinoline-7-one', 'NCGC00345828-01', 'NCGC00345828-07', 'AC-36023', 'AM806646', 'AS-16211', 'HY-14435', 'NS00070794', 'H11177', 'K00013', 'K00225', 'SR-03000000978-1', 'Q27096425', '2-(tert-butyl)-9-fluoro-3H-benzo[h]imidazo[4,5-f]isoquinolin-7(6H)-one', '2-(1,1-dimethylethyl)-9-fluoro-3,6-dihydro-7h-benz [h]-imidazo [4,5-f]isoquinolin-7-one', '2-tert-butyl-9-fluoro-1,6-dihydro-7h-benz[h]imidazo[4,5-f]isoquinolin-7-one', '2-tert-butyl-9-fluoro-1,6-dihydro-7h-benzo[h]imidazo[4,5-f]isoquinolin-7-one', '4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0(2),.0,(1)(2)]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one', '4-TERT-BUTYL-15-FLUORO-3,5,10-TRIAZATETRACYCLO[11.4.0.0(2),?.0?,(1)(2)]HEPTADECA-1(13),2(6),4,7(12),8,14,16-HEPTAEN-11-ONE', '4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6.0^{7,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one', '4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one', '4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),4,7(12),8,13,15-heptaen-11-one', '4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one', '7H-BENZ(H)IMIDAZO(4,5-F)ISOQUINOLIN-7-ONE, 2-(1,1-DIMETHYLETHYL)-9-FLUORO-1,6-DIHYDRO-', 'JAK Inhibitor I; 2-(1,1-Dimethylethyl)-9-fluoro-3,6-dihydro-7H-benz[h]-imidaz[4,5-f]isoquinolin-7-one', 'JAK Inhibitor', 'Janus-Associated Kinase Inhibitor I', 'FT-0700310', '4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0,.0,]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one', 'Pyridone 6', 'Pyridone 6', '457081-03-7']	309.12774	3.554120000000002	both	mcebio	pluskal_mce_1D1_P19_id
YJLUBHOZZTYQIP-UHFFFAOYSA-N	YJLUBHOZZTYQIP	O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1	O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1	Autotaxin-IN-3	['Autotaxin-IN-3', '2156655-68-2', '2-(5-(2-((2,3-Dihydro-1H-inden-2-yl)amino)pyrimidin-5-yl)-1,3,4-oxadiazol-2-yl)-1-(3,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridin-5-yl)ethan-1-one', 'Example 6-1', 'SCHEMBL22057233', 'BDBM489315', 'US10961242, Compound 33', 'AKOS040732499', 'MS-27985', 'HY-135053', 'CS-0109193', 'G17271', '2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone', 'Autotaxin-IN-3', 'Autotaxin-IN-3', '2156655-68-2']	443.181821	0.3172199999999999	both	mcebio	pluskal_mce_1D1_P19_id
BANYZHVPBUALPV-UHFFFAOYSA-N	BANYZHVPBUALPV	COc1c(S(=O)(=O)O)cc(-c2coc3c(ccc(O)c3)c2=O)cc1	COc1c(S(=O)(=O)O)cc(-c2coc3c(ccc(O)c3)c2=O)cc1	949021-68-5	"['949021-68-5', ""Sodium formononetin-3'-sulfonate"", 'CS-0865', 'Sodium formononetin-3(acute)-sulfonate', 'HY-13063', 'F84859', 'Sul-F', '949021-68-5', ""Sodium formononetin-3'-sulfonate"", '949021-68-5']"	348.030374	1.4795200000000002	both	mcebio	pluskal_mce_1D1_P20_id
OVDSPTSBIQCAIN-UHFFFAOYSA-N	OVDSPTSBIQCAIN	COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1	COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1	1197958-12-5	['1197958-12-5', 'AP26113', 'ALK-IN-1', '(2-((5-chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide', 'Brigatinib(AP26113)', '5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine', '3DGD69C6PV', 'CHEMBL3397300', '2,4-Pyrimidinediamine, 5-chloro-N2-(4-(4-(dimethylamino)-1-piperidinyl)-2-methoxyphenyl)-N4-(2-(dimethylphosphinyl)phenyl)-', '2,4-Pyrimidinediamine, 5-chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]-', '5-Chloro-N2-(4-(4-(dimethylamino)-1-piperidinyl)-2-methoxyphenyl)-N4-(2-(dimethylphosphinyl)phenyl)-2,4-pyrimidinediamine', '5-CHLORO-N2-{4-[4-(DIMETHYLAMINO)PIPERIDIN-1-YL]-2-METHOXYPHENYL}-N4-[2-(DIMETHYLPHOSPHORYL)PHENYL]PYRIMIDINE-2,4-DIAMINE', '5-Chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine', 'UNII-3DGD69C6PV', 'C26H34ClN6O2P', '5-Chloro-N2-(4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)-N4-(2-(dimethylphosphoryl)phenyl)pyrimidine-2,4-diamine', '5-Chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]-2,4-pyrimidinediamine', 'SCHEMBL11916416', 'DTXSID30725416', 'EX-A770', 'AP26113;ALK-IN-1', 'HMS3652H14', 'HMS3673I09', 'BCP06648', 'BDBM50062357', 'MFCD23704187', 'NSC776763', 'NSC800977', 's7000', 'AKOS025401944', 'AKOS032949980', 'CCG-264698', 'CS-1368', 'NSC-776763', 'NSC-800977', 'SB16487', 'NCGC00351602-02', 'NCGC00351602-05', 'NCGC00351602-09', 'AC-27470', 'AS-75104', 'HY-13464', 'FT-0696829', 'SW219566-1', 'Q4653190', 'E5J', 'DA-35325', 'Brigatinib analog', '1197958-12-5', 'ALK-IN-1', '1197958-12-5']	528.216939	3.0387400000000007	positive	mcebio	pluskal_mce_1D1_P20_id
GUDJFFQZIISQJB-UHFFFAOYSA-N	GUDJFFQZIISQJB	CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1	CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1	1247825-37-1	['1247825-37-1', 'USP7/USP47 inhibitor', 'USP7-USP47 inhibitor', 'MDK25371', '2-Thiophenecarboxamide, 4-cyano-5-[(3,5-dichloro-4-pyridinyl)thio]-N-[4-(methylsulfonyl)phenyl]-', '4-cyano-5-((3,5-dichloropyridin-4-yl)thio)-N-(4-(methylsulfonyl)phenyl)thiophene-2-carboxamide', '4-cyano-5-(3,5-dichloropyridin-4-yl)sulfanyl-N-(4-methylsulfonylphenyl)thiophene-2-carboxamide', 'CHEMBL2159508', '4-cyano-5-[(3,5-dichloropyridin-4-yl)sulfanyl]-N-(4-methanesulfonylphenyl)thiophene-2-carboxamide', 'USP47', 'USP7/47 inhibitor-1', 'USP7-USP47', 'GTPL7895', 'SCHEMBL2680738', 'EX-A300', 'USP7/47 inhibitor compound 14', 'GUDJFFQZIISQJB-UHFFFAOYSA-N', 'BCP27902', 'XZB82537', 'BDBM50393449', 'AKOS030526354', 'compound 14 [PMID: 24900381]', 'AS-82392', 'DA-46728', 'HY-13487', 'Q27089114', '4-Cyano-5-(3,5-dichloropyridin-4-ylthio)-N-(4-(methylsulfonyl)phenyl)thiophene-2-carboxamide', '4-cyano-5-[(3,5-dichloro-4-pyridinyl)thio]-N-[4-(methylsulfonyl)phenyl]-2-thiophenecarboxamide', 'FT-0700435', '1247825-37-1', 'USP7/USP47 inhibitor', '1247825-37-1']	482.93396	4.314520000000003	both	mcebio	pluskal_mce_1D1_P20_id
SUGVYNSRNKFXQM-XRHWURSXSA-N	SUGVYNSRNKFXQM	Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2cc(C)c(Cl)cc2)cc1	Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2cc(C)c(Cl)cc2)cc1	192703-06-3	['192703-06-3', 'SR144528', 'SR 144528', 'SR-144528', 'CHEMBL381791', '1H-Pyrazole-3-carboxamide, 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]-', 'SR144,528', '5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-N-((1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl)-1H-pyrazole-3-carboxamide', '5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,4R,6S)-1,5,5-trimethyl-6-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide', '(1S-endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide', '5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide', '5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]-1H-pyrazole-3-carboxamide', '5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide (1S-endo)-', 'GTPL751', 'SCHEMBL8137029', 'DTXSID50940947', 'CHEBI:146245', 'EX-A7261', 'BDBM50200170', 'AKOS027323793', 'CID 3081355', 'NCGC00386662-01', '1H-Pyrazole-3-carboxamide, 5-(4-chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-, (1S-endo)-', 'HY-13439', 'MS-28830', 'CS-0006891', 'E98745', 'SR144528, >=98% (HPLC)', 'J-012462', 'Q7392759', '5-(4-Chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1H-pyrazole-3-carboxylic acid ((1S,2S,4R)-1,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amide', '5-(4-chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-n-((1s,2s,4r)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)-1h-pyrazole-3-carboxamide', '5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide', '5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1R,3S,4S)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide', '5-(4-CHLORO-3-METHYLPHENYL)-1-[(4-METHYLPHENYL)METHYL]-N-[(1S,2S,4R)-1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL]PYRAZOLE-3-CARBOXAMIDE', '5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1s,2s,4r)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]-1h-pyrazole-3-carboxamide', '192703-06-3', 'SR144528', '192703-06-3']	475.23904	6.214380000000007	positive	mcebio	pluskal_mce_1D1_P20_id
HUQJRYMLJBBEDO-UHFFFAOYSA-N	HUQJRYMLJBBEDO	CN1CCN(C(=O)c2cc3c(ccc(Cl)c3)[nH]2)CC1	CN1CCN(C(=O)c2cc3c(ccc(Cl)c3)[nH]2)CC1	459168-41-3	['459168-41-3', 'JNJ-7777120', 'JNJ7777120', 'JNJ 7777120', '1-[(5-chloro-1H-indol-2-yl)carbonyl]-4-methylpiperazine', '(5-chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone', '(5-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone', '1-[(5-CHLORO-1H-INDOL-2-YL)CARBONYL]-4-METHYL-PIPERAZINE', '1-((5-chloro-1H-indol-2-yl)carbonyl)-4-methylpiperazine', '4H1AU2V37X', 'CHEMBL129198', '(5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone', '5-CHLORO-2-(4-METHYLPIPERAZINE-1-CARBONYL)-1H-INDOLE', '(5-Chloro-1H-indol-2-yl)-(4-methyl-piperazin-1-yl)-methanone', 'UNII-4H1AU2V37X', 'STK175446', '[3H]-JNJ7777120', '[3H]JNJ 7777120', 'SCHEMBL186434', 'GTPL1278', 'GTPL1279', 'BDBM22566', 'DTXSID20963461', 'HMS3651L08', 'HMS3884L22', 'AMY40926', 'BCP06355', 'EX-A2082', 'METHANONE, (5-CHLORO-1H-INDOL-2-YL)(4-METHYL-1-PIPERAZINYL)-', 'MFCD04343337', 's2905', 'AKOS005410426', 'CCG-267222', 'CS-4964', 'ES-0048', 'SB19527', 'NCGC00165814-01', 'NCGC00165814-02', 'NCGC00165814-04', 'AC-32890', 'HY-13508', 'SW219424-1', 'C75235', 'AB00815151-06', 'JNJ7777120, >=98% (HPLC)', 'A872315', 'J-521699', 'Q6108577', '5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1h-indole', '(5-Chloro-1H-indol-2-yl)-(4-methyl-piperazin-1-yl)-metha none', 'FT-0747430', '(5-chloro-1H-indol-2-yl)(4-methylpiperazino)methanone', '459168-41-3', 'JNJ-7777120', '459168-41-3']	277.09819	1.7257700000000002	positive	mcebio	pluskal_mce_1D1_P20_id
QXAITBQSYVNQDR-UHFFFAOYSA-N	QXAITBQSYVNQDR	Cc1cc(C)c(N=CN(C)C=Nc2c(C)cc(C)cc2)cc1	Cc1cc(C)c(N=CN(C)C=Nc2c(C)cc(C)cc2)cc1	AMITRAZ	"['AMITRAZ', '33089-61-1', 'Mitac', 'Taktic', 'Triazid', 'Azaform', 'Mitaban', 'Acarac', 'BAAM', 'Azadieno', 'Ectodex', 'Edrizar', 'Amitraz estrella', 'Fumilat A', 'Amitraze', 'Upjohn U-36059', 'Boots BTS 27419', 'NSC 324552', 'U-36059', 'BTS-27419', 'Certifect', 'Ovasyn', '1,5-Di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene', 'ENT 27967', 'BTS 27,419', 'N-Methylbis(2,4-xylyliminomethyl)amine', ""N-Methyl-N'-2,4-xylyl-N-(N-2,4-xylylformimidoyl)formamidine"", 'N,N-Bis(2,4-xylyliminomethyl)methylamine', 'U-36,059', 'N,N-Di-(2,4-xylyliminomethyl)methylamine', 'R.D. 27419', '2-Methyl-1,3-di(2,4-xylylimino)-2-azapropane', 'NSC-324552', ""N,N'-((Methylimino)dimethylidyne)di-2,4-xylidine"", ""2,4-Xylidine, N,N'-(methyliminodimethylidyne)bis-"", ""N,N'-((Methylimino)dimethylidyne)bis(2,4-xylidine)"", 'Acadrex', 'Bumetran', 'Istambul', 'Mtiaban', 'Triatix', 'Triatox', 'Maitac', 'Tudy', 'DTXSID5023871', '33IAH5017S', ""N,N'-(methyliminodimethylidyne)bis-2,4-xylidine"", 'Amitraz 10 microg/mL in Cyclohexane', ""Methanimidamide, N'-(2,4-dimethylphenyl)-N-(((2,4-dimethylphenyl)imino)methyl)-N-methyl-"", ""N'-(2,4-Dimethylphenyl)-N-(((2,4-dimethylphenyl)imino)methyl)-N-methylmethanimidamide"", 'Amitraz 100 microg/mL in Acetonitrile', 'NCGC00094572-01', 'Bipin', ""Formamidine, N-methyl-N'-2,4-xylyl-N-(N-2,4-xylylformimidoyl)-"", ""Methanimidamide, N'-(2,4-dimethylphenyl)-N-[[(2,4-dimethylphenyl)imino]methyl]-N-methyl-"", ""N'-(2,4-dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide"", 'Amitraze [French]', 'U-36-059', 'DTXCID403871', 'Mitaban (Veterinary)', 'Caswell No. 374A', 'Amitrazum', 'Amitrazum [INN-Latin]', 'OMS 1820', 'N-Methyl-bis(2,4-xylyliminomethyl)amine', 'N-Methylbis-(2,4-xylyliminomethyl)-amine', 'CAS-33089-61-1', 'CCRIS 1552', 'U 36059', 'HSDB 6939', 'EINECS 251-375-4', 'BTS 27419', 'EPA Pesticide Chemical Code 106201', 'BRN 2946590', 'N-Methyl-bis(2,4-xylyliminomethyl)amin', 'UNII-33IAH5017S', 'AI3-27967', '1,5-Bis(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene', 'Amitraz [USAN:USP:INN:BAN]', ""N'-(2,4-Dimethylphenyl)-N-([(2,4-dimethylphenyl)imino]methyl)-N-methylimidoformamide"", ""N'-(2,4-dimethylphenyl)-N-{(E)-[(2,4-dimethylphenyl)imino]methyl}-N-methylimidoformamide"", 'N-(2,4-Dimethylphenyl)-N-[[(2,4-dimethylphenyl)imino]methyl]-N-methyl-methaniminamide', 'N,4-xylidine]', 'Amitraz (USP/INN)', 'AMITRAZ [HSDB]', 'AMITRAZ [USAN]', 'AMITRAZ [INN]', 'AMITRAZ [MI]', 'AMITRAZ [MART.]', 'Spectrum2_001243', 'Spectrum3_001944', '1,5-Di-(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene', 'AMITRAZ [USP-RS]', 'Amitraz, analytical standard', ""N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide"", 'SCHEMBL37309', 'AMITRAZ [GREEN BOOK]', 'BSPBio_003544', 'Ruthenium, dicyclopentadienyl-', 'SPECTRUM1505299', 'SPBio_001146', 'CHEBI:2665', 'AMITRAZ [USP MONOGRAPH]', 'CHEMBL1365675', 'SCHEMBL13346111', 'SCHEMBL19312984', 'KBio3_002829', 'AMY3584', 'QXAITBQSYVNQDR-UHFFFAOYSA-N', 'HMS1922B10', 'HMS2093O18', 'HMS3885O17', 'Pharmakon1600-01505299', 'HY-B1111', 'Tox21_111299', 'Tox21_201357', 'Tox21_300930', 'CCG-39116', 'MFCD00069396', 'NSC324552', 'NSC758952', 's3643', 'AMITRAZ [EMA EPAR VETERINARY]', 'PROMERIS DUO COMPONENT AMITRAZ', 'AKOS005444180', 'AKOS026750163', 'Tox21_111299_1', 'CS-4710', 'DB11373', 'KS-5123', 'NSC-758952', ""2, N,N'-(methyliminodimethylidyne)bis-"", 'Amitraz 1000 microg/mL in Acetonitrile', 'AMITRAZ COMPONENT OF PROMERIS DUO', 'NCGC00094572-02', 'NCGC00094572-03', 'NCGC00094572-04', 'NCGC00094572-05', 'NCGC00094572-06', 'NCGC00094572-07', 'NCGC00094572-08', 'NCGC00094572-11', 'NCGC00094572-12', 'NCGC00254832-01', 'NCGC00258909-01', 'AC-12471', 'SBI-0206759.P001', 'Amitraz, PESTANAL(R), analytical standard', 'FT-0629369', 'NS00010085', 'D02380', 'EN300-194742', 'AB01563057_01', 'A821615', 'EN300-25358173', 'EN300-27122106', 'Q417878', 'SR-05000001653', 'SR-05000001653-1', 'Amitraz, British Pharmacopoeia (BP) Reference Standard', 'Z1946820482', '1,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene', 'Amitraz, United States Pharmacopeia (USP) Reference Standard', ""N'-(2,4-dimethylphenyl)imino]methyl]-N-methylmethanimidamide"", ""(E)-N'-(2,4-dimethylphenyl)-N-((E)-(2,4-dimethylphenylimino)methyl)-N-methylformimidamide"", ""(E)-N'-(2,4-dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide"", 'Methanimidamide,4-dimethylphenyl)-N-[[(2,4-dimethylphenyl)imino]methyl]-N-methyl-', ""N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methyl-formamidine"", ""N'-(2,4-dimethylphenyl)-N-[[(2,4-dimethylphenyl) imino]methyl]-N-methylmethanimidamide"", ""(E)-N'-(2,4-dimethylphenyl)-N-[(E)-[(2,4-dimethylphenyl)imino]methyl]-N-methylmethanimidamide"", ""Pesticide4_Amitraz_C19H23N3_N'-(2,4-Dimethylphenyl)-N-{(E)-[(2,4-dimethylphenyl)imino]methyl}-N-methylimidoformamide"", ""N'-(2,4-dimethylphenyl)-N-[(E)-(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide"", 'STK368623', ""N'-(2,4-dimethylphenyl)-N-{(E)-[(2,4-dimethylphenyl)imino]methyl}-N-methylimidoformamide (non-preferred name)"", 'AMITRAZ', 'Amitraz', '33089-61-1']"	293.189198	3.8918200000000014	missing	mcebio	pluskal_mce_1D1_P20_id
QCTMYNGDIBTNSK-XEAAVONHSA-N	QCTMYNGDIBTNSK	CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Solasonine	"['Solasonine', '19121-58-5', 'Tomatine solaradixine', 'Solasonin', 'alpha-Solasonine', 'CHEBI:9191', 'TR60638HXL', '.alpha.-Solasonine', 'EINECS 242-826-6', 'beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))- (9CI)', 'UNII-TR60638HXL', 'NSC-82149', 'NSC 82149', 'PURAPURINE', 'SOLASONINE [MI]', 'CHEMBL438956', 'SCHEMBL2683980', 'QCTMYNGDIBTNSK-XEAAVONHSA-N', 'DTXSID801028790', 'AKOS030528257', 'CCG-270555', 'AC-33986', 'BS-16392', 'NS00048370', 'S9144', 'Q7557107', ""(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", '.BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-YL O-6- DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1-3))-', '.BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-', 'beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-', 'MFCD30179490', 'beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-', 'Solasonine', 'Solasonine', '19121-58-5']"	883.492935	-0.2128999999999921	both	mcebio	pluskal_mce_1D1_P20_id
GFGSZUNNBQXGMK-UHFFFAOYSA-N	GFGSZUNNBQXGMK	NC(=O)c1c(Cl)cc([N+](=O)[O-])cc1	NC(=O)c1c(Cl)cc([N+](=O)[O-])cc1	aklomide	['aklomide', '2-Chloro-4-nitrobenzamide', '3011-89-0', 'Aklomix', 'Alkomide', 'Clomide', 'Benzamide, 2-chloro-4-nitro-', 'component of Aklomix', 'component of Novastat-W', 'NSC 191832', 'NSC-191832', 'DTXSID3041405', 'B0E341RA20', 'NCGC00094557-01', 'DTXCID1021405', 'Aklomida', 'Aklomidum', 'Novastat', 'CAS-3011-89-0', 'Caswell No. 198A', 'Aklomidum [INN-Latin]', 'SR-01000318823', '2-Chlor-4-nitrobenzamid', 'Aklomida [INN-Spanish]', 'Aklomide [USAN:INN:BAN]', 'UNII-B0E341RA20', 'Novastat-W', 'EINECS 221-143-7', 'MFCD00017119', 'EPA Pesticide Chemical Code 298100', 'AKLOMIDE [USAN]', 'Aklomide (USAN/INN)', 'AKLOMIDE [INN]', 'AKLOMIDE [MI]', 'Spectrum2_001511', 'Spectrum3_001544', 'Spectrum4_000923', 'Spectrum5_001605', 'M & B 5921', 'AKLOMIDE [MART.]', 'BSPBio_002988', 'KBioGR_001446', 'AKLOMIDE [GREEN BOOK]', 'DivK1c_000648', 'SCHEMBL328368', 'SPECTRUM1503014', 'SPBio_001581', 'CHEMBL1450565', 'component of Aklomix (Salt/Mix)', 'HMS502A10', 'KBio1_000648', 'KBio3_002488', 'CHEBI:109542', 'component of Novastat (Salt/Mix)', 'NINDS_000648', 'HMS1922A03', 'HMS2092H10', 'Pharmakon1600-01503014', 'HY-B1094', 'component of Novastat-W (Salt/Mix)', 'Tox21_111296', 'Tox21_301142', 'CCG-39930', 'NSC191832', 'NSC758209', 's5557', 'AKOS003260176', 'Tox21_111296_1', 'CS-4682', 'NSC-758209', 'PS-4712', 'IDI1_000648', 'NCGC00094557-02', 'NCGC00094557-03', 'NCGC00094557-04', 'NCGC00094557-05', 'NCGC00094557-06', 'NCGC00255040-01', 'SBI-0051750.P002', 'C2829', 'FT-0611788', 'NS00028862', 'Aklomide, VETRANAL(TM), analytical standard', 'EN300-76542', 'C74541', 'D02785', 'AB00052299_02', 'J-017786', 'SR-01000318823-1', 'SR-01000318823-2', 'BRD-K26807903-001-03-5', 'Q27188688', 'Z57914246', '2-CHLORO-4-NITRO BENZAMIDE', 'ACT07769', 'STK061509', 'DB-020837', 'aklomide', 'Aklomide', '3011-89-0']	199.99887	0.91178	missing	mcebio	pluskal_mce_1D1_P20_id
BJHCGMHPEKLROM-UHFFFAOYSA-N	BJHCGMHPEKLROM	Cc1nccnc1N1CCCCC1	Cc1nccnc1N1CCCCC1	MODALINE	['MODALINE', '2856-74-8', '2-Methyl-3-piperidinopyrazine', 'Modaline [INN]', 'Pyrazine, 2-methyl-3-(1-piperidinyl)-', 'Pyrazine, 2-methyl-3-piperidino-', '2-methyl-3-piperidin-1-ylpyrazine', '0M6T2W2993', 'Modalin', 'Modalinum', 'Modalinum [INN-Latin]', 'Modalina [INN-Spanish]', '2-Methyl-3-(1-piperidinyl)pyrazine', 'NSC89277', 'BRN 0611786', 'Pyrazine, 2-methyl-3-piperidino-, sulfate (1:1)', 'UNII-0M6T2W2993', 'Modaline sulfate(USAN)', '5-25-10-00199 (Beilstein Handbook Reference)', 'SCHEMBL2107814', 'CHEMBL2111121', 'DTXSID00182774', 'BJHCGMHPEKLROM-UHFFFAOYSA-N', '2-methyl-3-(1-piperidyl)pyrazine', 'AKOS006272561', '2-Methyl-3-(1-piperidinyl)pyrazine #', 'NS00114057', 'AB01563343_01', 'Q27236960', 'Sulfuric acid compound with 2-methyl-3-(1-piperidinyl)pyrazine (1:1)', '2-methyl-3-(piperidin-1-yl)pyrazine', '2856-75-9', 'Modaline (sulfate)', 'MODALINE SULFATE', 'NSC-89277', 'Modaline sulfate [USAN]', '2-Methyl-3-piperidinopyrazine sulfate (1:1)', 'W 3207B', '2-Methyl-3-piperidinopyrazine monosulfate', 'Modaline sulphate', 'W3207B', 'W 3207 B', 'Pyrazine, 2-methyl-3-piperidino-, sulfate', 'M 7370', 'NH3315AI6E', 'Pyrazine, 2-methyl-3-(1-piperidinyl)-, sulfate (1:1)', '2-Methyl-3-piperidinopyrazine sulfate', 'W-3207B', 'Modaline Sulfate (USAN)', 'UNII-NH3315AI6E', 'Pyrazine, sulfate', 'MODALINESULFATE', 'Pyrazine, sulfate (1:1)', 'SCHEMBL121213', '2-methyl-3-(piperidin-1-yl)pyrazine; sulfuric acid', 'CHEMBL2107444', 'DTXSID60182775', 'HMS3264D16', 'Pharmakon1600-01506123', 'HY-B1083', 'NSC760440', 'AKOS024332765', 'CCG-213616', 'CS-4650', 'NSC-760440', 'MS-23913', 'W3207', 'D05064', '2-methyl-3-piperidin-1-ylpyrazine sulfuric acid', '2-methyl-3-piperidin-1-ylpyrazine;sulfuric acid', 'WLN: T6N DNJ B1 C- AT6KJ &Q &S-O4', 'SR-01000944221', 'SR-01000944221-1', '2-METHYL-3-PIPERIDINOPYRAZINE SULPHATE (1:1)', 'Q27284864', 'PYRAZINE, 2-METHYL-3-(1-PIPERIDINYL)-, SULPHATE (1:1)', 'MODALINE', 'Modaline (sulfate)', '2856-75-9']	177.126597	1.34	positive	mcebio	pluskal_mce_1D1_P20_id
BBMULGJBVDDDNI-OWKLGTHSSA-N	BBMULGJBVDDDNI	CCC(C(=O)C(C)C(O)C(C)CCc1c(C(=O)O)c(O)c(C)cc1)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C	CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C	lasalocid	"['lasalocid', 'Lasalocid A', '25999-31-9', 'Lasalocide', 'Antibiotic X 537A', 'Lasalocido', 'Lasalocidum', 'Lasalocide A', 'Ionophore X 537A', 'X 537A', 'Ro 2-2985', 'UNII-W7V2ZZ2FWB', 'Lasalocide [INN-French]', 'Lasalocidum [INN-Latin]', 'W7V2ZZ2FWB', 'Lasalocido [INN-Spanish]', 'EINECS 247-401-9', 'X-537A', 'NSC 243048', 'Ro-22985', 'NSC-243048', 'RO-2-2985', 'DTXSID9048485', 'CHEBI:92181', 'NSC243048', '6-(7-(5-Ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-', 'Benzoic acid, 6-((3R,4S,5S,7R)-7-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-', 'Benzoic acid, 6-(7(R)-(5(S)-Ethyl-5-(5(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furanyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-', 'Benzoic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-, (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-', 'Lasalocide (INN-French)', 'Lasalocidum (INN-Latin)', 'Lasalocido (INN-Spanish)', 'LASALOCID (MART.)', 'LASALOCID [MART.]', '2,3-Cresotic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-, (-)-', '6-(7(R)-(5(S)-Ethyl-5-(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2,3-cresotic acid', 'Bovatec R', 'Antibiotic X 537', '6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-benzoic acid', '6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid', '6-{7-[(5S)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methylperhydro-2H-pyran-2-yl)-5-ethyl-3-methyloxolan-2-yl](4S,5S,3R,7R)-4-hydroxy-3,5-dimethyl-6-oxononyl}-2-hydroxy-3-methylbenzoic acid', 'NSC243046', 'Lasalocid [USAN:INN:BAN]', 'Lasalocid-A', 'Crystalyx Iono-Lyx', '6-((3R,4S,5S,7R)-7-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid', '6-[7(R)-[5(S)-Ethyl-5-(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl]-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl]-2,3-cresotic acid', 'Ionophore X-537A', 'Antibiotic X-537A', 'LASALOCID [INN]', 'Lasalocid-A;Ionophore X-537A;Antibiotic X-537A', 'Lasalocid (USAN/INN)', 'LASALOCID [USAN]', '25999-20-6', 'Prestwick0_000828', 'Prestwick1_000828', 'Prestwick2_000828', 'Prestwick3_000828', 'LASALOCID A [MI]', 'Lasalocid (X 537 A)', 'BSPBio_000755', '6-(7(R)-(5(S)-Ethyl-5-(5(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2,3-cresotic acid', ""MoorMan's Cattle Minerals BT"", 'SCHEMBL259623', 'SPBio_002676', 'LASALOCID [GREEN BOOK]', 'BPBio1_000831', 'CHEMBL145347', 'MEGxm0_000441', 'DTXCID5028459', 'ACon0_000529', 'ACon1_002071', 'BBMULGJBVDDDNI-OWKLGTHSSA-N', 'HY-B1071', 'LMPK09000002', 'AKOS030526123', 'CS-4627', 'DB11423', 'NCGC00179860-02', '(2R-(2alpha(2S*(3R*,4S*,5S*,7R*)3S*,5S*),5alpha,6beta))-6-(7-(5-Ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-3-methylsalicylic acid', 'Benzoic acid,6-[7-[5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-, [2R-[2a[2S*(3R*,4S*,5S*,7R*),3S*,5S*],5a,6b]]-', 'NS00011831', 'D04671', 'F85230', 'A919355', 'J-016218', 'Q3827314', 'Purina Sugar Mag Block 1440 BVT Medicated Mineral Block', '(1S,9S)-1,5:6,9-Dianhydro-9-[(3R,5S,6S,7R)-9-(2-carboxy-3-hydroxy-4-methylphenyl)-6-hydroxy-5,7-dimethyl-4-oxononan-3-yl]-3,4,7,8-tetradeoxy-6-ethyl-2-C-ethyl-1,8-dimethyl-D-galacto-nonitol', '6-[(3R, 4S, 5S, 7R)-7-[(2S, 3S, 5S)-5-ethyl-5-[(2R, 5R, 6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3, 5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid', '6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-4-hydroxy-3,5-dimethyl-6-oxo-nonyl]-2-hydroxy-3-methyl-benzoic acid', '6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid', 'Avatec, Bovatec 150 FP, Bovatec 68 Type A Medicated Article, Bovatec 91, Bovatec Liquid 20 (liquid Type A Article)', 'D-galacto-Nonitol, 1,5:6,9-dianhydro-9-C-[(1R,3S,4S,5R)-7-(2-carboxy-3-hydroxy-4-methylphenyl)-1-ethyl-4-hydroxy-3,5-dimethyl-2-oxoheptyl]-3,4,7,8-tetradeoxy-2,6-di-C-ethyl-8-methyl-1-C-methyl-, (1S,9 S)-', 'NCGC00179860-02!6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid', 'Antibiotic X-537A;Lasalocid-A;X-537A;Ionophore X-537A', 'Lasalocid-A; Ionophore X-537A; Antibiotic X-537A', 'lasalocid', 'Lasalocid', '25999-31-9']"	590.381869	5.215680000000006	both	mcebio	pluskal_mce_1D1_P20_id
USYRQXDHKXGTCK-UHFFFAOYSA-N	USYRQXDHKXGTCK	Cc1cc(N2CCCCC2)nc2ccccc12	Cc1cc(N2CCCCC2)nc2ccccc12	5465-86-1	['5465-86-1', 'ML204', '4-methyl-2-(piperidin-1-yl)quinoline', 'ML 204', '4-methyl-2-piperidin-1-ylquinoline', '4-Methyl-2-(1-piperidinyl)-quinoline', '4-Methyl-2-(1-piperidinyl)quinoline', '5465-86-1 (free base)', 'VU0024172-3', 'NSC25850', 'ML-204', 'Cambridge id 5563912', 'MLS001007138', '4-methyl-2-piperidinoquinoline', 'cid_230710', 'GTPL4255', '4-methyl-2-piperidino-quinoline', 'CHEMBL1459962', 'SCHEMBL14975993', 'BDBM77617', 'DTXSID30282438', 'EX-A938', 'HMS2704E20', 'HMS3886N12', 'BCP28617', 'MFCD00817920', 'NSC 25850', 'NSC-25850', 's8691', 'STL305647', '4-methyl-2-piperidin-1-yl-quinoline', 'AKOS001038156', 'ML204; ML-204', 'CCG-266772', 'NCGC00379188-02', 'AC-35312', 'AS-55848', 'DA-42126', 'HY-12949', 'ML204, >=98% (HPLC)', 'SMR000352458', '4-Methyl-2-(1-piperidinyl)-quinoline;ML204', 'F17389', 'EN300-1212518', 'A870393', 'SR-01000493928', 'SR-01000493928-1', 'Q27086998', 'Z31192917', 'ML204 hydrochloride', '2070015-10-8', 'ML204 (hydrochloride)', 'ML204 HCl', '4-Methyl-2-(piperidin-1-yl)quinoline hydrochloride', 'ML204hydrochloride', 'MLS003227299', 'BCP26231', 'HY-12949A', 'AKOS032945007', 'CS-5790', 'BS-15926', 'SMR001910944', 'VU0024172-4', 'D84044', '4-methyl-2-piperidin-1-ylquinoline;hydrochloride', 'ML 204 HCl; ML204 hydrochloride; ML 204 hydrochloride; ML-204 hydrochloride', '2-Piperidino-4-methylquinoline', 'FT-0699829', '5465-86-1', 'ML204 (hydrochloride)', '2070015-10-8']	226.146999	2.669780000000001	positive	mcebio	pluskal_mce_1D1_P21_id
YBPIBGNBHHGLEB-UHFFFAOYSA-N	YBPIBGNBHHGLEB	Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1	Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1	371942-69-7	"['371942-69-7', 'YM201636', 'YM-201636', 'YM 201636', ""6-Amino-N-[3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridinecarboxamide"", ""3-pyridinecarboxamide, 6-amino-N-[3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl]-"", 'CHEMBL2178735', ""6-amino-N-(3-(4-morpholinopyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenyl)nicotinamide"", ""6-amino-n-(3-(4-(4-morpholinyl)pyrido(3',2'-4,5)furo(3,2-d)pyrimidin-2-yl)phenyl)-3-pyridinecarboxamide"", '6-Amino-N-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]pyridine-3-carboxamide', 'C25H21N7O3', '6-AMINO-N-{3-[6-(MORPHOLIN-4-YL)-8-OXA-3,5,10-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAEN-4-YL]PHENYL}PYRIDINE-3-CARBOXAMIDE', 'MLS006010997', 'SCHEMBL258416', 'CHEBI:91382', 'DTXSID90433303', 'EX-A037', 'BCPP000006', 'HMS3229J15', 'HMS3295C07', 'HMS3654F03', 'AMY23718', 'BCP01972', 'BDBM50590928', 'MFCD16038303', 's1219', 'AKOS027250783', 'CCG-264866', 'CS-0592', 'NCGC00346683-01', 'NCGC00346683-09', '6-amino-N-[3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenyl]pyridine-3-carboxamide', 'AS-16693', 'HY-13228', 'SMR004702795', 'SW218129-2', 'YM201636 is known as a PIKfyve Inhibitor.', 'A19418', 'J-518249', 'BRD-K48488978-001-01-2', 'Q27163245', 'YM-201636,CAS:371942-69-7', ""6-Amino-N-(3-(4-(4-morpholinyl)pyrido[3'2':4,5]furo[3,2-d]pyrimidin-2-yl)phenyl)-3-pyridine carboxamide"", '6-amino-N-[3-[4-(4-morpholinyl)-2-pyrido[2,3]furo[2,4-b]pyrimidinyl]phenyl]-3-pyridinecarboxamide', ""6-Amino-N-[3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridinecarboxamide;YM-201636"", ""6-Amino-N-{3-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl}pyridine-3-carboxamide"", 'FT-0756177', '371942-69-7', 'YM-201636', '371942-69-7']"	467.170588	1.0706999999999995	both	mcebio	pluskal_mce_1D1_P21_id
BOOMBLZEOHXPPX-BQYQJAHWSA-N	BOOMBLZEOHXPPX	Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(C=CC(=O)O)c12	Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12	Safusidenib	['Safusidenib', 'Safusidenib [INN]', 'RCK8KK7SB9', 'UNII-RCK8KK7SB9', '1898206-17-1', '(E)-3-(1-(5-(1-Fluoro-1-methyl-ethyl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-indol-4-yl)prop-2-enoic acid', '(E)-3-(1-(5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid', '2-Propenoic acid, 3-(1-((5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl)carbonyl)-3-methyl-1H-indol-4-yl)-, (2E)-', '2-Propenoic acid, 3-[1-[[5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl]carbonyl]-3-methyl-1H-indol-4-yl]-, (2E)-', 'AB-291 free acid', 'DS-1001 free acid', 'CHEMBL4651002', 'SCHEMBL19216573', 'SCHEMBL25380047', 'GTPL11884', 'BDBM278559', 'BDBM278589', 'US10040791, Example 21', 'US10040791, Example 51', 'HY-145594', 'CS-0376579', '(2E)-3-(1-{[5-(1,1- Difluoroethyl)-3-(2,4,6- trichlorophenyl)-1,2-oxazol-4- yl]carbonyl}-3-methyl-1H- indol-4-yl)prop-2-enoic acid', '(2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid', '(2E)-3-[1-[[5-(1-Fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl]carbonyl]-3-methyl-1H-indol-4-yl]-2-propenoic acid', '(E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid', '7SU', '1898207-64-1', 'DS-1001b', 'Safusidenib erbumine', '2-Methylpropan-2-amine (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylate', '9J2M48GC2M', 'AB291', 'AB-291', 'DS1001', 'DS-1001', '(E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid;2-methylpropan-2-amine', '2-Methylpropan-2-amine(E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylate', 'UNII-9J2M48GC2M', 'C29H29Cl3FN3O4', 'CHEMBL4650282', 'SCHEMBL21594647', 'EX-A3255', 'YAD20764', 'MFCD32263044', 's8881', 'DS-1001b (DS 1001)', 'AC-36365', 'BS-16200', 'HY-129545', 'CS-0106571', 'D81433', 'A930457', 'Safusidenib', 'DS-1001b', '1898207-64-1']	534.031618	6.528540000000005	negative	mcebio	pluskal_mce_1D1_P21_id
NZNTWOVDIXCHHS-LSDHHAIUSA-N	NZNTWOVDIXCHHS	Cc1cc(Nc2nc(NC3CCCCC3N)ncc2C(N)=O)ccc1	Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1	1194961-19-7	['1194961-19-7', 'PRT-060318', '2-{[(1r,2s)-2-Aminocyclohexyl]amino}-4-[(3-Methylphenyl)amino]pyrimidine-5-Carboxamide', 'PRT 060318', '2-(((1R,2S)-2-Aminocyclohexyl)amino)-4-(m-tolylamino)pyrimidine-5-carboxamide', 'PRT060318', 'PRT318', 'CHEMBL1235110', 'PRT-060318(PRT318)', 'P142-76', '2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(3-methylphenyl)amino]-', '1194961-19-7 (free base)', 'PRT 318', 'NZNTWOVDIXCHHS-LSDHHAIUSA-N', 'SCHEMBL2386521', 'PRT-060318 2HCl', 'EX-A1995', 'PRT-060318;PRT318;2-(((1R,2S)-2-aminocyclohexyl)amino)-4-(m-tolylamino)pyrimidine-5-carboxamide;PRT060318', 'BDBM50396073', 'MFCD28155088', 'AKOS026674080', 'CS-6283', 'DB08361', 'PRT-060318; PRT318', 'AC-29038', 'AS-16333', 'HY-12974', 'NS00069627', 'C71647', 'Q27097576', '2-(cis-2-aminocyclohexylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide', 'rel-2-(((1R,2S)-2-Aminocyclohexyl)amino)-4-(m-tolylamino)pyrimidine-5-carboxamide', '227450-09-1', 'P5C', '1194961-19-7', 'PRT-060318', '1194961-19-7']	340.201159	1.0580700000000005	both	mcebio	pluskal_mce_1D1_P21_id
HZZXWFWVQWMGAR-UHFFFAOYSA-N	HZZXWFWVQWMGAR	COC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O	COC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O	MCL-1/BCL-2-IN-3	['MCL-1/BCL-2-IN-3', '2163793-55-1', 'CHEMBL4591149', 'methyl 6-[2-[6-(4-bromophenyl)sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl]ethylamino]-6-oxohexanoate', 'BDBM50505349', 'AKOS040733690', 'MS-30292', 'HY-129701', 'CS-0107078', 'G17134', 'Methyl 6-((2-(6-((4-bromophenyl)thio)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)amino)-6-oxohexanoate', 'Methyl6-((2-(6-((4-bromophenyl)thio)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)amino)-6-oxohexanoate', 'MCL-1/BCL-2-IN-3', 'MCL-1/BCL-2-IN-3', '2163793-55-1']	568.066755	4.445240000000004	both	mcebio	pluskal_mce_1D1_P21_id
ZVNYJIZDIRKMBF-UHFFFAOYSA-N	ZVNYJIZDIRKMBF	COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1	COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1	vesnarinone	['vesnarinone', '81840-15-5', 'OPC-8212', 'Piteranometozine', 'Arkin-Z', 'Arkin', '6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one', 'Arkin Z', '5COW40EV8M', '6-(4-(3,4-dimethoxybenzoyl)piperazin-1-yl)-3,4-dihydroquinolin-2(1H)-one', '6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydro-2(1h)-quinolinone', 'CHEMBL17423', 'Piperazine, 1-(3,4-dimethoxybenzoyl)-4-(1,2,3,4-tetrahydro-2-oxo-6-quinolinyl)-', 'Vesnarinonum [Latin]', 'Vesnarinona [Spanish]', 'Vesnarinona', 'Vesnarinonum', 'Vesnarinone [USAN:INN:JAN]', 'CCRIS 1451', 'DRG-0210', 'UNII-5COW40EV8M', 'BRN 5644229', 'Arkin (TN)', 'Arkin Z (TN)', 'VESNARINONE [MI]', '1-(1,2,3,4-Tetrahydro-2-oxo-6-quinolyl)-4-veratroylpiperazine', '6-(4-(3,4-Dimethoxybenzoyl)-1-piperazinyl)-3,4-dihydro-2(1H)-', 'Vesnarinone(OPC8212)', 'VESNARINONE [INN]', 'VESNARINONE [JAN]', 'VESNARINONE [USAN]', '1-(3,4-Dimethoxybenzoyl)-4-(1,2,3,4-tetrahydro-2-oxo-6-quinolinyl)piperazine', '3,4-Dihydro-6-(4-(3,4-dimethoxybenzoyl)-1-piperazinyl)-2(1H)-quinolinone', 'VESNARINONE [VANDF]', 'VESNARINONE [MART.]', 'SCHEMBL50993', 'VESNARINONE [WHO-DD]', 'Vesnarinone (JAN/USAN/INN)', 'CHEBI:31237', 'DTXSID80231411', 'EX-A718', 'ZVNYJIZDIRKMBF-UHFFFAOYSA-N', 'BCP15943', 'BDBM50016980', 'MFCD00867124', 'OPC-8212; Piteranometozine; Arkin', '6-(4-(3,4-Dimethoxybenzoyl)-1-piperazinyl)-3,4-dihydro-2(1H)-quinolone', 'AKOS027475338', 'CS-5387', 'DB12082', 'NCGC00510509-02', 'HY-15297', 'MS-26657', 'FT-0630896', 'NS00069189', 'OPC 8212;OPC-8212;OPC8212', 'D01690', 'A857063', 'J-690354', 'Q7923264', '6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydrocarbostyril', 'BENZYL2-ACETAMIDO-4,6-O-BENZYLIDENE-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE', '[4-(3,4-Dihydro-quinolin-6-yl)-piperazin-1-yl]-(3,4-dimethoxy-phenyl)-methanone', '3,4-Dihydro-6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-2-(1H)-quinolinone', '6-[4-(3,4-Dimethoxy-benzoyl)-piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one', '6-[4-(3,4-Dimethoxy-benzoyl)-piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one(OPC-8212)', '6-{4-[(3,4-dimethoxyphenyl)carbonyl]piperazin-1-yl}-1,2,3,4-tetrahydroquinolin-2-one', '5-{3-[3-(2-Chloro-4-fluorophenoxy)-1-azetidinyl]-5-(methoxymethyl)-4H-1,2,4-triazol-4-yl}-2-methoxypyridine', 'DB-056556', 'OPC-8212;OPC8212;OPC 8212', 'vesnarinone', 'Vesnarinone', '81840-15-5']	395.184506	0.7554400000000008	positive	mcebio	pluskal_mce_1D1_P21_id
SIQGKPGBLYKQBB-UHFFFAOYSA-N	SIQGKPGBLYKQBB	Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1	Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1	ML213	['ML213', '489402-47-3', 'N-mesitylbicyclo[2.2.1]heptane-2-carboxamide', 'ML 213', 'ML-213', 'N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide', 'CHEMBL1703636', 'CID-3111211', 'N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-6-carboxamide', 'Bicyclo[2.2.1]heptane-2-carboxylic acid (2,4,6-trimethyl-phenyl)-amide', 'SMR000514557', 'N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-3-carboxamide', 'CID3111211', 'N-(2,4,6-Trimethylphenyl)-bicyclo[2.2.1]heptane-2-carboxamide', 'Oprea1_116161', 'Oprea1_569412', 'MLS001211210', 'MLS003370512', 'GTPL7665', 'JHICC03001', 'SCHEMBL2231882', 'CHEBI:91537', 'DTXSID80389360', 'REGID_for_CID_3111211', 'HMS2821C12', 'BCP06878', 'EX-A2551', 'BDBM50465775', 'HB1064', 's6553', 'AKOS003240435', 'AKOS022071351', 'CS-6933', 'CID 3111211', 'AC-36129', 'AS-16685', 'HY-101843', 'ML-213(CID-3111211)', 'VU0448090-1', 'Q27087011', '(1S,4R)-N-Mesitylbicyclo[2.2.1]heptane-2-carboxamide', 'N-(2,4,6-Trimethylphenyl)-bicyclo[2 .2.1]heptane-2-carboxamide', 'bicyclo[2.2.1]heptane-2-carboxylic acid (2,4,6-trimethyl phenyl)amide', 'STK373915', 'ML213', 'ML213', '489402-47-3']	257.177964	3.4418200000000025	positive	mcebio	pluskal_mce_1D1_P21_id
MVLOQULXIYSERZ-UHFFFAOYSA-N	MVLOQULXIYSERZ	NC(=NOCC(O)CN1CCCCC1)c1cnccc1	N/C(=N\OCC(O)CN1CCCCC1)c1cnccc1	BGP-15 free base	"['BGP-15 free base', '66611-38-9', '28ENT76V8K', '3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-', 'NP-51', '(+/-)-O-(3-Piperidino-2-hydroxy-1-propyl)nicotinic acid amidoxime', 'UNII-28ENT76V8K', '3-Pyridinecarboximidamide, N-[2-hydroxy-3-(1-piperidinyl)propoxy]-', 'SCHEMBL2325445', 'CHEMBL4747845', 'SCHEMBL12998977', 'DTXSID201170597', 'EX-A1307', 'AC-33042', 'N-(2-hydroxy-3-(piperidin-1-yl)propoxy)nicotinimidamide', '3-Pyridinecarboximidamide,N-[2-hydroxy-3- (1-piperidinyl)propoxy]-', '3-Pyridinecarboximidamide,N-[2-hydroxy-3-(1-piperidinyl)propoxy]-', 'n-[2-hydroxy-3-(1-piperidinyl)propoxy]-3-pyridinecarboximidamide', '66611-37-8', '937402-06-7', 'BGP-15', 'N-(2-Hydroxy-3-(piperidin-1-yl)propoxy)nicotinimidamide dihydrochloride', '3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-, hydrochloride (1:2)', 'RLN2GTG4YS', ""N'-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidamide;dihydrochloride"", '3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-, dihydrochloride', 'BGP-15 2HCl', 'UNII-RLN2GTG4YS', 'BGP 15;BGP15', 'SCHEMBL3067994', 'CHEMBL5027913', 's8370', 'AKOS026745444', 'CCG-268039', 'CS-6045', 'AS-16983', 'BGP-15, >=98% (HPLC)', 'HY-100828', 'N-(2-Hydroxy-3-(piperidin-1-yl)propoxy)nicotinimidamide 2HCl', 'R,S-O-(3-PIPERIDINO-2-HYDROXY-1-PROPYL)-NICOTINIC ACID AMIDOXIME DIHYDROCHLORIDE', 'BGP-15 free base', 'BGP-15', '66611-37-8']"	278.174276	0.5105900000000001	positive	mcebio	pluskal_mce_1D1_P21_id
CEUMAXLRGBKFQP-UHFFFAOYSA-N	CEUMAXLRGBKFQP	Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1	Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1	Autophinib	['Autophinib', '1644443-47-9', '6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine', 'CHEMBL4639853', '6-Chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)-pyrimidinamine', 'BCP25844', 'EX-A1537', 'BDBM50543600', 's8596', 'ZB1499', 'CCG-267994', 'CS-7665', 'AC-35537', 'BS-16113', 'HY-101920', 'F20853', 'Autophinib', 'Autophinib', '1644443-47-9']	346.058116	1.4842599999999997	both	mcebio	pluskal_mce_1D1_P21_id
QQWUGDVOUVUTOY-UHFFFAOYSA-N	QQWUGDVOUVUTOY	COc1c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	COc1c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	761439-42-3	"['761439-42-3', 'NVP-TAE684', 'TAE684', 'NVP-TAE 684', 'TAE-684', '5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine', 'TAE684 (NVP-TAE684)', 'TAE 684', 'NVT-TAE-684', '5-Chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-2,4-pyrimidinediamine', 'CHEMBL509032', 'EH1713MN4K', 'BDBM50242742', ""5-Chloro-N-[2-Methoxy-4-[4-(4-Methylpiperazin-1-Yl)piperidin-1-Yl]phenyl]-N'-(2-Propan-2-Ylsulfonylphenyl)pyrimidine-2,4-Diamine"", 'UNII-EH1713MN4K', 'NVP-TAE684-TAE 684', '5-CHLORO-N2-{2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL}-N4-[2-(PROPANE-2-SULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE', 'GUI', 'Kinome_1205', 'Nv--tae684', 'MLS006010970', 'SCHEMBL282775', 'GTPL5714', 'CHEBI:91338', 'DTXSID30227001', 'EX-A427', 'BCPP000143', 'BDBM482158', 'HMS3265E03', 'HMS3265E04', 'HMS3265F03', 'HMS3265F04', 'BCP01828', 'MFCD11977634', 'NSC764041', 's1108', 'AKOS005145672', 'BCP9001015', 'CCG-270242', 'ES-0036', 'NSC-764041', 'SB19385', 'NCGC00238453-01', 'NCGC00238453-02', 'NCGC00238453-07', '2,4-Pyrimidinediamine, 5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-', '5-chloro-2-N-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-4-N-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', 'AC-33167', 'HY-10192', 'SMR004702774', 'A9654', 'J-517400', 'BRD-K50140147-001-01-0', 'Q27088117', '5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine', ""5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N''-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE"", '5-chloro-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N~4~-{2-[(1-methylethyl)sulfonyl]phenyl}pyrimidine-2,4-diamine', '5-Chloro-n2-[2-Methoxy-4-[4-(4-Methyl-1-piperazinyl)-1-Piperidinyl]phenyl]-n4-[2-[(1-Methylethyl)sulfonyl]phenyl]-2,4-pyrimidinediam ine', '5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-pyperidinyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-2,4-Pyrimidinediamine', 'FT-0700362', 'EC-000.2345', '761439-42-3', 'NVP-TAE 684', '761439-42-3']"	613.260187	2.550630000000001	positive	mcebio	pluskal_mce_1D1_P21_id
DHZNMEIBMACSFH-UHFFFAOYSA-N	DHZNMEIBMACSFH	Cc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1	Cc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1	10-tosyl-10H-phenoxazine	['10-tosyl-10H-phenoxazine', 'PSB-12062', '55476-47-6', '10-(4-methylphenyl)sulfonylphenoxazine', 'CHEMBL2180160', 'Oprea1_008733', '10H-Phenoxazine, 10-[(4-methylphenyl)sulfonyl]-', 'GTPL9542', 'EX-A7266', 'BDBM50399183', 'N-(p-methylphenyl)sulfonylphenoxazine', 'AKOS027422597', 'CS-6918', 'compound 21 [PMID: 23075067]', 'AS-16767', 'HY-101910', 'N-(p-Methylphenylsulfonyl)phenoxazineN-(p-Methylphenylsulfonyl)phenoxazine', 'N-(p-Methylphenylsulfonyl)phenoxazine', '10-tosyl-10H-phenoxazine', 'PSB-12062', '55476-47-6']	337.077264	2.778960000000001	missing	mcebio	pluskal_mce_1D1_P22_id
HVQXFGHHSFTACS-UHFFFAOYSA-N	HVQXFGHHSFTACS	N#Cc1cc2c(NC3CCC(N4CCOCC4)CC3)ncnc2cc1	N#Cc1cc2c(NC3CCC(N4CCOCC4)CC3)ncnc2cc1	IRAK4-IN-1	['IRAK4-IN-1', '1820787-94-7', 'CHEMBL4070214', '4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile', 'IRAK4-IN-1?', 'SCHEMBL17209435', 'SCHEMBL17259169', 'BCP32795', 'VXC78794', 'BDBM50242697', 'AKOS040758568', 'CS-7925', 'MS-25130', 'HY-101922', 'N16967', '4-(((1r,4r)-4-morpholinocyclohexyl)amino)quinazoline-6-carbonitrile', '4-((trans-4-Morpholinocyclohexyl)amino)quinazoline-6-carbonitrile', '4-{[(1r,4r)-4-(morpholin-4-yl)cyclohexyl]amino}quinazoline-6-carbonitrile', 'IRAK4-IN-1', 'IRAK4-IN-1', '1820787-94-7']	337.19026	1.6930399999999992	both	mcebio	pluskal_mce_1D1_P22_id
BHTRKEVKTKCXOH-BJLOMENOSA-N	BHTRKEVKTKCXOH	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	TAUROCHENODEOXYCHOLIC ACID	['TAUROCHENODEOXYCHOLIC ACID', '516-35-8', 'Taurochenodeoxycholate', 'Taurochenodesoxycholic acid', 'Chenyltaurine', 'Chenodeoxycholyltaurine', '12-Deoxycholyltaurine', 'Taurine chenodeoxycholate', 'TCDCA', 'Chenodeoxycholoyltaurine', '12-Desoxycholyltaurine', 'CHEMBL185878', 'CHEBI:16525', '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid', '651KU15938', 'N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine', '2-[(3a,7a-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate', 'C26H45NO6S', 'Ursodeoxycholic acid;UDCA', 'ST 24:1;O3;T', 'TUD', 'Taurochenodesoxycholate', 'Taurochenodesoxycholicacid', '6009-98-9', 'n-(3a,7a-dihydroxy-5b-cholan-24-oyl)-taurine', 'SCHEMBL56780', 'GTPL4747', 'SCHEMBL20261728', 'DTXSID101020121', 'HMS3885A10', 'UNII-651KU15938', 'HY-N2027', 'BDBM50375595', 'LMST05040005', 'MFCD00232922', 's3865', 'AKOS025290383', 'Taurochenodeoxycholic Acid-d5 (Major)', 'CCG-269686', 'CS-6329', 'DB08833', 'Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-', 'BS-16963', 'NCI60_028900', 'NS00015189', 'C05465', 'Q7688892', '3a,7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide', '2-([3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan24-yl]amino)ethanesulfonic acid', '2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', '3.ALPHA.,7.ALPHA.-DIHYDROXY-N-(2-SULFOETHYL)-5.BETA.-CHOLAN-24-AMIDE', 'Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine', '2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid', '2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonicacid', '2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid', '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonicacid', '2-{[(3beta,5beta,7alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid', '2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid', 'Taurochenodeoxycholic acid (sodium salt)', 'Sodium taurochenodeoxycholate', 'Taurochenodeoxycholic acid sodium salt', 'Taurochenodeoxycholic acid (sodium)', 'Sodium taurochenodesoxycholate', 'sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate', 'P2SD3PHQ3Y', 'NSC-681055', 'CHENYL TAURINE SODIUM', 'MFCD00036745', 'CHEMBL2028546', 'NSC 681055; Sodium taurochenodeoxycholate; Sodium taurochenodesoxycholate', 'HY-N1429', 'AKOS025290391', 'AC-34541', 'AS-74617', 'TAUROCHENODEOXY CHOLATE SODIUM SALT', 'CS-0016858', 'A869050', 'TAURINE, N-(3.ALPHA.,7.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OYL)-, MONOSODIUM SALT', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.ALPHA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, MONOSODIUM SALT', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.ALPHA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, SODIUM SALT (1:1)', 'Ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1)', 'sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonate', '12-Deoxycholyltaurine (sodium salt)', 'TAUROCHENODEOXYCHOLIC ACID', 'Taurochenodeoxycholic acid (sodium salt)', '6009-98-9']	499.296759	3.3973000000000013	negative	mcebio	pluskal_mce_1D1_P22_id
GVOUFPWUYJWQSK-UHFFFAOYSA-N	GVOUFPWUYJWQSK	CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1	CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1	cyclofenil	"['cyclofenil', '2624-43-3', 'Ondogyne', 'Ondonid', 'Sexovid', 'Cyclofenyl', 'Cyclopenil', 'Cyclophenyl', 'Fertodur', 'Rehibin', 'Sanocrisin', 'Sexadieno', 'Sexovar', 'Oginex', 'Neoclym', 'ICI 48213', '(Cyclohexylidenemethylene)bis(4,1-phenylene) diacetate', 'F 6066', ""4,4'-(Cyclohexylidenemethylene)diphenol diacetate ester"", '(Cyclohexylidenemethylene)-bis(4,1-phenylene) diacetate', 'H 3452', 'Cyclophenil', 'F-6066', 'ICI-48213', 'NSC-86464', 'Bis(p-hydroxyphenyl)cyclohexyldienemethane diacetate', 'DTXSID4022866', 'J468V64WZ1', 'CFN', ""4,4'-(Cyclohexylidenemethylene)bisphenol 1,1'-Diacetate"", 'NCGC00165767-02', '[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate', 'DTXCID002866', 'Ciclofenilo', 'Cyclofenilum', 'Cyclofenilum [INN-Latin]', 'Ciclofenilo [INN-Spanish]', 'NSC 86464', 'CAS-2624-43-3', 'Cyclofenil [INN:BAN:DCF:JAN]', 'EINECS 220-089-1', 'BRN 2014687', 'UNII-J468V64WZ1', 'AI3-52271', 'Phenol, 4-((4-(acetyloxy)phenyl)cyclohexylidenemethyl)-, acetate', 'Sexovid (TN)', 'p-Cresol, diacetate', 'Bis-(p-hydroxyphenyl)-cyclohexylidenemethane diacetate', '4-(Cyclohexylidenemethylene)-bis-phenol', 'Bis(p-acetoxyphenyl)cyclohexylidenemethane', 'CYCLOFENIL [MI]', 'Cyclofenil (JAN/INN)', 'CYCLOFENIL [INN]', 'CYCLOFENIL [JAN]', 'F6066', ""4,4'-(Cyclohexylidenmethylen)diphenyl diacetat"", 'CYCLOFENIL [MART.]', 'CYCLOFENIL [WHO-DD]', 'NCIOpen2_009345', 'SCHEMBL132246', '(Cyclohexylidenemethylene)bis(4,1-phenylene)diacetate', 'CHEMBL141305', '(cyclohexylidenemethanediyl)dibenzene-4,1-diyl diacetate', 'CHEBI:31446', 'BCP29796', ""Cyclofenil,4,4'-(Cyclohexylidenemethylene)bisphenol1,1'-diacetate"", 'NSC86464', 'Tox21_112259', 'BDBM50523931', 'MFCD00190153', 's5393', 'AKOS015900207', 'p-CRESOL, alpha-CYCLOHEXYLIDENE-alpha-(p-HYDROXYPHENYL)-, DIACETATE', 'Tox21_112259_1', 'CCG-268218', 'CS-W011816', 'DB13472', 'HY-W011100', 'NCGC00165767-01', 'NCGC00165767-03', 'NCGC00165767-04', 'AC-22576', 'AS-69834', 'Cyclofenil, >=98% (HPLC), white solid', 'bis-(p-acetoxyphenyl)-cyclohexylidenemethane', 'NS00021958', 'C74360', 'D01281', 'A877295', 'Cyclophenil; F 6066; F6066;F-6066;Ondogyne', 'Q513583', 'SR-01000944933', 'J-016345', 'SR-01000944933-1', 'BRD-K68996996-001-01-7', '4-{[4-(acetyloxy)phenyl](cyclohexylidene)methyl}phenyl acetate', 'DB-046909', ""Cyclofenil,4,4\\'-(Cyclohexylidenemethylene)bisphenol1,1\\'-diacetate"", 'cyclofenil', 'Cyclofenil', '2624-43-3']"	364.167459	4.268960000000003	missing	mcebio	pluskal_mce_1D1_P22_id
KHPCIHZXOGHCLY-UHFFFAOYSA-N	KHPCIHZXOGHCLY	Nc1ncc(-c2cc(-c3ccc(Cl)cc3)c(N)nc2)cc1	Nc1ncc(-c2cc(-c3ccc(Cl)cc3)c(N)nc2)cc1	1811510-56-1	"['1811510-56-1', 'PF-06260933', 'PF-6260933', ""5-(4-Chlorophenyl)-[3,3'-bipyridine]-6,6'-diamine"", ""5-(4-Chlorophenyl)-[3,3']bipyridinyl-6,6'-diamine"", 'CHEMBL3754515', '5-(6-aminopyridin-3-yl)-3-(4-chlorophenyl)pyridin-2-amine', 'GTPL13265', 'TQR1219', 'BCP28968', 'EX-A4547', 'BDBM50134771', 's6499', 'AKOS037515548', 'CS-8001', 'compound 16 [PMID: 26617966]', 'NCGC00480754-01', 'HY-19562', 'MS-24255', 'PF6260933', 'G15924', 'A902642', 'PF06260933; PF 06260933', 'PF 6260933', '1811510-56-1', 'PF-06260933', '1811510-56-1']"	296.082874	2.10714	positive	mcebio	pluskal_mce_1D1_P22_id
VVWGPQZBDQVQRC-RMKNXTFCSA-N	VVWGPQZBDQVQRC	O=C(C=Cc1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O	O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O	SBI-0640756	['SBI-0640756', '1821280-29-8', '(E)-6-Chloro-3-(3-(5-fluoropyridin-3-yl)acryloyl)-4-phenylquinolin-2(1H)-one', '2205871-61-8', 'SCHEMBL19857722', 'SCHEMBL19857734', 'BCP23633', 'EX-A2800', 'WXC28029', 's8181', 'AKOS032944926', 'CCG-268701', 'CS-5696', 'AC-36274', 'BS-15707', 'HY-19560', 'SBI-0640756?', 'D80610', 'SBI-0640756, >=98% (HPLC)', 'SBI 0640756;SBI0640756;SBI 756;SBI756;SBI-756', '6-chloro-3-[(E)-3-(5-fluoropyridin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one', 'SBI-756', 'SBI 0640756', 'SBI0640756', 'SBI-0640756', 'SBI-0640756', '1821280-29-8']	404.072784	5.260730000000003	both	mcebio	pluskal_mce_1D1_P22_id
WBGKWQHBNHJJPZ-LECWWXJVSA-N	WBGKWQHBNHJJPZ	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	DESONIDE	"['DESONIDE', '638-94-8', 'Prednacinolone', 'Locapred', 'DesOwen', 'Desonate', 'Topifug', 'Desilux', 'Desonida', 'Desonidum', 'Verdeso', 'Apolar', 'Flusemidon', 'Hamiltoderm', 'Steroderm', 'Tridesilon', 'Reticus', 'Sterax', 'Zotinar', 'D-2083', 'desfluorotriamcinolone acetonide', 'Desonidum [INN-Latin]', 'Desonida [INN-Spanish]', 'DTXSID7046756', 'UNII-J280872D1O', '16alpha-hydroxyprednisole-16,17-acetonide', 'CHEBI:204734', '16-alpha-Hydroxyprednisole-16,17-acetonide', 'D2083', '16alpha,17alpha-isopropylidenedioxyprednisolone', 'EINECS 211-351-6', 'D 2083', '16alpha-hydroxyprednisolone-16alpha,17-acetonide', 'J280872D1O', 'NSC-759226', 'Tridesonit', 'DTXCID5026756', 'TRIDESILON COMPONENT DESONIDE', '11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone', 'NSC 759226', '(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one', 'DESONIDE COMPONENT OF TRIDESILON', 'Desonidum (INN-Latin)', 'Desonida (INN-Spanish)', 'DESONIDE (MART.)', 'DESONIDE [MART.]', 'DESONIDE (USP-RS)', 'DESONIDE [USP-RS]', '11beta,21-dihydroxy-16alpha,17-isopropylidenedioxypregna-1,4-diene-3,20-dione', '11beta,21-dihydroxy-16alpha,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', '11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione', 'Prednisolone-16,17-acetonide, 16-alpha-hydroxy-', 'DESONIDE (USP IMPURITY)', 'DESONIDE [USP IMPURITY]', 'DESONIDE (USP MONOGRAPH)', 'DESONIDE [USP MONOGRAPH]', 'Desonide [USAN:INN:BAN]', ""(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'CAS-638-94-8', 'Desowen (TN)', 'Verdeso (TN)', 'BUDESONIDE IMPURITY F (EP IMPURITY)', 'BUDESONIDE IMPURITY F [EP IMPURITY]', 'Lokara', 'MFCD00866151', 'Tridesilon Cream', 'NCGC00167983-01', 'NCGC00274065-01', ""(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho(2',1':4,5)indeno(1,2-d)(1,3)dioxol-2-one"", 'DESRX', 'desonide 0.05%', 'Desonide (USP/INN)', 'DESONIDE [USAN]', 'DESONIDE [INN]', 'DESONIDE [MI]', 'DESONIDE [VANDF]', 'DESONIDE [WHO-DD]', 'SCHEMBL3631', 'Desonide Ointment, 0.05%', 'DESONIDE [ORANGE BOOK]', 'GTPL7066', 'CHEMBL1201109', 'D07AB08', 'S01BA11', 'HMS3715P20', 'BCP04201', 'HY-B0248', 'PREGNA-1,4-DIENE-3,20-DIONE, 11,21-DIHYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (11.BETA.,16.ALPHA.)-', 'Tox21_112603', '16alpha-Hydroxyprednisolone Acetonide', 's1701', 'AKOS037643323', 'Tox21_112603_1', 'CCG-221279', 'DB01260', 'AS-13892', 'Pregna-1,4-diene-3,20-dione, 11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))-, (11beta,16alpha)-', 'D5578', 'NS00010533', 'D03696', 'F20496', 'AB01274712-01', 'AB01274712_02', 'EN300-7361932', 'Q904011', 'Q-101382', 'BRD-K21528677-001-03-6', 'Dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione', '(11beta,16alpha)-11,21-Dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna -1,4-diene-3,20-dione', '(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one', '16alpha,17-[1-Methylethylidenebis(oxy)]-11beta,21-dihydroxypregna-1,4-diene-3,20-dione (Desonide)', 'Budesonide Imp. F (EP); Desonide; 16alpha,17-[1-Methylethylidenebis(oxy)]-11beta,21-dihydroxypregna-1,4-diene-3,20-dione; Budesonide Impurity F', '16?,17-[1-Methylethylidenebis(oxy)]-11?,21-dihydroxypregna-1,4-diene-3,20-dione', 'DESONIDE', 'Desonide', '638-94-8']"	416.219889	2.326700000000001	negative	mcebio	pluskal_mce_1D1_P22_id
NGBFQHCMQULJNZ-UHFFFAOYSA-N	NGBFQHCMQULJNZ	Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1	Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1	Torasemide	['Torasemide', 'TORSEMIDE', '56211-40-6', 'Demadex', 'Luprac', 'Torasemida', 'Torasemidum', 'Unat', 'Torasemidum [INN-Latin]', 'Torasemida [INN-Spanish]', 'Torasemide anhydrous', 'Soaanz', 'Upcard', 'JDL 464', 'AC-4464', 'BM-02015', 'AC4464', 'AC 4464', 'JDL-464', 'BM 02015', 'N-(Isopropylcarbamoyl)-4-(m-tolylamino)pyridine-3-sulfonamide', 'CCRIS 6736', '1-Isopropyl-3-((4-m-toluidino-3-pyridyl)sulfonyl)urea', 'BM02.015', 'UNII-W31X2H97FB', 'Torasemide [INN]', 'BRN 0498515', 'N-(((1-Methylethyl)amino)carbonyl)-4-((3-methylphenyl)amino)-3-pyridinesulfonamide', 'Torsemide (Demadex)', 'CHEBI:9637', 'W31X2H97FB', 'Torasemide, Anhydrous', '1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea', 'DTXSID2023690', 'BM-02.015', 'Torsemide [USAN:USP]', '3-Pyridinesulfonamide, N-(((1-methylethyl)amino)carbonyl)-4-((3-methylphenyl)amino)-', 'MLS001165687', 'DTXCID203690', '1-{4-[(3-methylphenyl)amino]pyridine-3-sulfonyl}-3-(propan-2-yl)urea', '3-Pyridinesulfonamide, N-[[(1-methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]-', 'BM02015', 'Torsemide [USAN]', 'NCGC00016879-01', 'SMR000466313', 'Toradiur', 'Torsemide (USAN:USP)', 'CAS-56211-40-6', 'Torasemidum (INN-Latin)', 'Torasemida (INN-Spanish)', 'N-[(isopropylamino)carbonyl]-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide', 'TORASEMIDE (MART.)', 'TORASEMIDE [MART.]', 'TORSEMIDE (USP-RS)', 'TORSEMIDE [USP-RS]', 'TORSEMIDE (USP IMPURITY)', 'TORSEMIDE [USP IMPURITY]', 'TORASEMIDE (EP MONOGRAPH)', 'TORASEMIDE [EP MONOGRAPH]', 'TORSEMIDE (USP MONOGRAPH)', 'TORSEMIDE [USP MONOGRAPH]', 'Dilutol', 'Torocard', 'Sutril', 'Torrem', '1-ISOPROPYL-3-((4-M-TOLUIDINO-3-PYRIDYL)SULPHONYL)UREA', 'Torasemide N', '4-(3-methylanilino)-N-(propan-2-ylcarbamoyl)pyridine-3-sulfonamide', 'n-[[(1-methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]-3-pyridinesulfonamide', 'N-{[(1-methylethyl)amino]carbonyl}-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide', 'Torsemide (USP)', 'Demadex (TN)', 'Luprac (TN)', 'Torasemide (JAN/INN)', 'TORASEMIDE ANHYDROUS (EMA EPAR VETERINARY)', 'TORASEMIDE ANHYDROUS [EMA EPAR VETERINARY]', 'GJ-1090', 'N-((propan-2-yl)carbamoyl)-4-((3-methylphenyl)amino)pyridine-3-sulfonamide', 'N-(isopropylcarbamoyl)-4-((3-methylphenyl)amino)pyridine-3-sulfonamide', 'N-(isopropylcarbamoyl)-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide', 'N-[(propan-2-yl)carbamoyl]-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide', 'Torasemide anhydrous; 1-(1-Methylethyl)-3-[[4-[(3-methylphenyl)amino]pyridin-3-yl]sulfonyl]urea; N-[[(1-Methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]-3-pyridinesulfonamide', 'KS-1123', 'PW-2132', 'Spectrum_001776', 'TORSEMIDE [MI]', 'TORASEMIDE [JAN]', 'Prestwick0_001030', 'Prestwick1_001030', 'Prestwick2_001030', 'Prestwick3_001030', 'Spectrum2_001142', 'Spectrum3_001832', 'Spectrum4_000290', 'Spectrum5_001699', 'TORSEMIDE [VANDF]', 'CHEMBL1148', 'TORASEMIDE [WHO-DD]', 'SCHEMBL41184', 'BSPBio_001219', 'BSPBio_003503', 'KBioGR_000820', 'KBioSS_002257', 'cid_41781', 'MLS000759418', 'MLS001195611', 'MLS001424121', 'MLS006010744', 'BIDD:GT0623', 'SPECTRUM1505211', 'SPBio_001063', 'SPBio_003080', 'BPBio1_001341', 'GTPL7312', 'TORSEMIDE [ORANGE BOOK]', 'BDBM64107', 'KBio2_002256', 'KBio2_004824', 'KBio2_007392', 'KBio3_003008', 'Torasemide for system suitability', 'C03CA04', 'NGBFQHCMQULJNZ-UHFFFAOYSA-N', 'HMS1571M21', 'HMS1922N05', 'HMS2051L21', 'HMS2098M21', 'HMS2234N14', 'HMS3373G20', 'HMS3393L21', 'HMS3715M21', 'HMS3744G19', 'BCP07286', 'HY-B0247', 'Tox21_110662', 'CCG-40257', 's1698', 'Torsemide, >=98% (HPLC), solid', 'AKOS015894937', 'Tox21_110662_1', 'DB00214', 'NC00238', 'NCGC00016879-02', 'NCGC00016879-03', 'NCGC00016879-04', 'NCGC00016879-06', 'NCGC00016879-07', 'NCGC00095141-01', 'NCGC00095141-02', 'NCGC00095141-03', 'AC-18762', 'AB00514011', 'NS00000548', 'T2538', 'D00382', 'EN300-118719', 'T72621', 'AB00514011-09', 'AB00514011_10', 'AB00514011_11', 'A830961', 'Q419948', 'SR-01000759362', 'Q-201846', 'SR-01000759362-5', 'BRD-K30480208-001-05-2', 'Z1515385087', 'Torsemide, United States Pharmacopeia (USP) Reference Standard', 'Torasemide anhydrous, European Pharmacopoeia (EP) Reference Standard', '1-({4-[(3-methylphenyl)amino]pyridin-3-yl}sulfonyl)-3-(propan-2-yl)urea', '1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea;Torsemide', 'N-({4-[(3-methylphenyl)imino]-1,4-dihydropyridin-3-yl}sulfonyl)propane-2-carbamimidic acid', 'N-(1-Methylethylaminocarbonyl)-4-(3-methyl-phenylamino)-3-pyridinesulfonamide', 'Torasemide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'FT-0630689', 'FT-0675300', '4-[(3-methylphenyl)amino]-N-(propan-2-ylcarbamoyl)pyridine-3-sulfonamide', 'MFCD00866166', 'ALBB-027267', 'STL388026', 'Torasemide', 'Torsemide', '56211-40-6']	348.125611	1.6059799999999993	both	mcebio	pluskal_mce_1D1_P22_id
XBJCNHGQFJFCOY-UHFFFAOYSA-N	XBJCNHGQFJFCOY	N#Cc1cc2c(NCCc3ccccc3)ncnc2cc1	N#Cc1cc2c(NCCc3ccccc3)ncnc2cc1	Senexin A	['Senexin A', '1366002-50-7', '4-(Phenethylamino)quinazoline-6-carbonitrile', 'CHEMBL4226806', '4-[(2-Phenylethyl)amino]-6-quinazolinecarbonitril', '4-(2-phenylethylamino)quinazoline-6-carbonitrile', 'SCHEMBL16172718', 'BCP25089', 'BDBM50459994', 's8520', 'AKOS028113542', 'CCG-267196', 'CS-6893', 'NCGC00379223-01', 'AC-33659', 'HY-15681', 'MS-23897', 'DB-396081', 'G14221', '4-[(2-Phenylethyl)amino]-6-quinazolinecarbonitrile', '4-[(2-PHENYLETHYL)AMINO]QUINAZOLINE-6-CARBONITRILE', 'Senexin A', 'Senexin A', '1366002-50-7']	274.121846	2.23763	both	mcebio	pluskal_mce_1D1_P22_id
RFAXLXKIAKIUDT-UHFFFAOYSA-N	RFAXLXKIAKIUDT	Oc1c(SSc2c(O)ccc3ccccc23)c2ccccc2cc1	Oc1c(SSc2c(O)ccc3ccccc23)c2ccccc2cc1	IPA-3	"['IPA-3', '42521-82-4', 'IPA 3', 'Bis(2-hydroxy-1-naphthyl) disulfide', ""1,1'-Dithiodi-2-naphthol"", ""1,1'-disulfanediylbis(naphthalen-2-ol)"", '1-[(2-hydroxynaphthalen-1-yl)disulfanyl]naphthalen-2-ol', ""2-Naphthol, 1,1'-dithiodi-"", ""2-Naphthalenol, 1,1'-dithiobis-"", 'IPA3', '3XFG6MQ9G2', 'CHEMBL472940', 'UNII-3XFG6MQ9G2', ""1,1'-disulfanediyldinaphthalen-2-ol"", 'dihydroxydinaphthyldisulphide', 'MLS006011676', 'F0400-0044', 'GTPL8940', 'SCHEMBL4907161', 'CHEBI:95062', 'DTXSID70195311', 'CHEBI:101355', 'HMS3229J05', 'HMS3263P06', 'HMS3414C17', 'HMS3653G03', 'HMS3678C17', 'EX-A7647', 'Tox21_501272', 'BDBM50112354', 'MFCD00388917', 's7093', 'AKOS001589606', 'CCG-222576', 'CS-1432', 'LP01272', 'SDCCGSBI-0207173.P002', ""1,1'-disulfanediyldi(naphthalen-2-ol)"", 'IPA-3, >=95% (HPLC), powder', 'NCGC00186047-01', 'NCGC00186047-02', 'NCGC00186047-12', 'NCGC00261957-01', 'AS-82043', 'HY-15663', 'SMR001456562', 'SW220299-1', 'D83674', 'A918483', '1-(2-hydroxynaphthalen-1-yl)disulfanylnaphthalen-2-ol', 'Q27078087', 'Z57109489', '1081767-20-5', ""1,1'-Dithiodi-2-naphthtol"", '1-[(2-hydroxy-1-naphthyl)disulfanyl]-2-naphthol', 'IPA-3', 'IPA-3', '42521-82-4']"	350.043522	4.205920000000003	missing	mcebio	pluskal_mce_1D1_P22_id
NPFDWHQSDBWQLH-QZTJIDSGSA-N	NPFDWHQSDBWQLH	Cc1cc(C(=O)N2CC(COc3ncc(F)cc3)CCC2C)c(-c2ncccn2)cc1	Cc1cc(C(=O)N2C[C@H](COc3ncc(F)cc3)CC[C@H]2C)c(-c2ncccn2)cc1	FILOREXANT	['FILOREXANT', '1088991-73-4', 'MK-6096', 'MK 6096', 'Filorexant [USAN]', '((2R,5R)-5-(((5-Fluoropyridin-2-yl)oxy)methyl)-2-methylpiperidin-1-yl)(5-methyl-2-(pyrimidin-2-yl)phenyl)methanone', 'MK6096', 'Filorexant(mk-6096)', 'E6BTT8VA5Z', 'Filorexant (USAN)', '[(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone', 'Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-methyl-2-(2-pyrimidinyl)phenyl)-', '[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone', 'Filorexant [USAN:INN]', 'UNII-E6BTT8VA5Z', '[(2R,5R)-5-{[(5-Fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidin-1-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone', 'Methanone, [(2R,5R)-5-[[(5-fluoro-2-pyridinyl)oxy]methyl]-2-methyl-1-piperidinyl][5-methyl-2-(2-pyrimidinyl)phenyl]-', 'FILOREXANT [INN]', 'MK-6096; Filorexant', 'FILOREXANT [WHO-DD]', 'GTPL4460', 'SCHEMBL1716633', 'CHEMBL2107822', 'DTXSID50148764', 'BDBM104692', 'EX-A2101', 'MFCD28100674', 'AKOS027323764', 'CS-4437', 'DB12158', 'NCGC00484077-01', 'AC-35933', 'AS-82282', 'HY-15653', 'US8569311, E-5', 'NS00072550', 'D10345', 'Q18355303', 'NT5', 'FILOREXANT', 'Filorexant', '1088991-73-4']	420.196154	3.353970000000002	positive	mcebio	pluskal_mce_1D1_P23_id
SGEGOXDYSFKCPT-UHFFFAOYSA-N	SGEGOXDYSFKCPT	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1	Vilazodone	['Vilazodone', '163521-12-8', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxamide', 'EMD 515259', 'vilazodona', 'vilazodonum', 'UNII-S239O2OOV3', 'EMD-515259', 'EMD-68-843', 'S239O2OOV3', 'CHEBI:70707', 'HSDB 8197', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide', 'CHEMBL439849', '5-(4-(4-(5-Cyanoindol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxamide', 'VILAZODONE (MART.)', 'VILAZODONE [MART.]', '2-BENZOFURANCARBOXAMIDE, 5-[4-[4-(5-CYANO-1H-INDOL-3-YL)BUTYL]-1-PIPERAZINYL]-', 'Vilazodone [INN]', 'EMD 68843 (Hydrochloride);SB659746A (Hydrochloride)', '2-BENZOFURANCARBOXAMIDE, 5-(4-(4-(5-CYANO-1H-INDOL-3-YL)BUTYL)-1-PIPERAZINYL)-', 'Vilazodone [USAN:INN]', '5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)-1-benzofuran-2-carboxamide', '5-(4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl)benzofuran-2-carboxamide', '5-{4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxamide', 'VILAZODONE [MI]', 'Vilazodone (USAN/INN)', 'VILAZODONE [USAN]', 'VILAZODONE [VANDF]', 'VILAZODONE [WHO-DD]', 'SCHEMBL650682', 'Vilazodone Carboxylic Acid-d4', 'EMD 68843 BASE', 'EMD-68843 BASE', 'GTPL7427', 'yl}-1-benzofuran-2-carboxamide', 'DTXSID80870086', 'EX-A174', 'N06AX24', 'SGEGOXDYSFKCPT-UHFFFAOYSA-N', 'HMS3744C03', 'HMS3886N05', 'AMY22748', 'BCP05225', 'BDBM50151982', 'MFCD09838919', 's5858', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoylbenzofuran-5-yl)piperazine', 'AKOS015924744', 'CS-0550', 'DB06684', 'PB25213', 'SB20296', 'NCGC00371130-03', 'NCGC00371130-06', 'AC-25886', 'AS-73542', 'HY-14262', 'EMD 68843;SB 659746A', 'FT-0675813', 'NS00068607', 'D09698', 'AB01563299_01', 'EN300-7395058', 'A900227', 'L001518', 'Q408588', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-', 'F0001-2418', '1-[4-(5-cyanoindol-3-yl)butyl]4-(2-carbamoyl-benzofuran-5-yl)-piperazine', '5-(4-(4-(5-cyano-3-indolyl)butyl)-1-piperazinyl)benzofuran-2-carboxamide', '5-{4-[4-(5-cyano-3-indolyl)butyl]-1-piperazinyl}benzo-furan-2-carboxamide', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoyl-benzofuran-5-yl)-piperazine', '5 -(4-(4-(5 -Cyano-1H-indol-3 -yl)butyl)piperazin-1 -yl)benzofuran-2-carboxamide', '5-[4-[4-(5-CYANOINDOL-3-YL)BUTYL]PIPERAZIN-1-YL]BENZOFURAN-2-CARBOXAMIDE', '5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide', 'EMD 68843; SB659746A', 'Vilazodone', 'Vilazodone', '163521-12-8']	441.216475	2.628000000000001	both	mcebio	pluskal_mce_1D1_P23_id
IZKVIUJIUTXIRH-UHFFFAOYSA-N	IZKVIUJIUTXIRH	Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1	Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1	VU6015929	['VU6015929', '2442597-56-8', '4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide', 'CHEMBL4539920', '4-fluoro-3-[[5-(1-methylpyrazol-3-yl)pyridin-3-yl]methylamino]-N-[3-(trifluoromethoxy)phenyl]benzamide', 'BCP32291', 'EX-A3382', 'BDBM50509520', 's6817', 'AKOS037649343', 'AT16876', 'BS-18096', 'HY-135401', 'CS-0112419', 'VU 6015929; VU-6015929', 'MFCD32667038', 'VU6015929', 'VU6015929', None]	485.147488	3.6711300000000016	both	mcebio	pluskal_mce_1D1_P23_id
KBFUQFVFYYBHBT-UHFFFAOYSA-N	KBFUQFVFYYBHBT	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1	TRAM-34	['TRAM-34', '289905-88-0', '1-((2-chlorophenyl)diphenylmethyl)-1H-pyrazole', '1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole', 'Tram 34', 'Triarylmethane-34', 'TRAM34', 'C22H17ClN2', '1-[(2-chlorophenyl)-diphenylmethyl]pyrazole', '1H-Pyrazole, 1-[(2-chlorophenyl)diphenylmethyl]-', 'CHEMBL498270', 'CHEBI:34990', 'MFCD09842562', '1-[(2-chlorophenyl)-diphenyl-methyl]pyrazole', 'AC1LCVHZ', 'SureCN41130', 'X3BGE57NBF', 'SCHEMBL41130', 'GTPL2336', 'DTXSID70349650', 'HMS3748M21', 'AMY36456', 'BCP01324', 'EX-A2316', 'BDBM50279107', 'HB1058', 's1160', 'AKOS005146304', 'CS-1921', 'DS-2617', 'NCGC00165909-01', 'NCGC00165909-02', 'NCGC00165909-03', 'AC-33068', 'HY-13519', 'TRAM-34, >=98% (HPLC), solid', '1-[(2-Chlorophenyl)diphenylmethyl]pyrazole', 'FT-0651467', '1-[(2-chlorophenyl)-di(phenyl)methyl]pyrazole', 'J-017347', 'Q27089017', '1-(2-Chlorophenyl)diphenyl)methyl]-1H-pyrazole', 'TRAM-34', 'TRAM-34', '289905-88-0']	344.108026	5.212570000000005	missing	mcebio	pluskal_mce_1D1_P23_id
LKZLGMAAKNEGCH-UHFFFAOYSA-N	LKZLGMAAKNEGCH	CC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)c(Cl)ccc2)s1	CC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)c(Cl)ccc2)s1	882257-11-6	['882257-11-6', 'P005091', 'P5091', '1-(5-(2,3-dichlorophenylthio)-4-nitrothiophen-2-yl)ethanone', 'P-5091', '1-[5-(2,3-Dichloro-phenylsulfanyl)-4-nitro-thiophen-2-yl]-ethanone', 'CHEMBL2159495', 'P5091 (P005091)', '1-(5-((2,3-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethan-1-one', 'P005091(P5091)', '1-(5-((2,3-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone', 'C12H7Cl2NO3S2', 'LKZLGMAAKNEGCH-UHFFFAOYSA-N', 'Cyto5D7', 'SCHEMBL2681288', 'DTXSID90384841', '1-[5-[(2,3-Dichlorophenyl)thio]-4-nitro-2-thienyl]ethanone', 'HMS3653E09', 'HMS3743M19', '1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone', 'BCP07750', 'EX-A2120', 'BDBM50393437', 'MFCD00123202', 's7132', 'AKOS024458314', 'CCG-240421', 'CS-1445', 'SB19505', 'NCGC00379189-01', 'AC-32692', 'BS-17872', 'HY-15667', 'FT-0714931', 'SW219710-1', 'C76908', 'P 5091', 'P-05091', 'P 005091', '1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitro-2-thienyl]ethanone', '1-[5-(2,3-dichlorophenylsulfanyl)-4-nitro-2-thienyl]ethanone', '1-[5-[(2,3-Dichlorophenyl)thio]-4-n?itro-2-thienyl]ethanone', '1-{5-[(2,3-Dichlorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one', 'DA-40897', 'J3.502.625H', '882257-11-6', 'P005091', '882257-11-6']	346.92444	4.665560000000001	missing	mcebio	pluskal_mce_1D1_P23_id
AOCDRSSVFUCURK-UHFFFAOYSA-N	AOCDRSSVFUCURK	O=C(CCC(=O)c1cc2c(cc1)OCCO2)c1ccccc1	O=C(CCC(=O)c1cc2c(cc1)OCCO2)c1ccccc1	Dalosirvat	['Dalosirvat', '1360540-81-3', 'Wnt pathway activator 1', 'SM04554', '1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-phenylbutane-1,4-dione', 'SM-04554', 'Dalosirvat [INN]', 'Dalosirvat [USAN]', 'QX6T87A52I', '1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione', '1,4-Butanedione, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-', '1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-butane-1,4-dione', '1-(2,3-Dihydro-benzo(1,4)dioxin-6-yl)-4-phenyl-butane-1,4-dione', 'Dalosirvat [USAN:INN]', 'UNII-QX6T87A52I', 'SCHEMBL653870', 'CHEMBL4650339', 'GTPL11188', 'AOCDRSSVFUCURK-UHFFFAOYSA-N', 'US10314832, Compound 1', 'BDBM396284', 'GLXC-26868', 'EX-A3071', 'WHO 11422', 'AKOS030527837', 'compound 1 [WO2012024404A1]', 'AC-31958', 'MS-24243', 'HY-135516', 'CS-0113371', 'Dalosirvat', 'Wnt pathway activator 1', '1360540-81-3']	296.104859	2.26936	positive	mcebio	pluskal_mce_1D1_P23_id
QDYYSPGKYXWGSL-UHFFFAOYSA-N	QDYYSPGKYXWGSL	CC(C)(C)c1cc(CC2SC(=O)NC2=O)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(CC2SC(=O)NC2=O)cc(C(C)(C)C)c1O	188532-26-5	['188532-26-5', '5-(3,5-Di-tert-butyl-4-hydroxybenzyl)thiazolidine-2,4-dione', 'NL-1', '5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione', 'NL 1', 'SCHEMBL7971444', 'SCHEMBL21263121', 'QDYYSPGKYXWGSL-UHFFFAOYSA-N', 'EX-A4926', 'MFCD32671359', 'AKOS037648825', 'BN170883', 'BS-15737', 'HY-135231', 'CS-0110109', 'D81538', '5-(3,5-di-tert-butyl-4-hydroxybenzyl)-4-hydroxythiazol-2(5H)-one', '5-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl-2,4-thiazolidinedione', '188532-26-5', 'NL-1', '188532-26-5']	335.155515	3.254760000000001	negative	mcebio	pluskal_mce_1D1_P23_id
BNFRJXLZYUTIII-UHFFFAOYSA-N	BNFRJXLZYUTIII	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1	Efaproxiral	['Efaproxiral', '131179-95-8', 'RSR13', 'Efaproxyn', '2-(4-(2-((3,5-Dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanoic acid', 'RSR-13', '2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoic acid', '2-(4-(((3,5-dimethylanilino)carbonyl)methyl)phenoxy)-2-methylpropionic acid', 'J81E81G364', '2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID', 'Propanoic acid, 2-(4-(2-((3,5-dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methyl-', 'Propanoic acid, 2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methyl-', '2-Dacmpp', 'Efaproxiral [USAN:INN]', 'Rsr 13', '2-(4-((3,5-Dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanic acid', 'RQ3', 'UNII-J81E81G364', '2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoic acid', '2-[4-[(3,5-Dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methylpropanic acid', 'Efaproxiral [USAN]', 'EFAPROXIRAL [MI]', 'EFAPROXIRAL [INN]', 'Efaproxiral (USAN/INN)', 'EFAPROXIRAL [VANDF]', 'EFAPROXIRAL [MART.]', 'EFAPROXIRAL [WHO-DD]', 'CHEMBL18901', 'SCHEMBL1649963', 'DTXSID40156934', 'BNFRJXLZYUTIII-UHFFFAOYSA-N', 'BCP21583', 'AKOS016003776', 'AC-5018', 'CS-4950', 'DB08486', 'NCGC00390260-01', 'HY-13619', 'MS-25216', 'FT-0667823', 'NS00068466', 'D03961', 'F85273', 'EN300-18568053', 'Q5347186', '2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid', 'Efaproxiral', 'Efaproxiral', '131179-95-8']	341.162708	2.7194900000000004	both	mcebio	pluskal_mce_1D1_P23_id
AIWRTTMUVOZGPW-HSPKUQOVSA-N	AIWRTTMUVOZGPW	CC(=O)NC(Cc1cc2ccccc2cc1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cnccc1)C(=O)NC(CO)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O	CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	Abarelix	['Abarelix', '183552-38-7', 'Plenaxis', 'PPI-149', 'Plenaxis depot', 'PPI 149', 'R 3827', 'R3827', 'R-3827', 'UNII-W486SJ5824', 'CHEBI:337298', 'CHEMBL1252', 'PPI149', 'D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparaginyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-', 'DTXSID20171443', 'W486SJ5824', 'N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparaginyl-L-leucyl-N(sup 6)-isopropyl-L-lysyl-L-prolyl-D-alaninamide', 'R382', 'R-382', 'N-acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparginyl-L-leucyl-N(6)-isopropyl-L-lysyl-L-prolyl-D-alaninamide', 'Abarelix-Depot-M', 'Plenaxis (TN)', 'Abarelix (USAN/INN)', 'Abarelix [USAN:INN]', 'abarelixum', 'N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparginyl-L-leucyl-N6-isopropyl-L-lysyl-L-prolyl-D-alaninamide', 'SCHEMBL9533', 'GTPL1188', 'DTXCID4093934', 'SCHEMBL19712245', 'L02XB01', 'AIWRTTMUVOZGPW-HSPKUQOVSA-N', 'BDBM50102442', 'PPI 149R3827', 'AKOS040732360', 'R3827;PPI 149', 'AT36700', 'CS-5873', 'DB00106', 'Abarelix Trifluoroacetate Salt (~90%)', 'D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparaginyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl- 10', 'D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparaginyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-10', 'HY-13534', 'MS-32159', 'D02738', 'EN300-20605823', 'Q305555', 'Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Nalpha-Me-Tyr]-D-Asn-Leu-ILys-Pro-DAla-NH2', 'N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparaginyl-L-leucyl-N(6)-(1-methylethyl)-L-lysyl-L-prolyl-D-alaninamide', 'N-acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparagyl-L-leucyl-N6-isopropyl-L-lysyl-L-prolyl-D-alaninamide', 'A12613', 'Abarelix (Acetate)', 'Abarelix Acetate', '785804-17-3', 'N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparaginyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-D-alaninamide, acetate salt', 'PPI 149 acetate', 'SCHEMBL5608454', 'HY-13534A', 'AT36701', 'MS-32177', 'CS-0012391', 'Abarelix Acetate (183552-38-7 free base)', '547741-72-0', 'PPI 149 (Acetate); R 3827 (Acetate)', 'Abarelix', 'Abarelix (Acetate)', '183552-38-7']	1414.684071	0.0583299999999945	positive	mcebio	pluskal_mce_1D1_P23_id
RYYNGWLOYLRZLK-RBUKOAKNSA-N	RYYNGWLOYLRZLK	CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1	CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1	PF-03814735	['PF-03814735', '942487-16-3', 'PF 03814735', 'N-(2-((1S,4R)-6-((4-(Cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl)-2-oxoethyl)acetamide', 'CHEMBL4289017', 'PF 3814735', 'PF-3814735', '6V5T4O5758', 'PF03814735', 'N-[2-[(1S,4R)-6-[[4-(Cyclobutylamino)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-1,2,3,4-tetrahydronaphthalen-1,4-imin-9-yl]-2-oxoethyl]-acetamide', 'N-{2-[(1s,4r)-6-{[4-(Cyclobutylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino}-1,2,3,4-Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}acetamide', 'UNII-6V5T4O5758', 'C23H25F3N6O2', 'RYYNGWLOYLRZLK-RBUKOAKNSA-N', '34W', 'SCHEMBL13116638', 'DTXSID601025621', 'BDBM50466804', 'HB1441', 'NSC801015', 's2725', 'AKOS024458364', 'CS-0684', 'DB13059', 'NSC-801015', 'HY-14574', 'MS-28801', 'PF 03814735 [WHO-DD]', 'NS00072539', 'E98887', 'Q27265567', 'Z3041529866', 'N-[2-[(1R,8S)-4-[[4-(Cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide', 'N-[2-[(1S,4R)-6-[[4-(Cyclobutylamin o)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-1,2,3, 4-tetrahydronaphthalen-1,4-imin-9-yl]-2-oxoethyl]- acetamide', 'PF-03814735', 'PF-03814735', '942487-16-3']	474.199109	2.7517400000000007	both	mcebio	pluskal_mce_1D1_P23_id
QZPQTZZNNJUOLS-UHFFFAOYSA-N	QZPQTZZNNJUOLS	CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O	CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O	beta-Lapachone	"['beta-Lapachone', '4707-32-8', 'lapachone', '2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione', '.beta.-Lapachone', 'ARQ-501', 'Lapachone, beta-', 'ARQ 501', 'Beta-lap-wj', '3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-B]pyran-5,6-dione', 'NSC-26326', '3,4-Dihydro-2,2-dimethyl-2H-naphtho(1,2-b)pyran-5,6-dione', '2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione', 'ARQ-501 (beta lapachone)', '2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl-', '3,4-Dihydro-2,2-dimethyl-2H-naphthol[1,2-b]pyran-5,6-dione', 'NSC-629749', '6N4FA2QQ6A', 'MB-12066', 'CHEBI:10429', 'NSC26326', 'NSC629749', 'ARQ-501;NSC-26326', '2H-Naphtho(1,2-b)pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl-', 'LAPACHONE, BETA', 'NSC 26326', 'SL 11001', 'SR-01000075957', 'UNII-6N4FA2QQ6A', 'NSC 629749', 'BRN 0181499', 'Beta lapachone', 'b-Lapachone', 'beta-lap', 'ss-Lapachone', 'Beta -Lapachone', '?-Lapachone', 'Lapachone, .beta.', 'MB12066', 'b-Lapachone (90%)', 'LAPACHONE [INCI]', 'Lopac-L-2037', 'Lopac0_000717', 'BSPBio_001306', 'KBioGR_000026', 'KBioSS_000026', '2005rm01ch01', '5-17-11-00459 (Beilstein Handbook Reference)', 'MLS006011731', 'R115 (Reactive Blue 2)', 'CHEMBL15192', 'SCHEMBL107042', 'ARQ501', 'BETA LAPACHONE [WHO-DD]', 'BCBcMAP01_000055', 'BDBM81348', 'KBio2_000026', 'KBio2_002594', 'KBio2_005162', 'KBio3_000051', 'KBio3_000052', 'DTXSID90197019', 'beta-Lapachone, >=98% (TLC)', 'Bio2_000026', 'Bio2_000506', 'HMS1361B08', 'HMS1791B08', 'HMS1989B08', 'HMS3262O15', 'HMS3402B08', 'HMS3653O04', 'HMS3866G13', 'BCP09779', 'EX-A3011', 'Tox21_500717', 'CCG-36362', 'HSCI1_000182', 'MFCD01712233', 'NSC813862', 's7261', '(c)micro-Lapachone pound>>ARQ 501', 'AKOS005266281', 'AC-8965', 'CS-3680', 'DB11948', 'LP00717', 'NSC-813862', 'SDCCGSBI-0050695.P003', 'IDI1_033776', 'QTL1_000048', 'beta-Lapachone (ARQ-501, CO-501)', 'NCGC00015598-01', 'NCGC00015598-02', 'NCGC00015598-03', 'NCGC00015598-04', 'NCGC00015598-05', 'NCGC00015598-06', 'NCGC00015598-07', 'NCGC00015598-08', 'NCGC00015598-17', 'NCGC00094066-01', 'NCGC00094066-02', 'NCGC00094066-03', 'NCGC00094066-04', 'NCGC00094066-05', 'NCGC00261402-01', 'AS-70326', 'BP-28431', 'HY-13555', 'NCI60_009665', 'SL-11001', 'SMR001456339', 'EU-0100717', 'FT-0635405', 'NS00018342', 'SW219806-1', 'C75251', 'A827146', 'SR-01000075957-1', 'SR-01000075957-5', '2H-Naphtho[1,6-dione, 3,4-dihydro-2,2-dimethyl-', 'Q27089386', '2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione #', '2,2-dimethyl-2H,3H,4H,5H,6H-naphtho[1,2-b]pyran-5,6-dione', ""AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark-Lapachone"", 'beta-Lapachone (90%)', 'DB-021896', 'A13059', '3,4-Dihydro-2,2-dimethyl-2H-naphthol[1,2-b]pyran-5,6dione', 'β-Lapachone', 'ARQ-501; NSC-26326', 'beta-Lapachone', 'β-Lapachone', '4707-32-8']"	242.094294	2.6426800000000004	missing	mcebio	pluskal_mce_1D1_P24_id
BEMZOXCMCMCTHY-UHFFFAOYSA-N	BEMZOXCMCMCTHY	O=C(OCCSSCCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	O=C(OCCSSCCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	1688598-83-5	['1688598-83-5', 'NHS-PEG1-SS-PEG1-NHS', 'Bis(2,5-dioxopyrrolidin-1-yl) (disulfanediylbis(ethane-2,1-diyl)) dicarbonate', 'Bis(2,5-dioxopyrrolidin-1-yl)(disulfanediylbis(ethane-2,1-diyl))dicarbonate', '(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl carbonate', 'LCZC1202', 'SCHEMBL15583440', 'AKOS040756986', 'BP-27883', 'BS-45426', 'HY-136304', 'CS-0127965', 'E74874', '1688598-83-5', 'NHS-PEG1-SS-PEG1-NHS', '1688598-83-5']	436.024637	0.8022	missing	mcebio	pluskal_mce_1D1_P24_id
GDZXNMWZXLDEKG-MRVPVSSYSA-N	GDZXNMWZXLDEKG	CC(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1	CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1	220246-81-1	['220246-81-1', 'OR-1896', '(R)-N-ACETYL-6-(4-AMINOPHENYL)-4,5-DIHYDRO-5-METHYL-3(2H)-PYRIDAZINONE', 'IKC90B19NV', 'UNII-IKC90B19NV', 'OR 1896', 'N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]acetamide', 'N-(4-((4R)-1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)acetamide', 'Acetamide, N-(4-((4R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)-', 'Acetamide, N-(4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)-, (R)-', 'dihydropyridazinone 6a', 'CHEMBL340785', 'SCHEMBL3723997', 'BDBM15298', 'CHEBI:178014', 'DTXSID601031294', 'MFCD09952125', 'AKOS030565966', 'MS-23469', 'HY-135746', 'CS-0113919', 'J-014431', 'BRD-K86283245-001-01-7', '(R)-N-Acetyl-6-(4-amino-phenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone', '(R)-N-(4-(4-methyl-6-oxo-1,4,5,6-tetrahydro-pyridazin-3-yl)phenyl)acetamide', '(r)-N-[4-(4-methyl-6-oxo-1,4,5,6-tetrahydro-pyridazin-3-yl)-phenyl]-acetamide', 'N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}acetamide', '220246-81-1', 'OR-1896', '220246-81-1']	245.116427	1.0697799999999995	both	mcebio	pluskal_mce_1D1_P24_id
UMUPQWIGCOZEOY-JOCHJYFZSA-N	UMUPQWIGCOZEOY	CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12	CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12	Ibutamoren	"['Ibutamoren', '159634-47-6', 'Ibutamoren [INN]', 'UNII-GJ0EGN38UL', 'GJ0EGN38UL', 'L 163191', 'CHEMBL13817', ""(R)-2-amino-N-(3-(benzyloxy)-1-(1-(methylsulfonyl)spiro[indoline-3,4'-piperidin]-1'-yl)-1-oxopropan-2-yl)-2-methylpropanamide"", ""2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide"", 'DTXSID90166700', 'MK-677, (HCl salt)', '159634-47-6 (free base)', 'L-163,191', '192511-65-2', 'MK677', 'IBUTAMOREN (NFLIS-DRUG)', 'IBUTAMOREN [NFLIS-DRUG]', '159633-92-8', 'CHEMBL542653', ""1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]"", ""2-AMINO-N-((R)-2-(BENZYLOXY)-1-((1-(METHYLSULFONYL)SPIRO(INDOLINE-3,4'-PIPERIDIN)-1'-YL)CARBONYL)ETHYL)-2-METHYLPROPIONAMIDE"", ""2-AMINO-N-(3-(BENZYLOXY)-1-(1-METHANESULFONYL-1,2-DIHYDROSPIRO(INDOLE-3,4'-PIPERIDIN)-1'-YL)-1-OXOPROPAN-2-YL)-2-METHYLPROPANAMIDE"", ""Propanamide, 2-amino-N-((1R)-2-(1,2-dihydro-1-(methylsulfonyl)spiro(3H-indole-3,4'-piperidin)-1'-yl)-2-oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl-"", ""Propanamide, 2-amino-N-(2-(1,2-dihydro-1-(methylsulfonyl)spiro(3H-indole-3,4'-piperidin)-1'-yl)-2-oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl-, (R)-"", 'ibutamoreno', 'ibutamorenum', 'MK-677;Crescendo;MK 0677;MK-0677;MK0677', 'IBUTAMOREN [WHO-DD]', 'SCHEMBL739398', 'GTPL5867', 'IBUTAMOREN (MK-677)', 'DTXCID0089191', 'BDBM50049478', 'BDBM50403624', 'AKOS025401779', 'NCGC00263115-01', 'NCGC00263115-05', 'NCGC00263115-10', 'AC-25509', 'NS00125727', 'Q5984942', ""1-{[(2R)-3-(benzyloxy)-1-{1-methanesulfonyl-1,2-dihydrospiro[indole-3,4''-piperidine]-1''-yl}-1-oxopropan-2-yl]carbamoyl}-1-methylethan-1-aminium"", '1KD', ""1N-[1-benzyloxymethyl-2-[1-methylsulfonylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-1-yl]-2-oxo-(1R)-ethyl]-2-amino-2-methylpropanamide"", ""1N-[1-benzyloxymethyl-2-[1-methylsulfonylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-1-yl]-2-oxo-(1R)-ethyl]-2-amino-2-methylpropanamide [3a(MK-0677)]"", ""1N-[1-benzyloxymethyl-2-[1-methylsulfonylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-1-yl]-2-oxo-(1R)-ethyl]-2-amino-2-methylpropanamide(MK-0677)"", 'MK-0677', '159752-10-0', 'Ibutamoren (Mesylate)', 'Ibutamoren mesylate', 'MK-677', 'Ibutamoren mesilate', 'Crescendo', 'MK 0677', 'Ibutamoren mesylate [USAN]', 'Ibutamoren mesylate (MK-0677)', 'MK 677', 'IBUTAMORIN;MK-677', 'R90JB6QJ2B', 'Ibutamoren mesylate (USAN)', ""(R)-2-amino-N-(3-(benzyloxy)-1-(1-(methylsulfonyl)spiro[indoline-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl)-2-methylpropanamide methanesulfonate"", ""2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acid"", ""2-Amino-N-((R)-2-(benzyloxy)-1-((1-(methylsulfonyl)spiro(indoline-3,4'-piperidin)-1'-yl)carbonyl)ethyl)-2-methylpropionamide monomethanesulfonate"", 'UNII-R90JB6QJ2B', 'Ibutamoren-mesylate', 'Ibutamoren, MK-0677', 'MLS006010300', 'SCHEMBL4451194', 'CHEMBL2105872', 'Ibutamoren Mesylate (MK-677)', 'DTXSID50936168', 'EX-A728', 'HMS3884A05', 'MFCD00942284', 's1151', 'AKOS015994560', 'BCP9000829', 'BCP9000943', 'CCG-270273', 'CS-0444', 'ES-0005', ""(R)-2-amino-N-(3-(benzyloxy)-1-(1-(methylsulfonyl)spiro[indoline-3,4'-piperidin]-1'-yl)-1-oxopropan-2-yl)-2-methylpropanamide methanesulfonate"", 'HY-50844', 'SMR004701368', 'BCP0726000081', 'D04491', 'A883281', 'J-690213', 'L-163191', 'Q27287984', ""(R)-2-amino-N-(3-(benzyloxy)-1-(1-(methylsulfonyl)spiro[indoline-3,4'-piperidin]-1'-yl)-1-oxopropan-2-yl)-2-methylpropanamidemethanesulfonate"", ""1'-(2-Methylalanyl-O-benzyl-D-seryl)-1-(methylsulfonyl)-1,2-dihydrospiro[indole-3,4'-piperidine] methanesulfonate (1:1)"", ""2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-(phenylmethoxy)propan-2-yl]propanamide mesylate."", ""2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-(phenylmethoxy)propan-2-yl]propanamide; methanesulfonic acid"", ""2-Amino-N-((R)-2-(benzyloxy)-1-((1-(methylsulfonyl)spiro(indoline-3,4'-piperidin)-1'-yl)carbonyl)ethyl)-2-methyl-propionamide monomethanesulfonate"", ""2-AMINO-N-((R)-2-(BENZYLOXY)-1-((1-(METHYLSULPHONYL)SPIRO(INDOLINE-3,4'-PIPERIDIN)-1'-YL)CARBONYL)ETHYL)-2-METHYLPROPIONAMIDE MONOMETHANESULPHONATE"", ""2-AMINO-N-(2-(1,2-DIHYDRO-1-(METHYLSULFONYL)SPIRO(3H-INDOLE-3,4'-PIPERIDIN)-1'-YL)-2-OXO-1-((PHENYLMETHOXY)METHYL)ETHYL)-2-METHYLPROPANAMIDE MESILATE -L"", ""2-AMINO-N-(2-(1,2-DIHYDRO-1-(METHYLSULFONYL)SPIRO(3H-INDOLE-3,4'-PIPERIDIN)-1'-YL)-2-OXO-1-((PHENYLMETHOXY)METHYL)ETHYL)-2-METHYLPROPANAMIDE MESYLATE -L"", ""2-Amino-N-[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4'-piperidin]-1'-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methylpropanamide methanesulfonate"", ""2-Amino-N-[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4'-piperidin]-1'-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methylpropanamide methanesulfonate;Ibutamoren Mesylate"", ""2-Amino-N-{3-(benzyloxy)-1-[1-(methanesulfonyl)-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl]-1-oxopropan-2-yl}-2-methylpropanimidic acid--methanesulfonic acid (1/1)"", ""Propanamide, 2-amino-N-(2-(1,2-dihydro-1-(methylsulfonyl)spiro(3H-indole-3,4'-piperidin)-1'-yl)-2-oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl-, (R)-, monomethanesulfonate"", ""Propanamide, 2-amino-N-[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4'-piperidin]-1'-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methyl-, methanesulfonate (1:1)"", 'MK-677; MK-0677', 'Ibutamoren', 'Ibutamoren (Mesylate)', '159752-10-0']"	528.240641	1.275270000000002	both	mcebio	pluskal_mce_1D1_P24_id
QJZRFPJCWMNVAV-HHHXNRCGSA-N	QJZRFPJCWMNVAV	Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1	Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1	Ispinesib	['Ispinesib', '336113-53-2', 'Ispinesib (SB-715992)', 'SB-715992', 'Ispinesib [INN]', 'SB 715992', 'UNII-BKT5F9C2NI', 'BKT5F9C2NI', '(R)-N-(3-aminopropyl)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl)-4-methylbenzamide', 'SB715992', 'Ispinesib mesilate', 'CHEMBL2347651', 'Benzamide, N-(3-aminopropyl)-N-((1R)-1-(7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl)-2-methylpropyl)-4-methyl-', 'G7X', 'N-(3-Aminopropyl)-N-[(1R)-1-[7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide', 'N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide', 'ISPINESIB [WHO-DD]', 'Ispinesib; SB-715992', 'CHEMBL228814', 'SCHEMBL3582165', 'CHEBI:94692', 'DTXSID20187307', 'QJZRFPJCWMNVAV-HHHXNRCGSA-N', 'BCPP000200', 'BCP02450', 'EX-A2078', 'BDBM50382559', 'BDBM50431891', 'NSC755386', 'NSC820548', 's1452', 'AKOS025147361', 'BCP9000797', 'CCG-264892', 'CS-0891', 'DB06188', 'NSC-755386', 'NSC-820548', 'NCGC00263174-01', 'AC-32851', 'AS-56089', 'HY-50759', 'Ispinesib,SB-715992, CK0238273', 'NS00070520', 'SW219747-1', 'C74727', 'J-019272', 'J-521615', 'BRD-K64881305-001-01-1', 'Q27166496', '(R)-N-(3-amino-propyl)-N-[1-(3-benzyl-7-chloro-4-oxo-3,4-dihydro-quinazolin-2-yl)-2-methyl-propyl]-4-methyl-benzamide', '(R)-N-(3-amino-propyl)-N-[1-(3-benzyl-7-chloro-4-oxo-3,4-dihydro-quinazolin-2-yl)-2-methyl-propyl]4-methyl-benzamide', 'n-(3-aminopropyl)-n-[(1r)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide', 'CK 0238273', 'Ispinesib - SB-715992', 'Ispinesib', 'Ispinesib', '336113-53-2']	516.229204	5.847550000000005	positive	mcebio	pluskal_mce_1D1_P24_id
YOSRLTNUOCHBEA-SGVKAIFKSA-N	YOSRLTNUOCHBEA	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Chikusetsusaponin iva	['Chikusetsusaponin iva', '51415-02-2', 'Chikusetsu saponin iva', 'Calenduloside F', 'Chikusetsu saponin a', 'T3FU6ZPR5V', 'SILPHIOSIDE G', 'MOMORDIN IIB', 'CHEBI:67977', '(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid', 'Chikusetsusaponin-IVa', 'UNII-T3FU6ZPR5V', 'SCHEMBL2987898', 'CHEMBL1095348', 'DTXSID10965732', 'HY-N0818', 's9116', 'AKOS037514679', 'CCG-270487', 'CS-3821', 'AC-35098', 'AS-77494', 'Q27136462', '3-O-.BETA.-D-GLUCURONOPYRANOSYL)OLEANOLIC ACID 28-O-.BETA.-D-GLUCOPYRANOSIDE', '3-O-beta-D-GLUCURONOPYRANOSYL)OLEANOLIC ACID 28-O-beta-D-GLUCOPYRANOSIDE', 'OLEANOLIC ACID 3-O-(.BETA.-D-GLUCURONOPYRANOSYL)-28-O-.BETA.-D-GLUCOPYRANOSIDE', 'OLEANOLIC ACID 3-O-(beta-D-GLUCURONOPYRANOSYL)-28-O-beta-D-GLUCOPYRANOSIDE', '.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.)-28-(.BETA.-D-GLUCOPYRANOSYLOXY)-28-OXOOLEAN-12-EN-3-YL', 'beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl', 'Chikusetsusaponin iva', 'Chikusetsusaponin Iva', '51415-02-2']	794.445257	2.4086000000000016	both	mcebio	pluskal_mce_1D1_P24_id
UFIVEPVSAGBUSI-REOHCLBHSA-N	UFIVEPVSAGBUSI	O=C1CC(C(=O)O)NC(=O)N1	O=C1C[C@@H](C(=O)O)NC(=O)N1	L-Dihydroorotic acid	['L-Dihydroorotic acid', '5988-19-2', '(S)-2,6-Dioxohexahydropyrimidine-4-carboxylic acid', 'L-dihydroorotate', 'Hydroorotic acid, L-', 'L-Hydroorotic acid', '(S)-dihydroorotic acid', '(S)-dihydroorotate', '(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid', 'L-5,6-dihydroorotic acid', 'Dihydro-L-orotic acid', '4-Pyrimidinecarboxylic acid, hexahydro-2,6-dioxo-, (4S)-', 'L-4,5-dihydroorotic acid', 'Hydroorotic acid L-form [MI]', '(S)-4,5-Dihydroorotate', 'UNII-4LPL64ZNA5', '4LPL64ZNA5', '(4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID', '(S)-4,5-dihydroorotic acid', 'dihydro-L-orotate', '2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid', 'DOR', 'Orotic acid, 4,5-dihydro-', '(S)-2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid', 'MFCD00085339', '1xge', 'bmse000342', 'Orotic acid, dihydro-, l-', 'SCHEMBL417324', 'L-Dihydroorotic acid, >=99%', 'CHEBI:17025', 'DTXSID30331399', 'UFIVEPVSAGBUSI-REOHCLBHSA-N', 's6111', 'AKOS006237846', 'CS-W016211', 'DB02129', 'DS-1272', 'HY-W015495', 'AC-23957', 'AM20100462', 'NS00015258', 'C00337', 'EN300-215912', 'hexahydro-2,6-dioxo-4-Pyrimidinecarboxylic acid', 'A832525', 'Q-101528', '2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid- (L)-', 'Q27093197', 'Z1198153153', 'B6065778-D9A6-498E-9226-03E068EAF3F9', 'L-Dihydroorotic acid', 'L-Dihydroorotic acid', '5988-19-2']	158.032757	-1.3308999999999995	negative	mcebio	pluskal_mce_1D1_P24_id
KXBDTLQSDKGAEB-UHFFFAOYSA-N	KXBDTLQSDKGAEB	C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1	C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1	spebrutinib	['spebrutinib', 'AVL-292', '1202757-89-8', 'cc-292', 'Btk inhibitor CC-292', 'AVL292', 'Spebrutinib [USAN:INN]', 'UNII-DRU6NG543J', 'N-(3-((5-fluoro-2-((4-(2-methoxyethoxy)phenyl)amino)pyrimidin-4-yl)amino)phenyl)acrylamide', 'DRU6NG543J', 'N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide', 'C22H22FN5O3', 'Spebrutinib (AVL-292)', 'n-(3-(5-fluoro-2-(4-(2-methoxyethoxy)phenylamino)pyrimidin-4-ylamino)phenyl)acrylamide', 'AVL 292', 'N-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]amino]-4-pyrimidinyl]amino]phenyl]-2-propenamide', '2-Propenamide, N-(3-((5-fluoro-2-((4-(2-methoxyethoxy)phenyl)amino)-4-pyrimidinyl)amino)phenyl)-', 'CC-292 (AVL-292)', 'N-{3-[(5-FLUORO-2-{[4-(2-METHOXYETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}PROP-2-ENAMIDE', 'N-(3-((5-Fluoro-2-((4-(2-methoxyethoxy)phenyl)amino)-4-pyrimidinyl)amino)phenyl)-2-propenamide', 'SPEBRUTINIB [INN]', 'Spebrutinib (USAN/INN)', 'SPEBRUTINIB [USAN]', 'SPEBRUTINIB [WHO-DD]', 'SCHEMBL626216', 'GTPL7837', 'CHEMBL3301625', 'AMY9065', 'EX-A255', 'LMK-435', 'KXBDTLQSDKGAEB-UHFFFAOYSA-N', 'DTXSID101026012', 'HMS3653E15', 'HMS3674E05', 'BCP07702', 'BDBM50161162', 'CC 292', 'MFCD25976876', 'NSC780020', 's7173', 'AKOS026670200', 'AKOS032949981', 'CCG-268921', 'CS-1482', 'DB11764', 'NSC-780020', 'SB14609', 'NCGC00386306-03', 'NCGC00386306-06', 'AC-32618', 'AS-16998', 'HY-18012', 'FT-0751022', 'NS00072971', 'SW219474-1', 'D10730', 'Q27088846', '3-(5-FLUORO-2-(4-(2-METHOXYETHOXY)PHENYLAMINO)PYRIMIDIN-4-YLAMINO)PHENYL)ACRYLAMIDE', 'N-(3-((5-fluoro-2-((4-(2-methoxyethoxyl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)acrylamide', 'N-(3-{5-fluoro-2-[4-(2-methoxy-ethoxy)-phenylamino]-pyrimidin-4-ylamino}-phenyl)-acrylamide', 'DA-35316', 'AVL-292; CC-292', 'spebrutinib', 'Spebrutinib', '1202757-89-8']	423.170668	1.88714	both	mcebio	pluskal_mce_1D1_P24_id
FHEHIXJLCWUPCZ-UHFFFAOYSA-N	FHEHIXJLCWUPCZ	C=CCc1cc(O)c(O)cc1	C=CCc1cc(O)c(O)cc1	4-Allylpyrocatechol	['4-Allylpyrocatechol', '1126-61-0', 'Hydroxychavicol', '4-allylbenzene-1,2-diol', '4-allylcatechol', '2-Hydroxychavicol', '3,4-dihydroxy-allylbenzene', '4-prop-2-enylbenzene-1,2-diol', '1,2-Benzenediol, 4-(2-propenyl)-', 'Desmethylisoeugenol', 'FG58C4J9BR', '4-(2-propenyl)-1,2-benzenediol', 'Hydroxychavicol; 4-Allylpyrocatechol', 'MFCD01548379', 'CCRIS 1524', '4-allylbenzene-1,2-d', '4-(prop-2-en-1-yl)benzene-1,2-diol', 'Hydroxy chavicol', '4-Allylpyrocatechol?', 'P-ALLYLCATECHOL', '4-Allyl-1,2-benzenediol', 'UNII-FG58C4J9BR', 'HYDROXYCHAVICOL, 2-', 'HydroxychavicolHydroxychavicol', 'SCHEMBL43300', '1,2-Dihydroxy-4-allylbenzene', '4-Allyl-1,2-dihydroxybenzene', 'CHEMBL111134', 'DTXSID20150112', 'BCP29736', 'HY-N1887', 'BDBM50267733', 'AKOS005384863', 'CS-7492', '4-Allylpyrocatechol, analytical standard', 'AS-58835', 'SY053072', 'NS00115963', 'A11902', 'A894552', 'W-200844', '4-Allylcatechol; 2-Hydroxychavicol pound>>Hydroxychavicol', 'BBL029399', 'STK046904', '4-Allylpyrocatechol', '4-Allylcatechol', '1126-61-0']	150.06808	0.8467699999999998	negative	mcebio	pluskal_mce_1D1_P24_id
PPCHTBBOSVKORE-UHFFFAOYSA-N	PPCHTBBOSVKORE	COc1ccc(-c2c(O)c(=O)c3c(o2)c2c(cc3O)OC(C)(C)CC2)cc1	COc1ccc(-c2c(O)c(=O)c3c(o2)c2c(cc3O)OC(C)(C)CC2)cc1	38226-86-7	"['38226-86-7', 'beta-Anhydroicaritin', 'CHEMBL497654', '3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one', 'SCHEMBL4220888', 'DTXSID801316333', 'HY-N1940', 'BDBM50272557', 'AKOS030573400', 'AC-34806', 'AS-75851', 'CS-0018251', 'FT-0698350', 'E80752', ""3,7-dimethanesulfonyl-8-prenyl-4''-methoxy Chrysin"", '3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydro-4h,8h-pyrano[2,3-f]chromen-4-one', 'β-Anhydroicaritin', '38226-86-7', 'β-Anhydroicaritin', '38226-86-7']"	368.125988	2.1705	positive	mcebio	pluskal_mce_1D1_P24_id
XEAOPVUAMONVLA-QGZVFWFLSA-N	XEAOPVUAMONVLA	NC(=O)C(CCC(F)(F)F)N(Cc1c(F)cc(-c2nocn2)cc1)S(=O)(=O)c1ccc(Cl)cc1	NC(=O)[C@@H](CCC(F)(F)F)N(Cc1c(F)cc(-c2nocn2)cc1)S(=O)(=O)c1ccc(Cl)cc1	Avagacestat	['Avagacestat', '1146699-66-2', 'BMS-708163', 'BMS 708163', 'BMS-708163-01', 'Avagacestat (BMS-708163)', 'BMS-708163 (Avagacestat)', 'Avagacestat [USAN:INN]', 'UNII-TQ44WWY45Q', 'TQ44WWY45Q', 'Avagacestat [USAN]', 'BMS-70816301', 'MFCD13195458', 'Avagacestat (USAN)', '(2R)-2-(N-((4-Chlorophenyl)sulfonyl)-N-((2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl)methyl)amino)-5,5,5-trifluoropentanamide', '(2R)-2-[(4-Chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoro-pentanamide', '(2R)-5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide', '(R)-2-((4-Chloro-N-(2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl)phenyl)sulfonamido)-5,5,5-trifluoropentanamide', '(2R)-2-[N-[(4-CHLOROPHENYL)SULFONYL]-N-[2-FLUORO-4-(1,2,4-OXADIAZOL-3-YL)BENZYL]AMINO]-5,5,5-TRIFLUOROPENTANAMIDE', '(2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-tris(fluoranyl)pentanamide', '(2R)-2-[[(4-Chlorophenyl)sulfonyl][[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide', 'Pentanamide, 2-[[(4-chlorophenyl)sulfonyl][[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoro-, (2R)-', 'BMS708163', '(2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide', '(R)-2-(4-Chloro-N-(2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl)-phenylsulfonamido)-5,5,5-trifluoropentanamide', 'PENTANAMIDE, 2-(((4-CHLOROPHENYL)SULFONYL)((2-FLUORO-4-(1,2,4-OXADIAZOL-3-YL)PHENYL)METHYL)AMINO)-5,5,5-TRIFLUORO-, (2R)-', 'AVAGACESTAT [INN]', 'AVAGACESTAT [WHO-DD]', 'MLS006011074', 'SCHEMBL310019', 'Avagacestat; BMS-708163', 'GTPL6489', 'CHEMBL1090771', 'Avagacestat, >=98% (HPLC)', 'DTXSID40150811', 'CHEBI:177493', 'BCPP000327', 'HMS3884O07', '(2R)-2-[[(4-Chlorophenyl)sulfonyl][[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoro-pentanamide', 'BCP01770', 'EX-A2871', 'BDBM50458169', 'NSC761217', 's1262', 'AKOS005146523', 'AKOS016016280', 'BCP9000429', 'CCG-269860', 'CS-0180', 'DB11893', 'NSC-761217', 'MRF-0000009', 'NCGC00346504-01', 'AS-75078', 'HY-50845', 'SMR004676648', 'BCP0726000124', 'NS00072555', 'SW218162-2', 'C71464', 'D09869', 'A894166', 'Q27074630', '(2R)-2-[(4-chlorophenyl)sulonyl-[[2-luoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-triluoropentanamide', '(R)-2-[[4-chlorophenyl)sulfonyl][[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide', 'BMS-708163;(R)-2-(4-chloro-N-(2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl)phenylsulfonamido)-5,5,5-trifluoropentanamide', 'EN9', 'BBL102113', 'STL555912', 'DB-024955', 'N~2~-[(4-chlorophenyl)sulfonyl]-5,5,5-trifluoro-N~2~-[2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl]-D-norvalinamide', 'Avagacestat', 'Avagacestat', '1146699-66-2']	520.059517	3.373660000000002	negative	mcebio	pluskal_mce_1D2_A1_id
UXGNARZDONUMMK-LRMQDCNJSA-N	UXGNARZDONUMMK	CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCNC(=O)C(CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cnccc1)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cnccc1)C(=O)O	127060-75-7	['127060-75-7', 'Cgp-42112A', 'CGP-42112', 'Cgp 42112', 'CGP 42112A', 'CGP42112A', 'Cgp 42112B', 'CGP42112', '9Q3V7W3XDD', 'CHEMBL1885579', 'MFCD00133611', 'L-Isoleucine, N-(1-(N-(N6-(N2-((phenylmethoxy)carbonyl)-L-arginyl)-N2-(N-(3-pyridinylcarbonyl)-L-tyrosyl)-L-lysyl)-L-histidyl)-L-prolyl)-', 'Nalpha-Nicotinoyl-Tyr-(Nalpha-Cbz-Arg)-Lys-His-Pro-Ile', 'Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH', 'N6-(((benzyloxy)carbonyl)-L-arginyl)-N2-(nicotinoyl-L-tyrosyl)-L-lysyl-L-histidyl-L-prolyl-L-isoleucine', '(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]hexanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid', 'Nicotinic acid-tyrosyl-(N(sigma)-benzyloxycarbonyl-arginyl)lysyl-histidyl-prolyl-isoleucine-OH', '[125I]CGP42112', '[125I]-CGP42112', 'AngiotensinIIReceptorLigand', 'UNII-9Q3V7W3XDD', 'GTPL594', 'GTPL3944', 'SCHEMBL15524960', 'SCHEMBL16675400', 'DTXSID90155396', 'CHEBI:147302', 'EX-A7392', 'BDBM50514581', 'PDSP1_000402', 'PDSP2_000400', 'AKOS024457173', 'AKOS037648666', 'CS-3414', 'NCGC00167317-01', '(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid', 'BS-15127', 'HY-12405', 'CGP-42112A, >=95%, synthetic, solid', 'D83656', 'Q27075903', 'Angiotensin II Receptor Ligand (Nicotinoyl-Tyr-Lys(1)-His-Pro-Ile-OH.CbZ-Arg-(1))', '(2S,3S)-2-((S)-1-((5S,12S,15S)-15-((1H-Imidazol-5-yl)methyl)-5-(3-guanidinopropyl)-12-((S)-3-(4-hydroxyphenyl)-2-(nicotinamido)propanamido)-3,6,13-trioxo-1-phenyl-2-oxa-4,7,14-triazahexadecan-16-oyl)pyrrolidine-2-carboxamido)-3-methylpentanoic acid', 'L-ISOLEUCINE, N-(3-PYRIDINYLCARBONYL)-L-TYROSYL-N6-(N2-((PHENYLMETHOXY)CARBONYL)-L-ARGINYL)-L-LYSYL-L-HISTIDYL-L-PROLYL-', 'N(6)-[[(phenylmethoxy)carbonyl]-L-Arg-]-N(2)-[[(pyridin-3-yl)carbonyl]-L-Tyr-]-L-Lys-L-His-L-Pro-L-Ile-OH', 'N(6)-{N(2)-[(benzyloxy)carbonyl]-L-arginyl}-N(2)-[N-(pyridin-3-ylcarbonyl)-L-tyrosyl]-L-lysyl-L-histidyl-L-prolyl-L-isoleucine', 'N(6)-{N(2)-[(benzyloxy)carbonyl]-L-arginyl}-N(2)-[N-(pyridine-3-carbonyl)-L-tyrosyl]-L-lysyl-L-histidyl-L-prolyl-L-isoleucine', 'N-(3-PYRIDINYLCARBONYL)-L-TYROSYL-N6-(N2-((PHENYLMETHOXY)CARBONYL)-L-ARGINYL)-L-LYSYL-L-HISTIDYL-L-PROLYL-L-ISOLEUCINE', 'Angiotensin II Receptor Ligand', '127060-75-7', 'CGP-42112', '127060-75-7']	1051.52395	0.624050000000004	both	mcebio	pluskal_mce_1D2_A1_id
PVHLMTREZMEJCG-GDTLVBQBSA-N	PVHLMTREZMEJCG	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O	Angiotensin (1-7)	['Angiotensin (1-7)', '51833-78-4', 'angiotensin 1-7', 'ASP-ARG-VAL-TYR-ILE-HIS-PRO', 'TXA127', 'Angiotensin i (1-7)', 'angiotensin-(1-7)', 'Angiotensin II (1-7) heptapeptide', 'angiotensin II (1-7)', 'Ang-(1-7)', '8-Des-phe-angiotensin II', 'TXA-127', '39386-80-6', 'CHEBI:55438', 'Ile(5)-angiotensin II (1-7)', 'MFCD00153513', 'L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-proline', 'L-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-proline', '(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid', 'UNII-IJ3FUK8MOF', 'Angiotensin, Canine, Rat', 'Human angiotensin-(1-7)', '1-7-Human angiotensin II', 'Angiotensin II, des-phe(8)-', 'TXA 127', 'Ang-1-7 acetate', 'Angiotensin(1-7)', 'Sh-heptapeptide-13', 'Bf-angiotensin 1-7', 'Angiotensin II, des-phenylalanine(8)-', 'IJ3FUK8MOF', 'Angiotensin i/ii(1-7)', 'ang 1-7', '5-ile-angiotensin-(1-7)', 'Angiotensin peptide (1-7)', 'GTPL582', 'Ang(1-7)', 'Human angiotensin ii (1-7)', 'Angiotensin II, 5-L-isoleucine-8-de-L-phenylalanine-', 'GTPL5578', '[Ile5]Angiotensin I (1-7)', 'Angiotensin (1-7) xTFA salt', 'ANGIOTENSIN 1-7 ACETATE', 'CHEMBL3545347', 'SCHEMBL15926158', 'SCHEMBL25354851', 'BDBM85556', 'PVHLMTREZMEJCG-GDTLVBQBSA-N', '[125I]ang-(1-7)', 'EX-A7295', 'TXA127; Ang-(1-7)', 'AKOS024456667', 'AKOS040759110', 'CS-3413', 'DB11720', 'Angiotensin (1-7) acetate salt hydrate', 'Angiotensin II, 8-de-L-phenylalanine-', 'NCGC00167219-01', 'AS-76407', 'HY-12403', 'NS00073118', 'F85068', '[125I]angiotensin-(1-7) (human, mouse, rat)', 'A901408', 'Q27074464', 'Aspartyl-argininyl-valinyl-tyrosinyl-isoleucinyl-histidinyl-proline;Angiotensin 1-7', '(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid', '(S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-4-yl)methyl)-1-amino-6-((S)-2-amino-3-carboxypropanamido)-15-sec-butyl-12-(4-hydroxybenzyl)-1-imino-9-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecane)pyrrolidine-2-carboxylic acid', 'Angiotensin I/II (1-7)', 'AngiotensinI(1-7)', 'Angiotensin, canine, ra', 'Angiotensin (1-7)', 'Angiotensin (1-7)', '51833-78-4']	898.466101	-2.614030000000012	both	mcebio	pluskal_mce_1D2_A1_id
QGWIQIAWOCJRPI-WSCVWKGISA-N	QGWIQIAWOCJRPI	COc1cc2c(cc1)cc(S(=O)(=O)NC(CC(=O)NC(Cc1ccc(CN3C(C)CCCC3C)cc1)C(=O)N(C)C(C)C)c1cc3c(cc1)OCO3)cc2	COc1cc2c(cc1)cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc1ccc(CN3[C@H](C)CCC[C@@H]3C)cc1)C(=O)N(C)C(C)C)c1cc3c(cc1)OCO3)cc2	465539-70-2	['465539-70-2', 'SSR240612 free base', 'ssr-240612 free base', '189R4J5E0F', '(R)-2-((R)-3-(Benzo[d][1,3]dioxol-5-yl)-3-((6-methoxynaphthalene)-2-sulfonamido)propanamido)-3-(4-(((2R,6S)-2,6-dimethylpiperidin-1-yl)methyl)phenyl)-N-isopropyl-N-methylpropanamide', 'GTPL662', 'UNII-189R4J5E0F', 'SCHEMBL5155983', 'CHEMBL2021721', 'DTXSID7047352', 'NCGC00247955-01', '(2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide', 'Q27088878', '1,3-BENZODIOXOLE-5-PROPANAMIDE, N-((1R)-1-((4-(((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL)METHYL)PHENYL)METHYL)-2-(METHYL(1-METHYLETHYL)AMINO)-2-OXOETHYL)-.BETA.-(((6-METHOXY-2-NAPHTHALENYL)SULFONYL)AMINO)-,(.BETA.R)-', 'D-PHENYLALANINAMIDE, (3R)-3-(1,3-BENZODIOXOL-5-YL)-N-((6-METHOXY-2-NAPHTHALENYL)SULFONYL)-.BETA.-ALANYL-4-(((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL)METHYL)-N-METHYL-N-(1-METHYLETHYL)-', 'N alpha-[(3R)-3-(1,3-benzodioxol-5-yl)-3-{[(6-methoxynaphthalen-2-yl)sulfonyl]amino}propanoyl]-4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-N-methyl-N-propan-2-yl-D-phenylalaninamide', 'SSR 240612', '464930-42-5', 'SSR240612', 'SSR-240612', 'SSR-240612 HCl', 'OY7B59FYJE', 'DTXSID2047351', '(2R)-2-(((3R)-3-(1,3-Benzodioxol-5-yl)-3-(((6-methoxy-2-naphthyl)sulfonyl)amino)propanoyl)amino)-3-(4-(((2R,6S)-2,6-dimethylpiperidinyl)methyl)phenyl)-N-isopropyl-N-methylpropanamide hydrochloride', '(2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide;hydrochloride', 'UNII-OY7B59FYJE', 'SCHEMBL2358624', 'CHEMBL2018875', 'DTXCID0027351', 'EX-A1999', 'Tox21_300235', 'AKOS037649165', 'NCGC00253992-01', 'AC-36218', 'BS-16846', 'D-Phenylalaninamide, (3S)-3-(1,3-benzodioxol-5-yl)-N-((6-methoxy-2-naphthalenyl)sulfonyl)-beta-alanyl-4-(((2R,6S)-2,6-dimethyl-1-piperidinyl)methyl)-N-methyl-N-(1-methylethyl)-, hydrochloride (1:1)', 'HY-15039', 'CAS-464930-42-5', 'CS-0003713', 'A13839', 'Q27285914', '(R)-2-((R)-3-(benzo[d][1,3]dioxol-5-yl)-3-((6-methoxynaphthalene)-2-sulfonamido)propanamido)-3-(4-(((2R,6S)-2,6-dimethylpiperidin-1-yl)methyl)phenyl)-N-isopropyl-N-methylpropanamide HCl', '(R)-2-((R)-3-(benzo[d][1,3]dioxol-5-yl)-3-((6-methoxynaphthalene)-2-sulfonamido)propanamido)-3-(4-(((2S,6R)-2,6-dimethylpiperidin-1-yl)methyl)phenyl)-N-isopropyl-N-methylpropanamide hydrochloride', '(R)-2-((R)-3-(Benzo[d][1,3]dioxol-5-yl)-3-(6-methoxynaphthalene-2-sulfonamido)propanamido)-3-(4-(((2R,6S)-2,6-dimethylpiperidin-1-yl)methyl)phenyl)-N-isopropyl-N-methylpropanamide hydrochloride', 'D-PHENYLALANINAMIDE, (3R)-3-(1,3-BENZODIOXOL-5-YL)-N-((6-METHOXY-2-NAPHTHALENYL)SULFONYL)-.BETA.-ALANYL-4-(((2R,6S)-2,6-DIMETHYL-1-PIPERIDINYL)METHYL)-N-METHYL-N-(1-METHYLETHYL)-, HYDROCHLORIDE (1:1)', '465539-70-2', 'SSR240612', '464930-42-5']	756.355671	4.256210000000003	both	mcebio	pluskal_mce_1D2_A1_id
HNIFCPBQMKPRCX-UHFFFAOYSA-N	HNIFCPBQMKPRCX	COCc1nnc(N2CC(Oc3c(Cl)cc(F)cc3)C2)n1-c1cnc(OC)cc1	COCc1nnc(N2CC(Oc3c(Cl)cc(F)cc3)C2)n1-c1cnc(OC)cc1	Cligosiban	['Cligosiban', '900510-03-4', 'PF-3274167', 'Cligosiban [INN]', '5-(3-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-5-(methoxymethyl)-4H-1,2,4-triazol-4-yl)-2-methoxypyridine', 'PF 3274167', 'D361S17AIF', 'UNII-D361S17AIF', 'PF3274167', 'CHEMBL594828', '5-{3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-4H-1,2,4-triazol-4-yl}-2-methoxypyridine', 'Pyridine, 5-(3-(3-(2-chloro-4-fluorophenoxy)-1-azetidinyl)-5-(methoxymethyl)-4H-1,2,4-triazol-4-yl)-2-methoxy-', '5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine', 'SCHEMBL4126605', 'EX-A297', 'BCP08878', 'BDBM50305506', 'AKOS030526977', 'CS-5337', 'AC-35995', 'HY-15023', 'TS-08759', 'J-690387', 'PF-03274167; PF 03274167; PF03274167;PF3274167; PF 3274167', 'MFCD25976681', 'Cligosiban', 'Cligosiban', '900510-03-4']	419.116045	1.32725	positive	mcebio	pluskal_mce_1D2_A1_id
VCWLZDVWHQVAJU-NEPJUHHUSA-N	VCWLZDVWHQVAJU	C=C1C(=O)OC(CCCCCCCC)C1C(=O)O	C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O	191282-48-1	['191282-48-1', 'C75 trans', '(+)-trans-C75', 'trans-C75', '1234694-20-2', 'FAS Inhibitor, C75', 'C75 (racemic)', 'trans-4-Methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid', '3-Carboxy-4-octyl-2-methylenebutyrolactone', 'C75 (trans)', '3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)-rel-', 'CHEMBL449993', 'trans-Tetrahydro-3-methylene-2-oxo-5-n-octyl-4-furancarboxylic acid', '(2R,3S)-4-METHYLIDENE-2-OCTYL-5-OXOOXOLANE-3-CARBOXYLIC ACID', 'Tetrahydro-4-methylene-2S-octyl-5-oxo-3R-furancarboxylic acid', '(2R,3S)-4-methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid', 'trans-C 75', 'C75 cpd', '(+/-)-C75', '4-methylene-2-octyl-5-oxofuran-3-carboxylic acid', 'SCHEMBL3007085', 'CHEBI:180531', 'CHEBI:191400', 'HMS3649D16', 'BCP11074', 'EX-A3805', 'BDBM50256128', 's8915', 'AKOS015960616', '(2R,3S)-C75', 'AC-11808', 'BP-25387', 'BS-48883', '()-C75', 'E85140', '(+)-C75', 'SR-01000946704', 'J-012362', 'SR-01000946704-1', '(+-)-C 75', '( inverted exclamation markA)-C75( inverted exclamation markA)-C75', '(trans)-4-methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid', '(2R,3S)-4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid', '(2R,3S)-Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic acid', '( inverted exclamation markA)-C75;C75;C-75;C 75;trans-4-carboxy-5-octyl-3-methylenebutyrolactone', 'C 75', 'MFCD03265452', '2alpha-Octyl-4-methylene-5-oxotetrahydrofuran-3beta-carboxylic acid', '(±)-C75', '191282-48-1', 'trans-C75', '191282-48-1']	254.151809	2.9194000000000013	negative	mcebio	pluskal_mce_1D2_A1_id
GTDJOGZANHPKMR-UHFFFAOYSA-N	GTDJOGZANHPKMR	CCN(CC)S(=O)(=O)c1cc(N2CCN(C(=O)c3c(C(F)(F)F)cc(F)cc3)CC2)c(OC)cc1	CCN(CC)S(=O)(=O)c1cc(N2CCN(C(=O)c3c(C(F)(F)F)cc(F)cc3)CC2)c(OC)cc1	BT-13	['BT-13', '924537-98-4', 'BT13', 'N,N-Diethyl-3-(4-(4-fluoro-2-(trifluoromethyl)benzoyl)piperazin-1-yl)-4-methoxybenzenesulfonamide', 'N,N-diethyl-3-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxybenzenesulfonamide', 'SCHEMBL12643221', 'GTDJOGZANHPKMR-UHFFFAOYSA-N', 'BT 13', 'AKOS040732671', 'BB168381', 'MS-29603', 'HY-124401', 'CS-0086405', 'BT-13', 'BT-13', '924537-98-4']	517.16584	2.785550000000001	positive	mcebio	pluskal_mce_1D2_A1_id
JFCFGYGEYRIEBE-YVLHJLIDSA-N	JFCFGYGEYRIEBE	COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2	COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	796073-69-3	"['796073-69-3', 'DM4', 'Ravtansine', 'WOB38VS2NI', 'UNII-WOB38VS2NI', 'DM 4', 'DM-4', ""N2'-Deacetyl-N2'-(4-mercapto-4-methyl-1-oxopentyl)-maytansine"", '(14S,16S,32S,33S,2R,4S,10E,12E,14R)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-(4-mercapto-4-methylpentanoyl)-N-methyl-L-alaninate', 'Maytansinoid DM 4', 'SCHEMBL12719514', 'DM-4?', 'EX-A3441', 'CS-6866', 'AC-36376', 'HY-12454', 'D94659', 'Q27292749', ""MAYTANSINE, N2'-DEACETYL-N2'-(4-MERCAPTO-4-METHYL-1-OXOPENTYL)"", '[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-Chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate', 'DS-028663', '796073-69-3', 'DM4', '796073-69-3']"	779.321844	4.105370000000002	both	mcebio	pluskal_mce_1D2_A1_id
LLCRBOWRJOUJAE-UHFFFAOYSA-N	LLCRBOWRJOUJAE	CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1	CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1	Balicatib	['Balicatib', '354813-19-7', 'AAE581', 'AAE-581', 'Balicatib [INN]', 'N-(1-((cyanomethyl)carbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide', 'AAE 581', 'N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamide', 'CHEMBL371064', 'E00MVC7O57', 'UNII-E00MVC7O57', 'N-(1-(cyanomethylcarbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide', 'N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-(4-propylpiperazin-1-yl)benzamide', 'Balicatib (aae-581)', 'BALICATIB [WHO-DD]', 'GTPL7861', 'SCHEMBL1587772', 'BDBM19855', 'DTXSID10188989', 'EX-A362', 'LLCRBOWRJOUJAE-UHFFFAOYSA-N', 'HMS3740C15', 'BCP09098', 'MFCD19443790', 'AKOS025149083', 'DB12239', 'basic piperazine-containing compound, 10', 'NCGC00371151-01', 'NCGC00371151-06', 'AC-35832', 'AS-56087', 'HY-15100', 'FT-0700298', 'NS00069660', 'S0194', 'J-690287', 'Q27074857', 'N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)', 'N-[1-(Cyanomethyl-carbamoyl)-cyclohexyl]-4-[4-(1-propyl)-piperazin-1-yl]-benzamide', 'DA-35184', 'Balicatib', 'Balicatib', '354813-19-7']	411.263425	1.85576	both	mcebio	pluskal_mce_1D2_A1_id
FNDDDNOJWPQCBZ-ZDUSSCGKSA-N	FNDDDNOJWPQCBZ	CC(=O)NCC1CN(c2cc(F)c(N3CCSCC3)cc2)C(=O)O1	CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)cc2)C(=O)O1	Sutezolid	['Sutezolid', '168828-58-8', 'PNU-100480', 'Oxazolidininone', 'U-100480', '(S)-N-((3-(3-fluoro-4-thiomorpholinophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide', 'PF-02341272', 'PNU 100480', 'U 100480', 'NSC-742407', 'MMV688756', 'NSC742407', 'Acetamide, N-[[(5S)-3-[3-fluoro-4-(4-thiomorpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-', 'N-[[(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide', '3A71182L8P', 'Sutezolid [INN]', 'N-((3-(3-Fluoro-4-(1,4-thiazaperhydroin-4-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl)methyl)acetamide', 'N-{[(5S)-3-[3-FLUORO-4-(THIOMORPHOLIN-4-YL)PHENYL]-2-OXO-1,3-OXAZOLIDIN-5-YL]METHYL}ACETAMIDE', 'Sutezolid [USAN]', 'Sutezolid [USAN:INN]', 'MFCD00937821', 'UNII-3A71182L8P', 'N-[[(5S)-3-(3-fluoro-4-thiomorpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]acetamide', '9EN', 'N-{[3-(3-Fluoro-4-(1,4-thiazaperhydroin-4-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide', 'Sutezolid (USAN/INN)', 'PF-2341272', 'SUTEZOLID [WHO-DD]', 'CHEMBL288149', 'SCHEMBL2152517', 'Sutezolid (PNU-100480)', 'Sutezolid, >=98% (HPLC)', 'GTPL12772', 'DTXSID20168611', 'PNU-480', 'FNDDDNOJWPQCBZ-ZDUSSCGKSA-N', 'BDBM50560041', 'AKOS030238954', 'CS-5568', 'DB11905', 'NSC 742407', 'NCGC00348189-01', 'NCGC00348189-02', 'AS-74370', 'HY-10392', 'NS00069252', 'U-480', 'PF 02341272', 'D10167', 'W13554', 'SR-05000022502', 'U100480', 'SR-05000022502-1', 'Q15427841', '(S)-N-[[3-[3-fluoro-4-(4-thiomorpholinyl)phenyl]-2-oxo-5-oxazolidinyl] methyl]acetamide', '(S)-N-[[3-[3-fluoro-4-(4-thiomorpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide', 'N-({(5S)-3-[3-Fluoro-4-(thiomorpholin-4-yl)phenyl]-2-oxooxazolidin-5-yl}methyl) acetamide', 'ACETAMIDE, N-(((5S)-3-(3-FLUORO-4-(4-THIOMORPHOLINYL)PHENYL)-2-OXO-5-OXAZOLIDINYL) METHYL)-', 'ACETAMIDE, N-((3-(3-FLUORO-4-(4-THIOMORPHOLINYL)PHENYL)-2-OXO-5-OXAZOLIDINYL)METHYL)-, (S)-', 'Acetamide, N-[[(5S)-3-[3-fluoro-4-(thiomorpholinyl)-phenyl]-2-oxo--5-oxazolidinyl]methyl]-', 'PNU-100480; U-100480; PF-02341272', 'Sutezolid', 'Sutezolid', '168828-58-8']	353.120941	1.0789800000000005	both	mcebio	pluskal_mce_1D2_A1_id
DMQYDVBIPXAAJA-VHXPQNKSSA-N	DMQYDVBIPXAAJA	CCN1CCC(Nc2cc3c(cc2)NC(=O)C3=C(c2cc(F)ccc2)c2ncc(C)[nH]2)CC1	CCN1CCC(Nc2cc3c(cc2)NC(=O)/C3=C(/c2cc(F)ccc2)c2ncc(C)[nH]2)CC1	Tyrosine kinase-IN-1	['Tyrosine kinase-IN-1', '705946-27-6', 'XL999', 'XL-999', '6I7PLF6N8L', 'XL 999 [WHO-DD]', '(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one', '(Z)-5-((1-ethylpiperidin-4-yl)amino)-3-((3-fluorophenyl)(5-methyl-1H-imidazol-2-yl)methylene)indolin-2-one', '2H-Indol-2-one, 5-((1-ethyl-4-piperidinyl)amino)-3-((3-fluorophenyl)(4-methyl-1H-imidazol-2-yl)methylene)-1,3-dihydro-, (3Z)-', '2H-Indol-2-one, 5-((1-ethyl-4-piperidinyl)amino)-3-((3-fluorophenyl)(5-methyl-1H-imidazol-2-yl)methylene)-1,3-dihydro-, (3Z)-', 'CHEMBL2087167', 'UNII-6I7PLF6N8L', 'GTPL9905', 'SCHEMBL1794907', 'SCHEMBL13586874', 'EX-A3204', 'BDBM50421033', 'AKOS040758758', 'compound 8i [PMID: 22765894]', 'MS-28031', 'HY-100315', 'CS-0018466', 'XL999, XL-999, XL 999', '921206-68-0', 'Tyrosine kinase-IN-1', 'Tyrosine kinase-IN-1', '705946-27-6']	445.227789	3.684560000000002	missing	mcebio	pluskal_mce_1D2_A2_id
BGOQGUHWXBGXJW-RHSMWYFYSA-N	BGOQGUHWXBGXJW	Oc1c(O)cc2c(c1)CCC1NCc3ccccc3C21	Oc1c(O)cc2c(c1)CC[C@H]1NCc3ccccc3[C@H]21	(+)-Dihydrexidine	['(+)-Dihydrexidine', 'DIHYDREXIDINE', 'Dihydrexidine, (+)-', 'DAR-0100A', 'Q3PJ4B4D0X', '174691-84-0', 'UNII-Q3PJ4B4D0X', 'CHEMBL25856', '(6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol', '123039-93-0', '(6aR,12bS)-5,6,6a,7,8,12b-Hexahydrobenzo(a)phenanthridine-10,11-diol', 'Benzo(a)phenanthridine-10,11-diol, 5,6,6a,7,8,12b-hexahydro-, (6aR,12bS)-', 'Benzo(a)phenanthridine-10,11-diol, 5,6,6a,7,8,12b-hexahydro-, (6ar-trans)-', 'Benzo[a]phenanthridine-10,11-diol, 5,6,6a,7,8,12b-hexahydro-, (6aR,12bS)-rel-', 'DAR-0100', 'Rel-Dihydrexidine', 'Lopac-D-5814', 'Biomol-NT_000033', 'Lopac0_000380', '5,6,6a,7,8,12b-Hexahydro-benzo[a]phenanthridine-10,11-diol', 'BPBio1_001227', 'SCHEMBL4614575', 'CHEBI:124993', 'BDBM50010686', 'IP-202', 'AKOS040740651', 'CCG-204474', 'HY-101299A', 'NCGC00015354-01', 'NCGC00024845-04', 'CS-0003442', '(6aR,12bS)-5,6,6a,7,8,12b-Hexahydro-benzo[a]phenanthridine-10,11-diol', '10,11-Dihydroxy-5,6,6a,7,8,12b-hexahydro-benzo[a]phenanthridinium(DHX)', 'trans-10,11-dihydroxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine', '(6aR,12bS)-10,11-Dihydroxy-5,6,6a,7,8,12b-hexahydro-benzo[a]phenanthridinium', '137417-08-4', 'Dihydrexidine (hydrochloride)', 'Dihydrexidine hydrochloride', '158704-02-0', '(+)-Dihydrexidine (hydrochloride)', 'Dihydrexidine HCl', '(+/-)-trans-10,11-Dihydroxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridinehydrochloride', 'EU-0100380', 'SCHEMBL613123', 'CHEMBL1256832', 'AKOS024458679', 'MS-24387', 'HY-101299', 'CS-0021115', 'D 5814', 'SR-01000075824', 'SR-01000597882', 'SR-01000075824-1', 'SR-01000597882-1', '(+/-)-trans-10,11-Dihydroxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine hydrochloride', '(6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrochloride', '( inverted question mark)-trans-10,11-Dihydroxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine hydrochloride', 'DAR-0100 (hydrochloride)', '(+)-Dihydrexidine', 'Dihydrexidine (hydrochloride)', '137417-08-4']	267.125929	1.5040399999999998	positive	mcebio	pluskal_mce_1D2_A2_id
UITKHKNFVCYWNG-UHFFFAOYSA-N	UITKHKNFVCYWNG	O=C(c1cc(C(=O)O)c(C(=O)O)cc1)c1cc(C(=O)O)c(C(=O)O)cc1	O=C(c1cc(C(=O)O)c(C(=O)O)cc1)c1cc(C(=O)O)c(C(=O)O)cc1	2479-49-4	"['2479-49-4', ""4,4'-Carbonyldiphthalic acid"", 'BENZOPHENONETETRACARBOXYLIC ACID', ""3,3',4,4'-Benzophenonetetracarboxylic acid"", '4-(3,4-dicarboxybenzoyl)phthalic acid', ""1,2-Benzenedicarboxylic acid, 4,4'-carbonylbis-"", ""Benzophenone-3,3',4,4'-tetracarboxylic acid"", 'PCN26TOB7V', 'UNII-PCN26TOB7V', 'BENZOPHENONE TETRACARBOXYLIC ACID', 'behenicanhydride', 'EINECS 219-613-1', 'SCHEMBL48886', 'YSZC3289', 'DTXSID2062456', 'CAA47949', 'BENZOPHENONETETRACARBOXYLICACID', 'MFCD00020283', ""3,3',4,4'-tetracarboxybenzophenone"", 'AKOS022171976', 'AM84832', 'CS-5816', 'DS-6810', ""PHTHALIC ACID, 4,4'-CARBONYLDI-"", 'HY-100511', 'FT-0656768', 'NS00021929', ""3,3',4,4'-benzophenone tetracarboxylic acid"", 'C74277', 'A817495', 'W-107281', 'Q27286480', ""4,4'-Carbonylbis(phthalic acid)"", '2479-49-4', 'Benzophenonetetracarboxylic acid', '2479-49-4']"	358.032482	1.38214	both	mcebio	pluskal_mce_1D2_A2_id
CTPVNWVUAGMHEJ-UHFFFAOYSA-N	CTPVNWVUAGMHEJ	COCCNC(=O)Nc1cc2c(cc1)nc(-c1cccs1)c(-c1cccs1)n2	COCCNC(=O)Nc1cc2c(cc1)nc(-c1cccs1)c(-c1cccs1)n2	508186-14-9	"['508186-14-9', '1-(2,3-Di(thiophen-2-yl)quinoxalin-6-yl)-3-(2-methoxyethyl)urea', 'Ac-CoA Synthase Inhibitor1', 'ACSS2 inhibitor', 'Ac-COA Synthase Inhibitor', '1-(2,3-dithiophen-2-ylquinoxalin-6-yl)-3-(2-methoxyethyl)urea', 'VC-6149', ""N-(2,3-di-2-thienyl-6-quinoxalinyl)-N'-(2-methoxyethyl)urea"", 'Ac-CoA Synthase Inhibitor 1', 'MLS000534714', 'ACSS2 inhibitor?', 'Ac-CoA Synthase Inhibitor I', 'CHEMBL1486423', 'SCHEMBL14825122', 'C20H18N4O2S2', 'HMS2326G04', 'BCP20716', 'EX-A2741', 'MFCD03232237', 'NSC824522', 's8588', 'AKOS024258803', 'CCG-268777', 'CS-7715', 'NSC-824522', 'AC-35562', 'AS-71540', 'SMR000142131', 'HY-104032', 'C75384', 'A871450', '1-(2,3-Di(thiophen-2-yl)quinoxalin-6-yl)-3-(2...', ""N-(2,3-Di-2-thienyl-6-quinoxalinyl)-N'-(2-methoxyethyl)-urea"", '1-(2 pound not3-Di(thiophen-2-yl)quinoxalin-6-yl)-3-(2-methoxyethyl)urea', '1-[2,3-BIS(THIOPHEN-2-YL)QUINOXALIN-6-YL]-3-(2-METHOXYETHYL)UREA', '508186-14-9', 'Ac-CoA Synthase Inhibitor1', '508186-14-9']"	410.087118	3.285630000000002	both	mcebio	pluskal_mce_1D2_A2_id
QQGWEXFLMJGCAL-UHFFFAOYSA-N	QQGWEXFLMJGCAL	Cc1ccc(Sc2c3cc(C(N)=O)sc3cnc2)cc1	Cc1ccc(Sc2c3cc(C(N)=O)sc3cnc2)cc1	251992-66-2	['251992-66-2', 'A-205804', '4-(p-tolylthio)thieno[2,3-c]pyridine-2-carboxamide', 'A 205804', '4-[(4-methylphenyl)thio]thieno[2,3-c]pyridine-2-carboxamide', 'TP7TB1SSZD', 'CHEMBL267678', 'A205804', '4-((4-Methylphenyl)thio)thieno(2,3-C)pyridine-2-carboxamide', '4-(4-methylphenyl)sulfanylthieno[2,3-c]pyridine-2-carboxamide', 'Thieno(2,3-C)pyridine-2-carboxamide, 4-((4-methylphenyl)thio)-', 'Thieno[2,3-c]pyridine-2-carboxamide, 4-[(4-methylphenyl)thio]-', 'UNII-TP7TB1SSZD', 'SCHEMBL7057661', 'DTXSID80179864', 'CHEBI:114180', 'HMS3269O07', 'HMS3413F09', 'HMS3651P04', 'HMS3677F09', 'BCP06441', 'BKA99266', 'EX-A1788', 'BDBM50098512', 'MFCD09038566', 's2885', 'AKOS024457147', 'CCG-267472', 'NCGC00167761-01', 'NCGC00167761-02', 'NCGC00167761-04', 'AC-33049', 'AS-71317', 'HY-100226', 'CS-0018356', 'FT-0750798', 'SW219899-1', 'T3498', 'D83118', 'A919378', 'J-015866', 'BRD-K77627880-001-01-6', 'Q27195214', '4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxylic acid amide', '4-[(4-METHYLPHENYL)SULFANYL]THIENO[2,3-C]PYRIDINE-2-CARBOXAMIDE', 'DA-35361', 'EC-000.2377', '251992-66-2', 'A-205804', '251992-66-2']	300.039105	3.1009600000000006	positive	mcebio	pluskal_mce_1D2_A2_id
ZZXUNAFAKNKXFW-UHFFFAOYSA-N	ZZXUNAFAKNKXFW	CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C	CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C	Kinome_3764	['Kinome_3764', 'SCHEMBL5294283', 'CHEMBL1472492', 'NCGC00165841-01', 'NCGC00165841-02', 'BRD-K31086665-005-04-6', '1-Benzyl-2-methyl-3-cetyl-1H-imidazole-3-ium', '278603-08-0', 'NH125', '1-Benzyl-3-cetyl-2-methylimidazolium iodide', 'eEF-2 Kinase Inhibitor, NH125', 'NH 125', 'nh-125', '1-Hexadecyl-2-methyl-3-(phenylmethyl)-1H-imidazolium iodide', '3-Benzyl-1-hexadecyl-2-methyl-1H-imidazol-3-ium iodide', 'CHEMBL1683636', 'MFCD07370143', 'eEF-2 Kinase Inhibitor', 'SCHEMBL16178246', 'C27H45IN2', 'DTXSID20439853', 'HMS3229F01', 'HMS3413N08', 'HMS3653H03', 'HMS3674I07', 'HMS3677N08', 'BCP29662', 'BDBM50555899', 'NSC717205', 's7436', 'AKOS002375936', 'AKOS024457631', 'CCG-269881', 'NSC-717205', 'NH125, >=98% (HPLC), solid', 'AS-59744', 'HY-100576', 'CS-0019731', 'SW220089-1', 'EC-000.2372', 'A14307', 'C74441', 'A924174', '1-benzyl-3-hexadecyl-2-methylimidazol-1-ium;iodide', 'J-016899', '1-benzyl-3-hexadecyl-2-methyl-imidazol-3-ium;iodide', 'NH-125; NH 125;eEF-2 Kinase Inhibitor, NH125', '3-Benzyl-1-hexadecyl-2-methyl-1H-imidazol-3-iumiodide', 'Z3222238138', '1-Hexadecyl-2-methyl-3-(phenylmethyl)-1H-imidazoliumiodide', 'eEF-2 Kinase Inhibitor, NH125 - CAS 278603-08-0', 'Kinome_3764', 'NH125', '278603-08-0']	397.357726	7.504200000000008	positive	mcebio	pluskal_mce_1D2_A2_id
HMAFTPZYFJFEHK-UHFFFAOYSA-N	HMAFTPZYFJFEHK	OB1OCc2c1ccc(Cl)c2	OB1OCc2c1ccc(Cl)c2	174672-06-1	['174672-06-1', 'AN2718', 'AN-2718', '5-chlorobenzo[c][1,2]oxaborol-1(3h)-ol', '5-chloro-1,3-dihydro-2,1-benzoxaborol-1-ol', '2,1-Benzoxaborole, 5-chloro-1,3-dihydro-1-hydroxy-', '5-chloro-1-hydroxy-3H-2,1-benzoxaborole', '5-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole', '810U6C2DGG', 'UNII-810U6C2DGG', 'C7H6BClO2', 'SCHEMBL500874', 'CHEMBL211538', 'DTXSID60169889', 'TQP1539', 'HMAFTPZYFJFEHK-UHFFFAOYSA-N', 'BCP16819', 'EX-A1363', 'ZGA67206', 'MFCD18633195', 'AKOS006370225', 'AN 2718;AN2718', 'DB12810', 'SB19756', 'AC-36848', 'AS-55700', 'HY-100527', 'CS-0019663', 'FT-0716098', 'NS00073561', 'EN300-117650', 'W19267', 'Q27269187', 'Z1198729424', 'DB-064970', '1-Hydroxy-5-chloro-1,3-dihydro-2,1-benzooxaborole', '174672-06-1', 'AN2718', '174672-06-1']	168.014938	0.5029899999999999	missing	mcebio	pluskal_mce_1D2_A2_id
PGYDRGZVXVVZQC-LLVKDONJSA-N	PGYDRGZVXVVZQC	CC(N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C	C[C@@H](N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C	Naminidil	"['Naminidil', '220641-11-2', 'Naminidil, (r)-', '1-cyano-3-(4-cyanophenyl)-2-[(2R)-3,3-dimethylbutan-2-yl]guanidine', 'BMS-234303-01', '7K50VT05OD', 'BMS 234303-01', 'NAMINIDIL [INN]', 'Naminidil (USAN/INN)', 'Naminidil [USAN:INN]', 'NAMINIDIL [USAN]', 'UNII-7K50VT05OD', 'SCHEMBL1650535', 'CHEMBL2105160', 'DTXSID00176552', 'AKOS040742268', 'BMS-234303', 'MS-23810', 'HY-100276', 'CS-0018428', 'NS00124341', 'D05114', 'Q27268440', ""Guanidine, N-cyano-N'-(4-cyanophenyl)-N'-((1R)-1,2,2-trimethylpropyl)-"", ""N-Cyano-N'-(4-cyanophenyl)-N''-((1R)-1,2,2-trimethylpropyl) guanidine"", ""N-Cyano-N'-(4-cyanophenyl)-N'-((1R)-1,2,2-trimethylpropyl) guanidine"", ""Guanidine, N-cyano-N'- (4-cyanophenyl)-N''- ((1R)-1,2,2-trimethylpropyl)-"", ""GUANIDINE, N-CYANO-N'-(4-CYANOPHENYL)-N''-((1R)-1,2,2-TRIMETHYLPROPYL)-"", ""N-CYANO-N'-(4-CYANOPHENYL)-N''-((1R)-1,2,2-TRIMETHYLPROPYL)GUANIDINE"", 'Naminidil', 'Naminidil', '220641-11-2']"	269.164046	2.396140000000001	both	mcebio	pluskal_mce_1D2_A2_id
QIHBWVVVRYYYRO-ZDUSSCGKSA-N	QIHBWVVVRYYYRO	CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1	C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1	ME0328	['ME0328', '1445251-22-8', 'ME-0328', '3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-Phenylethyl]propanamide', '(S)-3-(4-Oxo-3,4-dihydroquinazolin-2-yl)-N-(1-phenylethyl)propanamide', '3-(4-OXO-3H-QUINAZOLIN-2-YL)-N-[(1S)-1-PHENYLETHYL]PROPANAMIDE', 'compound 5b [PMID 24188023]', 'GTPL8468', 'CHEMBL3092537', 'SCHEMBL22022244', 'BDBM103558', 'EX-A4034', 's7438', 'AKOS024458475', 'CCG-267722', 'ME 0328', 'NCGC00379250-01', 'NCGC00379250-03', 'AC-36476', 'BS-15407', 'HY-100225', 'CS-0018355', 'C72731', 'EN300-18002987', 'Q27083808', '3-(4-oxo-1H-quinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide', '3,4-Dihydro-4-oxo-3,4-Dihydro-4-oxo-N-[(1S)-1-phenylethyl]-2-quinazolinepropanamide', 'MEJ', 'A14309', 'ME0328', 'ME0328', '1445251-22-8']	321.147727	3.095150000000001	both	mcebio	pluskal_mce_1D2_A2_id
QYSYOGCIDRANAR-UHFFFAOYSA-N	QYSYOGCIDRANAR	Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1	Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1	MRK-016	['MRK-016', 'MRK 016', '783331-24-8', '342652-67-9', 'MRK016', 'TXZ4DVJ9MF', 'CHEMBL363211', '3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole', '3-(1,1-Dimethylethyl)-7-(5-methyl-3-isoxazolyl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-pyrazolo[1,5-d][1,2,4]triazine', '3-(9-(tert-Butyl)-8-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazin-2-yl)-5-methylisoxazole', '3-(1,1-Dimethylethyl)-7-(5-methyl-3-isoxazolyl)-2-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)pyrazolo(1,5-d)(1,2,4)triazine', '3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1h-1,2,4-triazol-5-ylmethoxy)pyrazolo(1,5-d)(1,2,4)triazine', 'Pyrazolo(1,5-d)(1,2,4)triazine, 3-(1,1-dimethylethyl)-7-(5-methyl-3-isoxazolyl)-2-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-', 'UNII-TXZ4DVJ9MF', 'GTPL4257', 'SCHEMBL2461269', 'DTXSID60426080', 'BCP18257', 'EX-A7710', 'BDBM50156083', 'AKOS024457814', 'CS-5698', 'NCGC00370964-01', 'MS-25900', 'HY-100370', 'F85401', 'Q21099629', '3-t-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1h-1,2,4-triazol-5-ylmethoxy)-pyrazolo[1,5-d]-[1,2,4]triazine', '3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-pyrazolo[1,5-d][1,2,4]triazine', '3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-1,2,4-triazol-5-ylmethoxy)pyrazolo[1,5-d][1,2,4]-triazine', '5-({[3-tert-butyl-7-(5-methyl-1,2-oxazol-3-yl)pyrazolo[1,5-d][1,2,4]triazin-2-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole', '2-[(1-Methyl-1H-1,2,4-triazole-5-yl)methoxy]-3-tert-butyl-7-(5-methyl-3-isoxazolyl)pyrazolo[1,5-d][1,2,4]triazine', 'MRK-016', 'MRK-016', '342652-67-9']	368.170922	0.8719499999999998	positive	mcebio	pluskal_mce_1D2_A2_id
IXZOHGPZAQLIBH-NRFANRHFSA-N	IXZOHGPZAQLIBH	O=C1CCC(N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1	O=C1CC[C@H](N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1	Iberdomide	['Iberdomide', '1323403-33-3', 'cc-220', '(S)-3-(4-((4-(Morpholinomethyl)benzyl)oxy)-1-oxoisoindolin-2-yl)piperidine-2,6-dione', 'Iberdomide [USAN]', 'CC220', '8V66F27X44', '(3s)-3-[4-({4-[(Morpholin-4-Yl)methyl]phenyl}methoxy)-1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl]piperidine-2,6-Dione', '(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione', '(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione', '2,6-Piperidinedione, 3-(1,3-dihydro-4-((4-(4-morpholinylmethyl)phenyl)methoxy)-1-oxo-2H-isoindol-2-yl)-, (3S)-', '8W7', 'Iberdomide(CC220)', 'IBERDOMIDE [INN]', 'Iberdomide (USAN/INN)', 'IBERDOMIDE [WHO-DD]', 'CC-220 (Compound 6)', 'IBERDOMIDE(CC-220)', 'GTPL9618', 'SCHEMBL2252414', 'CC 220;CC-220;Iberdomide', 'CHEMBL3989927', 'UNII-8V66F27X44', 'BDBM65497', 'IXZOHGPZAQLIBH-NRFANRHFSA-N', 'BCP20299', 'EX-A1425', 'NSC833899', 's8760', 'AKOS032946272', 'compound 6 [PMID: 28425720]', 'CS-6511', 'DB12101', 'NSC-833899', '(S)-3-[4-(4-Morpholin-4-yl-methyl-benzyloxy)-1-oxo-1,3-dihydro-isoindol-2-yl]-piperidine-2,6-dione', 'AC-32713', 'BP-28980', 'HY-101291', 'NS00073394', 'C72310', 'D11134', 'A903376', 'EN300-22733380', 'Q27271066', 'Z5255528570', 'CC220;(S)-3-(4-((4-(morpholinomethyl)benzyl)oxy)-1-oxoisoindolin-2-yl)piperidine-2,6-dione;CC-220', 'Iberdomide', 'Iberdomide', '1323403-33-3']	449.195071	1.17755	positive	mcebio	pluskal_mce_1D2_A3_id
JNAHVYVRKWKWKQ-CYBMUJFWSA-N	JNAHVYVRKWKWKQ	CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1	C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1	Veliparib	['Veliparib', '912444-00-9', 'ABT-888', 'ABT 888', 'ABT-888 (Veliparib)', 'Veliparib free base', '(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo[d]imidazole-4-carboxamide', '2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide', '2-[(2R)-2-methyl-2-pyrrolidinyl]-1H-benzimidazole-7-carboxamide', 'CHEBI:62880', '2-[(R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide', '(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo[d]imidazole-7-carboxamide', 'PARP-1 INHIBITOR ABT-888', 'Veliparib (ABT-888 hydrochloride)', '912444-00-9 (free base)', '01O4K0631N', '(2r)-2-(7-Carbamoyl-1h-Benzimidazol-2-Yl)-2-Methylpyrrolidinium', '2-((r)-2-methylpyrrolidin-2-yl)-1h-benzimidazole-4-carboxamide', 'Veliparib (ABT-888)', '2-((2r)-2-methyl-2-pyrrolidinyl)-1h-benzimidazole-7-carboxamide', 'NSC-737664', 'Veliparib [USAN:INN]', '2-((2R)-2-methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide', 'MFCD16661059', 'UNII-01O4K0631N', '78P', '2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benimidazole-4-', 'VELIPARIB [INN]', 'VELIPARIB [JAN]', 'VELIPARIB [USAN]', 'ABT888 (free base)', '(R)-2-(2-Methylpyrrolidin-2-yl)-1H-benimidazole-4-carboxamide (VELIPARIB)', 'VELIPARIB [WHO-DD]', 'benzimidazole carboxamide, 3a', 'MLS006010184', 'Veliparib (JAN/USAN/INN)', 'SCHEMBL422318', 'CHEMBL506871', 'GTPL7417', 'BDBM27135', 'ABT-695', 'DTXSID90238456', 'EX-A001', 'BDBM209932', '2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide', 'NSC737664', 'NSC752840', 's1004', 'AKOS015951440', 'AKOS017343746', 'CCG-264771', 'CS-0076', 'DB07232', 'EX-7209', 'NSC 737664', 'NSC-752840', 'SB16480', 'NCGC00250404-01', 'NCGC00250404-15', 'AC-23330', 'AS-19397', 'HY-10129', 'SMR004701290', 'NS00072993', 'A24888', 'D09692', 'A 861695', 'A-861695', 'J-505211', 'Q7919041', 'BRD-K87142802-001-02-7', '1H-Benzimidazole-4-carboxamide, 2-((2R)-2-methyl-2-pyrrolidinyl)-', '2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benimidazole-4-carboxamide', '2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide', '2-[(R)-2-Methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide;', '1H-BENZIMIDAZOLE-7-CARBOXAMIDE, 2-((2R)-2-METHYL-2-PYRROLIDINYL)-', 'ABT888', '912445-05-7', 'Veliparib (dihydrochloride)', 'Veliparib dihydrochloride', 'Veliparib hydrochloride', 'ABT-888 dihydrochloride', 'ABT 888 dihydrochloride', '(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo[d]imidazole-4-carboxamide dihydrochloride', '912445-05-7 (HCl)', '(R)-2-(2-Methylpyrrolidin-2-yl)-1H-benimidazole-4-carboxamide dihydrochloride (VELIPARIB)', '2-((2r)-2-methyl-2-pyrrolidinyl)-1h-benzimidazole-4-carboxamide dihydrochloride', '2-[(2R)-2-methyl-2-pyrrolidinyl]-1H-benzimidazole-7-carboxamide, dihydrochloride', 'Veliparib 2HCl', '2-[(2R)-2-Methyl-2-pyrrolidinyl]-1H-benzimidazole-4-carboxamide dihydrochloride', 'ABT888 hydrochloride', 'A 861695 dihydrochloride', 'Veliparib 2HCl; ABT-888', 'SCHEMBL2368883', 'SCHEMBL19328639', 'DTXSID30670432', 'Dimethyl 2,2-diphenylhexanedioate', 'HMS3295I11', 'HMS3426E03', 'AMY24139', 'BCP09427', 'EX-A2823', 'MFCD12407402', 'AKOS030231611', 'CS-0077', 'SB16479', 'AC-30346', 'AS-17023', 'HY-10130', 'DB-078941', 'A854345', 'J-505212', 'Veliparib dihydrochloride; ABT-888 dihydrochloride', '2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benimidazole-4- carboxamide,dihydrochloride salt', '2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide--hydrogen chloride (1/2)', '2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide;dihydrochloride', '2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide dihydrochloride', 'Veliparib', 'Veliparib (dihydrochloride)', '912445-05-7']	244.132411	0.7225599999999999	both	mcebio	pluskal_mce_1D2_A3_id
XGEDDGLPNSLBFE-UHFFFAOYSA-N	XGEDDGLPNSLBFE	Fc1ccc(Nc2nc(N3CCOCC3)nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)n2)cc1	Fc1ccc(Nc2nc(N3CCOCC3)nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)n2)cc1	IITZ-01	['IITZ-01', '1807988-47-1', 'N2-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-N4-(4-fluorophenyl)-6-morpholino-1,3,5-triazine-2,4-diamine', '4-N-[4-(1H-benzimidazol-2-yl)phenyl]-2-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine', 'EX-A2763', 'IITZ01', 'IITZ-01?', 'BCP29968', 's8764', 'AKOS037648809', 'AC-35578', 'BS-15696', 'HY-112897', 'CS-0067546', 'D80590', 'IITZ 01 pound>>IITZ01 pound>>Autophagy inhibitor IITZ-01', 'IITZ-01', 'IITZ-01', '1807988-47-1']	482.197886	2.16631	both	mcebio	pluskal_mce_1D2_A3_id
NQVIIUBWMBHLOZ-UHFFFAOYSA-N	NQVIIUBWMBHLOZ	COc1ccc(CNc2c3ncn(C(C)C)c3nc(N(CCO)CCO)n2)cc1	COc1ccc(CNc2c3ncn(C(C)C)c3nc(N(CCO)CCO)n2)cc1	CVT-313	"['CVT-313', '199986-75-9', 'Cdk2 Inhibitor III', 'CVT 313', 'NG-36', 'CHEMBL80713', 'T5490K8I7S', '2(bis-(Hydroxyethyl)amino)-6-(4-methoxybenzylamino)-9-isopropyl-purine', ""2,2'-((9-Isopropyl-6-((4-methoxybenzyl)amino)-9H-purin-2-yl)azanediyl)diethanol"", ""2,2'-((9-isopropyl-6-((4-methoxybenzyl)amino)-9H-purin-2-yl)azanediyl)bis(ethan-1-ol)"", '2-[(2-hydroxyethyl)(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)amino]ethan-1-ol', ""Ethanol, 2,2'-((6-(((4-methoxyphenyl)methyl)amino)-9-(1-methylethyl)-9H-purin-2-yl)imino)bis-"", 'AC1OCFD4', ""2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)"", ""Ethanol, 2,2'-[[6-[[(4-methoxyphenyl)methyl]amino]-9-(1-methylethyl)-9H-purin-2-yl]imino]bis-"", 'UNII-T5490K8I7S', 'C20H28N6O3', 'NG 26', 'AJR', 'CVT313', 'GTPL5948', 'NG26', 'SCHEMBL1394958', 'DTXSID30173812', 'HMS3229E16', 'BCP17295', 'EX-A1225', 'ZHA98675', 'CVT-313(NG-26)', 'BDBM50113739', 'HSCI1_000262', 'MFCD06411412', 's6537', '2-(bis-(hydroxyethyl)amino)-6-(4-methoxybenzylamino)-9-isopropyl-purine', 'AKOS027257517', 'CCG-206835', 'CS-0881', '2-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol', 'NCGC00379012-01', 'NCGC00379012-02', 'AC-36086', 'AS-74498', 'HY-15339', 'Cdk2 Inhibitor III - CAS 199986-75-9', 'N10925', 'A925993', 'J-012931', 'Q27075821', '2-(bis-(hydroxylethyl)amino)-6-(4-methoxybenzylamino)-9-isopropylpurine', ""2,2'-(9-Isopropyl-6-(4-methoxybenzylamino)-9H-purin-2-ylazanediyl)diethanol"", '2-{(2-Hydroxy-ethyl)-[9-isopropyl-6-(4-methoxy-benzylamino)-9H-purin-2-yl]-amino}-ethanol', ""2,2'-[[6-[[(4-Methoxyphenyl)methyl]amino]-9-(1-methylethyl)-9H-purin-2-yl]imino]bis[ethanol]"", '2-[(2-HYDROXYETHYL)(9-ISOPROPYL-6-{[(4-METHOXYPHENYL)METHYL]AMINO}PURIN-2-YL)AMINO]ETHANOL', 'CVT-313', 'CVT-313', '199986-75-9']"	400.222289	0.1121400000000011	positive	mcebio	pluskal_mce_1D2_A3_id
XVECMUKVOMUNLE-UHFFFAOYSA-N	XVECMUKVOMUNLE	Nc1c2cc(-c3c4ccccn4nc3-c3ccccc3)nnc2n[nH]1	Nc1c2cc(-c3c4ccccn4nc3-c3ccccc3)nnc2n[nH]1	865362-74-9	['865362-74-9', 'FR 180204', 'FR-180204', 'ERK inhibitor II', '5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE', '5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine', '4C7X7GV82C', 'CHEMBL259551', '1H-Pyrazolo(3,4-C)pyridazin-3-amine, 5-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-', '5-(2-Phenylpyrazolo(1,5-a)pyridin-3-yl)-2H-pyrazolo(3,4-C)pyridazin-3-amine', '5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine', '5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-2H-pyrazolo[3,4-c]pyridazin-3-amine', 'UNII-4C7X7GV82C', 'MLS002607685', 'MLS006010291', 'GTPL5966', 'SCHEMBL1801785', 'SCHEMBL15017777', 'CHEBI:91383', 'DTXSID30693489', 'HMS3229G06', 'HMS3414B05', 'HMS3678B05', 'HMS3743A05', 'BCP09857', 'EX-A1490', 'BDBM50229978', 'MFCD14585805', 's7524', 'CCG-206837', 'DB07794', 'EE-0007', 'SB19430', 'NCGC00183912-01', 'NCGC00183912-09', 'NCGC00183912-13', 'AC-35916', 'SMR001522560', 'SMR004701360', 'F1214', 'FT-0709131', 'SW218212-2', 'FR180204, >=98% (HPLC)', 'BRD-K68756823-001-03-0', 'Q27077219', 'ERK Inhibitor II, FR180204 - CAS 865362-74-9', '3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-7H-pyrazolo[3,4-c]pyridazin-5-amine', '5-(2-Phenyl-pyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3 -ylamine', '5-(2-phenylH-pyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine', 'FR180204', 'DA-33619', 'FK-180204', 'J3.509.348F', 'A14119', '865362-74-9', 'FR 180204', '865362-74-9']	327.123243	1.1335199999999996	positive	mcebio	pluskal_mce_1D2_A3_id
IUVCFHHAEHNCFT-INIZCTEOSA-N	IUVCFHHAEHNCFT	CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1	CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1	Umbralisib	['Umbralisib', '1532533-67-7', 'TGR-1202', 'rp-5264', 'TGR1202', 'TGR-1202 free base', 'RP5264', 'Umbralisib [USAN]', '(S)-2-(1-(4-amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one', 'TGR-1202 base', '38073MQB2A', 'TGR 1202', 'UNII-38073MQB2A', 'RP 5264', 'TGR 1202 [WHO-DD]', '2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one', '2-((1S)-1-(4-Amino-3-(3-fluoro-4-(1-methylethoxy)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-1-benzopyran-4-one', 'example A1 (US2014011819)', 'example A1 [US2014011819]', '4H-1-BENZOPYRAN-4-ONE, 2-((1S)-1-(4-AMINO-3-(3-FLUORO-4-(1-METHYLETHOXY)PHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)ETHYL)-6-FLUORO-3-(3-FLUOROPHENYL)-', 'umbralisibum', 'UMBRALISIB [INN]', 'Umbralisib (USAN/INN)', 'UMBRALISIB [WHO-DD]', 'GTPL8916', 'CHEMBL3948730', 'SCHEMBL15557416', 'IUVCFHHAEHNCFT-INIZCTEOSA-N', 'BDBM184556', 'DTXSID601337137', 'BCP24686', 'EX-A1645', 'MFCD28386165', 'NSC793696', 'NSC800405', 's8194', 'AKOS025396183', 'CCG-270101', 'CS-5243', 'DB14989', 'NSC-793696', 'NSC-800405', 'AC-33183', 'AS-52257', 'HY-12279', 'US9150579, B1', 'D11322', 'P14656', 'A901657', 'Q27088612', '(S)-2-(1-(4-amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one;RP-5264', 'Ukoniq', '1532533-78-0', 'Umbralisib (hydrochloride)', 'TGR-1202 hydrochloride', 'TGR-1202 hydrochloride(Umbralisib)', 'Umbralisib hydrochloride', '2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;hydrochloride', 'RP5264 hydrochloride', 'SCHEMBL15555923', 'HY-12279C', 'CS-5244', 'MS-30681', 'F85318', 'A927090', 'TGR-1202 hydrochloride; RP5264 hydrochloride', 'Umbralisib', 'Umbralisib (hydrochloride)', '1532533-78-0']	571.183124	5.047980000000004	both	mcebio	pluskal_mce_1D2_A3_id
RJCWBNBKOKFWNY-IDPLTSGASA-N	RJCWBNBKOKFWNY	CC1(C)CCC2(NC(=O)C(C)(F)F)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Omaveloxolone	['Omaveloxolone', '1474034-05-3', 'RTA-408', 'RTA 408', 'Nrf1-activator-1', 'SKYCLARYS', 'Omaveloxolone [INN]', 'UNII-G69Z98951Q', 'G69Z98951Q', 'Propanamide, N-(2-cyano-3,12-dioxo-28-noroleana-1,9(11)-dien-17-yl)-2,2-difluoro-', 'N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide', 'N-(11-cyano-2,2,6a,6b,9,9,12a-heptmethyl-10,14-dioxo-1,3,4,5,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2H-picen-4a-yl)-2-2-difluoropropionamide', 'N-(2-cyano-3,12-dioxo-28-noroleana-1,9(11)-dien-17-yl)-2,2-difluoropropanamide', 'omaveloxolona', 'omaveloxolonum', 'Omaveloxolone (USAN/INN)', 'OMAVELOXOLONE [USAN]', 'OMAVELOXOLONE [WHO-DD]', 'GTPL7573', 'RTA408', 'CHEMBL4303525', 'SCHEMBL15349371', 'EX-A541', 'RJCWBNBKOKFWNY-IDPLTSGASA-N', 'DTXSID101138251', 'BCP28609', 'MFCD28167769', 'AKOS037648676', 'DB12513', 'AC-37100', 'BS-15146', 'HY-12212', 'NS00073426', 'D10964', 'RTA408; RTA408; RTA-408;Nrf1-activator-1', 'Q21098900', 'N-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicen-4a-yl)-2,2-difluoropropanamide', 'N-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydropicen-4a(2H)-yl)-2,2-difluoropropanamide', 'Omaveloxolone', 'Omaveloxolone', '1474034-05-3']	554.332	6.729780000000008	negative	mcebio	pluskal_mce_1D2_A3_id
VNCIWNGCMAKKEO-UHFFFAOYSA-N	VNCIWNGCMAKKEO	CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1	CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1	2244678-29-1	['2244678-29-1', 'TH-257', 'N-Benzyl-N-butyl-4-(N-phenylsulfamoyl)benzamide', 'TH 257', 'TH257', 'CHEMBL4790618', 'N-benzyl-N-butyl-4-(phenylsulfamoyl)benzamide', 'C24H26N2O3S', 'BCP31775', 'EX-A4475', 'BDBM50591082', 'MFCD31697753', 's6836', 'AKOS037648945', 'TH257; TH 257', 'BS-16088', 'BT171669', 'HY-122630', 'CS-0087663', 'D80990', 'N-Butyl-4-[(phenylamino)sulfonyl]-N-(phenylmethyl)benzamide', '2244678-29-1', 'TH-257', '2244678-29-1']	422.166414	4.331860000000003	both	mcebio	pluskal_mce_1D2_A3_id
ZYVXTMKTGDARKR-UHFFFAOYSA-N	ZYVXTMKTGDARKR	COc1c(Nc2nccc(-c3cn(C)c4c3ccnc4)n2)ccc(N2CCN(C)CC2)c1	COc1c(Nc2nccc(-c3cn(C)c4c3ccnc4)n2)ccc(N2CCN(C)CC2)c1	AZ191	['AZ191', '1594092-37-1', 'AZ 191', 'AZ-191', 'N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine', 'N-(2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)-4-(1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine', 'CHEMBL3421968', '2-Pyrimidinamine, N-[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]-4-(1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-', 'N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-{1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl}pyrimidin-2-amine', 'QS0', 'GTPL9268', 'SCHEMBL23163197', 'HMS3653O14', 'BCP12820', 'EX-A1800', 'BDBM50081174', 's7338', 'AKOS025293491', 'CCG-268996', 'CS-4277', 'Compound 19  [PMID25738750]', 'NCGC00389251-01', 'AC-35906', 'AS-76249', 'AZ191, >=98% (HPLC)', 'HY-12277', 'FT-0760408', 'SW219875-1', 'A906457', 'Q27074662', 'N-[2-Methoxy-4-(4-methyl-1-piperazinyl)phenyl]-4-(1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-pyrimidinamine', 'N-[2-methoxy-4-(4-methylpiperazin-1-yl) phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine)', 'DA-35314', 'A14314', 'N-[2-Methoxy-4-(4-methyl-1-piperazinyl)phenyl]-4-(1-methyl-1H-pyrrolo[2,3-c]pyridine-3-yl)pyrimidine-2-amine', 'AZ191', 'AZ191', '1594092-37-1']	429.227708	1.12162	positive	mcebio	pluskal_mce_1D2_A3_id
PCHRYHSDDPPZBV-UHFFFAOYSA-N	PCHRYHSDDPPZBV	CCn1cc(NC(=S)Nc2c(OC)ccc(Cl)c2)c(C(N)=O)n1	CCn1cc(NC(=S)Nc2c(OC)ccc(Cl)c2)c(C(N)=O)n1	FPH2	['FPH2', '957485-64-2', 'BRD-9424', '4-(3-(5-Chloro-2-methoxyphenyl)thioureido)-1-ethyl-1H-pyrazole-3-carboxamide', 'FPH2 (BRD-9424)', '4-{[(5-chloro-2-methoxyphenyl)carbamothioyl]amino}-1-ethyl-1H-pyrazole-3-carboxamide', '4-[[[(5-chloro-2-methoxyphenyl)amino]thioxomethyl]amino]-1-ethyl-1H-pyrazole-3-carboxamide', 'Fph2(brd9424)', 'BRD 9424', '4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide', 'CBKinase1_006299', 'CBKinase1_018699', 'FPH 2', 'FPH2;BRD9424', 'SCHEMBL17474308', 'CHEBI:94151', 'BRD9424', 'EX-A788', 'HMS1594G01', 'HMS3653J05', 'BCP09914', 'MFCD04137604', 's7452', 'AKOS003328203', 'CCG-268070', 'CS-6908', 'NCGC00386341-01', 'AC-35308', 'AS-16413', 'HY-12281', 'FT-0700513', 'SW219626-1', 'EN300-181590', 'F17357', 'SR-01000277297', 'J-690412', 'SR-01000277297-1', 'BRD-K94248251-001-01-1', 'Q27165900', 'Z1649770833', '4-[[(5-chloro-2-methoxyanilino)-sulfanylidenemethyl]amino]-1-ethyl-3-pyrazolecarboxamide', 'STK454899', 'A14123', 'FPH 2;FPH-2;BRD-9424;BRD 9424;BRD9424', '1-(5-Chloro-2-methoxyphenyl)-3-(1-ethyl-3-carbamoyl-1H-pyrazole-4-yl)thiourea', 'FPH2', 'FPH2', '957485-64-2']	353.071323	1.19446	positive	mcebio	pluskal_mce_1D2_A3_id
LOIYMIARKYCTBW-UPHRSURJSA-N	LOIYMIARKYCTBW	O=C(O)C=Cc1cnc[nH]1	O=C(O)/C=C\c1cnc[nH]1	cis-Urocanic acid	['cis-Urocanic acid', '7699-35-6', 'cis-UCA', 'Imidazole-4-acrylic acid, (Z)-', '(Z)-Imidazole-4-acrylic acid', 'Urocanic acid, cis-', '(Z)-3-(1H-imidazol-5-yl)prop-2-enoic acid', '(E)-Urocanic acid', '5LM7WD7VIC', 'CHEBI:30818', '(Z)-3-(3H-imidazol-4-yl)prop-2-enoic Acid', 'NSC-407934', '(Z)-3-(1H-Imidazol-5-yl)acrylic acid', 'cis-3-(1H-imidazol-4-yl)-2-propenoic acid', '(2Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid', 'UNII-5LM7WD7VIC', 'cis-Urocanic acid?', '(Z)-Urocanic acid', 'NSC 407934', 'Lopac-U-7500', 'SCHEMBL1755678', 'CHEMBL1316726', 'SCHEMBL12963908', 'DTXSID901316398', 'MFCD11045310', 'AKOS030532710', 'HY-113008A', 'NCGC00016079-01', 'MS-22807', 'CS-0109435', '(2Z)-3-(1H-imidazol-5-yl)prop-2-enoic acid', 'cis-Urocanic acid, >=98% (HPLC), solid (fluffy)', '(E)-3-(3H-IMIDAZOL-4-YL)PROP-2-ENOIC ACID', 'Q27113993', '2-PROPENOIC ACID, 3-(1H-IMIDAZOL-5-YL)-, (2Z)-', '(Z)-Urocanic acid; cis-UCA', 'cis-Urocanic acid', 'cis-Urocanic acid', '7699-35-6']	138.042927	0.45279	both	mcebio	pluskal_mce_1D2_A4_id
AMHWQBGAKJESFB-UHFFFAOYSA-N	AMHWQBGAKJESFB	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4ncnc5cc(OC)c(OC)cc45)c(C)cc3)cc2)CC1	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4ncnc5cc(OC)c(OC)cc45)c(C)cc3)cc2)CC1	TL02-59	['TL02-59', '1315330-17-6', '3-(6,7-Dimethoxyquinazolin-4-yloxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide', '3-((6,7-Dimethoxyquinazolin-4-yl)oxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide', '3-[(6,7-DIMETHOXYQUINAZOLIN-4-YL)OXY]-N-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]-3-(TRIFLUOROMETHYL)PHENYL}-4-METHYLBENZAMIDE', '3-[(6,7-Dimethoxy-4-quinazolinyl)oxy]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide', 'Benzamide,3-[(6,7-dimethoxy-4-quinazolinyl)oxy]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-', 'SCHEMBL14690143', 'AMHWQBGAKJESFB-UHFFFAOYSA-N', 'EX-A4552', 'MFCD29991221', 'AKOS027424762', 'MS-30689', 'HY-112852', 'CS-0067016', 'A935240', '3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide', 'OJL', 'TL02-59', 'TL02-59', '1315330-17-6']	609.256289	3.278810000000002	both	mcebio	pluskal_mce_1D2_A4_id
HYWXBDQAYLPMIX-UHFFFAOYSA-N	HYWXBDQAYLPMIX	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)c(C)cc3)cc2)CC1	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)c(C)cc3)cc2)CC1	ALW-II-41-27	['ALW-II-41-27', '1186206-79-0', 'N-(5-((4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)-5-(thiophen-2-yl)nicotinamide', 'ALW II-41-27', 'N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide', 'Benzamide, N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[[5-(2-thienyl)-3-pyridinyl]carbonyl]amino]-', 'HYWXBDQAYLPMIX-UHFFFAOYSA-N', 'CS-1203', 'MLS002232274', 'CHEMBL556140', 'SCHEMBL20136698', 'DTXSID80655254', 'BDBM163701', 'HMS2043H01', 'HMS2218G07', 'HMS3333E20', 'BCP26205', 'EX-A2618', 's6515', 'Eph receptor tyrosine kinase inhibitor', 'AKOS030526296', 'NCGC00390558-01', 'AC-35889', 'AS-78559', 'BA164807', 'HY-18007', 'SMR001307828', 'F84908', 'A907856', 'N-[5-({4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)-2-methylphenyl]-5-(thiophen-2-yl)pyridine-3-carboxamide', 'N-[5-({4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)-2-methylphenyl]-5-(thiophen-2-yl)pyridine-3-carboxamide (6)', 'ALW-II-41-27', 'ALW-II-41-27', '1186206-79-0']	607.222881	5.3646300000000045	both	mcebio	pluskal_mce_1D2_A4_id
XGWIJUOSCAQSSV-XHDPSFHLSA-N	XGWIJUOSCAQSSV	CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1	C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1	Hexythiazox	['Hexythiazox', '78587-05-0', 'Savey', 'Acariflor', 'Nissorun', 'Cesar', '(S,S)-hexythiazox', '(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide', '3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, (4R,5R)-rel-', '9A1P1MCC1L', 'DTXSID7024299', 'CHEBI:39328', '3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, trans-', 'rel-(4R,5R)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide', 'Acarflor', 'Calibre', 'Matacar', 'Ordoval', 'Trevi', 'Hexythiazox 100 microg/mL in Acetonitrile', 'Zeldox (acaricide)', 'Hexythiazox [BSI:ISO]', 'NA 73', 'DPX Y5893-9', 'UNII-9A1P1MCC1L', 'HSDB 6671', 'HEXYTHIAZOX [MI]', 'HEXYTHIAZOX [ISO]', 'HEXYTHIAZOX [HSDB]', '(4RS,5RS)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide', 'SCHEMBL53694', '(+/-)-HEXYTHIAZOX', 'Hexythiazox, analytical standard', 'CHEMBL1904578', 'HEXYTHIAZOX, (+/-)-', 'DTXCID10196605', 'NA-73', 'DPX-Y5893-9', 'Tox21_301050', 'AKOS025311562', '(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-thiazolidine-3-carboxamide', 'Hexythiazox 1000 microg/mL in Acetone', 'NCGC00164261-01', 'NCGC00164261-02', 'NCGC00164261-03', 'NCGC00254952-01', 'CAS-78587-05-0', 'NS00000151', 'C18467', 'Hexythiazox, PESTANAL(R), analytical standard', 'A839452', 'Q2718012', 'trans-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxothiazolidine-3-carboxamide)', 'Pesticide5_Hexythiazox_C17H21ClN2O2S_(4S,5S)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide', '(4S)-5alpha-(p-Chlorophenyl)-4beta-methyl-N-cyclohexyl-2-oxo-3-thiazolidinecarboxamide', 'Hexythiazox', 'Hexythiazox', '78587-05-0']	352.101227	4.925990000000004	missing	mcebio	pluskal_mce_1D2_A4_id
NXLUTEDAEFXMQR-BJKOFHAPSA-N	NXLUTEDAEFXMQR	O=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12	O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12	NKP608	['NKP608', '177707-12-9', 'NKP-608', 'AV-608', 'nk 608', 'N-[(2R,4S)-1-[3,5-BIS(TRIFLUOROMETHYL)BENZOYL]-2-[(4-CHLOROPHENYL)METHYL]PIPERIDIN-4-YL]QUINOLINE-4-CARBOXAMIDE', 'CGP-608', 'NKP 608', '987K1SBI71', '4-Quinolinecarboxamide, N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]-4-piperidinyl]-', '4-Quinolinecarboxamide, N-(1-(3,5-bis(trifluoromethyl)benzoyl)-2-((4-chlorophenyl)methyl)-4-piperidinyl)-, (2R-trans)-', 'N-((2R,4S)-1-(3,5-bis(trifluoromethyl)benzoyl)-2-(4-chlorobenzyl)piperidin-4-yl)quinoline-4-carboxamide', 'SCHEMBL155207', 'UNII-987K1SBI71', 'CHEMBL1765508', 'DTXSID30432754', 'NK608', 'BDBM50418331', 'CS-1077', 'NCGC00378898-01', 'NCGC00378898-02', '(2r,4s)-n-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-chlorobenzyl)piperidin-4-yl]quinoline-4-carboxamide', 'HY-18006', 'MS-30776', 'F84882', 'A911933', '((2r,4s)-N-[1-{3,5-bis(trifluoromethyl)-benzoyl}-2-(4-chloro-benzyl)-4-piperidinyl]-quinoline-4-carboxamide)', '(2R,4S)-N-[1-(3,5-Bis-trifluoromethyl-benzoyl)-2-(4-chloro-benzyl)-piperidin-4-yl]-quinoline4-carboxamide', 'NK 608;NK-608', 'NKP608', 'NKP608', '177707-12-9']	619.146124	6.869730000000006	both	mcebio	pluskal_mce_1D2_A4_id
KGBPLKOPSFDBOX-CJLVFECKSA-N	KGBPLKOPSFDBOX	CN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5c4cc(Cl)cc5)o3)c2)CC1	CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5c4cc(Cl)cc5)o3)c2)CC1	CX-6258	['CX-6258', '1202916-90-2', 'CX6258', '(E)-5-chloro-3-((5-(3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl)furan-2-yl)methylene)indolin-2-one', 'CHEMBL2037200', '(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one', 'C26H24ClN3O3', 'GTPL9368', 'SCHEMBL10091584', 'EX-A371', 'BDBM50384714', 'MFCD28142834', 'AKOS027251089', 'CS-1529', 'compound 13 [PMID: 24900437]', 'AC-35913', 'AS-16318', 'HY-18095', 'CX-6258', 'CX-6258', '1202916-90-2']	461.150619	3.945640000000002	positive	mcebio	pluskal_mce_1D2_A4_id
GERJIEKMNDGSCS-DQEYMECFSA-N	GERJIEKMNDGSCS	O=C(O)c1ccc(CN2CC3CC2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1	O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1	Acebilustat	['Acebilustat', '943764-99-6', 'CTX-4430', 'EP-501', 'Acebilustat [INN]', 'Acebilustat(ZK322)', 'Acebilustat [WHO-DD]', 'J64RI4D29U', '4-[[(1S,4S)-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid', '4-(((1S,4S)-5-(4-(4-(oxazol-2-yl)phenoxy)benzyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl)benzoic acid', 'Benzoic acid, 4-(((1S,4S)-5-((4-(4-(2-oxazolyl)phenoxy)phenyl)methyl)-2,5-diazabicyclo(2.2.1)hept-2-yl)methyl)-', 'UNII-J64RI4D29U', 'Acebilustat [INN:WHO-DD]', 'SCHEMBL3036353', 'CHEMBL4297604', 'GTPL11984', 'CTX4430', 'BCP19611', 'EX-A1277', 'BDBM50575493', 'MFCD30496703', 'AKOS030632028', 'CS-5999', 'DB15385', 'AC-35867', 'HY-17625', 'MS-28952', 'D84023', 'Q27281250', '4-(((1S,4S)-5-((4-(4-(2-OXAZOLYL)PHENOXY)PHENYL)METHYL)-2,5-DIAZABICYCLO(2.2.1)HEPT-2-YL)METHYL)-BENZOIC ACID', 'Acebilustat', 'Acebilustat', '943764-99-6']	481.200156	3.821830000000003	positive	mcebio	pluskal_mce_1D2_A4_id
FVJCUZCRPIMVLB-UHFFFAOYSA-N	FVJCUZCRPIMVLB	CC(C)OCCn1c(=S)[nH]c(=O)c2c1cc[nH]2	CC(C)OCCn1c(=S)[nH]c(=O)c2c1cc[nH]2	Verdiperstat	['Verdiperstat', '890655-80-8', 'AZD 3241', 'AZD3241', 'AZD-3241', 'Verdiperstat [USAN]', 'BHV-3241', 'BHV-3421', 'Verdiperstat (AZD3241)', 'TT3345YXVR', '1-(2-Isopropoxyethyl)-2-thioxo-1,2,3,5-tetrahydro-pyrrolo[3,2-d]pyrimidin-4-one', '1-(2-Isopropoxyethyl)-2-thioxo-1,2,3,5-tetrahydropyrrolo(3,2-d)pyrimidin-4-one', '1-(2-Isopropoxyethyl)-2-thioxo-2,3-dihydro-1H-pyrrolo[3,2-d]pyrimidin-4(5H)-one', '1-[2-(propan-2-yloxy)ethyl]-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one', '1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one', 'Verdiperstat (USAN/INN)', 'VERDIPERSTAT [INN]', 'UNII-TT3345YXVR', 'VERDIPERSTAT [WHO-DD]', 'SCHEMBL1536607', 'CHEMBL4297594', 'SCHEMBL23225670', 'GTPL10052', 'AZD 3241 [WHO-DD]', 'FVJCUZCRPIMVLB-UHFFFAOYSA-N', 'BCP30847', 'EX-A3205', 'AZD3241;BHV-3241', 'BDBM50503707', 'WHO 10251', 'AKOS037649278', 'DB12440', 'BS-17783', 'HY-17646', 'CS-0016916', 'NS00072090', 'D11684', 'N16816', 'AZD-3241; AZD 3241; AZD3241', 'Q27290286', '1-(2-ISOPROPOXYETHYL)-2-THIOXO-1,2,3,5-TETRAHYDRO-PYRROLO(3,2-D) PYRIMIDIN-4-ONE', '1-(2-propan-2-yloxyethyl)-2-sulfanylidene-5H-pyrrolo[2,3-e]pyrimidin-4-one', '1-(2-propan-2-yloxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one', '1-[2-(propan-2-yloxy)ethyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one', 'W4Y', 'Verdiperstat', 'Verdiperstat', '890655-80-8']	253.088498	2.28366	both	mcebio	pluskal_mce_1D2_A4_id
OUHBKBTZUPLIIA-OTEDBJMHSA-N	OUHBKBTZUPLIIA	C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12	Pulchinenoside C	['Pulchinenoside C', 'Anemoside B4', '135247-95-9', '129741-57-7', 'Pulchinenoside B4', 'Chinensioside A', 'Anemoside B', 'Lup-20(29)-en-28-oic acid, 3-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy]-23-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl ester, (3beta,4alpha)-', 'Pulsatilla saponin B4', 'CHEMBL450226', 'HY-N0205', 'AKOS037514547', 'CS-5693', 'MS-32062', '3beta-(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyloxy)-23-hydroxylupa-20(29)-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester', 'Pulchinenoside C', 'Pulchinenoside C', '129741-57-7']	1220.618983	-2.688499999999981	both	mcebio	pluskal_mce_1D2_A4_id
NJUXRKMKOFXMRX-RNCAKNGISA-N	NJUXRKMKOFXMRX	CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Ginsenoside Rg5	['Ginsenoside Rg5', '186763-78-0', 'Ginsenoside-Rg5', 'CHEBI:67992', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'Ginsenoside Rg5E', 'CHEMBL400244', 'DTXSID501317132', 'HY-N0908', 'MFCD22200429', 'CS-3850', 'AS-79371', 'Q27136475', 'Ginsenoside Rg5', 'Ginsenoside Rg5', '186763-78-0']	766.486728	2.9542	missing	mcebio	pluskal_mce_1D2_A4_id
UVIVWIFUPKGWGF-UHFFFAOYSA-N	UVIVWIFUPKGWGF	CCCCOC(=O)c1ccccc1C(=O)OCC(C)C	CCCCOC(=O)c1ccccc1C(=O)OCC(C)C	BUTYL ISOBUTYL PHTHALATE	['BUTYL ISOBUTYL PHTHALATE', '17851-53-5', 'Phthalic acid, butyl isobutyl ester', '1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester', '1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate', 'ButylIsobutylPhthalate', 'ZFJ3BJ8E4K', 'MFCD11114531', '1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-methylpropyl) ester', 'EINECS 241-802-2', 'Butyl isobutyl phthalate?', 'UNII-ZFJ3BJ8E4K', '1-Butyl 2-isobutyl phthalate', '2-Methylpropyl butyl phthalate', 'CHEMBL4071043', 'SCHEMBL11996440', 'DTXSID80170497', 'N-BUTYL ISOBUTYL PHTHALATE', 'UVIVWIFUPKGWGF-UHFFFAOYSA-N', 'ISO-BUTYL N-BUTYL PHTHALATE', 'HY-N7377', '1-BUTYL-2-ISOBUTYL PHTHALATE', 'BUTYL 2-METHYLPROPYL PHTHALATE', 'AKOS024262452', 's10584', 'BS-16122', 'SY032063', 'CS-0114070', 'FT-0743711', 'NS00021764', 'S0553', '1,2-BENZENDICARBOXYLIC ACID BUTYL-2-METHYLPROPYL ESTHER', 'Phthalic acid 1-butyl 2-isobutyl ester', 'DA-34995', 'BUTYL ISOBUTYL PHTHALATE', 'Butyl isobutyl phthalate', '17851-53-5']	278.151809	3.3468800000000023	missing	mcebio	pluskal_mce_1D2_A5_id
NRPFNQUDKRYCNX-UHFFFAOYSA-N	NRPFNQUDKRYCNX	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)O)cc1	4-Methoxyphenylacetic acid	['4-Methoxyphenylacetic acid', '104-01-8', '2-(4-methoxyphenyl)acetic acid', 'Homoanisic acid', 'p-Methoxyphenylacetic acid', 'Benzeneacetic acid, 4-methoxy-', '4-Methoxybenzeneacetic acid', '(4-Methoxyphenyl)acetic acid', '2-(p-Anisyl)acetic acid', '(p-Methoxyphenyl)acetic acid', '4-Methoxyphenylaceticacid', 'p-Methoxy-alpha-toluic acid', 'MFCD00004345', 'NSC 27799', 'p-Anisylacetic acid', 'CHEBI:55501', 'Acetic acid, (p-methoxyphenyl)-', 'AJP2V8U5K6', '(4-Methoxy-phenyl)-acetic acid', 'NSC-27799', 'NSC-65597', '4-methoxyphenylacetate', 'WLN: QV1R DO1', 'EINECS 203-166-4', '4-Methoxyphenyl acetic acid', 'BRN 1101737', 'Homoanisate', 'Acetic acid, p-methoxyphenyl-', 'Homo-p-anisic acid', 'p-Methoxy-a-toluate', '2-(p-Anisyl)acetate', 'p-methoxyphenyl-acetate', '4-Methoxybenzeneacetate', 'p-Methoxy-alpha-toluate', '4-methoxy-benzeneacetate', '4-methoxyphenacetic acid', '(p-Methoxyphenyl)acetate', 'p-Methoxy-a-toluic acid', 'Epitope ID:119696', 'p-methoxyphenyl acetic acid', 'p-methoxyphenyl-acetic acid', 'UNII-AJP2V8U5K6', '4-Methoxy phenylacetic acid', 'para-methoxyphenylacetic acid', '(4-Methoxy-phenyl)-acetate', '4-methoxy-benzeneacetic acid', 'NCIOpen2_000187', 'p-methoxy phenyl acetic acid', 'SCHEMBL240822', '(4-methoxyphenyl)-acetic acid', '(4methoxy-phenyl)-acetic acid', '(4-methoxyphenyl)ethanoic acid', 'p-Methoxy-.alpha.-toluic acid', 'CHEMBL1760597', 'DTXSID1059288', '2-(4-methoxyphenyl)-acetic acid', '[4-(methyloxy)phenyl]acetic acid', 'BDBM231634', 'BCP27492', 'NSC27799', 'NSC65597', 'STR06306', 's6273', 'AKOS000119748', '2-(P-METHOXYPHENYL)ACETIC ACID', 'AC-2432', 'CS-W004206', 'HY-W004206', 'PS-3381', 'PD124018', 'SY001095', 'AM20060481', 'FT-0618952', 'M0742', 'NS00023274', 'EN300-19915', 'D70488', '4-Methoxyphenylacetic acid, ReagentPlus(R), 99%', 'AE-562/40223956', 'J-001093', '1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine Hcl', 'Q63398108', 'F3308-1732', 'Z104476074', '4-Methoxyphenylacetic acid, Vetec(TM) reagent grade, 98%', 'InChI=1/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11', 'BBL009361', 'STK498739', '4-Methoxyphenylacetic acid', '2-(4-Methoxyphenyl)acetic acid', '104-01-8']	166.062994	0.80518	missing	mcebio	pluskal_mce_1D2_A5_id
KGBPLKOPSFDBOX-CJLVFECKSA-N	KGBPLKOPSFDBOX	CN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5c4cc(Cl)cc5)o3)c2)CC1	CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5c4cc(Cl)cc5)o3)c2)CC1	CX-6258	['CX-6258', '1202916-90-2', 'CX6258', '(E)-5-chloro-3-((5-(3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl)furan-2-yl)methylene)indolin-2-one', 'CHEMBL2037200', '(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one', 'C26H24ClN3O3', 'GTPL9368', 'SCHEMBL10091584', 'EX-A371', 'BDBM50384714', 'MFCD28142834', 'AKOS027251089', 'CS-1529', 'compound 13 [PMID: 24900437]', 'AC-35913', 'AS-16318', 'HY-18095', '1353858-99-7', 'CX-6258 (hydrochloride hydrate)', 'CX-6258 hydrochloride hydrate', '(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrate;hydrochloride', 'HY-18095A', 'CS-1530', 'MS-29584', 'CX-6258', 'CX-6258 (hydrochloride hydrate)', '1353858-99-7']	461.150619	3.945640000000002	positive	mcebio	pluskal_mce_1D2_A5_id
NOQJBXPAMJLUSS-UHFFFAOYSA-N	NOQJBXPAMJLUSS	Cc1cc2c(cc1)oc(-c1ccccc1)cc2=O	Cc1cc2c(cc1)oc(-c1ccccc1)cc2=O	6-Methylflavone	['6-Methylflavone', '29976-75-8', '6-methyl-2-phenylchromen-4-one', '6-methyl-2-phenyl-4H-chromen-4-one', '6-Methyl-2-phenyl-chromen-4-one', 'K3JCS9D3KJ', '6-Methyl-2-phenyl-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 6-methyl-2-phenyl-', 'UNII-K3JCS9D3KJ', 'ST069348', 'Maybridge3_003437', 'Cambridge id 5479507', 'Oprea1_512723', 'BIDD:ER0442', 'CHEMBL134291', 'SCHEMBL4648879', 'GTPL12466', 'DTXSID40351008', 'CHEBI:228412', 'NOQJBXPAMJLUSS-UHFFFAOYSA-N', 'HMS1440M05', 'HY-N6630', 'MFCD00017461', 'AKOS002387497', 'CCG-250475', 'IDI1_014824', 'NCGC00142612-01', 'AS-56672', 'PD078581', 'CS-0040251', 'FT-0638897', 'M2766', 'NS00015834', 'T72252', 'J-017716', 'Q63398074', 'DB-047680', '6-Methylflavone', '6-Methylflavone', '29976-75-8']	236.08373	3.8051600000000017	positive	mcebio	pluskal_mce_1D2_A5_id
SEWARTPIJFHCRP-UHFFFAOYSA-N	SEWARTPIJFHCRP	O=C(O)C1CCCCN1O	O=C(O)C1CCCCN1O	1-hydroxypiperidine-2-carboxylic acid	['1-hydroxypiperidine-2-carboxylic acid', '115819-92-6', 'N-hydroxypipecolic acid', '1-hydroxy-2-piperidinecarboxylic acid', '2-Piperidinecarboxylicacid,1-hydroxy-(9CI)', '35285-20-2', '1-Hydroxy-2-piperidinecarboxylic acid;NHP', 'NHP', 'hydroxypipecolic acid', 'NSC109552', 'SCHEMBL515183', 'CHEBI:141463', 'HY-N7378', 'AKOS006377923', 'NSC-109552', 'NHP1-Hydroxy-2-piperidinecarboxylic acid', 'MS-22828', 'CS-0114077', 'E83720', 'EN300-4271546', '1-Hydroxy-2-piperidinecarboxylic acid; NHP', '1-hydroxypiperidine-2-carboxylic acid', 'N-Hydroxypipecolic acid', '115819-92-6']	145.073893	0.3147	positive	mcebio	pluskal_mce_1D2_A5_id
OKRNDQLCMXUCGG-UHFFFAOYSA-N	OKRNDQLCMXUCGG	O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12	O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12	4',5-Dihydroxyflavone	"[""4',5-Dihydroxyflavone"", '6665-67-4', ""5,4'-Dihydroxyflavone"", '5-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', '5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one', 'CHEMBL484662', '4H-1-Benzoicpyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-', '4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-', ""5,4''-dihydroxyflavone"", 'ST057730', 'K3T4JUA4EP', ""Dihydroxyflavone, 4',5-"", ""5,4''''-Dihydroxyflavone"", 'Oprea1_419278', '5,4-DIHYDROXYFLAVONE', 'SCHEMBL157490', 'DTXSID00216821', 'OKRNDQLCMXUCGG-UHFFFAOYSA-N', 'HY-N1881', 'BDBM50025457', 'BDBM50312650', 'MFCD00017691', 's9378', 'AKOS016009366', 'CCG-266994', 'NCGC00142565-01', 'AS-57619', 'PD088057', 'CS-0017766', 'FT-0636228', 'A867413', '5-Hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', ""4',5-Dihydroxyflavone, 95%"", 'DB-054946', ""4',5-Dihydroxyflavone"", ""4',5-Dihydroxyflavone"", '6665-67-4']"	254.057909	2.03783	both	mcebio	pluskal_mce_1D2_A5_id
UBBRXVRQZJSDAK-ZJHGLIIDSA-N	UBBRXVRQZJSDAK	CCCC=C1OC(=O)C2=C1CCC1C3C=C4C(=O)OC(=CCCC)C4(CC3)C21	CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21	Levistilide A	"['Levistilide A', '88182-33-6', 'levistolide A', 'Levistolid A', '(Z,Z)-Diligustilide', 'Diligustilide', 'UNII-29MRT0H4CE', '29MRT0H4CE', ""Z,Z'-6,6',7,3'a-Diligustilide"", ""E,Z'-6,6',7,3'a-diligustilide"", ""1H-5,10c-Ethanonaphtho(1,2-c:7,8-c')difuran-3,10-dione, 1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-, (1Z,5S,5aS,8Z,10bS,10cs)-"", '(1S,2S,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione', 'Levistilide-A', 'LevistilideA', 'Senkyunolide O', 'LEVISTOLIDE A [INCI]', '(Z,Z)-di(butylidene)[?]dione', 'CHEBI:68231', 'DTXSID601317628', 'HY-N1472', ""(Z)-6,6',7,3'a-Diligustilide"", 's9201', 'AKOS037514718', ""1H-5,10c-Ethanonaphtho(1,2-c:7,8-c')difuran-3,10-dione, 1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-, (5S,8Z,10cS)-"", 'CS-0016970', 'Q27136724', '142797-35-1', 'Levistilide A', 'Levistolide A', '88182-33-6']"	380.198759	5.127200000000005	positive	mcebio	pluskal_mce_1D2_A5_id
GTRDOUXISKJZGL-LLVKDONJSA-N	GTRDOUXISKJZGL	O=C1CNCC2c3ccccc3CCN12	O=C1CNC[C@@H]2c3ccccc3CCN12	L-Praziquanamine	['L-Praziquanamine', '99746-73-3', '(+)-Praziquanamine', 'Praziquanamine, (S)-', '59MPM8VTZ6', 'SCHEMBL17776282', 'HY-N1765', '(11bS)-1,2,3,6,7,11b-Hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one', 'AKOS032945095', 'CS-6089', 'MS-23093', 'F85478', '(11bS)-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one', '(11bS)-1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one', '4H-Pyrazino[2,1-a]isoquinolin-4-one, 1,2,3,6,7,11b-hexahydro-, (S)-', '4H-Pyrazino[2,1-a]isoquinolin-4-one, 1,2,3,6,7,11b-hexahydro-, (11bS)-', '1,2,3,6,7,11balpha-Hexahydro-4H-pyrazino[2,1-a]isoquinoline-4-one', 'L-Praziquanamine', 'L-Praziquanamine', '99746-73-3']	202.110613	0.6061799999999999	positive	mcebio	pluskal_mce_1D2_A5_id
RTATXGUCZHCSNG-QHWHWDPRSA-N	RTATXGUCZHCSNG	CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Nicotiflorin	"['Nicotiflorin', '17650-84-9', 'Kaempferol-3-O-rutinoside', 'Nictoflorin', 'Kaempferol-3-rutinoside', 'NICOTIFLOROSIDE', 'Kaempferol 3-Rutinoside', 'Nicotiflorine', 'Kaempferol-3-O-beta-rutinoside', 'Kaempferol 3-O-rutinoside', 'UNII-4056D20K3H', 'CHEBI:69657', '4056D20K3H', 'Kaempferol 3-O-beta-rutinoside', '5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', 'KAEMPFEROL 3-RHAMNOGLUCOSIDE', 'MFCD03427292', ""Flavone, 3,4',5,7-tetrahydroxy-, 3-rhamnoglucoside"", ""kaempferol 3-O-(6''-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside"", '3-rutinosylkaempferol', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Kaempferol 3-O-rutinose', 'NICTOFLORIN [INCI]', 'Kaempferol 3-rhamno-glucoside', 'MLS000563045', 'SCHEMBL240355', 'CHEMBL498879', 'MEGxp0_000024', 'ACon1_002178', 'Kaempferol 3-O-beta -rutinoside', 'DTXSID50938804', 'RTATXGUCZHCSNG-QHWHWDPRSA-N', 'HMS2268M08', 'KAEMPFEROL 3-beta-RUTINOSIDE', 'HY-N1475', 'BDBM50378581', 's3267', 'AKOS032962209', 'KAEMPFEROL 3-.BETA.-RUTINOSIDE', 'KAEMPFEROL 3-O-beta-D-RUTINOSIDE', '1ST40328', '4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-', '4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-', 'AC-34731', 'AS-35049', 'KAEMPFEROL 3-O-.BETA.-RUTINOSIDE', 'SMR001215820', 'KAEMPFEROL 3-O-.BETA.-D-RUTINOSIDE', 'CS-0016975', 'Kaempferol 3-O-b -Rutinoside (Nicotiflorin)', 'NS00097624', 'C21833', ""3,4',5,7-Tetrahydroxyflavone 3-rhamnoglucoside"", 'A881516', 'Kaempferol 3-O-beta -rutinoside, >=98.0% (HPLC)', 'Q23058965', 'KAEMPFEROL-3-O-RUTINOSIDE (CONSTITUENT OF GINKGO)', 'KAEMPFEROL-3-O-RUTINOSIDE (CONSTITUENT OF GINKGO) [DSC]', 'KAEMPFEROL 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE', 'KAEMPFEROL 3-O-(.ALPHA.-L-RHAMNOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSIDE)', ""KAEMPFEROL 3-O-.BETA.-D-(6''-O-.ALPHA.-L-RHAMNOPYRANOSYL)GLUCOPYRANOSIDE"", '3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-', '5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', 'Nicotiflorin', 'Nicotiflorin', '17650-84-9']"	594.15847	-3.150889999999999	both	mcebio	pluskal_mce_1D2_A5_id
LLEJIEBFSOEYIV-UHFFFAOYSA-N	LLEJIEBFSOEYIV	COc1c(OC)c2c[n+](C)c3c4cc5c(cc4ccc3c2cc1)OCO5	COc1c(OC)c2c[n+](C)c3c4cc5c(cc4ccc3c2cc1)OCO5	chelerythrine	"['chelerythrine', '34316-15-9', 'Toddalin', 'cheleritrine', 'broussonpapyrine', 'Toddaline', 'EINECS 251-930-0', '[1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-', 'UNII-E3B045W6X0', 'CHEBI:78373', '1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium', 'E3B045W6X0', 'CHEMBL13045', '1,2-Dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium', '1,2-Dimethoxy-12-Methyl[1,3]benzodioxolo[5,6-C]phenanthridin-12-Ium', '1,2-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridinium', ""1,2-Dimethoxy-12-methyl-[1,3]dioxolo-[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium"", ""1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium"", '(1,3)BENZODIOXOLO(5,6-C)PHENANTHRIDINIUM, 1,2-DIMETHOXY-12-METHYL-', ""1,2-DIMETHOXY-12-METHYL(1,3)DIOXOLO)4',5':4,5)BENZO(1,2-C)PHENANTHRIDINIUM"", 'NSC646662', '1,2-Dimethoxy-N-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium chloride', 'Chelerytherine', 'SR-01000075750', '1,2-dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridin-12-ium', 'CTI', 'Lopac-C-2932', 'CHELERYTHRINE [MI]', 'Lopac0_000241', 'BSPBio_001558', 'SCHEMBL288915', 'CHELERYTHRINE [WHO-DD]', 'GTPL5953', 'MEGxp0_001953', 'BDBM25524', 'DTXSID20861211', 'LLEJIEBFSOEYIV-UHFFFAOYSA-N', 'HMS1791N20', 'HMS1989N20', 'HMS3402N20', 'BCP02912', 'HY-N2359', 'CHELERYTHRINE(TODDALINE)(RG)', 'AKOS028108433', 'CCG-204336', 'NCGC00015225-01', 'NCGC00015225-02', 'NCGC00015225-03', 'NCGC00015225-04', 'NCGC00015225-05', 'NCGC00015225-06', 'NCGC00015225-07', 'NCGC00162102-01', 'NCGC00162102-02', 'NCGC00162102-03', 'NCGC00162102-04', 'NCGC00162102-05', 'NCI60_003349', 'NCI60_041672', '1ST157280', 'CS-0022541', 'FT-0686582', 'NS00089928', 'Q5089853', 'SR-01000075750-5', 'BRD-K87904882-001-02-3', '1,2-Dimethoxy-12-methyl-12lambda~5~-[1,3]benzodioxolo[5,6-c]phenanthridine hydrochloride', '17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14(19),15,17,20-nonaen-21-ium', '17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-21-ium', 'STL581484', 'DB-050176', '3895-92-9', 'Chelerythrine (chloride)', 'Chelerythrine chloride', ""1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chloride"", 'Chelerythrine hydrochloride', '7IC98TZ0PZ', 'CHEMBL258893', 'NSC-36405', 'NSC-646662', 'Chelerythrinechloride', '1,2-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridinium chloride', ""1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]-benzo[1,2-c]phenanthridin-12-ium chloride"", '3895-92-9 (chloride); 34316-15-9 (cation).', '1,2-Dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium chloride', 'Chelerythrine HCl', '1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride', 'Chelerythrine, chloride', 'EINECS 223-444-9', 'NSC 36405', 'UNII-7IC98TZ0PZ', 'Chelerythrine, hydroxide, hydrochloride', 'Toddalin chloride', ""1,2-DIMETHOXY-12-METHYL-(1,3)DIOXOLO(4',5':4,5)BENZO(1,2-C)PHENANTHRIDIN-12-IUM CHLORIDE"", 'Chelerythrine cloride', 'MFCD00060717', '1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridiniumchloride', '(1,3)Benzodioxolo(5,6-c)phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride', 'Chelerythrine, hydrochloride', 'SCHEMBL195109', 'CHELERYTHRINIUM CHLORIDE', 'BROUSSONPAPYRINE CHLORIDE', 'DTXSID70893481', 'BCPP000287', 'HMS3229C07', 'HMS3260B04', 'HMS3672K05', 'NSC36405', 'Tox21_500241', 'HB0190', 'AKOS016010038', 'BCP9000516', 'CCG-206741', 'CS-0205', 'LP00241', 'NCGC00093703-01', 'NCGC00260926-01', 'AC-34993', 'AS-17480', 'HY-12048', 'BCP0726000282', 'DB-049354', 'Chelerythrine Chloride - CAS 3895-92-9', 'EU-0100241', 'FT-0602998', 'C 2932', 'Q-100414', 'Q-200824', 'Q-200825', 'SR-01000075750-1', 'Q27268347', '[1,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride', '1,2-dimethoxy-n-methyl-[1,3]benzodioxolo[5,6-c]phenanthridinium chloride', ""1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4\\',5\\':4,5]benzo[1,2-c]phenanthridin-12-ium chloride"", 'chelerythrine', 'Chelerythrine (chloride)', '3895-92-9']"	348.123034	0.5817000000000001	positive	mcebio	pluskal_mce_1D2_A5_id
VWMJHAFYPMOMGF-ZCFIWIBFSA-N	VWMJHAFYPMOMGF	CC(NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1	C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1	1096708-71-2	['1096708-71-2', 'MLN2480', 'Tak-580', 'BIIB-024', 'Tovorafenib', 'MLN 2480', 'MLN-2480', 'BIIB024', 'BIIB 024', 'DAY101', '(r)-2-(1-(6-amino-5-chloropyrimidine-4-carboxamido)ethyl)-n-(5-chloro-4-(trifluoromethyl)pyridin-2-yl)thiazole-5-carboxamide', 'Tovorafenib [USAN]', 'TAK-580 (MLN2480)', 'Tak 580', 'AMG 2112819', 'TAK580', 'DAY-101', 'ZN90E4027M', 'MLN 2480(BIIB-024)', '2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide', '6-AMINO-5-CHLORO-N-[(1R)-1-(5-{[5-CHLORO-4-(TRIFLUOROMETHYL)PYRIDIN-2-YL]CARBAMOYL}-1,3-THIAZOL-2-YL)ETHYL]PYRIMIDINE-4-CARBOXAMIDE', '4-Pyrimidinecarboxamide, 6-amino-5-chloro-N-[(1R)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-', '6-Amino-5-chloro-N-((1R)-1-(5-(((5-chloro-4-(trifluoromethyl)-2-pyridinyl)amino)carbonyl)-2-thiazolyl)ethyl)-4-pyrimidinecarboxamide', '6-Amino-5-chloro-N-[(1R)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-4-pyrimidinecarboxamide', 'UNII-ZN90E4027M', '4-Pyrimidinecarboxamide, 6-amino-5-chloro-N-((1R)-1-(5-(((5-chloro-4-(trifluoromethyl)-2-pyridinyl)amino)carbonyl)-2-thiazolyl)ethyl]-', 'QOP', 'TOVORAFENIB [INN]', 'GTPL9977', 'SCHEMBL4206123', 'CHEMBL3348923', 'DTXSID70149011', 'EX-A940', 'CHEBI:167672', 'VWMJHAFYPMOMGF-ZCFIWIBFSA-N', 'BCP13797', 'MFCD22571730', 'NSC766906', 'NSC800798', 's7121', 'WHO 11985', 'AKOS027323782', 'AMG2112819', 'CCG-269746', 'CS-0751', 'DB15266', 'NSC-766906', 'NSC-800798', 'AMG-2112819', 'NCGC00346458-01', 'NCGC00346458-02', 'example 10Da [US20090036419]', 'HY-15246', 'P13369', 'J-690031', 'Q27295775', '(2Z,3Z)-Bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile - ethanol (1:1)', '6-amino-5-chloro-N-{(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}thiazol-2-yl)ethyl}pyrimidine-4-carboxamide', 'Tovorafenib [WHO-DD]', 'MLN 2480; BIIB-024', '1096708-71-2', 'TAK-580', '1096708-71-2']	505.010234	2.9991400000000006	both	mcebio	pluskal_mce_1D2_A6_id
VYJPVPHNGWEIBT-UHFFFAOYSA-N	VYJPVPHNGWEIBT	Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(Cl)ccc1)n2Cc1ccc(Cl)cc1	Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(Cl)ccc1)n2Cc1ccc(Cl)cc1	HC-070	['HC-070', '1628291-95-1', '8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione', '8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione', 'CHEMBL4546097', 'SCHEMBL16028593', 'GTPL10286', 'BCP29966', 'BDBM50519473', 'AKOS040741830', 'HC070; HC 070', 'MS-28820', 'HY-112302', 'CS-0044770', 'A934562', '1H-Purine-2,6-dione, 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-3,7-dihydro-1-(3-hydroxypropyl)-3-methyl-', '7-(4-Chlorobenzyl)-8-(3-chlorophenoxy)-1-(3-hydroxypropyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione', 'HC-070', 'HC-070', '1628291-95-1']	474.08616	3.818330000000003	positive	mcebio	pluskal_mce_1D2_A6_id
BMIZBCVEHSUUNO-UHFFFAOYSA-N	BMIZBCVEHSUUNO	O=C(O)c1c[nH]c2c(cccc2[N+](=O)[O-])c1=O	O=C(O)c1c[nH]c2c(cccc2[N+](=O)[O-])c1=O	35973-25-2	['35973-25-2', '4-hydroxy-8-nitroquinoline-3-carboxylic acid', 'DNA2 inhibitor C5', '8-nitro-4-oxo-1H-quinoline-3-carboxylic acid', 'NSC15765', '3-Quinolinecarboxylicacid, 4-hydroxy-8-nitro-', 'MLS002638447', 'NSC 15765', 'DNA2-IN-C5', '4-Hydroxy-8-(hydroxy(oxido)amino)-3-quinolinecarboxylic acid', 'NSC628113', 'NSC-628113', 'SMR001547927', '3-Quinolinecarboxylic acid, 4-hydroxy-8-nitro-', '1,4-dihydro-8-nitro-4-oxo-3-quinolinecarboxylic acid', '8-Nitro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'CHEMBL176599', 'cid_225906', 'SCHEMBL4334739', 'BDBM83183', 'DTXSID00189521', 'BMIZBCVEHSUUNO-UHFFFAOYSA-N', 'HMS3089J22', 'EX-A4739', 'MFCD00968678', 'NSC-15765', 'AKOS028113081', 'AKOS040741654', 'SB70808', 'AS-66498', '4-hydroxy-8-nitroquinoline-3-carboxylicacid', 'HY-128729', 'CS-0072562', 'FT-0717923', 'FT-0774563', '4-hydroxy-8-nitro-quinoline-3-carboxylic acid', '4-keto-8-nitro-1H-quinoline-3-carboxylic acid', 'A902303', '8-nitro-4-oxidanylidene-1H-quinoline-3-carboxylic acid', '8-Nitro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', 'F9995-4327', 'JTA', '83475-06-3', 'DA-30221', 'DS-014414', '35973-25-2', 'DNA2 inhibitor C5', '35973-25-2']	234.027671	1.1706499999999995	both	mcebio	pluskal_mce_1D2_A6_id
SPEGERVLTUWZPA-UHFFFAOYSA-N	SPEGERVLTUWZPA	CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1	CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1	1629013-22-4	"['1629013-22-4', 'GSK3368715', 'EPZ019997', 'N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine', 'MFCD32174310', ""N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethyl-ethane-1,2-diamine"", ""N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine"", 'N1-((3-(4,4-Bis(ethoxymethyl)cyclohexyl)-1H-pyrazol-4-yl)methyl)-N1,N2-dimethylethane-1,2-diamine', 'SCHEMBL16121956', 'EX-A4367', 'NSC823806', 'AKOS040733328', 'EPZ-019997', 'NSC-823806', 'GSK-3368715', 'PS-18471', 'SY311406', 'HY-128717', 'CS-0099584', 'F88777', 'EN300-7443094', '{2-[({3-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)(methyl)amino]ethyl}(methyl)amine', 'KZS', 'N1-[[3-[4,4-Bis(ethoxymethyl)cyclohexyl]-4-pyrazolyl]methyl]-N1,N2-dimethylethane-1,2-diamine', '1628925-77-8', 'GSK3368715 (dihydrochloride)', ""N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethyl-ethane-1,2-diamine;dihydrochloride"", 'GSK3368715 2HCL', ""N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride"", 'EPZ019997 dihydrochloride', 'GSK3368715 dihydrochloride', 'EPZ019997 2HCl', 'AT11204', 'HY-128717A', 'MS-27883', 'CS-0100240', 'Z4024521950', 'EPZ019997 (dihydrochloride)', '1629013-22-4', 'GSK3368715 (dihydrochloride)', '1628925-77-8']"	366.299476	2.6684800000000006	positive	mcebio	pluskal_mce_1D2_A6_id
AOQSHPQTNVDAAF-UHFFFAOYSA-N	AOQSHPQTNVDAAF	CCCC[Sn](CCCC)(CCCC)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1	CCCC[Sn](CCCC)(CCCC)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1	KX-01-191	['KX-01-191', '2211903-84-1', 'AKOS040744272', 'HY-128721', 'CS-0099819', '2-(4-Tributylstannylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one', 'KX-01-191', 'KX-01-191', '2211903-84-1']	553.211508	6.502800000000007	positive	mcebio	pluskal_mce_1D2_A6_id
MEOYFIHNRBNEPI-UXIGCNINSA-N	MEOYFIHNRBNEPI	CCCC(CCC)C(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1	CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1	LY2334737	"['LY2334737', '892128-60-8', 'LY-2334737', ""Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-"", 'YLR364XYSA', 'N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide', 'UNII-YLR364XYSA', 'SCHEMBL595762', 'CHEMBL577711', 'JXRHGMJVKRFLOK-UXIGCNINSA-N', 'DTXSID001025742', 'N-(1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)-2-propylpentanamide', 'N-{1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-propylpentanamide', 'AKOS030526967', 'BL98401', 'CS-1815', 'DB12906', 'NCGC00378563-01', 'NCGC00378563-02', 'HY-13672', 'MS-26471', 'LY 2334737', 'NS00072176', 'Q27294578', ""2'-Deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-cytidine"", '1-(2,2-difluoro-2-deoxy-beta-D-ribofuranosyl)-4-(2-propyl-1-oxopentyl)aminopyrimidin-2-one', 'LY 2334737;LY-2334737', 'LY2334737', 'LY2334737', '892128-60-8']"	389.176227	1.8033799999999995	both	mcebio	pluskal_mce_1D2_A6_id
SETFNECMODOHTO-UHFFFAOYSA-N	SETFNECMODOHTO	NS(=O)(=O)c1ccc(S(=O)(=O)Nc2c3[nH]cc(Cl)c3ccc2)cc1	NS(=O)(=O)c1ccc(S(=O)(=O)Nc2c3[nH]cc(Cl)c3ccc2)cc1	Indisulam	['Indisulam', '165668-41-7', 'E7070', 'N-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide', 'E-7070', 'N-(3-Chloro-1H-indol-7-yl)-1,4-benzenedisulfonamide', 'N1-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide', 'E 7070', 'CHEMBL77517', '4-N-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide', 'WJ98J3NM90', '1,4-Benzenedisulfonamide, N1-(3-chloro-1H-indol-7-yl)-', 'N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide', 'indisulam (e7070)', 'indisulamum', 'UNII-WJ98J3NM90', 'C14H12ClN3O4S2', 'Indisulam (IND)', 'EF6', '1,4-Benzenedisulfonamide, N-(3-chloro-1H-indol-7-yl)-', 'ER-35744', 'INDISULAM [INN]', 'INDISULAM [MI]', 'Indisulam (USAN/INN)', 'INDISULAM [USAN]', 'INDISULAM [WHO-DD]', 'SCHEMBL91389', 'Indisulam [USAN:INN:BAN]', 'N-(3-chloro-7-indolyl)-1,4-benzenedisulphonamide', 'GTPL7046', 'N-(3-Chloro-1H-indol-7-yl)benzene-1,4disulfonamide', 'Indisulam, >=98% (HPLC)', 'N1-(3-Chloro-1H-indol-7-yl)-1,4-benzenedisulfonamide', 'BDBM10890', 'DTXSID50168008', 'CHEBI:145431', 'BCP06110', 's9742', 'AKOS022181456', 'DB06370', 'SB16544', 'AC-36646', 'AS-69532', 'HY-13650', 'CS-0007710', 'FT-0740093', 'NS00068354', 'C73201', 'D04522', 'EN300-7378250', 'A904802', 'Q27078056', '1-N-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide', 'Z2724205552', 'N(1)-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide', 'n-(3-chloro-1h-indol-7-yl)-4-sulfamoylbenzenesulfonamide', '1,4-BENZENEDISULFONAMIDE, N-(3-CHLORO-1H-INDOL-7-YL)', 'DB-064580', 'Indisulam', 'Indisulam', '165668-41-7']	384.995776	1.2444500000000007	negative	mcebio	pluskal_mce_1D2_A6_id
YTFHCXIPDIHOIA-DHZHZOJOSA-N	YTFHCXIPDIHOIA	CC1(C)CCC(C)(C)c2c1cc(C=Cc1ccc(C(=O)O)cc1)c(Cn1cccn1)c2	CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2	Palovarotene	['Palovarotene', '410528-02-8', 'Sohonos', 'RG-667', 'RO-3300074', 'CLM-001', 'IPN60120', 'R-667', 'R 667', 'IPN-60120', 'UNII-28K6I5M16G', 'Ro 3300074', 'RO3300074', '28K6I5M16G', '4-((1E)-2-(5,5,8,8-Tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl)benzoic acid', '4-[(E)-2-[5,5,8,8-tetramethyl-3-(pyrazol-1-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid', '(E)-4-(2-(3-((1H-pyrazol-1-yl)methyl)-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoic acid', 'Benzoic acid, 4-((1E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-2-naphthalenyl)ethenyl)-', 'Palovarotene [USAN]', 'Palovarotene [USAN:INN]', 'palovaroteno', 'palovarotenum', '4-{(1E)-2-[5,5,8,8-Tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl}benzoic acid', 'Benzoic acid, 4-[(1E)-2-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-2-naphthalenyl]ethenyl]-', 'Palovarotene(R 667)', 'Palovarotene(R 667)?', 'Palovarotene (USAN/INN)', 'PALOVAROTENE [INN]', 'PALOVAROTENE [JAN]', 'PALOVAROTENE [WHO-DD]', 'GTPL8276', 'SCHEMBL4658931', 'Clementia (proposed trade name)', 'CHEMBL2105648', 'CHEBI:188559', 'YTFHCXIPDIHOIA-DHZHZOJOSA-N', 'DTXSID301025696', 'BCP16664', 'EX-A3101', 'WHO 9025', 'ZB1580', 'AKOS030526809', 'CS-2031', 'DB12320', 'AC-36331', 'HY-14799', 'MS-27181', 'R667', 'R 667;Ro 3300074', 'NS00072274', 'D09365', 'A914214', 'Q15708269', '4-((1E)-2-(5,5,8,8-Tetramethyl-3-((1H-pyrazol-1-yl)methyl)-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl)benzoic acid', '4-[(E)-2-(5,5,8,8-tetramethyl-3-pyrazol-1-ylmethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)vinyl]benzoic acid', 'R 667; Ro 3300074', 'Palovarotene', 'Palovarotene', '410528-02-8']	414.230728	5.820740000000005	positive	mcebio	pluskal_mce_1D2_A6_id
BCSHRERPHLTPEE-NRFANRHFSA-N	BCSHRERPHLTPEE	CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl	CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl	CEP-37440	['CEP-37440', '1391712-60-9', 'Alk-fak inhibitor CEP-37440', 'UNII-O3MNS8782H', 'O3MNS8782H', 'CHEMBL3951811', 'CEP37440', '(S)-2-((5-Chloro-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide', 'Benzamide, 2-((5-chloro-2-(((6S)-6,7,8,9-tetrahydro-6-(4-(2-hydroxyethyl)-1-piperazinyl)-1-methoxy-5H-benzocyclohepten-2-yl)amino)-4-pyrimidinyl)amino)-N-methyl-', '2-[[5-chloro-2-[[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide', '2-[(5-chloro-2-{[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide', 'GTPL9698', 'SCHEMBL15269443', 'DTXSID301025939', '1609103-92-5', 'EX-A1543', 'BDBM50193811', 'MFCD28009441', 'NSC781148', 'NSC800983', 'AKOS027337463', 'DB13060', 'NSC-781148', 'NSC-800983', 'compound 27b [PMID: 27527804]', '2-(5-Chloro-2-{(S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylaminopyrimidin-4-ylamino)-N-methylbenzamide', 'AC-36010', 'HY-15841', 'NS00073434', 'F13321', 'A886125', 'Q27285285', '2-((5-Chloro-2-(((6S)-6,7,8,9-tetrahydro-6-(4-(2-hydroxyethyl)-1-piperazinyl)-1-methoxy-5H-benzocyclohepten-2-yl)amino)-4-pyrimidinyl)amino)-N-methyl-benzamide', '2-[[5-Chloro-2-[[(6S)-6,7,8,9-tetrahydro-6-[4-(2-hydroxyethyl)-1-piperazinyl]-1-methoxy-5H-benzocyclohepten-2-yl]amino]-4-pyrimidinyl]amino]-N-methylbenzamide', 'CEP-37440', 'CEP-37440', '1391712-60-9']	579.272466	1.693720000000001	both	mcebio	pluskal_mce_1D2_A6_id
KSERXGMCDHOLSS-LJQANCHMSA-N	KSERXGMCDHOLSS	CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)NC(CO)c3cc(Cl)ccc3)c2)c1	CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1	Ulixertinib	['Ulixertinib', '869886-67-9', 'VRT752271', 'BVD-523', 'Ulixertinib [INN]', 'Ulixertinib (BVD-523)', 'UNII-16ZDH50O1U', '16ZDH50O1U', 'BVD-ERK', 'CHEMBL3590106', 'Ulixertinib (INN)', '869886-67-9 (free base)', '(S)-4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide', '1H-Pyrrole-2-carboxamide, 4-(5-chloro-2-((1-methylethyl)amino)-4-pyridinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-', 'N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-2-carboxamide', 'Ulixertinib (BVD-523, VRT752271)', 'VRT752271 HCl', 'VRT-752271', '(S)-4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide.', '4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide', 'BVD523 HCl', 'BVD-523 HCl', 'ULIXERTINIB [WHO-DD]', 'GTPL9210', 'SCHEMBL14211742', 'DTXSID601025683', '4-{5-chloro-2-[(propan-2-yl)amino]pyridin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide', 'BCP04232', 'EX-A1332', 'BDBM50094465', 'NSC797771', 'NSC800959', 's7854', 'AKOS025396467', 'CCG-269049', 'DB13930', 'NSC-797771', 'NSC-800959', 'NCGC00378692-02', 'NCGC00378692-05', 'NCGC00378692-07', 'AC-33165', 'AS-56114', 'HY-15816', 'BCP0726000085', 'NS00072098', 'D11038', 'J-690368', 'Q27089081', 'Z2756516977', '3,5-Dichloro-2-hydroxy-N-(4-methoxy-3-biphenylyl)benzenesulfonamide', '4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-N-((S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide', '4-[5-Chloro-2-(isopropylamino)-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide', 'BVD-523; VRT752271', 'Ulixertinib', 'Ulixertinib', '869886-67-9']	432.111981	3.797150000000002	both	mcebio	pluskal_mce_1D2_A6_id
PPANZCQXFYBGHN-UHFFFAOYSA-N	PPANZCQXFYBGHN	CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1	CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1	PF-4840154	['PF-4840154', '1332708-14-1', 'PF4840154', 'N-benzyl-4-(2-methylpropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide', 'N-benzyl-4-(isobutylamino)-2-(4-((tetrahydro-2H-pyran-3-yl)methyl)piperazin-1-yl)pyrimidine-5-carboxamide', 'CHEMBL1818218', 'PF 4840154', '5-PyriMidinecarboxaMide, 4-[(2-Methylpropyl)aMino]-N-(phenylMethyl)-2-[4-[(tetrahydro-2H-pyran-3-yl)Methyl]-1-piperazinyl]-', '5-Pyrimidinecarboxamide, 4-((2-methylpropyl)amino)-N-(phenylmethyl)-2-(4-((tetrahydro-2H-pyran-3-yl)methyl)-1-piperazinyl)-', 'BR82CU5AC9', 'GTPL6309', 'SCHEMBL17185544', 'DTXSID001029756', 'BCP16672', 'EX-A2412', 'BDBM50350947', 'AKOS028113381', 'CS-5066', '4-[(2-methylpropyl)amino]-N-(phenylmethyl)-2-[4-[(tetrahydro-2H-pyran-3-yl)methyl]-1-piperazinyl]-5-', 'AC-36062', 'HY-18779', 'MS-28609', 'F18483', 'Q7119050', '4-((2-Methylpropyl)amino)-N-(phenylmethyl)-2-(4-((tetrahydro-2H-pyran-3-yl)methyl)-1-piperazinyl)-5-pyrimidinecarboxamide', 'N-benzyl-4-(2-methylpropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl] pyrimidine-5-carboxamide', 'N-Benzyl-4-(isobutylamino)-2-[4-(tetrahydropyran-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide', 'PF-4840154', 'PF-4840154', '1332708-14-1']	466.305624	2.1524600000000005	positive	mcebio	pluskal_mce_1D2_A7_id
HQKQRXZEXPXXIG-DTWJZALFSA-N	HQKQRXZEXPXXIG	CC(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C	CC(=O)O[C@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C	Cedryl acetate	['Cedryl acetate', '77-54-3', 'Cedrol acetate', 'Cedrol, acetate', 'Cedranyl acetate', '0WS0WJ9WNV', '61789-42-2', '[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate', '1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, 6-acetate, (3R,3aS,6R,7R,8aS)-', '(3R,3aS,6R,7R,8aS)-3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-yl acetate', 'Acetic acid, cedrol ester', '8.beta.H-Cedran-8-ol, acetate', '1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate', 'UNII-0WS0WJ9WNV', '8beta-H-Cedran-8-ol acetate', 'DTXSID4047204', 'SCHEMBL17409526', 'CHEBI:172505', '1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, (3R,3aS,6R,7R,8aS)-', 'EINECS 201-036-1', 's4793', '8-beta-H-CEDRAN-8-OL, ACETATE', 'AKOS025310874', 'CCG-267092', 'CS-W010133', 'HY-W009417', 'AS-35264', 'AI3-24206', 'NS00012087', 'Q27231200', '(+)-Cedryl acetate, technical, >=90% (sum of enantiomers, GC)', '(3R-(3alpha,3Abeta,6alpha,7beta,8aalpha))-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl acetate', 'Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-yl acetate, (3R-(3alpha,3abeta,6alpha,7beta,8aalpha))-', 'MFCD00077764', '(+)-Cedryl acetate technical, >=90% (sum of enantiomers, GC)', 'Cedryl acetate', 'Cedryl acetate', '77-54-3']	264.20893	4.180600000000004	missing	mcebio	pluskal_mce_1D2_A7_id
JLSKPBDKNIXMBS-VIFPVBQESA-N	JLSKPBDKNIXMBS	NC(=O)C(N)Cc1c[nH]c2ccccc12	NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	L-Tryptophanamide	['L-Tryptophanamide', 'Tryptophanamide', '20696-57-5', '(S)-2-Amino-3-(1H-indol-3-yl)propanamide', '(S)-alpha-Amino-1H-indole-3-propionamide', 'S-Tryptophanamide', 'Tryptophanamide, L-', 'L-tryptophan amide', '(2S)-2-amino-3-(1H-indol-3-yl)propanamide', 'CHEBI:16533', 'Trp-NH2', '0K2B9SB26H', 'CHEMBL227123', 'tryptophan amide', '1H-Indole-3-propanamide, .alpha.-amino-, (.alpha.S)-', 'LTN', 'UNII-0K2B9SB26H', 'trytophan amide', 'tryptophan imine', 'EINECS 243-977-0', 'H-Trp-NH2', '1H-Indole-3-propanamide, .alpha.-amino-, (S)-', 'SCHEMBL358778', 'DTXSID801316507', 'BDBM50518653', 'AKOS010390584', 'DB04537', 'NS00068198', '(2S)-2-amino-3-(1H-indol-3-yl)propionamide', '(2S)-2-azanyl-3-(1H-indol-3-yl)propanamide', '1H-Indole-3-propanamide, alpha-amino-, (S)-', 'C00977', 'A879492', 'Q27095301', '5022-65-1', 'H-Trp-NH2.HCl', 'L-Tryptophanamide hydrochloride', '(S)-2-Amino-3-(1H-indol-3-yl)propanamide hydrochloride', 'H-TRP-NH2 HCL', '(2S)-2-amino-3-(1H-indol-3-yl)propanamide hydrochloride', '(2S)-2-amino-3-(1H-indol-3-yl)propanamide;hydrochloride', 'H-Trp-NH HCl', 'EINECS 225-708-9', '(L)-tryptophanamide hydrochloride', 'L-Tryptophane Amide Hydrochloride', 'l-tryptophanamide hcl', 'H-L-Trp-NH2 HCl', 'SCHEMBL901447', 'L-Tryptophan amide hydrochloride', 'CHEMBL1222006', '(S)-alpha-Amino-1H-indole-3-propionamide monohydrochloride', 'DTXSID501036172', 'MFCD00054315', 's6155', 'AKOS015849223', 'AKOS016010515', 'CS-W009482', 'HY-W008766', 'AS-19236', 'BP-12567', 'T2312', 'A828017', 'Z1486546140', '(2S)-2-azanyl-3-(1H-indol-3-yl)propanamide hydrochloride', '1H-Indole-3-propanamide, a-amino-, monohydrochloride, (aS)-', 'L-Tryptophanamide', 'H-Trp-NH2.HCl', '5022-65-1']	203.105862	0.0398700000000005	positive	mcebio	pluskal_mce_1D2_A7_id
KLQXMRBGMLHBBQ-DQTDZZOCSA-N	KLQXMRBGMLHBBQ	COc1c(O)cc(CCOC2OC(COC3OCC(O)C(O)C3O)C(OC(=O)C=Cc3cc(OC)c(O)cc3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1	COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1	Angoroside C	['Angoroside C', '115909-22-3', '8G0I99W72T', '[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-->6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->3)]-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]', 'UNII-8G0I99W72T', 'GINSENGMAX', 'ANGOROSIDE C [INCI]', 'MEGxp0_000467', 'ACon1_000575', 'HY-N0062', 's9407', 'AKOS037514548', 'CCG-270469', 'NCGC00168947-01', 'AC-33990', 'AS-75316', 'CS-0007110', 'BRD-K07160755-001-01-5', 'Q27270356', '(2R,3R,4R,5R,6R)-5-HYDROXY-6-[2-(3-HYDROXY-4-METHOXYPHENYL)ETHOXY]-4-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}-2-({[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}METHYL)OXAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE', 'BETA.-D-GLUCOPYRANOSIDE, 2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL O-.ALPHA.-L-ARABINOPYRANOSYL-(1-6)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-3))-, 4-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE)', 'Angoroside C', 'Angoroside C', '115909-22-3']	784.278979	-3.905659999999985	negative	mcebio	pluskal_mce_1D2_A7_id
SBNFWQZLDJGRLK-UHFFFAOYSA-N	SBNFWQZLDJGRLK	CC(C)=CC1C(C(=O)OCc2cc(Oc3ccccc3)ccc2)C1(C)C	CC(C)=CC1C(C(=O)OCc2cc(Oc3ccccc3)ccc2)C1(C)C	phenothrin	['phenothrin', '26002-80-2', 'Sumithrin', 'Phenoxythrin', 'Phenothrine', 'Pibutin', 'Sumitrin', 'Duet', 'Anchimanaito 20S', 'Solo (insecticide)', 'Multicide 2154', 'Fenotrina', 'S 2539 (pesticide)', '188023-86-1', '3-Phenoxybenzyl chrysanthemate', 'Hegor antipoux', 'D-phenotrhin', 'OMS 1809', 'OMS 1810', 'PT 515', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-,(3-phenoxyphenyl)methyl ester', 'NSC-758668', 'S-2539F', '(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-phenoxyphenyl)methyl ester', 'DTXSID7032688', 'Wellcide', 'CHEBI:34916', 'm-Phenoxybenzyl 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate', 'Phenothrin (INN)', '2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid m-phenoxybenzyl ester', '3-Phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', '2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester', 'Phenothrin 10 microg/mL in Isooctane', 'NCGC00094561-01', 'PHENOTHRIN [INN]', '707484X33X', 'Benzyl alcohol, m-phenoxy-, 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, m-phenoxybenzyl ester', 'Fenotrina [Spanish]', 'Phenothrine [French]', 'Phenothrinum [Latin]', 'DTXCID00196513', 'Caswell No. 652B', 'Phenothrinum', 'Phenothrin [INN:BAN]', 'Phenothrine [ISO-French]', 'Phenothrin [ISO]', 'CAS-26002-80-2', 'CCRIS 2502', 'HSDB 3922', 'Phenothrin [BSI:ISO]', 'EINECS 247-404-5', 'S-2539', 'ENT 27 972', 'EPA Pesticide Chemical Code 069005', 'Phonothrin', 'delta-(cis-trans)-Phenothrin', 'AI3-29062', '3-Phenoxybenzyl (+-)-cis-trans-chrysanthemate', '3-Phenoxybenzyl (1RS)-cis,trans-chrysanthemate', 'UNII-707484X33X', '3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate', 'Hegor antipoux (TN)', 'Spectrum_001981', 'Phenothrin (>90%)', 'PHENOTHRIN [MI]', 'SpecPlus_000796', 'PHENOTHRIN [JAN]', '3-Phenoxybenzyl 2-dimethyl-3-(methylpropenyl)cyclopropanecarboxylate', 'Spectrum3_001204', 'Spectrum4_000583', 'Spectrum5_000644', 'PHENOTHRIN [HSDB]', 'PHENOTHRIN [MART.]', '(3-Phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate', '3-Phenoxybenzyl (1RS)-cis,trans-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', '3-Phenoxybenzyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', 'PHENOTHRIN [WHO-DD]', 'SCHEMBL74649', 'BSPBio_002588', 'KBioGR_001046', 'KBioSS_002547', 'MLS004712075', 'DivK1c_006892', 'SPECTRUM1504098', 'delta -(cis-trans)-Phenothrin', 'CHEMBL1322884', 'SCHEMBL24119149', 'KBio1_001836', 'KBio2_002538', 'KBio2_005106', 'KBio2_007674', 'KBio3_002088', 'm-Phenoxybenzyl (1R-cis)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', 'HMS1922B17', 'Pharmakon1600-01504098', 'BBA00280', 'HY-B1072', 'Tox21_111297', 'Tox21_301570', 'CCG-38960', 'NSC758668', 'AKOS015914551', 'Tox21_111297_1', 'CS-4628', 'DB13717', 'NSC 758668', 'm-Phenoxybenzyl (+-)-cis,trans-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate', 'NCGC00094561-02', 'NCGC00094561-03', 'NCGC00094561-04', 'NCGC00094561-06', 'NCGC00255299-01', 'AS-76801', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 3-(phenoxyphenyl)methyl ester', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 3-(phenoxyphenyl)methyl ester, cis,trans-(+/-)-', 'SMR001563205', '3-Phenoxybenzyl-d-cis.trans-chrysanthemate', 'SBI-0051922.P002', 'FT-0630520', 'FT-0630521', 'NS00099457', 'SW220054-1', 'Phenothrin, PESTANAL(R), analytical standard', 'D08357', 'S 2539', 'AB00052445_02', 'AB00052445_03', 'A818137', 'Q999813', 'SR-01000872757', 'J-016219', 'SR-01000872757-1', 'BRD-A22106989-001-01-9', 'BRD-A22106989-001-02-7', '(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', '2,2-Dimethyl-3-(2-methylpropenyl-1)cyclopropancarbonic acid, 3-phenoxybenzyl ester', '3-Phenoxybenzyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate #', '3-PHENOXYBENZYL 2,2-DIMETHYL-3-(2-METHYLPROPENYL)CYCLOPROPANECARBOXYLATE', '3-phenoxyphenylmethyl 2,2-dimethyl- 3-(2-methyl-1-propenyl)cyclopropanecarboxylate', 'Cyclopropanecarboxylic acid,2,2-dimethyl-3-(2-methylpropen-1-yl), 3-phenoxybenzyl ester', '2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxy-phenyl)methyl ester', 'M-PHENOXYBENZYL (+/-)-CIS,TRANS-2,2-DIMETHYL-3-(2-METHYLPROPENYL)CYCLOPROPANECARBOXYLATE', '(R)-Phenothrin', 'DB-046812', 'DB-046822', 'phenothrin', 'Phenothrin', '26002-80-2']	350.188195	4.780970000000004	missing	mcebio	pluskal_mce_1D2_A7_id
WLLOFQROROXOMO-GOSISDBHSA-N	WLLOFQROROXOMO	OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1	OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1	PF-04995274	['PF-04995274', '1331782-27-4', 'PF 04995274', 'XI179PG9LV', '4-[[4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol', '(R)-4-((4-(((4-(Tetrahydrofuran-3-yloxy)-1,2-benzisoxazol-3-yl)oxy)methyl)piperidin-1-yl)methyl)tetrahydro-2H-pyran-4-ol', 'CHEMBL2152922', 'UNII-XI179PG9LV', '(R)-4-((4-(((4-((Tetrahydrofuran-3-yl)oxy)benzo[d]isoxazol-3-yl)oxy)methyl)piperidin-1-yl)methyl)tetrahydro-2H-pyran-4-ol', 'PF04995274', 'compound 2d [PMID: 22974325]', 'SCHEMBL619629', 'GTPL9059', 'WLLOFQROROXOMO-GOSISDBHSA-N', 'EX-A4112', 'BDBM50398598', 'AKOS040742393', 'AT25183', 'DB12675', 'NCGC00386746-01', 'AC-30621', 'HY-18137', 'MS-27716', 'CS-0007316', 'NS00073067', 'S0496', 'PF-04995274?', 'PF-04995274, >=98% (HPLC)', 'Q27088320', '(R)-4((4-((4-(Tetrahydrofuran-3-yloxy)benzo[d]isoxazol-3-yloxy)methyl)piperidin-1-yl)methyl)tetrahydro-2H-pyran-4-ol', 'PF-04995274', 'PF-04995274', '1331782-27-4']	432.226037	1.2745600000000004	positive	mcebio	pluskal_mce_1D2_A7_id
RMBDLOATEPYBSI-NUGSKGIGSA-N	RMBDLOATEPYBSI	O=C(CNc1cc2ccccc2cc1)NN=Cc1cc(Br)c(O)c(Br)c1O	O=C(CNc1cc2ccccc2cc1)N/N=C/c1cc(Br)c(O)c(Br)c1O	GlyH-101	"['GlyH-101', '328541-79-3', 'CFTR Inhibitor II, GlyH-101', 'GlyH 101', 'CHEMBL1221576', 'N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide', ""N'-(3,5-dibromo-2,4-dihydroxybenzylidene)-2-(naphthalen-2-ylamino)acetohydrazide"", 'SCHEMBL12648530', 'CHEBI:191117', 'N-2-Naphthalenyl-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylene]glycine hydrazide', 'EX-A2041', 'BDBM50324733', 'AKOS025148694', 'AKOS026750493', 'AKOS032947331', 'CCG-269637', '(Naphthalen-2-ylamino)-acetic acid (3,5-dibromo-2,4-dihydroxy-benzylidene)-hydrazide', 'AC-32676', 'AS-74016', 'HY-18336', 'S8094', 'A899605', 'J-018908', 'CFTR Inhibitor II, GlyH-101 - CAS 328541-79-3', 'Glycine, n-2-naphthalenyl-, 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylene]hydrazide', ""N''-(3,5-dibromo-2,4-dihydroxybenzylidene)-2-(naphthalen-2-ylamino)acetohydrazide"", ""N'-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-[(naphthalen-2-yl)amino]acetohydrazide"", ""N'-{[(1E)-3,5-dibromo-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}-2-[(naphthalen-2-yl)amino]acetohydrazide"", 'EC-000.1907', 'N-2-Naphthalenyl-glycine 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylene]hydrazide', '(Naphthalen-2-ylamino)-acetic acid (3,5-dibromo-2,4,-dihydroxy-benzylidene)-hydrazide', '(Naphthalen-2-ylamino)acetic acid (3,5-dibromo-2,4,-dihydroxybenzylidene)hydrazide', 'GlyH-101', 'GlyH-101', '328541-79-3']"	490.948016	2.549640000000001	positive	mcebio	pluskal_mce_1D2_A7_id
LZCDAPDGXCYOEH-UHFFFAOYSA-N	LZCDAPDGXCYOEH	COc1c(C23CC4CC(CC(C4)C2)C3)cc(-c2cc3c(cc2)cc(C(=O)O)cc3)cc1	COc1c(C23CC4CC(CC(C4)C2)C3)cc(-c2cc3c(cc2)cc(C(=O)O)cc3)cc1	ADAPALENE	['ADAPALENE', '106685-40-9', 'Differin', 'Adapalenum', 'Adapaleno', '6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid', 'Differine', 'Adapalenum [INN-Latin]', 'Adapaleno [INN-Spanish]', 'CD 271', 'CD-271', 'Adapalen', 'Differin Gel', '6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid', 'Differin Gel 0.1%', '6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid', '6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthoic acid', 'UNII-1L4806J2QF', 'DTXSID5046481', 'CHEBI:31174', '6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid', '1L4806J2QF', 'MFCD03106112', '6-(3-adamantan-1-yl-4-methoxyphenyl)naphthalene-2-carboxylic acid', 'CHEMBL1265', '6-(4-Methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylic acid', 'Adaferin', 'DTXCID3026481', 'EPIDUO COMPONENT ADAPALENE', '6-[3-(adamantan-1-yl)-4-methoxyphenyl]naphthalene-2-carboxylic acid', 'ADAPALENE COMPONENT OF EPIDUO', '2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo(3.3.1.1(sup 3,7))dec-1-ylphenyl)-', 'NCGC00164617-01', 'Adapalenum (INN-Latin)', 'Adapaleno (INN-Spanish)', 'ADAPALENE (MART.)', 'ADAPALENE [MART.]', 'ADAPALENE (USP-RS)', 'ADAPALENE [USP-RS]', 'C28H28O3', 'ADAPALENE (EP MONOGRAPH)', 'ADAPALENE [EP MONOGRAPH]', 'ADAPALENE (USP MONOGRAPH)', 'ADAPALENE [USP MONOGRAPH]', '6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid', 'CD271', 'Differin (TN)', '2-NAPHTHALENECARBOXYLIC ACID, 6-(4-METHOXY-3-TRICYCLO(3.3.1.(SUP 13,7))DEC-1-YLPHENYL)-', 'CAS-106685-40-9', 'Effaclar', 'Adapalene [USAN:INN:BAN]', '6-(4-Methoxy-3-tricyclo(3.3.1.13,7)dec-1-ylphenyl)-2-naphthalenecarboxylic Acid', 'Adapalene- Bio-X', 'Curist Acne Relief', 'Adapalene; 6-(4-Methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)naphthalene-2-carboxylic acid', 'KS-1196', 'Proactiv MD Adapalene', 'ADAPALENE [INN]', 'ADAPALENE [JAN]', 'ADAPALENE [MI]', 'ADAPALENE [USAN]', 'ADAPALENE [VANDF]', 'Adapalene Topical Solution', 'ADAPALENE [WHO-DD]', 'SCHEMBL2747', 'Adapalene (JAN/USP/INN)', 'Adapalene Gel USP, 0.3%', 'MLS000759463', 'MLS006010036', 'BIDD:GT0264', 'IDP-126 Component Adapalene', 'GTPL5429', 'ADAPALENE [ORANGE BOOK]', 'Adapalene, >=98% (HPLC)', 'CHEMBL4303650', 'SCHEMBL26688757', 'D10AD03', 'CABTREO COMPONENT ADAPALENE', 'HMS3264F15', 'HMS3654F11', 'HMS3715H16', 'BCP02081', 'HY-B0091', 'Proactiv MD AdapaleneAcne Treatment', 'Tox21_112236', 'BDBM50048280', 's1276', 'AKOS005145841', 'AKOS015895391', 'Tox21_112236_1', 'AB13763', 'AC-1974', 'BCP9000231', 'CCG-213060', 'CCG-221237', 'CS-1789', 'DB00210', 'NCGC00164617-02', 'NCGC00164617-04', 'NCGC00164617-05', 'BA164138', 'PD119179', 'SMR000466349', 'SMR002529673', 'SY009767', 'A2549', 'FT-0631040', 'NS00010470', 'SW219282-1', 'D01112', 'AB01274764-01', 'AB01274764-02', 'AB01274764_03', 'AB01274764_04', 'A801483', 'EN300-19997240', 'Q352348', 'SR-01000942194', 'SR-01000942194-2', '6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthoicacid', 'BRD-K33127281-001-01-5', 'F2173-0588', '6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoicacid', 'Adapalene 100 microg/mL in Acetonitrile:Dimethylsulfoxide', 'Adapalene, European Pharmacopoeia (EP) Reference Standard', 'Adapalene, United States Pharmacopeia (USP) Reference Standard', '6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthalene-carboxylic acid', '6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthalenecarboxylic acid', 'Adapalene, Pharmaceutical Secondary Standard; Certified Reference Material', '6-(4-Methoxy-3-(tricyclo(3.3.1.13,7)dec-1-yl)phenyl)naphthalene-2-carboxylic acid', '6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid;Adapalene', 'Adapalene for peak identification, European Pharmacopoeia (EP) Reference Standard', 'STL453114', '6-[4-methoxy-3-(tricyclo[3.3.1.1~3,7~]dec-1-yl)phenyl]naphthalene-2-carboxylic acid', '6-[4-methoxy-3-(tricyclo[3.3.1.13,7]dec-1-yl)phenyl]naphthalene-2-carboxylic acid', 'ADAPALENE', 'Adapalene', '106685-40-9']	412.203845	5.301130000000005	missing	mcebio	pluskal_mce_1D2_A7_id
JBMKAUGHUNFTOL-UHFFFAOYSA-N	JBMKAUGHUNFTOL	NS(=O)(=O)c1c(Cl)cc2NC=NS(=O)(=O)c2c1	NS(=O)(=O)c1c(Cl)cc2NC=NS(=O)(=O)c2c1	chlorothiazide	['chlorothiazide', '58-94-6', 'Diuril', 'Chlorthiazide', 'Chlorothiazid', 'Chlotride', 'Chlorosal', 'Chlortiazid', 'Chlorurit', 'Clotride', 'Diuresal', 'Diurilix', 'Saluretil', 'Thiazide', 'Warduzide', 'Alurene', 'Diurite', 'Diutrid', 'Flumen', 'Minzil', 'Salisan', 'Salunil', 'Saluric', 'Urinex', 'Yadalan', 'Neo-Dema', 'Chlorothiazidum', 'Sk-chlorothiazide', 'Clorotiazida', 'Chloriazid', 'Chlrosal', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide', '6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-Chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide', 'component of Aldoclor', 'NSC 25693', 'NSC-25693', 'CHEBI:3640', 'DTXSID0022800', 'NSC25693', 'MFCD00058576', 'Diuril (TN)', '77W477J15H', 'MLS000028398', 'DTXCID802800', 'Chlorthiazid', 'Chlorthiazidum', '6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', 'CAS-58-94-6', 'NCGC00015242-04', 'Clorotiazide', 'SMR000058429', 'Clorotiazide [DCIT]', 'Diuril Boluses', '6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', 'Diuril Boluses, Veterinary', 'CHLOROTHIAZIDE (MART.)', 'CHLOROTHIAZIDE [MART.]', 'Clorotiazida [INN-Spanish]', 'Chlorothiazidum [INN-Latin]', 'CHLOROTHIAZIDE (EP IMPURITY)', 'CHLOROTHIAZIDE [EP IMPURITY]', 'CHLOROTHIAZIDE (USP IMPURITY)', 'CHLOROTHIAZIDE [USP IMPURITY]', 'CHLOROTHIAZIDE (USP MONOGRAPH)', 'CHLOROTHIAZIDE [USP MONOGRAPH]', 'CCRIS 5999', 'HSDB 3030', 'SR-01000075604', 'HYDROCHLOROTHIAZIDE IMPURITY A (EP IMPURITY)', 'HYDROCHLOROTHIAZIDE IMPURITY A [EP IMPURITY]', 'EINECS 200-404-9', '6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide', 'Chlorothiazide (JAN/USP/INN)', 'Chlorothiazide [USP:INN:BAN]', 'UNII-77W477J15H', '6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo(1,2,4)thiadiazine-7-sulfonic acid amide', '6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide', 'Prestwick_56', 'EXURIL', 'YADULAN', 'Diupres (Salt/Mix)', 'Aldoclor (Salt/Mix)', 'RO-CHLOROZIDE', 'Spectrum_000134', 'Prestwick0_000251', 'Prestwick1_000251', 'Prestwick2_000251', 'Prestwick3_000251', 'Spectrum2_000154', 'Spectrum3_000342', 'Spectrum4_000280', 'Spectrum5_001446', 'Lopac-C-4911', 'CHEMBL842', 'C 4911', 'CHLOROTHIAZIDE [MI]', 'cid_2720', 'CHLOROTHIAZIDE [INN]', 'CHLOROTHIAZIDE [JAN]', 'Lopac0_000254', 'SCHEMBL22329', 'BSPBio_000062', 'BSPBio_002003', 'CHLOROTHIAZIDE [HSDB]', 'KBioGR_000780', 'KBioSS_000594', 'BIDD:GT0635', 'CHLOROTHIAZIDE [VANDF]', 'DivK1c_000675', 'SPECTRUM1500180', 'SPBio_000288', 'SPBio_002281', 'BPBio1_000070', 'GTPL4835', 'CHLOROTHIAZIDE [WHO-DD]', 'CHEMBL3392493', 'BDBM39351', 'Chlorothiazide, thiazide diuretic', 'HMS502B17', 'KBio1_000675', 'KBio2_000594', 'KBio2_003162', 'KBio2_005730', 'KBio3_001223', 'C03AA04', 'NINDS_000675', 'HMS1568D04', 'HMS1920K15', 'HMS2091C18', 'HMS2095D04', 'HMS2232N22', 'HMS3259K15', 'HMS3260D10', 'HMS3370A15', 'HMS3655M13', 'HMS3712D04', 'Pharmakon1600-01500180', 'CHLOROTHIAZIDE [GREEN BOOK]', 'BCP24474', 'HY-B0224', 'CHLOROTHIAZIDE [ORANGE BOOK]', 'Tox21_110107', 'Tox21_200972', 'Tox21_500254', 'WLN: T66 BSWM ENJ HG ISZW', '6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', '6-chloro-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', 'CCG-38953', 'NSC756682', 's1641', 'AKOS015896601', 'AKOS024319450', 'Tox21_110107_1', 'DB00880', 'LP00254', 'NC00500', 'NSC-756682', 'SDCCGSBI-0050242.P005', 'IDI1_000675', 'NCGC00015242-01', 'NCGC00015242-02', 'NCGC00015242-03', 'NCGC00015242-05', 'NCGC00015242-06', 'NCGC00015242-07', 'NCGC00015242-08', 'NCGC00015242-09', 'NCGC00015242-10', 'NCGC00015242-12', 'NCGC00015242-13', 'NCGC00015242-19', 'NCGC00091042-01', 'NCGC00091042-02', 'NCGC00091042-03', 'NCGC00091042-04', 'NCGC00091042-05', 'NCGC00258525-01', 'NCGC00260939-01', 'AC-18732', 'AS-11760', 'SBI-0050242.P004', 'C2259', 'EU-0100254', 'FT-0664953', 'Hydrochlorothiazide impurity, chlorothiazide-', 'NS00000586', 'SW219268-1', 'Chlorothiazide 100 microg/mL in Acetonitrile', 'C07461', 'D00519', 'D89501', 'AB00051940-04', 'AB00051940_05', 'AB00051940_06', 'Q2603363', 'SR-01000075604-1', 'SR-01000075604-3', 'SR-01000075604-5', 'W-105353', 'BRD-K88682005-001-05-9', 'BRD-K88682005-001-07-5', 'Z1501480416', '6-Chloro-7-sulfamoyl-2H-1,4-benzothiadiazine 1,1-dioxide', '6-Chloro-2H-1,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-4H-1,2,4-benzathiadiazine-7-sulfonamide-1,1-dioxide', 'Chlorothiazide, European Pharmacopoeia (EP) Reference Standard', '2H-1,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide', '6-chloro-1,1-dioxo-4H-1$l^{6,2,4-benzothiadiazine-7-sulfonamide', '6-chloro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', '6-CHLORO-7-SULFAMYL-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE', 'Chlorothiazide, United States Pharmacopeia (USP) Reference Standard', 'HYDROCHLOROTHIAZIDE IMPURITY, CHLOROTHIAZIDE- [USP IMPURITY]', 'HYDROCHLOROTHIAZIDE IMPURITY, CHLOROTHIAZIDE-(USP IMPURITY)', '2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE, 6-CHLORO-,1,1-DIOXIDE', 'Chlorothiazide, Pharmaceutical Secondary Standard; Certified Reference Material', '6-chloro-1,1-dioxo-2H-1?^{6},2,4-benzothiadiazine-7-sulfonamide', 'chlorothiazide', 'Chlorothiazide', '58-94-6']	294.948825	-0.4667299999999992	negative	mcebio	pluskal_mce_1D2_A7_id
DTGLZDAWLRGWQN-UHFFFAOYSA-N	DTGLZDAWLRGWQN	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	Prasugrel	['Prasugrel', '150322-43-3', 'Effient', 'Efient', 'CS-747', 'Prasugrel (Effient)', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate', 'LY-640315', 'UNII-34K66TBT99', 'LY640315', 'CS 747', 'Pcr 4099', 'NSC-759625', 'CHEBI:87723', 'HSDB 7995', '34K66TBT99', '5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate', '5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate', 'DTXSID70861544', 'NSC 759625', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate', '2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone', 'Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-', 'Ethanone, 2-(2-(acetyloxy)-6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)-1-cyclopropyl-2-(2-fluorophenyl)-', 'C20H20FNO3S', 'Prasita', 'Prasugrel [INN]', '2-(2-(ACETYLOXY)-6,7-DIHYDROTHIENO(3,2-C)PYRIDIN-5(4H)-YL)-1-CYCLOPROPYL-2-(2-FLUOROPHENYL)ETHANONE', '5-((1RS)-2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE', 'SMR002533665', 'Prasugrel [INN:BAN]', 'NCGC00188690-01', 'NCGC00188690-02', 'prasugrelum', 'rac-prasugrel', 'racemic prasugrel', '(RS)-prasugrel', 'Prasugrel- Bio-X', 'Prasugrel-[d5]', '5-(2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE', '(+-)-prasugrel', 'PRASUGREL [MI]', 'PRASUGREL [VANDF]', 'PRASUGREL [WHO-DD]', 'PRASUGREL [EMA EPAR]', 'MLS003882595', 'MLS006012001', 'SCHEMBL245032', 'GTPL7562', 'CHEMBL1201772', 'Prasugrel, >=98% (HPLC)', 'SCHEMBL14112007', 'CHEBI:87715', 'B01AC22', 'DTXCID70197355', 'DTGLZDAWLRGWQN-UHFFFAOYSA-N', 'HMS3604B09', 'HMS3654D09', 'HMS3884I07', 'BCP01882', 'BDBM50589231', 'FD7194', 'MFCD09954140', 's1258', 'ZB0747', 'AKOS015841187', 'AC-1640', 'CCG-268338', 'CS-0657', 'DB06209', 'KS-5301', 'PB23765', 'SB20805', 'NCGC00188690-03', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate', '2-acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', 'BP164290', 'HY-15284', 'AM20090728', 'FT-0650150', 'NS00009898', 'P2040', 'SW219175-1', 'AB01274761-01', 'AB01274761_02', 'EN300-7385894', 'A809033', 'AR-270/43507998', 'Q416232', 'Q-101872', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[4,5-c]pyridin-2-yl] acetate', '2-ACETOXY-5-(.ALPHA.-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO-(3,2-C)PYRIDINE', '2-ACETOXY-5-(alpha-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO-(3,2-C)PYRIDINE', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c] pyridine', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)4,5,6,7-tetrahydrothieno[3,2-c]pyridine', '2-acetyloxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', '2-acetyloxy-5-(alpha-cycloproylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-C]pyridine', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylacetate', 'rac-5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl acetate', 'Prasugrel hydrochloride', '389574-19-0', 'Prasugrel HCl', 'Prasugrel (hydrochloride)', 'Prasu doc', 'LY 640315', 'PCR 4099 (hydrochloride)', 'Effient hydrochloride', 'UNII-G89JQ59I13', 'Prasugrel Hydrochloride [USAN]', 'DTXSID1049067', 'G89JQ59I13', 'DTXCID6028993', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate hydrochloride', '5-((1RS)-2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl acetate hydrochloride', 'Ethanone, 2-(2-(acetyloxy)-6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)-1-cyclopropyl-2-(2-fluorophenyl)-, hydrochloride', 'PRASUGREL HYDROCHLORIDE (MART.)', 'PRASUGREL HYDROCHLORIDE [MART.]', 'PRASUGREL HYDROCHLORIDE (USP-RS)', 'PRASUGREL HYDROCHLORIDE [USP-RS]', 'ETHANONE, 2-(2-(ACETYLOXY)-6,7-DIHYDROTHIENO(3,2-C)PYRIDIN-5(4H)-YL)-1-CYCLOPROPYL-2-(2-FLUOROPHENYL), HYDROCHLORIDE', 'ETHANONE, 2-(2-(ACETYLOXY)-6,7-DIHYDROTHIENO(3,2-C)PYRIDIN-5(4H)-YL)-1-CYCLOPROPYL-2-(2-FLUOROPHENYL)-, HYDROCHLORIDE (1:1)', 'Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-, hydrochloride (1:1)', 'CAS-389574-19-0', 'PRASUGREL HYDROCHLORIDE (EP MONOGRAPH)', 'PRASUGREL HYDROCHLORIDE [EP MONOGRAPH]', 'PRASUGREL HYDROCHLORIDE (USP MONOGRAPH)', 'PRASUGREL HYDROCHLORIDE [USP MONOGRAPH]', 'Prasugren HCl', 'HCl, Prasugrel', '2-ACETOXY-5-(alpha-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDINE HYDROCHLORIDE', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride', 'Effient (TN)', 'Prasugrenhydrochloride', '2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone Hydrochloride', 'Prasugren hydrochloride', 'Hydrochloride, Prasugrel', 'rac-prasugrel hydrochloride', '(RS)-prasugrel hydrochloride', 'LY 640315 Hydrochloride', '(+-)-prasugrel hydrochloride', 'racemic prasugrel hydrochloride', 'SCHEMBL246128', 'CHEMBL1201773', 'CHEBI:87697', 'JALHGCPDPSNJNY-UHFFFAOYSA-N', 'BCP16928', 'EX-A2645', 'Prasugrel hydrochloride (JAN/USAN)', 'PRASUGREL HYDROCHLORIDE [MI]', 'Tox21_113621', 'HY-15284A', 'MFCD11867705', 'PRASUGREL HYDROCHLORIDE [JAN]', 's4637', 'AKOS022185568', 'Tox21_113621_1', 'CCG-268764', 'CS-1785', 'PRASUGREL HYDROCHLORIDE [VANDF]', 'PRASUGREL HYDROCHLORIDE [WHO-DD]', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride', 'AC-24004', 'AS-35081', 'AM20090719', 'FT-0656362', 'NS00076200', 'PRASUGREL HYDROCHLORIDE [ORANGE BOOK]', 'D05597', 'Q27278929', '2-ACETOXY-5-(.ALPHA.-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDINE HYDROCHLORIDE', '5-((1RS)-2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl  acetate  monohydrochloride', 'rac-2-(acetyloxy)-5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-5-ium chloride', 'rac-5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl acetate hydrochloride', 'ACT06208', 'STL232602', 'Acetic acid 5-[2-cyclopropyl-1-(2-fluoro-phenyl)-2-oxo-ethyl]-4,5,6,7-tetrahydro-thieno[3,2-c]pyridin-2-yl ester', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate,hydrochloride', 'Prasugrel', 'Prasugrel (hydrochloride)', '389574-19-0']	373.114793	3.2644600000000024	positive	mcebio	pluskal_mce_1D2_A7_id
CSJYMAFXYMYNCK-UHFFFAOYSA-N	CSJYMAFXYMYNCK	NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1	NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1	BAY-1797	['BAY-1797', '2055602-83-8', 'N-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide', 'CHEMBL4521594', 'N-(4-(3-chlorophenoxy)-3-sulfamoylphenyl)-2-phenylacetamide', 'N-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-ethanamide', 'SCHEMBL18301630', 'GTPL12567', 'BAY1797', 'EX-A4447', 'BDBM50506158', 'AKOS040732537', 'AC-36721', 'MS-27271', 'HY-130605', 'CS-0109406', 'P6E', 'BAY-1797', 'BAY-1797', '2055602-83-8']	416.059756	2.492750000000002	negative	mcebio	pluskal_mce_1D2_A8_id
KOQIAZNBAWFSQM-UHFFFAOYSA-N	KOQIAZNBAWFSQM	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)ccc1	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)ccc1	183321-86-0	['183321-86-0', 'Desmethyl Erlotinib', 'OSI-420, Free Base (Desmethyl Erlotinib)', 'CP 373420', '2-((4-((3-Ethynylphenyl)amino)-7-(2-methoxyethoxy)quinazolin-6-yl)oxy)ethanol', 'Erlotinib metabolite M14', '2-[[4-[(3-Ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]ethanol', 'OSI420', 'X78J9Z28DQ', '2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol', 'OSI 420', 'CP-373420', '2-(4-(3-Ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl)oxyethanol', 'Ethanol, 2-((4-((3-ethynylphenyl)amino)-7-(2-methoxyethoxy)-6-quinazolinyl)oxy)-', 'Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]-', '183321-86-0 pound>>183320-51-6', 'O-Desmethyl Erlotinib', 'Erlotinib, 6-O-Desmethyl-', 'UNII-X78J9Z28DQ', 'OSI-420 FREE BASE', 'SCHEMBL1507409', 'CHEMBL3186743', 'BCPP000136', 'BCP02398', 'EX-A064-1', 'HY-13256A', '2-(4-(3-ethynylphenylamino)-7-(2-methoxyethoxy)quinazolin-6-yloxy)ethanol', 'AKOS025289326', 'BCP9001036', 'NCGC00346578-01', 'MS-26201', 'CS-0003183', 'FT-0673312', 'FT-0673313', 'AB01274806-01', 'AB01274806_02', 'J-011737', 'OSI-420', '183320-51-6', 'CP-473420', 'Desmethyl Erlotinib (hydrochloride)', 'Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]-, hydrochloride (1:1)', '2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride', 'OSI-420;CP-473420', '2-({4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl}oxy)ethanol hydrochloride', 'C21H22ClN3O4', '2-((4-((3-Ethynylphenyl)amino)-7-(2-methoxyethoxy)quinazolin-6-yl)oxy)ethanol hydrochloride', 'OSI420 HCl', 'ZJ7FA2S8Q6', 'MLS006011273', 'SCHEMBL1507689', 'Desmethyl Erlotinib hydrochloride', 'DTXSID50596524', 'OSI-420 (Desmethyl Erlotinib)', 'BCP28007', 's2205', 'AKOS025289327', 'CCG-268834', 'CS-0467', '2-((4-((3-ethynylphenyl)amino)-7-(2-methoxyethoxy)quinazolin-6-yl)oxy)ethan-1-ol hydrochloride', 'AC-32049', 'AS-77424', 'DesMethyl Erlotinib (CP-473420) HCl', 'HY-13256', 'SMR004703023', 'FT-0778034', 'SW219293-1', 'F96184', '2-[[4-[(3-Ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]ethanol hydrochloride', '2-{[4-(3-Ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy}ethan-1-ol--hydrogen chloride (1/1)', 'Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]-, hydrochloride', 'Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]-, monohydrochloride', 'osi-420 (free base)', 'Desmethyl Erlotinib-[d4]', 'B2694-263407', 'Erlotinib O-Desmethyl Metabolite Isomer (M14) HCl', 'OSI-420; CP-373420 (hydrochloride)', '183321-86-0', 'Desmethyl Erlotinib (hydrochloride)', '183320-51-6']	379.153206	0.5818300000000003	both	mcebio	pluskal_mce_1D2_A8_id
BPNUQXPIQBZCMR-IBGZPJMESA-N	BPNUQXPIQBZCMR	Cc1c2cc(-c3cc(OCC(N)Cc4ccccc4)cnc3)ccc2n[nH]1	Cc1c2cc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3)ccc2n[nH]1	A-674563	['A-674563', '552325-73-2', 'A674563', 'A 674563', '(2s)-1-{[5-(3-Methyl-1h-Indazol-5-Yl)pyridin-3-Yl]oxy}-3-Phenylpropan-2-Amine', '3W2X0WGW6C', '(S)-1-(5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-phenylpropan-2-amine', '(S)-1-((5-(3-Methyl-1H-indazol-5-yl)pyridin-3-yl)oxy)-3-phenylpropan-2-amine', '5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole', '5-(5-((2S)-2-Amino-3-phenylpropoxy)pyridin-3-yl)-3-methyl-1H-indazole', '(alphaS)-alpha-(((5-(3-Methyl-1H-indazol-5-yl)-3-pyridinyl)oxy)methyl)benzeneethanamine', '(2S)-1-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-phenylpropan-2-amine', 'indazole-pyridine, 7', '5-indazolyl pyridine 11g', 'UNII-3W2X0WGW6C', 'MLS006011000', 'CHEMBL379218', 'GTPL5655', 'SCHEMBL2191602', 'SCHEMBL19031303', 'BDBM15138', 'DTXSID10462115', 'EX-A023', 'AMY24187', 'BCP02557', 'CXA32573', 'Biochemistry 469551 Compound 11', 'MFCD11840461', 's2670', 'AKOS027307547', 'AKOS032947302', 'BCP9000207', 'CCG-268139', 'CS-0486', 'DB08568', '(2S)-1-[5-(3-Methyl-1H-indazol-5-yl)pyridin-3-yl]oxy-3-phenylpropan-2-amine', 'NCGC00263147-01', 'NCGC00263147-05', 'AC-30913', 'HY-13254', 'SMR004702798', 'NS00071495', 'SW219834-1', 'Q27074076', '(.ALPHA.S)-.ALPHA.-(((5-(3-METHYL-1H-INDAZOL-5-YL)-3-PYRIDINYL)OXY)METHYL)BENZENEETHANAMINE', 'BENZENEETHANAMINE, .ALPHA.-(((5-(3-METHYL-1H-INDAZOL-5-YL)-3-PYRIDINYL)OXY)METHYL)-, (.ALPHA.S)-', 'Benzeneethanamine, alpha-(((5-(3-methyl-1H-indazol-5-yl)-3-pyridinyl)oxy)methyl)-, (alphaS)-', 'SS3', 'A-674563 (hydrochloride)', 'A-674563 hydrochloride', '2070009-66-2', '(S)-1-(5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-phenylpropan-2-amine hydrochloride', '(2S)-1-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-phenylpropan-2-amine;hydrochloride', 'A-674563 HCl', 'HY-13254A', 'AT36481', 'CS-5267', 'J-502351', 'A-674563 HCl (552325-73-2(free base))', '(S)-1-((5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl)oxy)-3-phenylpropan-2-aminehydrochloride', '(S)-1-((5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl)oxy)-3-phenylpropan-2-amine hydrochloride', 'A-674563', 'A-674563 (hydrochloride)', '552325-73-2']	358.179361	2.50185	missing	mcebio	pluskal_mce_1D2_A8_id
VUVUVNZRUGEAHB-CYBMUJFWSA-N	VUVUVNZRUGEAHB	COc1c(-c2c(C)onc2C)cc2ncc3c(c2c1)n(C(C)c1ccccn1)c(=O)[nH]3	COc1c(-c2c(C)onc2C)cc2ncc3c(c2c1)n([C@H](C)c1ccccn1)c(=O)[nH]3	1300031-49-5	['1300031-49-5', 'I-BET151', 'GSK1210151A', 'I-BET151 (GSK1210151A)', '7-(3,5-Dimethylisoxazol-4-yl)-8-methoxy-1-((R)-1-(pyridin-2-yl)ethyl)-1H-imidazo[4,5-c]quinolin-2(3H)-one', 'I-BET 151', 'GSK1210151A (I-BET151)', 'CHEMBL2017291', '(R)-7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(1-(pyridin-2-yl)ethyl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', '2H-Imidazo[4,5-c]quinolin-2-one, 7-(3,5-dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-', '7-(3,5-Dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', '7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-8-Methoxy-1-[(1r)-1-(Pyridin-2-Yl)ethyl]-1h,2h,3h-Imidazo[4,5-C]quinolin-2-One', '7-(3,5-Dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-2H-imidazo[4,5-c]quinolin-2-one', '3zyu', '4alg', 'VUVUVNZRUGEAHB-CYBMUJFWSA-N', '1GH', '7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-one', 'MLS006011182', 'GTPL7518', 'SCHEMBL1906755', 'CHEBI:95083', 'I-BET-151', 'DTXSID10680599', 'BCP03612', 'EX-A1561', 'BDBM50380682', 'MFCD22124472', 'NSC767599', 's2780', 'AKOS016004407', 'BCP9000734', 'CS-0930', 'NSC-767599', 'GSK1210151A/I-BET 151', 'NCGC00344588-01', 'NCGC00344588-04', 'NCGC00344588-08', 'NCGC00344588-15', '7-(3,5-Dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-2H-imidazo[4,5-c]q', '7-(3,5-Dimethyl-4-isoxazolyl)-8-(methyloxy)-1-[(1R)-1-(2-pyridinyl)ethyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', 'AC-27406', 'HY-13235', 'SMR004702951', 'BCP0726000180', 'SW219264-1', 'C72196', 'J-519026', 'Q27078015', '(r)-7-(3,5-dimethyl isoxazol-4-yl)-8-methoxy-1-(1-(pyridin-2-yl)ethyl)-1,3-dihydro-2h-imidazo[4,5-c]quinolin-2-one', '7-(dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-c]quinolin-2-one', 'IBET-151', '1300031-49-5', 'I-BET151', '1300031-49-5']	415.16444	3.1990300000000014	positive	mcebio	pluskal_mce_1D2_A8_id
FKMJXALNHKIDOD-LBPRGKRZSA-N	FKMJXALNHKIDOD	COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1	COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1	Tame	['Tame', '901-47-3', 'tosyl-arginine methyl ester', 'Methyl P-toluenesulfonyl-L-argininate', 'Ts-Arg-OMe', 'Tame (pharmaceutical)', 'TOSYLARGININE METHYL ESTER', 'methyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate', 'p-toluenesulfonyl-L-arginine methyl ester', 'tosyl-L-arginine methyl ester', 'CHEMBL44752', '1H7BKF44U1', '(S)-methyl 5-guanidino-2-(4-methylphenylsulfonamido)pentanoate', 'CHEBI:62167', 'N1-tosyl-l-arginine methyl ester', 'methyl N(2)-(p-tosyl)-L-argininate', 'p-toluensulfonyl-L-arginine methyl ester', 'L-Arginine, N2-((4-methylphenyl)sulfonyl)-, methyl ester', 'N(alpha)-p-tosyl-L-arginine methyl ester', 'methyl N(2)-(p-toluenenesulfonyl)-L-argininate', 'methyl N(2)-[(p-tolyl)sulphonyl]-L-argininate', 'N(2)-(p-tolylsulfonyl)-L-arginine methyl ester', 'methyl N(2)-[(4-methylphenyl)sulfonyl]-L-argininate', 'UNII-1H7BKF44U1', 'SCHEMBL324561', 'p-tosyl-l-arginine methyl ester', 'Nalpha-tosylarginine methyl ester', 'FKMJXALNHKIDOD-LBPRGKRZSA-N', 'BCPP000052', 'N-4-Tosyl-L-arginine methyl ester', 'BDBM50070707', 's2225', 'AKOS030214485', 'CCG-264948', 'CS-0466', 'alpha-N-p-Tosyl-L-arginine methyl ester', 'NCGC00346615-01', 'HY-13255', 'MS-25243', 'SW219688-1', 'N-alpha-Toluenesulfonyl-L-arginine methyl ester', 'AB01566842_01', 'METHYL N.ALPHA.-P-TOLUENESULFONYL-L-ARGININATE', 'Q27131658', 'ARGININE, N2-(P-TOLYLSULFONYL)-, METHYL ESTER, L-', '(S)-5-Guanidino-2-(toluene-4-sulfonylamino)-pentanoic acid methyl ester', '1784-03-8', 'Tos-Arg-OMe.HCl', 'TAME hydrochloride', 'TOS-ARG-OME HCL', 'TAME HCl', 'Nalpha-p-Tosyl-L-arginine methyl ester hydrochloride', '(S)-Methyl 5-guanidino-2-(4-methylphenylsulfonamido)pentanoate hydrochloride', 'Nalpha-Tosyl-L-arginine Methyl Ester Hydrochloride', 'methyl tosyl-L-argininate hydrochloride', 'L-Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester, hydrochloride (1:1)', 'N|A-p-Tosyl-L-arginine methyl ester hydrochloride', 'methyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate;hydrochloride', 'Methyl N2-((p-tolyl)sulphonyl)-L-argininate monohydrochloride', 'C14H23ClN4O4S', 'N-4-Tosyl-L-arginine methyl ester hydrochloride', 'MFCD00012578', 'Nalpha-p-Toluenesulfonyl-L-arginine Methyl Ester Hydrochloride', 'JIQFFACVQXXHMY-YDALLXLXSA-N', 'SCHEMBL9149147', 'HY-13255A', 's5605', '(S)-Methyl 5-guanidino-2-(4-methylphenylsulfonamido)-pentanoate hydrochloride', 'AKOS015889732', 'AM81536', 'CCG-268391', 'N-a-Tosyl-L-arginine methyl ester HCl', 'AS-73460', 'CS-0030723', 'NS00047104', 'T0330', 'D92326', 'M03112', 'N-|A-Tosyl-L-arginine methyl ester hydrochloride', 'J-011376', 'N-alpha-toluenesulfonylarginine methyl ester hydrochloride', 'Z3234877436', 'N2-[(4-Methylphenyl)sulfonyl]-L-arginine methyl ester hydrochloride', 'methyl (2S)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanoate hydrochloride', 'methyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate,hydrochloride', 'N-a-Tosyl-L-arginine methyl ester hydrochloride', 'Tame', 'TAME hydrochloride', '1784-03-8']	342.136176	-0.294199999999998	both	mcebio	pluskal_mce_1D2_A8_id
OVTCHWSLKGENKP-GHXNOFRVSA-N	OVTCHWSLKGENKP	CC(C)(C)[N+]([O-])=Cc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1	CC(C)(C)/[N+]([O-])=C/c1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1	NXY-059	['NXY-059', '2,4-disulfonyl PBN', 'DISUFENTON [MI]', 'DISUFENTON [WHO-DD]', 'CHEMBL1206050', 'SCHEMBL13916412', 'DTXSID50168467', 'CHEBI:135431', '2,4-DISULFONYL-.ALPHA.-PHENYL-TERT-BUTYLNITRONE', '4-TERT-BUTYLIMINOMETHYL)BENZENE-,3-DISULFONATE N-OXIDE', '4-TERT-BUTYLIMINOMETHYL)BENZENE-,3-DISULPHONATE N-OXIDE', '1,3-BENZENEDISULFONIC ACID, 4-(((1,1-DIMETHYLETHYL)OXIDOIMINO)METHYL)-', '4-(((1,1-DIMETHYLETHYL)IMINO)METHYL)BENZENE-1,3-DISULFONATE N-OXIDE', '4-(((1,1-DIMETHYLETHYL)IMINO)METHYL)BENZENE-1,3-DISULPHONATE N-OXIDE', '4-(((1,1-DIMETHYLETHYL)OXIDOIMINO)METHYL)-1,3-BENZENEDISULFONIC ACID', '168021-79-2', 'Disufenton sodium', 'NXY-059', 'Disufenton sodium', '168021-79-2']	337.028994	0.6369700000000004	missing	mcebio	pluskal_mce_1D2_A8_id
FAZZYPIBZBGQSH-UHFFFAOYSA-N	FAZZYPIBZBGQSH	CCc1c2c(ccc1)-c1cc3c(cc1CN2C)OCO3	CCc1c2c(ccc1)-c1cc3c(cc1CN2C)OCO3	HLY78	['HLY78', '854847-61-3', '4-Ethyl-5-methyl-5,6-dihydro-[1,3]dioxolo[4,5-j]phenanthridine', 'HLY-78', 'CHEMBL223713', '4-ethyl-5-methyl-6H-[1,3]dioxolo[4,5-j]phenanthridine', '4-Ethyl-5-methyl-8,9-methylenedioxy-5,6-dihydrophenantridine', 'SCHEMBL15995588', 'BDBM50197950', 'AKOS037643437', 'AC-36980', 'AS-16414', 'HY-122816', 'CS-0089730', 'A900672', '4-ethyl-5-methyl-8,9-methylenedioxy-5,6-dihydrophenanthridine', '4-ethyl-5-methyl-5H,6H,9H-[1,3]dioxolo[4,5-j]phenanthridine', 'HLY78', 'HLY78', '854847-61-3']	267.125929	1.79963	positive	mcebio	pluskal_mce_1D2_A8_id
OMPATGZMNFWVOH-UHFFFAOYSA-N	OMPATGZMNFWVOH	COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1	COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1	Farudodstat	"['Farudodstat', 'Aslan003', '1035688-66-4', 'Aslan-003', 'I58WE41H6X', '2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid', ""2-[(3,5-difluoro-3'-methoxy[1,1'-biphenyl]-4-yl)amino]-3-pyridinecarboxylic acid"", ""2-(3,5-difluoro-3'-methoxybiphenyl-4-ylamino)nicotinic acid"", ""2-((3,5-Difluoro-3'-methoxy-[1,1'-biphenyl]-4-yl)amino)nicotinic acid"", ""2-((3,5-Difluoro-3'-methoxy(1,1'-biphenyl)-4-yl)amino)-3-pyridinecarboxylic acid"", ""3-Pyridinecarboxylic acid, 2-((3,5-difluoro-3'-methoxy(1,1'-biphenyl)-4-yl)amino)-"", 'FARUDODSTAT [INN]', 'ASALN003', 'UNII-I58WE41H6X', 'SCHEMBL355081', 'CHEMBL2263632', 'GTPL12106', 'OMPATGZMNFWVOH-UHFFFAOYSA-N', 'BDBM119812', 'GLXC-26306', ""2-[(3,5-difluoro-3'-methoxy-4-biphenylyl)amino]nicotinic acid"", 'EX-A4313', 'LAS186323', 'MFCD32215342', 's9721', 'AKOS040732475', 'LAS 186323', 'AC-36562', 'MS-25575', 'SY270741', 'HY-129239', 'CS-0104387', 'US8691852, 20', ""2-((3,5-Difluoro-3'-methoxy-[1,1'-biphenyl]-4-yl)amino)nicotinicacid"", ""2-[(3,5-difluoro-3'-methoxy-1,1'-biphenyl-4-yl)amino]nicotinic acid"", '2-[(3,5-Difluoro-3 inverted exclamation mark -methoxy-4-biphenylyl)amino]nicotinic Acid', 'Farudodstat', 'ASLAN003', '1035688-66-4']"	356.097249	2.8188400000000007	both	mcebio	pluskal_mce_1D2_A8_id
SRADCMOCDMFMPS-UHFFFAOYSA-N	SRADCMOCDMFMPS	CCC(=O)N(CCC(c1cc2c(cc1)OCO2)c1ccccc1OC)Cc1ccccc1	CCC(=O)N(CCC(c1cc2c(cc1)OCO2)c1ccccc1OC)Cc1ccccc1	AGX51	['AGX51', '330834-54-3', 'N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylpropanamide', 'N-(3-(Benzo[d][1,3]dioxol-5-yl)-3-(2-methoxyphenyl)propyl)-N-benzylpropionamide', 'Oprea1_197579', 'SCHEMBL252071', 'AKOS000548930', 'AKOS021992963', 'MS-27686', 'HY-129241', 'CS-0104385', 'SR-01000448446', 'SR-01000448446-1', 'N-[3-(2H-1,3-BENZODIOXOL-5-YL)-3-(2-METHOXYPHENYL)PROPYL]-N-BENZYLPROPANAMIDE', 'STK082497', 'N-[3-Benzo[1,3]dioxol-5-yl-3-(2-methoxy-phenyl)-propyl]-N-benzyl-propionamide', 'AGX51', 'AGX51', '330834-54-3']	431.209658	3.8333400000000033	positive	mcebio	pluskal_mce_1D2_A8_id
YKPYIPVDTNNYCN-INIZCTEOSA-N	YKPYIPVDTNNYCN	CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)NO	CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO	Prinomastat	['Prinomastat', '192329-42-3', 'AG-3340', 'AG3340', 'AG 3340', 'CHEMBL75094', '10T6626FRK', 'KB-R-9896', '(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxamide', '(S)-N-Hydroxy-2,2-dimethyl-4-((4-(pyridin-4-yloxy)phenyl)sulfonyl)thiomorpholine-3-carboxamide', '3-Thiomorpholinecarboxamide, N-hydroxy-2,2-dimethyl-4-[[4-(4-pyridinyloxy)phenyl]sulfonyl]-, (3S)-', '(S)-2,2-Dimethyl-4-((p-(4-pyridyloxy)phenyl)sulfonyl)-3-thiomorpholinecarbohydroxamic acid', '(3s)-n-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide', '3-Thiomorpholinecarboxamide, N-hydroxy-2,2-dimethyl-4-((4-(4-pyridinyloxy)phenyl)sulfonyl)-, (S)-', 'Prinomastat (USAN/INN)', 'Prinomastat [USAN:INN]', 'prinomastatum', 'UNII-10T6626FRK', 'AG3340;KB-R9896', '(S)-2,2-dimethyl-4-{[p-(4-pyridyloxy)phenyl]sulfonyl}-3-thiomorpholinecarbohydroxamic acid', '3-THIOMORPHOLINECARBOXAMIDE, N-HYDROXY-2,2-DIMETHYL-4-((4-(4-PYRIDINYLOXY)PHENYL)SULFONYL)-, (3S)-', 'PN0', 'KB-R 9896', 'AG-3354', 'AG-3362', 'PRINOMASTAT [MI]', 'PRINOMASTAT [INN]', 'PRINOMASTAT [USAN]', 'PRINOMASTAT [WHO-DD]', 'SCHEMBL115696', 'GTPL6505', 'DTXSID3043946', 'CHEBI:138885', 'KB-R9896', 'BDBM50082556', 'AKOS000280753', 'CS-7961', 'DB05100', '(3S)-2,2-dimethyl-4-[4-(4-pyridyloxy)phenyl]sulfonyl-thiomorpholine-3-carbohydroxamic acid', 'NCGC00485069-01', 'HY-12170', 'MS-27439', 'BB 0262022', 'NS00068314', 'D03797', 'EN300-7503678', 'Q7245228', 'Z2724205456', '(3S)-N-HYDROXY-2,2-DIMETHYL-4-[4-(PYRIDIN-4-YLOXY)BENZENESULFONYL]THIOMORPHOLINE-3-CARBOXAMIDE', '(S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesulfonyl]-thiomorpholine-3-carboxylic acid hydroxyamide', '(S)-N-hydroxy-2,2-dimethyl-4-(4-(pyridin-4-yloxy)phenylsulfonyl)thiomorpholine-3-carboxamide', '2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesulfonyl]-thiomorpholine-3-carboxylic acid hydroxyamide', '2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesulfonyl]-thiomorpholine-3-carboxylic acid hydroxyamide(AG 3340)', '2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesulfonyl]-thiomorpholine-3-carboxylic acid hydroxyamide(prinomastat)', '1435779-45-5', 'Prinomastat (hydrochloride)', 'Prinomastat hydrochloride', 'AG3340 hydrochloride', 'A8581Y0K6K', '(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxamide;hydrochloride', '3-Thiomorpholinecarboxamide, N-hydroxy-2,2-dimethyl-4-((4-(4-pyridinyloxy)phenyl)sulfonyl)-, hydrochloride (1:1), (3S)-', 'N-hydroxy-2,2-dimethyl-4-[[4-(4-pyridinyloxy)phenyl]sulfonyl]-3-thiomorpholinecarboxamide, monohydrochloride', 'UNII-A8581Y0K6K', 'prinomastat HCl', 'AG 3340 hydrochloride', 'AG-3340 hydrochloride', 'KB-R9896 hydrochloride', 'AG3340 HCl', 'AG 3340 HCl', 'AG-3340 HCl', 'CHEBI:138841', 'HY-12170A', 'Prinomastat hydrochloride, >=95% (HPLC)', 'CS-0109453', 'F70895', 'EN300-20050173', 'Q27273753', '(3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide hydrochloride', '(S)-2,2-DIMETHYL-4-((P-(4-PYRIDYLOXY)PHENYL)SULFONYL)-3-THIOMORPHOLINECARBOHYDROXAMIC ACID HYDROCHLORIDE', '3-N-hydroxy(3S)-2,2-dimethyl-4-[4-(pyridin-4-yloxy)benzenesulfonyl]thiomorpholine-3-carboximidic acid hydrochloride', 'AG3340 (hydrochloride); KB-R9896 (hydrochloride)', 'Prinomastat', 'Prinomastat (hydrochloride)', '1435779-45-5']	423.092263	1.23117	both	mcebio	pluskal_mce_1D2_A8_id
RZVHIXYEVGDQDX-UHFFFAOYSA-N	RZVHIXYEVGDQDX	O=C1c2ccccc2C(=O)c2ccccc12	O=C1c2ccccc2C(=O)c2ccccc12	ANTHRAQUINONE	['ANTHRAQUINONE', '84-65-1', 'anthracene-9,10-dione', '9,10-Anthraquinone', '9,10-Anthracenedione', 'Anthradione', '9,10-Dioxoanthracene', 'Hoelite', 'Morkit', 'Corbit', '9,10-Anthrachinon', 'Anthra-9,10-quinone', 'Anthrachinon', 'Anthrapel', '9,10-quinone', 'Az-Q', 'Avipel', 'Kawasaki saq', 'Caswell No. 052A', 'NSC 7957', '9,10-Anthracendion', 'CCRIS 649', 'DTXSID3020095', 'CHEBI:40448', 'HSDB 2074', 'Anthracene, 9,10-dihydro-9,10-dioxo-', 'Anthracene-9,10-quinone', 'UNII-030MS0JBDO', 'EINECS 201-549-0', '030MS0JBDO', 'EPA Pesticide Chemical Code 122701', 'FLIGHT CONTROL', 'AI3-09073', 'NSC-7957', '9,10-dihydroanthracene-9,10-dione', 'DTXCID9095', 'CHEMBL55659', 'NSC7957', 'EC 201-549-0', 'MFCD00001188', 'NCGC00094960-03', 'Anthraquinone 100 microg/mL in Acetonitrile', 'ANTHRAQUINONE (IARC)', 'ANTHRAQUINONE [IARC]', '1,4-bis-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone', 'Anthraquinone [BSI:ISO]', 'CAS-84-65-1', 'SAQ', '9,10-Anthrachinon [Czech]', '9,10-dihydro-9,10-dioxoanthracene', 'dioxoanthracene', 'anthracenequinones', '(p) Anthrapel', '9,10-Anthraguinone', 'Anthraquinone, 97%', '9,10-Anthracendione', 'Spectrum_001527', 'SpecPlus_000645', 'Spectrum2_000405', 'Spectrum3_001501', 'Spectrum4_000907', 'Spectrum5_001897', 'an anthraquinone derivative', 'ANTHRAQUINONE [MI]', 'Anthra-9,10-quinone #', 'Epitope ID:116191', 'ANTHRAQUINONE [ISO]', 'ANTHRAQUINONE [HSDB]', 'ANTHRAQUINONE [INCI]', 'SCHEMBL14943', 'BSPBio_003141', 'KBioGR_001374', 'KBioSS_002007', 'DivK1c_006741', 'SPECTRUM1502103', 'SPBio_000330', 'KBio1_001685', 'KBio2_002007', 'KBio2_004575', 'KBio2_007143', 'KBio3_002641', 'Anthraquinone, analytical standard', 'HMS1921J14', 'HY-N0354', 'Tox21_111369', 'BDBM50094892', 'CCG-39966', 's5168', 'Anthracene,10-dihydro-9,10-dioxo-', '9,10-Dihydro-9,10-diketoanthracene', 'AKOS000282964', 'Tox21_111369_1', 'DS-4810', 'USEPA/OPP Pesticide Code: 122701', 'NCGC00094960-01', 'NCGC00094960-02', 'NCGC00094960-04', 'NCGC00094960-06', 'AC-12719', 'Anthraquinone, purum, >=99.0% (HPLC)', 'A0502', 'CS-0008907', 'FT-0622417', 'NS00010810', 'Anthraquinone, Vetec(TM) reagent grade, 97%', 'EN300-71612', 'A-8000', 'Anthraquinone, PESTANAL(R), analytical standard', 'AB-131/40003277', 'Q423174', 'SR-01000944707', 'SR-01000944707-1', 'BRD-K15957397-001-03-4', 'Melting point standard 283-286C, analytical standard', 'F0001-2133', 'Z1142688857', '71730-08-0', '9,10-anthraquinone;9,10-anthracenedione;anthraquinone;anthracene-9,10-dione;9,10-anthraquinone 9,10-anthracenedione anthraquinone anthracene-9,10-dione', '9TA', 'InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8', 'STK398385', 'DB-005409', 'ANTHRAQUINONE', 'Anthraquinone', '84-65-1']	208.052429	2.24316	missing	mcebio	pluskal_mce_1D2_A9_id
CKOVXJOFLLSDBI-UHFFFAOYSA-N	CKOVXJOFLLSDBI	CN(C)CC1=CC=CC1CNc1ccnc2cc(Cl)ccc12	CN(C)CC1=CC=CC1CNc1ccnc2cc(Cl)ccc12	185055-67-8	"['185055-67-8', '8D81JS19ET', 'FERROCHLOROQUINE', 'Ferroquine', 'SSR 97193', 'SSR-97193', 'SSR97193', '7-chloro-N-[[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-yl]methyl]quinolin-4-amine;cyclopenta-1,3-diene;iron(2+)', 'Ferrocene, 1-(((7-chloro-4-quinolinyl)amino)methyl)-2-((dimethylamino)methyl)-', 'ferroquina', 'ferroquinum', '7-CHLORO-4-(((2-((DIMETHYLAMINO)METHYL)FERROCENYL)METHYL)AMINO)QUINOLONE', ""N-(7-Chloro-4-quinolyl)-N',N'-dimethyl-2,4-cyclopentadiene-1,2-bismethaneamine"", 'Ferrochloroquine; SSR97193', '185055-67-8', 'Ferroquine', '185055-67-8']"	313.134575	3.165070000000002	missing	mcebio	pluskal_mce_1D2_A9_id
WRUUGTRCQOWXEG-UHFFFAOYSA-N	WRUUGTRCQOWXEG	NCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCC(O)(P(=O)(O)O)P(=O)(O)O	PAMIDRONIC ACID	"['PAMIDRONIC ACID', 'pamidronate', '40391-99-9', 'Aredia', 'Amidronate', 'Ribodroat', 'Acido pamidronico', '(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid', 'Acide pamidronique', 'Acidum pamidronicum', 'Aminomux', 'Acide pamidronique [INN-French]', 'Acido pamidronico [INN-Spanish]', 'Acidum pamidronicum [INN-Latin]', 'PAMIDRONATE DISODIUM', '(3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)', '(3-Amino-1-hydroxypropylidene)diphosphonic acid', 'Disodium pamidronate', 'UNII-OYY3447OMC', 'Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-', 'EINECS 254-905-2', 'OYY3447OMC', '3-amino-1-hydroxypropane-1,1-diphosphonic acid', '(3-Amino-1-hydroxypropylidene)bisphosphonic acid', 'DTXSID4023414', 'Pamidronic acid (INN)', 'CHEMBL834', 'DTXCID003414', '(3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID', 'CGP-23339AE', 'NCGC00159433-02', 'PAMIDRONATE (MART.)', 'PAMIDRONATE [MART.]', '1159812-33-5', 'PAMIDRONIC ACID [INN]', '(3-Amino-1-hydroxypropane-1,1-diyl)diphosphonic acid', 'Pamidronic acid [INN:BAN]', 'Acide pamidronique (INN-French)', 'Acido pamidronico (INN-Spanish)', 'Acidum pamidronicum (INN-Latin)', '57248-88-1', 'Bisphosphonate 6', 'Ribodroat (TN)', 'CAS-40391-99-9', 'starbld0044121', '106437-12-1', 'ChemDiv1_025240', 'PAMIDRONATE [VANDF]', '3-Amino-1-hydroxypropylidene-1,1-diphosphonate', 'SCHEMBL18361', 'PAMIDRONIC ACID [MI]', 'BIDD:GT0538', 'CHEBI:7903', 'GTPL7259', 'JMC515594 Compound 62', 'BDBM12581', 'HMS658L06', 'M05BA03', 'PAMIDRONIC ACID [WHO-DD]', 'HMS2090C13', 'HMS3749A11', 'BCP17709', 'CCG-2075', 'HY-B0012', 'Tox21_111664', 'HSCI1_000312', 'MFCD00168777', 's2063', 'AKOS003599275', 'Tox21_111664_1', 'CS-7787', 'DB00282', 'NCGC00159433-03', 'NCGC00165862-02', 'FT-0630610', 'NS00005631', 'C07395', 'C75045', 'D07281', 'EN300-119514', 'A825084', 'Propane-1-hydroxy-3-amino-1,1-diphosphonic acid', 'Q627499', 'SR-01000514873', '3-amino-1-hydroxypropane-1,1-diyldiphosphonic acid', 'SR-01000514873-1', '(3-Amino-1-hydroxy-1-phosphono-propyl)-phosphonic acid', ""Phosphonic acid, P,P'-(3-amino-1-hydroxypropylidene)bis-"", 'DIHYDROGEN (3-AMINO-1-HYDROXYPROPYLIDENE)DIPHOSPHONATE', 'STL510914', 'DB-049579', '109552-15-0', 'Pamidronate (disodium pentahydrate)', 'Pamidronate disodium salt', 'Pamidronic acid disodium salt', 'CGP 23339A', 'Pamidronate disodium anhydrous', 'pamidronate disodium monohydrate', 'Pamidronate (Disodium)', 'C7S8VWP5DH', 'Disodium 3-amino-1-hydroxypropane-1,1-diphosphonate', 'DISODIUM PAMIDRONATE HYDRATE', 'Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, disodium salt', 'Pamedronate disodium salt', 'PAMIDRONATEDISODIUM', 'Pamidronic acid sodium salt', 'NSC-722600', 'CGP 23339 A', 'EINECS 260-647-1', 'UNII-C7S8VWP5DH', 'sodium 3-amino-1-hydroxypropane-1,1-diylbis(hydrogenphosphonate)', 'Pamidronate sodium', 'AHPrBP', 'Aminohydroxypropylidene diphosphonate disodium salt', 'pamindronate disodium', '(3-Amino-1-hydroxypropylidene)diphosphonic acid disodium salt', 'Disodium dihydrogen (3-amino-1-hydroxypropylidene)bisphosphonate', 'Pamidronate (sodium salt)', 'CHEMBL676', 'SCHEMBL18751', 'DTXSID5042667', 'Pamidronate disodium salt hydrate', '3-Amino-1-hydroxypropane-1,1-diphosphonic acid disodium salt', 'CGP-23339A', 'GCP-23339A', 'BCP22745', 'ANHYDROUS PAMIDRONATE DISODIUM', 'MFCD00867072', 's1311', 'sodium (3-amino-1-hydroxypropane-1,1-diyl)bis(hydrogen phosphonate)', 'AKOS015905512', 'AKOS025401590', 'CCG-267232', 'IG-7913', 'NSC 722600', 'CGP 23339A pound>>GCP23339A', 'AC-22572', 'AC-22753', 'BP164229', 'PAMIDRONIC ACID DISODIUM SALT [MI]', 'DB-053025', 'Pamidronic acid sodium salt hydrate- Bio-X', 'D3921', 'FT-0630698', 'H11402', 'W-105479', 'Q27275302', '(3-amino-1-hydroxypropylidene)bisphosphonic acid disodium', 'disodium (3-amino-1-hydroxypropane-1,1-diyl)bis[hydrogen (phosphonate)]', 'DISODIUM DIHYDROGEN (3-AMINO-1-HYDROXYPROPYLIDENE)DIPHOSPHONATE', 'disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate', 'PAMIDRONIC ACID', 'Pamidronate (disodium pentahydrate)', '109552-15-0']"	235.001075	-1.6633000000000002	missing	mcebio	pluskal_mce_1D2_A9_id
ILAYIAGXTHKHNT-UHFFFAOYSA-N	ILAYIAGXTHKHNT	Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1	Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1	Dapivirine	['Dapivirine', '244767-67-7', 'TMC-120', 'Dapivirine (TMC120)', 'TMC120', 'dapivirinum', 'TMC 120', 'Benzonitrile, 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]-', 'R 147681', 'R-147681', '4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile', 'TMC120-R147681', 'R147681', '4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile', 'TCN4MG2VXS', 'AIDS-105293', 'Gel-02', '4-((4-(mesitylamino)pyrimidin-2-yl)amino)benzonitrile', '4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile', '4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE', 'TMC120;R147681', '4-((4-((2,4,6-Trimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile', 'Dapivirine [INN]', 'Dapivirine,tmc-120', 'UNII-TCN4MG2VXS', 'Dapivirine [USAN:INN]', 'GEL-002', 'C20H19N5', 'Dapivirine(TMC120)', 'TMC-120/R-147681', 'Ring-004', 'Dapivirine (USAN/INN)', 'DAPIVIRINE [USAN]', '4-({4-[(2,4,6-Trimethylphenyl)amino]pyrimidin-2-yl}amino)benzenecarbonitrile', 'Dapivirine intravaginal ring', 'DAPIVIRINE [WHO-DD]', 'CHEMBL70663', 'SCHEMBL383370', 'DTXSID40179244', 'EX-A115', 'ILAYIAGXTHKHNT-UHFFFAOYSA-N', 'HMS3651J10', 'BCP06491', 'BDBM50467334', 'MFCD09833899', 's2914', 'AKOS016513117', 'CCG-267802', 'DB08639', 'DT-0051', 'SB16698', 'NCGC00371120-06', 'AC-30627', 'HY-14266', 'FT-0665472', 'NS00068137', 'SW220193-1', 'D11246', '4-(4-(mesitylamino)pyrimidin-2-ylamino)benzonitrile', 'J-690269', 'Q27097831', '4-[[4-[(2,4,6-trimethylphenyl)-amino]-2-pyrimidinyl]amino]benzonitrile', '4-[[4-[(2,4,6trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile', '4-[[4[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile', 'Dapivirine-[d11]', 'DAPIVIRINE,4-[[4-(2,4,6-TRIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL]AMINO]BENZONITRILE', 'TMC120; R147681', 'Dapivirine', 'Dapivirine', '244767-67-7']	329.164046	3.0194600000000014	both	mcebio	pluskal_mce_1D2_A9_id
CHILCFMQWMQVAL-UHFFFAOYSA-N	CHILCFMQWMQVAL	O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(O)ccc(Cl)c1	O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(O)ccc(Cl)c1	IMD-0354	"['IMD-0354', '978-62-1', 'IMD 0354', 'N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide', 'IKK-2 Inhibitor V', 'IMD0354', 'TCMDC-125465', 'N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide', 'CHEMBL536151', 'MFCD00218820', 'Benzamide, N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxy-', '76145IS906', 'N-(3,5-Bis-trifluoromethylphenyl)-5-chloro-2-hydroxybenzamide', 'UNII-76145IS906', 'IKK2 Inhibitor V', 'IKK-2-inhibitor-V', 'Kinome_1864', 'MLS006011200', 'SCHEMBL129165', 'CHEBI:93310', 'DTXSID50243248', 'HMS3229F11', 'HMS3269F13', 'HMS3413J21', 'HMS3651D21', 'HMS3677J21', 'BCP22358', 'BDBM50430160', 'NSC800773', 'NSC816638', 's2864', 'AKOS017344958', 'BCP9000777', 'CCG-268447', 'CS-4922', 'NSC-800773', 'NSC-816638', 'SB19541', ""3',5'-Salicyloxylidide, 5-chloro-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-"", 'NCGC00165811-01', 'NCGC00165811-02', 'NCGC00165811-03', 'NCGC00165811-06', 'AC-32886', 'AS-71319', 'HY-10172', 'SMR004702969', 'BCP0726000026', 'IMD-0354, >=98% (HPLC), solid', 'SW219746-1', 'C77350', 'A900175', 'BRD-K74305673-001-01-3', 'Q27165022', '5-Chloro-2-hydroxy-N-[3,5-bis(trifluoromethyl)phenyl]benzamide', '5-chloro-2-hydroxy-N-[3,5-bis(trifluoromethyl)phenyl]-benzamide', 'N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxy-benzamide', ""3',5'-SALICYLOXYLIDIDE, 5-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.',.ALPHA.'-HEXAFLUORO-"", '634914-41-3', 'Benzamide, N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxy-', 'IMD-0354', 'IMD-0354', '978-62-1']"	383.014775	4.328350000000001	negative	mcebio	pluskal_mce_1D2_A9_id
JCCIICHPRAAMGK-GOSISDBHSA-N	JCCIICHPRAAMGK	C=CC(=O)N1CCCC(n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1	C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1	TAS0728	['TAS0728', '2088323-16-2', '(R)-1-(1-acryloylpiperidin-3-yl)-4-amino-N-(4-(2-(dimethylamino)-2-oxoethyl)-2,3-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide', '4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-[(3R)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide', '4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide', 'tas-0728', 'SCHEMBL19181012', 'BDBM376919', '(R)-1-(1-Acryloylpiperidin-3-yl)-4-amino-N-(4-(2- (dimethylamino)-2-oxoethyl)-2,3-dimethylphenyl)-1H- pyrazolo[3,4-d]pyrimidine-3-carboxamide', '4-amino-N-{4-[(dimethylcarbamoyl)methyl]-2,3-dimethylphenyl}-1-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide', 'EX-A3171', 'ZB1609', 'pyrazolo[3,4-d]pyrimidine-3-carboxamide', 'AC-36345', 'MS-29369', 'HY-111553', 'CS-0087131', 'F82364', 'US9920060, 13', 'A936676', '(dimethylamino)-2-oxoethyl)-2,3-dimethylphenyl)-1H-', '(R)-1-(1-Acryloylpiperidin-3-yl)-4-amino-N-(4-(2-', 'TAS0728', 'TAS0728', '2088323-16-2']	504.259737	0.849360000000002	both	mcebio	pluskal_mce_1D2_A9_id
WUILNKCFCLNXOK-CFBAGHHKSA-N	WUILNKCFCLNXOK	CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(=O)O	CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O	Salirasib	['Salirasib', '162520-00-5', 'Farnesylthiosalicylic acid', 'S-Farnesylthiosalicylic acid', 'Farnesyl Thiosalicylic Acid', 'trans,trans Farnesyl Thiosalicylic Acid', 'MZH0OM550M', '2-(((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)thio)benzoic acid', 'CHEMBL23293', '2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid', '2-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylthio)benzoic acid', '2-(((2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl)sulfanyl)benzoic acid', '2-[[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]thio]benzoic Acid', 'Salirasib [USAN]', 'Benzoic acid, 2-[[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]thio]-', 'Farnesylthiosalicylate', 'Salirasib [USAN:INN]', 'Farnesylthiosalicyclic acid', 'UNII-MZH0OM550M', 'Salirasib; FTS', 'S-trans,trans-farnesylthiosalicylic acid', 'SALIRASIB [INN]', 'Salirasib (INN/USAN)', 'FTS Farnesylthiosalicylate', 'Lopac-F-8175', 'SALIRASIB [WHO-DD]', 'S-Farnesylthiosalicylic acid;Farnesyl Thiosalicylic Acid;FTS', 'Lopac0_000517', 'MLS006010835', 'GTPL6281', 'Salirasib, >=98% (HPLC)', 'CHEBI:177460', 'WUILNKCFCLNXOK-CFBAGHHKSA-N', 'DTXSID501025654', 'AMY39921', 'BCP27978', 'EX-A1170', 'ONO-7056', 'BDBM50034278', 'KD-032', 'MFCD00467723', 'NSC685986', 'NSC755771', 's7684', 'AKOS024458453', 'Benzoic acid, 2-(((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl)thio)-', 'CCG-204607', 'CS-0681', 'DB12681', 'NSC-685986', 'NSC-755771', 'NCGC00015448-01', 'NCGC00015448-02', 'NCGC00015448-03', 'NCGC00015448-11', 'NCGC00093912-01', 'NCGC00093912-02', 'AC-35983', 'AS-73028', 'HY-14754', 'SMR004701762', 'EU-0100517', 'NS00068710', 'D08995', 'F 8175', 'Farnesylthiosalicylic acid, >98% (HPLC), solid', 'A882836', 'SR-01000075885', 'J-009946', 'SR-01000075885-1', 'Q27088685', '2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid', '2-((2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienylsulfanyl)-benzoic acid', '2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulanylbenzoic acid', '2-[[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl]thio]benzoic acid', '2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}benzoic acid', '166445-40-5', 'trans,trans-Farnesylthiobenzoic acid', '2-[(3,7,11-Trimethyl-2,6,10-dodecatrienyl)thio]benzoic acid', 'S-Farnesylthiosalicylic acid; Farnesyl Thiosalicylic Acid; FTS', 'Salirasib', 'Salirasib', '162520-00-5']	358.196651	6.733380000000007	negative	mcebio	pluskal_mce_1D2_A9_id
ZROSUBKIGBSZCG-UHFFFAOYSA-N	ZROSUBKIGBSZCG	CCCc1nccc(-c2nc(-c3ccc(C)cc3)cs2)c1	CCCc1nccc(-c2nc(-c3ccc(C)cc3)cs2)c1	FATOSTATIN	['FATOSTATIN', 'Fatostatin A', '125256-00-0', '2-(2-propylpyridin-4-yl)-4-(p-tolyl)thiazole', '4-(4-methylphenyl)-2-(2-propylpyridin-4-yl)-1,3-thiazole', '4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-propylpyridine', 'CHEMBL1621019', 'MLS000332366', 'SMR000221636', '2-Propyl-4-(4-p-tolyl-thiazol-2-yl)-pyridine', 'Fatostatin;125B11', 'Oprea1_120708', 'SCHEMBL2742732', 'BDBM78179', 'C18H18N2S', 'CHEBI:95052', 'cid_2850562', 'ZROSUBKIGBSZCG-UHFFFAOYSA-N', 'AMY41632', 'BCP20994', 's9785', 'AKOS005434229', 'CS-5810', 'AC-35652', 'BS-15072', 'HY-14452', '2-(2-propyl-4-pyridyl)-4-(p-tolyl)thiazole', 'D84076', '4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)thiazole', 'Q27166821', '2-(2-propyl-4-pyridyl)-4-(p-tolyl)thiazole;hydrobromide', 'Pyridine, 4-[4-(4-methylphenyl)-2-thiazolyl]-2-propyl-', '4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)thiazole;hydrobromide', '4-(4-METHYLPHENYL)-2-(2-PROPYL-4-PYRIDYL)-1,3-THIAZOLE', '4-(4-methylphenyl)-2-(2-propylpyridin-4-yl)-1,3-thiazole;hydrobromide', '125B11', 'STK326446', 'FATOSTATIN', 'Fatostatin', '125256-00-0']	294.11907	4.263560000000004	positive	mcebio	pluskal_mce_1D2_A9_id
NBQKINXMPLXUET-UHFFFAOYSA-N	NBQKINXMPLXUET	O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1	O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1	Pranlukast	['Pranlukast', '103177-37-3', 'Azlaire', 'Ono-1078', 'pranlukast hydrate', 'ONO 1078', 'SB 205312', 'CCN 00401', 'RS 411', 'Pranlukast (INN)', 'N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide', 'Onon', 'Ono-RS-411', 'CHEMBL21333', 'N-(4-OXO-2-(1H-TETRAZOL-5-YL)-4H-CHROMEN-8-YL)-4-(4-PHENYLBUTOXY)BENZAMIDE', 'DTXSID3043782', 'CCN-00401', 'RS-411', 'TB8Z891092', 'NCGC00181765-01', 'SB-205312', 'PRANLUKAST [INN]', 'N-(4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-p-(4-phenylbutoxy)benzamide', 'N-(4-oxo-2-(2H-tetrazol-5-yl)-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide', '8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran;8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-P-(4-phenylbutoxy)benzamide;N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-P-(4-phenylbutoxy)benzamide', 'Azlaire (TN)', 'Pranlukast [INN:BAN]', 'SR-05000001474', 'UNII-TB8Z891092', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenylbutoxy)benzamide', '4-Oxo-8-(4-(4-phenylbutoxy)benzoylamino)-2-(tetrazol-5-yl)-4H-1-benzopyran', 'N-[4-oxo-2-(2H-tetrazol-5-yl)-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide', 'PRANLUKAST [MI]', 'PRANLUKAST [MART.]', 'SCHEMBL3693', 'PRANLUKAST [WHO-DD]', 'MLS006010078', 'GTPL3634', 'ONO RS-411', 'DTXCID1023782', 'SCHEMBL18058592', 'CHEBI:94810', 'HMS2089H16', 'HMS3650A14', 'HMS3714E03', 'BCP04577', 'HY-B0290', 'Tox21_112952', 'AC-696', 'BDBM50023198', 'MFCD00864631', 'MFCD24539454', 'AKOS015967342', '103177-37-3 (anhyd.)', 'CCG-220661', 'DB01411', 'SB19080', 'n-[4-oxo-2-(1h-tetrazol-5-yl)-4h-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide', 'AS-15105', 'SMR004701229', 'CAS-103177-37-3', 'FT-0652673', 'NS00068609', 'P2115', 'C71133', 'D08408', 'AB01275471-01', 'L013134', 'Q7238392', 'SR-05000001474-1', 'SR-05000001474-2', 'SR-05000001474-3', 'BRD-K97045029-001-01-9', 'BRD-K97045029-001-04-3', '8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran', '8-[4-(4-phenylbutyloxy)benzoyl]amino-2-(tetrazol-5-yl)-4-oxo-4H-1-benzopyran', 'Benzamide, N-(4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)-', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4(4-phenylbutoxy)benzamide', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide', 'BENZAMIDE, N-(4-OXO-2-(2H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-8-YL)-4-(4-PHENYLBUTOXY)-', 'KNT', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide (ONO-RS-411)', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide(ONO-RS-411)', 'Pranlukast', 'Pranlukast', '103177-37-3']	481.175004	3.766110000000003	both	mcebio	pluskal_mce_1D2_A9_id
VXROHTDSRBRJLN-UHFFFAOYSA-O	VXROHTDSRBRJLN	COc1[n+](-c2ccccc2)ncc(N)c1	COc1[n+](-c2ccccc2)ncc(N)c1	amezinium	"['amezinium', '41658-78-0', '4-Amino-6-methoxy-1-phenylpyridazinium', 'Amezinium ion', 'Amezinium cation', 'Pyridazinium, 4-amino-6-methoxy-1-phenyl-', 'T4VA39MO9X', '4-amino-6-methoxy-1-phenylpyridazin-1-ium', '6-methoxy-1-phenylpyridazin-1-ium-4-amine', 'UNII-T4VA39MO9X', 'BRN 4141517', 'amezinium(1+)', '4-amino-6-methoxy-1-phenylpyridazinium methylsulfate', '4-amino-6-methoxy-1-phenyl-pyridazinium', 'starbld0002739', 'AMEZINIUM [WHO-DD]', '5-25-12-00411 (Beilstein Handbook Reference)', 'SCHEMBL148690', 'CHEMBL2110922', 'DTXSID60865551', 'CHEBI:145698', 'NCGC00510028-01', 'NS00009849', 'Q27289673', '30578-37-1', 'Amezinium (methylsulfate)', 'amezinium metilsulfate', 'Amezinium methylsulfate', 'Amezinium methyl sulfate', 'Supratonin', 'Regulton', 'Amezinii metilsulfas', 'Risumic', ""Metilsulfate d'amezinium"", 'Metilsulfato de amezinio', '4-amino-6-methoxy-1-phenylpyridazin-1-ium methyl sulfate', 'LU 1631', 'amezinium metilsulphate', '4-Amino-6-methoxy-1-phenylpyridazinium methyl sulfate', 'LU-1631', '03NR868ICX', 'Pyridazinium, 4-amino-6-methoxy-1-phenyl-, methyl sulfate', 'Amezinium metilsulfate;Lu-1631', 'Amezinium metilsulfate (JAN)', '6-methoxy-1-phenylpyridazin-1-ium-4-amine;methyl sulfate', 'AMEZINIUM METILSULFATE [JAN]', 'Ameziniummetilsulfat', 'Ameziniummetilsulfat [German]', 'Amezinio metilsulfato', 'Amezinio metilsulfato [Spanish]', 'Amezinii metilsulfas [INN-Latin]', 'Amezinium metilsulfate [INN:JAN]', 'EINECS 250-248-0', ""Metilsulfate d'amezinium [INN-French]"", 'Metilsulfato de amezinio [INN-Spanish]', 'UNII-03NR868ICX', 'Amezinin', 'Dialead', 'Epinotec', 'Parcekion', 'Risumelic', 'Rizmylate', 'Rizumile', 'Solmfurin', 'Tenfortan', 'Acomic', 'Amegyl', 'Metroc', 'Upfree', 'Ofvit', 'Risumic (TN)', '4-Amino-6-methoxy-1-phenylpyridazinium-methylsulfat [German]', 'SCHEMBL309661', '4-Amino-6-methoxy-1-phenylpyridazinium-methylsulfat', 'CHEMBL2106667', 'CHEBI:31201', '6-methoxy-1-phenylpyridazin-1-ium-4-amine,methyl sulfate', 'DTXSID00184657', 'HY-A0275', 'AMEZINIUM METILSULFATE [INN]', 'MFCD00865972', 'AMEZINIUM METHYL SULFATE [MI]', 'AMEZINIUM METILSULFATE [MART.]', 'AMEZINIUM METILSULFATE [WHO-DD]', 'CS-5554', 'DB13330', 's11901', 'DS-14012', 'FT-0703448', 'D01304', 'A911631', '4-amino-6-methoxy-1-phenylpyridaziniummethylsulfate', '4-amino-6-methoxy-1-phenyl-pyridazinium methyl sulfate', '6-Methoxy-1-phenylpyridazin-1-ium-4-amine methylsulfate', 'Amezinium metilsulfate; Lu-1631', 'amezinium', 'Amezinium (methylsulfate)', '30578-37-1']"	202.097488	-0.0839300000000001	positive	mcebio	pluskal_mce_1D2_A9_id
WVUNYSQLFKLYNI-AATRIKPKSA-N	WVUNYSQLFKLYNI	CCOc1c(NC(=O)C=CCN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1	CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1	Pelitinib	['Pelitinib', '257933-82-7', 'EKB-569', 'Pelitinib (EKB-569)', 'WAY-EKB 569', 'EKB 569', '326894-84-2', 'WAY-EKB-569', '(E)-N-(4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', '(E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', 'X5DWL380Z6', '(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide', 'CHEBI:38927', '(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide', 'Pelitinib (EKB-569; WAY-EKB 569)', 'MFCD09837868', 'C24H23ClFN5O2', '(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide', '(E)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)but-2-enamide', '2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-, (2E)-', '2-Butenamide,N-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-', 'Pelitinib [USAN]', 'EKI-569', 'Pelitinib [USAN:INN]', 'UNII-X5DWL380Z6', 'EKI 569', '(2E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', '(2e)-n-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide', '93J', 'PELITINIB [INN]', 'Pelitinib (USAN/INN)', '2-Butenamide, (E)-,', 'PELITINIB [WHO-DD]', 'SCHEMBL93756', 'SCHEMBL93757', 'MLS006010062', 'CHEMBL607707', 'GTPL7644', 'BDBM31090', 'cid_6445562', 'EX-A061', 'WVUNYSQLFKLYNI-AATRIKPKSA-N', 'BCPP000118', 'BCPP000119', 'BCP02376', 'NSC729742', 'NSC800841', 's1392', 'AKOS005146343', 'CCG-264890', 'DB05524', 'NSC-729742', 'NSC-800841', 'WAY-172569', 'NCGC00263103-09', 'NCGC00263103-10', '(E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide', 'AC-24700', 'AC-25029', 'AS-16280', 'HY-32718', 'SMR004701222', 'NS00068368', 'P2529', 'SW219267-1', 'D05399', 'A818030', 'Q-101404', 'BRD-K08799216-001-01-2', 'Q27088290', '(2E)-N-(-((3-CHLORO-4-FLUOROPHENYL)AMINO)3-CYANO-7-ETHOXYQUINOLIN-6-YL)-4-(DIMETHYLAMINO)BUT-2-ENAMIDE', '(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-dimethylamino-2-butenamide', '(E)-N-[4-(3-Chloro-4-fluoroanilino)-cyano-7-ethoxyquinolin-6-yl]-4-(dimethlyamino)but-2-enamide, (IUPAC)', '(E)-N-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-dimethylaminobut-2-enamide', '3-Cyano-4-[(3-chloro-4-fluorophenyl)amino]-6-[[4-(N,N-dimethylamino)-1-oxo-2-buten-1-yl]amino]-7-ethoxyquinoline', '4-Dimethylaminobut-2-enoic Acid, [4-(3-Chloro-4-fluoro phenylamino)-3-cyano-7-ethoxyquinoline-6-yl]amide', 'EKB569', 'Pelitinib - EKB-569', 'EC-000.2259', '(2e)-n-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide          pelitinib', '(E)-N-[3-Cyano-4-[(4-fluoro-3-chlorophenyl)amino]-7-ethoxyquinoline-6-yl]-4-(dimethylamino)-2-buteneamide', 'EKB-569; WAY-EKB 569', 'Pelitinib', 'Pelitinib', '257933-82-7']	467.152431	3.0102100000000007	both	mcebio	pluskal_mce_1D2_A10_id
UGVIZCBJCSXBCJ-JWFUOXDNSA-N	UGVIZCBJCSXBCJ	CC1CCCC2=CC(=O)C3C(C3(C)C)C21C	C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@]21C	Aristolone	['Aristolone', '25274-27-5', 'Aristofone', '6831-17-0', 'Aristol-9-en-8-one', '(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one', 'CHEMBL512374', 'HY-N1464A', 'DTXSID10987838', 'MFCD22479204', 's9283', 'CCG-266712', 'AC-34518', 'MS-23208', 'CS-0019590', '(1aR,7R,7aR,7bS)-1,1,7,7a-Tetramethyl-1,1a,4,5,6,7,7a,7b-octahydro-2H-cyclopropa[a]naphthalen-2-one', '2H-Cyclopropa(a)naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aalpha,7alpha,7aalpha,7balpha)-', '(?)-Aristolone', 'Aristolone', 'Aristolone', '25274-27-5']	218.167065	3.594000000000003	positive	mcebio	pluskal_mce_1D2_A10_id
IDRSJGHHZXBATQ-ZFORQUDYSA-N	IDRSJGHHZXBATQ	O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Chrysin-7-O-glucuronide	['Chrysin-7-O-glucuronide', '35775-49-6', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid', 'Chrysin 7-O-beta-D-glucopyranuronoside', '(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid', 'SCHEMBL21695684', 'CHEBI:181485', 'DTXSID801345726', 'HY-N2376', 'MFCD28009138', 'AKOS030530348', 'MS-27637', 'CS-0022556', 'Chrysin-7-O-|A-D-glucoronide', 'Chrysin-7-O-glucuronide', 'Chrysin-7-O-glucuronide', '35775-49-6']	430.089997	-0.3967699999999997	both	mcebio	pluskal_mce_1D2_A10_id
FEGVSPGUHMGGBO-VOTSOKGWSA-N	FEGVSPGUHMGGBO	COc1ccccc1C=CC(=O)O	COc1ccccc1/C=C/C(=O)O	2-Methoxycinnamic acid	['2-Methoxycinnamic acid', '1011-54-7', '6099-03-2', 'trans-2-Methoxycinnamic acid', '3-(2-Methoxyphenyl)acrylic acid', 'o-Methoxycinnamic acid', '(E)-3-(2-Methoxyphenyl)acrylic acid', '(E)-o-Methoxycinnamic acid', '(2E)-3-(2-methoxyphenyl)prop-2-enoic acid', 'Cinnamic acid, o-methoxy-', '(E)-3-(2-methoxyphenyl)prop-2-enoic acid', '(E)-3-(2-Methoxyphenyl)-2-propenoic acid', '2-Propenoic acid, 3-(2-methoxyphenyl)-', 'AI3-11206', 'J77SK1Y4MY', 'trans-O-Methyl-o-coumaric Acid', 'NSC-8135', 'EINECS 213-785-1', '2-Propenoic acid, 3-(2-methoxyphenyl)-, (E)-', 'UNII-J77SK1Y4MY', 'NSC-638141', 'NCI-8135', '2-Propenoic acid, 3-(2-methoxyphenyl)-, (2E)-', 'EINECS 228-047-4', 'NSC638141', 'NSC 638141', '2-Methoxy-cinnamic acid', 'COUMARINIC ACID METHYL ETHER', 'MFCD00064238', '3-(2-methoxyphenyl)prop-2-enoic acid', '(2E)-3-(2-Methoxyphenyl)-2-propenoic acid #', '2-Methoxycinnamic acid; AI3-11206', '3-(2-Methoxyphenyl)-2-propenoic acid', '2-Methoxy-zimtsaure', '(Z)-3-(2-Methoxyphenyl)-2-propenoic acid', 'trans-2-ethoxycinnamic acid', '(E)-2-methoxycinnamic acid', 'CHEMBL95203', 'trans-O-Methyl-o-cumaric Acid', 'CHEBI:93692', 'DTXSID60901605', 'NSC8135', 'CHEBI:136676', 'HMS1748N22', 'BAA01154', 'HY-N1386', '(E)-3-(2-Methoxyphenyl)acrylicacid', '2-Methoxycinnamic acid, >=97.0%', 's5758', 'AKOS000120225', 'BS-3963', '(E)-3-(2-Methoxy-phenyl)-acrylic acid', 'AC-34401', 'LS-13766', '4-EPI-ANHYDROTETRACYCLINEHYDROCHLORIDE', 'CS-0016806', 'M0449', 'NS00042542', '(2E)-3-(2-Methoxyphenyl)-2-propenoic acid', 'EN300-16920', 'EN300-833000', 'H10727', '2-Methoxycinnamic acid, predominantly trans, 98%', 'A913664', '2-METHOXYCINNAMIC ACID (PREDOMINANTLY TRANS)', 'J-008350', 'J-509858', 'Q63392780', 'Z2311574127', 'CD9AA602-23B3-4A72-B198-69C984F1152A', '(2E)-3-(2-methoxyphenyl)acrylic acid', '3-(2-Methoxy-phenyl)-acrylic acid', '2-Methoxybenzeneacrylic acid', 'ALBB-007553', 'BBL013998', 'STK411567', '2-Methoxycinnamic acid', '2-Methoxycinnamic acid', '6099-03-2']	178.062994	1.27588	missing	mcebio	pluskal_mce_1D2_A10_id
WGZDBVOTUVNQFP-UHFFFAOYSA-N	WGZDBVOTUVNQFP	CCOC(=O)NNc1nncc2ccccc12	CCOC(=O)NNc1nncc2ccccc12	todralazine	"['todralazine', '14679-73-3', 'Todralacina', 'Todralazina', 'Ecarazine', 'Carboethoxyphthalazinohydrazine', 'Ethyl 3-(1-phthalazinyl)carbazate', 'BT 621', 'CARBAZIC ACID, 3-(1-PHTHALAZINYL)-, ETHYL ESTER', 'Binazin', '3-(1-Phthalazinyl)carbazic acid ethyl ester', 'Hydrazinecarboxylic acid, 2-(1-phthalazinyl)-, ethyl ester', 'WEN3K83YKD', 'CEPH [AS HYDROCHLORIDE]', 'BT 621 [AS HYDROCHLORIDE]', 'NSC-757868', 'Todralacina [Spanish]', 'Todralazinum', 'Todralazine [INN:BAN]', 'Todralazinum [INN-Latin]', 'Todralazina [INN-Spanish]', 'NCGC00016640-03', 'UNII-WEN3K83YKD', 'CAS-3778-76-5', ""N-Carboethoxy-N'-phthalazino-hydrazine"", 'BRN 0233300', 'Todralazine (BAN)', 'CEPH', 'Binazine (Salt/Mix)', 'ethyl N-(phthalazin-1-ylamino)carbamate', 'Ecarazine (Salt/Mix)', 'CEPH FREE BASE', 'Spectrum_001187', 'Todrazoline (Salt/Mix)', 'TODRALAZINE [MI]', 'Prestwick0_000071', 'Prestwick1_000071', 'Prestwick2_000071', 'Prestwick3_000071', 'Spectrum2_001147', 'Spectrum3_000932', 'Spectrum4_001031', 'Spectrum5_001223', 'TODRALAZINE [INN]', 'BT-621 FREE BASE', 'SCHEMBL49644', 'BSPBio_000281', 'KBioGR_001581', 'KBioSS_001667', 'TODRALAZINE [WHO-DD]', '5-25-17-00414 (Beilstein Handbook Reference)', 'DivK1c_000506', 'SPBio_001073', 'SPBio_002202', 'BPBio1_000311', 'CHEMBL1079787', 'DTXSID0045048', 'CHEBI:94706', 'KBio1_000506', 'KBio2_001667', 'KBio2_004235', 'KBio2_006803', 'KBio3_001964', 'NINDS_000506', 'HY-B1001', 'AKOS030526097', 'CS-4498', 'NSC 757868', 'IDI1_000506', 'NCGC00016640-01', 'NCGC00016640-02', ""1-(N'-ethoxycarbonylhydrazino)phthalazine"", 'SBI-0051674.P002', 'AB00053609', 'FT-0737585', 'NS00126300', 'D08613', 'Ethyl 2-(1-phthalazinyl)hydrazinecarboxylate #', 'AB00053609_08', 'N-(1-phthalazinylamino)carbamic acid ethyl ester', 'CU-00000000398-1', 'BRD-K68553471-003-04-0', 'BRD-K68553471-003-07-3', 'Q27166508', 'DA-10133', '3778-76-5', 'Todralazine (hydrochloride)', 'Todralazine hydrochloride', 'Ecarazine hydrochloride', 'Ecarazine (hydrochloride)', 'Ethyl 2-(phthalazin-1-yl)hydrazinecarboxylate hydrochloride', 'Binazine', 'C59540FEXP', 'Apirachol', 'DTXSID4044664', 'CARBAZIC ACID, 3-(1-PHTHALAZINYL)-, ETHYL ESTER, MONOHYDROCHLORIDE', 'DTXCID2024664', '621-BT hydrochloride', 'CCRIS 5090', 'Todralazinehydrochloride', 'SR-01000841205', 'UNII-C59540FEXP', 'Todralazine hydrochloride [JAN]', 'Prestwick_899', 'Hydrazinecarboxylic acid, 2-(1-phthalazinyl)-, ethyl ester, monohydrochloride', 'N1-Ethoxy carbonyl-N2-hydrazinophthalazine hydrochloride', 'MLS002154190', 'SCHEMBL211261', 'SPECTRUM1501174', 'ethyl N-(phthalazin-1-ylamino)carbamate,hydrochloride', 'ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride', 'CHEMBL1318529', 'HY-B1001A', 'HMS1568O03', 'HMS1921N09', 'Pharmakon1600-01501174', 'Tox21_113562', 'Tox21_301437', 'CCG-40263', 'NSC757868', 'TODRALAZINE HYDROCHLORIDE [MI]', 'AKOS015963889', 'AKOS024375001', 'Tox21_113562_1', 'NCGC00016640-06', 'NCGC00094919-01', 'NCGC00094919-02', 'NCGC00256213-01', 'AC-18055', 'ANHYDROUS TODRALAZINE HYDROCHLORIDE', 'MS-23798', 'SMR001233481', 'TODRALAZINE HYDROCHLORIDE [WHO-DD]', 'TODRALAZINE HYDROCHLORIDE ANHYDROUS', 'CS-0098222', 'FT-0714739', 'D01951', 'Ethyl 3-(phthalazin-1-yl)carbazate hydrochloride', 'ANHYDROUS TODRALAZINE HYDROCHLORIDE [MART.]', 'Q9358993', 'SR-01000841205-2', 'SR-01000841205-3', 'Ethyl2-(phthalazin-1-yl)hydrazinecarboxylatehydrochloride', 'ethyl 2-(phthalazin-1-yl)hydrazine-1-carboxylate hydrochloride', 'todralazine', 'Todralazine (hydrochloride)', '3778-76-5']"	232.096026	0.8937699999999996	positive	mcebio	pluskal_mce_1D2_A10_id
ZKRWPAYTJMRKLJ-BTYIYWSLSA-N	ZKRWPAYTJMRKLJ	Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1	Cc1c(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1	GSK 598809	['GSK 598809', 'GSK-598809', 'GSK598809', '863680-46-0', 'UNII-Y5OZ63HC3V', 'Y5OZ63HC3V', '(-)-GSK598809', '5-(5-((3-((1S,5R)-1-(2-Fluoro-4-(trifluoromethyl)phenyl)-5-methyl-3-azabicyclo(3.1.0)hexan-3-yl)propyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)-4-methyloxazole', 'CHEMBL3590085', '(1S,5R)-1-(2-Fluoro-4-(trifluoromethyl)phenyl)-3-(3-((4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)propyl)-3-azabicyclo(3.1.0)hexane', '3-Azabicyclo[3.1.0]hexane, 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(4-methyl-5-oxazolyl)-4H-1,2,4-triazol-3-yl]thio]propyl]-, (1S,5R)-', '5-(5-((3-((1S,5R)-1-(2-Fluoro-4-(trifluoromethyl)phenyl)-3-azabicyclo[3.1.0]hexan-3-yl)propyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)-4-methyloxazole', '5-[5-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole', 'SCHEMBL1407749', 'ZKRWPAYTJMRKLJ-BTYIYWSLSA-N', 'DTXSID101100561', 'BDBM50097922', 'HY-19654B', 'AKOS040732253', 'CS-0033779', '(1S,5R)-1-[2-Fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(4-methyl-5-oxazolyl)-4H-1,2,4-triazol-3-yl]thio]propyl]-3-azabicyclo[3.1.0]hexane', '863680-45-9', 'GSK 598809', 'GSK598809', '863680-45-9']	481.155944	4.039960000000003	positive	mcebio	pluskal_mce_1D2_A10_id
AFUWQWYPPZFWCO-LBPRGKRZSA-N	AFUWQWYPPZFWCO	O=C(NC1CN2CCC1CC2)c1c[nH]c2c(scc2)c1=O	O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2c(scc2)c1=O	Pumosetrag	['Pumosetrag', 'Pumosetrag [INN]', '153062-94-3', 'CHEMBL1643880', '1G26B32139', 'N-((3R)-1-Azabicyclo(2.2.2)oct-3-yl)-7-oxo-4,7-dihydrothieno(3,2-b)pyridine-6-carboxamide', 'DDP 733', 'UNII-1G26B32139', '(R)-N-(3-Quinuclidinyl)-7-oxo-dihydrothieno(3,2b)pyridine-6-carboxamide hydrochloride', 'N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide', 'SCHEMBL390615', 'DDP733', 'DTXSID70165211', 'BDBM50334438', 'DB12402', '1055328-70-5', 'NS00068160', 'Q27252379', '(R)-7-oxo-N-(quinuclidin-3-yl)-4,7-dihydrothieno[3,2-b]pyridine-6-carboxamide', 'THIENO(3,2-B)PYRIDINE-6-CARBOXAMIDE, N-(3R)-1-AZABICYCLO(2.2.2)OCT-3-YL-4,7-DIHYDRO-7-OXO-', 'Thieno(3,2-b)pyridine-6-carboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-4,7-dihydro-7-oxo-, (R)-', 'N-[(3R)-1-Azabicyclo[2.2.2]octane-3-yl]-7-oxo-4,7-dihydrothieno[3,2-b]pyridine-6-carboxamide', '194093-42-0', 'Pumosetrag Hydrochloride', 'MKC-733', 'Pumosetrag HCl', 'UVW44TKU66', 'DDP-733', '(R)-7-oxo-N-(quinuclidin-3-yl)-4,7-dihydrothieno[3,2-b]pyridine-6-carboxamide hydrochloride', 'UNII-UVW44TKU66', 'DPP 733', 'MKC 733', 'Pumosetraghydrochloride', 'SCHEMBL9432490', 'DDP-773', 'DTXSID00173026', 'MKC-773', 'AKOS025401708', 'CS-7917', 'AC-24754', 'HY-19650', 'MS-25179', 'Thieno(3,2-b)pyridine-6-carboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-4,7-dihydro-7-oxo-, monohydrochloride, (R)-', 'MKC-733, >=98% (HPLC)', 'A850984', 'Q27291297', '7-Oxo-N-[3(R)-quinuclidinyl]-4,7-dihydrothieno[3,2-b]pyridine-6-carboxamide hydrochloride', 'N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide;hydrochloride', 'THIENO(3,2-B)PYRIDINE-6-CARBOXAMIDE, N-(3R)-1-AZABICYCLO(2.2.2)OCT-3-YL-4,7-DIHYDRO-7-OXO-, HYDROCHLORIDE (1:1)', 'MKC-733; DDP-733', 'Pumosetrag', 'Pumosetrag Hydrochloride', '194093-42-0']	303.104148	1.83036	both	mcebio	pluskal_mce_1D2_A10_id
OELFLUMRDSZNSF-OFLPRAFFSA-N	OELFLUMRDSZNSF	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1	nateglinide	['nateglinide', '105816-04-4', 'Starlix', 'senaglinide', 'Starsis', 'Fastic', 'AY-4166', 'Nateglinide [INN]', 'Trazec', '105816-06-6', 'A-4166', 'SDZ-DJN-608', 'D-Nateglinide', 'DJN 608', 'DJN-608', 'AY4166', 'MFCD00875706', 'SDZ DJN 608', 'SDZ-DJN 608', 'AY 4166', 'N-[(trans-4-Isopropylcyclohexyl)carbonyl]-D-phenylalanine', 'A 4166', 'XTM4DQP5S5', 'CHEMBL783', '(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid', '41X3PWK4O2', '105746-37-0', 'A4166', 'DTXSID9040687', 'CHEBI:31897', 'n-[[trans-4-(1-methylethyl)cyclohexyl]carbonyl]-d-phenylalanine', 'N-[[cis-4-(1-Methylethyl)cyclohexyl]carbonyl]-D-phenylalanine(Nateglinide Impurity)', 'NSC-758695', '(-)-N-(trans-4-Isopropylcyclohexanecarbonyl)-D-phenylalanine', 'D-phenylalanine, N-((trans-4-(1-methylethyl)cyclohexyl)carbonyl)-', 'D-Phenylalanine, N-[[4-(1-methylethyl)cyclohexyl]carbonyl]-, cis-', 'D-Phenylalanine, N-[[trans-4-(1-methylethyl)cyclohexyl]carbonyl]-', '(2R)-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoic acid', '(r)-2-((1r,4r)-4-isopropylcyclohexanecarboxamido)-3-phenylpropanoic acid', 'DTXCID7020687', 'N-((cis-4-Isopropylcyclohexyl)carbonyl)-D-phenylalanine', 'D-Phenylalanine, N-((cis-4-(1-methylethyl)cyclohexyl)carbonyl)-', 'N-((cis-4-(1-Methylethyl)cyclohexyl)carbonyl)-D-phenylalanine', 'trans-N-((4-(1-Methylethyl)cyclohexyl)carbonyl)-D-phenylalanine', 'D-Phenylalanine, N-((4-(1-methylethyl)cyclohexyl)carbonyl)-, cis-', '(2R)-2-[[oxo-(4-propan-2-ylcyclohexyl)methyl]amino]-3-phenylpropanoic acid', '(R)-2-rel-((1r,4R)-4-Isopropylcyclohexanecarboxamido)-3-phenylpropanoic acid', 'SMR000466372', 'CAS-105816-04-4', 'nateglinida', 'nateglinidum', 'UNII-41X3PWK4O2', 'trans-N-{[4-(1-methylethyl)cyclohexyl]carbonyl}-D-phenylalanine', 'NCGC00095121-01', 'Nateglinide [USAN:USP:INN:BAN]', 'Starsis (TN)', 'Nateglinide, Starlix', 'YM-026', 'Nateglinide (Starlix)', 'Nateglinide impurity C', 'Nateglinide cis Impurity', 'N-{[trans-4-(propan-2-yl)cyclohexyl]carbonyl}-D-phenylalanine', 'NATEGLINIDE [MI]', 'UNII-XTM4DQP5S5', 'NATEGLINIDE [JAN]', 'NATEGLINIDE [USAN]', 'NATEGLINIDE [VANDF]', 'NATEGLINIDE [MART.]', 'SCHEMBL22088', 'NATEGLINIDE [USP-RS]', 'NATEGLINIDE [WHO-DD]', 'Nateglinide impurity C [EP]', 'MLS000759500', 'MLS001424043', 'MLS003915639', 'MLS006011429', 'BIDD:GT0257', 'Nateglinide cis-isomer [USP]', 'SCHEMBL303827', 'NATEGLINIDE [EMA EPAR]', 'GTPL6833', 'SCHEMBL7880361', 'SCHEMBL9232138', 'Nateglinide (JP17/USP/INN)', 'CHEMBL2114389', 'N-(Trans-4-Isopropylcyclohexylcarbonyl)-D-Phenyl Alanine', 'SCHEMBL13753829', 'CHEBI:94617', 'NATEGLINIDE [ORANGE BOOK]', 'OELFLUMRDSZNSF-BRWVUGGUSA-N', 'HMS2051G20', 'HMS2089A10', 'HMS2235O08', 'HMS3675G17', 'HMS3715F12', 'n-(trans-4-Isopropylcylolohexylcarboxyl)-d-phenylpropylicacid', 'NATEGLINIDE [EP MONOGRAPH]', 'NATEGLINIDE [USP MONOGRAPH]', 'BCP28400', 'carboxamido)-3-phenylpropanoic acid', 'HY-B0422', 'Tox21_111432', 'BDBM50344967', 's2489', 'AKOS005577723', 'AKOS015841612', 'AKOS015960899', 'Nateglinide, >=98% (HPLC), solid', 'Tox21_111432_1', 'AC-1690', 'CCG-100898', 'DB00731', 'KS-5143', 'NC00148', 'NSC 758695', 'NCGC00178741-03', 'NCGC00271534-02', 'NCGC00271534-03', '(R)-2-((1r,4R)-4-isopropylcyclohexane', 'N0912', 'NATEGLINIDE CIS-ISOMER [USP IMPURITY]', 'NATEGLINIDE IMPURITY C [EP IMPURITY]', 'NS00000602', 'NS00073312', 'SW197528-2', 'D01111', 'EN300-303645', 'AB00639979-06', 'AB00639979-08', 'AB00639979-09', 'AB00639979-11', 'AB00639979_12', 'A801324', 'EN300-27126236', 'A1-02996', 'Q-201449', 'Q2254797', 'Q27166439', 'n-(trans-4-isopropylcyclohexylcarbonyl)-d-phenylalanine', 'Z1514053266', '(trans-4-isopropylcyclohexane-1-carbonyl)-D-phenylalanine', 'N-[[4-(1-methylethyl)cyclohexyl]carbonyl]-D-phenylalanine', 'Nateglinide, European Pharmacopoeia (EP) Reference Standard', '((1r,4R)-4-isopropylcyclohexane-1-carbonyl)-D-phenylalanine', '2-[(4-Isopropyl-cyclohexanecarbonyl)-amino]-3-phenyl-propionic acid', 'Nateglinide, United States Pharmacopeia (USP) Reference Standard', '(2R)-2-[(4-isopropylcyclohexanecarbonyl)amino]-3-phenyl-propanoic acid', '(2R)-3-phenyl-2-{[4-(propan-2-yl)cyclohexyl]formamido}propanoic acid', '{N}-[({TRANS}-4-ISOPROPYLCYCLOHEXYL)CARBONYL]-D-PHENYLALANINE', 'D-Phenylalanine, N-((4-(1-methylethyl)cyclohexyl)carbonyl)-, trans-', '(2R)-2-[(4-isopropylcyclohexanecarbonyl)amino]-3-phenyl-propanoic acid;Nateglinide', '(R)-2-rel-((1r,4R)-4-Isopropylcyclohexanecarboxamido)-3-phenylpropanoicacid', 'BBL033469', 'STK647123', 'N-(4alpha-Isopropylcyclohexane-1alpha-yl)carbonyl-D-phenylalanine', 'N-[[cis-4-(1-Methylethyl)cyclohexyl]carbonyl]-D-phenylalanine (Nateglinide Impurity)', 'A4166; Senaglinide', 'nateglinide', 'Nateglinide', '105816-04-4']	317.199094	3.206190000000001	both	mcebio	pluskal_mce_1D2_A10_id
NEPKMQDGCTXOPG-UHFFFAOYSA-N	NEPKMQDGCTXOPG	CC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1	CC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1	S119-8	['S119-8', '443639-96-1', 'N-(4-anilinophenyl)-4-tert-butylbenzamide', 'Oprea1_157066', 'Oprea1_213738', 'AMY23748', 'EX-A2012', 'ZB1614', 'AKOS000492437', 'AC-36348', 'MS-25292', 'HY-112543', 'CS-0046341', 'AN-329/11663881', '4-(tert-Butyl)-N-(4-(phenylamino)phenyl)benzamide', 'STK021929', '4-tert-butyl-N-[4-(phenylamino)phenyl]benzamide', 'S119-8', 'S119-8', '443639-96-1']	344.188863	4.728750000000003	positive	mcebio	pluskal_mce_1D2_A10_id
UNEJSHNDABUZNY-UJNHCCGESA-N	UNEJSHNDABUZNY	CN(CCO)CCC(CSc1ccccc1)Nc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1	CN(CCO)CC[C@H](CSc1ccccc1)Nc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1	AZD4320	"['AZD4320', '1357576-48-7', 'UNII-LH1ZTY91OR', 'AZD-4320', 'LH1ZTY91OR', '4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide', ""4-(4-((R)-(4'-Chloro(1,1'-biphenyl)-2-yl)hydroxymethyl)-1-piperidinyl)-N-((4-(((1R)-3-((2-hydroxyethyl)methylamino)-1-((phenylthio)methyl)propyl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide"", ""4-(4-((R)-(4'-chloro-[1,1'-biphenyl]-2-yl)(hydroxy)methyl)piperidin-1-yl)-N-((4-(((R)-4-((2-hydroxyethyl)(methyl)amino)-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide"", ""4-(4-((R)-(4'-chlorobiphenyl-2-yl)(hydroxy)methyl)piperidin-1-yl)-N-(4-((R)-4-((2-hydroxyethyl)(methyl)amino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonyl)benzamide"", ""Benzamide, 4-(4-((R)-(4'-chloro(1,1'-biphenyl)-2-yl)hydroxymethyl)-1-piperidinyl)-N-((4-(((1R)-3-((2-hydroxyethyl)methylamino)-1-((phenylthio)methyl)propyl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)-"", 'SCHEMBL555169', 'CHEMBL3703600', 'GTPL11781', 'BDBM156378', 'EX-A3544', 'Example 3 [US9248140B2]', 'NSC812728', 'AKOS040741196', 'NSC-812728', 'AC-36698', 'MS-31764', 'HY-112416', 'CS-0046022', 'US9018381, 3', 'AZD4320', 'AZD4320', '1357576-48-7']"	944.232575	6.681510000000007	both	mcebio	pluskal_mce_1D2_A10_id
ZCDBTQNFAPKACC-UHFFFAOYSA-N	ZCDBTQNFAPKACC	CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1	CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1	GSK872	"['GSK872', '1346546-69-7', ""GSK'872"", 'GSK-872', 'N-(6-(isopropylsulfonyl)quinolin-4-yl)benzo[d]thiazol-5-amine', 'N-5-benzothiazolyl-6-[(1-methylethyl)sulfonyl]-4-Quinolinamine', 'GSK2399872A', 'C19H17N3O2S2', 'GSK 872', 'N-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine', 'SCHEMBL2595306', 'CHEMBL4779280', 'BCP28887', 'EX-A1400', 'HB5933', 's8465', 'AKOS037515530', 'CCG-268444', 'CS-7609', 'NCGC00390417-01', 'NCGC00390417-03', 'AC-35483', 'AS-16822', 'BG166846', ""GSK'872 (GSK2399872A)"", 'HY-101872', 'C72376', 'EN300-179295', 'EN300-22976393', 'Z1793705783', 'GSK-872,1346546-69-7,,GSK-872,GSK 872,GSK872', 'N-(1,3-BENZOTHIAZOL-5-YL)-6-(PROPANE-2-SULFONYL)QUINOLIN-4-AMINE', '(4Z)-N-(1,3-benzothiazol-5-yl)-6-(propane-2-sulfonyl)-1,4-dihydroquinolin-4-imine', 'GSK872', 'GSK-872', '1346546-69-7']"	383.076219	3.044130000000002	both	mcebio	pluskal_mce_1D2_A11_id
ZFPZEYHRWGMJCV-ZHALLVOQSA-N	ZFPZEYHRWGMJCV	COC(=O)N1CCC2C1CCCC2(O)C#Cc1cccc(C)c1	COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1	Mavoglurant	['Mavoglurant', '543906-09-8', 'AFQ056', 'Mavoglurant racemate', 'AFQ-056', '(3ar,4s,7ar)-octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1h-indole-1-carboxylic acid methyl ester', 'GT0I9SV4F6', 'methyl (3aR,4S,7aR)-4-hydroxy-4-(m-tolylethynyl)octahydro-1H-indole-1-carboxylate', '1636881-61-2', '1H-Indole-1-carboxylic acid, octahydro-4-hydroxy-4-(2-(3-methylphenyl)ethynyl)-, methyl ester, (3aR,4S,7aR)-', 'methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate', '(-)-(3aR,4S,7aR)-4-hydroxy-4-m-tolylethynyl-octahydro-indole-1-carboxylic acid methyl ester', 'Mavoglurant [INN]', 'Mavoglurant [USAN:INN]', 'UNII-GT0I9SV4F6', 'AFQ 056', '4oo9', 'Mavoglurant, AFQ056', 'MAVOGLURANT [USAN]', 'MAVOGLURANT [WHO-DD]', 'SCHEMBL989279', 'GTPL7586', 'CHEMBL3087515', 'DTXSID30202777', 'ZFPZEYHRWGMJCV-ZHALLVOQSA-N', 'BCP20624', 'EX-A1564', 'BDBM50443085', 'AKOS027326541', 'CS-5245', 'DB13004', 'AS-79009', 'HY-15257', 'NS00069300', 'F85319', 'F85489', 'Q6589598', '(3aR,4S,7aR)-Methyl 4-hydroxy-4-(m-tolylethynyl)octahydro-1H-indole-1-carboxylate', 'Methyl (3ar,4s,7ar)-4-Hydroxy-4-[(3-Methylphenyl)ethynyl]octahydro-1h-Indole-1-Carboxylate', '1H-INDOLE-1-CARBOXYLIC ACID, OCTAHYDRO-4-HYDROXY-4-((3-METHYLPHENYL)ETHYNYL)-, METHYL ESTER, (3AR,4S,7AR)-', '2U8', 'Methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate', 'DB-102250', 'Mavoglurant', 'Mavoglurant', '543906-09-8']	313.167794	2.609000000000001	positive	mcebio	pluskal_mce_1D2_A11_id
AUTOLBMXDDTRRT-JGVFFNPUSA-N	AUTOLBMXDDTRRT	CC1NC(=O)NC1CCCCCC(=O)O	C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O	d-Desthiobiotin	['d-Desthiobiotin', 'dethiobiotin', '533-48-2', 'd-Dethiobiotin', 'Desthiobiotin', '(+)-Dethiobiotin', 'Biotin, dethio-', '6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid', '(4R,5S)-dethiobiotin', 'Desthiobiotin, DL-', '(+/-)-Desthiobiotin', 'Desthiobiotin, (+/-)-', 'dl-Dethiobiotin', 'AI3-26390', '5-Methyl-2-oxo-4-imidazolidinecaproic acid', '5-Methyl-2-oxo-4-imidazolidinehexanoic acid', '4-Methyl-5-(omega-carboxyamyl)imidazolidone-2', '636-20-4', 'epsilon-(4-Methyl-5-imidazolidone-2)caproic acid', 'NSC-203773', '(4R-cis)-5-Methyl-2-oxoimidazolidine-4-hexanoic acid', 'IRON POTASSIUM SULFIDE)', 'MLS001066403', '71U5JB52KS', '4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)-', '6-((4R,5S)-5-Methyl-2-oxoimidazolidin-4-yl)hexanoic acid', '6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID', 'CHEBI:42280', 'I64P0B487B', '(4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid', 'DTB', '4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R-cis)-', '4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, cis-(+/-)-', 'SMR000471877', '4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)-rel-', '12022-42-3', '(4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid', 'rac-Desthio Biotin', 'NSC-3085', '4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)- (8CI,9CI)', 'UNII-71U5JB52KS', 'NSC 3085', 'UNII-I64P0B487B', 'MFCD00213804', '(+)-Desthiobiotin', 'EINECS 208-566-2', 'DESTHIOBIOTIN [MI]', 'bmse000314', 'D1411_SIGMA', 'SCHEMBL143996', 'DESTHIOBIOTIN, (+)-', 'cid_445027', 'CHEMBL1232381', 'SCHEMBL20548075', 'BDBM66184', 'EXPT01280', 'DTXSID50876136', 'HMS2235J03', 'd-Desthiobiotin, >=98% (TLC)', 'AKOS030240689', 'AT20607', 'DB03775', 'BS-48946', 'HY-128699', 'CS-0098609', 'EN300-19745876', 'Q27094671', '.EPSILON.-(4-METHYL-5-IMIDAZOLIDONE-2)CAPROIC ACID', '6-((4R,5S)-5-Methyl-2-oxoimidazolidin-4-yl)hexanoicacid', '6-[(4R,5S)-5-methyl-2-oxo-4-imidazolidinyl]hexanoic acid', '6-[(4R,5S)-2-keto-5-methyl-imidazolidin-4-yl]hexanoic acid', 'F91C55D1-259D-437E-A748-A08C722D274F', '6-[(4R,5S)-5-methyl-2-oxidanylidene-imidazolidin-4-yl]hexanoic acid', 'd-Desthiobiotin', 'D-Desthiobiotin', '533-48-2']	214.131742	1.0914	both	mcebio	pluskal_mce_1D2_A11_id
LCRTUEXVVKVKBD-UHFFFAOYSA-N	LCRTUEXVVKVKBD	CNC(=O)c1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1	CNC(=O)c1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1	AZ32	['AZ32', '2288709-96-4', 'N-Methyl-4-(6-phenylimidazo[1,2-a]pyrazin-3-yl)benzamide', 'AZ-32', 'CHEMBL5178407', 'AZ 32;AZ-32', 'BCP29590', 'BDBM50604005', 'MFCD31715431', 's8729', 'AKOS037515590', 'BS-16551', 'HY-112305', 'CS-0044831', 'D80472', 'A16814', 'AZ32', 'AZ32', '2288709-96-4']	328.132411	2.3939400000000006	both	mcebio	pluskal_mce_1D2_A11_id
RXIUMAOXORBRCY-UHFFFAOYSA-N	RXIUMAOXORBRCY	OCCNC1CCCc2c1[nH]c1c2cc(-c2ccccc2)cc1	OCCNC1CCCc2c1[nH]c1c2cc(-c2ccccc2)cc1	CASIN	['CASIN', '425399-05-9', '2-[(6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethanol', '2-[(2,3,4,9-Tetrahydro-6-phenyl-1H-carbazol-1-yl)amino]ethanol', '6044-86-6', '2-(6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-ylamino)ethanol', '2-((6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino)ethan-1-ol', '2-[(6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethan-1-ol', 'CBMicro_003660', 'Oprea1_416851', 'SCHEMBL5454054', 'CHEMBL4303199', 'DTXSID80387144', 'BCP15785', 'CASIN, >=98% (HPLC)', 'EX-A3979', 'SMSF0012088', 'MFCD01853271', 's6875', 'AKOS024458473', 'CB05449', 'CS-5671', 'NCGC00347941-01', 'NCGC00347941-04', 'AC-35243', 'AS-55832', 'HY-12874', 'BIM-0003671.P001', 'EN300-7395011', 'A902769', 'SR-01000225885', 'SR-01000225885-1', 'Z2941377980', 'CASIN', 'CASIN', '425399-05-9']	306.173213	2.8763400000000017	negative	mcebio	pluskal_mce_1D2_A11_id
JOKVJNCYOSFDGC-LJAQVGFWSA-N	JOKVJNCYOSFDGC	COc1ccc(C2(CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1	COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1	ML-18	['ML-18', '1422269-30-4', 'ML 18', '(S)-3-(1H-indol-3-yl)-N-((1-(4-methoxyphenyl)cyclohexyl)methyl)-2-(3-(4-nitrophenyl)ureido)propanamide', 'GTPL8505', '(2S)-3-(1H-indol-3-yl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(4-nitrophenyl)carbamoylamino]propanamide', 'XGC26930', 'AKOS027470221', 'CS-6869', 'BS-15094', 'HY-101844', 'N17021', 'Q27086987', '(?S)-N-[[1-(4-Methoxyphenyl)cyclohexyl]methyl-?-[[[(4-nitrophenyl)amino]carbonyl]amino]-1H-indole-3-propanamide', '(2S)-3-(1H-indol-3-yl)-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}-2-{[(4-nitrophenyl)carbamoyl]amino}propanamide', 'ML-18', 'ML-18', '1422269-30-4']	569.263819	4.074330000000002	negative	mcebio	pluskal_mce_1D2_A11_id
NBOJHRYUGLRASX-UHFFFAOYSA-N	NBOJHRYUGLRASX	O=C(Nc1cnccc1)N1CCC(Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1	O=C(Nc1cnccc1)N1CCC(Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1	PF-3845	['PF-3845', '1196109-52-0', 'PF 3845', 'PF3845', 'N-3-Pyridinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-piperidinecarboxamide', 'N-(Pyridin-3-yl)-4-(3-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzyl)piperidine-1-carboxamide', 'PF 3845 hydrate', 'Q3PW846TYN', 'N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide', '1-Piperidinecarboxamide, N-3-pyridinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methyl)-', 'N-(pyridin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxamide', 'UNII-Q3PW846TYN', 'NBOJHRYUGLRASX-UHFFFAOYSA-N', 'MLS006011202', 'GTPL5243', 'CHEMBL1651524', 'SCHEMBL15546017', 'BDBM81356', 'CHEBI:95030', 'DTXSID40648905', 'HMS3656B11', 'BCP02317', 'EX-A2130', 'MFCD21365072', 's2666', 'AKOS022179841', 'CCG-221482', 'CS-0419', 'SB19581', 'NCGC00263131-01', 'NCGC00263131-06', 'AC-32900', 'BS-14467', 'HY-14380', 'SMR004702971', 'FT-0673647', 'SW219471-1', 'PF-3845, 10', 'A25464', 'D82323', 'J-004160', 'J-523427', 'BRD-K68997413-001-01-0', 'Q27088332', 'N-(pyridin-3-yl)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)benzyl)piperidine-1-carboxamide', 'N-3-Pyrdnyl-4-[[3-[[5-(trfluoromethyl)-2-pyrdnyl]oxy]phenyl]methyl]-1-Pperdnecarboxamde', 'H2R', 'N-3-Pyridinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-piperidinecarboxamide hydrate', 'PF-3845', 'PF-3845', '1196109-52-0']	456.177311	4.359450000000003	both	mcebio	pluskal_mce_1D2_A11_id
AATPYXMXFBBKFO-UHFFFAOYSA-N	AATPYXMXFBBKFO	COc1c(I)cc(Oc2cnc(N)nc2N)c(C(C)C)c1	COc1c(I)cc(Oc2cnc(N)nc2N)c(C(C)C)c1	865305-30-2	['865305-30-2', 'AF-353', 'AF 353', '2,4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]-', 'AF353', '5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine', '5-(5-IODO-2-ISOPROPYL-4-METHOXYPHENOXY)PYRIMIDINE-2,4-DIAMINE', 'CHEMBL526307', 'AF-353(Ro-4)', '5-(5-iodo-2-isopropyl-4-methoxy-phenoxy)-pyrimidine-2,4-diamine', 'AATPYXMXFBBKFO-UHFFFAOYSA-N', 'Ro-4', 'GTPL4125', 'SCHEMBL1494138', 'DTXSID90580447', 'AMY41794', 'BCP28391', 'EX-A1635', 'BDBM50257636', 'AKOS026750345', 'CS-5061', 'NCGC00484064-01', 'BA165790', 'HY-14483', 'MS-26787', 'S0405', 'A841708', 'Q27074324', '5-(5-iodo-2-isopropyl-4-methoxy-phenoxy) -pyrimidine-2,4-diamine', '5-[5-Iodo-4-methoxy-2-(propan-2-yl)phenoxy]pyrimidine-2,4-diamine', '5-(5-iodo-2-isopropyl-4-methoxy-phenoxy)pyrimidine-2,4-diamine;AF-353', 'DB-123704', 'A-375', '5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.', '865305-30-2', 'AF-353', '865305-30-2']	400.039624	0.96674	positive	mcebio	pluskal_mce_1D2_A11_id
IRZVHDLBAYNPCT-UHFFFAOYSA-N	IRZVHDLBAYNPCT	COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	Tectochrysin	['Tectochrysin', '520-28-5', '5-Hydroxy-7-methoxyflavone', 'Techtochrysin', '5-Hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one', '7-Methoxy-5-hydroxyflavone', '7-O-METHYLCHRYSIN', 'Techtochrysine', '4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-phenyl-', '5-hydroxy-7-methoxy-2-phenylchromen-4-one', 'Flavone, 5-hydroxy-7-methoxy-', 'NSC 80687', 'NSC-80687', 'Techtochrysin;NSC 80687', '9UBO28W2AK', 'CHEBI:9426', 'Methyl chrysin', 'MFCD00016945', '5-hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one', 'Tecto-chrysin', 'SMR000387029', '7-methoxycrysin', 'Maybridge3_003219', '5-Hydroxy-7-methoxy-2-phenyl-chromen-4-one', 'UNII-9UBO28W2AK', 'Oprea1_023530', 'Oprea1_215176', 'MLS000697658', 'MLS001049041', 'SCHEMBL249043', 'CHEMBL164841', 'DTXSID40199962', 'HMS1440C07', 'HMS2267G17', 'NSC80687', 'TNP00038', 'BDBM50423793', 'CCG-43780', 'LMPK12110190', 's3256', 'AKOS000522399', 'IDI1_014606', 'NCGC00017176-01', 'NCGC00017176-02', 'NCGC00017176-03', 'NCGC00142540-01', 'AC-35028', 'BS-48960', 'HY-14592', 'CS-0003465', 'FT-0632277', '2-PHENYL-5-HYDROXY-7-METHOXYCHROMONE', 'VU0254572-3', 'AB00637079-07', 'A828895', 'SR-01000402578', '5-Hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one #', 'Q3516969', 'SR-01000402578-1', 'SR-01000402578-2', '5-Hydroxy-7-methoxy-2-phenyl-chromen-4-one;Tectochrysin', 'F3097-0487', '5-Hydroxy-7-methylflavone; 7-O-Methylchrysin; Tectochrysine', 'STK078936', 'DB-052063', 'Techtochrysin; NSC 80687', 'Tectochrysin', 'Tectochrysin', '520-28-5']	268.073559	2.3408300000000004	positive	mcebio	pluskal_mce_1D2_A11_id
CZQHHVNHHHRRDU-UHFFFAOYSA-N	CZQHHVNHHHRRDU	O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1	O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1	154447-36-6	['154447-36-6', 'LY294002', 'LY 294002', '2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one', 'LY-294002', '2-morpholino-8-phenyl-4H-chromen-4-one', '2-morpholin-4-yl-8-phenyl-4H-chromen-4-one', '2-morpholin-4-yl-8-phenylchromen-4-one', '2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one', '2-(morpholin-4-yl)-8-phenylchromen-4-one', '15447-36-6', 'NSC 697286', '31M2U1DVID', '2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE', 'CHEMBL98350', '4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl-', 'CHEBI:65329', 'MFCD00270881', 'NSC-697286', 'SF 1101', 'SF-1101', 'LY2', 'LY-294,002', 'UNII-31M2U1DVID', 'BMK1-D5', 'Lys 294002', '4azt', '2-morpholino-8-phenyl-chromen-4-one', 'Kinome_3543', 'Tocris-1130', '1yi3', 'BiomolKI_000029', 'Lopac-L-9908', '8-Phenyl-2-(morpholin-4-yl)-chromen-4-one', 'BiomolKI2_000037', 'CBiol_002046', 'Lopac0_000710', 'SCHEMBL94377', 'BSPBio_001223', 'KBioGR_000563', 'KBioSS_000563', 'MLS006010131', '2-Morpholino-8-phenylchromone', '4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl', 'GTPL6004', 'DTXSID6042650', 'BCBcMAP01_000117', 'BDBM12915', 'KBio2_000563', 'KBio2_003131', 'KBio2_005699', 'KBio3_001005', 'KBio3_001006', 'EX-A073', 'CZQHHVNHHHRRDU-UHFFFAOYSA-N', 'BCPP000177', 'Bio1_000332', 'Bio1_000821', 'Bio1_001310', 'Bio2_000442', 'Bio2_000922', 'HMS1362M05', 'HMS1792M05', 'HMS1990M05', 'HMS3229G17', 'HMS3403M05', 'HMS3649E04', 'HMS3654M21', 'AMY40921', 'BCP00195', 'HSCI1_000206', 'NSC697286', 'NSC755769', 's1105', 'AKOS017344742', 'BCP9000880', 'CCG-100633', 'CS-0150', 'DB02656', 'NSC-755769', 'SB10965', 'SDCCGSBI-0050688.P003', 'IDI1_002197', 'NCGC00015622-01', 'NCGC00015622-02', 'NCGC00015622-03', 'NCGC00015622-04', 'NCGC00015622-05', 'NCGC00015622-06', 'NCGC00015622-07', 'NCGC00015622-23', 'NCGC00015622-27', 'NCGC00025020-01', 'NCGC00025020-02', 'NCGC00025020-03', 'NCGC00025020-04', 'NCGC00179253-01', 'AC-30295', 'AS-16252', 'HY-10108', 'NCI60_034712', 'SMR002530642', 'SY052711', '2-Morpholin-4-yl-8-phenyl-chromen-4-one', 'LY-924002', 'FT-0660382', 'M2410', 'NS00068117', 'SW217688-2', '2-Morpholino-8-phenyl-4-oxo-4H-1-benzopyran', 'K00235', 'EN300-1692893', 'J-510126', 'Q4042503', 'SR-01000076245-7', 'BRD-K27305650-001-05-9', 'LY-294,002 hydrochloride, solid, >=98% (HPLC)', 'Z211317670', 'LY 294002 - CAS 154447-36-6', '4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl- (9CI)', 'H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl- (9CI)', 'LY 294002; 2-(4-Morpholino)-8-phenyl-4H-1-benzopyran-4-one', '2-(4-morpholino)-8-phenyl-4H-1-benzopyran-4-one', 'EC-000.2341', '4H-1-Benzopyran-4-one,2-(4-morpholinyl)-8-phenyl-', '154447-36-6', 'LY294002', '154447-36-6']	307.120843	3.0074400000000017	positive	mcebio	pluskal_mce_1D2_A11_id
XPRDUGXOWVXZLL-UHFFFAOYSA-N	XPRDUGXOWVXZLL	COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1	COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1	Vidofludimus	"['Vidofludimus', '717824-30-1', '4SC-101', 'SC12267', 'Vidofludimus [INN]', '2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic Acid', 'IMU-838', 'Vidofludimus(4SC-101; SC12267)', 'SC 12267', 'SC-12267', '8Y1PJ3VG81', 'CHEMBL197194', '4sc-101;SC12267', 'NSC-717824', ""2-((3-Fluoro-3'-methoxy-[1,1'-biphenyl]-4-yl)carbamoyl)cyclopent-1-enecarboxylic acid"", '2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid', '2-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid', 'UNII-8Y1PJ3VG81', 'SCHEMBL247888', 'VIDOFLUDIMUS [WHO-DD]', 'GTPL9860', 'BDBM16111', 'DTXSID50431325', 'EX-A546', 'IMU-838 (vidofludimus calcium)', 'HMS3740I15', 'BCP14555', 'EX-A4148', 's7262', 'AKOS026750557', 'CCG-268095', 'CS-3221', 'DB15446', 'SB19828', 'NCGC00345056-01', 'NCGC00345056-02', 'NCGC00345056-04', 'AC-32911', 'AS-56375', 'HY-14908', 'FT-0700354', 'A866371', 'Q27271184', 'B2693-459481', ""2-(3-Fluoro-3'-methoxybiphenyl-4-carbamoyl)cyclopent-1-enecarboxylic acid"", ""2-(3-fluoro-3'-methoxybiphenyl-4-ylcarbamoyl)cyclopent-1-enecarboxylic acid"", ""2-(N-(3-Fluoro-3'-methoxy(1,1'-biphenyl)-4-yl)carbamoyl)cyclopent-1-ene-1-carboxylic acid"", ""1-CYCLOPENTENE-1-CARBOXYLIC ACID, 2-(((3-FLUORO-3'-METHOXY(1,1'-BIPHENYL)-4-YL)AMINO)CARBONYL)-"", ""1-Cyclopentene-1-carboxylic acid,2-[[(3-fluoro-3'-methoxy[1,1'-biphenyl]-4-yl)amino]carbonyl]-"", 'D5H', '4sc-101; SC12267', 'Vidofludimus', 'Vidofludimus', '717824-30-1']"	355.121986	2.781860000000001	both	mcebio	pluskal_mce_1D2_A12_id
RLCLASQCAPXVLM-NSHDSACASA-N	RLCLASQCAPXVLM	CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1	CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O	Mavacamten	['Mavacamten', 'Camzyos', 'MYK-461', '1642288-47-8', 'SAR-439152', '6-[[(1S)-1-phenylethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione', 'Mavacamten [INN]', 'Mavacamten [USAN]', 'QX45B99R3J', 'Mavacamten [WHO-DD]', 'UNII-QX45B99R3J', 'MYK461', '(S)-3-isopropyl-6-((1-phenylethyl)amino)pyrimidine-2,4(1H,3H)-dione', '2,4(1H,3H)-Pyrimidinedione, 3-(1-methylethyl)-6-(((1S)-1-phenylethyl)amino)-', '6-(((1S)-1-Phenylethyl)amino)-3-(propan-2-yl)-1,2,3,4 tetrahydropyrimidine-2,4-dione', '6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione', 'mavacamtenum', 'SAR439152', '2,4(1H,3H)-Pyrimidinedione, 3-(1-methylethyl)-6-[[(1S)-1-phenylethyl]amino]-', '3-(1-Methylethyl)-6-(((1S)-1-phenylethyl)amino)-2,4(1H,3H)-pyrimidinedione', '3-(1-Methylethyl)-6-[[(1S)-1-phenylethyl]amino]-2,4(1H,3H)-pyrimidinedione', '6-(((1S)-1-phenylethyl)amino)-3-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione', '6-{[(1S)-1-phenylethyl]amino}-3-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione', 'XB2', 'Mavacamten (MYK-461)', 'CHEMBL4297517', 'SCHEMBL16320785', 'GTPL11265', '6-{[(1S)-1-phenylethyl]amino}-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Mavacamten [USAN:INN:WHO-DD]', 'RLCLASQCAPXVLM-NSHDSACASA-N', 'EX-A2072', 'BDBM50575174', 's8861', 'WHO 10492', 'DB14921', 'MYK-461; Mavacamten; SAR439152', 'MS-23884', 'SAR-439152; MYK-461', 'HY-109037', 'CS-0031211', 'E83742', '(S)-3-Isopropyl-6-((1-phenylethyl)amino) pyrimidine-2,4(1H,3H)-dione', '(S)-3-Isopropyl-6-((1-phenylethyl)amino)pyrimidine-2, 4(1H,3H)-dione', '(S)-3-Isopropyl-6-(1-phenylethylamino)pyrimidine-2,4(1H,3H)-dione', 'MYK461; SAR439152', 'Mavacamten', 'Mavacamten', '1642288-47-8']	273.147727	3.6550600000000015	both	mcebio	pluskal_mce_1D2_A12_id
BQSJTQLCZDPROO-UHFFFAOYSA-N	BQSJTQLCZDPROO	Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1	Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1	Febuxostat	['Febuxostat', '144060-53-7', 'Adenuric', 'Uloric', '2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid', 'Feburic', 'Tei 6720', 'TMX-67', 'TMX 67', 'Tei-6720', '2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid', 'Zurig', 'Donifoxate', 'Febuxostatum', 'Febuday', 'Goturic', 'Goutex', 'NSC-758874', 'UNII-101V0R1N2E', 'Febuxostat (Uloric)', 'DTXSID8048650', '101V0R1N2E', '2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID', '5-Thiazolecarboxylic acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-', 'CHEMBL1164729', 'DTXCID1028576', 'CHEBI:31596', 'MX-67', '2-(3-Cyano-4-(2-methylpropoxy)phenyl)-4-methylthiazole-5-carboxylic acid', 'NSC 758874', 'Febuxostat [USAN]', 'NCGC00182059-02', 'FEBUXOSTAT (MART.)', 'FEBUXOSTAT [MART.]', '5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-', '2-(3-CYANO-4-ISOBUTOXYPHENYL)-4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID', 'SMR002529566', 'Uloric (TN)', 'CAS-144060-53-7', '2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid', '2-(3-Cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylic acid', 'Febric', 'Febuxostat (JAN/USAN/INN)', 'Febuxostat [USAN:INN:BAN]', '2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-1,3-thiazole-5-carboxylic acid', 'Febuxostat- Bio-X', 'Feburic (TN)', 'SPIRAMYCINADIPATE', '111GE013', 'FEBUXOSTAT [MI]', 'FEBUXOSTAT [INN]', 'FEBUXOSTAT [JAN]', 'S1547', 'FEBUXOSTAT [VANDF]', 'FEBUXOSTAT [WHO-DD]', 'Febuxostat,Uloric, TMX-67', 'MLS004774136', 'MLS006011568', 'FEBUXOSTAT [EMA EPAR]', 'SCHEMBL249339', 'GTPL6817', 'thyl-thiazole-5-carboxylic acid', 'FEBUXOSTAT [ORANGE BOOK]', 'Febuxostat, >=98% (HPLC)', 'M04AA03', 'BQSJTQLCZDPROO-UHFFFAOYSA-N', 'BCPP000233', 'HMS3264C20', 'HMS3655C03', 'HMS3673M21', 'HMS3743I09', 'HMS3868J03', 'Pharmakon1600-01504286', 'BCP02342', 'WZB81950', 'Tox21_113004', 'AC-425', 'BDBM50320491', 'FD7322', 'MFCD00871598', 'NSC758874', 'AKOS015841695', 'Tox21_113004_1', 'BCP9000679', 'BS-1018', 'CCG-213303', 'CS-0403', 'DB04854', 'PB33929', '2-(3-Cyano-4-isobutoxy-phenyl)-4-me', 'NCGC00182059-03', 'BC164443', 'HY-14268', 'AM20090760', 'F0847', 'FT-0601639', 'NS00004138', 'SW219283-1', 'D01206', 'EN300-122360', 'AB01274796-01', 'AB01274796_02', 'AB01274796_03', 'Q417296', 'SR-01000940023', 'Q-100164', 'SR-01000940023-2', 'BRD-K48367671-001-01-8', 'Z1541759499', '2-(3-cyano-4-isobutyloxy)-phenyl-4-methyl-5-thiazolecarboxylic acid', '2-(3-cyano-4-isobutoxyphenyl)-4-methyl- 1,3-thiazole-5-carboxylic acid', 'C16H16N2O3S', 'ACT06289', 'BBL036503', 'STL559020', 'TEI 6720; TMX 67', 'Febuxostat', 'Febuxostat', '144060-53-7']	316.088163	2.716640000000001	both	mcebio	pluskal_mce_1D2_A12_id
FJYRBJKWDXVHHO-UHFFFAOYSA-N	FJYRBJKWDXVHHO	O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O	O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O	Enarodustat	['Enarodustat', '1262132-81-9', 'JTZ-951', 'JTZ 951', 'Enarodustat [INN]', '2-[[7-oxo-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid', 'JSK7TUA223', 'Enarodustat (JAN)', 'ENARODUSTAT [JAN]', '(7-Hydroxy-5-phenethyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)glycine', '2-(7-Hydroxy-5-phenethyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamido)acetic acid', 'Glycine, N-((7-hydroxy-5-(2-phenylethyl)(1,2,4)triazolo(1,5-a)pyridin-8-yl)carbonyl)-', '2-{[7-oxo-5-(2-phenylethyl)-3H,7H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]formamido}acetic acid', 'Enaroy', 'Enarodustat (JTZ-951)', 'UNII-JSK7TUA223', 'ENARODUSTAT [WHO-DD]', 'JTZ951', 'SCHEMBL1481440', 'CHEMBL4297619', 'GTPL11828', 'JTZ-951JTZ-951', 'C17H16N4O4', 'DTXSID901336902', 'EX-A4798', 's9656', 'AKOS040741697', 'DB14985', 'compound 14 [PMID: 29259755]', 'AC-36543', 'BJ162590', 'MS-25187', 'HY-109057', 'CS-0031647', 'D11523', 'N-((7-Hydroxy-5-(2-phenylethyl)(1,2,4)triazolo(1,5-a)pyridin-8-yl)carbonyl)glycine', 'J3.610.459G', 'N-[[7-Hydroxy-5-phenethyl-[1,2,4]triazolo[1,5-a]pyridine-8-yl]carbonyl]glycine', '1494680-11-3', 'Enarodustat', 'Enarodustat', '1262132-81-9']	340.117155	1.14375	both	mcebio	pluskal_mce_1D2_A12_id
SDMBRCRVFFHJKR-UHFFFAOYSA-N	SDMBRCRVFFHJKR	CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O	CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O	Gemcabene	"['Gemcabene', '183293-82-5', 'Gemcabene [INN]', 'PD-72953', 'B96UX1DDKS', ""6,6'-Oxybis(2,2-dimethylhexanoic acid)"", ""Hexanoic acid, 6,6'-oxybis[2,2-dimethyl-"", 'UNII-B96UX1DDKS', '6-(5-Carboxy-5-methyl-hexyloxy)-2,2-dimethyl-hexanoic acid', 'PD 72953', ""6,6'-Oxybis(2,2-dimethylhexanoic) acid"", 'SCHEMBL761631', '6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid', 'CHEMBL2110686', 'DTXSID60171407', 'SDMBRCRVFFHJKR-UHFFFAOYSA-N', 'BCP34011', 'AKOS040733245', 'DB05123', 'PD72953', 'AC-35730', 'MS-24364', 'HY-109567', 'CS-0031888', 'FT-0743032', 'NS00068768', ""2,2,2',2'-Tetramethyl-6,6'-oxydihexanoic acid"", ""HEXANOIC ACID, 6,6'-OXYBIS 2,2-DIMETHYL-"", 'Q27095571', 'PD72953; PD 72953; PD-72953', '6-(5-carboxy-5-methylhexoxy)-2,2-dimethyl-hexanoic acid', 'DA-36793', 'Gemcabene', 'Gemcabene', '183293-82-5']"	302.209324	3.5652000000000017	negative	mcebio	pluskal_mce_1D2_A12_id
GOTYRUGSSMKFNF-UHFFFAOYSA-N	GOTYRUGSSMKFNF	Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	Lenalidomide	['Lenalidomide', '191732-72-6', 'Revlimid', 'Revimid', '3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione', 'CC-5013', 'CDC 501', 'CDC-501', 'Lenalidomide (CC-5013)', '3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', 'IMiD3', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-', 'CC 5013', '3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione', 'Lenadoamide', 'NSC-747972', 'UNII-F0P408N6V4', 'DTXSID8046664', 'CHEBI:63791', 'ENMD 0997', 'HSDB 8220', 'C13H13N3O3', 'F0P408N6V4', 'SYP-1512', 'Revlimid (TN)', '(3S)-3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', '1-oxo-2-(2,6-dioxopiperidin-3-yl)-4-aminoisoindoline', 'DTXCID6026664', 'MFCD07772307', 'NSC 747972', 'NCGC00167491-01', 'Lenalidomide [USAN]', '3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione', 'LENALIDOMIDE (MART.)', 'LENALIDOMIDE [MART.]', 'Revlimid (lenalidomide)', '3-(4-Amino-1-oxo-1,3-dihydro-isoindol-2-yl)-piperidine-2,6-dione', 'IMiD3 cpd', 'CAS-191732-72-6', 'Lenalidomide (USAN/INN)', 'lenalidomidum', 'Lenalidomida', 'Lenalidomide [USAN:INN:BAN]', 'ENMD-0997', 'IMID-5013', 'CDC-5013', '443912-14-9', 'LENALIDOMIDE [MI]', 'LENALIDOMIDE [INN]', 'LENALIDOMIDE [JAN]', 'CHEMBL848', 'Revlimid (TN) (Celgene)', 'LENALIDOMIDE [VANDF]', 'SCHEMBL32978', 'MLS003899194', 'LENALIDOMIDE [WHO-DD]', 'GTPL7331', 'SCHEMBL1980410', 'LENALIDOMIDE [EMA EPAR]', '3-(4-Amino-1-oxo-2-isoindolinyl)piperidine-2,6-dione', 'SCHEMBL26646478', 'BDBM65454', 'L04AX04', 'GOTYRUGSSMKFNF-UHFFFAOYSA-N', '3-(7-Amino-3-oxo-1H-isoindol-2-yl)-piperidine-2,6-dione', 'BCPP000186', 'HMS3654G07', 'HMS3674C05', 'LENALIDOMIDE [ORANGE BOOK]', 'BCP01390', 'HY-A0003', 'Revlimid, Lenalidomide, CC-5013', 'Tox21_112492', 'AC-914', 'NSC703813', 'NSC747972', 's1029', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H- isoindol-2-yl)-', 'AKOS005146276', 'AKOS005174869', 'Tox21_112492_1', 'BCP9000847', 'CCG-264781', 'CS-0125', 'DB00480', 'KS-1207', 'SB66166', 'NCGC00167491-02', 'NCGC00167491-03', 'NCGC00167491-04', 'BL164614', 'BP-27972', 'SMR002529986', 'SY047646', 'AM20050439', 'FT-0659651', 'FT-0670758', 'FT-0670759', 'NS00003666', 'SW218084-2', 'D04687', 'EN300-118706', 'AB01273975-01', 'AB01273975-02', 'AB01273975_03', 'Q425681', 'SR-01000883999', 'Q-101410', 'SR-01000883999-1', '1-Oxo-4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole', 'Z1515385074', '2, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-', '3-(4-amino-1,3-dihydro-1-oxo-2h-isoindol-2-yl)-2,6-piperidinedione', '3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-dioxopiperidine', '3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-piperidinedione', '(3RS)-3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', '4-amino-2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one', 'Lenalidomide hemihydrate', '847871-99-2', 'Lenalidomide hydrate', 'Lenalidomide hydrate [JAN]', 'UNII-XQT0NAW8WD', 'XQT0NAW8WD', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-, hydrate (2:1)', '(+/-)-2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-, hydrate (2:1)', '3-(4-amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione hemihydrate', 'Lenalidomide hydrate (JAN)', '3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;hydrate', 'bis(3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione) hydrate', 'Lenalidomide (hemihydrate)', 'SCHEMBL33695', '3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione,hydrate', 'XIB87199', 'AKOS030526922', 'LENALIDOMIDE HEMIHYDRATE [WHO-DD]', 'PD038108', 'TS-08295', 'D09813', 'A914967', 'Q27293963', 'ALBB-015321', 'STK639603', 'EC-000.2340', 'CC-5013 hemihydrate;CC5013 hemihydrate;CC 5013 hemihydrate', 'CC-5013 hemihydrate', 'Lenalidomide', 'Lenalidomide (hemihydrate)', '847871-99-2']	259.095691	-0.4602300000000005	positive	mcebio	pluskal_mce_1D2_A12_id
ZIMGGGWCDYVHOY-UHFFFAOYSA-N	ZIMGGGWCDYVHOY	N=c1nc(N2CCCCC2)cc(N)n1O	N=c1nc(N2CCCCC2)cc(N)n1O	minoxidil	"['minoxidil', '38304-91-5', 'Rogaine', 'Loniten', 'Minoximen', 'Regaine', 'Theroxidil', 'Alopexil', 'Alostil', 'Tricoxidil', 'Lonolox', 'Normoxidil', 'Prexidil', 'Minodyl', 'Pierminox', 'RiUP', 'Mintop', '2,4-Pyrimidinediamine, 6-(1-piperidinyl)-, 3-oxide', 'U-10858', '6-(1-Piperidinyl)-2,4-pyrimidinediamine 3-oxide', '3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine', 'CHEBI:6942', '6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide', 'U-10,858', '6-Amino-1,2-dihydro-1-hydroxy-2-imino-4-piperidinopyrimidine', 'MFCD00063409', 'NSC-757106', 'MLS000028566', 'DTXSID9040685', '6-amino-2-imino-4-(piperidin-1-yl)-1,2-dihydropyrimidin-1-ol', '6-(1-Piperidinyl)pyrimidine-2,4-diamine 3-oxide', 'Minossidile [Italian]', 'Minoxidilum [INN-Latin]', 'NCGC00015673-08', 'Minoxidilum', 'SMR000058963', 'CAS-38304-91-5', 'Apo-Gain', 'U10858', '6-Piperidin-1-ylpyrimidine-2,4-diamine 3-oxide', '2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate', 'DTXCID7020685', 'Neoxidil', 'Avacor and Mintop', 'SMR000326812', 'Loniten (TN)', 'Rogaine (TN)', 'Riup (TN)', '2,4-Diamino-6-piperidinopyrimidine 3-oxide', 'SR-01000075331', 'SR-05000001479', 'Regaine For Men', 'Minoxidil,(S)', 'Regaine For Women', 'Prestwick_521', '3-hydroxy-2-imino-6-(1-piperidyl)pyrimidin-4-amine', 'TM-160', ""Men''''s Rogaine"", ""Women''''s rogaine"", 'Rogaine Extra Strength', 'pyrimidin-1(2H)-ol', 'Spectrum_000969', 'Tocris-0583', 'MINOXIDIL [INN]', 'MINOXIDIL [JAN]', 'MINOXIDIL [MI]', 'Minoxidil Extra Strength', 'MINOXIDIL [HSDB]', 'MINOXIDIL [INCI]', 'MINOXIDIL [USAN]', 'regid855572', 'Opera_ID_1150', 'Prestwick0_000020', 'Prestwick1_000020', 'Prestwick2_000020', 'Prestwick3_000020', 'Spectrum2_001053', 'Spectrum3_000509', 'Spectrum4_000063', 'Spectrum5_001299', 'Lopac-M-4145', 'MINOXIDIL [VANDF]', 'M1389', 'CHEMBL802', 'MINOXIDIL [MART.]', 'M 4145', 'MINOXIDIL [USP-RS]', 'MINOXIDIL [WHO-DD]', 'Minoxidil (U-10858)', 'Minoxidil (JAN/USP/INN)', 'CBiol_001798', 'Lopac0_000786', 'SCHEMBL29698', 'BSPBio_000059', 'BSPBio_001385', 'BSPBio_002037', 'KBioGR_000105', 'KBioGR_000585', 'KBioSS_000105', 'KBioSS_001449', '6-(1-piperidinyl)-2,4-pyrimidinediamine-3-oxide', 'MLS000859953', 'MLS001077294', 'DivK1c_000160', 'SCHEMBL232565', 'SPECTRUM1500415', 'SPBio_001006', 'SPBio_001980', 'BPBio1_000065', 'CHEMBL609587', 'GTPL4254', 'Minoxidil, >=99% (TLC)', 'SGCUT00112', 'MINOXIDIL [ORANGE BOOK]', 'CHEMBL1372483', 'MINOXIDIL [EP MONOGRAPH]', 'BCBcMAP01_000193', 'BDBM81463', 'CHEBI:92128', 'HMS500H22', 'KBio1_000160', 'KBio2_000105', 'KBio2_001449', 'KBio2_002673', 'KBio2_004017', 'KBio2_005241', 'KBio2_006585', 'KBio3_000209', 'KBio3_000210', 'KBio3_001537', 'MINOXIDIL [USP MONOGRAPH]', 'NINDS_000160', 'ZFMITUMMTDLWHR-UHFFFAOYSA-N', 'ZIMGGGWCDYVHOY-UHFFFAOYSA-N', 'BCPP000162', 'Bio1_000084', 'Bio1_000573', 'Bio1_001062', 'Bio2_000105', 'Bio2_000585', 'HMS1361F07', 'HMS1568C21', 'HMS1791F07', 'HMS1920P03', 'HMS1989F07', 'HMS2089L08', 'HMS2091F20', 'HMS2095C21', 'HMS2233E04', 'HMS2235N21', 'HMS3259P21', 'HMS3262M14', 'HMS3266O06', 'HMS3371E15', 'HMS3372M19', 'HMS3402F07', 'HMS3411G16', 'HMS3675G16', 'HMS3712C21', 'Pharmakon1600-01500415', 'BCP01409', 'CAS_4201', 'HY-B0112', 'NSC_4201', 'to_000070', 'Tox21_110193', 'Tox21_500786', 'BDBM50237593', 'CCG-40112', 'HB1094', 'MFCD00072128', 'NSC757106', 's1383', 'AKOS015920078', 'AKOS016339636', 'Tox21_110193_1', '6-amino-2-imino-4-(piperidin-1-yl)', 'AC-5271', 'BCP9000929', 'CCG-220020', 'CS-1867', 'DB00350', 'GS-3605', 'KS-5164', 'LP00786', 'NC00686', 'SDCCGSBI-0050764.P005', 'IDI1_000160', 'IDI1_033855', 'SMP1_000192', 'NCGC00015673-01', 'NCGC00015673-02', 'NCGC00015673-03', 'NCGC00015673-04', 'NCGC00015673-05', 'NCGC00015673-06', 'NCGC00015673-07', 'NCGC00015673-09', 'NCGC00015673-10', 'NCGC00015673-11', 'NCGC00015673-13', 'NCGC00015673-20', 'NCGC00018278-01', 'NCGC00018278-02', 'NCGC00018278-03', 'NCGC00018278-04', 'NCGC00024666-01', 'NCGC00024666-02', 'NCGC00024666-03', 'NCGC00024666-04', 'NCGC00024666-05', 'NCGC00024666-06', 'NCGC00024666-07', 'NCGC00024666-08', 'NCGC00179672-01', 'NCGC00261471-01', 'BD164673', 'PD003089', 'SY075383', 'SBI-0050764.P004', '2,6-Diamino-4-piperidinopyrimidine 1-Oxide', '5965120SH1', 'AB00513797', 'EU-0100786', 'FT-0620793', 'NS00014997', 'D00418', 'EN300-121204', 'H10337', 'O10620', '6-(1-Piperidinyl)-2,4-pyrimidinediamine3-oxide', 'AB00052047-08', 'AB00052047_09', 'AB00052047_10', 'AB00513797-02', 'A824098', 'Q424165', 'Q-201408', 'SR-01000075331-1', 'SR-01000075331-3', 'SR-01000075331-5', 'SR-05000001479-1', 'SR-05000001479-2', '2,4-DIAMINO-6-PIPERIDINOPYRIMIDINE 3-OXIDE.', '3-hydroxy-2-imino-6-(1-piperidinyl)-4-pyrimidinamine', 'BRD-K06902185-001-05-2', 'BRD-K06902185-001-10-2', 'BRD-K14888893-001-02-3', 'Minoxidil, British Pharmacopoeia (BP) Reference Standard', 'Z1541638524', 'Minoxidil, European Pharmacopoeia (EP) Reference Standard', '2-azanylidene-3-oxidanyl-6-piperidin-1-yl-pyrimidin-4-amine', '6-amino-1,2-dihydro-1-hydroxy-2-imino-4-piperidino-pyrimidine', 'Minoxidil, United States Pharmacopeia (USP) Reference Standard', 'Minoxidil for system suitability, European Pharmacopoeia (EP) Reference Standard', '3-oxido-6-piperidin-1-ylpyrimidin-3-ium-2,4-diamine', 'Kopdil', '6-amino-2-imino-4-(piperidin-1-yl)pyrimidin-1(2H)-ol', 'ACT04612', 'STL453211', '16317-69-4', 'minoxidil', 'Minoxidil', '38304-91-5']"	209.12766	0.3110400000000001	positive	mcebio	pluskal_mce_1D2_A12_id
XIYOPDCBBDCGOE-IWVLMIASSA-N	XIYOPDCBBDCGOE	C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2	C=C1c2c(C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2	methacycline	['methacycline', 'Metacycline', '914-00-1', 'Rondomycin', 'Methylenecycline', 'Tri-methacycline', 'Methacyclinum', '6-Methyleneoxytetracycline', 'Metacyclinum', 'Metaciclina', '6-Methylene-5-oxytetracycline', '6-Methylene-5-hydroxytetracycline', 'GS-2876', '6-Deoxy-6-demethyl-6-methylene-5-oxytetracycline', 'Bialatan', '6-Demethyl-6-deoxy-5-hydroxy-6-methylenetetracycline', 'Methacycline base', 'Metacycline (INN)', 'Metacycline [INN]', 'Methacycline amphoteric', 'MOTC', 'CHEBI:6805', 'Methacycline (USAN)', 'IR235I7C5P', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide', 'Oxytetracycline, 6-methylene-', 'METHACYCLINE [USAN]', '(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Metacyclinum [INN-Latin]', 'Methacycline [USAN:BAN]', 'Metaciclina [INN-Spanish]', '(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, (4S,4aR,5S,5aR,12aS)-', 'GS 2876', 'HSDB 3118', 'EINECS 213-017-5', 'UNII-IR235I7C5P', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-', 'Spectrum_000381', 'Prestwick0_000964', 'Prestwick1_000964', 'Prestwick2_000964', 'Prestwick3_000964', 'Spectrum2_001398', 'Spectrum3_000917', 'Spectrum4_001016', 'Spectrum5_001576', 'METHACYCLINE [MI]', 'METHACYCLINE [HSDB]', 'SCHEMBL4014', 'SCHEMBL4015', 'METHACYCLINE [VANDF]', 'BSPBio_000967', 'DOXYCYCLINE IMPURITY B', 'KBioGR_001511', 'KBioSS_000861', 'METACYCLINE [WHO-DD]', 'METHACYCLINE [MART.]', 'DivK1c_000591', 'SPBio_001416', 'SPBio_002888', 'BPBio1_001065', 'CHEMBL249837', 'DTXSID2023272', 'SCHEMBL19555132', 'KBio1_000591', 'KBio2_000861', 'KBio2_003429', 'KBio2_005997', 'KBio3_001894', 'MHIGBKBJSQVXNH-IWVLMIASSA-N', 'NINDS_000591', 'KUC106428N', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYLENE-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,12A.ALPHA.))-', 'BCP24961', 'KSC-12-231A', 'BDBM50103629', 'BDBM50565697', 'AKOS015961140', 'DB00931', 'IDI1_000591', 'NCGC00179358-01', 'NCGC00179358-03', 'NCGC00179358-05', 'AC-13213', 'SBI-0051637.P002', 'AB00514707', 'NS00011900', 'C07654', 'D04972', 'AB00053593-03', 'AB00053593_04', 'AB00053593_05', 'EN300-7481364', 'DOXYCYCLINE HYCLATE IMPURITY B [EP IMPURITY]', 'Q2365033', 'DOXYCYCLINE MONOHYDRATE IMPURITY B [EP IMPURITY]', '(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '3963-95-9', 'Methacycline (hydrochloride)', 'METHACYCLINE HYDROCHLORIDE', 'Methacycline HCl', 'Metacycline hydrochloride', 'Adriamicina', 'Ciclobiotic', 'Germiciclin', 'Metadomus', 'Londomycin', 'NSC-356465', 'NSC-757835', '9GJ0N7ZAP0', 'CHEBI:6806', 'Methacycline HCl (Physiomycine)', 'DTXSID5045382', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, (4S,4aR,5S,5aR,12aS)-', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride', 'Globociclina', 'Metilenbiotic', 'Physiomycine', 'Megamycine', 'Optimycin', 'Rindex', 'DTXCID3025382', 'Metacycline hydrochloride 100 microg/mL in Acetonitrile', 'Metacycline HCl', 'Methacycline monohydrochloride', 'C22H23ClN2O8', '3963-45-9', 'EINECS 223-568-3', 'UNII-9GJ0N7ZAP0', 'NSC 356465', 'SR-05000001769', 'Methacycline hydrochloride [USP]', 'Rondomycin (TN)', 'Methacycline hydrochloride (Physiomycine)', '(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride', '2-Naphthacenecarboxamide,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, (4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,12a.alpha.))-', '2-Naphthacenecarboxamide,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, [4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,12a.alpha.)]-', 'Metacyclin hydrochloride', 'NCGC00016645-01', 'CAS-3963-95-9', 'Metacycline hydrochloride RS', 'MLS000766829', 'SCHEMBL127702', 'SPECTRUM1501104', 'CHEMBL2146123', 'Doxycycline Impurity B HCl salt', 'DTXSID10947932', 'HMS1571A09', 'HMS1921D15', 'Pharmakon1600-01501104', '(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride', '4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide,hydrochloride', '6-Demethyl-6-deoxy-6-methyleneoxytetracycline monohydrochloride', 'HY-B0449', 'Tox21_110542', 'CCG-39016', 'MFCD04972012', 'NSC356465', 'NSC757835', 's2527', 'Methacycline hydrochloride (JAN/USP)', 'AKOS015924655', 'Tox21_110542_1', 'AC-4567', 'KS-1240', 'METHACYCLINE HYDROCHLORIDE [MI]', 'METHACYCLINE HYDROCHLORIDE [JAN]', 'NCGC00179358-04', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-', '2507-30-4', 'METACYCLINE HYDROCHLORIDE [WHO-DD]', 'METHACYCLINE HYDROCHLORIDE [MART.]', 'METHACYCLINE HYDROCHLORIDE [VANDF]', 'METHACYCLINE HYDROCHLORIDE [USP-RS]', 'C08029', 'D00849', 'METHACYCLINE HYDROCHLORIDE [ORANGE BOOK]', '9beta-?Androsta-?4,?6-?diene-?3,?17-?dione', 'METHACYCLINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-05000001769-2', 'Q27107336', 'Methacycline hydrochloride, VETRANAL(TM), analytical standard', 'Methacycline hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Methacycline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, [4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,12a.alpha.)]', '4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid--hydrogen chloride (1/1)', 'methacycline', 'Methacycline (hydrochloride)', '3963-95-9']	442.137616	-1.1663299999999983	both	mcebio	pluskal_mce_1D2_A12_id
ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	ZAIPMKNFIOOWCQ	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	cephalexin	['cephalexin', 'Cefalexin', '15686-71-2', 'Cephacillin', 'Keflex', 'Ceporexin', 'Cepexin', 'Cephalexine', 'Cephalexinum', 'Ceporexine', 'Celexin', 'Cepastar', 'Ceporex', 'Keflet', 'Sinthecillin', 'Alcephin', 'Alsporin', 'Carnosporin', 'Cefablan', 'Cefaleksin', 'Cefalexina', 'Cefalexine', 'Cefalexinum', 'Cefaloto', 'Cephanasten', 'Durantel', 'Mamalexin', 'Uphalexin', 'Cefadin', 'Ceforal', 'Felexin', 'Pyassan', 'Tepaxin', 'Cefadina', 'Cefaseptin', 'Cephaxin', 'Cophalexin', 'Erocetin', 'Factagard', 'Inphalex', 'Kefalospes', 'Kekrinal', 'Lafarine', 'Lexibiotico', 'Lopilexin', 'Madlexin', 'Mamlexin', 'Medoxine', 'Neolexina', 'Ortisporina', 'Sartosona', 'Sencephalin', 'Servispor', 'Sialexin', 'Sporicef', 'Sporidex', 'Tokiolexin', 'Zozarine', 'Alexin', 'Cefadal', 'Cefalin', 'Cefovit', 'Cephin', 'Ibilex', 'Ibrexin', 'Kefolan', 'Kidolex', 'Larixin', 'Lenocef', 'Lonflex', 'Neokef', 'Oracef', 'Oriphex', 'Oroxin', 'Ospexin', 'Pectril', 'Roceph', 'Sanaxin', 'Sepexin', 'Syncle', 'Synecl', 'Voxxim', 'Winlex', 'Cefax', 'Cepol', 'Check', 'Fexin', 'Nufex', 'Syncl', 'Ceporex Forte', 'Cefa-iskia', 'Ceporexin-E', 'Durantel DS', 'L-Keflex', 'Cefalessina', 'Cephalexin anhydrous', 'Ed A-Ceph', 'Novolexin', 'Palitrex', 'Biocef', 'Keforal', 'Roceph Distab', 'Cefalessina [DCIT]', 'Panixine Disperdose', 'Ceflax', 'Cefalexine [INN-French]', 'Cefalexinum [INN-Latin]', 'Lilly 66873', 'Cefalexina [INN-Spanish]', 'Cerexin', 'Optocef', 'Cefalexin anhydrous', '7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid', 'Anhydrous cephalexin', 'Taicelexin', 'Cerexins', 'CHEBI:3534', 'HSDB 3022', '7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid', 'Anhydrous cefalexin', 'EINECS 239-773-6', 'Cefalexin [INN]', 'Ceffanex', 'UNII-5SFF1W6677', 'BRN 0965503', 'CEFADROS', 'CEPHAMASTEN', 'EFALEXIN', 'GARASIN', 'IWALEXIN', 'KEFLORIDINA', 'ORACOCIN', 'CEX', 'DTXSID9022780', '5SFF1W6677', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta3-cephem-4-carboxylic acid', 'SQ 20248', 'CHEMBL1727', 'DTXCID002780', 'LILLY-66873', 'NSC 758162', '(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00159522-02', 'NSC-758162', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-methyl-8-oxo-, (6R,7R)-', 'L-Cephalexin', 'Cephalexin 1-hydrate', 'CEPHALEXIN (USP-RS)', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))-', 'Cephalexin [USAN:BAN]', '(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR000338536', 'CEPHALEXIN (USP MONOGRAPH)', 'S 6437', 'CAS-15686-71-2', 'Keflex (TN)', 'CEFALEXIN MONOHYDRATE (EP IMPURITY)', 'CEFALEXIN MONOHYDRATE (EP MONOGRAPH)', 'Amplex', '7beta-((2R)-2-amino-2-phenylacetamido)-3-methyl-3,4-didehydrocepham-4-carboxylic acid', '7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid', 'Cefalexin,(S)', '(6R,7R)-7-(((2R)-2-amino-2-phenylacetyl)amino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-AMINO-2-PHENYLACETAMIDO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '34632-04-7', 'Cefalexin (JP17)', 'Cephalexin (Cefalexin)', 'CEFALEXIN [JAN]', 'CEPHALEXIN [MI]', 'Prestwick0_000358', 'Prestwick1_000358', 'Prestwick2_000358', 'Prestwick3_000358', 'CEPHALEXIN [HSDB]', 'Epitope ID:117132', 'CEFALEXIN [WHO-DD]', 'SCHEMBL2961', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta (sup 3)-cephem-4- carboxylic acid', 'BSPBio_000455', '(6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'MLS000759527', 'MLS001424036', 'SPBio_002376', 'BPBio1_000501', 'GTPL4832', 'ZAIPMKNFIOOWCQ-UEKVPHQBSA-N', 'BCPP000289', 'HMS2051A04', 'HY-B0200', 'Tox21_111740', 'BDBM50139896', 'MFCD00056877', 'AKOS004119846', 'Tox21_111740_1', 'BCP9000509', 'CCG-100831', 'CS-2137', 'DB00567', 'NC00081', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta (sup 3)-cephem-4-carboxylic acid', 'NCGC00159522-03', 'NCGC00159522-05', '(6R,7R)-7-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-amino-2-phenylacetamido)-3-methyl-8-oxo-, D-', 'DS-11971', 'NS00098606', 'Cefalexin, VETRANAL(TM), analytical standard', 'C-2660', 'C06895', 'D00263', 'H10995', 'S-6437', 'Cefalexin 1000 microg/mL in Acetonitrile:Water', 'Cephalexin, Antibiotic for Culture Media Use Only', 'Q411417', 'Q-200819', 'BRD-K90733503-002-03-6', 'Cefalexin, British Pharmacopoeia (BP) Reference Standard', 'Z1880962282', 'Cephalexin monohydrate, Antibiotic for Culture Media Use Only', '7-(D-alpha-amino-phenylacetamido)-3-methyl-3-cepheme-4-carboxylic acid', 'Cephalexin, Pharmaceutical Secondary Standard; Certified Reference Material', '7-(D-.ALPHA.-AMINO-.ALPHA.-PHENYLACETAMIDO)-3-METHYL-3-CEPHEM-4-CARBOXYLIC ACID', '7-(D-alpha-AMINO-alpha-PHENYLACETAMIDO)-3-METHYL-3-CEPHEM-4-CARBOXYLIC ACID', '(6R,7R)-7-((2R)-2-Amino-2-phenylacetylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-Amino-2-phenyl-acetylamino)-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINOPHENYLACETYL)AMINO)-3-METHYL-8-OXO-,(6R-(6.ALPHA.,7.BETA.(R*)))-', 'Keftab', 'Cefalexin; Cephacillin', 'cephalexin', 'Cephalexin', '15686-71-2']	347.093977	0.3901900000000013	missing	mcebio	pluskal_mce_1D2_A12_id
GRBHNQFQFHLCHO-BHMAJAPKSA-N	GRBHNQFQFHLCHO	C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	LUPENONE	['LUPENONE', '1617-70-5', 'Lup-20(29)-en-3-one', 'lupeone', 'CHEMBL486393', 'CHEBI:67823', 'Lup-20(30)-en-3-one', '(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one', 'NSC 281807', 'SCHEMBL1224027', 'BAA61770', 'HY-N2590', 'BDBM50241944', 'MFCD00083578', 'AKOS016009444', 'AC-35031', 'AS-78715', 'CS-0022942', 'C16990', 'A883058', 'Q27136299', '(1R,3aR,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta[a]chrysen-9-one', '(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one', '(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,11b,12,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one', 'LUPENONE', 'Lupenone', '1617-70-5']	424.370516	8.233000000000008	missing	mcebio	pluskal_mce_1D2_A12_id
YOHLRCOPRAVUCJ-UHFFFAOYSA-N	YOHLRCOPRAVUCJ	COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC	COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC	c-Kit-IN-3	['c-Kit-IN-3', '2363169-01-9', 'CHEMBL4577779', '2-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)acetamide', '2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide', 'CHMFL-KIT-64', 'SCHEMBL22104156', 'GTPL10420', 'YOHLRCOPRAVUCJ-UHFFFAOYSA-N', 'BDBM50515229', 'AKOS040732692', 'compound 18 [PMID: 31250638]', 'TS-07711', 'HY-128704', 'CS-0098628', 'c-Kit-IN-3', 'c-Kit-IN-3', '2363169-01-9']	516.106369	4.129610000000003	both	mcebio	pluskal_mce_1D2_A13_id
IIKVQQNZHGBYGQ-KNTRCKAVSA-N	IIKVQQNZHGBYGQ	CCCC(NC(=O)C(C#N)=Cc1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1	CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1	EOAI3402143	['EOAI3402143', '1699750-95-2', '(E)-2-Cyano-3-(3,6-dichloropyridin-2-yl)-N-(1-(4-(2-morpholinoethoxy)phenyl)butyl)acrylamide', 'morpholin-4-yl-ethoxy)-phenyl]-butyl}-acrylamide', '(2E)-2-cyano-3-(3,6-dichloropyridin-2-yl)-N-(1-{4-[2-(morpholin-4-yl)ethoxy]phenyl}butyl)prop-2-enamide', '(E)-2-cyano-3-(3,6-dichloropyridin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide', 'CHEMBL4287357', 'SCHEMBL16647263', 'SCHEMBL17986430', 'IIKVQQNZHGBYGQ-KNTRCKAVSA-N', '2-Cyano-3-(3,6-dichloro-pyridin-2-yl)-N-{1-[4-(2- morpholin-4-yl-ethoxy)-phenyl]-butyl}-acrylamide', 'EX-A3825', 'ZSC75095', 'MFCD31692368', 's6877', 'AKOS040733108', 'MS-29351', 'D81247', 'EN300-23308289', 'Z3476101194', '2-Cyano-3-(3,6-dichloro-pyridin-2-yl)-N-{1-[4-(2-', 'EOAI3402143', 'EOAI3402143', '1699750-95-2']	502.153846	4.092150000000004	both	mcebio	pluskal_mce_1D2_A13_id
PEOQAZBGLOADFJ-UHFFFAOYSA-N	PEOQAZBGLOADFJ	Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O	Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O	CeMMEC1	['CeMMEC1', '440662-09-9', 'N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide', 'N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide', 'CeMMEC1?', 'Oprea1_520920', 'SCHEMBL20942542', 'BCP19839', 'EX-A1815', 'EiM08-22966', 'AKOS005754739', 'AC-35499', 'MS-25094', 'HY-111445', 'CS-0040872', 'Z1863671528', 'N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-METHYL-1-OXO-1,2-DIHYDRO-4-ISOQUINOLINECARBOXAMIDE', 'STL155079', 'N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide', 'CeMMEC1', 'CeMMEC1', '440662-09-9']	336.111007	1.6733299999999998	both	mcebio	pluskal_mce_1D2_A13_id
OBWHQJYOOCRPST-UHFFFAOYSA-N	OBWHQJYOOCRPST	O=c1c(O)c(-c2ccc(O)cc2)oc2c1ccc(O)c2	O=c1c(O)c(-c2ccc(O)cc2)oc2c1ccc(O)c2	3,7,4'-Trihydroxyflavone	"[""3,7,4'-Trihydroxyflavone"", '2034-65-3', 'RESOKAEMPFEROL', '5-Deoxykaempferol', '5-Deoxykampferol', ""3,4',7-Trihydroxyflavone"", '3,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', ""4',7-Dihydroxyflavonol"", '3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one', '3,7,4-trihydroxyflavone', '4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxyphenyl)-', '5-Dehydroxykaempferol', ""Flavone, 3,7,4'-trihydroxy-"", 'CDB76C6V7X', '3,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'Resokaempherol', 'UNII-CDB76C6V7X', 'SCHEMBL344710', 'CHEMBL242383', 'BDBM26657', 'DTXSID90174249', 'CHEBI:196244', 'OBWHQJYOOCRPST-UHFFFAOYSA-N', 'TNP00041', 'LMPK12111552', 'MFCD00016939', 'AKOS024282395', 'NCGC00017177-01', 'NCGC00017177-02', 'NCGC00142439-01', 'MS-23817', 'HY-111806', 'CS-0092579', 'FT-0704799', 'NS00116302', 'Q63398249', 'Z2216897705', ""3,7,4'-Trihydroxyflavone"", ""3,7,4'-Trihydroxyflavone"", '2034-65-3']"	270.052823	1.2810199999999998	both	mcebio	pluskal_mce_1D2_A13_id
UUDPUQDMSHQSKH-NSHDSACASA-N	UUDPUQDMSHQSKH	CCN1Cc2c(ccc(F)c2C#N)OC(C)CNC(=O)c2c3nc1ccn3nc2N	CCN1Cc2c(ccc(F)c2C#N)O[C@@H](C)CNC(=O)c2c3nc1ccn3nc2N	elzovantinib	['elzovantinib', 'CSF1R-IN-2', '2271119-26-5', 'TPX-0022', 'Elzovantinib [INN]', 'TTY12Q00LY', 'UNII-TTY12Q00LY', 'TPX0022', '(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile', 'Elzovantinib [WHO-DD]', 'ELZOVANTINIB [USAN]', 'TPX002', 'CHEMBL5095061', 'SCHEMBL20694441', 'GTPL11869', 'GLXC-26839', 'EX-A5131', 'NSC820832', 's9620', 'AKOS040740444', 'NSC-820832', 'TPX-0022(CSF1R-IN-2)?', 'compound 5 [WO2019023417A1]', 'MS-27042', 'HY-111787', 'CS-0091874', 'F82388', '(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2, 13, 17, 18, 21-pentazatetracyclo[13.5.2.04, 9.018, 22]docosa-1(21), 4(9), 5, 7, 15(22), 16, 19-heptaene-5-carbonitrile', '1,15-Etheno-1H-pyrazolo[4,3-f][1,4,8,10]benzoxatriazacyclotridecine-12-carbonitrile, 3-amino-14-ethyl-11-fluoro-4,5,6,7,13,14-hexahydro-7-methyl-4-oxo-, (7S)-', 'elzovantinib', 'CSF1R-IN-2', '2271119-26-5']	409.166251	0.2575100000000005	positive	mcebio	pluskal_mce_1D2_A13_id
FNESYDFRCQEEKA-UHFFFAOYSA-N	FNESYDFRCQEEKA	Cc1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1	Cc1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1	iFSP1	['iFSP1', '150651-39-1', '1-Amino-3-p-tolyl-benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile', '1-amino-3-(4-methylphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile', 'MLS000578038', 'SMR000187223', 'iFSP 1', 'iFSP-1', 'Oprea1_094186', 'cid_699043', 'CHEMBL1490169', 'SCHEMBL16941529', 'BDBM54217', 'CHEBI:176501', 'HMS2306H22', 'EX-A4300', 'MFCD01572665', 's9663', 'AKOS000122129', 'AC-36527', 'BS-45796', 'HY-136057', 'CS-0119295', 'EU-0085305', 'EN300-02854', 'E73442', 'AB00097494-01', 'AG-205/37224011', 'SR-01000523391', 'SR-01000523391-1', 'Z55430237', '1-amino-3-(p-tolyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile', '1-Amino-3-(4-methylphenyl)-pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile', '1-amino-3-(p-tolyl)benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile', '1-azanyl-3-(4-methylphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile', '1-AMINO-2-CYANO-3-(4-METHYLPHENYL)PYRIDO[1,2-A][1,3]BENZIMIDAZOL-4-YL CYANIDE', '13-amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2(7),3,5,8,10,12-hexaene-10,12-dicarbonitrile', 'STK759754', 'iFSP1', 'iFSP1', '150651-39-1']	323.117095	2.22109	both	mcebio	pluskal_mce_1D2_A13_id
ADGGYDAFIHSYFI-UHFFFAOYSA-N	ADGGYDAFIHSYFI	Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1	Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1	Bimiralisib	['Bimiralisib', '1225037-39-7', 'PQR309', 'PQR-309', 'PI3K-IN-2', 'NCB5', 'Bimiralisib [INN]', 'Bimiralisib [USAN]', '5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine', 'Bimiralisib [WHO-DD]', 'PQR-309(Bimiralisib)', '6Z3QHB00LB', 'NC-B5', 'CHEMBL4084907', '5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine', '2-Pyridinamine, 5-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-', '5-[bis(morpholin-4-yl)-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine', 'PQR309; Bimiralisib', 'Bimiralisib (PQR309)', 'Bimiralisib (USAN/INN)', 'UNII-6Z3QHB00LB', 'GTPL8383', 'SCHEMBL1309049', 'PQR309; Bimiralisib free base', 'PQR 309', 'Bimiralisib [USAN:INN:WHO-DD]', 'BCP15887', 'EX-A2018', 'BDBM50240975', 'MFCD28902193', 'NSC785117', 's8738', 'AKOS027439949', 'CS-4672', 'DB14846', 'NSC-785117', 'AC-31532', 'AS-49856', 'HY-12868', 'D11440', 'N11425', 'A921931', 'Q27088437', '5-(4,6-Di-4-morpholinyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinamine', 'A3W', 'Bimiralisib', 'Bimiralisib', '1225037-39-7']	411.163058	-0.3687599999999986	positive	mcebio	pluskal_mce_1D2_A13_id
NUUCRVJEHQBAKP-CNZWOIIDSA-N	NUUCRVJEHQBAKP	CC(CCC(=O)O)C1CCC2C3CCC4CC(OC(=O)C(N)CC(=O)O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	Lith-O-Asp	['Lith-O-Asp', 'CHEMBL4797481', '3alpha-(alpha-Aspartyloxy)-5beta-cholane-24-oic acid', 'BDBM50565993', 'AKOS040733606', 'MS-29141', 'HY-112415', 'CS-0045570', '(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '881179-02-8', 'Lith-O-Asp', 'Lith-O-Asp', '881179-02-8']	491.324688	4.860000000000003	both	mcebio	pluskal_mce_1D2_A13_id
BIICXZWYHQOUEQ-UHFFFAOYSA-N	BIICXZWYHQOUEQ	Cc1c(C)cc(Nc2c3ccc(-c4ccncc4)cc3ncc2C(N)=O)cc1	Cc1c(C)cc(Nc2c3ccc(-c4ccncc4)cc3ncc2C(N)=O)cc1	cFMS Receptor Inhibitor II	['cFMS Receptor Inhibitor II', '959860-85-6', '4-((3,4-dimethylphenyl)amino)-7-(pyridin-4-yl)quinoline-3-carboxamide', '3-Quinolinecarboxamide, 4-[(3,4-dimethylphenyl)amino]-7-(4-pyridinyl)-', 'CHEMBL399117', 'BUN60856', '4-(3,4-dimethylphenylamino)-7-(pyridin-4-yl)quinoline-3-carboxamide', '4-[(3,4-Dimethylphenyl)amino]-7-(4-pyridinyl)-3-quinolinecarboxamide', '4-[(3,4-dimethylphenyl)amino]-7-(pyridin-4-yl)quinoline-3-carboxamide', 'SCHEMBL16050382', 'BCP31859', 'EX-A3077', 'BDBM50222555', 'ZB1561', 'AKOS037647160', 'AS-72638', 'HY-112451', 'CS-0046075', 'D81106', 'BUN60856; BUN-60856; BUN 60856', '4-(3,4-dimethylanilino)-7-pyridin-4-ylquinoline-3-carboxamide', 'cFMS Receptor Inhibitor II', 'cFMS Receptor Inhibitor II', '959860-85-6']	368.163711	3.0223500000000003	both	mcebio	pluskal_mce_1D2_A13_id
ACWKGTGIJRCOOM-UHFFFAOYSA-N	ACWKGTGIJRCOOM	COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1	COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1	1414943-88-6	['1414943-88-6', 'Atuveciclib Racemate', 'Atuveciclib (Racemate)', 'BAY-1143572', '4-(4-fluoro-2-methoxyphenyl)-N-(3-((S-methylsulfonimidoyl)methyl)phenyl)-1,3,5-triazin-2-amine', 'BAY-1143572 Racemate', '1,3,5-Triazin-2-amine, 4-(4-fluoro-2-methoxyphenyl)-N-[3-[(S-methylsulfonimidoyl)methyl]phenyl]-', '(-)-4-(4-Fluoro-2-methoxyphenyl)-N-(3-((S-methylsulfonimidoyl)methyl)phenyl)-1,3,5-triazin-2-amine', '(S)-4-(4-Fluoro-2-methoxyphenyl)-N-(3-((S-methylsulfonimidoyl)methyl)phenyl)-1,3,5-triazin-2-amine', '1414943-91-1', '2250279-81-1', 'BAY1143572', 'BAY 1143572', 'CHEMBL4286578', 'SCHEMBL14061694', 'Atuveciclib (BAY-1143572)', 'ACWKGTGIJRCOOM-UHFFFAOYSA-N', 'BDBM168383', 'BDBM168384', 'BDBM168385', 'BCP30202', 'EX-A2917', 'NSC786098', 's8727', 'AKOS040732535', 'CS-6307', 'NSC-786098', 'SB19757', 'NCGC00475726-01', 'HY-12871', 'MS-26405', 'Atuveciclib Racemate;  BAY-1143572 Racemate', 'D80409', '(3-((4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl)amino)benzyl)(imino)(methyl)-l6-sulfanone', '(rac)-4-(4-Fluoro-2-methoxyphenyl)-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-1,3,5-triazin-2-amine', '1414943-94-4;Atuveciclib;BAY-1143572 Racemate; BAY1143572; BAY 1143572; BAY-1143572', 'US9669034, 2 (rac)-4-(4-Fluoro-2-methoxyphenyl)-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-1,3,5-triazin-2-amine', 'US9669034, 3 (&#8722;)-4-(4-Fluoro-2-methoxyphenyl)-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-1,3,5-triazin-2-amine;enantiomer1', 'US9669034, 4 (+)-4-(4-Fluoro-2-methoxyphenyl)-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-1,3,5-triazin-2-amine:enantiomer2', 'MFCD30502894', 'BAY-1143572 (Racemate)', '1414943-88-6', 'Atuveciclib (Racemate)', '1414943-88-6']	387.116524	1.94811	both	mcebio	pluskal_mce_1D2_A13_id
DFBDRVGWBHBJNR-BBNFHIFMSA-N	DFBDRVGWBHBJNR	CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F	C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F	AZD9496	['AZD9496', '1639042-08-2', 'AZD-9496', '(E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid', 'DA9P7LN909', 'CHEMBL3623004', 'AZD 9496', 'Selective estrogen receptor degrader AZD9496', '(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid', '(2E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-2,3,4,9-tetrahydro-3-methyl-1H-pyrido(3,4-b)indol-1-yl)phenyl)-2-propenoic acid', '(E)-3-(3,5-Difluoro-4-((1r,3r)-2-(2-Fluoro-2- Methylpropyl)-3-Methyl-2,3,4,9-Tetrahydro-1h-Pyrido(3,4-B)indol-1-Yl)phenyl)acrylic Acid', '(E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid', '2-Propenoic acid, 3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-2,3,4,9-tetrahydro-3-methyl-1H-pyrido(3,4-b)indol-1-yl)phenyl)-, (2E)-', '2-Propenoic acid, 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-2,3,4,9-tetrahydro-3-methyl-1H-pyrido[3,4-b]indol-1-yl]phenyl]-, (2E)-', 'AZD-9496 maleate', 'DFBDRVGWBHBJNR-BBNFHIFMSA-N', 'UNII-DA9P7LN909', 'SCHEMBL16266273', 'SCHEMBL16266275', 'AZD 9496 [WHO-DD]', 'AMY16579', 'EX-A1326', 'BDBM50125052', 'MFCD28902195', 'NSC786959', 's8372', 'AKOS030526632', 'CCG-269153', 'DB15138', 'NSC-786959', 'AC-29011', 'AS-75239', 'HY-12870', 'F20788', 'Q27461938', '(2E)-3-{3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenyl}prop-2-enoic acid', 'KE9', '(E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-methyl-2-fluoropropyl)-3-methyl-1,2,3,4-tetrahydro-beta-carboline-1-yl)phenyl)acrylic acid', '1639042-28-6', 'AZD9496 (maleate)', '(Z)-but-2-enedioic acid;(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid', 'EX-A2943', 'HY-12870A', 'CS-4331', 'MS-30161', 'AZD9496', 'AZD9496 (maleate)', '1639042-28-6']	442.186813	4.980740000000004	both	mcebio	pluskal_mce_1D2_A14_id
KQDRVXQXKZXMHP-LLVKDONJSA-N	KQDRVXQXKZXMHP	CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1	reparixin	['reparixin', 'repertaxin', '266359-83-5', 'DF 1681Y', '(R)-2-(4-isobutylphenyl)-N-(methylsulfonyl)propanamide', 'DF1681Y', 'Reparixin (Repertaxin)', 'DF-1681Y', 'CHEMBL191413', 'U604E1NB3K', 'DTXSID6046509', '266359-83-5 (free base)', 'Reparixin [INN]', '(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide', 'Repertaxin;DF 1681Y', 'Reparixin [USAN:INN]', 'UNII-U604E1NB3K', '(2R)-2-(4-(2-Methylpropyl)phenyl)-N-methylsulfonylpropanamide', '2-(4-isobutylphenyl)propionylmethanesulfonamide', 'Reparixin (USAN/INN)', 'REPARIXIN [USAN]', 'REPARIXIN [MART.]', 'REPARIXIN [WHO-DD]', 'GTPL8498', 'SCHEMBL1884299', 'DTXCID4026509', 'CHEBI:177765', 'BCP10635', 'EX-A2461', 'Tox21_112272', 'BDBM50169045', 'MFCD18633292', 's8640', 'AKOS027250779', 'CCG-267282', 'CS-1379', 'DB12614', 'Benzeneacetamide, alpha-methyl-4-(2-methylpropyl)-N-(methylsulfonyl)-, (alphaR)-', 'AC-32023', 'BS-16754', 'HY-15251', 'CAS-266359-83-5', 'NS00068145', 'D08984', 'Q27088533', '(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulonylpropanamide', 'N-[(R)-2-(4-Isobutyl-phenyl)-propionyl]-methanesulfonamide', 'Benzeneacetamide,  alpha-methyl-4-(2-methylpropyl)-N-(methylsulfonyl)- (alphaR)-', 'BENZENEACETAMIDE, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-N-(METHYLSULFONYL)-, (.ALPHA.R)-', 'Repertaxin; DF 1681Y', 'reparixin', 'Reparixin', '266359-83-5']	283.124215	1.95498	negative	mcebio	pluskal_mce_1D2_A14_id
GGUSQTSTQSHJAH-UHFFFAOYSA-N	GGUSQTSTQSHJAH	OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1	OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1	Eliprodil	['Eliprodil', '119431-25-3', 'Eliprodil [INN]', 'C20H23ClFNO', 'SL-820715', 'alpha-(4-Chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-piperidineethanol', '1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanol', 'CHEMBL28564', 'SL 820715', 'YW62A6TW29', 'DTXSID1045744', '1-Piperidineethanol, alpha-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-', 'MFCD00866651', 'NCGC00092329-02', '1-(4-Chloro-phenyl)-2-[4-(4-fluoro-benzyl)-piperidin-1-yl]-ethanol', '1-(4-chlorophenyl)-2-(4-(4-fluorobenzyl)piperidin-1-yl)ethan-1-ol', 'DTXCID9025744', '1-(4-Chlorophenyl)-2-(4-(4-fluorobenzyl)piperidin-1-yl)ethanol', '1-(4-chlorophenyl)-2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-ol', 'CAS-119431-25-3', 'SL 82-0715', 'UNII-YW62A6TW29', '1-(4-chlorophenyl)-2-[4-(4-fluorobenzyl)piperidin-1-yl]ethanol', '1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethan-1-ol', '1-Piperidineethanol, alpha-(4-chlorophenyl)-4-(4-fluorophenyl)-, (+-)-', 'MLS006010706', 'SCHEMBL154047', 'Eliprodil (SL-820715)', 'CHEBI:91784', 'EX-A878', 'CHEBI:180651', 'HMS3261M16', 'HMS3268B06', 'HMS3413M03', 'HMS3677M03', 'BCP23813', 'Tox21_111194', 'Tox21_500467', '(+-)-alpha-(p-Chlorophenyl)-4-(p-fluorobenzyl)-1-piperidineethanol', 'BDBM50079387', 'HB0274', 'PDSP1_000365', 'PDSP2_000363', 's6731', 'AKOS015850327', 'Eliprodil, >=98% (HPLC), powder', 'Tox21_111194_1', 'CCG-221771', 'DB12869', 'LP00467', 'SDCCGSBI-0633716.P001', '1-Piperidineethanol, alpha-(4-chlorophenyl)-4-((4-fluorophenyl)methyl)-, (+-)-', 'NCGC00092329-01', 'NCGC00092329-03', 'NCGC00092329-04', 'NCGC00092329-06', 'NCGC00092329-08', 'NCGC00261152-01', 'AC-36819', 'AS-72184', 'HY-12881', 'SMR001456245', 'EU-0100467', 'FT-0716701', 'SR-01000597358', 'J-004126', 'Q5361298', 'SR-01000597358-1', 'BRD-A61392169-001-01-9', '?-(4-Chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-piperidineethanol', '1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]-1-piperidyl]ethanol', '(+/-)-.ALPHA.-(P-CHLOROPHENYL)-4-(P-FLUOROBENZYL)-1-PIPERIDINEETHANOL', 'SL-82,0715; SL82,0715; SL 82,0715; SL-820715; SL820715; SL 820715', '1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanol.', 'Eliprodil', 'Eliprodil', '119431-25-3']	347.14522	4.357780000000004	positive	mcebio	pluskal_mce_1D2_A14_id
ODXQFEWQSHNQNI-UHFFFAOYSA-N	ODXQFEWQSHNQNI	O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2	O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2	Tiplaxtinin	['Tiplaxtinin', '393105-53-8', 'Tiplasinin', 'PAI-039', 'Tiplaxtinin(PAI-039)', 'PAI 039', 'Tiplasinin [USAN]', 'PAI-039;Tiplasinin', '2-(1-benzyl-5-(4-(trifluoromethoxy)phenyl)-1H-indol-3-yl)-2-oxoacetic acid', 'CHEMBL325441', 'L396QIB983', '2-{1-benzyl-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl}-2-oxoacetic acid', 'Tiplasinin (USAN)', '(1-benzyl-5-(4-(trifluoromethoxy)phenyl)-1H-indol-3-yl)oxoacetic acid', 'Tiplasinin [USAN:INN]', '1H-Indole-3-aceticacid, a-oxo-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]-', 'UNII-L396QIB983', '[1-Benzyl-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]oxoacetic acid', '2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid', 'TIPLASININ [INN]', 'Tiplaxtinin (PAI-039)', 'MLS006010332', 'SCHEMBL3052065', 'Tiplaxtinin, >=98% (HPLC)', 'AMY9050', 'DTXSID30192548', 'EX-A114', 'CHEBI:177718', 'BCPP000043', 'HMS3740E03', 'BCP02216', 'BDBM50149275', 'MFCD09475615', 's7922', '[1-Benzyl-5-(4-trifluoromethoxy-phe', '2-[1-Benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxo-acetic aci d', 'AKOS026750318', 'CCG-203023', 'CS-3928', 'nyl)-1H-indol-3-yl]-oxo-acetic acid', 'NCGC00263142-01', 'NCGC00263142-04', 'PAI-039;PAI 039;PAI039', 'AC-32636', 'AS-73537', 'HY-15253', 'SMR004701395', 'FT-0700303', 'D06160', 'A857060', 'J-690292', 'Q27282648', '[{1-benzyl-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl}(oxo)acetic acid', '[1-Benzyl-5-(4-trifluoromethoxy-phenyl)-1H-indol-3-yl]-oxo-acetic acid', '{1-Benzyl-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl}(oxo)acetic Acid', '2-[1-benzyl-5-[4-(triluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid', '?-Oxo-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole-3-acetic acid', '2-{1-benzyl-5-[4-(trifluoromethoxy)phenyl]-1H-indol -3-yl}-2-oxoacetic acid', 'DB-069797', 'J3.621.696D', 'A14190', 'PAI-039; Tiplasinin', 'Tiplaxtinin', 'Tiplaxtinin', '393105-53-8']	439.103143	4.142230000000002	negative	mcebio	pluskal_mce_1D2_A14_id
IFIUFCJFLGCQPH-UHFFFAOYSA-N	IFIUFCJFLGCQPH	Cc1c(S(=O)(=O)N(C)C)cc([N+](=O)[O-])cc1	Cc1c(S(=O)(=O)N(C)C)cc([N+](=O)[O-])cc1	433695-36-4	['433695-36-4', 'BRL-50481', 'BRL 50481', 'N,N,2-trimethyl-5-nitrobenzenesulfonamide', '5-Nitro-2,N,N-trimethylbenzenesulfonamide', 'N,N,2-Trimethyl-5-nitro-benzenesulfonamide', 'Benzenesulfonamide, N,N,2-trimethyl-5-nitro-', 'BRL50481', 'CHEMBL484928', 'N,N,2-trimethyl-5-nitrobenzene-1-sulfonamide', '03G869PR3P', 'MFCD03039912', 'UNII-03G869PR3P', 'Cambridge id 6971444', 'GTPL5154', 'SCHEMBL4073001', 'CHEBI:93472', 'DTXSID30195832', 'IFIUFCJFLGCQPH-UHFFFAOYSA-N', 'HMS3260P09', 'HMS3268D16', 'HMS3413O11', 'HMS3677O11', 'BCP30210', 'Tox21_500234', 'BDBM50277784', 's5837', 'AKOS001298159', 'CCG-221538', 'LP00234', 'SDCCGSBI-0633693.P001', 'NCGC00092345-01', 'NCGC00092345-02', 'NCGC00092345-03', 'NCGC00092345-04', 'NCGC00092345-05', 'NCGC00092345-06', 'NCGC00092345-07', 'NCGC00260919-01', 'AS-56091', 'BRL 50481; BRL50481', 'HY-109586', 'CS-0032567', 'EU-0100234', 'FT-0663604', 'T3112', 'BRL 50481, >=98% (HPLC), solid', 'T72475', '2-methyl-5-nitro(N,N-dimethyl)benzenesulfonamide', 'EN300-6492998', 'SR-01000247780', 'Q4836375', 'SR-01000247780-1', 'BRD-K84266862-001-01-6', 'BRD-K84266862-001-02-4', 'Z45527541', 'F1084-0159', 'STL377005', '433695-36-4', 'BRL-50481', '433695-36-4']	244.051778	0.6101900000000003	missing	mcebio	pluskal_mce_1D2_A14_id
JCINBYQJBYJGDM-UHFFFAOYSA-N	JCINBYQJBYJGDM	CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(c(Nc4nn(C)c(C)c4)nc21)ncn3C	CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(c(Nc4nn(C)c(C)c4)nc21)ncn3C	BMS-911543	['BMS-911543', '1271022-90-2', 'BMS 911543', 'BMS911543', 'N,N-dicyclopropyl-4-((1,5-dimethyl-1H-pyrazol-3-yl)amino)-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide', '7N03P021J8', 'JAK2 INHIBITOR BMS-911543', 'Imidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1,6-dihydro-1-methyl-', 'N,N-dicyclopropyl-4-(1,5-dimethyl-1H-pyrazol-3-ylamino)-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide', 'N,N-Dicyclopropyl-4-[(1,5-Dimethyl-1h-Pyrazol-3-Yl)amino]-6-Ethyl-1-Methyl-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine-7-Carboxamide', 'UNII-7N03P021J8', 'JCINBYQJBYJGDM-UHFFFAOYSA-N', 'IMIDAZO(4,5-D)PYRROLO(2,3-B)PYRIDINE-7-CARBOXAMIDE, N,N-DICYCLOPROPYL-4-((1,5-DIMETHYL-1H-PYRAZOL-3-YL)AMINO)-6-ETHYL-1,6-DIHYDRO-1-METHYL-', 'GTPL7954', 'SCHEMBL1512419', 'CHEMBL3545215', 'DTXSID00155403', 'HMS3747C07', 'BCP07258', 'EX-A1551', 'WAC02290', 'BDBM50122318', 'MFCD22200575', 'NSC766821', 'NSC799366', 's7144', 'AKOS027251175', 'CCG-269045', 'CS-3237', 'DB12591', 'NSC-766821', 'NSC-799366', 'SB16625', 'NCGC00345798-01', 'NCGC00345798-06', 'AC-29054', 'AS-17031', 'HY-15270', 'N,N-dicyclopropyl-4-((1,5-dimethyl-1H-pyrazol-3-yl)amino)-6-ethyl-1-methyl-1,6-dihydroimidazo(4,5-d)pyrrolo(2,3b)pyridine-7-carboxamide', 'FT-0697510', 'NS00073303', 'A908362', 'Q27075379', '50V', 'N,N-dicyclopropyl-7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide', 'N,N-dicyclopropyl-4-((1,5-dimethyl-1H-pyrazol-3-yl)amino)-6-ethyl-1-methyl-1,6-dihydroimidazo(4,5-d)', 'BMS-911543', 'BMS-911543', '1271022-90-2']	432.238608	1.7679399999999994	positive	mcebio	pluskal_mce_1D2_A14_id
LLVPDBRSUHNJQQ-UHFFFAOYSA-N	LLVPDBRSUHNJQQ	COC(=O)c1cc(NC(=O)NC2CCN(c3nc(Nc4ccc(F)cc4)ncc3)C2)ccc1	COC(=O)c1cc(NC(=O)NC2CCN(c3nc(Nc4ccc(F)cc4)ncc3)C2)ccc1	GSK1379725A	['GSK1379725A', '1802251-00-8', 'TCMDC-133606', 'CHEMBL586426', 'AU1', 'Methyl 3-(3-(1-(2-((4-fluorophenyl)amino)pyrimidin-4-yl)pyrrolidin-3-yl)ureido)benzoate', 'methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate', '3-(3-{1-[2-(4-Fluoro-phenylamino)-pyrimidin-4-yl]-pyrrolidin-3-yl}-ureido)-benzoic acid methyl ester', 'AU1;AU-1', 'SCHEMBL23682950', 'BDBM50157526', 'AKOS040741815', 'MS-28170', 'HY-112398', 'CS-0045417', 'CID 44525934', 'GSK1379725A', 'GSK1379725A', '1802251-00-8']	450.181567	1.9691499999999995	both	mcebio	pluskal_mce_1D2_A14_id
FTPHYXGWMIZVMP-RZYABJHASA-N	FTPHYXGWMIZVMP	C=C1C(=O)OC2C=C(C)CC3C=C(CC(OC(=O)C(C)=CC)C12)C(=O)O3	C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H]3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3	Scabertopin	['Scabertopin', 'Isoscabertopin', '[(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate', '185213-52-9', 'CHEMBL5192243', '439923-16-7', 'HY-N2596', 'AC-35018', 'CS-0022972', 'Scabertopin', 'Scabertopin', '185213-52-9']	358.141638	2.554100000000001	negative	mcebio	pluskal_mce_1D2_A14_id
UFCGDBKFOKKVAC-DSASHONVSA-N	UFCGDBKFOKKVAC	COc1c(OC)c(OC)c2c(c1)C(OC(=O)c1ccccc1)C(C)(O)C(C)Cc1cc3c(OCO3)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)Cc1cc3c(OCO3)c(OC)c1-2	Schisantherin A	"['Schisantherin A', '58546-56-8', 'Gomisin C', 'Gomisin', 'Gomisin-C', 'Schizantherin A', 'CHEMBL404875', 'UNII-873480KS4A', '873480KS4A', 'CHEBI:9048', ""(5S,6S,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl benzoate"", '(5S-(5alpha,6beta,7beta))-5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol 5-benzoate', 'Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5S-(5alpha,6beta,7beta))-', 'Arisanschinin K', 'BENZO(3,4)CYCLOOCTA(1,2-F)(1,3)BENZODIOXOLE-5,6-DIOL, 5,6,7,8-TETRAHYDRO-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYL-, 5-BENZOATE, (5S,6S,7S,13AS)-', 'AC1L46IR', 'Schizantherin-A', 'Wuweizi ester A', 'Wuweizi ester-A', 'Gomisin-C;Schizantherin-A;Wuweizi ester-A', 'SCHEMBL25258875', 'DTXSID70207261', 'MolPort-005-932-873', 'BCP15178', 'HY-N0694', 'BDBM50418091', 'MFCD09026937', 'AKOS015897145', 'CS-3660', 'AC-11195', 'AC-34833', 'G0538', 'Q27108251', 'SCHISANTHERIN A (GOMISIN C) (CONSTITUENT OF NORTHERN SCHISANDRA)', 'SCHISANTHERIN A (GOMISIN C) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC]', '[(8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate', 'Gomisin C/Schizantherin A', 'Gomisin-C; Schizantherin-A; Wuweizi ester-A', 'Schisantherin A', 'Schisantherin A', '58546-56-8']"	536.204633	1.63939	positive	mcebio	pluskal_mce_1D2_A14_id
HOWDUIVVWDUEED-WAUHAFJUSA-N	HOWDUIVVWDUEED	CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CO)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(N)=O)C(C)C	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C	SLIGKV-NH2	['SLIGKV-NH2', '190383-13-2', 'H-Ser-Leu-Ile-Gly-Lys-Val-NH2', 'Ser-Leu-Ile-Gly-Lys-Val-amide', '(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide', '(S)-6-Amino-2-(2-((2S,3S)-2-((S)-2-((S)-2-amino-3-hydroxypropanamido)-4-methylpentanamido)-3-methylpentanamido)acetamido)-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)hexanamide', 'PAR2 activating peptide', 'PAR2-AP', 'PAR-2 (1-6) Human', 'CHEMBL4084322', 'Ser-Leu-Ile-Gly-Lys-Val-NH2', 'BDBM85084', 'DTXSID70440595', 'CHEBI:184103', 'HY-P0283', 'MFCD02259590', 'AKOS024457380', 'MS-30734', 'CAS_190383-13-2', 'Ser-Leu-Ile-Gly-Lys-Val-amide, >=95% (HPLC), solid', 'PAR-2 (1-6) amide (human)', 'Protease-Activated Receptor-2, amide', 'SLIGKV-NH2', 'Protease-Activated Receptor-2, amide', '190383-13-2']	614.411546	-2.276099999999998	both	mcebio	pluskal_mce_1D2_A15_id
ZWRRJEICIPUPHZ-UHFFFAOYSA-N	ZWRRJEICIPUPHZ	COc1c(OC)c(OC)c2c(c1)CC(C)(O)C(C)Cc1cc3c(OCO3)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)CC(C)(O)C(C)Cc1cc3c(OCO3)c(OC)c1-2	Schisandrol B	"['Schisandrol B', 'Gomisin A', '58546-54-6', 'Schizandrol B', 'Wuweizi alcohol B', '(+)-Gomisin A', 'Gomisin-A;TJN-101;Wuweizi alcohol-B', '3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol', ""1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-6-ol"", 'NCGC00183134-01', 'SCHEMBL2109595', 'DTXSID90860731', 'ZWRRJEICIPUPHZ-UHFFFAOYSA-N', 'MFCD01941645', 'LS-15009', 'Q-100673', '(+)-(6S,7S, Biar-R)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl benzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6-ol', '(6S,7S,13aR)- 5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-benzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6-ol', ""1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydro-11H-benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-6-ol"", '1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6-ol, (6S,7S,13aR)-', 'Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6S,7S,13aR)-', 'Gomisin-A; TJN-101; Wuweizi alcohol-B', 'Schisandrol B', 'Schisandrol B', '58546-54-6']"	416.183503	0.3385000000000007	positive	mcebio	pluskal_mce_1D2_A15_id
IHFBPDAQLQOCBX-UHFFFAOYSA-N	IHFBPDAQLQOCBX	COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O	COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O	Hispidulin	"['Hispidulin', '1447-88-7', 'Dinatin', 'Scutellarein 6-methyl ether', ""4',5,7-Trihydroxy-6-methoxyflavone"", '4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-', 'Salvitin', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one', '6-O-Methylapigenin', 'NSC 122415', 'NSC-122415', 'TCMDC-123942', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one', 'HISPEDULIN', 'CCRIS 8484', 'CHEBI:75902', 'NSC122415', 'N7F61604C2', ""Flavone, 4',5,7-trihydroxy-6-methoxy-"", 'CHEMBL293776', 'UNII-N7F61604C2', 'DTXSID30162786', 'MFCD00143504', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one', 'methoxyapigenin', '6-methoxyapigenin', 'Hispidulin?', '6-methoxy apigenin', ""4',5,7-trihydroxy-6-methoxy-flavone"", 'M-3-GHYDRATE', 'Oprea1_873387', 'MLS000728540', 'SCHEMBL514926', 'MEGxp0_000683', 'DTXCID7085277', 'Hispidulin, >=98% (HPLC)', 'ACon1_000933', 'cid_5281628', 'PubChem SID: 26725244', 'IHFBPDAQLQOCBX-UHFFFAOYSA-N', ""4',7-Trihydroxy-6-methoxyflavone"", '5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one', 'HMS2223A03', 'HMS3344G13', 'HMS3868N13', 'HY-N1950', 'Flavone,5,7-trihydroxy-6-methoxy-', 'BDBM50049395', 'LMPK12111159', 's3296', 'ZB1763', '4?,5,7-Trihydroxy-6-methoxyflavone', 'AKOS004110694', ""5,7,4''-Trihydroxy-6-methoxyflavone"", 'CS-6502', 'DB14008', 'NCGC00167728-01', 'NCGC00167728-02', 'NCGC00169216-01', 'AC-34245', 'AS-78830', 'NCI60_000530', 'SMR000445653', 'SY121814', 'FT-0697687', 'NS00069992', 'Q-100165', 'BRD-K72066874-001-01-0', 'Q15410994', '5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6-methoxy-chromen-4-one', '4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one #', '4H-1-Benzopyran-4-one, 5, 7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-', 'HUL', 'Hispidulin', 'Hispidulin', '1447-88-7']"	300.063388	0.8272099999999996	both	mcebio	pluskal_mce_1D2_A15_id
PLAPMLGJVGLZOV-VPRICQMDSA-N	PLAPMLGJVGLZOV	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Orientin	"['Orientin', '28608-75-5', 'Lutexin', 'Luteolin-8-glucoside', 'Luteolin 8-C-glucoside', 'Orientine', 'Orientin (Flavone)', 'Luteolin 8-glucoside', 'UNII-IAX93XCW6C', '8-beta-D-glucosylluteolin', 'IAX93XCW6C', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-', 'CHEBI:7781', 'Luteolin-8-C-glucoside', '2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one', 'MASSBANK PR020063', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one', 'DTXSID60182790', '8-glucosylluteolin', 'C10114', 'MFCD00017432', 'J17.734B', 'Luteolin 8-C-beta-D-glucopyranoside', '8C-hexosyl luteolin', '2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', ""8-beta-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone"", '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-.beta.-D-glucopyranosyl-5,7-dihydroxy-', '(1S)-1,5-ANHYDRO-1-(2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-8-YL)-D-GLUCITOL', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one', 'D-GLUCITOL, 1,5-ANHYDRO-1-C-(2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-8-YL)-, (1S)-', 'NSC-133101', 'USE', ""8-.beta.-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone"", 'SCHEMBL25942', 'Orientin, analytical standard', 'CHEMBL520866', 'Orientin, >=97% (HPLC)', 'BDBM84982', 'DTXCID00105281', 'Luteolin 8-C-b-D-glucopyranoside', 'NIAID AIDS# 026706', 'PLAPMLGJVGLZOV-VPRICQMDSA-N', 'GLXC-13194', 'HMS3886J16', 'HY-N0405', '8-.BETA.-D-GLUCOSYLLUTEOLIN', 's9099', 'AKOS015896746', 'CCG-269214', '4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy', 'LUTEOLIN 8-C-beta-GLUCOPYRANOSIDE', 'NCGC00482848-01', '1ST14011', 'AC-34280', 'AS-73888', 'LUTEOLIN 8-C-.BETA.-GLUCOPYRANOSIDE', 'CS-0008937', 'O0503', 'LUTEOLIN 8-C-.BETA.-D-GLUCOPYRANOSIDE', 'Orientin 100 microg/mL in Acetonitrile:Water', 'A819507', 'EN300-19631775', 'Orientin, primary pharmaceutical reference standard', 'Q421676', ""8-b-D-Glucopyranosyl-3',4',7'-tetrahydroxyflavone"", 'Q-100362', '2-(3,4-DIHYDROXYPHENYL)-8-.BETA.-D-GLUCOPYRANOSYL-5,7-DIHYDROXY-4H-CHROMEN-4-ONE', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-8-(.BETA.-D-GLUCOPYRANOSYL)-4H-1-BENZOPYRAN-4-ONE', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-8-(beta-D-GLUCOPYRANOSYL)-4H-1-BENZOPYRAN-4-ONE', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one', '2-(3,4-DIHYDROXYPHENYL)-8-.BETA.-D-GLUCOPYRANOSYL-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE', '8-(.BETA.-D-GLUCOPYRANOSYL)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE', '8-(beta-D-GLUCOPYRANOSYL)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE', 'Orientin', 'Orientin', '28608-75-5']"	448.100561	-2.0156000000000005	both	mcebio	pluskal_mce_1D2_A15_id
DAXYUDFNWXHGBE-VKCGGMIFSA-N	DAXYUDFNWXHGBE	CCC1CN2CCC3(C(=O)Nc4ccccc43)C2CC1C(=COC)C(=O)OC	CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	Isorhynchophylline	"['Isorhynchophylline', '6859-01-4', 'Isorhyncophylline', '7-Isorhyncophylline', 'Isorhychophylline', '7F4P99KHLJ', 'CHEBI:70071', 'UNII-7F4P99KHLJ', ""methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate"", '(16E,20-alpha)-16,17-Didehydro-17-methoxy-2-oxo-corynoxan-16-carboxylic acid', 'Corynoxan-16-carboxylic acid, 16,17-didehydro-17-methoxy-2-oxo-, methyl ester, (16E,20-alpha)-', '39032-62-7', ""Rel-methyl (E)-2-((3S,6'R,7'S,8a'S)-6'-ethyl-2-oxo-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indoline-3,1'-indolizin]-7'-yl)-3-methoxyacrylate"", 'IsoRhy', 'MLS000728608', 'CHEMBL480521', 'SCHEMBL23259272', 'HMS2267O23', 'HMS3886F22', 'HY-N0766', 'BDBM50531282', 'BP0799', 's9310', 'AKOS025402306', 'AC-7996', 'CCG-268459', 'CS-3805', 'AS-75287', 'SMR000470794', '1ST159053', 'C16980', 'Q-100013', ""ISORHYNCHOPHYLLINE (CONSTITUENT OF CAT'S CLAW)"", 'Q27138409', ""ISORHYNCHOPHYLLINE (CONSTITUENT OF CAT'S CLAW) [DSC]"", 'CORYNOXAN-16-CARBOXYLIC ACID, 16,17-DIDEHYDRO-17-METHOXY-2-OXO-, METHYL ESTER, (16E,20.ALPHA.)-', 'CORYNOXAN-16-CARBOXYLIC ACID, 16,17-DIDEHYDRO-17-METHOXY-2-OXO-, METHYL ESTER, (16E,20alpha)-', ""methyl (2E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizin]-7'-yl]-3-methoxyprop-2-enoate"", ""SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (.ALPHA.E,1'S,6'R,7'S,8'AS)-"", ""SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-alpha-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (alphaE,1'S,6'R,7'S,8'AS)-"", ""Spiro[3H-indole-3,1'(5'H)-indolizine]-7'-acetic acid,6'-ethyl-1,2,2',3',6',7',8',8'a-octahydro-a-(methoxymethylene)-2-oxo-,methyl ester, (aE,1'S,6'R,7'S,8'aS)-"", 'MFCD22124712', 'Isorhynchophylline', 'Isorhynchophylline', '6859-01-4']"	384.204907	2.2648800000000007	positive	mcebio	pluskal_mce_1D2_A15_id
OVSQVDMCBVZWGM-QSOFNFLRSA-N	OVSQVDMCBVZWGM	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Isoquercetin	"['Isoquercetin', 'Isoquercitrin', '482-35-9', 'Hirsutrin', '3-Glucosylquercetin', 'Quercetin 3-glucoside', 'Quercetin 3-o-glucopyranoside', 'Quercetin 3-D-glucoside', 'Quercetol 3-monoglucoside', 'Quercetin 3-O-glucoside', 'Quercetol 3-glucoside', 'CONTIGOSIDE B', 'Quercetin-3-O-glucopyranoside', 'Quercetin 3-monoglucoside', 'Glucosyl 3-quercetin', 'Quercetin 3-beta-glucoside', 'quercetin-3-O-glucoside', 'Isotrifoliin', 'Quercetin 3-beta-O-glucoside', 'quercetin glucoside', 'Quercetin-3-glucose', 'quercetin-3-glucoside', 'Ronacare isoquercetin', 'Glucosyl-3-quercetin', 'Isoquercetin, (-)-', '3-beta-D-Glucosylquercetin', 'UNII-6HN2PC637T', 'NSC 115918', 'BRN 0100989', '6HN2PC637T', 'CCRIS 9340', 'CHEBI:68352', 'quercetin 3-O-beta-D-glucopyranoside', 'NSC-115918', 'Quercetin 3.beta.-glucoside', 'CHEMBL250450', '4-18-00-03493 (Beilstein Handbook Reference)', ""3,3',4',5,7-Pentahydroxyflavone 3-beta-glucoside"", 'MFCD00017746', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Q 5', 'Quercetin 3-O-.beta.-D-glucopyranoside', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-', 'NSC-407304', 'quercetin 3-O-beta-D-glucoside', '2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'SMR000466391', 'Quercetin 3-beta-D-glucoside', 'hydroside', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', 'Isoquercitrin (6)', '3-glucoside isoquercitrin', 'ISOQUERCITRIN [MI]', 'Quercetin 3-b-D-glucoside', 'ISOQUERCETIN [INCI]', 'Quercetin 3-glucopyranoside', 'Quercetin 3-ss-D-glucoside', '4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-', 'IQC-950AN', 'MLS000759532', 'MLS001424096', 'Quercetin 3-O-b-D Glucoside', 'SCHEMBL181306', 'QUERCETIN 3beta-GLUCOSIDE', 'quercetin-3-beta-glucopyranoside', 'ACon1_002134', 'cid_5280804', 'cid_5378597', 'Quercetin 3- beta -D-glucoside', 'OVSQVDMCBVZWGM-QSOFNFLRSA-N', '3-o-beta-d-glucopyranosylquercetin', 'BDBM153265', 'HMS2051B17', 'quercetin-3-o-beta-glucopyranoside', 'HY-N1445', 'BDBM50241354', 'PDSP1_001363', 'PDSP2_001347', 's3842', 'AKOS015896729', 'CCG-100967', 'DB12665', 'NC00217', 'Quercetin-3-O-beta-D-galactopyranoside', '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-', 'quercetin -3-O-beta-D-galactopyranoside', 'AS-35335', 'QUERCETIN-3-O-.BETA.-D-GLUCOSIDE', 'Quercetin 3-glucoside, analytical standard', 'QUERCETIN-3-.BETA.-GLUCOPYRANOSIDE', '3-O-.BETA.-D-GLUCOPYRANOSYLQUERCETIN', 'CS-0016884', 'NS00069794', 'C05623', 'QUERCETIN 3-O-GLUCOPYRANOSIDE [WHO-DD]', 'AB00639942-06', 'Quercetin 3-beta-D-glucoside, >=90% (HPLC)', ""3,3',4',5,7-Pentahydroxyflavone 3-A-glucoside"", 'A871939', ""3-Glucopyranosyloxy-3',4',5,7-tetrahydroxyflavone"", 'Q-100268', 'Q6086296', 'BRD-K73991644-001-01-7', ""3,3'',4'',5,7-pentahydroxyflavone-3-beta-O-glucoside"", 'Isoquercitrin, primary pharmaceutical reference standard', 'QUERCETIN 3-O-GLUCOSIDE (CONSTITUENT OF GINKGO)', ""3',4',5,7-TETRAHYDROXYFLAVONE-3-beta-D-GLUCOPYRANOSIDE"", 'QUERCETIN 3-O-GLUCOSIDE (CONSTITUENT OF GINKGO) [DSC]', ""3',4',5,7-TETRAHYDROXYFLAVONE-3-.BETA.-D-GLUCOPYRANOSIDE"", '2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one', '2-(3,4-Dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '4H-1-BENZOPYRAN-4-ONE, 2- (3,4-DIHYDROXYPHENYL)-3- (SS-D-GLUCOFURANOSYLOXY)-5,7-DIHYDROXY-', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-phenyl)-3-(.beta.-D-glucofuranosyloxy)-5,7-dihydroxy-', '4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-', '4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-3-(SS-D-GLUCOFURANOSYLOXY)-5,7-DIHYDROXY-', 'HW2', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'ACACIA', 'Quercetin 3--D-glucoside', 'quercetin 3-O--D-glucofuranoside', '2-Hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl b-D-glucopyranoside', '21637-25-2', 'Isoquercitroside', 'Isoquercetin', 'Isoquercitrin', '21637-25-2']"	464.095476	-2.7594999999999987	both	mcebio	pluskal_mce_1D2_A15_id
OJGDCBLYJGHCIH-UHFFFAOYSA-N	OJGDCBLYJGHCIH	CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1	CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1	bromhexine	['bromhexine', '3572-43-8', 'Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-', 'Bromhexina', 'Bromhexinum', 'Fluibron', 'Bromhexine [INN:BAN]', 'Bromexine', '2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline', '2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline', 'CHEBI:77032', 'Bromhexinum [INN-Latin]', 'Bromhexina [INN-Spanish]', 'EINECS 222-684-1', 'UNII-Q1J152VB1P', 'Q1J152VB1P', 'N-Cyclohexyl-N-methyl-(2-amino-3,5-dibrombenzyl)amin', '2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline', 'DTXSID6022686', '3,5-Dibromo-Nalpha-cyclohexyl-Nalpha-methyltoluene-alpha-2-diamine', 'Bromhexine (INN)', 'N-cyclohexyl-N-methyl-(2-amino-3,5-dibrombenzyl)amine', 'BROMHEXINE [INN]', 'Bromhexinum (INN-Latin)', '3,5-dibromo-N(alpha)-cyclohexyl-N(alpha)-methyltoluene-alpha-2-diamine', 'Bromhexina (INN-Spanish)', 'Toluene-.alpha.,2-diamine, 3,5-dibromo-N.alpha.-cyclohexyl-N.alpha.-methyl-', 'BROMHEXINE (MART.)', 'BROMHEXINE [MART.]', 'SMR001826324', 'Bromexina', 'Fluibron (TN)', 'Spectrum_001392', 'BROMHEXINE [MI]', 'Spectrum2_001526', 'Spectrum3_001152', 'Spectrum4_000758', 'Spectrum5_001054', 'BROMHEXINE [WHO-DD]', 'Oprea1_147116', 'SCHEMBL19059', 'BSPBio_002703', 'KBioGR_001116', 'KBioSS_001872', 'MLS004774079', 'MLS006011815', 'DivK1c_000455', 'SPBio_001312', 'CHEMBL253376', 'DTXCID202686', '[(2-amino-3,5-dibromophenyl)methyl]cyclohexylmethylamine', 'GTPL11218', 'KBio1_000455', 'KBio2_001872', 'KBio2_004440', 'KBio2_007008', 'KBio3_002203', 'OJGDCBLYJGHCIH-UHFFFAOYSA-', 'R05CB02', 'NINDS_000455', 'HMS2090K17', 'NA274', 'HY-B0372', 'N-(2-AMINO-3,5-DIBROMOBENZYL)-N-CYCLOHEXYL-N-METHYLAMINE', 'BDBM50239965', 's5943', 'AKOS000305902', 'DB09019', 'IDI1_000455', 'NCGC00178520-01', 'NCGC00178520-02', 'NCGC00178520-05', 'SBI-0051773.P002', 'CS-0112836', 'NS00000021', 'D07542', 'EN300-228940', 'AB00053644-02', 'AB00053644_03', 'AB00053644_04', 'A924042', 'Q239778', 'BRD-K47631482-003-02-1', 'BRD-K47631482-003-03-9', 'F2173-0412', '2,4-Dibromo-6-([cyclohexyl(methyl)amino]methyl)aniline #', '2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzenemathanamine', 'N-2-AMINO-3,5-DIBROMOBENZYL-N-CYCLOHEXYLMETHYLAMINE', '2-Amino-3,5-dibromo-N-cyclohexyl-N-methyl benzenemethanamine', 'InChI=1/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3', 'STK177356', '611-75-6', 'Bromhexine (hydrochloride)', 'Bromhexine hydrochloride', 'Bromhexine HCl', 'Bisolvon', 'Auxit', 'Bromohexine hydrochloride', 'Broncokin', 'Viscolyt', '2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline hydrochloride', 'Bromhexine chloride', 'Bromohexine monohydrochloride', 'NA 274', 'Bromehexine hydrochloride', 'MFCD00056626', 'YC2ZOM3Z8V', 'NSC-758383', 'DTXSID0045886', 'CHEBI:31303', '2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline hydrochloride', 'N-Cyclohexyl-N-methyl-(2-amino-3,5-dibromobenzyl)ammonium chloride', 'NA-274', '611-75-6 (HCl)', 'NCGC00095005-01', '2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine hydrochloride', '2-Amino-N-cyclohexyl-3,5-dibromo-N-methylbenzylamine hydrochloride', 'N-(2-Amino-3,5-dibromobenzyl)-N-methyl-cyclohexylammonium chloride', 'Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, monohydrochloride', 'DTXCID8025886', 'Bromessina', 'Lisomucin', 'Quentan', '2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride', 'CAS-611-75-6', 'Bromessina [Italian]', 'Bromihexine hydrochloride', 'UNII-YC2ZOM3Z8V', 'Ophtolsol', 'SR-05000001825', 'Bisolvon (TN)', 'EINECS 210-280-8', 'Bromhexine hydrochloride [USAN:JAN]', 'BROMBENZONIUM', 'SCHEMBL99613', 'Bromohexine Hydrochloride,(S)', 'SPECTRUM1503107', 'CHEMBL1319139', 'Bromhexine for system suitability', 'HY-B0372A', 'HMS1922E19', 'Pharmakon1600-01503107', 'Tox21_111385', 'BROMHEXINE HYDROCHLORIDE [MI]', 'CCG-39304', 'N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexylamine hydrochloride', 'NSC758383', 's2060', 'BROMHEXINE HYDROCHLORIDE [JAN]', 'AKOS015906433', 'Benzylamine, 2-amino-N-cyclohexyl-3,5-dibromo-N-methyl-, hydrochloride', 'Tox21_111385_1', 'AC-6857', 'Bromhexine hydrochloride (JP17/USAN)', 'BROMHEXINE HYDROCHLORIDE [USAN]', 'KS-5253', 'NSC 758383', 'BROMHEXINE HYDROCHLORIDE [MART.]', 'BROMHEXINE HYDROCHLORIDE [WHO-DD]', 'NCGC00095005-02', 'NCGC00178520-03', '3,5-Dibromo-N(sup alpha)-cyclohexyl-N(sup alpha)-methyltoluene-alpha,2-diamine monohydrochloride', 'SY046825', 'Bromhexine hydrochloride, >=98.0% (AT)', 'B4054', 'Bromhexine hydrochloride, analytical standard', 'FT-0603492', 'SW199599-2', 'BROMHEXINE HYDROCHLORIDE [EP MONOGRAPH]', 'D01778', 'D70838', 'EN300-651495', 'A833075', 'Q-200754', 'SR-05000001825-2', 'Q27114269', 'Bromhexine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)anilinehydrochloride', 'N-(2-amino-3,5-dibromobenzyl)-N-methylcyclohexanaminium chloride', 'Bromhexine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '3,5-dibromo-N(alpha)-cyclohexyl-N(alpha)-methyltoluene-alpha,2-diamine monohydrochloride', 'Bromhexine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Bromhexine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine hydrochloride, N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexylamine hydrochloride', '3,5-DIBROMO-N(SUP .ALPHA.)-CYCLOHEXYL-N(SUP .ALPHA.)-METHYLTOLUENE-.ALPHA.,2-DIAMINE MONOHYDROCHLORIDE', 'Toluene-alpha,2-diamine, 3,5-dibromo-N(sup alpha)-cyclohexyl-N-(sup alpha)-methyl-, monohydrochloride', 'bromhexine', 'Bromhexine (hydrochloride)', '611-75-6']	373.999323	4.122980000000003	positive	mcebio	pluskal_mce_1D2_A15_id
LUSZGTFNYDARNI-UHFFFAOYSA-N	LUSZGTFNYDARNI	Oc1cc2c(cc1)OCO2	Oc1cc2c(cc1)OCO2	Sesamol	['Sesamol', '533-31-3', '1,3-Benzodioxol-5-ol', '3,4-Methylenedioxyphenol', '3,4-(Methylenedioxy)phenol', '5-Hydroxy-1,3-benzodioxole', '3,4-Methylendioxyphenol', 'Methylene ether of oxyhydroquinone', 'Phenol, 3,4-(methylenedioxy)-', '5-Benzodioxolol', 'benzo[d][1,3]dioxol-5-ol', '2H-1,3-Benzodioxol-5-Ol', 'MFCD00005827', 'CCRIS 1386', 'benzodioxol-5-ol', 'EINECS 208-561-5', 'UNII-94IEA0NV89', 'NSC 59256', 'BRN 0127405', '94IEA0NV89', 'DTXSID9021267', 'ORISTAR MDP', 'AI3-17298', 'NSC-59256', 'CHEBI:9126', 'DTXCID101267', 'HSDB 8495', '1,3-Benzodioxol-5-ol (Sesamol)', '5-19-02-00532 (Beilstein Handbook Reference)', '1,2,4-Benzenetriol methylene ether', '4-hydroxy-1,2-methylenedioxybenzene', 'sesamol lithium', 'sesamol sodium', 'sesamol, ion (1+)', 'sesamol titanium (+4)', 'BZX', 'Sesamol, 98%', '3ao1', '1,3-dioxaindan-5-ol', '4,5-methylenedioxyphenol', '3,4-methylendioxy-phenol', 'benzo[1,3]dioxol-5-ol', '3,4-methylenedioxy phenol', '3,4-methylenedioxy-phenol', '1, 3-Benzodioxol-5-ol', '3,4 Methylenedioxy Phenol', '(3,4-methylenedioxy)phenol', 'Sesamol, analytical standard', 'Phenol,4-(methylenedioxy)-', 'SCHEMBL20959', '5-Hydroxybenzo[1,3]dioxole', '3,4-(Methylenedioxy)-Phenol', '5-hydroxy-1,3-benzodioxolane', '5-hydroxy-benzo[1.3]dioxole', '5-Hydroxy-1, 3-benzodioxole', '5-hydroxylbenzo[1,3]dioxolane', '1,3-Benzodioxol-5-ol, 9CI', 'CHEMBL1517998', 'BDBM36291', 'WLN: T56 BO DO CHJ GQ', 'BCP14043', 'HY-N1417', 'NSC59256', 'Tox21_201211', 's3626', 'Sesamol, purum, >=98.0% (GC)', 'AKOS005493905', 'CCG-266144', 'GF-0128', 'SDCCGMLS-0066221.P001', '3,4-METHYLENEDIOXYPHENOL [INCI]', 'NCGC00091628-01', 'NCGC00091628-02', 'NCGC00258763-01', 'AC-11668', 'AC-35089', 'CAS-533-31-3', 'Sesamol, Vetec(TM) reagent grade, 98%', 'SY015819', 'CS-0016841', 'FT-0614403', 'NS00013864', 'S0418', 'EN300-19382', 'A25062', 'Q418080', 'SR-01000944738', 'SR-01000944738-1', 'W-105747', 'F0001-1376', 'Z104473678', 'InChI=1/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H', '5-Hydroxy-1,3-benzodioxole;5-Benzodioxolol;3,4-Methylendioxyphenol;3,4-methylenedioxyphenoL;3,4-(Methylenedioxy)phenol, sesamoL;1,3-Benzodioxol-5-ol', 'Sesamol-[d2]', 'BBL027539', 'STK568334', 'DB-021955', 'Sesamol', 'Sesamol', '533-31-3']	138.031694	-0.2663299999999999	missing	mcebio	pluskal_mce_1D2_A15_id
HRGUSFBJBOKSML-UHFFFAOYSA-N	HRGUSFBJBOKSML	COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O	COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O	Tricin	"['Tricin', '520-32-1', '5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one', ""5,7,4'-trihydroxy-3',5'-dimethoxyflavone"", ""3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE"", '5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one', ""3',5'-O-dimethyltricetin"", 'D51JZL38TQ', 'CHEBI:59979', 'UNII-D51JZL38TQ', 'NSC-294579', '5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one', 'DTXSID20199965', ""Tricetin 3',5'-di-methyl ether"", '5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one', ""3',5'-di-O-methyltricetin"", 'NSC 294579', ""4',5,7-TRIHYDROXY-3',5'-DIMETHOXY-FLAVONE"", ""FLAVONE, 4',5,7-TRIHYDROXY-3',5'-DIMETHOXY-"", '4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-', 'Tricin?', ""5,7,4'-trihydroxy-3',5'-dimethoxy-flavone"", 'SCHEMBL44475', 'CHEMBL454320', 'DTXCID80122456', 'HRGUSFBJBOKSML-UHFFFAOYSA-N', 'AMY33321', 'EX-A6798', 'HY-N1127', 'BDBM50487758', 'LMPK12110873', 'MFCD00210580', 'NSC294579', 'AKOS005606119', 'AC-34503', 'AS-78676', 'CS-0016415', 'FT-0775707', 'NS00122041', 'Q3055452', 'F0001-1352', ""3\\',5\\'-di-O-methyltricetin"", 'STK694538', 'Tricin', 'Tricin', '520-32-1']"	330.073953	0.3734	both	mcebio	pluskal_mce_1D2_A15_id
SWGKAHCIOQPKFW-JTNORFRNSA-N	SWGKAHCIOQPKFW	O=C(C=Cc1cc(O)c(O)cc1)OC(C(=O)O)C(O)C(=O)O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O	caftaric acid	['caftaric acid', '67879-58-7', 'trans-caftaric acid', 'CAFFEOYLTARTARICACID', '(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid', 'WCV7W3174L', '1234-09-9', 'Caffeoyltartaric acid', '(2R,3R)-2-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-3-hydroxysuccinic acid', 'Butanedioic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3-hydroxy-, (2R,3R)-', 'UNII-WCV7W3174L', 'monocaffeoyltartaric acid', 'BOC,TBU-BETA-ALA-OH', 'Caftaric acid , HPLC Grade', 'Butanedioic acid, 2-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-3-hydroxy-, (R-(R*,R*-(E)))-', 'Caftaric acid, >=97.0%', 'CHEMBL558557', 'CAFTARIC ACID [USP-RS]', 'DTXSID3036866', 'SCHEMBL16426394', 'CHEBI:174975', 'Caftaric acid, analytical standard', 'HY-N0321', 'MFCD02094177', 's3308', 'AKOS022175477', '(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-butanedioic acid', 'AC-34146', 'AS-79234', 'NS00036250', 'A835919', 'Q-100761', 'Q5017207', 'Caftaric acid, United States Pharmacopeia (USP) Reference Standard', '(2R,3R)-2-(((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOYL)OXY)-3-HYDROXYSUCCINIC ACID', '(2R,3R)-2-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-3-hydroxysuccinic acid', '(2R,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid', '(2R,3R)-2-{[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid', '2-Caffeoyl-L-tartaric acid;2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-butanedioic acid', 'Butanedioic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-, (2R,3R)- (9CI); Butanedioic acid, 2-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-, [R-[R*,R*-(E)]]-; (2R,3R)-2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxybutanedioic acid; trans-Caftaric acid', 'Caffeoyl tartaric acid', 'caftaric acid', 'Caftaric acid', '67879-58-7']	312.048132	-1.4266300000000005	negative	mcebio	pluskal_mce_1D2_A15_id
GCJWPRRNLSHTRY-VURDRKPISA-N	GCJWPRRNLSHTRY	O=C(C=Cc1c2cc(-c3cc(O)c(O)cc3)oc2c(O)cc1)OC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1c2cc(-c3cc(O)c(O)cc3)oc2c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O	Salvianolic acid C	['Salvianolic acid C', '115841-09-3', 'I16H9Z53ZL', 'CHEMBL4077922', 'Salvianolicacid C', '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid', '(R,E)-3-(3,4-Dihydroxyphenyl)-2-((3-(2-(3,4-dihydroxyphenyl)-7-hydroxybenzofuran-4-yl)acryloyl)oxy)propanoic acid', 'Benzenepropanoic acid, alpha-(((2E)-3-(2-(3,4-dihydroxyphenyl)-7-hydroxy-4-benzofuranyl)-1-oxo-2-propen-1-yl)oxy)-3,4-dihydroxy-, (alphaR)-', 'Benzenepropanoic acid, alpha-[[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-benzofuranyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-, (alphaR)-', 'UNII-I16H9Z53ZL', 'Salvianolic-acid-C', 'SCHEMBL19236216', 'CHEBI:140104', 'DTXSID101341785', 'HY-N0319', 'BDBM50233805', 'MFCD16660675', 'AKOS026674262', '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-benzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid', 'AC-34154', 'BS-50422', 'CS-0008886', 'Q27280236', '(R,E)-3-(3,4-Dihydroxyphenyl)-2-((3-(2-(3,4-dihydroxyphenyl)-7-hydroxybenzofuran-4-yl)acryloyl)oxy)propanoicacid', 'BENZENEPROPANOIC ACID, .ALPHA.-(((2E)-3-(2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-4-BENZOFURANYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4-DIHYDROXY-, (.ALPHA.R)-', '(2R)-3-(3,4-Dihydroxyphenyl)-2-({(2E)-3-[2-(3,4-dihydroxyphenyl)- 7-hydroxy-1-benzofuran-4-yl]-2-propenoyl}oxy)propanoic acid', 'Salvianolic acid C', 'Salvianolic acid C', '115841-09-3']	492.105647	0.6501899999999998	both	mcebio	pluskal_mce_1D2_A16_id
VRSRXLJTYQVOHC-YEJXKQKISA-N	VRSRXLJTYQVOHC	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C(C)C21	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)[C@H](C)[C@H]21	Corydaline	['Corydaline', '518-69-4', '(+)-Corydaline', 'Corydalin', '(+/-)-Corydaline', 'd-Corydaline', 'Corydaline, (+/-)-', 'Corydaline DL-form [MI]', 'NSC-298182', '6MUC9717YK', 'CHEBI:14027', '08N392L8VX', '(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline', 'NSC 406036', '(13SR,13Ars)-5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-6H-dibenzo(a,g)-quinolizine', '6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13R,13aS)-rel-', '6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, trans-(+/-)-', '2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine', 'Berbine, 2,3,9,10-tetramethoxy-13-methyl-', '6018-35-5', '(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline', '(+)-Corydaline;Corydalin', 'BRN 0096972', 'UNII-6MUC9717YK', 'UNII-08N392L8VX', 'Corydalis A', 'NSC-406036', '6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-trans)-', '(+)- Corydaline', 'CORYDALINE [MI]', '5-21-06-00173 (Beilstein Handbook Reference)', '6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-E)-', 'SCHEMBL230676', 'MEGxp0_000624', 'CHEMBL2165401', 'ACon0_001192', 'ACon1_000349', '13abeta-Berbine, 2,3,9,10-tetramethoxy-13alpha-methyl-', 'DTXSID90199735', 'TCMDC-143075', '13a-beta-Berbine, 2,3,9,10-tetramethoxy-13-alpha-methyl-', 'Berbine, 2,3,9,10-tetramethoxy-13beta-methyl-, (+/-)-', 'EX-A6789', 'HY-N0923', 's9252', 'AKOS030242363', 'CCG-208480', 'CS-4248', 'AC-35003', '2,3,9,10-Tetramethoxy-13-methylberbine', 'NS00094840', 'C-7350', '7,8,13,13.ALPHA.-TETRAHYDROCORYDALINE', 'SR-05000002225', 'SR-05000002225-2', 'BRD-K13148078-001-01-2', 'Q15410920', 'BERBINE, 2,3,9,10-TETRAMETHOXY-13.BETA.-METHYL-, (+/-)-', '(13S,13AR)-5,8,13,13A-TETRAHYDRO-2,3,9,10-TETRAMETHOXY-13-METHYL-6H-DIBENZO(A,G)-QUINOLIZINE', '6H-DIBENZO(A,G)QUINOLIZINE, 5,8,13,13A-TETRAHYDRO-2,3,9,10-TETRAMETHOXY-13-METHYL-, (13S,13AR)-', 'MFCD00076019', '(13S)-5,8,13,13abeta-Tetrahydro-2,3,9,10-tetramethoxy-13alpha-methyl-6H-dibenzo[a,g]quinolizine', '(+)-Corydaline; Corydalin', 'Corydaline', 'Corydaline', '518-69-4']	369.194008	1.86902	positive	mcebio	pluskal_mce_1D2_A16_id
NIQCNGHVCWTJSM-UHFFFAOYSA-N	NIQCNGHVCWTJSM	COC(=O)c1ccccc1C(=O)OC	COC(=O)c1ccccc1C(=O)OC	Dimethyl phthalate	['Dimethyl phthalate', '131-11-3', 'DIMETHYLPHTHALATE', 'Avolin', 'Solvanom', 'Fermine', 'Mipax', 'Palatinol M', 'Solvarone', 'Dimethyl o-phthalate', 'Unimoll DM', 'Phthalic acid dimethyl ester', 'Repeftal', 'Dimethyl 1,2-benzenedicarboxylate', '1,2-Benzenedicarboxylic acid, dimethyl ester', 'ENT 262', 'Phthalsaeuredimethylester', 'Phthalic acid, dimethyl ester', 'dimethyl benzene-1,2-dicarboxylate', 'Dimethyl benzene-o-dicarboxylate', 'dimethylphtalate', 'Caswell No. 380', 'DMF (insect repellant)', 'Dimethyl benzeneorthodicarboxylate', 'Phtalate de dimethyle', '1,2-Benzenedicarboxylic acid, 1,2-dimethyl ester', 'NSC 15398', 'CCRIS 2674', 'HSDB 1641', 'UNII-08X7F5UDJM', 'EINECS 205-011-6', '08X7F5UDJM', 'NSC-15398', 'EPA Pesticide Chemical Code 028002', 'DTXSID3022455', 'DMF, insect repellent', 'AI3-00262', 'DimethylPhthalate-13C2', 'Phthalic acid methyl ester', 'NTM', 'CHEBI:4609', 'CHEMBL323348', 'DTXCID502455', 'Phthalic acid, bis-methyl ester', 'Dimethyl 1,2-benzendicarboxylate', 'EC 205-011-6', 'NCGC00090692-02', 'Dimethyl phthalate 5000 microg/mL in Methanol', 'Dimethyl phthalate, >=99%', 'DIMETHYL PHTHALATE (II)', 'DIMETHYL PHTHALATE [II]', 'DIMETHYL PHTHALATE (MART.)', 'DIMETHYL PHTHALATE [MART.]', 'RCRA waste number U102', 'CAS-131-11-3', 'Dimethyl phthalate [BSI:ISO]', 'PHTHALIC ACID DIMETHYL ESTER (D6)', 'Phthalsaeuredimethylester [German]', 'Phtalate de dimethyle [ISO-French]', 'Dimethyl phthalate, PESTANAL(R), analytical standard', 'RCRA waste no. U102', 'Dimethylester kyseliny ftalove [Czech]', 'Benzenedicarboxylic acid, dimethyl ester', 'Dimethylester kyseliny ftalove', 'stationary liquid', 'Density Standard 1191 kg/m3', 'Bisoflex DMP', 'Kemester DMP', 'Kodaflex DMP', '1,dimethyl ester', 'Ftalato di metile', 'Uniplex 110', 'Caswell No 380', 'Dimethyl orthophthalate', 'phthalsauredimethylester', '1,2-dimethyl benzene-1,2-dicarboxylate', '1,2-dimethyl phthalate', 'Dimethyl phthalate, 99%', 'Dimethyl phthalate [USP]', 'WLN: 1OVR BVO1', '1,2-benzenedicarboxylic acid 1,2-dimethyl ester', 'SCHEMBL34630', 'Dimethyl phthalate, AR,99%', 'Dimethyl phthalate, CP,99%', 'MLS002177801', 'BIDD:ER0349', 'DIMETHYL PHTHALATE [MI]', 'DIMETHYL PHTHALATE [ISO]', 'DIMETHYL PHTHALATE [HSDB]', 'DIMETHYL PHTHALATE [INCI]', 'FIFRA 028002', 'AMY40794', 'DIMETHYL PHTHALATE [WHO-DD]', 'HY-N7106', 'NSC15398', 'Tox21_113536', 'Tox21_202145', 'Tox21_301045', 'BDBM50090983', 'MFCD00008425', 's5378', 'AKOS008969337', 'CCG-266531', 'DB13336', 'USEPA/OPP Pesticide Code: 028002', 'NCGC00090692-01', 'NCGC00090692-03', 'NCGC00090692-04', 'NCGC00090692-05', 'NCGC00090692-06', 'NCGC00254947-01', 'NCGC00259694-01', '1,2 Benzene dicarboxylacid, dimethylester', 'BS-20466', 'SMR000777937', 'benzene-1,2-dicarboxylic acid dimethyl ester', 'CS-0013572', 'FT-0625095', 'NS00010268', 'P0302', 'EN300-18366', 'Dimethyl phthalate, SAJ special grade, >=99.0%', 'Q423551', 'J-005938', 'Z57902306', 'Density Standard 1191 kg/m3, H&D Fitzgerald Ltd. Quality', 'Phthalic acid, bis-methyl ester 1000 microg/mL in Acetonitrile', 'BENZENE,1,2-DICARBOXYLIC ACID,DIMETHYL ESTER  (PHTHALIC ACID,DIMETHYL ESTER)', 'InChI=1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H', 'Methyl phthalate', 'STL283931', 'DB-062803', 'Dimethyl phthalate', 'Dimethyl phthalate', '131-11-3']	194.057909	1.15038	missing	mcebio	pluskal_mce_1D2_A16_id
ZONYXWQDUYMKFB-UHFFFAOYSA-N	ZONYXWQDUYMKFB	O=C1CC(c2ccccc2)Oc2ccccc12	O=C1CC(c2ccccc2)Oc2ccccc12	FLAVANONE	['FLAVANONE', '487-26-3', '2-Phenylchroman-4-one', '2,3-Dihydroflavone', '4-Flavanone', '2-Phenyl-4-chromanone', '2,3-Dihydro-2-phenyl-4H-1-benzopyran-4-one', '2,3-Dihydro-2-phenyl-4H-benzopyran-4-one', 'NSC-50393', '4H-1-Benzopyran-4-one, 2,3-dihydro-2-phenyl-', '2-Phenylchromanone', '2-Phenyl-2,3-dihydro-4H-chromen-4-one', 'MFCD00006841', 'MLS002667384', 'CHEBI:5070', 'CHEMBL274318', 'WX22P730FB', 'NSC50393', 'Propafenone IMpurity H (EP/BP/USP)', '(2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one', 'FLAVANONE (3,3-D2)', 'SMR001306759', '2-Phenyl-chroman-4-one', 'EINECS 207-654-8', 'NSC 50393', 'BRN 0183227', 'UNII-WX22P730FB', '2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one', 'flavan-4-one', 'Propafenone Hydrochloride Imp. H (EP); Propafenone Imp. H (EP); (2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one; Propafenone Hydrochloride Impurity H; Propafenone Impurity H', '2-phenyl-2,3-dihydrochromen-4-one', 'Flavanone, 98%', '(+/-)-flavanone', '2-phenyl-2', 'DL-FLAVANONE', 'Spectrum_000081', 'SpecPlus_000724', 'Spectrum2_000205', 'Spectrum3_000174', 'Spectrum4_001646', 'Spectrum5_000491', 'Flavone, 2,3-dihydro-', 'Oprea1_401736', 'SCHEMBL19745', 'BSPBio_001667', 'GTPL408', 'KBioGR_002111', 'KBioSS_000501', 'SPECTRUM200343', '5-17-10-00480 (Beilstein Handbook Reference)', 'MLS002207195', 'DivK1c_006820', 'SPBio_000189', 'MEGxp0_001684', 'DTXSID9022318', 'FLAVANONE, (+/-)-', 'ACon1_002246', 'KBio1_001764', 'KBio2_000501', 'KBio2_003069', 'KBio2_005637', 'KBio3_001167', 'ZONYXWQDUYMKFB-UHFFFAOYSA-', 'HY-N7128', 'BDBM50051358', 'CCG-21177', 's3679', 'AKOS000120276', 'AKOS016040110', 'AM10046', 'NCGC00095802-01', 'NCGC00095802-02', 'NCGC00095802-03', 'NCGC00095802-05', 'AS-48159', 'NCI60_004213', 'SY049235', '2-Phenyl-2,3-dihydro-4H-chromen-4-one #', 'CS-0030762', 'EU-0012871', 'F0255', 'FT-0618436', 'FT-0668547', 'NS00007587', '4H-1-Benzopyran-4-one,3-dihydro-2-phenyl-', 'EN300-17915', 'C00766', 'F19539', 'L000786', 'SR-01000500943', 'F4C11F5A-DFFA-4E0E-BCC9-2FD60204B2DD', 'SR-01000500943-1', 'BRD-A07824748-001-02-6', 'BRD-A07824748-001-03-4', 'Q27077305', 'Z57085783', 'PROPAFENONE HYDROCHLORIDE IMPURITY H [EP IMPURITY]', 'InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2', 'Flavanone-d5', 'Propafenone impurity H', 'BBL027613', 'STL373060', 'FLAVANONE', 'Flavanone', '487-26-3']	224.08373	2.821270000000001	missing	mcebio	pluskal_mce_1D2_A16_id
BPRNMVDTWIHULJ-AWEZNQCLSA-N	BPRNMVDTWIHULJ	Cc1csc2c1ncnc2NC(C)CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2)CC1	Cc1csc2c1ncnc2N[C@@H](C)CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2)CC1	LPA2 antagonist 1	['LPA2 antagonist 1', '1017606-66-4', 'CHEMBL256470', 'VC-6664', '(S)-N-(1-(4-((3,4-Dichlorophenyl)sulfonyl)piperazin-1-yl)propan-2-yl)-7-methylthieno[3,2-d]pyrimidin-4-amine', 'Thieno[3,2-d]pyriMidin-4-aMine, N-[(1S)-2-[4-[(3,4-dichlorophenyl)sulfonyl]-1-piperazinyl]-1-Methylethyl]-7-Methyl-', '(S)-{2-[4-(3,4-Dichloro-benzenesulfonyl)-piperazin-1-yl]-1-methyl-ethyl}-(7-methyl-thieno[3,2-d]pyrimidin-4-yl)-amine', 'N-[(2S)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine', 'LPA2-antagonist-1', 'SCHEMBL23607009', 'BCP11072', 'BDBM50373826', 'MFCD28716107', 'AKOS027314118', 'NCGC00390601-01', 'AS-82281', 'HY-18075', 'N-[(2S)-1-[4-(3,4-dichlorobenzenesulfonyl)piperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine', 'LPA2 antagonist 1', 'LPA2 antagonist 1', '1017606-66-4']	499.067022	3.141670000000002	both	mcebio	pluskal_mce_1D2_A16_id
VIJCCFFEBCOOIE-JOCHJYFZSA-N	VIJCCFFEBCOOIE	CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21	CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21	Nastorazepide	['Nastorazepide', '209219-38-5', 'Nastorazepide (Z-360)', 'Z-360 free acid', 'Z-360', 'R22TMY97SG', 'Z 360', '(R)-3-(3-(5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)ureido)benzoic acid', 'R-(-)-Z-360 Free acid', '3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid', 'Benzoic acid, 3-(((((3R)-5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2,3,4,5-tetrahydro-2-oxo-1H-1,5-benzodiazepin-3-yl)amino)carbonyl)amino)-', 'Z360', 'Z360; Nastorazepide', 'UNII-R22TMY97SG', 'NASTORAZEPIDE [INN]', 'GTPL907', 'NASTORAZEPIDE [WHO-DD]', 'SCHEMBL1556430', 'CHEMBL4303633', 'VIJCCFFEBCOOIE-JOCHJYFZSA-N', 'GLXC-11296', 'EX-A1929', 'CS-5383', 'NCGC00485486-01', 'AC-36256', 'HY-17617', 'MS-29658', 'D87151', 'A924416', 'Q27089277', '(R)-(-)-3-[3-(1-tert-butylcarbonylmethyl-2-oxo-5-cyclohexyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl)ureido]benzoic acid', '3-[[(3R)-1-cyclohexyl-5-(3, 3-dimethyl-2-oxobutyl)-4-oxo-2, 3-dihydro-1, 5-benzodiazepin-3-yl]carbamoylamino]benzoic acid', 'A15984', '3-{3-[(3R)-5-Cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-3-yl]ureido} acidbenzoic ester', 'Nastorazepide', 'Nastorazepide', '209219-38-5']	520.26857	3.479460000000003	both	mcebio	pluskal_mce_1D2_A16_id
NXWASIVXQMMPLM-ZXMXYHOLSA-N	NXWASIVXQMMPLM	CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1	CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1	VTP-27999	['VTP-27999', '942142-51-0', 'Methyl (2-((R)-(3-chlorophenyl)((R)-1-(((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propyl)carbamoyl)piperidin-3-yl)methoxy)ethyl)carbamate', 'VTP27999', 'VTP 27999', 'methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate', 'CHEMBL1276678', '254XY8NV84', 'UNII-254XY8NV84', 'NXWASIVXQMMPLM-ZXMXYHOLSA-N', 'methoxy}ethyl)carbamate', 'SCHEMBL1160991', 'DTXSID70583133', 'BCP10700', 'EX-A1756', 'BDBM50382334', 'AKOS016005345', 'DB12416', 'NCGC00378838-02', 'N-[2-[(R)-(3-Chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]am', 'TS-08692', 'NS00072155', 'Q27253906', '(2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl]', 'CARBAMIC ACID, N-(2-((R)-(3-CHLOROPHENYL)((3R)-1-((((2S)-2-(METHYLAMINO)-3-((3R)-TETRAHYDRO-2H-PYRAN-3-YL)PROPYL)AMINO)CARBONYL)-3-PIPERIDINYL)METHOXY)ETHYL)-, METHYL ESTER', 'Methyl (2-{(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate', 'methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate', 'Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-2-(Methylamino)-3-[(3r)-Tetrahydro-2h-Pyran-3-Yl]propyl}carbamoyl)piperidin-3-Yl]methoxy}ethyl)carbamate', 'methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate', 'RX5', 'MFCD20278231', 'N-[2-[(R)-(3-CHLOROPHENYL)[(3R)-1-[[[(2S)-2-(METHYLAMINO)-3-[(3R)-TETRAHYDRO-2H-PYRAN-3-YL]PROPYL]AMINO]CARBONYL]-3-PIPERIDINYL]METHOXY]ETHYL]CARBAMIC ACID METHYL ESTER', '1013937-63-7', 'VTP-27999 (TFA)', 'VTP-27999 TFA', 'Methyl N-[2-[(R)-(3-Chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]amino]carbonyl]-3-piperidinyl]methoxy]ethyl]carbamate trifluoroacetate', 'VTP-27999 Trifluoroacetate', 'VTP-27999 2,2,2-trifluoroacetate', 'VTP 27999 trifluoroacetate', 'BCP27647', 'methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid', 'AKOS027470210', 'CS-0312', 'BS-14161', 'HY-50769', 'S2488', 'D71035', 'VTP 27999, 2,2,2-trifluoroacetate;VTP27999, 2,2,2-trifluoroacetate;VTP-27999', 'Methyl (2-((R)-(3-chlorophenyl)((R)-1-(((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propyl)carbamoyl)piperidin-3-yl)methoxy)ethyl)carbamate 2,2,2-trifluoroacetate', 'VTP-27999', 'VTP-27999 (TFA)', '1013937-63-7']	524.276548	3.525290000000002	both	mcebio	pluskal_mce_1D2_A16_id
DGPGXHRHNRYVDH-UHFFFAOYSA-N	DGPGXHRHNRYVDH	Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1	Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1	S1RA	['S1RA', '878141-96-9', 'E-52862', '4-(2-((5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yl)oxy)ethyl)morpholine', 'ZW18DSD1H4', 'UNII-ZW18DSD1H4', '4-[2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl]morpholine', 'CHEMBL2170062', 'API-001', '4-(2-(5-Methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yloxy) ethyl) morpholine', '4-(2-{[5-METHYL-1-(NAPHTHALEN-2-YL)PYRAZOL-3-YL]OXY}ETHYL)MORPHOLINE', '4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine', '4-(2-{[5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yl]oxy}ethyl)morpholine', '88E', 'SCHEMBL99404', 'GTPL10431', 'DTXSID901022521', 'MR309', 'BCP08990', 'BDBM50396352', 'MFCD25976945', 's6754', 'sigma 1 receptor antagonist (S1RA)', 'AKOS026750239', 'E 52862 (S1RA)', 'SB17181', 'compound 28 [PMID: 22784008]', 'NCGC00371119-04', 'AC-35869', 'BE177449', 'HY-18099', 'MS-25126', 'FT-0700391', 'E52862', 'Q7388203', '4-[2-[[5-methyl-1-(2-naphthalenyl)-1h-pyrazol-3-yl]oxy]ethyl] morpholine', '4-[2-[[5-methyl-1-(2-naphthalenyl)-1H-pyrazol-3-yl]oxy]ethyl]-morpholine', 'MORPHOLINE, 4-(2-((5-METHYL-1-(2-NAPHTHALENYL)-1H-PYRAZOL-3-YL)OXY)ETHYL)-', 'DA-40938', '4-[2-[[5-Methyl-1-(2-naphthalenyl)-1H-pyrazol-3-yl]oxy]ethyl]morpholine', '1265917-14-3', 'S1RA (hydrochloride)', 'S1RA hydrochloride', 'E-52862 hydrochloride', 'E-52862 HCl', '18XZ7850YN', '4-[2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl]morpholine;hydrochloride', 'P-027', '4-(2-((5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yl)oxy)ethyl)morpholine hydrochloride', '4-(2-{[5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yl]oxy}ethyl)morpholine hydrochloride', 'S1RA HCl', '4-tert.Butylcalix[4]arene', 'SCHEMBL99116', 'UNII-18XZ7850YN', 'EX-A357', 'BCP24076', 'HY-18099A', 'AKOS016395027', 'SB17182', 'BS177543', 'MS-26038', 'A903622', 'J-690378', '4-(2-(5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yloxy)ethyl)morpholine hydrochloride', 'E52862 HCl;E-52862 hydrochloride;; E-52862 HCl; E 52862 hydrochloride; S1RA hydrochloride', 'S1RA', 'S1RA (hydrochloride)', '1265917-14-3']	337.179027	1.90937	positive	mcebio	pluskal_mce_1D2_A16_id
MWKYMZXCGYXLPL-ZDUSSCGKSA-N	MWKYMZXCGYXLPL	CCC(=O)N1CCC(Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1	CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1	Leniolisib	['Leniolisib', '1354690-24-6', 'Cdz173 free base', 'Cdz-173 free base', 'CDZ173', 'Leniolisib [INN]', 'CDZ173-NX', 'Leniolisib free base', 'CDZ-173-NX', 'L22772Z9CP', 'Leniolisib (CDZ173)', '(S)-1-(3-((6-(6-methoxy-5-(trifluoromethyl)pyridin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino)pyrrolidin-1-yl)propan-1-one', 'UNII-L22772Z9CP', '1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one', 'CDZ-173', '1-Propanone, 1-((3S)-3-((5,6,7,8-tetrahydro-6-(6-methoxy-5-(trifluoromethyl)-3-pyridinyl)pyrido(4,3-d)pyrimidin-4-yl)amino)-1-pyrrolidinyl)-', 'Example 67 (WO2012004299)', 'Example 67 [WO2012004299]', '1-((3S)-3-((6-(6-METHOXY-5-(TRIFLUOROMETHYL)PYRIMIDIN-3-YL)-5,6,7,8-TETRAHYDROPYRIDO(4,3-D)PYRIMIDIN-4-YL)AMINO)PYRROLIDIN-1-YL)PROPAN-1-ONE', 'leniolisibum', 'Leniolisib;  CDZ173', 'Leniolisib (USAN/INN)', 'LENIOLISIB [USAN]', 'LENIOLISIB [WHO-DD]', 'SCHEMBL323054', 'GTPL9424', 'CHEMBL3643413', 'C21H25F3N6O2', 'BDBM118299', 'GLXC-25777', 'EX-A2854', 'MFCD30470232', 's8752', 'ZB1510', 'AKOS028114976', 'CS-7524', 'DC22326', '1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-y', '1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-ylamino]-pyrrolidin-1-yl}-propan-1-one', 'AC-35599', 'AS-56217', 'HY-17635', 'D11158', 'US8653092, 67', 'Q27282602', '9NQ', 'JOENJA', 'A16796', 'Leniolisib', 'Leniolisib', '1354690-24-6']	450.199109	1.4967399999999995	both	mcebio	pluskal_mce_1D2_A16_id
JQLBBYLGWHUHRW-KUBAVDMBSA-N	JQLBBYLGWHUHRW	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O	Edasalonexent	['Edasalonexent', '1204317-86-1', 'CAT-1004', 'Edasalonexent [INN]', 'Edasalonexent [USAN]', 'AF3Z6434KS', 'N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxybenzamide', 'Benzamide, 2-hydroxy-N-(2-(((4Z,7Z,10Z,13Z,16Z,19Z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)amino)ethyl)-', 'Edasalonexent [USAN:INN]', 'UNII-AF3Z6434KS', 'AMY350', 'SCHEMBL1823117', 'CHEMBL3786673', 'CAT1004', 'JQLBBYLGWHUHRW-KUBAVDMBSA-N', 'CAT 1004', 'WHO 10223', 'AKOS040741685', 'DB15010', 'HY-17630', 'MS-29122', 'CS-0016786', 'Q27273902', 'N-(2-((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenamido)ethyl)-2-hydroxybenzamide', 'N-(2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16, 19-hexaenamidoethyl)-2-hydroxybenzamide', 'N-(2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenamidoethyl)-2-hydroxybenzamide', 'Edasalonexent', 'Edasalonexent', '1204317-86-1']	490.319543	6.198980000000007	both	mcebio	pluskal_mce_1D2_A16_id
KCFYEAOKVJSACF-UHFFFAOYSA-N	KCFYEAOKVJSACF	CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12	CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12	Arbidol	['Arbidol', 'umifenovir', '131707-25-0', 'Umifenovir [INN]', 'ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate', 'ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate', 'MLS000777586', '93M09WW4RU', 'Umifenovir (INN)', '1H-Indole-3-carboxylic acid, 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-, ethyl ester', 'SMR000413980', '1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester', 'C22H25BrN2O3S', 'UNII-93M09WW4RU', '6-Bromo-4-dimethylaminomethyl-5-hydroxy-1-methyl-2-phenylsulfanylmethyl-1H-indole-3-carboxylic  acid ethyl ester', '75U', 'ETHYL 6-BROMO-4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-1-METHYL-2-((PHENYLSULFANYL)METHYL)-1H-INDOLE-3-CARBOXYLATE', 'Arbidol; Umifenovir', 'AR-1I9514', 'ChemDiv1_000732', 'UMIFENOVIR [WHO-DD]', 'Oprea1_384852', 'Oprea1_482224', 'MLS006011808', 'cid_131411', 'SCHEMBL1068701', 'CHEMBL1214598', 'BDBM83797', 'GTPL11089', 'HMS589B06', 'DTXSID60895015', 'CHEBI:134730', 'KCFYEAOKVJSACF-UHFFFAOYSA-N', 'HMS2760J21', 'BCP04187', 'EX-A3050', 'MFCD01326495', 'AKOS001485435', 'AT13213', 'DB13609', 'DT-0014', 'NCGC00246387-01', 'NCGC00246387-02', 'NCGC00246387-06', 'NCGC00246387-09', 'ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate', 'ethyl 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate', 'Ethyl 6-bromo-5-hydroxy-1-methyl-4-((dimethylamino)methyl)-2-[(phenylthio)methyl]-1H-indole-3-carboxylate', 'HY-14904', 'CS-0003625', 'NS00071612', 'D10558', 'AB00644670_06', 'A888382', 'Q27271599', '1-METHYL-2-((PHENYLTHIO)METHYL)-3-CARBETHOXY-4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-6-BROMINDOLE', '5674-91-9', '6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester', '6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]indole-3-carboxylic acid ethyl ester', '6-Bromo-4-dimethylaminomethyl-5-hydroxy-1-methyl-2-phenylsulfanylmethyl-1H-indole-3-carboxylic acid ethyl ester', '6-Bromo-5-hydroxy-4-methylaminomethyl-1-methyl-2-benzenesulfenylmethylindole-3-ethyl carboxylate', 'ethyl 6-bromanyl-4-[(dimethylamino)methyl]-1-methyl-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate', 'ethyl 6-bromo-5-hydroxy-4-dimethylaminomethyl-1-methyl-2-phenylthiomethylindole-3-carboxilate', 'Arbidol base', 'STK021887', '131707-23-8', 'Umifenovir (hydrochloride)', 'Arbidol Hydrochloride', 'Arbidol HCl', 'Umifenovir hydrochloride', 'Ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate hydrochloride', 'Arbidol (hydrochloride)', 'Arbidol HCl (Umifenovir)', '8CXV4OU367', 'MFCD00344795', 'ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;hydrochloride', 'ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-(phenylthiomethyl)-1H-indole-3-carboxylate hydrochloride', 'Ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate hydrochloride', '1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester, hydrochloride (1:1)', 'C22H26BrClN2O3S', 'UNII-8CXV4OU367', 'Umifenovir HCl', '1H-INDOLE-3-CARBOXYLIC ACID, 6-BROMO-4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-1-METHYL-2-((PHENYLTHIO)METHYL)-, ETHYL ESTER, HYDROCHLORIDE (1:1)', 'SCHEMBL247345', 'ALBB-028966', 'BCP26241', 'HY-14904A', 's2120', 'AKOS005111018', 'AC-1622', 'CCG-269804', 'CS-1999', 'EX-A3050-1', 'Umifenovir HCl; Umifenovir hydrochloride', 'UMIFENOVIR HYDROCHLORIDE [WHO-DD]', 'AM808019', 'AS-13265', 'SY225358', 'DB-080706', 'FT-0645229', 'SW154718-2', 'A806299', 'SR-01000407641', 'J-501287', 'Q4475505', 'SR-01000407641-1', '(3S,4R,5R)-tetrahydro-2H-pyran-2,2,3,4,5-pentaol hydrochloride', '1H-INDOLE-3-CARBOXYLIC ACID, 6-BROMO-4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-1-METHYL-2-((PHENYLTHIO)METHYL)-, ETHYL ESTER, MONOHYDROCHLORIDE', '1H-Indole-3-carboxylic acid, 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-, ethyl ester, moonohydrochloride', '1H-indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester, hydrochloride', '6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1h-indole-3-carboxylic acid ethyl ester hydrochloride', '6-BROMO-4-[(DIMETHYLAMINO)METHYL]-5-HYDROXY-1-METHYL-2-[(PHENYLTHIO)METHYL]-1H-INDOLE-3-CARBOXYLIC ACID ETHYL ESTER MONOHYDROCHLORIDE', 'ethyl 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate hydrochloride', 'Arbidol', 'Umifenovir (hydrochloride)', '131707-23-8']	476.076926	4.014030000000004	positive	mcebio	pluskal_mce_1D2_A17_id
NDNKNUMSTIMSHQ-URZKGLGPSA-N	NDNKNUMSTIMSHQ	CC(C)C1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CCN3CCCCC3)C12	CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21	GW311616	['GW311616', '198062-54-3', 'GW-311616', '(+)-GW-311616', 'L8012V52PN', 'Pyrrolo(3,2-b)pyrrol-2(1H)-one, hexahydro-3-(1-methylethyl)-1-(methylsulfonyl)-4-((2E)-1-oxo-4-(1-piperidinyl)-2-butenyl)-, (3S,3aS,6aR)-', '(3aR,6S,6aS)-4-methylsulfonyl-1-[(E)-4-piperidin-1-ylbut-2-enoyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one', 'Pyrrolo(3,2-b)pyrrol-2(1H)-one, hexahydro-3-(1-methylethyl)-1-(methylsulfonyl)-4-((2E)-1-oxo-4-(1-piperidinyl)-2-buten-1-yl)-, (3S,3aS,6aR)-', 'UNII-L8012V52PN', 'SCHEMBL6620439', 'CHEMBL2367812', 'BCP11029', 'AKOS030526697', 'CS-3126', 'NCGC00390674-01', 'BG168512', 'HY-15891', 'MS-26715', 'Pyrrolo(3,2-b)pyrrol-2(1H)-one, hexahydro-3-(1-methylethyl)-1-(methylsulfonyl)-4-(1-oxo-4-(1-piperidinyl)-2-butenyl)-, (3S-(3alpha,3aalpha,4(E),6abeta))-', 'GW 311616', 'A925045', 'Q27282819', '(3S,3aS,6aR)-3-Isopropyl-1-(methylsulfonyl)-4-((E)-4-(piperidin-1-yl)but-2-enoyl)hexahydropyrrolo[3,2-b]pyrrol-2(1H)-one', 'PYRROLO(3,2-B)PYRROL-2(1H)-ONE, HEXAHYDRO-3-(1-METHYLETHYL)-1-(METHYLSULFONYL)-4-(1-OXO-4-(1-PIPERIDINYL)-2-BUTENYL)-, (3S-(3.ALPHA.,3A.ALPHA.,4(E),6A.BETA.))-', '(3abeta,6aalpha)-1-(Methylsulfonyl)-3beta-isopropyl-4-(4-piperidino-2-butenoyl)octahydropyrrolo[3,2-b]pyrrole-2-one', 'GW311616', 'GW311616', '198062-54-3']	397.203527	1.0720000000000016	positive	mcebio	pluskal_mce_1D2_A17_id
YVXVTLGIDOACBJ-SFHVURJKSA-N	YVXVTLGIDOACBJ	CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2)cc1	CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2)cc1	Andarine	['Andarine', '401900-40-1', 'GTX-007', 'S-4 cpd', 'UNII-7UT2HAH49H', '(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide', '7UT2HAH49H', 'S-3-(4-Acetylamino-phenoxy)-2-hydroxy-2-methyl-n-(4-nitro-3-trifluoromethyl-phenyl)-propionamide', 'SARM S-4', 'GTx 007', 'CHEMBL125236', 'Propanamide, 3-(4-(acetylamino)phenoxy)-2-hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)-, (2S)-', 'Andarine (GTX-007)', '3-(4-acetylamino-phenoxy)-2-hydroxy-2-methyl-n-(4-nitro-3-trifluoromethylphenyl)propionamide', '3-(4-acetylaminophenoxy)-2-hydroxy-2-methyl-N-(4-nitro-3-trifluoromethylphenyl)-propionamide', '(2S)-3-(4-acetamido-phenoxy)-2-hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-phenyl)-propionamide', '(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide', '(S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide', 'GTX007', 'YVXVTLGIDOACBJ-SFHVURJKSA-N', 'h_166_andarine_s4', 'ANDARINE;S4', 'MLS006010738', 'Nonsteroidal AR Ligand, S-6', 'GTPL7849', 'SCHEMBL2689756', 'BDBM18665', 'CHEBI:94760', 'DTXSID40193187', 'EX-A724', '3b68', 'BCPP000400', 'HMS3654M08', 'AMY38109', 'BCP01832', 'MFCD09027386', 's1140', 'AKOS005145785', 'AKOS015841082', 'BMC185567 S-4', 'BCP9000302', 'CCG-264833', 'CS-0160', 'DB07423', 'NCGC00263150-01', 'NCGC00263150-02', 'NCGC00263150-04', 'AC-26920', 'AS-19581', 'HY-12023', 'S-4', 'SMR004701697', 'NS00098760', 'SW219160-1', 'J-523346', 'Q4753617', 'BRD-K82164249-001-02-7', '(2S)-3-[4-(Acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide; N-[4-Nitro-3-(trifluoromethyl)phenyl]-(2S)-3-[4-(acetylamino)', '(S)-3-(4-Acetylaminophenoxy)-2-hydroxy-2-methyl-N-(4-nitro-3-trifluoromethylphenyl)propionamide', '(S)-3-(4-Acetylaminophenoxy)-2-hydroxy-2-methyl-N-(4-nitro-3-trifluoromethylphenyl)propionamide, analytical standard', 'B68', 'N-[4-Ntro-3-(Trfluoromethyl)phenyl]-(2s)-3-[4-(acetylamno)phenoxy]-2-hydroxy-2-methylpropanamde', 'Propanamide, 3-?[4-?(acetylamino)?phenoxy]?-?2-?hydroxy-?2-?methyl-?N-?[4-?nitro-?3-?(trifluoromethyl)?phenyl]?-?, (2S)?-', '(S)-Andarine', 'Andarine - GTX-007', 'Andarine', 'GTx-007', '401900-40-1']	441.11477	1.68155	both	mcebio	pluskal_mce_1D2_A17_id
BWXLCOBSWMQCGP-UHFFFAOYSA-N	BWXLCOBSWMQCGP	COc1c(O)cc(CC(=O)O)cc1	COc1c(O)cc(CC(=O)O)cc1	1131-94-8	['1131-94-8', '3-Hydroxy-4-methoxyphenylacetic acid', 'Isohomovanillic acid', '2-(3-hydroxy-4-methoxyphenyl)acetic acid', 'Homoisovanillic acid', '4-Methoxy-3-hydroxyphenylacetic acid', '(3-hydroxy-4-methoxyphenyl)acetic acid', 'CHEBI:70818', 'MFCD00016829', '2-(3-hydroxy-4-methoxyphenyl) acetic acid', '3-Hydroxy-4-methoxyphenylacetic acid;iso-HVA;Homoisovanillic acid', 'Benzeneacetic acid, 3-hydroxy-4-methoxy-', 'Homo-iso-vanillic acid', '3-Hydroxy-4-methoxyphenylaceticacid', 'Homoisovanillate', 'Isohomovanillate', '2-(3-hydroxy-4-methoxy-phenyl)acetic acid', '3-Hydroxy-4-methoxybenzeneacetic acid', 'MLS000574994', 'SCHEMBL347877', 'CHEMBL1299652', '3-Hydroxy-4-methoxyphenylacetate', '4-Methoxy-3-hydroxyphenylacetate', 'DTXSID10150287', 'BWXLCOBSWMQCGP-UHFFFAOYSA-N', 'HMS2201F11', 'HMS3334G16', '4-Methoxy-m-hydroxybenzenacetic acid', 'CX1259', 's6479', '3-hydroxy-4-methoxyphenyl acetic acid', 'AKOS006228912', 'AC-2776', 'CS-W002110', 'HY-W002110', '3-hydroxy-4-methoxy-phenyl acetic acid', '2-(3-hydroxy-4-methoxyphenyl)aceticacid', 'NCGC00247611-01', 'AM808209', 'DS-17504', 'SMR000156294', 'SY002879', '(3-hydroxy-4-methoxy-phenyl)-acetic acid', '3-Hydroxy-4-methoxyphenylacetic acid, 97%', 'FT-0633386', 'H1455', 'NS00014855', 'EN300-66667', 'AE-508/43282304', 'J-002914', 'Q27139116', 'Z1065613560', '2-(3-hydroxy-4-methoxyphenyl)acetic acid;3-Hydroxy-4-methoxyphenylacetic Acid', '3-Hydroxy-4-methoxyphenylacetic acid; iso-HVA; Homoisovanillic acid', '1131-94-8', 'Isohomovanillic acid', '1131-94-8']	182.057909	0.0483699999999999	missing	mcebio	pluskal_mce_1D2_A17_id
PGNICAOCNIVZRV-NSHDSACASA-N	PGNICAOCNIVZRV	[N-]=[N+]=Nc1ccccc1COC(=O)NCCCCC(N)C(=O)O	[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O	1131963-69-3	['1131963-69-3', 'H-L-Lys(2-N3-Z)-OH', 'SCHEMBL14859389', 'AT10249', '(2S)-2-AMINO-6-[(2-AZIDOPHENYL)METHOXYCARBONYLAMINO]HEXANOIC ACID', 'J3.641.399I', '(S)-2-Amino-6-[[(2-azidobenzyloxy)carbonyl]amino]hexanoic acid', '1984862-48-7', 'OABK (hydrochloride)', 'OABK hydrochloride', '(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride', 'OAKB hydrochloride', 'SCHEMBL20945361', 'EX-A3345', 'CS-6004', 'BO173022', 'MS-25617', 'HY-100825', 'F85465', '1131963-69-3', 'OABK (hydrochloride)', '1984862-48-7']	321.143704	2.0014799999999995	both	mcebio	pluskal_mce_1D2_A17_id
PTQXTEKSNBVPQJ-UHFFFAOYSA-N	PTQXTEKSNBVPQJ	CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1	CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1	Avasimibe	['Avasimibe', '166518-60-1', 'CI-1011', '2,6-Diisopropylphenyl (2-(2,4,6-triisopropylphenyl)acetyl)sulfamate', '((2,4,6-Tris(1-methylethyl)phenyl)acetyl)sulfamic acid 2,6-bis(1-methylethyl)phenyl ester', '28LQ20T5RC', 'CHEMBL101309', '2,6-Diisopropylphenyl (2-(2,4,6-triisopropylphenyl)-acetyl)sulfamate', 'MFCD00934956', '[2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate', 'Sulfamic acid, N-[2-[2,4,6-tris(1-methylethyl)phenyl]acetyl]-, 2,6-bis(1-methylethyl)phenyl ester', 'N-((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)-2,4,6-tris(1-methylethyl)-benzeneacetamide', 'Avasimibe [USAN]', 'SMR002530075', 'CI 1011', 'Avasimibe [USAN:INN]', 'UNII-28LQ20T5RC', 'PD 148515', 'Avasimibe,CI-1011', 'AVASIMIBE [INN]', 'AVASIMIBE [MI]', 'Avasimibe (USAN/INN)', '2,6-Diisopropylphenyl ((2,4,6-triisopropylphenyl)acetyl)sulfamate', '2,6-diisopropylphenyl 2-(2,4,6-triisopropylphenyl)acetylsulfamate', 'Avasimibe (CI-1011)', 'AVASIMIBE [WHO-DD]', 'N-((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)-2,4,6-tris(1-methylethyl)benzeneacetamide', 'N-[(2,6-DIISOPROPYLPHENOXY)SULFONYL]-2-(2,4,6-TRIISOPROPYLPHENYL)ACETAMIDE', 'Avasimibe (CI-1011)?', 'BIDD:PXR0029', 'SCHEMBL15876', 'MLS006010422', 'MLS006010991', 'Avasimibe, >=98% (HPLC)', 'DTXSID80168117', 'CHEBI:177719', 'HMS3655H08', 'HMS3866C13', 'BCP02302', 'EX-A2230', 'BDBM50069900', 's2187', 'AKOS015913985', 'BCP9000344', 'CCG-269706', 'CS-5695', 'DB06442', 'SB19572', '2,6-bis(1-methylethyl)phenyl ((2,4,6-tris(1-methylethyl)phenyl)acetyl)sulfamate', 'Benzeneacetamide, N-((2,6-bis(1-methylethyl)phenoxy)sulfonyl)-2,4,6-tris(1-methylethyl)-', 'NCGC00346572-01', 'NCGC00346572-02', 'AC-35841', 'AS-74646', 'Avasimibe; CI-1011; PD-148515', 'HY-13215', 'PD-148515', 'FT-0737704', 'NS00068604', 'SW219628-1', 'C73212', 'D03012', 'SR-01000944953', 'J-523295', 'SR-01000944953-1', 'Q27254327', '[2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulamate', '[2-(2,4,6-Triisopropyl-phenyl)-acetyl]-sulfamic acid 2,6-diisopropyl-phenyl ester', '1-({[2,6-bis(propan-2-yl)phenoxy]sulfonyl}amino)-2-[2,4,6-tris(propan-2-yl)phenyl]ethan-1-one', 'CI-1011; PD 148515; [[2,4,6-tris(1-methylethyl)phenyl]acetyl]-, 2,6-bis(1-methylethyl)phenyl ester] sulfamic acid', 'Avasimibe - CI-1011', 'CI1011', '[[2,4,6-tris(1-methylethyl)phenyl]acetyl]-, 2,6-bis(1-methylethyl)phenyl ester] sulfamic acid', 'CI-1011; PD-148515', 'Avasimibe', 'Avasimibe', '166518-60-1']	501.29128	6.495430000000007	negative	mcebio	pluskal_mce_1D2_A17_id
ZNSVOHSYDRPBGI-CBQRAPNFSA-N	ZNSVOHSYDRPBGI	O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1	O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1	1341224-83-6	['1341224-83-6', 'PF-4136309', 'INCB8761', '1372407-07-2', 'INCB8761(PF-4136309)', 'PF4136309', '857679-55-1', 'INCB-8761', 'PF-04136309', 'N-(2-((S)-3-(((1r,4S)-4-hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2-yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'PF 4136309', 'Benzamide, N-[2-[(3S)-3-[[cis-4-hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl]amino]-1-pyrrolidinyl]-2-oxoethyl]-3-(trifluoromethyl)-', 'N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'N-(2-((S)-3-((trans-4-hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2-yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'CHEMBL2029422', '3M2595V4KT', '(Rac)-PF-4136309', '(s)-PF-4136309', 'N-[2-[(3S)-3-[[4-Hydroxy-4-[5-(pyrimidin-2-yl)pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'Benzamide, N-(2-((3S)-3-((trans-4-hydroxy-4-(5-(2-pyrimidinyl)- 2-pyridinyl)cyclohexyl)amino)-1-pyrrolidinyl)-2-oxoethyl)-3-(trifluoromethyl)-', 'N-(2-((3S)-3-((trans-4-Hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2- yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'N-{2-oxo-2-[(3S)-3-{[(1s,4s)-4-hydroxy-4-[5-(pyrimidin-2-yl)pyridin-2-yl]cyclohexyl]amino}pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)benzamide', 'INCB 8761', 'Benzamide, N-[2-[(3S)-3-[[4-hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl]amino]-1-pyrrolidinyl]-2-oxoethyl]-3-(trifluoromethyl)-', 'N-[2-((3S)-3-{[4-Hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino}pyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'INCB8761/PF-4136309', 'PF04136309', 'UNII-3M2595V4KT', 'GTPL9032', 'SCHEMBL1377713', 'ZNSVOHSYDRPBGI-LXWOLXCRSA-N', 'DTXSID201026041', 'BCP03515', 'BCP29071', 'CS-M3082', 'EX-A2696', 'N-{2-OXO-2-[(3S)-3-{[(1R,4R)-4-HYDROXY-4-[5-(PYRIMIDIN-2-YL)PYRIDIN-2-YL]CYCLOHEXYL]AMINO}PYRROLIDIN-1-YL]ETHYL}-3-(TRIFLUOROMETHYL)BENZAMIDE', 'XEC40707', 'BDBM50382932', 'HY-13245A', 'HY-13245B', 'NSC796433', 'AKOS030526422', 'AKOS032947245', 'AKOS040753735', 'BCP9000786', 'CS-0610', 'NSC-796433', 'PF-4136309 [WHO-DD]', 'compound 17 [PMID: 24900280]', 'NCGC00390572-01', 'AC-30237', 'AS-75226', 'BS-51392', 'HY-13245', 'BCP0726000196', 'CS-0021951', 'INCB8761 (PF-4136309)', 'INCB8761(PF-4136309)?', 'C12852', 'C14659', 'F20787', 'A900925', 'J-523917', '(S)-N-(2-(3-((4-Hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2-yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'Benzamide, N-[2-[(3S)-3-[[4-hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl]amino]-1-pyrrolidinyl]-2-oxoethyl]-...', 'Benzamide,N-[2-[(3S)-3-[[cis-4-hydroxy-4-[5-(2-pyrimidinyl)-2-pyridinyl]cyclohexyl]amino]-1-pyrrolidinyl]-2-oxoethyl]-3-(trifluoromethyl)-', 'N-(2-((3S)-3-((4-Hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2-yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-oxoethyl)-3-(trifluoromethyl)benzamid e', 'N-(2-((3S)-3-((cis-4-Hydroxy-4-(5-(2-pyrimidinyl)-2-pyridinyl)cyclohexyl)amino)-1-pyrrolidinyl)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'N-(2-((S)-3-(((1r,4S)-4-hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2-yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-oxoethyl)-3-(...', 'N-(2-((S)-3-(((1r,4S)-4-hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2-yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-oxoethyl)-3-(trifluoromethyl)b enzamide', 'N-[2-((3S)-3-{[4-Hydroxy-4-(5-pyrimidin-2-yipyridin-2-yl)cyclohexyl]amino}pyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'INCB8761 - PF-4136309', '1341224-83-6', 'PF-4136309', '1341224-83-6']	568.240974	2.763950000000002	both	mcebio	pluskal_mce_1D2_A17_id
VLPIATFUUWWMKC-UHFFFAOYSA-N	VLPIATFUUWWMKC	Cc1c(OCC(C)N)c(C)ccc1	Cc1c(OCC(C)N)c(C)ccc1	Mexiletine	"['Mexiletine', '31828-71-4', '1-(2,6-dimethylphenoxy)propan-2-amine', '1-(2,6-Dimethylphenoxy)-2-propanamine', 'Mexiletina', 'Mexiletinum', 'Mexitil', 'dl-mexiletine', 'Mexiletinum [INN-Latin]', 'Mexiletina [INN-Spanish]', '(RS)-Mexiletine', '2-Propanamine, 1-(2,6-dimethylphenoxy)-', '1-Methyl-2-(2,6-xylyloxy)ethylamine', 'ETHYLAMINE, 1-METHYL-2-(2,6-XYLYLOXY)-', '(+/-)-Mexiletine', ""1-(2',6'-Dimethylphenoxy)-2-aminopropane"", '1-(2,6-Dimethylphenoxy)-2-aminopropane', 'EINECS 250-825-7', 'UNII-1U511HHV4Z', 'Mexiletine (INN)', '1-methyl-2-(2,6-xylyloxy)ethanamine', 'BRN 2092205', '1U511HHV4Z', 'CHEBI:6916', '(2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane', 'CHEMBL558', '2-Amino-1-(2,6-dimethylphenoxy)propane', 'Mexilitine', 'DTXSID8048446', '(+-)-1-(2,6-dimethylphenoxy)propan-2-amine', 'MEXILETINE [INN]', 'Mexiletinum (INN-Latin)', 'Mexiletina (INN-Spanish)', 'Mexiletine [INN:BAN]', ""(+/-)-2-AMINO-1-(2',6'-DIMETHYLPHENOXY)PROPANE"", '(2-((2,6-DIMETHYLPHENYL)OXY)-1-METHYLETHYL)AMINE', '1-(2,6-Xylyloxy)-2-aminopropane', '2-(2-aminopropoxy)-1,3-dimethylbenzene', 'NCGC00015659-06', 'Mexitil (Salt/Mix)', 'Mexiletinehydrochloride', '1-(2,4-Dimethylphenoxy)-2-propanamine', 'Spectrum_001602', 'MEXILETINE [MI]', '1-(2,6-Dimethylphenoxy)-2-amino propane', 'Prestwick0_000241', 'Prestwick1_000241', 'Prestwick2_000241', 'Prestwick3_000241', 'Spectrum3_000727', 'Spectrum4_000795', 'Spectrum5_001279', 'MEXILETINE [VANDF]', 'MEXILETINE [WHO-DD]', 'Lopac0_000784', 'SCHEMBL16081', 'BSPBio_000022', 'BSPBio_002254', 'KBioGR_001270', 'KBioSS_002082', 'DivK1c_000834', 'SPBio_002241', 'BPBio1_000026', 'GTPL2629', 'DTXCID8028420', 'KBio1_000834', 'KBio2_002082', 'KBio2_004650', 'KBio2_007218', 'KBio3_001474', 'C01BB02', 'NINDS_000834', 'Mexiletine hydrochloride (Salt/Mix)', 'BDBM50117271', 'MFCD00792471', 'AKOS015890265', 'CCG-204869', 'DB00379', 'SB45974', 'SB45976', 'SDCCGSBI-0050762.P004', 'IDI1_000834', 'NCGC00015659-02', 'NCGC00015659-03', 'NCGC00015659-04', 'NCGC00015659-05', 'NCGC00015659-07', 'NCGC00015659-08', 'NCGC00015659-09', 'NCGC00015659-10', 'NCGC00015659-11', 'NCGC00015659-13', 'NCGC00015659-23', 'NCGC00162253-01', 'NCGC00162253-02', '1-(2,6-dimethylphenoxy)-2-propanolamine', 'SBI-0050762.P003', '2-(2,6-dimethylphenoxy)-1-methylethylamine', 'AB00053683', 'FT-0605484', 'FT-0658952', 'NS00008331', '2-(2,6-dimethylphenoxy)-1-methyl-ethylamine', 'EN300-54300', '2-(2,6-Dimethyl-phenoxy)-1-methyl-ethylamine', 'C07220', 'D08215', '(+/-)-1-(2,6-dimethylphenoxy)propan-2-amine', 'AB00053683_10', 'AB00053683_11', 'Q420377', 'W-106874', 'BRD-A64092382-003-04-3', 'BRD-A64092382-003-09-2', '2-(2,6-Dimethyl-phenoxy)-1-methyl-ethylamine(Mexiletine)', '5370-01-4', 'Mexiletine (hydrochloride)', 'Mexiletine hydrochloride', 'Mexiletine HCL', 'Mexiletene hydrochloride', 'Katen', '1-(2,6-Dimethylphenoxy)-2-propanamine hydrochloride', '1-(2,6-dimethylphenoxy)propan-2-amine hydrochloride', 'Ko 1173 Cl', '2-Propanamine, 1-(2,6-dimethylphenoxy)-, hydrochloride', 'KOE-1173 (hydrochloride)', 'KO1173', '1-Methyl-2-(2,6-xylyloxy)ethylammonium chloride', 'NSC-758639', 'KO-1173', '1-(2,6-dimethylphenoxy)propan-2-amine;hydrochloride', '2-(2-aminopropoxy)-1,3-dimethylbenzene hydrochloride', 'DTXSID2045783', 'KO-1173-Cl', 'KO-1173 CL', '1-(2,6-Dimethylphenoxy)-2-propylamine Hydrochloride', '606D60IS38', 'NCGC00094121-01', 'DTXCID0025783', '1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride', '1-(2,6-Dimethylphenoxy)-2-aminopropane hydrochloride', 'CHEBI:6917', '(+-)-1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride', 'SMR000326711', 'CAS-5370-01-4', 'SR-01000075986', 'MFCD00216024', 'R-(-)-Mexiletine Hydrochloride', 'KO 1173', '(2S)-1-(2,6-dimethylphenoxy)propan-2-amine;hydrochloride', 'Mexiletine, HCl', '1-(2,6-Xylyloxy)-2-aminopropane hydrochloride', 'Prestwick_666', 'EINECS 226-362-1', 'Mexitil (TN)', 'SCHEMBL42226', 'MLS001056756', 'MLS002222239', 'MLS002548872', 'SPECTRUM1503929', 'MEXILITENE HYDROCHLORIDE', 'Mexiletine hydrochloride, powder', 'CHEMBL1200606', 'Ethylamine, 1-methyl-2-(2,6-xylyloxy)-, hydrochloride', 'UNII-606D60IS38', 'HMS1568B04', 'Pharmakon1600-01503929', '2-Propanamine, 1-(2,6-dimethylphenoxy)-, hydrochloride, (+-)-', 'BCP28602', 'HY-A0093', 'Tox21_111249', 'Tox21_500784', 'Mexiletine hydrochloride ( ge 98%)', 'Mexiletine hydrochloride ( ge 99%)', 'MEXILETINE HYDROCHLORIDE [MI]', 'NSC758639', 's4225', 'Mexiletine hydrochloride (JP17/USP)', 'MEXILETINE HYDROCHLORIDE [JAN]', 'AKOS009139802', 'Tox21_111249_1', 'Tox21_111249_2', 'AC-4260', 'AC-8240', 'CCG-213246', 'LP00784', 'MEXILETINE HYDROCHLORIDE [USAN]', 'NC00682', 'NSC 758639', 'SB79359', 'MEXILETINE HYDROCHLORIDE [MART.]', 'MEXILETINE HYDROCHLORIDE [VANDF]', 'MEXILETINE HYDROCHLORIDE [USP-RS]', 'MEXILETINE HYDROCHLORIDE [WHO-DD]', 'NCGC00015659-14', 'NCGC00094121-02', 'NCGC00094121-03', 'NCGC00094121-04', 'NCGC00261469-01', '5370-01-4 (HCl)', 'AS-13790', 'Mexiletine hydrochloride [USAN:USP:JAN]', '1-(2,6-Dimethylphenoxy)-2-propanamine HCl', 'EU-0100784', 'FT-0672397', 'FT-0672398', 'M2040', 'SW196821-3', 'EN300-53944', 'MEXILETINE HYDROCHLORIDE [ORANGE BOOK]', 'D00639', 'M 2727', 'MEXILETINE HYDROCHLORIDE [EP MONOGRAPH]', 'MEXILETINE HYDROCHLORIDE [USP IMPURITY]', 'MEXILETINE HYDROCHLORIDE [USP MONOGRAPH]', 'A829739', 'Mexiletine HCl;KO-1173; KO 1173; KO1173', 'SR-01000075986-1', 'SR-01000075986-6', 'W-105713', 'Q27107357', 'Z2237335016', '1-(2,6-Dimethylphenoxy)-2-propanamine hydrochloride, 97%', '(+/-)-1-METHYL-2-(2,6-XYLYLOXY)ETHYLAMINE HYDROCHLORIDE', '2-PROPANAMINE, 1-(2,6-DIMETHYLPHENOXY)-, HYDROCHLORIDE (1:1)', '2-PROPANAMINE, 1-(2,6-DIMETHYLPHENOXY)-, HYDROCHLORIDE, (+/-)-', 'Mexiletine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Mexiletine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Mexiletine', 'Mexiletine (hydrochloride)', '5370-01-4']"	179.131014	1.45761	positive	mcebio	pluskal_mce_1D2_A17_id
IRYJRGCIQBGHIV-UHFFFAOYSA-N	IRYJRGCIQBGHIV	CN1C(=O)OC(C)(C)C1=O	CN1C(=O)OC(C)(C)C1=O	trimethadione	['trimethadione', '127-48-0', 'Tridione', 'Troxidone', 'Trimethadion', 'Trimetadione', 'Absentol', 'Epidione', 'Minoaleviatin', 'Trimetin', 'Convenixa', 'Convexina', 'Petimalin', 'Tioxanona', 'Tridilona', 'Trimethin', 'Absetil', 'Petidion', 'Petidon', 'Petilep', 'Tridion', 'Trimedal', 'Edion', 'Epixal', 'Ptimal', 'Tridone', '3,5,5-Trimethyloxazolidine-2,4-dione', 'Trimethadionum', 'Trimethdione', 'Trimethinum', 'Trioksal', '2,4-OXAZOLIDINEDIONE, 3,5,5-TRIMETHYL-', '3,5,5-Trimethyl-1,3-oxazolidine-2,4-dione', 'Minoaleuiatin', 'Trimetadiona', 'Tredione', 'Tricione', 'Trilidona', 'Trimedone', 'Triozanona', 'Tromedone', 'Epidone', 'Etydion', 'Pitmal', '3,5,5-Trimethyl-2,4-oxazolidinedione', 'A 2297', 'Mino-Aleviatin', '3,5,5,-Trimethyloxazolidine-2,4-dione', '3,3,5-Trimethyl-2,4-diketooxazolidine', 'Trimetadiona [INN-Spanish]', 'Trimethadionum [INN-Latin]', 'NSC 15799', 'Tridione Dulcet', '3,5,5-Trojmetylooksazolidyno-2,4-dion', 'UNII-R7GV3H6FQ4', 'EINECS 204-845-8', 'R7GV3H6FQ4', 'NSC-15799', 'NSC-169503', 'BRN 0121627', 'DTXSID9021396', 'trimethyl-1,3-oxazolidine-2,4-dione', 'J2.519D', 'CHEBI:9727', 'DTXCID801396', '3,5,5-TRIMETHYL-OXAZOLIDINE-2,4-DIONE', 'NSC15799', 'Trimethadione [USP:INN:BAN:JAN]', 'NCGC00016383-01', 'CAS-127-48-0', 'Trimetadione [DCIT]', 'Trimetadiona (INN-Spanish)', 'Trimethadionum (INN-Latin)', '2, 3,5,5-trimethyl-', 'TRIMETHADIONE (MART.)', 'TRIMETHADIONE [MART.]', 'TRIMETHADIONE (USP-RS)', 'TRIMETHADIONE [USP-RS]', 'Trimethadione (USP:INN:BAN:JAN)', 'TRIMETHADIONE (EP MONOGRAPH)', 'TRIMETHADIONE [EP MONOGRAPH]', '3,5-Trimethyl-2,4-oxazolidinedione', '3,5-Trimethyl-2,4-diketooxazolidine', 'WLN: T5OVNV EHJ C1 E1 E1', 'Tridione (TN)', '3,5,5-Trojmetylooksazolidyno-2,4-dion [Polish]', 'Mino aleviatin', 'Prestwick_815', 'MFCD00047084', 'Prestwick0_000515', 'Prestwick1_000515', 'Prestwick2_000515', 'Prestwick3_000515', 'TRIMETHADIONE [MI]', 'CHEMBL695', 'TRIMETHADIONE [INN]', 'TRIMETHADIONE [JAN]', 'Trimethadione (JP17/INN)', 'SCHEMBL28882', 'BSPBio_000469', 'TRIMETHADIONE [VANDF]', 'MLS001076685', 'SPBio_002390', 'TRIMETHADIONE [WHO-DD]', 'TRIMETHADIONE [WHO-IP]', 'BPBio1_000517', 'GTPL7316', 'IRYJRGCIQBGHIV-UHFFFAOYSA-', 'N03AC02', 'IRYJRGCIQBGHIV-UHFFFAOYSA-N', 'HMS1569H11', 'HMS2093D10', 'HMS2096H11', 'HMS2235E12', 'HMS3713H11', 'HMS3886I12', 'Pharmakon1600-01505466', 'TRIMETHADIONE [ORANGE BOOK]', 'HY-A0092', 'Tox21_110408', 'Tox21_200231', 'BDBM50227239', 'NSC169503', 'NSC759152', 's5567', 'Trimethadione 1.0 mg/ml in Methanol', 'TRIMETHADIONUM [WHO-IP LATIN]', 'AKOS006229172', 'CCG-213460', 'DB00347', 'NSC-759152', 'NCGC00016383-02', 'NCGC00016383-03', 'NCGC00016383-05', 'NCGC00257785-01', 'BS-15128', 'SMR000499583', 'SBI-0206923.P001', 'FT-0694585', 'NS00024046', 'D00392', 'D84162', 'EN300-123536', '3,5,5-Trimethyl-1,3-oxazolidine-2,4-dione #', 'Q827916', 'SR-01000763540', 'J-005496', 'SR-01000763540-2', 'BRD-K16606819-001-07-7', 'Z1201618106', '3,5,5,-Trimethyloxazolidine-2,4-dione, analytical standard', 'Trimethadione, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3', 'Trimethadione, United States Pharmacopeia (USP) Reference Standard', 'Trioxanona', '3,5,5-Trimethyl oxazolidine-2,4-dione', 'trimethadione', 'Trimethadione', '127-48-0']	143.058243	0.3735999999999999	missing	mcebio	pluskal_mce_1D2_A17_id
WCXDHFDTOYPNIE-UHFFFAOYSA-N	WCXDHFDTOYPNIE	CC(=NC#N)N(C)Cc1cnc(Cl)cc1	CC(=NC#N)N(C)Cc1cnc(Cl)cc1	Acetamiprid	"['Acetamiprid', '135410-20-7', '160430-64-8', 'Mospilan', 'Intruder', 'Assail', 'Piorun', 'Stonkat', 'Prize', 'Acetamiprid [ISO]', ""(E)-N-((6-Chloropyridin-3-yl)methyl)-N'-cyano-N-methylacetimidamide"", '(E)-acetamiprid', ""N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide"", 'NI 25', 'Acetamiprid D3', 'NI-25', '(Z)-acetamiprid', 'CHEBI:39164', ""Ethanimidamide, N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methyl-, (1E)-"", 'TD-2472', 'TD-2480', ""Ethanimidamide, N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methyl-, (E)-"", 'DTXSID0034300', 'CHEBI:39163', ""(E)-N-(6-Chloro-3-pyridyl)methyl-N'-cyano-N-methylacetamidine"", ""N-((6-Chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide"", ""N-((6-Chloropyridin-3-yl)methyl)-N'-cyano-N-methylacetimidamide"", '5HL5N372P0', 'MFCD06201842', ""(1E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide"", ""Ethanimidamide, N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methyl-,(1E)-"", '(E)-N(sup 1)-((6-chloro-3-pyridyl)methyl)-N(sup 2)-cyano-N(sup 1)-methylacetamidine', ""N-[(6-chloro-3-pyridyl)methyl]-N'-cyano-N-methyl-acetamidine"", ""(1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide"", ""Ethanimidamide, N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methyl-, (1E)-"", 'Gazelle SG', ""(1E)-N-[(6-CHLORO-3-PYRIDINYL)METHYL]-N'-CYANO-N-METHYLETHANIMIDAMIDE"", 'Mospilan 20SP', 'NFK 17', 'HSDB 7274', 'ADA 06200', 'TD 2472', 'TD 2480', 'Acetamipride', 'UNII-5HL5N372P0', 'CCRIS 9238', ""N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide"", 'TD 2472-01', '(E/Z)-Acetamiprid', 'PROFIL', 'TRI-STAR', 'Acetamiprid 10 microg/mL in Ethyl acetate', 'BY 102960', 'ACETAMIPRID [MI]', 'ACETAMIPRID [HSDB]', 'SCHEMBL26296', 'CHEMBL265941', 'NFK-17', 'CHEMBL3185634', 'DTXCID7032422', 'SCHEMBL13448458', 'CHEBI:39165', 'N-(6-Chloro-3-pyridylmethyl)-N-cyano-N-methylacetamidine', 'WCXDHFDTOYPNIE-RIYZIHGNSA-N', 'WCXDHFDTOYPNIE-UHFFFAOYSA-N', 'DTXSID901015148', '66 - Neonicotinoids in groundwater', 'Tox21_301046', 'ADA-06200', 'BDBM50486223', ""Ethanimidamide, N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methyl-"", 'AKOS015891945', 'AKOS015964740', 'AKOS030228384', 'NCGC00163881-01', 'NCGC00163881-02', 'NCGC00163881-03', 'NCGC00254948-01', 'AS-12113', 'SY317431', 'CAS-135410-20-7', 'CS-0166829', 'FT-0621729', 'FT-0654861', 'NS00000453', 'NS00117944', 'TD-2472-01', 'Acetamiprid, PESTANAL(R), analytical standard', 'C18507', 'EN300-6730808', 'EN300-6732053', 'A810143', 'Q421598', 'J-006693', 'Q27119764', ""(E)-N-(6-Chloro-3-pyridylmethyl)-N'-cyano-N-methylacetamidine"", '(e)-n1-[(6-chloro-3-pyridyl)methyl]-n2-cyano-n1-methylacetamidine', ""(1Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide"", ""(E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide"", ""(Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide"", '(E)-N^1^-[(6-Chloropyridin-3-yl)methyl]-N^2^-cyano-N^1^-methylacetamidine', 'N-[(6-Chloro-3-pyridyl)methyl]-N inverted exclamation mark -cyano-N-methylacetimidamide', 'Acetamiprid-[d3]', 'DB-042287', 'Acetamiprid', 'Acetamiprid', '135410-20-7']"	222.067224	2.01157	positive	mcebio	pluskal_mce_1D2_A17_id
QHMTXANCGGJZRX-WUXMJOGZSA-N	QHMTXANCGGJZRX	CC1=NNC(=O)N(N=Cc2cnccc2)C1	CC1=NNC(=O)N(/N=C/c2cnccc2)C1	Pymetrozine	['Pymetrozine', '123312-89-0', 'Pymetrozin', '1,2,4-Triazin-3(2H)-one, 4,5-dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]-', 'DTXSID2032637', 'Fulfill', 'CHEBI:39311', 'Plenum', 'F0G3V7874J', '6-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one', 'CGA 215944', '6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one', '(E)-4,5-dihydro-6-methyl-4-((3-pyridinylmethylene)amino)-1,2,4-triazin-3(2H)-one', '1,2,4-Triazin-3(2H)-one, 4,5-dihydro-6-methyl-4-((E)-(3-pyridinylmethylene)amino)-', 'HSDB 7054', 'Pymetrozine  [ISO:BSI]', 'UNII-F0G3V7874J', 'EINECS Annex I Index 613-202-00-4', 'PYMETROZINE [MI]', 'PYMETROZINE [ISO]', 'PYMETROZINE [HSDB]', 'SCHEMBL26437', 'SCHEMBL26438', 'CHEMBL1906026', 'DTXCID0012637', 'AMY3563', 'QHMTXANCGGJZRX-WUXMJOGZSA-N', 'HY-B0821', 'Tox21_300879', 'AKOS015913530', 'AC-9080', 'CS-5903', 'KS-5371', '1,2,4-Triazin-3(2H)-one, 4,5-dihydro-6-methyl-4-((3-pyridinylmethylene)amino)-, (E)-', 'NCGC00164310-01', 'NCGC00168332-01', 'NCGC00168332-02', 'NCGC00254783-01', 'CAS-123312-89-0', 'Pymetrozin, PESTANAL(R), analytical standard', 'C18590', 'A805042', 'J-004909', '(e)-4,5-dihydro-6-methyl-4-(3-pyridylmethyleneamino)-1,2,4-triazin-3(2h)-one', '4,5-DIHYDRO-6-METHYL-4-((E)-(3-PYRIDINYLMETHYLENE)AMINO)-1,2,4-TRIAZIN-3(2H)-ONE', '6-methyl-4-[(E)-3-pyridinylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one', 'Pymetrozine 10 microg/mL in Methanol', 'Pymetrozine', 'Pymetrozine', '123312-89-0']	217.09636	0.76189	positive	mcebio	pluskal_mce_1D2_A18_id
JBKPUQTUERUYQE-UHFFFAOYSA-O	JBKPUQTUERUYQE	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=NO	pralidoxime	['pralidoxime', 'Duodote', 'Atnaa', 'N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine', 'Spectrum_001144', 'Prestwick0_000943', 'Prestwick1_000943', 'Spectrum2_000921', 'Spectrum3_001498', 'Spectrum4_000323', 'CHEMBL1420', 'KBioGR_000665', 'KBioSS_001624', 'DivK1c_000770', 'SPBio_000822', 'SPBio_003065', 'N-methyl-pyridinium-2-aldoxime', 'GTPL4652', 'KBio1_000770', 'KBio2_001624', 'KBio2_004192', 'KBio2_006760', 'KBio3_002615', 'NINDS_000770', '[(1-methyl-1,2-dihydropyridin-2-ylidene)methyl](oxo)azanium', 'CHEBI:8354', '51-15-0', 'Pralidoxime (chloride)', 'PRALIDOXIME CHLORIDE', '2-PAM chloride', 'Protopam', 'Protopam chloride', 'ComboPen', 'Pralidoxine chloride', 'Pyridine-2-aldoxime methochloride', 'Pralidoxime chloride [USAN]', 'Pyridinium aldoxime methochloride', '2-Pyridine aldoxime methyl chloride', 'N-Methylpyridine-2-aldoxime chloride', 'N-Methylpyridinium chloride 2-aldoxime', 'N-Methylpyridinium-2-aldoxime chloride', '1-Methyl-2-pyridinium aldoxime chloride', '1-Methyl-2-aldoximinopyridinium chloride', '2-Formyl-1-methylpyridinium chloride oxime', '2-Formyl-N-methylpyridinium oxime chloride', '2-PAM', '2-Hydroxyiminomethyl-1-methylpyridinium chloride', '2-Pyridinealdoxime methochloride', 'Pralidoxime chloride [MI]', 'NSC 164614', 'NSC-164614', 'Pralidoxime chloride [VANDF]', 'Pralidoxime chloride [MART.]', 'MLS000028727', 'CHEBI:8355', 'Pyridinium, 2-((hydroxyimino)methyl)-1-methyl-, chloride', 'Pralidoxime chloride [USP-RS]', 'Pralidoxime chloride [WHO-DD]', 'DTXSID1023495', '38X7XS076H', 'Atnaa component pralidoxime chloride', 'Pralidoxime chloride [GREEN BOOK]', 'Pralidoxime chloride [ORANGE BOOK]', 'Duodote component pralidoxime chloride', 'Pralidoxime chloride component of atnaa', 'Pralidoxime chloride component of duodote', 'SMR000059189', '2-Formyl-L-methylpyridinium chloride oxime', '14018-50-9', 'Pralidoxime chloride (USP)', 'Pralidoxime chloride [USP]', 'DTXCID803495', '2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride', 'Pyridinium, 2-((hydroxyimino)methyl)-1-methyl-, chloride (E)-', '(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;chloride', '2-PAM (chloride)', '2-Pyridine-aldoxime chloride', 'NSC164614', '6735-59-7', 'EINECS 200-080-9', 'N-Metylpyridinium-2-aldoxime chloride', '2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium chloride', '2-[(hydroxyimino)methyl]-1-methylpyridin-1-ium chloride', '1-Methyl-2-formylpyridinium chloride oxime', '2-Pyridinealdoximemethochloride', 'UNII-38X7XS076H', 'Pralidoximchlorid', 'Pralidoxime chloride [USAN:USP]', 'Protopam (TN)', '2-(Hydroxyiminomethyl)-1-methylpyridinium chloride', 'Pralidoxime (INN)', 'Pam 2Cl', 'Pyridinium, 2-formyl-1-methyl-, oxime (8CI)', 'Opera_ID_228', 'CAS-51-15-0', 'NCGC00016226-01', 'Pyridinium, chloride, oxime', 'Pyridinium, 2-formyl-1-methyl-, chloride, oxime', 'SCHEMBL61419', 'MLS001076535', 'MLS002222315', 'MLS003876809', 'SCHEMBL1650343', 'HMS1570N08', 'HMS2097N08', 'HMS3259I04', 'HMS3714N08', 'Pharmakon1600-01505449', 'WLN: T6KJ A1 B1UNQ &G', '2-[(1E)-(hydroxyimino)methyl]-1-methylpyridin-1-ium chloride', 'HY-B1200', 'Tox21_110316', 'MFCD00011981', 'NSC759147', 's4575', 'Pralidoxime chloride [USAN:WHO-DD]', 'AKOS001094374', 'Tox21_110316_1', 'CCG-220943', 'CS-4828', 'NSC-759147', 'NCGC00178286-05', 'AS-13850', 'BP164283', 'PRALIDOXIME CHLORIDE [USP MONOGRAPH]', 'CS-0369417', 'D00469', 'EN300-260536', 'A828463', 'Q-201609', 'Z57931208', '(E)-2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium chloride', 'Pyridinium, 2-[(hydroxyimino)methyl]-1-methyl-, chloride (1:1)', '(1-methyl-2-pyridylidene)methyl-oxo-ammonium chloride;Pralidoxime chloride', 'Pralidoxime chloride, United States Pharmacopeia (USP) Reference Standard', 'pralidoxime', 'Pralidoxime (chloride)', '51-15-0']	137.070939	0.2644899999999998	positive	mcebio	pluskal_mce_1D2_A18_id
FYJLDICZGDFWKP-UHFFFAOYSA-N	FYJLDICZGDFWKP	CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)OCC)o1	CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)OCC)o1	Olumacostat glasaretil	['Olumacostat glasaretil', '1261491-89-7', 'DRM01B', 'Olumacostat-Glasaretil', '4W6JDK2PLY', 'DRM-01B', 'Olumacostat glasaretil [INN]', 'Olumacostat glasaretil [USAN]', '[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 5-tetradecoxyfuran-2-carboxylate', 'Olumacostat glasaretil?', 'DRMO1B', 'UNII-4W6JDK2PLY', 'CHEMBL3989947', 'SCHEMBL14856848', 'DTXSID301128270', 'AMY39954', 'BCP25136', 'EX-A1319', 'Olumacostat glasaretil [USAN:INN]', 'AKOS032954052', 'CS-6417', 'DB12642', 'OLUMACOSTAT GLASARETIL [WHO-DD]', 'DRM01B; DRM-01B; DRM 01B', 'AC-31463', 'HY-17641', 'MS-28954', 'NS00073424', 'Q27260586', '2-((2-Ethoxy-2-oxoethyl)(methyl)amino)-2-oxoethyl-5-(tetradecyloxy)furan-2-carboxylate', '2-[(2-Ethoxy-2-oxoethyl)methylamino]-2-oxoethyl 5-(tetradecyloxy)-2-furancarboxylate', '2-[(2-Ethoxy-2-oxoethyl)methylamino]-2-oxoethyl 5-(tetradecyloxy)furan-2-carboxylate', '2-FURANCARBOXYLIC ACID, 5-(TETRADECYLOXY)-, 2-((2-ETHOXY-2-OXOETHYL)METHYLAMINO)-2-OXOETHYL ESTER', 'Olumacostat glasaretil', 'Olumacostat glasaretil', '1261491-89-7']	481.303953	5.020680000000005	missing	mcebio	pluskal_mce_1D2_A18_id
YDPRNGAPPNPYQQ-UHFFFAOYSA-N	YDPRNGAPPNPYQQ	Cc1c(S(=O)(=O)Nc2nc(CC(=O)N3CCN(C)CC3)cs2)cccc1Cl	Cc1c(S(=O)(=O)Nc2nc(CC(=O)N3CCN(C)CC3)cs2)cccc1Cl	376640-41-4	['376640-41-4', 'BVT 2733', 'BVT-2733', '3-chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide', 'BVT2733', 'CHEMBL463978', '2EGD70329U', 'Piperazine, 1-((2-(((3-chloro-2-methylphenyl)sulfonyl)amino)-4-thiazolyl)acetyl)-4-methyl-', 'Benzenesulfonamide, 3-chloro-2-methyl-N-(4-(2-(4-methyl-1-piperazinyl)-2-oxoethyl)-2-thiazolyl)-', 'CHEMBL553071', 'C17H21ClN4O3S2', 'UNII-2EGD70329U', '3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide', 'SCHEMBL368251', 'DTXSID00191083', 'BCP15782', 'BQA64041', 'BVT.2733', 'EX-A2997', 'BDBM50117900', 'MFCD13152134', 'AKOS026750331', 'BVT 2733(BVT.2733)', 'NCGC00386635-01', 'AC-35247', 'AS-56001', 'BB179811', 'HY-18054', 'BVT.2733, >=98% (HPLC)', 'S0209', 'F11468', 'A903160', 'Q27254628', '3-chloro-2-methyl-N-[4-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide', '3-Chloro-2-methyl-N-{4-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-thiazol-2-yl}-benzenesulfonamide; hydrochloride (BVT.2733)', '3-chloro-2-methyl-N-{4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl}benzene-1-sulfonamide', '376640-41-4', 'BVT 2733', '376640-41-4']	428.07436	1.6241800000000002	both	mcebio	pluskal_mce_1D2_A18_id
MLSQGNCUYAMAHD-ITNVBOSISA-N	MLSQGNCUYAMAHD	CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)c2nc3ccccc3nc2OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C(F)F)N(C2)C1=O	CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O	Glecaprevir	['Glecaprevir', 'ABT-493', 'Glecaprevir [USAN]', '1365970-03-1', 'A-1282576.0', 'K6BUU8J72P', 'A-1282576', 'A-12825760', '1365970-03-1 (free)', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-{(1R,2R)-2(difluoromethyl)-1-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]cyclopropyl}-20,20-difluoro5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10carboxamide', 'UNII-K6BUU8J72P', 'Maviret', 'ABT 493', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide', 'O31', 'GLECAPREVIR [MI]', 'GLECAPREVIR [INN]', 'Glecaprevir (USAN/INN)', 'ABT-493(Glecaprevir)?', 'GLECAPREVIR [WHO-DD]', 'SCHEMBL883097', 'ABT493', 'CHEMBL3545363', 'SCHEMBL25295370', 'GTPL11267', 'GLECAPREVIR [ORANGE BOOK]', 'DTXSID901027945', '(1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide', 'AMY38157', 'EX-A1940', 'MAVYRET COMPONENT GLECAPREVIR', 'BDBM50573891', 's5720', 'CS-8098', 'DB13879', 'AC-33419', 'HY-17634', 'NS00133774', 'D10814', '3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-((1R,2R)-2-(difluoromethyl)-1-((1-methylcyclopropane-1-sulfonyl)carbamoyl)cyclopropyl)-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta(18,19)(1,10,17,3,6)trioxadiazacyclononadecino(11,12-b)quinoxaline-10-carboxamide', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-{(1R,2R)-2- (difluoromethyl)-1-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]cyclopropyl}-20,20-difluoro- 5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12- methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10- carboxamide hydrate', 'Cyclopropanecarboxamide, N-((((1R,2R)-2-((4,4-difluoro-4-(3-hydroxy-2-quinoxalinyl)-2-buten-1-yl)oxy)cyclopentyl)oxy)carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-2-(difluoromethyl)-N-((1-methylcyclopropyl)sulfonyl)-, cyclic (1->2)-ether, (1R,2R)-', 'ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,', 'ABT-493(Glecaprevir)', '(1R,14E,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide', 'J3.646.120I', 'Glecaprevir', 'Glecaprevir', '1365970-03-1']	838.298311	2.911260000000002	both	mcebio	pluskal_mce_1D2_A18_id
SVSYJTYGPLVUOZ-UHFFFAOYSA-N	SVSYJTYGPLVUOZ	N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O	N#Cc1c(-c2ccccc2)cc(-c2c(O)ccc(Br)c2)[nH]c1=O	TCS PIM-1 1	['TCS PIM-1 1', '491871-58-0', '6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile', '6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile', 'CHEMBL391586', 'CHEBI:86453', '3-Cyano-4-phenyl-6-(3-bromo-6-hydroxy)phenyl-2(1H)-pyridone', 'C18H11BrN2O2', '2obj', 'MFCD00276275', 'PIM1i', 'pyridone-based compound, 1', 'TCS PIM-11', 'TCS-PIM-1-1', 'SCHEMBL15129618', 'BDBM26673', 'EX-A308', 'HMS3229J17', 'HMS3742G19', 'BCP15861', '6-(5-bromo-2-hydroxy-phenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile', 'AKOS024457365', 'CCG-101294', 'CS-2043', 'DB08705', 'AC-35434', 'AS-16824', 'HY-18086', 'FT-0700318', 'NS00068447', 'S1050', 'A871835', 'Q27097891', 'SC 204330;SC-204330;SC204330', '3-cyano-4-phenyl-6-(3-bromo-6-hydroxyphenyl)-2-pyridone', '6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydro-pyridine-3-carbonitrile', 'VRV', 'DA-42325', 'SC 204330', 'TCS PIM-1 1', 'TCS PIM-1 1', '491871-58-0']	366.00039	3.6714100000000016	both	mcebio	pluskal_mce_1D2_A18_id
UVSVTDVJQAJIFG-VURMDHGXSA-N	UVSVTDVJQAJIFG	CC(O)=C(C#N)C(=O)Nc1c(Br)ccc(Br)c1	C/C(O)=C(\C#N)C(=O)Nc1c(Br)ccc(Br)c1	lfm-a13	['lfm-a13', '244240-24-2', '(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide', 'CHEMBL228043', '62004-35-7', 'SMR001230714', 'alpha-Cyano-beta-hydroxy-beta-methyl-N-(2,5-dibromophenyl)propenamide', 'SR-01000075965', 'BiomolKI_000050', 'BiomolKI2_000056', 'Lopac0_000650', 'SCHEMBL51142', 'BMK1-F2', 'BSPBio_001239', 'MLS002153290', 'MLS006010694', 'GTPL9262', 'LFM-A13(Z)', 'CHEBI:95065', 'a-Cyano-b-hydroxy-b-methyl-N-(2,5-dibromophenyl)propenamide', 'DTXSID101017390', 'HMS1362M21', 'HMS1792M21', 'HMS1990M21', 'HMS2235P16', 'HMS3403M21', 'HMS3414K07', 'HMS3678K07', 'BCP12817', 'BDBM50552060', 's7734', 'AKOS024456516', 'CCG-100654', 'CS-3890', 'LP00650', 'SDCCGSBI-0050630.P002', 'IDI1_002205', 'NCGC00025100-02', 'NCGC00025100-03', 'NCGC00025100-04', 'NCGC00025100-05', 'NCGC00025100-06', 'NCGC00025100-07', 'NCGC00025100-08', 'NCGC00481569-01', 'HY-18009', 'LFM-A13, >=98% (HPLC), powder', 'TS-09280', 'HY-110002', 'CS-0032815', 'EU-0100650', 'D91265', 'K00067', 'L 8789', 'A877921', 'SR-01000075965-1', 'SR-01000075965-3', 'Q27080265', '2-cyano-n-(2,5-dibromophenyl)-3-hydroxy-2-buteneamide', '(Z)-2-yano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide', '(2Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide', '2-Butenamide,2-cyano-N-(2,5-dibromophenyl)-3-hydroxy-, (2Z)-', 'alpha-cyano-beta-hydroxy-beta-methyl-N-(2, 5-dibromophenyl)propenamide', 'LFMA13;LFM A13;(Z)-2-Cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide', 'lfm-a13', 'LFM-A13', '244240-24-2']	357.895252	3.125070000000001	negative	mcebio	pluskal_mce_1D2_A18_id
MUJMYVFVAWFUJL-SNAWJCMRSA-O	MUJMYVFVAWFUJL	Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)CC=CC(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1	Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1	Tarloxotinib	['Tarloxotinib', 'Tarloxotinib cation', 'Tarloxotinib ion', 'H8768UL06V', '1636938-13-0', 'UNII-H8768UL06V', '[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium', 'TH-4000', 'TARLOXOTINIB [WHO-DD]', 'GTPL9409', 'CHEMBL4297661', 'SCHEMBL19733352', 'PR610', 'DB14944', 'Q27279755', '1636180-98-7', 'Tarloxotinib (bromide)', 'Tarloxotinib bromide', 'Tarloxotinib bromide [INN]', '(E)-4-((4-((3-Bromo-4-chlorophenyl)amino)pyrido[3,4-d]pyrimidin-6-yl)amino)-N,N-dimethyl-N-((1-methyl-4-nitro-1H-imidazol-5-yl)methyl)-4-oxobut-2-en-1-aminium bromide', '3Y31FJ8K50', '1636180-98-7 (bromide)', '(2E)-4-((4-(3-Bromo-4-chloroanilino)pyrido(3,4-d)pyrimidin-6-yl)amino)-N,N-dimethyl-N-((1-methyl-4-nitro-1H-imidazol-5-yl)methyl)-4-oxobut-2-en-1-aminium bromide', '1H-Imidazole-5-methanaminium, N-((2E)-4-((4-((3-bromo-4-chlorophenyl)amino)pyrido(3,4-d)pyrimidin-6-yl)amino)-4-oxo-2-buten-1-yl)-N,N,1-trimethyl-4-nitro-, bromide (1:1)', 'UNII-3Y31FJ8K50', 'CHEMBL4297662', 'SCHEMBL11902818', 'SCHEMBL17873943', 'EX-A4349', 'TARLOXOTINIB BROMIDE [WHO-DD]', 'TH-4000;PR-610', 'BT166496', 'HY-17632', 'MS-31096', 'CS-0016823', 'Q27258198', '[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;bromide', 'Tarloxotinib', 'Tarloxotinib (bromide)', '1636180-98-7']	600.086852	2.591730000000001	positive	mcebio	pluskal_mce_1D2_A18_id
MKXKFYHWDHIYRV-UHFFFAOYSA-N	MKXKFYHWDHIYRV	CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1	CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1	flutamide	"['flutamide', '13311-84-7', 'Niftolide', 'Eulexin', 'Niftholide', 'Sch 13521', 'niftolid', 'NFBA', '2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide', 'Drogenil', 'Cebatrol, veterinary', 'Flutamidum', 'Flutamida', 'Flutamin', ""4'-Nitro-3'-trifluoromethylisobutyranilide"", 'Sch-13521', ""Ham's F-12 medium"", 'N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL)ISOBUTYRAMIDE', 'Flutamidum [INN-Latin]', '2-Methyl-N-(4-nitro-3-[trifluoromethyl]phenyl)propanamide', 'Flutamida [INN-Spanish]', 'SCH13521', 'CCRIS 7246', 'NSC 215876', 'Propanamide, 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-', ""alpha,alpha,alpha-Trifluoro-2-methyl-4'-nitro-m-propionotoluidide"", 'EINECS 236-341-9', 'MFCD00072009', 'NSC-215876', 'BRN 2157663', 'CHEBI:5132', 'Propanamide, 2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)-', 'DTXSID7032004', 'UNII-76W6J0943E', 'CHEMBL806', '76W6J0943E', '4-Nitro-3-(trifluoromethyl)isobutyranilide', 'DTXCID9011121', 'Flutamide [USAN:USP:INN:BAN]', 'NCGC00015452-09', 'Eulexine', 'Chimax', ""4'-Nitro-3'-trifluoromethylisobutyramilide"", 'Flutamidum (INN-Latin)', 'CAS-13311-84-7', ""m-Propionotoluidide, 2-methyl-4'-nitro-alpha,alpha,alpha-triflouro-"", ""m-Propionotoluidide, alpha,alpha,alpha-trifluoro-2-methyl-4'-nitro-"", 'Flutamida (INN-Spanish)', 'FLUTAMIDE (MART.)', 'FLUTAMIDE [MART.]', 'FLUTAMIDE (USP-RS)', 'FLUTAMIDE [USP-RS]', 'Flutamide USP25', 'FLUTAMIDE (EP IMPURITY)', 'FLUTAMIDE [EP IMPURITY]', 'FLUTAMIDE (EP MONOGRAPH)', 'FLUTAMIDE [EP MONOGRAPH]', 'FLUTAMIDE (USP MONOGRAPH)', 'FLUTAMIDE [USP MONOGRAPH]', 'Flutamide (USAN:USP:INN:BAN)', 'Prostandril', 'Odyne', "".alpha.,.alpha.,.alpha.-Trifluoro-2-methyl-4'-nitro-m-propionotoluidide"", 'SMR000058187', 'Eulexin (TN)', 'm-Propionotoluidide,.alpha.,.alpha.-trifluoro-', 'SR-01000075888', 'N-[4-Nitro-3-(trifluoromethyl)phenyl]isobutyramide', '2-Methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide', 'Flutamid', "".alpha.,.alpha.-Trifluoro-2-methyl-4'-nitro-m-propionotoluidide"", ""m-Propionotoluidide,.alpha.,.alpha.-trifluoro-2-methyl-4'-nitro-"", ""4'-Nitro-3'-(trifluoromethyl)isobutyranilide"", 'Flutamide,(S)', 'Prestwick_228', 'Flutamide (Eulexin)', 'NK-601', 'Spectrum_001210', '2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propionamide', 'CPD000058187', 'FLUTAMIDE [INN]', 'FLUTAMIDE [JAN]', 'FLUTAMIDE [MI]', 'FLUTAMIDE [USAN]', 'Prestwick0_000180', 'Prestwick1_000180', 'Prestwick2_000180', 'Prestwick3_000180', 'Spectrum2_001201', 'Spectrum3_001421', 'Spectrum4_000829', 'Spectrum5_001450', 'Lopac-F-9397', 'F0663', 'Flutamide (pubertal study)', 'F 9397', 'FLUTAMIDE [WHO-DD]', 'SCHEMBL3934', 'Lopac0_000557', 'BSPBio_000079', 'BSPBio_003122', 'KBioGR_001377', 'KBioSS_001690', 'MLS000069634', 'MLS001065596', 'MLS002548892', 'DivK1c_000459', 'SPECTRUM1500995', 'SPBio_000982', 'SPBio_002000', 'Flutamide (JP17/USP/INN)', 'BPBio1_000087', 'GTPL6943', 'FLUTAMIDE [ORANGE BOOK]', 'CHEMBL4759307', 'SCHEMBL12932289', 'HMS501G21', 'KBio1_000459', 'KBio2_001690', 'KBio2_004258', 'KBio2_006826', 'KBio3_002342', 'L02BB01', 'NINDS_000459', 'HMS1568D21', 'HMS1921O16', 'HMS2090I18', 'HMS2092O14', 'HMS2095D21', 'HMS2230P19', 'HMS3259I03', 'HMS3261P15', 'HMS3373C12', 'HMS3655G22', 'HMS3712D21', 'Pharmakon1600-01500995', 'AMY32524', 'BCP23006', 'HY-B0022', 'Tox21_110154', 'Tox21_202169', 'Tox21_300536', 'Tox21_500557', 'BDBM50131270', 'CCG-39105', 'NSC147834', 'NSC215876', 'NSC757817', 's1908', 'AKOS001025465', 'AKOS015994751', 'AKOS025243203', ""m-Propionotoluidide, .alpha.,.alpha.,.alpha.-trifluoro-2-methyl-4'-nitro-"", 'Tox21_110154_1', 'AB02835', 'DB00499', 'KS-5091', 'LP00557', 'NC00451', 'NSC-147834', 'NSC-757817', 'SDCCGSBI-0050540.P004', 'IDI1_000459', 'NCGC00015452-01', 'NCGC00015452-02', 'NCGC00015452-03', 'NCGC00015452-04', 'NCGC00015452-05', 'NCGC00015452-06', 'NCGC00015452-07', 'NCGC00015452-08', 'NCGC00015452-10', 'NCGC00015452-11', 'NCGC00015452-12', 'NCGC00015452-13', 'NCGC00015452-14', 'NCGC00015452-15', 'NCGC00015452-16', 'NCGC00015452-19', 'NCGC00015452-20', 'NCGC00015452-32', 'NCGC00091460-01', 'NCGC00091460-02', 'NCGC00091460-03', 'NCGC00091460-04', 'NCGC00091460-05', 'NCGC00091460-06', 'NCGC00091460-07', 'NCGC00091460-08', 'NCGC00091460-09', 'NCGC00254495-01', 'NCGC00259718-01', 'NCGC00261242-01', 'AC-24192', 'BF166239', 'SY036411', 'SBI-0050540.P003', ""3'-Trifluoromethyl-4'-Nitro-Isobutyranilide"", 'AB00052188', 'EU-0100557', 'FT-0626493', 'FT-0668764', 'NS00002675', 'SW196536-4', ""4''-nitro-3''-trifluoromethylisobutyranilide"", 'C07653', 'D00586', 'EN300-119548', 'AB00052188-09', 'AB00052188_10', 'AB00052188_11', 'A806562', 'Q418669', 'Q-201131', 'SR-01000075888-1', 'SR-01000075888-6', 'SR-01000075888-7', 'SR-01000075888-9', 'BRD-K28307902-001-05-0', 'Flutamide, certified reference material, TraceCERT(R)', 'Z56755651', 'Flutamide, European Pharmacopoeia (EP) Reference Standard', '2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide #', 'Flutamide, United States Pharmacopeia (USP) Reference Standard', '2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;Flutamide', ""alpha,alpha,alpha-trifluoro-2-methyl-4''-nitro-m-propionotoluidide"", ""m-Propionotoluidide, 2-methyl-4'-nitro-.alpha.,.alpha.,.alpha.-trifluoro-"", 'Flutamide for system suitability, European Pharmacopoeia (EP) Reference Standard', '37209-54-4', 'DB-042163', ""a,a,a-Trifluoro-2-methyl-4'-nitro- m-propionotoluidide"", 'flutamide', 'Flutamide', '13311-84-7']"	276.072177	2.39217	negative	mcebio	pluskal_mce_1D2_A18_id
VAJGULUVTFDTAS-GOSISDBHSA-N	VAJGULUVTFDTAS	CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)C1(CO)c1ccccc1	CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@@]1(CO)c1ccccc1	GLPG0492	['GLPG0492', '1215085-92-9', 'GLPG-0492', '8O59X1ACZT', 'GLPG 0492', 'UNII-8O59X1ACZT', '(S)-4-(4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile', '4-[(4S)-4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile', 'DT-200', 'SCHEMBL2021011', 'CHEMBL2178100', 'GLXC-25631', 'EX-A4626', '(-)-GLPG-0492', 'AKOS030526325', 'CS-3743', 'DB12461', 'SB18652', 'NCGC00485914-01', 'HY-18102', 'MS-26466', 'NS00073065', 'F85107', 'A921347', 'G 100192', 'Q27270808', '(S)-4-[2,5-dioxo-4-(hydroxymethyl)-3-methyl-4-phenylimidazolidin-1-yl]-2-trifluoromethylbenzonitrile', '(S)-4-[3-methyl-4-hydroxymethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-trifluoromethylbenzonitrile', '4-((4S)-4-(HYDROXYMETHYL)-3-METHYL-2,5-DIOXO-4-PHENYL-1-IMIDAZOLIDINYL)-2-(TRIFLUOROMETHYL)BENZONITRILE', 'BENZONITRILE, 4-((4S)-4-(HYDROXYMETHYL)-3-METHYL-2,5-DIOXO-4-PHENYL-1-IMIDAZOLIDINYL)-2-(TRIFLUOROMETHYL)-', 'GLPG0492', 'GLPG0492', '1215085-92-9']	389.098726	2.3185400000000005	negative	mcebio	pluskal_mce_1D2_A18_id
HDAJDNHIBCDLQF-RUZDIDTESA-N	HDAJDNHIBCDLQF	O=C(Nc1cc2c(cc1)[nH]nc2-c1ccncc1)C1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1	O=C(Nc1cc2c(cc1)[nH]nc2-c1ccncc1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1	SCH772984	['SCH772984', '942183-80-4', 'SCH-772984', '(R)-1-(2-oxo-2-(4-(4-(pyrimidin-2-yl)phenyl)piperazin-1-yl)ethyl)-N-(3-(pyridin-4-yl)-1H-indazol-5-yl)pyrrolidine-3-carboxamide', 'SCH 772984', 'CHEMBL3590107', '(3R)-1-[2-Oxo-2-[4-[4-(2-pyrimidinyl)phenyl]-1-piperazinyl]ethyl]-N-[3-(4-pyridinyl)-1H-indazol-5-yl]-3-pyrrolidinecarboxamide', '(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide', '(3r)-1-(2-Oxo-2-{4-[4-(Pyrimidin-2-Yl)phenyl]piperazin-1-Yl}ethyl)-N-[3-(Pyridin-4-Yl)-2h-Indazol-5-Yl]pyrrolidine-3-Carboxamide', '(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide', '38Z', 'GTPL8056', 'SCHEMBL12151489', 'EX-A296', 'CHEBI:167670', 'BDBM50094464', 'MFCD11878503', 'NSC775636', 's7101', 'AKOS025402018', 'CS-1421', 'NSC-775636', 'NCGC00350780-05', 'NCGC00350780-10', 'NCGC00350780-11', '(R)-1-(2-oxo-2-(4-(4-(pyrimidin-2-yl)phenyl)piperazin-1-yl)ethyl)-N-(3-(pyridin-4-yl)-1H-indazol-5-y', '(R)-1-{2-Oxo-2-[4-(4-pyrimidin-2-yl-phenyl)-piperazin-1-yl]-ethyl}-pyrrolidine-3-carboxylic acid (3-pyridin-4-yl-1H-indazol-5-yl)-amide', 'AC-28198', 'CID 24866313', 'HY-50846', 'F31041', 'A859514', 'Q27088760', 'Z2037279765', '(3R)-1-(2-OXO-2-{4-[4-(PYRIMIDIN-2-YL)PHENYL]PIPERAZIN-1-YL}ETHYL)-N-[3-(PYRIDIN-4-YL)-1H-INDAZOL-5-YL]PYRROLIDINE-3-CARBOXAMIDE', 'F3Z', '(R)-1-(2-oxo-2-(4-(4-(pyrimidin-2-yl)phenyl)piperazin-1-yl)ethyl)-N-(3-(pyridin-4-yl)-1H-indazol-5-', 'SCH772984', 'SCH772984', '942183-80-4']	587.275721	1.7414200000000013	both	mcebio	pluskal_mce_1D2_A19_id
HFNKQEVNSGCOJV-HNNXBMFYSA-N	HFNKQEVNSGCOJV	N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	S-Ruxolitinib	['S-Ruxolitinib', '941685-37-6', 'S-Ruxolitinib (INCB018424)', 'Ruxolitinib (S enantiomer)', 'Ruxolitinib S enantiomer', '(3s)-3-cyclopentyl-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]propanenitrile', 'CHEMBL1287854', '(R)-ruxolitinib', '(3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(3S)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile (ent-Ruxolitinib)', '(S)-Ruxolitinib', '(S)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile', '1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (betaS)-', 'INCB 18424', 'ruxolitinib-(S)', 'Ruxolitinib, S-', '(3S)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile', 'WVA83G6MCW', 'SCHEMBL99225', 'DTXSID30678918', 'BCP15524', 'EX-A4005', 'BDBM50557386', 'HY-50856A', 's2902', 'AKOS005145906', 'CCG-265007', 'AC-30902', 'MS-24437', 'SW220207-1', 'F85017', '(betaS)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile', '1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (betaS)', 'INCB18424', 'S-Ruxolitinib; S-INCB18424', 'S-Ruxolitinib', 'Ruxolitinib (S enantiomer)', '941685-37-6']	306.159295	2.65794	positive	mcebio	pluskal_mce_1D2_A19_id
MRWFZSLZNUJVQW-DEOSSOPVSA-N	MRWFZSLZNUJVQW	CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O	CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O	Saroglitazar	['Saroglitazar', '495399-09-2', 'Lipaglyn', '(S)-2-Ethoxy-3-(4-(2-(2-methyl-5-(4-(methylthio)phenyl)-1H-pyrrol-1-yl)ethoxy)phenyl)propanoic acid', 'ZYH1', 'Saroglitazar [INN]', 'E0YMX3S4JD', '495399-09-2 (free)', '(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid', 'UNII-E0YMX3S4JD', 'saroglitazarum', 'SAROGLITAZAR [WHO-DD]', 'C25H29NO4S', 'CHEMBL4297530', 'SCHEMBL16346340', 'DTXSID10197819', 'CHEBI:134708', 'MRWFZSLZNUJVQW-DEOSSOPVSA-N', 'BCP25470', 'EX-A7122', 'VUA39909', 'MFCD28502034', 's9674', 'AKOS027337115', 'CS-6149', 'DB13115', '(2S)-2-ethoxy-3-(4-(2-(2-methyl-5-(4-(methylsulfanyl)phenyl)-1H-pyrrol-1-yl(ethoxy)phenyl)propanoic acid', 'HY-19937', 'MS-27899', 'NS00073432', 'P14958', 'A913988', 'Q15269693', '(2S)-2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid', '(S)-alpha-ethoxy-4-[2-[-methyl-5-[4-(methylthio) phenyl]-1H-pyrrol-1-yl]ethoxy]benzene-propanoic acid', 'BENZENEPROPANOIC ACID, .ALPHA.-ETHOXY-4-(2-(2-METHYL-5-(4-(METHYLTHIO)PHENYL)-1H-PYRROL-1-YL)ETHOXY)-, (.ALPHA.S)-', '1639792-20-3', 'Saroglitazar Magnesium', 'Saroglitazar', 'Saroglitazar Magnesium', '1639792-20-3']	439.181729	4.236760000000003	negative	mcebio	pluskal_mce_1D2_A19_id
FLSMVCMSUNISFK-UHFFFAOYSA-N	FLSMVCMSUNISFK	COc1nccnc1NS(=O)(=O)c1c(Cl)c(Cl)ccc1	COc1nccnc1NS(=O)(=O)c1c(Cl)c(Cl)ccc1	566203-88-1	['566203-88-1', 'AZD2098', '2,3-dichloro-N-(3-methoxypyrazin-2-yl)benzenesulfonamide', 'AZD-2098', 'AZD 2098 - Bio-X', 'AZD 2098', 'CHEMBL4169247', 'GTPL9678', 'SCHEMBL1731222', 'FLSMVCMSUNISFK-UHFFFAOYSA-N', 'BCP28962', 'EX-A3417', 'BDBM50278724', 'HY-U00064', 'MFCD31382158', 's6555', 'AKOS037515565', 'AZD 2098; AZD2098', 'CS-6789', 'compound 47 [PMID: 28947948]', 'BA163812', 'BS-17246', '2,3-Dichloro-N-(3-methoxy-2-pyrazinyl)benzenesulfonamide', '2,3-Dichloro-N-(3-methoxy-2-pyrazinyl)benzenesulphonamide', '2,3-dichloro-N-(3-methoxypyrazin-2-yl)-benzenesulfonamide', 'DB-087391', '566203-88-1', 'AZD2098', '566203-88-1']	332.974168	1.64177	both	mcebio	pluskal_mce_1D2_A19_id
MUOKSQABCJCOPU-UHFFFAOYSA-N	MUOKSQABCJCOPU	O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1	O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1	Silmitasertib	['Silmitasertib', '1009820-21-6', 'CX-4945', '5-((3-Chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylic acid', 'CX 4945', 'CX-4945 (Silmitasertib)', 'CX4945', 'Silmitasertib [INN]', 'Cx-4945 free acid', 'UNII-C6RWP0N0L2', 'CX4945 (Silmitasertib)', 'C6RWP0N0L2', '5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid', '5-[(3-chlorophenyl)amino]-Benzo[c]-2,6-naphthyridine-8-carboxylic acid', '5-[(3-chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid', 'Silmitasertib (CX-4945)', 'CHEMBL1230165', 'DTXSID40143602', '5-((3-Chlorophenyl)amino)benzo-[c][2,6]naphthyridine-8-carboxylic acid', '5-[(3-Chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-Carboxylic Acid', 'MFCD13184796', '5-(3-chlorophenylamino)benzo(c)(2,6)naphthyridine-8-carboxylic acid', 'Benzo[c]-2,6-naphthyridine-8-carboxylic acid, 5-[(3-chlorophenyl)amino]-', '5-((3-CHLOROPHENYL)AMINO)BENZO(C)(2,6)NAPHTHYRIDINE-8-CARBOXYLIC ACID', 'BENZO(C)-2,6-NAPHTHYRIDINE-8-CARBOXYLIC ACID, 5-((3-CHLOROPHENYL)AMINO)-', 'silmitasertibum', 'C19H12ClN3O2', '5-((3-chlorophenyl)amino)-benzo(c)-2,6-naphthyridine-8-carboxylic Acid', '3NG', '5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid', 'Silmitasertib; CX 4945', 'CX-4945 (Silmitaserib)', 'CX 4945 (Silmitasertib)', 'SCHEMBL629082', 'SILMITASERTIB [WHO-DD]', 'GTPL8126', 'DTXCID9066093', 'EX-A070', 'HMS3244M13', 'HMS3244M14', 'HMS3244N13', 'HMS3655F16', 'HMS3746E13', 'BCP02399', 'BDBM50335638', 'NSC761193', 'NSC800885', 's2248', 'AKOS005266722', 'BCP9000560', 'CCG-264955', 'CS-0563', 'DB15408', 'EX-8673', 'NSC-761193', 'NSC-800885', 'SB17201', 'NCGC00263192-01', 'NCGC00263192-02', 'NCGC00263192-09', 'AC-28426', 'AS-16253', 'HY-50855', 'SY069677', 'FT-0723994', 'SW218157-2', 'A25034', 'EN300-6482034', 'J-000296', 'J-516169', 'W-204393', 'CX-4945,CAS:1009820-21-6', 'Q27076934', '5-[(3-chlorophenyl)amino]pyrido[4,3-c]quinoline-8-carboxylic acid', 'CX-4945 - Silmitasertib', '5-[(3-Chlorophenyl)amino]benzo[c]-2,6-naphthyridine-8-carboxylic acid', 'DB-016103', 'Silmitasertib', 'Silmitasertib', '1009820-21-6']	349.061804	3.2054300000000016	both	mcebio	pluskal_mce_1D2_A19_id
MPVGZUGXCQEXTM-UHFFFAOYSA-N	MPVGZUGXCQEXTM	Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1	Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1	Linifanib	"['Linifanib', '796967-16-3', 'ABT-869', 'Linifanib (ABT-869)', '1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-methylphenyl)urea', 'AL-39324', 'ABT 869', 'ABT869', 'Linifanib (GMP)', '1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea', ""N-[4-(3-amino-1H-indazol-4-yl)phenyl]-N'-(2-fluoro-5-methylphenyl)urea"", 'RG-3635', 'RG3635', 'CHEMBL223360', 'CO93X137CW', ""N-(4-(3-Amino-1H-indazol-4-yl)phenyl)-N'-(2-fluoro-5-methylphenyl)urea"", 'A-741439', ""Urea, N-(4-(3-amino-1H-indazol-4-yl)phenyl)-N'-(2-fluoro-5-methylphenyl)-"", 'Linifanib [USAN]', 'Linifanib [USAN:INN]', 'linifanibum', 'UNII-CO93X137CW', 'Aminoindazole, 3', 'Kinome_532', 'ABT-869,Linifanib', 'LINIFANIB [INN]', 'Linifanib (USAN/INN)', 'LINIFANIB [WHO-DD]', 'SCHEMBL93804', 'MLS006010276', 'GTPL5657', 'BDBM21079', 'CHEBI:91435', 'AMY7508', 'DTXSID40229834', 'EX-A014', 'cid_11485656', 'MPVGZUGXCQEXTM-UHFFFAOYSA-N', 'BCPP000446', 'HMS3244D06', 'HMS3244D10', 'HMS3244D14', 'HMS3295O19', 'HMS3654E03', 'BCP01726', 'HY-50751G', 'MFCD11840918', 'NSC764237', 'NSC800783', 's1003', '1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl-phenyl)urea', '3-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)urea', 'AKOS015919098', 'N-(4-(3-Amino-1H-indazol-4-yl)phenyl)-N1-(2-fluoro-5-methylphenyl)urea', 'AL39324', 'BCP9000220', 'CCG-264767', 'CS-0115', 'NSC-764237', 'NSC-800783', 'PB34634', 'NCGC00250403-01', 'NCGC00250403-11', 'AC-24279', 'AL 39324', 'AS-16177', 'HY-50751', 'SMR004701346', 'CS-0626095', 'FT-0670795', 'SW218116-2', 'A19393', 'D09635', 'J-503186', 'Q6554172', 'BRD-K99749624-001-01-3', '1-[4-(3-azanyl-1H-indazol-4-yl)phenyl]-3-(2-fluoranyl-5-methyl-phenyl)urea', 'Linifanib - ABT-869', 'EC-000.2119', 'ABT-869; AL-39324', 'Linifanib', 'Linifanib', '796967-16-3']"	375.149538	2.898640000000001	both	mcebio	pluskal_mce_1D2_A19_id
AECDBHGVIIRMOI-UHFFFAOYSA-N	AECDBHGVIIRMOI	Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1	Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1	NVP-AEW541	['NVP-AEW541', '475489-16-8', '475488-34-7', 'AEW-541', 'AEW541', 'NVP-AEW 541', 'AVP-AEW541', 'AEW-541 free base', 'AEW 541', '7-((1s,3s)-3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-(benzyloxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '7-[TRANS-3-(1-AZETIDINYLMETHYL)CYCLOBUTYL]-5-[3-(PHENYLMETHOXY)PHENYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE', 'CHEMBL1614712', '97QB5037VR', '475488-34-7 (free base)', '7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine', '7-[cis-3-(Azetidin-1-Ylmethyl)cyclobutyl]-5-[3-(Benzyloxy)phenyl]-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine', '7-((1r,3r)-3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-(benzyloxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'UNII-97QB5037VR', 'NVP AEW541', 'NVP-AEW541-A', 'SCHEMBL94862', '[7-[cis-3-[(Azetidin-1-yl)methyl]cyclobutyl]-5-(3-benzyloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amine', 'GTPL8067', 'SCHEMBL1441421', 'SCHEMBL1987652', 'CHEMBL3188172', 'DTXSID60467110', 'EX-A474', 'AECDBHGVIIRMOI-GRGXKFILSA-N', 'BCPP000146', 'BDBM185145', 'HMS3654O07', 'BCP02417', 'BDBM50157879', 'MFCD22741515', 'NSC767006', 'NSC799326', 's1034', 'AKOS027338692', 'AKOS032947252', 'BCP9001006', 'CCG-269117', 'CS-0448', 'NSC-767006', 'NSC-799326', 'PB19343', 'SB20027', 'NCGC00346461-01', 'NCGC00386199-02', '7-[trans-3-[(Azetidin-1-yl)methyl]cyclobutyl]-5-(3-benzyloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'AC-32800', 'AS-77237', 'HY-50866', 'CS-0006275', 'FT-0698451', 'FT-0744338', 'SW219740-1', 'A900719', 'J-519063', 'Q27088111', 'Q27272024', 'Q27456231', '66A', '7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(phenylmethoxy)phenyl]pyrrolo[3,2-e]pyrimidin-4-amine', '7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE, 7-[TRANS-3-(1-AZETIDINYLMETHYL)CYCLOBUTYL]-5-[3-(PHENYLMETHOXY)PHENYL]-', 'cis-7-(3-azetidin-1-ylmethyl-cyclobutyl)-5-(3-benzyloxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine', 'NVP-AEW-541', '7H-Pyrrolo[2,3-d]pyriMidin-4-aMine,7-[trans-3-(1-azetidinylMethyl)cyclobutyl]-5-[3-(phenylMethoxy)phenyl]-', 'NVP-AEW541', 'NVP-AEW541', '475489-16-8']	439.237211	3.210130000000002	positive	mcebio	pluskal_mce_1D2_A19_id
GPTONYMQFTZPKC-UHFFFAOYSA-N	GPTONYMQFTZPKC	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	sulfameter	['sulfameter', '651-06-9', '5-Methoxysulfadiazine', 'Sulfamethoxydiazine', 'Sulfametoxydiazine', 'Sulfamethoxine', 'Sulfametin', 'Sulla', 'Sulfamethoxypyrimidine', 'Sulphamethoxydiazine', '4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide', 'Ultrax', 'Sulfametorine', 'Sulphameter', 'Methoxypyrimal', 'Sulfamethoxydin', 'Berlicid', 'Sulfa-5-methoxypyrimidine', 'Sulfamethorine', 'Bayrena', 'Dairena', 'Durenat', 'Juvoxin', 'Kinecid', 'Kirocid', 'Longasulf', 'Solfametossidiazina', 'Sulfametinum', 'AHR-857', 'Sulfametoxipirimidine', 'Supramid', 'Kiron', 'Sulfametoxidiazina', 'Sulfametoxydiazinum', 'Bayer 5400', '2-Sulfanilamido-5-methoxypyrimidine', '5-Methoxy-2-sulfanilamidopyrimidine', 'Sulfameter [USAN]', '4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide', 'Benzenesulfonamide, 4-amino-N-(5-methoxy-2-pyrimidinyl)-', 'sulfamethoxidiazine', '2-Sulfanilamido-5-methoxypyrimidin', 'Sulfameter (Bayrena)', '2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine', 'SH 613', 'NSC 683528', 'N(sup 1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide', 'Sulfamethoxydiazin', 'EINECS 211-480-8', 'I-2586', 'NSC-683528', 'NSC-757874', 'BRN 0621130', 'DTXSID5023613', 'Sulfametoxydiazinum [INN-Latin]', 'UNII-3L179F09D6', 'CHEBI:53727', 'Sulfametoxidiazina [INN-Spanish]', '4-amino-N-(5-methoxypyrimidin-2-yl)benzene-1-sulfonamide', 'BAY-5400', 'Sulfametoxydiazine [INN]', 'MFCD00006067', 'SH-613', '3L179F09D6', 'Sulfanilamide, N(sup 1)-(5-methoxy-2-pyrimidinyl)-', 'DTXCID003613', 'Benzenesulfonamide, 4-amino-N-(5-methoxy-2-pyridimidinyl)-', 'N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide', '5-25-12-00525 (Beilstein Handbook Reference)', 'Sulfameter (USAN)', 'NSC683528', 'Sulfametoxydiazine;5-Methoxysulfadiazine', 'NCGC00016530-01', 'CAS-651-06-9', 'Sulfametoxydiazine (INN)', 'Sulfametoxydiazinum (INN-Latin)', 'Sulfametoxidiazina (INN-Spanish)', 'Sulfametoxidine', 'Sulfametorinum', 'Sulfamethoxydine', 'Solfametossidiazina [DCIT]', 'SR-01000721917', 'N1-(5-Methoxy-2-pyrimidinyl)sulfanilamide', '2-Sulfanilamido-5-methoxypyrimidin [German]', 'sulfamethoxydiazinum', 'Prestwick_1048', 'Sulla (TN)', 'Spectrum_001149', 'SULFAMETER [MI]', 'Prestwick0_000769', 'Prestwick1_000769', 'Prestwick2_000769', 'Prestwick3_000769', 'Spectrum2_001428', 'Spectrum3_001463', 'Spectrum4_000426', 'Spectrum5_000981', '2-Sulfa-5-methoxypyrimidine', 'Oprea1_482593', 'SCHEMBL79417', 'BSPBio_000818', 'BSPBio_002985', 'KBioGR_000752', 'KBioSS_001629', 'MLS000069640', 'BIDD:GT0693', 'DivK1c_000468', 'SPECTRUM1501155', 'SPBio_001536', 'SPBio_002757', 'Sulfamethoxydiazine / sulfamete', 'BPBio1_000900', 'CHEMBL1200359', 'SULFAMETER [ORANGE BOOK]', 'GPTONYMQFTZPKC-UHFFFAOYSA-', 'GTPL12641', 'HMS501H10', 'KBio1_000468', 'KBio2_001629', 'KBio2_004197', 'KBio2_006765', 'KBio3_002485', 'J01ED04', 'GPTONYMQFTZPKC-UHFFFAOYSA-N', 'NINDS_000468', 'HMS1570I20', 'HMS1921L15', 'HMS2092J03', 'HMS2097I20', 'HMS2233B12', 'HMS3374J11', 'HMS3655A11', 'HMS3714I20', 'Pharmakon1600-01501155', 'SULFAMETOXYDIAZINE [WHO-DD]', 'AMY38159', 'HY-B0213', 'Tox21_110478', 'CCG-38965', 'NSC757874', 's1618', 'AKOS015897255', 'Tox21_110478_1', 'DB06821', 'IDI1_000468', 'NCGC00016530-02', 'NCGC00016530-03', 'NCGC00016530-04', 'NCGC00016530-06', 'NCGC00016530-07', 'NCGC00094915-01', 'NCGC00094915-02', 'AC-19932', 'AC-32614', 'AS-13912', 'SMR000058215', 'SY101966', 'N1-(5-Methoxypyrimidin-2-yl)sulfanilamide', 'SBI-0051665.P002', 'AB00052227', 'FT-0632748', 'NS00010604', 'SW197118-3', 'D02517', 'EN300-118317', 'Sulfameter, VETRANAL(TM), analytical standard', 'AB00052227-11', 'AB00052227_12', 'AB00052227_13', 'A834976', 'SR-01000721917-2', 'SR-01000721917-3', 'W-104807', 'BRD-K87492696-001-05-8', 'BRD-K87492696-001-09-0', 'Q15410181', '4-azanyl-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide', 'Z1511483974', '4-amino-N-[5-(methyloxy)pyrimidin-2-yl]benzenesulfonamide', 'InChI=1/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)', 'DB-054761', 'Sulfametoxydiazine; 5-Methoxysulfadiazine', 'sulfameter', 'Sulfameter', '651-06-9']	280.063011	-0.4634399999999994	positive	mcebio	pluskal_mce_1D2_A19_id
OFCNXPDARWKPPY-UHFFFAOYSA-N	OFCNXPDARWKPPY	O=c1ncnc2[nH][nH]cc-21	O=c1ncnc2[nH][nH]cc-21	315-30-0	"['315-30-0', 'Allopurinol', '1H-Pyrazolo[3,4-d]pyrimidin-4-ol', 'Zyloprim', 'Lopurin', 'Zyloric', 'Suspendol', 'Atisuril', 'Bleminol', 'Caplenal', 'Takanarumin', 'Uripurinol', 'Embarin', 'Foligan', 'Milurit', 'Progout', 'Urosin', 'Anoprolin', 'Cellidrin', 'Epidropal', 'Ailural', 'Allopur', 'Allural', 'Alositol', 'Bloxanth', 'Cosuric', 'Hamarin', 'Ledopur', 'Lysuron', 'Uricemil', 'Uriprim', 'Xanturat', 'Aloral', 'Anzief', 'Apurin', 'Apurol', 'Geapur', 'Gotax', 'Remid', 'Urbol', 'Urolit', 'Urtias', '4-Hydroxypyrazolo[3,4-d]pyrimidine', 'Ketobun-A', 'Apulonga', 'Dabrosin', 'Dabroson', 'Ketanrift', 'Miniplanor', 'Nektrohan', 'Adenock', 'Allozym', 'Aluline', 'Gichtex', 'Monarch', 'Riball', '1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one', 'Hexanuret', 'Epuric', 'Allo-Puren', '4-HPP', 'Allopurinol(I)', 'Dura Al', 'Allopurinolum', '1H-Pyrazolo(3,4-d)pyrimidin-4-ol', 'Urtias 100', '4-Hydroxypyrazolopyrimidine', '4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine', 'Alopurinol', 'Aloprim', '180749-06-8', '180749-08-0', '1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one', '4-Hydroxy-3,4-pyrazolopyrimidine', '73334-58-4', 'NSC-1390', '4-Hydroxypyrazolo(3,4-d)pyrimidine', 'Alopurinol [INN-Spanish]', 'Allopurinolum [INN-Latin]', '2H-Pyrazolo[3,4-d]pyrimidin-4-ol', '1H-pyrazolo[3,4-d]pyrimidin-4(2H)-one', '4-Hydroxypyrazolyl(3,4-d)pyrimidine', '4H-Pyrazolo(3,4-d)pyrimidin-4-one', 'BW 56-158', ""4'-Hydroxypyrazolol(3,4-d)pyrimidine"", 'AL-100', 'Zyloprim (TN)', '180749-09-1', '1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one', 'BW-56-158', 'B. W. 56-158', '1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', '1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one', '4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-', '1,5-Dihydropyrazolo[3,4-d]pyrimidin-4-one', 'MFCD00599413', 'MLS000069453', '180749-07-9', '184789-03-5', '916980-04-6', 'CHEBI:40279', 'NSC-101655', '63CZ7GJN5I', 'SMR000059083', '4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine', '1H-Pyrazolo[3,4-d]pyrimidin-4-ol (9CI)', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,7-dihydro- (9CI)', '1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one', '1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one', 'DTXSID4022573', 'NSC1390', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,2-dihydro-', 'NSC101655', '9002-17-9', 'NCGC00015094-02', 'NCGC00094580-04', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 2,5-dihydro- (9CI)', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 2,7-dihydro- (9CI)', 'BW 56158', 'BW-56158', 'Sigapurol', 'Uritas', '1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', '1,5-Dihydro-pyrazolo[3,4-d]pyrimidin-4-one', 'DTXCID502573', '4H-Pyrazolo[3, 1,5-dihydro-', 'Ailurial', 'WLN: T56 BMN GN INJ FQ', 'Xanthine oxidase', '4-Hydroxypyrazolyl[3,4-d]pyrimidine', ""4'-Hydroxypyrazolol[3,4-d]pyrimidine"", 'NSC 1390', 'CAS-315-30-0', 'CCRIS 626', 'NSC 101655', 'HSDB 3004', 'SR-05000001983', 'EINECS 206-250-9', 'UNII-63CZ7GJN5I', 'Hexanurat', 'Uricto', 'ATH008', '4-Hydroxypyrazol[3,4-D]pyrimidine', 'Prestwick_511', 'Xanthomax-100', 'Xanthomax-300', '4H-Pyrazolo[3,4-d]pyrimidin-4-one,1,2-dihydro-', 'Aluline 100', 'Aluline 300', 'Hamarin 100', 'Hamarin 300', 'Zyloric-300', 'Allopurinol [USAN:USP:INN:BAN:JAN]', 'Allopurinol (Zyloprim)', 'Spectrum_000026', 'ALLOPURINOL [MI]', 'Opera_ID_1680', 'Spectrum2_000098', 'Spectrum3_000289', 'Spectrum4_000135', 'Spectrum5_000768', 'ALLOPURINOL [INN]', 'ALLOPURINOL [JAN]', 'Lopac-A-8003', '1,4-d]pyrimidin-4-one', 'ALLOPURINOL [HSDB]', 'ALLOPURINOL [USAN]', 'A 8003', 'cid_2094', 'SCHEMBL4627', 'ALLOPURINOL [MART.]', 'CHEMBL1467', 'NCIOpen2_001825', 'Lopac0_000102', 'ALLOPURINOL [USP-RS]', 'ALLOPURINOL [WHO-DD]', 'ALLOPURINOL [WHO-IP]', 'BSPBio_001798', 'KBioGR_000550', 'KBioSS_000386', 'MLS001148183', 'US9138393, Allopurinol', 'US9144538, Allopurinol', 'DivK1c_000685', 'SPECTRUM1500108', 'SPBio_000056', 'ALLOPURINOLUM [WHO-IP]', 'GTPL6795', 'SCHEMBL1128219', 'Allopurinol (JP17/USP/INN)', 'BDBM35440', 'HMS502C07', 'KBio1_000685', 'KBio2_000386', 'KBio2_002954', 'KBio2_005522', 'KBio3_001298', 'ALLOPURINOL [EP IMPURITY]', 'ALLOPURINOL [ORANGE BOOK]', 'NINDS_000685', 'ALLOPURINOL [EP MONOGRAPH]', 'BDBM181133', 'HMS1920A15', 'HMS2091G15', 'HMS2234M09', 'HMS3259K13', 'HMS3260E06', 'HMS3371I11', 'HMS3651O13', 'HMS3714L22', 'Pharmakon1600-01500108', 'ALLOPURINOL [USP MONOGRAPH]', 'ACT02732', 'AMY18272', 'BCP26973', 'DUZALLO COMPONENT ALLOPURINOL', 'HY-B0219', 'STR05189', 'Tox21_110082', 'Tox21_200922', 'Tox21_500102', '4-Hydroxy-pyrazolo[3,4-d]pyrimidin', 'AC-019', 'BBL009959', 'BDBM50016784', 'BDBM50140241', 'CCG-38916', 'NSC755858', 's1630', 'SC1118', 'SC2251', 'STK378584', 'STK711106', 'AKOS000267490', 'AKOS000269759', 'AKOS024255717', 'Tox21_110082_1', 'Allopurinol, xanthine oxidase inhibitor', 'CCG-204197', 'CCG-221406', 'CCG-266128', 'DB00437', 'LP00102', 'NC00492', 'NSC-755858', 'SB10164', 'SDCCGSBI-0050090.P005', 'IDI1_000685', 'NCGC00015094-01', 'NCGC00015094-03', 'NCGC00015094-04', 'NCGC00015094-05', 'NCGC00015094-06', 'NCGC00015094-07', 'NCGC00015094-08', 'NCGC00015094-22', 'NCGC00091134-01', 'NCGC00091134-02', 'NCGC00091134-03', 'NCGC00094580-01', 'NCGC00094580-02', 'NCGC00094580-05', 'NCGC00188948-01', 'NCGC00258476-01', 'NCGC00260787-01', 'TS-00028', 'SBI-0050090.P004', 'DB-065332', '2H-Pyrazolo[3,4-d]pyrimidin-4-ol (9CI)', 'A0907', 'EU-0100102', 'FT-0602537', 'FT-0661492', 'FT-0685730', 'FT-0764079', 'SW199406-4', '1,5-dihydropyrazolo[3,4-d]-pyrimidin-4-one', 'EN300-34144', 'VU0611037-1', 'BIM-0061756.0001', 'D00224', 'F18007', 'AB00173448-03', 'AB00173448-04', 'AB00173448_05', 'AB01274719-01', 'AB01274719_02', '4h-pyrazolo[3,4-d]pyrimidin-4-one,1,7-dihydro-', '4h-pyrazolo[3,4-d]pyrimidin-4-one,2,5-dihydro-', '4h-pyrazolo[3,4-d]pyrimidin-4-one,2,7-dihydro-', 'AB-323/25048497', 'Allopurinol (4-Hydroxypyrazolo[3,4-d]pyrimidine)', 'Q412486', 'SR-01000075595', '4H-pyrazolo[3,4-d]pyrimidin-4-one, 1,7-dihydro-', 'J-504736', 'SR-01000075595-1', 'SR-05000001983-1', 'SR-05000001983-2', 'W-106892', 'F2173-0394', 'F3329-0375', 'Z104486670', 'Allopurinol, British Pharmacopoeia (BP) Reference Standard', 'Allopurinol, European Pharmacopoeia (EP) Reference Standard', 'Allopurinol, United States Pharmacopeia (USP) Reference Standard', '1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one Synonym:  Allopurinol', 'Allopurinol, Pharmaceutical Secondary Standard; Certified Reference Material', '1H-Pyrazolo[3,4-d]pyrimidin-4-ol;1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE', '184856-42-6', '315-30-0', 'Allopurinol', '315-30-0']"	136.038511	0.1176699999999998	positive	mcebio	pluskal_mce_1D2_A19_id
FTALBRSUTCGOEG-UHFFFAOYSA-N	FTALBRSUTCGOEG	Nc1nc2c(cc(OC(F)(F)F)cc2)s1	Nc1nc2c(cc(OC(F)(F)F)cc2)s1	riluzole	['riluzole', '1744-22-5', 'Rilutek', '2-Amino-6-(trifluoromethoxy)benzothiazole', '6-(trifluoromethoxy)benzo[d]thiazol-2-amine', '6-(trifluoromethoxy)-1,3-benzothiazol-2-amine', 'RP-54274', 'Riluzolum', 'Riluzol', '2-amino-6-trifluoromethoxybenzothiazole', '2-Benzothiazolamine, 6-(trifluoromethoxy)-', '2-amino-6-(trifluoromethoxy)benzo[d]thiazole', 'Tiglutik', 'C8H5F3N2OS', 'PK-26124', 'RP 54274', 'Riluzol [INN-Spanish]', 'Riluzolum [INN-Latin]', 'Amino-2 trifluoromethoxy-6 benzothiazole', '2-Benzothiazolamine,6-(trifluoromethoxy)-', 'UNII-7LJ087RS6F', 'NSC-753433', 'NSC-759823', 'EXSERVAN', '7LJ087RS6F', 'MLS000069369', '6-(trifluoromethoxy)-2-benzothiazolamine', '6-Trifluoromethoxy-benzothiazol-2-ylamine', '2-Amino-6-(trifluoromethoxy)-benzothiazole', 'BHV-0223', 'CHEMBL744', 'BENZOTHIAZOLE, 2-AMINO-6-TRIFLUOROMETHOXY-', 'SMR000058231', 'CHEBI:8863', 'DTXSID3045192', 'Riluzole [USAN:USP:INN:BAN]', 'Tiglutik (thickened oral suspension)', 'MFCD00210213', 'NSC 753433', 'NSC 759823', 'NCGC00015882-09', 'Riluzol (INN-Spanish)', 'Riluzolum (INN-Latin)', 'RILUZOLE (MART.)', 'RILUZOLE [MART.]', 'RILUZOLE (USP-RS)', 'RILUZOLE [USP-RS]', 'RILUZOLE (USP IMPURITY)', 'RILUZOLE [USP IMPURITY]', 'DTXCID1025192', 'RILUZOLE (USP MONOGRAPH)', 'RILUZOLE [USP MONOGRAPH]', 'Riluzole (USAN:USP:INN:BAN)', 'Rilutek (TN)', 'CAS-1744-22-5', 'Amino-2 trifluoromethoxy-6 benzothiazole [French]', 'Riluzole, solid', 'Riluzole- Bio-X', 'BF-37', 'Riluzole (Rilutek)', 'Prestwick-03A08', '2 Amino 6 trifluoromethoxybenzothiazole', 'PK26124', 'TIGLUTIK KIT', 'Tocris-0768', 'PK 26124', 'Opera_ID_548', 'RILUZOLE [USAN]', 'Lopac-R-116', 'RILUZOLE [INN]', 'RILUZOLE [JAN]', 'RILUZOLE [MI]', 'Prestwick0_000167', 'Prestwick1_000167', 'Prestwick2_000167', 'Prestwick3_000167', 'Spectrum2_000550', 'Biomol-NT_000245', 'RILUZOLE [WHO-DD]', 'cid_5070', '2-amino-6-(trifluoromethoxy)-1,3-benzothiazole', 'Riluzole (JAN/USP/INN)', 'RILUZOLE [EMA EPAR]', 'Lopac0_001064', 'SCHEMBL78905', 'BSPBio_000033', 'BIDD:GT0055', 'SPBio_000599', 'SPBio_001954', 'RILUZOLE [ORANGE BOOK]', 'BPBio1_000037', 'BPBio1_000837', 'GTPL2326', 'BDBM30705', 'N07XX02', 'Bio1_000416', 'Bio1_000905', 'Bio1_001394', 'HMS1773G08', 'HMS2089O19', 'HMS2094G07', 'HMS2233E14', 'HMS3263E10', 'HMS3371A09', 'HMS3657E13', 'Pharmakon1600-01505348', 'AMY14166', 'BCP02142', 'HY-B0211', 'Riluzole - CAS 1744-22-5', 'Tox21_110252', 'Tox21_501064', 'AC-730', 'CCG-39528', 'HB6093', 'NSC753433', 'NSC759823', 's1614', 'AKOS000265071', 'Tox21_110252_1', 'DB00740', 'KS-5231', 'LP01064', 'SDCCGSBI-0051034.P003', '2-amino-6-trifluoromethoxy-benzothiazole', '6-(trifluoromethoxy)benzothiazol-2-amine', '6-trifluoromethoxy-2-amino-benzothiazole', 'NCGC00015882-01', 'NCGC00015882-02', 'NCGC00015882-03', 'NCGC00015882-04', 'NCGC00015882-05', 'NCGC00015882-06', 'NCGC00015882-07', 'NCGC00015882-08', 'NCGC00015882-10', 'NCGC00015882-11', 'NCGC00015882-12', 'NCGC00015882-13', 'NCGC00015882-15', 'NCGC00015882-28', 'NCGC00023141-02', 'NCGC00023141-04', 'NCGC00023141-05', 'NCGC00023141-06', 'NCGC00261749-01', '6-(trifluoromethoxy)-2-aminobenzothiazole', '6-trifluoromethoxybenzo[d]thiazol-2-amine', 'BR164340', 'SBI-0051034.P002', '2-Amino-6-(Trifluoromethoxy) Benzothiazole', '6-(Trifluoromethoxy)-2-amino-benzothiazole', 'EU-0101064', 'FT-0611194', 'NS00005892', 'R1174', 'SW196805-4', 'EN300-23782', '6-trifluoromethoxy-1,3-benzothiazol-2-ylamine', 'A13951', 'C07937', 'D00775', 'VU0239571-11', 'Q415744', 'SR-01000002997-3', 'BRD-K21283037-001-02-5', 'BRD-K21283037-003-03-9', 'BRD-K21283037-003-06-2', 'F3282-0020', 'Z164707762', 'Riluzole, United States Pharmacopeia (USP) Reference Standard', '2-Amino-6-(trifluoromethoxy)-1,3-benzothiazole;2-AMINO-6-(TRIFLUOROMETHOXY)BENZOTHIAZOLE', '2-amino-6-(trifluoromethoxyl)benzothiazole', 'ALBB-006046', '6-trifluoromethoxybenzothiazole-2-yl-amine', 'BBL013272', 'STK503686', 'DB-030335', '850608-87-6', 'Riluzole hydrochloride', '2-Amino-6-trifluoromethoxybenzothiazole hydrochloride', '6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride', '6-(Trifluoromethoxy)benzo[d]thiazol-2-amine hydrochloride', 'SMR000449311', 'Riluzole (hydrochloride)', 'SR-01000002997', 'Prestwick_644', 'CPD000449311', 'PK26124 hydrochloride', 'C8H5F3N2OS.HCl', 'PK 26124 hydrochloride', 'MLS000758261', 'MLS001424008', 'SCHEMBL1394245', 'CHEMBL1531817', 'HY-B0211A', '2-Benzothiazolamine, 6-(trifluoromethoxy)-, monohydrochloride', '6-(trifluoromethoxy)-1,3-benzothiazol-2-amine hydrochloride', 'HMS1568B15', 'HB0548', 'AKOS024458639', 'CCG-100788', 'NC00038', 'NCGC00180988-01', 'MS-23832', 'CS-0020981', 'SR-01000002997-4', 'SR-01000002997-9', '2-Amino-6-(trifluoromethoxy)-benzothiazole hydrochloride', '6-(Trifluoromethoxy)benzo[d]thiazol-2-aminehydrochloride', 'riluzole', 'Riluzole hydrochloride', '850608-87-6']	234.007468	1.50566	positive	mcebio	pluskal_mce_1D2_A19_id
RQZAXGRLVPAYTJ-GQFGMJRRSA-N	RQZAXGRLVPAYTJ	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	MEGESTROL ACETATE	['MEGESTROL ACETATE', '595-33-5', 'Megace', 'Megestryl acetate', 'Megace ES', 'Niagestin', 'Megestat', 'Megeron', 'Ovaban', 'Ovarid', 'Pallace', 'BDH 1298', 'Magestin', 'Maygace', 'SC 10363', 'NSC-71423', 'Megesterol acetate', 'SC10363', 'CCRIS 372', '17alpha-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate', 'Megestil', 'Megestin', 'Volidan', '17alpha-Acetoxy-6-dehydro-6-methylprogesterone', '6-Dehydro-6-methyl-17alpha-acetoxyprogesterone', '6-Methyl-6-dehydro-17alpha-acetoxyprogesterone', 'UNII-TJ2M0FR8ES', 'SC-10363', '17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione', 'TJ2M0FR8ES', 'BDH-1298', 'EINECS 209-864-5', '6-Methyl-17alpha-hydroxy-delta(sup 6)-progesterone acetate', 'DTXSID9040683', 'Megestrol-17-acetate', 'BDH1298', '17-(acetyloxy)-6-methylpregna-4,6-diene-3,20-dione', 'Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-methyl-', '17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate', '17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione 17-acetate', '17-alpha-Acetoxy-6-dehydro-6-methylprogesterone', '6-Dehydro-6-methyl-17-alpha-acetoxyprogesterone', '6-Methyl-6-dehydro-17-alpha-acetoxyprogesterone', '6-Methyl-3,20-dioxopregna-4,6-dien-17-yl acetate', 'Megestrol 17.alpha.-acetate', '17alpha-Acetoxy-6-methylpregna-4,6-diene-3,20-dione', '6-Methyl-17-alpha-acetoxypregna-4,6-diene-3,20-dione', 'MLS000028633', 'MLS001074091', 'CHEBI:6723', 'Megestrol acetate [USAN:USP]', '6-Methyl-17-alpha-hydroxy-delta(sup 6)-progesterone acetate', '6-Methyl-delta(sup 6)-dehydro-17-alpha-acetoxyprogesterone', 'DTXCID7020683', '6-Methyl-delta4,6-pregnadien-17alpha-ol-3,20-dione acetate', 'Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-, acetate', '6-Methyl-delta(sup 4,6)-pregnadien-17-alpha-ol-3,20-dione acetate', 'Acetate, Megestrol', 'NSC71423', '6-Methyl-17alpha-acetoxypregna-4,6-diene-3,20-dione', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate', '6-Methyl-delta(sup 6)-dehydro-17alpha-acetoxyprogesterone', 'SMR000058691', '6-Methyl-delta(sup 4,6)-pregnadien-17alpha-ol-3,20-dione acetate', 'Megestrol acetate (USAN:USP)', 'Ovaban (Veterinary)', '51154-23-5', 'MEGESTROL ACETATE (MART.)', 'MEGESTROL ACETATE [MART.]', 'MEGESTROL ACETATE (USP-RS)', 'MEGESTROL ACETATE [USP-RS]', 'MegestrolAcetate', 'Megestrol acetate [USAN]', '(8xi,9xi,10xi,13xi,14xi)-6-methyl-3,20-dioxopregna-4,6-dien-17-yl acetate', 'MEGESTROL ACETATE (EP MONOGRAPH)', 'MEGESTROL ACETATE [EP MONOGRAPH]', 'MEGESTROL ACETATE (USP MONOGRAPH)', 'MEGESTROL ACETATE [USP MONOGRAPH]', 'MEDROXYPROGESTERONE ACETATE IMPURITY G (EP IMPURITY)', 'MEDROXYPROGESTERONE ACETATE IMPURITY G [EP IMPURITY]', 'Megestol', 'Megestrol acetole [Progestins]', '(9beta,10alpha)-17-(Acetyloxy)-6-methylpregna-4,6-diene-3,20-dione', 'Megestrol acetole', 'Megestrol-Acetate', 'NCGC00016516-01', '(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'CAS-595-33-5', 'Megace (TN)', '6-Methyl-6-dehydro-17.alpha.-acetylprogesterone', '17.alpha.-Acetoxy-6-dehydro-6-methylprogesterone', '6-Dehydro-6-methyl-17.alpha.-acetoxyprogesterone', '6-Methyl-6-dehydro-17.alpha.-acetoxyprogesterone', 'Megestrol acetate (USP)', 'Opera_ID_1511', 'Prestwick0_000956', 'Prestwick1_000956', 'Prestwick2_000956', 'Prestwick3_000956', 'MEDROXYPROGESTERONE ACETATE IMPURITY G', 'SCHEMBL745', 'BSPBio_000952', 'MLS000759501', 'MLS001424055', 'par-100,2', 'SPBio_003101', 'MEGESTROL ACETATE [MI]', 'BPBio1_001048', 'MEGESTROL 17alpha-ACETATE', 'CHEMBL1201139', 'MEGESTROL ACETATE [VANDF]', 'RQZAXGRLVPAYTJ-GQFGMJRRSA-N', 'BCPP000168', 'HMS1570P14', 'HMS2051I20', 'HMS2090N04', 'HMS2097P14', 'HMS2235D16', 'HMS3714P14', 'MEGESTROL ACETATE [WHO-DD]', 'MEGESTROL ACETATE [WHO-IP]', 'Nia', 'Tox21_110469', 'Tox21_302360', 'LMST02030118', 'MFCD00056470', 's1304', 'AKOS015894927', 'MEGESTROL ACETATE [GREEN BOOK]', 'Tox21_110469_1', 'BCP9000904', 'CCG-100899', 'CS-2065', 'DB00351', 'MEGESTROL ACETATE [ORANGE BOOK]', 'NC00149', '17-Acetoxy-6-methylpregna-4,20-dione', 'NCGC00024196-03', 'NCGC00024196-05', 'NCGC00255456-01', 'AC-24570', 'AS-13384', 'HY-13676', '17.alpha.-Acetoxy-6-methyl-4,20-dione', 'AB00490013', 'NS00009122', 'Ovaban Tablets 20 mg, Ovaban Tablets 5 mg', '17-Hydroxy-6-methylpregna-4,20-dione acetate', '17.alpha.-Acetoxy-6-methylpregna-4,20-dione', 'C08151', 'D00952', 'D91560', '6-Dehydro-6-methyl-17 alpha-acetoxyprogesterone', 'AB00383046-13', 'AB00383046-14', 'AB00383046-15', 'AB00383046_16', 'EN300-7480847', 'Pregna-4,20-dione, 17-(acetyloxy)-6-methyl-', 'A832354', 'SR-01000000258', 'Megestrol-17-acetate 100 microg/mL in Acetonitrile', 'Pregna-4,20-dione, 17-hydroxy-6-methyl-, acetate', 'Q-201346', 'Q6808975', 'SR-01000000258-4', 'BRD-K19507340-001-03-1', 'MEDROXYPROGESTERONE ACETATE IMPURITY G [WHO-IP]', 'Megestrol acetate, VETRANAL(TM), analytical standard', '17 Alpha-acetoxy-6-methylpregna-4,6-diene-3,20-dione', '17alpha-Acetoxy-6-methyl-4,6-pregnadiene-3,20-dione', 'Megestrol acetate, analytical standard, for drug analysis', 'WLN: L E5 B666 OV KU MUTJ A1 E1 FV1 FOV1 L1', '6-Methyl-delta-4,6-pregnadien-17 alpha-ol-3,20-dione Acetate', '6-Methyl-17.alpha.-hydroxy-.delta.(sup 6)-progesterone acetate', 'Megestrol acetate, European Pharmacopoeia (EP) Reference Standard', '6-METHYL-3,20-DIOXOPREGNA-4,6-DIEN-17-YL ACETATE [WHO-IP]', 'Megestrol acetate, United States Pharmacopeia (USP) Reference Standard', 'Megesgtrol Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Megestrol acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Megestrol acetate for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', 'MEGESTROL ACETATE', 'Megestrol acetate', '595-33-5']	384.23006	4.575300000000005	positive	mcebio	pluskal_mce_1D2_A20_id
SBHXYTNGIZCORC-ZDUSSCGKSA-N	SBHXYTNGIZCORC	O=C1CC(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c12	O=C1C[C@@H](c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c12	ERIODICTYOL	"['ERIODICTYOL', '552-58-9', 'Eriodictiol', 'Huazhongilexone', '(+)-Eriodictyol', '(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone', '(S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one', 'CHEMBL8996', 'CHEBI:28412', '(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one', '(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one', 'Q520486B8Y', '(S)-Eriodictyol', '(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one', 'eriodicryol', 'eryodictiol', 'UNII-Q520486B8Y', 'NSC-649412', 'ERD', 'EINECS 209-016-4', 'NSC 649412', 'Eriodictyol - 98%', 'Eriodictyol with HPLC', 'ERIODICTYOL [MI]', 'ERIODICTYOL [INCI]', 'SCHEMBL19180', 'Eriodictyol, analytical standard', 'DTXSID70877706', 'SBHXYTNGIZCORC-ZDUSSCGKSA-N', ""5,7,3'',4''-tetrahydroxyflavon"", 'BCP13401', 'HY-N0637', 'Eriodictyol, >=95.0% (HPLC)', 'BDBM50325671', 'LMPK12140002', 'MFCD00135890', 's9123', ""5,7,3'',4''-tetrahydroxyflavanone"", 'AKOS025311577', 'AC-6043', 'CCG-267356', '(2S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one', ""(S)-3',4',5,7-Tetrahydroxyflavanone"", 'AS-72316', '1ST158874', 'CS-0009666', 'NS00014833', 'C05631', 'A830557', 'EN300-18546823', 'Q-100627', 'Q3459685', '(S)-2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-chroman-4-one', '(S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one', 'ERIODICTYOL', 'Eriodictyol', '552-58-9']"	288.063388	-0.2059700000000001	missing	mcebio	pluskal_mce_1D2_A20_id
DJJCXFVJDGTHFX-XVFCMESISA-N	DJJCXFVJDGTHFX	O=c1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Uridine 5'-monophosphate	"[""Uridine 5'-monophosphate"", 'Uridylic acid', ""5'-URIDYLIC ACID"", '58-97-9', 'Uridine monophosphate', ""uridine-5'-monophosphate"", 'Uridine phosphate', ""Uridine 5'-phosphoric acid"", ""Uridine 5'-phosphate"", ""5'-UMP"", 'UMP', 'UMP (nucleic acid)', ""Uridine 5'-(dihydrogen phosphate)"", ""5'Uridylic acid"", 'uridylate', 'Uridylicacid', 'CHEBI:16695', 'BRN 0047486', 'UNII-E2OU15WN0N', 'EINECS 200-408-0', 'E2OU15WN0N', 'CHEMBL214393', '5-24-06-00173 (Beilstein Handbook Reference)', 'MFCD00067346', ""U 5'-P"", '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate', '{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid', 'Uridylic Acids', '2,4(1H,3H)-pyrimidinedione, 1-(5-O-phosphono-beta-D-ribofuranosyl)-', 'Acids, Uridylic', 'Acid, Uridylic', '((2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', 'U5P', ""5'-uridylic acid (8CI)(9CI)"", 'C9H13N2O9P', 'Monophosphate, Uridine', '27416-86-0', ""5'-Monophosphate, Uridine"", 'uridine-phosphate', ""URIDINE 5' MONOPHOSPHATE"", '1loq', ""5'-ridylic acid"", 'uridine-monophosphate', 'UridylsA currencyure', ""5'-Uridylic acid,"", ""uridine-5'-phosphate"", 'Uridylic acid (6CI)', '1xz8', ""Uridine 5'-phosphorate"", ""5'-Uridylate monophosphate"", 'bmse000280', 'Epitope ID:196258', 'SCHEMBL157644', 'GTPL5125', ""5'-URIDYLIC ACID [MI]"", 'DTXSID20883211', 'DJJCXFVJDGTHFX-XVFCMESISA-N', 'Uridine mono(dihydrogen phosphate)', 'URIDINE PHOSPHATE [WHO-DD]', 'BDBM50398699', 's9451', 'AKOS016009839', 'DB03685', 'NCGC00163325-01', 'AC-32138', 'AS-56739', 'BP-58611', 'HY-101981', 'CS-0022391', 'Uridine, mono(dihydrogen phosphate) (ester)', 'C00105', 'F20483', 'Uridine 5 inverted exclamation marka-monophosphate', 'W-105350', 'W-203212', 'Q27074278', '954D2AA9-0360-4F63-A7BF-63254220F1F3', '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', 'UMP(2-)', '3387-36-8', 'UMP dianion', '2qaf', '2qcd', '2qcn', '3bar', '3dxg', ""5'-uridylate"", '2j4k', '2zz6', '3ex3', ""5'-O-phosphonatouridine"", ""uridine 5'-monophosphate(2-)"", 'CHEBI:57865', 'DTXSID701311928', 'Uridine monophosphate disodium salt', '5a(2)-Uridylic acid, ion(2-)', 'A832094', 'Q27125012', '[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate', '[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate', '5690-54-0', ""Uridine 5'-monophosphate disodium salt"", '3106-18-1', 'Sodium ((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogenphosphate', 'CID 23676677', ""Sodium 5'-O-(hydroxyphosphinato)uridine"", 'sodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate', 'sodium [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate', 'C9H12N2NaO9P', 'SCHEMBL3090916', 'CHEMBL1627073', 'MFCD00273231', 'AKOS025405218', 'AS-62133', 'C74595', 'Sodium((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylhydrogenphosphate', ""Uridine 5'-monophosphate"", ""Uridine 5'-monophosphate disodium salt"", '3387-36-8']"	324.035867	-0.9351200000000004	negative	mcebio	pluskal_mce_1D2_A20_id
QRTYTQTVJQUCEP-UHFFFAOYSA-N	QRTYTQTVJQUCEP	OCC1(O)COc2c(ccc(O)c2)-c2cc(O)c(O)cc2C1	OCC1(O)COc2c(ccc(O)c2)-c2cc(O)c(O)cc2C1	Protosappanin B	['Protosappanin B', '102036-29-3', '(-)-Protosappanin B', '(7S,12aS)-7,8-Dihydro-7-(hydroxymethyl)-6H-dibenz[b,d]oxocin-3,7,10,11-tetrol', '6H-Dibenz[b,d]oxocin-3,7,10,11-tetrol, 7,8-dihydro-7-(hydroxymethyl)-, (7S,12aS)-', 'ProtosappaninB', 'Protosappanin-B', 'FT-0689654', 'SCHEMBL164076', '(7S)-3,7,10,11-Tetrahydroxy-7,8-dihydro-6H-dibenzo[b,d]oxocin-7-methanol', 'DTXSID401317139', 'MFCD20527297', 'AS-79972', 'A896916', '(10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol', '10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol', 'Protosappanin B', 'Protosappanin B', '102036-29-3']	304.094688	-1.1556699999999998	negative	mcebio	pluskal_mce_1D2_A20_id
QRJJEGAJXVEBNE-HKOYGPOVSA-N	QRJJEGAJXVEBNE	Clc1cc(Cl)c(CON=C(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1cc(Cl)c(CO/N=C(\Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	oxiconazole	"['oxiconazole', '64211-45-6', 'Oxiconazol', 'Oxiconazolum', 'Oxiconazol [INN-Spanish]', 'Oxiconazolum [INN-Latin]', 'CHEBI:7825', 'Oxizole', 'Oxiconazole (INN)', 'UNII-C668Q9I33J', 'C668Q9I33J', ""2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-(O-(2,4-dichlorobenzyl)oxime)"", ""2',4'-Dichlor-O-(2,4-dichlorbenzyl)-2-(1-imidazolyl)-(Z)-acetophenonoxim"", 'oxyconazole', 'DTXSID8040690', 'Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-((2,4-dichlorophenyl)methyl)oxime, (Z)-', 'OXICONAZOLE [INN]', 'Oxiconazol (INN-Spanish)', 'Oxiconazolum (INN-Latin)', 'Oxiconazole [INN:BAN]', '(Z)-1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine', '(E)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-one O-(2,4-dichlorobenzyl) oxime', ""2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-[O-(2,4-dichlorobenzyl)oxime]"", '(1Z)-N-((2,4-dichlorobenzyl)oxy)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine', '(1Z)-N-[(2,4-dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine', 'OXICONAZOLE [MI]', 'OXICONAZOLE [VANDF]', 'CHEMBL1262', 'SCHEMBL34519', 'BSPBio_003582', 'OXICONAZOLE [WHO-DD]', 'BIDD:GT0685', 'Oxiconazole Related Compound A', 'SCHEMBL4540297', 'DTXCID6020690', 'CHEBI:94548', 'HY-B1324A', 'D01AC11', 'G01AF17', 'HMS2090F15', 'AMY32552', 'BDBM50051844', 'AKOS015906762', 'DB00239', 'NCGC00177980-01', 'NCGC00177980-07', '76472-50-9', 'AC-12722', 'SBI-0206749.P001', 'CS-0013718', 'C08074', 'D08313', 'AB01275511-01', 'AB01275511_02', 'EN300-22411577', 'BRD-K56104152-008-02-5', 'BRD-K56104152-008-03-3', '(Z)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine', '1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanone O-(2,4-dichlorobenzyl)oxime', '64211-46-7', 'Oxiconazole nitrate', 'Oxistat', 'Myfungar', 'Oceral', 'Sgd 301-76', 'ST 813', 'Ro 13-8996', 'EINECS 264-730-3', 'ST-813', 'RO-13-8996', 'NSC-758958', 'SGD-301-76', 'RQ8UL4C17S', ""2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-(O-(2,4-dichlorobenzyl)oxime), mononitrate"", 'CHEBI:7826', 'DTXSID2045943', '(Z)-1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanone O-(2,4-dichlorobenzyl) oxime nitrate', 'Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-((2,4-dichlorophenyl)methyl)oxime, (Z)-, mononitrate', 'NCGC00095170-01', 'Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-,O-[(2,4-dichlorophenyl)methyl]oxime, (1Z)-, mononitrate', 'DTXCID0025943', 'CAS-64211-46-7', 'Oxiconazole nitrate [USAN:JAN]', 'SR-05000002005', 'UNII-RQ8UL4C17S', 'Okinazole', 'Oxiconazole mono-nitrate (Z)-isomer', 'Oxistat (TN)', 'Oxiconazole nitrate- Bio-X', ""2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-(o-(2,4-dichlorobenzyl))oxime nitrate"", 'MLS001424103', 'SCHEMBL153416', 'SCHEMBL153417', 'SPECTRUM1505330', 'Sgd-30176', 'CHEMBL1200836', 'OXICONAZOLE NITRATE [MI]', 'Oxiconazole nitrate (JAN/USAN)', 'OXICONAZOLE NITRATE [JAN]', 'HMS1922D18', 'HMS2093B21', 'HMS3714A13', 'OXICONAZOLE NITRATE [USAN]', 'Pharmakon1600-01505330', 'HY-B1324', 'OXICONAZOLE NITRATE [MART.]', 'Tox21_111467', 'CCG-40020', 'MFCD01727545', 'NSC758958', 'OXICONAZOLE NITRATE [USP-RS]', 'OXICONAZOLE NITRATE [WHO-DD]', 'AKOS016339564', 'Tox21_111467_1', 'CS-7908', 'KS-5288', 'NSC 758958', 'NCGC00095170-02', 'NCGC00177980-03', 'OXICONAZOLE NITRATE [ORANGE BOOK]', '(Z)-1-(2-(2,4-Dichlorophenyl)-2-(((2,4-dichlorophenyl)oxy)imino)ethyl)-1H-imidazole mononitrate', 'BO164217', 'Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, o-((2,4-dichlorophenyl)methyl)oxime, nitrate, (Z)-', 'SMR000469293', 'Ro-13-8996/001', 'C08075', 'D00885', 'SR-05000002005-1', 'SR-05000002005-2', 'SR-05000002005-3', '(Z)-1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-yl-ethanimine', ""2',4'-dichloro-2-imidazol-1-ylacetophenone (Z)-[OO-(2,4-dichlorobenzyl)oxime] mononitrate"", '(1Z)-N-[(2,4-dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine nitrate', '1-[(2Z)-2-{[(2,4-dichlorobenzyl)oxy]imino}-2-(2,4-dichlorophenyl)ethyl]-1H-imidazol-3-ium nitrate', 'oxiconazole', 'Oxiconazole nitrate', '64211-46-7']"	426.981273	6.008380000000003	positive	mcebio	pluskal_mce_1D2_A20_id
LOUPRKONTZGTKE-WZBLMQSHSA-N	LOUPRKONTZGTKE	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1c2cc(OC)ccc2ncc1	Quinine	"['Quinine', '130-95-0', 'Chinin', 'Chinine', '(-)-Quinine', ""6'-Methoxycinchonidine"", '(8S,9R)-Quinine', 'Quinine anhydrous', '(R)-(-)-quinine', 'chininum', 'quinina', 'Qualaquin', 'Quinine, Anhydrous', '6-Methoxycinchonine', 'Rezquin', 'Chininum purum', 'quinine bisulphate', 'Quinoline alkaloid', ""(8S,9R)-6'-Methoxycinchonan-9-ol"", 'quinine sulfate', ""Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-"", 'CHEBI:15854', ""(8-alpha,9R)-6'-Methoxycinchonan-9-ol"", 'UNII-A7V27PHC7A', 'A7V27PHC7A', 'Aflukin', 'NSC 192949', 'CCRIS 5755', 'Coco-Quinine', '(R)-(-)-Quinine, 6-methoxycinchonidine', 'DTXSID0044280', 'HSDB 2501', 'EINECS 205-003-2', 'MFCD00198096', 'NSC-192949', 'Quinine sulphate', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol', 'WR297608', ""(9R)-6'-methoxy-8alpha-cinchonan-9-ol"", '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 6'-methoxy-"", ""6'-Methoxycinchonan-9-ol"", 'DTXCID60819897', 'EC 205-003-2', 'GNF-Pf-506', 'NSC192949', '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol', '2-Quinuclidinemethanol, alpha-(6-methoxy-4-quinolyl)-5-vinyl-', 'NSC 5362', 'QUININE (MART.)', 'QUININE [MART.]', 'Quinine, tannate', '(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', 'Chinin [German]', ""Cinchonan-9-ol, 6'-methoxy-, (8-alpha,9R)-"", '72402-53-0', 'Quinineanhydrous', 'Kinder Quinina', '(1R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]-oct-2-yl](6-methoxyquinolin-4-yl)methanol', 'CAS-130-95-0', ""6'-Methoxycinchonine"", 'NSC667852', 'Quinine [BAN:NF]', 'CHEMBL170', 'Quinine tannate [USP]', ""Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-"", 'UNII-26MX5YAL2R', 'Quinsan', ""Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-"", '(-)quinine', 'NCGC00166281-01', 'QI9', 'EINECS 215-805-4', 'NSC5362', 'Dentojel (*Bisulfate heptathydrate*)', 'Biquinate (*Bisulfate heptathydrate*)', 'Quinine, 90%', ""(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol"", 'Quine (*2:1 Sulfate salt*, dihydrate)', 'QUININE [VANDF]', 'QUININE [HSDB]', 'QUININE [INCI]', ""(8.alpha.,9R)-6'-Methoxycinchonan-9-ol"", 'Quinamm (*2:1 Sulfate salt*), dihydrate', 'Quinsan (*2:1 Sulfate salt*), dihydrate', 'QUININE [MI]', 'QUININE [WHO-DD]', 'Epitope ID:131786', 'SCHEMBL27031', 'CHININUM PURUM [HPUS]', 'GTPL2510', 'alpha-(6-Methoxy-4-quinoyl)-5-vinyl-2-quinclidinemethanol', ""Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-, sulfate"", 'HMS2089E05', 'STR03990', 'Tox21_112389', 'BDBM50367247', 's4495', 'AKOS017343662', 'Tox21_112389_1', 'DB00468', 'NCGC00274071-01', 'NS00002397', 'EN300-258513', 'O12066', 'AB00375052-11', 'AB00375052-12', 'AB00375052_13', 'Q189522', 'Quinine, certified reference material, TraceCERT(R)', 'BRD-K07940445-003-01-2', 'Q27166273', 'Z2235811384', '(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-4-quinolinyl)methanol', '(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanol', 'Quinine, suitable for fluorescence, anhydrous, >=98.0% (dried material, NT)', '(R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', '(R)-[(4S,5R,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol', 'ACT08125', '(alphaR)-alpha-[(4S)-5beta-Vinyl-1-azabicyclo[2.2.2]octane-2alpha-yl]-6-methoxyquinoline-4-methanol', '6119-47-7', 'Quinine (hydrochloride dihydrate)', 'Quinine hydrochloride dihydrate', 'Quinine monohydrochloride dihydrate', 'Quinine HCl Dihydrate', 'Quinine monohydrochloride', 'DTXSID2047694', ""Cinchonan-9-ol, 6'-methoxy-, monohydrochloride, dihydrate, (8a,9R)-"", '711S8Y0T33', '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride', 'Chininum muriaticum', '(R)-(5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride', 'Quinine hydrochloride hydrate', 'FEMA NO. 2976, DIHYDRATE-', 'UNII-711S8Y0T33', 'CHEMBL3706390', 'Quinine hydrochloride [JAN:NF]', 'HY-B0433A', 'Quinidine Hydrochloride Dihydrate', 'DTXCID90819921', 'CHININUM MURIATICUM [HPUS]', 'QUININE HYDROCHLORIDE [FCC]', '(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol hydrochloride dihydrate', '(-)-Quinine hydrochloride dihydrate', 'Tox21_303565', 'MFCD00151248', 'QUININE HYDROCHLORIDE [MART.]', 'AKOS025310495', 'QUININE HYDROCHLORIDE [WHO-IP]', 'CCG-268615', 'NCGC00257303-01', 'Quinine monohydrochloride dihydrate, 90%', 'QUININE MONOHYDROCHLORIDE DIHYRATE', 'CAS-6119-47-7', 'QUININE HYDROCHLORIDE HYDRATE [JAN]', 'QUININE HYDROCHLORIDE [EP MONOGRAPH]', 'QUININE HYDROCHLORIDE DIHYDRATE [MI]', 'QUININI HYDROCHLORIDUM [WHO-IP LATIN]', 'S2502', 'D95104', 'QUININE HYDROCHLORIDE DIHYDRATE [MART.]', 'QUININE HYDROCHLORIDE DIHYDRATE [USP-RS]', 'QUININE HYDROCHLORIDE DIHYDRATE [WHO-DD]', 'Quinine monohydrochloride dihydrate, >=95%, FG', 'Quinine hydrochloride dihydrate, analytical standard', 'Q27265906', 'Quinine hydrochloride dihydrate, tested according to Ph.Eur.', 'Quinine monohydrochloride dihydrate, Vetec(TM) reagent grade, 88%', ""(8.ALPHA.,9R)-6'-METHOXYCINCHONAN-9-OL HYDROCHLORIDE DIHYDRATE"", 'Quinine hydrochloride dihydrate, BioReagent, suitable for fluorescence, >=98.0% (NT)', 'Quinine hydrochloride dihydrate, United States Pharmacopeia (USP) Reference Standard', '(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanolhydrochloridedihydrate', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol hydrochloride dihydrate', 'Quinine', 'Quinine (hydrochloride dihydrate)', '6119-47-7']"	324.183778	2.22766	positive	mcebio	pluskal_mce_1D2_A20_id
ADEBPBSSDYVVLD-UHFFFAOYSA-N	ADEBPBSSDYVVLD	COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1	COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1	donepezil	['donepezil', '120014-06-4', 'Aricept', '2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one', 'donepezilo', 'Donaz', 'donepezilum', 'Domepezil', 'HSDB 7743', '2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one', 'UNII-8SSC91326P', '142057-79-2', 'CHEBI:53289', '8SSC91326P', 'CHEMBL502', 'D-797', 'DTXSID8048317', 'Donepezil (INN)', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-', 'D797', 'DONEPEZIL [INN]', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-', '2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1h-inden-1-one', 'Donepezil [INN:BAN]', '(+/-)-2-((1-BENZYL-4-PIPERIDYL)METHYL)-5,6-DIMETHOXY-1-INDANONE', '(RS)-2-[(1-BENZYL-4-PIPERIDYL)METHYL]-5,6-DIMETHOXYINDAN-1-ONE', '1H-Inden-1-one,2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-,(2S)-', '2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-1h-inden-1-one', '5,6-DIMETHOXY-2-((1-(PHENYLMETHYL)-4-PIPERIDINYL)METHYL)-2,3-DIHYDRO-1H-INDEN-1-ONE', 'NSC 737535', 'NSC 758882', '142057-80-5', 'NCGC00167537-01', '(S)-E2020 (free base)', '2-((1-benzyl-4-piperidyl)methyl)-5,6-dimethoxy-2,3-dihydroinden-1-one', 'donepezil hydrochlorid', 'Donaz (TN)', 'Spectrum_001664', 'DONEPEZIL [JAN]', 'DONEPEZIL [MI]', 'DONEPEZIL [HSDB]', 'Spectrum5_001662', 'DONEPEZIL [VANDF]', 'DONEPEZIL [WHO-DD]', 'SCHEMBL2149', 'Oprea1_188452', 'KBioSS_002144', 'BDBM8960', 'GTPL6599', 'SCHEMBL8265876', 'DTXCID0028292', 'KBio2_002144', 'KBio2_004712', 'KBio2_007280', 'AMY8939', 'N06DA02', 'CHEBI:145499', 'BCPP000253', 'HMS3886M11', 'BCP07590', 'MFCD00912833', 's5073', 'AKOS000277311', 'AKOS016842349', 'AC-6969', 'BCP9000622', 'CCG-268401', 'DB00843', 'MRF-0000323', 'HY-14566', 'SBI-0206789.P001', 'FT-0601545', 'NS00008580', 'D07869', 'EN300-267872', 'AB00640013-07', 'AB00640013-08', 'AB00640013_09', 'AB00640013_10', 'Q415081', 'Q-100098', 'BRD-A49160188-003-04-4', 'Z1741977105', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one', '(+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-indan-1-one', '2-[(1-benzyl-4-piperidyl)methyl]- 5,6-dimethoxy-2,3-dihydroinden-1-one', '2,3-dihydro-5,6-dimethoxy-2 [[1-(phenyl methyl)-4-piperidinyl]methyl]-1H-inden-1-one', '2,3-dihydro-5,6-dimethoxy-2[[1-(phenyl methyl)-4-piperidinyl]methyl]-1H-inden-1-one', '5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one', 'Donepezil; 2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one; 1-Benzyl-4-[(5,6-dimethoxy-1-oxoindan-2-yl)methyl]piperidine; (+/-)-E 2020', 'STK003905', '120011-70-3', 'Donepezil (Hydrochloride)', 'Donepezil hydrochloride', 'Donepezil HCl', 'BNAG', '110119-84-1', '2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrochloride', 'Donepezil, HCl', 'E2020', 'donepezilhcl', 'E-2020', 'Aricept ODT', 'E 2020', 'ADLARITY', '2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one hydrochloride', 'NSC-737535', 'NSC-758882', 'CHEMBL1678', '3O2T2PJ89D', 'DTXSID0046698', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride', '120011-70-3 (HCl)', 'E2020;E-2020', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-, hydrochloride (1:1)', 'DTXCID8026698', 'Eranz', '2-(1-Benzyl-4-piperidylmethyl)-5,6-dimethoxy-1-indanone Hydrochloride', '2-(1-Benzyl-piperidin-4-ylmethyl)-5,6-dimethoxy-indan-1-one hydrochloride', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrochloride', 'E 2020 (pharmaceutical)', 'SMR000449292', 'CAS-120011-70-3', 'Donepezil hydrochloride [USAN]', 'C24H29NO3.HCl', 'UNII-3O2T2PJ89D', 'Memorit', 'Memac', 'Aricept Evess', 'Donepezil,HCl', 'Aricept D', '(+/-)-2-((1-BENZYL-4-PIPERIDYL)METHYL)-5,6-DIMETHOXY-1-INDANONE HYDROCHLORIDE', '(+/-)-2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-1-indanone hydrochloride', 'Aricept (TN)', 'Donepezil hydrochloride [USAN:USP]', 'donepezil, hydrochloride', '1-Benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hcl', 'Donepezil HCl (Aricept)', 'Donepezil HCl - Bio-X', 'SCHEMBL1815', 'Donepezil hydrochloride,(S)', 'MLS000758276', 'MLS001401387', 'CHEBI:4696', 'Pharmakon1600-01504403', 'ACT02683', 'AMY40527', 'BCP02205', 'BCP24884', 'HY-B0034', 'DONEPEZIL HYDROCHLORIDE [MI]', 'Tox21_112534', 'AC-913', 'Donepezil hydrochloride (JP17/USP)', 'DONEPEZIL HYDROCHLORIDE [JAN]', 'HB2083', 'MFCD00881312', 'NSC737535', 'NSC758882', 's2462', 'AKOS000277343', 'AKOS016340656', 'Tox21_112534_1', 'CCG-101043', 'CCG-213309', 'CS-0863', 'DONEPEZIL HYDROCHLORIDE [MART.]', 'DONEPEZIL HYDROCHLORIDE [VANDF]', 'KS-1051', 'NC00293', '(+-)-2-((1-Benzyl-4-piperidyl)methyl)-5,6-dimethoxy-1-indanone hydrochloride', 'DONEPEZIL HYDROCHLORIDE [USP-RS]', 'DONEPEZIL HYDROCHLORIDE [WHO-DD]', 'NCGC00167537-02', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-, hydrochloride', 'BD164380', 'D4099', 'DONEPEZIL HYDROCHLORIDE [ORANGE BOOK]', 'FT-0602354', 'FT-0625589', 'DONEPEZIL HYDROCHLORIDE [EP MONOGRAPH]', 'D00670', 'DONEPEZIL HYDROCHLORIDE [USP MONOGRAPH]', 'E-2022', 'EN300-269733', 'NAMZARIC COMPONENT DONEPEZIL HYDROCHLORIDE', 'A804411', 'DONEPEZIL HYDROCHLORIDE COMPONENT OF NAMZARIC', 'Donepezil hydrochloride monohydrate, >=98% (HPLC)', 'Q-100096', 'Q-201040', 'Q27106438', 'Donepezil Hydrochloride 1.0 mg/ml in Methanol (as free base)', '2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-1h-inden-1-one hcl', '2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]-1H-inden-1-one', '(+-)-2,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one hydrochloride', '2-((1-benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1h-inden-1-one hydrochloride 120014-06-', 'donepezil', 'Donepezil (Hydrochloride)', '120011-70-3']	379.214744	3.2721500000000017	positive	mcebio	pluskal_mce_1D2_A20_id
BQAVZGJJQFJSMW-UHFFFAOYSA-N	BQAVZGJJQFJSMW	FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12	FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12	1254977-87-1	['1254977-87-1', 'JNJ-42153605', '3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine', 'JNJ 42153605', 'CHEMBL2179319', 'BQAVZGJJQFJSMW-UHFFFAOYSA-N', 'JNJ42153605', 'SCHEMBL748143', 'GTPL6317', 'BCP28688', 'EX-A1446', 'BDBM50399088', 'AKOS037515514', 'CS-6317', 'AC-36090', 'BS-14841', 'HY-18162', 'S6618', 'D80693', '1-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-phenylpiperidine', 'A14330', '3-(Cyclopropylmethyl)-7-(4-phenylpiperidino)-8-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyridine', '1254977-87-1', 'JNJ-42153605', '1254977-87-1']	400.187481	4.325650000000003	positive	mcebio	pluskal_mce_1D2_A20_id
PGRHXDWITVMQBC-UHFFFAOYSA-N	PGRHXDWITVMQBC	CC(=O)C1C(=O)C=C(C)OC1=O	CC(=O)C1C(=O)C=C(C)OC1=O	DEHYDROACETIC ACID	['DEHYDROACETIC ACID', '520-45-6', '3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione', 'Methylacetopyronone', 'Biocide 470F', '2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-', 'Acetic acid, dehydro-', '3-Acetyl-6-methyl-2,4-pyrandione', '3-acetyl-6-methylpyran-2,4-dione', '16807-48-0', '3-Acetyl-6-methyl-pyran-2,4-dione', 'DTXSID6020014', '3-Acetyl-6-methylpyrandione-2,4', 'NSC-8770', '3-acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione', 'MFCD00066709', '2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid, .delta.-lactone', 'Dehydroacetic acid [ISO]', 'DTXCID9014', 'SCHEMBL17787', 'PGRHXDWITVMQBC-UHFFFAOYSA-', 'NSC8770', 'CHEBI:137426', '4-Hexenoic acid, .delta.-lactone', 'HMS3264K05', 'Pharmakon1600-01301016', 'HY-B1211', '2H-Pyran-2, 3-acetyl-6-methyl-', 'Tox21_302764', 'WLN: T6OV DV CHJ CV1 F1', 'NSC760135', 'Dehydroacetic acid, >=98.0% (T)', 'AKOS000119576', 'AKOS016038058', 'CCG-213725', 'CS-4810', 'NSC-760135', '3-acetyl-6-methyl-3H-pyran-2,4-dione', 'NCGC00256469-01', '3-Acetyl-6-methyl-2,4(3H)-pyrandione', 'AC-10441', 'CAS-520-45-6', 'DS-15291', 'SY012826', 'D0039', 'FT-0624496', 'NS00003021', '3-Acetyl-6-Methyldihydropyrandione-2,4(3H)', 'EN300-20186', '3-Acetyl-6-methyl-2,3-dihydropyran-2,4-dione', 'AB01510434_02', 'AH-034/32463001', 'SR-01000389026', 'Dehydroacetic acid 1000 microg/mL in Ethyl acetate', 'SR-01000389026-1', 'Q63088091', '3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione, enol form', '3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione, ion(1-)', 'F0191-0260', '4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, .delta.-lactone', 'Dehydroacetic acid, United States Pharmacopeia (USP) Reference Standard', 'Dehydroacetic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3', '2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid delta-lactone', 'BBL013155', 'STL163953', 'DEHYDROACETIC ACID', 'Dehydroacetic acid', '520-45-6']	168.042259	0.2213	missing	mcebio	pluskal_mce_1D2_A20_id
VQOCBFYUDSBDCZ-UHFFFAOYSA-N	VQOCBFYUDSBDCZ	CCc1c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1	CCc1c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1	TM38837	['TM38837', '1253641-65-4', 'TM-38837', 'TM388371253641-65-4', '1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide', 'CHEMBL3341897', 'compound 8', 'VQOCBFYUDSBDCZ-UHFFFAOYSA-N', 'GTPL8705', 'SCHEMBL16127787', 'AMY9051', 'DTXSID301018782', 'BCP24151', 'EX-A6357', 'BDBM50044129', 'AKOS030525391', 'MS-30755', 'HY-112340', 'CS-0045262', 'TM 38837; TM-38837', 'Q7670627', '1-(2,4-Dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-5-(5-((4-(trifluoromethyl)phenyl)ethynyl)thiophen-2-yl)-1H-pyrazole-3-carboxamide', 'DA-48538', 'N-Piperidino-1-(2,4-dichlorophenyl)-4-ethyl-5-[5-[4-(trifluoromethyl)phenylethynyl]-2-thienyl]-1H-pyrazole-3-carboxamide', 'TM38837', 'TM38837', '1253641-65-4']	616.107822	7.175720000000005	positive	mcebio	pluskal_mce_1D2_A21_id
ZGRDYKFVDCFJCZ-UHFFFAOYSA-N	ZGRDYKFVDCFJCZ	CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1	CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1	AZD-8835	['AZD-8835', '1620576-64-8', 'AZD8835', 'AZD 8835', '1-(4-(5-(5-Amino-6-(5-(tert-butyl)-1,3,4-oxadiazol-2-yl)pyrazin-2-yl)-1-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl)-3-hydroxypropan-1-one', 'AZD 8835 [WHO-DD]', '8B97A88D35', '1-Propanone, 1-[4-[5-[5-amino-6-[5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2-yl]-2-pyrazinyl]-1-ethyl-1H-1,2,4-triazol-3-yl]-1-piperidinyl]-3-hydroxy-', '1-(4-{5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-hydroxypropan-1-one', '1-Propanone, 1-(4-(5-(5-amino-6-(5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2-yl)-2-pyrazinyl)-1-ethyl-1H-1,2,4-triazol-3-yl)-1-piperidinyl)-3-hydroxy-', '1-(4-(5-(5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl)-1-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl)-3-hydroxypropan-1-one', 'compound 25 [PMID: 26475521]', 'GTPL8915', 'CHEMBL3894518', 'SCHEMBL15877923', 'UNII-8B97A88D35', 'ZGRDYKFVDCFJCZ-UHFFFAOYSA-N', 'BDBM185362', 'AZD8835?', 'BCP20347', 'EX-A2295', 'NSC786099', 's7966', 'AKOS027338670', 'CCG-269444', 'CS-4984', 'NSC-786099', 'NCGC00484075-01', 'AC-32648', 'HY-12869', 'MS-28682', 'US9156831, 3', 'Q27074810', 'Z2327409009', '1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-hydroxypropan-1-one', 'A16352', '1-[4-[5-[5-amino-6-[5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2-yl]-2-', 'AZD-8835', 'AZD-8835', '1620576-64-8']	469.254986	0.5230300000000017	positive	mcebio	pluskal_mce_1D2_A21_id
TWFZGCMQGLPBSX-UHFFFAOYSA-N	TWFZGCMQGLPBSX	COC(=O)Nc1nc2ccccc2[nH]1	COC(=O)Nc1nc2ccccc2[nH]1	Carbendazim	['Carbendazim', '10605-21-7', 'Carbendazole', 'Bavistin', 'Mecarzole', 'Thicoper', 'Carbendazime', 'Bavistan', 'Carbendazol', 'Derosal', 'Funaben', 'Medamine', 'Carbendazym', 'Equitdazin', 'Garbenda', 'Kemdazin', 'Supercarb', 'Agrizim', 'Battal', 'Bengard', 'Bitosen', 'Custos', 'Delsene', 'Karben', 'Kolfugo', 'Stempor', 'BMK (fungicide)', 'Methyl 2-benzimidazolecarbamate', 'Myco', 'Methyl benzimidazol-2-ylcarbamate', 'Bavistin 3460', 'carbendazine', 'Falicarben', 'Fungisol', 'Pillarstin', 'Triticol', 'Stein', 'Spin', 'Bercema-Bitosen', 'Kolfugo Extra', 'methyl N-(1H-benzimidazol-2-yl)carbamate', 'Preventol BCM', 'Antibac MF', 'Carben VL', 'Funaben 3', 'BCM (fungicide)', 'Carbamic acid, 1H-benzimidazol-2-yl-, methyl ester', 'Mercarzole', 'Jkatein', 'methyl 1H-benzo[d]imidazol-2-ylcarbamate', 'Funaben 50', 'Benzimidazolecarbamic', 'IPO Y', '2-MBC', 'Methyl benzimidazolylcarbamate', 'Preparation G 665', 'METHYL 1H-BENZIMIDAZOL-2-YLCARBAMATE', 'A 118 (pesticide)', 'carbendazin', 'carbendazyme', 'mekarzole', '2-(Methoxycarbamoyl)benzimidazole', 'Lignasan', '2-(Carbomethoxyamino)benzimidazole', 'Kolfugo 25 FW', 'Methyl 1H-benzimidazole-2-carbamate', '1H-Benzimidazole-2-carbamic acid, methyl ester', '2-(Methoxycarbonylamino)-benzimidazole', 'BAS 67054F', '2-(Methoxycarbonylamino)benzimidazole', '2-Benzimidazolecarbamic acid, methyl ester', 'Bavistine', 'Derroprene', 'Jkstein', 'Zhiweiling', 'Methyl N-2-benzimidazolecarbamate', '1H-Benzimidazol-2-ylcarbamic acid methyl ester', 'BAS-3460', 'CTR 6669', 'Bavistin FL', 'EK 578', 'HOE 17411', 'CCRIS 1553', 'Spin (pesticide)', 'Benzimidazole-2-carbamic acid, methyl ester', 'Carbendazim [BSI:ISO]', '2-(Methoxy-carbonylamino)-benzimidazol', 'G 665', 'Olgin (fungicide)', 'Bavistin 25SD', 'Bavistin 50SD', 'HSDB 6581', 'BMK (VAN)', 'Delsene 10', 'Derosal 60PM', 'Kolfugo 25FW', 'Methyl benzimidazolecarbamate', 'IPO-1250', 'U 32104', 'BA 67054F', 'Fungoxan', 'methyl 2-benzimidazil carbamate', 'Protek', 'Sarfun', 'Subeej', 'Methyl 2-benzimidazolylcarbamate', 'methyl-2-benzimidazole carbamate', 'methylbenzimidazole-2-ylcarbamate', 'BAS 3460F', 'Benzimidazole carbamate de methyle', 'benzimidazolecarbamate methyl ester', 'BAS 3460 F', 'Carbendazim D3', 'IPO 1250', 'methoxybenzimidazole-2-carbamic acid', 'Karben flo Stefes', 'BMK', 'EINECS 234-232-0', 'Karben Stefes Flo', 'methyl-N-(2-benzimidazolyl)carbamate', 'BAS-67054', 'FB-642', 'EPA Pesticide Chemical Code 115001', 'EPA Pesticide Chemical Code 128872', 'NSC 109874', 'NSC-109874', 'UNII-H75J14AA89', '1H-Benzimidazol-2-ylcarbamic acid, methyl ester', '2-[(Methoxycarbonyl)amino]benzimidazole', '2-Methyl benzimidazolecarbamate', 'CHEBI:3392', '2-benzimidazolecarbamic acid methyl ester', '105268-95-9', 'DTXSID4024729', 'U-32.104', 'Methyl 1H-benzimidazolylcarbamate', 'BAS-67054F', 'H75J14AA89', '2-(Methoxycarboxamido)benzimidazole', 'A 118', 'BAS 3460', 'CTR-6669', 'EK-578', 'Carbamic acid, N-1H-benzimidazol-2-yl-, methyl ester', 'CHEMBL70971', 'MLS002701961', 'DTXCID004729', 'Methyl 1H-benzimidazol-2-ylcarbamate (9CI)', 'methyl N-(1H-1,3-benzodiazol-2-yl)carbamate', '2-(Methoxy-carbonylamino)-benzimidazol [German]', 'Carbamic acid, 1H-benzimidazolyl-, methyl ester', '1H-Benzimidazol-2-yl-carbamic acid, methyl ester', 'HOE-17411', 'NSC109874', '37953-07-4', '2-Bezimidazolecarbamic acid methyl ester', 'A118', 'METHYL N-1H-BENZIMIDAZOL-2-YLCARBAMATE', '39413-19-9', 'MBC (VAN)', 'Carbendazim 100 microg/mL in Methanol', 'Carbendazime [ISO-French]', 'Carbamic acid, N-1H-benzimidazol-2-yl-, methyl ester;Methyl 1H-benzo[d]imidazol-2-ylcarbamate', 'Carbendazim (MBC)', 'Carbendazim [ISO]', 'CAS-10605-21-7', 'ALBENDAZOLE IMPURITY E (EP IMPURITY)', 'ALBENDAZOLE IMPURITY E [EP IMPURITY]', '2-((METHOXYCARBONYL)AMINO)BENZIMIDAZOLE', '2-(Methoxy-carbonylamino)-benzimidazol (GERMAN)', 'FB642', 'RCRA waste no. U372', 'carb', 'Carbenzadime', 'Carbate', 'Cekudazim', 'Benzimidazole carbamate de methyle [French]', 'Benomyl metabolite', 'Carbendazol, JMAF', 'Tripart defensor FL', 'N-benzimidazol-2-ylmethoxycarboxamide', 'Carbendazim, 97%', 'MCAB', 'Turfclear (Salt/Mix)', 'BMC?', 'CARBENDAZIM [MI]', 'ChemDivAM_000201', 'ChemDiv1_000052', 'CARBENDAZIM [HSDB]', 'Methyl benzimidazolycarbamate', 'SCHEMBL21051', 'CARBENDAZIM [WHO-DD]', 'N-1H-Benzimidazol-2-yl-carbamic Acid Methyl Ester', 'BIDD:ER0282', 'methyl-2-benzimidazolecarbamate', 'methoxycarbonylaminobenzimidazole', 'Carbendazim, analytical standard', 'N-2-(benzimidazolyl) carbamate', '2-carbomethoxyamino-benzimidazole', 'methyl benzimidazole-2-carbamate', 'SCHEMBL19926051', 'HMS587C08', 'methyl 2-benzimidazolyl-carbamate', 'methyl benzimidazole-2-ylcarbamate', 'KID PEST PROJECT (CARBENDAZIM) (SEE ALSO CARBENDAZIM)', 'methyl benzimidazol-2-yl carbamate', 'AMY22465', 'Methyl bendimidazole-2-yl-carbamate', 'methyl benzimidazole-2-yl carbamate', 'Methyl-alpha-benzimidazole Carbamate', 'Tox21_202295', 'Tox21_300478', '2-(carbomethoxy-amino)-benzimidazole', 'BAS 67054', 'BDBM50116313', 'FB 642', 'Methyl 1H-2-benzimidazolecarbaminate', 'Methyl 1H-benzemedazol-2-ylcarbamate', 'Methyl N-benzimidazol-2-yl-carbamate', 'MFCD00055390', 'Carbendazim 50 microg/mL in Methanol', 'N-2-(BENZIMIDAZOLYL)CARBAMATE', 'AKOS002384358', 'methyl-1h-benzimidazol-2-yl carbamate', 'CCG-101273', 'CS-8030', 'DB13009', 'KS-5360', '2-(Methoxy-carbonylamino)-benzimidazole', 'methyl (1h-benzimidazol-2-yl)carbamate', 'USEPA/OPP Pesticide Code: 128872', 'NCGC00090706-01', 'NCGC00090706-02', 'NCGC00090706-03', 'NCGC00090706-04', 'NCGC00254328-01', 'NCGC00259844-01', '2-Benzimidazolecarcamic Acid Methyl Ester', 'AC-10590', 'BP-21318', 'HY-13582', 'NCI60_000240', 'SMR000304463', '1H-Benzimidazol-2-ylcarbamicacidmethylester', 'Methyl 1H-benzimidazol-2-ylcarbamate, 9CI', 'FENBENDAZOLE IMPURITY A [EP IMPURITY]', 'FT-0602933', 'FT-0664246', 'NS00010265', 'S3676', 'Carbendazim, PESTANAL(R), analytical standard', 'E78626', 'EN300-180487', 'A801368', 'AF-962/00515023', 'Q418607', 'SR-01000390861', '(1H-Benzoimidazol-2-yl)-carbamic acid methyl ester', 'J-001536', 'SR-01000390861-1', 'Carbendazim, certified reference material, TraceCERT(R)', 'F0266-0908', 'Z752774256', 'Fenbendazole impurity A, European Pharmacopoeia (EP) Reference Standard', '102040-01-7', '110342-67-1', '212384-28-6', '1h-benzimidazole-2-carbamic acid methyl ester', 'DB-040676', 'Carbendazim', 'Carbendazim', '10605-21-7']	191.069477	0.93217	positive	mcebio	pluskal_mce_1D2_A21_id
FZPYULHBUBXPIG-UHFFFAOYSA-N	FZPYULHBUBXPIG	Cc1c(Nc2c(-c3c4[nH]cnc4ncn3)cccn2)c2c(cc1)c(Nc1cc(OC(F)(F)F)ccc1)ncc2	Cc1c(Nc2c(-c3c4[nH]cnc4ncn3)cccn2)c2c(cc1)c(Nc1cc(OC(F)(F)F)ccc1)ncc2	LUT014	['LUT014', '2274819-46-2', 'LUT-014', 'N5-(3-(7H-Purin-6-yl)pyridin-2-yl)-6-methyl-N1-(3-(trifluoromethoxy)phenyl)isoquinoline-1,5-diamine', 'T4E4I523RY', '6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine', '1,5-Isoquinolinediamine, 6-methyl-N5-(3-(9H-purin-6-yl)-2-pyridinyl)-N1-(3-(trifluoromethoxy)phenyl)-', '1,5-Isoquinolinediamine, 6-methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-N1-[3-(trifluoromethoxy)phenyl]-', 'Lut 014', 'UNII-T4E4I523RY', 'CHEMBL5095249', 'LUT 014 [WHO-DD]', 'LUT-014 [WHO-DD]', 'SCHEMBL22356326', 'SCHEMBL23777552', 'SCHEMBL25430582', 'GTPL11568', 'FZPYULHBUBXPIG-UHFFFAOYSA-N', 'EX-A2985', 'ZQD81946', 'ZB1544', 'AKOS040741980', 'AC-35618', 'MS-29779', 'HY-111940', 'CS-0094163', 'D81245', '6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1, 5-diamine', 'N5-(3-(9H-purin-6-yl)pyridin-2-yl)-6-methyl-N1-(3-(trifluoromethoxy)phenyl)isoquinoline-1,5-diamine', 'MFCD32062738', 'LUT014', 'LUT014', '2274819-46-2']	528.163392	3.3809000000000013	both	mcebio	pluskal_mce_1D2_A21_id
YEDRNPDLVCNIAV-FQEVSTJZSA-N	YEDRNPDLVCNIAV	CC(=O)NCC1CN(c2cc(F)c(OCC3(O)CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4)CC3)cc2)C(=O)O1	CC(=O)NC[C@H]1CN(c2cc(F)c(OCC3(O)CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4)CC3)cc2)C(=O)O1	MCB-3681	['MCB-3681', '790704-42-6', 'UNII-6BMP8F2J00', '6BMP8F2J00', '3-Quinolinecarboxylic acid, 7-(4-((4-((5S)-5-((acetylamino)methyl)-2-oxo-3-oxazolidinyl)-2-fluorophenoxy)methyl)-4-hydroxy-1-piperidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-', '7-(4-((4-((5S)-5-(Acetamidomethyl)-2-oxo-oxazolidin-3-yl)-2-fluoro-phenoxy)methyl)-4-hydroxy-1-piperidyl)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid', '7-[4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxypiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid', 'SCHEMBL702285', 'AKOS040733683', 'MS-30828', 'HY-111902', 'CS-0093577', 'Q27264450', 'MCB-3681', 'MCB-3681', '790704-42-6']	626.21882	2.377530000000001	both	mcebio	pluskal_mce_1D2_A21_id
BVUJMFFRMZRNAT-UHFFFAOYSA-N	BVUJMFFRMZRNAT	Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O	Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O	LML134	['LML134', '1542135-76-1', 'LML-134', '1-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)piperidin-4-yl 4-cyclobutylpiperazine-1-carboxylate', '[1-(1-methyl-6-oxopyridazin-3-yl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate', 'UM4TJY3PCY', 'CHEMBL3700336', 'SCHEMBL15546591', 'BDBM159248', 'LML-134;LML 134', 'BCP32719', 'EX-A3164', 'ZB1601', 'AKOS040759435', 'AC-36342', 'MS-26080', 'HY-128656', 'CS-0096400', 'US9034874, 1.5', '1-PIPERAZINECARBOXYLIC ACID, 4-CYCLOBUTYL-, 1-(1,6-DIHYDRO-1-METHYL-6-OXO-3-PYRIDAZINYL)-4-PIPERIDINYL ESTER', 'LML134', 'LML134', '1542135-76-1']	375.22704	1.5750799999999998	positive	mcebio	pluskal_mce_1D2_A21_id
URUVDCCYSJEGQQ-UHFFFAOYSA-N	URUVDCCYSJEGQQ	O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1	O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1	329198-87-0	['329198-87-0', 'C-178', 'STING inhibitor C-178', 'N-(dibenzo[b,d]furan-3-yl)-5-nitrofuran-2-carboxamide', 'N-(3-Dibenzofuranyl)-5-nitro-2-furancarboxamide', 'N-?(3-?Dibenzofuranyl)-?5-?nitro-2-?furancarboxamide', 'N-dibenzofuran-3-yl-5-nitrofuran-2-carboxamide', 'Oprea1_355995', 'Oprea1_671722', 'CHEMBL5200693', 'SCHEMBL21065360', 'BCP31292', 's6667', 'AKOS000544527', 'BS-17017', 'C 178;C178;STING inhibitor C-178', 'HY-123963', 'CS-0087693', 'D80646', '5-Nitro-furan-2-carboxylic acid dibenzofuran-3-ylamide', '329198-87-0', 'C-178', '329198-87-0']	322.058971	2.666730000000001	negative	mcebio	pluskal_mce_1D2_A21_id
FJNLCHNQVJVCPY-UHFFFAOYSA-N	FJNLCHNQVJVCPY	CCCNc1nc(NCCC)nc(N(C)OC)n1	CCCNc1nc(NCCC)nc(N(C)OC)n1	GAL-021	['GAL-021', '1380341-99-0', 'GAL021', '4RZ4OGT40Z', 'GAL 021', '2-N-methoxy-2-N-methyl-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine', '6-(Methoxy(methyl)amino)-N2,N4-dipropyl-1,3,5-triazine-2,4-diamine', '1,3,5-Triazine-2,4,6-triamine, N2-methoxy-N2-methyl-N4,N6-dipropyl-', '2,4-diamine', 'UNII-4RZ4OGT40Z', 'SCHEMBL9105353', 'ENA-001', 'FJNLCHNQVJVCPY-UHFFFAOYSA-N', 'DTXSID601031220', 'BCP20772', 'EX-A2726', 'AKOS030629509', 'CS-6340', 'MS-23587', 'HY-101422', 'Q20707338', 'C000593146', '6-(Methoxy(methyl)amino)-N2,N4-dipropyl-1,3,5-triazine-', 'N-(4,6-Bis(propylamino)-1,3,5-triazin-2-yl)-N,O-dimethylhydroxylamine', 'N-(4,6-Bis-n-propylamino-[1,3,5]triazin-2-yl)-N,O-dimethyl-hydroxylamine', 'N-(4,6-bis-n-propylamino [1,3,5]triazine-2-yl)-N,O-dimethyl-hydroxylamine', 'N-(4,6-Bis-n-propylamino-[1,3,5]-triazin-2-yl)-N,O-dimethyl-hydroxylamine', 'GAL-021', 'GAL-021', '1380341-99-0']	254.185509	0.3711700000000002	positive	mcebio	pluskal_mce_1D2_A21_id
LQVXSNNAFNGRAH-QHCPKHFHSA-N	LQVXSNNAFNGRAH	CC1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1	C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1	BMS-754807	['BMS-754807', '1001350-96-4', 'BMS 754807', 'BMS754807', 'UNII-W9E3353E8J', 'CHEMBL575448', 'W9E3353E8J', '(S)-1-(4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide', 'CHEBI:88339', '(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide', '1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-prolinamide', '(2S)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide', '(S)-1-(4-((5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO)PYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)-N-(6-FLUOROPYRIDIN-3-YL)-2-METHYLPYRROLIDINE-2-CARBOXAMIDE.', '2-Pyrrolidinecarboxamide, 1-(4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrrolo(2,1-f)(1,2,4)triazin-2-yl)-N-(6-fluoro-3-pyridinyl)-2- methyl-, (2S)-', '2-Pyrrolidinecarboxamide, 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methyl-, (2S)-;2-Pyrrolidinecarboxamide, 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methyl-, (2S)-', 'namide', '(2S)-1-[4-[(5-Cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridyl)-2-methyl-pyrrolidine-2-car boxamide', '(S)-1-(4-((5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-2-YL)-N-(6-FLUOROPYRIDIN-3-YL)-2-METHYLPYRROLIDINE-2-CARBOXAMIDE', 'MLS006011175', 'GTPL7952', 'SCHEMBL1810808', 'EX-A711', 'BDBM107000', 'HMS3740K13', 'BCP01926', 'BDBM50299148', 'MFCD18633202', 'NSC758243', 'NSC799364', 's1124', 'BMS 754807 [WHO-DD]', 'AKOS015949394', 'BCP9000431', 'CCG-269352', 'CS-0608', 'DB15399', 'NSC-758243', 'NSC-799364', 'SB21702', 'NCGC00346453-01', 'NCGC00346453-03', 'AC-28421', 'AS-16697', 'HY-10200', 'SMR004702944', 'BMS-754807, >=98% (HPLC)', 'US8592579, 104', 'J-501009', 'W-204348', 'BRD-K13049116-001-02-4', 'BRD-K13049116-001-05-7', 'Q27075369', 'BMS-754807,CAS:1001350-96-4', '(S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrrolo[1,2-f][1,2,4]triazin-2-yl)-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide', '1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli', '1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-prolinamide', '100135-09-9', '2-PYRROLIDINECARBOXAMIDE, 1-(4-((5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-2-YL)-N-(6-FLUORO-3-PYRIDINYL)-2-METHYL-, (2S)-', '(2S)-1-[4-[(5-Cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methyl-2-pyrrolidinecarboxamide', 'BMS-754807', 'BMS-754807', '1001350-96-4']	461.208785	1.8137399999999992	positive	mcebio	pluskal_mce_1D2_A21_id
VCWLZDVWHQVAJU-UHFFFAOYSA-N	VCWLZDVWHQVAJU	C=C1C(=O)OC(CCCCCCCC)C1C(=O)O	C=C1C(=O)OC(CCCCCCCC)C1C(=O)O	218137-86-1	['218137-86-1', 'C75', '4-Methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid', 'C-75', '4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid', 'FAS inhibitor C75', '4-Methylene-2-octyl-5-oxo-tetrahydro-furan-3-carboxylic acid', '8E9A8CTX2H', 'CHEMBL477382', 'MFCD03426157', 'tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic acid', '3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-', 'UNII-8E9A8CTX2H', 'MLS006010729', 'SCHEMBL360509', 'CHEBI:95108', 'CHEBI:191402', 'DTXSID401189534', 'C75;C 75;FAS inhibitor C75', 'BCP09082', 'EX-A3806', 'BDBM50525849', 'NSC764756', 'AKOS015911704', 'C75, >=98% (HPLC), powder', 'CS-3562', 'NSC-764756', 'NCGC00165772-01', 'NCGC00165772-02', 'HY-12364', 'MS-23584', 'SMR004701691', 'FT-0675031', 'FT-0748416', 'NS00018693', 'A911804', 'A925067', 'Q27166884', '4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid', '(+/-)-C75', 'C-75;C 75', 'DB-014727', '218137-86-1', 'C75', '218137-86-1']	254.151809	2.9194000000000013	negative	mcebio	pluskal_mce_1D2_A21_id
INAICWLVUAKEPB-QSTFCLMHSA-N	INAICWLVUAKEPB	O=C(C=CN1CC2CC1CN2c1ccccn1)c1ccccc1O	O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O	PFI-3	['PFI-3', '1819363-80-8', 'PFI 3', 'PFI3', '(E)-1-(2-hydroxyphenyl)-3-((1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one', 'CHEMBL3752911', '(2E)-1-(2-Hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one', 'IN2080', 'PF-06687252', 'GTPL7915', 'SCHEMBL19730380', 'EX-A520', 'CHEBI:149519', 'BCP10158', 'BDBM50158688', 'MFCD28100807', 'NSC783642', 's7315', 'AKOS024458481', 'CCG-267721', 'CS-3455', 'LM-3110', 'NSC-783642', 'PFI-3, >=98% (HPLC)', 'compound 16 [PMID: 27115555]', 'AC-35944', 'BP-25372', 'BS-15703', 'HY-12409', 'PF-6687252', 'J-690249', 'Q27088339', '(2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(2-pyridinyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-propen-1-one', '(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-2-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-5-yl]prop-2-en-1-one', '(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one', '2-Propen-1-one, 1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(2-pyridinyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-, (2E)-', 'PFI-3', 'PFI-3', '1819363-80-8']	321.147727	1.5489700000000002	positive	mcebio	pluskal_mce_1D2_A22_id
XPYBSIWDXQFNMH-UYFOZJQFSA-N	XPYBSIWDXQFNMH	O=C(COP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	1,6-di-O-phosphono-D-fructose	['1,6-di-O-phosphono-D-fructose', 'Harden-Young ester', 'D-fructose 1,6-bis(dihydrogen phosphate)', 'Fosfructose [INN]', 'keto-D-fructose 1,6-bisphosphate', 'M7522JYX1H', 'CHEBI:16905', 'D-Fructose,1,6-bis(dihydrogen phosphate)', '[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate', '{[(3S,4S,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid', 'D-Fructose, 1,6-bis(dihydrogen phosphate)', 'Harden-Young-Ester', 'Fructose-1,6-bis-P', 'SCHEMBL6920', 'UNII-M7522JYX1H', 'FOSFRUCTOSE [WHO-DD]', 'XPYBSIWDXQFNMH-UYFOZJQFSA-N', 'DTXSID801015569', 'EINECS 207-683-6', '(2R,3R,4S)-2,3,4-Trihydroxy-5-oxohexane-1,6-diyl bis(dihydrogen phosphate)', 'DB13863', 'D-Fructose-1,6-bis(dihydrogenphosphat)', 'FRUCTOSE-1,6-DIPHOSPHATE [MI]', 'AC-32154', 'HY-106950', 'CS-0026982', 'NS00069896', 'D-Fructofuranose, 1,6-bis(dihydrogen phosphate)', 'D-arabino-2-Hexulose-1,6-bis(dihydrogenphosphat)', 'Q28529691', 'FD225B0B-91F3-4149-BD5F-3731C9C22B88', '4937-84-2', 'D-Fructose 1,6-bisphosphoric acid', 'WURCS=2.0/1,1,0/[hO122h_1*OPO/3O/3=O_6*OPO/3O/3=O]/1/', '717817-28-2', '38099-82-0', 'Fosfructose (trisodium)', 'D-Fructose-1,6-diphosphate trisodium salt', 'HY-106950A', 'CS-0026983', 'W-200690', 'Diphosphofructose (trisodium); Esafosfan (trisodium); FDP (trisodium)', '1,6-di-O-phosphono-D-fructose', 'Fosfructose (trisodium)', '38099-82-0']	339.996049	-3.1432	missing	mcebio	pluskal_mce_1D2_A22_id
PAJSESFUWIYFNF-UHFFFAOYSA-N	PAJSESFUWIYFNF	O=C(O)c1cc(O)c(Br)cc1	O=C(O)c1cc(O)c(Br)cc1	4-Bromo-3-hydroxybenzoic acid	['4-Bromo-3-hydroxybenzoic acid', '14348-38-0', 'Benzoic acid, 4-bromo-3-hydroxy-', '4-bromo-3-hydroxy benzoic acid', 'MFCD08056371', '4-bromo-3-hydroxybenzoicacid', 'p-Brom-m-oxybenzoesaure', 'SCHEMBL1812684', '4-Bromo-3-hydroxy-benzoic acid', 'DTXSID20423595', 's5444', 'AKOS005258209', 'AM84020', 'CCG-266697', 'CS-W003445', 'FS-2435', 'HY-W003445', 'PD088077', 'SY012255', 'FT-0650194', 'EN300-109810', 'J-007820', 'J-514727', 'Z1269234103', '3-Hydroxy-4-bromobenzoicacid', 'BBL101377', 'STL555173', 'DB-011302', '878051-90-2', '4-Bromo-3-hydroxybenzoic acid', '4-Bromo-3-hydroxybenzoic acid', '14348-38-0']	215.942206	1.33578	negative	mcebio	pluskal_mce_1D2_A22_id
NYSZJNUIVUBQMM-BQYQJAHWSA-N	NYSZJNUIVUBQMM	COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1	COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1	Cardamonin	"['Cardamonin', '19309-14-9', '18956-16-6', 'CARDAMOMIN', 'Alpinetin chalcone', 'Dihydroxymethoxychalcone', '(E)-Cardamonin', '(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one', ""2',4'-dihydroxy-6'-methoxychalcone"", '2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-', '1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one', 'H8KP1OJ8JX', '(E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one', 'CHEMBL378104', '(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one', '2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-', '(E)-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one', 'Cardamomin; Alpinetin chalcone', 'UNII-H8KP1OJ8JX', 'Cardamoni', '(E)-Cardamoni', '(E)-Cardamomin; (E)-Alpinetin chalcone', 'Cardamonin ,(S)', ""2'4'-Dihydroxy-6'-methoxy-chalcone"", 'PHYTO-DKK1', 'Cardamomin;Alpinetin chalcone', 'MLS000876992', 'SCHEMBL449220', 'MEGxp0_000534', 'Cardamonin, >=98% (HPLC)', 'ACon1_000221', 'CHEBI:125601', 'CHEBI:186253', '(E)-1-(2,4-Dihydroxy-6-methoxy-phenyl)-3-phenyl-propenone', 'DTXSID201029726', 'HMS2271N04', 'HY-N0279', 'BDBM50185446', 'LMPK12120245', 'MFCD00238554', 's3867', 'AKOS015896716', 'DIHYDROXYMETHOXYCHALCONE [INCI]', 'CCG-208127', 'DB14122', 'NCGC00180767-01', 'AC-34864', 'DS-15713', 'SMR000440601', 'CS-0008777', 'NS00069918', 'A813330', 'J-012229', 'Q-100234', 'Q5038242', 'BRD-K61559475-001-01-0', 'Z2315575709', ""1-(2\\',4\\'-Dihydroxy-6\\'-methoxy-phenyl)-3-phenyl-propenone"", '(2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one', 'NCGC00180767-02!(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one', 'InChI=1/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7', 'Cardamonin', '(E)-Cardamonin', '19309-14-9']"	270.089209	1.5058499999999997	both	mcebio	pluskal_mce_1D2_A22_id
SDXKZPQOVUDXIY-UHFFFAOYSA-N	SDXKZPQOVUDXIY	COc1cc(CCc2cc(O)c(OC)cc2)cc(O)c1	COc1cc(CCc2cc(O)c(OC)cc2)cc(O)c1	Gigantol	"['Gigantol', '67884-30-4', 'Gigantol isomer-1', '5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol', '5-(3-hydroxy-5-methoxyphenethyl)-2-methoxyphenol', 'Phenol, 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-', ""5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol; 3,3'-Dihydroxy-5,4'-dimethoxybibenzyl; Gigantol"", 'CHEMBL426871', 'SCHEMBL16125315', 'DTXSID90218112', 'AMY23745', 'BCP29252', 'EX-A2013', 'HY-N2523', 'ZB1611', 'AKOS028111718', ""3,3'-dihydroxy-5,4'-dimethoxybibenzyl"", 'Gigantol 100 microg/mL in Acetonitrile', 'AC-34743', 'AS-76585', 'Gigantol 1000 microg/mL in Acetonitrile', 'CS-0022794', 'FT-0777246', 'E87171', 'Gigantol', 'Gigantol', '67884-30-4']"	274.120509	0.94114	negative	mcebio	pluskal_mce_1D2_A22_id
KVOJTUXGYQVLAJ-UHFFFAOYSA-N	KVOJTUXGYQVLAJ	Cc1cc(=O)oc2cc(O)c(O)cc12	Cc1cc(=O)oc2cc(O)c(O)cc12	4-Methylesculetin	['4-Methylesculetin', '529-84-0', '6,7-DIHYDROXY-4-METHYLCOUMARIN', 'Methylesculetin', '6,7-Dihydroxy-4-methyl-2H-chromen-2-one', '4-Methylaesculetin', '4-Methylesculetol', '4-Methyl-6,7-dihydroxycoumarin', '6,7-dihydroxy-4-methylchromen-2-one', '6,7-Dihydroxy-4-methyl-2H-benzopyran-2-one', 'Coumarin, 6,7-dihydroxy-4-methyl-', 'NSC 11828', 'NSC 688807', '2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-methyl-', '6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one', 'NSC-688807', '6,7-Dihydroxy-4-methyl-chromen-2-one', 'CHEMBL313244', 'NSC11828', 'MFCD00006859', 'NSC-11828', 'NSC688807', '132H8N0A91', 'SR-01000389898', 'EINECS 208-470-0', 'BRN 0162550', 'METHYLESCULETIN, 4-', 'AI3-18220', 'UNII-132H8N0A91', 'Spectrum_001029', 'SpecPlus_000495', 'Spectrum2_000617', 'Spectrum3_000592', 'Spectrum4_001864', 'Spectrum5_000428', 'Oprea1_739367', 'BSPBio_002064', 'KBioGR_002330', 'KBioSS_001509', '5-18-03-00231 (Beilstein Handbook Reference)', 'DivK1c_006591', 'SCHEMBL409482', 'SPECTRUM1500729', 'SPBio_000554', 'DTXSID6060187', '4-methy1-6,7-dihydroxycoumarin', '6.7-Dihydroxy-4-methyl-coumari', 'KBio1_001535', 'KBio2_001509', 'KBio2_004077', 'KBio2_006645', 'KBio3_001564', 'CHEBI:145256', 'AMY25080', 'HY-N4288', 'BDBM50078820', 'CCG-38534', 's4966', 'AKOS003241110', 'GS-5460', 'SDCCGMLS-0066617.P001', 'NCGC00095628-01', 'NCGC00095628-02', 'NCGC00178836-01', 'CS-0032643', 'EU-0066858', 'FT-0619082', 'M0766', 'NS00014763', 'EN300-302703', 'H10564', 'A829333', 'SR-01000389898-1', 'SR-01000389898-2', 'W-200029', 'Q27251461', 'Z57109126', 'F1011-0383', 'InChI=1/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H', 'ALBB-015650', 'BBL027618', 'STL372185', 'DB-052228', '4-Methylesculetin', '4-Methylesculetin', '529-84-0']	192.042259	1.0045599999999997	both	mcebio	pluskal_mce_1D2_A22_id
LSQZJLSUYDQPKJ-NJBDSQKTSA-N	LSQZJLSUYDQPKJ	CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	amoxicillin	['amoxicillin', 'Amoxycillin', '26787-78-0', 'Amoxicillin anhydrous', 'Amoxicilline', 'p-Hydroxyampicillin', 'Amopenixin', 'Amolin', 'Moxal', 'D-Amoxicillin', 'Amoxil', 'Amoxicillinum', 'Amoxicilina', 'Clamoxyl', 'Amoxiden', 'Amoxivet', 'Anemolin', 'Bristamox', 'Delacillin', 'Flemoxin', 'Hiconcil', 'Histocillin', 'Imacillin', 'Unicillin', 'Vetramox', 'Amoclen', 'Aspenil', 'Cemoxin', 'Efpenix', 'Piramox', 'Amoxi', 'Sumox', 'Amoxi-Mast', 'Sawamox PM', 'Metafarma capsules', 'Metifarma capsules', 'Moxatag', 'Ospamox', 'Amopen', 'Amoxicillin (anhydrous)', 'Amoxicaps', 'Robamox', 'alpha-Amino-p-hydroxybenzylpenicillin', 'Amoxicilina [INN-Spanish]', 'Amoxicilline [INN-French]', 'Amoxicillinum [INN-Latin]', 'Apo-Amoxi', 'AMOXICILLIN PEDIATRIC', 'Amoxycillin Trihydrate', 'BRL-2333', 'Amoxicillin [INN]', '6-(p-Hydroxy-alpha-aminophenylacetamido)penicillanic acid', 'BLP 1410', 'AMOXICILLIN CRYSTALLINE', 'amoxycilin', 'D-(-)-alpha-Amino-p-hydroxybenzylpenicillin', 'Topramoxin', 'Amoxyke', 'Atoksilin', 'CHEBI:2676', 'Demoksil', 'Largopen', 'Moksilin', 'Promoxil', 'Remoxil', 'Damoxy', 'HSDB 3204', 'Ro 10-8756', 'EINECS 248-003-8', 'BL-P 1410', 'D-2-Amino-2-(4-hydroxyphenyl)acetamidopenicillanic acid', 'Amoxicillin (INN)', 'NSC 277174', 'NSC-277174', '6-(D-(-)-p-Hydroxy-alpha-aminobenzyl)penicillin', 'AMOX', 'DTXSID3037044', 'UNII-9EM05410Q9', 'Amoxicillinum trihydricum', 'Amoxicillin hydrate', '6-(D-(-)-alpha-Amino-p-hydroxyphenylacetamido)penicillanic acid', '9EM05410Q9', 'Amoxicillin (as trihydrate)', '(-)-6-(2-Amino-2-(P-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo-(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXCID1017044', 'EC 248-003-8', 'Amoksicillin', 'Kentrocyllin', 'Matasedrin', 'Paradroxil', 'Zamocillin', 'Zamocilline', 'Alfamox', 'Amophar', 'Amoxidal', 'Amoxillat', 'Amoxina', 'Amoxine', 'Flemoxine', 'Galenamox', 'Gramidil', 'Himinomax', 'Izoltil', 'Metifarma', 'Pacetocin', 'Pamocil', 'Pasetocin', 'Siganopen', 'Simplamox', 'Sintopen', 'Velamox', 'Amoran', 'Ciblor', 'NSC277174', 'Amoxi-wolff', 'Uro-clamoxyl', 'Amoxi-Diolan', 'AX', 'Amoksicillin forte', 'A-Gram', 'Dura AX', 'co-amoxiclav (amoxicillin + clavulanic acid)', 'Amoxicillin-ratiopharm', 'AMOXICILLIN (MART.)', 'AMOXICILLIN [MART.]', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-(p-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-, D-', '4-Thia-1-azobicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S)))-', 'amoxicillanyl', 'AMOXICILLINTRIHYDRATE', 'Drg-0075', '6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'UNII-804826J2HU', 'CHEBI:51254', 'Amoxicillin (TN)', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', 'SMR000058707', 'Amoxicillin (trihydrate)', 'AMOXICILLIN (USP IMPURITY)', 'Amoxycillin (trihydrate)', 'AMOXICILLIN (USP MONOGRAPH)', 'PREVPAC COMPONENT AMOXICILLIN', 'TALICIA COMPONENT AMOXICILLIN', 'Amoxicillin (Amoxycillin)', 'AUGMENTIN COMPONENT AMOXICILLIN', 'AMOXICILLIN TRIHYDRATE (MART.)', 'AMOXICILLIN COMPONENT OF PREVPAC', 'AMOXICILLIN COMPONENT OF TALICIA', '(2S,5R,6R)-6-(2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'AMOXICILLIN COMPONENT OF AUGMENTIN', '61336-70-7', 'AMOXICILLIN TRIHYDRATE (EP MONOGRAPH)', 'amoxicillina', 'alpha-Amino-p-hydroxybenzylpenicillin trihydrate', 'CLAVULOX COMPONENT AMOXICILLIN TRIHYDRATE', 'Amoxi-Inject', 'AMOXICILLIN TRIHYDRATE COMPONENT OF CLAVULOX', 'Amoxi-Tabs', 'notoginsenoside-fe', '6beta-((2R)-2-amino-2-(4-hydroxyphenyl)acetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCGC00016797-02', 'NCGC00094586-01', '(2S,5R,6R)-6-(((2R)-2-amino-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Prestwick_713', 'CAS-26787-78-0', 'Amoxicillinum (Latin)', 'MFCD00056860', 'AMOXICILLIN [MI]', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCL(3.2.0)HEPTANE-2-CARBOXYLIC ACID TRIHYDRATE', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate(2S-(2alpha,5alpha,6beta(S*)))-', 'Prestwick0_000357', 'Prestwick1_000357', 'Prestwick2_000357', 'Prestwick3_000357', 'Epitope ID:114241', 'Epitope ID:116054', 'SCHEMBL3427', 'CHEMBL1082', 'AMOXICILLIN [WHO-DD]', 'BSPBio_000453', 'MLS000028632', 'MLS002222248', 'SPBio_002374', 'BPBio1_000499', 'CHEBI:53712', 'GTPL10895', 'HY-B0467A', 'J01CA04', 'LSQZJLSUYDQPKJ-NJBDSQKTSA-N', 'HMS1569G15', 'HMS2096G15', 'HMS2231K23', 'HMS3259P17', 'HMS3713G15', 'AMOXICILLIN ANHYDROUS [HSDB]', 'Tox21_111302', 'BDBM50350464', 's3015', 'AKOS025395540', 'Tox21_111302_1', 'CCG-220357', 'DB01060', 'DS-3835', 'NC00670', 'NCGC00179554-01', 'AC-12263', 'Amoxicillin, potency: >=900 mug per mg', 'C06827', 'D07452', 'EN300-118704', 'A877139', 'Q201928', 'SR-01000721886', 'SR-01000721886-2', 'BRD-K55044200-001-03-9', 'BRD-K55044200-001-15-3', 'Z1515385072', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-3,3-DIMETHYL-7-OXO-(2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-Azabicyclo(3.2.0)Heptane-2-Carboxylic Acid, 6-((Amino(4-Hydroxyphenyl)Acetyl)Amino)-3,3-Dimethyl-7-Oxo-(2S-(2Alpha,5Alpha,6Beta(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[amino (4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, [2S-[2.alpha.,5.alpha.,6.beta.(S*)]]-', 'Amoxicillin sodium', '34642-77-8', 'Acuotricina', 'Amoxicillin (sodium)', 'Ibiamox', 'sodium amoxicillin', 'Amoxicillin natrium', 'amoxicillin sodium salt', 'Amoxicillin sodium (Amox)', 'Amoxicillin sodium [USAN]', 'Novabritine', 'BRL-2333AB-B', '544Y3D6MYH', 'Riotapen', 'CHEBI:51255', 'Amoxicillin sodium (USAN)', 'sodium;(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium;(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Danoxillin', 'Amitron', 'Penamox', 'Quimiopen', 'Trifamox', 'Alfida', 'Lamoxy', 'Amoxycillin (sodium)', 'Alfoxil Enjektabl', 'Agram IM', 'Riotapen [inj.]', 'Ibiamox [inj.]', 'Moxacin [inj.]', 'Penamox [inj.]', 'Danoxillin [inj.]', 'Lamoxy [inj.]', 'Novabritine [inj.]', 'BRL 23333AB-B', 'UNII-544Y3D6MYH', 'EINECS 252-124-1', 'Amoxycillin (as sodium)', 'SCHEMBL973672', 'CHEMBL2105950', 'Amoxicillin (as the sodium salt)', 'BYHDFCISJXIVBV-YWUHCJSESA-M', 'AMOXICILLIN SODIUM [MART.]', 'AMOXICILLIN SODIUM [WHO-DD]', 'BCP12668', 'HY-B0467', 'sodium (2S,5R,6R)-6-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'AMOXICILLIN SODIUM SALT [MI]', 'MFCD08063910', 's2565', 'AKOS015951334', 'CCG-268488', 'AMOXICILLIN SODIUM [EP MONOGRAPH]', '(2S-(2alpha,5alpha,6beta(S*)))-6-((Amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid monosodium salt', 'Monosodium (-)-(2S,5R,6R)-6-((R)-2-amino(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'D02925', 'F20449', 'Q27122484', 'Na-6-[D-a-Amino-p-hydroxyphenylacetamido]penicillanic acid', '(2S-(2alpha,5alpha.6beta(S*)))-6-((Amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid monosodium salt', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, sodium salt, (2S,5R,6R)- (1:1)', 'Monosodium (-)-(2S,5R,6R)-6-((R)-2-amino-2-(p-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'Sodium (2S-(2alpha,5alpha,6beta(S*)))-6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'sodium 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate', 'sodium(2S,5R,6R)-6-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'amoxicillin', 'Amoxicillin (sodium)', '34642-77-8']	365.104542	-0.4934199999999989	both	mcebio	pluskal_mce_1D2_A22_id
FIMXSEMBHGTNKT-UPGAHCIJSA-N	FIMXSEMBHGTNKT	CN1C2CC(O)CC1C1OC12	CN1[C@@H]2CC(O)C[C@H]1[C@@H]1O[C@@H]12	Scopine	['Scopine', '498-45-3', '6,7-Epoxytropine', '(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol', 'Scopin', '498-46-4', 'Z5LGM3Q28U', '(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol', 'rel-(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol', 'Isoscopine', 'Scopanol', '7-Epoxytropine', 'UNII-Z5LGM3Q28U', 'SCHEMBL9889341', 'CHEMBL4303435', 'CHEMBL4303536', 'SCHEMBL18577687', 'FIMXSEMBHGTNKT-RZVDLVGDSA-N', 'FIMXSEMBHGTNKT-UPGAHCIJSA-N', 'DTXSID301151677', 'DTXSID801030466', 'HMS3656M14', 'HMS3884D08', 'HY-B0459', 's2545', 'AKOS015919589', 'AKOS025400980', 'AC-3388', 'CCG-266261', 'PD087721', 'S0912', 'SW219096-1', 'AB01566856_01', 'A871709', 'Q7434451', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL, 6.BETA.,7.BETA.-EPOXY-', '(1alpha,2beta,4beta,5alpha,7beta)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02.4]nonan-7-ol', '(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NONAN-7-OL', '3-Oxa-9-azatricyclo(3.3.1.0(2,4))nonan-7-ol, 9-methyl-, (1alpha,2beta,4beta,5alpha,7beta)-', '3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, (1alpha,2beta,4beta,5alpha,7alpha)-', 'Pseudoscopine', '(1?,2?,4?,5?,7?)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol', 'ACT03268', 'MFCD06658282', '85700-55-6', 'Scopine (hydrochloride)', 'Scopine hydrochloride', 'Scopine HCl', '6,7-Epoxytropine hydrochloride', '(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol hydrochloride', '(1alpha,2beta,4beta,5alpha,7beta)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02.4]nonan-7-ol hydrochloride', 'rel-(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol hydrochloride', '(1alpha,2beta,4beta,5alpha,7beta)-9-Methyl-3-oxa-9-azatricyclo(3.3.1.02.4)nonan-7-ol hydrochloride', 'EINECS 288-237-8', 'MLS006011115', 'HY-B0459A', 'ACT04778', 'MFCD00058097', 'AKOS006275399', 'AS-35174', 'SMR004702896', 'SW219096-2', 'A863466', 'Q-201702', '(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol;hydrochloride', 'rel-(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-olhydrochloride', 'Scopine', 'Scopine (hydrochloride)', '85700-55-6']	155.094629	-0.4089	positive	mcebio	pluskal_mce_1D2_A22_id
YFDSDPIBEUFTMI-UHFFFAOYSA-N	YFDSDPIBEUFTMI	OCC(Br)(Br)Br	OCC(Br)(Br)Br	2,2,2-Tribromoethanol	['2,2,2-Tribromoethanol', '75-80-9', 'Tribromoethanol', 'Tribromoethyl alcohol', 'Avertin', 'Bromethol', 'Ethobrome', 'Tribromethanol', 'Basibrol', 'Ethobrom', 'Narcolan', 'Narcotyl', 'Narkolan', 'Rectanol', 'ETHANOL, 2,2,2-TRIBROMO-', '2,2,2-Tribromoethyl alcohol', '.beta.-Tribromoethanol', 'NSC 2189', '1329-86-8', 'MFCD00004671', 'NSC-2189', '149JI83A44', 'Avertine', 'Tribromoethanol (VAN)', 'Tribromoethanol [NF]', 'EINECS 200-903-1', 'Tribromoethanol, 2,2,2-', 'BRN 1733249', 'UNII-149JI83A44', 'Ethanol,2,2-tribromo-', 'WLN: Q1XEEE', '2,2-Tribromoethyl alcohol', '2,2-TRIBROMOETHANOL', 'TRIBROMOETHANOL [MI]', '.beta.-Tribromoethyl alcohol', 'SCHEMBL26851', '2,2,2-Tribromoethan-1-ol', '3-01-00-01362 (Beilstein Handbook Reference)', 'CHEMBL1697852', 'DTXSID2023698', '2,2,2-Tribromoethanol, 97%', '2,2,2-Tribromoethanol;Narcolan', '2-fluoro-4-chlorobenzenemethylal', 'NSC2189', 'CHEBI:135170', 'HMS3885F06', 'HY-B1372', 's4508', 'TRIBROMOETHYL ALCOHOL [MART.]', 'AKOS015964811', 'CCG-213307', 'CS-4901', 'NCGC00166090-01', 'AS-13076', 'SY048840', 'A8483', 'FT-0609023', 'NS00004815', 'T1420', 'D87616', 'EN300-310981', 'AB01563026_01', 'J-640302', 'J-800306', 'Q25105561', 'Z1269188950', '2,2,2-Tribromoethanol', 'Tribromoethyl alcohol', '75-80-9']	279.773401	1.8172	missing	mcebio	pluskal_mce_1D2_A22_id
OKBVVJOGVLARMR-QSWIMTSFSA-N	OKBVVJOGVLARMR	C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1	CEFIXIME	['CEFIXIME', '79350-37-1', 'Cephoral', 'Cefixima', 'Cefiximum', 'Cefixime Anhydrous', 'Cefixim', 'Cefixoral', 'FK-027', 'Oroken', 'Unixime', '(-)-Cefixim', 'Cefspan', 'Cefiximum [Latin]', 'Suprax', 'Anhydrous cefixime', 'Cefixima [Spanish]', 'CFIX', 'CL-284635', 'Citropen', 'UNII-XZ7BG04GJX', 'XZ7BG04GJX', 'FR-17027', 'FK 027', 'FR 17027', 'CHEBI:472657', 'Cefixime trihydrate', 'BRN 6025058', 'CL 284635', 'MLS002222332', 'CL 284,635', 'DTXSID7022754', '(E)-Cefixime', 'Cefixime (INN)', 'Cefiximum (Latin)', 'Oraken', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR001307271', 'CEFIXIME [INN]', 'CEFIXIME (MART.)', 'CEFIXIME (USP-RS)', 'Necopen', 'Denvar', 'Tricef', 'CEFIXIME (EP MONOGRAPH)', 'CEFIXIME (USP MONOGRAPH)', 'UNII-97I1C92E55', '(6R,7R)-7-((2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(CARBOXYMETHOXYIMINO)ACETYL)AMINO)-3-ETHENYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-(carboxymethyl)oxime)trihydrate', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)((carboxymethoxy)imino)acetyl)amino)-3-ethenyl-8-oxo-, trihydrate, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)((carboxymethoxy)imino)acetyl)amino)-3-ethenyl-8-oxo-, (6R,7R)-', '7beta-{(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido}-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid', 'DTXCID702754', 'MFCD00865020', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-((carboxymethoxy)imino)acetyl)amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '7beta-((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-((carboxymethoxy)imino)acetamido)-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid', 'Cefixime [USAN:USP:INN:BAN:JAN]', '(E)-CEFIXIME (CEFIXIME EP IMPURITY D)', 'CEFIXIME [MI]', '(6R,7R)-7-(((2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)acetyl)amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid trihydrate', 'Prestwick3_000462', 'CEFIXIME [WHO-DD]', 'CHEMBL1541', 'SCHEMBL24945', 'BSPBio_000564', 'BPBio1_000622', 'BDBM84007', 'cid_5362065', 'J01DA23', 'HMS2096M06', 'HMS2234J21', 'HMS3713M06', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'HY-B1381', 's4596', 'AKOS015854940', 'AKOS015961135', 'AC-4350', 'CCG-220462', 'CS-4820', 'DB00671', 'NCGC00179521-01', 'NCGC00179521-03', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-(carboxymethyl)oxime) trihydrate', '(6r,7r)-7-[-2-(2-amino-thiazol-4-yl)-2-carboxymethoxyimino-acetylamino]-8-oxo-3-vinyl-5-thia-1-aza-b', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(carboxymethyl)oxy]imino}acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylicacid,7-(((2-amino-4-thiazolyl)((carboxymethoxy)imino)acetyl)amino)3-ethenyl-8-oxo-, trihydrate, (6R-(6alpha,7beta(Z)))-', 'AB00513842', 'C-2469', 'C06881', 'D00258', 'Cefixime, Antibiotic for Culture Media Use Only', 'EN300-22411574', 'SR-01000760706', 'SR-01000760706-4', 'BRD-K71059170-001-02-5', 'BRD-K71059170-001-08-2', 'Q27290799', 'Z2568664267', '(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2z)-2-(2-amino-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid', 'C04', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-((carboxymethoxy)imino)acetamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'A13697', 'FR-17027; FK-027; CL-284635', 'CEFIXIME', 'Cefixime', '79350-37-1']	453.04129	-0.9801199999999984	both	mcebio	pluskal_mce_1D2_A22_id
SKCKOFZKJLZSFA-KCDKBNATSA-N	SKCKOFZKJLZSFA	CC(O)C(O)C(O)C(O)CO	C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	L-Fucitol	['L-Fucitol', '13074-06-1', 'fucitol', '1-deoxy-d-galactitol', '6-Deoxy-L-galactitol', '(2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol', 'D-Galactitol, 1-deoxy-', '(2R,3S,4R,5S)-Hexane-1,2,3,4,5-pentaol', 'MFCD00083329', '961570X3WO', 'FOC', 'NSC-1957', 'L-Fuc-ol', '6-deoxy L-galactitol', 'FUCITOL, L-', 'SCHEMBL1017001', 'UNII-961570X3WO', 'CHEBI:42600', 'SKCKOFZKJLZSFA-KCDKBNATSA-N', 'DTXSID201318579', 'HY-N4112', 'NSC 1957', 's3230', 'AKOS006274120', 'DB03815', '1-Deoxy-D-galactitol1-Deoxy-D-galactitol', 'AS-57659', 'CS-0032120', 'NS00069062', 'C72222', 'Q3090510', 'Rel-(2R,3S,4R,5S)-hexane-1,2,3,4,5-pentaol', '(2R pound not3S pound not4R pound not5S)-Hexane-1 pound not2 pound not3 pound not4 pound not5-pentaol', '37114-30-0', 'WURCS=2.0/1,1,0/[h1221m]/1/', 'L-Fucitol', 'L-Fucitol', '13074-06-1']	166.084124	-2.5578000000000007	missing	mcebio	pluskal_mce_1D2_A23_id
QKPDYSSHOSPOKH-JNHRPPPUSA-N	QKPDYSSHOSPOKH	Cc1cc2c(C(=O)c3c(cccc3O)C2=O)c(OC2OC(CO)C(O)C(O)C2O)c1	Cc1cc2c(C(=O)c3c(cccc3O)C2=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	Chrysophanein	['Chrysophanein', '4839-60-5', 'Chrysophanol 1-o-glucoside', 'Chrysophanol 1-glucoside', 'ChrysophaneinChrysophanol-1-beta-D-glucopyranoside', '8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione', 'CHEMBL112709', 'CHEBI:191585', 'DTXSID301317562', 'Chrysophanol-1-O-beta-D-glucoside', 'HY-N4151', 'AKOS030573568', 'MS-27237', 'CS-0032242', 'Chrysophanein;Chrysophanol-1--D-glucopyranoside', 'F17663', 'Chrysophanein;Chrysophanol-1-|A-D-glucopyranoside', 'MFCD28964227', 'Chrysophanein', 'Chrysophanein', '4839-60-5']	416.110732	-1.5436500000000006	negative	mcebio	pluskal_mce_1D2_A23_id
FIDUIAPDSKSUGO-UHFFFAOYSA-N	FIDUIAPDSKSUGO	CC(C)=CCc1c(O)cc2oc(=O)ccc2c1	CC(C)=CCc1c(O)cc2oc(=O)ccc2c1	Demethylsuberosin	['Demethylsuberosin', '7-Demethylsuberosin', '21422-04-8', '7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one', '7-demethylsuberosine', 'SDM71QIW25', 'CHEMBL502689', '2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)-', 'CHEBI:69042', '7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one', 'UNII-SDM71QIW25', '7-hydroxy-6-prenylcoumarin', 'MEGxp0_001461', 'SCHEMBL4773171', 'DTXSID90175695', '2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-buten-1-yl)-', '2H-1-Benzopyran-2-one,7-hydroxy-6-(3-methyl-2-buten-1-yl)-', 'HY-N2488', 'BDBM50292574', '6-(DIMETHYLALLYL)UMBELLIFERONE', 'AKOS028111784', '7-hydroxy-6-prenyl-1-benzopyran-2-one', '6-(3,3-dimethylallyl)-7-hydroxycoumarin', 'AC-34612', 'MS-23308', 'XD163696', 'CS-0022759', 'FT-0777068', 'C18083', 'E80688', 'A901542', 'COUMARIN, 7-HYDROXY-6-(3-METHYL-2-BUTENYL)-', 'Q27137383', '7-HYDROXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-2-ONE', 'Demethylsuberosin', 'Demethylsuberosin', '21422-04-8']	230.094294	2.961650000000001	both	mcebio	pluskal_mce_1D2_A23_id
XUCIJNAGGSZNQT-JHSLDZJXSA-N	XUCIJNAGGSZNQT	N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1	N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	amygdalin	['amygdalin', '29883-15-6', '(R)-Amygdalin', 'D-Amygdalin', '(R)-Laenitrile', '(R)-Amygdaloside', 'Amygdaloside', 'R-Amygdalin', 'D(-)-Mandelonitrile-beta-D-gentiobioside', 'Vitamin B17', 'D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside', 'UNII-214UUQ9N0H', 'NSC-15780', '214UUQ9N0H', 'CHEBI:17019', 'HSDB 3559', 'Mandelonitrile-beta-gentiobioside', 'EINECS 249-925-3', 'NSC 15780', 'BRN 0066856', 'DTXSID00897159', '5-17-08-00118 (Beilstein Handbook Reference)', 'Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-', '(R)-2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile', '(-)-D-mandelonitrile beta-D-gentiobioside', 'D-(-)-mandelonitrile-beta-D-gentiobioside', '(R)-alpha-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)benzeneacetonitrile', '(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile', '(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile', 'Mandelonitrile gentiobioside', 'NSC251222', 'Mandelonitrile beta Gentiobioside', '(2R)-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)(phenyl)acetonitrile', 'AMYGDALIN [MI]', 'AMYGDALIN [HSDB]', 'bmse000139', 'AMYGDALIN [WHO-DD]', 'Amygdalin  (Vitamin B17)', 'MLS002473175', 'SCHEMBL131406', 'CHEMBL461727', 'XUCIJNAGGSZNQT-JHSLDZJXSA-N', 'DTXCID701326581', 'HMS2205O07', 'AMY33421', 'HY-N0190', 's2260', 'AKOS016034288', 'CCG-269308', 'CS-6162', 'DS-7377', 'SMP1_000103', 'AC-27315', 'SMR001397267', 'NS00015336', 'C08325', 'A820093', 'Q410215', '(2R)-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)(PHENYL)ACETONITRILE', '(R)-alpha-((6-O-beta-D-glucopyranosyl-beta-D- glucopyranosyl)oxy)benzeneacetonitrile', '(R)-ALPHA-((6-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSYL)OXY)BENZENEACETONITR ILE', 'Benzeneacetonitrile,a-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-, (aR)-', '6-O-BETA-D-GLUCOSIDO-BETA-D-GLUCOSIDE', 'MFCD00866428', 'amygdalin', 'Amygdalin', '29883-15-6']	457.158411	-3.162729999999997	both	mcebio	pluskal_mce_1D2_A23_id
ZVOLCUVKHLEPEV-UHFFFAOYSA-N	ZVOLCUVKHLEPEV	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1c(O)c(O)c(O)c2	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1c(O)c(O)c(O)c2	Quercetagetin	"['Quercetagetin', '90-18-6', '6-Hydroxyquercetin', 'Quercetagenin', ""3,3',4',5,6,7-Hexahydroxyflavone"", 'UNII-SV68G507VO', ""3,5,6,7,3',4'-Hexahydroxyflavone"", '2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one', 'CHEBI:8695', 'SV68G507VO', 'EINECS 201-973-6', 'NSC 115916', 'NSC-115916', '2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-', ""Flavone, 3,3',4',5,6,7-hexahydroxy-"", 'CHEMBL413552', 'DTXSID80237978', '2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-1-benzopyran-4-one', '2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-benzopyrone', '3,5,6,7-Tetrahydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one', 'Quercetogetin', '2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one', '3,5,6,7-Tetrahydroxy-2-(3,4-Dihydroxyphenyl)-4h-Chromen-4-One', 'MYU', '3v3v', 'QUERCETAGETIN [MI]', 'QUERCETAGETIN [INCI]', 'SCHEMBL554527', 'BDBM23408', 'DTXCID30160469', 'ZVOLCUVKHLEPEV-UHFFFAOYSA-N', ""3,4',5,6,7-Hexahydroxyflavone"", 'HMS3229L21', ""3,3'4,5,6,7-hexOH-Flavone"", 'HY-N4149', 'LMPK12112983', 'MFCD00017428', 'NSC115916', 'AKOS040759308', 'CCG-101296', ""Flavone,3',4',5,6,7-hexahydroxy-"", 'AC-34306', 'MS-24691', '1ST170391', 'CS-0032238', 'FT-0631431', 'NS00039353', 'A843465', 'Q5931085', '2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one #', '4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-', 'DB-057186', 'Quercetagetin', 'Quercetagetin', '90-18-6']"	318.037567	-0.9894100000000003	missing	mcebio	pluskal_mce_1D2_A23_id
CULUWZNBISUWAS-UHFFFAOYSA-N	CULUWZNBISUWAS	O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1	O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1	BENZNIDAZOLE	['BENZNIDAZOLE', '22994-85-0', 'Radanil', 'Benznidazol', 'Benzonidazole', 'benzonidazol', 'Benznidazolum', 'Rochagan', 'Ro 07-1051', '1H-Imidazole-1-acetamide, 2-nitro-N-(phenylmethyl)-', 'N-benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide', 'N-Benzyl-2-nitroimidazole-1-acetamide', 'N-benzyl-2-(2-nitroimidazol-1-yl)acetamide', '2-Nitro-N-(phenylmethyl)-1H-imidazole-1-acetamide', 'N-Benzyl-2-nitroimidazol-1-yl-acetamide', 'Ro 71051', 'N-Benzyl-2-nitro-1H-imidazole-1-acetamide', 'Imidazole-1-acetamide, N-benzyl-2-nitro-', 'CCRIS 2200', 'NSC 299972', 'UNII-YC42NRJ1ZD', 'YC42NRJ1ZD', 'Benznidazol [INN-Spanish]', 'Benznidazolum [INN-Latin]', 'NSC-299972', 'Ro-7-1051', 'BRN 0551486', 'DTXSID9046570', 'Acetamide, N-benzyl-2-(nitroimidazol-1-yl)-', 'NSC299972', 'CHEMBL110', 'DTXCID7026570', 'RO-07-1051', 'CHEBI:133833', 'MMV688773', 'NCGC00166238-01', 'Ro 07-1051;Ro 71051', 'Benznidazol (Ro 07-1051; Ro 71051)', 'Benznidazol (INN-Spanish)', 'Benznidazolum (INN-Latin)', 'BENZNIDAZOLE (MART.)', 'BENZNIDAZOLE [MART.]', 'Benznidazole [INN]', 'SMR000857153', 'CAS-22994-85-0', 'SR-01000841264', 'N-benzyl-2-nitro-1-imidazoleacetamide', 'Ragonil', 'benznidazole (TN)', 'Rochagan (TN)', 'Radanil (TN)', 'BENZNIDAZOLE [MI]', 'Benznidazole (USAN/INN)', 'Benznidazole [USAN:INN]', 'BENZNIDAZOLE [USAN]', 'SCHEMBL45081', 'MLS001332409', 'MLS001332410', 'MLS001360496', 'BENZNIDAZOLE [WHO-DD]', 'BENZNIDAZOLE [WHO-IP]', 'SCHEMBL22493029', 'P01CA02', 'BENZNIDAZOLE [ORANGE BOOK]', 'HMS2233G13', 'HMS3369C11', 'HY-B1548', 'Tox21_112364', 'BDBM50089916', 'BENZNIDAZOLUM [WHO-IP LATIN]', 'MFCD00243089', 's3741', 'AKOS015916722', 'AKOS024283499', 'Tox21_112364_1', 'CCG-267054', 'DB11989', 'NCGC00166238-02', 'AS-68694', 'CS-0013411', 'FT-0662547', 'NS00068191', 'C74184', 'D02489', 'N-Benzyl-2-(2-nitro-imidazol-1-yl)-acetamide', 'EN300-1716737', 'N-benzyl-2-(2-nitro-1Himidazol-1-yl)acetamide', 'A912716', 'N-benzyl-2-(2-nitro-1H-imidazol-5-yl)acetamide', 'N-Benzyl-2-nitro-1H-imidazole-1-acetamide, 97%', 'Q425300', 'J-014932', 'SR-01000841264-3', 'SR-01000841264-4', '1H-Imidazole-1-acetamide,2-Nitro-n-(phenylmethyl)-', 'BRD-K56156805-001-05-4', '1H-Imidazole-1-acetamide, 2-nitro-N-(phenylmethyl)- [', 'Z2044771577', 'N-Benzyl-2-(2-nitro-imidazol-1-yl)-acetamide (Benznidazole)', 'Pyridinium,1-dodecyl-2-[(hydroxyimino)methyl]-,iodide(1:1)', '2-(2-nitroimidazol-1-yl)-N-(phenylmethyl)acetamide', 'Ro 07-1051; Ro 71051', 'BENZNIDAZOLE', 'Benznidazol', '22994-85-0']	260.09094	0.6723799999999998	both	mcebio	pluskal_mce_1D2_A23_id
FBRAWBYQGRLCEK-AVVSTMBFSA-N	FBRAWBYQGRLCEK	CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C	CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C	clobetasone butyrate	['clobetasone butyrate', '25122-57-0', 'Clobetasone 17-butyrate', 'CCI 5537', 'Kindavate', 'GR 2/1214', '8U0H6XI6EO', '21-CHLORO-9-FLUORO-17-HYDROXY-16-METHYLPREGNA-1,4-DIENE-3,11,20-TRIONE 17-BUTYRATE', '21-Chloro-9-fluoro-17-hydroxy-16beta-methylpregna-1,4-diene-3,11,20-trione 17-butyrate', 'GNF-Pf-1500', 'MLS000028658', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16beta)-', 'DTXSID3046823', 'Emovate', 'MFCD00133196', '21-Chloro-9-fluoro-17-hydroxy-16beta-methylpregna-1,4-diene-3,11,20-trione butyrate', 'Molivate', 'SMR000058879', 'DTXCID1026823', 'Cloptison', 'CAS-25122-57-0', 'Clobetasone butyrate [USAN:JAN]', 'EINECS 246-635-9', 'SN 203', 'UNII-8U0H6XI6EO', 'CCI-5537', 'ClofAsone Butyrate', 'Kindavate (TN)', 'NCGC00181043-01', 'clobetasone-butyrate', 'Opera_ID_1547', '21-Chloro-9-fluoro-17-hydroxy-16-beta-methylpregna-1,4-diene,3,11,20-trione butyrate', 'SCHEMBL36599', 'MLS001076290', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16-beta)-', 'Clobetasone butyrate, >=98%', 'CHEMBL577673', 'CHEBI:31415', 'Clobetasone butyrate (JAN/USAN)', 'FBRAWBYQGRLCEK-AVVSTMBFSA-N', 'CLOBETASONE BUTYRATE [JAN]', 'HMS2234B13', 'CLOBETASONE BUTYRATE [USAN]', 'HY-B1616', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16.beta.)-', 'Tox21_112691', 'CLOBETASONE BUTYRATE [MART.]', 's6587', 'CLOBETASONE BUTYRATE [WHO-DD]', 'AKOS037748814', 'CLOBETASONE 17-BUTYRATE [MI]', 'Tox21_112691_1', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-17-hydroxy-16-beta-methyl-, butyrate', 'NCGC00022019-03', '[(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate', 'AS-14689', 'CLOBETASONE BUTYRATE [EP MONOGRAPH]', 'Clobetasone butyrate for system suitability', 'GR-2/1214', 'C3510', 'CS-0013549', 'NS00015388', 'D01273', 'T70655', 'A924946', 'SR-01000000249', 'SR-01000000249-3', 'W-107264', 'Q27271005', 'Clobetasone butyrate, European Pharmacopoeia (EP) Reference Standard', '(16beta)-21-Chloro-9-fluoro-16-methyl-3,11,20-trioxopregna-1,4-dien-17-yl butyrate', 'Clobetasone butyrate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16b)-', 'Butyric acid clobetasone', 'clobetasone butyrate', 'Clobetasone butyrate', '25122-57-0']	478.19223	4.701400000000005	positive	mcebio	pluskal_mce_1D2_A23_id
TZBDEVBNMSLVKT-UHFFFAOYSA-N	TZBDEVBNMSLVKT	O=C1C2CC3CC1CC(O)(C3)C2	O=C1C2CC3CC1CC(O)(C3)C2	Idramantone	['Idramantone', '5-Hydroxyadamantan-2-one', '20098-14-0', '5-Hydroxy-2-adamantanone', 'Kemantane', 'kemantan', 'Idramantone [INN]', 'NSC-760375', 'DTXSID8046581', 'CHEBI:48581', 'Tricyclo[3.3.1.13,7]decanone, 5-hydroxy-', 'Tricyclo[3.3.1.13,7]decan-2-one, 5-hydroxy-', '7J4759Y5J1', '5-hydroxytricyclo[3.3.1.1(3,7)]decanone', '5-Hydroxy-2-adamantone', '5-Hydroxy-adamantan-2-one', 'Tricyclo(3.3.1.13,7)decanone, 5-hydroxy-', 'Kemantane;5-Hydroxy-2-adamantanone', 'UNII-7J4759Y5J1', 'NCGC00166261-01', '4-oxo-1-adamantanol', '4-oxoadamantan-1-ol', '5-hydroxy adamantanone', 'Adamantan-4-on-1-ol', '5-hydroxy-2-admantanone', '5-Hydroxyadmantan-2-one', '1-hydroxy-4-adamantanone', '5-hydroxyadamantane-2-on', '1-hydroxyadamantane-4-one', '5-hydroxy -2-adamantanone', 'Oprea1_254797', 'SCHEMBL61676', 'CHEMBL2105062', 'DTXCID6026581', 'SCHEMBL19309631', 'HMS3264D04', 'HMS3885P06', 'Idramantone, 20098-14-0,', 'Pharmakon1600-01506164', 'HY-B1044', '1-Bromo-4-methoxyphenazine 5-oxide', 'Tox21_112380', 'NSC760375', 's4529', 'AKOS001031795', 'AKOS016038251', 'AM84690', 'CCG-213971', 'CS-4565', 'NSC 760375', 'PB41721', 'AC-24311', 'AS-12160', 'SY032209', 'CAS-20098-14-0', '4-Bromo-10-oxido-1-phenazinyl methyl ether', 'BB 0237254', 'FT-0659076', 'H0962', 'NS00125561', 'EN300-54117', '5-hydroxytricyclo[3.3.1.13,7 ]decan-2-one', 'A15355', 'AB01563368_01', 'AE-641/20320060', 'SR-01000944271', 'SR-01000944271-1', 'Q27104617', 'Z56782275', '(1R,3S)-5-hydroxyadamantan-2-one;5-HYDROXY-2-ADAMANTANONE', 'TRICYCLO(3.3.1.SUP(13,7))DECAN-2-ONE, 5-HYDROXY-', 'MFCD00192211', 'ACT03088', 'ALBB-013713', 'DB-025390', 'tricyclo[3.3.1.1~3,7~]decan-2-one, 5-hydroxy-', 'Kemantane; 5-Hydroxy-2-adamantanone', 'Idramantone', 'Idramantone', '20098-14-0']	166.09938	1.1265	missing	mcebio	pluskal_mce_1D2_A23_id
MTXSIJUGVMTTMU-UHFFFAOYSA-N	MTXSIJUGVMTTMU	c1cc(C2CCCCN2)cnc1	c1cc(C2CCCCN2)cnc1	3-(piperidin-2-yl)pyridine	"['3-(piperidin-2-yl)pyridine', '13078-04-1', 'Anabasine', '(+/-)-Anabasine', '3-piperidin-2-ylpyridine', '(+-)-Anabasine', 'DL-Anabasine', '(R,S)-ANABASINE', '2-Pyridin-3-ylpiperidine', 'Pyridine, 3-(2-piperidinyl)-', '(+/-) Anabasine', '40774-73-0', 'MFCD00006370', '2-(3-Pyridyl)piperidine', '2-(3-Pyridinyl)piperidine', '( inverted exclamation markA) Anabasine', 'CHEMBL280963', 'CHEBI:28986', ""1,2,3,4,5,6-Hexahydro-[2,3']Bipyridinyl"", '3-[(2RS)-Piperidin-2-yl]pyridine ((RS)-Anabasine)', '3-(2-piperidyl)pyridine', '(+/-)Anabasine', 'MLS000737148', '2-(3-Pyridinyl)piperidine #', 'SR-01000765740', '() Anabasine', 'Spectrum_000023', 'Anabasine, (+/-)', 'Anabasine, >=97%', 'SpecPlus_000616', '(.+/-.)-Anabasine', 'Prestwick0_000669', 'Prestwick1_000669', 'Prestwick2_000669', 'Spectrum2_001792', 'Spectrum3_001356', 'Spectrum4_000071', 'Spectrum4_001899', 'Spectrum5_000558', '2-(3-PYRIDYL)PIPERIDINE/(-)-ANABASINE', 'BSPBio_003171', 'KBioGR_000621', 'KBioGR_002463', 'KBioSS_000383', 'DivK1c_006712', 'SCHEMBL117530', '2-(pyridin-3-yl)-piperidine', 'SPBio_001743', 'SPBio_002658', 'KBio1_001656', 'KBio2_000383', 'KBio2_002951', 'KBio2_005519', 'KBio3_002391', 'DTXSID50859409', 'HMS1570E19', 'HMS2269F13', 'rac.-2-(pyridin-3-yl)piperidine', 'BDBM50026461', 'PDSP1_000171', 'PDSP2_000170', 'AKOS000276953', 'AKOS016050677', 'PHENYLTHIOHYDANTOIN-ASPARTICACID', 'PYRIDINE,3-(2-PIPERIDINYL)-', 'AB00736', 'AB07621', 'AB49757', 'CCG-208545', 'HY-W052144', 'PS-4547', 'SDCCGMLS-0066614.P001', 'SMP2_000070', 'NCGC00017173-02', 'NCGC00163365-01', 'AC-10023', 'SMR000528391', 'SY062144', 'CS-0044923', 'FT-0613586', 'FT-0625434', 'FT-0662140', 'FT-0695373', 'NS00010643', '(+/-)-Anabasine, >=90% (TLC), liquid', 'EN300-95113', 'C06180', 'N10845', 'Q419308', 'J-005872', 'SR-01000765740-4', 'BRD-A24284985-003-03-8', 'E48D8A38-D352-4AA3-BCCF-B14E46A0556C', 'F2158-0913', '1-[(tert-butyl)oxycarbonyl]-4-phenylpyrroline-3-carboxylicacid', '(S)-3-(2-Piperidinyl)pyridine', 'rac-Anabasine', 'STK028316', 'DB-008085', 'DB-015784', '494-52-0', '(S)-Anabasine; (+)-Anabasine', '3-(piperidin-2-yl)pyridine', 'Anabasine', '494-52-0']"	162.115698	1.84149	positive	mcebio	pluskal_mce_1D2_A23_id
HSWPZIDYAHLZDD-UHFFFAOYSA-N	HSWPZIDYAHLZDD	CCC1(c2cnc[nH]2)Cc2ccccc2C1	CCC1(c2cnc[nH]2)Cc2ccccc2C1	Atipamezole	['Atipamezole', '104054-27-5', 'Antisedan', 'MPV 1248', 'MPV-1248', '1H-Imidazole, 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-', 'Atipamezolum', '4-(2-ethyl-2,3-dihydro-1h-inden-2-yl)-1h-imidazole', 'Atipamezol', 'Atipamezolum [Latin]', '4-(2-Ethyl-2-indanyl)imidazole', '5-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole', '308081-08-5', 'UNII-03N9U5JAF6', '03N9U5JAF6', 'DTXSID2049135', 'ZEOLITE, TYPE', '4-(2-ethyl-2-indanyl)imidazole.', '5-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole', 'DTXCID9029061', 'MFCD00864502', 'Atipamezolum (Latin)', 'antipamezole', 'NCGC00182707-01', 'ATIPAMEZOLE (MART.)', 'ATIPAMEZOLE [MART.]', 'Atipamezol [Spanish]', 'CAS-104054-27-5', 'NCGC00182707-02', 'Atipamezole [USAN:INN:BAN]', 'Atipamezole Base', 'Antisedan (TN)', 'ATIPAMEZOLE [MI]', 'ATIPAMEZOLE [INN]', 'Atipamezole (USAN/INN)', 'ATIPAMEZOLE [USAN]', 'SCHEMBL304971', 'CHEMBL353972', 'Atipamezole, >=98% (HPLC)', 'BDBM81807', 'GTPL12576', 'MPV1248', 'HMS3885F14', 'AMY10902', 'BCP02215', 'Tox21_113005', 'HY-12380A', 'NSC_71310', 'PDSP1_001582', 'PDSP2_001566', 's4650', 'AKOS015900246', 'AKOS032960366', 'Tox21_113005_1', 'AC-1614', 'CCG-266667', 'CS-3390', 'DB11481', 'NCGC00182707-03', 'AS-56282', '4719B', 'CAS_104054-27-5', 'FT-0603697', 'NS00069974', 'NS00134266', 'A26271', 'D03002', 'L000823', 'Q413894', 'SR-01000944943', 'J-513300', 'SR-01000944943-1', 'Atipamezole', 'Atipamezole', '104054-27-5']	212.131349	2.692170000000001	positive	mcebio	pluskal_mce_1D2_A23_id
MUDRLQRJCGJJTB-UHFFFAOYSA-N	MUDRLQRJCGJJTB	O=c1onc2COc3c(cc(Br)cc3)-n21	O=c1onc2COc3c(cc(Br)cc3)-n21	ns 2028	['ns 2028', '204326-43-2', 'NS-2028', '8-bromo-4h-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one', 'NS2028', '4H-8-Bromo-1,2,4-oxadiazolo(3,4-d)benz(b)(1,4)oxazin-1-one', '1H,4H-[1,2,4]Oxadiazolo[3,4-c][1,4]benzoxazin-1-one, 8-bromo-', '4H-8-Bromo-1,2,4-oxadiazolo[3,4-d]benz[b][1,4]oxazin-1-one', 'KU8K3G4867', '8-Bromo-1H,4H-benzo[b][1,2,4]oxadiazolo[4,3-d][1,4]oxazin-1-one', '1H,4H-(1,2,4)Oxadiazolo(3,4-C)(1,4)benzoxazin-1-one, 8-bromo-', '8-Bromo-1H,4H-(1,2,4)oxadiazolo(3,4-C)(1,4)benzoxazin-1-one', '8-Bromo-1H,4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one', 'SR-01000075533', 'Lopac-N-211', 'NS 2028, solid', 'Lopac0_000922', 'UNII-KU8K3G4867', 'CHEMBL507122', 'GTPL6554', 'BDBM113770', 'DTXSID901017568', 'HMS3262J06', 'HMS3649M06', 'Tox21_500922', '8-bromobenzo[b][1,2,4]oxadiazolo[4,3-d][1,4]oxazin-1(4H)-one', 'MFCD01530052', 'AKOS024458199', 'CCG-205004', 'LP00922', 'SDCCGSBI-0050897.P002', 'NCGC00015722-01', 'NCGC00015722-02', 'NCGC00015722-03', 'NCGC00015722-04', 'NCGC00094233-01', 'NCGC00094233-02', 'NCGC00261607-01', 'HY-12379', 'MS-23799', 'CS-0011196', 'EU-0100922', 'N-211', 'NS2028 (1)', 'SR-01000075533-1', 'SR-01000075533-5', 'BRD-K03645807-001-01-7', 'Q27088053', '4-H-Bromo-1,2,4-oxadiazole(3,4-alpha)benz(b)oxazin-1-one', '28N', '1H,4H-[1,2,4]Oxadiazolo[3,4-c][1,4]benzoxazin-1-one,8-bromo-', 'EC-000.2278', '12-bromo-4,8-dioxa-2,5-diazatricyclo[7.4.0.0?,?]trideca-1(13),5,9,11-tetraen-3-one', 'ns 2028', 'NS-2028', '204326-43-2']	267.948354	1.6731599999999998	missing	mcebio	pluskal_mce_1D2_A24_id
GNBZGGYWSRGVBG-UHFFFAOYSA-N	GNBZGGYWSRGVBG	Cc1cc(C)c(OCCn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1	Cc1cc(C)c(OCCn2c(C)c(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1	ZLDI-8	['ZLDI-8', '667880-38-8', 'CHEMBL3360903', '5-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione', '5-((1-(2-(2,4-Dimethylphenoxy)ethyl)-2-methyl-1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione', '5-({1-[2-(2,4-dimethylphenoxy)ethyl]-2-methyl-1H-indol-3-yl}methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione', 'AO-299/41409126', 'EX-A7175', 'BDBM50031904', 'LT0087', 'AKOS040740619', 'AC-36776', 'MS-27751', 'HY-123931', 'CS-0087510', 'F76491', 'ZLDI-8', 'ZLDI-8', '667880-38-8']	433.146013	2.45019	missing	mcebio	pluskal_mce_1D2_A24_id
VYCMAAOURFJIHD-PJNXIOHISA-N	VYCMAAOURFJIHD	CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O	CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O	BQ-123	['BQ-123', '136553-81-6', 'BQ123', 'BQ 123', 'cyclo(Trp-Asp-Pro-Val-Leu)', 'Cyclo(D-trp-D-asp-pro-D-val-leu)', 'CHEBI:2965', 'CHEMBL314691', 'S2A8YZM151', '2-((3R,6S,9R,12R,17aS)-9-((1H-indol-3-yl)methyl)-6-isobutyl-3-isopropyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-12-yl)acetic acid', 'BQ-123 sodium salt', '2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid', 'cyclo(D-Asp-Pro-D-Val-Leu-D-Trp)', 'cyclo(-D-Trp-D-Asp-Pro-D-Val-Leu)', 'cyclo-(D-Asp-Pro-D-Val-Leu-D-Trp)', 'cyclo-[D-Asp-Pro-d-Val-Leu-d-Trp]', 'cyclo(D-Asp-L-Pro-D-Val-L-Leu-D-Trp)', 'cyclo[(D)Trp-(D)Asp-Pro-(D)Val-Leu]', 'cyclo[D-Asp-L-Pro-D-Val-L-Leu-D-Trp]', 'UNII-S2A8YZM151', 'cyclo[D-Trp-D-Asp-Pro-D-Val-Leu]', 'C31H42N6O7', 'Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]', '2-((3R,6R,9S,12R,15S)-6-(1H-INDOL-3-YLMETHYL)-9-(2-METHYLPROPYL)-2,5,8,11,14-PENTAOXO-12-PROPAN-2-YL-1,4,7,10,13-PENTAZABICYCLO(13.3.0)OCTADECAN-3-YL)ACETIC ACID', 'GTPL997', 'SCHEMBL1290617', 'DTXSID70929476', 'EX-A4062', 'BDBM50197954', 'HB3213', 'MFCD00133204', 's7883', 'AKOS030526454', 'cyclo-(D-Trp-D-Asp-Pro-D-Val-Leu)', 'CCG-270231', 'CS-5694', 'DB12054', 'BQ-123, >=99%, lyophilized powder', 'cyclo(-D-Trp-D-Asp-Pro-D-Val-Leu-)', 'cyclo-(-D-Trp-D-Asp-Pro-D-Val-Leu)', 'cyclo[-D-Asp-Pro-D-Val-Leu-D-Trp-]', 'AC-36502', 'BS-15415', 'cyclo(L-Leu-D-Trp-D-Asp-L-Pro-D-Val)', 'cyclo(L-Pro-D-Val-L-Leu-D-Trp-D-Asp)', 'HY-12378', 'cyclo(-D-Trp-D-Asp-L-Pro-D-Val-L-Leu)', 'cyclo-(D-Trp-D-Asp-L-Pro-D-Val-L-Leu)', 'cyclo-[D-Asp-L-Pro-D-Val-L-Leu-D-Trp-]', 'NS00069585', 'C72461', 'Q4836304', 'Cyclo(D-a-aspartyl-L-prolyl-D-valyl-L-leucyl-D-tryptophyl)', 'WDPVL (modifications: Trp-1 = D-Trp, Val-4 = D-Val, Cyclized)', 'CYCLO(D-.ALPHA.-ASPARTYL-L-PROLYL-D-VALYL-L-LEUCYL-D-TRYPTOPHYL)', '136655-57-7', 'BQ-123SODIUMSALT', '136553-81-6 (salt-free form)', 'B-185', 'B-186', '2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl] acetate sodium.', '2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl] trifluoroacetate.', 'BQ-123', 'BQ-123', '136553-81-6']	610.311498	0.3478700000000075	both	mcebio	pluskal_mce_1D2_A24_id
XNPRQBVQOJZMMA-UHFFFAOYSA-N	XNPRQBVQOJZMMA	COc1c(OC)cc(CCNCc2cc(OC)c(OCc3cnc(Cl)cc3)cc2)cc1	COc1c(OC)cc(CCNCc2cc(OC)c(OCc3cnc(Cl)cc3)cc2)cc1	SBE13	['SBE13', '775294-82-1', 'N-(4-((6-chloropyridin-3-yl)methoxy)-3-methoxybenzyl)-2-(3,4-dimethoxyphenyl)ethanamine', 'CHEMBL1625188', 'N-[[4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine', 'SBE-13', 'SCHEMBL25238376', 'BDBM50595387', 'HY-15158A', 'AKOS001477410', 'CS-3786', 'NCGC00386430-08', 'N-{4-[(6-chloropyridin-3-yl)methoxy]-3-methoxybenzyl}-2-(3,4-dimethoxyphenyl)ethanamine', 'STK510569', 'N-[3-Methoxy-4-(2-chloro-5-pyridylmethoxy)benzyl]-2-(3,4-dimethoxyphenyl)ethanamine', '1052532-15-6', 'SBE13 (Hydrochloride)', 'SBE13 hydrochloride', 'SBE 13 hydrochloride', 'SBE 13 HCl', 'SBE-13 HCl', 'N-(4-((6-chloropyridin-3-yl)methoxy)-3-methoxybenzyl)-2-(3,4-dimethoxyphenyl)ethanamine hydrochloride', 'N-[[4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethoxybenzeneethanamine hydrochloride', 'MLS000538104', 'SBE13 HCl', 'SBE-13 HCl;SBE13 HCl', 'CHEMBL1584055', 'SCHEMBL18797681', 'DTXSID10474576', 'EX-A814', 'BCP23836', 'CSB53215', 'MFCD20036266', 's7720', 'AKOS024458077', 'CCG-269537', 'CS-3785', 'AC-35432', 'AS-57127', 'HY-15158', 'SMR000161652', 'SBE 13 hydrochloride, >=98% (HPLC)', 'A14426', 'A935151', 'J-001365', '({4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl}methyl)[2-(3,4-dimethoxyphenyl)ethyl]amine hydrochloride', 'N-({4-[(6-Chloropyridin-3-yl)methoxy]-3-methoxyphenyl}methyl)-2-(3,4-dimethoxyphenyl)ethan-1-amine--hydrogen chloride (1/1)', 'N-(4-((6-chloropyridin-3-yl)methoxy)-3-methoxybenzyl)-2-(3,4-dimethoxyphenyl)ethan-1-amine HCl', 'N-[[4-[(6-Chloro-3-pyridinyl)methox y]-3-methoxyphenyl]methyl]-3,4-dimethoxybenzeneeth anamine hydrochloride', 'N-[[4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride', 'N-{4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}-2-(3,4-dimethoxyphenyl)ethanamine hydrochloride (1:1)', 'N-{4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}-N-[2-(3,4-dimethoxyphenyl)ethyl]amine', 'SBE13', 'SBE13 (Hydrochloride)', '1052532-15-6']	442.165935	2.658330000000001	positive	mcebio	pluskal_mce_1D2_A24_id
ODPGGGTTYSGTGO-UHFFFAOYSA-N	ODPGGGTTYSGTGO	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC)c4)cc3)cc2)CC1	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC)c4)cc3)cc2)CC1	630124-46-8	"['630124-46-8', 'AST 487', 'AST-487', 'NVP-AST487', '1-(4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)urea', 'NVP-AST 487', 'AST487', 'NVP-AST-487', 'W34UO2M4T6', '1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea', ""N-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-N'-[4-[[6-(methylamino)-4-pyrimidinyl]oxy]phenyl]urea"", ""Urea, N-(4-((4-ethyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-N'-(4-((6-(methylamino)-4-pyrimidinyl)oxy)phenyl)-"", 'UNII-W34UO2M4T6', 'C26H30F3N7O2', 'Kinome_3855', 'AST-48', 'CHEMBL574738', 'GTPL5661', 'SCHEMBL1684259', 'BDBM31085', 'AST-487/AST487', 'DTXSID70212239', 'cid_11409972', 'ODPGGGTTYSGTGO-UHFFFAOYSA-N', 'BCP21589', 'EX-A1374', 's6662', 'ZB1589', 'AST-487 (NVP-AST487)', 'AKOS030526863', 'CS-0779', 'NCGC00354729-03', 'AC-35539', 'HY-15002', 'F20730', 'A899841', 'J-519601', 'Q27074554', '1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[[6-(methylamino)-4-pyrimidinyl]oxy]phenyl]urea', '1-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea', '1069112-48-6', '3-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-1-(4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)urea', 'EC-000.2120', 'A15003', '630124-46-8', 'AST 487', '630124-46-8']"	529.241308	2.9348300000000007	both	mcebio	pluskal_mce_1D2_A24_id
FWYSMLBETOMXAG-QHCPKHFHSA-N	FWYSMLBETOMXAG	COc1cccc(N2CCN(C3=Nc4c(cccc4F)C(CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1	COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1	Letermovir	['Letermovir', '917389-32-3', 'AIC246', 'Prevymis', 'AIC-246', 'MK-8228', 'AIC 246', 'UNII-1H09Y5WO1F', '1H09Y5WO1F', '2-((4S)-8-Fluoro-2-(4-(3-methoxyphenyl)piperazin-1-yl)-3-(2-methoxy-5-(trifluoromethyl)phenyl)-4H-quinazolin-4-yl)acetic acid', 'DTXSID40238683', '2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid', '4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-(4-(3-methoxyphenyl)-1-piperazinyl)-3-(2-methoxy-5-(trifluoromethyl)phenyl)-, (4S)-', '(S)-2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(4-(3-methoxyphenyl)piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid', 'Letermovir [INN]', 'Letermovir [USAN:INN]', 'letermovirum', 'Prevymis (TN)', '(4S)-2-(8-FLUORO-2-(4-(3-METHOXYPHENYL)PIPERAZIN-1-YL)-3-(2-METHOXY-5-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHYDROQUINAZOLIN-4-YL)ACETIC ACID', '(4S)-2-{8-Fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-yl}acetic acid', '(S)-[8-fluoro-2-[4-(3-methoxyphenyl)piperazine-1-yl]-3-(2-methoxy-5-trifluoromethylphenyl)-3,4-dihydroquinazoline-4-yl]acetic acid', '(S)-{8-fluoro-2-[4-(3-methoxyphenyl)piperazine-1-yl]-3-(2-methoxy-5-trifluoromethylphenyl)-3,4-dihydroquinazoline-4-yl}acetic acid', 'MK-8828', 'Letermovir(AIC246)', 'LETERMOVIR [MI]', 'LETERMOVIR [JAN]', 'LETERMOVIR [USAN]', 'LETERMOVIR [WHO-DD]', 'Letermovir (JAN/USAN/INN)', 'SCHEMBL379403', 'CHEMBL1241951', 'LETERMOVIR [ORANGE BOOK]', 'DTXCID90161174', 'J05AX18', 'EX-A1871', 's8873', 'AKOS030526995', 'CS-1571', 'DB12070', 'NCGC00378936-01', 'NCGC00378936-02', 'AC-35698', 'AS-56206', 'HY-15233', 'NS00073296', 'D10801', 'D71052', 'A902281', 'EN300-18167086', 'Q15409407', '(4S)-8-Fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4-quinazolineacetic acid', '(S)-{8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-5-trifluoromethylphenyl)-3,4-dihydro-quinazolin-4-yl}acetic acid', '(S)-{8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-5-trifluoromethylphenyl)-3,4-dihydroquinazolin-4-yl}acetic acid', '2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,4-dihydroquinazolin-4-yl]acetic acid', 'AIC246;AIC 246;AIC-246', 'J3.556.145E', 'Letermovir', 'Letermovir', '917389-32-3']	572.204668	3.5313300000000023	both	mcebio	pluskal_mce_1D2_A24_id
YMZMTOFQCVHHFB-UHFFFAOYSA-O	YMZMTOFQCVHHFB	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)cc(C(=O)O)cc1)c1ccc(=[N+](C)C)cc-1o2	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)cc(C(=O)O)cc1)c1ccc(=[N+](C)C)cc-1o2	5-carboxy methylrhodamine	"['5-carboxy methylrhodamine', 'FH8', 'Probes2_000018', 'SCHEMBL3481790', 'SCHEMBL10293759', 'C25H23N2O5', '9-(2,4-dicarboxyphenyl)-3,6-bis(dimethylamino)-10??-xanthen-10-ylium', 'J3.530.975F', '3-(Dimethylamino)-9-(2,4-dicarboxyphenyl)-6H-xanthene-6-ylidenedimethyliminium', 'N,N-Dimethyl-6-(dimethylamino)-9-(2,4-dicarboxylatophenyl)-3H-xanthene-3-ylideneiminium', 'N,N-Dimethyl-6-(dimethylamino)-9-(4-carboxylato-2-carboxyphenyl)-3H-xanthene-3-ylideneiminium', '91809-66-4', '5-TAMRA', '5-carboxytetramethylrhodamine', '2-(3,6-Bis(dimethylamino)xanthylium-9-yl)-5-carboxybenzoate', '3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate', '4-(3,6-Bis(dimethylamino)xanthylium-9-yl)-3-carboxybenzoate', 'MFCD00269769', '2-[3,6-Bis(dimethylamino)xanthen-10-ium-9-yl]-5-carboxy-benzoate', '2-[3,6-bis(dimethylamino)xanthenium-9-yl]-5-carboxybenzoate', '5-TAMRA;4-(3,6-Bis(dimethylamino)xanthylium-9-yl)-3-carboxybenzoate', '5-Carboxytetramethyl Rhodamine', '5-TAMRA Acid', '5(6)-TAMRA Acid', '5-Carboxy-tetramethylrhodamine', 'SCHEMBL22204520', 'CHEBI:51657', 'DTXSID20376330', 'BCP20413', 'BBL104181', 'STL557995', 'AKOS015902459', 'AKOS016000326', 'AKOS032949753', '5-Carboxytetramethylrhodamine; 5-TAMRA', 'BP-23469', 'HY-15942', 'MS-20808', 'FT-0620195', 'F12248', 'A854490', 'J-100075', 'Q27122704', '2-[3,6-Bis(dimethylamino)xanthen-10-ium-9-yl]-5-carboxybenzoate', ""Spiro[isobenzofuran-1(3H),9'-[9h]xanthene]-5-carboxylicacid,3',6'-bis(dimethylamino)-3-oxo-"", '5-carboxy methylrhodamine', '5-TAMRA', '91809-66-4']"	431.160148	2.920200000000001	positive	mcebio	pluskal_mce_1D2_A24_id
GHZHWDWADLAOIQ-UHFFFAOYSA-N	GHZHWDWADLAOIQ	N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1	N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1	1428-67-7	['1428-67-7', 'diarylpropionitrile', '2,3-bis(4-hydroxyphenyl)propionitrile', 'DPN', '2,3-bis(4-hydroxyphenyl)propanenitrile', '2,3-bis(4-hydroxyphenyl)-propionitrile', '2,3-Bis(p-hydroxyphenyl)propionitrile', '52XWB8Q4V8', 'CHEMBL334773', 'C15H13NO2', 'CHEBI:63949', 'Benzenepropanenitrile,4-hydroxy-a-(4-hydroxyphenyl)-', '2,3-Bis-(4-hydroxy-phenyl)-propionitrile', 'DPN compound', 'SR-01000597601', '2,3-Bis(p-hydroxyphenyl)-propionitrile', 'Propionitrile, 2,3-bis(p-hydroxyphenyl)-', 'UNII-52XWB8Q4V8', 'GTPL2825', 'SCHEMBL1940848', 'DTXSID0040387', 'AMF0011', 'HMS3267P04', 'HMS3414M03', 'HMS3650I14', 'HMS3678M03', 'BDBM50106635', 'HB2489', 'MFCD01695412', 'AKOS022488638', 'CS-3514', 'AS-76308', 'HY-12452', 'B4385', 'NS00134106', '(+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile', 'D89075', 'J-007709', 'SR-01000597601-1', 'SR-01000597601-2', 'BRD-A27143604-001-01-2', 'Q25100751', '2,3-Bis(4-hydroxyphenyl)propionitrile, >=98% (HPLC)', '4-HYDROXY-.ALPHA.-(4-HYDROXYPHENYL)BENZENEPROPANENITRILE', 'BENZENEPROPANENITRILE, 4-HYDROXY-.ALPHA.-(4-HYDROXYPHENYL)-', '1428-67-7', 'DPN', '1428-67-7']	239.094629	1.91344	negative	mcebio	pluskal_mce_1D2_A24_id
WJLRTFJPHDSXAF-UHFFFAOYSA-N	WJLRTFJPHDSXAF	O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1	O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1	mAChR-IN-1	"['mAChR-IN-1', '119391-56-9', ""1'-(4-IODOBENZYL)-3-PHENYL-[3,4'-BIPIPERIDINE]-2,6-DIONE"", 'CHEMBL274789', '3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione', ""1'-[(4-IODOPHENYL)METHYL]-3-PHENYL-[3,4'-BIPIPERIDINE]-2,6-DIONE"", 'SCHEMBL9110529', 'BCP30855', 'EX-A3202', 'BDBM50228211', 'FD5014', 'MFCD27992056', 'AKOS027253854', 'CS-3430', 'NCGC00390609-01', 'HY-12426', '1-(4-IODOBENZYL)-3-PHENYL-[3,4-BIPIPERIDINE]-2,6-DIONE', '119391-73-0', 'mAChR-IN-1 (hydrochloride)', 'mAChR-IN-1 hydrochloride', '3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione;hydrochloride', 'HY-12426A', 'MS-29720', 'CS-0094061', 'mAChR-IN-1', 'mAChR-IN-1 (hydrochloride)', '119391-73-0']"	488.096076	3.7683800000000014	positive	mcebio	pluskal_mce_1D2_A24_id
IPSYPUKKXMNCNQ-PFHKOEEOSA-N	IPSYPUKKXMNCNQ	CNC(=O)C1OC(n2cnc3c(NCc4cc(I)ccc4)nc(Cl)nc32)C(O)C1O	CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(I)ccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O	2-Cl-IB-Meca	"['2-Cl-IB-Meca', '163042-96-4', 'Namodenoson', 'Chloro-IB-MECA', 'Cl-IB-MECA', 'CF-102', 'CF102', 'C-Ibza-MU', '(2S,3S,4R,5R)-5-(2-Chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide', 'CI-IB-MECA', 'Namodenoson [USAN]', '2Cl-IB-MECA', ""2-Chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide"", '(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide', 'CHEMBL431733', 'Z07JR07J6C', '1-[2-CHLORO-6-[[(3-IODOPHENYL)METHYL]AMINO]-9H-PURIN-9-YL]-1-DEOXY-N-METHYL-BETA-D-RIBOFURANURONAMIDE', '1-(2-Chloro-6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-1-deoxy-N-methyl-beta-D-Ribofuranuronamide', 'beta-D-Ribofuranuronamide, 1-[2-chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-', 'UNII-Z07JR07J6C', 'beta-D-Ribofuranuronamide, 1-(2-chloro-6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-1-deoxy-N-methyl-', 'CF 102', ""2-Chloro-N6-(3-iodobenzyl)adenosine-5'-N-methylcarboxamide"", 'NAMODENOSON [INN]', 'Namodenoson (CF-102)', 'Namodenoson (USAN/INN)', 'C1-IB-MECA', 'Namodenoson (CF-102)?', '2-Chloro-N(6)-(3-iodobenzyl)-9-(5-(methylcarbamoyl)-beta-D-ribofuranosyl)adenine', 'GTPL457', 'NAMODENOSON [WHO-DD]', 'MLS002153535', 'SCHEMBL1170028', 'BDBM21221', ""2-chloro-N6-(3-iodobenzyl)adenosine-5'-N-methyluronamide"", 'CF-102;2-Cl-IB-MECA', 'DTXSID80167504', 'HMS2235L10', 'HMS3412I05', 'HMS3676I05', 'EX-A2882', 'MFCD01861178', 'AKOS022181265', 'AM84557', 'CS-5932', 'DB12885', 'NCGC00025001-02', 'AC-27390', 'DS-16397', 'HY-12365', 'SMR001230862', 'Chloro-IB-MECA, solid, >=98% (HPLC)', 'C3601', 'NS00069749', 'S0498', 'D11128', 'P10208', 'A848899', 'J-009992', 'Q27076097', '2-chloro-N6-(3-iodobenzyl)adenosine-5-N-methylcarboxamide', '(2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide', '(2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide', '(2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide', '.BETA.-D-RIBOFURANURONAMIDE, 1-(2-CHLORO-6-(((3-IODOPHENYL)METHYL)AMINO)-9H-PURIN-9-YL)-1-DEOXY-N-METHYL-', '1-(2-CHLORO-6-(((3-IODOPHENYL)METHYL)AMINO)-9H-PURIN-9-YL)-1-DEOXY-N-METHYL-.BETA.-D-RIBOFURANURONAMIDE', '1-[2-Chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-?-D-ribofuranuronamide', ""1-[2-Chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-beta-D-ribofuranuronamide;2-Chloro-N6-(3-iodobenzyl)adenosine-5'-N-methyluronamide;2-Cl-IB-MECA;2-Cl-IB-MECA"", 'CF-102(2-Cl-IB-MECA)', 'CF-102; 2-Cl-IB-MECA', '2-Cl-IB-Meca', 'Namodenoson', '163042-96-4']"	544.012279	0.1978599999999996	both	mcebio	pluskal_mce_1D2_A24_id
NKGPJODWTZCHGF-KQYNXXCUSA-N	NKGPJODWTZCHGF	OCC1OC(n2cnc3c2[nH]cnc3=S)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O	6-mercaptopurine riboside	['6-mercaptopurine riboside', 'THIOINOSINE', '574-25-4', '6-Thioinosine', 'Thioinosine [JAN]', 'Ribosyl-6-thiopurine', 'Inosine, 6-thio-', '4988-64-1', 'Mercaptopurine ribonucleoside', 'Mercaptopurine riboside', '6-Mercaptopurine ribonucleoside', 'Thionosine', 'Tioinosine', '(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-mercapto-9H-purin-9-yl)tetrahydrofuran-3,4-diol', '6-MP-Riboside', '6H-Purine-6-thione, 1,9-dihydro-9-ribofuranosyl-', '6-Thiopurine ribonucleoside', '6-MPR', 'Thioinosine (JAN)', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione', 'NSC 4911', 'NSC-4911', '46S541971T', '6-Mercaptoinosine', 'DTXCID3026019', '6-Mercaptopurine riboside (JAN)', '6-MERCAPTOPURINE RIBOSIDE [JAN]', 'CAS-574-25-4', 'CCRIS 2763', 'C10H12N4O4S', 'EINECS 209-371-5', '6TI;6-Mercaptopurine riboside', 'Ribofuranoside, 9H-purine-6-thiol-9', '9H-Purine-6-thiol, 9-ribofuranosyl-', '6-Mercaptopurine 9beta-D-ribofuranoside', '9-beta-D-Ribofuranosyl-9H-purine-6-thiol', 'AI3-50220', '6-hioinosine', '6-Mercapto-9beta-D-ribofuranosyl-9H-purine', '9H-Purine-6(1H)-thione, 9-ribofuranosyl-', '9H-Purine-6-thiol, 9-beta-D-ribofuranosyl-', '9H-Purine-6-thiol, 9-beta-D-ribofuransoyl-', 'UNII-46S541971T', '6-Mercapto-9-(b-D-ribofuranosyl)purine', 'NCGC00096122-03', '9H-Purine-6(1H)-thione, 9-beta-D-ribofuranosyl-', '6H-Purine-6-thione, 1,9-dihydro-9-beta-D-ribofuranosyl-', '9-beta-D-Ribofuranosyl-6-mercaptopurine', '6-Mercaptopurine-9-beta-D-ribofuranoside', '9H-Purine-6(1H)-thione, 9-.beta.-D-ribofuranosyl-', 'THIOINOSINE [MART.]', 'SCHEMBL25230', 'CHEMBL448290', 'Tox21_111558', 'MFCD00005743', 'PDSP1_001039', 'PDSP2_001023', 'AKOS015916465', 'AKOS027327447', 'Tox21_111558_1', '6-Mercaptopurine-9-|A-D-ribofuranoside', '9-.beta.-D-ribofuranosylpurine-6-thione', 'NCGC00096122-05', 'AS-58433', 'NS00033722', 'MERCAPTOPURINE RIBONUCLEOSIDE [WHO-DD]', 'D01678', 'F12892', '6-Mercaptopurine-9-?-D-ribofuranoside (~90%)', '6-Mercaptopurine-9-b-D-ribofuranoside (~90%)', '9-.BETA.-D-RIBOFURANOSYL-6-MERCAPTOPURINE.', 'Q27258956', '9H-PURINE-6(1H)-THIONE, 9-.BETA.-D-RIBOFURANOSYL', '6-Mercaptopurine-9-beta-D-ribofuranoside, >=95.0% (HPLC)', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-sulfanyl-9H-purin-9-yl)oxolane-3,4-diol', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6-thione', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purine-6-thione', '6-\u200bThioinosine', '6-?Thioinosine', 'NKGPJODWTZCHGF-KQYNXXCUSA-N', '6TI; 6-Mercaptopurine riboside', '6-mercaptopurine riboside', '6-\u200bThioinosine', '574-25-4']	284.057926	-1.3280300000000005	both	mcebio	pluskal_mce_1D2_B1_id
SEGYOKHGGFKMCX-UHFFFAOYSA-N	SEGYOKHGGFKMCX	O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1	O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1	JZL184	['JZL184', '1101854-58-3', 'JZL 184', 'JZL-184', '4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate', '7MZ1I2J68A', 'CHEMBL576786', '4-Nitrophenyl 4-(dibenzo[d][1,3]dioxol-5-yl(hydroxy)methyl)piperidine-1-carboxylate', '1-Piperidinecarboxylic acid, 4-(bis(1,3-benzodioxol-5-yl)hydroxymethyl)-, 4-nitrophenyl ester', '4-nitrophenyl 4-(bis(benzo[d][1,3]dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylate', 'BDBM50300355', '4-nitrophenyl 4-(bis(benzo[d][1,3]dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylate.', 'UNII-7MZ1I2J68A', 'JZL 184 hydrate', 'GTPL5207', 'SCHEMBL15094611', 'BDBM60622', 'CHEBI:95015', 'DTXSID10648437', 'HMS3648E14', 'HMS3652L12', 'HMS3748C11', 'HMS3869G03', 'HMS3886O05', 'JZL184 (with 15% inorganics)', 'JZL184; JZL 184', 'BCP28334', 'BUB85458', 'EX-A2084', 'NSC763094', 's4904', 'AKOS024457824', 'CCG-269853', 'CS-3373', 'NSC-763094', '(4-nitrophenyl) 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate', 'NCGC00263237-01', 'NCGC00263237-07', 'AC-32940', 'AS-55915', 'HY-15249', 'US9133148, A', 'SW220159-1', 'SR-01000946358', 'J-002392', 'SR-01000946358-1', 'BRD-K45446451-001-01-9', 'Q27893460', '4-[Bis(1,3-benzodioxol-5-yl)hydroxymethyl]-1-piperidinecarboxylic acid 4-nitrophenyl ester', '4-nitrophenyl 4-(dibenzo[d][1,3]dioxol-5-yl-(hydroxy)methyl)piperidine-1-carboxylate', '4-nitrophenyl-4-(dibenzo[d]-[1,3]dioxol-5-yl(hydroxy)methyl)piperidine-1-carboxylate', '4-Nitrophenyl 4-[bis(1,3-benzodioxol-5-yl)(hydroxy)Methyl]-1-piperidinecarboxylate', 'JZL184', 'JZL 184', '1101854-58-3']	520.14818	1.39702	both	mcebio	pluskal_mce_1D2_B1_id
FGQFOYHRJSUHMR-UHFFFAOYSA-N	FGQFOYHRJSUHMR	O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12	O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12	LESINURAD	['LESINURAD', '878672-00-5', 'RDEA594', 'RDEA 594', 'Zurampic', 'RDEA-594', '2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', 'UNII-09ERP08I3W', 'Lesinurad free acid', '(+)-Lesinurad', '(-)-Lesinurad', '09ERP08I3W', 'Lesinurad, (+)-', 'Lesinurad, (-)-', 'Lesinurad, (4R)-', 'Lesinurad, (4S)-', 'Lesinurad (RDEA594', 'Q59CAT99RS', '2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid', 'CHEBI:90929', 'DUZALLO COMPONENT LESINURAD', '73WY698HZ7', '878672-00-5 (free acid)', '2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]thio]acetic acid', '2-(5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-{[5-broMo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid', 'Acetic acid, 2-((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', '1890222-26-0', '{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid', '2-(((4R)-5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', '2-(((4S)-5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', '1890222-25-9', 'Acetic acid, 2-(((4R)-5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', 'Acetic acid, 2-(((4S)-5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', 'Lesinurad [USAN]', 'Lesinurad [USAN:INN]', 'lesinuradum', 'C17H14BrN3O2S', '((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid', 'Zurampic (TN)', '2-((5-BROMO-4-(4-CYCLOPROPYLNAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)ACETIC ACID', 'LESINURAD [INN]', 'LESINURAD [MI]', 'Lesinurad (USAN/INN)', 'Lesinurad (RDEA594)', 'UNII-Q59CAT99RS', 'LESINURAD [WHO-DD]', 'SCHEMBL842962', 'UNII-73WY698HZ7', 'GTPL7673', 'LESINURAD [ORANGE BOOK]', 'CHEMBL2105720', 'Lesinurad, >=98% (HPLC)', 'BDBM37953', 'M04AB05', 'FGQFOYHRJSUHMR-UHFFFAOYSA-N', 'DTXSID201026091', 'HMS3874M03', 'AMY27876', 'BCP06435', 'EX-A1289', 'US10093631, Compound Lesinurad', 'MFCD22572730', 's4640', 'AKOS027327368', 'CCG-268685', 'CS-1389', 'DB11560', 'SB16705', 'AC-29310', 'AS-56014', 'HY-15258', 'RDEA 594;RDEA-594;RDEA594', 'FT-0776044', 'NS00072999', 'D09921', 'EN300-7399813', 'A857828', 'Q21820633', '((5-bromo-4-(4-cyclopropyl-1-naphthyl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid', '(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-[[5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-acetic acid', '2-((5-BROMO-4-(4-CYCLOPROPYLNAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-3- YL)SULFANYL)ACETIC ACID', '2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-\\ 3-yl]sulfanyl}acetic acid', 'RDEA 594;sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate', 'LESINURAD', 'Lesinurad', '878672-00-5']	402.99901	3.4559500000000023	both	mcebio	pluskal_mce_1D2_B1_id
OQOCQBJWOCRPQY-UHFFFAOYSA-N	OQOCQBJWOCRPQY	CCOC(=O)C(=O)C(C)C(=O)OCC	CCOC(=O)C(=O)C(C)C(=O)OCC	Diethyl 2-methyl-3-oxosuccinate	['Diethyl 2-methyl-3-oxosuccinate', '759-65-9', 'Methyloxalacetic Acid Diethyl Ester', 'diethyl 2-methyl-3-oxobutanedioate', 'Diethyl Methyloxalacetate', 'Diethyl methyloxobutanedioate', 'Butanedioic acid, methyloxo-, diethyl ester', 'Diethyl 3-methyl-2-oxosuccinate', 'Ethyl alpha-ethoxalylpropionate', 'Diethyl 2-methyloxosuccinate', 'Oxalacetic acid, methyl-, diethyl ester', 'Ethyl 2-Ethoxalylpropionate', 'Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester', '1,4-diethyl 2-methyl-3-oxobutanedioate', 'NSC 33946', 'Propanoic acid, 2-(ethoxyoxoacetyl)-, ethyl ester', 'Ethyl .alpha.-ethoxalylpropionate', 'MFCD00009163', 'DIETHYL-2-METHYL-3-OXOSUCCINATE', 'Butanedioic acid, 2-methyl-3-oxo-, diethyl ester', 'EINECS 212-071-7', 'AI3-05834', 'SCHEMBL60410', 'Diethyl2-methyl-3-oxosuccinate', 'Diethyl oxalpropionate, >=95%', 'CHEBI:16879', '2-Oxalpropionic acid diethylester', 'DTXSID50883562', 'NSC33946', 'NSC-33946', 's6012', 'STL183349', '2-Ethoxalylpropionic Acid Ethyl Ester', 'AKOS024015152', 'DS-9920', 'Methyloxo-butanedioic acid diethyl ester', 'SY046328', 'DB-056002', 'HY-128720', 'CS-0012602', 'M0381', 'NS00042179', 'C04067', 'EN300-126196', 'F19543', 'O-6000', 'Oxalacetic acid, methyl-, diethyl ester (8CI)', 'Diethyl oxalpropionate, purum, >=95.0% (GC)', 'Q27102127', '1,4-Butanedioic acid, 3-methyl-2-oxo-, diethyl ester', 'Z1269118429', 'Diethyl oxalpropionate', 'methyl oxalacetic acid diethyl ester', 'HYL 2-METHYL-3-OXOSUCCINATE', 'FT-0632899', 'Diethyl 2-methyl-3-oxosuccinate', 'Diethyl oxalpropionate', '759-65-9']	202.084124	0.3177999999999996	missing	mcebio	pluskal_mce_1D2_B1_id
YGQREOJIRFCRKQ-ZIBKGDFVSA-N	YGQREOJIRFCRKQ	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc3ccc(-c4c(C)ncs4)cc3)C(C)(C)C)CC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4c(C)ncs4)cc3)C(C)(C)C)CC2)n1	SIAIS178	['SIAIS178', '2376047-73-1', 'N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide', 'SIAIS-178', 'CHEMBL4460405', 'SCHEMBL21341092', 'GTPL10526', 'GLXC-26139', 'AKOS040738167', 'compound 19 [PMID: 31539241]', 'MS-31864', 'HY-128756', 'CS-0103903', 'N-(2-Chloro-6-methylphenyl)-2-((6-(4-(8-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methyl-thiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-8-oxooctanoyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide', 'N-(2-Chloro-6-methylphenyl)-2-((6-(4-(8-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-8-oxooctanoyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide', 'SIAIS178', 'SIAIS178', '2376047-73-1']	1011.401448	5.253450000000006	both	mcebio	pluskal_mce_1D2_B1_id
VFCRSIORGUNNGT-UHFFFAOYSA-N	VFCRSIORGUNNGT	COc1c(NC(=O)Nc2c(Cl)cc(Cl)cc2)cc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1	COc1c(NC(=O)Nc2c(Cl)cc(Cl)cc2)cc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1	CE-245677	"['CE-245677', '717899-97-3', 'UNII-GMH17J9LHL', 'GMH17J9LHL', 'CE 245677 [WHO-DD]', '1-(5-(4-amino-7-isopropyl-7H-pyrrolo[2,3-d]-pyrimidine-5-carbonyl)-2-methoxyphenyl)-3-(2,4-dichlorophenyl)urea', '1-(5-(4-Amino-7-isopropyl-pyrrolo(2,3-d)pyrimidine-5-carbonyl)-2-methoxy-phenyl)-3-(2,4-dichlorophenyl)urea', ""Urea, N-(5-((4-amino-7-(1-methylethyl)-7H-pyrrolo(2,3-d)pyrimidin-5-yl)carbonyl)-2-methoxyphenyl)-N'-(2,4-dichlorophenyl)-"", 'SCHEMBL1940683', 'CHEMBL3910075', 'VFCRSIORGUNNGT-UHFFFAOYSA-N', 'AKOS037649227', 'BS-17402', 'HY-112423', 'CS-0046037', 'D80416', 'A935516', '1-[5-(4-Amino-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxy-phenyl]-3-(2,4-dichloro-phenyl)-urea', '1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(2,4-dichlorophenyl)urea', 'CE-245677', 'CE-245677', '717899-97-3']"	512.113044	3.6427200000000015	both	mcebio	pluskal_mce_1D2_B1_id
HTBWBWWADZJXID-UHFFFAOYSA-N	HTBWBWWADZJXID	COc1c2c(cc3c1OCO3)CC(C)C(C)Cc1cc3c(OCO3)c(OC)c1-2	COc1c2c(cc3c1OCO3)CC(C)C(C)Cc1cc3c(OCO3)c(OC)c1-2	schisandrin C	"['schisandrin C', '61301-33-5', 'Wuweizisu C', 'Schizandrin-C;Wuweizisu-C', 'NSC609258', 'schisandrinC', '66138-32-7', 'Schisandrin dervative', 'Schisandrin derivative', 'R-(+)-Wuweizisu C', 'SCHEMBL12280310', 'DTXSID101317497', 'Schisandrin C, >=98% (HPLC)', 'MFCD00272170', 'CCG-268455', 'NSC-609258', 'NCGC00385072-01', 'AC-34835', 'LS-14945', ""[1,3]Dioxolo[4'',5'']benzo[1'',2'':3',4']cycloocta[1',2':4,5]benzo[1,2-d]-1,3-dioxole, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-"", ""[1,3]Dioxolo[4'',5'']benzo[1'',2'':3',4']cycloocta[1',2':4,5]benzo[1,2-d]-1,3-dioxole,5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-"", '3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene', '95152-94-6', ""NCGC00385072-01_C22H24O6_13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxole"", '5,6,7,8-Tetrahydro-1,13-dimethoxy-2,3-methylenedioxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole', 'Schizandrin-C; Wuweizisu-C', 'schisandrin C', 'Schisandrin C', '61301-33-5']"	384.157288	0.9350999999999998	positive	mcebio	pluskal_mce_1D2_B1_id
CIWBSHSKHKDKBQ-DUZGATOHSA-N	CIWBSHSKHKDKBQ	O=C1OC(C(O)CO)C(O)=C1O	O=C1O[C@H]([C@H](O)CO)C(O)=C1O	Erythorbic acid	['Erythorbic acid', 'Isoascorbic acid', 'D-Araboascorbic acid', '89-65-6', 'D-Isoascorbic acid', 'Araboascorbic acid', 'D-Erythorbic acid', 'Isovitamin C', 'D-(-)-Isoascorbic acid', 'Saccharosonic acid', 'Glucosaccharonic acid', '2,3-Didehydro-D-erythro-hexono-1,4-lactone', 'FEMA No. 2410', '(R)-5-((R)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Erycorbin', 'Neo-cebicure', 'D-erythro-Hex-2-enonic acid, .gamma.-lactone', 'D-erythro-hex-2-enonic acid gamma-lactone', 'DTXSID6026537', 'CHEBI:51438', '(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one', 'D-ASCORBIC ACID, ISO', 'D-erythro-hex-2-enono-1,4-lactone', '311332OII1', 'D(-)-Isoascorbic Acid (Erythorbic Acid)', '(2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one', 'Mercate 5', 'Erythroascorbic acid, D-', 'MFCD00005378', 'FEMA Number: 2410', 'CCRIS 6568', 'HSDB 584', 'Erythorbic acid [NF]', 'NSC 8117', 'D-erythro-3-Oxohexonic acid lactone', 'EINECS 201-928-0', 'D-erythro-3-Ketohexonic acid lactone', '3-Oxohexonic acid lactone, D-erythro-', 'BRN 0084271', 'NSC-8117', '3-Keto-D-erythro-hexonic acid gamma-lactone', 'Hex-2-enonic acid gamma-lactone, D-erythro-', '(5R)-5-((1R)-1,2-DIHYDROXYETHYL)-3,4-DIHYDROXYFURAN-2(5H)-ONE', 'UNII-311332OII1', 'D-soascorbic acid', '(5R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (D-Isoascorbic Acid); Ascorbic Acid Impurity F; Sodium Ascorbate Impurity F', 'd-iso-ascorbic acid', 'ERYTHORBATE', 'ISOASCORBIC-ACID', 'D-erythro-Hex-2-enonic acid, g-lactone', '1f9g', 'E315', 'D-Erythro-hex-2-enonic acid, gamma-lactone,', 'EC 201-928-0', 'SCHEMBL18678', 'ERYTHORBIC ACID [II]', '5-18-05-00026 (Beilstein Handbook Reference)', 'ERYTHORBIC ACID [FCC]', 'ISOASCORBIC ACID [MI]', 'ERYTHORBIC ACID [FHFI]', 'ERYTHORBIC ACID [HSDB]', 'ERYTHORBIC ACID [INCI]', 'CHEMBL486293', 'DTXCID306537', 'INS NO.315', 'SCHEMBL3700961', 'ERYTHORBIC ACID [MART.]', 'ERYTHORBIC ACID [USP-RS]', 'INS-315', 'D-(-)-Isoascorbic acid, 98%', 'HY-N7079', 'Tox21_201111', 'AC8021', 'AKOS015856346', 'D-erythro-hex-2-enoic acid ?-lactone', 'CAS-89-65-6', 'NCGC00258663-01', 'D-erythro-Hex-2-enoic acid gamma-lactone', 'D-Isoascorbic acid, >=99%, FCC, FG', 'A0520', 'CS-0014152', 'E-315', 'NS00079026', 'D(-?)?-?Isoascorbic Acid (Erythorbic Acid)', 'ASCORBIC ACID IMPURITY F [EP IMPURITY]', 'C20364', 'EN300-251979', 'A843272', 'Q424531', 'D-Isoascorbic acid 1000 microg/mL in Acetonitrile', 'J-506944', 'Z1255372411', '7179C406-7CCF-4C07-9125-AA71E28FB983', 'Erythorbic acid, United States Pharmacopeia (USP) Reference Standard', '(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one', '(5R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (D-Isoascorbic Acid)', '(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)', 'D-Isoascorbic acid; D-Araboascorbic acid', 'Erythorbic acid', 'Erythorbic acid', '89-65-6']	176.032088	-1.4073999999999995	missing	mcebio	pluskal_mce_1D2_B1_id
IXORZMNAPKEEDV-OBDJNFEBSA-N	IXORZMNAPKEEDV	C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	GIBBERELLIC ACID	['GIBBERELLIC ACID', 'Gibberellin A3', '77-06-5', 'Gibberellin', 'Berelex', 'Brellin', 'Gibberellin X', 'Gib-Tabs', 'Gib-Sol', 'Gibberellic acid GA3', 'Cekugib', 'Gibreskol', 'Grocel', 'Pro-Gibb', 'Pro-Gibb Plus', 'Gibberellins A4A7', 'Gibrescol', 'Gibefol', 'Regulex', 'Ryzup', 'Gibberellinsaeure', 'Activol GA', 'Pgr-iv', 'Acide gibberellique', 'Gibberellins', 'GA3', '(+)-Gibberellic Acid', 'Caswell No. 467', 'Gibbrel', 'Gibberelic acid', 'CHEBI:28833', 'gibberellin 3', 'UNII-BU0A7MWB6L', 'BU0A7MWB6L', 'NCI-C55823', 'CCRIS 4820', 'HSDB 712', 'AI3-52922', 'Acide gibberellique [ISO-French]', 'EINECS 201-001-0', 'MFCD00079329', 'NSC 14190', 'NSC-14190', 'Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-', 'EPA Pesticide Chemical Code 043801', 'BRN 0054346', 'GA [Plant Growth Regulator]', 'Gibberellic acid [BSI:ISO]', 'DTXCID40656', 'GIBBERELLIC ACID, 90%', 'DTXSID0020656', '5-18-09-00269 (Beilstein Handbook Reference)', '2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone', 'Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone', '(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone', '(3S,3aR,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propenoazuleno(1,2-b)furan-4-carboxylic acid', '(3S,3aS,4S,4aS,6S,8aR,8bR,11S)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid', '(3S,3aS,4S,4aS,6S,8aS,8bS,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid', '(3S,3aS,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propeno(1,2-b)furan-4-carboxylic acid', '2beta,4aalpha,7-Trihydroxy-1beta-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone', '2beta,4alpha,7-Trihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone', '2beta,4alpha,7-Trihydroxy-1-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone', 'NCGC00091033-01', 'Gibberellic acid 100 microg/mL in Acetonitrile', 'Gibberellate', '2,4alpha,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10 beta-dicarboxylic acid 1,4alpha-lactone', 'GA (Plant Growth Regulator)', 'GIBBERELLIC ACID (USP-RS)', 'GIBBERELLIC ACID [USP-RS]', 'GA3 gibberellin', 'GIBERELLIN', '(3S,3aS,4S,4aS,6S,8aR,8bR,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno[1,2-b]furan-4-carboxylic acid', '2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid', 'GA(3) gibberellin', 'Gibberelate', 'Gibberelin', 'Gibberillate', 'Gibberellic acid [ISO:BSI]', 'Ralex', 'NSC14190', 'NSC19450', 'Gibberillic acid', 'Gibb-tabs', 'Gibberellic A3', 'Pro-Vide', 'Release LC', '4psb', '2,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-carboxylic acid 1-4-lactone', 'CAS-77-06-5', 'Gibberellin (GA)', '(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.1(5,8).0(1,10).0(2,8))heptadec-13-ene-9-carboxylic acid', '(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid', '(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid', 'Gibb-3-ene-1, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-', 'Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-', 'GIBERILLIC ACID', '(+)-Gibberellin A3', 'Spectrum_000628', '4q0k', 'SpecPlus_000148', '2b-Hydroxygibberellin 1', 'GibberellinsA currencyure', 'PS49_SUPELCO', 'Prestwick0_000965', 'Prestwick1_000965', 'Prestwick2_000965', 'Prestwick3_000965', 'Spectrum2_000311', 'Spectrum3_001301', 'Spectrum4_001444', 'Spectrum5_000027', 'gibberellic acid (ga-3)', 'bmse000317', 'SCHEMBL15577', '1-(4-Fluorophenyl)hydrazine', 'BSPBio_000969', 'BSPBio_002961', 'KBioGR_001927', 'KBioSS_001108', 'MLS001055447', 'MLS002154076', 'DivK1c_006244', 'G7645_SIGMA', 'GIBBERELLIC ACID [MI]', 'SPBio_000302', 'SPBio_002890', 'GIBBERELLIC ACID [ISO]', 'BPBio1_001067', 'MEGxm0_000440', 'GIBBERELLIC ACID [HSDB]', 'GIBBERELLIC ACID [INCI]', 'CHEMBL1232952', 'ACon0_000224', 'ACon1_000551', 'BCBcMAP01_000012', 'KBio1_001188', 'KBio2_001108', 'KBio2_003676', 'KBio2_006244', 'KBio3_002181', 'HMS1571A11', 'HMS2098A11', 'HMS2231J16', 'HMS3039M06', '>90% (HPLC)', 'HY-N1964', 'Tox21_202052', 'Tox21_303023', 'BDBM50561592', 'GEO-04261', 'MD-920', 'NSC-19450', 's4766', 'AKOS024464812', 'AKOS025310145', 'CCG-208472', 'DB07814', 'SMP1_000136', 'USEPA/OPP Pesticide Code: 043801', 'NCGC00091033-02', 'NCGC00091033-03', 'NCGC00091033-04', 'NCGC00091033-05', 'NCGC00091033-06', 'NCGC00091033-07', 'NCGC00091033-09', 'NCGC00256446-01', 'NCGC00259601-01', 'AS-14216', 'NCI60_000922', 'SMR000686070', 'SMR001233386', 'AB00513979', 'CS-0018282', 'A11801', 'Gibberellin, 80% gibberellin A3 basis (TLC)', 'Gibberellic acid 1000 microg/mL in Acetonitrile', 'EN300-19631964', 'Q411138', 'TU 64-3-103-75', 'Gibberellic acid, 90% gibberellin A3 basis (HPLC)', 'Gibberellic acid, PESTANAL(R), analytical standard', 'BRD-K92758126-001-05-5', 'BRD-K92758126-001-06-3', 'BRD-K92758126-001-17-0', '6F94D8A8-3230-4AB5-93C1-46F5E84FE343', 'Gibberellic acid, United States Pharmacopeia (USP) Reference Standard', '2,4A,7-TRIHYDROXY-1-METHYL-8-METHYLENEGIBB-3-ENE-1,10-CARBOXYLIC ACID 1,4-LACTONE', '2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-carboxylic acid 1-4-lactone', 'Gibberellic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '(1.ALPHA.,2.BETA.,4A.ALPHA.,4B.BETA.,10.BETA.)-2,4A,7-TRIHYDROXY-1-METHYL-8-METHYLENEGIBB-3-ENE-1,10-DICARBOXYLIC ACID 1,4A-LACTONE', '(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid', '(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid', '(3S,3aR,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propenoazuleno', '(3S,3aS,4S,4aS,6S,8aS,8bS,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno', '(3S,3aS,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propeno', '2,4 alpha,7-trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10 beta-dicarboxylic acid 1,4 alpha-lactone', '2,4.ALPHA.,7-TRIHYDROXY-1-METHYL-8-METHYLENEGIBB-3-ENE-1,10-DICARBOXYLIC ACID 1,4-.ALPHA.-LACTONE', '2,4alpha,7-TRIHYDROXY-1-METHYL-8-METHYLENEGIBB-3-ENE-1,10-DICARBOXYLIC ACID 1,4-alpha-LACTONE', '2Beta,4aAlpha,7-trihydroxy-1Beta-methyl-8-methylene-4aAlpha,4bBeta-gibb-3-ene-1alpha,10Beta-dicarboxylic acid 1-4a lactone', '2Beta,4Alpha,7-Trihydroxy-1-methyl-8-methylene-4aAlpha,4bBeta-gibb-3-ene-1alpha, 10beta-dicarboxylic acid 1,4a-lactone', '3S,3aS,4S, 4aS,6S,8aR,8bR,11S)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3, 8b-prop-l-enoperhydroindeno-(1,2-b)furan-4-carboxylic acid', '4A,1-(EPOXYMETHANO)-7,9A-METHANOBENZ(A)AZULENE, GIBB-3-ENE-1,10-DICARBOXYLIC ACID DERIV.', 'Gibberellic acid, plant cell culture tested, BioReagent, >=90% gibberellin A3 basis (of total gibberellins.)', '10365-11-4', '(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid', 'GIBBERELLIC ACID', 'Gibberellic acid', '77-06-5']	346.141638	1.0271	negative	mcebio	pluskal_mce_1D2_B1_id
PXMNMQRDXWABCY-UHFFFAOYSA-N	PXMNMQRDXWABCY	CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1	CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1	Tebuconazole	['Tebuconazole', '107534-96-3', 'Folicur', 'Fenetrazole', 'Ethyltrianol', 'Etiltrianol', 'Tebuconazol', 'Elite', '80443-41-0', 'Terbuconazole', 'Terbutrazole', 'Raxil', 'Preventol A 8', 'LYNX', '1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol', 'Tebuconazole [ISO]', 'Corail', 'BAY-HWG 1608', '3-((1H-1,2,4-Triazol-1-yl)methyl)-1-(4-chlorophenyl)-4,4-dimethylpentan-3-ol', 'HWG 1608', 'HSDB 7448', '1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol', 'UNII-401ATW8TRW', '401ATW8TRW', 'SILVACURE', 'SPARTA', 'DTXSID9032113', 'TIMBERTREAT T', 'CHEBI:83779', '1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-3-pentanol', '(RS)-1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol', 'BAY-HWG-1608', 'DTXCID7012113', 'EC 403-640-2', '(RS)-1-p-Chlorophenyl-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol', 'alpha-(2-(4-Chlorophenyl)ethyl)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol', 'Tebuconazole 10 microg/mL in Isooctane', 'Tebuconazole 100 microg/mL in Methanol', 'Tebuconazole 100 Amicrog/mL in Methanol', 'Tebuconazole 100 microg/mL in Isooctane', 'Tebuconazole 10 microg/mL in Acetonitrile', 'Tebuconazole 100 microg/mL in Acetonitrile', 'Horizont', '(RS)- 1-(4-Chlorophenyl)- 4,4-dimethyl-3-(1H, 1,2,4-triazol-1-ylmethyl)pentan- 3-ol', '1-(4-Chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol', '1H-1,2,4-Triazole-1-ethanol, alpha-(2-(4-chlorophenyl)ethyl)-alpha-(1,1-dimethylethyl)-', 'C16H22ClN3O', 'CAS-107534-96-3', 'Silvacur', 'Silvacur (Salt/Mix)', 'TEBUCONAZOLE [MI]', '(.+/-.)-Tebuconazole', 'SCHEMBL21789', 'CHEMBL487186', 'CHEBI:81781', 'TCMDC-143614', 'HY-B0852', 'Tox21_202331', 'Tox21_300487', 'BDBM50486193', 'MFCD02674797', 'AKOS015895348', 'CS-8170', '(RS)-1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1- ylmethyl)pentan-3-ol', 'USEPA/OPP Pesticide Code: 128997', 'NCGC00091496-01', 'NCGC00091496-02', 'NCGC00091496-03', 'NCGC00091496-04', 'NCGC00254491-01', 'NCGC00259880-01', 'Tebuconazole 1000 microg/mL in Toluene', 'AC-12496', 'AS-13966', 'FT-0651883', 'FT-0654015', 'NS00000280', 'T2988', 'EN300-99797', 'C18489', 'H10925', 'A801720', 'Q2697579', 'Z1332916289', '1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazolylmethyl)pentan-3-ol', '1H-1,2,4-Triazole-1-ethanol, .alpha.-(2-(4-chlorophenyl)ethyl)-.alpha.', '(RS)-1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-yl-methyl)pentan-3-ol', '(RS)-1-P-CHLOROPHENYL-4,4-DIMETHYL-3-(1H-1,2,4-TRIAZOL-1- YLMETHYL)PENTAN-3-OL', '1-(4-chloro-phenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-yl-methyl)-pentan-3-ol', '1-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)-4,4-dimethyl-pentan-3-ol', '1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-yl-methyl)-3-pentanol', '1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-yl-methyl)-pentan-3-ol', '1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-yl-methyl)-pentane-3-ol', '1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-l-yl-methyl)-pentan-3-ol', '1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-3-pentanol #', 'A-[2-(4-CHLOROPHENYL)ETHYL]-A-(1,1-DIMETHYLETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL', 'rac-1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol', '(.+/-.)-.alpha.-[2-(4-Chlorophenyl)ethyl]-.alpha.-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol', '.ALPHA.-(2-(4-CHLOROPHENYL)ETHYL)-.ALPHA.-(1,1-DIMETHYLETHYL)- 1H-1,2,4-TRIAZOLE-1-ETHANOL', '.alpha.-(2-(4-Chlorophenyl)ethyl)-.alpha.-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol', '1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;3-((1H-1,2,4-Triazol-1-yl)methyl)-1-(4-chlorophenyl)-4,4-dimethylpentan-3-ol', '1H-1,2,4-TRIAZOLE-1-ETHANOL, .ALPHA.-(2-(4- CHLOROPHENYL)ETHYL)-.ALPHA.-(1,1-DIMETHYLETHYL)-', '1H-1,2,4-Triazole-1-ethanol, .alpha.-(2-(4-chlorophenyl)ethyl)-.alpha.-(1,1-dimethylethyl)-, (.+/-.)-', '1H-1,2,4-Triazole-1-ethanol, alpha-(2-(4-chlorophenyl)ethyl)-alpha-(1,1-dimethyle thyl)-, (+-),', '1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazole-1-ylmethyl)-3-pentanol', 'Tebuconazole', 'Tebuconazole', '107534-96-3']	307.14514	3.2867900000000017	both	mcebio	pluskal_mce_1D2_B2_id
ZBMZVLHSJCTVON-UHFFFAOYSA-N	ZBMZVLHSJCTVON	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1	sotalol	"['sotalol', '3930-20-9', 'beta-Cardone', 'DL-Sotalol', 'Sotalolum', 'Darob mite', 'Sotalolum [INN-Latin]', 'N-(4-(1-Hydroxy-2-(isopropylamino)ethyl)phenyl)methanesulfonamide', '(+-)-Sotalol', 'CCRIS 4204', ""4'-(1-Hydroxy-2-(isopropylamino)ethyl)methane sulfonanilide"", '.beta.-Cardone', 'Sotalol (INN)', 'UNII-A6D97U294I', ""Methanesulfonanilide, 4'-(1-hydroxy-2-(isopropylamino)ethyl)-"", 'DTXSID0023589', 'CHEBI:63622', 'N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide', 'C07AA07', 'A6D97U294I', ""4'-(1-Hydroxy-2-isopropylaminoethyl)methanesulfonanilid"", 'CHEMBL471', '(+/-)-SOTALOL', 'Methanesulfonamide, N-(4-(1-hydroxy-2-((1-methylethyl)amino)ethyl)phenyl)-', 'DTXCID303589', 'N-{4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl}methanesulfonamide', 'NCGC00015919-04', 'Sotalolum (INN-Latin)', 'SOTALOL [INN]', 'Sotalol [INN:BAN]', 'N-(4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)methanesulfonamide', 'Methanesulfonamide, N-[4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]phenyl]-', 'l-Sotalol', 'DL-4-(2-ISOPROPYLAMINO-1-HYDROXYETHYL)METHANESULFONANILIDE', ""4'-(1-HYDROXY-2-(ISOPROPYLAMINO)ETHYL)METHANESULFONANILIDE"", 'N-{4-[1-hydroxy-2-(isopropylamino)ethyl]phenyl}methanesulfonamide', 'N-(4-{1-hydroxy-2-[(1-methylethyl)amino]ethyl}phenyl)methanesulfonamide', 'N-(4-(1-HYDROXY-2-((1-METHYLETHYL)AMINO)ETHYL)PHENYL)METHANESULFONAMIDE', 'Darob mite (TN)', ""4'-[1-Hydroxy-2-(isopropylamino)ethyl]methanesulfonanilide"", 'Sotalolo', 'N-(4-(1-hydroxy-2-(propan-2-ylamino)ethyl)phenyl)methanesulfonamide', 'Sotalol,(+)', 'Sotalol,(-)', 'SOTALOL [VANDF]', 'SOTALOL [MI]', 'Prestwick0_000966', 'Prestwick1_000966', 'Prestwick2_000966', 'Prestwick3_000966', 'SOTALOL [WHO-DD]', 'Lopac0_001055', 'SCHEMBL16407', 'BSPBio_000971', 'cid_66245', 'SPBio_002892', 'BPBio1_001069', 'GTPL7297', 'BDBM25762', 'HMS2089K09', 'Tox21_110261', 'AKOS015897340', 'CCG-205132', 'DB00489', 'SDCCGSBI-0051025.P003', 'NCGC00015919-03', 'NCGC00015919-05', 'NCGC00015919-06', 'NCGC00015919-07', 'NCGC00015919-14', 'NCGC00015919-18', 'NCGC00024899-02', 'NCGC00024899-03', 'AC-19021', 'CAS-3930-20-9', 'SBI-0051025.P002', 'AB00514715', 'NS00000195', 'C07309', 'D08525', 'AB00514715-09', 'AB00514715-10', 'AB00514715_11', 'AB00514715_12', 'EN300-7382649', 'L013427', 'Q413591', 'BRD-A33168282-003-03-2', 'BRD-A33168282-003-06-5', ""4'-[1-Hhydroxy-2-(isopropylamino)ethyl]methanesulfonanilide"", ""4'-[1-Hydroxy-2-(isopropylamino)ethyl]metahnesulfonanilide"", 'N-(4-[1-Hydroxy-2-(isopropylamino)ethyl]phenyl)methanesulfonamide #', 'N-[4-[1-Hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide', 'ALBB-022454', 'DB-049399', '959-24-0', 'Sotalol (hydrochloride)', 'Sotalol hydrochloride', 'Sotalol HCL', 'Betapace', 'Betapace AF', 'Sotalex', 'Sotacor', 'Sorine', 'MJ 1999', 'Sotylize', 'Darob', 'Mead johnson 1999', 'Sotalol.HCl', 'Sotalol, HCl', '(+/-)-Sotalol hydrochloride', 'Sotalol Monohydrochloride', 'Betapace (TN)', 'Sotalol (Betapace)', 'MJ-1999', ""4'-(1-Hydroxy-2-(isopropylamino)ethyl)methanesulfonanilide monohydrochloride"", 'Isopropylaminohydroxyethylmethanesulfonanilide hydrochloride', 'N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide;hydrochloride', 'NSC-337251', 'NSC-760358', 'N-Isopropyl-beta-(4-methanesulfonamidophenyl)ethanolamine hydrochloride', 'HEC37C70XX', 'CHEBI:9207', 'DTXSID8021278', '4-(2-Isopropylamino-1-hydroxyaethyl)methanesulfonailid hydrochlorid', 'DL-MJ-1999', 'N-[4-[1-Hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide hydrochloride', '959-24-0 (HCl)', 'NCGC00094337-02', 'Berlex', 'N-(4-(1-hydroxy-2-(isopropylamino)ethyl)phenyl)methanesulfonamide hydrochloride', 'Methanesulfonamide, N-(4-(1-hydroxy-2-((1-methylethyl)amino)ethyl)phenyl)-, monohydrochloride', 'N-(4-{1-hydroxy-2-[(1-methylethyl)amino]ethyl}phenyl)methanesulfonamide hydrochloride', 'N-{4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl}methanesulfonamide hydrochloride', 'Sotalol hydrochloride 100 microg/mL in Acetonitrile', 'DTXCID801278', 'N-(2-hydroxy-2-{4-[(methylsulfonyl)amino]phenyl}ethyl)propan-2-aminium chloride', 'N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide hydrochloride', 'SMR000326828', 'Sotalol hydrochloride [USAN]', 'SR-01000076116', 'EINECS 213-496-0', 'UNII-HEC37C70XX', ""4'-[1-Hydroxy-2-(isopropylamino)ethyl]methanesulfonanilide monohydrochloride"", 'N-(4-[1-Hydroxy-2-(isopropylamino)ethyl]phenyl)methanesulfonamide hydrochloride', 'N-[4-[1-Hydroxy-2-[(1-methylethyl)amino]ethyl]phenyl]methanesulfonamide hydrochloride', 'Sotalol hydrochloride [USAN:USP]', ""4'-(1-Hydroxy-2-isopropylaminoethyl)methanesulphonanilide hydrochloride"", 'MFCD00242937', 'Sorine (TN)', 'CPD000326828', 'MJ 1999 hydrochloride', '(y)-Sotalol hydrochloride', 'CAS-959-24-0', '(?)-Sotalol hydrochloride', '4-(2-Isopropylamino-1-hydroxyaethyl)methanesulfonailid hydrochlorid [German]', 'CHEMBL1700', 'Sotalol hydrochloride- Bio-X', 'MLS000758296', 'MLS000859969', 'MLS001401380', 'MLS002222318', 'SCHEMBL118761', 'Sotalol hydrochloride (JAN/USP)', 'HMS1571A13', 'Pharmakon1600-01506043', 'SOTALOL HYDROCHLORIDE [MI]', 'SOTALOL HYDROCHLORIDE [JAN]', 'BCP02975', 'HY-B0437', 'Tox21_111267', 'Tox21_200127', 'Tox21_501055', 'NSC337251', 'NSC760358', 's2509', 'SOTALOL HYDROCHLORIDE [VANDF]', 'SOTALOL HYDROCHLORIDE [MART.]', 'AKOS015888287', 'SOTALOL HYDROCHLORIDE [USP-RS]', 'SOTALOL HYDROCHLORIDE [WHO-DD]', 'AC-3541', 'CCG-100907', 'CCG-213603', 'LP01055', 'NC00157', 'NSC 337251', 'NSC 760358', 'WLN: WS1&MR DYQ1MY1&1 &GH', ""Methanesulfonanilide, 4'-(1-hydroxy-2-(isopropylamino)ethyl)-, monohydrochloride"", 'NCGC00094337-01', 'NCGC00094337-03', 'NCGC00257681-01', 'NCGC00261740-01', 'AS-13017', 'BS164418', 'BCP0726000245', 'SOTALOL HYDROCHLORIDE [ORANGE BOOK]', 'SOTALOL HYDROCHLORIDE [EP MONOGRAPH]', 'EU-0101055', 'FT-0603531', 'SOTALOL HYDROCHLORIDE [USP MONOGRAPH]', 'SW197352-4', '( inverted question mark)-Sotalol hydrochloride', 'D01026', 'F21235', 'S 0278', 'SOTYLIZE COMPONENT SOTALOL HYDROCHLORIDE', '(+/-)-Sotalol hydrochloride, analytical standard', 'A845501', 'SOTALOL HYDROCHLORIDE COMPONENT OF SOTYLIZE', 'Q-201730', 'SR-01000076116-2', 'SR-01000076116-3', 'SR-01000076116-8', '(+/-)-Sotalol hydrochloride, >=98% (TLC), powder', 'Q27108309', 'Sotalol Hydrochloride 1.0 mg/ml in Methanol (as free base)', '[(Isopropylamino)hydroxyethyl]methanesulfonanilide hydrochloride', ""4'-[1-Hydroxy-2-(isopropylamino)ethyl]methanesulfonanilide hydrochloride"", ""4'-[2-(Isopropylamino)-1-hydroxyethyl]methanesulfonanilide hydrochloride"", ""4'-[2-(Isopropylamino)-1-hydroxyethyl]methanesulfonanilide monohydrochloride"", '4-[2-(Isopropylamine)-1-hydroxyethyl]methanesulfonanilide hydrochloride', 'N-Isopropyl-.beta.-(4-methanesulfonamidophenyl)ethanolamine hydrochloride', 'p-[1-Hydroxy-2-(isopropylamino)ethyl]methanesulfonanilide hydrochloride', 'Sotalol hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'N-(4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)methanesulfonamide hydrochloride', 'N-[4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide hydrochloride', 'METHANESULFONAMIDE, N-(4-(1-HYDROXY-2-((1-METHYLETHYL)AMINO)ETHYL)PHENYL)-, HYDROCHLORIDE (1:1)', 'sotalol', 'Sotalol (hydrochloride)', '959-24-0']"	272.119463	0.6541799999999997	both	mcebio	pluskal_mce_1D2_B2_id
AALLCALQGXXWNA-QJNFORGASA-N	AALLCALQGXXWNA	CC12CC(c3cocc3)OC(=O)C1CCC1(C)C2C2C=CC1(O)C(=O)O2	C[C@@]12C[C@@H](c3cocc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O)C(=O)O2	Columbin	['Columbin', '546-97-4', '(2S,4AR,6aR,7R,10R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4a,5,6,6a,7,10,10a,10b-octahydro-1H-10,7-(epoxymethano)benzo[f]isochromene-4,12(2H)-dione', '(1R,2S,3S,5S,8R,11R,12R)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione', 'C09077', 'CHEBI:3829', 'SCHEMBL2153783', 'DTXSID70969857', 'HY-N0389', 'AKOS030573585', 'Columbin, >=95% (LC/MS-ELSD)', 'CS-6235', 'AC-34240', 'AS-82882', 'Q27106207', '2-(Furan-3-yl)-7-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,6a,7,10,10a,10b-decahydro-4H-10,7-(epoxymethano)naphtho[2,1-c]pyran-4,12-dione', 'Columbin', 'Columbin', '546-97-4']	358.141638	2.4779900000000006	negative	mcebio	pluskal_mce_1D2_B2_id
XWQVQFBTSBCKLI-FKXNDIMNSA-N	XWQVQFBTSBCKLI	CCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C	CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C	Tat-NR2B9c	['Tat-NR2B9c', '500992-11-0', 'Nerinetide', 'NA-1', 'Tat-NR2B9c TFA', 'FN023', '1834571-04-8', 'Nerinetide [USAN]', 'Tat NR2B9c', 'UNII-D45TI2TWMA', 'D45TI2TWMA', 'Tat-NR2Bct TFA;NA-1 TFA', 'GTPL12332', 'AVA99211', 'FN-023', 'WHO 10857', 'AKOS040740169', 'AS-82902', 'D84054', 'L-tyrosylglycyl-L-arginyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L- glutaminyl-L-arginyl-L-arginyl-L-arginyl-L-lysyl-L-leucyl-L-seryl-L-seryl-L-isoleucyl-L-alpha-glutamyl-L-seryl-L-alpha-aspartyl-L-valine', 'L-Valine, L-tyrosylglycyl-L-arginyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L- glutaminyl-L-arginyl-L-arginyl-L-arginyl-L-lysyl-L-leucyl-L-seryl-L-seryl-L-isoleucyl-L-alpha-glutamyl-L-seryl-L-alpha-aspartyl-', 'Tat-NR2B9c (TFA)', 'Tat-NR2Bct (TFA); NA-1 (TFA)', 'Tat-NR2B9c', 'Tat-NR2B9c (TFA)', '1834571-04-8']	2517.447653	-16.031200000000037	missing	mcebio	pluskal_mce_1D2_B2_id
RZMLVIHXZGQADB-YLUGYNJDSA-N	RZMLVIHXZGQADB	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CCCCN)C(C)CC)C(=O)NC(CC(C)C)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O	Neuromedin N	['Neuromedin N', 'Lys-ile-pro-tyr-ile-leu', '102577-25-3', '92169-45-4', 'Lysyl-isoleucyl-prolyl-tyrosyl-isoleucyl-leucine', 'Neuromedin N (rat, mouse, porcine, canine)', 'H-Lys-Ile-Pro-Tyr-Ile-Leu-OH', 'NmN-125', 'CHEMBL1558364', 'DTXSID20145280', 'HY-P0079', 'AKOS024456846', 'CS-5506', 'NCGC00167134-01', 'MS-31303', 'Q7002397', '(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid', '(S)-2-((2S,3S)-2-((S)-2-((S)-1-((2S,3S)-2-((S)-2,6-diaminohexanamido)-3-methylpentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)-4-methylpentanoic acid', 'Mouse neuromedin N', 'Lys-Ile-Pro-Tyr-Ile-Leu;Neuromedin N (rat, mouse, porcine, canine)', 'Neuromedin N', 'Neuromedin N', '92169-45-4']	745.473812	1.0269800000000082	both	mcebio	pluskal_mce_1D2_B2_id
VERWOWGGCGHDQE-UHFFFAOYSA-N	VERWOWGGCGHDQE	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1	ceritinib	['ceritinib', '1032900-25-6', 'LDK378', 'ZYKADIA', 'LDK-378', 'NVP-LDK378-NX', '5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine', 'LDK 378', 'Ceritinib(LDK378)', 'ceritinibum', 'Ceritinib (LDK378)', 'UNII-K418KG2GET', 'K418KG2GET', 'NVP-LDK-378-NX', 'CHEBI:78432', 'CHEMBL2403108', 'DTXSID10725373', '2,4-Pyrimidinediamine, 5-chloro-N4-(2-((1-methylethyl)sulfonyl)phenyl)-N2-(5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl)-', '5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine', '5-chloro-2-N-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-4-N-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', '5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl)-N4-(2-(propane-2-sulfonyl)phenyl)pyrimidine-2,4-diamine', 'compound 15b (PMID 23742252)', 'compound 15b [PMID 23742252]', '5-Chloro-N~2~-[5-Methyl-4-(Piperidin-4-Yl)-2-(Propan-2-Yloxy)phenyl]-N~4~-[2-(Propan-2-Ylsulfonyl)phenyl]pyrimidine-2,4-Diamine', '5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', '5-Chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine', '5-Chloro-N4-[2-[(1methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine;5-Chloro-N4-[2-[(1methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine', 'Ceritinib [USAN:INN]', 'C28H36ClN5O3S', 'Ceritinib[mi]', '5-chloro-N(2)-(5-methyl-4-(piperidin-4-yl)-2-((propan-2-yl)oxy)phenyl)-N(4)-(2-(propane-2-sulfonyl)phenyl)pyrimidine-2,4-diamine', '5-chloro-N(2)-{5-methyl-4-(piperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N(4)-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', 'N-(2-((5-chloro-2-((2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)propane-2-sulfonamide', 'N-{2-[(5-chloro-2-{[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propane-2-sulfonamide', 'Zykadia (TN)', 'LDK378 Certinib', 'Ceritinib; LDK378', 'LDK378(Ceritinib)', 'CERITINIB [INN]', 'CERITINIB [JAN]', 'CERITINIB [MI]', 'CERITINIB [USAN]', 'CERITINIB [VANDF]', 'CERITINIB [WHO-DD]', 'Ceritinib (JAN/USAN/INN)', 'GTPL7397', 'SCHEMBL1014329', 'CERITINIB [ORANGE BOOK]', 'DTXCID50676118', 'EX-A187', 'L01XE28', 'VERWOWGGCGHDQE-UHFFFAOYSA-N', 'HMS3652H22', 'HMS3673I17', 'HMS3747A11', 'AMY10314', 'BCP07611', 'BDBM50436850', 'MFCD26142648', 'NSC776422', 'NSC777193', 'NSC800072', 'AKOS025396438', 'CCG-264762', 'CS-1406', 'DB09063', 'GS-6356', 'NSC-776422', 'NSC-777193', 'NSC-800072', 'SB16490', 'NCGC00351603-10', 'NCGC00351603-13', 'NCGC00351603-15', 'AC-27469', 'HY-15656', 'FT-0697208', 'NS00040660', 'S7083', 'SW219725-1', 'D10551', 'EN300-7404145', 'A852144', 'J-690011', 'Q21011233', 'Z2235802104', 'N-{2-Methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenyl-2-quinazolinyl)amino]benzamide', '4MK', '5-Chloro-N2-(2-isopropoxy-5-methyl-4-piperidin-4-yl-phenyl)-N4-[2-(propane-2-sulfonyl)-phenyl]-pyrimidine-2,4-diamine', '5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-((propan-2-yl)oxy)phenyl)-N4-(2-(propan-2-ylsulfonyl)phenyl)pyrimidine-2,4-diamine', '5-CHLORO-N2-(5-METHYL-4-(PIPERIDIN-4-YL)-2-(PROPAN-2-YLOXY)PHENYL)-N4-(2-(PROPANE-2- SULFONYL)PHENYL)PYRIMIDINE-2,4-DIAMINE', '5-CHLORO-N4-(2-((1-METHYLETHYL)SULFONYL)PHENYL)-N2-(5-METHYL-2-(1-METHYLETHOXY)-4- (PIPERIDIN-4-YL)PHENYL)PYRIMIDINE-2,4-DIAMINE', '5-CHLORO-N4-(2-((1-METHYLETHYL)SULFONYL)PHENYL)-N2-(5-METHYL-2-(1-METHYLETHOXY)-4-(PIPERIDIN-4-YL)PHENYL)PYRIMIDINE-2,4-DIAMINE', 'Ceritinib;5-Chloro-N2-[2-isopropoxy-5-Methyl-4-(4-piperidyl)phenyl]-N4-(2-isopropylsulfonylphenyl)pyriMidine-2,4-diaMine;Ceritinib', '5-Chloro-N2-[2-isopropoxy-5-Methyl-4-(4-piperidyl)phenyl]-N4-(2-isopropylsulfonylphenyl)pyriMidine-2,4-diaMine', 'ceritinib', 'Ceritinib', '1032900-25-6']	557.222739	4.159640000000003	positive	mcebio	pluskal_mce_1D2_B2_id
GHXZTYHSJHQHIJ-UHFFFAOYSA-N	GHXZTYHSJHQHIJ	NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1	NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1	55-56-1	['55-56-1', 'Chlorhexidine Base', 'Chlorohexidine', 'Nolvasan', 'MFCD00009673', '(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine', 'Epitope ID:115577', 'HMS3373P16', 'AKOS026749998', 'NCGC00016246-12', '2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine', 'SY066631', 'FT-0602988', 'NS00003107', 'D78200', 'Q15646788', '18472-51-0', 'Chlorhexidine (digluconate)', 'HY-B0608', '55-56-1', 'Chlorhexidine (digluconate)', '18472-51-0']	504.203196	2.5753800000000027	negative	mcebio	pluskal_mce_1D2_B2_id
OGBMKVWORPGQRR-UHFFFAOYSA-N	OGBMKVWORPGQRR	CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C)C(C)C	CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C)C(C)C	Teriparatide acetate	['Teriparatide acetate', '52232-67-4', 'TERIPARATIDE', 'Teriparatide acetate hydrate', 'Teriparatide(Forteo)', 'EX-A7393', 'ZDA29494', 'AKOS034831562', 'Human parathyroid hormone-(1-34);hPTH (1-34)', '(4S)-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-3-car', 'H-Ser-Val-Ser-Glu-Ile-Gln-Leu-Met-His-Asn-Leu-Gly-Lys-His-Leu-Asn-Ser-Met-Glu-Arg-Val-Glu-Trp-Leu-Arg-Lys-Lys-Leu-Gln-Asp-Val-His-Asn-Phe-OH', 'Teriparatide [USAN]', 'Forteo', 'Teriparatidum [Latin]', 'Teriparatida [Spanish]', '1-34-Human PTH', 'Human PTH (1-34)', 'HPTH- (1-34)', 'LY 333334', 'ZT-034', 'C181H291N55O51S2', 'C181-H291-N55-O51-S2', 'LS-183974', 'LS-187065', 'LS-187794', 'Parathyroid hormone (1-34); rhPTH (1-34)', 'Human parathyroid hormone-(1-34); hPTH (1-34)', 'Teriparatide acetate', 'Teriparatide', '52232-67-4']	4115.130942	-15.942230000000295	missing	mcebio	pluskal_mce_1D2_B2_id
RBBVPNQTBKHOEQ-BJQOMGFOSA-O	RBBVPNQTBKHOEQ	COc1c(O)cc2CC3c4cc(O)c(OC)cc4CC[N+]3(C)Cc2c1	COc1c(O)cc2C[C@H]3c4cc(O)c(OC)cc4CC[N+]3(C)Cc2c1	Phellodendrine	['Phellodendrine', '6873-13-8', 'Phellodendrine chloride', '(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol', 's9172', 'CCG-267948', '104112-82-5', 'Phellodendrine Hydrochloride', 'l-(-)-N-Methylcoreximine', '(13aS)-2,11-dihydroxy-3,10-dimethoxy-7-methyl-5,6,7,8,13,13a-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium chloride', 'Phellodendrine HCl', '(12BS)-2,11-DIHYDROXY-3,10-DIMETHOXY-6-METHYL-7,8,12B,13-TETRAHYDRO-5H-6-AZATETRAPHEN-6-IUM CHLORIDE', 'Phellodendrine-chloride', '13a-alpha-BERBINIUM, 2,11-DIHYDROXY-3,10-DIMETHOXY-7-METHYL-, CHLORIDE', 'MFCD01732398', 'AKOS037514775', 'CCG-268381', 'AC-34949', 'AS-58064', '1ST164262', 'Q-100771', '(12BS)-2,11-DIHYDROXY-3,10-DIMETHOXY-6-METHYL-5,6,7,8,12B,13-HEXAHYDRO-6-AZATETRAPHEN-6-IUM CHLORIDE', '(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol;chloride', 'Phallodendrin', '(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol', 'AR68S526RB', 'OB-5 Compound', 'N-Methylcoreximine', 'UNII-AR68S526RB', 'SCHEMBL309711', 'CHEBI:80886', 'DTXSID50218855', 'HY-N0427', 'CS-0008950', 'FT-0686675', 'C17046', 'PhellodendrineDISCONTINUED. Please see P294565', 'Q7181238', '(7S,13aS)-5,8,13,13a-Tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-6H-dibenzo[a,g]quinolizinium', '6H-Dibenzo(a,g)quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-', '6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S,13aS)-', 'Phellodendrine (chloride)', 'EX-A3788', 'HY-N0735', 'CS-0009746', 'Phellodendrine', 'Phellodendrine (chloride)', '104112-82-5']	342.169985	0.8466199999999997	positive	mcebio	pluskal_mce_1D2_B2_id
WWOXKWLDMLMYQY-UHFFFAOYSA-N	WWOXKWLDMLMYQY	Cn1cc(-c2nccc(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)c(F)c3)c2)cn1	Cn1cc(-c2nccc(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)c(F)c3)c2)cn1	1225278-16-9	"['1225278-16-9', 'c-Kit-IN-1', 'PDGFR inhibitor 1', ""1-N'-[2,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide"", 'N-(2,5-Difluoro-4-((2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)oxy)phenyl)-N-phenylcyclopropane-1,1-dicarboxamide', 'SCHEMBL2450218', 'CHEMBL4303619', 'WWOXKWLDMLMYQY-UHFFFAOYSA-N', 'BCP05207', 'EX-A2047', 's8721', 'AKOS030526333', 'BCP9000592', 'CCG-269606', 'CS-1408', 'NCGC00378974-02', 'AC-30304', 'AS-55990', 'HY-15240', ""N-[2,5-Difluoro-4-[[2-(1-methyl-1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-N'-phenyl-1,1-cyclopropanedicarboxamide"", 'N17058', 'A921932', 'Q27076996', ""N'1-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N1-phenylcyclopropane-1,1-dicarboxamide"", ""N'1-(2,5-DIFLUORO-4-{[2-(1-METHYLPYRAZOL-4-YL)PYRIDIN-4-YL]OXY}PHENYL)-N1-PHENYLCYCLOPROPANE-1,1-DICARBOXAMIDE"", ""N-(2,5-Difluoro-4-(2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yloxy)phenyl)-N'-phenylcyclopropane-1,1-dicarboxamide"", 'DCC 2618;DCC2618', '1225278-16-9', 'c-Kit-IN-1', '1225278-16-9']"	489.161246	2.843940000000001	both	mcebio	pluskal_mce_1D2_B2_id
JSKUWFIZUALZLX-UHFFFAOYSA-N	JSKUWFIZUALZLX	COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1	COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1	GW843682X	['GW843682X', '660868-91-7', 'GW 843682X', 'GW843682', '5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide', 'GW-843682X', '5-(5,6-dimethoxy-1-benzimidazolyl)-3-[[2-(trifluoromethyl)phenyl]methoxy]-2-thiophenecarboxamide', '5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]-2-thiophenecarboxamide', '5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(trifluoromethyl)-benzyl]oxy}thiophene-2-carboxamide', 'GW843682,  5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(trifluoromethyl)-benzyl]oxy}thiophene-2-carboxamide', '5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-((2-(trifluoromethyl)-benzyl)oxy)thiophene-2-carboxamide', 'Plk Inhibitor III', 'Kinome_3462', 'thiophene deriv., 20', 'MLS006010260', 'BMCL191018 Compound 2', 'CHEMBL514499', 'SCHEMBL1286884', 'Polo-like Kinase Inhibitor III', 'BDBM25120', 'CHEBI:91334', 'DTXSID80431373', 'BCPP000216', 'HMS3265C07', 'HMS3265C08', 'HMS3265D07', 'HMS3265D08', 'HMS3267H10', 'HMS3303O23', 'HMS3305I14', 'HMS3413H06', 'HMS3677H06', 'BCP27639', 'EX-A7699', 'MFCD09971143', 'NSC756404', 'AKOS022178986', 'BCP9000750', 'CS-0070', 'NSC-756404', 'NCGC00242217-01', 'NCGC00242217-02', 'NCGC00242217-04', '3-(2-(Trifluoromethyl)benzyloxy)-5-(5,6-dimethoxy-1H-benzo[d]imidazol-1-yl)thiophene-2-carboxamide', 'HY-11003', 'MS-28855', 'SMR004701333', 'FT-0765666', 'GW843682X, >=98% (HPLC), solid', 'E98801', 'GW 843682X; GW-843682X', 'AB01092184-01', 'A835326', 'SR-03000003273', 'SR-03000003273-1', 'BRD-K90382497-001-01-6', 'Q27163216', 'Polo-like Kinase Inhibitor III - CAS 660868-91-7', '5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxamide', '5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide', '5-(5,6-Dimethoxy-benzoimidazol-1-yl-3-(2-trifluoromethyl-benzyloxy)-thiophene-2-carboxylic acid amide', 'GW 843682X;GW843682;GW-843682X', 'GW843682X', 'GW843682X', '660868-91-7']	477.097012	2.63111	both	mcebio	pluskal_mce_1D2_B3_id
PMWVYONICYRLNY-UHFFFAOYSA-N	PMWVYONICYRLNY	CNc1nc(NCc2ncccn2)c2c(-c3cc4c(cc3)nccc4)c[nH]c2n1	CNc1nc(NCc2ncccn2)c2c(-c3cc4c(cc3)nccc4)c[nH]c2n1	T025	['T025', '2407433-00-3', 'CHEMBL4797564', 'N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine', '2-N-methyl-4-N-(pyrimidin-2-ylmethyl)-5-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine', '8FY', 'SCHEMBL24317677', 'BDBM50589394', 'AKOS040739635', 'MS-26269', 'N2-Methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine', 'HY-112296', 'CS-0044754', 'T-025', 'T025', 'T025', '2407433-00-3']	382.165443	1.5641099999999994	missing	mcebio	pluskal_mce_1D2_B3_id
CUABMPOJOBCXJI-UHFFFAOYSA-N	CUABMPOJOBCXJI	C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N	C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N	Remibrutinib	['Remibrutinib', '1787294-07-8', 'NVP-LOU064-NXA', 'LOU064-NXA', 'Remibrutinib [INN]', 'LOU064', 'Remibrutinib [USAN]', 'I7MVZ8HDNU', 'Remibrutinib (LOU064)', 'N-(3-(6-Amino-5-(2-(N-methylacrylamido)ethoxy)pyrimidin-4-yl)-5-fluoro-2-methylphenyl)-4-cyclopropyl-2-fluorobenzamide', 'N-[3-[6-Amino-5-[2-[methyl(1-oxo-2-propen-1-yl)amino]ethoxy]-4-pyrimidinyl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide', 'N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide', 'Benzamide, N-(3-(6-amino-5-(2-(methyl(1-oxo-2-propen-1-yl)amino)ethoxy)-4-pyrimidinyl)-5-fluoro-2-methylphenyl)-4-cyclopropyl-2-fluoro-', 'UNII-I7MVZ8HDNU', 'Remibrutinib [USAN:INN]', 'CHEMBL4483575', 'SCHEMBL16754888', 'GTPL10457', 'LOU-064', 'EX-A3421', 's9660', 'WHO 11062', 'AKOS040742536', 'example 6 [WO2015079417A1]', 'compound 25 [PMID: 32083858]', 'AC-36985', 'MS-29425', 'HY-128757', 'CS-0103905', 'F88711', 'US9512084, 6', 'A930622', 'LOU-064;N-(3-(6-Amino-5-(2-(N-methylacrylamido)ethoxy)pyrimidin-4-yl)-5-fluoro-2-methylphenyl)-4-cyclopropyl-2-fluorobenzamide', 'Remibrutinib', 'Remibrutinib', '1787294-07-8']	507.208196	2.69754	both	mcebio	pluskal_mce_1D2_B3_id
LQSHXYHWYGKAMX-FQEVSTJZSA-N	LQSHXYHWYGKAMX	COc1cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1	COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1	NIK SMI1	['NIK SMI1', '1660114-31-7', 'CHEMBL4211840', '6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxamide', 'C20H19N3O4', '6-(3-{2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}phenyl)-4-methoxypyridine-2-carboxamide', 'NIK-SMI1', '6-(3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-4-methoxypyridine-2-carboxamide', 'NIKSMI1', 'GTPL9964', 'SCHEMBL16505393', 'TQR0423', 'LQSHXYHWYGKAMX-FQEVSTJZSA-N', 'EX-A3753', 'BDBM50457815', 's8941', 'AKOS040742283', 'AT21503', '(R)-6-(3-((3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)phenyl)-4-methoxypicolinamide', 'MS-25834', 'HY-112433', 'CS-0046051', 'NIK SMI1', 'NIK SMI1', '1660114-31-7']	365.137556	-0.1510499999999995	positive	mcebio	pluskal_mce_1D2_B3_id
GZONLGPIHCCJOI-UHFFFAOYSA-N	GZONLGPIHCCJOI	O=[N+]([O-])c1cnc(Oc2cc3c(cc2)OC(c2ccccc2)CC3)cc1	O=[N+]([O-])c1cnc(Oc2cc3c(cc2)OC(c2ccccc2)CC3)cc1	ORM-10103	['ORM-10103', '488847-28-5', '5-nitro-2-(2-phenylchroman-6-yl)oxypyridine', '5-nitro-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine', 'Pyridine, 2-[(3,4-dihydro-2-phenyl-2H-1-benzopyran-6-yl)oxy]-5-nitro-', 'GTPL6481', 'SCHEMBL4361661', 'DTXSID10591873', 'GZONLGPIHCCJOI-UHFFFAOYSA-N', 'AKOS040733925', 'NCGC00485395-01', 'MS-25362', 'HY-128678', 'CS-0097087', '5-Nitro-2-(2-phenylchroman-6-yloxy)pyridine', '5-nitro-2-(2-phenylchroman-6-yloxy)-pyridine', 'F94188', 'Q27088215', '5-Nitro-2-[(2-phenyl-3,4-dihydro-2H-1-benzopyran-6-yl)oxy]pyridine', 'ORM-10103', 'ORM-10103', '488847-28-5']	348.111007	2.971140000000001	positive	mcebio	pluskal_mce_1D2_B3_id
ZYEMGPIYFIJGTP-UHFFFAOYSA-N	ZYEMGPIYFIJGTP	C=CCc1cc(OC)c(OC)cc1	C=CCc1cc(OC)c(OC)cc1	METHYLEUGENOL	['METHYLEUGENOL', 'Methyl eugenol', '93-15-2', '4-Allyl-1,2-dimethoxybenzene', 'Eugenol methyl ether', '4-Allylveratrole', 'O-Methyleugenol', 'Eugenyl methyl ether', 'Methyl eugenol ether', 'Veratrole methyl ether', 'Methyl eugenyl ether', '1,2-Dimethoxy-4-(2-propenyl)benzene', 'Benzene, 1,2-dimethoxy-4-(2-propenyl)-', '1-Allyl-3,4-dimethoxybenzene', '3,4-Dimethoxyallylbenzene', '1,2-dimethoxy-4-prop-2-enylbenzene', 'Benzene, 4-allyl-1,2-dimethoxy-', '1,3,4-Eugenol methyl ether', '1,2-Dimethoxy-4-allylbenzene', '1-(3,4-Dimethoxyphenyl)-2-propene', '3-(3,4-dimethoxyphenyl)-1-propene', 'ENT 21040', 'FEMA No. 2475', '4-allyl-1,2-dimethoxy-benzene', 'Eugenol methyl', 'NSC 209528', '4-Allyl-1,2-dimethyoxybenzene', '1,2-Dimethoxy-4-(2-propen-1-yl)benzene', '1,2-dimethoxy-4-(prop-2-en-1-yl)benzene', 'MFCD00008652', '29T9VA6R7M', 'CHEBI:4918', 'DTXSID5025607', 'Benzene, 1,2-dimethoxy-4-(2-propen-1-yl)-', 'NSC-8900', 'NSC-209528', 'Benzene, 4-(2-propenyl)-1,2-dimethoxy', '1,4-Eugenol methyl ether', 'O-Methyl eugenol', 'DTXCID505607', 'WLN: 1U2R CO1 DO1', 'TRIDEUTEROMETHYL EUGENOL', 'Allylveratrol', 'Caswell No. 579AB', 'FEMA Number 2475', 'Benzene,2-dimethoxy-4-(2-propenyl)-', 'CAS-93-15-2', 'SMR000112378', 'CCRIS 746', 'HSDB 4504', 'o-Methyl eugenol ether', 'EINECS 202-223-0', 'EPA Pesticide Chemical Code 203900', 'BRN 1910871', 'UNII-29T9VA6R7M', 'AI3-21040', 'Methyleugenol,(S)', 'methyl ester eugenol', 'Eugenol-methyl ether', 'METHYLCHAVIBETOL', 'METHYLEUGENOL [MI]', 'EC 202-223-0', 'Allyl-1,2-dimethoxybenzene', 'METHYLEUGENOL [HSDB]', 'METHYLEUGENOL [IARC]', 'METHYL EUGENOL [FCC]', 'VERATROLE, 4-ALLYL-', 'MLS001065600', 'MLS001333205', 'MLS001333206', 'CHAVIBETOL METHYL ETHER', 'METHYL EUGENOL [INCI]', 'SCHEMBL113794', 'CHEMBL108861', '1,2-Dimethoxy-4-allyl benzene', '4-Allyl-1, 2-dimethoxybenzene', 'SCHEMBL10108224', 'FEMA 2475', 'Methyl eugenol, >=98%, FCC', 'NSC8900', 'HMS2269M09', 'HMS3886M22', 'Methyl eugenol, analytical standard', 'EUGENYL METHYL ETHER [FHFI]', 'HY-N6996', 'Tox21_202347', 'Tox21_300071', 'BDBM50379791', 'ENT-21040', 'NSC209528', '4-Allyl-1,2-dimethoxybenzene, 99%', 'AKOS015838877', '1-(3, 4-Dimethoxyphenyl)-2-propene', 'CS-W017325', 'Dimethoxy-4-(prop-2-en-1-yl)benzene', '1, 2-Dimethoxy-4-(2-propenyl)benzene', 'NCGC00091474-01', 'NCGC00091474-02', 'NCGC00091474-03', 'NCGC00091474-04', 'NCGC00254085-01', 'NCGC00259896-01', 'AC-34351', 'AS-14807', 'D1360', 'FT-0626371', 'NS00009255', 'S5755', 'E80630', 'EN300-698375', 'Q419829', 'W-100251', 'Z1255398904', 'METHYLEUGENOL (CONSTITUENT OF HOLY BASIL LEAF) [DSC]', 'Methyleugenol (4-Allyl-1,2-dimethoxybenzene)', 'Methyl Eugenol Natural', 'BBL027720', 'STK801819', 'DB-002806', 'METHYLEUGENOL', 'Methyl Eugenol', '93-15-2']	178.09938	1.45277	missing	mcebio	pluskal_mce_1D2_B3_id
FURUXTVZLHCCNA-AWEZNQCLSA-N	FURUXTVZLHCCNA	O=C1CC(c2ccc(O)cc2)Oc2c1ccc(O)c2	O=C1C[C@@H](c2ccc(O)cc2)Oc2c1ccc(O)c2	Liquiritigenin	"['Liquiritigenin', '578-86-9', ""4',7-Dihydroxyflavanone"", '(S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one', '(2S)-liquiritigenin', '5-DEOXYFLAVANONE', 'Menerba', '(-)-liquiritigenin', 'LIQUIRTIGENIN', '7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one', 'UNII-T194LKP9W6', 'T194LKP9W6', 'CHEBI:28777', 'MF101', ""(-)-(2s)-7,4'-dihydroxyflavanone"", ""7,4'-Dihydroxyflavanone"", 'CHEMBL252642', '(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one', 'DTXSID90206493', '(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one', '(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (2S)-', ""FLAVANONE, 4',7-DIHYDROXY-"", '4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (S)-', 'DFV', '(2S)-2-(4-hydroxyphenyl)-7-oxidanyl-2,3-dihydrochromen-4-one', '(2S)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one', '(S)-liquiritigenin', 'SCHEMBL74552', 'LIQUIRITIGENIN [INCI]', 'GTPL8899', 'DTXCID90128984', 'FURUXTVZLHCCNA-AWEZNQCLSA-N', 'GLXC-13419', 'BCP18371', 'HY-N0377', 'BDBM50241408', 'LMPK12140061', 'MF-101', 's3929', 'Liquiritigenin, >=97.0% (HPLC)', '4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-,(2S)-', 'AKOS015903151', 'CCG-267019', 'CS-6977', 'DB03601', 'NCGC00370972-01', 'AC-33949', 'AS-18739', '1ST168285', 'NS00068445', 'C09762', 'A826663', 'A831662', 'A869565', '(2S)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one', 'Q6557526', '(S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'STL578166', 'Liquiritigenin', 'Liquiritigenin', '578-86-9']"	256.073559	1.3076499999999998	negative	mcebio	pluskal_mce_1D2_B3_id
NBVTYGIYKCPHQN-UHFFFAOYSA-N	NBVTYGIYKCPHQN	COc1c(O)ccc(-c2c(OC)c(=O)c3c(O)c(OC)c(OC)cc3o2)c1	COc1c(O)ccc(-c2c(OC)c(=O)c3c(O)c(OC)c(OC)cc3o2)c1	Chrysosplenetin	"['Chrysosplenetin', '603-56-5', 'Chrysosplenetin B', ""Quercetagetin 3,6,7,3'-tetramethyl ether"", '5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxychromen-4-one', ""3,6,7,3'-tetra-methylquercetagetin"", '9AA5Z8PMYE', 'CHEBI:3689', ""5,4'-Dihydroxy-3,6,7,3'-tetramethoxyflavone"", '69234-29-3', 'UNII-9AA5Z8PMYE', 'Chrysosptertin B', 'CHRYSOSPLENOL B', '4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-', 'CHEMBL33256', 'SCHEMBL2369883', 'DTXSID80975707', ""3,6,7,3'-tetramethylquercetagetin"", 'HY-N1457', 'LMPK12113009', 'AKOS032948393', '4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-', 'AC-34597', 'MS-26045', 'CS-0016903', 'FT-0777050', 'C10030', 'A868993', 'Q5114941', '5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one', '4H-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-', '5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one', 'Chrysosplenetin', 'Chrysosplenetin', '603-56-5']"	374.100168	0.2225899999999996	both	mcebio	pluskal_mce_1D2_B3_id
XCUCMLUTCAKSOZ-FIRIVFDPSA-N	XCUCMLUTCAKSOZ	COc1c(OC)cc2c(c1)CCN(C)C2Cc1cc(Oc2c(OC)cc3CCN(C)C(Cc4ccc(O)cc4)c3c2)c(O)cc1	COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1	Liensinine	['Liensinine', '2586-96-1', '4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol', 'SCHEMBL12807599', 'EX-A8013N', 'DTXSID80948754', 'CHEBI:186021', '4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol', 'HY-N0484', 'MFCD03427702', 's9411', 'AKOS015903080', 'CCG-270234', 'AC-34403', 'AS-56226', '1ST158085', 'CS-0009003', 'H10631', 'Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinyl)oxy)-, (R-(R*,R*))-', 'Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]-', '5088-90-4', 'Liensinine (Diperchlorate)', 'Liensinine diperchlorate', '4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol;perchloric acid', 'HY-N0485', 's9424', 'CCG-270503', 'MS-31504', 'CS-0009004', 'Liensinine', 'Liensinine (Diperchlorate)', '5088-90-4']	610.304287	2.894170000000001	both	mcebio	pluskal_mce_1D2_B3_id
NLZNSSWGRVBWIX-KRCBVYEFSA-N	NLZNSSWGRVBWIX	COC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)OC)C(=O)CF	COC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF	Z-WEHD-FMK	['Z-WEHD-FMK', '210345-00-9', 'methyl (4S)-5-[[(2S)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoate', 'Caspase-1/ICE Inhibitor Z-WEHD-FMK', 'DTXSID80648727', 'HY-P0111', 'AKOS040764218', 'Caspase-1 inhibitor (fluoromethylketone), Caspase-5 inhibitor (fluoromethylketone)', 'MS-31368', 'CS-0018267', 'benzyloxycarbonyl-Trp-Glu(OMe)-His-Asp(OMe)-fluoromethylketone', 'L-Histidinamide, N-[(phenylmethoxy)carbonyl]-L-tryptophyl-L-|A-glutamyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]methyl ester', 'Methyl (5S,8S,11S,14S)-14-(fluoroacetyl)-11-[(1H-imidazol-5-yl)methyl]-5-[(1H-indol-3-yl)methyl]-8-(3-methoxy-3-oxopropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,13-tetraazahexadecan-16-oate (non-preferred name)', 'Z-WEHD-FMK', 'Z-WEHD-FMK', '210345-00-9']	763.297719	0.8879500000000039	both	mcebio	pluskal_mce_1D2_B3_id
FBUBVLUPUDBFME-UHFFFAOYSA-N	FBUBVLUPUDBFME	COc1cc(O)c(C(C)=O)c(OC)c1	COc1cc(O)c(C(C)=O)c(OC)c1	Xanthoxylin	"['Xanthoxylin', '90-24-4', ""2'-Hydroxy-4',6'-dimethoxyacetophenone"", 'Xanthoxyline', 'Brevifolin', '1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone', '2-Hydroxy-4,6-dimethoxyacetophenone', 'Brevifolin (Zanthoxylum)', '1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one', '2,4-Di-O-methylphloroacetophenone', 'Phloracetophenone dimethyl ether', 'Phloroacetophenone 2,4-dimethyl ether', 'Brevifolin (VAN)', ""4',6'-dimethoxy-2'-hydroxyacetophenone"", '4,6-Dimethoxy-2-hydroxyacetophenone', 'Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-', '1-Acetyl-2-hydroxy-4,6-dimethoxybenzene', 'Acetophenone der.', 'Z8RSY5TZPA', 'MFCD00017243', 'NSC 17392', '2-Acetyl-3,5-dimethoxyphenol', '1-(2-hydroxy-4,6-dimethoxy-phenyl)ethanone', ""Acetophenone, 2'-hydroxy-4',6'-dimethoxy-"", 'CHEBI:10070', 'NSC-17392', '2-Hydroxyl-4,6-dimethoxy-acetophenone', '1-(2-Hydroxy-4,6-dimethylphenyl)-ethanone', 'Ethanone,1-(2-hydroxy-4,6-dimethoxyphenyl)-', 'UNII-Z8RSY5TZPA', '6-Methoxypaeonol', 'EINECS 201-978-3', 'Spectrum_000577', 'SpecPlus_000713', 'AI3-26010', 'XANTHOXYLIN [MI]', 'Spectrum2_000463', 'Spectrum3_000181', 'Spectrum4_001499', 'Spectrum5_000237', ""Acetophenone,6'-dimethoxy-"", 'SCHEMBL44708', 'BSPBio_001701', 'KBioGR_002137', 'KBioSS_001057', 'SPECTRUM200441', 'MLS002207182', 'DivK1c_006809', 'XANTHOXYLINE [WHO-DD]', 'SPBio_000566', 'CHEMBL450288', 'KBio1_001753', 'KBio2_001057', 'KBio2_003625', 'KBio2_006193', 'KBio3_001201', 'DTXSID10237981', 'HY-N1063', 'NSC17392', 'CCG-38702', 's4781', '2-Hydroxy-4, 6-dimethoxyacetophenone', '4, 6-Dimethoxy-2-hydroxyacetophenone', 'AKOS015856339', 'SDCCGMLS-0066937.P001', ""2'-hyroxy-4',6'-dimethoxyacetophenone"", 'PHLOROACETOPHENONE DIMETHYL ETHER', 'NCGC00095824-01', 'NCGC00095824-02', 'AC-35124', 'AS-40799', 'SMR001306755', 'SY048579', ""2'-Hydroxy-4',6'-dimethoxy-Acetophenone"", '(2-hydroxy-4,6-dimethoxy-phenyl)-ethanone', '1-(2-hydroxy-4,6-dimethoxyphenyl)-ethanone', 'CS-0016347', 'D2683', 'FT-0612544', 'NS00039355', '1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone #', ""2'-Hydroxy-4',6'-dimethoxyacetophenone, 97%"", ""2',4'-DIMETHOXY-6'-HYDROXYACETOPHENONE"", 'EN300-6477862', 'A843476', 'AQ-358/42007313', 'SR-05000002434', ""Acetophenone, 2'-hydroxy-4',6'-dimethoxy- (8CI)"", 'SR-05000002434-1', 'BRD-K12260308-001-02-6', 'BRD-K12260308-001-04-2', 'Q18210424', 'Z1255434817', '2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark ,6 inverted exclamation mark -dimethoxyacetophenone', ""2''-HYDROXY-4'',6''-DIMETHOXYACETOPHENONE"", 'Xanthoxylin', 'Xanthoxylin', '90-24-4']"	196.073559	0.1700600000000001	positive	mcebio	pluskal_mce_1D2_B4_id
OMQADRGFMLGFJF-MNPJBKLOSA-N	OMQADRGFMLGFJF	CC1OC(OCC2OC(Oc3cc(O)c4C(=O)CC(c5cc(O)c(O)cc5)Oc4c3)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@@H](c5cc(O)c(O)cc5)Oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Eriocitrin	"['Eriocitrin', 'Eriodictioside', '13463-28-0', 'Eriodictyol-7-O-rutinoside', 'Eriodictyol 7-O-rutinoside', 'CHEBI:28709', 'eriodictyol 7-rutinoside', 'AS293HR5XQ', '(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', '(S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one', 'UNII-AS293HR5XQ', 'Eriodictyol 7-O-beta-rutinoside', ""(S)-3',4',5,7-Tetrahydroxyflavanone-7-[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]"", 'EINECS 236-668-7', 'Eriodictyol glycoside', 'ERIOCITRIN [WHO-DD]', 'SCHEMBL750974', 'Eriocitrin, analytical standard', 'CHEMBL2165586', 'DTXSID60864408', 'OMQADRGFMLGFJF-MNPJBKLOSA-N', 'Eriocitrin, >=98.0% (HPLC)', 'EX-A6774', 'HY-N0636', 'BDBM50462417', 's9211', 'Eriocitrin (Mixture of Diastereomers)', 'AKOS030573687', 'CCG-208387', 'NCGC00163549-01', '(S)-7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-4H-benzopyran-4-one', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-, (S)-', 'AS-75208', 'CS-0009665', 'C09732', 'A910366', 'SR-05000002278', 'Eriocitrin, primary pharmaceutical reference standard', 'SR-05000002278-2', 'Q13567664', 'Glucopyranoside, eriodictyol-7 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', '(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chroman-4-one', '(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-, (2S)-', '4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-, (2S)-', ""Flavanone, 3',4',5,7-tetrahydroxy-, 7-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)"", 'MFCD28016053', '(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one', 'Eriocitrin', 'Eriocitrin', '13463-28-0']"	596.17412	-3.881069999999997	both	mcebio	pluskal_mce_1D2_B4_id
UAHGNXFYLAJDIN-IZZDOVSWSA-N	UAHGNXFYLAJDIN	O=C(C=Cc1ccccc1)c1ccc(O)cc1	O=C(/C=C/c1ccccc1)c1ccc(O)cc1	4'-Hydroxychalcone	"[""4'-Hydroxychalcone"", '2657-25-2', '1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one', ""Chalcone, 4'-hydroxy-"", 'p-Cinnamoylphenol', '38239-52-0', '(E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one', ""(E)-4'-Hydroxychalcone"", '2-Propen-1-one, 1-(4-hydroxyphenyl)-3-phenyl-', ""2-Benzal-4'-hydroxyacetophenone"", '4-Cinnamoylphenol', '2-Benzal-4-Hydroxyacetophenone', '(2E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one', ""trans-4'-Hydroxychalcone"", 'NSC-170285', ""4'-Hydroxychalcone, (E)-"", '2-Propen-1-one, 1-(4-hydroxyphenyl)-3-phenyl-, (E)-', '2K338K8UOA', 'CHEMBL276473', 'CHEBI:34360', ""2-Benzylidene-4'-hydroxyacetophenone"", '(2E)-1-(4-Hydroxyphenyl)-3-phenyl-2-propen-1-one', 'NSC 242264', 'NSC-242264', '2-Propen-1-one, 1-(4-hydroxyphenyl)-3-phenyl-, (2E)-', 'J402.938K', '1-(4-Hydroxyphenyl)-3-phenyl-2-propen-1-one', '(E)-1-(4-hydroxyphenyl)-3-phenyl-2-propen-1-one', '(E)-1-(4-hydroxyphenyl)-3-phenyl-prop-2-en-1-one', ""4/'-Hydroxychalcone"", 'CCRIS 2229', 'Spectrum5_000333', 'UNII-2K338K8UOA', 'BSPBio_001669', 'SPECTRUM200407', '4-Hydroxyphenyl styryl ketone', 'BIDD:ER0083', ""4'-hydroxychalcone, AldrichCPR"", 'DTXSID40859756', 'UAHGNXFYLAJDIN-IZZDOVSWSA-N', 'HY-N7056', 'BDBM50042986', 'CCG-38409', 'MFCD00016484', 'NSC170285', 'NSC242264', 's4937', 'AKOS002234858', '1-(4-Hydroxyphenyl)-3-phenylpropenone', 'SDCCGMLS-0066376.P001', 'NCGC00095473-01', 'NCGC00095473-02', 'NCGC00095473-03', 'MS-10593', '1-(4-Hydroxy-phenyl)-3-phenyl-propenone', '1-(4-Hydroxyphenyl)-3-phenyl-2-propenal', 'CS-0038129', 'H0945', 'NS00116309', '(E)-1-(4-Hydroxy-phenyl)-3-phenyl-propenone', 'S10951', 'A818515', 'SR-05000002471', 'J-016479', 'SR-05000002471-1', 'BRD-K85068298-001-02-7', 'BRD-K85068298-001-03-5', 'Q27116016', 'Z46032324', '(2E)-1-(4-Hydroxyphenyl)-3-phenyl-2-propen-1-one #', ""4'-hydroxy chalcone"", ""hydroxychalcone, 4'-"", ""4'-Hydroxy-trans-chalcone"", ""4'-Hydroxychalcone"", ""4'-Hydroxychalcone"", '2657-25-2']"	224.08373	2.716470000000001	both	mcebio	pluskal_mce_1D2_B4_id
JEJFTTRHGBKKEI-OKILXGFUSA-N	JEJFTTRHGBKKEI	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)Cc1cc(OC)c(OC)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)C[C@@H](C)[C@@H](C)Cc1cc(OC)c(OC)c(OC)c1-2	schisandrin A	['schisandrin A', 'Schizandrin A', '61281-38-7', 'Deoxyschisandrin', 'Deoxyschizandrin', 'Wuweizisu A', '(+)-Deoxyschizandrin', '(-)-Deoxyschisandrin', '(-)-Deoxyschizandrin', '(-)-Dimethylgomisin J', 'UNII-74XQL5DO3S', '74XQL5DO3S', '69176-53-0', 'Dibenzo(a,c)cyclooctene, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, stereoisomer', 'Dimethylgomisin J', 'Dibenzo(a,c)cyclooctene, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,10,11,12-hexamethoxy-', '(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene', '(9R,10s)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene', 'DIBENZO(A,C)CYCLOOCTENE, 5,6,7,8-TETRAHYDRO-1,2,3,10,11,12-HEXAMETHOXY-6,7-DIMETHYL-, (6R,7S,12AR)-', 'hexamethoxy(dimethyl)[?]', 'Di-O-methylgomisin J', 'schisandrin-a', 'Schizandrin-A;Wuweizisu-A;Deoxyschizandrin', 'MLS000728483', 'CHEMBL253908', 'GTPL2769', 'SCHEMBL2404905', 'SCHIZANDRIN A [WHO-DD]', 'DTXSID10219222', 'CHEBI:228907', 'HMS2227F15', 'Schisandrin A, analytical standard', 'HY-N0693', 'Schisandrin A, >=98% (HPLC)', 'BDBM50485611', 'MFCD09026934', 's3822', 'AKOS015960456', 'CCG-268845', 'CS-3658', '1ST40207', 'AC-11192', 'AC-34831', 'BS-17208', 'Dibenzo(a,c)cyclooctene, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, (6R,7S,12aS)-', 'SMR000445690', 'NCGC00385070-01!', 'C3501', 'SR-01000777559', 'SR-01000777559-3', 'Q15410931', 'SCHISANDRIN A (DEOXYSCHISANDRIN) (CONSTITUENT OF NORTHERN SCHISANDRA)', 'SCHISANDRIN A (DEOXYSCHISANDRIN) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC]', '(6R,7S,12aR)-5,6,7,8-Tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene', '(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene', '(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene', 'A14531', 'Schizandrin-A; Wuweizisu-A; Deoxyschizandrin', 'schisandrin A', 'Schisandrin A', '61281-38-7']	416.219889	1.5121000000000009	positive	mcebio	pluskal_mce_1D2_B4_id
ZHUJMSMQIPIPTF-JMBSJVKXSA-N	ZHUJMSMQIPIPTF	CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O	64963-01-5	['64963-01-5', '[D-Ala2]leucine-enkephalin', 'Leuphasyl', 'Tyr-D-Ala-Gly-Phe-Leu', '(D-Ala2)leucine-enkephalin', 'H-Tyr-D-Ala-Gly-Phe-Leu-OH', 'L-Leucine, L-tyrosyl-D-alanylglycyl-L-phenylalanyl-', 'PO4D55T1IG', 'L-tyrosyl-D-alanylglycyl-L-phenylalanyl-L-leucine', 'DALLE', 'D-Ala2, D-Leu5-Enkephalin', 'NSC-374895', 'EINECS 265-291-0', 'NSC 374895', 'UNII-PO4D55T1IG', '[D-Ala2]-Leu-Enkephalin', 'CHEMBL4539258', 'PENTAPEPTIDE-18 [INCI]', 'SCHEMBL11396067', 'BDBM82090', '1-5-(D-ALA2)-DYNORPHIN', 'HY-P0098', 'MFCD00076409', 'N-(N-(N-(N-L-Tyrosyl-D-alanyl)glycyl)-L-phenylalanyl)-L-leucine', 'AKOS030529562', 'CS-5905', 'AC-31944', 'AS-76027', 'NS00055427', 'C76035', '(D-Ala2)-Leu-Enkephalin H-Tyr-D-Ala-Gly-Phe-Leu-OH', 'L-leucine, N-(N-(N-(N-L-Tyrosyl-D-alanyl)glycyl)-L-phenylalanyl)-', '(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid', '(2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hydroxyphenyl)-2-isobutyl-11-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic acid', '(D-Ala2)-Leu-Enkephalin', '(D-Ala2,Leu5)enkephalin', '[D-Ala2]-Leucine enkephalin', '64963-01-5', '[D-Ala2]leucine-enkephalin', '64963-01-5']	569.284949	-0.3459299999999943	both	mcebio	pluskal_mce_1D2_B4_id
HPZJMUBDEAMBFI-WTNAPCKOSA-N	HPZJMUBDEAMBFI	CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO	C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO	DAMGO	['DAMGO', 'DAGO', '78123-71-4', 'glyol', 'Dagol', 'DAMGE', '2-Ala-4-mephe-5-gly-enkephalin', 'Tyr-ala-gly-(nme)phe-gly-ol', 'RX 783006', '(D-Ala(2)-mephe(4)-gly-ol(5))enkephalin', '(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide', 'Enkephalin, ala(2)-mephe(4)-gly(5)-', 'CHEBI:272', 'CHEMBL38874', 'Tyr-D-Ala-Gly-MePhe-Gly-ol', 'Enkephalin, alanyl(2)-methylphenylalanyl(4)-glycine(5)-', '[D-Ala2, NMe-Phe4, Gly-ol5]-enkephalin', '[3H]DAMGO', 'Tyr-D-Ala-Gly-MePhe-Gly(ol)', 'Tyr-D-Ala-Gly-NMe-Phe-Gly-ol', 'Tyr-D-Ala-Gly-(NMe)Phe-Gly-ol', 'Tyr-D-Ala-Gly-N(Me)Phe-Gly-ol', 'Tyr-D-Ala-Gly-N-Me-Phe-Gly-ol', 'Ala(2)-mephe(4)-gly-ol(5) enkephalin', 'Tyr-D-Ala-Gly-N-Methyl-Phe-Gly-ol', 'D-Ala2-MePhe4-Met(0)5-enkephalin-ol', '950492-85-0', 'Enkephalin, Ala(2)-MePhe(4)-Gly-ol(5)-', 'C26H35N5O6', 'H-Tyr-D-Ala-Gly-N-Me-Phe-Glycinol', '2YM5VT3MNR', 'RX783006;Dagol', 'L-Phenylalaninamide, L-tyrosyl-D-alanylglycyl-N-(2-hydroxyethyl)-Nalpha-methyl-', 'Tyr-DAla-Gly-MePhe-Gly-ol', 'SCHEMBL725750', 'GTPL1647', 'Tyr-D-Ala-Gly-NMePhe-Gly-ol', 'BDBM21015', 'H-Tyr-D-Ala-Gly-MePhe-Gly-ol', 'Tyr-D-Ala2-Gly-NMePhe-Gly-ol', 'DTXSID30228775', 'HPZJMUBDEAMBFI-WTNAPCKOSA-N', 'HY-P0210', 'Tyr-D-Ala-Gly-N(CH3)Phe-Gly-ol', 'H-Tyr-D-Ala-Gly-N(Me)Phe-Gly-ol', 'HB2409', 'AKOS024456435', 'NCGC00167303-01', '(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide', 'AS-83278', 'BD173150', 'BD174973', 'CS-0021316', 'Q5204254', '[tyrosyl-3,5-3H(N)]-D-Ala2-Mephe4-glyol5-enkephalin', '3: PN: WO2009046859 PAGE: 98 CLAIMED PROTEIN', '158: PN: US20030176421 PAGE: 54-55 CLAIMED PROTEIN', 'L-TYROSYL-D-ALANYLGLYCYL-N-(2-HYDROXYETHYL)-N.ALPHA.-METHYL-L-PHENYLALANINAMIDE', 'L-Tyrosyl-D-alanylglycyl-N-(2-hydroxyethyl)-Nalpha-methyl-L-phenylalaninamide', '(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-N-methylacetamido}-N-(2-hydroxyethyl)-3-phenylpropanamide', '(2S)-2-amino-N-[(1R)-2-[[2-[[(1S)-1-benzyl-2-(2-hydroxyethylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide', '(S)-2-amino-N-((R)-1-(2-(((S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl)(methyl)amino)-2-oxoethylamino)-1-oxopropan-2-yl)-3-(4-hydroxyphenyl)propanamide', 'Benzenepropanimidic?acid, .alpha.-amino-4-hydroxy-N-[(1R,2Z)-2-hydroxy-2-[[2-[[(1S,2Z)-2-hydroxy-2-[(2-hydroxyethyl)imino]-1-(phenylmethyl)ethyl]methylamino]-2-oxoethyl]imino]-1-methylethyl]-, (.alpha.S)-', 'DAMGO (TFA)', 'DAMGO', 'DAMGO (TFA)', '950492-85-0']	513.258734	-1.5107299999999932	both	mcebio	pluskal_mce_1D2_B4_id
OBGPEBYHGIUFBN-UHFFFAOYSA-N	OBGPEBYHGIUFBN	CC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3)c2=O)c1	CC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3)c2=O)c1	Neobavaisoflavone	"['Neobavaisoflavone', '41060-15-5', ""3'-Prenyldaidzein"", '7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one', 'CHEBI:66614', '7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one', 'eobavaisoflavoe', '7-Hydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-4H-chromen-4-one', '7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one', '3?-Prenylliquiritigenin', ""4',7-Dihydroxy-3'-(3-methyl-2-butenyl)isoflavone"", 'CHEMBL512693', 'SCHEMBL23028387', 'DTXSID30415769', 'GLXC-13259', 'HY-N0720', 'Neobavaisoflavone, >=98% (HPLC)', 'LMPK12050027', 'MFCD00800660', 's9286', 'AKOS032948372', 'CCG-265102', 'CS-3755', 'AC-34893', 'AS-57049', 'XP161915', 'FT-0689387', 'N1122', 'NS00097253', 'A873151', ""7,4'-dihydroxy-3'-(3-methyl-buten-2-yl)isoflavone"", 'Q27135233', ""7,4'-dihydroxy-3'-(gamma,gamma-dimethylallyl)isoflavone"", ""7,4'-dihydroxy-3'-gamma,gamma-dimethylallyl isoflavone"", '7-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-4H-chromen-4-one', '7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-chromen-4-one', 'Neobavaisoflavone', 'Neobavaisoflavone', '41060-15-5']"	322.120509	3.4918200000000024	both	mcebio	pluskal_mce_1D2_B4_id
ZEXLJFNSKAHNFH-SYKYGTKKSA-N	ZEXLJFNSKAHNFH	NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1	NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1	Endomorphin 1	['Endomorphin 1', 'Endomorphin-1', '189388-22-5', 'Tyr-Pro-Trp-Phe-Nh2', 'L-Phenylalaninamide, L-tyrosyl-L-prolyl-L-tryptophyl-', 'tyrosyl-prolyl-tryptophyl-phenylalaninamide', 'H-Tyr-Pro-Trp-Phe-NH2', 'CHEMBL316446', '(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide', 'MFCD01321063', '(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-(1H-indol-3-yl)propanamide', '(S)-1-(L-tyrosyl)-N-((S)-1-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)pyrrolidine-2-carboxamide', '(S)-N-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamide', 'endomorphin -1', 'YPWF-NH2', 'L-Phenylalaninamide,L-tyrosyl-L-prolyl-L-tryptophyl-', 'L-Tyrosyl-L-prolyl-L-tryptophyl-L-phenylalaninamide', 'GTPL1623', 'DTXSID10415505', 'CHEBI:177580', 'C34H38N6O5', 'HY-P0185', 'BDBM50095155', 'HB2410', 'AKOS024456355', 'NCGC00163676-01', 'NCGC00163676-02', 'AS-80638', 'Q4531852', '(S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid [(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethyl]-amide', '1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid [1-((S)-(S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethyl]-amide', '1-[2-Amino-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid [1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethyl]-amide', 'ENDOMORPHIN - 1', 'Endomorphin 1', 'Endomorphin 1', '189388-22-5']	610.290368	0.6196400000000042	both	mcebio	pluskal_mce_1D2_B4_id
DJXDNYKQOZYOFK-GUBZILKMSA-N	DJXDNYKQOZYOFK	NC(N)=NCCCC(N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O	NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O	Arg-gly-glu-ser	['Arg-gly-glu-ser', '93674-97-6', 'H-ARG-GLY-GLU-SER-OH', 'Arginyl-glycyl-glutamyl-serine', 'RGES peptide', '(4S)-4-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid', 'SCHEMBL14028314', 'DTXSID70918229', 'HY-P0309', 'MFCD00076454', 'L-Serine, N-(N-(N-L-arginylglycyl)-L-alpha-glutamyl)-', '(6S,12S,15S)-1,6-diamino-12-(2-carboxyethyl)-15-(hydroxymethyl)-1-imino-7,10,13-trioxo-2,8,11,14-tetraazahexadecan-16-oic acid', '4-({2-[(2-Amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-5-[(1-carboxy-2-hydroxyethyl)imino]-5-hydroxypentanoic acid', 'Arg-Gly-Glu-Ser (TFA)', 'Arg-Gly-Glu-Ser(TFA)', 'HY-P0309A', 'MS-30191', 'CS-0045129', '(4S)-4-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid', 'Arg-gly-glu-ser', 'Arg-Gly-Glu-Ser (TFA)', None]	447.207761	-4.605199999999994	both	mcebio	pluskal_mce_1D2_B4_id
GHCZAUBVMUEKKP-GYPHWSFCSA-N	GHCZAUBVMUEKKP	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	GLYCOCHENODEOXYCHOLIC ACID	['GLYCOCHENODEOXYCHOLIC ACID', 'Glycochenodeoxycholate', '640-79-9', 'Chenodeoxycholylglycine', 'Glycine chenodeoxycholate', 'GCDCA', '12-Deoxycholylglycine', '12-Desoxycholylglycine', 'Chenodeoxyglycocholic acid', 'Glycylchenodeoxycholic acid', 'CHEMBL1552', 'CHEBI:36274', '451ZNJ667Y', 'Chenodeoxyglycocholate', 'N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-glycine', 'UNII-451ZNJ667Y', 'ST 24:1;O3;G', 'GCDA', 'Glycylchenodeoxycholate', 'Glykochenodesoxycholsaure', 'Chenoglycodeoxycholic acid', '16564-43-5', 'SCHEMBL236354', 'GTPL4545', 'DTXSID301020165', 'HY-N2334', '(23R)-Hydroxychenodeoxycholylglycine', 'BDBM50375590', 'LMST05030008', 's5794', 'AKOS040758608', 'Glycine, N-((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)-', 'CS-6319', 'DB02123', '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid', 'MS-28150', 'NCI60_028901', 'NS00069559', 'C05466', 'F85524', 'G-5220', 'N-(3a,7a-dihydroxy-5b-cholan-24-oyl)-Glycine', 'Q5572600', '3a,7a-Dihydroxy-N-(carboxymethyl)-5b-cholan-24-amide', 'N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycine', 'N-(carboxymethyl)-3a,7a-dihydroxy-5b-Cholan-24-amide', '[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetic acid', 'GLYCINE, N-(3.ALPHA.,7.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OYL)-', 'GLYCINE, N-((3.ALPHA.,5.BETA.,7.ALPHA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)-', '2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid', 'GLYCOCHENODEOXYCHOLIC ACID', 'Glycochenodeoxycholic acid', '640-79-9']	449.314123	3.594100000000001	both	mcebio	pluskal_mce_1D2_B4_id
YMGFTDKNIWPMGF-UCPJVGPRSA-N	YMGFTDKNIWPMGF	O=C(C=Cc1c(C=Cc2cc(O)c(O)cc2)c(O)c(O)cc1)OC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1c(/C=C/c2cc(O)c(O)cc2)c(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O	Salvianolic acid A	['Salvianolic acid A', '96574-01-5', 'SALVIANOLIC ACID', 'Dan Phenolic Acid A', '(R)-3-(3,4-Dihydroxyphenyl)-2-(((E)-3-(2-((E)-3,4-dihydroxystyryl)-3,4-dihydroxyphenyl)acryloyl)oxy)propanoic acid', '(+)-Salvianolic acid A', 'Salvianolic-acid-A', 'CHEMBL457077', 'CHEBI:9017', '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid', '51622542XO', 'MFCD20527310', 'AC1NQZ3H', 'UNII-51622542XO', 'Dan phenolic acid A hydrate', 'SCHEMBL19235589', 'EX-A8013D', 'YMGFTDKNIWPMGF-UCPJVGPRSA-N', 'DTXSID701316580', 'BCP15440', 'HY-N0318', 'BDBM50414250', 'MFCD08458447', 's9055', 'AKOS016009674', 'CCG-269648', 'DB15246', 'Salvianolic acid A, analytical standard', '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]prop-2-enoyl]oxy-propanoic acid', '1ST40005', 'AS-75007', 'CS-0008816', 'A858684', 'Q-100906', 'Q27108214', '(2R)-3-(3,4-Dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid;Salvianolic Acid A', '(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-{2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid', '(alphaR)-alpha-[[(2E)-3-[2-[(1E)-2-(3,4-Dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic Acid', '(R)-3-(3,4-Dihydroxyphenyl)-2-(((E)-3-(2-((E)-3,4-dihydroxystyryl)-3,4-dihydroxyphenyl)acryloyl)oxy)propanoicacid', 'BENZENEPROPANOIC ACID, .ALPHA.-(((2E)-3-(2-((1E)-2-(3,4-DIHYDROXYPHENYL)ETHENYL)-3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-3,4-DIHYDROXY-, (.ALPHA.R)-', 'BENZENEPROPANOIC ACID, .ALPHA.-((3-(2-(2-(3,4-DIHYDROXYPHENYL)ETHENYL)-3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-3,4-DIHYDROXY-, (R-(E,E))-', 'Benzenepropanoic acid, alpha-((3-(2-(2-(3,4-dihydroxyphenyl)ethenyl)-3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (R-(E,E))-', 'Salvianolicacid', 'Salvianolic acid A', 'Salvianolic acid A', '96574-01-5']	494.121297	0.3495999999999999	negative	mcebio	pluskal_mce_1D2_B5_id
DTGKSKDOIYIVQL-QXFUBDJGSA-N	DTGKSKDOIYIVQL	CC1(C)C2CCC1(C)C(O)C2	CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2	(-)-Borneol	['(-)-Borneol', '464-45-9', 'L-Borneol', 'Borneol', 'Linderol', 'NGAI camphor', 'l-2-Camphanol', 'Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S,2R,4S)-', '1-Bornyl alcohol', 'l-2-Bornanol', '[(1s)-endo]-(-)-borneol', 'Borneol, (-)-', '(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol', '(1S,2R,4S)-borneol', 'UNII-1Y84986J9Q', 'CHEBI:15394', 'DL-Borneol', 'BORNEOL L-FORM', '507-70-0', 'BORNEOL, L-', 'EINECS 207-353-1', 'Borneol, (1S,2R,4S)-(-)-', '1Y84986J9Q', 'Borneo camphor', 'Bornyl alcohol', 'Sumatra camphor', 'DTXSID3022035', 'L(-)-Borneol', 'MFCD00003759', 'endo-(1S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol', 'FEMA NO. 2157, (-)-', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1S,2R,4S)-', '(-)-Borneol 100 microg/mL in Acetonitrile', 'DTXCID102035', '((1S)-endo)-(-)-Borneol', '(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol', 'endo-2-Bornanol', 'Endo-2-camphanol', '(1S,2R,4S)-(-)-Borneol', 'Endo-2-hydroxycamphane', 'CAS-464-45-9', '(1S-endo)-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol', '(1S,2R,4S)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-ol', 'Borneol (contains ca. 20% Isoborneol)', 'NCGC00167417-01', '()-Borneol', 'endo-2-Hydroxy-1,7,7-trimethylnorbornane', 'Borneol (8CI)', 'Endo-(-)-Bornan-2-ol', '(-)-Borneol, 99%', 'BORNEOL L-FORM [MI]', 'Rel-(1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol', 'SCHEMBL839194', 'CHEMBL3186705', 'BDBM36266', 'HY-N1368B', '(-)-Borneol, analytical standard', 'DTGKSKDOIYIVQL-QXFUBDJGSA-N', 'HMS3885A16', 'Tox21_112422', 'Tox21_302285', 'MFCD00066426', 's3977', 'AKOS026745399', 'CCG-266255', 'CS-7797', '(-)-Borneol, predominantly endo, 97%', 'NCGC00255110-01', 'BS-42464', 'NS00080511', 'EN300-105274', '1,7,7-Trimethyl-endo-Bicyclo[2.2.1]heptan-2-ol', 'Q27089413', '(1S,2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol', 'Borneol (20% Isoborneol) 1000 microg/mL in Methanol', 'F0001-2352', 'Z1255364889', '1,7,7-Trimethyl-(1R,2S,4R)-rel-Bicyclo[2.2.1]heptan-2-ol', '(1S,3R,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol', '(-)-Borneol', '(-)-Borneol', '464-45-9']	154.135765	2.1935	missing	mcebio	pluskal_mce_1D2_B5_id
WDKYDMULARNCIS-GQCTYLIASA-N	WDKYDMULARNCIS	CCOC(=O)C=Cc1cc(O)c(O)cc1	CCOC(=O)/C=C/c1cc(O)c(O)cc1	Ethyl caffeate	"['Ethyl caffeate', '102-37-4', '66648-50-8', 'Ethyl 3,4-dihydroxycinnamate', 'Ethyl 3-(3,4-dihydroxyphenyl)acrylate', 'ethyl trans-caffeate', 'Caffeic acid ethyl ester', 'ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', '(E)-ethyl 3-(3,4-dihydroxyphenyl)acrylate', '(E)-Ethyl Dihydroxycinnamate', '2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester', '76GBB1JU5Y', 'CHEMBL17347', 'CHEBI:69656', 'Ethyl (2e)-3-(3,4-Dihydroxyphenyl)prop-2-Enoate', 'UNII-76GBB1JU5Y', '4gqq', '(E)-ethyl caffeate', 'CAEE', 'ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate', '3,4-Dihydroxycinnamic acid ethyl ester', '3-(3,4-Dihydroxy-phenyl)-acrylic acid ethyl ester', 'ETHYL CAFFEATE [INCI]', 'SCHEMBL782032', 'HY-N6966A', 'DTXSID70876375', 'CHEBI:132714', '(E)-ethyl 3,4-dihydroxycinnamate', 'HY-N6966', 'BDBM50029196', 'MFCD00045754', 'NSC619661', 'AKOS005167063', 'AKOS025310508', 'CCG-266637', 'CS-W019100', 'NSC-619661', 'AC-34380', 'AS-18100', 'AS-69825', 'Ethyl 3,4-dihydroxycinnamate, AldrichCPR', '1ST167830', ""Ethyl 1-(3',4'-Dihydroxyphenyl)Propenate"", 'CS-0181967', 'Ethyl (E)-3-(3,4-dihydroxyphenyl)acrylate', 'ethyl 3-(3,4-dihydroxyphenyl)-2-propenoate', 'NS00126254', 'S5640', 'ethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate', ""Ethyl 1-(3'',4''-dihydroxyphenyl)propenate"", '(E)-Ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate', 'Q5404446', '(E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid ethyl ester', 'Ethyl caffeate', 'Ethyl Caffeate', '102-37-4']"	208.073559	0.6945699999999999	negative	mcebio	pluskal_mce_1D2_B5_id
WTEVQBCEXWBHNA-JXMROGBWSA-N	WTEVQBCEXWBHNA	CC(C)=CCCC(C)=CC=O	CC(C)=CCC/C(C)=C/C=O	Citral	['Citral', 'GERANIAL', '5392-40-5', 'trans-Citral', '(2E)-3,7-dimethylocta-2,6-dienal', '141-27-5', '3,7-dimethylocta-2,6-dienal', 'Citral a', 'geranialdehyde', 'alpha-Citral', '(E)-Citral', 'geranal', 'Geranaldehyde', 'Lemsyn GB', 'Genanial', '(E)-Geranial', '2,6-Octadienal, 3,7-dimethyl-', 'beta-Geranial', '(E)-3,7-Dimethylocta-2,6-dienal', '147060-73-9', 'Citral alpha', '3,7-Dimethyl-2,6-octadienal', '(E)-Neral', 'Citral (natural)', '2,6-Octadienal, 3,7-dimethyl-, (2E)-', 'Lemarome n', 'Caswell No. 221B', 'Citral-A', 'FEMA Number 2303', 'trans-3,7-Dimethyl-2,6-octadienal', 'NCI-C56348', '2,6-Octadienal, 3,7-dimethyl-, (E)-', '3,7-Dimethyl-trans-2,6-octadienal', '(E)-3,7-Dimethyl-2,6-octadienal', 'FEMA No. 2303', 'CCRIS 1043', 'HSDB 993', 'UNII-T7EU0O9VPP', '2,6-Dimethyloctadien-2,6-al-8', '3,7-Dimethyl-1,2,6-octadienal', 'NSC 6170', 'EINECS 205-476-5', 'EINECS 226-394-6', '(2e)-geranial', 'EPA Pesticide Chemical Code 040510', 'UNII-758ZMW724E', 'BRN 1721871', 'BRN 1721873', 'CITRAL GERANIAL', 'CHEBI:16980', 'AI3-01011', 'AI3-28519', '758ZMW724E', 'T7EU0O9VPP', 'cis/trans-3,7-Dimethyl-2,6-octadienal', 'trans-Citral  = trans-3,7-Dimethyl-octa-2,6-dien-1-al', 'NSC6170', 'EC 205-476-5', 'EC 226-394-6', '3-01-00-03053 (Beilstein Handbook Reference)', '4-01-00-03569 (Beilstein Handbook Reference)', 'NSC-6170', 'Citral, analytical standard', 'lemonal', 'DTXCID304836', 'cis,trans-Citral', 'DTXSID6024836', 'CITRAL NATURAL', 'Z-Citral', 'Natural Citral', 'CAS-5392-40-5', 'LEMAROME', 'CITRAL SINTETICO', 'MFCD00006997', 'alpha -Citral', 'Citral N', '.alpha.-Citral', '3,2,6-octadienal', '(2E)-3,7-Dimethyl-2,6-octadienal', 'Citral, cis + trans', 'CITRAL PQ EXTRA', 'Citral, 95%', 'trans-Citral (Geranial)', 'CITRAL (MART.)', 'SCHEMBL23073', 'CITRAL GERANIAL [MI]', 'CITRAL (E109)', '3,7-Dimethyl-2,6 octadienal', 'GTPL6327', 'CHEMBL1080997', '2,6-Octadienal,3,7-dimethyl-', 'DTXSID20881217', 'CHEBI:137934', 'WLN: VH1UY1&3Y1&U1', 'HY-N7083', '3,7-dimethyl-(e)-2,6-octadienal', 'Tox21_202093', 'Tox21_300095', '3,7-dimethyl-(2e)-2,6-octadienal', 'trans-3,7-dimethyl-octa-2,6-dienal', 'AKOS000119519', 'CCG-266236', 'Citral, natural, >=96%, FCC, FG', 'CS-W010948', 'LMPR0102010003', '(2E)-3,7-dimethyl-octa-2,6-dienal', 'Citral 1000 microg/mL in Acetonitrile', 'Citral, Vetec(TM) reagent grade, 94%', 'NCGC00091550-01', 'NCGC00091550-02', 'NCGC00091550-03', 'NCGC00091550-04', 'NCGC00254026-01', 'NCGC00259642-01', 'AS-35309', '(2E)-3,7-dimethyl-2,6-octadien-1-al', '2,6- OCTADIENAL, 3,7-DIMETHYL-', 'NS00076551', 'S5138', '2,6-OCTADIENAL, 3,7-DIMETHYL-(E)', 'EN300-20399', 'C01499', '2-CIS-3,7-DIMETHYL-2,6-OCTADIEN-1-AL', 'A829835', 'Q410888', 'Q-200867', 'F0001-1403', 'Z104478042', '2,6-Octadienal,3,7-dimethyl-,reaction products with et alc.', 'GRQ', 'citral-b', 'cis-3,7-Dimethyl-2,6-octadienal', '3,6-octadienal', 'Citral Ex Litsea(Citral )', '3,7- dimethylocta-2,6-dienal', 'BBL011666', 'STK802499', 'Citral', 'Citral', '5392-40-5']	152.120115	2.878000000000001	missing	mcebio	pluskal_mce_1D2_B5_id
ZMXJAEGJWHJMGX-UHFFFAOYSA-N	ZMXJAEGJWHJMGX	COC(=O)c1cc(OC)c(O)c(OC)c1	COC(=O)c1cc(OC)c(O)c(OC)c1	Methyl syringate	['Methyl syringate', '884-35-5', 'Methyl 4-hydroxy-3,5-dimethoxybenzoate', 'Methyl 3,5-dimethoxy-4-hydroxybenzoate', 'Syringic acid methyl ester', 'Benzoic acid, 4-hydroxy-3,5-dimethoxy-, methyl ester', 'methyl 4-hydroxy-3,5-dimethoxy-benzoate', 'W5A196MP8A', 'CHEBI:45820', 'MFCD00017199', 'Methyl 3,5-dimethoxy-4-hydroxybenzoate; Methyl syringate', 'NSC-16946', 'SBB016976', 'AI3-36426', 'bmse010225', 'NOVOPRIME F 258', 'UNII-W5A196MP8A', 'SCHEMBL159392', 'Syringic acid monomethyl ester', 'CHEMBL1236122', 'DTXSID00237016', 'HMS3886A03', 'NSC611398', 's4787', 'AKOS002911941', 'CCG-266660', 'CS-W002116', 'DB08589', 'DS-2684', 'HY-W002116', 'NSC-611398', 'methyl 3,5-dimethoxy-4-hydroxy-benzoate', 'SY032894', 'methyl (4-hydroxy-3,5-dimethoxy)benzoate', '530-57-4, Me', 'FT-0633079', 'M2806', 'NS00004670', '4-Hydroxy-3,5-dimethoxybenzoic Acid Methyl Ester', 'Q27097791', 'DB-057070', 'Methyl syringate', 'Methyl syringate', '884-35-5']	212.068473	-0.2459400000000002	missing	mcebio	pluskal_mce_1D2_B5_id
KGSXMPPBFPAXLY-UHFFFAOYSA-N	KGSXMPPBFPAXLY	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	147403-03-0	"['147403-03-0', 'Azilsartan', 'TAK-536', 'TAK 536', 'Azilsartan (TAK-536)', 'CHEMBL57242', 'F9NUX55P23', 'TAK536', '2-ethoxy-3-[[4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid', 'CHEBI:68850', ""2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylic acid"", ""1H-Benzimidazole-7-carboxylic acid, 1-((2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol- 3-yl)(1,1'-biphenyl)-4-yl)methyl)-2-ethoxy-"", '2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid', ""2-Ethoxy-3-[2'-(5-oxo-4,5-dihydro-[1,2,4]oxadiazol-3-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", 'Azilsartan [USAN]', 'Azilsartan [USAN:INN]', 'UNII-F9NUX55P23', 'HSDB 8208', 'Azilsartan- Bio-X', 'Azilsartan free acid', 'Azilva (TN)', 'AZILSARTAN [MI]', 'AZILSARTAN [INN]', 'AZILSARTAN [JAN]', 'AZILSARTAN [VANDF]', 'AZILSARTAN [MART.]', 'AZILSARTAN [WHO-DD]', ""2-Ethoxy-1-[[2'-(4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid"", 'Azilsartan (JAN/USAN/INN)', 'SCHEMBL167538', 'GTPL6901', 'Azilsartan, >=98% (HPLC)', 'AMY4360', 'DTXSID70163712', 'HMS3651J16', 'HMS3747I09', 'BCP03826', 'WDC59945', 'BDBM50055441', 'CX1016', 'MFCD20278186', 's3046', 'AKOS007930882', 'AKOS024458220', 'AM84439', 'BCP9000002', 'CCG-269296', 'CS-1396', 'KS-5381', 'SB20804', 'NCGC00386206-03', 'NCGC00386206-04', ""1-[[2'-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl]-2-ethoxy-1H-benzimidazole-7-carboxylic Acid"", ""2-Ethoxy-1-((2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-biphenyl-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid"", 'AC-25912', 'BA164233', 'HY-14914', 'BCP0726000135', 'DB-063707', 'FT-0662457', 'FT-0662458', 'SW219493-1', 'D08864', 'AB01566867_01', 'EN300-6482027', 'L001451', 'Q27074832', 'Z1575099375', ""1-[[2'-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl) [1,1'-biphenyl]-4-yl]methyl]-2-ethoxy-1H-benzimidazole-7-carboxylic acid"", ""2-ETHOXY-1-((2'-(5-OXO-2,5-DIHYDRO-1,2,4-OXADIAZOL-3-YL)BIPHENYL-4-YL)METHYL)-1H-BENZIMIDAZOLE-7-CARBOXYLIC ACID"", ""2-Ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methyl)- 1H-benzimidazole-7-carboxylic acid"", ""2-Ethoxy-1-[[2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid"", ""2-Ethoxy-1-[[2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl4-yl]methyl]benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-{[2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid"", ""2-Ethoxy-3-[2''-(5-oxo-4,5-dihydro-[1,2,4]oxadiazol-3-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", ""2-Ethoxy-3-[2'-(5-oxo-2,5-dihydro-[1,2,4]oxadiazol-3-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", '147403-03-0', 'Azilsartan', '147403-03-0']"	456.14337	3.331400000000001	both	mcebio	pluskal_mce_1D2_B5_id
LOCQRDBFWSXQQI-UHFFFAOYSA-N	LOCQRDBFWSXQQI	COc1c(N2CCNCC2)cc(NS(=O)(=O)c2c(C)c3c(ccc(Cl)c3)s2)cc1	COc1c(N2CCNCC2)cc(NS(=O)(=O)c2c(C)c3c(ccc(Cl)c3)s2)cc1	209481-20-9	['209481-20-9', 'Sb 271046', 'SB-271046', 'SB271046', '5-chloro-N-(4-methoxy-3-(piperazin-1-yl)phenyl)-3-methylbenzo[b]thiophene-2-sulfonamide', '5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide', 'L3SK5KX24S', 'CHEMBL431298', 'SB 737050', '5-Chloro-N-(4-methoxy-3-(1-piperazinyl)phenyl)-3-methylbenzo(b)thiophene-2-sulfonamide', 'Benzo[b]thiophene-2-sulfonamide, 5-chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl-', '5-chloro-n-(4-methoxy-3-(1-piperazinyl)phenyl)-3-methylbenzo[b]thiophene-2-sulfonamide', 'SB-271,046', 'UNII-L3SK5KX24S', 'GTPL276', 'SCHEMBL194700', 'SB271046 HCl', 'BDBM28583', 'SB 271046 HCl', 'DTXSID301026006', 'HMS3651D19', 'HMS3884D20', 'BCP03713', 'EX-A2155', 'PDSP1_001373', 'PDSP2_001357', 's2856', 'AKOS005266659', 'CCG-269251', 'SB19511', '5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-2-benzothiophenesulfonamide', 'NCGC00386219-06', 'AC-35952', 'HY-14336', 'SW219941-1', 'A848287', 'L000544', 'Q855568', '5-CHLORO-N-[4-METHOXY-3-(PIPERAZIN-1-YL)PHENYL]-3-METHYL-1-BENZOTHIOPHENE-2-SULFONAMIDE', '5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide hydrochloride', '5-chloro-N~2~-(4-methoxy-3-piperazinophenyl)-3-methyl-1-benzothiophene-2-sulfonamide', '209481-24-3', 'SB 271046 (Hydrochloride)', 'SB 271046 HYDROCHLORIDE', 'SB-271046A', 'SB-271046 Hydrochloride', '5-chloro-N-(4-methoxy-3-(piperazin-1-yl)phenyl)-3-methylbenzo[b]thiophene-2-sulfonamide hydrochloride', 'X289JNP23G', '5-Chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methylbenzo[b]thiophene-2-sulfonamide hydrochloride', '5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride', '5-chloro-N-(4-methoxy-3-piperazin-1-ium-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;chloride', 'Benzo(b)thiophene-2-sulfonamide, 5-chloro-N-(4-methoxy-3-(1-piperazinyl)phenyl)-3-methyl-, hydrochloride (1:1)', 'SB-271046Hydrochloride', 'UNII-X289JNP23G', 'C20H22ClN3O3S2.HCl', 'C20H23Cl2N3O3S2', 'CHEMBL542139', 'SCHEMBL6977773', 'SB-271046 HCl', 'BCP12719', 'HB1764', 'HY-14336A', 'AKOS015924475', 'BCP9000018', 'CS-0634', 'SS-4788', '5-Chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl-benzo[b]thiophen-2-sulfonamide hydrochloride', 'BCP0726000158', 'DB-014413', 'FT-0721273', 'FT-0730856', 'E98823', 'SB-271046A, >=98% (HPLC)', 'A912083', 'J-013735', '5-chloro-n-(4-methoxy-3-(1-piperazinyl)phenyl)-3-methylbenzo[b]thiophene-2-sulfonamide hcl', '5-Chloro-3-methyl-benzo[b]thiophene-2-sulfonic acid (4-methoxy-3-piperazin-1-yl-phenyl)-amide hydrochloride', '5-Chloro-3-methylbenzo[b]thiophene-2-sulfonic Acid (4-Methoxy-3-piperazin-1-ylphenyl)amide Hydrochloride', '5-Chloro-3-methylbenzo[b]thiophene-2-sulfonic acid (4methoxy-3-piperazin-1-ylphenyl)amide hydrochloride', '5-chloro-3-methylbenzo[b]thiophene-2-sulfonic acid(4methoxy-3-piperazin-1-ylphenyl)amide hydrochloride', '5-chloro-N-(4-methoxy-3-piperazin-1-yl-phenyl)-3-methyl-2-benzothiophene sulfonamide hydrochloride', '5-Chloro-N-[4-methoxy-3-(1-piperazi nyl)phenyl]-3-methyl-benzo[b]thiophen-2-sulfonamid e hydrochloride', 'SB 271046A', '209481-20-9', 'SB 271046 (Hydrochloride)', '209481-24-3']	451.079111	2.2673500000000004	both	mcebio	pluskal_mce_1D2_B5_id
VCPMZDWBEWTGNW-UHFFFAOYSA-N	VCPMZDWBEWTGNW	O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	41332-24-5	['41332-24-5', 'NP118809', '1-[4-(Diphenylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanone', 'NP-118809', 'Z-160', '1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one', 'Z160', 'Piperazine, 1-(diphenylmethyl)-4-(1-oxo-3,3-diphenylpropyl)-', 'MK-6721', 'TX3R141LEP', 'NMED-160', '39-1B4', '1-[4-(diphenylmethyl)piperazin-1-yl]-3,3-diphenylpropan-1-one', '1-(4-Benzhydryl-piperazin-1-yl)-3,3-diphenylpropan-1-one', 'UNII-TX3R141LEP', 'CHEMBL604710', 'GTPL7765', 'SCHEMBL4180792', 'DTXSID70407284', 'VCPMZDWBEWTGNW-UHFFFAOYSA-N', 'HMS3748O17', 'BCP08259', 'EX-A2422', 'BDBM50461289', 'MFCD03387795', 'MK6721', 'AKOS003297641', 'CS-1361', 'DB12743', 'NCGC00378879-01', 'AC-36066', 'AS-49769', 'HY-14462', 'NP 118809', 'FT-0667690', 'NS00071642', 'N10437', 'NP118809; 39-1B4', 'EN300-6492997', '39-1-B4', 'A1-19036', 'Q27088019', 'Z27755997', '1-(4-benzhydryl-piperazin-1-yl)-3,3-diphenyl-propan-1-one', '1-[4-[di(phenyl)methyl]piperazin-1-yl]-3,3-di(phenyl)propan-1-one', 'STK411255', '41332-24-5', 'NP118809', '41332-24-5']	460.251464	5.923560000000006	positive	mcebio	pluskal_mce_1D2_B5_id
OVUNRYUVDVWTTE-UHFFFAOYSA-N	OVUNRYUVDVWTTE	CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2c(F)cc(NC(=O)c3ccccc3-c3cnccc3)cc2)CC1	CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2c(F)cc(NC(=O)c3ccccc3-c3cnccc3)cc2)CC1	JNJ-31020028	['JNJ-31020028', '1094873-14-9', 'JNJ 31020028', 'JNJ31020028', '73F8XED6YP', 'N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide', 'CHEMBL1823342', 'N-(4-(4-((N,N-Diethylcarbamoyl)(phenyl)methyl)piperazin-1-yl)-3-fluorophenyl)-2-(pyridin-3-yl)benzamide', 'N-(4-(4-(2-(diethylamino)-2-oxo-1-phenylethyl)piperazin-1-yl)-3-fluorophenyl)-2-(pyridin-3-yl)benzamide', 'UNII-73F8XED6YP', 'OVUNRYUVDVWTTE-UHFFFAOYSA-N', 'N-(4-{4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl}-3-fluorophenyl)-2-pyridin-3-ylbenzamide', 'SCHEMBL1173864', 'EX-A712', 'BCP14600', 'EX-A3333', 'BDBM50352371', 'MFCD18782744', 's6416', 'AKOS026750301', 'CS-3499', 'NCGC00390574-01', '1-Piperazineacetamide, N,N-diethyl-4-(2-fluoro-4-((2-(3-pyridinyl)benzoyl)amino)phenyl)-alpha-phenyl-', 'AS-56367', 'HY-14450', 'F15275', 'J-690028', 'Q27266173', '(-)-N-{4-[4-(Diethylcarbamoyl-phenyl-methyl)-piperazin-1-yl]-3-fluoro-phenyl}-2-pyridin-3-yl-benzamide', '1-PIPERAZINEACETAMIDE, N,N-DIETHYL-4-(2-FLUORO-4-((2-(3-PYRIDINYL)BENZOYL)AMINO)PHENYL)-.ALPHA.-PHENYL-', 'N-(4-{4-[(diethylcarbamoyl)(phenyl)methyl]piperazin-1-yl}-3-fluorophenyl)-2-(pyridin-3-yl)benzamide', 'N-{4-[4-(Diethylcarbamoyl-phenyl-methyl)-piperazin-1-yl]-3-fluoro-phenyl}-2-pyridin-3-yl-benzamide', 'JNJ-31020028', 'JNJ-31020028', '1094873-14-9']	565.285304	4.621040000000003	positive	mcebio	pluskal_mce_1D2_B5_id
YZQLWPMZQVHJED-UHFFFAOYSA-N	YZQLWPMZQVHJED	CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1	CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1	Dalcetrapib	['Dalcetrapib', '211513-37-0', 'JTT-705', 'RO4607381', 'RO-4607381', 'Dalcetrapib (JTT-705, RO4607381)', 'JTT705', 'JTT 705', 'S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate', '2-Methylpropanethioic acid S-[2-[1-(2-ethylbutyl)cyclohexylcarboxamido]phenyl] ester', '3D050LIQ3H', 'CHEMBL313006', 'S-(2-(1-(2-ethylbutyl)cyclohexane-1-carboxamido)phenyl) 2-methylpropanethioate', 'S-[2-({[1-(2-ethylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2-methylpropanethioate', 'S-(2-(1-(2-ethylbutyl)cyclohexanecarboxamido)phenyl) 2-methylpropanethioate', 'S-2-(1-(2-ethylbutyl)cyclohexanecarboxamido)phenyl 2-methylpropanethioate', 'Thioisobutyric acid S-(2-{[1-(2-ethyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester', 'C23H35NO2S', 'RG-1658', 'DALCETRAPIB [MI]', 'DALCETRAPIB [INN]', 'Dalcetrapib (USAN/INN)', 'Dalcetrapib [USAN:INN]', 'DALCETRAPIB [USAN]', 'Dalcetrapib (JTT-705)', 'UNII-3D050LIQ3H', 'DALCETRAPIB [WHO-DD]', 'SCHEMBL528622', 'CHEBI:95001', 'Dalcetrapib, >=97% (HPLC)', 'GTPL12972', 'DTXSID70943475', 'EX-A092', 'YZQLWPMZQVHJED-UHFFFAOYSA-N', 'BCPP000268', 'HMS3656F06', 'AMY21305', 'BDBM50092197', 'MFCD06407886', 's2772', 'Dalcetrapib pound JTT-705 pound(c)', 'AKOS015966940', 'BCP9000580', 'CCG-264995', 'CS-0916', 'DB12181', 'PB12356', 'NCGC00386198-05', 'AC-27462', 'AS-55940', 'HY-14950', 'FT-0769704', 'NS00069699', 'SW219843-1', 'A25148', 'D09708', 'J-510086', 'Q5210285', 'BRD-K18849474-001-01-0', 'JTT-705;S-2-(2-ethylbutyl)-2-formamidocyclohexyl 2-methyl-2-phenylpropanethioate', 's-[2-[1-(2-ethylbutyl)cyclohexanecarbonylamino]-phenyl] 2-methylthiopropionate', 'PROPANETHIOIC ACID, 2-METHYL-, S-(2-(((1-(2-ETHYLBUTYL)CYCLOHEXYL)CARBONYL)AMINO)PHENYL) ESTER', 'JTT-705; RO4607381', 'Dalcetrapib', 'Dalcetrapib', '211513-37-0']	389.23885	6.187980000000006	positive	mcebio	pluskal_mce_1D2_B5_id
HLXSCTYHLQHQDJ-UHFFFAOYSA-N	HLXSCTYHLQHQDJ	COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1	COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1	YK-4-279	['YK-4-279', '1037184-44-3', '4,7-dichloro-3-hydroxy-3-(2-(4-methoxyphenyl)-2-oxoethyl)indolin-2-one', 'YK 4-279', '4,7-dichloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one', 'CHEMBL2011500', '4,7-Dichloro-1,3-dihydro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2H-indol-2-one', '4,7-dichloro-1,3-dihydro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2H-indole-2-one', 'C17H13Cl2NO4', 'CS-0667', 'MLS006010813', 'SCHEMBL3486735', 'CHEBI:94301', 'DTXSID80660065', 'EX-A524', 'HMS3741G19', 'BCP13213', 'BDBM50379275', 'MFCD18382120', 'NSC765436', 's7679', 'AKOS024457962', 'CCG-268236', 'NSC-765436', 'NCGC00346886-01', 'NCGC00346886-04', 'NCGC00346886-09', 'AC-33063', 'AS-17053', 'HY-14507', 'SMR004701745', 'FT-0753857', 'F51067', 'BRD-A62182663-001-02-2', 'Q27166120', 'YK-4-279', 'YK-4-279', '1037184-44-3']	365.022163	2.462260000000001	both	mcebio	pluskal_mce_1D2_B6_id
RUEYEZADQJCKGV-UHFFFAOYSA-N	RUEYEZADQJCKGV	O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	Daprodustat	['Daprodustat', '960539-70-2', 'GSK1278863', 'GSK-1278863', 'JESDUVROQ', 'Duvroq', 'daprodustatum', 'GSK 1278863', 'UNII-JVR38ZM64B', 'JVR38ZM64B', 'N-((1,3-Dicyclohexylhexahydro-2,4,6-trioxopyrimidin-5-yl)carbonyl)glycine', '(1,3-dicyclohexyl-2,4,6-trioxohexahydropyrimidine-5-carbonyl)glycine', 'Glycine, N-((1,3-dicyclohexylhexahydro-2,4,6-trioxo-5-pyrimidinyl)carbonyl)-', '2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido]acetic acid', '2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetic acid', 'Daprodustat [USAN:INN]', 'N-[(1,3-Dicyclohexylhexahydro-2,4,6-trioxopyrimidin-5-yl)carbonyl]glycine', 'Duvroq (TN)', 'DAPRODUSTAT [INN]', 'DAPRODUSTAT [JAN]', 'DAPRODUSTAT [USAN]', 'DAPRODUSTAT [WHO-DD]', 'Daprodustat; GSK1278863', 'Daprodustat (JAN/USAN/INN)', 'GTPL8455', 'Daprodustat (GSK1278863)', 'CHEMBL3544988', 'SCHEMBL21725048', 'CHEBI:229223', 'DTXSID501337360', 'AMY27907', 'BCP16766', 'EX-A1121', 'BDBM50606586', 's8171', 'AKOS027439964', 'CCG-268574', 'CS-5453', 'DB11682', 'SB19761', 'AC-30915', 'BG166670', 'HY-17608', 'MS-26596', 'NS00073632', 'D10874', 'A902761', 'Q27076986', 'N-[(1,3-dicyclohexyl-2,4,6-trioxohexahydropyrimidin-5-yl)carbonyl]glycine', '{[(1,3-dicyclohexyl-2,4,6-trioxohexahydropyrimidin-5-yl)carbonyl]amino}acetic acid', 'Daprodustat;(1,3-dicyclohexyl-2,4,6-trioxohexahydropyrimidine-5-carbonyl)glycine', 'MFCD29924726', 'DB-096637', 'J3.560.573H', 'Daprodustat', 'Daprodustat', '960539-70-2']	393.189986	1.2595999999999992	negative	mcebio	pluskal_mce_1D2_B6_id
VZTUIEROBZXUFA-UHFFFAOYSA-N	VZTUIEROBZXUFA	COc1c(OC)c2c(cc1)CC1c3cc4c(cc3CCN1C2)OCO4	COc1c(OC)c2c(cc1)CC1c3cc4c(cc3CCN1C2)OCO4	Canadine	['Canadine', 'Tetrahydroberberine', '522-97-4', 'Xanthopuccine', 'Canadin', 'dl-Canadine', '29074-38-2', 'Berberine, tetrahydro-', 'dl-Tetrahydroberberine', 'NSC 94918', '(d,l)-Tetrahydroberberine', '6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-', 'CHEMBL275097', 'V2SSH085X8', '9,10-Dimethoxy-2,3-(methylenedioxy)berbine', 'DTXSID5022724', 'CHEBI:22998', 'Berbine, 9,10-dimethoxy-2,3-(methylenedioxy)-', 'NSC 36351', 'Canadine dl-form', 'NSC36351', 'NSC-36351', 'NSC-94918', '5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo(g)benzo-1,3-dioxolo(5,6-a)quinolizine', '6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-', '5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine', '9,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline', '16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene', 'DTXCID802724', '5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo[g]benzo-1,3-dioxolo[5,6-a]quinolizine', '6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-', 'EINECS 208-338-2', 'UNII-V2SSH085X8', 'NCGC00016486-01', 'CAS-522-97-4', 'Prestwick_186', '(+-)-Canadine', '(+/-)-Canadine', '(.+-.)-Canadine', 'Tetrahydroberberine THB', 'Tetrahydroberberine,THB', 'CANADINE [MI]', '(+-)-Tetrahydroberberin', '(.+/-.)-Canadine', 'Prestwick0_000672', 'Prestwick1_000672', 'Prestwick2_000672', 'Prestwick3_000672', 'CANADINE (DL-)', 'Canadine, (.+-.)-', 'TimTec1_005946', 'Oprea1_387569', 'Oprea1_388593', '(.+-.)-Tetrahydroberberine', 'BSPBio_000763', 'MLS001202314', 'SCHEMBL232164', 'SPBio_002684', 'CANADINE DL-FORM [MI]', 'BPBio1_000841', 'CANADINE, (+/-)-', 'VZTUIEROBZXUFA-UHFFFAOYSA-N', 'HMS1550O06', 'HMS1570G05', 'HMS2097G05', 'HMS2852B23', 'HMS3358B11', 'HMS3886O13', 'HY-N0925', 'NSC94918', 'Tox21_110451', 'BDBM50203122', 'MFCD00067284', 's5153', 'AKOS000277103', 'AKOS021856290', 'Tox21_110451_1', 'CCG-202815', 'NCGC00173359-04', 'NCGC00173359-06', 'NCGC00173359-08', 'AC-34748', 'NCI60_003328', 'NCI60_042115', 'SMR000393885', 'VS-08674', 'Berbine,10-dimethoxy-2,3-(methylenedioxy)-', 'FT-0659151', 'FT-0664216', 'NS00080322', 'BRD-A69950438-001-04-5', 'BRD-A69950438-001-11-0', 'Q27109653', 'Berbine,10-dimethoxy-2,3-(methylenedioxy)-, (.+-.)-', '6H-Benzo[g]-1,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-', '6H-Benzo[g]-1,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10,dimethoxy-, (.+-.)-', '(1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^{2,10.0^{4,8.0^{15,20]henicosa-2,4(8),9,15(20),16,18-hexaene', '10-METHOXY-5,8,13,13A-TETRAHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-9-YL METHYL ETHER', '16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2,4(8),9,15(20),16,18-hexaene', '16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^{2,10.0^{4,8.0^{15,20]henicosa-2,4(8),9,15(20),16,18-hexaene', '9,10-bis(methyloxy)-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline', '9,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline #', 'Isoquinolino[2,1-b]isoquinoline, 5,6,7,8,13,13a-hexahydro-2,3-methylenedioxy-9,10-dimethoxy-', 'BBL028121', 'STK722197', 'Canadine', 'Tetrahydroberberine', '522-97-4']	339.147058	1.01952	negative	mcebio	pluskal_mce_1D2_B6_id
VQODGRNSFPNSQE-CXSFZGCWSA-N	VQODGRNSFPNSQE	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O	dexamethasone phosphate	['dexamethasone phosphate', 'Dexamethasone 21-phosphate', '312-93-6', 'Neodecadron', 'Betnelan phosphate', 'Hexadrol phosphate', 'Dexamethasone-21-dihydrogen-phosphate', 'Dexamethasone 21-orthophosphate', 'EGP-437', '2BP70L44PR', 'Wymesone', '312-93-6 (acid)', 'CHEBI:68637', 'Oradexon phosphate', '(11beta,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate', 'Dexamethasone-21-phosphate', 'EGP 437', '(11alpha,16alpha)-9-Fluoro-11,17-Dihydroxy-16-Methyl-3,20-Dioxopregna-1,4-Dien-21-Yl Dihydrogen Phosphate', '2-((8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl dihydrogen phosphate', 'EINECS 206-232-0', 'Dexamethasone 21-(dihydrogen phosphate)', 'erydex', 'UNII-2BP70L44PR', 'DEXAMETHASONE PHOSPHORIC ACID', 'Decadron-phosphate (TN)', 'SCHEMBL135283', 'EGP437', 'CHEMBL1201302', 'DTXSID2047430', 'VQODGRNSFPNSQE-CXSFZGCWSA-N', 'HY-B1829', 'AKOS016007098', 'AL38905', 'DEXAMETHASONE PHOSPHATE [MART.]', 'DEXAMETHASONE PHOSPHATE [VANDF]', 'DEXAMETHASONE PHOSPHATE [USP-RS]', 'DEXAMETHASONE PHOSPHATE [WHO-DD]', 'DEXAMETHASONE DIHYDROGEN PHOSPHATE', '[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate', '9-Fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-(dihydrogen phosphate)', 'AL-38905', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, 21-(dihydrogen phosphate)', 'CS-0013898', 'D07802', 'Q27137065', '(11alpha,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate', '3T5', '9-FLUORO-11.BETA.,17,21-TRIHYDROXY-16.ALPHA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-(DIHYDROGEN PHOSPHATE)', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11,17-DIHYDROXY-16-METHYL-21-(PHOSPHONOOXY)-,(11.BETA.,16.ALPHA.)-', '2392-39-4', 'Dexamethasone phosphate disodium', '13926-43-7', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, sodium salt (1:), (11beta,16alpha)-', 'AKOS040732210', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, sodium salt (1:?), (11|A,16|A)-', 'Dexamethasone 21-phosphate disodium salt', 'dexamethasone phosphate', 'Dexamethasone phosphate disodium', '2392-39-4']	472.166233	2.0127000000000006	both	mcebio	pluskal_mce_1D2_B6_id
QWGDMFLQWFTERH-UHFFFAOYSA-N	QWGDMFLQWFTERH	Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1	Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1	amoxapine	['amoxapine', '14028-44-5', 'Asendin', 'Demolox', 'Moxadil', 'Amoxan', 'Desmethylloxapin', 'Amoxapinum', 'Amoxapina', 'Amoxepine', 'CL 67772', 'CL-67772', 'Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(1-piperazinyl)-', '2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine', 'Amoxapinum [INN-Latin]', 'Amoxapina [INN-Spanish]', 'amoxipine', '8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine', 'CL-67,772', 'EINECS 237-867-1', 'UNII-R63VQ857OT', 'MFCD00069210', 'NSC-759559', 'BRN 0832057', 'CHEBI:2675', 'R63VQ857OT', 'DTXSID7022598', 'Desmethylloxapine', 'CL 67,772', 'DIBENZ(b,f)(1,4)OXAZEPINE, 2-CHLORO-11-(1-PIPERAZINYL)-', '2-Chlor-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepin', 'Asendis', 'CHEMBL1113', '2-Chloro-11-(1-piperazinyl)dibenz[b,f][1,4]oxazepine', 'MLS000069371', '2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine', 'DTXCID102598', 'Amoxapine [USAN:USP:INN:BAN:JAN]', 'NSC 759559', '2-chloro-11-piperazin-1-yldibenzo[b,f][1,4]oxazepine', 'NCGC00015004-09', 'Ascendin', 'SMR000058416', 'Amoxapinum (INN-Latin)', 'CAS-14028-44-5', 'Amoxapina (INN-Spanish)', 'AMOXAPINE (MART.)', 'AMOXAPINE [MART.]', 'AMOXAPINE (USP-RS)', 'AMOXAPINE [USP-RS]', 'AMOXAPINE (USP IMPURITY)', 'AMOXAPINE [USP IMPURITY]', 'AMOXAPINE (USP MONOGRAPH)', 'AMOXAPINE [USP MONOGRAPH]', '(E)-2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine', 'Amoxapine (USAN:USP:INN:BAN:JAN)', 'Asendin (TN)', 'SR-01000003001', '2-Chloro-11-(piperazin-1-yl)dibenzo(b,f)(1,4)oxazepine', 'Amoxapin', 'Prestwick_503', 'KS-1197', 'Opera_ID_33', 'Spectrum_000446', 'CPD000058416', 'AMOXAPINE [INN]', 'AMOXAPINE [JAN]', 'AMOXAPINE [MI]', 'Lopac-A-129', 'AMOXAPINE [USAN]', 'Prestwick0_000102', 'Prestwick1_000102', 'Prestwick2_000102', 'Prestwick3_000102', 'Spectrum2_001245', 'Spectrum3_001067', 'Spectrum4_001218', 'Spectrum5_001284', 'AMOXAPINE [VANDF]', 'A-129', 'AMOXAPINE [WHO-DD]', 'Lopac0_000116', 'REGID_for_CID_2170', 'SCHEMBL33950', 'BSPBio_000084', 'BSPBio_002654', 'GTPL201', 'KBioGR_001656', 'KBioSS_000926', 'MALEICACIDMONOSODIUMSALT', 'DivK1c_000236', 'SPECTRUM2300161', 'SPBio_001150', 'SPBio_002023', 'Amoxapine (JP17/USP/INN)', 'Amoxapine, 1mg/ml in Methanol', 'BPBio1_000094', 'AMOXAPINE [ORANGE BOOK]', '2-Chloro-11-(1-piperazinyl)dibenzo[b,f][1,4]oxazepine', '8-chloro-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine', 'BDBM22870', 'HMS500L18', 'KBio1_000236', 'KBio2_000926', 'KBio2_003494', 'KBio2_006062', 'KBio3_001874', 'N06AA17', 'NINDS_000236', 'HMS1568E06', 'HMS2089G10', 'HMS2093N08', 'HMS2095E06', 'HMS2231E13', 'HMS3259G08', 'HMS3260G14', 'HMS3370P03', 'HMS3712E06', 'Pharmakon1600-02300161', 'HY-B0991', 'Tox21_110064', 'Tox21_302352', 'Tox21_500116', 'CCG-39135', 'NSC759559', 'PDSP1_001609', 'PDSP2_001593', 's4218', 'AKOS015895092', 'Tox21_110064_1', 'AC-5495', 'CS-4485', 'DB00543', 'LP00116', 'NC00546', 'SDCCGSBI-0050104.P004', 'IDI1_000236', 'NCGC00015004-01', 'NCGC00015004-02', 'NCGC00015004-03', 'NCGC00015004-04', 'NCGC00015004-05', 'NCGC00015004-06', 'NCGC00015004-07', 'NCGC00015004-08', 'NCGC00015004-10', 'NCGC00015004-11', 'NCGC00015004-13', 'NCGC00015004-16', 'NCGC00015004-22', 'NCGC00023887-03', 'NCGC00023887-04', 'NCGC00023887-05', 'NCGC00023887-06', 'NCGC00255124-01', 'NCGC00260801-01', '13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', 'BA164170', 'SY052450', 'SBI-0050104.P003', 'EU-0100116', 'FT-0659871', 'FT-0662122', 'NS00010454', 'D00228', 'EN300-123014', 'Q58356', 'T70258', 'AB00052421-13', 'AB00052421_14', 'AB00052421_15', 'A807639', 'L001293', 'J-007373', 'SR-01000003001-2', 'SR-01000003001-4', 'SR-01000003001-6', '8-chloro-6-piperazin-1-ylbenzo[b][1,5]benzoxazepine', 'BRD-K02265150-001-05-9', 'BRD-K02265150-001-15-8', '2-Chloro-11-(1-piperazinyl)dibenz[b,f]-1,4-oxazepine', '2-Chloro-11-(1-piperazinyl)dibenzo[b,f]-1,4-oxazepine', '2-Chloro-11-piperazin-1-yl-dibenzo[b,f][1,4]oxazepine', '8-chloro-6-(1-piperazinyl)benzo[b][1,4]benzoxazepine', '2-Chloro-11-(1-piperazinyl)dibenzo[b,f][1,4]oxazepine #', '8-chloranyl-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine', 'Amoxapine, 1.0 mg/mL in methanol, certified reference material', 'Amoxapine, United States Pharmacopeia (USP) Reference Standard', 'Dibenzo[b,f][1,4]oxazepine, 2-chloro-11-(1-piperazinyl)-', 'LOXAPINE SUCCINATE IMPURITY, AMOXAPINE- [USP IMPURITY]', 'LOXAPINE SUCCINATE IMPURITY, AMOXAPINE-(USP IMPURITY)', 'Amoxapine, Pharmaceutical Secondary Standard; Certified Reference Material', '13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene', 'Amoxapine-[d8]', 'A16406', 'amoxapine', 'Amoxapine', '14028-44-5']	313.09819	2.0690599999999995	positive	mcebio	pluskal_mce_1D2_B6_id
QIPQASLPWJVQMH-DTORHVGOSA-N	QIPQASLPWJVQMH	CC1CN(c2c(F)c3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1	C[C@@H]1CN(c2c(F)c3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1	ORBIFLOXACIN	['ORBIFLOXACIN', '113617-63-3', 'Orbax', 'NSC-758614', 'DTXSID7046201', '660932TPY6', 'CP-104354', '3-Quinolinecarboxylic acid, 1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-, rel-', 'DTXCID5026201', '1-cyclopropyl-7-((3S,5R)-3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'NCGC00160518-01', 'ORBIFLOXACIN (MART.)', 'ORBIFLOXACIN [MART.]', '1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid', 'ORBIFLOXACIN (USP-RS)', 'ORBIFLOXACIN [USP-RS]', 'ORBIFLOXACIN (USP IMPURITY)', 'ORBIFLOXACIN [USP IMPURITY]', 'ORBIFLOXACIN (USP MONOGRAPH)', 'ORBIFLOXACIN [USP MONOGRAPH]', '1-cyclopropyl-7-((3R,5S)-3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '1-CYCLOPROPYL-7-(CIS-3,5-DIMETHYL-1-PIPERAZINYL)-5,6,8-TRIFLUORO-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID', '1-Cyclopropyl-7-(cis-3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'SMR000544203', 'Orbifloxacin [INN]', 'CAS-113617-63-3', 'SR-01000790054', 'orbifloxacine', 'orbifloxacino', 'orbifloxacinum', 'Orbifloxacin [USP:INN:BAN]', 'Orbax Tablets', 'UNII-660932TPY6', 'Orbax (veterinary)', 'SpecPlus_000366', 'CP 104354', 'Orbifloxacin (USP/INN)', 'ORBIFLOXACIN [MI]', 'Orbax [veterinary] (TN)', 'ORBIFLOXACIN [JAN]', 'Orbifloxacin impurity mixture', 'MLS000766847', 'MLS001216436', 'DivK1c_006462', 'SCHEMBL125116', 'CHEMBL295433', 'KBio1_001406', 'ORBIFLOXACIN [GREEN BOOK]', 'CHEBI:183823', 'QIPQASLPWJVQMH-DTORHVGOSA-N', 'HMS2875G03', 'HMS3264M13', 'Pharmakon1600-01503711', 'BCP18829', 'HY-B0915', 'RKL10078', 'Tox21_111867', 'MFCD00864858', 'NSC758614', 's4150', 'AKOS015969739', 'Tox21_111867_1', 'CCG-213832', 'CS-4384', 'DB11443', 'KS-5013', 'NSC 758614', 'NCGC00160518-02', 'NCGC00160518-03', 'NCGC00160518-04', '1-Cyclopropyl-5,6,8-trifluoro-1,4-dihydro-7-(cis-3,5-dimethyl-1-piperazinyl)-4-oxo-quinoline-3-carboxylic acid', 'SBI-0207085.P001', 'O0516', 'D08299', 'D91881', 'O-2950', 'AB00833179_04', 'AB00833179_05', 'Orbifloxacin, VETRANAL(TM), analytical standard', 'A803076', 'Orbifloxacin, Antibiotic for Culture Media Use Only', 'Q7100015', 'SR-01000790054-2', 'SR-01000790054-3', 'BRD-K63001556-001-03-9', 'Orbifloxacin, European Pharmacopoeia (EP) Reference Standard', 'Orbifloxacin, United States Pharmacopeia (USP) Reference Standard', '1-cyclopropyl-5,6,8-trifluoro-7-(cis-3,5-dimethyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', '1-Cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-5,6,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', '1-Cyclopropyl-7-[(3R,5S)-3,5-Dimethylpiperazin-1-yl]-5,6,8-Trifluoro-4-Oxo-Quinoline-3-Carboxylic Acid', '1-Cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate', '1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-triluoro-4-oxoquinoline-3-carboxylic acid', 'Orbifloxacin; 1-Cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid', 'ORBIFLOXACIN', 'Orbifloxacin', '113617-63-3']	395.145676	2.6746500000000006	positive	mcebio	pluskal_mce_1D2_B6_id
MXTLAHSTUOXGQF-UHFFFAOYSA-O	MXTLAHSTUOXGQF	COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1	COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1	Jatrorrhizine	['Jatrorrhizine', '3621-38-3', 'neprotin', 'jateorrhizine', 'Yatrorizine', '2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol', 'Neprotine', '3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium', '7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium', 'CHEBI:6087', 'CHEMBL251055', 'GNF-PF-220', '091S1F8V5Q', '3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino-[3,2-a]isoquinolin-7-ium', '5,6-Dihydro-3-hydroxy-2,9,10-trimethoxydibenzo[a,g]quinolizinium', 'NSC150445', 'NSC209410', 'NSC645313', 'Jateorhizine', 'Jatrochizine', 'Jatrorhizine', 'Jatrorrhizine?', 'UNII-091S1F8V5Q', '5,6-DIHYDRO-3-HYDROXY-2,9,10-TRIMETHOXYDIBENZO(A,G)QUINOLIZINIUM', 'Dehydrocorypalmine', 'Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-', 'EINECS 222-817-3', 'Jatrorrhizine (Neprotine)', 'JATRORRHIZINE [MI]', 'MLS000563433', 'SCHEMBL564128', 'MEGxp0_001765', 'DTXSID40189767', 'MXTLAHSTUOXGQF-UHFFFAOYSA-O', 'HMS2224L17', 'HMS3354I18', 'HMS3885O10', 'HY-N0749', 'BDBM50226670', 's3884', 'AKOS015896759', 'CCG-267897', 'NCGC00247622-01', '1ST40301', 'NCI60_042074', 'SMR000232285', '4-trans-n-Pentylcyclohexyl-4-ethylbiphenyl', 'CS-0009780', 'FT-0686648', 'NS00029996', 'C09553', 'Q10910369', '7,8,13,13a-tetrahydro-3-hydroxy-2,9,10-trimethoxyberbinium', '5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-dibenzo[a,g]quinolizinium', '7,8,13,13|A-Tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium', '2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium-3-ol', 'Berbinium, 7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxy- (8CI)', '2,9,10-Trimethoxy-5,6-dihydro-7lambda~5~-isoquino[3,2-a]isoquinolin-3-ol hydrochloride', 'DB-050230', '6681-15-8', 'Jatrorrhizine (chloride)', 'Jatrorrhizine hydrochloride', 'Jatrorrhizine chloride', 'Neprotine chloride', 'Jatrochizine chloride', '6681-15-8 (chloride)', 'Jatorrhizine, chloride', '3-hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium chloride', '2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;chloride', 'Yatrorhizine chloride', 'Jatrorrhizine Chloride ,(S)', 'CHEMBL274346', 'SCHEMBL1427435', 'HMS3886B16', 'HY-N0740', 'MFCD00238625', 'AKOS016034353', 'CCG-268340', 'CCG-268341', 'NSC-150445', 'NSC-209410', 'NSC-645313', 'BS-17316', 'CS-0009773', 'J0037', 'Jatrorrhizine', 'Jatrorrhizine (chloride)', '6681-15-8']	338.138685	0.36901	both	mcebio	pluskal_mce_1D2_B6_id
HWXBTNAVRSUOJR-VKHMYHEASA-N	HWXBTNAVRSUOJR	O=C(O)CCC(O)C(=O)O	O=C(O)CC[C@H](O)C(=O)O	(2S)-2-hydroxypentanedioic acid	['(2S)-2-hydroxypentanedioic acid', '13095-48-2', '(S)-2-hydroxyglutaric acid', 'L-2-hydroxyglutarate', 'L-2-Hydroxyglutaric acid', 'Pentanedioic acid, 2-hydroxy-, (2S)-', '(S)-2-Hydroxyglutarate', '(2S)-2-HYDROXYGLUTARIC ACID', '(S)-2-Hydroxypentanedioic Acid', 'L-alpha-Hydroxyglutaric acid', '(S)-alpha-Hydroxyglutaric acid', '7Z2F3DYB8K', '2-Hydroxyglutaric acid, (S)-', 'CHEMBL1615211', 'CHEBI:32797', 'S2G', 'L-a-Hydroxyglutarate', '2-hydroxy-L-Glutarate', '(S)-a-Hydroxyglutarate', 'L-alpha-Hydroxyglutarate', 'L-a-Hydroxyglutaric acid', '2-hydroxy-L-Glutaric acid', 'UNII-7Z2F3DYB8K', '(S)-alpha-Hydroxyglutarate', '(S)-a-Hydroxyglutaric acid', '2-hydroxy-(S)-Pentanedioate', 'SCHEMBL864236', '2-hydroxy-(S)-Pentanedioic acid', 'DTXSID901020882', 'BDBM50344962', 'AKOS006378214', 'L-.ALPHA.-HYDROXYGLUTARIC ACID', '(S)-.ALPHA.-HYDROXYGLUTARIC ACID', 'HY-113039', 'CS-0059412', 'NS00122108', 'C03196', 'A900995', 'J-005908', 'Q27104223', '63512-50-5', 'L-2-Hydroxyglutaric acid (disodium)', '1,5-disodium (2S)-2-hydroxypentanedioate', 'CS-W015830', 'HY-W015114', '(S)-2-Hydroxyglutaric acid (disodium)', '(2S)-2-hydroxypentanedioic acid', 'L-2-Hydroxyglutaric acid (disodium)', '63512-50-5']	148.037173	-0.7032999999999998	negative	mcebio	pluskal_mce_1D2_B6_id
ZFAHNWWNDFHPOH-YFKPBYRVSA-N	ZFAHNWWNDFHPOH	C=CCSCC(N)C(=O)O	C=CCSC[C@H](N)C(=O)O	S-allyl-L-cysteine	['S-allyl-L-cysteine', '21593-77-1', 'S-Allylcysteine', '(R)-3-(Allylthio)-2-aminopropanoic acid', 'L-DEOXYALLIIN', 'S-Allyl cysteine', 'L-Cysteine, S-2-propenyl-', 'allyl-cysteine', 'DEOXYALLIIN', 'S-prop-2-en-1-yl-L-cysteine', 'S-2-propenyl-L-cysteine', 'CHEBI:74077', 'S-allyl-laevo-cysteine', '81R3X99M15', 'CCRIS 7667', 'FEMA NO. 4322', 'L-Cysteine, S-2-propen-1-yl', 'UNII-81R3X99M15', '3-(ALLYLTHIO)-L-ALANINE', 'DTXSID20894862', 'ALANINE, 3-(ALLYLTHIO)-', 'S-(2-PROPENYL)-L-CYSTEINE', '(R)-Allylthio-2-aminopropionic Acid', 'MFCD00151975', 'NSC 96449', 'NSC-96449', 'ALANINE, 3-(ALLYLTHIO)-, L-', 'L-CYSTEINE, S-2-PROPEN-1-YL-', '(R)-ALLYLTHIO-2-AMINOPROPANOIC ACID', '(2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid', '(2R)-3-(ALLYLTHIO)-2-AMINOPROPANOIC ACID', '(2R)-2-AMINO-3-(PROP-2-EN-1-YLSULFANYL) PROPANOIC ACID', 'S-ALLYL-L-CYSTEINE (USP-RS)', 'S-ALLYL-L-CYSTEINE [USP-RS]', '(+)-S-ALLYLCYSTEINE', 'NSC96449', 's-allyl-cysteine', 'SCHEMBL119989', 'S-ALLYLCYSTEINE [INCI]', 'CHEMBL2048654', 'ZFAHNWWNDFHPOH-YFKPBYRVSA-N', 'DTXCID901324424', 'S-ALLYL-L-CYSTEINE [FHFI]', 's4791', 'AKOS002683883', 'AKOS015839120', 'CCG-266290', 'CS-W014289', 'DS-3406', 'HY-W013573', 'S-Allyl-L-cysteine, >=98% (HPLC)', '(R)-3-(Allylthio)-2-aminopropanoicacid', 'AC-31029', 'AM20090195', 'F10957', 'S-ALLYL-L-CYSTEINE (CONSTITUENT OF GARLIC)', 'Q7387047', 'S-ALLYL-L-CYSTEINE (CONSTITUENT OF GARLIC) [DSC]', 'S-Allyl-L-cysteine, United States Pharmacopeia (USP) Reference Standard', 'I3L', 'S-allyl-L-cysteine', 'S-Allyl-L-cysteine', '21593-77-1']	161.05105	0.3174999999999999	positive	mcebio	pluskal_mce_1D2_B6_id
FSBIGDSBMBYOPN-VKHMYHEASA-N	FSBIGDSBMBYOPN	NC(N)=NOCCC(N)C(=O)O	NC(N)=NOCC[C@H](N)C(=O)O	L-canavanine	['L-canavanine', 'canavanine', '543-38-4', 'Canavanin', '2-Amino-4-(guanidinooxy)butyric acid', 'O-((Aminoiminomethyl)amino)-L-homoserine', 'O-((Aminoiminomethyl)amino)homoserine', '(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid', '3HZV514J4B', 'CHEMBL443732', 'L-Homoserine, O-((aminoiminomethyl)amino)-', 'Butyric acid, 2-amino-4-(guanidinooxy)-, L-', 'CHEBI:609827', '2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate', 'O-[(Aminoiminomethyl)amino]-L-homoserine', '(S)-2-Amino-4-(guanidinooxy)butanoic acid', '(2S)-2-amino-4-(carbamimidamidooxy)butanoic acid', 'GGB', 'L-Alpha-amino-gamma-[guanidinooxy]-N-butyric acid', 'L-Cav;LDN 21810', 'L-2-AMINO-4-(GUANIDINOOXY)BUTYRIC ACID', 'AI3-52153', 'L-alpha-Amino-gamma-(guanidinooxy)-n-butyric acid', 'UNII-3HZV514J4B', 'HSDB 3471', 'L(+)-Canavanine', 'Spectrum_001137', 'Tocris-0673', 'CANAVANINE [MI]', 'L-CAV', 'Prestwick3_000609', 'Spectrum2_000800', 'Spectrum3_001206', 'Spectrum4_000783', 'Spectrum5_001884', 'CANAVANINE [HSDB]', 'Lopac-C-9758', '(+)-CANAVANINE', 'bmse000073', 'CANAVANINE, (+)-', 'Lopac0_000320', 'BSPBio_000518', 'BSPBio_002592', 'KBioGR_001226', 'KBioSS_001617', 'DivK1c_000360', 'O-carbamimidamido-L-homoserine', 'SCHEMBL151097', 'SPECTRUM1500833', 'SPBio_000940', 'BPBio1_000570', 'DTXSID5045041', 'HMS501B22', 'KBio1_000360', 'KBio2_001617', 'KBio2_004185', 'KBio2_006753', 'KBio3_002092', 'NINDS_000360', 'HMS1921K08', 'HY-B1581', 'BDBM50271982', 'BDBM50370459', 'CCG-40178', 'AKOS006240676', 'DB01833', 'SDCCGMLS-0066683.P001', 'SDCCGSBI-0050308.P003', 'IDI1_000360', 'SMP1_000062', 'NCGC00015287-01', 'NCGC00015287-18', 'NCGC00015287-19', 'NCGC00024722-01', 'NCGC00024722-02', 'NCGC00024722-03', 'NCGC00024722-04', '(2S)-2-amino-4-guanidinooxy-butanoic acid', 'O-{[Amino(imino)methyl]amino}-L-homoserine', 'CS-0013477', 'NS00014863', 'Butyric acid, 2-amino-4-(guanidinooxy)-, L', 'C00308', 'Q418408', '[Eur.J.Pharmacol. 269:269; 271:87 (1994)]', '(2s)-2-amino-4-(((diaminomethylidene)amino)oxy)butanoic acid', '56C22C33-8657-4884-BE16-CAF24BF61D77', 'L-Canavanine, >=98% (TLC), powder, from Canavalia ensiformis', '2219-31-0', 'L-Canavanine sulfate', 'Canavanine sulfate', 'CANAVANINE SULPHATE', 'L-Canavanine sulphate', 'AI3-52581', 'PN00Q697SG', 'L-Homoserine, O-((aminoiminomethyl)amino)-, sulfate (1:1)', 'CHEBI:78901', '(S)-2-Amino-4-(guanidinooxy)butanoic acid compound with sulfuric acid (1:1)', 'MFCD00012618', 'UNII-PN00Q697SG', 'EINECS 218-728-4', 'canavanine monosulfate', 'L-canavanine monosulfate', '(+)-canavanine sulfate', '(+)-canavanine monosulfate', 'L-2-Amino-4-(guanidiooxy)butyric acid sulfate', 'SCHEMBL344182', 'CANAVANINE SULFATE [MI]', '(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;sulfuric acid', 'CHEMBL1551643', 'DTXSID4044614', 'HY-B1581A', 'HMS3260P22', 'Butyric acid, 2-amino-4-(guanidinooxy)-, sulfate (1:1), L-', 'Tox21_500320', 'AC2526', 'CCG-36451', 'AKOS024458602', 'O-carbamimidamido-L-homoserine sulfate', 'CS-7958', 'LP00320', 'NCGC00093764-01', 'NCGC00261005-01', 'CS-12902', 'EU-0100320', 'C 9758', 'L-Canavanine sulfate salt, >=99% (TLC), powder', 'SR-01000075795', 'SR-01000597836', 'SR-01000075795-1', 'SR-01000597836-1', 'L-alpha-Amino-gamma-(guanidinooxy)butyric acid sulfate', 'Q27148015', '(S)-2-Amino-4-(guanidinooxy)butanoicacidsulfuricacidsalt', 'L-HOMOSERINE, O-((AMINOIMINOMETHYL)AMINO)-, SULFATE', '(S)-2-Amino-4-(guanidinooxy)butanoic acid sulfuric acid salt', '(2S)-2-amino-4-{[(diaminomethylidene)amino]oxy}butanoic acid; sulfuric acid', '(2S)-2-azaniumyl-4-({[ammonio(imino)methyl]amino}oxy)butanoate hydrogen sulfate', 'L-canavanine', 'L-Canavanine sulfate', '2219-31-0']	176.09094	-2.006599999999999	both	mcebio	pluskal_mce_1D2_B6_id
KLDXJTOLSGUMSJ-JGWLITMVSA-N	KLDXJTOLSGUMSJ	OC1COC2C(O)COC12	O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O	isosorbide	['isosorbide', '652-67-5', 'Isobide', 'Devicoran', 'Hydronol', 'Ismotic', 'Sorbid', '(3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol', '(+)-D-Isosorbide', '1,4:3,6-Dianhydro-D-glucitol', '1,4-Dianhydrosorbitol', 'Vascardin dinitrate', 'Dianhydro-D-glucitol', 'D-Glucitol, 1,4:3,6-dianhydro-', '1,4:3,6-Dianhydrosorbitol', 'AT-101', '1,4:3,6-Dianhydro-D-sorbitol', 'D-1,4:3,6-Dianhydroglucitol', 'HSDB 3105', 'D-Isosorbide', 'Isosorbidum [INN-Latin]', 'Isosorbida [INN-Spanish]', 'EINECS 211-492-3', 'UNII-WXR179L51S', 'NSC 40725', 'NSC-40725', 'Glucitol, 1,4:3,6-dianhydro-, D-', 'BRN 0080510', 'WXR179L51S', 'DTXSID5046196', '(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol', 'NSC40725', 'DTXCID3026196', 'D-Isosorbide;Dianhydro-D-glucitol', 'EC 211-492-3', 'Sorbitol, 1,4:3,6-dianhydro-', '5-19-03-00201 (Beilstein Handbook Reference)', 'MFCD00064827', 'Isosorbide [USAN:USP:INN:BAN:JAN]', 'NCGC00160508-01', 'Isosorbide 100 microg/mL in Acetonitrile', 'Isosorbidum (INN-Latin)', 'Isosorbida (INN-Spanish)', 'ISOSORBIDE (MART.)', 'ISOSORBIDE [MART.]', 'ISOSORBIDE (USP-RS)', 'ISOSORBIDE [USP-RS]', 'Hydronol (VAN)', 'ISOSORBIDE (USP IMPURITY)', 'ISOSORBIDE [USP IMPURITY]', 'Isosorbida', 'Isosorbidum', 'Isosorbide (USAN:USP:INN:BAN:JAN)', 'CAS-652-67-5', 'Ismotic (TN)', 'Isobide (TN)', '1,6-Dianhydrosorbitol', 'ISOSORBIDE [MI]', 'ISOSORBIDE [INN]', 'ISOSORBIDE [JAN]', 'ISOSORBIDE [HSDB]', 'ISOSORBIDE [INCI]', 'ISOSORBIDE [USAN]', 'ISOSORBIDE [VANDF]', '1,6-Dianhydro-D-glucitol', '1,6-Dianhydro-D-sorbitol', 'ISOSORBIDE [WHO-DD]', 'Dianhydro-D-glucitol, 98%', 'SCHEMBL15495', '1,4:3,6-Dianhydroglucitol', 'BIDD:GT0695', '1,4; 3,6-dianhydrosorbitol', 'CHEBI:6060', 'Isosorbide (JP17/USP/INN)', 'D-Glucitol,4:3,6-dianhydro-', 'CHEMBL1200660', 'ISOSORBIDE [ORANGE BOOK]', '1.4:3.6-dianhydro-D-glucitol', '1.4;3.6-dianhydro-D-glucitol', 'Glucitol,4:3,6-dianhydro-, D-', 'HY-B1469', 'Tox21_111861', 's4204', 'AKOS005622709', 'Tox21_111861_1', 'CCG-266173', 'CS-5157', 'DB09401', 'SMP1_000177', 'NCGC00160508-02', 'NCGC00160508-03', 'AS-14140', 'I0407', 'NS00002879', 'D00347', 'EN300-170910', 'AB01566931_01', 'Q1243800', 'Z1216815730', 'A912284D-27E1-4FB0-91B8-86C8AB905297', 'Rel-(3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol', 'D-Sorbitol, {1,4:3,6-dianhydro(furo[3,2-b]furan-3,6-diol,} hexahydro-)', 'D-Sorbitol,4:3,6-dianhydro(furo[3,2-b]furan-3,6-diol, hexahydro-)', '28980-83-8', 'BBL029591', 'STK801813', 'WURCS=2.0/1,1,0/[h2122h_1-4_3-6]/1/', 'D-Isosorbide; Dianhydro-D-glucitol', 'isosorbide', 'Isosorbide', '652-67-5']	146.057909	-1.4942000000000004	missing	mcebio	pluskal_mce_1D2_B7_id
YXHVCZZLWZYHSA-FPLPWBNLSA-N	YXHVCZZLWZYHSA	CCCCCCC=CCCCCCCCc1c(C(=O)O)c(O)ccc1	CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1	Ginkgolic acid	"['Ginkgolic acid', '22910-60-7', 'Ginkgoic acid', 'Ginkgolic acid I', 'Ginkgolic acid C15:1', 'Romanicardic acid', 'Gingkolic Acid', '6-[(8Z)-Pentadecenyl]-salicylic acid', '2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid', 'CHEBI:5354', 'CHEMBL445177', '(Z)-2-Hydroxy-6-(pentadec-8-en-1-yl)benzoic acid', 'Benzoic acid, 2-hydroxy-6-(8Z)-8-pentadecenyl-', '(Z)-2-Hydroxy-6-(8-pentadecenyl)benzoic acid', '2-hydroxy-6-(pentadec-8-en-1-yl)benzoic acid', 'Anacardic acid monoene', 'Ginkgolic acid 15:1', 'Ana B', 'Spectrum5_000899', '(15:1)-Anacardic acid', 'Ginkgolic acid (15:1)', ""Anacardic Acid 8'Z-Monoene"", 'BSPBio_002625', ""Anacardic acid 8''Z-monoene"", 'SCHEMBL163525', 'SPECTRUM1505247', 'DTXSID50872875', '6-(8Z)-Pentadecenylsalicylic acid', 'HY-N0077', 'BDBM50242188', 'CCG-38715', 'LMPK15040003', 'MFCD03093717', 's9432', ""6-(8''Z-pentadecenyl)-salicylicacid"", '6-{8(Z)-pentadecenyl}salicylic acid', 'AKOS015920035', 'CS-3728', 'SDCCGMLS-0066799.P001', ""6[8'(Z )-Pentadecenyl]Salicylic Acid"", ""6-[8''(Z)-pentadecenyl]salicylic acid"", '6-[8(Z)-pentadecatrienyl]salicylic acid', ""6[8''(Z )-pentadecenyl]salicylic acid"", 'NCGC00095338-01', 'NCGC00095338-02', 'NCGC00095338-03', 'AC-12804', 'AS-79331', 'Ginkgolic acid C15:1, analytical standard', '6-((Z)-heptadec-8-en-1-yl)salicylic acid', 'AM20060557', '2-Hydroxy-6-(8Z)-8-pentadecenylbenzoic acid', 'A878392', 'Ginkgolic Acid (15:1) - CAS 22910-60-7', 'Ginkgolic acid C15:1, primary reference standard', 'SR-05000002608', '(Z)-2-(heptadec-8-en-1-yl)-6-hydroxybenzoic acid', 'J-014896', 'Q1525050', 'SR-05000002608-1', 'Benzoic acid, 2-hydroxy-6-(8-pentadecenyl)-, (Z)-', 'BRD-K81965037-001-03-2', 'Ginkgolic acid (C15:1)', 'GINKGOLIC ACID C15-1', 'Ginkgolic acid (15:1); Ginkgolic acid I; Romanicardic acid', 'Ginkgolic acid', 'Ginkgolic Acid', '22910-60-7']"	346.250795	5.928270000000007	negative	mcebio	pluskal_mce_1D2_B7_id
TXDUTHBFYKGSAH-SFHVURJKSA-N	TXDUTHBFYKGSAH	CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21	CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21	Evodiamine	"['Evodiamine', '518-17-2', 'd-Evodiamine', '(+)-Evodiamine', 'Evodiamine, (+)-', 'CHEBI:4948', 'C01825BVNL', 'CHEMBL463165', ""(S)-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one"", ""(S)-14-methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one"", '(1S)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one', 'UNII-C01825BVNL', 'C19H17N3O', 'Evodiamine,(S)', 'EVODIAMINE [MI]', 'EVODIAMINE [WHO-DD]', 'MLS006011787', 'SCHEMBL682158', 'DTXSID10966123', 'BCP02282', 'HY-N0114', 'BDBM50560847', 'AKOS005622478', 'CS-6161', 'SMR001934404', 'VS-12304', 'C09187', 'Q-100579', 'Q27894193', 'Evodiamine, European Pharmacopoeia (EP) Reference Standard', '(1S)-21-METHYL-3,13,21-TRIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4,6,8,15,17,19-HEPTAEN-14-ONE', ""Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (13bS)-"", ""Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)-"", ""INDOLO(2',3':3,4)PYRIDO(2,1-B)QUINAZOLIN-5(7H)-ONE, 8,13,13B,14-TETRAHYDRO-14-METHYL-, (13BS)-"", 'MFCD06407824', ""(13bS)-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one"", 'BBL033833', 'STK801981', '(+)-Evodiamine; d-Evodiamine', 'Evodiamine', 'Evodiamine', '518-17-2']"	303.137162	2.34164	both	mcebio	pluskal_mce_1D2_B7_id
AVDUGNCTZRCAHH-MDASVERJSA-N	AVDUGNCTZRCAHH	NC1(C(=O)O)CS(=O)(=O)C2C(C(=O)O)C21	N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21	635318-11-5	['635318-11-5', 'LY404039', 'Pomaglumetad', 'LY-404039', '(1R,4S,5S,6S)-4-Amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide', 'LY 404039', '531QUG7P9E', 'CHEMBL375611', 'LY-404039, (-)-', 'UNII-531QUG7P9E', 'MFCD11974011', 'SCHEMBL1088010', 'CHEBI:94640', 'DTXSID40212943', 'BCPP000181', 'HMS3887K19', 'EX-A2094', 'BDBM50202407', 's6001', 'AKOS030526171', 'AT13128', 'BCP9000869', 'CCG-266826', 'CS-1345', 'NCGC00346612-01', 'AC-30799', 'AS-19328', 'HY-50906', 'A8747', 'C21577', 'LY2140023 (LY404039)', 'Q6460431', 'BRD-K49519144-001-01-2', '4-amino-2-thiabicyclo(3.1.0)hexane-4,6-dicarboxylic acid', '(-)-(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide', '(1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid', ';(1R,4S,5S,6S)-4-Amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide', 'rel-(1R,4S,5S,6S)-4-Amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide', '191471-54-2', '2-THIABICYCLO(3.1.0)HEXANE-4,6-DICARBOXYLIC ACID, 4-AMINO-, 2,2-DIOXIDE, (1R,4S,5S,6S)-', '(1R,4S,5S,6S)-4-amino-2,2-dioxo-26-thia-bicyclo[3.1.0]hexane-4,6-dicarboxylic acid', '635318-11-5', 'LY404039', '635318-11-5']	235.015058	-2.1038999999999994	negative	mcebio	pluskal_mce_1D2_B7_id
NGFMICBWJRZIBI-UJPOAAIJSA-N	NGFMICBWJRZIBI	OCc1ccccc1OC1OC(CO)C(O)C(O)C1O	OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	salicin	['salicin', '138-52-3', 'Salicoside', 'D-(-)-Salicin', 'Salicine', 'D(-)-Salicin', 'Salicyl alcohol glucoside', 'D-Salicin', '(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol', '2-(Hydroxymethyl)phenyl beta-D-glucopyranoside', 'Saligenin beta-D-glucopyranoside', 'Saligenin-beta-D-glucopyranoside', '2-(Hydroxymethyl)phenyl-beta-d-glucopyranoside', 'alpha-Hydroxy-o-tolyl beta-D-glucopyranoside', 'Salicinum', 'beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl', 'C13H18O7', 'o-(Hydroxymethyl)phenyl beta-D-glucopyranoside', 'Benzyl alcohol, o-hydroxy-, o-glucoside', 'AI3-19099', 'MFCD00006590', 'SPECTRUM1502255', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol', 'B-D-Glucopyranoside, 2-(hydroxymethyl)phenyl', 'CHEBI:17814', 'NSC-5751', 'D-()-Salicin', '4649620TBZ', 'SDCCGMLS-0066698.P001', 'NCGC00142605-01', 'NSC 5751', '(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)-phenoxy)tetrahydro-2H-pyran-3,4,5-triol', 'SMR000112301', 'Salicin [USP]', 'SR-05000001594', 'Salicin (6CI,8CI)', 'EINECS 205-331-6', 'delta-Salicin', 'UNII-4649620TBZ', 'Saligenin glucoside', 'SA0', 'D-(?)-Salicin', 'Spectrum_001230', '2-(Hydroxymethyl)phenyl-.beta.-d-glucopyranoside', 'SALICIN [INCI]', 'SALICIN [MI]', 'SALICINUM [HPUS]', 'Spectrum2_000756', 'Spectrum3_000948', 'Spectrum4_001058', 'Spectrum5_000971', 'D-()-Salicin;Salicoside', 'bmse000315', 'D-SALICIN [USP-RS]', 'SCHEMBL24936', 'KBioGR_001356', 'KBioSS_001710', 'Saligenin-b-D-glucopyranoside', 'MLS000563050', 'MLS001306490', 'DivK1c_000030', 'S0625_SIGMA', 'SPBio_000772', 'CHEMBL462997', 'MEGxp0_000685', 'Salicin (Salicoside, Salicine)', 'ACon1_000373', 'GTPL12454', 'HMS500B12', 'KBio1_000030', 'KBio2_001710', 'KBio2_004278', 'KBio2_006846', 'KBio3_002016', 'DTXSID10883326', 'NGFMICBWJRZIBI-UJPOAAIJSA-N', 'NINDS_000030', 'GLXC-13826', 'HMS1921P08', 'HMS2092F14', 'HMS2268J11', 'HMS3884B15', 'Pharmakon1600-01502255', 'HY-N0149', 'Saligenin beta-delta-glucopyranoside', 'Saligenin-beta-delta-glucopyranoside', 'D-(-)-Salicin, analytical standard', 'CCG-40332', 'NSC758201', 's2351', 'ZINC03847505', '2-(Hydroxymethyl)phenyl hexopyranoside', 'AKOS004907439', 'AC-8042', 'CS-8027', 'D-(-)-Salicin, >=99% (GC)', 'NSC-758201', 'IDI1_000030', 'NCGC00142605-02', 'NCGC00142605-04', '(2S,4S,5S,3R,6R)-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]-2H-3,4,5,6-tet rahydropyran-3,4,5-triol', '1ST40324', 'SALICYL ALCOHOL GLUCOSIDE [WHO-DD]', 'SBI-0051746.P002', '2(hydroxymethyl)phenyl-beta-D-glucopyranoside', 'NS00015239', 'S0003', 'SW219123-1', 'C01451', '2-(Hydroxymethyl)-phenyl-beta-D-glucopyranoside', '2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside', 'AB00052296_07', 'Q419173', 'SR-05000001594-1', 'SR-05000001594-2', 'BRD-K64614248-001-02-4', 'BRD-K64614248-001-06-5', 'EAD32BE1-198E-432C-9F44-DC0DC9A3305B', 'Salicin, European Pharmacopoeia (EP) Reference Standard', 'D-Salicin, United States Pharmacopeia (USP) Reference Standard', 'WURCS=2.0/1,1,0/[a2122h-1b_1-5_1*O(C^ZC^ZC^ZC^ZC^ZC^E$3)/4CO]/1/', '2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside, Salicoside, Salicyl alcohol glucoside, Saligenin beta-D-glucoside', 'Saligenin bet.-D-glucoside', '2-(Hydroxymethyl)phenyl-&beta-D-glucopyranoside', 'D-(−)-Salicin; Salicoside', 'salicin', 'Salicin', '138-52-3']	286.105253	-2.159519999999999	negative	mcebio	pluskal_mce_1D2_B7_id
PIQCTGMSNWUMAF-UHFFFAOYSA-N	PIQCTGMSNWUMAF	CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1	Dovitinib	['Dovitinib', '405169-16-6', 'CHIR-258', 'TKI-258', '4-Amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one', 'Dovitinib [INN]', 'Chir 258', 'Dovitinib (TKI-258, CHIR-258)', 'TKI258', 'CHIR258', 'Dovitinib lactate', '804551-71-1', 'UNII-I35H55G906', 'TK-258', 'Dovitinib (TKI-258)', 'I35H55G906', 'TKI 258', 'CHEMBL522892', 'GFKI-258', 'CHEMBL4578973', 'MFCD10565680', '4-Amino-5-Fluoro-3-(6-(4-Methylpiperazin-1-yl)-1H-Benzo[D]Imidazol-2-yl)Quinolin-2(1H)-One', '4-amino-5-fluoro-3-(5-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)quinolin-2(1H)-one', '4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-quinolin-2-one', 'Dovitinib, Free Base', '38O', 'Kinome_1513', 'DOVITINIB [WHO-DD]', 'NVP-TKI258', '(3Z)-4-Amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1,3-dihydro-2H-benzimidazol-2-ylidene]-2(3H)-quinolinone', '1027263-12-2', 'MLS006009991', 'SCHEMBL172687', 'GTPL5962', 'SCHEMBL9975396', 'SCHEMBL20399550', 'SCHEMBL23876106', 'BDBM25118', 'CHEBI:91395', 'PIQCTGMSNWUMAF-UHFFFAOYSA-N', 'BCPP000286', 'BDBM153731', 'CHIR-258(Dovitinib,TKI258)', 'Dovitinib,TKI258, CHIR-258', 'DTXSID901025925', 'HMS3295E21', 'HMS3651E03', 'BCP01981', 'EX-A2051', 'CHIR-258, TKI258, Dovitinib', 'BDBM50507579', 'NSC759661', 'NSC800092', 'NSC807408', 's1018', 'Dovitinib; TKI-258; CHIR-258', 'AKOS005146311', 'AKOS015951093', 'BCP9000518', 'CCG-264778', 'CS-0120', 'DB05928', 'NSC-759661', 'NSC-800092', 'NSC-807408', 'PB13248', 'SB20297', 'NCGC00249685-01', 'NCGC00249685-02', 'NCGC00249685-11', '(3E)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-ylidene]quinolin-2-one', '(3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-ylidene]quinolin-2-one', '4-AMINO-5-FLUORO-3-[ 5- (4-METHYLPIPERAZIN-1-YL)-1H-BENZIMIDAZOL-2-YL]QUINOLIN-2(1H)-ONE', 'AC-32059', 'AS-19556', 'HY-50905', 'SMR004701066', 'FT-0667782', 'NS00069284', 'SW219787-1', 'A24080', 'C75053', 'TKI-258;CHIR-258;Unii-I35H55G906', '1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one', 'J-514396', 'BRD-K85402309-001-01-7', 'Q27077102', 'Q27163255', 'Q27453625', '4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-', '4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]quinolin-2 (1h)-one', '4-amino-5-fluoro-3-[6(4-methyl-1-piperazinyl)-1h-benzimidazol-2-yl]-2(1h)-quinolinone', '4-amino-5-fluoro-3-[6-(4-methyl-piperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one', '(3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazino)-1,3-dihydrobenzimidazol-2-ylidene]carbostyril', '4-AMINO-5-FLUORO-3-(6-(4-METHYLPIPERAZIN-1-YL)-1H-BENZIMIDAZOL-2-YL)QUINOLIN-2(1H)-ONE', '4-amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1,3-dihydrobenzimidazol-2-ylidene]-2-quinolinone', '4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-2,3-dihydroquinolin-2-one', '4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one', 'EC-000.2257', 'B2693-091881', 'CHIR-258; TKI258', 'Dovitinib', 'Dovitinib', '405169-16-6']	392.176088	1.44631	both	mcebio	pluskal_mce_1D2_B7_id
NIOYUNMRJMEDGI-UHFFFAOYSA-N	NIOYUNMRJMEDGI	CCCCCCCCCCCCCCCC=O	CCCCCCCCCCCCCCCC=O	hexadecanal	['hexadecanal', 'palmitaldehyde', '629-80-1', '1-hexadecanal', 'N-hexadecanal', 'palmitoyl aldehyde', '16-Hexadecanal', 'Hexadecanaldehyde', 'Palmitic aldehyde', 'Hexadecanal-d5', 'WQD27655QE', 'CHEBI:17600', 'MFCD00055568', 'EINECS 211-111-0', 'UNII-WQD27655QE', 'cetyl aldehyde', 'hexadecylaldehyde', 'AI3-24252', 'Palmityl Aldehyde', 'N-HEXADECAN-1-AL', 'SCHEMBL4481', '629-80-1 (unlabeled)', 'GTPL6627', 'Palmitaldehyde, 16-Hexadecanal', 'QSPL 064', 'CHEMBL1235338', 'DTXSID5042039', 'LMFA06000088', 'RB3019', 'AKOS005145523', 'CS-W004305', 'DB03381', 'HY-W004305', 'AS-56311', 'SY053520', 'FT-0626966', 'H1296', 'NS00022585', 'C00517', 'Q27077978', 'DB-073236', 'hexadecanal', 'Hexadecanal', '629-80-1']	240.245316	5.666600000000005	missing	mcebio	pluskal_mce_1D2_B7_id
ZROCWKZRGJYPTG-UHFFFAOYSA-N	ZROCWKZRGJYPTG	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC	AZ7550	['AZ7550', '1421373-99-0', 'Osimertinib metabolite M3', 'AZ-7550', 'NI2ZUZ6F4O', 'N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide', 'UNII-NI2ZUZ6F4O', 'CHEMBL3353412', '2-Propenamide, N-(4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-2-(methyl(2-(methylamino)ethyl)amino)phenyl)-', 'N-(4-Methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-2-(methyl(2-(methylamino)ethyl)amino)phenyl)-2-propenamide', 'N-[4-Methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]-2-[methyl[2-(methylamino)ethyl]amino]phenyl]-2-propenamide', 'SCHEMBL14661086', 'ZROCWKZRGJYPTG-UHFFFAOYSA-N', 'DTXSID301104157', 'BCP20939', 'EX-A6199', 'HY-B0794', 'BDBM50029687', 'AKOS040740713', 'AZ 7550', 'CS-8145', 'AC-35817', 'TS-07927', 'N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-[methyl-(2-methylaminoethyl)amino]phenyl)prop-2-enamide', 'N-[2-(2,5-diazahex-2-yl)-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl]prop-2-enamide', 'N-[2-[Methyl 2-(methylamino)ethylamino]-4-methoxy-5-[4-(1-methyl-1H-indole-3-yl)pyrimidine-2-ylamino]phenyl]acrylamide', 'AZ7550 Mesylate', 'AZ-7550 Mesylate', '2319837-99-3', 'AZ7550 trimesylate salt', 'HY-B0794B', 'MS-31402', 'CS-0044832', 'F82218', 'AZ7550 Mesylate (1421373-99-0 free base)', 'AZ7550', 'AZ7550 Mesylate', None]	485.253923	1.3743100000000004	positive	mcebio	pluskal_mce_1D2_B7_id
SHZKQBHERIJWAO-AATRIKPKSA-N	SHZKQBHERIJWAO	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1	ozagrel	['ozagrel', '82571-53-7', 'Ozagrel [INN]', 'OKY-046', '(E)-3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)ACRYLIC ACID', 'Ozagrel free acid', 'KCT-0809', 'Domenan', '(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'CHEMBL11662', '(E)-p-(Imidazol-1-ylmethyl)cinnamic acid', 'L256JB984D', '82571-53-7 (free base)', 'Ozagrel (INN)', 'Ozagrelum [Latin]', 'pulmoza', 'Ozagrelum', '2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)-', 'UNII-L256JB984D', 'MFCD00868231', 'Cataclot (TN)', 'Ozagrel,(S)', 'Ozagrel, OKY-046', 'OZAGREL [MI]', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, (E)-', '3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid', 'OZAGREL [MART.]', 'Prestwick2_000979', 'Prestwick3_000979', 'OZAGREL [WHO-DD]', 'SCHEMBL4210', 'BSPBio_001017', 'BPBio1_001119', 'GTPL9866', 'OKY046', 'DTXSID6048547', 'CHEBI:92359', 'CHEBI:134938', 'SHZKQBHERIJWAO-AATRIKPKSA-N', 'HMS2089O14', 'HMS3649M21', 'HMS3884N21', '3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2E-PROPENOIC ACID', 'BCP12147', 'EX-A5744', 'HY-B0428', 'BDBM50017896', 's2496', 'AKOS015889403', 'AC-2080', 'CCG-266782', 'DB12017', 'NCGC00025195-02', 'AS-71327', 'LS-14195', 'SBI-0207081.P001', 'AB00514722', 'NS00068113', 'SW197369-5', '3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'D08327', '(E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)', 'AB00514722-10', 'AB00514722-12', 'AB00514722-13', 'AB00514722_14', 'AB00514722_15', '(E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'Q-100843', 'Q7116436', 'SR-01000597793-8', '3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'BRD-K19525698-003-01-1', 'BRD-K53061490-003-03-0', '(2E)-3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]ACRYLIC ACID', '(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid', '(E)-3-[P-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2-PROPENOIC ACID', '4-(1H-Imidazole-1-ylmethyl)benzenepropenoic acid', '(E)-3-[4-(1H-Imidiazol-1-ylmethyl)phenyl]-2-propenic acid', 'ozagrel', 'Ozagrel', '82571-53-7']	228.089878	1.91978	both	mcebio	pluskal_mce_1D2_B7_id
BTUWHHFNOHVCMQ-UHFFFAOYSA-N	BTUWHHFNOHVCMQ	O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12	O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12	Akt1 and Akt2-IN-1	['Akt1 and Akt2-IN-1', '893422-47-4', 'Akt Inhibitor 17', 'Akt1/Akt2-IN-1', 'CHEMBL507130', '3-phenyl-2-[4-[[4-[5-(2-pyridinyl)-1H-1,2,4-triazol-3-yl]-1-piperidinyl]methyl]phenyl]-1,6-Naphthyridin-5(6H)-one', 'SCHEMBL1059047', 'BTUWHHFNOHVCMQ-UHFFFAOYSA-N', 'BDBM50256713', 'NSC789224', 'AKOS030260386', 'AKOS040741060', 'CS-5181', 'NSC-789224', 'SB19240', 'NCGC00485474-01', 'HY-50862', 'MS-29949', 'FT-0765056', 'F85311', 'A856165', '3-phenyl-2-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-1,6-naphthyridin-5(6H)-one', '3-phenyl-2-(4-{[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)-1,6-naphthyridin-5(6H)-one', '3-phenyl-2-[4-({4-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}methyl)phenyl]-5,6-dihydro-1,6-naphthyridin-5-one', '3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one', 'DB-010910', 'Akt1 and Akt2-IN-1', 'Akt1 and Akt2-IN-1', '893422-47-4']	539.243359	5.038790000000005	positive	mcebio	pluskal_mce_1D2_B7_id
MCJGNVYPOGVAJF-UHFFFAOYSA-N	MCJGNVYPOGVAJF	Oc1c2ncccc2ccc1	Oc1c2ncccc2ccc1	8-HYDROXYQUINOLINE	['8-HYDROXYQUINOLINE', 'quinolin-8-ol', '148-24-3', '8-quinolinol', 'Oxyquinoline', 'Oxine', 'Quinophenol', 'Oxychinolin', '8-Quinol', '8-Oxyquinoline', 'Phenopyridine', 'Oxin', 'Oxybenzopyridine', 'Hydroxybenzopyridine', '1-Azanaphthalene-8-ol', '8-Hydroxychinolin', 'Bioquin', 'Tumex', '8-Chinolinol', '8-Hydroxy-chinolin', 'Fennosan H 30', '8-OQ', 'Fennosan', 'Oxyquinol', 'o-Oxychinolin', '8-Oxychinolin', 'Usaf ek-794', 'Fennosan HF-15', 'HYDROXYQUINOLINE', 'Oxyquinoline [USAN]', 'Caswell No. 719', 'NCI-C55298', 'NSC 2039', 'Quinoline, 8-hydroxy-', '8-hydroxy-quinoline', 'CCRIS 340', 'MFCD00006807', 'Oxoquinoline', 'Albisal', 'NSC 615011', 'HSDB 4073', 'NSC-2039', 'EINECS 205-711-1', 'UNII-5UTX5635HP', 'EPA Pesticide Chemical Code 059803', 'NSC-285166', 'NSC-402623', 'NSC-615011', 'BRN 0114512', '5UTX5635HP', 'DTXSID5020730', 'CHEBI:48981', 'AI3-00483', 'NSC-48037', 'NSC-54230', 'NSC-82404', 'NSC-82405', 'NSC-82409', 'NSC-82410', 'NSC-82412', 'NSC285166', 'J2.960B', 'DTXCID30730', 'MLS002702126', 'CHEMBL310555', 'quinoline-8-ol', 'EC 205-711-1', 'Oxyquinoline (8-Hydroxyquinoline)', '5-21-03-00252 (Beilstein Handbook Reference)', 'NSC 82404', 'NSC615011', 'Oxyquinoline (USAN)', 'NCGC00090708-03', 'NCGC00090708-05', 'OXYQUINOLINE (II)', 'OXYQUINOLINE [II]', '8 Hydroxyquinoline', 'WLN: T66 BNJ JQ', 'Oxine;8-Hydroxyquinoline;Quinophenol;8-Quinolinone', '8-HYDROXYQUINOLINE (IARC)', '8-HYDROXYQUINOLINE [IARC]', '8-Chinolinol [Czech]', 'o-Oxychinolin [German]', '8 Oxyquinoline', '8 Quinolinol', 'CAS-148-24-3', 'Manganese, bis(8-quinolinolato)-', 'SMR000112313', '8-Hydroxy-chinolin [German]', '8-hydroxy quinoline', 'Oxychinoline', '8-Oxyquinolin', '8-Quinolinone', '8-Quinolol', '8-hydroxiquinoline', '8-hydroxychinoline', '8-hydroxylquinoline', 'HQY', 'UDDER BALM', '8-Quinolinol, p.a.', 'Spectrum_001053', '3vh9', '8-Hydroxyquinoline Oxine', 'Spectrum2_000697', 'Spectrum3_000534', 'Spectrum4_000465', 'Spectrum5_001280', '8-Hydroxyquinoline, 99%', 'NCIMech_000694', 'OXYQUINOLINE [HSDB]', 'OXYQUINOLINE [INCI]', 'cid_1923', 'NCIStruc1_000152', 'NCIStruc2_000240', 'Oxyquinol Reference Spectrum', 'NCIOpen2_000962', 'NCIOpen2_001020', 'NCIOpen2_001220', 'NCIOpen2_004264', 'OXYQUINOLINE [VANDF]', 'Pesticide Code: 059803', 'SCHEMBL37189', 'BSPBio_002147', 'KBioGR_000910', 'KBioSS_001533', 'MLS001055492', 'BIDD:ER0371', 'DivK1c_000757', 'SPBio_000853', '8-Hydroxyquinoline, crystalline', 'HYDROXYQUINOLINE [VANDF]', '8-HYDROXYQUINOLINE [MI]', 'BDBM32203', 'HMS502F19', 'KBio1_000757', 'KBio2_001533', 'KBio2_004101', 'KBio2_006669', 'KBio3_001647', 'HYDROXYQUINOLINE [WHO-DD]', 'NSC2039', 'NINDS_000757', '8-Quinolinol (7CI,8CI,9CI)', 'HY-B1005', 'STR00721', 'Tox21_113083', 'Tox21_202986', 'Tox21_400006', '8-Oxychinolin, 8-Quinolinol, Oxine', 'CCG-35870', 'NSC 48037', 'NSC 54230', 'NSC 82405', 'NSC 82409', 'NSC 82410', 'NSC 82412', 'NSC402623', 's4547', '8-Hydroxyquinoline ACS Reagent Grade', 'AKOS001061311', 'AC-5109', 'CS-4502', 'DB11145', 'NSC 285166', 'NSC 402623', 'PS-4553', 'SB40773', '8-Hydroxyquinoline, ACS reagent, 99%', 'IDI1_000757', 'NCGC00090708-01', 'NCGC00090708-02', 'NCGC00090708-04', 'NCGC00090708-06', 'NCGC00090708-07', 'NCGC00090708-08', 'NCGC00090708-11', 'NCGC00260531-01', 'NCI60_001712', 'NCI60_002335', 'SBI-0051472.P003', 'AM20050821', 'FT-0621550', 'H0305', 'NS00010316', '8-Quinolinol, JIS special grade, >=99.0%', '8-Quinolinol, Vetec(TM) reagent grade, 99%', 'EN300-17403', 'C19434', 'D05321', 'P17615', 'US9394254, 6', '8-Quinolinol, PESTANAL(R), analytical standard', 'AB00052065_08', '8-Quinolinol, >=99% (perchloric acid titration)', 'A808745', 'AP-065/40180076', 'Q270162', 'CU-01000012874-2', 'W-108106', 'BRD-K66808046-065-01-1', 'Z56926518', 'F0001-0526', 'InChI=1/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11', '8-Quinolinol, puriss. p.a., ACS reagent, for the detection and determination of Al, Mg and others, >=99.0% (NT)', '8-Quinolinol, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99% (perchloric acid titration)', 'NSC 82408', 'ACT08881', 'STK943764', '8-HYDROXYQUINOLINE ACS GRADE 100G', 'DB-012222', '8-HYDROXYQUINOLINE', '8-Hydroxyquinoline', '148-24-3']	145.052764	1.04957	positive	mcebio	pluskal_mce_1D2_B8_id
IQDIERHFZVCNRZ-LRCDAWNTSA-N	IQDIERHFZVCNRZ	CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1C2(C)O	C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O	Imperialine	['Imperialine', 'sipeimine', '61825-98-7', 'Kashmirine', 'Cevan-6-one, 3,20-dihydroxy-, (3-beta,5-alpha,17-beta)-', 'JKN43410XZ', '(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one', 'UNII-JKN43410XZ', 'Imperialin', 'NSC-282170', 'Imperialine ,(S)', '(3-beta,5-alpha,17-beta)-3,20-Dihydroxycevan-6-one', 'CHEMBL1623724', 'CHEBI:184104', 'DTXSID001031589', 'Cevan-6-one, 3,20-dihydroxy-, (3.beta.,5.alpha.,17.beta.)-', 'HY-N0696', 'BDBM50270727', 'MFCD00171661', 's9233', 'AKOS001580849', 'CCG-269000', 'CS-3729', 'NSC 282170', 'MS-27627', '1ST158064', 'NS00094271', '3beta,20beta-dihydroxy-6-one-5alpha-cevanine', 'SR-01000805467', 'Q-100713', 'SR-01000805467-3', 'Q17107392', '(3S,4aS,6aS,6bS,8aR,9S,9aS,12S,15aS,15bR,16aS,16bR)-3,9-dihydroxy-9,12,16b-trimethyldocosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-5(1H)-one', 'Imperialine', 'Sipeimine', '61825-98-7']	429.324294	3.8863000000000034	positive	mcebio	pluskal_mce_1D2_B8_id
WDQPAMHFFCXSNU-UHFFFAOYSA-N	WDQPAMHFFCXSNU	CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1	CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1	clofazimine	['clofazimine', '2030-63-9', 'Lamprene', 'Chlofazimine', 'Lampren', 'Clofazimina', 'Clofaziminum', 'NSC-141046', 'B 663 (Pharmaceutical)', 'Clofaziminum [INN-Latin]', 'Clofazimina [INN-Spanish]', 'G 30320', 'B-663', 'N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine', '3-(p-Chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin', '3-(p-Chloroanilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)phenazine', 'B 663', '3-(p-Chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-phenazine', 'G-30320', 'D959AE5USF', '2-Phenazinamine, N,5-bis(4-chlorophenyl)-3,5-dihydro-3-((1-methylethyl)imino)-', 'CHEMBL1083384', 'DTXSID7022839', 'N,5-Bis(4-chlorophenyl)-3,5-dihydro-3-(isopropylimino)phenazin-2-amine', '2-Phenazinamine, 3,5-dihydro-N,5-bis(4-chlorophenyl)-3-((1-methylethyl)imino)-', 'N,5-Bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-2-phenazinamine', 'MFCD00056793', 'MMV687800', 'NSC141046', 'Phenazine, 2,10-dihydro-3-(p-chloroanilino)-10-(p-chlorophenyl)-2-(isopropylimino)-', 'Phenazine, 3-(p-chloroanilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-', 'NCGC00016600-01', 'CAS-2030-63-9', 'N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine', '2-Phenazinamine, N,5-bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-', '3-(p-Chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)phenazine', 'Riminophenazine', '(E)-N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine', 'N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine', 'B 663 (VAN)', '(3Z)-N,5-bis(4-chlorophenyl)-3-[(1-methylethyl)imino]-3,5-dihydrophenazin-2-amine', 'Lamprene (TN)', 'SMR000058704', 'B 663, pharmaceutical', 'SR-05000001807', 'EINECS 217-980-2', 'UNII-D959AE5USF', 'NSC 141046', 'BRN 0060420', 'Colfazimine', 'Clofazimine (JAN/USP/INN)', '(3E)-N,5-bis(4-chlorophenyl)-3-isopropylimino-phenazin-2-amine', 'Clofazimine [USAN:USP:INN:BAN]', 'Prestwick_685', '3-(p-Chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin [German]', 'SMP2_000339', 'B663', 'CPD000058704', 'CLOFAZIMINE [MI]', 'Prestwick0_000376', 'Prestwick1_000376', 'Prestwick2_000376', 'Prestwick3_000376', 'CLOFAZIMINE [INN]', 'CLOFAZIMINE [JAN]', 'CLOFAZIMINE [USAN]', 'B. 663', 'CLOFAZIMINE [VANDF]', 'COLFAZIMINE [VANDF]', 'cid_2794', 'CHEMBL1292', 'CLOFAZIMINE [MART.]', 'BIDD:PXR0147', 'SCHEMBL26757', 'SCHEMBL26758', 'BSPBio_000531', 'CLOFAZIMINE [USP-RS]', 'CLOFAZIMINE [WHO-DD]', 'CLOFAZIMINE [WHO-IP]', '4-25-00-03033 (Beilstein Handbook Reference)', 'MLS000028617', 'MLS001424318', 'MLS006010789', 'SPBio_002452', 'BPBio1_000585', 'CHEBI:3749', 'DTXCID302839', 'GTPL9184', 'SCHEMBL5663361', 'CLOFAZIMINE [ORANGE BOOK]', 'WDQPAMHFFCXSNU-KRUMMXJUSA-N', 'CLOFAZIMINE [EP MONOGRAPH]', 'CLOFAZIMINE [USP IMPURITY]', 'HMS1569K13', 'HMS2052B05', 'HMS2093J10', 'HMS2096K13', 'HMS2231B04', 'HMS3370N05', 'HMS3394B05', 'HMS3652A16', 'HMS3713K13', 'KUC109573N', 'Pharmakon1600-01505974', 'CLOFAZIMINE [USP MONOGRAPH]', 'AMY22515', 'BCP07792', 'CLOFAZIMINUM [WHO-IP LATIN]', 'HY-B1046', 'KSC-27-052A', 'Tox21_110516', 'BDBM50318909', 'BDBM50378783', 'NSC759283', 's4107', 'AKOS015896438', 'AKOS026749881', 'N,5-Bis(4-chlorophenyl)-3,5-dihydro-3-(isopropyliaino)phenazin-2-amine', 'CCG-101159', 'CCG-269477', 'CS-4567', 'DB00845', 'KS-1412', 'NC00409', 'NSC-759283', 'NCGC00016600-02', 'NCGC00016600-03', 'NCGC00016600-04', 'NCGC00016600-05', 'NCGC00016600-07', 'NCGC00016600-08', 'NCGC00016600-09', 'NCGC00179529-01', 'SMR004701474', 'Clofazimine 100 microg/mL in Acetonitrile', 'Phenazine,10-dihydro-2-(isopropylimino)-', 'SBI-0206865.P001', 'C2866', 'FT-0657414', 'NS00011720', 'SW196840-4', 'C06915', 'D00278', 'EN300-267815', 'A814428', 'EN300-21680301', 'Q418611', 'SR-01000000259', 'J-013203', 'SR-01000000259-6', 'SR-05000001807-1', 'SR-05000001807-2', 'BRD-K56614220-001-10-9', 'Z2037279473', 'Clofazimine, European Pharmacopoeia (EP) Reference Standard', 'N,5-bis(4-chlorophenyl)-3-propan-2-ylimino-2-phenazinamine', 'N,5-bis(4-chlorophenyl)-3-propan-2-ylimino-phenazin-2-amine', 'Clofazimine, United States Pharmacopeia (USP) Reference Standard', '2-p-Chloranilino-5-p-chlorphenyl-3,5-dihydro-3-isopropylimino-phenazin', '(3E)-N,5-bis(4-chlorophenyl)-3-[(propan-2-yl)imino]-3,5-dihydrophenazin-2-amine', '(4-Chloro-phenyl)-[5-(4-chloro-phenyl)-3-isopropylimino-3,5-dihydro-phenazin-2-yl]-amine', '2-Phenazinamine,5-bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-', '2-Phenazinamine,5-dihydro-N,5-bis(4-chlorophenyl)-3-[(1-methylethyl)imino]-', '2-Phenazinamine,N,5-bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-', 'Clofazimine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'N,5-Bis(4-chlorophenyl)-3-([1-methylethyl]imino)-3,5-dihydro-2-phenazinamine #', 'N,5-bis(4-chlorophenyl)-3-[(propan-2-yl)imino]-3,5-dihydrophenazin-2-amine', 'Phenazine,10-dihydro-3-(p-chloroanilino)-10-(p-chlorophenyl)-2-(isopropylimino)-', '2458811-14-6', '(non-d)Clofazimine-d7', 'A16462', 'clofazimine', 'Clofazimine', '2030-63-9']	472.122152	6.630020000000005	positive	mcebio	pluskal_mce_1D2_B8_id
BPFYOAJNDMUVBL-UHFFFAOYSA-N	BPFYOAJNDMUVBL	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1	Marbofloxacin	['Marbofloxacin', '115550-35-1', 'Marbocyl', 'Zeniquin', 'Marbofloxacine', 'Marbofloxacino', 'Marbofloxacinum', 'Marbofloxacine [INN-French]', 'Marbofloxacinum [INN-Latin]', 'Marbofloxacino [INN-Spanish]', 'UNII-8X09WU898T', 'CCRIS 8212', 'DTXSID4046600', '8X09WU898T', '9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(3,2,1-ij)(4,1,2)benzoxadiazine-6-carboxylic acid', 'DTXCID2026600', 'RO 09-1168', 'MFCD00864820', '7H-Pyrido[3,2,1-ij][4,1,2]benzoxadiazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid', 'NCGC00166310-01', 'Marbofloxacine (INN-French)', 'Marbofloxacinum (INN-Latin)', '7H-Pyrido(3,2,1-ij)(4,1,2)benzoxadiazine-6-carboxylic acid, 2,3-dihydro-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid', 'Marbofloxacino (INN-Spanish)', 'MARBOFLOXACIN (MART.)', 'MARBOFLOXACIN [MART.]', 'Marbofloxacin [INN]', '9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[3,2,1-ij][4,1,2]benzoxadiazine-6-carboxylic Acid', '9-Fluoro-3,7-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic Acid', 'CAS-115550-35-1', 'Marbofloxacin [INN:BAN]', 'Marboquin', 'FluroFlox', '9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-pyrido[3,2,1-ij][4,1,2]benzoxadiazine-6-carboxylic acid; Aurizon; Marbocyl; Marbofloxacin; Zeniquin', 'DELAQUIN', 'Marbofloxacin (USP/INN)', 'MARBOFLOXACIN [MI]', 'Oprea1_079403', 'Marbofloxacin Chewable Tablets', 'SCHEMBL134860', 'CHEMBL478120', 'CHEBI:94723', 'EX-A015', 'MARBOFLOXACIN [GREEN BOOK]', 'HY-B0126', 'RKL10084', 'Marbofloxacin for peak identification', 'Tox21_112406', 's1464', 'AKOS015853291', 'Tox21_112406_1', 'BCP9000896', 'CCG-229989', 'CS-1892', 'DB11426', 'GS-3323', 'NCGC00166310-02', 'NCGC00166310-03', '7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-piperazino)-7-oxo-7H-pyrido[1,2,3-ij][1,2,4]benzoxadiazine-6-carboxylic acid', 'AC-24289', 'BM164656', 'FT-0628168', 'M2240', 'NS00010545', 'D08156', 'H10130', 'AB01566820_01', 'Marbofloxacin, VETRANAL(TM), analytical standard', 'Q909359', 'SR-01000772975', 'Q-201338', 'SR-01000772975-2', 'Marbofloxacin, European Pharmacopoeia (EP) Reference Standard', 'Marbofloxacin for peak identification, European Pharmacopoeia (EP) Reference Standard', '7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2- diazatricyclo[7.3.1.0^5,13^]trideca-5,7,9(13),11-tetraene-11-carboxylic acid', '7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13),11-tetraene-11-carboxylic acid', '7-Fluoro-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate', '7H-1,3,4-Oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-', '9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl -1-piperazinyl)-7-oxo-7H-pyrido[3,2,1-ij][4,1,2]benzoxadiazine-6-carboxylic acid', '9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyridol(3,2,1-ij)(4,2,1)benzoxadiazin-6 carboxylic acid', '9-fluoro-2,3-dihydro-3-methyl-10-(4-methylpiperazin-1-yl)- 7-oxo-7H-pyrido[1,2,3-ij][1,2,4]benzoxadiazine-6-carboxylic acid', '9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-pyrido[3,2,1-ij][4,1,2]benzoxadiazine-6-carboxylic acid', 'DB-041275', '7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.0^{5,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', 'Marbofloxacin', 'Marbofloxacin', '115550-35-1']	362.139033	0.0820400000000003	positive	mcebio	pluskal_mce_1D2_B8_id
LBWQSAZEYIZZCE-SNVBAGLBSA-N	LBWQSAZEYIZZCE	CCC(C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12	CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)nc(OC)cc3)c(C)nn12	PEXACERFONT	['PEXACERFONT', '459856-18-9', 'BMS-562086', 'CRF1 ANTAGONIST', 'LF1VBG4ZUK', 'Dpc-a69448', 'BMS562086', 'N-((R)-sec-butyl)-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine', '8-(6-Methoxy-2-methylpyridin-3-yl)-2,7-dimethyl-N-((1R)-1-methylpropyl)pyrazolo(1,5-a)-1,3,5-triazin-4-amine', 'N-[(2R)-butan-2-yl]-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine', 'UNII-LF1VBG4ZUK', 'Pexacerfont [USAN]', 'Pexacerfont [USAN:INN]', '8-(6-Methoxy-2-methylpyridin-3-yl)-2,7-dimethyl-N-[(1R)-1-methylpropyl]pyrazolo[1,5-a]-1,3,5-triazin-4-amine', 'N-((2R)-BUTAN-2-YL)-8-(6-METHOXY-2-METHYLPYRIDIN-3-YL)-2,7-DIMETHYLPYRAZOLO(1,5-A)(1,3,5)TRIAZIN-4-AMINE', 'BMS 562086', 'PEXACERFONT [INN]', 'Pexacerfont (USAN/INN)', 'CHEMBL482950', 'SCHEMBL5235999', 'BDBM29490', 'GTPL10379', 'DTXSID60196675', 'CHEBI:177416', 'EX-A3079', 'ZB1563', 'AKOS040742389', 'CS-6630', 'DB12572', 'AC-32621', 'HY-12127', 'MS-25202', 'NS00072040', 'D10022', 'D70085', 'Pyrazolo[1,5-a]-1,3,5-triazine, 13-15', 'Q7179563', '(r)-n-(sec-butyl)-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethyl pyrazolo[1,5-a][1,3,5]triazin-4-amine', '8-(6-Methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-[(1R)-1-methylpropyl]pyrazolo[1,5-a]-1,3,5-triazin-4-amine', 'Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, 8-(6-methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-((1R)-1-methylpropyl)-', 'BMS562086;BMS 562086;BMS-562086', 'PEXACERFONT', 'Pexacerfont', '459856-18-9']	340.201159	1.7291799999999995	positive	mcebio	pluskal_mce_1D2_B8_id
CMSGWTNRGKRWGS-NQIIRXRSSA-N	CMSGWTNRGKRWGS	CCOC(=O)N1c2c(cc(C(F)(F)F)cc2)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1CC	CCOC(=O)N1c2c(cc(C(F)(F)F)cc2)[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC	Torcetrapib	['Torcetrapib', '262352-17-0', 'CP-529414', 'CP 529414', 'CP-529,414', '(2R,4S)-4-((3,5-Bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester', 'CHEMBL479527', 'ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate', 'CHEBI:49203', '4N4457MV2U', '1(2H)-Quinolinecarboxylic acid, 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, ethyl ester, (2R,4S)-', 'Ethyl (2R,4S)-4-((3,5-bis(trifluoromethyl)benzyl)(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate', 'ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate', 'Torcetrapib [USAN]', 'MFCD09260777', '(2R,4S)-ethyl 4-((3,5-bis(trifluoromethyl)benzyl)(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate', '(2R,4S)-Rel-ethyl 4-((3,5-bis(trifluoromethyl)benzyl)(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate', '262350-59-4', 'C26H25F9N2O4', 'Torcetrapib (USAN/INN)', 'Torcetrapib [USAN:INN]', 'UNII-4N4457MV2U', ')-carboxylate', 'ethyl (2r,4s)-4-[[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2h)-carboxylate', 'TORCETRAPIB [MI]', 'TORCETRAPIB [INN]', 'TORCETRAPIB [MART.]', 'SCHEMBL49081', 'TORCETRAPIB [WHO-DD]', 'MLS006010664', 'Torcetrapib (CP-529414)', 'Torcetrapib, >=98% (HPLC)', 'DTXSID20180873', 'EX-A081', 'AMY24146', 'BDBM50312718', 'HB0879', 's2792', 'AKOS024458018', 'CCG-270197', 'CS-3497', 'DB06281', 'NCGC00346703-01', 'NCGC00346703-03', '1(2H)-Quinolinecarboxylic acid, 4-(((3,5-bis(trifluoromethyl)phenyl)methyl) (methoxycarbonyl)amino)-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, ethyl ester, (2R,4S)-', 'AC-35371', 'AS-16356', 'ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonyl-amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate', 'HY-12089', 'SMR004701649', 'NS00070398', 'D06195', 'A818334', 'SR-01000944945', 'Q7825530', 'SR-01000944945-1', 'W-202112', 'BRD-K55675242-001-03-0', '(2R, 4S)-4-[(3,5-Bis-trifluoromethyl-benzyl)-methoxycarbonyl-amino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester', '(2R,4S)-4-[[[3,5-bis(Trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-6- (trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylic acid ethyl ester', '(2R,4S)-4-[[[3,5-bis(Trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylic acid ethyl ester', '(2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H', '0RP', '1(2H)-Quinolinecarboxylic  acid,  4-(((3,5-bis(trifluoromethyl)phenyl)methyl) (methoxycarbonyl)amino)-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-,   ethyl  ester,  (2R,4S)-', 'ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H )-carboxylate', 'Torcetrapib', 'Torcetrapib', '262352-17-0']	600.167061	7.543740000000006	both	mcebio	pluskal_mce_1D2_B8_id
IMOZEMNVLZVGJZ-QGZVFWFLSA-N	IMOZEMNVLZVGJZ	CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1	CCOc1c(OC)ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1	Apremilast	['Apremilast', '608141-41-9', 'OTEZLA', 'CC-10004', 'CC 10004', 'Apremilast (CC-10004)', 'CC10004', 'CHEBI:78540', 'apremilastum', 'UNII-UP7QBP99PN', 'UP7QBP99PN', '(S)-N-(2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide', 'C22H24N2O7S', 'HSDB 8221', '(S)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1,3-dione', 'CHEMBL514800', 'N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide', 'N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide', '(+)-N-(2-((1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxo- 2,3-dihydro-1H-isoindol-4-yl)acetamide', 'N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide', 'Apremilast [USAN]', 'Apremilast [USAN:INN]', 'Apremilast?', 'MFCD18782607', 'Acetamide, N-(2-((1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)-', 'Acetamide, N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]-', 'N-(2-((1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)acetamide', 'N-(2-((1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)acetamide', 'N-[2-[(1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]acetamide', 'Apremilast- Bio-X', 'Otezla (TN)', 'APREMILAST [MI]', 'APREMILAST [INN]', 'APREMILAST [JAN]', 'Apremilast (JAN/USAN)', 'APREMILAST [VANDF]', 'APREMILAST [WHO-DD]', 'SCHEMBL302992', 'AMY371', 'GTPL7372', 'APREMILAST [ORANGE BOOK]', 'DTXSID30976289', 'EX-A336', 'L04AA32', 'IMOZEMNVLZVGJZ-QGZVFWFLSA-N', 'cas:608141-41-9;Apremilast', 'BCP03783', 'BCP25283', 'BDBM50248919', 's8034', 'AKOS016339660', 'BCP9000311', 'CCG-269336', 'CS-0671', 'DB05676', 'FK-0727', 'AC-27650', 'BA164215', 'HY-12085', 'BCP0726000109', 'SW219856-1', 'D08860', 'EN300-7423712', 'Q2858961', 'Z1837762189', '(S)-N-{2-[1-(3-ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-acetamide', '4-[[5 pound not7-dihydroxy-2 pound not2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methy l]-3 pound not5-dihydroxy-6 pound not6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2 pound not4-dien- 1-one', 'A9L', 'Acetamide, N-(2-((1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)- 2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)-', '(S)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1,3-dione(Apremilast)', 'Apremilast', 'Apremilast', '608141-41-9']	460.130422	0.9646400000000008	both	mcebio	pluskal_mce_1D2_B8_id
XQYASZNUFDVMFH-CQSZACIVSA-N	XQYASZNUFDVMFH	CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1	C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1	217645-70-0	['217645-70-0', 'BX471', 'BX 471', 'BX-471 free base', 'BX-471', 'ZK-811752', '[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea', '(R)-1-(5-chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea', 'BX-741', '76K17ZG4ZN', 'CHEMBL232656', 'CHEMBL535607', '(2R)-1-(((4-Chloro-2-(ureido)phenoxy)methyl)carbonyl)-2-methyl-4-(4-fluorobenzyl)piperazine', 'Urea, N-(5-chloro-2-(2-((2R)-4-((4-fluorophenyl)methyl)-2-methyl-1-piperazinyl)-2-oxoethoxy)phenyl)-', 'C21H24ClFN4O3', 'Urea, N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-', 'BX-471free base', 'UNII-76K17ZG4ZN', 'GTPL767', 'SCHEMBL4586646', 'DTXSID10176164', 'EX-A519', 'BDBM50174703', 'BDBM50208999', 'MFCD09859709', 'AKOS024457640', 'Zk-811752(bx-471)', 'CS-3283', '1-(2-(2-((R)-4-(4-Fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea', 'BX-471ZK 811752', 'NCGC00370909-03', 'NCGC00370909-05', 'AC-31379', 'BS-16630', 'HY-12080', 'N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-Urea', 'B6060', 'J-690262', 'Q27075605', '(R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea', '(2R)-1-[[2-[(Aminocarbonyl)amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-2-methylpiperazine', '(R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea hydrochloride', '[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]-2-oxo-ethoxy]phenyl]urea', 'A14409', 'N-[5-Chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]urea', '217645-70-0', 'BX471', '217645-70-0']	434.152097	2.18367	both	mcebio	pluskal_mce_1D2_B8_id
BJJXHLWLUDYTGC-ANULTFPQSA-N	BJJXHLWLUDYTGC	C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC	Gestrinone	['Gestrinone', '16320-04-0', 'Dimetriose', 'Nemestran', 'Dimetrose', 'Tridomose', 'Ethylnorgestrienone', 'Gestrigone', 'Gestrinona', 'R-2323', 'RU 2323', 'R 2323', 'Ru-2323', 'A-46745', '(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'DTXSID4023094', 'CHEBI:89642', 'A 46 745', '13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregna-4,9,11-trien-20-yn-3-one', '18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-', '1421533RCM', 'NCGC00167457-01', 'A-46-745', 'DTXCID603094', 'Gestrinonum', 'Gestrinonum [INN-Latin]', 'Gestrinona [INN-Spanish]', 'CAS-16320-04-0', 'A 46745', 'BRN 5610726', 'Gestrinone [USAN:INN:BAN]', 'UNII-1421533RCM', 'GESTRINONE [MI]', '13-Ethyl-17-alpha-ethinyl-17-hydroxygon-4,9,11-trien-3-one', 'GESTRINONE [INN]', 'GESTRINONE [JAN]', 'Gestrinone (USAN/INN)', 'GESTRINONE [USAN]', '13-beta-Ethyl-17-alpha-ethinyl-17-hydroxy-gona-4,9,11-triene-3-one', 'GESTRINONE [MART.]', 'GESTRINONE [WHO-DD]', 'SCHEMBL217651', 'CHEMBL1868702', 'HMS2089K16', 'HMS3715A15', 'Tox21_112461', 'BDBM50423515', 'Gestrinone (1mg/ml in Acetonitrile)', 'AKOS015894932', 'Tox21_112461_1', 'CCG-220967', 'CS-6362', 'DB11619', '18,19-Dinor-17-alpha-pregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-', '18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17-alpha)-', '18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17.alpha.)-', 'Pregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-18,19-dinor-, (17alpha)-', 'NCGC00167457-02', 'HY-101405', 'G0436', 'NS00098763', 'D04317', 'D90768', '3,5-DI-TERT-BUTYL-4-HYDROXYCINNAMICACID', 'AB01275442-01', 'SR-01000872705', 'J-010018', 'Q3761406', 'SR-01000872705-1', '13-Ethyl-17a-ethynyl-17b-hydroxygona-4,9,11-trien-3-one', '(17a)-13-ethyl-17-hydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one', '13-ethyl-17-hydroxy-18,19-Dinor-17a-pregna-4,9,11-trien-20-yn-3-one', '13-ethyl-17alpha-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one', '(17alpha)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one', '(10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one', 'PREGNA-4,9,11-TRIEN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-18,19-DINOR-, (17.ALPHA.)-', 'MFCD00865561', 'Gestrinone', 'Gestrinone', '16320-04-0']	308.17763	3.722800000000003	positive	mcebio	pluskal_mce_1D2_B8_id
BHIAIPWSVYSKJS-UHFFFAOYSA-N	BHIAIPWSVYSKJS	CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1	CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1	Arotinolol	['Arotinolol', '68377-92-4', '5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)thiazol-4-yl)thiophene-2-carboxamide', 'Arotinolol [INN]', 'Arotinololum', 'Arotinololum [Latin]', '(+-)-Arotinolol', 'Arotinolol free base', 'UNII-394E3P3B99', '394E3P3B99', 'NSC-317940', '2-(3-tert-Butylamino-2-hydroxypropylthio)-4-(5-carbamoyl-2-thienyl)thiazole', '5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide', '68377-92-4 (free base)', 'Arotinolol (INN)', 'NSC 317940', '(+-)-5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)-4-thiazolyl)-2-thiophenecarboxamide', '2-Thiophenecarboxamide, 5-(2-((3-((1,1-dimethylethyl)amino)-2-hydroxypropyl)thio)-4-thiazolyl)-', 'C15H21N3O2S3', '5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)-4-thiazolyl)-2-thiophenecarboxamide', 'AROTINOLOL [MI]', 'AROTINOLOL [WHO-DD]', 'SCHEMBL80713', 'CHEMBL93298', 'DTXSID3022619', 'BDBM81885', 'CHEBI:135569', 'AMY14182', 'MFCD00865895', 'NSC317940', 'AKOS016014208', 'DB09204', 'HY-122537A', 'BS-42433', 'CAS_52560-77-7', 'CS-0102757', 'FT-0601557', 'C76165', 'D07465', 'A867056', 'L013390', 'SR-01000944984', 'Q4795601', 'SR-01000944984-1', '5-(2-(3-(tert-butylamino)-2-hydroxypropylthio)thiazol-4-yl)thiophene-2-carboxamide', '(+/-)-5-(2-((3-(TERT-BUTYLAMINO)-2-HYDROXYPROPYL)THIO)-4-THIAZOLYL)-2-THIOPHENECARBOXAMIDE', '2-Thiophenecarboxamide,5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-', '5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)-2-thiophenecarboxamide', '5-[2-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}thio)-1,3-thiazol-4-yl]thiophene-2-carboxamide', 'DB-055146', 'Arotinolol', 'Arotinolol', '68377-92-4']	371.07959	2.26886	both	mcebio	pluskal_mce_1D2_B8_id
YCWQAMGASJSUIP-YFKPBYRVSA-N	YCWQAMGASJSUIP	[N-]=[N+]=CC(=O)CCC(N)C(=O)O	[N-]=[N+]=CC(=O)CC[C@H](N)C(=O)O	6-diazo-5-oxo-L-norleucine	['6-diazo-5-oxo-L-norleucine', '157-03-9', 'diazooxonorleucine', 'L-DON', 'L-Norleucine, 6-diazo-5-oxo-', '6-Diazo-5-oxo-L-nor-Leucine', 'L-6-Diazo-5-oxonorleucine', 'NSC-7365', '(S)-2-Amino-6-diazo-5-oxocaproic acid', '03J0H273KZ', 'MFCD00037218', 'DON (pharmaceutical)', 'L-Norleucine,6-diazo-5-oxo-', 'NSC 7365', 'BRN 1725815', 'Norleucine,6-diazo-5-oxo-', 'NSC7365', 'UNII-03J0H273KZ', 'AI3-26441', 'Norleucine, 6-diazo-5-oxo, L-', 'NCIMech_000302', 'NCIStruc1_000220', 'NCIStruc2_000175', '(L)-DON', '4-04-00-03278 (Beilstein Handbook Reference)', 'CHEMBL97485', 'CHEMBL4303391', 'Diazo-5-oxo-L-norleucine, 6-', 'SCHEMBL15349013', 'SCHEMBL15349015', 'KMX-010', 'NCI7365', 'CHEBI:138889', 'DTXSID501028846', 'EX-A1965', 'CCG-35449', 'CCG-37571', 'NCGC00013078', 'NSC823855', 'AKOS030213039', 'NSC-823855', 'NCGC00013078-02', 'NCGC00096202-01', '6-Diazo-5-oxo-L-norleucine, crystalline', '6-DIAZO-5-OXO-L-NORLEUCINE [MI]', '(2S)-2-amino-6-diazo-5-oxohexanoic acid', 'HY-108357', '(2S)-2-amino-6-diazo-5-oxo-hexanoic acid', 'CS-0028442', 'NS00011811', 'F82153', 'A936514', 'Q245487', 'J-009370', 'L-6-Diazo-5-oxonorleucine; DON', '6-diazo-5-oxo-L-norleucine', '6-Diazo-5-oxo-L-nor-Leucine', '157-03-9']	171.064391	-0.9517999999999992	positive	mcebio	pluskal_mce_1D2_B9_id
ODMXWZROLKITMS-RISCZKNCSA-N	ODMXWZROLKITMS	C=CC(=O)N1CC(COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)C(OC)C1	C=CC(=O)N1C[C@H](COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)[C@@H](OC)C1	PF-06459988	['PF-06459988', '1428774-45-1', 'UNII-5IE92SK9EB', '5IE92SK9EB', '1-((3R,4R)-3-(((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)methyl)-4-methoxypyrrolidin-1-yl)prop-2-en-1-one', 'CHEMBL3786098', '1-((3R,4R)-3-(((5-Chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)methyl)-4-methoxy-1-pyrrolidinyl)-2-propen-1-one', '1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one', '2-Propen-1-one, 1-((3R,4R)-3-(((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)methyl)-4-methoxy-1-pyrrolidinyl)-', 'SCHEMBL14800837', 'EX-A2705', 'BDBM50159360', 'MFCD28987462', 'NSC810341', 'AKOS040742401', 'DB14768', 'NSC-810341', 'HY-19985', 'MS-27695', 'CS-0017709', 'A901218', 'PF-06459988, >=98% (HPLC)', 'J3.614.453J', 'PF-06459988', 'PF-06459988', '1428774-45-1']	431.147265	0.4745499999999996	positive	mcebio	pluskal_mce_1D2_B9_id
IQHYCZKIFIHTAI-UHFFFAOYSA-N	IQHYCZKIFIHTAI	O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1	O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1	Imepitoin	['Imepitoin', '188116-07-6', 'AWD 131-138', 'Pexion', 'Imepition', 'Imepitoin [INN]', '2H-Imidazol-2-one, 1-(4-chlorophenyl)-1,5-dihydro-4-(4-morpholinyl)-', 'AWD131-138', 'UNII-19V39682LI', '1-(4-Chlorophenyl)-1,5-dihydro-4-(4-morpholinyl)-2H-imidazol-2-one', '19V39682LI', 'ADD-233089', 'AWD-131-138', '1-(4-Chlorophenyl)-4-morpholino-1H-imidazol-2(5H)-one', 'DTXSID50172160', 'ELB-138', '1-(4-Chlorophenyl)-4-morpholino-imidazolin-2-one', '1-(4-chlorophenyl)-4-(morpholin-4-yl)-2,5-dihydro-1H-imidazol-2-one', 'IMEPITOIN (EMA EPAR VETERINARY)', 'IMEPITOIN [EMA EPAR VETERINARY]', '1-(4-CHLOROPHENYL)-4-(MORPHOLIN-4-YL)-1,5-DIHYDRO-2H-IMIDAZOL-2-ONE', '1-(4-CHLOROPHENYL)-4-MORPHOLIN-4-YL-5H-IMIDAZOL-2-ONE', 'imepitoina', 'imepitoine', 'imepitoinum', '3-(4-chlorophenyl)-5-morpholin-4-yl-4H-imidazol-2-one', 'IMEPITOIN [MI]', 'AWD 131-138(Imepitoin)', 'CHEMBL204240', 'SCHEMBL1645360', 'DTXCID0094651', 'EX-A261', 'HMS3886O19', '1-(4-chlorophenyl)-4-morpholino-1,5-dihydro-2H-imidazol-2-one', 'BCP08396', 's5319', 'AKOS024258133', 'CCG-267239', 'CS-1733', 'NCGC00371144-02', 'NCGC00371144-03', 'AC-36287', 'AS-72354', 'HY-14953', 'FT-0700248', '3-(4-chlorophenyl)-5-morpholino-4H-imidazol-2-one', 'J-690252', 'Q27252133', 'Imepitoin (awd 131-138)', 'MFCD18450225', 'DA-33561', 'J3.500.192A', 'A13726', 'Imepitoin', 'Imepitoin', '188116-07-6']	279.077454	1.63009	both	mcebio	pluskal_mce_1D2_B9_id
QDBVSOZTVKXUES-UHFFFAOYSA-N	QDBVSOZTVKXUES	CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1	CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1	ML324	['ML324', '1222800-79-4', 'ML-324', 'N-(3-(Dimethylamino)propyl)-4-(8-hydroxyquinolin-6-yl)benzamide', 'Ml234', 'N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide', 'MLS002391556', 'Benzamide, N-[3-(dimethylamino)propyl]-4-(8-hydroxy-6-quinolinyl)-', 'N-[3-(dimethylamino)propyl]-4-(8-hydroxy-6-quinolinyl)-benzamide', 'SMR001355524', 'ML 324', 'NCGC00183808-01', 'MLS004685729', 'GTPL9584', 'CHEMBL1398529', 'SCHEMBL14937894', 'BDBM79334', 'EX-A554', 'cid_44143208', 'BCP14395', 'XYB80079', 'MFCD28053518', 'ML-234', 'NCGC00183808', 's7296', 'AKOS027323940', 'CCG-268027', 'CS-3993', 'MMV1580488', 'NCGC00183808-02', 'NCGC00183808-03', 'NCGC00183808-06', 'NCGC00183808-12', 'NCGC00183808-17', 'NCGC00183808-18', 'AC-32787', 'AS-72027', 'HY-12725', 'ML324, >=98% (HPLC)', 'SMR003457050', 'FT-0700123', 'J-690072', 'N-[3-(dimethylamino)propyl]-4-(8-hydroxy-6-quinolinyl)benzamide;2,2,2-trifluoroacetic acid', 'N-[3-(dimethylamino)propyl]-4-(8-hydroxy-6-quinolyl)benzamide;2,2,2-trifluoroacetic acid', 'N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide;2,2,2-trifluoroacetic acid', '5-[4-(Isopropylsulfonyl)phenyl]-3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-2-pyrazinamine', 'N-[3-(dimethylamino)propyl]-4-(8-oxidanylquinolin-6-yl)benzamide;2,2,2-tris(fluoranyl)ethanoic acid', 'DA-47097', 'ML324', 'ML324', '1222800-79-4']	349.179027	1.96334	positive	mcebio	pluskal_mce_1D2_B9_id
PHEZJEYUWHETKO-UHFFFAOYSA-N	PHEZJEYUWHETKO	Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O	Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O	Brequinar	"['Brequinar', '96187-53-0', ""6-Fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid"", 'Brequinar [INN]', 'brequinarum', 'Biphenquinate', ""6-fluoro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid"", 'NSC 368390', 'DUP785', '6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid', '5XL19F49H6', 'Bipenquinate', 'NSC368390', 'brequinarum [Latin]', '6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-quinoline-4-carboxylic acid', ""4-Quinolinecarboxylic acid, 6-fluoro-2-(2'-fluoro(1,1'-biphenyl)-4-yl)-3-methyl-"", ""6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLIC ACID"", 'C23H15F2NO2', 'Brequinarum [INN-Latin]', ""4-Quinolinecarboxylic acid, 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methyl-"", 'UNII-5XL19F49H6', ""6-fluoro-2-{2'-fluoro-[1,1'-biphenyl]-4-yl}-3-methylquinoline-4-carboxylic acid"", 'BREQUINAR [MI]', 'BREQUINAR [WHO-DD]', 'Neuro_000208', 'SCHEMBL49400', 'CHEMBL38434', 'DUP785; Biphenquinate; BPQ', 'GTPL7406', 'BDBM15339', 'DTXSID00242165', 'TQR0591', 'CHEBI:177387', 'HMS3749M07', 'AMY36630', 'BCP06006', 'EX-A1515', 'MFCD00866437', 's6626', 'AKOS016001465', 'CS-7842', 'DB03523', ""4-Quinolinecarboxylic acid,6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4- yl)-3-methyl-"", 'NCGC00480786-05', 'AC-35372', 'DS-15411', 'NCI60_003391', 'HY-108325', 'B5707', 'FT-0757290', 'NS00068683', 'C77324', 'EN300-263943', 'A847266', 'J-515994', 'BPQ; Biphenquinate; DUP 785; DUP785; DUP-785', 'Q27075486', 'Z1847670860', ""6-fluoro-2-(2'-fluoro[biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid"", ""2-(2'-Fluoro-1,1'-biphenyl-4-yl)-6-fluoro-3-methyl-4-quinolinecarboxylic acid"", ""6-Fluoro-2-(2'-fluoro-[1 pound not1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid"", ""6-Fluoro-2-(2'-fluoro-[11'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid"", ""6-fluoro-2-(2'-fluoro-1,1 '-biphe-nyl-4-yl)-3-methyl-4-quinolinecarboxylic acid"", ""6-FLUORO-2-(2'-FLUORO-4-BIPHENYLYL)-3-METHYL-4-QUINOLINECARBOXYLATE"", ""6-Fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methyl-4-quinolinecarboxylic acid"", ""6-Fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methyl-4-quinolinecarboxylic acid #"", ""6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid"", ""6-Fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methyl-4-quinolinecarboxylic acid, (*Sodium sal*)"", 'DB-080409', 'DUP785; NSC 368390', 'Brequinar', 'Brequinar', '96187-53-0']"	375.107085	4.555740000000004	both	mcebio	pluskal_mce_1D2_B9_id
XGVXKJKTISMIOW-CYBMUJFWSA-N	XGVXKJKTISMIOW	Cc1c(-c2cc3c(s2)c(=O)[nH]c(C2CC4CCN2CC4)n3)cn[nH]1	Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@H]2CC4CCN2CC4)n3)cn[nH]1	(R)-Simurosertib	['(R)-Simurosertib', '1330782-69-8', 'CHEMBL4572218', '(R)-TAK-931', '6-(3-methyl-1H-pyrazol-4-yl)-2-[(2R)-quinuclidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one', '(R)-6-(3-Methyl-1H-pyrazol-4-yl)-2-(quinuclidin-2-yl)thieno[3,2-d]pyrimidin-4(1H)-one', '2-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one', 'SCHEMBL12459001', 'EX-A2702A', 'BDBM50506361', 'MFCD32067867', 'NSC801662', 'AKOS040736348', 'HY-100888A', 'NSC-801662', 'AS-79907', 'CS-0096221', 'P20729', '(R)-Simurosertib', '(R)-Simurosertib', '1330782-69-8']	341.131031	2.821950000000001	positive	mcebio	pluskal_mce_1D2_B9_id
HHFOXYBNULCICF-UHFFFAOYSA-N	HHFOXYBNULCICF	O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1	O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1	p32 Inhibitor M36	"['p32 Inhibitor M36', '802555-85-7', 'GNF-Pf-2774', 'p32-IN-M36', ""1,1'-(Propane-1,3-diyl)bis(3-(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea)"", '1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[3-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]propyl]urea', '3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1-[3-({[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl}amino)propyl]urea', 'M36', 'CHEMBL602599', 'AKOS040742358', 'MS-28129', 'HY-124718', 'CS-0087411', 'Z3182045933', '5726-77-2', 'DS-004715', '3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1-[3-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]propyl]urea', 'p32 Inhibitor M36', 'p32 Inhibitor M36', '802555-85-7']"	448.233522	0.8488600000000011	both	mcebio	pluskal_mce_1D2_B9_id
YQLJDECYQDRSBI-UHFFFAOYSA-N	YQLJDECYQDRSBI	CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC	CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC	126411-39-0	"['126411-39-0', 'SR12813', 'SR 12813', 'SR-12813', 'GW 485801', '4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol', 'CHEBI:77317', '6Q7MN2PVB9', 'CHEMBL458767', ""Phosphonic acid, P,P'-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]ethenylidene]bis-, P,P,P',P'-tetraethyl ester"", 'tetraethyl (2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl)bis(phosphonate)', '[2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER', '1ilh', '[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]ethenylidene]bis-phosphonic acid tetraethyl ester', 'tetraethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonate)', '4-(2,2-BIS(DIETHOXYPHOSPHORYL)ETHENYL)-2,6-DITERT-BUTYLPHENOL', ""PHOSPHONIC ACID, P,P'-((3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL)ETHENYLIDENE)BIS-, P,P,P',P'-TETRAETHYL ESTER"", 'UNII-6Q7MN2PVB9', 'tetra-ethyl-2,(3,5-di-tert-butyl-4-hydroxyphenyl)ethenyl-1,1-bisphosphonate', 'BIDD:PXR0009', 'SCHEMBL678403', 'GTPL2763', 'DTXSID90332221', 'BCP25726', 'BFA41139', 'BDBM50030477', 'MFCD00888473', 's8302', 'AKOS024457360', 'Tetraethyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethenyl-1,1-bisphosphonate', 'CCG-269731', 'CS-6038', 'DB04466', 'SR 12813, >=98%, solid', 'NCGC00165888-01', 'AC-32619', 'HY-100793', 'NS00069220', 'SR-12813GW 485801?', 'D84047', 'J-005380', 'BRD-K67097529-001-01-1', 'Q27088861', 'SR-12813;SR12813;GW 485801;GW-485801;GW485801', 'SRL', 'SR-12813GW 485801', '126411-39-0', 'SR12813', '126411-39-0']"	504.240577	7.191260000000009	both	mcebio	pluskal_mce_1D2_B9_id
LKXFSTAQMOENSC-UHFFFAOYSA-N	LKXFSTAQMOENSC	Cc1ccc(NC(=O)Nc2nnc(Sc3c4ccc(OCCCN5CCOCC5)cc4ncn3)s2)cc1	Cc1ccc(NC(=O)Nc2nnc(Sc3c4ccc(OCCCN5CCOCC5)cc4ncn3)s2)cc1	1370256-78-2	"['1370256-78-2', 'SKLB4771', '1-(5-((7-(3-Morpholinopropoxy)quinazolin-4-yl)thio)-1,3,4-thiadiazol-2-yl)-3-(p-tolyl)urea', 'SKLB477', 'CHEMBL2046883', 'FLT3-?IN-?1', 'SKLB4771 (FLT3-IN-1)', '1-(4-methylphenyl)-3-[5-({7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}sulfanyl)-1,3,4-thiadiazol-2-yl]urea', '1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea', ""Urea, N-(4-methylphenyl)-N'-[5-[[7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]thio]-1,3,4-thiadiazol-2-yl]-"", 'FLT3-IN1', 'SCHEMBL22560575', 'BCP15716', 'FLT3-IN-1; SKLB4771', 'VEC25678', 'BDBM50386749', 'MFCD28900746', 's1099', 'AKOS026750328', 'CS-4280', 'NCGC00480922-01', 'AC-35249', 'HY-12960', 'MS-29924', 'A926616', 'FLT3-IN-1', 'FLT3-\u200bIN-\u200b1', '1370256-78-2', 'SKLB4771', '1370256-78-2']"	537.16168	2.7632400000000006	both	mcebio	pluskal_mce_1D2_B9_id
NDDAHWYSQHTHNT-UHFFFAOYSA-N	NDDAHWYSQHTHNT	CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1	CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1	indapamide	['indapamide', '26807-65-8', 'Noranat', 'Veroxil', 'Tertensif', 'Lozol', 'Indaflex', 'Indamol', 'Arifon', 'Fludex', 'Bajaten', 'Ipamix', 'Tandix', 'Natrilix', 'Damide', 'Pressurai', 'Indapamida', 'Metindamide', 'Cormil', 'Indapamidum', 'Natrix', 'flupamid', 'indamide', 'Indapamidum [INN-Latin]', 'SE-1520', 'Indapamida [INN-Spanish]', '1-(4-Chloro-3-sulfamoylbenzamido)-2-methylindoline', 'Fludin', 'Lorvas', 'SE 1520', 'Indapamide (Lozol)', 'FLUBEST', 'RHC 2555', 'USV 2555', 'Benzamide, 3-(aminosulfonyl)-4-chloro-N-(2,3-dihydro-2-methyl-1H-indol-1-yl)-', '4-Chloro-N-(2-methyl-1-indolinyl)-3-sulfamoylbenzamide', 'S-1520', '4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide', 'Hypen SR', 'EINECS 248-012-7', 'NSC-757075', 'BRN 1604026', 'CHEBI:5893', 'DTXSID7044633', 'UNII-F089I0511L', 'KYD-041', '4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide', 'MFCD00079375', 'F089I0511L', 'BENZAMIDE, 4-CHLORO-N-(2-METHYL-1-INDOLINYL)-3-SULFAMOYL-', 'N-(4-Chloro-3-sulfamoylbenzamido)-2-methylindoline', '3-(Aminosulfonyl)-4-chloro-N-(2,3-dihydro-2-methyl-1H-indol-1-yl)benzamide', 'MLS000028554', 'DTXCID5024633', '26807-65-8(free base)', '5-20-06-00348 (Beilstein Handbook Reference)', 'NSC 757075', 'Indapamide [USAN:USP:INN:BAN:JAN]', 'NCGC00018172-03', 'SMR000058829', '4-CHLORO-N-(2-METHYLINDOLIN-1-YL)-3-SULFAMOYLBENZAMIDE', 'Indapamidum (INN-Latin)', 'Indapamida (INN-Spanish)', 'INDAPAMIDE (MART.)', 'INDAPAMIDE [MART.]', 'INDAPAMIDE (USP-RS)', 'INDAPAMIDE [USP-RS]', 'INDAPAMIDE (EP IMPURITY)', 'INDAPAMIDE [EP IMPURITY]', 'INDAPAMIDE (EP MONOGRAPH)', 'INDAPAMIDE [EP MONOGRAPH]', 'INDAPAMIDE (USP MONOGRAPH)', 'INDAPAMIDE [USP MONOGRAPH]', 'Indapamide (USAN:USP:INN:BAN:JAN)', 'RAC INDAPAMIDE', 'Natrix (TN)', 'Lozol (TN)', 'SR-01000003079', 'Indapamid', 'Spectrum_000917', 'INDAPAMIDE [MI]', 'Opera_ID_110', 'INDAPAMIDE [INN]', 'INDAPAMIDE [JAN]', 'Prestwick3_000220', 'Spectrum2_000980', 'Spectrum3_000467', 'Spectrum4_000017', 'Spectrum5_000866', 'INDAPAMIDE [USAN]', 'S1520', 'INDAPAMIDE [VANDF]', 'CHEMBL406', 'Indapamide (JP17/USP)', 'INDAPAMIDE [WHO-DD]', 'SCHEMBL41303', 'BSPBio_000239', 'BSPBio_002174', 'KBioGR_000393', 'KBioSS_001397', 'MLS001148152', 'MLS002222229', 'MLS006011900', 'DivK1c_000508', 'SPECTRUM1500349', 'SPBio_001019', 'BPBio1_000263', 'BR-1015 component Indapamide', 'GTPL7203', 'INDAPAMIDE [ORANGE BOOK]', 'BDBM25901', 'HMS501J10', 'KBio1_000508', 'KBio2_001397', 'KBio2_003965', 'KBio2_006533', 'KBio3_001394', 'C03BA11', 'NINDS_000508', 'HMS1920F19', 'HMS2090M16', 'HMS2091N07', 'HMS2095L21', 'HMS2231G13', 'HMS3259C14', 'HMS3369J20', 'HMS3655E06', 'HMS3712L21', 'HMS3748K05', 'Pharmakon1600-01500349', 'Indapamide 1.0 mg/ml in Methanol', 'AMY31945', 'BCP04140', 'HY-B0259', 'Tox21_110775', 'Tox21_113182', 'Tox21_302687', 'CCG-40198', 'NSC757075', 's1730', '3-(Aminosulfonyl)-4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)benzamide', 'AKOS015888148', 'Tox21_110775_1', 'AB03037', 'AC-2073', 'DB00808', 'KS-5219', 'NC00568', 'Benzamide, 3-(aminosulfonyl)-4-chloro-N-(2,3-dihydro-2-methyl-1H-indol-l-yl)-', 'IDI1_000508', 'NCGC00018172-02', 'NCGC00018172-04', 'NCGC00018172-06', 'NCGC00018172-08', 'NCGC00018172-09', 'NCGC00089727-02', 'NCGC00089727-03', 'NCGC00256884-01', 'SBI-0051415.P003', 'AB00052021', 'I0730', 'NS00000696', 'SW198686-2', 'A23574', 'D00345', 'EN300-117260', 'AB00052021-14', 'AB00052021-15', 'AB00052021_16', 'AB00052021_17', 'Indapamide, analytical standard, for drug analysis', 'J-016554', 'Q1078392', 'SR-01000003079-2', 'SR-01000003079-3', 'BRD-A95869247-001-04-6', 'BRD-A95869247-001-14-5', 'Z1501485351', 'Indapamide, British Pharmacopoeia (BP) Reference Standard', 'Indapamide, European Pharmacopoeia (EP) Reference Standard', 'Indapamide, United States Pharmacopeia (USP) Reference Standard', '3-aminosulfonyl-4-chloro-N-(2,3-dihydro-2-methyl-1H-indol-1-yl)benzamide', '4-chloro-3-aminosulphonyl-N-(2,3-dihydro2-methyl-1H-indol-1-yl)benzamide', 'Indapamide, Pharmaceutical Secondary Standard; Certified Reference Material', '3-(aminosulphonyl)-4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1--yl)benzamide', '3-(aminosulphonyl)-4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)benzamide', '4-Chloro-N-((2RS)-2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide', 'STL257105', 'STL455045', 'DB-047020', '4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzenecarboximidic acid', 'indapamide', 'Indapamide', '26807-65-8']	365.06009	1.4853600000000002	both	mcebio	pluskal_mce_1D2_B9_id
YBHUXHFZLMFETJ-MDZDMXLPSA-N	YBHUXHFZLMFETJ	COc1cc(C=CC(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC	COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC	TG4-155	['TG4-155', '1164462-05-8', '(E)-N-(2-(2-methyl-1H-indol-1-yl)ethyl)-3-(3,4,5-trimethoxyphenyl)acrylamide', '(E)-N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide', 'TG 4-155', 'CHEMBL1368005', 'YBHUXHFZLMFETJ-MDZDMXLPSA-N', 'SMR000237431', 'MLS000724641', 'GTPL5818', 'SCHEMBL14333686', 'HMS2242E03', 'EX-A2930', 'BDBM50016949', 'NSC767453', 's6793', 'AKOS001816787', 'NSC-767453', 'AS-16484', 'HY-18971', 'CS-0014805', 'F20810', 'Q27088974', '(2E)-N-[2-(2-Methyl-1H-indol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)-2-propenamide', '(2E)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)acrylamide', 'TG4-155', 'TG4-155', '1164462-05-8']	394.189257	1.88005	positive	mcebio	pluskal_mce_1D2_B10_id
JCXKHYLLVKZPKE-UHFFFAOYSA-N	JCXKHYLLVKZPKE	Nn1nnc2ccccc21	Nn1nnc2ccccc21	1-aminobenzotriazole	['1-aminobenzotriazole', '1614-12-6', '1H-Benzotriazol-1-amine', '1H-benzo[d][1,2,3]triazol-1-amine', 'benzotriazol-1-amine', '1H-1,2,3-Benzotriazol-1-amine', '1-Benzotriazolamine', '1-Abtz', 'MFCD00132902', '3-Aminobenzotriazole', '1H-1,2,3-Benzotriazol-1-ylamine', 'ABT;3-Aminobenzotriazole', '9EFF75BJ1O', 'CHEMBL101168', 'NSC656987', 'NSC-114498', 'benzotriazolylamine', '1-benzotriazolylamine', 'benzotriazol-1-ylamine', '1H-BENZO(D)(1,2,3)TRIAZOL-1-AMINE', 'NSC 114498', 'Lopac-A-3940', 'ABT; 1-Benzotriazolamine', 'UNII-9EFF75BJ1O', 'Lopac0_000056', 'SCHEMBL94751', 'MLS001056764', 'DTXSID80167140', 'JCXKHYLLVKZPKE-UHFFFAOYSA-N', 'HMS2235A14', 'HMS3260K13', 'HMS3374C01', '1H-BENZOTRIAZOLE, 1-AMINO-', 'Tox21_500056', 'BDBM50106744', 'NSC114498', 's6886', 'AKOS001013369', '1-AMINO-1,2,3-BENZOTRIAZOLE', 'CCG-204151', 'LP00056', 'MS-1148', 'NSC-656987', 'SDCCGSBI-0050044.P002', 's10070', '1-Aminobenzotriazole, >=98.0% (GC)', 'NCGC00015056-01', 'NCGC00015056-02', 'NCGC00015056-03', 'NCGC00015056-04', 'NCGC00015056-08', 'NCGC00093570-01', 'NCGC00093570-02', 'NCGC00260741-01', 'NCI60_019729', 'SMR000326746', 'SY008977', 'HY-103389', 'A3576', 'CS-0027797', 'EU-0100056', 'FT-0691063', 'A 3940', 'M01240', 'EN300-6743522', 'AK-830/25033013', 'SR-01000075675', 'Q-102063', 'SR-01000075675-1', 'BRD-K19037540-001-07-8', 'Q26841296', 'Z56788890', 'InChI=1/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H', 'ABT; 3-Aminobenzotriazole', '1-aminobenzotriazole', '1-Aminobenzotriazole', '1614-12-6']	134.059246	-0.2833200000000004	positive	mcebio	pluskal_mce_1D2_B10_id
ZUZPCOQWSYNWLU-VIFPVBQESA-N	ZUZPCOQWSYNWLU	CNCCCOc1cc(F)c(-c2c(NC(C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1	CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1	Cevipabulin	['Cevipabulin', '849550-05-6', 'TTI-237', 'Cevipabulin [INN]', 'Cevipabulin(TTI 237)', 'P14M0DWS2J', '849550-05-6 (free base)', '5-Chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-((1S)-2,2,2-trifluoro-1-methylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(1S)-2,2,2-trifluoro-1- methylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.', '5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'CEVIPABULIN [WHO-DD]', 'SCHEMBL4042827', 'CHEMBL1182714', 'DTXSID00233997', 'EX-A607', 'BCP28162', 'MFCD09832720', 'AKOS030526926', 'CS-4196', 'DB12533', 'HY-14949', 'MS-28564', 'NS00071026', 'J-690362', 'Q27285989', 'TTI 237; TTI-237; TTI237; D06576; D 06576; D-06576', '(S)-5-Chloro-6-(2,6-difluoro-4-(3-(methylamino)propoxy)phenyl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6-{2,6-difluoro-4-[3-(methylamino) propoxy]phenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'A12591', '849550-67-0', 'Cevipabulin fumarate', 'Cevipabulin fumarate [USAN]', '849550-69-2', 'UNII-Q380BYV049', 'Q380BYV049', 'Cevipabulin fumarate dihydrate', 'Cevipabulin fumarate (USAN)', '(1,2,4)Triazolo(1,5-a)pyrimidin-7-amine, 5-chloro-6-(2,6-difluoro-4-(3-(methylamino)propoxy)phenyl)-N-((1S)-2,2,2-trifluoro-1-methylethyl)-, (2E)-2-butenedioate (1:1), dihydrate', '(E)-but-2-enedioic acid;5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;dihydrate', 'CHEMBL2107322', 'DTXSID60582094', 'TTI-237 FUMARATE DIHYDRATE', 'CEVIPABULIN FUMARATE [WHO-DD]', 'D06576', 'Q27286950', '(2E)-But-2-enedioic acid--5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(2S)-1,1,1-trifluoropropan-2-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine--water (1/1/2)', '5-Chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(1S)-2,2,2-trifluoro-1-methylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (2E)-but-2-enedioate (1:1) dihydrate', 'TTI-237 fumarate', 'Cevipabulin', 'Cevipabulin fumarate', '849550-67-0']	464.115078	2.6366500000000004	both	mcebio	pluskal_mce_1D2_B10_id
CBRJPFGIXUFMTM-WDEREUQCSA-N	CBRJPFGIXUFMTM	C=CC(=O)N1CC(Nc2c3cc[nH]c3ncn2)CCC1C	C=CC(=O)N1C[C@H](Nc2c3cc[nH]c3ncn2)CC[C@@H]1C	1792180-81-4	['1792180-81-4', 'PF-06651600', 'ritlecitinib', '2-Propen-1-one, 1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1-piperidinyl]-', '1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one', '1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one', '2OYE00PC25', 'PF-06651600 free base', 'PF06651600', 'PF 06651600', 'ritlecitinibum', 'Ritlecitinib?', '1-[(2S,5R)-2-methyl-5-{7H-pyrrolo[2,3-d]pyrimidin-4-ylamino}piperidin-1-yl]prop-2-en-1-one', '2-PROPEN-1-ONE, 1-((2S,5R)-2-METHYL-5-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-1-PIPERIDINYL)-', 'RITLECITINIB [INN]', 'UNII-2OYE00PC25', 'RITLECITINIB [WHO-DD]', 'GTPL9559', 'CHEMBL4085457', 'SCHEMBL16764638', 'SCHEMBL24377696', 'C15H19N5O', 'CHEBI:229233', 'BCP24778', 'EX-A2613', 'AKOS040758742', 'example 5 [WO2015083028]', 'CCG-267324', 'DB14924', 'compound 11 [PMID: 28139931]', 'AC-35550', 'BP168506', 'MS-24066', 'RITLECITINIB  (PF-06651600)', 'HY-100754', 'CS-0020243', 'S8538', 'C91239', 'PF06651600;PF 06651600', '1792180-81-4', 'Ritlecitinib', '1792180-81-4']	285.15896	1.1262699999999997	positive	mcebio	pluskal_mce_1D2_B10_id
IQHIEHIKNWLKFB-OBOTWMKHSA-N	IQHIEHIKNWLKFB	O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c3c(=O)oc4c(O)c(O)c(-c5c(O)c(O)c(O)cc15)c1c4c3c(oc1=O)c(O)c2O	O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c3c(=O)oc4c(O)c(O)c(-c5c(O)c(O)c(O)cc15)c1c4c3c(oc1=O)c(O)c2O	Punicalin	['Punicalin', '65995-64-4', 'CHEBI:167696', 'DTXSID301030154', 'AKOS037514809', 'Q-100755', 'Punicalin', 'Punicalin', '65995-64-4']	782.060272	-4.963839999999996	negative	mcebio	pluskal_mce_1D2_B10_id
JEFVYQYZCAVNTP-UHFFFAOYSA-N	JEFVYQYZCAVNTP	CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1	CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1	72926-24-0	['72926-24-0', 'K 858', 'k-858', 'K858', 'N-(4-acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide', 'K858 (Racemic)', 'K858 Racemic', 'N-(4-Acetyl-4,5-dihydro-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)acetamide', '5671-55-6', 'N-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)acetamide', 'ZA4OIM722G', 'CHEMBL1413473', 'MFCD00181155', 'N-(4-Acetyl-4,5-dihydro-5-methyl-5-phenyl-1,3,4-thiadia zol-2-yl)acetamide', 'N-(4-Acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)a cetamide', 'Acetamide, N-(4-acetyl-4,5-dihydro-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)-', 'UNII-ZA4OIM722G', 'CBMicro_027811', 'MLS000557730', 'SCHEMBL12762397', 'CHEBI:94425', 'DTXSID40972156', 'EX-A822', 'HMS2506C14', 'HMS3414B03', 'HMS3678B03', 'BCP17181', 'XCA92624', 'BDBM50431886', 's5933', 'AKOS000671355', 'AKOS016377039', 'CS-5496', 'N-(4-Acetyl-5-methyl-5-phenyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl)-acetamide', 'NCGC00370837-01', 'AC-35424', 'BS-17406', 'HY-19966', 'SMR000178414', 'BIM-0027585.P001', 'FT-0700356', 'K 858, >=98% (HPLC)', 'EN300-54749', 'F31240', 'A923773', 'AG-670/31936054', 'SR-01000391621', 'SR-01000391621-1', 'BRD-A67748489-001-09-2', 'BRD-A67748489-001-11-8', 'Q27166285', 'Z56758544', 'N-(4-Acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)ethanimidic acid', 'DB-114864', '72926-24-0', 'K858 (Racemic)', '72926-24-0']	277.088498	1.80699	both	mcebio	pluskal_mce_1D2_B10_id
LXBIFEVIBLOUGU-DPYQTVNSSA-N	LXBIFEVIBLOUGU	OCC1NCC(O)C(O)C1O	OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O	Migalastat	['Migalastat', '1-deoxygalactonojirimycin', '108147-54-2', '(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol', 'DDIG', '1-Deoxygalactostatin', 'D-Galactitol, 1,5-dideoxy-1,5-imino-', 'UNII-C4XNY919FW', 'C4XNY919FW', 'GR181413A', 'CHEMBL110458', '108147-54-2 (free base)', 'GR-181413A', '1,5-Dideoxy-1,5-imino-D-galactitol', '1,5-Dideoxy-1,5-iminogalactitol', 'Migalastat [INN]', 'Migalastat [USAN:INN]', 'migalastatum', 'DEOXYGALACTONOJIRIMYCIN', 'DGJ', 'D-Galactitol, 1,5-dideoxy-1,5-imino', 'NSC658776', 'Tocris-1258', 'MIGALASTAT [MI]', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3S,4R,5S)-', 'Migalastat (USAN/INN)', 'MIGALASTAT [USAN]', 'MIGALASTAT [WHO-DD]', 'D-galacto-1-Deoxynojirimycin', '2-(Hydroxymethyl)-3,4,5-piperidinetriol hydrochloride', 'SCHEMBL1479364', 'GTPL10200', 'A16AX14', 'CHEBI:135923', 'DTXSID201022520', 'BDBM50163440', '1,5-didesoxy-l,5-imino-D-galactitol', 'DB05018', 'NCGC00025085-01', 'NCGC00686698-01', 'HY-14929', 'CS-0003641', 'NS00123341', 'D10359', 'EN300-255537', 'A937322', 'Q161613', '(2R,3S,4R,5S)-2-Hydroxymethyl-piperidine-3,4,5-triol', 'galafold', 'Amigal', '75172-81-5', 'Migalastat (hydrochloride)', 'Migalastat hydrochloride', 'migalastat HCl', 'Deoxygalactonojirimycin hydrochloride', '1-Deoxygalactonojirimycin Hydrochloride', 'Migalastat Hydrochloride [USAN]', 'CLY7M0XD20', '75172-81-5 (HCl)', 'AT-1001 (MIGALASTAT HYDROCHLORIDE)', '(2R,3S,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol hydrochloride', '(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride.', 'UNII-CLY7M0XD20', 'migalastatHCl', 'Galafold (TN)', 'DEOXYGALACTONOJIRIMYCIN,HYDROCHLORIDE', 'Deoxygalactonojirimycin, Hydrochloride', '1-Deoxygalactonojirimycin HCl', 'SCHEMBL3802618', 'CHEMBL2107355', 'DTXSID801026249', '(+)-MIGALASTAT HYDROCHLORIDE', 'HY-14929A', 'MFCD00269962', 'Migalastat hydrochloride (JAN/USAN)', 'MIGALASTAT HYDROCHLORIDE [MI]', 'MIGALASTAT HYDROCHLORIDE [JAN]', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, hydrochloride, (2R,3S,4R,5S)-', 'AT13690', 'CS-6380', 'MIGALASTAT HYDROCHLORIDE [WHO-DD]', 'MS-23080', 'MIGALASTAT HYDROCHLORIDE [ORANGE BOOK]', 'D05031', '1,5-dideoxy-1,5-imino-d-galactitol hydrochloride', 'W-203722', 'Q27275527', '(+)-(2R,3S,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol hydrochloride', '(2R,3S,4R,5S)-2-(hydroxymethyl)-3,4,5-Piperidinetriol hydrochloride', '(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, hydrochloride (1:1), (2R,3S,4R,5S)-', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, hydrochloride,[2R-(2a,3a,4a,5b)]-', 'Migalastat', 'Migalastat (hydrochloride)', '75172-81-5']	163.084458	-2.9667999999999988	positive	mcebio	pluskal_mce_1D2_B10_id
CTNPALGJUAXMMC-ZDLGFXPLSA-N	CTNPALGJUAXMMC	Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(C=C2C(=O)Nc3c2cc(F)cc3)[nH]1	Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1	627908-92-3	['627908-92-3', 'SU14813', '5-[((3Z)-5-Fluoro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid [2-hydroxy-3-(morpholin-4-yl)propyl]amide', '452104-85-7', 'SU14813(Random Configuration)', '(Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-N-(2-hydroxy-3-morpholinopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', '5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-N-(2-hydroxy-3-morpholinopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', '5-(5-Fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidene-methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-hydroxy-3-morpholin-4-yl-propyl)-amide', '5-[5-Fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidene-methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-hydroxy-3-morpholin-4-yl-propyl)-amide', 'SCHEMBL2334599', 'CTNPALGJUAXMMC-ZDLGFXPLSA-N', 'BCPP000058', 'AKOS022178977', 'BS-17799', 'CS-0008410', 'A917536', '5-[((3Z)-5-Fluoro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylicacid[2-hydroxy-3-(morpholin-4-yl)propyl]amide', '5-[(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-(4-morpholinyl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', '5-[5-Fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidene-methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid(2-hydroxy-3-morpholin-4-yl-propyl)-amide', '452105-23-6', 'SU14813 double bond Z', 'SU-14813', 'UNII-ZZ6VH5MZ17', 'SU 14813', 'SU014813', '(S,Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-N-(2-hydroxy-3-morpholinopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'ZZ6VH5MZ17', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', '1H-Pyrrole-3-carboxamide, 5-((5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-N-((2S)-2-hydroxy-3-(4-morpholinyl)propyl)-2,4-dimethyl-', '5-((5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'SU-014813', '1H-Pyrrole-3-carboxamide, 5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-(4-morpholinyl)propyl)-2,4-dimethyl-', '5-((Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'SCHEMBL902507', 'CHEMBL1721885', 'BDBM31095', 'cid_10138259', 'DTXSID701025698', 'CTA10523', 'HY-10501B', 'NSC800936', 'CS-1159', 'NSC-800936', 'NCGC00379021-01', 'A924643', 'SU14813 double bond Z|452105-23-6|SU 14813', '1H-Pyrrole-3-carboxamide,5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-(4-morpholinyl)propyl]-2,4-diMethyl-', '5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(2S)-3-morpholin-4-yl-2-oxidanyl-propyl]-1H-pyrrole-3-carboxamide', '5-[(Z)-(5-fluoro-2-keto-indolin-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-morpholino-propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-(4-morpholinyl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', '627908-92-3', 'SU14813', '627908-92-3']	442.201634	1.0320800000000006	both	mcebio	pluskal_mce_1D2_B10_id
XCBONKHCCRJMNW-UHFFFAOYSA-N	XCBONKHCCRJMNW	Cc1c(C)cc(NS(=O)(=O)c2cc3c(cc2)NC(c2ccc(C(=O)O)cc2)C2CC=CC32)cc1	Cc1c(C)cc(NS(=O)(=O)c2cc3c(cc2)NC(c2ccc(C(=O)O)cc2)C2CC=CC32)cc1	MX69	['MX69', '1005264-47-0', 'MX-69', '4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid', '4-(8-(N-(3,4-dimethylphenyl)sulfamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid', 'CHEMBL5202547', 'SCHEMBL22092443', 'BCP19296', 'EX-A2460', 's8403', 'AKOS025270161', 'CCG-269490', 'CS-6109', 'AC-35792', 'BS-14153', 'HY-100892', 'EU-0081268', 'C71033', 'A919747', '4-{8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl}benzoic acid', 'STL199512', 'MX69', 'MX69', '1005264-47-0']	474.161328	4.486160000000004	positive	mcebio	pluskal_mce_1D2_B10_id
PSPFQEBFYXJZEV-UHFFFAOYSA-N	PSPFQEBFYXJZEV	Cc1cc2c(cc1)nc(NCCN)c1ncc(C)n12	Cc1cc2c(cc1)nc(NCCN)c1ncc(C)n12	445430-58-0	"['445430-58-0', 'BMS-345541', 'BMS-345541 free base', 'BMS345541', 'N1-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine', 'IKK Inhibitor III, BMS-345541', 'IKK Inhibitor III', '1,2-Ethanediamine, N-(1,8-dimethylimidazo(1,2-a)quinoxalin-4-yl)-', '26SU0NEF5F', '445430-58-0 (free base)', ""N'-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine"", '1,2-Ethanediamine, N1-(1,8-dimethylimidazo(1,2-a)quinoxalin-4-yl)-', 'BMS-345541(free base)', 'BMS-345541 (free base)', 'Kinome_3215', 'UNII-26SU0NEF5F', 'SCHEMBL118886', 'CHEMBL249697', 'GTPL5669', 'BDBM25919', 'CHEBI:91340', 'DTXSID60196216', 'PSPFQEBFYXJZEV-UHFFFAOYSA-N', ""4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline"", 'HMS2043P05', 'HMS3653F06', 'BCP06508', 'EX-A2033', 'VSA43058', 's8044', 'AKOS027301564', 'CCG-267014', 'CS-1238', 'NCGC00165761-01', 'NCGC00165761-02', 'NCGC00165761-10', 'AC-33134', 'AS-76298', 'HY-10519', 'SW219432-1', 'D94989', 'CU-00000000044-1', 'Q4836000', 'BRD-K13566078-001-01-5', ""4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a) quinoxaline"", 'N-(2-aminoethyl)-1,8-dimethylimidazo[1,2-a]quinoxalin-4-amine', 'N-(2-aminoethyl)-3,12-dimethyl-2,5,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,5,7,9,11-hexaen-7-amine', 'DA-42424', '547757-23-3', 'BMS-345541 (hydrochloride)', 'BMS 345541', 'BMS-345541 HCl', 'BMS-345541 hydrochloride', 'BXU277OCN5', 'CHEMBL471496', 'N1-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine hydrochloride', '1,2-Ethanediamine, N-(1,8-dimethylimidazo(1,2-a)quinoxalin-4-yl)-, monohydrochloride', '547757-23-3 (HCl)', '445430-59-1', 'UNII-BXU277OCN5', 'N-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)-1,2-ethanediamine hydrochloride', 'N1-{1,8-DIMETHYLIMIDAZO[1,2-A]QUINOXALIN-4-YL}ETHANE-1,2-DIAMINE HYDROCHLORIDE', '1,2-ETHANEDIAMINE, N1-(1,8-DIMETHYLIMIDAZO(1,2-A)QUINOXALIN-4-YL)-, HYDROCHLORIDE (1:1)', '1,2-ETHANEDIAMINE, N1-(1,8-DIMETHYLIMIDAZO[1,2-A]QUINOXALIN-4-YL)-, HYDROCHLORIDE (1:1)', 'bms345541 hcl', 'MLS006010273', 'SCHEMBL14141907', 'DTXSID70203243', 'BCP06515', 'BMS 345541 trifluoroacetate salt', 'XWA75723', 'AKOS025142023', 'SB19542', 'BS-17122', 'DA-35017', 'HY-10518', 'SMR004701344', 'FT-0707919', 'EC-000.2121', 'BMS-345541, >=98% (HPLC), powder', 'D83119', 'Q27891760', ""N'-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine;hydrochloride"", 'N1-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)-1,2-ethanediamine hydrochloride', '445430-58-0', 'BMS-345541 (hydrochloride)', '547757-23-3']"	255.148396	0.7372799999999998	positive	mcebio	pluskal_mce_1D2_B10_id
VAVXGGRQQJZYBL-UHFFFAOYSA-N	VAVXGGRQQJZYBL	O=C(NCCCNc1nc(Nc2cc(NC(=O)N3CCCC3)ccc2)ncc1I)c1cccs1	O=C(NCCCNc1nc(Nc2cc(NC(=O)N3CCCC3)ccc2)ncc1I)c1cccs1	702675-74-9	['702675-74-9', 'BX795', 'BX-795', 'BX 795', 'N-[3-[[5-IODO-4-[[3-[(2-THIENYLCARBONYL)AMINO]PROPYL]AMINO]-2-PYRIMIDINYL]AMINO]PHENYL]-1-PYRROLIDINECARBOXAMIDE', 'N-(3-((5-iodo-4-((3-(thiophene-2-carboxamido)propyl)amino)pyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide', 'N-[3-[[5-iodo-4-[3-(thiophene-2-carbonylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide', 'N-{3-[(5-iodo-4-{[3-(thiophen-2-ylformamido)propyl]amino}pyrimidin-2-yl)amino]phenyl}pyrrolidine-1-carboxamide', 'BX-795 hydrochloride', 'N-(3-{[5-Iodo-4-({3-[(Thiophen-2-Ylcarbonyl)amino]propyl}amino)pyrimidin-2-Yl]amino}phenyl)pyrrolidine-1-Carboxamide', 'N-(3-(4-(3-(Thiophene-2-carbonylamino)propylamino)-5-iodopyrimidin-2-ylamino)phenyl)pyrrolidine-1-carboxamide', 'C23H26IN7O2S', 'BX7', 'CID 10077147', 'MLS006011190', 'CHEMBL577784', 'GTPL8006', 'SCHEMBL3865995', 'BDBM17051', 'CHEBI:91439', 'DTXSID50435186', 'EX-A262', 'BCPP000310', 'HMS3244G15', 'HMS3244G16', 'HMS3244H15', 'HMS3651A07', 'HMS3672K09', 'BCP01899', 'BX795/BX-795', 'MFCD12546134', 's1274', 'AKOS016369934', 'BCP9000467', 'CCG-264884', 'CS-0259', 'SB13079', 'NCGC00250386-01', 'NCGC00250386-02', 'NCGC00250386-12', 'AC-32825', 'AS-16196', 'HY-10514', 'N-(3-(5-iodo-4-(3-(thiophene-2-carboxamido)propylamino)pyrimidin-2-ylamino)phenyl)pyrrolidine-1-carboxamide', 'SMR004702959', 'BCP0726000131', 'BX-795, 3', 'FT-0700352', 'SW208681-3', 'A866640', 'J-522980', 'BRD-K47983010-001-01-3', 'Q27075609', 'Pyrrolidine-1-carboxylic acid [3-(5-iodo-4-{3-[(thiophene-2-carbonyl)-amino]-propylamino}-pyrimidin-2-ylamino)-phenyl]-amide', 'N-[3-[[5-iodo-4-[3-(thiophene-2-carbonylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-', '702675-74-9', 'BX795', '702675-74-9']	591.091342	3.1688500000000026	both	mcebio	pluskal_mce_1D2_B11_id
YALNUENQHAQXEA-UHFFFAOYSA-N	YALNUENQHAQXEA	CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2	CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2	Givinostat	['Givinostat', '497833-27-9', 'ITF2357', 'Givinostat [INN]', 'Givinostat free base', 'ITF-2357', 'UNII-5P60F84FBH', '5P60F84FBH', '[6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate', 'CHEMBL1213492', '497833-27-9 (free base)', '(6-((diethylamino)methyl)naphthalen-2-yl)methyl (4-(hydroxycarbamoyl)phenyl)carbamate', '(6-((Diethylamino)methyl)naphthalen-2-yl)methyl(4-(hydroxycarbamoyl)phenyl)carbamate', 'Gavinostat', '{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate', '4-[(Hydroxyamino)carbonyl]phenyl]carbamic acid [6-[(diethylamino)methyl]-2-naphthalenyl]methyl ester', 'Carbamic acid, (4-((hydroxyamino)carbonyl)phenyl)-, (6-((diethylamino)methyl)-2-naphthalenyl)methyl ester', 'GIVINOSTAT [USAN]', 'GTPL7490', 'SCHEMBL1555814', 'CHEBI:94187', 'DTXSID70198049', 'BCP29856', 'BDBM50105329', 'AKOS030526824', 'CS-4727', 'DB12645', 'EX-5958', '[6-(diethylaminomethyl)-2-naphthyl]methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate', '[4-[(Hydroxyamino)carbonyl]phenyl]carbamic acid [6-[(diethylamino)methyl]-2-naphthalenyl]methyl ester', 'AC-31380', 'BCB04_000011', 'HY-14842', 'NS00069327', 'EN300-260030', 'A923985', 'Q426257', 'Gavinostat; ITF-2357; ITF2357; ITF 2357', 'BRD-K13810148-001-01-3', '{6-[(diethylamino)methyl]naphthalen-2-yl}methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate', 'Carbamic acid, N-[4-[(hydroxyamino)carbonyl]phenyl]-, [6-[(diethylamino)methyl]-2-naphthalenyl]methyl ester', 'QCM', 'Gavinostat;ITF-2357', 'EC-000.2471', '732302-99-7', 'Givinostat (hydrochloride monohydrate)', 'Givinostat hydrochloride monohydrate', 'Givinostat (ITF2357)', 'ITF2357 (Givinostat)', 'Givinostat Hydrochloride Hydrate', '6R2GQ94CB5', '(6-((diethylamino)methyl)naphthalen-2-yl)methyl (4-(hydroxycarbamoyl)phenyl)carbamate hydrochloride hydrate', '[6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate;hydrate;hydrochloride', 'Givinostat HCl hydrate', '{6-[(diethylamino)methyl]naphthalen-2-yl}methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate hydrate hydrochloride', 'Carbamic acid, (4-((hydroxyamino)carbonyl)phenyl)-, (6-((diethylamino)methyl)-2-naphthalenyl)methyl ester, monohydrochloride, monohydrate', 'Carbamic acid, [4-[(hydroxyamino)carbonyl]phenyl]-, [6-[(diethylamino)methyl]-2-naphthalenyl]methyl ester, monohydrochloride, monohydrate', 'Carbamic acid, N-(4-((hydroxyamino)carbonyl)phenyl)-, (6-((diethylamino)methyl)-2-naphthalenyl)methyl ester, hydrochloride, hydrate (1:1:1)', 'Carbamic acid, N-[4-[(hydroxyamino)carbonyl]phenyl]-, [6-[(diethylamino)methyl]-2-naphthalenyl]methyl ester, hydrochloride, hydrate (1:1:1)', 'UNII-6R2GQ94CB5', 'MLS006011093', 'ITF2357,Givinostat, Gavinostat', 'Gavinostat hydrochloride monohydrate', 'BCP02886', 'EX-A2286', 'ITF-2357 hydrochloride monohydrate', 'HY-14842B', 'CCG-269504', 'CS-7576', 'NCGC00346743-01', 'AC-33032', 'BS-17407', 'SMR004702881', 'DB-087856', 'S2170', 'SW219469-1', 'Givinostat hydrochloride hydrate, >=95% (HPLC)', 'EN300-23296770', 'Givinostat hydrochloride monohydrate;  ITF-2357 hydrochloride monohydrate', 'Givinostat', 'Givinostat (hydrochloride monohydrate)', '732302-99-7']	421.200156	3.576140000000001	both	mcebio	pluskal_mce_1D2_B11_id
LWJGMYMNSNVCEM-UHFFFAOYSA-N	LWJGMYMNSNVCEM	COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2	COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2	PF-04418948	['PF-04418948', '1078166-57-0', 'PF 04418948', 'PF04418948', 'I7Z38E70VF', '1-(4-fluorobenzoyl)-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid', '1-(4-Fluorobenzoyl)-3-(((6-methoxynaphthalen-2-yl)oxy)methyl)azetidine-3-carboxylic acid', '1-(4-Fluorobenzoyl)-3-[[(6-methoxy-2-naphthalenyl)oxy]methyl]-3-azetidinecarboxylic acid', '1-(4-fluorobenzoyl)-3-(((6-methoxy-2-naphthyl)oxy)methyl)azetidine-3-carboxylic acid', 'UNII-I7Z38E70VF', '1-(4-Fluorobenzoyl)-3-{[(6-methoxy-2-naphthyl)oxy]methyl}azetidine-3-carboxylic acid', 'LWJGMYMNSNVCEM-UHFFFAOYSA-N', 'GTPL5817', 'SCHEMBL3632622', 'CHEMBL3286797', 'DTXSID80148292', 'HMS3740A11', 'BCP24203', 'EX-A1253', 's7211', 'AKOS024458362', 'CCG-268755', 'CS-5011', 'DB12024', 'NCGC00371019-01', 'NCGC00371019-02', 'AC-36273', 'AS-56285', 'HY-18966', 'NS00073088', 'A857495', 'Q27088314', '1-(4-fluorobenzoyl)-3-((6-methoxynaphthalen-2-yloxy)methyl)azetidine-3-carboxylic acid', '3-Azetidinecarboxylic acid, 1-(4-fluorobenzoyl)-3-[[(6-methoxy-2-naphthalenyl)oxy]methyl]-', 'PF-04418948; PF 04418948; PF4418948; PF-4418948; PF 4418948', '1-(4-Fluorobenzoyl)-3-[[(6-methoxy-2-naphthalenyl)oxy]methyl]-3-azetidinecarboxylic acid;PF-04418948', 'DS-020217', 'PF-04418948', 'PF-04418948', '1078166-57-0']	409.132551	2.18535	both	mcebio	pluskal_mce_1D2_B11_id
HNJJARDABGKWSO-UHFFFAOYSA-N	HNJJARDABGKWSO	Cc1nn(C2CCCCC2)c(NC(=O)Cc2cc(Cl)c(F)cc2)c1	Cc1nn(C2CCCCC2)c(NC(=O)Cc2cc(Cl)c(F)cc2)c1	2126040-21-7	['2126040-21-7', 'VU0810464', '2-(3-chloro-4-fluorophenyl)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)acetamide', 'CHEMBL5189637', '2-(3-chloro-4-fluorophenyl)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)acetamide', 'GTPL10260', 'BDBM50593371', 'AKOS040759289', 'compound 8a [PMID: 28697302]', 'MS-25404', 'HY-127106', 'CS-0093112', 'E74987', '2126040-21-7', 'VU0810464', '2126040-21-7']	349.135718	4.180390000000003	both	mcebio	pluskal_mce_1D2_B11_id
UEZZGQDPOFILFH-QINSGFPZSA-N	UEZZGQDPOFILFH	N#CC(=C(O)c1c(Cl)cc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1	N#C/C(=C(/O)c1c(Cl)cc(Cl)cc1)c1nc2ccccc2c(=O)[nH]1	Ciliobrevin A	['Ciliobrevin A', '302803-72-1', 'HPI-4', 'Hedgehog Pathway Inhibitor 4', '(2E)-3-(2,4-dichlorophenyl)-3-oxo-2-(4-oxo-1H-quinazolin-2-ylidene)propanenitrile', '(E)-3-(2,4-dichlorophenyl)-3-oxo-2-(4-oxo-3,4-dihydroquinazolin-2(1H)-ylidene)propanenitrile', 'HPI-4 (Ciliobrevin A)', 'CHEMBL3133042', 'SCHEMBL11315337', 'CMA80372', 'EX-A1976', 'HPI-4,Hedgehog Pathway Inhibitor 4', 's8249', 'AKOS030243148', 'AKOS037515505', 'CCG-268130', 'CS-6016', 'HPI-4, >=98% (HPLC)', 'AC-33067', 'BS-16448', 'HY-100790', 'A924807', 'SR-01000429796', 'J-017853', 'SR-01000429796-1', '(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile', '3-(2,4-Dichlorophenyl)-3-oxo-2-(4-oxo-3,4-dihydroquinazolin-2(1H)-ylidene)propanenitrile', '(2E)-3-(2,4-dichlorophenyl)-2-(4-hydroxyquinazolin-2(1H)-ylidene)-3-oxopropanenitrile', 'A16349', 'Ciliobrevin A', 'Ciliobrevin A', '302803-72-1']	357.007182	4.541830000000002	negative	mcebio	pluskal_mce_1D2_B11_id
HHVUFQYJOSFTEH-UHFFFAOYSA-N	HHVUFQYJOSFTEH	O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCCC1	O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCCC1	565460-15-3	"['565460-15-3', 'URB602', 'cyclohexyl biphenyl-3-ylcarbamate', ""Cyclohexyl [1,1'-biphenyl]-3-ylcarbamate"", 'URB-602', 'URB 602', 'CHEMBL77767', 'biphenyl-3-ylcarbamic acid cyclohexyl ester', 'B8371SFA9K', ""Carbamic acid, N-(1,1'-biphenyl)-3-yl-, cyclohexyl ester"", 'Cyclohexyl N-(3-phenylphenyl)carbamate', 'Monoacylglycerol Lipase Inhibitor, URB602', 'Biphenyl-3-yl Carbamic Acid, Cyclohexyl Ester', 'UNII-B8371SFA9K', 'SCHEMBL4274165', 'Cyclohexylbiphenyl-3-ylcarbamate', ""N-[1,1'-Biphenyl]-3-yl-carbamic Acid Cyclohexyl Ester"", 'DTXSID90450611', 'HHVUFQYJOSFTEH-UHFFFAOYSA-N', 'URB-602;URB 602', 'AMY36740', 'BCP19101', 'EX-A1228', 'BDBM50128581', 'MFCD08457914', 's6550', 'AKOS016007303', 'CS-6057', 'AC-35409', 'AS-64744', 'URB602, >=98% (HPLC)', 'HY-100792', 'Biphenyl-3-yl-carbamic acid cyclohexyl ester', 'FT-0675735', 'NS00017929', 'W17072', 'A918430', 'Q7865593', ""CYCLOHEXYL N-{[1,1'-BIPHENYL]-3-YL}CARBAMATE"", ""N-[1,1'-biphenyl]-3-yl-carbamic acid, cyclohexyl ester"", 'Cyclohexyl [1,1-biphenyl]-3-ylcarbamate', 'A16359', '565460-15-3', 'URB602', '565460-15-3']"	295.157229	4.474170000000004	missing	mcebio	pluskal_mce_1D2_B11_id
ITTRLTNMFYIYPA-UHFFFAOYSA-N	ITTRLTNMFYIYPA	C=CC(=O)Nc1cc(Oc2nc(Nc3c(OC)cc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1	C=CC(=O)Nc1cc(Oc2nc(Nc3c(OC)cc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1	WZ4002	['WZ4002', '1213269-23-8', 'WZ-4002', 'N-(3-(5-chloro-2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yloxy)phenyl)acrylamide', 'WZ 4002', 'CHEBI:61400', 'N-(3-((5-chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide', 'N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide', 'CHEMBL1229592', '6BQ432Z61M', 'N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide', 'N-[3-[[5-Chloro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide', 'SMR001913510', 'C25H27ClN6O3', 'UNII-6BQ432Z61M', 'N-(3-((5-CHLORO-2-((2-METHOXY-4-(4-METHYL-1-PIPERAZINYL)PHENYL)AMINO)-4-PYRIMIDINYL)OXY)PHENYL)-2-PROPENAMIDE', 'SCHEMBL93699', 'MLS003230945', 'MLS006011213', 'AMY370', 'GTPL9176', 'DTXSID30153230', 'EX-A416', 'HMS3265O15', 'HMS3265O16', 'HMS3265P15', 'HMS3265P16', 'HMS3654C16', 'BCP02515', 'BDBM50383274', 'NSC755927', 's1173', 'AKOS025401946', 'CCG-264847', 'CS-0167', 'NSC-755927', 'SB19360', 'NCGC00263144-01', 'NCGC00263144-02', 'NCGC00263144-11', 'AC-27472', 'AS-19387', 'HY-12026', 'N-(3-((5-chloro-2-((2-methoxy-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)oxy)phenyl)acrylamide', 'WZ4002, >=98% (HPLC)', 'FT-0730384', 'SW219315-1', 'A25634', 'J-004480', 'J-523322', 'Q27089236', '2-PROPENAMIDE, N-(3-((5-CHLORO-2-((2-METHOXY-4-(4-METHYL-1-PIPERAZINYL)PHENYL)AMINO)-4-PYRIMIDINYL)OXY)PHENYL)-', 'N-(3-(5-chloro-2-(2-methoxy-4-(4-methylpiperazine-1-yl)phenylamino)pyrimidin-4yloxy)phenyl)acrylam', 'N-[3-[[5-Chloro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide HBr', 'DA-47168', 'EC-000.2280', 'WZ4002', 'WZ4002', '1213269-23-8']	494.183316	1.64113	positive	mcebio	pluskal_mce_1D2_B11_id
ATGQONNRRWKPGJ-UHFFFAOYSA-N	ATGQONNRRWKPGJ	c1cc2c(cc1-c1noc(CC3CCN(C4CCC4)CC3)n1)OCO2	c1cc2c(cc1-c1noc(CC3CCN(C4CCC4)CC3)n1)OCO2	3-(benzo[d][1,3]dioxol-5-yl)-5-((1-cyclobutylpiperidin-4-yl)methyl)-1,2,4-oxadiazole	['3-(benzo[d][1,3]dioxol-5-yl)-5-((1-cyclobutylpiperidin-4-yl)methyl)-1,2,4-oxadiazole', '1448422-61-4', 'SCHEMBL15130225', 'ATGQONNRRWKPGJ-UHFFFAOYSA-N', 'PMID29334795-Compound-25', 'C13941', '3-(1,3-benzodioxol-5-yl)-5-[(1-cyclobutylpiperidin-4-yl)methyl]-1,2,4-oxadiazole', 'H3R-IN-1 Hydrochloride', 'H3R antagonist 1 (hydrochloride)', 'HY-112219A', 'MS-26158', 'CS-0044743', '2319790-07-1', '3-(benzo[d][1,3]dioxol-5-yl)-5-((1-cyclobutylpiperidin-4-yl)methyl)-1,2,4-oxadiazole', 'H3R-IN-1 Hydrochloride', None]	341.173942	1.91275	positive	mcebio	pluskal_mce_1D2_B11_id
BIHURSOREGLQBB-UHFFFAOYSA-N	BIHURSOREGLQBB	COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ncc(Cl)cc3)cc2)cc1	COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ncc(Cl)cc3)cc2)cc1	YU238259	['YU238259', '1943733-16-1', 'N-(2-(5-chloropyridin-2-yl)ethyl)-4-(((4-methoxyphenyl)sulfonamido)methyl)benzamide', 'YU-238259', 'N-[2-(5-chloropyridin-2-yl)ethyl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzamide', 'SCHEMBL17912765', 'BCP20794', 'EX-A1829', 's8379', 'AKOS037515571', 'CCG-269331', 'N-(2-(5-chloropyridin-2-yl)ethyl)-4-((4-methoxyphenylsulfonamido)methyl)benzamide', 'AC-35495', 'BS-16400', 'HY-19977', 'CS-0017546', 'C73695', 'YU238259', 'YU238259', '1943733-16-1']	459.101955	2.4600500000000007	both	mcebio	pluskal_mce_1D2_B11_id
VPJXPDLMACOGIZ-UHFFFAOYSA-N	VPJXPDLMACOGIZ	Cn1ncc2c1ccc(-c1cnc(N)c(Cl)c1N1CCC3(CCNC3=O)CC1)c2	Cn1ncc2c1ccc(-c1cnc(N)c(Cl)c1N1CCC3(CCNC3=O)CC1)c2	1607837-31-9	['1607837-31-9', 'CCT-251921', 'CCT251921', '8-(2-amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one', '8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one', 'CHEMBL3798382', '8-[2-Azanyl-3-Chloranyl-5-(1-Methylindazol-5-Yl)pyridin-4-Yl]-2,8-Diazaspiro[4.5]decan-1-One', '2,8-Diazaspiro[4.5]decan-1-one, 8-[2-amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-4-pyridinyl]-', '8-[2-amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one', 'SCHEMBL15660221', 'VPJXPDLMACOGIZ-UHFFFAOYSA-N', 'AMY16687', 'BCP19641', 'EX-A2813', 'BDBM50163795', 'NSC793727', 'AKOS030621341', 'CS-5521', 'NSC-793727', 'SB19202', 'NCGC00489873-01', 'AC-31718', 'HY-19984', 'MS-27093', 'A927882', 'Q27456122', '5Y8', '8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one', 'DB-114125', 'J3.605.613D', '8-[2-Amino-3-chloro-5-(1-methyl-1H-indazole-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-1-one', '1607837-31-9', 'CCT-251921', '1607837-31-9']	410.162187	1.4077399999999998	positive	mcebio	pluskal_mce_1D2_B11_id
LDGIHZJOIQSHPB-UHFFFAOYSA-N	LDGIHZJOIQSHPB	O=C(O)c1cc2c(cc1)cc(-c1cc(C34CC5CC(CC(C5)C3)C4)c(O)cc1)cc2	O=C(O)c1cc2c(cc1)cc(-c1cc(C34CC5CC(CC(C5)C3)C4)c(O)cc1)cc2	125316-60-1	"['125316-60-1', 'CD437', 'AHPN', 'Cd 437', 'O-Desmethyl Adapalene', 'CD-437', '6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylic Acid', 'Apoptosis Activator VI', '6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid', '6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalene carboxylic acid', 'CHEMBL1180', 'CHEBI:88334', 'MFCD03106506', '6-(3-(adamantan-1-yl)-4-hydroxyphenyl)-2-naphthoic acid', '6-(4-Hydroxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylic Acid', '6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid', '2-Naphthalenecarboxylic acid, 6-(4-hydroxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-', 'Ro 47-2077', '6-(4-Hydroxy-3-tricyclo(3.3.1.1(3,7))dec-1-ylphenyl)-2-naphthalenecarboxylic acid', 'MLS006010698', 'SCHEMBL174205', 'GTPL3431', '6-[3-(1-adamantyl)-4-hydroxyphenyl]-2-naphthoic acid', 'DTXSID80154737', 'BCPP000296', 'HMS3268E03', 'HMS3412J15', 'HMS3676J15', 'HMS3867G03', 'BCP23360', 'EX-A1814', 'BDBM50048291', 'AKOS024456659', 'BCP9000499', '2-Naphthalenecarboxylic acid, 6-(4-hydroxy-3-tricyclo(3.3.1.1(3,7))dec-1-ylphenyl)-', 'CD437, >=98% (HPLC), solid', 'NCGC00092284-01', 'NCGC00092284-02', 'NCGC00092284-03', 'AC-35510', 'AS-73811', 'PD119178', 'SMR004701675', 'SY274312', 'BCP0726000216', 'HY-100532', 'CS-0019677', 'FT-0666071', 'D83837', 'J-005212', 'BRD-K28907958-001-01-9', 'Q27074360', 'Z2216887943', ""6-[3''-(1-adamantyl)-4''-hydroxyphenyl]-2-naphthoic acid"", '6-(3-adamantan-1-yl-4-hydroxyphenyl)naphthalene-2-carboxylic acid', '6-[3-(1-adamantyl)-4-hydroxy-phenyl]naphthalene-2-carboxylic acid', '6-(3-((3r,5r,7r)-Adamantan-1-yl)-4-hydroxyphenyl)-2-naphthoic acid', '6-(3-Adamantan-1-yl-4-hydroxy-phenyl)-naphthalene-2-carboxylic acid', ""6-[3''-(1-adamantyl)-4''-hydroxyphenyl]-2-naphthalenecarboxylic acid"", '6-[3-(ADAMANTAN-1-YL)-4-HYDROXYPHENYL]NAPHTHALENE-2-CARBOXYLIC ACID', '6-[4-hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]-2-naphthalenecarboxylic acid', '6-[4-hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]naphthalene-2-carboxylic acid', 'E9T', '125316-60-1', 'CD437', '125316-60-1']"	398.188195	4.998130000000005	negative	mcebio	pluskal_mce_1D2_B12_id
GHVMTHKJUAOZJP-CGTJXYLNSA-N	GHVMTHKJUAOZJP	CNC(=O)C(NC(=O)C(CCCc1ccccc1)C(C)N(O)C=O)C(C)(C)C	CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C	260264-93-5	['260264-93-5', 'GI254023X', 'GI 254023X', 'GI-254023X', 'GI4023', '(2r)-n-[(1s)-2,2-dimethyl-1-[(methylamino)carbonyl]-propyl]-2-[(1s)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide', '(R)-N-((S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-2-((S)-1-(N-hydroxyformamido)ethyl)-5-phenylpentanamide', 'N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHENYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE', '(2R)-N-[(1S)-2,2-Dimethyl-1-[(methylamino)carbonyl]propyl]-2-[(1S)-1-(N-hydroxyformamido)ethyl]-5-phenylpentanamide', '(2R,3S)-3-(Formylhydroxyamino)-2-(3-phenyl-1-propyl)butanoic acid [(1S)-2,2-dimethyl-1-(methylcarbamoyl)-1-propyl]amide', 'Benzenepentanamide, N-[(1S)-2,2-dimethyl-1-[(methylamino)carbonyl]propyl]-alpha-[(1S)-1-(formylhydroxyamino)ethyl]-, (alphaR)-', 'GI4023;SRI028594', 'GHVMTHKJUAOZJP-CGTJXYLNSA-N', 'BIDD:PXR0042', 'GTPL9687', 'CHEMBL1229516', 'SCHEMBL11989235', 'DTXSID20433275', 'CHEBI:143102', '(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide', 'EX-A4990', 'MFCD19381832', 's8660', 'AKOS024457920', 'CCG-268545', 'CS-7675', 'GI-4023', 'NCGC00370683-05', 'AC-27562', 'AS-16438', 'HY-19956', 'GI254023X, >=98% (HPLC)', 'A818145', 'J-016226', 'Q27449782', '(R)-N-((S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-2-((S)-1-(nhydroxyformamido)', '(2R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenyl-pentanamide', '(2R,3S)-3-(formyl-hydroxyamino)-2-(3-phenyl-1-propyl)butanoic acid [(1S)-2,2-dimethyl-1-methylcarbamoyl-1-propyl]amide', 'N(2)-[(2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide', 'N~2~-[(2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide', 'GI4023; SRI028594', '260264-93-5', 'GI254023X', '260264-93-5']	391.247107	2.0837899999999987	both	mcebio	pluskal_mce_1D2_B12_id
QZUGMNXETPARLI-UHFFFAOYSA-N	QZUGMNXETPARLI	Cc1ccc(S(=O)(=O)Nc2c(C(=O)Nc3nc(-c4ccccc4)cs3)ccc(C(F)(F)F)c2)cc1	Cc1ccc(S(=O)(=O)Nc2c(C(=O)Nc3nc(-c4ccccc4)cs3)ccc(C(F)(F)F)c2)cc1	ML364	['ML364', '1991986-30-1', '2-[(4-methylphenyl)sulfonylamino]-n-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide', '2-((4-methylphenyl)sulfonamido)-N-(4-phenylthiazol-2-yl)-4-(trifluoromethyl)benzamide', '2-(4-Methylphenylsulfonamido)-N-(4-phenylthiazol-2-yl)-4-(trifluoromethyl)benzamide', 'NCGC00262995-02', 'CHEMBL3392741', 'SCHEMBL20782884', 'QZUGMNXETPARLI-UHFFFAOYSA-N', 'BCP20769', 'EX-A4472', 'ML-364', 's6748', 'AKOS032944928', 'CS-6197', 'NCGC00262995-01', 'AS-55828', 'HY-100900', 'N16953', 'A902635', 'ML364', 'ML364', '1991986-30-1']	517.074168	4.777040000000004	both	mcebio	pluskal_mce_1D2_B12_id
XPRZIORDEVHURQ-UHFFFAOYSA-N	XPRZIORDEVHURQ	Cc1c(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)snn1	Cc1c(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)snn1	223499-30-7	"['223499-30-7', 'YM-58483', 'btp2', 'CRAC Channel Inhibitor, BTP2', 'YM 58483', 'N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide', 'N-(4-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide', 'N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide', 'CHEMBL262766', 'YM58483', 'BTP-2', 'YM-58483 (BTP2)', 'Maybridge3_006679', 'SCHEMBL676045', 'GTPL2438', 'DTXSID50274370', 'XPRZIORDEVHURQ-UHFFFAOYSA-N', 'HMS1449P13', 'HMS3648I22', 'HMS3886H10', 'BCP19298', 'EX-A2467', 'BDBM50204544', 'CCG-55182', 'MFCD00220976', 's8380', 'AKOS024457886', 'CS-6047', 'IDI1_018066', 'NCGC00344111-03', 'AC-35791', 'AS-16763', 'HY-100831', 'C74150', 'YM-58483, >=98% (HPLC)', 'A910597', 'SR-01000644222', 'J-014660', 'SR-01000644222-1', 'SR-01000644222-3', 'Q27075544', 'CRAC Channel Inhibitor, BTP2 - CAS 223499-30-7', ""4-methyl-4'-[3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl]-1,2,3-thiadiazole-5-carboxanilide"", '4-Methyl-[1,2,3]thiadiazole-5-carboxylic acid [4-(3,5-bis-trifluoromethyl-pyrazol-1-yl)-phenyl]-amide', 'A16346', '1,2,3-thiadiazole-5-carboxamide,n-[4-[3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl]phenyl]-4-methyl-', '223499-30-7', 'YM-58483', '223499-30-7']"	421.0432	3.532660000000001	negative	mcebio	pluskal_mce_1D2_B12_id
VSDFDVBYONIJLD-UHFFFAOYSA-N	VSDFDVBYONIJLD	Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)c(Cl)cc2)c(OCc2ccc(Cl)cc2)cc1	Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)c(Cl)cc2)c(OCc2ccc(Cl)cc2)cc1	MYCi975	"['MYCi975', '2289691-01-4', ""4'-chloro-6-((4-chlorobenzyl)oxy)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3'-(trifluoromethyl)-[1,1'-biphenyl]-2-ol"", 'NUCC-0200975', '3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol', 'SCHEMBL21786611', 'VSDFDVBYONIJLD-UHFFFAOYSA-N', 'GLXC-25826', 'BCP34062', 'EX-A3439', 's8906', 'AKOS040733795', 'AC-32006', 'TS-07839', 'HY-129601', 'CS-0106861', 'NUCC-0200975NUCC-0200975', 'E73466', 'MYCi-975;MYCi 975;NUCC-0200975;NUCC 0200975;NUCC0200975', ""4'-Chloro-6-(4-chlorobenzyloxy)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3'-(trifluoromethyl)biphenyl-2-ol"", 'MYCi975', 'MYCi975', '2289691-01-4']"	560.049302	6.5341100000000045	negative	mcebio	pluskal_mce_1D2_B12_id
CLFOYJSEPPNFQZ-UHFFFAOYSA-N	CLFOYJSEPPNFQZ	COc1c(OC)cc(-c2nc3cc(-c4cccs4)nn3c(C(F)(F)F)c2)cc1	COc1c(OC)cc(-c2nc3cc(-c4cccs4)nn3c(C(F)(F)F)c2)cc1	FUBP1-IN-1	['FUBP1-IN-1', '883003-62-1', '5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine', 'CHEMBL4756599', '5-(3,4-dimethoxyphenyl)-2-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine', 'SCHEMBL21436636', 'CLFOYJSEPPNFQZ-UHFFFAOYSA-N', 'BDBM50558621', 'AKOS040733203', 'MS-26934', 'HY-100758', 'CS-0020246', 'G12996', 'FUBP1 CIN-1', 'J3.568.964H', '2-(2-Thienyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine', 'FUBP1–IN-1', 'FUBP1-IN-1', 'FUBP1–IN-1', '883003-62-1']	405.075882	3.2070200000000018	positive	mcebio	pluskal_mce_1D2_B12_id
CERHKHQEGFSIHF-OJJQZRKESA-N	CERHKHQEGFSIHF	CCc1c(N2CCCN(C(CC(N)=O)C3CCN(C(=O)C4CC5CCC4O5)CC3)CC2)c2nccn2cc1	CCc1c(N2CCCN([C@@H](CC(N)=O)C3CCN(C(=O)[C@H]4C[C@@H]5CC[C@H]4O5)CC3)CC2)c2nccn2cc1	CXCR7 modulator 2	['CXCR7 modulator 2', '2227426-37-9', 'CHEMBL4084050', 'BDBM50264280', 'AKOS040732889', 'MS-29691', 'HY-112154', 'CS-0043498', '(3S)-3-[4-(7-ethylimidazo[1,2-a]pyridin-8-yl)-1,4-diazepan-1-yl]-3-[1-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]propanamide', 'CXCR7 modulator 2', 'CXCR7 modulator 2', '2227426-37-9']	522.331839	1.809370000000003	positive	mcebio	pluskal_mce_1D2_B12_id
UXZDMXYRRQJIBJ-IBGZPJMESA-N	UXZDMXYRRQJIBJ	O=C(OC1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1	O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1	Tarafenacin	['Tarafenacin', '385367-47-5', 'Tarafenacin [INN]', 'LDV98UN52Y', 'Tarafenacin(SVT-40776)', 'CHEMBL1779046', 'SVT-40776', 'UNII-LDV98UN52Y', '(3R)-1-azabicyclo[2.2.2]octan-3-yl (3-fluorophenyl)[(3,4,5-trifluorophenyl)methyl]carbamate', '(3R)-1-AZABICYCLO(2.2.2)OCTAN-3-YL (3-FLUOROPHENYL)((3,4,5-TRIFLUOROPHENYL)METHYL)CARBAMATE', 'TARAFENACIN [WHO-DD]', 'SCHEMBL2278264', 'EX-A209', 'UXZDMXYRRQJIBJ-IBGZPJMESA-N', 'DTXSID301319099', 'BDBM50344283', 'AKOS030526801', '(3R)-1-Az2,4(1Habicyclo(2.2.2)octan-3-yl (3-fluorophenyl)((3,4,5-trifluorophenyl)methyl)carbamate', 'AC-30285', 'HY-14825', 'J-690291', 'Q27282936', '(R)-quinuclidin-3-yl 3-fluorophenyl(3,4,5-trifluorobenzyl)carbamate', '(3R)-(3-fluorophenyl)-(3,4,5-trifluorobenzyl)carbamic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester', '(3R)-1-azabicyclo[2.2.2]octan-3-yl N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate', 'MFCD19443715', '1159101-48-0', 'Tarafenacin (D-tartrate)', 'Tarafenacin D-tartrate', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate;(2S,3S)-2,3-dihydroxybutanedioic acid', 'DTXSID10655222', 'HY-14825A', 'AKOS030526279', 'MS-30159', 'BCP0726000117', 'A909011', '(2S,3S)-2,3-Dihydroxybutanedioic acid--(3R)-1-azabicyclo[2.2.2]octan-3-yl (3-fluorophenyl)[(3,4,5-trifluorophenyl)methyl]carbamate (1/1)', 'N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]-Carbamic acid (3R)-1-azabicyclo[2.2.2]oct-3-yl ester (2S,3S)-2,3-dihydroxybutanedioate (1:1)', 'SVT-40776 D-tartrate', 'Tarafenacin', 'Tarafenacin (D-tartrate)', '1159101-48-0']	408.146091	4.045080000000003	positive	mcebio	pluskal_mce_1D2_B12_id
PEGQOIGYZLJMIB-UHFFFAOYSA-N	PEGQOIGYZLJMIB	CCCCCc1cc(CC(=O)O)ccc1	CCCCCc1cc(CC(=O)O)ccc1	setogepram	['setogepram', '1002101-19-0', 'Fezagepras', '2-(3-Pentylphenyl)acetic acid', 'PBI-4050', 'Benzeneacetic acid, 3-pentyl-', '(3-pentylphenyl)acetic acid', '3-Pentylbenzeneacetic acid', '879OVM0Y1S', '1002101-19-0 (free acid)', 'FEZAGEPRAS [INN]', 'UNII-879OVM0Y1S', '2-(3-Pentylphenyl)aceticacid', 'SCHEMBL289216', 'CHEMBL4297635', 'GTPL10043', 'PBI4050', 'CQB10119', 'BDBM50548388', 'AKOS028113459', 'DB15447', 'HY-100775A', 'AS-59875', 'CS-0062694', 'C90270', 'EN300-1168886', 'Q27895887', 'Z1508932704', '1254472-97-3', 'Setogepram (sodium salt)', 'PBI-4050 sodium salt', 'Setogepram sodium', 'PBI-4050 sodium', 'Fezagepras (sodium)', 'CHEMBL4799780', 'sodium 2-(3-pentylphenyl)acetate', '3-Pentylbenzenacetic acid sodium salt', '1254472-97-3 (sodium)', 'R05571KE07', 'Benzeneacetic acid, 3-pentyl-, sodium salt (1:1)', 'Setogepram sodium salt', 'PBI-4050 (sodium)', 'SCHEMBL19095288', 'UNII-R05571KE07', 'sodium;2-(3-pentylphenyl)acetate', 'BDBM50556782', '3-pentylbenzeneacetic acid sodium salt', 'SB17465', 'HY-100775', 'CS-0020275', 'PBI-4050 (sodium salt)', 'setogepram', 'Setogepram (sodium salt)', '1254472-97-3']	206.13068	2.936980000000001	missing	mcebio	pluskal_mce_1D2_B12_id
BAZRWWGASYWYGB-SNVBAGLBSA-N	BAZRWWGASYWYGB	NC1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1	N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1	GDC-0575	['GDC-0575', '1196541-47-5', 'GDC-0575 freebase', '(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide', 'RG7741', 'GDC0575ARRY-575RG7441', 'N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide', 'ARRY-575', 'SCHEMBL618598', 'BAZRWWGASYWYGB-SNVBAGLBSA-N', 'EX-A3129', 'WXB54147', 'MFCD30530648', 'NSC808789', 's8526', 'AKOS030630127', 'NSC-808789', 'RG-7741', 'AC-35530', 'BS-14610', 'HY-112167', 'CS-0043591', 'GDC-0575 (ARRY-575, RG7741)', 'RG7741; ARRY575; AK-687476', '(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropane carboxamide', 'N-(4-((R)-3-Aminopiperidin-1-yl)-5-bromo-3H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide', 'GDC-0575 dihydrochloride', '1657014-42-0', 'RG7741 (dihydrochloride)', 'GDC-0575 (dihydrochloride)', 'OYMHZTORKRPOBI-YQFADDPSSA-N', 'MS-28189', 'F82225', '(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide di-HCl salt', '(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide dihydrochloride', 'A16811', 'ARRY-575 dihydrochloride; RG7741 dihydrochloride', 'GDC-0575', 'GDC-0575 dihydrochloride', '1657014-42-0']	377.085122	1.41176	positive	mcebio	pluskal_mce_1D2_B12_id
NJZHEQOUHLZCOX-FTLRAWMYSA-N	NJZHEQOUHLZCOX	Fc1cc2c(NC(c3cnccc3)C3CC=CC23)c(F)c1	Fc1cc2c(NC(c3cnccc3)[C@@H]3CC=C[C@H]23)c(F)c1	Golgicide A	['Golgicide A', '1139889-93-2', '6,8-Difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline', '(3aR,9bS)-6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline', 'rel-(3aR,9bS)-6,8-Difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline', 'SCHEMBL8075106', 'CHEMBL1256685', 'DTXSID10893485', 'CHEBI:139037', 'Golgicide A, >=98% (HPLC)', 'EX-A4744', 's7266', 'AKOS024457701', 'CCG-267301', 'NCGC00370899-02', 'NCGC00370899-04', 'AS-76156', 'HY-100540', 'CS-0019687', 'E77138', 'J-000151', 'BRD-A57886255-001-02-9', '(3aR,9bS)-6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline', 'Golgicide A', 'Golgicide A', '1139889-93-2']	284.112505	3.696270000000002	positive	mcebio	pluskal_mce_1D2_B13_id
WGEWUYACXPEFPO-UHFFFAOYSA-N	WGEWUYACXPEFPO	CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1	CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1	Velneperit	['Velneperit', '342577-38-2', 'S-2367', 's2367', '09BQ2KJ22J', 'UNII-09BQ2KJ22J', '(1r,4r)-4-((1,1-dimethylethyl)sulfonamido)-N-(5-(trifluoromethyl)pyridin-2-yl)cyclohexane-1-carboxamide', 'rel-(1r,4r)-4-((1,1-Dimethylethyl)sulfonamido)-N-(5-(trifluoromethyl)pyridin-2-yl)cyclohexane-1-carboxamide', 'Velneperit [USAN]', 'Velneperit [USAN:INN]', 'Velneprit', 'S-2367(Velneperit)', 'VELNEPERIT [INN]', 'Velneperit (USAN/INN)', '4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)pyridin-2-yl]cyclohexane-1-carboxamide', 'VELNEPERIT [WHO-DD]', 'SCHEMBL2806595', 'CHEMBL2016681', 'SCHEMBL10114559', 'SCHEMBL10134095', 'SCHEMBL13204979', 'DTXSID20955806', 'CHEBI:177547', 'WGEWUYACXPEFPO-AULYBMBSSA-N', 'WGEWUYACXPEFPO-UHFFFAOYSA-N', 'BCP16623', 'BDBM50380914', 'AKOS027338754', 'CS-5388', 'DB12889', 'BS-50767', 'HY-14423', 'NS00073706', 'D08026', 'A924681', 'Q27236469', 'S-2367; S 2367; S2367', '4-(tert-butylsulonylamino)-N-[5-(triluoromethyl)pyridin-2-yl]cyclohexane-1-carboxamide', '4-((1,1-Dimethylethyl)sulfonamido)-N-(5-(trifluoromethyl)pyridin-2-yl)cyclohexane-1-carboxamide', 'CYCLOHEXANECARBOXAMIDE, 4-(((1,1-DIMETHYLETHYL)SULFONYL)AMINO)-N-(5-(TRIFLUOROMETHYL)- 2-PYRIDINYL)-, TRANS-', 'Cyclohexanecarboxamide, 4-(((1,1-dimethylethyl)sulfonyl)amino)-N-(5-(trifluoromethyl)-2-pyridinyl)-, trans-', 'TRANS-4-(((1,1-DIMETHYLETHYL)SULFONYL)AMINO)-N-(5-(TRIFLUOROMETHYL)PYRIDIN-2- YL)CYCLOHEXANECARBOXAMIDE', 'trans-4-(((1,1-Dimethylethyl)sulfonyl)amino)-N-(5-(trifluoromethyl)pyridin-2-yl)cyclohexanecarboxamide', 'trans-4-(1,1-Dimethylethylsulfonamido)-N-(5-(trifluoromethyl)pyridin-2-yl)cyclohexanecarboxamide', 'S-2367;S2367;S 2367', 'Velneperit', 'Velneperit', '342577-38-2']	407.149047	2.8802800000000017	both	mcebio	pluskal_mce_1D2_B13_id
KMJPYSQOCBYMCF-UHFFFAOYSA-N	KMJPYSQOCBYMCF	O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12	O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12	10074-G5	"['10074-G5', '413611-93-5', '4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine', 'N-2-Biphenylyl-7-nitro-2,1,3-benzoxadiazol-4-amine', 'CHEMBL2312756', ""N-([1,1'-Biphenyl]-2-yl)-7-nitrobenzo[c][1,2,5]oxadiazol-4-amine"", 'Oprea1_158245', 'MLS006012602', 'SCHEMBL2689577', 'Biphenyl-2-yl-(7-nitrobenzo[1,2,5]oxadiazol-4-yl)amine', 'DTXSID60385481', 'C18H12N4O3', 'HMS3743K15', 'BCP09223', 'EX-A4226', 'BDBM50423921', 'MFCD00576774', 'NSC764609', 's8426', 'AKOS032946699', 'CCG-267830', 'CS-6372', 'NSC-764609', 'NCGC00346825-01', 'AC-35793', 'BS-16819', 'PD017807', 'SMR004704145', 'SY315430', 'HY-100996', 'c-Myc Inhibitor II - CAS 413611-93-5', 'C75103', '10074-G5, >=98% (HPLC)', 'A935156', 'N-(2-Biphenylyl)-4-amino-7-nitrobenzo[c][1,2,5]oxadiazole', ""N-{[1,1'-BIPHENYL]-2-YL}-7-NITRO-2,1,3-BENZOXADIAZOL-4-AMINE"", '10074-G5', '10074-G5', '413611-93-5']"	332.09094	2.59133	negative	mcebio	pluskal_mce_1D2_B13_id
MQIMZDXIAHJKQP-UHFFFAOYSA-N	MQIMZDXIAHJKQP	C=Cc1c2oc(-c3cc(F)c(O)cc3)nc2cc(O)c1	C=Cc1c2oc(-c3cc(F)c(O)cc3)nc2cc(O)c1	Prinaberel	['Prinaberel', '524684-52-4', 'ERB-041', 'ERB 041', '2-(3-fluoro-4-hydroxyphenyl)-7-vinylbenzo[d]oxazol-5-ol', '2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL', 'A9C8MNF7CA', '5-Benzoxazolol, 7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-', 'CHEMBL450940', 'PF-00913086', '7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-5-Benzoxazolol', '7-Ethenyl-2-(3-fluoro-4-hydroxyphenyl)benzoxazol-5-ol', '7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol', 'Prinaberel [USAN]', 'Prinaberel [USAN:INN]', 'UNII-A9C8MNF7CA', 'BIDD:ER0139', '1x7b', 'PRINABEREL [INN]', 'Prinaberel (USAN/INN)', '(4Z)-4-(7-ethenyl-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)-2-fluorocyclohexa-2,5-dien-1-one', 'GTPL6700', 'SCHEMBL1379424', 'MQIMZDXIAHJKQP-UHFFFAOYSA-N', 'DTXSID301030354', 'BDBM50154055', 'AKOS024458068', 'CS-3887', 'DB06832', 'WAY-202041', 'NCGC00370919-01', 'NCGC00370919-02', 'AS-56198', 'HY-14933', 'ERB-041, >=98% (HPLC)', 'FT-0667949', 'NS00069305', 'C75461', 'D06631', 'Q7243719', '2-(3-fluoro-4-hydroxyphenyl)-7-vinylbenzooxazol-5-ol', '2-(3-Fluoro-4-hydroxy-phenyl)-7-vinyl-benzooxazol-5-ol', '2-(3-fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazole-5-ol', '2-(3-Fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol; WAY-202041; Prinaberel', 'DB-071535', '2-(3-Fluoro-4-hydroxyphenyl)-7-vinylbenzoxazole-5-ol', 'Prinaberel', 'Prinaberel', '524684-52-4']	271.064471	1.90013	both	mcebio	pluskal_mce_1D2_B13_id
NAUWTFJOPJWYOT-UHFFFAOYSA-N	NAUWTFJOPJWYOT	Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1	Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1	Vanoxerine	['Vanoxerine', '67469-69-6', 'Gbr 12909', 'Vanoxerine [INN]', 'Vanoxerina', 'Vanoxerinum', 'GBR-12909', 'GBR12909', 'Vanoxeamine', '1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine', 'CHEMBL281594', 'CHEBI:64089', '90X28IKH43', '67469-69-9 (free base)', '1-(2-(Bis(p-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)piperazine', 'GBR 12909;I893', '1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine', 'Vanoxerinum [INN-Latin]', 'Vanoxerina [INN-Spanish]', 'CAS-67469-78-7', 'UNII-90X28IKH43', 'Tocris-0421', 'SpecPlus_000900', 'Lopac-D-052', 'Prestwick0_000386', 'Prestwick1_000386', 'Prestwick2_000386', 'Prestwick3_000386', 'Biomol-NT_000010', 'Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)-', 'Lopac0_000446', 'BSPBio_000571', 'DivK1c_006996', 'SCHEMBL246574', 'SPBio_002492', 'BPBio1_000629', 'BPBio1_001141', 'GTPL9983', 'DTXSID8045143', 'BDBM22165', 'KBio1_001940', 'NAUWTFJOPJWYOT-UHFFFAOYSA-N', 'BCPP000022', 'HMS3742I03', 'BCP21322', 'HY-13217A', 'AKOS003588978', 'CCG-204538', 'DB03701', 'SB16842', 'SDCCGSBI-0050431.P003', 'NCGC00015300-01', 'NCGC00015300-02', 'NCGC00015300-03', 'NCGC00015300-04', 'NCGC00015300-07', 'NCGC00015300-08', 'NCGC00015300-17', 'NCGC00024581-01', 'NCGC00024581-02', 'NCGC00024581-03', 'NCI60_038175', 'AB00053750', 'NS00071657', 'Q2510480', 'BRD-K32501161-001-01-7', 'BRD-K32501161-300-03-9', 'BRD-K32501161-300-04-7', 'GBR-12909; GBR12909; GBR 12909; I-893; I 893; I893', '110872-73-6', '1-(2-BIS -[4-FLUOROPHENYL]- METHOXYETHYL)-4-(3-PHENYL- 2-PROPYL)PIPERAZINE', '67469-78-7', 'Vanoxerine (dihydrochloride)', 'Vanoxerine dihydrochloride', 'GBR 12909 dihydrochloride', 'Vanoxerine hydrochloride', 'GBR-12909 dihydrochloride', '1-(2-(bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)piperazine dihydrochloride', '1-(2-[bis(4-Fluorophenyl)methoxy]ethyl)-4-(3-phenylpropyl)piperazine dihydrochloride', 'MWO1IP03EV', 'GBR12909 dihydrochloride', '1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride', 'DTXSID1042570', 'CHEBI:64086', 'Vanoxerine dihydrochloride(GBR12909)', 'MFCD00055193', 'NCGC00015300-05', '67469-78-7 (HCl)', 'I893 dihydrochloride', 'Piperazine, 1-(2-(bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)-, dihydrochloride', 'CHEMBL543876', 'DTXCID9022570', '1-[2-[bis(4-Fluorophenyl)methoxy]ethyl]-4-[3-phenylpropyl]piperazine dihydrochloride', '1-[2-[Bis-(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride', 'SR-01000075379', 'UNII-MWO1IP03EV', 'I 893', 'I-893', 'Vanoxerine 2HCl', 'Prestwick_664', 'GBR12909dihydrochloride', '1-(2 (Bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)piperazine di-hcl', 'C28H34Cl2F2N2O', 'SCHEMBL725103', 'C28H32F2N2O.2HCl', 'MIBSKSYCRFWIRU-UHFFFAOYSA-N', 'HMS1569M13', 'Tox21_110125', 'Tox21_500446', 'HB1812', 's5796', 'VANOXERINE 2HCL(GBR12909)', 'AKOS024458037', 'Tox21_110125_1', 'CCG-220386', 'CCG-221750', 'LP00446', 'NCGC00015300-10', 'NCGC00093862-01', 'NCGC00261131-01', 'AS-62613', 'D-052', 'EU-0100446', 'FT-0722032', 'G0541', 'A25632', 'J-502921', 'SR-01000075379-1', 'SR-01000075379-3', 'SR-01000075379-6', 'GBR 12909 dihydrochloride, solid, >=98% (HPLC)', 'Q23054713', '1-(2-(Bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)piperazine 2HCl', '1-(2,2-bis(4-fluorobenzyloxy)ethyl)-4-(1-phenylpropan-2-yl)piperazine Dihydrochloride', '1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride', '1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazinediium dichloride', 'Vanoxerine dihydrochloride;1-(2-(bis-(4-Fluorophenyl)methoxy)ethyl)-4-(3-phenyl-2-propyl)piperazine 2HCl', 'GBR-12909 dihydrochloride; I893 dihydrochloride', 'Vanoxerine', 'Vanoxerine (dihydrochloride)', '67469-78-7']	450.24827	5.157070000000005	positive	mcebio	pluskal_mce_1D2_B13_id
FKCMADOPPWWGNZ-YUMQZZPRSA-N	FKCMADOPPWWGNZ	CC(C)C(N)C(=O)N1CCCC1B(O)O	CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O	Talabostat	['Talabostat', '149682-77-9', 'Val-boro-pro', 'PT-100', 'Val-boroPro', '[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid', 'KZ1O2SH88Z', 'CHEMBL67279', 'L-valinyl-L-boroproline', '((R)-1-(L-Valyl)pyrrolidin-2-yl)boronic acid', 'Pyrrolidine derivative', 'Val-boroPro;PT100', 'valinyl-boroproline', 'Talabostat [USAN]', 'Valinyl-L-Boroproline', 'PT100 cpd', 'Talabostat [USAN:INN]', 'PT 100', 'UNII-KZ1O2SH88Z', 'ValboroPro', '((2R)-1-((2S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid', 'Ketopyrrolidine derivative', 'TALABOSTAT [INN]', 'Talabostat (USAN/INN)', 'SCHEMBL393024', 'GTPL9892', 'DTXSID70869984', 'AMY22689', 'EX-A3155', '((R)-1-((S)-2-Amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid', 'BDBM50050513', 'NSC762155', 'NSC840949', 'AKOS022185199', 'compound 1 [PMID: 18783201]', 'CS-6996', 'DB06182', 'NSC-762155', 'NSC-840949', 'HY-13233', 'NS00073513', 'D05989', 'Q27282515', '((R)-1-((S)-2-Amino-3-methylbutanoyl)pyrrolidin-2-yl)boronicacid', '(R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-ylboronic acid', '(S)-2-Amino-3-methyl-2-boronic acid-1-pyrrolidin-1-yl-butan-1-one', '(S)-2-Amino-1-((R)-2-dihydroxyboron-pyrrolidin-1-yl)-3-methyl-butan-1-one', 'BORONIC ACID, ((2R)-1-((2S)-2-AMINO-3-METHYL-1-OXOBUTYL)-2-PYRROLIDINYL)', 'Boronic acid, ((2R)-1-((2S)-2-amino-3-methyl-1-oxobutyl)-2-pyrrolidinyl)-', 'Boronic acid, (1-(2-amino-3-methyl-1-oxobutyl)-2-pyrrolidinyl)-, (R-(R*,S*))-', '(2R)-1-(L-Valyl)-2alpha-(dihydroxyboryl)pyrrolidine', '150080-09-4', 'Talabostat (mesylate)', 'Talabostat mesylate', 'Talabostat mesilate', 'Talabostat mesylate [USAN]', 'Methanesulfonic acid ((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid (1:1)', 'Talabostat mesylate (USAN)', 'V8ZG4Y1B51', 'PT100', '150080-09-4 (mesylate)', '[(2R)-1-[(2S)-2-Amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid mesylate', 'Methanesulfonic acid ((R)-1-((S)-2-amino-3-methyl-butanoyl)pyrrolidin-2-yl)boronic acid (1:1)', '(R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-ylboronic acid methanesulfonic acid (1:1)', 'UNII-V8ZG4Y1B51', 'Talabostatmesylate', '((2R)-1-((2S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid methanesulfonate', '[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid methanesulfonate', 'methanesulfonic acid compound with ((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid (1:1)', 'Talabostat methanesulfonic acid', 'BXCL 701', 'SCHEMBL4782073', 'CHEMBL3545064', 'DTXSID70164466', '[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;methanesulfonic acid', 'AMY14815', 'BCP04652', 'EX-A2166', 'HY-13233A', 'MFCD13194906', 's8455', 'Talabostat (Val-boroPro, PT-100)', 'AKOS016000622', 'BCP9000205', 'CS-3187', 'AC-35958', 'AS-73355', 'Talabostat mesylate; Val-boroPro; PT100', 'BCP0726000045', 'A14080', 'D05990', 'H11715', 'Val-boroPro; PT100;  PT 100; PT-100', 'A903812', 'Q27291679', '[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid; methanesulfonic acid', '[(2R)-1-[(2S)-2-Amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acidmesylate', 'B-[(2R)-1-[(2S)-2-Amino-3-methyl-1-oxobutyl]-2-pyrrolidinyl]boronic acid methanesulfonate', '((2R)-1-((2S)-2-AMINO-3-METHYLBUTANOYL)PYRROLIDIN-2-YL)BORONIC ACID METHANESULPHONATE', 'BORONIC ACID, ((2R)-1-((2S)-2-AMINO-3-METHYL-1-OXOBUTYL)-2-PYRROLIDINYL) MONOMETHANESULFONATE', 'BORONIC ACID, ((2R)-1-((2S)-2-AMINO-3-METHYL-1-OXOBUTYL)-2-PYRROLIDINYL) MONOMETHANESULPHONATE', 'Boronic acid, ((2R)-1-((2S)-2-amino-3-methyl-1-oxobutyl)-2-pyrrolidinyl)-, monomethanesulfonate', 'Val-boroPro (mesylate); PT100 (mesylate)', 'Talabostat', 'Talabostat (mesylate)', '150080-09-4']	214.148873	-1.0272999999999988	positive	mcebio	pluskal_mce_1D2_B13_id
JLYAXFNOILIKPP-KXQOOQHDSA-N	JLYAXFNOILIKPP	CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(NC(CCN5CCOCC5)CSc5ccccc5)cc4)cc3)CC2)C1	CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN5CCOCC5)CSc5ccccc5)cc4)cc3)CC2)C1	Navitoclax	"['Navitoclax', '923564-51-6', 'ABT-263', 'ABT 263', 'ABT263', 'ABT-263 (Navitoclax)', 'Navitoclax (ABT-263)', 'UNII-XKJ5VVK2WD', 'XKJ5VVK2WD', 'A-855071.0', 'CHEMBL443684', ""(R)-4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((4-((4-morpholino-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide"", '4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide', '(R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(4-(4-morpholino-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonyl)benzamide', '4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]phenyl]sulfonyl]benzamide', '4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-({4-({(1R)-3-morpholin-4-yl-1-[(phenylsulfanyl)methyl]propyl}amino)-3-[(trifluoromethyl)sulfonyl]phenyl}sulfonyl)benzamide', '4-(4-{[2-(4-Chlorophenyl)-5,5-Dimethylcyclohex-1-En-1-Yl]methyl}piperazin-1-Yl)-N-[(4-{[(2r)-4-(Morpholin-4-Yl)-1-(Phenylsulfanyl)butan-2-Yl]amino}-3-[(Trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide', 'Navitoclax [USAN]', 'Navitoclax [USAN:INN]', 'navitoclaxum', 'Novitoclax', '4-(4-((2-(4-CHLOROPHENYL)-5,5-DIMETHYLCYCLOHEX-1-EN-1-YL)METHYL)PIPERAZIN-1-YL)-N-((4-(((2R)-4-(MORPHOLIN-4-YL)-1-(PHENYLSULFANYL)BUTAN-2-YL)AMINO)-3-((TRIFLUOROMETHYL)SULFONYL)PHENYL)SULFONYL)BENZAMIDE', 'ABT-263,Navitoclax', 'NAVITOCLAX [MI]', 'ABT-263 In Bulk', 'Navitoclax, ABT-263', 'Navitoclax; ABT-263', 'NAVITOCLAX [INN]', 'NAVITOCLAX [JAN]', 'Navitoclax (USAN/INN)', 'NAVITOCLAX [WHO-DD]', 'MLS006011021', 'SCHEMBL522847', 'GTPL8319', 'DTXSID2042640', 'CHEBI:94128', 'EX-A055', 'CHEBI:131174', 'JLYAXFNOILIKPP-KXQOOQHDSA-N', 'BDBM50270877', 'MFCD12756219', 'NSC759659', 's1001', 'AKOS015896297', 'DB12340', 'NSC-759659', 'RG-7433', 'NCGC00188344-01', 'NCGC00188344-02', 'NCGC00188344-03', 'NCGC00188344-05', 'NCGC00188344-08', '(R)-4-(4-((2-(4-Chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(4-(4-morpholino-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)p', '4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-mo', '4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(1R)-3-morpholino-1-(phenylsulfanylmethyl)propyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide', 'AC-31055', 'AS-16690', 'HY-10087', 'SMR004702817', 'NS00073445', 'SW218055-2', 'D09935', 'J-519525', 'BRD-K82746043-001-01-1', 'BRD-K82746043-001-02-9', 'BRD-K82746043-001-03-7', 'BRD-K82746043-001-04-5', 'Q18002993', '4-(4-((2-(4-CHLOROPHENYL)-5,5-DIMETHYLCYCLOHEX-1-EN-1-YL)METHYL)PIPERAZIN-1-YL)-N-(4-(((2R)-4-(MORPHOLIN-4-YL)-1-(PHENYLSULFANYL)BUTAN-2-YL)AMINO)-3-(TRIFLUOROMETHANESULFONYL)BENZENESULFONYL)BENZAMIDE', '4-(4-{[2-(4-Chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-({4-({(1R)-3-(morpholin-4-yl)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-[(trifluoromethyl)sulfonyl]phenyl}sulfonyl)benzamide', ""4-{4-[(4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro[biphenyl]-2-yl)methyl]piperazin-1-yl}-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide"", 'BENZAMIDE, 4-(4-((2-(4-CHLOROPHENYL)-5,5-DIMETHYL-1-CYCLOHEXEN-1-YL)METHYL)-1- PIPERAZINYL)-N-((4-(((1R)-3-(4-MORPHOLINYL)-1-((PHENYLTHIO)METHYL)PROPYL)AMINO)-3-((TRIFLUOROMETHYL)SULFONYL)PHENYL)SULFONYL)-', 'Benzamide, 4-(4-((2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-N-((4-(((1R)-3-(4-morpholinyl)-1-((phenylthio)methyl)propyl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)-', 'N-(4-{4-[2-(4-chlorophenyl)-5,5-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-benzoyl)-4-((r)-3-morpholin-4-yl-1-phenylsulfanylmethyl-propylamino)-3-trifluoromethanesulfonyl-benzenesulfonamide', 'C47H55ClF3N5O6S3', 'ABT-263 - Navitoclax', '4-[4-[[2-(4-chlorophenyl)-5,5-dimet', '(R)-4-(4-((4-chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((4-((4-morpholino-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide', '4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]phenyl]sulfonyl]benzamide;ABT 263;Benzamide, 4-(4-((2-(4-chlorophenyl)-5,5-dime', 'Navitoclax', 'Navitoclax', '923564-51-6']"	973.29551	7.638530000000009	both	mcebio	pluskal_mce_1D2_B13_id
ITIXDWVDFFXNEG-JHOUSYSJSA-N	ITIXDWVDFFXNEG	NCCCCC(NC(=O)C(Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1	NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1	Olcegepant	['Olcegepant', '204697-65-4', 'Olcegepant [INN]', 'BIBN 4096BS', 'BIBN 4096 BS', 'BIBN-4096BS', 'BIBN-4096', 'BIBN4096BS', 'bibn4096', 'BIBN 4096', 'WOA5J8TX6M', 'N-((1R)-2-(((1S)-5-Amino-1-((4-(pyridin-4-yl)piperazin-1-yl)carbonyl)pentyl)amino)-1-(3,5-dibromo-4-hydroxybenzyl)-2-oxoethyl)-4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidine-1-carboxamide', 'BIBN-4096 BS', 'CHEMBL207197', 'N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide', 'UNII-WOA5J8TX6M', 'BIBN-4096;BIBN 4096BS', 'OLCEGEPANT [WHO-DD]', 'GTPL702', 'SCHEMBL2252127', 'DTXSID10174443', 'BCP29403', 'BDBM50184069', 'AKOS024458225', 'CS-0360', 'DB04869', '(R-(R*,S*))-N-(2-((5-amino-1-((4-(4-pyridinyl)-1-piperazinyl)carbonyl)pentyl)amino)-1-((3,5-dibromo-4-hydroxyphenyl)methyl)-2-oxoethyl)-4-(1,4-dihydro-2-oxo-3(2H)quinazolinyl)-1-piperidinecarboxamide', 'HY-10095', 'MS-31609', 'N-[2-[5-Amino-1(S)-[4-(4-pyridinyl)piperazin-1-ylcarbonyl]pentylamino]-1(R)-(3,5-dibromo-4-hydroxybenzyl)-2-oxoethyl]-4-(2-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)piperidine-1-carboxamide', 'NS00073138', '(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide', 'A919694', 'Q7083300', 'Z2037281222', 'BIBN-4096; BIBN4096; BIBN 4096; BIBN-4096BS; BIBN4096BS;  Olcegepant', '1-[3,5-Dibromo-N-[[4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-1-piperidinyl]carbonyl]-D-tyrosyl-L-lysyl]-4-(4-pyridinyl)-piperazine', 'N-((R)-1-((S)-6-amino-1-oxo-1-(4-(pyridin-4-yl)piperazin-1-yl)hexan-2-ylamino)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide', 'N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3', 'N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide', 'N-{(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide', 'BIBN-4096;BIBN-4096BS;BIBN4096BS;BIBN 4096BS', 'BIBN-4096; BIBN 4096BS', 'Olcegepant', 'Olcegepant', '204697-65-4']	867.20669	3.074550000000004	both	mcebio	pluskal_mce_1D2_B13_id
PSPFQEBFYXJZEV-UHFFFAOYSA-N	PSPFQEBFYXJZEV	Cc1cc2c(cc1)nc(NCCN)c1ncc(C)n12	Cc1cc2c(cc1)nc(NCCN)c1ncc(C)n12	445430-58-0	"['445430-58-0', 'BMS-345541', 'BMS-345541 free base', 'BMS345541', 'N1-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine', 'IKK Inhibitor III, BMS-345541', 'IKK Inhibitor III', '1,2-Ethanediamine, N-(1,8-dimethylimidazo(1,2-a)quinoxalin-4-yl)-', '26SU0NEF5F', '445430-58-0 (free base)', ""N'-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine"", '1,2-Ethanediamine, N1-(1,8-dimethylimidazo(1,2-a)quinoxalin-4-yl)-', 'BMS-345541(free base)', 'BMS-345541 (free base)', 'Kinome_3215', 'UNII-26SU0NEF5F', 'SCHEMBL118886', 'CHEMBL249697', 'GTPL5669', 'BDBM25919', 'CHEBI:91340', 'DTXSID60196216', 'PSPFQEBFYXJZEV-UHFFFAOYSA-N', ""4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline"", 'HMS2043P05', 'HMS3653F06', 'BCP06508', 'EX-A2033', 'VSA43058', 's8044', 'AKOS027301564', 'CCG-267014', 'CS-1238', 'NCGC00165761-01', 'NCGC00165761-02', 'NCGC00165761-10', 'AC-33134', 'AS-76298', 'HY-10519', 'SW219432-1', 'D94989', 'CU-00000000044-1', 'Q4836000', 'BRD-K13566078-001-01-5', ""4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a) quinoxaline"", 'N-(2-aminoethyl)-1,8-dimethylimidazo[1,2-a]quinoxalin-4-amine', 'N-(2-aminoethyl)-3,12-dimethyl-2,5,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,5,7,9,11-hexaen-7-amine', 'DA-42424', '445430-58-0', 'BMS-345541', '445430-58-0']"	255.148396	0.7372799999999998	positive	mcebio	pluskal_mce_1D2_B13_id
ZVHNDZWQTBEVRY-UHFFFAOYSA-N	ZVHNDZWQTBEVRY	N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1	N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1	Cyt387	['Cyt387', 'MOMELOTINIB', '1056634-68-4', 'Cyt-387', 'CYT 387', 'N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)benzamide', 'CYT 11387', 'N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide', 'GS-0387', 'N-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]benzamide', 'Momelotinib (CYT387)', 'CYT-11387', 'N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)-amino)pyrimidin-4-yl)benzamide', 'N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide', '6O01GMS00P', 'CHEMBL1078178', 'CYT-0387', 'CYT11387', 'Momelotinib (CYT387,CYT-387)', 'Ojjaara', 'N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide', 'MFCD16038899', 'LM-1149', 'N-(Cyanomethyl)-4-(2-((4-(morpholin-4-yl)phenyl)amino)pyrimidin-4-yl)benzamide', 'Benzamide, N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)-', 'benzamide, n-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]-', 'Momelotinib [USAN]', 'Momelotinib [USAN:INN]', 'momelotinibum', 'UNII-6O01GMS00P', 'C23H22N6O2', 'C87', 'MOMELOTINIB [INN]', 'Momelotinib (USAN/INN)', 'MOMELOTINIB [WHO-DD]', 'MLS006011154', 'GTPL7791', 'SCHEMBL2237234', 'CHEBI:91407', 'EX-A260', 'ZVHNDZWQTBEVRY-UHFFFAOYSA-N', 'DTXSID801026049', 'HMS3244K19', 'HMS3244K20', 'HMS3244L19', 'HMS3295I01', 'HMS3655D12', 'HMS3744C15', 'BCP02328', 'CYT387,CYT 11387', 'BDBM50311017', 'NSC767598', 'NSC800800', 's2219', 'AKOS015904624', 'BCP9000570', 'CCG-264946', 'CS-0053', 'DB11763', 'NSC-767598', 'NSC-800800', 'SB14602', 'NCGC00244257-01', 'NCGC00244257-08', 'AC-23162', 'AS-19389', 'HY-10961', 'SMR004702928', 'SY060668', 'FT-0755949', 'NS00072547', 'SW219679-1', 'D10315', 'A857769', 'EN300-20694510', 'Q252602', 'J-001468', 'J-523159', 'BRD-K87737963-001-01-1', 'Z2235801913', 'N-(CYANOMETHYL)-4-(2-(4-MORPHOLINOANILINO)PYRIMIDIN-4-YL)BENZAMIDE', 'N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide', 'N-(Cyanomethyl)-4-[2-[(4-morpholinophenyl)amino]-4-pyrimidinyl]benzamide', 'N-(cyanomethyl)-4-[2-[4-(4-morpholinyl)anilino]-4-pyrimidinyl]benzamide', 'N-(cyanomethyl)-4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzamide', 'N-(Cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]benzamide;CYT387', 'CYT 11387, Cyt-387, N-(Cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]benzamide', 'Benzamide,N-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]-', 'Cyt387', 'Momelotinib', '1056634-68-4']	414.180424	1.400619999999999	both	mcebio	pluskal_mce_1D2_B13_id
MDJIPXYRSZHCFS-UHFFFAOYSA-N	MDJIPXYRSZHCFS	O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1	O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1	BPTES	"['BPTES', '314045-39-1', 'Bis-2-(5-phenylacetamido-1,3,4-thiadiazol-2-yl)ethyl sulfide', ""N,N'-((thiobis(ethane-2,1-diyl))bis(1,3,4-thiadiazole-5,2-diyl))bis(2-phenylacetamide)"", ""N,N'-[sulfanediylbis(Ethane-2,1-Diyl-1,3,4-Thiadiazole-5,2-Diyl)]bis(2-Phenylacetamide)"", '3uo9', '2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide', 'CHEMBL2177757', ""2,2'-(5,5'-(2,2'-thiobis(ethane-2,1-diyl))bis(1,3,4-thiadiazole-5,2-diyl))bis(azanediyl)bis(1-phenylethanone)"", '2-phenyl-N-{5-[2-({2-[5-(2-phenylacetamido)-1,3,4-thiadiazol-2-yl]ethyl}sulfanyl)ethyl]-1,3,4-thiadiazol-2-yl}acetamide', '4jkt', '04A', 'SCHEMBL2640644', 'Glutaminase Inhibitor II, BPTES', 'SNX1770', 'HMS3866K13', 'Glutaminase Inhibitor II, BPTES?', 'BCP15991', 'BPTES, >=95% (HPLC)', 'EX-A2297', 'SNX-1770', 'BDBM50400050', 'MFCD01079848', 'NSC798303', 's7753', 'AKOS027470168', 'CCG-269883', 'CS-4586', 'NSC-798303', 'NCGC00420698-04', 'AC-29967', 'AS-70948', 'HY-12683', 'EN300-127250', 'US8604016, 1', 'Q27449834', 'Z1589183734', ""(N,N'-[thiobis(2,1-ethanediyl-1,3,4-thiadiazole-5,2-diyl)]bisbenzeneacetamide)"", ""N,N'-[Thiobis(2,1-ethanediyl-1,3,4-thiadiazole-5,2-diyl)]bisbenzeneacetamide"", ""N,N'-(5,5'-(2,2'-Thiobis(ethane-2,1-diyl))bis(1,3,4-thiadiazole-5,2-diyl))bis(2-phenylacetamide)"", 'A14954', 'Bis[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazole-2-yl]ethyl] sulfide', '2,2-(5,5-(2,2-thiobis(ethane-2,1-diyl))bis(1,3,4-thiadiazole-5,2-diyl))bis(azanediyl)bis(1-phenylethanone)', 'BPTES', 'BPTES', '314045-39-1']"	524.112287	3.2903400000000005	both	mcebio	pluskal_mce_1D2_B14_id
MUQGVERJAKANJN-UHFFFAOYSA-N	MUQGVERJAKANJN	O=[N+]([O-])c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1	O=[N+]([O-])c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1	4-Nitro-1-trityl-1H-imidazole	['4-Nitro-1-trityl-1H-imidazole', 'CDD3505', '173865-33-3', '4-nitro-1-tritylimidazole', '1-Trityl-4-nitroimidazole', 'SCHEMBL174507', '4-Nitro-1-trityl-1H-imidazole #', 'YGA86533', 's6606', '4-nitro-1-(triphenylmethyl)imidazole', 'AKOS032945021', 'AKOS040740740', 'CS-6134', 'HY-100901', 'F85494', '4-Nitro-1-trityl-1H-imidazole', 'CDD3505', '173865-33-3']	355.132077	4.086760000000004	missing	mcebio	pluskal_mce_1D2_B14_id
BBQRBOIMSKMFFO-PGMHBOJBSA-N	BBQRBOIMSKMFFO	O=C(O)c1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1	O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1	4E1RCat	['4E1RCat', '328998-25-0', '(Z)-4-(3-((5-(4-nitrophenyl)furan-2-yl)methylene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl)benzoic acid', '4-(3-((5-(4-Nitrophenyl)furan-2-yl)methylene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl)benzoic acid', '4E1rcat?', 'SCHEMBL6037157', 'CHEMBL4577351', 'EX-A796', '4-[(3Z)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid', 'AKOS030526781', 'CS-3172', 'benzoic acid, 4-[2,3-dihydro-3-[[5-(4-nitrophenyl)-2-furanyl]methylene]-2-oxo-5-phenyl-1H-pyrrol-1-yl]-', 'HY-14427', 'PD012757', 'J-018927', '(E)-4-(3-((5-(4-Nitrophenyl)furan-2-yl)methylene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl)benzoic acid', 'MFCD01931282', 'A14301', '4E1RCat', '4E1RCat', '328998-25-0']	478.116486	4.718930000000004	positive	mcebio	pluskal_mce_1D2_B14_id
MVXAYIXYYOVALX-UHFFFAOYSA-N	MVXAYIXYYOVALX	CNc1nc(-c2ncc(Cl)c(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2)cs1	CNc1nc(-c2ncc(Cl)c(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2)cs1	WNK-IN-11	['WNK-IN-11', '2123489-30-3', 'CHEMBL4088706', '(5-Chloro-2-(2-(methylamino)thiazol-4-yl)pyridin-4-yl)(4-(4-chlorobenzyl)piperazin-1-yl)methanone', '[5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyridin-4-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone', 'Allosteric WNK Kinase Inhibitor', 'WNK Inhibitor 11', 'C21H21Cl2N5OS', 'SCHEMBL22972978', 'BCP32643', 'YJD48930', 'BDBM50258566', 'MFCD31744539', 'AKOS037648869', 'BS-15899', 'HY-112094', 'CS-0043339', 'N16946', '(2-(2-Aminothiazol-4-yl)-6-chloropyridin-4-yl)(4-(4-chlorobenzyl)piperazin-1-yl)methanone', 'WNK IN 11; WNKIN11; WNK inhibitor 11; WNK inhibitor-11;Allosteric WNK Kinase Inhibitor', 'WNK-IN-11', 'WNK-IN-11', '2123489-30-3']	461.084387	3.6415500000000014	positive	mcebio	pluskal_mce_1D2_B14_id
WSMXAUJFLWRPNT-UHFFFAOYSA-N	WSMXAUJFLWRPNT	N=c1c2c(ncn1C1CCC(O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1	N=c1c2c(ncn1C1CCC(O)CC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1	Metarrestin	['Metarrestin', '1443414-10-5', 'ML-246', 'Q6A9F9DSX5', 'MLS003678589', 'SMR002357104', '4-(7-benzyl-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl)cyclohexan-1-ol', 'trans-4-(7-benzyl-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl)cyclohexan-1-ol', 'trans-4-(7-Benzyl-4-imino-5,6-diphenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-3-yl)cyclohexan-1-ol', 'Metarrestin (KUC109088N)', 'KSC-212-20-P', '(1r,4r)-4-(7-benzyl-4-imino-5,6-diphenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-3-yl)cyclohexanol', '(1r,4r)-4-{7-benzyl-4-imino-5,6-diphenyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-3-yl}cyclohexan-1-ol', 'Cyclohexanol, 4-(4,7-dihydro-4-imino-5,6-diphenyl-7-(phenylmethyl)-3H-pyrrolo(2,3-d)pyrimidin-3-yl)-, trans-', 'trans-4-(4,7-Dihydro-4-imino-5,6-diphenyl-7-(phenylmethyl)-3H-pyrrolo(2,3-d)pyrimidin-3-yl)cyclohexanol', 'Metarrestin (ML246)', 'UNII-Q6A9F9DSX5', 'CHEMBL4594433', 'CHEMBL5204369', 'SCHEMBL15037996', 'SCHEMBL16193899', 'SCHEMBL18895903', 'KUC109037N', 'KUC109088N', 'KUC110052N', 'ML246ML246', 'EX-A3480', 'BDBM50606398', 'NSC766813', 's3472', 'AKOS040733715', 'KUC109037N-02', 'KUC109088N-02', 'KUC109088N-03', 'NSC-766813', 'NCGC00247785-01', 'NCGC00247785-05', 'AC-36411', 'BM166959', 'KSC-212-98-1', 'KSC-251-95-1', 'MS-28810', 'KSC-251-137-3', 'HY-120118', 'CS-0069520', 'F90147', '(1r,4r)-4-(7-benzyl-4-imino-5,6-diphenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-3-yl)cyclohexan-1-ol', 'trans-4-(7-benzyl-4-imino-5,6-diphenyl-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-3-yl) cyclohexanol', 'J3.616.158B', 'ML246', 'Metarrestin', 'Metarrestin', '1443414-10-5']	474.241962	5.832290000000005	positive	mcebio	pluskal_mce_1D2_B14_id
ZHMWOVGZCINIHW-FTYOSCRSSA-N	ZHMWOVGZCINIHW	OC1C(O)C(O)C2OC2C1O	O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O	conduritol b epoxide	['conduritol b epoxide', '6090-95-5', '1,2-Anhydro-myo-inositol', '(1r,2r,3s,4s,5r,6s)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol', '(1R,2R,3S,4S,5R,6S)-7-Oxabicyclo[4.1.0]heptane-2,3,4,5-tetraol', 'myo-Inositol, 1,2-anhydro-', 'CHEMBL291020', 'CHEBI:67233', 'NHM754Q310', 'Conduritol B-epoxide', '133319-97-8', 'UNII-NHM754Q310', '1D-conduritol B epoxide', 'Conduritol B Epoxide, 2', 'Conduritol B EpoxideCBE?', 'Conduritol B Epoxide (CBE)', '(+/-) Conduritol B epoxide', '1,2-anhydro-myo-inositol NIST', '1-D-1,2-anhydro-myo-inositol', 'DTXSID1044069', 'SCHEMBL14973473', 'DTXSID501046066', 'HMS2090L20', 'AMY19522', 'EX-A2299', '(1S,2R,3S,4S,5R,6R)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol', 'BDBM50078114', 'AKOS030530787', 'CS-6107', 'DL-MYO-INOSITOL, 1,2-ANHYDRO-', 'INOSITOL, 1,2-ANHYDRO-, MYO-', 'AC-36018', 'AS-57318', 'HY-100944', 'SR-05000001525', 'SR-05000001525-1', 'Q27135706', '((1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol', '(+)-(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetraol-7-oxabicyclo[4.1.0]heptane', '(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetraol-7-oxabicyclo[4.1.0]heptane', '(1S,2R,3S,4S,5R,6R)-7-Oxa-bicyclo[4.1.0]heptane-2,3,4,5-tetraol', 'Conduritol B Epoxide (CBE) is known as a beta-glucosidase inhibitor.', 'rel-(1R,2R,3S,4S,5R,6S)-7-Oxabicyclo[4.1.0]heptane-2,3,4,5-tetraol', 'Conduritol B EpoxideCBE', '1,2-Anhydro-D-myo-inositol', 'conduritol b epoxide', 'Conduritol B epoxide', '6090-95-5']	162.052823	-2.789	negative	mcebio	pluskal_mce_1D2_B14_id
FELYAZAWTURXNF-KWJIWYEDSA-N	FELYAZAWTURXNF	COC1CCC(OC2CC(C3(C)CCC4(CC(O)C(C)C(C(C)C=C(C)C(=O)C(C)CC(C)C(=O)O)O4)O3)OC3(OC(C4OC(O)(CO)C(C)CC4C)CC3C)C2C)OC1C	CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C	Dianemycin	"['Dianemycin', '35865-33-9', ""(2S,4R,8S,E)-8-((2S,2'R,4'S,5R,5'S,7R,7'R,8R,9S,9'S,10'R)-9-Hydroxy-2'-((2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)-9'-(((2S,5S,6R)-5-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2,4',8,10'-tetramethyl-1,1',6,6'-tetrao"", 'Nanchangmycin (free acid)', 'CHEMBL4562316', 'SCHEMBL22604616', 'DTXSID501318435', 'AKOS040759430', 'HY-100528A', 'MS-31602', 'CS-0043615', '(E,2S,4R,8S)-8-[(2S,5R,7S,8R,9R)-7-hydroxy-2-[(2R,4S,5S,7R,9S,10R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid', 'Nanchangmycin', '65101-87-3', 'Nanchangmycin A', 'CCRIS 8440', 'Sodium;(E,2S,4R,8S)-8-[(2S,5R,7S,8R,9R)-7-hydroxy-2-[(2R,4S,5S,7R,9S,10R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoate', 'Nanchangmycin; Nanchangmycin A', 'CHEMBL4528703', 'XMAIRYYXDCNFKP-SEDNIUBGSA-M', 'EX-A2321', 'AKOS032949723', 'CS-5855', 'HY-100528', ""(2S,4R,6E,8S)-8-[(2S,2'R,4'S,5R,5'S,7R,7'R,8R,9S,9'S,10'R)-9-Hydroxy-2,4',8,10'-tetramethyl-2'-[(2S,3S,5R,6R)-tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl]-9'-[[(2S,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl]oxy][2,7'-bi-1,6-dioxaspiro[4.5]dec]-7-yl]-2,4,6-trimethyl-5-oxo-6-nonenoic acid sodium salt"", 'Dianemycin', 'Nanchangmycin', '65101-87-3']"	866.539157	6.149600000000007	both	mcebio	pluskal_mce_1D2_B14_id
YZNNBIPIQWYLDM-HSUXUTPPSA-N	YZNNBIPIQWYLDM	OCC1NCCC(O)C1O	OC[C@H]1NCC[C@@H](O)[C@@H]1O	Fagomine	['Fagomine', '53185-12-9', 'D-Fagomine', '(2r,3r,4r)-2-(hydroxymethyl)piperidine-3,4-diol', '1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol', '3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-', '1M10C1P4SM', 'CHEBI:4969', 'CHEMBL108084', 'FAG', 'UNII-1M10C1P4SM', '(D)-fagomine', 'SureCN142574', 'FAGOMINE, (D)-', 'FAGOMINE, (+)-', 'SCHEMBL142574', 'DTXSID10201243', 'YZNNBIPIQWYLDM-HSUXUTPPSA-N', 'BDBM50240725', 'AKOS006345435', 'CS-0365', 'AC-26456', 'HY-13005', 'MS-22836', '1,5-imino-1,2,5-trideoxy-D-arabino-hexitol', 'F83787', '(2r,3r,4r)-2-hydroxymethylpiperidine-3,4-diol', 'D-arabino-Hexitol, 1,2,5-trideoxy-1,5-imino-', '(2R,3R,4R)-2-(Hydroxymethyl)-3,4-piperidinediol', '(2R,3R,4R)-2-Hydroxymethyl-piperidine-3,4-diol', '2-(Hydroxymethyl)-(2R,3R,4R)-3,4-Piperidinediol', 'Q27106598', 'Fagomine', 'Fagomine', '53185-12-9']	147.089543	-1.937599999999999	positive	mcebio	pluskal_mce_1D2_B14_id
UQRCJCNVNUFYDX-UHFFFAOYSA-N	UQRCJCNVNUFYDX	CN1CCN(C2CCN(C(=O)Nc3nccc(Oc4cc(F)c(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3)CC2)CC1	CN1CCN(C2CCN(C(=O)Nc3nccc(Oc4cc(F)c(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3)CC2)CC1	Golvatinib	"['Golvatinib', '928037-13-2', 'Golvatinib (E7050)', 'E-7050', 'E7050', 'UNII-516Z3YP58E', 'Golvatinib (USAN)', 'Golvatinib [USAN]', ""1-N'-[2-fluoro-4-[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyridin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", '516Z3YP58E', ""N-[2-Fluoro-4-[[2-[[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl]amino]pyridin-4-yl]oxy]phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'N-(2-Fluoro-4-((2-(4-(4-methylpiperazin-1-yl)piperidine-1-carboxamido)pyridin-4-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide', 'Golvatinib [USAN:INN]', ""N-(2-Fluoro-4-{[2-({[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}amino)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'E7050;Golvatinib', 'GOLVATINIB [INN]', 'E 7050', 'GOLVATINIB [WHO-DD]', 'GTPL7956', 'SCHEMBL1727298', 'CHEMBL3039525', 'DTXSID40239155', 'EX-A830', 'CHEBI:177746', 'UQRCJCNVNUFYDX-UHFFFAOYSA-N', 'HMS3651J19', 'BCP06122', 'BDBM50100615', 'MFCD22124462', 'NSC800107', 'NSC808608', 's2859', 'AKOS025404927', 'CCG-270294', 'CS-0595', 'DB11977', 'NSC-800107', 'NSC-808608', 'SB16585', 'NCGC00386210-06', 'AC-30125', 'AS-56994', 'HY-13068', 'N-(2-fluoro-4-(2-(4-(4-methylpiperazin-1-yl)piperidine-1-carboxamido)pyridin-4-yloxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide', 'FT-0700410', 'NS00072534', 'SW219690-1', 'D10224', 'J-523320', 'Q27077829', ""1,1-Cyclopropanedicarboxamide, N-(2-fluoro-4-((2-(((4-(4-methyl-1-piperazinyl)-1- piperidinyl)carbonyl)amino)-4-pyridinyl)oxy)phenyl)-N'-(4-fluorophenyl)-"", ""1,1-CYCLOPROPANEDICARBOXAMIDE, N-(2-FLUORO-4-((2-(((4-(4-METHYL-1-PIPERAZINYL)-1-PIPERIDINYL)CARBONYL)AMINO)-4-PYRIDINYL)OXY)PHENYL)-N'-(4-FLUOROPHENYL)-"", ""1-N'-[2-luoro-4-[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyridin-4-yl]oxyphenyl]-1-N-(4-luorophenyl)cyclopropane-1,1-dicarboxamide"", '1196681-49-8', 'GV0', ""N'-[2-fluoro-4-[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyridin-4-yl]oxyphenyl]-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""N-(2-Fluoro-4-((2-(((4-(4-methylpiperazin-1-yl)piperidin-1-yl)carbonyl)amino)pyridin-4- yl)oxy)phenyl)-N'-(4- fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""N-[2-Fluoro-4-[[2-[[[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]carbonyl]amino]pyridin-4-yl]oxy]phenyl]-n'-(4-Fluorophenyl)cyclopropan e-1,1-dicarboxamide"", ""N~1~-{2-fluoro-4-[(2-{[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino}pyridin-4-yl)oxy]phenyl}-N'~1~-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Golvatinib tartrate', 'E 7050;E7050', ""1-N\\'-[2-fluoro-4-[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyridin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Golvatinib', 'Golvatinib', '928037-13-2']"	633.287509	2.6865500000000013	both	mcebio	pluskal_mce_1D2_B14_id
ROSNVSQTEGHUKU-UHFFFAOYSA-N	ROSNVSQTEGHUKU	O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1	O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1	CTS-1027	['CTS-1027', '193022-04-7', 'RS-130830', 'Ro-1130830', '4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE', '2H-Pyran-4-carboxamide, 4-(((4-(4-chlorophenoxy)phenyl)sulfonyl)methyl)tetrahydro-N-hydroxy-', 'CHEMBL440498', '2QD3F58224', 'Ro 1130830;RS 130830', '4-(4-(4-Chloro-phenoxy)-benzenesulfonylmethyl)-tetrahydro-pyran-4-carboxylic acid hydroxyamide', 'UNII-2QD3F58224', '4-(((4-(4-chlorophenoxy)phenyl)sulfonyl)methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide', '4-({[4-(4-chlorophenoxy)phenyl]sulfonyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide', '2H-Pyran-4-carboxaMide, 4-[[[4-(4-chlorophenoxy)phenyl]sulfonyl]Methyl]tetrahydro-N-hydroxy-', 'RS 130830', 'SCHEMBL2381112', 'BDBM11863', 'DTXSID90172907', '830c', 'BCP13018', 'CTS 1027', 'alpha-tetrahydropyran beta-sulfone 1B', '4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamide', 'AKOS030526690', 'CS-0281', 'DB08490', 'HY-10398', 'MS-27506', 'NS00068484', 'RS-130,830', 'F83499', 'Cts-1027 193022-04-7', 'A911573', 'Q27097691', '4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N-hydroxyoxane-4-carboxamide', '4-(((4-(4-CHLOROPHENOXY)PHENYL)SULFONYL)-METHYL) TETRAHYDRO-N-HYDROXY-2H-PYRAN-4-CARBOXAMIDE', '4-(4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL )-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE', 'DB-114312', 'Ro 1130830; RS 130830', 'CTS-1027', 'CTS-1027', '193022-04-7']	425.069986	2.17537	negative	mcebio	pluskal_mce_1D2_B14_id
JSFCZQSJQXFJDS-QAPCUYQASA-N	JSFCZQSJQXFJDS	O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2ncnc(NC3CCC(CO)OC3)c12	O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12	ARQ 531	['ARQ 531', '2095393-15-8', 'ARQ-531', 'nemtabrutinib', 'JTZ51LIXN4', 'MK-1026', 'ARQ531', '(2-Chloro-4-phenoxyphenyl)(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7h-pyrrolo[2,3-d]pyrimidin-5-yl)methanone', '(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone', 'MK1026', '(2-Chloro-4-phenoxyphenyl)(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone', '(2-Chloro-4-phenoxyphenyl)(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-5-yl)methanone', '1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol', 'ArQule 531', 'UNII-JTZ51LIXN4', 'NEMTABRUTINIB [INN]', 'NEMTABRUTINIB [USAN]', 'NEMTABRUTINIB [WHO-DD]', 'CHEMBL4756476', 'SCHEMBL18756744', 'SCHEMBL18770934', 'GTPL11413', 'ARQ531; ARQ 531', 'BDBM499811', '[(2S,5R)-5-{[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}oxan-2-yl]methanol', 'BCP29029', 'EX-A2727', 'VID39315', 'MFCD31692379', 'NSC830201', 's8711', 'AKOS040741165', 'AT10312', 'CCG-269533', 'NSC-830201', 'US11020398, Compound I-123', 'AC-36883', 'AS-79762', 'HY-112215', 'CS-0044154', '(13R,16S)-52-chloro-16-(hydroxymethyl)-37H-6-oxa-2-aza-3(4,5)-pyrrolo[2,3-d]pyrimidina-1(3)oxana-5(1,4),7(1)dibenzenaheptaphan-4-one', '1,5-Anhydro-2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3,4-trideoxy-D-erythro-hexitol', 'D-erythro-Hexitol, 1,5-anhydro-2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3,4-trideoxy-', 'HRA', 'ARQ 531', 'ARQ 531', '2095393-15-8']	478.140783	2.74313	both	mcebio	pluskal_mce_1D2_B15_id
LAROZEWEPNAWMD-HAGHYFMRSA-N	LAROZEWEPNAWMD	NCCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O	NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O	217099-14-4	['217099-14-4', 'Cyclo(RGDyK)', 'cyclo[Arg-Gly-Asp-D-Tyr-Lys]', 'CHEMBL2071605', 'Cyclo(-Arg-Gly-Asp-D-Tyr-Lys) trifluoroacetate salt', '2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid', 'cyclo(Arg-Gly-Asp-D-Tyr-Lys)', 'cyclo-(Arg-Gly-Asp-d-Tyr-Lys)', 'cyclo-[Arg-Gly-Asp-d-Tyr-Lys]', 'SCHEMBL7746029', 'Cyclo(L-arginylglycyl-L-|A-aspartyl-D-tyrosyl-L-lysyl)', 'BDBM50390492', 'HY-100563A', 'CS-0100470', 'Cyclo(Arg-Gly-Asp-D-Tyr-Lys-)', '250612-42-1', 'Cyclo(RGDyK) (trifluoroacetate)', 'Cyclic Arg-Gly-Asp-D-Tyr-Lys', 'Cyclo(RGDyK) trifluoroacetate', 'Cyclo(L-arginylglycyl-L-|A-aspartyl-D-tyrosyl-L-lysyl) di2,2,2-Trifluoroacetic acid salt', 'CycloRGDyK trifluoroacetate', 'MFCD20134101', 'BS-16781', 'HY-100563', 'CS-0019707', 'C74288', 'Cyclo(-Arg-Gly-Asp-D-Tyr-Lys) trifluoroacetate', 'Cyclo(L-arginylglycyl-L-a-aspartyl-D-tyrosyl-L-lysyl) di2,2,2-Trifluoroacetic acid salt', '2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid', '217099-14-4', 'Cyclo(RGDyK) (trifluoroacetate)', '250612-42-1']	619.307809	-3.85612	both	mcebio	pluskal_mce_1D2_B15_id
DCUDDCGUKZLQLN-MCOVPRHSSA-N	DCUDDCGUKZLQLN	CCC(C)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1	CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1	GB-88	"['GB-88', '1416435-96-5', 'CHEMBL2431617', ""N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide"", 'BDBM50440868', 'AKOS027323230', 'MS-30024', 'HY-120261', 'CS-0077392', 'GB-88', 'GB-88', '1416435-96-5']"	546.320606	4.697370000000004	both	mcebio	pluskal_mce_1D2_B15_id
QFXKXRXFBRLLPQ-UHFFFAOYSA-N	QFXKXRXFBRLLPQ	c1ccc2c(c1)[I+]c1ccccc1-2	c1ccc2c(c1)[I+]c1ccccc1-2	Diphenyleneiodonium	"['Diphenyleneiodonium', 'Dibenziodolium', '244-54-2', 'Diphenylene iodonium', ""2,2'-Biphenylyleneiodonium"", 'dibenzo[b,d]iodolium', ""(1,1'-Biphenyl)-2,2'-diyliodonium"", 'Dibenzo[b,d]iodol-5-ium', 'diphenyl-iodonium hydrochloride', 'CHEBI:77986', '6HJ411TU98', '8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene', 'CHEMBL397686', 'UNII-6HJ411TU98', 'Tocris-0504', '1010-76-0', 'Lopac-D-2926', 'Lopac0_000367', 'BSPBio_001027', 'KBioGR_000367', 'KBioSS_000367', 'SCHEMBL219548', 'CHEMBL365739', 'KBio2_000367', 'KBio2_002935', 'KBio2_005503', 'KBio3_000713', 'KBio3_000714', 'QFXKXRXFBRLLPQ-UHFFFAOYSA-', 'DTXSID00924595', 'Bio1_000428', 'Bio1_000917', 'Bio1_001406', 'Bio2_000344', 'Bio2_000824', 'HMS1362C09', 'HMS1792C09', 'HMS1990C09', 'HMS3403C09', 'BDBM50206334', 'CCG-204462', 'IDI1_002099', 'QTL1_000031', 'NCGC00015334-01', 'NCGC00015334-02', 'NCGC00015334-03', 'NCGC00015334-04', 'NCGC00015334-05', 'NCGC00015334-06', 'NCGC00015334-07', 'NCGC00015334-13', 'NCGC00024620-01', 'NCGC00024620-02', 'NCGC00024620-03', 'NCGC00024620-04', 'NS00015673', 'BRD-K65814004-001-02-3', 'BRD-K65814004-003-01-1', 'Q27147567', '5-METHYL-1-(2-METHYLPHENYL)-1H-PYRAZOLE-4-CARBONYLCHLORIDE', '8-iodoniatricyclo[7.4.0.02, 7]trideca-1(13), 2, 4, 6, 9, 11-hexaene', 'InChI=1/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1', '4673-26-1', 'Diphenyleneiodonium chloride', 'Dibenziodolium chloride', 'DPI', '7M9D81YZ2N', 'CHEBI:77967', 'Dibenziodolium, chloride', 'SR-01000075494', 'UNII-7M9D81YZ2N', 'DPI chloride', 'dibenzo[b,d]iodol-5-ium chloride', 'MFCD00214165', 'dibenzo[b,d]iodolium chloride', 'SCHEMBL159318', 'GTPL7802', 'DTXSID00196932', 'HMS3261I15', 'HMS3266G10', 'HMS3411A10', 'HMS3675A10', 'HMS3867D13', 'HMS3886J12', ""2,2'-biphenylyleneiodonium chloride"", 'BCP08692', 'Tox21_500367', 'Diphenyleneiodonium chloride, >=98%', 'AKOS015903219', 'CCG-221671', 'LP00367', 'NCGC00093801-01', 'NCGC00093801-02', 'NCGC00261052-01', 'LS-14040', 'HY-100965', 'CS-0020645', 'EU-0100367', ""[1,1'-Biphenyl]-2,2'-diyiodonium chloride"", ""[1,1'-Biphenyl]-2,2'-diyliodonium chloride"", 'A13359', 'D 2926', 'Diphenyleneiodonium Chloride - CAS 4673-26-1', 'Q4162480', 'SR-01000075494-1', 'SR-01000075494-3', '8-iodoniatricyclo[7.4.0.0^{2,7]trideca-1(13),2,4,6,9,11-hexaene;chloride', '8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;chloride', '8??-iodatricyclo[7.4.0.0?,?]trideca-1(13),2,4,6,9,11-hexaen-8-ylium chloride', 'Diphenyleneiodonium', 'Diphenyleneiodonium chloride', '4673-26-1']"	278.966525	-0.5846199999999999	positive	mcebio	pluskal_mce_1D2_B15_id
XFAXSWXKPQWHDW-UHFFFAOYSA-N	XFAXSWXKPQWHDW	COc1c(OCCCN2CCCCC2)cc2nc(N3CCCN(C(C)C)CC3)nc(NC3CCN(CC4CCCCC4)CC3)c2c1	COc1c(OCCCN2CCCCC2)cc2nc(N3CCCN(C(C)C)CC3)nc(NC3CCN(CC4CCCCC4)CC3)c2c1	UNC0631	['UNC0631', '1320288-19-4', 'UNC 0631', 'UNC-0631', 'N-(1-(cyclohexylmethyl)piperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-amine', 'CHEMBL1829305', 'N-[1-(Cyclohexylmethyl)-4-piperidinyl]-2-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinamine', 'N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine', 'SCHEMBL17909967', 'HMS3748A09', 'BCP08635', 'EX-A2174', 'VCC28819', 'BDBM50353132', 'AKOS026750443', 'SB19345', 'NCGC00189130-01', 'NCGC00189130-05', 'NCGC00189130-09', '7-(3-(Piperidin-1-yl)propoxy)-N-(1-(cyclohexylmethyl)piperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxyquinazolin-4-amine', 'AC-35967', 'AS-78034', 'HY-13808', 'E98982', 'A888343', 'J-006106', 'N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-7-[3-(piperidin-1-yl)propoxy]-2-[4-(propan-2-yl)-1,4-diazepan-1-yl]quinazolin-4-amine', 'A13195', 'UNC0631', 'UNC 0631', '1320288-19-4']	635.488674	4.155840000000005	positive	mcebio	pluskal_mce_1D2_B15_id
DJVYXMINSBMUHH-UHFFFAOYSA-N	DJVYXMINSBMUHH	c1nc(NC2CCC(N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1	c1nc(NC2CCC(N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1	AZ1495	['AZ1495', '2196204-23-4', 'IRAK4-IN-28', 'CHEMBL4064608', 'CHEMBL4094760', 'N-(trans-4-Morpholinocyclohexyl)-5-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'SCHEMBL21105720', 'SCHEMBL21106082', 'SCHEMBL23763239', 'SCHEMBL23860570', 'EX-A3726', 'BDBM50246763', 'BDBM50246769', 'AKOS040741189', 'MS-26358', 'HY-111101', 'CS-0034227', 'N-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '6R1', 'Irak4-in-3', 'AZ1495', 'AZ1495', '2196204-23-4']	385.247775	2.043459999999999	positive	mcebio	pluskal_mce_1D2_B15_id
NFZYDZXHKFHPGA-QQHDHSITSA-N	NFZYDZXHKFHPGA	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Ginsenoside Ro	"['Ginsenoside Ro', '34367-04-9', 'GINSENOSIDERO', 'Chikusetsusaponin V', 'ginsenoside-Ro', 'Chikusetsusaponin 5', 'OF1PLT74Q8', 'Chikusetsusaponin-V', 'UNII-OF1PLT74Q8', 'CHEBI:67981', '(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid', 'beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-', 'Ginsenoside R0', 'Saponin V', 'Hericiumsaponin S3', 'CHEMBL488317', 'SCHEMBL22761640', 'DTXSID401317177', 'HY-N0607', ""28-O-glucopyranosyl-3-O-glucopyranosyl-1''-2'-glucopyranosyloleanate"", 's9103', 'AKOS015893912', 'CCG-270592', 'CS-3828', 'AC-34669', 'AS-82743', 'G0586', 'C17543', 'Q-100416', 'Q27136466', '.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.)-28-(.BETA.-D-GLUCOPYRANOSYLOXY)-28-OXOOLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-', '6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid', 'Polysciasaponin P3; Chikusetsusaponin 5; Chikusetsusaponin V', 'Ginsenoside Ro', 'Ginsenoside Ro', '34367-04-9']"	956.49808	0.2328000000000087	negative	mcebio	pluskal_mce_1D2_B15_id
WRUWGLUCNBMGPS-UHFFFAOYSA-N	WRUWGLUCNBMGPS	CCn1cc(-c2cc(C(F)(F)F)ccc2)c2c(cc(C(N)=NC3CCS(=O)(=O)CC3)s2)c1=O	CCn1cc(-c2cc(C(F)(F)F)ccc2)c2c(cc(C(N)=NC3CCS(=O)(=O)CC3)s2)c1=O	I-BRD9	"['I-BRD9', '1714146-59-4', 'GSK602', ""N'-[1,1-Bis(Oxidanylidene)thian-4-Yl]-5-Ethyl-4-Oxidanylidene-7-[3-(Trifluoromethyl)phenyl]thieno[3,2-C]pyridine-2-Carboximidamide"", 'N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-5-ethyl-4-oxo-7-(3-(trifluoromethyl)phenyl)-4,5-dihydrothieno[3,2-c]pyridine-2-carboximidamide', 'CHEMBL3769507', 'H1B', 'compound 45 [PMID 25856009]', 'I-BRD9?', 'GTPL8397', 'I-BRD9 (GSK602)', 'SCHEMBL21259435', 'SCHEMBL21752089', 'WRUWGLUCNBMGPS-UHFFFAOYSA-N', 'BCP17832', 'EX-A1639', 'BDBM50147620', 'AKOS027423696', 'CCG-269672', 'CS-5587', 'I-BRD9, >=98% (HPLC)', 'SB19813', 'AC-36030', 'AS-16366', 'BP-25356', 'HY-18975', 'S7835', 'C73296', 'A901788', 'Q27078019', '5-Ethyl-4,5-dihydro-4-oxo-N-(tetrahydro-1,1-dioxido-2H-thiopyran-4-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide', ""N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide"", 'N-(1,1-dioxo-1lambda6-thian-4-yl)-5-ethyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-4H,5H-thieno[3,2-c]pyridine-2-carboximidamide', 'J3.601.426A', 'N-[(Tetrahydro-2H-thiopyran 1,1-dioxide)-4-yl]-4-oxo-5-ethyl-7-[3-(trifluoromethyl)phenyl]-4,5-dihydrothieno[3,2-c]pyridine-2-carboxamidine', 'I-BRD9', 'I-BRD9', '1714146-59-4']"	497.105468	4.033230000000002	both	mcebio	pluskal_mce_1D2_B15_id
GYWXTRVEUURNEW-TVDBPQCTSA-N	GYWXTRVEUURNEW	OCC1OC(n2cnc3c(NC4CCCC4O)ncnc32)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O	GR79236	['GR79236', '124555-18-6', 'N-((1S,trans)-2-Hydroxycyclopentyl)adenosine', 'GR 79236', 'GR-79236', 'GR 79236X', 'Q4H682B2VZ', 'CHEMBL2163568', 'N-((1S,2S)-2-Hydroxycyclopentyl)adenosine', 'Adenosine, N-[(1S,2S)-2-hydroxycyclopentyl]-', '(2R,3R,4S,5R)-2-(6-{[(1S,2S)-2-hydroxycyclopentyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Adenosine, N-(2-hydroxycyclopentyl)-, (1S-trans)-', 'N-[(1S,2S)-2-Hydroxycyclopentyl]adenosine', 'N-[(1S,trans)-2-hydroxycyclopentyl]adenosine', 'N-[(1S, trans)-2-Hydroxycyclopentyl]adenosine', 'ADENOSINE, N-((1S,2S)-2-HYDROXYCYCLOPENTYL)-', 'UNII-Q4H682B2VZ', 'gr79236x', 'GTPL3288', 'SCHEMBL2779184', 'CHEBI:92714', 'DTXSID10154427', 'GYWXTRVEUURNEW-TVDBPQCTSA-N', 'HMS3268O08', 'HMS3412N18', 'HMS3676N18', '(2R,3R,4S,5R)-2-[6-[[(1S,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'ZEA55518', 'BDBM50395126', 'MFCD00884605', 'AKOS024456878', 'CS-4965', 'HY-18978', 'MS-25429', 'N-[(1s,2s)-2-hydroxycyclopentyl adenosine', 'GR 79236X, >=99% (HPLC), solid', 'N-[(1S,2S)-2-hydroxy-cyclopentyl]-adenosne', 'J-523291', 'BRD-K40578143-001-01-8', 'Q27077849', 'GR79236', 'GR79236', '124555-18-6']	351.154269	-2.0459299999999985	both	mcebio	pluskal_mce_1D2_B15_id
GSNHKUDZZFZSJB-HLMSNRGBSA-N	GSNHKUDZZFZSJB	Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1	Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1	Maraviroc	['Maraviroc', '376348-65-1', 'Selzentry', 'Celsentri', 'UK-427857', 'UK-427,857', 'UK 427857', 'MD6P741W8A', 'CHEMBL256907', 'CHEMBL584744', 'MVC', 'CHEMBL1201187', 'DTXSID8048949', 'CHEBI:63608', '4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', 'NCGC00183109-02', '4,4-difluoro-N-((1S)-3-((1R,5S)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexane-1-carboxamide', '4,4-difluoro-N-[(1S)-3-[(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', '4,4-Difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide', 'Cyclohexanecarboxamide, 4,4-difluoro-N-((1S)-3-((3-exo)-3-(3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl)-8-azabicyclo(3.2.1)oct-8-yl)-1-phenylpropyl)-', 'Celsentri(TM)', 'Selzentry(TM)', '[3H]maraviroc', '2414315-81-2', '4,4-difluoro-N-((1S)-3-((1R,5S)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide', '4,4-Difluoro-N-((S)-3-((1R,3R,5S)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexane-1-carboxamide', '4,4-Difluoro-N-[(1s)-3-{(3-Exo)-3-[3-Methyl-5-(Propan-2-Yl)-4h-1,2,4-Triazol-4-Yl]-8-Azabicyclo[3.2.1]oct-8-Yl}-1-Phenylpropyl]cyclohexanecarboxamide', 'PRO 140 & Maraviroc', 'maravirocum', 'Maraviroc [INN:BAN:JAN]', 'UNII-MD6P741W8A', 'Rel-Maraviroc', 'HSDB 8021', 'Maraviroc, endo-', '4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide', 'Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-', 'UK-427,857 maraviroc (MVC)', 'MARAVIROC [INN]', 'MARAVIROC [JAN]', 'MARAVIROC [MI]', '[3H]UK 427,857', '[3H]UK-427,857', 'MARAVIROC [VANDF]', 'A3C7SRV8DV', 'MARAVIROC [MART.]', 'MARAVIROC [WHO-DD]', 'SCHEMBL51991', 'GTPL803', 'GTPL806', 'MARAVIROC [EMA EPAR]', 'Isopropyl, 4,4-difluoro-N-((1S)-3-{(1R,3s,5S)-3-(3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl)-8-azabicyclo(3.2.1)octan-8-yl}-1-phenylpropyl)cyclohexanecarboxamide', 'MLS006011960', 'SCHEMBL2177194', 'SCHEMBL4576508', 'MARAVIROC [ORANGE BOOK]', 'DTXCID5028875', 'Maraviroc, >=98% (HPLC)', 'EX-A200', 'CHEBI:184662', 'GSNHKUDZZFZSJB-HLMSNRGBSA-N', 'GSNHKUDZZFZSJB-QUMGSSFMSA-N', 'AMY12578', 'Tox21_113369', 'AC-558', 'BDBM50334986', 'BDBM50464147', 'BDBM50583789', 'MFCD13188530', 'AKOS025402143', 'AKOS032946723', 'AKOS032960315', 'CS-0366', 'DB04835', 'NCGC00183109-01', 'AS-75265', 'exo-4,4-Difluoro-N-[3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1(S)-phenylpropyl]cyclohexanecarboxamide', 'HY-13004', 'PRO 140 (Anti-CCR5 monoclonal antibody) & exo-4,4-Difluoro-N-[3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1(S)-phenylpropyl]cyclohexanecarboxamide', 'SMR004703532', 'CAS-376348-65-1', 'EN300-128501', 'EN300-7367238', 'EN300-22828861', 'Q421369', 'SR-01000942244', 'J-521678', 'SR-01000942244-1', 'BRD-A23284911-001-02-4', 'Z1614451557', '4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1S,5S)-3-(3-isopropyl-5-methyl-[1,2,4]triazol-4-yl)-8-aza-bicyclo[3.2.1]oct-8-yl]-1-phenyl-propyl}-amide', '4,4-difluoro-N-((1S)-3-(3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide', '4,4-difluoro-N-((S)-3-((1S,3S,5R)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide', '4,4-difluoro-N-((S)-3-(3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide', '4,4-difluoro-N-[(1S)-3-[(1R,3R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', '4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide', '4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', '4,4-Difluoro-N-[(1S)-3-[(1R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboximidic acid', '4,4-Difluoro-N-[(1S)-3-[(3-endo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide', '4,4-difluoro-N-{(1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexanecarboxamide', '4,4-diluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', 'Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-[(3-endo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-', 'Cyclohexanecarboxamide,4,4-difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-', 'MRV', '(non-labelled)Maraviroc-d6', '4,4-difluoro-N-((S)-3-((1S,3R,5R)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide', 'Maraviroc', 'Maraviroc', '376348-65-1']	513.327917	5.786790000000006	both	mcebio	pluskal_mce_1D2_B15_id
YRGPAXAVTDMKDK-UHFFFAOYSA-N	YRGPAXAVTDMKDK	O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12	O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12	Aldose reductase-IN-1	['Aldose reductase-IN-1', '1355612-71-3', 'Caficrestat', 'AT-001', 'Caficrestat [USAN]', 'E8I3O45DDU', '(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid', '2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid', '7,8-Dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)pyrazino(2,3-d)pyridazine-5-acetic acid', 'Pyrazino(2,3-d)pyridazine-5-acetic acid, 7,8-dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-', 'Pyrazino[2,3-d]pyridazine-5-acetic acid, 7,8-dihydro-8-oxo-7-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-', 'XXQ', 'CAFICRESTAT [INN]', 'UNII-E8I3O45DDU', 'SCHEMBL359604', 'AT 001 [WHO-DD]', 'CHEMBL4297455', 'YRGPAXAVTDMKDK-UHFFFAOYSA-N', 'AT001', 'EX-A4257', 'WHO 11609', 'AKOS030526447', 'CS-5128', 'DB15121', 'NCGC00484072-01', 'HY-18967', 'MS-27395', 'F85302', 'A927584', '2-(8-OXO-7-((5-(TRIFLUOROMETHYL)BENZO(D)THIAZOL-2-YL)METHYL)-7,8-DIHYDROPYRAZINO(2,3-D)PYRIDAZIN-5-YL) ACETIC ACID', '2-(8-Oxo-7-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid', 'Aldose reductase-IN-1', 'Aldose reductase-IN-1', '1355612-71-3']	421.045645	2.36932	positive	mcebio	pluskal_mce_1D2_B16_id
SPSNKQVUYDXOGY-UHFFFAOYSA-N	SPSNKQVUYDXOGY	O=C(CNc1cc(Cl)ccc1)NC1CCCN(c2c3cc[nH]c3ncn2)C1	O=C(CNc1cc(Cl)ccc1)NC1CCCN(c2c3cc[nH]c3ncn2)C1	BTK IN-1	['BTK IN-1', '1270014-40-8', '2-(3-chloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide', 'CHEMBL4303247', 'SNS062 analog', 'SCHEMBL1531443', 'SNS062 (BTK IN-1)', 'BCP20673', 'EX-A1539', 'VAC01440', 'BDBM50588021', 'AT24817', 'CS-7707', 'AC-35545', 'MS-26343', 'HY-101941', 'N-(1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-((3-chlorophenyl)amino)acetamide', 'BTK IN-1', 'BTK IN-1', '1270014-40-8']	384.146537	1.61876	positive	mcebio	pluskal_mce_1D2_B16_id
AJCDZIDKYKCOMZ-AATRIKPKSA-N	AJCDZIDKYKCOMZ	CN(C(=O)CNC(=O)C=Cc1cc(Cl)ccc1)C1CCS(=O)(=O)CC1	CN(C(=O)CNC(=O)/C=C/c1cc(Cl)ccc1)C1CCS(=O)(=O)CC1	ML264	['ML264', '1550008-55-3', '(E)-3-(3-chlorophenyl)-N-(2-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino)-2-oxoethyl)acrylamide', 'ML-264', 'CID-51003603', '2-Propenamide, 3-(3-chlorophenyl)-N-[2-[methyl(tetrahydro-1,1-dioxido-2H-thiopyran-4-yl)amino]-2-oxoethyl]-, (2E)-', 'C17H21ClN2O4S', 'MLS003874889', 'CHEMBL4462423', 'SCHEMBL15605936', 'SCHEMBL17045845', 'AJCDZIDKYKCOMZ-AATRIKPKSA-N', 'BCP17456', 'EX-A2341', 'NSC761184', 's8196', 'AKOS030526586', 'CCG-268467', 'CS-5628', 'NSC-761184', 'AC-35338', 'BS-15241', 'HY-19994', 'ML264, >=98% (HPLC)', 'SMR002531696', 'C72928', 'A921636', 'SR-03000002171', 'SR-03000002171-1', '(E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide', 'ML-264;ML 264;(E)-3-(3-chlorophenyl)-N-(2-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino)-2-oxoethyl)acrylamide', 'EC-000.2557', 'ML264', 'ML264', '1550008-55-3']	384.091056	1.45029	negative	mcebio	pluskal_mce_1D2_B16_id
RUOLFWZIFNQQGH-DEOSSOPVSA-N	RUOLFWZIFNQQGH	Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1	Cc1c(CNC(=O)N2CCC[C@H]2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1	Fedovapagon	['Fedovapagon', '347887-36-9', 'Fedovapagon [INN]', 'VX2GBO4I0V', '(S)-N2,N2-dimethyl-N1-(2-methyl-4-(2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)benzyl)pyrrolidine-1,2-dicarboxamide', 'VA-106483', 'CHEMBL518043', '(2S)-N2,N2-dimethyl-N1-((2-Methyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)phenyl)methyl)pyrrolidine-1,2-dicarboxamide', '1,2-Pyrrolidinedicarboxamide, N2,N2-dimethyl-N1-((2-methyl-4-((2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)methyl)-, (2S)-', 'UNII-VX2GBO4I0V', 'FEDOVAPAGON [WHO-DD]', 'SCHEMBL2547119', 'DTXSID40188331', 'XNA88736', 'BDBM50246575', 'AKOS040741722', 'DB11734', 'NCGC00386702-01', '(2S)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide', 'HY-14887', 'MS-28508', 'CS-0003613', 'NS00072275', 'E74592', 'Q27292062', '(2S)-N(sup 2),N(sup 2)-Dimethyl-N(sup 1)-((2-methyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)phenyl)methyl)pyrrolidine-1,2-dicarboxamide', '1-(2-Methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-ylcarbonyl)benzylcarbamoyl)-L-proline-N,N-dimethylamide', 'Fedovapagon', 'Fedovapagon', '347887-36-9']	462.263091	3.1408700000000014	positive	mcebio	pluskal_mce_1D2_B16_id
VMMKGVRPILDZML-UHFFFAOYSA-N	VMMKGVRPILDZML	COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1	COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1	AX-024	['AX-024', '1370544-73-2', '1-((4-(4-Fluorophenyl)-6-methoxy-2H-chromen-3-yl)methyl)pyrrolidine', '1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine', '1-{[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl}pyrrolidine', 'AX-024 free base', 'KB6W4N95QS', 'SCHEMBL903258', 'AX-024 (HCl)', 'CHEMBL4961479', 'GTPL11253', 'AX-24', 'AX024', 'BCP30051', 'EX-A2575', 'VEC54473', 'AX024;AX 024', '1-[[4-(4-Fluorophenyl)-6-methoxy-2H-1-benzopyran-3-yl]methyl]pyrrolidine', 'AT25068', 'CS-8052', 'AC-36153', 'MS-25174', 'HY-107390', 'Pyrrolidine, 1-[[4-(4-fluorophenyl)-6-methoxy-2H-1-benzopyran-3-yl]methyl]-', 'A16926', 'AX-024', 'AX-024', '1370544-73-2']	339.163457	3.090160000000002	positive	mcebio	pluskal_mce_1D2_B16_id
JRWROCIMSDXGOZ-UHFFFAOYSA-N	JRWROCIMSDXGOZ	CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1	CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1	Vercirnon	"['Vercirnon', '698394-73-9', 'Traficet-EN', 'CCX282-B', 'GSK-1605786', 'GSK1605786', 'CHEMBL2178578', 'CCX-282-B', '4-(2-((4-(tert-butyl)phenyl)sulfonamido)-5-chlorobenzoyl)pyridine 1-oxide', '4-tert-butyl-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide', 'Verecimon', 'BENZENESULFONAMIDE, N-(4-CHLORO-2-((1-OXIDO-4-PYRIDINYL)CARBONYL)PHENYL)-4-(1,1-DIMETHYLETHYL)-', 'Benzenesulfonamide, N-[4-chloro-2-[(1-oxido-4-pyridinyl)carbonyl]phenyl]-4-(1,1-dimethylethyl)-', 'VERCIRNON [INN]', 'VERCIRNON [USAN]', 'VERCIRNON [WHO-DD]', 'MWI54OUA12', 'SCHEMBL342225', 'CCX282', 'GTPL9046', 'DTXSID50220135', ""GSK'786"", 'JRWROCIMSDXGOZ-UHFFFAOYSA-N', 'YCB39473', 'BDBM50398334', 'CS-4963', 'DB15250', 'NCGC00485483-01', 'HY-15724', 'MS-28019', 'FT-0735140', 'F81794', 'A914682', 'Q27089138', '4-(2-(4-Tert-butylphenylsulfonamido)-5-chlorobenzoyl)pyridine 1-oxide', '4-tert-butyl-N-[4-chloro-2-(1-oxidoisonicotinoyl)phenyl]benzenesulfonamide', 'DA-22939', 'GSK-1605786;CCX282-B', 'GSK-1605786; CCX282-B; Traficet-EN', 'Vercirnon', 'Vercirnon', '698394-73-9']"	444.091056	3.649950000000002	both	mcebio	pluskal_mce_1D2_B16_id
BGGMLMAPVODXAU-UHFFFAOYSA-N	BGGMLMAPVODXAU	O=C(COCC(=O)Nc1c(C(=O)O)cc(Cl)cc1)Nc1cccc(-c2cocc2)c1	O=C(COCC(=O)Nc1c(C(=O)O)cc(Cl)cc1)Nc1cccc(-c2cocc2)c1	TM5441	['TM5441', '1190221-43-2', '5-chloro-2-(2-(2-((3-(furan-3-yl)phenyl)amino)-2-oxoethoxy)acetamido)benzoic acid', 'TM-5441', 'TM 5441', 'BGGMLMAPVODXAU-UHFFFAOYSA-N', '33S35WFR9H', 'SCHEMBL1016107', 'CHEMBL4204253', 'BCP30131', 'EX-A2553', 's6778', 'AKOS037648578', 'CS-6909', 'AC-32578', 'BS-14696', 'HY-101761', 'D80565', '5-chloro-2-([(2-([3-(furan-3-yl)phenyl]amino)-2-oxoethoxy)acetyl]amino)benzoic acid', '5-Chloro-2-(2-(2-(3-(furan-3-yl)phenylamino)-2-oxoethoxy)acetamido)benzoic acid', '5-Chloro-2-[[2-[2-[[3-(3-furanyl)phenyl]amino]-2-oxoethoxy]acetyl]amino]benzoic acid', '5-chloro-2-[[2-[2-[3-(furan-3-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoic acid', 'Benzoic acid, 5-chloro-2-[[2-[2-[[3-(3-furanyl)phenyl]amino]-2-oxoethoxy]acetyl]amino]-', 'TM5441', 'TM5441', '1190221-43-2']	428.077514	2.6960500000000005	both	mcebio	pluskal_mce_1D2_B16_id
HKIKAXXIWJHWLY-ZIIYPAMZSA-N	HKIKAXXIWJHWLY	CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1	CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1	Aloesin	['Aloesin', '30861-27-9', 'Aloe resin B', 'Aloeresin', 'Aloeresin B', 'Y27M69Y8ES', 'CHEMBL5172191', '4H-1-Benzopyran-4-one, 8-.beta.-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-', '4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-', 'Aloersin B', '7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', 'UNII-Y27M69Y8ES', 'NSC631262', 'NSC-631262', '2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one', 'NSC 631262', 'ALOESIN [INCI]', 'ALOESIN [MI]', 'CHEBI:2608', 'SCHEMBL6936841', 'DTXSID80184877', 'HY-N2460', 'BDBM50600326', 's9284', 'AKOS030632376', 'CCG-268585', '8-beta-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one', 'AC-34460', 'MS-26618', 'CS-0022690', 'C08994', 'C15539', 'J-018171', 'Q27105732', '2-acetonyl-8-beta-d-glucopyranosyl-7-hydroxy-5-methylchromone', 'Aloesin', 'Aloesin', '30861-27-9']	394.126382	-0.7016500000000001	both	mcebio	pluskal_mce_1D2_B16_id
WUWDLXZGHZSWQZ-WQLSENKSSA-N	WUWDLXZGHZSWQZ	Cc1cc(C)c(C=C2C(=O)Nc3ccccc23)[nH]1	Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1	Semaxanib	['Semaxanib', 'Semaxinib', 'SU5416', '204005-46-9', 'SU 5416', '194413-58-6', 'Semoxind', 'SU-5416', 'Semaxanib (SU5416)', '(Z)-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one', 'TSU 16', 'NSC-696819', 'VEGFR2 Kinase Inhibitor III', '(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one', '(Z)-SU 5416', '71IA9S35AJ', 'CHEMBL276711', '(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one', '3-(1-(3,5-Dimethyl-1H-pyrrol-2-yl)meth-(Z)-ylidene)-2-oxo-2,3-dihydroindole', 'NCGC00094381-03', '3-((Z)-(3,5-Dimethylpyrrol-2-yl)methylene)-2-indolinone', 'SU005416', 'DTXCID9021132', '3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one', 'Semaxnib', 'Sugen 5416', '2H-Indol-2-one, 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]-1,3-dihydro-', '3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one', '(3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-2,3-DIHYDRO-1H-INDOL-2-ONE', 'Semaxanib [INN]', 'SMR000568416', 'VEGF Receptor 2 Kinase Inhibitor III', 'TSU-16', 'CAS-204005-46-9', 'SR-01000076044', 'Semaxanib (USAN/INN)', 'Semaxanib [USAN:INN]', 'DTXSID1041132', 'methylene]-2H-indol-2-one', 'UNII-71IA9S35AJ', 'Romiplate', 'Z-Semaxanib', '(3Z)-3-((3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE)-1,3-DIHYDRO-2H-INDOL-2-ONE', '(Z)-Semaxanib', '(Z)-Semaxinib', '1,3-Dihydro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]-2H-indol-2-one', '3-(2,4-dimethylpyrrol-5-yl)methylidene-indolin-2-one', 'NSC 696819', '2x2m', 'Semaxanib(SU5416)', 'Semaxanib; SU5416', 'SEMAXANIB [USAN]', 'SEMAXANIB [MART.]', 'H-Indol-2-one, 3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-1,3-dihydro-', 'S 8442', 'SCHEMBL8190', 'SEMAXANIB [WHO-DD]', 'Lopac0_001110', 'SCHEMBL19571', '1,3-Dihydro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)', 'MLS001074896', 'MLS001332519', 'MLS001332520', '(E)-3-((3,5-Dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one', 'BDBM4810', 'GTPL5056', '3-[(2,4-dimethylpyrrol-5-yl)methylidenyl]indolin-2-one', 'CHEBI:91083', 'cid_5329098', '3-[(2,4-dimethylpyrrol-5-yl)methylidenyl]-indolin-2-one', '(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one', 'SIBNPBQTUXWRMZ-ZSOIEALJSA-N', 'WUWDLXZGHZSWQZ-WQLSENKSSA-N', 'BDBM497339', 'DTXSID801025708', 'HMS2234L12', 'HMS3229O13', 'HMS3263M22', 'HMS3268J13', 'HMS3413H10', 'HMS3648O12', 'HMS3677H10', '(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]indolin-2-one', 'AMY10847', 'BCP06068', 'EX-A2158', 'Tox21 111271', 'Tox21_111271', 'Tox21_501110', 'HSCI1_000303', 'MFCD01940922', 'NSC696819', 's2845', 'SU5146', 'AKOS015994557', 'AKOS040744647', 'Tox21_111271_1', 'CCG-205186', 'CS-1225', 'DB06436', 'ES-0010', 'LP01110', 'SDCCGSBI-0051079.P003', 'US11001595, Compound SU5416', 'NCGC00094381-01', 'NCGC00094381-02', 'NCGC00094381-04', 'NCGC00094381-05', 'NCGC00094381-06', 'NCGC00094381-19', 'NCGC00261795-01', 'AC-35250', 'HY-10374', 'EU-0101110', 'NS00070556', 'SW219791-1', 'D05819', 'N11132', 'A857052', 'A899499', '2H-Indol-2-one,5-dimethyl-2-pyrrolyl)methylene]-', 'J-013281', 'Q7449140', 'SR-01000076044-2', 'SR-01000076044-8', 'BRD-K63504947-001-05-5', '3-[(2,4-Dimethylpyrrol-5-yl)methylidenyl]-2-indolinon', '3-[(2,4-dimethylpyrrol-5-yl)methylidenyl]-2-indolinone', 'Semaxanib, Semoxind, TSU-16, NSC-696819, SU-5416', '3-[(3,5-Dimethyl-2H-pyrrol-2-ylidene)methyl]-1H-indol-2-ol', '3-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylene]-1,3-dihydro- 2H-indol-2-one', '3-[(3,5-dimethyl-1h-pyrrol-2-yl)methylene]-1,3-dihydro-2h-indol-2-one', '(3Z)-3-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylene]-1,3-dihydro-2H-indol-2-one', '2H-Indol-2-one, 3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-1,3-dihydro-, (3Z)-', '2H-Indol-2-one, 3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-1,3-dihydro-, (Z)-', '2H-Indol-2-one, 3-(3,5-dimethyl-1H-pyrrol-2-yl)methylene)- 1,3-dihydro-, (Z)-', '2H-INDOL-2-ONE, 3-(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLENE)- 1,3-DIHYDRO-,(Z)-', '2H-Indol-2-one,3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]-1,3-dihydro-, (3Z)-', '3-[1-(3,5-dimethyl-1h-pyrrol-2-yl)-meth-(z)-ylidene]-2-oxo-2,3-dihydro-indole', 'MFCD09763655', 'Semaxanib', 'Semaxinib', '204005-46-9']	238.110613	2.5247900000000003	positive	mcebio	pluskal_mce_1D2_B16_id
LPCWHNSRTRBKBO-UHFFFAOYSA-N	LPCWHNSRTRBKBO	C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12	C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12	Rbin-1	['Rbin-1', '328023-11-6', 'Ribozinoindole-1', '3-((2-methylallyl)thio)-5H-[1,2,4]triazino[5,6-b]indole', '3-(2-methylprop-2-enylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole', '3-[(2-methylprop-2-en-1-yl)sulfanyl]-5H-[1,2,4]triazino[5,6-b]indole', 'Cambridge id 6586001', 'Oprea1_055307', 'Oprea1_424450', 'IFLab1_004445', 'CHEMBL5189862', 'SCHEMBL19933072', 'CHEBI:142676', 'DTXSID101174134', 'HMS1424K01', 'EX-A2521', '3-[(2-methyl-2-propenyl)sulfanyl]-5H-[1,2,4]triazino[5,6-b]indole', 's8376', 'AKOS001040674', 'CCG-107541', 'CS-6068', 'IDI1_010200', 'AC-33041', 'BS-16522', 'HY-100816', 'C74669', 'AB00111085-01', 'EN300-1709005', 'A913032', 'SR-01000446792', 'SR-01000446792-1', 'Z54360651', '3-(2-Methylallylthio)-5H-[1,2,4]triazino[5,6-b]indole', '3-[(2-Methyl-2-propen-1-yl)thio]-5H-1,2,4-triazino[5,6-b]indole', '3-[(2-methylprop-2-en-1-yl)thio]-5H-[1,2,4]triazino[5,6-b]indole', 'Ribozinoindole', 'STK943815', 'J3.620.251C', '2-methylallyl (5H-[1,2,4]triazino[5,6-b]indol-3-yl) sulfide', 'Rbin-1', 'Rbin-1', '328023-11-6']	256.078267	2.2094500000000004	both	mcebio	pluskal_mce_1D2_B16_id
JNYHQYRTYFSMSQ-UHFFFAOYSA-N	JNYHQYRTYFSMSQ	CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NC)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12	CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NC)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12	HJB97	['HJB97', '2093391-24-1', 'HJB-97', 'CHEMBL4228445', 'CID 135397673', '4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-N-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide', 'BDBM50459819', 'AKOS040741836', 'MS-29292', 'HY-112429', 'CS-0046045', '4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-N-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide', 'A16872', 'HJB97', 'HJB97', '2093391-24-1']	500.228437	1.90921	both	mcebio	pluskal_mce_1D2_B17_id
LHGUZCKPFXXVPV-UHFFFAOYSA-N	LHGUZCKPFXXVPV	CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1	CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1	CPI-169 racemate	['CPI-169 racemate', '1450655-76-1', 'CPI-169', 'CPI169', 'CPI-169 (racemate)', 'CPI 169', '1-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide', '1802175-07-0', '1-(1-(1-(Ethylsulfonyl)piperidin-4-yl)ethyl)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1H-indole-3-carboxamide', '1-{1-[1-(ethanesulfonyl)piperidin-4-yl]ethyl}-N-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2-methyl-1H-indole-3-carboxamide', 'CHEMBL4576375', 'SCHEMBL16381397', 'SCHEMBL18936786', 'SCHEMBL19554389', 'CHEBI:124923', 'DTXSID101101440', '1-[(1R)-1-[1-(ethanesulfonyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2-methyl-1H-indole-3-carboxamide', 'BCP12650', 'NSC782310', 'AKOS025404936', 'CS-3137', 'NSC-782310', 'SB19346', 'AC-35513', 'AS-77607', 'HY-15956', 'FT-0700206', 'Q27215235', '(R,Z)-1-(1-(1-(ethylsulfonyl)piperidin-4-yl)ethyl)-N-((2-hydroxy-4-methoxy-6-methylpyridin-3-yl)methyl)-2-methyl-1H-indole-3-carbimidic acid', '1-[1-(1-ethylsulfonyl-4-piperidinyl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-indolecarboxamide', 'N-[(1,2-Dihydro-4-methoxy-6-methyl-2-oxo-3-pyridinyl)methyl]-1-[1-[1-(ethylsulfonyl)-4-piperidinyl]ethyl]-2-methyl-1H-indole-3-carboxamide', 'CPI 169 R-enantiomer', 'CPI-169 racemate', 'CPI-169', '1802175-07-0']	528.240641	3.2979600000000016	both	mcebio	pluskal_mce_1D2_B17_id
QTOZBSNPDCWHPV-UHFFFAOYSA-N	QTOZBSNPDCWHPV	CCNC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(-c4ccccc4)nc(OC)c3C=O)cc2)cc(CC(C)C)s1	CCNC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(-c4ccccc4)nc(OC)c3C=O)cc2)cc(CC(C)C)s1	304462-19-9	['304462-19-9', 'AVE 0991', 'AVE0991', 'AVE-0991', 'N-(ETHYLCARBAMOYL)-3-(4-((5-FORMYL-4-METHOXY-2-PHENYL-1H-IMIDAZOL-1-YL)METHYL)PHENYL)-5-ISOBUTYLTHIOPHENE-2-SULFONAMIDE', '68JR6NCI7I', '2-Thiophenesulfonamide, N-((ethylamino)carbonyl)-3-(4-((5-formyl-4-methoxy-2-phenyl-1H-imidazol-1-yl)methyl)phenyl)-5-(2-methylpropyl)-', 'CHEMBL4303593', '3-ethyl-1-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea', 'UNII-68JR6NCI7I', 'CID 9851724', 'GTPL5579', 'SCHEMBL15045765', 'DTXSID50184526', 'BCP11067', 'EX-A2901', 'BDBM50514584', 'FD5038', 'MFCD27992063', 'AKOS027338221', 'CS-1752', '1-ethyl-3-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea', 'AS-55939', 'HY-15778', 'A820377', 'Q27074634', '1-ethyl-3-[[3-[4-[(5-formyl-4-methoxy-2-phenyl-1-imidazolyl)methyl]phenyl]-5-(2-methylpropyl)-2-thiophenyl]sulfonyl]urea', '1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea', '304462-19-9', 'AVE 0991', '304462-19-9']	580.181412	3.8597100000000033	both	mcebio	pluskal_mce_1D2_B17_id
VMEDTSNKTYMQLG-UHFFFAOYSA-N	VMEDTSNKTYMQLG	O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O	O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O	Mcl1-IN-1	['Mcl1-IN-1', '713492-66-1', '2-[2-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenoxy]acetic acid', 'MLS000862532', 'CHEMBL1468800', 'SMR000300572', '{2-[(5-chloro-8-hydroxy-7-quinolinyl)(2-pyridinylamino)methyl]phenoxy}acetic acid', 'SCHEMBL23847653', 'BDBM50381', 'cid_2966040', 'HMS2570B03', 'AMY42173', 'EX-A4907', 'AKOS000359569', 'AKOS030259896', 'CS-3183', 'HY-16669', 'MS-27808', 'A917991', 'SR-01000286901', 'SR-01000286901-1', '2-[2-[(5-Chloro-8-hydroxy-7-quinolinyl)(2-pyridinylamino)methyl]phenoxy]acetic acid', '2-[2-[(5-chloro-8-hydroxy-7-quinolinyl)-(2-pyridinylamino)methyl]phenoxy]acetic acid', '2-[2-[(5-chloro-8-hydroxy-7-quinolyl)-(2-pyridylamino)methyl]phenoxy]acetic acid', '2-[2-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)-(pyridin-2-ylamino)methyl]phenoxy]ethanoic acid', 'Mcl1-IN-1', 'Mcl1-IN-1', '713492-66-1']	435.098584	2.810430000000001	both	mcebio	pluskal_mce_1D2_B17_id
PCHKPVIQAHNQLW-AWEZNQCLSA-N	PCHKPVIQAHNQLW	NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12	1038915-58-0	['1038915-58-0', 'Niraparib R-enantiomer', 'MK-4827 (R-enantiomer)', 'Niraparib (R-enantiomer)', '(R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide', '2-[4-[(3R)-piperidin-3-yl]phenyl]indazole-7-carboxamide', 'CHEMBL1097260', '2-{4-[(3r)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide', '2-[4-(3R)-3-piperidinylphenyl]-2H-indazole-7-carboxamide', 'ent-niraparib', 'MK-4827 R-enantiomer', 'MK 4827 (R-enantiomer)', 'SCHEMBL1422151', 'CHEBI:177299', 'DTXSID801201233', 'EX-A2878', 'BDBM50316225', 'HY-10619D', 'MFCD28385806', 'AKOS030621516', 'MS-24737', 'A930243', '1038915-58-0', 'Niraparib (R-enantiomer)', '1038915-58-0']	320.163711	1.8635500000000005	positive	mcebio	pluskal_mce_1D2_B17_id
KEZLDSPIRVZOKZ-AUWJEWJLSA-N	KEZLDSPIRVZOKZ	O=C1C(=Cc2ccc(O)cc2)Oc2c1ccc(O)c2	O=C1/C(=C/c2ccc(O)cc2)Oc2c1ccc(O)c2	Hispidol	"['Hispidol', '5786-54-9', '(Z)-Hispidol', ""6,4''-DIHYDROXYAURONE"", ""4',6-Dihydroxyaurone"", '(2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3-one', ""(Z)-4',6-Dihydroxyaurone"", 'CHEBI:5731', 'CHEMBL426110', 'CS1235I0WT', 'Isoliquiritigenin metabolite M6', 'NSC356828', 'NSC-356828', '(Z)-6-Hydroxy-2-(4-hydroxybenzylidene)benzofuran-3(2H)-one', '2-((4-Hydroxyphenyl)methylidene)-6-oxidanyl-1-benzofuran-3-one', '(2Z)-6-Hydroxy-2-((4-hydroxyphenyl)methylene)-3(2H)-benzofuranone', '3(2H)-Benzofuranone, 6-hydroxy-2-((4-hydroxyphenyl)methylene)-, (2Z)-', '(2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one', '3(2H)-Benzofuranone, 6-hydroxy-2-[(4-hydroxyphenyl)methylene]-, (2Z)-', 'ZE-Hispidol', '92439-14-0', ""6,4' -dihydroxy aurone"", 'UNII-CS1235I0WT', 'SCHEMBL5707753', 'KEZLDSPIRVZOKZ-AUWJEWJLSA-N', 'BDBM50180260', 'NSC814362', 'AKOS001354021', 'CS-7503', 'NSC 356828', 'NSC-814362', 'MS-23577', 'HY-102040', 'C08644', 'AB00767717-01', 'Benzofuran-6-ol-3-one, 2-[4-hydroxybenzylidene]-', 'Q27106875', ""2-(4''-Hydroxybenzylidene)-6-hydroxybenzofuran-3(2H)-one"", '(2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylene]benzofuran-3-one', '(Z)-2-(4-hydroxybenzylidene)-6-hydroxybenzofuran-3(2H)-one', '(2Z)-6-Hydroxy-2-(4-hydroxybenzylidene)-1-benzofuran-3(2H)-one #', '(2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one', 'Hispidol', 'Hispidol', '5786-54-9']"	254.057909	1.21735	both	mcebio	pluskal_mce_1D2_B17_id
NTRMVYTYDOLCRU-DLBZAZTESA-N	NTRMVYTYDOLCRU	Cn1cc(C(=O)Nc2ccc(C3CC3NCC3CC3)cc2)cn1	Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1	CHEMBL5029010	['CHEMBL5029010', 'N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide', '1422620-34-5', 'SCHEMBL15939407', 'DTXSID401111064', 'BDBM50590442', '1H-Pyrazole-4-carboxamide, N-[4-[(1R,2S)-2-[(cyclopropylmethyl)amino]cyclopropyl]phenyl]-1-methyl-, rel-', '1422535-52-1', 'T-3775440 hydrochloride', 'T-3775440 HCl', 'CHEMBL4875015', '1422535-52-1 (HCl)', 'N-(4-((1S,2R)-2-((Cyclopropylmethyl)amino)cyclopropyl)phenyl)-1-methyl-1H-pyrazole-4-carboxamide hydrochloride', 'T 3775440 hydrochloride', 'SCHEMBL15789532', 'EX-A4016', 'BDBM50568523', 'AC-36453', 'BT168491', 'MS-25335', 'HY-103085', 'CS-0023825', 'S8438', 'N-(4-{trans-2-[(cyclopropylmethyl)amino]cyclopropyl}phenyl)-1-methyl-1H-pyrazole-4-carboxamide hydrochloride', 'N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide;hydrochloride', 'CHEMBL5029010', 'T-3775440 hydrochloride', '1422535-52-1']	310.179361	2.03787	positive	mcebio	pluskal_mce_1D2_B17_id
FUXVKZWTXQUGMW-FQEVSTJZSA-N	FUXVKZWTXQUGMW	CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O	9-Aminocamptothecin	"['9-Aminocamptothecin', '91421-43-1', 'aminocamptothecin', '9-Amino-camptothecin', '9-Amino-cpt', '9-AMINO-20(S)-CAMPTOTHECIN', '9-Amino-20-(S)-camptothecin', 'NSC-603071', '9-amino camptothecin', 'NSC603071', ""(S)-10-Amino-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", '5MB77ICE2Q', 'CHEMBL274070', 'CHEBI:80755', ""(S)-10-Amino-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]-indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'Camptothecin, 9-amino-', '(19S)-8-amino-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', ""(S)-10-amino-4-ethyl-4-hydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione"", ""10-amino-4(s)-4-ethyl-4-hydroxy-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4h,12h)-dione"", ""10-Amino-4(S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'MLS002702905', 'UNII-5MB77ICE2Q', 'NSC 603071', 'IDEC-132', 'MFCD00909855', 'NSC-629971', '9-aminocamptothecan', '9-NH2-Camptothecin', '9-amino-2(S)-camptothecin', 'SCHEMBL26578', ""(S)-10-Amino-4-ethyl-4-hydroxy-1H-pyrano(3;,4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", 'cid_72402', 'MLS000728575', '9-AMINOCAMPTOTHECIN [MI]', 'DTXSID10873202', 'FUXVKZWTXQUGMW-FQEVSTJZSA-N', 'HMS2220K11', 'HMS3339H11', 'HMS3749C03', '10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', 'BCP09002', 'EX-A4335', '9-amino-CPT (9-Aminocamptothecin)', 'BDBM50008936', 's2653', '9-AMINOCAMPTOTHECIN [WHO-DD]', 'AKOS015896595', 'CS-7784', 'DB12515', 'NCGC00247552-01', ""1H-Pyrano(3;,4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 10-amino-4-ethyl-4-hydroxy-, (S)-"", 'AC-33991', 'AS-14292', 'NCI60_004578', 'SMR000445687', '9-amino-CPT;9-amino-20(S)-camptothecin', 'HY-100309', 'NS00072207', 'F11420', 'A843867', 'J-504140', 'BRD-K09291936-001-07-5', 'Q27149808', '(S)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 10-AMINO-4-ETHYL-4-HYDROXY-, (4S)-"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,4-ethyl-4-hydroxy-9-nitro-"", ""1H-Pyrano[3',7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-amino-4-ethyl-4-hydroxy-, (S)-"", '9-Aminocamptothecin', '9-amino-CPT', '91421-43-1']"	363.121906	1.20851	positive	mcebio	pluskal_mce_1D2_B17_id
YDOAWJHYHGBQFI-QHCPKHFHSA-N	YDOAWJHYHGBQFI	NC(CCl)=NCCCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1	NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1	BB-Cl-Amidine	"['BB-Cl-Amidine', '1802637-39-3', 'CHEMBL4204476', 'N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide', ""(S)-N-(1-(1H-benzo[d]imidazol-2-yl)-4-(2-chloroacetimidamido)butyl)-[1,1'-biphenyl]-4-carboxamide"", 'SCHEMBL18730597', 'BCP30300', 'EX-A2783', 'BDBM50450898', 'ZB1502', 'AKOS037649026', 'AC-36266', 'BS-16292', 'HY-111347', 'CS-0039248', 'D80751', 'BB-Cl-Amidine (hydrochloride)', 'HY-111347A', 'MS-29218', 'CS-0094488', 'BB-Cl-Amidine hydrochloride (1802637-39-3 free base)', '2436747-41-8', 'BB-Cl-Amidine', 'BB-Cl-Amidine (hydrochloride)', None]"	459.182588	4.159340000000003	both	mcebio	pluskal_mce_1D2_B17_id
IYBURCQQEUNLDL-UHFFFAOYSA-N	IYBURCQQEUNLDL	O=C(NO)c1cnc(NC2(c3cc(F)ccc3)CCCCC2)nc1	O=C(NO)c1cnc(NC2(c3cc(F)ccc3)CCCCC2)nc1	ACY-775	['ACY-775', '1375466-18-4', '2-((1-(3-fluorophenyl)cyclohexyl)amino)-N-hydroxypyrimidine-5-carboxamide', '2-[1-(3-Fluoro-phenyl)-cyclohexylamino]-pyrimidine-5-carboxylic acid hydroxyamide', '2-[[1-(3-fluorophenyl)cyclohexyl]amino]-N-hydroxypyrimidine-5-carboxamide', 'SCHEMBL4729593', 'CHEMBL3655978', 'IYBURCQQEUNLDL-UHFFFAOYSA-N', 'ACY 775; ACY775', 'BDBM139323', 'BCP30179', 'EX-A1090', 'MFCD30533691', 'ZB1505', 'CS-7689', 'AC-36278', 'BA168231', 'HY-19328', 'MS-24964', 'S0864', 'E74465', 'US8614223, 101', 'ACY-775', 'ACY-775', '1375466-18-4']	330.149204	2.5161700000000007	both	mcebio	pluskal_mce_1D2_B17_id
UHWNJFZTYJNBAN-HYXXSBGTSA-N	UHWNJFZTYJNBAN	CC(=O)N1c2c(cc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)NC(C(=O)N4CC(O)CC4C(=O)NCc4ccc(-c5c(C)ncs5)cc4)C(C)(C)C)cc3)cc2)C(Nc2ccc(Cl)cc2)CC1C	CC(=O)N1c2c(cc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5c(C)ncs5)cc4)C(C)(C)C)cc3)cc2)[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C	MZP-55	['MZP-55', '2010159-48-3', 'CHEMBL4226376', '(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', 'SCHEMBL18076334', 'BDBM50459881', 'AKOS037653403', 'HY-112377', 'CS-0045308', '(2S, 4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[4-[(2S, 4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3, 4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3, 3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1, 3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', '(2S,4R)-1-((S)-1-(4-((2S,4R)-1-acetyl-4-((4-chlorophenyl)amino)-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)phenyl)-18-(tert-butyl)-1,16-dioxo-5,8,11,14-tetraoxa-2,17-diazanonadecan-19-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', 'MZP-55', 'MZP-55', '2010159-48-3']	1079.45934	5.602420000000011	both	mcebio	pluskal_mce_1D2_B18_id
WPOQMAOEKAQHGN-UHFFFAOYSA-N	WPOQMAOEKAQHGN	CCN1C(=CC=Cc2[n+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3o2)Oc2ccccc21	CCN1/C(=C/C=C/c2[n+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3o2)Oc2ccccc21	CY2-SE	['CY2-SE', '186205-33-4', '(2,5-dioxopyrrolidin-1-yl) 6-[2-[(E,3Z)-3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoate;iodide', '2-((1E,3E)-3-(3-(6-((2,5-dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)benzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)-3-ethylbenzo[d]oxazol-3-ium iodide', 'Cy2-SE iodide', 'MFCD29472246', 'MS-30932', 'A900613', 'Cy2-SE (iodine)', 'HY-D0826', 'CS-5028', '2-(3-(3-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)benzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)-3-ethylbenzo[d]oxazol-3-ium iodide', 'Cyanine2 Succinimidyl Ester (iodine)', 'CY2-SE', 'Cy2-SE (iodine)', '186205-33-4']	516.212912	3.335250000000002	positive	mcebio	pluskal_mce_1D2_B18_id
JGQPZPLJOBHHBK-UFXYQILXSA-N	JGQPZPLJOBHHBK	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1	dBET6	['dBET6', '1950634-92-0', '2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(8-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)octyl)-acetamide', '2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(8-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)octyl)acetamide', 'dbet-6', 'dBET 6', 'CHEMBL4303781', 'SCHEMBL17859031', 'yl)oxy)acetamido)octyl)acetamide', 'GTPL10534', 'CHEBI:189651', 'BDBM511598', 'DTXSID901022545', '2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2- f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(8-(2-((2-(2,6- dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4- yl)oxy)acetamido)octyl)acetamide', 'EX-A3094', 'US11059801, Compound dBET6', 's8762', 'AKOS037653363', 'AT14156', 'AC-35571', 'BD177448', 'BP-28374', 'HY-112588', 'CS-0047679', 'dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-', 'A935629', 'EN300-23308290', '2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-', 'f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(8-(2-((2-(2,6-', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]acetamide', '6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-N-[8-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-2,3,9-trimethyl-, (6S)-', 'N-(8-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,2,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}octyl)-2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}acetamide', 'N-(8-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}octyl)-2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}acetamide', 'dBET6', 'dBET6', '1950634-92-0']	840.282044	4.152760000000003	both	mcebio	pluskal_mce_1D2_B18_id
FYSWLIFIYIVHPI-DDWISSAJSA-N	FYSWLIFIYIVHPI	CC(=O)N1c2c(cc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)NC(C(=O)N4CC(O)CC4C(=O)NCc4ccc(-c5c(C)ncs5)cc4)C(C)(C)C)cc3)cc2)C(Nc2ccc(Cl)cc2)CC1C	CC(=O)N1c2c(cc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5c(C)ncs5)cc4)C(C)(C)C)cc3)cc2)[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C	MZP-54	['MZP-54', '2010159-47-2', 'CHEMBL4229193', '(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', '(2S,4R)-1-((S)-1-(4-((2S,4R)-1-Acetyl-4-((4-chlorophenyl)amino)-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)phenyl)-15-(tert-butyl)-1,13-dioxo-5,8,11-trioxa-2,14-diazahexadecan-16-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', 'SCHEMBL18090252', 'GLXC-25635', 'BDBM50459876', 'AKOS037653371', 'HY-112376', 'CS-0045307', 'EN300-22955193', '(2S, 4R)-1-[(2S)-2-[[2-[2-[2-[2-[[4-[(2S, 4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3, 4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3, 3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1, 3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', '(2S,4R)-1-[(2S)-2-[2-(2-{2-[2-({4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]phenyl}formamido)ethoxy]ethoxy}ethoxy)acetamido]-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide', 'MZP-54', 'MZP-54', '2010159-47-2']	1035.433125	5.585820000000011	both	mcebio	pluskal_mce_1D2_B18_id
CQCWHSDMJBAGDC-UHFFFAOYSA-N	CQCWHSDMJBAGDC	CNC(=O)N1CCc2c(C1)c(N1CCCc3cc(-c4cn(C)nc4)c(C(F)F)cc31)nn2C1CCOCC1	CNC(=O)N1CCc2c(C1)c(N1CCCc3cc(-c4cn(C)nc4)c(C(F)F)cc31)nn2C1CCOCC1	GNE-781	['GNE-781', '1936422-33-1', '3-(7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide', 'CHEMBL4097025', '3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide', '3-(7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4- dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H- pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3- c]pyridine-5-carboxamide', '3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-1-yl]-N-methyl-1-(oxan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide', '3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-tetrahydropyran-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide', 'GNE 781', '9U4', 'c]pyridine-5-carboxamide', 'SCHEMBL21240874', 'CQCWHSDMJBAGDC-UHFFFAOYSA-N', 'GNE 781; GNE781', 'BCP29560', 'EX-A8317', 'GNE-781?', 'BDBM50269847', 's8665', 'AKOS040741802', 'AT24127', 'BG166815', 'MS-29733', 'HY-108696', 'CS-0030034', 'A935910', 'pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-', 'dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-', '3-(7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-', '3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide', 'GNE-781', 'GNE-781', '1936422-33-1']	525.26638	2.9944200000000016	both	mcebio	pluskal_mce_1D2_B18_id
AAAQFGUYHFJNHI-GOSISDBHSA-N	AAAQFGUYHFJNHI	CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12	CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12	GSK 525768A	['GSK 525768A', '1260530-25-3', '2-[(4R)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide', 'GSK525762A(Molibresib I-BET762)', 'GSK525768A', 'CHEMBL2153435', 'SCHEMBL12966358', 'DTXSID50680634', 'BCP14256', '(-)-I-BET762', 'HY-13032A', 'AKOS030526367', 'CS-1255', 'GSK-525768', 'NCGC00345173-01', 'NCGC00345173-02', 'MS-27448', 'F84916', 'A908752', '(4R)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide', '(S)-2-(6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-benzo-[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-N-ethylacetamide', 'A14134', 'GSK 525768A', 'GSK 525768A', '1260530-25-3']	423.146203	2.784760000000001	both	mcebio	pluskal_mce_1D2_B18_id
SFMJNHNUOVADRW-UHFFFAOYSA-N	SFMJNHNUOVADRW	C=CC(=O)Nc1c(C)ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)c1	C=CC(=O)Nc1c(C)ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)c1	BMX-IN-1	['BMX-IN-1', '1431525-23-3', 'BMX kinase inhibitor', 'N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide', 'GTPL9269', 'CHEMBL4091991', 'SCHEMBL17052523', 'BDBM102620', 'HMS3674E03', 'BCP30306', 'EX-A6712', 'AKOS030526521', 'CS-1295', 'NCGC00378865-01', 'HY-80002', 'MS-29712', 'BMX-IN1; BMX-IN 1;BMX kinase inhibitor', 'Example 1-14 [ WO2014063054]', 'F84920', 'A908283', 'Q27075397', 'N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,', 'N-(2-methyl-5-(9-(4-(methylsulfonamido)phenyl)-2-oxobenzo[h][1,6]naphthyridin-1(2H)-yl)phenyl)acrylamide', 'N-[2-Methyl-5-[9-[4-[(methylsulfonyl)amino]phenyl]-2-oxobenzo[h]-1,6-naphthyridin-1(2H)-yl]phenyl]-2-propenamide', 'BMX-IN-1', 'BMX-IN-1', '1431525-23-3']	524.151826	3.667410000000002	both	mcebio	pluskal_mce_1D2_B18_id
SSWIQIUOBLUKHT-VQTJNVASSA-N	SSWIQIUOBLUKHT	CN1CCN(c2ccc(C(=O)Nc3ccc(C4CC4N)cc3)cc2)CC1	CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1	DDP38003 trihydrochloride	['DDP38003 trihydrochloride', 'CHEMBL3782109', 'SCHEMBL17287393', 'NSC799644', 'NSC-799644', 'DDP-38003 (trihydrochloride)', 'DDP-38003 trihydrochloride', 'HY-19612B', 'MS-28427', 'N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride', 'DDP38003 trihydrochloride', 'DDP-38003 (trihydrochloride)', None]	350.210661	1.6346599999999996	positive	mcebio	pluskal_mce_1D2_B18_id
DAPNMIADTFAXEG-UHFFFAOYSA-N	DAPNMIADTFAXEG	NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO	NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO	IDO-IN-3	"['IDO-IN-3', '2070018-30-1', 'CHEMBL4099627', ""4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", 'SCHEMBL20090679', 'VHD01830', 'BDBM50233432', 'AKOS040733426', 'CS-4600', 'HY-16987', 'MS-25652', 'F85223', ""4-[(2-aminoethyl)amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", '4-[(2-aminoethyl)amino]-Na?(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide', 'IDO-IN-3', 'IDO-IN-3', '2070018-30-1']"	358.018914	0.5829700000000009	negative	mcebio	pluskal_mce_1D2_B18_id
CUJLWYCUPPPASA-NRFANRHFSA-N	CUJLWYCUPPPASA	CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)NC2CCCN(C)C2)C1	CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1	TPOP146	['TPOP146', '2018300-62-2', 'CHEMBL3927642', '7-(3,5-Dimethoxyphenyl)-N-[(3s)-1-Methylpiperidin-3-Yl]-4-Propanoyl-2,3,4,5-Tetrahydro-1,4-Benzoxazepine-9-Carboxamide', '(S)-7-(3,5-Dimethoxyphenyl)-N-(1-methylpiperidin-3-yl)-4-propionyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepine-9-carboxamide', '7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide', 'TPOP-146', 'BDBM50198751', 'AKOS032946296', 'CS-6479', 'MS-28953', 'HY-100697', '6F9', 'TPOP146', 'TPOP146', '2018300-62-2']	481.257671	1.4491300000000005	positive	mcebio	pluskal_mce_1D2_B18_id
UNMWMPXUIXEQJZ-UHFFFAOYSA-N	UNMWMPXUIXEQJZ	CC(C)(C)[Si](C)(C)Oc1cc2c(cc1)oc(=O)c1c2CCCN1	CC(C)(C)[Si](C)(C)Oc1cc2c(cc1)oc(=O)c1c2CCCN1	kb-NB77-78	['kb-NB77-78', '1350622-33-1', '9-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one', '9-((tert-butyldimethylsilyl)oxy)-1,2,3,4-tetrahydro-5H-chromeno[3,4-b]pyridin-5-one', '9-[(TERT-BUTYLDIMETHYLSILYL)OXY]-1H,2H,3H,4H-CHROMENO[3,4-B]PYRIDIN-5-ONE', 'SCHEMBL9904020', 'BCP09959', 'MFCD28167802', 's6532', 'AKOS026750219', 'CS-3265', '9-(TERT-BUTYLDIMETHYLSILYLOXY)-3,4-DIHYDRO-1H-CHROMENO[3,4-B]PYRIDIN-5(2H)-ONE', 'AC-35288', 'HY-16698', 'MS-24993', '9-[(tert-butyldimethylsilyl)oxy]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one', 'kb-NB77-78', 'kb-NB77-78', '1350622-33-1']	331.16037	4.108840000000003	positive	mcebio	pluskal_mce_1D2_B19_id
WZMQMKNCWDCCMT-UHFFFAOYSA-N	WZMQMKNCWDCCMT	O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O	O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O	Fanapanel	['Fanapanel', '161605-73-8', 'MPQX', 'ZK200775', 'ZK 200775', 'ZK-200775', 'Fanapanel [INN]', 'E3AP71EM0O', 'DTXSID7046093', '[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid', 'NCGC00159553-01', '((3,4-Dihydro-7-morpholino-2,3-dioxo-6-(trifluoromethyl)-1(2H)-quinoxalinyl)methyl)phosphonic acid', 'DTXCID5026093', '((7-morpholino-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)methyl)phosphonic acid', '{[7-Morpholin-4-Yl-2,3-Dioxo-6-(Trifluoromethyl)-3,4-Dihydroquinoxalin-1(2h)-Yl]methyl}phosphonic Acid', 'CAS-161605-73-8', 'UNII-E3AP71EM0O', 'ZK1', 'CHEMBL19892', 'SCHEMBL353357', 'GTPL7636', 'WZMQMKNCWDCCMT-UHFFFAOYSA-N', 'HMS3268N22', 'HMS3413G20', 'HMS3677G20', 'BCP11020', 'Tox21_111745', 'AKOS024457062', 'Tox21_111745_1', 'CS-3611', 'DB12393', 'NCGC00159553-02', 'HY-15069', 'NS00068790', 'F85094', 'A912211', 'J-009850', 'Q19597235', 'ZK200775 161605-73-8', '(1,2,3,4-tetrahydro-7-morpholinyl-2,3-dioxo-6-(trifluoromethyl)quinoxalin-1-yl)methylphosphonate', '[[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluoromethyl)-1(2H)-quinoxalinyl]methyl]phosphonic acid', 'Phosphonic acid, ((3,4-dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluoromethyl)-1(2H)-quinoxalinyl)methyl)-', '1255517-78-2', 'Fanapanel hydrate', 'ZK200775 hydrate', 'MPQX hydrate', 'C14H17F3N3O7P', 'BCP16453', 'HY-15069A', 'CS-3612', 'F85095', 'ZK 200775 hydrate, >=98% (HPLC), powder', 'ZK200775 (hydrate); MPQX hydrate', 'Fanapanel', 'Fanapanel hydrate', '1255517-78-2']	409.065056	1.61644	both	mcebio	pluskal_mce_1D2_B19_id
CJIPEACKIJJYED-UHFFFAOYSA-N	CJIPEACKIJJYED	CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C	CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C	(rac)-BAY1238097	['(rac)-BAY1238097', '1564268-19-4', '3H-2,3-Benzodiazepine-3-carboxamide, 4,5-dihydro-7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methyl-1-piperazinyl)phenyl]-', '7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide', 'SCHEMBL16913045', 'DTXSID201108063', 'AKOS040736515', 'HY-112316B', 'MS-28204', 'CS-0092701', '4,5-Dihydro-7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methyl-1-piperazinyl)phenyl]-3H-2,3-benzodiazepine-3-carboxamide', '(rac)-BAY1238097', '(Rac)-BAY1238097', '1564268-19-4']	451.25834	1.324440000000001	positive	mcebio	pluskal_mce_1D2_B19_id
BPHPUYQFMNQIOC-NXRLNHOXSA-N	BPHPUYQFMNQIOC	CC(C)SC1OC(CO)C(O)C(O)C1O	CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	IPTG	['IPTG', '367-93-1', 'Isopropyl-beta-D-thiogalactopyranoside', 'Isopropyl beta-D-thiogalactopyranoside', 'ISOPROPYL THIOGALACTOSIDE', 'Isopropyl-beta-D-thiogalactoside', 'Isopropyl beta-D-1-thiogalactopyranoside', 'Isopropyl beta-D-thiogalactoside', '(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(isopropylthio)tetrahydro-2H-pyran-3,4,5-triol', 'Isopropy-beta-D-thiogalactopyranoside', 'Isopropyl 1-Thio-beta-D-galactopyranoside', 'Isopropyl |A-D-thiogalactoside', '1-Methylethyl 1-thio-beta-D-galactopyranoside', 'b-D-Galactopyranoside, 1-methylethyl 1-thio-', 'X73VV2246B', '.beta.-D-Galactopyranoside, 1-methylethyl 1-thio-', 'MFCD00063273', 'ISOPROPYL-1-BETA-D-THIOGALACTOSIDE', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(propan-2-ylsulfanyl)oxane-3,4,5-triol', '105431-82-1', 'C9H18O5S', 'UNII-X73VV2246B', 'Isopropyl beta- thiogalactoside', '3dyo', '3muz', '3vdc', '4oue', 'Isopropyl-?-D-thiogalactopyranoside', 'EINECS 206-703-0', 'IPTG (animal free)', 'IPTG, Dioxane-Free', '1px4', '3i3d', '3t0b', '3t2p', '3vd4', '3vd9', 'IPTG [MI]', 'isopropyl b-d-thiogalactoside', 'SCHEMBL25476', 'Isopropyl ss-D-thiogalactoside', 'DTXSID6041052', 'CHEBI:61448', 'Isopropyl 1-thiohexopyranoside #', 'AMY3361', '3t08', 'BDBM192770', 'Isopropyl-.beta.-D-thiogalactoside', 'isopropyl-beta-d-thiogalactopyranosid', 'HB3941', 'Isopropyl beta-D-thiogalactopyranosid', 's6826', 'isopropyl beta-d thiogalactopyranoside', 'AKOS005259707', 'AKOS016003761', 'Isopropyl |A-D-Thiogalactoside(IPTG)', 'DB01862', 'ISOPROPYL .BETA.-THIOGALACTOSIDE', 'Isopropyl-.beta.-D-thiogalactopyranoside', 'AC-30877', 'AS-14787', 'HY-15921', '1-Methylethyl 1-thio-?-D-galactopyranoside', 'ISOPROPYL THIO-.BETA.-D-GALACTOSIDE', 'Isopropyl-?-D-thiogalactoside, dioxane-free', 'I0328', 'ISOPROPYL .BETA.-THIOGALACTOPYRANOSIDE', 'NS00020082', 'propan-2-yl 1-thio-beta-D-galactopyranoside', 'Isopropyl-beta-D-thiogalactoside, dioxane free', 'I-8070', 'IPTG, >=99% (TLC), <=0.1% Dioxane', 'ISOPROPYL .BETA.-D-THIOGALACTOPYRANOSIDE', 'M02725', 'THIOISOPROPYL .BETA.-D-GALACTOPYRANOSIDE', 'EN300-7369863', 'A823371', 'beta-D-Galactopyranoside, 1-isopropyl-, 1-thio-', 'Isopropyl ss-D-Thiogalactopyranoside, Dioxane Free', 'Q419229', 'Isopropyl beta-D-1-thiogalactopyranoside, >=99.0%', '1-METHYLETHYL 1-THIO-.BETA.-D-GALACTOPYRANOSIDE', 'Isopropyl beta-D-1-thiogalactopyranoside, >=99% (TLC)', 'Z1741982662', 'Isopropyl beta-D-1-thiogalactopyranoside, >=99.0% (TLC)', 'Isopropyl-ss-D-thiogalactopyranoside, dioxane free (IPTG)', '16096F13-BE3A-44D0-88E0-01D116E70779', 'Isopropyl beta-D-thiogalactoside, Vetec(TM) reagent grade, >=99%', 'Isopropyl-beta-D-thiogalactoside and Isopropyl-beta-D-thiogalactoside', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol', '(2S,3R,4S,5R,6R)-2-(isopropylthio)-6-methylol-tetrahydropyran-3,4,5-triol', 'isopropyl -d-thiogalactopyranoside', 'Isopropyl β-D-thiogalactoside', 'IPTG', 'IPTG', '367-93-1']	238.087495	-1.0721000000000005	negative	mcebio	pluskal_mce_1D2_B19_id
PFFIDZXUXFLSSR-UHFFFAOYSA-N	PFFIDZXUXFLSSR	CC(C)CC(C)c1c(NC(=O)c2cn(C)nc2C(F)(F)F)ccs1	CC(C)CC(C)c1c(NC(=O)c2cn(C)nc2C(F)(F)F)ccs1	Penthiopyrad	['Penthiopyrad', '183675-82-3', 'Penthiopyrad [ISO]', 'CHEBI:83138', 'DPX-LEM 17', '1-methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide', 'FAT7900E5H', 'MTF-753', 'Penthiopyrad 100 microg/mL in Acetonitrile', 'Vertisan', 'Gaia', 'n-[2-(1,3-dimethylbutyl)-3-thienyl]-1-methyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxamide', '1H-PYRAZOLE-4-CARBOXAMIDE, N-(2-(1,3-DIMETHYLBUTYL)-3-THIENYL)-1-METHYL-3-(TRIFLUOROMETHYL)-', '1H-Pyrazole-4-carboxamide, N-[2-(1,3-dimethylbutyl)-3-thienyl]-1-methyl-3-(trifluoromethyl)-', 'N-(2-(1,3-DIMETHYLBUTYL)-3-THIENYL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE', 'MFCD11973641', 'PENTHIOPYRAD [MI]', 'UNII-FAT7900E5H', 'SCHEMBL18701', 'CHEMBL2251844', 'DTXSID6058005', 'PFFIDZXUXFLSSR-UHFFFAOYSA-N', 'BCP13108', 'BDBM50079600', 'AKOS015914702', 'CS-3306', 'AC-25642', 'HY-17520', 'MS-25662', 'NS00015073', 'C18482', 'Penthiopyrad, PESTANAL(R), analytical standard', 'J-011771', 'Q14075651', '1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide', '(rs)-n-[2-(1,3-dimethylbutyl)-3-thienyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide', '1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide', '1135441-67-6', 'MTF753', 'Penthiopyrad 100 microg/mL in Acetonitrile. Short expiry date due to chemical nature of component(s)', 'Penthiopyrad', 'Penthiopyrad', '183675-82-3']	359.127918	4.357560000000003	both	mcebio	pluskal_mce_1D2_B19_id
NEMHIKRLROONTL-QMMMGPOBSA-N	NEMHIKRLROONTL	[N-]=[N+]=Nc1ccc(CC(N)C(=O)O)cc1	[N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1	4-Azido-L-phenylalanine	['4-Azido-L-phenylalanine', '33173-53-4', 'H-P-AZIDO-PHE-OH', '4-Azidophenylalanine', 'p-azidophenylalanine', '(S)-2-Amino-3-(4-azidophenyl)propanoic acid', 'p-azido-l-phenylalanine', '(2S)-2-amino-3-(4-azidophenyl)propanoic acid', 'L-Phenylalanine, 4-azido-', 'AZF', 'MFCD00238100', 'p-azido-L-Phe', '4-N3-L-phenylalanine', 'H-p-Azido-L-Phe-OH', 'H-4-azido-L-Phe-OH', 'para-Azido-L-phenylalanine', 'H-Phe(4-N3)-OH', '3-(p-azidophenyl)-L-alanine', 'SCHEMBL13482800', 'DTXSID10186829', 'CHEBI:228211', 'BCP18229', 'AKOS015999214', 'CS-3640', 'GS-6078', 'HY-16714', '(S)-2-Amino-3-p-azidophenylpropionic acid', 'p-Azidophenylalanine;p-Azido-L-phenylalanine', 'E79109', '(2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid', 'J-019057', '4-Azido-D-phenylalanine', 'MFCD00270365', 'DB-026957', 'p-Azidophenylalanine; p-Azido-L-phenylalanine', '4-Azido-L-phenylalanine', '4-Azido-L-phenylalanine', '33173-53-4']	206.080376	1.1474799999999998	positive	mcebio	pluskal_mce_1D2_B19_id
YNGQUUFYBFKLNH-UHFFFAOYSA-N	YNGQUUFYBFKLNH	OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1	OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1	NSC305787	['NSC305787', '785718-37-8', '(Rac)-NSC305787', '[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol', 'CHEMBL2008920', 'SCHEMBL15701262', 'AKOS030526901', 'CS-5148', 'NSC 305787', 'HY-18931', 'MS-28023', 'F85307', '[2-(1-adamantyl)-6,8-dichloro-4-quinolyl]-(2-piperidyl)methanol', '[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl](piperidin-2-yl)methanol', 'NSC305787', 'NSC305787', '785718-37-8']	444.173519	5.647060000000006	positive	mcebio	pluskal_mce_1D2_B19_id
SHNBLWMBWXIKMR-UHFFFAOYSA-N	SHNBLWMBWXIKMR	C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1	C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1	206275-15-2	['206275-15-2', 'CB30865', 'CB-30865', 'CID 9871194', 'CHEMBL123446', '4-[(7-bromo-2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide', 'CB-30685', 'SCHEMBL6585975', 'SCHEMBL23390035', 'DTXSID70432117', 'BDBM50117203', 'CS-1152', 'NCGC00378890-01', 'HY-14373', 'MS-29583', 'F84892', 'A913158', '4-(((7-bromo-2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)(prop-2-yn-1-yl)amino)-N-(pyridin-3-ylmethyl)benzamide', '4-(((7-bromo-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(prop-2-yn-1-yl)amino)-N-(pyridin-3-ylmethyl)benzamide', '4-[(7-Bromo-2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-pyridin-3-ylmethyl-benzamide', 'ZM 242421', '206275-15-2', 'CB30865', '206275-15-2']	515.095687	3.830840000000003	both	mcebio	pluskal_mce_1D2_B19_id
COLCNDRDBCLVOC-ICSRJNTNSA-N	COLCNDRDBCLVOC	Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1	Cc1c(CN2CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc3ccccc3)C2=O)nc[nH]1	GGTI-2418	['GGTI-2418', '501010-06-6', 'GGTI 2418', 'CHEMBL3218390', 'PTX-100', 'M67G28K74K', '501010-06-6 (free acid)', '(2S)-2-[[(2S)-2-benzyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid', '(S)-2-((S)-2-benzyl-4-((4-methyl-1H-imidazol-5-yl)methyl)-3-oxopiperazine-1-carboxamido)-4-methylpentanoic acid.', '(S)-2-((S)-2-Benzyl-4-((5-methyl-1H-imidazol-4-yl)methyl)-3-oxopiperazine-1-carboxamido)-4-methylpentanoic acid', 'UNII-M67G28K74K', 'Geranylgeranyl transferase inhibitor-2148', 'SCHEMBL16112087', 'SCHEMBL19236435', 'DTXSID80198212', 'GLXC-26396', 'BVA01006', 'EX-A3132', 'BDBM50496833', 'MFCD25976818', 'AKOS037649199', 'AKOS040733252', 'BS-17117', 'HY-16231', 'CS-0006195', 'D71179', 'Q27283547', '((S)-2-Benzyl-4-((4-methyl-1H-imidazol-5-yl)methyl)-3-oxopiperazine-1-carbonyl)-L-leucine', '(S)-2-((S)-2-Benzyl-4-((5-methyl-1H-imidazol-4-yl)methyl)-3-oxopiperazine-1-carboxamido)-4-methylpentanoicacid', 'A13112', 'GGTI-2418', 'GGTI-2418', '501010-06-6']	441.237604	2.01839	both	mcebio	pluskal_mce_1D2_B19_id
MHJBZVSGOZTKRH-IZHYLOQSSA-N	MHJBZVSGOZTKRH	CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1	CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1	Endoxifen	['Endoxifen', '112093-28-4', 'Z-Endoxifen', '4-Hydroxy-N-desmethyltamoxifen', 'Endoxifen Z-Isomer', 'N-Desmethyl-4-hydroxytamoxifen', '(Z)-Endoxifen', '110025-28-0', '4OHNDtam', '(E/Z)-Endoxifen', 'NSC-749798', '4-Hydroxy-N-desmethyl-tamoxifen', 'CHEBI:80555', '(Z)-4-Hydroxy-N-desmethyl Tamoxifen (contains up to 10% E isomer)', '46AF8680RC', '4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol', 'Endoxifen (Z-isomer)', '4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol', 'UNII-46AF8680RC', '4-hydroxy-N-desmethyl tamoxifen', '4-hydroxy-N-desmethyltamoxifen, (Z)-isomer', 'MFCD09840374', '(Z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol', '4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol', 'EndoxifenZ-Isomer', 'phenol, 4-((1Z)-1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenyl-1-buten-1-yl)-', 'Endoxifen(E/Z=1:1)', 'ENDOXIFEN [WHO-DD]', 'CHEMBL1093458', 'SCHEMBL10107920', 'GTPL10203', 'DTXSID80149880', 'EX-A645', 'MHJBZVSGOZTKRH-IZHYLOQSSA-N', 'Phenol, 4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-', 'BCP15866', 'EX-A1970', '4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol', 'BDBM50435003', 'HY-18719E', 'NSC746494', 'NSC749798', 'NSC777380', 'AKOS030526256', 'NSC 749798', 'NSC-746494', 'NSC-777380', 'NCGC00386714-01', 'AC-36810', 'BE172975', 'BS-42369', 'CS-0028594', 'NS00093647', 'EN300-822190', 'A894656', 'J-002363', 'W-200834', 'Q27149598', 'N-Desmethyl-4-hydroxy tamoxifen(approx. 1:1 e/z mixture)', '(Z)-4-Hydroxy-N-desmethyl tamoxifen(contains up to 10% e isomer)', '(E/Z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol', '(Z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol', '4-[(~{Z})-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol', '(E/Z)-4-[1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-phenol', 'Phenol, 4-(1-(4-(2-(methylamino)ethoxy]phenyl)-2-phenyl-1-butenyl)-, (Z)-', ';4-[(1Z)-1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol; 4-Hydroxy-N-desmethyltamoxifen; N-Desmethyl-4-hydroxytamoxifen;(E/Z)-4-[1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-phenol', 'CHEMBL1949791', '4-[1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol', 'AKOS024457761', 'SB17252', '(E/Z)-N-desmethyl-4-hydroxy Tamoxifen', 'NCGC00346806-01', 'SY042530', 'FT-0669525', '4-{1-[4-(2-methylaminoethoxy)-phenyl]-2-phenyl-but-1-enyl}-phenol', '1032008-74-4', 'Endoxifen (Z-isomer hydrochloride)', 'Endoxifen HCl', 'F85447', 'Endoxifen', 'Endoxifen (Z-isomer hydrochloride)', '1032008-74-4']	373.204179	4.270550000000003	positive	mcebio	pluskal_mce_1D2_B19_id
GZNIYOXWFCDBBJ-UHFFFAOYSA-N	GZNIYOXWFCDBBJ	CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1	CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1	LY2183240	"['LY2183240', '874902-19-9', 'LY-2183240', 'LY 2183240', '5-Biphenyl-4-ylmethyl-tetrazole-1-carboxylic acid dimethylamide', '2WBU91OKM7', 'CHEMBL509860', ""5-([1,1'-Biphenyl]-4-ylmethyl)-N,N-dimethyl-1H-tetrazole-1-carboxamide"", ""1H-Tetrazole-1-carboxamide, 5-((1,1'-biphenyl)-4-ylmethyl)-N,N-dimethyl-"", ""1H-Tetrazole-1-carboxamide, 5-([1,1'-biphenyl]-4-ylmethyl)-N,N-dimethyl-"", ""5-((1,1'-Biphenyl)-4-ylmethyl)-N,N-dimethyl-1H-tetrazole-1-carboxamide"", 'UNII-2WBU91OKM7', 'SCHEMBL2184828', 'BDBM26736', 'CHEBI:92670', 'DTXSID001024706', 'HMS3269E15', 'HMS3413O06', 'HMS3677O06', 'BCP22610', 'EX-A4760', 'N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxamide', 'MFCD08703123', 'AKOS024457108', 'BCP9000870', 'CS-0913', 'LP01268', 'SDCCGSBI-0633820.P001', 'NCGC00159571-01', 'AC-36729', 'AS-82203', 'HY-10865', 'BCP0726000083', 'NS00017728', 'S8052', 'F84861', 'LY2183240/LY-2183240', 'Q6460409', 'BRD-K37865504-001-01-7', 'LY-2183240; LY 2183240', 'N,N-dimethyl-5-[(4-phenylphenyl)methyl]-1-tetrazolecarboxamide', '5-(biphenyl-4-ylmethyl)-n,n-dimethyl-1h-tetrazole-1-carboxamide', ""5-[(1,1'-Biphenyl]-4-yl)methyl]-N,N-dimethyl-1H-tetrazole-1-carboxamide"", ""5-[[(1,1'-Biphenyl)-4-YL]methyl]-N,n-dimethyl-1H-tetrazole-1-carboxamide"", 'N,N-dimethyl-5-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazole-1-carboxamide', 'LY 2183240;LY-2183240', ""N,N-Dimethyl-5-(1,1'-biphenyl-4-ylmethyl)-1H-tetrazole-1-carboxamide"", 'LY2183240', 'LY2183240', '874902-19-9']"	307.14331	1.97116	missing	mcebio	pluskal_mce_1D2_B20_id
BJGNCJDXODQBOB-SSDOTTSWSA-N	BJGNCJDXODQBOB	O=C(O)C1CSC(c2nc3c(cc(O)cc3)s2)=N1	O=C(O)[C@H]1CSC(c2nc3c(cc(O)cc3)s2)=N1	D-Luciferin	"['D-Luciferin', '2591-17-5', 'Firefly luciferin', 'Luciferin', '(S)-2-(6-Hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid', 'D-(-)-Luciferin', 'Photinus luciferin', '(S)-4,5-Dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid', '(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid', 'MFCD00042929', '5TBB02N29K', 'CHEMBL443738', 'CHEBI:17165', '(4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid', 'C11H8N2O3S2', 'D-firefly luciferin', 'D(-)-LUCIFERIN', '(S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid', '(S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid', 'D-Luciferin Free Acid', 'D-Luciferin, Potassium Salt', 'UNII-5TBB02N29K', '(S)-2-(6-Hydroxy-2-benzothiazolyl)-2-thiazoline-4-carboxylic acid', 'D-Luciferin Firefly', 'EINECS 219-981-3', 'D-Luciferin,freeacid', 'D-Luciferin, synthetic', 'D-Luciferin, free acid', 'SCHEMBL49401', 'SCHEMBL565455', 'FIREFLY LUCIFERIN [MI]', 'AMY5413', 'DTXSID00894865', 'EX-A617', 'BJGNCJDXODQBOB-SSDOTTSWSA-N', 'IWJYWBVPCGUPLO-BFUDMSGGSA-N', 'firefly luciferin (ketone tautomer)', 'BDBM50440036', 'HY-12591A', 's7763', 'TD8085', '(4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid', 'AKOS015916008', 'AKOS037644789', 'AC-8545', 'CCG-267246', 'CS-4970', '4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (4S)-', '4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (S)-', 'AS-54711', 'PD087236', 'NS00046724', 'EN300-99574', 'C02740', 'L-8200', 'A818071', 'D-Luciferin, synthetic, BioXtra, >=99% (HPLC)', 'Q3265801', 'Q63390514', ""D(-)-Luciferin, D(-)-2-(6'-Hydroxy-benzothiazolyl)D2-thiazoline-4-carboxylic acid from Photinus pyralis, synthetic"", 'Luciferin (firefly)', '115144-35-9', 'D-Luciferin potassium salt', 'Potassium (S)-2-(6-hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylate', 'D-Luciferin k Salt', 'D-Luciferin (potassium)', 'D-Luciferin,potassium salt', 'D-Luciferin (potassium salt)', 'potassium;(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate', 'C11H7KN2O3S2', 'Firefly luciferin potassium salt', 'D-Luciferin potassium', 'D- Luciferin Potsossium salt', 'BCP08298', 'EX-A1629', 'D-Luciferin Firefly, potassium salt', 'HY-12591B', 'MFCD00044928', 's6580', 'TD8084', 'AKOS016001314', 'AC-8544', 'CS-7701', '(S)-2-(6-Hydroxy-2-benzothiazolyl)-2-thiazoline-4-carboxylic acid potassium salt', '4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid potassium salt', 'AS-74697', 'L-8220', 'D-Luciferin potassium salt, >=98.0% (HPLC)', 'A803377', 'D-Luciferin potassium salt ;D-Luciferin potassium', 'Potassium (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylate', 'potassium;(2Z,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylate', '4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, potassium salt (1:1), (4S)-', 'POTASSIUM (4S)-2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLATE', 'D-Luciferin', 'D-Luciferin potassium salt', '115144-35-9']"	279.997634	1.00296	missing	mcebio	pluskal_mce_1D2_B20_id
DSFNLJXHXBIKDS-UHFFFAOYSA-N	DSFNLJXHXBIKDS	O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1	O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1	iOWH-032	['iOWH-032', '1191252-49-9', 'IOWH032', '3-(3,5-Dibromo-4-hydroxyphenyl)-N-(4-phenoxybenzyl)-1,2,4-oxadiazole-5-carboxamide', 'IOWH 032', '8Y3GDT6YWV', '3-(3,5-DIBROMO-4-HYDROXYPHENYL)-N-[(4-PHENOXYPHENYL)METHYL]-1,2,4-OXADIAZOLE-5-CARBOXAMIDE', '1,2,4-Oxadiazole-5-carboxamide, 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-', 'UNII-8Y3GDT6YWV', '3-(3,5-dibromo-4-hydroxyphenyl)-N-(4-phenoxybenzyl)-1,2,4-oxadiazole-5-carboxamide .', 'C22H15Br2N3O4', '1,2,4-OXADIAZOLE-5-CARBOXAMIDE, 3-(3,5-DIBROMO-4-HYDROXYPHENYL)-N-((4-PHENOXYPHENYL)METHYL)-', 'SCHEMBL1114552', 'CHEMBL4297392', 'EX-A327', 'DSFNLJXHXBIKDS-UHFFFAOYSA-N', 'DTXSID001026095', 'HMS3653C14', 'BCP08439', 'MFCD25977119', 's7329', 'AKOS024259261', 'AKOS026750509', 'CCG-269979', 'CS-1744', 'DB12959', 'SB17367', 'NCGC00386303-01', 'NCGC00386303-02', 'AC-32675', 'AS-74457', 'HY-18337', 'PD056071', 'FT-0732295', 'NS00072893', 'SW219782-1', 'Q27271180', '3-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide', 'DA-33521', 'A13511', 'iOWH-032', 'IOWH-032', '1191252-49-9']	542.94293	3.8128300000000026	negative	mcebio	pluskal_mce_1D2_B20_id
LHZWKWCEAXQUMX-UHFFFAOYSA-N	LHZWKWCEAXQUMX	CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1	CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1	PSN632408	['PSN632408', '857652-30-3', 'tert-butyl 4-((3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)methoxy)piperidine-1-carboxylate', 'PSN-632408', 'Tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate', 'V4434XWK2P', 'CHEMBL1081913', '1,1-Dimethylethyl 4-((3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl)methoxy)-1-piperidinecarboxylate', '1-Piperidinecarboxylic acid, 4-((3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl)methoxy)-, 1,1-dimethylethyl ester', 'PSN-632,408', '1,1-Dimethylethyl 4-[[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy]-1-piperidinecarboxylate', 'TERT-BUTYL 4-{[3-(PYRIDIN-4-YL)-1,2,4-OXADIAZOL-5-YL]METHOXY}PIPERIDINE-1-CARBOXYLATE', 'PSN 632408', 'UNII-V4434XWK2P', 'SCHEMBL304401', 'GTPL3319', 'DTXSID80466726', 'HMS3650E14', 'BDBM50013915', 'AKOS027257475', 'CS-3191', 'SB17073', 'NCGC00344020-02', 'HY-16673', 'MS-25699', 'F85041', 'A918014', 'EN300-18423838', 'SR-01000946276', 'Q7120734', 'SR-01000946276-1', 'Z217301086', 'PSN 632408;PSN-632408', 'PSN632408', 'PSN632408', '857652-30-3']	360.179755	2.6129700000000007	positive	mcebio	pluskal_mce_1D2_B20_id
WZRRXNJALRCBNH-UHFFFAOYSA-N	WZRRXNJALRCBNH	Nc1ccc(-c2nc3c(cc(Br)cc3)s2)cc1	Nc1ccc(-c2nc3c(cc(Br)cc3)s2)cc1	4-(6-Bromo-2-benzothiazolyl)benzenamine	['4-(6-Bromo-2-benzothiazolyl)benzenamine', '566169-97-9', '4-(6-bromo-1,3-benzothiazol-2-yl)aniline', '4-(6-Bromobenzo[d]thiazol-2-yl)aniline', 'CHEMBL92852', 'SCHEMBL2461395', 'DTXSID80438347', 'BDBM50129783', 'AKOS017549675', 'PD102319', '4-(6-Bromo-benzothiazol-2-yl)-phenylamine', 'HY-111514', 'CS-0042312', '[4-(6-bromo-1,3-benzothiazol-2-yl)phenyl]amine', '4-(6-Bromobenzothiazole-2-yl)aniline', '4-(6-Bromo-2-benzothiazolyl)benzenamine', '4-(6-Bromo-2-benzothiazolyl)benzenamine', '566169-97-9']	303.966981	3.1189500000000008	positive	mcebio	pluskal_mce_1D2_B20_id
OVSKIKFHRZPJSS-UHFFFAOYSA-N	OVSKIKFHRZPJSS	O=C(O)COc1c(Cl)cc(Cl)cc1	O=C(O)COc1c(Cl)cc(Cl)cc1	2,4-dichlorophenoxyacetic acid	"['2,4-dichlorophenoxyacetic acid', '94-75-7', '2-(2,4-dichlorophenoxy)acetic acid', '2,4-D', '(2,4-Dichlorophenoxy)acetic acid', '2,4-D acid', 'Agrotect', 'Chloroxone', 'Fernesta', 'Fernimine', 'Netagrone', 'Tributon', 'Vergemaster', 'Amoxone', 'Dicopur', 'Dormone', 'Estone', 'Ipaner', 'Moxone', 'Phenox', 'Pielik', 'Rhodia', 'Weedone', 'Crop rider', 'B-Selektonon', 'Pennamine D', 'Weed-Rhap', 'Weed-ag-bar', 'Weedone lv4', 'Weedez wonder bar', 'Herbidal', 'Planotox', 'Weed-B-gon', 'Weedatul', 'Weedtrol', 'Ferxone', 'Verton 2D', 'Emulsamine bk', 'Foredex 75', 'Vidon 638', 'Brush-rhap', 'Mota Maskros', 'Envert dt', 'Lawn-keep', 'Weed tox', 'Esteron 76 BE', 'Emulsamine E-3', 'Ded-Weed LV-69', 'Macrondray', 'Miracle', 'Monosan', 'Plantgard', 'Acetic acid, (2,4-dichlorophenoxy)-', 'Netagrone 600', 'Esteron 44 weed killer', 'Superormone concentre', 'Debroussaillant 600', 'Acme LV 4', 'Croprider', 'Crotilin', 'Deherban', 'Emulsamine', 'Macondray', 'Pennamine', 'Barrage', 'Dormon', 'Rcra waste number U240', 'Citrus fix', 'Agricorn D', 'Silvaprop 1', 'Visko-rhap low volatile 4l', 'Hedonal (the herbicide)', 'Dichlorophenoxyacetic acid', 'U 46DP', 'Visko-rhap low drift herbicides', 'Verton 38', 'Dacamine', 'Desormone', 'Diclordon', 'Esterone', 'Fernoxone', 'Weed-Rhap A-4', 'Weed-Rhap B-4', 'Weedar', 'Hivol-44', 'Salvo', 'Caswell No. 315', 'Acme LV 6', 'Weed-Rhap B-266', 'Acide 2,4-dichloro phenoxyacetique', '(2,4-Dichlorophenyloxy)acetic acid', 'R-H Weed Rhap 20', 'Weed-Rhap LV-4-0', 'Tiller S', 'Verton D', 'Weed-Rhap I-3.34', 'Vertron 2D', '2,4-Dwuchlorofenoksyoctowy kwas', 'Hedonal, herbicide', 'Aminopielik 50SL', 'Esteron 99', 'Formula 40', '(2,4-Dichloor-fenoxy)-azijnzuur', 'Red Devil Dry Weed Killer', 'Weedar-64', 'De-Pester Ded-Weed LV-2', 'BH 2,4-D', '(2,4-Dichlor-phenoxy)-essigsaeure', ""Scott's 4-XD Weed Control"", 'Acido(2,4-dicloro-fenossi)-acetico', 'CCRIS 949', 'ENT 8,538', 'Dezormon', 'HSDB 202', 'Huragan', 'Chipco turf herbicide D', 'Farmco', 'Uniso', 'Esterone four', 'Kwas 2,4-dwuchlorofenoksyoctowy', 'U-5043', '2,4-Dichlorophenoxyethanoic acid', 'Kyselina 2,4-dichlorfenoxyoctova', 'Visko-rhap', 'Barrage HF', 'Kwasu 2,4-dwuchlorofenoksyoctowego', 'Atlas D', 'NSC 2925', 'Phenoxyacetic acid, 2,4-dichloro-', 'Weedone 100 Emulsifiable [Canada]', '(Dichlorophenoxy)acetic acid', 'Acme amine 4', 'DMA-4', '2,4-PA', 'EPA Pesticide Chemical Code 030001', 'Esteron brush killer', 'Acme butyl ester 4', 'Verton 2-D', '2,4-D Mecoprop', 'Envert 171', 'CHEBI:28854', '(2,4-Dichlorphenoxy)acetic acid', '2,4-Dichlorophenoxy Acetic Acid', 'AI3-08538', 'Spritz-hormin/2,4-D', 'Spritz-hormit/2,4-D', 'MFCD00004300', '2,4-D (2,4-dichlorophenoxyacetic acid)', '2,4-Dwuchlorofenoksyoctowy kwas [Polish]', '(2,4-Dichloor-fenoxy)-azijnzuur [Dutch]', '(2,4-Dichlor-phenoxy)-essigsaeure [German]', 'Acide 2,4-dichloro phenoxyacetique [French]', 'DTXSID0020442', 'Butoxy-D 3: 1 Liquid emulsifiable Brushkiller LV96 [Canada]', '2,4-Dichlorophenyloxyacetic Acid', 'Acido(2,4-dicloro-fenossi)-acetico [Italian]', '2,4-Dichlorophenoxyacetate', 'NSC 423', 'NSC-2925', '64296-19-1', '2577AQ9262', 'CFA', 'DTXCID80442', 'Acetic acid, (2,4-dichlorophenoxy-13C6)- (9CI)', 'CAS-94-75-7', 'SMR000135639', '2,4-Dwuchlorofenoksyoctowy kwas (POLISH)', '(2,4-Dichloor-fenoxy)-azijnzuur (DUTCH)', '2,4-d ((2,4-dichlorophenoxy)acetic acid)', '(2,4-Dichlor-phenoxy)-essigsaeure (GERMAN)', '2,4-D [BSI:ISO]', 'Acide 2,4-dichloro phenoxyacetique (FRENCH)', 'Acido(2,4-dicloro-fenossi)-acetico (ITALIAN)', 'Green Cross Weed-No-More ""80""', 'EINECS 202-361-1', 'RCRA waste no. U240', 'BRN 1214242', 'Isadiamineyeom', 'Basalcoat', 'Kwas 2,4-dwuchlorofenoksyoctowy [Polish]', 'Kyselina 2,4-dichlorfenoxyoctova [Czech]', 'Monosan herbi', 'Green Cross Weed-No-More 80', 'Kwasu 2,4-dwuchlorofenoksyoctowego [Polish]', 'Planotox Plantgard', 'UNII-2577AQ9262', '2,4-D [Chlorophenoxy herbicides]', 'Hedonal (herbicide)', 'Hedonal2,4-D acid', 'Spectrum_001853', 'SpecPlus_000464', 'Spectrum2_001855', 'Spectrum3_000832', 'Spectrum4_000672', 'Spectrum5_001978', ""Chipco turf herbicide 'd'"", 'WLN: QV1OR BG DG', 'Macondray Macrondray Miracle', '2,4-Dichlorphenoxyessigsaure', 'SCHEMBL27783', '2,4-D, analytical standard', 'BSPBio_002383', 'KBioGR_001103', 'KBioSS_002370', 'SPECTRUM330040', '2,4-Dichlorphenoxyessigsaeure', '4-06-00-00908 (Beilstein Handbook Reference)', 'MLS001055481', 'MLS001066378', 'BIDD:ER0676', ""Chipco turf herbicide ''D''"", 'DivK1c_006560', 'Butoxy-D 3: 1 Liquid emulsifiable Brushkiller LV96', 'SPBio_001670', 'CHEMBL367623', '(2,4-Dichlorphenoxy)essigsaure', '2,4-dichloro-phenoxyacetic acid', '2,4-dichlorophenoxy-acetic acid', '(2,4-Dichlorphenoxy)essigsaeure', 'Chipco turf herbicide quot DQuot', 'KBio1_001504', 'KBio2_002366', 'KBio2_004934', 'KBio2_007502', 'KBio3_001883', 'NSC2925', '2,4-D [HSDB]', '2,4-D [IARC]', 'HMS2749P17', '(2,4-dichloro-phenoxy)acetic acid', '(2,4-dichlorophenoxy)-acetic acid', '2,4-dichlorophenoxy-1-acetic acid', '(2, 4-Dichlorophenoxy)acetic acid', '2,4-D [ISO]', 'Tox21_201751', 'Tox21_300890', '(2,4-dichloro-phenoxy)-acetic acid', 'BDBM50486213', 'CCG-39393', 'Chipco turf herbicide ""D"" Chloroxone', '2,4-D 10 microg/mL in Acetonitrile', '2,4-D 1000 microg/mL in Acetone', '2,4-Dichlorophenoxyacetic acid, 97%', 'AKOS000103940', '2,4-D [MI]', 'AC-3256', 'BS-4286', 'NSC 190751', '2,4-D 100 microg/mL in Acetonitrile', 'Acetic acid, 2-(2,4-dichlorophenoxy)-', 'NCGC00090713-01', 'NCGC00090713-03', 'NCGC00090713-04', 'NCGC00090713-05', 'NCGC00090713-06', 'NCGC00090713-07', 'NCGC00090713-08', 'NCGC00090713-09', 'NCGC00254794-01', 'NCGC00259300-01', '3,5-Dimethyl-pyrazol-1-yl)-acetic acid', 'DICHLOROPHENOXYACETIC ACID [MART.]', 'HY-18572', '2,4-D, PESTANAL(R), analytical standard', 'CS-0008188', 'D0396', 'FT-0610063', 'NS00000247', 'EN300-16559', 'C03664', 'D72463', 'Q209222', 'SR-01000596969', '(2,4-dichlorophenoxy)acetic acid (ACD/Name 4.0)', '2,4-D, certified reference material, TraceCERT(R)', '2,4-Dichlorophenoxyacetic acid, analytical standard', 'SR-01000596969-1', 'W-100185', 'BRD-K01473791-001-02-2', 'BRD-K01473791-001-06-3', 'Acetic acid, (2,4-dichlorophenoxy)- (7CI,8CI,9CI)', 'F0850-6564', 'Visko-rhap low drift herbicides Visko-rhap low volatile 4l', '2,4-D ((2,4-Dichlorophenoxy)acetic acid) 10 microg/mL in Acetonitrile', '2,4-D ((2,4-Dichlorophenoxy)acetic acid) 100 microg/mL in Acetonitrile', '2,4-D ((2,4-Dichlorophenoxy)acetic acid) 1000 microg/mL in Acetone', '2,4-Dichlorophenoxyacetic acid, plant cell culture tested, >=98%, crystalline', 'InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12', '2,4-dichlorphenoxy acetic acid', 'ALBB-000811', 'BBL007778', 'STK386452', 'DB-057528', '2,4-dichlorophenoxyacetic acid', '2,4-D', '94-75-7']"	219.969399	1.9943900000000003	missing	mcebio	pluskal_mce_1D2_B20_id
XDZKBRJLTGRPSS-BGZQYGJUSA-N	XDZKBRJLTGRPSS	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1	Cefodizime	['Cefodizime', '69739-16-8', 'Cefodizima', 'Cefodizimum', 'CDZM', 'CEFODIZIME DISODIUM', 'HR 221', 'HR-221', 'Neucef', 'CHEBI:63214', 'HR 221 [AS SODIUM]', 'THR 221 [AS SODIUM]', 'Z31298J4HQ', 'Cefodizime (INN)', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Modivid', 'S 77 1221 B [AS SODIUM]', 'THR-221', 'CEFODIZIME [INN]', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[5-(carboxymethyl)-4-methyl-2-thiazolyl]thio]methyl]-8-oxo-, (6R,7R)-', '7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefodizime Sodium [JAN]', 'THR 221', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(((5-(carboxymethyl)-4-methyl-2-thiazolyl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid 7(sup 2)-(Z)-(O-methyloxime)', 'Cefodizime [INN:BAN]', 'Cefodizimum [INN-Latin]', 'Cefodizima [INN-Spanish]', 'S 77-1221B', 'S-77-1221B', 'S-77-1221-B', 'Cefodizme', 'Diezime', 'Timecef', 'UNII-Z31298J4HQ', 'Cefodizime Acid', '97180-26-2', 'CEF;CDZ', 'CEFODIZIME [MI]', 'EC 700-301-3', 'HR-221 [As Sodium]', 'CEFODIZIME [WHO-DD]', 'THR-221 [As Sodium]', 'HR 221 FREE ACID', 'HR-221 FREE ACID', 'THR 221 FREE ACID', 'THR-221 FREE ACID', '(E)-Cefodizime (>80%)', 'SCHEMBL151101', 'CHEMBL2303613', 'DTXSID2022757', 'S-771221B [As Sodium]', 'EX-A1379', 'BDBM50422690', 'MFCD00864926', 's5235', 'S 77 1221 B FREE ACID', 'S-77-1221-B FREE ACID', 'AKOS040741529', 'DB13470', '(6R,7R)-7-(((2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-(((5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl)sulfanyl)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '1ST12029', 'HY-108402', 'CS-0028575', 'D07643', 'J-700161', '(6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]thio}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-3,4-didehydrocepham-4-carboxylic acid', 'SCHEMBL151102', 'SCHEMBL1649748', 'CHEMBL1619431', 'GTPL12032', 'AKOS037653996', 'KS-1461', 'Q5057292', '86329-79-5', 'Cefodizime (sodium)', 'cefodizime sodium', 'Cefodizimesodium', 'CHEMBL2028175', 'CCG-270283', 'A841609', 'Q27279852', '7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((5-(carboxymethyl)-4-methyl-2-thiazolyl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid disodium salt', 'Cefodizime', 'Cefodizime (sodium)', '86329-79-5']	584.027631	0.3459700000000015	positive	mcebio	pluskal_mce_1D2_B20_id
MTAJESLOWNUVMU-UHFFFAOYSA-N	MTAJESLOWNUVMU	O=C(O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1	O=C(O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1	EED226-COOH	['EED226-COOH', '2467965-71-3', 'SCHEMBL24510648', 'EX-A8370', 'AKOS040743299', 'AC-37126', 'MS-25071', 'HY-130979', 'CS-0119640', 'D87223', 'EN300-33291359', '4-(5-{[(furan-2-yl)methyl]amino}-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)benzoic acid', '4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzoic acid', 'EED226-COOH', 'EED226-COOH', '2467965-71-3']	335.101839	1.61034	missing	mcebio	pluskal_mce_1D2_B20_id
AWDRATDZQPNJFN-VAYUFCLWSA-N	AWDRATDZQPNJFN	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	TAURODEOXYCHOLIC ACID	['TAURODEOXYCHOLIC ACID', 'Taurodeoxycholate', 'Deoxycholyltaurine', 'Tudcabil', 'Taurodesoxycholic acid', '516-50-7', 'TAURODEOXYCHLOIC ACID', 'CHEBI:9410', 'CHEMBL412272', 'HY209', 'HY-209', 'SODIUM TAURODEOXYCHOLATE', '2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid', 'J339.140J', 'Sodium taurodeoxylate', 'N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-taurine', 'Taurodeoxycholic acid sodium salt', 'Deoxytaurocholic acid', 'TDCA', '20668G0RPI', 'Deoxy Cholate', 'Deoxytaurocholate', 'Taurodesoxycholate', 'Taurodesoxycholsaure', '2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', 'Spectrum5_002017', 'Deoxycholyltaurine; Deoxytaurocholic acid; TDCA;Tudcabil', 'SCHEMBL27304', 'Taurodeoxycholic acid [WHO-DD]', 'DTXSID00873418', 'HY-B1899', 'BDBM50375592', 'LMST05040013', 'MS-29280', 'CS-0013959', 'N-(3a,12a-dihydroxy-5b-cholan-24-oyl)-Taurine', 'Q7688896', 'W-204225', 'BRD-K33572481-001-01-0', '3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANIC ACID-24-TAURINE', 'TAURINE, N-(3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OYL)-', '2-(((3.ALPHA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID', '6SB', 'Taurodeoxycholic acid sodium salt hydrate', '1180-95-6', 'Taurodeoxycholate (sodium salt)', 'Taurodeoxycholate sodium salt', '5PE424S83L', 'sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate', 'Sodium 2-[[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]amino]ethane-1-sulphonate', 'sodium 2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate', 'taurodeoxycholic acid sodium', 'UNII-5PE424S83L', 'MFCD00003671', 'EINECS 214-652-0', 'AKOS016009415', 'CS-W006298', 'AC-34550', 'Sodium 2-(((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)amino)ethane-1-sulphonate', 'HY-128853', 'S-6561', 'A836010', 'A893216', 'Q27262693', '5beta-Cholanic acid-3alpha,12alpha-diol N-(2-sulphoethyl)-amide sodium salt', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, MONOSODIUM SALT', 'sodium 2-((4R)-4-((3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate', 'sodium2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate', 'Taurodeoxycholic acid sodium salt; Sodium 2-[[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]amino]ethane-1-sulphonate;Taurodeoxycholate sodium salt', 'TAURODEOXYCHOLIC ACID', 'Taurodeoxycholate (sodium salt)', '1180-95-6']	499.296759	3.3973000000000013	both	mcebio	pluskal_mce_1D2_B20_id
CDPKJZJVTHSESZ-UHFFFAOYSA-N	CDPKJZJVTHSESZ	O=C(O)Cc1ccc(Cl)cc1	O=C(O)Cc1ccc(Cl)cc1	4-Chlorophenylacetic acid	['4-Chlorophenylacetic acid', '1878-66-6', '2-(4-chlorophenyl)acetic acid', 'P-CHLOROPHENYLACETIC ACID', '4-Chlorobenzeneacetic acid', 'Benzeneacetic acid, 4-chloro-', '(4-Chlorophenyl)acetic acid', '(p-Chlorophenyl)acetic acid', '2-(p-Chlorophenyl)acetic acid', '4-Chlorophenyl acetic acid', 'Acetic acid, (p-chlorophenyl)-', 'MFCD00004344', 'LLQ6PU28WR', '(4-chloro-phenyl)-acetic acid', '4-CHLOROPHENYLACETATE', 'NSC-14285', 'EINECS 217-521-6', 'NSC 14285', 'p-chlorophenyl acetic acid', 'BRN 1072816', 'CCRIS 8622', '4chlorophenylacetic acid', '4-chiorophenylacetic acid', 'UNII-LLQ6PU28WR', '(p-chlorophenyl)-aceticaci', '4-chlorophenyl-acetic acid', 'bmse000395', 'para-chlorophenyl acetic acid', 'SCHEMBL75665', '(p-Chloro-phenyl)acetic acid', 'Acetic acid, p-chlorophenyl-', '(4-chlorophenyl)-acetic acid', '2-(4-chlorophenyl)aceticacid', 'Acetic acid, 4-chlorophenyl-', 'DTXSID7062031', '2-(4-chlorophenyl) acetic acid', '2-(4-chlorophenyl)-acetic acid', 'BDBM16427', 'CHEBI:30749', 'BCP21026', 'NSC14285', 'AKOS000119602', 'AC-2907', 'BS-3929', 'CS-W010778', 'HY-W010062', 'PD158271', 'FT-0618247', 'NS00015320', 'EN300-20301', 'A22032', 'C-5260', 'C03077', 'D70527', '4-Chlorophenylacetic acid, ReagentPlus(R), 99%', 'A908337', 'Q27104143', 'F0001-0673', 'Z104477676', '4-Chlorophenylacetic acid, Vetec(TM) reagent grade, 98%', '67EF95C4-F494-4586-880F-393BCD1F8F3D', 'InChI=1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11', 'ACT12867', 'STK498738', '4-Chlorophenylacetic acid', '4-Chlorophenylacetic acid', '1878-66-6']	170.013457	1.91239	missing	mcebio	pluskal_mce_1D2_B21_id
BHHGXPLMPWCGHP-UHFFFAOYSA-N	BHHGXPLMPWCGHP	NCCc1ccccc1	NCCc1ccccc1	Phenethylamine	['Phenethylamine', '2-phenylethylamine', '2-Phenylethanamine', '64-04-0', 'Benzeneethanamine', '2-Phenethylamine', 'phenylethylamine', 'beta-phenylethylamine', 'beta-Phenethylamine', '1-Amino-2-phenylethane', 'beta-Aminoethylbenzene', '(2-Aminoethyl)benzene', '1-Phenyl-2-aminoethane', '2-Amino-1-phenylethane', 'Ethanamine, 2-phenyl-', 'Ethylamine, 2-phenyl-', '1-Phenyl-2-amino-athan', '2-Fenylethylamin', '2-Amino-fenylethan', '2-Phenylethan-1-Amine', 'PHENETHYLAMINE, BETA', 'b-phenylethylamine', '2-phenyl-d5-ethylamine', '2-Fenylethylamin [Czech]', 'beta-Phenylaethylamin', '2-Amino-fenylethan [Czech]', '.beta.-Phenylethylamine', 'beta-Phenylaethylamin [German]', 'FEMA No. 3220', '2-Aminoethylbenzene', '1-Phenyl-2-amino-athan [German]', '.beta.-Phenethylamine', 'NSC 10811', 'phenethyl-amine', '.beta.-Aminoethylbenzene', 'HSDB 3526', '1tnj', '1utm', '1uto', 'b-aminoethylbenzene', 'EINECS 200-574-4', 'UNII-327C7L2BXQ', 'MFCD00008184', 'BRN 0507488', '327C7L2BXQ', 'omega-Phenylethylamine', 'CHEBI:18397', 'AI3-03117', '.beta.-Phenylaethylamin', '.omega.-Phenylethylamine', 'NSC-10811', '912627-99-7', 'CHEMBL610', 'DTXSID5058773', 'EC 200-574-4', 'PHENETHYLAMINE, HYDROCHLORIDE', '2-PHENYLETHYL-1,1,2,2-D4-AMINE', 'beta-phenylaethylamin (german)', 'phenethyl amine', '1-Phenyl-2-amino-athan (GERMAN)', '.beta.-Phenylathylaminhydrochlorid', 'SMR000471837', 'PHEA', 'phenethylamin', 'phenethylarnine', 'b-phenethylamine', 'N-phenethylamine', 'Phenylethyl amine', 'b-phenylaethylamin', 'benzene-ethanamine', '2-penylethylamine', 'beta Phenethylamine', '2-phenylethaneamine', '2-phenylethariamine', '2-phenyl-ethylamine', '2-phenyl-Ethanamine', '2-Phenylethyl amine', 'N-Benzylmethyl-amine', '14C-phenylethylamine', '(2-phenylethyl)amine', '2-(phenyl)ethylamine', '2-Phenylethanamine #', '2-(aminoethyl)benzene', 'Phenethylamine, 99%', 'Phenethylamine, .beta.', '2-Phenethylamine, liquid', 'Phenethylamine, >=99%', '1-Phenyl-2-amino-aethan', 'SCHEMBL968', 'bmse000377', 'PHENETHYLAMINE [MI]', 'b-phenylaethylamin (german)', 'WLN: Z2R', 'PHENETHYLAMINE [FHFI]', 'MLS001066395', 'MLS001075768', 'SCHEMBL330324', 'GTPL2144', 'PHENETHYLAMINE [WHO-DD]', 'DTXCID3044172', 'BDBM10758', '2-PHENYLETHYLAMINE [HSDB]', 'HMS2267J14', 'HMS3886K21', 'AMY39444', 'NSC10811', 'STR01455', 's5347', '2-Phenethylamine, analytical standard', '2-phenylethanamine (ACD/Name 4.0)', '2-phenylethylamine (ACD/Name 4.0)', 'AKOS000119084', 'CCG-266078', 'CS-W011199', 'DB04325', 'HY-W010483', 'NCGC00163366-01', 'NS00010853', 'P0085', 'C05332', 'D78532', 'Q407411', 'Q-201553', 'Phenethylamine, purified by redistillation, >=99.5%', '60BC7032-7CEC-4B97-B365-EA6E475E6E3C', 'InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H', 'Phenethyl-2-[13C]-amine', 'Phenethyl-1,2-[13C2]-amine', 'ACT01135', 'STL264196', 'DB-002852', 'Phenethylamine', '2-Phenylethylamine', '64-04-0']	121.089149	1.13309	positive	mcebio	pluskal_mce_1D2_B21_id
RRBMVWQICIXSEO-UHFFFAOYSA-N	RRBMVWQICIXSEO	Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	TETRACHLOROCATECHOL	['TETRACHLOROCATECHOL', '1198-55-6', '3,4,5,6-tetrachlorobenzene-1,2-diol', 'Tetrachloropyrocatechol', 'Tetrachloro-1,2-benzenediol', '1,2-Benzenediol, 3,4,5,6-tetrachloro-', '3,4,5,6-Tetrachlorocatechol', 'Pyrocatechol, tetrachloro-', '3,4,5,6-Tetrachloro-1,2-benzenediol', 'Tetrachlorpyrokatechin', 'Tetrachlorpyrokatechol', '3,4,5,6-Tetrachloro-benzene-1,2-diol', '5REG09UJO0', 'MFCD00002190', 'NSC-29027', 'Tetrachlorpyrokatechin [Czech]', 'Tetrachlorpyrokatechol [Czech]', 'CCRIS 4061', 'NSC 29027', 'UNII-5REG09UJO0', 'C6H2Cl4O2', 'BRN 1876366', 'SCHEMBL68786', 'DTXSID4022151', 'CHEBI:26889', 'AMY13239', 'NSC29027', 'TETRACHLOROBENZENE-1,2-DIOL', 'AKOS000121218', 'CS-W006000', 'DS-4828', 'HY-W006000', 'SY113179', 'FT-0659084', 'NS00002779', 'T3627', 'EN300-21597', 'C18240', 'Tetrachlorocatechol, technical, >=95.0% (HPLC)', 'J-524850', 'Q27109925', 'F0001-0325', 'Z104503558', '54162-26-4', 'DS-004633', 'TETRACHLOROCATECHOL', 'Tetrachlorocatechol', '1198-55-6']	245.88089	2.78658	negative	mcebio	pluskal_mce_1D2_B21_id
ADVGKWPZRIDURE-UHFFFAOYSA-N	ADVGKWPZRIDURE	CC(=O)Nc1ccccc1O	CC(=O)Nc1ccccc1O	2-Acetamidophenol	"['2-Acetamidophenol', 'N-(2-Hydroxyphenyl)acetamide', '614-80-2', 'o-Hydroxyacetanilide', ""2'-Hydroxyacetanilide"", '2-Hydroxyacetanilide', '2-Acetaminophenol', 'o-Acetamidophenol', 'o-(Acetylamino)phenol', '2-(Acetylamino)phenol', 'o-Acetaminophenol', 'N-Acetyl-o-aminophenol', 'N-Acetyl-2-aminophenol', 'Acet-o-aminofenol', ""Acetanilide, 2'-hydroxy-"", 'Acetamide, N-(2-hydroxyphenyl)-', 'Phenol, 2-acetamido-', 'o-Acetylaminofenol', 'NSC 3989', 'MFCD00002181', 'N-(2-hydroxyphenyl)ethanamide', '2-Hydroxyanilid kyseliny octove', 'MLS000069599', '2-(N-ACETYLAMINO)PHENOL', 'SMR000059037', '4AS8989RNI', 'DTXSID8022082', 'CHEBI:88870', 'NSC-3989', 'N-(2-Hydroxyphenyl)acetamide (2-Acetamidophenol)', '57047-65-1', 'Acetylaminophenol', 'Acet-o-aminofenol [Czech]', 'o-Acetylaminofenol [Czech]', 'N-Phenylglycolamide', '2-Acetamido phenol', 'ar-Hydroxyacetanilide', 'Glycolic acid anilide', 'Paracetamol Impurity A', 'EINECS 210-396-9', 'BRN 0607592', 'UNII-4AS8989RNI', '2-Hydroxyanilid kyseliny octove [Czech]', 'Orthocetamol', 'AI3-01928', '2-acetamido-phenol', '9KS', 'NSC 99271', 'BRN 1210581', 'Opera_ID_1257', '2-Acetamidophenol, 97%', '2-(N-acetylamino)-phenol', 'WLN: QR BMV1', 'SCHEMBL79487', '3-13-00-00778 (Beilstein Handbook Reference)', 'cid_11972', 'MLS001066417', 'HYDROXYACETANILIDE, O-', 'Acetamide, N-(hydroxyphenyl)-', 'DTXCID402082', 'ACETANILIDE, O-HYDROXY-', 'CHEMBL1456301', 'BDBM60355', 'N-(2-Hydroxyphenyl)acetamide #', 'NSC3989', 'CHEBI:143107', 'HMS1715J07', 'HMS2235M05', 'HMS3370F05', 'Tox21_302185', 'AKOS000319633', 'AB00212', 'CS-W016316', 'HY-W015600', 'NCGC00257536-01', 'AC-13288', 'AS-15275', 'CAS-614-80-2', 'SY004721', 'FT-0610936', 'H0189', 'NS00006277', 'PARACETAMOL IMPURITY A [EP IMPURITY]', 'EN300-17802', 'A21438', 'O11987', '4-12-00-00879 (Beilstein Handbook Reference)', 'A833255', 'AG-996/01589028', 'W-105151', 'Q27160885', 'Z57040482', '(R)-3-Amino-3-(4-trifluoromethyl-phenyl)-propionicacid', 'F1962-0202', '2-Acetamidophenol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10', 'Acetamidophenol', 'STL182726', 'DB-002416', '2-Acetamidophenol', '2-Acetamidophenol', '614-80-2']"	151.063329	0.5075799999999999	negative	mcebio	pluskal_mce_1D2_B21_id
WWOBYPKUYODHDG-UHFFFAOYSA-N	WWOBYPKUYODHDG	Oc1c(O)cc(Cl)cc1	Oc1c(O)cc(Cl)cc1	4-Chlorocatechol	['4-Chlorocatechol', '4-chlorobenzene-1,2-diol', '2138-22-9', '4-Chloropyrocatechol', '4-Chloro-1,2-benzenediol', '1,2-Benzenediol, 4-chloro-', 'Pyrocatechol, 4-chloro-', '4-CHLORO-1,2-DIHYDROXYBENZENE', '4-Chloro-benzene-1,2-diol', 'I01EXU3P3J', '4-Chloro catechol', '4CL', 'EINECS 218-381-9', '4-Chloro-Pyrocatechol', 'BRN 1907691', '4-Chlorocatechol, 97%', 'bmse000420', 'UNII-I01EXU3P3J', 'SCHEMBL70036', '4-chloranylbenzene-1,2-diol', '4-Chloro-1,2-benzenediol #', 'DTXSID7022176', 'CHEBI:27772', 'CAA13822', 'MFCD00059614', 'AKOS015889818', 'PD157484', 'HY-133597', 'CS-0128330', 'FT-0618259', 'NS00026852', 'C02375', 'EN300-114668', '4-06-00-05614 (Beilstein Handbook Reference)', 'A815301', 'J-014023', 'Q27103321', 'InChI=1/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9', '1,2-Benzenediol, 4-chloro-; Pyrocatechol, 4-chloro- (6CI,7CI,8CI); 4-Chloro-1,2-benzenediol; 4-Chloro-1,2-dihydroxybenzene; 4-Chlorocatechol; 4-Chloropyrocatechol', '3,4-Dihydroxychlorobenzene', 'DB-045563', '4-Chlorocatechol', '4-Chlorocatechol', '2138-22-9']	143.997807	0.8263799999999999	negative	mcebio	pluskal_mce_1D2_B21_id
BCYWDUVHAPHGIP-UHFFFAOYSA-N	BCYWDUVHAPHGIP	OB(O)c1cnc(Br)cc1	OB(O)c1cnc(Br)cc1	223463-14-7	['223463-14-7', '2-Bromopyridine-5-boronic acid', '(6-bromopyridin-3-yl)boronic Acid', '6-BROMOPYRIDINE-3-BORONIC ACID', 'BPBA', '6-Bromopyridin-3-ylboronic acid', '2-Bromo-5-pyridylboronic acid', '2-Bromopyridyl-5-boronic acid', '2-Bromo-5-pyridineboronic Acid', '6-BROMO-3-PYRIDINYLBORONIC ACID', '6-BROMOPYRIDIN-3-YL-3-BORONIC ACID', 'MFCD03411558', '2-bromo-5-pyridine boronoc acid', '6-bromopyridin-3-lboronic acid', 'Boronic acid, (6-bromo-3-pyridinyl)-', '6-Bromo-3-pyridylboronic Acid', '6-Bromo-pyridine-3-boronic acid', 'SCHEMBL181140', 'CHEMBL3236616', 'DTXSID70376380', '(6-bromopyridin-3-yl)boronicAcid', 'BCYWDUVHAPHGIP-UHFFFAOYSA-N', '(6-bromo-3-pyridinyl)boronic acid', 'BCP28751', 'AKOS002670073', 'AB14131', 'AC-6991', 'CS-W015531', 'GS-6517', 'HY-W014815', 'SY017261', '6-Bromo-3-pyridinylboronic acid, >=95%', 'A4799', 'AM20050967', 'B3307', 'FT-0601779', 'EN300-107963', 'J-014652', 'J-518457', 'Z1269166001', '6-bromopyridin-3-ylboronic acid;2-Bromopyridine-5-boronic acid', '6-Bromo-3-pyridinylboronic acid, for HPLC derivatization, >=98.0% (HPLC)', 'ACT05284', 'ACT11054', 'boronic acid,b-(6-bromo-3-pyridinyl)-', 'DB-024860', '223463-14-7', 'BPBA', '223463-14-7']	200.959671	-0.4761000000000002	both	mcebio	pluskal_mce_1D2_B21_id
YDMJAALVMGFGRY-UHFFFAOYSA-N	YDMJAALVMGFGRY	Nc1c(C(=O)Nc2ccncc2)cc(-c2cc(N3CCNCC3)ccc2)cn1	Nc1c(C(=O)Nc2ccncc2)cc(-c2cc(N3CCNCC3)ccc2)cn1	PKC-iota inhibitor 1	['PKC-iota inhibitor 1', '2328094-11-5', '2-Amino-5-(3-(piperazin-1-yl)phenyl)-N-(pyridin-4-yl)nicotinamide', 'CHEMBL4471416', '2-amino-5-(3-piperazin-1-ylphenyl)-N-pyridin-4-ylpyridine-3-carboxamide', '2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide', 'EX-A4399', 'BDBM50526582', 'AKOS040759518', 'BS-46185', 'HY-126146', 'CS-0090792', 'E75238', 'PKC-iota inhibitor 1', 'PKC-iota inhibitor 1', '2328094-11-5']	374.185509	0.8111399999999995	both	mcebio	pluskal_mce_1D2_B21_id
MCYHPZGUONZRGO-VKHMYHEASA-N	MCYHPZGUONZRGO	COC(=O)C(N)CS	COC(=O)[C@@H](N)CS	mecysteine	['mecysteine', 'Cysteine methyl ester', 'Methyl L-cysteinate', '2485-62-3', 'Methyl Cysteine', 'methyl (2R)-2-amino-3-sulfanylpropanoate', 'Mecysteinum', 'Mecisteina', 'O-METHYLCYSTEINE', 'Methyl (R)-cysteinate', 'Methyl ester of cysteine', 'L-Cysteine, methyl ester', 'Mecysteine [INN]', 'L-CYSTEINE METHYL ESTER', 'Acthiol J', 'RQ6L463N3B', 'methyl cysteinate', 'CHEBI:41531', 'Mecysteine (INN)', 'Mecysteine [INN:BAN]', 'NCGC00166005-01', 'Mecysteinum [INN-Latin]', 'Mecisteina [INN-Spanish]', 'Cysteine, methyl ester, L-', 'UNII-RQ6L463N3B', 'SR-01000695426', 'EINECS 219-625-7', 'Methyl 2-amino-3-mercaptopropionate', 'H-Cys-OMe', 'l-cycteine methyl ester', 'MECYSTEINE [MI]', 'MECYSTEINE [WHO-DD]', 'SCHEMBL94255', 'CHEMBL1231844', 'DTXSID8048365', 'BDBM79407', 'cid_2733208', 'AKOS025312501', 'Methyl 2-amino-3-sulfanylpropanoate #', 'methyl(2R)-2-amino-3-sulfanylpropanoate', 'NCGC00166005-02', 'methyl (2R)-2-amino-3-sulfanyl-propanoate', 'NS00081906', 'D08164', 'EN300-194214', 'SR-01000695426-3', 'Q27120429', 'methyl (2R)-2-azanyl-3-sulfanyl-propanoate;hydrochloride', '(2R)-2-amino-3-mercapto-propionic acid methyl ester;hydrochloride', '(2R)-2-amino-3-mercaptopropanoic acid methyl ester;hydrochloride', 'H-Cys-OMe.HCl', '18598-63-5', 'L-Cysteine methyl', 'methyl (2R)-2-amino-3-sulfanylpropanoate,hydrochloride', 'L-Cysteine methyl ester (hydrochloride)', 'L-CYSTEINE METHYL ESTER HYDROCHLORIDE', 'Mecysteine hydrochloride', 'Methyl L-cysteinate hydrochloride', 'Acdrile', 'Actiol', 'L-Cystein methyl ester hydrochloride', '(R)-Methyl 2-amino-3-mercaptopropanoate hydrochloride', 'MLS000028400', 'DTXSID9046520', 'methyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride', 'L-Cysteine, methyl ester, dihydrochloride', 'SMR000058406', 'Cysteine, methyl ester, hydrochloride', '(R)-Cysteine methyl ester hydrochloride', 'L-Cysteine, methyl ester, hydrochloride', '871018-11-0', '(R)-METHYL 2-AMINO-3-MERCAPTOPROPANOATE HCL', 'Cysteine, methyl ester, hydrochloride (1:1)', 'Methyl L-cysteine hydrochloride (JAN)', 'H-Cys-OMe HCl', 'L-Cys-OMe.HCl', 'METHYL L-CYSTEINE HYDROCHLORIDE [JAN]', '33RG619160', 'MFCD00038985', 'NSC-161611', 'cysteine methyl ester hydrochloride', 'Visclair (TN)', 'L-Cys-OMe hydrochloride', 'Methyl L-cysteinate HCl', 'Opera_ID_1638', '(R)-methyl 2-amino-3-mercaptopropanoate', 'Cysteine Methyl-Ester HCl', 'SCHEMBL21033', 'MLS002207278', 'Methyl L-cysteine hydrochloride', 'CHEMBL1426508', 'DTXCID7026520', 'methyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride', 'CHEBI:31806', 'ACT07406', 'HY-B1038', 'L-cysteine methylester hydrochloride', 'Tox21_112287', 'MECYSTEINE HYDROCHLORIDE [MI]', 'AKOS015846052', 'AKOS015892736', 'AC-8650', 'CS-4557', 'FD21234', 'cysteine methyl ester hydrochloride salt', 'MECYSTEINE HYDROCHLORIDE [MART.]', 'MECYSTEINE HYDROCHLORIDE [WHO-DD]', 'AS-12760', 'BP-10751', 'L-Cysteine Methyl Ester Hydrochloride,(S)', 'CAS-18598-63-5', 'L-Cysteine methyl ester hydrochloride, 98%', 'AM20090085', 'L-Cysteine methyl ester hydrochloride(Acdrile)', 'D01574', 'EN300-198450', 'A812991', 'J-011931', 'J-521635', 'SR-01000695426-2', 'Q27256295', 'Z1741970632', 'METHYL (R)-2-AMINO-3-MERCAPTOPROPANOATE HYDROCHLORIDE', 'mecysteine', 'L-Cysteine methyl ester (hydrochloride)', '18598-63-5']	135.0354	-0.5834999999999999	missing	mcebio	pluskal_mce_1D2_B21_id
YGCFIWIQZPHFLU-UHFFFAOYSA-N	YGCFIWIQZPHFLU	CC1=CC(=O)NS(=O)(=O)O1	CC1=CC(=O)NS(=O)(=O)O1	ACESULFAME	['ACESULFAME', '33665-90-6', 'Acetosulfam', '6-Methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide', '6-methyl-2,2-dioxooxathiazin-4-one', 'Acesulfamum', 'Acesulfamo', 'Acesulfame potassium', '6-Methyl-3,4-dihydro-1,2,3-oxathiazin-4-one 2,2-dioxide', 'CHEBI:83501', 'MA3UYZ6K1H', '6-Methyl-1,2,3-oxathiazin-4(3H)-on 2,2-dioxid', '1,2,3-Oxathiazin-4(3H)-one, 6-methyl-, 2,2-dioxide', '3,4-Dihydro-6-methyl-1,2,3-oxathiazin-4-one-2,2-dioxide', '6-methyl-3,4-dihydro-1,2lambda6,3-oxathiazine-2,2,4-trione', 'Acesulfame-potassium', 'acetosulfame', 'Acesulfame [BAN:INN]', 'Acesulfame [INN:BAN]', 'Acesulfamum [INN-Latin]', 'UNII-MA3UYZ6K1H', 'Acesulfamo [INN-Spanish]', 'HSDB 3914', 'AUD', 'Acesulfame Form II', 'EINECS 251-622-6', '3,4-Dihydro-6-methyl-1,2,3-oxathiazin-4-one 2,2-dioxide', 'ACESULFAME [II]', 'ACESULFAME [MI]', 'ACESULFAME [INN]', 'ACESULFAME [HSDB]', 'SCHEMBL3551', 'ACESULFAME [WHO-DD]', 'CHEMBL176687', 'DTXSID0048006', 'SCHEMBL12166504', 'GTPL12460', 'YGCFIWIQZPHFLU-UHFFFAOYSA-N', 'BDBM50367132', 'AKOS006273139', 'HY-W550739', 'VS-13634', 'CS-0662986', 'FT-0652563', 'NS00000381', 'E80533', 'EN300-6979374', 'Q2823822', 'Z1198155502', '6-Methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide, 9CI', '6-methyl-3,4-dihydro-1,2??,3-oxathiazine-2,2,4-trione', '6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione', '6-methyl-3,4-dihydro-1,2$l^{6},3-oxathiazine-2,2,4-trione', '6-methyl-3,4-dihydro-1,2,3-oxa-thiazin-4-one 2,2-dioxide', 'BBL036697', 'STL559076', '[4(3H)-Oxo-6-methyl-1,2,3-oxathiazine 2,2-dioxide]-3-ide', '55589-62-3', 'Acesulfame (potassium)', 'Acesulfame K', 'potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide', 'Acesulfame-K', '6-Methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide potassium salt', 'Otizon', 'Potassium acesulfamate', 'potassium;6-methyl-2,2-dioxo-1-oxa-2lambda6-thia-3-azanidacyclohex-5-en-4-one', 'Acesulfame potassium salt', 'DTXSID1030606', 'Sunett d', 'E 950', 'NCGC00090729-01', 'DTXCID9010606', 'Acesulfame potassium (NF)', 'INS NO.950', 'INS-950', 'Potassium 6-methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide', 'CAS-55589-62-3', '1,2,3-Oxathiazin-4(3H)-one, 6-methyl-, 2,2-dioxide, potassium salt', 'NSC-760104', 'E950', 'E-950', 'Acesulfamepotassium', 'potassium;6-methyl-2,2-dioxo-1-oxa-2?^{6}-thia-3-azanidacyclohex-5-en-4-one', 'H-D-TRP-OETHCL', 'MLS006010910', 'CHEMBL1351474', 'Acesulfame K, analytical standard', 'CHEBI:184415', 'HMS3264B22', 'HY-D0195', 'Tox21_111001', 'Tox21_202423', 'Tox21_303370', 'MFCD00043833', 'AKOS016015051', 'AKOS025310719', 'CCG-213614', 'NCGC00090729-02', 'NCGC00257361-01', 'NCGC00259972-01', 'AS-12294', 'SMR001595518', 'Acesulfame K, for food analysis, >=99.0%', 'CS-0010111', 'FT-0621718', 'A16389', 'D08836', 'Acesulfame potassium 1000 microg/mL in Acetonitrile', 'Acesulfame potassium, European Pharmacopoeia (EP) Reference Standard', 'Acesulfame potassium, United States Pharmacopeia (USP) Reference Standard', 'Acesulfame K, Pharmaceutical Secondary Standard; Certified Reference Material', 'ACESULFAME', 'Acesulfame (potassium)', '55589-62-3']	162.993929	-0.7185999999999999	negative	mcebio	pluskal_mce_1D2_B22_id
HLIAVLHNDJUHFG-HOTGVXAUSA-N	HLIAVLHNDJUHFG	COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCC(C)(C)C	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C	Neotame	['Neotame', '165450-17-9', '(S)-3-((3,3-Dimethylbutyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid', 'VJ597D52EX', 'NC 00723', 'HSDB 7965', 'NC-00723', 'L-Phenylalanine, N-(3,3-dimethylbutyl)-L-alpha-aspartyl-, 2-methyl ester', 'Neotame [NF]', 'N-(N-(3,3-dimethylbutyl)-L-alpha-aspartyl)-L-phenylalanine 1-methyl ester', 'UNII-VJ597D52EX', 'MFCD09039056', 'NEOTAME [FHFI]', 'NEOTAME [INCI]', 'NEOTAME [FCC]', 'NEOTAME [II]', 'NEOTAME [MI]', 'NEOTAME [MART.]', 'NEOTAME [USP-RS]', 'MIRASEE 200', 'SCHEMBL4311', 'Neotame, analytical standard', 'INS NO.961', 'CHEMBL3718532', 'CHEBI:83503', 'DTXSID50167950', 'INS-961', 'HLIAVLHNDJUHFG-HOTGVXAUSA-N', 'Neotame 1000 microg/mL in Water', 's4442', 'AKOS016842430', 'AM84564', 'BCP9000982', 'CS-W011769', 'GS-3213', 'HY-W011053', '(3S)-3-[(3,3-dimethylbutyl)amino]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid', 'BCP0726000005', 'E 961', 'E-961', 'N1112', 'A810640', 'Q415698', 'J-010204', 'methyl N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalaninate', 'N-[N-(3,3-dimethylbutyl)-L-alpha-aspartyl]-L-phenylalanine methyl ester', 'L-PHENYLALANINE, N-(N-(3,3-DIMETHYLBUTYL)-L-.ALPHA.-ASPARTYL)-1-METHYL ESTER', 'N-(N-(3,3-DIMETHYLBUTYL)-L-.ALPHA.-ASPARTYL)-L-PHENYLALANINE 1-METHYL ESTER', '(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid', '(3S)-4-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-3-(3,3-dimethylbutylamino)-4-oxo-butanoic acid', '(S)-3-((3,3-Dimethylbutyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoicacid', '(S)-3-((3,3-Dimethylbutyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic ac', 'NEOTAME (200 MG)', 'Neotame', 'Neotame', '165450-17-9']	378.215472	1.701289999999999	both	mcebio	pluskal_mce_1D2_B22_id
LJOQGZACKSYWCH-WZBLMQSHSA-N	LJOQGZACKSYWCH	CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1c2cc(OC)ccc2ncc1	HYDROQUININE	"['HYDROQUININE', 'Dihydroquinine', '522-66-7', '(1R)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol', '(-)-Dihydroquinine', 'hydroquinidine', '31J3Q51T6L', '(R)-((1S,2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol', '(-)-hydroquinine', '10,11-dihydroquinine', '(-)-10,11-dihydroquinine', 'Hydrochinin', 'Quinine, 10,11-dihydro-', 'UNII-31J3Q51T6L', 'MFCD00151107', 'NSC-41799', 'C20H26N2O2', 'EINECS 208-334-0', 'NSC 41799', 'Hydroquinine, 98%', 'Dihydroquinidine;(+)-Hydroquinidine;Hydroconquinine', 'HYDROQUININE [MI]', 'HYDROQUININE [WHO-DD]', 'SCHEMBL109600', ""Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (8.alpha.,9R)-"", 'CHEMBL588934', 'MEGxp0_001893', 'DIHYDROQUININE [WHO-IP]', 'ACon1_002104', 'DTXSID70878516', 'CHEBI:135994', 'LJOQGZACKSYWCH-WZBLMQSHSA-N', 'AKOS015920285', 'DB13718', '(-)-Dihydroquinine, analytical standard', '(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol', 'NCGC00179825-01', 'NCGC00385355-01', 'AC-30190', 'QUINIDINE SULFATE IMPURITY C [WHO-IP]', 'QUININE BISULFATE IMPURITY C [WHO-IP]', 'D70296', 'EN300-1710087', 'QUININE SULFATE IMPURITY C [EP IMPURITY]', ""(8a,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol"", 'Q5276450', 'BRD-K13794225-001-01-5', 'QUININE HYDROCHLORIDE IMPURITY C [EP IMPURITY]', ""(8alpha,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol"", 'Z3234911758', 'QUININE BISULFATE HEPTAHYDRATE IMPURITY C [WHO-IP]', ""Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (8alpha,9R)-"", 'inverted exclamation markY95.0% (sum of enantiomers, HPLC)', ""(8.ALPHA.,9R)-10,11-DIHYDRO-6'-METHOXYCINCHONAN-9-OL"", '(R)-((2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol', '(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', '(R)-((2S,4S,5R)-5-ETHYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(6-METHOXYQUINOLIN-4-YL)METHANOL [WHO-IP]', '23495-98-9', '1435-55-8', 'HYDROQUININE', 'Hydroquinine', '522-66-7']"	326.199428	2.4516600000000004	positive	mcebio	pluskal_mce_1D2_B22_id
WJUFSDZVCOTFON-UHFFFAOYSA-N	WJUFSDZVCOTFON	COc1c(OC)cc(C=O)cc1	COc1c(OC)cc(C=O)cc1	3,4-Dimethoxybenzaldehyde	['3,4-Dimethoxybenzaldehyde', 'VERATRALDEHYDE', '120-14-9', 'Veratric aldehyde', 'Methylvanillin', 'Benzaldehyde, 3,4-dimethoxy-', 'Vanillin methyl ether', 'Veratral', 'Veratrum aldehyde', 'Veratryl aldehyde', 'p-Veratric aldehyde', '4-O-Methylvanillin', '3,4-Dimethoxy benzaldehyde', '3,4-Dimethoxybenzenecarbonal', 'Protocatechualdehyde dimethyl ether', 'Protocatechuic aldehyde dimethyl ether', '3,4-DIMETHOXY-BENZALDEHYDE', 'Protocatechuecaldehyde dimethyl ether', 'MFCD00003363', 'NSC 24521', 'FEMA No. 3109', '3, 4-Dimethoxybenzaldehyde', 'UI88P68JZD', 'DTXSID7026285', 'CHEBI:17098', 'NSC-8500', 'NSC-24521', 'Benzaldehyde, 3-methoxy-4-(methoxy-d3)-', 'Benzaldehyde,4-dimethoxy-', 'WLN: VHR CO1 DO1', 'DTXCID406285', 'Methyl vanillin', 'CAS-120-14-9', 'CCRIS 6285', 'EINECS 204-373-2', 'UNII-UI88P68JZD', 'BRN 0473899', 'veratrumald', 'ratryl aldehyde', 'Veratrumaldehyde', 'AI3-08099', 'FEMA 3109', '3,4-dimethoxy', '3,4dimethoxybenzaldehyde', '3,4-dimethoxybenzaldehyde (veratraldehyde)', '3,4-dimethoxybenzaldeyde', '3,4 dimethoxybenzaldehyde', '3,4-dimethoxybenzaidehyde', '4,3-dimethoxybenzaldehyde', '4,5-dimethoxybenzaldehyde', 'bmse010220', 'VERATRALDEHYDE [MI]', 'VERATRALDEHYDE [FCC]', 'SCHEMBL25202', 'VERATRALDEHYDE [FHFI]', 'Veratraldehyde, >=98%, FG', 'CHEMBL1088937', 'NSC8500', '3,4-Dimethoxybenzaldehyde, 99%', 'HY-N1096', 'NSC24521', 'Tox21_201566', 'Tox21_303074', 's3214', 'AKOS000118989', 'CS-W019906', 'Dimethoxy-Benzaldehyde-O-Methylvanillin', 'NCGC00091642-01', 'NCGC00091642-02', 'NCGC00091642-03', 'NCGC00257217-01', 'NCGC00259115-01', 'AC-10201', 'AC-34441', 'AS-11996', 'SY004136', 'Benzaldehyde, 3,4-dimethoxy-veratraldehyde', 'Veratraldehyde (3,4-Dimethoxybenzaldehyde)', 'AM20050100', 'D0507', 'FT-0600118', 'FT-0667232', 'NS00013328', 'EN300-16145', 'C02201', 'AH-034/32845024', 'Q414395', 'W-108485', 'Z53837671', 'F2190-0618', 'VERAPAMIL HYDROCHLORIDE IMPURITY G [EP IMPURITY]', 'InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H', 'Veratraldehyde-[alpha-13C]', 'ACT06905', 'BBL010373', 'STK188425', 'DB-014213', '3,4-Dimethoxybenzaldehyde', 'Veratraldehyde', '120-14-9']	166.062994	0.53677	missing	mcebio	pluskal_mce_1D2_B22_id
KZJWDPNRJALLNS-VJSFXXLFSA-N	KZJWDPNRJALLNS	CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	BETA-SITOSTEROL	['BETA-SITOSTEROL', 'Sitosterol', '83-46-5', 'Cupreol', 'Azuprostat', '22,23-Dihydrostigmasterol', 'Quebrachol', 'Cinchol', 'Triastonal', 'Rhamnol', 'beta-Sitosterin', 'Nimbosterol', 'Prostasal', 'alpha-Dihydrofucosterol', 'Harzol', 'B-Sitosterol', '(-)-beta-Sitosterol', 'Sito-Lande', '24alpha-Ethylcholesterol', 'Betaprost', 'beta Sitosterol', 'Stigmast-5-en-3beta-ol', '(24R)-Ethylcholest-5-en-3beta-ol', 'alpha-Phytosterol', 'Angelicin (steroid)', 'sitosterin', '(3beta)-Stigmast-5-en-3-ol', 'Sobatum', '(24R)-Stigmast-5-en-3beta-ol', 'Beta-sistosterol', 'SKF 14463', 'SITOSTEROL, BETA-', 'SITOSTEROL, BETA', 'CHEBI:27693', 'NSC8096', '24-alpha-Ethylcholesterol', 'Stigmast-5-en-3-ol, (3beta)-', 'a-Dihydrofucosterol', 'UNII-S347WMO6M4', 'Phytosterol', 'delta5-Stigmasten-3-beta-ol', 'CCRIS 5529', 'S347WMO6M4', 'DTXSID5022481', 'Stigmasterol, 22,23-dihydro-', '(3-beta)-Stigmast-5-en-3-ol', 'NSC 8096', 'NSC-8096', '.alpha.-Dihydrofucosterol', 'EINECS 201-480-6', 'NSC 18173', 'NSC-18173', 'NSC-49083', 'AI3-26020', 'CHEMBL221542', 'DTXCID802481', '.beta.-Sitosterol', 'NSC18173', 'NSC49083', '.alpha.-Phytosterol', 'Sitosterol, .beta.', 'Stigmasterol,23-dihydro-', 'SITOSTEROL (MART.)', 'SITOSTEROL [MART.]', 'BETA-SITOSTEROL (USP-RS)', 'BETA-SITOSTEROL [USP-RS]', '.beta.-Sitosterin', 'MFCD00003631', 'Stigmast-5-en-3-ol, (3.beta.)-', '5-Stigmasten-3beta-ol', '(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '24.alpha.-Ethylcholesterol', 'Stigmast-5-en-3-ol, (3b)-', 'Stigmast-5-en-3.beta.-ol', 'SR-05000002307', 'Beta-Sitosterol (purity>98%)', 'Stigmast-5-en-3-beta-ol', 'Sitosterol beta', 'a-Phytosterol', 'b-Sitosterin', 'beta-Phytosterol', 'ss--Sitosterol', 'I2-sitosterol', '.beta.Sitosterin', '.beta.Sitosterol', 'beta -Sitosterol', 'CAS-83-46-5', 'NCGC00095716-01', 'Beta-Sitosterol-2', '(3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '(-)-b-Sitosterol', 'Harzol (TN)', '24a-Ethylcholesterol', 'alpha.Dihydrofucosterol', 'D5-Stigmasten-3b-ol', 'Stigmast-5-en-3b-ol', 'Prestwick0_000985', 'Prestwick1_000985', 'Prestwick2_000985', 'Prestwick3_000985', 'b-Sitosterol (Synthetic)', 'Delta5-Stigmasten-3b-ol', 'beta-Sitosterol, >=70%', 'Beta-sitosterol [WHO-DD]', 'BIDD:PXR0121', 'SCHEMBL16105', '22,23-dihydro-Stigmasterol', 'BSPBio_001049', '3 beta-stigmast-5-en-3-ol', '5-cholesten-24-ethyl-3-ol', 'BIDD:ER0636', 'SPBio_002950', 'BETA-SITOSTEROL [INCI]', 'BPBio1_001155', 'MEGxp0_001710', 'BETA SITOSTEROL [VANDF]', '.BETA.-SITOSTEROL [MI]', '(24R)-Stigmast-5-en-3b-ol', 'ACon1_000287', 'CHEBI:176889', 'KZJWDPNRJALLNS-VJSFXXLFSA-N', 'HMS1571E11', 'HMS2098E11', '(24R)-Ethylcholest-5-en-3b-ol', '24-Ethylcholest-5-en-3.beta.-ol', 'beta-Sitosterol, analytical standard', 'Tox21_111514', 'BDBM50218197', 'beta-Sitosterol, synthetic, >=95%', 'LMST01040129', 'NSC821067', 's2273', 'AKOS005267194', 'delta(SUP 5)-STIGMASTEN-3beta-OL', 'AT37227', 'BETA-SITOSTEROL, 40% (HPLC)', 'CCG-208334', 'DB14038', 'NSC-821067', 'beta-Sitosterol, from soybean, >=96%', 'SMP1_000274', 'NCGC00142598-02', 'NCGC00142598-03', 'NCGC00142598-08', '(3.BETA.)-STIGMAST-5-EN-3-OL', '14-((1S,4R)-4-ethyl-1,5-dimethylhexyl)(1S,5S,10S,11S,2R,14R,15R)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-ol', '1ST40101', 'AC-24183', 'NCI60_041777', 'AB00513984', 'NS00078818', 'S0040', 'beta-SITOSTEROL (CONSTITUENT OF PYGEUM)', '.DELTA.(SUP 5)-STIGMASTEN-3.BETA.-OL', 'C01753', 'D08518', '24beta-ETHYL-delta(SUP 5)-CHOLESTEN-3beta-OL', 'A840577', 'alpha-Dihydrofucosterol, 22,23-Dihydrostigmasterol', 'Q-200712', 'SR-05000002307-2', 'SR-05000002307-3', 'BETA-SITOSTEROL (CONSTITUENT OF SAW PALMETTO)', 'Corn sterilized quantitative extract (beta sitosterol)', 'Q63409374', '.BETA.-SITOSTEROL (CONSTITUENT OF PYGEUM) [DSC]', 'BETA-SITOSTEROL (CONSTITUENT OF STINGING NETTLE)', 'BETA-SITOSTEROL (CONSTITUENT OF SAW PALMETTO) [DSC]', 'BETA-SITOSTEROL,  inverted exclamation markY 98% (HPLC)', 'beta-Sitosterol, analytical standard, from soybean, >=40%', 'beta-Sitosterol, primary pharmaceutical reference standard', '24.BETA.-ETHYL-.DELTA.(SUP 5)-CHOLESTEN-3.BETA.-OL', 'BETA-SITOSTEROL (CONSTITUENT OF STINGING NETTLE) [DSC]', 'Beta-sitosterol, European Pharmacopoeia (EP) Reference Standard', '-Sitosterol (purity>98%);22,23-Dihydrostigmasterol (purity>98%)', 'beta-Sitosterol, United States Pharmacopeia (USP) Reference Standard', 'beta-Sitosterol, certified reference material, 100 mug/mL in chloroform', '(3S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '76772-70-8', 'beta-SITOSTEROL (CONSTITUENT OF ECHINACEA ANGUSTIFOLIA ROOT, ECHINACEA PALLIDA ROOT, ECHINACEA PURPUREA ROOT AND ECHINACEA PURPUREA AERIAL PARTS)', 'beta-Sitosterol (Synthetic)', 'Beta-Sitosterol (purity>75%)', 'β-Sitosterol (purity>75%); 22,23-Dihydrostigmasterol (purity>75%)', 'BETA-SITOSTEROL', 'Beta-Sitosterol (purity>75%)', '83-46-5']	414.386166	8.02480000000001	missing	mcebio	pluskal_mce_1D2_B22_id
JUIKUQOUMZUFQT-UHFFFAOYSA-N	JUIKUQOUMZUFQT	NC(=O)CBr	NC(=O)CBr	2-Bromoacetamide	['2-Bromoacetamide', '683-57-8', 'Bromoacetamide', 'Acetamide, 2-bromo-', '2-Bromo-acetamide', 'alpha-Bromoacetamide', 'CHEMBL60628', '3G598E5OYA', 'MFCD00008025', 'NSC-77371', 'C2H4BrNO', 'NSC 77371', 'BRN 1739073', 'bromacetamid', 'bromacetamide', 'bromoacetoamide', 'bromo acetamide', '2-bromoacetoamide', '2-bromo acetamide', 'NSC77371', '2-Bromoacetamide, 98%', 'UNII-3G598E5OYA', 'SCHEMBL56502', '4-02-00-00530 (Beilstein Handbook Reference)', '.ALPHA.-BROMOACETAMIDE', 'DTXSID3058456', 'SCHEMBL11272353', 'JUIKUQOUMZUFQT-UHFFFAOYSA-', 'BCP21683', 'BDBM50226203', 'AKOS005206831', 'AM85872', 'CS-W007330', 'HY-W007330', 'AS-11383', 'PD158249', 'B2852', 'FT-0611517', 'NS00036549', 'EN300-59858', 'J-508497', 'Bromoacetamide;2-Bromo-acetamide;Acetamide, 2-bromo-', 'F8889-4005', 'InChI=1/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5)', 'DB-020700', '2-Bromoacetamide', '2-Bromoacetamide', '683-57-8']	136.947626	-0.1333999999999999	missing	mcebio	pluskal_mce_1D2_B22_id
XIKIUQUXDNHBFR-UHFFFAOYSA-N	XIKIUQUXDNHBFR	O=C(O)c1ccccc1C(=O)OCc1ccccc1	O=C(O)c1ccccc1C(=O)OCc1ccccc1	Monobenzyl phthalate	['Monobenzyl phthalate', '2528-16-7', 'Phthalic Acid Monobenzyl Ester', 'Mono-benzyl phthalate', 'Benzyl hydrogen phthalate', '2-((Benzyloxy)carbonyl)benzoic acid', '2-phenylmethoxycarbonylbenzoic acid', 'Mono-n-benzyl phthalate', 'Phthalic acid, benzyl ester', '1,2-Benzenedicarboxylic acid, mono(phenylmethyl) ester', '2-[(Benzyloxy)carbonyl]benzoic acid', 'Mono(phenylmethyl) 1,2-benzenedicarboxylate', '27NM8BNV1K', 'DTXSID9043938', 'Phthalic acid, mono-benzyl ester', '2-(benzyloxycarbonyl)benzoic acid', 'MFCD00020279', 'NSC-402008', 'Benzene-1,2-dicarboxylic acid, mono(phenylmethyl) ester', 'Benzene-1,2-dicarboxylic acid, monobenzyl ester', '1,2-Benzenedicarboxylic acid, 1-(phenylmethyl) ester', 'Phthalic acid, mono-benzyl ester 100 microg/mL in Methyl-tert-butyl ether', 'NSC 402008', 'EINECS 219-771-1', 'UNII-27NM8BNV1K', 'BzBP', 'MBeP', '1,2-Benzenedicarboxylic acid, mono(phenylmethyl) ester (9CI); Phthalic acid, benzyl ester (6CI,7CI,8CI); 2-[(Benzyloxy)carbonyl]benzoic acid; Benzyl hydrogen phthalate; Monobenzyl phthalate; NSC 402008', 'mono benzyl phthalate', 'ChemDiv3_000594', 'BENZYLHYDROGENPHTHALAT', 'monobenzyl phthalate (mbzp)', '1, mono(phenylmethyl) ester', 'BIDD:PXR0040', 'CBDivE_003018', 'MLS000104449', 'SCHEMBL116566', '1,2-Benzenedicarboxylic Acid 1-(Phenylmethyl) Ester', '2-benzyloxycarbonylbenzoic acid', 'CHEMBL1466083', 'DTXCID7023938', 'o-(benzyloxycarbonyl)benzoic acid', 'CHEBI:132612', 'XIKIUQUXDNHBFR-UHFFFAOYSA-N', 'HMS1474K22', 'HMS2300N14', '2-((Benzyloxy)carbonyl)benzoicacid', 'Tox21_300626', 'NSC402008', 'AKOS001570006', '2-[(Benzyloxy)carbonyl]benzoic acid #', 'BENZYLHYDROGENPHTHALAT [WHO-DD]', 'CS-W012564', 'HY-W011848', 'NCGC00080394-02', 'NCGC00254352-01', 'AS-47938', 'mono-Benzyl phthalate, analytical standard', 'SMR000054384', 'CAS-2528-16-7', 'FT-0634345', 'FT-0672455', 'NS00010913', 'P1191', 'A18530', 'F17052', 'SR-01000399402', 'J-015907', 'SR-01000399402-1', 'BRD-K83275418-001-01-7', 'Q26840961', 'Phthalic acid 1-benzyl', 'STK524189', 'DB-046661', 'Monobenzyl phthalate', 'Monobenzyl phthalate', '2528-16-7']	256.073559	2.5776700000000003	negative	mcebio	pluskal_mce_1D2_B22_id
HNDVDQJCIGZPNO-YFKPBYRVSA-N	HNDVDQJCIGZPNO	NC(Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O	L-histidine	['L-histidine', 'histidine', '71-00-1', 'H-His-OH', 'glyoxaline-5-alanine', 'Anti-rheuma', 'L-(-)-Histidine', 'Istidina', 'S-Histidine', '(L)-Histidine', 'histidina', 'Histidinum', 'HISTIDINE, L-', '(S)-4-(2-Amino-2-carboxyethyl)imidazole', 'Histidine (VAN)', 'FEMA No. 3694', '(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid', 'L-Hisidine', 'L-Histidin', '(S)-alpha-amino-1H-imidazole-4-propanoic acid', 'Histidine [USAN:INN]', 'Histidinum [INN-Latin]', '4-(2-Amino-2-carboxyethyl)imidazole', '(S)-Histidine', 'his', 'Histidina [INN-Spanish]', 'L-beta-(4-Imidazolyl)alanin', '(S)-2-Amino-3-(4-imidazolyl)propionsaeure', 'L-hystidine', 'HSDB 1810', '1H-Imidazole-4-alanine, (S)-', 'AI3-26558', 'EINECS 200-745-3', 'L-beta-(4-Imidazolyl)-alpha-alanin', '(S)-alpha-Amino-1H-imidazole-4-propionic acid', 'L-His', 'L-Alanine, 3-(1H-imidazol-4-yl)-', 'NSC 137773', 'UNII-4QD397987E', 'CHEBI:15971', 'alpha-Amino-4(or 5)-imidazolepropionic acid', 'Histidine (L-Histidine)', 'MFCD00064315', '4QD397987E', 'NSC-137773', 'alpha-Amino-1H-imidazole-4-propionic acid, (S)-', '1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-', '(S)-a-Amino-1H-imidazole-4-propanoic acid', 'DTXSID9023126', '(S)-2-Amino-3-(4-imidazolyl)propionic acid', 'L-Histidine Base', '7006-35-1', 'HISTIDINE (II)', 'HISTIDINE [II]', 'Histidinum (INN-Latin)', 'Histidina (INN-Spanish)', 'HISTIDINE (MART.)', 'HISTIDINE [MART.]', '(2S)-2-amino-3-(imidazol-4-yl)propanoic acid', 'histidin', 'HISTIDINE (EP MONOGRAPH)', 'HISTIDINE [EP MONOGRAPH]', 'HISTIDINE (USP MONOGRAPH)', 'HISTIDINE [USP MONOGRAPH]', 'Histidine, monohydrochloride', 'CHEBI:27570', 'NSC137773', '1hsl', '1lag', '[3H]histidine', 'Histidine,(S)', '[3H]-histidine', '(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride', 'L-His-OH', 'Histidine (USP/INN)', 'HISTIDINE [INN]', 'HISTIDINE [MI]', 'L-Histidine (JP17)', 'L-2-Amino-3-(4-imidazolyl)propionic acid', 'HISTIDINE [HSDB]', 'HISTIDINE [INCI]', 'HISTIDINE [USAN]', 'HISTIDINE [VANDF]', 'Lopac-H-8125', 'bmse000039', 'bmse000976', 'bmse001015', 'L-HISTIDINE [FCC]', 'L-HISTIDINE [JAN]', 'L-Histidine (H-His-OH)', 'amino-4-imidazoleproprionate', 'HISTIDINE [WHO-DD]', 'L-HISTIDINE [FHFI]', 'SCHEMBL3259', 'Lopac0_000566', 'US9138393, Histidine', 'US9144538, Histidine', '(S)1H-Imidazole-4-alanine', 'CHEMBL17962', 'L-HISTIDINE [USP-RS]', '(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid', '(S)-1H-Imidazole-4-alanine', 'BDBM7953', 'DTXCID503126', 'GTPL3310', 'GTPL4670', 'L-Histidine, non-animal source', 'Imidazole C-4(5) deriv. 5', 'amino-4-imidazoleproprionic acid', 'amino-1H-imidazole-4-propanoate', 'Treating Periodontitis Toothpaste', 'L-Histidine, p.a., 98.5%', 'BDBM181118', '3-(1H-imidazol-4-yl)-L-Alanine', 'HY-N0832', 'amino-1H-imidazole-4-propanoic acid', 'AKOS015854051', 'AKOS026676613', 'AM81801', 'CCG-204656', 'CS-7781', 'DB00117', 'SDCCGSBI-0050549.P002', 'SERINE IMPURITY C [EP IMPURITY]', '(S)-a-Amino-1H-imidazole-4-propanoate', 'NCGC00015518-01', 'NCGC00162189-01', 'NCGC00162189-02', 'NCGC00162189-05', 'AC-35086', 'AS-14171', 'CAREDO Treating Periodontitis Toothpastes', '(S)-alpha-Amino-1H-imidazole-4-propanoate', '(S)-alpha-Amino-1H-imidazole-4-propionate', 'L-Histidine, BioUltra, >=99.5% (NT)', 'H0149', 'L-Histidine, SAJ special grade, >=98.5%', 'NS00074195', 'S3989', 'EN300-57334', '(S)-2-Amino-3-(imidazol-4-yl)propanoic acid', 'C00135', 'CAREDO Treating Periodontitis Toothpastes100g', 'D00032', 'D70843', 'H-2310', 'L-Histidine, ReagentPlus(R), >=99% (TLC)', 'M02982', 'L-Histidine, Vetec(TM) reagent grade, >=99%', '(S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid', 'Q485277', 'B81AEDB0-EACA-4296-9BAB-52D60F137FFB', '1H-Imidazole-4-propanoic acid, .alpha.-amino-, (S)-', 'F8881-8926', 'F8889-0575', 'L-Histidine, certified reference material, TraceCERT(R)', 'Z359369984', 'Histidine, European Pharmacopoeia (EP) Reference Standard', 'L-Histidine, United States Pharmacopeia (USP) Reference Standard', 'L-Histidine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Histidine, cell culture tested, meets EP, USP testing specifications, from non-animal source', 'L-Histidine, Cell Culture Reagent', '5934-29-2', 'H-His-OH.HCl.H2O', 'L-Histidine hydrochloride', '645-35-2', '1007-42-7', '(S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride', 'H-His-OH.xHCl', 'Histidine monohydrochloride', 'Histidine HCl', 'Histidine hydrochloride', 'L-Histidine HCl', 'l-Histidine.HCl', 'Histidine, hydrochloride', 'Histidine-L-HCl', 'L-Histidine, hydrochloride (1:1)', 'Histidine hydrochloride, L-', 'L-Histidine, monohydrochloride', 'L-Hisidine monohydrocholoride', 'DTXSID3020700', '(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride', '1D5Q932XM6', '(-)-Histidine monohydrochloride', 'NCGC00093950-01', '(2S)-2-Amino-3-(1H-imidazol-4-yl)-propanoic acid hydrochloride', 'Histidine monohydrochloride, L-(+)-', '(S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid HCl', '(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride', 'L-Histidine hydrochloride (VAN)', 'Histidine hydrochloride (VAN)', 'H-His-OH.HCl', 'DL-Histidine, hydrochloride', 'EINECS 211-438-9', 'NSC 257867', 'UNII-1D5Q932XM6', 'AI3-18473', 'Histidine monohydrochloride [NF]', 'NSC-257867', 'EINECS 213-754-2', 'PHOTONYL', 'L-Histidine, monohydrochloride, hydrate', 'Histidine Hydrochloride(L)', 'propanoic acid hydrochloride', 'SUNACTYL LS 9610', 'HISTIDINE HCL [INCI]', 'OSMHYDRAN LS 8453', 'DTXCID70700', 'SCHEMBL209483', 'L-Histidine Hydrochloride,(S)', 'P.P.A.A.', 'CHEMBL1256578', 'Histidine, hydrochloride (1:1)', 'Histidine, monohydrochloride, DL-', '(-)-Histidine monohydrochloride; Histidine hydrochloride; Histidine monohydrochloride; L-Histidine hydrochloride', 'EINECS 229-266-8', 'Tox21_111234', 'Tox21_500566', 'MFCD00064556', 'AKOS015898038', 'L-Histidine HCl (H-L-His-OH.HCl)', 'CCG-221870', 'DS-6380', 'FD20036', 'LP00566', 'NSC 206275', '(S)-2-amino-3-(1H-imidazol-4-yl)', 'HISTIDINE HYDROCHLORIDE [WHO-DD]', 'HISTIDINE, L-, MONOHYDROCHLORIDE', 'NCGC00261251-01', 'CAS-645-35-2', 'DB-029959', 'HISTIDINE MONOHYDROCHLORIDE ANHYDROUS', 'CS-0009863', 'EU-0100566', 'H0150', 'EN300-74584', 'H 8125', 'A867866', 'A929240', 'SR-01000075269', 'J-521646', 'SR-01000075269-1', 'Q27252266', 'L-alpha-Amino-4(or 5)-imidazolepropionic Acid Monohydrochloride', 'S(+)-alpha-Amino-1H-imidazole-4-propanoic acid hydrochloride', '70605-39-9', 'L-histidine', 'H-His-OH.HCl.H2O', '5934-29-2']	155.069477	-0.6906100000000006	both	mcebio	pluskal_mce_1D2_B22_id
FEMOMIGRRWSMCU-UHFFFAOYSA-N	FEMOMIGRRWSMCU	O=C1c2ccccc2C(=O)C1(O)O	O=C1c2ccccc2C(=O)C1(O)O	NINHYDRIN	['NINHYDRIN', '485-47-2', 'Ninhydrine', '1,2,3-Indantrione monohydrate', 'Ninhydrin hydrate', '1H-Indene-1,3(2H)-dione, 2,2-dihydroxy-', '2,2-Dihydroxy-1H-indene-1,3(2H)-dione', '2,2-Dihydroxy-1,3-indandione', '2,2-Dihydroxyindane-1,3-dione', 'Triketohydrindene hydrate', '2,2-dihydroxyindene-1,3-dione', '1,2,3-Indantrione, 2-hydrate', '2,2-Dihydroxy-1,3-indanedione', 'Ninhydrin Spray', 'Trioxohydrindene monohydrate', '2,2-dihydroxy-2,3-dihydro-1H-indene-1,3-dione', '1,3-Indandione, 2,2-dihydroxy-', 'MFCD00003791', 'HCL6S9K23A', 'CHEMBL1221925', 'DTXSID7025716', 'CHEBI:86374', 'CCRIS 4849', 'EINECS 207-618-1', 'UNII-HCL6S9K23A', 'BRN 1910963', 'Ningidrin', 'nin-hydrin', 'AI3-04464', 'Ninhydrin ACS grade', 'triketohydrinden hydrate', 'Ninhydrin, ACS reagent', 'NINHYDRIN [MI]', 'NINHYDRIN [INCI]', 'Ninhydrin, AR, >=99%', 'SCHEMBL17986', '4-07-00-02786 (Beilstein Handbook Reference)', 'MLS002454421', 'DTXCID605716', '1,2,3-Triketohydrindene hydrate', 'Ninhydrin, >=95.0% (UV)', 'HY-D0908', 'Tox21_200705', '1,2,3-Triketohydrindene Monohydrate', 'BDBM50324901', 'Ninhydrin, puriss. p.a., >=99%', 'AKOS004906785', '1H-Indene-1,2,3-trione, 2-hydrate', 'CS-W018489', 'NCGC00091114-01', 'NCGC00091114-02', 'NCGC00091114-03', 'NCGC00258259-01', 'AC-11764', 'AC-37041', 'AS-14832', 'BP-11883', 'CAS-485-47-2', 'Ninhydrin, p.a., ACS reagent, 99.0%', 'PD119090', 'SMR001372015', 'Ninhydrin spray reagent, 0.2% in ethanol', 'Ninhydrin, SAJ special grade, >=98.0%', 'Ninhydrin, ACS reagent, >=98.0% (UV)', 'FT-0632202', 'I0015', 'N0094', 'N0719', 'Ninhydrin, suitable for amino acid detection', 'NS00022220', 'EN300-19191', 'H12009', 'AQ-911/40896973', 'Q421098', 'J-610068', 'Q-201472', 'F0001-2517', 'Ninhydrin, >=98.0%, suitable for amino acid analysis', 'Z104473086', 'InChI=1/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13', 'ACT05788', 'ALBB-033740', 'BBL012206', 'STL163548', '1H-Indene-1,2,3, trione Monohydrate', '1,2,3-INDANETRIONE MONOHYDRATE', 'DB-051560', 'NINHYDRIN', 'Ninhydrin', '485-47-2']	178.026609	-0.3629200000000001	missing	mcebio	pluskal_mce_1D2_B22_id
NGHOLYJTSCBCGC-VAWYXSNFSA-N	NGHOLYJTSCBCGC	O=C(C=Cc1ccccc1)OCc1ccccc1	O=C(/C=C/c1ccccc1)OCc1ccccc1	BENZYL CINNAMATE	['BENZYL CINNAMATE', '103-41-3', 'Cinnamein', 'Benzyl 3-phenylpropenoate', 'Cinnamic acid benzyl ester', 'BENZYL-D5 CINNAMATE', 'Cinnamic acid, benzyl ester', 'benzyl (E)-3-phenylprop-2-enoate', 'Benzylcinnamate', 'Benzyl alcohol, cinnamic ester', 'FEMA No. 2142', 'trans-Cinnamic acid benzyl ester', '2-Propenoic acid, 3-phenyl-, phenylmethyl ester', '347840-02-2', 'NSC 11780', 'Benzylester kyseliny skoricove', 'Benzyltrans Cinnamate', 'Benzyl (E)-Cinnamate', '3-Phenyl-2-propenoic acid phenylmethyl ester', 'Benzyl .gamma.-phenylacrylate', 'Benzyl 3-phenyl-2-propenoate', 'CHEMBL361197', 'V67O3RO97U', '78277-23-3', '3-Phenyl-2-propenoic acid benzyl ester', 'NCGC00166124-01', 'Benzylcinnamoate', 'DTXCID1021663', 'Benzyl-3-phenylpropenoate', 'MFCD00004789', 'Benzyl gamma-phenylacrylate', 'CAS-103-41-3', 'HSDB 359', 'Phenylmethyl 3-phenyl-2-propenoate', 'EINECS 203-109-3', 'Benzylester kyseliny skoricove [Czech]', 'DTXSID3041663', 'UNII-V67O3RO97U', 'AI3-01268', 'NSC-11780', 'NSC-44403', '?Benzylcinnamoate', '?Benzyl cinnamate', 'benzyl (2E)-3-phenylprop-2-enoate', 'benzyl trans-cinnamate', 'Benzyl cinnamate, 99%', 'benzyl cinnamate (trans)', 'Benzyl cinnamate, >=98%', 'SCHEMBL43212', 'BENZYL CINNAMATE [MI]', 'benzyl (2E)-3-phenylacrylate', 'BENZYL CINNAMATE [FCC]', 'BENZYL CINNAMATE [FHFI]', 'BENZYL CINNAMATE [HSDB]', 'BENZYL CINNAMATE [INCI]', '2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (E)-', 'BENZYL CINNAMATE, (E)-', 'BENZYL CINNAMATE [MART.]', 'DTXSID00880905', 'BENZYL CINNAMATE [WHO-DD]', 'CHEBI:146174', 'HY-N7090', 'Tox21_112329', 'Tox21_300699', '3-Phenyl-acrylic acid, benzyl ester', 'BDBM50149609', 's5167', 'AKOS002944462', 'Tox21_112329_1', 'CCG-266864', 'CS-W010306', '(E)-3-Phenyl-acrylic acid benzyl ester', 'NCGC00166124-02', 'NCGC00166124-03', 'NCGC00254607-01', 'trans-3-Phenyl-acrylic acid benzyl ester', 'AS-14650', 'NS00007454', '3-phenyl-2-propenoic acid, phenylmethyl ester', 'Benzyl cinnamate, analytical reference material', 'A800730', 'SR-01000944730', 'benzyl (E)-3-phenylprop-2-enoate;Benzyl cinnamate', 'J-000961', 'Q9197460', 'SR-01000944730-1', 'Z19782660', '2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (2E)-', '8014-16-2', 'Benzyl alcohol, cinnamate', 'Cinnamic acid benzyl', 'Benzyl benzeneacrylate', 'STL282668', 'BENZYL CINNAMATE', 'Benzyl cinnamate', '103-41-3']	238.09938	3.3337800000000017	missing	mcebio	pluskal_mce_1D2_B22_id
JOXIMZWYDAKGHI-UHFFFAOYSA-N	JOXIMZWYDAKGHI	Cc1ccc(S(=O)(=O)O)cc1	Cc1ccc(S(=O)(=O)O)cc1	P-TOLUENESULFONIC ACID	['P-TOLUENESULFONIC ACID', '4-Methylbenzenesulfonic acid', '104-15-4', '4-Toluenesulfonic acid', 'p-Toluenesulphonic acid', 'Toluene-4-sulfonic acid', 'Tosic acid', 'p-Tolylsulfonic acid', 'Tosylic acid', 'Toluenesulfonic acid', 'p-Methylbenzenesulfonic acid', 'Benzenesulfonic acid, 4-methyl-', 'p-Methylphenylsulfonic acid', 'Eltesol', 'p-Toluenesulfonate', 'Methylbenzenesulfonic acid', 'Cyclophil P T S A', 'ar-Toluenesulfonic acid', 'p-Toluolenesulfonic acid', 'PARA-TOLUENE SULFONATE', 'PTSA', 'Toluene sulfonic acid', 'Toluene-4-sulphonic acid', 'P-Toluene Sulfonic acid', 'Cyzac 4040', 'Kyselina p-toluenesulfonova', 'Nacure 1040', 'Manro PTSA 65 E', 'Manro PTSA 65 H', 'TSA-HP', 'TSA-MH', 'Benzenesulfonic acid, methyl-', 'Manro PTSA 65 LS', 'p-Toluene sulfonate', 'Kyselina p-toluensulfonova', 'K-Cure 1040', 'Toluen-4-sulfonsaeure', 'K-Cure 040', 'HSDB 2026', 'Toluene-p-sulfonate', 'NSC 167068', 'p-toluene sulphonic acid', 'para-toluenesulfonic acid', 'Eltesol TSX', 'EINECS 203-180-0', 'UNII-QGV5ZG5741', 'BRN 0472690', 'p-toluensulfonic acid', 'QGV5ZG5741', 'DTXSID0026701', 'CHEBI:27849', 'AI3-26478', 'p-Toluene-sulfonic acid', 'NSC-2167', 'para-toluenesulphonic acid', 'ACTIVATOR-100T3', 'TAYCATOX-300', 'NSC-167068', 'DRYER-900', 'NACURE-1040', '4-Toluene sulfonic acid', 'CHEMBL541253', 'CYZAC-4040', 'DTXCID406701', 'TSA-95', '4-TOLUENE-SULFONIC ACID', 'EC 203-180-0', '4-11-00-00241 (Beilstein Handbook Reference)', 'AD-3302W', 'KC-1040', 'TsOH', 'C-250', 'WLN: WSQR D1', 'p-TSA', 'Toluenesulfonic acid (VAN)', 'TSU', 'LISINOPRIL IMPURITY B (EP IMPURITY)', 'LISINOPRIL IMPURITY B [EP IMPURITY]', '2(Or 4)-toluenesulphonic acid', 'ANASTROZOLE IMPURITY F (EP IMPURITY)', 'ANASTROZOLE IMPURITY F [EP IMPURITY]', 'P-TOLUENESULFONIC ACID (EP IMPURITY)', 'P-TOLUENESULFONIC ACID [EP IMPURITY]', 'SULTAMICILLIN IMPURITY B (EP IMPURITY)', 'SULTAMICILLIN IMPURITY B [EP IMPURITY]', 'toluene-p-sulfonic acid', 'Kyselina p-toluensulfonova [Czech]', 'Kyselina p-toluenesulfonova [Czech]', 'paratoluene sulphonic acid', 'para toluene sulfonic acid', 'TIZANIDINE HYDROCHLORIDE IMPURITY I (EP IMPURITY)', 'TIZANIDINE HYDROCHLORIDE IMPURITY I [EP IMPURITY]', 'TosicAcid', '4-sulphotoluene', 'pTsOH', 'TosOH', 'p-toluenesulfonicacid', 'P-Toluene Sulfonic acid(monohydrate)', 'p-TsOH', 'Tos-OH', 'p-toluenesufonic acid', '4-Toluenesulfonicacid', 'p-toluene sulfonicacid', 'p-toluene-sulfonicacid', 'p-toluensulphonic acid', 'paratoluensulfonic acid', 'Ts-OH', 'p-toluen sulfonic acid', 'p-toluenesuiphonic acid', 'p-toluenylsulfonic acid', 'paratoluenesulfonic acid', '4-toluenesulphonic acid', 'p -toluenesulfonic acid', 'p- toluenesulfonic acid', 'p-tolu-enesulfonic acid', 'p-toluyl sulphonic acid', 'toluene p-sulfonic acid', 'para-toluensulfonic acid', 'rho-toluenesulfonic acid', 'paratoluenesulphonic acid', 'p-toluene-sulphonic acid', 'toluene 4-sulfonic acid', 'toluene p-sulphonic acid', 'toluene-p-sulphonic acid', 'para toluenesulfonic acid', 'paratoluene sulfonic acid', 'paratoluene-sulfonic acid', 'SCHEMBL34', '4-toluene sulphonic acid', '4-toluene-sulphonic acid', 'rho-toluene sulfonic acid', 'para toluenesulphonic acid', 'para-toluene sulfonic acid', 'para-toluene-sulfonic acid', '4methylbenzenesulfonic acid', '4-methylphenylsulfonic acid', 'para toluene sulphonic acid', 'para-toluene sulphonic acid', '4-methylphenylsulphonic acid', 'NCIOpen2_002932', 'NCIOpen2_003096', '4-methylbenzenesulphonic acid', '4-methyl-benzenesulfonic acid', '4-methylbenzene sulfonic acid', '4-methylbenzene-sulfonic acid', '25231-46-3', 'p-toluenesulfonic acid (ptsa)', '4-methyl benzene sulfonic acid', '4-methyl-benzene sulphonic acid', '4-methyl-benzene-sulphonic acid', '4-methylbenzene-1-sulfonic acid', 'NSC2167', 'PTS-100', '4-Toluenesulfinic acid sodium salt', 'P-TOLUENESULFONIC ACID [MI]', 'Tox21_202364', 'AC-794', 'BDBM50294029', 'MFCD00064387', 'NSC167068', 'TOLUENE SULFONIC ACID [INCI]', 'AKOS008966288', 'AM90497', 'AT27303', 'CS-W019626', 'DB03120', 'NCGC00248146-01', 'NCGC00248146-02', 'NCGC00248146-03', 'NCGC00259913-01', 'AS-82150', 'BP-31081', 'CAS-104-15-4', 'SY011236', 'FT-0648905', 'NS00010519', 'T0267', 'C06677', 'A800907', 'AE-848/00887005', 'Q285878', 'SR-01000944854', 'J-001117', 'Q-200514', 'SR-01000944854-1', 'F1908-0079', 'InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10', 'Tosic acid p-TSA', 'PTS ACID', '70788-37-3', 'ar-Toluenesulfonic acid (8CI)', 'MFCD02683442', 'STL199173', 'DB-050363', 'Toluene sulfonic acid (INCI) 4-Toluenesulfonic acid', '6192-52-5', 'p-Toluenesulfonic acid (monohydrate)', 'p-Toluenesulfonic acid monohydrate', '4-methylbenzenesulfonic acid hydrate', '4-Methylbenzenesulfonic acid monohydrate', 'Benzenesulfonic acid, 4-methyl-, monohydrate', 'p-Toluenesulphonic acid monohydrate', '4-toluenesulfonic acid monohydrate', 'p-Toluene sulfonic acid monohydrate', '4-methylbenzene-1-sulfonic acid hydrate', '4-methylbenzenesulfonic acid;hydrate', 'para-toluenesulfonic acid monohydrate', '4-methylbenzenesulphonic acid hydrate', 'MFCD00142137', '3BTO78GAFF', 'DTXSID5044316', 'ptoluenesulfonic acid', 'UNII-3BTO78GAFF', 'tosylate hydrate', 'TsOH hydrate', 'para-toluenesulfonic acid hydrate', 'TsOH.water', 'p-Toluenesulfonic acid, monohydrate', 'tosylate monohydrate', 'tosylic acid hydrate', 'para-toluene sulfonic acid monohydrate', 'ptoluene sulfonic acid', 'pTSA HOH', 'pTsOH H2O', 'pTsOH.H2O', 'TosOH.H2O', 'p-TsOH H2O', 'p-TsOH.H2O', 'pTSA H2O', 'Tos-OH.H2O', 'tosylic acid monohydrate', 'TsOH H2O', 'TsOH-H2O', 'TsOH.H2O', 'PTSA.H2O', 'p-TSA H2O', 'Ts-OH.H2O', 'p-toluene sulfonate hydrate', 'p-toluenesulfonic acid H2O', 'p-toluenesulfonic acid.H2O', 'SCHEMBL5350', 'p-toluene sulfonic acid.H2O', 'p-toluenesufonic acid hydrate', 'p-toluensulfonic acid hydrate', 'p-toluenesulfonate monohydrate', '4-toluenesulfonate monohydrate', 'p-toluenesulfonic acid hydrate', 'p-toluenesulfonic acid-hydrate', '4-toluenesulfonic acid hydrate', 'p-toluene sulfonate monohydrate', 'p-toluenesulphonic acid hydrate', 'p-toluenesulphonic acid-hydrate', '4-toluenesulphonic acid hydrate', 'C7H10O4S', 'p-Toluene sulfonic acid hydrate', 'p-toluene sulfonic acid-hydrate', 'p-toluene-sulfonic acid hydrate', 'p-toluenesulfonic acid. hydrate', 'toluene-p-sulfonic acid hydrate', 'p-toluenesulfonic acidmonohydrate', 'toluene-4-sulfonic acid hydrate', '4toluenesulfonic acid monohydrate', 'CHEMBL3183883', 'DTXCID3024316', 'p-toluene sulphonic acid hydrate', 'p-toluenesufonic acid monohydrate', 'p-Toluenesulfonicacid monohydrate', 'p-toluensulfonic acid monohydrate', 'para-toluenesulfonic acid-hydrate', 'paratoluene sulfonic acid hydrate', 'toluene-p-sulphonic acid hydrate', '4-methylbenzenesulfonicacidhydrate', '4-toluene-sulphonic acid hydrate', 'toluene-4-sulphonic acid hydrate', 'p-toluene sulfonic acidmonohydrate', 'p-toluenesulfonic acid-monohydrate', 'p-toluensulphonic acid monohydrate', 'para toluene-sulfonic acid hydrate', 'para-toluene sulfonic acid hydrate', 'p-toluenesulphonic acid-monohydrate', '4-toluenesulphonic acid monohydrate', 'p- toluenesulfonic acid monohydrate', 'p-toluen esulfonic acid monohydrate', 'p-toluene sulfonic acid-monohydrate', 'p-toluene-sulfonic acid monohydrate', 'p-toluenes ulfonic acid monohydrate', 'p-toluenesulfonic acid mono hydrate', 'p-toluenesulfonic acid mono-hydrate', 'p-toluenesulfonic acid. monohydrate', 'toluene-p-sulfonic acid monohydrate', '4-toluene sulfonic acid monohydrate', '4-toluene-sulfonic acid monohydrate', 'BCP25868', 'p-toluene sulphonic acid monohydrate', 'p-toluene-sulphonic acid monohydrate', 'p-toluenesulphonic acid, monohydrate', 'para-toluensulfonic acid monohydrate', 'paratoluenesulphonic acid monohydrate', 'rho-toluenesulfonic acid monohydrate', 'toluene 4-sulfonic acid monohydrate', 'toluene-4 sulfonic acid monohydrate', 'toluene-4-sulfonic acid monohydrate', 'toluene-p-sulphonic acid monohydrate', '4-toluenesulphonic acid mono hydrate', 'p-toluene sulfonic acid mono hydrate', 'p-toluene sulfonic acid-mono hydrate', 'para-toluenesulfonic acid-monohydrate', 'paratoluene sulfonic acid monohydrate', 'paratoluene-sulfonic acid monohydrate', 'toluene-4-sulphonic acid monohydrate', 'Tox21_300710', '4-methyl benzenesulfonic acid hydrate', '4-methylbenzenesulfonic acid, hydrate', 'AC-793', 's6188', 'para-toluenesulfonic acid mono hydrate', 'para-toluenesulfonic acid mono-hydrate', 'para-toluenesulfonic acid, monohydrate', 'para-toluenesulphonic acid monohydrate', 'AKOS000121975', 'p-Toluenesulfonic acid monohydrate, CP', 'para toluene sulphonic acid monohydrate', 'para-toluene sulphonic acid monohydrate', 'CS-W015891', 'HY-W015175', 'para-toluene sulfonic acid mono hydrate', 'SB18320', '4-methylbenzenesulfonic acid-monohydrate', 'para-toluene sulphonic acid mono hydrate', '4-Methyl benzenesulfonic acid monohydrate', '4-methylbenzenesulfonic acid mono hydrate', '4-methylbenzenesulphonic acid monohydrate', 'NCGC00254617-01', '(4-methylphenyl)sulfonic acid monohydrate', 'BP-11003', 'CAS-6192-52-5', 'FT-0619528', 'EN300-30007', 'p-Toluenesulfonic acid monohydrate, ACS grade', 'D77781', 'P-TOLUENESULFONIC ACID MONOHYDRATE [MI]', 'p-Toluenesulfonic acid monohydrate, AR, >=99%', 'A833488', 'p-Toluenesulfonic acid monohydrate, p.a., 98.5%', 'Q27257015', 'p-Toluenesulfonic acid monohydrate, reagent grade, 98%', 'p-Toluenesulfonic acid monohydrate, ACS reagent, >=98.5%', 'p-Toluenesulfonic acid monohydrate, ReagentPlus(R), >=98%', 'p-Toluenesulfonic acid monohydrate, SAJ first grade, >=99.0%', 'p-Toluenesulfonic acid monohydrate, SAJ special grade, >=99.0%', 'p-Toluenesulfonic acid monohydrate, Vetec(TM) reagent grade, 98%', 'p-Toluenesulfonic acid monohydrate, >=98.0% (T), >=98.0% (HPLC)', 'p-Toluenesulfonic acid monohydrate, puriss., for acetyl determination, >=98.5% (T)', 'METHYLBENZENESULFONIC ACID MONOHYDRATE                        4-METHYLBENZENESULFONIC ACID MONOHYDRATE                        4-TOLUENESULFONIC ACID MONOHYDRATE                        4-TOLUENESULPHON', 'P-TOLUENESULFONIC ACID', 'p-Toluenesulfonic acid (monohydrate)', '6192-52-5']	172.019415	1.0790000000000002	negative	mcebio	pluskal_mce_1D2_B23_id
CKLJMWTZIZZHCS-REOHCLBHSA-N	CKLJMWTZIZZHCS	NC(CC(=O)O)C(=O)O	N[C@@H](CC(=O)O)C(=O)O	L-aspartic acid	['L-aspartic acid', 'aspartic acid', '56-84-8', 'H-Asp-OH', 'L-aspartate', 'Asparagic acid', '(2S)-2-aminobutanedioic acid', 'aspartate', 'Aspatofort', '(S)-2-Aminosuccinic acid', 'L-Aminosuccinic acid', 'L-Asparagic acid', 'Asparaginic acid', 'L-Asparaginic acid', '(S)-Aspartic acid', 'Aspartic acid, L-', '(2S)-Aspartic acid', '(S)-Aminobutanedioic acid', 'L-Aspartinsaeure', 'L-Asparaginsaeure', 'L-Asparaginsyra', 'Acidum asparticum', 'L-(+)-Aspartic acid', 'L-2-Aminobutanedioic acid', 'Aspartate, L-', 'Asparaginsaeure', 'L-Asp', '25608-40-6', '2-aminosuccinic acid', 'Aminosuccinic acid', 'Butanedioic acid, amino-, (S)-', 'Asparaginsaeure [German]', '(+)-Aspartic acid', '(L)-ASPARTIC ACID', 'Acido aspartico', 'Aspartic acid (VAN)', 'Acide aspartique', 'Asparagic acid (VAN)', '(S)-(+)-Aminosuccinic acid', 'Asparaginic acid (VAN)', 'Acide aspartique [INN-French]', 'Acido aspartico [INN-Spanish]', 'HSDB 1430', 'Deamidated asparagine', 'NSC 3973', 'AI3-04461', 'FEMA No. 3565', 'CCRIS 6181', 'Acidum asparticum [INN-Latin]', '6899-03-2', 'CHEBI:17053', 'BRN 1723530', 'UNII-30KYC7MIAI', '30KYC7MIAI', 'L( )-Aminobernsteinsaeure', 'L(+)-Aminobernsteinsaeure', 'asp', 'EINECS 200-291-6', '(S)-2-aminobutanedioic acid', 'C4H7NO4', 'Beta-L-Aspartic Acid', 'FEMA NO. 3656', 'MFCD00002616', '(S)-(+)-Aspartic acid', 'CHEMBL274323', 'DTXSID7022621', 'EC 200-291-6', '(S)-Aspartate', '(+)-Aspartate', 'ASPARTIC ACID (II)', 'ASPARTIC ACID [II]', 'L-Aspartic acid-13C4', '1-Amino-1,2-carboxyethane', 'asparaginsaure', '(S)-Aminobutanedioate', 'ASPARTIC ACID (MART.)', 'ASPARTIC ACID [MART.]', 'ASPARTIC ACID (USP-RS)', 'ASPARTIC ACID [USP-RS]', 'NSC3973', 'ASPARTIC ACID (EP IMPURITY)', 'ASPARTIC ACID [EP IMPURITY]', 'L-Asparticacid', 'l aspartic acid', 'ASPARTIC ACID (EP MONOGRAPH)', 'ASPARTIC ACID [EP MONOGRAPH]', 'ASPARTIC ACID (USP MONOGRAPH)', 'ASPARTIC ACID [USP MONOGRAPH]', 'L- Aspartic acid', 'ALANINE IMPURITY A (EP IMPURITY)', 'ALANINE IMPURITY A [EP IMPURITY]', 'Aspartic Acid [USAN:INN]', '(S)-Aminosuccinic Acid', 'LYSINE ACETATE IMPURITY A (EP IMPURITY)', 'LYSINE ACETATE IMPURITY A [EP IMPURITY]', '4-04-00-02998 (Beilstein Handbook Reference)', '39162-75-9', 'CHEBI:22660', 'Aminosuccinate', 'Asparagate', 'Asparatate', 'NSC-3973', 'aspartic acid,l', 'l-aspartic-acid', 'L-Asparagate', 'L-Aminosuccinate', 'Aspartic acid [USAN:USP:INN]', 'aspartate magnesium', '(L)-Aspartate', 'alpha-Aminosuccinate', '(2S)-Aspartate', 'L-(+)-Aspartate', '[3H]-L-aspartate', 'L-[14C]aspartate', 'L-Aspartic acid, 2', '[3H]L-aspartic acid', '(R)-2-aminosuccinate', '(S)-2-aminosuccinate', 'Tocris-0214', '[3h]-l-asp', '(S)-amino-Butanedioate', 'alpha-Aminosuccinic acid', '(S)-(+)-Aspartate', '[3H]-L-aspartic acid', 'L-Aspartic acid (9CI)', '2-Amino-3-methylsuccinate', 'Biomol-NT_000168', 'bmse000031', 'bmse000875', 'Aspartic acid (USP/INN)', 'ASPARTIC ACID [MI]', 'L-Aspartic acid (JP17)', 'SCHEMBL3231', '(S)-amino-Butanedioic acid', 'ASPARTIC ACID [INN]', 'L-Aspartic acid, >=98%', 'L-Aspartic acid, 99.0%', 'Lopac0_000133', 'ASPARTIC ACID [HSDB]', 'ASPARTIC ACID [INCI]', 'ASPARTIC ACID [USAN]', 'Aspartic acid, L- (8CI)', 'ASPARTIC ACID [VANDF]', 'Aspartic Acid (Aspartic Acid)', 'L-Aspartic acid (H-Asp-OH)', 'L-ASPARTIC ACID [FCC]', 'L-ASPARTIC ACID [JAN]', '(2S)-2-azanylbutanedioic acid', 'BPBio1_001128', 'DTXCID402621', 'GTPL3309', 'GTPL4534', 'ASPARTIC ACID [WHO-DD]', 'L-ASPARTIC ACID [FHFI]', 'BDBM18125', 'L-Aspartic acid, >=98%, FG', 'HMS3260K08', '.alpha.-Aminosuccinic acid, (L)-', '55443-54-4', 'HY-N0666', 'STR04614', 'Tox21_500133', 'HB0374', 'PDSP1_000819', 'PDSP2_000806', 'AKOS006239578', 'AKOS015853957', 'AM81585', 'CCG-204228', 'DB00128', 'LP00133', 'SDCCGSBI-0050121.P002', 'potassium aspartate and magnesium aspart', 'L-Aspartic acid (H-Asp-OH) USP grade', 'NCGC00024499-01', 'NCGC00024499-02', 'NCGC00024499-03', 'NCGC00024499-04', 'NCGC00024499-05', 'NCGC00024499-06', 'NCGC00024499-10', 'NCGC00260818-01', 'BP-13291', 'L-Aspartic acid, Vetec(TM) reagent grade', 'A0546', 'CS-0009701', 'EU-0100133', 'L-Aspartic acid, BioXtra, >=99% (HPLC)', 'NS00074191', 'S5632', 'EN300-64901', 'L-Aspartic acid, BioUltra, >=99.5% (T)', 'A 9256', 'A-9220', 'C00049', 'D00013', 'D70832', 'M03000', 'L-Aspartic acid, SAJ special grade, >=99.0%', 'A817928', 'A824434', 'L-Aspartic acid, reagent grade, >=98% (HPLC)', 'Q178450', 'SR-01000597734', 'SR-01000597734-3', 'F8889-8684', 'Z995084132', 'A4B5FB11-A4B6-4D75-9860-2ACF670700B9', 'Aspartic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Aspartic acid, certified reference material, TraceCERT(R)', 'Aspartic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Aspartic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'L-Aspartic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Aspartic acid, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-Aspartic acid-[13C4]', 'aspartic acid (L-aspartic acid)', 'DB-029944', '3792-50-5', 'L-Aspartic aicd (sodium)', 'Monosodium aspartate', 'Sodium L-aspartate', 'L-asparticacid,xsodiumsalt', 'L-Aspartic acid, monosodium salt', 'sodium (2S)-2-amino-4-hydroxy-4-oxobutanoate', 'sodium;(2S)-2-amino-4-hydroxy-4-oxobutanoate', 'L-Aspartic acid, sodium salt (1:1)', 'L-Aspartic acid sodium', 'Monosodium-L-aspartate', 'SV5R735TZQ', 'Aspartate monosodium salt', 'Sodium hydrogen L-aspartate', 'CCRIS 7917', '17090-93-6', 'EINECS 223-264-0', 'UNII-SV5R735TZQ', 'sodium (2S)-2-amino-3-carboxypropanoate', 'L-Aspartate sodium', 'SCHEMBL120391', 'DTXSID9020904', 'HY-N0666C', 'AKOS025310132', 'CS-0021584', 'D72536', 'W-106504', 'L-aspartic acid', 'L-Aspartic aicd (sodium)', '3792-50-5']	133.037508	-1.127	missing	mcebio	pluskal_mce_1D2_B23_id
VVOAZFWZEDHOOU-UHFFFAOYSA-N	VVOAZFWZEDHOOU	C=CCc1cc(-c2c(O)ccc(CC=C)c2)c(O)cc1	C=CCc1cc(-c2c(O)ccc(CC=C)c2)c(O)cc1	Magnolol	"['Magnolol', '528-43-8', ""5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol"", ""5,5'-Diallyl-2,2'-biphenyldiol"", ""2,2'-Bichavicol"", ""5,5'-Diallyl-2,2'-dihydroxybiphenyl"", 'Dehydrodichavicol', 'NSC 293099', '2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol', '4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol', 'MFCD00016658', '2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol', 'MLS001048917', '001E35HGVF', 'CHEBI:6643', ""5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol"", ""5,5'-Diallylbiphenyl-2,2'-diol"", ""[1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propenyl-"", 'NSC-293099', 'SMR000387108', ""(1,1'-Biphenyl)-2,2'-diol, 5,5'-di-2-propenyl-"", ""2'-Bichavicol"", 'SR-01000758206', 'UNII-001E35HGVF', 'HSDB 7686', 'Magnolol,(S)', 'MAGNOLOL [HSDB]', 'MAGNOLOL [INCI]', 'MAGNOLOL [MI]', 'UPCMLD-DP037', 'cid_72300', 'SCHEMBL132477', 'REGID_for_CID_72300', 'CHEMBL180920', 'DTXSID0044076', 'FEMA NO. 4559', 'UPCMLD-DP037:001', 'BDBM78304', 'HMS2269N09', 'HMS3651O18', 'AMY40661', 'BCP28276', 'HY-N0163', 'AC-931', 'NSC293099', 's2321', 'AKOS005266409', 'CCG-208588', 'CS-5021', 'DS-1284', 'SMP2_000086', 'Magnolol, >=95% (HPLC), from plant', 'NCGC00161609-01', 'NCGC00161609-02', 'SY016075', 'D3971', 'FT-0628104', 'NS00018055', 'SW219728-1', ""2,2'-DIHYDROXY-5,5'-DIALLYLBIPHENYL"", 'EN300-7368364', 'A829277', ""5,5'-Di-2-propenyl-[1,1'-biphenyl]-2,2'-diol"", 'Q-100598', 'Q6732002', 'SR-01000758206-3', 'SR-01000758206-4', 'BRD-K26168087-001-01-4', 'Magnolol, European Pharmacopoeia (EP) Reference Standard', 'Z1741977128', ""[1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propen-1-yl-"", '2-(2-oxidanyl-5-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol', ""5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol"", ""5,5'-DI-2-PROPEN-1-YL-(1,1'-BIPHENYL)-2,2'-DIOL"", '5,5 inverted exclamation mark -Diallyl-2,2 inverted exclamation mark -biphenyldiol', 'Kopnolia', 'BBL027818', 'STK801955', 'Magnolol', 'Magnolol', '528-43-8']"	266.13068	2.8075400000000004	negative	mcebio	pluskal_mce_1D2_B23_id
LZMHWZHOZLVYDL-UHFFFAOYSA-N	LZMHWZHOZLVYDL	O=c1onc2cnc3ccccc3n12	O=c1onc2cnc3ccccc3n12	41443-28-1	"['41443-28-1', '1h-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one', 'ODQ', '[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one', 'S57V2NMV38', '1H-(1,2,4)oxadiazolo(4,3-a)quinoxalin-1-one', '1H-(1,2,4)Oxadiazolo-(4,3,A)quinoxalin-1-one', 'MFCD00792620', '1H-[1 pound not2 pound not4]Oxadiazolo[4 pound not3-a]quinoxalin-1-one', 'SR-01000075519', '1-H-[1,2,4]Oxadiazolo-[4,3,2]quinoxalin-1-ine', 'Lopac-O-3636', '1H-ODQ', 'Tocris-0880', 'UNII-S57V2NMV38', 'Lopac0_000953', 'SCHEMBL210817', 'CHEMBL598952', 'GTPL5234', 'DTXSID2036796', 'CHEBI:91215', '1H-[1,2,4]OXADIAZOLO[4,3-a]-QUINOXALIN-1-ONE', 'HMS3262P08', 'HMS3266N10', 'HMS3411B16', 'HMS3649K18', 'HMS3675B16', 'BCP06748', 'EX-A3500', 'Tox21_500953', 'HB2900', 's9796', '(3-METHYLBIPHENYL-4-YL)AMINE', 'AKOS024458675', 'CCG-205034', 'LP00953', 'SDCCGSBI-0050927.P002', 'NCGC00015770-01', 'NCGC00015770-02', 'NCGC00015770-03', 'NCGC00015770-04', 'NCGC00015770-05', 'NCGC00015770-10', 'NCGC00024841-01', 'NCGC00024841-02', 'NCGC00024841-03', 'NCGC00261638-01', 'AC-26876', 'AS-53689', ""3-METHYL(1,1'-BIPHENYL)-4-AMINE"", 'HY-101255', 'A7039', 'CS-0021047', 'EU-0100953', 'FT-0673321', 'NS00123366', 'O0400', 'O 3636', 'P16885', ""(1,1'-BIPHENYL)-4-AMINE, 3-METHYL-"", 'SR-01000075519-1', 'SR-01000075519-3', 'SR-01000075519-6', 'BRD-K26015241-001-01-0', 'Q27088147', '1H-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one (9CI)', '1H-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one, powder', '1H-[1,2,4]OXADIAZOLE[4,3-A]QUINOXALIN-1-ONE', '41443-28-1', 'ODQ', '41443-28-1']"	187.038176	1.09296	missing	mcebio	pluskal_mce_1D2_B23_id
UPSPUYADGBWSHF-UHFFFAOYSA-N	UPSPUYADGBWSHF	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	tolmetin	['tolmetin', '26171-23-3', '1-Methyl-5-p-toluoylpyrrole-2-acetic acid', 'Tolectin', 'Tolmetine', 'Tolmetinum', 'Tolmetina', 'Tolmetino', 'Tolmetina [DCIT]', 'McN-2559', '1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-', 'Tolmetine [INN-French]', 'Tolmetinum [INN-Latin]', 'Tolmetino [INN-Spanish]', 'MCN 2559', '2-(1-METHYL-5-(4-METHYLBENZOYL)-1H-PYRROL-2-YL)ACETIC ACID', '1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid', '5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid', '2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid', 'HSDB 3403', 'UNII-D8K2JPN18B', 'EINECS 247-497-2', 'D8K2JPN18B', 'Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico', 'Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl-', 'BRN 0485305', '2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid', 'CHEBI:71941', '1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid', 'CHEMBL1020', 'DTXSID2043951', '2-{1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetic acid', '5-22-06-00392 (Beilstein Handbook Reference)', '[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid', 'Tolmetine (INN-French)', 'Tolmetinum (INN-Latin)', 'Tolmetino (INN-Spanish)', '1-Methyl-5-p-toluoyl-pyrrole-2-acetic acid', 'Tolmetin (USAN/INN)', 'McN-2559-21-98', '(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetic acid', 'Tolmetin [USAN:INN:BAN]', 'Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico [Spanish]', 'Spectrum_000935', 'TOLMETIN [HSDB]', 'TOLMETIN [USAN]', 'TOLMETIN [INN]', 'TOLMETIN [JAN]', 'TOLMETIN [MI]', 'TOLMETIN [VANDF]', 'Prestwick0_000856', 'Prestwick1_000856', 'Prestwick2_000856', 'Prestwick3_000856', 'Spectrum2_001205', 'Spectrum3_000603', 'Spectrum4_000359', 'Spectrum5_001194', 'TOLMETIN [WHO-DD]', 'SCHEMBL3150', 'Oprea1_869397', 'BSPBio_000871', 'BSPBio_002106', 'KBioGR_000797', 'KBioSS_001415', 'BIDD:GT0468', 'DivK1c_000213', 'SPBio_000990', 'SPBio_002792', 'BPBio1_000959', 'GTPL7311', 'DTXCID0023951', 'KBio1_000213', 'KBio2_001415', 'KBio2_003983', 'KBio2_006551', 'KBio3_001606', 'M01AB03', 'M02AA21', 'NINDS_000213', 'HMS2090D06', 'HMS3886I03', 'BCP09085', 'HY-B1799', 'BDBM50295287', 'MFCD00599595', 's4832', 'AKOS015850645', 'CCG-267033', 'CS-W008734', 'DB00500', 'GS-6529', 'SB63879', 'IDI1_000213', 'NCGC00094796-03', '1-Methyl-5-p-toluoylpyrrole-2-aceticacid', 'SBI-0051537.P002', 'FT-0649942', 'FT-0675272', 'NS00008120', '1-methyl- 5-(p-toluoyl)pyrrole-2-acetic acid', 'C07149', 'D02355', 'EN300-6482019', 'A818238', '1-Methyl-5-(4-methylbenzoyl)pyrrole-2-acetic acid', 'J-504975', 'Q3992411', 'BRD-K82562631-236-02-0', 'BRD-K82562631-325-03-9', 'F6782-4251', 'Z1741975772', '[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid', '[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid #', '[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid(tolmetin)', 'TLT', 'tolmetin', 'Tolmetin', '26171-23-3']	257.105193	1.97278	positive	mcebio	pluskal_mce_1D2_B23_id
IOMXCGDXEUDZAK-UHFFFAOYSA-N	IOMXCGDXEUDZAK	Oc1c(N=Nc2nccs2)c2ccccc2cc1	Oc1c(N=Nc2nccs2)c2ccccc2cc1	1-(2-Thiazolylazo)-2-naphthol	['1-(2-Thiazolylazo)-2-naphthol', '1147-56-4', 'ERGi-USU', '2-Naphthalenol, 1-(2-thiazolylazo)-', 'NSC139021', '1-(2-Thiazoylazo)-2-naphthol', '2-Naphthol, 1-(2-thiazolylazo)-', 'MLS000738280', '1-[2-(2-Thiazolyl)diazenyl]-2-naphthalenol', '61433-07-6', 'CHEMBL2094383', '(E)-1-(thiazol-2-yldiazenyl)naphthalen-2-ol', '2-Naphthalenol, 1-[2-(2-thiazolyl)diazenyl]-', 'DNDI1417016', 'SMR000528601', '(1Z)-1-(2-thiazolylhydrazinylidene)-2-naphthalenone', '2-Naphthalenol, 1-(2-(2-thiazolyl)diazenyl)-', '1-(Thiazol-2-ylazo)-2-naphthol', 'EINECS 214-555-3', 'NSC 139021', '1-(1,3-thiazol-2-yldiazenyl)-2-naphthol', '1-(1,3-thiazol-2-yldiazenyl)naphthalen-2-ol', 'SCHEMBL2732737', '1-[2-(1,3-thiazol-2-yl)diazen-1-yl]naphthalen-2-ol', 'CHEMBL1511179', 'DTXSID7061566', 'BDBM55877', 'cid_6308684', 'GCBAKGGJQPMJLL-NTCAYCPXSA-', 'IOMXCGDXEUDZAK-FOCLMDBBSA-N', '(1Z)-1-(1,3-thiazol-2-ylhydrazinylidene)naphthalen-2-one', 'HMS2862E06', 'BDBM50572241', 'MFCD00021611', 'AKOS015912775', 'AKOS028108903', 'NSC-139021', 'NCGC00246736-01', '1-(Thiazol-2-yldiazenyl)naphthalen-2-ol', 'AS-66196', 'HY-112158', 'CS-0043502', 'FT-0605571', 'NS00045933', '2-Naphthalenol,1-[2-(2-thiazolyl)diazenyl]-', 'T70103', '(1Z)-1-(thiazol-2-ylhydrazono)naphthalen-2-one', 'A803224', 'AF-886/30582058', '1-[(E)-1,3-Thiazol-2-yldiazenyl]-2-naphthol #', '1-(2-Thiazolylazo)-2-naphthol, for spectrophotometric det. of Cd, Co, Cu, Mn, Ni, Tl, >=99.0%', 'InChI=1/C13H9N3OS/c17-11-6-5-9-3-1-2-4-10(9)12(11)15-16-13-14-7-8-18-13/h1-8H,(H,14,16)/b15-12+', 'TAN [=1-(2-THIAZOLYLAZO)-2-NAPHTHOL] [SPECTROPHOTOMETRIC REAGENT FOR TRANSITION METALS]', 'DB-041231', 'A16901', '1-(2-Thiazolylazo)-2-naphthol', 'NSC139021', '1147-56-4']	255.046633	2.765250000000001	positive	mcebio	pluskal_mce_1D2_B23_id
BPJCCABLAZZIEJ-RMKNXTFCSA-N	BPJCCABLAZZIEJ	CC1=Nc2ccccc2C1=Cc1c(O)[nH]c(=S)[nH]1	CC1=Nc2ccccc2/C1=C/c1c(O)[nH]c(=S)[nH]1	PKG drug G1	['PKG drug G1', '374703-78-3', '4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-dihydroimidazole-2-thione', '5-((2-Methyl-1H-indol-3-yl)methylene)-2-thioxoimidazolidin-4-one', 'Thiourea deriv. 8', 'BDBM6641', 'CHEMBL141962', 'ZPA70378', 'MS-23629', 'HY-112197', 'CS-0043663', 'S0152', '(5E)-5-[(2-methyl-1H-indol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one', 'PKG drug G1', 'PKG drug G1', '374703-78-3']	257.062283	2.47205	negative	mcebio	pluskal_mce_1D2_B23_id
YGVKPQSVBJEMMQ-BWLFODOESA-N	YGVKPQSVBJEMMQ	CCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1	CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1	685543-66-2	"['685543-66-2', 'ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate', 'CHEMBL541460', 'SCHEMBL12022495', 'BDBM22114', 'aza-peptide Michael acceptor, 7a', 'AKOS040736823', 'HY-112205A', 'MS-29133', 'CS-0086005', 'F94232', ""ethyl (2E)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]-N''-(carbamoylmethyl)propanehydrazido]-4-oxobut-2-enoate"", 'RR-11a analog', '685543-66-2', 'RR-11a analog', '685543-66-2']"	491.201613	-0.7843099999999945	both	mcebio	pluskal_mce_1D2_B23_id
JBIKQXOZLBLMKI-UHFFFAOYSA-N	JBIKQXOZLBLMKI	O=C(Nc1ccc(I)cc1)c1ccc([N+](=O)[O-])o1	O=C(Nc1ccc(I)cc1)c1ccc([N+](=O)[O-])o1	314054-00-7	['314054-00-7', 'N-(4-iodophenyl)-5-nitrofuran-2-carboxamide', 'C-176', 'C-176 STING inhibitor', 'STING inhibitor C-176', 'STING Inhibitor 1', 'C 176', 'Cambridge id 5344639', 'Oprea1_000586', 'Oprea1_014551', 'CHEMBL3593839', 'SCHEMBL13219564', 'BCP30174', 'EX-A2974', 's6575', 'AKOS000670518', 'BS-16912', 'C176', 'HY-112906', 'CS-0067918', 'STING inhibitor C-176; C176; C 176', 'D70037', 'AB00081654-01', 'EN300-6503757', 'SR-01000406953', 'SR-01000406953-1', 'Z30316378', '5-Nitro-furan-2-carboxylic acid (4-iodo-phenyl)-amide', 'STK016322', '314054-00-7', 'C-176', '314054-00-7']	357.945055	2.22877	negative	mcebio	pluskal_mce_1D2_B23_id
XTBLDMQMUSHDEN-UHFFFAOYSA-N	XTBLDMQMUSHDEN	Nc1cc2ccccc2cc1N	Nc1cc2ccccc2cc1N	2,3-Diaminonaphthalene	['2,3-Diaminonaphthalene', '771-97-1', '2,3-Naphthalenediamine', 'naphthalene-2,3-diamine', '2,3-Naphthylenediamine', 'MFCD00004116', '2BNZ6BRS87', 'DAN', 'NSC-62692', 'EINECS 212-241-0', 'NSC 62692', 'UNII-2BNZ6BRS87', 'CCRIS 8399', '2,3-diaminonapthalene', '2,3 Diaminonapthalene', '2,3-diamino naphthalene', 'YSZC182', 'SCHEMBL139321', 'DTXSID4061121', 'AMY10924', 'BCP34370', 'HY-D0073', 'NSC62692', 'AKOS005169828', 'CS-7540', 'CS-W008897', 'AC-22829', 'AS-19967', 'PD063929', 'SY010815', 'A9775', 'D1045', 'D4101', 'FT-0609750', 'NS00037885', 'EN300-109192', 'F16066', '2,3-Diaminonaphthalene, >=95% (HPLC), powder', 'J-100110', 'J-660046', 'Q27254527', '2,3-Diaminonaphthalene, BioReagent, suitable for fluorescence, >=98.0% (HPLC)', 'InChI=1/C10H10N2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,11-12H', 'ACT06192', 'STK396657', 'DB-005826', '2,3-Diaminonaphthalene', '2,3-Diaminonaphthalene', '771-97-1']	158.084398	0.8145600000000002	positive	mcebio	pluskal_mce_1D2_B23_id
CUEPJIGXQLIOIK-UHFFFAOYSA-N	CUEPJIGXQLIOIK	COCCCc1cc2c(cc1)oc(-c1cc(OC)c(OC)cc1)c2	COCCCc1cc2c(cc1)oc(-c1cc(OC)c(OC)cc1)c2	1018946-38-7	['1018946-38-7', 'DWK-1339', '2-(3,4-dimethoxyphenyl)-5-(3-methoxypropyl)benzofuran', 'MDR-1339', 'WN8TEM4Q1F', '2-(3,4-dimethoxyphenyl)-5-(3-methoxypropyl)-1-benzofuran', 'Benzofuran, 2-(3,4-dimethoxyphenyl)-5-(3-methoxypropyl)-', 'CHEMBL4066961', 'SNU-0039', '2-(3,4-dimethoxyphenyl)-5-(3-methoxypropyl) benzofuran', 'UNII-WN8TEM4Q1F', 'SCHEMBL3002082', 'BCP34010', 'EX-A1942', 'BDBM50250939', 'ZB1549', 'AC-35727', 'HY-14503', 'MS-24876', 'CS-0003407', 'Q27292735', '1018946-38-7', 'MDR-1339', '1018946-38-7']	326.151809	2.908030000000001	missing	mcebio	pluskal_mce_1D2_B24_id
TXUZVZSFRXZGTL-QPLCGJKRSA-N	TXUZVZSFRXZGTL	CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	4-Hydroxytamoxifen	['4-Hydroxytamoxifen', 'Afimoxifene', '(Z)-4-Hydroxytamoxifen', '68047-06-3', 'Hydroxytamoxifen', 'trans-4-Hydroxytamoxifen', '4-Monohydroxytamoxifen', 'Tamogel', '68392-35-8', '(Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol', 'Ici 79280', '65213-48-1', '(E/Z)-4-Hydroxytamoxifen', '(Z)-4-Hydroxy Tamoxifen', '4-OHT', 'Z-4-hydroxytamoxifen', '1077-29-8', 'C26H29NO2', 'CHEMBL489', 'R-LIPOIC ACID POTASSIUM COMPUND', 'TAMOXIFEN, 4-HYDROXY-, (Z)-', 'MLS000069742', 'DTXSID7022384', 'CHEBI:44616', '95K54647BZ', '4-Hydroxy Tamoxifen', 'SMR000058939', '4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol', '4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol', '4-OH-TAM', '[3H]4-OHT', '4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol', '4-[(1Z)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol', 'SR-01000759243', 'Afimoxifene [USAN:INN]', 'ICI 79,280', 'BRN 4910749', 'UNII-17197F0KYM', 'CCRIS 8580', 'UNII-95K54647BZ', '(Z)-4-OHT', '4-[(1z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]phenol', '4-OH tamoxifen', '(Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)-phenyl)-2-phenylbut-1-en-1-yl)phenol', 'Tamogel (TN)', '2bj4', 'Opera_ID_600', 'Afimoxifene (USAN/INN)', '4-((1Z)-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)phenol', 'Phenol, 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-,', 'trans-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)phenol', 'SCHEMBL9189', 'BIDD:PXR0104', 'AFIMOXIFENE, Z-ISOMER', 'MLS001077346', 'BIDD:ER0193', '4-(1-[4-(Dimethylaminoethoxy)phenyl]-2-phenyl-1-butenyl)phenol', 'cid_449459', 'DTXCID802384', 'BDBM20608', 'TXUZVZSFRXZGTL-QPLCGJKRSA-N', '17197F0KYM', 'GLXC-26379', 'HMS2231F20', 'EX-A4661', 'Tox21_200943', 'HB2508', 'HB6040', 'HB6095', 'HSCI1_000353', 'HY-16950A', 'ICI-79280', 'MFCD00278780', 'MFCD00468090', 's8956', '(Z)-4-Hydroxytamoxifen (Z-4-OHT)', '4-{1-[4-(2-Dimethylamino-ethoxy)-phenyl]-2-phenyl-but-1-enyl}-phenol', 'AKOS016010361', 'DB04468', 'Phenol, 4-((1Z)-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-', 'Phenol, 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-, (Z)-', 'NCGC00164399-01', 'NCGC00164399-02', 'NCGC00258497-01', 'MS-26417', '(Z)-4-Hydroxytamoxifen, >=98% Z isomer', 'CAS-68047-06-3', 'CS-0003592', 'NS00068435', 'C05011', 'D06551', 'A904472', '4-Hydroxytamoxifen (E) and (Z) isomers (50:50)', 'Q4689254', 'SR-01000759243-3', 'SR-01000759243-5', 'BRD-K04210847-001-01-1', '98% pound E pound masculineZ isomers=50:50 pound(c)', '4-Hydroxytamoxifen &ge;70% Z isomer (remainder primarily E-isomer)', '(Z)-4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol', '4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-phenol', '4-{(1Z)-1-[4-(2-Dimethylamino-ethoxy)-phenyl]-2-phenyl-but-1-enyl}-phenol', '(E/Z)-4-Hydroxy Tamoxifen', 'cis-4-Hydroxytamoxifen', '4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenol', '(Z)-4-Hydroxytamoxifen; trans-4-Hydroxytamoxifen', '4-Hydroxytamoxifen', '4-Hydroxytamoxifen', '68047-06-3']	387.219829	4.612750000000004	positive	mcebio	pluskal_mce_1D2_B24_id
BGVCEGVSQDOGSB-UHFFFAOYSA-N	BGVCEGVSQDOGSB	COc1cc2c(cc1)SCCN(C)C2	COc1cc2c(cc1)SCCN(C)C2	927871-76-9	['927871-76-9', 'S107', '2,3,4,5-Tetrahydro-7-methoxy-4-methyl-1,4-benzothiazepine', '7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine', 'S107 free base', '7-Methoxy-4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine', '927871-76-9 (free base)', '7-Methoxy-4-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine', '1,4-Benzothiazepine, 2,3,4,5-tetrahydro-7-methoxy-4-methyl-', 'BGVCEGVSQDOGSB-UHFFFAOYSA-N', 'S-107;S 107', 'SCHEMBL6866686', 'CHEMBL2440854', 'DTXSID20647214', 'HMS3746O09', 'BCP20049', 'CMB87176', 'EX-A2503', 's6712', 'AKOS027307776', 'CS-6248', 'AC-35795', 'AS-70343', 'HY-15292', 'FT-0675023', 'FT-0760478', 'C77179', 'A920274', '2,3,4,5-Tetrahydro-7-methoxy-4-methyl-1,4-benzothiazepine, analytical standard', '102524-80-1', 'DB-082638', 'A12716', '1357476-46-0', 'S107 hydrochloride', 'S107 HCl', '7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride', 'CHEMBL2440855', 'HY-15292A', 'AKOS037648635', 'BS-14971', 'CS-0045134', 'S0713', 'D80341', '7-methoxy-4-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine hydrochloride', '7-Methoxy-4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine hydrochloride', '927871-76-9', 'S107 hydrochloride', '1357476-46-0']	209.087435	1.60757	positive	mcebio	pluskal_mce_1D2_B24_id
AFNXATANNDIXLG-UHFFFAOYSA-N	AFNXATANNDIXLG	Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	sulconazole	"['sulconazole', '61318-90-9', 'Sulconazol', 'Sulconazolum', '1-(2-((4-Chlorobenzyl)thio)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Sulconazolum [INN-Latin]', 'Sulconazol [INN-Spanish]', '(+/-)-Sulconazole', 'UNII-5D9HAA5Q5S', '5D9HAA5Q5S', '1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'DTXSID8044129', 'CHEBI:77776', 'Sulconazole (INN)', '1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', '(+-)-1-(2,4-Dichlor-beta-((4-chlorbenzyl)thio)phenethyl)imidazol', 'SULCONAZOLE [INN]', '(+-)-1-(2,4-dichloro-beta-((p-chlorobenzyl)thio)phenethyl)imidazole', 'Sulconazol (INN-Spanish)', 'Sulconazolum (INN-Latin)', '1-[2-(4-Chloro-benzylsulfanyl)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole', '1H-Imidazole, 1-(2-(((4-chlorophenyl)methyl)thio)-2-(2,4-dichlorophenyl)ethyl)-, (+-)-', 'C18H15Cl3N2S', 'Sulconazole [INN:BAN]', '1H-IMIDAZOLE, 1-(2-(((4-CHLOROPHENYL)METHYL)THIO)-2-(2,4-DICHLOROPHENYL)ETHYL)-', '1H-IMIDAZOLE, 1-(2-(((4-CHLOROPHENYL)METHYL)THIO)-2-(2,4-DICHLOROPHENYL)ETHYL)-, (+/-)-', '()-Sulconazole', '1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-', 'Spectrum_001416', 'SULCONAZOLE [MI]', ""1-(beta-(4''-chlorobenzylthio)-2'4'-dichlorophenethyl)imidazole"", 'Prestwick0_000810', 'Prestwick1_000810', 'Prestwick2_000810', 'Prestwick3_000810', 'Spectrum2_001422', 'Spectrum3_001457', 'Spectrum4_000436', 'Spectrum5_001155', 'SULCONAZOLE [VANDF]', 'CHEMBL1221', 'SCHEMBL34761', 'BSPBio_000679', 'BSPBio_002953', 'KBioGR_000792', 'KBioSS_001896', 'SULCONAZOLE [WHO-DD]', 'cid_65495', 'DivK1c_000220', 'SPBio_001524', 'SPBio_002600', 'BPBio1_000747', 'CHEBI:9325', 'DTXCID6024129', 'BDBM31770', 'HY-B1460B', 'KBio1_000220', 'KBio2_001896', 'KBio2_004464', 'KBio2_007032', 'KBio3_002453', 'D01AC09', 'AFNXATANNDIXLG-UHFFFAOYSA-N', 'NINDS_000220', 'AKOS015961204', 'DB06820', 'IDI1_000220', 'NCGC00018250-02', 'AC-13116', 'SBI-0051660.P002', 'AB00053607', 'CS-0013811', 'FT-0630725', 'C08076', 'D08535', 'AB00053607_16', 'AB00053607_17', 'EN300-18563874', 'Q2392530', 'BRD-A70649075-008-05-0', 'BRD-A70649075-008-17-5', '1-[2,4-dichloro-beta-(4-chlorobenzylthio)phenethyl]imidazole', '(+-)-1-(2,4-dichloro-beta-((4-chlorobenzyl)thio)phenethyl)imidazole', '1-(2-(4-chlorobenzylthio)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-(2-(((4-CHLOROPHENYL)METHYL)THIO)-2-(2,4-DICHLOROPHENYL)ETHYL)-1H-IMIDAZOLE', '1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-(9CI)', 'rac-1-(2-((4-chlorobenzyl)sulfanyl)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'DB-053840', '1-[beta-[(4-Chlorobenzyl)thio]-2,4-dichlorophenethyl]-1H-imidazole', '61318-91-0', 'Sulconazole (mononitrate)', 'Sulconazole nitrate', 'Exelderm', '82382-23-8', 'Sulconazole nitrate salt', '1-[2-(4-Chlorobenzylthio)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate', 'Sulconazolenitrate', 'Sulcosyn', 'RS 44872', 'RS-44872', 'Sulconazole (nitrate)', '1-(2-((4-Chlorobenzyl)thio)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', 'NSC-757849', 'RS-44872-00-10-3', '1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid', 'MLS000028611', 'DTXSID2045490', '1-(2-[p-Chlorobenzylthio]-2-[2,4-dichlorophenyl]ethyl)-1H-imidazole', 'Sulconazole mononitrate', '1T89100D5U', '61318-91-0 (NITRATE)', 'SMR000058734', '(+/-)-Sulconazole (nitrate)', 'DTXCID0025490', '(+/-)-Sulconazole (mononitrate)', 'sulconazle nitrate', 'SR-01000000237', 'UNII-1T89100D5U', '1-(2-(4-chlorobenzylthio)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', 'Exelderm (TN)', 'Prestwick_128', 'MFCD00058163', 'Sulconazole nitrate [USAN:USP:JAN]', 'Opera_ID_1591', 'NCGC00016898-01', '()-Sulconazole (nitrate)', '(+-)-1-(2,4-Dichloro-beta-((4-chlorobenzyl)thio)phenethyl)imidazole nitrate', 'Sulconazole nitrate (1:x)', 'SULCONAZOLENITRATESALT', 'CAS-61318-91-0', '(+-)-1-(2,4-Dichloro-beta-((p-chlorobenzyl)thio)phenethyl)imidazole mononitrate', 'SCHEMBL36906', 'MLS001146948', 'MLS002222171', '()-Sulconazole (mononitrate)', 'SPECTRUM1501148', 'CHEBI:9326', 'Sulconazole nitrate (JAN/USP)', 'CHEMBL1200348', 'SULCONAZOLE NITRATE [MI]', 'HMS500K22', 'SULCONAZOLE NITRATE [JAN]', 'HMS1570B21', 'HMS1921L03', 'HMS2092H09', 'HMS2097B21', 'HMS2232B18', 'HMS3370H17', 'HMS3652C18', 'HMS3714B21', 'Pharmakon1600-01501148', 'SULCONAZOLE NITRATE [USAN]', 'SULCONAZOLE NITRATE [VANDF]', 'BCP15962', 'HY-B1460', 'SULCONAZOLE NITRATE [MART.]', 'Tox21_110671', 'CCG-39015', 'NSC757849', 's4120', 'SULCONAZOLE NITRATE [USP-RS]', 'SULCONAZOLE NITRATE [WHO-DD]', 'AKOS015897482', 'Tox21_110671_1', 'KS-1471', 'NSC 757849', '1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', 'NCGC00018250-06', 'NCGC00094911-01', 'NCGC00094911-02', 'NCGC00094911-03', 'NCGC00094911-04', 'SULCONAZOLE NITRATE [ORANGE BOOK]', '1H-Imidazole, 1-(2-(((4-chlorophenyl)methyl)thio)-2-(2,4-dichlorophenyl)ethyl)-, mononitrate, (+-)-', '1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-, nitrate (9CI)', 'AC-26451', 'SULCONAZOLE NITRATE [USP MONOGRAPH]', 'CS-0013167', 'FT-0659334', 'SW196439-3', 'U0112', 'D00886', 'RS-44872-00-1O-3', 'A833159', 'A916203', 'SR-01000000237-2', 'SR-01000000237-4', 'Q27252867', '(+/-)-1-(2,4-DICHLORO-.BETA.-((P-CHLOROBENZYL)THIO)PHENETHYL)IMIDAZOLE MONONITRATE', '1-[2-[(4-chlorophenyl)methylthio]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', '1H-IMIDAZOLE, 1-(2-(((4-CHLOROPHENYL)METHYL)THIO)-2-(2,4-DICHLOROPHENYL)ETHYL)-, MONONITRATE, (+/-)-', '1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-, nitrate (1:1)', '(±)-Sulconazole (mononitrate)', 'sulconazole', 'Sulconazole (mononitrate)', '61318-91-0']"	396.002153	6.408580000000003	positive	mcebio	pluskal_mce_1D2_B24_id
WBYNZQXAAWPAGR-UHFFFAOYSA-N	WBYNZQXAAWPAGR	CC(C)Oc1c(CNc2cc(-c3ccccc3)nc3ncnn23)ccc(Cl)c1	CC(C)Oc1c(CNc2cc(-c3ccccc3)nc3ncnn23)ccc(Cl)c1	AF64394	['AF64394', '1637300-25-4', 'N-(4-chloro-2-isopropoxybenzyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '(4-Chloro-2-isopropoxy-benzyl)-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-amine', 'N-[(4-chloro-2-propan-2-yloxyphenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'N-{[4-chloro-2-(propan-2-yloxy)phenyl]methyl}-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'AF 64394', 'BCP29864', 'EX-A2781', 'AKOS037648940', 'AC-35695', 'AF-64394', 'BS-16081', 'HY-12664', 'CS-0012165', 'AF-64394; AF 64394', 'D80558', 'A934994', 'Z2327235714', 'N-[[4-Chloro-2-(1-methylethoxy)phenyl]methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'AF64394', 'AF64394', '1637300-25-4']	393.135638	3.3520400000000024	positive	mcebio	pluskal_mce_1D2_B24_id
JXONINOYTKKXQQ-CQSZACIVSA-N	JXONINOYTKKXQQ	COc1c(OC)c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc(N)c3N)c1	COc1c(OC)c(Br)cc([C@H]2C(C#N)=C(N)Oc3c2ccc(N)c3N)c1	Crolibulin	['Crolibulin', '1000852-17-4', 'EPC2407', 'Crolibulin [USAN]', 'EPC 2407', '9ENT43KY91', 'EPC-2407', '(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile', 'Crolibulin (USAN)', '(R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile', '(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile', 'Crolibulin [USAN:INN]', 'UNII-9ENT43KY91', 'EPC2407; crinobulin', 'Crolibulin; EPC2407', 'CROLIBULIN [INN]', 'CROLIBULIN [WHO-DD]', 'SCHEMBL1750575', 'CHEMBL2103852', 'DTXSID10142925', 'CHEBI:177518', 'JXONINOYTKKXQQ-CQSZACIVSA-N', '4H-1-Benzopyran-3-carbonitrile, 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-, (4R)-;4H-1-Benzopyran-3-carbonitrile, 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-, (4R)-', 'EX-A2452', 'AKOS040741574', 'DB12925', 'AC-36076', 'HY-13603', 'MS-27274', 'CS-0007407', 'NS00072216', 'D09882', 'Q27272449', '(r)-2,7,8-triamino-3-cyano-4-(3-bromo-4,5-dimethoxyphenyl)-4h-chromene', 'BG0', 'J3.648.108K', 'Crolibulin', 'Crolibulin', '1000852-17-4']	416.048403	0.5910100000000003	missing	mcebio	pluskal_mce_1D2_B24_id
ZGVIUMKHTXKKOX-UHFFFAOYSA-N	ZGVIUMKHTXKKOX	O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1	O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1	327092-81-9	['327092-81-9', '3-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid', 'AKR1C3-IN-1', '3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid', '3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid', 'CRT0036521', 'CHEMBL1566492', '3-(3,4-Dihydroisoquinolin-2(1H)-ylsulphonyl)benzoic acid', '3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid', '3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid', 'TimTec1_006094', 'Oprea1_065304', 'MLS001204143', 'SCHEMBL2011206', '3-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoicacid', 'DTXSID20351900', 'ZGVIUMKHTXKKOX-UHFFFAOYSA-N', 'HMS1551E22', 'HMS2843O18', 'HMS3749G07', 'EX-A5287', 'BDBM50396676', 'CCG-17942', 'MFCD01197550', 'AKOS000114672', 'CS-7878', 'NCGC00390451-01', 'AS-70101', 'SMR000523422', 'HY-107379', 'EU-0040696', 'EN300-00303', 'D82669', 'AB00032146-01', 'Q27451394', 'Z53035377', '3-(3,4dihydroisoquinoline-2(1h)-ylsulfonyl) benzoic acid', 'Benzoic acid, 3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-', '3-[3,4-DIHYDRO-2(1H)-ISOQUINOLINYLSULFONYL]BENZOIC ACID', '0SZ', 'ALBB-025107', 'STK664075', 'benzoic acid, 3-[(3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]-', '327092-81-9', 'AKR1C3-IN-1', '327092-81-9']	317.072179	1.85966	negative	mcebio	pluskal_mce_1D2_B24_id
CYORWDWRQMVGHN-UHFFFAOYSA-N	CYORWDWRQMVGHN	CC(C)n1nc(-c2ccc(NC(=O)Nc3c(F)ccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21	CC(C)n1nc(-c2ccc(NC(=O)Nc3c(F)ccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21	AD80	"['AD80', '1384071-99-1', 'CHEMBL5178384', '1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea', '1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea', 'AD-80', 'SCHEMBL14985438', 'CYORWDWRQMVGHN-UHFFFAOYSA-N', 'BCP25106', 'EX-A1372', 'BDBM50604441', 's8518', 'ZB1526', 'AKOS037515566', 'CCG-269478', 'CS-6926', 'AC-33579', 'BS-15325', ""N-[4-[4-Amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea"", 'HY-101963', 'C72540', 'A905600', 'AD80', 'AD80', '1384071-99-1']"	473.158721	3.4533200000000006	both	mcebio	pluskal_mce_1D2_B24_id
YSCNMFDFYJUPEF-OWOJBTEDSA-N	YSCNMFDFYJUPEF	O=S(=O)(O)c1c(C=Cc2c(S(=O)(=O)O)cc(N=C=S)cc2)ccc(N=C=S)c1	O=S(=O)(O)c1c(/C=C/c2c(S(=O)(=O)O)cc(N=C=S)cc2)ccc(N=C=S)c1	dids	"['dids', '53005-05-3', ""4,4'-Diisothiocyanatostilbene-2,2'-disulfonic acid"", ""4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid"", 'CHEBI:4286', 'Q1O6DSW23R', 'CHEMBL1162148', ""4,4'-Diisothiocyano-2,2'-Stilbenedisulfonic Acid"", ""4,4'-Diisothiocyanato-2,2'-stilbenedisulfonic acid"", ""6,6'-(Ethene-1,2-diyl)bis(3-isothiocyanatobenzenesulfonic acid)"", ""(E)-6,6'-(ethene-1,2-diyl)bis(3-isothiocyanatobenzenesulfonic acid)"", 'MFCD00065493', 'DIDS [MI]', 'UNII-Q1O6DSW23R', 'SCHEMBL38212', ""4,4'-diisothiocyano-trans-stilbene-2,2'-disulfonic acid"", 'CHEBI:36511', 'YSCNMFDFYJUPEF-OWOJBTEDSA-N', 'EX-A6863', 'BDBM50044628', 'LMPK13090003', 'AKOS015853927', 'HY-121693', '3-(1,3-Dihydro-isoindol-2-yl)-benzoicacid', 'CS-0083070', 'DIDS, Disodium Salt - CAS 53005-05-3', 'A829346', 'Q4036893', 'BRD-K13872703-304-01-8', 'Q27891744', ""(E)-4,4'-diisothiocyanato-2,2'-stilbenedisulfonic acid"", ""2,2'-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)"", ""2,2'-(1,2-Ethenediyl)bis(5-isothiocyanatobenzenesulfonic acid)"", ""2,2'-(E)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)"", ""4,4'-DIISOTHIOCYANATO-2,2'-STILBENEDISULFONIC ACID, (E)-"", ""5,5'-diisothiocyanato-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid"", ""5,5'-diisothiocyanato-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid"", '5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)vinyl]benzenesulfonic acid', ""BENZENESULFONIC ACID, 2,2'-(1,2-ETHENEDIYL)BIS(5-ISOTHIOCYANATO-, (E)-"", ""BENZENESULFONIC ACID, 2,2'-(1E)-1,2-ETHENEDIYLBIS(5-ISOTHIOCYANATO-"", ""2,2'-[(E)-Ethene-1,2-diyl]bis(5-isothiocyanatobenzenesulfonic acid)"", '67483-13-0', 'DIDS (sodium salt)', 'HY-D0086', 'CS-0009997', 'MDL101114ZA', 'dids', 'DIDS (sodium salt)', '67483-13-0']"	453.94217	2.7323400000000007	missing	mcebio	pluskal_mce_1D2_B24_id
SLURUCSFDHKXFR-WWMWMSKMSA-N	SLURUCSFDHKXFR	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC4C(OC5C(OC)OCCN45)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O3)c(O)c1C2=O	PNU-159682	"['PNU-159682', '202350-68-3', 'UNII-CQ5A9ZNT7C', 'CQ5A9ZNT7C', 'PNU-159682 (GMP)', 'PNU159682', 'PNU 159682', ""(8S,10S)-6,8,11-Trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-(((1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl)oxy)-7,8,9,10-tetrahydrotetracene-5,12-dione"", ""(8S,10S)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-(((1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano(4',3':4,5)oxazolo(2,3-C)(1,4)oxazin-3-yl)oxy)-5,12-naphthacenedione"", '(7S,9S)-6,9,11-Trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione', ""5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-(((1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano(4',3':4,5)oxazolo(2,3-C)(1,4)oxazin-3-yl)oxy)-, (8S,10S)-"", ""(8S,10S)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[(1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy]-5,12-naphthacenedione"", 'SCHEMBL3801318', 'CHEMBL4777727', 'SLURUCSFDHKXFR-WWMWMSKMSA-N', 'EX-A3364', 'HY-16700G', 'AKOS027326779', 'CS-3298', 'BP-29359', 'HY-16700', 'MS-30920', 'CS-0899275', 'A903771', '(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-{[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.0,tridecan-4-yl]oxy}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione', ""(8S,10S)-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-{[(1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4',3':4,5] [1,3] oxazolo[2,3-c][1,4]oxazin-3-yl]oxy}-7,8,9,10-tetrahydrotetracene-5,12-dione"", ""(8S,10S)-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-{[(1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4',3':4,5][1,3]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy}-7,8,9,10-tetrahydrotetracene-5,12-dione"", 'PNU-159682', 'PNU-159682', '202350-68-3']"	641.21084	-1.004189999999997	positive	mcebio	pluskal_mce_1D2_B24_id
HWSHOMMVLGBIDN-UHFFFAOYSA-N	HWSHOMMVLGBIDN	CC(C)(C)NC(=O)c1cncn1C1CCN(c2ncc(-c3nnc(C(F)(F)F)o3)cc2)CC1	CC(C)(C)NC(=O)c1cncn1C1CCN(c2ncc(-c3nnc(C(F)(F)F)o3)cc2)CC1	WNK463	['WNK463', '2012607-27-9', 'N-Tert-Butyl-1-(1-{5-[5-(Trifluoromethyl)-1,3,4-Oxadiazol-2-Yl]pyridin-2-Yl}piperidin-4-Yl)-1h-Imidazole-5-Carboxamide', 'N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)piperidin-4-yl)-1H-imidazole-5-carboxamide', 'N-tert-Butyl-3-[1-[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]piperidin-4-yl]imidazole-4-carboxamide', 'N-tert-butyl-1-(1-(5-(5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)piperidin-4-yl)-1H-imidazole-5-carboxamide', 'WNK-463', 'WNK463 monohydrate', 'SCHEMBL20558708', 'HWSHOMMVLGBIDN-UHFFFAOYSA-N', 'BCP29014', 'EX-A2547', 's8358', 'AKOS032945049', 'CCG-269378', 'CS-5921', 'AC-36125', 'AS-55874', 'BW164081', 'HY-100626', 'C73812', 'Q27455714', 'NVP-WNK463; NVP-WNK 463; NVP-WNK-463;WNK-463; WNK 463', '5FJ', 'J3.591.084K', 'WNK463', 'WNK463', '2012607-27-9']	463.194358	2.846650000000001	both	mcebio	pluskal_mce_1D2_C1_id
HJGMCDHQPXTGAV-UHFFFAOYSA-N	HJGMCDHQPXTGAV	O=C(COc1ccc(Cl)cc1)NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1	O=C(COc1ccc(Cl)cc1)NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1	ISRIB	"['ISRIB', 'trans-ISRIB', '1597403-47-8', '548470-11-7', 'ISRIB (trans-isomer)', ""N,N'-(cis-Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)"", '1597403-48-9', 'ISRIB trans-isomer', '2-(4-chlorophenoxy)-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]acetamide', ""N,N'-(Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)"", ""N,N'-trans-1,4-cyclohexanediylbis[2-(4-chlorophenoxy)acetamide]"", ""N,N'-((1r,4r)-cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)"", ""Acetamide, N,N'-trans-1,4-cyclohexanediylbis[2-(4-chlorophenoxy)-"", '2-(4-chlorophenoxy)-N-{4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}acetamide', '2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide', '2-(4-chlorophenoxy)-N-[(1s,4s)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl]acetamide', 'cis-ISRIB', 'ISRIB(trans-isomer)', 'C22H24Cl2N2O4', 'Trans-isomer', 'C7B', 'cis-ISRIB;ISRIB', 'ISRIB (cis-isomer)', 'S6SZR97SBZ', 'Oprea1_706389', 'CHEMBL4303573', 'SCHEMBL16082980', 'SCHEMBL16082988', 'SCHEMBL16083047', 'EX-A298', 'DTXSID601045380', 'HMS3887M19', 'SMDC750213', 'BCP10786', 'BCP23947', 'ISRIB, >=98% (HPLC)', 'SMDC-750213', 'XNC40347', 'XNC40348', 'HY-12495A', 'MFCD27952932', 's7400', 'AKOS003300916', 'AKOS025142075', 'AKOS030633038', 'CCG-269245', 'NCGC00384174-11', 'NCGC00389802-01', 'AC-35228', 'AS-16593', 'AS-55833', 'DS-19940', 'CS-0029263', 'CS-0187553', 'FT-0700328', 'S0706', 'C73020', 'A897811', 'A899328', 'J-690321', ""N,N'-1,4-Cyclohexanediylbis[2-(4-chlorophenoxy)acetamide]"", ""N,N'-(cis-Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide"", ""N,N'-(trans-cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)"", ""trans-N,N'-(cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)"", '2-(4-chlorophenoxy)-N-[(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl]acetamide', 'MFCD30730068', 'STK435431', 'DA-28222', 'A14302', ""N,N'-cyclohexane-1,4-diylbis[2-(4-chlorophenoxy)acetamide]"", '2-(4-chlorophenoxy)-N-(4-{[(4-chlorophenoxy)acetyl]amino}cyclohexyl)acetamide', 'N-[4alpha-[[(4-Chlorophenoxy)acetyl]amino]cyclohexane-1beta-yl]-2-(4-chlorophenyloxy)acetamide', 'N-[4beta-[[(4-Chlorophenoxy)acetyl]amino]cyclohexane-1beta-yl]-2-(4-chlorophenyloxy)acetamide', 'ISRIB', 'ISRIB (trans-isomer)', '1597403-47-8']"	450.111313	3.069980000000001	missing	mcebio	pluskal_mce_1D2_C1_id
NPJCURIANJMFEO-UHFFFAOYSA-N	NPJCURIANJMFEO	COc1c(Nc2nc3c(CCN3)c(Nc3ccccc3S(=O)(=O)NC(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	COc1c(Nc2nc3c(CCN3)c(Nc3ccccc3S(=O)(=O)NC(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	conteltinib	['conteltinib', '1384860-29-0', 'Conteltinib [INN]', 'URX2UMQ8XV', 'UNII-URX2UMQ8XV', 'CT-707', '2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide', 'US9428508, 96', 'Benzenesulfonamide, 2-((6,7-dihydro-2-((2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-N-(1-methylethyl)-', 'CONTELTINIB [WHO-DD]', 'GTPL9763', 'CHEMBL3899477', 'SCHEMBL15333520', 'BDBM245641', 'CT707', 'EX-A5571', 'AKOS040741563', 'example 96 [WO2012092880]', 'MS-30888', 'HY-109084', 'CS-0039261', 'conteltinib', 'Conteltinib', '1384860-29-0']	635.336607	0.934510000000004	missing	mcebio	pluskal_mce_1D2_C1_id
OIIMUKXVVLRCAF-UHFFFAOYSA-N	OIIMUKXVVLRCAF	COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O	COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O	mitoquinone	['mitoquinone', 'Mitoquinone cation', 'Mitoquinone ion', '444890-41-9', 'Mito-Q', 'MitoQ', '47BYS17IY0', 'UNII-47BYS17IY0', '(10-(2,5-Dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl)triphenyl phosphonium', '10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium', 'MitoQ; MitoQ10', 'MITOQUINONE [WHO-DD]', 'CHEMBL1229093', 'SCHEMBL12135674', 'EX-A926', 'BCP19134', 'AKOS032946183', 'HY-100116', 'CS-0018095', 'Q27259044', 'A17092', '845959-50-4', 'Mitoquinone (mesylate)', 'Mitoquinone mesylate', 'Mitoquinone methanesulfonate', 'UNII-6E01CG547T', '6E01CG547T', 'Phosphonium, (10-(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)triphenyl-, methanesulfonate (1:1)', '10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium;methanesulfonate', 'MitoQ10 mesylate', 'Mitoubiquinone mesylate', 'SCHEMBL4423673', 'CHEMBL4074884', 'DTXSID00233573', 'BCP24825', 'EX-A1985', 'MITOQUINONE MESILATE [WHO-DD]', 'CS-7565', 'HY-100116A', 'Q15425822', 'Mitoquinone methanesulfonate; MitoQ10 mesylate; MitoQ mesylate;MitoQ', 'MitoQ (mesylate); MitoQ10 (mesylate)', 'mitoquinone', 'Mitoquinone (mesylate)', '845959-50-4']	583.297173	7.464100000000008	positive	mcebio	pluskal_mce_1D2_C1_id
SQMWSBKSHWARHU-SDBHATRESA-N	SQMWSBKSHWARHU	OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O	N6-Cyclopentyladenosine	['N6-Cyclopentyladenosine', '41552-82-3', '(2R,3R,4S,5R)-2-(6-(Cyclopentylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'N(6)-Cyclopentyladenosine', 'n-cyclopentyladenosine', 'Cyclopentyladenosine', 'Adenosine, N-cyclopentyl-', '7LG47VG1ID', 'CHEMBL68738', 'MLS000028368', 'SMR000058639', 'UK-80882', '(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'CPA;UK-80882', 'N6-CyclopentylAdo', 'n-cyclopentyl-adenosine', 'Opera_ID_1056', 'UNII-7LG47VG1ID', 'GTPL380', 'MLS001077332', 'MLS002153196', 'SCHEMBL120481', 'N6-cyclopentyladenosine (CPA)', 'N6-Cyclopentyladenosine, solid', 'cid_657378', 'BDBM25400', 'SQMWSBKSHWARHU-SDBHATRESA-N', 'HMS2232M15', 'HMS3412D12', 'HMS3676D12', 'MFCD00036845', 'PDSP1_001069', 'PDSP2_001053', 'AKOS016009596', 'NCGC00023909-04', 'NCGC00023909-05', 'NCGC00023909-06', 'NCGC00023909-11', 'AC-27402', 'MS-25073', 'HY-103181', 'CS-0025188', 'J-523544', 'Q6590371', '(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', '3GU', 'n6-cyclopentyl-adenosine', 'CPA; UK-80882', 'N6-Cyclopentyladenosine', 'N6-Cyclopentyladenosine', '41552-82-3']	335.159354	-1.01673	positive	mcebio	pluskal_mce_1D2_C1_id
BPQMGSKTAYIVFO-UHFFFAOYSA-N	BPQMGSKTAYIVFO	CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1	CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1	Vismodegib	['Vismodegib', '879085-55-9', 'GDC-0449', 'Erivedge', '2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide', 'Vismodegib (GDC-0449)', 'HhAntag691', 'GDC0449', 'GDC 0449', 'vismodegibum', 'NSC-747691', 'NSC 747691', 'NSC-755986', 'UNII-25X868M3DS', 'CHEBI:66903', 'HSDB 8130', '25X868M3DS', 'R 3616', '2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-(methylsulfonyl)benzamide', 'CHEMBL473417', 'DTXSID40236689', 'NSC755986', '2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide', '2-chloro-n-[4-chloro-3-(pyridin-2-yl)phenyl]-4-methanesulfonylbenzamide', '2-Chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)benzamide', 'Benzamide, 2-chloro-N-(4-chloro-3-(2-pyridinyl)phenyl)-4-(methylsulfonyl)-', '2-chloro-n-(4-chloro-3-(2-pyridinyl)phenyl)-4-(methylsulfonyl)benzamide', '2-chloro-N-(4-chloro-3-pyridin-2-yl-phenyl)-4-methanesulfonyl-benzamide', '2-Chloranyl-~{n}-(4-Chloranyl-3-Pyridin-2-Yl-Phenyl)-4-Methylsulfonyl-Benzamide', '2-CHLORO-N-(4-CHLORO-3-PYRIDIN-2-YL)PHENYL)-4-(METHYLSULFONYL)BENZAMIDE', 'Erivedge (TN)', 'Vismodegib [USAN]', 'Vismodegib [USAN:INN]', 'VIS', 'NSC747691', 'Hh-Antag691', 'HhAntag 691', 'Vismodegib, free base', 'RG 3616', 'RG-3616', 'methanesulfonylbenzamide', 'VISMODEGIB [MI]', 'VISMODEGIB [INN]', 'Vismodegib (USAN/INN)', 'VISMODEGIB [VANDF]', 'Vismodegib; GDC-0449', 'R-3616', 'VISMODEGIB [WHO-DD]', 'MLS006012035', 'SCHEMBL302587', 'GTPL6975', 'Hedgehog Antagonist GDC-0449', 'VISMODEGIB [ORANGE BOOK]', 'CUR-691', 'DTXCID20159180', 'GDC-449', 'L01XX43', 'BPQMGSKTAYIVFO-UHFFFAOYSA-N', 'BCPP000223', 'HMS3604K16', 'HMS3654E17', 'BCP01715', 'EX-A2178', 'BDBM50249522', 'MFCD12407408', 'NSC755809', 's1082', 'GDC-0449,Vismodegib, HhAntag691', '2-Chloro-N-(4-chloro-3-(pyridin-2-yl)-phenyl)-4-(methylsulfonyl)benzamide', 'AKOS015966534', 'BCP9000713', 'CCG-264811', 'CS-0255', 'DB08828', 'NSC-755809', 'PB15086', 'NCGC00242497-01', 'NCGC00242497-02', 'NCGC00242497-06', 'NCGC00242497-12', 'AC-26969', 'AS-14066', 'HY-10440', 'SMR004703564', 'FT-0675833', 'NS00072471', 'SW218087-2', 'D09992', 'V-4050', 'AB01565813_02', 'EN300-7413185', 'SR-01000941574', '2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-', 'J-509076', 'Q2070286', 'SR-01000941574-1', '2-Chloro-N-(4-chloro-3-(2-pyridl)phenyl)-4-(methylsulfonyl)benzamide', '2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methyl sulfonyl)benzamide', 'GDC-0449 (Vismodegib)', 'GDC-0449 - Selumetinib', 'EC-000.2333', '2-chloro-N~1~-[4-chloro-3-(2-pyridyl)phenyl]-4-(methylsulfonyl)benzamide', '2-CHLORO-N-[4-CHLORO-3-(2-PYRIDINYL)PHENYL]-4-(METHYLSULFONYL)-BENZAMIDE', 'Vismodegib', 'Vismodegib', '879085-55-9']	420.010219	3.7878500000000015	negative	mcebio	pluskal_mce_1D2_C1_id
MZABAGHILOTTOD-UHFFFAOYSA-N	MZABAGHILOTTOD	CNc1c2ncn(Cc3ccccc3F)c2ncn1	CNc1c2ncn(Cc3ccccc3F)c2ncn1	101155-02-6	['101155-02-6', 'BW-A 78U', 'BW-A78U', '9-(2-fluorobenzyl)-6-(methylamino)-9H-purine', '9-[(2-fluorophenyl)methyl]-N-methylpurin-6-amine', '9H-Purin-6-amine, 9-[(2-fluorophenyl)methyl]-N-methyl-', '9-(2-Fluorobenzyl)-N-methyl-9H-purin-6-amine', 'DX8S5Q0N0S', 'BW A78U', '9-((2-Fluorophenyl)methyl)-N-methyl-9H-purin-6-amine', '9H-Purin-6-amine, 9-((2-fluorophenyl)methyl)-N-methyl-', 'CHEMBL445098', 'BW-A-78U', 'BRN 4517870', 'UNII-DX8S5Q0N0S', 'CHEMBL7359', 'BWA-78U', 'SCHEMBL1883213', 'DTXSID50143759', 'BCP30171', 'EX-A3196', 'BDBM50058210', 's6576', 'AKOS030562250', 'BW A78U;BW-A 78U;BW-A78U', 'MS-23624', 'HY-100118', 'CS-0018097', '[9-(2-Fluoro-benzyl)-9H-purin-6-yl]-methyl-amine; compound with methanesulfonic acid', 'A17098', '101155-02-6', 'BW-A 78U', '101155-02-6']	257.107674	1.19166	positive	mcebio	pluskal_mce_1D2_C1_id
PUOAETJYKQITMO-LANLRWRYSA-N	PUOAETJYKQITMO	COc1c(-n2cnc(C)c2)ccc(C=C2CCCN(C(C)c3ccc(F)cc3)C2=O)c1	COc1c(-n2cnc(C)c2)ccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1	870843-42-8	['870843-42-8', 'E 2012', 'E-2012', '(E)-1-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-3-[3-METHOXY-4-(4-METHYL-1H-IMIDAZOL-1-YL)BENZYLIDENE]PIPERIDIN-2-ONE', 'E2012', '3LSD4Y5F0F', 'CHEMBL1224151', '(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one', '(S,E)-1-(1-(4-fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene)piperidin-2-one', '(3E)-1-((1S)-1-(4-Fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene)piperidin-2-one', '(e)-1-((1s)-1-(4-fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1h-imidazol-1-yl)benzylidene)piperidin-2-one', '2-Piperidinone, 1-((1S)-1-(4-fluorophenyl)ethyl)-3-((3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)methylene)-, (3E)-', 'PUOAETJYKQITMO-LANLRWRYSA-N', '(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one', 'CID 11560787', 'UNII-3LSD4Y5F0F', 'GTPL7358', 'SCHEMBL1238634', 'SCHEMBL1238639', 'DTXSID30468614', 'BDBM50364033', 'AKOS015851616', 'AKOS016003784', 'CS-0293', 'DB05171', 'NCGC00378817-01', '(3e)-1-[(1s)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methyl-1h-imidazol-1-yl)phenyl]methylene]-2-piperidinone', 'AC-24397', 'AS-55856', 'HY-10016', 'NS00072140', 'F83533', 'A898090', 'J-501810', 'Q27077136', '(S,E)-1-(1-(4-fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene)piperidin-2-one;E-2012', '(e)-1-[(1s)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1h-imidazol-1-yl)benzylidene]piperi', '870843-42-8', 'E 2012', '870843-42-8']	419.200905	4.278870000000004	positive	mcebio	pluskal_mce_1D2_C1_id
VGIGHGMPMUCLIQ-UHFFFAOYSA-N	VGIGHGMPMUCLIQ	O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1	O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1	Fananserin	['Fananserin', '127625-29-0', 'RP 62203', 'RP-62203', '2H-Naphth[1,8-cd]isothiazole, 2-[3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]-, 1,1-dioxide', 'CHEMBL83894', 'DTXSID8046743', '38QJ762ET6', '2-(3-(4-(p-Fluorophenyl)-1-piperazinyl)propyl)-2H-naphth(1,8-cd)isothiazole 1,1-dioxide', '2H-Naphth(1,8-cd)isothiazole, 2-(3-(4-(4-fluorophenyl)-1-piperazinyl)propyl)-, 1,1-dioxide', 'NCGC00167808-01', 'Fananserin [USAN:INN]', 'DTXCID6026743', '[3H]fananserin', '2-(3-(4-(4-fluorophenyl)piperazin-1-yl)propyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide', 'Fananserin [INN]', 'CAS-127625-29-0', 'Fananserin (USAN/INN)', 'UNII-38QJ762ET6', '2-{3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl}-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide', '[3H]RP62203', '[3H]RP-62203', 'FANANSERIN [USAN]', 'SCHEMBL340722', 'ChEMBL_131689', 'GTPL3229', 'GTPL5434', 'CHEBI:92159', 'HMS3269J05', 'HMS3413N09', 'HMS3677N09', 'Tox21 112587', 'Tox21_112587', 'BDBM50010044', 'AKOS024457217', 'Tox21_112587_1', 'RP62203', 'NCGC00167808-02', 'AS-74345', 'HY-103104', 'CS-0024310', 'NS00125953', 'D02656', 'D92863', 'L003900', 'J-005514', 'Q5433633', 'BRD-K08998509-001-01-6', '2-{3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl}naphtho[1,8-cd]isothiazole 1,1-dioxide', '2-{3-[4-(4-Fluorophenyl)-1piperazinyl]propyl}naphtho[1,8-cd]isothiazole 1,1-dioxide', '2-[3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl]-2H-naphthyl[1,8-cd]isothiazole-1,1-dioxide', '2-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-propyl}-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide', '2-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-propyl}-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide (Fenanserin)', '2-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-propyl}-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide(Fananserin)', '2-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide', '3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide', '3-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-2$l^{6}-thia-3-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaene-2,2-dione', '3-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-2??-thia-3-azatricyclo[6.3.1.0?,(1)(2)]dodeca-1(12),4,6,8,10-pentaene-2,2-dione', 'Fananserin', 'Fananserin', '127625-29-0']	425.157326	2.4022500000000004	positive	mcebio	pluskal_mce_1D2_C1_id
ZTYHZMAZUWOXNC-UHFFFAOYSA-N	ZTYHZMAZUWOXNC	N#Cc1c(-c2ccc(OCC3CC3)cc2)c(C#N)c(SCC(N)=O)nc1N	N#Cc1c(-c2ccc(OCC3CC3)cc2)c(C#N)c(SCC(N)=O)nc1N	BAY 60-6583	['BAY 60-6583', '910487-58-0', 'BAY-60-6583', 'BAY60-6583', '2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide', 'BR 4887', 'UAT5472LHH', 'CHEMBL4202825', '2-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylacetamide', '2-((6-Amino-3,5-dicyano-4-(4-(cyclopropylmethoxy)phenyl)pyridin-2-yl)thio)acetamide', '2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide', '2-[6-Amino-3,5-dicyano-4-(4-cyclopropylmethoxy-phenyl)-pyridin-2-ylsulfanyl]-acetamide', '2-(6-AMINO-3,5-DICYANO-4-(4-(CYCLOPROPYLMETHOXY)PHENYL)PYRIDIN-2-YL)SULFANYLACETAMIDE', '2-(6-AMINO-3,5-DICYANO-4-(4-CYCLOPROPYLMETHOXY-PHENYL)-PYRIDIN-2-YLSULFANYL)-ACETAMIDE', 'I5D', 'UNII-UAT5472LHH', 'GTPL3289', 'SCHEMBL2295404', 'CHEBI:131358', 'DTXSID301028169', 'GLXC-26388', 'BDBM50458369', 'AKOS024458177', 'BAY 606583', 'BAY-606583', 'MS-26203', 'HY-103171', 'CS-0025084', 'E98980', 'BAY 60-6583, >=98% (HPLC)', 'Q4834704', '2-(6-amino-3,5-dicyano-4-(4-(cyclopropylmethoxy)phenyl)pyridin-2-ylthio)acetamide', '2-[[6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]thio]-acetamide', 'Acetamide, 2-((6-amino-3,5-dicyano-4-(4-(cyclopropylmethoxy)phenyl)-2-pyridinyl)thio)-', 'BAY 60-6583', 'BAY 60-6583', '910487-58-0']	379.110296	0.9998900000000002	both	mcebio	pluskal_mce_1D2_C1_id
VBRJFXSFCYEZMQ-HNNXBMFYSA-N	VBRJFXSFCYEZMQ	NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O	N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O	Sdz 220-581	"['Sdz 220-581', '174575-17-8', 'Sdz-220-581', ""alpha-Amino-2'-chloro-5-(phosphonomethyl)(1,1'-biphenyl)-3-propanoic acid"", '(2S)-2-amino-3-[3-(2-chlorophenyl)-5-(phosphonomethyl)phenyl]propanoic acid', ""(s)-alpha-amino-2'-chloro-5-(phosphonomethyl)[1,1'-biphenyl]-3-propanoic acid"", 'C16H17ClNO5P', 'SDZ220-581', 'NCGC00025079-01', 'Tocris-1250', 'Biomol-NT_000193', 'BPBio1_001218', 'SCHEMBL2394195', 'CHEMBL1331280', 'DTXSID301146157', 'HMS3412C08', 'HMS3676C08', 'BCP06933', 'ZGA57517', 'SDZ220581', 'AKOS024456490', 'CS-1475', 'NCGC00025079-02', 'NCGC00025079-09', 'HY-13059', 'F84954', 'SR-01000597426', 'J-011011', 'SR-01000597426-1', ""(1,1'-Biphenyl)-3-propanoic acid, alpha-amino-2'-chloro-5-(phosphonomethyl)-, (S)-"", ""(alphaS)-alpha-Amino-2'-chloro-5-(phosphonomethyl)[1,1'-biphenyl]-3-propanoic acid"", ""(S)-?-Amino-2'-chloro-5-(phosphonomethyl)[1,1'-biphenyl]-3-propanoic acid"", ""[1,1'-Biphenyl]-3-propanoicacid,a-amino-2'-chloro-5-(phosphonomethyl)-,(as)-"", '179411-93-9', 'SDZ 220-581 (hydrochloride)', 'SDZ 220-581 hydrochloride', '(2S)-2-amino-3-[3-(2-chlorophenyl)-5-(phosphonomethyl)phenyl]propanoic acid;hydrochloride', 'HY-13059B', 'F85005', 'SDZ 220-581 hydrochloride, >=98% (HPLC)', 'A919330', ""(S)-alpha-Amino-2'-chloro-5-(phosphonomethyl)-[1,1'-biphenyl]-3-propanoic acid hydrochloride"", 'Sdz 220-581', 'SDZ 220-581 (hydrochloride)', '179411-93-9']"	369.053287	2.1496599999999995	both	mcebio	pluskal_mce_1D2_C2_id
PFHDWRIVDDIFRP-UHFFFAOYSA-N	PFHDWRIVDDIFRP	CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21	CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21	1418308-27-6	['1418308-27-6', 'EI1', 'ei-1', 'KB-145943', '6-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-pentan-3-ylindole-4-carboxamide', '6-Cyano-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-(pentan-3-yl)-1H-indole-4-carboxamide', '6-Cyano-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(1-ethylpropyl)-1H-indole-4-carboxamide', '6-cyano-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-1-(pentan-3-yl)-1H-indole-4-carboxamide', '6-cyano-n-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-1-(1-ethylpropyl)-1h-indole-4-carboxamide', 'EI1; Ezh2 inhibitor', 'Ezh2 inhibitor;EI-1;EI 1', 'GTPL7013', 'SCHEMBL16197843', 'DTXSID101111134', 'BCP23699', 'EX-A2431', 's7611', 'AKOS030526508', 'CCG-268533', 'CS-1654', 'SB19343', 'NCGC00351776-01', 'NCGC00351776-03', 'AC-36069', 'AS-55788', 'HY-15573', 'C72647', 'A911213', 'Q27077166', '1-(1-Ethylpropyl)-4-[[(2-oxo-4,6-dimethyl-1,2-dihydropyridine)-3-ylmethyl]carbamoyl]-1H-indole-6-carbonitrile', '1418308-27-6', 'EI1', '1418308-27-6']	390.205576	4.307140000000003	both	mcebio	pluskal_mce_1D2_C2_id
ZTCJXHNJVLUUMR-UHFFFAOYSA-N	ZTCJXHNJVLUUMR	Ic1ncnc(-c2ccccc2)c1	Ic1ncnc(-c2ccccc2)c1	4-iodo-6-phenylpyrimidine	['4-iodo-6-phenylpyrimidine', '4-IPP', '41270-96-6', '4-Iodo-6-phenyl-pyrimidine', 'CHEMBL497802', 'MIF Antagonist III', 'SCHEMBL244108', 'CHEBI:91213', 'HMS3413L22', 'HMS3677L22', 'BDBM50265608', 'MFCD00234609', 's2643', '4-IPP (4-Iodo-6-phenylpyrimidine)', 'AKOS005266491', 'SB60581', '4-IPP, >=97% (HPLC)', 'BS-16773', 'PD021682', 'HY-110063', 'CS-0032891', 'D80476', 'AC-907/25004997', 'BRD-K25690923-001-01-6', 'Q27163132', '4-iodo-6-phenylpyrimidine', '4-IPP', '41270-96-6']	281.965396	2.36818	positive	mcebio	pluskal_mce_1D2_C2_id
ATSWBWHRHAQVFM-UHFFFAOYSA-N	ATSWBWHRHAQVFM	CC1(C)Cc2c(CO1)sc(NC(=S)NC(=O)c1ccccc1)c2C(=O)O	CC1(C)Cc2c(CO1)sc(NC(=S)NC(=O)c1ccccc1)c2C(=O)O	314042-01-8	['314042-01-8', '2-(3-benzoylthioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid', 'CID-1067700', '2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid', 'ML282', 'CID1067700', 'CID 1067700', 'MLS000673908', 'KUC103669N', 'SMR000297947', '2-{[(benzoylamino)carbonothioyl]amino}-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid', '2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid', 'CBMicro_017018', 'KSC-4-143-resupply', 'ChemDiv1_021248', 'MLS003884829', 'MLS006011907', 'CHEMBL1328505', 'SCHEMBL15647854', 'BDBM43221', 'cid_1067700', 'HMS647F18', 'DTXSID80360013', 'CHEBI:122039', 'HMS2593N14', 'HMS3380I15', 'BCP06876', 'CCG-13339', 'MFCD01557530', 'AKOS001627836', 'KUC103669N-02', 'KUC103669N-03', 'KUC103669N-04', 'NCGC00347068-01', 'AS-16524', 'HY-13452', 'KSC-308-57-1', 'BIM-0017116.P001', 'KSC-228-080-1', 'UNM-0000305820', 'CS-0006906', 'D83420', 'AB00100899-01', 'SR-01000431437', 'SR-01000431437-1', 'Q27210667', '2-(3-Benzoylthioureido)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid', '2-(benzoylthiocarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid', '5,5-dimethyl-2-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid', 'CID-1067700,2-(3-BENZOYLTHIOUREIDO)-5,5-DIMETHYL-5,7-DIHYDRO-4H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID', 'STK026535', '5,5-dimethyl-2-{[(phenylcarbonyl)carbamothioyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid', '314042-01-8', 'CID-1067700', '314042-01-8']	390.070799	2.8249500000000003	negative	mcebio	pluskal_mce_1D2_C2_id
BNDYIYYKEIXHNK-UHFFFAOYSA-N	BNDYIYYKEIXHNK	COc1c(OC)cc2c(Nc3cc(O)ccc3)ncnc2c1	COc1c(OC)cc2c(Nc3cc(O)ccc3)ncnc2c1	whi-p180	"['whi-p180', '211555-08-7', '3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol', '3-((6,7-Dimethoxyquinazolin-4-yl)amino)phenol', '4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE', 'JANEX 3', 'WHI-P180, Hydrochloride', 'CHEMBL127907', '3-[(6,7-Dimethoxy-4-quinazolinyl)amino]phenol', '3-(6,7-dimethoxyquinazolin-4-ylamino)phenol', 'DTQ', '4btk', '1di8', 'Anilinoquinazoline deriv. 5', 'WHI-P180(Janex 3)', 'BDBM4622', 'SCHEMBL1180103', 'DTXSID50943478', 'BNDYIYYKEIXHNK-UHFFFAOYSA-N', 'HMS3229P15', 'BCP15153', 'EX-A3025', 'HSCI1_000392', 'MFCD02683970', 's6520', 'AKOS002350928', 'CS-1702', 'DB03365', 'NCGC00379002-02', 'AC-35237', 'AS-35327', 'HY-15769', 'NS00069348', 'K00036', ""4-(3'-hydroxyanilino)-6,7-dimethoxyquinazoline"", 'A908040', 'A912170', 'Phenol, 3-[(6,7-dimethoxy-4-quinazolinyl)amino]-', 'BRD-K82708110-003-01-5', 'Q27094307', '3-((6,7-Dimethoxyquinazolin-4-yl)amino)phenol hydrochloride', ""WHI-P180; 4-(3'-Hydroxyphenyl)amino-6,7-dimethoxyquinazoline, HCl"", 'JANEX-3', 'EC-000.2374', 'whi-p180', 'WHI-P180', '211555-08-7']"	297.111341	0.5193299999999997	both	mcebio	pluskal_mce_1D2_C2_id
JDZYVVUJIQYGRX-UHFFFAOYSA-N	JDZYVVUJIQYGRX	Cc1cn(-c2cc(F)ccc2)c(=O)cc1	Cc1cn(-c2cc(F)ccc2)c(=O)cc1	FLUOROFENIDONE	['FLUOROFENIDONE', '848353-85-5', '2(1H)-Pyridinone, 1-(3-fluorophenyl)-5-methyl-', '1-(3-fluorophenyl)-5-methylpyridin-2-one', '1-(3-Fluorophenyl)-5-methylpyridin-2(1H)-one', 'AKF-PD', '1-(3-fluorophenyl)-5-methyl-pyridin-2-one', 'TN3HK82GX7', 'SCHEMBL1047536', 'CHEMBL1957146', 'DTXSID10474415', 'BCP10850', 'EX-A3606', 'AKOS037649391', 'BS-18175', 'HY-121246', 'CS-0081300', 'D81501', '1-(3-Fluorophenyl)-5-methyl-2(1H)-pyridinone', '1-(3-fluorophenyl)-5-methyl-2-(1h)-pyridone', 'FLUOROFENIDONE', 'Fluorofenidone', '848353-85-5']	203.074642	2.940190000000001	positive	mcebio	pluskal_mce_1D2_C2_id
OZRMEKAUZBKTTC-UHFFFAOYSA-N	OZRMEKAUZBKTTC	NC(=O)c1cnc(NCCc2cc(Cl)c(O)cc2)nc1NCc1ccccc1	NC(=O)c1cnc(NCCc2cc(Cl)c(O)cc2)nc1NCc1ccccc1	919486-40-1	['919486-40-1', 'AS-1517499', 'AS1517499', '4-(Benzylamino)-2-((3-chloro-4-hydroxyphenethyl)amino)pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, 2-((2-(3-chloro-4-hydroxyphenyl)ethyl)amino)-4-((phenylmethyl)amino)-', '2H31HOT08T', 'CHEMBL228192', 'AS-1571499', '4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide', '4-(benzylamino)-2-{[2-(3-chloro-4-hydroxyphenyl)ethyl]amino}pyrimidine-5-carboxamide', 'UNII-2H31HOT08T', 'AS 1517499', 'OZRMEKAUZBKTTC-UHFFFAOYSA-N', 'SCHEMBL2387000', 'DTXSID30238798', 'HMS3740O03', 'BCP13796', 'EX-A2470', 'BDBM50197554', 's8685', 'AKOS016013167', 'CCG-268628', 'CS-6099', 'SB55495', 'NCGC00386673-01', 'AC-35726', 'AS-73883', 'HY-100614', 'C77148', 'AS1517499, >=98% (HPLC)', 'A916321', 'AS-1517499; AS 1517499', 'Q27254731', '2-(3-chloro-4-hydroxyphenethylamino)-4-(benzylamino)pyrimidine-5-carboxamide', '4-(benzylamino)-2-(3-chloro-4-hydroxyphenethylamino)pyrimidine-5-carboxamide', '4-benzylamino-2-{[2-(3-chloro-4-hydroxyphenyl)ethyl]amino}pyrimidine-5-carboxamide', 'A16802', '919486-40-1', 'AS1517499', '919486-40-1']	397.130553	1.81344	both	mcebio	pluskal_mce_1D2_C2_id
XXDLWRCUPASJGY-AEGYFVCZSA-N	XXDLWRCUPASJGY	CCOC(=O)C1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)C1c1ccc(NCc2ccccc2)cc1	CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1	TCH-165	['TCH-165', '1446350-60-2', 'SCHEMBL20694700', 'rel-Ethyl (4R,5R)-1-benzyl-5-(4-(benzylamino)phenyl)-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate', 'ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate', 'CHEMBL2408481', 'WLZ3367', 'EX-A7177', 'AKOS040742691', 'AC-36781', 'MS-30576', 'HY-120722', 'CS-0078906', 'F76510', '2271197-79-4', 'Ethyl (4R,5R)-1-benzyl-5-(4-(benzylamino)phenyl)-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate', 'ethyl (4R,5R)-1-benzyl-5-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-5H-imidazole-4-carboxylate', '(5R)-1-Benzyl-2-(p-anisyl)-4-phenyl-5beta-[4-(benzylamino)phenyl]-2-imidazoline-4beta-carboxylic acid ethyl ester', 'TCH-165', 'TCH-165', '1446350-60-2']	595.283492	6.653030000000007	positive	mcebio	pluskal_mce_1D2_C2_id
CANZROMYQDHYHR-UHFFFAOYSA-N	CANZROMYQDHYHR	C[N+](C)(C)CC#CCN1CCCC1=O	C[N+](C)(C)CC#CCN1CCCC1=O	Oxotremorine M	['Oxotremorine M', 'oxotremorine-M', '63939-65-1', '[3H]oxotremorine-M', 'N,N,N-trimethyl-4-(2-oxopyrrolidin-1-yl)but-2-yn-1-aminium', 'VWS78J9ZUJ', 'trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium', 'CHEBI:38322', 'N,N,N-Trimethyl-4-(2-oxo-1-pyrrolidinyl)-2-butyn-1-aminium', '2-Butyn-1-aminium, N,N,N-trimethyl-4-(2-oxo-1-pyrrolidinyl)-', 'CHEMBL23957', 'Spectrum_001982', 'Tocris-1067', 'OXO-M', 'Lopac-O-100', 'UNII-VWS78J9ZUJ', 'Lopac0_000954', 'GTPL303', 'KBioSS_002548', 'CHEMBL44674', 'DivK1c_000379', 'GTPL8595', 'SCHEMBL4542695', 'KBio1_000379', 'KBio2_002539', 'KBio2_005107', 'KBio2_007675', 'NINDS_000379', 'BDBM50005677', 'PDSP1_000571', 'PDSP2_000569', 'CCG-205035', 'IDI1_000379', 'NCGC00015758-01', 'NCGC00015758-02', 'NCGC00015758-03', 'NCGC00015758-04', 'NCGC00015758-08', 'NCGC00024979-01', 'NCGC00024979-02', 'L000458', 'Q27088224', 'Trimethyl-[4-(2-oxo-pyrrolidin-1-yl)-but-2-ynyl]-ammonium; iodide', '3854-04-4', 'Oxotremorine M (iodide)', 'oxotremorine methiodide', 'trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium;iodide', 'N,N,N-Trimethyl-4-(2-oxo-1-pyrolidinyl)-2-butyn-1-ammoniumiodide', 'oxotremorine M iodide', 'SR-01000075338', 'Oxotremorine-M iodide', 'Oxotremorine M, solid', 'MLS000859927', 'NIOSH/ER9552000', 'SCHEMBL22468335', 'HMS501C21', 'DTXSID30981277', 'HMS2233F17', 'HMS3262P10', 'HMS3267E18', 'HMS3372B22', 'HMS3414J13', 'HMS3678J11', 'AMY16927', 'Tox21_500954', 'N,N,N,-Trimethyl-4-(2-oxo-1-pyrrolidinyl)-2-butyn-1-ammonium iodide', 'AKOS024456364', 'CCG-222258', 'HY-101372A', 'LP00954', 'NCGC00094256-01', 'NCGC00261639-01', 'MS-24768', 'SMR000326788', 'CS-0021245', 'ER95520000', 'EU-0100954', 'O-100', 'SR-01000075338-1', 'SR-01000075338-3', 'trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium:iodide', '4-(2-Oxo-1-pyrrolidinyl)-N,N,N-trimethyl-2-butyn-1-aminium iodide', 'N,N,N-Trimethyl-4-(2-oxo-1-pyrolidinyl)-2-butyn-1-ammonium iodide', 'N,N,N-Trimethyl-4-(2-oxopyrrolidin-1-yl)but-2-yn-1-aminium iodide', 'N,N,N-Trimethyl-4-(2-oxopyrrolidin-1-yl)but-2-yn-1-aminiumiodide', '2-Butyn-1-aminium, 4-(2-oxo-1-pyrrolidinyl)-N,N,N-trimethyl-, iodide', 'N,N,N-Trimethyl-4-(2-oxo-1-pyrrolidinyl)-2-butyn-1-ammonium iodide', 'Oxotremorine M', 'Oxotremorine M (iodide)', '3854-04-4']	195.14919	0.3184000000000002	positive	mcebio	pluskal_mce_1D2_C2_id
CJLMANFTWLNAKC-UHFFFAOYSA-N	CJLMANFTWLNAKC	COc1cc(-c2c(N)ncc(-c3cc(O)ccc3)c2)cc(OC)c1OC	COc1cc(-c2c(N)ncc(-c3cc(O)ccc3)c2)cc(OC)c1OC	1431985-92-0	['1431985-92-0', 'K02288', '3-[6-Amino-5-(3,4,5-Trimethoxyphenyl)pyridin-3-Yl]phenol', 'K 02288', '3-(6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl)phenol', 'K-02288', 'A3F', 'CHEMBL1230714', 'SCHEMBL16026073', 'BDBM102619', 'HMS3653M16', 'K02288a', 'BCP09946', 'EX-A2085', 'FD5034', 'K 02288a', 'MFCD26936347', 's7359', 'AKOS024458450', 'CCG-268053', 'CS-3395', 'SB19486', 'NCGC00379244-09', 'AC-31394', 'AS-16547', 'HY-12278', 'FT-0768190', 'K02288, >98% (HPLC)', 'SW220200-1', 'Q27457099', '3-[(6-Amino-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenol', 'Phenol, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-', 'DA-33453', 'A14311', '1431985-92-0', 'K02288', '1431985-92-0']	352.142307	0.7389099999999997	positive	mcebio	pluskal_mce_1D2_C2_id
KEJORAMIZFOODM-PWSUYJOCSA-N	KEJORAMIZFOODM	Cc1c(N2C(=O)C3C(O)CCN3C2=O)ccc(C#N)c1Cl	Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl	BMS-564929	['BMS-564929', '627530-84-1', 'BMS 564929', '2-Chloro-3-methyl-4-[(7R,7AS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]benzonitrile', '9BLW27W4X7', 'CHEMBL229264', '(7R,7aS)-2-(3-Chloro-4-cyano-2-methylphenyl)-7-hydroxytetrahydro-2H-pyrrolo(1,2-e)imidazole-1,3-dione', '2-Chloro-4-[(7r,7as)-7-Hydroxy-1,3-Dioxotetrahydro-1h-Pyrrolo[1,2-C]imidazol-2(3h)-Yl]-3-Methylbenzonitrile', 'UNII-9BLW27W4X7', 'KEJORAMIZFOODM-PWSUYJOCSA-N', '2nw4', 'SCHEMBL2967577', 'DTXSID50432357', 'BDBM50598597', 'AKOS027288930', 'CS-1381', 'DB07286', 'BMS-564,929', 'NCGC00378909-01', '8NH', 'BB166739', 'HY-12111', 'MS-24420', 'PS178990', 'NS00069614', 'F84938', 'Q4836003', '(7R,7aS)-2-Chloro-4-(7-hydroxy-1,3-dioxotetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-methylbenzonitrile', '2-Chloro-3-methyl-4-[(7R,7aS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]benzonitrile, analytical standard', 'BENZONITRILE, 2-CHLORO-3-METHYL-4-((7R,7AS)-TETRAHYDRO-7-HYDROXY-1,3-DIOXO-1H-PYRROLO(1,2-C)IMIDAZOL-2(3H)-YL)-', 'BMS 564929;BMS564929', 'BMS-564929', 'BMS-564929', '627530-84-1']	305.056719	0.93187	negative	mcebio	pluskal_mce_1D2_C3_id
WEHOIIGXTMKVRG-UHFFFAOYSA-N	WEHOIIGXTMKVRG	COc1cc(OC)c(-c2c[nH]c3nccc(-c4cscc4)c23)cc1	COc1cc(OC)c(-c2c[nH]c3nccc(-c4cscc4)c23)cc1	1613710-01-2	['1613710-01-2', 'ARN-3236', '3-(2,4-dimethoxyphenyl)-4-(thiophen-3-yl)-1H-pyrrolo[2,3-b]pyridine', 'CHEMBL4539742', '3-(2,4-Dimethoxyphenyl)-4-(3-thienyl)-1H-pyrrolo[2,3-b]pyridine', '3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine', 'GTPL9581', 'SCHEMBL15799679', 'C19H16N2O2S', 'ARN 3236', 'EX-A1673', 'ARN-3236?', 'BDBM50601534', 'MFCD31813721', 's8543', 'ZB1529', 'AKOS037648929', 'example 86 [WO2014093383]', 'AC-35529', 'BS-16047', 'HY-120856', 'CS-0079380', 'D70072', 'A929819', '1613710-01-2', 'ARN-3236', '1613710-01-2']	336.093249	2.8623200000000013	positive	mcebio	pluskal_mce_1D2_C3_id
CUQCMXFWIMOWRP-UHFFFAOYSA-N	CUQCMXFWIMOWRP	NC(N)=NC(N)=Nc1ccccc1	NC(N)=NC(N)=Nc1ccccc1	phenylbiguanide	"['phenylbiguanide', '1-Phenylbiguanide', '102-02-3', 'Phenyl biguanide', 'Phenyldiguanide', 'phenyl diguanide', ""N-Phenyl-N'-guanylguanidine"", 'Phenylguanide', 'N-phenylimidodicarbonimidic diamide', 'Imidodicarbonimidic diamide, N-phenyl-', '1-(diaminomethylidene)-2-phenylguanidine', 'N-phenylbiguanide', 'BIGUANIDE, 1-PHENYL-', 'MFCD00179077', 'W8PKA3T2I3', 'CHEMBL13791', 'CHEBI:75377', '1-carbamimidamido-N-phenylmethanimidamide', 'Biguanide, phenyl-', 'N-Phenyl-imidocarbonimidic diamide', 'EINECS 202-998-5', 'UNII-W8PKA3T2I3', 'SR-01000075565', 'P 1426', ""N'-phenylbiguanide"", 'N-Phenyliminodicarbonimidic Diamide', 'Spectrum_000472', 'Spectrum_001460', 'Tocris-0969', 'Lopac-P-120', 'Spectrum2_001190', 'Spectrum3_001604', 'Spectrum4_000058', 'Spectrum4_000320', 'Spectrum5_001179', '1-Phenylbiguanide, 98%', 'Biomol-NT_000139', 'NCIOpen2_007801', 'NCIOpen2_008753', 'Lopac0_000987', 'BSPBio_003207', 'KBioGR_000555', 'KBioGR_000940', 'KBioGR_002359', 'KBioSS_000952', 'KBioSS_001940', 'KBioSS_002362', 'MLS002153449', 'DivK1c_000282', 'DivK1c_000749', 'PHENYL BIGUANIDE [MI]', 'SCHEMBL467623', 'SPBio_001239', 'BPBio1_000156', 'GTPL2284', 'SCHEMBL13919685', 'SCHEMBL19038542', 'BCBcMAP01_000062', 'HMS500O04', 'KBio1_000282', 'KBio1_000749', 'KBio2_000952', 'KBio2_001940', 'KBio2_002359', 'KBio2_003520', 'KBio2_004508', 'KBio2_004927', 'KBio2_006088', 'KBio2_007076', 'KBio2_007495', 'KBio3_002427', 'KBio3_002838', 'DTXSID90144508', 'cMAP_000031', 'CUQCMXFWIMOWRP-UHFFFAOYSA-N', 'NINDS_000282', 'NINDS_000749', 'HMS3043D24', 'HMS3263E15', '1-carbamimidoyl-3-phenyl-guanidine', 'Tox21_500987', 'BDBM50053596', 'AKOS002225097', 'AKOS021982884', ""N-diaminomethylene-N''-phenylguanidine"", 'CCG-205067', 'LP00987', 'SDCCGSBI-0050960.P004', 'IDI1_000282', 'IDI1_000749', 'SMP1_000237', 'NCGC00015783-01', 'NCGC00015783-02', 'NCGC00015783-03', 'NCGC00015783-04', 'NCGC00015783-05', 'NCGC00015783-06', 'NCGC00015783-08', 'NCGC00015783-10', 'NCGC00024909-01', 'NCGC00024909-02', 'NCGC00024909-03', 'NCGC00024909-04', 'NCGC00261672-01', 'AS-63602', 'Br J Pharmacol 90: 229 (1987)', 'SMR000434198', 'SY053837', 'HY-101331', 'CS-0021169', 'EU-0100987', 'FT-0631545', 'NS00023100', 'P-120', 'P1002', 'S2578', 'EN300-304862', 'T71531', 'AB00052412-10', 'J-000539', 'SR-01000075565-1', 'BRD-K31491153-003-02-6', 'BRD-K31491153-003-04-2', 'Q25100298', '1-(Diaminomethylidene)-2-phenyl-guanidine hydrochloride', 'Phenylbiguanide (N-Phenylbiguanide; PBG; 1-Phenylbiguanide)', '1-{[{[AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]AMINO}BENZENE', 'STK110224', 'N-Phenylbiguanide; PBG; 1-Phenylbiguanide', 'phenylbiguanide', 'Phenylbiguanide', '102-02-3']"	177.101445	-0.4744099999999991	positive	mcebio	pluskal_mce_1D2_C3_id
CNTMOLDWXSVYKD-PSRNMDMQSA-N	CNTMOLDWXSVYKD	CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	Taltobulin	['Taltobulin', '228266-40-8', 'HTI-286', 'HTI 286', 'SPA 110', 'CHEMBL182319', 'J6D6912BXS', '(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid', 'SPA-110', '(S,E)-2,5-dimethyl-4-((S)-N,3,3-trimethyl-2-((S)-3-methyl-2-(methylamino)-3-phenylbutanamido)butanamido)hex-2-enoic acid', 'UNII-J6D6912BXS', 'HTI-286;SPA-110', '(4S)-4-(((2S)-3,3-Dimethyl-2-(((2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl)amino)butanoyl)methylamino)-2,5-dimethylhex-2-enoic acid', '(4S)-4-[[(2S)-3,3-Dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]methylamino]-2,5-dimethylhex-2-enoic acid', 'PHENYLHEMIASTERLIN', 'TALTOBULIN [INN]', 'Taltobulin (USAN/INN)', 'Taltobulin [USAN:INN]', 'TALTOBULIN [USAN]', 'SCHEMBL57122', 'SCHEMBL4378011', 'DTXSID2041040', 'CNTMOLDWXSVYKD-PSRNMDMQSA-N', 'BDBM50150589', 'CS-3299', 'NCGC00386600-02', 'HY-15584', 'MS-28787', 'D06001', 'E98768', 'A911116', 'Q27281267', '(E)-(S)-4-{[(S)-3,3-Dimethyl-2-((S)-3-methyl-2-methylamino-3-phenyl-butyrylamino)-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid', '(S)-2,5-dimethyl-4-((S)-N,3,3-trimethyl-2-((S)-3-methyl-2-(methylamino)-3-phenylbutanamido)butanamido)hex-2-enoic acid', '(S,E)-4-(((S)-3,3-dimethyl-1-((S)-3-methyl-2-(methylamino)-3-phenylbutanamido)-1-oxobutan-2-yl)(methyl)amino)-2,5-dimethylhex-2-enoic acid', '4-{[3,3-Dimethyl-2-(3-methyl-2-methylamino-3-phenyl-butyrylamino)-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid', 'L-Valinamide, N,beta,beta-trimethyl-L-phenylalanine-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl)-N,3-dimethyl-', 'L-Valinamide, N,beta,beta-trimethyl-L-phenylalanyl-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl)-N,3-dimethyl-', 'L-VALINAMIDE,N,.BETA.,.BETA.-TRIMETHYL-L-PHENYLALANINE-N-((1S,2E)-3-CARBOXY-1-(1-METHYLETHYL)-2-BUTENYL)-N,3-DIMETHYL', 'N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide', 'N,beta,beta-trimethyl-L-phenylalanyl-N1-[(1S,2E)-3-carboxy-1-isopropylbut-2-enyl]-N1,3-dimethyl-L-valinamide', 'HTI-286;SPA-110;HTI286;SPA110;HTI 286;SPA 110', 'HTI-286; SPA-110', 'Taltobulin', 'Taltobulin', '228266-40-8']	473.325357	3.542290000000003	both	mcebio	pluskal_mce_1D2_C3_id
YYDUWLSETXNJJT-MTJSOVHGSA-N	YYDUWLSETXNJJT	Cc1c(Nc2cc3c(cc2)C(=Cc2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1	Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1	GNF-5837	"['GNF-5837', '1033769-28-6', 'GNF 5837', 'GNF5837', '(Z)-1-(3-((3-((1H-pyrrol-2-yl)methylene)-2-oxoindolin-6-yl)amino)-4-methylphenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea', 'CHEMBL2037226', '1-(3-((3-((1H-Pyrrol-2-yl)methylene)-2-oxoindolin-6-yl)amino)-4-methylphenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea', '1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea', 'YYDUWLSETXNJJT-MTJSOVHGSA-N', ""N-[3-[[2,3-Dihydro-2-oxo-3-(1H-pyrrol-2-ylmethylene)-1H-indol-6-yl]amino]-4-methylphenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea"", 'GTPL8071', 'SCHEMBL3610213', 'EX-A271', 'HMS3886B17', '3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methyl-3-{[(3Z)-2-oxo-3-[(1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-6-yl]amino}phenyl)urea', 'BDBM50384727', 'MFCD24386809', 's7519', 'AKOS024458224', 'CCG-269941', 'CS-1728', 'NCGC00346936-09', 'AC-32993', 'AS-16319', 'HY-13491', ""N-[3-[[2,3-Dihydro-2-oxo-3-(1H-pyrrol-2-ylmethylene)-1H-indol-6-yl]amino]-4-methylphenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]-urea"", 'A896483', 'J-690012', 'Q27077827', '1-(3-(3-((1H-pyrrol-2-yl)methylene)-2-oxoindolin-6-ylamino)-4-methylphenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea', ""N-[3-[[2,3-Dihydro-2-oxo-3-(1H-pyrrol-2-ylmethylene)-1H-indol-6-yl]amino]-4-methylphenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]-urea;GNF-5837"", 'J3.640.384E', 'A13730', 'GNF-5837', 'GNF-5837', '1033769-28-6']"	535.163138	5.239430000000002	both	mcebio	pluskal_mce_1D2_C3_id
UVSWWUWQVAQPJR-UHFFFAOYSA-N	UVSWWUWQVAQPJR	COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1	COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1	Cutamesine	"['Cutamesine', '165377-43-5', 'SA4503', 'Cutamesine [INN]', 'SA-4503', '1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine', '1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine', 'CHEMBL408867', '9J7A4144BX', 'SA4503;AGY 94806', '[11C]SA4503', 'CUTAMESINE HYDROCHLORIDE', 'CHEMBL1822240', 'UNII-9J7A4144BX', 'AGY 94806', '1-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-4-(3-PHENYLPROPYL)PIPERAZINE', 'CUTAMESINE [WHO-DD]', 'SCHEMBL968642', 'DTXSID50167935', 'UVSWWUWQVAQPJR-UHFFFAOYSA-N', 'GLXC-26152', 'BCP32724', 'BDBM50338990', 'Piperazine, 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)-', 'AKOS030526637', 'CS-3289', 'DB06618', 'SB16845', 'NCGC00263126-01', 'NCGC00263126-04', 'AC-35557', 'BS-16118', 'HY-14813', 'SA4503, >=98% (HPLC)', 'C73195', ""N-phenylpropyl-N''''-3,4-dimethoxyphenethyl piperazine"", 'SA4503; SA 4503; SA-4503; AGY94806; AGY-94806; AGY 94806', 'DB-097492', '1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl) piperazine', '165377-44-6', 'Cutamesine dihydrochloride', '1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine dihydrochloride', 'SA4503 dihydrochloride', 'SA 4503 dihydrochloride', 'SA-4503 dihydrochloride', 'SA 4503', 'SA4503 (dihydrochloride)', 'B66RO93FXQ', 'SA4503 2HCl', '1-(3,4-Dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine 2HCl', '1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride', '1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine Dihydrochloride', 'SA4503 (dihydrochloride); AGY94806 dihydrochloride', 'SA 4503 (dihydrochloride)', 'C23H34Cl2N2O2', 'Cutamesine.HCl', 'UNII-B66RO93FXQ', 'AGY94806 dihydrochloride', 'SA-4503.HCl', 'SCHEMBL1299046', 'CHEMBL3216524', 'DTXSID60433294', 'BCP19110', 'EX-A1190', 'MFCD00939308', 'AKOS016004527', 'CS-3288', 'AC-33190', 'AS-43058', 'HY-13510', 'DB-018483', 'FT-0764399', 'A12984', 'AGY94806 dihydrochloride;Cutamesine dihydrochloride', 'Q6589967', '1-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-4-(3-PHENYLPROPYL)PIPERAZINE HYDROCHLORIDE (1:2)', '1-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)-piperazine dihydrochloride', '1-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine--hydrogen chloride (1/2)', 'Cutamesine', 'Cutamesine dihydrochloride', '165377-44-6']"	368.246378	2.46246	positive	mcebio	pluskal_mce_1D2_C3_id
VQGBOYBIENNKMI-LJAQVGFWSA-N	VQGBOYBIENNKMI	O=C(O)c1c(C(=O)O)cc(C(=O)N(Cc2cc(Oc3ccccc3)ccc2)C2CCCc3ccccc32)c(C(=O)O)c1	O=C(O)c1c(C(=O)O)cc(C(=O)N(Cc2cc(Oc3ccccc3)ccc2)[C@H]2CCCc3ccccc32)c(C(=O)O)c1	A-317491	['A-317491', '475205-49-3', '475205-49-3 (free acid)', '1,2,4-Benzenetricarboxylic acid, 5-((((3-phenoxyphenyl)methyl)((1S)-1,2,3,4-tetrahydro-1-naphthalenyl)amino)carbonyl)-', 'H327N08IPV', '5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid', 'A 317491', '(S)-5-((3-phenoxybenzyl)(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)benzene-1,2,4-tricarboxylic acid', '5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid', 'S)-5-(((3-phenoxybenzyl)(1,2,3,4-tetrahydro-1-naphthalenyl)amino)carbonyl)-1,2,4-benzenetricarboxylic acid 5-(((3-phenoxybenzyl)((1S)-1,2,3,4-tetrahydro-1-naphthalenyl)amino)carbonyl)-1,2,4-benzenetricarboxylic acid', 'A317491', 'UNII-H327N08IPV', 'VQGBOYBIENNKMI-LJAQVGFWSA-N', 'A-317491 DISODIUM SALT', 'CS-1250', 'antagonist A-317491', '[3H]A317491', '[3H]A 317491', '[3H]A-317491', 'CHEMBL596234', 'GTPL4115', 'GTPL5407', 'SCHEMBL1160095', 'BDBM86478', 'ABT 202ABT 202', 'DTXSID40197185', 'HMS3886B12', 's8519', 'AKOS030526820', 'CCG-270075', 'NCGC00165956-01', 'AC-33618', 'AS-57693', 'HY-15568', 'C75266', 'A917529', 'Q27074063', '5-[(3-phenoxyphenyl)methyl-[(1S)-tetralin-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid', '5-((3-phenoxybenzyl)[(1s)-1,2,3,4-tetrahydro-1-naphthalenyl]amino carbonyl)-1,2,4-benzenetricarboxylic acid', '5-({(3-phenoxybenzyl)[(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]amino}carbonyl)-1,2,4-benzenetricarboxylic acid', '5-[[[(3-Phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]carbonyl]-1,2,4-benzenetricarboxylic acid', 'A-380', '5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.', 'A-317491', 'A-317491', '475205-49-3']	565.173667	4.9857100000000045	both	mcebio	pluskal_mce_1D2_C3_id
SAKOXVNKDMWWLF-UHFFFAOYSA-N	SAKOXVNKDMWWLF	Nc1c(N=Cc2ccccc2)c(=O)[nH]c(=S)[nH]1	Nc1c(N=Cc2ccccc2)c(=O)[nH]c(=S)[nH]1	L189	['L189', '64232-83-3', '6-amino-5-(benzylideneamino)-2-sulfanyl-4-pyrimidinol', '(E)-6-amino-5-(benzylideneamino)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one', 'CHEMBL4458668', 'L-189', '6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one', 'L 189', '6-Amino-5-(benzylideneamino)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one', 'AC-907/34129012', 'SCHEMBL13401703', 'DTXSID40356477', 'BCP15116', 'BDBM50509110', 'AKOS005266438', 'AKOS023093177', 'AKOS030240133', 'CS-5120', '1533426-91-3', 'AS-72361', 'HY-15588', 'F85300', 'L-189?', 'A867924', '6-Amino-2,3-dihydro-5-[(phenylmethy lene)amino]-2-4(1H)-pyrimidineone', '4(1H)-Pyrimidinone,6-amino-2,3-dihydro-5-[(phenylmethylene)amino]-2-thioxo-', '6-amino-5-[(phenylmethylidene)amino]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one', 'L189', 'L189', '64232-83-3']	246.057532	1.84925	missing	mcebio	pluskal_mce_1D2_C3_id
SYYBDNPGDKKJDU-ZDUSSCGKSA-N	SYYBDNPGDKKJDU	Cc1cnc(NC(=O)Nc2c(OCC3CNCCO3)cc(C)c(Br)c2)cn1	Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1	Rabusertib	"['Rabusertib', '911222-45-2', 'LY2603618', 'LY 2603618', 'LY-2603618', 'IC-83', 'Rabusertib (LY2603618)', '(S)-1-(5-bromo-4-methyl-2-(morpholin-2-ylmethoxy)phenyl)-3-(5-methylpyrazin-2-yl)urea', 'LY2603618(IC-83)', '3S9L1NU6U7', ""Urea, N-(5-bromo-4-methyl-2-((2S)-2-morpholinylmethoxy)phenyl)-N'-(5-methyl-2- pyrazinyl)-"", '(S)-1-(5-bromo-4-methyl-2-(morpholin-2-ylmethoxy)phenyl)-3-(5-methylpyrazin-2-yl)urea.', ""n-(5-bromo-4-methyl-2-((2s)-2-morpholinylmethoxy)phenyl)-n'-(5-methyl-2-pyrazinyl)urea"", 'Rabusertib [USAN]', 'Rabusertib [USAN:INN]', 'ly2603618  IC-83', 'UNII-3S9L1NU6U7', ""N-[5-Bromo-4-methyl-2-[(2S)-2-morpholinylmethoxy)phenyl]-N'-(5-methyl-2-pyrazinyl)urea"", 'LY2603618;IC-83', 'RABUSERTIB [INN]', 'LY2603618 (IC-83)', 'Rabusertib (USAN/INN)', '1-[5-bromo-4-methyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea', 'RABUSERTIB [WHO-DD]', 'MLS006011026', 'SCHEMBL304747', 'GTPL7960', 'CHEMBL3039517', 'DTXSID50238417', 'EX-A426', 'CHEBI:124917', 'BCPP000178', 'BDBM50524309', 'NSC761188', 'NSC800860', 's2626', 'AKOS027422721', 'BCP9000873', 'CCG-264970', 'CS-0472', 'DB11662', 'NSC-761188', 'NSC-800860', 'NCGC00343768-01', 'AC-32839', 'AS-56111', 'BL166662', 'HY-14720', 'SMR004702821', 'NS00072935', 'SW219621-1', 'C77108', 'D10397', 'J-523102', 'Q27088510', '1-(5-BROMO-4-METHYL-2-((2S)-MORPHOLIN-2-YLMETHOXY)PHENYL)-3-(5-METHYLPYRAZIN-2-YL)UREA', ""N-(5-bromo-4-methyl-2-{[(2S)-morpholin-2-yl]methoxy}phenyl)-N'-(5-methylpyrazin-2-yl)urea"", 'LY2603618 - IC-83', 'IC-83;LY 2603618;LY-2603618', 'LY2603618; IC-83', 'Rabusertib', 'Rabusertib', '911222-45-2']"	435.090602	1.5340899999999993	both	mcebio	pluskal_mce_1D2_C3_id
TZKBVRDEOITLRB-UHFFFAOYSA-N	TZKBVRDEOITLRB	Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	1257628-77-5	['1257628-77-5', 'GZD824', 'olverembatinib', 'GZD-824', '3-((1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'HQP1351', '4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', 'GZD 824', 'Olverembatinib [USAN]', 'HQP-1351', 'KV1M7Q3CBP', 'CHEMBL2316582', 'D-824', 'Benzamide, 4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-', 'Olverembatinib dimesylate', 'HQP1351 DIMESYLATE', 'HQP-1351 DIMESYLATE', '4-Methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)benzamide', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', 'Benzamide, 4-methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-', '4-Methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide', 'T3X', 'HQP1351 free base', 'HQP-1351 free base', 'UNII-KV1M7Q3CBP', 'OLVEREMBATINIB [INN]', 'SCHEMBL3424528', 'OLVEREMBATINIB [WHO-DD]', 'GTPL10630', 'EX-A829', 'TZKBVRDEOITLRB-UHFFFAOYSA-N', 'BCP07502', 'BDBM50425780', 'MFCD26142930', 'WHO 11221', 'AKOS026750647', 'CS-1444', 'SB16617', 'compound 10a [PMID: 23301703]', 'NCGC00351607-06', 'AC-35436', 'AS-75170', 'HY-15666', 'SY311902', 'FT-0700150', 'C72036', 'A899056', 'J-690110', '3-[(1H-Pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide', 'A16264', '1257628-77-5', 'GZD824', '1257628-77-5']	532.219844	3.5473300000000023	both	mcebio	pluskal_mce_1D2_C3_id
DPJNKUOXBZSZAI-UHFFFAOYSA-N	DPJNKUOXBZSZAI	CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3cc(-c3cnc(N4CCN(C(C)C)CC4)cc3)c2)c(=O)[nH]c(C)c1	CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3cc(-c3cnc(N4CCN(C(C)C)CC4)cc3)c2)c(=O)[nH]c(C)c1	UNC1999	['UNC1999', '1431612-23-5', 'UNC-1999', 'UNC 1999', 'N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)pyridin-3-yl]indazole-4-carboxamide', 'N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-[4-(1-methylethyl)-1-piperazinyl]-3-pyridinyl]-1H-indazole-4-carboxamide', '1-Isopropyl-6-(6-(4-isopropylpiperazin-1-yl)pyridin-3-yl)-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-1H-indazole-4-carboxamide', 'N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-1-(propan-2-yl)-6-{6-[4-(propan-2-yl)piperazin-1-yl]pyridin-3-yl}-1H-indazole-4-carboxamide', 'YSZC348', 'GTPL8237', 'SCHEMBL16767552', 'EX-A252', 'DTXSID001099939', 'HMS3653O13', 'BCP08257', 'MFCD26960958', 'AKOS025142028', 'CCG-270094', 'CS-1658', 'SB19347', 'NCGC00351477-01', 'NCGC00351477-09', 'AC-31433', 'AS-55989', 'HY-15646', 'UNC1999, >=98% (HPLC)', 'FT-0768962', 'S7165', 'SW219705-1', 'Q27089090', 'DA-44779', 'A13166', 'UNC1999', 'UNC1999', '1431612-23-5']	569.347824	4.580820000000004	both	mcebio	pluskal_mce_1D2_C4_id
HGXSLPIXNPASGZ-UHFFFAOYSA-N	HGXSLPIXNPASGZ	Nc1nonc1C(=Nc1cc(Cl)c(F)cc1)NO	Nc1nonc1C(=Nc1cc(Cl)c(F)cc1)NO	914471-09-3	"['914471-09-3', 'INCB024360', 'IDO5L', ""4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", 'INCB14943', ""4-Amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", 'CHEMBL584991', ""4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine"", ""1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-"", '2HR315841W', ""1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-"", 'indoleamine-2,3-dioxygenase inhibitor INCB024360', '914471-09-3 (INCB14943)', '(4E)-4-[(3-chloro-4-fluoroanilino)-nitrosomethylidene]-1,2,5-oxadiazol-3-amine', ""(E)-4-Amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", 'UNII-2HR315841W', 'IDO inhibitor 5l', ""4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3 -carboximidamide"", 'SCHEMBL149779', 'SCHEMBL16933189', 'SCHEMBL17679343', 'SCHEMBL19654569', 'SCHEMBL19808082', 'HGXSLPIXNPASGZ-UHFFFAOYSA-N', 'BDBM347045', 'HMS3653H15', 'BCP08453', 'EX-A2076', 'BDBM50235921', 'BDBM50300305', 'NSC785571', 's7587', 'US10202388, Ref. B', 'AKOS005266714', 'AKOS026750581', 'AKOS027470329', 'AKOS030228677', 'AKOS032947263', 'AKOS037515499', 'CCG-267172', 'CS-1495', 'NSC-785571', 'SB18974', 'NCGC00386366-01', 'AC-33015', 'AS-35126', 'AS-35229', 'HY-15683', 'FT-0700504', 'SW219363-1', 'EN300-747103', 'Q27254756', 'Z2081949304', ""4-Amino-N-(3-chloro-4-fluorophenyl)-N''-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", 'IUU', 'DA-33529', 'J3.435.401D', 'A13004', '4-Amino-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3 -carboximidamide', '914471-09-3', 'IDO5L', '914471-09-3']"	271.02723	0.6854700000000001	negative	mcebio	pluskal_mce_1D2_C4_id
RYSMHWILUNYBFW-GRIPGOBMSA-N	RYSMHWILUNYBFW	CN(C)c1c2ncn(C3OC(CO)C(N)C3O)c2ncn1	CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](N)[C@H]3O)c2ncn1	Puromycin aminonucleoside	"['Puromycin aminonucleoside', '58-60-6', 'Stylomycin aminonucleoside', ""3'-amino-3'-deoxy-n6,n6-dimethyladenosine"", 'Aminonucleoside', ""3'-Amino-3'-deoxy-N,N-dimethyladenosine"", ""6-Dimethylamino-9-(3'-ribosylamine)purine"", ""ADENOSINE, 3'-AMINO-3'-DEOXY-N,N-DIMETHYL-"", 'PANS', 'CHEBI:42839', 'NSC 3056', ""3'-amino-3'-deoxy-n(6),n(6)-dimethyladenosine"", 'MFCD00063462', '0Q580U88V8', '(2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL', '(2R,3R,4S,5S)-4-amino-2-(6-(dimethylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol', 'GMC', 'Puromycin, aminonucleoside', 'EINECS 200-388-3', 'BRN 0093902', 'NSC-3056', 'UNII-0Q580U88V8', ""6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE"", 'Epitope ID:140946', '4-26-00-03697 (Beilstein Handbook Reference)', 'SCHEMBL346679', 'CHEMBL1233071', 'DTXSID7037264', 'GLXC-25758', 'EX-A4156', 'NSC 3056NSC 3056', 's9631', 'AKOS030526166', 'AT25062', 'CS-1551', 'HY-15695', 'Q27120494', '6-DIMETHYLAMINO-9-(3-AMINO-3-DEOXYRIBOSYL)PURINE', '6-(DIMETHYLAMINO)-9-(3-AMINO-3-DEOXY-.BETA.-D-RIBOFURANOSYL)PURINE', '9-(3-Amino-3-deoxy-.beta.-D-ribofuranosyl)-N,N-dimethyl-9H-purin-6-amine', '9-(3-AMINO-3-DEOXY-.BETA.-D-RIBOFURANOSYL)-6-(DIMETHYLAMINO)-9H-PURINE', ""Puromycin Aminonucleoside, 6-Dimethylamin-9-[3'-amino-3'deoxyribosyl]-purine"", '(2R,3R,4S,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3-ol', '3-Amino-3-deoxy-N6,N6-dimethyladenosine', 'Puromycin aminonucleoside', 'Puromycin aminonucleoside', '58-60-6']"	294.144038	-2.338829999999998	positive	mcebio	pluskal_mce_1D2_C4_id
JWIXXNLOKOAAQT-UHFFFAOYSA-N	JWIXXNLOKOAAQT	CN1CCCC(=C(c2cccs2)c2cccs2)C1	CN1CCCC(=C(c2cccs2)c2cccs2)C1	Tipepidine	['Tipepidine', '5169-78-8', 'Asverin', 'AT 327', '3-(Di-2-thienylmethylene)-1-methylpiperidine', 'CR/662', '3-(dithiophen-2-ylmethylidene)-1-methylpiperidine', 'CRJ662', 'Bitiodin', 'DTXSID2022626', 'Tipedine', '2260ZP67IT', 'Tipepidine (INN)', 'AT-327', 'CR-662', 'NCGC00167424-01', 'TIPEPIDINE [INN]', 'Tipepidina', 'Tipepidinum', 'Tipepidine [INN:DCF]', 'Tipepidinum [INN-Latin]', 'Tipepidina [INN-Spanish]', 'BRN 0212554', 'Tipepidin', 'UNII-2260ZP67IT', '1-Methyl-3-piperidylidenedi(2-thienyl)methane', '3-(Di-2-thienylmethylene)-1-methyl-piperidine', 'Piperidine, 3-(di-2-thienylmethylene)-1-methyl-', 'TIPEPIDINE [MI]', 'Piperidine, 3-(di-2-thienylmethyle)-1-methyl-', 'TIPEPIDINE [WHO-DD]', 'Oprea1_194078', 'Oprea1_494302', 'CBDivE_006087', '4-27-00-06328 (Beilstein Handbook Reference)', 'SCHEMBL410090', 'DTXCID402626', 'CHEMBL1899506', 'CHEBI:135141', 'JWIXXNLOKOAAQT-UHFFFAOYSA-N', 'Tox21_112428', 'AKOS000560001', 'DB13474', 'CAS-5169-78-8', 'HY-121685', 'CS-0083052', 'NS00122702', '3-(di-2-thienylmethylidene)-1-methylpiperidine', 'D08604', '3-(dithiophen-2-ylmethylene)-1-methylpiperidine', 'EN300-6759842', 'A852039', 'Q7808816', '3-[bis(thiophen-2-yl)methylidene]-1-methylpiperidine', '1449686-84-3', 'Tipepidine (hydrochloride)', 'Tipepidine hydrochloride', '3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;hydrochloride', 'HY-121685A', 'MS-24544', 'CS-0102967', 'Z3491166777', '3-(Di(thiophen-2-yl)methylene)-1-methylpiperidinehydrochloride', '3-(Di(thiophen-2-yl)methylene)-1-methylpiperidine hydrochloride', 'Tipepidine', 'Tipepidine (hydrochloride)', '1449686-84-3']	275.080242	4.227680000000004	positive	mcebio	pluskal_mce_1D2_C4_id
RHFIAUKMKYHHFA-UHFFFAOYSA-N	RHFIAUKMKYHHFA	N#Cc1cc(Nc2nc(N3CCC(F)(F)C3)cc(C3CCN(C4COC4)CC3)c2)ncc1	N#Cc1cc(Nc2nc(N3CCC(F)(F)C3)cc(C3CCN(C4COC4)CC3)c2)ncc1	GNE-3511	['GNE-3511', '1496581-76-0', 'GNE 3511', '2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile', '2-[[6-[3,3-Bis(Fluoranyl)pyrrolidin-1-Yl]-4-[1-(Oxetan-3-Yl)piperidin-4-Yl]pyridin-2-Yl]amino]pyridine-4-Carbonitrile', 'CHEMBL3393333', 'GNE3511', '162112-43-8', '2-[[6-(3,3-Difluoro-1-pyrrolidinyl)-4-[1-(3-oxetanyl)-4-piperidinyl]-2-pyridinyl]amino]-4-pyridinecarbonitrile', '2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile', '2-{[6-(3,3-DIFLUOROPYRROLIDIN-1-YL)-4-[1-(OXETAN-3-YL)PIPERIDIN-4-YL]PYRIDIN-2-YL]AMINO}PYRIDINE-4-CARBONITRILE', 'N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2-methylpropyl)phenyl]sulfonylbenzamide', 'GTPL9355', 'SCHEMBL15602439', 'BCP19925', 'EX-A1294', 'WJC58176', 'GNE3511;GNE 3511', 'BDBM50059190', 'AKOS032945068', 'CS-5852', 'SB17261', 'compound 26 [PMID: 25341110]', 'NCGC00384250-01', 'AC-35547', 'HY-12947', 'MS-27916', 'F78003', 'A905133', 'Q27455365', '2-(6-(3,3-Difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-ylamino)isonicotinonitrile', '50D', 'L-163,101', 'GNE-3511', 'GNE-3511', '1496581-76-0']	440.213616	2.2642299999999995	positive	mcebio	pluskal_mce_1D2_C4_id
WPOXAFXHRJYEIC-UHFFFAOYSA-N	WPOXAFXHRJYEIC	COc1cc(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1	COc1cc(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1	476159-98-5	['476159-98-5', 'AZM475271', 'AZM-475271', 'AZM 475271', 'M-475271', 'N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine', 'C23H27ClN4O3', 'N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine', 'M475271', 'N-(2-Chloro-5-methoxyphenyl)-6-methoxy', '0361Z8214O', '4-Quinazolinamine, N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-((1-methyl-4-piperidinyl)methoxy)-', 'Methoxy Aniline 7', 'UNII-0361Z8214O', 'BDBM6198', 'CHEMBL426161', 'SCHEMBL3195079', 'DTXSID00197222', 'BUA15998', 'AZM 475271 [WHO-DD]', 'AKOS024457900', 'NCGC00370984-01', 'NCGC00370984-02', 'HY-13561', 'MS-27972', 'F85123', 'A914756', 'Q21547118', '476159-98-5', 'AZM475271', '476159-98-5']	442.177168	2.18773	missing	mcebio	pluskal_mce_1D2_C4_id
UXJFDYIHRJGPFS-UHFFFAOYSA-N	UXJFDYIHRJGPFS	CC(NC(=O)c1ccccc1N=Cc1c(O)ccc2ccccc12)c1ccccc1	CC(NC(=O)c1ccccc1N=Cc1c(O)ccc2ccccc12)c1ccccc1	Sirtinol	['Sirtinol', '410536-97-9', 'CHEMBL380797', '2-[(2-Hydroxynaphthalen-1-ylmethylene)amino]-N-(1-phenethyl)benzamide', '2-{[(2-hydroxy-1-naphthyl)methylene]amino}-N-(1-phenylethyl)benzamide', '2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(1-phenylethyl)benzamide', 'Sir Two Inhibitor Naphthol', '(E)-2-((2-hydroxynaphthalen-1-yl)methyleneamino)-N-(1-phenylethyl)benzamide', '2-(((2-Hydroxynaphthalen-1-yl)methylene)amino)-N-(1-phenylethyl)benzamide', '2-((2-hydroxynaphthalen-1-yl)methyleneamino)-N-(1-phenylethyl)benzamide', '2-[[(2-Hydroxy-1-naphthalenyl)methylene]amino]- N -(1-phenylethyl)benzamide', '(E)-2-(((2-HYDROXYNAPHTHALEN-1-YL)METHYLENE)AMINO)-N-(1-PHENYLETHYL)BENZAMIDE', '{2-[(2-Hydroxynaphthalen-1-ylmethylene)amino]}-N-(1-phenethyl)benzamide (Sirtinol', 'Probes1_000047', 'Probes1_000316', 'Probes2_000084', 'Probes2_000518', '2-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]-N-(1-phenylethyl)benzamide', 'Oprea1_639422', 'CBDivE_000728', 'SCHEMBL2543371', 'SCHEMBL8227466', 'Sirtinol, >=95% (NMR)', 'CHEBI:73158', 'CHEBI:125379', 'HMS3413N18', 'HMS3651B13', 'HMS3677N18', 'BCP22454', 'EX-A4220', 'BDBM50156760', 'MFCD00810186', 's2804', 'AKOS000497157', 'AKOS016842267', 'AKOS030627556', 'AB07334', 'CCG-265000', 'CS-5291', 'DS-0089', 'Sirtinol - CAS 410536-97-9', 'SMP2_000018', 'AC-32747', 'HY-13515', 'PD056864', 'PD087722', 'BCP0726000065', 'FT-0644594', 'SW219185-1', 'BRD-A23747351-001-01-9', 'Q27140353', 'Q27215793', '2-[(2-hydroxynaphthalen-1-yl-methylene)amino]-n-(1-phenethyl)benzamide', '2-[(2-oxo-1-naphthalenylidene)methylamino]-N-(1-phenylethyl)benzamide', '2-[(2-hydroxy-naphthalen-1-ylmethylene)-amino]-N-(1-phenyl-ethyl)-benzamide', '2-[[(2-HYDROXY-1-NAPHTHALENYL)METHYLENE]AMINO]-N-(1-PHENYLETHYL)BENZAMIDE', '2-{[(1-(2-hydroxy-naphthalen-1-yl)meth-(E)-ylidene]amino}-N-(1-phenylethyl)-benzamide', '2-{[1-(2-hydroxynaphthalen-1-yl)meth-(E)-ylene]amino}-N-(1-phenylethyl)benzamide', '1427031-54-6', 'STL069068', '2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-N-(1-phenylethyl)benzamide', '2-[(2-Hydroxynaphthalen-1-ylmethylene)amino]-N-(1-phenethyl) benzamide', '2-{[(E)-(2-hydroxynaphthalen-1-yl)methylidene]amino}-N-(1-phenylethyl)benzamide', 'Sirtinol', 'Sirtinol', '410536-97-9']	394.168128	4.351430000000003	missing	mcebio	pluskal_mce_1D2_C4_id
GZSZZUXDAPDPOR-NGIFJXEWSA-N	GZSZZUXDAPDPOR	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)O	159432-28-7	['159432-28-7', 'A-779', 'A 779', '(D-Ala7)-Angiotensin I/II (1-7)', 'CHEMBL4578721', '(2R,5S,8S,11S,14S,17S,20S)-5-((1H-imidazol-4-yl)methyl)-20-amino-8-((S)-sec-butyl)-17-(3-guanidinopropyl)-11-(4-hydroxybenzyl)-14-isopropyl-2-methyl-4,7,10,13,16,19-hexaoxo-3,6,9,12,15,18-hexaazadocosanedioic acid', 'Ang(1-7) D-Ala7', 'A 779 TFA', 'BDBM85554', 'HY-P0216', 'BDBM50514583', 'AKOS027470317', 'H-Asp-Arg-Val-Tyr-Ile-His-D-Ala-OH', 'MS-31620', 'D88558', 'J-009603', '(2R,5S,8S,11S,14S,17S,20S)-5-((1H-imidazol-4-yl)methyl)-20-amino-8-sec-butyl-17-(3-guanidinopropyl)-11-(4-hydroxybenzyl)-14-isopropyl-2-methyl-4,7,10,13,16,19-hexaoxo-3,6,9,12,15,18-hexaazadocosane-1,22-dioic acid', '(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid', '159432-28-7', 'A 779', '159432-28-7']	872.450451	-3.1003300000000147	negative	mcebio	pluskal_mce_1D2_C4_id
AEGSIYIIMVBZQU-CIUDSAMLSA-N	AEGSIYIIMVBZQU	NC(N)=NCCCC(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O	NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O	Arg-Gly-Asp-Cys	['Arg-Gly-Asp-Cys', 'H-Arg-Gly-Asp-Cys-OH', '109292-46-8', 'CHEMBL290071', '(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid', '(6S,12S,15R)-1,6-diamino-12-(carboxymethyl)-1-imino-15-(mercaptomethyl)-7,10,13-trioxo-2,8,11,14-tetraazahexadecan-16-oic acid', 'HY-P0314', 'BDBM50034704', '(S)-3-[2-((S)-2-Amino-5-guanidino-pentanoylamino)-acetylamino]-N-((R)-1-carboxy-2-mercapto-ethyl)-succinamic acid', 'Arg-Gly-Asp-Cys', 'Arg-Gly-Asp-Cys', '109292-46-8']	449.169267	-4.057799999999992	positive	mcebio	pluskal_mce_1D2_C4_id
YOKXDNNIFSAXBY-QAETUUGQSA-N	YOKXDNNIFSAXBY	CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(N)=O	CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(N)=O	283609-79-0	['283609-79-0', 'LSKL, Inhibitor of Thrombospondin (TSP-1)', 'H-Leu-Ser-Lys-Leu-NH2', '(2S)-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide', 'Leu-Ser-Lys-Leu peptide', 'leucyl-seryl-lysyl-leucyl peptide', 'LSKL', 'H-Leu-Ser-Lys-Leu-NH', 'TSP-1 inhibitor peptide LSKL', 'HY-P0299', 'Inhibitor of Thrombospondin  ;TSP-1', 'L-Leucyl-L-seryl-L-lysyl-L-leucinamide', 'AC-31401', 'MS-28396', 'PD078448', 'Leu-Ser-Lys-Leu-NH2, >=95% (HPLC)', 'LSKL, Inhibitor of Thrombospondin (TSP-1) (TFA)', 'HY-P0299A', 'MFCD03093441', 'H-Leu-Ser-Lys-Leu-NH2 Trifluoroacetate', 'MS-30323', 'CS-0114307', '283609-79-0', 'LSKL, Inhibitor of Thrombospondin (TSP-1) (TFA)', None]	458.321668	-1.5330999999999932	both	mcebio	pluskal_mce_1D2_C4_id
ZGSXEXBYLJIOGF-ALFLXDJESA-N	ZGSXEXBYLJIOGF	O=C(Nc1c2ncccc2ccc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1	O=C(Nc1c2ncccc2ccc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1	IWR-1-endo	['IWR-1-endo', '1127442-82-3', 'IWR-1', 'endo-IWR-1', 'CHEBI:62882', 'CHEMBL562310', '4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide', 'rel-4-((3aR,4S,7R,7aS)-1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(quinolin-8-yl)benzamide', 'IWR-1 endo', 'endo-IWR 1;IWR-1-endo', '4tkf', 'C25H19N3O3', '4-((3aR,4S,7R,7aS)-1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(quinolin-8-yl)benzamide', 'IWR1-endo', 'IRW1', 'SCHEMBL15315470', 'EX-A642', 'BCP05700', 'BDBM50007583', 'MFCD18086875', 'NSC756646', 'AKOS027326646', 'CCG-208104', 'NSC-756646', 'IWR-1, >=98% (HPLC)', 'AC-35923', 'HY-12238', 'rel-4-[(3aR,4S,7R,7aS)-1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl]-N-8-quinolinylbenzamide', 'C71420', 'BRD-K61314889-001-01-0', 'Q27132252', '4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide', '4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylbenzamide', 'Benzamide, 4-[(3aR,4S,7R,7aS)-1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl]-N-8-quinolinyl-', 'endo-IWR 1', 'exo-IWR 1', 'endo-IWR 1; IWR-1-endo', 'IWR-1-endo', 'IWR-1', '1127442-82-3']	409.142641	2.554250000000001	positive	mcebio	pluskal_mce_1D2_C5_id
PRAAPINBUWJLGA-UHFFFAOYSA-N	PRAAPINBUWJLGA	O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1	O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1	CB-839	['CB-839', 'Telaglenastat', '1439399-58-2', '2-(pyridin-2-yl)-N-(5-(4-(6-(2-(3-(trifluoromethoxy)phenyl)acetamido)pyridazin-3-yl)butyl)-1,3,4-thiadiazol-2-yl)acetamide', 'Telaglenastat [USAN]', 'CB839', 'CB 839', 'U6CL98GLP4', 'N-[6-(4-{5-[2-(pyridin-2-yl)acetamido]-1,3,4-thiadiazol-2-yl}butyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide', '2-(Pyridin-2-Yl)-N-(5-{4-[6-({[3-(Trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-Yl]butyl}-1,3,4-Thiadiazol-2-Yl)acetamide', '2-(PYRIDIN-2-YL)-N-{5-[4-(6-{2-[3-(TRIFLUOROMETHOXY)PHENYL]ACETAMIDO}PYRIDAZIN-3-YL)BUTYL]-1,3,4-THIADIAZOL-2-YL}ACETAMIDE', '2-Pyridineacetamide, N-(5-(4-(6-((2-(3-(trifluoromethoxy)phenyl)acetyl)amino)-3-pyridazinyl)butyl)-1,3,4-thiadiazol-2-yl)-', '2-Pyridineacetamide, N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridazinyl]butyl]-1,3,4-thiadiazol-2-yl]-', 'N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide', 'PRAAPINBUWJLGA-UHFFFAOYSA-N', '63J', 'CB-839(Telaglenastat)', 'UNII-U6CL98GLP4', 'CB-839(Telaglenastat)?', 'TELAGLENASTAT [INN]', 'Telaglenastat (USAN/INN)', 'TELAGLENASTAT [WHO-DD]', 'GTPL9053', 'C26H24F3N7O3S', 'CB-839 [WHO-DD]', 'CHEMBL3639788', 'SCHEMBL14987180', 'BDBM109086', 'HMS3741E19', 'HMS3873G13', 'AMY16835', 'BCP28287', 'EX-A1310', 'MFCD28167826', 'NSC783415', 'NSC795998', 'NSC798057', 's7655', 'WHO 10815', 'AKOS025396175', 'CCG-270102', 'CS-3393', 'DB15232', 'NSC-783415', 'NSC-795998', 'NSC-798057', 'SB17221', 'NCGC00356145-11', '2-?Pyridineacetamide, N-?[5-?[4-?[6-?[[2-?[3-?(trifluoromethoxy)?phenyl]?acetyl]?amino]?-?3-?pyridaz', 'AC-31603', 'AS-75090', 'CB839; CB 839 pound>>Telaglenastat,', 'HY-12248', 'FT-0767818', 'D11738', 'A857288', 'US8604016, 670', 'Q27075751', 'N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridazinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridineacetamide', 'N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridazinyl]butyl]-1,3,4-thiadiazol-2-yl]-2-pyridineacetamide;CB-839', 'DA-34988', 'A14396', '2-?Pyridineacetamide, N-?[5-?[4-?[6-?[[2-?[3-?(trifluoromethoxy)?phenyl]?acetyl]?amino]?-?3-?pyridazinyl]?butyl]?-?1,?3,?4-?thiadiazol-?2-?yl]?-', 'CB-839', 'Telaglenastat', '1439399-58-2']	571.161343	3.1070300000000017	missing	mcebio	pluskal_mce_1D2_C5_id
JOXIMZWYDAKGHI-UHFFFAOYSA-N	JOXIMZWYDAKGHI	Cc1ccc(S(=O)(=O)O)cc1	Cc1ccc(S(=O)(=O)O)cc1	P-TOLUENESULFONIC ACID	['P-TOLUENESULFONIC ACID', '4-Methylbenzenesulfonic acid', '104-15-4', '4-Toluenesulfonic acid', 'p-Toluenesulphonic acid', 'Toluene-4-sulfonic acid', 'Tosic acid', 'p-Tolylsulfonic acid', 'Tosylic acid', 'Toluenesulfonic acid', 'p-Methylbenzenesulfonic acid', 'Benzenesulfonic acid, 4-methyl-', 'p-Methylphenylsulfonic acid', 'Eltesol', 'p-Toluenesulfonate', 'Methylbenzenesulfonic acid', 'Cyclophil P T S A', 'ar-Toluenesulfonic acid', 'p-Toluolenesulfonic acid', 'PARA-TOLUENE SULFONATE', 'PTSA', 'Toluene sulfonic acid', 'Toluene-4-sulphonic acid', 'P-Toluene Sulfonic acid', 'Cyzac 4040', 'Kyselina p-toluenesulfonova', 'Nacure 1040', 'Manro PTSA 65 E', 'Manro PTSA 65 H', 'TSA-HP', 'TSA-MH', 'Benzenesulfonic acid, methyl-', 'Manro PTSA 65 LS', 'p-Toluene sulfonate', 'Kyselina p-toluensulfonova', 'K-Cure 1040', 'Toluen-4-sulfonsaeure', 'K-Cure 040', 'HSDB 2026', 'Toluene-p-sulfonate', 'NSC 167068', 'p-toluene sulphonic acid', 'para-toluenesulfonic acid', 'Eltesol TSX', 'EINECS 203-180-0', 'UNII-QGV5ZG5741', 'BRN 0472690', 'p-toluensulfonic acid', 'QGV5ZG5741', 'DTXSID0026701', 'CHEBI:27849', 'AI3-26478', 'p-Toluene-sulfonic acid', 'NSC-2167', 'para-toluenesulphonic acid', 'ACTIVATOR-100T3', 'TAYCATOX-300', 'NSC-167068', 'DRYER-900', 'NACURE-1040', '4-Toluene sulfonic acid', 'CHEMBL541253', 'CYZAC-4040', 'DTXCID406701', 'TSA-95', '4-TOLUENE-SULFONIC ACID', 'EC 203-180-0', '4-11-00-00241 (Beilstein Handbook Reference)', 'AD-3302W', 'KC-1040', 'TsOH', 'C-250', 'WLN: WSQR D1', 'p-TSA', 'Toluenesulfonic acid (VAN)', 'TSU', 'LISINOPRIL IMPURITY B (EP IMPURITY)', 'LISINOPRIL IMPURITY B [EP IMPURITY]', '2(Or 4)-toluenesulphonic acid', 'ANASTROZOLE IMPURITY F (EP IMPURITY)', 'ANASTROZOLE IMPURITY F [EP IMPURITY]', 'P-TOLUENESULFONIC ACID (EP IMPURITY)', 'P-TOLUENESULFONIC ACID [EP IMPURITY]', 'SULTAMICILLIN IMPURITY B (EP IMPURITY)', 'SULTAMICILLIN IMPURITY B [EP IMPURITY]', 'toluene-p-sulfonic acid', 'Kyselina p-toluensulfonova [Czech]', 'Kyselina p-toluenesulfonova [Czech]', 'paratoluene sulphonic acid', 'para toluene sulfonic acid', 'TIZANIDINE HYDROCHLORIDE IMPURITY I (EP IMPURITY)', 'TIZANIDINE HYDROCHLORIDE IMPURITY I [EP IMPURITY]', 'TosicAcid', '4-sulphotoluene', 'pTsOH', 'TosOH', 'p-toluenesulfonicacid', 'P-Toluene Sulfonic acid(monohydrate)', 'p-TsOH', 'Tos-OH', 'p-toluenesufonic acid', '4-Toluenesulfonicacid', 'p-toluene sulfonicacid', 'p-toluene-sulfonicacid', 'p-toluensulphonic acid', 'paratoluensulfonic acid', 'Ts-OH', 'p-toluen sulfonic acid', 'p-toluenesuiphonic acid', 'p-toluenylsulfonic acid', 'paratoluenesulfonic acid', '4-toluenesulphonic acid', 'p -toluenesulfonic acid', 'p- toluenesulfonic acid', 'p-tolu-enesulfonic acid', 'p-toluyl sulphonic acid', 'toluene p-sulfonic acid', 'para-toluensulfonic acid', 'rho-toluenesulfonic acid', 'paratoluenesulphonic acid', 'p-toluene-sulphonic acid', 'toluene 4-sulfonic acid', 'toluene p-sulphonic acid', 'toluene-p-sulphonic acid', 'para toluenesulfonic acid', 'paratoluene sulfonic acid', 'paratoluene-sulfonic acid', 'SCHEMBL34', '4-toluene sulphonic acid', '4-toluene-sulphonic acid', 'rho-toluene sulfonic acid', 'para toluenesulphonic acid', 'para-toluene sulfonic acid', 'para-toluene-sulfonic acid', '4methylbenzenesulfonic acid', '4-methylphenylsulfonic acid', 'para toluene sulphonic acid', 'para-toluene sulphonic acid', '4-methylphenylsulphonic acid', 'NCIOpen2_002932', 'NCIOpen2_003096', '4-methylbenzenesulphonic acid', '4-methyl-benzenesulfonic acid', '4-methylbenzene sulfonic acid', '4-methylbenzene-sulfonic acid', '25231-46-3', 'p-toluenesulfonic acid (ptsa)', '4-methyl benzene sulfonic acid', '4-methyl-benzene sulphonic acid', '4-methyl-benzene-sulphonic acid', '4-methylbenzene-1-sulfonic acid', 'NSC2167', 'PTS-100', '4-Toluenesulfinic acid sodium salt', 'P-TOLUENESULFONIC ACID [MI]', 'Tox21_202364', 'AC-794', 'BDBM50294029', 'MFCD00064387', 'NSC167068', 'TOLUENE SULFONIC ACID [INCI]', 'AKOS008966288', 'AM90497', 'AT27303', 'CS-W019626', 'DB03120', 'NCGC00248146-01', 'NCGC00248146-02', 'NCGC00248146-03', 'NCGC00259913-01', 'AS-82150', 'BP-31081', 'CAS-104-15-4', 'SY011236', 'FT-0648905', 'NS00010519', 'T0267', 'C06677', 'A800907', 'AE-848/00887005', 'Q285878', 'SR-01000944854', 'J-001117', 'Q-200514', 'SR-01000944854-1', 'F1908-0079', 'InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10', 'Tosic acid p-TSA', 'PTS ACID', '70788-37-3', 'ar-Toluenesulfonic acid (8CI)', 'MFCD02683442', 'STL199173', 'DB-050363', 'Toluene sulfonic acid (INCI) 4-Toluenesulfonic acid', '61-75-6', 'Bretylium (tosylate)', 'Bretylium tosylate', 'Bretylol', 'Bretylate', 'Bretylium tosilate', 'Ornid', 'Darenthin', 'N-(2-bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate', 'Darentin', 'Bretylan', 'Bretylium p-toluenesulfonate', 'ASL-603', 'Bretylii tosilas', 'Tosilato de bretilio', 'Tosilate de bretylium', '(o-Bromobenzyl)ethyldimethylammonium p-toluenesulfonate', 'NSC-62164', 'Bretylium tosilate [INN]', '2-Bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate', 'Dimethylethyl-o-bromobenzylammonium-p-toluenesulphonate', 'N-Ethyl-N-o-bromobenzyl-N,N-dimethylammonium tosylate', 'Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)', 'MLS000028635', 'CHEBI:3173', 'DTXSID1022685', '78ZP3YR353', 'CAS-61-75-6', 'NCGC00016119-02', 'ASL 603', 'SMR000058647', 'Bretylium tosilate (INN)', 'Bretilio tosilato', '[(2-bromophenyl)methyl](ethyl)dimethylazanium 4-methylbenzene-1-sulfonate', 'Bretilio tosilato [DCIT]', 'NSC 62164', 'Bretylii tosilas [INN-Latin]', 'NSC62164', 'Bretylium Tosylate In Dextrose 5%', 'SR-01000000254', 'Tosilate de bretylium [INN-French]', 'Tosilato de bretilio [INN-Spanish]', 'EINECS 200-516-8', 'Bretylium tosylate (USP)', 'C18H24BrNO3S', 'Bretylium Tosylate In Plastic Container', 'UNII-78ZP3YR353', 'Bretylium tosylate [USAN:USP]', 'bretyliume tosylate', 'Bretylol (TN)', 'BRETYLIUM TOSYLATE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Opera_ID_1513', 'Lopac-B-8406', 'Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-, salt with 4-methylbenzenesulfonic acid', 'SCHEMBL40898', 'DTXCID802685', 'BRETYLIUM TOSYLATE [MI]', 'CHEMBL1095292', 'BRETYLIUM TOSYLATE [USAN]', 'BRETYLIUM TOSYLATE [VANDF]', 'HMS1570N06', 'HMS2097N06', 'HMS2235I21', 'HMS3714N06', 'BRETYLIUM TOSILATE [MART.]', 'AMMONIUM, (o-BROMOBENZYL)ETHYLDIMETHYL-, p-TOLUENESULFONATE', 'BRETYLIUM TOSILATE [WHO-DD]', 'BRETYLIUM TOSYLATE [USP-RS]', 'Tox21_110308', '(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate', 'HY-12961A', 'MFCD00038731', 'AKOS015842525', 'CCG-204319', 'CS-5728', 'BRETYLIUM TOSYLATE [ORANGE BOOK]', 'NCGC00016119-01', 'NCGC00016119-03', 'NCGC00016119-04', 'NCGC00024457-02', 'AS-56957', 'BRETYLIUM TOSYLATE [USP MONOGRAPH]', 'WLN: ER B1K2&1&1 &OSWR D1', 'Bretylium tosylate, >99% (TLC), powder', '(2-bromobenzyl)ethyldimethylammonium tosylate', 'EU-0100224', 'FT-0603258', 'B 8406', 'D00645', 'EN300-399743', 'SR-01000000254-2', 'SR-01000000254-5', 'Q27105972', '(2-bromobenzyl)ethyldimethylammonium toluene-4-sulfonate', '(O-BROMOBENZYL)ETHYLDIMETHYLAMMONIUM P-TOLUENESULPHONATE', 'N-(2-Bromobenzyl)-N,N-dimethylethanaminium4-methylbenzenesulfonate', '2-Bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methyl-benzenesulfontate', 'Bretylium tosylate, United States Pharmacopeia (USP) Reference Standard', 'N-[(2-bromophenyl)methyl]-N,N-dimethylethanaminium 4-methylbenzenesulfonate', 'Benzenemethanaminium,N-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)', 'P-TOLUENESULFONIC ACID', 'Bretylium (tosylate)', '61-75-6']	172.019415	1.0790000000000002	negative	mcebio	pluskal_mce_1D2_C5_id
BVJSXSQRIUSRCO-UHFFFAOYSA-N	BVJSXSQRIUSRCO	CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1	CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1	Tenovin-6	['Tenovin-6', '1011557-82-6', 'Tenovin 6', '4-tert-Butyl-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide', 'CHEMBL595354', 'CHEBI:77729', '4-(tert-butyl)-N-((4-(5-(dimethylamino)pentanamido)phenyl)carbamothioyl)benzamide', 'Benzamide, N-[[[4-[[5-(dimethylamino)-1-oxopentyl]amino]phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)-', '4-tert-butyl-N-(4-(5-(dimethylamino)pentanamido)phenylcarbamothioyl)benzamide', '4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide', '4-tert-butyl-N-[(4-{[5-(dimethylamino)pentanoyl]amino}phenyl)carbamothioyl]benzamide', 'MFCD11976906', 'Tnv 6', 'SCHEMBL907478', 'US8501991, Tenovin 6', 'BDBM99917', 'DTXSID50647242', 'EX-A350', 'BVJSXSQRIUSRCO-UHFFFAOYSA-N', 'HMS3648C14', 'HMS3652F12', 'BCP08547', 'AKOS026750220', 'CCG-208692', 'CS-1976', 'NCGC00263616-04', 'AC-32966', 'AS-16762', 'HY-15510', 'Tenovin6 ;Tenovin 6;Tnv-6; Tnv6;Tnv 6', 'FT-0708864', 'SW220061-1', 'SR-01000946351', 'J-000331', 'SR-01000946351-1', 'Q27147321', 'F1W', 'N-[[[4-[[5-(dimethylamino)-1-oxopentyl]amino]phenyl]amino]thioxomethyl]-4- (1,1-dimethylethyl)-benzamide', 'N-[[[4-[[5-(Dimethylamino)-1-oxopentyl]amino]phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)-benzamide', 'DA-48390', 'Tenovin-6', 'Tenovin-6', '1011557-82-6']	454.240247	3.910660000000002	missing	mcebio	pluskal_mce_1D2_C5_id
FATGTHLOZSXOBC-UHFFFAOYSA-N	FATGTHLOZSXOBC	Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O	Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O	851723-84-7	['851723-84-7', 'OC000459', 'timapiprant', '2-(5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl)acetic acid', 'OC-459', 'OC-000459', 'OC459', 'ODC-9101', 'OC000459(Timapiprant)', '1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)-', '2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetic Acid', '04XB9TB8OL', 'CHEMBL560993', 'CHF-6532', '851723-84-7 (free acid)', '(5-Fluoro-2-methyl-3-quinolin-2-ylmethylindo-1-yl)-acetic acid', '[5-Fluoro-2-methyl-3-(2-quinolinylmethyl)-1H-indol-1-yl]acetic acid', 'UNII-04XB9TB8OL', 'C21H17FN2O2', 'Timapiprant; OC-459', 'TIMAPIPRANT [INN]', 'TIMAPIPRANT [WHO-DD]', 'GTPL9277', 'SCHEMBL1782956', '851723-84-7, 950688-14-9 (sodium salt)', 'DTXSID00234343', 'EX-A090', 'HMS3651F15', 'HMS3748O11', 'BCP04237', '5-fluoro-2-methyl-3-(2-quinolinylmethyl)-1H-Indole-1-acetic acid', 'BDBM50296977', 'MFCD18633254', 's2822', 'AKOS016007630', 'BCP9001018', 'CCG-268010', 'CS-1285', 'DB11900', 'SB16523', 'NCGC00386286-04', 'AC-33103', 'AS-56024', 'HY-15342', 'BCP0726000084', 'AM20120668', 'FT-0729718', 'NS00072499', 'SW219412-1', 'Q27247701', 'DA-18057', '1422181-22-3', '950688-14-9', 'Timapiprant (sodium)', 'Timapiprant sodium', 'Timapiprant sodium (OC000459)', '950688-14-9 (sodium)', 'sodium 2-(5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl)acetate', 'OC000459 sodium', 'BCP31406', 'HY-15342A', 'CS-0028842', 'OC000459 sodium;OC 000459 sodium;OC-000459 sodium', 'sodium;2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate', 'OC000459 (sodium)', '851723-84-7', 'Timapiprant (sodium)', '950688-14-9']	348.127406	3.291450000000001	positive	mcebio	pluskal_mce_1D2_C5_id
NDLNTMNRNCENRZ-UHFFFAOYSA-N	NDLNTMNRNCENRZ	CCCCCCCCCCCCCCCCCCN(CCO)CCO	CCCCCCCCCCCCCCCCCCN(CCO)CCO	Stearyldiethanolamine	"['Stearyldiethanolamine', '10213-78-2', ""2,2'-(Octadecylazanediyl)diethanol"", ""Ethanol, 2,2'-(octadecylimino)bis-"", 'PEG-2 Stearamine', '2-[2-hydroxyethyl(octadecyl)amino]ethanol', ""2,2'-(Octadecylimino)diethanol"", ""2,2'-(Octadecylimino)bisethanol"", 'Ethomeen 18/12', 'N,N-BIS(HYDROXYETHYL)OCTADECYLAMINE', '7J75C7GK1M', 'Ethanol, 2,2-(octadecylimino)bis-', 'C22H47NO2', 'UNII-7J75C7GK1M', ""22'-(Octadecylazanediyl)diethanol"", 'EINECS 233-520-3', 'stearyl diethanolamine', 'Varonic S202', 'Chemeen 18-2', 'Denon 2862', 'HETOXAMINE SAM-2', 'JEETOX HTA-2', 'PROTOX HTA-2', 'ETHOX SAM-2', 'SCHEMBL123832', 'DTXSID3036311', 'octadecylbis(2-hydroxyethyl)amine', 'NDLNTMNRNCENRZ-UHFFFAOYSA-N', ""2,2'-(Octadecylimino)bis[ethanol]"", 'MFCD00059003', 'AKOS016010559', 'N,N-bis(2-hydroxyethyl)octadecylamine', 'n,n-bis(2-hydroxyethyl) octadecylamine', 'N,N-Bis (2-hydroxyethyl) stearyl amine', 'AS-50021', ""2,2'-(octadecylazanediyl)bis(ethan-1-ol)"", 'HY-129197', ""OCTADECYLIMINO)BISETHANOL, 2,2'-("", ""2 pound not2'-(Octadecylazanediyl)diethanol"", ""2,2'-(Octadecylimino)diethanol, AldrichCPR"", 'CS-0104269', 'FT-0750832', 'NS00013945', 'O0017', 'O10549', 'A896891', 'W-110260', 'Q27268393', 'Armostat 1800', 'Stearyldiethanolamine', 'Stearyldiethanolamine', '10213-78-2']"	357.36068	5.534500000000007	positive	mcebio	pluskal_mce_1D2_C5_id
CEIIEALEIHQDBX-UHFFFAOYSA-N	CEIIEALEIHQDBX	COc1c(Cl)cc(NC(=O)Nc2noc(C)c2)c(OC)c1	COc1c(Cl)cc(NC(=O)Nc2noc(C)c2)c(OC)c1	501925-31-1	"['501925-31-1', 'PNU-120596', '1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methylisoxazol-3-yl)urea', 'PNU 120596', 'PNU120596', 'NSC 216666', ""N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-N'-(5-METHYL-3-ISOXAZOLYL)-UREA"", '1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea', '9EZT3PTH2J', 'NSC-216666', 'CHEMBL257591', 'MFCD00095313', ""Urea, N-(5-chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)-"", 'NSC216666', 'PNU-120,596', 'UNII-9EZT3PTH2J', 'MLS006011232', 'GTPL3991', 'SCHEMBL1458637', 'CHEBI:93263', 'DTXSID10964528', 'EX-A428', 'BCPP000102', 'HMS3269K15', 'HMS3413D11', 'HMS3656N05', 'HMS3677D11', 'HMS3750K19', 'HMS3884L12', 'BCP02434', 'BDBM50374402', 's2629', 'AKOS015999696', 'CCG-267595', 'CS-0415', 'SB19525', 'NCGC00167746-01', 'AC-32757', 'AS-71706', 'BP162686', 'HY-12152', 'SMR004702992', 'FT-0644766', 'SW219242-1', 'A25482', 'I10010', 'EN300-6493127', 'PNU-120596, >=98% (HPLC)', 'BRD-K71731651-001-01-9', 'Q14664567', 'PNU-120596 - CAS 501925-31-1', 'Z166728650', ""N-(5-Chloro-2,4-dimethoxphenyl)-N'-(5-methyl-3-isoxazolyl)-urea"", ""N-(5-Chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)urea"", '1-(5-chloro-2,4-dimethoxy-phenyl)-3-(5-methyl-isoxazol-3-yl)-urea', 'N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-N-(5-METHYL-3-ISOXAZOLYL)-UREA', 'I34', 'DB-051736', ""N-(5-Chloro-2,4-dimethoxphenyl)-N'-(5-methyl-3-isoxazolyl)urea"", '1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea.', '501925-31-1', 'PNU-120596', '501925-31-1']"	311.067284	1.55687	missing	mcebio	pluskal_mce_1D2_C5_id
UECKKYNEEBRMIL-UHFFFAOYSA-N	UECKKYNEEBRMIL	Oc1cccc(C(O)CNCc2ccc(-c3ccccc3)cc2)c1	Oc1cccc(C(O)CNCc2ccc(-c3ccccc3)cc2)c1	AC-73	"['AC-73', '775294-71-8', '3-{2-[(Biphenyl-4-ylmethyl)-amino]-1-hydroxy-ethyl}-phenol', 'CHEMBL1616099', '3-(2-[(Biphenyl-4-ylmethyl)-amino]-1-hydroxy-ethyl)-phenol', '3-[1-hydroxy-2-[(4-phenylphenyl)methylamino]ethyl]phenol', '3-{2-[(biphenyl-4-ylmethyl)amino]-1-hydroxyethyl}phenol', 'EX-A8154', 'BDBM50606664', 'AKOS001477362', 'AKOS022095381', 'MS-24720', 'HY-122214', 'CS-0082700', ""3-(2-(([1,1'-Biphenyl]-4-ylmethyl)amino)-1-hydroxyethyl)phenol"", 'STK989244', 'AC-73', 'AC-73', '775294-71-8']"	319.157229	2.930550000000001	missing	mcebio	pluskal_mce_1D2_C5_id
FJXFKDPHPUCTJZ-UHFFFAOYSA-N	FJXFKDPHPUCTJZ	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc5ccccc5cc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc5ccccc5cc2)[nH]4)[nH]3)CC1	23491-55-6	"['23491-55-6', '6-(4-methylpiperazin-1-yl)-2-(2-naphthalen-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole', ""6-(4-Methylpiperazin-1-yl)-2'-(naphthalen-2-yl)-1H,3'H-2,5'-bibenzo[d]imidazole"", 'CS-1316', 'CHEMBL177543', 'DTXSID70438078', 'YAA49155', 'AKOS030526743', 'HY-15628', 'MS-28393', 'PD101459', 'F77829', 'A912879', ""2'-(2-Naphthyl)-5-(4-methylpiperazin-1-yl)-2,6'-bi[1H-benzimidazole]"", 'Hoechst 33258 analog 5', '23491-55-6', 'Hoechst 33258 analog 5', '23491-55-6']"	458.221895	3.252290000000001	missing	mcebio	pluskal_mce_1D2_C5_id
QULDDKSCVCJTPV-UHFFFAOYSA-N	QULDDKSCVCJTPV	COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)ncc1C	COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)ncc1C	BIIB021	['BIIB021', '848695-25-0', '6-chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine', 'BIIB-021', 'BIIB 021', 'CNF2024', 'CNF-2024', 'UNII-851B9FQ7Q0', '851B9FQ7Q0', 'CNF 2024', 'CHEMBL467399', 'CHEBI:90687', '6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine', '(6-Chloro-9-(4-methoxy-3,5-dimethylpyridin-2-ylmethyl)-9h-purin-2-yl)amine', '6-Chloro-9-[(4-Methoxy-3,5-Dimethylpyridin-2-Yl)methyl]-9h-Purin-2-Amine', '848695-25-0 (free base)', '9H-purin-2-amine, 6-chloro-9-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)-', '[6-Chloro-9-(4-methoxy-3,5-dimethylpyridin-2-ylmethyl)-9H-purin-2-yl]amine', '6-chloro-9-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)-9h-purin-2-amine', '6-chloro-9-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethyl)-9H-purin-2-ylamine', '6-Chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9h-purin-2-amine', '94M', '3qdd', 'QULDDKSCVCJTPV-UHFFFAOYSA-N', 'BIIB021, Free Base', 'MLS006011080', 'GTPL9258', 'SCHEMBL1791028', 'BIIB 021 [WHO-DD]', 'BIIB021,CNF2024', 'BDBM20800', 'EX-A681', 'BIIB021(CNF2024)', 'BIIB021; CNF2024', 'BCPP000335', 'DTXSID601025952', 'HMS3654G16', 'BCP02111', 'YIB69525', 'MFCD15528939', 'NSC773265', 's1175', 'AKOS015969048', 'BCP9000411', 'CCG-264848', 'CS-0168', 'DB12359', 'NSC-773265', 'SB16641', 'NCGC00247877-01', 'AC-32860', 'AS-55914', 'HY-10212', 'SMR004702868', 'FT-0696777', 'NS00071234', 'SW220186-1', 'F14744', 'J-518605', 'BRD-K51967704-001-01-0', 'Q27075249', '(6-Chloro-9-(4-methoxy-3,5-dimethylpyridin-2-ylmethyl)-9h-purin-2-yl)amin', 'BIIB021', 'BIIB021', '848695-25-0']	318.099587	0.6950699999999997	missing	mcebio	pluskal_mce_1D2_C5_id
GNHHCBSBCDGWND-KRWDZBQOSA-N	GNHHCBSBCDGWND	COC(=O)C(c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1	COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(cc(OC(C)=O)s2)C1	vicagrel	['vicagrel', '1314081-53-2', '8A63K3TN0U', 'Methyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno(3,2-C)pyridin-5-yl)-2-(2-chlorophenyl)acetate', 'Methyl (S)-2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate', 'methyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate', 'UNII-8A63K3TN0U', 'CHEMBL2042273', 'SCHEMBL12438770', 'GNHHCBSBCDGWND-KRWDZBQOSA-N', 'EX-A7319', 'AKOS040742815', 'MS-26207', 'HY-118284', 'CS-0065604', '(S)-2-(2-ACETOXY-6,7-DIHYDROTHIENO(3,2-C)PYRIDINE-5(4H)-YL)-2-(2-CHLOROPHENYL)ACETIC ACID METHYL ESTER', '(S)-methyl 2-(2-acetoxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)-acetate', 'THIENO(3,2-C)PYRIDINE-5(4H)-ACETIC ACID, 2-(ACETYLOXY)-.ALPHA.-(2-CHLOROPHENYL)-6,7-DIHYDRO-, METHYL ESTER, (.ALPHA.S)-', 'Thieno(3,2-C)pyridine-5(4H)-acetic acid, 2-(acetyloxy)-alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (alphaS)-', 'J3.596.468A', 'vicagrel', 'Vicagrel', '1314081-53-2']	379.064507	2.972660000000001	positive	mcebio	pluskal_mce_1D2_C6_id
IDTDRZPBDLMCLB-HSOQPIRZSA-N	IDTDRZPBDLMCLB	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c12	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12	Quercetagitrin	['Quercetagitrin', 'Quercetagetin-7-O-glucoside', '548-75-4', '4DX1W79Z8Y', '2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'Quercetagetin 7-O-glucoside', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-3,5,6-trihydroxy-', 'Quercetagetin 7-glucoside', 'UNII-4DX1W79Z8Y', 'QUECCETAGITRIN', 'Quercetagetin-7-O glucoside', 'CHEMBL496680', 'SCHEMBL3266733', 'DTXSID30970146', 'CHEBI:191744', 'IDTDRZPBDLMCLB-HSOQPIRZSA-N', 'QUERCETAGETIN 7-D-GLUCOSIDE', 'HY-N4150', 'AKOS040759357', 'QUERCETAGETIN 7-GLUCOSIDE [MI]', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5,6-trihydroxy-', 'AC-34307', 'MS-28929', 'CS-0032240', 'QUERCETAGETIN 7-O-.BETA.-D-GLUCOSIDE', 'F21515', 'Q27259463', '2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-4-oxo-4H-1-benzopyran-7-yl hexopyranoside', '2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', 'Quercetagitrin', 'Quercetagitrin', '548-75-4']	480.090391	-3.5163099999999994	both	mcebio	pluskal_mce_1D2_C6_id
BDSYKGHYMJNPAB-LICBFIPMSA-N	BDSYKGHYMJNPAB	CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	HALOBETASOL PROPIONATE	['HALOBETASOL PROPIONATE', '66852-54-8', 'Ulobetasol propionate', 'Ultravate', 'Miracorten', 'Jemdel', 'BMY-30056', 'Halobetasol (propionate)', 'UNII-91A0K1TY3Z', 'CGP-14458', 'CGP-14,458', 'BRYHALI', '91A0K1TY3Z', 'DTXSID6046636', 'BMY 30056', 'DTXCID4026636', 'Halobetasol propionate [USAN:USP]', '21-Chloro-6alpha,9-difluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate', 'DUOBRII COMPONENT HALOBETASOL PROPIONATE', 'IDP-118 COMPONENT HALOBETASOL PROPIONATE', 'HALOBETASOL PROPIONATE COMPONENT OF DUOBRII', 'Halobetasol propionate (USAN:USP)', 'ULOBETASOL PROPIONATE (MART.)', 'ULOBETASOL PROPIONATE [MART.]', 'HALOBETASOL PROPIONATE (USP-RS)', 'HALOBETASOL PROPIONATE [USP-RS]', 'Pregna-1,4-diene-3,20-dione, 21-chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (6alpha,11beta,16beta)-', 'HALOBETASOL PROPIONATE (USP MONOGRAPH)', 'HALOBETASOL PROPIONATE [USP MONOGRAPH]', 'Halobetasol propionate [USAN]', 'Ultravate (TN)', 'NCGC00167451-01', 'halobetasol-propionate', 'LEXETTE', 'SCHEMBL33858', 'Halobetasol propionate (USP)', 'CHEMBL1200908', '6-fluoroclobetasol 17-propionate', 'BDSYKGHYMJNPAB-LICBFIPMSA-N', 'CHEBI:135782', 'HALOBETASOL PROPIONATE [MI]', '(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate', 'HY-B0878', 'Tox21_112455', 'MFCD00866013', 's4089', 'HALOBETASOL PROPIONATE [VANDF]', 'AKOS025310143', 'ULOBETASOL PROPIONATE [WHO-DD]', 'CCG-269585', 'CS-4305', 'NCGC00373230-02', 'CAS-66852-54-8', 'HALOBETASOL PROPIONATE [ORANGE BOOK]', 'BMY-30056;CGP-14458;Ulobetasol propionate', 'D04409', 'AB01566925_01', 'SR-01000942239', 'SR-01000942239-1', '(6alpha,11beta,16beta)-21-Chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione', 'PREGNA-1,4-DIENE-3,20-DIONE, 21-CHLORO-6,9-DIFLUORO-11-HYDROXY-16-METHYL-17-(1-OXOPROPOXY)-, (6.ALPHA.,11.BETA.,16.BETA.)-', '[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate', 'BMY-30056; CGP-14458; Ulobetasol propionate', 'HALOBETASOL PROPIONATE', 'Halobetasol (propionate)', '66852-54-8']	484.182808	4.051100000000004	both	mcebio	pluskal_mce_1D2_C6_id
HJJDBAOLQAWBMH-YCRCPZNHSA-N	HJJDBAOLQAWBMH	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1	cefmenoxime	['cefmenoxime', '65085-01-0', 'Cefmenoximum', 'Cefmenoxima', 'Cefmenoxime [INN]', 'Tacef', 'Cefmenoximum [INN-Latin]', 'Cefmenoxima [INN-Spanish]', 'Cefmenoxime (INN)', 'SCE-1365', 'KBZ4844CXN', '(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-((1-methyl-1H-5-tetraazolylthio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'CHEBI:55490', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SCE 1365', 'CMX', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'A 50912', 'AB 50912', 'UNII-KBZ4844CXN', '(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (IUPAC)', '(6R,7R)-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure-7-(Z)-(O-methyloxim)', 'CEFMENOXIME [MI]', 'CEFMENOXIME [JAN]', 'CEFMENOXIME [WHO-DD]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7beta(Z)))-', 'SCHEMBL152861', 'CHEMBL1201224', 'DTXSID2022755', 'HY-B0875A', 'AKOS030573275', 'DB00267', 'NCGC00373220-03', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid', 'CS-0013516', 'D07641', 'EN300-1692907', 'A834966', 'Z2583154272', '75738-58-8', 'Cefmenoxime (hydrochloride)', 'Cefmenoxime hydrochloride', 'Cefmenoxime HCl', 'Cefmax', 'SCE 1365 hydrochloride', 'Cefmenoxime hemihydrochloride', 'UNII-NON736D32W', 'AB 50912 hemihydrochloride', 'NON736D32W', 'DTXSID0046646', 'Abbott-50192', 'EINECS 278-299-4', 'NSC-760352', 'DTXCID8026646', 'CHEBI:31370', 'SCE-1365 HYDROCHLORIDE', 'ABBOTT-50192 (HCL)', 'NSC 760352', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid 7(sup 2)-(Z)-(O-methyloxime), hydrochloride (2:1)', 'SCE-1365 (TAKEDA) (BASE)', 'Cefmenoxime hydrochloride [USAN:USP:JAN]', '(6R,7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride', 'CEFMENOXIME HYDROCHLORIDE (MART.)', 'CEFMENOXIME HYDROCHLORIDE [MART.]', 'Cefmenoxime hydrochloride (USAN:USP:JAN)', 'CEFMENOXIME HYDROCHLORIDE (USP IMPURITY)', 'CEFMENOXIME HYDROCHLORIDE [USP IMPURITY]', 'Abbott 50192 (HCl)', 'Bestcall (TN)', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)sulfanyl)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid hydrochloride (2:1)', '7beta-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)sulfanyl)methyl)-3,4-didehydropenam-4-carboxylic acid hydrochloride (2:1)', 'Hydrochloride, Cefmenoxime', 'NCGC00167463-01', 'CHEMBL3183193', 'Cefmenoxime Hydrochloride (2:1)', 'Tox21_112467', 'MFCD01750403', 's4647', 'CEFMENOXIME HYDROCHLORIDE [MI]', 'AKOS040733637', 'Cefmenoxime hydrochloride (JP17/USP)', 'CCG-270623', 'CEFMENOXIME HYDROCHLORIDE [JAN]', 'CEFMENOXIME HYDROCHLORIDE [USAN]', 'CEFMENOXIME HYDROCHLORIDE [WHO-DD]', 'CAS-75738-58-8', 'C-2471', 'CEFMENOXIME HYDROCHLORIDE [ORANGE BOOK]', 'D01739', 'A838501', 'Cefmenoxime hemichloride, Antibiotic for Culture Media Use Only', '(6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride(2:1)', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(methoxyimino)acetylamino)-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid hemihydrochloride', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, HYDROCHLORIDE (2:1), (6R-(6.ALPHA.,7.BETA.(Z)))', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, HYDROCHLORIDE (2:1), (6R-(6alpha,7beta(Z)))', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, hydrochloride (2:1), (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, hydrochloride (2:1), (6R,7R)-', '7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride', 'Cefmenoxime hemihydrochloride; SCE-1365 hemihydrochloride', 'cefmenoxime', 'Cefmenoxime (hydrochloride)', '75738-58-8']	511.051478	-1.4131299999999976	both	mcebio	pluskal_mce_1D2_C6_id
ZXVNMYWKKDOREA-UHFFFAOYSA-N	ZXVNMYWKKDOREA	Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1	Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1	zomepirac	['zomepirac', '33369-31-2', 'ZOMEPIRAC SODIUM', '5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid', '2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid', '[5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid', 'CHEMBL19490', 'CHEBI:35859', '822G987U9J', '1H-Pyrrole-2-aceticacid, 5-(4-chlorobenzoyl)-1,4-dimethyl-', 'Zomepiracum [INN-Latin]', '1,4-Dimethyl-5-p-chlorobenzoylpyrrole-2-acetic acid', 'Zomepiracum', 'Zomepirac [INN:BAN]', 'NCGC00094811-01', 'EINECS 251-474-2', 'SR-05000001739', '{5-[(4-chlorophenyl)carbonyl]-1,4-dimethyl-1H-pyrrol-2-yl}acetic acid', 'UNII-822G987U9J', 'ZOM', 'Spectrum_000306', 'ZOMEPIRAC [INN]', 'ZOMEPIRAC [MI]', 'Prestwick0_000779', 'Prestwick1_000779', 'Prestwick2_000779', 'Prestwick3_000779', 'Spectrum2_000955', 'Spectrum3_000589', 'Spectrum4_000383', 'Spectrum5_001427', 'ZOMEPIRAC [WHO-DD]', 'SCHEMBL25735', 'BSPBio_000858', 'BSPBio_002038', 'KBioGR_000905', 'KBioSS_000786', 'DivK1c_000953', 'SPECTRUM1500615', 'SPBio_000950', 'SPBio_002797', 'BPBio1_000944', 'DTXSID9023754', 'HMS502P15', 'KBio1_000953', 'KBio2_000786', 'KBio2_003354', 'KBio2_005922', 'KBio3_001538', 'Zomepirac; AIF; CE0; MS2Dec', 'NINDS_000953', 'HMS1921K11', 'HMS2092E04', 'Pharmakon1600-01500615', '1H-Pyrrole-2-acetic acid, 5-(4-chlorobenzoyl)-1,4-dimethyl-', 'BDBM50027952', 'CCG-39056', 'NSC757379', 'DB04828', 'IDI1_000953', 'NCGC00094811-02', 'NCGC00094811-03', 'NCGC00094811-04', 'SBI-0051557.P002', 'FT-0708860', 'NS00003889', 'AB00052126_03', 'Q4024685', 'SR-05000001739-1', 'BRD-K81326768-001-02-4', 'BRD-K81326768-236-03-4', '5-(p-chlorobenzoyl)-1,4-dimethyl-pyrrole-2-acetic acid', '5-(p-chlorobenzoyl)-1,4-dimethylpyrrole-2-acetic acid', '5-(rho-chlorobenzoyl)-1,4-dimethylpyrrole-2-acetic acid', 'DA-06775', '64092-48-4', 'Zomepirac (sodium salt)', 'Zomepirac sodium salt', 'Sodium zomepirac', 'Zomepirac sodium anhydrous', 'sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate', 'DA5B6IWF46', 'DTXSID3033989', 'McN-2783-21-98', '1H-Pyrrole-2-acetic acid, 5-(4-chlorobenzoyl)-1,4-dimethyl-, sodium salt', 'NCGC00090751-01', 'CAS-64092-48-4', 'DTXCID1013989', 'SMR000686071', 'McN 2783-21-98', 'ZOMEPIRACSODIUMSALT', 'EINECS 264-669-2', 'UNII-DA5B6IWF46', '5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid sodium salt', 'Prestwick_973', 'Sodium 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate', 'MLS001055441', 'MLS002153996', 'CHEMBL266459', 'SCHEMBL11172041', 'ZOMEPIRAC SODIUM [WHO-DD]', 'HMS1570K20', 'HMS2097K20', 'HMS3714K20', 'HY-B0890', 'Tox21_111006', 'Tox21_111335', 'Tox21_202177', 'AKOS015962410', 'Tox21_111006_1', 'CCG-220779', 'CS-4353', 'NCGC00017126-01', 'NCGC00094811-06', 'NCGC00259726-01', 'AC-17496', 'FT-0675929', 'F85188', 'Q27276294', 'sodium [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetate', 'sodium 2-(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl)acetate', '1H-PYRROLE-2-ACETIC ACID, 5-(4-CHLOROBENZOYL)-1,4-DIMETHYL-, SODIUM SALT (1:1)', 'zomepirac', 'Zomepirac (sodium salt)', '64092-48-4']	291.066221	2.62618	positive	mcebio	pluskal_mce_1D2_C6_id
KDPFMRXIVDLQKX-NHFJXKHHSA-N	KDPFMRXIVDLQKX	CC1=CCCC(C)C(=O)CC(C(C)C)C(=O)C1	C/C1=C\CC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1	Curdione	['Curdione', '13657-68-6', 'Germacr-1(10)-ene-5,8-dione', '(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione', '(+)-Curdione', '(3S,6E,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione', '(3S,10S,E)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione', 'Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-', 'SCHEMBL3297349', 'CHEBI:81131', 'CHEBI:182403', 'DTXSID501045606', 'HY-N0353', 'MFCD28977990', 's9164', 'AKOS030526090', 'CCG-266841', '6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-', 'AC-34184', 'AS-72874', 'C17493', 'Q15410914', 'Curdione', 'Curdione', '13657-68-6']	236.17763	3.553200000000003	positive	mcebio	pluskal_mce_1D2_C6_id
NFDFQCUYFHCNBW-SCGPFSFSSA-N	NFDFQCUYFHCNBW	CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1	C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1	dienestrol	"['dienestrol', 'Dienoestrol', 'Dehydrostilbestrol', 'Cycladiene', 'E,E-Dienestrol', 'Dienol', 'Restrol', 'Estraguard', 'Follidiene', 'Oestrodiene', 'Estroral', '13029-44-2', 'Estragard', 'Gynefollin', 'Oestrasid', 'Oestroral', 'Dinovex', 'Retalon', '84-17-3', '(E,E)-Dienestrol', 'Estrodienol', 'Hormofemin', 'Dehydrostilboestrol', 'Oestrodienol', 'Willnestrol', 'Agaldog', 'Dinestrol', 'Follormon', 'Oestrovis', 'Sexadien', 'Teserene', 'alpha-Dienestrol', 'para-Dien', 'Dienestrolum', 'Dienesterol', 'Dienestrolo', ""p,p'-(Diethylideneethylene)diphenol"", 'Dienoestrolum', 'Di(p-oxyphenyl)-2,4-hexadiene', 'Dienoestrol bp', '3,4-Bis(4-hydroxyphenyl)-2,4-hexadiene', ""4,4'-(Diethylideneethylene)diphenol"", 'Dienestrol [INN]', '3,4-Bis(p-hydroxyphenyl)-2,4-hexadiene', ""4,4'-hexa-2,4-diene-3,4-diyldiphenol"", '4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol', 'Di(para-oxyphenyl)-2,4-hexadiene', 'Dienestrolum [INN-Latin]', 'UNII-RRW32X4U1F', ""4,4'-Hydroxy-gamma,delta-diphenyl-beta,delta-hexadiene"", 'RRW32X4U1F', 'NSC 59809', 'CCRIS 9121', 'Dienestrol trans-form', 'MLS000069528', ""para,para'-(Diethylideneethylene)diphenol"", ""Phenol, 4,4'-(diethylideneethylene)di-"", ""4,4'-(1,2-Diethylidene-1,2-ethanediyl)bisphenol"", 'Dienestrol, .alpha.-', 'HSDB 3313', '3,4-Bis(para-hydroxyphenyl)-2,4-hexadiene', '2,4-Hexadiene, 3,4-bis(4-hydroxyphenyl)-', 'EINECS 201-519-7', 'NSC-59809', '.alpha.-dienestrol diacetate', 'Dienestrol [USP:INN:BAN]', 'SMR000058597', ""4,4'-((2E,4E)-hexa-2,4-diene-3,4-diyl)diphenol"", ""4,4'-Dihydroxy-gamma,delta-diphenyl-beta,delta-hexadiene"", 'CHEBI:4518', ""(E,E)-4,4'-(Diethylideneethylene)diphenol"", 'Dienestrol diacetate, .alpha.-', 'DV', 'DTXSID7022382', 'DTXCID50809641', ""Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-, (E,E)-"", ""Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-"", 'Dienestrol (E,E)', ""Phenol, 4,4'-(diethylideneethylene)di-, trans-, (E,E)-"", ""Phenol, 4,4'-((1E,2E)-1,2-diethylidene-1,2-ethanediyl)bis-"", ""Phenol, 4,4'-[(1E,2E)-1,2-diethylidene-1,2-ethanediyl]bis-"", ""4,4'-(Hexa-2,4-diene-3,4-diyl)diphenol"", 'Dienestrolum (INN-Latin)', 'DIENESTROL (MART.)', 'DIENESTROL [MART.]', 'Dienestrol (USP:INN:BAN)', 'Dienestrolo [DCIT]', 'DIENESTROL (EP IMPURITY)', 'DIENESTROL [EP IMPURITY]', 'DIENESTROL (USP IMPURITY)', 'DIENESTROL [USP IMPURITY]', ""PHENOL, 4,4'-(1,2-DIETHYLIDENE-1,2-ETHANEDIYL)BIS-, (E,E)"", 'Dienestrol (USP/INN)', 'SR-01000003032', 'DV (TN)', 'CAS-84-17-3', 'Prestwick_52', 'NCGC00016335-01', 'Dienoestrol [Nonsteroidal oestrogens]', 'DIENESTROL, alpha-', 'DIENESTROL [MI]', 'Opera_ID_421', '4-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol', 'alpha-dienestrol diacetate', 'Prestwick2_000798', 'Prestwick3_000798', 'Spectrum5_000875', 'DIENESTROL [HSDB]', 'DIENESTROL [VANDF]', 'CHEMBL1018', 'DIENESTROL [WHO-DD]', 'SCHEMBL52170', 'BSPBio_000936', 'BSPBio_002177', 'MLS001077274', 'MLS002207222', 'MLS002222156', 'SPECTRUM1500241', ""4,4'-(2E,4E)-hexa-2,4-diene-3,4-diyldiphenol"", 'BPBio1_001030', 'cid_667476', 'GTPL7160', 'SCHEMBL2896853', 'DIENESTROL [ORANGE BOOK]', 'BDBM40491', 'HMS502G13', 'DTXSID20873495', 'G03CB01', 'G03CC02', 'HMS1570O18', 'HMS1920G04', 'HMS2091M14', 'HMS2097O18', 'HMS2232M11', 'HMS3714O18', 'Pharmakon1600-01500241', 'DIENESTROL TRANS-FORM [MI]', 'HY-B1403', 'Tox21_110378', 'CCG-40189', 'MFCD00050983', 'NSC756734', 's1858', 'AKOS015902490', 'Tox21_110378_1', '1ST2217', 'CS-4911', 'DB00890', 'NSC-756734', 'IDI1_000771', 'NCGC00018153-03', 'NCGC00018153-04', 'NCGC00018153-05', 'NCGC00018153-06', 'NCGC00018153-07', 'NCGC00018153-10', 'NCGC00022210-03', 'NCGC00022210-04', 'NCGC00178779-01', 'NCGC00178779-02', 'AC-13162', 'BS-17610', 'SBI-0051344.P003', 'D0449', 'NS00009951', 'C08090', 'D00898', 'D81865', 'Dienestrol, VETRANAL(TM), analytical standard', 'AB00051967_16', 'A936711', 'EN300-24161605', 'J-005782', 'Q5274949', 'SR-01000003032-2', 'SR-01000003032-4', ""4,4'-[(2E,4E)-2,4-Hexadiene-3,4-diyl]diphenol"", 'BRD-K55106630-001-01-0', 'BRD-K95309561-001-05-6', 'BRD-K95309561-001-15-5', ""4,4'-Hydroxy-gamma, delta-diphenyl-beta, delta-hexadiene"", 'Dienestrol, European Pharmacopoeia (EP) Reference Standard', 'Dienestrol, United States Pharmacopeia (USP) Reference Standard', ""4,4'-Dihydroxy-.gamma.,.delta.-diphenyl-.beta.,.delta.-hexadiene"", 'dienestrol', 'Dienestrol', '84-17-3']"	266.13068	3.5703600000000018	missing	mcebio	pluskal_mce_1D2_C6_id
SUIZRDJCBVPASY-UHFFFAOYSA-N	SUIZRDJCBVPASY	CN1CCN(CCc2cc(Cl)c(Cl)cc2)CC1	CN1CCN(CCc2cc(Cl)c(Cl)cc2)CC1	1-[2-(3,4-Dichlorophenyl)ethyl]-4-methylpiperazine	['1-[2-(3,4-Dichlorophenyl)ethyl]-4-methylpiperazine', 'BD-1063', 'BD1063', 'BD1063-d8Dihydrochloride', 'CHEMBL73824', '1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-methyl-piperazine', 'Tocris-0883', 'BD 1063', 'NCGC00024844-01', 'SCHEMBL467155', 'CHEBI:92519', 'GTPL12125', 'DTXSID70341674', 'SUIZRDJCBVPASY-UHFFFAOYSA-N', 'BCP28878', 'BDBM50044725', 'NCGC00024844-02', 'DB-390556', 'Q4835358', '[1-[2-(3,4-Dichlorophenyl)ethyl]-4-methylpiperazine', 'BRD-K29668683-300-01-4', 'BD 1063; BD-1063;206996-13-6(2HCl);BD-1063 Dihydrochloride; BD1063 Dihydrochloride;BD 1063 2HCl', '206996-13-6', 'BD1063 (dhydrochloride)', 'BD 1063 Dihydrochloride', '150208-28-9', 'BD1063 dhydrochloride', '1-[2-(3,4-Dichlorophenyl)ethyl]-4-methylpiperazine Dihydrochloride', 'BD1063 2HCl', '1-(3,4-dichlorophenethyl)-4-methylpiperazine dihydrochloride', '1-[2-(3,4-dichlorophenyl)ethyl]-4-methylpiperazine;dihydrochloride', 'BD1063 dihydrochloride', 'SCHEMBL2727622', 'CHEMBL4066998', 'DTXSID00469537', 'BCP31637', 'EX-A1959', 'HY-18101A', 'AKOS024458678', 'Piperazine, 1-[2-(3,4-dichlorophenyl)ethyl]-4-methyl-, dihydrochloride', 'CS-6455', 'AC-35526', 'AC-35669', 'BS-44721', 'BD 1063 dihydrochloride, >=98% (HPLC)', 'FT-0662505', 'S0191', 'E74487', 'BD-1063 dhydrochloride;BD 1063 dhydrochloride', 'SR-01000597944', 'J-008672', 'SR-01000597944-1', '1-(3,4-dichlorophenethyl)-4-methylpiperazinedihydrochloride', 'BD1063 2HCl;BD 1063 2HCl;BD 1063 dhydrochloride;BD-1063 dhydrochloride', '1-[2-(3,4-Dichlorophenyl)ethyl]-4-methylpiperazine', 'BD1063 (dhydrochloride)', '206996-13-6']	272.084704	2.7285900000000005	positive	mcebio	pluskal_mce_1D2_C6_id
HNOLTAKAPDKZRY-AWEZNQCLSA-N	HNOLTAKAPDKZRY	CC(C)C1CN(c2nc(Nc3n[nH]c(C(C)(C)C)c3)c3cc[nH]c3n2)CCN1	CC(C)[C@@H]1CN(c2nc(Nc3n[nH]c(C(C)(C)C)c3)c3cc[nH]c3n2)CCN1	spastazoline	['spastazoline', '2351882-11-4', '(R)-N-(5-(tert-butyl)-1H-pyrazol-3-yl)-2-(3-isopropylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'CHEMBL5190401', 'SCHEMBL22035095', 'EX-A3095', 'BDBM50587865', 'MFCD31813810', 'ZB1575', 'AC-35617', 'MS-26277', 'HY-111548', 'CS-0087095', 'D81121', '5-tert-butyl-N-{2-[(3R)-3-isopropylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-3-amine', 'N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(3R)-3-propan-2-ylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'spastazoline', 'Spastazoline', '2351882-11-4']	382.259343	1.5313399999999997	positive	mcebio	pluskal_mce_1D2_C6_id
VFEXODVWKUOZBF-UHFFFAOYSA-N	VFEXODVWKUOZBF	Cc1c(-c2ccc(O)cc2)c(=O)n2[nH]c(-c3ccccc3)c(N3CCCCC3)c2n1	Cc1c(-c2ccc(O)cc2)c(=O)n2[nH]c(-c3ccccc3)c(N3CCCCC3)c2n1	AGI-24512	['AGI-24512', '2201066-53-5', 'CHEMBL4560666', '6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one', '6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one', 'SCHEMBL19927037', 'AMY6675', 'BCP29872', 'EX-A3545', 'AGI 24512', 'BDBM50575995', 'AKOS040741055', 'AT11370', 'AGI 24512; AGI24512', 'BA173349', 'MS-26804', 'CID 134307780', 'HY-112130', 'CS-0043445', 'EN300-1723925', '6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one', '6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one', 'AGI-24512', 'AGI-24512', '2201066-53-5']	400.189926	3.3888300000000022	positive	mcebio	pluskal_mce_1D2_C6_id
NUBWFWVVKLRSHS-HNNXBMFYSA-N	NUBWFWVVKLRSHS	CC(NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2	C[C@H](NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2	(S)-IDO1-IN-5	['(S)-IDO1-IN-5', '2166616-76-6', '(S)-4-Fluoro-N-(1-(1-(tetrahydro-2H-pyran-4-carbonyl)indolin-5-yl)ethyl)benzamide', '4-fluoro-N-[(1S)-1-[1-(oxane-4-carbonyl)-2,3-dihydroindol-5-yl]ethyl]benzamide', 'SCHEMBL19689685', 'AKOS040737123', 'HY-111540B', 'MS-26687', 'CS-0110539', 'G17178', '(S)-IDO1-IN-5', '(S)-IDO1-IN-5', '2166616-76-6']	396.184921	3.0876600000000014	both	mcebio	pluskal_mce_1D2_C7_id
WROHEWWOCPRMIA-UHFFFAOYSA-N	WROHEWWOCPRMIA	CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1	CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1	720690-73-3	['720690-73-3', 'GSK189254A', 'GSK 189254A', 'GSK189254', 'GSK-189254', '6-((3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy)-N-methyl-3-pyridinecarboxamide', 'GSK-189254 free base', 'GSK-189254A', '5T4TX6CO53', 'CHEMBL517140', '720690-73-3 (free base)', '6-((3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)oxy)-N-methylnicotinamide', '6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide', 'UNII-5T4TX6CO53', 'WROHEWWOCPRMIA-UHFFFAOYSA-N', 'GSK-189,254', '6-[(3-cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide', 'SCHEMBL169579', 'GTPL10736', 'DTXSID801005982', 'HMS3748C15', 'BCP29549', 'EX-A1905', 'VDB69073', 'BDBM50247054', 'AKOS032944981', 'BCP9000737', 'CS-6206', 'GSK189254GSK189254', 'AC-36239', 'HY-14111', 'MS-25443', 'EN300-36038', 'E77309', 'A935062', 'Q5514566', 'Z281777806', '6-(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yloxy)-N-methyl-nicotinamide', '6-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yloxy)-N-methylnicotinamide', '6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)oxy]-N-methylpyridine-3-carboxamide', 'GSK 189254A; GSK-189254A;GSK189254;GSK-189254;GSK 189254', '3-Pyridinecarboxamide, 6-((3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy)-N-methyl-', '854485-15-7', '720690-73-3', 'GSK189254A', '720690-73-3']	351.194677	2.09765	positive	mcebio	pluskal_mce_1D2_C7_id
VVVOFJZXKJKHTD-XMMPIXPASA-N	VVVOFJZXKJKHTD	Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C	Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C	(-)-SHIN1	['(-)-SHIN1', '2444764-09-2', '(4R)-6-Amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile', 'SCHEMBL19960962', 'AKOS040738062', 'HY-112066B', 'MS-26805', 'CS-0103438', 'G17346', '(-)-RZ-2994', '(-)-SHIN1', '(-)-SHIN1', '2444764-09-2']	400.189926	2.8445300000000016	both	mcebio	pluskal_mce_1D2_C7_id
WPYWMXNXEZFMAK-UHFFFAOYSA-N	WPYWMXNXEZFMAK	O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1	O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1	Cinaciguat	['Cinaciguat', '329773-35-5', 'BAY 58-2667', 'BAY582667', 'BAY-58-2667', '4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid', '59K0Y58UAD', '4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid', '4-[N-(4-Carboxybutyl)-N-[2-[2-[4-(2-phenylethyl)benzyloxy]phenyl]ethyl]aMinoMethyl]benzoic acid', '4-(((4-Carboxybutyl)(2-((4-phenethylbenzyl)oxy)phenethyl)amino)methyl)benzoic acid', 'Cinaciguat [INN]', 'Cinaciguat [INN:JAN]', 'cinaciguatum', 'UNII-59K0Y58UAD', '4-(((4-CARBOXYBUTYL)(2-(2-((4-(2-PHENYLETHYL)PHENYL)METHOXY)PHENYL)ETHYL)AMINO)METHYL)BENZOIC ACID', '4-{[(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino]methyl}benzoic acid', 'Z90', 'Cinaciguat (JAN/INN)', 'CINACIGUAT [JAN]', 'CINACIGUAT [WHO-DD]', 'SCHEMBL249267', 'GTPL5168', 'CHEMBL1236936', 'DTXSID40954614', 'CHEBI:142433', 'Cinaciguat (BAY 58-2667)?', 'BCP07942', 'EX-A3260', 'AKOS026750293', 'CS-1169', 'NCGC00378941-05', 'AC-36368', 'HY-14181', 'D07577', 'D94958', 'Q5120172', '4-(((4-Carboxybutyl)(2-((4-phenethylbenzyl)oxy)phenethyl)amino)methyl)benzoicacid', '4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethyl) amino)methyl(benzoic) acid)', '4-((4-Carboxybutyl)(2-((4-phenethylbenzol)oxy)phenethyl)amino)methyl(benzoic)acid', 'Cinaciguat (BAY 58-2667)', 'Cinaciguat', 'Cinaciguat', '329773-35-5']	565.282823	6.257930000000007	both	mcebio	pluskal_mce_1D2_C7_id
XGMFVZOKHBRUTL-UHFFFAOYSA-N	XGMFVZOKHBRUTL	O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2	O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2	56990-57-9	['56990-57-9', 'NSC-87877', 'NSC 87877', 'NSC87877', '8-Hydroxy-7-(6-sulfo-naphthalen-2-ylazo)-quinoline-5-sulfonic acid', '8-HYDROXY-7-[(6-SULFO-2-NAPHTHYL)AZO]-5-QUINOLINESULFONIC ACID', 'CHEMBL472004', '5-Quinolinesulfonic acid, 8-hydroxy-7-(6-sulfo-2-naphthylazo)-', '(E)-8-hydroxy-7-((6-sulfonaphthalen-2-yl)diazenyl)quinoline-5-sulfonic acid', '5-Quinolinesulfonicacid, 8-hydroxy-7-[2-(6-sulfo-2-naphthalenyl)diazenyl]-', 'NCGC00013917', 'NCIStruc1_001562', 'NCIStruc2_001738', 'MLS006010814', 'CHEMBL1208151', 'CHEMBL1404918', 'SCHEMBL13738901', 'SCHEMBL14154415', 'SCHEMBL22494078', 'CHEBI:95064', 'DTXSID90866596', 'BDBM152210', 'HMS3742K15', 'NCI87877', 'BDBM50087879', 'CCG-37311', '8-hydroxy-7-(6-sulfonaphthalen-2-yl)diazenyl-quinoline-5-sulfonic acid', 'AKOS024457197', 'AKOS040742315', 'NCGC00013917-02', 'NCGC00013917-08', 'NCGC00013917-09', 'NCGC00097026-01', 'NCGC00346803-01', 'AS-16570', 'HY-18756', 'NCI60_041943', 'SMR004701746', 'CS-0014260', 'A899784', 'Q27166834', '8-hydroxy-7-((6-sulfo-2-naphthyl)diazenyl)-5-quinolinesulfonic acid', '8-hydroxy-7-((6-sulfonaphthalen-2-yl) diazenyl)quinoline-5-sulfonic acid', '8-hydroxy-7-[(6-sulfonaphthalen-2-yl)diazenyl]quinoline-5-sulfonic acid', '8-hydroxy-7-[(E)-(6-sulfo-2-naphthyl)azo]quinoline-5-sulfonic acid', '8-oxo-7-[(6-sulfo-2-naphthalenyl)hydrazinylidene]-5-quinolinesulfonic acid', '8-Oxo-7-[2-(6-sulfonaphthalen-2-yl)hydrazinylidene]-7,8-dihydroquinoline-5-sulfonic acid', '56990-57-9', 'NSC-87877', '56990-57-9']	459.019492	1.70591	both	mcebio	pluskal_mce_1D2_C7_id
FSXIBBYWVGWQJL-UHFFFAOYSA-N	FSXIBBYWVGWQJL	CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C	CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C	NCT-501	['NCT-501', '1802088-50-1', 'CHEMBL4215649', '8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione', 'SCHEMBL17786253', 'NCT501; NCT 501', 'BCP23989', 'EX-A2401', 'BDBM50456226', 'MFCD29472261', 's7941', 'AKOS030526107', 'CCG-268848', 'CS-5116', 'SB19212', 'AC-32910', 'AS-55932', 'HY-18768', 'NCT-501, >=98% (HPLC)', 'A857067', '8-[(4-cyclopropanecarbonylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '8-[(4-cyclopropanecarbonylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione', '8-[[4-(Cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-1H-purine-2,6-dione;', 'NCT501', 'NCT 501', 'NCT-501', 'NCT-501', '1802088-50-1']	416.253589	1.85065	positive	mcebio	pluskal_mce_1D2_C7_id
GIYKJPISDNWSJD-UHFFFAOYSA-N	GIYKJPISDNWSJD	O=C(O)c1c(O)cc(-c2c3ncccn3c(C(=O)c3c(C4CC4)cccc3Cl)n2)cc1	O=C(O)c1c(O)cc(-c2c3ncccn3c(C(=O)c3c(C4CC4)cccc3Cl)n2)cc1	GNE-6468	['GNE-6468', '1677668-27-7', 'CHEMBL3596279', '4-[6-(2-Chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyrimidin-8-yl]-2-hydroxybenzoic acid', 'SCHEMBL16582399', 'BDBM50106285', 'AKOS040741801', 'HY-19775', 'MS-27759', 'CS-0016580', 'G16400', 'CID 117964975', 'GNE-6468', 'GNE-6468', '1677668-27-7']	433.082934	3.286420000000001	both	mcebio	pluskal_mce_1D2_C7_id
BALLNEJQLSTPIO-UHFFFAOYSA-N	BALLNEJQLSTPIO	CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2	CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2	Fruquintinib	['Fruquintinib', '1194506-26-7', 'HMPL-013', 'Fruzaqla', 'HMPL013', 'Fruquintinib [WHO-DD]', '6-(6,7-dimethoxyquinazolin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide', 'Fruquintinib [USAN]', '49DXG3M5ZW', '6-((6,7-dimethoxyquinazolin-4-yl)oxy)-N,2-dimethylbenzofuran-3-carboxamide', '6-(6,7-dimethoxyquinazolin-4-yloxy)-N,2-dimethylbenzofuran-3-carboxamide', '6-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N,2-dimethyl-1-benzofuran-3-carboxamide', '3-Benzofurancarboxamide, 6-((6,7-dimethoxy-4-quinazolinyl)oxy)-N,2-dimethyl-', 'UNII-49DXG3M5ZW', 'fruquintinibum', 'Elunate', 'FRUQUINTINIB [INN]', 'Fruquintinib; HMPL-013', 'Fruquintinib (HMPL-013)', 'Fruquintinib (HMPL-013)?', 'SCHEMBL947183', 'Fruquintinib [USAN:WHO-DD]', 'GTPL9428', 'HMPL 013', 'CHEMBL4303214', 'BALLNEJQLSTPIO-UHFFFAOYSA-N', 'CHEBI:229221', 'BCP15692', 'EX-A2262', 'NSC801000', 'NSC829498', 's5667', 'WHO 10348', '6-[(6,7-Dimethoxy-4-quinazolinyl)oxy]-N,2-dimethyl-3-benzofurancarboxamide', 'AKOS026750586', 'CCG-268573', 'CS-5558', 'DB11679', 'NSC-801000', 'NSC-829498', 'SB17123', 'NCGC00481603-01', 'AS-73141', 'HMPL-013;HMPL013;HMPL 013', 'HY-19912', 'NS00073373', 'C71641', 'A898991', 'Q27259271', 'Fruquintinib(HMPL-013)', 'A14393', 'B2693-470819', 'Fruquintinib', 'Fruquintinib', '1194506-26-7']	393.132471	1.0376199999999998	positive	mcebio	pluskal_mce_1D2_C7_id
HKZNADVVGXKQDL-UHFFFAOYSA-N	HKZNADVVGXKQDL	CCC(C)(C)N=C(NC#N)Nc1cnccc1	CCC(C)(C)N=C(NC#N)Nc1cnccc1	60559-98-0	"['60559-98-0', 'P-1075', 'P1075', ""N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridylguanidine"", ""N-cyano-N'-(1,1-dimethylpropyl)-N''-(3-pyridinyl)guanidine"", 'P 1075', ""Guanidine, N-cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinyl-"", 'RA77IZ6B2F', 'CHEMBL11458', ""Guanidine, N-cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinyl- [CAS]"", 'SMR000466288', 'BRN 0480738', '2-Cyano-1-tert-pentyl-3-(3-pyridyl)guanidine', '1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-ylguanidine', 'Tocris-1355', 'UNII-RA77IZ6B2F', 'MLS000758317', 'MLS001424147', 'SCHEMBL2129487', 'SCHEMBL8747731', 'BDBM86250', 'CHEBI:92004', 'DTXSID60209335', 'GUANIDINE, 2-CYANO-1-tert-PENTYL-3-(3-PYRIDYL)-', 'HKZNADVVGXKQDL-UHFFFAOYSA-N', 'HMS2052G15', 'HMS2232A04', 'HMS3267B04', 'HMS3371P02', 'HMS3394G15', 'BDBM50062397', 'NSC_43345', 'PNU-83757', 'AKOS024456545', 'AKOS040742356', 'CCG-101122', 'NC00372', 'NCGC00025121-01', 'MS-23322', 'CAS_60559-98-0', 'DB-053648', 'HY-108573', 'CS-0029185', 'N""-cyano-N-tert-pentyl-N\'-3-pyridylguanidine', 'G12870', 'SR-01000597574', 'U-83757', '3N-cyanoimino(tert-pentylamino)methyl-3-pyridinamine', 'SR-01000597574-1', 'BRD-K00206590-001-01-2', 'Q27163801', '1-cyano-2-(2-methylbutan-2-yl)-3-(3-pyridinyl)guanidine', '3N-cyanoimino(tert-pentylamino)methyl-3-pyridinamineP1075)', ""N-cyano-N'-(1,1-dimethylpropyl)-N'-3-pyridinyl-guanidine"", ""N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinyl-guanidine"", ""N''''-cyano-N-(1,1-dimethylpropyl)-N''-pyridin-3-ylguanidine"", ""N-cyano-N''''-(1,1-dimethylpropyl)-N''-pyridin-3-ylguanidine"", ""N-CYANO-N'-(1,1-DIMETHYL-PROPYL)-N''-3-PYRIDINYL GUANIDINE"", 'FT-0640699', '60559-98-0', 'P-1075', '60559-98-0']"	231.148396	1.72817	both	mcebio	pluskal_mce_1D2_C7_id
RLFWWDJHLFCNIJ-UHFFFAOYSA-N	RLFWWDJHLFCNIJ	Cc1c(N)c(=O)n(-c2ccccc2)n1C	Cc1c(N)c(=O)n(-c2ccccc2)n1C	4-Aminoantipyrine	['4-Aminoantipyrine', 'AMPYRONE', '83-07-8', '4-Aminophenazone', 'Metapirazone', 'Aminoantipyrine', '4-Aminoantipyrene', 'Aminoantipyrin', 'Solvapyrin-A', 'Aminoazophene', 'Solnapyrin-A', 'Aminoazophenazone', '4-AAP', '4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one', '3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-', 'Antipyrine, 4-amino-', 'NSC 60242', '4-Amminoantipirina', '4-Amminoantipirina [Italian]', '4-Amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one', 'Minoazophene', '1,5-Dimethyl-2-phenyl-4-aminopyrazoline', 'MFCD00003145', 'BRN 0181635', '4-AA', '4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one', 'CHEBI:59026', '3-Pyrazolin-5-one, 4-amino-2,3-dimethyl-1-phenyl-', 'AI3-14639', 'DTXSID8048860', '4-amino-1,5-dimethyl-2-phenylpyrazol-3-one', '4-amino-1,5-dimethyl-2-phenyl-pyrazol-3-one', '0M0B7474RA', 'NSC60242', 'NSC-60242', 'CAS-83-07-8', 'NCGC00016328-01', 'DTXCID1028786', 'solvapyrin A', '4-Amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (Ampyrone)', 'NSC1740', 'CCRIS 2906', 'SR-01000399288', 'EINECS 201-452-3', 'Aminoantipyrene', 'Aminoanti', 'UNII-0M0B7474RA', '4-aminoantipyrin', '4-Aminopyrine', 'Prestwick_16', 'Spectrum_000758', 'Prestwick0_000181', 'Prestwick1_000181', 'Prestwick2_000181', 'Prestwick3_000181', 'Spectrum2_000934', 'Spectrum3_000604', 'Spectrum4_000386', 'Spectrum5_001583', '4-Amino-1-phenyl-2,3-dimethyl-5-pyrazolone', 'bmse000147', 'Epitope ID:124938', 'Ampyrone, NSC 60242', '4-Aminoantipyrine ACS grade', 'Oprea1_651348', 'BSPBio_000101', 'BSPBio_002108', 'KBioGR_000911', 'KBioSS_001238', '5-25-14-00096 (Beilstein Handbook Reference)', 'MLS002154229', 'DivK1c_000454', 'SCHEMBL128544', 'SPECTRUM1500621', 'SPBio_000868', 'SPBio_002022', 'Antipyrine, 4-amino- (8CI)', 'BPBio1_000113', '4-AMINOANTIPYRINE [MI]', 'CHEMBL1165011', '4-Aminoantipyrine, reagent grade', 'BDBM85515', 'HMS501G16', 'KBio1_000454', 'KBio2_001238', 'KBio2_003806', 'KBio2_006374', 'KBio3_001608', '4-Amino-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one', 'NINDS_000454', 'AA METABOLITE OF METAMIZOLE', 'HMS1568F03', 'HMS1921K17', 'HMS2095F03', 'HMS2235D04', 'HMS3373A14', 'HMS3712F03', 'HY-B1398', 'NSC_2151', 'STR05569', 'Tox21_113352', '4-Aminoantipyrine, p.a., 99.0%', 'CCG-39099', 'NSC782758', 's4509', 'AKOS000119290', 'Tox21_113352_1', 'CS-4903', 'ND-1774', 'NSC-782758', 'CAS_83-07-8', 'IDI1_000454', 'NCGC00016328-02', 'NCGC00016328-03', 'NCGC00016328-04', 'NCGC00016328-05', 'NCGC00016328-08', 'NCGC00094814-01', 'NCGC00094814-02', 'NCGC00178813-01', 'NCGC00178813-02', 'SMR001233503', 'SY010890', 'A0256', 'A1302', 'EU-0001364', 'FT-0622362', 'NS00000326', '4-Amino-1,5-dimethyl-2-phenyl-3-pyrazolone', 'EN300-17058', 'A-4950', '4-Aminoantipyrine, analytical reference material', '4-Aminoantipyrine, >=99.0%, JIS special grade', 'A922881', 'Q3599043', 'SR-01000399288-1', 'SR-01000399288-3', 'BRD-K20484910-001-13-9', 'Z56869298', 'F0044-0041', '4-Aminoantipyrine, puriss. p.a., Reag. Ph. Eur., >=99%', 'METAMIZOLE SODIUM MONOHYDRATE IMPURITY B [EP IMPURITY]', '4-Amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one #', '4-Aminoantipyrine, for spectrophotometric det. of H2O2 and phenols, >=98.0%', 'InChI=1/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H', '4-Aminophenazone-[d3]', '4-AMINO-2,3-DIMETHYL-1-PHENYL-3-PYRAZOLINE-5-ONE', 'STK171821', 'DB-056681', 'A16007', '4-Aminoantipyrine', 'Ampyrone', '83-07-8']	203.105862	1.34118	positive	mcebio	pluskal_mce_1D2_C7_id
UFMAZRUMVFVHLY-CYBMUJFWSA-N	UFMAZRUMVFVHLY	COc1ccc(CC2COc3c(C)c(O)c(C)c(O)c3C2=O)cc1	COc1ccc(C[C@@H]2COc3c(C)c(O)c(C)c(O)c3C2=O)cc1	Methylophiopogonanone B	['Methylophiopogonanone B', '74805-91-7', '(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one', '8-Methylophiopogonanone B', 'MethylophiopogonanoneB', 'CHEMBL1098293', 'DTXSID101313976', 'HY-N2438', 'MFCD20487835', 'AKOS032948998', '4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-, (3R)-', 'AC-34356', 'MS-24920', 'Methylophiopogonanone B, analytical standard', 'CS-0022656', 'A865798', '(3R)-2,3-Dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one', '(3R)-5,7-Dihydroxy-3-(4-methoxybenzyl)-6,8-dimethyl-2,3-dihydro-4 H-chromen-4-one', '(3R)-3-(4-Methoxybenzyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one', 'Methylophiopogonanone B', 'Methylophiopogonanone B', '74805-91-7']	328.131074	1.0887599999999995	missing	mcebio	pluskal_mce_1D2_C8_id
BGXFQDFSVDZUIW-LBPRGKRZSA-N	BGXFQDFSVDZUIW	CC1(C)Oc2c(cc3ccc(=O)oc3c2)CC1O	CC1(C)Oc2c(cc3ccc(=O)oc3c2)C[C@@H]1O	Decursinol	"['Decursinol', '23458-02-8', '(+)-Decursinol', 'Smirino', 'Smyrinol', 'SFE decursinol', 'Decursinol [INCI]', '(S)-(+)-decursinol', 'UBI4YB704B', 'CHEBI:4354', 'CHEMBL481657', '(S)-7-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one', ""2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (S)-"", ""2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (S)-(+)-"", 'UNII-UBI4YB704B', '(S)-7-Hydroxy-8,8-dimethyl-7,8-dihydropyrano(3,2-g)chromen-2(6H)-one', '(S)-7-hydroxy-8,8-dimethyl-7,8-dihydropyrano[3,2-g]chromen-2(6H)-one', '(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one', 'MLS002472906', 'SCHEMBL14105325', 'DTXSID70178008', 'BGXFQDFSVDZUIW-LBPRGKRZSA-N', 'HMS2192M06', 'BCP24688', 'HY-N4109', 'BDBM50259817', 'MFCD06636641', 'AKOS008901445', 'SMR001397017', 'WS-01956', 'CS-0032117', 'NS00120389', 'C09259', 'D85508', 'Q27068163', '(7S)-7-hydroxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one', '7-Hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one #', ""(7S)-7,8-dihydro-7-hydroxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2-one"", '(7S)-7-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one', ""2H,6H-Benzo[1,2-b:5,4-b']dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (7S)-"", 'Decursinol', 'Decursinol', '23458-02-8']"	246.089209	1.82175	positive	mcebio	pluskal_mce_1D2_C8_id
IMYZQPCYWPFTAG-UHFFFAOYSA-N	IMYZQPCYWPFTAG	CNC1(C)C2CCC(C2)C1(C)C	CNC1(C)C2CCC(C2)C1(C)C	mecamylamine	['mecamylamine', 'Versamine', 'Revertina', 'Mecamine', 'Mecamilamina', 'Mekamine', '60-40-2', '2-Methylaminoisocamphane', 'Mecamylaminum', '3-Methylaminoisocamphane', 'Mevasine', 'N-Methyl-2-isocamphanamine', 'N,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-amine', '2-Methylamino-2,3,3-trimethylnorbornane', '3-Methylaminoisokamfan', 'N,2,3,3-Tetramethyl-2-norbornamine', 'Mecamylaminum [INN-Latin]', 'N,2,3,3-Tetramethyl-2-norcamphanamine', 'EINECS 200-476-1', 'DTXSID0023240', '2-Norbornanamine, N,2,3,3-tetramethyl-', 'Bicyclo(2.2.1)heptan-2-amine, N,2,3,3-tetramethyl-', '3-beta-Methylamino-2,2,3-trimethylbicyclo(2.2.1)heptane', 'CHEBI:6706', 'CHEMBL267936', 'DTXCID903240', 'Bicyclo[2.2.1]heptan-2-amine, N,2,3,3-tetramethyl-', 'NCGC00015703-03', 'Mecamilamina [DCIT]', 'Mecamilamina [Italian]', 'Mecamylaminum (INN-Latin)', 'Mecamylamine [INN:BAN]', '3-Methylaminoisokamfan [Czech]', 'CAS-60-40-2', 'Inversine (Salt/Mix)', 'Spectrum_000304', 'SpecPlus_000736', 'Prestwick0_001111', 'Prestwick1_001111', 'Prestwick2_001111', 'Prestwick3_001111', 'Spectrum3_000736', 'Spectrum4_001257', 'Spectrum5_001616', 'Lopac0_000841', 'SCHEMBL34252', 'BSPBio_001242', 'BSPBio_002292', 'KBioGR_001814', 'KBioSS_000784', 'DivK1c_006832', 'SPBio_003111', 'BPBio1_001367', 'GTPL3990', 'HY-B1395A', 'KBio1_001776', 'KBio2_000784', 'KBio2_003352', 'KBio2_005920', 'KBio3_001512', 'C02BB01', 'HMS3604D12', 'Tox21_110198', 'BDBM50061565', 'AKOS003662515', 'Tox21_110198_1', 'CCG-204924', 'DB00657', 'SDCCGSBI-0050817.P005', 'NCGC00015703-02', 'NCGC00015703-04', 'NCGC00015703-06', 'NCGC00015703-12', 'NCGC00162272-01', 'NCGC00162272-02', 'SBI-0050817.P004', 'AB00053764', 'CS-0013657', 'NS00034351', 'C07511', 'EN300-267821', 'AB00053764_03', 'Q3332124', 'BRD-A20119038-001-01-5', 'BRD-A20119038-003-01-1', 'N,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-amine #', 'Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine', '(+)Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine', '(-)Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine', '3-.beta.-Methylamino-2,2,3-trimethylbicyclo(2.2.1)heptane', '(+/-)Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine', 'Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine(Mecamylamine)', '826-39-1', 'Mecamylamine (hydrochloride)', 'MECAMYLAMINE HYDROCHLORIDE', 'Inversine', 'Mevasin', 'N,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-amine hydrochloride', 'Mecamylamine HCl', 'Mecamylamine, HCl', 'N,2,3,3-Tetramethyl-2-norbornanamine hydrochloride', 'NSC-757086', 'R-(-)-Mecamylamine Hydrochloride', 'Mecamylamine hydrochloride [USP]', '4956DJR58O', 'Bicyclo(2.2.1)heptan-2-amine, N,2,3,3-tetramethyl-, hydrochloride', 'Mecamylamine-d3 Hydrochloride', 'S-(+)-Mecamylamine Hydrochloride', 'Bicyclo[2.2.1]heptan-2-amine, N,2,3,3-tetramethyl-, hydrochloride', 'Mekamin hydrochloride', 'Mecamine hydrochloride', 'Mecamylamine hydrochloride (USP)', 'Vecamyl', 'SR-01000075329', 'EINECS 212-555-8', '3-Methylaminoisocamphane hydrochloride', '3-Methylaminoisokamfan chlorid [Czech]', 'inversin', 'N-Methyl-dl-isobornylamine hydrochloride', 'Inversene', 'N,2,2,3-tetramethylbicyclo[2.2.1]heptan-3-amine;hydrochloride', '3-Methylaminoisokamfan chlorid', 'UNII-4956DJR58O', 'CPDB 0059', 'Inversine (TN)', 'Mecamylamine chloride', '2-Norbornanamine, N,2,3,3-tetramethyl-, hydrochloride', 'N-Methyl-N-2,5-endomethylene-1,6,6-trimethylcyclohexylamine hydrochloride', 'ATG-3', 'SCHEMBL123951', 'CHEBI:6707', 'CHEMBL1237082', 'NIOSH/RB7466510', 'AGI-004', 'ATG-003', 'DTXSID70896795', 'HMS1571O04', 'Pharmakon1600-01500374', 'ALBB-023410', 'HY-B1395', 'Tox21_500841', 'CCG-39679', 'MFCD00151462', 'NSC757086', 'AKOS015963326', 'ASA 185/13', 'LP00841', 'MECAMYLAMINE HYDROCHLORIDE [MI]', 'NSC 757086', '2-(Methylamino)isocamphane hydrochloride', 'NCGC00094171-01', 'NCGC00094171-02', 'NCGC00094171-03', 'NCGC00261526-01', 'AC-19862', 'LS-14021', 'MECAMYLAMINE HYDROCHLORIDE [MART.]', 'MECAMYLAMINE HYDROCHLORIDE [VANDF]', 'MECAMYLAMINE HYDROCHLORIDE [USP-RS]', 'MECAMYLAMINE HYDROCHLORIDE [WHO-DD]', '2-[1,2,4]Triazol-1-ylmethyl-benzoicacid', 'DB-056643', 'CS-0013122', 'EU-0100841', 'FT-0603516', 'FT-0670962', 'FT-0670963', 'FT-0670964', 'RB74665100', 'D00611', 'EN300-267820', 'M 9020', 'MECAMYLAMINE HYDROCHLORIDE [ORANGE BOOK]', 'MECAMYLAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'N,2,3,3-tetramethyl-2-norcamphanamine hydrochloride', 'Q-201341', 'SR-01000075329-1', 'SR-01000075329-6', 'Q27259230', '2-(Methylamino)-2,3,3-trimethylnorbornane hydrochloride', 'Mecamylamine hydrochloride 100 microg/mL in Acetonitrile', 'N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrochloride', 'Norbornane, 2-(methylamino)-2,3,3-trimethyl-, hydrochloride', 'Bicyclo[2.2.1]heptan-2-amine, N,2,3,3-tetramethyl-, hydrochloride (1:1)', 'mecamylamine', 'Mecamylamine (hydrochloride)', '826-39-1']	167.1674	2.4206000000000003	positive	mcebio	pluskal_mce_1D2_C8_id
JRIBPWOXWIRQOQ-GHAIFCDISA-N	JRIBPWOXWIRQOQ	CC=C(C)C(=O)OC(C)(C)C1Cc2c3oc(=O)ccc3ccc2O1	C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c3oc(=O)ccc3ccc2O1	Columbianadin	['Columbianadin', '5058-13-9', 'Zosimin', '(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl (Z)-2-methylbut-2-enoate', '2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate', 'MLS000574825', 'CHEMBL1324067', '(S,Z)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl 2-methylbut-2-enoate', 'CHEBI:132624', 'DTXSID401317565', 'HMS2218E06', 'HY-N0362', 'MFCD07781426', 's9017', 'ZB1858', 'AKOS030573517', 'CCG-267789', 'CS-7661', 'NCGC00247538-01', '(S)-8-[1-[(Z)-2-Methyl-2-butenoyloxy]-1-methylethyl]-8,9-dihydro-2H-furo[2,3-h]-1-benzopyran-2-one', 'AC-34185', 'BS-42416', 'SMR000156217', 'C3479', 'A871516', 'Q-100567', '(Z)-2-Methylbut-2-enoic Acid (S)-2-(2-Oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl Ester', '[1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] (Z)-2-methylbut-2-enoate', '2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate', '2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylet- hyl ester, (S-(Z))-', '2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (S-(Z))-', 'Columbianadin', 'Columbianadin', '5058-13-9']	328.131074	3.3388500000000016	missing	mcebio	pluskal_mce_1D2_C8_id
GBDXNHBVYAMODG-QDBZYVRYSA-N	GBDXNHBVYAMODG	CC1CC2C3CCC4=CC(=O)C=CC4(C)C34OC4CC2(C)C1(O)C(=O)CO	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO	24916-90-3	['24916-90-3', 'Dexamethasone 9,11-Epoxide', '16-Alpha-Methylepoxide', '45O198JS6W', '9beta,11beta-Epoxy-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', '(1S,2S,10S,11S,13R,14R,15S,17R)-14-Hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one', '(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one', 'Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9beta,11beta,16alpha)-', '16alpha-Methylepoxide', 'UNII-45O198JS6W', '8DM', 'Dexamethasone Imp. D (EP); 17,21-Dihydroxy-16alpha-methyl-9beta,11beta-epoxypregna-1,4-diene-3,20-dione; 9beta,11beta-Epoxy-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione; Dexamethasone 9,11-Epoxide; Dexamethasone Impurity D; Mometasone Furoate Impurity L', 'EINECS 246-529-2', 'EC 246-529-2', '(9b,11b,16a)-9,11-Epoxy-17,21-dihydroxy-16-methyl-pregna-1,4-diene-3,20-dione', 'SCHEMBL5261130', '9|A,11|A-Epoxy-17,21-dihydroxy-16|A-methylpregna-1,4-diene-3,20-dione', 'DTXSID10862499', 'GBDXNHBVYAMODG-QDBZYVRYSA-N', '(4aS,4bS,5aS,6aS,7R,8R,9aS,9bS)-7-Hydroxy-7-(2-hydroxyacetyl)-4a,6a,8-trimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2(4aH)-one', 'AMY14575', 'HY-N0348', 'AKOS015895224', 'AC-1550', 'CS-6951', 'AS-80742', 'NS00084484', 'DEXAMETHASONE IMPURITY D [EP IMPURITY]', 'D97367', 'A817550', 'MOMETASONE FUROATE IMPURITY L [EP IMPURITY]', 'Q27258856', '9 beta ,11 beta -Epoxy-17,21-dihydroxy-16 alpha -methylpregna-1,4-diene-3,20-dione', '9beta,11beta-epoxy-17alpha,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', '(1S,2S,10S,11S,13R,14R,15S,17S)-14-HYDROXY-14-(2-HYDROXYACETYL)-2,13,15-TRIMETHYL-18-OXAPENTACYCLO[8.8.0.0(1),(1)?.0(2),?.0(1)(1),(1)?]OCTADECA-3,6-DIEN-5-ONE', '9.BETA.,11.BETA.-EPOXY-17,21-DIHYDROXY-16.ALPHA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE', '9.BETA.-PREGNA-1,4-DIENE-3,20-DIONE, 9,11.BETA.-EPOXY-17,21-DIHYDROXY-16.ALPHA.-METHYL-', 'PREGNA-1,4-DIENE-3,20-DIONE, 9,11-EPOXY-17,21-DIHYDROXY-16-METHYL-, (9.BETA.,11.BETA.,16.ALPHA.)-', 'Dexamethasone EP Impurity D', '17,21-Dihydroxy-16?-methyl-9?,11?-epoxypregna-1,4-diene-3,20-dione', '17,21-Dihydroxy-16alpha-methyl-9beta,11beta-epoxypregna-1,4-diene-3,20-dione', 'DOB-MN', 'ACT03259', '(9B,11b,16a)-9,11-epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione', '(9B,11B,16A)-9,11-EPOXY-17,21-DIHYDROXY-16-METHYL-PREGNA-1,4-DIENE-3,20-DIONE[095H]', '24916-90-3', 'Dexamethasone 9,11-epoxide', '24916-90-3']	372.193674	1.9641000000000008	negative	mcebio	pluskal_mce_1D2_C8_id
LCAZOMIGFDQMNC-FORWCCJISA-N	LCAZOMIGFDQMNC	CC(C)c1c(O)c(O)c2c(c1)C(O)C1OC(=O)C23CCCC(C)(C)C13	CC(C)c1c(O)c(O)c2c(c1)[C@H](O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13	Rosmanol	['Rosmanol', '80225-53-2', '(4bR,8aS,9S,10S)-3,4,10-Trihydroxy-2-isopropyl-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-one', 'F25TV383OC', '2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10S,10aS)-', 'UNII-F25TV383OC', '(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one', 'SCHEMBL459610', 'CHEMBL507166', 'DTXSID80553423', 'HY-N5015', 'AKOS016004074', '2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4ar-(4aalpha,9beta,10alpha,10abeta))-', 'AC-34511', 'MS-25326', 'CS-0032078', 'D85077', 'Q27277536', '(6beta,7alpha)-7,11,12-Trihydroxy-6,20-epoxyabieta-8(14),9(11),12-trien-20-one', '2H-10,4A-(EPOXYMETHANO)PHENANTHREN-12-ONE, 1,3,4,9,10,10A-HEXAHYDRO-5,6,9-TRIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-, (4AR-(4A.ALPHA.,9.BETA.,10.ALPHA.,10A.BETA.))-', '33985-86-3', 'Rosmanol', 'Rosmanol', '80225-53-2']	346.178024	2.16875	negative	mcebio	pluskal_mce_1D2_C8_id
ANNNBEZJTNCXHY-NSCUHMNNSA-N	ANNNBEZJTNCXHY	COc1c(O)ccc(C=Cc2cc(O)cc(O)c2)c1	COc1c(O)ccc(/C=C/c2cc(O)cc(O)c2)c1	Isorhapontigenin	"['Isorhapontigenin', '32507-66-7', 'Isorhapotogenin', '5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol', 'CZ49V3K5HS', '(E)-5-(4-hydroxy-3-methoxystyryl)benzene-1,3-diol', '5-[2-(4-Hydroxy-3-methoxyphenyl)ethenyl]-1,3-benzenediol', '20767-15-1', ""3'-methoxy-resveratrol"", '?isorhapontigenin', 'ISOR', ""3'-Methoxyresveratrol"", 'UNII-CZ49V3K5HS', 'CHEMBL110370', 'MEGxp0_001015', 'SCHEMBL13004148', 'SCHEMBL14782177', 'ACon1_000713', 'ANNNBEZJTNCXHY-NSCUHMNNSA-N', 'CHEBI:167830', 'DTXSID601045304', '5-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]benzene-1,3-diol', 'AMY40659', 'HY-N2593', '1,3-Benzenediol, 5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-', 'MFCD12407151', 'AKOS015915135', 'AC-7023', 'NCGC00169431-01', 'AS-49334', 'CS-0022945', 'I0804', 'NS00097373', ""3,5,4'-trihydroxy-3'-methoxy-trans-stilbene"", ""3,4',5-Trihydroxy-3'-methoxy-trans-stilbene"", 'H10554', 'A821305', 'Q6086299', ""3,4',5-STILBENETRIOL, 3'-METHOXY-, (E)-"", '1,3-Benzenediol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-', '1,3-BENZENEDIOL, 5-(2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)-, (E)-', '5-((1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)-1,3-BENZENEDIOL', '5-[(1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-1,3-BENZENEDIOL', '5-(4-Hydroxy-3-methoxystyryl)benzene-1,3-diol', 'Isorhapontigenin', 'Isorhapontigenin', '32507-66-7']"	258.089209	1.02334	missing	mcebio	pluskal_mce_1D2_C8_id
SDBITTRHSROXCY-ZVOALYMASA-N	SDBITTRHSROXCY	C=C1CCC2C(C=C(C)C(=O)C3(O)CC(C)C(O)C3C1O)C2(C)C	C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C	Lathyrol	['Lathyrol', '34420-19-4', '(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11,13-Trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one', 'AS-76774', 'MFCD09832867', 'Lathyrol', 'Lathyrol', '34420-19-4']	334.214409	2.2329	missing	mcebio	pluskal_mce_1D2_C8_id
ZNTKLBZCLHHWHW-WPUQNTDPSA-N	ZNTKLBZCLHHWHW	CC(C)CCC1(O)OC2C(O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C	CC(C)CCC1(O)O[C@H]2[C@H](O)[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	Anemarrhenasaponin I	['Anemarrhenasaponin I', '163047-21-0', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'HY-N4213', 'MS-31347', '1ST168533', 'CS-0032448', '(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'Anemarrhenasaponin 1', 'Anemarrhenasaponin I', 'Anemarrhenasaponin I', '163047-21-0']	758.445257	0.395000000000004	both	mcebio	pluskal_mce_1D2_C8_id
DKZBBWMURDFHNE-NSCUHMNNSA-N	DKZBBWMURDFHNE	COc1c(O)ccc(C=CC=O)c1	COc1c(O)ccc(/C=C/C=O)c1	Coniferaldehyde	['Coniferaldehyde', 'Coniferyl aldehyde', '4-HYDROXY-3-METHOXYCINNAMALDEHYDE', '458-36-6', '20649-42-7', 'Ferulaldehyde', '3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde', 'Ferulyl aldehyde', 'coniferylaldehyde', 'p-Coniferaldehyde', 'trans-coniferyl aldehyde', '(E)-Ferulaldehyde', '3-Methoxy-4-hydroxycinnamaldehyde', 'trans-Coniferaldehyde', '3-(4-Hydroxy-3-methoxyphenyl)prop-2-enal', 'trans-Ferulaldehyde', '2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-', 'Cinnamaldehyde, 4-hydroxy-3-methoxy-', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal', '(E)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde', '(2e)-3-(4-Hydroxy-3-Methoxyphenyl)prop-2-Enal', '2-Methoxy-4-(3-oxo-1-propenyl)phenol', '4-Hydroxy-3-methoxy-trans-cinnamaldehyde', '3-(4-Hydroxy-3-methoxyphenyl)-2-propenal', '06TPT01AD5', 'CHEMBL242529', 'CHEBI:16547', '2-Propenal, 3-(4-hydroxy-3-methoxyphenyl), (E)-', 'UNII-06TPT01AD5', 'Ferulic Aldehyde', 'Coniferylic aldehyde', '(E)-coniferaldehyde', 'Trans-Coniferylaldehyde', 'bmse000422', 'bmse000601', 'bmse010076', 'SCHEMBL167835', 'E-Coniferyl aldehyde; trans-Coniferaldehyde; trans-Coniferyl aldehyde', 'DTXSID10174685', '4-Hydroxy3-Methoxy Cinnamaldehyde', 'AMY25249', 'HY-N2535', 'HY-N3616', 'STR05037', '4-hydroxy-3-methoxycinnamic aldehyde', 'BDBM50211193', 'MFCD00075811', 's9221', '3-BIPHENYL-3-AMINO-ACETICACID', 'AKOS015916118', 'CCG-266411', '4-Hydroxy-3-methoxycinnamaldehyde, 98%', 'AC-34773', 'CS-0022807', 'CS-0023941', 'NS00066975', 'C02666', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenal', '(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal', 'Q63390505', 'Z1255419416', '5DF06912-B0DD-4C76-B493-29D29F746430', 'InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2', 'STL479559', 'Coniferaldehyde', 'Coniferaldehyde', '458-36-6']	178.062994	0.6333699999999999	missing	mcebio	pluskal_mce_1D2_C8_id
MFVJXLPANKSLLD-UHFFFAOYSA-N	MFVJXLPANKSLLD	Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1	Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1	93076-89-2	['93076-89-2', 'diacylglycerol kinase inhibitor i', 'R 59-022', 'R59022', 'R 59022', 'R-59022', 'R-59-022', 'PF550QIT3I', 'CHEMBL259388', '6-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one', '6-(2-(4-((4-Fluorophenyl)(phenyl)methylene)piperidin-1-yl)ethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one', 'DKGI-I; Diacylglycerol kinase inhibitor I', '5H-Thiazolo(3,2-a)pyrimidin-5-one, 6-(2-(4-((4-fluorophenyl)phenylmethylene)-1-piperidinyl)ethyl)-7-methyl-', 'SR-01000075608', 'UNII-PF550QIT3I', 'R-59 022', 'Tocris-2194', 'DKGI-I', 'Lopac-D-5919', 'Lopac0_000401', 'REGID_for_CID_3012', '6-(2-(4-((4-Fluorophenyl)phenylmethylene)-1-piperidinyl)ethyl)-7-methyl-5H-thiazolo(3,2-a)pyrimidine-5-one', 'MLS000028485', 'SCHEMBL316891', 'CHEBI:92958', 'DTXSID20239254', 'MFVJXLPANKSLLD-UHFFFAOYSA-N', 'HMS2234P12', 'HMS3268B04', 'HMS3413K21', 'HMS3674M17', 'HMS3677K21', 'EX-A7639', 'BDBM50529938', 'HSCI1_000342', 'MFCD00055114', 'AKOS024456981', 'CCG-204494', 'LP00107', 'SDCCGSBI-0050387.P002', 'Diacylglycerol Kinase Inhibitor I, solid', 'NCGC00015357-01', 'NCGC00015357-02', 'NCGC00015357-03', 'NCGC00015357-04', 'NCGC00015357-05', 'NCGC00015357-06', 'NCGC00021479-02', '6-(2-{4-[(4-fluorophenyl)(phenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one', 'MS-28422', 'SMR000058437', 'HY-107613', 'CS-0028966', 'D 5919', 'G12127', 'MLS-0090818.0001', 'R-59-022 (Diacylglycerol Kinase Inhibitor I)', 'SR-01000075608-1', 'SR-01000075608-3', 'BRD-K54665485-001-01-2', 'Q27164693', 'Diacylglycerol Kinase Inhibitor I - CAS 93076-89-2', '6-[2-[4-[(4-Fluorophenyl)phenylmethylene]-1-piperidin-yl]ethyl]-7-methyl-5H-thiazolo-[3,2-a]-pyrimidin-5-one', '6-[2-[4-[(4-fluorophenyl)phenylmethylene]-1-piperidinyl]ethyl]-7-methyl-5hthiazolo[3,2-a]pyrimidin-5-one', '6-[2-[4-[(4-Fluorophenyl)phenylmethylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one', '93076-89-2', 'R 59-022', '93076-89-2']	459.178062	5.8107600000000055	positive	mcebio	pluskal_mce_1D2_C9_id
ZPZNWLRQHDLNNV-QVEMQNNUSA-N	ZPZNWLRQHDLNNV	CC1=C(C=CC2=C3CCC(C(C)CCCC(C)C)C3(C)CCC2)CC(O)CC1	CC1=C(/C=C/C2=C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CCC2)C[C@@H](O)CC1	Isotachysterol 3	['Isotachysterol 3', 'isotachysterol3', '22350-43-2', 'Toxisterol3 D3', 'Cholecalciferol impurity D', 'I627F2EB69', 'Isotachysterol3, 90%', 'UNII-I627F2EB69', '(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol', '9,10-Secocholesta-5(10),6,8(14)-trien-3beta-ol, (E)-', '(6E)-(3S)-9,10-seco-5(10),6,8(14)-cholestatrien-3-ol', '9,10-Secocholesta-5(10),6,8(14)-trien-3-ol, (3beta,6E)-', 'LMST03020224', 'SCHEMBL1893418', 'AKOS040755749', 'CHOLECALCIFEROL IMPURITY D (EP)', 'HY-130704', 'CS-0111452', 'F82527', 'Q27280491', '(6E)-9,10-SECOCHOLESTA-5(10),6,8(14)-TRIEN-3.BETA.-OL', '9,10-SECOCHOLESTA-5(10),6,8(14)-TRIEN-3-OL, (3.BETA.,6E)-', '9,10-SECOCHOLESTA-5(10),6,8(14)-TRIEN-3.BETA.-OL, (E)-', '857195-12-1', 'Isotachysterol 3', 'Isotachysterol 3', '22350-43-2']	384.339216	7.763100000000008	missing	mcebio	pluskal_mce_1D2_C9_id
YUSWMAULDXZHPY-UHFFFAOYSA-N	YUSWMAULDXZHPY	O=c1cc(-c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)oc2cc(O)cc(O)c12	Amentoflavone	"['Amentoflavone', '1617-53-4', 'Didemethyl-ginkgetin', ""3',8''-Biapigenin"", 'Amenthoflavone', 'I3,II8-biapigenin', 'Tridemethylsciadopitysin', 'MLS000574827', 'CHEBI:2631', '9I1VC79L77', 'MFCD00017470', 'NSC-295677', '8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one', '8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one', 'SMR000156235', '4H-1-Benzopyran-4-one, 8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-', '8-(5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', '4H-1-Benzopyran-4-one, 8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-', '8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', 'SR-01000721725', 'UNII-9I1VC79L77', 'NSC 295677', 'AMENTOFLAVONE [INCI]', 'BIDD:PXR0028', ""I3',II8-BIAPIGENIN"", 'GINKGETIN, DIDEMETHYL-', 'SCHEMBL312563', 'MEGxp0_000924', 'med.21724, Compound 138', 'DTXSID20167225', 'Amentoflavone, analytical standard', 'YUSWMAULDXZHPY-UHFFFAOYSA-N', 'BDBM429466', 'HMS2228B12', 'HMS3343J17', 'HMS3885A08', '-hydroxyphenyl)-5,7-dihydroxy-2-', 'BCP13255', 'BEA14006', 'HY-N0662', 'Amentoflavone, >=99.0% (HPLC)', 'LMPK12040009', 'MFCD20275041', 'NSC295677', 's3833', '(4-hydroxyphenyl)-4H-chromen-4-one', 'AKOS015896819', 'CCG-269950', 'CS-4945', ""3',8-Bi[4',5,7-trihydroxyflavone]"", 'NCGC00247542-01', 'NCGC00247542-02', 'AC-34718', 'BS-15502', 'FT-0622262', 'NS00074071', 'A11476', 'A810291', '8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2', 'Q-100192', 'Q4742425', 'SR-01000721725-2', 'SR-01000721725-3', ""4',5,7-Trihydroxyflavone(3'->8)-4',5,7-trihydroxyflavone"", ""3''',8-BIFLAVONE, 4',4''',5,5'',7,7''-HEXAHYDROXY"", ""4',4''',5,5'',7,7''-Hexahydroxy-3''',8-biflavone, 8CI"", ""5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[3,8'-bi-4H-1-benzopyran]-4,4'-dione"", '4H-1-Benzopyran-4-one, 8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)', '8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;Amentoflavone', 'DB-043499', '8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.', 'Amentoflavone', 'Amentoflavone', '1617-53-4']"	538.089997	2.1624200000000022	missing	mcebio	pluskal_mce_1D2_C9_id
ZPIKVDODKLJKIN-NSHDSACASA-N	ZPIKVDODKLJKIN	CCCCC1OC(=O)C2=C1CCC=C2	CCCC[C@@H]1OC(=O)C2=C1CCC=C2	Senkyunolide A	['Senkyunolide A', 'Senkyunolide', '63038-10-8', 'Sedanenolide', '(S)-Sedanenolide', '(-)-Sedanenolide', '(S)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one', 'UNII-74QZK813SO', '74QZK813SO', '1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (S)-', '(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one', 'DTXSID40212322', '1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (3S)-', '(3S)-3-BUTYL-4,5-DIHYDRO-2-BENZOFURAN-1(3H)-ONE', 'Senkyunolide-A', '(3S)-3-Butyl-4,5-dihydro-1(3H)-isobenzofuranone', '3-butyl-4,5-dihydrophthalide', 'SCHEMBL13053469', 'DTXCID40134813', 'CHEBI:179916', 'ZPIKVDODKLJKIN-NSHDSACASA-N', 'HY-N0743', 'MFCD16660665', 's9513', 'AKOS032949093', 'MS-23041', 'CS-0009775', 'C17853', '(3S)-3-butyl-4,5-dihydro-3H-2-benzouran-1-one', 'Q27266299', '(3S)-3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one', '1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (-)-', 'SENKYUNOLIDE A 98%', 'Senkyunolide A', 'Senkyunolide A', '63038-10-8']	192.11503	2.748600000000001	missing	mcebio	pluskal_mce_1D2_C9_id
XMFNSEDROOHGBY-UHFFFAOYSA-N	XMFNSEDROOHGBY	O=[N+]([O-])c1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1	O=[N+]([O-])c1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1	60477-38-5	['60477-38-5', 'p-Nitro-CyclicPifithrin-alpha', '2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole', 'Pifithrin-|A, p-Nitro, Cyclic', '2-(4-Nitrophenyl)imidazo[2,1-b]-5,6,7,8-tetrahydrobenzothiazole', '4-(4-nitrophenyl)-7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(8),3,5-triene', 'PFN-alpha', 'p-nitro-Cyclic PFT-alpha', 'CHEMBL180006', 'SCHEMBL5550051', 'Pifithrin-??, p-Nitro, Cyclic', 'Pifithrin- alpha , p-nitro, cyclic', 'MFCD05670249', 'AKOS002999620', 'AKOS040734797', 'MS-2897', 'HY-123076', 'CS-0081157', 'D93847', 'SR-01000308695', 'SR-01000308695-1', '4-(4-nitrophenyl)-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5-triene', '4-(4-NITROPHENYL)-7-THIA-2,5-DIAZATRICYCLO[6.4.0.0(2),?]DODECA-1(8),3,5-TRIENE', 'PFN-aPFN-a', 'p-nitro-Cyclic Pifithrin-|A', 'Pifithrin-a, p-Nitro, Cyclic', 'Pifithrin-α, p-Nitro, Cyclic', 'PFN-α', '60477-38-5', 'Pifithrin-α, p-Nitro, Cyclic', '60477-38-5']	299.072848	2.765540000000001	missing	mcebio	pluskal_mce_1D2_C9_id
PORPENFLTBBHSG-MGBGTMOVSA-N	PORPENFLTBBHSG	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC	7091-44-3	"['7091-44-3', '1,2-Dipalmitoyl-sn-glycerol 3-phosphate', 'Dipalmitoyl', 'dipalmitoyl phosphatidic acid', '1,2-Dipalmitoyl-3-sn-phosphatidic acid', 'phosphatidic acid', 'L-A-PHOSPHATIDIC ACID, DIPALMITOYL*FREE ACID', 'dipalmitoylphosphatidic acid', '1,2-Dipalmitoyl-sn-glycerol-3-phosphoric acid', 'PA(16:0/16:0)', '[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] hexadecanoate', 'Phosphatidic acid(32:0)', 'Phosphatidic acid(16:0/16:0)', '2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE', 'L-alpha-Dipalmitoylphosphatidic acid', '1,2-dihexadecanoyl-sn-glycero-3-phosphate', 'Dipalmitoyl-L-alpha-phosphatidic acid', '1,2-dihexadecanoyl-sn-glycerol-3-phosphate', 'Palmitin, 1,2-di-, dihydrogen phosphate, L-', '1,2-Di-O-palmitoyl-3-sn-glyceryl-O-phosphoric acid', '(2R)-3-(phosphonooxy)propane-1,2-diyl dihexadecanoate', 'Hexadecanoic acid, 1-[(phosphonooxy)methyl]-1,2-ethanediyl ester, (R)-', 'PA(32:0)', 'Dipalmitoylphosphatidate', 'L-a-Dipalmitoylphosphatidate', 'SCHEMBL44215', 'Dipalmitoyl-L-a-phosphatidate', 'L-a-Dipalmitoyl-phosphatidate', 'L-alpha-Dipalmitoylphosphatidate', 'L-a-Dipalmitoylphosphatidic acid', 'CHEBI:73246', 'Dipalmitoyl-L-alpha-phosphatidate', 'L-alpha-Dipalmitoyl-phosphatidate', 'Dipalmitoyl-L-a-phosphatidic acid', 'L-a-Dipalmitoyl-phosphatidic acid', 'PORPENFLTBBHSG-MGBGTMOVSA-N', 'DTXSID101301555', '1,2-Dipalmitoyl-3-sn-phosphatidate', 'L-I+/--Dipalmitoylphosphatidic acid', 'L-alpha-Dipalmitoyl-phosphatidic acid', 'LMGP10010027', 'AKOS040732217', '16:0 PA', '1,2-dihexadecanoyl-rac-phosphatidic acid', '1,2-dipalmitoyl-sn-glycerol-3-phosphate', 'PD101874', '1,2-Dipalmitoyl-sn-glycerol-3-phosphorate', 'HY-113437', 'CS-0059528', 'NS00124440', '1,2-Di-O-palmitoyl-3-sn-glyceryl-O-phosphorate', '(R)-3-(Phosphonooxy)propane-1,2-diyl dipalmitate', 'Palmitin, 1,2-di-, dihydrogen phosphate, L- (8CI)', 'Q27140395', 'Hexadecanoic acid, 1-[(phosphonooxy)methyl]-1,2-ethanediyl ester,(R)-', 'Hexadecanoic acid, (1R)-1-[(phosphonooxy)methyl]-1,2-ethanediyl ester(9CI)', 'hexadecanoic acid, (1R)-2-[(1-oxohexadecyl)oxy]-1-[(phosphonooxy)methyl]ethyl ester', '169051-60-9', '1,2-Dipalmitoyl-sn-glycerol 3-phosphate (sodium)', 'Dppa-Na, L-', 'Dppa-Na, R-', '1,2-dipalmitoyl-sn-glycero-3-phosphate (sodium salt)', 'UNII-PB9252N8GT', 'PB9252N8GT', '1,2-dihexadecanoyl-sn-glycero-3-phosphate (sodium salt)', '1,2-Dipalmitoyl-sn-glycero-3-phosphate, monosodium salt', ""Hexadecanoic acid, 1,1'-((1R)-1-((phosphonooxy)methyl)-1,2-ethanediyl) ester, sodium salt (1:1)"", 'monosodium 1,2-dipalmitoyl-sn-glycero-3-phosphate', 'sodium;[(2R)-2,3-di(hexadecanoyloxy)propyl] hydrogen phosphate', '1,2-Dipalmitoyl-sn-glycero-3-phosphate sodium salt', 'DPPA-Na', 'SCHEMBL2733503', 'DTXSID20937581', 'Sodium dipalmitoylphosphatidic acid', '1,2-Dipalmitoyl-Rac-glycero-3-phosphatidic acid 2Na', 'HY-113437A', 'BP-29573', 'CS-0114656', '1,2-Dipalmitoyl-sn-glycero-3-PA, Sodium salt', '1,2-Dipalmitoyl-sn-glycerol 3-phosphate sodium', '1,2-Dipalmitoyl-sn-glycero-3-phosphate, sodium salt', 'Q27286448', 'sodium 2,3-bis(hexadecanoyloxy)propyl hydrogen phosphate', '1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE MONOSODIUM', '16:0 PA (1,2-dihexadecanoyl-sn-glycero-3-phosphate (sodium salt))', '1.2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATIDIC ACID, MONOSODIUM SALT', '1.2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATIDIC ACID, MONOSODIUM SALT (DPPA)', '7091-44-3', '1,2-Dipalmitoyl-sn-glycerol 3-phosphate (sodium)', '169051-60-9']"	648.473006	10.513299999999996	missing	mcebio	pluskal_mce_1D2_C9_id
IRSCQMHQWWYFCW-UHFFFAOYSA-N	IRSCQMHQWWYFCW	Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2	Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2	107910-75-8	"['107910-75-8', 'Ganciclovir (sodium)', 'GANCICLOVIR SODIUM', 'Ganciclovir Sodium Salt', 'Cytovene IV', 'RS-21592 sodium', 'Ganciclovir sodium [USAN]', '84245-13-6', 'sodium;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-olate', '107910-75-8 (sodium)', 'Ganciclovir sodium (USAN)', 'Natclovir', 'Cytovene-IV', '9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine, monosodium salt', 'RS 21592 Sodium', '02L083W284', 'UNII-02L083W284', 'Cytovene IV sodium', 'Cytovene IV (TN)', 'Ganciclovir (as sodium)', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-, monosodium salt', 'SCHEMBL149822', 'CHEMBL1200850', 'DTXSID20883175', 'HY-13637A', 'MFCD00873979', 'AKOS015896059', 'BS-1004', 'CCG-267214', 'Sodium 2-amino-1,9-dihydro-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-6H-purin-6-one', 'DB-059667', 'CS-0013616', 'FT-0656038', 'D04301', 'J-002034', 'Q27231533', 'sodium 2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-olate', '2-Amino-1,9-dihydro-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6H-purin-6-one sodium salt', '6H-Purin-6-one, 1,9-dihydro-2-amino-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-, monosodium salt', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-, sodium salt', ""BW 759 (sodium); 2'-Nor-2'-deoxyguanosine (sodium)"", '107910-75-8', 'Ganciclovir (sodium)', '107910-75-8']"	255.096754	-1.8800399999999995	missing	mcebio	pluskal_mce_1D2_C9_id
RDLPVSKMFDYCOR-UEKVPHQBSA-N	RDLPVSKMFDYCOR	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	cephradine	"['cephradine', 'Cefradine', '38821-53-3', 'Cephradin', 'Anspor', 'Sefril', 'Velosef', 'Cefradina', 'Cefradinum', 'Eskacef', 'Cefradin', 'SQ 11436', 'SQ-11436', '(6R,7R)-7-((R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'Cefradine [INN]', 'Cephradine anhydrous', '7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid', 'CHEBI:3547', '9YA6SX5S4D', '(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXSID4022785', 'NSC-756672', '(6R,7R)-7-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CED', 'Cephradine hydrate', 'NCGC00183036-01', 'Cefradinum [INN-Latin]', 'Cephradine [USAN:BAN]', 'Cefradina [INN-Spanish]', '(7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXCID002785', 'Cekodin', 'Megacef', 'Velocef', 'Megace f', 'SKF D 39304', 'Cephradine (USP)', 'Velosef (TN)', ""VELOSEF '125'"", ""VELOSEF '250'"", ""VELOSEF '500'"", 'Anspor (TN)', 'CAS-38821-53-3', 'HSDB 3216', 'Cefradine (JAN/INN)', 'EINECS 254-137-8', 'UNII-9YA6SX5S4D', 'BRN 6075388', 'Infexin', 'Cephradine,(S)', '(6R,7R)-7-(((2R)-2-AMINO-2-CYCLOHEXA-1,4-DIEN-1-YLACETYL)AMINO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-((R)-2-amino-2-(cyclohexa-1,4-dienyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SK&F D-39304', 'SK-D-39304', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino-1,4-cyclohexadien-1-ylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))-', '7-(D-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)-oct-2-ene-2-caboxylic acid', 'SQ-22022', 'CEFRADINE HYDRATE', 'CEFRADINE [JAN]', 'CEPHRADINE [MI]', 'CEPHRADINE [HSDB]', 'CEFRADINE [MART.]', 'Epitope ID:116210', 'CEFRADINE [WHO-DD]', 'SCHEMBL3244', 'CHEMBL1604', 'DivK1c_000739', 'AMY500', 'GTPL4830', 'CEFRADINE [EP MONOGRAPH]', 'HMS502E21', 'KBio1_000739', 'NINDS_000739', 'RDLPVSKMFDYCOR-UEKVPHQBSA-N', 'BCPP000291', 'SQ 22022 [DIHYDRATE]', 'HY-B1156', 'Tox21_113488', 'BDBM50370585', 'MFCD00865048', 's4671', 'AKOS015961130', 'Tox21_113488_1', 'AC-1409', 'BCP9000506', 'CCG-208520', 'CS-4608', 'DB01333', 'NSC 756672', 'IDI1_000739', 'NCGC00183036-02', 'NCGC00263658-01', '7beta-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid', 'AS-75158', 'C2988', 'NS00093578', 'C06897', 'C74975', 'D00264', 'EN300-6479201', 'Q2734674', 'Z2235811518', 'Cefradine, European Pharmacopoeia (EP) Reference Standard', 'Cefradine for peak identification, European Pharmacopoeia (EP) Reference Standard', '(6R,7R)-7-((R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINO-1,4-CYCLOHEXADIEN-1-YLACETYL)AMINO)-3-METHYL-8-OXO-, (6R-(6.ALPHA.,7.BETA.(R*)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-amino-1,4-cyclohexadien-1-ylacetyl]amino]-3-methyl-8-oxo-,(6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,(6R,7R)-', 'Cefradine; SQ-11436', 'cephradine', 'Cephradine', '38821-53-3']"	349.109627	0.3486000000000011	missing	mcebio	pluskal_mce_1D2_C9_id
MZSHOUBPOPUIIO-UHFFFAOYSA-L	MZSHOUBPOPUIIO	CCC1=C(C)C2Cc3c(CCC(=O)O)c(C)c4n3[Sn](Cl)(Cl)n3c(c(C)c(CC)c3CC3NC(C4)C(C)=C3CCC(=O)O)CC1N2	CCC1=C(C)C2Cc3c(CCC(=O)O)c(C)c4n3[Sn](Cl)(Cl)n3c(c(C)c(CC)c3CC3NC(C4)C(C)=C3CCC(=O)O)CC1N2	SnPPIX	['SnPPIX', 'Tin-protoporphyrin IX', 'SN(IV) PROTOPORPHYRIN IX DICHLORIDE', '14325-05-4', 'SnPPIX', 'Tin-protoporphyrin IX', '14325-05-4']	764.191806	5.581440000000005	missing	mcebio	pluskal_mce_1D2_C9_id
XBHBWNFJWIASRO-UHFFFAOYSA-N	XBHBWNFJWIASRO	O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O	Sarafloxacin	['Sarafloxacin', '98105-99-8', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid', 'Sarafloxacine', 'Difloxacino', 'Difloxacinum', 'Sarafloxacino', 'Sarafloxacinum', 'Sarafloxacin [INN:BAN]', 'Quinolone der.', '3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', 'RC3WJ907XY', 'ABBOTT-57135', 'DTXSID8048494', 'Saraflox', 'Sarafloxacin (INN)', 'SARAFLOXACIN [INN]', 'Difloxacine [French]', 'Difloxacinum [Latin]', 'Difloxacino [Spanish]', 'Abbott 57135', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid', 'Sarafloxacine [INN-French]', 'Sarafloxacinum [INN-Latin]', 'Sarafloxacino [INN-Spanish]', 'Sarafloxacin hydrochloride trihydrate', 'HSDB 7035', 'C20H17F2N3O3', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', 'PD 121960', 'UNII-RC3WJ907XY', 'CCRIS 8500', 'SR-05000002002', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid', 'Sarafloxacin protomer I', 'Sarafloxacin protomer II', 'Spectrum2_000036', 'Spectrum3_001953', 'SARAFLOXACIN [MI]', 'SARAFLOXACIN [HSDB]', 'BSPBio_003553', 'MLS006011798', 'CHEMBL37858', 'SCHEMBL311593', 'SPBio_000131', 'DTXCID4028468', 'CHEBI:94493', 'GTPL10857', 'KBio3_002868', 'HMS2090N09', 'HMS3715K18', 'RKL10086', 'Tox21_303838', 'MFCD00865974', 'AKOS004938890', 'CCG-221098', 'DB11491', 'KS-5005', 'NCGC00177995-01', 'NCGC00177995-03', 'NCGC00177995-04', 'NCGC00356946-01', 'AC-12861', 'PD121960', 'SMR001550490', 'SBI-0206753.P001', 'CAS-98105-99-8', 'CS-0013790', 'NS00000677', 'A56620', 'D08506', 'E73929', 'AB00923780-04', 'AB00923780_06', 'AB00923780_07', 'A 57135', 'A845810', 'A858584', 'Q7421984', 'SR-05000002002-2', 'BRD-K08525451-003-03-7', 'Sarafloxacin, Sarafloxacin Hydrochloride, Sarafloxacin HCl', '1-p-fluoro-phenyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid', '6-fluoranyl-1-(4-fluorophenyl)-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', 'DIFLOXACIN HYDROCHLORIDE TRIHYDRATE FOR VETERINARY USE IMPURITY B [EP IMPURITY]', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid, 9CI', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid;Sarafloxacin', '6-FLUORO-1-(P-FLUOROPHENYL)-1,4-DIHYDRO-4-OXO-7-(1-PIPERAZINYL)-3-QUINOLINECARBOXYLIC ACID', 'BBL010397', 'STK713346', 'DB-057710', 'FT-0630998', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid', '91296-87-6', 'Sarafloxacin (hydrochloride)', 'SARAFLOXACIN HYDROCHLORIDE', 'Sarafloxacin HCl', 'Sarafin', 'SaraFlox WSP', 'ABBOTT-56620', 'Sarafloxacin monohydrochloride', 'A-56620 (hydrochloride)', 'A 56620', 'Sarafloxacin hydrochloride [USAN]', 'A-56620', 'NSC-758956', 'I36JP4Q9DF', 'Abbott-57135 [sarafloxacin]', 'DTXSID8045939', 'MFCD03427297', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride', '1352879-52-7', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', 'NCGC00095163-01', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid hydrochloride', '3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, monohydrochloride', 'DTXCID6025939', 'Sarafloxacin-d8 Hydrochloride', 'Sarafloxacin hydrochloride (USAN)', 'Sarafloxacin hydrochloride hydrate', '3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrochloride (1:1)', 'CAS-91296-87-6', 'UNII-I36JP4Q9DF', 'SaraFlox Injectable', 'SaraFlox WSP (TN)', 'Abbott 56620', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride', 'SPECTRUM1505314', 'CHEMBL542157', 'Sarafloxacin-[d8] Hydrochloride', 'HY-B0343A', 'A-56620 HCl', '1ST5757AD8', 'HMS1922D04', 'Pharmakon1600-01505314', 'ALBB-028536', 'BCP13147', 'ABBOTT-57135 HYDROCHLORIDE', 'Tox21_111462', 'CCG-39997', 'NSC758956', 's1977', 'AKOS016013115', 'Tox21_111462_1', 'NSC 758956', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid hydrochloride', 'NCGC00095163-02', 'NCGC00177995-02', '6-Fluoro-1-(p-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid monohydrochloride', 'AS-16087', 'SARAFLOXACIN HYDROCHLORIDE [MART.]', 'SARAFLOXACIN MONOHYDROCHLORIDE [MI]', 'DB-057250', 'FT-0630976', 'FT-0674520', 'S0840', 'D05802', 'S-0500', 'SARAFLOXACIN HYDROCHLORIDE [GREEN BOOK]', 'A-57135', 'A843795', 'N-Methyl-1,2,3,6-tetrahydropyridine hydrochloride', 'Q27280302', 'Sarafloxacin hydrochloride, Antibiotic for Culture Media Use Only', '3-quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrochloride', '3-Quinolinecarboxylic acid,6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-,monohydrochloride', '3-Quinolinecarboxylicacid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid . hydrochloride', '6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', 'Sarafloxacin', 'Sarafloxacin (hydrochloride)', '91296-87-6']	385.123798	2.22284	positive	mcebio	pluskal_mce_1D2_C9_id
WNXWTCYVIHOQAJ-IOSGZJLWSA-N	WNXWTCYVIHOQAJ	CC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(C)C)C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O	CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O	4237-93-8	['4237-93-8', 'Acth (11-24)', 'ADRENOCORTICOTROPIC HORMONE, FRAGMENT 11-24', 'ACTH-(11-24)', 'Acth(11-24)', 'ACTH 11-24', 'a11-24-Corticotropin', 'alpha11-24-Corticotropin', 'GTPL1332', 'CHEMBL3274101', 'MFCD00076175', 'NCGC00167222-01', 'G12207', 'KPVGKKRRPVKVYP-OH', 'H-Lys-Pro-Val-Gly-Lys-Lys-Arg-Arg-Pro-Val-Lys-Val-Tyr-Pro-OH', 'Adrenocorticotropic Hormone (11-24)', '4237-93-8', 'ACTH (11-24)', '4237-93-8']	1651.040964	-5.126919999999945	missing	mcebio	pluskal_mce_1D2_C10_id
MOJZMWJRUKIQGL-XILRTYJMSA-N	MOJZMWJRUKIQGL	Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)cc1)C(O)C2c1c2OC(c3cc(O)c(O)cc3)C(O)C(c3c(O)cc(O)c4c3OC(c3cc(O)c(O)cc3)C(O)C4)c2c(O)cc1O	Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)cc1)[C@H](O)[C@H]2c1c2O[C@H](c3cc(O)c(O)cc3)[C@H](O)[C@@H](c3c(O)cc(O)c4c3O[C@H](c3cc(O)c(O)cc3)[C@H](O)C4)c2c(O)cc1O	Procyanidin C1	"['Procyanidin C1', '37064-30-5', 'Procyanidol C1', 'Proanthocyanidin C1', 'Cinnamtannin A1', ""(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-[4,8':4',8''-terchroman]-3,3',3'',5,5',5'',7,7',7''-nonaol"", 'UNII-33516LCW4F', 'CHEBI:75643', 'Procyanidin trimer C1', '33516LCW4F', 'EC-(4b,8)-EC-(4b,8)-EC', 'CHEMBL290632', ""(2r,2'r,2''r,3r,3'r,3''r,4r,4's)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2h,2'h,2''h-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol"", 'Epicatechin-(4beta->8)-epicatechin-(4beta->8)-epicatechin', 'PROCYANIDIN C1, (+)-', 'DTXSID10190562', '[Epicatechin(4b->8)]2-epicatechin', '(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol', ""(4,8':4',8''-Ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol, 2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-, stereoisomer"", '[Epicatechin-(4beta->8)]2-epicatechin', '(Epicatechin(4b->8))2-epicatechin', 'Procyanidin C-1', '(Epicatechin-(4beta->8))2-epicatechin', 'Proanthocyanidin C1;', 'PCC1', 'SCHEMBL678609', 'DTXCID50113053', 'HY-N2342', 'BDBM50240460', 'AKOS027321198', 'AC-35069', 'MS-31600', '1ST166802', 'CS-0021304', 'C17624', 'Q7247556', 'PROCYANIDIN C1 (CONSTITUENT OF MARITIME PINE)', 'epicatechin-(4beta-8)-epicatechin-(4beta-8)-epicatechin', 'PROCYANIDIN C1 (CONSTITUENT OF MARITIME PINE) [DSC]', 'Epicatechin-(4.beta.-->8)epicatechin-(4.beta.-->8)epicatechin', 'EPICATECHIN-(4.BETA.->8)-EPICATECHIN-(4.BETA.->8)-EPICATECHIN', ""(2R,3R,4R,2''R,3''R,4''S,2''''R,3''''R)-2,2'',2''''-Tris-(3,4-dihydroxy-phenyl)-3,4,3'',4'',3'''',4''''-hexahydro-2H,2''H,2''''H-[4,8'';4'',8'''']terchromene-3,5,7,3'',5'',7'',3'''',5'''',7''''-nonaol"", '(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-triol', '(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'Procyanidin C1', 'Procyanidin C1', '37064-30-5']"	866.205814	-2.929930000000001	negative	mcebio	pluskal_mce_1D2_C10_id
KBAFPSLPKGSANY-UHFFFAOYSA-N	KBAFPSLPKGSANY	CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1	CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1	nafronyl	['nafronyl', 'Naftidrofuryl', '31329-57-4', 'Naphtidrofuryl', 'Gevatran', 'Tridus', 'Dubimax', 'LS 84', 'Praxilene', '2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-((tetrahydrofuran-2-yl)methyl)propanoate', 'Drosunal', '42H8PQ0NMJ', '3-(1-Naphthyl)-2-tetrahydrofurfurylpropionic acid 2-(diethylamino)ethyl ester', '2-Furanpropanoic acid, tetrahydro-alpha-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester', 'Iridus', 'Naftidrofuryl (INN)', 'LS 121', 'NAFTIDROFURYL [INN]', '2-Furanpropanoic acid, tetrahydro-.alpha.-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester', '2-Furanpropionic acid, tetrahydro-.alpha.-(1-naphthylmethyl)-, 2-(diethylamino)ethyl ester', 'Naftidrofurylum', 'Naftidrofurilo', 'Naftidrofuryl [INN:BAN]', '2-(Diethylamino)ethyl tetrahydro-.alpha.-(1-naphthylmethyl)-2-furanpropionate', 'CHEMBL1439099', 'Tetrahydro-.alpha.-(1-naphthalenylmethyl)-2-furanpropanoic acid 2-(diethylamino)ethyl ester', 'Naftidrofurylum [INN-Latin]', 'Naftidrofurilo [INN-Spanish]', 'NSC225233', 'C24H33NO3', 'EINECS 250-572-2', 'UNII-42H8PQ0NMJ', 'BRN 1296059', 'Oxalte', 'Drosunal (TN)', 'Dubimax (Salt/Mix)', 'Spectrum_001731', '2-(Diethylamino)ethyl tetrahydro-.alpha.-(1-naphthylmethyl)-2-furanpropionate oxalate (1:1)', 'Nafronyl oxalate(USAN)', 'NAFRONYL [MI]', '2-Furanpropanoic acid, tetrahydro-.alpha.-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester, ethanedioate (1:1)', 'Prestwick0_000377', 'Prestwick1_000377', 'Prestwick2_000377', 'Prestwick3_000377', 'Spectrum2_000868', 'Spectrum3_001598', 'Spectrum4_000855', 'Spectrum5_001127', 'N-Diethylaminoethyl beta-(1-naphthyl)-beta-tetrahydrofuryl isobutyrate', '2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate', '2-(Diethylamino)ethyl tetrahydro-alpha-(1-naphthylmethyl)-2-furanpropionate', 'alpha-Tetrahydrofurfuryl-1-naphthalenepropionic acid 2-(diethylamino)ethyl ester', 'Tetrahydro-alpha-(1-naphthalenylmethyl)-2-furanpropanoic acid 2-(diethylamino)ethyl ester', 'Tetrahydro-alpha-(1-naphthylmethyl)-2-furanpropanoic acid 2-(diethylamino)ethyl ester', 'SCHEMBL34062', 'BSPBio_000533', 'BSPBio_003196', 'KBioGR_001489', 'KBioSS_002211', 'DivK1c_000338', 'SPBio_000915', 'SPBio_002454', 'NAFTIDROFURYL [WHO-DD]', 'BPBio1_000587', 'CHEMBL1620794', 'DTXSID3023344', 'CHEBI:91817', 'KBio1_000338', 'KBio2_002211', 'KBio2_004779', 'KBio2_007347', 'KBio3_002696', 'NINDS_000338', 'BDBM50347133', '2-(Diethylamino)ethyl 3-(1-naphthyl)-2-(tetrahydro-2-furanylmethyl)propanoate', 'AKOS005068111', 'DB13588', '2-Furanpropionic acid, tetrahydro-alpha-(1-naphthylmethyl)-, 2-(diethylamino)ethyl ester', 'IDI1_000338', 'NCGC00178213-01', 'NCGC00178213-02', 'NCGC00178213-04', 'SBI-0051824.P002', 'AB00053667', 'NS00009221', 'D08244', 'AB00053667_10', 'EN300-7439215', 'Q425867', 'J-018381', 'BRD-A67862938-034-05-7', 'BRD-A67862938-034-09-9', '2-diethylaminoethyl 2-(1-naphthylmethyl)-3-tetrahydrofuran-2-yl-propanoate', 'N-Diethylaminoethyl .beta.-(1-naphthyl)-.beta.-tetrahydrofuryl isobutyrate', '.alpha.-Tetrahydrofurfuryl-1-naphthalenepropionic acid 2-(diethylamino)ethyl ester', '2-(1-naphthalenylmethyl)-3-(2-oxolanyl)propanoic acid 2-(diethylamino)ethyl ester', '2-(Diethylamino)ethyl 3-(1-naphthyl)-2-(tetrahydro-2-furanylmethyl)propanoate oxalate', '2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate', '2-(diethylamino)ethyl 3-naphthalen-1-yl-2-(tetrahydrofuran-2-ylmethyl)propanoate', '2-(Diethylamino)ethyl ester tetrahydro-.alpha.-(1-naphthalenylmethyl)-2-furanpropanic acid', '2-(Diethylamino)ethyl tetrahydro-.alpha.-(1-naphthylmethyl)-2-furanpropionate ester', 'Tetrahydro-.alpha.-(1-naphthylmethyl)-2-furanpropanoic acid 2-(diethylamino)ethyl ester', '2-FURANPROPANOIC ACID, TETRAHYDRO-A-(1-NAPHTHALENYLMETHYL)-, 2-(DIETHYLAMINO)ETHYL ESTER', '2-Furanpropionic acid, tetrahydro-.alpha.-(1-naphthylmethyl)-, 2-(diethylamino)ethyl esteroxalate (1:1)', 'TETRAHYDRO-.ALPHA.-(1-NAPHTHYLMETHYL)-2-FURANPROPIONIC ACID 2-(DIETHYLAMINO)ETHYL ESTER', 'STL344054', 'DB-048011', 'FT-0630558', '2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-(tetrahydrofuran-2-ylmethyl)propanoate', '3200-06-4', 'Naftidrofuryl (oxalate)', 'Nafronyl oxalate', 'Naftidrofuryl oxalate', 'Nafronyl oxalate salt', 'Dusodril', 'naftidrofuryl hydrogen oxalate', 'Citoxid', '2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-((tetrahydrofuran-2-yl)methyl)propanoate oxalate', 'Di-Actane', 'Nafronyl acid oxalate', 'LS-121', 'NSC-225233', 'EU-1806', 'DTXSID6045533', 'Nafronyl oxalate (USAN)', 'Nafronyl oxalate [USAN]', 'DTXCID4025533', 'Clarantin', '2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate;oxalic acid', 'Nafronyl oxalate salt, analytical standard', 'SMR000539007', '5ADB8D9388', 'CAS-3200-06-4', 'SR-01000789261', 'Naftidrofuryloxalate', 'Praxilene (TN)', 'Prestwick_696', '2-(Diethylamino)ethyl tetrahydro-alpha-(1-naphthylmethyl)-2-furanpropionate oxalate (1:1)', 'NCGC00016982-01', 'MLS000766889', 'MLS001032044', 'MLS001173344', 'MLS002222244', 'SCHEMBL123848', 'SPECTRUM1503419', 'HMS501A20', 'HMS1569K15', 'HMS1922C14', 'HMS2093E15', 'HMS2096K15', 'HMS2875A08', 'HMS3713K15', 'HMS3886I06', 'Pharmakon1600-01503419', 'NAFRONYL ACID OXALATE [MI]', 'NAFTIDROFURYL OXALATE [JAN]', 'BCP19865', 'HY-B1107', 'Tox21_110724', 'CCG-40305', 'NSC758462', 's5472', 'NAFTIDROFURYL OXALATE [MART.]', 'AKOS015960731', 'NAFTIDROFURYL OXALATE [WHO-DD]', 'Tox21_110724_1', 'CS-4704', 'NSC-758462', '2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate,oxalic acid', 'NCGC00095050-01', 'NCGC00095050-02', 'NCGC00178213-05', 'AC-12093', 'FT-0629863', 'D05107', 'EN300-7435448', 'A937354', 'J-018595', 'NAFTIDROFURYL HYDROGEN OXALATE [EP MONOGRAPH]', 'SR-01000789261-2', 'SR-01000789261-3', 'Q27261749', '2-Furanpropionic acid, 2-(diethylamino)ethyl ester oxalate (1:1)', '2-Furanpropionic acid, 2-(diethylamino)ethyl esteroxalate (1:1)', 'Naftidrofuryl oxalate, British Pharmacopoeia (BP) Reference Standard', '2-Furanpropanoic acid, 2-(diethylamino)ethyl ester, ethanedioate (1:1)', '2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate; oxalic acid', 'alpha-(1-Naphthylmethyl)-2-tetrahydrofuranpropionic acid diethylaminoethyl ester', '2-FURANPROPANOIC ACID, TETRAHYDRO-A-(1-NAPHTHALENYLMETHYL)-, 2-(DIETHYLAMINO)ETHYL ESTER, ETHANEDIOATE (1:1)', '2-Furanpropanoic acid, tetrahydro-a-(1-naphthalenylmethyl)-,2-(diethylamino)ethyl ester, ethanedioate (1:1)', 'nafronyl', 'Naftidrofuryl (oxalate)', '3200-06-4']	383.246044	3.969470000000003	positive	mcebio	pluskal_mce_1D2_C10_id
CTSNHMQGVWXIEG-UHFFFAOYSA-N	CTSNHMQGVWXIEG	Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1	Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1	Chlorsulfaquinoxaline	['Chlorsulfaquinoxaline', 'chloroquinoxaline sulfonamide', '97919-22-7', '4-amino-N-(5-chloroquinoxalin-2-yl)benzenesulfonamide', 'NSC-339004', '4-Amino-N-(5-chloro-2-quinoxalinyl)benzenesulfonamide', 'MLS002701830', 'Benzenesulfonamide, 4-amino-N-(5-chloro-2-quinoxalinyl)-', 'NSC339004', 'CQS', 'O0408QB48D', 'Benzenesulfonamide,4-amino-N-(5-chloro-2-quinoxalinyl)-', 'SMR001565423', 'CCRIS 689', 'NSC 339004', 'BRN 0312075', 'Benzenesulfonamide, 4-amino-N-[5-chloro-2-quinoxalinyl]-', 'UNII-O0408QB48D', 'NCIMech_000335', '4-25-00-02607 (Beilstein Handbook Reference)', 'cid_72462', 'SCHEMBL6375915', 'CHEMBL1905073', 'BDBM97028', 'DTXSID10243340', 'CTSNHMQGVWXIEG-UHFFFAOYSA-N', 'CCG-35544', 'AKOS028110694', 'DB12921', 'MS-25062', 'NCI60_002995', 'HY-106662', 'CS-0026291', 'NS00068680', 'F82141', 'A901225', 'EN300-20600160', 'Q27285146', '4-amino-N-(5-chloroquinoxalin-2-yl)benzene-1-sulfonamide', '4-azanyl-N-(5-chloranylquinoxalin-2-yl)benzenesulfonamide', '4-AMINO-N-(5-CHLORO-2-QUINOXALINYL)-BENZENESULFONAMIDE', 'Chloroquinoxaline; NSC-339004', 'Chlorsulfaquinoxaline', 'Chloroquinoxaline sulfonamide', '97919-22-7']	334.029124	1.3685500000000002	both	mcebio	pluskal_mce_1D2_C10_id
GHPUSRLWNSTQIK-BQYQJAHWSA-N	GHPUSRLWNSTQIK	COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(O)c(OC)cc2)c(OC)c1	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(O)c(OC)cc2)c(OC)c1	ON-013100	['ON-013100', '865783-95-5', '(E)-5-(((2,4,6-Trimethoxystyryl)sulfonyl)methyl)-2-methoxyphenol', 'J3I19I491A', 'Phenol, 2-methoxy-5-(((2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl)-', 'Phenol, 2-methoxy-5-((((1E)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl)-', 'UNII-J3I19I491A', 'GHPUSRLWNSTQIK-BQYQJAHWSA-N', 'SCHEMBL499025', 'SCHEMBL499026', 'CHEMBL253178', '2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenol', 'AKOS040742337', 'MS-26627', 'ON013100', 'HY-112822', 'CS-0066132', 'ON-013100?', 'G16109', 'Q27281151', '(E)-2-methoxy-5-((2,4,6-trimethoxystyrylsulfonyl)methyl)phenol', '(E)-5-((2,4,6-trimethoxystyryl-sulfonyl)methyl)-2-methoxyphenol', 'ON-013100', 'ON-013100', '865783-95-5']	394.108624	0.5908299999999995	both	mcebio	pluskal_mce_1D2_C10_id
FGJGLFPNIZXRLV-UHFFFAOYSA-N	FGJGLFPNIZXRLV	CC(=O)OCCc1cc(O)c(O)cc1	CC(=O)OCCc1cc(O)c(O)cc1	Hydroxytyrosol Acetate	['Hydroxytyrosol Acetate', '69039-02-7', '2-(3,4-dihydroxyphenyl)ethyl acetate', '4-[2-(Acetyloxy)ethyl]-1,2-benzenediol', '1,2-Benzenediol, 4-(2-(acetyloxy)ethyl)-', 'HYDROXY TYROSOL ALPHA-ACETATE', '4CYK1K4VJ1', '4-(2-(ACETYLOXY)ETHYL)-1,2-BENZENEDIOL', 'UNII-4CYK1K4VJ1', 'HTy-Ac', '3,4-Dihydroxyphenethyl acetate', 'SCHEMBL5613913', 'CHEMBL3093465', '3,4-dihydroxyphenylethyl acetate', 'DTXSID30219108', 'HYDROXYTYROSOL ACETATE [MI]', 'HY-N6043', '2-(3,4-dihydroxyphenyl)ethylacetate', 's3848', 'HYDROXYTYROSOL .ALPHA.-ACETATE', 'AKOS030240024', '4-(acetoxyethyl)-1,2-dihydroxybenzene', 'CCG-266553', 'MS-23060', 'CS-0032229', 'FT-0670207', 'Q27259419', 'DB-024566', 'Hydroxytyrosol Acetate', 'Hydroxytyrosol acetate', '69039-02-7']	196.073559	0.22387	negative	mcebio	pluskal_mce_1D2_C10_id
VYKCLMALANGCDF-STQMWFEESA-N	VYKCLMALANGCDF	CCC(CC)c1nc2ccnn2c(NC2CCC(N)C2)c1	CCC(CC)c1nc2ccnn2c(N[C@H]2CC[C@H](N)C2)c1	KB-0742	['KB-0742', 'CHEMBL5199065', 'KB0742', '2416873-83-9', 'KB-0742 2HCl', '(1S,3S)-N1-(5-(pentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine', 'F7J6KSY5I8', 'KB0742 2HCl', 'KB-0742 HCl?', 'SCHEMBL21877722', 'GTPL13068', 'EX-A6433', 'BDBM50593922', 'NSC834161', 'NSC-834161', 'compound 28 [PMID: 37967851]', 'HY-137478', 'CS-0139025', '(1S,3S)-3-Amino-1-[5-(1-ethylpropyl)-1,4,7a-triazainden-7-ylamino]cyclopentane', '(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine', '(1S,3S)-N1-[5-(1-Ethylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3-cyclopentanediamine', '1,3-Cyclopentanediamine, N1-[5-(1-ethylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]-, (1S,3S)-', '2416874-75-2', 'KB-0742 (dihydrochloride)', 'KB-0742 dihydrochloride', '(1S,3S)-3-N-(5-Pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;dihydrochloride', '(1S,3S)-N1-(5-(Pentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine dihydrochloride', 'starbld0015283', 'HY-137478A', 'MS-25690', 'CS-0139027', 'KB-0742', 'KB-0742 (dihydrochloride)', '2416874-75-2']	287.210996	2.2750700000000004	positive	mcebio	pluskal_mce_1D2_C10_id
PRWSIEBRGXYXAJ-UHFFFAOYSA-N	PRWSIEBRGXYXAJ	Cc1nc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)ccc1	Cc1nc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)ccc1	GSK2656157	['GSK2656157', '1337532-29-2', 'GSK-2656157', '1-(5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoroindolin-1-yl)-2-(6-methylpyridin-2-yl)ethanone', 'CHEMBL2441340', 'SCHEMBL870782', 'PERK inhibitor GSK2656157', '1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-(6-methylpyridin-2-yl)ethanone', 'PRWSIEBRGXYXAJ-UHFFFAOYSA-N', '1-(5-{4-AMINO-7-METHYLPYRROLO[2,3-D]PYRIMIDIN-5-YL}-4-FLUORO-2,3-DIHYDROINDOL-1-YL)-2-(6-METHYLPYRIDIN-2-YL)ETHANONE', 'GSK 2656157', 'AGN-PC-09SWN4', 'GTPL9544', 'EX-A439', 'CHEBI:139047', 'DTXSID101103941', 'HMS3652P16', 'HMS3747M09', 'HMS3868L13', 'BCP09007', 'BDBM50442166', 'MFCD27997885', 's7033', 'AKOS025404913', 'CCG-268839', 'compound 6 [PMID: 24900593]', 'CS-3262', 'SB19409', 'NCGC00386314-01', 'NCGC00386314-03', '1-(5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoroindolin-1-yl)-2-(6-methylpyridin-2-yl)ethan-1-one', 'AC-32973', 'AS-35165', 'DA-31727', 'HY-13820', 'SW222243-1', 'J-006434', '1-[5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydro-1H-indol-1-yl]-2-(6-methyl-2-pyridinyl)-ethanone', '1-[5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydro-1H-indol-1-yl]-2-(6-methyl-2-pyridinyl)ethanone', '5-{4-fluoro-1-[(6-methyl-2-pyridinyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '5-{4-fluoro-1[(6-methyl-2-pyridinyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'FT-0734440', 'GSK2656157', 'GSK2656157', '1337532-29-2']	416.176088	1.4580299999999995	positive	mcebio	pluskal_mce_1D2_C10_id
FPJQGFLUORYYPE-UHFFFAOYSA-N	FPJQGFLUORYYPE	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc3c(OCO3)c2c1	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc3c(OCO3)c2c1	Epiberberine	['Epiberberine', '6873-09-2', 'VWP9N35AYS', 'MLS000563434', 'SMR000232286', '16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene', 'GNF-Pf-2355', '8,9-Dimethoxy-11,12-dihydro-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium', 'DEHYDROSINACTINE', 'EPIBERBERINE ION', 'UNII-VWP9N35AYS', 'EPIBERBERINE CATION', 'Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-', 'EPIBERBERINE [WHO-DD]', 'cid_160876', 'CHEMBL1197637', 'BDBM50986', 'DTXSID90218854', 'HMS2229E04', 'HMS3358O04', 'HY-N0226', 's9152', 'AKOS025149077', 'CCG-267871', 'NCGC00247623-01', 'FT-0688286', '11,12-DIHYDRO-8,9-DIMETHOXYBENZO(A)-1,3-BENZODIOXOLO(4,5-G)QUINOLIZINIUM', '8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium', 'BENZO(A)-1,3-BENZODIOXOLO(4,5-G)QUINOLIZINIUM, 11,12-DIHYDRO-8,9-DIMETHOXY-', 'EWV', 'A14760', '889665-86-5', 'Epiberberine (chloride)', 'Epiberberine chloride', 'ND559X5J59', '8,9-Dimethoxy-11,12-dihydro-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium chloride', 'Benzo(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-, chloride (1:1)', 'UNII-ND559X5J59', 'HY-N0226A', 'CS-6060', 'MS-25997', 'E80794', '16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene;chloride', 'Epiberberine', 'Epiberberine (chloride)', '889665-86-5']	336.123034	0.38351	positive	mcebio	pluskal_mce_1D2_C10_id
HTCJUBZBSJQWBW-CQSZACIVSA-N	HTCJUBZBSJQWBW	CCCCC(C)(CO)Nc1c2ncc(F)cc2nc(N)n1	CCCC[C@](C)(CO)Nc1c2ncc(F)cc2nc(N)n1	Selgantolimod	['Selgantolimod', '2004677-13-6', 'GS-9688', '(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol', '(R)-2-((2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino)-2-methylhexan-1-ol', 'Selgantolimod (USAN/INN)', 'CHEMBL4594258', 'SCHEMBL18109405', 'GTPL10889', 'EX-A4247', 'BDBM50559849', 'GS9688', 'AKOS040742624', 'AT40674', 'MS-24196', 'HY-109137', 'compound (R)-7 [PMID: 32407112]', 'CS-0086927', 'D11871', 'U57', 'Selgantolimod', 'Selgantolimod', '2004677-13-6']	293.165188	0.90956	positive	mcebio	pluskal_mce_1D2_C10_id
HWYBGIDROCYPOE-WEAQAMGWSA-N	HWYBGIDROCYPOE	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Momordin Ic	['Momordin Ic', '96990-18-0', 'Momordin 1c', '(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid', 'CHEMBL470172', 'Scoparianoside B', 'MOMORDINIC', 'Momordin-Ic', 'SCHEMBL16556181', 'DTXSID00914234', 'CHEBI:183931', 'HY-N0330', 'BDBM50591762', 's9159', 'AKOS015897153', 'CCG-270448', '195971-47-2', 'AC-34122', 'CS-0008892', 'A858653', 'Q-100908', '28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-pentopyranosylhexopyranosiduronic acid', '(2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,5-dihydroxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid', '(2S,3S,4S,5R,6R)-6-{[(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8A-CARBOXY-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY}-3,5-DIHYDROXY-4-{[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}OXANE-2-CARBOXYLIC ACID', 'beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-18-en-3-yl 3-O-betaD-xylopyranosyl-', 'Momordin Ic', 'Momordin Ic', '96990-18-0']	764.434692	3.613400000000004	negative	mcebio	pluskal_mce_1D2_C11_id
GSJIGYLGKSBYBC-ALOPSCKCSA-N	GSJIGYLGKSBYBC	CC(C)(C)CCN1CC2C(CNC(=O)c3cc(Cl)cc(Cl)c3)C2C1	CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1	ML218	['ML218', '1346233-68-8', 'ML218 HCl', '3,5-dichloro-N-[[(1R,5S)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide', '3,5-Dichloro-N-[[(1alpha,5alpha,6-exo,6alpha)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl]-benzamide', 'VU0413807-1', '3,5-dichloro-N-(((1R,5S,6s)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl)methyl)benzamide', 'ML 218', 'ML-218', 'MLS003431854', 'GTPL7720', 'CHEMBL1731994', 'CHEMBL1732375', 'SCHEMBL20328320', 'BDBM78515', 'CHEBI:91745', 'cid_45115620', 'HMS3749A17', 'AKOS040733758', 'CS-7967', 'NCGC00386915-01', 'ML218, >=98% (HPLC)', 'MS-25927', 'SMR002112449', 'HY-103309', 'VU0413807-2', 'VU0424199-1', 'G14222', 'Q27087022', 'Q27163555', '3,5-bis(chloranyl)-N-[[(1R,5S)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide', '3,5-Dichloro-N-[[(1|A,5|A,6-exo,6|A)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl]-benzamid', '3,5-Dichloro-N-[[(1|A,5|A,6-exo,6|A)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl]-benzamide', '3,5-dichloro-N-[[(1S,5R)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide', 'ML 218 hydrochloride', 'M-165', 'J3.616.850A', '3,5-Dichloro-N-[[(1alpha,5alpha,6-exo,6alpha)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl]-benzamide.', 'ML218', 'ML218', '1346233-68-8']	368.142219	4.282490000000004	positive	mcebio	pluskal_mce_1D2_C11_id
CYOVYGWNDHLPBF-UHFFFAOYSA-N	CYOVYGWNDHLPBF	O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1	O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1	ATX inhibitor 1	['ATX inhibitor 1', '2225892-70-4', '(4-(1-(((3,5-Dichlorobenzyl)oxy)carbonyl)piperidine-4-carboxamido)benzyl)phosphonic acid', '(4-(1-(((3,5-Dichlorobenzyl)oxy)carbonyl)piperidine-4-carboxamido)benzyl)phosphonicacid', 'CHEMBL4217352', '[4-[[1-[(3,5-dichlorophenyl)methoxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methylphosphonic acid', 'WLZ3365', 'BDBM50458125', 'AKOS040732496', 'HY-111410', 'CS-0040554', 'E74832', '[4-(1-{[(3,5-dichlorophenyl)methoxy]carbonyl}piperidine-4-amido)phenyl]methylphosphonic acid', 'ATX inhibitor 1', 'ATX inhibitor 1', '2225892-70-4']	500.067078	4.168370000000004	both	mcebio	pluskal_mce_1D2_C11_id
PDOCBJADCWMDGL-UHFFFAOYSA-N	PDOCBJADCWMDGL	CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1	CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1	Sipatrigine	['Sipatrigine', '130800-90-7', '2-(4-methylpiperazin-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine', 'Sipatrigine [INN:BAN]', '619C89', 'BW619C89', 'BW 619C89', 'BW-619C89', 'OON9AVW1T3', 'CHEMBL28854', 'CHEBI:34977', '2-(4-Methyl-1-piperazinyl)-5-(2,3,5-trichlorophenyl)-4-pyrimidinamine', '4-Pyrimidinamine, 2-(4-methyl-1-piperazinyl)-5-(2,3,5-trichlorophenyl)-', '619C', '619C89;BW 619C89', '619-C-89', 'UNII-OON9AVW1T3', 'SIPATRIGINE [INN]', '4-Amino-2-(4-methyl-1-piperazinyl)-5-(2,3,5-trichlorophenyl)pyrimidine', 'SIPATRIGINE [WHO-DD]', 'MLS006010764', 'SCHEMBL135888', 'DTXSID20156750', 'BCP31183', '3-(4-aminopyridin-3-yl)acrylicacid', 'BDBM50066430', 'AKOS022180819', 'NCGC00346885-01', 'MS-26018', 'SMR004701454', 'HY-108335', 'CS-0028364', 'NS00124305', 'A936713', 'J-005877', 'Q27116346', '2-(4-Methyl-piperazin-1-yl)-5-(2,3,5-trichloro-phenyl)-pyrimidin-4-ylamine', '2-(4-Methyl-piperazin-1-yl)-5-(2,3,5-trichloro-phenyl)-pyrimidin-4-ylamine(BW619C89)', '619C89; BW 619C89', 'Sipatrigine', 'Sipatrigine', '130800-90-7']	371.047129	2.2965600000000004	positive	mcebio	pluskal_mce_1D2_C11_id
ACWBQPMHZXGDFX-QFIPXVFZSA-N	ACWBQPMHZXGDFX	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C	valsartan	"['valsartan', '137862-53-4', 'Diovan', 'Tareg', 'CGP 48933', 'Provas', 'Exforge', 'CGP-48933', 'Prexxartan', 'Valzaar', 'Valtan', ""(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid"", 'N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine', 'UNII-80M03YXJ7I', 'MFCD00865840', 'NSC-758927', '80M03YXJ7I', 'CHEBI:9927', '(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid', 'L-Valsartan', 'HSDB 7519', ""L-Valine, N-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'CHEMBL1069', '137863-60-6', ""L-Valine, N-(1-oxopentyl)-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'DTXSID6023735', 'DAFIRO COMPONENT VALSARTAN', 'EZR-104', 'COPALIA COMPONENT VALSARTAN', 'EC 604-045-2', 'EXFORGE COMPONENT VALSARTAN', 'IMPRIDA COMPONENT VALSARTAN', 'Valsartan [USAN:USP:INN:BAN]', 'ENTRESTO COMPONENT VALSARTAN', 'VALTURNA COMPONENT VALSARTAN', 'DAFIRO-HCT COMPONENT VALSARTAN', 'DIOVAN HCT COMPONENT VALSARTAN', 'VALSARTAN COMPONENT OF COPALIA', 'VALSARTAN COMPONENT OF EXFORGE', 'BYVALSON COMPONENT OF VALSARTAN', 'COPALIA-HCT COMPONENT VALSARTAN', 'EXFORGE HCT COMPONENT VALSARTAN', 'IMPRIDA-HCT COMPONENT VALSARTAN', ""N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine"", 'VALSARTAN COMPONENT OF BYVALSON', 'VALSARTAN COMPONENT OF ENTRESTO', 'VALSARTAN COMPONENT OF IMMPRIDA', 'VALSARTAN COMPONENT OF VALTURNA', 'NSC 758927', 'VALSARTAN COMPONENT OF DAFIRO-HCT', 'VALSARTAN COMPONENT OF DIOVAN HCT', 'Kalpress', 'VALSARTAN COMPONENT OF COPALIA-HCT', 'VALSARTAN COMPONENT OF EXFORGE HCT', 'VALSARTAN COMPONENT OF IMPRIDA-HCT', 'Miten', 'Nisis', 'Vals', ""(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine"", 'VALSARTAN (MART.)', 'VALSARTAN [MART.]', 'VALSARTAN (USP-RS)', 'VALSARTAN [USP-RS]', ""(s)-2-(n-((2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)-3-methylbutanoic acid"", 'VALSARTAN (EP IMPURITY)', 'VALSARTAN [EP IMPURITY]', 'VALSARTAN (EP MONOGRAPH)', 'VALSARTAN [EP MONOGRAPH]', 'VALSARTAN (USP MONOGRAPH)', 'VALSARTAN [USP MONOGRAPH]', 'Valsartan (USAN:USP:INN:BAN)', 'N-[p-(o-1H-Tetrazol-5-ylphenyl)benzyl]-N-valeryl-L-valine', 'C24H29N5O3', '[3H]valsartan', ""N-(1-OXOPENTYL)-N-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-L-VALINE"", ""N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine"", '(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid', '(2S)-3-Methyl-2-(pentanoyl-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)amino)butanoic acid', 'SMR000466318', 'Diovan (TN)', 'DTXCID603735', 'valsartanum', 'Valpression', 'Valsartana', 'Varexan', ""(S)-N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)-methyl)-valine"", ""L-Valine, N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", ""N-pentanoyl-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-L-valine"", ""N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)valine"", 'Valsartan,(S)', 'Valsartan- Bio-X', 'U35', 'valsartan (Diovan)', 'Spectrum_001796', 'VALSARTAN [INN]', 'VALSARTAN [JAN]', 'VALSARTAN [MI]', 'VALSARTAN [HSDB]', 'VALSARTAN [USAN]', 'N-(1-Oxopentyl)-N-', 'Spectrum2_001120', 'Spectrum3_001831', 'Spectrum4_000749', 'Spectrum5_001582', 'VALSARTAN [VANDF]', 'SCHEMBL2542', 'VALSARTAN [WHO-DD]', 'BSPBio_003501', 'GTPL593', 'KBioGR_001078', 'KBioSS_002289', 'VALSARTAN [EMA EPAR]', 'MLS000759423', 'MLS001424088', 'BIDD:GT0345', 'SPECTRUM1505209', 'SPBio_001260', 'Valsartan (JP17/USP/INN)', 'GTPL3937', 'VALSARTAN [ORANGE BOOK]', 'Valsartan, >=98% (HPLC)', 'KBio2_002287', 'KBio2_004855', 'KBio2_007423', 'KBio3_003006', 'C09CA03', 'VAL-489', 'ACWBQPMHZXGDFX-QFIPXVFZSA-N', 'HMS1922L21', 'HMS2051L12', 'HMS2093K22', 'HMS2232F05', 'HMS3651E04', 'HMS3715P12', 'Pharmakon1600-01505209', ""(2R)-3-Methyl-2-[pentanoyl[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]amino]butanoic Acid (Valsartan (R)-Enantiomer)"", 'BCP05184', 'AGSAV301 COMPONENT VALSARTAN', 'BDBM50049186', 'HB3381', 'NSC758927', 's1894', 'AKOS015914315', 'AKOS015994698', 'AC-4543', 'AM90287', 'CCG-101028', 'CCG-221275', 'CS-1967', 'DB00177', 'DS-1248', 'KS-1194', 'NC00278', ""N-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-N-pentanoyl-L-valine"", 'NCGC00178027-08', 'NCGC00178027-11', 'BV164506', 'HY-18204', 'SBI-0206738.P001', 'SW197658-2', 'V0112', 'D00400', 'AB00639940-06', 'AB00639940-08', 'AB00639940_09', 'AB00639940_11', 'EN300-6482022', 'Q155472', 'SR-05000001928', 'J-007068', 'SR-05000001928-1', 'BRD-K45158365-001-02-3', 'BRD-K45158365-001-05-6', '(S)-N-(1-carboxy-2-methylprop-1-yl)-N-pentanoyl-N-', 'Z1379303659', 'Valsartan, European Pharmacopoeia (EP) Reference Standard', ""N-Valeryl-N-[2'-(5-tetrazolyl)biphenyl-4-ylmethyl]-L-valine"", 'Valsartan, United States Pharmacopeia (USP) Reference Standard', ""N-Valeryl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-L-valine"", 'Valsartan, Pharmaceutical Secondary Standard; Certified Reference Material', ""(5)-2-{N-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]pentanamido}-3-methylbutanoic acid"", ""(S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-yl]-amino}-butyric acid"", ""L-Valine,N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]methyl]-(9ci)"", ""N-(1-oxopentyl)-N-[[2'-(1h-tetrazol-5-yl) [1,1'-bi-phenyl]-4-yl]methyl]-l-valine"", ""N-(1-Oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-(L)-valine"", ""N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-L-valine"", 'Valsartan for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Valsartan for system suitability, European Pharmacopoeia (EP) Reference Standard', ""(2S)-3-Methyl-2-(N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)butanoic  acid"", ""(2S)-3-methyl-2-(N-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoic acid"", '(2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid', ""(2S)-3-Methyl-2-{N-pentanoyl-N'-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butanoic acid"", ""(2S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoicacid"", ""(S)-2-(N-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid"", ""(S)-3-methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)biphenyl-4-yl]methyl}pentanamido)butanoic acid"", '(s)-3-methyl-2-[N-({4-[2-(2h-1,2,3,4-tetrazol-5-yl) phenyl]phenyl}methyl)pentanamido]butanoic acid', '(S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid', ""(s)-3-methyl-2-{pentanoyl-[-2'-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-3-Methyl-2-{pentanoyl-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'(1H-tetrazol-5-yl)biphenyl-4-yl-methyl]amine"", ""(S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amine"", ""(S)-N-(1-Carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-amine"", ""2-{[2''-(2,3-Dihydro-1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-pentanoyl-amino}-3-methyl-butyric acid"", ""3-Methyl-2-{((S)-pentanoyl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", '(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid', 'ACT02671', 'V-120', ""L-Valine,N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]methyl]- (9CI)"", '(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid.', '936623-90-4', 'Sacubitril/Valsartan', 'LCZ696', 'valsartan', 'Sacubitril/Valsartan', '936623-90-4']"	435.22704	3.346950000000001	both	mcebio	pluskal_mce_1D2_C11_id
ZAKOWWREFLAJOT-CEFNRUSXSA-N	ZAKOWWREFLAJOT	CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C	CC(=O)Oc1c(C)c2c(O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2)c(C)c1C	Vitamin E acetate	"['Vitamin E acetate', 'alpha-Tocopherol acetate', '58-95-7', 'Tocopherol acetate', 'Alfacol', 'D-alpha-tocopherol acetate', 'D-ALPHA-TOCOPHERYL ACETATE', 'Ecofrol', 'Contopheron', 'Tofaxin', 'Econ', 'Ephynal acetate', '(+)-alpha-Tocopherol acetate', 'Tokoferol acetate', 'Evipherol', 'Tocopherex', 'Tocophrin', 'Erevit', 'Gevex', 'Tocopheryl acetate', 'alpha-Tocopheryl acetate', 'Combinal E', 'Epsilan-M', 'E-Toplex', 'E-Ferol', 'Endo E Dompe', 'Spondyvit', 'Copherol 1250', 'Covitol 1100', 'Covitol 1360', 'Vitamin Ealpha acetate', 'Vitamin E acetate, d-', 'Nanotopes', 'Simmyungsaengmosu', 'NatAc', 'Tinoderm E', 'DL-alpha-Tocopheryl acetate', 'Fertilvit', 'Natur-E granulate', 'Lutavit E 50', 'Ephynal', 'Juvela', '(+)-alpha-Tocopheryl acetate', 'CCRIS 4389', '(R,R,R)-alpha-Tocopheryl acetate', 'EINECS 200-405-4', 'UNII-A7E6112E4N', '52225-20-4', 'D-alpha tocoferil acetate', ""(2R,4'R,8'R)-alpha-Tocopheryl acetate"", 'A7E6112E4N', 'DL-alpha-Tocopherylacetate', 'd-Alpha Tocopheryl Acetate', ""alpha-Tocopherol acetate, (2R,4'R,8'R)-"", 'MFCD00072052', 'RRR-alpha-tocopheryl acetate', '(+)-alfa-tocopherol acetate', 'alpha-tocopheryl acetate, D-', 'DTXSID1031096', 'CHEBI:32321', '9E8X80D2L0', 'alpha-Tocopherylis acetas', 'D-|A-Tocopherol acetate', 'MFCD00072042', 'T-3376', 'd-Vitamin E acetate', 'Tocopheryl Acetate, d-Alpha', 'NCGC00166253-02', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-cromanyl acetate, (+)-', '6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (+)-', '6-Cromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (+)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate', 'DTXCID601356', 'alpha-Tocopherol acetate, all rac', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (2R-(2*(4R*,8R*)))-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, [2R-[2R*(4R*,8R*)]]-', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl acetate, (2R-(2*(4R*,8R*)))-', 'DTXSID3021356', 'DL-alpha-Tocopherylacetate (Vitamin E acetate)', 'D-.alpha.-Tocopherol acetate', 'ALPHA-TOCOPHEROL ACETATE, D-', 'ALPHA-TOCOPHEROL ACETATE. D-', 'Vectan (TN)', 'NSC 755840', 'NSC-755840', '[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, acetate, (2R)-', 'DL--Tocopherol acetate', 'J24.807J', 'SMR000857327', 'CAS-52225-20-4', 'O-Acetyl-alpha-tocopherol', '.alpha.-Tocopheryl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, 6-acetate, (2R)-', 'D-.alpha.-Tocopheryl acetate', '(+)-.alpha.-Tocopherol acetate', '(+)-.alpha.-Tocopheryl acetate', 'DTXCID60196594', 'a-tocopherol acetate', '(R,R,R)-.alpha.-Tocopheryl acetate', 'DL-alpha-Tocopherylacetate (Vitamin E acetate) 10 microg/mL in Acetonitrile', '(R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl acetate', 'EINECS 231-710-0', '(+)-|A-Tocopherol acetate', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (2R-(2R*(4R*,8R*)))-', 'Tocopheryl acetate,alpha', 'Vitamin E Acetate (D-form)', 'Tocopheryl acetate, D-alpha-', 'Alpha Tocopheryl Acetate', 'D-ALPHA TOCOFERIL ACETATE (MART.)', 'D-ALPHA TOCOFERIL ACETATE [MART.]', 'UNII-9E8X80D2L0', 'BRN 0097512', ""(2R,4'R,8'R)-.alpha.-Tocopheryl acetate"", '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, acetate, (2R)-rel-', 'Tocopherolacetate, alpha-', '54-22-8', 'Tocopherol acetate [JAN]', 'Tocopherol acetate (JP17)', 'CHEMBL1047', 'SCHEMBL22298', 'MLS001335985', 'MLS001335986', 'DL-ALPHA-TOCOPHEROLACETATE', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate #', 'EC 231-710-0', 'HMS2230C20', ""(2R,4'R,8'R)-alpha-Tocopherol acetate"", '[2R-[2R*(4R,8R*)]]-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol acetate', '5-17-04-00169 (Beilstein Handbook Reference)', 'Acetate, Tocopherol', 'Tox21_111491', 'Tox21_111564', 'Tox21_113467', 'Tox21_303444', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate', 'AKOS025117621', 'Tox21_113467_1', 'D--Tocopherol acetate', '.ALPHA.-TOCOPHEROL ACETATE, D-', 'CAS-58-95-7', 'NCGC00095255-08', 'NCGC00166253-01', 'NCGC00257504-01', 'AS-13784', 'alpha Tocopherol Acetate', 'd alpha Tocopheryl Acetate', 'DL-alpha-Tocopherol acetate, >=96% (HPLC)', 'DL-alpha-Tocopherol acetate, 50% powder form', '6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate', 'D01735', 'DL-alpha-Tocopherol acetate, analytical standard', 'DL-alpha-Tocopherol acetate, EP/USP/FCC grade', '[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] acetate', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-b- enzopyran-6-ol, acetate', 'Q-201933', 'Vitamin E acetate (unlabeled)', 'W-109259', 'VITAMIN E ALPHA ACETATE', 'ECA8C22F-B5D3-4B88-A9B7-AF6C600001BB', '(+)- alpha -Tocopherol acetate', 'DL-alpha-Tocopherol acetate, tested according to Ph.Eur.', 'TOCOPHERYL ACETATE,D-ALPHA', 'HY-B1278', 'TOCOPHERYL ACETATE [WHO-DD]', 'Vitamin E acetate, unspecified form', 'TOCOPHERYL ACETATE, alpha, D-', 's3681', 'Vitamin E (alpha tocopherol acetate)', 'Alpha Tocopheryl Acetate, United States Pharmacopeia (USP) Reference Standard', 'alpha-Tocopherol acetate, European Pharmacopoeia (EP) Reference Standard', 'DL-alpha-Tocopherol acetate, certified reference material, TraceCERT(R)', 'CCG-269474', 'DB14002', '(+)-alpha-Tocopherol acetate, BioReagent, suitable for insect cell culture, ~1360 IU/g', '.ALPHA.-TOCOPHEROL ACETATE. D-', 'Tocopheryl Acetate, a, Pharmaceutical Secondary Standard; Certified Reference Material', '.ALPHA.-TOCOPHEROL ACETATE [MI]', 'TOCOPHERYL ACETATE, .ALPHA., D-', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate', 'all-rac-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate', 'All-rac-alpha-tocopheryl acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'ALPHA TOCOPHERYL ACETATE (USP-RS)', 'RRR-ALPHA-TOCOPHERYL ACETATE [FCC]', 'TOCOPHERYL ACETATE,D-ALPHA [VANDF]', 'CS-0013056', 'NS00002261', 'T2322', 'VITAMIN E (ALPHA-TOCOPHERYL ACETATE)', 'A11606', 'D70796', 'alpha-TOCOPHEROL ACETATE, UNSPECIFIED FORM', 'EN300-7398027', 'A865381', 'Q364160', 'Z2681891483', 'BioReagent, suitable for insect cell culture, ~1360 IU/g', 'Vitamin E acetate (dimethyl-13C2, acetyl-13C2, 99%; dimethyl-D6, 98%)', '(+)-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANOL ACETATE', '(2R-(2R*(4R*,8R*)))-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRI-DECYL)-2H-1-BENZOPYRAN-6-OL ACETATE', '2H-1-Benzopyran-6-ol,3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-,acetate, (2R)-', '7695-91-2', 'DL-alpha tocopheryl acetate', '(+-)-alpha-Tocopherol acetate', '.alpha.-Tocopherol acetate', 'CCRIS 6054', 'EINECS 257-757-7', 'C13202', 'C31H52O3', '1406-70-8', 'Copherol 12250', 'd-|ATocopheryl Acetate', 'O-Acetyl-|A-tocopherol', 'AC1L3BMH', 'vitamin E acetate, (2R-(2R*(4R*,8R*)))-isomer', 'DL-|A-Tocopheryl acetate', 'vitamin E acetate, ((2R*(4R*,8R*))-(+-))-isomer', 'AC1Q1PB2', '(+)-|A-Tocopheryl Acetate', 'all-rac-|A-Tocopheryl acetate', '(R,R,R)-|A-Tocopheryl Acetate', '(2R*(4R*,8R*))-(1)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate,(2R*(4R*,8R*))-(+-)-', 'ZINC4172337', 'LS-245', 'FT-0624407', ""(2R,4'R,8'R)-|A-Tocopherol Acetate"", ""(2R,4'R,8'R)-|A-Tocopheryl Acetate"", 'LS-39402', 'LS-53371', 'SC-16401', 'SC-18242', 'DSSTox_CID_1356', 'J10308', 'DSSTox_RID_76104', 'DSSTox_RID_78863', 'DSSTox_GSID_21356', 'DSSTox_GSID_31096', 'D-alpha-Tocopheryl acetate, 97%', 'MolPort-003-928-528', 'DL-alpha-Tocopheryl acetate, 98%', '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol acetate', '(+-)-alpha-Tocopherol Acetateacid ester', '(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol 6-Acetate', '[2R*(4R*,8R*)]-()-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate', '133-80-2', '2H-1-benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate,', '2H-1-Benzopyran-6-ol,3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-,6-acetate, (2R)-', 'AK176402', 'UNII-WR1WPI7EW8 component ZAKOWWREFLAJOT-CEFNRUSXSA-N', '12741-00-3', '1407-18-7', '26243-95-8', 'D-α-Tocopherol acetate', 'Vitamin E acetate', 'D-α-Tocopherol acetate', '58-95-7']"	472.391646	7.91630000000001	missing	mcebio	pluskal_mce_1D2_C11_id
CPJKKWDCUOOTEW-YJPXFSGGSA-N	CPJKKWDCUOOTEW	COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC)cc4)OCC23)c1	COc1c(O)ccc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2cc(OC)c(OC)cc2)c1	PHILLYGENIN	['PHILLYGENIN', '487-39-8', 'Sylvatesmin', 'Phillygenol', '(+)-SYLVATESMIN', 'Forsythigenol', 'Epipinoresinol methyl ether', '886IAL08GN', '4-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol', '4-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenol', 'UNII-886IAL08GN', '(+)-Phillygenin', 'PHILLYRIN AGLYCONE', 'Phillygenol; Epipinoresinol methyl ether; (+)-Phillygenin', 'MEGxp0_000876', 'CHEMBL2260010', 'SCHEMBL10052265', 'ACon1_001142', '(+)-MONOMETHYLPINORESINOL', 'DTXSID80197588', 'CPJKKWDCUOOTEW-YJPXFSGGSA-N', 'HY-N0483', 's9187', 'AKOS030524964', 'CCG-268325', 'CS-5705', 'NCGC00169636-01', 'AC-34423', 'AS-56623', '1ST156858', 'Q-100547', 'BRD-K69431605-001-01-7', 'Q27269895', 'PhillygeninForsythigenol; Phillygenol; Epipinoresinol methyl ether', 'PHENOL, 4-((1S,3AR,4R,6AR)-4-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-METHOXY-', 'Phenol, 4-(4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxy-, (1S-(1alpha,3aalpha,4beta,6aalpha))-', 'MFCD01075148', 'PHILLYGENIN', 'Phillygenin', '487-39-8']	372.157288	1.5341399999999994	missing	mcebio	pluskal_mce_1D2_C11_id
MITRKIWBJVJRAM-UHFFFAOYSA-N	MITRKIWBJVJRAM	O=C1CN(c2c(Cl)c(=O)[nH]nc2)CCN1Cc1ccccc1C(F)(F)F	O=C1CN(c2c(Cl)c(=O)[nH]nc2)CCN1Cc1ccccc1C(F)(F)F	GFB-8438	['GFB-8438', '2304549-73-1', 'CHEMBL4530872', '4-Chloro-5-(3-oxo-4-(2-(trifluoromethyl)benzyl)piperazin-1-yl)pyridazin-3(2H)-one', '5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one', '5-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one', 'SCHEMBL20818043', 'GTPL12527', 'GFB8438', 'MITRKIWBJVJRAM-UHFFFAOYSA-N', 'EX-A5331', 'BDBM50529421', 'GFB-8438?', 'AKOS040733250', 'AS-78734', 'HY-133012', 'CS-0109395', 'S0750', 'D81506', '4-chloro-5-(3-oxo-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)-2H-pyridazin-3-one', 'S9Q', 'GFB-8438', 'GFB-8438', '2304549-73-1']	386.075738	2.7007600000000007	missing	mcebio	pluskal_mce_1D2_C11_id
KKZJGLLVHKMTCM-UHFFFAOYSA-N	KKZJGLLVHKMTCM	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12	mitoxantrone	['mitoxantrone', '65271-80-9', 'Mitozantrone', 'Mitoxanthrone', 'Mitoxantron', 'DHAQ', 'Mitoxantrona', 'Mitoxantronum', 'Misostol', 'Mitoxantrone [INN]', 'Mitoxantronum [INN-Latin]', 'Mitoxantrona [INN-Spanish]', 'CCRIS 7604', 'NSC 279836', 'NSC-279836', 'UNII-BZ114NVM5P', 'DHAD', 'BZ114NVM5P', 'NSC279836', '1,4-Bis(2-(2-hydroxyethylamino)ethyl)amino)-5,8-dihydroxyanthraquinone', '1,4-Dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione', 'BRN 2795126', 'Mitoxantrone (INN)', 'Mitoxantrone free base', 'CHEBI:50729', '5,8-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-1,4-dihydroxyanthraquinone', '1,4-Dihydroxy-5,8-bis(2-((2-hydroxyethyl)amino)ethylamino)-9,10-anthracenedione', '1,4-Dihydroxy-5,8-bis(5-hydroxy-3-azapentylamino)anthrachinon', '1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione', '1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-', 'MLS002703044', 'DTXSID4046947', '65271-80-9 (free base)', 'MFCD00242942', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione', 'ANTHRAQUINONE, 5,8-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-1,4-DIHYDROXY-', '1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione', 'NSC299195', 'NSC301739', 'MITOXANTRONE (IARC)', 'MITOXANTRONE [IARC]', 'Mitoxantronum (INN-Latin)', 'Mitoxantrona (INN-Spanish)', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione', 'MIX', 'MLS001333711', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-', 'Misostol (TN)', 'NCGC00015693-02', 'Mitoxantrone (free base)', 'SMR000058480', 'Mitoxantrone [INN:BAN]', 'CAS-70476-82-3', 'DHAQ (*Diacetate salt*)', 'SR-01000076001', 'Mitoxantrone base', '2fum', '1,4-DIHYDROXY-5,8-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-9,10-ANTHRACENEDIONE', '1,4-dihydroxy-5,8-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthracene-9,10-dione', 'Immunex (Salt/Mix)', 'dihydroxyanthracenedione', 'Spectrum_001655', 'CHEMBL58', 'Prestwick0_000385', 'Prestwick1_000385', 'Prestwick2_000385', 'Prestwick3_000385', 'Spectrum2_000908', 'Spectrum3_001590', 'Spectrum4_000866', 'Spectrum5_001205', 'Lopac-M-6545', 'MITOXANTRONE [MI]', 'cid_4212', 'Neuro_000153', 'SCHEMBL3000', 'MITOXANTRONE [VANDF]', 'BIDD:PXR0181', 'Lopac0_000779', 'BSPBio_000569', 'BSPBio_003160', 'KBioGR_001531', 'KBioSS_002135', 'DivK1c_000516', 'MITOXANTRONE [WHO-DD]', 'SPBio_000756', 'SPBio_002490', 'BPBio1_000627', 'GTPL7242', 'DTXCID2026947', 'BDBM67690', 'cid_5458171', 'KBio1_000516', 'KBio2_002135', 'KBio2_004703', 'KBio2_007271', 'KBio3_002660', 'L01DB07', 'NINDS_000516', 'HMS2090D05', 'HMS3655E20', 'KUC108634N', 'BCP02861', 'CCG-36371', 's1889', 'Mitoxantrone hydrochloride (Salt/Mix)', 'AKOS005564036', 'BCP9000931', 'DB01204', 'KSC-19-204', 'SDCCGSBI-0050757.P004', 'IDI1_000516', 'SMP2_000179', 'NCGC00015693-01', 'NCGC00015693-03', 'NCGC00015693-04', 'NCGC00015693-05', 'NCGC00015693-06', 'NCGC00015693-08', 'NCGC00015693-13', 'NCGC00015693-23', 'NCGC00162251-01', 'AS-35321', 'HY-13502', 'MITOXANTRONE, Mitoxantrone Hydrochloride, Mitoxantrone dihydrochloride, MITOXANTHRONE HYDROCHLORIDE', 'NCI60_002276', 'NCI60_002535', 'SMR001549953', 'SY226320', 'SBI-0050757.P003', 'AB00053716', 'M3133', 'NS00008439', 'SW196745-6', 'VU0244399-2', 'D08224', 'EN300-117257', 'AB00053716-18', 'AB00053716-19', 'AB00053716-22', 'AB00053716_23', 'AB00053716_24', 'Q239426', 'SR-01000076001-7', 'BRD-K21680192-001-01-5', 'BRD-K21680192-001-11-4', 'BRD-K21680192-300-05-2', 'BRD-K21680192-300-07-8', 'BRD-K21680192-300-09-4', 'BRD-K21680192-300-10-2', 'BRD-K21680192-300-12-8', '1,4-bis[2-(2-hydroxyethylamino)-ethylamino]-5,8-dihydroxyanthraquinone', '1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-dihydroxyanthraquinone', '1,4-dihydroxy-5,8-bis[[2-(2-hydroxyethylamino)ethyl]amino]anthraquinone', '9, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl] amino]-', '1,3-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9, 10-anthracenedione', '1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9, 10-anthroquinone', '1,4-Dihydroxy-5,8-bis-[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthraquinone', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;hydrochloride', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride', '1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;hydrochloride', 'MITOXANTRONE; 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE', 'Novantrone', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthra-9,10-quinone', 'STK631833', 'FT-0630752', 'FT-0672423', '1,4-Bis[[2-[(2-hydroxyethyl)amino]ethyl]imino]-1,4-dihydroanthracene-5,8,9,10-tetrol', '70476-82-3', 'Mitoxantrone (dihydrochloride)', 'Mitoxantrone hydrochloride', 'Mitoxantrone dihydrochloride', 'Mitoxantrone HCl', 'Novantron', 'Mitoxantrone 2HCl', 'CL-232315', 'NSC-301739', 'MITOXANTHRONE HYDROCHLORIDE', 'mitozantrone dihydrochloride', '1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione dihydrochloride', 'CL 232,315', 'U6USW86RD0', 'DTXSID0045173', 'CHEBI:50727', '1,4-dihydroxy-5,8-bis-[2-(2-hydroxyethylamino)ethylamino]anthraquinone 2hcl', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride', 'Immunex', '70476-82-3 (HCl)', '1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthraquinone dihydrochloride', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthraquinone dihydrochloride', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione dihydrochloride', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-, dihydrochloride', 'DTXCID8025173', 'Bisantrone', 'CCRIS 2592', 'HSDB 6543', 'Mitozantrone hydrochloride', 'EINECS 274-619-1', 'UNII-U6USW86RD0', 'NSC 301739', 'Onkotrone', 'Ralenova', 'Eslep', 'CL 232315', 'mitoxanthrone hcl', 'Mitoxantrone Dihcl', 'Novantron (TN)', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione dihydrochloride', 'Prestwick_571', 'MFCD00242943', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione hydrochloride', 'Mitoxantrone hydrochloride [USAN:USP:JAN]', 'SCHEMBL3928', 'SPECTRUM1503278', 'MITOXANTRONEHYDROCHLORIDE', 'CHEMBL1417019', 'HMS1569M11', 'HMS1922O21', 'BCP23424', 'dhaq dihydrochloride 65271-80-9', 'Tox21_110197', 'Tox21_500779', 'CCG-39938', 'HY-13502A', 's2485', 'Mitoxantrone hydrochloride (JAN/USP)', 'AKOS015895228', 'Tox21_110197_1', 'AC-1591', 'BCP9000932', 'LP00779', '1,4-Dihydroxy-5,8-bis-[2-(2-hydroxyethylamino)ethylamino]anthraquinone dihydrochloride', 'MITOXANTRONE HYDROCHLORIDE [JAN]', 'MITOXANTRONE DIHYDROCHLORIDE [MI]', 'MITOXANTRONE HYDROCHLORIDE [HSDB]', 'MITOXANTRONE HYDROCHLORIDE [USAN]', 'NCGC00015693-09', 'NCGC00094116-01', 'NCGC00094116-02', 'NCGC00094116-03', 'NCGC00094116-04', 'NCGC00261464-01', 'AS-13162', 'MITOXANTRONE HYDROCHLORIDE [MART.]', 'MITOXANTRONE HYDROCHLORIDE [VANDF]', 'BCP0726000265', 'MITOXANTRONE HYDROCHLORIDE [USP-RS]', 'MITOXANTRONE HYDROCHLORIDE [WHO-DD]', 'DB-055419', 'EU-0100779', 'M3110', 'SW196745-5', 'Mitoxantrone dihydrochloride, >=97% (HPLC)', 'D02166', 'EN300-268139', 'M 6545', 'MITOXANTRONE HYDROCHLORIDE [EP IMPURITY]', 'MITOXANTRONE HYDROCHLORIDE [ORANGE BOOK]', 'MITOXANTRONE HYDROCHLORIDE [EP MONOGRAPH]', 'MITOXANTRONE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000076001-1', 'SR-01000076001-8', 'W-104553', 'Q27122209', 'Z2569867923', 'Mitoxantrone dihydrochloride pound>>Mitozantrone dihydrochloride', 'Mitoxantrone hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1,4-dihydroxy-5,8-bis-[[2-(2-hydroxyethylamino)ethyl]amino]-anthraquinone dihydrochloride', '1,4-Dihydroxy-5,8-bis-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone dihydrochloride', '1,4-dihydroxy-5,8-bis-[2-(2-hydroxyethylamino)ethylamino]anthraquinonedihydrochloride', '1,4-dihydroxy-5,8-bis[[2-(2-hydroxyethylamino)ethyl]amino]anthraquinone dihydrochloride', 'Mitoxantrone hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione dihydrochloride', '1,4-dihydroxy-5,8-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione dihydrochloride', 'mitoxantrone', 'Mitoxantrone (dihydrochloride)', '70476-82-3']	444.200885	-2.044079999999996	positive	mcebio	pluskal_mce_1D2_C11_id
AIONOLUJZLIMTK-AWEZNQCLSA-N	AIONOLUJZLIMTK	COc1c(O)cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1	COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1	hesperetin	"['hesperetin', 'Hesperitin', '520-33-2', ""3',5,7-Trihydroxy-4'-methoxyflavanone"", '(-)-hesperetin', '(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one', 'YSO2', '41001-90-5', ""5,7,3'-Trihydroxy-4'-methoxyflavanone"", ""Cyanidanon 4'-methyl ether 1626"", 'NSC 57654', 'Prestwick_908', '(-)-(S)-hesperetin', '(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one', 'NSC-57654', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-', ""Eriodictyol 4'-monomethyl ether"", 'CHEBI:28230', 'Q9Q3D557F1', '(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one', 'MFCD00075646', '(2S)-hesperetin', '(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one', '(2s)-5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dihydro-4h-1-Benzopyran-4-One', '4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-', 'EINECS 208-290-2', 'Hesperitine', 'UNII-Q9Q3D557F1', '(S)-Hesperetin', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-', '(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one (Hesperetin)', '6JP', 'TNP00238', '(+-)-Hesperetin', '(S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone', ""4'-Methoxy-3',5,7-trihydroxyflavanone"", 'Spectrum_000181', 'HESPERETIN [MI]', '(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one', 'Prestwick0_000124', 'Prestwick1_000124', 'Prestwick2_000124', 'Prestwick3_000124', 'Spectrum2_001793', 'Spectrum3_001104', 'Spectrum4_001935', 'Spectrum5_000683', 'HESPERETIN [FHFI]', 'HESPERETIN [INCI]', '5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone', 'Oprea1_828704', 'SCHEMBL39833', 'BSPBio_000168', 'BSPBio_002808', 'KBioGR_002311', 'KBioSS_000661', 'SPECTRUM310012', ""Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN)"", 'MLS002154205', 'BIDD:ER0512', 'DivK1c_001039', 'SPBio_001745', 'SPBio_002107', 'BPBio1_000186', 'CHEMBL399121', 'DTXSID4022319', 'FEMA NO. 4313', 'BCBcMAP01_000087', 'BDBM23418', 'GTPL10953', 'HMS503O19', 'KBio1_001039', 'KBio2_000661', 'KBio2_003229', 'KBio2_005797', 'KBio3_002028', 'NINDS_001039', 'HMS1568I10', 'HMS2095I10', 'HMS2230M09', 'HMS3649H22', 'HMS3884N11', 'NP-13', '(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one', 'BCP28273', 'HY-N0168', 'BBL104011', 'CCG-38441', 'LMPK12140003', 's2308', 'STL557824', 'AKOS016339567', 'AC-7970', 'DB01094', 'KS-5307', 'SDCCGMLS-0066605.P001', 'IDI1_001039', 'SMP1_000148', 'NCGC00016482-01', 'NCGC00016482-02', 'NCGC00016482-03', 'NCGC00016482-04', 'NCGC00142415-01', 'NCGC00142415-02', '1ST40171', ""5,7, 3'-Trihydroxy-4'-methoxyflavanone"", 'CAS-520-33-2', 'SMR001233491', ""Flavanone, 3',5,7-trihydroxy-4'-methoxy-"", 'H0721', 'Hesperitin; Hesperin; YSO2; Prestwick_908', 'NS00014845', 'SW197026-2', 'C01709', 'H10029', 'A828900', 'Discontinued. Please see H289480 or H289501', 'Q411310', 'SR-01000946723', 'SR-01000946723-1', 'BRD-K30553453-001-05-8', 'BRD-K30553453-001-08-2', ""Flavanone, 3',5, 7-trihydroxy-4'-methoxy- (VAN)"", ""Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) (8CI)"", '(S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one;Hesperetin', '(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one', '2,3-DIHYDRO-5,7-DIHYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', '(+/-)-Hesperetin', 'hesperetin', 'Hesperetin', '520-33-2']"	302.079038	0.0970299999999999	negative	mcebio	pluskal_mce_1D2_C11_id
GWWLWDURRGNSRS-UHFFFAOYSA-N	GWWLWDURRGNSRS	CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12	CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12	Melitracen	['Melitracen', '5118-29-6', 'Melitracen [INN]', 'Adelax', 'Melitracene', 'Dixeran', '1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-', 'Q7T0Y1109Z', 'Melitracen (INN)', 'Thymeol', 'Trausabun', '3-(10,10-dimethylanthracen-9(10H)-ylidene)-N,N-dimethylpropan-1-amine', 'Melitraceno', 'Melitracenum', 'Melitracene [INN-French]', 'Melitracenum [INN-Latin]', 'Melitraceno [INN-Spanish]', '1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl- (9CI)', 'NSC78229', 'NCGC00181088-01', 'EINECS 225-858-5', 'BRN 1980107', 'UNII-Q7T0Y1109Z', 'U-24973', 'Adelax (TN)', 'MELITRACEN [MI]', '3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine', 'Thymeo (*hydrochloride*)', 'N,N,10,10-Tetramethyl-delta(sup 9(10),gamma)-anthracenepropylamine', '9-(3-Dimetilaminopropyliden)-10,10-dimetil-9,10-diidroanthracene [Italian]', 'MELITRACEN [WHO-DD]', 'NCIOpen2_008949', 'SCHEMBL48975', 'Melitracene (*hydrochloride*)', 'N 7001 (*Hydrochloride*)', 'CHEMBL110094', 'DTXSID4048274', 'U 24973 (*Hydrochloride*)', 'CHEBI:135214', 'GWWLWDURRGNSRS-UHFFFAOYSA-N', 'BDBM112783', 'U-24,973A (*Hydrochloride*)', 'AMY32528', '9-(3-Dimetilaminopropyliden)-10,10-dimetil-9,10-diidroanthracene', 'Melitracen (USAN)(*hydrochloride*)', '3-(10,10-Dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-1-propanamine', 'AKOS025311490', 'delta-(sup 9(10),gamma)-Anthracenepropylamine, N,N,10,10-tetramethyl-', 'DB13384', 'US8629135, SW-14', 'HY-121778', 'CS-0083286', 'NS00007601', 'D08171', 'A855294', 'Q411251', '3-(10,10-dimethyl-9-anthrylidene)-N,N-dimethyl-propan-1-amine', '[3-(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)propyl]dimethylamine', 'N-(3-(10,10-Dimethyl-9(10H)-anthracenylidene)propyl)-N,N-dimethylamine', '.delta.(sup9(10H)),.gamma.-anthracenepropylamine, N,N,10, 10-tetramethyl-, hydrochloride', '.DELTA.9(10H), .gamma.-Anthracenepropylamine, N,N,10,10-tetramethyl-, hydrochloride', '{9-[(3-Dimethylamino)propylidene]-10,10-dimethyl-9,} 10-dihydroanthracene hydrochloride', '1-Propanamine, 3-(10, 10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-', '1-Propanamine, 3-(10, 10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride', 'N,N,10, 10-Tetramethyl-.delta.(sup9(10H)),.gamma.-anthracenepropylamine hydrochloride', 'N,N,10, 10-Tetramethyl-.DELTA.9(10H), .gamma.-anthracenepropylamine hydrochloride', 'N,N,10,10-Tetramethyl-.delta.9(10H), .gamma.-anthracenepropylamine, hydrochloride', '10563-70-9', 'Melitracen (hydrochloride)', 'MELITRACEN HYDROCHLORIDE', 'Melitracen HCl', 'Melitracene hydrochloride', 'Thymeol hydrochloride', 'N 7001', 'U-24973A', 'U-24,973A', 'NSC-78229', '3-(10,10-dimethylanthracen-9(10H)-ylidene)-N,N-dimethylpropan-1-amine hydrochloride', 'J3448GKP5W', 'DTXSID7046835', 'Dixeran; Melixeran; U 24973A', '3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride', '1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride', 'U 24973A', 'U 24,973A', 'Melixeran', 'EINECS 234-150-5', 'Melitracen hydrochloride [USAN:JAN]', 'NSC 78229', 'UNII-J3448GKP5W', 'Melitracenhydrochlorid', '9-(3-Dimethylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracene hydrochloride', 'N,N,10,10-Tetramethyl-delta(sup 9(10H),gamma)-anthracenepropylamine hydrochloride', 'MLS006010112', 'SCHEMBL121493', 'CHEMBL2107109', 'DTXCID5026835', 'CHEBI:31815', 'GLXC-25563', 'AMY39048', 'BCP08051', 'Tox21_112705', 'Melitracen hydrochloride (JAN/USAN)', 'MELITRACEN HYDROCHLORIDE [MI]', 'MFCD00242905', 's5034', 'MELITRACEN HYDROCHLORIDE [JAN]', '3-(10,10-Dimethyl-9(10H)-anthrylidene)-N,N-dimethylpropylamine hydrochloride', 'AKOS025401530', 'AC-2137', 'CCG-267785', 'DS-3284', 'MELITRACEN HYDROCHLORIDE [USAN]', '3-(10,10-Dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-1-propanamine Hydrochloride', '3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine,hydrochloride', 'delta(sup 9(10H)),gamma-Anthracenepropylamine, N,N,10,10-tetramethyl-, hydrochloride', 'delta9(10H),gamma-Anthracenepropylamine, N,N,10,10-tetramethyl-, hydrochloride', 'MELITRACEN HYDROCHLORIDE [MART.]', 'MELITRACEN HYDROCHLORIDE [WHO-DD]', '111GE007', 'SMR002529583', 'CAS-10563-70-9', 'HY-108256', 'CS-0027821', 'FT-0645366', 'C71226', 'D01110', 'A801287', 'U 24973', 'J-001464', 'J-521684', 'WLN: L C666 BY IHJ BU3N1&1 I1 I1 &GH', 'Q27281114', '.DELTA.9(10H), N,N,10,10-tetramethyl-, hydrochloride', '.delta.(sup9(10H)), N,N,10,10-tetramethyl-, hydrochloride', '9-[(3-Dimethylamino)propylidene]-10,10-dihydroanthracene hydrochloride', '1-Propanamine,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride', '9-(3-Dimethylaminopropylidene)-10,10-dimethyl -9,10-dihydroanthracene Hydrochloride', 'N,10,10-Tetramethyl-.delta.(sup9(10H)),.gamma.-anthracenepropylamine hydrochloride', 'N,10,10-Tetramethyl-.DELTA.9(10H), .gamma.-anthracenepropylamine hydrochloride', 'N,10,10-Tetramethyl-.delta.9(10H),.gamma.-anthracenepropylamine, hydrochloride', '3-(10,10-dimethyl-9-anthrylidene)-N,N-dimethyl-propan-1-amine; hydron; chloride;Melitracen hydrochloride', 'N,N,10,10-TETRAMETHYL-.DELTA.(SUP 9(10H))(SUP ,.GAMMA.)-ANTHRACENEPROPYLAMINE HYDROCHLORIDE', 'N,N,10,10-TETRAMETHYL-.DELTA.(SUP 9(10H),.GAMMA.)-ANTHRACENEPROPYLAMINE HYDROCHLORIDE', 'Melitracen', 'Melitracen (hydrochloride)', '10563-70-9']	291.1987	4.490460000000004	positive	mcebio	pluskal_mce_1D2_C12_id
RRELLHHWESTKAK-UHFFFAOYSA-N	RRELLHHWESTKAK	Cc1ccc(-n2cc3c(C)nn(CCCC(=O)NCCc4ccc(F)cc4)c(=O)c3n2)cc1	Cc1ccc(-n2cc3c(C)nn(CCCC(=O)NCCc4ccc(F)cc4)c(=O)c3n2)cc1	K-Ras-PDEdelta-IN-1	['K-Ras-PDEdelta-IN-1', '1841464-21-8', 'K-Ras-PDE|A-IN-1', 'N-(4-Fluorophenethyl)-4-(4-methyl-7-oxo-2-(p-tolyl)-2H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)butanamide', 'N-[2-(4-fluorophenyl)ethyl]-4-[4-methyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide', 'PDEdelta-IN-99', 'K-Ras-PDEo-IN-1', 'K-Ras-PDE??-IN-1', 'SCHEMBL17344047', 'EX-A4631', 'AKOS040759481', 'BS-46280', 'HY-115555', 'CS-0087710', 'E73467', 'K-Ras-PDEδ-IN-1', 'K-Ras-PDEdelta-IN-1', 'K-Ras-PDEδ-IN-1', '1841464-21-8']	447.207053	3.594570000000002	positive	mcebio	pluskal_mce_1D2_C12_id
BSHWLCACYCVCJE-UHFFFAOYSA-N	BSHWLCACYCVCJE	CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1	CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1	Eprazinone	['Eprazinone', '10402-90-1', '3-(4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl)-2-methyl-1-phenylpropan-1-one', 'Eprazinonum', 'Eprazinona', '3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one', '1-(2-Phenyl-2-ethoxyethyl)-4-(2-benzyloxypropyl)piperazine', '3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenone', '883YNL63WU', 'CHEBI:82716', 'Eprazinone (INN)', '3-(4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl)-2-methyl-1-phenyl-1-propanone', 'EPRAZINONE [INN]', '1-Propanone, 3-(4-(2-ethoxy-2-phenylethyl)-1-piperazinyl)-2-methyl-1-phenyl-', '1-Propanone, 3-[4-(2-ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-', 'Eprazinone [INN:DCF]', '3-(4-(.beta.-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenone', 'Eprazinonum [INN-Latin]', 'Eprazinona [INN-Spanish]', '3-[4-(2-ethoxy-2-phenyl-ethyl)piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one;3-[4-(2-ethoxy-2-phenyl-ethyl)piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one', 'NCGC00167445-01', 'EINECS 233-873-3', 'BRN 0844684', 'UNII-883YNL63WU', 'Eprazinon', 'EPRAZINONE [MI]', '1-(2-PHENYL-2-ETHOXY)ETHYL-4-(2-BENZOYL)PROPYLPIPERAZINE', 'EPRAZINONE [WHO-DD]', 'SCHEMBL20156', '5-23-02-00216 (Beilstein Handbook Reference)', 'CHEMBL1885437', 'DTXSID1048336', 'Propiophenone, 2-(4-(beta-ethoxyphenethyl)-1-piperazinyl)methyl-', 'MFCD00866843', 'AKOS005066066', 'DB08990', 'NCGC00167445-03', 'AS-73208', 'NS00010370', 'D07902', 'F15043', 'AB01565801_02', 'A851213', 'Q389207', 'SR-01000945262', 'J-001095', 'SR-01000945262-1', 'Propiophenone, 2-(4-(.beta.-ethoxyphenethyl)-1-piperazinyl)methyl-', '3-[4-(.beta.-Ethoxyphenylethyl)-1-piperazinyl]-2-methylpropiophenone', '3-(4-(1-phenylethoxy)-3-ethylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one', '3-[4-(2-ethoxy-2-phenyl-ethyl)piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one', '3-[4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-1-propanone, AldrichCPR', '3-[4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-1-propanone, dihydrochloride', 'DB-040504', 'FT-0630382', '10402-53-6', 'Eprazinone (dihydrochloride)', 'EPRAZINONE DIHYDROCHLORIDE', 'eprazinone hydrochloride', '3-(4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl)-2-methyl-1-phenylpropan-1-one dihydrochloride', 'Eftapan', 'Resplen', 'Mucitux', 'Eprazinone HCl', 'Eprazinone 2HCl', 'NSC 317935', 'Eprazinone hydrochloride [JAN]', 'DTXSID1046631', 'CHEBI:31551', '394X1L8I9Y', '1-(2-Benzoylpropyl)-2-(2-ethoxy-2-phenylethyl)piperazine dihydrochloride', '1-(2-Phenyl-2-ethoxy)ethyl-4-(2-benzyloxy)propylpiperazine dihydrochloride', '2-(4-(beta-Ethoxyphenethyl)-1-piperazinylmethyl)propiophenone dihydrochloride', 'C24H34Cl2N2O2', 'Eprazinone hydrochloride (JAN)', 'DTXCID9026631', '3-(4-(2-ETHOXY-2-PHENYLETHYL)PIPERAZIN-1-YL)-2-METHYL-1-PHENYLPROPAN-1-ONE 2HCL', '3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one dihydrochloride', 'CAS-10402-53-6', 'NSC-317935', 'EINECS 233-872-8', '746 CE', 'UNII-394X1L8I9Y', 'Eprazinone diHCl', 'Resplen (TN)', 'Eprazinonedihydrochloride', '1-Propanone, 3-(4-(2-ethoxy-2-phenylethyl)-1-piperazinyl)-2-methyl-1-phenyl-, dihydrochloride', '3-(4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl)-2-methyl-1-phenyl-1-propanone dihydrochloride', '3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methyl-1-propiophenone dihydrochloride', 'CHEMBL2359721', 'SCHEMBL21807703', 'HY-B2078A', 'BCP13485', 'Tox21_112449', 'MFCD01695215', 's4137', 'AKOS016008437', 'Tox21_112449_1', 'AC-8087', 'CCG-269264', 'DS-3924', 'EPRAZINONE DIHYDROCHLORIDE [MI]', '3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenone dihydrochloride', 'EPRAZINONE HYDROCHLORIDE [MART.]', 'Propiophenone, 2-(4-(beta-ethoxyphenethyl)-1-piperazinyl)methyl-, dihydrochloride', 'EPRAZINONE HYDROCHLORIDE [WHO-DD]', 'NCGC00167445-02', 'CS-0019683', 'D01106', 'A896306', 'Q27104199', '1-(2-ethoxy-2-phenylethyl)-4-(2-methyl-3-oxo-3-phenylpropyl)piperazinediium dichloride', '3-(4-(.BETA.-ETHOXYPHENETHYL)PIPERAZIN-1-YL)-2-METHYLPROPIOPHENONE DIHYDROCHLORIDE', '1-(2-Benzoylpropyl)-4-(2-ethoxy-2-phenylethyl)piperazine dihydrochloride; 3-[4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one dihydrochloride;Eprazinone 2HCl', 'Eprazinone', 'Eprazinone (dihydrochloride)', '10402-53-6']	380.246378	3.791380000000003	positive	mcebio	pluskal_mce_1D2_C12_id
DDUHZTYCFQRHIY-RBHXEPJQSA-N	DDUHZTYCFQRHIY	COC1=CC(=O)CC(C)C12Oc1c(C2=O)c(OC)cc(OC)c1Cl	COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(C2=O)c(OC)cc(OC)c1Cl	griseofulvin	"['griseofulvin', '126-07-8', 'Amudane', '(+)-Griseofulvin', 'Griseofulvinum', 'Grisactin', 'Grifulvin', 'Grisefuline', 'Griseofulvina', 'Grisofulvin', 'Grizeofulvin', 'Spirofulvin', 'Grisovin', 'Lamoryl', 'Likuden', 'Fulcin', 'Grysio', 'Curling factor', 'Fulvicin', 'Griseofulvine', 'Poncyl', 'Delmofulvina', 'Fulvinil', 'Fulvistatin', 'Fungivin', 'Gresfeed', 'Grifulin', 'Griscofulvin', 'Griseomix', 'Guservin', 'Murfulvin', 'Fulcine', 'Fulvina', 'Greosin', 'Biogrisin-FP', 'Neo-Fulcin', 'Fulvican grisactin', 'Griseofulvin forte', 'Griseofulvin-forte', 'Fulvicin-P/G', 'Xuanjing', 'Grisactin V', 'Fulvidex (Veterinary)', 'Griseofulvine [INN-French]', 'Griseofulvinum [INN-Latin]', 'Griseofulvina [INN-Spanish]', 'Gricin', 'Griseo', 'GRISEOFULVIN, MICROCRYSTALLINE', 'Fulvidex', 'USAF SC-2', 'Griseofulvin microsize', 'Grisetin', 'Caswell No. 471B', 'Fulvicin-U/F', 'GRISEOFULVIN, ULTRAMICROCRYSTALLINE', 'CCRIS 320', 'HSDB 1722', 'fulvicin UF', 'EINECS 204-767-4', 'UNII-32HRV3E3D5', 'MFCD00082343', 'NSC 34533', 'EPA Pesticide Chemical Code 471400', 'NSC-755822', 'BRN 0095226', '32HRV3E3D5', 'DTXSID8020674', 'Grisovin FP', 'CHEBI:27779', 'AI3-51015', 'Griseofulvin permeability diameter', 'Griseofulvin (Standard)', 'GRISEOFULVIN, ULTRAMICROSIZE', 'NSC-34533', ""Spiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (1'S-trans)-"", ""7-Chloro-4,6,2'-trimethoxy-6'-methylgris-2'-en-3,4'-dione"", 'Grisactin Ultra', 'DTXCID20674', 'Fulvicin P/G', ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione"", 'Griseofulvin [USP:INN:BAN:JAN]', '5-18-05-00150 (Beilstein Handbook Reference)', ""7-Chloro-2',4,6-trimethoxy-6'beta-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione"", ""7-Chloro-4,6-dimethoxycoumaran-3-one-2-spiro-1'-(2'-methoxy-6'-methylcyclohex-2'-en-4'-one)"", ""(1'S,6'R)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione"", ""(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione"", ""(2S-trans)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione"", ""Spiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (2S-trans)-"", 'NCGC00091120-01', 'Griseofulvin (USP:INN)', 'Griseofulvin [USP:INN]', 'GRISEOFULVIN (IARC)', 'GRISEOFULVIN [IARC]', 'Griseofulvine (INN-French)', 'Griseofulvinum (INN-Latin)', 'Epigriseofulvin', 'Griseofulvina (INN-Spanish)', 'GRISEOFULVIN (MART.)', 'GRISEOFULVIN [MART.]', ""(1'S-trans)- 7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-cyclohex-2'-ene)-3,4'-dione"", ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione"", ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione"", 'ULTRAGRIS-165', 'ULTRAGRIS-330', 'GRISEOFULVIN (USP-RS)', 'GRISEOFULVIN [USP-RS]', 'Fulvicin Bolus', 'Fulvicin-U/F (Veterinary)', 'Fulvicin Bolus (Veterinary)', 'FULVICIN P/G 165', 'FULVICIN P/G 330', 'GRISEOFULVIN (EP MONOGRAPH)', 'Griseofulvin (USP:INN:BAN:JAN)', 'GRISEOFULVIN [EP MONOGRAPH]', 'GRISEOFULVIN (USP MONOGRAPH)', 'GRISEOFULVIN [USP MONOGRAPH]', 'Griseofulvin, (+)-', ""(1'S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione"", 'GRE', 'SMR000718755', ""Spiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (1'S,6'R)-"", 'GRISEOFULVIN PERMEABILITY DIAMETER (USP-RS)', 'GRISEOFULVIN PERMEABILITY DIAMETER [USP-RS]', 'SR-05000001535', 'GRISEOFULVIN POWDER', 'Griseofulvin and Alpha-IFN', 'Griseoflulvin', 'GRISEOFULVIN, MICROSIZE', 'Griseofulvin,(S)', ""(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione"", ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro(1-benzofuran-2,1'-cyclohex(2)ene)-3,4'-dione"", 'Prestwick_247', 'Grysio (Microsize)', 'Grisactin V (TN)', 'Gris-peg (TN)', 'IDIFULVIN', 'Fulvicin U/F Powder', 'Griseofulvin,microsize', 'Fulvicin U/F Tablets', 'Spectrum_000816', 'CPD000718755', 'SpecPlus_000336', 'Griseofulvin (microsize)', 'Griseofulviin (microsize)', 'Prestwick3_000226', 'Spectrum2_000213', 'Spectrum3_000161', 'Spectrum4_000927', 'Spectrum5_000648', 'GRISEOFULVIN [MI]', 'Ultramicrosize Griseofulvin', 'GRISEOFULVIN [INN]', 'GRISEOFULVIN [JAN]', 'CHEMBL562', 'GRISEOFULVIN [HSDB]', 'Griseofulvin Oral Suspension', 'GRISEOFULVIN [VANDF]', 'SCHEMBL21988', 'Amudane, Fulvicin, Grisactin', 'BSPBio_000271', 'BSPBio_001621', 'KBioGR_001454', 'KBioSS_001296', 'SPECTRUM200046', 'MLS001304062', 'MLS002152905', 'MLS002154239', 'BIDD:GT0024', 'DivK1c_000154', 'DivK1c_006432', 'GRISEOFULVIN [WHO-DD]', 'GRISEOFULVIN [WHO-IP]', 'Fulvicin U/F Bolus Veterinary', 'Griseofulvin (JAN/USP/INN)', 'SPBio_000225', 'BPBio1_000299', 'MEGxm0_000184', 'ACon0_000953', 'ACon1_001843', 'BDBM31775', 'Fulvicin-U/F Powder and Tablets', 'HMS500H16', 'KBio1_000154', 'KBio1_001376', 'KBio2_001296', 'KBio2_003864', 'KBio2_006432', 'KBio3_001121', 'D01AA08', 'D01BA01', 'GRISEOFULVIN [GREEN BOOK]', 'NINDS_000154', 'GRISEOFULVIN [ORANGE BOOK]', 'HMS1923E09', 'HMS2091A03', 'HMS2095N13', 'HMS2235F13', 'HMS3259D05', 'HMS3712N13', 'Pharmakon1600-00200046', 'Ultramicrosize Griseofulvin Tablets', ""7-CHLORO-2',4,6-TRIMETHOXY-6'-METHYLSPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE"", ""7-CHLORO-2',4,6-TRIMETHOXY-6'.BETA.-METHYLSPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE"", 'Tox21_111087', 'Tox21_202235', 'Tox21_303005', 'CCG-38416', 'HY-17583R', 'LMPK13060001', 'NSC755822', 's4071', 'GRISEOFULVINUM [WHO-IP LATIN]', 'AKOS015896380', 'Tox21_111087_1', 'CS-3426', 'DB00400', 'NC00616', 'SDCCGMLS-0066450.P001', 'IDI1_000154', 'NCGC00091120-02', 'NCGC00091120-03', 'NCGC00091120-04', 'NCGC00091120-05', 'NCGC00091120-06', 'NCGC00091120-07', 'NCGC00091120-08', 'NCGC00091120-09', 'NCGC00091120-13', 'NCGC00256353-01', 'NCGC00259784-01', ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methylbenzofuran-2-spiro-1'-cyclohex-2'-ene-3,4'-dione"", 'AS-13736', 'BT164513', 'HY-17583', 'Griseofulvin 100 microg/mL in Acetonitrile', 'CS-0695022', 'G0384', 'NS00011725', 'EN300-52615', 'BIM-0051396.0001', 'C06686', 'D00209', 'AB00052005_07', 'Griseofulvin, VETRANAL(TM), analytical standard', 'Q416096', 'SR-01000837512', 'Griseofulvin, Antibiotic for Culture Media Use Only', 'Q-201178', 'SR-01000837512-2', 'SR-05000001535-1', 'SR-05000001535-3', 'SR-05000001535-4', 'BRD-K08273968-001-05-9', 'BRD-K08273968-001-09-1', 'BRD-K08273968-001-19-0', 'Z756424454', 'Griseofulvin, British Pharmacopoeia (BP) Reference Standard', 'Griseofulvin, from Penicillium griseofulvum, 97.0-102.0%', 'Griseofulvin, European Pharmacopoeia (EP) Reference Standard', ""(2S-TRANS)-7-CHLORO-2',4,6-TRIMETHOXY-6'-METHYLSPIRO"", 'Griseofulvin, United States Pharmacopeia (USP) Reference Standard', 'Griseofulvin Permeability Diameter, United States Pharmacopeia (USP) Reference Standard', 'Griseofulvin, Pharmaceutical Secondary Standard; Certified Reference Material', ""(1'S-trans)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-cyclohex-2'-ene)-3,4'-dione"", ""(2S)-trans-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2[3H],1'-[2]cyclohexene)-3,4'-dione"", ""(2S,6'R)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzo(b)furan-2(3H),1'-(cyclohex-2'-ene))-3,4'-dione"", '107912-37-8', ""7-CHLORO-2',4,6-TRIMETHOXY-6'-BETA-SPIRO(BENZOFURAN-2(3H), 1'-(2)CYCLOHEXENE-3,4'-DIONE"", ""7-Chloro-2',4,6-trimethoxy-6'-methylspiro[benzofuran-2(3H),1',- [2]cyclohexene]-3,4'-dione"", ""7-CHLORO-4,6-DIMETHOXYCOUMARAN-3-ONE-2-SPIRO-1'-(2'-MET HOXY-6'-METHYLCYCLOHEX-2'-EN-4'-ONE)"", ""7-CHLORO-4,6-DIMETHOXYCOUMARAN-3-ONE-2-SPIRO-1'-(2'-METHOXY)-6'-METHYLCYCLO-HEX-2'-EN-4'-ONE"", ""SPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE, 7 -CHLORO-2',4,6-TRIMETHOXY-6'-BETA-METHYL-"", ""SPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE, 7-CHLORO-2',4,6-TRIMETHOXY-6'BETA-METHYL-"", 'griseofulvin', 'Griseofulvin', '126-07-8']"	352.071366	1.36836	positive	mcebio	pluskal_mce_1D2_C12_id
XERATECPNBWJFP-UHFFFAOYSA-N	XERATECPNBWJFP	O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1	O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1	TH1834	['TH1834', '2108830-08-4', '2-[5-[4-[[2-Phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid', 'CHEMBL3775396', 'SCHEMBL21660524', 'EX-A6156', 'AKOS040757296', 'NCGC00386759-01', 'MS-30285', 'HY-123604', 'CS-0083818', 'G17398', '2108830-09-5', 'TH1834 (dihydrochloride)', 'TH1834 dihydrochloride', 'TH 1834', 'TH1834 HCl', 'EX-A6157', 'HY-123604A', 'MS-30921', 'CS-0087873', 'E99056', '2-(5-(4-((phenethyl(4-(4-(pyrrolidin-1-ylmethyl)phenoxy)butyl)amino)methyl)phenyl)-2H-tetrazol-2-yl)acetic acid dihydrochloride', '2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;dihydrochloride', 'TH1834', 'TH1834 (dihydrochloride)', '2108830-09-5']	568.316189	3.9178400000000018	negative	mcebio	pluskal_mce_1D2_C12_id
FYSAXYBPXKLMJO-IFECXJOTSA-N	FYSAXYBPXKLMJO	CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)OCC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Hederacolchiside A1	['Hederacolchiside A1', '106577-39-3', '(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'Raddeanoside R13', 'CHEMBL444941', 'DTXSID101315772', 'HY-N6950', 'AKOS040750430', 'MS-31671', 'CS-0027961', '(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-{[(2S,3R,4S,5S)-4-HYDROXY-5-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]OXY}-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID', 'Hederacolchiside A1', 'Hederacolchiside A1', '106577-39-3']	896.513336	2.3729000000000045	negative	mcebio	pluskal_mce_1D2_C12_id
QFJUYMMIBFBOJY-UXZRXANASA-N	QFJUYMMIBFBOJY	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1	CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1	Panaxatriol	['Panaxatriol', '32791-84-7', 'Panaxtriol', '9F5B25FDDG', '(3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol', '(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol', 'UNII-9F5B25FDDG', 'NSC-308880', '(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-PENTAMETHYL-17-((2R)-2,6,6-TRIMETHYLOXAN-2-YL)-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,6,12-TRIOL', 'NSC 308880', 'SCHEMBL467026', 'CHEMBL3391893', 'DTXSID60954454', 'CHEBI:169087', 'BDBM604162', 'HY-N0597', 'MFCD00210541', 's3847', 'US11660306, Example Panaxatriol', 'AKOS025311478', 'AC-8023', 'CCG-269510', 'CS-3847', '(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol', 'Q-100403', 'Q6635318', '(20R)-20,25-EPOXYDAMMARANE-3.BETA.,6.BETA.,12.BETA.-TRIOL', 'Dammarane-3,6,12-triol, 20,25-epoxy-, (3.beta.,6.beta.,12.beta.,20R)-', 'Panaxatriol', 'Panaxatriol', '32791-84-7']	476.38656	5.711800000000008	positive	mcebio	pluskal_mce_1D2_C12_id
OQFCHSFVWSLDAO-UHFFFAOYSA-N	OQFCHSFVWSLDAO	COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3CC(F)(F)F)ccc(N2CCN(C)CC2)c1	COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3CC(F)(F)F)ccc(N2CCN(C)CC2)c1	DCLK1-IN-1	['DCLK1-IN-1', '2222635-15-4', 'CHEMBL4639395', '2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', '2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one', '2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'SCHEMBL20094134', 'GTPL11114', 'OQFCHSFVWSLDAO-UHFFFAOYSA-N', 'BDBM50539944', 's8976', 'AKOS040759388', 'compound 4 [PMID: 32251410]', 'FMF-03-146-1', 'MS-29763', 'HY-135985', 'CS-0119107', 'G17218', 'A937264', '2-(2-Methoxy-4-(4-methylpiperazin-1-yl)phenylamino)-11-methyl-5-(2,2,2-trifluoroethyl)-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '5-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-methyl-9-(2,2,2-trifluoroethyl)-2,4,6,9-tetraazatricyclo[9.4.0.0(3),?]pentadeca-1(15),3,5,7,11,13-hexaen-10-one', 'XBD', 'DCLK1-IN-1', 'DCLK1-IN-1', '2222635-15-4']	527.225658	1.4702199999999996	positive	mcebio	pluskal_mce_1D2_C12_id
MWMPEAHGUXCSMY-UHFFFAOYSA-N	MWMPEAHGUXCSMY	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	PENTACOSANOIC ACID	['PENTACOSANOIC ACID', '506-38-7', 'Hyenic acid', 'n-Pentacosanoic acid', '4S768OX95G', 'NSC-89289', 'FA 25:0', 'C25:0', 'Hyenate', 'UNII-4S768OX95G', 'n-Pentacosanoate', 'pentacosanoic-acid', 'EINECS 208-036-0', 'NSC 89289', 'C24H49COOH', 'SCHEMBL2054087', 'CHEMBL4303190', 'DTXSID8075049', 'CHEBI:39420', 'NSC89289', 'LMFA01010025', 'MFCD00020551', 'AKOS015839858', 'AS-35339', 'P-NITROPHENYLPHOSPHATETRISBUFFERSALT', 'HY-124422', 'CS-0086444', 'NS00032105', 'P0882', '562AA15C-C8EA-4109-ABAF-D8CC68CCB7C8', 'Q4348644', 'PENTACOSANOIC ACID', 'Pentacosanoic acid', '506-38-7']	382.381081	9.063200000000004	missing	mcebio	pluskal_mce_1D2_C12_id
KLPWJLBORRMFGK-UHFFFAOYSA-N	KLPWJLBORRMFGK	CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2	CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2	MOLINDONE	['MOLINDONE', '7416-34-4', '(+-)-Molindone', 'Molindonum', 'Molindona', 'Molindonum [INN-Latin]', 'Molindona [INN-Spanish]', '3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one', '(+/-)-Molindone', 'HSDB 3131', 'UNII-RT3Y3QMF8N', 'RT3Y3QMF8N', '3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)indol-4(5H)-one', 'Molindone (INN)', 'SPN-810', 'Indol-4(5H)-one, 3-ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)-', '3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one', 'CHEMBL460', '3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-4H-indol-4-one', 'CHEBI:6965', 'DTXSID9023332', '4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-', 'MOLINDONE [INN]', 'Molindonum (INN-Latin)', 'Molindona (INN-Spanish)', 'Molindone [INN:BAN]', 'indol-4(5h)-one', 'MOLINDONE [MI]', 'MOLINDONE [HSDB]', 'Prestwick0_001035', 'Prestwick1_001035', 'Prestwick2_001035', 'Prestwick3_001035', 'MOLINDONE [VANDF]', 'MOLINDONE [WHO-DD]', 'Oprea1_038890', 'BSPBio_001249', 'GTPL207', 'SCHEMBL149233', 'SPBio_003100', 'BPBio1_001374', 'DTXCID603332', 'N05AE02', 'BDBM50130290', 'AKOS015899067', 'AC-7052', 'DB01618', 'SDCCGSBI-0633741.P001', '3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydro-4H-indol-4-one', 'NCGC00162218-01', 'NCGC00162218-02', 'NCGC00162218-03', 'NCGC00162218-11', 'TS-08153', 'HY-107434', 'AB00514709', 'CS-0028466', 'NS00010544', 'EN300-51101', 'C07230', 'D08226', 'AB00514709_07', 'L001248', 'Q593166', 'BRD-A65280694-003-03-8', 'Z802671522', '3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydro-4H-indol-4-one', '3-Ethyl-2-methyl-5-morpholin-4-ylmethyl-1,5,6,7-tetrahydro-indol-4-one', '3-ethyl-2-methyl-5-[(morpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indol-4-one', '3-Ethyl-2-methyl-5-morpholin-4-ylmethyl-1,5,6,7-tetrahydro-indol-4-one ( Molindone)', '3-Ethyl-2-methyl-6-(4-morpholinylmethyl)-1,5,6,7-tetrahydro-4H-indol-4-one #', 'Molindone/3-Ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one', '15622-65-8', 'Molindone (hydrochloride)', 'Molindone hydrochloride', 'Moban', 'Molindone HCl', 'EN-1733A', 'Lidone', '3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-4H-indol-4-one hydrochloride', '1DWS68PNE6', 'Indol-4(5H)-one, 3-ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)-, monohydrochloride', 'DTXSID5045417', '4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-, monohydrochloride', '3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)indol-4(5H)-one monohydrochloride', 'DTXCID3025417', 'SMR000499578', 'UNII-1DWS68PNE6', 'Molindone hydrochloride [USAN]', '3-Ethyl-2-Methyl-5-(4-Morpholin-4-Iumylmethyl)-1,5,6,7-Tetrahydroindol-4-One Chloride; 3-Ethyl-6,7-Dihydro-2-Methyl-5-(Morpholinomethyl)Indol-4(5H)-One Monohydrochloride; 3-Ethyl-6,7-Dihydro-2-Methyl-5-Morpholinomethylindol-4(5H)-One Hydrochloride;3-Ethyl', 'EN 1733A', 'Molindone hydrochloride [USAN:USP]', 'EN 1733 A', 'MFCD01718304', 'Molindonehydrochloride', 'Moban (TN)', 'NCGC00016717-01', 'CAS-15622-65-8', 'SCHEMBL41018', 'MLS001076677', 'MLS001333061', 'MLS001333062', 'MLS002222311', 'Molindone hydrochloride (USP)', 'CHEBI:6966', 'CHEMBL1200419', 'HMS1571O11', 'HMS3750C03', 'BCP09555', 'HY-B1017', 'Tox21_110579', 'Tox21_500665', 's5481', '3-Ethyl-6,7-dihydro-2-methyl-5-morpholinomethylindol-4(5H)-one hydrochloride', 'AKOS025401596', 'Tox21_110579_1', 'CCG-213599', 'CS-4531', 'LP00665', 'MOLINDONE HYDROCHLORIDE [MART.]', 'MOLINDONE HYDROCHLORIDE [VANDF]', 'NC00658', '3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one;hydrochloride', 'MOLINDONE HYDROCHLORIDE [USP-RS]', 'MOLINDONE HYDROCHLORIDE [WHO-DD]', 'NCGC00094027-01', 'NCGC00162218-05', 'NCGC00261350-01', 'AC-22611', 'AS-13875', 'EU-0100665', 'FT-0672453', 'M2252', 'MOLINDONE HYDROCHLORIDE [ORANGE BOOK]', 'EN300-51039', 'MOLINDONE HYDROCHLORIDE [USP IMPURITY]', 'D00796', 'MOLINDONE HYDROCHLORIDE [USP MONOGRAPH]', 'T71854', 'Molindone hydrochloride, >=98% (HPLC), solid', 'A849952', 'SR-01000765437', 'J-009287', 'SR-01000765437-3', 'Q27252301', 'Molindone hydrochloride, United States Pharmacopeia (USP) Reference Standard', '3-Ethyl-2-methyl-5-(morpholinomethyl)-6,7-dihydro-1H-indol-4(5H)-one hydrochloride', '3-Ethyl-2-methyl-5-morpholin-4-ylmethyl-1,5,6,7-tetrahydro-indol-4-one hydrochloride', '3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)-1H-indol-4(5H)-one Hydrochloride', '3-ethyl-2-methyl-5-[(morpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indol-4-one hydrochloride', '4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-, hydrochloride (1:1)', '4H-Indol-4-one,3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-,hydrochloride(1:1)', 'MOLINDONE', 'Molindone (hydrochloride)', '15622-65-8']	276.183778	1.74398	positive	mcebio	pluskal_mce_1D2_C12_id
WYKQPGOKTKQHQG-SHGJSZTHSA-N	WYKQPGOKTKQHQG	O=C(CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	O=C(CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	parishin	['parishin', 'Parishin A', '62499-28-9', 'Citric acid tris(p-beta-D-glucopyranosyloxybenzyl) ester', 'tris[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate', 'ParishinA', 'MEGxp0_001261', 'ACon1_001288', 'HMS3886L14', 'HY-N2031', 's9049', 'AKOS030530166', 'CCG-270605', 'NCGC00180665-01', 'AC-34561', 'MS-31851', '1ST000768', 'CS-0018522', 'NS00097446', 'tris[4-(beta-d-glucopyranosyloxy)benzyl] citrate', 'BRD-K91777423-001-01-5', '1,2,3-TRIS[(4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)METHYL] 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE', 'NCGC00180665-02!tris[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate', 'Parishin Atris[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate; ParishinA', 'Tris(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl) 2-hydroxypropane-1,2,3-tricarboxylate', 'FT-0698699', 'parishin', 'Parishin', '62499-28-9']	996.311067	-6.287359999999983	negative	mcebio	pluskal_mce_1D2_C13_id
WNMJYKCGWZFFKR-UHFFFAOYSA-N	WNMJYKCGWZFFKR	COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1	COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1	alfuzosin	['alfuzosin', '81403-80-7', 'Alfuzosina', 'Alfuzosine', 'Alfuzosinum', 'Xatral', 'Alfuzosinum [Latin]', 'SL 77499', 'ALFLUZOCIN', 'ALFLUZOSIN', 'HSDB 7290', 'SL 77-499', 'Alfuzosin (INN)', 'NSC-760065', 'UNII-90347YTW5F', 'CHEBI:51141', '90347YTW5F', 'N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furancarboxamide', 'N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide', 'CHEMBL709', 'alphuzosine', 'DTXSID6048549', 'Alfuzosinum (Latin)', '2-Furancarboxamide,N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-', 'N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide', 'NSC 760065', 'Alfuzosine [French]', 'Alfusosine', 'ALFUZOSIN [INN]', 'Alfuzosina [Spanish]', 'SL-7749910', 'Alfuzosin [INN:BAN]', 'alfusozine', 'N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furancarboxamide', 'N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboxamide', '(+/-)-N-(3-((4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)(METHYL)AMINO)PROPYL)TETRAHYDROFURAN-2-CARBOXAMIDE', '2-FURANCARBOXAMIDE, (+/-)-N-(3-((4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)METHYLAMINO)PROPYL)TETRAHYDRO-', 'n-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino)propyl)tetrahydrofuran-2-carboxamide', 'SMR000466340', 'Xatral (TN)', 'N-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)', 'SR-01000759345', 'Alfuzosin- Bio-X', 'N-(3-((4-amino-6,7-dimethoxy-quinazolin-2-yl)- methyl-amino)propyl) tetrahydrofuran- 2-carboxamide', 'N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)- methyl-amino]propyl] tetrahydrofuran- 2-carboxamide', 'ALFUZOSIN [MI]', 'ALFUZOSIN [HSDB]', '1100050-87-0', 'Prestwick0_000322', 'Prestwick1_000322', 'Prestwick2_000322', 'Prestwick3_000322', 'Spectrum2_000505', 'Spectrum3_001063', 'Spectrum4_001208', 'Spectrum5_000817', 'ALFUZOSIN [VANDF]', 'ALFUZOSIN [WHO-DD]', 'SCHEMBL34477', 'BSPBio_000323', 'BSPBio_002646', 'KBioGR_001616', 'MLS000759449', 'MLS001424027', 'MLS006011887', 'SPECTRUM1505263', 'SPBio_000429', 'SPBio_002244', 'BPBio1_000357', 'GTPL7109', 'DTXCID6028105', 'KBio3_001866', 'G04CA01', 'HMS1922P11', 'HMS2051I10', 'HMS2093O06', 'HMS2235O22', 'HMS3369K03', 'HMS3393I10', 'HMS3749I05', 'HMS3886O22', 'Pharmakon1600-01505263', 'HY-B0192', 'BDBM50033110', 'CCG-39585', 'MFCD00865792', 'NSC760065', 's5766', 'AKOS005574697', 'CCG-100859', 'DB00346', 'NC00109', 'SDCCGSBI-0206735.P002', 'N1-(4-amino-6,7-dimethoxyquinazol-2-yl)-N1-methyl-N2-(tetrahydrofuroyl-2)-propylenediamine', 'NCGC00095152-01', 'NCGC00095152-02', 'NCGC00095152-03', 'NCGC00095152-04', 'NCGC00095152-05', 'NCGC00095152-07', 'NCGC00095152-19', '2-Furancarboxamide, N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-', 'BA164145', 'MS-26479', 'SBI-0206735.P001', 'AB00514667', 'FT-0630891', 'NS00000621', 'D07124', 'F84998', 'AB00514667-07', 'AB00514667-09', 'AB00514667-10', 'AB00514667_11', 'AB00514667_12', '(methyl)amino)propyl)tetrahydrofuran-2-carboxamide', 'A840122', 'EN300-19766666', 'L001317', 'Q2736873', 'SR-01000759345-4', 'BRD-A09056319-001-02-2', 'BRD-A09056319-001-05-5', 'BRD-A09056319-003-03-6', '(+-)-N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide', '(+/-)-N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furamide', 'N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide;Alfuzosin', 'N-{3-[(4-imino-6,7-dimethoxy-3,4-dihydroquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboximidic acid', 'SL 77499-10', 'Alfuzosin-[d7]', 'ACT03219', 'STK643675', 'DB-056523', '81403-68-1', 'Alfuzosin (hydrochloride)', 'Alfuzosin Hydrochloride', 'Alfuzosin HCl', 'Uroxatral', 'Urion', 'Alfoten', 'SL 77 499-10', 'ALFUZOSINHYDROCHLORIDE', 'DTXSID3045514', 'SL-77499-10', '75046A1XTN', 'Alfuzosin hydrochloride (Uroxatral)', 'Alfetim', 'SL-77-499-10', 'N-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino)propyl)tetrahydrofuran-2-carboxamide hydrochloride', 'N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide;hydrochloride', 'DTXCID1025514', '81403-68-1 (Alfuzosin HCl), 81403-80-7(Alfuzosin).', 'Alfuzosin hydrochloride [USAN]', 'Xatral Retard', 'Xatral OD', 'Xatral SR', 'Xatral XL', 'CHEBI:32286', 'Uroxatral (TN)', 'N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furancarboxamide, monohydrochloride', 'UNII-75046A1XTN', 'Alfuzosin hydrochloride (JAN/USAN)', 'Alfuzosin hydrochloride [USAN:USP]', 'MFCD00879135', 'SL-77499', 'Alfuzosin hydrochloride;', 'NCGC00016946-01', 'SL77.0499-10', 'CAS-81403-68-1', 'SL-77.0499-10', 'Alfuzosin Hydrochloride,(S)', 'CHEMBL1723', 'Alfuzosin-[d3] hydrochloride', 'SCHEMBL179910', 'Alfuzosin for peak identification', 'HY-B0192A', 'Alfuzosin for system suitability A', 'BCPP000417', 'HMS1569A05', 'ALFUZOSIN HYDROCHLORIDE [MI]', 'Tox21_110701', 'Tox21_500224', 'ALFUZOSIN HYDROCHLORIDE [JAN]', 's1409', '(methyl)amino)propyl)tetrahydrofuran-2', 'AKOS015966770', 'Tox21_110701_1', 'AC-1116', 'ALFUZOSIN HYDROCHLORIDE [MART.]', 'BCP9000271', 'CCG-213373', 'LP00224', 'ALFUZOSIN HYDROCHLORIDE [USP-RS]', 'ALFUZOSIN HYDROCHLORIDE [WHO-DD]', 'NCGC00095152-09', 'NCGC00260909-01', '2-Furancarboxamide, N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-, monohydrochloride (+-)-', 'AS-14240', 'ALFUZOSIN HYDROCHLORIDE [ORANGE BOOK]', 'FT-0630890', 'SW196913-4', 'ALFUZOSIN HYDROCHLORIDE [EP MONOGRAPH]', 'ALFUZOSIN HYDROCHLORIDE [USP MONOGRAPH]', 'D01692', 'T71347', 'Alfuzosin hydrochloride, >=98% (HPLC), solid', 'A840121', 'SR-01000759345-5', 'Q27114856', 'Alfuzosin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Alfuzosin hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Alfuzosin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Alfuzosin for system suitability A, European Pharmacopoeia (EP) Reference Standard', 'Alfuzosin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Alfuzosin hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-N-(3-((4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)METHYLAMINO)PROPYL)TETRAHYDRO-2-FURAMIDE MONOHYDROCHLORIDE', '2-FURANCARBOXAMIDE, (+/-)-N-(3-((4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)METHYLAMINO)PROPYL)TETRAHYDRO-, MONOHYDROCHLORIDE', '4-Amino-6,7-dimethoxy-2-[methyl[3-[(tetrahydro-2-furoyl)amino]propyl]amino]quinazoline Hydrochloride', 'N-(3-((4-Amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino)-propyl)tetrahydrofuran-2-carboxamide hydrochloride', 'N-[3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)(methyl)amino]propyl]tetrahydro-2-furancarboxamide Hydrochloride', 'n-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furancarboxamide hydrochloride', 'alfuzosin', 'Alfuzosin (hydrochloride)', '81403-68-1']	389.206304	-0.7637599999999962	both	mcebio	pluskal_mce_1D2_C13_id
SLLMHZXMVHNZOR-UHFFFAOYSA-N	SLLMHZXMVHNZOR	CCC(=O)c1cc2c(cc1O)OCO2	CCC(=O)c1cc2c(cc1O)OCO2	Kakuol	"['Kakuol', 'Kakoul', '18607-90-4', '1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one', '1-(6-hydroxybenzo[d][1,3]dioxol-5-yl)propan-1-one', '1-(6-HYDROXY-2H-1,3-BENZODIOXOL-5-YL)PROPAN-1-ONE', '1-Propanone,1-(6-hydroxy-1,3-benzodioxol-5-yl)-', 'CHEBI:80841', 'DTXSID50171850', 'SLLMHZXMVHNZOR-UHFFFAOYSA-N', 'HY-N2446', 'MFCD24717047', 'AKOS030530338', '2-Hydroxy-4,5-methylenedioxypropiophenone', 'AC-34390', 'MS-23048', 'CS-0022672', 'FT-0775497', ""2'-Hydroxy-4',5'-methylenedioxypropiophenone"", 'C16982', 'A902425', '1-(6-Hydroxy-1,3-benzodioxol-5-yl)-1-propanone #', '1-Propanone, 1-(6-hydroxy-1,3-benzodioxol-5-yl)-', 'Q27151339', 'Kakuol', 'Kakuol', '18607-90-4']"	194.057909	0.2716599999999999	missing	mcebio	pluskal_mce_1D2_C13_id
XEFQLINVKFYRCS-UHFFFAOYSA-N	XEFQLINVKFYRCS	Oc1c(Oc2c(Cl)cc(Cl)cc2)ccc(Cl)c1	Oc1c(Oc2c(Cl)cc(Cl)cc2)ccc(Cl)c1	triclosan	"['triclosan', '3380-34-5', '5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL', 'Cloxifenolum', 'Irgasan', ""2,4,4'-Trichloro-2'-hydroxydiphenyl ether"", 'Triclosanum', 'Irgasan DP300', 'Stri-Dex Cleansing Bar', 'CH 3565', 'Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-', 'Lexol 300', '5-Chloro-2-(2,4-dichloro-phenoxy)-phenol', 'Caswell No. 186A', 'DP-300', 'Triclosanum [INN-Latin]', ""2,4,4'-Trichloro-2'-hydroxy diphenyl ether"", 'HSDB 7194', 'CHEBI:164200', 'EINECS 222-182-2', ""Ether, 2'-hydroxy-2,4,4'-trichlorodiphenyl"", ""Phenyl ether, 2'-hydroxy-2,4,4'-trichloro-"", 'EPA Pesticide Chemical Code 054901', 'NSC-759151', 'UNII-4NM5039Y5X', 'CH-3565', 'BRN 2057142', 'CCRIS 9253', 'DTXSID5032498', '4NM5039Y5X', 'DNDI1246774', 'CHEMBL849', 'Neostrata Antibacterial Facial Cleanser', 'DTXCID3012498', 'Triclosan [USAN:USP:INN:BAN]', 'MFCD00800992', 'NSC 759151', 'Triclosan 10 microg/mL in Cyclohexane', 'TCL', 'COLGATE TOTAL COMPONENT TRICLOSAN', 'NCGC00159417-02', 'NCGC00159417-05', 'NCGC00159417-06', 'Stri-Dex Face Wash', 'Aquasept', 'Sapoderm', 'TRICLOSAN COMPONENT OF COLGATE TOTAL', 'Triclosanum (INN-Latin)', 'C12H7Cl3O2', 'TRICLOSAN (MART.)', 'TRICLOSAN [MART.]', 'TRICLOSAN (USP-RS)', 'TRICLOSAN [USP-RS]', 'TCS', 'TRICLOSAN (USP MONOGRAPH)', 'TRICLOSAN [USP MONOGRAPH]', 'Cloxifenol', 'Triclosan (USAN:USP:INN:BAN)', ""2-Hydroxy-2',4,4'-trichlorodiphenyl Ether"", 'SMR000471847', 'CAS-3380-34-5', 'Triclosan (USP/INN)', 'SR-01000762974', 'triclosano', 'Germasidol', 'Therazcream', 'Trichlorosan', 'Dermacare', 'EcolabDigiclean', 'EqualineLiquid', 'Freshands', 'Pacific', 'Prevens', 'Quiksan', 'Sterzac', 'Tricolsan', 'Wegmans', 'Orchid', 'Stri-Dex cleansing bar (TN)', 'Jabonito Fresh', 'Sbs Ultragreen', 'Cv Medicated', 'Forest Fresh', 'Fresh Citrus', 'Hand Cleanse', 'Sbs Ultrapink', 'Stoko Refresh', 'Tc Spraysoap', 'Tork Premium', 'Vanilla Cream', 'Rite AidLiquid', 'Foamy Mango', 'Health Stat', 'Holiday Elegance', 'Lynx medi foam', 'Purgo Ultra', 'Satin Pink', 'Antibacterial Bar', 'Deb Gold', 'Servo-stat Te', 'Thera Rx', 'Health-stat Foam', 'Servo-stat T', '1nhg', 'Purgo Satin Foam', 'Purgo Ultra Foam', 'Hand CleanseRefill', 'Antibac Foam Wash', 'Deluxe All-purpose', 'Scott Antibacterial', 'Triclosan; Irgasan', 'Servo-stat T Foam', 'Harris TeeterFoaming', 'Liquid Hand Cleanse', 'Market Basket Ultra', 'Antibacterial Foaming', 'Astound Antibacterial', 'Foaming Antibacterial', 'Foaming Antimicrobial', 'Irgaguard B1000', 'Triclosanum (Latin)', 'Anchor Foaming Mango', 'Ecocare 250', 'Fu ER Jie', 'GermicidaAntimicrobial', 'Irgasan DP 30', 'Rite AidAntibacterial', 'Wegmans Orange Scent', 'Rite AidFoaming Hand', 'BodycologyCoconut Lime', 'Deluxe Dish Detergent', 'Dt Antibacterial Hand', 'Triclosan 0.46%', 'Body WashClear Spring', 'Irgasan DP-300R', 'LE TECHNIQPEAR', 'Anti-bacterial Foaming', 'Handtastic Foamy Mango', 'Nutri VetMedicated Dog', 'White Tea Antibacterial', '3p9t', '4w9n', 'BodycologyCherry Blossom', 'BodycologyCucumber Melon', 'BodycologyWhite Gardenia', 'Kiwi Crate Liquid Hand', 'Simply Right Body Care', 'Triclosan, 0.30%', 'TOPCOANTIBACTERIAL', 'TRICLOSAN [INN]', 'AntibacterialSUNBLOSSOM', 'Foaming AntibacterialPear', 'Lysol I.C.Antimicrobial', 'Medspa Antibacterial Bar', 'Proformance Antibacterial', 'TRICLOSAN [MI]', 'ANTIBACTERIALREFILL', 'SAFEWAY CAREREFILL', 'Anti-bacterial Hand Wash', 'TRICLOSAN [HSDB]', 'TRICLOSAN [INCI]', 'TRICLOSAN [USAN]', 'Antibacterial Foamy Mango', 'Hand Cleanse-Ocean Fresh', 'Protect Antibacterial Bar', 'Safeway Home Lemon Scent', 'Shop Rite Ultra So-soft', 'Harris TeeterAntibacterial', 'TRICLOSAN [VANDF]', 'ANTIBACTERIALFOAMING', 'CAREONEANTIBACTERIAL', 'WEGMANSANTIBACTERIAL', 'Antibacterial Citrus Fresh', 'Antibacterial Hand Cleanse', 'AntibacterialCitrus Coconut', 'AntibacterialPassion Flower', 'bobbarker antibacterial bar', 'Hand Antibacterial Premium', 'Publix Ultradish Detergent', 'Safeway Home Orange Scent', 'DG BODYANTIBACTERIAL', 'ANTIBACTERIALMANDARIN', 'Epitope ID:119683', 'EZ Foam 6793', 'My Essentials Citrus Scent', 'Pro Advantage Antibacterial', 'Lever 2000 Antibacterial', 'RITE AID RENEWALPEAR', 'DERMAPROTTRICLOTREX-B', 'SCHEMBL3269', 'TC EnrichedFoamAntibacterial', 'TopCareAntibacterial Foaming', 'TRICLOSAN [WHO-DD]', 'Antibacterial Gel Hand Wash', 'Royal Antibacterial (mango)', 'Spasoap Liquid Antibacterial', '1014 Foaming Antimicrobial', 'Antibacterial Hand-Aloe Vera', 'Red Apple Antibacterial Hand', 'AntibacterialPamegranate Apple', 'LE TECHNIQSPRING FRESH', 'Antibaceterial Hand Soap Rose', 'Antibacterial Amber Hand Soap', 'ANTIBACTERIALFRESH PEAR', 'Dermacen Antimicrobial-T Hand', 'Lemon Zest Antibacterial Hand', 'MLS001066347', 'MLS001074876', 'MLS001335937', 'MLS001335938', 'Hand CleanseFresh Peach Scent', 'Hand CleanseWater Melon Scent', 'PanacheAntibacterial Body Wash', 'Health Care Personnel Handwash', 'Pear Barlet Antibacterial Hand', 'White Tea Hand and Body Wash', 'Aire-MasterFoaming AB handsoap', 'Hand CleanseCitrus Blast Scent', 'KooBoos Instant Hand Sanitizer', 'Anti-bacterial Bubble Gum Hand', 'Anti-bacterial Fresh Aloe Hand', 'Anti-bacterial Lemon Drop Hand', 'ANTIBACTERIAL FOAMINGPEAR', 'Bacti-Free tmAntibacterial Hand', 'BDBM8726', 'CVS PHARMACYANTIBACTERIAL', 'CVS Phramacy AntibacterialMelon', 'Essential Everyday Orange Scent', 'Foaming Antiseptic Hand Cleaner', 'Foaming Hand Wash Antibacterial', 'IMAGE ESSENTIALSAntibacterial', 'Reeva Antibacterial Green Apple', 'SIMPLY RIGHTANTIBACTERIAL', 'Smith and Johnson Antibacterial', 'TRICLOTREX-BANTIBACTERIAL', 'DG BODYANTIBACTERIAL HAND', 'Proformance Series Antibacterial', 'STUDIO 35SPRING MORNING', 'TRICLOSAN [ORANGE BOOK]', 'Antibacterial Liquid Soap Refill', 'CVS Antibacterial FoamingKitchen', 'Family Dollar Antibacterial Hand', 'Hand Guard Foaming Antimicrobial', 'Personal Care Antibacterial Hand', 'Stoko Refresh Food Handler Foam', 'Xtracare Foaming Facial Cleanser', 'CAREONEVANILLA BROWN SUGAR', 'GOJO E2 Foam Sanitizing So ap', 'Jisberry Antibacterial Handlotion', 'Lucky Supersoft AntibacterialHand', 'NoxzemaBacteria Fighting Cleanser', 'RITE AID RENEWALWHITE TEA', 'simple pleasuresantibacterial hand', 'SIMPLY RIGHTSPARKLING MIST', 'Antibaceterial Hand Soap Lavender', 'ANTIBACTERIAL FOAMINGREFILL', 'ANTIBACTERIALCUCUMBER MELON', 'ANTIBACTERIALSPARKLING MIST', 'CVS PHARMACYPEAR WHITE TEA', 'D08AE04', 'D09AA06', 'EQUATEANTIBACTERIAL FOAMING', 'MEIJERANTIBACTERIAL FOAMING', 'Oil Free Foaming Facial Cleanser', 'Perfect Purity Antibacterial Gold', 'Raggedy Ann and AndyCotton Candy', 'ClearskinPore Penetrating Cleanser', 'CVS PHARMACYMANDARIN CITRUS', 'Image EssentialsAntibacterial Gold', 'Powerhouse Fresh Scent Ultra Dish', 'Skintegrity Antibacterial HandBlue', 'Soft Care Foam Antibacterial Hand', 'Antibacterial Body WashMoisturizing', 'Antibacterial FoamingCucumber Melon', 'Foaming AntibacterialCucumber Melon', 'HMS2093L17', 'HMS2270M06', 'HMS3259K19', 'HMS3715H11', 'HMS3872N03', 'Mandarin Orange Antibacterial Hand', 'Pharmakon1600-01505465', 'WegmansAntibacterial Cucumber Melon', 'Zep Professional Healthcare Worker', 'Anti-bacterial Blue Raspberry Hand', 'Antibacterial Foaming Hand Cleanser', 'ANTIBACTERIAL FOAMINGCOMPLETE', 'ANTIBACTERIAL FOAMINGORIGINAL', 'ANTIBACTERIAL FOAMINGPLUMERIA', 'ANTIBACTERIALFOR THE KITCHEN', 'Dignity Health Medspa Antibacterial', 'Dt Antibacterial Foaming Hand Wash', 'Exchange Select Ultra Citrus Scent', 'FOAMING ANTIBACTERIALPLUMERIA', 'Hand Cleanse-Strawberry Pomegranate', 'Health Smart Antibacterial Original', 'IMAGE ESSENTIALSSPRING FRESH', 'Irgasan, >=97.0% (HPLC)', 'Anti-bacterial Strawberry Kiss Hand', 'Bebelle for Kids Antibacterial Hand', 'FREDSANTIBACTERIAL FRESH PEAR', 'Hill Country EssentialsAntibacterial', 'HY-B1119', 'Nu SkinAntibacterial Body Cleansing', 'Raggedy Ann and AndyTropical Breeze', 'RITE AID RENEWALANTIBACTERIAL', 'RITE AID RENEWALCLEAR SPRING', 'Soft Care Neutra Germ Antibacterial', 'XtraCare Antibacterial Hand Cleanse', 'ANTIBACTERIAL FOAMINGCRANBERRY', 'ORCHIDCACTUS FLOWER AND MANGO', 'Tox21_111648', 'Tox21_400079', 'ANTIBACTERIAL FOAMINGGREEN TEA', 'Antibacterial Hand-Ocean Fresh Scent', 'ANTIBACTERIALLIGHT MOISTURIZERS', 'DP 300', 'NSC759151', 's4541', 'Soft Care Foaming Antibacterial Hand', 'ANTIBACTERIAL FOAMINGFRESH PEAR', 'ANTIBACTERIAL FOAMINGPEAR SCENT', 'CVS PHARMACYCLEAN ANTIBACTERIAL', 'Deb Med Antibacterial Foam Hand Wash', 'Dermacen Foaming Antimicrobial-T Hand', 'Liquid Nature Antibacterial Hand Soap', 'Moisturizing Anti-bacterial Hand Soap', 'Spa Originals Antibacterial Gold Hand', 'TOPCAREANTIBACTERIAL FRESH PEAR', 'AKOS015850380', 'ANTIBACTERIAL FOAMINGPOMEGRANATE', 'Antibacterial Hand-Vanilla Brown Sugar', 'ANTIBACTERIALMANDARIN AND POMELO', 'Health Smart Antibacterial Spring Rain', 'Lucky Antibacterial Hand SoapSupersoft', 'Soft Care Antiseptic Skin Cleanser II', 'Spasoap Liquid Antibacterial 2x Ultra', 'Stoko Refresh 4in1 Food Handler Foam', 'Tox21_111648_1', 'Wegmans Ultra Dishwashing Orange Scent', 'Ben E. KeithAntibacterial Hand Cleaner', 'CCG-213459', 'CH-3635', 'CS-4718', 'DB08604', 'KS-5356', 'Natural Concept Body WashSpring Breeze', 'NC00516', 'Royal Antibacterial (coconut and Lime)', 'Soft Care Foam Antibacterial Hand Soap', 'Theochem White Tea Hand and Body Wash', 'Aire-MasterAntibacterial Liquid Handsoap', 'ANTIBACTERIAL FOAMINGBERRY MEDLEY', 'Candy Apple Anti Bacterial Foaming Hand', 'Clean and Refresh Body WashMoisturizing', 'Scott Clear Antibacterial Skin Cleanser', 'TC EnrichedlotionAntibacterial Hand Wash', 'USEPA/OPP Pesticide Code: 054901', 'Antibacterial Foaming Hand Sp Lemongrass', 'AURORAANTIBACTERIAL BASIL KEY LIME', 'Cotton Candy Anti Bacterial Foaming Hand', 'Ecosave Lavender Antibacterial Hand Soap', 'EQUATESPRING SHOWERS ANTIBACTERIAL', 'NaturalsAntibacterial Liquid Soap Vanilla', 'NCGC00159417-03', 'NCGC00159417-04', 'NCGC00159417-07', 'NCGC00159417-08', 'Pear Blossom Antibacterial Gel Hand Wash', 'Piranha Brand Foaming Antibacterial Hand', 'Shopko Antibacterial Deep Cleansing Hand', 'simple pleasuresantibacterial foaming hand', 'Soft Care Foam Select Antibacterial Hand', ""2,4,4'-trichloro-2'-hydroxydiphenylethe"", 'AC-10667', 'Antibaceterial Hand Soap Golden Sunflower', 'ANTIBACTERIAL FOAMINGOLIVE AND ALOE', 'Health Smart Antibacterial Cucumber Melon', 'Mango Madness Anti Bacterial Foaming Hand', 'SIMPLY RIGHT BODY CAREANTIBACTERIAL', '5-chloro-2-(2, 4-dichlorophenoxy)phenol', 'ANTIBACTERIALMANDARIN AND GRAPEFRUIT', 'ANTIBACTERIALWITH LIGHT MOISTURIZERS', 'Clario Foaming Antibacterial Skin Cleanser', 'Clean and Refreshing Body WashSpring Fresh', 'Dalan Antibacterial Deodorant Ocean Breeze', 'Dalan Ocean Breeze Antibacterial Deodorant', 'Debmed Antimicrobial Body Wash and Shampoo', 'LE TECHNIQFOAMING ANTIBACTERIAL HAND', 'Personal Care Antibacterial Hand-Raspberry', 'Royal Antibacterial Raspberry Hand Cleanse', 'SBI-0206807.P001', 'Shopko Antibacterial Foaming Hand Cleanser', 'Source Antibacterial Foaming Hand Original', 'TRICLOTREX-BANTIBACTERIAL (NEUTRAL)', 'XtraCare Antibacterial Hand CleanseOriginal', 'Antibacterial Body WashSpring Water 2 in 1', 'Dial Mountain Fresh Antibacterial Body Wash', 'Health Smart Antibacterial Sweet Pea Orchid', 'Hill Country EssentialsAntibacterial Foaming', 'Husky 575 Foaming Antiseptic Hand Cleaner', 'Shopko Antibacterial Foaming Hand Sanitizer', 'SIMPLY RIGHT BODY CARESPARKLING MIST', 'Vanilla Cupcake Anti Bacterial Foaming Hand', '5-chloro-2-(2,4-di-chloro-phenoxy)-phenol', 'ANTIBACTERIALLIGHT MOISTURIZERS REFILL', 'AURORAANTIBACTERIAL APPLE SUMMER BERRY', 'Caribbean Escape Anti Bacterial Foaming Hand', 'Dalan Antibacterial Deodorant Golden Tropics', 'Dalan Golden Tropics Antibacterial Deodorant', 'Dial Aloe Antibacterial Soapwith Moisturizer', 'Dial Gold Antibacterial Soapwith Moisturizer', 'Dial Tropical Escape Antibacterial Body Wash', 'Family DollarFoaming Antibacterial Hand Wash', 'Health Smart Antibacterial Lavender Chamomile', 'Instant Hand Sanitizing Spray with Aloe Vera', 'Jasmine Tea and Basil Antibacterial Hand Sp', 'NS00010282', 'Personal Care Antibacterial Hand-Fresh Melon', 'Personal Care Antibacterial Hand-Fresh Peach', 'Prevail Lemongrass Scented Antibacterial Hand', 'Prevail White Tea Scented Antibacterial Hand', 'PROVON Medicated Ltion S oap with Triclosan', 'Publix Ultradish Detergent Green Apple Scent', 'T1872', 'WEGMANSANTIBACTERIAL WITH MOISTURIZERS', 'Antibacterial Hand Sp With Light Moisturizers', 'AURORAANTIBACTERIAL VANILLA BROWN SUGAR', 'Dalan Antibacterial Deodorant Spring Freshness', 'Dalan Spring Freshness Antibacterial Deodorant', 'Gold Antibacterial Hand Soap With Moisturizer', 'IMAGE ESSENTIALSANTIBACTERIAL HAND GOLD', 'Personal Care Antibacterial Foaming Hand Wash', 'Prevail Pomegranate Scented Antibacterial Hand', 'Royal Antibacterial Orange Berry Hand Cleanse', 'Royal Antibacterial Passion Plum Hand Cleanse', 'Soft Care Foam Select Antibacterial Triclosan', 'Antibacterial Foaming Hand Sp Cherry and Almond', 'Antibacterial Hand-Strawberry Pomegranate Scent', 'Aromafields Jasmine Scented Anti-bacterial Hand', 'D06226', 'D70549', 'Naturals Cucumber and MelonAnti Bacterial Hand', 'ORCHID BY H E BWHITE LAVENDER AND MINT', 'Personal Care Oil Free Foaming Facial Cleanser', 'Royal Antibacterial Tropical Fruit Hand Cleanse', 'S00100', 'Softone Luxury Foam Antibacterial Skin Cleanser', 'XtraCare Antibacterial Hand CleanseFresh Citrus', '5-Chloro-2-(2,4-dichlorophenoxy)phenol, 97%', 'AB00698074_08', 'Antibacterial Foaming Hand Sp Cucumber and Melon', 'ANTIBACTERIAL HAND SOAPFOR SENSITIVE SKIN', 'Aromafields Lavender Scented Anti-bacterial Hand', 'Aromafields Plumeria Scented Anti-bacterial Hand', 'AURORAANTIBACTERIAL JAPANESE FLOWER GARDEN', 'Cardinal Health Antimicrobial Soap With Triclosan', 'Dalan Covex Antibacterial Deodorant Soft Hygiene', 'Dalan Therapy Antibacterial and Odor Neutralizer', 'Elf Milk and Honey Cleansing Anti-bacterial Hand', 'EN300-1272333', 'Gojo Antibacterial Foam Handwash Triclosan Liquid', 'Healing Waters Sweet Pea Antibacterial Hand Soap', 'LE TECHNIQMORNING MIST ANTIBACTERIAL HAND', 'Natural Extensions Antibacterial Liquid Hand Wash', 'Naturals Pomegranate and MangoAnti-Bacterial Hand', 'Pacific Anti-bacterial Hand Cleanse Kiwi Essence', 'RITE AID RENEWALANTIBACTERIAL CLEAR SPRING', 'Roccos Old School Tattoo BalmAnti Bacterial Wash', 'Signature Care Antibacterial Foaming Moisturizing', 'Triclosan, Antibiotic for Culture Media Use Only', 'A821950', 'Antibacterial Clean and SmoothGentle Skin Cleanser', 'ANTIBACTERIAL FOAMING HAND SPCLEAN AND MILD', 'Aromafields Tiger Lily Scented Anti-bacterial Hand', 'AURORAANTIBACTERIAL COCONUT TROPICAL ISLAND', 'CARE ONE Antibacterial Foaming Hand SoapGreen Tea', 'HILL COUNTRY ESSENTIALSLAVENDER AND JASMINE', 'Home 360 Ultra Dish Detergent Green Apple Scent', 'LE TECHNIQ ANTIBACTERIALVANILLA BROWN SUGAR', 'Medicated Soft N SureHealthcare Personnel Handwash', 'Natural Extensions Antibacterial Foaming Hand Wash', 'Pacific Anti-bacterial Hand Cleanse Peach Essence', 'Q408646', 'Soft Care Neutra Germ Fragrance Free Antibacterial', 'Soft Care Neutra-germ Antibacterial Fragrance Free', 'XtraCare Antibacterial Hand CleanseMountain Spring', '2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol', 'Aeroscent Milk and Honey Antibacterial Moisturizing', 'Antibacterial Hand Sp With Light Moisturizers Refill', 'Aromafields Jasmine Scented Antibacterial Hand Wash', 'Aromafields Lavender Scented Antibacterial Hand Wash', 'Aromafields Plumeria Scented Antibacterial Hand Wash', 'Dalan Covex Antibacterial Deodorant Maximum Hygiene', 'Dalan Covex Antibacterial Deodorant Natural Hygiene', 'Dial Clear and Refresh Antibacterial Hand SoapClear', 'Dial Spring Water Antibacterial Soapwith Moisturizer', 'Hand Wash Nettoyant Pour Les Mains Orange PekoeNone', 'Healing Waters Cucumber Mint Antibacterial Hand Soap', 'Healthy Accents Antibacterial Body WashSpring Fresh', 'Holiday EleganceFrosted GingerbreFrosted Gingerbread', 'Jasmine Rose Hand Wash Nettoyant Pour Les MainsNone', 'Q-201866', 'Signature Care Antibacterial Foaming Hand Pear Scent', 'SR-01000762974-2', 'SR-01000762974-3', 'Anti-Bacterial Moisturizing HandPumpkin Caramel Latte', 'ANTIBACTERIAL HAND SOAPWITH LIGHT MOISTURIZERS', 'ANTIBACTERIAL HSOAPFRESH AND LIGHT SCENT-REFILL', 'Aromafields Tiger Lily Scented Antibacterial Hand Wash', 'BRD-K41731458-001-04-5', 'BRD-K41731458-001-09-4', 'Dial White Tea and Vitamin E Antibacterial Hand Soap', 'Fresh Picked Strawberries Anti Bacterial Foaming Hand', 'Island Spring Antibacterial Body Washwith Moisturizers', 'Our Family Dish and Antibacterial Citrus Burst Scent', 'Pacific Anti-bacterial Hand Cleanse Blueberry Essence', 'Pacific Anti-bacterial Hand Cleanse Strawberry Essence', 'Pacific GardenAntimicrobial, Fragrance Free, Dye Free', 'Pacific GardenAntimicrobial, Pacific Citrus, Mandarin', 'PRICE CHOPPERPUMPKIN SPICE ANTIBACTERIAL FOAMING', 'Triclosan, certified reference material, TraceCERT(R)', 'CHINESE HERB ESSENCE BACTERIOSTATIC FOAMING AGENT', 'Dalan Antibacterial Deodorant Ocean Breeze Regenerating', 'Dial Complete Antibacterial Foaming Hand WashHello Kitty', 'Dial Country Orchard Antibacterial Soapwith Moisturizer', 'Dial Mountain Fresh Antibacterial Soapwith Moisturizers', 'F2173-0825', 'Foaming Antibacterial Hand Soap with Aloe and Vitamin E', 'Hand Wash Nettoyant Pour Les Mains Citrus CilantroNone', 'Hand Wash Nettoyant Pour Les Mains Plum GrapefruitNone', 'Hand Wash Nettoyant Pour Les Mains Vallina TuberoseNone', 'Healing Waters Mandarin Vanilla Antibacterial Hand Soap', 'Pier 1 Imports Lily Flower Anti-bacterial Hand WashN/A', 'Pier 1 Imports Ocean Water Anti-bacterial Hand WashN/A', 'Pier 1 Imports Sweet Cherry Anti-bacterial Hand WashN/A', 'Pier 1 Imports Sweet Grape Anti-bacterial Hand WashN/A', 'Pier 1 Imports Sweet Orange Anti-bacterial Hand WashN/A', 'Pier 1 Imports Warm Vanilla Anti-bacterial Hand WashN/A', 'XtraCare Antibacterial Hand CleanseStrawberry Pomegranate', 'All Day Freshness Antibacterial Body Wash With Moisturizer', 'Bodycology White Gardenia Anti-bacterial Foaming Hand Soap', 'Dial Lavender and Twilight Jasmine Antibacterial Body Wash', 'Pier 1 Imports Coconut Breeze Anti-bacterial Hand WashN/A', 'Pier 1 Imports Cool Watermelon Anti-bacterial Hand WashN/A', 'White Lavender and Mint Antibacterial Moisturizing Hand Sp', 'Bodycology Peppermint Sugar Anti-bacterial Scrubbing Hand Soap', 'Bodycology White Gardenia Anti-bacterial Scrubbing Hand Soap', 'Cactus Flower and Mango Antibacterial Deep Cleansing Hand Sp', 'Cactus Flower and Mango Antibacterial Gentle Foaming Hand Sp', 'Dial Pomeganate and Tangerine Antibacterial Soapwith Moisturizer', 'Ecosave Grapefruit and Lemongrass Soap Antibacterial Hand Soap', 'Ecosave Japanese Cherry Blossom Soap Antibacterial Hand Soap', 'enMotionAntimicrobial with Moisturizers, Tranquil Aloe, Green', 'Gojo Antibacterial Plum Scent Foam Handwash Triclosan Liquid', 'Pier 1 Imports Granny Smith Apple Anti-bacterial Hand WashN/A', 'Royal Antibacterial (apple and Pear) Moisturizing Hand Cleanse', 'SPARKLING MISTANTIBACTERIAL CLEANSER WITH MOISTURIZERS', 'Triclosan, United States Pharmacopeia (USP) Reference Standard', 'White Lavendar and Mint Antibacterial Gentle Foaming Hand Sp', 'Bodycology Sparkling Cranberry Anti-bacterial Scrubbing Hand Soap', 'Dial Complete Antibacterial Foaming Hand WashWhite Tea and Vitamin E', 'enMotionAntimicrobial with Moisturizers, Fragrance free, dye free', 'HFS Antimicrobial Foam Hand So ap with Triclosan-Triclosan Liquid', 'Holiday EleganceFrosted GingerbreFrosted GingerbreFrosted Gingerbread', 'Holiday ElegancePeppermint Twist Peppermint TwistPeppermint Twist', 'IMAGE ESSENTIALSANTIBACTERIAL HAND MANDARIN AND GRAPEFRUIT', 'ORCHID BY H E BANTIBACTERIAL HAND WHITE LAVENDER AND MINT', 'Pier 1 Imports Citrus and Sunflowers Anti-bacterial Hand WashN/A', 'Royal Antibacterial (coconut and Lime) Moisturizing Hand Cleanse', 'Vanilla Cream and Apple Blossom Antibacterial Moisturizing Hand Sp', 'Antibacterial Mandarin and Grapefruit HandsoapGentle Cleansing Formula', 'Kindest Kare Antimicrobial Foaming HandwashHealthcare Personnel Handwash', 'ORCHID BY H E BANTIBACTERIAL MOISTURIZING VANILLA AND APPLE BLOSSOM', 'Triclosan, Pharmaceutical Secondary Standard; Certified Reference Material', 'Dial Complete Antibacterial Foaming Hand Wash with LotionClean Citrus, Gentle on skin', 'Dial Complete Antibacterial Foaming Hand Wash with LotionCool Plum, Gentle on skin', 'Dial Complete Antibacterial Foaming Hand Wash with LotionCranberry with Antioxidants', 'Dial Complete Antibacterial Foaming Hand Wash with LotionFresh Pear with Lotion', 'Dial Complete Antibacterial Foaming Hand Wash with LotionIced Cranberry, Gentle on Skin', 'Dial Complete Antibacterial Foaming Hand Wash with LotionOriginal Scent, Gentle on skin', 'Dial Complete Antibacterial Foaming Hand Wash with LotionSoothing White Tea, Gentle on skin', 'Dial Complete Antibacterial Foaming Hand Washholiday line holiday lineholiday line', 'ORCHID BY H E BCACTUS FLOWER AND MANGO ANTIBACTERIAL GENTLE FOAMING HAND', 'Berkley Jensen Hypoallergenic Antibacterial Hand Soap SoapEnriched with Vitamin E and Aloe Vera Moisturizers', 'Dial Complete Antibacterial Foaming Hand Wash with LotionGentle on Skin, Frosted Pear with Lotion', 'Dial Complete Antibacterial Foaming Hand Washkitchen crisp limkitchen crisp limkitchen crisp lime', 'Triclosan USP', 'TCCP', 'STL451034', 'FT-0609773', 'triclosan', 'Triclosan', '3380-34-5']"	287.951163	3.7574700000000014	missing	mcebio	pluskal_mce_1D2_C13_id
BTGNGJJLZOIYID-UHFFFAOYSA-N	BTGNGJJLZOIYID	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	Sivelestat	"['Sivelestat', '127373-66-4', 'Ono-5046', '331731-18-1', '2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid', 'ONO5046', 'LY544349', 'ABT-D2E7', 'EI546', 'Sivelestat (ONO-5046)', 'UNII-FYS6T7F842', 'CHEMBL76688', 'DWI62G0P59', 'LY-544349', 'EI546;LY544349;ONO5046', 'Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester', 'Sivelestat [USAN]', '(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine', 'Elastase Inhibitor IV', '2-[(2-{4-[(2,2-dimethylpropanoyl)oxy]benzenesulfonamido}phenyl)formamido]acetic acid', 'N-(2-(4-(2,2-Dimethylpropionyloxy)phenylsulfonylamino)benzoyl)aminoacetic acid', 'Sivelestat [USAN:INN]', 'EI 546', 'Ono-EI-600', 'UNII-DWI62G0P59', 'LY 544349', 'SIVELESTAT [MI]', 'SIVELESTAT [INN]', 'Sivelestat (USAN/INN)', 'Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-', 'SIVELESTAT [MART.]', 'SIVELESTAT [WHO-DD]', 'US9073833, Sivelestat', 'SCHEMBL123221', 'GTPL6441', 'DTXSID9048304', 'CHEBI:135704', '2-(2-(4-(pivaloyloxy)phenylsulfonamido)benzamido)acetic acid', 'BDBM166439', 'o-(p-Hydroxybenzenesulfonamido)hippuric acid, pivalate (ester)', 'BCP09708', 'BDBM50084637', 'MFCD00889071', 's8136', 'AKOS022176173', 'CCG-269065', 'DB12863', 'SDCCGSBI-0633759.P001', ""N-[2-(N'-(Carboxymethyl)-aminocarbonyl)-phenyl]-4-t-butylcarbonyloxybenzenesulfonamide"", 'NCGC00263570-02', 'NCGC00263570-03', 'NCGC00346934-01', 'AS-74843', 'HY-17443', 'NS00071648', 'ONO5046;LY544349;EI546', 'D03788', 'Elastase Inhibitor IV - CAS 127373-66-4', 'A857463', 'J-005486', 'Q5646925', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester(ONO-5046)', 'Sivelestat sodium', 'Silvelestat', 'A14184', 'EI546; LY544349; ONO5046', 'Sivelestat', 'Sivelestat', '127373-66-4']"	434.114772	1.2475599999999998	both	mcebio	pluskal_mce_1D2_C13_id
ISWRGOKTTBVCFA-UHFFFAOYSA-N	ISWRGOKTTBVCFA	Cc1cn(-c2ccccc2)c(=O)cc1	Cc1cn(-c2ccccc2)c(=O)cc1	PIRFENIDONE	['PIRFENIDONE', '53179-13-8', '5-methyl-1-phenylpyridin-2(1H)-one', 'Esbriet', 'Deskar', 'Pirespa', 'AMR-69', '5-Methyl-1-phenyl-2-(1H)-pyridone', 'Pirfenidona', 'Pirfenidonum', '2(1H)-Pyridinone, 5-methyl-1-phenyl-', 'AMR 69', '5-Methyl-1-phenyl-2(1H)-pyridone', '5-methyl-1-phenyl-2(1H)-pyridinone', '5-Methyl-1-phenyl-1H-pyridin-2-one', '5-methyl-1-phenyl-2-pyridinone', '5-methyl-1-phenylpyridin-2-one', 'Pirfenidonum [INN-Latin]', 'Pirfenidona [INN-Spanish]', 'UNII-D7NLD2JX7U', 'D7NLD2JX7U', 'NSC-748456', 'BRN 1526549', 'CHEBI:32016', 'MFCD00866047', 'S-7701', '2(1H)-Pyridone, 5-methyl-1-phenyl-', 'AMR69', '5-Methyl-1-phenyl-2-pyridone', 'DTXSID4045183', 'HSDB 8340', '5-21-07-00197 (Beilstein Handbook Reference)', 'ESBRIET COMPONENT PIRFENIDONE', 'NSC 748456', 'PIRFENIDONE COMPONENT OF ESBRIET', 'NCGC00015806-03', 'Pirfenidonum (INN-Latin)', 'Pirfenidona (INN-Spanish)', '5-Methyl-N-phenyl-2-1H-pyridone [Pirfenidone]', 'PIRFENIDONE (MART.)', 'PIRFENIDONE [MART.]', 'Pirfenidone [USAN:INN]', 'DTXCID2025183', 'PIRFENIDONE (EP MONOGRAPH)', 'PIRFENIDONE [EP MONOGRAPH]', 'CAS-53179-13-8', 'SR-01000076061', 'Prfendone', 'Pirfenidone (JAN/USAN/INN)', '5-methyl-1-phenyl-pyridin-2-one', 'Esbriet (TN)', 'Pirfenidone- Bio-X', 'Pirfenidonum (Latin)', 'Pirfenidone(AMR69)', 'KS-5041', 'Tocris-1093', 'PIRFENIDONE [MI]', 'Lopac-P-2116', 'PIRFENIDONE [INN]', 'PIRFENIDONE [JAN]', 'F-647', 'PIRFENIDONE [USAN]', 'P 2116', 'PIRFENIDONE [VANDF]', 'SCHEMBL4708', 'Lopac0_000907', 'PIRFENIDONE [WHO-DD]', 'MLS000860042', 'PIRFENIDONE [EMA EPAR]', 'GTPL7532', 'CHEMBL1256391', '1-phenyl-5-methyl-2-pyridinone', 'Pirfenidone, >=97% (HPLC)', 'L04AX05', 'PIRFENIDONE [ORANGE BOOK]', 'Bio1_000397', 'Bio1_000886', 'Bio1_001375', 'HMS2234G24', 'HMS3262F16', 'HMS3267I06', 'HMS3372A08', 'HMS3412G13', 'HMS3651P08', 'HMS3676G13', 'BCP04473', 'HY-B0673', 'Tox21 110225', 'Tox21_110225', 'Tox21_500907', 'BDBM50005201', 'NSC748456', 's2907', 'AKOS006273697', 'S-7701,AMR-69', 'Tox21_110225_1', 'AB07515', 'AC-6797', 'AM84939', 'CCG-204989', 'DB04951', 'LP00907', 'SDCCGSBI-0050882.P002', 'NCGC00015806-01', 'NCGC00015806-02', 'NCGC00015806-04', 'NCGC00015806-05', 'NCGC00015806-06', 'NCGC00015806-17', 'NCGC00024992-01', 'NCGC00024992-02', 'NCGC00024992-03', 'NCGC00261592-01', '5-METHYL-N-PHENYL-2-1H-PYRIDONE', 'BM164275', 'SMR000326900', 'SY034783', 'EU-0100907', 'FT-0602686', 'FT-0672092', 'NS00001642', 'P1871', 'SW220156-1', 'D01583', 'Pirfenidone; 5-Methyl-N-phenyl-2-1H-pyridone', 'EN300-7366392', 'A829431', 'J-523979', 'Q2060696', 'SR-01000076061-1', 'SR-01000076061-3', '5-METHYL-1-PHENYL-1,2-DIHYDROPYRIDIN-2-ONE', '5-Methyl-N-phenyl-2-1H-pyridone-d5(pirfenidone-d5)', 'BRD-K96862998-001-03-1', 'BRD-K96862998-001-09-8', 'Pirfenidone, European Pharmacopoeia (EP) Reference Standard', 'Pirfenidone-[d3]', 'PIRFENIDONE', 'Pirfenidone', '53179-13-8']	185.084064	2.801090000000001	positive	mcebio	pluskal_mce_1D2_C13_id
CWBZAESOUBENAP-QVNVHUMTSA-N	CWBZAESOUBENAP	CC1OC(OC2C(Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	naringin dihydrochalcone	"['naringin dihydrochalcone', '18916-17-1', 'Naringin DC', 'FEMA no. 4495', '7233QDO0QW', '1-(4-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one', 'Naringindihydrochalcone', '1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one', '1-Propanone, 1-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-', '1-Propanone, 1-[4-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-', 'UNII-7233QDO0QW', 'naringin-dihydrochalcone', 'EC 700-320-7', 'SCHEMBL3119273', 'DTXSID10940428', 'CHEBI:184078', 'CWBZAESOUBENAP-QVNVHUMTSA-N', ""Phloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside)"", 'HY-N0119', 'naringin dihydrochalcone, AldrichCPR', 'MFCD08436145', 's2389', 'AKOS022168204', 'CCG-270138', 'CS-6414', 'Naringin Dihydrochalcone (Naringin DC)', 'NCGC00346603-02', '1ST40286', '3,5-Dihydroxy-4-(3-(4-hydroxyphenyl)propanoyl)phenyl 2-O-(6-deoxy-alpha-dmannopyranosyl)-beta-D-gulopyranoside', 'AS-12149', 'Glucopyranoside, 3,5-dihydroxy-4-(p-hydroxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', 'W-201689', ""PHLORETIN, 4'-(2-O-.ALPHA.-L-RHAMNO-.BETA.-D-GLUCOPYRANOSIDE)"", '1-PROPANONE, 1-(4-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,6-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-', 'GLUCOPYRANOSIDE, 3,5-DIHYDROXY-4-(P-HYDROXYHYDROCINNAMOYL)PHENYL 2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, .BETA.-D-', 'naringin dihydrochalcone', 'Naringin Dihydrochalcone', '18916-17-1']"	582.194856	-3.309659999999998	negative	mcebio	pluskal_mce_1D2_C13_id
OIRDTQYFTABQOQ-KQYNXXCUSA-N	OIRDTQYFTABQOQ	Nc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1	adenosine	['adenosine', '58-61-7', 'Adenocard', 'Adenoscan', 'Adenine riboside', 'beta-D-Adenosine', 'Nucleocardyl', 'Adenosin', 'Sandesin', 'Boniton', 'Myocol', 'Adenine nucleoside', 'Adenocor', 'beta-Adenosine', '9-beta-D-Ribofuranosyladenine', '9-beta-D-Ribofuranosidoadenine', '9-beta-D-Ribofuranosyl-9H-purin-6-amine', 'USAF CB-10', 'Ade-Rib', '9beta-D-Ribofuranosyladenine', 'Adenosin [German]', '6-Amino-9-beta-D-ribofuranosyl-9H-purine', 'Caswell No. 010B', 'SR 96225', '(2R,3R,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'beta-D-Ribofuranoside, adenine-9', '6-Amino-9beta-D-ribofuranosyl-9H-purine', 'adenine-D-ribose', '(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Adenosine [USAN:BAN]', 'CHEBI:16335', 'NSC 7652', '(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Adenogesic', 'CCRIS 2557', 'Adenin riboside', 'Quinquefolan B', 'D-Adenosine', 'SR-96225', '3H-adenosine', '9H-Purin-6-amine, 9beta-D-ribofuranosyl-', 'AI3-52413', 'EINECS 200-389-9', 'Dehydran 240', 'NSC 627048', 'UNII-K72T3FS567', 'DTXSID1022558', '9-.beta.-d-Ribofuranosyladenine', 'Adenosine (Adenocard)', 'HSDB 7774', 'K72T3FS567', 'NSC-7652', 'beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-', 'MFCD00005752', 'CHEMBL477', 'Adenine riboside;D-Adenosine', '41547-82-4', 'Adenosine [USAN:USP:BAN]', 'DTXCID902558', 'NSC7652', 'NSC627048', 'Adenine-9-beta-D-ribofuranoside', '9-?-D-Ribofuranosyl-9H-purin-6-amine', 'NCGC00023673-05', 'Pallacor', 'ADENOSINE (MART.)', 'ADENOSINE [MART.]', 'ADENOSINE (USP-RS)', 'ADENOSINE [USP-RS]', '109767-06-8', '133248-01-8', 'Adenosine (USAN:USP:BAN)', 'ADENOSINE (EP IMPURITY)', 'ADENOSINE [EP IMPURITY]', 'ADENOSINE (EP MONOGRAPH)', 'ADENOSINE [EP MONOGRAPH]', 'ADENOSINE (USP MONOGRAPH)', 'ADENOSINE [USP MONOGRAPH]', 'Adenosina', 'Adenine 9-beta-D-arabinofuranoside', '.beta.-D-Adenosine', 'CAS-58-61-7', 'Adenocard (TN)', 'Adenoscan (TN)', 'SMR000058216', 'MEDR-640', 'Adenosine (JAN/USP)', 'SR-05000001981', 'Adenine-beta-D-arabinofuranoside', 'Adenosinum', '.beta.-D-Ribofuranoside, adenine-9', '9-.alpha.-D-Arabinofuranosyladenine', 'Anti aging', 'MFCD00065471', 'CellExosome ST', 'Anti aging ample', 'Applicell Miracle', 'b-D-Adenosine', 'Stem Cell Renew', 'SUN-Y4001', 'N6-Methylado', '1dgm', '1odi', '2fqy', '2ydo', '3axz', '4cki', '4ckj', 'Limulus Nourishing', 'Adenosine,(S)', 'Biotoc Regen Peel', 'Biotoc Regen Serum', 'Adenosine Face Mask', 'CellExosome HE SR', 'beta-delta-Adenosine', 'B.S.c Ampul', 'Biotoc Regen Ampoule', 'CAVIALLCRYSTAL', '[U-14C]adenosine', 'U-max Wrinkle Serum', '6-Amino-9.beta.-D-ribofuranosyl-9H-purine', 'Applicell Perfect Eye', 'Tissen ICM 10', 'Tissen NF 10', 'SMART RECOVERY', 'JUVEHEAL A Ampoule', 'CELLPEDIA ATADIA', 'BOTOKI V MASK', '2gl0', '3ay0', '4pd9', 'Adenosine, >=99%', 'CONJU Princess Lifting', 'JDEW GREEN MOIST', 'ADENOSINE [JAN]', 'ADENOSINE [MI]', 'Stem Cell Wrinkle Serum', 'Tenue 24k gold ampoule', '6-Amino-9-.beta.-ribofuranosyl-9H-purine', 'ADENOSINE [HSDB]', 'ADENOSINE [INCI]', 'ADENOSINE [USAN]', 'Applicell Essential Toner', 'Applicell Intensive Serum', 'Spectrum2_001257', 'Spectrum3_000288', 'ADENOSINE [VANDF]', 'AN ADC SP F', 'INTOMEDI Amplance Hydro', 'cid_191', 'Applicell Timeless Ampoule', 'purifying skin balancecream', 'SCHEMBL731', 'MUSTUS NONI AMPOULE', 'PEPPLUS WRINKLE EYE', 'YENAAN JINAEK TONER', 'bmse000061', 'bmse000996', 'Dr.Different VITALIFT A', 'Epitope ID:140947', 'Return 10 MTSSOLUTION', 'ADENOSINE [WHO-DD]', '4-Aminopyrazolo[3,4-d]pyrimidine ribonucleoside', '9-ss-D-Ribofuranosyladenine', 'MIZON PEPTIDE 500', 'FILL ME MICRO NEEDLE', 'adenosine injection, solution', 'ARMIYOU HYDROGEN SERUM', 'ARMIYOU HYDROGEN TONER', 'BSPBio_001796', '.beta.-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-', 'cid_60961', 'MLS000069638', 'MLS002153227', 'MLS006010946', 'Tosowoong Mens Booster Repair', 'INTOMEDI Amplance HydroCream', 'JDEW GREEN MOIST TONER', 'SPECTRUM1500107', 'Adenine-9-ss-D-ribofuranoside', 'Dr.Different 131 Moisturizer', 'REGID_for_CID_60961', 'SPBio_001194', 'adenine-9beta-D-Ribofuranoside', 'LANBELLE Hydrating Duo Serum', 'by Selected Recovering Almighty', 'by selected reinforce day serum', 'Callicos CellAwake Mask peptide', 'Dermall Matrix Quick Vitalizing', 'GTPL2844', '9beta-delta-Ribofuranosyladenine', 'ADENOSINE [ORANGE BOOK]', 'Dr.Different VITALIFT A Forte', 'Mamachi Moms Stretch Mark Cream', 'BDBM14487', 'KBio3_001296', '9-beta-delta-Ribofuranosyladenine', 'EA6C60C2-6AFB-4264-A2F0-541373DB950E', 'INTOMEDI FIRST AMPOULE EGF', 'JEUNESSENG EYE BAG REMOVAL', 'Madeca Rejuvenating Calming Serum', 'Niveola 3d Animal Cat Mask Pack', 'Niveola 3d Animal Dog Mask Pack', 'SMART RECOVERY FIRMING EYE', '9-.beta.-D-Ribofuranosidoadenine', '9-beta-delta-Ribofuranosidoadenine', 'adenine-9beta-delta-Ribofuranoside', 'Bio1_000437', 'Bio1_000926', 'Bio1_001415', 'by selected anti wrinkle day serum', 'HMS1920A13', 'HMS2091G13', 'HMS2235E24', 'HMS3884O04', 'Pharmakon1600-01500107', 'RUBELLI BEAUTY FACE PREMIUM', 'All Nations A D C Special Program', 'AMY30083', 'CAVIALL PERFECT REPAIR SERUM', 'MEDI HYDRO DP B TOX AMPOULE', 'MULTI FUNCTION SLEEPING PACK', 'Nmc Staypot Double Programing Cream', 'SMART RECOVERY FIRMING SERUM', 'Super Amazing Revolution For Secret', '9-beta-delta-Arabinofuranosyladenine', 'DR. GLODERM TABRX WRINKLETOX', 'INNER SAVE Feminine Cleansing Mist', 'MIZON PEPTIDE AMPOULE CREA M', 'Tox21_110891', '9tails Premium Wrinkle Power Lifting', 'AC7861', 'AQUATO INTENSIVE MOISTURECREAM', 'CCG-38824', 'Dr.Different CEQ Anti Oxidant Serum', 'HB2843', 'NSC755857', 'rootree Golden Tree Prestige Empress', 's1647', 'ARILAC Anti Wrinkle Mask Sheet Pack', 'BRING GREEN FRESH MASK AVOCADO', 'Dermall Matrix Neck Dermal care Mask', 'Edge Cutimal Tiger Anti-Wrinkle Mask', 'Mioggi Healing Effector Rx Collagenic', 'SMART RECOVERY HYDRATING TONER', 'THE SKIN HOUSE Wrinkle SystemCream', 'THE SKINHOUSE WRINKLE EYE PLUS', 'AKOS015888594', 'INTOMEDI FIRST AMPOULE PLACENTA', 'LOB20 CELLPEDIA ATADIA AMPOULE', 'Tox21_110891_1', 'AC-8229', 'AM83931', 'DB00640', 'Dermall Matrix Facial Dermal care Mask', 'Iaso Triple Protection Bb SPF 30 Pa', 'NSC-755857', 'SDCCGMLS-0003108.P003', 'BVBLAB SQUALAN SERUM STI CK 70', 'THE SKIN HOUSE Wrinkle System Essence', 'YOMA AMPOULE PLUS ALOE MASK PACK', '9beta-D-ribofuranosyl-9H-Purin-6-amine', 'DARYOMI STEMCELL LIFT EYE PREMIUM', 'NCGC00023673-03', 'NCGC00023673-04', 'NCGC00023673-06', 'NCGC00023673-07', 'NCGC00023673-10', 'NCGC00023673-20', 'NCGC00178869-03', 'ReOrganic Womans Inner Care Essence Gel', 'Super Amazing Revolution For MultiLotion', 'AC-27494', 'Antibe Super Hydrating Moisturizing Cream', 'AS-12664', 'BP-58619', 'CONGJU PRINCESS LIFTING MASK SHEET', 'Dermall Matrix Eye zone Dermal care Mask', 'THE SKIN HOUSE Wrinkle CollagenEmulsion', 'THE SKIN HOUSE Wrinkle System EyeCream', 'Adenosine, Vetec(TM) reagent grade, 98%', 'for cell culture pound not>99.5%(HPLC)', 'SBI-0206673.P002', 'YOMA AMPOULE PLUS GINSENG MASK PACK', '9beta-delta-ribofuranosyl-9H-Purin-6-amine', 'DR. GLODERM TIME TO WRINKLETOX MASK', 'LOVELY GERANIUM AROMATHERAPY MASK30g', 'rootree Golden Tree Royal Resplendent Serum', '6-Amino-9beta-delta-ribofuranosyl-9H-purine', '9-.beta.-D-Ribofuranosyl-9H-purin-6-amine', '9-beta-delta-Ribofuranosyl-9H-purin-6-amine', 'A0152', 'NS00098759', 'Adenosine Injection, 6mg/2mL (3mg/mL) Vial', 'NEWSTEM Rx PENELLAGEN Deep Lifting Essence', '9H-Purin-6-amine, 9-.beta.-d-ribofuranosyl-', 'C00212', 'D00045', 'EN300-100931', 'Mioggi Magic Advanced Skin Essential Activator', 'Super Amazing Revolution For The Youth Ampoule', 'AB00384349-11', 'AB00384349_13', 'AB00384349_14', 'Adenosine, BioReagent, suitable for cell culture', 'TRIPLE CROWN CORDYCEPS SUPER ESSENCE MASK', 'VECLAT OU C.GNATURE 3 Lighty Blending Ampoule', 'Q190012', 'VECLAT OU C.GNATURE 3 Power Radiant Face Mask', '6-AMINO-9-.BETA.-D-RIBOFURANOSYL-9H-PURINE', 'SR-05000001981-1', 'SR-05000001981-2', 'MUSTUS DAILY HARVEST SQUEEZE LIFT UP MASK PACK', 'rootree Treetherapy Rejuvenating Eye and Neck Treatment', 'Z1341543331', '1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose', 'Adenosine, European Pharmacopoeia (EP) Reference Standard', 'Formycin A, from Streptomyces kaniharaensis, >=98% (HPLC)', '1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose', 'Adenosine, United States Pharmacopeia (USP) Reference Standard', 'Mefactory 3Step Piggy Nose Pore Strip Step 01 Pore Opening Sheet', 'Adenosine, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '142796-17-6', 'ACT02616', 'ALBB-032827', 'DB-022408', 'Adenine riboside; D-Adenosine', 'adenosine', 'Adenosine', '58-61-7']	267.096754	-2.7890299999999995	both	mcebio	pluskal_mce_1D2_C13_id
POMAQDQEVHXLGT-QDYYQVSOSA-N	POMAQDQEVHXLGT	COc1c(O)ccc(-c2c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1	Typhaneoside	['Typhaneoside', '104472-68-6', 'CHEMBL450526', 'EX-A8003M', 'CHEBI:191968', 'HY-N0712', 's9076', 'AKOS037514873', 'CCG-270457', 'CS-0009730', '3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one', 'MFCD31654299', 'Typhaneoside', 'Typhaneoside', '104472-68-6']	770.226944	-4.752899999999986	negative	mcebio	pluskal_mce_1D2_C13_id
QLYKJCMUNUWAGO-UHFFFAOYSA-N	QLYKJCMUNUWAGO	CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1	CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1	Taranabant racemate	['Taranabant racemate', 'MK-0364 racemate', '701977-00-6', 'Taranabant (racemate)', 'SCHEMBL501972', 'CHEMBL468313', 'QLYKJCMUNUWAGO-UHFFFAOYSA-N', 'HMS3747O11', 'BDB97700', 'MS-29578', 'N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide', '1204240-86-7', 'MK-0364 (racemate)', 'Taranabant racemate', 'Taranabant (racemate)', '701977-00-6']	515.158739	5.6328300000000056	missing	mcebio	pluskal_mce_1D2_C13_id
PGGUOGKHUUUWAF-ROUUACIJSA-N	PGGUOGKHUUUWAF	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	calpeptin	['calpeptin', '117591-20-5', 'N-Cbz-leu-nleu-al', 'Benzylcarbonyl-leu-nleu-H', 'CHEMBL92708', 'CHEBI:3330', '18X9FR245W', 'benzyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxohexan-2-yl)amino)pentan-2-yl)carbamate', 'N-Benzyloxycarbonyl-L-leucylnorleucinal', 'benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate', 'benzyl (S)-4-methyl-1-oxo-1-((S)-1-oxohexan-2-ylamino)pentan-2-ylcarbamate', 'Z-Leu-Nle-CHO', 'UNII-18X9FR245W', 'Benzyl N-[(1S)-3-methyl-1-[[(2S)-1-oxohexan-2-yl]carbamoyl]butyl]carbamate', 'benzyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate', 'Z-Leu-norleucinal', 'N-Benzyloxycarbonyl-L-leucyl-norleucinal', 'ST50826282', 'BSPBio_001518', 'KBioGR_000238', 'KBioSS_000238', 'SCHEMBL1842719', 'Calpeptin, >=98% (HPLC)', 'GTPL11643', 'KBio2_000238', 'KBio2_002806', 'KBio2_005374', 'KBio3_000475', 'KBio3_000476', 'DTXSID90922464', 'Bio2_000238', 'Bio2_000718', 'HMS1361L20', 'HMS1791L20', 'HMS1989L20', 'HMS3402L20', 'HMS3411M09', 'HMS3675M09', 'HMS3886P13', 'EX-A2217', 'BDBM50084655', 'MFCD00155623', 'PI-101', 's7396', 'AKOS024458182', 'Calpeptin - CAS 117591-20-5', 'CCG-207843', 'IDI1_033988', 'NCGC00163432-01', 'NCGC00163432-02', 'NCGC00163432-05', 'AC-35731', 'BS-14503', 'Carbamic acid, (1-(((1-formylpentyl)amino)carbonyl)-3-methylbutyl)-, phenylemthyl ester, (S-(R*,R*))-', 'Carbamic acid, (1-(((1-formylpentyl)amino)carbonyl)-3-methylbutyl)-, phenylmethyl ester, (S-(R*,R*))-', 'carbamic acid, N-((1S)-1-((((1S)-1-formylpentyl)amino)carbonyl)-3-methylbutyl)-, phenylmethyl ester', 'N-benzyloxycarbonyl-L-leucyl-L-norleucinal', 'HY-100223', 'CS-0018353', 'J-003638', 'BRD-K26134695-001-01-0', 'Q27106026', '[1-(1-Formyl-pentylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester', '[(S)-1-((S)-1-Formyl-pentylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester', '[1-((S)-(S)-1-Formyl-pentylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester', '[1-(1-Formyl-pentylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester(calpeptin)', 'benzyl N-[(1S)-1-[[(1S)-1-formylpentyl]carbamoyl]-3-methyl-butyl]carbamate', 'calpeptin', 'Calpeptin', '117591-20-5']	362.220557	3.1466900000000013	both	mcebio	pluskal_mce_1D2_C14_id
GMYLVKUGJMYTFB-UHFFFAOYSA-N	GMYLVKUGJMYTFB	CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21	CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21	cc-115	['cc-115', '1228013-15-7', '1-ethyl-7-(2-methyl-6-(1H-1,2,4-triazol-5-yl)pyridin-3-yl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one', 'CC115', 'FII75TFH5L', 'Pyrazino[2,3-b]pyrazin-2(1H)-one, 1-ethyl-3,4-dihydro-7-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-', 'CHEMBL3586573', 'CC 115', '1-Ethyl-7-(2-methyl-6-(4H-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one', '5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)pyridin-3-yl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one', '1-Ethyl-7-(2-methyl-6-(1H-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino(2,3-b)pyrazin-2(1H)-one', '1-Ethyl-7-(2-methyl-6-(4H-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino(2,3-b)pyrazin-2(1H)-one', 'Pyrazino(2,3-b)pyrazin-2(1H)-one, 1-ethyl-3,4-dihydro-7-(2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl)-', 'GMYLVKUGJMYTFB-UHFFFAOYSA-N', '1-ETHYL-7-[2-METHYL-6-(1H-1,2,4-TRIAZOL-3-YL)PYRIDIN-3-YL]-3H,4H-[1,4]DIAZINO[2,3-B]PYRAZIN-2-ONE', 'UNII-FII75TFH5L', 'SCHEMBL135765', 'CC-115 [WHO-DD]', 'SCHEMBL14877034', 'BCP16702', 'EX-A3190', 'BDBM50093082', 'MFCD29036965', 'NSC793151', 's7891', 'AKOS030526334', 'CC-115?', 'CCG-267869', 'CS-4561', 'DB12740', 'NSC-793151', 'SB19164', 'AC-31527', 'AS-74848', 'HY-16962', 'NS00073352', 'A857120', 'Q27278003', '1-ethyl-7-[2-methyl-6-(1H-1,2,4-triazol-5-yl)pyridin-3-yl]-1H,2H,3H,4H-[1,4]diazino[2,3-b]pyrazin-2-one', '4-ethyl-6-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridyl]-1,2-dihydropyrazino[2,3-b]pyrazin-3-one', '1-Ethyl-7-(2-(1H-1,2,4-triazole-3-yl)-6-methyl-5-pyridyl)-3,4-dihydropyrazino[2,3-b]pyrazine-2(1H)-one', '1-Ethyl-7-(2-methyl-6-(4h-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1h)-o', '1300118-55-1', 'CC-115 (hydrochloride)', 'CC-115 hydrochloride', '5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)pyridin-3-yl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;hydrochloride', 'CC-115 HCl', 'SCHEMBL1767621', 'BCP20709', 'HY-16962A', 'CS-5379', 'MS-26020', 'F85347', 'cc-115', 'CC-115 (hydrochloride)', '1300118-55-1']	336.144707	-0.1654499999999998	positive	mcebio	pluskal_mce_1D2_C14_id
HRRXCXABAPSOCP-UHFFFAOYSA-N	HRRXCXABAPSOCP	COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C	COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C	Ilaprazole	['Ilaprazole', '172152-36-2', 'IY-81149', 'noltec', 'Iy 81149', 'Ilaprazole [INN]', 'IY81149', '2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole', '2-[(4-METHOXY-3-METHYL-PYRIDIN-2-YL)METHYLSULFINYL]-5-PYRROL-1-YL-3H-BENZOIMIDAZOLE', '2-(((4-methoxy-3-methylpyridin-2-yl)methyl)sulfinyl)-6-(1H-pyrrol-1-yl)-1H-benzo[d]imidazole', '776Q6XX45J', '2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-Benzimidazole', 'Aldenon', '1H-Benzimidazole,2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)- (9CI)', '2-((RS)-((4-Methoxy-3-methylpyridin-2-yl)methyl)sulfinyl)-5-(1H-pyrrol-1-yl)-1H-benzimidazole', 'UNII-776Q6XX45J', 'ILAPRAZOLE [MART.]', 'ILAPRAZOLE [WHO-DD]', 'SCHEMBL1179039', 'CHEMBL2106370', 'GTPL10512', 'DTXSID10870115', 'CHEBI:135544', 'HRRXCXABAPSOCP-UHFFFAOYSA-N', 'AMY42072', 'BCP08220', 'XGA15236', 'IY81149;IY 81149;Ilaprazole', 's3666', 'AKOS025401705', 'AKOS030524778', 'CCG-268243', 'CS-6444', 'DB11964', 'IY 81149IY81149', 'AC-24701', 'BS-15650', 'HY-101664', 'FT-0704889', 'Q15051261', '2-[(4-methoxy-3-methyl-pyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1h-benzoimidazole', '2-{[(4-methoxy-3-methylpyridin-2-yl)methyl]sulfinyl}-5-(1H-pyrrol-1-yl)-1H-benzimidazole', '2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-benzimidazole; 1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)- (9CI); 2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-benzimidazole; IY 81149', 'DB-064841', '2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-5-pyrrol-1-yl-3h-benzoimidazole', '172152-50-0', 'Ilaprazole (sodium)', 'Ilaprazole sodium', 'Sodium ilaprazole', 'T8KRT8S6GR', 'Ilaprazole sodium [WHO-DD]', 'Sodiumilaprazole', 'sodium;2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-3-ide', '1H-Benzimidazole, 2-(((4-methoxy-3-methyl-2-pyridinyl)methyl)sulfinyl)-5-(1H-pyrrol-1-yl)-, sodium salt', '1H-Benzimidazole, 2-(((4-methoxy-3-methyl-2-pyridinyl)methyl)sulfinyl)-6-(1H-pyrrol-1-yl)-, sodium salt (1:1)', '1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)-, sodium salt', '1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-, sodium salt (1:1)', 'IY-81149 sodium', 'UNII-T8KRT8S6GR', 'HY-B2145', 'AKOS037515492', 'CS-0020299', 'IY-81149 (sodium)', 'Ilaprazole', 'Ilaprazole (sodium)', '172152-50-0']	366.115047	2.07515	missing	mcebio	pluskal_mce_1D2_C14_id
KDGFLJKFZUIJMX-UHFFFAOYSA-N	KDGFLJKFZUIJMX	CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	Alectinib	['Alectinib', '1256580-46-7', 'CH5424802', 'AF-802', 'CH 5424802', 'AF802', 'RO5424802', 'UNII-LIJ4CT1Z3Y', 'Alectinib (CH5424802)', 'CH-5424802', '9-ethyl-6,6-dimethyl-8-(4-morpholinopiperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile', 'LIJ4CT1Z3Y', 'AF 802', 'RO-5424802', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', 'CH5424802(Alectinib)', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', '9-Ethyl-6,6-Dimethyl-8-[4-(Morpholin-4-Yl)piperidin-1-Yl]-11-Oxo-6,11-Dihydro-5h-Benzo[b]carbazole-3-Carbonitrile', 'CHEMBL1738797', 'CHEBI:90936', 'ARQ-761', 'DTXSID50154840', '9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', 'CHEBI:62268', 'Alectinib [INN]', '5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL)-11-OXO-', '5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-', '9-ethyl-6,11-dihydro-6,6-dimethyl-8-(4-(4-morpholinyl)-1-piperidinyl)-11-oxo-5h-benzo(b)carbazole-3-carbonitrile', 'Alectinib [USAN:INN]', 'alectinibum', '9-ETHYL-6,6-DIMETHYL-8-(4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL)-11-OXO-6,11-DIHYDRO-5H-BENZO(B)CARBAZOLE-3-CARBONITRILE', 'Alectinib free base', 'EMH', 'ALECTINIB [MI]', 'Alectinib (USAN/INN)', 'ALECTINIB [USAN]', 'ALECTINIB [WHO-DD]', 'ch 5424802, Alectinib', 'MLS006010971', 'SCHEMBL896753', 'ALK Inhibitor RO5424802', 'GTPL7739', 'DTXCID7077331', 'AMY3288', 'EX-A406', 'L01XE36', 'KDGFLJKFZUIJMX-UHFFFAOYSA-N', 'CH-5424802 HCl', 'HMS3672C13', 'HMS3744I17', 'BCP02589', 'BDBM50362781', 'MFCD19440988', 'NSC764040', 'NSC764821', 'NSC794611', 'NSC799328', 'RG7853', 's2762', '1256580-46-7 (free base)', 'AKOS025290737', 'BCP9000514', 'CS-0518', 'DB11363', 'NSC-764040', 'NSC-764821', 'NSC-794611', 'NSC-799328', 'RG-7853', 'SB16515', 'NCGC00346688-01', 'NCGC00346688-03', 'NCGC00346688-04', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-', 'AC-29020', 'AS-17008', 'HY-13011', 'SMR004702775', 'NS00072879', 'CH-5424802/RG-7853', 'D10542', 'EN300-7407832', 'J-005256', 'J-519506', 'Q21099132', 'CH5424802,CAS:1256580-46-7', '9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-yl-piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5h-benzo[b]carbazol-3-carbonitril', '9-ETHYL-6,6-DIMETHYL-8-[4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL]-11-OXO-5H,6H,11H-BENZO[B]CARBAZOLE-3-CARBONITRILE', 'Alecensa', 'FT-0748626', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrileCH5424802', 'CH5424802; RO5424802; AF802', 'Alectinib', 'Alectinib', '1256580-46-7']	482.268176	3.6359900000000014	both	mcebio	pluskal_mce_1D2_C14_id
ZLCICHYECNOTGG-UHFFFAOYSA-N	ZLCICHYECNOTGG	O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21	O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21	BA-53038B	['BA-53038B', '2306195-65-1', 'AKOS040732521', 'MS-23535', 'HY-114314', 'CS-0082064', 'G12593', 'N-(3-Chlorophenyl)bicyclo[4.1.0]heptane-7-carboxamide', 'BA-53038B', 'BA-53038B', '2306195-65-1']	249.092042	3.3340900000000024	both	mcebio	pluskal_mce_1D2_C14_id
RFKQJTRWODZPHF-UHFFFAOYSA-N	RFKQJTRWODZPHF	COc1c(OC)cc2c(c1)CC[n+]1c-2c(C)c2ccc(OC)c(OC)c2c1	COc1c(OC)cc2c(c1)CC[n+]1c-2c(C)c2ccc(OC)c(OC)c2c1	Dehydrocorydaline	['Dehydrocorydaline', 'Dehydrocorydalin', '30045-16-0', '13-Methylpalmatine', 'CHEBI:81342', '2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium', 'Dibenzo[a,g]quinolizinium,5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl-', 'BRN 1556798', '7,8,13,13a-Tetradehydro-2,3,9,10-tetramethoxy-13-methylberbinium', 'Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl-', '5-21-06-00206 (Beilstein Handbook Reference)', 'CHEMBL1917176', 'SCHEMBL14513602', 'DTXSID30904183', 'EX-A6791', 'HY-N0674', 'BDBM50594956', 's9431', 'AKOS030526131', 'CCG-268242', 'BERBINIUM, 7,8,13,13a-TETRADEHYDRO-2,3,9,10-TETRAMETHOXY-13-METHYL-', 'AC-34813', 'NS00094100', 'C17790', 'A924184', 'Q-100383', 'Q27155279', '2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium', 'Dehydrocorydaline chloride', '10605-03-5', '13-Methylpalmatine chloride', 'Dehydrocorydaline (chloride)', '2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;chloride', 'NSC 297886', 'Corydaline, dehydro-, chloride', 'Palmatine, 16-methyl-, chloride', 'Dehydrocorydalinechloride', '5,6-Dihydro-13-methyl-2,3,9,10-tetramethoxydibenzo(a,g)quinolizinium chloride', '5,6-Dihydro-2,3,9,10-tetramethoxy-13-methyldibenzo(a,g)quinolizinium chloride', 'CHEMBL2270078', 'HY-N0674A', 'DTXSID00909882', 'BCP24819', 'NSC297886', 'AKOS032945001', 'CS-6061', 'NSC-297886', 'Dibenzo(a,g)quinolizinium, 5,6-dihydro-13-methyl-2,3,9,10-tetramethoxy-, chloride', 'Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl-, chloride', 'MS-26847', 'F85474', '13-Methylpalmatine chloride13-Methylpalmatine chloride', '2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium chloride', 'FT-0624497', 'A14669', '13-Methylpalmatine (chloride)', 'Dehydrocorydaline', 'Dehydrocorydaline (chloride)', '10605-03-5']	366.169985	0.92572	positive	mcebio	pluskal_mce_1D2_C14_id
RFWZESUMWJKKRN-UHFFFAOYSA-N	RFWZESUMWJKKRN	Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1	Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1	Dapiprazole	['Dapiprazole', '72822-12-9', 'Dapiprazol', 'Glamidolo', 'Reversil', 'Dapirazol', 'Dapirazolum', 'Dapiprazole [INN]', 'dapiprazolum', 'Dapirazol [INN-Spanish]', 'Dapirazolum [INN-Latin]', 'Remydrial', 'UNII-5RNZ8GJO7K', '5RNZ8GJO7K', 'Dapiprazole (INN)', '5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine', 'CHEBI:51066', '3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine', 'DTXSID90223140', '72822-12-9 (free base)', '1,2,4-Triazolo(4,3-a)pyridine, 5,6,7,8-tetrahydro-3-(2-(4-(2-methylphenyl)-1-piperazinyl)ethyl)-', 'Dapiprazol [German]', 'Dapirazol (INN-Spanish)', 'Dapirazolum (INN-Latin)', '1-(2-methylphenyl)-4-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)piperazine', '5,6,7,8-TETRAHYDRO-3-(2-(4-O-TOLYL-1-PIPERAZINYL)ETHYL))-S-TRIAZOLO(4,3-A)PYRIDINE', '3-{2-[4-(2-methylphenyl)piperazin-1-yl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine', '5,6,7,8-TETRAHYDRO-3-(2-(4-(2-METHYLPHENYL)-1-PIPERAZINYL)ETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRIDINE', 'dapiprazolo', '3-(2-(4-(2-methylphenyl)piperazin-1-yl)ethyl)-5,6,7,8-tetrahydro(1,2,4)triazolo(4,3-a)pyridine', 'DAPIPRAZOLE [MI]', 'DAPIPRAZOLE [VANDF]', 'DAPIPRAZOLE [WHO-DD]', 'SCHEMBL152543', 'GTPL7155', 'CHEMBL1201216', 'DTXCID90145631', 'S01EX02', 'HY-A0142', 'AKOS024463973', 'DB00298', '3-(2-(4-(o-Tolyl)piperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine', 'NCGC00262927-03', 'CS-0017462', 'NS00009661', 'D07775', 'EN300-18563892', 'L000681', 'Q901963', '3-(2-(4-o-tolylpiperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine', 'DB-055682', 'FT-0603131', '72822-13-0', 'Dapiprazole (hydrochloride)', 'Dapiprazole hydrochloride', 'Dapiprazole HCl', 'Rev-Eyes', 'DAPIPRAZOLEHYDROCHLORIDE', 'Dapiprazole monohydrochloride', 'AF 2139', 'Dapiprazole hydrochloride [USAN]', 'DS9UJN1I0X', 'AF-2139', 'DTXSID7048669', '72822-13-0 (HCl)', '3-(2-(4-(o-tolyl)piperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochloride', 'DTXCID4028595', 'Dapiprazole hydrochloride (USAN)', '1,2,4-Triazolo(4,3-a)pyridine, 5,6,7,8-tetrahydro-3-(2-(4-(2-methylphenyl)-1-piperazinyl)ethyl)-, monohydrochloride', '5,6,7,8-Tetrahydro-3-(2-(4-o-tolyl-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine monohydrochloride', '5,6,7,8-Tetrahydro-3-[2-[4-(2-methylphenyl)-1-piperazinyl]ethyl]-1,2,4-triazolo[4,3-a]pyridine', 'CAS-72822-13-0', 'UNII-DS9UJN1I0X', '5,6,7,8-Tetrahydro-3-[2-(4-O-tolyl-1-piperazinyl)ethyl]-S-triazolo[4,3-a]pyridine monohydrochloride', 'Rev-Eyes (TN)', 'Reversil Hydrochloride', 'Glamidolo Hydrochloride', 'SCHEMBL667604', 'CHEMBL1201044', 'HY-A0142A', 'HMS3746G11', 'BCP34410', 'Tox21_113035', 's5281', 'AKOS015966533', 'Tox21_113035_1', 'AC-8851', 'CCG-268185', 'CS-5720', 'DAPIPRAZOLE HYDROCHLORIDE [MART.]', 'DAPIPRAZOLE HYDROCHLORIDE [VANDF]', 'NCGC00262927-01', '3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochloride', '3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine,hydrochloride', '3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride', 'AS-16932', 'DAPIPRAZOLE HYDROCHLORIDE [WHO-DD]', 'DAPIPRAZOLE MONOHYDROCHLORIDE [MI]', 'Dapiprazole hydrochloride, >=98% (HPLC)', 'FT-0665471', 'D03648', 'D82527', 'DAPIPRAZOLE HYDROCHLORIDE [ORANGE BOOK]', 'A837632', 'Q27276579', '3-(2-(4-o-tolylpiperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochloride', '3-[2-[4-(2-methylphenyl)-1-piperazinyl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochloride', '5,6,7,8-TETRAHYDRO-3-(2-(4-(2-METHYLPHENYL)-1-PIPERAZINYL)ETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRIDINE MONOHYDROCHLORIDE', 'Dapiprazole', 'Dapiprazole (hydrochloride)', '72822-13-0']	325.226646	1.74278	positive	mcebio	pluskal_mce_1D2_C14_id
ASUTZQLVASHGKV-JDFRZJQESA-N	ASUTZQLVASHGKV	COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1	COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1	galanthamine	['galanthamine', 'Galantamine', '357-70-0', '(-)-Galanthamine', 'Lycoremin', 'Lycoremine', 'Jilkon', 'Galantamina', 'Galanthaminum', 'Galantamin', '(-)-Galantamine', 'Galantaminum', 'Razadyne', 'NSC 100058', 'Galantaminum [INN-Latin]', 'Galantamina [INN-Spanish]', '(+/-)-Galantamine', 'Razadyne ER', 'Bodamine', 'BRN 0093736', 'HSDB 7361', 'UNII-0D3Q044KCA', '0D3Q044KCA', 'CHEBI:42944', '(+/-)-Galanthamine', 'Reminyl (TN)', 'Galantamine, (+/-)-', 'Galanthamine, (+/-)-', 'CHEMBL659', 'NSC-100058', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro(3a,3,2-ef)(2)benzazepin-6-ol', '23173-12-8', 'DTXSID2045606', '4-27-00-02184 (Beilstein Handbook Reference)', '1T835Z585R', 'Galantaminum (INN-Latin)', 'Galantamina (INN-Spanish)', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-', 'GNT', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6,8,10(17),15-tetraen-14-ol', '(4aS,6R,8aS)-3-Methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,6S,8aR)-rel-', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4AS,6R,8AS)', '6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-', 'Galantamine (USAN/INN)', 'Galantamine [USAN:INN:BAN]', 'SR-05000001783', '1qti', 'Galanthamine, 12', 'Spectrum_001271', '1dx6', 'GALANTAMINE [MI]', 'Prestwick0_000588', 'Prestwick1_000588', 'Prestwick2_000588', 'Prestwick3_000588', 'Spectrum3_001738', 'Spectrum4_000839', 'Spectrum5_001673', 'GALANTAMINE [INN]', 'GALANTAMINE [HSDB]', 'GALANTAMINE [USAN]', 'Probes1_000055', 'Probes2_000395', 'GALANTAMINE [VANDF]', 'SCHEMBL2577', 'BSPBio_000436', 'BSPBio_003416', 'GALANTAMINE [WHO-DD]', 'KBioGR_001417', 'KBioSS_001751', 'BIDD:GT0517', 'DivK1c_000590', 'SPBio_002655', 'BPBio1_000480', 'GTPL6693', 'SCHEMBL3293474', 'UNII-1T835Z585R', 'ASUTZQLVASHGKV-JDFRZJQESA-', 'BDBM10404', 'KBio1_000590', 'KBio2_001751', 'KBio2_004319', 'KBio2_006887', 'KBio3_002636', 'N06DA04', 'ASUTZQLVASHGKV-JDFRZJQESA-N', 'NINDS_000590', 'HMS2089H03', 'HMS3885C10', 'Pharmakon1600-01501202', 'MFCD00867189', 'NSC759861', 's3866', 'AKOS015965330', 'AM62710', 'CCG-212961', 'CS-1217', 'DB00674', 'NSC-759861', 'SDCCGMLS-0066737.P001', 'IDI1_000590', 'SMP1_000131', 'NCGC00017256-05', 'NCGC00017256-11', 'NCGC00017256-17', 'NCGC00024731-02', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofurol[3a,3,2,-ef][2]benzazepin-6-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-', 'AC-20240', 'AC-34328', 'AS-56354', 'HY-76299', 'SBI-0051689.P002', 'NS00003061', 'C08526', 'D04292', 'EN300-708805', 'AB00053614-09', 'AB00053614_10', 'Q412690', 'SR-05000001783-4', 'BRD-K49481516-004-03-5', 'BRD-K49481516-004-04-3', 'BRD-K49481516-004-09-2', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol', '(4aS,6R,8aS)-3-methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol', '(4aS,6R,8aS)-3-methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-(1)benzofuro(3a,3,2-ef)(2)benzazepin-6-ol', '1008759-59-8', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4A.ALPHA.,6.BETA.,8AR*)-', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aalpha,6beta,8ar*)-', 'InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1', 'galanthamine', 'Galanthamine', '357-70-0']	287.152144	0.81606	positive	mcebio	pluskal_mce_1D2_C14_id
SUBDBMMJDZJVOS-UHFFFAOYSA-N	SUBDBMMJDZJVOS	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	omeprazole	"['omeprazole', '73590-58-6', 'Losec', 'Prilosec', 'Antra', 'Audazol', 'Omeprazon', 'Mopral', 'Omapren', 'Parizac', 'Ceprandal', 'Dizprazol', 'Emeproton', 'Epirazole', 'Gastrimut', 'Gastroloc', 'Inhibitron', 'Logastric', 'Peptilcer', 'Sanamidol', 'Secrepina', 'Ulcometion', 'Belmazol', 'Dudencer', 'Gibancer', 'Indurgan', 'Inhipump', 'Miracid', 'Omepral', 'Omeprol', 'Ompanyt', 'Pepticum', 'Prazidec', 'Ramezol', 'Ulceral', 'Ulcesep', 'Ulcozol', 'Zegerid', 'Desec', 'Elgam', 'Lomac', 'Mepral', 'Omezol', 'Omisec', 'Omizac', 'Ozoken', 'Prysma', 'Ulsen', 'Ultop', 'Zefxon', 'Zimor', 'Zoltum', 'Miol', 'Ocid', 'Omed', 'OMEP', 'Omid', 'Demeprazol', 'Nopramin', 'Omezolan', 'Paprazol', 'Pepticus', 'Prazentol', 'Prazolit', 'Procelac', 'Regulacid', 'Danlox', 'Erbolin', 'Lensor', 'Morecon', 'Nilsec', 'Olexin', 'Omegast', 'Omesek', 'Ortanol', 'Proclor', 'Result', 'Ulcsep', 'Victrix', 'Zepral', 'Exter', 'Gasec', 'Ulzol', 'Tedec Ulceral', 'Omebeta 20', 'AULCER', 'Omeprazol', 'Osiren', 'Antra MUPS', 'Omez', 'Omeprazolum', 'Omerprazole', 'Gastrogard', 'Omepradex', 'H 168/68', 'Omesec', '119141-88-7', 'Omeprazol [INN-Spanish]', 'Omeprazolum [INN-Latin]', 'Nuclosina', 'Omeprazole delayed-release', '(+-)-Omeprazole', 'Omeprazole 13CD3', 'CCRIS 7099', 'HSDB 3575', 'H-168/68', 'OMZ', 'MFCD00083192', 'Prestwick_808', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole', 'NSC-751450', 'NSC-759192', 'UNII-KG60484QX9', '1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-', '6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'DTXSID6021080', 'CHEBI:77260', 'Esomeprazole sodium salt', 'KG60484QX9', '6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole', ""Aisi'aomeilazuona Esomeprazole Sodium"", '326602-80-6', 'CHEMBL1503', '2-(((3,5-Dimethyl-4-methoxy-2-pyridyl)methyl)sulfinyl)-5-methoxy-1H-benzimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole', '5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole', 'MLS000069373', 'DTXCID501080', 'ZEGERID COMPONENT OMEPRAZOLE', '73590-58-6 (free form)', 'YOSPRALA COMPONENT OMEPRAZOLE', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-3H-benzoimidazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole', 'OMEPRAZOLE COMPONENT OF ZEGERID', 'NSC 751450', 'NSC 759192', 'Omeprazole [USAN:USP:INN:BAN:JAN]', 'OMEPRAZOLE COMPONENT OF YOSPRALA', 'NCGC00016925-06', 'Esomperazole', 'SMR000058847', 'Emilok', 'CAS-73590-58-6', 'Omeprazol (INN-Spanish)', 'Omeprazolum (INN-Latin)', '5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]benzimidazole', 'OMEPRAZOLE (MART.)', 'OMEPRAZOLE [MART.]', '(s)-omeprazole sodium', '2-({[3,5-dimethyl-4-(methyloxy)pyridin-2-yl]methyl}sulfinyl)-5-(methyloxy)-1H-benzimidazole', 'OMEPRAZOLE (USP-RS)', 'OMEPRAZOLE [USP-RS]', '( -)-Omeprazole', '(R)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'OMEPRAZOLE (USP IMPURITY)', 'OMEPRAZOLE [USP IMPURITY]', 'Omeprazone', 'Omebeta', 'Omeprazen', 'OMEPRAZOLE (USP MONOGRAPH)', 'OMEPRAZOLE [USP MONOGRAPH]', 'Olit', 'Omeprazole (USAN:USP:INN:BAN:JAN)', 'Omeprazole Pellets', '5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '5-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole', 'Prilosec (TN)', '5-METHOXY-2-(((4-METHOXY-3,5,-DIMETHYL-2-PYRIDINYL)-METHYL)SULPHINYL)-1H-BENZIMIDAZOLE', '(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'SR-01000003003', 'omeprazolo', 'UlcerGard', 'OmeprazoleDR', 'welby omeprazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', 'Omeprazole Dr', 'SAN-15', '161796-78-7', 'careone omeprazole', 'Leader Omeprazole', 'Omeprazole, solid', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', 'AGI-010', 'Omeprazole,(S)', 'Sunmark Omeprazole', 'Topcare Omeprazole', '24 hr omeprazole', 'Omeprazole-[d3]', 'Equaline Omeprazole', 'good now omeprazole', '(RS)-6-METHOXY-2-((4-METHOXY-3,5-DIMETHYLPYRIDIN-2-YL) METHYLSULFINYL)-1H-BENZO(D)IMIDAZOLE', '(RS)-6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl) methylsulfinyl)-1H-benzo[d]imidazole', 'Care One Omeprazole', 'DG health omperazole', 'Dg Health Omeprazole', 'Omeprazole - Bio-X', 'caring mill omeprazole', 'Good Sense Omeprazole', 'Sound Body Omeprazole', 'Up and Up Omeprazole', 'DM-3458', '5-Methoxy-2-', 'Omeprazole (Prilosec)', 'Core Values Omeprazole', 'Health Mart Omeprazole', 'Members Mark Omeprazole', 'OMEPRAZOLE [MI]', 'Harris Teeter Omeprazole', 'OmeprazoleDelayed Release', 'OMEPRAZOLE [INN]', 'OMEPRAZOLE [JAN]', 'Maybridge4_002645', 'Opera_ID_1863', 'Prestwick0_000493', 'Prestwick1_000493', 'Prestwick2_000493', 'Prestwick3_000493', 'Quality Choice Omeprazole', 'Signature Care Omeprazole', '(.+/-.)-Omeprazole', 'OMEPRAZOLE [HSDB]', 'OMEPRAZOLE [USAN]', 'O0359', 'Exchange Select Omeprazole', 'Family Wellness Omeprazole', 'OMEPRAZOLE [VANDF]', 'UPCMLD-DP075', 'cid_4594', 'foster and thrive omeprazole', 'SCHEMBL1191', 'OMEPRAZOLE [WHO-DD]', 'H 16868', 'H168/68', 'Kirkland Signature Omeprazole', 'BSPBio_000385', 'Berkley and Jensen Omeprazole', 'MLS001076112', 'MLS001424148', 'MLS006010400', 'MLS006011759', 'BIDD:GT0189', 'SPBio_002306', 'BPBio1_000425', 'CHEBI:7772', 'GTPL4279', 'Omeprazole (JP17/USP/INN)', 'Esomeprazole sodium salt hydrate', 'OMEPRAZOLE [GREEN BOOK]', 'OMEPRAZOLE [ORANGE BOOK]', 'SCHEMBL11995456', 'UPCMLD-DP075:001', 'CHEBI:91766', 'Equate omeprazole delayed release', 'A02BC01', 'Good Neighbor Pharmacy Omeprazole', 'TopCare Omeprazole delayed release', 'equaline omeprazole delayed release', 'HMS1528I05', 'HMS1569D07', 'HMS2052G17', 'HMS2090E16', 'HMS2090F11', 'HMS2096D07', 'HMS2232B21', 'HMS3269D17', 'HMS3394G17', 'HMS3413J07', 'HMS3651A11', 'HMS3677J07', 'HMS3713D07', 'Pharmakon1600-01505693', '(S)-Omeprazole sodium salt hydrate', 'AMY30573', 'BCP05852', 'BCP13592', 'BCP21299', 'HY-B0113', '2,3,5-Trimethylpyridine/Omeprazole', 'Tox21_110686', 'Tox21_200509', 'AC-401', 'BDBM50103597', 'BDBM50241343', 'DL-462', 'good sense omeprazole delayed release', 'MFCD23135254', 'NSC751450', 'NSC759192', 's1389', '119141-88-7 (base)', 'AKOS005066653', 'AKOS015895343', 'Tox21_110686_1', 'AC-4676', 'CCG-101130', 'CCG-213517', 'CS-1868', 'DB00338', 'HS-0055', 'NC00380', 'IDI1_032523', 'NCGC00016925-01', 'NCGC00016925-02', 'NCGC00016925-03', 'NCGC00016925-04', 'NCGC00016925-05', 'NCGC00016925-07', 'NCGC00016925-08', 'NCGC00016925-10', 'NCGC00016925-11', 'NCGC00021522-03', 'NCGC00021522-04', 'NCGC00021522-05', 'NCGC00258063-01', 'Omeprazole, analytical reference material', 'BO164173', 'SY009746', 'SY077145', 'SBI-0206896.P001', 'Equate omeprazole delayed releaseacid reducer', 'FT-0601585', 'FT-0652860', 'FT-0653294', 'FT-0673283', 'FT-0689771', 'H 199', 'NS00003806', 'SW196942-4', '6-Methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt', 'A19447', 'C07324', 'D00455', 'EN300-117238', '668985-31-7 (Mg)', 'A837865', 'A892647', 'A937349', 'Q422210', 'SR-01000003003-4', 'SR-01000003003-7', 'SR-01000003003-8', '5-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)', 'BRD-A55962179-001-04-9', 'BRD-A55962179-001-08-0', 'BRD-A55962179-001-20-5', 'BRD-A88691025-001-07-4', 'F0001-2386', 'Z1501475006', 'Omeprazole, British Pharmacopoeia (BP) Reference Standard', 'Omeprazole, European Pharmacopoeia (EP) Reference Standard', 'Omeprazole, United States Pharmacopeia (USP) Reference Standard', '2-(3-methoxy-2,4-dimethylbenzylsulfinyl)-6-methoxy-1H-benzo[d]imidazole', '5-Methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2- pyridinyl)methyl)sulfinyl)-', 'Omeprazole, Pharmaceutical Secondary Standard; Certified Reference Material', '(+)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-sulfinyl]-1h-benzimidazole', '(-)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-sulfinyl]-1h-benzimidazole', '(RS)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '(RS)-5-Methoxy-2-(4-methoxy-3,5-dimethyl-2-pyridylmethylsulphinyl)benzimidazole', '(S)-5-Methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-3H-benzoimidazole', '1H-Benzimidazole,5-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyrdinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1 H-benzimidazole', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-(2-(4-methoxy-3,5-dimethylpyridin-2-yl)ethylsulfinyl)-1H-benzo[d]imidazole', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl- 1H-benzimidazole', '5-Methoxy-2-[(RS)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-[[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulphinyl]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulphinyl]1H-benzimidazole', '6-methoxy-2-(((4-methoxy-3,5-dimethyl pyridin-2-yl)methyl)sulfinyl)-1h-benzo[d]imidazole', '6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-1H-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4methoxy-3,5-dimethyl2-pyridinyl)methyl]sulfinyl]-1h-benzimidazole', 'Omeprazole for peak identification, European Pharmacopoeia (EP) Reference Standard', 'rac-5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '(omeprazole)5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '1H-BENZIMIDAZOLE,6-METHOXY-2-[(R)-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDINYL)METHYL]SULFINYL]-', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole (omeprazole)', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole(Omeprazole)', 'Esomeprazole', 'Nexiam', '1261395-28-1', '5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole', 'Omeprazole S-Isomer', 'BBL028172', 'STK623746', '95510-70-6', 'Omeprazole (sodium)', 'OMEPRAZOLE SODIUM', 'Esomeprazole Sodium', 'Sodium (R)-6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide', 'MFCD19705377', 'HY-B0113A', 'MFCD07802816', 'AKOS025401287', 'BO164175', 'SY108209', 'CS-0014404', 'D70375', 'sodium;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-3-ide', 'Sodium 6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide', 'H 16868 (sodium)', 'omeprazole', 'Omeprazole (sodium)', '95510-70-6']"	345.114712	1.2743599999999995	positive	mcebio	pluskal_mce_1D2_C14_id
VBTUJTGLLREMNW-UHFFFAOYSA-N	VBTUJTGLLREMNW	O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1	O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1	Senaparib	['Senaparib', '1401682-78-7', 'IMP-4297', 'Senaparib [INN]', 'IMP4297', 'MNZ4OP95CF', 'UNII-MNZ4OP95CF', '5-fluoro-1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione', '2,4(1H,3H)-Quinazolinedione, 5-fluoro-1-((4-fluoro-3-((4-(2-pyrimidinyl)-1-piperazinyl)carbonyl)phenyl)methyl)-', '5-Fluoro-1-((4-fluoro-3-((4-(2-pyrimidinyl)-1-piperazinyl)carbonyl)phenyl)methyl)-2,4(1H,3H)-quinazolinedione', 'SENAPARIB [WHO-DD]', 'CHEMBL4802152', 'SCHEMBL12822522', 'GTPL11199', 'GLXC-26911', 'IMP4297;JS109', 'AKOS040759892', 'MS-28879', 'HY-137450', 'CS-0138656', 'G17601', 'Senaparib', 'Senaparib', '1401682-78-7']	478.156495	2.650030000000001	both	mcebio	pluskal_mce_1D2_C14_id
MLYYVTUWGNIJIB-BXKDBHETSA-N	MLYYVTUWGNIJIB	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	cefazolin	['cefazolin', '25953-19-9', 'Cephazolin', 'Cefazoline', 'Cephamezine', 'Cephazoline', 'Cefamezin', 'Cephazolidin', 'Cefazolin acid', 'Cefazolina', 'Cefazolinum', 'Elzogram', 'CEZ', 'Cefazoline [INN-French]', 'Cefazolinum [INN-Latin]', 'Cefazolina [INN-Spanish]', 'Kefzol', 'HSDB 3213', 'CHEBI:474053', 'UNII-IHS69L0Y4T', 'EINECS 247-362-8', 'IHS69L0Y4T', 'BRN 4169371', '(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXSID2022753', 'J01DB04', 'Cefazolin [USP:INN:BAN]', 'DTXCID302753', 'EC 247-362-8', 'Cefazina', 'Firmacef', 'Liviclina', 'Atirin', 'Acef', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00159465-02', 'Cefazoline (INN-French)', 'Cefazolinum (INN-Latin)', 'Cefazolina (INN-Spanish)', 'CEFAZOLIN (MART.)', 'CEFAZOLIN [MART.]', 'CEFAZOLIN (USP-RS)', 'CEFAZOLIN [USP-RS]', 'SK&F-41558', 'Cefazolin (USP:INN:BAN)', '(6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CEFAZOLIN (USP MONOGRAPH)', 'CEFAZOLIN [USP MONOGRAPH]', 'Cephamezine;Cephazoline', 'Cefazolin (USP)', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-((5-methyl-1,3,4-thiadiazol-2-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR000387025', 'CAS-25953-19-9', 'NSC291561', 'Cefazolin acid,(S)', '(6R,7R)-3-(((5-Methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R-trans)-3-(((5-Methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)-amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '7-(1-(1H-)-Tetrazolylacetamido)-3-(2-(5-methyl-1,3,4-thiadiazolyl)thiomethyl)delta3-cephem-4-carboxylic acid', 'Spectrum_000106', 'CEFAZOLIN [INN]', 'CEFAZOLIN [MI]', 'CEFAZOLIN [HSDB]', 'Prestwick0_000736', 'Prestwick1_000736', 'Prestwick2_000736', 'Prestwick3_000736', 'Spectrum2_001140', 'Spectrum3_000330', 'Spectrum4_000267', 'Spectrum5_000665', 'CEFAZOLIN [VANDF]', 'Cefazolinfor culture media', 'Epitope ID:116197', 'CEFAZOLIN [WHO-DD]', 'SCHEMBL2841', 'CHEMBL1435', 'Lopac0_000274', 'BSPBio_000692', 'BSPBio_001939', 'KBioGR_000734', 'KBioSS_000546', 'MLS001032060', 'MLS001049010', 'DivK1c_000014', 'SPBio_001039', 'SPBio_002631', 'BPBio1_000762', 'GTPL10935', 'KBio1_000014', 'KBio2_000546', 'KBio2_003114', 'KBio2_005682', 'KBio3_001159', 'MLYYVTUWGNIJIB-BXKDBHETSA-N', 'NINDS_000014', 'HMS2268D15', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-, (6R,7R)-', 'HY-B1892', 'Tox21_111691', 'BDBM50370587', 's5936', 'AKOS015962265', 'Tox21_111691_1', 'DB01327', 'SDCCGSBI-0050262.P005', 'IDI1_000014', 'NCGC00022653-09', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)amino)-, (6R-trans)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-', 'AC-16010', 'BS-52943', 'Cefazolin 1000 microg/mL in Acetonitrile', 'SBI-0050262.P004', 'CS-0013954', '7-(1-(1H-)-TETRAZOLYLACETAMIDO)-3-', 'C06880', 'D02299', 'F87674', 'EN300-6731073', 'A818105', 'Q415739', 'W-107209', '(6R, 7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2- yl)thio]methyl]-8-oxo-7-[[1H-tetrazol-1- yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2- ene-2-carboxylic acid', '(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefazolin acid', '(6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-(((5-METHYL-1,3,4-THIADIAZOL-2-YL)THIO)METHYL)-8-OXO-7-(((1H-TETRAZOL-1-YL)ACETYL)AMINO)-(6R-TRANS)', 'Cefazolin; (6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; (6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SKF 41558', 'cefazolin', 'Cefazolin', '25953-19-9']	454.030014	-0.7987999999999997	positive	mcebio	pluskal_mce_1D2_C15_id
PLAVWQHGBMTMFR-UHFFFAOYSA-N	PLAVWQHGBMTMFR	Cc1cc(Nc2c(F)ccc(CC3(C(=O)O)CCN(C(=O)c4c(Cl)c(Cl)ccc4)CC3)n2)n[nH]1	Cc1cc(Nc2c(F)ccc(CC3(C(=O)O)CCN(C(=O)c4c(Cl)c(Cl)ccc4)CC3)n2)n[nH]1	TAS-119	['TAS-119', '1453099-83-6', 'TAS 119 [WHO-DD]', '6A57J83J27', 'UNII-6A57J83J27', '1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]piperidine-4-carboxylic acid', '4-Piperidinecarboxylic acid, 1-(2,3-dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-', '1-(2,3-Dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)pyridin-2-yl)methyl)piperidine-4-carboxylic acid', 'TAS119', 'CHEMBL3692206', 'SCHEMBL16341234', 'GTPL12070', 'VIC1911', 'EX-A5696', 'VIC 1911', 'example 1 [US10092556B2]', 'AKOS040754143', 'VIC-1911 (TAS-119)', 'MS-29404', 'HY-137377', 'CS-0138153', 'A936878', 'TAS-119', 'TAS-119', '1453099-83-6']	505.108373	3.9269700000000016	both	mcebio	pluskal_mce_1D2_C15_id
OMHNVUCFPJJLKD-UHFFFAOYSA-N	OMHNVUCFPJJLKD	Oc1c(O)cc(-c2nc3ccccc3c(OC3CCCC3)c2)cc1	Oc1c(O)cc(-c2nc3ccccc3c(OC3CCCC3)c2)cc1	1353224-53-9	['1353224-53-9', 'CMS-121', 'CMS121', '4-[4-(Cyclopentyloxy)quinolin-2-yl]benzene-1,2-diol', 'BW9P9F8JEY', '4-(4-cyclopentyloxyquinolin-2-yl)benzene-1,2-diol', '4-(4-(Cyclopentyloxy)-2-quinolinyl)-1,2-benzenediol', '1,2-Benzenediol, 4-(4-(cyclopentyloxy)-2-quinolinyl)-', 'UNII-BW9P9F8JEY', 'CHEMBL1951865', 'SCHEMBL14697212', 'EX-A4377', 'MFCD22192465', 'AKOS040741561', 'MS-24751', 'HY-135981', 'CS-0119097', 'G14153', '1353224-53-9', 'CMS-121', '1353224-53-9']	321.136493	2.4387300000000005	both	mcebio	pluskal_mce_1D2_C15_id
RKHSOIYWKCMPHF-UHFFFAOYSA-N	RKHSOIYWKCMPHF	COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1	COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1	RSV-IN-1	['RSV-IN-1', '861139-16-4', 'N-(2-hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide', 'ChemDiv3_006742', 'SCHEMBL16535584', 'HMS1492C10', 'STL263317', 'AKOS001692554', 'CCG-119040', 'IDI1_024652', 'MS-27553', 'HY-112673', 'CS-0061841', 'G13324', 'SR-01000087781', 'SR-01000087781-1', 'BRD-K64758094-001-01-6', 'N-(2-hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide', 'RSV-IN-1', 'RSV-IN-1', '861139-16-4']	427.131425	0.2265399999999998	positive	mcebio	pluskal_mce_1D2_C15_id
FSBUXLDOLNLABB-ISAKITKMSA-N	FSBUXLDOLNLABB	CC1OC(OC2C(O)C(OCCc3cc(O)c(O)cc3)OC(COC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Echinacoside	['Echinacoside', '82854-37-3', '[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', 'CHEBI:4745', 'I04O1DT48T', 'DTXSID0033469', 'MFCD00075695', '(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate', 'AC1NQZ1Q', 'UNII-I04O1DT48T', 'Echinacoside,(S)', 'Echinacoside Ethanolate', 'SureCN525502', 'DSSTox_CID_13469', 'ECHINACOSIDE [USP-RS]', 'Echinacoside, 98% (HPLC)', 'SCHEMBL525502', 'CHEMBL510539', 'MEGxp0_001773', 'DTXCID8013469', 'Echinacoside, analytical standard', 'HMS3885K04', 'HY-N0020', 'Tox21_200945', 's3783', 'AKOS015897141', 'CCG-270479', 'CS-3400', 'DB15488', 'NCGC00091915-01', 'NCGC00091915-02', 'NCGC00258498-01', '1ST40103', '737806-07-4', 'AC-34699', 'AS-56376', 'Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-6))-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), beta-D-', 'CAS-82854-37-3', 'NS00121415', 'Q475631', 'Echinacoside, primary pharmaceutical reference standard', 'Echinacoside, United States Pharmacopeia (USP) Reference Standard', '.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->3)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-, 4-(3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE)', '[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', '2-(3,4-dihydroxyphenyl)ethyl 6-deoxy-alpha-L-mannopyranosyl-(1-3)-[beta-D-glucopyranosyl-(1-6)]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside', 'A12039', '3,4-Dihydroxyphenethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-(3,4-dihydroxycinnamoyl)-6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside', 'Echinacoside', 'Echinacoside', '82854-37-3']	786.258244	-5.150759999999984	missing	mcebio	pluskal_mce_1D2_C15_id
UQZHJQWIISKTJN-YALINYFNSA-N	UQZHJQWIISKTJN	O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O	O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O	Sulfo-nhs-LC-biotin	['Sulfo-nhs-LC-biotin', '127062-22-0', 'Sulphosuccinimidyl-6-(biotinamido)hexanoate', 'Sulfosuccinimidyl 6-(biotinamido) Hexanoate', 'Sulfo-lc-(+)-biotin', '190598-57-3', '2,5-Dioxo-1-((6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoyl)oxy)pyrrolidine-3-sulfonic acid', 'MFCD00078534', 'sulfosuccinimidyl-6-(biotinamido)hexanoate', 'sulfosuccinimidyl 6-[biotinamido]hexanoate', 'SCHEMBL179912', 'AKOS025312386', 'BP-25514', '1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid', 'Sulfo NHS LC Biotin', 'long chain Sulfo NHS Biotin', 'Biotin-X-NHS (Water Soluble)', '191671-46-2', 'Sulfo-NHS-LC-Biotin (sodium)', 'Sodium 2,5-dioxo-1-((6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoyl)oxy)pyrrolidine-3-sulfonate', 'Biotinamidohexanoic acid 3-sulfo-N-hydroxysuccinimide ester sodium salt', 'Sulfosuccinimidyl 6-(biotinamido)hexanoate sodium salt', 'Sulfosuccinimidyl 6-(biotinamido)hexanoate', 'Sulfo-NHS-LC Biotin', 'Sulfo-NHS-LC-Biotin sodium', 'EZ-Link Sulfo-NHS-LC-Biotin', 'SCHEMBL1693977', 'HY-D0799', 'AKOS027383960', 'BP-22635', 'CS-0012224', 'sodium;1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate', 'Sodium2,5-dioxo-1-((6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoyl)oxy)pyrrolidine-3-sulfonate', 'Sulfo-nhs-LC-biotin', 'Sulfo-NHS-LC-Biotin (sodium)', '191671-46-2']	534.145421	-0.1376999999999964	positive	mcebio	pluskal_mce_1D2_C15_id
ZEXHXVOGJFGTRX-UHFFFAOYSA-N	ZEXHXVOGJFGTRX	Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl	Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl	Apcin	['Apcin', '300815-04-7', 'CHEMBL4455572', '2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl (2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl)carbamate', '2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl N-{2,2,2-trichloro-1-[(pyrimidin-2-yl)amino]ethyl}carbamate', 'CBDivE_010656', 'Probes1_000324', 'Probes2_000474', 'CBDivE_011610', 'Apcin, >=98% (HPLC)', 'SCHEMBL17264260', 'BCP33506', 'EX-A4033', 'BDBM50527906', 's9605', 'AKOS001019259', 'AKOS040759454', '2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate', 'AC-36474', 'HY-110287', 'CS-0033155', 'E73483', 'EN300-105883', 'Z56813082', '3-(2-Methyl-5-nitroimidazol-1-yl)-N-(2,2,2-trichloro-1-phenylaminoethyl)propionamide', '2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethylcarbamate', 'Apcin', 'Apcin', '300815-04-7']	437.017285	1.6083899999999998	both	mcebio	pluskal_mce_1D2_C15_id
HMMGKOVEOFBCAU-BCDBGHSCSA-N	HMMGKOVEOFBCAU	CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O	CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O	AKBA	['AKBA', '67416-61-9', '3-acetyl-11-keto-beta-boswellic acid', '3-O-Acetyl-11-keto-beta-Boswellic Acid', 'AKBA cpd', 'acetyl-11-ketoboswellic acid', 'Acetyl-11-keto-beta-boswellic acid', 'UNII-BS16QT99Q1', 'BS16QT99Q1', 'Acetyl-11-keto--boswellic acid', 'Acetyl-11-keto-beta-Boswellic Acid, Boswellia serrata', 'CHEMBL237111', 'MFCD03788777', '(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid', 'Acetyl-11-keto-b-boswellic acid', '3alpha-Acetoxy-11-oxo-12-ursen-24-oic acid', '3-O-acetyl-11-keto-boswellic acid', 'AcKBA', '(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetoxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid', '3-ACETYL-11-KETO-BETA-BOSWELLIC ACID (USP-RS)', '3-ACETYL-11-KETO-BETA-BOSWELLIC ACID [USP-RS]', 'acetyl-11-keto-boswellic acid', '3-Acetyl-11-keto-.beta.-boswellic acid', '3alpha-acetoxy-11-keto-beta-boswellic acid', 'Curator_000001', 'SCHEMBL23610472', 'CHEBI:166842', 'HMMGKOVEOFBCAU-BCDBGHSCSA-N', 'DTXSID601303401', 'HY-N0892', '3-Acetyl-11-keto-?-boswellic Acid', '3-Acetyl-11-keto-ss-boswellic acid', 'BDBM50241262', 's9024', '3-O-Acetyl-11-keto-b-boswellic acid', 'AKOS026670207', 'CCG-269792', 'CS-3736', 'ACETYL-11-OXO-beta-BOSWELLIC ACID', 'NCGC00482913-02', 'AC-34814', '3alpha-Acetyl-11-keto-beta-boswellic acid', 'ACETYL-11-OXO-.BETA.-BOSWELLIC ACID', 'ACETYL-11-KETO-.BETA.-BOSWELLIC ACID', '11-KETO-.BETA.-BOSWELLIC ACID ACETATE', '3-O-ACETYL-11-KETO-.BETA.-BOSWELLIC ACID', 'Q27274850', '3.ALPHA.-ACETOXY-11-OXO-12-URSEN-24-OIC ACID', '3.ALPHA.-ACETYL-11-KETO-.BETA.-BOSWELLIC ACID', 'Acetyl-11-keto- beta -Boswellic Acid, Boswellia serrata', '3-O-Acetyl-11-keto-beta-boswellic acid, analytical standard', '(3alpha,4beta)-3-(ACETYLOXY)-11-OXOURS-12-EN-23-OIC ACID', '(3.ALPHA.,4.BETA.)-3-(ACETYLOXY)-11-OXOURS-12-EN-23-OIC ACID', '3-O-Acetyl-11-keto-|A-boswellic acid; Acetyl-11-keto-|A-boswellic acid', '3-ACETYL-11-KETO-.BETA.-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA) [DSC]', '3-ACETYL-11-KETO-beta-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA)', '3-Acetyl-11-keto-beta-boswellic acid, United States Pharmacopeia (USP) Reference Standard', 'URS-12-EN-23-OIC ACID, 3-(ACETYLOXY)-11-OXO-, (3.ALPHA.,4.BETA.)-', '3-Acetyl-11-keto-|A-Boswellic Acid', 'Acetyl-11-keto-bet.-boswellic Acid', '11-keto-bet.-boswellic Acid Acetate', '3a-Acetyl-11-keto-bet.-boswellic Acid', '3-O-Acetyl-11-keto-bet.-boswellic Acid', '3a-Acetoxy-11-oxo-12-ursen-24-oic acid', 'BETA-BOSWELLIC ACID,3-ACETYL,11-KETO', '(3a,4bet.)-3-(Acetyloxy)-11-oxo Urs-12-en-23-oic Acid', 'Acetyl-11-keto-β-boswellic acid', 'AKBA', 'AKBA', '67416-61-9']	512.350175	6.839300000000008	both	mcebio	pluskal_mce_1D2_C15_id
LUALIOATIOESLM-UHFFFAOYSA-N	LUALIOATIOESLM	N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1	N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1	periciazine	['periciazine', 'PERICYAZINE', 'Propericiazine', '2622-26-6', 'propericyazine', 'Neuleptil', 'Piperocyanomazine', 'Nemactil', 'Neulactil', 'Periciazinum', 'Aolept', 'Periciazina', 'Periciazine [INN]', 'Bayer 1409', '10-(3-(4-Hydroxypiperidino)propyl)phenothiazine-2-carbonitrile', 'RP 8909', '2-Cyano-10-(3-(4-hydroxy-1-piperidyl)propyl)phenothiazine', 'SKF 20,716', '6909 RP', 'IC 6002', 'RP 8908', 'WH 7508', '2-Cyano-10-(3-(4-hydroxypiperidino)propyl)phenothiazine', 'Propericiazine (JAN)', 'F.I. 6145', 'SKF 20716', 'Propericiazine;RP 8909', 'Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine', 'NSC-758641', 'RP-8909', '10-(3-(4-Hydroxypiperidin-1-yl)propyl)-10H-phenothiazine-2-carbonitrile', 'CHEMBL251940', '4-Piperidinol, 1-(3-(2-cyano-10-phenothiazinyl)propyl)-', 'DTXSID5045910', 'CHEBI:31981', '10-[3-(4-hydroxypiperidin-1-yl)propyl]phenothiazine-2-carbonitrile', '10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile', 'SKF-20716', '3405M6FD73', 'NCGC00095086-01', 'PROPERICIAZINE [JAN]', 'Periciazinum [INN-Latin]', 'Periciazina [INN-Spanish]', '2-cyano-10-[3-(4-hydroxypiperidino)propyl]phenothiazine', 'Nelactil', 'Phenothiazine-2-carbonitrile, 10-(3-(4-hydroxypiperidino)propyl)-', 'Phenothiazine-2-carbonitrile, 10-[3-(4-hydroxypiperidino)propyl]-', 'Neuleptil (TN)', 'EINECS 220-071-3', 'BRN 0576739', 'Periciazin', 'Properazine', 'UNII-3405M6FD73', 'Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine [French]', '10H-Phenothiazine-2-carbonitrile, 10-[3-(4-hydroxy-1-piperidinyl)propyl]-', 'Spectrum_001614', 'starbld0016671', 'PERICYAZINE [MI]', 'Spectrum2_001604', 'Spectrum3_000748', 'Spectrum4_000210', 'Spectrum5_001747', '10-[3-(4-Hydroxy-1-piperidinyl)propyl]-10H-phenothiazine-2-carbonitrile', 'PERICYAZINE [MART.]', 'BSPBio_002336', 'KBioGR_000819', 'KBioSS_002094', 'PERICIAZINE [WHO-DD]', 'DivK1c_000874', 'SCHEMBL148422', 'SPECTRUM1503936', 'SPBio_001607', 'GTPL9216', 'DTXCID3025910', 'HMS502L16', 'KBio1_000874', 'KBio2_002094', 'KBio2_004662', 'KBio2_007230', 'KBio3_001556', 'NINDS_000874', 'HMS1922M18', 'Pharmakon1600-01503936', 'Tox21_111417', 'BDBM50346422', 'CCG-39062', 'NSC758641', 'AKOS030527553', 'DB01608', 'NSC 758641', 'RP 8909SKF 20716', 'IDI1_000874', 'NCGC00095086-02', 'NCGC00095086-03', 'NCGC00095086-04', 'HY-14263', 'MS-25843', 'CAS-2622-26-6', 'SBI-0051867.P002', 'CS-0002963', 'NS00003873', 'D01485', 'F77808', 'EN300-18531251', 'SR-01000872777', 'Q2622907', 'SR-01000872777-1', 'BRD-K89669299-001-02-7', '10-[3-(4-Hydroxy-1-piperidinyl)propyl]-10H-phenothiazine-2-carbonitrile #', 'LUALIOATIOESLM-UHFFFAOYSA-N', 'FT-0673633', 'Propericiazine; RP 8909', 'periciazine', 'Pericyazine', '2622-26-6']	365.156183	2.975830000000002	positive	mcebio	pluskal_mce_1D2_C15_id
DKPCKOKYSVPFEB-UHFFFAOYSA-N	DKPCKOKYSVPFEB	Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1	Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1	N2,N3-bis(4-fluorophenyl)quinoxaline-2,3-diamine	"['N2,N3-bis(4-fluorophenyl)quinoxaline-2,3-diamine', '195822-23-2', 'LQZ-7I', '2-N,3-N-bis(4-fluorophenyl)quinoxaline-2,3-diamine', 'ChemDiv3_003976', ""N,N'-bis(4-fluorophenyl)quinoxaline-2,3-diamine"", 'CHEMBL4635753', 'SCHEMBL23876431', 'HMS1484E16', 'MFCD00607076', 'STL432531', 'AKOS000429992', 'IDI1_021886', 'NCGC00179552-01', 'BS-46428', 'HY-136538', 'CS-0130392', 'EU-0013516', 'D81692', ""2,3-Quinoxalinediamine, N,N'-bis(4-fluorophenyl)-"", 'BRD-K25601748-001-01-6', 'N2,N3-bis(4-fluorophenyl)quinoxaline-2,3-diamine', 'LQZ-7I', '195822-23-2']"	348.118653	3.4443400000000013	both	mcebio	pluskal_mce_1D2_C15_id
JSDRRTOADPPCHY-HSQYWUDLSA-N	JSDRRTOADPPCHY	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O	quinapril	['quinapril', '85441-61-8', 'Quinaprilum [Latin]', 'Quinaprilum', 'Accuretic', 'CHEBI:8713', 'C09AA06', '(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid', 'RJ84Y44811', 'DTXSID4023547', 'CI-906', 'Quinapril (INN)', '3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, (3S)-', 'QUINAPRIL [INN]', 'QUINAPRIL (USP IMPURITY)', 'QUINAPRIL [USP IMPURITY]', '(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'CI-906 (free acid)', 'Quinapril [USP:INN:BAN]', 'UNII-RJ84Y44811', 'Quinapril (Korec)', '(3S)-2-((2S)-2-((1S)-1-ethoxycarbonyl-3-phenylpropylamino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-(N-((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-(N-((2S)-1-ethoxycarbonyl-4-phenylbutan-2-yl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-{N-[(2S)-1-ethoxycarbonyl-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '3-Isoquinolinecarboxylic acid, 2-((2S)-2-(((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, (3S)-', 'Spectrum_001597', 'QUINAPRIL [MI]', 'Spectrum2_000825', 'Spectrum3_001551', 'Spectrum4_000727', 'Spectrum5_001075', 'QUINAPRIL [VANDF]', 'QUINAPRIL [WHO-DD]', 'CHEMBL1592', 'SCHEMBL15813', 'BSPBio_003022', 'KBioGR_000994', 'KBioSS_002077', '(3S)-2-{N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'BIDD:GT0797', 'DivK1c_000710', 'SPBio_000749', 'DTXCID303547', 'GTPL6350', 'HMS502D12', 'KBio1_000710', 'KBio2_002077', 'KBio2_004645', 'KBio2_007213', 'KBio3_002522', 'NINDS_000710', 'HMS2090L05', 'BDBM50368166', 'AKOS015950821', 'DB00881', 'IDI1_000710', 'NCGC00167962-01', 'NCGC00167962-02', 'NCGC00167962-03', 'NCGC00167962-05', 'NCGC00167962-14', '(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid', '3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, (3S-(2(R*(R*)),3R*))-', 'SBI-0051931.P002', 'NS00010368', 'C07398', 'D03752', 'AB00053714-07', 'AB00053714_08', 'AB00053714_09', 'A841331', 'Q596022', 'BRD-K72222507-003-03-6', 'BRD-K72222507-003-07-7', '(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(S)-2-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'pd-109452-2', 'Quinapril Hydrochloride Hydrate', '90243-99-5', '82586-55-8', 'Quinapril (hydrochloride)', 'QUINAPRIL HYDROCHLORIDE', 'Accupril', 'QUINAPRIL HCL', 'Accuprin', 'Acequin', 'Quinazil', 'Korec', 'Hemokvin', 'Lidaltrin', 'Acuitel', 'Ectren', 'Conan', 'Accupro', 'Quinapril.HCl', 'CI906', 'CI 906', 'Quinaprilhydrochloride', 'Quinapril  hydrochloride', 'NSC-758222', 'CHEBI:8714', 'DTXSID3021221', 'Quinapril hydrochloride (Accupril)', '33067B3N2M', '(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride', '(S)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', 'Accupron', 'Acuprel', 'Continucor', 'Koretic', 'Asig', '(3S)-2-[(2S)-2-{[(2S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YL]AMINO}PROPANOYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID HYDROCHLORIDE', '(S)-2-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, 1-ethyl ester, monohydrochloride', 'DTXCID501221', '(S)-2-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', 'CAS-82586-55-8', 'Quinapril hydrochloride [USAN]', 'HSDB 7046', 'PD 109452-2', 'UNII-33067B3N2M', 'Quinapril N-Oxide', 'NCGC00094997-01', 'Accupril (TN)', '(S)-2-[(S)-N-[(S)-1-Carboxy-3-phenylpropyl]alanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, 1-ethyl ester, monohydrochloride', 'Quinapril hydrochloride [USAN:USP]', 'MFCD00889215', 'Quinapril hydrochloride;', 'SCHEMBL41404', 'MLS001076683', 'Quinapril Hydrochloride ,(S)', 'SPECTRUM1503076', 'Quinapril hydrochloride- Bio-X', 'Quinapril for system suitability', 'CHEMBL1201011', 'Quinapril for peak identification', 'HMS1922C15', 'Pharmakon1600-01503076', 'tetrahydroisoquinoline-3-carboxylic', 'HY-B0477', '2-ylamino)propanoyl)-1,2,3,4-', 'QUINAPRIL HYDROCHLORIDE [MI]', 'Tox21_111381', 'Tox21_200390', 'CCG-39543', 'NSC758222', 'Quinapril hydrochloride (JP17/USP)', 'QUINAPRIL HYDROCHLORIDE [JAN]', 's2581', 'QUINAPRIL HYDROCHLORIDE [HSDB]', 'AKOS015888532', 'Tox21_111381_1', 'AC-1655', 'NC00722', 'NSC 758222', 'QUINAPRIL HYDROCHLORIDE [MART.]', 'QUINAPRIL HYDROCHLORIDE [VANDF]', 'QUINAPRIL HYDROCHLORIDE [USP-RS]', 'QUINAPRIL HYDROCHLORIDE [WHO-DD]', 'NCGC00167962-06', 'NCGC00257944-01', '(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-, monohydrochloride, (3S-(2(R*(R*)),3R*))-', '3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, monohydrochloride, (3S-(2(R*(R*)),3R*))', 'AS-14026', 'BQ164301', 'SMR000499582', 'PD-109522', 'PD109452-2', 'QUINAPRIL HYDROCHLORIDE [ORANGE BOOK]', 'SW199393-2', 'QUINAPRIL HYDROCHLORIDE [EP MONOGRAPH]', 'QUINAPRIL HYDROCHLORIDE [USP IMPURITY]', 'C07340', 'D00459', 'EN300-175294', 'F20594', 'QUINAPRIL HYDROCHLORIDE [USP MONOGRAPH]', 'Quinapril hydrochloride, >=98% (HPLC), solid', 'A840381', 'ACCURETIC COMPONENT QUINAPRIL HYDROCHLORIDE', 'QUINARETIC COMPONENT QUINAPRIL HYDROCHLORIDE', 'SR-01000765404', 'SR-01000765404-2', 'Q27108138', 'QUINAPRIL HYDROCHLORIDE COMPONENT OF ACCURETIC', 'QUINAPRIL HYDROCHLORIDE COMPONENT OF QUINARETIC', '(S)-2-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-', 'Z2240938942', 'Quinapril hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Quinapril hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Quinapril for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Quinapril for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Quinapril Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '(3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '2-(2-((1-ETHOXYCARBONYL-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID MONOHYDROCHLORIDE(3S-(2(R*(R*)),3R*)', 'quinapril', 'Quinapril (hydrochloride)', '82586-55-8']	438.215472	2.40297	both	mcebio	pluskal_mce_1D2_C16_id
PVLJETXTTWAYEW-UHFFFAOYSA-N	PVLJETXTTWAYEW	CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1	CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1	Mizolastine	['Mizolastine', '108612-45-9', 'Mizollen', 'Zolistan', 'SL 85.0324', 'Mistamine', '2-((1-(1-(p-Fluorobenzyl)-2-benzimidazolyl)-4-piperidyl)methylamino)-4(3H)-pyrimidinone', 'Mizolastine (Mizollen)', 'MKC-431', 'CHEMBL94454', 'DTXSID5046801', 'Mistalin', '244O1F90NA', 'Mizolastine [INN]', 'NCGC00181013-01', 'Mizolastina', 'Mizolastinum', 'Mizolen', 'Zolim', '2-((1-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-yl)piperidin-4-yl)(methyl)amino)pyrimidin-4(3H)-one', '2-[(1-{1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl)(methyl)amino]-3,4-dihydropyrimidin-4-one', 'Mizolastinum [INN-Latin]', 'Mizolastina [INN-Spanish]', 'DTXCID3026801', 'C24H25FN6O', 'Zolistam', '2-((1-(1-(4-Fluorobenzyl)-1H-benzo[d]imidazol-2-yl)piperidin-4-yl)(methyl)amino)pyrimidin-4(1H)-one', '2-{1-[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]-4-piperidyl(methyl)amino}pyrimidin-4(1H)-one', 'SL-85.0324', 'Mizollen (TN)', 'CAS-108612-45-9', 'Mizolastine (JAN/INN)', 'Mizolastine [INN:BAN]', 'UNII-244O1F90NA', 'CCRIS 8410', '2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one', 'SL 850324', 'MIZOLASTINE [MI]', 'MIZOLASTINE [JAN]', 'SCHEMBL5061', 'MIZOLASTINE [MART.]', 'MIZOLASTINE [WHO-DD]', '2-[[1-[1-[(4-Fluorophenyl)methyl]benzoimidazol-2-yl]-4-piperidyl]-methyl-amino]-3H-pyrimidin-4-one', 'MLS006010068', 'MKC431', 'BDBM22877', 'CHEBI:31857', 'GTPL10102', 'PVLJETXTTWAYEW-UHFFFAOYSA-N', 'HMS3713N04', 'HY-B0164', 'Tox21_112663', 'AC-634', 'MFCD23140913', 'AKOS005145756', 'AKOS016003409', 'Tox21_112663_1', 'CCG-220621', 'CS-1997', 'DB12523', 'KS-1139', 'NCGC00344565-01', 'NCGC00344565-04', '2-((1-(1-(4-Fluorobenzyl)-1H-benzo[d]imidazol-2-yl)-piperidin-4-yl)(methyl)amino)pyrimidin-4(1H)-one', '4(1H)-Pyrimidinone, 2-((1-(1-((4-fluorophenyl)methyl)-1H-benzimidazol-2-yl)-4-piperidinyl)methylamino)-', 'SL850324', 'SMR003965484', 'SL-850324', 'FT-0628955', 'M2756', 'NS00002280', 'D01117', 'T71584', 'AB01566892_01', 'EN300-7396250', 'A801901', 'Q417830', 'J-507624', 'BRD-K21884483-001-01-1', '(4-ETHOXY-2-OXO-2,5-DIHYDRO-PYRROL-1-YL)-ACETICACID', '2-({1-[1-(4-Fluoro-benzyl)-1H-benzoimidazol-2-yl]-piperidin-4-yl}-methyl-amino)-3H-pyrimidin-4-one', '2-({1-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]-piperidin-4-yl}-methylamino)-4(1H) pyrimidinone', '2-[[1-[1-[(4-fluorophenyl)methyl]-2-benzimidazolyl]-4-piperidinyl]-methylamino]-1H-pyrimidin-6-one', '2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]- methylamino]-1H-pyrimidin-6-one', '2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methyl-amino]-1H-pyrimidin-6-one', 'Mizolastine', 'Mizolastine', '108612-45-9']	432.207388	3.067740000000001	both	mcebio	pluskal_mce_1D2_C16_id
QPKROMNIEAEFQA-UHFFFAOYSA-N	QPKROMNIEAEFQA	O=C(Nc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1	O=C(Nc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1	N-(1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide	['N-(1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide', '301675-24-1', 'IRAK-4 protein kinase inhibitor 2', 'N-(1H-benzimidazol-2-yl)-3-nitrobenzamide', 'CHEMBL210658', 'Cambridge id 7283005', 'Oprea1_144350', 'Oprea1_384876', 'MLS000418401', 'SCHEMBL3597174', 'QPKROMNIEAEFQA-UHFFFAOYSA-N', 'BMA67524', 'CS-M1436', 'BDBM50184701', 'AKOS001141441', 'AKOS001825502', 'CS-13909', 'HY-77048', 'SMR000264931', '3-nitro-N-(1H-benzoimidazol-2-yl)-benzamide', 'N-(1H-1,3-benzodiazol-2-yl)-3-nitrobenzamide', 'EN300-23511003', 'Z27666143', 'N~1~-(1,3-DIHYDRO-2H-1,3-BENZIMIDAZOL-2-YLIDEN)-3-NITROBENZAMIDE', 'STK433528', 'N-1,3-dihydro-2H-benzimidazol-2-ylidene-3-nitrobenzamide', 'N-(1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide', 'IRAK-4 protein kinase inhibitor 2', '301675-24-1']	282.07529	1.4790499999999998	both	mcebio	pluskal_mce_1D2_C16_id
IPNJQCVHNPGYOX-UHFFFAOYSA-N	IPNJQCVHNPGYOX	COC(=O)CN(c1ccc(CN(c2cc(C(=O)OC)c(OCc3ccc(C)cc3)cc2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O	COC(=O)CN(c1ccc(CN(c2cc(C(=O)OC)c(OCc3ccc(C)cc3)cc2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O	PTP1B-IN-2	['PTP1B-IN-2', '1919853-46-5', 'CHEMBL3822604', 'MDK3465', 'methyl 5-[N-({4-[N-(2-methoxy-2-oxoethyl)methanesulfonamido]phenyl}methyl)phenylmethanesulfonamido]-2-[(4-methylphenyl)methoxy]benzoate', 'SCHEMBL23924110', 'BCP30133', 'EX-A3236', 'BDBM50184997', 'ZB0035', 'AKOS037515555', 'CS-6881', 'BS-15757', 'HY-100462', 'D80626', 'PTP1B-IN-2; MDK-3465; MDK 3465', 'Methyl 5-((N-(4-(N-(2-methoxy-2-oxoethyl)methylsulfonamido)benzyl)-1-phenylmethyl)sulfonamido)-2-((4-methylbenzyl)oxy)benzoate', 'methyl 5-(N-(4-(N-(2-methoxy-2-oxoethyl)methylsulfonamido)benzyl)-1-phenylmethylsulfonamido)-2-((4-methylbenzyl)oxy)benzoate', 'methyl 5-[benzylsulfonyl-[[4-[(2-methoxy-2-oxoethyl)-methylsulfonylamino]phenyl]methyl]amino]-2-[(4-methylphenyl)methoxy]benzoate', 'PTP1B-IN-2', 'PTP1B-IN-2', '1919853-46-5']	680.186223	3.3390400000000025	both	mcebio	pluskal_mce_1D2_C16_id
CQRYARSYNCAZFO-UHFFFAOYSA-N	CQRYARSYNCAZFO	OCc1ccccc1O	OCc1ccccc1O	salicyl alcohol	['salicyl alcohol', '2-HYDROXYBENZYL ALCOHOL', '90-01-7', '2-(Hydroxymethyl)phenol', 'Saligenin', 'Benzenemethanol, 2-hydroxy-', 'o-Hydroxybenzyl alcohol', 'Saligenol', '2-Methylolphenol', 'Diathesin', 'o-Methylolphenol', '2-Hydroxymethylphenol', 'o-(Hydroxymethyl)phenol', '2-Hydroxybenzenemethanol', 'salicylic alcohol', 'Salicylalkohol', 'Salicain', '2-Hydroxybenzylalcohol', 'Benzyl alcohol, o-hydroxy-', 'alpha-Hydroxy-o-cresol', 'alpha,2-Dihydroxytoluene', '2-Hydroxybenzylalkohol', 'Salicyl alcohol [USAN]', 'NSC 3814', 'MFCD00004617', 'NSC-3814', '.alpha.-Hydroxy-o-cresol', '.alpha.,2-Dihydroxytoluene', 'FA1N0842KB', 'DTXSID9045843', 'CHEBI:16464', 'NCGC00094779-01', 'Salicyl alcohol (USAN)', 'DTXCID7025843', 'CAS-90-01-7', 'EINECS 201-960-5', 'BRN 1907195', 'salicylalcohol', 'salicylsaure', 'UNII-FA1N0842KB', 'Saligenine', 'salicyl-alcohol', 'AI3-03990', 'a,2-Toluenediol', '2-hydoxybenzyl alcohol', '2-hydroxymethyl-phenol', '2-Hydroxymethyl phenol', 'Spectrum_000944', '?2-hydroxybenzyl alcohol', '2-hydroxy benzyl alcohol', 'Spectrum2_001311', 'Spectrum3_000896', 'Spectrum4_000991', 'Spectrum5_001190', '2-(hydroxymethyl)-phenol', 'bmse000768', 'SCHEMBL15639', 'BSPBio_002510', 'KBioGR_001421', 'KBioSS_001424', 'SALICYL ALCOHOL [MI]', '4-06-00-05896 (Beilstein Handbook Reference)', 'DivK1c_000657', 'SPECTRUM1500531', 'SPBio_001401', '2-Hydroxybenzyl alcohol, 99%', 'CHEMBL280802', 'SALICYL ALCOHOL [MART.]', 'HMS502A19', 'KBio1_000657', 'KBio2_001424', 'KBio2_003992', 'KBio2_006560', 'KBio3_001812', 'NSC3814', 'SALICYL ALCOHOL [WHO-DD]', 'TOLUENE,ALPHA,2-DIHYDROXY', 'NINDS_000657', 'HMS1920P12', 'HMS2092G13', 'Pharmakon1600-01500531', 'HY-B1419', 'Tox21_111330', 'CCG-39249', 'NSC757317', 's5562', 'AKOS000249109', 'Tox21_111330_1', '2-Hydroxybenzyl alcohol Salicyl alcohol', 'BS-3756', 'CS-4863', 'NSC-757317', 'IDI1_000657', 'NCGC00094779-02', 'NCGC00094779-03', 'NCGC00094779-05', 'SY012296', 'SBI-0051508.P003', 'AM20060376', 'FT-0686378', 'H0223', 'NS00014668', 'EN300-39020', 'A26232', 'C02323', 'D05790', 'O10523', 'AB00052088_02', 'Q411687', 'SR-05000002088', '2-Hydroxybenzyl alcohol, purum, >=98.0% (HPLC)', 'SR-05000002088-1', 'W-100346', 'BRD-K08493205-001-02-3', 'F0001-2205', 'Z335244902', 'InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H', '27134-47-0', 'SA9', 'ACT08744', 'STL183340', 'DB-057178', '2-Hydroxybenzyl alcohol; Saligenin', 'salicyl alcohol', 'Salicyl alcohol', '90-01-7']	124.052429	0.3673799999999999	missing	mcebio	pluskal_mce_1D2_C16_id
HRGJTEFGFUJXIF-INIZCTEOSA-N	HRGJTEFGFUJXIF	CC(C)c1ncc(NC(=O)c2c(-c3c(F)ccc(F)c3)ccnc2N2CCC(F)C2)cc1	CC(C)c1ncc(NC(=O)c2c(-c3c(F)ccc(F)c3)ccnc2N2CC[C@H](F)C2)cc1	Nav1.1 activator 1	['Nav1.1 activator 1', '2332897-85-3', 'CHEMBL4579005', 'AKOS040733823', 'MS-27911', 'HY-126429', 'CS-0103869', 'G17506', '4-(2,5-difluorophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(6-propan-2-ylpyridin-3-yl)pyridine-3-carboxamide', 'Nav1.1 activator 1', 'Nav1.1 activator 1', '2332897-85-3']	440.182396	4.095040000000003	both	mcebio	pluskal_mce_1D2_C16_id
KNOUWGGQMADIBV-KRWDZBQOSA-N	KNOUWGGQMADIBV	CN1C(=O)C(NC(=O)c2noc(Cc3ccccc3)c2)COc2ccccc21	CN1C(=O)[C@@H](NC(=O)c2noc(Cc3ccccc3)c2)COc2ccccc21	GSK481	"['GSK481', '1622849-58-4', ""GSK'481"", 'GSK-481', '(S)-5-benzyl-N-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)isoxazole-3-carboxamide', 'CHEMBL3785703', '5-Benzyl-N-[(3s)-5-Methyl-4-Oxo-2,3,4,5-Tetrahydro-1,5-Benzoxazepin-3-Yl]-1,2-Oxazole-3-Carboxamide', 'SCHEMBL15964718', 'GSK481?', '5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide', 'EX-A2322', 'XPC84958', 'BDBM50159507', 's8169', 'AKOS030526615', 'CCG-268375', 'CS-5709', 'AC-33608', 'MS-26140', 'HY-100131', 'F85404', 'A912056', 'Q27456224', 'Z2723063796', '65U', 'J3.614.455F', 'N-(2,3,4,5-Tetrahydro-4-oxo-5-methyl-1,5-benzooxazepine-3alpha-yl)-5-benzylisoxazole-3-carboxamide', 'GSK481', 'GSK481', '1622849-58-4']"	377.137556	1.4120499999999987	positive	mcebio	pluskal_mce_1D2_C16_id
UJZQBMQZMKFSRV-RGKBJLTCSA-N	UJZQBMQZMKFSRV	O=C(C=Cc1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)O)OC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1c2c(c(O)cc1)O[C@H](c1cc(O)c(O)cc1)[C@H]2C(=O)O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O	Lithospermic acid	['Lithospermic acid', '28831-65-4', 'LITHOSPERMIC ACID A', 'UNII-100IP83JAC', '100IP83JAC', 'CHEMBL518243', '4-(3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid', 'LITHOSPERMIC ACID, (+)-', '(+)-Lithospermic acid', '(2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid', '3-Benzofurancarboxylic acid, 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-', '3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (2S,3S)-', '4-[(E)-3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid', 'monardic acid A', '(2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid', '3-BENZOFURANCARBOXYLIC ACID, 4-((1E)-3-((1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXO-1-PROPEN-1-YL)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-, (2S,3S)-', '3-BENZOFURANCARBOXYLIC ACID, 4-((1E)-3-((1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXO-1-PROPENYL)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-, (2S,3S)-', 'Lithospermic-acid', 'SCHEMBL13284084', 'DTXSID701314665', '(2S,3S)-4-[(1E)-3-[(1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY]-3-OXOPROP-1-EN-1-YL]-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID', 'HY-N0823', 'BDBM50250808', 'MFCD03427311', 's9259', 'AKOS026674259', 'CCG-269949', 'NCGC00384596-01', '4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid', 'AC-35079', 'AS-75291', 'CS-0009855', '(2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylicacid', 'Lithospermic acid', 'Lithospermic acid', '28831-65-4']	538.111126	-0.2245000000000002	negative	mcebio	pluskal_mce_1D2_C16_id
RECUKUPTGUEGMW-UHFFFAOYSA-N	RECUKUPTGUEGMW	Cc1c(O)cc(C(C)C)cc1	Cc1c(O)cc(C(C)C)cc1	CARVACROL	['CARVACROL', '5-Isopropyl-2-methylphenol', '499-75-2', 'Isopropyl-o-cresol', 'Antioxine', '2-p-Cymenol', 'o-Thymol', 'Karvakrol', '5-Isopropyl-o-cresol', 'Isothymol', '2-Hydroxy-p-cymene', 'p-Cymen-2-ol', 'Phenol, 2-methyl-5-(1-methylethyl)-', '2-Methyl-5-isopropylphenol', '3-Isopropyl-6-methylphenol', 'p-Cymene, 2-hydroxy-', '5-Isopropyl-2-methyl-phenol', 'o-Cresol, 5-isopropyl-', '2-Methyl-5-(1-methylethyl)phenol', '2-Methyl-5-(Propan-2-Yl)Phenol', '2-methyl-5-propan-2-ylphenol', '6-Methyl-3-isopropylphenol', '1-Hydroxy-2-methyl-5-isopropylbenzene', 'FEMA No. 2245', 'Phenol, 5-isopropyl-2-methyl-', 'Cymene-2-ol, p-', 'Caswell No. 511', 'Phenol, 3-isopropyl-6-methyl-', '1-Methyl-2-hydroxy-4-isopropylbenzene', 'CYMOPHENOL', 'DENTOL', 'NSC 6188', 'CCRIS 7450', 'HSDB 906', 'Oxycymol', '2-Hydroxycymene', 'NSC-6188', 'EINECS 207-889-6', 'EPA Pesticide Chemical Code 022104', 'UNII-9B1J4V995Q', 'BRN 1860514', 'CHEBI:3440', 'AI3-03438', '9B1J4V995Q', 'CHEMBL281202', 'DTXSID6042074', '2-methyl-5-propan-2-yl-phenol', '4-06-00-03331 (Beilstein Handbook Reference)', '2-Methyl-5-(1-methylethyl)-Phenol', 'MFCD00002236', 'Cymenol', 'Hydroxy-p-cymene', 'Carvacrol,(S)', 'p-Cymene-2-ol', 'Carvacrol, 98%', 'CARVACROL [FCC]', 'CARVACROL [MI]', 'CARVACROL [FHFI]', 'CARVACROL [HSDB]', 'CARVACROL [INCI]', 'CARVACROL [WHO-DD]', 'SCHEMBL24734', '3-Isopropyl-6-methyl phenol', '3-Isopropyl-6-methyl-Phenol', 'BIDD:ER0492', 'Carvacrol, analytical standard', 'O-CRESOL, 5-ISOPROPYL', 'GTPL2497', 'Carvacrol, natural, 99%, FG', 'DTXCID4022074', 'Methyl-5-(1-methylethyl)phenol', 'p-Mentha-1,3,5-trien-2-ol', 'WLN: QR B1 EY1&1', 'FEMA 2245', 'NSC6188', 'Carvacrol, >=98%, FCC, FG', 'HY-N0711', 'Tox21_301378', 'BDBM50240433', 's3788', 'AKOS000120828', 'AC-2688', 'CCG-266210', 'FS-4199', 'LMPR0102090017', 'MB00118', 'NCGC00256001-01', '1ST40100', 'CAS-499-75-2', 'Isothymol (=2-Isopropyl-4-methyl phenol)', 'Carvacrol Cymenol 5-Isopropyl-2-methylphenol', 'CS-0009729', 'FT-0627526', 'NS00004666', '2-HYDROXY-4-ISOPROPYL-1-METHYLBENZENE', 'EN300-21426', 'C09840', 'F17722', 'A827907', 'Q225543', 'Carvacrol, primary pharmaceutical reference standard', 'W-105999', 'BENZENE,2-HYDROXY,4-ISOPROPYL,1-METHYL CARVACROL', 'F8889-1978', 'Z104496566', 'BENZENE,2-HYDROXY,4-ISOPROPYL,1-METHYL   CARVACROL', 'InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H', 'S5V', 'Carvacrol Natural', 'STL453136', 'CARVACROL', 'Carvacrol', '499-75-2']	150.104465	2.2521900000000006	missing	mcebio	pluskal_mce_1D2_C16_id
LKUNXBRZDFMZOK-UHFFFAOYSA-N	LKUNXBRZDFMZOK	CCCCCCCCCC(=O)OCC(O)CO	CCCCCCCCCC(=O)OCC(O)CO	2,3-Dihydroxypropyl decanoate	['2,3-Dihydroxypropyl decanoate', 'MONOCAPRIN', '26402-22-2', '2277-23-8', 'Glyceryl monocaprate', '1-Decanoyl-rac-glycerol', 'Glyceryl caprate', 'Decanoic acid, 2,3-dihydroxypropyl ester', 'Monodecanoin', '1-Monocaprin', 'MONOCTANOIN COMPONENT B', 'Decanoin, 1-mono-', 'Decanoin, mono-', 'glycerol monocaprate', 'rac-Glycerol 1-monodecanoate', 'Glyceryl 1-caprate', 'Glyceryl-1-caprate', 'Decanoic acid, monoester with 1,2,3-propanetriol', '1-monodecanoylglycerol', 'MLS000069539', '197M6VFC1W', '11139-88-1', 'CHEMBL1595008', 'CHEBI:75551', 'MG 10:0', 'SMR000058599', '1-Monodecanoyl Glycerol', 'MFCD00056656', '69070-60-6', 'Glycerol 1-monocaprinate', 'C13H26O4', 'UNII-197M6VFC1W', '1-decanoylglycerol', '.alpha.-Monocaprin', '1-Glyceryl Caprate', '1-monocaprylglycerol', 'EINECS 247-667-6', 'Decanoic acid, monoester with glycerol', 'rac-1-decanoylglycerol', 'rac-1-monocaprylglycerol', 'Glycerol 1-monodecanoate', 'Opera_ID_1770', 'rac-1-monodecanoylglycerol', 'Glycerol alpha-Monodecanoate', 'SCHEMBL25295', 'Decanoic acid 1-monoglyceride', 'MLS001076342', '2, 3-dihydroxypropyl decanoate', 'GLYCERYL CAPRATE [INCI]', 'CHEBI:75547', '2,3-Dihydroxypropyl decanoate #', 'DTXSID40891378', 'Glyceryl monocaprate (Monocaprin)', 'Capric acid .alpha.-monoglyceride', 'LKUNXBRZDFMZOK-UHFFFAOYSA-N', 'rac-2,3-dihydroxypropyl decanoate', 'HMS2231D08', 'HMS3374D10', '1-Decanoyl-rac-glycerol, >=99%', 'MAG 10:0', 'BDBM50357392', 's6867', '(+-)-2,3-dihydroxypropyl decanoate', 'AKOS016011224', 'DS-6601', 'HY-W099617', 'NCGC00247047-01', 'NCGC00247047-02', 'BP-29816', 'HY-135117', '1-Decanoyl-rac-glycerol, analytical standard', 'CS-0109429', 'CS-0152259', 'FT-0607795', 'M1072', 'NS00013689', 'F14997', '1,2,3-PROPANETRIOL DECANOIC ACID MONOESTER', 'J-016411', 'Q27105050', 'Triglycerol trioctanoate decanoate', '65381-09-1', 'Caprylic/Capric Triglyceride', 'Caprylic capric triglycerride', 'SCHEMBL22366087', 'AKOS037645257', 'AS-59303', 'HY-135087', 'CS-0109309', '2,3-dihydroxypropyl decanoate; 2,3-dihydroxypropyl octanoate', '2,3-Dihydroxypropyl decanoate', 'Caprylic/Capric Triglyceride', '65381-09-1']	246.183109	2.0235	missing	mcebio	pluskal_mce_1D2_C16_id
NZOONKHCNQFYCI-UHFFFAOYSA-N	NZOONKHCNQFYCI	CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(OCc1nc3ccccc3cc1)cc2	CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(OCc1nc3ccccc3cc1)cc2	Quiflapon	['Quiflapon', '136668-42-3', 'MK-0591', 'Quiflapon [INN]', 'Quiflapon free acid', '3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid', 'MK 591', 'CHEMBL16596', 'L-686708', '9295C885I4', '1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-', '1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-', '3-[3-(Tert-Butylthio)-1-(4-Chlorobenzyl)-5-(Quinolin-2-Ylmethoxy)-1h-Indol-2-Yl]-2,2-Dimethylpropanoic Acid', 'MK 0591', 'L 686708', 'L-686,708', '3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid', 'UNII-9295C885I4', 'MK591 free acid', '2q7m', '3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid', '3-(tert-Butylthio)-1-(p-chlorobenzyl)-alpha,alpha-dimethyl-5-(2-quinolylmethoxy)indole-2-propionic acid', 'SCHEMBL502947', 'DTXSID20159882', 'NZOONKHCNQFYCI-UHFFFAOYSA-N', 'HMS3747O19', 'BCP06574', 'EX-A5139', 'BDBM50029559', 'MK0591', 'AKOS027420455', 'CS-0953', 'SB19076', 'NCGC00379068-01', 'AC-36773', 'HY-10037', 'MS-30490', 'FT-0716626', 'NS00123942', 'F84868', 'BRD-K39503511-001-01-3', 'Q27271487', '1H-INDOLE-2-PROPANOIC ACID, 1-((4-CHLOROPHENYL)METHYL)-3-((1,1-DIMETHYLETHYL)THIO)-.ALPHA.,.ALPHA.-DIMETHYL-5-(2-QUINOLINYLMETHOXY)-', '2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2-methyl-propionic acid', '2CS', '3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid', '3-(TERT-BUTYLTHIO)-1-(P-CHLOROBENZYL)-.ALPHA.,.ALPHA.-DIMETHYL-5-(2-QUINOLYLMETHOXY)INDOLE-2-PROPIONATE', '3-[3-(1,1-dimethylethylthio)-5-(quinolin-2-ylmethoxy)-1-(4-chlorophenylmethyl)indol-2-yl]-2,2-dimethylpropionic acid', '3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid', '3-[N-(p-Chlorobenzyl)-3-(t-butylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2, 2-dimethylpropanoic acid', '3-[n-(p-chlorobenzyl)-3-(t-butylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid', 'DB-063158', '147030-01-1', 'Quiflapon (sodium)', 'QUIFLAPON SODIUM', 'MK591', 'MK-591', 'Quiflapon Sodium [USAN]', 'MK-591 (sodium)', '321US0I5R6', 'sodium;3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate', 'Quiflapon sodium (USAN)', 'CHEMBL313489', '1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-, sodium salt (1:1)', 'UNII-321US0I5R6', 'SCHEMBL1229503', 'DTXSID10163579', 'XFA03001', 'CS-0936', 'HY-50714', 'Sodium 3-(tert-butylthio)-1-(p-chlorobenzyl)-alpha,alpha-dimethyl-5-(2-quinolylmethoxy)indole-2-propionate', 'D05671', 'F84867', 'Q27256118', '1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-, sodium salt', 'sodium 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-tert-butylsulfanyl-indol-2-yl]-2,2-dimethyl-propanoate', 'Quiflapon', 'Quiflapon (sodium)', '147030-01-1']	586.205692	7.422710000000007	both	mcebio	pluskal_mce_1D2_C17_id
AFVLVVWMAFSXCK-VMPITWQZSA-N	AFVLVVWMAFSXCK	N#CC(=Cc1ccc(O)cc1)C(=O)O	N#C/C(=C\c1ccc(O)cc1)C(=O)O	alpha-cyano-4-hydroxycinnamic acid	['alpha-cyano-4-hydroxycinnamic acid', '28166-41-8', 'a-Cyano-4-hydroxycinnamic acid', 'alpha-Cyano', '122520-77-8', '(2E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid', 'CHCA', 'alpha-CCA', 'alpha-CHCA', '(E)-2-cyano-3-(4-hydroxyphenyl)acrylic acid', '(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid', 'alpha-cyano-4-hydroxy-cinnamic acid', 'CHEBI:64340', 'MFCD00004204', '2-Propenoic acid, 2-cyano-3-(4-hydroxyphenyl)-, (2E)-', '2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid', 'CHC', 'ACCA', '4-HCCA', '2-Propenoic acid, 2-cyano-3-(4-hydroxyphenyl)-', 'Spectrum5_001633', '2-Cyano-3-(4-hydroxyphenyl)-2-propenoic acid', 'SCHEMBL26825', 'BSPBio_002260', 'MLS002207285', 'CHEMBL76602', 'BDBM4350', 'HMS500K21', 'DTXSID501018295', 'alpha -cyano-4-hydroxycinnamic acid', 'AMY11197', 'CCG-39475', 'GEO-00838', 's8612', '.alpha.-Cyano-4-hydroxycinnamic acid', '|A-cyano-4-hydroxycinnamic acid(|A-', 'AKOS000145566', 'IDI1_000219', 'a-Cyano-4-hydroxycinnamic acid(a-CHCA)', 'NCGC00094622-01', 'NCGC00094622-02', 'alpha-Cyano-4-hydroxycinnamic acid, 97%', 'alpha-Cyano-4-hydroxycinnamic acid, 99%', 'benzylidenemalononitrile (BMN) deriv. 34', 'BS-16413', 'SMR001306800', '|A-cyano-4-hydroxycinnamic acid(|A-CHCA)', '2-Cyano-3-(4-hydroxyphenyl)propenoic acid', 'HY-107641', 'CS-0029043', 'T70712', 'BRD-K60302405-001-02-9', 'BRD-K60302405-001-04-5', 'Q63391607', '(2E)-2-Cyano-3-(4-hydroxyphenyl)-2-propenoic acid #', 'alpha-Cyano-4-hydroxycinnamic acid, >=98% (TLC), powder', 'alpha-Cyano-4-hydroxycinnamic acid, purum, >=99.0% (HPLC)', 'alpha-Cyano-4-hydroxycinnamic acid, suitable for MALDI-TOF MS', 'alpha-Cyano-4-hydroxycinnamic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'alpha-Cyano-4-hydroxycinnamic acid, matrix substance for MALDI-MS, Ultra pure', '2-Cyano-3-(4-hydroxyphenyl)acrylic acid', 'BBL103553', 'STL557363', 'alpha-Cyano-4-hydroxybenzenepropenoic acid', 'α-Cyano-4-hydroxycinnamic acid', 'α-Cyano-4-hydroxycinnamate', 'alpha-cyano-4-hydroxycinnamic acid', 'α-Cyano-4-hydroxycinnamic acid', '28166-41-8']	189.042593	0.8666600000000002	negative	mcebio	pluskal_mce_1D2_C17_id
IPDFPNNPBMREIF-UHFFFAOYSA-N	IPDFPNNPBMREIF	CCCCCC1C(=O)CCC1CC(=O)OCCC	CCCCCC1C(=O)CCC1CC(=O)OCCC	158474-72-7	['158474-72-7', 'Prohydrojasmon racemate', 'Cyclopentaneacetic acid, 3-oxo-2-pentyl-, propyl ester', 'PROPYL 2-(3-OXO-2-PENTYLCYCLOPENTYL)ACETATE', 'propyl dihydrojasmonate', 'Prohydrojasmon (racemate)', 'Prohydrojasmon, isomer 1', 'SCHEMBL3245957', 'DTXSID30870056', 'IPDFPNNPBMREIF-UHFFFAOYSA-N', 'AKOS030525325', 'propyl-3-oxo-2-pentylcyclo-pentylacetate', 'AS-69767', 'Propyl (3-oxo-2-pentylcyclopentyl)acetate', 'HY-112101', 'CS-0043350', 'n-Propyl dihydrojasmonate', '158474-72-7', 'Prohydrojasmon (racemate)', '158474-72-7']	254.188195	3.5053000000000027	missing	mcebio	pluskal_mce_1D2_C17_id
DBNZTRPIBJSUIX-WAYWQWQTSA-N	DBNZTRPIBJSUIX	CC(C)Oc1ccc(-n2cnc3c2ccc(C=Cc2ccc(C(C)(C)O)cc2)c3)cc1	CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1	LHF-535	['LHF-535', '1450929-77-7', 'BET7FM8SQG', '2-[4-[(Z)-2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]propan-2-ol', 'UNII-BET7FM8SQG', 'HY-112762', 'CHEMBL4537239', 'SCHEMBL15201523', 'DBNZTRPIBJSUIX-WAYWQWQTSA-N', 'EX-A8204', 'AKOS040733056', 'MS-27130', 'CS-0063343', '(Z)-2-(4-(2-(1-(4-Isopropoxyphenyl)-1H-benzo[d]imidazol-5-yl)vinyl)phenyl)propan-2-ol', 'BENZENEMETHANOL, .ALPHA.,.ALPHA.-DIMETHYL-4-((1Z)-2-(1-(4-(1-METHYLETHOXY)PHENYL)-1H-BENZIMIDAZOL-5-YL)ETHENYL)-', 'Benzenemethanol, alpha,alpha-dimethyl-4-((1Z)-2-(1-(4-(1-methylethoxy)phenyl)-1H-benzimidazol-5-yl)ethenyl)-', 'LHF-535', 'LHF-535', '1450929-77-7']	412.215078	4.9655300000000056	positive	mcebio	pluskal_mce_1D2_C17_id
LSYANGLAZUZYFX-UHFFFAOYSA-N	LSYANGLAZUZYFX	N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1	N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1	1838651-58-3	['1838651-58-3', 'ACT-709478', 'Apinocaltamide', 'N-(1-((5-Cyanopyridin-2-yl)methyl)-1H-pyrazol-3-yl)-2-(4-(1-(trifluoromethyl)cyclopropyl)phenyl)acetamide', 'ACT 709478', '3Z7U1U8Z9E', 'ACT709478', 'Benzeneacetamide, N-[1-[(5-cyano-2-pyridinyl)methyl]-1H-pyrazol-3-yl]-4-[1-(trifluoromethyl)cyclopropyl]-', 'N-(1-((5-Cyanopyridin-2-yl)methyl)-1H-pyrazol-3-yl)-2-(4-(1-(trifluoromethyl)cyclopropyl)-phenyl)acetamide', 'N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide', 'apinocaltamida', 'apinocaltamidum', 'N-(1-((5-cyanopyridin-2-yl)methyl)pyrazol-3-yl)-2-(4-(1-(trifluoromethyl)cyclopropyl)phenyl)acetamide', 'N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide', 'N-{1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide', 'Apinocaltamide [INN]', 'UNII-3Z7U1U8Z9E', 'CHEMBL4217292', 'SCHEMBL17316866', 'C22H18F3N5O', 'GTPL12647', 'CHEBI:194340', 'LSYANGLAZUZYFX-UHFFFAOYSA-N', 'BCP30302', 'EX-A3130', 'BDBM50452245', 'NBI827104', 'AKOS037648975', 'NBI-827104', 'compound 66b [PMID: 29116786]', 'BS-16157', 'HY-112723', 'CS-0062884', 'ACT709478; ACT 709478', 'D80992', 'N-[1-[(5-cyano-2-pyridinyl)methyl]-1H-pyrazol-3-yl]-4-[1-(trifluoromethyl)cyclopropyl]-benzeneacetamide', 'N-[1-[(5-Cyano-2-pyridinyl)methyl]-1H-pyrazol-3-yl]-4-[1-(trifluoromethyl)cyclopropyl]benzeneacetamide', 'N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2- {4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide', '1838651-58-3', 'ACT-709478', '1838651-58-3']	425.146345	3.373730000000002	both	mcebio	pluskal_mce_1D2_C17_id
NRLNQCOGCKAESA-KWXKLSQISA-N	NRLNQCOGCKAESA	CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN(C)C	CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C	D-Lin-MC3-DMA	['D-Lin-MC3-DMA', '1224606-06-7', 'DLin-MC3-DMA', '(6Z,9Z,28Z,31Z)-Heptatriaconta-6,9,28,31-tetraen-19-yl 4-(dimethylamino)butanoate', 'Q0J6FQ6FKP', '[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate', 'Butanoic acid, 4-(dimethylamino)-, (10Z,13Z)-1-(9Z,12Z)-9,12-octadecadien-1-yl-10,13-nonadecadien-1-yl ester', 'DLIN-M-C3-DMA', 'MFCD31657426', 'MC3', 'UNII-Q0J6FQ6FKP', 'SCHEMBL881351', 'DLin-M-C3-DMA Bulk Liquid', 'D-Lin-MC3-DMA (MC3)', 'MC-3', 'NRLNQCOGCKAESA-KWXKLSQISA-N', 'MC-3;RV-28', 'EX-A3031', 'ZYB60606', 's6683', 'AKOS037648583', 'dilinoleylmethyl-4-dimethylaminobutyrate', 'AC-36309', 'BP-25497', 'BS-14715', 'HY-112251', 'CS-0044321', 'D80403', '(6Z,9Z,28Z,31Z)-heptatriacont-6,9,28,31-tetraene-19-yl 4-(dimethylamino)butanoate', '(6Z,9Z,28Z,31Z)-Heptatriaconta-6,9,28,31-tetraen-19-yl4-(dimethylamino)butanoate', '[6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(dimethylamino)butanoate', 'D-Lin-MC3-DMA', 'D-Lin-MC3-DMA', '1224606-06-7']	641.611081	13.647199999999977	missing	mcebio	pluskal_mce_1D2_C17_id
HRRBJVNMSRJFHQ-UHFFFAOYSA-N	HRRBJVNMSRJFHQ	COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1	COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1	naftopidil	['naftopidil', '57149-07-2', 'Flivas', 'KT-611', 'Naftopidil [INN]', 'Avishot', '1-(4-(2-methoxyphenyl)piperazin-1-yl)-3-(naphthalen-1-yloxy)propan-2-ol', 'BM-15275', 'R9PHW59SFN', 'NSC-759293', '1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(naphthalen-1-yloxy)propan-2-ol', 'CHEMBL142635', 'DTXSID5045176', 'NCGC00015718-06', 'Naftopidilum [Latin]', 'DTXCID3025176', 'Naftopidilum', 'Naftopidil hydrochloride hydrate', 'SMR000466346', 'CAS-57149-07-2', 'UNII-R9PHW59SFN', 'BRN 0629965', 'Naftopidil,(S)', 'Flivas (TN)', 'Naftopidil (Flivas)', 'NAFTOPIDIL [MI]', 'NAFTOPIDIL [JAN]', 'Prestwick0_000975', 'Prestwick1_000975', 'Prestwick2_000975', 'Prestwick3_000975', '(+-)-1-(4-(2-Methoxyphenyl)piperazinyl)-3-(1-naphthyloxy)propan-2-ol', 'Naftopidil (JP17/INN)', '(RS)-1-(4-(2-methoxyphenyl)-1-piperazinyl)-3-(1-naphthyloxy)-2-propanol', '4-(2-Methoxyphenyl)-alpha-((1-naphthalenyloxy)methyl)-1-pioerazineethanol', 'cid_4418', 'NAFTOPIDIL [MART.]', 'NAFTOPIDIL [WHO-DD]', 'Lopac0_000941', 'REGID_for_CID_4418', 'BSPBio_001009', 'MLS000759459', 'MLS001424117', 'SCHEMBL113215', 'SPBio_002920', 'BPBio1_001111', 'BDBM50773', 'CHEBI:31891', 'cid_6603044', 'HMS2051B09', 'HMS2089G07', 'HMS3393B09', 'HMS3655H21', 'HMS3884P07', 'Pharmakon1600-01506024', 'BCP21786', 'HY-B0391', '3-(naphthalen-1-yloxy)propan-2-ol', 'Tox21_110205', 'MFCD00242741', 'MFCD11046013', 'NSC759293', 's2126', '(+-)-4-(o-Methoxyphenyl)-alpha-((1-naphthyloxy)methyl)-1-piperazineethanol', '1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol', '1-Pioerazineethanol, 4-(2-methoxyphenyl)-alpha-((1-naphthalenyloxy)methyl)-', '4-(2-methoxyphenyl)-alpha-[(1-naphthalenyloxy)methyl]-1-piperazineethanol', 'AKOS002279617', 'AKOS016328058', 'Tox21_110205_1', 'BCP9000976', 'CCG-100935', 'CCG-205022', 'DB12092', 'FE-0209', 'NC00185', 'NSC 759293', 'SB19321', 'SDCCGSBI-0050915.P003', 'NCGC00015718-04', 'NCGC00015718-05', 'NCGC00015718-08', 'NCGC00015718-09', 'NCGC00015718-10', 'NCGC00015718-12', 'NCGC00015718-25', 'NCGC00024672-03', 'NCGC00024672-04', 'BN164631', '1-(4-(2-methoxyphenyl)piperazin-1-yl)-', 'SBI-0050915.P002', 'AB00514643', 'FT-0630696', 'N0832', 'SW196570-4', 'D01674', 'AB00489961-18', 'AB00489961-19', 'AB00489961_20', 'AB00489961_21', 'EN300-6492981', 'A831328', 'Q6958243', 'BRD-A01787639-300-03-7', 'BRD-A01787639-300-04-5', 'Z31369389', '1-[4-(2-Methoxyphenyl)piperazinyl]-3-(1-naphthyloxy)propan-2-ol', '1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(1-naphthalenyloxy)-2-propanol', '1-[4-(2-methoxyphenyl)piperazino]-3-(1-naphthoxy)propan-2-ol;hydrochloride', 'BM-15275; KT-611; BM 15275; KT 611; BM15275; KT611', '(+/-)-4-(O-METHOXYPHENYL)-.ALPHA.-((1-NAPHTHYLOXY)METHYL)-1-PIPERAZINEETHANOL', '1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(1-naphthalenyloxy)-2-propanol;hydrochloride', '1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxy-propan-2-ol;hydrochloride', '1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;hydrochloride', '4-(2-Methoxyphenyl)-alpha-[(1-naphthalenyloxy)methyl]-1-piperazineethanol hydrochloride hydrate', 'BBL028454', 'STL372645', 'KT-611; BM-15275', 'naftopidil', 'Naftopidil', '57149-07-2']	392.209993	1.676449999999999	positive	mcebio	pluskal_mce_1D2_C17_id
WSEKTEUGRLFBSE-UHFFFAOYSA-N	WSEKTEUGRLFBSE	Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)cccn1	Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)cccn1	936339-60-5	['936339-60-5', 'APX001A', 'E1210', 'Manogepix', 'E 1210', '(3-(3-(4-(((Pyridin-2-yl)oxy)methyl)benzyl)isoxazol-5-yl)pyridin-2-)amine', '7B1P18ID9L', 'E-1210', '3-(3-(4-((Pyridin-2-yloxy)methyl)benzyl)isoxazol-5-yl)pyridin-2-amine', 'Manogepix (E1210)', 'E-1210 (pharmaceutical)', 'UNII-7B1P18ID9L', 'SCHEMBL510522', 'APX-001A', 'CHEMBL4533578', 'WSEKTEUGRLFBSE-UHFFFAOYSA-N', 'DTXSID601045473', 'BCP33230', 'EX-A3405', 'AKOS040759249', 'E1210 ( APX001A)?', 'HY-18233', 'MS-25637', 'CS-0007309', 'Q15410951', 'E-1210; E 1210; APX001A; APX-001-A; APX 001 A', '3-(3-(4(Pyridin-2-yloxymethyl)-benzyl)-isoxazol-5yl)-pyridin-2-ylamine', '3-(3-(4-(Pyridin-2-yloxymethyl)-benzyl)-isoxazol-5-yl)-pyridin-2-ylamine', '3-[3-[[4-(2-pyridyloxymethyl)phenyl]methyl]isoxazol-5-yl]pyridin-2-amine', '(3-(3-(4-(((PYRIDIN-2-YL)OXY)METHYL)BENZYL)ISOXAZOL-5-YL)PYRIDIN-2-YL)AMINE', '2-PYRIDINAMINE, 3-(3-((4-((2-PYRIDINYLOXY)METHYL)PHENYL)METHYL)-5-ISOXAZOLYL)-', '3-(3-(4-(Pyridin-2-yloxymethyl)-benzyl)-isoxazol-5-yl)-pyridin-2-yl amine', '3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine', '3-[3-[[4-[(2-Pyridinyloxy)methyl]phenyl]methyl]-5-isoxazolyl]-2-pyridinamine', 'DB-122359', '3-[3-[4-(2-Pyridyloxymethyl)benzyl]isoxazole-5-yl]pyridine-2-amine', '936339-60-5', 'E1210', '936339-60-5']	358.142976	2.496430000000001	positive	mcebio	pluskal_mce_1D2_C17_id
JVCWPUFNLFSKFS-UHFFFAOYSA-N	JVCWPUFNLFSKFS	CCN1C(C)(C)CC(Oc2cnc(C(=O)Nc3ccc(NC(=O)Nc4noc(C(C)(C)C)c4)cc3)cc2)CC1(C)C	CCN1C(C)(C)CC(Oc2cnc(C(=O)Nc3ccc(NC(=O)Nc4noc(C(C)(C)C)c4)cc3)cc2)CC1(C)C	AC710	['AC710', '1351522-04-7', 'AC-710', 'AC 710', 'N-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}phenyl)-5-[(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy]pyridine-2-carboxamide', 'CHEMBL2206278', 'N-(4-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)phenyl)-5-((1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy)picolinamide', 'GTPL8095', 'SCHEMBL1698753', 'EX-A555', 'BCP14396', 'AC710?', 'BDBM50400602', 'MFCD25976599', 'NSC787038', 'AKOS025147321', 'CS-3415', 'NSC-787038', 'SB19144', 'NCGC00387454-02', 'AC-35877', 'AS-82371', 'DA-45824', 'HY-13493', 'A854931', 'J-690140', 'Q27074138', '5-[(1-Ethyl-2,2,6,6-tetramethyl-4-piperidinyl)oxy]-N-[4-({[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-2-pyridinecarboxamide', 'N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl)oxypyridine-2-carboxamide', 'AC 710;AC-710', 'FT-0700174', 'N-[4-[[[[5-(1,1-Dimethethylethyl)-3-isoxazolyl]amino]carbonyl]amino]phenyl]-5-[(1-ethyl-2,2,6,6-tetramethyl-4-piperidinyl)oxy]-2-pyridinecarboxamide', 'AC710', 'AC710', '1351522-04-7']	562.326754	4.970040000000004	both	mcebio	pluskal_mce_1D2_C17_id
LSONWRHLFZYHIN-UHFFFAOYSA-N	LSONWRHLFZYHIN	O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1	O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1	SB-3CT	['SB-3CT', '292605-14-2', '2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane', '2-((4-phenoxyphenylsulfonyl)methyl)thiirane', '2-(((4-Phenoxyphenyl)sulfonyl)methyl)thiirane', '(4-phenoxyphenylsulfonyl)methylthiirane', 'Thiirane, 2-[[(4-phenoxyphenyl)sulfonyl]methyl]-', 'CHEMBL483857', '2-[(4-PHENOXYBENZENESULFONYL)METHYL]THIIRANE', 'Sb 3ct Compound', 'MMP-2/MMP-9 Inhibitor IV', 'SB3CT', 'Thiirane, 1', 'IN1250', 'MLS006010722', 'Thiirane (deuterium), 1-d2', 'GTPL9509', 'SCHEMBL2684163', 'CHEBI:93782', 'DTXSID70432359', 'EX-A687', 'HMS3653B03', 'BCP10428', 'BDBM50264809', 'MFCD09836266', 's7430', 'AKOS026750307', 'CCG-267539', 'CS-3445', 'inhibitor 1 (Brown et al., 2000)', 'SB-3CT, >=98% (HPLC), powder', 'NCGC00346932-01', '2-(4-phenoxyphenylsulfonylmethyl)thiirane', 'AC-32656', 'AS-67674', 'HY-12354', 'SMR004701685', 'DS-015900', 'SW219838-1', '2-[[4-(phenoxy)phenyl]sulfonylmethyl]thiirane', 'A876501', 'J-017452', 'Q27165480', 'SB 3CT', '2-[[(4-Phenoxyphenyl)sulfonyl]methyl]thiirane', 'FT-0700278', 'SB-3CT', 'SB-3CT', '292605-14-2']	306.038436	2.3351700000000006	missing	mcebio	pluskal_mce_1D2_C17_id
MGNVWUDMMXZUDI-UHFFFAOYSA-N	MGNVWUDMMXZUDI	O=S(=O)(O)CCCS(=O)(=O)O	O=S(=O)(O)CCCS(=O)(=O)O	Eprodisate	['Eprodisate', '21668-77-9', '1,3-Propanedisulfonic acid', 'propane-1,3-disulfonic acid', 'Propane-1,3-disulfonate', 'Eprodisate [INN]', '1,3-Propanedisulfonic Acid (50-60% in Water)', 'Propane-1,3-disulphonate', '6QFP76V7S7', '?Eprodisate', 'starbld0009312', '1,3-propanesulfonic acid', '1,3-propanedisulphonic acid', 'EPRODISATE [WHO-DD]', 'UNII-6QFP76V7S7', 'SCHEMBL34216', '70% in H2O', 'propane-1, 3-disulfonic acid', 'CHEMBL2111092', 'DTXSID4048301', 'MGNVWUDMMXZUDI-UHFFFAOYSA-', 'MGNVWUDMMXZUDI-UHFFFAOYSA-N', 'WAA66877', 'MFCD00191482', 'AKOS025402717', 'DB06405', 'MS-23104', '1,3-Propanedisulfonic acid, 70% in H2O', 'HY-128849', 'CS-0100921', 'FT-0625314', 'GUANOSINE-5-TRIPHOSPHATETETRASODIUMSALT', 'D92088', 'J-014224', 'Q27265336', 'InChI=1/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)', '1,3 PROPANESULFONATE', 'Eprodisate', 'Eprodisate', '21668-77-9']	203.97623	-0.8478999999999997	negative	mcebio	pluskal_mce_1D2_C18_id
DGRJOOOHPBSAHD-UHFFFAOYSA-N	DGRJOOOHPBSAHD	CC(C)CNc1nc(NCc2csc(-c3ccccc3)n2)ncc1	CC(C)CNc1nc(NCc2csc(-c3ccccc3)n2)ncc1	1262770-73-9	['1262770-73-9', 'KHS101', 'N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine', 'KHS-101', 'KHS 101', 'N4-(2-Methylpropyl)-N2-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine', '4-N-(2-methylpropyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine', 'MLS006010727', 'CHEMBL3186037', 'SCHEMBL16921054', 'KHS 101;KHS-101', 'BCP30177', 'EX-A2746', 'AKOS026677295', '2,4-Pyrimidinediamine, N4-(2-methylpropyl)-N2-[(2-phenyl-4-thiazolyl)methyl]-', 'NCGC00345082-01', 'NCGC00345082-02', 'AC-36298', 'HY-10996', 'KHS101, >=98% (HPLC)', 'SMR004701689', 'TS-09049', 'CS-0002988', 'EN300-6497833', 'BRD-K78978711-001-02-5', 'Z2768769343', '1784282-12-7', 'KHS101 hydrochloride', 'Poloxin-2', 'KHS101 HCl', 'KHS 101 HCl', 'KHS 101 hydrochloride', '321695-37-8', '1784282-12-7 (HCl)', 'N4-Isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine hydrochloride', '4-N-(2-methylpropyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine;hydrochloride', 'BCP30178', 'HY-10996A', 's5919', 'AKOS024458400', 'AC-36299', 'BK162798', 'MS-26092', 'CS-0033241', 'EN300-19349773', 'KHS 101 hydrochloride (1262770-73-9 free base)', 'KHS-101 hydrochloride; KHS 101 hydrochloride; KHS-101 HCl; KHS 101 HCl; KHS101 HCl', 'N4-(2-Methylpropyl)-N2-[(2-phenyl-4-thiazolyl)methyl]-2,4-pyrimidinediamine hydrochloride', 'N4-(2-methylpropyl)-N2-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine hydrochloride', '1262770-73-9', 'KHS101 hydrochloride', '1784282-12-7']	339.151767	3.084150000000001	positive	mcebio	pluskal_mce_1D2_C18_id
BURHGPHDEVGCEZ-KJGLQBJMSA-N	BURHGPHDEVGCEZ	CCC(=C(c1ccc(C=CC(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1	CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1	Brilanestrant	['Brilanestrant', '1365888-06-7', 'GDC-0810', 'ARN-810', 'Brilanestrant [USAN]', '(E)-3-(4-((E)-2-(2-Chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-en-1-yl)phenyl)acrylic acid', '9MM2R1A06R', 'GDC0810', 'GDC 0810', 'UNII-9MM2R1A06R', 'CHEMBL3581693', 'RG-6046', '2-Propenoic acid, 3-[4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)-1-buten-1-yl]phenyl]-, (2E)-', '2-PROPENOIC ACID, 3-(4-((1E)-2-(2-CHLORO-4-FLUOROPHENYL)-1-(1H-INDAZOL-5-YL)-1-BUTEN-1-YL)PHENYL)-, (2E)-', 'Brilanestrant; ARN-810', 'BRILANESTRANT [INN]', 'Brilanestrant (USAN/INN)', 'SCHEMBL766995', 'BRILANESTRANT [WHO-DD]', 'ARN810', 'ARN 810', 'BURHGPHDEVGCEZ-KJGLQBJMSA-N', 'DTXSID701336037', '(2E)-3-{4-[(1E)-2-(2-CHLORO-4-FLUOROPHENYL)-1-(1H-INDAZOL-5-YL)BUT-1-EN-1-YL]PHENYL}PROP-2-ENOIC ACID', 'BCP24812', 'EX-A2378', 'BDBM50090462', 'NSC787326', 'RG6046', 's7855', 'AKOS025404916', 'CCG-269201', 'CS-4588', 'DB12253', 'NSC-787326', 'GDC-0810; Brilanestrant; ARN-810', 'AS-74849', 'Brilanestrant (GDC-0810, ARN-810)', 'HY-12864', 'NS00073368', 'D11264', 'A911587', 'Q27272746', 'Z2634828503', '(2E)-3-(4-((1E)-2-(2-CHLORO-4-FLUOROPHENYL)-1-(1H-INDAZOL- 5-YL)BUT-1-EN-1-YL)PHENYL)PROP-2-ENOIC ACID', '(2E)-3-(4-((1E)-2-(2-CHLORO-4-FLUOROPHENYL)-1-(1H-INDAZOL-5-YL)-1-BUTEN-1-YL)PHENYL)-2-PROPENOIC ACID', '(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid', 'RG 6046', 'A15958', 'ARN-810; GDC-0810', 'Brilanestrant', 'Brilanestrant', '1365888-06-7']	446.119734	6.175040000000004	both	mcebio	pluskal_mce_1D2_C18_id
CLMQBVUFKIKYLU-UHFFFAOYSA-N	CLMQBVUFKIKYLU	COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cc5ccccc5cc4)c32)c(OC)cc1	COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cc5ccccc5cc4)c32)c(OC)cc1	RBC8	['RBC8', '361185-42-4', '6-Amino-4-(2,5-dimethoxyphenyl)-3-(naphthalen-2-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile', '6-Amino-4-(2,5-dimethoxyphenyl)-1,4-dihydro-3-(2-naphthalenyl)pyrano[2,3-c]pyrazole-5-carbonitrile', '799263-28-8', '6-amino-4-(2,5-dimethoxyphenyl)-3-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile', '6-amino-4-(2,5-dimethoxyphenyl)-3-(naphthalen-2-yl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile', 'ChemDiv1_006495', 'RBC-8', '6-amino-4-(2,5-dimethoxyphenyl)-3-(naphthalen-2-yl)-2H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile', 'ChemDivAM_000146', 'RBC 8', '6-amino-4-(2,5-dimethoxyphenyl)-3-naphthalen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile', 'CHEMBL3929074', 'SCHEMBL15077993', 'HMS605H05', 'BCP16843', 'EX-A2345', 'MFCD03341241', 's7606', 'RBC8, >=98% (HPLC)', 'AKOS001669265', 'AKOS021994876', 'AKOS037515696', 'CCG-268935', 'NCGC00386422-01', 'NCGC00386422-04', 'AC-36034', 'AS-74703', 'HY-12873', 'N10900', 'A903175', 'SR-01000458597', 'SR-01000458597-1', '6-amino-4-(2,5-dimethoxyphenyl)-3-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazol-5-yl cyanide', 'RBC8', 'RBC8', '361185-42-4']	424.15354	2.16019	positive	mcebio	pluskal_mce_1D2_C18_id
JGUMTYWKIBJSTN-UHFFFAOYSA-N	JGUMTYWKIBJSTN	CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1	CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1	Ethylhexyl triazone	"['Ethylhexyl triazone', 'Octyl triazone', '88122-99-0', 'Uvinul T 150', ""Tris(2-ethylhexyl) 4,4',4''-((1,3,5-triazine-2,4,6-triyl)tris(azanediyl))tribenzoate"", '116244-12-3', 'XQN8R9SAK4', '2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate', 'MFCD09753106', ""Tris(2-ethylhexyl)-4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)tribenzoate"", ""Benzoic acid, 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)tris-, tris(2-ethylhexyl) ester"", 'Uvasorb ET', ""Benzoic acid, 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)tris-,1,1',1''-tris(2-ethylhexyl) ester"", 'Uvinul T150', 'Ethylhexyl Triazone(UV-T-150)', 'UNII-XQN8R9SAK4', 'UVT-150', ""2,4,6-trianilino-p-(carbo-2'-ethylhexyl-1'-oxy)-1,3,5-triazine"", 'C48H66N6O6', 'OCTIL TRIAZONE', 'Uvinul-T-150', 'EC 402-070-1', 'SCHEMBL62195', 'CHEMBL4462531', 'ETHYLHEXYL TRIAZONE [MI]', 'OCTYL TRIAZONE [WHO-DD]', 'DTXSID90868994', 'ETHYLHEXYL TRIAZONE [INCI]', 'AMY42004', 'BCP11409', 'ETHYLHEXYL TRIAZONE [USP-RS]', 'AKOS030228640', 'DB15469', 'DS-3287', 'Ethylhexyl triazone, analytical standard', 'NCGC00183599-01', 'SY077954', 'HY-109655', 'CS-0033785', 'E1312', 'NS00013679', 'T73032', 'Q-201502', 'Q2455834', ""2,4,6-TRIANILINO-(P-CARBO-2'-ETHYLHEXYL-1'-OXY)-1,3,5-TRIAZINE"", 'Ethylhexyl triazone, United States Pharmacopeia (USP) Reference Standard', 'UVT-150; Uvinul T 150 pound>>Ethylhexyl triazone pound>>UV-T-150', ""4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)trisbenzoic acid tris(2-ethylhexyl) ester"", ""tris(2-ethylhexyl) 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)trisbenzoate"", ""Tris(2-ethylhexyl)4,4',4''-((1,3,5-triazine-2,4,6-triyl)tris(azanediyl))tribenzoate"", 'Tris(2-ethylhexyl) 4,4 inverted exclamation mark ,4 inverted exclamation mark  inverted exclamation mark -[(1,3,5-Triazine-2,4,6-triyl)tris(azanediyl)]tribenzoate', 'Octyltriazon', 'Koptrizon', 'FT-0688084', '2,4,6-Trianilino-P-(Carbo-2-Ethylhexyl-1-Oxy)-1,3,5-Triazine', 'Ethylhexyl triazone', 'Ethylhexyl triazone', '88122-99-0']"	822.504384	9.774209999999998	missing	mcebio	pluskal_mce_1D2_C18_id
ACWKGTGIJRCOOM-MHZLTWQESA-N	ACWKGTGIJRCOOM	COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1	COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1	Atuveciclib S-Enantiomer	['Atuveciclib S-Enantiomer', 'CHEMBL4560679', 'BAY-1143572 S-Enantiomer', '(S)-ATUVECICLIB', 'BDBM50516532', 'HY-12871C', 'AKOS040732536', 'MS-26403', 'CS-0046050', 'G16397', 'A16810', '250279-81-1', 'Atuveciclib S-Enantiomer', 'Atuveciclib S-Enantiomer', '250279-81-1']	387.116524	1.94811	both	mcebio	pluskal_mce_1D2_C18_id
NVVPMZUGELHVMH-UHFFFAOYSA-N	NVVPMZUGELHVMH	CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cn(C)nc5)c4)ccnc32)ccc(C(N)=O)c1	CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cn(C)nc5)c4)ccnc32)ccc(C(N)=O)c1	TAS-116	['TAS-116', '1260533-36-5', 'Pimitespib', 'Benzamide, 3-ethyl-4-[3-(1-methylethyl)-4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-1H-pyrazolo[3,4-b]pyridin-1-yl]-', 'PLO044MUDZ', '3-ethyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide', '3-Ethyl-4-(3-(1-methylethyl)-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo(3,4-b)pyridin-1-yl)benzamide', '3-ethyl-4-(3-isopropyl-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)benzamide', 'Benzamide, 3-ethyl-4-(3-(1-methylethyl)-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo(3,4-b)pyridin-1-yl)-', 'Jeselhy', 'PIMITESPIB [INN]', 'PIMITESPIB [JAN]', 'UNII-PLO044MUDZ', 'Tas 116', 'PIMITESPIB [WHO-DD]', 'SCHEMBL2694525', 'TAS116', 'CHEMBL3661115', 'TAS116 pound>>TAS 116', 'GTPL12284', 'BDBM126083', 'BCP25132', 'EX-A2703', 'NSC780204', 's7716', 'AKOS040742680', 'DB14876', 'NSC-780204', 'SB17223', 'compound 16e [PMID: 30525599]', 'NCGC00475742-01', 'AC-36526', 'HY-15785', 'MS-28274', 'CS-0009135', 'F90320', 'A937111', 'US8779142, 102', 'TAS-116', 'TAS-116', '1260533-36-5']	454.222957	2.43881	positive	mcebio	pluskal_mce_1D2_C18_id
UDKICLZCJWQTLS-UHFFFAOYSA-N	UDKICLZCJWQTLS	CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC	CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC	Tolycaine	['Tolycaine', '3686-58-6', 'methyl 2-(2-(diethylamino)acetamido)-3-methylbenzoate', 'DTXSID8057724', 'Methyl 2-(2-(diethylamino)acetamido)-m-toluate', '12R8659YM6', 'Tolicaina', 'Benzoic acid, 2-[[(diethylamino)acetyl]amino]-3-methyl-, methyl ester', 'Tolycainum', 'Methyl 2-[2-(diethylamino)acetamido]-m-toluate', 'Tolycaine [INN:BAN]', 'Tolycainum [INN-Latin]', 'Tolicaina [INN-Spanish]', 'methyl 2-[2-(diethylamino)acetamido]-3-methylbenzoate', 'Tolycain', 'methyl 2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoate', 'UNII-12R8659YM6', 'EINECS 222-976-9', 'TOLYCAINE [INN]', 'TOLYCAINE [MI]', 'TOLYCAINE [WHO-DD]', 'SCHEMBL24653', 'CHEMBL2105549', 'DTXCID9031513', 'CHEBI:135150', 'UDKICLZCJWQTLS-UHFFFAOYSA-N', 'Tox21_113706', 'AKOS032961416', 'NCGC00249930-01', 'BS-52945', 'CAS-3686-58-6', '1ST164516', 'HY-105584', 'CS-0026284', 'NS00006338', 'Y13485', 'Ethyl2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetate', 'Q27251437', 'Methyl 2-([(diethylamino)acetyl]amino)-3-methylbenzoate #', 'Tolycaine', 'Tolycaine', '3686-58-6']	278.163043	1.5718899999999998	positive	mcebio	pluskal_mce_1D2_C18_id
LQQIVYSCPWCSSD-HSZRJFAPSA-N	LQQIVYSCPWCSSD	O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1	O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1	DEXETIMIDE	"['DEXETIMIDE', '21888-98-2', 'Tremblex', '(+)-Benzetimide', 'Dexbenzetimide', 'Benzetimide, (s)-', 'R 16470', 'R 16,470 [as hydrochloride]', '(3S)-3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione', '43477QYX3D', '(+)-2-(1-Benzyl-4-piperidyl)-2-phenylglutarimide', 'Dexbenzelimid', 'Serenone', ""(3,4'-Bipiperidine)-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, (S)-"", ""[3,4'-Bipiperidine]-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, (3S)-"", 'Dexetimidum [INN-Latin]', 'Dexetimida [INN-Spanish]', 'Dexetimida', 'Dexetimidum', 'DEXETIMIDE [MI]', '(S)-(+)-Dexetimide', 'DEXETIMIDE [INN]', 'Dexetimide (USAN/INN)', 'DEXETIMIDE [USAN]', 'DEXETIMIDE [MART.]', 'DEXETIMIDE [WHO-DD]', 'GTPL354', 'Dexetimide [USAN:INN:BAN]', 'SCHEMBL148329', 'UNII-43477QYX3D', 'R-16470 [as hydrochloride]', 'CHEMBL1908364', 'R-16470 FREE BASE', 'CHEBI:135531', 'R 16,470 FREE BASE', 'DTXSID701043218', 'BDBM50228206', 'PDSP1_000518', 'PDSP2_000516', 'AKOS040741626', 'DB08997', 'MS-25764', 'HY-105545', 'CS-0026226', 'D03711', 'Q904647', '(+)-(R)-3-(1-Benzyl-4-piperidyl)-3-phenyl-2,6-piperidindion', '(3S)-3-phenyl-3-[1-(phenylmethyl)piperidin-4-yl]piperidine-2,6-dione', '(+)-Benzetimide; (S)-(+)-Dexetimide; Dexbenzetimide', 'DEXETIMIDE', 'Dexetimide', '21888-98-2']"	362.199428	3.163780000000002	positive	mcebio	pluskal_mce_1D2_C18_id
WFOFPVXMPTVOTJ-UHFFFAOYSA-N	WFOFPVXMPTVOTJ	Cc1nnc(-c2nnc(N3CCC(Oc4c(Cl)ccc(F)c4)CC3)cc2)o1	Cc1nnc(-c2nnc(N3CCC(Oc4c(Cl)ccc(F)c4)CC3)cc2)o1	944808-88-2	['944808-88-2', 'CAY10566', '2-(6-(4-(2-chloro-5-fluorophenoxy)piperidin-1-yl)pyridazin-3-yl)-5-methyl-1,3,4-oxadiazole', 'CAY 10566', '3-[4-(2-chloro-5-fluorophenoxy)-1-piperidinyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-pyridazine', 'CHEMBL226646', '3-[4-(2-Chloro-5-fluorophenoxy)piperidin-1-yl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)pyridazine', '2-[6-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]-5-methyl-1,3,4-oxadiazole', 'C18H17ClFN5O2', 'SCHEMBL2632280', 'DTXSID80587445', 'BDBM50371060', 'MFCD11976899', 'AKOS027282702', 'CS-8077', 'AS-74348', 'HY-15823', 'A16936', '944808-88-2', 'CAY10566', '944808-88-2']	389.105481	2.39757	missing	mcebio	pluskal_mce_1D2_C18_id
KTSOHNHLOLGQCY-UHFFFAOYSA-N	KTSOHNHLOLGQCY	O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1	O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1	SBI-797812	['SBI-797812', '2237268-08-3', 'CHEMBL4846686', '1-(4-((8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)sulfonyl)phenyl)-3-(pyridin-4-ylmethyl)urea', '1-(4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl)-3-(pyridin-4-ylmethyl)urea', '1-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea', 'SCHEMBL20379301', 'EX-A3994', 'BDBM50569523', 's8980', 'AKOS040737631', 'AC-36461', 'MS-26860', 'CID 135222620', 'HY-126255', 'CS-0101080', 'SBI-797812', 'SBI-797812', '2237268-08-3']	402.136176	1.4118699999999995	both	mcebio	pluskal_mce_1D2_C19_id
IIVBFTNIGYRNQY-YQLZSBIMSA-N	IIVBFTNIGYRNQY	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	Nomegestrol acetate	['Nomegestrol acetate', '58652-20-3', 'Nomegestrol 17-acetate', 'TX 066', 'NOMAC', 'TX-066', '19-Norpregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-methyl-', 'Nomegestrol acetate [USAN]', 'ORG 10486-0', '[(8S,9S,10R,13S,14S,17R)-17-acetyl-6,13-dimethyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate', 'ORG-10486-0', 'MLS002154113', '17-alpha-Acetoxy-6-methyl-19-nor-4,6-pregnadiene-3,20-dione', '17-alpha-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione acetate', 'Nomegestrone acetate', '83J78V5W05', 'Nomegestrol acetate (USAN)', 'Lutenyl', 'Uniplant', 'Nomegestrol (acetate)', 'Lutenyl (TN)', '17-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione 17-acetate', 'EINECS 261-379-8', 'UNII-83J78V5W05', 'nomegestrol-acetate', 'Prestwick3_001033', 'SCHEMBL37517', 'BSPBio_001245', 'BPBio1_001370', 'CHEMBL1476022', '17-acetoxy-6-methyl-19-norpregna-4,6-diene-3,20-dione', 'DTXSID90207349', 'CHEBI:135564', 'IIVBFTNIGYRNQY-YQLZSBIMSA-N', 'HMS2098O07', 'HMS2230M23', 'HMS3715O07', 'BCP08358', 'NOMEGESTROL ACETATE [MART.]', 'MFCD00941390', 'NOMEGESTROL ACETATE [WHO-DD]', '19-Norpregna-4,6-diene-3,20-dione, 17-alpha-hydroxy-6-methyl-, acetate', 'AKOS015896563', 'Nomegestrol acetate, >=98% (HPLC)', 'AC-1119', 'CCG-221033', 'DB13981', 'HY-105634A', 'NCGC00179247-01', 'NCGC00179247-04', 'MS-25962', 'NOMEGESTROL ACETATE [EP MONOGRAPH]', 'SMR001233420', 'AB00514012', 'CS-0101964', 'D08281', 'G12910', 'EN300-19769276', 'SR-01000841206', 'Q7048519', 'SR-01000841206-2', 'W-105372', 'BRD-K27351809-001-02-0', '(17alpha)-17-Acetyl-6-methyl-3-oxoestra-4,6-dien-17-yl acetate', '17-ACETOXY-6-METHYL-19-NORPREGN-4,6-DIEN-3,20-DIONE', '6-METHYL-3,20-DIOXO-19-NORPREGNA-4,6-DIEN-17-YL ACETATE', 'Nomegestrol acetate, European Pharmacopoeia (EP) Reference Standard', '17-alpha-hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dioneacetate', '(1R,3aS,3bS,9aR,9bS,11aS)-1-acetyl-5,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', '(8S,9S,13S,14S,17R)-17-acetyl-6,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'NOMEGESTROL ACETATE:17alpha-Acetoxy-6alpha-methyl-19-Nor-Pregn-4,6-dien-3,20-dione', 'Nomegestrol acetate', 'Nomegestrol acetate', '58652-20-3']	370.214409	4.185200000000004	positive	mcebio	pluskal_mce_1D2_C19_id
GDTQLZHHDRRBEB-UHFFFAOYSA-N	GDTQLZHHDRRBEB	CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C	CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C	BMS-582949	['BMS-582949', '623152-17-0', 'BMS 582949', 'BMS582949', 'PS540446', 'UNII-CR743OME9E', 'CR743OME9E', 'PS-540446', 'BMS582949 free base', '4-((5-(cyclopropylcarbamoyl)-2-methylphenyl)amino)-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide', 'CHEMBL1230065', '623152-17-0 (free base)', '4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide', 'Pyrrolo(2,1-f)(1,2,4)triazine-6-carboxamide, 4-((5-((cyclopropylamino)carbonyl)-2-methylphenyl)amino)-5-methyl-n-propyl-', '4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide', '4-(5-(Cyclopropylcarbamoyl)-2-methylphenylamino)-5-methyl-N-propylpyrrolo[1,2-f][1,2,4]triazine-6-carboxamide', '3mvl', 'PS 540446', 'SCHEMBL254996', 'GTPL7838', 'DTXSID90211380', 'BCP14356', 'EX-A1265', 'YZA15217', 'BDBM50327009', 'MFCD18633248', 'NSC800997', 's8124', 'AKOS030573299', 'CCG-268724', 'DB12696', 'NSC-800997', 'AC-35395', 'HY-14305', 'PS540446; BMS582949 free base', 'TS-09431', 'CS-0003265', 'NS00072193', 'A902737', 'Q27075355', '38P', '4-((5-(cyclopropylcarbamoyl)-2-methylphenyl)amino)-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide hydrochloride;BMS-582949', '4-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino]-5-methyl-N-propylpyrrolo[5,1-f][1,2,4]triazine-6-carboxamide', 'DS-015768', '912806-16-7', 'BMS-582949 (hydrochloride)', 'BMS-582949 hydrochloride', 'BMS-582949 HCl', 'Bms582949 HCl', '3Z6GAP3R9Q', '912806-16-7 (HCl)', '4-((5-((Cyclopropylamino)carbonyl)-2-methylphenyl)amino)-5-methyl-n-propylpyrrolo(2,1-f)(1,2,4)triazine-6-carboxamide hydrochloride', '4-((5-(cyclopropylcarbamoyl)-2-methylphenyl)amino)-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide hydrochloride', 'UNII-3Z6GAP3R9Q', 'BMS 582949 hydrochloride', 'BMS 582949 HCL', 'BCP17651', 'HY-14305A', 'MFCD30187517', 'CS-5621', 'AS-35330', 'A903311', 'Q27258243', '4-((5-(cyclopropylcarbamoyl)-2-methylphenyl)amino)-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;BMS-582949 hydrochloride', '4-[5-(Cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide hydrochloride', '4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;hydrochloride', 'PYRROLO(2,1-F)(1,2,4)TRIAZINE-6-CARBOXAMIDE, 4-((5-((CYCLOPROPYLAMINO)CARBONYL)-2-METHYLPHENYL)AMINO)-5-METHYL-N-PROPYL-, HYDROCHLORIDE (1:1)', 'BMS-582949', 'BMS-582949 (hydrochloride)', '912806-16-7']	406.211724	1.92747	both	mcebio	pluskal_mce_1D2_C19_id
ISOCDPQFIXDIMS-QHCPKHFHSA-N	ISOCDPQFIXDIMS	O=C(Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1)C1CCCN1	O=C(Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1)[C@@H]1CCCN1	XL019	['XL019', '945755-56-6', '(S)-N-(4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)phenyl)pyrrolidine-2-carboxamide', 'XL-019', '(2S)-N-[4-[2-[[4-(4-Morpholinyl)phenyl]amino]-4-pyrimidinyl]phenyl]-2-pyrrolidinecarboxamide', '(2S)-N-[4-(2-{[4-(MORPHOLIN-4-YL)PHENYL]AMINO}PYRIMIDIN-4-YL)PHENYL]PYRROLIDINE-2-CARBOXAMIDE', '4L1AM42NVA', 'XL 019', '(2S)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide', '2-Pyrrolidinecarboxamide, N-(4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)phenyl)-, (2S)-', 'Pyrrolidine-2-carboxylic acid {4-[2-(4-morpholin-4-yl-phenylamino)-pyrimidin-4-yl]-phenyl}-amide', '945750-13-0', 'UNII-4L1AM42NVA', 'GTPL7971', 'SCHEMBL4382715', 'CHEMBL4294155', 'EX-A237', 'VMB75556', 'MFCD24386874', 'NSC800969', 's7036', 'AKOS027322378', 'CCG-269174', 'CS-1620', 'NSC-800969', 'NCGC00381563-04', 'NCGC00381563-08', 'NCGC00381563-09', 'AC-30229', 'AS-74627', 'HY-13775', 'SW219757-1', 'A859333', 'Q27089248', '(S)-N-(4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)phenyl)pyrrolidine-2-carboxamide', 'XL019', 'XL019', '945755-56-6']	444.227374	1.5118399999999992	positive	mcebio	pluskal_mce_1D2_C19_id
BIAVGWDGIJKWRM-FQEVSTJZSA-N	BIAVGWDGIJKWRM	CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1	CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1	Talnetant	['Talnetant', '174636-32-9', 'SB 223412', 'SB-223412', 'Talnetant [INN]', '4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]-', '3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide', '3-hydroxy-2-phenyl-n-[(1S)-1-phenylpropyl]-4-quinolinecarboxamide', 'CHEMBL10188', 'CZ3T9T146K', 'SB-2234', 'SB223412', '(S)-3-Hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide', '(-)-(S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide', 'UNII-CZ3T9T146K', 'TALNETANT [WHO-DD]', 'SCHEMBL74220', 'GTPL2132', '3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide', 'Talnetant (SB 223412)?', 'Talnetant, >=98% (HPLC)', 'DTXSID00870124', 'EX-A894', 'BIAVGWDGIJKWRM-FQEVSTJZSA-N', 'N-((S)-alpha-Ethylbenzyl)-3-hydroxy-2-phenylcinchoninamide', 'BDBM50051293', 'MFCD00944075', 'AKOS024458283', 'CS-1638', 'NCGC00370774-02', 'NCGC00370774-05', 'AC-36821', 'AS-72166', 'HY-14552', 'DB-335820', 'NS00068616', 'SB-223,412', 'A911713', '(s)-3-hydroxy-2-phenyl-n-(1-phenylpropyl)-4-quinolinecarboxamide', '(S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide', '(-)-(S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline4-carboxamide', '(S)-(-)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenyl-4-quinoline carboxamide', '(S)-(-)-N-(alpha-ethylbenzyl)-3-hydroxy-2phenyl-4-quinoline carboxamide', '(S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide', '3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid ((S)-1-phenyl-propyl)-amide', '4-Quinolinecaeboxamide, 3-hydroxy-2-phenyl-N-((1S)-1-phenylpropyl)-', '4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-(1-phenylpropyl)-, (S)-', 'N-((S)-.ALPHA.-ETHYLBENZYL)-3-HYDROXY-2-PHENYLCINCHONINAMIDE', 'Talnetant (SB 223412)', '(-)-3-Hydroxy-2-phenyl-N-[1(S)-phenylpropyl]quinoline-4-carboxamide', 'Talnetant', 'Talnetant', '174636-32-9']	382.168128	4.1082300000000025	both	mcebio	pluskal_mce_1D2_C19_id
OQQVFCKUDYMWGV-UHFFFAOYSA-N	OQQVFCKUDYMWGV	OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1	OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1	yc-1	"['yc-1', 'Lificiguat', '170632-47-0', '(5-(1-benzyl-1H-indazol-3-yl)furan-2-yl)methanol', 'YC 1', ""3-(5'-Hydroxymethyl-2'-furyl)-1-benzylindazole"", '154453-18-6', 'Lificiguat [INN]', 'C19H16N2O2', '[5-(1-benzylindazol-3-yl)furan-2-yl]methanol', '5-[1-(Phenylmethyl)-1H-indazol-3-yl]-2-furanmethanol', '515CC1WPTE', 'CHEMBL333985', ""3-(5'-Hydroxymethyl-2'-furyl)-1-benzyl indazole"", ""3-(5/'-hydroxymethyl-2/'-furyl)-1-benzylindazole"", 'NSC-728165', 'YC1', '1-Benzyl-3-(5-hydroxymethyl-2-furyl)indazole', '[5-(1-benzyl-1H-indazol-3-yl)furan-2-yl]methanol', '[5-[1-(phenylmethyl)indazol-3-yl]furan-2-yl]methanol', 'YC 1 compound', 'YC-1 compound', 'SMR000857214', 'Lificiguat(YC-1)', '[5-(1-benzyl-1h-indazol-3-yl)-2-furyl]methanol', 'SR-01000076202', 'UNII-515CC1WPTE', 'lificiguatum', 'YC-1(Lificiguat)', 'YC-1; Lificiguat', 'YC-1, powder', '2-Furanmethanol,5-[1-(phenylmethyl)-1H-indazol-3-yl]-', 'Lopac-Y-102', 'LIFICIGUAT [WHO-DD]', 'Lopac0_001230', 'BSPBio_000987', 'KBioGR_000327', 'KBioSS_000327', 'MLS001333257', 'MLS001333258', 'MLS002172480', 'MLS006012048', 'SCHEMBL187837', 'GTPL5291', 'CHEBI:93060', 'KBio2_000327', 'KBio2_002895', 'KBio2_005463', 'KBio3_000653', 'KBio3_000654', 'DTXSID70165635', 'CHEBI:142430', 'Bio2_000324', 'Bio2_000804', 'HMS1362A09', 'HMS1792A09', 'HMS1990A09', 'HMS2235B17', 'HMS3263F22', 'HMS3373B12', 'HMS3403A09', 'HMS3649M04', 'KUC114162N', 'BCP09072', 'EX-A2409', 'VGA63247', 'Tox21_501230', 'BDBM50095469', 'HB3521', 'MFCD06407798', 'NSC728165', 'NSC756879', 'AKOS022180370', 'CCG-205304', 'CS-3363', 'LP01230', 'NSC 728165', 'NSC-756879', 'SDCCGSBI-0051197.P002', 'IDI1_002079', 'QTL1_000091', 'NCGC00016103-01', 'NCGC00016103-02', 'NCGC00016103-03', 'NCGC00016103-04', 'NCGC00016103-05', 'NCGC00016103-06', 'NCGC00016103-07', 'NCGC00016103-17', 'NCGC00094472-01', 'NCGC00094472-02', 'NCGC00094472-03', 'NCGC00094472-04', 'NCGC00261915-01', 'AC-29036', 'AS-55797', 'DA-29768', 'HY-14927', 'KSC-412-005-', 'EU-0101230', 'Y-102', '1-Benzyl-3-(5-hydroxymethylfur-2-yl)indazole', '3-(5-hydroxymethyl-2-furyl)-1-benzylindazole', ""1-Benzyl-3-(5'-hydroxymethyl-2-furyl)indazole"", ""3-(5'-hydroxymethyl-2'furyl)-1-benzyl-indazole"", 'A907557', '1-Benzyl-3-(5-hydroxymethyl-2-furyl)-1H-indazole', 'J-010636', 'SR-01000076202-1', 'SR-01000076202-7', 'BRD-K60476892-001-02-1', 'BRD-K60476892-001-11-2', 'Q27089256', '[5-(1-Benzyl-1H-indazol-3-yl)-furan-2-yl]-methanol', ""1-(1-benzyl-3-(5''-hydroxymethyl-2''-furyl)-indazole"", '2-Furanmethanol, 5-[1-(phenylmethyl)-1H-indazol-3-yl]-', '5-a[1-a?phenylmethyl)-a?H-aindazol-a?-ayl]-a?-afuranmethanol', 'FT-0757306', 'yc-1', 'Lificiguat', '170632-47-0']"	304.121178	2.9190400000000016	positive	mcebio	pluskal_mce_1D2_C19_id
QHLVBNKYJGBCQJ-UHFFFAOYSA-N	QHLVBNKYJGBCQJ	CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1	CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1	Onvansertib	['Onvansertib', '1034616-18-6', 'NMS-1286937', 'NMS-P937', 'Onvansertib free base', 'PCM-075', 'NMS-P937 (NMS1286937)', 'Onvansertib [USAN]', '1-(2-Hydroxyethyl)-8-((5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl)amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide', 'NMS1286937', '67RM91WDHQ', 'CHEMBL1738758', 'Onvansertib (USAN)', '1-(2-Hydroxyethyl)-8-[[5-(4-Methylpiperazin-1-Yl)-2-(Trifluoromethoxy)phenyl]amino]-4,5-Dihydropyrimido[5,4-G]indazole-3-Carboxamide', '1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide', 'NMS 1286937', '1H-Pyrazolo(4,3-H)quinazoline-3-carboxamide, 4,5-dihydro-1-(2-hydroxyethyl)-8-((5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl)amino)-', '1-(2-hydroxyethyl)-8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino)-4,5-dihydropyrazolo(4,3-h)quinazoline-3-carboxamide', '1-(2-hydroxyethyl)-8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide', '1H-Pyrazolo[4,3-h]quinazoline-3-carboxamide, 4,5-dihydro-1-(2-hydroxyethyl)-8-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-;1H-Pyrazolo[4,3-h]quinazoline-3-carboxamide, 4,5-dihydro-1-(2-hydroxyethyl)-8-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-', 'UNII-67RM91WDHQ', '1-(2-HYDROXYETHYL)-8-((5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL)AMINO)-4,5-DIHYDRO-1H-PYRAZOLO(4,3-H)QUINAZOLINE-3-CARBOXAMIDE', '1-(2-hydroxyethyl)-8-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}-4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxamide', 'ONVANSERTIB [INN]', 'ONVANSERTIB [WHO-DD]', 'GTPL7918', 'NMS P937', 'SCHEMBL1228019', 'NMS-P 937', 'DTXSID701025917', 'HMS3653G04', 'HMS3673E21', 'BCP28066', 'EX-A1590', 'BDBM50343559', 'MFCD26793840', 'NSC781344', 'NSC800806', 's7255', 'WHO 11172', 'AKOS027253333', 'CCG-269924', 'CS-3146', 'DB15110', 'NSC-781344', 'NSC-800806', 'SB16941', 'NCGC00386361-03', 'AC-36303', 'HY-15828', 'MS-29838', 'NMS-1286937,NMS-P937', 'SY311879', 'NMS-P937 (NMS1286937)?', 'SW219402-1', 'D11458', 'PCM-075;NMS-1286937;NMS-P937', 'A896452', 'POLO-LIKE KINASE 1 INHIBITOR NMS-1286937', 'Q27087959', '1-(2-Hydroxy-ethyl)-8-[5-(4-methyl-piperazin-1-yl)-2-trifluoromethoxy-phenylamino]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide', '1-(2-Hydroxyethyl)-8-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide', '1-(2-hydroxyethyl)-8-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxamide', '4,5-Dihydro-1-(2-hydroxyethyl)-8-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide', 'A13045', 'Onvansertib', 'NMS-1286937', '1034616-18-6']	532.215821	-0.2244899999999976	both	mcebio	pluskal_mce_1D2_C19_id
UNRCMCRRFYFGFX-TYPNBTCFSA-N	UNRCMCRRFYFGFX	CC(C)(C)c1c(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)nc[nH]1	CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1	Plinabulin	['Plinabulin', '714272-27-2', 'NPI-2358', 'Plinabulin(NPI-2358)', 'NPI-2358 (Plinabulin)', 'NPI 2358', '(3z,6z)-3-Benzylidene-6-[(5-Tert-Butyl-1h-Imidazol-4-Yl)methylidene]piperazine-2,5-Dione', '986FY7F8XR', 'NPI2358', '(3E,6E)-3-Benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione', 'Plinabulin (NPI-2358)', '(3Z,6Z)-3-benzylidene-6-((5-(tert-butyl)-1H-imidazol-4-yl)methylene)piperazine-2,5-dione', '2,5-Piperazinedione, 3-((5-(1,1-dimethylethyl)-1H-imidazol-4-yl)methylene)-6-(phenylmethylene)-, (3Z,6Z)-', 'Plinabulin [USAN:INN]', 'plinabulina', 'plinabuline', 'plinabulinum', 'UNII-986FY7F8XR', 'PLINABULIN [MI]', 'PLINABULIN [INN]', 'Plinabulin (USAN/INN)', 'PLINABULIN [USAN]', 'KPU-2', 'PLINABULIN [WHO-DD]', 'SCHEMBL79095', 'MLS006011262', 'CHEMBL1096380', 'EX-A292', 'CHEBI:177413', 'DTXSID201031311', 'BPI 2358', 'BPI-2358', 'BDBM50030765', 'NSC797934', 's1176', 'AKOS005145762', 'AKOS024463284', 'BCP9000994', 'CCG-264849', 'CS-0506', 'DB05992', 'NSC-797934', 'AC-32812', 'HY-14444', 'SMR004703013', 'BCP0726000116', 'NS00069319', 'SW219827-1', 'D09655', 'BRD-K99498722-001-01-8', 'Q15269699', 'Z2312381838', '(3Z,6Z)-6-BENZYLIDENE-3-((5-(1,1-DIMETHYLETHYL)-1H-IMIDAZOL-4- YL)METHYLIDENE)PIPERAZINE-2,5-DIONE', 'MFCD18074510', 'Plinabulin', 'Plinabulin', '714272-27-2']	336.158626	4.176830000000002	both	mcebio	pluskal_mce_1D2_C19_id
CLXVBVLQKLQNRQ-UHFFFAOYSA-N	CLXVBVLQKLQNRQ	COc1cc2c(c(OC)c1)c(=O)cc(-c1cc(OC)c(OC)cc1)o2	COc1cc2c(c(OC)c1)c(=O)cc(-c1cc(OC)c(OC)cc1)o2	855-97-0	"['855-97-0', ""3',4',5,7-Tetramethoxyflavone"", 'Luteolin tetramethyl ether', ""5,7,3',4'-tetramethoxyflavone"", '2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-4H-chromen-4-one', 'Tetramethoxyluteolin', '2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one', ""5,7,3',4'-Tetramethylluteolin"", 'MFCD00017558', ""Luteolin 5,7,3',4'-tetramethyl ether"", 'Tetramethylluteolin', ""3',4',5,7-Tetramethyl-luteolin"", '4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-', 'CHEMBL327340', 'SCHEMBL1421511', 'DTXSID80234705', '2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one', 'HY-N7030', ""Flavone, 3',4',5,7-tetramethoxy"", 'LMPK12111074', 'AKOS015851531', 'CS-W011898', 'AC-34780', 'AS-69763', 'SY252783', ""?3',4',5,7-TETRAMETHOXYFLAVONE"", 'FT-0614125', 'E88611', 'A841374', '2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-chromen-4-one', '2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-4H-chromen-4-one #', '3 inverted exclamation mark ,4 inverted exclamation mark ,5,7-Tetramethoxyflavone', '855-97-0', ""5,7,3',4'-Tetramethoxyflavone"", '855-97-0']"	342.110338	1.73621	positive	mcebio	pluskal_mce_1D2_C19_id
MZZGOOYMKKIOOX-VKHMYHEASA-N	MZZGOOYMKKIOOX	[N-]=[N+]=CC(=O)OCC(N)C(=O)O	[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O	azaserine	['azaserine', '115-02-6', 'Azaserin', 'O-Diazoacetyl-L-serine', 'L-azaserine', 'L-Serine, diazoacetate (ester)', 'Diazoacetate (ester) L-serine', 'CL 337', 'Azaserina', 'Azaserinum', 'L-beta-(Diazoacetoxy)alanin', 'CN-15,757', 'L-Serine, O-(2-diazoacetyl)-', 'O-(diazoacetyl)-L-serine', 'RCRA waste number U015', 'NSC-742', 'CCRIS 61', 'P-165', 'HSDB 5093', 'CN 15757', 'Serine, diazoacetate (ester), L-', 'Acetic acid, diazo-, ester with serine', 'AI3-25016', 'AZS', 'MLS000028392', 'NSC742', 'DTXSID9020118', 'CHEBI:74846', '(S)-2-amino-3-(2-diazoacetoxy)propanoic acid', 'CL-337', '87299V3Q9W', 'CN-15757', 'SMR000058638', 'DTXCID70118', 'Azaserine [USAN:INN]', 'Azaserinum [INN-Latin]', 'Azaserina [INN-Spanish]', 'CAS-115-02-6', 'NSC 742', 'EINECS 204-061-6', 'RCRA waste no. U015', 'CI-337', 'UNII-87299V3Q9W', 'NCGC00018164-02', 'CI-337;O-Diazoacetyl-L-serine;P-165', 'ASASERINE', 'L-serine diazoacetate', 'AZASERINE [INN]', 'Opera_ID_431', 'AZASERINE [MI]', 'Azaserine (USAN/INN)', 'AZASERINE [HSDB]', 'AZASERINE [IARC]', 'AZASERINE [USAN]', 'L-serine diazoacetate ester', 'NCIMech_000844', 'SCHEMBL8861', 'L-beta-(diazoacetoxy)alanine', 'L-serine, O-(diazoacetyl)-', 'CHEMBL442607', 'CHEMBL1095699', 'HMS2232J04', 'HY-B0919', 'Tox21_110833', 'Tox21_302892', 'MFCD00036802', 'Tox21_110833_1', 'NCGC00021876-03', 'NCGC00021876-04', 'NCGC00256571-01', 'AS-80005', 'C19194', 'D03032', '(2S)-2-amino-3-(2-diazoacetyl)oxypropanoic acid', '(2S)-2-amino-3-(2-diazoacetyl)oxy-propanoic acid', 'J-003178', 'Q4832281', 'CI-337; O-Diazoacetyl-L-serine; P-165', 'azaserine', 'Azaserine', '115-02-6']	173.043656	-1.7578999999999994	missing	mcebio	pluskal_mce_1D2_C19_id
DZLNHFMRPBPULJ-UHFFFAOYSA-N	DZLNHFMRPBPULJ	O=C(O)C1CSCN1	O=C(O)C1CSCN1	Timonacic	['Timonacic', 'Thiazolidine-4-carboxylic acid', '444-27-9', '1,3-Thiazolidine-4-carboxylic acid', 'Detoxepa', '4-THIAZOLIDINECARBOXYLIC ACID', 'Hepalidine', 'Thioproline', 'Tiazolidin', 'Heparegene', 'Norgamem', 'Thiaproline', 'DL-Thiaproline', '4-Carboxythiazolidine', 'L-Thiazolidine-4-carboxylic acid', 'Norgamen', 'USAF C-1', 'T-4CA', 'Timonacic [INN]', 'Heptaladine', 'Timonacicum', 'Hepaldine', 'Heparegen', 'Timonacico', 'USAF A-3701', 'DL-Thiazolidinecarboxylic acid', 'NSC-25855', 'Hepacom', 'NSC 25855', 'Acide thiazolidine-4-carboxylique', 'Thiazolidinecarboxylic acid', 'Acide DL thiazolidine carboxylique-4', 'MFCD00128958', 'E5913T3IBL', 'CHEBI:64564', 'Timonacic (INN)', 'NSC25855', '4-Thiazolidinecarboxylic acid, L-', 'Timonacicum [INN-Latin]', 'Timonacico [INN-Spanish]', 'Thiazolidinecarboxylic acid (VAN)', 'EINECS 207-146-6', 'EINECS 242-945-3', '4-Thiazolidinecarboxylicacid', 'thiazolidin', 'UNII-E5913T3IBL', 'Thiazolidine-4-carboxylicacid', 'Acide thiazolidine-4-carboxylique [French]', 'CCRIS 8099', 'MFCD00005212', 'Acide DL thiazolidine carboxylique-4 [French]', 'L-4-Thiazolidinecarboxylic acid, 98%', 'Hepacom (TN)', 'TIMONACIC [MI]', 'TIMONACIC [INCI]', 'TIMONACIC [MART.]', '4-thiazolidincarboxylic acid', 'SCHEMBL8356', 'TIMONACIC [WHO-DD]', 'H-D-Thz-OH;D-Thioproline', 'WLN: T5M CSTJ EVQ', 'thiazolidine-4-caboxylic acid', 'Thiazolidin-4-carboxylic acid', 'CHEMBL358722', 'DTXSID9023675', 'WLN: T5M CSTJ EVQ -L', 'DL-Thiazolidine-4-carboxylic acid', 'HMS3264C18', 'Pharmakon1600-01503320', 'BCP13616', 'HY-B1169', 'NSC758453', 's4993', 'AKOS000119343', 'AKOS016040292', 'racemic thiazolidine-4-carboxylic acid', '1,3-Thiazolidine-4-carboxylic acid #', 'AB03779', 'AM81428', 'CCG-213875', 'CS-8024', 'DB12856', 'NSC-758453', 'AS-13539', 'SBI-0207087.P001', '4-Thiazolidinecarboxylic acid, (.+/-.)-', 'BB 0254773', 'FT-0639201', 'FT-0653153', 'FT-0675152', 'FT-0679172', 'NS00080385', 'EN300-21404', 'A18785', 'D08601', 'D97373', 'ThiaZolidine-4-carboxylic acid (H-DL-ThZ-OH)', 'AB01563202_01', '(R)-Thiazolidine-4-carboxylic acid;L-Thioproline', 'A876895', 'AH-232/20359048', 'L(-)-Thiazolidine-4-carboxylic acid;L-Thiaproline', 'SR-01000944258', 'SR-01000944258-1', 'Q23637400', 'Z104495996', 'Pidotimod Impurity', 'ACT03153', 'ALBB-005988', '1,3-thiazolidane-4-carboxylic acid', 'STK361805', 'DB-048659', '60731-25-1', 'Timonacic', 'Timonacic', '444-27-9']	133.019749	-0.2664999999999999	missing	mcebio	pluskal_mce_1D2_C20_id
GBFLZEXEOZUWRN-VKHMYHEASA-N	GBFLZEXEOZUWRN	NC(CSCC(=O)O)C(=O)O	N[C@@H](CSCC(=O)O)C(=O)O	carbocysteine	['carbocysteine', '638-23-3', 'Carbocisteine', 'S-Carboxymethyl-L-cysteine', 'carbocistein', 'S-(CARBOXYMETHYL)-L-CYSTEINE', 'Mucodyne', 'Rhinathiol', 'Reomucil', 'Transbronchin', 'Lisomucil', 'Muciclar', 'Mucolase', 'Mucocis', 'Siroxyl', 'Loviscol', 'Thiodril', 'Mucofan', 'Lisil', 'Bronchokod', 'Carbocit', 'Mucotab', 'Pectox', 'PectDrill', 'Carbocisteina', 'Mucopront', 'Pulmoclase', 'Rinatiol', 'Chilvax', 'l-carbocysteine', 'Mucolex', 'Mucosol', 'L-Carbocisteine', 'Superthiol sirup', 'H-Cys(carboxymethyl)-OH', '(R)-S-(Carboxymethyl)cysteine', 'Carbocisteinum', 'Methista', 'Mucotron', 'S-(Carboxymethyl)-(R)-cysteine', 'Mucojet sirup', 'Mucolex sirup', 'L-3-((Carboxymethyl)thio)alanine', 'L-(Carboxymethyl)cysteine', 'LJ 206', '(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid', '3-(Carboxymethylthio)-L-alanine', '(L)-2-Amino-3-(carboxymethylthio)propionic acid', 'AHR 3053', 'AHR-3053', 'DF 1794Y', 'S-Carboxylmethyl-L-cysteine', '186537-58-6', 'NSC 14156', 'UNII-740J2QX53R', 'Carbocisteine [INN]', 'CHEBI:16163', 'R05CB03', '740J2QX53R', '3-((Carboxymethyl)thio)-L-alanine', 'EINECS 211-327-5', 'LJ-206', 'NSC-14156', 'BRN 1725012', 'Alanine, 3-((carboxymethyl)thio)-, L-', 'L.J. 206', 'L-Cysteine, S-(carboxymethyl)-', 'CHEMBL396416', '3-[(Carboxymethyl)thio]alanine', '1391068-19-1', 'Cysteine, S-(carboxymethyl)-', 'MFCD00002614', '(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid', 'Carbocysteine [USAN]', 'Broncodeterge', 'CARBOCISTEINE (MART.)', 'CARBOCISTEINE [MART.]', '3-((Carboxymethyl)thio)alanine', '(2R)-2-AMINO-3-((CARBOXYMETHYL)THIO)PROPIONIC ACID', 'Mukinyl', 'CARBOCISTEINE (EP MONOGRAPH)', 'CARBOCISTEINE [EP MONOGRAPH]', 'SCMC', 'L-Isomer Carbocysteine', 'S Carboxymethylcysteine', '(R)-2-amino-3-(carboxymethylthio)propanoic acid', 'Carbocysteine, L Isomer', 'Carbocysteine, L-Isomer', 'DTXCID702738', 'Carbocisteinum [INN-Latin]', 'Carbocisteina [INN-Spanish]', 'Carbocysteine [USAN:INN:BAN]', 'L.J.206', 'Mucodyne (TN)', 'Carbocistein [JAN]', 'Carbocysteine dl-form', 'CARBOCYSTEINE [MI]', 'L-Carbocisteine (JP17)', 'CARBOCISTEINE [JAN]', 'CARBOCYSTEINE [INCI]', 'SCHEMBL20854', '(2R)-2-amino-3-(carboxymethylthio)propanoic acid', 'L-CARBOCISTEINE [JAN]', 'HY-D0205A', '(Carboxymethyl)cysteine-, (L)-', 'DTXSID30110060', 'L-CARBOCISTEINE [WHO-DD]', '3-(Carboxymethylthio)alanine, L-', 'LJ206', 'S-Carboxymethyl-L-cysteine, 98%', 'BDBM50213735', 's5216', 'AKOS015922826', '5-Amino-3-thiadihexanoic acid, (L)-', 'DB04339', 'AC-11146', 'AS-57938', 'CS-0017457', 'NS00068531', 'C-1850', 'C03727', 'D00175', 'EN300-312258', 'H11928', '(2R)-2-amino-3-(carboxymethylthio)propionic acid', 'A813055', 'A816956', 'A834542', 'Q423408', '2-Amino-3-(carboxymethylthio)propionic acid, (L)-', 'Q-200796', '(2R)-3-(carboxythio)-2-(methylamino)propanoic acid', 'Z1222399234', '(2R)-2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid', 'Carbocisteine, European Pharmacopoeia (EP) Reference Standard', '(2R)-2-azaniumyl-3-(carboxylatomethylsulfanyl)propanoate', 'carbocysteine', 'Carbocisteine', '638-23-3']	179.025229	-0.7838999999999998	missing	mcebio	pluskal_mce_1D2_C20_id
VLSMHEGGTFMBBZ-OOZYFLPDSA-N	VLSMHEGGTFMBBZ	C=C(C)C1CNC(C(=O)O)C1CC(=O)O	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	kainic acid	['kainic acid', '487-79-6', 'Digenin', 'Digenic acid', 'Helminal', 'Kainate', 'L-alpha-Kainic acid', 'alpha-Kainic acid', 'Digensaeure', 'Kainsaeure', 'Acidum kainicum', 'Acide kainique', 'Acido kainico', '3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S,3S,4S)-', '(2S,3S,4S)-3-(Carboxymethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylic acid', 'alpha- Kainic acid', 'CHEMBL275040', 'SIV03811UC', 'DTXSID7040526', 'CHEBI:31746', '2-Carboxy-4-isopropenyl-3-pyrrolidineacetic acid', '3-Pyrrolidineacetic acid, 2-carboxy-4-isopropenyl-', 'NSC136038', 'NSC-759587', '3-(Carboxymethyl)-4-isopropenylproline', 'NCGC00024504-05', '(3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline', '2-Carboxy-3-carboxymethyl-4-isopropenylpyrrolidine', '(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid', 'NSC 136038', '(2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid', 'DTXCID5020526', '(3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-yl-L-proline', '(2S,3S,4S)-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid', 'Kainic acid [INN:JAN]', '4071-38-9', 'CAS-487-79-6', 'Acide kainique [INN-French]', 'Acido kainico [INN-Spanish]', 'Acidum kainicum [INN-Latin]', 'SR-01000075454', 'BRN 0086660', 'UNII-SIV03811UC', 'kainic-acid', 'NSC-136038', 'KAI', '1p1n', 'Kainic acid (synthetic)', 'KAINIC ACID [MI]', 'Biomol-NT_000217', 'KAINIC ACID [INN]', 'UPCMLD-DP146', '3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2alpha,3beta,4beta))-', 'Lopac0_000656', 'SCHEMBL15777', '(-)-A-KAINIC ACID', '4-22-00-01523 (Beilstein Handbook Reference)', 'MLS001074661', 'KAINIC ACID [WHO-DD]', 'BPBio1_001306', '(-)-(.alpha.)-Kainic Acid', 'UPCMLD-DP146:001', 'UPCMLD-DP146:002', 'HMS2233K05', 'HMS3262C13', 'HMS3266C11', 'HMS3411A21', 'HMS3675A21', 'EX-A8001', 'HY-N2309', 'Tox21_110905', 'Tox21_500656', 'BDBM50002369', 'HB0355', 'Kainic Acid - CAS 487-79-6', 'AKOS024456995', 'Tox21_110905_1', 'CCG-204742', 'LP00656', 'SDCCGSBI-0050635.P002', '3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2-alpha,3-beta,4-beta))-', 'NCGC00024504-02', 'NCGC00024504-03', 'NCGC00024504-04', 'NCGC00024504-06', 'NCGC00024504-07', 'NCGC00024504-08', 'NCGC00024504-09', 'NCGC00024504-15', 'NCGC00261341-01', 'SMR000471885', 'CS-0020451', 'EU-0100656', 'NS00075498', 'K 0250', 'Q390239', 'SR-01000597728', 'SR-01000075454-1', 'SR-01000075454-5', 'SR-01000075454-6', 'SR-01000075454-7', 'SR-01000597728-1', 'rel-(3R,4R)-3-(carboxymethyl)-4-isopropenyl-D-proline', '2S-CARBOXY-4S-(1-METHYLETHENYL)-3S-PYRROLDINEACETIC ACID', 'L-proline, 3-(carboxymethyl)-4-(1-methylethenyl)-, (3S,4S)-', '(2S,3S,4S)-3-(Carboxymethyl)-4-Prop-1-En-2-yl-Pyrrolidine-2-Carboxylicacid', '(2S-(2.ALPHA.,3.BETA.,4.BETA.))-2-CARBOXY-4-(1-METHYLETHENYL)-3-PYRROLIDINEACETIC ACID', 'InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s', 'C10H15NO4', 'rac Kainic Acid', 'kainic acid', 'Kainic acid', '487-79-6']	213.100108	0.3259999999999995	missing	mcebio	pluskal_mce_1D2_C20_id
HRSFCYYMBMDMOU-ZIAOJATMSA-N	HRSFCYYMBMDMOU	CCC(C)C(=O)OC1C2C3(C)CCC(OC4CC(OC)C(OC5OC(C)C(O)C(OC)C5O)C(C)O4)CC3CCC23OC32CCC(C(C)=O)C2(C)C1OC(C)=O	CCC(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@]32CC[C@H]3C[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12	Tenacissoside H	['Tenacissoside H', '191729-45-0', '(3beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(Acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabinohexopyranosyl]oxy]-8,14-epoxy-11-(2-methyl-1-oxobutoxy)pregnan-20-one', '[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate', 'Tenacissimoside C', 'HY-N0670', 's9037', 'AKOS030526686', 'CCG-270486', 'CS-5519', 'AS-76887', '(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0(1),(3).0(3),?.0(1)(1),(1)?]octadecan-9-yl 2-methylbutanoate', '(17R)-3beta-[4-O-(3-O-Methyl-6-deoxy-beta-D-allopyranosyl)-3-O-methyl-2,6-dideoxy-beta-D-glucopyranosyloxy]-8,14beta-epoxy-11alpha-(2-methylbutyryloxy)-12beta-acetoxy-5alpha-pregnane-20-one', 'Tenacissoside H', 'Tenacissoside H', '191729-45-0']	794.445257	4.021000000000005	missing	mcebio	pluskal_mce_1D2_C20_id
XUSYGBPHQBWGAD-PJSUUKDQSA-N	XUSYGBPHQBWGAD	CC(C)c1c(O)c(O)c2c(c1)C1CC3C(C)(C)CCCC23C(=O)O1	CC(C)c1c(O)c(O)c2c(c1)[C@@H]1C[C@H]3C(C)(C)CCC[C@]23C(=O)O1	carnosol	['carnosol', '5957-80-2', 'Picrosalvin', 'CHEBI:3429', 'CHEMBL218693', '483O455CKD', 'MFCD02752467', '(4aR,9S,10aS)-5,6-Dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydro-1H-9,4a-(epoxymethano)phenanthren-12-one', '1,3,4,9,10,10aS-Hexahydro-5,6-dihydroxy-1,1-dimethyl-7-isopropyl-2H-9S,4aR-(epoxymethano)phenanthren-12-one', 'UNII-483O455CKD', 'CCRIS 7122', 'NSC-39143', 'HSDB 7680', 'CARNOSOL [HSDB]', 'CARNOSOL [MI]', 'SCHEMBL42365', 'Carnosol, analytical standard', 'DTXSID80904451', 'XUSYGBPHQBWGAD-PJSUUKDQSA-N', '(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one', 'HY-N0643', 'BDBM50213683', 'NSC 39143', 's9127', 'AKOS015897159', 'CCG-208130', '1ST40210', '2H-9,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR-(4aalpha,9alpha,10abeta))-', 'AC-34727', 'CS-0009670', 'NS00126746', 'C09069', 'CARNOSOL (CONSTITUENT OF ROSEMARY) [DSC]', 'BRD-K67265981-001-01-5', 'Q16634054', '(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one', '2H-9,4A-(EPOXYMETHANO)PHENANTHREN-12-ONE, 1,3,4,9,10,10A-HEXAHYDRO-5,6-DIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-, (4AR,9S,10AS)-', '2H-9,4A-(EPOXYMETHANO)PHENANTHREN-12-ONE, 1,3,4,9,10,10A-HEXAHYDRO-5,6-DIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-, (4AR-(4A.ALPHA.,9.ALPHA.,10A.BETA.))-', 'PODOCARPA-8,11,13-TRIEN-17-OIC ACID, 7.BETA.,11,12-TRIHYDROXY-13-ISOPROPYL-, 17,7-LACTONE', 'carnosol', 'Carnosol', '5957-80-2']	330.183109	3.1979500000000014	missing	mcebio	pluskal_mce_1D2_C20_id
PNNNRSAQSRJVSB-BXKVDMCESA-N	PNNNRSAQSRJVSB	CC(O)C(O)C(O)C(O)C=O	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	3615-41-6	['3615-41-6', '(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal', 'aldehydo-L-rhamnose', 'Rhamnose, L-', 'FEMA No. 3730', 'QN34XC755A', 'CHEBI:16055', '118214-04-3', 'alpha-L-Rhamnoside', 'Rhamnose (VAN)', 'RNS', 'NSC-2056', '(L)-rhamnose', '6-deoxy L-mannose', 'RHAMNOSE [INCI]', 'RHAMNOSE [MI]', 'Epitope ID:141798', 'L-RHAMNOSE [FHFI]', 'RHAMNOSE [WHO-DD]', 'SCHEMBL25050', 'HY-N1420', 'MFCD00136036', 'AKOS006281392', 'AKOS015840145', 'AM83962', 'CS-W019751', 'DB02961', 'DS-15421', 'R0013', 'EN300-343244', 'Q414109', 'C01773FD-F731-4717-A3A9-F9DEC1D61326', '10030-85-0', 'L(+)-Rhamnose Monohydrate', '(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal hydrate', 'l-(+)-Rhamnose monohydrate', 'L-Mannose, 6-deoxy-, monohydrate', 'rhamnose monohydrate', 'Rhamnose (monohydrate)', 'L(+)Rhamnopyranose', '6-Deoxy-L-mannose monohydrate', 'L-Mannose, 6-deoxy-, hydrate (1:1)', '(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate', '8FBR580ITD', 'MFCD00149363', 'L-Rhamnose (monohydrate)', 'UNII-8FBR580ITD', 'rhamnose hydrate', 'L-rhamnose hydrate', '6-Deoxymannose monohydrate', 'SCHEMBL309034', '6-Deoxyhexopyranose monohydrate', 'HY-N1420A', 'CBDCDOTZPYZPRO-DEZHIRTDSA-N', 'DTXSID801018668', 'AKOS016843742', 'L-Rhamnose, natural sourced, 99%, FG', 'AC-35139', 'AS-11789', 'CS-0007884', 'EN300-342612', 'A800094', 'Z2768167870', 'L-mannomethylose', 'Isodulcitol', 'Locaose', 'Mannomethylose, L-', 'UNII-QN34XC755A', 'NSC 2056', 'EINECS 222-793-4', 'Rhaminopyranose, L-', 'RHAMNOSE [MART.]', 'DTXSID7042647', 'NSC 287050', 'WURCS=2.0/1,1,0/[o2211m]/1/', '(3R,4R,5R,6S)-6-METHYLTETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL', '4469-18-5', '3615-41-6', 'Rhamnose (monohydrate)', '10030-85-0']	164.068473	-2.3512000000000013	missing	mcebio	pluskal_mce_1D2_C20_id
ZRPZPNYZFSJUPA-UHFFFAOYSA-N	ZRPZPNYZFSJUPA	C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1	C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1	ARS-1620	['ARS-1620', '1698055-85-4', 'ARS-1323', 'ARS-1630', '1698024-73-5', '1698055-86-5', '(S)-1-(4-(6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one', '1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one', 'ARS1620', 'CHEMBL4214264', '1-(4-(6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one', '1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}prop-2-en-1-one', 'SCHEMBL16637284', 'GTPL10383', 'ARS1323', 'CHEBI:193597', 'ZRPZPNYZFSJUPA-UHFFFAOYSA-N', 'GLXC-26426', 'AMY16838', 'ARS 1323', 'ARS 1620', 'BCP29127', 'EX-A2714', 'EX-A2836', 'EX-A2837', 'YSC02473', 'YSC05586', 'ARS-1323?', 'BDBM50459706', 'HY-U00416', 'HY-U00417', 'NSC812172', 's8707', 'AKOS037648780', 'example 227 [US9840516B2]', 'NSC-812172', 'SB23244', 'AC-31602', 'AC-31607', 'AC-31608', 'BS-15572', 'SY235586', 'CS-0035015', 'CS-0035117', '(R)-1-(4-(6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one', '(S)-1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-quinazolinyl]-1-piperazinyl]-2-propen-1-one', '1-[4-[(7S)-6-chloro-8-fluoro-7-[(1S)-2-fluoro-6-hydroxyphenyl]-4-quinazolinyl]-1-piperazinyl]-2-propen-1-one', '1-{4-[(7Sa)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}prop-2-en-1-one', 'A16809', '(6E)-6-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)-1H-quinazolin-7-ylidene]-5-fluorocyclohexa-2,4-dien-1-one', 'ARS-1620', 'ARS-1620', '1698055-85-4']	430.10081	2.11714	positive	mcebio	pluskal_mce_1D2_C20_id
GQMYQEAXTITUAE-UHFFFAOYSA-N	GQMYQEAXTITUAE	NC(=O)c1ccc2[nH]ccc2c1	NC(=O)c1ccc2[nH]ccc2c1	1H-Indole-5-carboxamide	['1H-Indole-5-carboxamide', '1670-87-7', 'Indole-5-carboxamide', 'SD-169', 'SD169', '5-Carboxamidoindole', 'SD 169', '1~{H}-indole-5-carboxamide', 'MLS006010711', 'SCHEMBL170646', 'CHEMBL1435541', 'BDBM93020', 'CHEBI:93599', '1H-Indole-5-carboxamide, 97%', 'DTXSID50566323', 'GQMYQEAXTITUAE-UHFFFAOYSA-N', 'HMS3229J11', 'HMS3244I21', 'HMS3244I22', 'HMS3244J21', 'HMS3262M03', 'HMS3267H21', 'HMS3413H04', '1H-Indole-5-carboxylic acid amide', 'BCP01964', 'Tox21_500701', 'MFCD07779486', 'AKOS013029770', 'CS-W016161', 'HY-W015445', 'LP00701', 'SDCCGSBI-0207176.P002', 'NCGC00162142-01', 'NCGC00162142-02', 'NCGC00162142-03', 'NCGC00261386-01', 'AS-16234', 'SMR001456333', 'EN300-1252841', 'J-504708', 'BRD-K91904471-001-01-6', 'Q27165292', 'Z1151517060', 'p38 MAP Kinase Inhibitor VII, SD-169 - CAS 1670-87-7', 'FT-0670336', 'JAW', '1H-Indole-5-carboxamide', 'SD-169', '1670-87-7']	160.063663	0.7836700000000003	missing	mcebio	pluskal_mce_1D2_C20_id
UNKOUVAYOLLXER-UHFFFAOYSA-N	UNKOUVAYOLLXER	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)n[nH]1	Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)n[nH]1	AKI603	['AKI603', '1432515-73-5', 'CHEMBL3237164', '6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine', 'N4-(5-Methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-N2-(4-nitrophenyl)pyrimidine-2,4-diamine', 'AKI-603', 'BDBM50004228', 'AKOS040759009', 'SB17137', 'MS-27048', 'HY-123159', 'CS-0081580', 'EN300-21614951', 'Z2327390334', 'AKI603', 'AKI603', '1432515-73-5']	409.197471	0.3169500000000004	missing	mcebio	pluskal_mce_1D2_C20_id
VQQGPFFHGWNIGX-PPCHTBMASA-N	VQQGPFFHGWNIGX	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)O)CCC56C)C4(C)C)OCC(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Raddeanin A	['Raddeanin A', '89412-79-3', 'RADDEANIN(ANEMODEANIN) A', 'Isolate from Anemone raddeana regel', '(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'Anemodeanin A', 'Raddeanin-A', 'NSC 382873', 'RADDEANIN(ANEMODEANIN)A', 'CHEBI:228904', 'HY-N0819', 's9262', 'AKOS030573663', 'CCG-270563', 'Oleanolic acid 3-O-alpha-rhamnopyranosyl(1-2)-beta-glucopyranosyl(1-2)-alpha-arabinopyranoside', 'AC-35091', 'MS-31672', 'CS-0009853', 'Q-100879', '(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]OXY}-4,5-DIHYDROXYOXAN-2-YL]OXY}-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID', 'Olean-12-en-28-oic acid, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, (3beta)-', 'Raddeanin R3', 'Raddeanin A', 'Raddeanin A', '89412-79-3']	896.513336	2.3729000000000045	negative	mcebio	pluskal_mce_1D2_C20_id
KTAQQSUPNZAWEY-OSPHWJPCSA-N	KTAQQSUPNZAWEY	C=C(C)C(CC=C(C)C)Cc1c2OC(c3c(OC)cc(O)cc3)CC(=O)c2c(OC)cc1O	C=C(C)[C@H](CC=C(C)C)Cc1c2O[C@H](c3c(OC)cc(O)cc3)CC(=O)c2c(OC)cc1O	(2S)-2'-methoxykurarinone	"[""(2S)-2'-methoxykurarinone"", '270249-38-2', ""2'-Methoxykurarinone"", ""2'-O-Methylkurarinone"", ""Kurarinone, 2'-O-methyl-"", 'CHEMBL496451', 'CHEBI:66151', '(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one', ""(2S)-7,4'-Dihydroxy-8-lavandulyl-5,2'-dimethoxyflavanone"", ""(2S)-2'-methoxy kurarinone"", 'GLXC-14149', 'HY-N1746', 'BDBM50377944', 'LMPK12140500', 'AKOS032962578', 'MS-28230', 'CS-0017422', ""7,4'-dihydroxy-5,2'-dimethoxy-8-lavandulylflavanone"", 'Q27134673', '(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydro-4H-chromen-4-one', ""(2S)-2'-methoxykurarinone"", ""(2S)-2'-Methoxykurarinone"", '270249-38-2']"	452.219889	3.436420000000003	both	mcebio	pluskal_mce_1D2_C21_id
DFOVLSMXPWPCFH-UHFFFAOYSA-N	DFOVLSMXPWPCFH	CCCC(=O)Nc1cc(NC(=O)c2ccccc2Br)ccc1	CCCC(=O)Nc1cc(NC(=O)c2ccccc2Br)ccc1	423735-93-7	['423735-93-7', '2-Bromo-N-(3-butyramidophenyl)benzamide', 'ML161', 'ML 161', '2-Bromo-N-[3-[(1-oxobutyl)amino]phenyl]benzamide', '2-bromo-N-[3-(butanoylamino)phenyl]benzamide', 'ML-161', 'Parmodulin 2', '2-BROMO-N-(3-BUTANAMIDOPHENYL)BENZAMIDE', '2-bromo-N-[3-(butyrylamino)phenyl]benzamide', '2-BROMO-N-[3-[(1-OXOBUTYL)AMINO]PHENYL]-BENZAMIDE', 'CHEMBL1411333', 'SMR000193713', 'C17H17BrN2O2', 'MLS000571703', 'Cambridge id 5946339', 'Oprea1_852187', 'MLS002699906', 'SCHEMBL882467', 'CHEBI:93032', 'DTXSID20359961', 'EX-A273', 'DFOVLSMXPWPCFH-UHFFFAOYSA-N', 'HMS2461M06', 'HMS3651N10', 'AMY31203', 'BCP08413', 'YRA73593', 'BDBM50386391', 'MFCD03063772', 's2916', 'STL169237', 'AKOS003193751', 'CCG-268174', 'NCGC00371123-06', 'NCGC00371123-09', 'AC-35205', 'AS-16666', 'DA-42466', 'HY-13965', 'ML161 MLS002699906', 'ML-161, >=98% (HPLC)', 'CS-0009021', 'SW219764-1', '2-bromo-N-[3-(1-oxobutylamino)phenyl]benzamide', 'AB00101592-01', 'EN300-6493078', 'AG-670/40910903', 'SR-01000224080', 'J-690295', 'SR-01000224080-1', 'BRD-K59036917-001-04-3', 'BRD-K59036917-001-05-0', 'BRD-K59036917-001-07-6', 'Q27164762', 'Z57444105', 'FT-0700306', 'N-[3-(Butyrylamino)phenyl]-2-bromobenzamide', 'A13495', '423735-93-7', 'Parmodulin 2', '423735-93-7']	360.04734	3.6240700000000015	both	mcebio	pluskal_mce_1D2_C21_id
MKCYPWYURWOKST-INIZCTEOSA-N	MKCYPWYURWOKST	C=CC(=O)NC1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1	C=CC(=O)N[C@H]1C=C(C)c2c(-c3cc4ccccc4nc3)c3c(N)ncnc3n2C1	TAS6417	['TAS6417', '1661854-97-2', 'Zipalertinib', 'TAS-6417', '(S)-N-(4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl)acrylamide', 'CLN-081', 'Zipalertinib [INN]', 'CLN081', 'T4YMU8TW9H', '2-Propenamide, N-((8S)-4-amino-8,9-dihydro-6-methyl-5-(3-quinolinyl)pyrimido(5,4-b)indolizin-8-yl)-', 'N-[(8S)-4-Amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide', 'N-[(8S)-4-amino-6-methyl-5-(quinolin-3-yl)-8H,9H-pyrimido[5,4-b]indolizin-8-yl]prop-2-enamide', 'UNII-T4YMU8TW9H', 'Cln 081', 'TPC064', 'CHEMBL4650281', 'CLN 081 [WHO-DD]', 'SCHEMBL16525948', 'GTPL11889', 'TPC-064', 'MKCYPWYURWOKST-INIZCTEOSA-N', 'EX-A3391', 'NSC812926', 's8814', 'AKOS040742682', 'NSC-812926', 'AC-36462', 'AS-79368', 'HY-112299', 'CS-0044757', 'D93895', 'A937514', 'MFCD31715430', 'N-[(8S)-4-Amino-8,9-dihydro-6-methyl-5-(3-quinolinyl)pyrimido[5,4-b]indolizin-8-yl]-2-propenamide', 'TAS6417', 'TAS6417', '1661854-97-2']	396.169859	1.6442199999999996	positive	mcebio	pluskal_mce_1D2_C21_id
GQHVUCIIWBBKOY-YUMQZZPRSA-N	GQHVUCIIWBBKOY	NCCC(O)C(=O)NC(Cc1cnc[nH]1)C(=O)O	NCC[C@H](O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	Carnostatine	['Carnostatine', '(2S)-2-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid', 'SAN9812', 'AKOS040732715', 'HY-112431', 'CS-0046047', 'Carnostatine (hydrochloride)', 'SAN9812 hydrochloride', 'Carnostatine hydrochloride', 'HY-112431A', 'MS-24186', 'CS-0103026', 'SAN9812 (hydrochloride)', 'Carnostatine', 'Carnostatine (hydrochloride)', None]	256.117155	-1.8234099999999984	missing	mcebio	pluskal_mce_1D2_C21_id
HUCRMWBRQRSUCH-UHFFFAOYSA-N	HUCRMWBRQRSUCH	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)cc(N=Nc3c(O)c4c(O)cc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)c2c(O)c1	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)cc(N=Nc3c(O)c4c(O)cc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)c2c(O)c1	CHEMBL409290	['CHEMBL409290', '4,5-Dihydroxy-3-((8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl)naphthalene-2,7-disulfonic acid', '480-29-5', 'CBDivE_013166', 'SCHEMBL11233580', 'BDBM50328745', 'AKOS000577547', 'PD007246', 'PD087738', '2-(8-hydroxy-3,6-disulfo-1-naphthylazo)-1,8-dihydroxynaphthalene-3,6-disulfonic acid', '4,5-dihydroxy-3-(8-hydroxy-3,6-disulfo-naphthalen-1-ylazo)-naphthalene-2,7-disulfonic acid', '4,5-dihydroxy-3-((8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazenyl)naphthalene-2,7-disulfonate', '1,8-Dihydroxy-2-[(8-hydroxy-3,6-disulfo-1-naphthyl)azo]-3,6-naphthalenedisulfonic acid', '51550-25-5', 'Beryllon II', '2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-[(8-hydroxy-3,6-disulfo-1-naphthalenyl)azo]-, tetrasodium salt', 'tetrasodium;4,5-dihydroxy-3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate', 'MFCD00046409', '2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-((8-hydroxy-3,6-disulfo-1-naphthalenyl)azo)-, tetrasodium salt', 'EINECS 257-273-6', 'DTXSID1068647', 'BCA55025', 'AKOS015903225', '2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-(8-hydroxy-3,6-disulfo-1-naphthalenyl)diazenyl)-, sodium salt (1:4)', 'DB-051987', 'FT-0622880', 'D88654', 'sodium (E)-4,5-dihydroxy-3-((8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazenyl)naphthalene-2,7-disulfonate', 'Sodium 4,5-dihydroxy-3-((8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazenyl)naphthalene-2,7-disulfonate', 'Sodium4,5-dihydroxy-3-((8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazenyl)naphthalene-2,7-disulfonate', 'Tetrasodium 4,5-dihydroxy-3-((8-hydroxy-3,6-disulphonato-1-naphthyl)azo)naphthalene-2,7-disulphonate', 'CHEMBL409290', 'Beryllon II', '51550-25-5']	649.927702	-0.9253299999999992	missing	mcebio	pluskal_mce_1D2_C21_id
QDCJDYWGYVPBDO-UHFFFAOYSA-N	QDCJDYWGYVPBDO	COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1	COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1	C188-9	"['C188-9', '432001-19-9', 'TTI-101', 'STAT3 inhibitor TTI-101', 'TTI101', 'Stat3 inhibitor c188-9', ""N-(1',2-dihydroxy-[1,2'-binaphthalen]-4'-yl)-4-methoxybenzenesulfonamide"", 'C-188-9', 'TTI 101', 'KZ3DLD11RQ', 'N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide', ""Benzenesulfonamide, N-(1',2-dihydroxy(1,2'-binaphthalen)-4'-yl)-4-methoxy-"", 'N-(4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl)-4-methoxybenzenesulfonamide', ""N-{1',2-DIHYDROXY-[1,2'-BINAPHTHALEN]-4'-YL}-4-METHOXYBENZENESULFONAMIDE"", 'UNII-KZ3DLD11RQ', 'MLS006011646', 'C27H21NO5S', 'CHEMBL3392776', 'SCHEMBL16394007', 'TTI 101 [WHO-DD]', 'GTPL12268', 'N-(1B', 'BCP28881', 'EX-A1961', 'BDBM50605550', 'MFCD03141581', 's8605', 'AKOS001673470', 'CCG-269459', 'NCGC00262829-02', 'AC-32659', 'BS-17257', 'SMR004703404', 'HY-112288', 'CS-0044737', 'EU-0081697', 'C75162', 'AB00117290-01', 'C 188-9', 'C188-9?', 'A16804', 'N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)-1-naphthyl]-4-methoxy-1-benzenesulfonamide', 'C188-9', 'C188-9', '432001-19-9']"	471.114044	2.7678900000000013	negative	mcebio	pluskal_mce_1D2_C21_id
QAQFNUYJUCJMKF-UHFFFAOYSA-N	QAQFNUYJUCJMKF	C=CC(=O)N1CCCC(c2nc(Nc3c(C)ccc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)ncc2)C1	C=CC(=O)N1CCCC(c2nc(Nc3c(C)ccc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)ncc2)C1	M443	['M443', '1820684-31-8', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]amino]benzamide', 'SCHEMBL17211960', 'QAQFNUYJUCJMKF-UHFFFAOYSA-N', 'AKOS040742059', 'MS-30514', 'HY-112274', 'CS-0044665', 'G16381', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-({4-[1-(prop-2-enoyl)piperidin-3-yl]pyrimidin-2-yl}amino)benzamide', 'M443', 'M443', '1820684-31-8']	589.241308	4.580450000000004	missing	mcebio	pluskal_mce_1D2_C21_id
LFUJIPVWTMGYDG-UHFFFAOYSA-N	LFUJIPVWTMGYDG	O=c1[nH]ccc2c(O)cccc12	O=c1[nH]ccc2c(O)cccc12	1,5-isoquinolinediol	['1,5-isoquinolinediol', '5154-02-9', 'isoquinoline-1,5-diol', '1,5-Dihydroxyisoquinoline', '5-HYDROXYISOQUINOLINE-1(2H)-ONE', '5-Hydroxy-1(2H)-isoquinolinone', '5-Hydroxyisocarbostyril', '5-HYDROXYISOQUINOLIN-1(2H)-ONE', '5-hydroxy-2H-isoquinolin-1-one', 'NSC 65585', 'CHEMBL338314', 'CHEBI:64044', 'MFCD00006900', '4pnt', 'NSC65585', 'Lopac-I-138', 'Lopac0_000655', 'SCHEMBL51697', 'MLS000860043', 'BDBM27501', 'DTXSID60199505', 'LFUJIPVWTMGYDG-UHFFFAOYSA-N', 'HMS2236H08', 'HMS3262C11', 'HMS3373F20', '1(2H)-Isoquinolinone, 5-hydroxy-', '1,5-dihydroxy-1(2H)-isoquinoline', 'Tox21_500655', 'MFCD00489140', 'NSC-65585', 'AKOS005207308', 'AKOS022636198', 'AT25381', 'CCG-204741', 'CS-W016138', 'HY-W015422', 'LP00655', 'MB01281', 'SDCCGSBI-0050634.P002', 'SMP2_000192', 'NCGC00015537-01', 'NCGC00015537-02', 'NCGC00015537-03', 'NCGC00015537-04', 'NCGC00015537-06', 'NCGC00094018-01', 'NCGC00094018-02', 'NCGC00261340-01', 'AC-10035', 'AS-57417', 'SMR000326901', 'EU-0100655', 'FT-0635564', 'NS00015515', 'PARP Inhibitor IV, IQD - CAS 1188540', 'A22232', 'EN300-235643', '1,5-Isoquinolinediol, >=98% (HPLC), powder', 'SR-01000075624', 'SR-01000075624-1', 'BRD-K90230846-001-01-5', 'BRD-K90230846-001-04-9', 'Q27132988', 'F2135-0800', 'Z1255402655', 'IQD', 'DB-051983', 'I-138', '5-HYDROXY-1,2-DIHYDROISOQUINOLIN-1-ONE', '1,5-isoquinolinediol', '1,5-Isoquinolinediol', '5154-02-9']	161.047678	1.24276	both	mcebio	pluskal_mce_1D2_C21_id
IWYDHOAUDWTVEP-UHFFFAOYSA-N	IWYDHOAUDWTVEP	O=C(O)C(O)c1ccccc1	O=C(O)C(O)c1ccccc1	MANDELIC ACID	['MANDELIC ACID', 'dl-Mandelic acid', '90-64-2', '2-hydroxy-2-phenylacetic acid', '611-72-3', 'Phenylglycolic acid', 'Amygdalic acid', 'Paramandelic acid', 'Racemic mandelic acid', 'Uromaline', 'Almond acid', 'p-Mandelic acid', '(RS)-Mandelic acid', '2-Phenylglycolic acid', 'Hydroxy(phenyl)acetic acid', 'Phenylhydroxyacetic acid', 'Glycolic acid, phenyl-', 'Acido mandelico', 'Kyselina mandlova', '(+-)-Mandelic acid', 'alpha-Hydroxyphenylacetic acid', '2-Phenyl-2-hydroxyacetic acid', 'alpha-Hydroxy-alpha-toluic acid', '(+/-)-alpha-Hydroxyphenylacetic acid', '2-Hydroy-2-phenylacetic acid', 'DL-Hydroxy(phenyl)acetic acid', 'Benzeneacetic acid, alpha-hydroxy-', 'NSC 7925', '(+-)-alpha-Hydroxybenzeneacetic acid', 'alpha-Hydroxybenzeneacetic acid', '(+/-)-mandelic acid', '2-hydroxy-2-phenyl-acetic acid', '(+-)-2-Hydroxy-2-phenylethanoic acid', 'alpha-Toluic acid, alpha-hydroxy-', 'DL-2-Hydroxy-2-phenylacetic acid', 'Kyselina 2-fenyl-2-hydroxyethanova', 'UNII-NH496X0UJX', 'NSC-7925', '(+-)-alpha-Hydroxyphenylacetic acid', 'EINECS 202-007-6', 'EINECS 210-277-1', 'NH496X0UJX', 'Benzeneacetic acid, .alpha.-hydroxy-', 'alpha-Hydroxybenzeneacetic acid, (+-)-', '.alpha.-Hydroxyphenylacetic acid', 'CHEBI:35825', 'AI3-06293', '(+/-)-alpha-Hydroxybenzeneacetic acid', 'DTXSID6023234', '2-Hydroxy-2-phenylethanoic acid', '.alpha.-Hydroxy-.alpha.-toluic acid', '.alpha.-Toluic acid, .alpha.-hydroxy-', 'Ammonium mandelate', 'MANDELIC-2,3,4,5,6-D5 ACID', '(+)-Mandelate, XXI', 'Benzeneacetic acid, .alpha.-hydroxy-, (.+/-.)-', 'mandelic-acid', 'MANDELIC ACID (MART.)', 'MANDELIC ACID [MART.]', 'MANDELIC ACID (USP-RS)', 'MANDELIC ACID [USP-RS]', 'Mandelic acid [USP]', 'DL-Amygdalic Acid', 'DL-Mandelicacid', 'Acido mandelico [Italian]', 'Kyselina mandlova [Czech]', 'GLYCOPYRRONIUM BROMIDE IMPURITY C (EP IMPURITY)', 'GLYCOPYRRONIUM BROMIDE IMPURITY C [EP IMPURITY]', 'HOMATROPINE HYDROBROMIDE IMPURITY C (EP IMPURITY)', 'HOMATROPINE HYDROBROMIDE IMPURITY C [EP IMPURITY]', 'HOMATROPINE METHYLBROMIDE IMPURITY C (EP IMPURITY)', 'HOMATROPINE METHYLBROMIDE IMPURITY C [EP IMPURITY]', 'Mandelsaeure', 'Kyselina 2-fenyl-2-hydroxyethanova [Czech]', 'Benzoglycolic acid', 'Phenylacetic acid, alpha-hydroxy-', 'NCGC00166022-01', 'l(+)mandelic acid', '(+) mandelic acid', '(+)-mandelic acid', 'PPCM', 'SAMMA', 'hyroxyphenylacetic acid', 'Mandelic acid, 99%', '(-)-Mandelate, XX', 'hydroxyphenyl acetic acid', '81432-25-9', 'Benzeneacetic acid, .alpha.-hydroxy-, (.alpha.R)-', 'Pregabalin EP Impurity C', 'WLN: QYR&VQ', 'hydroxy-phenyl-acetic acid', 'Mandelic acid, >=99%', 'DL-Mandelic acid, 99%', 'MANDELIC ACID [MI]', 'SCHEMBL1050', '(.+/-.)-Mandelic acid', 'CHEMBL1609', '2-Hydroxy-2-phenylaceticacid', 'MANDELIC ACID [INCI]', 'MLS001074208', 'INDOLE-3,5-DIALDEHYDE', 'DTXCID203234', 'MANDELIC ACID [WHO-DD]', '.alpha.-Phenylhydroxyacetic acid', 'BDBM92715', 'NSC7925', '2-oxidanyl-2-phenyl-ethanoic acid', 'HMS2230F19', 'HMS3371M20', 'HMS3373A03', '(2rs)-hydroxy(phenyl)ethanoic acid', 'BBL028097', 'MFCD00064250', 's3363', 'STL283951', 'AKOS000118795', 'AKOS016050628', 'CS-W016307', 'DB13218', 'HY-W015591', 'KS-1423', 'NCGC00166023-01', 'NCGC00166269-01', 'PHENYLACETIC ACID, alpha--HYDROXY-', '(.+/-.)-alpha-Hydroxybenzeneacetic acid', 'AC-12228', 'SMR000653543', 'SY001645', 'SY001670', 'DB-016128', 'DB-016158', 'DS-000887', 'AM20060842', 'M0038', 'NS00001311', 'Benzeneacetic acid, .alpha.-hydroxy-, ( )-', 'Benzeneacetic acid, .alpha.-hydroxy-, (S)-', 'EN300-19482', 'PHENYLACETIC ACID, .ALPHA.--HYDROXY-', 'A19434', 'DL-Mandelic acid, analytical reference material', 'MLS-0090887.0001', 'A833072', 'AE-562/40233036', 'Q412293', '(2RS)-2-Hydroxy-2-phenylacetic Acid (Mandelic Acid)', 'Mandelic Acid ((2RS)-2-Hydroxy-2-phenylacetic Acid)', '14A53E4A-8315-42A7-9D60-DE06CCBB1AF9', 'F2191-0202', 'Z104473974', 'Mandelic acid, United States Pharmacopeia (USP) Reference Standard', 'D-2-Hydroxy-2-phenylacetic acid; (S)-(+)-alpha-Hydroxyphenylacetic acid', '32518-00-6', 'a-Hydroxy-benzeneacetic acid; Hydroxy(phenyl)acetic acid; 2-Phenylglycolic acid; 2-Hydroxy-2-phenylacetic acid; alpha-Hydroxyphenylacetic acid;R(-)-Mandelic acid', 'acidomandelico', 'FT-0600010', 'FT-0601504', 'FT-0625487', 'FT-0628148', 'MFCD00004495', 'MFCD00064251', 'Pregabalin Impurity C', '(+)-Phenylhydroxyacetic acid', '(?)-Phenylhydroxyacetic acid', 'Mandelic acid; (2RS)-2-Hydroxy-2-phenylacetic acid ; ?-Hydroxy-Benzeneacetic acid;\\', 'MANDELIC ACID', '2-Hydroxy-2-phenylacetic acid', '90-64-2']	152.047344	0.74989	negative	mcebio	pluskal_mce_1D2_C21_id
VCMMXZQDRFWYSE-UHFFFAOYSA-N	VCMMXZQDRFWYSE	CC1=CC(=O)c2c(cccc2O)C1=O	CC1=CC(=O)c2c(cccc2O)C1=O	Plumbagin	['Plumbagin', '481-42-5', 'Plumbagine', '5-hydroxy-2-methylnaphthalene-1,4-dione', '2-Methyljuglone', '5-Hydroxy-2-methyl-1,4-naphthoquinone', 'Plumbaein', 'Plumbagone', '5-Hydroxy-2-methyl-1,4-naphthalenedione', '1,4-Naphthalenedione, 5-hydroxy-2-methyl-', '5-Hydroxy-2-methyl-[1,4]naphthoquinone', '2-Methyl-5-hydroxy-1,4-naphthoquinone', 'NSC 236613', 'NSC 688284', '5-hydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione', 'YAS4TBQ4OQ', 'NSC-236613', 'NSC-688284', 'CHEBI:8273', 'CHEMBL295316', 'PCUR-101', '1,4-NAPHTHOQUINONE, 5-HYDROXY-2-METHYL-', 'MFCD00001682', 'NSC236613', 'NSC688284', '5-Hydroxy-2-methyl-naphthalene-1,4-dione', 'plumbapin', 'CCRIS 6671', 'SR-05000002263', 'UNII-YAS4TBQ4OQ', 'EINECS 207-569-6', 'BRN 1870475', 'Ophioxylin', 'Pumbagin', 'AI3-38055', 'Plumbagin [WHO-DD]', 'ST069355', 'PLUMBAGIN [MI]', 'RTK1', '1, 5-hydroxy-2-methyl-', 'SCHEMBL34186', 'BSPBio_002546', '4-08-00-02376 (Beilstein Handbook Reference)', 'Plumbagin from Plumbago indica', 'SPECTRUM1505129', 'GTPL7003', 'DTXSID8075413', 'ACon1_001611', 'HMS3870L13', 'WLN: L66 BV EVJ C1 GQ', 'HY-N1497', 'BDBM50012070', 's4777', 'AKOS015969699', 'CCG-208032', 'CCG-208410', 'NCGC00094567-01', 'NCGC00094567-02', 'NCGC00094567-03', 'NCGC00094567-04', 'NCGC00094567-05', 'NCGC00094567-06', 'BP-25404', 'NCI60_001904', 'PS-11338', 'CS-0017042', 'FT-0602795', 'NS00031768', 'P1139', '5- HYDROXY,2-METHYL-1,4-NAPHTOQUINONE', 'A827479', 'A1-00788', 'Q2550553', 'SR-05000002263-2', 'SR-05000002263-3', 'W-202844', 'BRD-K36137799-001-02-4', 'BRD-K36137799-001-03-2', 'InChI=1/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H', 'STL564479', 'DB-051524', 'Plumbagin', 'Plumbagin', '481-42-5']	188.047344	1.1456700000000002	missing	mcebio	pluskal_mce_1D2_C21_id
IYCPMVXIUPYNHI-WPKKLUCLSA-N	IYCPMVXIUPYNHI	COc1ccc(-c2c(O)c(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)c(CC=C(C)C)c3o2)cc1	COc1ccc(-c2c(O)c(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(CC=C(C)C)c3o2)cc1	Icariside I	"['Icariside I', '56725-99-6', 'ICARISID I', 'Lcariside I', 'Baohuoside-1', '3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', '3,5-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'BRN 0072036', 'Anhydroicaritin-7-O-glucoside', 'IcarisideI', 'Icariside-I', 'icariside 1', 'Icariside I?', ""3,5,7-Trihydroxy-4'-methoxy-8'-prenylflavone-3-O-alpha-L-rhamnopranoxide"", '4-18-00-03374 (Beilstein Handbook Reference)', '4H-1-Benzopyran-4-one, 3,5-dihydroxy-7-(beta-D-glucopyranosyloxy)-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-', 'CHEMBL558499', 'SCHEMBL4215872', 'DTXSID30205283', 'IYCPMVXIUPYNHI-WPKKLUCLSA-N', 'HY-N1939', 's3247', 'AKOS016013487', 'AC-34999', 'AS-78068', 'CS-0018250', '3,5-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CHROMEN-4-ONE', 'Icariin I', 'MFCD01662755', '3,5-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside', 'Icariside I', 'Icariside I', '56725-99-6']"	530.178812	-0.2457000000000009	both	mcebio	pluskal_mce_1D2_C22_id
LZNWYQJJBLGYLT-UHFFFAOYSA-N	LZNWYQJJBLGYLT	CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O	tenoxicam	['tenoxicam', '59804-37-4', 'Mobiflex', 'Tilcotil', 'Tenoxicamum', 'Liman', 'Tenoxicamum [INN-Latin]', 'Ro 12-0068', 'Ro-12-0068', 'Ro 12-0068/000', '4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'NSC-758397', 'MLS000069830', 'DTXSID8045486', 'CHEBI:32192', 'Z1R9N0A399', 'MFCD00083502', '4-Hydroxy-2-methyl-N-2-pyridinyl-2H-thieno(2,3-e)-1,2-thiazine-3-carboxamide 1,1-dioxide', 'NCGC00016889-01', 'Alganex', 'SMR000058865', 'Ro-120068000', 'CAS-59804-37-4', '2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '2H-Thieno[2,3-e]-1,2-thiazine-3-carboxamide,4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '4-HYDROXY-2-METHYL-N-2-PYRIDINYL-2H-THIENO[2,3-E]-1,2-THIAZINE-3-CARBOXAMIDE 1,1-DIOXIDE', 'DTXCID6025486', 'Octiveran', 'Rexalgan', '4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide', 'Tilcotil (TN)', 'CCRIS 5264', 'SR-01000721894', 'BRN 0572193', 'Tenoxicam (JAN/USAN/INN)', 'UNII-Z1R9N0A399', '4-Hydroxy-2-methyl-N-2-pyridyl-2H-thieno(2,3-e)-1,2-thiazine-3-carboxamide 1,1-dioxide', 'Tenoxicam [USAN:INN:BAN:JAN]', 'Tenoxicam, NSAID', '2H-Thieno[2,3-e]-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', 'Tenoxicam; 4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e]1,2-thiazine-3-carboxamide 1,1-dioxide', 'Mobiflex, Tenoxicam', 'Prestwick_849', 'Tenoxicam(Mobiflex)', 'Ro-120068', 'Spectrum_001430', 'TENOXICAM [INN]', 'TENOXICAM [JAN]', 'TENOXICAM [MI]', 'TENOXICAM [USAN]', 'Opera_ID_1757', 'Prestwick0_000527', 'Prestwick1_000527', 'Prestwick2_000527', 'Prestwick3_000527', 'Spectrum2_001080', 'Spectrum3_001563', 'Spectrum4_000731', 'Spectrum5_001615', 'TENOXICAM [MART.]', 'TENOXICAM [WHO-DD]', '(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxothieno[2,3-e]thiazin-4-one', 'SCHEMBL25343', 'SCHEMBL25344', 'BSPBio_000513', 'BSPBio_003066', 'KBioGR_001022', 'KBioSS_001910', 'MLS001074071', 'MLS006011432', 'BIDD:GT0650', 'DivK1c_000252', 'SPECTRUM1503142', 'SPBio_001100', 'SPBio_002434', 'BPBio1_000565', 'CHEMBL302795', 'CHEMBL3188633', 'SCHEMBL13448847', 'TENOXICAM [EP MONOGRAPH]', 'BCBcMAP01_000251', 'BDBM92332', 'HMS500M14', 'KBio1_000252', 'KBio2_001910', 'KBio2_004478', 'KBio2_007046', 'KBio3_002566', 'NINDS_000252', 'HMS1569J15', 'HMS1923I15', 'HMS2090P19', 'HMS2092L20', 'HMS2096J15', 'HMS2232K23', 'HMS3370L01', 'HMS3656O10', 'HMS3713J15', 'HMS3884N04', 'Pharmakon1600-01503142', 'BCP03624', 'HY-B0440', 'Tox21_110666', 'CCG-40126', 'NSC758397', 's2512', 'AKOS000282084', 'AKOS026750148', 'Tenoxicam degradation impurity standard', 'Tox21_110666_1', 'AC-4526', 'DB00469', 'KS-1313', 'NSC 758397', '4-Hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno-[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', '4-hydroxy-2-methyl-n-pyridin-2-yl-2h-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'IDI1_000252', 'SMP1_000040', 'NCGC00016889-02', 'NCGC00016889-03', 'NCGC00016889-05', 'NCGC00016889-06', 'NCGC00095260-01', 'NCGC00095260-02', 'BT166206', 'BCP0726000170', 'SBI-0051780.P002', 'FT-0659572', 'NS00078018', 'NS00127421', 'SW219788-1', 'T2750', 'C75797', 'D01767', 'Q45050', 'AB00052322-11', 'AB00052322_12', 'AB00052322_13', 'EN300-6487244', 'A832479', 'RO-12-0068/000', 'SR-01000721894-2', 'SR-01000721894-4', 'Q63395752', 'Tenoxicam, British Pharmacopoeia (BP) Reference Standard', 'Z2588038907', 'Tenoxicam, European Pharmacopoeia (EP) Reference Standard', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-dioxide', 'N-(2-pyridyl)-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-dioxide', '(3e)-3-[hydroxy(pyridin-2-ylamino)methylene]-2-methyl-2,3-dihydro4h-thieno[2,3-e] [1,2]thiazin-4-one-1,1-dioxide', '(3Z)-2-methyl-1,1-bis(oxidanylidene)-3-[oxidanyl-(pyridin-2-ylamino)methylidene]thieno[2,3-e][1,2]thiazin-4-one', '(3Z)-3-[hydroxy-(2-pyridinylamino)methylidene]-2-methyl-1,1-dioxo-4-thieno[2,3-e]thiazinone', '4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1lambda6-thieno[2,3-e][1,2]thiazine-3-carboxamide', '4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide1,1-dioxide', '4-Hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide (Tenoxicam)', 'BBL028173', 'STK637103', 'tenoxicam', 'Tenoxicam', '59804-37-4']	337.019098	1.09917	negative	mcebio	pluskal_mce_1D2_C22_id
BYUKOOOZTSTOOH-UHFFFAOYSA-N	BYUKOOOZTSTOOH	O=S(=O)(O)CCSSCCS(=O)(=O)O	O=S(=O)(O)CCSSCCS(=O)(=O)O	45127-11-5	"['45127-11-5', ""2,2'-Dithiodiethanesulfonic acid"", ""2,2'-disulfanediyldiethanesulfonic acid"", '2-(2-sulfoethyldisulfanyl)ethanesulfonic acid', ""Ethanesulfonic acid, 2,2'-dithiobis-"", 'Bis(2-sulfoethyl)disulfide', '(2,2-(disulfane diyl)bis(ethanesulphonic acid)', '6Q2L2H0POF', 'Mesna impurity D', 'UNII-6Q2L2H0POF', ""2,2'-Dithidi-1-ethanesulfonic acid"", 'Coenzyme M disulfide', 'DIMESNA FREE ACID', ""omega,omega'-Ethanedisulfidedisulfonic acid"", '(S-CoM)2', 'SCHEMBL773704', 'CHEMBL2009034', 'DTXSID40196395', 'BYUKOOOZTSTOOH-UHFFFAOYSA-N', 'AMY10917', ""2,2'-dithiobis ethane sulfonic acid"", 'AKOS016002982', 'MESNA IMPURITY D [EP IMPURITY]', ""2,2'-dithiodiethanesulfonic acid;Coenzyme"", 'FT-0603772', 'A26305', 'C19637', 'J-506838', 'Q27265315', "".OMEGA.,.OMEGA.'-ETHANEDISULFIDEDISULFONIC ACID"", 'ACT08742', ""2, 2'-Dithiobisethanesulfonic Acid"", ""Ethanesulfonic acid,2,2'-dithiobis-"", 'DB-070629', '2,2-(disulfane diyl)bis(ethanesulphonic acid)', '16208-51-8', 'Dimesna', 'Tavocept', ""Sodium 2,2'-disulfanediyldiethanesulfonate"", 'Dimesna-d8', 'Dimesna [INN]', 'BNP-7787', '1189975-43-6', 'Bis(2-sulfoethyl)disulfide disodium salt', ""Ethanesulfonic acid, 2,2'-dithiobis-, disodium salt"", 'BNP7787', ""Disodium 2,2'-dithiodiethanesulfonate"", ""Disodium 2,2'-dithio-bis-ethane sulfonate"", 'disodium;2-(2-sulfonatoethyldisulfanyl)ethanesulfonate', '230R951Y4D', 'NSC-716976', 'NSC-760345', ""Ethanesulfonic acid, 2,2'-dithiobis-, sodium salt (1:2)"", 'Dimesnum', 'Dimesnum [INN-Latin]', 'CCRIS 5852', 'BNP 7787', 'EINECS 240-337-2', 'NSC 716976', 'BioNumerik', ""Disodium 2,2'-dithiobis(ethanesulfonate)"", ""beta,beta'-Sulfoethyldisulfide, disodium salt"", 'UNII-230R951Y4D', ""2,2'-Dithiodi-1-ethanesulfonic acid disodium salt"", 'Tavocept;BNP7787', 'Dinatrium 3,4-dithiahexan-1,6-disulfonat', 'DIMESNA [USAN]', 'DIMESNA [MI]', 'DIMESNA [MART.]', 'DIMESNA [WHO-DD]', 'SCHEMBL18847', 'Dinatrium 3,4-dithiahexan-1,6-disulfonat [IUPAC]', ""Ethanesulfonic acid, 2,2'-dithiodi-, disodium salt"", 'CHEMBL2104318', 'DTXSID6066024', 'HMS3264G13', 'HMS3654M20', 'HMS3867M13', 'HMS3884K05', 'BCP21002', 'MFCD00868218', 'AKOS015833466', 'AC-1240', 'AS-2006', 'CCG-213814', ""Disodium 2,2'-dithiobisethane sulfonate"", ""Disodium 2,2'-Dithiobis-ethane Sulfonate"", 'DB-064437', 'FT-0601551', 'FT-0667231', 'SW220298-1', ""DISODIUM 2,2'-DITHIODIETHANESULPHONATE"", 'C73103', 'A883003', 'J-009892', 'Q27253698', '45127-11-5', 'Dimesna', '16208-51-8']"	281.936022	0.1434000000000001	negative	mcebio	pluskal_mce_1D2_C22_id
IDCHQQSVJAAUQQ-UHFFFAOYSA-N	IDCHQQSVJAAUQQ	CCN(CC)CCc1nc(-c2ccccc2)no1	CCN(CC)CCc1nc(-c2ccccc2)no1	Oxolamine	['Oxolamine', '959-14-8', 'N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine', 'Oxolamina', 'Oksalamin', '683 M', 'AF 438', 'oxadiazole; 683M', '5-(2-Diethylaminoethyl)-3-phenyl-1,2,4-oxadiazole', 'AF-438 FREE BASE', 'N,N-Diethyl-3-phenyl-1,2,4-oxadiazole-5-ethanamine', '90BEA145GY', 'SKF 9976 FREE BASE', 'SKF-9976 FREE BASE', 'AF-438 [AS CITRATE]', 'Oxolamine (INN)', 'SKF 9976 [AS CITRATE]', '5-(2-Dietilaminoetil)-3-fenil-1,2,4-oxadiazolo', 'OXOLAMINE [INN]', 'Oxolev', 'Jatan', '1,2,4-OXADIAZOLE, 5-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL-', 'Oxolev A', 'Ossolamina [DCIT]', 'Oxolamina [Italian]', 'Ossolamina', 'Oxolaminum', 'Oxolamine [INN:DCF]', 'N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine', 'Oxolaminum [INN-Latin]', 'Oxolamina [INN-Spanish]', 'EINECS 213-493-4', 'BRN 0527181', 'UNII-90BEA145GY', 'Oksalamin (TN)', '3-Phenyl-5-(beta-diethylaminoethyl)-1,2,4-oxodiazole', '5-(2-Dietilaminoetil)-3-fenil-1,2,4-oxadiazolo [Italian]', 'OXOLAMINE [MI]', 'Prestwick0_000826', 'Prestwick1_000826', 'Prestwick2_000826', 'Prestwick3_000826', 'OXOLAMINE [MART.]', 'EC 213-493-4', 'OXOLAMINE [WHO-DD]', 'BSPBio_000751', 'SCHEMBL893333', 'SPBio_002672', 'BPBio1_000827', '1,2,4-Oxadiazole-5-ethanamine, N,N-diethyl-3-phenyl-', 'CHEMBL1620875', 'DTXSID5023403', 'CHEBI:94607', 'IDCHQQSVJAAUQQ-UHFFFAOYSA-N', 'AKOS027381579', 'DB13216', 'NCGC00179449-01', 'SBI-0207016.P001', 'FT-0748644', 'NS00004544', 'D07387', 'EN300-22203695', 'Q576684', 'BRD-K42596464-048-03-6', 'diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine', '3-Phenyl-5-(.beta.-diethylaminoethyl)-1,2,4-oxodiazole', 'N,N-Diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine 2-hydroxy-1,2,3-propanetricarboxylate', '1949-20-8', 'Oxolamine (citrate)', 'Oxolamine citrate', 'Oxolamine citrate salt', 'Oxalamine citrate salt', 'OXALAMINE CITRATE', 'MLS002154019', 'DTXSID9045556', 'SKF-9976 citrate;AF-438 citrate', 'NSC-759304', 'NCGC00017037-01', 'SMR001233346', 'CAS-1949-20-8', 'DTXCID7025556', 'SR-01000841252', '5-(2-[Diethylamino]ethyl)-3-phenyl-1,2,4-oxadiazole citrate salt', '5-[2-(diethylamino)ethyl]-3-phenyl-1,2,4-oxadiazole citrate salt', 'Prestwick_123', 'FLOGOBRON', 'PRILON', 'AF-438 citrate', 'SKF-9976 citrate', 'MLS004712043', 'OXOLAMINE CITRATE [MI]', 'SCHEMBL3498928', 'CHEMBL1448044', 'OXOLAMINE CITRATE [MART.]', 'HMS1570F13', 'HMS2097F13', 'HMS2235J16', 'HMS3264O06', 'HMS3714F13', 'Pharmakon1600-01506027', 'OXOLAMINE CITRATE [WHO-DD]', 'BAA94920', 'HY-B1042', 'SKF-9976', 'Tox21_110749', 'AF-438', 'NSC759304', 's6437', 'Tox21_110749_1', 'CCG-213968', 'CS-4563', 'NSC-100298', 'NCGC00179449-03', 'MS-27837', 'FT-0713943', 'D08316', 'F85218', 'Q-201527', 'SR-01000841252-2', 'SR-01000841252-3', 'SR-01000841252-4', 'Q27281991', '3-Phenyl-5-[2-diethylamino]ethyl-1,2,4-oxadiazole, citrate', '5-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL-1,2,4-OXADIAZOLE CITRATE (1:1)', 'N,N-Diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'SKF-9976 citrate; AF-438 citrate', 'Oxolamine', 'Oxolamine (citrate)', '1949-20-8']	245.152812	2.18617	positive	mcebio	pluskal_mce_1D2_C22_id
LLECMGGNFBKPRH-UHFFFAOYSA-N	LLECMGGNFBKPRH	Cc1c(NC(=O)c2ccccc2C(=O)O)c(C)ccc1	Cc1c(NC(=O)c2ccccc2C(=O)O)c(C)ccc1	Ftaxilide	"['Ftaxilide', '19368-18-4', 'Histanorm', ""2',6'-Dimethylphthalanilic acid"", '2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid', '2-(2,6-Dimethylphenylcarbamoyl)benzoic acid', 'NSC-16112', 'DTXSID5046300', '2-(((2,6-Dimethylphenyl)amino)carbonyl)benzoic acid', '7Z71845H3F', 'NCGC00160683-01', '2-((2,6-Dimethylphenyl)carbamoyl)benzoic acid', 'DTXCID3026300', 'Ftaxilidum', 'Ftaxilida', 'Ftaxilide [INN:DCF]', 'Ftaxilidum [INN-Latin]', 'Ftaxilida [INN-Spanish]', 'Phthalic 2,6-dimethylanilide', 'CAS-19368-18-4', 'MP 12', 'SR-01000253137', 'NSC 16112', '2-{[(2,6-dimethylphenyl)amino]carbonyl}benzoic acid', ""Phthalanilic acid, 2',6'-dimethyl-"", 'BRN 2659992', 'Ftaxilid', 'UNII-7Z71845H3F', 'MP-12-P', 'Benzoic acid, 2-(((2,6-dimethylphenyl)amino)carbonyl)-', 'FTAXILIDE [INN]', 'Oprea1_160752', 'MLS000876772', 'SCHEMBL1170617', ""Phthalanilic acid,6'-dimethyl-"", 'CHEMBL1308252', 'HMS2981J15', 'HMS3264M09', 'Pharmakon1600-01504523', 'HY-B1040', 'NSC16112', 'Tox21_111986', 'NSC758893', 's6464', 'AKOS001678089', 'Tox21_111986_1', 'CCG-213931', 'CS-4559', 'N-(2,6-XYLYL)PHTHALAMIC ACID', 'NSC-758893', 'NCGC00160683-03', 'AS-76726', 'SMR000673583', 'SBI-0207060.P001', 'NS00123198', '2-[(2,6-dimethylanilino)carbonyl]benzoic acid', 'C73685', 'AB00865150_06', 'AK-918/41204433', 'SR-01000253137-1', 'SR-01000253137-3', 'BRD-K05724540-001-04-4', 'Q27269063', 'MFCD00029943', 'STK267964', 'DS-000691', '2-(2,6-Dimethylphenylcarbamoyl)benzoic acid, 97%', 'Benzoic acid,2-[[(2,6-dimethylphenyl)amino]carbonyl]-', 'Ftaxilide', 'Ftaxilide', '19368-18-4']"	269.105193	2.654490000000001	both	mcebio	pluskal_mce_1D2_C22_id
POZRVZJJTULAOH-LHZXLZLDSA-N	POZRVZJJTULAOH	C#CC1(O)CCC2C3CCC4=Cc5c(cno5)CC4(C)C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C	danazol	"['danazol', 'Danocrine', '17230-88-5', 'Chronogyn', 'Winobanin', 'Danol', 'Cyclomen', 'Danazolum', 'Ladogal', 'Danzol', 'Danatrol', 'Danazol, USP', 'WIN-17757', 'WIN 17,757', 'Danazole', 'N29QWW3BUO', '(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol', 'WIN 17757', 'Danovaol', 'CHEBI:4315', 'Danokrin', 'DTXSID2022880', 'NSC-270916', 'NCGC00164400-01', 'Danogen', 'Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol, (17alpha)-', 'Danazolum [INN-Latin]', 'NSC 270916', 'Bonzol', 'DTXCID202880', 'Danocrine (TN)', 'SMR000058321', 'CCRIS 6747', 'EINECS 241-270-1', 'UNII-N29QWW3BUO', 'Vasaloc', '17-alpha-Pregn-4-en-20-yno(2,3-d)isoxazol-17-ol', 'Optina', 'Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol, (17alpha)-', '17-alpha-2,4-Pregnadien-20-yno(2,3-d)isoxazol-17-ol', '17alpha-Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol', 'NSC270916', 'Win 17, 757', 'Prestwick_150', 'CAS-17230-88-5', 'Danazol [USAN:USP:INN:BAN:JAN]', 'DANAZOL [VANDF]', 'ethynyl(dimethyl)[?]ol', '2,3-Isoxazolethisterone', 'DANAZOL [USAN]', 'DANAZOL [INN]', 'DANAZOL [JAN]', 'DANAZOL [MI]', 'DANAZOL [MART.]', 'Prestwick0_000105', 'Prestwick1_000105', 'Prestwick2_000105', 'Prestwick3_000105', 'DANAZOL [USP-RS]', 'DANAZOL [WHO-DD]', 'CHEMBL1479', 'SCHEMBL21107', 'BSPBio_000090', '(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol', 'MLS001066617', 'MLS001306473', 'Danazol (JP17/USP/INN)', 'DANAZOL [ORANGE BOOK]', 'SPBio_002029', 'BPBio1_000100', 'GTPL6942', 'DANAZOL [USP MONOGRAPH]', '2,4,17alpha-Pregnadien-20-yno[2,3-d]-isoxa-zol-17-ol', 'Win-17,757', 'HMS1568E12', 'HMS2090A22', 'HMS2095E12', 'HMS2231M08', 'HMS3259M10', 'HMS3712E12', 'Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol,(17alpha)-', ""[1,2]oxazolo[4',5':2,3]-17alpha-pregn-4-en-20-yn-17-ol"", '17.Alpha.-Pregna-2, {4-dien-20-yno[2,3-d]isoxazol-17-ol}', 'BCP11914', 'HY-B1029', 'Tox21_112114', 'Tox21_301940', 'BDBM50423541', 'MFCD00056838', 's9506', 'AKOS015961192', 'Danazol (1.0 mg/mL in acetonitrile)', 'Tox21_112114_1', 'AC-6836', 'CCG-220105', 'CS-4547', 'Danazol 100 microg/mL in Acetonitrile', 'DB01406', 'NC00557', 'NCGC00179665-01', 'NCGC00179665-02', 'NCGC00179665-04', 'NCGC00255335-01', '1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol', 'AS-13035', 'NS00004972', 'C06938', 'D00289', 'Q419652', 'SR-01000760722', 'SR-05000000445', 'SR-01000760722-2', 'SR-05000000445-2', 'W-107864', '17a-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol', 'BRD-K48970916-001-03-0', '(17a)-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol', '17a-Pregna-2,4-dien-20-yne-[2,3-d]isoxazole-17b-ol', '1-(P-TOSYL)-3,4,4-TRIMETHYL-2-IMIDAZOLINIUMIODIDE', '17 alpha-pregna-2,4-dien-20-yno[2,3-D] isoxazol-17 beta-ol', '17.ALPHA.-PREGNA-2,4-DIEN-20-YNO(2,3)-DISOXAZOL-17-OL', 'Pregna-2, {4-dien-20-yno[2,3-d]isoxazol-17-ol,} (17.alpha.)-', 'PREGNA-2,4-DIEN-20-YNO(2,3-D)ISOXAZOL-17-OL,(17.ALPHA.)-', '(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol', '(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol', '1-ethynyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-10a,12a-dimethyl-1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol', '1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazole- pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol deriv.', 'danazol', 'Danazol', '17230-88-5']"	337.204179	4.111580000000004	positive	mcebio	pluskal_mce_1D2_C22_id
GKIRPKYJQBWNGO-OCEACIFDSA-N	GKIRPKYJQBWNGO	CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1	CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1	Enclomiphene	['Enclomiphene', 'clomiphene', 'Clomifene', 'trans-Clomiphene', 'Enclomifene', '15690-57-0', 'trans-Clomifene', 'Enclomiphene [USAN]', 'ISOMER B', 'RMI 16,289', 'Cisclomiphene', 'Enclomifene [INN]', 'Clomiphene trans-form', 'ISOMER-B', 'R6D2UI4FLS', 'Clomifeno', '(E)-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine', 'Rmi-16,289', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine', 'ICI-46476', 'RMI-16289', 'Enclomiphene (USAN)', 'Transclomifenum', '911-45-5', 'Ethanamine, 2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethyl-, (E)-', 'Ethanamine, 2-[4-[(1E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethyl-', 'Chlomaphene', 'Chloramifene', 'Clomifen', 'Enclomifeno', 'Enclomifenum', 'Enclomifenum [INN-Latin]', 'Enclomifeno [INN-Spanish]', 'UNII-R6D2UI4FLS', 'ICI 46476', 'Clomifene (TN)', 'Clomifene (INN)', 'NCGC00179503-02', '53Q', 'trans-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine', 'Prestwick2_000397', 'Prestwick3_000397', 'CHEMBL954', 'trans-2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine', 'BSPBio_000613', 'MLS001304092', 'MLS006011852', 'BIDD:ER0223', 'BIDD:GT0216', 'ENCLOMIPHENE [WHO-DD]', '{2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine', '2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine', '2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine', 'BPBio1_000675', 'GTPL7619', 'BDBM55354', 'cid_1548953', 'cid_6420009', 'DTXSID201318048', 'HMS2090O17', 'HMS2232E06', 'CLOMIPHENE TRANS-FORM [MI]', 'Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-, (E)-', 'AKOS005459442', 'DB06735', 'ETHANAMINE, 2-[4-[(1E)-2-CHLORO-1,2-DIPHENYLETHENYL]PHENOXY]-N,N-DIETHYL', 'NCGC00179503-01', 'NCGC00179503-12', 'SMR000718756', 'SMR004703502', 'HY-118861', 'CS-0069846', 'NS00121637', 'C06917', 'D07726', 'D08910', 'BRD-K04218075-048-03-4', '1-(p-.beta.-Diethylaminoethoxyphenyl)-1,2-diphenyl-2-chloroethylene', '1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene; clomiphene', '2-[4-[(E)-2-chloro-1,2-di(phenyl)ethenyl]phenoxy]-N,N-diethylethanamine', '2-[4-[(E)-2-chloro-1,2-diphenyl-vinyl]phenoxy]-N,N-diethyl-ethanamine', '2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine', 'Clomifenum', 'CHEBI:3752', '2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethanamine', '2-(p-(beta-chloro-alpha-phenylstyryl)phenoxy)triethylamine', 'STK525981', '50-41-9', 'Clomiphene (citrate)', 'Enclomiphene citrate', 'trans-Clomiphene citrate', '7599-79-3', 'CLOMIPHENE CITRATE', 'trans-Clomifene citrate', 'Androxal', 'Enclomid', '(E)-Clomiphene citrate', 'Enclomiphene citrate [USAN]', 'Clomiphene b citrate', 'Clomid', '7599-79-3 (citrate)', 'J303A6U9Y6', 'Chloramiphene', 'Enclomiphene citrate (USAN)', 'Enclomifene citrate', '(E)-2-(4-(2-chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate', 'SR-01000736753', 'UNII-J303A6U9Y6', 'Serophene (TN)', 'Androxal (TN)', '2-(4-(2-Chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'Prestwick_757', 'Clomid (TN)', 'Clomiphene citrate (USP)', 'Clomifene citrate (JP17)', 'MLS002548893', 'SCHEMBL220459', 'CHEMBL1200667', 'DTXSID80226887', 'HMS1569O15', 'HMS2096O15', 'HMS2230I16', 'HMS3713O15', '43054-45-1', 'EX-A2939', 'HY-B0463', 'ENCLOMIPHENE CITRATE [WHO-DD]', 'Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-, citrate, (E)-', 'CCG-220397', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'AS-13733', 'Clomiphene citrate salt, analytical standard', 'D00962', 'D10876', 'A828113', 'Q-200877', 'SR-01000736753-4', 'SR-01000736753-8', 'Q27281081', 'Clomifene citrate, European Pharmacopoeia (EP) Reference Standard', 'Clomiphene citrate, United States Pharmacopeia (USP) Reference Standard', 'Clomifene citrate for performance test, European Pharmacopoeia (EP) Reference Standard', '2-[4-[(E)-2-chloranyl-1,2-diphenyl-ethenyl]phenoxy]-N,N-diethyl-ethanamine; 2-oxidanylpropane-1,2,3-tricarboxylic acid', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'ETHANAMINE, 2-(4-((1E)-2-CHLORO-1,2-DIPHENYLETHENYL)PHENOXY)-N,N-DIETHYL-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', 'Clomifene citrate', 'Enclomiphene', 'Clomiphene (citrate)', '50-41-9']	405.185942	5.936060000000006	positive	mcebio	pluskal_mce_1D2_C22_id
CPJSUEIXXCENMM-UHFFFAOYSA-N	CPJSUEIXXCENMM	CCOc1ccc(NC(C)=O)cc1	CCOc1ccc(NC(C)=O)cc1	phenacetin	"['phenacetin', '62-44-2', 'N-(4-Ethoxyphenyl)acetamide', 'Acetophenetidin', 'Acetphenetidin', 'Acetophenetidine', 'Acetophenetin', 'p-Acetophenetidide', 'Phenacetine', 'Phenazetin', 'Phenacetinum', 'Fenidina', 'Kalmin', ""4'-Ethoxyacetanilide"", 'Achrocidin', 'Codempiral', 'Commotional', 'Contradol', 'Contradouleur', '4-Ethoxyacetanilide', 'Fenacetina', 'p-Acetophenetidine', 'Pertonal', 'Phenacet', 'Phenacitin', 'Phenedina', 'Phenidin', 'Pyraphen', 'Fenina', 'Phenin', 'p-Ethoxyacetanilide', 'p-Acetophenetide', 'p-Acetphenetidin', 'Acetamide, N-(4-ethoxyphenyl)-', 'Clistanol', 'Coricidin', 'Coriforte', 'Daprisal', 'Dolostop', 'Emprazil', 'Fortacyl', 'Gelonida', 'Helvagit', 'Hocophen', 'Melaforte', 'Paramette', 'Paratodol', 'Phenazetina', 'Pyrroxate', 'Quadronal', 'Salgydal', 'Sanalgine', 'Stellacyl', 'Synalogos', 'Tetracydin', 'Anapac', 'Dasikon', 'Edrisal', 'Empiral', 'Epragen', 'Gewodin', 'Pamprin', 'Seranex', 'Sinedal', 'Sinubid', 'Sinutab', 'Treupel', 'Acetylphenetidin', 'Fenia', 'Malex', 'Tacol', 'Viden', 'Xaril', 'Kafa', 'para-Phenacetin', 'Phenaphen plus', 'Bromo seltzer', 'Robaxisal-ph', 'Citra-fort', 'Aceto-4-phenetidine', 'Dasin ch', 'Emprazil-C', 'Paracetophenetidin', 'Acet-p-phenalide', 'Coryban-D', ""Hjorton'S powder"", 'Acet-p-phenetidin', 'Thephorin A-C', 'Buff-A-Comp', 'Para-acetphenetidin', 'Melabon', 'N-Acetyl-p-phenetidine', 'Phenodyne', 'Saridon', 'Sinutabs', 'Veganine', '1-Acetamido-4-ethoxybenzene', 'Aceto-para-phenalide', 'para-Acetophenetidide', 'Super Anahist', ""Acetanilide, 4'-ethoxy-"", 'Aceto-para-phenetidide', 'p-Phenetidine, N-acetyl-', 'Fenacetin', 'Fiorinal', 'para-Acetophenetidine', 'Rcra waste number U187', 'para-Ethoxyacetanilide', 'Fenacetin [Czech]', 'Acetamide, N-(4-ethoxyphenol)-', 'N-para-Ethoxyphenylacetamide', 'CCRIS 496', 'N-Acetyl-4-ethoxyaniline', 'N-Acetyl-para-phenetidine', 'Fenacetina [INN-Spanish]', 'HSDB 3152', 'p-Ethoxyanilid kyseliny octove', 'BRN 1869238', '4-(Acetylamino)phenetole', 'Acetic acid amide, N-(4-ethoxyphenyl)-', 'Phenacetin Melting Point Standard', 'Phenacetin-d3', 'AI3-00783', 'UNII-ER0CTH01H9', 'NSC 7651', 'NSC-7651', 'EINECS 200-533-0', 'ER0CTH01H9', '4-Ethoxy-1-acetylaminobenzene', 'p-Ethoxyanilid kyseliny octove [Czech]', '69323-74-6', 'CHEBI:8050', 'DTXSID1021116', 'Phenacetin (Standard)', '1-Acetyl-p-phenetidin', 'N-Acetyl-p-ethoxyaniline', 'DTXCID001116', 'N-[4-(ethyloxy)phenyl]acetamide', 'NSC7651', 'MFCD00009094', 'CAS-62-44-2', 'NCGC00016281-06', 'Acetamide, N-[4-(ethoxy-1-13C)phenyl]-', 'PHENACETIN (IARC)', 'PHENACETIN [IARC]', 'PHENACETIN (MART.)', 'PHENACETIN [MART.]', 'PHENACETIN (USP-RS)', 'PHENACETIN [USP-RS]', 'Phenacetin (p-Acetophenetidide)', 'paracetophentidin', 'Phenacetine [INN-French]', 'Phenacetinum [INN-Latin]', '40674-52-0', 'SMR000752916', 'SR-01000787183', 'RCRA waste no. U187', 'Terracydin', 'Phenacetin [USP:INN:JAN]', 'N-(4-ethoxyphenyl)-acetamide', 'Acetamide,N-(4-ethoxyphenyl)-', 'Zactirin compound', 'p-Acetophenetitide', 'Prestwick_862', 'Phenacetin, 97%', '4-Ethoxy-acetanilid', 'N-acetylphenetylamine', 'para Acetylphenetidin', 'FENEDINA', '4-Ethoxy-acetanilide', '4-Ethoxy Acetanilide', 'ASA COMPOUND', 'Butigetic (Salt/Mix)', 'Spectrum_000782', 'Acetanilide, p-ethoxy-', 'PHENACETIN [MI]', 'Phenacetin (JAN/INN)', 'PHENACETIN [INN]', 'PHENACETIN [JAN]', 'Prestwick0_000533', 'Prestwick1_000533', 'Prestwick2_000533', 'Prestwick3_000533', 'Spectrum2_001940', 'Spectrum3_001404', 'Spectrum4_000515', 'Spectrum5_001902', 'PARA-ACETOPHENETIDE', 'PHENACETIN [HSDB]', 'PHENACETIN [INCI]', ""4'ETHOXYACETANILIDE"", 'ACET-PARA-PHENALIDE', 'p-Acetophenetidide (8CI)', 'PARA-ACETOPHENETIDIN', 'PHENACETIN [VANDF]', 'PHENACETINUM [HPUS]', 'WLN: 2OR DMV1', 'N-(4-ethoxyphenol)acetamide', 'PHENACETIN [WHO-DD]', 'SCHEMBL23280', 'BSPBio_000545', 'BSPBio_003048', 'KBioGR_001089', 'KBioSS_001262', 'N-(4-ethoxyphenyl)ethanamide', 'PARA-ETHOXY-ACETANILID', 'MLS001304971', 'MLS002153862', 'MLS002303055', 'CHEMBL16073', 'DivK1c_000580', 'P-A-C Compound (Salt/Mix)', 'SPECTRUM1500642', 'SPBio_001979', 'SPBio_002466', 'BPBio1_000601', 'GTPL7402', ""ACETANILIDE,4'-ETHOXY-"", 'P-PHENETIDINE, N-ACETYL', 'SCHEMBL20476396', 'HMS501M22', 'HY-B0476R', 'KBio1_000580', 'KBio2_001262', 'KBio2_003830', 'KBio2_006398', 'KBio3_002268', 'N02BE03', 'NINDS_000580', 'HMS1569L07', 'HMS1921M21', 'HMS2092E14', 'HMS2096L07', 'HMS2234P11', 'HMS3373I02', 'HMS3651N07', 'HMS3713L07', 'HMS3884H10', 'Pharmakon1600-01500642', 'BCP09084', 'HY-B0476', 'Phenacetin, >=98.0% (HPLC)', 'N-PARA-ETHOXYPHENYL-ACETAMIDE', 'Tox21_110347', 'Tox21_201926', 'Tox21_302895', 'BDBM50420191', 'CCG-39439', 'NSC757401', 'AKOS000370201', 'Phenacetin 1.0 mg/ml in Acetonitrile', 'Tox21_110347_1', 'DB03783', 'NSC-757401', 'IDI1_000580', 'Acetamide, N-(4-ethoxyphenyl)- (9CI)', 'NCGC00016281-01', 'NCGC00016281-02', 'NCGC00016281-03', 'NCGC00016281-04', 'NCGC00016281-05', 'NCGC00016281-07', 'NCGC00016281-08', 'NCGC00016281-11', 'NCGC00091376-01', 'NCGC00091376-02', 'NCGC00091376-03', 'NCGC00091376-04', 'NCGC00091376-05', 'NCGC00256345-01', 'NCGC00259475-01', '1ST10057', 'AC-28909', 'SBI-0051571.P002', 'Phenacetin, Vetec(TM) reagent grade, 98%', 'AB00052135', 'CS-0694917', 'NS00006373', 'P1669', 'S2577', 'SW196989-3', 'BIM-0051571.0001', 'C07591', 'D00569', 'D84419', 'EN300-178258', 'AB00052135_10', 'AB00052135_11', 'ACETIC ACID, AMIDE, N(4-ETHOXYPHENYL)-', 'A833774', 'AE-848/04969036', 'Q419175', 'Phenacetin (136 degrees C) Melting Point Standard', 'Phenacetin (p-Acetophenetidide), 1mg/ml in Methanol', 'SR-01000787183-2', 'SR-01000787183-3', 'BRD-K38323065-001-05-8', 'BRD-K38323065-001-09-0', 'Z27807932', 'Acetophenetidine Acetophenidin Acetylphenetidine Phenacetin', 'Phenacetin, United States Pharmacopeia (USP) Reference Standard', 'Phenacetin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12', 'N4E', 'Phenacetin melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'Phenacetin-d5', 'FT-0631277', 'FT-0673664', 'Darvon compound', 'Synalgos-dc', 'Phenacetin-ethoxy-[d5]', ""4'-Ethoxyacetanilide, 97%"", 'STK011463', 'DB-054164', 'phenacetin', 'Phenacetin', '62-44-2']"	179.094629	1.20068	positive	mcebio	pluskal_mce_1D2_C22_id
FJAOGFGHTPYADT-SFHVURJKSA-N	FJAOGFGHTPYADT	CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2	C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2	AZ3451	['AZ3451', '2100284-59-9', 'AZ 3451', 'AZ-3451', '(S)-2-(6-bromobenzo[d][1,3]dioxol-5-yl)-N-(4-cyanophenyl)-1-(1-cyclohexylethyl)-1H-benzo[d]imidazole-5-carboxamide', 'CHEMBL4128763', '2-(6-Bromanyl-1,3-Benzodioxol-5-Yl)-~{n}-(4-Cyanophenyl)-1-[(1~{s})-1-Cyclohexylethyl]benzimidazole-5-Carboxamide', '2-(6-Bromo-1,3-benzodioxol-5-yl)-N-(4-cyanophenyl)-1-[(1S)-1-cyclohexylethyl]-1H-benzimidazole-5-carboxamide', '2-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-cyanophenyl)-1-[(1S)-1-cyclohexylethyl]benzimidazole-5-carboxamide', 'GTPL9560', 'CHEBI:189647', 'EX-A1865', 'BDBM50274114', 'MFCD31728469', 's9744', 'AKOS037649059', 'AT14151', 'AC-36220', 'BS-16462', 'HY-112558', 'CS-0046379', '8UN', 'AZ3451', 'AZ3451', '2100284-59-9']	570.126653	5.236490000000004	both	mcebio	pluskal_mce_1D2_C22_id
QNYRAEKLMNDRFY-UHFFFAOYSA-N	QNYRAEKLMNDRFY	O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1	O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1	JZL195	['JZL195', '1210004-12-8', 'JZL 195', 'JZL-195', '(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate', 'TP6P2HKJ54', '4-nitrophenyl 4-(3-phenoxybenzyl)piperazine-1-carboxylate', 'CHEMBL606201', '4-nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate', '4-Nitrophenyl 4-((3-phenoxyphenyl)methyl)-1-piperazinecarboxylate', '4-Nitrophenyl 4-[(3-phenoxyphenyl)methyl]-1-piperazinecarboxylate', 'UNII-TP6P2HKJ54', 'MLS006010728', 'GTPL8606', 'SCHEMBL19744767', 'EX-A635', 'QNYRAEKLMNDRFY-UHFFFAOYSA-N', 'DTXSID401029877', 'BCP23894', 'JZL-195?', 'JZL-195; JZL 195', 'BDBM50307083', 'MFCD18382122', 'NSC763527', 's6609', 'AKOS024458308', 'CS-3374', 'NSC-763527', 'NCGC00346837-01', 'NCGC00346837-02', 'AC-36809', 'BS-14525', 'HY-15250', 'JZL195, >=98% (HPLC)', 'SMR004701690', 'NS00017577', 'J-004424', 'Q6109295', '4-Nitrophenyl 4-(3-phenoxybenzyl)-1-piperazinecarboxylate', '1-Piperazinecarboxylic acid, 4-[(3-phenoxyphenyl)methyl]-, 4-nitrophenyl ester', '4-[(3-Phenoxyphenyl)methyl]-1-piperazinecarboxylic acid 4-nitrophenyl ester', 'FT-0700116', 'A12390', 'JZL195', 'JZL195', '1210004-12-8']	433.163771	2.8811500000000017	positive	mcebio	pluskal_mce_1D2_C23_id
IJCMHHSFXFMZAI-UHFFFAOYSA-N	IJCMHHSFXFMZAI	Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2	Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2	BQU57	['BQU57', '1637739-82-2', '6-Amino-1,3-dimethyl-4-(4-(trifluoromethyl)phenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile', 'BQU-57', 'C16H13F3N4O', 'Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-', '6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[2,3-c]pyrazole-5-carbonitrile', '6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile', 'BQU 57', 'IJCMHHSFXFMZAI-UHFFFAOYSA-N', 'CHEMBL3927655', 'SCHEMBL17422155', 'BCP16865', 'EX-A2352', 'MFCD28902198', 's7607', 'AKOS026750401', 'CCG-267849', 'CS-5110', 'NCGC00378431-01', 'NCGC00378431-08', 'NCGC00378431-09', 'AC-35257', 'AS-16521', 'HY-12875', 'EN300-198292', 'N11426', 'A899364', 'Z275367190', 'BQU57', 'BQU57', '1637739-82-2']	334.104146	2.28425	positive	mcebio	pluskal_mce_1D2_C23_id
RDTDWGQDFJPTPD-UHFFFAOYSA-N	RDTDWGQDFJPTPD	O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1	O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1	Aurora Kinase Inhibitor III	['Aurora Kinase Inhibitor III', '879127-16-9', 'Aurora Kinase Inhibitor 3', '2np8', 'N-(3-((4-((3-(trifluoromethyl)phenyl)amino)pyrimidin-2-yl)amino)phenyl)cyclopropanecarboxamide', 'AKI-7169', 'N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide', 'N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide', 'Aurora kinase inhibitor-3', 'E9Q3ZU9CRL', 'INH-1', 'CHEMBL383899', 'Cyclopropanecarboxylic acid-(3-(4-(3-trifluoromethyl-phenylamino)-pyrimidin-2-ylamino)-phenyl)-amide', 'MFCD09265250', 'C-1368', 'Cyclopropanecarboxamide, N-(3-((4-((3-(trifluoromethyl)phenyl)amino)-2-pyrimidinyl)amino)phenyl)-', 'N-[3-[[4-[[3-(trifluoromethyl)phenyl]amino]-2-pyrimidinyl]amino]phenyl]-cyclopropanecarboxamide', 'Anilinopyrimidine1', 'UNII-E9Q3ZU9CRL', 'SCHEMBL676556', 'GTPL5931', 'DTXSID20429557', 'RDTDWGQDFJPTPD-UHFFFAOYSA-N', 'HMS3229A22', 'HMS3229O19', 'K00603a', 'BCP30248', 'EX-A3160', 'BDBM50200392', 's2931', 'ZB1600', 'AKOS017344660', 'CCG-206736', 'CCG-206818', 'DB07545', 'NCGC00167956-01', 'AKI-7169(Aurora Kinase Inhibitor III)', 'BS-18204', 'CC3', 'Cyclopropanecarboxylic acid(3-(4-(3-tri', 'AKI-7169(Aurora Kinase Inhibitor III)?', 'DB-221561', 'HY-112373', 'CS-0045304', 'NS00071007', 'D80989', 'Q27074626', 'N-3-4-3-trifluoromethyl)phenylamino)pyrimidin-2-ylamino)phenyl)cyclopropanecarboxamide', 'Cyclopropanecarboxylic acid {3-[4-(3-trifluoromethyl-phenylamino)-pyrimidin-2-ylamino]-phenyl}-amide', 'Cyclopropanecarboxylic acid {3-[4-(3-trifluoromethyl-phenylamino)-pyrimidin-2-ylamino]-phenyl}-amide, >=98% (HPLC), solid', 'N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}-2-pyrimidinyl)amino]phenyl}cyclopropanecarboxamide', '6-[3-(Trifluoromethyl)anilino]-2-[3-(cyclopropylcarbonylamino)anilino]pyrimidine', 'Aurora Kinase Inhibitor III', 'Aurora Kinase Inhibitor 3', '879127-16-9']	413.146345	3.3733400000000024	both	mcebio	pluskal_mce_1D2_C23_id
FWRFPHJSGLYXTD-UHFFFAOYSA-N	FWRFPHJSGLYXTD	N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1	N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1	ETC-206	['ETC-206', '1464151-33-4', 'Tinodasertib', '4-(6-(4-(morpholine-4-carbonyl)phenyl)imidazo[1,2-a]pyridin-3-yl)benzonitrile', 'AUM001', 'AUM-001', 'ETC206', 'MND3WX2R7I', 'ETC1907206', '4-[6-[4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile', '4-{6-[4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl}benzonitrile', 'Benzonitrile, 4-(6-(4-(4-morpholinylcarbonyl)phenyl)imidazo(1,2-a)pyridin-3-yl)-', 'tinodasertib [INN]', 'UNII-MND3WX2R7I', 'CHEMBL4211649', 'SCHEMBL15288605', 'GTPL12385', 'FWRFPHJSGLYXTD-UHFFFAOYSA-N', 'US9908886, Example 96', 'BDBM375544', 'BCP30906', 'EX-A4504', 'MFCD31692387', 's6658', 'AKOS040741712', 'ETC-206 (AUM 001)', 'ETC-1907206', 'compound 48 [PMID: 29683667]', 'MS-27017', 'HY-112424', 'CS-0046041', 'F88611', 'ETC 206; ETC206;ETC-1907206', '4-{6-[4-(morpholine-4-carbonyl)phenyl]imidazo[1,2- a]pyridin-3-yl}benzonitrile', 'ETC-206', 'ETC-206', '1464151-33-4']	408.158626	2.928710000000001	positive	mcebio	pluskal_mce_1D2_C23_id
SNRUTMWCDZHKKM-UHFFFAOYSA-N	SNRUTMWCDZHKKM	CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cc(S(N)(=O)=O)ccc2)ncc1	CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cc(S(N)(=O)=O)ccc2)ncc1	GW806742X	['GW806742X', '579515-63-2', '1-[4-[methyl-[2-[(3-Sulfamoylphenyl)amino]pyrimidin-4-Yl]amino]phenyl]-3-[4-(Trifluoromethyloxy)phenyl]urea', '3-((4-(methyl(4-(3-(4-(trifluoromethoxy)phenyl)ureido)phenyl)amino)pyrimidin-2-yl)amino)benzenesulfonamide', '1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea', '3-{4-[methyl({2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl})amino]phenyl}-1-[4-(trifluoromethoxy)phenyl]urea', 'urea deriv. 23', 'MLKL compound 1', 'BDBM5832', 'CHEMBL188381', 'GTPL9513', 'SCHEMBL4813162', 'SNRUTMWCDZHKKM-UHFFFAOYSA-N', 'HMS3303M11', 'HMS3305G22', 'BCP29591', 'EX-A1843', 'NSC756366', 'AKOS037643420', 'GW806742X?', 'NSC-756366', 'compound 23 [PMID: 15990302]', 'NCGC00242042-01', 'NCGC00242042-02', 'AC-36204', 'AS-16342', 'HY-112292', 'CS-0044745', 'GW806742X, >=98% (HPLC)', 'E73432', 'AB01092217-01', 'A899794', 'GW-806742X;GW 806742X;MLKL compound 1', '1-{4-[methyl({2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl})amino]phenyl}-3-[4-(trifluoromethoxy)phenyl]urea', '6UX', 'GW806742X', 'GW806742X', '579515-63-2']	573.140608	2.32402	both	mcebio	pluskal_mce_1D2_C23_id
CEFJVGZHQAGLHS-UHFFFAOYSA-N	CEFJVGZHQAGLHS	CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21	CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21	1442472-39-0	"['1442472-39-0', 'DCC-2618', ""N-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3- yl]-2-fluorophenyl}-N'-phenylurea"", 'Ripretinib', ""Urea, N-[4-bromo-5-[1-ethyl-1,2-dihydro-7-(methylamino)-2-oxo-1,6- naphthyridin-3-yl]-2-fluorophenyl]-N'-phenyl-39-0"", 'qinlock', 'Ripretinib free base', 'Quinlock', 'Ripretinib (DCC-2618)', 'Ripretinib [USAN]', 'DCC2618', '9XW757O13D', '1-(4-bromo-5-(1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-2-fluorophenyl)-3-phenylurea', 'UNII-9XW757O13D', 'Ripretinib (USAN)', '1442472-39-0 (free base)', ""Urea, N-(4-bromo-5-(1-ethyl-1,2-dihydro-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl)-N'-phenyl-"", ""N-(4-bromo-5-(1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-2-fluorophenyl)-N'-phenylurea"", '1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea', 'ripretinibum', 'Qinlock (TN)', 'RIPRETINIB [MI]', 'RIPRETINIB [INN]', 'RIPRETINIB [WHO-DD]', 'C24H21BrFN5O2', 'GTPL9175', 'CHEMBL4216467', 'RIPRETINIB [ORANGE BOOK]', 'SCHEMBL14999718', 'DTXSID201027956', 'KIT/PDGFR Inhibitor DCC-2618', 'BCP29218', 'EX-A4883', 's8757', 'AKOS040759418', 'AT18473', 'DB14840', 'AC-36722', 'MS-29471', 'HY-112306', 'CS-0044835', 'D11353', 'EN300-22895298', 'DCC 2618;DCC2618;KIT/PDGFR inhibitor;Ripretinib', ""1-N'-(2,5-difluoro-4-(2-(1-methylpyrazol-4-yl)pyridin-4-yl)oxyphenyl)-1-N'-phenylcyclopropane-1,1-dicarboxamide"", '3-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-1-phenylurea', '3-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl}-1-phenylurea', '1442472-39-0', 'Ripretinib', '1442472-39-0']"	509.086265	4.620320000000003	positive	mcebio	pluskal_mce_1D2_C23_id
XYLPKCDRAAYATL-OAHLLOKOSA-N	XYLPKCDRAAYATL	Cc1noc(C)c1-c1c2OCC(c3ccccn3)n3c(=O)[nH]c(c23)cc1	Cc1noc(C)c1-c1c2OC[C@H](c3ccccn3)n3c(=O)[nH]c(c23)cc1	INCB054329	['INCB054329', '1628607-64-6', 'INCB-054329', '(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one', 'SCHEMBL16038298', 'INCB54329', 'US9624241, Example 14', 'XYLPKCDRAAYATL-OAHLLOKOSA-N', 'BDBM318469', 'INCB-54329', 'EX-A3126', 'NSC816024', 's8753', 'AKOS040745044', 'NSC-816024', 'MS-25363', 'HY-112504', 'CS-0046160', 'Q50825078', 'INCB054329 pound INCB-054329,INCB-54329 pound(c)', '(4S)-7-(3,5-dimethylisoxazol-4-yl)-4-pyridin-2-yl-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazin-2(1H)-one', '(S)-6-(3,5-dimethylisoxazol-4-yl)-3-(pyridin-2-yl)-3,4-dihydro-5-oxa-1,2a-diazaacenaphthylen-2(1H)-one', 'INCB054329', 'INCB054329', '1628607-64-6']	348.12224	2.44315	positive	mcebio	pluskal_mce_1D2_C23_id
MLJVGAYSVYMPSB-MSUKGTQXSA-N	MLJVGAYSVYMPSB	CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)Cc2cc(-c3ccc(Cl)cc3)ccc2)=C(C)C1=O	CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cc(-c3ccc(Cl)cc3)ccc2)=C(C)C1=O	SGC3027	['SGC3027', '2624313-13-7', 'N-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-N-[[3-(4-chlorophenyl)phenyl]methyl]-3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide', 'CHEMBL5094158', 'AKOS040737960', 'MS-31442', 'HY-112445', 'CS-0046067', 'G16580', 'SGC3027', 'SGC3027', None]	786.296632	4.867540000000004	positive	mcebio	pluskal_mce_1D2_C23_id
WTERNLDOAPYGJD-SFHVURJKSA-N	WTERNLDOAPYGJD	CC(C#N)(COc1c(C(F)(F)F)ccc(C#N)c1)NC(=O)c1ccc(SC(F)(F)F)cc1	C[C@](C#N)(COc1c(C(F)(F)F)ccc(C#N)c1)NC(=O)c1ccc(SC(F)(F)F)cc1	Monepantel	['Monepantel', '887148-69-8', 'Monepantel [INN]', 'ZOLVIX', 'monepantelum', 'AAD1566', 'UNII-82MA79VJ33', '82MA79VJ33', 'BenzaMide, N-[(1S)-1-cyano-2-[5-cyano-2-(trifluoroMethyl)phenoxy]-1-Methylethyl]-4-[(trifluoroMethyl)thio]-', 'CHEBI:78621', 'N-(2-Cyano-1-((2S)-5-cyano-2-(trifluoromethyl)phenoxy)propan-2-yl)-4-(trifluoromethylsulfanyl)benzamide', 'N-[(2S)-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide', 'BENZAMIDE, N-((1S)-1-CYANO-2-(5-CYANO-2-(TRIFLUOROMETHYL)PHENOXY)-1-METHYLETHYL)-4-((TRIFLUOROMETHYL)THIO)-', 'MONEPANTEL [MI]', 'CHEMBL256563', 'SCHEMBL1547706', 'WTERNLDOAPYGJD-SFHVURJKSA-N', 'ZOLVIX COMPONENT MONEPANTEL', 'MONEPANTEL COMPONENT OF ZOLVIX', 'AKOS032945015', 'CS-6054', 'MONEPANTEL [EMA EPAR VETERINARY]', 'NCGC00522551-01', 'HY-14774', 'MS-28765', 'NS00133969', 'A901727', 'Q27147876', 'BenzaMide, N-[(1S)-1-cyano-2-[5-cyano-2-(trifluoroMethyl)phenoxy]-1-Methylethyl]-4-[(trifluoroMethyl)thio]-;Monepantel', 'N-[(1s)-1-cyano-2-(5-cyano-2-trifluoromethyl-phenoxy)-1-methyl-ethyl]-4-trifluoromethylsulfanyl-benzamide', 'N-{(2S)-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl}-4-[(trifluoromethyl)sulfanyl]benzamide', 'Monepantel', 'Monepantel', '887148-69-8']	473.063267	4.545510000000003	negative	mcebio	pluskal_mce_1D2_C23_id
IYIKLHRQXLHMJQ-UHFFFAOYSA-N	IYIKLHRQXLHMJQ	CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1	CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1	amiodarone	"['amiodarone', '1951-25-3', 'Cordarone', 'Amiodarona', 'Amiodaronum', 'Amjodaronum', 'Amiodaronum [INN-Latin]', 'Amiodarona [INN-Spanish]', 'L 3428', '2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran', ""2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran"", 'UNII-N3RQ532IUT', 'EINECS 217-772-1', 'N3RQ532IUT', '2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone', 'BRN 1271711', 'L-3428', 'CCRIS 9360', 'CHEBI:2663', 'DTXSID7022592', '2-Butyl-3-benzofuranyl p-((2-diethylamino)ethoxy)-m,m-diiodophenyl ketone', '(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone', 'Methanone, (2-butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)-', 'CHEMBL633', '2-Butyl-3-(3,5-diiodo-4-(beta-diethylaminoethoxy)benzoyl)benzofuran', ""2-Butyl-3-(4'-beta-N-diethylaminoethoxy-3',5'-diiodobenzoyl)benzofuran"", 'Ketone, 2-butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl', '(2-Butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diidophenyl)methanone', 'DTXCID702592', 'Amidorone', 'Aratac', '5-18-02-00353 (Beilstein Handbook Reference)', '(2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-diiodophenoxy}ethyl)diethylamine', 'Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-', 'NCGC00015096-07', 'Amiodarone Base', 'Amiodaronum (INN-Latin)', 'Amiodarona (INN-Spanish)', '(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone', 'AMIODARONE (MART.)', 'AMIODARONE [MART.]', '(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone', '2-Butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone', '(2-butyl-1-benzofuran-3-yl)(4-{[2-(diethylamino)ethyl]oxy}-3,5-diiodophenyl)methanone', 'CAS-1951-25-3', 'NCGC00015096-12', 'Amiodarone (USAN/INN)', 'CAS-19774-82-4', 'AmiodaroneHCl', 'Amiodarone [USAN:INN:BAN]', 'AmiodaroneN-oxide', '(2-butyl-1-benzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone', 'BBI', 'Labaz (Salt/Mix)', 'Cyto8E2', 'Cordarone (Salt/Mix)', 'Spectrum_000261', 'CRD - Cardiac mixture', 'AMIODARONE [MI]', 'AMIODARONE [INN]', 'Prestwick0_000409', 'Prestwick1_000409', 'Prestwick2_000409', 'Prestwick3_000409', 'Spectrum2_001813', 'Spectrum3_001050', 'Spectrum4_001190', 'Spectrum5_001533', 'AMIODARONE [USAN]', 'Lopac-A-8423', 'AMIODARONE [VANDF]', 'AMIODARONE [WHO-DD]', 'BIDD:PXR0146', 'CBiol_001740', 'Lopac0_000122', 'SCHEMBL16284', 'BSPBio_000338', 'BSPBio_001574', 'BSPBio_002580', 'KBioGR_000294', 'KBioGR_001859', 'KBioSS_000294', 'KBioSS_000741', 'BIDD:GT0425', 'DivK1c_000079', 'SPBio_001825', 'SPBio_002277', 'BPBio1_000372', 'cid_441325', 'GTPL2566', 'BDBM18957', 'KBio1_000079', 'KBio2_000294', 'KBio2_000741', 'KBio2_002862', 'KBio2_003309', 'KBio2_005430', 'KBio2_005877', 'KBio3_000587', 'KBio3_000588', 'KBio3_001800', 'C01BD01', 'NINDS_000079', 'Bio1_000026', 'Bio1_000515', 'Bio1_001004', 'Bio2_000294', 'Bio2_000774', 'HMS1791O16', 'HMS1989O16', 'HMS2089C07', 'SKF-33134-A (Salt/Mix)', 'BAA95125', 'Tox21_110083', '{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}diethylamine', '2-Butyl-3-benzofuranyl-4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone', 'AKOS005462717', 'Tox21_110083_1', 'CCG-204217', 'DB01118', 'SDCCGSBI-0050110.P004', '(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)-ethoxy)-3,5-diiodophenyl)methanone', '(2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethoxy)-3,5-diiodo-phenyl]-methanone', 'IDI1_000079', 'IDI1_034044', 'QTL1_000008', 'NCGC00015096-01', 'NCGC00015096-02', 'NCGC00015096-03', 'NCGC00015096-04', 'NCGC00015096-05', 'NCGC00015096-06', 'NCGC00015096-08', 'NCGC00015096-09', 'NCGC00015096-10', 'NCGC00015096-11', 'NCGC00015096-13', 'NCGC00015096-14', 'NCGC00015096-17', 'NCGC00015096-29', 'NCGC00024242-03', 'NCGC00024242-04', 'NCGC00024242-05', 'NCGC00024242-06', 'HY-14187', 'NCI60_041885', 'SBI-0050110.P003', 'AB00053422', 'FT-0601533', 'NS00010453', 'UNM000001215003', 'C06823', 'D02910', 'EN300-708787', 'AB00053422-17', 'AB00053422_18', 'AB00053422_19', 'L001174', 'Q410061', 'W-107695', 'BRD-K17561142-003-16-8', 'F2173-1018', '2-Butyl-3-(3,5-diiodo-4-(.beta.-diethylaminoethoxy)benzoyl)benzofuran', ""2-Butyl-3-(4'-.beta.-N-diethylaminoethoxy-3',5'-diiodobenzoyl)benzofuran"", '(2-butyl-1-benzofuran-3-yl)-[4-(2-diethylaminoethoxy)-3,5-diiodophenyl]methanone', '(2-Butyl-benzofuran-3-yl)(4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl)methanone #', '(2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodo-phenyl]methanone', '(2-n-butyl-3-benzofuranyl) [4-[2-(diethylamino)ethoxyl]-3,5-diiodophenyl] methanone', '(2-n-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxyl]-3,5-diiodophenyl]methanone', 'STK529812', '19774-82-4', 'Amiodarone (hydrochloride)', 'Amiodarone hydrochloride', 'Amiodarone HCL', 'Nexterone', 'Amiodar', 'Pacerone', 'Ritmocardyl', 'Trangorex', 'Uro-Septra', 'Miodaron', 'Ortacrone', '(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone hydrochloride', 'SKF 33134-A', '51087 N HCl', 'NSC-85442', 'MLS000028520', 'Amiodarone hydrochloride [JAN]', 'DTXSID7037185', 'SKF-33134-A', 'Methanone,(2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-,hydrochloride', '976728SY6Z', 'SMR000058296', '2-Butyl-3-benzofuryl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone hydrochloride', '(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone;hydrochloride', 'DTXCID5017185', 'Rythmarone', 'Angoron', 'Atlansil', 'Miodrone', 'Renodoron', 'Amiodaronum hydrochloride', '(2-Butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone hydrochloride', '2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone hydrochloride', 'Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-, hydrochloride (1:1)', 'L 3428 labaz', 'SR-01000003087', 'Ancaron', 'Amio-Aqueous', 'UNII-976728SY6Z', 'HSDB 6525', '2-Butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone hydrochloride', 'Ketone, 2-butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl, hydrochloride', 'Ketone, 2-butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl, hydrochloride', 'Cordarone (TN)', 'Nexterone (TN)', 'Prestwick_707', 'Amiodarone hydrochloride [USP:JAN]', 'Ancaron (TN)', 'EINECS 243-293-2', 'SKF 33134 A', 'MFCD00069204', 'NSC 85442', 'AmiodaroneHydrochloride', 'CPD000058296', 'Opera_ID_568', 'SCHEMBL41348', 'MLS001076313', 'MLS001424272', 'MLS002222247', 'SPECTRUM2300165', 'CHEBI:2664', 'CHEMBL1083993', 'Amiodarone hydrochloride - Bio-X', 'calcium channel (L type) blocker', 'HMS1569A20', 'Pharmakon1600-02300165', 'ACT02681', 'Amiodarone Hydrochloride, >/=98%', 'BCP13645', 'NSC85442', 'Ketone,5-diiodophenyl, hydrochloride', 'Tox21_113478', 'Tox21_300395', 'Tox21_500122', 'AC-078', 'AMIODARONE HYDROCHLORIDE [MI]', 'CCG-39607', 'NSC759560', 'PM-101', 's1979', 'SK&F-33134-A', 'Amiodarone hydrochloride (JP17/USP)', 'AKOS015844018', 'AMIODARONE HYDROCHLORIDE [HSDB]', 'CS-1371', 'KS-5249', 'LP00122', 'NC00423', 'NSC-759560', '{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}diethylamine hydrochloride', 'AMIODARONE HYDROCHLORIDE [MART.]', 'AMIODARONE HYDROCHLORIDE [VANDF]', 'AMIODARONE HYDROCHLORIDE [USP-RS]', 'AMIODARONE HYDROCHLORIDE [WHO-DD]', 'NCGC00093613-01', 'NCGC00093613-02', 'NCGC00093613-03', 'NCGC00093613-04', 'NCGC00254295-01', 'NCGC00260807-01', 'BA139263', 'HY-14188', 'Methanone, (2-butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)-, hydrochloride', 'Methanone,5-diiodophenyl]-, hydrochloride', 'EU-0100122', 'FT-0622300', 'SW196856-4', 'AMIODARONE HYDROCHLORIDE [ORANGE BOOK]', 'A 8423', 'AMIODARONE HYDROCHLORIDE [EP MONOGRAPH]', 'AMIODARONE HYDROCHLORIDE [USP MONOGRAPH]', 'D00636', 'D86460', 'EN300-123769', 'Q-200626', 'SR-01000003087-2', 'SR-01000003087-8', 'WLN: T56 BOJ C4 DVR CI EI DO2N2&2 &GH', 'Q27271976', 'Z1554104509', 'Amiodarone Hydrochloride 1.0 mg/ml in Methanol (as free base)', '(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanonehydrochloride', '2-Butyl-3-benzofuranyl 4-[(2-diethylamino)ethoxy] 3,5-diiodophenyl ketone, hydrochloride', '(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone;hydron;chloride', '(2-Butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone hydrochloride (1:1)', 'METHANONE, (2-BUTYL-3-BENZOFURANYL)(4-(2-(DIETHYLAMINO)ETHOXY)-3,5-DIIODOPHENYL)- HYDROCHLORIDE', 'amiodarone', 'Amiodarone (hydrochloride)', '19774-82-4']"	645.02369	5.881240000000006	positive	mcebio	pluskal_mce_1D2_C23_id
TVZCRIROJQEVOT-CABCVRRESA-N	TVZCRIROJQEVOT	CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2=O)C1O	CC1(C)Oc2c(cc(C#N)cc2)[C@@H](N2CCCC2=O)[C@@H]1O	Levcromakalim	['Levcromakalim', 'Cromakalim', '94535-50-9', '(-)-Cromakalim', 'Lemakalim', 'BRL 38227', 'BRL-38227', 'BRL 34915', '94470-67-4', 'brl34915', 'BRL-34915', 'RW7PN4BLDJ', 'CHEMBL100', 'MLS000069770', 'CHEBI:6436', '2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-, (3S,trans)-', 'DTXSID5045677', '0G4X367WA3', '(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-6-chromancarbonitrile', '(+/-)-cromakalim', 'Levcromakelim', 'SMR000058880', '(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromane-6-carbonitrile', 'DTXCID3025677', 'Cromakalime', 'Cromakalimum', '(3s,4r)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chroman-6-carbonitrile', 'CAS-94535-50-9', 'Cromakalime [French]', 'Cromakalimum [Latin]', 'Cromakalim, (3S-trans)-Isomer', 'Cromakalim [INN:BAN]', 'SR-01000597579', 'UNII-RW7PN4BLDJ', 'Cromakalim, trans-Isomer', '(-)-Cromakalim;BRL 38227', 'BRN 3622889', 'Levanex', 'UNII-0G4X367WA3', 'Levcromakalim [USAN:INN:BAN]', 'NCGC00025132-01', 'NCGC00025132-02', 'Opera_ID_416', 'CROMAKALIM [INN]', 'LEVCROMAKALIM [MI]', 'LEVCROMAKALIM [INN]', 'LEVCROMAKALIM [JAN]', 'CROMAKALIM [MART.]', 'Levcromakalim (USAN/INN)', '(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile', 'LEVCROMAKALIM [USAN]', 'MLS001077309', 'MLS001333994', 'SCHEMBL122344', 'LEVCROMAKALIM [WHO-DD]', 'BRL 38227(-)-Cromakalim', '3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile', '(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile', 'TVZCRIROJQEVOT-CABCVRRESA-N', 'HMS2233P19', 'HMS3267D06', 'HMS3414K15', 'HMS3678K15', 'LEVCROMAKALIM (+/-)-FORM', 'Tox21_110948', 'Tox21_113581', 'BDBM50010132', 'BRL-38266', 'AKOS000281031', 'Tox21_110948_1', 'CS-6950', '( inverted exclamation markA)-Cromakalim', 'LEVCROMAKALIM (+/-)-FORM [MI]', 'NCGC00025132-03', 'NCGC00025132-04', '(3S,4R)-3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-2H-1-benzopyran-6-carbonitrile', '2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-, trans-(+-)-', 'HY-14255', 'MS-24087', 'M&B-44809', 'NS00125528', 'D02385', 'SR-01000597579-1', 'SR-01000597579-2', 'BRD-K24526313-001-08-6', '(+-)-trans-3-Hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-6-chromancarbonitrile', '(+/-)-TRANS-3-HYDROXY-2,2-DIMETHYL-4-(2-OXO-1-PYRROLIDINYL)-6-CHROMANCARBONITRILE', '1-((3S,4R)-6-Ethynyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-pyrrolidin-2-one', '3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile (Lemakalim)', '3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile(BRL 38227)', '3S,4R-3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile', '6-Cyano-3,4-dihydro-2,2-dimethyl-trans-4-(2-oxo-1-pyrrolidinyl)-2H-benzo[b]pyran-3-ol', 'trans-6-Cyano-3,4-dihydro-2,2-dimethyl-4-(2-oxopyrrolidinyl)-2H-1-benzopyran-3-ol', '(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-6-carbonitrile', '2H-1-BENZOPYRAN-6-CARBONITRILE, 3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-4-(2-OXO-1-PYRROLIDINYL)-, (3S,4R)-', '(-)-Cromakalim; BRL 38227', 'Levcromakalim', 'Levcromakalim', '94535-50-9']	286.131742	1.18185	both	mcebio	pluskal_mce_1D2_C24_id
XQUKEAYUAYTIBV-LPHOPBHVSA-N	XQUKEAYUAYTIBV	O=C(NCc1ccn[nH]1)c1c(F)ccc(C2CCNCC2COc2cc3c(cc2)OCO3)c1	O=C(NCc1ccn[nH]1)c1c(F)ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)c1	CCG258208	['CCG258208', '2055990-90-2', 'CHEMBL4090144', '5-[(3s,4r)-3-{[(2h-1,3-Benzodioxol-5-Yl)oxy]methyl}piperidin-4-Yl]-2-Fluoro-N-[(1h-Pyrazol-5-Yl)methyl]benzamide', 'GRK2-IN-1 (hydrochloride)', '5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-pyrazol-5-ylmethyl)benzamide', 'N-((1H-Pyrazol-3-yl)methyl)-5-((3S,4R)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)piperidin-4-yl)-2-fluorobenzamide', 'SCHEMBL20336750', 'SCHEMBL23083233', 'BDBM50260140', 'AKOS040740802', 'HY-109562', 'CS-0031355', 'T0E', 'CCG258208', 'GRK2-IN-1 (hydrochloride)', None]	452.185983	1.42824	both	mcebio	pluskal_mce_1D2_C24_id
MCPUZZJBAHRIPO-UHFFFAOYSA-N	MCPUZZJBAHRIPO	CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1	CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1	Lersivirine	['Lersivirine', '473921-12-9', 'UK-453061', '3-CYANO-5-[[3,5-DIETHYL-1-(2-HYDROXYETHYL)-1H-PYRAZOL-4-YL]OXY]BENZONITRILE', 'UK-453,061', 'LersivirineUK 453061', 'R3ZGC15A9A', '5-((3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl)oxy)isophthalonitrile', '5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile', '1,3-Benzenedicarbonitrile, 5-((3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl)oxy)-', '5-{[3,5-Diethyl-1-(2-Hydroxyethyl)-1h-Pyrazol-4-Yl]oxy}benzene-1,3-Dicarbonitrile', '5-((3,5-Diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl)oxy)benzene-1,3-dicarbonitrile', 'ZZE', 'Lersivirine [USAN]', 'Lersivirine [USAN:INN]', 'UNII-R3ZGC15A9A', '2won', 'LERSIVIRINE [INN]', 'Lersivirine (USAN/INN)', 'UK 453,061', 'LERSIVIRINE [WHO-DD]', 'Lersivirine(UK 453061)', 'SCHEMBL508446', 'Lersivirine (UK-453061)', 'CHEMBL571987', 'DTXSID0057881', 'EX-A165', 'CHEBI:177465', 'BCP08443', 'BDBM50483552', 'MFCD16619314', 's8055', 'AKOS030526818', 'CS-1191', 'DB11649', 'SB17095', 'NCGC00378968-01', 'BS-17083', 'HY-14267', 'UK 453061', 'FT-0745075', 'NS00068778', 'D09634', 'A872162', 'Q27287760', '5-{3,5-diethyl-1-(2hydroxyethyl)-1H-pyrazol-4-yl]isophthalonitrile', 'DA-42388', 'Lersivirine', 'Lersivirine', '473921-12-9']	310.142976	1.3922	both	mcebio	pluskal_mce_1D2_C24_id
FGQFOYHRJSUHMR-UHFFFAOYSA-N	FGQFOYHRJSUHMR	O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12	O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12	LESINURAD	['LESINURAD', '878672-00-5', 'RDEA594', 'RDEA 594', 'Zurampic', 'RDEA-594', '2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', 'UNII-09ERP08I3W', 'Lesinurad free acid', '(+)-Lesinurad', '(-)-Lesinurad', '09ERP08I3W', 'Lesinurad, (+)-', 'Lesinurad, (-)-', 'Lesinurad, (4R)-', 'Lesinurad, (4S)-', 'Lesinurad (RDEA594', 'Q59CAT99RS', '2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid', 'CHEBI:90929', 'DUZALLO COMPONENT LESINURAD', '73WY698HZ7', '878672-00-5 (free acid)', '2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]thio]acetic acid', '2-(5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-{[5-broMo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid', 'Acetic acid, 2-((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', '1890222-26-0', '{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid', '2-(((4R)-5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', '2-(((4S)-5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', '1890222-25-9', 'Acetic acid, 2-(((4R)-5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', 'Acetic acid, 2-(((4S)-5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', 'Lesinurad [USAN]', 'Lesinurad [USAN:INN]', 'lesinuradum', 'C17H14BrN3O2S', '((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid', 'Zurampic (TN)', '2-((5-BROMO-4-(4-CYCLOPROPYLNAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)ACETIC ACID', 'LESINURAD [INN]', 'LESINURAD [MI]', 'Lesinurad (USAN/INN)', 'Lesinurad (RDEA594)', 'UNII-Q59CAT99RS', 'LESINURAD [WHO-DD]', 'SCHEMBL842962', 'UNII-73WY698HZ7', 'GTPL7673', 'LESINURAD [ORANGE BOOK]', 'CHEMBL2105720', 'Lesinurad, >=98% (HPLC)', 'BDBM37953', 'M04AB05', 'FGQFOYHRJSUHMR-UHFFFAOYSA-N', 'DTXSID201026091', 'HMS3874M03', 'AMY27876', 'BCP06435', 'EX-A1289', 'US10093631, Compound Lesinurad', 'MFCD22572730', 's4640', 'AKOS027327368', 'CCG-268685', 'CS-1389', 'DB11560', 'SB16705', 'AC-29310', 'AS-56014', 'HY-15258', 'RDEA 594;RDEA-594;RDEA594', 'FT-0776044', 'NS00072999', 'D09921', 'EN300-7399813', 'A857828', 'Q21820633', '((5-bromo-4-(4-cyclopropyl-1-naphthyl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid', '(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-[[5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-acetic acid', '2-((5-BROMO-4-(4-CYCLOPROPYLNAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-3- YL)SULFANYL)ACETIC ACID', '2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-\\ 3-yl]sulfanyl}acetic acid', 'RDEA 594;sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate', '1151516-14-1', 'Lesinurad (sodium)', 'Lesinurad sodium', 'RDEA-594 sodium', 'RDEA594 SODIUM', 'RDEA 594 sodium', 'Lesinurad sodium [USAN]', '25UH266CV3', 'Sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate', 'Lesinurad sodium (USAN)', 'sodium 2-(5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetate', 'sodium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate', 'Acetic acid, 2-((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-, sodium salt (1:1)', 'Sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3- yl)sulfanyl)acetate', 'sodium 2-{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate', 'Acetic acid, 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, sodium salt (1:1)', 'UNII-25UH266CV3', 'SCHEMBL1299308', 'CHEMBL2105716', 'LESINURAD SODIUM [WHO-DD]', 'BCP11514', 'BWB51614', 'HY-15258A', 'MFCD24444603', 'CS-3478', 'SB16706', 'NCGC00390657-02', 'AS-74847', 'D09922', 'A907130', 'Q27253999', 'RDEA-594 sodium;RDEA594 sodium;RDEA 594 sodium', 'LESINURAD', 'Lesinurad (sodium)', '1151516-14-1']	402.99901	3.4559500000000023	both	mcebio	pluskal_mce_1D2_C24_id
ACWKGTGIJRCOOM-HHHXNRCGSA-N	ACWKGTGIJRCOOM	COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1	COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1	Atuveciclib	['Atuveciclib', 'Atuveciclib [INN]', '1414943-94-4', '63Q7F59W0V', 'UNII-63Q7F59W0V', '4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine', 'CHEMBL4439321', '1,3,5-Triazin-2-amine, 4-(4-fluoro-2-methoxyphenyl)-N-(3-((S-methylsulfonimidoyl)methyl)phenyl)-, (+)-', 'BAY1143572', 'BAY 1143572', 'ATUVECICLIB [WHO-DD]', 'SCHEMBL25132462', 'GTPL11687', '2923012-24-0', 'BDBM50528818', 'HY-12871B', 'AKOS040732534', 'MS-26404', 'CS-0046049', 'G16466', 'Q27263641', 'BAY-1143572', 'Atuveciclib', 'Atuveciclib', None]	387.116524	1.94811	both	mcebio	pluskal_mce_1D2_C24_id
UVCJGUGAGLDPAA-UHFFFAOYSA-N	UVCJGUGAGLDPAA	O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2	O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2	Ensulizole	['Ensulizole', '27503-81-7', '2-PHENYLBENZIMIDAZOLE-5-SULFONIC ACID', 'Phenylbenzimidazole sulfonic acid', '2-Phenyl-1H-benzo[d]imidazole-5-sulfonic acid', '2-Phenyl-5-benzimidazolesulfonic acid', '1H-Benzimidazole-5-sulfonic acid, 2-phenyl-', '2-phenyl-3H-benzimidazole-5-sulfonic acid', '9YQ9DI1W42', 'DTXSID3038852', '2-phenyl-1H-benzimidazole-5-sulfonic acid', 'PARSOL HS', '1H-Benzimidazole-6-sulfonic acid, 2-phenyl-', '2-Phenyl-1H-benzimidazole-5-sulphonic acid', 'DTXCID1018852', 'NCGC00166262-01', '1H-Benzimidazole-5-sulfonic acid-2-phenyl-', '2-phenyl-1H-1,3-benzodiazole-6-sulfonic acid', 'ENSULIZOLE (MART.)', 'ENSULIZOLE [MART.]', 'ENSULIZOLE (USP-RS)', 'ENSULIZOLE [USP-RS]', '2-Phenyl-1H-benzo[d]imidazole-6-sulfonic acid', 'ENSULIZOLE (USP MONOGRAPH)', 'ENSULIZOLE [USP MONOGRAPH]', 'Ensulizole [INN]', 'CAS-27503-81-7', 'phenylbenzimidazolesulfonic acid', 'ensulizol', 'ensulizolum', 'novantisol', 'UNII-9YQ9DI1W42', 'Ensulizole [USAN:USP:INN]', 'EINECS 248-502-0', '2-Phenylbenzimidazole-5-sulfonicacid', 'MFCD00053007', 'PBSA', 'ENSULIZOLE [MI]', 'Ensulizole (USP/INN)', 'ENSULIZOLE [USAN]', 'EC 248-502-0', 'ENSULIZOLE [WHO-DD]', 'SCHEMBL16277', 'phenylbenzimidazole-sulfonic-acid', 'CHEMBL1987518', 'CHEBI:135132', 'UVCJGUGAGLDPAA-UHFFFAOYSA-N', 'BDBM181124', 'BCP17614', 'Tox21_112381', 'Tox21_200995', 's4419', '2-phenylbenzimidazole-5-sulphonic acid', 'AKOS005381771', 'AKOS006029164', 'Tox21_112381_1', 'US9138393, 2-Phenyl benzimidazole', 'US9144538, 2-Phenyl benzimidazole', 'AT10303', 'CCG-245160', 'DB11115', '2-phenylbenz-imidazole-5-sulphonic acid', 'NCGC00166262-02', 'NCGC00166262-03', 'NCGC00258548-01', 'AC-11988', 'AS-12559', 'HY-109654', '2-phenyl-3H-benzimidazol-1-ium-5-sulfonate', '2-Phenyl-5-benzimidazolesulfonic acid, 96%', 'CS-0033783', 'FT-0613323', 'NS00010386', 'P1670', 'EN300-24969', 'D10005', 'H11816', 'PHENYLBENZIMIDAZOLE SULFONIC ACID [INCI]', 'AB00090049-01', 'Covergirl Outlast Stay Fabulous 3in1 Foundation', 'A819096', 'SR-01000883690', 'Q-200317', 'Q7181424', 'SR-01000883690-1', '2-PHENYLBENZIMIDAZOLE-5-SULFONIC ACID [VANDF]', 'US9138393, 2-Phenyl-5- benzimidazole sulfonic acid', 'FULL SPECTRUM MATTE AMBITION SKIN PRIMER SPF 20', 'Z203045352', 'Covergirl Queen Collection All Day Flawless 3in1 Foundation', 'Ensulizole, United States Pharmacopeia (USP) Reference Standard', '2-Phenyl-5-benzimidazolesulfonic acid, analytical reference material', '2-PHENYLBENZIMIDAZOLE-5-SULFONIC ACID, SECONDARY STANDARD', 'Covergirl TruBlend Base Business Everyday Defense Primer SPF 20', 'Prada Reveal Skin Optimizing Foundation Broad Spectrum SPF 17 Sunscreen', '2-phenyl-7aH-benzimidazole-5-sulfonic acid;2-Phenylbenzimidazole-5-sulfonic Acid', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-805 Ivory', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-810 Classic Ivory', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-820 Creamy Natural', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-825 Buff Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-832 Nude Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-840 Natural Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-842 Medium Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-845 Warm Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-850 Creamy Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-855 Soft Honey', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-857 Golden Tan', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-860 Classic Tan', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-865 Tawny', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-875 Soft Sable', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q800 Sand', 'LOreal Paris Skin Paradise Water Infused Tinted Moisturizer Broad Spectrum SPF 19 Sunscreen', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q805 Amber Glow', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q810 Classic Bronze', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q815 Brulee', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q820 Toffee', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q825 Golden Honey', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q830 Soft Copper', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q835 Mocha', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q840 Almond Glow', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q845 Warm Caramel', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q850 Sheer Espresso', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q855 Spicy Brown', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q860 Rich Mink', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q865 True Ebony', 'Covergirl Vitalist Healthy Foundation with Vitamins plus Ensulizole Sunscreen Broad Spectrum SPF 20 (All shades)', 'Ensulizole(2-Phenylbenzimidazole 5-sulfonic acid), Pharmaceutical Secondary Standard; Certified Reference Material', 'Lancome Paris Teint Idole Ultra Care and Glow Skincare Foundation Broad Spectrum SPF 27 Sunscreen', 'Ultraviolet absorbent UV-T', 'BBL028055', 'STK034479', '2-phenylbenzo[d]imidazole-5-sulfonic acid', 'DB-021496', 'Ensulizole', 'Ensulizole', '27503-81-7']	274.041213	1.5601499999999997	both	mcebio	pluskal_mce_1D2_C24_id
GHRNSZVMIARHIS-UHFFFAOYSA-N	GHRNSZVMIARHIS	CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21	CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21	NCC007	['NCC007', '2342583-66-6', '9-(1-Cyclopropylethyl)-N2-(2-(dimethylamino)ethyl)-N6-(3-(trifluoromethyl)benzyl)-9H-purine-2,6-diamine', 'CHEMBL4462126', 'BCP30832', 'EX-A3083', 'NCC-007; NCC 007', 'BDBM50531923', 'AKOS037649105', 'BS-16579', 'HY-128677', 'CS-0097017', 'D81037', '9-(1-cyclopropylethyl)-2-N-[2-(dimethylamino)ethyl]-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine', '9-(1-cyclopropylethyl)-N2-[2-(dimethylamino)ethyl]-N6-{[3-(trifluoromethyl)phenyl]methyl}purine-2,6-diamine', 'NCC007', 'NCC007', '2342583-66-6']	447.235829	3.102640000000001	positive	mcebio	pluskal_mce_1D2_C24_id
BSNKBAPMWCMENP-UHFFFAOYSA-N	BSNKBAPMWCMENP	Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1	Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1	hDHODH-IN-4	['hDHODH-IN-4', '1644156-56-8', 'DHODH-IN-5', 'CHEMBL3409299', '[1-(5-cyclopropylpyrimidin-2-yl)-5-methyl-3-propan-2-yloxypyrazol-4-yl]-phenylmethanol', 'SCHEMBL17156210', 'BDBM50070906', 'AKOS040732971', 'MS-25816', 'HY-128787', 'CS-0113671', 'G17314', 'hDHODH-IN-4', 'hDHODH-IN-4', '1644156-56-8']	364.189926	2.845760000000001	positive	mcebio	pluskal_mce_1D2_C24_id
GBLBJPZSROAGMF-SIYOEGHHSA-N	GBLBJPZSROAGMF	COC1(C(=O)NC(C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1	COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1	Pralsetinib	['Pralsetinib', 'BLU-667', '2097132-94-8', 'trans-Pralsetinib', 'Pralsetinib free base', 'Gavreto', 'Blu667', 'Pralsetinib [INN]', 'Pralsetinib [USAN]', 'BLU123244', 'BLU-667 (Pralsetinib)', '1WPE73O1WV', 'N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide', 'CHEMBL5171764', 'X581238', '2097132-94-8 (free base)', 'BLU-123244', '2097132-93-7', 'X-581238', '(cis)-N-((S)-1-(6-(4-Fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-1-methoxy-4-(4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-yl)cyclohexanecarboxamide', 'cis-N-((S)-1-(6-(4-Fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-1-methoxy-4-(4-methyl-6-((5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-2-yl)cyclohexanecarboxamide', 'cis-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', 'Cyclohexanecarboxamide, N-((1S)-1-(6-(4-fluoro-1H-pyrazol-1-yl)-3-pyridinyl)ethyl)-1-methoxy-4-(4-methyl-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyrimidinyl)-, cis-', ':pralsetinib', 'cyclohexanecarboxamide, N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]-, cis-', 'Q4J', 'Blu667Blu667', 'cis-BLU-667', 'Pralsetinib (USAN/INN)', 'Pralsetinib [USAN:INN]', 'UNII-1WPE73O1WV', 'PRALSETINIB [WHO-DD]', 'CHEMBL4582651', 'SCHEMBL18789228', 'SCHEMBL18789229', 'SCHEMBL18806610', 'SCHEMBL24492860', 'GTPL10033', 'BDBM435009', 'BDBM435010', 'DTXSID901336540', ':PRALSETINIB [ORANGE BOOK]', 'AMY16875', 'EX-A1944', 'EX-A3347', 'N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', 'BDBM50601766', 'NSC811429', 's8716', 'US10584114, Compound 129', 'US10584114, Compound 130', 'WHO 11004', 'AKOS037648884', 'HY-112301A', 'NSC-811429', 'RG 6396', 'AC-35657', 'BS-15942', 'HY-112301', 'CS-0043448', 'CS-0044766', 'D11712', 'G16524', 'EN300-24493835', '(1r,4r)-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', '(1s,4R)-N-((S)-1-(6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-1-methoxy-4-(4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-yl)cyclohexanecarboxamide', 'trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', 'Pralsetinib', 'Pralsetinib', '2097132-94-8']	533.266299	3.030070000000001	both	mcebio	pluskal_mce_1D2_C24_id
ZYSCOUXLBXGGIM-UHFFFAOYSA-N	ZYSCOUXLBXGGIM	Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1	Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1	1235403-62-9	['1235403-62-9', 'PF-05089771', 'PF 05089771', '4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide', '4-(2-(3-amino-1H-pyrazol-4-yl)-4-chlorophenoxy)-5-chloro-2-fluoro-N-(thiazol-4-yl)benzenesulfonamide', '25U4N985O2', '4-(2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy)-5-chloro-2-fluoro-N-(thiazol-4-yl)benzenesulfonamide', 'Benzenesulfonamide, 4-(2-(3-amino-1H-pyrazol-4-yl)-4-chlorophenoxy)-5-chloro-2-fluoro-N-4-thiazolyl-', 'Benzenesulfonamide, 4-[2-(3-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-4-thiazolyl-', 'ZYSCOUXLBXGGIM-UHFFFAOYSA-N', '4-[2-(3-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide', 'Molecular Weight: 500.35', 'C18H12Cl2FN5O3S2', 'SCHEMBL1095065', 'CHEMBL2325014', 'SCHEMBL25819004', 'UNII-25U4N985O2', 'GTPL10723', 'DTXSID301336085', 'BCP07066', 'EX-A3401', 'AKOS027324308', 'CS-4194', 'DB14856', 'AC-33663', 'BS-14697', 'HY-12883', 'DB-412092', 'PF05089771', 'C92497', 'F85168', 'PF 05089771?', 'A906905', '1430806-03-3', '4-[2-(3-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-4-thiazolylbenzenesulfonamide', '4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-1,3-thiazol-4-ylbenzenesulfonamide', 'T70', 'J3.563.903I', 'A16365', '4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.', '1235403-62-9', 'PF 05089771', '1235403-62-9']	498.974265	2.9803300000000004	both	mcebio	pluskal_mce_1D2_C24_id
QMCOPDWHWYSJSA-UHFFFAOYSA-N	QMCOPDWHWYSJSA	CNC(=O)c1ncc2[nH]c3ccccc3c2c1	CNC(=O)c1ncc2[nH]c3ccccc3c2c1	78538-74-6	['78538-74-6', 'FG 7142', 'N-Methyl-beta-carboline-3-carboxamide', 'FG-7142', 'N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide', 'FG7142', 'beta-Carboline-3-carboxylic acid N-methylamide', 'ZK-31906', '60PO70N1BP', 'N-Methyl-9H-pyrido(3,4-b)indole-3-carboxamide', 'ZK 39106;LSU-65', '9H-Pyrido(3,4-b)indole-3-carboxamide, N-methyl-', '9H-Pyrido[3,4-b]indole-3-carboxamide, N-methyl-', 'beta-CCA methylamide', 'SR-01000075632', 'UNII-60PO70N1BP', 'ZK 39106', 'ZK-39106', 'ss-CCA methylamide', 'Tocris-0554', 'Lopac-E-006', 'Biomol-NT_000283', 'Lopac0_000533', 'MLS000859935', 'SCHEMBL194445', 'BPBio1_001102', 'CHEMBL429711', 'LSU-65', 'CHEMBL1256141', '3-carbomethylamide-beta-carboline', 'BDBM84955', 'CHEBI:93081', 'DTXSID30999832', 'QMCOPDWHWYSJSA-UHFFFAOYSA-N', 'HMS2234N11', 'HMS3261L07', 'HMS3266K18', 'HMS3369C04', 'HMS3411E10', 'HMS3675E10', 'CAS_4375', 'EX-A3473', 'NSC_4375', 'LSU-65ZK 39106', 'N-Methyl-?-carboline-3-carboxamide', 'Tox21_500533', 'MFCD00055075', 'PDSP1_001762', 'PDSP2_001745', 'AKOS024458561', 'CCG-204623', 'LP00533', 'SDCCGSBI-0050516.P002', 'NCGC00015391-01', 'NCGC00015391-02', 'NCGC00015391-03', 'NCGC00015391-04', 'NCGC00015391-05', 'NCGC00015391-06', 'NCGC00015391-11', 'NCGC00024649-01', 'NCGC00024649-02', 'NCGC00024649-03', 'NCGC00024649-04', 'NCGC00261218-01', 'AC-36405', 'AS-16895', 'BF160700', 'SMR000326796', 'beta-carbolin-3-carboxylic acid methylamide', 'HY-100991', 'CS-0020671', 'E-006', 'EU-0100533', 'beta-carbolin-3-carboxylic acid N-methylamide', 'E75070', 'beta;-Carboline-3-carboxylic acid N-methylamide', 'A934902', 'Q5425452', 'SR-01000075632-1', 'SR-01000075632-3', 'BRD-K61951118-001-01-2', 'N-METHYL-9H-PYRIDO(5,4-B)INDOLE-3-CARBOXAMIDE', 'ZK 39106; LSU-65', '78538-74-6', 'FG 7142', '78538-74-6']	225.090212	1.1641499999999998	negative	mcebio	pluskal_mce_1D2_D1_id
KKISLZKMBSCLSS-UHFFFAOYSA-N	KKISLZKMBSCLSS	CN1CCc2c(ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)c2)C1	CN1CCc2c(ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)c2)C1	1190379-70-4	['1190379-70-4', 'MRT68921', 'MRT67307 HCl', 'CHEMBL4516990', 'Cyclobutanecarboxamide, N-[3-[[5-cyclopropyl-2-[(1,2,3,4-tetrahydro-2-methyl-6-isoquinolinyl)amino]-4-pyrimidinyl]amino]propyl]-', 'cyclobutanecarboxylic acid {3-[5-cyclopropyl-2-(2-methyl-1,2,3,4-tetrahydro-isoquinolin-6-ylamino)-pyrimidin-4-ylamino]-propyl}-amide', 'N-(3-((5-Cyclopropyl-2-((2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino)pyrimidin-4-yl)amino)propyl)cyclobutanecarboxamide', 'N-[3-({5-cyclopropyl-2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrimidin-4-yl}amino)propyl]cyclobutanecarboxamide', 'N-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide', 'N-[3-({5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl}amino)propyl]cyclobutanecarboxamide', 'Mrt68921(hcl)', 'SCHEMBL13431972', 'BCP17106', 'EX-A5110', 'BDBM50503137', 'MRT 68921', 'MRT-68921', 'AKOS037515478', 'CS-6227', 'NCGC00506821-05', 'TS-09563', 'DS-015862', 'HY-100006', 'EN300-22127065', 'HVH', '2080306-21-2', 'MRT68921 (dihydrochloride)', 'MRT68921 dihydrochloride', 'MRT-68921 hydrochloride', 'MRT 68921 dihydrochloride', 'MRT68921 2HCl', 'BCP29697', 'AKOS030211002', 'CS-5609', 'HY-100006A', 'MS-29421', 'MRT68921 dihydrochloride, >=98% (HPLC)', 'F85391', 'EN300-22059103', 'Z2723065196', 'MRT 68921 2HCl;MRT-68921 2HCl;MRT68921 2HCl;MRT68921 dihydrochloride;MRT-68921 dihydrochloride;MRT68921 (hydrochloride)', 'N-[3-({5-cyclopropyl-2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrimidin-4-yl}amino)propyl]cyclobutanecarboxamide dihydrochloride', 'N-[3-[[5-Cyclopropyl-2-[(1,2,3,4-tetrahydro-2-methyl-6-isoquinolinyl)amino]-4-pyrimidinyl]amino]propyl]cyclobutanecarboxamide dihydrochloride', 'N-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;dihydrochloride', '1190379-70-4', 'MRT68921 (dihydrochloride)', '2080306-21-2']	434.27941	2.49784	missing	mcebio	pluskal_mce_1D2_D1_id
OWBFCJROIKNMGD-BQYQJAHWSA-N	OWBFCJROIKNMGD	COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(NCC(=O)O)c(OC)cc2)c(OC)c1	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(NCC(=O)O)c(OC)cc2)c(OC)c1	Rigosertib	['Rigosertib', '592542-59-1', 'UNII-67DOW7F9GL', 'ON-01910', 'Rigosertib [USAN:INN]', 'ON 01910', '67DOW7F9GL', 'Rigosertib [USAN]', 'Rigosertib (USAN)', '(E)-2-((2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)phenyl)amino)acetic acid', '2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid', 'N-[2-Methoxy-5-({[(E)-2-(2,4,6-Trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine', 'N-[2-Methoxy-5-[[[(1E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenyl]glycine', 'Glycine, N-(2-methoxy-5-((((1E)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl) methyl)phenyl)-', 'N-(2-Methoxy-5-((((1E)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl) phenyl)glycine', 'rigosertibum', 'N-[2-Methoxy-5-({[(1E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine', '6FS', 'ON01910', 'RIGOSERTIB [INN]', 'RIGOSERTIB [WHO-DD]', 'Estybon (proposed trade name)', 'SCHEMBL498623', 'SCHEMBL498624', 'GTPL7833', 'CHEMBL1241855', 'ON01910.Na', 'DTXSID30207984', '2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]anilino]acetic acid', 'CHEBI:124939', 'CHEBI:145417', 'OWBFCJROIKNMGD-BQYQJAHWSA-N', 'BCP08296', 'EX-A4346', 'BDBM50060917', 'AKOS015966442', 'DB12146', 'Glycine, N-[2-Methoxy-5-[[[(1E)-2-(2,4,6-triMethoxyphenyl)ethenyl]sulfonyl]Methyl]phenyl]-', '(E)-ON 01910', '2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]amino]acetic Acid', 'AC-32479', 'AS-35249', 'NS00069630', 'D10154', 'BRD-K55187425-236-01-1', 'Q21099552', '(e)-2-(5-((2,4,6-trimethoxystyrylsulfonyl)methyl)-2-methoxyphenylamino)acetic acid', '[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetic acid', '[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetic acid', 'N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine', 'ON-01910ON-01910', 'ON-01910;ON01910;ON 01910', '592542-60-4', 'Rigosertib (sodium)', 'Rigosertib sodium', '1225497-78-8', 'Estybon', 'Novonex', 'ON-01910 sodium', 'Rigosertib (ON-01910)', 'ON01910 sodium', 'ON 01910.Na', 'ON 01910 sodium', 'Rigosertib sodium [USAN]', 'ON 01910 sodium salt', 'SyB C-1101', 'ON-01910.Na', '406FL5G00V', 'Rigosertib Sodium(Random Configuration)', 'sodium;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetate', 'sodium (E)-2-((2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)phenyl)amino)acetate', 'Glycine, N-[2-methoxy-5-[[[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenyl]-, sodium salt (1:1)', 'ON-019190 (sodium)', 'Estybon, ON-01910', 'ON-01910 sodium salt', 'UNII-406FL5G00V', 'rigosertib sodium salt', 'GLYCINE, N-(2-METHOXY-5-((((1E)-2-(2,4,6-TRIMETHOXYPHENYL)ETHENYL)SULFONYL)METHYL)PHENYL)-, SODIUM SALT (1:1)', 'Rigosertib; ON-01910', 'SCHEMBL498729', 'ON-1910Na', 'Rigosertib sodium (JAN/USAN)', 'Onc-01910', 'RIGOSERTIB SODIUM [JAN]', 'CHEMBL2013119', 'ON-01910Na', 'SyB L-1101', 'RIGOSERTIB, ON-01910', 'CHEBI:145421', 'RIGOSERTIB SODIUM [WHO-DD]', '(E)-ON 01910.Na', 'BCP02852', 'BCP08297', 'EX-A2149', 'EX-A4081', 's1362', 'BCP9001024', 'CCG-269479', 'EX-8601', 'AC-32845', 'AC-36514', 'AS-74823', 'BR175409', 'CS-0012458', 'SW219255-1', 'D10155', 'Q27258295', 'Sodium (2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)phenyl)glycinate', 'Sodium (E)-2-(2-methoxy-5-((2,4,6-trimethoxystyrylsulfonyl)methyl)phenylamino)acetate', '(e)-2-(5-((2,4,6-trimethoxystyrylsulfonyl)methyl)-2-methoxyphenylamino)acetic acid sodium salt', '1,3,5-Trimethoxy-2-[(E)-2-(3-[2-oxo-2-(sodiooxy)ethylamino]-4-methoxybenzylsulfonyl)ethenyl]benzene', 'Glycine, N-(2-methoxy-5-((((1E)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl)phenyl)-, monosodium salt', 'Glycine, N-[2-methoxy-5-[[[(1E)-2-(2,4,6-trimethoxyphenyl) ethenyl]sulfonyl] methyl]phenyl]-, sodium Slat', 'Glycine, N-[2-Methoxy-5-[[[(1E)-2-(2,4,6-triMethoxyphenyl)ethenyl]sulfonyl]Methyl]phenyl]-, sodiuM Slat', 'sodium [2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetate', 'SODIUM 2-[(2-METHOXY-5-{[2-(2,4,6-TRIMETHOXYPHENYL)ETHENESULFONYL]METHYL}PHENYL)AMINO]ACETATE', 'ON-01910 (sodium)', 'Rigosertib', 'Rigosertib (sodium)', '592542-60-4']	451.130088	0.4635300000000013	missing	mcebio	pluskal_mce_1D2_D1_id
XGWSRLSPWIEMLQ-YTFOTSKYSA-N	XGWSRLSPWIEMLQ	CCCNC(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)OC)C(C)CC	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC	147859-80-1	['147859-80-1', 'CA-074Me', 'CA-074 methyl ester', 'Cathepsin B Inhibitor IV', 'methyl ((2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl)-L-isoleucyl-L-prolinate', '(S)-methyl 1-((2S,3S)-3-methyl-2-((2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxamido)pentanoyl)pyrrolidine-2-carboxylate', 'methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate', 'CA-074-Me', 'Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate', 'methyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate', 'CA 074 methyl ester', 'CA074Me', 'CA-074(OMe)', 'CA inhibitor 6', 'DTXSID50881386', 'PrNH-tES-Ile-Pro-OMe', 'epoxysuccinyl derivative 6', 'CA 074Me', 'KBioGR_000234', 'KBioSS_000234', 'CHEMBL262103', 'SCHEMBL1974424', 'BDBM16503', 'KBio2_000234', 'KBio2_002802', 'KBio2_005370', 'KBio3_000467', 'KBio3_000468', '(L-3-trans-(Propylcarbamyl)oxirane-2-carbonyl)-L-isoleucyl-L-proline methyl ester', 'Bio2_000234', 'Bio2_000714', 'HMS1361L16', 'HMS3886D15', 'EX-A1196', 'MFCD00797532', 'MFCD03452890', 's7420', 'AKOS027251055', 'CCG-268623', 'CS-6086', 'DB07223', 'CA-074 methyl ester (CA-074 Me)', 'IDI1_033984', 'NCGC00163431-01', 'AC-32670', 'methyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate', 'HY-100350', 'NS00069935', 'Q27096448', 'Methyl N-{[(2S,3S)-3-(propylcarbamoyl)-2-oxiranyl]carbonyl}-L-isoleucyl-L-prolinate', 'CA074ME; N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE METHYL ESTER', '147859-80-1', 'CA-074 methyl ester', '147859-80-1']	397.221286	-0.0250999999999967	negative	mcebio	pluskal_mce_1D2_D1_id
WHMXDBPHBVLYRC-OFVILXPXSA-N	WHMXDBPHBVLYRC	CC(C)Oc1c(Cl)cc(C(=O)NC(CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1	CC(C)Oc1c(Cl)cc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1	1088965-37-0	['1088965-37-0', 'GSK-923295', 'GSK923295', '3-Chloro-N-((S)-1-(2-(dimethylamino)acetamido)-3-(4-(8-((S)-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl)phenyl)propan-2-yl)-4-isopropoxybenzamide', 'GSK 923295', 'GSK-923295A', 'GSK 923295A', 'GSK-295', '072702W9QD', '3-Chloro-N-{(1S)-2-[(N,N-dimethylglycyl)amino]-1-[(4-{8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl}phenyl)methyl]ethyl}-4-[(1-methylethyl)oxy]benzamide', 'UNII-072702W9QD', '3-Chloro-N-((S)-1-(2-(dimethylamino)acetamido)-3-(4-(8-((S)-1-hydroxyethyl)-imidazo[1,2-a]pyridin-2-yl)phenyl)propan-2-yl)-4-isopropoxybenzamide', 'MLS006011170', 'SCHEMBL1492164', 'CHEMBL4303470', 'DTXSID50677145', 'EX-A633', 'BCP09858', 'MFCD16038931', 'NSC789041', 's7090', 'AKOS016005270', 'CCG-270165', 'CS-0056', 'NSC-789041', 'NCGC00346943-01', 'NCGC00346943-02', 'NCGC00346943-09', '3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide', 'AC-35919', 'AS-56167', 'Benzamide, 3-chloro-N-[(1S)-2-[[2-(dimethylamino)acetyl]amino]-1-[[4-[8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]ethyl]-4-(1-methylethoxy)-', 'HY-10299', 'SMR004702939', 'SW208097-4', 'J-690025', '3-CHLORO-N-((1S)-1-(((2-(DIMETHYLAMINO)ACETYL)AMINO)METHYL)-2-(4-(8-((1S)-1-HYDROXYETHYL)IMIDAZO(1,2-A)PYRIDIN-2-YL)PHENYL)ETHYL)-4-ISOPROPOXY-BENZAMIDE', '3-CHLORO-N-((1S)-2-((N,N-DIMETHYLGLYCYL)AMINO)-1-(4-(8-((1S)-1-HYDROXYETHYL)IMIDAZO(1,2-A)PYRIDIN-2-YL)BENZYL)ETHYL)-4-ISOPROPOXYBENZAMIDE', '3-Chloro-N-[(1S)-2-[[2-(dimethylamino)acetyl]amino]-1-[[4-[8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]ethyl]-4-(1-methylethoxy)-benzamide', '3-Chloro-N-[(2S)-1-[(N,N-dimethylglycyl)amino]-3-(4-{8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl}phenyl)propan-2-yl]-4-[(propan-2-yl)oxy]benzamide', 'BENZAMIDE, 3-CHLORO-N-((1S)-2-(((DIMETHYLAMINO)ACETYL)AMINO)-1-((4-(8-((1S)-1-HYDROXYETHYL)IMIDAZO(1,2-A)PYRIDIN-2-YL)PHENYL)METHYL)ETHYL)-4-(1-METHYLETHOXY)-', 'N-[(2S)-2-[(3-CHLORO-4-ISOPROPOXYPHENYL)FORMAMIDO]-3-(4-{8-[(1S)-1-HYDROXYETHYL]IMIDAZO[1,2-A]PYRIDIN-2-YL}PHENYL)PROPYL]-2-(DIMETHYLAMINO)ACETAMIDE', '3-Chloro-N-[(1S)-2-[[2-(dimethylamino)acetyl]amino]-1-[[4-[8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]ethyl]-4-(1-methylethoxy)benzamide', '1088965-37-0', 'GSK-923295', '1088965-37-0']	591.261232	3.293330000000002	missing	mcebio	pluskal_mce_1D2_D1_id
LMRCQVHTZUUHFN-UHFFFAOYSA-N	LMRCQVHTZUUHFN	CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1	CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1	BAY-524	['BAY-524', '1445830-39-6', '2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine', 'GTPL9127', 'SCHEMBL15058292', 'LMRCQVHTZUUHFN-UHFFFAOYSA-N', 'AKOS040741294', 'SB18862', 'MS-28969', 'HY-104001', 'CS-0023459', 'G16294', 'Q27074890', '2-[1-(4-ethoxy-2,6-difluorobenzyl)-5-methoxy-4-methyl-1H-pyrazol-3-yl]-5-methoxy-N-(pyridin-4-yl)pyrimidin-4-amine', '2-{1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl}-5-methoxy-N-(pyridin-4-yl)pyrimidin-4-amine', 'BAY524', 'BAY-524', 'BAY-524', '1445830-39-6']	482.187795	1.89163	positive	mcebio	pluskal_mce_1D2_D1_id
IZLPVLBNRGPOHA-AWEZNQCLSA-N	IZLPVLBNRGPOHA	CCNC(=O)Nc1ccc(-c2nc3c(CS(=O)(=O)C3(C)C)c(N3CCOCC3C)n2)cc1	CCNC(=O)Nc1ccc(-c2nc3c(CS(=O)(=O)C3(C)C)c(N3CCOC[C@@H]3C)n2)cc1	CZ415	['CZ415', '1429639-50-8', '(S)-1-(4-(7,7-dimethyl-4-(3-methylmorpholino)-6,6-dioxido-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)phenyl)-3-ethylurea', 'CHEMBL4577549', 'CZ-415', 'SCHEMBL14852676', 'BCP20204', 'EX-A1459', 'BDBM50535043', 's8298', 'AKOS032945102', 'CCG-269328', 'CS-6131', 'AC-31530', 'BS-15397', 'HY-100222', 'C72685', 'A902743', '1-(4-{7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5H-6??-thieno[3,4-d]pyrimidin-2-yl}phenyl)-3-ethylurea', '1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5H-thieno[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea', 'CZ415', 'CZ415', '1429639-50-8']	459.194025	1.4229400000000012	negative	mcebio	pluskal_mce_1D2_D1_id
JTVBXQAYBIJXRP-SNVBAGLBSA-N	JTVBXQAYBIJXRP	CC(N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1	C[C@@H](N)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1	199433-58-4	['199433-58-4', 'Y-33075', 'Y-39983', 'Y-39983 free base', 'Benzamide, 4-(1-aminoethyl)-N-1H-pyrrolo(2,3-b)pyridin-4-yl-, (R)-', '00ALI1GAY2', 'CHEMBL571948', '(R)-4-(1-aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide', '4-[(1R)-1-Aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide', 'Y 39983', 'Benzamide, 4-[(1R)-1-aminoethyl]-N-1H-pyrrolo[2,3-b]pyridin-4-yl-', 'UNII-00ALI1GAY2', '4-[(1R)-1-AMINOETHYL]-N-{1H-PYRROLO[2,3-B]PYRIDIN-4-YL}BENZAMIDE', '(R)-4-(1-Aminoethyl)-N-1H-pyrrolo[2,3-b]pyridin-4-ylbenzamide', 'SCHEMBL226556', 'CHEBI:91412', 'DTXSID50173718', 'ZHA43358', 'BDBM50319005', 'NSC800973', 'AKOS030526699', 'CS-0097', 'NSC-800973', 'NCGC00346944-01', 'NCGC00346944-02', 'HY-10067', 'MS-23981', 'F82407', 'A910273', 'BRD-K56751279-001-01-8', 'Q27163266', 'N-(1H-Pyrrolo[2,3-b]pyridine-4-yl)-4-[(R)-1-aminoethyl]benzamide', '199433-58-4', 'Y-33075', '199433-58-4']	280.132411	1.91645	missing	mcebio	pluskal_mce_1D2_D1_id
SUYUTNCKIOLMAJ-UHFFFAOYSA-N	SUYUTNCKIOLMAJ	O=C(Nc1cc(Cl)ccc1)c1ccccn1	O=C(Nc1cc(Cl)ccc1)c1ccccn1	61350-00-3	['61350-00-3', 'VU 0364770', 'VU0364770', 'N-(3-chlorophenyl)picolinamide', 'N-(3-chlorophenyl)pyridine-2-carboxamide', 'N-(3-chlorophenyl)-2-pyridinecarboxamide', 'C12H9ClN2O', 'CHEMBL556667', 'MFCD00548412', 'cid_836002', 'GTPL6234', 'SCHEMBL2530324', 'DTXSID00356877', 'HMS3651P19', 'HMS3884L20', 'BCP19097', 'EX-A1099', 'BDBM50293743', 'HB0640', 's2862', 'AKOS003020541', 'CCG-266813', 'CS-6072', 'AC-32759', 'AS-56201', 'SY122460', 'DB-308577', 'HY-100588', 'N-(3-chloro-phenyl)-pyridine-2-carboxamide', 'SW219537-1', 'VU-0364770', 'VU 0364770?', 'VU0364770-1', 'A913490', 'EN300-11595327', 'Q27089187', 'BK0', 'VU0364770 hydrochloride', '1414842-70-8', 'VU0364770 (hydrochloride)', 'ML292', 'N-(3-Chlorophenyl)picolinamide hydrochloride', 'N-(3-chlorophenyl)pyridine-2-carboxamide;hydrochloride', 'MLS004035809', 'AKOS040740544', 'HY-100588A', 'MS-23800', 'SMR002784264', 'CS-0104395', 'VU0364770-2', 'VU0364770-7', 'MFCD06394755', '61350-00-3', 'VU0364770 (hydrochloride)', '1414842-70-8']	232.040341	2.5519800000000004	missing	mcebio	pluskal_mce_1D2_D1_id
SVENPFFEMUOOGK-SDNWHVSQSA-N	SVENPFFEMUOOGK	N#CC(=Cc1ccc(-c2c(Cl)ccc(Cl)c2)o1)C(=O)Nc1c2cccnc2ccc1	N#C/C(=C\c1ccc(-c2c(Cl)ccc(Cl)c2)o1)C(=O)Nc1c2cccnc2ccc1	AGK2	['AGK2', '304896-28-4', 'AGK-2', 'AGK 2', 'UNII-DDF0L8606A', 'DDF0L8606A', '2-Propenamide, 2-cyano-3-(5-(2,5-dichlorophenyl)-2-furanyl)-N-5-quinolinyl-', 'CHEMBL224864', 'MFCD01909444', 'SIRT2 Inhibitor, AGK2', '2-cyano-3-(5-(2,5-dichlorophenyl)furan-2-yl)-N-(quinolin-5-yl)acrylamide', '2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(quinolin-5-yl)prop-2-enamide', '2-Propenamide, 2-cyano-3-[5-(2,5-dichlorophenyl)-2-furanyl]-N-5-quinolinyl-', '(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-quinolin-5-ylprop-2-enamide', 'AGK2?', 'GTPL8099', 'SCHEMBL1105117', 'CHEBI:94578', 'HMS3263O16', 'HMS3648E10', 'BCP07480', 'EX-A2377', 'SMSF0008624', 'Tox21_501117', 'BDBM50216689', 'AGK2, >=97% (HPLC), powder', 'AKOS001027725', 'CB00136', 'CCG-208656', 'CS-7830', 'LP01117', 'SDCCGSBI-0633793.P001', 'NCGC00186038-01', 'NCGC00186038-12', 'NCGC00261802-01', 'AC-33104', 'AS-73242', 'HY-100578', 'EN300-40464', 'C74569', 'EN300-371830', 'SR-02000000925', 'J-017986', 'SIRT2 Inhibitor, AGK2 - CAS 304896-28-4', 'SR-02000000925-2', 'BRD-K32536677-001-01-0', 'Q27074346', 'Z46080163', '(E)-2-Cyano-3-(5-(2,5-dichlorophenyl)furan-2-yl)-N-(quinolin-5-yl)acrylamide', '(2E)-2-CYANO-3-[5-(2,5-DICHLOROPHENYL)FURAN-2-YL]-N-(QUINOLIN-5-YL)PROP-2-ENAMIDE', '2711817-72-8', '2-Cyano-3-[[5-(2,5-dichlorophenyl)-2-furanyl]-N-5-quinolinyl-2-propenamide', 'A14225', 'AGK2', 'AGK2', '304896-28-4']	433.038482	5.103520000000004	missing	mcebio	pluskal_mce_1D2_D1_id
SDSKFWHQCNBICO-UHFFFAOYSA-N	SDSKFWHQCNBICO	CCCCc1nc2c(c3ccccc3nc2N)n1Cc1ccc(CN)cc1	CCCCc1nc2c(c3ccccc3nc2N)n1Cc1ccc(CN)cc1	TLR7/8 agonist 1	['TLR7/8 agonist 1', '1258457-59-8', '1-[[4-(Aminomethyl)phenyl]methyl]-2-Butyl-Imidazo[4,5-C]quinolin-4-Amine', '1-(4-(Aminomethyl)benzyl)-2-butyl-1H-imidazo[4,5-c]quinolin-4-amine', 'CHEMBL1271706', '1H-Imidazo[4,5-c]quinolin-4-amine, 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-', '1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine', '1-{[4-(aminomethyl)phenyl]methyl}-2-butylimidazo[4,5-c]quinolin-4-amine', 'SCHEMBL13837354', 'EX-A5391A', 'BCP30191', 'BDBM50330063', 'NSC828393', 'NSC-828393', 'MS-25669', 'HY-103698', 'CS-0032945', 'G66643', 'Q27461385', '1H-Imidazo[4,5-c]quinolin-4-amine, 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl- HCL;IDQ', '1-(4-(Aminomethyl)benzyl)-2-butyl-1H-imidazo[4,5-c]quinoline-4-amine', '1620278-72-9', 'TLR7/8 agonist 1 (dihydrochloride)', 'TLR7/8 agonist-5d', 'TLR7/8 agonist 1 dihydrochloride', '1-(4-(Aminomethyl)benzyl)-2-butyl-1H-imidazo[4,5-c]quinolin-4-amine dihydrochloride', '1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;dihydrochloride', 'SCHEMBL15881955', 'BCP31066', 'EX-A5391', 'VPC27872', 'HY-103698A', 'AS-77691', 'CS-0032947', 'D93129', 'B2693-009887', 'TLR7/8 agonist 1 2HCl; TLR7/8 agonist-5d; TLR7/8 agonist5d; TLR7/8 agonist 5d', 'TLR7/8 agonist 1', 'TLR7/8 agonist 1 (dihydrochloride)', '1620278-72-9']	359.210996	2.61472	positive	mcebio	pluskal_mce_1D2_D2_id
FWMUIOJZHOPPDX-UHFFFAOYSA-N	FWMUIOJZHOPPDX	OCCCCOc1nsnc1-c1cc(Cl)c(Cl)cc1	OCCCCOc1nsnc1-c1cc(Cl)c(Cl)cc1	EMT inhibitor-1	['EMT inhibitor-1', '1638526-21-2', '4-[[4-(3,4-dichlorophenyl)-1,2,5-thiadiazol-3-yl]oxy]butan-1-ol', '4-((4-(3,4-dichlorophenyl)-1,2,5-thiadiazol-3-yl)oxy)butan-1-ol', '4-{[4-(3,4-dichlorophenyl)-1,2,5-thiadiazol-3-yl]oxy}butan-1-ol', 'SCHEMBL16538919', 'FWMUIOJZHOPPDX-UHFFFAOYSA-N', 'AKOS040733097', 'SB19125', 'AC-31407', 'MS-24709', 'HY-101275', 'CS-0021073', 'G16042', 'EMT inhibitor-1', 'EMT inhibitor-1', '1638526-21-2']	317.999654	2.8207700000000013	missing	mcebio	pluskal_mce_1D2_D2_id
IDXKJSSOUXWLDB-UHFFFAOYSA-N	IDXKJSSOUXWLDB	CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1	CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1	GSK3179106	['GSK3179106', '1627856-64-7', '2-(4-(4-ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl)-N-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)acetamide', 'DY8BBK4G3C', 'GSK-3179106', '2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide', 'RET Kinase inhibitor 1', '4-(4-Ethoxy-1,6-dihydro-6-oxo-3-pyridinyl)-2-fluoro-N-(5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl)benzeneacetamide', 'Benzeneacetamide, 4-(4-ethoxy-1,6-dihydro-6-oxo-3-pyridinyl)-2-fluoro-N-(5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl)-', 'UNII-DY8BBK4G3C', 'RET Kinase inhibitor 1?', 'CHEMBL3355009', 'SCHEMBL16055027', 'BCP23560', 'CQC85664', 'EX-A3001', 's8821', 'ZB1508', 'AKOS037648939', 'CS-7799', 'AC-36286', 'BS-16078', 'HY-100459', 'C92221', 'A930132', '1884420-19-2', '4-(4-ethoxy-1,6-dihydro-6-oxo-3-pyridinyl)-2-fluoro-N-[5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl]-benzeneacetamide', 'GSK3179106', 'GSK3179106', '1627856-64-7']	467.146819	4.1562300000000025	both	mcebio	pluskal_mce_1D2_D2_id
FJUKOXWSIGULLE-JVOQCOEYSA-N	FJUKOXWSIGULLE	CC(NC(=O)C(CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)C(N2C(=O)OCC2c2ccccc2)C1C=Cc1ccccc1)c1ccccc1	C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1	SRX246	"['SRX246', '512784-93-9', 'SRX-246', 'SRX 246', 'UNII-372X2P22UY', 'CHEMBL395817', '372X2P22UY', '(2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[(1R)-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide', 'SCHEMBL14198966', 'DTXSID701032257', 'BDBM50202920', 'NSC782566', 'AKOS040742647', 'NSC-782566', 'MS-31178', 'HY-105685', 'CS-0026445', 'G17232', ""(.ALPHA.R)-.GAMMA.-OXO-.ALPHA.-((3S,4R)-2-OXO-3-((4S)-2-OXO-4-PHENYL-3-OXAZOLIDINYL)-4-((1E)-2-PHENYLETHENYL)-1-AZETIDINYL)-N-((1R)-1-PHENYLETHYL)(1,4'-BIPIPERIDINE)-1'-BUTANAMIDE"", ""(1,4'-BIPIPERIDINE)-1'-BUTANAMIDE, .GAMMA.-OXO-.ALPHA.-((3S,4R)-2-OXO-3-((4S)-2-OXO-4-PHENYL-3-OXAZOLIDINYL)-4-((1E)-2-PHENYLETHENYL)-1-AZETIDINYL)-N-((1R)-1-PHENYLETHYL)-, (.ALPHA.R)-"", "".GAMMA.-OXO-.ALPHA.-((3S,4R)-2-OXO-3-((4S)-2-OXO-4-PHENYL-3-OXAZOLIDINYL)-4-((1E)-2-PHENYLETHENYL)-1-AZETIDINYL)-N-((1R)-1-PHENYLETHYL)-(.ALPHA.R)-(1,4'-BIPIPERIDINE)-1'-BUTANAMIDE"", '2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methylbenzyl]amide', 'SRX246', 'SRX246', '512784-93-9']"	703.37337	5.421570000000006	both	mcebio	pluskal_mce_1D2_D2_id
RNSLRQNDXRSASX-UHFFFAOYSA-N	RNSLRQNDXRSASX	Cc1nn(C)c2c1c(C(C)C)cc(NNC(=O)Nc1cc(Cl)nc(Cl)c1)n2	Cc1nn(C)c2c1c(C(C)C)cc(NNC(=O)Nc1cc(Cl)nc(Cl)c1)n2	JTE-013	['JTE-013', 'Jte 013', '383150-41-2', '1-(2,6-dichloropyridin-4-yl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)amino]urea', 'CHEMBL1368758', 'N-(2,6-dichloropyridin-4-yl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazine-1-carboxamide', 'N-(2,6-dichloro-4-pyridinyl)-2-[1,3-dimethyl-4-(1-methylethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]-hydrazinecarboxamide', 'N-(2,6-dichloropyridin-4-yl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazinecarboxamide', 'GTPL2917', 'SCHEMBL5911940', 'CHEBI:92763', 'DTXSID60436982', 'HMS3269A03', 'HMS3413I20', 'HMS3650O12', 'HMS3677I20', 'HMS3742I13', 'EX-A2517', 'BDBM50065628', 's7182', 'AKOS024457073', 'CCG-268739', 'NCGC00159556-01', 'AC-32744', 'AS-16377', 'CID 10223146', 'HY-100675', 'CS-0019914', 'D80459', 'A899647', 'SR-01000946313', 'SR-01000946313-1', 'BRD-K43330982-001-01-5', '1-[1,3-Dimethyl-4-(2-methylethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]-4-(2,6-dichloro-4-pyridinyl)-semicarbazide', '3-(2,6-dichloropyridin-4-yl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[4,5-e]pyridin-6-yl)amino]urea', 'JTE-013', 'JTE-013', '383150-41-2']	407.102814	2.95146	both	mcebio	pluskal_mce_1D2_D2_id
AOTRIQLYUAFVSC-UHFFFAOYSA-N	AOTRIQLYUAFVSC	CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1	CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1	AZD0156	['AZD0156', '1821428-35-6', 'AZD-0156', '2H-Imidazo[4,5-c]quinolin-2-one, 8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1,3-dihydro-3-methyl-1-(tetrahydro-2H-pyran-4-yl)-', 'P5T0XWC07Z', 'AZD 0156 [WHO-DD]', '8-[6-[3-(dimethylamino)propoxy]pyridin-3-yl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one', '8-(6-(3-(dimethylamino)propoxy)pyridin-3-yl)-3-methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-2(3H)-one', 'Azd 0156', '2H-IMIDAZO(4,5-C)QUINOLIN-2-ONE, 8-(6-(3-(DIMETHYLAMINO)PROPOXY)-3-PYRIDINYL)-1,3-DIHYDRO-3-METHYL-1-(TETRAHYDRO-2H-PYRAN-4-YL)-', 'UNII-P5T0XWC07Z', 'GTPL9942', 'CHEMBL3960662', 'SCHEMBL17246146', 'AOTRIQLYUAFVSC-UHFFFAOYSA-N', 'BDBM245474', 'BCP18990', 'EX-A1321', 'WXC42835', 'MFCD30470661', 'NSC792956', 's8375', 'AKOS030629510', 'CS-5889', 'NSC-792956', 'SB19769', 'AZD0156 (AZD-0156)', 'AC-32949', 'AS-35329', 'compound 64  [PMID: 29683659]', 'HY-100016', 'US9428503, 1', 'A904447', '8-(6-(3-(Dimethylamino)propoxy)pyridin-3-yl)-3-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', '8-[6-(3-Dimethylaminopropoxy)pyridin-3-yl]-3-methyl-1-(oxan-4-yl)imidazo[5,4-c]quinolin-2-one', 'DS-017163', 'A16419', 'AZD0156', 'AZD0156', '1821428-35-6']	461.24269	2.832820000000001	positive	mcebio	pluskal_mce_1D2_D2_id
QCZAWDGAVJMPTA-RNFRBKRXSA-N	QCZAWDGAVJMPTA	CC(Nc1nc(NC(C)C(F)(F)F)nc(-c2nc(Cl)ccc2)n1)C(F)(F)F	C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2nc(Cl)ccc2)n1)C(F)(F)F	Vorasidenib	['Vorasidenib', '1644545-52-7', 'AG-881', 'Vorasidenib [INN]', 'Vorasidenib [USAN]', 'AG881', 'Vorasidenib (AG881)', '6-(6-chloropyridin-2-yl)-N2,N4-bis((R)-1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine', '789Q85GA8P', '6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine', '6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine', '1,3,5-Triazine-2,4-diamine, 6-(6-chloro-2-pyridinyl)-N2,N4-bis((1R)-2,2,2-trifluoro-1-methylethyl)-', '9UO', 'AG-881; Vorasidenib', 'Vorasidenib (AG-881)', 'Vorasidenib (USAN/INN)', 'Vorasidenib [USAN:INN]', 'VORASIDENIB [WHO-DD]', 'UNII-789Q85GA8P', 'AG 881 [WHO-DD]', 'CHEMBL4279047', 'SCHEMBL16393139', 'SCHEMBL22396621', 'SCHEMBL23573057', 'GTPL10663', 'BDBM279948', 'EX-A2574', 'NSC803600', 's8611', 'US10028961, Compound 101', 'WHO 10525', 'AKOS037648888', 'CCG-268824', 'CS-8033', 'NSC-803600', 'AC-36152', 'BS-15954', 'HY-104042', 'C73178', 'D11834', '6-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine', '6-(6-chloropyridin-2-yl)-N2,N4-bis((R)-1,1,1-trifluoro propan-2-yl)-1,3,5-triazine-2,4-diamine', 'PVM/MA', 'A16908', 'Vorasidenib', 'Vorasidenib', '1644545-52-7']	414.079441	3.1711600000000013	positive	mcebio	pluskal_mce_1D2_D2_id
AEFYFGMSRKDXHZ-UHFFFAOYSA-N	AEFYFGMSRKDXHZ	O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(-c2n[nH]nn2)cc(Br)cc1	O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(-c2n[nH]nn2)cc(Br)cc1	Endovion	"['Endovion', 'NS3728', '265646-85-3', '1-(3,5-Bis(trifluoromethyl)phenyl)-3-(4-bromo-2-(2H-tetrazol-5-yl)phenyl)urea', '1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]urea', '1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea', 'Emidurdar', 'SCO-101', 'emidurdar [INN]', 'Endovion [WHO-DD]', 'Endovion (NS 3728)', 'GTPL4273', 'SCHEMBL1463101', 'SCO101', 'AEFYFGMSRKDXHZ-UHFFFAOYSA-N', 'AKOS040741707', 'BS-45868', 'HY-105917', 'CS-0026942', 'F77066', 'Q27088062', ""(N-[3,5-bis(trifluoromethyl)-phenyl]-N'-[4-bromo-2-(1h-tetrazol-5-yl)-phenyl] urea)"", ""N-[3,5-bis(trifluoromethyl)phenyl]-N'-[4-bromo-2-(1H-tetrazol-5-yl)phenyl]urea"", 'Endovion', 'Endovion', '265646-85-3']"	493.99254	4.0601400000000005	both	mcebio	pluskal_mce_1D2_D2_id
BQYJATMQXGBDHF-UHFFFAOYSA-N	BQYJATMQXGBDHF	CC1COC(Cn2cncn2)(c2c(Cl)cc(Oc3ccc(Cl)cc3)cc2)O1	CC1COC(Cn2cncn2)(c2c(Cl)cc(Oc3ccc(Cl)cc3)cc2)O1	Difenoconazole	['Difenoconazole', '119446-68-3', '1-((2-(2-Chloro-4-(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole', 'Bardos Neu', 'Difenconazole', 'Difenoconazol', 'Dividend', 'Plover', 'Score', 'Score EC 250', 'Dividend (fungicide)', 'CGA 169374', 'UNII-D9612XCH4P', '1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole', 'DTXSID4032372', 'CHEBI:81760', 'D9612XCH4P', '1H-1,2,4-Triazole, 1-((2-(2-chloro-4-(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-', 'DTXCID2012372', 'HSDB 8370', 'MMV688943', '1H-1,2,4-Triazole, 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-', 'Difenoconazole 10 microg/mL in Cyclohexane', 'Difenoconazole 10 microg/mL in Acetonitrile', 'Difenoconazole 100 microg/mL in Cyclohexane', 'Difenoconazole [ISO]', '1h-1,2,4-triazole,1-((2-(2-chloro-4(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-', 'PLANDOM', 'SPECTRO', '1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole', 'SCHEMBL22125', 'CHEMBL466426', 'BQYJATMQXGBDHF-UHFFFAOYSA-N', 'AMY22441', 'BCP21450', 'HY-B0850', 'Tox21_301110', 'MFCD00144119', 'AKOS015907773', 'CGA-169374', 'NCGC00163894-01', 'NCGC00163894-02', 'NCGC00163894-03', 'NCGC00255010-01', 'AS-13948', 'Difenoconazole 1000 microg/mL in Acetone', 'Difenoconazole 1000 microg/mL in Toluene', 'CAS-119446-68-3', 'CS-0012864', 'FT-0652542', 'NS00000433', 'C18459', 'F21399', 'Difenoconazol, PESTANAL(R), analytical standard', 'EN300-7392201', 'A804285', 'SR-05000022490', 'J-004130', 'Q3027717', 'SR-05000022490-1', 'Z3234897102', '1-((2-[2-Chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole #', 'CIS,TRANS-3-CHLORO-4-(4-METHYL-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-2-YL)PHENYL 4-CHLOROPHENYL ETHER', 'DB-061566', 'Difenoconazole', 'Difenoconazole', '119446-68-3']	405.064697	3.685970000000003	positive	mcebio	pluskal_mce_1D2_D2_id
SMTZFNFIKUPEJC-UHFFFAOYSA-N	SMTZFNFIKUPEJC	CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1	CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1	ROXATIDINE ACETATE	['ROXATIDINE ACETATE', '78628-28-1', 'Aceroxatidine', 'Pifatidine', 'Roxatidina', 'Roxatidinum', 'Roxane', 'ZUP3LSD0DO', 'Aceroxatidine; Pifatidine', '[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate', '2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate', 'Acetamide, 2-(acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-', '78628-28-1 (roxatidine acetate)', 'Roxatidinum [Latin]', 'Roxatidina [Spanish]', 'Acetamide, 2-(acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-', 'UNII-ZUP3LSD0DO', 'NCGC00167499-01', 'BRN 5829308', 'Roxatidine acetate [INN:BAN]', 'SR-01000763240', '2-Oxo-2-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)ethyl acetate', 'roxatidine-acetate', 'ROXATIDINEACETATE', '2-(Acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)acetamide', 'Roxatidine acetate (BAN)', 'SCHEMBL1393', 'CHEMBL46102', 'ROXATIDINE ACETATE [MI]', 'DTXSID2048325', 'CHEBI:94758', 'SMTZFNFIKUPEJC-UHFFFAOYSA-N', 'HMS2090N03', 'ROXATIDINE ACETATE [VANDF]', 'HY-B0305', 'ROXATIDINE ACETATE [WHO-DD]', 'BDBM50404032', 'AKOS005066299', 'AC-8537', 'DB08806', 'CS-0013784', 'NS00099003', 'D08495', 'AB00698491-07', 'AB00698491_08', 'AB00698491_09', 'A839385', 'A917547', 'L013395', 'SR-01000763240-3', 'Q20077596', '({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate', '2-hydroxy-N-[3-[3-(1-piperidylmethyl)phenoxy]propyl]acetamide hydrochloride', '2-oxo-2-(3-(3-(piperidin-1-ylmethyl)phenoxy)propylamino)ethyl acetate', 'ACETAMIDE, 2-(ACETYLOXY)-N-(3-(3-(1-PIPERIDINYLMETHYL)PHENOXY)PROPYL-', 'DB-056321', 'FT-0630861', '93793-83-0', 'Roxatidine (Acetate Hydrochloride)', 'roxatidine acetate hydrochloride', 'ROXATIDINE ACETATE HCl', 'Altat', 'Gastralgin', 'HOE 760', 'TZU-0460', 'Hoe-760', 'Pifatidine hydrochloride', 'NSC-760384', 'DTXSID2046670', 'HOE 062 [ROXATIDINE]', '60426GOR1E', '2-Acetoxy-N-(3-(m-(1-piperidinylmethyl)phenoxy)propyl)acetamide hydrochloride', 'MFCD00941429', 'Neo H2', 'DTXCID0026670', 'Aceroxatidine hydrochloride', '2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate hydrochloride', '2-oxo-2-(3-(3-(piperidin-1-ylmethyl)phenoxy)propylamino)ethyl acetate hydrochloride', 'SMR000469144', 'Tzu 0460', 'CAS-93793-83-0', 'CCRIS 3347', 'Xarcin', 'UNII-60426GOR1E', '2-Acetoxy-N-[3-[3-(1-piperidinomethylphenoxy]propyl]acetamide hydrochloride', 'Altat (TN)', 'Roxatidine acetate hydrochloride [USAN:JAN]', '2-Hydroxy-N-(3-(m-(piperidinomethyl)phenoxy)propyl)acetamide acetate (ester) hydrochloride', 'Acetamide, 2-(acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-, monohydrochloride', 'Acetamide, 2-hydroxy-N-(3-(m-(1-piperidinylmethyl)phenoxy)propyl)-, acetate, hydrochloride', 'N-(3-((alpha-Piperidino-m-tolyl)oxy)propyl)glycolamide acetate (ester), monohydrochloride', 'MLS001401443', 'MLS002153806', 'SCHEMBL667643', 'CHEMBL2104871', 'CHEBI:32107', 'HY-B0305A', 'AKP-004', 'AMY8936', 'Pharmakon1600-01502334', 'BCP10517', 'N-(3-(3-(N(1)-piperidinylmethyl)phenoxy)propyl)acetoxyacetamide', 'Tox21_112500', 'Tox21_112954', 'NSC760384', 's1880', '2-acetoxy-n-(3-(m-(1-piperidinylmethyl)phenoxy)propyl)acetamidehydrochloride', 'AKOS015894912', 'Tox21_112500_1', 'AB07712', 'CCG-101016', 'NC00266', 'NSC 760384', '[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate;hydrochloride', '2-(acetyloxy)-N-[3-[3-(1-piperidinyl-methyl)phenoxy]propyl]- acetamide monohydrochloride', '2-Oxo-2-[[3-[3-(1-piperidylmethyl)phenoxy]propyl]amino]ethyl Acetate Hydrochloride', 'Acetamide, 2-(acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl-, monohydrochloride', 'NCGC00167499-02', 'AC-26444', 'Acetamide, 2-hydroxy-N-(3-(m-(piperidinomethyl)phenoxy)propyl)-, acetate (ester), hydrochloride', 'AS-14306', 'SY111342', 'FT-0630983', 'R0178', 'ROXATIDINE ACETATE HYDROCHLORIDE [MI]', 'SW197646-3', 'Roxatidine acetate hydrochloride (JP17/USAN)', 'ROXATIDINE ACETATE HYDROCHLORIDE [JAN]', 'C90611', 'D01467', 'ROXATIDINE ACETATE HYDROCHLORIDE [USAN]', '2-oxo-2-(3-(3-(piperidin-1-ylmethyl)phenoxy', 'ROXATIDINE ACETATE HYDROCHLORIDE [MART.]', 'ROXATIDINE ACETATE HYDROCHLORIDE [WHO-DD]', 'A844708', 'SR-01000763240-4', 'Q27263158', '2-Acetoxy-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide Hydrochloride', '2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethylacetatehydrochloride', 'N-(3-((.ALPHA.-PIPERIDINO-M-TOLYL)OXY)PROPYL)GLYCOLAMIDE ACETATE MONOHYDROCHLORIDE', '[2-oxidanylidene-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] ethanoate hydrochloride', 'acetic acid [2-oxo-2-[3-[3-(1-piperidinylmethyl)phenoxy]propylamino]ethyl] ester hydrochloride', 'ROXATIDINE ACETATE', 'Roxatidine (Acetate Hydrochloride)', '93793-83-0']	348.204907	1.60358	positive	mcebio	pluskal_mce_1D2_D2_id
FFKUDWZICMJVPA-UHFFFAOYSA-N	FFKUDWZICMJVPA	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)(O)O	fosfosal	['fosfosal', '6064-83-1', '2-(Phosphonooxy)benzoic acid', '2-Carboxyphenyl phosphate', 'Disdolen', 'Salicyl phosphate', 'o-Carboxyphenyl phosphate', 'Aydolid', '2-Phosphonoxybenzoic acid', '2-Phosphonooxybenzoic acid', 'Fosfosal [INN]', 'Benzoic acid, 2-(phosphonooxy)-', 'Phosphonoxybenzoic acid', 'o-(Phosphonooxy)benzoic acid', 'Salicylic acid dihydrogen phosphate', 'Benzoic acid, o-(phosphonooxy)-', 'UR 1521', '2-Phosphonoxybenzoesaeure', 'NSC 46475', 'UR 1522', 'Disodium salicylphosphate', 'NSC-46475', '2-Phosphonooxy-benzoic acid', 'CHEMBL287275', 'DTXSID9045394', 'Fosfosal (INN)', '124X2V25W4', 'NCGC00016668-02', 'CAS-6064-83-1', 'DTXCID7025394', 'Fosfosalum', 'Fosfosalum [INN-Latin]', '2-Phosphonoxybenzoesaeure [German]', 'SR-01000872625', 'EINECS 227-993-5', 'BRN 2619142', 'UNII-124X2V25W4', 'Prestwick_30', 'Aydolid (TN)', 'Salicylic acid, dihydrogen phosphate', 'Spectrum_001347', 'WLN: QVR BOPQQO', 'FOSFOSAL [MI]', 'Prestwick0_000815', 'Prestwick1_000815', 'Prestwick2_000815', 'Prestwick3_000815', 'Spectrum2_001458', 'Spectrum3_000940', 'Spectrum4_001039', 'Spectrum5_001180', 'FOSFOSAL [MART.]', '2-phosphonoxy benzoic acid', 'FOSFOSAL [WHO-DD]', '2-(Phosphonooxy)benzoicacid', 'SCHEMBL23401', 'BSPBio_000709', 'KBioGR_001597', 'KBioSS_001827', '4-10-00-00142 (Beilstein Handbook Reference)', 'DivK1c_000048', 'SPECTRUM1502012', 'SPBio_001355', 'SPBio_002630', 'BPBio1_000781', 'CHEBI:94564', 'HMS500C10', 'KBio1_000048', 'KBio2_001827', 'KBio2_004395', 'KBio2_006963', 'KBio3_001980', 'FFKUDWZICMJVPA-UHFFFAOYSA-N', 'NINDS_000048', 'HMS1570D11', 'HMS1921D06', 'HMS2097D11', 'HMS3714D11', 'Pharmakon1600-01502012', 'HY-N7138', 'NSC46475', 'Tox21_110554', 'BDBM50112448', 'CCG-39194', 'MFCD00042645', 'NSC758155', 's5729', 'AKOS015958782', 'Tox21_110554_1', 'NSC-758155', 'UR-1521', 'DISODIUM SALICYLPHOSPHATE [INCI]', 'IDI1_000048', 'NCGC00016668-01', 'NCGC00016668-03', 'NCGC00016668-06', 'NCGC00094938-01', 'NCGC00094938-02', 'AS-58497', 'SBI-0051697.P002', 'AB00052254', 'CS-0013063', 'FT-0626545', 'NS00034419', 'P1952', 'SALICYLIC ACID PHOSPHATE DISODIUM SALT', 'VU0243472-2', 'D07991', 'E78152', 'EN300-240218', 'AB00052254_04', 'SR-01000872625-1', 'SR-01000872625-2', 'BRD-K28687144-001-02-0', 'Q27166397', '2-(Phosphonooxy)benzoic Acid [for Biochemical Research]', 'F9995-1274', '2PB', 'DB-053679', 'fosfosal', '2-(Phosphonooxy)benzoic acid', '6064-83-1']	217.998025	0.3391799999999998	negative	mcebio	pluskal_mce_1D2_D3_id
ZWLPBLYKEWSWPD-UHFFFAOYSA-N	ZWLPBLYKEWSWPD	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)O	O-TOLUIC ACID	['O-TOLUIC ACID', '2-Methylbenzoic acid', '118-90-1', 'o-Toluylic acid', 'Toluic acid', 'o-Methylbenzoic acid', '2-Toluic acid', 'Orthotoluic acid', 'Benzoic acid, 2-methyl-', 'Benzoic acid, methyl-', '2-Methyl-Benzoic Acid', 'o-Toluate', 'ortho-toluic acid', 'o-Methylbenzoate', '2-Benzoate', 'NSC 2193', 'EINECS 204-284-9', 'UNII-9NR3033Y0U', 'BRN 1072103', 'o-ToluicAcid-13C2', 'CHEBI:36632', '2-Methyl benzoic acid', 'AI3-15625', '9NR3033Y0U', 'NSC-2193', 'TOLUIC ACID, O-', '25567-10-6', 'DTXSID6026161', 'MFCD00002477', '2-Methylbenzoicacid', 'orthotoluate', 'O-Toluylate', 'methylbenzoic acid', '2-Benzoic acid', '2-methyl benzoate', '2-methyl-benzoate', '3SK', 'o-Toluic acid, 99%', 'Ortho methyl benzoic acid', 'bmse000557', 'SCHEMBL4152', 'WLN: QVR B1', 'O-TOLUIC ACID [MI]', 'METHYL,(BENZOYLOXY)-', 'MLS002152917', 'BENZOIC ACID,2-METHYL', 'CHEMBL114957', 'DTXCID006161', 'SCHEMBL10444025', 'UNII-I889W3548N', 'NSC2193', 'HMS3039K11', 'EINECS 247-107-0', 'Tox21_200086', 's6217', 'STK498487', 'AKOS000119477', 'AC-5963', 'CS-W020111', 'I889W3548N', 'NCGC00090891-01', 'NCGC00090891-02', 'NCGC00257640-01', 'AS-10809', 'CAS-118-90-1', 'HY-41494', 'SMR001224517', 'SY008811', 'DB-265507', 'o-Toluic acid, puriss., >=99.5% (T)', 'NS00009693', 'T0292', 'EN300-21374', 'C07215', 'D77873', 'AB-131/40195545', 'J-003905', 'Q3291707', '2-Methylbenzoic acid; o-Methylbenzoate; o-Toluylic acid', 'F2191-0132', 'Z104495626', '2-Methylbenzoic acid ;  o-Methylbenzoate ;  o-Toluylic acid', 'InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10', '442197-98-0', 'FT-0649690', 'FT-0773535', 'O-TOLUIC ACID', 'o-Toluic acid', '118-90-1']	136.052429	1.5838	missing	mcebio	pluskal_mce_1D2_D3_id
DNULYRGWTFLJQL-UHFFFAOYSA-N	DNULYRGWTFLJQL	Cc1cc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)ccc1	Cc1cc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)ccc1	PD-168077	['PD-168077', '190383-31-4', 'PD-168,077', '2A5XS99U8Q', 'Benzamide, N-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methyl-', 'UNII-2A5XS99U8Q', 'CHEMBL45244', 'PD168,077', 'N-((4-(2-cyanophenyl)-1-piperazinyl)methyl)-3-methylbenzamide', 'N-((4-(2-Cyanophenyl)piperazin-1-yl)methyl)-3-methyl-benzamide', 'PD 168077', 'Benzamide, N-((4-(2-cyanophenyl)-1-piperazinyl)methyl)-3-methyl-', 'N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide', 'PD 168,077 maleate salt', 'N-((4-(2-cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamide', 'NCGC00015791-01', 'Tocris-1065', 'Lopac-P-233', 'Biomol-NT_000050', 'Lopac0_000969', 'GTPL975', 'BPBio1_001301', 'SCHEMBL4002275', 'DTXSID7044007', 'CHEBI:94634', 'DNULYRGWTFLJQL-UHFFFAOYSA-N', 'BCP08352', 'BCP30207', 'BDBM50058225', 'AKOS028108749', 'CCG-205049', 'SDCCGSBI-0050942.P002', 'NCGC00015791-02', 'NCGC00015791-03', 'NCGC00015791-04', 'NCGC00015791-05', 'NCGC00024977-01', 'NCGC00024977-02', 'NCGC00024977-03', 'L000473', 'Q7118743', 'BRD-K47761761-103-01-8', 'n-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methyl-benzamide', 'N-[4-(2-Cyano-phenyl)-piperazin-1-ylmethyl]-3-methyl-benzamide', 'PD168077;PD168,077; PD 168,077; PD-168,077', 'PD168077', 'PD 168,077', '630117-19-0', 'PD-168077 maleate', 'PD 168077 maleate', 'PD 168,077 maleate', 'N-((4-(2-Cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamide maleate', 'PD168077 Maleate', '9YX2UJ5W5P', 'PD 168 077 MALEATE', '(Z)-but-2-enedioic acid;N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide', 'C24H26N4O5', 'N-(Methyl-4-(2-cyanophenyl)piperazinyl-3-methylbenzamide maleate', 'N-((4-(2-cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamidemaleate', 'Benzamide, N-((4-(2-cyanophenyl)-1-piperazinyl)methyl)-3-methyl-, (2Z)-2-butenedioate (1:1)', 'SR-01000075374', 'MFCD01321067', 'EU-0100969', 'UNII-9YX2UJ5W5P', 'CHEMBL1256874', 'DTXSID1042601', 'HMS3263A19', 'HMS3414K03', 'HMS3678K03', 'Tox21_500969', 'HY-21098A', 'PD 168,077 maleate salt, powder', 'AKOS024256763', 'CCG-222273', 'LP00969', 'NCGC00094269-01', 'NCGC00261654-01', 'AC-36863', 'AS-56834', 'CS-0021242', 'P-233', 'J-012293', 'SR-01000075374-1', 'SR-01000075374-3', 'N-[[4-(2-Cyanophenyl)-1-piperazinyl]methyl]-3-methyl-benzamide maleate', '(2Z)-but-2-enedioic acid; N-{[4-(2-cyanophenyl)piperazin-1-yl]methyl}-3-methylbenzamide', 'N-((4-(2-Cyanophenyl)-1-piperazinyl)methyl)-3-methylbenzamide (2Z)-2-butenedioate (1:1)', 'N-{[4-(2-cyanophenyl)piperazin-1-yl]methyl}-3-methylbenzamide (2Z)-but-2-enedioate', 'PD-168077', 'PD-168077 maleate', '630117-19-0']	334.179361	1.83146	missing	mcebio	pluskal_mce_1D2_D3_id
SZKHGLTYXIDOFH-UHFFFAOYSA-N	SZKHGLTYXIDOFH	Nc1nnc(-c2ccccc2O)cc1N1CCNCC1	Nc1nnc(-c2ccccc2O)cc1N1CCNCC1	SMARCA-BD ligand 1 for Protac	['SMARCA-BD ligand 1 for Protac', '1997319-92-2', '2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol', 'FX5', 'SMARCABD', '2-(6-amino-5-(piperazin-', 'CHEMBL4746865', 'SCHEMBL18038799', 'US10308614, Example 7', 'BDBM394406', 'AKOS040740888', 'HY-44012', 'PD127396', 'TS-07943', 'CS-0101049', '2-[6-amino-5-(piperazin-1-yl)pyridazin-3-yl]phenol', '2369053-68-7', 'SMARCA-BD ligand 1 for Protac (dihydrochloride)', 'SMARCA-BD ligand 1 for Protac dihydrochloride', '2-(6-amino-5-piperazin-1-ylpyridazin-3-yl)phenol;dihydrochloride', 'HY-44012A', 'MS-25269', 'CS-0102910', 'SMARCA-BD ligand 1 for Protac', 'SMARCA-BD ligand 1 for Protac (dihydrochloride)', '2369053-68-7']	271.14331	-0.76265	positive	mcebio	pluskal_mce_1D2_D3_id
JOCBASBOOFNAJA-UHFFFAOYSA-N	JOCBASBOOFNAJA	O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)(O)CCNC(CO)(CO)CO	7365-44-8	['7365-44-8', 'N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid', 'TES', 'TES free acid', 'TES buffer', 'TES, free acid', 'ethanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-', '2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID', 'N-[Tris(hydroxymethyl)methyl]-2-aminoethanesulfonic acid', 'MFCD00007532', '2-[Tris(hydroxymethyl)methylamino]-1-ethanesulfonic acid (TES)', 'Tris(hydroxymethyl)methyl-2-aminomethane sulfonic acid', 'AI3-62522', '2-(Tris(hydroxymethyl)methylamino)ethane-1-sulphonic acid', 'CHEBI:44356', 'Ethanesulfonic acid, 2-((2-hydroxy-1,1-bis(hydroxymethyl)ethyl)amino)-', 'L173DK6289', '2-[(2-Hydroxy-1,1-bis(hydroxymethyl)ethyl)amino]ethanesulfonic acid', 'NES', 'N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid', 'N-(tris[hydroxymethyl]methyl)-2-aminoethanesulfonic acid', '2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid', '2-((2-hydroxy-1,1-bis(hydroxymethyl)ethyl)amino)ethanesulfonic acid', 'UNII-L173DK6289', 'N-tri(hydroxymethyl)methyltaurine', '2-((1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)ethane-1-sulfonic acid', '2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid', 'EINECS 230-906-3', 't e s', '2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}ethanesulfonate', 'TES (BUFFER)', 'Epitope ID:161732', '2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid', 'TES [MI]', 'SCHEMBL35763', 'TES, >=99% (titration)', '2-[Tris(hydroxymethyl)methylamino]-1-ethanesulfonic acid', 'DTXSID3064643', 'Taurine, N-tri(hydroxymethyl)methyl-', 'AKOS016003781', 'DB02371', 'TES, Vetec(TM) reagent grade, 99%', 'TES, BioXtra, >=99.5% (titration)', 'AS-12799', 'HY-23430', 'SY018784', 'DB-055790', 'CS-0015189', 'NS00037541', 'T0683', 'C05353', 'F20346', 'M05749', 'N-Tris(hydroxymethyl)methyl-2-aminomethane sulfonate', 'Q7670062', 'W-104448', 'N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonicacid', 'N-tris-(Hydroxymethyl)-methyl-2-amino ethansulfonic acid', 'n-tris-(hydroxymethyl)methyl-2-aminoethanesulphonic acid', 'CD7A47B0-E486-42AF-A094-B1401F65B49B', '2-(2-Hydroxy-1,1-bis-hydroxymethyl-ethylamino)-ethanesulfonic acid', '2-([2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino) ethanesulfonic acid', '2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylamino)ethanesulfonic acid', 'TES, BioPerformance Certified, cell culture tested, >=99% (titration)', 'FT-0636460', '2-((1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)ethanesulfonic acid', '7365-44-8', 'TES', '7365-44-8']	229.062008	-2.8204999999999987	both	mcebio	pluskal_mce_1D2_D3_id
ZBOYJODMIAUJHH-SANMLTNESA-N	ZBOYJODMIAUJHH	COc1cc(OCc2c(C)c(-c3ccccc3)ccc2)cc(OC)c1CN1CCCCC1C(=O)O	COc1cc(OCc2c(C)c(-c3ccccc3)ccc2)cc(OC)c1CN1CCCC[C@H]1C(=O)O	1675201-83-8	"['1675201-83-8', 'Pd-1/pd-l1 inhibitor 1', 'PD1-PDL1 inhibitor 1', 'BMS-1', 'PD1-PDL1 inhibitor 1 (PD1-PDL1-IN1)', ""(2S)-1-[[2,6-Dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl]methyl]-2-piperidinecarboxylic acid"", ""(S)-1-(2,6-dimethoxy-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzyl)piperidine-2-carboxylic acid"", 'CHEMBL3582252', '(2S)-1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid', ""(2S)-1-{[2,6-DIMETHOXY-4-({2-METHYL-[1,1'-BIPHENYL]-3-YL}METHOXY)PHENYL]METHYL}PIPERIDINE-2-CARBOXYLIC ACID"", '(2s)-1-((2,6-dimethoxy-4-((2-methyl-3-phenylphenyl)methoxy)phenyl)methyl)piperidine-2-carboxylic acid', 'PD1-PDL-inhibitor-1', 'PD-1/PL-L1 Inhibitor 1', 'SCHEMBL16555159', 'EX-A947', 'PD-1/PD-L1 inhibitor 1(C1)', 'AMY42176', 'BDBM50091334', 'MFCD28978741', 'NSC823640', 's7911', 'AKOS026674102', 'CCG-269498', 'CS-5545', 'NSC-823640', 'AC-32626', 'AS-74875', 'BP158531', 'HY-19991', 'A909908', 'PD-1/PD-L1 inhibitor 1;PD1-PDL1 inhibitor 1', 'J-690233', ""2-Piperidinecarboxylic acid, 1-[[2,6-dimethoxy-4-[(2-methyl [1,1'-biphenyl]-3-yl)methoxy]phenyl]methyl]-, (2S)-"", '1675201-83-8', 'BMS-1', '1675201-83-8']"	475.235873	3.7659400000000014	positive	mcebio	pluskal_mce_1D2_D3_id
HWKROQUZSKPIKQ-MRXNPFEDSA-N	HWKROQUZSKPIKQ	CC1CCN(CCC2CCCN2S(=O)(=O)c2cccc(O)c2)CC1	CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1	201038-74-6	['201038-74-6', 'SB-269970', 'SB 269970', '(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol', 'KC8KP5XU6F', '3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol', 'SB269970', 'Phenol, 3-[[(2R)-2-[2-(4-methyl-1-piperidinyl)ethyl]-1-pyrrolidinyl]sulfonyl]-', 'CHEMBL282199', 'Pyrrolidine, 1-((3-hydroxyphenyl)sulfonyl)-2-(2-(4-methyl-1-piperidinyl)ethyl)-, (R)-', '3-((2R)-2-(2-(4-METHYLPIPERIDIN-1-YL)ETHYL)PYRROLIDIN-1-YL)SULFONYLPHENOL', 'Pyrrolidine, 1-[(3-hydroxyphenyl)sulfonyl]-2-[2-(4-methyl-1-piperidinyl)ethyl]-, (R)-', 'SB-269970-A', 'NCGC00025229-01', 'Tocris-1612', '[3H]SB269970', 'UNII-KC8KP5XU6F', 'Lopac0_001059', 'SCHEMBL375474', 'GTPL3233', 'GTPL3247', 'CHEBI:92426', 'DTXSID90942127', 'TQP0828', 'BCPP000080', 'BDBM50098551', 'AKOS024465019', 'CCG-205136', 'CS-1645', 'DB13988', 'SDCCGSBI-0051029.P002', 'NCGC00025229-02', 'NCGC00025229-03', 'NCGC00025229-12', 'HY-15370', 'NS00069713', 'SB-269,970', 'Q1427742', 'BRD-K24201553-003-02-4', '(r)-3-(2-(2-(4-methylpiperidin-1-yl)-ethyl)pyrrolidine-1-sulfonyl)phenol', '(R)-3-(2-(2-(4-methylpiperidin-1-yl)ethyl)pyrrolidin-1-ylsulfonyl)phenol', '(R)-3-(2-(2-(4-methylpiperidin-1-yl)ethyl)pyrrolidine-1-sulfonyl)phenol', '3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-1-sulfonyl]phenol', '3-{2-[2-(4-Methyl-piperidin-1-yl)-ethyl]-pyrrolidine-1-sulfonyl}-phenol', '(R)-1-[(3-Hydroxyphenyl)sulfonyl]-2-[2-(4-methyl-1-piperidinyl)ethyl]pyrrolidine', '3-({(2R)-2-[2-(4-Methyl-1-piperidinyl)ethyl]-1-pyrrolidinyl}sulfonyl)phenol', '3-{(R)-2-[2-(4-Methyl-piperidin-1-yl)-ethyl]-pyrrolidine-1-sulfonyl}-phenol', '3-{(S)-2-[2-(4-Methyl-piperidin-1-yl)-ethyl]-pyrrolidine-1-sulfonyl}-phenol', '3-{2-[2-(4-Methyl-piperidin-1-yl)-ethyl]-pyrrolidine-1-sulfonyl}-phenol (SB-269970)', 'Pyrrolidine,1-((3-hydroxyphenyl)sulfonyl)-2-(2-(4-Methyl-1-piperidinyl)ethyl)-,(R)-', '261901-57-9', 'SB-269970 (hydrochloride)', 'SB 269970 hydrochloride', 'SB-269970 hydrochloride', 'SB269970 HCl', '(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol hydrochloride', 'SB-269970 HCl', 'SB-269970A', 'Phenol, 3-[[(2R)-2-[2-(4-methyl-1-piperidinyl)ethyl]-1-pyrrolidinyl]sulfonyl]-, hydrochloride (1:1)', '261901-57-9 (HCl)', '(R)-3-((2-(2-(4-METHYLPIPERIDIN-1-YL)ETHYL)PYRROLIDIN-1-YL)SULFONYL)PHENOL HCL', '3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-1-sulfonyl]phenol hydrochloride', '3-{[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl}phenol hydrochloride', '(2R)-1-[(3-Hydroxyphenyl)sulfonyl]-2-[2-(4-methyl-1-piperidinyl)ethyl]pyrrolidine hydrochloride', 'SR-01000076135', 'SB 269970A', 'MFCD03788020', 'DKP3XMW7KV', 'EU-0101059', 'SB269970 hydrochloride', 'C18H28N2O3S.HCl', 'MLS002153418', 'SB 269970 hcl', 'SCHEMBL2719586', 'CHEMBL1256844', 'DTXSID501017392', 'BCP14529', 'BIA03874', 'Tox21_501059', 'HB1684', 'HY-15370A', 's2849', 'SB269970A', 'AKOS016004346', 'CCG-222363', 'CS-1644', 'LP01059', 'NCGC00094341-01', 'NCGC00261744-01', 'AS-74705', 'SMR001230794', 'SW220129-1', 'H10012', 'S 7389', 'J-013020', 'J-016312', 'SR-01000076135-2', 'SR-01000076135-3', 'SB-269970 hydrochloride, powder, >=98% (HPLC)', '(R)-3-(2-(2-(4-methylpiperidin-1-yl)ethyl)pyrrolidin-1-ylsulfonyl)phenol hydrochloride', '[R]-3-[2-(2-[4-Methyl-piperidin-1-yl]ethyl)pyrrolidine-1-sulfonyl]phenol hydrochloride', '3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol;hydrochloride', 'R)-3-[2-[2-(4-Methylpiperidin-1-yl)ethyl]pyrrolidine-1-sulfonyl]phenol hydrochloride', '(2r)-1-[(3-hydroxyphenyl)sulfonyl]-2-[2-(4-methyl-1-piperidinyl)ethyl] pyrrolidine hydrochloride', 'Pyrrolidine, 1-[(3-hydroxyphenyl)sulfonyl]-2-[2-(4-methyl-1-piperidinyl)ethyl]-, monohydrochloride, (2R)-', '201038-74-6', 'SB-269970 (hydrochloride)', '261901-57-9']	352.182064	2.09688	both	mcebio	pluskal_mce_1D2_D3_id
XILNRORTJVDYRH-HKUYNNGSSA-N	XILNRORTJVDYRH	COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1	COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1	Vofopitant	['Vofopitant', '168266-90-8', 'Vofopitant [INN]', 'GR 205171', 'GR205171', 'GR-205171', '(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine', 'K08BK043YS', 'UNII-K08BK043YS', 'N-((2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)methyl)-2-phenyl-3-piperidinamine', 'VOFOPITANT [WHO-DD]', 'SCHEMBL310338', 'CHEMBL522302', 'GTPL5752', 'DTXSID10870099', 'XILNRORTJVDYRH-HKUYNNGSSA-N', 'BDBM50408664', 'BDBM50419354', 'AKOS040740555', 'DB12436', 'HY-12142', 'CS-0003109', 'NS00071663', 'Q21098911', '(2S,3S)-3-((2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyl)amino)-2-phenylpiperidine', '3-Piperidiamine, N-((2-methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)-methyl)-2-phenyl-, (2S-cis)-', '3-PIPERIDINAMINE, N-((2-METHOXY-5-(5-(TRIFLUORO-METHYL)-1H-TETRAZOL-1-YL)PHENYL)METHYL)-2-PHENYL-', '168266-51-1', 'Vofopitant', 'Vofopitant', '168266-90-8']	432.188544	2.4560499999999994	positive	mcebio	pluskal_mce_1D2_D3_id
NBAIXBAUHIQQGF-UHFFFAOYSA-N	NBAIXBAUHIQQGF	COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1	COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1	Pulrodemstat	['Pulrodemstat', 'Pulrodemstat [INN]', '1821307-10-1', 'W6F4FRQ5QC', 'CC-90011 Free base', 'CC90011', 'CC90011 besylate', 'CC-90011 besylate', '4-(2-(4-Amino-piperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)-2-fluorobenzonitrile', '4-(2-(4-Aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)-2-fluorobenzonitrile', '4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile', '4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile', 'Benzonitrile, 4-(2-(4-amino-1-piperidinyl)-5-(3-fluoro-4-methoxyphenyl)-1,6-dihydro-1-methyl-6-oxo-4-pyrimidinyl)-2-fluoro-', 'UNII-W6F4FRQ5QC', 'CHEMBL4651180', 'SCHEMBL17222702', 'GTPL11284', 'US10023543, Example 7', 'BDBM283216', 'US10023543, Example 85', 'US10023543, Example 86', 'NSC822744', 'AKOS040757069', 'HY-129388A', 'NSC-822744', 'compound 11 [PMID: 33034194]', 'CS-0105239', 'Q67009340', '4-[2-(4-amino-piperidin-1-yl)-5- (3-fluoro-4-methoxy-phenyl)-1- methyl-6-oxo-1,6-dihydro- pyrimidin-4-yl]-2-fluoro- benzonitrile', 'V0Y', '2097523-60-7', 'CC-90011 (benzenesulfonate)', 'CC-90011', 'Pulrodemstat besilate', 'LSD1-IN-7 benzenesulfonate', 'Pulrodemstat benzenesulfonate', 'LH20W7B0Q8', 'CC-90011 benzenesulfonate', 'UNII-LH20W7B0Q8', 'Pulrodemstat (benzenesulfonate)', '4-(2-(4-Aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)-2-fluorobenzonitrile benzenesulfonate', 'Benzonitrile, 4-(2-(4-amino-1-piperidinyl)-5-(3-fluoro-4-methoxyphenyl)-1,6-dihydro-1-methyl-6-oxo-4-pyrimidinyl)-2-fluoro-, benzenesulfonate (1:1)', 'S0356', 'C30H29F2N5O5S', 'CHEMBL4650360', 'SCHEMBL18816312', 'BCP33218', 'EX-A3185', 'XID52360', 'CC 90011 [WHO-DD]', 'Cc 90011', 'ZB1626', 'AKOS037648885', 'AT22924', 'HY-129388B', 'AC-36360', 'BS-15943', 'CS-0113540', 'CC 90011 besylate;CC90011 besylate;LSD1-IN-7 benzenesulfonate', '4-(2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)-2-fluorobenzonitrile, benzenesulfonate salt', '4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile;benzenesulfonic acid', 'LSD1-IN-7 (benzenesulfonate)', 'Pulrodemstat', 'CC-90011 (benzenesulfonate)', '2097523-60-7']	451.181981	2.442400000000001	positive	mcebio	pluskal_mce_1D2_D3_id
JGLMVXWAHNTPRF-CMDGGOBGSA-N	JGLMVXWAHNTPRF	CCn1nc(C)cc1C(=O)Nc1nc2c(c(OC)cc(C(N)=O)c2)n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2c1c(OCCCN1CCOCC1)cc(C(N)=O)c2	CCn1nc(C)cc1C(=O)Nc1nc2c(c(OC)cc(C(N)=O)c2)n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2c1c(OCCCN1CCOCC1)cc(C(N)=O)c2	diABZI STING agonist-1	['diABZI STING agonist-1', 'diABZI STING agonist-3', '2138498-18-5', 'STING agonist 3', '2138299-33-7', 'diABZI STING agonist-1 Tautomerism', 'diABZI STING agonist-1 (Tautomerism)', 'L7DUG75C36', 'CHEMBL4438309', '1-[(2E)-4-[5-(Aminocarbonyl)-2-[[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]amino]-7-methoxy-1H-benzimidazol-1-yl]-2-buten-1-yl]-2-[[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]amino]-7-[3-(4-morpholinyl)propoxy]-1H-benzimidazole-5-carboxamide', '(E)-1-(4-(5-Carbamoyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)-7-(3-morpholinopropoxy)-1H-benzo[d]imidazol-1-yl)but-2-en-1-yl)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)-7-methoxy-1H-benzo[d]imidazole-5-carboxamide', '1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide', '1H-Benzimidazole-5-carboxamide, 1-((2E)-4-(5-(aminocarbonyl)-2-(((1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl)amino)-7-methoxy-1H-benzimidazol-1-yl)-2-buten-1-yl)-2-(((1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl)amino)-7-(3-(4-morpholinyl)propoxy)-', 'Tautomerism', 'diABZI', 'STING agonist compound 1?', 'UNII-L7DUG75C36', 'SCHEMBL19436530', 'SCHEMBL22925629', 'GTPL10128', 'diABZI STING agonist(compound 3)', 'BDBM50509050', 's8796', 'AKOS040732977', 'compound 3 [PMID: 30405246]', 'diABZI STING agonist 1 (compound 3)', 'MS-31572', 'HY-112921', 'CS-0069533', 'G16485', '(E)-1-((E)-4-((E)-5-carbamoyl-2-((1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino)-7-(3-morpholinopropoxy)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)but-2-en-1-yl)-2-((1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino)-7-methoxy-2,3-dihydro-1H-benzo[d]imidazole-5-carboxamide', '1-[(2E)-4-[5-carbamoyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-7-[3-(morpholin-4-yl)propoxy]-1H-1,3-benzodiazol-1-yl]but-2-en-1-yl]-2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-7-methoxy-1H-1,3-benzodiazole-5-carboxamide', '1H-Benzimidazole-5-carboxamide, 1-((2E)-4-((2E)-5-(aminocarbonyl)-2-(((1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl)imino)-2,3-dihydro-7-methoxy-1H-benzimidazol-1-yl)-2-buten-1-yl)-2-(((1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl)imino)-2,3-dihydro-7-(3-(4-mo', '1H-BENZIMIDAZOLE-5-CARBOXAMIDE, 1-((2E)-4-((2E)-5-(AMINOCARBONYL)-2-(((1-ETHYL-3-METHYL-1H-PYRAZOL-5-YL)CARBONYL)IMINO)-2,3-DIHYDRO-7-METHOXY-1H-BENZIMIDAZOL-1-YL)-2-BUTEN-1-YL)-2-(((1-ETHYL-3-METHYL-1H-PYRAZOL-5-YL)CARBONYL)IMINO)-2,3-DIHYDRO-7-(3-(4-MORPHOLINYL)PROPOXY)-, (2E)-', 'STING agonist compound 3', '2138299-34-8', 'diABZI STING agonist-1 (trihydrochloride)', 'diABZI STING agonist-1 trihydrochloride', 'diABZI STING agonist-1 3HCl', 'STING agonist-1compound 3trihydrochloride', '1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;trihydrochloride', 'CHEMBL4866240', 'EX-A3080', 'ZB1565', 'AKOS040758767', 'diABZI STING Agonist-1 (hydrochloride)', '(E)-1-(4-(5-Carbamoyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)-7-(3-morpholinopropoxy)-1H-benzo[d]imidazol-1-yl)but-2-en-1-yl)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)-7-methoxy-1H-benzo[d]imidazole-5-carboxamide trihydrochloride', 'diABZI STING agonist-1', 'diABZI STING agonist-1 (trihydrochloride)', '2138299-34-8']	849.403441	0.633000000000005	both	mcebio	pluskal_mce_1D2_D3_id
ZNPDAYJZIRPRFQ-UHFFFAOYSA-N	ZNPDAYJZIRPRFQ	CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1	CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1	AMG 579	['AMG 579', '1227067-61-9', 'AMG-579', 'XW8D2TV27D', '4-(3-(1-Acetylpiperidine-4-yl)pyrazine-2-yloxy)phenyl(1H-benzoimidazole-2-yl)methanone', 'CHEMBL3319209', 'J3.339.633C', '1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone', '1-(4-(3-(4-(1H-Benzo(d)imidazole-2-carbonyl)phenoxy)pyrazin-2-yl)piperidin-1-yl)ethanone', 'Ethanone, 1-(4-(3-(4-(1H-benzimidazol-2-ylcarbonyl)phenoxy)-2-pyrazinyl)-1-piperidinyl)-', '1-(4-(3-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyrazin-2-yl)piperidin-1-yl)ethanone', 'UNII-XW8D2TV27D', 'AMG579', 'SCHEMBL1303560', 'ZNPDAYJZIRPRFQ-UHFFFAOYSA-N', 'EX-A6256', 'BDBM50497974', 'AKOS040741106', 'AT24886', 'HY-12913', 'MS-27937', 'CS-0012776', 'Q27294025', '4-[3-(1-Acetylpiperidine-4-yl)pyrazine-2-yloxy]phenyl(1H-benzoimidazole-2-yl)methanone', 'AMG 579', 'AMG 579', '1227067-61-9']	441.18009	2.5847300000000004	both	mcebio	pluskal_mce_1D2_D4_id
PCLITLDOTJTVDJ-UHFFFAOYSA-N	PCLITLDOTJTVDJ	Cc1c(CCCl)scn1	Cc1c(CCCl)scn1	Clomethiazole	['Clomethiazole', '533-45-9', 'Chlormethiazole', '5-(2-CHLOROETHYL)-4-METHYLTHIAZOLE', 'Clomethiazolum', 'Distraneurin', '5-(2-Chloroethyl)-4-methyl-1,3-thiazole', 'Chlorethiazol', 'Chlormethiazol', 'Emineurina', 'Somnevrin', 'Thiazole, 5-(2-chloroethyl)-4-methyl-', 'C6H8ClNS', 'Clomethiazole [INN]', 'Chloro-S.C.T.Z.', 'Distraneurine', 'WY 1485', 'SCTZ [as edisylate]', '0C5DBZ19HV', 'Chlorethiazole', 'DTXSID6022842', 'MFCD00868012', 'Clomethiazole (INN)', 'NCGC00024842-02', 'Clometiazole', 'DTXCID802842', 'Clometiazolo [DCIT]', 'Chloraethiazol', 'Clometiazol', 'Clometiazolo', 'Clometiazol [INN-Spanish]', 'Clomethiazolum [INN-Latin]', 'CAS-533-45-9', 'EINECS 208-565-7', 'Clomethiazole [INN:BAN]', 'UNII-0C5DBZ19HV', '4-Methyl-5-(beta-chloroethyl)thiazole', 'BRN 0114244', 'Distraneurine (TN)', 'SCTZ (Salt/Mix)', 'Tocris-0881', 'Heminevrin (Salt/Mix)', 'CLOMETHIAZOLE [MI]', 'Biomol-NT_000260', 'SCHEMBL35223', '4-27-00-00990 (Beilstein Handbook Reference)', 'MLS004754487', 'CLOMETHIAZOLE [MART.]', 'CLOMETHIAZOLE [WHO-DD]', 'BPBio1_000815', 'CHEMBL315795', 'CHEBI:92875', 'BDBM234400', 'CLOMETHIAZOLE [NFLIS-DRUG]', 'Tox21_110931', '4-methyl-5-(2-chloroethyl)-thiazole', 'AKOS011348416', 'Tox21_110931_1', 'AB07565', 'DB06470', 'SDCCGSBI-0633688.P001', '5-(2-Chloro-ethyl)-4-methyl-thiazole', 'NCGC00024842-01', 'NCGC00024842-03', 'NCGC00024842-04', 'NCGC00024842-05', '4-Methyl-5-(.beta.-chloroethyl)thiazole', 'AC-33175', 'AS-13864', 'SMR002529479', 'SY101781', 'HY-129105', 'CS-0103601', 'FT-0659713', 'NS00007179', 'EN300-60459', '5-(2-Chloroethyl)-4-methyl-1,3-thiazole #', 'D07330', 'Q417178', 'W-203012', 'BRD-K50422030-001-01-2', 'BRD-K50422030-003-01-8', 'Z945806150', 'DB-071667', 'Clomethiazole', 'Clomethiazole', '533-45-9']	161.006598	2.1234	positive	mcebio	pluskal_mce_1D2_D4_id
GSQOBTOAOGXIFL-LFIBNONCSA-N	GSQOBTOAOGXIFL	N#CC(=Cc1cc(O)c(O)cc1)C(=O)NCCCc1ccccc1	N#C/C(=C\c1cc(O)c(O)cc1)C(=O)NCCCc1ccccc1	TYRPHOSTIN AG 555	['TYRPHOSTIN AG 555', 'AG 555', '133550-34-2', 'Tyrphostin B46', 'Tyrphostin B-46', 'AG-555', 'ag555', 'MLS000069704', '(e)-2-cyano-3-(3,4-dihydroxyphenyl)-n-(3-phenylpropyl)acrylamide', '(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-2-propenamide', '(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide', 'SMR000058519', 'CHEMBL53898', '149092-34-2', 'SR-01000000219', 'Tyrphostin AG-555', 'Tocris-0618', 'Tyrphostin deriv. 46', 'Opera_ID_732', 'Lopac-T-4818', 'Lopac0_001158', 'MLS001076316', 'SCHEMBL645290', 'SCHEMBL645291', 'BDBM4303', 'AG 555;Tyrphostin AG 555', 'cid_5328770', 'DTXSID401017644', 'HMS2230N06', 'HMS3414I05', 'HMS3678I05', 'BCP25507', 'EX-A1470', 'HSCI1_000030', 'MFCD00209865', 's6525', 'AKOS016368124', 'CCG-205232', 'CS-7554', 'LP01158', 'SDCCGSBI-0051125.P002', 'NCGC00016028-01', 'NCGC00016028-02', 'NCGC00016028-03', 'NCGC00016028-04', 'NCGC00016028-05', 'NCGC00016028-06', 'NCGC00016028-07', 'NCGC00016028-08', 'NCGC00021314-02', 'NCGC00021314-04', 'NCGC00021314-05', 'HY-15336', 'EU-0101158', 'T 4818', 'J-006402', 'SR-01000000219-2', 'SR-01000000219-4', 'BRD-K34428485-001-01-0', 'N-(3-Phenylpropyl)-3,4-dihydroxy-alpha cyanocinnamide', '2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)acrylamide', '(2E)-2-Cyano-3-(3,4-Dihydroxyphenyl)-N-(3-Phenylpropyl)-2-Propenamide', '(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide', '(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)- 2-propenamide', '(E)-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide', '2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-,(2E)-', 'Tyrphostin  B46,  N-(3(c) yen-Phenylpropyl)-3,4-Dihydroxybenzylidenecyanoacetamide', 'N-(3-Phenylpropyl)-alpha-cyano-3,4-dihydroxy-trans-cinnamamide', 'TYRPHOSTIN AG 555', 'AG 555', '133550-34-2']	322.131742	1.7195399999999998	both	mcebio	pluskal_mce_1D2_D4_id
NCHFPVRYYJGAJY-UHFFFAOYSA-N	NCHFPVRYYJGAJY	O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3c(cc(Br)cc3)CN21	O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3c(cc(Br)cc3)CN21	(Rac)-NMDAR antagonist 1	['(Rac)-NMDAR antagonist 1', 'NMDAR antagonist 1', '2435557-99-4', 'CHEMBL5170993', 'BCP31031', 'HY-111500A', 'MS-27165', 'HY-111500', 'CS-0042272', 'CS-0134158', '7-bromo-N-[2-(4-hydroxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide', '(Rac)-NMDAR antagonist 1', '(Rac)-NMDAR antagonist 1', '2435557-99-4']	413.073889	2.56916	positive	mcebio	pluskal_mce_1D2_D4_id
ASLWPAWFJZFCKF-UHFFFAOYSA-N	ASLWPAWFJZFCKF	O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl	O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl	13674-87-8	"['13674-87-8', 'TDCPP', 'Tris(1,3-dichloro-2-propyl)phosphate', 'TRIS(1,3-DICHLORO-2-PROPYL) PHOSPHATE', 'Fyrol FR 2', 'Tris(1,3-dichloroisopropyl)phosphate', 'tris(1,3-dichloropropan-2-yl) phosphate', 'Emulsion 212', 'Phosphoric Acid Tris(1,3-dichloro-2-propyl) Ester', 'TDCIPP', 'Fyrol FR-2', 'CRP (fireproofing agent)', '2-Propanol, 1,3-dichloro-, phosphate (3:1)', 'PF 38', '1,3-Dichloro-2-propanol phosphate (3:1)', 'Tris(2-chloro-1-(chloromethyl)ethyl) phosphate', 'Tris(1-chloromethyl-2-chloroethyl)phosphate', 'PF 38/3', 'DTXSID9026261', ""2-Propanol, 1,3-dichloro-, 2,2',2''-phosphate"", 'Tris[2-chloro-1-(chloromethyl)ethyl] phosphate', 'B1PRV4G0T0', 'Fosforan troj-(1,3-dwuchloroizopropylowy)', 'CRP', 'Tris-(1,3-dichloro-2-propyl)phosphate', 'DTXCID206261', 'CAS-13674-87-8', 'CCRIS 6284', 'HSDB 4364', ""Tri(beta,beta'-dichloroisopropyl)phosphate"", 'Tris(1,3-dichloro-2-propyl) phosphate, 95%', 'Tris(2-chloro-1-(chloromethyl)ethyl)phosphate', 'EINECS 237-159-2', 'UNII-B1PRV4G0T0', 'BRN 1715458', 'Phosphoric acid tris(1,3-dichloro-2-propyl)ester', 'Fosforan troj-(1,3-dwuchloroizopropylowy) [Polish]', 'Fyrol FR 2,TCPP', 'TDCPP [MI]', 'EC 237-159-2', 'TDCPP, analytical standard', '3-01-00-01473 (Beilstein Handbook Reference)', 'SCHEMBL333198', 'CHEMBL3182032', 'ASLWPAWFJZFCKF-UHFFFAOYSA-N', 'CHEBI:143729', 'Tox21_202166', 'Tox21_300194', 'MFCD00083121', 'AKOS015856734', 'Tris-(1,3-dichloroisopropyl) phosphate Standard 50 microg/mL in Acetonitrile', 'CS-8011', 's12389', 'Tris(1.3-dichloro-2-propyl) phosphate', 'NCGC00247923-01', 'NCGC00247923-02', 'NCGC00254047-01', 'NCGC00259715-01', 'HY-108712', 'FT-0654115', 'NS00010388', 'P0269', ""Tri(.beta.,.beta.'-dichloroisopropyl)phosphate"", 'A807122', 'Tris[2-chloro-1-(chloromethyl)ethyl] phosphate #', 'J-006902', 'Q2454085', 'TRIS(1,3-DICHLORO-2-PROPYL)PHOSPHATE [HSDB]', 'phosphoric acid tris-(2-chloro-1-chloromethyl-ethyl) ester', 'Tris(1,3-dichloro-2-propyl) Phosphate;Tris(1,3-dichloro-2-propyl)phosphate', 'InChI=1/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H', 'Fyrol FR2', '13674-87-8', 'TDCPP', '13674-87-8']"	427.883912	4.682900000000004	missing	mcebio	pluskal_mce_1D2_D4_id
BQEDZLDNNBDKDS-UHFFFAOYSA-N	BQEDZLDNNBDKDS	N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1	N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1	LP-211	"['LP-211', '1052147-86-0', 'N-[(4-cyanophenyl)methyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide', 'NCS2VAH93R', 'CHEMBL522691', 'N-(4-Cyanophenylmethyl)-4-(2-diphenyl)-1-piperazinehexanamide', ""4-(1,1'-Biphenyl)-2-yl-N-((4-cyanophenyl)methyl)-1-piperazinehexanamide"", 'compound 25 [PMID 18800769]', 'UNII-NCS2VAH93R', 'GTPL8436', 'TQP0827', 'DTXSID201029790', 'BCP32536', 'CSB14786', 'EX-A3576', 'BDBM50253281', 'AKOS016340412', 'LP 211; LP211', 'HG-0230', 'CID 25107716', 'HY-111455', 'LP-211, >=98% (HPLC)', 'CS-0040944', 'G14202', 'Q855410', 'LP-211; LP 211; LP2111052147-86-0', '6-[4-(2-Biphenylyl)-1-piperazinyl]-N-(4-cyanobenzyl)hexanamide', ""6-(4-([1,1'-biphenyl]-2-yl)piperazin-1-yl)-N-(4-cyanobenzyl)hexanamide"", ""6-(4-{[1,1'-BIPHENYL]-2-YL}PIPERAZIN-1-YL)-N-[(4-CYANOPHENYL)METHYL]HEXANAMIDE"", 'A16898', 'LP-211', 'LP-211', '1052147-86-0']"	466.273262	4.354030000000004	both	mcebio	pluskal_mce_1D2_D4_id
OBHAYOJCPNWKBL-HNNXBMFYSA-N	OBHAYOJCPNWKBL	CC(Nc1ncnc(N)c1C#N)c1cc2c(c(-c3cn(C)c(=O)cc3)ccc2)c(=O)n1C(C)C	CC(C)n1c([C@H](C)Nc2ncnc(N)c2C#N)cc2c(c(-c3cn(C)c(=O)cc3)ccc2)c1=O	IPI-3063	['IPI-3063', '1425043-73-7', 'IPI3063', '(S)-4-Amino-6-((1-(2-isopropyl-8-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1-oxo-1,2-dihydroisoquinolin-3-yl)ethyl)amino)pyrimidine-5-carbonitrile', '4-amino-6-[[(1S)-1-[8-(1-methyl-6-oxopyridin-3-yl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile', 'SCHEMBL14730040', 'EX-A1936', 's7335', 'AKOS027323944', 'CCG-269289', 'BI166428', 'MS-28306', 'HY-111510', 'CS-0042285', 'G14637', '4-amino-6-{[(1S)-1-[2-isopropyl-8-(1-methyl-6-oxopyridin-3-yl)-1-oxoisoquinolin-3-yl]ethyl]amino}pyrimidine-5-carbonitrile', 'A16800', 'IPI-3063', 'IPI-3063', '1425043-73-7']	455.206973	3.485780000000002	positive	mcebio	pluskal_mce_1D2_D4_id
BYOBCYXURWDEDS-IUCAKERBSA-N	BYOBCYXURWDEDS	NC(C(=O)O)C(OCc1ccccc1)C(=O)O	N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O	DL-TBOA	['DL-TBOA', '205309-81-5', '(3s)-3-(Benzyloxy)-L-Aspartic Acid', 'DL-Threo-Beta-Benzyloxyaspartate', '(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid', 'DL-threo-beta-Benzyloxyaspartic acid', '208706-75-6', 'CHEMBL79140', 'DL-TBOA ammonium', 'C11H13NO5', 'L-threo-benzyloxy aspartate', 'TB1', '(2S,3S)-2-Amino-3-benzyloxy-succinic acid', 'Tocris-1223', 'GTPL4631', 'SCHEMBL7106220', 'DTXSID60415515', 'D,L-THREO-BENZYLOXYASPARTATE', 'BDBM50093753', 'HB0258', 'AKOS030606641', 'NCGC00025054-01', 'BT162587', '(2s,3s)-2-amino-3-benzyloxysuccinic acid', '(2S,3S)-2-amino-3-(benzyloxy)succinic acid', '(2S,3S)-2-amino-3-(benzyloxy)butanedioic acid', 'SR-01000597407', '(2S,3S)-2-amino-3-(phenylmethoxy)butanedioic acid', 'SR-01000597407-1', 'Q12159611', 'TBOA', 'DL-TBOA', 'DL-TBOA', '205309-81-5']	239.079373	0.0135899999999994	both	mcebio	pluskal_mce_1D2_D4_id
AACFPJSJOWQNBN-UHFFFAOYSA-N	AACFPJSJOWQNBN	O=C1NCCCc2c1oc1c2cc(O)cc1	O=C1NCCCc2c1oc1c2cc(O)cc1	521937-07-5	['521937-07-5', 'CID755673', 'CID 755673', 'cid-755673', '7-Hydroxy-2,3,4,5-tetrahydro-1H-benzofuro[2,3-c]azepin-1-one', '2,3,4,5-Tetrahydro-7-hydroxy-1H-benzofuro[2,3-c]azepin-1-one', 'MLS000043346', '7-hydroxy-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-one', '3-Hydroxy-5,6,7,8-tetrahydro-10-oxa-8-aza-benzo[a]azulen-9-one', '7-hydroxy-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-c]azepin-1-one', '7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one', 'SMR000019965', '4-HYDROXY-8-OXA-11-AZATRICYCLO[7.5.0.0(2),?]TETRADECA-1(9),2,4,6-TETRAEN-10-ONE', 'cid_755673', 'SCHEMBL9904268', 'CHEMBL1450770', 'REGID_for_CID_755673', 'BDBM32334', 'CHEBI:92059', 'DTXSID50353851', 'EX-A393', 'HMS2396G19', 'HMS3674C11', 'BCP09660', 'MFCD03828155', 's7188', 'STK776218', 'AKOS021730284', 'CCG-266699', 'CID-755673?', 'NCGC00043555-02', 'NCGC00043555-10', 'AC-32924', 'AS-70969', 'DA-34979', 'HY-12239', 'EU-0082605', 'CID755673, >=98% (HPLC), powder', 'F17394', 'BRD-K03568209-001-07-2', 'Q27163854', 'PKD Inhibitor, CID755673 - CAS 521937-07-5', '7-hydroxy-2,3,4,5-tetrahydrobenzofur[2,3-c]azepin-1-one', '7-hydroxy-2,3,4,5-tetrahydro-[1]benzoxolo[2,3-c]azepin-1-one', '7-oxidanyl-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-one', 'FT-0700323', 'A13804', '521937-07-5', 'CID755673', '521937-07-5']	217.073893	0.8141499999999999	positive	mcebio	pluskal_mce_1D2_D4_id
TWJGQZBSEMDPQP-UHFFFAOYSA-N	TWJGQZBSEMDPQP	COCCOc1nn(-c2ccc(NC(=O)CCl)cc2)c(-c2cc(Cl)c(Cl)cc2)n1	COCCOc1nn(-c2ccc(NC(=O)CCl)cc2)c(-c2cc(Cl)c(Cl)cc2)n1	1047953-91-2	"['1047953-91-2', 'MI 2 MALT1 inhibitor', 'MI-2 (MALT1 inhibitor)', '2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl)phenyl)acetamide', 'MI 2 (MALT1 inhibitor)', 'mi 2', 'MALT1 inhibitor MI-2', 'MALT1(inhibitor MI-2)', 'CHEMBL3183233', ""5'-D(ATGAAAATCAGGGTTAGG)-3', SODIUM SALT"", 'MALT1 inhibitor', '2-chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]acetamide', '2-chloro-N-{4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl]phenyl}acetamide', 'C19H17Cl3N4O3', '2-CHLORO-N-{4-[5-(3,4-DICHLOROPHENYL)-3-(2-METHOXYETHOXY)-1,2,4-TRIAZOL-1-YL]PHENYL}ACETAMIDE', 'MLS006010248', 'MI 2 (MALT1 inhibitor)?', 'SCHEMBL17190826', 'HMS3653O22', 'ABM-3912', 'BCP11666', 'EX-A1747', 'MI 2 MALT1 Inhibitor;  MI 2', 'XRB95391', 'BDBM50133332', 'MFCD19754074', 'AKOS024458375', 'CCG-269292', 'CS-3231', 'NCGC00347285-01', 'NCGC00347285-06', 'BS-14255', 'HY-12276', 'SMR004701324', 'S7429', 'SW220184-1', 'C71193', '2-Chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl]phenylacetamide', 'J3.551.018D', '1047953-91-2', 'MALT1 inhibitor MI-2', '1047953-91-2']"	454.036623	3.0305500000000007	both	mcebio	pluskal_mce_1D2_D4_id
JMGDXIHGWTVBMX-UHFFFAOYSA-N	JMGDXIHGWTVBMX	CC(C)c1ccc(-c2cc(C(N)=O)c(NC3CCC(O)CC3)cc2)cc1	CC(C)c1ccc(-c2cc(C(N)=O)c(NC3CCC(O)CC3)cc2)cc1	Grp94 Inhibitor-1	"['Grp94 Inhibitor-1', '2234897-35-7', ""rel-4-(((1R,4R)-4-hydroxycyclohexyl)amino)-4'-isopropyl-[1,1'-biphenyl]-3-carboxamide"", 'CHEMBL4170630', '2-[(4-hydroxycyclohexyl)amino]-5-(4-propan-2-ylphenyl)benzamide', 'Grp94 inhibitor 54', 'GTPL10118', 'TQR0320', 'BDBM50450705', 'MFCD32067891', 'AKOS037649090', 'BS-16545', 'HY-112910', 'CS-0067933', 'D81197', ""4'-(propan-2-yl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}-[1,1'-biphenyl]-3-carboxamide"", ""4'-isopropyl-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}-[1,1'-biphenyl]-3-carboxamide"", ""4-(((1r,4r)-4-hydroxycyclohexyl)amino)-4'-isopropyl-[1,1'-biphenyl]-3-carboxamide"", 'Grp94 Inhibitor-1', 'Grp94 Inhibitor-1', '2234897-35-7']"	352.215078	3.4212500000000023	positive	mcebio	pluskal_mce_1D2_D5_id
DCOPUUMXTXDBNB-UHFFFAOYSA-N	DCOPUUMXTXDBNB	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	diclofenac	['diclofenac', '15307-86-5', 'Diclofenac acid', 'dichlofenac', 'Diclofenacum', 'Diclophenac', 'Diclofenaco', '2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid', 'ProSorb-D', 'Diclofenac resinate', 'Voltarol', 'Diclofenac free acid', 'Zorovolex', 'Zorvolex', '2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', 'Diclofenamic acid', '2-(2,6-Dichloroanilino)phenylacetic Acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid', 'CHEBI:47381', 'HSDB 7234', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-', 'EINECS 239-348-5', 'Solaraze', 'UNII-144O8QL0L1', 'BRN 2146636', 'Voltaren-XR', 'ACETIC ACID, (o-(2,6-DICHLOROANILINO)PHENYL)-', '144O8QL0L1', 'LAS41007', 'LAS-41007', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid', 'CHEMBL139', '{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', '2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID', '[2-(2,6-Dichloroanilino)phenyl]acetic acid', 'DTXSID6022923', 'EC 239-348-5', '15307-86-5 (free)', 'Olfen', '2-[2-(2,6-dichlorophenyl)aminophenyl]ethanoic acid', 'MFCD00056694', 'Dicrofenac', 'Solaraze (TN)', 'DICLOFENAC (MART.)', 'DICLOFENAC [MART.]', '(O-(2,6-DICHLOROANILINO)PHENYL)ACETIC ACID', 'Enfenamic acid; N-Phenethylanthranilic acid; RH 8', '2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid', '(2-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETIC ACID', '2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetic Acid (Diclofenac)', 'Diclofenacum [INN-Latin]', 'Diclofenaco [INN-Spanish]', 'DIF', '(2-(2,6-dichloroanilino)phenyl)acetic acid', 'ACECLOFENAC IMPURITY A (EP IMPURITY)', 'ACECLOFENAC IMPURITY A [EP IMPURITY]', '(2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD)', 'Diclofenac [USAN:INN:BAN]', 'ISV-205', 'Zorvolex (TN)', '57 - Pharmaceuticals', 'Spectrum_000930', 'DICLOFENAC [MI]', 'S17 - Pharmaceuticals', 'DICLOFENAC [INN]', '128402-48-2', 'Diclofenac (USAN/INN)', 'Prestwick0_000594', 'Prestwick1_000594', 'Prestwick2_000594', 'Prestwick3_000594', 'Spectrum2_000991', 'Spectrum3_000385', 'Spectrum4_000506', 'Spectrum5_000867', 'DICLOFENAC [HSDB]', 'DICLOFENAC [USAN]', 'DICLOFENAC [VANDF]', 'Epitope ID:116873', 'AM01 - Analgesic mixture', 'SCHEMBL2799', 'DICLOFENAC [WHO-DD]', 'Lopac0_000441', 'Oprea1_011155', 'BSPBio_000468', 'BSPBio_002169', 'KBioGR_001051', 'KBioGR_002306', 'KBioSS_001410', 'KBioSS_002308', 'MLS006011795', 'BIDD:GT0380', 'DivK1c_000272', 'DivK1c_000402', 'SPBio_001081', 'SPBio_002687', 'BPBio1_000516', 'DTXCID802923', 'GTPL2714', 'DICLOFENAC [ORANGE BOOK]', 'BDBM13066', 'HMS501E04', 'KBio1_000272', 'KBio1_000402', 'KBio2_001410', 'KBio2_002306', 'KBio2_003978', 'KBio2_004874', 'KBio2_006546', 'KBio2_007442', 'KBio3_001389', 'KBio3_002786', 'M01AB05', 'M02AA15', 'S01BC03', '2b17', 'cMAP_000014', 'NINDS_000272', 'NINDS_000402', 'HMS2090C10', 'HMS3886F09', 'BCP09087', 'BCP13860', 's6073', 'AKOS001579542', 'DB00586', 'KS-1258', 'IDI1_000272', 'IDI1_000402', 'NCGC00021125-01', 'NCGC00021125-02', 'NCGC00021125-11', 'AC-27673', 'HY-15036', 'o-(2,6-dichloroanilino)phenylacetic acid', 'SMR001550371', 'SY038623', 'SBI-0051341.P003', 'Diclofenac 1000 microg/mL in Acetonitrile', 'D3748', 'FT-0624731', 'FT-0666643', 'NS00000212', 'UNM000001216103', '[2-(2,6-Dichloroanilino)phenyl]acetic acid #', 'C01690', 'D07816', 'EN300-119509', 'H10425', '[o-(2,6-dichloro-anilino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetic acid', 'AB01275502-01', 'AB01275502_02', '2-(2-(2,6-dichlorophenylamino)phenyl)acetic acid', '2-[(2,6-dichlorophenyl)amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)amino]-phenyl-acetic acid', 'Q244408', '[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)-amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)-amino]-phenyl-acetic acid', '2-[2-(2,6-dichlorophenylamino)phenyl]-acetic acid', 'SR-01000003041-3', '2-[2-(2,6-dichlorophenylamino)-phenyl]-acetic acid', 'BRD-K08252256-236-05-6', 'BRD-K08252256-236-17-1', 'Z57664869', 'F0722-0745', 'Arthrotec', 'STK984493', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid.', '15307-81-0', 'Diclofenac (potassium)', 'Diclofenac potassium', 'Cataflam', 'CGP 45840B', 'Voltfast', 'Cambia', 'Zipsor', 'Potassium diclofenac', 'potassium;2-[2-(2,6-dichloroanilino)phenyl]acetate', 'Diclofenac potassium [USAN:USP]', 'CGP-45840B', 'Diclofenac potassium salt', 'L4D5UA6CB4', 'CHEBI:4508', 'potassium 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetate', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, monopotassium salt', 'Cataflam; Diclofenac potassium; K-fenak; Potassium diclofenac; ProSorb', 'C14H10Cl2KNO2', 'Diclofenac potassium [USAN]', 'UNII-L4D5UA6CB4', 'Cataflam (TN)', 'Potassium (o-(2,6-dichloroanilino)phenyl)acetate', 'Cambia (TN)', 'Zipsor (TN)', 'Diclofenac potassium (USP)', 'SCHEMBL40784', 'CHEMBL1200804', 'DTXSID30165212', 'HMS3656D18', 'DICLOFENAC POTASSIUM [VANDF]', 'DICLOFENAC POTASSIUM [MART.]', 's3062', 'DICLOFENAC POTASSIUM [USP-RS]', 'DICLOFENAC POTASSIUM [WHO-DD]', 'AKOS015889752', 'AKOS015994733', 'DICLOFENAC POTASSIUM SALT [MI]', 'CCG-267848', 'KS-5037', 'AC-18735', 'DICLOFENAC POTASSIUM [ORANGE BOOK]', 'HY-15038', 'DICLOFENAC POTASSIUM [EP MONOGRAPH]', 'DB-043176', 'DICLOFENAC POTASSIUM [USP MONOGRAPH]', 'CS-0003712', 'FT-0603076', 'SW196404-4', 'D00903', 'Q27106401', 'potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate', 'potassium 2-(2-(2,6-dichlorophenylamino)phenyl)acetate', 'POTASSIUM (O-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETATE', '2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt', 'diclofenac', 'Diclofenac (potassium)', '15307-81-0']	295.016684	3.5481700000000016	negative	mcebio	pluskal_mce_1D2_D5_id
HGFOOLONGOBCMP-IBGZPJMESA-N	HGFOOLONGOBCMP	COc1ncc(C(CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1	COc1ncc([C@H](CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1	MK-0429	['MK-0429', '227963-15-7', 'MK-429', 'CHEMBL145085', '1JL033A2D0', '(3S)-3-(6-Methoxy-3-pyridyl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid', 'J1.969.455K', '(3S)-3-(6-methoxypyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid', '(S)-3-(6-methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid', 'Alpha-V Beta-3 Antagonist', 'UNII-1JL033A2D0', 'GTPL9689', 'SCHEMBL2064856', 'DTXSID901347137', 'BDBM50134778', 'MK0429', 'NSC776790', 'compound 6 [PMID:14561098]', 'AKOS040742146', 'NSC-776790', '3-(6-methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro(1,8)naphthyridin-2-yl)propyl)imidazolidin-1-yl)propionic acid', 'HY-15102', 'MS-27891', 'CS-0003761', 'NS00116437', 'Q27252505', 'MK-0429??(L-000845704)', '(S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-propionic acid', '(S)-3-(6-methoxypyridin-3-yl)-3-(2-oxo-3-(3-(1,5,6,7-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid', '3-PYRIDINEPROPANOIC ACID, 6-METHOXY-.BETA.-(2-OXO-3-(3-(5,6,7,8-TETRAHYDRO-1,8-NAPHTHYRIDIN-2-YL)PROPYL)-1-IMIDAZOLIDINYL)-, (.BETA.S)-', '3-Pyridinepropanoic acid, 6-methoxy-beta-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1-imidazolidinyl)-, (betaS)-', '(betaS)-beta-(2-Methoxy-5-pyridyl)-3-[3-(1,2,3,4-tetrahydro-1,8-naphthyridine-7-yl)propyl]-2-oxoimidazolidine-1-propanoic acid', 'L-000845704', 'MK-0429', 'MK-0429', '227963-15-7']	439.221954	1.7223499999999998	both	mcebio	pluskal_mce_1D2_D5_id
XZEFMZCNXDQXOZ-UHFFFAOYSA-N	XZEFMZCNXDQXOZ	CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21	CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NCCO)nc21	212779-48-1	['212779-48-1', 'NG 52', 'compound 52', 'NG-52', '2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE', '2-((6-((3-chlorophenyl)amino)-9-isopropyl-9H-purin-2-yl)amino)ethan-1-ol', 'NG 52 (Compound 52 )', 'CHEMBL311228', '2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol', 'compound 52 [PMID: 9677190]', 'OLP', '2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)ethan-1-ol', 'compound52', '3bpr', 'Compound 52; 2-(2-Hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine', 'GTPL5955', 'NG52', 'SCHEMBL1181087', 'DTXSID80274388', '2,6,9-Trisubstitute purine, 2', 'HMS3229E14', 'BCP15154', 'BDBM50113707', 'HSCI1_000070', 'MFCD02179196', 's6540', 'AKOS026750316', 'CCG-206834', 'CS-1187', 'DB08325', 'NCGC00378928-02', 'AC-35235', 'AS-77220', 'HY-15154', 'NS00069008', 'K00015', 'K00222', 'BRD-K02909970-001-01-9', 'BRD-K02909970-001-02-7', 'Q27076720', '2-(6-(3-chlorophenylamino)-9-isopropyl-9H-purin-2-ylamino)ethanol', '2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol', '2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYLPURIN-2-YL}AMINO)ETHANOL', '2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2-ylamino]-ethanol', '2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(1-methylethyl)-6,9-dihydro-3H-purin-2-yl]amino}ethanol', '212779-48-1', 'NG 52', '212779-48-1']	346.130887	1.6381499999999996	positive	mcebio	pluskal_mce_1D2_D5_id
QLLGKCJUPWYJON-HLTSFMKQSA-N	QLLGKCJUPWYJON	Nc1nc(=O)n(C2C(F)=C(CO)C(O)C2O)cc1	Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1	RX-3117	['RX-3117', '865838-26-2', 'fluorocyclopentenylcytosine', 'Roducitabine', 'RX3117', 'TV-1360', 'Roducitabine [USAN]', 'RX 3117', '0Z4A82I0JO', '4-amino-1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one', '4-Amino-1-((1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl)-2(1H)-pyrimidinone', '4-Amino-1-((1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)pyrimidin-2(1H)-one', '4-Amino-1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl]-2(1H)-pyrimidinone', '4-amino-1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1,2-dihydropyrimidin-2-one', '4-AMINO-1-((1S,4R,5S)-2-FLUORO-4,5-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOPENT-2-EN-1-YL)PYRIMIDIN-2-ONE', '4-amino-1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2(1H)-one', 'fluorocyclopentenyl cytosine', 'fluorocyclopentenyl-cytosine', 'RODUCITABINE [INN]', 'UNII-0Z4A82I0JO', 'SCHEMBL4409591', 'CHEMBL2064455', 'CHEBI:147412', 'QLLGKCJUPWYJON-HLTSFMKQSA-N', 'DTXSID101113297', 'EX-A4776', 'NSC785657', 'WHO 11374', 'AKOS027327327', 'CS-3947', 'NSC-785657', '1-[(1S,4R,5S)-2-Fluoro-3-(hydroxymethyl)-4,5-dihydroxy-2-cyclopentenyl]cytosine', 'NCGC00485875-01', 'NCGC00485875-02', 'AC-35336', 'HY-15228', 'MS-23620', 'A900305', 'S900007480', '2(1H)-PYRIMIDINONE, 4-AMINO-1-((1S,4R,5S)-2-FLUORO-4,5-DIHYDROXY-3-(HYDROXYMETHYL)-2-CYCLOPENTEN-1-YL)-', '4-AMINO-1-((1S,4R,5S)-2-FLUORO-4,5-DIHYDROXY-3-(HYDROXYMETHYL) CYCLOPENT-2-EN-1-YL) PYRIMIDIN-2-ONE', '4-amino-1-((1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)-cyclopent-2-en-1-yl)-pyrimidin-2(1H)-one', 'TV-1360; fluorocyclopentenylcytosine', 'RX-3117', 'RX-3117', '865838-26-2']	257.081184	-1.1628200000000006	positive	mcebio	pluskal_mce_1D2_D5_id
BJFSUDWKXGMUKA-UHFFFAOYSA-N	BJFSUDWKXGMUKA	COc1cc(-c2cn(C)c(=O)c3c2ccnc3)c(OC)cc1CN(C)C	COc1cc(-c2cn(C)c(=O)c3c2ccnc3)c(OC)cc1CN(C)C	BI-9564	['BI-9564', '1883429-22-8', '4-(4-((dimethylamino)methyl)-2,5-dimethoxyphenyl)-2-methyl-2,7-naphthyridin-1(2H)-one', 'CHEMBL3823101', '4-[4-[(Dimethylamino)methyl]-2,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One', 'BI 9564', '4-[4-[(Dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-1,2-dihydro-2,7-naphthyridin-1-one', '4-[4-[(Dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1(2H)-one', '4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one', '4-{4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl}-2-methyl-2,7-naphthyridin-1-one', '4-{4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl}-2-methyl-1,2-dihydro-2,7-naphthyridin-1-one', '5U6', 'GTPL8950', 'SCHEMBL19869872', 'DTXSID501128157', 'BCP17135', 'EX-A1652', 'BDBM50183449', 'BI9564', 's8113', 'AKOS027470219', 'CCG-268067', 'CS-5888', 'AC-36084', 'BP-25349', 'BS-15735', 'DS-001715', 'HY-100352', 'BI-9564, >=97% (HPLC)', 'C73603', 'A930208', 'Q27075224', 'J3.600.898I', 'BI-9564', 'BI-9564', '1883429-22-8']	353.173942	1.7912199999999998	missing	mcebio	pluskal_mce_1D2_D5_id
JPXMTWWFLBLUCD-UHFFFAOYSA-N	JPXMTWWFLBLUCD	COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1	COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1	NITROBLUE TETRAZOLIUM	"['NITROBLUE TETRAZOLIUM', 'Nitroblue tetrazolium ion', 'Nitroblue tetrazolium cation', 'UNII-9GLB9XVS9N', '9GLB9XVS9N', '7695-60-5', 'CHEBI:7586', ""2H-Tetrazolium, 2,2'-(3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(3-(4-nitrophenyl)-5-phenyl-"", 'NCGC00167567-01', 'Blue, Nitrotetrazolium', 'nitro blue tetrazolium(2+)', 'SCHEMBL2424319', 'CHEMBL1185260', 'DTXSID4048309', 'JPXMTWWFLBLUCD-UHFFFAOYSA-N', 'HSCI1_000285', '2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium', 'N-8101', 'Q27107534', ""3,3'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium]"", ""3,3'-(3,3'-Dimethoxy-4,4'-biphenylylene)bis[2-(p-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium]"", '298-83-9', 'Nitro blue tetrazolium chloride', 'Nitrotetrazolium Blue chloride', 'Nitroblue tetrazolium chloride', 'nitro bt', 'Nitro Blue tetrazolium', 'NBT', 'Nitrotetrazolium Blue', 'p-Nitrotetrazolium Blue', 'p-Nitro Blue tetrazolium chloride', 'p-Nitroblue Tetrazolium Chloride', 'MFCD00012159', 'nitro blue tetrazolium dichloride', 'CHEBI:9505', 'Nitroblue tetrazolium dichloride', 'X44P41F7ZK', '2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;dichloride', 'DTXSID6046719', 'Nitro blue tetrazolium chloride monohydrate', 'NSC-27622', ""5,5'-Diphenyl-3,3'-bis(4-nitrophenyl)-2,2'-(3,3'-dimethoxybiphenyl-4,4'-ylene)ditetrazolium dichloride"", 'Nitro tetrazolium BT', 'Tetrazolium nitro BT', 'NBT (dye)', 'Tetrazolium Nitro Blue', 'p-Nitro Blue tetrazolium', 'Nitroblue tetrazolium salt', 'Nitro Blue tetrazolium salt', ""2H-Tetrazolium, 2,2'-(3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(3-(4-nitrophenyl)-5-phenyl-, chloride (1:2)"", ""2H-Tetrazolium, 2,2'-(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis[3-(4-nitrophenyl)-5-phenyl-, dichloride"", 'Nitrotetrazolium Chloride Blue', 'CCRIS 9104', 'EINECS 206-067-4', 'NSC 27622', 'p-Nitro-Blue tetrazolium chloride', ""2H-Tetrazolium, 2,2'-(3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(3-(4-nitrophenyl)-5-phenyl-, dichloride"", 'NBTNBT', 'Nitro blue tetrazolium chloride (NBT)', 'NitroBluetetrazoliumchloride', 'UNII-X44P41F7ZK', 'Nitro Blue Tetrazolium, tablet', 'CHEMBL403063', 'SCHEMBL5837354', 'C40H30Cl2N10O6', 'DTXCID4026719', 'Nitro Blue Tetrazolium (chloride)', 'Tox21_112562', 'HB0526', 'TD8082', 'AKOS015896403', 'AC-7502', 'AM84907', 'GS-3423', 'NBT Vials, for in vitro diagnostic use', 'Nitrotetrazolium Blue chloride, 90.0%', ""2H-Tetrazolium, 3,3'-(3,3'-dimethoxy(1,1'-biphenyl))-4,4'-diyl bis(2-(4-nitrophenyl))-5-phenyl-, dichloride"", ""2H-Tetrazolium, 3,3'-(3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(2-(4-nitrophenyl)-5-phenyl-, dichloride"", ""2H-Tetrazolium, 3,3'-(3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(2-(4-nitrophenyl)-5-phenyl-,dichloride"", 'CAS-298-83-9', 'HY-15925', 'SY021561', 'D0844', 'FT-0653072', 'Nitrotetrazolium Blue chloride, >=88% (T)', 'Nitrotetrazolium Blue chloride, ~98% (TLC)', 'D02003', 'N-8100', 'NBT, 4-Nitro blue tetrazolium chloride, crystals', 'Q906440', 'J-610019', 'p-Nitroblue Tetrazolium Chloride - CAS 298-83-9', 'Nitrotetrazolium Blue chloride, powder, electrophoresis grade', ""2,2'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride"", ""2,2'-Di-p-nitrophenyl-5,5'-diphenyl-(3,3'-dimethoxy)-4,4'-bisphenyleneditetrazolium Chloride"", '2,2?-bis(4-Nitrophenyl)-5,5?-diphenyl-3,3?-(3,3?-dimethoxy-4,4?-diphenylene)ditetrazolium chloride', ""2-{3,3'-dimethoxy-4'-[3-(4-nitrophenyl)-5-phenyl-3H-1,2lambda5,3,4-tetrazol-2-ylium-2-yl]-[1,1'-biphenyl]-4-yl}-3-(4-nitrophenyl)-5-phenyl-3H-1,2lambda5,3,4-tetrazol-2-ylium dichloride"", ""3,3'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride"", ""3,3'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis(2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium) chloride"", ""3,3'-[3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium] dichloride"", ""3,3-(3,3'-DIMETHOXY-(1,1'-BIPHENYL)-4,4'-DYL)BIS(2-(P-NITROPHENYL)-5-PHENYL-2H-TETRAZOLIUM)DICHLORIDE"", 'NITROBLUE TETRAZOLIUM', 'Nitro blue tetrazolium chloride', '298-83-9']"	746.233882	2.6498600000000003	both	mcebio	pluskal_mce_1D2_D5_id
ANWWJORIPQKJFW-DLFZDVPBSA-N	ANWWJORIPQKJFW	CCCCCCCCCCCCCC(=O)NC(COC(=O)CN(C)C)C(OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1	CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1	LCL521	['LCL521', '1226851-11-1', '[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate', 'LCL-521', 'CHEMBL3547315', 'AKOS040733587', 'AT34151', 'HY-103593', 'CS-0028294', '(1R,2R)-1-(4-nitrophenyl)-2-tetradecanamidopropane-1,3-diyl bis(2-(dimethylamino)acetate)', 'LCL521', 'LCL521', '1226851-11-1']	592.3836	4.596080000000004	both	mcebio	pluskal_mce_1D2_D5_id
UJJUKZPBUMCSJZ-BQYQJAHWSA-N	UJJUKZPBUMCSJZ	O=C(C=Cc1nc2ccccc2cc1)c1ccncc1	O=C(/C=C/c1nc2ccccc2cc1)c1ccncc1	PFK-015	['PFK-015', '4382-63-2', 'PFK15', '1-(Pyridin-4-yl)-3-(quinolin-2-yl)prop-2-en-1-one', '(E)-1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one', 'PFK 15', 'PFK015', '(E)-1-(Pyridin-4-yl)-3-(quinolin-2-yl)prop-2-en-1-one', 'CHEMBL3105836', '2314451-67-5', '1-(4-Pyridinyl)-3-(2-quinolinyl)-2-propen-1-one', 'SCHEMBL2702934', 'SCHEMBL16534534', 'PFK 015', 'BCP10875', 'EX-A4218', 'BDBM50445946', 's7289', 'AKOS025287166', 'CCG-267056', 'NCGC00386328-09', 'AC-28651', 'AS-16574', 'HY-12204', 'SW219876-1', 'C75180', 'EN300-1179896', 'EN300-22345725', 'Z1599132979', '(2E)-1-(PYRIDIN-4-YL)-3-(QUINOLIN-2-YL)PROP-2-EN-1-ONE', 'A14287', 'PFK-015', 'PFK-015', '4382-63-2']	260.094963	2.988060000000001	positive	mcebio	pluskal_mce_1D2_D5_id
VVYIXKBHQQSREP-ORIPQNMZSA-N	VVYIXKBHQQSREP	Cc1c(OCc2ccccc2)ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)c1	Cc1c(OCc2ccccc2)ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)c1	SBC-115076	['SBC-115076', '489415-96-5', '(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione', '4-(4-(benzyloxy)-3-methylbenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(pyridin-4-yl)-1,5-dihydro-2H-pyrrol-2-one', '4-[4-(benzyloxy)-3-methylbenzoyl]-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one', 'CHEMBL4225698', 'EX-A2271', 's7976', 'SBC115076', 'STK811854', 'AKOS002191468', 'AKOS016056671', 'CCG-269899', 'CS-5094', 'AC-32926', 'HY-12402', 'MS-29769', 'SBC-115076, >=98% (HPLC)', '4-[4-(BENZYLOXY)-3-METHYLBENZOYL]-3-HYDROXY-1-[3-(4-MORPHOLINYL)PROPYL]-5-(4-PYRIDINYL)-1,5-DIHYDRO-2H-PYRROL-2-ONE', '4-{[4-(benzyloxy)-3-methylphenyl]carbonyl}-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-5-(pyridin-4-yl)-1,5-dihydro-2H-pyrrol-2-one', '4-(4-(benzyloxy)-3-methylbenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(pyridin-4-yl)-1H-pyrrol-2(5H)-one', '2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-4-[3-methyl-4-(phenylmethoxy)benzoyl]-1-[3-(4-morpholinyl)propyl]-5-(4-pyridinyl)-', 'SBC-115076', 'SBC-115076', '489415-96-5']	527.242021	3.431770000000002	both	mcebio	pluskal_mce_1D2_D5_id
LQTYGHZRBUVRMR-UHFFFAOYSA-N	LQTYGHZRBUVRMR	COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cn3c(=O)c(Cl)cnc3cc2)cn1	COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cn3c(=O)c(Cl)cnc3cc2)cn1	PI3K/mTOR Inhibitor-2	['PI3K/mTOR Inhibitor-2', '1848242-58-9', 'CHEMBL4288258', 'N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-methoxypyridin-3-yl]-2,4-difluorobenzenesulfonamide', 'LUN42589', 'N-(5-{3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl}-2-methoxypyridin-3-yl)-2,4-difluorobenzenesulfonamide', 'SCHEMBL17383243', 'EX-A3121', 'BDBM50465278', 'AKOS040734681', 'MS-28903', 'HY-111508', 'CS-0042282', 'G16567', 'N-(5-(3-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-7-yl)-2-methoxypyridin-3-yl)-2,4-difluorobenzenesulfonamide', 'PI3K/mTOR Inhibitor-2', 'PI3K/mTOR Inhibitor-2', '1848242-58-9']	478.03141	2.8521300000000007	both	mcebio	pluskal_mce_1D2_D6_id
USWLOKMMUTWFMD-UHFFFAOYSA-N	USWLOKMMUTWFMD	c1nccc(-c2c(-c3ccncc3)c(-c3ccncc3)c(-c3ccncc3)s2)c1	c1nccc(-c2c(-c3ccncc3)c(-c3ccncc3)c(-c3ccncc3)s2)c1	64048-12-0	"['64048-12-0', 'GANT 58', 'GANT58', '2,3,4,5-tetra(4-pyridyl)thiophene', ""4,4',4'',4'''-(Thiophene-2,3,4,5-tetrayl)tetrapyridine"", '4-(2,4,5-tripyridin-4-ylthiophen-3-yl)pyridine', 'NSC75503', 'NSC 75503', 'NSC-75503', '2,3,4,5-TETRA-(4-PYRIDYL) THIOPHENE', 'MLS000736819', 'CHEMBL472994', '143222-43-9', 'C24H16N4S', '4-(2,4,5-tri(4-pyridinyl)-3-thienyl)pyridine', 'NCIStruc1_001570', 'NCIStruc2_001490', 'GANT-58', 'Hh/Gli Antagonist, GANT58', 'GANT58,NSC75503', 'SCHEMBL15150098', 'CHEBI:94284', 'DTXSID20291438', 'HMS2807J23', 'NCI75503', 'BDBM50249102', 'CCG-36926', 'HB3313', 'MFCD01103196', 'NCGC00013822', 'AKOS024363180', 'CS-0507', 'GANT58, >=98% (HPLC)', '2,3,4,5-tetra-(4-pyridyl)-thiophene', 'NCGC00013822-02', 'NCGC00013822-03', 'NCGC00096932-01', 'AC-36921', 'AS-78051', 'HY-13282', 'NCI60_041654', 'SMR000447043', 'DB-081035', '2,3,4,5-TETRA-(4-PYRIDYL)THIOPHENE', 'E76982', '4-(2,4,5-tripyridin-4-yl-3-thiophenyl)pyridine', 'A914945', 'Hh/Gli Antagonist, GANT58 - CAS 64048-12-0', '2,3,4,5-Tetra(4-pyridyl)thiophene and NSC 75503', '4-(3,4,5-tri(pyridin-4-yl)thiophen-2-yl)pyridine', 'BRD-K64451768-001-01-3', 'Q27166094', ""4,4',4'',4'''-(Thiene-2,3,4,5-tetrayl)tetrapyridine"", '4-[3,4,5-TRIS(PYRIDIN-4-YL)THIOPHEN-2-YL]PYRIDINE', ""Pyridine,4',4'',4'''-(2,3,4,5-thiophenetetrayl)tetrakis-"", ""4,4'',4'''',4''''''-(thiophene-2,3,4,5-tetrayl)tetrapyridine"", ""Pyridine, 4,4',4'',4'''- (2,3,4,5-thiophenetetrayl)tetrakis-"", 'NSC 75503NSC 75503', 'FT-0616990', '64048-12-0', 'GANT 58', '64048-12-0']"	392.109568	4.476020000000003	positive	mcebio	pluskal_mce_1D2_D6_id
BGBVSGSIXIIREO-UHFFFAOYSA-N	BGBVSGSIXIIREO	O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1	O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1	BAVISANT	['BAVISANT', '929622-08-2', 'JNJ-31001074', 'UNII-9827P7LFVH', 'Bavisant [USAN:INN]', '9827P7LFVH', '929622-08-2(free base)', '(4-Cyclopropylpiperazin-1-yl)(4-(morpholin-4-ylmethyl)phenyl)methanone', '(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone', 'Methanone, (4-cyclopropyl-1-piperazinyl)(4-(4-morpholinylmethyl)phenyl)-', '(4-cyclopropylpiperazin-1-yl)(4-(morpholinomethyl)phenyl)methanone', 'CHEMBL3577957', 'Bavisant [USAN]', '(4-Cyclopropylpiperazin-1-yl)[4-(morpholin-4-ylmethyl)phenyl]methanone', 'Bavisant (USAN/INN)', 'BAVISANT [INN]', 'BAVISANT [WHO-DD]', 'SCHEMBL522603', 'CHEMBL2103862', 'BGBVSGSIXIIREO-UHFFFAOYSA-N', 'DTXSID001026045', 'BDBM50089371', 'BDBM50138125', 'CS-1457', 'DB12299', 'HY-14880', 'TS-10641', 'DB-110687', 'NS00072138', 'D09870', 'A916281', 'Q27272071', '(4-Cyclopropyl-piperazin-1-yl)-(4-morpholin-4-ylmethyl-phenyl) -methanone', '(4-Cyclopropyl-piperazin-1-yl)-(4-morpholin-4-ylmethyl-phenyl)-methanone', '1103522-80-0', 'Bavisant (dihydrochloride hydrate)', 'BAVISANT DIHYDROCHLORIDE', 'Bavisant dihydrochloride hydrate', 'Bavisant dihydrochloride [USAN]', 'UNII-C1H7H5X3RE', 'JNJ-31001074-AAC', 'C1H7H5X3RE', 'Bavisant dihydrochloride (USAN)', 'Bavisant dihydrochloride monohydrate', 'BEN-2001', '(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;hydrate;dihydrochloride', 'Methanone, (4-cyclopropyl-1-piperazinyl)(4-(4-morpholinylmethyl)phenyl)-, hydrochloride, hydrate (1:2:1)', '(4-Cyclopropylpiperazin-1-yl)(4-(morpholin-4-ylmethyl)phenyl)methanone dihydrochloride monohydrate', '(4-Cyclopropylpiperazin-1-yl)[4-(morpholin-4-ylmethyl)phenyl]methanone dihydrochloride monohydrate', 'CHEMBL2105715', 'JNJ31001074AAC', 'HY-14880B', 'CS-1459', '(4-Cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone,hydrate,dihydrochloride', 'MS-27373', 'A15016', 'D09871', 'F84951', 'A906372', 'BAVISANT DIHYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'Q27275059', 'BAVISANT', 'Bavisant (dihydrochloride hydrate)', '1103522-80-0']	329.210327	1.3295799999999998	positive	mcebio	pluskal_mce_1D2_D6_id
BLGWHBSBBJNKJO-UHFFFAOYSA-N	BLGWHBSBBJNKJO	Nc1nc2c(ccc(-c3cn4c(C(=O)N5CCOCC5)cnc4cc3)c2)o1	Nc1nc2c(ccc(-c3cn4c(C(=O)N5CCOCC5)cnc4cc3)c2)o1	Serabelisib	['Serabelisib', '1268454-23-4', 'MLN1117', 'MLN-1117', 'INK1117', 'INK-1117', 'TAK-117', 'AGN-PC-0DB6FL', '(6-(2-aminobenzo[d]oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl)(morpholino)methanone', 'Serabelisib [INN]', '[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-morpholin-4-ylmethanone', 'Methanone, [6-(2-aMino-5-benzoxazolyl)iMidazo[1,2-a]pyridin-3-yl]-4-Morpholinyl-', '43J9Q56T3W', 'MLN 1117', 'Serabelisib(TAK-117,INK1117,MLN1117)', 'C19H17N5O3', '(6-(2-Amino-5-benzoxazolyl)imidazo(1,2-a)pyridin-3-yl)-4-morpholinylmethanone', '[6-(2-amino-5-benzoxazolyl)imidazo[1,2-a]pyridin-3-yl]-4-morpholinyl-methanone', '5-[3-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-6-yl]-1,3-benzoxazol-2-amine', 'Methanone, (6-(2-amino-5-benzoxazolyl)imidazo(1,2-a)pyridin-3-yl)-4-morpholinyl-', 'UNII-43J9Q56T3W', 'SERABELISIB [WHO-DD]', 'GTPL8969', 'CHEMBL3935857', 'SCHEMBL12928418', 'BDBM119531', 'BCP09230', 'EX-A1112', 'INK 1117', 'MLN1117; INK1117', 'MFCD15146372', 'NSC795384', 's8581', 'AKOS030526373', 'MLN1117 (INK1117)', 'CCG-268203', 'CS-5490', 'DB14935', 'NSC-795384', '1428967-74-1', 'AC-33667', 'AS-73722', 'HY-12285', 'INK-1117,MLN-1117,TAK-117', 'US9682141, 54', 'A908397', 'Serabelisib (INK-1117,MLN-1117,TAK-117)', 'US9682141, 529', 'Q27078071', '(6-(2-amino-1,3-benzoxazol-5-yl)imidazo(1,2-a)pyridin-3-yl)(4-morpholinyl)methanone', '[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-morpholino-methanone', 'DB-084944', 'A15529', 'Methanone,[6-(2-aMino-5-benzoxazolyl)iMidazo[1,2-a]pyridin-3-yl]-4-Morpholinyl-', 'MLN1117; INK1117; TAK-117', 'Serabelisib', 'Serabelisib', '1268454-23-4']	363.133139	0.7391300000000003	positive	mcebio	pluskal_mce_1D2_D6_id
YKYOQIXTECBVBB-AWEZNQCLSA-N	YKYOQIXTECBVBB	CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1	CCOC(=O)c1c2[C@@H]3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1	130477-52-0	['130477-52-0', 'L-655708', 'L-655,708', 'CHEMBL52030', 'L4BX842T8C', '9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid, 11,12,13,13a-tetrahydro-7-methoxy-9-oxo-, ethyl ester, (13aS)-', 'MFCD02684528', 'Ethyl (S)-11,12,13,13a-Tetrahydro-7-methoxy-9-oxo-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylate', 'NCGC00025115-02', 'L 655708', '(13aS)-11,12,13,13a-Tetrahydro-7-methoxy-9-oxo-9H-imidazo(1,5-a)pyrrolo(2,1-C)(1,4)benzodiazepine-1-carboxylic acid ethyl ester', '(13aS)-11,12,13,13a-Tetrahydro-7-methoxy-9-oxo-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid ethyl ester', '9H-Imidazo(1,5-a)pyrrolo(2,1-C)(1,4)benzodiazepine-1-carboxylic acid, 11,12,13,13a-tetrahydro-7-methoxy-9-oxo-, ethyl ester, (13aS)-', 'ethyl (13aS)-7-methoxy-9-oxo-11,12,13,13a-tetrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylate', 'ethyl (7~{S})-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate', 'MSD', 'Lopac0_000700', 'UNII-L4BX842T8C', 'SCHEMBL5533646', 'YKYOQIXTECBVBB-AWEZNQCLSA-N', 'DTXSID901017625', 'HMS3262K21', 'HMS3412G18', 'HMS3676G18', 'Tox21_500700', 'BDBM50067424', 'AKOS024456530', 'CCG-204785', 'CS-4943', 'FG-8094', 'LP00700', 'SDCCGSBI-0050678.P002', 'NCGC00025115-03', 'NCGC00025115-04', 'NCGC00261385-01', 'HY-14426', 'MS-25212', 'EU-0100700', 'F18509', 'L 9787', 'L-655,708, >=98% (HPLC), powder', 'SR-01000075970', 'SR-01000597405', 'J-005812', 'Q6456072', 'SR-01000075970-1', 'SR-01000597405-1', 'BRD-K13474508-001-01-2', '(S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-triaza-benzo[g]cyclopenta[e]azulene-3-carboxylic acid ethyl ester', '(S)-Ethyl 7-methoxy-9-oxo-11,12,13,13a-tetrahydro-9H-benzo[e]imidazo[5,1-c]pyrrolo[1,2-a][1,4]diazepine-1-carboxylate', '11,12,13,13a-Tetrahydro-7-methoxy-9-oxo-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid, ethyl ester', '9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-triaza-benzo[g]cyclopenta[e]azulene-3-carboxylic acid ethyl ester(MSD)', '9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylicacid,11,12,13,13a-tetrahydro-7-methoxy-9-oxo-,ethyl ester,(13as)-', 'Ethyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate', 'Ethyl(S)-11,12,13,13a-tetrahydro-7-methoxy-9-oxo-9H-imidazo[1,5-a]pyrro-lo[2,1-c][1,4]-benzodiazepine-1-carboxylate', 'QMJ', '130477-52-0', 'L-655708', '130477-52-0']	341.137556	1.5317500000000002	positive	mcebio	pluskal_mce_1D2_D6_id
PSOXOVKYGWBTPB-UHFFFAOYSA-N	PSOXOVKYGWBTPB	Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1	Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cc(S(C)(=O)=O)ccc3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1	GSK2033	"['GSK2033', '1221277-90-2', 'GSK 2033', 'GSK-2033', 'CHEMBL1093266', ""2,4,6-Trimethyl-N-[[3'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]methyl]-N-[[5-(trifluoromethyl)-2-furanyl]methyl]benzenesulfonamide"", '2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide', 'PSOXOVKYGWBTPB-UHFFFAOYSA-N', 'GTPL8690', 'SCHEMBL13280409', 'EX-A6763', 'GSK2033?', 'WYB27790', 'BDBM50415816', 'AKOS027470261', 'NCGC00386762-01', 'AC-36982', 'MS-30529', 'GSK2033, >=98% (HPLC)', 'HY-108688', 'CS-0029828', 'E99058', 'Q27077880', ""2,4,6-trimethyl-N-((3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)-N-((5-(trifluoromethyl)furan-2-yl)methyl)benzenesulfonamide"", ""2,4,6-trimethyl-N-((3'-(methylsulfonyl)biphenyl-4-yl)methyl)-N-((5-(trifluoromethyl)furan-2-yl)methyl)benzenesulfonamide"", 'GSK2033', 'GSK2033', '1221277-90-2']"	591.1361	5.760960000000006	negative	mcebio	pluskal_mce_1D2_D6_id
WPTTVJLTNAWYAO-KPOXMGGZSA-N	WPTTVJLTNAWYAO	COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2	COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	Bardoxolone methyl	['Bardoxolone methyl', '218600-53-4', 'CDDO-Me', 'CDDO methyl ester', 'RTA 402', 'NSC 713200', 'CDDO-Methyl ester', 'RTA-402', 'RTA402', 'NSC713200', 'methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate', 'CEG1Q6OGU1', 'Bardoxolone methyl [USAN]', 'NSC-713200', 'DTXSID5048764', 'TP-155', 'methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate', 'methyl (4aS,6aR,6bS,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate', 'bardoxolone-methyl', '(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-methyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate', 'NCGC00186460-01', 'Bardoxolone (methyl)', 'Bardoxolone methyl ester', '2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic Acid Methyl Ester', 'UNII-CEG1Q6OGU1', 'CDDO-Me, 2', 'methyl 2-cyano-3,12-dioxoolean-1,9-dien-28-oate', 'GTPL3443', 'Bardoxolone methyl (JAN/USAN)', 'BARDOXOLONE METHYL [JAN]', 'CHEMBL1762621', 'DTXCID2028690', 'SCHEMBL12521530', 'C32H43NO4', 'CHEBI:177406', 'WPTTVJLTNAWYAO-KPOXMGGZSA-N', '2-cyano-3,12-dioxoolean-1,9-dien-28-oic acid methyl ester', '2-cyano-3,12-dioxooleana-1,9-dien-28-oic acid methyl ester', 'BDBM217379', 'BARDOXOLONE METHYL [WHO-DD]', 'BCP04660', 'Tox21_113229', 's8078', 'BARDOXOLONE METHYL ESTER [MI]', 'AKOS025401880', 'CCG-269743', 'CS-0598', 'DB05983', 'CDDO Methyl Ester, >=98% (HPLC)', 'AC-26830', 'CSA:218600-53-4;Bardoxolone methyl', 'HY-13324', 'CAS-218600-53-4', 'NS00069711', 'D09585', 'NSC 713200; RTA 402; CDDO Methyl ester', 'A847580', 'Q4860208', '(+)-methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate', '(4aS,6aR,6bS,8aR,12aS,14bS)-Methyl 11-cyano-2,2,6a,6b,9,9,12a-he', 'Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester', 'MFCD11983137', 'RTA 402; NSC 713200; CDDO Methyl ester', 'Bardoxolone methyl', 'Bardoxolone methyl', '218600-53-4']	505.319209	6.378980000000007	positive	mcebio	pluskal_mce_1D2_D6_id
RPYWXZCFYPVCNQ-RVDMUPIBSA-N	RPYWXZCFYPVCNQ	COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1	COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1	Gts-21	"['Gts-21', '148372-04-7', '3-(2,4-dimethoxybenzylidene)anabaseine', 'DMXB-A', 'Dimethoxybenzylidene anabaseine', '3-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine', '8S399XDN2K', 'CHEMBL134713', ""3-(2,4-Dimethoxybenzylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine"", ""(e)-3-(2,4-dimethoxybenzylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine"", 'DMBX-A', ""(3e)-3-[(2,4-Dimethoxyphenyl)methylidene]-3,4,5,6-Tetrahydro-2,3'-Bipyridine"", 'DMXB-Anabaseine', 'UNII-8S399XDN2K', '2,4-Dimethoxybenzylidene anabaseine', '2wnj', '3 (2,4 dimethoxybenzylidene)anabaseine', ""2,3'-Bipyridine, 3-[(2,4-dimethoxyphenyl)methylene]-3,4,5,6-tetrahydro-, hydrochloride (1:2), (3E)-"", 'GTS21', 'SCHEMBL316745', 'SCHEMBL316746', 'BDBM86543', 'GTPL11384', 'CHEBI:188219', 'DTXSID701027513', 'EX-A5523', 'BDBM50061564', 'STL441849', 'AKOS005146470', 'DB05708', 'NSC_122225', 'AS-76722', '3-[(2,4-dimethoxy)benzylidene]-anabaseine', '3-2,4 DIMETHOXBENZYLIDENE ANABASEINE', 'CAS_156223-05-1', 'NS00068065', 'C19905', 'Q5514756', ""(3E)-3-(2,4-dimethoxybenzylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine"", '3-(3-(2,4-dimethoxybenzylidene)-3,4,5,6-tetrahydropyridin-2-yl)pyridine', ""(3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRAHYDRO-2,3''-BIPYRIDINE"", ""2,3'-Bipyridine, 3-((2,4-dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-, (3E)-"", '3-[(3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-5,6-DIHYDRO-4H-PYRIDIN-2-YL]PYRIDINE', ""3-[1-(2,4-Dimethoxy-phenyl)-meth-(E)-ylidene]-3,4,5,6-tetrahydro-[2,3'']bipyridinyl"", 'GTS-21 dihydrochloride', 'A15950', ""3,4,5,6-Tetrahydro-3-(2,4-dimethoxybenzylidene)-2,3'-bipyridine"", ""3-[(E)-(2,4-Dimethoxyphenyl)methylene]-3,4,5,6-tetrahydro-2,3'-bipyridine"", '156223-05-1', 'GTS-21 (dihydrochloride)', 'GTS 21 dihydrochloride', 'DMXBA', '3-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride', 'DMBX-anabaseine', ""(E)-3-(2,4-Dimethoxybenzylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine dihydrochloride"", ""3-(2,4-Dimethoxybenzylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine dihydrochloride"", '156743-66-7', 'DMXB-A;DMBX-anabaseine', 'GTS-21 2HCl', 'Gts 21', 'DMXB', 'SCHEMBL2561893', 'SCHEMBL12274790', 'EX-A5724', 'HY-14564A', 'AKOS037515500', 'CS-5486', ""(E)-3-((2,4-Dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-2,3'-bipyridine dihydrochloride"", ""2,3'-Bipyridine, 3-((2,4-dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-, dihydrochloride, (E)-"", 'AC-31954', 'GTS-21, >=97% (HPLC)', '3-(2,4-Dimethoxybenzylidene)anabaseine dihydrochloride', '3-(2,4-Dimethoxybenzylidene)-anabaseine dihydrochloride', '3-(3-(2,4-dimethoxybenzyl)-3,4,5,6-tetrahydropyridin-2-yl)pyridine dihydrochloride', '(E)-3-(3-(2,4-Dimethoxybenzylidene)-3,4,5,6-tetrahydropyridin-2-yl)pyridine dihydrochloride', 'DMXB-A; DMBX-anabaseine', 'Gts-21', 'GTS-21 (dihydrochloride)', '156223-05-1']"	308.152478	2.731060000000001	positive	mcebio	pluskal_mce_1D2_D6_id
PXZXYRKDDXKDTK-UHFFFAOYSA-N	PXZXYRKDDXKDTK	c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1	c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1	MSX-122	"['MSX-122', '897657-95-3', 'MSX122', 'MSX 122', ""N,N'-(1,4-phenylenebis(methylene))bis(pyrimidin-2-amine)"", 'N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine', '69D634Q702', 'UNII-69D634Q702', 'CHEMBL3545330', 'MSX 122 [WHO-DD]', 'SCHEMBL10054965', 'EX-A784', 'BDBM194510', 'WZ-40', 'BCP16282', 'XKB65795', 'MFCD18803971', 'AKOS030526974', 'CS-5333', 'DB12715', 'SB19805', 'AC-35317', 'HY-13696', 'MS-24180', 'FT-0699836', 'S6617', 'US9205085, MSX- 122', 'A861074', 'J-690384', 'Q27264343', 'DB-109866', ""N,N'-[1,4-Phenylenebis(methylene)]bis(pyrimidine-2-amine)"", 'MSX-122', 'MSX-122', '897657-95-3']"	292.143645	1.6201599999999998	positive	mcebio	pluskal_mce_1D2_D6_id
PDMUGYOXRHVNMO-UHFFFAOYSA-N	PDMUGYOXRHVNMO	OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1	OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1	PF-04217903	['PF-04217903', '956905-27-4', '1159490-85-3', 'PF04217903', '2-(4-(1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol', 'PF 04217903', 'PF-4217903', 'CYJ9ATV1IJ', 'Met tyrosine kinase inhibitor PF-04217903', 'CHEMBL2001019', '956905-27-4 (free base)', '2-(4-(1-(Quinolin-6-ylmethyl)-1H-(1,2,3)triazolo(4,5-b)pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol', '2-(4-(1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethan-1-ol', 'PF-04217903 (phenolsulfonate)', '1H-Pyrazole-1-ethanol, 4-(1-(6-quinolinylmethyl)-1H-1,2,3-triazolo(4,5-b)pyrazin-6-yl)', '2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol', '2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL', 'UNII-CYJ9ATV1IJ', '3zxz', 'PDMUGYOXRHVNMO-UHFFFAOYSA-N', '2-[4-[1-(Quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl]ethanol', 'Kinome_3829', 'SCHEMBL93550', 'MLS006010959', 'CHEBI:91425', 'EX-A478', 'DTXSID401026097', 'HMS3244G11', 'HMS3244G12', 'HMS3244H11', 'HMS3295M07', 'HMS3654I19', 'AMY23856', 'BCP01847', 'BDBM50396934', 'MFCD12407410', 'NSC763931', 'NSC800845', 's1094', 'AKOS026750596', 'CCG-264818', 'CS-0147', 'DB12848', 'NSC-763931', 'NSC-800845', 'SB19372', '2-[4-(3-Quinolin-6-ylmethyl-3H-[1,2,3]triazolo[4,5-b]pyrazin-5-yl)-pyrazol-1-yl]-ethanol', 'NCGC00263161-01', 'NCGC00263161-03', 'NCGC00263161-11', 'NCGC00263161-15', '2-(4-(3-(quinolin-6-ylmethyl)-3H-[1,2,3]triazolo[4,5-b]pyrazin-5-yl)-1H-pyrazol-1-yl)ethanol', 'AC-35476', 'AS-16216', 'HY-12017', 'SMR004702763', 'FT-0700423', 'NS00072533', 'SW218126-2', 'A858951', 'J-505841', 'BRD-K73319509-001-01-5', 'PF-04217903,PF-4217903', 'Q27163274', '2-(4-(1-(isoquinolin-7-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol', 'KRW', '2-{4-[1-(6-Quinolinylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-y l]-1H-pyrazol-1-yl}ethanol', 'EC-000.2351', '956906-93-7', 'PF-04217903 (methanesulfonate)', 'PF-04217903 methanesulfonate', 'PF-04217903 mesylate', 'PF 04217903 Mesylate', 'PF-04217903.MsOH', 'CHEMBL2170804', '956906-93-7 (mesylate)', '149X53W31J', '1H-Pyrazole-1-ethanol, 4-(1-(6-quinolinylmethyl)-1H-1,2,3-triazolo(4,5-b)pyrazin-6-yl)-, methanesulfonate (1:1)', '2-(4-(1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol mesylate', 'methanesulfonic acid;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol', 'UNII-149X53W31J', 'PF04217903 mesylate', 'SCHEMBL2571581', 'DTXSID80647715', 'BCP02230', 'HY-12017A', 'AKOS024458049', 'CS-0845', '2-(4-(1-(Quinolin-6-ylmethyl)-1H-(1,2,3)triazolo(4,5-b)pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol methanesulfonate (1:1)', '2-(4-(1-(Quinolin-6-ylmethyl)-1h-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1h-pyrazol-1-yl)ethanol methanesulfonate', 'AS-74650', 'FT-0673655', 'C77303', 'PF-04217903, >=98% (HPLC)', 'Q27251615', '2-(4-(1-(Quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethan-1-ol methanesulfonate', '2-(4-{1-[(quinolin-6-yl)methyl]-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl}-1H-pyrazol-1-yl)ethan-1-ol; methanesulfonic acid', '4-[1-(6-Quinolinylmethyl)-1H-1,2,3-triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazole-1-ethanol mesylate', 'Methanesulfonic acid--2-(4-{1-[(quinolin-6-yl)methyl]-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl}-1H-pyrazol-1-yl)ethan-1-ol (1/1)', 'PF-04217903', 'PF-04217903 (methanesulfonate)', '956906-93-7']	372.144707	0.3820299999999996	both	mcebio	pluskal_mce_1D2_D6_id
MTQZSJFDXWEENV-XRXFAXGQSA-N	MTQZSJFDXWEENV	c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2	c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2	IMISOPASEM	"['IMISOPASEM', 'U3H7GRQ1AT', 'SCHEMBL25461001', '(4AR,13AR,17AR,21AR)-1,2,3,4,4A,5,6,12,13,13A,14,15,16,17,17A,18,19,20,21,21A-EICOSAHYDRO-11,7-NITRILO-7H-DIBENZO(B,H)(1,4,7,10)TETRAAZACYCLOHEPTADECINE', ""N',N'''-[(Pyridine-2,6-diyl)bismethylene]-[N,N''-ethylenebis(cyclohexane-1beta,2alpha-diamine)]"", '218791-21-0', 'Imisopasem manganese', 'Imisopasem manganese(m40403)', 'SC-72325', 'M40403', 'Q27255475', 'dichloromanganese;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene', 'IMISOPASEM', 'Imisopasem manganese', '218791-21-0']"	357.289246	1.96658	positive	mcebio	pluskal_mce_1D2_D7_id
XNHZXMPLVSJQFK-UHFFFAOYSA-O	XNHZXMPLVSJQFK	Cc1ccc(-c2cc3c(cc2)CCCC(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)=C3)cc1	Cc1ccc(-c2cc3c(cc2)CCCC(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)=C3)cc1	TAK-779 cation	['TAK-779 cation', 'TAK 779 (Chloride)', 'TAK779', 'TAK-779 (Chloride)', '263765-56-6', 'E921/TAK-779', 'UNII-RN3X97C29H', 'RN3X97C29H', 'dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium', 'N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium', 'TAK 779', 'CHEMBL41275', 'N,N-Dimethyl-N-[4-[[[2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl]carbonyl]amino]benzyl]tetrahydro-2H-pyran-4-aminium', 'TAK 779 (*Chloride*)', 'TAK-779 (*Chloride*)', 'TAK779 & CD4 mAb', 'TAK799', 'dimethyl-[[4-[[3-(p-tolyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-tetrahydropyran-4-yl-ammonium', 'TAK-779 & PA14', 'TAK-279 & PRO 140', 'GTPL783', 'SCHEMBL1161322', 'CHEMBL1178786', 'DTXSID20180974', 'BDBM50088301', 'NCGC00487399-01', 'N,N-Dimethyl-N-[4-[[[2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl]carbonyl]amino]benzyl]tetrahydro-2H-pyran-4-aminium & Monoclonal antibody directed against CD4 receptor', 'N,N-Dimethyl-N-[4-[[[2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl]carbonyl]amino]benzyl]tetrahydro-2H-pyran-4-aminium & PRO 140 (Anti-CCR5 monoclonal antibody)', 'N,N-Dimethyl-N-[4-[[[2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl]carbonyl]amino]benzyl]tetrahydro-2H-pyran-4-aminium PRO 140 (Anti-CCR5 monoclonal antibody)', 'L001057', 'Q27088930', '(E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-benzo[7]annulene-8-carboxamido)benzyl)tetrahydro-2H-pyran-4-aminium chloride', '(TAK779)Dimethyl-(tetrahydro-pyran-4-yl)-{4-[(3-p-tolyl-8,9-dihydro-7H-benzocycloheptene-6-carbonyl)-amino]-benzyl}-ammonium; chloride', '2H-PYRAN-4-AMINIUM, N-((4-(((6,7-DIHYDRO-2-(4-METHYLPHENYL)-5H-BENZOCYCLOHEPTEN-8-YL)CARBONYL)AMINO)PHENYL)METHYL)TETRAHYDRO-N,N-DIMETHYL-', 'Dimethyl-(tetrahydro-pyran-4-yl)-{4-[(3-p-tolyl-8,9-dihydro-7H-benzocycloheptene-6-carbonyl)-amino]-benzyl}-ammonium; chloride', 'Dimethyl-(tetrahydro-pyran-4-yl)-{4-[(3-p-tolyl-8,9-dihydro-7H-benzocycloheptene-6-carbonyl)-amino]-benzyl}-ammonium; chloride(TAK-779)', 'dimethyl-[[4-[[3-(4-methylphenyl)8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium', 'N-(4-(2-p-tolyl-6,7-dihydro-5H-benzo[7]annulene-8-carboxamido)benzyl)-N,N-dimethyl-tetrahydro-2H-pyran-4-aminium chloride', '229005-80-5', 'TAK-779', 'Takeda 779', 'TAK 799', 'BQW1Y9KIIP', 'N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride', 'dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride', 'UNII-BQW1Y9KIIP', 'SCHEMBL48548', 'TAK-799', 'HMS3748I15', 'BCP28073', 'EX-A1924', 'CID 183789', 'CS-2026', '2H-Oyran-4-aminium, N-((4-(((6,7-dihydro-2-(4-methylphenyl)-5H-benzocyclohepten-8-yl)carbonyl)amino)phenyl)methyl)tetrahydro-N,N-dimethyl-', '2H-Pyran-4-aminium, N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-, chloride', 'AC-31369', 'HY-13406', 'MS-29824', 'E-921', 'F84995', 'A902972', 'TAK 779; TAK779;Takeda 779;Takeda-779;Takeda779', '2H-PyraN,N-dimethyl-N-(4-(2-(p-tolyl)-6,7-dihydro-5H-benzo[7]annulene-8-carboxamido)benzyl)tetrahydro-2H-pyran-4-aminium chloride', 'N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)-N-(4-tetrahydropyranyl)-ammonium chloride', 'N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)-N-(4-tetrahydropyranyl)ammonium chloride', 'N,N-Dimethyl-N-(4-(2-(p-tolyl)-6,7-dihydro-5H-benzo[7]annulene-8-carboxamido)benzyl)tetrahydro-2H-pyran-4-aminium chloride', 'TAK-779 cation', 'TAK-779', '229005-80-5']	495.300605	5.796350000000006	positive	mcebio	pluskal_mce_1D2_D7_id
FJHBVJOVLFPMQE-QFIPXVFZSA-N	FJHBVJOVLFPMQE	CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(O)cc2	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(O)cc2	7-Ethyl-10-hydroxycamptothecin	"['7-Ethyl-10-hydroxycamptothecin', '86639-52-3', 'SN-38', 'SN 38 lactone', 'SN 38', '7-Ethyl-10-hydroxy-camptothecin', ""(S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", '10-Hydroxy-7-ethylcamptothecin', 'SN38', '7-Ethyl-10-hydroxy-20(S)-camptothecin', 'NK 012', 'NK-012', 'NK012', 'CHEBI:8988', '113015-38-6', 'IT-141', 'NSC673596', '0H43101T0J', '(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione', ""(4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'CAMPTOTHECIN, 7-ETHYL-10-HYDROXY-', ""(4S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", '7-ethyl-10-hydroxy-20(s)-campthothecin', 'LE-SN38', 'Captothecin, 7-ethyl-10-hydroxy-', 'MFCD00871873', 'UNII-0H43101T0J', 'C22H20N2O5', '110714-48-2', ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 4,11-DIETHYL-4,9-DIHYDROXY-, (4S)-"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4,9-dihydroxy-, (4S)-"", 'AvaChem1025', '(+)-7-ETHYL-10-HYDROXYCAMPTOTHECIN', 'diethyl(dihydroxy)[?]dione', 'SN 38- Bio-X', 'SCHEMBL34018', 'GTPL6925', 'SN 38 [WHO-DD]', 'DTXSID4040399', '10-hydroxy-7-ethyl camptothecin', '10-hydroxy-7-ethyl-camptothecin', 'EX-A989', 'HMS3413B12', 'HMS3652P12', 'HMS3677B12', 'BCP01386', '7-Ethyl-10-hydroxy-20(S)-CPT', 'BDBM50418088', 's4908', 'AKOS015920433', 'AC-1357', 'BCP9000200', 'CCG-264764', 'CS-1579', 'DB05482', 'NSC-673596', 'SN-38(NK-012)?', 'NCGC00167831-01', 'NCGC00167831-05', 'AS-13533', 'BE164132', 'BP-24513', 'HY-13704', 'NCI60_026056', '7-Ethyl-10-hydroxy-20-(S)-camptothecine', 'E0748', 'NS00069821', 'SW219948-1', 'S-(+)-7-ETHYL-10-HYDROXYCAMPOTHECIN', 'EN300-122379', 'A857464', 'Q-100871', 'Q1750127', '7-Ethyl-10-hydroxycamptothecin, >=98% (HPLC), powder', 'Z1541759909', '(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione', '(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione', ""(4S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)dione, AldrichCPR"", ""(4S)-4,9-Dihydroxy-4,11-diethyl-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione;SN-38"", '(S)-4,11-Diethyl-4,9-di-OH-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', ""1H-Pyrano[3',7]indolizino[1,2-b]quinoline- 3,14(4H,12H)-dione, 4,11-diethyl-4,9-dihydroxy-, (4S)-"", ""7-Ethyl-10-hydroxycamptothecin ((S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione)"", ""H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4,9-dihydroxy-, (S)-"", 'RS4', 'SN-38(NK-012)', ""(4S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)dione"", '7-Ethyl-10-hydroxycamptothecin', 'SN-38', '86639-52-3']"	392.137222	1.7577999999999996	both	mcebio	pluskal_mce_1D2_D7_id
FVFVVRPJERUECT-UHFFFAOYSA-N	FVFVVRPJERUECT	Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1	Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1	400611-95-2	['400611-95-2', '4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE', '4-((6-Aminopyrimidin-4-yl)amino)benzenesulfonamide', '4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide', 'CHEMBL265964', '1jsv', 'U55', 'SCHEMBL1395316', 'HMS2043P03', 'BDBM50503351', 'HSCI1_000197', 'DB03307', 'SB60232', 'PD007101', 'NS00068276', 'BRD-K71860425-001-01-1', 'Q27094236', 'PNU-112455A', '21886-12-4', 'PNU112455A (hydrochloride)', '4-((6-Aminopyrimidin-4-yl)amino)benzenesulfonamide hydrochloride', 'PNU112455A hydrochloride', 'PNU 112455A hydrochloride', 'PNU112455A', 'N4-(6-AMINOPYRIMIDIN-4-YL)-SULFANILAMIDE HCL', 'cdk2/5 inhibitor', '4-[(6-Amino-4-pyrimidinyl)amino]-benzenesulfonamide hydrochloride', '4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide hydrochloride', 'PNU 112455A', 'DTXSID30944483', 'BCP32610', 'WAA88612', 'MFCD00023272', 'NSC135258', 'AKOS024323356', 'NSC-135258', 'SB58286', 'BP-13200', 'BS-16639', 'DS-005194', 'HY-112468', 'CS-0046095', 'PNU112455A, >=98% (HPLC)', 'D83492', 'J-014331', '4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide;hydrochloride', 'PNU 112455A HCl;PNU 112455A hydrochloride;PNU-112455A hydrochloride', '4-[(6-Aminopyrimidin-4-yl)amino]benzene-1-sulfonamide--hydrogen chloride (1/1)', '400611-95-2', 'PNU112455A (hydrochloride)', '21886-12-4']	265.063346	-0.8000399999999994	both	mcebio	pluskal_mce_1D2_D7_id
DQXORJHBZHLLTE-SANMLTNESA-N	DQXORJHBZHLLTE	CC(C)(C)NS(=O)(=O)c1c2cccc(NC(=O)C(Cc3ccccc3)NC(=O)C3CCCCC3)c2ccc1	CC(C)(C)NS(=O)(=O)c1c2cccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCC3)c2ccc1	MF-094	['MF-094', '2241025-68-1', 'N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide', 'CHEMBL4529848', 'SCHEMBL21878701', 'BDBM489704', 'AKOS040733726', 'MS-29899', 'US10968172, ID # 4c', 'HY-112438', 'CS-0046060', 'G16578', 'EN300-6489946', '(2S)-N-[5-(tert-butylsulfamoyl)naphthalen-1-yl]-2-(cyclohexylformamido)-3-phenylpropanamide', '(S)-N-(1-((5-(N-(tert- butyl)sulfamoyl)naphthalen-1- yl)amino)-1-oxo-3-phenylpropan- 2-yl)cyclohexanecarboxamide', 'MF-094', 'MF-094', '2241025-68-1']	535.250478	4.191150000000003	both	mcebio	pluskal_mce_1D2_D7_id
GGOFGCMPKAWHEZ-UHFFFAOYSA-N	GGOFGCMPKAWHEZ	Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1	Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1	UCT943	['UCT943', '1450666-80-4', '[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone', 'CHEMBL4798032', '393V9PB5QE', 'SCHEMBL15201392', 'GTPL10093', 'UCT-943', 'GGOFGCMPKAWHEZ-UHFFFAOYSA-N', 'GLXC-26023', 'BDBM50558663', 'AKOS040740486', 'MS-27548', 'HY-112435', 'CS-0046056', 'F82220', '(4-(5-Amino-6-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)phenyl)(piperazin-1-yl)methanone', '5-[4-(piperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-2-amine', '(4-(5-AMINO-6-(4-(TRIFLUOROMETHYL)PHENYL)-2-PYRAZINYL)PHENYL)-1-PIPERAZINYLMETHANONE', 'METHANONE, (4-(5-AMINO-6-(4-(TRIFLUOROMETHYL)PHENYL)-2-PYRAZINYL)PHENYL)-1-PIPERAZINYL-', 'J3.556.398I', '[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-yl]phenyl](piperazine-1-yl)methanone', 'UCT943', 'UCT943', '1450666-80-4']	427.161995	2.2069300000000007	positive	mcebio	pluskal_mce_1D2_D7_id
GEYBDXYFLCDBPT-RHGDXGROSA-N	GEYBDXYFLCDBPT	CC(CCC(=O)O)C1CCC2C3CCC4CC(OC(=O)C(CC(=O)O)NC(=O)CCC(N)C(=O)O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	GSTO-IN-2	['GSTO-IN-2', '1202710-57-3', 'AKOS040733333', 'HY-112534', 'CS-0046325', 'G16386', '3alpha-[(L-gammaGlu-L-Asp-)Oxy]-5beta-cholanic acid', 'GSTO-IN-2', 'GSTO-IN-2', '1202710-57-3']	620.367281	4.2096000000000044	both	mcebio	pluskal_mce_1D2_D7_id
ATQAGKAMBISZQM-HNNXBMFYSA-N	ATQAGKAMBISZQM	O=C(NC1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1	O=C(N[C@H]1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1	GSK3145095	['GSK3145095', '1622849-43-7', 'UNII-B4D3WPS7JY', 'B4D3WPS7JY', 'GSK-3145095', '5-benzyl-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide', 'CHEMBL4452233', '(S)-5-Benzyl-N-(7,9-difluoro-2-oxo-2,3,4,5-tetrahydro-1hbenzo(b)azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (7,7-dimethyl-2- oxobicyclo(2.2.1)heptan-1-yl)', 'SCHEMBL17312826', 'SCHEMBL25294190', 'SCHEMBL25798915', 'GTPL12245', 'BCP31015', 'EX-A3069', 'XPC84943', 'BDBM50502339', 's8845', 'AKOS040741817', 'AT16390', 'compound 6 [PMID: 31223438]', 'AC-36366', 'MS-26701', 'HY-111946', 'CS-0094287', 'GSK-3145095; GSK 3145095', '(S)-5-benzyl-N-(7,9-difluoro-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-4H-1,2,4-triazole-3-carboxamide', 'GSK3145095', 'GSK3145095', '1622849-43-7']	397.135031	1.7575500000000002	both	mcebio	pluskal_mce_1D2_D7_id
WBKCKEHGXNWYMO-UHFFFAOYSA-N	WBKCKEHGXNWYMO	CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1	CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1	GSK-J4	['GSK-J4', '1373423-53-0', 'GSK J4', 'Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate', 'ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate', 'GSK J4 hydrochloride', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanine ethyl ester', 'ethyl 3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoate', 'GSK-J1 Pro-Drug', 'GSKJ4', 'GTPL8979', 'CHEMBL3183531', 'SCHEMBL14931829', 'CHEBI:95077', 'DTXSID201025774', 'BCP08261', 'HB1407', 'HY-15648B', 'MFCD22683852', 'AKOS024458241', 'CS-3986', 'GSK-J4, >=98% (HPLC)', 'SB19351', 'AC-32705', 'AS-78162', 'BG162626', 'Histone Lysine Demethylase Inhibitor VIII', 'EN300-126002', 'A857328', 'J-007003', 'BRD-K98203492-001-01-1', 'Q27077925', 'Z1543021064', 'ethyl 3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propanoate', 'ethyl 3-(6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-ylamino)propanoate', 'ETHYL 3-{[2-(PYRIDIN-2-YL)-6-(1,2,4,5-TETRAHYDRO-3-BENZAZEPIN-3-YL)PYRIMIDIN-4-YL]AMINO}PROPANOATE', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanin e ethyl ester', 'GSK-J4 hydrochloride', 'GSK J4 HCl', '1797983-09-5', 'GSK-J4 HCl', 'GSK-J4 (hydrochloride)', 'ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate;hydrochloride', 'Ethyl N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alaninate hydrochloride', 'GSK-J4hydrochloride', 'EX-A809', 'GSK J4 HCl (GSKJ4 HCl)', 'XWC98309', '1373423-53-0(free base)', 'HY-15648F', 's7070', 'AKOS032945133', 'CCG-269276', 'BS-15618', 'N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanine, ethyl ester, monohydrochloride', 'CS-0066940', 'SW219541-1', 'D84056', 'GSK J4 HCl (1373423-53-0 free base)', 'A919334', 'ethyl 3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propanoate hydrochloride', 'Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate hydrochloride', 'FT-0700444', 'J3.586.394J', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-?-alanine ethyl ester', 'GSK-J4', 'GSK-J4 (hydrochloride)', '1797983-09-5']	417.216475	2.25824	positive	mcebio	pluskal_mce_1D2_D7_id
QXQZJBBLMSBZHP-UHFFFAOYSA-N	QXQZJBBLMSBZHP	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(OCCCC(=O)O)ccc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(OCCCC(=O)O)ccc2)[nH]4)[nH]3)CC1	258843-62-8	['258843-62-8', '4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid', 'SCHEMBL14091141', 'SCHEMBL16552182', 'SCHEMBL23191099', 'DTXSID50477829', 'AKOS030526756', 'CS-1311', 'HY-15623', 'MS-29479', 'PD012544', 'F84926', '4-[3-[6-[6-(4-Methylpiperazino)-1H-benzimidazole-2-yl]-1H-benzimidazole-2-yl]phenoxy]butanoic acid', 'Hoechst 33258 analog', '258843-62-8', 'Hoechst 33258 analog', '258843-62-8']	510.237939	2.3087	both	mcebio	pluskal_mce_1D2_D7_id
FBKMWOJEPMPVTQ-UHFFFAOYSA-N	FBKMWOJEPMPVTQ	NS(=O)(=O)NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO	NS(=O)(=O)NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO	Epacadostat	"['Epacadostat', '1204669-58-8', '1204669-37-3', 'INCB-024360', 'INCB 024360', 'Epacadostat (INCB024360)', 'INCB 24360', 'INCB-24360', ""(Z)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboxamidine"", '71596A9R13', ""N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide"", ""1,2,5-Oxadiazole-3-carboximidamide, 4-((2-((aminosulfonyl)amino)ethyl)amino)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-, (C(Z))-"", '1771804-57-9', ""N'-(3-Bromo-4-fluorophenyl)-N-hydroxy-4-((2-(sulfamoylamino)ethyl)amino)-1,2,5-oxadiazole-3-carboximidamide"", ""N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide"", ""N-(3-Bromo-4-fluoro-phenyl)-N'-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboxamidine"", 'Epacadostat [USAN]', 'Epacadostat(INCB 024360)', 'INCB24360', 'UNII-71596A9R13', 'BBJ', 'EPACADOSTAT [INN]', 'EPACADOSTAT [JAN]', 'Epacadostat [USAN:INN]', 'C11H13BrFN7O4S', 'EPACADOSTAT [WHO-DD]', 'Epacadostat; INCB024360', 'SCHEMBL145945', 'Epacadostat (JAN/USAN/INN)', 'GTPL8221', 'CHEMBL3545369', 'SCHEMBL18823200', 'SCHEMBL19808101', 'SCHEMBL25586672', 'EX-A793', 'FBKMWOJEPMPVTQ-UHFFFAOYSA-N', 'BDBM222999', 'BDBM532497', 'DTXSID201318248', 'BCP10561', 'BCP14546', 'EX-A2870', 'BDBM50126143', 'MFCD29075639', 'NSC785497', 's7910', 'AKOS025395427', 'AKOS025404838', 'AKOS028109764', 'AKOS032947327', 'CCG-269104', 'CS-1496', 'DB11717', 'DS-8916', 'NSC-785497', 'SB19089', 'NCGC00402358-01', 'NCGC00402358-04', 'NCGC00421870-01', 'AC-30226', 'HY-15689', ""N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3- carboxi"", 'SY037049', 'FT-0700426', 'FT-0774676', 'NS00073353', 'US11214554, Compound INCB024360', 'D11049', 'US9320732, 1', 'J-690060', 'Q27077199', '(3E)-3-[(3-bromo-4-fluoroanilino)-nitrosomethylidene]-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole', ""(E)-N-(3-Bromo-4-fluorophenyl)-N'-hydroxy-4-((2-(sulfamoylamino)ethyl)amino)-1,2,5-oxadiazole-3-carboximidamide"", ""(Z)-N'-(3-BROMO-4-FLUOROPHENYL)-N-HYDROXY-4-{[2-(SULFAMOYLAMINO)ETHYL]AMINO}-1,2,5-OXADIAZOLE-3-CARBOXIMIDAMIDE"", '(Z)-N-(3-Bromo-4-fluorophenyl)-N inverted exclamation mark -hydroxy-4-[[2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazole-3-carboxamidine', ""(Z)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-((2-(sulfamoylamino)ethyl)amino)-1,2,5-oxadiazole-3-carboximidamide"", ""(Z)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-(2- (sulfamoylamino)ethylamino)-1,2,5-oxadiazole-3-carboxamidine"", ""(Z)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-(2-(sulfamoylamino)ethylamino)-1,2,5-oxadiazole-3-carboximidamide"", ""1,2,5-OXADIAZOLE-3-CARBOXIMIDAMIDE, 4-((2-((AMINOSULFONYL)AMINO)ETHYL)AMINO)-N'-(3-BROMO-4-FLUOROPHENYL)-N-HYDROXY-"", ""1,2,5-OXADIAZOLE-3-CARBOXIMIDAMIDE, 4-((2-((AMINOSULFONYL)AMINO)ETHYL)AMINO)-N-(3-BROMO-4-FLUOROPHENYL)-N'-HYDROXY-"", ""4-({2-[(Aminosulfonyl)amino]ethyl}amino)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", ""N-(3-Bromo-4-fluorophenyl)-N'-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboxamidine"", 'IDO inhibitor 1', 'DB-119064', 'DS-015825', 'J3.550.621G', '1,2,5-Oxadiazole-3-carboximidamide, 4-[[2-[(aminosulfonyl)amino]ethyl]amino]-N-(3-bromo-4-fluorophenyl)-N-hydroxy-, [C(Z)]-', ""N-(3-Bromo-4-fluorophenyl)-N'-hydroxy-4-[[2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazole-3-carboxamidine"", ""N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3- carboximidamide"", 'Epacadostat', 'Epacadostat', '1204669-58-8']"	436.991713	-0.5826299999999993	both	mcebio	pluskal_mce_1D2_D8_id
RADRIIWGHYFWPP-WEVVVXLNSA-N	RADRIIWGHYFWPP	CN(C)CC=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cnccc4)n3)cc2)c1	CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cnccc4)n3)cc2)c1	JNK-IN-7	['JNK-IN-7', '1408064-71-0', 'JNK inhibitor', '3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide', '3-(4-(Dimethylamino)but-2-enamido)-N-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide', 'Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', '(E)-3-(4-(dimethylamino)but-2-enamido)-N-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide', '3-[4-(dimethylamino)but-2-enamido]-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide', 'JNK-IN-7?', 'CHEMBL3393607', 'SCHEMBL14979768', 'BDBM86632', 'BCP13495', 'EX-A2476', 'MFCD25976765', 'AKOS030526494', 'AKOS037647829', 'CS-1554', 'NCGC00379020-03', 'AS-74943', 'HY-15617', 'A902735', 'JNK-IN-7', 'JNK-IN-7', '1408064-71-0']	493.222623	2.63363	both	mcebio	pluskal_mce_1D2_D8_id
PYPKSBBTQSNXLR-HOTGVXAUSA-N	PYPKSBBTQSNXLR	CCOC(=O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(N)C(=O)OCC	CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC	Glyoxalase I inhibitor free base	['Glyoxalase I inhibitor free base', '174568-92-4', 'Glyoxalase I inhibitor (free base)', 'ethyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)-hydroxycarbamoyl]sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate', 'ZGA56892', 'HY-15167A', 'AKOS030526657', 'CS-5418', 'MS-30382', 'F85351', 'L-gammaGlu-S-[Hydroxy(4-bromophenyl)carbamoyl]-L-Cys-Gly-OHdiethyl', '221174-33-0', 'Glyoxalase I inhibitor', 'ethyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)-hydroxycarbamoyl]sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride', 'L-gamma-Glutamyl-S-[[(4-bromophenyl)hydroxyamino]carbonyl]-L-cysteinylglycine diethyl ester monohydrochloride', 'CS-0683', 'DTXSID80735348', 'HY-15167', 'MS-30725', 'Ethyl (2S)-2-amino-5-({(2R)-3-{[(4-bromophenyl)(hydroxy)carbamoyl]sulfanyl}-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl}amino)-5-oxopentanoate--hydrogen chloride (1/1) (non-preferred name)', 'Glycine, L-|A-glutamyl-S-[[(4-bromophenyl)hydroxyamino]carbonyl]-L-cysteinyl-, diethyl ester, monohydrochloride (9CI)', 'Glyoxalase I inhibitor free base', 'Glyoxalase I inhibitor', '221174-33-0']	576.088947	0.9519900000000012	both	mcebio	pluskal_mce_1D2_D8_id
ISNDTNDJSXYNKT-DVIRKNLQSA-N	ISNDTNDJSXYNKT	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12	Pulchinenoside A	['Pulchinenoside A', '129724-84-1', 'Anemoside A3', 'Anemoside A3 Pulchinenoside A3', '(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid', 'Pulchinenoside A3', '(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid', 'CHEMBL443387', 'DTXSID60471131', 'ISNDTNDJSXYNKT-DVIRKNLQSA-N', 'HY-N0204', 's9271', 'AKOS030573551', 'CCG-270436', 'CS-5692', '(3beta,4alpha)-3-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy]-23-hydroxylup-20(29)-en-28-oic acid', 'MS-31319', 'A888826', '(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid', 'MFCD28127000', '3beta-(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyloxy)-23-hydroxylupa-20(29)-ene-28-oic acid', 'Pulchinenoside A', 'Pulchinenoside A', '129724-84-1']	750.455428	3.3770000000000024	both	mcebio	pluskal_mce_1D2_D8_id
GYLGASXCHFNKHD-UHFFFAOYSA-N	GYLGASXCHFNKHD	COc1cccc(-c2c(O)c(=O)c3ccccc3o2)c1	COc1cccc(-c2c(O)c(=O)c3ccccc3o2)c1	3-HYDROXY-3'-METHOXYFLAVONE	"[""3-HYDROXY-3'-METHOXYFLAVONE"", '76666-32-5', ""3'-methoxyflavonol"", '3-hydroxy-3-methoxyflavone', '3-hydroxy-2-(3-methoxyphenyl)chromen-4-one', '3-hydroxy-2-(3-methoxyphenyl)-4H-chromen-4-one', 'TNP00047', '3-Methoxyflavonol', ""hydroxy-3'-methoxyflavone"", 'CHEMBL272005', 'SCHEMBL4649962', 'DTXSID30350267', 'GYLGASXCHFNKHD-UHFFFAOYSA-N', 'BDA66632', 'HY-N6629', 'MFCD00017730', 'NSC792747', 'AKOS024282381', 'NSC-792747', 'NCGC00017183-01', 'NCGC00017183-02', 'NCGC00142429-01', 'AS-60746', 'PD078569', 'CS-0040250', 'FT-0641599', 'NS00116234', 'E84347', 'Q63408596', '4H-1-Benzopyran-4-one, 3-hydroxy-2-(3-methoxyphenyl)-', ""3-Hydroxy-3'-methoxyflavone, 97%"", 'DB-056105', ""3-HYDROXY-3'-METHOXYFLAVONE"", ""3'-Methoxyflavonol"", '76666-32-5']"	268.073559	2.3408300000000004	positive	mcebio	pluskal_mce_1D2_D8_id
FBMORZZOJSDNRQ-GLQYFDAESA-N	FBMORZZOJSDNRQ	C=C1CCCC2(C)CC3(O)OC(=O)C(C)=C3CC12	C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	Atractylenolide III	['Atractylenolide III', '73030-71-4', 'Codonolactone', 'AtractylenolideIII', '8beta-Hydroxyasterolide', '8-Hydroxyasterolide', 'CHEMBL486961', 'CHEBI:69958', 'MFCD00238543', '(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one', 'Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-,(4aS,8aR,9aS)-', 'HSDB 8108', 'Atractylenolide beta', 'Atractylenolide-III', 'atractylenolide cento', 'Atractylodes japonica', 'SCHEMBL19082784', 'DTXSID50223308', 'FBMORZZOJSDNRQ-GLQYFDAESA-N', 'ICodonolactone;8-Hydroxyasterolide', 'BCP18761', 'HY-N0203', 'BDBM50241945', 's9313', 'AKOS015897171', 'Atractylenolide III, >=98% (HPLC)', 'CCG-266941', 'CS-3671', 'NCGC00385304-01', 'AC-34013', 'AS-77621', 'Naphtho(2,3-b)furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, (4aS,8aR,9aS)-', 'C17887', 'Q-100798', 'Q27138303', 'Z3234884883', '(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one', '(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one', 'aphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, (4aS,8aR,9aS)-', 'Icodonolactone', '8b-Hydroxyasterolide', 'ICodonolactone; 8β-Hydroxyasterolide', 'Atractylenolide III', 'Atractylenolide III', '73030-71-4']	248.141244	2.7047000000000008	missing	mcebio	pluskal_mce_1D2_D8_id
IUKLSMSEHKDIIP-BZMYINFQSA-N	IUKLSMSEHKDIIP	CC1CCC2N(C1)CC1C3CC4C(CC(O)C5CC(O)CCC54C)C3CCC1C2(C)O	C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O	Peimine	['Peimine', '23496-41-5', 'Verticine', 'Wanpeinine A', '107299-20-7', '34QDF8UFSY', 'Cevane-3,6,20-triol, (3beta,5alpha,6alpha)-', '(1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol', 'Wanpeinine-A', '(3S,4aS,5S,6aS,6bS,8aS,9S,9aS,12S,15aS,15bR,16aS,16bR)-9,12,16b-Trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5,9-triol', 'Verticine;Dihydroisoimperialine', 'UNII-34QDF8UFSY', '5,14-Cevanine-3,6,20-triol', 'Peimine,(S)', 'Verticine (Peimine)', 'VERTICINE [MI]', '5.alpha.-Cevane-3.beta.,6.alpha.,20-triol', 'SCHEMBL336637', 'CHEBI:9970', 'Peimine, >=98% (HPLC)', 'Cevane-3,6,20-triol, (3.beta.,5.alpha.,6.alpha.)-', '5alpha,14alpha,22beta-Cevanine-3beta,6alpha,20beta-triol', 'HY-N0212', 'MFCD02259442', 's9281', '6.ALPHA.-DIHYDROISOIMPERIALINE', 'AKOS025311477', 'AC-7969', 'CCG-269025', 'CS-3731', 'BS-16581', '1ST158089', 'NS00114136', 'P2610', '(3beta,5alpha,6alpha)-Cevane-3,6,20-triol', 'Q-100298', 'Q27108541', 'Cevane-3,6,20-triol, (3beta,5alpha,6alpha,22beta)-', 'Cevane-3,6,20-triol, (3beta,5alpha,6alpha,25alpha)-', 'Zhebeinine', 'Dihydroisoimperialine', 'cevane-3,6,20-triol', 'DTXSID70910283', 'Verticine; Dihydroisoimperialine', 'Peimine', 'Peimine', '23496-41-5']	431.339944	3.678100000000004	positive	mcebio	pluskal_mce_1D2_D8_id
JRWCBEOAFGHNNU-UHFFFAOYSA-N	JRWCBEOAFGHNNU	Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1	Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1	JNJ-38877605	['JNJ-38877605', '943540-75-8', 'JNJ38877605', 'JNJ 38877605', '6-(difluoro(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline', '6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline', '15UDG410PN', '6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]-triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline', '1072116-03-0', 'Quinoline, 6-(difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)-', '6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}quinoline', 'UNII-15UDG410PN', '6-[Difluoro[6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline', 'MLS006010960', 'SCHEMBL182199', 'CHEMBL2133806', 'CHEBI:91417', 'DTXSID20677253', 'BDBM163243', 'HMS3244G09', 'HMS3244G10', 'HMS3244H09', 'HMS3295K11', 'HMS3654M04', 'HMS3750I11', 'BCP01812', 'EX-A2081', 'NSC759095', 'NSC800776', 's1114', 'AKOS015896605', 'BCP9000804', 'CCG-264826', 'DB13113', 'NSC-759095', 'NSC-800776', 'SB16606', '6-{difluoro[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}quinoline', 'NCGC00263189-01', 'NCGC00263189-02', 'NCGC00263189-06', 'AC-27418', 'AS-16207', 'BJ165317', 'HY-50683', 'SMR004702764', 'FT-0737555', 'NS00072519', 'SW220206-1', 'A19401', 'C77250', 'JNJ-38877605,JNJ38877605', 'J-518058', 'BRD-K02123250-001-01-8', 'Q27163270', 'US9062045, Comparator No. 1 (JNJ-38877605)', '6-(Difluoro-[6-(1methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-methyl)-quinoline', '6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]-triazolo[4,3-b]pyridazin-3-yl]methyl}quinoline', 'DB-000659', 'JNJ-38877605', 'JNJ-38877605', '943540-75-8']	377.12005	2.08103	both	mcebio	pluskal_mce_1D2_D8_id
BSMNRYCSBFHEMQ-UHFFFAOYSA-N	BSMNRYCSBFHEMQ	Clc1c(Cl)cc(C23CNCC2C3)cc1	Clc1c(Cl)cc(C23CNCC2C3)cc1	66504-40-3	['66504-40-3', '1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane', '1-(3,4-Dichloro-phenyl)-3-aza-bicyclo[3.1.0]hexane', 'DOV-216,303 Free Base', 'CHEMBL528995', 'DOV-216,303 (Free Base)', 'MFCD22381599', 'DOV-216303', 'DOV-216,303', 'SCHEMBL79279', 'SCHEMBL9604846', 'BSMNRYCSBFHEMQ-UHFFFAOYSA-N', 'DOV-2947', 'BDBM50243895', 'HY-18332C', 'AKOS025396236', 'SB10890', 'AS-51627', 'SY244838', 'CS-0052898', 'P13135', 'A867440', 'Q5205904', '1-(3,4-dichlorophenyl)-3-aza-bicyclo[3.1.0]hexane', '(+)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane', 'DOV216303', 'DS-016609', '66504-40-3', 'DOV-216,303 (Free Base)', '66504-40-3']	227.026855	2.799590000000001	positive	mcebio	pluskal_mce_1D2_D8_id
REQQVBGILUTQNN-UHFFFAOYSA-N	REQQVBGILUTQNN	CCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)n2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2n1	CCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)n2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(C)c2n1	Ziritaxestat	['Ziritaxestat', '1628260-79-6', 'GLPG-1690', 'GLPG1690', '2-((2-ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile', 'GLPG-1690(Ziritaxestat)', 'Ziritaxestat [USAN]', 'CHEMBL3828074', 'G451990', 'I02418V13W', 'G-451990', '2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile', '5-Thiazolecarbonitrile, 2-((2-ethyl-6-(4-(2-(3-hydroxy-1-azetidinyl)-2-oxoethyl)-1-piperazinyl)-8-methylimidazo(1,2-a)pyridin-3-yl)methylamino)-4-(4-fluorophenyl)-', 'Ziritaxestatn', '2-[(2-ethyl-6-{4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl}-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile', '2-[[2-Ethyl-8-Methyl-6-[4-[2-(3-Oxidanylazetidin-1-Yl)-2-Oxidanylidene-Ethyl]piperazin-1-Yl]imidazo[1,2-A]pyridin-3-Yl]-Methyl-Amino]-4-(4-Fluorophenyl)-1,3-Thiazole-5-Carbonitrile', '5-Thiazolecarbonitrile, 2-[[2-ethyl-6-[4-[2-(3-hydroxy-1-azetidinyl)-2-oxoethyl]-1-piperazinyl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-', 'Ziritaxestat (USAN/INN)', 'ZIRITAXESTAT [INN]', 'Ziritaxestat (GLPG1690)', 'C30H33FN8O2S', 'GTPL9561', 'SCHEMBL16051264', 'UNII-I02418V13W', 'BCP20895', 'EX-A1646', 'BDBM50187686', 'MFCD31544330', 's8895', 'WHO 11017', 'AKOS032946267', 'CS-7634', 'DB15403', 'SB19736', 'compound 11 [PMID: 28414242]', 'AC-36149', 'HY-101772', 'D11844', 'A902613', 'Q23075652', '2-((2-ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile;GLPG1690', '42-ETHYL-14-FLUORO-83-HYDROXY-3,48-DIMETHYL-7-OXO-3-AZA-4(3,6)-IMIDAZO(1,2-A)PYRIDINA-5(1,4)-PIPERAZINA-2(4,2)-(1,3)THIAZOLA-8(1)-AZETIDINA-1(1)-BENZENAOCTAPHANE-25-CARBONITRILE', 'J3.652.431F', 'Ziritaxestat', 'Ziritaxestat', '1628260-79-6']	588.243122	1.5322099999999998	positive	mcebio	pluskal_mce_1D2_D9_id
YWZIODCWLMCMMW-UHFFFAOYSA-N	YWZIODCWLMCMMW	Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	146204-42-4	['146204-42-4', 'BM212', 'BM-212', 'BM 212', 'Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl-', 'U9HSU4GZWL', '1-((1,5-Bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methylpiperazine', '1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine', '1-{[1,5-Bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl}-4-methylpiperazine', '1-{[1,5-bis(4-chlorophenyl)-2-methyl-1h-pyrrol-3-yl]methyl}-4-methylpiperazine', 'UNII-U9HSU4GZWL', 'BM212 cpd', 'CHEMBL321077', 'SCHEMBL1452627', 'BCP24821', 'AKOS032944899', 'CS-5953', 'AC-35388', 'BS-15436', 'HY-100725', 'Q27290962', '1,5-di(4-chlorophenyl)-2-methyl-3-(4-methylpiperazin-1-yl)methylpyrrole', '1-[[1,5-bis(4-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]-4-methyl-piperazine', 'MFCD30489752', '146204-42-4', 'BM212', '146204-42-4']	413.142553	4.827470000000004	positive	mcebio	pluskal_mce_1D2_D9_id
ORFLZNAGUTZRLQ-ZMBVWFSWSA-N	ORFLZNAGUTZRLQ	CC(C)CC(NC(=O)C(NC(=O)CNC(=O)CN)C(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NCC(=O)O)C(C)C	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C	Larazotide	['Larazotide', '258818-34-7', '258818-34-7 (free base)', '2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid', 'AT-2347', 'glycylglycyl-L-valyl-L-leucyl-L-valyl-L-glutaminyl-L-prolylglycine', 'Larazotide [USAN:INN]', 'UNII-ZN3R5560ZV', 'larazotide-acetate', 'AT 2347', 'Larazotide (USAN/INN)', 'ZN3R5560ZV', 'CHEMBL2105646', 'SCHEMBL23668120', 'DTXSID30180526', 'CHEBI:177799', 'ORFLZNAGUTZRLQ-ZMBVWFSWSA-N', 'AKOS040741937', 'DB05645', 'H-Gly-Gly-Val-Leu-Val-Gln-Pro-Gly-OH', 'HY-106268', 'CS-0025478', 'NS00072884', 'D09351', 'Q27295752', '2-((S)-1-((2S,5S,8S,11S)-17-Amino-2-(3-amino-3-oxopropyl)-8-isobutyl-5,11-diisopropyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecan-1-oyl)pyrrolidine-2-carboxamido)acetic acid', '881851-50-9', 'Larazotide (acetate)', 'Larazotide acetate', 'AT-1001', 'Larazotide acetate [USAN]', 'Larazotide acetate (USAN)', 'acetic acid;2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid', 'UNII-FO8S2IW40N', 'FO8S2IW40N', 'CHEMBL2103815', 'DTXSID401007986', 'CS-8047', 'HY-106268A', 'AT-1001 (LARAZOTIDE ACETATE)', 'BS-44707', 'A16916', 'D09352', 'F77451', 'Q25327025', 'Glycylglycyl-L-valyl-L-leucyl-L-valyl-L-glutaminyl-L-prolylglycine acetate', 'Glycine, glycylglycyl-L-valyl-L-leucyl-L-valyl-L-glutaminyl-L-prolyl-, monoacetate', 'Acetic acid--N-[(1-{N-[14-amino-1,4,7,10,13-pentahydroxy-5-(2-methylpropyl)-2,8-di(propan-2-yl)-3,6,9,12-tetraazatetradeca-3,6,9,12-tetraen-1-ylidene]-5-hydroxy-5-iminonorvalyl}pyrrolidin-2-yl)(hydroxy)methylidene]glycine (1/1)', 'Larazotide', 'Larazotide (acetate)', '881851-50-9']	725.407189	-3.1841000000000017	positive	mcebio	pluskal_mce_1D2_D9_id
XZKIHKMTEMTJQX-UHFFFAOYSA-N	XZKIHKMTEMTJQX	O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1	O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1	4-nitrophenyl phosphate	['4-nitrophenyl phosphate', '330-13-2', '4-Nitrophenyl dihydrogen phosphate', 'p-nitrophenyl phosphate', 'Nitrophenylphosphate', 'Phosphoric acid, mono(4-nitrophenyl) ester', 'p-Nitrophenol phosphate', 'p-Nitrophenyl dihydrogen phosphate', '(4-nitrophenyl) dihydrogen phosphate', 'PNNP', 'p-Nitrophenylphosphate', 'PNPP', 'Phenol, p-nitro-, dihydrogen phosphate', 'Phosphoric acid, mono(p-nitrophenyl) ester', 'p-Nitrophenyl phosphate di(tris) salt', 'NSC 404086', '59NF9TE3BA', 'CHEMBL24231', 'CHEBI:17440', 'NSC-404086', '12778-12-0', 'Phosphoric acid, mono(p-nitrophenyl) ester (8CI)', '4NP', '4-nitrophenylphosphate', 'Phosphoric acid,mono(4-nitrophenyl) ester', '(4-nitrophenoxy)phosphonic acid', 'EINECS 206-353-9', 'para-nitrophenol phosphate', 'Phosphoric acid mono-(4-nitro-phenyl) ester', 'bmse000264', 'MolMap_000060', 'UNII-59NF9TE3BA', 'Phenol, dihydrogen phosphate', '4-nitrophenoxyphosphonic acid', 'SCHEMBL35320', 'BDBM24514', 'DTXSID60861876', 'ALKALINE PHOSPHATASE YELLOW', '4-Nitrophenyl phosphoric acid ester', '4-NITROPHENYL PHOSPHORIC ACID', 'MFCD00067095', 'NSC404086', 'MONO(4-NITROPHENYL) PHOSPHATE', 'AKOS024319000', 'AKOS040753583', 'DB04214', 'Phosphoric acid mono-(4-nitro-phenyl)este', 'PHOSPHORIC ACID, P-NITROPHENYL ESTER', 'NS00068525', 'C03360', 'P-6460', 'Phenol, p-nitro-, dihydrogen phosphate (6CI)', 'Phosphoric acid, para-nitrophenyl ester (6CI)', 'AL-398/40897059', 'Phosphoric acid, mono(4-nitrophenyl) ester (9CI)', 'Q3009340', 'FT-0774718', '(Phosphoric acid 4-nitrophenyl)dianion', '(4-Nitrophenoxy)phosphonic acid dianion', 'Hydroxy(4-nitrophenoxy)phosphinic acidanion', '4264-83-9', '4-nitrophenyl phosphate', 'PNPP', '4264-83-9']	218.993274	0.2232799999999998	missing	mcebio	pluskal_mce_1D2_D9_id
LUFAORPFSVMJIW-ZRJUGLEFSA-N	LUFAORPFSVMJIW	COc1cc2c(cc1)C1CCC3(C)C(NCCCCCCN4C(=O)C=CC4=O)CCC3C1CC2	COc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@@H](NCCCCCCN4C(=O)C=CC4=O)CC[C@H]3[C@@H]1CC2	112648-68-7	['112648-68-7', 'U-73122', 'U73122', 'U 73122', '1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione', 'U-73,122', 'U-73122 hydrate', 'CHEMBL1256678', 'CHEBI:90690', '1-[6-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione', '1-[6-[[(17beta)-3-Methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]-1H-pyrrole-2,5-dione', '1-(6-(((8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione', '1-[6-[((17beta)-3-Methoxyestra-1,3,5[10]-trien-17-yl)amino]hexyl]-1H-pyrrole-2,5-dione', 'MolMap_000051', '1-(6-((17-3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione', 'LUFAORPFSVMJIW-ZRJUGLEFSA-N', '1-(6-{[(1S,3AS,3BR,9BS,11AS)-7-METHOXY-11A-METHYL-1H,2H,3H,3AH,3BH,4H,5H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-1-YL]AMINO}HEXYL)PYRROLE-2,5-DIONE', '1H-Pyrrole-2,5-dione, 1-(6-(((17beta)-3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-', 'BSPBio_001222', 'SCHEMBL676619', 'GTPL5283', 'DTXSID3036739', 'EX-A677', 'Bio1_000364', 'Bio1_000853', 'Bio1_001342', 'HMS3403N03', 'HMS3649C14', 'BDBM50446424', 'MFCD00893825', 'MFCD12910450', 's8011', 'AKOS024456502', 'NCGC00025091-03', 'NCGC00179254-01', 'AC-32913', 'AS-73949', 'HY-13419', 'SR-01000597394', 'SR-01000946598', 'SR-01000597394-1', 'SR-01000946598-1', 'Q27089044', 'U-73122 - CAS 112648-68-7', '1-(6-{[(17beta)-3-methoxyestra-1(10),2,4-trien-17-yl]amino}hexyl)-1H-pyrrole-2,5-dione', '1-(6-{[(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]amino}hexyl)-2,5-dihydro-1H-pyrrole-2,5-dione', '1-(6-{[(1S,3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]amino}hexyl)-2,5-dihydro-1H-pyrrole-2,5-dione', '1-[6-((8R,9S,13S,14S,17S)-3-Methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ylamino)-hexyl]-pyrrole-2,5-dione', '1-[6-[[(17?)-3-Methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]-1H-pyrrole-2,5-dione', '112648-68-7', 'U-73122', '112648-68-7']	464.303893	4.423070000000004	missing	mcebio	pluskal_mce_1D2_D9_id
LLPWNQMSUYAGQI-OOSPGMBYSA-N	LLPWNQMSUYAGQI	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	Notoginsenoside R1	['Notoginsenoside R1', '80418-24-2', 'Sanchinoside R1', '(-)-Pseudolaric acid B', 'O-Acetylseudolaric acid C', 'notoginsenoside-R1', 'Sanqi glucoside R1', 'CHEBI:77149', 'UNII-Z62692362Z', '(20S)-ginsenoside R1', 'Z62692362Z', 'HSDB 8111', 'MFCD00210535', '(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside', 'b-D-Glucopyranoside,(3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-b-D-xylopyranosyl-', 'beta-D-Glucopyranoside, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-beta-D-xylopyranosyl-', 'Notoginsenoside R 1', 'CHEMBL507115', 'Sanchinoside R1;Sanqi glucoside R1', 'NotoginsenosideR1', 'DTXSID101036451', 'HY-N0615', 's3785', 'AKOS025311471', 'CCG-270581', 'CS-4167', 'Notoginsenoside R1, >=98% (HPLC)', 'Notoginsenoside R1, analytical standard', '1ST40040', 'AC-34698', 'BS-17596', 'C08961', 'Q-100835', 'Q27105065', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-20-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,12-DIHYDROXYDAMMAR-24-EN-6-YL 2-O-.BETA.-D-XYLOPYRANOSYL-', 'NOTOGINSENOSIDE R1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG)', 'NOTOGINSENOSIDE R1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]', 'Sanchinoside R1; Sanqi glucoside R1', 'Notoginsenoside R1', 'Notoginsenoside R1', '80418-24-2']	932.534466	-0.4168999999999925	both	mcebio	pluskal_mce_1D2_D9_id
TUUXBSASAQJECY-UHFFFAOYSA-N	TUUXBSASAQJECY	COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1	COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1	Icaritin	"['Icaritin', '118525-40-9', '3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one', 'UFE666UELY', 'CHEMBL498485', 'SGN162', 'SGN-162', '3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one', '4H-1-benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-', '3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one', 'UNII-UFE666UELY', 'Icartin', 'Icaritin(Anhydroicaritin)?', 'ICARITIN [WHO-DD]', 'MLS006010055', 'BIDD:ER0021', 'SCHEMBL4223542', 'Icaritin, >=98% (HPLC)', 'DTXSID00152154', 'CHEBI:201674', 'TUUXBSASAQJECY-UHFFFAOYSA-N', 'BCP32968', 'HY-N0678', 'BDBM50272527', 'MFCD22422519', 's9080', 'AKOS015896858', 'CCG-268265', 'CS-3679', 'DB12672', 'NCGC00345813-01', 'NCGC00345813-04', 'AC-33950', 'AS-55987', 'SMR004701218', 'I0974', 'NS00014982', 'Q27291061', ""4'-methoxy-3,5,7trihydroxy-8-3,3-dimethylallylflavone"", ""3-hydroxy-7-o-beta-glucose-8-prenyl-4''-methoxy Chrysin"", '3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4h-chromen-4-one', '4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-', 'Cycloicaritin', 'Icaritin(Anhydroicaritin)', 'FT-0670266', 'Anhydroicaritin', 'Icaritin', 'Icaritin', '118525-40-9']"	368.125988	2.2812	both	mcebio	pluskal_mce_1D2_D9_id
GVJHHUAWPYXKBD-IEOSBIPESA-N	GVJHHUAWPYXKBD	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1O	Cc1c(C)c2c(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)c(C)c1O	VITAMIN E	"['VITAMIN E', 'alpha-Tocopherol', 'D-alpha-Tocopherol', '59-02-9', '5,7,8-Trimethyltocol', '(+)-alpha-Tocopherol', 'alpha Tocopherol', 'TOCOPHEROL', '2074-53-5', 'Phytogermine', 'Aquasol E', '(R,R,R)-alpha-Tocopherol', 'Syntopherol', 'Viteolin', 'Eprolin', 'Esorb', ""(2R,4'R,8'R)-alpha-Tocopherol"", 'Tocopherol alpha', 'dl-a-Tocopherol', 'alpha-Vitamin E', 'Profecundin', 'Denamone', 'Epsilan', 'Tokopharm', 'Vascuals', 'Viprimol', 'Etavit', 'alpha-Tokoferol', 'Evion', 'alpha-Tocopherol, D-', 'd-a-tocopherol', 'Eprolin S', 'Viterra E', 'E Prolin', 'E-Vimin', 'D-alpha tocopherol', 'Lan-E', 'Med-E', 'Tenox GT 1', 'Vi-E', 'Rhenogran Ronotec 50', 'a-Tocopherol', '(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL', 'Covitol F 1000', 'E 307 (tocopherol)', '(R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol', 'Vitamin Ea', 'a-D-Tocopherol', 'Tocopherol (R,S)', '(+)-a-Tocopherol', 'CCRIS 3588', 'CHEBI:18145', 'Vitamin-E', ""2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol"", 'HSDB 2556', 'EINECS 200-412-2', 'NSC 20812', '(+/-)-alpha-Tocopherol', '1406-18-4', 'Evitaminum', 'Waynecomycin', 'Almefrol', 'E307', 'Emipherol', 'Etamican', 'Vitayonon', 'Ilitia', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol', 'H4N855PNZ1', 'BPBio1_000362', '18920-62-2', 'Vitaplex E', 'DTXSID0026339', 'E 307', 'Spavit E', 'EC 200-412-2', 'ido-E', 'Endo E', 'N9PR3490H9', 'Vita E', 'Antisterility vitamin', 'a-Vitamin E', 'MFCD00072045', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-', 'rel-alpha-Vitamin E', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-rel-', 'DTXCID706339', 'RRR-alpha-tocopherol', 'Vitamin E alpha', 'CAS-59-02-9', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, (2R-(2R*(4R*,8R*)))-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]-', 'SMR000471844', 'VIV', 'alpha-Tocopherol acid', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', '(all-R)-alpha-Tocopherol', 'DTXSID8021355', 'Phytogermin', 'Palmvtee', 'alpha-Tocoferol', '(+-)-Med-E', 'UNII-N9PR3490H9', 'Vitamin Ealpha', 'NSC-20812', 'Alpha-tocopherols', '.ALPHA.-TOCOPHEROL, D-', 'Pheryl-E', 'DL--Tocopherol', 'Vita plus E', 'Acne C-Patch', 'rel--Vitamin E', '-Vitamin E', 'Vitamin e d-alpha', 'NCGC00016688-02', 'Vitamin E, liquid', 'Prestwick_653', 'EINECS 215-798-8', 'EINECS 218-197-9', '.alpha.-Vitamin E', 'Envirose 100', 'NSC 82623', 'COVIREL', 'RRR-alpha-tocopheryl', 'Vitamin E [USP]', '()-alpha-Tocopherol', 'delta-alpha-tocopherol', 'alpha-delta-Tocopherol', 'Tocopherol, d-alpha-', 'CONTROX VP', 'EPROLIN-S', 'Vitamin E (D-form)', 'TENOX GT', 'CHEMBL47', '(R,R,R)-a-Tocopherol', 'Prestwick3_000404', '(+)- alpha -Tocopherol', '(+)-.alpha.-Tocopherol', 'all-rac-alpha-Tocopherolum', 'bmse000600', 'R,r,r-.alpha.-tocopherol', 'alpha-TOCOPHEROL (II)', 'SCHEMBL3097', 'COVI-OX T 30P', 'DL-all-rac-alpha-Tocopherol', 'RIKKI N 70', 'UNII-H4N855PNZ1', 'BIDD:PXR0174', 'COVI-OX T 50', 'Vita-Jec Essential E-300', 'BSPBio_000328', 'E-MIX 40A', 'MLS001066396', 'MLS001335981', 'MLS001335982', 'BIDD:ER0562', 'INS NO.307A', 'T1539_SIGMA', 'DTXCID201355', 'INS-307A', '(+)-ALPHA-TOCOPHEROL-', 'ALPHA-TOCOPHEROL [HSDB]', ""(2R,4'R,8'R)-a-Tocopherol"", '.ALPHA.-TOCOPHEROL [MI]', 'ALPHA TOCOPHEROL (USP-RS)', '(+)--Tocopherol; D--Tocopherol', 'HMS2096A10', 'HMS2231G08', 'C29H50O2 (D-alpha-tocopherol)', 'D-ALPHA TOCOPHEROL [MART.]', 'HY-N0683', 'Tox21_110563', 'Tox21_113208', 'Tox21_202081', 'BDBM50458513', 'E-307A', 'LMPR02020001', 'MFCD00006848', 'AKOS004910417', 'CS-8161', 'DB00163', '(2R)-2-((4R,8R)-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethylchroman-6-ol', 'NCGC00142625-01', 'NCGC00142625-04', 'NCGC00142625-05', 'NCGC00142625-06', 'NCGC00142625-07', 'NCGC00142625-10', 'NCGC00142625-17', 'NCGC00259630-01', '(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol', '(2R*(4R*,8R*))-(1)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', 'ALPHA-TOCOPHEROL, UNSPECIFIED FORM', 'AS-13990', 'J24.260H', 'rel-(+)--Tocopherol; rel-D--Tocopherol', 'J203.513H', 'E-307', 'NS00069772', 'T2309', 'C02477', 'F82497', 'EN300-7417123', 'Q158348', 'Q-201932', 'W-107596', 'W-109164', 'Z2235811339', '07AA93F0-3339-4EEC-B50B-ADB70F657087', ""(2R,4'R,8'R)-2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol"", '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1- -benzopyran-6-ol', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1--benzopyran-6-ol', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol', '(R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-,  2R- 2R*(4R*,8R*)  -', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, (2R*(4R*,8R*))-(+-)-', 'rel-(2R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol', 'd-..-Tocopherol', '(+)--tocopherol', 'd-alpha, d-beta, d-gamma & d-delta tocopherols', 'rel-α-Vitamin E', 'rel-(+)-α-Tocopherol; rel-D-α-Tocopherol', 'VITAMIN E', 'rel-α-Vitamin E', '2074-53-5']"	430.381081	7.69660000000001	missing	mcebio	pluskal_mce_1D2_D9_id
KTTKGQINVKPHLY-DOCRCCHOSA-N	KTTKGQINVKPHLY	Cc1c2cccc(O)c2c(O)c2c1CC1C(N(C)C)C(=O)C(C(N)=O)=C(O)C1(O)C2=O	Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]1(O)C2=O	anhydrotetracycline zwitterion	['anhydrotetracycline zwitterion', 'CHEBI:58032', '(1S,4aS,12aS)-3-carbamoyl-1-(dimethylammonio)-4a,6,7-trihydroxy-11-methyl-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate', 'Anhydrotetracycline', '1665-56-1', '5a,6-Anhydrotetracycline', '(4S)-Anhydrotetracycline', '(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide', 'CHEBI:17146', '7284RM98Q5', '(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide', '(2Z,4S,4aS,12aS)-2-(amino-hydroxy-methylidene)-4-dimethylamino-10,11,1 2a-trihydroxy-6-methyl-4a,5-dihydro-4H-tetracene-1,3,12-trione', 'anhydrotetracyclin', 'Tetracycline, anhydro-', 'UNII-7284RM98Q5', 'TDC', 'Anhydrotetracycline,(S)', 'SCHEMBL2612793', 'SCHEMBL6525006', 'CHEMBL1214599', '5A(6)-ANHYDROTETRACYCLINE', 'CHEBI:191005', 'DTXSID201016171', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,12,12A-HEXAHYDRO-3,10,11,12A-TETRAHYDROXY-6-METHYL-1,12-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,12A.ALPHA.))-', '2-Naphthacenecarboxamide, 1,4,4a,5,12,12a-hexahydro-4-(dimethylamino)-1,12-dioxo-6-methyl-3,10,11,12a-tetrahydroxy-, (4S-(4-alpha,4a-alpha,12a-alpha))-', '2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-,(4S,4aS,12aS)-', 'ANHYDROTETRACYCLINE [USP IMPURITY]', 'HY-142052', 'CS-0343476', 'LYMECYCLINE IMPURITY C [EP IMPURITY]', 'NS00078038', 'TETRACYCLINE IMPURITY C [EP IMPURITY]', 'C02811', 'J-010296', 'Q27102238', 'TETRACYCLINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]', 'CHLORTETRACYCLINE HYDROCHLORIDE IMPURITY J [EP IMPURITY]', '(4S,4AS,12AS)-4-(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,11,12A-HEXAHYDROTETRACENE-2-CARBOXAMIDE', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-, (4S,4aS,12aS)-', 'C22-H22-N2-O7', 'C22H22N2O7', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-, [4S-(4.alpha.,4a.alpha.,12a.alpha.)]-', '6-Deoxy-5a,6-didehydrotetracycline', 'LS-93880', '20154-34-1', '13803-65-1', 'Anhydrotetracycline (hydrochloride)', 'Anhydrotetracycline hydrochloride', 'OVG14H105R', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-, hydrochloride (1:1), (4S,4aS,12aS)-', '(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;hydrochloride', '(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide hydrochloride', 'UNII-OVG14H105R', '(4S,4aS,12aS)-4-(Dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide Hydrochloride (Anhydrotetracycline Hydrochloride)', '(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;hydrochloride', 'Anhydrotetracycline HCl', 'CHEMBL1950578', 'MFCD00151453', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-, monohydrochloride, (4S,4aS,12aS)-', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-, monohydrochloride, (4S-(4alpha,4aalpha,12aalpha))-', '4-(Dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-2-naphthacenecarboxamide monohydrochloride, (4S-(4alpha,4aalpha,12aalpha))-', 'AS-75262', 'HY-118660', 'CS-0067709', 'ANHYDROTETRACYCLINE HYDROCHLORIDE [USP-RS]', 'Q27285860', 'Anhydrotetracycline hydrochloride, VETRANAL(TM), analytical standard', 'Anhydrotetracycline hydrochloride, certified reference material, TraceCERT(R)', 'Anhydrotetracycline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Anhydrotetracycline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,12,12A-HEXAHYDRO-3,10,11,12A-TETRAHYDROXY-6-METHYL-1,12-DIOXO-, MONOHYDROCHLORIDE', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,12,12A-HEXAHYDRO-3,10,11,12A-TETRAHYDROXY-6-METHYL-1,12-DIOXO-, MONOHYDROCHLORIDE, (4S-(4.ALPHA.,4A.ALPHA.,12A.ALPHA.))-', '2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-,hydrochloride(1:1),(4s,4as,12as)-', 'anhydrotetracycline zwitterion', 'Anhydrotetracycline (hydrochloride)', '13803-65-1']	426.142701	-1.061549999999997	missing	mcebio	pluskal_mce_1D2_D9_id
OUEODVPKPRQETQ-OCZCAGDBSA-N	OUEODVPKPRQETQ	Cc1c(N2C3CCC2CC(C)(O)C3)ccc(C#N)c1Cl	Cc1c(N2[C@@H]3CC[C@H]2CC(C)(O)C3)ccc(C#N)c1Cl	ACP-105	['ACP-105', '899821-23-9', '2-Chloro-4-[(1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile', 'SCHEMBL4469384', 'CHEMBL3084681', 'AMY32474', 'ZKB82123', 'AKOS040741043', 'MS-24152', 'HY-112256', 'CS-0044397', 'G16380', '2-Chloro-4-[(1alpha,5alpha)-3alpha-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-yl]-3-methylbenzonitrile', 'ACP-105', 'ACP-105', '899821-23-9']	290.118591	2.912270000000001	positive	mcebio	pluskal_mce_1D2_D9_id
ODTKFNUPVBULRJ-NTCAYCPXSA-N	ODTKFNUPVBULRJ	COc1c(S(=O)(=O)NC(=O)C=Cc2ccccc2Cc2cc3ccccc3cc2)cc(Br)cc1	COc1c(S(=O)(=O)NC(=O)/C=C/c2ccccc2Cc2cc3ccccc3cc2)cc(Br)cc1	244101-02-8	['244101-02-8', 'L-798,106', 'L-798106', '(2E)-N-[(5-bromo-2-methoxyphenyl)sulfonyl]-3-[2-(2-naphthalenylmethyl)phenyl]-2-propenamide', 'CHEMBL218071', '(E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide', 'L798106', 'GTPL1941', 'SCHEMBL6651935', 'SCHEMBL6651946', 'DTXSID00741421', 'CHEBI:138743', 'HMS3260H12', 'HMS3413J12', 'HMS3677J12', 'Tox21_500275', 'BDBM50193922', 'MFCD08272644', 'AKOS024457565', 'CCG-221579', 'NCGC00260960-01', 'NCGC00370854-01', 'NCGC00370854-03', 'GW671021', 'HY-15274', 'MS-29904', 'CS-0003830', 'L-798106, >=98% (HPLC)', 'J-015508', 'BRD-K43905307-001-01-2', 'Q27078439', 'N-(5-bromo-2-methoxyphenylsulfonyl)-3-(2-(naphthalen-2-ylmethyl)phenyl)acrylamide', 'N-[(5-Bromo-2-methoxyphenyl)sulfonyl]-3-[2-(2-naphthalenylmethyl)phenyl]-2-propenamide', '(2E)-N-[(5-bromo-2-methoxyphenyl)sulfonyl]-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide', 'N-(5-Bromo-2-methoxybenzene-1-sulfonyl)-3-{2-[(naphthalen-2-yl)methyl]phenyl}prop-2-enamide', 'CM9; GW671021', '244101-02-8', 'L-798106', '244101-02-8']	535.045291	4.557030000000004	both	mcebio	pluskal_mce_1D2_D10_id
XVWPFYDMUFBHBF-CLOONOSVSA-N	XVWPFYDMUFBHBF	COC(=O)C(CC(C)C)NC(=O)c1c(-c2cccc3ccccc23)cc(NCC(N)CS)cc1	COC(=O)[C@H](CC(C)C)NC(=O)c1c(-c2cccc3ccccc23)cc(NC[C@@H](N)CS)cc1	GGTI298	['GGTI298', 'GGTI-298', '180977-44-0', 'Ggti 298', '(S)-methyl 2-(4-(((R)-2-amino-3-mercaptopropyl)amino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate', 'ELA97V8Q7P', 'CHEMBL282748', 'L-Leucine, N-[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)benzoyl]-, methyl ester', '(S)-methyl 2-(4-((R)-2-amino-3-mercaptopropylamino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate', 'L-Leucine, N-(4-(((2R)-2-amino-3-mercaptopropyl)amino)-2-(1-naphthalenyl)benzoyl)-, methyl ester', 'L-Leucine, N-(4-((2-amino-3-mercaptopropyl)amino)-2-(1-naphthalenyl)benzoyl)-, methyl ester, (R)-', 'UNII-ELA97V8Q7P', 'SCHEMBL4283635', 'CHEBI:124997', 'BCP24854', 'EX-A2390', 'BDBM50076138', 'AKOS032945065', 'CS-6098', 'NCGC00165800-01', 'AC-36053', 'methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate', 'HY-100876', 'A935063', 'BRD-K19669037-019-01-3', 'Q27215330', 'Methyl N-[4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-(1-naphthyl)benzoyl]-L-leucinate', '(2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)phenyl]-oxomethyl]amino]-4-methylpentanoic acid methyl ester', '(2S)-methyl 2-(4-((R)-2-amino-3-mercaptopropylamino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate', '(S)-2-[4-((R)-2-Amino-3-mercapto-propylamino)-2-naphthalen-1-yl-benzoylamino]-4-methyl-pentanoic acid methyl ester', '(S)-methyl2-(4-(((R)-2-amino-3-mercaptopropyl)amino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate', '2-[4-((R)-2-Amino-3-mercapto-propylamino)-2-naphthalen-1-yl-benzoylamino]-4-methyl-pentanoic acid (S)-methyl ester', 'GGTI298', 'GGTI298', '180977-44-0']	479.224263	3.2495400000000005	positive	mcebio	pluskal_mce_1D2_D10_id
IVRXNBXKWIJUQB-UHFFFAOYSA-N	IVRXNBXKWIJUQB	Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1	Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1	Galunisertib	['Galunisertib', '700874-72-2', 'LY2157299', 'LY 2157299', 'LY-2157299', '4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide', 'ly2157299(galunisertib)', 'UNII-3OKH1W5LZE', 'Galunisertib (LY2157299)', 'Galunisertib [USAN]', '3OKH1W5LZE', '4-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide', '4-(2-(6-Methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo-[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide', '4-[2-(6-methylpyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide', '4-[5,6-Dihydro-2-(6-methyl-2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-quinolinecarboxamide', 'Galunisertib (USAN)', '6-Quinolinecarboxamide, 4-(5,6-dihydro-2-(6-methyl-2-pyridinyl)-4H-pyrrolo(1,2-b)pyrazol-3-yl)-', 'Galunisertib [USAN:INN]', 'galunisertibum', 'GALUNISERTIB [INN]', '4-(2-(6-Methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo(1,2-b)pyrazol-3-yl)quinoline-6-carboxylic acid amide', 'GALUNISERTIB [WHO-DD]', 'GTPL7797', 'CHEMBL2364611', 'SCHEMBL12922153', 'AMY9045', 'DTXSID00220362', 'EX-A009', 'CHEBI:137064', 'HMS3655D14', 'BCP02173', 'BDBM50015640', 'MFCD12923319', 'NSC761216', 'NSC800103', 's2230', 'AKOS022175280', 'CCG-264950', 'CS-0474', 'DB11911', 'EX-8675', 'NSC-761216', 'NSC-800103', 'SB16483', 'NCGC00384167-07', 'AC-31327', 'AS-42940', 'HY-13226', 'inhibitor 15d [PMID: 18314943]', 'FT-0741808', 'NS00069665', 'SW219460-1', 'D10437', 'A836766', 'J-514250', 'Q27077768', '4-(2-(6-Methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide, AldrichCPR', '4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-quinolinecarboxamide', '4-[2-(6-Methyl-pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-quinoline-6-carboxylic acid amide', '4-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide', '6-QUINOLINECARBOXAMIDE, 4-(5,6-DIHYDRO-2-(6-METHYL-2-PYRIDINYL)-4H-PYRROLO(1,2-B)PYRAZOL-3-YL)-)', 'LYL-2157299', '4-[2-(6-Methyl-2-Pyridinyl)-5,6-Dihydro-4H-Pyrrolo[1,2-B]Pyrazol-3-Yl]-6-Quinolinecarboxamideorly215', 'Galunisertib', 'Galunisertib', '700874-72-2']	369.15896	2.16123	positive	mcebio	pluskal_mce_1D2_D10_id
LTLYEAJONXGNFG-DCAQKATOSA-N	LTLYEAJONXGNFG	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N	CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N	e-64	['e-64', '66701-25-5', 'Proteinase inhibitor E 64', 'E 64', '(2S,3S)-3-(((S)-1-((4-Guanidinobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acid', 'CHEMBL374508', 'CHEBI:30270', 'R76F7856MV', 'Thiol protease inhibitor', '(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid', 'E64', '3-[[[(1S)-1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-(2S,3S)-oxiranecarboxylic acid', 'E 64 (proteinase inhibitor)', 'BRN 1405664', 'UNII-R76F7856MV', 'MFCD00080261', '2-OXIRANECARBOXYLIC ACID, 3-((((1S)-1-(((4-((AMINOIMINOMETHYL)AMINO)BUTYL)AMINO)CARBONYL)-3-METHYLBUTYL)AMINO)CARBONYL)-, (2S,3S)-', '2-Oxiranecarboxylic acid, 3-[[[(1S)-1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-, (2S,3S)-', 'protease inhibitor ,99%', '5-18-07-00006 (Beilstein Handbook Reference)', 'SCHEMBL4740187', 'PROTEINASE INHIBITOR E-64', '3-[[1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid', '80408-29-3', 'EX-A2284', 'BDBM50157741', '(L-3-TRANS-CARBOXYOXIRANE-2-CARBONYL)-L-LEUCYLAGMATINE HEMIHYDRATE', 'AKOS016007415', 'CCG-207844', 'CCG-208198', 'CS-4140', 'FD21944', 'NCGC00163544-01', 'NCGC00163544-09', '(2S,3S)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid', 'AC-36011', 'HY-15282', 'Oxiranecarboxylic acid, 3-(((1-(((4-((aminoiminomethyl)amino)butyl)amino)carbonyl)-3-methylbutyl)amino)carbonyl)-, (2S-(2-alpha,3-beta(R*)))-', 'Oxiranecarboxylic acid, 3-(((1-(((4-((aminoiminomethyl)amino)butyl)amino)carbonyl)-3-methylbutyl)amino)carbonyl)-, (2S-(2alpha,3beta(R*)))-', 'C01341', 'E-0010', 'Q5321373', 'trans-epoxysuccinyl-l-leucylamido-(4-guanidino)butane', '(2S,3S)-3-((S)-1-(4-Guanidinobutylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)oxirane-2-carboxylic acid', '(2S,3S)-3-(N-{(S)-1-[N-(4-guanidinobutyl)carbamoyl]3-methylbutyl}carbamoyl)oxirane-2-carboxylic acid', '(2S,3S)-3-{[(1S)-1-[(4-CARBAMIMIDAMIDOBUTYL)CARBAMOYL]-3-METHYLBUTYL]CARBAMOYL}OXIRANE-2-CARBOXYLIC ACID', '(2S,3S)-3-[[[(1S)-1-[[[4-(Aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-2-oxiranecarboxylic acid', 'e-64', 'E-64', '66701-25-5']	357.201219	-1.460899999999997	both	mcebio	pluskal_mce_1D2_D10_id
IMYZYCNQZDBZBQ-SJORKVTESA-N	IMYZYCNQZDBZBQ	CCCCCCCCC1OC1CCCCCCCC(=O)O	CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O	Epoxyoleic acid	['Epoxyoleic acid', '24560-98-3', 'rac cis-9,10-Epoxystearic Acid', 'Octadecanoic acid, 9,10-epoxy-, cis-', '8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acid', 'Oxiraneoctanoic acid, 3-octyl-, cis-', 'cis-?9,?10-?Epoxystearic acid', 'cis-9,10-Epoxyoctadecanoic acid', '9S,10R-epoxy-stearic acid', 'V168Q47TLP', '9,10-Epoxystearic acid, cis-', '9S,10R-epoxy-octadecanoic acid', '2-Oxiraneoctanoic acid, 3-octyl-, (2R,3S)-rel-', 'cis-3-Octyloxirane octanoic acid', 'cis-DL-9,10-Epoxystearic acid', '(2R,3S)-rel-3-Octyl-2-oxiraneoctanoic Acid', '(+-)-cis-9,10-Epoxystearic acid', 'CHEBI:82464', 'BRN 0085932', 'Oxiraneoctanoic acid, 3-octyl-, (2R,3S)-rel-', 'UNII-V168Q47TLP', '5-18-06-00055 (Beilstein Handbook Reference)', '(9S,10R)-epoxystearic acid', 'SCHEMBL2727903', 'CHEMBL4788671', 'DTXSID40179300', '(9S,10R)-epoxyoctadecanoic acid', 'CHEBI:138262', 'IMYZYCNQZDBZBQ-SJORKVTESA-N', 'LMFA02000001', 'AKOS040740749', 'MS-24299', '8-(3-Octyl-2-oxiranyl)octanoic acid, cis', 'HY-129554', 'CS-0106634', 'OXIRINEOCTANOIC ACID,3-OCTYL-, CIS-', '(+/-)-CIS-9,10-EPOXYSTEARIC ACID', '(Z,Z)-5,11-Eicosadienoic Acid Methyl Ester', 'F82484', 'J-015568', 'cis-?9,10-?Epoxystearic acid', 'cis-EODA', 'MFCD00047001', 'cis-\u200b9,\u200b10-\u200bEpoxystearic acid', 'Epoxyoleic acid', 'cis-\u200b9,\u200b10-\u200bEpoxystearic acid', '24560-98-3']	298.250795	5.3197000000000045	missing	mcebio	pluskal_mce_1D2_D10_id
ORICVOOXZDVFIP-VOZJJELXSA-N	ORICVOOXZDVFIP	CC(=O)NC1C(OCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O	CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	120173-57-1	['120173-57-1', 'Fmoc-L-Ser(alpha-D-GalNAc(Ac)3)-OH', 'Fmoc-Ser(GalNAc(Ac)3-alpha-D)-OH', 'Fmoc-Ser(O-|A-D-GalNAc(OAc)3)-OH', '(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid', 'N-alpha-Fmoc-O-beta-(2-acetamido-2-deoxy-3,4,6-tri-O-acetyl-alpha-D-galactopyranosyl)-L-serine', 'L-Serine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl]-', 'N-alpha-(9-Fluoroenylmethyloxycarbonyl)-o-(2-acetamido-2deoxy-3,4,6-tri-o-acetyl-alpha-d-galactopyranosyl)-l-serine', 'Fmoc-Ser(GalNAc(Ac)--D)-OH', '(2S)-3-{[(2S,3R,4R,5R,6R)-4,5-BIS(ACETYLOXY)-6-[(ACETYLOXY)METHYL]-3-ACETAMIDOOXAN-2-YL]OXY}-2-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}PROPANOIC ACID', 'Fmoc-Ser(Ac3GalNAc|A)-OH', 'SCHEMBL1737629', 'DTXSID30447904', 'ORICVOOXZDVFIP-VOZJJELXSA-N', 'EX-A3826', 'OVN73571', 'Fmoc-Ser(GalNAc(Ac)3-?-D)-OH', 'MFCD00171375', 'AKOS025294159', 'CS-7481', 'Fmoc-Ser(O-alpha-D-GalNAc(OAc)3)-OH', 'BS-49043', 'HY-104004', 'W-200937', 'N--Fmoc-O--(2-acetamido-2-deoxy-3,4,6-tri-O-acetyl--D-galactopyranosyl)-L-serine', '(S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-3-((2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yloxy)propanoic acid', 'L-Serine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-|A-D-galactopyranosyl]-', 'N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-O-((2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl)-L-serine', 'N-alpha-(9-Fluorenylmethyloxycarbonyl)-O-(2-acetamido-2deoxy-3,4,6-tri-O-acetyl-alpha-D-galactopyranosyl)-L-serine (Fmoc-L-Ser(alpha-D-GalNAc(Ac)3)-OH)', 'Fmoc-Ser-(GalNAc(Ac)3-alpha-D)-OH', 'Fmoc-Ser(Ac3AcNH-a-Gal)-OH', 'Fmoc-Ser[GalNAc(Ac)3-a-D]-OH', 'Fmoc-Ser(O-a-D-GalNAc(OAc)3)-OH', '2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-a-D-galactopyranosyl-Fmoc serine', 'Fmoc-O-[2-(Acetylamino)-3-O,4-O,6-O-triacetyl-2-deoxy-alpha-D-galactopyranosyl]-L-Ser-OH', 'N-alpha-(9-Fluoroenylmethyloxycarbonyl)-o-(2-acetamido2deoxy-3,4,6-tri-o-acetyl-alpha-d-galactopyranosyl)-lserine', 'Fmoc-Ser(O-α-D-GalNAc(OAc)3)-OH', 'Fmoc-Ser-(GalNAc(Ac)3-alpha-D)-OH; Fmoc-Ser[GalNAc(Ac)3-α-D]-OH; Fmoc-Ser(Ac3AcNH-α-Gal)-OH', '120173-57-1', 'Fmoc-Ser(O-α-D-GalNAc(OAc)3)-OH', '120173-57-1']	656.221739	1.1615600000000017	both	mcebio	pluskal_mce_1D2_D10_id
KRIKILRRJCIWNB-UHFFFAOYSA-N	KRIKILRRJCIWNB	COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1	COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1	JW74	['JW74', '863405-60-1', 'JW-74', 'CHEMBL1552719', '4-[4-(4-methoxyphenyl)-5-({[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]pyridine', '5-(((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-3-(p-tolyl)-1,2,4-oxadiazole', 'JW 74', 'SCHEMBL11919898', 'HMS1844M08', 'BDBM50380592', 'CCG-68686', 'STL406359', 'AKOS001512198', 'CS-5463', 'JW74, >=98% (HPLC)', 'NCGC00115449-01', 'NCGC00115449-04', 'HY-19739', 'MS-28325', 'EN300-36005', 'F85362', 'D065-0024', 'Z17617106', '5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole', '3-(4-Methylphenyl)-5-[[[4-(4-methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazole-3-yl]thio]methyl]-1,2,4-oxadiazole', '4-[4-(4-methoxyphenyl)-5-({[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-4H-1,2,4-triazol-3-yl]pyridine', '4-[4-(4-Methoxyphenyl)-5-[[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thio]-4H-1,2,4-triazol-3-yl]-pyridine', 'JW74', 'JW74', '863405-60-1']	456.136845	3.358730000000002	positive	mcebio	pluskal_mce_1D2_D10_id
IDRGFNPZDVBSSE-UHFFFAOYSA-N	IDRGFNPZDVBSSE	C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4c(F)c(F)c(N5CCN(CCO)CC5)cc4)nc23)c1	C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4c(F)c(F)c(N5CCN(CCO)CC5)cc4)nc23)c1	1660963-42-7	['1660963-42-7', 'olafertinib', 'RX-518', 'N-(3-(2-((2,3-Difluoro-4-(4-(2-hydroxyethyl)piperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide', 'CK-101', 'N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide', '708TLB8J3Y', 'RX518(CK-101)', '2-Propenamide, N-[3-[2-[[2,3-difluoro-4-[4-(2-hydroxyethyl)-1-piperazinyl]phenyl]amino]-8-quinazolinyl]phenyl]-', '2-Propenamide, N-(3-(2-((2,3-difluoro-4-(4-(2-hydroxyethyl)-1-piperazinyl)phenyl)amino)-8-quinazolinyl)phenyl)-', 'N-(3-(2-(2,3-Difluoro-4-(4-(2-hydroxyethyl)piperazin-1-yl)phenylamino)quinazolin-8-yl)phenyl)acrylamide', 'N-[3-[2-[[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]amino]quinazolin-8-yl]phenyl]acrylamide', 'N-{3-[2-({2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)quinazolin-8-yl]phenyl}prop-2-enamide', 'OLAFERTINIB [INN]', 'UNII-708TLB8J3Y', 'OLAFERTINIB [WHO-DD]', 'GTPL9863', 'CHEMBL4297486', 'SCHEMBL16514522', 'C29H28F2N6O2', 'IDRGFNPZDVBSSE-UHFFFAOYSA-N', 'BDBM318916', 'CK101', 'RX518', 'BCP19075', 'EX-A1142', 'MFCD30345533', 'US10172868, Compound C151', 'AKOS030632731', 'AC-35884', 'DS-19272', 'HY-19815', 'CS-0016788', 'Example 153 [US20170050936A1]', 'F17404', 'A911365', 'J-690231', 'RX 518;RX518;EGFR-IN-3;CK101;CK-101;CK 101', '[(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid', '145379-14-2', 'EGFR-IN-3', '1660963-42-7', 'Olafertinib', '1660963-42-7']	530.224181	2.22652	both	mcebio	pluskal_mce_1D2_D10_id
RMZPVQQGYVSLAP-UHFFFAOYSA-N	RMZPVQQGYVSLAP	c1ccc(CNc2nc(N3CCOc4ccccc43)nc3c2CCCC3)cc1	c1ccc(CNc2nc(N3CCOc4ccccc43)nc3c2CCCC3)cc1	ML241	['ML241', '1346528-06-0', '2-(2H-benzo[b][1,4]oxazin-4(3H)-yl)-N-benzyl-5,6,7,8-tetrahydroquinazolin-4-amine', 'ML-241', 'KUC107887N', 'N-benzyl-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-5,6,7,8-tetrahydroquinazolin-4-amine', 'N-Benzyl-2-(2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)-5,6,7,8-tetrahydroquinazolin-4-amine', 'MLS003568135', 'CHEMBL3185457', 'SCHEMBL12134541', 'BCP17293', 'WDC52806', 'MFCD30186085', 'NSC852904', 'AKOS027439965', 'KUC107887N-02', 'KUC107887N-03', 'KSC-16-290', 'KSC-328-32', 'NSC-852904', 'KSC-206-045', 'NCGC00347065-01', 'NCGC00347065-03', 'AS-35337', 'HY-19797', 'SMR002239190', 'CS-0016646', 'N-benzyl-2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-5,6,7,8-tetrahydroquinazolin-4-amine', '2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-5,6,7,8-tetrahydro-N-(phenylmethyl )-4-Quinazolinamine', '2070015-13-1', 'ML241 (hydrochloride)', 'ML241 hydrochloride', 'ML241 HCl', '2070015-13-1 (HCl)', '2-(2H-benzo[b][1,4]oxazin-4(3H)-yl)-N-benzyl-5,6,7,8-tetrahydroquinazolin-4-amine hydrochloride', 'VHD01513', 'HY-19797A', 'AKOS032944934', 'CS-5575', 'MS-27037', 'S0219', 'F85386', 'N-benzyl-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-5,6,7,8-tetrahydroquinazolin-4-amine;hydrochloride', 'ML241', 'ML241 (hydrochloride)', '2070015-13-1']	372.195011	2.729630000000001	positive	mcebio	pluskal_mce_1D2_D10_id
DMIDPTCQPIJYFE-UHFFFAOYSA-N	DMIDPTCQPIJYFE	O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2	O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2	SGC707	"['SGC707', '1687736-54-4', 'SGC-707', 'SGC 707', '1-(isoquinolin-6-yl)-3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)urea', 'CHEMBL4072005', ""Urea, N-6-isoquinolinyl-N'-[2-oxo-2-(1-pyrrolidinyl)ethyl]-"", ""N-6-Isoquinolinyl-N'-[2-oxo-2-(1-pyrrolidinyl)ethyl]-urea"", '1-(isoquinolin-6-yl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea', '1-Isoquinolin-6-Yl-3-[2-Oxo-2-(Pyrrolidin-1-Yl)ethyl]urea', '1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea', 'GTPL8552', 'SCHEMBL23607667', 'BCP16746', 'EX-A1304', 'BDBM50247349', 'MFCD28411624', 's7832', 'AKOS025142099', 'CCG-267447', 'CS-5370', 'NCGC00384204-01', 'NCGC00384204-04', 'AC-35319', 'AS-16917', 'HY-19715', 'SGC707, >=98% (HPLC)', 'EN300-215410', 'J-690235', 'Q27088792', 'N-{2-[(2-Oxo-3-azepanyl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide', '3ZG', 'FT-0700238', '1-(Isoquinolin-6-yl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl] urea', 'SGC707', 'SGC707', '1687736-54-4']"	298.142976	1.169669999999999	both	mcebio	pluskal_mce_1D2_D10_id
VDRYGTNDKXIPSK-UHFFFAOYSA-N	VDRYGTNDKXIPSK	COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C	COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C	1494675-86-3	['1494675-86-3', 'DprE1-IN-1', 'TBA-7371', 'AZ7371', 'AZ-7371', 'N-(2-hydroxyethyl)-1-((6-methoxy-5-methylpyrimidin-4-yl)methyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide', 'R3T98GBE3C', 'UNII-R3T98GBE3C', 'CHEMBL3109802', '1H-Pyrrolo(3,2-b)pyridine-3-carboxamide, N-(2-hydroxyethyl)-1-((6-methoxy-5-methyl-4-pyrimidinyl)methyl)-6-methyl-', '1H-Pyrrolo[3,2-b]pyridine-3-carboxamide, N-(2-hydroxyethyl)-1-[(6-methoxy-5-methyl-4-pyrimidinyl)methyl]-6-methyl-', 'N-(2-Hydroxyethyl)-1-((6-methoxy-5-methylpyrimidin-4-yl)methyl)-6- methyl-1H-pyrrolo(3,2-b)pyridine-3-carboxamide', 'N-(2-Hydroxyethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide', 'ZA7371', 'AZ-7371DprE1-IN-1', 'AZ7371;DprE1-IN-1', 'SCHEMBL16395186', 'EX-A777', 'VDRYGTNDKXIPSK-UHFFFAOYSA-N', 'BCP16818', 'BDBM50019654', 'MFCD29477419', 'AKOS027430368', 'AZ 7371', 'CS-5414', 'ZA-7371', 'AC-33648', 'HY-19750', 'MS-25555', 'FT-0700212', 'A857466', 'J-690193', 'N-(2-hydroxyethyl)-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]-6-methyl-pyrrolo[3,2-b]pyridine-3-carboxamide', 'N-(2-hydroxyethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide', '1494675-86-3', 'TBA-7371', '1494675-86-3']	355.16444	0.11247	positive	mcebio	pluskal_mce_1D2_D11_id
RTHHSXOVIJWFQP-UHFFFAOYSA-N	RTHHSXOVIJWFQP	Cc1cc(=O)oc2c1ccc(O)c2C=O	Cc1cc(=O)oc2c1ccc(O)c2C=O	14003-96-4	['14003-96-4', '7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde', '4mu8C', '4|I8C', 'IRE1 Inhibitor III', '7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde', '7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-carboxaldehyde', '2H-1-Benzopyran-8-carboxaldehyde, 7-hydroxy-4-methyl-2-oxo-', '8-Formyl-4-methylumbelliferone', 'CHEMBL272357', '8-formyl-7-hydroxy-4-methylcoumarin', '4micro8C', '4mu8C?', '4m8C', '4-mu-8C', '4(c)AE8C', 'SCHEMBL14398970', 'DTXSID50513352', 'HMS3653K06', 'HMS3743K09', 'HMS3865J03', 'BCP21011', 'EX-A2024', 'BDBM50013795', 'MFCD12027255', 's7272', 'STK504078', 'AKOS000265727', 'CCG-266606', 'CS-6409', 'NCGC00379137-01', '4_8C', 'AC-32642', 'AS-70734', 'HY-19707', '4Mu8C; 4u8C;4U8C;IRE1 Inhibitor III', 'DB-350780', 'SW219436-1', 'C72589', 'J-007348', 'F2158-2222', '7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-carbaldehyde', '4u8C', 'ALBB-006719', '4?8C', 'BB 0256929', 'A13803', '4μ8C', '14003-96-4', '4μ8C', '14003-96-4']	204.042259	1.51916	missing	mcebio	pluskal_mce_1D2_D11_id
NHAMBLRUUJAFOY-UHFFFAOYSA-N	NHAMBLRUUJAFOY	COc1c2nc(-n3c(N)nc4ccccc43)nc(NCc3ccccc3)c2ccc1	COc1c2nc(-n3c(N)nc4ccccc43)nc(NCc3ccccc3)c2ccc1	ML240	['ML240', '1346527-98-7', 'ML 240', 'ML-240', '2-(2-amino-1H-benzo[d]imidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine', 'KUC107871N', 'MLS003568129', 'CHEMBL3746912', '2-(2-Amino-1H-benzimidazole-1-yl)-8-methoxy-N-(phenylmethyl)-4-quinazolinamine', 'CID-49830258', 'SMR002239184', '2-(2-aminobenzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine', '2-(2-amino-1H-benzimidazol-1-yl)-8-methoxy-N-(phenylmethyl)-4-quinazolinamine', '2nd batch of KSC-16-270', 'SCHEMBL12134616', 'CHEBI:143014', 'DTXSID301022547', 'HMS3869L13', 'HMS3874N03', 'BCP25527', 'EX-A1888', 'BDBM50500322', 'MFCD28137687', 'NSC852515', 'AKOS025142056', 'KUC107871N-02', 'KUC107871N-03', 'KUC107871N-04', 'ML 240;ML-240', 'CS-5653', 'KSC-16-270', 'KSC-328-31', 'NSC-852515', 'KSC-206-032', 'NCGC00347064-01', 'NCGC00347064-04', 'NCGC00347064-06', 'NCGC00347064-07', 'AC-36234', 'AS-16647', 'BM177450', 'HY-19795', 'KSC-249-46-1', 'ML240, >=98% (HPLC)', 'DS-022392', '2-(2-amino-1,3-benzodiazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine', '2-(2-amino-1H-1,3-benzodiazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine', '2-(2-amino-1H-benzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine', 'ML240', 'ML240', '1346527-98-7']	396.169859	1.84641	both	mcebio	pluskal_mce_1D2_D11_id
QQQCWVDPMPFUGF-ZDUSSCGKSA-N	QQQCWVDPMPFUGF	COc1cc(O)cc2c1C(=O)CC(c1ccccc1)O2	COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2	Alpinetin	['Alpinetin', '36052-37-6', '(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one', '(-)-alpinetin', '(S)-7-Hydroxy-5-methoxyflavanone', '5-O-Methylpinocembrin', 'Alpinetin, (S)-', '4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-', '(2S)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one', 'SX3EL59QD8', '5-Methoxy-7-hydroxyflavanone', 'n-Propylether', 'Alpinetin,(S)', '(S)-ALPINETIN', 'UNII-SX3EL59QD8', '7-hydroxy-5-methoxyflavanone', 'CHEMBL254825', 'SCHEMBL1460821', 'HY-N0625A', 'DTXSID80189620', 'CHEBI:229049', 'QQQCWVDPMPFUGF-ZDUSSCGKSA-N', '(2s)-7-hydroxy-5-methoxyflavanone', 'MFCD00238532', 's3875', '(2S)-7-Hydroxy-5-methoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one', 'AKOS015896758', 'CCG-267158', 'AC-34711', 'AS-56086', 'CS-0016792', 'A874456', '(2S)-7-hydroxy-5-methoxy-2-phenyl-chroman-4-one', 'Q-100430', 'Q4735601', '(2S)-2,3-DIHYDRO-7-HYDROXY-5-METHOXY-2-PHENYL-4H-1-BENZOPYRAN-4-ONE', '4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-7-HYDROXY-5-METHOXY-2-PHENYL-, (S)-', 'Alpinetin', 'Alpinetin', '36052-37-6']	270.089209	1.61065	both	mcebio	pluskal_mce_1D2_D11_id
DIURRJOJDQOMFC-CONSDPRKSA-N	DIURRJOJDQOMFC	Cc1cc(C)c(C(NC(=O)Cc2cc3c(cc2)oc(C(O)c2c(C)onc2C)c3)c2ccccc2)cc1	Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1	TMP780	['TMP780', '1422053-03-9', '2-(2-((R)-(3,5-Dimethylisoxazol-4-yl)(hydroxy)methyl)benzofuran-5-yl)-N-((S)-(2,4-dimethylphenyl)(phenyl)methyl)acetamide', '2-[2-[(R)-(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide', 'AKOS040740422', 'HY-102075B', 'MS-29184', 'CS-0111882', 'G17588', 'TMP780', 'TMP780', '1422053-03-9']	494.220557	5.263670000000005	positive	mcebio	pluskal_mce_1D2_D11_id
RKWHWFONKJEUEF-GQUPQBGVSA-O	RKWHWFONKJEUEF	OCC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	KUROMANIN	['KUROMANIN', 'Chrysanthemin cation', 'UNII-Q6NK5V5B5O', 'Q6NK5V5B5O', 'Cyanidin 3-O-glucoside', 'Cyanidin 3-glucoside', 'Cyanidin 3-beta-glucoside cation', 'CHEBI:28426', 'Chrysanthemin', 'Cyanidin 3-O-beta-D-glucoside', 'cyanidin-3-O-glucoside', '(2S,3R,4S,5S,6R)-2-(2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '47705-70-4', '1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-', '7084-24-4', 'Kuromamine', 'Asterin?', 'C08604', 'SCHEMBL409593', 'CHEMBL257839', 'CYANIDIN 3-GLUCOSIDE CATION', 'CYANIDIN 3-GLUCOSIDE CATION [WHO-DD]', 'Q63399306', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl beta-D-glucopyranoside', '1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-', 'InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s', 'Cyanidol 3-glucoside', 'Cyanidin 3-monoglucoside', 'Kuromanin (chloride)', 'Chrysontemin', 'Kuromanine', 'Glucocyanidin', 'Kuromanin chloride', 'Asterin', 'Cyanidin-3-glucoside chloride', 'CYANIDIN 3-GLUCOSIDE CHLORIDE', 'Glucocyanidin chloride', 'Cyanidin 3-O-glucoside chloride', '8X15R84UEM', '2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium chloride', 'cyanidin-3-o-glucoside chloride', 'Cyanidine 3-glucoside', 'cyanidin-3-glucoside', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium', 'Cyanidin 3 glucoside', 'EINECS 230-384-7', 'UNII-8X15R84UEM', 'Chrysontemin chloride', 'SCHEMBL158216', 'DTXSID401028798', '(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride', 'HY-N0640', 'CYANIDIN CHLORIDE 3-GLUCOSIDE', 'CYANIDIN-3-GLUCOSIDE-CHLORIDE', 'MFCD27665410', 'Cyanidin 3-O-glucopyranoside chloride', 'cyanidin-3-O-beta-d-galactopyranoside', 'AKOS022185309', 'CS-5203', '1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-, chloride', '1-Benzopyrylium, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-, chloride', 'AC-33936', 'AS-56225', 'CYANIDIN CHLORIDE 3-GLUCOSIDE [MI]', 'Cyanidin-3-glucoside chloride; Chrysanthemin', 'CYANIDIN 3-GLUCOSIDE CHLORIDE [WHO-DD]', 'CYANIDIN-3-O-GLUCOSIDE CHLORIDE [USP-RS]', 'EN300-26217066', 'Q-100788', 'Q5114535', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-chromeniumyl beta-D-glucopyranoside chloride', '1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-, CHLORIDE (1:1)', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium chloride', 'Chrysontemin; Cyanidin 3-O-glucoside chloride', 'KUROMANIN', 'Kuromanin (chloride)', '7084-24-4']	449.107838	-2.73849	positive	mcebio	pluskal_mce_1D2_D11_id
HORXBWNTEDOVKN-UHFFFAOYSA-N	HORXBWNTEDOVKN	O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1	O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1	TMP269	['TMP269', '1314890-29-3', 'N-((4-(4-Phenylthiazol-2-yl)tetrahydro-2H-pyran-4-yl)methyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide', 'TMP-269', 'N-{[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide', 'CHEMBL3110004', 'BenzaMide, N-[[tetrahydro-4-(4-phenyl-2-thiazolyl)-2H-pyran-4-yl]Methyl]-3-[5-(trifluoroMethyl)-1,2,4-oxadiazol-3-yl]-', 'TMP 269', 'N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide', 'N-{[4-(4-Phenyl-1,3-Thiazol-2-Yl)tetrahydro-2h-Pyran-4-Yl]methyl}-3-[5-(Trifluoromethyl)-1,2,4-Oxadiazol-3-Yl]benzamide', 'TMFO1', 'C25H21F3N4O3S', 'compound 1 [PMID: 23524983]', 'GTPL7491', 'SCHEMBL6976560', 'EX-A452', 'HMS3653K12', 'HMS3744M05', 'KUC113561N', 'BCP09993', 'BDBM50446481', 'MFCD26522023', 's7324', 'AKOS025405229', 'CCG-269806', 'SB19283', 'NCGC00378626-06', 'AC-33029', 'AS-75052', 'DA-46096', 'HY-18360', 'KSC-361-56-1', 'SW219449-1', 'EN300-203964', 'A888455', 'J-690126', 'Q27089003', 'Z1982689601', 'N-[[4-(4-phenylthiazol-2-yl)tetrahydropyran-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide', 'N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2h-pyran-4-yl]methyl} -3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide', 'FT-0700163', 'A14128', 'N-[4-(4-Phenyl-2-thiazolyl)-tetrahydro-2H-pyran-4-ylmethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazole-3-yl]benzamide', 'NU9', 'TMP269', 'TMP269', '1314890-29-3']	514.128646	4.432930000000003	both	mcebio	pluskal_mce_1D2_D11_id
QUHARGDBJJUOEB-UHFFFAOYSA-N	QUHARGDBJJUOEB	CCc1cc(O)c(Oc2c(F)cc(C(N)=O)cc2)cc1F	CCc1cc(O)c(Oc2c(F)cc(C(N)=O)cc2)cc1F	MUT056399	['MUT056399', '1269055-85-7', '4-(4-ethyl-5-fluoro-2-hydroxyphenoxy)-3-fluorobenzamide', 'FAB-001', 'MUT-056399', 'Benzamide, 4-(4-ethyl-5-fluoro-2-hydroxyphenoxy)-3-fluoro-', 'FAB001', 'B52RPV7VRM', 'CHEMBL2178284', '4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide', 'UNII-B52RPV7VRM', 'SCHEMBL1498707', 'GTPL11000', 'QUHARGDBJJUOEB-UHFFFAOYSA-N', 'BCP24828', 'BDBM50399407', 'AKOS028113599', 'CS-5339', 'HY-18169', 'MS-24189', 'Q27274378', 'Z3041517295', 'RQN', 'MUT056399', 'MUT056399', '1269055-85-7']	293.08635	1.62735	both	mcebio	pluskal_mce_1D2_D11_id
LVRLSYPNFFBYCZ-VGWMRTNUSA-N	LVRLSYPNFFBYCZ	O=C(NC1CCSC2CCCC(C(=O)O)N2C1=O)C(S)Cc1ccccc1	O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1	Omapatrilat	['Omapatrilat', '167305-00-2', 'BMS-186716', 'Vanlev', 'Omapatrilate', 'Bms 186716', 'BMS-186716-01', '36NLI90E7T', 'CHEMBL289556', '(4S,7S,10aS)-4-((S)-2-mercapto-3-phenylpropanamido)-5-oxooctahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid', '(4S,7S,10aS)-4-((S)-2-Mercapto-3-phenylpropanamido)-5-oxooctahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid', '(4S,7S,10aS)-Octahydro-4-((S)-alpha-mercaptohydrocinnamamido)-5-oxo-7H-pyrido(2,1-b)(1,3)thiazepine-7-carboxylic acid', 'Omapatrilat [USAN]', 'omapatrylate', 'UNII-36NLI90E7T', 'Omapatrilat (JAN/USAN/INN)', 'Omapatrilat [USAN:INN:BAN]', '(4S,7S,10aS)-Octahydro-4-[(S)-alpha-mercaptohydrocinnamamido]-5-oxo-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid', 'FT8', '(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid', 'OMAPATRILAT [MI]', 'OMAPATRILAT [INN]', 'OMAPATRILAT [JAN]', 'OMAPATRILAT [VANDF]', 'OMAPATRILAT [MART.]', 'OMAPATRILAT [WHO-DD]', 'SCHEMBL130098', 'Omapatrilat, >=98% (HPLC)', 'DTXSID80168273', 'CHEBI:135660', 'BDBM50073120', 'AKOS040742333', 'CS-6369', 'DB00886', 'NCGC00509984-01', 'HY-18208', 'MS-27025', 'octahydro-4-((2-mercapto-1-oxo-3-phenylpropyl)amino)-5-oxo-7H-pyrido(2,1-b)(1,3)thiazepine-7-carboxylic acid', 'NS00069248', 'D01970', 'Q7089596', '(4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylamino)-5-oxo-octahydro-9-thia-4a-aza-benzocycloheptene-4-carboxylic acid', '(4S,7S,10aS)-4-((S)-2-mercapto-3-phenylpropanamido)-5-oxo-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid', '(4S-(4.ALPHA.(R*),7.ALPHA.,10A.BETA.))-OCTAHYDRO-4-((2-MERCAPTO-1-OXO-3-PHENYLPROPYL)AMINO)-5-OXO-7H-PYRIDO(2,1-B)(1,3)THIAZEPINE-7-CARBOXYLIC ACID', '(4S-(4alpha(R*),7alpha,10abeta))-Octahydro-4-((2-mercapto-1-oxo-3-phenylpropyl)amino)-5-oxo-7H-pyrido(2,1-b)(1,3)thiazepine-7-carboxylic acid', '159317-63-2', '7H-Pyrido(2,1-b)(1,3)thiazepine-7-carboxylic acid, octahydro-4-(((2S)-2-mercapto-1-oxo-3-phenylpropyl)amino)-5-oxo-, (4S,7S,10aS)-', '7H-Pyrido(2,1-b)(1,3)thiazepine-7-carboxylic acid, octahydro-4-((2-mercapto-1-oxo-3-phenylpropyl)amino)-5-oxo-, (4S-(4alpha(R*),7alpha,10abeta))-', 'Omapatrilat', 'Omapatrilat', '167305-00-2']	408.117749	1.88629	missing	mcebio	pluskal_mce_1D2_D11_id
LLYYNOVSVPBRGV-FMWPFBIJSA-N	LLYYNOVSVPBRGV	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)C2(C)[C@H](C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	Valnemulin	['Valnemulin', '133868-46-9', 'Valnemulin (Hydrochloride)', 'HY-B0027', 'AKOS025401650', 'CS-4142', 'AC-23974', 'BS-14919', 'V0144', '(3aR,5R,7S,8S,9R,12R)-8-Hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2-((1-((R)-2-amino-3-methylbutanamido)-2-methylpropan-2-yl)thio)acetate hydrochloride', '(3aR,5R,7S,8S,9R,12R)-8-Hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl2-((1-((R)-2-amino-3-methylbutanamido)-2-methylpropan-2-yl)thio)acetatehydrochloride', 'Valnemulin', 'Valnemulin (Hydrochloride)', '133868-46-9']	564.359694	4.504200000000004	both	mcebio	pluskal_mce_1D2_D11_id
GDBQQVLCIARPGH-ULQDDVLXSA-N	GDBQQVLCIARPGH	CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCN=C(N)N	CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N	Leupeptin	['Leupeptin', '55123-66-5', 'Leupeptin hemisulfate', 'CHEBI:6426', 'Ac-Leu-Leu-Arg-H', 'Leupeptin Ac-LL', '103476-89-7', '24365-47-7', '(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide', 'J97339NR3V', 'acetyl-l-leucyl-l-leucyl-l-argininal', 'N-Acetyl-L-leucyl-L-leucyl-L-argininal', 'Acetyl-L-leucyl-L-leucylargininal', 'Leupeptin (hemisulfate)', '(S)-2-Acetamido-N-((S)-1-((S)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-4-methylpentanamide', 'MFCD00037012', 'Ac-Leu-Leu-Argininal', 'L-Leucinamide, N-acetyl-L-leucyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-formylbutyl]-', 'N-Acetyl-L-leucyl-L-leucyl-L-argininal hemisulfate salt', 'L-LEUCINAMIDE, N-ACETYL-L-LEUCYL-N-((1S)-4-((AMINOIMINOMETHYL)AMINO)-1-FORMYLBUTYL)-', 'Ac-LLR-H', 'Acetyl-Leu-Leu-Arg-al', 'LEUPEPTINS [MI]', 'BSPBio_001195', 'KBioGR_000535', 'KBioSS_000535', 'N-acetyl-leucylleucylargininal', 'Ac-L-Leu-L-Leu-L-Arg-H', 'Acetyl-leucyl-leucyl-argininal', 'SCHEMBL583830', 'UNII-J97339NR3V', 'CHEMBL191881', 'DTXSID1020776', 'KBio2_000535', 'KBio2_003103', 'KBio2_005671', 'KBio3_000969', 'KBio3_000970', 'L-Leucinamide, N-acetyl-L-leucyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-', 'Bio2_000428', 'Bio2_000908', 'HMS1362K17', 'HMS1792K17', 'HMS1990K17', 'HMS3403K17', 'BDBM50213272', 'AKOS024456431', '(S)-2-(2-Acetamido-4-methylvaleramido)-N-(1-formyl-4-guanidinobutyl)-4-methyl-valeramide', 'IDI1_002183', 'N-acetyl-L-leucyl-N-[(1S)-4-{[amino(imino)methyl]amino}-1-formylbutyl]-L-leucinamide', 'Valeramide, 2-(2-acetamido-4-methylvaleramido)-N-(1-formyl-4-guanidinobutyl)-4-methyl- (S)-', 'NCGC00163460-01', 'NCGC00163460-02', 'NCGC00163460-03', 'AC-35848', 'HY-18234', 'CS-0007311', 'L-4440', 'Q11350119', 'N-Acetyl-L-leucyl-L-leucyl-L-arginine, aldehyde deriv.', 'Ac-Leu-Leu-Arg-H; N-Acetyl-L-leucyl-L-leucyl-L-arginine, aldehyde deriv', 'N-acetyl-L-leucyl-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-L-leucinamide', 'L-LEUCINAMIDE, N-ACETYL-L-LEUCYL-N-(4-((AMINOIMINOMETHYL)AMINO)-1-FORMYLBUTYL)-, (S)-', 'GDBQQVLCIARPGH-ULQDDVLXSA-N', 'Ac-Leu-Leu-Arg-aldehyde', 'Leupeptin', 'Leupeptin (hemisulfate)', '103476-89-7']	426.295454	-0.1945999999999957	both	mcebio	pluskal_mce_1D2_D12_id
QELUYTUMUWHWMC-UHFFFAOYSA-N	QELUYTUMUWHWMC	CC1=NN(c2ccccc2)C(=O)C1	CC1=NN(c2ccccc2)C(=O)C1	edaravone	['edaravone', '89-25-8', '3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE', 'Radicut', 'Norphenazone', '1-Phenyl-3-methyl-5-pyrazolone', 'MCI-186', 'Developer Z', 'Methylphenylpyrazolone', 'C.I. Developer 1', 'Norantipyrine', 'Phenyl methyl pyrazolone', 'Phenylmethylpyrazolone', 'Radicava', '5-Methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one', '3-Methyl-1-phenyl-1H-pyrazol-5(4H)-one', '1-Phenyl-3-methyl-5-oxo-2-pyrazoline', 'CI Developer 1', '1-Phenyl-3-methylpyrazolone', '3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-', '1-Phenyl-3-methylpyrazolone-5', '3-Methyl-1-phenylpyrazol-5-one', '5-methyl-2-phenyl-4H-pyrazol-3-one', 'Colorex pmp', 'Jarocol pmp', 'NCI-C03952', '2-Pyrazolin-5-one, 3-methyl-1-phenyl-', '5-Pyrazolone, 3-methyl-1-phenyl-', '2,4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one', 'Edaravone (MCI-186)', '3-Methyl-1-phenyl-2-pyrazoline-5-one', 'NSC-2629', 'CCRIS 512', 'NSC-26139', '1-Fenyl-3-methyl-2-pyrazolin-5-on', 'CHEBI:31530', 'HSDB 4102', 'UNII-S798V6YJRP', 'EINECS 201-891-0', 'S798V6YJRP', 'BRN 0609575', 'DTXSID9021130', 'AI3-03557', 'MFCD00003138', '3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one', 'MLS000069602', '3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE (MCI-186)', 'DTXCID201130', 'EC 201-891-0', '1-Phenyl-3-methyl-2-pyrazolin-5-one', 'NCGC00164015-01', 'SMR000059020', 'EDARAVONE (MART.)', 'EDARAVONE [MART.]', 'Edaravone [INN]', 'Monopyrazolone', 'WLN: T5NMV DHJ BR& E1', 'CAS-89-25-8', 'Radicut (TN)', 'PHENAZONE IMPURITY A (EP IMPURITY)', 'PHENAZONE IMPURITY A [EP IMPURITY]', '3H-Pyrazol-3-one,4-dihydro-5-methyl-2-phenyl-', 'SR-01000000135', '1-Fenyl-3-methyl-2-pyrazolin-5-on [Czech]', 'edaravona', 'edaravonum', 'MCI186', '(Edaravone)', '1 Phenyl 3 methyl 5 pyrazolone', 'Radicava (TN)', '(MCI-186)', '3 Methyl 1 phenyl 2 pyrazolin 5 one', 'RADICAVA ORS', 'CDS1_000986', 'Spectrum_000267', 'Tocris-0786', 'EDARAVONE [JAN]', 'MCI-186; Edaravone', 'Edaravone [USAN:INN]', 'EDARAVONE [HSDB]', 'EDARAVONE [USAN]', 'Maybridge1_005738', 'Opera_ID_1057', 'Spectrum2_001574', 'Spectrum3_000971', 'Spectrum4_001091', 'Spectrum5_001217', 'NORPHENAZONE [MI]', 'M0687', 'EDARAVONE [WHO-DD]', 'N-DESMETHYLANTIPYRINE', 'SCHEMBL4704', 'BSPBio_001235', 'BSPBio_002601', 'KBioGR_000575', 'KBioGR_001502', 'KBioSS_000575', 'KBioSS_000747', 'AE-641/00371017', 'MLS001146878', 'MLS002415675', 'MLS006011753', 'DivK1c_001018', 'DivK1c_002026', 'SPECTRUM1503635', 'SPBio_001508', 'CHEMBL290916', 'Edaravone (USAN/JP17/INN)', 'EDARAVONE [ORANGE BOOK]', 'BCBcMAP01_000127', 'GTPL11994', 'HMS503K17', 'HMS557M18', 'KBio1_001018', 'KBio2_000575', 'KBio2_000747', 'KBio2_003143', 'KBio2_003315', 'KBio2_005711', 'KBio2_005883', 'KBio3_001029', 'KBio3_001030', 'KBio3_001821', 'N07XX14', 'NSC2629', 'NINDS_001018', '5-Methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (Edaravone)', 'BCPP000246', 'Bio1_000438', 'Bio1_000927', 'Bio1_001416', 'Bio2_000448', 'Bio2_000928', 'HMS1362M17', 'HMS1792M17', 'HMS1990M17', 'HMS2234M19', 'HMS3266F04', 'HMS3403M17', 'HMS3411L05', 'HMS3654L15', 'HMS3675L05', 'HMS3884A11', 'Pharmakon1600-01503635', 'BCP26336', 'HY-B0099', 'NSC26139', 'Tox21_112077', 'Tox21_201747', 'Tox21_302819', 'BDBM50200541', 'CCG-39352', 'NSC758622', 's1326', 'AKOS000313817', 'Tox21_112077_1', 'AC-4745', 'BCP9000635', 'CS-1832', 'DB12243', 'NSC-758622', 'PHENYL METHYL PYRAZOLONE [INCI]', 'SB19128', 'IDI1_001018', 'IDI1_002203', 'NCGC00018218-01', 'NCGC00018218-02', 'NCGC00018218-03', 'NCGC00018218-04', 'NCGC00018218-05', 'NCGC00018218-06', 'NCGC00018218-07', 'NCGC00018218-08', 'NCGC00018218-10', 'NCGC00018218-17', 'NCGC00022665-02', 'NCGC00022665-04', 'NCGC00022665-05', 'NCGC00022665-06', 'NCGC00256515-01', 'NCGC00259296-01', 'SBI-0051836.P002', 'AM20060748', 'FT-0608243', 'NS00002708', 'SW148216-2', '5-methyl-2-phenyl-2,4-dihydro-3-pyrazolone', 'EN300-16234', '3-Methyl-1-phenyl-2-pyrazoline-5-one, 99%', '3-METHYL-1-PHENYL-2H-PYRAZOLIN-5-ONE', '4E-901', '5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one', 'D01552', 'D86209', '1-PHENYL-3-METHYL-DELTA3-PYRAZOL-5-ONE', '3-?Methyl-?1-?phenyl-?2-?pyrazolin-?5-?one', '3-PYRAZOLIN-5-ONE, 3-METHYL-1-PHENYL-', 'AB00375776_14', 'AB00375776_15', '2 4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one', '2,4-dihydro-2-phenyl-5-methyl-3H-pyrazol-3-one', 'A843105', 'Q335099', 'Q-200386', 'SR-01000000135-2', 'SR-01000000135-3', 'SR-01000000135-5', '5-Methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one #', 'BRD-K35458079-001-04-2', 'BRD-K35458079-001-12-5', 'BRD-K35458079-001-23-2', 'Z50145861', 'F0391-0021', '3-?Methyl-?1-?phenyl-?2-?pyrazolin-?5-?one(Edaravone)', '3-Methyl-1-phenyl-2-pyrazoline-5-one, SAJ special grade', '3-Methyl-1-phenyl-2-pyrazoline-5-one, purum, >=98.0% (NT)', 'Phenazone impurity A, European Pharmacopoeia (EP) Reference Standard', '5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one;3-Methyl-1-phenyl-2-pyrazolin-5-one', 'InChI=1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H', 'ACT07289', 'STK201315', '3-methyl-1-phenyl-2-pyrazolin-5one', '1-PEHNYL-3-METHYL-5-PYRAZALONE', 'DB-002517', 'edaravone', 'Edaravone', '89-25-8']	174.079313	1.41859	both	mcebio	pluskal_mce_1D2_D12_id
BOIPLTNGIAPDBY-UHFFFAOYSA-N	BOIPLTNGIAPDBY	N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1	N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1	200484-11-3	"['200484-11-3', 'CHS-828', 'GMX1778', 'CHS 828', 'CHS828', 'GMX 1778', 'GMX-1778', '2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine', ""Guanidine, N-[6-(4-chlorophenoxy)hexyl]-N'-cyano-N''-4-pyridinyl-"", '8LAP87DNSZ', 'CHEMBL17289', '1-[6-(4-Chlorophenoxy)hexyl]-3-cyano-2-pyridin-4-ylguanidine', '1-(6-(4-chlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine', '(E)-1-(6-(4-chlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine', 'GMX1778(CHS-828)', 'UNII-8LAP87DNSZ', ""Guanidine, N-(6-(4-chlorophenoxy)hexyl)-N'-cyano-N''-4-pyridinyl-"", 'GMX1778 (CHS828)', 'SCHEMBL504150', 'SCHEMBL12083293', 'SCHEMBL16312347', 'SCHEMBL23924547', 'BDBM81396', 'CHEBI:95016', 'DTXSID20942059', 'EX-A713', 'BOIPLTNGIAPDBY-UHFFFAOYSA-N', 'BCP15158', ""N-(6-(4-Chlorophenoxy)hexyl)-N'-cyano-N''-4-pyridinylguanidine"", 'GMX1778? CHS-828', 'BDBM50435350', 'HB3837', 'MFCD03700766', 's8117', 'AKOS026750302', 'AKOS028109359', 'AKOS032960393', 'CHS-828; GMX-1778', 'CCG-268319', 'CS-3852', 'DB12980', 'NCGC00345782-01', 'AC-32882', 'AS-71873', 'HY-10079', 'NS00070832', 'F15167', 'A857604', 'J-012977', 'BRD-K47335880-001-01-3', 'Q27166775', ""N''-[6-(4-chlorophenoxy)hexyl]-N-cyano-N'-(pyridin-4-yl)guanidine"", ""N'-[6-(4-chlorophenoxy)hexyl]-N-cyano-N''-(pyridin-4-yl)guanidine"", ""N-(6-(4-chlorophenoxy)-hexyl)-N'-cyano-N''-(4-pyridyl)-guanidine"", ""N-(6-(4-chlorophenoxy)hexyl)-N'-cyano-N''-4-pyridyl guanidine"", 'N-Cyano-N\'-(6-(p-chlorophenoxy)hexyl)-N""-(4-pyridyl)guanidine', ""N-Cyano-N'-(6-(p-chlorophenoxy)hexyl)-N'-(4-pyridyl)guanidine"", ""N''-[6-(4-Chlorophenoxy)hexyl]-N-cyano-N'-pyridin-4(1H)-ylideneguanidine"", ""N-(6-(4-CHLOROPHENOXY)HEXYL)-N'-CYANO-N''-4-PYRIDINYL-GUANIDINE"", ""N-[6-(4-Chlorophenoxy)hexyl]-N'-cyano-N''-4-pyridinylguanidine;GMX1778"", 'N-CYANO-N\'-(6-(P-CHLOROPHENOXY)HEXYL)-N\\-(4-PYRIDYL)GUANIDINE""', ""(E)-N'-[6-(4-CHLOROPHENOXY)HEXYL]-N''-CYANO-N-(PYRIDIN-4-YL)GUANIDINE"", ""N-[6-(4-Chlorophenoxy)hexyl]-N'-cyano-N''-4-pyridinylguanidine"", 'FT-0700257', 'A12515', '200484-11-3', 'CHS-828', '200484-11-3']"	371.151288	3.3699600000000016	both	mcebio	pluskal_mce_1D2_D12_id
FYWRWBSYRGSWIQ-UHFFFAOYSA-N	FYWRWBSYRGSWIQ	OC1CCC(Oc2cccc3cnc(Nc4cc5c(cc4)nc[nH]5)nc23)CC1	OC1CCC(Oc2cccc3cnc(Nc4cc5c(cc4)nc[nH]5)nc23)CC1	NCB-0846	['NCB-0846', '1792999-26-8', 'cis-4-((2-((1H-Benzo[d]imidazol-6-yl)amino)quinazolin-8-yl)oxy)cyclohexanol', 'Cis-4-{[2-(1h-Benzimidazol-5-Ylamino)quinazolin-8-Yl]oxy}cyclohexanol', '(1s,4s)-4-({2-[(1H-1,3-benzodiazol-6-yl)amino]quinazolin-8-yl}oxy)cyclohexan-1-ol', 'cis-4-(2-(3H-Benzo[d]imidazol-5-ylamino)quinazolin-8-yloxy)cyclohexanol', 'cis-4-[[2-(1H-Benzimidazol-6-ylamino)-8-quinazolinyl]oxy]-cyclohexanol', '(1s,4s)-4-((2-((1H-benzo[d]imidazol-6-yl)amino)quinazolin-8-yl)oxy)cyclohexan-1-ol', 'CHEMBL4776173', 'SCHEMBL18045467', 'SCHEMBL18045469', 'NCB0846', 'BDBM143712', 'C21H21N5O2', 'BCP20048', 'EX-A1283', 'NCB 0846', 'NCB-1026', 'NSC784222', 'NSC784223', 's8392', 'AKOS032947059', 'CCG-268355', 'CS-6441', 'NSC-784222', 'NSC-784223', 'AC-33168', 'AS-73806', 'HY-100830', 'C73409', 'US9682961, 1', 'A904922', '4-[2-(3H-benzimidazol-5-ylamino)quinazolin-8-yl]oxycyclohexan-1-ol', '4-{[2-(1H-1,3-benzodiazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexan-1-ol', '(1s,4s)-4-{[2-(1H-1,3-benzodiazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexan-1-ol', 'cis-4-?[[2-?(1H-?Benzimidazol-?6-?ylamino)?-?8-?quinazolinyl]?oxy]?-?cyclohexanol', 'Cyclohexanol, 4-[[2-(1H-benzimidazol-6-ylamino)-8-quinazolinyl]oxy]-, cis-', '58C', 'NCB-0846', 'NCB-0846', '1792999-26-8']	375.169525	1.85153	both	mcebio	pluskal_mce_1D2_D12_id
OONFNUWBHFSNBT-HXUWFJFHSA-N	OONFNUWBHFSNBT	CCN1CCN(Cc2ccc(-c3cc4c(ncnc4NC(C)c4ccccc4)[nH]3)cc2)CC1	CCN1CCN(Cc2ccc(-c3cc4c(ncnc4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1	497839-62-0	['497839-62-0', 'AEE788', 'AEE-788', 'AEE 788', 'NVP-AEE788', '(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'AEE788 (NVP-AEE788)', 'GNF-Pf-5343', 'NVP-AEE-788', '6-{4-[(4-Ethylpiperazin-1-Yl)methyl]phenyl}-N-[(1r)-1-Phenylethyl]-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine', 'F9JLR95I3I', 'NVP-AEE 788', 'AEE-788 (NVP-AEE788)', '7H-pyrrolo(2,3-d)pyrimidin-4-amine, 6-(4-((4-ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-', '(R)-6-(4-((4-ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.', '6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'UNII-F9JLR95I3I', 'AEE', '6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'MLS006011277', 'SCHEMBL613756', 'CHEMBL587723', 'GTPL7643', 'AEE 788 [WHO-DD]', 'BDBM26105', 'CHEBI:40629', 'DTXSID90964400', 'AEE788; NVP-AEE788', 'BCPP000427', 'EX-A2259', 'MFCD11100351', 'NSC765949', 'NSC799325', 's1486', 'AKOS016011091', 'BCP9000241', 'CCG-264897', 'CS-1452', 'DB12558', 'NSC-765949', 'NSC-799325', 'NCGC00263149-01', 'NCGC00263149-09', 'AC-32829', 'AEE788, >=98% (HPLC)', 'AS-55853', 'HY-10045', 'SMR004703027', 'NS00071667', 'SW219869-1', 'J-518187', 'Q4651286', '[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7h-pyrrolo[2,3-d]pyrimidin-4-yl]-((r)-1-phenylethyl)amine', '1H-Pyrrolo(2,3-d)pyrimidin-4-amine, 6-(4-((4-ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-', '6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[3,2-e]pyrimidin-4-amine', '6-{4-[(4-ethyl-1-piperazinyl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-1H-pyrrolo[2,3-d]pyrimidin-4-amine', '7h-pyrrolo[2,3-d]pyrimidin-4-amine,6-(4-((4-ethyl-1-piperazinyl)methyl)phenyl)-n-((1r)-1-phenylethyl)-', '7H-Pyrrolo[2,3-d]pyrimidin-4-amine,6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-', '497839-62-0', 'AEE788', '497839-62-0']	440.268845	3.637030000000002	positive	mcebio	pluskal_mce_1D2_D12_id
UMRRDXVUROEIKJ-JCXBGQGISA-N	UMRRDXVUROEIKJ	CCN(CC)CCCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC(CO)C(=O)OC	CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC	UNC3866	['UNC3866', '1872382-47-2', '(3S,6S,9S,12S,15S)-Methyl 3-benzyl-1-(4-(tert-butyl)phenyl)-12-(4-(diethylamino)butyl)-15-(hydroxymethyl)-9-isobutyl-6-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oate', 'CHEMBL3939958', 'methyl N2-(4-(tert-butyl)benzoyl)-L-phenylalanyl-L-alanyl-L-leucyl-N6,N6-diethyl-L-lysyl-L-serinate', 'UNC-3866', 'UNC 3866', 'SCHEMBL23682865', 'EX-A1501', 'XZC38247', 'BDBM50194259', 's8359', 'AKOS030632022', 'CCG-270488', 'CS-6101', 'AC-36145', 'BS-16367', 'HY-100832', 'D84021', 'methyl (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(4-tert-butylphenyl)formamido]-3-phenylpropanamido]propanamido]-4-methylpentanamido]-6-(diethylamino)hexanamido]-3-hydroxypropanoate', 'methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate', 'J3.563.155K', 'N-[4-(1,1-Dimethylethyl)benzoyl]-L-phenylalanyl-L-alanyl-L-leucyl-N6,N6-diethyl-L-lysyl-L-serine methyl ester', 'UNC3866', 'UNC3866', '1872382-47-2']	794.494213	2.8436700000000075	both	mcebio	pluskal_mce_1D2_D12_id
SUFXXEIVBZJOAP-RUZDIDTESA-N	SUFXXEIVBZJOAP	O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cscc2)CC(O)=C1Sc1ccccc1Cl	O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2cscc2)CC(O)=C1Sc1ccccc1Cl	(R)-GNE-140	['(R)-GNE-140', '2003234-63-5', 'GNE-140', '(R)-3-((2-chlorophenyl)thio)-4-hydroxy-6-(4-morpholinophenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one', 'R-GNE-140', '(2R)-5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(4-morpholin-4-ylphenyl)-2-thiophen-3-yl-1,3-dihydropyridin-6-one', '(2~{r})-5-(2-Chlorophenyl)sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4-Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One', 'inhibitor GNE-140', 'CHEMBL4065858', 'SCHEMBL19972989', 'BDBM197160', 'EX-A1474', 's6675', 'AKOS037648864', 'CS-7646', 'HY-100742A', 'GNE-140 (6)', 'AC-36157', 'BS-15887', 'D80467', 'Q27460797', 'J3.623.769D', '(R)-GNE-140', '(R)-GNE-140', '2003234-63-5']	498.083862	4.965460000000005	both	mcebio	pluskal_mce_1D2_D12_id
LPGBXHWIQNZEJB-UHFFFAOYSA-N	LPGBXHWIQNZEJB	Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1	Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1	1374516-07-0	"['1374516-07-0', 'TUG-891', 'TUG 891', 'TUG891', 'GPU-028', '3-(4-{[5-fluoro-2-(4-methylphenyl)phenyl]methoxy}phenyl)propanoic acid', 'CHEMBL2058533', '3-[4-[[5-fluoro-2-(4-methylphenyl)phenyl]methoxy]phenyl]propanoic acid', ""3-(4-((4-Fluoro-4'-methyl-[1,1'-biphenyl]-2-yl)methoxy)phenyl)propanoic acid"", ""3-{4-[(4-fluoro-4'-methylbiphenyl-2-yl)methoxy]phenyl}propanoic acid"", ""3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid"", ""3-(4-((4-fluoro-4'-methylbiphenyl-2-yl)methoxy)phenyl)propanoic acid"", ""3-[4-({4-fluoro-4'-methyl-[1,1'-biphenyl]-2-yl}methoxy)phenyl]propanoic acid"", 'YN9', 'GTPL6490', 'SCHEMBL15264542', 'AMY10839', 'BCP19294', 'EX-A1220', 'ZEC51607', 'BDBM50420167', 'MFCD22421654', 's6775', ""3-{4-[(4-Fluoro-4'-methyl-2-biphenylyl)methoxy]phenyl}propanoic a cid"", ""4-[(4-Fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]-benzenepropanoic acid"", 'AKOS016340424', 'CS-6138', 'KG-0018', 'AC-36080', 'HY-100881', 'C72503', 'A920732', 'Q27089037', '1374516-07-0', 'TUG-891', '1374516-07-0']"	364.147473	4.390760000000004	negative	mcebio	pluskal_mce_1D2_D12_id
SMGACXZFVXKEAX-UHFFFAOYSA-N	SMGACXZFVXKEAX	CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3	CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3	143692-18-6	"['143692-18-6', '1-(4-AMINOPHENYL)-3-METHYLCARBAMOYL-4-METHYL-7,8-METHYLENEDIOXY-3,4-DIHYDRO-5H-2,3-BENZODIAZEPINE', 'GYKI-53655', 'Gyki 53655', 'GYKI53655', 'GYKI-53655 free base', 'LY-300168', 'X46FC5N190', 'UNII-X46FC5N190', 'CHEMBL267450', 'LY-300168, (+/-)-', '5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide', '7H-1,3-Dioxolo(4,5-H)(2,3)benzodiazepine-7-carboxamide, 5-(4-aminophenyl)-8,9-dihydro-N,8-dimethyl-', '5-(4-Amino-phenyl)-8-methyl-8,9-dihydro-1,3-dioxa-6,7-diaza-cyclohepta[f]indene-7-carboxylic acid methylamide', 'LY 300168', 'SMGACXZFVXKEAX-UHFFFAOYSA-N', '1-(4-aminophenyl)-4-methyl-7,8-methylenedioxy-5H-2,3-benzodiazepine', 'MLS006010331', 'SCHEMBL351325', 'GTPL4209', 'DTXSID30276296', 'BCP27661', 'BDBM50048386', 'NCGC00263113-01', 'NCGC00263113-03', 'LY300168', 'SMR004701394', 'E98676', 'Q12064249', 'GYKI 53655;GYKI-53655;LY 300168;LY-300168;LY300168', '1-(4-aminophenyl)-3-methylcarbamyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine', '10-(4-aminophenyl)-N,13-dimethyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,7,10-tetraene-12-carboxamide', 'FT-0765288', '143692-48-2', 'GYKI 53655 (hydrochloride)', 'GYKI 53655 hydrochloride', 'GYKI53655 hydrochloride', '91HGG22IDM', 'GYKI53655 HCl', 'ly-300168 monohydrochloride', '1-(4-Aminophenyl)-3-methylcarbamyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine hydrochloride', 'UNII-91HGG22IDM', 'C19H20N4O3.HCl', 'DTXSID10931992', 'HB0312', 'AKOS024457164', '7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine-7-carboxamide, 8,9-dihydro-5-(4-aminophenyl)-N,8-dimethyl-, monohydrochloride', 'MS-26456', 'HY-103228', 'CS-0025621', 'G-220', 'LY-300168 MONOHYDROCHLORIDE, (+/-)-', 'J-007858', 'Q27271407', '1-(4-Aminophenyl)-3-methylcarbamyl- 4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-ben zodiazepine hydrochloride', '1-(4-Aminophenyl)-3-methylcarbamyl- 4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine hydrochloride', '5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide;hydrochloride', '5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide;hydrochloride.', '5-(4-Aminophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboximidic acid--hydrogen chloride (1/1)', ""5-(4-Aminophenyl)-N,8-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d][1,2]diazepine-7-carboxamide hydrochloride"", '7H-1,3-DIOXOLO(4,5-H)(2,3)BENZODIAZEPINE-7-CARBOXAMIDE, 5-(4-AMINOPHENYL)-8,9-DIHYDRO-N,8-DIMETHYL-, HYDROCHLORIDE (1:1)', 'LY300168 (hydrochloride)', '143692-18-6', 'GYKI 53655 (hydrochloride)', '143692-48-2']"	352.15354	0.8663399999999997	positive	mcebio	pluskal_mce_1D2_D12_id
SWELIMKTDYHAOY-UHFFFAOYSA-N	SWELIMKTDYHAOY	Nc1cc(=O)[nH]c(N)n1	Nc1cc(=O)[nH]c(N)n1	2,4-Diamino-6-hydroxypyrimidine	['2,4-Diamino-6-hydroxypyrimidine', '56-06-4', '2,6-diaminopyrimidin-4-ol', '100643-27-4', '2,6-Diaminopyrimidin-4(1H)-one', '2,6-diaminopyrimidin-4(3H)-one', '143504-99-8', '2,6-Diamino-1H-pyrimidin-4-one', '2,6-Diamino-4-hydroxypyrimidine', '4(1H)-Pyrimidinone, 2,6-diamino-', '2,6-Diamino-4-pyrimidinol', '2,6-Diamino-4-pyrimidinone', '2,6-diamino-3,4-dihydropyrimidin-4-one', '2,6-Diamino-4(1H)-pyrimidinone', '2,6-Diaminopyrimidin-4-one', '4(3H)-pyrimidinone, 2,6-diamino-', '4-Pyrimidinol, 2,6-diamino-', '2-Aminoisocytosine', '2,6-Diamino-3H-pyrimidin-4-one', '2,4-Diamino-6-pyrimidinone', '2,4-diamino-1H-pyrimidin-6-one', '2,6-Diamino-4(3H)-pyrimidinone', '195-66-4', 'EDH7CNS75I', '4-Pyrimidinol, 2,6-diamino- (9CI)', '2,4-Diamino-6-pyrimidinol', 'DTXSID4049038', 'NSC9302', 'NSC-9302', 'MFCD00006098', 'NSC-44914', 'NSC680818', 'NSC-680818', 'NCGC00024607-01', '2,4-Diaminohypoxanthine', 'DTXCID9028964', '4(1H)-Pyrimidinone,6-diamino-', '2,4-DAHP', 'NSC 9302', 'CAS-56-06-4', '6-Aminoisocytosine', 'NSC 44914', 'SMR001230698', 'NSC 680818', 'SR-01000076242', 'EINECS 200-254-4', 'UNII-EDH7CNS75I', '4-pyrimidinol,2,6-diamino-', 'AI3-52085', '4(3H)-Pyrimidinone, 2,6-diamino- (9CI)', '2,4-diamino-6(1H)-pyrimidone', '2,4-Diamino-6-hydroxypyrimidiine', 'Tocris-0476', '2,4-DIAMINO-6(1H)-PYRIMIDINONE', '2,6-diamino-1,4-dihydropyrimidin-4-one', 'Lopac-D1920-6', '2,4-Diamino-6-pyrimidone', 'Lopac0_000419', 'SCHEMBL94169', '2,6-diamino-4-oxopyrimidine', '2,6-diamino-pyrimidin-4-ol', '2,6-diaminopyrimidine-4-one', 'MLS002153230', 'MLS004491797', 'CHEMBL1255934', 'SCHEMBL12284066', '6-Hydroxy-2,4-pyrimidinediamine', 'CHEBI:195830', '2,4-diamino-6-hydroxy-pyrimidine', 'HMS2234I21', 'HMS3261C20', 'HMS3370M17', 'BCP07305', 'NSC44914', '2 pound not6-Diaminopyrimidin-4-ol', 'Tox21_113576', 'Tox21_500419', 'HB0070', 'MFCD00043013', 's3688', 'AKOS000120881', 'AKOS002676346', 'AKOS016000171', 'Tox21_113576_1', '2,4-Diamino-6-hydroxypyrimidine,98%', '2,6-bis(azanyl)-1H-pyrimidin-4-one', 'CCG-204511', 'LP00419', 'PS-4212', 'PS-4458', 'SB55681', 'SB57239', 'SB57773', 'SDCCGSBI-0050404.P002', 'DAHP; 2,4-Diamino-6-hydroxypyrimidine', '2,4-Diamino-6-hydroxypyrimidine, 96%', 'NCGC00015387-01', 'NCGC00015387-02', 'NCGC00015387-03', 'NCGC00015387-04', 'NCGC00015387-05', 'NCGC00015387-06', 'NCGC00015387-09', 'NCGC00024607-02', 'NCGC00024607-03', 'NCGC00247666-01', 'NCGC00261104-01', 'AC-23587', 'BP-13216', 'HY-100954', 'AM20100370', 'CS-0020633', 'D1321', 'EU-0100419', 'FT-0609969', 'NS00015123', '2,4-DIAMINO-6-HYDROXYPYRIMIDINE [MI]', 'EN300-21516', 'D78033', 'E85616', 'A830906', 'A897378', 'AB-323/25048074', 'D1920-6', 'Q-200181', 'SR-01000076242-1', 'SR-01000076242-3', 'Q27277123', 'F1918-0034', 'Z203045302', '2,4-Diamino-6-pyrimidone 100 microg/mL in Acetonitrile:Methanol', 'InChI=1/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9', '2,4-Diaminopyrimidin-6-ol', '2,4-diamino-6-hydroxy pyrimidine', 'ALBB-027441', 'BBL003829', 'BBL007935', 'STK387479', 'STK508805', '2,4-?Diamino-?6-?hydroxypyrimidine', '2,4-Diamino-6-hydroxypyrimidine ,98%', '2,4-Diamino-6-hydroxypyrimidine-[15N3]', 'DB-052846', '2,4-Diamino-6-hydroxypyrimidine', '2,4-Diamino-6-hydroxypyrimidine', '56-06-4']	126.054161	-0.9270300000000004	positive	mcebio	pluskal_mce_1D2_D12_id
GQBRZBHEPUQRPL-LJQANCHMSA-N	GQBRZBHEPUQRPL	Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1	Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1	BMS-986020	"['BMS-986020', '1257213-50-5', 'AP-3152 free acid', ""Cyclopropanecarboxylic acid, 1-[4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl][1,1'-biphenyl]-4-yl]-"", ""(R)-1-(4'-(3-Methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)cyclopropane-1-carboxylic acid"", '38CTP01B4L', ""1-(4'-(3-Methyl-4-(((((R)-1-phenylethyl)oxy)carbonyl)amino)isoxazol-5-yl)biphenyl-4-yl)cyclopropanecarboxylic acid"", '1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid', ""1-{4'-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl]-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid"", ""Cyclopropanecarboxylic acid, 1-(4'-(3-methyl-4-((((1R)-1-phenylethoxy)carbonyl)amino)-5-isoxazolyl)(1,1'-biphenyl)-4-yl)-"", 'GQBRZBHEPUQRPL-LJQANCHMSA-N', 'BMS 986020', 'UNII-38CTP01B4L', 'SCHEMBL344742', 'GTPL9498', 'CHEMBL4297270', 'EX-A866', 'BCP19107', 'BDBM50581550', 'MFCD30489743', 's3572', 'AKOS030631907', 'CS-5844', 'DB14948', 'BMS-?986020', 'AC-36136', 'AS-35060', 'BB165375', 'HY-100619', 'EN300-266226', 'A858125', 'J-690107', 'BMS 986020;BMS986020; AP-3152 free acid; AM152; AM 152; AM-152', ""(R)-1-(4'-(3-Methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5yl)-[1,1'-biphenyl]-4yl)cyclopropane-1-carboxylic acid"", ""1-[4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl][1,1'-biphenyl]-4-yl]cyclopropanecarboxylic acid"", ""1-{4'-[3-Methyl-4-((R)-1-phenyl-ethoxycarbonylamino)-isoxazol-5-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid"", ""AM152; (R)-1-(4'-(3-methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)cyclopropane-1-carboxylic acid"", 'BMS-986020 (sodium)', '1380650-53-2', 'Sodium 1-(4-{4-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl]phenyl}phenyl)cyclopropane-1-carboxylate', 'sodium;1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate', 'BMS-986020 sodium', 'AM152 (sodium)', 'BMS 986020 sodium salt', 'HY-100619A', 'CS-0102715', ""sodium (R)-1-(4'-(3-methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)cyclopropane-1-carboxylate"", 'Sodium1-(4-{4-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl]phenyl}phenyl)cyclopropane-1-carboxylate', 'AM152', 'BMS986020', 'BMS-986020', 'BMS-986020 (sodium)', '1380650-53-2']"	482.184172	5.438140000000004	both	mcebio	pluskal_mce_1D2_D13_id
JUDOLRSMWHVKGX-UHFFFAOYSA-N	JUDOLRSMWHVKGX	O=C1SS(=O)(=O)c2ccccc12	O=C1SS(=O)(=O)c2ccccc12	66304-01-6	['66304-01-6', 'Beaucage reagent', '3H-1,2-Benzodithiol-3-one 1,1-dioxide', '3h-1,2-benzodithiol-3-one-1,1-dioxide', '3H-Benzo[c][1,2]dithiol-3-one 1,1-dioxide', '3H-1,2-Benzodithiol-3-one, 1,1-dioxide', '1,1-dioxo-1$l^{6},2-benzodithiol-3-one', 'MFCD00132960', '3h-1,2-benzodithiol-one 1,1-dioxide', 'C7H4O3S2', '1,1-dioxo-1lambda6,2-benzodithiol-3-one', 'SCHEMBL155929', 'DTXSID10388381', 'JUDOLRSMWHVKGX-UHFFFAOYSA-N', 'BCP19335', 'GEO-04361', 'AKOS005206890', 'CS-6141', '3h-1,2-benzodithiol-3-one1,1-dioxide', '3H-1,2-Benzodithio-3-one-1,1-dioxide', 'AS-15593', 'SY019459', '1lambda~6~,2-Benzodithiole-1,1,3-trione', 'HY-100951', 'B3125', 'FT-0641059', 'A835414', '3H-1,2-Benzodithiol-3-one 1,1-dioxide, >=95%', 'J-512584', '1,1-bis(oxidanylidene)-1$l^{6},2-benzodithiol-3-one', 'DB-054912', '66304-01-6', 'Beaucage reagent', '66304-01-6']	199.960186	1.09958	missing	mcebio	pluskal_mce_1D2_D13_id
YMYYQRZCCKBFBE-MDWZMJQESA-N	YMYYQRZCCKBFBE	N#CC(=Cc1cnccc1)c1c[nH]c2ccccc12	N#C/C(=C\c1cnccc1)c1c[nH]c2ccccc12	Paprotrain	['Paprotrain', '57046-73-8', 'CHEMBL3753955', '(Z)-2-(1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile', 'MKLP-2 Inhibitor', 'SCHEMBL2725524', 'SCHEMBL2725529', 'BDBM50140923', 'AKOS024458361', 'CS-6861', 'MS-23470', 'HY-101298', '2-(1H-Indol-3-yl)-3-pyridin-3-yl-acrylonitrile', '(Z)-?-(3-Pyridinylmethylene)-1H-indole-3-acetonitrile', '(2Z)-2-(1H-INDOL-3-YL)-3-(PYRIDIN-3-YL)PROP-2-ENENITRILE', 'Paprotrain', 'Paprotrain', '57046-73-8']	245.095297	3.089240000000001	positive	mcebio	pluskal_mce_1D2_D13_id
ISEYJGQFXSTPMQ-UHFFFAOYSA-N	ISEYJGQFXSTPMQ	O=C(O)CCC(CP(=O)(O)O)C(=O)O	O=C(O)CCC(CP(=O)(O)O)C(=O)O	2-(phosphonomethyl)pentanedioic acid	['2-(phosphonomethyl)pentanedioic acid', '173039-10-6', '2-PMPA', 'PMPA(NAALADaseinhibitor)', 'PMPA (NAALADase inhibitor)', 'PMPA free acid', '2-(PHOSPHONOMETHYL)-PENTANEDIOIC ACID', 'XH88WJG9LJ', 'Pentanedioic acid, 2-(phosphonomethyl)-', 'CHEMBL47009', '173039-10-6 (free acid)', 'UNII-XH88WJG9LJ', 'SCHEMBL383173', '2-PMPA(NAALADaseinhibitor)?', 'BDBM17659', 'DTXSID90436036', 'ISEYJGQFXSTPMQ-UHFFFAOYSA-N', 'HMS3267D10', 'HMS3412K10', 'HMS3676K10', 'HMS3749M13', '2-Phosphonomethyl-pentanedioic acid', 'EX-A1248', 'YGA03910', 'MFCD00940167', 'AKOS016004257', '2-PMPA, >=98% (HPLC)', 'CS-6202', 'NCGC00167723-01', '(R,S)-2-phosphonomethylpentanedioic acid', 'HY-100788', '2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID (PMPA)', 'J-010872', '2-(Phosphonomethyl)pentane-1,5-dioic acid', '2-PMPA(NAALADaseinhibitor)', '2-(Phosphonomethyl)pentane-1,5-dioicacid', '2-(phosphonomethyl)pentanedioic acid', '2-PMPA', '173039-10-6']	226.024239	-0.2702999999999999	both	mcebio	pluskal_mce_1D2_D13_id
DPDZHVCKYBCJHW-UHFFFAOYSA-N	DPDZHVCKYBCJHW	NC(=O)c1ccc(-c2nc(-c3cc4c(cc3)OCCO4)c(-c3ccccn3)[nH]2)cc1	NC(=O)c1ccc(-c2nc(-c3cc4c(cc3)OCCO4)c(-c3ccccn3)[nH]2)cc1	301836-43-1	['301836-43-1', 'D4476', 'CK1 Inhibitor', 'casein kinase I inhibitor', 'D 4476', 'D-4476', 'Casein Kinase I Inhibitor, D4476', '4-(4-(2,3-Dihydrobenzo[1,4]dioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl)benzamide', '4-(4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide', 'CHEMBL410456', '4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide', '4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide', '4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]-benzamide', '4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)1H-imidazol-2-yl]-benzamide', 'C23H18N4O3', 'K00227', '4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide', 'MLS006010815', 'SCHEMBL373737', 'GTPL5940', 'SCHEMBL22857113', 'CHEBI:91448', 'DTXSID60423554', 'EX-A538', 'BDBM476219', 'HMS3229C20', 'HMS3266B22', 'HMS3413F18', 'HMS3648M06', 'HMS3672C15', 'HMS3677F18', 'BCP09776', 'BDBM50229971', 'FD5005', 'HB2167', 'MFCD09037526', 's7642', 'AKOS024457325', 'CCG-206826', 'CCG-208141', 'CS-1080', 'US10865384, Compound D4476', 'NCGC00242498-01', 'NCGC00242498-03', 'AC-33079', 'AS-73804', 'BD162789', 'D4476, >=98% (HPLC), solid', 'DA-34920', 'HY-10324', 'SMR004701747', 'D4476 (D-4476)?', 'SR-01000946388', 'J-017815', 'SR-01000946388-1', 'BRD-K09132007-001-01-8', 'BRD-K09132007-001-04-2', 'Q27075737', 'Casein Kinase I Inhibitor, D4476 - CAS 301836-43-1', '4-[4-(2,3-dihydro-1, 4-benzodioxin-6-yl)-5-(2-pyridinyl)1H-imidazol-2-yl]-benzamide', '4-[4-(2,3-Dihydro-1,4-benzodioxin-6 -yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide', '4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)1H-imidazol-2-yl]benzamide', '4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-benzamide', '4-[4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-5-pyridin-2-yl-1h-imidazol-2-yl]benzamide', 'FT-0700282', 'D4476 (D-4476)', '301836-43-1', 'D4476', '301836-43-1']	398.13789	1.55621	both	mcebio	pluskal_mce_1D2_D13_id
KRVDMABBKYMBHG-UHFFFAOYSA-N	KRVDMABBKYMBHG	O=C(O)C1=CCNCC1	O=C(O)C1=CCNCC1	isoguvacine	['isoguvacine', '64603-90-3', '1,2,3,6-tetrahydropyridine-4-carboxylic acid', '1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid', '4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-', '1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid', 'CHEMBL39071', 'CHEBI:34799', 'YTF580771Y', 'UNII-YTF580771Y', 'AC1OEMUS', 'Spectrum_001974', 'Tocris-0235', 'Lopac-G-002', 'Spectrum3_001869', 'Biomol-NT_000254', 'Lopac0_000561', 'BSPBio_003318', 'KBioSS_002540', 'ISOGUVACINEHYDROCHLORIDE', 'DivK1c_000115', 'SCHEMBL339700', 'BPBio1_000882', 'GTPL4226', 'KBio1_000115', 'KBio2_002531', 'KBio2_005099', 'KBio2_007667', 'KBio3_002820', 'DTXSID30214855', 'KRVDMABBKYMBHG-UHFFFAOYSA-N', 'NINDS_000115', 'BDBM50032955', 'MFCD01365699', 'STK504020', 'ZINC03872953', 'AKOS006343506', 'CCG-204651', 'SB38116', 'SDCCGSBI-0050544.P003', 'IDI1_000115', 'NCGC00015456-01', 'NCGC00015456-02', 'NCGC00015456-03', 'NCGC00015456-04', 'NCGC00015456-05', 'NCGC00015456-09', 'NCGC00024509-01', 'NCGC00024509-02', 'NCGC00024509-03', 'DA-17730', '1,2,3,6-tetrahydropyridinium-4-carboxylate', 'CS-0342300', 'EN300-152783', '1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate', 'Q6085784', '1,2,3,6-Tetrahydropyridine-4-carboxylic Acid (Isoguvacine)', '4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-; 1,2,3,6-Tetrahydropyridine-4-carboxylic acid;', '74719-31-6', 'CHEBI:200075', 'ALBB-006581', 'BB 0216026', 'FT-0677185', '68547-97-7', 'Isoguvacine (hydrochloride)', 'ISOGUVACINE HYDROCHLORIDE', '1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid hydrochloride', '1,2,3,6-tetrahydropyridine-4-carboxylic acid hydrochloride', '4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-, hydrochloride', '1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid hydrochloride', 'MFCD00055192', 'Iso Guvacine Hydrochloride', '1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochloride', '1,2,3,6-TETRAHYDRO-4-PYRIDINECARBOXYLIC ACID HCL', 'SR-01000075611', 'Isoguvacine HCl', '1,2,3,6-tetrahydro-4-pyridinecarboxylicacidhydrochloride', 'Isoguvacine middot HCl', 'C6H9NO2.HCl', 'MLS000859962', 'SPECTRUM1502129', 'CHEMBL540303', 'SCHEMBL7958625', 'Isoguvacine hydrochloride, solid', '1,2,3,6-Tetrahydro-pyridine-4-carboxylic acidhydrochloride', 'DTXSID00218663', 'AMY32016', 'Tox21_500561', 'HB0883', 'AKOS015847455', 'CCG-221865', 'CS-6967', 'LP00561', 'SB38324', 'NCGC00093946-01', 'NCGC00093946-02', 'NCGC00093946-03', 'NCGC00261246-01', 'AS-31641', 'SMR000326821', 'SY012592', 'HY-100810', 'EU-0100561', 'FT-0670465', 'G-002', 'I-185', 'I0871', 'EN300-1707188', '1,2,5,6-tetrahydroisonicotinic acid hydrochloride', 'A867023', 'SR-01000075611-1', 'SR-01000075611-3', 'Z1198149390', '1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochloride.', 'isoguvacine', 'Isoguvacine (hydrochloride)', '68547-97-7']	127.063329	-0.0092999999999998	positive	mcebio	pluskal_mce_1D2_D13_id
TVJRDCQUZMGBAB-UHFFFAOYSA-N	TVJRDCQUZMGBAB	Cc1c(-c2c3c(c(C(N)=O)cc2)[nH]c2c3ccc(C(C)(C)O)c2)cccc1-n1cnc2ccccc2c1=O	Cc1c(-c2c3c(c(C(N)=O)cc2)[nH]c2c3ccc(C(C)(C)O)c2)cccc1-n1cnc2ccccc2c1=O	BMS-935177	['BMS-935177', '1231889-53-4', 'CHEMBL3918580', 'BMS935177', 'BMS 935177', '7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide', '7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide', 'CID 70647728', 'SCHEMBL12064378', 'BDBM230144', 'BCP25754', 'EX-A6931', 'BDBM50194715', 's8348', 'AKOS030629027', 'CCG-269709', 'SB18868', 'US9334290, Comparative Example 75', 'BB166433', 'MS-29334', 'HY-101793', 'CS-0021905', 'J3.544.372J', 'A16905', 'BMS-935177', 'BMS-935177', '1231889-53-4']	502.200491	4.202390000000003	both	mcebio	pluskal_mce_1D2_D13_id
ZRYMMWAJAFUANM-INIZCTEOSA-N	ZRYMMWAJAFUANM	Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O	Cc1c(-c2c3c4c(C[C@@H](C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O	BMS-986142	['BMS-986142', '1643368-58-4', 'BMS986142', 'PJX9GH268R', '(7S)-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide', 'CHEMBL3900554', '(2S,5R,3S)-6-fluoro-5-(3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl)-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide', '6-Fluoro-5-(R)-(3-(S)-(8-Fluoro-1-Methyl-2,4-Dioxo-1,2-Dihydroquinazolin-3(4h)-Yl)-2-Methylphenyl)-2-(S)-(2-Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1h-Carbazole-8-Carboxamide', 'UNII-PJX9GH268R', 'GTPL9857', 'SCHEMBL16319712', 'C32H30F2N4O4', '(2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide', 'BCP29622', 'EX-A2778', 'BDBM50194720', 'NSC828251', 's8381', 'ZB1608', 'AKOS032954006', 'AT14636', 'DB15291', 'NSC-828251', 'compound 14f [PMID: 27583770]', 'BB170197', 'MS-30322', 'HY-101856', 'CS-0022067', 'BMS 986142; BMS986142', '(2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide', '(2S,5R)-6-fluoro-5-(3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl)-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide', '73T', 'BMS 986142', 'J3.563.199B', 'BMS-986142', 'BMS-986142', '1643368-58-4']	572.223512	4.553090000000003	positive	mcebio	pluskal_mce_1D2_D13_id
GCWCGSPBENFEPE-VWLOTQADSA-N	GCWCGSPBENFEPE	O=C(NC(COc1cc2c(cc1)[nH]c(=O)[nH]2)c1ccccc1)c1cccn(Cc2cc(F)c(F)cc2)c1=O	O=C(N[C@@H](COc1cc2c(cc1)[nH]c(=O)[nH]2)c1ccccc1)c1cccn(Cc2cc(F)c(F)cc2)c1=O	PDK1 inhibitor	['PDK1 inhibitor', '1001409-50-2', 'MP7', '1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyridine-3-carboxamide', 'CHEMBL1234429', 'PDPK1 Inhibitor', '1-(3,4-Difluorobenzyl)-2-Oxo-N-{(1r)-2-[(2-Oxo-2,3-Dihydro-1h-Benzimidazol-5-Yl)oxy]-1-Phenylethyl}-1,2-Dihydropyridine-3-Carboxamide', '(R)-1-(3,4-difluorobenzyl)-2-oxo-N-(2-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)oxy)-1-phenylethyl)-1,2-dihydropyridine-3-carboxamide', '3qc4', 'SCHEMBL13306609', 'CHEBI:91373', 'DTXSID90678515', 'BDBM50361645', 'AKOS030526189', 'CS-0709', 'NCGC00346947-01', 'NCGC00346947-02', 'HY-14440', 'MS-29587', 'BRD-K09186807-001-01-6', 'Q27163238', '1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]-3-pyridinecarboxamide', '1-[(3,4-Difluorophenyl)methyl]-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide', 'N-[(R)-1-Phenyl-2-[(2-oxo-2,3-dihydro-1H-benzoimidazole-5-yl)oxy]ethyl]-1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', 'PDK1 inhibitor', 'MP7', '1001409-50-2']	516.160912	4.639320000000003	both	mcebio	pluskal_mce_1D2_D13_id
WGGFHAVVTPGHRD-UHFFFAOYSA-N	WGGFHAVVTPGHRD	NCCSSc1ccccn1	NCCSSc1ccccn1	2-(pyridin-2-yldisulfanyl)ethanamine	['2-(pyridin-2-yldisulfanyl)ethanamine', '83578-21-6', 'Pyridyldithioethylamine', 'Ethanamine, 2-(2-pyridinyldithio)-', '2-[(2-AMINOETHYL)DISULFANYL]PYRIDINE', 'Ethanamine,2-(2-pyridinyldithio)-', 'SCHEMBL127882', '2-(pyridinyldithio)ethaneamine', 'LCZC2669', 'DTXSID60232441', 'WGGFHAVVTPGHRD-UHFFFAOYSA-N', 'BCP29046', '(S)-2-Pyridylthio cysteamine, HCI', 'S-(2-Aminoethylthio)-2-thiopyridine', 'AKOS027321762', '2-(pyridin-2-yldisulfanyl)ethan-1-amine', 'BP-31083', 'PD063894', '2-(2-(pyridin-2-yl)disulfanyl)ethylamine', '2-(pyridin-2-yldisulfaneyl)ethan-1-amine', 'EN300-208709', 'G70860', '2-(2-Pyridinyldisulfanyl)ethanamine;2-(Pyridin-2-yldisulfanyl)ethanamine', '2-(2-Pyridyldithio)ethanamine', '2-(2-pyridinyldithio)-Ethanamine', 'FT-0605321', '106139-15-5', '2-(Pyridyldithio)ethylamine (hydrochloride)', '2-(2-Pyridyldithio)ethylamine Hydrochloride', '2-(pyridin-2-yldisulfanyl)ethanamine hydrochloride', '(S)-2-Pyridylthio cysteamine hydrochloride', 'Pyridine dithioethylamine hydrochloride', 'S-2-Pyridylthio Cysteamine Hydrochloride', '(S)-2-Pyridylthio cysteamine, HCl', '2-(Pyridyldithio)ethylamine hydrochloride', 's-(2-pyridylthio)cysteamine hydrochloride', '2-(pyridin-2-yldisulfanyl)ethanamine;hydrochloride', 'Pyridine dithioethylamine hydrochloride(pda-hcl)', 'Ethanamine,2-(2-pyridinyldithio)-, hydrochloride (1:1)', 'PDA.HCl', 'Pyridinedithioethylaminehydrochloride(PDA-HCl)', 'C7H11ClN2S2', 'LCWG007', 'SCHEMBL957295', '(S)-2-Pyridylthio cysteamine HCl', 'AMY21407', 'BCP08070', 'MFCD01863453', 'AKOS015909096', 'CS-6477', 'DS-5049', 'SB79816', 'AC-23484', 'HY-101794', 'A2022', 'FT-0604030', '2-(2-pyridinyldithio)ethaneamine hydrochloride', '2-(pyridin-2-yldisulfanyl)ethan-1-amine hcl', '2-(PYRIDIN-2-YLDISULFANYL)ETHANAMINE HCL', '2-(pyridin-2-yldisulfanyl) -ethyl-ammonium chloride', '2-(pyridin-2-yldisulfanyl)-ethyl-ammonium chloride', 'J-001546', 's-(2-pyridylthio)-2-mercaptoethylamine hydrochloride', '2-(pyridin-2-yldisulfanyl)ethan-1-amine hydrochloride', '2-(pyridin-2-yldisulfanyl)ethanamine hydrochloride salt', '2-(pyridin-2-yldisulfanyl)ethanamine hydrogen chloride salt', '(S)-2-Pyridylthio Cysteamine Hydrochloride(S)-2-Pyridylthio Cysteamine Hydrochloride', '2-(2-Pyridyldithio)ethylamine Hydrochloride;S-(2-Pyridylthio)cysteamine hydrochloride', '2-(pyridin-2-yldisulfanyl)ethanamine', '2-(Pyridyldithio)ethylamine (hydrochloride)', '106139-15-5']	186.02854	1.67259	positive	mcebio	pluskal_mce_1D2_D13_id
GDJANRNMFHNVOW-DCPHZVHLSA-N	GDJANRNMFHNVOW	CC(NC(=O)C1NCCC1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1	C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1	SK1-IN-1	['SK1-IN-1', '1218816-71-7', 'CHEMBL1209617', '(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-3-hydroxypyrrolidine-2-carboxamide', 'SCHEMBL1311597', 'BDBM50323217', 'NCGC00510708', 'AKOS040738366', 'CS-6936', 'MS-26745', 'HY-101805', 'G16091', '(2S,3S)-N-((S)-1-(4-(5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl)phenyl)ethyl)-3-hydroxypyrrolidine-2-carboxamide', 'SK1-IN-1', 'SK1-IN-1', '1218816-71-7']	398.231791	2.26996	both	mcebio	pluskal_mce_1D2_D14_id
CJHXBFSJXDUJHP-UHFFFAOYSA-N	CJHXBFSJXDUJHP	CC(C)(Cc1nc(-c2ncc(O)cc2)no1)C(=O)NC1=C(C(=O)O)CCCC1	CC(C)(Cc1nc(-c2ncc(O)cc2)no1)C(=O)NC1=C(C(=O)O)CCCC1	MK-6892	['MK-6892', '917910-45-3', 'PH9ZB6IRW0', 'MK 6892', 'CHEMBL1086657', '1-Cyclohexene-1-carboxylic acid, 2-((3-(3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl)-2,2-dimethyl-1-oxopropyl)amino)-', '2-{3-[3-(5-HYDROXYPYRIDIN-2-YL)-1,2,4-OXADIAZOL-5-YL]-2,2-DIMETHYLPROPANAMIDO}CYCLOHEX-1-ENE-1-CARBOXYLIC ACID', '2-[[3-[3-(5-Hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoyl]amino]cyclohexene-1-carboxylic acid', '2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid', 'UNII-PH9ZB6IRW0', '2-(3-(3-(5-Hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2,2-dimethylpropanamido)cyclohex-1-ene-1-carboxylic acid', 'GTPL5788', 'SCHEMBL4548340', 'HMS3750O15', 'BCP20984', 'EX-A2478', 'BDBM50313976', 'MFCD20528236', 'AKOS027338629', 'CS-1480', 'NCGC00378975-01', 'AC-36092', 'AS-32919', 'HY-10680', 'A917027', 'Q27086871', '2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoyl}-amino)cyclohex-1-ene-1-carboxylic acid', '2-(3-(3-(5-Hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2,2-dimethylpropanamido)cyclohex-1-enecarboxylic acid', '2-[[3-[3-(5-hydroxy-1,2-dihydropyridin-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoyl]amino]cyclohexene-1-carboxylic acid', '2-[[3-[3-(5-Hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethyl-1-oxopropyl]amino]-1-cyclohexene-1-carboxylic acid', 'MK 6892;MK6892', 'A12982', 'MK-6892', 'MK-6892', '917910-45-3']	386.15902	1.5376599999999991	both	mcebio	pluskal_mce_1D2_D14_id
AQGNHMOJWBZFQQ-UHFFFAOYSA-N	AQGNHMOJWBZFQQ	Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1	Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1	252917-06-9	['252917-06-9', 'CHIR-99021', 'CHIR99021', 'laduviglusib', 'CHIR 99021', 'CT99021', 'CT-99021', '6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile', 'GSK-3 Inhibitor XVI', 'CHIR-911', '6-[2-[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino]ethylamino]pyridine-3-carbonitrile', 'CT 99021', 'Laduviglusib (GMP)', 'FX03', 'Laduviglusib [USAN]', 'CHIR-99021 (CT99021)', 'CHR00921', '6-((2-((4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile', '234CMT4GK4', 'CHEMBL412142', '252917-06-9 (free base)', 'CHR-00921', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile', '3-Pyridinecarbonitrile, 6-((2-((4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl)amino)ethyl)amino)-', '[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile', '3-PYRIDINECARBONITRILE, 6-[[2-[[4-(2,4-DICHLOROPHENYL)-5-(5-METHYL-1H-IMIDAZOL-2-YL)-2-PYRIMIDINYL]AMINO]ETHYL]AMINO]-', '6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile', '6-[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-2-imidazolyl)-2-pyrimidinyl]amino]ethylamino]-3-pyridinecarbonitrile', 'UNII-234CMT4GK4', 'C22H18Cl2N8', 'CHIR 911', 'AQGNHMOJWBZFQQ-UHFFFAOYSA-N', '6-[(2-([4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino)ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '65C', 'Kinome_3785', 'LADUVIGLUSIB [INN]', 'SCHEMBL151139', 'GTPL8014', 'TB4423-GMP', 'CHEBI:91091', 'DTXSID90179931', 'EX-A535', 'CHIR 99021 Hydrochloride Salt', 'BCPP000285', 'HMS3295O15', 'BCP01901', 'BDBM50325983', 'HB1261', 'HY-10182G', 'MFCD11846251', 's1263', 'WHO 11473', 'AKOS015904410', 'AKOS026750421', 'AM81240', 'BCP9000520', 'CCG-269402', 'CS-0181', 'SB19266', 'CHIR-99021,CT99021', 'NCGC00250379-01', 'NCGC00250379-03', 'NCGC00250379-09', 'NCGC00250379-21', '6-[2-[[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile', 'AC-25532', 'AS-16523', 'HY-10182', 'SY016322', 'C2943', 'CHIR99021, >=98% (HPLC)', 'CS-0615620', 'FT-0700271', 'A25048', 'EN300-18520201', 'GSK-3 Inhibitor XVI - CAS 252917-06-9', 'J-015915', 'J-518185', 'BRD-K16189898-001-02-9', 'BRD-K16189898-001-04-5', 'BRD-K16189898-001-09-4', 'BRD-K16189898-001-10-2', 'BRD-K16189898-001-11-0', 'BRD-K16189898-001-15-1', 'Q27075965', '6-(2-(4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino)ethylamino)nicotinonitrile', '6-[(2-{[4-(2,4-dichlorophenyl) -5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol -2-yl)-pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)-pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino }ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3 -carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-[2,4-Dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]NH}ethyl)NH]pyridine-3-CN', '6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5 -methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile', '6-{2-[4-(2,4-dichloro-phenyl)-5-(4-methyl-1h-imidazol-2-yl)-pyrimidin-2-ylamino]-ethylamino}-nicotinonitrile', '6-{2-[4-(2,4-dichloro-phenyl)-5-(5-methyl-1h-imidazol-2-yl)-pyrimidin-2-ylamino]-ethylamino}-nicotinonitrile', 'CT99021;6-[2-[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino]ethylamino]pyridine-3-carbonitrile', '1782235-14-6', 'CHIR-99021 trihydrochloride', 'CHIR 99021 trihydrochloride', 'Laduviglusib trihydrochloride', 'CHIR-911 trihydrochloride', 'Laduviglusib (trihydrochloride)', 'CHIR-99021 (trihydrochloride)', 'LMF6N91874', '6-((2-((4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile trihydrochloride', '6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile;trihydrochloride', '3-Pyridinecarbonitrile, 6-((2-((4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl)amino)ethyl)amino)-, hydrochloride (1:3)', 'CT99021 trihydrochloride', 'C22H18Cl2N8.3HCl', 'UNII-LMF6N91874', 'CHIR-99021 3HCl', 'BCP26069', 'HB1262', 'HY-10182B', 'AKOS024458433', 'AKOS032945109', 'CS-5970', 'BS-51937', 'E77136', 'CT99021 trihydrochloride;Laduviglusib trihydrochloride', 'CHIR 99021 trihydrochloride (252917-06-9 free base)', 'CT99021 trihydrochloride;CHIR-99021 3HCl; GSK 3 inhibitor XVI; GSK 3IXV', '6-((2-((4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitriletrihydrochloride', '6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethy l]amino]-3-pyridinecarbonitrile trihydrochloride', '6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile trihydrochloride', '252917-06-9', 'CHIR-99021 (trihydrochloride)', '1782235-14-6']	464.103148	3.3089200000000014	both	mcebio	pluskal_mce_1D2_D14_id
XMSLRELXMCKGCB-DEOSSOPVSA-N	XMSLRELXMCKGCB	Cc1c(Cl)ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)cc2)c1	Cc1c(Cl)ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)cc2)c1	VU 6008667	['VU 6008667', '2092923-21-0', 'CHEMBL4062497', 'BDBM50233360', 'AKOS040740542', 'MS-27875', 'HY-101281', 'CS-0021080', 'G16824', '(9Bs)-9b-(4-chloro-3-methylphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one', '(S)-9b-(4-Chloro-3-methylphenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5(9bH)-one', 'VU 6008667', 'VU 6008667', '2092923-21-0']	438.094662	4.465970000000004	both	mcebio	pluskal_mce_1D2_D14_id
CETPWRGZGWGPSV-UHFFFAOYSA-N	CETPWRGZGWGPSV	COc1c(OC)cc(CNC(=O)CCl)cc1	COc1c(OC)cc(CNC(=O)CCl)cc1	2-chloro-N-(3,4-dimethoxybenzyl)acetamide	['2-chloro-N-(3,4-dimethoxybenzyl)acetamide', '65836-72-8', 'DKM 2-93', '2-chloro-N-[(3,4-dimethoxyphenyl)methyl]acetamide', 'Acetamide, 2-chloro-N-((3,4-dimethoxyphenyl)methyl)-', '2-Chloro-N-((3,4-dimethoxyphenyl)methyl)acetamide', '2-Chloro-N-(3,4-dimethoxy-benzyl)-acetamide', 'BRN 2857211', 'DKM2-93', 'N-(Dimethoxy-3,4 benzyl)-chloroacetamide [French]', 'N-(Dimethoxy-3,4 benzyl)-chloroacetamide', 'SCHEMBL20456221', 'DTXSID40216022', 'BCP32598', 'EX-A3397', 'BBL017809', 'DKM 2-93?', 'MFCD01733639', 's5841', 'STK482932', 'AKOS000431319', 'CS-6514', 'SB76858', 'VS-06510', 'HY-101836', 'EN300-02028', 'G13053', 'Z56891246', 'ALBB-002389', 'N-(3,4-Dimethoxybenzyl)-2-chloroacetamide', '2-chloro-N-(3,4-dimethoxybenzyl)acetamide', 'DKM 2-93', '65836-72-8']	243.066221	0.5792699999999997	missing	mcebio	pluskal_mce_1D2_D14_id
JNAHVYVRKWKWKQ-CYBMUJFWSA-N	JNAHVYVRKWKWKQ	CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1	C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1	Veliparib	['Veliparib', '912444-00-9', 'ABT-888', 'ABT 888', 'ABT-888 (Veliparib)', 'Veliparib free base', '(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo[d]imidazole-4-carboxamide', '2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide', '2-[(2R)-2-methyl-2-pyrrolidinyl]-1H-benzimidazole-7-carboxamide', 'CHEBI:62880', '2-[(R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide', '(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo[d]imidazole-7-carboxamide', 'PARP-1 INHIBITOR ABT-888', 'Veliparib (ABT-888 hydrochloride)', '912444-00-9 (free base)', '01O4K0631N', '(2r)-2-(7-Carbamoyl-1h-Benzimidazol-2-Yl)-2-Methylpyrrolidinium', '2-((r)-2-methylpyrrolidin-2-yl)-1h-benzimidazole-4-carboxamide', 'Veliparib (ABT-888)', '2-((2r)-2-methyl-2-pyrrolidinyl)-1h-benzimidazole-7-carboxamide', 'NSC-737664', 'Veliparib [USAN:INN]', '2-((2R)-2-methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide', 'MFCD16661059', 'UNII-01O4K0631N', '78P', '2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benimidazole-4-', 'VELIPARIB [INN]', 'VELIPARIB [JAN]', 'VELIPARIB [USAN]', 'ABT888 (free base)', '(R)-2-(2-Methylpyrrolidin-2-yl)-1H-benimidazole-4-carboxamide (VELIPARIB)', 'VELIPARIB [WHO-DD]', 'benzimidazole carboxamide, 3a', 'MLS006010184', 'Veliparib (JAN/USAN/INN)', 'SCHEMBL422318', 'CHEMBL506871', 'GTPL7417', 'BDBM27135', 'ABT-695', 'DTXSID90238456', 'EX-A001', 'BDBM209932', '2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide', 'NSC737664', 'NSC752840', 's1004', 'AKOS015951440', 'AKOS017343746', 'CCG-264771', 'CS-0076', 'DB07232', 'EX-7209', 'NSC 737664', 'NSC-752840', 'SB16480', 'NCGC00250404-01', 'NCGC00250404-15', 'AC-23330', 'AS-19397', 'HY-10129', 'SMR004701290', 'NS00072993', 'A24888', 'D09692', 'A 861695', 'A-861695', 'J-505211', 'Q7919041', 'BRD-K87142802-001-02-7', '1H-Benzimidazole-4-carboxamide, 2-((2R)-2-methyl-2-pyrrolidinyl)-', '2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benimidazole-4-carboxamide', '2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide', '2-[(R)-2-Methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide;', '1H-BENZIMIDAZOLE-7-CARBOXAMIDE, 2-((2R)-2-METHYL-2-PYRROLIDINYL)-', 'ABT888', 'Veliparib', 'Veliparib', '912444-00-9']	244.132411	0.7225599999999999	both	mcebio	pluskal_mce_1D2_D14_id
HHFBDROWDBDFBR-UHFFFAOYSA-N	HHFBDROWDBDFBR	O=C(O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c4c(ccc(Cl)c4)-c3n2)cc1	O=C(O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c4c(ccc(Cl)c4)-c3n2)cc1	MLN8054	['MLN8054', '869363-13-3', 'MLN-8054', 'MLN 8054', '4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid', '4-((9-chloro-7-(2,6-difluorophenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)benzoic acid', '4-(9-chloro-7-(2,6-difluorophenyl)-5H-benzo[e]pyrimido[5,4-c]azepin-2-ylamino)benzoic acid', 'BX854EHD63', 'CHEMBL259084', '4-{[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid', '1203588-98-0', 'Benzoic acid, 4-((9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-', '4-((9-chloro-7-(2,6-difluorophenyl)-5h-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)benzoic acid', '4-((9-chloro-7-(2,6-difluorophenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)benzoic acid.', 'ZZL', 'UNII-BX854EHD63', 'Kinome_1204', 'MLS006011043', 'SCHEMBL621589', 'GTPL5696', 'BDBM31093', 'CHEBI:91366', 'DTXSID10235987', 'cid_11712649', 'MLN 8054 [WHO-DD]', 'HMS3265K23', 'HMS3265K24', 'HMS3265L23', 'HMS3265L24', 'HMS3654C21', 'AMY15199', 'BCP02261', 'NSC800799', 's1100', 'AKOS022177375', 'CCG-269512', 'CS-0010', 'DB13061', 'NSC-800799', 'SB19104', 'NCGC00346488-01', 'NCGC00346488-06', '4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-4-yl]amino}benzoic acid', 'AS-74414', 'HY-10180', 'SMR004700647', 'FT-0672434', 'NS00071591', 'SW219643-1', 'A25332', 'J-513180', 'US8853193, 32-40', 'BRD-K83963101-001-01-0', 'Q27087283', 'Z2037281111', '4-(9-Chloro-7-(2,6-difluorophenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-ylamino)benzoic acid', '4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid', '4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0(2),?]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-4-yl]amino}benzoic acid', 'EC-000.2342', 'MLN8054', 'MLN8054', '869363-13-3']	476.08516	4.507920000000003	positive	mcebio	pluskal_mce_1D2_D14_id
XKHPEMKBJGUYCM-UHFFFAOYSA-N	XKHPEMKBJGUYCM	CCOC(=O)c1cc2ccccc2oc1=O	CCOC(=O)c1cc2ccccc2oc1=O	1846-76-0	['1846-76-0', 'Ethyl coumarin-3-carboxylate', 'Ethyl 3-coumarincarboxylate', 'Ethyl 2-oxo-2H-chromene-3-carboxylate', '3-Ethoxycarbonylcoumarin', 'ethyl 2-oxochromene-3-carboxylate', '3-Carbethoxycoumarin', 'Ethylcoumarin-3-carboxylate', 'Coumarin-3-carboxylic acid ethyl ester', '2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 2-OXO-, ETHYL ESTER', '1,2-Benzopyran-2-one-3-carboxylic acid, ethyl ester', '27EAZ97E5V', 'NSC-620', 'MFCD00016964', 'NSC 620', 'BRN 0200147', '3-carboethoxycoumarin', 'Maybridge1_001094', 'UNII-27EAZ97E5V', 'CHEMBL591436', 'FC16', 'NSC620', 'SCHEMBL6243624', '2-OXO-2H, ETHYL ESTER', 'HMS544J16', 'XKHPEMKBJGUYCM-UHFFFAOYSA-', 'DTXSID70171594', 'Ethyl 3-coumarincarboxylate, 99%', 'AMY25106', 's9336', 'STK721837', 'AKOS002664637', 'CCG-244048', 'CS-W014797', 'HY-W014081', 'PS-5756', 'SDCCGMLS-0065851.P001', 'SY048423', 'Ethyl 2-oxo-2H-chromene-3-carboxylate #', '1ST164124', 'DB-044537', 'E0992', 'Propionic acid 2-oxo-2H-chromen-3-yl ester', '2-oxo-chromene-3-carboxylic acid ethyl ester', 'A812880', 'AJ-333/36116059', 'ETHYL 2-OXO-2H-1-BENZOPYRAN-3-CARBOXYLATE', 'ETHYL 2H-1-BENZOPYRAN-2-OXO-3-CARBOXYLATE', 'ETHYL 2H-2-OXO-1-BENZOPYRAN-3-CARBOXYLATE', 'J-011833', '2-OXO-2H-1-BENZOPYRAN-3-CARBOXYLIC ACID ETHYL ESTER', 'InChI=1/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3', 'FT-0625770', '2H-1-Benzopyran-3-carboxylicacid, 2-oxo-, ethyl ester', 'ALBB-036325', '2-[4-(4-Chlorophenoxy)phenoxy]propanoicacid', '1846-76-0', 'Ethyl 3-coumarincarboxylate', '1846-76-0']	218.057909	2.3864600000000005	positive	mcebio	pluskal_mce_1D2_D14_id
CIWBSHSKHKDKBQ-DUZGATOHSA-N	CIWBSHSKHKDKBQ	O=C1OC(C(O)CO)C(O)=C1O	O=C1O[C@H]([C@H](O)CO)C(O)=C1O	Erythorbic acid	['Erythorbic acid', 'Isoascorbic acid', 'D-Araboascorbic acid', '89-65-6', 'D-Isoascorbic acid', 'Araboascorbic acid', 'D-Erythorbic acid', 'Isovitamin C', 'D-(-)-Isoascorbic acid', 'Saccharosonic acid', 'Glucosaccharonic acid', '2,3-Didehydro-D-erythro-hexono-1,4-lactone', 'FEMA No. 2410', '(R)-5-((R)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Erycorbin', 'Neo-cebicure', 'D-erythro-Hex-2-enonic acid, .gamma.-lactone', 'D-erythro-hex-2-enonic acid gamma-lactone', 'DTXSID6026537', 'CHEBI:51438', '(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one', 'D-ASCORBIC ACID, ISO', 'D-erythro-hex-2-enono-1,4-lactone', '311332OII1', 'D(-)-Isoascorbic Acid (Erythorbic Acid)', '(2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one', 'Mercate 5', 'Erythroascorbic acid, D-', 'MFCD00005378', 'FEMA Number: 2410', 'CCRIS 6568', 'HSDB 584', 'Erythorbic acid [NF]', 'NSC 8117', 'D-erythro-3-Oxohexonic acid lactone', 'EINECS 201-928-0', 'D-erythro-3-Ketohexonic acid lactone', '3-Oxohexonic acid lactone, D-erythro-', 'BRN 0084271', 'NSC-8117', '3-Keto-D-erythro-hexonic acid gamma-lactone', 'Hex-2-enonic acid gamma-lactone, D-erythro-', '(5R)-5-((1R)-1,2-DIHYDROXYETHYL)-3,4-DIHYDROXYFURAN-2(5H)-ONE', 'UNII-311332OII1', 'D-soascorbic acid', '(5R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (D-Isoascorbic Acid); Ascorbic Acid Impurity F; Sodium Ascorbate Impurity F', 'd-iso-ascorbic acid', 'ERYTHORBATE', 'ISOASCORBIC-ACID', 'D-erythro-Hex-2-enonic acid, g-lactone', '1f9g', 'E315', 'D-Erythro-hex-2-enonic acid, gamma-lactone,', 'EC 201-928-0', 'SCHEMBL18678', 'ERYTHORBIC ACID [II]', '5-18-05-00026 (Beilstein Handbook Reference)', 'ERYTHORBIC ACID [FCC]', 'ISOASCORBIC ACID [MI]', 'ERYTHORBIC ACID [FHFI]', 'ERYTHORBIC ACID [HSDB]', 'ERYTHORBIC ACID [INCI]', 'CHEMBL486293', 'DTXCID306537', 'INS NO.315', 'SCHEMBL3700961', 'ERYTHORBIC ACID [MART.]', 'ERYTHORBIC ACID [USP-RS]', 'INS-315', 'D-(-)-Isoascorbic acid, 98%', 'HY-N7079', 'Tox21_201111', 'AC8021', 'AKOS015856346', 'D-erythro-hex-2-enoic acid ?-lactone', 'CAS-89-65-6', 'NCGC00258663-01', 'D-erythro-Hex-2-enoic acid gamma-lactone', 'D-Isoascorbic acid, >=99%, FCC, FG', 'A0520', 'CS-0014152', 'E-315', 'NS00079026', 'D(-?)?-?Isoascorbic Acid (Erythorbic Acid)', 'ASCORBIC ACID IMPURITY F [EP IMPURITY]', 'C20364', 'EN300-251979', 'A843272', 'Q424531', 'D-Isoascorbic acid 1000 microg/mL in Acetonitrile', 'J-506944', 'Z1255372411', '7179C406-7CCF-4C07-9125-AA71E28FB983', 'Erythorbic acid, United States Pharmacopeia (USP) Reference Standard', '(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one', '(5R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (D-Isoascorbic Acid)', '(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)', '6381-77-7', 'Sodium erythorbate', 'Sodium isoascorbate', 'Isoascorbic acid sodium salt', 'Eribate N', 'Erythorbic Acid Sodium Salt', 'D-Sodiumisoascorbiate', 'Araboascorbic acid, monosodium salt, D-', 'Sodium D-isoascorbate', 'Erythorbate, sodium', 'BZ468R6XRD', 'E316', 'DTXSID5020570', 'Erythorbic acid, sodium salt', 'Isona', 'Neo-cebitate', 'sodium;(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate', 'Mercate 20', 'D-Isoascorbate', 'CCRIS 2517', 'HSDB 741', 'EINECS 228-973-9', 'D-Erythro-hex-2-enonic acid, gamma-lactone, monosodium salt', 'UNII-BZ468R6XRD', 'Isoascorbic acid, sodium salt', 'Monosodium D-erythro-hex-2-enonic acid gamma-lactone', 'OZOBAN', 'Isoascorbate C sodium', '2,3-Didehydro-3-O-sodio-D-erythro-hexono-1,4-lactone', 'Sodium D-Araboascorbate', 'Hex-2-enonic acid gamma-lactone, D-erythro-, monosodium salt', 'SODIUM-ISOASCORBATE', 'EC 228-973-9', 'Sodium erythorbate (1:1)', 'DTXCID90570', 'INS NO.316', 'CHEMBL2309028', 'HY-N7079A', 'D-Araboascorbic Acid Sodium Salt', 'SODIUM ERYTHORBATE [HSDB]', 'SODIUM ERYTHORBATE [INCI]', 'Araboascorbic acid monosodium salt', 'SODIUM ERYTHORBATE [MART.]', 'INS-316-', 'Tox21_300159', 'MFCD00067298', 'NSC819226', 's5133', 'CCG-266566', 'NSC-819226', 'NCGC00254156-01', 'CAS-6381-77-7', 'CS-0030745', 'E-316', 'I0232', 'Q417003', 'D-erythro-Hex-2-enonic acid, gamma-lactone, sodium salt (1:1)', 'Sodium (R)-2-((R)-1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate', 'D-Isoascorbic acid (sodium); D-Araboascorbic acid (sodium)', 'Erythorbic acid', 'Sodium erythorbate', '6381-77-7']	176.032088	-1.4073999999999995	missing	mcebio	pluskal_mce_1D2_D14_id
PUPKKEQDLNREIM-QNSQPKOQSA-N	PUPKKEQDLNREIM	CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O	Kaempferitrin	['Kaempferitrin', 'Lespenefril', '482-38-2', 'Lespedin', 'Lespenephryl', 'Kaempferol 3,7-dirhamnoside', 'lespenephril', 'Kaempferol 3,7-bisrhamnoside', 'UNII-VPV01U3R59', 'kaempferol-3,7-O-alpha-L-dirhamnoside', 'BRN 0073958', 'KAEMFERITRIN', 'VPV01U3R59', 'CHEBI:68883', 'Kaempferol-dirhamnoside', '3,7-Bis((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'CHEMBL251766', '4H-1-Benzopyran-4-one, 3,7-bis((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-', 'DTXSID90197458', '4-18-00-03292 (Beilstein Handbook Reference)', '5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one', 'kaempferol 3,7-di-O-alpha-L-rhamnoside', '3,7-bis-(alpha-6-deoxymannopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one', '5-Hydroxy-2-(4-hydroxyphenyl)-3,7-bis(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Karempferitrin', '3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside', '3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside', 'LESPEDIN [WHO-DD]', 'kaempferol-3,7-dirhamnoside', 'SCHEMBL571402', 'kaempferol 3-O-alpha-L-rhamnopyranosyl-7-O-alpha-L-rhamnopyranoside', 'MEGxp0_000567', 'ACon1_000073', 'GTPL13277', 'Kaempferitrin, >=97% (NMR)', 'DTXCID00119949', 'HY-N0628', 'BDBM50331856', 's9112', 'AKOS032962036', 'CCG-270118', 'kaempferol-3,7-O-(alpha)-dirhamnoside', 'NCGC00168820-01', 'AC-34729', 'AS-56461', 'KAEMPFEROL 3,7-DIRHAMNOSIDE [MI]', 'kaempferol-3,7-bis-O-alpha-L-rhamnoside', 'XK161839', 'DB-326537', 'CS-0009620', 'C16981', 'Q6345965', 'BRD-K45884135-001-01-5', 'kaempferol-3-O-alpha-L-rhamnopyranoside-7-O-alpha-L-rhamnopyranoside', '4H-1-BENZOPYRAN-4-ONE, 3,7-BIS((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-', '7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside', 'MFCD01662671', 'Lespedin; Lespenephryl', 'Kaempferitrin', 'Kaempferitrin', '482-38-2']	578.163556	-2.4743899999999983	both	mcebio	pluskal_mce_1D2_D14_id
AFHJQYHRLPMKHU-OSYMLPPYSA-N	AFHJQYHRLPMKHU	O=C1c2c(cccc2O)C(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	O=C1c2c(cccc2O)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1c(O)cc(CO)c2	aloin	"['aloin', '1415-73-2', 'Aloin A', 'Barbaloin', 'Barbaloin A', 'CHEBI:2991', 'Aloinum', 'DTXSID0045967', '648RW354S9', 'CHEMBL2103763', 'DTXCID8025967', 'MFCD00151160', '1,8-Dihydroxy-3-hydroxymethyl-10-(6-hydroxymethyl-3,4,5-trihydroxy-2-pyranyl)anthrone', '9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-', 'Aloin [BAN]', 'NSC-407305', '(S)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-one', '5133-19-7', 'UNII-648RW354S9', 'Aloin-A', 'EINECS 215-808-0', 'NSC 227189', 'NSC 631263', '1,8-Dihydroxy-10-(beta-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracenone', '(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one', '(1S)-1,5-anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol', '8015-61-0', 'Aloin, from Curacao aloe, ~50%', 'NSC227189', 'NSC631263', '10-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone', 'NSC 758464', '9(10H)-Anthracenone, 10-.beta.-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-', 'Barbaloin,(S)', 'NCGC00183867-01', 'Aloin (Barbaloin)', '(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one', '(1S)-1,5-anhydro-1-((9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl)-D-glucitol', 'Aloin, analytical standard', 'ALOIN A [MI]', 'DSSTox_CID_25967', 'DSSTox_RID_82951', 'DSSTox_GSID_48755', 'SCHEMBL14837254', '10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone,(R)-', 'AFHJQYHRLPMKHU-OSYMLPPYSA-N', 'HY-N0123', 'Tox21_111495', 'Tox21_113216', 'BDBM50598137', 's2375', 'AKOS022168218', 'CCG-268870', 'CS-3707', '(R)-10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one', '9(10H)-Anthracenone, 10-.beta.-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (S)-', 'NCGC00183867-02', 'NCGC00183867-06', '1ST40341', 'TS-07631', 'CAS-1415-73-2', 'CAS-8015-61-0', 'NS00066971', 'H10347', 'A807778', 'Q413888', 'Aloin, from Aloe barbadensis Miller leaves, >=97%', 'Aloin, United States Pharmacopeia (USP) Reference Standard', '(10S)-10-beta-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE', '10-.BETA.-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone-, 10(S)-', '(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one', '(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one;Aloin', '(10S)-10-.BETA.-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE', '9(10H)-ANTHRACENONE, 10-beta-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-, (S)-', 'Ugandaloin', 'Cafaloin', 'Jafaloin', 'Socaloin', '20226-90-8', 'NSC407305', '1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one', '73649-93-1', 'Aloin-B;Isobarbaloin', '1,5-anhydro-1-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]hexitol', '9(10H)-Anthracenone, 10-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10R)-', 'NSC374116', 'NSC374117', 'ALOINE A', 'ALOINE B', ""10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone"", 'MLS006011832', 'CHEMBL123026', 'Aloin-A; Barbaloin-A;Barbaloin', 'SCHEMBL13990758', 'DTXSID70859643', 'Aloin-A; Barbaloin-A;Isobarbaloin', 'BCP13735', 'BCP25762', 'BBL028189', 'STL146381', 'AKOS005720865', 'NSC-227189', 'NSC-374116', 'NSC-374117', 'NSC-631263', 'NCI60_001856', 'NCI60_003874', 'SMR004703497', 'VS-08686', 'DB-050215', 'FT-0622064', 'ANTHRONE,8-DIHYDROXY-3-(HYDROXYMETHYL)', '10-b-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone, 9CI', '1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one', 'Aloin(mixture of A&B)', 'aloin', 'Aloin(mixture of A&B)', '8015-61-0']"	418.126382	-2.08957	missing	mcebio	pluskal_mce_1D2_D15_id
VQSZIPCGAGVRRP-UHFFFAOYSA-N	VQSZIPCGAGVRRP	CC(C)n1c(=O)n(C)c2c1c1cc(-c3cnc(OCCCN4CCCCC4)cc3)c(F)cc1nc2	CC(C)n1c(=O)n(C)c2c1c1cc(-c3cnc(OCCCN4CCCCC4)cc3)c(F)cc1nc2	AZD1390	['AZD1390', '2089288-03-7', 'AZD-1390', '7-fluoro-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)pyridin-3-yl]-1-propan-2-ylimidazo[4,5-c]quinolin-2-one', 'CI43QFE22O', 'Azd 1390', '7-fluoro-1-isopropyl-3-methyl-8-(6-(3-(piperidin-1-yl)propoxy)pyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one', '2H-Imidazo(4,5-C)quinolin-2-one, 7-fluoro-1,3-dihydro-3-methyl-1-(1-methylethyl)-8-(6-(3-(1-piperidinyl)propoxy)-3-pyridinyl)-', '7-Fluoro-1-isopropyl-3-methyl-8-(-(3-(1-piperidinyl)propoxy)-3-pyridinyl)-1,3-dihydro-2himidazo(4,5-C)quinolin-2-one', '7-fluoro-1-isopropyl-3-methyl-8-(6-(3-(piperidin-1-yl)propoxy)pyridin-3-yl)-1H-imidazo[4,5-c]quinolin-2(3H)-one', 'UNII-CI43QFE22O', 'CHEMBL4594429', 'SCHEMBL18631972', 'C27H32FN5O2', 'GTPL11277', 'AZD 1390 [WHO-DD]', 'EX-A2670', 'BDBM50565800', 'NSC803789', 's8680', 'ZB1512', 'AKOS037515647', 'CCG-269518', 'CS-8217', 'NSC-803789', 'AC-36283', 'BS-15814', 'HY-109566', 'D80599', '7-fluoro-1-isopropyl-3-methyl-8-{6-[3-(piperidin-1-yl)propoxy]pyridin-3-yl}imidazo[4,5-c]quinolin-2-one', 'A16798', 'AZD1390', 'AZD1390', '2089288-03-7']	477.254003	4.125620000000003	positive	mcebio	pluskal_mce_1D2_D15_id
JJWLXRKVUJDJKG-VIFPVBQESA-N	JJWLXRKVUJDJKG	O=c1nc(C2CCCN2)[nH]c2c1oc1c2cc(Cl)cc1	O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1c2cc(Cl)cc1	2062200-97-7	['2062200-97-7', 'XL413 (hydrochloride)', '1169562-71-3', 'BMS-863233 hydrochloride', 'XL413 hydrochloride', 'BMS-863233', 'XL 413 hydrochloride', '(S)-8-chloro-2-(pyrrolidin-2-yl)benzofuro[3,2-d]pyrimidin-4(3H)-one hydrochloride', 'JG305JRH1Z', 'Benzofuro(3,2-d)pyrimidin-4(3H)-one, 8-chloro-2-((2S)-2-pyrrolidinyl)-, monohydrochloride', 'BMS 863233', 'UNII-JG305JRH1Z', 'BMS-863233 (XL-413)', 'BMS-863233 HCl salt', 'XL413-hydrochloride', 'Xl413 HCl', 'BMS 863233 hydrochloride', 'BMS863233 HCl', 'SCHEMBL1850034', 'EX-A246', 'DTXSID301337269', 'BCP08741', 'HY-15260A', 'MFCD28023577', 's7547', 'AKOS025147371', 'CCG-267761', 'CS-1957', 'AS-56982', 'J-690040', 'Q27281494', '(S)-8-Chloro-2-(pyrrolidin-2-yl)benzofuro[3,2-d]pyrimidin-4(3H)-one xhydrochloride', '8-Chloro-2-(2S)-2-pyrrolidinylbenzofuro[3,2-d]pyrimidin-4(3H)-one hydrochloride', '8-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride', '8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one hydrochloride', '8-Chloro-2-[(2S)-2-pyrrolidinyl][1]benzofuro[3,2-d]pyrimidin-4(1H)-one hydrochloride (1:1)', '2062200-97-7', 'XL413 (hydrochloride)', '2062200-97-7']	289.061804	2.7355400000000003	both	mcebio	pluskal_mce_1D2_D15_id
DMBYYIJBPDWQFF-SCFUHWHPSA-N	DMBYYIJBPDWQFF	O=P(O)(O)CP(=O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O	O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	PSB-12379	['PSB-12379', 'PSB-12379 disodium', '1802226-78-3', 'CHEMBL4755577', 'N6-benzyl-(alpha,beta)-methylene-ADP', '[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid', 'SCHEMBL23431307', 'BDBM50546335', 'AKOS040735656', 'CS-7892', 'HY-100747', 'F85579', '(1-Deoxy-1-(6-benzylamino-9H-purine-9-yl)-beta-D-ribofuranose-5-O-yl)phosphonylmethylphosphonic acid', 'PSB-12379', 'PSB-12379', '1802226-78-3']	515.097101	-0.4689400000000004	negative	mcebio	pluskal_mce_1D2_D15_id
RXZMYLDMFYNEIM-UHFFFAOYSA-N	RXZMYLDMFYNEIM	CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2	CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2	Milciclib	['Milciclib', 'PHA-848125', '802539-81-7', 'PHA 848125', 'Milciclib [INN]', 'Milciclib (PHA-848125)', 'UNII-688000M8S8', '4,5-dihydro-N,1,4,4-tetramethyl-8-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-1H-Pyrazolo[4,3-h]quinazoline-3-carboxamide', 'N,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide', '688000M8S8', 'MMV676602', '1H-Pyrazolo(4,3-h)quinazoline-3-carboxamide, 4,5-dihydro-n,1,4,4-tetramethyl-8-((4-(4-methyl-1-piperazinyl)phenyl)amino)-', 'N,1,4,4-tetramethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrazolo[4,3-h]quinazoline-3-carboxamide', 'n,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1h-pyrazolo(4,3-h)quinazoline-3-carboxamide', 'N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)phenyl]amino}-4,5-Dihydro-1h-Pyrazolo[4,3-H]quinazoline-3-Carboxamide', 'PHA848125', '4,5-Dihydro-n,1,4,4-Tetramethyl-8-((4-(4-Methyl-1-piperazinyl)phenyl)amino)-1h-pyrazolo(4,3-h)quinazoline-3-carboxamide', 'P48', 'Milciclib; PHA 848125', 'MLS006011032', 'SCHEMBL619139', 'CHEMBL564829', 'GTPL7938', 'BDBM31545', 'DTXSID80230186', 'RXZMYLDMFYNEIM-UHFFFAOYSA-N', 'BCPP000109', 'HMS3656P21', 'BCP01918', 'EX-A2135', 'NSC800792', 's2751', 'AKOS030231455', 'CCG-269340', 'CS-0579', 'NSC-800792', 'SB16657', 'NCGC00346673-01', 'NCGC00346673-05', 'AC-35945', 'AS-56203', 'HY-10424', 'SMR004700646', 'FT-0732566', 'SW219949-1', 'D82291', 'pyrazolo[4,3-h]quinazoline-3-carboxamide, 28', 'SR-05000022565', 'J-523919', 'SR-05000022565-1', 'PHA-848125,CAS:802539-81-7', 'Q27086363', '8-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,4,4-trimethyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid methylamide', 'N,1,4,4-tetramethyl-8-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide', 'PHA-848125 - Milciclib', 'DB-075668', 'Milciclib', 'Milciclib', '802539-81-7']	460.269908	0.8798200000000018	positive	mcebio	pluskal_mce_1D2_D15_id
SZNYUUZOQHNEKB-UHFFFAOYSA-N	SZNYUUZOQHNEKB	Cc1ncc(Nc2ncc3CN(c4c(C)ccc(NC(=O)c5cc(C(F)(F)F)ccc5)c4)C(=O)N(C)c3n2)cc1	Cc1ncc(Nc2ncc3CN(c4c(C)ccc(NC(=O)c5cc(C(F)(F)F)ccc5)c4)C(=O)N(C)c3n2)cc1	GNF-7	['GNF-7', '839706-07-9', 'BENZAMIDE, N-[3-[1,4-DIHYDRO-1-METHYL-7-[(6-METHYL-3-PYRIDINYL)AMINO]-2-OXOPYRIMIDO[4,5-D]PYRIMIDIN-3(2H)-YL]-4-METHYLPHENYL]-3-(TRIFLUOROMETHYL)-', 'GNF 7', 'CHEMBL1214141', 'N-(4-Methyl-3-(1-methyl-7-((6-methylpyridin-3-yl)amino)-2-oxo-1,2-dihydropyrimido[4,5-d]pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide', 'N-(4-methyl-3-(1-methyl-7-((6-methylpyridin-3-yl)amino)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl)phenyl)-3-(trifluoromethyl)benzamide', 'N-(4-METHYL-3-{1-METHYL-7-[(6-METHYLPYRIDIN-3-YL)AMINO]-2-OXO-4H-[1,3]DIAZINO[4,5-D]PYRIMIDIN-3-YL}PHENYL)-3-(TRIFLUOROMETHYL)BENZAMIDE', 'CID 11478363', '-GNF 7', 'SCHEMBL3135042', 'EX-A826', 'SZNYUUZOQHNEKB-UHFFFAOYSA-N', 'BCP17217', 'BDBM50323777', 'MFCD18251569', 's8140', 'AKOS025291029', 'CCG-269989', 'CS-5551', 'PB34926', 'NCGC00476210-01', 'AC-32985', 'AS-78293', 'HY-10943', 'N-[4-methyl-3-[1-methyl-7-[(6-methylpyridin-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide', 'DS-017358', 'A864191', 'N-(4-Methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido[4,5-d]pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide', 'N-(4-methyl-3-{1-methyl-7-[(6-methylpyridin-3-yl)amino]-2-oxo-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-3-yl}phenyl)-3-(trifluoromethyl)benzamide', 'N-[3-[1,4-Dihydro-1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxopyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl]-3-(trifluoromethyl)-benzamide', 'GNF7', 'Benzamide,N-[3-[1,4-dihydro-1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxopyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl]-3-(trifluoroMethyl)-', 'N-[3-[1,4-Dihydro-1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxopyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide', 'GNF-7', 'GNF-7', '839706-07-9']	547.194358	3.9029400000000014	both	mcebio	pluskal_mce_1D2_D15_id
JDBCWSHYEQUBLW-AATRIKPKSA-N	JDBCWSHYEQUBLW	COc1cc(C=Cc2c(OC)cc(OC)cc2)cc(OC)c1	COc1cc(/C=C/c2c(OC)cc(OC)cc2)cc(OC)c1	24144-92-1	"['24144-92-1', 'tms', '(E)-1-(3,5-Dimethoxystyryl)-2,4-dimethoxybenzene', ""2,3',4,5'-tetramethoxystilbene"", ""2,4,3',5'-tetramethoxystilbene"", '20578-92-1', ""(E)-2,3',4,5'-tetramethoxystilbene"", 'CHEMBL46909', 'Benzene, 1-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2,4-dimethoxy-', '1-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2,4-dimethoxybenzene', '1-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2,4-dimethoxy-benzene', 'SR-01000597603', '1-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene', 'Oxyresveratrol tetramethyl ether', ""3,5,2',4'-tetramethoxy-trans-stilbene"", 'SCHEMBL4366766', 'CHEBI:92804', 'GTPL12963', 'JDBCWSHYEQUBLW-AATRIKPKSA-N', 'DTXSID101186212', 'HMS3412F17', 'HMS3648A21', 'HMS3676F17', 'BCP21292', 'EX-A1015', 'BDBM50108052', 'MFCD03428621', 'AKOS015967529', 'CS-5626', ""Stilbene, 2,3',4,5'-tetramethoxy-"", ""Trans-2,3',4,5'-tetramethoxystilbene"", ""trans-2,4,3',5'-tetramethoxystilbene"", 'AC-35369', 'AS-71536', 'HY-19340', ""trans-2,4,3'',5''-tetramethoxystilbene"", 'DB-344807', 'A912947', ""2,4,3',5'-tetramethoxystilbene, >=98% (HPLC)"", 'J-015362', 'SR-01000597603-1', 'SR-01000597603-2', 'BRD-K45988865-001-01-0', ""(E)-4,5'-(ethene-1,2-diyl)bis(1,3-dimethoxybenzene)"", '1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2,4-dimethoxybenzene', '3,5,2 inverted exclamation mark ,4 inverted exclamation mark -Tetramethoxystilbene', ""3,5,2',4'-Tetramethoxystilbene"", '1-[2,(3,5-Dimethoxyphenyl)ethenyl]-2,4-dimethoxybenzene', '1-(3,5-Dimethoxystyryl)-2,4-dimethoxybenzene', '24144-92-1', 'TMS', '24144-92-1']"	300.136159	1.93234	positive	mcebio	pluskal_mce_1D2_D15_id
ZPLBXOVTSNRBFB-UHFFFAOYSA-N	ZPLBXOVTSNRBFB	COC(=O)c1cc(NC(=O)c2cc(OC)ccc2)c(N2CCN(C)CC2)cc1	COC(=O)c1cc(NC(=O)c2cc(OC)ccc2)c(N2CCN(C)CC2)cc1	890190-22-4	['890190-22-4', 'WDR5-0103', 'WDR5 0103', '3-[(3-Methoxybenzoyl)amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester', 'Methyl 3-(3-methoxybenzamido)-4-(4-methylpiperazin-1-yl)benzoate', 'Methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate', 'CHEMBL3906778', 'WD-Repeat Protein 5-0103', 'SCHEMBL20214096', 'EX-A918', 'BCP24157', 'BDBM50195371', 'MFCD07086826', 's2184', 'STK892274', 'AKOS000474749', 'CS-5228', 'NCGC00384201-02', 'AC-35266', 'BS-17878', 'HY-19347', 'DB-304315', 'N10971', 'A903601', 'Q27450989', 'WDR5-0103;WDR50103;WD-Repeat Protein 5-0103', 'methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methyl-1-piperazinyl)benzoate', 'methyl 3-{[(3-methoxyphenyl)carbonyl]amino}-4-(4-methylpiperazin-1-yl)benzoate', '0BW', 'FT-0700398', 'WDR-5-0103', '890190-22-4', 'WDR5-0103', '890190-22-4']	383.184506	1.1528500000000004	positive	mcebio	pluskal_mce_1D2_D15_id
KYAKGJDISSNVPZ-UHFFFAOYSA-N	KYAKGJDISSNVPZ	Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O	Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O	Etofylline clofibrate	"['Etofylline clofibrate', 'THEOFIBRATE', '54504-70-0', 'Duolip', 'Etofyllinclofibrate', 'Theofibrate [USAN]', 'ML 1024', 'Clofibrate etofylline', 'ML-1024', 'NSC-234348', '14UH1JQP6L', 'Etofylline clofibrate [INN]', 'MLS003115174', 'DTXSID0023032', '2-(p-Chlorophenoxy)-2-methylpropionic acid, ester with 7-(2-hydroxyethyl)theophylline', 'Theofibrate (USAN)', 'Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester', 'Propionic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl) ethyl ester', 'NCGC00160455-01', 'Etofylline clofibrate (INN)', 'Etofyllinclofibrat', 'Etofyllinclofibrat [German]', 'Etofyllini clofibras', 'SMR001830757', ""Clofibrate d'etofylline"", 'Clofibrato de etofilina', 'Etofyllini clofibras [INN-Latin]', 'EINECS 259-191-6', ""Clofibrate d'etofylline [INN-French]"", 'UNII-14UH1JQP6L', 'Clofibrato de etofilina [INN-Spanish]', 'NSC 234348', 'BRN 1233286', 'etofylline-clofibrate', 'Etofilline clofibrate', 'Duolip (TN)', '1-(7-Theophyllinyl)-2-ethyl (2-(p-chlorophenoxy)isobutyrate)', 'THEOFIBRATE [MI]', '1-(Theophyllin-7-yl)-ethyl-2 2-(p-chlorophenoxy)-2-methylpropionate', '1-(Theophyllin-7-yl)-ethyl-2-(2-(p-chlorophenoxy)-2-methylpropionate)', '1-(Theophyllin-7-yl)-aethyl-2 2-(p-chlorphenoxy)-2-methylpropionat [German]', 'SCHEMBL49272', 'MLS006011490', 'DTXCID003032', 'CHEMBL1318939', 'CHEBI:135681', 'KYAKGJDISSNVPZ-UHFFFAOYSA-N', 'Tox21_111825', '1-(Theophyllin-7-yl)-aethyl-2 2-(p-chlorphenoxy)-2-methylpropionat', 'NSC234348', 'ETOFYLLINE CLOFIBRATE [MART.]', 'AKOS001359046', 'ETOFYLLINE CLOFIBRATE [WHO-DD]', 'AC-12772', 'MS-27388', 'CAS-54504-70-0', 'HY-107348', 'CS-0028192', 'FT-0630670', 'NS00033102', 'D06102', 'EN300-190670', 'Propionic acid, 2-(7-theophyllinyl)ethyl ester', 'W-105616', 'Q27251653', 'Z51093246', '1-(7-theophyllinyl)-2-ethyl [2-(p-chlorophenoxy)-isobutyrate]', '1-(7-Theophyllinyl)-2-ethyl(2-(p-chlorophenoxy)isobutyrate)', '1-(Theophyllin-7-yl)athyl-2-(2-(p-chlorphenoxy)-2-methylpropionat', '1-(Theophyllin-7-yl)ethyl-2-(2-(p-chlorophenoxy)-2-methylpropionate', '2-(p-Chlorophenoxy)-2-methylpropionic acid 2-(7-theophyllinyl)ethyl ester', 'Propanoic acid, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester', '2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl 2-[(4-chlorophenyl)oxy]-2-methylpropanoate', '2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate', 'DB-052591', 'Etofylline clofibrate', 'Etofylline clofibrate', '54504-70-0']"	420.120047	2.39685	both	mcebio	pluskal_mce_1D2_D15_id
FSBMCTDYWXIBLM-UHFFFAOYSA-N	FSBMCTDYWXIBLM	Cc1c2nc(N3CCNCC3)n3CCCc(c23)c(Br)c1Br	Cc1c2nc(N3CCNCC3)n3CCCc(c23)c(Br)c1Br	SEL120-34A	['SEL120-34A', '1609522-33-9', 'UNII-6LGR0RYY5Q', 'CDK8-IN-2 free base', '6LGR0RYY5Q', 'SEL120-34A free base', 'CHEMBL4225966', '6,7-dibromo-5-methyl-2-piperazin-1-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene', '4H-Imidazo(4,5,1-ij)quinoline, 7,8-dibromo-5,6-dihydro-9-methyl-2-(1-piperazinyl)-', 'SEL120-34Afree', 'SEL120-34A free', 'SCHEMBL17106044', 'BCP30533', 'EX-A2929', 'SEL-120-34A', 'BDBM50459995', 'NSC805500', 'AKOS040732774', 'NSC-805500', 'AC-31560', 'TS-07724', 'HY-111388', 'CS-0040310', '7,8-DIBROMO-5,6-DIHYDRO-9-METHYL-2-(1-PIPERAZINYL)-4H-IMIDAZO(4,5,1-IJ)QUINOLINE', 'SEL 120-34A; SEL-120-34A; SEL12034A; SEL 12034A; SEL-12034A', 'SEL120-34A (monohydrochloride)', 'SEL120-34A HCl', '1609452-30-3', 'SEL120', 'SEL-120', 'SDM3M518PJ', 'SE-120-34A', 'UNII-SDM3M518PJ', '1609452-30-3 (HCl)', '7,8-Dibromo-5,6-dihydro-9-methyl-2-(1-piperazinyl)-4himidazo(4,5,1-ij)quinoline hydrochloride', '7,8-Dibromo-9-methyl-2-piperazin-1-yl-5,6-dihydro-4H-imidazo[4,5,1-ij]quinoline Hydrochloride', '4H-Imidazo(4,5,1-ij)quinoline, 7,8-dibromo-5,6-dihydro-9-methyl-2-(1-piperazinyl)-, hydrochloride (1:1)', 'CHEMBL4578881', 'SCHEMBL17106021', 's8840', 'AKOS037648926', 'EX-A2929-1', 'HY-111388A', '7,8-Dibromo-9-methyl-2-(piperazin-1-yl)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinoline hydrochloride', 'BS-16042', 'imidazo[4,5,1-ij]quinoline Hydrochloride', 'CS-0041061', 'A17086', 'D80736', 'SEL120(SEL120-34,SEL120-34A)', '7,8-Dibromo-9-methyl-2-piperazin-1-yl-5,6-dihydro-4H-', 'SEL120-34A monohydrochloride (1609522-33-9 free base)', '6,7-dibromo-5-methyl-2-(piperazin-1-yl)-1,3-diazatricyclo[6.3.1.0,]dodeca-2,4(12),5,7-tetraene hydrochloride', '6,7-dibromo-5-methyl-2-piperazin-1-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride', '7,8-Dibromo-9-methyl-2-piperazin-1-yl-5,6-dihydro-4H- imidazo[4,5,1-ij]quinoline Hydrochloride', 'SEL120-34A', 'SEL120-34A (monohydrochloride)', None]	411.989821	2.3070700000000004	positive	mcebio	pluskal_mce_1D2_D15_id
XVOKFRPKSAWELK-UHFFFAOYSA-N	XVOKFRPKSAWELK	Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1	Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1	924473-59-6	['924473-59-6', 'T56-LIMKi', '3-methyl-N-(3-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)-1,2-oxazole-5-carboxamide', 'T 5601640', 'T-5601640', 'CHEMBL4303259', 'T5601640', '3-Methyl-N-(3-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoxazole-5-carboxamide', '3-Methyl-N-[3-[[[3-(trifluoromethyl)phenyl]amino]carbonyl]phenyl]-5-isoxazolecarboxamide', '3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide', 'XVOKFRPKSAWELK-UHFFFAOYSA-N', 'BCP28984', 'ZLB47359', 'T-5601640T56-LIMKi', 'BDBM50591312', 'MFCD08495674', 's6498', 'STL508162', 'AKOS003560164', 'T-5601640T56-LIMKi?', 'CS-6384', 'T56-LIMKi, >=98% (HPLC)', 'NCGC00387256-02', 'BS-17991', 'HY-19352', 'C77166', 'EN300-126146', 'A903086', 'AN-465/43506512', 'Z90928549', 'T56 LIMKi; T56LIMKi; T5601640; T56-LIM Kinase Inhibitor', '3-Methyl-N-(3-(3-(trifluoromethyl)phenylcarbamoyl)phenyl)isoxazole-5-carboxamide', '3-methyl-N-(3-{[3-(trifluoromethyl)anilino]carbonyl}phenyl)-5-isoxazolecarboxamide', '3-Methyl-N-[3-({[3-(trifluoromethyl)phenyl]amino}carbonyl)phenyl]isoxazole-5-carboxamide', '3-Methyl-N-[3-[[[3-(trifluoromethyl)phenyl]amino]carbonyl]phenyl]-5-isoxazolecarboxamide; T56-LIMKi', '924473-59-6', 'T56-LIMKi', '924473-59-6']	389.098726	3.5263600000000013	both	mcebio	pluskal_mce_1D2_D16_id
PYTOHIUBXSJKQH-UHFFFAOYSA-N	PYTOHIUBXSJKQH	CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1	CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1	mn-64	"['mn-64', '92831-11-3', ""4'-Isopropylflavone"", 'MN 64', '2-(4-Isopropylpheny)-4H-chroMen-4-one', '2-(4-isopropylphenyl)-4H-chromen-4-one', '2-[4-(1-Methylethyl)phenyl]-4H-1-benzopyran-4-one', '2-(4-propan-2-ylphenyl)chromen-4-one', 'CHEMBL2431867', '2-[4-(propan-2-yl)phenyl]-4H-chromen-4-one', 'Bio2B2', '4bs4', 'Oprea1_520034', 'SCHEMBL2424789', 'EX-A919', 'HMS3747K09', 'BCP16851', 'BDBM50441358', 'MFCD00829158', 's6739', 'AKOS025142045', 'CS-5231', 'NCGC00387229-03', 'AS-16713', 'HY-19351', 'MN-64, >=98% (HPLC)', 'DB-391612', 'F13318', 'A903069', 'J-690394', 'Q27457131', 'A64', 'MN64', 'FT-0700411', '2-(4-Isopropylphenyl)-4H-1-benzopyran-4-one', 'mn-64', 'MN-64', '92831-11-3']"	264.11503	4.620140000000004	positive	mcebio	pluskal_mce_1D2_D16_id
RFLHBLWLFUFFDZ-UHFFFAOYSA-N	RFLHBLWLFUFFDZ	Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1	Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1	BML-210	"['BML-210', '537034-17-6', 'N1-(2-aminophenyl)-N8-phenyloctanediamide', 'BML-210(CAY10433)', 'BML 210', ""N-(2-aminophenyl)-N'-phenyl-octanediamide"", 'CHEBI:61077', 'CAY10433', ""Octanediamide, N-(2-aminophenyl)-N'-phenyl-"", 'CHEMBL324053', ""N-(2-aminophenyl)-N'-phenyoctanediamide"", 'BML210', 'SAOA', ""N'-(2-aminophenyl)-N-phenyloctanediamide"", 'N1-(2-aminophenyl)-N8-phenyl-octanediamide', 'Probes2_000493', 'SCHEMBL675185', 'DTXSID20429496', 'EX-A915', 'HMS3649B08', 'BCP16850', 'BDBM50222414', 'MFCD08062139', 's1073', 'AKOS027439958', 'CCG-208695', 'CS-5230', 'BML-210 (CAY10433)', 'SMP2_000157', 'AC-35263', 'AS-77886', 'HY-19350', 'BML-210, >=98% (HPLC), powder', 'FT-0700481', 'N11055', ""N-(2-AMINOPHENYL)-N'-PHENYLOCTANEDIAMIDE"", 'A923367', 'SR-05000013794', 'SR-05000013794-2', 'BRD-K17820047-001-01-0', 'Q27130612', 'BXL', 'EC-000.2274', 'BML-210', 'BML-210', '537034-17-6']"	339.194677	3.044770000000001	both	mcebio	pluskal_mce_1D2_D16_id
WTKBRPXPNAKVEQ-UHFFFAOYSA-N	WTKBRPXPNAKVEQ	Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1	Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1	937039-45-7	"['937039-45-7', 'Pimelic Diphenylamide 106', 'TC-H 106', 'N1-(2-aminophenyl)-N7-(4-methylphenyl)-heptanediamide', 'N1-(2-Aminophenyl)-N7-(p-tolyl)heptanediamide', ""N'-(2-aminophenyl)-N-(4-methylphenyl)heptanediamide"", 'RGFA-8;TC-H 106;Histone Deacetylase Inhibitor VII', 'Histone Deacetylase Inhibitor VII', 'PimelicDiphenylamide106', 'RGFA-8', 'SCHEMBL1065609', 'CHEMBL3940985', 'CHEBI:94188', 'DTXSID10581754', 'EX-A916', 'BDBM207628', 'HMS3648I10', 'BCP16854', 'TC-H-106', 'US9265734, RGFA8', 'HB1400', 'MFCD17010287', 's6738', 'AKOS024458065', 'CCG-208665', 'CS-5229', 'TC-H 106;Pimelic Diphenylamide 106', 'AS-56015', 'HY-19348', 'n1-(2-aminophenyl)-n7-p-tolylheptanediamide', 'Pimelic Diphenylamide 106, >=98% (HPLC)', 'N11297', 'A903049', 'SR-01000946373', 'SR-01000946373-1', ""N-(2-aminophenyl)-N'-(4-methylphenyl)heptanediamide"", 'Q27165947', 'N1-(2-Aminophenyl)-N7-(4-methylphen yl)heptanediamide', 'TC-H 106, N1-(2-aminophenyl)-N8-p-tolyloctanediamide', 'N~1~-(2-Aminophenyl)-N~7~-(4-methylphenyl)heptanediamide', 'N1-(2-Aminophenyl)-N7-(4-methylphenyl)heptanediamide', 'FT-0700415', 'EC-000.2470', ""N-(4-Methylphenyl)-N'-(2-aminophenyl)heptanediamide"", 'RGFA-8; TC-H 106; Histone Deacetylase Inhibitor VII', '937039-45-7', 'Pimelic Diphenylamide 106', '937039-45-7']"	339.194677	2.90838	both	mcebio	pluskal_mce_1D2_D16_id
POEWFBSYPFIYSK-UHFFFAOYSA-N	POEWFBSYPFIYSK	CCCCCCCCCCCCNC(=O)NC1CCCCC1	CCCCCCCCCCCCNC(=O)NC1CCCCC1	1-cyclohexyl-3-dodecylurea	"['1-cyclohexyl-3-dodecylurea', '402939-18-8', '1-cyclohexyl-3-dodecyl urea', ""Urea, N-cyclohexyl-N'-dodecyl-"", ""N-Cyclohexyl-N'-dodecylurea"", 'CDU;N-Cyclohexyl-N-dodecyl urea;NCND', 'NCND', ""1-Cyclohexyl-3'-dodecylurea"", 'SCHEMBL652844', '1-Cyclohexyl-3-dodecyl urea?', 'CHEMBL3661355', 'C19H38N2O', 'DTXSID90403288', 'BDBM129261', 'STK447469', 'AKOS003254832', 'MS-24526', 'HY-135795', 'CS-0114069', 'G12984', 'US8815951, 297', ""CDU, N-Cyclohexyl-N'-dodecylurea, 1-Cyclohexyl-3'-dodecylurea"", 'CDU; N-Cyclohexyl-N-dodecyl urea; NCND', '1-cyclohexyl-3-dodecylurea', '1-Cyclohexyl-3-dodecyl urea', '402939-18-8']"	310.298414	5.539200000000005	positive	mcebio	pluskal_mce_1D2_D16_id
DJVFNDPRLMVKKO-KJQSSVQNSA-N	DJVFNDPRLMVKKO	CCCCCCCCCCCCCCOC1C(OC)OC(CN)C(O)C1OCCCCCCCCCCCCCC	CCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CN)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC	IAXO-102	['IAXO-102', '1115270-63-7', 'CID 25222900', '(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol', 'Methyl 6-amino-6-deoxy-2,3-di-O-tetradecyl-|A-D-glucopyranoside', 'CHEMBL493017', 'SCHEMBL20239315', 'EX-A3691', 'AKOS037648519', 'BS-14387', 'HY-125171', 'CS-0089755', 'D70080', '(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-bis(tetradecyloxy)oxan-3-ol', 'IAXO-102', 'IAXO-102', '1115270-63-7']	585.533224	8.849900000000005	missing	mcebio	pluskal_mce_1D2_D16_id
QWZFVMCWPLMLTL-UHFFFAOYSA-N	QWZFVMCWPLMLTL	NP(N)(=O)NC(=O)c1ccc(F)cc1	NP(N)(=O)NC(=O)c1ccc(F)cc1	Flurofamide	['Flurofamide', '70788-28-2', 'Flurfamide', 'N-(Diaminophosphinyl)-4-fluorobenzamide', 'EU-4534', 'N-diaminophosphoryl-4-fluorobenzamide', 'N-(Diaminophosphinyl)-p-fluorobenzamide', 'BENZAMIDE, N-(DIAMINOPHOSPHINYL)-4-FLUORO-', 'NSC-342995', '599XHU06GH', 'DTXSID2045654', 'NSC342995', 'N-(diaminophosphoryl)-4-fluorobenzamide', 'NCGC00024609-01', 'DTXCID0025654', 'Flurofamida [Spanish]', 'Flurofamida', 'Flurofamidum', 'Flurofamide [USAN:INN]', 'Flurofamidum [INN-Latin]', 'Flurofamida [INN-Spanish]', 'CAS-70788-28-2', 'NSC 342995', 'UNII-599XHU06GH', 'Tocris-0478', 'FLUROFAMIDE [INN]', 'Flurofamide (USAN/INN)', 'FLUROFAMIDE [USAN]', 'SCHEMBL635029', 'CHEMBL144620', 'CHEBI:93179', 'HMS3264I06', 'HMS3266E04', 'HMS3411O11', 'HMS3675O11', 'Pharmakon1600-01502264', 'Tox21_110912', 'NSC760097', 'AKOS024458342', 'N-diaminophosphoryl-4-fluoro-benzamide', 'Tox21_110912_1', 'N-(4-Fluorobenzoyl)phosphoric triamide', 'NSC-760097', 'NCGC00024609-02', 'HY-100956', 'CS-0020635', 'NS00124847', 'D04234', 'BENZAMIDE,N-(DIAMINOPHOSPHINYL)-4-FLUORO-', 'SR-01000597660', 'SR-01000597660-1', 'BRD-K67445247-001-01-3', 'Q27164899', 'Flurofamide', 'Flurofamide', '70788-28-2']	217.041641	0.5262899999999993	negative	mcebio	pluskal_mce_1D2_D16_id
DKXHSOUZPMHNIZ-UHFFFAOYSA-N	DKXHSOUZPMHNIZ	O=C1NCCc2c1cc(-c1ccncc1)[nH]2	O=C1NCCc2c1cc(-c1ccncc1)[nH]2	PHA-767491	['PHA-767491', '845714-00-3', '2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one', 'PHA 767491', '1,5,6,7-Tetrahydro-2-(4-pyridinyl)-4H-pyrrolo[3,2-c]pyridin-4-one', 'CAY10572(PHA-767491)', '5M2GUN688C', '2-(pyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one', 'CAY10572', 'PHA-767491A', 'CAY-10572', 'compound 8 [PMID: 17480064]', '2-Pyridin-4-yl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one', '2-Pyridin-4-yl-1,5,6,7-tetrahydropyrrolo(3,2-C)pyridin-4-one', '1,5,6,7-Tetrahydro-2-(4-pyridinyl)-4H-pyrrolo(3,2-C)pyridin-4-one', '2-Pyridin-4-yl-1,5,6,7-tetrahydro-pyrrolo(3,2-C)pyridin-4-one', '2-(Pyridin-4-Yl)-1,5,6,7-Tetrahydro-4h-Pyrrolo[3,2-C]pyridin-4-One', '4H-Pyrrolo(3,2-C)pyridin-4-one, 1,5,6,7-tetrahydro-2-(4-pyridinyl)-', 'Pyrrolopyridinone, 1', 'Cdc7/Cdk9', 'Kinome_2973', 'UNII-5M2GUN688C', 'JMC502647 Compound 8', 'MLS006011036', 'CHEMBL225519', 'GTPL8763', 'SCHEMBL4767679', 'BDBM27344', 'CHEBI:95058', 'DTXSID50471069', 'HMS3229B21', 'HMS3656P19', 'HMS3672G07', 'HMS3742O19', 'AMY16364', 'BCP02855', 'PHA767491', 's2742', 'AKOS026674124', 'CCG-266672', 'CS-1208', 'SB19465', 'NCGC00346723-01', 'AC-32849', 'HY-13461', 'SMR004702829', 'TS-09279', 'DB-044973', 'SW219878-1', 'A864080', 'Q27076833', '2-(4-pyridyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one', '2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one', '2-(PYRIDIN-4-YL)-1H,5H,6H,7H-PYRROLO[3,2-C]PYRIDIN-4-ONE', '1,5,6,7-Tetrahydro-2-(4-pyridinyl)-4H-pyrrolo[3,2-c]pyridin-4-one hydrochloride;PHA-767491', 'FT-0700494', '942425-68-5', 'PHA-767491 (hydrochloride)', 'PHA 767491 hydrochloride', 'PHA-767491 hydrochloride', 'PHA-767491 HCl', '845538-12-7', 'CAY-10572 hydrochloride', '1,5,6,7-Tetrahydro-2-(4-pyridinyl)-4H-pyrrolo[3,2-c]pyridin-4-one hydrochloride', '942425-68-5 (HCl)', '2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydrochloride', '2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one hydrochloride', '1,5,6,7-Tetrahydro-2-(4-pyridinyl)-4 H -pyrrolo[3,2- c ]pyridin-4-one hydrochloride', 'PHA-767491xhydrochloride', 'PHA-767491 xhydrochloride', 'PHA767491 HCl', 'SCHEMBL1424721', 'DTXSID90471068', 'EX-A792', 'BCP28863', 'VIB71400', 'HY-13461A', 'MFCD11519962', '2-Pyridin-4-yl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one hydrochloride', 'AKOS024457454', 'CCG-221410', 'CS-3865', 'BS-18264', 'EC-000.2430', 'F17378', 'PHA 767491 hydrochloride, >=98% (HPLC)', 'A917259', 'A936234', '2-(pyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one hydrochloride', '2-pyridin-4-yl-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one hydrochloride', '4H-Pyrrolo[3,2-c]pyridin-4-one, 1,5,6,7-tetrahydro-2-(4-pyridinyl)-, hydrochloride', 'PHA-767491', 'PHA-767491 (hydrochloride)', '942425-68-5']	213.090212	0.8731599999999997	both	mcebio	pluskal_mce_1D2_D16_id
FDTLPRMIVMUNSD-UHFFFAOYSA-N	FDTLPRMIVMUNSD	CC(C)(C)c1ccc(C(=O)NCCN2C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc(c34)C2=O)cc1	CC(C)(C)c1ccc(C(=O)NCCN2C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc(c34)C2=O)cc1	MCL-1/BCL-2-IN-1	['MCL-1/BCL-2-IN-1', 'CHEMBL4530348', '2493256-46-3', 'BDBM50505361', 'AKOS040733688', 'MS-30493', 'HY-129681', 'CS-0107430', 'G17262', 'N-[2-[6-(4-bromophenyl)sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-4-tert-butylbenzamide', 'MCL-1/BCL-2-IN-1', 'MCL-1/BCL-2-IN-1', None]	586.092576	6.213720000000007	missing	mcebio	pluskal_mce_1D2_D16_id
WJUNQSYQHHIVFX-UHFFFAOYSA-N	WJUNQSYQHHIVFX	CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1	CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1	NVP-BEP800	['NVP-BEP800', '847559-80-2', '2-amino-4-(2,4-dichloro-5-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide', 'VER-82576', '2-Amino-4-[2,4-Dichloro-5-(2-Pyrrolidin-1-Ylethoxy)phenyl]-N-Ethylthieno[2,3-D]pyrimidine-6-Carboxamide', '2-amino-4-{2,4-dichloro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide', 'NVP-BEP 800', 'CHEMBL563327', 'SCHEMBL13110164', 'BDBM33237', 'thieno[2,3-d]pyrimidine, 34d', 'DTXSID60649095', 'BCPP000144', 'HMS3741A03', 'BCP02414', 'EX-A2115', 'XIB55980', 's1498', 'AKOS026750358', 'BCP9001009', 'CS-0226', 'DB06969', 'SB19445', 'NCGC00247879-01', 'VER-82576, thieno[2,3-d]pyrimidine', '2-amino-4-(2,4-dichloro-5-(2-(1-pyrrolidinyl)ethoxy)phenyl)-n-ethylthieno(2,3-d)pyrimidine-6-carboxamide', 'AC-33017', 'AS-78220', 'DA-41223', 'HY-10942', 'NS00072203', 'F83114', 'J-507801', 'Q27095879', '2KL', 'FT-0660377', 'NVP-BEP800', 'VER-82576', '847559-80-2']	479.094951	2.7654300000000003	positive	mcebio	pluskal_mce_1D2_D16_id
JUKPWJGBANNWMW-VWBFHTRKSA-N	JUKPWJGBANNWMW	COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13	COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13	Eplerenone	"['Eplerenone', 'Epoxymexrenone', 'Inspra', '107724-20-9', 'Selara', 'SC-66110', 'Cgp 30083', 'CGP-30083', 'HSDB 7522', 'DTXSID2046094', 'UNII-6995V82D0B', 'CHEBI:31547', 'SC-6611O', '6995V82D0B', 'SC 6110', 'CHEMBL1095097', 'DTXCID0026094', '9,11alpha-Epoxy-17-hydroxy-3-oxo-17alpha-pregn-4-ene-7alpha,21-dicarboxylic acid, gamma-lactone, methyl ester', 'NCGC00159559-02', 'EPLERENONE (MART.)', 'EPLERENONE [MART.]', '7alpha-methoxycarbonyl-3-oxo-9,11alpha-epoxy-17alpha-pregn-4-ene-21,17-carbolactone', 'EPLERENONE (USP-RS)', 'EPLERENONE [USP-RS]', '(+)-Eplerenone', ""methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate"", 'Eplerenone [USAN]', 'eplerenon', 'EPLERENONE (EP MONOGRAPH)', 'EPLERENONE [EP MONOGRAPH]', ""methyl (1'R,2S,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate"", 'Inspra (TN)', 'CAS-107724-20-9', 'eplerenonum', 'Eplerenona', 'Eplerenone [USAN:INN:BAN]', 'Eplerenone- Bio-X', 'EPLERENONE [MI]', 'EPLERENONE [INN]', 'EPLERENONE [JAN]', 'EPLERENONE [HSDB]', 'EPLERENONE [VANDF]', 'EPLERENONE [WHO-DD]', 'SCHEMBL21515', 'GTPL2876', 'Eplerenone (JP17/USAN/INN)', 'EPLERENONE [ORANGE BOOK]', 'Eplerenone, >=98% (HPLC)', 'C03DA04', '<p>C24H30O6</p>', 'JUKPWJGBANNWMW-VWBFHTRKSA-N', 'HMS3413K08', 'HMS3677K08', 'HY-B0251', 'Tox21_111746', 'BDBM50318300', 'HB2527', 's1707', 'AKOS015962307', 'Tox21_111746_1', 'AC-4213', 'CCG-268820', 'DB00700', 'KS-1406', 'NCGC00159559-03', 'BE164415', 'Pregn-4-ene-7,21-dicarboxylic acid, 9,11-epoxy-17-hydroxy-3-oxo-, gamma-lactone, methyl ester, (7alpha,11alpha,17alpha)-', ""Spiro(cyclopenta(7,8)phenanthro(4b,5-b)oxirene-7(3H),2'(3'H)-furan)-10-carboxylic acid, 2,4,4',4a,5',5a,6,6a,8,9,9a,9b,10,11-tetradecahydro-4a,6a-dimethyl-2,5'-dioxo-, methyl ester, (4aS,4bR,5aR,6aS,7 R,9aS,9bR,10R)-"", 'E0905', 'NS00005985', 'D01115', 'AB01274707-01', 'AB01274707_02', 'EN300-6492952', 'A895400', 'Q423804', 'SR-01000942233', 'SR-01000942233-1', ""methyl dimethyl-5'-dioxo-spiro[[?]-[?],2'-tetrahydrofuran]carboxylate"", '9,11alpha-Epoxy-7alpha-(methoxycarbonyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', '(7?,11?,17?)-9,11-Epoxy-17-hydroxy-3-oxo-pregn-4-ene-7,21-dicarboxylic acid ?-lactone methyl ester', '<p>(7?,11?,17?)-9,11-Epoxy-17-hydroxy-3-o xo-pregn-4-ene-7,21-dicarboxylic acid ?-lactone methyl ester</p>', '9,11alpha-Epoxy-17-hydroxy-3-oxo-17alpha-pregn-4-ene-7alpha,21-dicarboxylic Acid gamma-Lactone Methyl Ester', 'PREGN-4-ENE-7,21-DICARBOXYLIC ACID, 9,11-EPOXY-17-HYDROXY-3-OXO-, G-LACTONE, METHYL ESTER, (7.ALPHA.,11.ALPHA.,17.ALPHA)-', 'YNU', 'Epleremone', 'MFCD05662207', 'Eplerenone', 'Eplerenone', '107724-20-9']"	414.204239	3.124500000000002	positive	mcebio	pluskal_mce_1D2_D17_id
MMBSCBVEHMETSA-GDAWTGGTSA-N	MMBSCBVEHMETSA	CCC1CC(=Cc2cnccc2)C(=O)C(=Cc2cnccc2)C1	CCC1C/C(=C\c2cnccc2)C(=O)/C(=C/c2cnccc2)C1	MCB-613	['MCB-613', '1162656-22-5', '296792-62-6', '(2E,6E)-4-ethyl-2,6-bis(3-pyridylmethylene)cyclohexan-1-one', '4-ethyl-2,6-bis(pyridin-3-ylmethylene)cyclohexanone', '(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one', 'Cyclohexanone, 4-ethyl-2,6-bis(3-pyridinylmethylene)-, (2E,6E)-', '(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylene)cyclohexan-1-one', '4-ethyl-2,6-bis(3-pyridinylmethylene)-cyclohexanone', '(2E,6E)-4-Ethyl-2,6-bis(3-pyridinylmethylene)cyclohexanone', '(2E,6E)-4-ethyl-2,6-bis[(pyridin-3-yl)methylidene]cyclohexan-1-one', '4-Ethyl-2,6-bis-pyridin-3-ylmethylene-cyclohexanone', 'MCB 613', '(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylene)cyclohexanone', 'MLS000569467', 'MCB613', 'SCHEMBL8090029', 'CHEMBL1452264', 'CHEBI:90954', 'HMS2561A09', 'EX-A1696', 'MCB-613?', 's7913', 'AKOS000641254', 'CCG-267512', 'CS-5394', 'AC-29033', 'AS-71520', 'HY-19625', 'SMR000177870', 'DB-210728', 'A11924', 'A901407', 'Q27162947', '(2E,6E)-4-ethyl-2,6-bis(3-pyridylmethylene)cyclohexanone', '4-ETHYL-2,6-BIS[(E)-1-(3-PYRIDYL)METHYLIDENE]-1-CYCLOHEXANONE', 'MCB 613;MCB613', 'MCB-613', 'MCB-613', '1162656-22-5']	304.157563	4.223280000000004	positive	mcebio	pluskal_mce_1D2_D17_id
GXWKSXUPEFVUOO-UHFFFAOYSA-N	GXWKSXUPEFVUOO	Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1	Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1	300842-64-2	['300842-64-2', 'NVP-ACC789', 'ACC-789', 'N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine', 'N-(3-Bromo-4-methylphenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine', 'NVP-ACC-789', 'ACC789', 'ACC-789;ZK202650', 'GXWKSXUPEFVUOO-UHFFFAOYSA-N', 'SCHEMBL1652070', 'DTXSID80426082', 'BCP16433', 'EX-A1656', 'ACC-789 (NVP-ACC789)', 'AKOS015917936', 'AC-35295', 'HY-19624', 'MS-26927', 'ZK202650', 'ACC-789; ZK-202650', 'ZK 202650', 'ZK-202650', 'CS-0015997', 'FT-0687662', 'E74462', '1-(3-brom-4-methyl-anilino)-4-(4-pyridyl-methyl)-phthalazine', '1-(3-brom-4-methyl-anilino)-4-(4-pyridyl-methyl)phthalazine', 'A13240', 'ACC-789; ZK202650', '300842-64-2', 'NVP-ACC789', '300842-64-2']	404.063659	4.076350000000002	negative	mcebio	pluskal_mce_1D2_D17_id
SMANXXCATUTDDT-QPJJXVBHSA-N	SMANXXCATUTDDT	Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1	Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1	flunarizine	['flunarizine', '52468-60-7', 'Sibelium', '1-(Bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine', 'Flunarizinum', 'Flunarizina', 'Flunarizinum [INN-Latin]', 'Flunarizina [INN-Spanish]', 'Narzine', '40218-96-0', 'UNII-R7PLA2DM0J', 'R7PLA2DM0J', 'EINECS 257-937-5', '(E)-1-(Bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)piperazine', 'Flunarizine (INN)', 'DTXSID6045616', '1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine', 'Piperazine, 1-(bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)-, (E)-', 'CHEMBL30008', '(E)-1-[Bis-(p-fluorophenyl)methyl]-4-cinnamylpiperazine', 'DTXCID4025616', '(Z)-Flunarizine', '1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine', 'Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)-, (E)-', 'FLUNARIZINE [INN]', 'Flunarizine [INN:BAN]', 'R14950', '(E)-1-(BIS-(P-FLUOROPHENYL)METHYL)-4-CINNAMYLPIPERAZINE', 'Sibelium (TN)', 'CAS-52468-60-7', '1-[bis(4-fluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine', 'Flunarizine2HCl', '1-(bis(4-fluorophenyl)methyl)-4-((2E)-3-phenylprop-2-en-1-yl)piperazine', 'NCGC00018102-06', 'EINECS 254-842-0', 'FLUNARIZINE [MI]', 'Prestwick2_000312', 'Prestwick3_000312', 'Spectrum5_001570', 'Lopac0_000527', 'SCHEMBL43440', 'SCHEMBL43441', 'BSPBio_000304', 'BSPBio_001341', 'BSPBio_003096', 'FLUNARIZINE [WHO-DD]', '1-[bis-(4-Fluorophenyl)methyl]-4-cinnamylpiperazine', 'BPBio1_000336', '1-[Bis(4-fluorophenyl)methyl]-4-[(2Z)-3-phenyl-2-propen-1-yl]piperazine', 'BCBcMAP01_000120', 'CHEBI:92209', 'cid_6365505', 'GTPL12488', '1-[bis(4-fluorophenyl)methyl]-4-[(E)-cinnamyl]piperazine', 'N07CA03', 'CHEBI:135652', 'HMS1361D03', 'HMS1791D03', 'HMS1989D03', 'HMS2089H21', 'HY-B0358', 'Tox21_110825', 'BDBM50017702', 'Piperazine, 1-(bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)-', '1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propenyl]piperazine', '4-((2E)-3-phenylprop-2-enyl)-1-[bis(4-fluorophenyl)methyl]piperazine', 'AKOS015960783', 'Tox21_110825_1', 'AC-1283', 'CCG-204617', 'DB04841', 'SDCCGSBI-0050510.P004', 'IDI1_000043', 'IDI1_033811', 'NCGC00018102-04', 'NCGC00018102-05', 'NCGC00018102-07', 'NCGC00018102-08', 'NCGC00018102-09', 'NCGC00018102-10', 'NCGC00018102-12', 'NCGC00018102-24', 'NCGC00024308-04', 'NCGC00024308-05', 'NCGC00024308-06', 'NCGC00024308-07', 'AS-75845', 'SBI-0050510.P003', 'CS-0013608', 'NS00003460', 'D07971', 'D93478', 'AB00053586-15', 'AB00053586_16', 'AB00053586_17', 'A899896', 'EN300-22842458', 'Q416237', '1-[bis(4-fluorophenyl)methyl]-4-cinnamyl- piperazine', 'BRD-K12184470-300-01-8', 'BRD-K29582677-001-02-7', 'BRD-K29582677-300-05-6', 'BRD-K29582677-300-06-4', '1-[Bis-(4-fluoro-phenyl)-methyl]-4-(3-phenyl-allyl)-piperazine', '1-[Bis-(4-fluoro-phenyl)-methyl]-4-((E)-3-phenyl-allyl)-piperazine', 'Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propenyl]-', '1-[Bis-(4-fluoro-phenyl)-methyl]-4-(3-phenyl-allyl)-piperazine(Flunarizine)', 'Flunarazine', 'STL477617', '30484-77-6', 'Flunarizine (dihydrochloride)', 'Flunarizine dihydrochloride', 'flunarizine hydrochloride', 'Flunarizine 2HCl', 'Flunarizine HCl', '27064-95-5', 'Flunarizine diHCl', 'KW-3149', '1-(Bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine dihydrochloride', 'R-14950', 'Flunarizine (as hydrochloride)', '(E)-1-(Bis-(p-fluorophenyl)methyl)-4-cinnamylpiperazine dihydrochloride', '1-[BIS(4-FLUOROPHENYL)METHYL]-4-CINNAMYLPIPERAZINE DIHYDROCHLORIDE', 'R 14,950', '1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride', 'C11102TO53', 'NSC-757807', '(E)-1-(Bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)piperazine dihydrochloride', 'Piperazine, 1-(bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)-, dihydrochloride, (E)-', 'Flugeral', 'SR-01000000006', 'EINECS 250-216-6', 'Flunarizine hydrochloride [USAN:JAN]', 'R 14950', 'UNII-C11102TO53', '(E)-1-[Bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)piperazine dihydrochloride', 'Prestwick_222', 'EINECS 248-203-5', 'Flunarizine dihydroch', 'MFCD00058198', 'Flunarizine * 2HCl', '1-[Bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)piperazine dihydrochloride', 'Flunarizine hydrochloride,(S)', 'SPECTRUM1500993', 'CHEMBL552659', 'SCHEMBL1009444', 'SCHEMBL1321708', 'CHEBI:31621', 'HY-B0358A', 'DTXSID80184554', 'HMS1568P06', 'HMS1921O12', 'HMS3411C08', 'HMS3675C08', 'BCP02932', '3-(3-QUINOLINYL)ACRYLICACID', 'Tox21_500527', 'CCG-39000', 's2030', 'Flunarizine hydrochloride (JAN/USAN)', '(E)-1-(Bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine dihydrochloride', 'AKOS015895373', 'Piperazine, 1-(bis(p-fluorophenyl)methyl)-4-cinnamyl-, dihydrochloride, (E)-', 'AC-2152', 'BCP9000695', 'FLUNARIZINE HYDROCHLORIDE [JAN]', 'KS-5125', 'LP00527', 'NSC 757807', '1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine dihydrochloride', 'FLUNARIZINE DIHYDROCHLORIDE [MI]', 'FLUNARIZINE HYDROCHLORIDE [USAN]', 'FLUNARIZINE HYDROCHLORIDE [MART.]', 'NCGC00093920-01', 'NCGC00093920-02', 'NCGC00093920-03', 'NCGC00261212-01', 'BF166238', 'LS-15141', 'BCP0726000286', 'FLUNARIZINE DIHYDROCHLORIDE [WHO-DD]', 'Flunarizine dihydrochloride, >=98% (TLC)', 'EU-0100527', 'SW196530-3', 'A51066', 'D01303', 'F 8257', 'Flunarizine dihydrochloride for system suitability', 'A820398', 'FLUNARIZINE DIHYDROCHLORIDE [EP MONOGRAPH]', 'Q-100983', 'SR-01000000006-2', 'SR-01000000006-4', 'SR-01000000006-9', 'Q27275038', 'Flunarizine Dihydrochloride 1.0 mg/ml in Methanol (as free base)', 'Flunarizine dihydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-[bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)-piperazine dihydrochloride', '1-[BIS(4-FLUOROPHENYL)METHYL]-4-[(E)-3-PHENYLPROP-2-ENYL]PIPERAZINE 2HCL', 'Flunarizine dihydrochloride for system suitability, European Pharmacopoeia (EP) Reference Standard', 'flunarizine', 'Flunarizine (dihydrochloride)', '30484-77-6']	404.206405	5.2210700000000045	positive	mcebio	pluskal_mce_1D2_D17_id
XTKLTGBKIDQGQL-UHFFFAOYSA-N	XTKLTGBKIDQGQL	Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F	Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F	GSK2636771	['GSK2636771', '1372540-25-4', 'GSK-2636771', '2-methyl-1-(2-methyl-3-(trifluoromethyl)benzyl)-6-morpholino-1H-benzo[d]imidazole-4-carboxylic acid', 'GSK 2636771', 'DW94IAT0LS', '2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid', '2-Methyl-1-((2-methyl-3-(trifluoromethyl)phenyl)methyl)-6-(4-morpholinyl)-1H-benzimidazole-4-carboxylic acid', '2-Methyl-1-((2-methyl-3-(trifluoromethyl)phenyl)methyl)-6-morpholino-benzimidazole-4-carboxylic acid', 'UNII-DW94IAT0LS', 'C22H22F3N3O3', '2-methyl-1-(2-methyl-3-(trifluoromethyl)benzyl)-6-morpholino-1H-benzo(d)imidazole-4-carboxylic acid', '2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(4-morpholinyl)-1H-benzimidazole-4-carboxylic acid', 'MLS006011177', 'GTPL7967', 'SCHEMBL1280998', 'CHEMBL3188551', 'DTXSID10160124', 'EX-A434', 'HMS3653H17', 'HMS3673E13', 'HMS3749O03', 'AMY24240', 'BCP05688', 'BDBM50059637', 'MFCD22417098', 'NSC768508', 'NSC781258', 'NSC800110', 's8002', 'AKOS026750339', 'BCP9000741', 'CCG-269050', 'CS-0747', 'DB11795', 'GSK 2636771 [WHO-DD]', 'NSC-768508', 'NSC-781258', 'NSC-800110', 'SB16472', 'NCGC00345796-01', 'NCGC00345796-10', 'AC-36648', 'AS-17013', 'HY-15245', 'SMR004702946', 'FT-0700179', 'NS00072984', 'SW219650-1', 'J-690147', 'Q27077889', 'DA-33589', 'GSK2636771', 'GSK2636771', '1372540-25-4']	433.161326	3.172460000000002	both	mcebio	pluskal_mce_1D2_D17_id
ZGDZDAPCWHIIKB-LVYWIKMTSA-N	ZGDZDAPCWHIIKB	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]12	Stanolone benzoate	['Stanolone benzoate', 'Dihydrotestosterone benzoate', '1057-07-4', 'Androstanolone benzoate', 'Androstanolone 17-benzoate', 'Hermalone', 'Sarcosan', 'NSC 69549', '[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate', '5.alpha.-Dihydrotestosterone benzoate', 'NSC-69549', 'T74307G2D9', '5.alpha.-Androstan-3-one, 17.beta.-hydroxy-, benzoate', 'Androstanolone benzoate;Dihydrotestosterone benzoate;DHTB', '5alpha-Dihydrotestosterone benzoate', '5-alpha-Dihydrotestosterone benzoate', 'EINECS 213-891-8', 'BRN 3122672', 'Vetranal', 'UNII-T74307G2D9', '5-alpha-17-beta-Hydroxyandrostan-3-one benzoate', '(5-alpha,17-beta)-17-(Benzoyloxy)androstan-3-one', 'DHTB', '4-09-00-00464 (Beilstein Handbook Reference)', '5alpha-Androstan-3-one, 17beta-hydroxy-, benzoate', 'SCHEMBL3366936', 'Androstan-3-one, 17-(benzoyloxy)-, (5alpha,17beta)-', 'DTXSID0036502', 'CHEBI:34979', '5-alpha-ANDROSTAN-3-ONE, 17-beta-HYDROXY-, BENZOATE', 'Androstan-3-one, 17-(benzoyloxy)-, (5-alpha,17-beta)-', 'ZGDZDAPCWHIIKB-LVYWIKMTSA-N', 'Androstan-3-one, 17-(benzoyloxy)-, (5.alpha.,17.beta.)-', '(8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate', 'NSC69549', '5.alpha.-Androstan-3-one, benzoate', 'AKOS015889514', 'PD126040', '5alpha-Androstan-17beta-ol-3-one benzoate', 'HY-128698', 'CS-0098596', 'NS00023387', '(5.alpha.,17.beta.)-3-Oxoandrostan-17-yl benzoate', 'Q27116348', '1,6,7,12-Tetrachloroperylenetetracarboxylic aciddianhydride', 'Androstanolone 17-benzoate, VETRANAL(TM), analytical standard', 'Androstanolone benzoate; Dihydrotestosterone benzoate; DHTB', 'Stanolone benzoate', 'Stanolone benzoate', '1057-07-4']	394.250795	5.769090000000007	missing	mcebio	pluskal_mce_1D2_D17_id
GFXPGVPPWWPDPV-UHFFFAOYSA-N	GFXPGVPPWWPDPV	Cc1c(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C3CCCCC3)C2=O)c(C)ccc1	Cc1c(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C3CCCCC3)C2=O)c(C)ccc1	YKL-06-062	['YKL-06-062', '2172617-16-0', '1-Cyclohexyl-3-(2,6-dimethylphenyl)-7-(4-(4- methylpiperazin-1-yl)phenylamino)-3,4- dihydropyrimido[4,5-d]pyrimidin-2(1H)-one', '1-cyclohexyl-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one', '1-cyclohexyl-3-(2,6-dimethylphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one', 'SCHEMBL21479349', 'AKOS040742833', 'MS-29735', 'HY-129141', 'CS-0103765', 'G17129', '1-Cyclohexyl-3-(2,6-dimethylphenyl)-7-(4-(4-', 'YKL-06-062', 'YKL-06-062', '2172617-16-0']	525.321609	3.8009600000000026	positive	mcebio	pluskal_mce_1D2_D17_id
WSIOACCDMOKVNM-UHFFFAOYSA-N	WSIOACCDMOKVNM	COc1c(OC)c2c(cc1)c(Cc1ccccc1F)c1-c3cc4c(cc3CCn1c2=O)OCO4	COc1c(OC)c2c(cc1)c(Cc1ccccc1F)c1-c3cc4c(cc3CCn1c2=O)OCO4	KRN5	['KRN5', '1800465-47-7', '21-[(2-Fluorophenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one', 'SCHEMBL18037450', 'WSIOACCDMOKVNM-UHFFFAOYSA-N', 'DTXSID801109269', 'AKOS040740825', 'MS-28416', 'HY-112126', 'CS-0043390', 'G16438', '13-(2-fluorobenzyl)-9,10-dimethoxy-5H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline-8(6H)-one', '8H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizin-8-one, 13-[(2-fluorophenyl)methyl]-5,6-dihydro-9,10-dimethoxy-', 'KRN5', 'KRN5', '1800465-47-7']	459.148201	2.778080000000001	positive	mcebio	pluskal_mce_1D2_D17_id
VTVWTPGLLAELLI-UHFFFAOYSA-N	VTVWTPGLLAELLI	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)Cl)cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)Cl)cc2)cc1	Dabsyl chloride	"['Dabsyl chloride', '56512-49-3', ""4-Dimethylaminoazobenzene-4'-sulfonyl chloride"", 'DABS-Cl', ""4-(Dimethylamino)azobenzene-4'-sulfonyl chloride"", 'p-((p-(Dimethylamino)phenyl)azo)benzenesulfonyl chloride', 'Benzenesulfonyl chloride, 4-[[4-(dimethylamino)phenyl]azo]-', '4-Dimethylaminoazobenzene-4-sulfonyl chloride', '4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonyl chloride', 'MFCD00007444', 'Benzenesulfonyl chloride, 4-((4-(dimethylamino)phenyl)azo)-', 'Benzenesulfonyl chloride, p-((p-(dimethylamino)phenyl)azo)-', '(E)-4-((4-(dimethylamino)phenyl)diazenyl)benzene-1-sulfonyl chloride', '177536-71-9', 'p-Dimethylaminoazobenzene-4-sulfonyl chloride', 'EINECS 260-235-1', 'BRN 3064095', 'Dabsylchloride', ""4-N,N-Dimethylaminoazobenzene-4'-sulfonyl chloride"", 'SCHEMBL42343', 'p-((4-(Dimethylamino)phenyl)azo)benzenesulphonyl chloride', 'VTVWTPGLLAELLI-UHFFFAOYSA-N', 'VTVWTPGLLAELLI-WUKNDPDISA-N', 'DTXSID801040750', 'AKOS000351254', 'AKOS028110948', 'CS-7703', 'Dabsyl chloride, for HPLC derivatization', 'LS-14283', 'PD078536', 'PD078537', 'HY-101890', ""4-dimethylaminoazobenzene4'-sulfonyl chloride"", 'D1382', 'FT-0618355', 'FT-0618356', 'NS00054274', '4-(Dimethylamino)azobenzene-4-sulfonyl chloride', 'T71068', '4-(Dimethylamino)azobenzene-4?-sulfonyl chloride', ""4-(Dimethylamino)azorenzene-4'-sulfonyl chloride"", ""4-(N,N-Dimethylamino)-azobenzene-4'-sulfonyl chloride"", '4-((E)-[4-(Dimethylamino)phenyl]diazenyl)benzenesulfonyl chloride #', ""4-(Dimethylamino)azobenzene-4'-sulfonyl chloride, >=97.5% (AT)"", 'Benzenesulfonyl chloride, 4-[2-[4-(dimethylamino)phenyl]diazenyl]-', 'DABSYL CHLORIDE [N-PROTECTING AGENT FOR PEPTIDES RESEARCH]', ""4-(Dimethylamino)azobenzene-4'-sulfonyl chloride, for HPLC derivatization, 98.0-102.0% (AT)"", 'DB-052925', 'Dabsyl chloride', 'Dabsyl chloride', '56512-49-3']"	323.049525	2.8456600000000014	missing	mcebio	pluskal_mce_1D2_D17_id
XJBAFGLYCZZECZ-HZGSLRQESA-N	XJBAFGLYCZZECZ	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	CHEMBL502586	['CHEMBL502586', 'SCHEMBL16153013', 'BDBM50246740', '(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-carboxybenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', '(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(2-carboxybenzoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', '168770-31-8', 'Oleanolic acid hemiphthalate disodium salt', 'Disodium;(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-carboxylatobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate', 'HY-128695', 'CS-0098360', 'CHEMBL502586', 'Oleanolic acid hemiphthalate disodium salt', '168770-31-8']	604.376389	8.687080000000005	both	mcebio	pluskal_mce_1D2_D17_id
UAWVRVFHMOSAPU-UHFFFAOYSA-N	UAWVRVFHMOSAPU	O=C(O)c1cc(=O)c2c(cc(Cl)cc2)[nH]1	O=C(O)c1cc(=O)c2c(cc(Cl)cc2)[nH]1	7-Chlorokynurenic acid	['7-Chlorokynurenic acid', '18000-24-3', '7-Chloro-4-hydroxyquinoline-2-carboxylic acid', '7-CKA', '7-Cl-KYNA', '2-Quinolinecarboxylic acid, 7-chloro-4-hydroxy-', '7CKA', '7-chloro-4-hydroxy-2-carboxyquinoline', 'NSC-149792', 'Kynurenic acid, 7-chloro-', '7-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid', 'CHEMBL311389', 'S7936QON2K', '77474-31-8', 'CHEBI:63965', 'MFCD00069227', '7-Chloro-kynurenic acid', 'SR-01000076227', 'EINECS 241-913-6', 'NSC 149792', 'UNII-S7936QON2K', 'Ageloline A', 'CKA', '7-chlorokynurenic-acid', 'Spectrum_001451', 'Tocris-0237', 'SpecPlus_000720', 'Lopac-C-121', 'Spectrum2_001470', 'Spectrum3_001942', 'Spectrum4_000084', 'Spectrum5_001162', 'Biomol-NT_000199', '7-chloro-4-oxo-1H-quinoline-2-carboxylic acid', 'Lopac0_000362', 'BSPBio_003542', 'KBioGR_000348', 'KBioSS_001931', 'DivK1c_006816', 'SCHEMBL157187', 'SPECTRUM1502059', 'SPBio_001399', '7-Chlorokynurenic acid, 97%', 'BPBio1_001230', 'DTXSID7042568', 'KBio1_001760', 'KBio2_001931', 'KBio2_004499', 'KBio2_007067', 'KBio3_002826', 'HMS3266C21', 'HMS3411C11', 'HMS3675C11', 'BDBM50005001', 'CCG-39180', 'NSC149792', 'AKOS023250576', 'SB21215', 'NCGC00015183-01', 'NCGC00015183-02', 'NCGC00015183-03', 'NCGC00015183-04', 'NCGC00015183-05', 'NCGC00015183-06', 'NCGC00015183-07', 'NCGC00024511-01', 'NCGC00024511-02', 'NCGC00024511-03', 'NCGC00024511-04', 'NCGC00024511-05', 'NCGC00024511-06', 'AS-52646', 'PD022025', 'SY097385', 'HY-100811', 'C-121', 'CS-0020453', 'EU-0100362', 'FT-0705682', 'NS00025923', '2-Quinolinecarboxylicacid,7-chloro-4-hydroxy-', '7-Chloro-4-hydroxy-quinoline-2-carboxylic acid', 'P15444', 'J-011490', 'SR-01000076227-1', 'SR-01000076227-3', '7-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylicacid', 'BRD-K84214706-001-03-2', 'BRD-K84214706-001-04-0', 'Q15634175', '7-Chloro-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid', '7-Chloro-4-hydroxy-quinoline-2-carboxylic acid (7-chloro-kynurenate)', '7-chloro-4-oxo-1H-quinoline-2-carboxylic acid.', 'DB-065303', 'C-285', 'A17070', '7-Chloro-1,4-dihydro-4-oxoquinoline-2-carboxylic acid', '7-Chlorokynurenic acid', '7-Chlorokynurenic acid', '18000-24-3']	223.003621	2.29646	both	mcebio	pluskal_mce_1D2_D18_id
KSGKMLVYIUJQMZ-UHFFFAOYSA-N	KSGKMLVYIUJQMZ	O=c1nc(OCC2COCCO2)cc2-c3c(cc(OCc4ccccn4)cc3)CCn21	O=c1nc(OCC2COCCO2)cc2-c3c(cc(OCc4ccccn4)cc3)CCn21	GPR84 antagonist 8	['GPR84 antagonist 8', '1445846-30-9', 'CHEMBL3719364', '2-(1,4-dioxan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one', '2-((1,4-Dioxan-2-yl)methoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one', 'SCHEMBL15051312', 'BDBM50556781', 'AKOS037648736', 'BS-15408', 'HY-112562', 'CS-0046493', 'GPR84 antagonist 8', 'GPR84 antagonist 8', '1445846-30-9']	421.163771	1.72023	positive	mcebio	pluskal_mce_1D2_D18_id
KABDATZAOUSYES-UHFFFAOYSA-N	KABDATZAOUSYES	Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1	Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1	189744-46-5	['189744-46-5', 'Ro10-5824', 'RO-10-5824', '8X35VUU4YY', '2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidinamine', '2-methyl-5-((4-phenyl-5,6-dihydropyridin-1(2H)-yl)methyl)pyrimidin-4-amine', '2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyrimidin-4-amine', '2-methyl-5-(4-phenyl-3,6-dihydro-2h-pyridin-1-ylmethyl)-pyrimidin-4-ylamine', '5-((3,6-Dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-2-methyl-4-pyrimidinamine', '4-Pyrimidinamine, 5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-2-methyl-', '4-Pyrimidinamine, 5-[(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl]-2-methyl-', 'UNII-8X35VUU4YY', 'SCHEMBL5021445', 'CHEMBL1616116', 'CHEBI:93407', 'KABDATZAOUSYES-UHFFFAOYSA-N', 'DTXSID501029525', 'AKOS040749347', 'RO105824', 'RO 105824', 'RO-105824', 'Q7339203', 'BRD-K79684402-300-01-0', '5-(4-phenyl-3,6-dihydro-2H-pyridin-1-ylmethyl)-2-methyl-pyrimidin-4-ylamine', '189744-94-3', 'Ro 10-5824 (dihydrochloride)', 'Ro 10-5824 dihydrochloride', 'Ro 10-5824 2HCl', 'Ro 10-5824', '4ZF8VEB9K3', 'RO-10-5824 dihydrochloride', '2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyrimidin-4-amine;dihydrochloride', '5-[(3,6-DIHYDRO-4-PHENYL-1(2H)-PYRIDINYL)METHYL]-2-METHYL-4-PYRIMIDINAMINE DIHYDROCHLORIDE', 'Ro10-5824;Ro-10-5824', '4-Pyrimidinamine, 5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-2-methyl-, dihydrochloride', '4-Pyrimidinamine, 5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-2-methyl-, hydrochloride (1:2)', 'UNII-4ZF8VEB9K3', 'Ro10-58242HCl', 'SCHEMBL7802182', 'CHEMBL1334895', 'BCP29724', 'EX-A3784', 'AKOS024457053', 'CS-7578', 'HY-101384A', 'SB57963', 'NCGC00092373-01', 'BS-15854', 'D80673', 'J-012245', '189744-46-5', 'Ro 10-5824 (dihydrochloride)', '189744-94-3']	280.168797	2.11178	positive	mcebio	pluskal_mce_1D2_D18_id
PLHJCIYEEKOWNM-MHZLTWQESA-N	PLHJCIYEEKOWNM	Cn1cncc1C(N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1	Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1	Tipifarnib S enantiomer	['Tipifarnib S enantiomer', '192185-71-0', 'Tipifarnib (S enantiomer)', '(S)-TIPIFARNIB', 'Tipifarnib S-Enantiomer', '6-[(S)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one', 'CHEMBL243659', 'SCHEMBL4429738', 'CHEBI:95025', 'BCP29288', 'EX-A2001', 'HY-10502A', 'AKOS030526687', 'CS-3788', 'MS-29099', '(S)-(-)-R-115777', 'BRD-K63195589-001-01-4', 'Q27166787', '6-[(S)-amino-(4-chlorophenyl)-(3-methyl-4-imidazolyl)methyl]-4-(3-chlorophenyl)-1-methyl-2-quinolinone', 'IND-58359 S enantiomer', '(S)-(-)-R-115777;IND-58359 S enantiomer', '1-Methyl-4-(3-chlorophenyl)-6-[(alphaS)-alpha-amino-alpha-(1-methyl-1H-imidazole-5-yl)-4-chlorobenzyl]-1,2-dihydroquinoline-2-one', 'IND-58359 S enantiomer; (S)-(-)-R-115777', 'Tipifarnib S enantiomer', 'Tipifarnib (S enantiomer)', '192185-71-0']	488.117067	5.423720000000005	positive	mcebio	pluskal_mce_1D2_D18_id
RAQPOZGWANIDQT-UHFFFAOYSA-N	RAQPOZGWANIDQT	c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1	c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1	Gbr 12935	['Gbr 12935', '76778-22-8', 'GBR-12935', '1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine', 'GBR12935', '1-(2-(benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazine', '1-(2 (Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine', 'GBR-12935 free base', '1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine', 'CHEMBL26320', '9J9974WIBA', 'CHEBI:64093', '76778-22-8 (free base)', '1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine', '1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine', 'Piperazine, 1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)-', 'Piperazine, 1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)-', '1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine maleate', 'UNII-9J9974WIBA', '[3H]GBR12935', '[3H]-GBR12935', '1-(2-Diphenylmethoxyethyl)-4-(3-phenylpropyl)piperazinedihydrochloride', 'Tocris-0514', 'Lopac-G-9659', 'Biomol-NT_000056', 'Lopac0_000560', 'MLS006012605', 'SCHEMBL726349', 'BPBio1_001315', 'GTPL4638', 'GTPL4639', '1-hydrocinnamyl-4-(2-(diphenylmethoxy)ethyl)piperazine', 'DTXSID2043743', 'BDBM22167', 'BCP02704', 'HY-12242A', 'AKOS028110061', 'CCG-204650', 'CS-3131', 'SDCCGSBI-0050543.P002', 'NCGC00015484-01', 'NCGC00015484-02', 'NCGC00015484-03', 'NCGC00015484-04', 'NCGC00015484-05', 'NCGC00015484-06', 'NCGC00024628-01', 'NCGC00024628-02', 'NCGC00024628-03', 'SMR004704148', 'J227.604F', 'D87612', 'Q5512952', 'BRD-K50135270-001-01-9', 'BRD-K50135270-300-01-5', '67469-81-2', 'GBR 12935 (dihydrochloride)', 'GBR 12935 dihydrochloride', 'GBR-12935 dihydrochloride', '1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride', '1-(2-DIPHENYLMETHOXYETHYL)-4-(3-PHENYLPROPYL)PIPERAZINE DIHYDROCHLORIDE', '67469-81-2 (HCl)', 'GBR-12935 HCl', 'CHEBI:64091', '1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride', '1-(2-DIPHENYLMETHOXYETHYL)-4-(3-PHENYLPROPYL)PIPERAZINE 2HCL', '1-(2 (Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine dihydrochloride', '1-(2-(Benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazine dihydrochloride', '1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)-piperazine dihydrochloride', '1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazinediium dichloride', 'SR-01000075429', 'MFCD00083175', 'GBR 12935 HCl', 'EU-0100560', 'GBR12935dihydrochloride', 'SCHEMBL339982', 'CHEMBL1330764', 'DTXSID6042573', 'EX-A451', 'BCP09762', 'Tox21_500560', '1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine;dihydrochloride', 'AKOS024458512', 'CCG-221864', 'CS-3130', 'LP00560', 'NCGC00093945-01', 'NCGC00261245-01', 'AC-35219', 'AS-58414', 'HY-12242', 'FT-0726457', 'G 9659', 'SR-01000075429-1', 'SR-01000075429-3', 'GBR 12935 dihydrochloride, >=98% (TLC), powder', 'Q27133024', '1-(2-(BENZHYDRYLOXY)ETHYL)-4-(3-PHENYLPROPYL)PIPERAZINE 2HCl', 'Gbr 12935', 'GBR 12935 (dihydrochloride)', '67469-81-2']	414.267114	4.8788700000000045	positive	mcebio	pluskal_mce_1D2_D18_id
JGWQWVVSCQBAFC-DEDYPNTBSA-N	JGWQWVVSCQBAFC	O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2c1ccc(Br)c2	O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2c1ccc(Br)c2	1245792-67-9	['1245792-67-9', 'BCI-215', '(E)-2-Benzylidene-5-bromo-3-(cyclohexylamino)-2,3-dihydro-1H-inden-1-one', '1H-Inden-1-one, 5-bromo-3-(cyclohexylamino)-2,3-dihydro-2-(phenylmethylene)-, (2E)-', '(2E)-2-benzylidene-5-bromo-3-(cyclohexylamino)-3H-inden-1-one', 'C22H22BrNO', 'SCHEMBL6984391', 'CHEMBL4440035', 'CHEBI:143128', 'DTXSID701135398', 'EX-A3609', 'VZB79267', 'AKOS037648652', 'BS-15069', 'HY-121087', 'CS-0079429', 'D81258', '(2E)-2-benzylidene-5-bromo-3-(cyclohexylamino)-2,3-dihydro-1H-inden-1-one', '(2E)-5-Bromo-3-(cyclohexylamino)-2,3-dihydro-2-(phenylmethylene)-1H-inden-1-one', '1245792-67-9', 'BCI-215', '1245792-67-9']	395.088476	5.5282700000000045	positive	mcebio	pluskal_mce_1D2_D18_id
HVJSIEVASHGLBF-UHFFFAOYSA-N	HVJSIEVASHGLBF	N#CC(=C(O)c1c(Cl)cc(Cl)cc1)c1nc2c(ccc(Cl)c2)c(=O)[nH]1	N#CC(=C(O)c1c(Cl)cc(Cl)cc1)c1nc2c(ccc(Cl)c2)c(=O)[nH]1	Ciliobrevin D	['Ciliobrevin D', '1370554-01-0', '2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile', '2-(7-chloro-4-oxo-3,4-dihydroquinazolin-2(1H)-ylidene)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile', 'JKKSCGHDRHRWOQ-VBKFSLOCSA-N', 'BCP31593', 'NCGC00347942-01', 'Cytoplasmic Dynein Inhibitor, Ciliobrevin D', 'Ciliobrevin D', 'Ciliobrevin D', '1370554-01-0']	390.96821	5.195230000000001	negative	mcebio	pluskal_mce_1D2_D18_id
UEWSIIBPZOBMBL-UHFFFAOYSA-N	UEWSIIBPZOBMBL	NC(=O)c1c(O)nc[nH]1	NC(=O)c1c(O)nc[nH]1	5-hydroxy-1H-imidazole-4-carboxamide	['5-hydroxy-1H-imidazole-4-carboxamide', '56973-26-3', 'Bredinin aglycone', '4-carbamoylimidazolium 5-olate', '4-hydroxy-1H-imidazole-5-carboxamide', 'SM-108', '5-hydroxyimidazole 4-carboxamide', '1H-Imidazole-4-carboxamide, 5-hydroxy-', '5-HYDROXY-3H-IMIDAZOLE-4-CARBOXAMIDE', 'SM 108', '5-Hydroxy-3H-imidazole-4-carboxylic acid amide', 'U6IZ97918F', '56973-26-3 (free base)', 'NSC-266026', 'un5-hydroxy-1H-imidazole-4-carboxamide', 'FF-10501', 'FF-10501-01', '5-Hydroxy-1H-imidazole-4-carboxamide;SM-108', 'alpha-Propionyl-dihydroartemether', 'mizoribine base', 'UNII-U6IZ97918F', 'mizoribine aglycone', '4-carbamoyl-5-hydroxyimidazole', '4-carbamoylimidazolium-5 olate', '4-carbamoylimidazolium-5-olate', 'SCHEMBL3025277', '4-carbamoyl-imidazolium-5-olate', 'CHEMBL4303691', 'SCHEMBL13219030', '5-hydroxyimidazole-4-carboxamide', 'CHEBI:88290', 'DTXSID60205574', 'UEWSIIBPZOBMBL-UHFFFAOYSA-N', 'AMY15291', 'MFCD06797616', 'NSC266026', 'AKOS006287688', 'AKOS015917867', 'AC-7529', 'NSC 266026', '4(5)-hydroxy-5(4)-imidazolecarboxamide', '3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-alpha-ol, decahydro-3,6,9-trimethyl-, propionate (ester)', 'DS-10728', 'HY-106048', 'CS-0024727', 'FT-0630153', 'EN300-221830', 'J-517594', 'Q27160166', 'Z1198170628', '5-Hydroxy-1H-iMidazole-4-carboxaMide inverted exclamation mark inverted exclamation mark', 'Ampba', '4-Hydroxyimidazole-5-carboxamide', 'MBR-108', 'ACT08382', 'DB-012271', '5-Hydroxy-1H-imidazole-4-carboxamide; SM-108', '5-hydroxy-1H-imidazole-4-carboxamide', 'Bredinin aglycone', '56973-26-3']	127.038176	-1.3029200000000003	missing	mcebio	pluskal_mce_1D2_D18_id
VIBHJPDPEVVDTB-UHFFFAOYSA-N	VIBHJPDPEVVDTB	Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1	Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1	1360705-96-9	['1360705-96-9', 'ML-210', 'ML 210', '[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone', '(4-(bis(4-chlorophenyl)methyl)piperazin-1-yl)(5-methyl-4-nitroisoxazol-3-yl)methanone', 'ML210', 'CHEMBL1951048', 'BRD7528', 'BRD-7528', 'CID 49766530', 'TL_HRAS26', 'MLS003265661', 'SCHEMBL21965947', 'CHEBI:92034', 'HMS3874L03', 'BCP29439', 'EX-A3516', 'BDBM50547193', 'MFCD22666407', 'AKOS030568049', '[4-[Bis(4-chlorophenyl)methyl]-1-piperazinyl](5-methyl-4-nitro-3-isoxazolyl)methanone', 'NCGC00386679-01', 'NCGC00386679-02', 'AC-36416', 'BM170835', 'BS-51618', 'SMR001941104', 'DB-190088', 'HY-100003', 'ML 210, >=98% (HPLC)', 'CS-0017911', 'S0788', 'D83838', 'BRD-K01877528-001-01-6', 'BRD-K01877528-001-02-4', 'BRD-K01877528-001-03-2', 'BRD-K01877528-001-04-0', 'BRD-K01877528-001-07-3', 'BRD-K01877528-001-08-1', 'BRD-K01877528-001-09-9', 'BRD-K01877528-001-11-5', 'Q27163827', '[4-[bis(4-chlorophenyl)methyl]-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone', 'CID 49766530; CID-49766530; CID49766530; ML-210; ML 210', '1-[BIS(4-CHLOROPHENYL)METHYL]-4-(5-METHYL-4-NITRO-1,2-OXAZOLE-3-CARBONYL)PIPERAZINE', '1360705-96-9', 'ML-210', '1360705-96-9']	474.08616	4.145970000000004	both	mcebio	pluskal_mce_1D2_D18_id
WZBDRAAGHRCRKM-UHFFFAOYSA-N	WZBDRAAGHRCRKM	Oc1cc2nc3ccccc3nc2c2ccccc12	Oc1cc2nc3ccccc3nc2c2ccccc12	sAJM589	['sAJM589', '2089-82-9', 'Benzo[a]phenazin-5-ol', '5-Hydroxybenzo[a]phenazine', 'sAJM-589', '5,10-diazatetraphen-12-ol', 'benzo[a]phenazin-5(7H)-one', 'CHEMBL4796663', 'SCHEMBL14328958', 'CAA08982', 'AKOS040742608', 'MS-23490', 'HY-122683', 'CS-0088284', 'G12592', 'SR-01000318608', 'SR-01000318608-1', 'Benzo[a]phenazine-5-ol', 'sAJM589', 'sAJM589', '2089-82-9']	246.079313	1.89413	positive	mcebio	pluskal_mce_1D2_D18_id
HJSSPYJVWLTYHG-UHFFFAOYSA-N	HJSSPYJVWLTYHG	COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(C)cc3)cc2)cc(OC)c1	COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(C)cc3)cc2)cc(OC)c1	1349796-36-6	['1349796-36-6', 'XL765', '1123889-87-1', 'PI3K-IN-1', 'N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide', 'SAR245409 (XL765)', 'XL 765', 'N-(4-(N-(3-((3,5-dimethoxyphenyl)amino)quinoxalin-2-yl)sulfamoyl)phenyl)-3-methoxy-4-methylbenzamide', 'XL-147 derivative 1', 'N-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxy-4-methylbenzamide', 'CHEBI:71958', 'XL-765,SAR245409', 'Exelixis pI3K inhibitor', 'N-[4-[[[3-[(3,5-dimethoxyphenyl)amino]-2-quinoxalinyl]amino]sulfonyl]phenyl]-3-methoxy-4-methyl-benzamide', 'C31H29N5O6S', 'CS-0230', 'XL-765, SAR245409', 'MLS006011009', 'N-[2-[(3,5-Dimethoxyphenyl)amino]quinoxalin-3-yl]-4-[(4-methyl-3-methoxyphenyl)carbonyl]aminophenylsulfonamide', 'GTPL7964', 'SCHEMBL8739843', 'CHEMBL3349370', 'EX-A234', 'EX-A278', 'HMS3295O01', 'HMS3654D20', 'BCP02276', 'BCP32612', 'MFCD18252649', 'NSC755808', 'NSC768100', 'NSC800992', 's1523', 'AKOS025401936', 'CCG-270195', 'NSC-755808', 'NSC-768100', 'NSC-800992', 'NCGC00346541-01', 'NCGC00346541-08', 'AC-27422', 'AC-33163', 'HY-12068', 'LS-15306', 'SMR004702807', 'FT-0753985', 'FT-0761386', 'SW218114-2', 'A25640', 'A887772', 'J-006627', 'J-523311', 'BRD-K75308783-001-01-3', 'Q27089152', 'N-[4-({[3-(3,5-Dimethoxyanilino)-2-quinoxalinyl]amino}sulfonyl)phenyl]-3-methoxy-4-methylbenzamide', 'N-[4-[[[3-[(3,5-Dimethoxyphenyl)amino]-2-quinoxalinyl]amino]sulfonyl]phenyl]-3-methoxy-4-methylbenzamide', 'XL-765', 'DA-45835', '1349796-36-6', 'PI3K-IN-1', '1349796-36-6']	599.183855	2.2052	negative	mcebio	pluskal_mce_1D2_D19_id
IHLVSLOZUHKNMQ-UHFFFAOYSA-N	IHLVSLOZUHKNMQ	c1ccc(-c2nn3CCCc3c2-c2c3ccc(OCCN4CCOCC4)cc3ncc2)nc1	c1ccc(-c2nn3CCCc3c2-c2c3ccc(OCCN4CCOCC4)cc3ncc2)nc1	LY2109761	['LY2109761', '700874-71-1', 'LY-2109761', 'LY 2109761', '4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine', 'DV3HD37UBK', '4-(5,6-Dihydro-2-(2-pyridinyl)-4H-pyrrolo(1,2-b)pyrazol-3-yl)-7-(2-(4-morpholinyl)ethoxy)quinoline', '4-[5,6-Dihydro-2-(2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-7-[2-(4-morpholinyl)ethoxy]quinoline', 'Quinoline, 4-(5,6-dihydro-2-(2-pyridinyl)-4H-pyrrolo(1,2-b)pyrazol-3-yl)-7-(2-(4-morpholinyl)ethoxy)-', 'IHLVSLOZUHKNMQ-UHFFFAOYSA-N', 'Quinoline, 4-[5,6-dihydro-2-(2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-7-[2-(4-morpholinyl)ethoxy]-', 'UNII-DV3HD37UBK', 'Dihydropyrrolopyrazole, 15d', 'MLS006010968', 'CHEMBL260015', 'GTPL8075', 'SCHEMBL3737735', 'BDBM21509', 'DTXSID30470111', 'EX-A071', 'HMS3674E17', 'AMY24227', 'BCP02824', 'MFCD12923354', 'NSC765632', 's2704', 'AKOS022183732', 'BCP9000868', 'CCG-269143', 'CS-0571', 'NSC-765632', 'SB19481', 'NCGC00242598-01', 'NCGC00242598-03', 'NCGC00242598-10', 'AC-30289', 'AS-56101', 'HY-12075', 'SMR004702772', 'FT-0698866', 'J-514249', 'LY2109761,CAS:700874-71-1', 'Q27082613', '4-[2-({4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-a]pyrazol-3-yl]quinolin-7-yl}oxy)ethyl]morpholine', '4-[2-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyethyl]morpholine', '4-[5,6-dihydro-2-(2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-7-[2-(4-morpholinyl)ethoxy]-quinoline', '7-(2-morpholin-4-yl-ethoxy)-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-quinoline', '7-(2-morpholin-4-ylethoxy)-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)quinoline', 'LY2109761', 'LY2109761', '700874-71-1']	441.216475	2.11192	positive	mcebio	pluskal_mce_1D2_D19_id
UWNXGZKSIKQKAH-SSEXGKCCSA-N	UWNXGZKSIKQKAH	Cc1cc(CNC(CO)C(=O)O)c(OCc2cc(C#N)ccc2)cc1OCc1c(C)c(-c2cc3c(cc2)OCCO3)ccc1	Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cc(C#N)ccc2)cc1OCc1c(C)c(-c2cc3c(cc2)OCCO3)ccc1	BMS-1001	['BMS-1001', '2113650-03-4', '(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid', '(2-((3-Cyanobenzyl)oxy)-4-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)-5-methylbenzyl)-D-serine', '(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid', 'BMS1001', 'CHEMBL4084368', 'SCHEMBL23258931', 'EX-A3527', 's9610', 'AKOS040759411', 'AC-36475', 'TS-09809', 'HY-120647', 'CS-0078526', '(2R)-2-[({2-[(3-cyanophenyl)methoxy]-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy}-5-methylphenyl}methyl)amino]-3-hydroxypropanoic acid', '2113650-04-5', 'BMS-1001 (hydrochloride)', 'BMS-1001 HCl', 'BMS-1001 hydrochloride', '(2-((3-Cyanobenzyl)oxy)-4-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)-5-methylbenzyl)-D-serine hydrochloride', '(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride', 'N-[[2-[(3-</wbr>cyanophenyl)</wbr>methoxy]-4-</wbr>[[3-(2,3-di</wbr>hydro-1,4-</wbr>benzodioxin-</wbr>6-yl)-2-methyl</wbr>phenyl]meth</wbr>oxy]-5-methyl</wbr>phenyl]methyl</wbr>]-D-serine, monohydro</wbr>chloride', 'bms1001 hcl', 'SCHEMBL23298343', 'methylbenzyl)-D-serine hydrochloride', 'AC-36501', 'BS-45548', 'HY-120635', 'CS-0078503', '(2-((3-Cyanobenzyl)oxy)-4-((3-(2,3-', 'E75010', 'dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)-5-', '(2-((3-Cyanobenzyl)oxy)-4-((3-(2,3- dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)-5- methylbenzyl)-D-serine hydrochloride', '(2-((3-Cyanobenzyl)oxy)-4-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)-5-methylbenzyl)-D-serinehydrochloride', '(2R)-2-[({2-[(3-cyanophenyl)methoxy]-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy}-5-methylphenyl}methyl)amino]-3-hydroxypropanoic acid hydrochloride', 'BMS-1001', 'BMS-1001 (hydrochloride)', '2113650-04-5']	594.236601	2.748500000000001	negative	mcebio	pluskal_mce_1D2_D19_id
VXQIPRWKLACSKZ-UHFFFAOYSA-N	VXQIPRWKLACSKZ	Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)cc1	Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)cc1	670270-31-2	['670270-31-2', 'IU1-47', '1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one', '1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(piperidin-1-yl)ethanone', '1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(piperidin-1-yl)ethan-1-one', '1-[1-(4-CHLOROPHENYL)-2,5-DIMETHYLPYRROL-3-YL]-2-(PIPERIDIN-1-YL)ETHANONE', 'SCHEMBL6922465', 'EX-A5161', 'IU1 47', '1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone', 'AKOS000811746', 'IU1-47?', 'BI167097', 'MS-24978', 'HY-122243', 'CS-0083044', 'G13242', 'EN300-1663658', 'Z55128738', 'F1142-6074', 'A8F', '1-[1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-piperidinyl)ethanone', '670270-31-2', 'IU1-47', '670270-31-2']	330.149891	4.062000000000003	positive	mcebio	pluskal_mce_1D2_D19_id
WECKJONDRAUFDD-ZDUSSCGKSA-N	WECKJONDRAUFDD	O=C(NC1CN2CCC1CC2)c1ccc(Cl)cc1	O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1	711085-63-1	['711085-63-1', 'PNU-282987', '123464-89-1', 'Benzamide, N-(3R)-1-azabicyclo[2.2.2]oct-3-yl-4-chloro-', 'PNU282987', 'PNU 282987', 'PNU-282987 free base', '(R)-4-chloro-N-(quinuclidin-3-yl)benzamide', 'N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide', 'PNU-282987 (free base)', 'PNU-282,987', 'CHEMBL177611', '27M563MU5U', 'N-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-4-chlorobenzamide', 'Benzamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-4-chloro-', 'CHEMBL554984', 'UNII-27M563MU5U', 'PNU282987.HCl', 'SCHEMBL677422', 'GTPL3988', 'CHEBI:92508', 'DTXSID701018122', 'HMS3268J18', 'HMS3413E04', 'HMS3677E04', 'BCP30127', 'EX-A3238', 'BDBM50161753', 'BDBM50161764', 'MFCD08703110', 'AKOS016339643', 'AKOS024457037', 'KS-1399', 'SDCCGSBI-0633771.P001', 'NCGC00092364-01', 'NCGC00092364-02', 'NCGC00092364-03', 'NCGC00092364-04', 'NCGC00092364-05', 'NCGC00092364-06', 'NCGC00092364-13', 'AC-35375', 'AS-69798', 'HY-12560', 'BCP0726000208', 'CS-0012030', 'P2774', '(R)-4-chloro-N-(quinuclidin-8-yl)benzamide', 'F81797', 'J-004946', 'BRD-K28863208-001-01-2', 'N-(3r)-1-azabicyclo[2,2,2]oct-3-yl-4-chlorobenzamide', 'N-(R)-1-Aza-bicyclo[2.2.2]oct-3-yl-4-chloro-benzamide', 'n-[(3r)-1-azabicyclo[2.2.2]oct-3-yl]-4-chlorobenzamide', 'N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-4-chlorobenzamide; compound with hydrochloride', 'PNU282987; PNU 282987; PNU282,987; PNU-282,987; PNU 282,987', '(R)-4-Chloro-N-(quinuclidin-3-yl)benzamide;N-[(3R)-1-Azabicyclo[2.2.2]oct-3-yl]-4-chlorobenzamide', 'PNU-282987 hydrochloride', 'DB-074386', 'N-[(3R)-1-Azabicyclo[2.2.2]octane-3-yl]-4-chlorobenzamide', '711085-63-1', 'PNU-282987', '123464-89-1']	264.102941	2.10929	positive	mcebio	pluskal_mce_1D2_D19_id
JQGOCCALXFSRHZ-UHFFFAOYSA-N	JQGOCCALXFSRHZ	Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1	Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1	879487-87-3	['879487-87-3', 'R-268712', 'R268712', '2-(4-(2-Fluoro-5-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)phenyl)-1H-pyrazol-1-yl)ethan-1-ol', '2-[4-[2-Fluoro-5-[3-(6-methylpyridine-2-yl)-1H-pyrazol-4-yl] phenyl] pyrazol-1-yl]ethanol', '2-[4-[2-fluoro-5-[5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethanol', '2-(4-{2-FLUORO-5-[3-(6-METHYLPYRIDIN-2-YL)-1H-PYRAZOL-4-YL]PHENYL}PYRAZOL-1-YL)ETHANOL', 'CID 11703284', 'C20H18FN5O', 'SCHEMBL5198271', 'CHEMBL4303194', 'DTXSID301127927', 'AMY16880', 'BCP25191', 'EX-A2776', 'AKOS025142077', 'CS-5618', '4-[2-Fluoro-5-[3-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazole-1-ethanol', 'NCGC00387472-01', 'AC-31415', 'BS-17770', 'HY-12953', 'R 268712', '879487-87-3', 'R-268712', '879487-87-3']	363.149538	2.24725	positive	mcebio	pluskal_mce_1D2_D19_id
BCFKACXAIBEPKR-UHFFFAOYSA-N	BCFKACXAIBEPKR	Cc1c[nH]c2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc(-c3cccc(CC#N)c3)c12	Cc1c[nH]c2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)nc(-c3cccc(CC#N)c3)c12	SGI-7079	['SGI-7079', '1239875-86-5', '2-(3-(2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)acetonitrile', 'CHEMBL3809908', 'SGI7079', '3-[2-[[3-Fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzeneacetonitrile', 'Benzeneacetonitrile, 3-[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-', '2-[3-(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]acetonitrile', '2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile', 'SCHEMBL3032802', 'BCP21014', 'EX-A1513', 'SGI 7079; SGI707', 'BDBM50172076', 's7847', 'AKOS027439886', 'CCG-269290', 'CS-5607', 'AC-31429', 'HY-12964', 'LS-15137', 'DS-002524', 'F85390', 'A890621', 'SGI 7079', '2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl', 'SGI-7079', 'SGI-7079', '1239875-86-5']	455.223372	2.57421	missing	mcebio	pluskal_mce_1D2_D19_id
MTPVBMVUENFFLL-HXUWFJFHSA-N	MTPVBMVUENFFLL	O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O	O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O	RSV604	"['RSV604', '676128-63-5', 'RSV-604', 'RSV 604', 'A-60444', '6NF9HI6D98', '(S)-1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)urea', 'UNII-6NF9HI6D98', '1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea', ""(S)-N-(2-Fluorophenyl)-N'-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo(E)(1,4)diazepin-3-yl)urea"", '1-(2-Fluorophenyl)-3-((3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea', ""Urea, N-((3S)-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(2-fluorophenyl)-"", '(S)-1-(2-Fluoro-phenyl)-3-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea', 'SCHEMBL641779', 'CHEMBL223402', 'DTXSID101125220', 'BCB12863', 'BCP19830', 'EX-A1687', 'AKOS030526874', 'CS-4438', 'DB15197', 'NCGC00510789-01', 'AC-35515', 'HY-12993', 'MS-26434', 'RSV604, >=98% (HPLC)', 'F85201', 'A-58175', 'A902363', 'RSV604', 'RSV604', '676128-63-5']"	388.133554	2.892360000000001	positive	mcebio	pluskal_mce_1D2_D19_id
FPEIJQLXFHKLJV-UHFFFAOYSA-N	FPEIJQLXFHKLJV	c1cc(CN2CCC(n3ncc4c3nc(-c3cc5c(cc3)[nH]cc5)nc4N3CCOCC3)CC2)cnc1	c1cc(CN2CCC(n3ncc4c3nc(-c3cc5c(cc3)[nH]cc5)nc4N3CCOCC3)CC2)cnc1	WAY-600	['WAY-600', '1062159-35-6', '4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine', '4-(6-(1H-Indol-5-yl)-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)morpholine', '5-[4-(morpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-1H-indole', 'C28H30N8O', 'WAY 600', 'pyrazolo pyrimidine, 5u', 'MLS006011005', 'CHEMBL583194', 'SCHEMBL5000751', 'BDBM35615', 'DTXSID00649397', 'HMS3656N13', 'BCP02897', 'EX-A4657', 's2689', 'AKOS027301581', 'CCG-269655', 'CS-6895', 'SB16562', 'NCGC00346634-01', 'NCGC00346634-03', 'AC-28452', 'HY-15272', 'MS-29189', 'SMR004702803', 'BCP0726000274', 'DB-100411', 'SW219922-1', 'F85535', 'A911375', 'Z2235801956', '6-(1H-Indol-5-yl)-4-(4-morpholinyl)-1-[1-(3-pyridinylmethyl)-4-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine', '6-(1H-Indol-5-yl)-4-(morpholin-4-yl)-1-{1-[(pyridin-3-yl)methyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidine', 'WAY600', 'WAY-600', 'WAY-600', '1062159-35-6']	494.254258	2.3711200000000003	positive	mcebio	pluskal_mce_1D2_D19_id
QOECJCJVIMVJGX-UHFFFAOYSA-N	QOECJCJVIMVJGX	COc1c(OCCCN2CCCC2)cc2nc(C3CCCCC3)nc(NC3CCN(C(C)C)CC3)c2c1	COc1c(OCCCN2CCCC2)cc2nc(C3CCCCC3)nc(NC3CCN(C(C)C)CC3)c2c1	1255580-76-7	['1255580-76-7', 'UNC0638', 'UNC-0638', 'UNC 0638', '2-Cyclohexyl-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine', '1255517-77-1', '2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine', '4-Quinazolinamine, 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)-4-piperidinyl]-7-[3-(1-pyrrolidinyl)propoxy]-', 'CHEMBL1231795', '26A103L2FO', '2-Cyclohexyl-6-methoxy-N-[1-(1-methylethyl)-4-piperidinyl]-7-[3-(1-pyrrolidinyl)propoxy]-4-quinazolinamine', '2-Cyclohexyl-N-(1-isopropyl-4-piperidinyl)-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]-4-quinazolinamine', 'UNC06381', '2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine', '2-Cyclohexyl-6-Methoxy-N-[1-(1-Methylethyl)piperidin-4-Yl]-7-(3-Pyrrolidin-1-Ylpropoxy)quinazolin-4-Amine', 'UNII-26A103L2FO', '2-CYCLOHEXYL-N-(1-ISOPROPYLPIPERIDIN-4-YL)-6-METHOXY-7-[3-(PYRROLIDIN-1-YL)PROPOXY]QUINAZOLIN-4-AMINE', '4-QUINAZOLINAMINE, 2-CYCLOHEXYL-6-METHOXY-N-(1-(1-METHYLETHYL)-4-PIPERIDINYL)-7-(3-(1-PYRROLIDINYL)PROPOXY)-', 'MLS006010242', 'GTPL7015', 'SCHEMBL14844528', 'CHEBI:95074', 'DTXSID30154787', 'HMS3426M09', 'HMS3743O07', 'BCP06142', 'EX-A2205', 'BDBM50353128', 'NSC764517', 's8071', 'AKOS024458105', 'CCG-208706', 'CS-2035', 'NSC-764517', 'SB19045', 'NCGC00189220-01', 'NCGC00189220-03', 'NCGC00189220-05', 'AC-32711', 'AS-74910', 'HY-15273', 'SMR004701318', 'DB-211663', 'DB-260963', 'C72005', 'A920192', 'J-509244', 'Q27089086', '2-Cyclohexyl-6-methoxy-N-[1-(1-methylethyl)-4-piperidinyl]-7-[3-(1-pyrrolidinyl)propoxy]-4-quinazoli', '2-cyclohexyl-N-(1-isopropyl-4-piperidyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine', '2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amin', '1255580-76-7', 'UNC0638', '1255580-76-7']	509.372976	4.046940000000003	both	mcebio	pluskal_mce_1D2_D20_id
FTBQORVNHOIASH-CKYFFXLPSA-N	FTBQORVNHOIASH	CCC1=CC2C(C1)CC2(CN)CC(=O)O	CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O	Mirogabalin	['Mirogabalin', '1138245-13-2', 'Mirogabalin [INN]', '2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid', '2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid', 'S7LK2KDM5U', 'Bicyclo(3.2.0)hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-', 'A-200-0700', 'A200-0700', 'UNII-S7LK2KDM5U', '((1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo(3.2.0)hept-3-en-6-yl)acetic acid', '[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid', '2-[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid', 'Mirogabalin [USAN:INN]', 'DS 5565', '[3H]mirogabalin', 'Bicyclo[3.2.0]hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-', 'mirogabalin-besylate', 'Mirogabalin (USAN/INN)', 'MIROGABALIN [USAN]', 'Mirogabalin (DS-5565)', 'MIROGABALIN [WHO-DD]', 'A 200-0700', 'GTPL8303', 'SCHEMBL1816421', 'CHEMBL3545125', 'GTPL12597', 'FTBQORVNHOIASH-CKYFFXLPSA-N', 'DTXSID001032301', 'AMY11272', 'BCP29010', 'EX-A1736', 's6632', 'AKOS032945006', 'CS-6008', 'DB11825', 'AC-29882', 'AS-73453', 'BM166964', 'HY-12650', 'NS00073364', 'D11203', 'EN300-20087478', 'Aminomethyl)-3-ethyl-bicyclo(3.2.0)hept-3-ene-6-acetic acid', '[(1r,5s,6s)-6-aminomethyl-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid', 'J3.545.546I', '[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hepta-3-ene-6-yl]acetic acid', '1138245-21-2', 'Mirogabalin besylate', 'Mirogabalin besilate', 'Mirogabalin besylate [USAN]', '01F4FRP8YL', '2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;benzenesulfonic acid', 'Mirogabalin besilate (JAN)', 'Mirogabalin Besylate (USAN)', '2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid compound with benzenesulfonic acid (1:1)', 'Bicyclo(3.2.0)hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-, benzenesulfonate (1:1)', 'MIROGABALIN BESILATE [JAN]', 'UNII-01F4FRP8YL', 'Mirogabalin besilate [WHO-DD]', 'SCHEMBL1883872', 'CHEMBL3545257', 'AMY16760', 'EX-A2817', 'MFCD31631215', 'AC-30336', 'MS-25889', 'HY-108006', 'CS-0027136', 'D10790', 'A901402', '2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid besylate', '2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)aceticacidbesylate', '[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid benzenesulfonate;', '[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid monobenzenesulfonate', '2-[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid; benzenesulfonic acid', 'DS 5565 besylate', 'Mirogabalin', 'Mirogabalin besylate', '1138245-21-2']	209.141579	1.7824000000000002	positive	mcebio	pluskal_mce_1D2_D20_id
NYBZCKAQIIPSDS-UHFFFAOYSA-N	NYBZCKAQIIPSDS	COc1c(F)c(F)c(-c2c3nc(C)cc(C(F)(F)F)n3nc2C)cc1	COc1c(F)c(F)c(-c2c3nc(C)cc(C(F)(F)F)n3nc2C)cc1	VU6005649	['VU6005649', '2137047-43-7', '3-(2,3-difluoro-4-methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine', 'CHEMBL4160748', 'VU 6005649', '3-(2,3-Difluoro-4-methoxy-phenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine', 'GLXC-15085', 'BCP26082', 'EX-A2616', 'BDBM50283472', 'AKOS040740549', 'AC-36180', 'MS-25602', 'HY-107982', 'CS-0031100', 'E80492', 'A927927', 'Pyrazolo[1,5-a]pyrimidine, 3-(2,3-difluoro-4-methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)-', 'VU6005649', 'VU6005649', '2137047-43-7']	357.090053	3.097970000000001	positive	mcebio	pluskal_mce_1D2_D20_id
YFKDCGWIINMRQY-UHFFFAOYSA-O	YFKDCGWIINMRQY	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)O)ccc(S(=O)(=O)O)c2)cc1	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)O)ccc(S(=O)(=O)O)c2)cc1	4-{[4-(Diethylamino)phenyl](2,5-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium	['4-{[4-(Diethylamino)phenyl](2,5-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium', 'MOLI001013', 'SCHEMBL866914', 'DTXSID10860859', 'DB09136', 'NS00069521', 'Q22075850', 'LS-187352', '68238-36-8', 'Isosulfan blue inner salt', 'Isosulfan blue', '748080-29-7', 'NS6Q291771', 'Ethanaminium, N-(4-((4-(diethylamino)phenyl)(2,5-disulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, inner salt', '2-((4-(Diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)-4-sulfobenzenesulfonate', 'UNII-NS6Q291771', 'DTXSID70225783', 'Q27285030', '2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-4-sulfobenzenesulfonate', 'Sulphan Blue', 'Isosulfan blue [USAN]', 'Iso-sulfan blue', 'PATENTBLUEVIOLET', 'Sulphan blue 2,5-disulfophenyl isomer', 'LYMPHAZURIN', 'Sodium 2-((4-(diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)benzene-1,4-disulfonate', 'DTXSID8057805', 'P-1888', 'P-4125', '39N9K8S2A4', 'MFCD00867653', 'NSC-734902', 'Ethanaminium, N-(4-((4-(diethylamino)phenyl)(2,5-disulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, hydroxide, inner salt, sodium salt', 'Sulfanblau', 'Isosulfan blue (USAN)', 'Disulphin Blau', 'Patent blau V', 'Azul isosulfano', 'Bleu isosulfan', 'Blu isosulfan', 'UNII-39N9K8S2A4', 'HSDB 8071', 'Azul de isosulfan', 'P 1888', 'P 4125', 'Lymphazurin (TN)', '(4-(alpha-(p-(Diethylamino)phenyl)-2,5-disulfobenzylidene)-2,5-cyclohexadien-1-ylidene)diethylammonium hydroxide, inner salt, sodium salt', 'ISOSULFAN BLUE [VANDF]', 'SCHEMBL3324345', 'CHEMBL1200859', 'DTXCID6031594', 'ISOSULFAN BLUE [WHO-DD]', 'Tox21_113733', 'ISOSULFAN BLUE [ORANGE BOOK]', 'AKOS015904521', 'FD10698', 'NSC 734902', 'NCGC00253597-01', 'SY238240', 'CAS-68238-36-8', 'D04634', 'SULPHAN BLUE 2,5-DISULFOPHENYL ISOMER [MI]', '(4-(.ALPHA.-(P-(DIETHYLAMINO)PHENYL)-2,5-DISULFOBENZYLIDENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)DIETHYLAMMONIUM HYDROXIDE, INNER SALT, SODIUM SALT', 'ETHANAMINIUM, N-(4-((4-(DIETHYLAMINO)PHENYL)(2,5-DISULFOPHENYL)METHYLENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)-N-ETHYL-, INNER SALT, SODIUM SALT', 'SODIUM 2-((4-(DIETHYLAMINO)PHENYL)(4-(DIETHYLIMINIO)CYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL)BENZENE-1,4-DISULPHONATE', 'sodium;2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate', '4-{[4-(Diethylamino)phenyl](2,5-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium', 'Isosulfan blue', '68238-36-8']	545.177455	3.7413500000000015	positive	mcebio	pluskal_mce_1D2_D20_id
YAUMOGALQJYOJQ-UHFFFAOYSA-N	YAUMOGALQJYOJQ	COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1	COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1	1133819-87-0	['1133819-87-0', 'MSDC 0602', 'MSDC-0602', '5-(4-(2-(3-methoxyphenyl)-2-oxoethoxy)benzyl)thiazolidine-2,4-dione', 'Azemiglitazone', '81MXZ6QOBM', 'CHEMBL4291468', '2,4-Thiazolidinedione, 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-', 'UNII-81MXZ6QOBM', '5-{4-[2-(3-methoxyphenyl)-2-oxoethoxy]benzyl}-1,3-thiazolidine-2,4-dione', '5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione', '5-(4-(2-(3-METHOXYPHENYL)-2-OXOETHOXY)BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE', '5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'YAUMOGALQJYOJQ-UHFFFAOYSA-N', 'AZEMIGLITAZONE [INN]', 'SCHEMBL623654', 'AZEMIGLITAZONE [WHO-DD]', 'MSDC-0602?', 'BCP33206', 'EX-A5498', 'BDBM50466687', 'AKOS027382993', 'AS-56058', 'Azemiglitazone;MSDC-0602; MSDC0602', 'DB-090848', 'HY-108022', 'CS-0027173', 'N17076', 'Q27269255', '(+/-)-5-(4-(2-(3-METHOXYPHENYL)-2-OXOETHOXY)BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE', '1133819-87-0', 'MSDC-0602', '1133819-87-0']	371.082744	1.81676	negative	mcebio	pluskal_mce_1D2_D20_id
CFBUZOUXXHZCFB-UHFFFAOYSA-N	CFBUZOUXXHZCFB	COc1c(OC2CCCC2)cc(C2(C#N)CCC(C(=O)O)CC2)cc1	COc1c(OC2CCCC2)cc(C2(C#N)CCC(C(=O)O)CC2)cc1	Cilomilast	['Cilomilast', '153259-65-5', 'Ariflo', 'SB 207499', 'SB-207499', '153259-69-9', 'SB207499', 'trans-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid', 'CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID', 'Cilomilast-d9', '4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid', '164414-71-5', '8ATB1C1R6X', 'cis-4-Cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)cyclohexanecarboxylic acid', 'CHEMBL511115', 'DTXSID6046686', 'NCGC00167520-01', '4-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)cyclohexane-1-carboxylic acid', 'Cilomilast [USAN:INN]', 'CIO', '1794779-92-2', '4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)cyclohexane-1-carboxylic acid', '4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid', 'Cyclohexanecarboxylic acid,4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]-, trans-', 'Ariflo (TN)', 'UNII-8ATB1C1R6X', 'Cilomilast (JAN/USAN/INN)', '1xlx', '1xom', 'cis-4-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexanecarboxylic acid', 'cis-4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-4-cyanocyclohexane-1-carboxylic acid', 'CILOMILAST [MI]', 'CILOMILAST [INN]', 'CILOMILAST [JAN]', 'CILOMILAST [USAN]', 'CILOMILAST [VANDF]', 'CILOMILAST [MART.]', 'CILOMILAST [WHO-DD]', 'SCHEMBL26372', 'SCHEMBL27515', 'SCHEMBL27516', 'CHEMBL27220', 'CHEMBL32854', 'Cilomilast (SB-207499)', 'GTPL7407', 'DTXCID4026686', 'SCHEMBL13777301', 'BDBM14773', 'CHEBI:94683', 'DTXSID40861410', 'BCPP000280', 'GLXC-25763', 'HMS3654F10', 'HMS3884K17', 'BCP02394', 'Cilomilast, SB 207499, Ariflo', 'CS-B1491', 'EX-A1554', 'Tox21_112517', 'BDBM50346088', 'PDSP1_001287', 'PDSP2_001271', 's1455', 'AKOS015967197', 'AKOS030526103', 'AKOS040759016', 'AT10133', 'BCP9000529', 'CCG-267954', 'CS-0470', 'DB03849', 'SB19573', 'Cyclohexanecarboxylic acid, 4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)-, cis-', 'NCGC00167520-03', 'NCGC00167520-06', 'NCGC00390705-01', 'NCGC00485415-01', 'CS-15164', 'HY-10790', 'MS-25260', 'CAS-153259-65-5', 'NS00073272', 'SW219280-1', 'C13118', 'D01704', 'A809409', 'J-008995', 'J-520044', 'Q5120034', 'BRD-K62982419-001-01-2', '6-(3,4-Dimethoxy-phenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one', '4-Cyano-3-cyclopentyloxy-4-(4-methoxy-phenyl)-cyclohexanecarboxylic acid', '4-Cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)cyclohexanecarboxylic acid', '4-Cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)-cyclohexanecarboxylic acid', '4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-cyclohexanecarboxylic acid', '(1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)cyclohexane-1-carboxylic acid', '(1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)cyclohexanecarboxylic acid', '(1s,4s)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid', '4-Cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)-cyclohexanecarboxylic acid (Ariflo)', '4-Cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)-cyclohexanecarboxylic acid methyl ester', '4-Cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)-cyclohexanecarboxylic acid(Ariflo)', 'trans-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylicacid', 'Cilomelast', 'FT-0665037', '4-Cyano-4beta-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid', '4alpha-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1beta-carboxylic acid', 'Cilomilast', 'Cilomilast', '153259-65-5']	343.178358	3.0732500000000007	negative	mcebio	pluskal_mce_1D2_D20_id
FHIDNBAQOFJWCA-UAKXSSHOSA-N	FHIDNBAQOFJWCA	O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F	5-Fluorouridine	['5-Fluorouridine', '316-46-1', '5-Fur', 'Uridine, 5-fluoro-', '5-Fluoro Uridine', 'fluorouridine', '1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione', '5-Fluorouracil 1beta-D-ribofuranoside', 'FUrd', 'MFCD00036832', '5-fluoro-1-(beta-d-ribofuranosyl)uracil', 'CHEMBL54918', 'CHEBI:40154', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione', '4K0M952561', 'Fur', '5-Fluoro-uridine', 'EINECS 206-260-3', 'NSC 146604', 'BRN 0033662', 'C9H11FN2O6', '1-(b-D-Xylofuranosyl)-5-fluorouracil', 'NSC-146604', 'UNII-4K0M952561', '5UD', '5-fluoro-d-uridine', 'beta-D-5FdU', '4pb2', 'cid_1821', 'SCHEMBL53091', '4-24-00-01231 (Beilstein Handbook Reference)', 'BIDD:GT0496', 'AMY247', 'GTPL4614', 'DTXSID4040397', '18814-21-6', 'AFU', 'BDBM50132299', 'AKOS015852922', 'AKOS015918304', '5-Fluorouracil 1-.beta.-D-arabinosyl', 'DB01629', '5-Fluorouridine, >=99.0% (HPLC)', 'NCGC00142485-01', 'NCGC00142485-02', 'NCGC00142485-03', '1-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,3-dihy dropyrimidine-2,4-dione', '5-Fluoro-1-.beta.-D-ribofuranosyluracil', 'AS-13467', 'BP-58617', 'PD008907', 'DB-005381', 'HY-107856', 'CS-0030739', 'NS00015326', '5-FLUOROURACIL-.BETA.-D-RIBOFURANOSIDE', 'EN300-221740', 'F58596', '5-FLUOROURACIL-1.BETA.-D-RIBOFURANOSIDE', 'A820941', 'J-700089', 'Q27073979', 'Z1741958657', '1-.beta.-D-Arabinofuranosyl-5-fluoro-(1H,3H)-pyrimidine-2,4-dione', '2,4(1H,3H)-Pyrimidinedione, 1-.beta.-D-arabinofuranosyl-5-fluoro-', '5-Fluorouridine, proapoptotic anitproliferative plant growth regulator', '1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,4-dione', '1-((2R,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,4-dione', '1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,4-dione(5F-dUrd)', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-fluoro-pyrimidine-2,4-dione', '1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-fluoro-pyrimidine-2,4-dione;FLUOROURIDINE', '1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-pyrimidine-2,4-dione', '5-Fluorouridine', '5-Fluorouridine', '316-46-1']	262.060114	-0.9130200000000006	negative	mcebio	pluskal_mce_1D2_D20_id
BLSNYSFLZAWBIV-SFHVURJKSA-N	BLSNYSFLZAWBIV	O=C(CC(C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1	O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1	FT671	['FT671', '1959551-26-8', 'FT-671', '(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', 'CHEMBL4759513', 'yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-', '(S)-5-((1-(4,4-Difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one', '5-[[1-[(3~{s})-4,4-Bis(Fluoranyl)-3-(3-Fluoranylpyrazol-1-Yl)butanoyl]-4-Oxidanyl-Piperidin-4-Yl]methyl]-1-(4-Fluorophenyl)pyrazolo[3,4-D]pyrimidin-4-One', '5-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one', '5-({1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl}methyl)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one', 'SCHEMBL17894788', 'BLSNYSFLZAWBIV-SFHVURJKSA-N', '(S)-5-((1-(4,4-Difluoro-3-(3-fluoro-1H-pyrazol-1- yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4- fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4- one', '5-({1-[(3S)-4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl}methyl)-1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'EX-A4777', 'BDBM50560580', 'FT 671', 'AKOS040736162', 'BF166966', 'MS-29860', 'HY-107985', 'CS-0031102', 'F78356', '(S)-5-((1-(4,4-Difluoro-3-(3-fluoro-1H-pyrazol-1-', 'fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-', '8WK', 'FT671', 'FT671', '1959551-26-8']	533.17985	2.5883600000000007	both	mcebio	pluskal_mce_1D2_D20_id
YTPQSLLEROSACP-YUMQZZPRSA-N	YTPQSLLEROSACP	CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O	CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O	N,N'-Diacetyl-L-cystine	"[""N,N'-Diacetyl-L-cystine"", '5545-17-5', '(Ac-Cys-OH)2', ""N,N'-Diacetylcystine"", ""L-Cystine, N,N'-diacetyl-"", 'N,N-Diacetylcystine', 'DiNAC', 'NSC 203780', '5H6NA7JU5E', ""Cystine, N,N'-diacetyl-, L-"", '(2R)-2-acetamido-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid', 'C10H16N2O6S2', 'NSC-203780', ""N,N'-Diacetyl-L-cystine; Acetylcysteine Imp. C (EP); Acetylcysteine Impurity C"", 'EINECS 226-911-5', 'Acetylcysteine Impurity C', 'UNII-5H6NA7JU5E', 'SCHEMBL308082', 'CHEMBL4303405', ""N,N'-Diacetyl-L-cystine, 90%"", 'YTPQSLLEROSACP-YUMQZZPRSA-N', '(Ac-Cys-OH)2 (Disulfide bond)', 'MFCD00152053', ""N,N'-Diacetyl-L-cystine (>90%)"", 'AKOS027250793', 'CCG-257528', 'CCG-257560', 'FD21227', 'AS-49003', 'HY-114348', 'AM20100361', 'CS-0083231', 'NS00043182', 'ACETYLCYSTEINE IMPURITY C [EP IMPURITY]', 'D-7193', 'EN300-304165', 'A899770', 'Z2153972216', ""(2R,2'R)-3,3'-Disulfanediylbis(2-acetamidopropanoic acid)"", '(2R)-3-{[(2R)-2-carboxy-2-acetamidoethyl]disulfanyl}-2-acetamidopropanoic acid', 'DiNAC; (Ac-Cys-OH)2', ""N,N'-Diacetyl-L-cystine"", ""N,N'-Diacetyl-L-cystine"", '5545-17-5']"	324.044978	-0.4535999999999994	both	mcebio	pluskal_mce_1D2_D20_id
BEMNJULZEQTDJY-UHFFFAOYSA-N	BEMNJULZEQTDJY	Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1	Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1	1265229-25-1	['1265229-25-1', 'Debio-1347', 'CH5183284', 'zoligratinib', 'CH5183284 (Debio-1347)', 'CH-5183284', '(5-Amino-1-(2-methyl-1H-benzo[d]imidazol-6-yl)-1H-pyrazol-4-yl)(1H-indol-2-yl)methanone', 'Debio 1347', 'NR9ZYH80Z8', 'CHEMBL3907479', 'FF284', 'Methanone, (5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl)-1H-indol-2-yl-', '[5-Amino-1-(2-Methyl-1h-Benzimidazol-6-Yl)-1h-Pyrazol-4-Yl](1h-Indol-2-Yl)methanone', '[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(1H-indol-2-yl)methanone', 'UNII-NR9ZYH80Z8', '(5-AMINO-1-(2-METHYL-3H-BENZIMIDAZOL-5-YL)PYRAZOL-4-YL)-(1H-INDOL-2-YL)METHANONE', 'BEMNJULZEQTDJY-UHFFFAOYSA-N', 'ZOLIGRATINIB [INN]', 'Fgfr inhibitor debio 1347', 'DEBIO1347', 'ZOLIGRATINIB [WHO-DD]', 'GTPL9787', 'SCHEMBL10002991', 'HMS3674G21', 'HMS3748K13', 'BCP14354', 'EX-A1122', 'BDBM50197683', 'MFCD28502053', 'NSC782363', 'NSC800074', 's7665', 'AKOS027427006', 'CH5183284; Debio-1347', 'CCG-264725', 'CS-5504', 'DB12903', 'NSC-782363', 'NSC-800074', 'SB16908', 'NCGC00386433-01', 'AC-32960', 'BS-14797', 'CH5183284 (Debio-1347)?', 'HY-19957', 'CH 5183284', 'NS00073159', 'A901067', 'Q27285013', '(5-amino-1-(2-methyl-3H-benzo[d]imidazol-5-yl)-1H-pyrazol-4-yl)(1H-indol-2-yl)methanone', '[5-amino-1-(2-methyl-1H-benzimidazol-5-yl)-1H-pyrazol-4-yl]-(1H-indol-2-yl) methanone', '[5-Amino-1-(2-methyl-1H-benzimidazol-5-yl)-1H-pyrazol-4-yl]-(1H-indol-2-yl)-methanone', '[5-amino-1-(2-methyl-1H-benzimidazol-5-yl)-1H-pyrazol-4-yl]-(1H-indol-2-yl)methanone', '[5-amino-1-(2-methyl-3h-benzimidazol-5-yl)pyrazol-4-yl](1h-indol-2-yl)methanone', '4-(1H-indole-2-carbonyl)-2-(2-methyl-1H-1,3-benzodiazol-5-yl)pyrazol-3-amine', '(5-AMINO-1-(2-METHYL-1H-BENZIMIDAZOL-6-YL)-1H-PYRAZOL-4-YL)-1H-INDOL-2-YLMETHANONE', 'LWJ', 'J3.616.632K', 'A14415', '1-(2-Methyl-1H-benzoimidazole-6-yl)-4-(1H-indole-2-ylcarbonyl)-1H-pyrazole-5-amine', '1265229-25-1', 'CH5183284', '1265229-25-1']	356.138559	1.7599299999999998	both	mcebio	pluskal_mce_1D2_D20_id
GWNFQAKCJYEJEW-UHFFFAOYSA-N	GWNFQAKCJYEJEW	CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1	CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1	IL-15-IN-1	['IL-15-IN-1', '1831830-20-6', 'ethyl 3-[8-({4-methyl-5-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)octanamido]benzoate', 'ethyl 3-[8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanoylamino]benzoate', 'GTPL9609', 'CHEMBL4101389', 'EX-A5329', 'AKOS040733437', 'compound 76 [PMID: 28657314]', 'MS-30374', 'HY-102049', 'CS-0022842', 'G16552', 'ethyl 3-[8-({4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl}sulfanyl)octanamido]benzoate', 'IL-15-IN-1', 'IL-15-IN-1', '1831830-20-6']	576.251875	4.719620000000004	both	mcebio	pluskal_mce_1D2_D21_id
ZMELOYOKMZBMRB-DLBZAZTESA-N	ZMELOYOKMZBMRB	CC1CN(C(=O)c2c(Cl)cc3c(c2)c(C(=O)C(=O)N(C)C)cn3C)C(C)CN1Cc1ccc(F)cc1	C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1c(Cl)cc2c(c1)c(C(=O)C(=O)N(C)C)cn2C	Talmapimod	['Talmapimod', '309913-83-5', 'SCIO-469', 'SCIO 469', 'Scios 469', 'B1E00KQ6NT', 'CHEMBL514201', 'CHEBI:90683', '309913-83-5 (free base)', '2-(6-chloro-5-((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazine-1-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide', '2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide', '1H-Indole-3-acetamide, 6-chloro-5-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]carbonyl]-N,N,1-trimethyl-alpha-oxo-', '2-(6-Chloro-5-{[(2r,5s)-4-(4-Fluorobenzyl)-2,5-Dimethylpiperazin-1-Yl]carbonyl}-1-Methyl-1h-Indol-3-Yl)-N,N-Dimethyl-2-Oxoacetamide', 'Talmapimod [USAN]', 'Talmapimod [USAN:INN]', 'UNII-B1E00KQ6NT', '1H-Indole-3-acetamide, 6-chloro-5-(((2R,5S)-4-((4-fluorophenyl)methyl)-2,5-dimethyl-1-piperazinyl)carbonyl)-N,N,1-trimethyl-alpha-oxo-', '2-(6-chloro-5-(((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide', '2-[6-Chloro-5-[[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl]-1-methyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide', 'TALMAPIMOD [INN]', 'Talmapimod (USAN/INN)', 'TALMAPIMOD [WHO-DD]', 'SCIO469', 'MLS006010308', 'GTPL7817', 'SCHEMBL4779242', 'DTXSID10953119', 'BDBM50266947', 'NSC777446', 'NSC800941', 'AKOS030526777', 'CS-5645', 'DB05412', 'NSC-777446', 'NSC-800941', 'NCGC00263140-01', 'NCGC00263140-03', 'HY-10406', 'MS-29524', 'SMR004701374', 'NS00072037', 'D09386', 'E98853', 'A919558', 'Q27088933', '1H-INDOLE-3-ACETAMIDE, 6-CHLORO-5-(((2R,5S)-4-((4-FLUOROPHENYL)METHYL)-2,5-DIMETHYL-1-PIPERAZINYL)CARBONYL)-N,N,1-TRIMETHYL-.ALPHA.-OXO-', '2-(6-chloro-5-{(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide', '2-(6-Chloro-5-{4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide', 'Talmapimod', 'Talmapimod', '309913-83-5']	512.199047	3.3841500000000027	positive	mcebio	pluskal_mce_1D2_D21_id
DVBUEXCIEIAXPM-PJUQSVSOSA-N	DVBUEXCIEIAXPM	CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O	C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O	Apimostinel	['Apimostinel', '1421866-48-9', 'NRX-1074', 'Apimostinel [USAN]', 'TTT1F11FZB', 'UNII-TTT1F11FZB', 'NRX1074', 'Apimostinel (USAN)', 'Threonyl-prolyl-2R-(2-benzyl)-prolyl-threonine amide', '(2R)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-benzylpyrrolidine-2-carboxamide', 'L-Threoninamide, L-threonyl-L-prolyl-2-(phenylmethyl)-L-prolyl-', 'APIMOSTINEL [INN]', 'APIMOSTINEL [WHO-DD]', 'CHEMBL3989872', 'SCHEMBL14682282', 'DTXSID101031863', 'AKOS040741155', 'AGN-241660', 'DB11784', 'MS-29355', 'HY-102053', 'CS-0022853', 'NS00073441', 'D11299', 'Q27290341', 'L-THREONYL-L-PROLYL-2-BENZYL-L-PROLYL-L-THREONINAMIDE N-METHYL-D-ASPARTATE', 'NRX-1074; AGN-241660', 'Apimostinel', 'Apimostinel', '1421866-48-9']	503.274384	-1.4144099999999935	both	mcebio	pluskal_mce_1D2_D21_id
UKKRUIXIDCWALA-QFIPXVFZSA-N	UKKRUIXIDCWALA	COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(NC(=O)C(N)C(C)C)n3)cc2)cc(OC)c1OC	COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2)cc(OC)c1OC	Valecobulin	['Valecobulin', 'CKD-516 free base', '1188371-47-2', 'UNII-P48P97V001', 'P48P97V001', '(2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide', 'VALECOBULIN [INN]', 'SCHEMBL1044849', 'CHEMBL1270189', 'DTXSID20152252', 'AKOS040740513', 'AC-35663', 'HY-13598', 'MS-29910', 'CS-0007394', 'EN300-7434456', 'Q27286132', 'Z3064248112', '(2S)-2-amino-3-methyl-N-{4-[3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl}butanamide', 'BUTANAMIDE, 2-AMINO-3-METHYL-N-(4-(3-(1H-1,2,4-TRIAZOL-1-YL)-4-(3,4,5-TRIMETHOXYBENZOYL)PHENYL)-2-THIAZOLYL)-, (2S)-', 'CKD-516', '1240321-53-2', 'Valecobulin (hydrochloride)', 'UNII-2J9QE0TM5I', 'Valecobulin hydrochloride', 'CKD-516 HCl', '2J9QE0TM5I', '(2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide;hydrochloride', 'CKD-516 hydrochloride', 'DTXSID80154196', 'EX-A3326', 'HY-13598A', 'AC-35651', 'MS-30328', 'CS-0007399', 'Q27254818', 'BUTANAMIDE, 2-AMINO-3-METHYL-N-(4-(3-(1H-1,2,4-TRIAZOL-1-YL)-4-(3,4,5-TRIMETHOXYBENZOYL)PHENYL)-2-THIAZOLYL)-, HYDROCHLORIDE (1:1), (2S)-', 'CKD-516 (hydrochloride)', 'Valecobulin', 'Valecobulin (hydrochloride)', '1240321-53-2']	536.184189	1.1221100000000008	both	mcebio	pluskal_mce_1D2_D21_id
FAWSUKOIROHXAP-NPMXOYFQSA-N	FAWSUKOIROHXAP	CC(=O)N1c2c(cc(-c3ccc(C(=O)O)cc3)cc2)C(Nc2ccc(Cl)cc2)CC1C	CC(=O)N1c2c(cc(-c3ccc(C(=O)O)cc3)cc2)[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C	GSK1324726A	['GSK1324726A', '1300031-52-0', 'I-BET726', 'I-BET-726', '4-[(2s,4r)-1-Acetyl-4-[(4-Chlorophenyl)amino]-2-Methyl-1,2,3,4-Tetrahydroquinolin-6-Yl]benzoic Acid', '4-((2S,4R)-1-Acetyl-4-((4-chlorophenyl)amino)-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid', 'CHEMBL2177300', 'Benzoic acid, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-1,2,3,4-tetrahydro-2-methyl-6-quinolinyl]-', 'GSK1324726A (I-BET726)', '4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid', '4-((2S,4R)-1-Acetyl-4-(4-chlorophenylamino)-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid', 'GSK-1324726A', '4bjx', '4uyf', '4uyg', '4-{(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid', '73B', 'SCHEMBL1906368', 'FAWSUKOIROHXAP-NPMXOYFQSA-N', '4-{(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydro-6-quinolinyl}benzoic acid', 'EX-A2221', 'BDBM50028142', 'GSK 1324726A', 'MFCD28144683', 'NSC782763', 's7620', 'AKOS027338062', 'CCG-269073', 'CS-1730', 'NSC-782763', 'GSK1324726A; I-BET726', 'NCGC00356069-06', 'AC-35985', 'AS-74777', 'HY-13960', 'F51001', 'A925677', 'EN300-20146488', 'Q27456649', 'GSK1324726A', 'GSK1324726A', '1300031-52-0']	434.13972	4.752840000000004	negative	mcebio	pluskal_mce_1D2_D21_id
AFJYYKSVHJGXSN-XHKIUTQPSA-N	AFJYYKSVHJGXSN	COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O	CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O	selamectin	"['selamectin', 'Revolution', '220119-17-5', 'UK-124,114', 'UK-124114', 'UNII-A2669OWX9N', 'A2669OWX9N', 'DTXSID6045903', 'Revolution (antibiotic)', '165108-07-6', 'Stronghold', 'DTXCID4025903', 'STRONGHOLD COMPONENT SELAMECTIN', 'SELAMECTIN COMPONENT OF STRONGHOLD', 'STRONGHOLD PLUS COMPONENT SELAMECTIN', 'UK 124114', 'SELAMECTIN COMPONENT OF STRONGHOLD PLUS', 'SELAMECTIN (MART.)', 'SELAMECTIN [MART.]', 'SELAMECTIN (USP-RS)', 'SELAMECTIN [USP-RS]', 'SELAMECTIN (USP MONOGRAPH)', 'SELAMECTIN [USP MONOGRAPH]', 'SELAMECTIN (EMA EPAR VETERINARY)', 'SELAMECTIN [EMA EPAR VETERINARY]', ""(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"", ""Avermectin A1a, 25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-, (5Z)-"", ""Avermectin A1a, 25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-"", 'selamectinum', 'Selamectina', 'Selamectine', 'Selarid', 'Revolt', 'SelaSpot', 'NCGC00095066-01', 'SENERGY', '25-cyclohexyl-25-de(1-methylpropyl)-5-deoxy-22 23-dihydro-5-(hydroxyimino)-avermectin B1 monosaccharide', 'SELAMECTIN [MI]', 'SELAMECTIN [INN]', 'Selamectin (USAN/INN)', 'SELAMECTIN [USAN]', 'SCHEMBL120105', 'Selamectin [USAN:INN:BAN]', 'SELAMECTIN [GREEN BOOK]', 'CHEMBL1908325', 'CHEBI:177562', 'EX-A3581', 'Tox21_111408', 'BDBM50588192', 'MFCD31621085', 'AKOS026749796', 'CS-7778', 'DB11459', 'NSC 758615', ""(2aE,4E,5'S,6S,6'S,7S,8E,11R,13R,15S,17aR,20aR,20bS)-6'-cyclohexyl-7-((2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy)-3',4',5',6,6',7,10,11,14,15,20a,20b-dodecahydro-20b-hydroxy-5',6,8,19-tetramethylspiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-17,20(17aH)-dione 20-oxime"", ""25-Cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-avermectin A1a"", ""Avermectin A1a, 25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-.alpha.-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-"", 'HY-107212', 'CAS-165108-07-6', 'D05813', 'J-014423', ""AVERMECTIN A1A, 25-CYCLOHEXYL-4'-O-DE(2,6-DIDEOXY-3-O-METHYL-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)-5-DEMETHOXY-25-DE(1-METHYLPROPYL)-22,23-DIHYDRO-5(HYDROXYIMINO)-, (5Z)-"", ""AVERMECTIN A1A, 25-CYCLOHEXYL-4'-O-DE(2,6-DIDEOXY-3-O-METHYL-alpha-L-ARABINO-HEXOPYRANOSYL)-5-DEMETHOXY-25-DE(1-METHYLPROPYL)-22,23-DIHYDRO-5(HYDROXYIMINO)-, (5Z)-"", 'Selamectin 100 microg/mL in Acetonitrile', 'selamectin', 'Selamectin', '220119-17-5']"	769.440112	6.069800000000008	both	mcebio	pluskal_mce_1D2_D21_id
PCGISRHGYLRXSR-UHFFFAOYSA-N	PCGISRHGYLRXSR	O=C(Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1)Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1	O=C(Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1)Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1	134-47-4	"['134-47-4', 'J Acid urea', ""7,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)"", 'Urea J Acid', ""6,6'-Ureylene-bis(1-naphthol-3-sulfonic acid)"", 'Scarlet Acid', 'Carbonyl J Acid', 'AMI-1', 'I Acid Urea', 'AMI-1, free acid', 'AMI-1 (free acid)', ""4,4'-Dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid)"", ""7,7'-(carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid]"", 'CHEMBL221047', ""6,6'-Ureylenebis(1-naphthol-3-sulfonic acid)"", 'AMI 1', 'NSC-1699', 'NSC45174', 'NSC-45174', '4-hydroxy-7-{[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]amino}naphthalene-2-sulfonic acid', ""N,N'-Bis(1-oxy-3-sulfonaphthyl(6))urea"", ""2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis(4-hydroxy-"", ""7,7'-(Carbonyldiimino)bis(4-hydroxy-2-naphthalenesulfonic acid)"", ""N,N'-Bis(1-hydroxy-3-sulfonaphthyl(6))urea"", ""2-Naphthalenesulfonic acid, 7,7'-ureylenebis(4-hydroxy-"", ""7,7'-carbonylbis(azanediyl)bis(4-hydroxynaphthalene-2-sulfonic acid)"", ""N,N'-Bis[1-oxy-3-sulfonaphthyl(6)]urea"", 'NSC648801', ""N,N'-Bis[1-hydroxy-3-sulfonaphthyl(6)]urea"", 'C21H16N2O9S2', 'AMI1', ""2-Naphthalenesulfonic acid,7'-ureylenebis[4-hydroxy-"", ""2-Naphthalenesulfonic acid,7'-(carbonyldiimino)bis[4-hydroxy-"", 'Carbonyl J', ""7,7'-carbonylbis[azanediyl]bis[4-hydroxynaphthalene-2-sulfonic acid]"", 'J Urea Acid', 'NSC 1699', 'AMI-1 free acid', 'EINECS 205-142-9', 'CBChromo1_000012', 'Probes2_000045', 'CBDivE_007692', 'GTPL7028', 'SCHEMBL2679101', 'DTXSID7059642', 'NSC1699', 'PCGISRHGYLRXSR-UHFFFAOYSA-N', '2QJN9485J7', 'BDBM50206427', 'HY-18962A', 'MFCD00035715', 's5445', 'AKOS015853653', 'CCG-269729', 'GS-3457', '4-hydroxy-7-[(5-hydroxy-7-sulfo-2-naphthyl)carbamoylamino]naphthalene-2-sulfonic acid', '4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid', 'CS-0010165', 'NS00021612', 'O11628', 'W-108284', 'Q27074444', ""4,4'-dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid"", ""7,7'-(Carbonyldiimino)bis(4-hydroxynaphthalene-2-sulfonic Acid)"", ""7,7''-carbonylbis(azanediyl)bis(4-hydroxynaphthalene-2-sulfonic acid)"", ""7,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonicacid)"", ""7,7\\'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)"", ""7 pound not7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)"", '7,7`-(CARBONYLBIS(AZANEDIYL))BIS(4-HYDROXYNAPHTHALENE-2-SULFONIC ACID)', '4-Hydroxy-7-{[(5-hydroxy-7-sulfo(2-naphthyl))amino]carbonylamino}naphthalene-2-sulfonic acid', 'FT-0619774', '134-47-4', 'AMI-1 (free acid)', '134-47-4']"	504.029722	0.7827	both	mcebio	pluskal_mce_1D2_D21_id
GIEHIZKCIZLXLF-UHFFFAOYSA-N	GIEHIZKCIZLXLF	O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2c3ccc(Cl)cc3ncc2)CC1	O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2c3ccc(Cl)cc3ncc2)CC1	KM11060	['KM11060', '774549-97-2', 'KM 11060', '7-chloro-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]quinoline', '7-chloro-4-(4-((4-chlorophenyl)sulfonyl)piperazin-1-yl)quinoline', 'KM-11060', '7-Chloro-4-[4-[4-chlorophenyl)sulfonyl]-1-piperazinyl]quinoline', '7-chloro-4-[4-[(4-chlorophenyl)sulfonyl]-1-piperazinyl]-Quinoline', 'Oprea1_790000', 'GTPL4234', 'CHEMBL1905600', 'SCHEMBL15774887', 'DTXSID40361304', 'AMY39825', 'BCP17185', 'EX-A5067', 'ZFB54997', '7-chloro-4-{4-[(4-chlorobenzene)sulfonyl]piperazin-1-yl}quinoline', 'CCG-44815', 's6599', 'AKOS000424630', 'CS-5499', 'NCGC00378786-01', 'AC-35421', 'AS-55981', 'HY-19970', 'EN300-39137', 'KM11060, >=98% (HPLC)', 'C76482', 'A901612', 'SR-01000634629-1', 'BRD-K32856097-001-01-4', 'Z31097998', '7-chloro-4-(4-((4-chlorophenyl)sulfonyl)-1-piperazinyl)quinoline', '7-chloro-4-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]quinoline', '7-chloro-4-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}quinoline', 'STK206351', 'DS-001738', 'EC-000.2090', '7-Chloro-4-[4-(4-chloro-benzenesulfonyl)-piperazin-1-yl]-quinoline', 'KM11060', 'KM11060', '774549-97-2']	421.041853	3.135460000000002	positive	mcebio	pluskal_mce_1D2_D21_id
IHYZMEAZAIFMTN-UHFFFAOYSA-N	IHYZMEAZAIFMTN	CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1	CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1	RN-1734	['RN-1734', '946387-07-1', 'RN 1734', '2,4-Dichloro-N-isopropyl-N-(2-isopropylaminoethyl)benzenesulfonamide', 'RN1734', '2,4-dichloro-N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide', 'CHEMBL2324347', 'MFCD00129453', '2,4-dichloro-N-isopropyl-N-(2-(isopropylamino)ethyl)benzenesulfonamide', '2,4-dichloro-N-(propan-2-yl)-N-{2-[(propan-2-yl)amino]ethyl}benzene-1-sulfonamide', '2,4-dichloro-N-isopropyl-N-[2-(isopropylamino)ethyl]benzenesulfonamide', '((2,4-DICHLOROPHENYL)SULFONYL)(ISOPROPYL)(2-((ISOPROPYL)AMINO)ETHYL)AMINE', 'C14H22Cl2N2O2S', 'GTPL4294', 'SCHEMBL20304906', 'DTXSID90394046', 'HMS3414D05', 'HMS3678D05', 'HMS3750M03', 'TRPV4 Antagonist I, RN-1734', 'BCP28123', 'WMB38707', 'BDBM50426575', 'HB1196', 's2650', 'AKOS005110777', 'CS-5495', 'MS-6135', 'HY-19975', 'RN-1734, >=98% (HPLC)', 'A916431', 'Q27088563', 'TRPV4 Antagonist I, RN-1734 - CAS 946387-07-1', 'RN-1734 (2,4-Dichloro-N-isopropyl-N-(2-isopropylaminoethyl)benzenesulfonamide)', 'RN-1734', 'RN-1734', '946387-07-1']	352.077904	3.282490000000002	positive	mcebio	pluskal_mce_1D2_D21_id
YFYNOWXBIBKGHB-MHTLYPKNSA-N	YFYNOWXBIBKGHB	NC1(C(=O)O)CCC(C(=O)O)C1	N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1	trans-ACPD	['trans-ACPD', '(1R,3S)-1-Aminocyclopentane-1,3-dicarboxylic acid', '67684-64-4', 'CHEMBL36988', 'trans-(+/-)-ACPD monohydrate', '89253-38-3', 'trans-1-aminocyclopentane-1,3-dicarboxylic acid', '(1R,3S)-ACPD', '1-Amino-1,3-cyclopentanedicarboxylic acid', 't-ACPD', '( inverted exclamation markA)-trans-ACPD', 'NSC 27386', '1,3-Cyclopentanedicarboxylic acid, 1-amino-, trans-', 'SCHEMBL4835874', '1,3-Cyclopentanedicarboxylic acid, 1-amino-, (1R,3S)-rel-', 'DTXSID201017343', 'BCP18261', 'BDBM50060136', 'MFCD11046039', 'AKOS006272258', 'CS-5853', 'HY-19434', 'AJ-190/40848563', '(1R,3S)-1-Amino-cyclopentane-1,3-dicarboxylic acid', '1-Amino-cyclopentane-1,3-dicarboxylic acid(trans-ACPD)', '(+/-)-1-AMINOCYCLOPENTANE-trans-1,3-DICARBOXYLIC ACID', '1-Amino-cyclopentane-1,3-dicarboxylic acid(trans-(1R,3R)-ACPD)', 'trans-(+/-)-1-Amino-1,3-cyclopentanedicarboxylic acid monohydrate', '(+/-)-trans-ACPD', '1-Amino-1,3-dicarboxycyclopentane', 'Cis-1-aminocyclopentane-1,3-dicarboxylic acid', 'MFCD00153759', 'Trans-( inverted exclamation markA)-ACP', 'Trans-(±)-ACP', 'trans-ACPD', 'trans-ACPD', '67684-64-4']	173.068808	-0.3468000000000002	both	mcebio	pluskal_mce_1D2_D21_id
KQOXLKOJHVFTRN-UHFFFAOYSA-N	KQOXLKOJHVFTRN	Cc1noc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c1	Cc1noc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c1	Pleconaril	['Pleconaril', '153168-05-9', 'Picovir', 'Win-63843', 'Pleconaril-d8', 'VP-63843', 'Win 63843', 'VP 63843', '3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole', 'WIN63843', '3-{3,5-dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole', 'CHEMBL29609', '3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole', 'DTXSID8057649', '9H4570Q89D', 'VP63843', '3-(4-(3-(3-Methyl-5-isoxazolyl)propoxy)-3,5-xylyl)-5-trifluoromethyl)-1,2,4-oxadizole', '3-(3,5-Dimethyl-4-(3-(3-methyl-5-isoxazolyl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole', '3-[3,5-Dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole', '3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole', 'Pleconaril [USAN:INN]', 'W11', 'Pleconarilis', 'UNII-9H4570Q89D', '3-(3,5-dimethyl-4-(3-(3-methyl-1,2-oxazol-5-yl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole', '3-(3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)Propoxy]Phenyl)-5-(Trifluoromethyl)-1,2,4-Oxadiazole', '3-[3,5-Dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole; Picovir; Pleconaril; VP 63843; Win 63843', '3-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole', 'SR-63843', 'PLECONARIL [MI]', 'SR-263843', 'PLECONARIL [INN]', 'Pleconaril (USAN/INN)', 'PLECONARIL [USAN]', 'PLECONARIL [MART.]', 'PLECONARIL [WHO-DD]', 'SCHEMBL49383', 'DTXCID9031438', 'Pleconaril, >=98% (HPLC)', 'KQOXLKOJHVFTRN-UHFFFAOYSA-N', 'BCP20819', 'EX-A1448', 'Tox21_113756', 'BDBM50111469', 'MFCD00923611', 'AKOS016005860', 'Pleconaril;VP 63843;Win 63843', 'CS-5475', 'DB05105', 'NCGC00253627-01', '1,2,4-Oxadiazole, 3-(3,5-dimethyl-4-(3-(3-methyl-5-isoxazolyl)propoxy)phenyl)-5-(trifluoromethyl)-', '3-(3,5-dimethyl-4((3-(3-methyl-5-isoxazolyl)propyl)phenyl)-5-trifluoromethyl)-1,2,4-oxadiazole', '5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-3-methylisoxazole', 'AC-36849', 'AS-77268', 'HY-19952', 'Pleconaril 100 microg/mL in Acetonitrile', 'CAS-153168-05-9', 'FT-0673964', 'FT-0673965', 'NS00068598', 'D05528', 'F20826', 'A847822', 'Q770293', 'SR-01000945059', 'J-008988', 'SR-01000945059-1', '1,3-Dimethyl-2-[3-(3-methylisoxazol-5-yl)propoxy]-5-[5-(trifluoromethyl)(1,2,4-oxadiazol-3-yl)]benzene', '3-{3,5-Dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole(Pleconaril)', 'Pleconaril3-{3,5-Dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole', 'Pleconaril-[d8]', 'DB-012510', 'VP 63843; Win 63843', 'Pleconaril', 'Pleconaril', '153168-05-9']	381.130026	3.564280000000002	missing	mcebio	pluskal_mce_1D2_D22_id
YBYYWUUUGCNAHQ-LLVKDONJSA-N	YBYYWUUUGCNAHQ	N#Cc1cnc(Nc2ncc(C(F)(F)F)c(NCC3CNCCO3)c2)cn1	N#Cc1cnc(Nc2ncc(C(F)(F)F)c(NC[C@H]3CNCCO3)c2)cn1	CCT245737	['CCT245737', '1489389-18-5', 'CCT-245737', '(R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile', 'SRA-737', 'QB6LNL4NF6', 'SRA737', 'SRA-737 [WHO-SDG]', 'PNT-737', '2-Pyrazinecarbonitrile, 5-((4-(((2R)-2-morpholinylmethyl)amino)-5-(trifluoromethyl)-2-pyridinyl)amino)-', '5-[(4-{[(2R)-morpholin-2-ylmethyl]amino}-5-(trifluoromethyl)pyridin-2-yl)amino]pyrazine-2-carbonitrile', 'UNII-QB6LNL4NF6', 'GTPL9187', 'CHEMBL4169078', 'SCHEMBL15392098', 'SRA 737 [WHO-DD]', 'US9663503, Compound 1', 'YBYYWUUUGCNAHQ-LLVKDONJSA-N', 'BDBM328993', 'SRA737; PNT-737', '(R)-5-(4-(Morpholin-2-ylmethylamino)-5-(trifluoromethyl)pyridin-2-ylamino)pyrazine-2-carbonitrile', 'EX-A1607', 'MFCD30489721', 'NSC793726', 'AKOS030629815', 'CCG-268393', 'compound 4 [PMID: 27167172]', 'CS-5863', 'NSC-793726', 'CCT-245737?', '5-[[4-[[(2R)-2-Morpholinylmethyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyrazinecarbonitrile', 'AC-36122', 'BS-15458', 'HY-18958', 'Q27075794', '(R)5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile', '(R)a?-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile', '5-[[4-[[(2R)-morpholin-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridyl]amino]pyrazine-2-carbonitrile', '5-[[4-[[(2R)-Morpholin-2-yl]methylamino]-5-(trifluoromethyl)pyridin-2-yl]amino]pyrazine-2-carbonitrile', 'J3.603.159J', 'CCT245737', 'CCT245737', '1489389-18-5']	379.136843	0.6547299999999994	both	mcebio	pluskal_mce_1D2_D22_id
VSUOKLTVXQRUSG-ZFORQUDYSA-N	VSUOKLTVXQRUSG	O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4cc(O)c(O)cc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4cc(O)c(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Luteolin 7-glucuronide	"['Luteolin 7-glucuronide', '29741-10-4', 'Luteolin-7-glucuronide', 'Luteolin 7-O-glucuronide', 'Luteolin-7-O-glucuronside', 'Cyanidenon-7-O-beta-D-glucuronic acid', 'Luteolin 7-O-beta-D-glucuronopyranoside', '(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', 'CHEBI:18128', 'R4346D0X7P', 'luteolin 7-O-beta-D-glucosiduronic acid', '2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid', 'Luteolin 7-O-beta-D-Glucuronide', 'C03515', 'Luteolin- 7-?O-Glucuronide', 'UNII-R4346D0X7P', 'CHEMBL464224', 'MEGxp0_000794', 'SCHEMBL1279040', 'Luteolin-7-O-|A-D-glucuronide', 'DTXSID50952181', 'BDBM226184', 'HY-N1463', 'AKOS032946035', 'Luteolin 7-O-beta-D-glucuronide (14)', 'LUTEOLIN-7-.BETA.-D-GLUCURONIDE', 'MS-28490', 'CS-0016910', 'CYANIDENON-7-O-.BETA.-D-GLUCURONIC ACID', 'Luteolin 7-O-glucuronide (Luteolin 7-glucuronide4)?', ""FLAVONE, 3',4',5,7-TETRAHYDROXY-, 7-.BETA.-D-GLUCOPYRANURONOSIDE"", '(2S,3S,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', '(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', '.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-4-OXO-4H-1-BENZOPYRAN-7-YL', '2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-4-OXO-4H-1-BENZOPYRAN-7-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranuronosyloxy)-5-hydroxy-', 'beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl', 'GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-4-OXO-4H-1-BENZOPYRAN-7-YL, .BETA.-D-', 'Luteolin 7-glucuronide', 'Luteolin 7-O-glucuronide', '29741-10-4']"	462.079826	-1.9103900000000005	both	mcebio	pluskal_mce_1D2_D22_id
ULSUXBXHSYSGDT-UHFFFAOYSA-N	ULSUXBXHSYSGDT	COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1	COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1	Tangeretin	"['Tangeretin', '481-53-8', 'Tangeritin', 'Ponkanetin', 'Pentamethoxyflavone', ""4',5,6,7,8-Pentamethoxyflavone"", ""5,6,7,8,4'-Pentamethoxyflavone"", '4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-', '5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one', '5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one', 'UNII-I4TLA1DLX6', 'I4TLA1DLX6', 'EINECS 207-570-1', 'NSC 53909', 'NSC-53909', 'BRN 0351695', 'CHEBI:9400', 'AI3-23869', '5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4-benzopyrone', 'NSC53909', ""4',5,6,7,8-pentamethoxy-flavone"", 'NSC-618905', '4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(p-methoxyphenyl)-', ""Flavone, 4',5,6,7,8-pentamethoxy-"", 'CHEMBL73930', 'MLS002667634', 'DTXSID30197417', '2-(4-Methoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one', '5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', '5-18-05-00491 (Beilstein Handbook Reference)', 'MFCD00017438', 'NSC618905', ""Flavone, 5,6,7,8,4'-pentamethoxy"", 'Tangeritin; NSC53909; NSC618905', '4H-1-Benzopyran-4-one, 2-(4-methoxyphenyl)-5,6,7,8-tetramethoxy-', 'Tangeretin (6CI)', 'Tangeretin;Tangeratin', 'Tangeretin (Tangeritin)', 'Spectrum2_001698', 'Spectrum3_000920', 'Spectrum4_001019', 'TANGERITIN [INCI]', 'TANGERETIN [WHO-DD]', 'SCHEMBL19740', 'KBioGR_001517', ""Flavone, 4',5,6,7,8-pentamethoxy- (7CI,8CI)"", 'SPECTRUM1505269', 'SPBio_001656', 'Tangeretin, analytical standard', 'MEGxp0_001011', 'Tangeretin, >=95% (HPLC)', 'ACon1_001263', 'KBio3_001900', '5,6,7,8,4-pentamethoxyflavone', 'DTXCID40119908', 'Flavone,5,6,7,8-pentamethoxy-', 'HMS3651A22', 'HY-N0133', ""4'',5,6,7,8-pentamethoxyflavone"", ""5,6,7,8,4''-Pentamethoxyflavone"", 'BDBM50209218', 'CCG-38782', 'LMPK12111443', 's2363', 'AKOS015895209', 'AC-1699', 'CS-5484', 'SDCCGMLS-0066766.P001', 'NCGC00095850-01', 'NCGC00095850-02', 'NCGC00169520-01', '1ST40174', 'AS-11637', 'NCI60_004330', 'SMR001557394', 'NS00031773', 'SW219232-1', 'T2708', 'A827490', ""Flavone, 4',5,6,7,8-pentamethoxy-(7CI,8CI)"", 'SR-05000002625', 'CU-01000013437-2', 'Q-100525', 'Q1748737', 'SR-05000002625-1', 'BRD-K25186396-001-02-1', 'BRD-K25186396-001-04-7', '4H-1-Benzopyran-4-one,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-', '4H-1-Benzopyran-4-one,6,7,8-tetramethoxy-2-(p-methoxyphenyl)-', '4H-1-Benzopyran-4-one, 5,6,7,8-tetra-methoxy-2-(4-methoxyphenyl)-', '5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI', ""TangeretinPonkanetin; Pentamethoxyflavone; 4',5,6,7,8-Pentamethoxyflavone"", 'NSC 618905', 'FT-0632194', 'Tangeretin', 'Tangeretin', '481-53-8']"	372.120903	1.2823999999999998	positive	mcebio	pluskal_mce_1D2_D22_id
SEDUMQWZEOMXSO-UHFFFAOYSA-N	SEDUMQWZEOMXSO	N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12	N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12	211096-49-0	"['211096-49-0', 'SB-265610', 'SB 265610', ""N-(2-BROMOPHENYL)-N'-(7-CYANO-1H-BENZOTRIAZOL-4-YL)UREA"", 'sb265610', 'CHEMBL38182', '1-(2-bromophenyl)-3-(7-cyano-2H-benzotriazol-4-yl)urea', '1-(2-Bromophenyl)-3-(4-cyano-1H-benzo[d][1,2,3]triazol-7-yl)urea', ""Urea, N-(2-bromophenyl)-N'-(4-cyano-1H-benzotriazol-7-yl)-"", '9P785F0579', 'SCHEMBL1535925', 'DTXSID10175339', 'UNII-9P785F0579', 'BCP28242', ""Urea, N-(2-bromophenyl)-N'-(7-cyano-1H-benzotriazol-4-yl)-"", 'BDBM50102222', 'AKOS024457259', 'NCGC00242491-01', 'NCGC00242491-02', 'AC-36981', 'HY-50688', 'MS-25597', 'CS-0004245', 'SB265610, >=98% (HPLC)', 'SB 265610; SB265610', 'J-013849', 'Q27272851', '1-(2-Bromo-phenyl)-3-(7-cyano-3H-benzotriazol-4-yl)-urea', 'A14195', '211096-49-0', 'SB-265610', '211096-49-0']"	356.002121	1.99173	both	mcebio	pluskal_mce_1D2_D22_id
BZXMLCVDKDXRQY-UHFFFAOYSA-N	BZXMLCVDKDXRQY	CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	GRA EX-25	['GRA EX-25', '307983-31-9', 'GRA-Ex-25', 'CHEMBL62444', 'CHEMBL198736', 'CHEMBL219244', '3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid', 'GRAEx-25', '3-(4-((1-((1r,4r)-4-(tert-butyl)cyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid', 'BZXMLCVDKDXRQY-UHFFFAOYSA-N', '3-{4-[1-(4-tert-Butyl-cyclohexyl)-3-(4-trifluoromethoxy-phenyl)-ureidomethyl]-benzoylamino}-propionic acid', 'GRA Ex-25?', 'SCHEMBL2662958', 'SCHEMBL4085195', 'SCHEMBL4085225', 'SCHEMBL24012405', 'BZXMLCVDKDXRQY-AFARHQOCSA-N', 'EX-A2919', 'BDBM50144009', 'BDBM50171817', 'BDBM50202056', 'AKOS032944977', 'AKOS032947326', 'CS-6006', 'AC-30946', 'BS-16478', 'HY-50675', 'F20831', '3-(4-((1-(4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid', '3-(4-((1-(trans-4-(tert-Butyl)cyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid', '3-[(4-{[1-(4-tert-butylcyclohexyl){[4-(trifluoromethoxy)phenyl]carbamoyl}amino]methyl}phenyl)formamido]propanoic acid', '3-{[4-({1-[(1r,4r)-4-tert-butylcyclohexyl]{[4-(trifluoromethoxy)phenyl]carbamoyl}amino}methyl)phenyl]formamido}propanoic acid', 'cis-3-{4-[1-(4-tert-butylcyclohexyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid', 'N-[4-[[[trans-4-(1,1-Dimethylethyl)cyclohexyl][[[4-(trifluoromethoxy)phenyl]amino]carbonyl]amino]methyl]benzoyl]-beta-Alanine', 'trans-3-{4-[1-(4-tert-butylcyclohexyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid', 'GRA EX-25', 'GRA Ex-25', '307983-31-9']	563.260706	5.476260000000004	both	mcebio	pluskal_mce_1D2_D22_id
PUHSRMSFDASMAE-UHFFFAOYSA-N	PUHSRMSFDASMAE	COc1c(OC)cc(CC(=O)NC(N=C(NC#N)Nc2c3cccnc3ccc2)C(C)(C)C)cc1	COc1c(OC)cc(CC(=O)NC(/N=C(\NC#N)Nc2c3cccnc3ccc2)C(C)(C)C)cc1	861393-28-4	['861393-28-4', 'A-740003', 'A 740003', 'n-(1-{[(cyanoimino)(5-quinolinylamino)methyl]amino}-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide', 'CHEMBL255787', 'N-[1-[[(Cyanoamino)(5-quinolinylamino)methylene]amino]-2,2-dimethylpropyl]-3,4-dimethoxybenzeneacetamide', 'SCHEMBL16506964', 'HMS3414G07', 'HMS3678G07', 'BDBM50234965', 'AKOS024457760', 'AC-27410', 'MS-28803', 'A-740003, >=98% (HPLC)', 'N-(1-(2-cyano-3-(quinolin-5-yl)guanidino)-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide', 'N-[1-[[(CYANOAMINO)(5-QUINOLINYLIMINO)METHYL]AMINO]-2,2-DIMETHYLPROPYL]-3,4-DIMETHOXYBENZENEACETAMIDE', 'DTXSID601339571', 'MFCD09970333', 'A-420', 'N-[1-[(E)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.', '861393-28-4', 'A-740003', '861393-28-4']	474.237939	2.033120000000001	both	mcebio	pluskal_mce_1D2_D22_id
OJQMKCBWYCWFPU-UHFFFAOYSA-N	OJQMKCBWYCWFPU	CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	MRE-269	['MRE-269', '475085-57-5', 'ACT-333679', 'MRE269', 'ACT 333679', '(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid', 'MRE 269', '2-(4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid', 'E9PC7N0DID', 'CHEMBL239226', 'ACT333679', '{4-[(5,6-Diphenyl-2-pyrazinyl)(isopropyl)amino]butoxy}acetic acid', '2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetic acid', '2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid', '2-{4-[N-(5,6-diphenylpyrazin-2-yl)-N-isopropylamino]butyloxy}acetic acid', '[4-[(5,6-DIPHENYLPYRAZINYL)(1-METHYLETHYL)AMINO]BUTOXY]-ACETIC ACID', 'UNII-E9PC7N0DID', '{4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]butoxy}acetic acid', 'OJQMKCBWYCWFPU-UHFFFAOYSA-N', 'SCHEMBL676234', 'GTPL5852', 'CHEBI:90848', 'DTXSID801153092', 'HMS3748O13', 'BCP16833', 'MRE-269?', 'BDBM50235387', 's5819', 'AKOS027307832', 'CS-6104', 'SB19699', 'NCGC00476132-02', 'AS-72199', 'HY-79593', 'MRE-269(ACT-333679)', 'DB-119492', 'MRE-269 (ACT-333679)', 'J2.120.976G', 'EN300-384328', 'A857157', 'BRD-K57391913-001-01-4', 'Q27087731', '(4-((5,6-diphenylpyrazinyl)(1-methylethyl)amino)butoxy)acetic acid', '{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid', '2-(4-(ISOPROPYL(5,6-DIPHENYLPYRAZINE-2-YL)AMINO)BUTOXY)ACETIC ACID', '2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]acetic acid', '2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid', '2-[4-[[5,6-di(phenyl)pyrazin-2-yl]-propan-2-ylamino]butoxy]acetic acid', 'ACETIC ACID, (4-((5,6-DIPHENYLPYRAZINYL)(1-METHYLETHYL)AMINO)BUTOXY)-', 'Y9Q', '2-[4-[Isopropyl(5,6-diphenylpyrazine-2-yl)amino]butoxy]acetic acid', 'ACT-333679;MRE269;MRE 269;ACT333679;ACT 333679', 'MRE-269', 'MRE-269', '475085-57-5']	419.220892	3.7661500000000014	both	mcebio	pluskal_mce_1D2_D22_id
CDLVFVFTRQPQFU-UHFFFAOYSA-O	CDLVFVFTRQPQFU	C[N+](C)(C)CCCCC(=O)O	C[N+](C)(C)CCCCC(=O)O	4-Carboxy-N,N,N-trimethylbutan-1-aminium	['4-Carboxy-N,N,N-trimethylbutan-1-aminium', '87597-00-0', 'SCHEMBL4669453', 'CHEMBL2078919', 'Trimethyl(4-carboxybutyl)aminium', '(4-Carboxylatobutyl)trimethylaminium', '6778-33-2', 'delta-Valerobetaine', '5-(trimethylazaniumyl)pentanoate', '5-(Trimethylammonio)pentanoate', '5-(N-Trimethylamino)pentanoate', 'CHEMBL3234375', '725A8L267W', '(4-Carboxybutyl)trimethylammonium hydroxide, inner salt', '1-Butanaminium, 4-carboxy-N,N,N-trimethyl-, inner salt', 'Ammonium, (4-carboxybutyl)trimethyl-, hydroxide, inner salt', 'delta-Valerobetaine-', 'Aminovaleric acid betaine', '5-trimethylammoniopentanoate', '5-Aminovaleric acid betaine', '.DELTA.-VALEROBETAINE', '.DELTA.-VALEROBETAINE-', 'delta-Aminovaleric acid betaine', 'SCHEMBL14352035', 'UNII-725A8L267W', 'CHEBI:145234', 'BDBM50008014', 'MFCD31729542', '.DELTA.-AMINOVALERIC ACID BETAINE', 'WS-00223', 'HY-114202', 'CS-0079509', 'D86328', 'Q27896958', '4-Carboxy-N,N,N-trimethylbutan-1-aminium', 'delta-Valerobetaine', '6778-33-2']	160.133205	0.9475	positive	mcebio	pluskal_mce_1D2_D22_id
JFIBVDBTCDTBRH-REZTVBANSA-N	JFIBVDBTCDTBRH	CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3	CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3	SQ109	"['SQ109', '502487-67-4', 'SQ-109', ""N-Geranyl-N'-(2-adamantyl)ethane-1,2-diamine"", 'SQ 109', 'NSC 722041', '9AU7XUV31A', ""N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine"", 'CHEMBL561057', 'NSC-722041', ""N-[(2e)-3,7-Dimethylocta-2,6-Dien-1-Yl]-N'-[(1r,3s,5r,7r)-Tricyclo[3.3.1.1~3,7~]dec-2-Yl]ethane-1,2-Diamine"", 'UNII-9AU7XUV31A', '(E)-N1-(ADAMANTAN-2-YL)-N2-(3,7-DIMETHYLOCTA-2,6-DIEN-1-YL)ETHANE-1,2-DIAMINE', 'N1-((1r,5R,7S)-adamantan-2-yl)-N2-((E)-3,7-dimethylocta-2,6-dien-1-yl)ethane-1,2-diamine', 'SQ 109 Deuterated', ""1,2-ETHANEDIAMINE, N-((2E)-3,7-DIMETHYL-2,6-OCTADIENYL)-N'-TRICYCLO(3.3.1.13,7)DEC-2-YL-"", ""1,2-Ethanediamine, N-[(2E)-3,7-dimethyl-2,6-octadienyl]-N'-tricyclo[3.3.1.13,7]dec-2-yl-"", 'GTPL7997', 'SCHEMBL1780846', 'SCHEMBL1780848', 'SCHEMBL10050752', 'SCHEMBL19630696', 'DTXSID30964540', 'EX-A764', 'JFIBVDBTCDTBRH-REZTVBANSA-N', 'CVA48767', 'BDBM50388398', 'NSC722041', 'AKOS030526825', 'CS-1188', 'DB05186', 'AC-31289', 'HY-14989', 'MS-24974', 'PD062226', 'PD119643', 'SQ109, >=98% (HPLC)', 'NS00072436', ""N-ADAMANTANYL-N'-GERANYL-ETHYLENEDIAMINE"", 'A857589', 'J-690310', 'Q7392720', 'Q27454083', 'N1-(Adamantan-2-yl)-N2-(3,7-dimethylocta-2,6-dien-1-yl)ethane-1,2-diamine', '1,2-Ethanediamine, N1-((2E)-3,7-dimethyl-2,6-octadien-1-yl)-N2-tricyclo(3.3.1.13,7)dec-2-yl-', 'N-[(2E)-3,7-dimethyl-2,6-octadienyl]-N ?-tricyclo[3.3.1.13,7]dec-2-yl-1,2-ethanediamine', 'N-[(2E)-3,7-Dimethyl-2,6-octadienyl]-N inverted exclamation marka-tricyclo[3.3.1.13,7]dec-2-yl-1,2-ethanediamine', ""N-[(2E)-3,7-Dimethyl-2,6-octadienyl]-N'-tricyclo[3.3.1.1(3,7)]dec-2-yl-1,2-ethanediamine"", 'N1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-N2-tricyclo[3.3.1.13,7]dec-2-yl-1,2-ethanediamine', 'NSC 722041;SQ-109;SQ 109', 'SQ109', 'SQ109', '502487-67-4']"	330.303499	4.683000000000004	positive	mcebio	pluskal_mce_1D2_D22_id
CFUPNMDNSQIWBB-UUVDBSHOSA-N	CFUPNMDNSQIWBB	C=C1C(OC(=O)C=C(C)CC)CC(C(C)C)C2C1CC(=O)C2C(C)OC(C)=O	C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12	Tussilagone	"['Tussilagone', '104012-37-5', 'UNII-95N0GBB2SX', '95N0GBB2SX', ""(7R,14R)-14-Acetoxy-7-((2'E)-3'-methylpent-2'-enoyloxy)-oplopanone"", 'L-652469', '2-PENTENOIC ACID, 3-METHYL-, (1S,3AR,5R,7S,7AS)-1-((1R)-1-(ACETYLOXY)ETHYL)OCTAHYDRO-4-METHYLENE-7-(1-METHYLETHYL)-2-OXO-1H-INDEN-5-YL ESTER, (2E)-', '2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)ethyl)octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (1S-(1-alpha(S*),3a-beta,5-beta(E),7-alpha,7a-alpha))-', 'DTXSID801318139', 'HY-N1388', 'AKOS040759061', ""oplopanone, (7R,14R)-14-acetoxy-7-((2E)-3'-methylpent-2'-enoyloxy)-"", 'CCG-268534', '2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)ethyl)octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (1S-(1alpha(S*),3abeta,5beta(E),7alpha,7aalpha))-', 'AC-34378', 'MS-26511', '1ST159651', 'CS-0016808', 'S9180', 'Q27271803', ""Tussilagone(7R,14R)-14-Acetoxy-7-((2'E)-3'-methylpent-2'-enoyloxy)-oplopanone"", '2-PENTENOIC ACID, 3-METHYL-, 1-(1-(ACETYLOXY)ETHYL)OCTAHYDRO-4-METHYLENE-7-(1-METHYLETHYL)-2-OXO-1H-INDEN-5-YL ESTER, (1S-(1.ALPHA.(S*),3A.BETA.,5.BETA.(E),7.ALPHA.,7A.ALPHA.))-', 'Tussilagone', 'Tussilagone', '104012-37-5']"	390.240624	4.259600000000003	missing	mcebio	pluskal_mce_1D2_D23_id
JEDPSOYOYVELLZ-UHFFFAOYSA-N	JEDPSOYOYVELLZ	COc1c(CNCCNC(C)=O)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1	COc1c(CNCCNC(C)=O)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1	1675203-84-5	"['1675203-84-5', 'BMS-202', 'PD1-PDL1 inhibitor 2', 'BMS202', 'PD-1/PD-L1 inhibitor 2', ""N-{2-[({2-Methoxy-6-[(2-Methyl[1,1'-Biphenyl]-3-Yl)methoxy]pyridin-3-Yl}methyl)amino]ethyl}acetamide"", 'CHEMBL4089730', 'PD-L1 inhibitor 1', ""Acetamide, N-[2-[[[2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]-3-pyridinyl]methyl]amino]ethyl]-"", ""N-(2-(((2-Methoxy-6-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)pyridin-3-yl)methyl)amino)ethyl)acetamide"", ""N-[2-({[2-methoxy-6-({2-methyl-[1,1'-biphenyl]-3-yl}methoxy)pyridin-3-yl]methyl}amino)ethyl]acetamide"", 'PD-1/PD-L1 inhibitor 2(BMS-202)', 'N-[2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl]methylamino]ethyl]acetamide', 'N-{2-[({2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide', 'N-(2-{[2-Methoxy-6-(2-methyl-biphenyl-3-ylmethoxy)-pyridin-3-ylmethyl]-amino}-ethyl)-acetamide', 'KDA2HUE7KP', 'GTPL9607', 'SCHEMBL16566296', 'AMY42226', 'BCP16068', 'EX-A1330', 'US9872852, Example 202', 'BDBM50239947', 'MFCD29905455', 's7912', 'AKOS030524803', 'CCG-264732', 'CS-5441', 'SB19679', 'compound 1c [PMID: 28613862]', 'BMS-202; PD-1/PD-L1 inhibitor 2', 'BMS202 (PD-1/PD-L1 inhibitor 2)', 'AS-74801', 'HY-19745', 'C73225', 'A901590', 'Q27456392', '6GX', ""N-[2-[[[2-Methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]-3-pyridinyl]methyl]amino]ethyl]acetamide"", ""N-[2-[[[2-Methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]-3-pyridinyl]methyl]amino]ethyl]acetamide;PD1-PDL1 inhibitor 2"", '1675203-84-5', 'BMS-202', '1675203-84-5']"	419.220892	2.40135	positive	mcebio	pluskal_mce_1D2_D23_id
PNTQVMBKHCOLQD-ZDUSSCGKSA-N	PNTQVMBKHCOLQD	CC(NC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2)CC1)c1cccs1	C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2)CC1)c1cccs1	T6167923	['T6167923', '2437475-16-4', 'SCHEMBL19501559', 'AKOS040739685', 'HY-19744', 'MS-28372', 'CS-0016557', 'G15926', '4-(3-bromobenzenesulfonyl)-N-[(1S)-1-(thiophen-2-yl)ethyl]piperazine-1-carboxamide', '4-(3-bromophenyl)sulfonyl-N-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxamide', 'T6167923', 'T6167923', '2437475-16-4']	457.012946	3.1249800000000025	both	mcebio	pluskal_mce_1D2_D23_id
FNSCFQXZZNCDAI-UHFFFAOYSA-N	FNSCFQXZZNCDAI	O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1	O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1	NK-252	"['NK-252', '1414963-82-8', 'NK 252', '1-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)-3-(pyridin-2-ylmethyl)urea', '1-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-3-(pyridin-2-ylmethyl)urea', ""N-[5-(2-Furanyl)-1,3,4-oxadiazol-2-yl]-N'-(2-pyridinylmethyl)-urea"", 'CHEMBL4164286', 'DTXSID301020703', 'EX-A5283', 'AKOS025147343', 'CS-5458', 'NCGC00387474-01', 'BS-52158', 'HY-19734', 'E85084', ""N-[5-(2-Furanyl)-1,3,4-oxadiazol-2-yl]-N'-(2-pyridinylmethyl)urea"", 'N-[5-(2-Furanyl)-1,3,4-oxadiazol-2-yl]-N inverted exclamation marka-(2-pyridinylmethyl)-urea', 'NK-252', 'NK-252', '1414963-82-8']"	285.086189	1.23096	both	mcebio	pluskal_mce_1D2_D23_id
UOFYSRZSLXWIQB-UHFFFAOYSA-N	UOFYSRZSLXWIQB	C=CC(=O)Nc1cc(Oc2c3cc[nH]c3nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)n2)ccc1	C=CC(=O)Nc1cc(Oc2c3cc[nH]c3nc(Nc3cc(F)c(N4CCN(C)CC4)cc3)n2)ccc1	Avitinib	['Avitinib', 'Abivertinib', '1557267-42-1', 'AC0010', 'N-(3-((2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide', 'Avitinib free base', 'EX-ACEA0010', 'Abivertinib [USAN]', 'ACEA100610', 'Avitinib (AC0010)', 'CER0OPG92L', 'AC-0010', 'A610', 'Abivertinib (USAN)', '1557267-42-1 (free base)', '2-Propenamide, N-[3-[[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-', 'N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide', '2-Propenamide, N-(3-((2-((3-fluoro-4-(4-methyl-1-piperazinyl)phenyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenyl)-', 'N-(3-{2-[3-Fluoro-4-(4-methyl-piperazin-1-yl)-phenylamino]-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy-phenyl)-acrylamide', 'N-{3-[(2-{[3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide', 'N-(3-((2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenyl)prop-2-enamide', 'FUJOVEE', 'UNII-CER0OPG92L', 'ABIVERTINIB [INN]', 'avitinib (superceded INN)', 'AVITINIB [WHO-DD]', 'ABIVERTINIB [WHO-DD]', 'CHEMBL4297865', 'SCHEMBL15453394', 'GTPL10044', 'EX-A783', 'BDBM294480', 'Avitinib(AC0010/AC0010MA)', 'BCP16381', 'US9586965, Cpd 3', 'MFCD29089376', 's8741', 'AKOS030632728', 'AC 0010', 'CS-W008904', 'DB15327', 'AC-35320', 'DS-19269', 'HY-19816', 'N-(3-{2-[3-Fluoro-4-(4-methyl-piperazin-1-yl)-phenylamino]-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy}-phenyl)-acrylamide', 'CS-0016789', 'D11308', 'F17427', 'A927386', 'N-(3-((2-((3-fluoro-4-(4-methylpiperazin-1- yl)phenyl)amino)-7H-pyrrolo[2,3-d]- pyrimidin-4-yl)oxy)phenyl)acrylamide', 'N-(3-(2-(3-Fluoro-4-(4-methylpiperazin-1-yl)phenylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl)acrylamide', 'N-[3-[[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-2-propenamide', 'A16826', '1557268-88-8', 'Avitinib (maleate)', 'Avitinib maleate', 'Abivertinib maleate', 'N-(3-((2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide maleate', 'Abivertinib maleate anhydrous', '0447KM2XTD', '(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide', '2-Propenamide, N-(3-((2-((3-fluoro-4-(4-methyl-1-piperazinyl)phenyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenyl)-, (2Z)-2-butenedioate (1:1)', '2-Propenamide, N-[3-[[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-, (2Z)-2-butenedioate (1:1)', 'UNII-0447KM2XTD', 'AC0010MA;Avitinib maleate', 'SCHEMBL20547275', 'AVITINIB MALEATE [WHO-DD]', 'EX-A1137', 'HY-19816A', 'CS-6952', 'AC-33193', 'DS-19271', 'A901932', 'Avitinib', 'Avitinib (maleate)', '1557268-88-8']	487.213201	1.6335199999999996	both	mcebio	pluskal_mce_1D2_D23_id
MRRXPMZNBRXCPZ-UHFFFAOYSA-N	MRRXPMZNBRXCPZ	COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1	COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1	1231952-55-8	['1231952-55-8', 'SRT3025', 'SRT-3025', 'L4WQ6846SR', '5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide', 'CID 46245047', '4-Thiazolecarboxamide, 5-(3-methoxypropyl)-2-phenyl-N-(2-(6-(1-pyrrolidinylmethyl)thiazolo(5,4-b)pyridin-2-yl)phenyl)-', '5-(3-Methoxypropyl)-2-phenyl-N-(2-(6-(1-pyrrolidinylmethyl)thiazolo(5,4-b)pyridin-2-yl)phenyl)-4-thiazolecarboxamide', '5-(3-Methoxypropyl)-2-phenyl-N-(2-(6-(pyrrolidin-1-ylmethyl)thiazolo[5,4-b]pyridin-2-yl)phenyl)thiazole-4-carboxamide', 'UNII-L4WQ6846SR', 'SCHEMBL2637628', 'DTXSID301336673', 'BCP17152', 'EX-A1174', 'NCGC00483118-01', 'AC-33662', '2070015-26-6', 'Sirtuin modulator 1', 'SRT3025 HCl', 'SRT3025 Hydrochloride', '2070015-26-6 (HCl)', '5-(3-methoxypropyl)-2-phenyl-N-(2-(6-(pyrrolidin-1-ylmethyl)thiazolo[5,4-b]pyridin-2-yl)phenyl)thiazole-4-carboxamide hydrochloride', '5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-carboxamide;hydrochloride', 'SRT3025Hydrochloride', 'BCP23635', 'VHD01526', 'HY-19758A', 's8481', 'CCG-270208', 'CS-5444', 'BS-16532', 'D84040', 'Sirtuin modulator 1; SRT 3025 HCl;SRT-3025 HCl', '1231952-55-8', 'Sirtuin modulator 1', '2070015-26-6']	569.191917	5.175700000000005	positive	mcebio	pluskal_mce_1D2_D23_id
NGYNBSHYFOFVLS-LBPRGKRZSA-N	NGYNBSHYFOFVLS	Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)C3CCCNC3)c(Cl)cc2)cccc1F	Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F	Danirixin	"['Danirixin', '954126-98-8', 'GSK1325756', 'GSK-1325756B', 'Danirixin (GSK1325756)', 'GSK1325756B', 'R318PGH5VP', '(S)-1-(4-chloro-2-hydroxy-3-(piperidin-3-ylsulfonyl)phenyl)-3-(3-fluoro-2-methylphenyl)urea', '1-(4-Chloro-2-hydroxy-3-(((3S)-piperidine-3-sulfonyl)phenyl)-3-(3-fluoro-2-methylphenyl)urea', '1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(3-fluoro-2-methylphenyl)urea', 'Danirixin [USAN:INN]', 'UNII-R318PGH5VP', 'GSK-1325756', 'GSK 1325756', 'DANIRIXIN [INN]', 'Danirixin (USAN/INN)', 'DANIRIXIN [USAN]', 'DANIRIXIN [WHO-DD]', 'GTPL8500', 'SCHEMBL1198688', 'CHEMBL3039531', 'EX-A1178', 'MFCD27987922', 'AKOS030527036', 'CS-5465', 'DB11922', 'AC-36168', 'HY-19768', 'NS00073080', 'S6620', 'D10387', 'Q27076980', ""N-(4-chloro-2-hydroxy-3-(3-piperidinylsulfonyl)phenyl)-N'-(3-fluoro-2-methylphenyl)urea"", ""Urea, N-[4-chloro-2-hydroxy-3-[(3S)-3-piperidinylsulfonyl]phenyl]-N'-(3-fluoro-2-methylphenyl)-"", 'Danirixin', 'Danirixin', '954126-98-8']"	441.092533	2.27647	both	mcebio	pluskal_mce_1D2_D23_id
ZOIBZSZLMJDVDQ-UHFFFAOYSA-N	ZOIBZSZLMJDVDQ	Cc1cc(C)c(CNC(=O)c2c3cnn(C4CCCC4)c3cc(-c3ccc(CN4CCOCC4)cc3)c2)c(=O)[nH]1	Cc1cc(C)c(CNC(=O)c2c3cnn(C4CCCC4)c3cc(-c3ccc(CN4CCOCC4)cc3)c2)c(=O)[nH]1	EPZ005687	['EPZ005687', '1396772-26-1', '1-cyclopentyl-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-6-(4-(morpholinomethyl)phenyl)-1H-indazole-4-carboxamide', 'EPZ-005687', 'EPZ 005687', '1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide', 'EZH2 Inhibitor, EPZ005687', 'GQ4LD5KG1E', 'EPZ 5687 [WHO-DD]', 'EPZ 5687', 'EPZ-5687', '1H-Indazole-4-carboxamide, 1-cyclopentyl-N-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-6-(4-(4-morpholinylmethyl)phenyl)-', 'ZOIBZSZLMJDVDQ-UHFFFAOYSA-N', 'C32H37N5O3', 'UNII-GQ4LD5KG1E', 'GTPL8387', 'SCHEMBL12684069', 'DTXSID80733849', 'EX-A429', 'CHEBI:124922', 'BCP07899', 'WFC77226', 'MFCD25372029', 'NSC783332', 's7004', 'AKOS026750254', 'CCG-269957', 'CS-1215', 'EPZ005687?', 'NSC-783332', 'SB19050', 'NCGC00351604-01', 'NCGC00351604-09', 'NCGC00351604-12', 'AC-32708', 'AS-16367', 'DA-34778', 'HY-15555', 'Q27077206', '1-Cyclopentyl-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-{4-[(morpholin-4-yl)methyl]phenyl}-1H-indazole-4-carboxamide', 'cyclopentyl-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-6-(4-(morpholinomethyl)phenyl)-1H-indazole-4-carboxamide', 'FT-0700189', 'EPZ005687', 'EPZ005687', '1396772-26-1']	539.28964	4.7036400000000045	positive	mcebio	pluskal_mce_1D2_D23_id
YPJLUCAXHFPZJD-ZDUSSCGKSA-N	YPJLUCAXHFPZJD	Cc1cc(=O)oc2c1ccc(O)c2CNC(CC(C)C)C(=O)O	Cc1cc(=O)oc2c1ccc(O)c2CN[C@@H](CC(C)C)C(=O)O	AF40431	['AF40431', '181125-92-8', 'N-[(7-Hydroxy-4-Methyl-2-Oxo-2h-Chromen-8-Yl)methyl]-L-Leucine', 'CHEMBL3098769', '(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid', '((7-Hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl)-L-leucine', 'BDBM50445039', 'EiM07-28733', 'AKOS040740683', 'MS-24715', 'HY-124673', 'CS-0087287', 'G16648', 'Q27452949', '2ET', 'N-(2-Oxo-4-methyl-7-hydroxy-2H-1-benzopyran-8-ylmethyl)-L-leucine', 'AF40431', 'AF40431', '181125-92-8']	319.141973	2.29556	negative	mcebio	pluskal_mce_1D2_D23_id
JWQOJVOKBAAAAR-UHFFFAOYSA-N	JWQOJVOKBAAAAR	COc1c(OC)cc(-c2cc3nccn3c(Nc3c(C(N)=O)cccn3)n2)cc1	COc1c(OC)cc(-c2cc3nccn3c(Nc3c(C(N)=O)cccn3)n2)cc1	BAY 61-3606	['BAY 61-3606', '732983-37-8', 'BAY-61-3606 free base', '2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide', 'BAY61-3606', 'BAY 61-3606 free base', '61G8S0H9KX', 'CHEMBL1190711', 'BAY-613606', '3-Pyridinecarboxamide, 2-((7-(3,4-dimethoxyphenyl)imidazo(1,2-C)pyrimidin-5-yl)amino)-', '2-[[7-(3,4-Dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-3-pyridinecarboxamide', 'CHEMBL1242100', 'UNII-61G8S0H9KX', 'Syk inhibitor IV', 'Kinome_3125', 'SCHEMBL373774', 'GTPL9693', 'CHEBI:91426', 'JWQOJVOKBAAAAR-UHFFFAOYSA-N', 'DTXSID101017352', 'HMS3295M09', 'BCP08946', 'EX-A1437', 'sc-202351', 'BDBM50325991', 'NSC766992', 'AKOS030526888', 'AT32059', 'BAY-61-360', 'CCG-102604', 'CS-0235', 'NSC-766992', 'NCGC00346945-01', 'NCGC00346945-06', 'AC-29888', 'HY-76474', 'TS-09016', 'J-507625', 'BRD-K53281329-001-01-9', 'Q27163275', 'Z2159890370', '2-((7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl)amino)nicotinamide', '2-(7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-ylamino)nicotinamide hydrochloride', '2-[[7-(3,4-Dimethoxyphenyl)imidazo[1,2-c]pyrimidine-5-yl]amino]-3-pyridinecarboxamide', '648903-57-5', 'BAY 61-3606 (dihydrochloride)', 'BAY 61-3606 dihydrochloride', 'BAY-61-3606', '96PPV9GQ7A', 'CHEMBL541400', 'BAY-61-3606 2HCl', '2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide;dihydrochloride', '2-((7-(3,4-Dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl)amino)nicotinamide dihydrochloride', '3-Pyridinecarboxamide, 2-((7-(3,4-dimethoxyphenyl)imidazo(1,2-c)pyrimidin-5-yl)amino)-, hydrochloride (1:2)', '3-Pyridinecarboxamide, 2-((7-(3,4-dimethoxyphenyl)imidazo(1,2-c)pyrimidin-5-yl]amino)-, dihydrochloride', 'UNII-96PPV9GQ7A', 'BAY-61-3606 dihydrochloride', '3-PYRIDINECARBOXAMIDE, 2-((7-(3,4-DIMETHOXYPHENYL)IMIDAZO(1,2-C)PYRIMIDIN-5-YL)AMINO)-, DIHYDROCHLORIDE', 'SCHEMBL1224258', 'BAY61-3606 2HCl', 'DTXSID20215179', 'BAY 61-3606(dihydrochloride)', 'HMS3746I13', 'BAY 61-3606 2HCl', 'AMY16578', 'BCP24726', 'EX-A2809', 'YAB90357', 's7006', 'AKOS027276142', 'CCG-269376', 'CS-0234', '2-(7-(3,4-Dimethoxyphenyl)imidazo(1,2-c)pyrimidin-5-ylamino)nicotinamide dihydrochloride', 'AC-29887', 'HY-14985', 'MS-28520', 'A15017', 'F83146', 'A857601', 'Q27271917', 'BAY 61-3606', 'BAY 61-3606 (dihydrochloride)', '648903-57-5']	390.144038	0.3160199999999996	both	mcebio	pluskal_mce_1D2_D23_id
SLFZXPQZLOODKL-UHFFFAOYSA-N	SLFZXPQZLOODKL	C#CCN1CCN(c2cnc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1	C#CCN1CCN(c2cnc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1	Palbociclib-propargyl	['Palbociclib-propargyl', '2366269-23-8', 'PROTAC CDK6 ligand 1', 'AKOS040743750', 'MS-29025', 'HY-130296', 'CS-0106642', 'G17144', '6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-prop-2-ynylpiperazin-1-yl)pyridin-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one', 'Palbociclib-propargyl', 'Palbociclib-propargyl', '2366269-23-8']	485.253923	2.5316400000000003	positive	mcebio	pluskal_mce_1D2_D24_id
URUPDOIKTMCJNA-UHFFFAOYSA-N	URUPDOIKTMCJNA	CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O	CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O	KSI-3716	['KSI-3716', '1151813-61-4', '3-acetyl-8-bromo-5-chloro-2-(4-chlorophenylamino)quinolin-4(1H)-one', 'CHEMBL513042', '3-acetyl-8-bromo-5-chloro-2-(4-chloroanilino)-1H-quinolin-4-one', 'SCHEMBL19821437', 'BDBM50249606', 'AKOS040733553', 'HY-12703', 'MS-27513', 'CS-0012282', 'G14564', 'KSI-3716', 'KSI-3716', '1151813-61-4']	423.938095	5.199140000000002	both	mcebio	pluskal_mce_1D2_D24_id
OGGOWHOQMIINAZ-UHFFFAOYSA-N	OGGOWHOQMIINAZ	O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1	O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1	FAS-IN-1	['FAS-IN-1', '1375105-96-6', 'FASN-IN-4', 'CHEMBL2147032', '4-cyclopropyl-9-(4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one', 'SCHEMBL4541971', 'OGGOWHOQMIINAZ-UHFFFAOYSA-N', 'BCP28627', 'BDBM50391837', 'AKOS030526462', 'CS-3932', '4-Cyclopropyl-9-((4-(quinolin-7-yl)phenyl)sulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one', 'NCGC00485940-01', 'HY-12648', 'A906146', '4-cyclopropyl-9-{[4-(7-quinolinyl)phenyl]sulfonyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one', 'FT-0697614', '4-Cyclopropyl-9-(4-quinolin-7-yl-benzenesulfonyl)-1-oxa-4,9-diaza-spiro[5.5]undecan-3-one', 'FASN-IN-4 (tosylate)', 'FAS-IN-1 Tosylate', 'HY-12648A', 'CS-6216', 'MS-30959', 'FAS-IN-1', 'FASN-IN-4 (tosylate)', None]	477.172227	2.5298500000000006	positive	mcebio	pluskal_mce_1D2_D24_id
IJMBOKOTALXLKS-UHFFFAOYSA-N	IJMBOKOTALXLKS	O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1	O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1	Molidustat	['Molidustat', '1154028-82-6', 'BAY 85-3934', 'Molidustat [INN]', 'UNII-9JH486CZ13', 'Molidustat(BAY 85-3934)', 'BAY-85-3934', '2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one', 'BAY85-3934', 'Molidustat [USAN]', '9JH486CZ13', 'DTXSID80151089', '3H-Pyrazol-3-one, 1,2-dihydro-2-[6-(4-morpholinyl)-4-pyrimidinyl]-4-(1H-1,2,3-triazol-1-yl)-', 'BAY-853934', '2-(6-(Morpholin-4-yl)pyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one', '2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol', '2-(6-Morpholin-4-Ylpyrimidin-4-Yl)-4-(1,2,3-Triazol-1-Yl)-1~{h}-Pyrazol-3-One', '3H-PYRAZOL-3-ONE, 1,2-DIHYDRO-2-(6-(4-MORPHOLINYL)-4-PYRIMIDINYL)-4-(1H-1,2,3-TRIAZOL-1-YL)-', 'molidustatum', 'Molidustat(BAY85-3934)', 'IJMBOKOTALXLKS-UHFFFAOYSA-N', 'QEQ', 'Molidustat [USAN:INN]', '2-[6-(4-Morpholinyl)-4-pyrimidinyl]-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one', 'MOLIDUSTAT [WHO-DD]', 'GTPL8456', 'SCHEMBL2569970', 'SCHEMBL6114312', 'CHEMBL3646118', 'DTXCID0073580', 'EX-A562', 'Molidustat (BAY 85-3934)', 'BDBM118339', 'BCP14477', 'WHO 9655', 'MFCD28411428', 'AKOS026750584', 'CCG-267626', 'SB17156', 'NCGC00388364-04', 'AC-35448', 'AS-74456', 'HY-12654', 'S8138', 'US8653111, 72', 'Q27087553', '1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol', '2-(6-Morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-3(2H)-one', 'Molidustat;BAY 85-3934;BAY-85-3934; BAY 853934; BAY-853934; BAY853934', '2-(6-Morpholin-4-ylpyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one', '2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one', 'A1H', 'Molidustat (BAY85-3934)', 'DB-092822', 'A14404', 'BAY 85-3934;BAY-85-3934', 'Molidustat', 'Molidustat', '1154028-82-6']	314.123972	-0.48784	both	mcebio	pluskal_mce_1D2_D24_id
YITUGUNLCGLOII-GXTWGEPZSA-N	YITUGUNLCGLOII	CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC3CC3F)cnc12	CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12	Tyk2-IN-5	['Tyk2-IN-5', '1797432-62-2', 'CHEMBL4532948', 'N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[(2-oxo-1-pyridin-2-ylpyridin-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide', 'SCHEMBL18143581', 'BDBM50526606', 'AKOS040740476', 'MS-27777', 'HY-111745', 'CS-0090691', 'G16633', 'N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-{[2-oxo-1-(pyridin-2-yl)pyridin-3-yl]amino}imidazo[1,2-b]pyridazine-3-carboxamide', 'Tyk2-IN-5', 'Tyk2-IN-5', '1797432-62-2']	434.1615	1.1998299999999995	positive	mcebio	pluskal_mce_1D2_D24_id
LJBUZOGABRDGBR-UHFFFAOYSA-N	LJBUZOGABRDGBR	COc1cc(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c(OC)cc1	COc1cc(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c(OC)cc1	1435467-38-1	['1435467-38-1', 'PF-1355', 'PF-06281355', '2-(6-(2,5-Dimethoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide', 'CHEMBL3633459', '6-(2,5-Dimethoxyphenyl)-3,4-dihydro-4-oxo-2-thioxo-1(2H)-pyrimidineacetamide', 'PF 06281355', 'SCHEMBL14936647', 'DTXSID601140746', 'BCP20207', 'EX-A4194', 'PF-06281355 (Free base)', 'BDBM50133596', 'PF1355', 'AKOS030210976', 'CS-6096', 'MS-24749', 'PF-1355?', 'HY-100873', 'PF06281355', 'F85481', 'A902780', '2-[6-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide', '2-(6-(2,5-dimethoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2h)-yl) acetamide', '2-[6-(2,5-DIMETHOXYPHENYL)-4-OXO-2-SULFANYLIDENE-3H-PYRIMIDIN-1-YL]ACETAMIDE', '1435467-38-1', 'PF-1355', '1435467-38-1']	321.078327	0.6704399999999998	both	mcebio	pluskal_mce_1D2_D24_id
IRNJSRAGRIZIHD-UHFFFAOYSA-N	IRNJSRAGRIZIHD	CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1	CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1	Mitoglitazone	['Mitoglitazone', '146062-49-9', 'MSDC-0160', 'CAY10415', '5-(4-(2-(5-ethylpyridin-2-yl)-2-oxoethoxy)benzyl)thiazolidine-2,4-dione', 'MSDC 0160', 'CAY 10415', 'CAY-10415', 'MSD-9', '2,4-THIAZOLIDINEDIONE, 5-[[4-[2-(5-ETHYL-2-PYRIDINYL)-2-OXOETHOXY]PHENYL]METHYL]-', '29I7RP18RG', 'U-91325', '5-(4-(2-(5-Ethylpyridin-2-yl)-2-oxoethoxy)-benzyl)thiazolidine-2,4-dione', 'PNU-91325', 'J730.386F', '5-[[4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'UNII-29I7RP18RG', '2,4-THIAZOLIDINEDIONE, 5-((4-(2-(5-ETHYL-2-PYRIDINYL)-2-OXOETHOXY)PHENYL)METHYL)-', '5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione', 'SCHEMBL622605', 'US9562012, mitoglitazone', 'Mitoglitazone (MSDC-0160)', 'CHEMBL146624', 'MSDC0160', 'SCHEMBL18538169', 'CHEBI:94409', 'GTPL11303', 'IRNJSRAGRIZIHD-UHFFFAOYSA-N', 'Mitoglitazone, >=98% (HPLC)', 'BDBM228129', 'DTXSID301317736', 'BCP16099', 'EX-A1483', 'WFA06249', 'MFCD00916084', 's7453', 'AKOS026750561', 'CS-6405', 'DB11721', 'SB17325', 'MSDC-0160(CAY10415)', 'AC-32632', 'AS-73799', 'CAY10415(MSDC-0160)?', 'HY-100550', 'A899267', 'J-008189', 'BRD-A61858259-001-01-0', 'Q27166263', 'Z2831763784', '5-[4-[2-(5-ethyl-2-pyridyl)-2-oxoethoxy]benzyl]-2,4-thiazolidinedione', '5-(4-(2-(5-ETHYL-2-PYRIDINYL)-2-OXOETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE', '5-{4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]benzyl}-1,3-thiazolidine-2,4-dione', '5- [[4- [2- (5- ethyl- 2- pyridinyl)- 2-oxoethoxy]phenyl]methyl]- 2, 4-thiazolidinedione', '5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-2,4-Thiazolidinedione;MSDC-0160', 'CAY10415(MSDC-0160)', '5-[[4-[2-(5-Ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-2,4-thiazolidinedione', 'Mitoglitazone; CAY10415', 'Mitoglitazone', 'MSDC 0160', '146062-49-9']	370.098728	2.17326	both	mcebio	pluskal_mce_1D2_D24_id
BEZXGSZPWXRHIN-INIZCTEOSA-N	BEZXGSZPWXRHIN	CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	58816-69-6	['58816-69-6', 'SB 297006', 'SB297006', 'SB-297006', '(S)-Ethyl 2-benzamido-3-(4-nitrophenyl)propanoate', 'CHEMBL284954', 'ethyl (S)-2-benzamido-3-(4-nitrophenyl)propanoate', 'N-benzoyl-4-nitro-L-phenylalanine, ethyl ester', 'Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate', 'SCHEMBL3936094', 'BEZXGSZPWXRHIN-INIZCTEOSA-N', 'EX-A2738', 'BDBM50100041', 'MFCD19690954', 'AKOS024458038', 'AKOS040758614', 'AC-36264', 'AS-56057', 'HY-103361', 'SB297006?', 'B6053', 'CS-0027745', 'C75752', 'SB 297006, >=98% (HPLC)', '(S)-Ethyl2-benzamido-3-(4-nitrophenyl)propanoate', '(S)-Ethyl-2-benzoylamino-3-(4-nitrophenyl)propionate', 'ethyl (2S)-3-(4-nitrophenyl)-2-(phenylformamido)propanoate', '(S)-2-Benzoylamino-3-(4-nitro-phenyl)-propionic acid ethyl ester', 'N-Benzoyl-4-nitroaniline ethyl ester', '58816-69-6', 'SB297006', '58816-69-6']	342.121572	2.00897	both	mcebio	pluskal_mce_1D2_D24_id
NDJJEQIMIJJCLL-UHFFFAOYSA-N	NDJJEQIMIJJCLL	CNc1nc(Nc2cc3c(cc2)[nH]nc3)c([N+](=O)[O-])cc1	CNc1nc(Nc2cc3c(cc2)[nH]nc3)c([N+](=O)[O-])cc1	KRIBB11	"['KRIBB11', '342639-96-7', 'N2-(1H-indazol-5-yl)-N6-methyl-3-nitropyridine-2,6-diamine', '2-N-(1H-indazol-5-yl)-6-N-methyl-3-nitropyridine-2,6-diamine', 'CHEMBL3609826', 'N2-(2H-indazol-5-yl)-N6-methyl-3-nitropyridine-2,6-diamine', 'N2-(1H-indazole-5-yl)-N6-methyl-3-nitropyridine-2,6-diamine', 'KRIBB11?', 'KRIBB-11;KRIBB 11', 'SCHEMBL6783318', 'CHEBI:228800', 'BCP19297', 'EX-A2457', 'BDBM50114871', 'DUN51106?', 'MFCD30182306', 's8402', 'AKOS025147370', 'CCG-267300', 'CS-6111', 'NCGC00387499-01', 'AC-33013', 'BS-16921', 'HY-100872', 'F20670', 'A918600', '2-(1H-5-indazolylamino)-6-methylamino-3-nitropyridine', 'N(2)-(1H-indazol-5-yl)-N(6)-methyl-3-nitropyridine-2,6-diamine', 'N(2)-1H-indazol-5-yl-N(6)-methyl-3-nitro-2,6-pyridinediamine', 'A16347', 'N2-1H-Indazol-5-yl-N6-methyl-3-nitro-2,6-pyridinediamine', ""N-(1H-Indazole-5-yl)-N'-methyl-3-nitropyridine-2,6-diamine"", 'KRIBB11', 'KRIBB11', '342639-96-7']"	284.102174	0.7005399999999997	both	mcebio	pluskal_mce_1D2_D24_id
QTDZOWFRBNTPQR-UHFFFAOYSA-N	QTDZOWFRBNTPQR	O=C(O)C1=CCCNC1	O=C(O)C1=CCCNC1	Guvacine	['Guvacine', '498-96-4', '1,2,5,6-tetrahydropyridine-3-carboxylic acid', '1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid', '1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid', '1,2,5,6-Tetrahydronicotinic acid', '1,2,3,6-tetrahydropyridine-5-carboxylic acid', 'CHEBI:5576', '41538P325K', 'MLS000859975', 'SMR000326834', 'UNII-41538P325K', 'Spectrum_001426', 'Tocris-0234', 'SpecPlus_000808', 'Lopac-G-007', 'GUVACINE [MI]', 'Spectrum2_001474', 'Spectrum3_001511', 'Spectrum4_001753', 'Spectrum5_000606', 'Biomol-NT_000253', 'C10149', 'Lopac0_000571', 'BSPBio_003181', 'KBioGR_002226', 'KBioSS_001906', 'CHEMBL76768', 'DivK1c_006904', 'SCHEMBL336053', 'SPBio_001427', 'BPBio1_000838', 'GTPL4691', 'BDBM90787', 'KBio1_001848', 'KBio2_001906', 'KBio2_004474', 'KBio2_007042', 'KBio3_002681', 'DTXSID50871702', 'cid_11957555', 'QTDZOWFRBNTPQR-UHFFFAOYSA-N', 'AMY32578', 'HY-N2482', 'MFCD01365700', 'ZINC03872753', 'AKOS006282520', 'CCG-204660', 'DB08848', 'FS-8105', 'SB37356', 'SDCCGMLS-0066665.P001', 'SDCCGSBI-0050553.P003', 'NCGC00015457-01', 'NCGC00015457-02', 'NCGC00015457-03', 'NCGC00015457-04', 'NCGC00015457-05', 'NCGC00015457-08', 'NCGC00024508-01', 'NCGC00024508-02', 'NCGC00024508-03', '1ST169082', 'CS-0022753', 'NS00069502', 'EN300-261948', 'F13202', '3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-', 'Q15322708', 'BB 0253172', '3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro', '6027-91-4', 'Guvacine hydrochloride', '1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride', '1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid hydrochloride', 'Guvacine HCl', 'GUVACINE HYDROCHLORIDE >96% \\ GABA UPTAK', '1,2,3,6-Tetrahydropyridine-5-carboxylic acid hydrochloride', '1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride', 'SR-01000075614', 'SPECTRUM1502126', 'SCHEMBL1057880', 'CHEMBL1256362', 'DTXSID801017446', 'Tox21_500571', 'CCG-38871', 'MFCD00055191', 'AKOS015849631', 'LP00571', 'SB37884', 'NCGC00093955-01', 'NCGC00093955-02', 'NCGC00093955-03', 'NCGC00261256-01', 'AC-34589', 'CS-13242', 'DB-126701', 'HY-100809', 'CS-0020452', 'EU-0100571', 'FT-0669083', 'G-007', 'Guvacine hydrochloride, >=97% (NMR), solid', 'A13613', 'EN300-736806', 'SR-01000075614-1', 'SR-01000075614-3', 'SR-01000075614-6', 'Z1198149389', '1,2,5,6-TETRAHYDROPYRIDINE-3-CARBOXYLIC ACID HCL', '1,2,5,6-tetrahydro-3-pyridinecarboxylic acid, hydrochloride salt', 'Guvacine', 'Guvacine hydrochloride', '6027-91-4']	127.063329	-0.0092999999999998	positive	mcebio	pluskal_mce_1D2_D24_id
DXEVTBAWIGXNAW-UHFFFAOYSA-N	DXEVTBAWIGXNAW	CNCCc1cc(Cc2cc(CCNC)cc(Cc3c(OC)ccc(CCNC)c3)c2OC)c(OC)cc1	CNCCc1cc(Cc2cc(CCNC)cc(Cc3c(OC)ccc(CCNC)c3)c2OC)c(OC)cc1	compound 48/80	"['compound 48/80', '94724-12-6', 'Compound 48/80 trihydrochloride', '2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine', '6IB', 'GTPL5531', 'SCHEMBL14270291', 'DTXSID60915348', 'AKOS040758486', 'HY-115768', 'CS-0255613', 'Q27076663', '2-[4-methoxy-3,5-bis[[2-methoxy-5-(2-methylaminoethyl)phenyl]methyl]phenyl]-N-methylethanamine', '4-Methoxy-3,5-bis[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-N-methylbenzeneethanamine', ""2,2'-[2-Methoxy-5-[2-(methylamino)ethyl]-1,3-phenylenebis[methylene(4-methoxy-3,1-phenylene)]]bis(N-methylethanamine)"", '848035-21-2', 'Compound 48/80 (trihydrochloride)', 'Compound 48/80 (hydrochloride)', '2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-N-methylethanamine;trihydrochloride', '4-methoxy-3,5-bis[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-N-methyl-benzeneethanamine,trihydrochloride', 'Compound 48/80 hydrochloride', 'MS-30841', 'HY-130592', 'CS-0109325', 'C48/80 (trihydrochloride)', 'compound 48/80', 'Compound 48/80 (trihydrochloride)', '848035-21-2']"	519.346092	2.409500000000002	positive	mcebio	pluskal_mce_1D2_E1_id
PNVNVHUZROJLTJ-UHFFFAOYSA-N	PNVNVHUZROJLTJ	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1	venlafaxine	['venlafaxine', '93413-69-5', 'D,L-Venlafaxine', 'Elafax', 'Venlafaxina', 'Venlafaxinum', 'Efectin', '1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexanol', 'velafax', 'Venlafaxinum [INN-Latin]', 'Venlafexine', 'Kanghong', 'Trevilor', 'Venlafaxina [INN-Spanish]', 'Venlor', '1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol', '1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol', 'GRZ5RCB1QG', 'UNII-GRZ5RCB1QG', 'NSC-758676', 'Venlafaxine (INN)', 'CHEBI:9943', 'DTXSID6023737', 'HSDB 6699', 'DTXCID403737', 'Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-', 'EC 618-944-2', 'NSC 758676', 'Venlafaxine [INN:BAN]', 'NCGC00095109-01', 'N,N-dimethyl-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethylamine', 'VENLAFAXINE [INN]', 'Cyclohexanol, 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)-, (+-)-', 'Venlafaxinum (INN-Latin)', 'Venlafaxina (INN-Spanish)', 'Venlafaxin', 'Efectin (TN)', 'CAS-93413-69-5', 'SR-01000762930', '1-(2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexan-1-ol', 'DL-Venlafaxine', 'CYCLOHEXANOL, 1-(2-(DIMETHYLAMINO)-1-(4-METHOXYPHENYL)ETHYL)-', 'Spectrum_001671', 'SpecPlus_000842', 'VENLAFAXINE [MI]', 'Spectrum2_000542', 'Spectrum3_000989', 'Spectrum4_001115', 'Spectrum5_001516', 'Venlafaxine EP Impurity H', 'CHEMBL637', 'VENLAFAXINE [VANDF]', 'SCHEMBL35154', 'BSPBio_002657', 'KBioGR_001590', 'KBioSS_002151', 'VENLAFAXINE [WHO-DD]', 'MLS006011859', 'DivK1c_006938', 'SPECTRUM1504171', 'SPBio_000583', 'GTPL7321', 'BDBM82071', 'KBio1_001882', 'KBio2_002151', 'KBio2_004719', 'KBio2_007287', 'KBio3_001877', 'N06AX16', 'HMS1922F05', 'HMS2090F04', 'HMS2093A12', 'HMS3714K11', 'HMS3886K14', 'Pharmakon1600-01504171', '1-{2-(dimethylamino)-1-[4-(methyloxy)phenyl]ethyl}cyclohexanol', 'AMY39116', 'HY-B0196', 'Tox21_111425', 'CCG-39577', 'NSC_62923', 'NSC758676', 's5655', 'AKOS005555049', 'Tox21_111425_1', 'Wy 45030Wy 45030', 'AC-1547', 'DB00285', 'SDCCGSBI-0052740.P003', 'NCGC00095109-02', 'NCGC00095109-03', 'NCGC00095109-04', 'NCGC00095109-05', 'NCGC00095109-06', 'NCGC00095109-08', 'NCGC00095109-20', 'AS-76254', 'SMR002204138', 'WY-45655', 'SBI-0052740.P002', 'CAS_93413-69-5', 'CAS_99300-78-4', 'NS00000031', 'C07187', 'D08670', 'D82446', 'EN300-708795', 'AB00053751-08', 'AB00053751-10', 'AB00053751-11', 'AB00053751_12', 'AB00053751_13', 'Q898407', 'SR-01000762930-3', 'SR-01000762930-4', 'BRD-A51714012-001-02-3', 'BRD-A51714012-003-01-1', '1-[2-dimethylamino-1-(4-methoxylphenyl)ethyl]cyclohexanol', '(RS)-1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol', '(+/-)-1-(alpha-((DIMETHYLAMINO)METHYL)-P-METHOXYBENZYL)CYCLOHEXANOL', '(+/-)-1-(.ALPHA.-((DIMETHYLAMINO)METHYL)-P-METHOXYBENZYL)CYCLOHEXANOL', '540726-98-5', 'Effexor', 'Venflaxine EP', 'MFCD00864385', 'STK621394', 'DB-057399', 'FT-0642242', 'FT-0675793', 'FT-0675795', '99300-78-4', 'Venlafaxine (hydrochloride)', 'Venlafaxine hydrochloride', 'VENLAFAXINE HCl', 'Efexor', 'Effexor XR', 'Dobupal', 'Vandral', 'Venlafaxinehydrochloride', 'Wy-45030', 'Wy 45030', 'Wy-45,030', 'Wy 45030 hydrochloride', '1-(2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexanol hydrochloride', '1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride', 'NSC-745751', '7D7RX5A8MO', '1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol hydrochloride', 'Venlafaxine (as hydrochloride)', 'DTXSID8047397', 'Cyclohexanol, 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)-, hydrochloride', '1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexan-1-ol hydrochloride', '1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride', 'CHEBI:9944', 'Venlafaxine hydrochloride [USAN]', 'Venlafaxine Hydorchloride', 'UNII-7D7RX5A8MO', 'C17H27NO2.HCl', 'Venlift', 'Vexor', 'd,l-venlafaxine, hydrochloride', 'Venlafaxine EA', 'Venlafaxine XR', 'Effexor LP', 'Effexor XL', 'Efexor XL', 'Venlafaxine, HCl', 'Effexor (TN)', 'Venlafaxine hydrochloride [USAN:USP]', 'venlafaxine hydro chloride', 'SCHEMBL41936', 'MLS001401454', 'CHEMBL1201066', 'DTXCID6027397', 'HY-B0196A', 'BVF-012', 'AMY32694', 'BCP21401', 'DL-Venlafaxine hydrochloride- Bio-X', 'Tox21_302508', 'Tox21_500449', 'HB1743', 'NSC745751', 's1441', 'Venlafaxine hydrochloride (JAN/USP)', 'VENLAFAXINE HYDROCHLORIDE [MI]', 'AKOS000280874', 'AKOS016340594', 'AC-1696', 'CCG-100979', 'CCG-213270', 'KS-5049', 'LP00449', 'NC00229', 'NSC 745751', 'PW-4112', 'VENLAFAXINE HYDROCHLORIDE [JAN]', 'VENLAFAXINE HYDROCHLORIDE [HSDB]', 'NCGC00256703-01', 'NCGC00261134-01', 'VENLAFAXINE HYDROCHLORIDE [MART.]', 'VENLAFAXINE HYDROCHLORIDE [VANDF]', 'BV164514', 'SMR000469154', 'VENLAFAXINE HYDROCHLORIDE [USP-RS]', 'VENLAFAXINE HYDROCHLORIDE [WHO-DD]', 'CAS-99300-78-4', 'FT-0642395', 'SW197609-3', 'V0110', 'PF-00345408', 'D00821', 'EN300-124075', 'VENLAFAXINE HYDROCHLORIDE [EP IMPURITY]', 'VENLAFAXINE HYDROCHLORIDE [EP MONOGRAPH]', 'VENLAFAXINE HYDROCHLORIDE [ORANGE BOOK]', 'VENLAFAXINE HYDROCHLORIDE [USP MONOGRAPH]', 'A845995', 'Venlafaxine hydrochloride, >=98% (HPLC), powder', 'Q27108525', 'Venlafaxine hydrochloride 100 microg/mL in Acetonitrile', 'Z1557494602', '1-[2-Dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexanol -HCl', 'Venlafaxine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '1-[2-(Dimethylamino)-1-(4-methoxyph enyl)ethyl]cyclohexanol hydrochloride', '1-[2-Dimethylamino-1-(4-methoxy-phenyl)-ethyl]-cyclohexanol hydrochloride', 'Venlafaxine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(+/-)-1-(.ALPHA.-((DIMETHYLAMINO)METHYL)-P-METHOXYBENZYL)CYCLOHEXANOL HYDROCHLORIDE', '(RS)-1-(2-Dimethylamino-1-(4-methoxyphenyl)ethyl)cyclohexanol hydrochloride', '1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-1-cyclohexanol hydrochloride', 'Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-, hydrochloride (1:1', 'Venlafaxine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Venlafaxine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Venlafaxine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'venlafaxine', 'Venlafaxine (hydrochloride)', '99300-78-4']	277.204179	2.5184800000000003	positive	mcebio	pluskal_mce_1D2_E1_id
UPKQNCPKPOLASS-UHFFFAOYSA-N	UPKQNCPKPOLASS	COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	Norverapamil	['Norverapamil', '67018-85-3', 'NORVERAPAMIL (6%)', 'CHEMBL1298', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-ylpentanenitrile', '957Z3K3R56', '5-((3,4-dimethoxyphenethyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile', '(+/-)-Norverapamil;D591', 'Benzeneacetonitrile, .alpha.-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)-', 'Benzeneacetonitrile,a-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-a-(1-methylethyl)-', 'EINECS 266-544-8', 'Verapamil-M nor', 'UNII-957Z3K3R56', 'Nor-R-Verapamil', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)AMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-', 'N-NORVERAPAMIL', '()-Norverapamil;D591', 'alpha-(3-((2-(3,4-Dimethoxyphenyl)ethyl)amino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile', '(+/-)-NORVERAPAMIL', 'NORVERAPAMIL [WHO-DD]', 'SCHEMBL222066', 'SCHEMBL15837507', 'DTXSID80873799', 'CHEBI:134080', 'BDBM50121977', 'NSC672815', 'AKOS015962103', 'NSC-672815', '5-((3,4-Dimethoxyphenethyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile', 'NCGC00168468-01', 'AC-15973', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)amino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-', 'HY-135328', 'CS-0111432', 'D-591', 'NS00004446', 'Q7060761', 'VERAPAMIL HYDROCHLORIDE IMPURITY J [EP IMPURITY]', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-isopropyl-pentanenitrile', '5-(3,4-dimethoxyphenethylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile', '2-(3,4-Dimethoxy-phenyl)-5-[2-(3,4-dimethoxy-phenyl)-ethylamino]-2-isopropyl-pentanenitrile', '2-(3,4-Dimethoxyphenyl)-5-([2-(3,4-dimethoxyphenyl)ethyl]amino)-2-isopropylpentanenitrile #', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile', 'FT-0673151', 'FT-0699362', 'B0001-192715', '67812-42-4', 'Norverapamil (hydrochloride)', 'Norverapamil hydrochloride', 'Norverapamil, Hydrochloride', 'Norverapamil HCl', 'Nor Verapamil Hydrochloride', '( inverted exclamation markA)-Norverapamil hydrochloride', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-ylpentanenitrile hydrochloride', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-ylpentanenitrile;hydrochloride', '(+/-)-Norverapamil (hydrochloride);D591 (hydrochloride)', '(S)-(-)-Nor Verapamil Hydrochloride', 'Norverapamil  HCl', 'D591 hydrochloride', 'Verapamil Impurity J HCl', 'NORVERAPAMILHYDROCHLORIDE', 'CHEMBL3526876', 'DTXSID40987149', '(+/-)-Norverapamil hydrochloride', 'AKOS030242657', 'CS-5985', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)amino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-, monohydrochloride', 'MS-28851', 'HY-100750', 'FT-0673152', 'BIM-0061759.0001', 'F85461', '(+/-)-Norverapamil hydrochloride, >=98% (HPLC)', '()-Norverapamil (hydrochloride);D591 (hydrochloride)', 'D591 hydrochloride( inverted exclamation markA)-Norverapamil hydrochloride', '2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile--hydrogen chloride (1/1)', 'alpha-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-alpha-(1-methylethyl)- benzene acetonitrile', 'Benzeneacetonitrile, .alpha.-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)-, hydrochloride (1:1)', '(±)-Norverapamil (hydrochloride); D591 (hydrochloride)', 'Norverapamil', 'Norverapamil (hydrochloride)', '67812-42-4']	440.267508	2.7918200000000013	positive	mcebio	pluskal_mce_1D2_E1_id
BVLHMPZMQVWDGX-INIZCTEOSA-N	BVLHMPZMQVWDGX	CCCC(=O)c1c(OC)c(C)c(O)c(Cc2c(O)c(Cc3c(O)c(C(=O)CCC)c(OC)c(C)c3O)c(O)c(C(=O)C(C)CC)c2O)c1O	CCCC(=O)c1c(OC)c(C)c(O)c(Cc2c(O)c(Cc3c(O)c(C(=O)CCC)c(OC)c(C)c3O)c(O)c(C(=O)[C@@H](C)CC)c2O)c1O	Agrimol B	"['Agrimol B', '55576-66-4', '(2S)-1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one', '(2S)-1-{3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one', 'DTXSID80970914', 'GLXC-14526', 'HY-N0704', 'MFCD20527284', 'AC-34886', 'MS-31102', 'CS-0009720', ""(S)-1,1'-(((2,4,6-Trihydroxy-5-(2-methylbutanoyl)-1,3-phenylene)bis(methylene))bis(2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene))bis(butan-1-one)"", ""1,1'-{[2,4,6-Trihydroxy-5-(2-methylbutanoyl)-1,3-phenylene]bis[methylene(2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene)]}di(butan-1-one)"", '1-Butanone, 1-(3,5-bis((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-2,4,6-trihydroxyphenyl)-2-methyl-, (S)-', 'A14715', 'Agrimol B', 'Agrimol B', '55576-66-4']"	682.298927	1.9817600000000004	negative	mcebio	pluskal_mce_1D2_E1_id
SKYSRIRYMSLOIN-UHFFFAOYSA-N	SKYSRIRYMSLOIN	CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1	CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1	cyclopentolate	['cyclopentolate', '512-15-2', 'Ciclopentolato', '2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate', 'Cyclopentolatum', 'Cyclopentylate', 'Cyclogyl', 'Bell Pentolate', 'Cyclopentolatum [INN-Latin]', 'Ciclopentolato [INN-Spanish]', '(+-)-cyclopentolate', 'UNII-I76F4SHP7J', 'EINECS 208-136-4', 'I76F4SHP7J', 'CHEBI:4024', '2-(Dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate', 'Cyclopentolate (INN)', '1-hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester', 'alpha-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester', 'Benzeneacetic acid, .alpha.-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester', 'Benzeneacetic acid, alpha-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester', 'beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate', '2-(Dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate', 'beta-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate', 'DTXSID3048528', '2-Dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenylacetat', '2-phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester', 'Tsiklopentolat;Cyclogyl;DL-Cyclopentolate', 'Cyclopentoiate', 'Diopentolate', 'CYCLOPENTOLATE [INN]', 'Cyclopentolatum (INN-Latin)', 'Ciclopentolato (INN-Spanish)', 'Cyclopentolate [INN:BAN]', 'Bell Pentolate (TN)', 'cyclo-pentolatum', 'Cyclogyl (Salt/Mix)', 'Mydrilate (Salt/Mix)', 'Spectrum_000856', '(+/-)-cyclopentolate', 'Prestwick0_001095', 'Prestwick1_001095', 'Prestwick2_001095', 'Prestwick3_001095', 'Spectrum2_001122', 'Spectrum3_000369', 'Spectrum4_000303', 'Spectrum5_000793', 'CYCLOPENTOLATE [MI]', 'BSPBio_001170', 'BSPBio_002097', 'KBioGR_000886', 'KBioSS_001336', 'CYCLOPENTOLATE [VANDF]', 'DivK1c_000610', 'SCHEMBL132500', 'SPBio_000983', 'SPBio_003055', 'BPBio1_001288', 'GTPL7153', 'CYCLOPENTOLATE [WHO-DD]', 'CHEMBL1201338', 'DTXCID4027995', 'BDBM82375', 'KBio1_000610', 'KBio2_001336', 'KBio2_003904', 'KBio2_006472', 'KBio3_001317', 'S01FA04', 'NINDS_000610', 'BCP21334', 'NSC_2905', 'MFCD00599448', 'STL430452', 'AKOS015962137', 'DB00979', 'IDI1_000610', 'Cyclopentolatum; Cyclogyl; Cyclopentylate', 'NCGC00018213-02', 'AC-15991', 'AS-16057', 'CAS_512-15-2', 'SBI-0051324.P003', 'AB00053445', 'NS00009832', 'C06932', 'D07759', 'H10434', 'AB00053445_12', 'EN300-7359577', 'A913427', 'L000802', 'Q867332', 'BRD-A77291778-003-05-5', 'BRD-A77291778-003-15-4', '.beta.-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate', '2-(Dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate #', '2-Dimethylaminoethyl 1-hydroxy-.alpha.-phenylcyclopentaneacetate', '1-Hydroxy-.alpha.-phenylcyclopentaneacetic acid, 2-(dimethylamino)ethyl ester', '2-(DIMETHYLAMINO)ETHYL (+/-)-1-HYDROXY-.ALPHA.-PHENYLCYCLOPENTANEACETATE', '2-(DIMETHYLAMINO)ETHYL (+/-)-1-HYDROXY-alpha-PHENYLCYCLOPENTANEACETATE', 'Cyclopentaneacetic acid, 1-hydroxy-.alpha.-phenyl-, 2-(dimethylamino)ethyl ester', 'Mydrilate', 'FT-0624265', '(+)-alpha-(1-Hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester', '(?)-alpha-(1-Hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester', '5870-29-1', 'Cyclopentolate (hydrochloride)', 'CYCLOPENTOLATE HYDROCHLORIDE', 'Cyclopentolate HCL', 'Cyplegin', 'AK-Pentolate', 'Pentolair', '2-(Dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate hydrochloride', 'Cylate', 'CyclopentolateHCl', 'NSC-756706', 'C17H26ClNO3', '5870-29-1 (HCl)', 'MLS000069583', 'CHEBI:4025', 'DTXSID9045390', 'beta-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate hydrochloride', '2-(Dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride', '2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;hydrochloride', 'Cyclopentolate for system suitability', '736I6971TE', 'Akpentolate', 'SMR000058810', 'Zyklolat', '60452-46-2', '2-(Dimethylamino)ethyl (+-)-1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride', 'DTXCID7025390', 'Cicloplegicedol', 'Ciclolux', 'Skiacol', 'Alnide', '0UXD5V5G6V', '6D6X07D6BN', 'Tsiklopentolat hydrochloride;Cyclogyl hydrochloride;DL-Cyclopentolate hydrochloride', 'Cyclopentolate hydrochloride, (+)-', 'Cyclopentolate hydrochloride, (-)-', '60452-44-0', 'EINECS 227-521-8', 'SR-01000003121', 'UNII-736I6971TE', 'Cyclopentolate hydrochloride [JAN]', 'Cyclogyl (TN)', 'Cyclopentolate hydrochloride [USP:JAN]', 'Opera_ID_69', 'NCGC00016661-01', '(+-)-cyclopentolate HCl', 'UNII-0UXD5V5G6V', '2-(2-(1-Hydroxycyclopentyl)-2-phenylacetoxy)ethyldimethylammonium chloride', 'CAS-5870-29-1', 'Crimson glory rose resinoid', 'UNII-6D6X07D6BN', 'SCHEMBL24612', 'MLS001148637', 'MLS001332539', 'MLS001332540', 'SPECTRUM1500212', 'REGID_for_CID_22162', 'Cyclopentolate HCl;AK-Pentolate', 'CHEMBL1200473', 'HY-B1621A', 'HMS1571K12', 'HMS1920A22', 'Pharmakon1600-01500212', 'AMY23400', 'BCP21337', 'EINECS 262-240-4', 'EINECS 262-242-5', 'Tox21_110550', 'CCG-39635', 'MFCD00079048', 'NSC756706', 's5921', '2-(Dimethylamino)ethyl (+)-(1-hydroxycyclopentyl)phenylacetate hydrochloride', 'AKOS015901379', 'Tox21_110550_1', 'NSC 756706', 'Benzeneacetic acid, alpha-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride', 'Cyclopentaneacetic acid, 1-hydroxy-alpha-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride', 'Cyclopentolate hydrochloride (JP17/USP)', 'CYCLOPENTOLATE HYDROCHLORIDE [MI]', 'NCGC00018213-06', 'NCGC00094635-01', 'NCGC00094635-02', 'NCGC00094635-03', 'NCGC00094635-04', 'AC-27486', 'AS-49330', 'Benzeneacetic acid, alpha-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride, (+-)-', 'CYCLOPENTOLATE HYDROCHLORIDE [MART.]', 'CYCLOPENTOLATE HYDROCHLORIDE [VANDF]', 'DB-053247', 'CS-0013554', 'CYCLOPENTOLATE HYDROCHLORIDE [USP-RS]', 'CYCLOPENTOLATE HYDROCHLORIDE [WHO-DD]', 'FT-0603161', 'D01002', 'H10247', 'CYCLOPENTOLATE HYDROCHLORIDE [EP MONOGRAPH]', 'CYCLOPENTOLATE HYDROCHLORIDE [ORANGE BOOK]', 'CYCLOPENTOLATE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000003121-4', 'Q27266147', 'CYCLOMYDRIL COMPONENT CYCLOPENTOLATE HYDROCHLORIDE', 'CYCLOPENTOLATE HYDROCHLORIDE COMPONENT OF CYCLOMYDRIL', '2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate hydrochloride', 'Cyclopentolate hydrochloride, European Pharmacopoeia (EP) Reference Standard', '2-(Dimethylamino)ethyl (-)-(1-hydroxycyclopentyl)phenylacetate hydrochloride', '2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;hydron;chloride', '2-Dimethylaminoethyl 1-hydroxy-|A-phenylcyclopentaneacetate,Cyclopentolate hydrochloride', 'alpha-(1-Hydroxycyclopentyl)benzeneacetic Acid 2-(Dimethylamino)ethyl Ester Hydrochloride', 'Cyclopentolate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Cyclopentolate hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Benzeneacetic acid, .alpha.-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1)', 'Benzeneacetic acid, |A-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride, (-)-', 'DL-Cyclopentolate (hydrochloride)', 'cyclopentolate', 'Cyclopentolate (hydrochloride)', '5870-29-1']	291.183444	2.1253900000000003	positive	mcebio	pluskal_mce_1D2_E1_id
SNKFFCBZYFGCQN-VWUOOIFGSA-N	SNKFFCBZYFGCQN	O=C(C=Cc1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)OC(Cc1cc(O)c(O)cc1)C(=O)O)OC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1c2c(c(O)cc1)O[C@H](c1cc(O)c(O)cc1)[C@H]2C(=O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O	Salvianolic acid B	"['Salvianolic acid B', 'Lithospermic acid B', '121521-90-2', 'Dan Shen Suan B', 'Danfensuan B', 'Monardic acid B', 'UNII-C1GQ844199', '115939-25-8', 'C1GQ844199', 'CHEMBL1615434', 'CHEBI:134301', 'ZINC-49538628', '(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid', '(2S,3S)-4-((1E)-3-((1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXO-1-PROPEN-1-YL)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-3-BENZOFURANCARBOXYLIC ACID 3-((1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHYL) ESTER', '3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethyl) 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylate (2S-(2alpha,3beta(S*),4(E(S*))))-', 'SALVIANOLIC ACID B (USP-RS)', 'SALVIANOLIC ACID B [USP-RS]', '(2R)-2-({(2E)-3-[(2S,3S)-3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid', '(R)-2-(((2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid', '3-Benzofurancarboxylic acid, 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethyl) ester, (2S-(2alpha,3beta(S*),4(E(S*))))-', '3-Benzofurancarboxylic acid,4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-,3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2R,3R)-', '(2R)-2-(((2E)-3-((2S,3S)-3-(((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)carbonyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl)prop-2-enoyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid', '(2R)-2-{[(2E)-3-[(2S,3S)-3-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid', '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxo-ethoxy]carbonyl-7-hydroxy-2,3-dihydrobenzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid', 'SCHEMBL19512041', 'SALVIANOLIC ACID B [INCI]', 'DTXSID201031347', 'HY-N1362', 'SALVIANOLIC ACID B [WHO-DD]', 'BDBM50587725', 'inverted exclamation markY94%(HPLC)', 'AKOS037514825', 'CCG-270402', 'CS-5615', 'Salvianolic acid B, >=94% (HPLC)', 'Salvianolic acid B, analytical standard', '1ST40059', '4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid 2-carboxy-3-(3,4-dihydroxy-phenyl)-propyl ester', 'S4735', 'Q-100077', 'Q27275057', 'SALVIANOLIC ACID B (CONSTITUENT OF CHINESE SALVIA)', 'SALVIANOLIC ACID B (CONSTITUENT OF CHINESE SALVIA) [DSC]', 'Salvianolic acid B, European Pharmacopoeia (EP) Reference Standard', 'Salvianolic acid B, United States Pharmacopeia (USP) Reference Standard', '(R)-2-(((2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoicacid', '3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S)-', 'Dan Shen Suan B;Lithospermic acid B', 'MFCD23115783', '122021-74-3', 'Magnesium Lithospermate B', 'Magnesium tanshinoate B', 'Magnesium salvianolate B', 'CHEMBL39993', '8V4R1E4C5Y', 'Lithospermic acid B magnesium salt', 'MAGNESIUM LITHOSPERMATE B [INCI]', 'MAGNESIUM TANSHINOATE B [WHO-DD]', 'Q27271065', ""MAGNESIUM, ((1R)-1-(CARBOXY-.KAPPA.O)-2-(3,4-DIHYDROXYPHENYL)ETHYL (2S,3S)-4-((1E)-3-((1R)-1-(CARBOXY-.KAPPA.O)-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-(OXO-.KAPPA.O)-1-PROPENYL)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-3-BENZOFURANCARBOXYLATO(2-)-.KAPPA.O3')-, (T-4)-"", 'magnesium;(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate', 'Salvianolic acid B', 'Magnesium Lithospermate B', '122021-74-3']"	718.153385	-0.6383300000000005	negative	mcebio	pluskal_mce_1D2_E1_id
KEDBAZLDJVHMAV-NSOVKSMOSA-N	KEDBAZLDJVHMAV	NC(N)=NCCCC(NC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1	NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1	PS372424	['PS372424', '(3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide', 'SCHEMBL19931889', 'AKOS040735638', 'HY-111149', 'CS-0034423', '(s)-N-((s)-1-((cyclohexylmethyl)amino)-5-guanidino-1-oxopentan-2-yl)-2-(4-oxo-4-phenylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', '4AI', 'PS-372424', '1596362-29-6', 'PS372424 (hydrochloride)', 'PS372424 HCl', '914291-61-5', '(3S)-N-[(2S)-1-(cyclohexylmethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride', 'PS372424 hydrochloride', 'HY-111149A', 'MS-30818', 'CS-0131567', 'PS372424 hydrochloride, >=97% (HPLC)', 'PS372424', 'PS372424 (hydrochloride)', '1596362-29-6']	588.342404	2.673770000000002	both	mcebio	pluskal_mce_1D2_E1_id
PFOLLRNADZZWEX-FFGRCDKISA-N	PFOLLRNADZZWEX	CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C	CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C	bacampicillin	"['bacampicillin', '50972-17-3', 'Bacampicilline', 'Penglobe', 'bacampicillinum', 'Bacampicilina', 'CHEBI:2968', ""1'-Ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate"", '1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Bacampicillin (INN)', '8GM2J22278', 'BAPC', 'BACAMPICILLIN [INN]', '1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Bacampicillin [INN:BAN]', 'Bacampicilina [INN-Spanish]', 'Bacampicilline [INN-French]', 'Bacampicillinum [INN-Latin]', 'UNII-8GM2J22278', 'Penglobe (TN)', 'Prestwick0_000416', 'Prestwick1_000416', 'Prestwick2_000416', 'Prestwick3_000416', 'BACAMPICILLIN [MI]', 'Epitope ID:117129', 'C08122', 'CHEMBL1583', 'SCHEMBL33818', 'BACAMPICILLIN [VANDF]', 'BSPBio_000372', 'SPBio_002311', 'BACAMPICILLIN [WHO-DD]', 'BPBio1_000410', 'DTXSID2048030', 'GTPL12292', 'PFOLLRNADZZWEX-FFGRCDKISA-N', 'HY-B1149', 'AKOS030526153', 'CS-4753', 'DB01602', '6-((R)-2-Amino-2-phenylacetamido)penicillansaeure-(1-(ethoxycarbonyloxy)ethylester', 'NCGC00179582-01', '(2S,5R,6R)-6((R)-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ester with ethyl 1-hydroxyethylcarbonate', '1-Ethoxycarbonyloxyethyl (2S,5R,6R)-6((R)-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carboxylat', 'NS00009109', 'D07487', 'A828376', 'EN300-19766307', 'Q2878140', 'BRD-A41698174-003-03-9', '(2S,5R,6R)-1-(ethoxycarbonyloxy)ethyl 6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate', '1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;Bacampicillin', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, 1-((ETHOXYCARBONYL)OXY)ETHYL ESTER, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, 1-((ethoxycarbonyl)oxy)ethyl ester, (2S-(2alpha,5alpha,6beta(S*)))-', '37661-08-8', 'Bacampicillin (hydrochloride)', 'Bacampicillin hydrochloride', 'bacampicillin HCl', 'Spectrobid', 'Becampicillin hydrochloride', 'CHEBI:2969', 'DTXSID0045466', 'PM034U953T', 'NSC-758228', '37661-08-8 (HCl)', '1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride', 'DTXCID8025466', 'Ambacamp', 'Ambaxin', 'Bacacil', 'Velbacil', '(2S,5R,6R)-6-((R)-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ester with ethyl 1-hydroxyethyl carbonate, monohydrochloride', 'Bacampicillin hydrochoride', 'UNII-PM034U953T', 'Spectrobid (TN)', '(2S,5R,6R)-6-[(R)-(2-Amino-2-phenylacetamido)]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid ester with ethyl 1-hydroxyethyl carbonate, monohydrochloride', 'Prestwick_776', 'EINECS 253-580-4', 'Bacampicillin hydrochloride [USAN:USP:JAN]', 'NCGC00016837-01', 'SureCN721373', 'CAS-37661-08-8', '4-PROPYLOXYBENZYLAMINE', 'MLS002153801', 'SCHEMBL124593', 'CHEMBL1200965', 'HY-B1149A', 'HMS1569C14', 'Tox21_110640', 'AKOS016014246', 'Tox21_110640_1', 'CCG-220416', 'CS-4754', 'NSC 758228', 'BACAMPICILLIN HYDROCHLORIDE [MI]', 'BACAMPICILLIN HYDROCHLORIDE [JAN]', 'NCGC00179582-03', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, 1-((ethoxycarbonyl)oxy)ethyl ester, monohydrochloride, (2S-(2alpha,5alpha,6beta(S*)))-', 'Bacampicillin hydrochloride (JP17/USAN)', 'BACAMPICILLIN HYDROCHLORIDE [USAN]', 'MS-29322', 'SMR001233177', 'BACAMPICILLIN HYDROCHLORIDE [MART.]', 'BACAMPICILLIN HYDROCHLORIDE [VANDF]', 'BACAMPICILLIN HYDROCHLORIDE [WHO-DD]', 'C08123', 'D00927', 'F85245', 'BACAMPICILLIN HYDROCHLORIDE [ORANGE BOOK]', 'A823813', 'BACAMPICILLIN HYDROCHLORIDE [EP MONOGRAPH]', 'BACAMPICILLIN HYDROCHLORIDE [USP IMPURITY]', 'Q27105902', '(2S,5R,6R)-6-[[(2R)-2-amino-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 1-ethoxycarbonyloxyethyl ester hydrochloride', '1-((Ethoxycarbonyl)oxy)ethyl (2S-(2alpha,5alpha,6beta(S*)))-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate monohydrochloride', '1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '1-Ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydron;chloride', '1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrochloride', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, 1-((ethoxycarbonyl)oxy)ethyl ester, hydrochloride', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, 1-((ETHOXYCARBONYL)OXY)ETHYL ESTER, MONOHYDROCHLORIDE, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', 'bacampicillin', 'Bacampicillin (hydrochloride)', '37661-08-8']"	465.156971	1.2410900000000014	positive	mcebio	pluskal_mce_1D2_E1_id
HHLMWQDRYZAENA-UHFFFAOYSA-N	HHLMWQDRYZAENA	Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1	Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1	69563-88-8	"['69563-88-8', '2,2-Bis[4-(4-aminophenoxy)phenyl]hexafluoropropane', ""4,4'-(((Perfluoropropane-2,2-diyl)bis(4,1-phenylene))bis(oxy))dianiline"", 'GI-530159', '479545-03-4', ""4,4'-(Hexafluoroisopropylidene)bis(p-phenyleneoxy)dianiline"", '2,2-Bis(4-(4-aminophenoxy)phenyl)hexafluoropropane', '2,2-Bis(4-[4-aminophenoxy]phenyl)hexafluoropropane', 'MFCD00015723', '4-(4-{2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl}phenoxy)aniline', '4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline', ""Benzenamine, 4,4'-((2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis(4,1-phenyleneoxy))bis-"", ""Benzenamine, 4,4'-[[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis-"", '2,2-bis[4-(4-aminophenoxy)phenyl]-hexafluoropropane', '2,2-BIS[4-(4-AMINOPHENOXYPHENYL])HEXAFLUOROPROPANE', '2,2-Bis[4-(4-aminophenoxy)phenyl]-hexafluoropropanane (HFBAPP)', ""4,4'-(Hexafluoroisopropylidene)bis(p-phenyleneoxy)dianiline, 97%"", '4-BDAF', 'C27H20F6N2O2', 'GI 530159', ""4,4'-((2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene)bis(4,1-phenyleneoxy))bisbenzenamine"", 'SCHEMBL50129', ""2,2-Bis[4-(4'-aminophenoxy)phenyl]hexafluoropropane"", 'CHEMBL4562388', 'DTXSID3071987', 'GTPL10337', 'AKOS001482470', 'CS-W014428', 'HY-W013712', '4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenoxy]aniline', 'AC-10007', 'DS-10305', 'SY016820', 'DB-002400', 'B1398', 'F10204', 'A872003', 'SR-01000391450', 'SR-01000391450-1', ""4',4'''-(Hexafluoroisopropylidene)bis(4-phenoxyaniline)"", ""4,4'-(Hexafluoroisopropylidene)bis[(4-aminophenoxy)benzene]"", ""4,4'-[4,4'-(Perfluoropropane-2,2-diyl)bis(4,1-phenyleneoxy)]dianiline"", '4,4 inverted exclamation marka-(Hexafluoroisopropylidene)bis(p-phenyleneoxy)dianiline', ""4,4'-(4,4'-(perfluoropropane-2,2-diyl)bis(4,1-phenylene))bis(oxy)dianiline"", ""4,4'-[[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis-benzenamine"", '4-(4-[1-[4-(4-Aminophenoxy)phenyl]-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenoxy)aniline #', 'FT-0609193', ""4,4'-[[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis[benzenamine]"", '4-{4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenoxy}phenylamine', '69563-88-8', 'GI-530159', '69563-88-8']"	518.142897	5.126020000000003	positive	mcebio	pluskal_mce_1D2_E1_id
MBFYNGBMAACLAT-UHFFFAOYSA-N	MBFYNGBMAACLAT	CNc1nc(NC2CCN(Cc3ccc4c(c3C)cc(C#N)n4CC34CC(NC=O)(C3)C4)CC2)c2cc(CC(F)(F)F)sc2n1	CNc1nc(NC2CCN(Cc3ccc4c(c3C)cc(C#N)n4CC34CC(NC=O)(C3)C4)CC2)c2cc(CC(F)(F)F)sc2n1	MI-3454	['MI-3454', '2134169-43-8', 'N-[3-[[2-Cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]formamide', 'SCHEMBL19373174', 'MBFYNGBMAACLAT-UHFFFAOYSA-N', 'AKOS040757322', 'MS-30892', 'CID 130443890', 'HY-136360', 'CS-0128709', 'G17444', '~{N}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]methanamide', 'MI-3454', 'MI-3454', '2134169-43-8']	636.260663	3.880900000000002	positive	mcebio	pluskal_mce_1D2_E1_id
PQMJQYONVLIFOV-UHFFFAOYSA-N	PQMJQYONVLIFOV	CCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2c1ccc(N(C)C)c2	CCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2c1ccc(N(C)C)c2	tetramethylrhodamine ethyl ester(1+)	['tetramethylrhodamine ethyl ester(1+)', '3,6-Bis(dimethylamino)-9-(2-(ethoxycarbonyl)-phenyl)xanthylium', 'CHEBI:78721', '[6-(dimethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium', 'RHODAMINE I', 'CHEMBL2074884', 'SCHEMBL12056734', '3,6-bis(dimethylamino)-9-(2-(ethoxycarbonyl)phenyl)xanthylium', 'NSC796216', 'TMRE, Tetramethylrhodamine ethyl ester', 'NSC-796216', 'Q27147929', '6-(dimethylamino)-9-[2-(ethoxycarbonyl)phenyl]-N,N-dimethyl-3H-xanthen-3-iminium', '3,6-Bis(dimethylamino)-9-[2-(ethoxycarbonyl)phenyl]xanthylium', '116294-02-1', '115532-52-0', 'TMRE', 'Tetramethylrhodamine ethyl ester perchlorate', 'TMRE perchlorate', '3,6-Bis(dimethylamino)-9-(2-(ethoxycarbonyl)phenyl)xanthylium perchlorate', '[6-(dimethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium;perchlorate', 'Xanthylium, 3,6-bis(dimethylamino)-9-[2-(ethoxycarbonyl)phenyl]-, perchlorate (1:1)', 'CHEBI:78720', 'HY-D0985A', 'DTXSID70376365', 'MFCD00467973', 'RB3096', 'AKOS015908527', 'AM62669', 'CS-8104', 'Tetramethylrhodamineethylesterperchlorate', '[6-(dimethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium,perchlorate', 'AC-25823', 'AS-76032', 'FT-0687867', 'A934969', 'J-003301', 'Q27147928', '3,6-bis(dimethylamino)-9-[2-(ethoxycarbonyl)phenyl]-xanthylium perchlorate', '3,6-bis(dimethylamino)-9-[2-(ethoxycarbonyl)phenyl]-10|E?-xanthen-10-ylium perchlorate', 'Tetramethylrhodamine ethyl ester perchlorate, suitable for fluorescence, >=90% (HPCE)', 'Tetramethylrhodamine ethyl ester perchlorateTetramethylrhodamine ethyl ester perchlorate', 'tetramethylrhodamine ethyl ester(1+)', 'TMRE', '115532-52-0']	415.201619	3.7552100000000026	positive	mcebio	pluskal_mce_1D2_E2_id
FGXLEECGXSDIMM-UHFFFAOYSA-N	FGXLEECGXSDIMM	Cc1c(NC(=O)Nc2cc(Cl)c(Cl)cc2)ccc(OCc2nc3ccccc3s2)c1	Cc1c(NC(=O)Nc2cc(Cl)c(Cl)cc2)ccc(OCc2nc3ccccc3s2)c1	diflapolin	"['diflapolin', '724453-98-9', '1-(4-(benzo[d]thiazol-2-ylmethoxy)-2-methylphenyl)-3-(3,4-dichlorophenyl)urea', 'CHEMBL4291038', '1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)urea', 'SCHEMBL20103602', 'GTPL10080', 'BDBM50521293', 'AKOS003658100', 'MS-28370', 'HY-128171', 'CS-0095399', 'E73453', ""N-[4-(benzothiazol-2-ylmethoxy)-2-methylphenyl]-N'-(3,4-dichlorophenyl)urea"", 'diflapolin', 'Diflapolin', '724453-98-9']"	457.041853	5.373050000000003	both	mcebio	pluskal_mce_1D2_E2_id
FTVWIRXFELQLPI-ZDUSSCGKSA-N	FTVWIRXFELQLPI	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c12	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c12	naringenin	"['naringenin', '480-41-1', '(S)-Naringenin', 'salipurpol', 'Salipurol', 'Naringenine', '(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one', 'pelargidanon', '(2S)-Naringenin', 'naringetol', 'Asahina', 'NARIGENIN', ""5,7,4'-Trihydroxyflavanone"", 'NSC 11855', 'CCRIS 5839', '(-)-(2S)-Naringenin', 'C15H12O5', 'UNII-HN5425SBF2', 'NSC 34875', 'HN5425SBF2', 'CHEBI:17846', 'AI3-23355', ""Flavanone, 4',5,7-trihydroxy-"", '(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '(-)-Naringenin', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)-', 'YSO1', 'EINECS 207-550-2', 'NSC-11855', '2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'CHEMBL9352', 'NARINGENIN, (-)-', 'DTXSID1022392', '(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one', '(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone', '(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one', '5,7-dihydroxy-2-(4-hydroxyphenyl)-4h-chroman-4-one', '(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one', '(R,S)-Naringenin', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one', 'BE-14348A', 'NSC-34875', '(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (S)-', '(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one', 'SR-01000721771', '(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one', ""4',5,7-trihydroxyflavan-4-one"", 'Nari', '2uxu', '4deu', 'S-Dihydrogenistein', 'pelargidanon 1602', 'Spectrum_000247', '4eh3', 'NARINGENIN [MI]', 'Spectrum2_000325', 'Spectrum3_000567', 'Spectrum4_000124', 'Spectrum5_001423', 'NARINGENIN [INCI]', ""4',5,7-triOH-Flavone"", ""4',5,7-Trihydroxyflavanon"", 'SCHEMBL20570', 'BSPBio_001954', 'KBioGR_000508', 'KBioSS_000727', 'MLS000574861', 'BIDD:ER0116', 'DivK1c_000118', 'SPECTRUM1500746', 'SPBio_000329', ""4',5, 7-Trihydroxyflavanone"", 'DTXCID302392', 'BDBM23419', 'HMS500F20', 'KBio1_000118', 'KBio2_000727', 'KBio2_003295', 'KBio2_005863', 'KBio3_001454', 'FTVWIRXFELQLPI-ZDUSSCGKSA-N', 'NINDS_000118', ""(2S)-5,7,4'-trihydroxyflavone"", 'AIDS001417', 'HMS2202M06', ""(2S)-4',5,7-trihydroxyflavanone"", 'HY-N0100', 'TNP00287', '(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one', 'CCG-38601', 'LMPK12140001', 'Phytochemistry 8: 127 (1969)', 's2394', 'AKOS016843490', 'CS-6421', 'DB03467', 'FS-4072', 'SDCCGMLS-0066570.P001', ""(2S)-4',5,7-trihydroxyflavan-4-one"", 'IDI1_000118', 'NCGC00016457-01', 'NCGC00016457-02', 'NCGC00016457-03', 'NCGC00017346-01', 'NCGC00163598-01', '1ST40170', 'AC-33954', 'CAS-480-41-1', ""Flavanone, 4',5,7-trihydroxy- (8CI)"", 'SMR000156272', 'FT-0617134', 'NS00068233', 'SW219329-1', 'C00509', 'EN300-303163', 'A827427', 'Q418374', 'Q-100666', 'SR-01000721771-3', 'SR-01000721771-4', 'BRD-K08832567-001-02-4', 'BRD-K08832567-001-06-5', '2,3-Dihydro-5,6-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)-', '13308-00-4', 'D02ABO', 'naringenin', 'Naringenin', '480-41-1']"	272.068473	0.5508399999999998	negative	mcebio	pluskal_mce_1D2_E2_id
VOXZDWNPVJITMN-ZBRFXRBCSA-N	VOXZDWNPVJITMN	CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2O	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1CC[C@@H]2O	estradiol	['estradiol', 'beta-Estradiol', '17beta-Estradiol', '50-28-2', 'Oestradiol', 'Dihydrofolliculin', 'Estrace', 'Vivelle', 'progynon', 'Diogynets', 'Ovocyclin', 'Aquadiol', 'Climara', 'Diogyn', 'Vagifem', 'Dihydrotheelin', 'Dihydroxyestrin', 'Dimenformon', 'Divigel', 'Estraderm', 'Gynergon', 'Gynoestryl', 'Oestroglandol', 'Aerodiol', 'Corpagen', 'Estraldine', 'Estrogel', 'Estrovite', 'Femestral', 'Follicyclin', 'Ginosedol', 'Macrodiol', 'Oestergon', 'Ovahormon', 'Ovasterol', 'Ovastevol', 'Perlatanol', 'Primofol', 'Profoliol', 'Altrad', 'Bardiol', 'Evorel', 'Femogen', 'Lamdiol', 'Syndiol', 'Dihydromenformon', 'estradiol-17beta', 'cis-Estradiol', 'Estraderm TTS', 'Estroclim', 'Trocosone', 'Estring', 'Innofem', 'Menorest', 'Nordicol', 'Zumenon', 'Alora', 'Systen', '17beta-Oestradiol', 'D-Oestradiol', 'D-Estradiol', 'Progynon DH', 'Climaderm', 'Compudose', 'Dermestril', 'Estrasorb', 'Fempatch', 'Gynodiol', 'Ovocycline', 'Ovocylin', 'Encore', 'Esclim', 'Menest', 'Oesclim', 'Dihydroxyoestrin', 'SK-Estrogens', 'Progynon-DH', 'Elestrin', 'Gynestrel', 'Microdiol', 'Oestrogynal', 'Ovociclina', 'Tradelia', 'Estroclim 50', 'Evamist', 'Macrol', 'Zerella', 'Oestradiol R', 'Estring vaginal ring', 'Trial SAT', 'Theelin, dihydro-', 'Estradot', 'Menostar', 'Oestrogel', 'Compudose 200', 'Compudose 365', '17 beta-Estradiol', 'Profoliol B', 'VIVELLE-DOT', 'Estradiol-17-beta', 'Estradiolum', 'Estrogen', 'Gelestra', '3,17-Epidihydroxyestratriene', 'Zesteem', 'Dihydroxyesterin', 'cis-Oestradiol', 'Estraderm TTS 50', 'Estrogens, esterified', 'NSC-9895', '17.beta.-Estradiol', '17b-Oestradiol', 'Epiestriol 50', '17beta oestradiol', 'Estra-1,3,5(10)-triene-3,17beta-diol', 'Estradiol Anhydrous', '17-beta-estradiol', 'Estradiol-17 beta', 'Amnestrogen', 'Elestrim', 'Femanest', 'Minivelle', '(17beta)-Estra-1,3,5(10)-triene-3,17-diol', 'B-Estradiol', '3,17-Epidihydroxyoestratriene', 'Sandrena 1', '17b-Estradiol', 'Estraderm (TN)', '[3H]-estradiol', '17|A-estradiol', '17|A-Oestradiol', 'Estrogel (TN)', 'Climara (TN)', 'Divigel (TN)', 'Estrace (TN)', 'Estring (TN)', 'Innofem (TN)', 'Vagifem (TN)', 'Vivelle (TN)', '17.beta.-Oestradiol', '(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', 'CHEBI:16469', '3,17.beta.-Estradiol', '.beta.-Estradiol', '.beta.-Oestradiol', '[3H]]estradiol', 'NSC-20293', 'Estradiol 17-beta', '17-beta-oestradiol', 'IMVEXXY', '(17beta)-estra-1(10),2,4-triene-3,17-diol', 'Estradiol (Standard)', 'Estradiol, .beta.-', 'Estradiol-17.beta.', 'Estra-1,3,5(10)-triene-3,17-diol (17beta)-', 'Oestradiol-17.beta.', '17-.beta.-oestradiol', '4TI98Z838E', 'Oestra-1,3,5(10)-triene-3,17beta-diol', 'Estrasorb (TN)', '17.beta.-OH-estradiol', '17.beta.-OH-oestradiol', '17beta estradiol (E2)', 'Extrasorb', '17beta-Estra-1,3,5(10)-triene-3,17-diol', 'Estreva', 'Estrifam', 'Femtran', 'Ginedisc', 'WC3011', 'C18H24O2', 'CHEMBL135', 'GynPolar', 'Sandrena Gel', 'D-3,17.beta.-Estradiol', 'WC-3011', 'D-3,17.beta.-Oestradiol', 'Sisare Gel', 'Estra-1,3,5(10)-triene-3,17-diol, (17beta)-', 'Estrofem 2', 'MLS000069494', '3,17b-Dihydroxyestra-1,3,5(10)-triene', '(+)-3,17.beta.-Estradiol', '141290-02-0', 'Oestradiolum', 'DTXSID0020573', 'Estradiol valerate metabolite e2', 'BIJUVA COMPONENT ESTRADIOL', 'NSC9895', 'ANGELIQ COMPONENT ESTRADIOL', 'Climara Forte', 'ORIAHNN COMPONENT ESTRADIOL', 'PREFEST COMPONENT ESTRADIOL', 'Oestradiol Berco', 'Estraderm MX', 'ACTIVELLA COMPONENT ESTRADIOL', 'ESTRADIOL COMPONENT OF BIJUVA', '1,3,5-Estratriene-3,17beta-diol', 'COMBIPATCH COMPONENT ESTRADIOL', '[3H]E2', 'ESTRADIOL COMPONENT OF ANGELIQ', 'ESTRADIOL COMPONENT OF ORIAHNN', 'ESTRADIOL COMPONENT OF PREFEST', 'CLIMARA PRO COMPONENT ESTRADIOL', 'Oestradiol-17beta', 'Estrapak 50', '(8R,9S,13S,14S,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'ESTRADIOL COMPONENT OF ACTIVELLA', 'ESTRADIOL COMPONENT OF COMBIPATCH', 'Estradiolum [INN]', 'Estradiolo [DCIT]', 'NCGC00091544-04', 'Oestradiol-17-beta', 'Estrodiolum', 'ESTRADIOL COMPONENT OF CLIMARA PRO', 'Estradiolo', 'Femestrol', 'SMR000059126', 'Estradiol-3,17beta', '17-beta-OH-estradiol', '3,17-beta-Estradiol', '3,17beta-Dihydroxy-1,3,5(10)-estratriene', '3,17beta-Dihydroxyestra-1,3,5(10)-triene', '3,17-beta-Oestradiol', 'D-3,17beta-Estradiol', 'ESTRADIOL (USP-RS)', 'ESTRADIOL [USP-RS]', '3,17.beta.-Dihydroxyestra-1,3,5(10)-triene', 'E(sub 2)', 'Methyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate.', 'Benzogynestry', 'Estropause', 'Estasorb', '(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol', '[2,4,6,7-3H]-E2', 'E 2', 'E2', 'DTXCID80573', 'ESTRADIOL (USP MONOGRAPH)', 'ESTRADIOL [USP MONOGRAPH]', 'Destradiol', 'ESTRADIOL IMPURITY A (IP)', 'ESTRADIOL IMPURITY A [IP]', 'Yuvvexy', 'Zesteen', '.alpha.-Estradiol', '17-beta-OH-oestradiol', '17?-Estradiol', 'D-3,17beta-Oestradiol', 'D-3,17-beta-Estradiol', 'Estrodiolum [INN-Latin]', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-', 'D-3,17-beta-Oestradiol', 'Activella (Salt/Mix)', 'Combipatch (Salt/Mix)', 'CCRIS 280', 'component of Menrium', 'Estradiol-17 alpha', 'Climara Pro (Salt/Mix)', '3,17beta-Estradiol', '3,17-.beta.-Oestradiol', 'Estraderm TTS 100', 'HSDB 3589', '3,3,5(10)-triene', 'SR-01000075866', '17-.BETA.-Estradiol', 'EINECS 200-023-8', '1,3,5-Estratriene-3,17-beta-diol', 'oestrodiol', 'Estradiol [USP:INN:BAN]', '3,17beta-Dihydroxyestra-1,3,5-triene', '3,17beta-Dihydroxyoestra-1,3,5-triene', 'Yuvafem', 'delta-Estradiol', 'dihydro-Theelin', 'dl-estradiol', '3,17-beta-Dihydroxyoestra-1,3,5-triene', 'NSC20293', 'UNII-4TI98Z838E', 'beta -estradiol', 'delta-Oestradiol', 'Estradiol pellet', 'Estradiol,', 'TX-004HR', 'MFCD00003693', 'Vivelle Dot', 'Estra-1,3,5(10)-triene-3,17-beta-diol', 'Estradiol Vaginal', 'Estrogel HBF', 'Oestra-1,3,5(10)-triene-3,17-beta-diol', '1jgl', '1lhu', '1qkt', '1qku', '3,17-beta-Dihydroxyestra-1,3,5(10)-triene', '[3H]estradiol', '1,3,5-Estratriene-3,17.beta.-diol', '3,17-beta-Dihydroxy-1,3,5(10)-oestratriene', 'CAS-50-28-2', '17-beta-Estra-1,3,5(10)-triene-3,17-diol', '17beta-Oestra-1,3,5(10)-triene-3,17-diol', '.alpha.-Oestradiol', '17-beta-Oestra-1,3,5(10)-triene-3,17-diol', 'Estra-1,3,5(10)-triene-3,17-diol', 'Estradiol1557', 'Prestwick_207', '3,17b-Estradiol', 'Bio-E-Gel', 'Fem7', '[3H]-Estrogen', '3,17.beta.-Dihydroxyestra-1,3,5-triene', '3,17.beta.-Dihydroxyoestra-1,3,5-triene', 'CMC_11154', 'Therapeutic Estradiol', 'DOTTI', 'LYLLANA', 'Estra-25', 'Estra-50', '1,3,5,(10)-Estratrien-3,17.beta.-diol', 'SL-1100', 'Beta-estradiol (E2)', 'Estra-1,3,5(10)-triene-3,17.beta.-diol', 'Oestra-1,3,5(10)-triene-3,17.beta.-diol', 'Estradiol Gel 0.1%', 'Estradiol Vaginal Cream', '2j7x', '3,17.beta.-Dihydroxy-1,3,5(10)-estratriene', '3,17.beta.-Dihydroxy-1,3,5(10)-oestratriene', '3,3,5-triene', '[3H]17beta-estradiol', 'ESTROGEN PHENOLIC', 'ESTRADIOL [INN]', 'ESTRADIOL [JAN]', '17.beta.-Estra-1,3,5(10)-triene-3,17-diol', 'ESTRADIOL [MI]', 'ESTRADIOL [HSDB]', 'ESTRADIOL [INCI]', '17.beta.-Oestra-1,3,5(10)-triene-3,17-diol', 'Opera_ID_1688', 'Prestwick0_000441', 'Prestwick1_000441', 'Prestwick2_000441', 'Prestwick3_000441', 'Spectrum5_002055', '17beta-estradiol (E2)', 'ESTRADIOL [VANDF]', 'alpha-estradiol (obsolete)', 'beta-Estradiol, >=98%', 'bmse000642', 'Epitope ID:136018', '(+)-3,17b-Estradiol', 'E 8875', 'EC 200-023-8', 'ESTRADIOL [WHO-DD]', 'SCHEMBL8049', 'Estradiol Transdermal System', '(+)-3,17beta-Estradiol', 'Estradiol (JAN/USP/INN)', 'Tritiated estradiol-17-beta', 'BIDD:PXR0065', 'Lopac0_000503', 'S-21400', 'BSPBio_000482', 'BSPBio_001065', 'KBioGR_000405', 'KBioGR_002269', 'KBioSS_000405', 'KBioSS_002270', 'MLS000758312', 'MLS001076331', 'MLS001424022', 'BIDD:ER0125', 'SPBio_002421', 'ESTRADIOL [GREEN BOOK]', 'BPBio1_000532', 'GTPL1012', 'GTPL1013', 'ESTRADIOL [ORANGE BOOK]', 'ESTRADIOL VAGINAL INSERTS', 'NIOSH/KG7030000', 'BDBM17292', 'HY-B0141R', 'KBio2_000405', 'KBio2_002269', 'KBio2_002973', 'KBio2_004837', 'KBio2_005541', 'KBio2_007405', 'KBio3_000769', 'KBio3_000770', 'KBio3_002749', '1a52', '1g50', '2d06', 'cMAP_000005', 'Bio1_000403', 'Bio1_000892', 'Bio1_001381', 'Bio2_000363', 'Bio2_000843', 'HMS1362E07', 'HMS1569I04', 'HMS1792E07', 'HMS1990E07', 'HMS2051C17', 'HMS2090E18', 'HMS2096I04', 'HMS2236H04', 'HMS3261F07', 'HMS3403E07', 'HMS3713I04', 'HMS3884A08', 'beta-Estradiol, analytical standard', '(8S,9S,13S,14S,17S)-13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', '17916-67-5', 'BCP08579', 'ESTRADIOL 17-BETA [VANDF]', 'HY-B0141', 'Tox21_111148', 'Tox21_202057', 'Tox21_300288', 'Tox21_500503', '1,5-Estratriene-3,17.beta.-diol', 'HB2494', 'LMST02010001', 's1709', 'Estradiol-17-beta-6,7-(sup 3)H', '[2,4,6,7-3H]-17beta-estradiol', 'AKOS015896570', 'CCG-100808', 'CS-1938', 'DB00783', 'LP00503', 'NC00058', 'SDCCGSBI-0050487.P002', 'IDI1_002118', 'SMP1_000121', 'NCGC00091544-00', 'NCGC00091544-01', 'NCGC00091544-02', 'NCGC00091544-05', 'NCGC00091544-06', 'NCGC00091544-07', 'NCGC00091544-09', 'NCGC00091544-10', 'NCGC00091544-11', 'NCGC00091544-12', 'NCGC00091544-13', 'NCGC00091544-14', 'NCGC00091544-15', 'NCGC00091544-16', 'NCGC00091544-18', 'NCGC00091544-27', 'NCGC00179321-01', 'NCGC00179321-02', 'NCGC00254177-01', 'NCGC00259606-01', 'NCGC00261188-01', '17-E', 'AC-22346', 'AS-13729', 'CPD000059126', 'Estra-1,3,5(10)-triene-3,17b-diol', 'Oestra-1,3,5(10)-triene-3,17b-diol', 'WLN: L E5 B666TTT&J E1 FQ OQ', '17 beta-Estradiol, 1mg/ml in Acetonitrile', 'DB-246618', 'Estra-1,5(10)-triene-3,17.beta.-diol', 'Estradiol, meets USP testing specifications', '3,17beta-dihydroxyestra-1,3,5(10)-trien', 'CS-0694760', 'EU-0100503', 'KG70300000', 'NS00008517', 'NS00115904', 'Oestra-1,5(10)-triene-3,17.beta.-diol', 'C00951', 'D00105', 'EN300-119518', '(17b)-Estra-1,3,5(10)-triene-3,17-diol', '13b-Methyl-1,3,5(10)-gonatriene-3,17b-ol', '17.beta.-Estra-1,5(10)-triene-3,17-diol', '17.beta.-Oestra-1,5(10)-triene-3,17-diol', 'ETHINYLESTRADIOL IMPURITY D [EP IMPURITY]', '17-beta-Estradiol 100 microg/mL in Acetonitrile', 'Q422416', 'SR-01000721892', '13beta-Methyl-1,3,5(10)-gonatriene-3,17beta-ol', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-', 'ESTRADIOL BENZOATE IMPURITY A [EP IMPURITY]', 'ESTRADIOL VALERATE IMPURITY A [EP IMPURITY]', 'Q-201503', 'SR-01000075866-1', 'SR-01000075866-4', 'SR-01000721892-3', 'BRD-K18910433-001-04-4', 'BRD-K18910433-001-43-2', 'estra-1(10),2,4-triene-3,17-diol, (17beta)-', 'Estra-1,5(10)-triene-3,17-diol, (17.beta.)-', 'Z1521553843', 'B8B5AEF5-4957-49EB-A14F-444A8212C482', 'beta-Estradiol, BioReagent, powder, suitable for cell culture', 'Estradiol, United States Pharmacopeia (USP) Reference Standard', '13.BETA.-METHYL-1,3,5(10)-GONATRIENE-3,17.BETA.-OL', 'beta-Estradiol, powder, gamma-irradiated, suitable for cell culture', 'Estra-1,3,5(10)-triene-3,17-diol, (6,7-(sup 3)H,17-beta)-', '(9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-3,17-diol', 'Estradiol, Pharmaceutical Secondary Standard; Certified Reference Material', '(13S,17S)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-beta-diol', '(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-2,4,6-triene-5,14-diol', '(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol', 'ESTRADIOL HEMIHYDRATE', '17 ?-Estradiol', '(17?)-Estra-1,3,5(10)-triene-3,17-diol', '17-decahydrocyclopenta[a]phenanthrene-3,17-diol', 'β-Estradiol; E2; 17β-Estradiol; 17β-Oestradiol', 'estradiol', 'Estradiol', '50-28-2']	272.17763	3.037370000000001	missing	mcebio	pluskal_mce_1D2_E2_id
QAQJMLQRFWZOBN-LAUBAEHRSA-N	QAQJMLQRFWZOBN	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O	CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O	ASCORBYL PALMITATE	['ASCORBYL PALMITATE', '137-66-6', 'L-Ascorbyl 6-palmitate', 'L-Ascorbic acid 6-palmitate', 'Ascorbyl monopalmitate', 'L-Ascorbic acid, 6-hexadecanoate', '6-O-Palmitoyl-L-ascorbic acid', '6-O-Palmitoylascorbic acid', '(S)-2-((R)-3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl palmitate', 'L-Ascorbyl palmitate', 'Ascorbic palmitate', 'Cetyl ascorbate', 'L-Ascorbic acid 6-hexadecanoate', 'Ins no.304', 'Ascorbyl palmitate [NF]', 'Ins-304', 'QN83US2B0N', 'DTXSID3041611', 'Ascorboyl palmitate', 'Ascorbylpalmitic acid', 'MFCD00005377', 'Ascorbyl 6-palmitate', 'NSC-402451', 'E304', 'Ascorbyl palmitate (NF)', 'E-304', 'Ascorbic acid 6-palmitate', '6-Palmitoyl-L-ascorbic acid', 'DTXCID1021611', 'NSC 402451', 'C22H38O7', 'CAS-137-66-6', '6-O-Palmitoyl ascorbate', 'Ascorbyl palmitate (VAN)', 'UNII-QN83US2B0N', 'Ascorbyl 6-hexadecanoate, L-', 'CCRIS 3930', 'HSDB 418', 'Ascorbic acid palmitate (ester)', 'NCGC00161605-01', 'Ascorbyl palmitate; (2S)-2-[(2R)-3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl hexadecanoate', 'L-Ascorbyl 6-pal', 'EINECS 205-305-4', 'Grindox 562', 'BRN 0096552', 'SCHEMBL15363', '5-18-05-00031 (Beilstein Handbook Reference)', 'CHEMBL220190', 'ASCORBYL PALMITATE [II]', 'ASCORBYL PALMITATE [FCC]', 'SCHEMBL17817668', 'ASCORBYL PALMITATE [HSDB]', 'ASCORBYL PALMITATE [INCI]', 'CHEBI:140768', 'ASCORBYL PALMITATE [VANDF]', 'ASCORBYL PALMITATE [MART.]', 'ASCORBYL PALMITATE [USP-RS]', 'ASCORBYL PALMITATE [WHO-DD]', 'HY-B0987', 'Tox21_113637', 'Tox21_301926', 'BDBM50451094', 's2532', 'AKOS015895292', 'CCG-207947', 'CS-4478', 'ASCORBYL PALMITATE [EP MONOGRAPH]', 'NCGC00255543-01', 'AS-12990', 'A0540', 'NS00005460', 'SW220267-1', 'D02412', 'D88276', 'A807294', 'Q424521', '6-O-Palmitoyl-L-ascorbic acid, BioXtra, >=99.0% (RT)', 'Ascorbic acid 6-palmitate, meets USP testing specifications', '6-O-Palmitoyl-L-ascorbic acid, analytical reference material', '6-O-Palmitoyl-L-ascorbic acid, Vetec(TM) reagent grade, 95%', 'Ascorbyl palmitate, European Pharmacopoeia (EP) Reference Standard', 'Ascorbyl palmitate, United States Pharmacopeia (USP) Reference Standard', '[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate', '[(2S)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furyl]-2-hydroxy-ethyl] hexadecanoate', 'Ascorbyl Palmitate, Pharmaceutical Secondary Standard; Certified Reference Material', 'E 304', '3,4-Dihydroxy-5beta-[(S)-2-(hexadecanoyloxy)-1-hydroxyethyl]furan-2(5H)-one', 'L-Ascorbic acid 6-hexadecanoate; 6-O-Palmitoyl-L-ascorbic acid', 'ASCORBYL PALMITATE', 'Ascorbyl palmitate', '137-66-6']	414.261754	4.624800000000002	missing	mcebio	pluskal_mce_1D2_E2_id
NXCSEAQOKPSNJV-UHFFFAOYSA-N	NXCSEAQOKPSNJV	Cc1c(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)ccc(Cl)c1	Cc1c(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)ccc(Cl)c1	1438071-12-5	['1438071-12-5', 'GSK2945', 'CHEMBL2381196', 'N-[(4-chloro-2-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine', '2-Thiophenemethanamine, N-[(4-chloro-2-methylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-nitro-', 'DTXSID001118925', 'BDBM50434026', 'AKOS040733319', 'SB19174', 'HY-117147', 'CS-0064004', '[(4-chloro-2-methylphenyl)methyl][(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amine', 'N-[(4-Chloro-2-methylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-nitro-2-thiophenemethanamine', 'GSK2945 (hydrochloride)', 'HY-117147A', 'MS-28362', 'CS-0107055', 'GSK2945 hydrochloride (1438071-12-5 free base)', '1438071-12-5', 'GSK2945 (hydrochloride)', None]	420.046604	5.874470000000004	positive	mcebio	pluskal_mce_1D2_E2_id
AODPIQQILQLWGS-FDSHTENPSA-N	AODPIQQILQLWGS	CC12CCC(O)CC1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	Allotetrahydrocortisol	"['Allotetrahydrocortisol', '302-91-0', '5a-tetrahydrocortisol', 'ATHF', ""Kendall's compound C"", ""Reichstein's substance C"", 'Tetrahydroallocortisol', ""Wintersteiner's compound D"", 'Allotetrahydrocompound F', '5alpha-Tetrahydrocortisol', 'alpha-THF', '3alpha,5alpha-Tetrahydrocortisol', 'Allocortisol, tetrahydro-', 'Cortisol, allotetrahydro-', 'Compound F, allotetrahydro-', 'allo-3alpha-Tetrahydrocortisol', 'Allo-Tetrahydrocortisol', 'Allopregnane-3alpha,11beta,17alpha,21-tetrol-20-one', 'Allo-3alpha-tetrahydro cortisol', '2-hydroxy-1-[(3R,5S,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone', 'A30U7U312E', 'NSC-86469', '3.alpha.,5.alpha.-Tetrahydrocortisol', 'Allo-3a-tetrahydro Cortisol', 'UNII-A30U7U312E', '3,11,17,21-Tetrahydroxypregnan-20-one', 'EINECS 206-131-1', '.alpha.-THF', 'NSC 86469', 'a-THF', 'allotetrahydro-Cortisol', 'tetrahydro-Allocortisol', '3a-Allotetrahydrocortisol', 'allotetrahydro-Compound f', '3a,5a-Tetrahydrocortisol', 'Allo-3a-tetrahydrocortisol', '5.alpha.-Tetrahydrocortisol', 'Allo-3?-tetrahydro Cortisol', 'Allo-3|A-tetrahydro Cortisol', 'SCHEMBL5609666', 'allo-3.alpha.-Tetrahydrocortisol', 'CHEBI:89627', 'DTXSID80861575', '3alpha, 5alpha-Tetrahydrocortisol', 'AODPIQQILQLWGS-FDSHTENPSA-N', 'NSC86469', '3-alpha,11-beta,17-alpha,21-Tetrahydroxy-5-alpha-pregnan-20-one', 'LMST02030200', 'AKOS040740675', 'Pregnan-20-one, 3,11,17,21-tetrahydroxy-, (3alpha,5alpha,11beta)-', '3.ALPHA.-ALLOTETRAHYDROCORTISOL', 'Allopregnane-3a,11b,21-tetrol-20-one', 'PD126220', 'DB-228096', 'HY-113215', 'CS-0059329', '5a-Pregnane-3a,11b,17a,21-tetrol-20-one', 'Allopregnane-3a,11b,17a,21-tetrol-20-one', '5a-Pregnane-3a,11b,17a,21-tetraol-20-one', '3a,11b,17,21-Tetrahydroxy-5a-pregnan-20-one', '3a,11b,17a,21-Tetrahydroxy-5a-pregnan-20-one', 'Allopregnane-3.alpha.,17.alpha.,21-tetrol-20-one', 'Q27161825', '5.alpha.-Pregnan-20-one,11.beta.,17,21-tetrahydroxy-', '17-(1-KETO-2-HYDROXYETHYL)ANDROSTANE-3,11,17-TRIOL', '5alpha-Pregnan-20-one, 3alpha,11beta,17,21-tetrahydroxy-', 'Allopregnane-3.alpha.,11.beta.,17.alpha.,21-tetrol-20-one', '3.ALPHA.,11.BETA.,17,21-TETRAHYDROXY-20-OXO-5.ALPHA.-PREGNANE', '3.ALPHA.,11.BETA.,17,21-TETRAHYDROXY-5.ALPHA.-PREGNAN-20-ONE', 'ALLOPREGNANE-3.ALPHA.,11.BETA.,17.ALPHA.,21-TETROL-20-ONE [MI]', 'Pregnan-20-one,11,17,21-tetrahydroxy-, (3.alpha.,5.alpha.,11.beta.)-', '(3.ALPHA.,5.ALPHA.,11.BETA.)-3,11,17,21-TETRAHYDROXYPREGNAN-20-ONE', 'Pregnan-20-one, 3,11,17,21-tetrahydroxy-, (3.alpha.,5.alpha.,11.beta.)-', '2-hydroxy-1-((3R,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone', 'Allotetrahydrocortisol', 'Allotetrahydrocortisol', '302-91-0']"	366.240624	1.6532999999999998	negative	mcebio	pluskal_mce_1D2_E2_id
IYRMWMYZSQPJKC-UHFFFAOYSA-N	IYRMWMYZSQPJKC	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	kaempferol	"['kaempferol', '520-18-3', 'Kaempherol', 'Robigenin', 'Populnetin', 'Rhamnolutein', 'Trifolitin', 'Kempferol', 'Swartziol', ""3,4',5,7-Tetrahydroxyflavone"", 'Pelargidenolon', 'Rhamnolutin', 'Indigo Yellow', 'Kampherol', 'Campherol', 'Kampferol', 'Nimbecetin', '3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', 'Kaemferol', ""5,7,4'-Trihydroxyflavonol"", 'Pelargidenolon 1497', '3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'C.I. 75640', '3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one', 'Pelargidenon', 'Kampcetin', 'CCRIS 41', '4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-', ""Flavone, 3,4',5,7-tetrahydroxy-"", 'NSC 407289', 'NSC 656277', 'EINECS 208-287-6', 'Kempferol;Robigenin', 'NSC-407289', 'NSC-656277', 'UNII-731P2LE49E', 'BRN 0304401', ""3,5,7,4'-Tetrahydroxyflavone"", 'DTXSID7020768', 'CHEBI:28499', 'AI3-36096', 'HSDB 7703', '731P2LE49E', ""3'-DEOXYQUERCETIN"", 'MFCD00016938', 'CHEMBL150', 'DTXCID30768', '5-18-05-00251 (Beilstein Handbook Reference)', 'NSC656277', 'CAS-520-18-3', 'CI 75640', 'KAEMPFEROL (IARC)', 'KAEMPFEROL [IARC]', 'SMR000112585', '4det', 'Kaempferol,(S)', 'KAEMPFEROL [MI]', ""5,4'-Trihydroxyflavonol"", 'Prestwick0_001098', 'Prestwick1_001098', 'Prestwick2_001098', 'Prestwick3_001098', 'KAEMPFEROL [HSDB]', 'KAEMPFEROL [INCI]', '3,5,7-Tetrahydroxyflavone', 'KAEMPFEROL [USP-RS]', 'BIDD:PXR0073', 'Oprea1_650954', 'SCHEMBL18817', 'BSPBio_001176', 'MLS000697730', 'MLS001055391', 'MLS001074884', 'MLS006010737', 'BIDD:ER0134', 'SPBio_003058', 'Kaempferol, analytical standard', 'BDBM7462', 'BPBio1_001294', 'MEGxp0_001283', ""Flavone,4',5,7-tetrahydroxy-"", 'ACon1_001867', 'cid_5280863', 'GTPL11052', 'CHEBI: 28499', 'HMS1571K18', 'HMS2098K18', 'HMS2267I09', 'HMS3414C03', 'HMS3656M03', 'HMS3678C03', 'HMS3884B13', '4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-(4-hydroxyphenyl)-', 'Kaempferol, >=97.0% (HPLC)', 'TNP00039', 'Tox21_201165', 'Tox21_303363', 'AC-544', 'HSCI1_000027', 'LMPK12110003', 'NSC407289', 's2314', 'AKOS015895240', 'Kaempferol, >=90% (HPLC), powder', 'CCG-202823', 'CS-1273', 'DB01852', 'GS-3570', 'NCGC00016480-01', 'NCGC00016480-02', 'NCGC00016480-03', 'NCGC00016480-04', 'NCGC00016480-05', 'NCGC00016480-06', 'NCGC00016480-07', 'NCGC00016480-08', 'NCGC00016480-09', 'NCGC00091036-01', 'NCGC00091036-02', 'NCGC00164322-01', 'NCGC00179275-01', 'NCGC00179275-02', 'NCGC00257464-01', 'NCGC00258717-01', 'BP-25390', 'HY-14590', 'KAEMPFEROL (CONSTITUENT OF GINKGO)', 'Kaempferol 100 microg/mL in Acetonitrile', 'SY023424', 'AB00514046', 'K0018', 'NS00001605', 'SW197199-2', ""3,4',5,7-tetrahydroxy-Flavone (7CI,8CI)"", 'C05903', 'EN300-205764', 'H10428', 'S00111', ""Flavone, 3,4',5,7-tetrahydroxy- (7CI,8CI)"", 'KAEMPFEROL (CONSTITUENT OF GINKGO) [DSC]', 'A828886', 'Q393336', 'SR-01000765646', 'Kaempferol, primary pharmaceutical reference standard', 'Q-100584', 'SR-01000765646-3', '3,5,7-trihydroxy-2-(4-hydroxyphenyl)-chromen-4-one', 'BRD-K12807006-001-05-2', 'BRD-K12807006-001-10-2', 'Z57183373', '2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl)chromen-4-one', '3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one??', 'A91A6666-86C8-4B33-B3EF-F74CD3CD7F47', '3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one', '3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one #', '4H-1-Benzopyran-4-one,5,7-trihydroxy-2-(4-hydroxyphenyl)-', 'Kaempferol, United States Pharmacopeia (USP) Reference Standard', '4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)- (9CI)', ""3,4',5,7-Tetrahydroxyflavone, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one"", ""4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol"", 'FT-0614420', 'Kempferol; Robigenin', 'kaempferol', 'Kaempferol', '520-18-3']"	286.047738	0.5242099999999998	missing	mcebio	pluskal_mce_1D2_E2_id
RGGFUBMUOVFZEF-CQPAABLISA-N	RGGFUBMUOVFZEF	Cc1csc(=NC2CCCCC2)n1N=Cc1c(O)c(O)c(O)cc1	Cc1csc(=NC2CCCCC2)n1/N=C/c1c(O)c(O)c(O)cc1	mim1	['mim1', '509102-00-5', '1,2,3-Benzenetriol, 4-[[[2-(cyclohexyliMino)-4-', '4-((E)-(((E)-2-(Cyclohexylimino)-4-methylthiazol-3(2h)-yl)imino)methyl)benzene-1,2,3-triol', 'CHEMBL3265288', '4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol', 'SCHEMBL14680218', 'SCHEMBL15266339', 'SCHEMBL15266342', 'HMS1752D04', '4-[(E)-{[(2E)-2-(cyclohexylimino)-4-methyl-2,3-dihydro-1,3-thiazol-3-yl]imino}methyl]benzene-1,2,3-triol', 'BDBM50013890', 'AKOS024458334', 'AKOS030526827', 'AKOS040733739', 'CS-3227', 'AS-16465', 'HY-16695', 'EN300-117307', 'A899734', 'SR-01000043908', 'SR-01000043908-1', 'Z56920485', '4-[[[2-(Cyclohexylimino)-4-methyl-3(2H)-thiazolyl]imino]methyl]-1,2,3-benzenetriol', '4-({[2-(cyclohexylimino)-4-methyl-2,3-dihydro-1,3-thiazol-3-yl]imino}methyl)benzene-1,2,3-triol', 'A16315', 'Inhibitor of Mcl-1', 'mim1', 'MIM1', '509102-00-5']	347.130363	2.493660000000001	missing	mcebio	pluskal_mce_1D2_E2_id
FDGQSTZJBFJUBT-UHFFFAOYSA-N	FDGQSTZJBFJUBT	O=c1nc[nH]c2c1[nH]cn2	O=c1nc[nH]c2c1[nH]cn2	68-94-0	"['68-94-0', 'Hypoxanthine', '6-Hydroxypurine', '9H-Purin-6-ol', '7H-Purin-6-ol', 'Sarkin', 'Sarcine', '3H-Purin-6-ol', '6-Oxopurine', 'Purin-6(1H)-one', 'Purin-6-ol', '1,7-Dihydro-6H-purin-6-one', 'Sarkine', 'Hypoxanthine enol', '6(1H)-Purinone', '9H-Purin-6(1H)-one', 'Purin-6(3H)-one', '6-Hydroxy-1H-purine', '6H-Purin-6-one, 1,7-dihydro-', '1h-purin-6-ol', 'Purine-6-ol', '3,7-dihydropurin-6-one', '146469-94-5', '1H-Purin-6-ol (9CI)', '95121-06-5', '1,9-dihydro-6H-purin-6-one', '9H-Purin-6-ol (VAN)', '146469-95-6', '51953-04-9', '6H-Purin-6-one, 1,9-dihydro-', '146445-70-7', 'MFCD00005725', 'NSC 14665', '6,7-dihydro-3H-purin-6-one', 'HX', 'CHEBI:17368', '6H-Purin-6-one, 3,7-dihydro- (9CI)', 'AI3-52242', '1,9-dihydropurin-6-one', 'DIDANOSINE IMPURITY A', 'CHEMBL1427', '1,7-dihydropurin-6-one', 'DTXSID8045983', '1,7-Dihydro-6H-purine-6-one', '2TN51YD919', 'NSC-14665', 'NCGC00095622-01', '1246820-04-1', '1,7-Dihydro-6H-purin-6-one (Hypoxanthine)', 'Discontinued. See H998503 or H998504', 'DTXCID6025983', '244769-71-9', 'CAS-68-94-0', 'Hypoxanthine (VAN)', 'purin-6(1H)-on', 'EINECS 200-697-3', 'UNII-2TN51YD919', '3h-hypoxanthine', '6-hydroxypurin', '1vfn', '3nrz', 'Hypoxanthine,(S)', 'Sarcine;Purin-6-ol', '1H,7H-Hypoxanthine', 'NSC 129419', '4-Hydroxy-1H-purine', 'Spectrum_001417', '1a9q', '7H-Purin-6-ol #', 'SpecPlus_000461', 'Spectrum2_001907', 'Spectrum3_001352', 'Spectrum4_001742', 'Spectrum5_000564', 'HYPOXANTHINE [MI]', 'bmse000094', 'Epitope ID:167471', '1,9-Dihydro-purin-6-one', 'Hypoxanthine, >=99.0%', 'SCHEMBL25381', 'BSPBio_003163', 'KBioGR_002184', 'KBioSS_001897', 'SPECTRUM310023', 'Hypoxanthine (VAN) (8CI)', 'DivK1c_006557', 'HYPOXANTHINE [WHO-DD]', 'Mercaptopurine impurity A CRS', 'SPBio_001874', 'GTPL4555', 'SCHEMBL1867923', 'SCHEMBL17276814', 'BDBM82018', 'FDGQSTZJBFJUBT-UHFFFAOYSA-', 'KBio1_001501', 'KBio2_001897', 'KBio2_004465', 'KBio2_007033', 'KBio3_002383', 'CAS_790', 'NSC_790', 'BCP22929', 'HY-N0091', 'NSC14665', 'Tox21_111511', 'CCG-38478', 'PDSP1_000299', 'PDSP2_000297', 's2424', 'STK804424', 'AKOS000267572', 'AKOS005221762', 'AKOS009159101', 'AKOS015888571', 'AKOS022168213', 'Tox21_111511_1', '6-Hydroxypurine; Purin-6-ol; Sarcine', 'DB04076', 'PS-3167', 'SDCCGMLS-0065594.P001', 'SDCCGMLS-0065594.P002', 'NCGC00095622-04', 'AC-10518', 'AC-32451', 'SY012477', 'DB-029904', 'DIDANOSINE IMPURITY A [EP IMPURITY]', 'AZATHIOPRINE IMPURITY F [EP IMPURITY]', 'CS-0007792', 'FT-0627170', 'FT-0670250', 'FT-0670251', 'H0311', 'SW219908-1', 'Discontinued. See H998503 or H998504""', 'EN300-37579', 'Hypoxanthine, Vetec(TM) reagent grade, 98%', 'Hypoxsanthine (1,7-Dihydro-6H-purin-6-one)', 'C00262', 'AB00674258-01', 'AG-670/31547063', 'Q410305', 'SR-05000002375', 'SR-05000002375-1', 'W-104648', 'F1386-0269', 'Z1954805546', 'Hypoxanthine, powder, BioReagent, suitable for cell culture', 'MERCAPTOPURINE IMPURITY, HYPOXANTHINE- [EP IMPURITY]', '8C229956-6BE8-4F8D-91B7-0AD1EC294077', 'MERCAPTOPURINE IMPURITY, HYPOXANTHINE- [USP IMPURITY]', 'Didanosine impurity A,, European Pharmacopoeia (EP) Reference Standard', 'Purin-6-ol; Sarcine', '68-94-0', 'Hypoxanthine', '68-94-0']"	136.038511	0.1176699999999998	both	mcebio	pluskal_mce_1D2_E2_id
PKNFPFFOAWITLF-RZUBCFFCSA-N	PKNFPFFOAWITLF	Cc1c(-c2ccc(CNC(=O)C3CC(O)CN3C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)cc2)scn1	Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc2)scn1	(S,R,S)-AHPC-Boc	['(S,R,S)-AHPC-Boc', '1448189-98-7', 'tert-butyl ((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate', 'CHEMBL4224862', 'VH032-Boc', 'tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-({[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}carbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'VHL Ligand 3?', 'SCHEMBL16277196', 'C27H38N4O5S', 'PKNFPFFOAWITLF-RZUBCFFCSA-N', 'BDBM50459946', 'AKOS037652104', 'BP-28380', 'HY-123109', 'CS-0081273', 'W19696', '(S,R,S)-AHPC-Boc', '(S,R,S)-AHPC-Boc', '1448189-98-7']	530.256291	3.1464800000000013	both	mcebio	pluskal_mce_1D2_E3_id
IXNQUCOVJRJRGJ-UHFFFAOYSA-N	IXNQUCOVJRJRGJ	CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2	CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2	Syk-IN-4	['Syk-IN-4', 'CHEMBL4751083', 'BDBM50546393', '2932264-95-2', 'MS-27352', 'HY-131341', 'CS-0133439', 'G17595', '5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide', 'Syk-IN-4', 'Syk-IN-4', None]	419.218206	0.4784400000000002	positive	mcebio	pluskal_mce_1D2_E3_id
DFKPJBWUFOESDV-KGUZVYKUSA-N	DFKPJBWUFOESDV	OCC1OC(OCC2OC(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Isomaltotetraose	['Isomaltotetraose', 'Glc(a1-6)Glc(a1-6)Glc(a1-6)Glc', 'CHEBI:154635', 'DFKPJBWUFOESDV-KGUZVYKUSA-N', 'MFCD00133423', 'W-202493', 'WURCS=2.0/2,4,3/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2-2/a6-b1_b6-c1_c6-d1', '(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol', 'alpha-D-gluco-hexopyranosyl-(1->6)-alpha-D-gluco-hexopyranosyl-(1->6)-alpha-D-gluco-hexopyranosyl-(1->6)-D-gluco-hexopyranose', '35997-20-7', 'Isomaltotetraose', 'Isomaltotetraose', '35997-20-7']	666.221858	-9.748800000000012	both	mcebio	pluskal_mce_1D2_E3_id
PQLXHQMOHUQAKB-UHFFFAOYSA-O	PQLXHQMOHUQAKB	CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C	CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C	SR-05000001456	['SR-05000001456', 'NCI60_004639', 'Spectrum2_000679', 'Spectrum3_001988', 'n-hexadecylphosphonocholine', 'NCIMech_000602', 'SCHEMBL52690', 'BSPBio_003588', 'SPBio_000777', 'CHEMBL513021', 'KBio3_003000', 'PQLXHQMOHUQAKB-UHFFFAOYSA-O', 'SR-01000946573', 'SR-01000946573-1', 'SR-05000001456-1', 'SR-05000001456-2', 'SR-05000001456-6', 'BRD-A31811760-002-01-6', 'O-(Hexadecyloxyphosphonyl)choline', 'LS-187149', '58066-85-6', 'Miltefosine', 'Hexadecylphosphocholine', 'Impavido', 'Miltex', 'HDPC', 'Hexadecylphosphorylcholine', 'n-Hexadecylphosphorylcholine', 'Miltefosinum', 'Miltefosina', '1-Hexadecylphosphorylcholine', 'hexadecyl 2-(trimethylammonio)ethyl phosphate', 'hexadecyl phosphocholine', 'Miltefosin C', 'hexadecyl 2-(trimethylazaniumyl)ethyl phosphate', 'n-hexadecylphosphocholine', 'D-18506', 'miltefosin', 'NSC605583', 'hexadecyl (2-(trimethylAmmonio)ethyl) phosphate', 'Miltefosine (INN)', 'monohexadecylphosphocholine', 'CHEMBL125', 'NSC-605583', 'NSC-758968', 'monohexadecylphosphorylcholine', 'HePC;Hexadecyl phosphocholine', '53EY29W7EC', 'DTXSID7045942', 'CHEBI:75283', 'MMV688990', 'NCGC00095169-01', 'Miltefos', 'MILTEFOSINE [INN]', 'Miltefosinum [INN-Latin]', 'Miltefosina [INN-Spanish]', 'DTXCID5025942', 'Miltefosine [INN:BAN]', 'Fos-choline 16', 'CAS-58066-85-6', 'D 18506', 'BRN 3690495', 'UNII-53EY29W7EC', 'Miltextrade mark', 'HePC Hydrate', 'Impavidotrade mark', 'D18506', 'Impavido (TN)', 'Choline, inner salt', 'MFCD00133396', 'TF-002', '2-(((Hexadecyloxy)hydroxyphosphinyl)oxy)-N,N,N-trimethylethanaminium hydroxide, inner salt', 'NSC 605583', 'Choline hydroxide, hexadecyl hydrogen phosphate, inner salt', 'Choline phosphate, hexadecyl ester, hydroxide, inner salt', 'MILTEFOSINE [MI]', 'Hexadecyl Phosphorylcholine', 'H-1850', 'M-7200', 'Ethanaminium, 2-(((hexadecyloxy)hydroxyphosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt', 'MILTEFOSINE [MART.]', 'SCHEMBL26215', 'MILTEFOSINE [WHO-DD]', '4-04-00-01460 (Beilstein Handbook Reference)', 'SPECTRUM1505329', 'GTPL11355', 'MILTEFOSINE [ORANGE BOOK]', 'Hexadecyl Phosphorylcholine Hydrate', 'HMS1922D16', 'HMS2089J15', 'HMS3649I09', 'Pharmakon1600-01505329', 'hexadecylphosphocholine, miltefosine', 'BCP04506', 'miltefosine (hexadecylphosphocholine)', 'Tox21_111466', 'BDBM50034220', 'CCG-35584', 'CCG-36097', 'CCG-40025', 'DL-131', 'HB0412', 'Hexadecyl 2-(trimethyl-.lambda.~5~-azanyl)ethyl hydrogen phosphate', 'NSC758968', 's3056', '1-N-HEXADECYLPHOSPHORYLCHOLINE', 'AKOS015914886', 'Tox21_111466_1', 'BCP9000927', 'DB09031', 'NCGC00095169-02', 'NCGC00095169-03', 'NCGC00095169-05', 'NCGC00095169-07', 'HY-13685', 'BCP0726000071', 'FT-0608148', 'M2445', 'hexadecyloxy-2-trimethylammonioethylphosphorate', 'D02494', 'AB00642217-03', 'AB00642217_04', 'EN300-7397728', 'Miltefosine, >=98% (perchloric acid titration)', 'A831718', 'Q411787', 'Hexadecyl 2-(Trimethylammonio)ethyl Phosphate Hydrate', '2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-trimethyl-ammonium', 'Phosphoric Acid Hexadecyl 2-(Trimethylammonio)ethyl Ester', '[2-(Hexadecyloxy-hydroxy-phosphoryloxy)-ethyl]-trimethyl-ammonium', '3, 4-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, 4-oxide', 'hexadecyl 2-(trimethyl-lambda~5~-azanyl)ethyl hydrogen phosphate', 'Phosphoric Acid Hexadecyl 2-(Trimethylammonio)ethyl Ester Hydrate', '2-(((Hexadecyloxy)hydroxyphosphinyl)oxy)-N,N,N-trimethylethanaminium hydroxide', 'HePC; Hexadecyl phosphocholine', 'SR-05000001456', 'Miltefosine', '58066-85-6']	408.323722	6.307500000000008	positive	mcebio	pluskal_mce_1D2_E3_id
PBHFNBQPZCRWQP-QUCCMNQESA-N	PBHFNBQPZCRWQP	CN1CCC2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)C12	CN1CC[C@@]2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)[C@@H]12	Phenserine	['Phenserine', '101246-66-6', '(-)-Phenserine', '(-)-Eseroline phenylcarbamate', '(+/-)-Phenserine', 'Phenserine, (+/-)-', 'Phenserine (racemate) [MI]', 'SUE285UG3S', 'CHEMBL74926', '(3as,8ar)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl phenylcarbamate', 'N8142NV8UM', 'Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-phenylcarbamate), (3aS,8aR)-', '101246-66-6 (free base)', 'MFCD00672748', '159652-53-6', '[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate', 'Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-phenylcarbamate), (3aR,8aS)-rel-', 'pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-phenylcarbamate), (3aS,8aR)-', 'Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, phenylcarbamate (ester), cis-(+/-)-', 'phenserine.tartaric acid', 'N-phenylcarbamoyleseroline', 'N-phenylcarbamoyl eseroline', 'UNII-SUE285UG3S', 'UNII-N8142NV8UM', '(-)-N-Phenylcarbamoyleseroline', 'PHENSERINE [MI]', 'BUNTANETAP, (-)-', 'SCHEMBL1537384', 'BDBM10958', 'BUNTANETAP, (+/-)-', 'DTXSID00906018', 'PBHFNBQPZCRWQP-QUCCMNQESA-N', 'HMS3261J07', 'Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-phenylcarbamate), (3aR,8aS)-', 'Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-phenylcarbamate), (3aS,8aR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1);Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-phenylcarbamate), (3aS,8aR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)', 'Tox21_500523', 'AKOS015967321', 'Phenserine, >=98% (HPLC), solid', 'CCG-221827', 'DB04892', 'LP00523', 'SDCCGSBI-0633726.P001', '1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-pyrrolo[2,3-b]indol-5-ol phenylcarbamate (ester)', 'NCGC00163250-01', 'NCGC00163250-02', 'NCGC00163250-05', 'NCGC00261208-01', 'MS-25129', 'Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, phenylcarbamate (ester), (3aS-cis)-', 'HY-103374', 'CS-0027770', 'NS00072627', 'G12628', 'J-000348', 'BRD-K46580984-001-01-0', 'Q27095557', '(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-phenylcarbamate', 'posiphen', '(3aS,8aR)-1,2,3,3a,8,8a-Hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-ol 5-(N-phenylcarbamate)', '(-)-Eseroline phenylcarbamate; (-)-Phenserine', 'Phenserine', 'Phenserine', '101246-66-6']	337.179027	2.3882600000000007	positive	mcebio	pluskal_mce_1D2_E3_id
UEJJHQNACJXSKW-UHFFFAOYSA-N	UEJJHQNACJXSKW	O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1	O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1	thalidomide	['thalidomide', '50-35-1', 'Thalomid', '2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione', 'Contergan', 'Distaval', 'Pantosediv', 'Softenon', '(+/-)-THALIDOMIDE', 'Kevadon', 'Sedoval', 'Theophilcholine', 'Algosediv', 'Corronarobetin', 'Ectiluran', 'Enterosediv', 'Gastrinide', 'Nerosedyn', 'Neurosedin', 'Neurosedym', 'Noctosediv', 'Profarmil', 'Psycholiquid', 'Psychotablets', 'Quietoplex', 'Sandormin', 'Sedisperil', 'Shinnibrol', 'Telargean', 'Thalinette', 'Valgraine', 'Asmadion', 'Asmaval', 'Bonbrain', 'Calmore', 'Calmorex', 'Glutanon', 'Grippex', 'Hippuzon', 'Imidene', 'Neosedyn', 'Neosydyn', 'Neufatin', 'Neurodyn', 'Nevrodyn', 'Noxodyn', 'Quetimid', 'Sedimide', 'Sleepan', 'Softenil', 'Talargan', 'Talimol', 'Talismol', 'Telagan', 'Tensival', 'Yodomin', 'Glupan', 'Isomin', 'Nibrol', 'Pangul', 'Sedin', 'Slipro', 'Thalin', 'Valgis', 'N-Phthaloylglutamimide', 'Predni-Sediv', 'Imida-lab', 'Sedalis sedi-lab', 'N-Phthalylglutamic acid imide', 'Neaufatin', 'Asidon 3', 'Pro-ban M', '3-Phthalimidoglutarimide', 'Shin-naito S', 'Imidan (peyta)', 'Neurosedyn', 'Ulcerfen', 'Talidomida', 'alpha-Phthalimidoglutarimide', 'Distaxal', 'Distoval', 'Kedavon', 'Thalomide', 'Thaled', '(+-)-Thalidomide', 'K-17', '2,6-Dioxo-3-phthalimidopiperidine', 'Thalidomide Celgene', 'NSC-66847', 'Thalidomidum', 'Bonbrrin', 'Pharmion', 'Talidomide', 'Telargan', 'Celgene', 'Pro-Bam M', 'Sedalis', 'N-(2,6-Dioxo-3-piperidyl)phthalimide', 'alpha-N-Phthalylglutaramide', 'Glutarimide, 2-phthalimido-', 'N-Phthalyl-glutaminsaeure-imid', 'alpha-(N-Phthalimido)glutarimide', 'Synovir', 'Myrin', 'K 17', 'Talidomida [INN-Spanish]', 'Thalidomidum [INN-Latin]', '.alpha.-Phthalimidoglutarimide', '1,3-Dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline', 'E-217', 'HSDB 3586', '2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione', '1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-', 'UNII-4Z8R6ORS6L', 'Phthalimide, N-(2,6-dioxo-3-piperidyl)-', 'EINECS 200-031-1', '4Z8R6ORS6L', '.alpha.-N-Phthalylglutaramide', 'NSC 527179', 'NSC-527179', 'BRN 0030233', 'CCRIS 8148', 'DTXSID9022524', 'AI3-50606', '(+-)-N-(2,6-Dioxo-3-piperidyl)phthalimide', '.alpha.-(N-Phthalimido)glutarimide', 'NSC66847', '2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione', 'MFCD00153873', 'CHEMBL468', 'Thalidomide (soluble form)', 'ENMD 0995', 'DTXCID402524', 'CHEBI:74947', '(+/-)-N-(2,6-dioxo-3-piperidyl)phthalimide', '2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione', 'Thalidomide [USAN:USP:INN:BAN:JAN]', 'N-(2,6-dioxo-3-piperidinyl)phthalimide', 'NCGC00015989-09', 'Talidomide [DCIT]', '1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-, (+-)-', 'Talidomida (INN-Spanish)', 'Thalidomidum (INN-Latin)', 'THALIDOMIDE (MART.)', 'THALIDOMIDE [MART.]', 'THALIDOMIDE (USP-RS)', 'THALIDOMIDE [USP-RS]', '1012310-87-0', 'Thalidomine USP26', '2-(2,6-Dioxo-piperidin-3-yl)-isoindole-1,3-dione', 'Talizer', 'THALIDOMIDE (USP MONOGRAPH)', 'THALIDOMIDE [USP MONOGRAPH]', 'Phthalimide,6-dioxo-3-piperidyl)-', 'WLN: T56 BVNVJ C- DT6VMVTJ', '1H-ISOINDOLE-1,3(2H)-DIONE, 2-(2,6-DIOXO-3-PIPERIDINYL)-, (+/-)-', 'Thalidomide (USAN:USP:INN:BAN:JAN)', 'Thalomid (TM)', 'Thalomid (TN)', 'Thalidomide Pharmion', 'Thaled (TN)', 'N-Phthalyl-glutaminsaeure-imid [German]', 'N-Phthalimidoglutamic acid imide', '1H-Isoindole-1, 2-(2,6-dioxo-3-piperidinyl)-', 'SR-01000076184', 'Talinol', 'Thalidomide (JAN/USP/INN)', 'NSC-91729', 'NSC-91730', '(y)-Thalidomide', 'Thalidomide,(S)', 'CAS-50-35-1', '(?)-Thalidomide', '2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione', 'Prestwick_463', 'Sedoval K-17', '(A+/-)-Thalidomide', 'THALIDOMIDE [MI]', '(+/-)-2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione', 'Prestwick0_000192', 'Prestwick1_000192', 'Prestwick2_000192', 'Prestwick3_000192', 'Spectrum2_000707', 'Spectrum3_001715', 'Spectrum4_001087', 'Spectrum5_001791', 'THALIDOMIDE [INN]', 'THALIDOMIDE [JAN]', '(.+/-.)-Thalidomide', 'THALIDOMIDE [HSDB]', 'THALIDOMIDE [USAN]', 'UPCMLD-DP139', 'THALIDOMIDE [VANDF]', 'Thalomid (TN) (Celgene)', 'SCHEMBL7581', 'NCIOpen2_003188', 'Lopac0_001224', 'BSPBio_000143', 'BSPBio_001156', 'BSPBio_003330', 'KBioGR_000496', 'KBioGR_001474', 'KBioGR_002322', 'KBioSS_000496', 'KBioSS_002324', 'THALIDOMIDE [WHO-DD]', '2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione', 'MLS000069353', 'DivK1c_000051', 'SPECTRUM1503607', 'SPBio_000893', 'SPBio_002064', '2-PHTHALIMIDOGLUTARIMIDE', 'THALIDOMIDE [EMA EPAR]', 'BPBio1_000159', 'CHEBI:9513', 'GTPL7327', 'SCHEMBL15197560', 'UPCMLD-DP139:001', 'HMS500C13', 'KBio1_000051', 'KBio2_000496', 'KBio2_002322', 'KBio2_003064', 'KBio2_004890', 'KBio2_005632', 'KBio2_007458', 'KBio3_000911', 'KBio3_000912', 'KBio3_002550', 'KBio3_002802', 'L04AX02', 'THALIDOMIDE [ORANGE BOOK]', 'cMAP_000022', 'NINDS_000051', 'Bio1_000387', 'Bio1_000876', 'Bio1_001365', 'Bio2_000418', 'Bio2_000898', 'HMS1362J17', 'HMS1568H05', 'HMS1792J17', 'HMS1922E12', 'HMS1990J17', 'HMS2090O05', 'HMS2093G15', 'HMS2095H05', 'HMS2234C07', 'HMS3259C22', 'HMS3263F10', 'HMS3266F13', 'HMS3373E06', 'HMS3373G15', 'HMS3403J17', 'HMS3414F19', 'HMS3654A20', 'HMS3678F19', 'HMS3712H05', 'HMS3884I05', 'Pharmakon1600-01503607', 'BCP19772', 'NSC91729', 'NSC91730', '2, 6-Dioxo-3-phthalimidopiperidine', 'Tox21_110275', 'Tox21_300580', 'Tox21_501224', 'AC-917', 'BDBM50070114', 'CCG-39878', 'NSC527179', 'NSC758479', '( inverted question mark)-Thalidomide', 'AKOS009529198', 'Tox21_110275_1', 'CS-1084', 'DB01041', 'LP01224', 'NC00600', 'NSC-758479', 'SDCCGSBI-0051191.P004', '(+/-)-Thalidomide, >=98%, powder', 'IDI1_000051', 'IDI1_002173', 'NCGC00015989-03', 'NCGC00015989-04', 'NCGC00015989-05', 'NCGC00015989-06', 'NCGC00015989-07', 'NCGC00015989-08', 'NCGC00015989-10', 'NCGC00015989-11', 'NCGC00015989-12', 'NCGC00015989-13', 'NCGC00015989-14', 'NCGC00015989-16', 'NCGC00015989-17', 'NCGC00015989-29', 'NCGC00024708-02', 'NCGC00024708-03', 'NCGC00024708-04', 'NCGC00024708-05', 'NCGC00024708-06', 'NCGC00024708-07', 'NCGC00024708-08', 'NCGC00024708-09', 'NCGC00024708-10', 'NCGC00024708-11', 'NCGC00254343-01', 'NCGC00261909-01', 'AS-12367', 'BP-30256', 'BT164465', 'HY-14658', 'NCI60_023904', 'SMR000058524', 'SY052614', 'WLN: T56 BVNVJ C- DT6VMVTJ -D', 'WLN: T56 BVNVJ C- DT6VMVTJ -L', 'SBI-0051191.P003', 'Phthalimide,6-dioxo-3-piperidyl)-, (+)-', 'Phthalimide,6-dioxo-3-piperidyl)-, (-)-', 'AB00052362', 'EU-0101224', 'FT-0600001', 'FT-0602275', 'FT-0631211', 'FT-0675130', 'NS00009590', 'S1193', 'SW196678-4', 'T2524', 'EN300-60005', 'isopropyl (3,4-dichlorophenyl)carbamodithioate', 'Phthalimide,6-dioxo-3-piperidyl)-, D-(+)-', 'Phthalimide,6-dioxo-3-piperidyl)-, L-(-)-', 'C07910', 'D00754', 'AB00052362-11', 'AB00052362-12', 'AB00052362-13', 'AB00052362_14', 'AB00052362_15', 'Q203174', 'SR-01000076184-1', 'SR-01000076184-3', 'SR-01000076184-5', 'SR-01000076184-8', 'Thalidomide N-(2,6-Dioxopiperidin-3-yl)phthalimide', 'W-105969', 'BRD-A93255169-001-04-4', 'BRD-A93255169-001-06-9', 'BRD-A93255169-001-24-2', 'Z905162656', '1H-Isoindole-1, 2-(2,6-dioxo-3-piperidinyl)-, (R)-', '1H-Isoindole-1, 2-(2,6-dioxo-3-piperidinyl)-, (S)-', '2-((3RS)-2,6-Dioxopiperidin-3-yl)isoindoline-1,3-dione', '2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione #', 'rac-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione', '[(R,S)-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione', 'Thalidomide, United States Pharmacopeia (USP) Reference Standard', '( inverted question mark)-2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione', '2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione', 'BBL023439', 'STL356025', 'DB-051759', 'thalidomide', 'Thalidomide', '50-35-1']	258.064057	-0.0216199999999999	missing	mcebio	pluskal_mce_1D2_E3_id
DTGKSKDOIYIVQL-MRTMQBJTSA-N	DTGKSKDOIYIVQL	CC1(C)C2CCC1(C)C(O)C2	CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2	Isoborneol	['Isoborneol', '(-)-Isoborneol', '124-76-5', 'Isocamphol', 'Isobornyl alcohol', 'Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1R,2R,4R)-rel-', 'DL-Isoborneol', 'Exoborneol', 'Isobomeol', '2-exo-Bornyl alcohol', 'L-Isoborneol', '(-)-(2R)-Isoborneol', '2-Bornanol, exo-', '2-Camphanol, exo-', 'Isoborneol, (-)-', 'FEMA No. 2158', '10334-13-1', '(-)-Bornan-2-exo-ol', 'UNII-L88RA8N5EG', 'Isoborneol, DL-', 'L88RA8N5EG', '(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol', 'DTXSID2042060', 'HSDB 2843', 'ISOBORNEOL,DL-', 'EINECS 204-712-4', 'NSC 26350', 'Isoborneol (1R,2R,4R)-form [MI]', 'BRN 4126091', 'exo-2-Hydroxy-1,7,7-trimethylnorbornane', 'AI3-14113', 'ISOBORNEOL,(+/-)-', 'DTXCID0022060', 'exo-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol', '1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol, exo-', 'NSC-26350', '20U67Z994U', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1R,2R,4R)-', 'exo-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol', 'Bingpia', 'exo-2-Camphanol', '(1R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2alpha-ol', 'exo-2-Bornanol', 'rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1R,2R,4R)-rel-', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, exo-', '507-70-0', 'b-Camphol', 'MFCD00074821', 'UNII-20U67Z994U', 'Isoborneol, 95%', 'ISOBORNEOL [MI]', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-', 'ISOBORNEOL [FCC]', '1,7,7-Trimethylbicyclo', 'ISOBORNEOL [FHFI]', 'ISOBORNEOL [HSDB]', 'Isoborneol, >=95%, FG', 'SCHEMBL115722', 'Isoborneol, analytical standard', 'CHEMBL3560760', 'DTGKSKDOIYIVQL-MRTMQBJTSA-N', 'FEMA 2158?', 'HY-N2004', 'Tox21_301645', 'AKOS028109482', 'NCGC00255879-01', '1ST40230', 'BS-43851', 'CAS-124-76-5', 'CS-0018324', 'EN300-179986', 'EN300-760916', 'A828291', 'J-005169', 'Q15644616', '(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanol', '(1R,3R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol', 'rac-(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol', '(1R*,2R*,4R*)-1,7,7-Trimethyl-bicyclo[2.2.1]heptan-2-ol', '(±)-Isoborneol', 'Isoborneol', 'Isoborneol', '124-76-5']	154.135765	2.1935	missing	mcebio	pluskal_mce_1D2_E3_id
BGRJTUBHPOOWDU-NSHDSACASA-N	BGRJTUBHPOOWDU	CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1	Levosulpiride	['Levosulpiride', '23672-07-3', '(S)-(-)-sulpiride', '(-)-Sulpiride', 'Levopraid', 'S-(-)-Sulpiride', 'Levopride', 'Levobren', 'L-Sulpiride', '(S)-sulpiride', 'lesuride', 'Levosulpirida', 'Levosulpiridum', 'Levosulpiride [INN]', 'N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-sulfamoylbenzamide', 'RV-12309', 'Sulpiride l-form', 'Sulpiride, (s)-', 'Sulpiride, (-)-', '(S)-(-)-5-aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'JTG7R315LK', 'DTXSID0042583', 'CHEBI:64119', '(-)-N-(((S)-1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide', '(S)-(-)-N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide', '(S)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-methoxy-5-sulfamoylbenzamide', 'S-(-)-N-(1-Ethyl-2-pyrrolidinomethyl)-2-methoxy-5-sulfamoylebenzamide', 'MFCD00055220', 'Levosulpiride (INN)', 'NCGC00024853-05', 'N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide', '(S)-5-Aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'Levosulpiridum [INN-Latin]', 'Levosulpirida [INN-Spanish]', 'DTXCID8022583', 'Nexipride', 'Benzamide, 5-(aminosulfonyl)-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-methoxy-', 'SMR000466366', 'CAS-23672-07-3', 'SULPIRIDE,(+)', 'UNII-JTG7R315LK', 'C15H23N3O4S', 'Levogastrol', 'Sulpiride-l', 'Sulpiride-S', '(S)-N-[(1-Ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide', 'BENZAMIDE, 5-(AMINOSULFONYL)-N-(((2S)-1-ETHYL-2-PYRROLIDINYL)METHYL)-2-METHOXY-', 'Levopraid (TN)', 'CAS-15676-16-1', 'Tocris-0895', 'Sulpiride [L-(-)]', 'Biomol-NT_000030', 'Levosulpiride (Levogastrol)', 'Lopac0_001089', 'SCHEMBL70112', 'GTPL958', 'MLS000759490', 'MLS001424014', 'LEVOSULPIRIDE [MART.]', 'LEVOSULPIRIDE [WHO-DD]', 'SULPIRIDE L-FORM [MI]', 'BPBio1_001221', 'CHEMBL267044', 'BDBM81774', 'BGRJTUBHPOOWDU-NSHDSACASA-N', 'HMS2051A08', 'HMS2089E04', 'HMS2232P10', 'HMS3263I20', 'HMS3266P14', 'HMS3411D20', 'HMS3675D20', 'HMS3884H07', 'HY-B1059', 'Tox21_110933', 'Tox21_501089', 'HB1836', 'PDSP1_000516', 'PDSP1_000620', 'PDSP1_001649', 'PDSP2_000514', 'PDSP2_000616', 's2104', 'AKOS007930553', 'AKOS015897363', 'Tox21_110933_1', 'AC-6821', 'BCP9000853', 'CCG-100847', 'CS-4581', 'KS-5103', 'LP01089', 'NC00097', 'SDCCGSBI-0051059.P002', 'Benzamide, 5-(aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-, (S)-', 'Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoyl-, S-(-)-', 'NCGC00015966-10', 'NCGC00016718-01', 'NCGC00024853-01', 'NCGC00024853-02', 'NCGC00024853-03', 'NCGC00024853-04', 'NCGC00024853-06', 'NCGC00024853-09', 'NCGC00024853-11', 'NCGC00261774-01', 'BL166176', 'BCP0726000072', 'CAS_15676-16-1', '(S)-(-)-Sulpiride, >=98% (titration)', 'EU-0101089', 'I0821', 'NS00076154', 'SW197477-2', 'D07312', 'H11356', 'S 7771', 'AB00639965-06', 'AB00639965-08', 'AB00639965_09', 'EN300-7390775', 'A816834', 'SR-01000076136', 'SR-01000597436', 'J-015181', 'Q1452256', 'SR-01000076136-2', 'SR-01000597436-1', 'BRD-K51671335-001-01-5', 'BRD-K51671335-001-04-9', '(S)-(-)-Sulpiride, VETRANAL(TM), analytical standard', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxy-2-sulfamoyl-benzamide', '(-)-5-Aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'o-ANISAMIDE, N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-5-SULFAMOYL-, (S)-(-)-', '5-HT6 Serotonin Receptor from rat, recombinant, expressed in HEK 293 cells, membrane suspension', 'RV-12309; S-(-)-Sulpiride', 'Levosulpiride', 'Levosulpiride', '23672-07-3']	341.140927	-0.0684299999999972	both	mcebio	pluskal_mce_1D2_E3_id
JJCFRYNCJDLXIK-UHFFFAOYSA-N	JJCFRYNCJDLXIK	CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1	CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1	CYPROHEPTADINE	"['CYPROHEPTADINE', '129-03-3', 'Periactin', 'Eiproheptadine', 'Periactinol', 'Dronactin', 'Ciproheptadina', 'Cyproheptadinum', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine', 'Ciprovit', 'Periactine', 'Peritol', 'MK 141', '4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine', '1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine', 'Cyproheptadinum [INN-Latin]', '5-(1-Methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene', '1-Methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine', '4-(5-Dibenzo(a,d)cyclohepten-5-ylidine)-1-methylpiperidine', 'Ciproheptadina [INN-Spanish]', 'cyproheptidine', 'CCRIS 5232', 'HSDB 3048', 'EINECS 204-928-9', 'UNII-2YHB6175DO', 'BRN 1685976', '2YHB6175DO', 'CHEBI:4046', 'Cyproheptadine (INN)', 'DTXSID8022872', 'Piperidine, 4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methyl-', '4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidene', '4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine', 'CHEMBL516', 'Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-', '1-Methyl-4-(5H-dibenzo[a,d]cycloheptenylidene)piperidine', 'DTXCID702872', 'Cypoheptadine', 'Cyproheptadiene', '5-20-08-00500 (Beilstein Handbook Reference)', '1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine', 'NCGC00015252-08', '41354-29-4', 'CYPROHEPTADINE [INN]', 'Cyproheptadinum (INN-Latin)', 'Ciproheptadina (INN-Spanish)', 'Cyproheptadine [INN:BAN]', '4-Dibenzo[a,d]cyclohepten-5-ylidene-1-methyl-piperidine', 'cycloheptadine', 'Ciprovit (TN)', 'CAS-129-03-3', '4-Dibenzo(a,d)cyclohepten-5-ylidene-1-methyl-piperidine', 'ciproeptadina', 'Cyproheptadin', 'Reactin', '4-(5H-dibenzo(a,d)(7)annulen-5-ylidene)-1-methylpiperidine', 'Peritol (Salt/Mix)', 'Tocris-0996', 'Prestwick0_000103', 'Prestwick1_000103', 'Prestwick2_000103', 'Prestwick3_000103', 'Lopac-C-6022', 'Biomol-NT_000131', 'CYPROHEPTADINE [MI]', 'SCHEMBL4021', '4-(5H-DIBENZO', 'Lopac0_000246', 'Oprea1_498140', 'BSPBio_000086', 'CYPROHEPTADINE [HSDB]', 'GTPL277', 'BIDD:GT0324', 'CYPROHEPTADINE [VANDF]', 'SPBio_002025', 'BPBio1_000096', 'BPBio1_000155', 'CYPROHEPTADINE [WHO-DD]', 'R06AX02', '1-METHYL-4-(5-DIBENZO', '1-METHYL-4-(5H-DIBENZO', 'HMS2090P20', 'HY-B1622', 'Tox21_110112', 'BDBM50017721', 'DL-136', 'PDSP1_001229', 'PDSP2_001213', 'AKOS004119847', 'Tox21_110112_1', 'CCG-204341', 'DB00434', 'SDCCGSBI-0050234.P003', 'NCGC00015252-01', 'NCGC00015252-02', 'NCGC00015252-03', 'NCGC00015252-04', 'NCGC00015252-05', 'NCGC00015252-06', 'NCGC00015252-07', 'NCGC00015252-09', 'NCGC00015252-10', 'NCGC00015252-12', 'NCGC00015252-13', 'NCGC00015252-26', 'NCGC00024293-02', 'NCGC00024293-04', 'NCGC00024293-05', 'CAS-969-33-5', 'VS-02784', 'SBI-0050234.P002', 'CS-0013555', 'FT-0631755', 'NS00004763', 'C06935', 'D07765', '5-(1-METHYLPIPERIDYLIDENE-4)-5H-DIBENZO', 'A915360', 'EN300-18552723', 'L001016', 'Q417884', 'BRD-K28143534-001-01-4', 'BRD-K28143534-001-03-0', 'BRD-K28143534-003-03-6', 'BRD-K28143534-003-14-3', '4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidinehydrochloride', '4-(dibenzo[[?],[?]][7]annulen-11-ylidene)-1-methyl-piperidine', ""4-(Dibenzo[1,2-A:2',1'-D][7]annulen-11-Ylidene)-1-Methyl-Piperidine"", '1-methyl-4-{tricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}piperidine', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine', 'BBL010977', 'MFCD00242817', 'STK802098', 'DB-041917', '1-methyl-4-(2-tricyclo[9.4.0.0^{3,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine', 'Cyproheptadine (hydrochloride sesquihydrate)', 'cyproheptadine hydrochloride', '969-33-5', 'Cyproheptadine Hcl', 'Periactin hydrochloride', 'Anarexol', 'Cipractin', 'Nuran', 'Antegan', 'component of Dronactin', 'Cyproheptadine (hydrochloride)', 'Cyproheptadine hydrochloride anhydrous', 'Cyproheptadiene hydrochloride', 'NSC-169911', 'Cyproheptadine hydrochloride sesquihydrate', 'Cyproheptadine Hydrochloride (anhydrous)', 'CPD000058431', 'MLS000028462', 'CHEBI:59695', '0S9323MCT0', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine hydrochloride', 'NSC-759282', 'SMR000058431', '4-(5-Dibenzo(a,e)cycloheptatrienylidene)piperidine hydrochloride', '1-Methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine hydrochloride', '1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride', 'Periactinol (VAN)', 'Contrallerg', 'Kulinet', 'Kyliver', 'Sialotin', 'Vinorex', 'Istam', 'Periactinol hydrochloride', 'Cyproheptadine chlorhydrate', '4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride', '4-(5H-Dibenzo[a,d]cyclohepten-5-ylidine)-methylpiperidine hydrochloride', 'Cycloheptadine hydrochloride', 'cyproheptadine hydrochloride hydrate', 'VUFB3511', 'SR-01000003077', 'EINECS 213-535-1', 'NSC 169911', 'C21H21N.HCl', 'UNII-0S9323MCT0', '4-(5-Dibenzo[a,e]cycloheptatrienylidene)piperidine hydrochloride', 'AI3-26940', '1-Methyl-4-(5-dibenzo[a,e]cycloheptatrienylidene)piperidine hydrochloride', 'Cycloheptadine HCl', 'Prestwick_139', 'Opera_ID_383', 'Cypoheptadine hydrochloride', 'Cyproheptadine-hydrochloride', 'Piperidine, 4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methyl-, hydrochloride', 'CHEMBL1716', 'SCHEMBL41842', 'MLS001077277', 'MLS001424281', 'MLS002222173', 'REGID_for_CID_13770', 'Cyproptadine Hydrochloride,(S)', 'DTXSID5042586', 'HY-B0366A', 'HMS1568E08', 'HMS3414J05', 'HMS3678J03', 'Pharmakon1600-01505973', 'BCP34399', 'cyproheptadine hydrochloride (anh.)', 'Tox21_500246', 'anhydrous cyproheptadine hydrochloride', 'HB1657', 'MFCD00012538', 'NSC169911', 'NSC759282', 's2044', 'AKOS015905305', 'CCG-101144', 'LP00246', 'NC00394', 'Cyproheptadine hydrochloride (Periactin)', 'NCGC00093708-01', 'NCGC00093708-02', 'NCGC00260931-01', 'AC-15790', 'AS-14697', 'C3218', 'CYPROHEPTADINE HYDROCHLORIDE [WHO-DD]', 'EU-0100246', 'FT-0603147', 'SW196450-4', 'C 6022', 'C77331', 'EN300-18532506', 'WLN: L C676 BYJ BU- DT6N DYTJ A1 &GH', 'SR-01000003077-2', 'SR-01000003077-4', 'SR-01000003077-9', 'W-106308', 'Q27126856', 'Piperidine,d]cyclohepten-5-ylidene)-1-methyl-, hydrochloride', '4-(5h-dibenzo [a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidinehydrochloride', '4-(5H-Dibenzo[a,d]cyclohepten-5-yli dine)-methylpiperidine hydrochloride', ""4-(dibenzo[2,1-b:1',2'-e][7]annulen-11-ylidene)-1-methylpiperidine;hydrochloride"", '1-methyl-4-(2-tricyclo[9.4.0.0^{3,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride', '1-Methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine hydrochloride', '1-methyl-4-{tricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine hydrochloride', 'CYPROHEPTADINE', 'Cyproheptadine (hydrochloride sesquihydrate)', '41354-29-4']"	287.1674	4.479060000000004	positive	mcebio	pluskal_mce_1D2_E3_id
OLNTVTPDXPETLC-XPWALMASSA-N	OLNTVTPDXPETLC	O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1	O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1	Ezetimibe	['Ezetimibe', '163222-33-1', 'Zetia', 'Ezetrol', 'Ezedoc', 'Sch 58235', 'SCH58235', '(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one', 'SCH-58235', '(-)-Sch 58235', 'ezetimiba', 'ezetimibum', 'C24H21F2NO3', 'UNII-EOR26LQQ24', '(3R,4S)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one', 'EOR26LQQ24', 'Ezetimibe (Standard)', 'DTXSID1044223', 'CHEBI:49040', 'HSDB 7737', 'MK0653', 'NSC-758923', 'ezetimib', '2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, (3R,4S)-', 'DTXCID9024223', 'ROSZET COMPONENT EZETIMIBE', 'VYTORIN COMPONENT EZETIMIBE', 'NEXLIZET COMPONENT EZETIMIBE', 'EZETIMIBE COMPONENT OF ROSZET', 'EZETIMIBE COMPONENT OF VYTORIN', 'EZETIMIBE COMPONENT OF NEXLIZET', 'NSC 758923', '(3R,4S)-1-(p-Fluorophenyl)-3-((3S)-3-(p-fluorophenyl)-3-hydroxypropyl)-4-(p-hydroxyphenyl)-2-azetidinone', '1-(4-fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydroxypropyl]-4(S)-(4-hydroxyphenyl)-2-azetidinone', 'EZETIMIBE (MART.)', 'EZETIMIBE [MART.]', 'EZETIMIBE (USP-RS)', 'EZETIMIBE [USP-RS]', '(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one', '2-Azetidinone, 1-(4-fluorophenyl)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-, (3R,4S)-', 'EZETIMIBE (USP MONOGRAPH)', 'EZETIMIBE [USP MONOGRAPH]', 'Zient', '(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one', 'SMR000466334', 'CAS-163222-33-1', 'Zetia (TN)', 'Ezetimibe [USAN:INN:BAN]', 'Ezetimibe)', 'MFCD00937872', 'ezetimibe anhydrate', 'Ezetimibe- Bio-X', 'NCGC00095134-01', 'Ezetimibe (Zetia)', '(3R,4S)-1-(4-Fluorophenyl)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one', '1-(4-fluorophenyl)-3(R)-(3-(4-fluorophenyl)-3(S)-hydroxypropyl)-4(S)-(4-hydroxyphenyl)-2-azetidinone', 'H56', 'Ezetimibe [USAN]', 'Ezetimibe (Zetia)?', 'MK-0653', 'EZETIMIBE [INN]', 'EZETIMIBE [JAN]', 'EZETIMIBE [MI]', 'EZETIMIBE [HSDB]', 'EZETIMIBE [VANDF]', 'EZETIMIBE [WHO-DD]', 'SCHEMBL2871', 'K-924 component Ezetimibe', 'CHEMBL1138', 'Ezetimibe (JAN/USP/INN)', '(1-(4-fluorophenyl)-(3R)-(3-(4-fluorophenyl)-(3S)-hydroxypropyl)-(4S)-(4-hydroxyphenyl)-2-azetidinone)', 'MLS000759443', 'MLS001424125', 'MLS006011921', 'GTPL6816', 'EZETIMIBE [ORANGE BOOK]', 'Ezetimibe, >=98% (HPLC)', 'C10AX09', 'EX-A795', 'OLNTVTPDXPETLC-XPWALMASSA-N', 'HMS2051K16', 'HMS2236A04', 'HMS3715D06', '(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone', '947332-80-1', 'Tox21_111443', 'BDBM50371521', 'HY-17376R', 's1655', 'STK640490', 'AKOS005572111', 'Tox21_111443_1', 'AC-1057', 'AM84560', 'CCG-100884', 'DB00973', 'KS-1170', 'NC00134', 'NCGC00263575-01', 'NCGC00263575-07', '2-Azetidinone, 1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-, (3R-(3alpha(S*),4beta))-', 'BE164439', 'HY-17376', 'CS-0694785', 'E1449', 'NS00008042', 'D01966', 'EN300-122361', 'AB00639916-06', 'AB00639916-08', 'AB00639916_09', 'AR-270/43507897', 'Q417997', '3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one', 'BRD-K42260897-001-09-2', 'Z1541759501', '(3R,4S)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-', 'Ezetimibe, United States Pharmacopeia (USP) Reference Standard', 'Ezetimibe, Pharmaceutical Secondary Standard; Certified Reference Material', '(3R,4S)-1-(4-fluorophenyl)-3-[(3 S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one', '(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)- 3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one', '(3R,4S)-1-(4-Fluorophenyl)-3-[(S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-azetidin-2-one', '(3R,4S)-1-(p-Fluorophenyl)-3-((3S)-3-(p-fluorophenyl)-3- hydroxypropyl)-4-(p-hydroxyphenyl)-2-azetidinone', '1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone', '2-Azetidinone, 1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3- hydroxypropyl)-4-(4-hydroxyphenyl)-, (3R-(3alpha(S*),4beta))-', '2-AZETIDINONE, 1-(4-FLUOROPHENYL)-3-(3-(4-FLUOROPHENYL)-3-HYDROXYPROPYL)-4-(4-HYDROXYPHENYL)-, (3R-(3.ALPHA.(S*),4.BETA.))-', 'ACT03511', 'Ezetimibe', 'Ezetimibe', '163222-33-1']	409.14895	3.9358600000000026	both	mcebio	pluskal_mce_1D2_E3_id
WHWZLSFABNNENI-UHFFFAOYSA-N	WHWZLSFABNNENI	NC1=NCC2c3ccccc3Cc3ccccc3N12	NC1=NCC2c3ccccc3Cc3ccccc3N12	epinastine	['epinastine', '80012-43-7', 'Epinastina', 'Epinastinum', '(+-)-Epinastine', 'Epinastinum [Latin]', 'Epinastina [Spanish]', 'Purivist', 'Epinastine [INN]', '(+/-)-Epinastine', '3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine', '9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine', 'UNII-Q13WX941EF', 'Epinastine (INN)', 'Q13WX941EF', 'CHEBI:51032', 'WAL-801', 'CHEMBL1106', 'DTXSID2048371', 'EC 616-785-3', 'Relestat', 'Epinastinum (Latin)', '9,13b-Dihydro-1H-dibenz(c,f)imidazo(1,5a)azepin-3-amin', '3-Amino-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepine', '1H-Dibenz(c,f)imidazo(1,5-a)azepin-3-amino, 9,13b-dihydro-', 'Epinastinehydrochloride', '2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine', 'WAL 801', '9,13B-DIHYDRO-1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPIN-3-AMINE', 'Purivist (TN)', 'Epinastine [INN:BAN]', 'NCGC00165791-02', 'Epinastin', '1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro-', '9,13b-Dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3-amine', '9,13b-dihydro-1H-dibenzo(c,f)imidazo(1,5-a)azepin-3-amine', '3-amino-9,13b-dihydro-1H-benz(c,f)imidazo(1,5a)azepine', '1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPIN-3-AMINE, 9,13B-DIHYDRO-', 'EPINASTINE [MI]', 'EPINASTINE [VANDF]', 'EPINASTINE [WHO-DD]', 'SCHEMBL18794', 'GTPL7176', 'DTXCID8028345', 'R06AX24', 'S01GX10', '9,13b-Dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3- amine', 'AMY33372', 'BCP28446', 'EX-A4762', 'HY-B0640', 'BDBM50131441', 'MFCD00865648', 'AKOS015895203', 'DB00751', 'SDCCGSBI-0633722.P001', 'MRF-0000757', 'NCGC00165791-01', 'NCGC00165791-03', 'NCGC00165791-11', 'AC-24691', 'AS-12835', 'NS00005464', 'D07900', 'A917968', 'EN300-18166758', 'L000716', 'Q632405', '2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine', 'Elestat', 'FT-0630877', '108929-04-0', 'Epinastine (hydrochloride)', 'Epinastine hydrochloride', 'Epinastine HCl', 'Alesion', '80012-44-8', 'WAL-801CL', 'WAL 801 CL', 'Epinastine hydrochloride [JAN]', 'DE-114', 'GFM415S5XL', 'WAL-802-CL', 'WAL801', 'DTXSID1046502', '3-Amino-9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepine Hydrochloride', '9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine hydrochloride', 'Epinastine hydrochloride (JAN)', 'DTXCID9026502', '1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro-,hydrochloride', 'Epinastine monohydrochloride', 'CHEBI:51037', 'CAS-108929-04-0', 'UNII-GFM415S5XL', 'Flurinol', '(13bRS)-9,13b-Dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine hydrochloride', 'Alesion (TN)', 'Elestat (TN)', 'MFCD00933434', 'epinastin hydrochloride', '9,13b-Dihydro-1H-dibenz[cf]imidazo[1,5-a]azepine hydrochloride', 'WAL-801CL HCl', '3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine monohydrochloride', 'SCHEMBL122749', 'CHEMBL1200491', 'Epinastine for system suitability', 'HY-B0640A', 'HMS3652N21', 'HMS3885B15', 'BCP12119', 'EX-A1004', 'Tox21_112263', 'Tox21_500501', 'EPINASTINE HYDROCHLORIDE [MI]', 's4253', 'AKOS015967222', 'Tox21_112263_1', 'AC-1491', 'CCG-221805', 'KS-1159', 'LP00501', 'EPINASTINE HYDROCHLORIDE [MART.]', 'IH-Dibenz(c,f)imidazo(1,5-a)azepin-3-amine, 9,13b-dihydro-, monohydrochloride', 'EPINASTINE HYDROCHLORIDE [USP-RS]', 'EPINASTINE HYDROCHLORIDE [WHO-DD]', 'NCGC00165791-04', 'NCGC00261186-01', '2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrochloride', 'DB-040850', 'CS-0013220', 'E0799', 'FT-0631049', 'FT-0700527', 'SW220223-1', 'EPINASTINE HYDROCHLORIDE [ORANGE BOOK]', 'D01713', 'EPINASTINE HYDROCHLORIDE [EP MONOGRAPH]', 'F17420', 'EN300-7365601', 'Epinastine hydrochloride, >=98% (HPLC), solid', 'A857231', 'J-002209', 'Q27122286', 'Z2756516876', 'Epinastine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPIN-3-AMINE, 9,13B-DIHYDRO-, HYDROCHLORIDE (1:1)', '3-AMINO-9,13B-DIHYDRO-1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPINE HYDROCHLORIDE, DL-', 'Epinastine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine hydrochloride', '2,4-Diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydron;chloride', 'Epinastine hydrochloride for system suitability, European Pharmacopoeia (EP) Reference Standard', 'WAL801 (hydrochloride)', 'epinastine', 'Epinastine (hydrochloride)', '108929-04-0']	249.126597	1.92206	positive	mcebio	pluskal_mce_1D2_E4_id
PBBGSZCBWVPOOL-HDICACEKSA-N	PBBGSZCBWVPOOL	CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1	CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1	hexestrol	"['hexestrol', '84-16-2', 'meso-Hexestrol', 'Cycloestrol', 'Hexoestrol', 'Hexanoestrol', 'Mesohexestrol', 'Hexestrofen', 'Erythrohexestrol', 'Estra-Plex', 'Hormoestrol', 'Estrifar', 'Estronal', 'Synthovo', 'Syntrogene', 'Extra-plex', 'Dihydrostilbestrol', 'meso-3,4-Di(p-hydroxyphenyl)-n-hexane', 'meso hexestrol', ""4,4'-((3R,4S)-hexane-3,4-diyl)diphenol"", 'Hexestrol [INN]', 'Hexron', 'meso-3,4-Bis(p-hydroxyphenyl)-n-hexane', 'Erythro-hexestrol', ""(R*,S*)-4,4'-(1,2-Diethylethylene)bis(phenol)"", '4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol', 'DTXSID2022381', '10BI795R7D', 'CAS-84-16-2', 'NCGC00016334-01', 'Threo-hexestrol', 'NSC 9894', ""Phenol, 4,4'-((1R,2S)-1,2-diethyl-1,2-ethanediyl)bis-, rel-"", 'Dihydro-stilbestro', 'Hexestrol (VAN)', ""rel-4,4'-((3R,4S)-Hexane-3,4-diyl)diphenol"", 'Synoestrolum', 'DTXCID602381', ""Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-"", 'NSC-9894', 'Hexestrol(Bibenzyl)', 'CCRIS 9073', 'HSDB 2149', '4,2-Diethylethylene)diphenol', 'EINECS 201-518-1', '3,4-Bis(p-hydroxyphenyl)hexane', 'gamma,delta-Di(p-hydroxyphenyl)-hexane', 'UNII-10BI795R7D', 'MFCD00068996', ""Phenol,4'-(1,2-diethylethylene)di-"", 'Hexoestrol [Nonsteroidal oestrogens]', 'Hexestrol (Bibenzyl)', 'HEXESTROL [JAN]', 'HEXESTROL [MI]', '4,.delta.-diphenylhexane', 'HEXESTROL [MART.]', ""(R*,S*)-4,4'-(1,2-diethyl-1,2-ethanediyl)bisphenol"", 'HEXESTROL [WHO-DD]', 'CHEMBL9225', 'BIDD:ER0214', 'Hexestrol, analytical standard', 'SCHEMBL154885', '4-[(3S,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol', '4,.beta.-diethyldiphenylethane', '4-[(2S,1R)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol', 'Hexane,4-bis(p-hydroxyphenyl)-', 'WLN: QR DY2&Y2&R DQ', 'NSC9894', 'PBBGSZCBWVPOOL-HDICACEKSA-N', 'HMS2090K22', 'HY-B1662', 'Tox21_110377', 'Tox21_301456', 'BDBM50214281', 's2473', 'meso-3,4-Bis(4-hydroxyphenyl)hexane', 'AKOS024255603', 'Tox21_110377_1', 'BCP9000761', 'CCG-267166', 'DB07931', 'NCGC00016334-02', 'NCGC00094818-09', 'NCGC00255123-01', 'AC-33198', 'AS-19233', '.gamma.,.delta.-Di(p-hydroxyphenyl)hexane', 'BCP0726000225', '.gamma.,.delta.-Di(p-hydroxyphenyl)-hexane', ""Bibenzyl,.alpha.'-diethyl-4,4'-dihydroxy-"", 'CS-0013619', 'SW219759-1', 'Hexestrol, VETRANAL(TM), analytical standard', ""Phenol,4'-(1,2-diethylethylene)di-, meso-"", 'C76686', 'AB01275505-01', 'A840724', 'SR-05000001509', 'Q-201202', 'SR-05000001509-1', '4-[(3S,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol', 'Q27461267', ""Phenol,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-"", 'HXS', ""4,4\\'-(1,2-Diethylethylene)Diphenol"", ""4,?4'-?(1,?2-?diethyl-?1,?2-?ethanediyl)?bis-Phenol"", 'hexestrol', 'Hexestrol', '84-16-2']"	270.16198	3.7509600000000014	missing	mcebio	pluskal_mce_1D2_E4_id
CYSJNTQNMDWAJV-UHFFFAOYSA-N	CYSJNTQNMDWAJV	OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F	OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F	Praliciguat	['Praliciguat', '1628730-49-3', 'IW-1973', 'Praliciguat [INN]', 'R1S0H458SA', '2-Propanol, 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinyl]amino]methyl]-', '1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol', '2-Propanol, 1,1,1,3,3,3-hexafluoro-2-(((5-fluoro-2-(1-((2-fluorophenyl)methyl)-5-(3-isoxazolyl)-1H-pyrazol-3-yl)-4-pyrimidinyl)amino)methyl)-', 'praliciguatum', 'Praliciguat (USAN/INN)', 'PRALICIGUAT [USAN]', 'UNII-R1S0H458SA', 'PRALICIGUAT [WHO-DD]', 'GTPL9900', 'CHEMBL4297214', 'SCHEMBL16082414', 'CHEBI:142431', 'CYSJNTQNMDWAJV-UHFFFAOYSA-N', 'BDBM321618', 'DTXSID901101232', 'EX-A5960', 'IW1973', 'AKOS040742441', 'US10183021, Compound I-324', 'AC-37104', 'BP177758', 'MS-29869', 'HY-109039', 'CS-0031480', 'D11274', 'D87220', '1,1,1,3,3,3-hexafluoro-2-(((5-fluoro-2-(1-(2-fluorobenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl) pyrimidin-4-yl)amino)methyl)propan-2-ol', '1,1,1,3,3,3-hexafluoro-2-[({5-fluoro-2-[1-(2-fluorobenzyl)-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl]pyrimidin-4-yl}amino)methyl]propan-2-ol', '1,1,1,3,3,3-Hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinyl]amino]methyl]-2-propanol', '1,1,1,3,3,3-hexafluoro-2-{[(5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-yl)amino]methyl}propan-2-ol', '1,1,1-trifluoro-3-[(5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-yl)amino]-2-(trifluoromethyl)propan-2-ol', 'Praliciguat', 'Praliciguat', '1628730-49-3']	534.105049	3.3938400000000017	both	mcebio	pluskal_mce_1D2_E4_id
LONWRQOYFPYMQD-DTQAZKPQSA-N	LONWRQOYFPYMQD	COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC	COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC	Nebentan	"['Nebentan', '403604-85-3', 'Nebentan [INN]', 'Nebentan potassium', 'IJ670B0H4A', ""(E)-N-(6-methoxy-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)-2-phenylethenesulfonamide"", ""(E)-N-(6-Methoxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)-2-phenylethenesulfonamide"", '(E)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide', ""Ethenesulfonamide, N-[6-methoxy-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-2-phenyl-, (1E)-"", 'UNII-IJ670B0H4A', 'starbld0000878', 'SCHEMBL5272291', 'SCHEMBL5272299', 'CHEMBL2107760', 'DTXSID50193350', 'AKOS040754981', 'HY-106994', 'CS-0027078', 'YM598, YM 598, YM598, Nebentan.', 'Q27280755', ""(e)-N-[6-methoxy-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-2-phenylethenesulfonamide"", '(E)-N-[2-(2-Pyrimidinyl)-5-(2-methoxyphenoxy)-6-methoxy-4-pyrimidinyl]-2-phenylethenesulfonamide', '342005-82-7', 'Nebentan (potassium)', 'YM-598', 'OK6K3MDZ98', 'YM598', ""Ethenesulfonamide, N-(6-methoxy-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-2-phenyl-, potassium salt (1:1), (1E)-"", ""Ethenesulfonamide, N-[6-methoxy-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-2-phenyl-, potassium salt (1:1), (1E)-"", 'UNII-OK6K3MDZ98', 'HY-106994A', 'CS-0027080', 'Nebentan', 'Nebentan (potassium)', '342005-82-7']"	491.12634	1.4907199999999998	both	mcebio	pluskal_mce_1D2_E4_id
WBPYTXDJUQJLPQ-VMXQISHHSA-N	WBPYTXDJUQJLPQ	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	Tylosin	['Tylosin', 'Tylosin A', 'Tylosine', 'Tylan', 'Tylocine', 'Tilosina', 'Tylosinum', '1401-69-0', 'Vubityl 200', 'Fradizine', 'UNII-YEF4JXN031', 'YEF4JXN031', 'CHEBI:17658', 'HSDB 7022', 'Tylosine [INN-French]', 'Tylosinum [INN-Latin]', 'Tilosina [INN-Spanish]', 'EINECS 215-754-8', 'Tylosin [USP:INN:BAN]', 'AI3-29799', 'DTXSID3043996', '8026-48-0', 'Tylosine (INN-French)', 'Tylosinum (INN-Latin)', 'Tilosina (INN-Spanish)', 'TYLOSIN (MART.)', 'TYLOSIN [MART.]', 'TYLOSIN (USP-RS)', 'TYLOSIN [USP-RS]', 'Tylosin (USP:INN:BAN)', '2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', 'TYLOSIN (USP IMPURITY)', 'TYLOSIN [USP IMPURITY]', 'TYLOSIN (USP MONOGRAPH)', 'TYLOSIN [USP MONOGRAPH]', '(10E,12E)-(3R,4S,5S,6R,8R,14S,15R)-14-((6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxymethyl)-5-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-dimethylamino-beta-D-glucopyranosyl)oxy)-6-formylmethyl-3-hydroxy-4,8,12-trimethyl-9-oxoheptadeca-10,12-dien-15-olide', 'SR-05000002057', '(10E,12E)-(3R,4S,5S,6R,8R,14S,15R)-14-((6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxymethyl)-5-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-l-ribo-hexopyranosyl)-3-dimethylamino-beta-d-glucopyranosyl)oxy)-6-formylmethyl-3-hydroxy-4,8,12-trimet', 'Tylosin Base', 'Tylosinum (Latin)', '((2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-(3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy)-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl)methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', '[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', 'Tylan (TN)', 'Tylan 50', 'Tylosin A; Fradizine', 'Tylosin (USP/INN)', 'Tylan 200', 'TYLOSIN [INN]', 'TYLOSIN [MI]', 'SCHEMBL3081', 'BSPBio_003548', 'TYLOSIN [GREEN BOOK]', 'CHEMBL42743', 'SPECTRUM1505312', 'Tylovet 200 mg/mL Injection', 'SCHEMBL16931534', 'HY-B0519A', 'WBPYTXDJUQJLPQ-VMXQISHHSA-N', 'DTXCID001473373', 'HMS1922B22', 'HMS2093B11', 'Pharmakon1600-01505312', 'CCG-38343', 'LMPK04000004', 'NSC758961', 's5108', 'AKOS037515746', 'CS-3442', 'DB11475', 'NCGC00263955-02', 'Tylosin-d3 (100 Mug/mL in Methanol)', 'E713', 'Tylosin A 100 microg/mL in Acetonitrile', 'SBI-0206754.P001', 'Tylan 200 Injection, Tylan 50 Injection', 'C01457', 'D02490', 'AB00959655_03', 'AB00959655_04', 'Q411462', 'SR-05000002057-1', 'SR-05000002057-2', 'SR-05000002057-3', 'BRD-K37753391-046-03-2', '((2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl)oxy)-2-ethyl-14-hydroxy-5, 9,13-trimethyl-8, 16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl)methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', '[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', '2-[(4R,5S,6S,7R,9R,11E,13Z,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', 'Antibiotic obtained from cultures of Streptomyces fradiae, or the same substance produced by any other means', 'NSC-758961', 'MFCD09881413', '6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', '74610-55-2', 'Tylosin (tartrate)', 'tylosin tartrate', 'Pharmasin', 'Tylan soluble', 'Tylan injectable', 'Tylosin tartrate [MART.]', 'UNII-5P4625C51T', 'Tylosin tartrate [GREEN BOOK]', 'Tylosin tartrate [USP]', 'EINECS 215-781-5', 'Tylosin tartrate [WHO-DD]', 'DTXSID3045938', 'Tylosin, (2R,3R)-2,3-dihydroxybutanedioate (1:1)', '5P4625C51T', 'Tylosin tartrate (USP)', 'DTXCID1025938', 'CAS-74610-55-2', '1405-54-5', 'Tylosin Tartarte', '(2R,3R)-2,3-dihydroxybutanedioic acid;2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy', 'NCGC00095162-01', 'CHEMBL3189100', 'TYLOSIN TARTRATE [USP-RS]', 'HY-B0519', 'Tox21_111461', 'Tox21_113372', 's3162', 'AKOS030485973', 'CCG-213385', 'NSC 758961', 'TYLOSIN TARTRATE [USP MONOGRAPH]', 'D10033', 'Tylosin tartrate 1000 microg/mL in Acetonitrile', 'Tylosin tartrate, potency: >=800 units/mg tylosin', 'Q27262673', 'Tylosin tartrate, VETRANAL(TM), analytical standard', 'Tylosin tartrate, powder, BioReagent, suitable for cell culture', 'Tylosin', 'Tylosin (tartrate)', '74610-55-2']	915.51915	1.8335000000000103	both	mcebio	pluskal_mce_1D2_E4_id
KVKRYCAWRGWYNN-MBMZGMDYSA-N	KVKRYCAWRGWYNN	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)NCCCCCC(=O)NCc1c3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3ccc1)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCC(=O)NCc1c3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3ccc1)N=C2c1ccc(Cl)cc1	PROTAC BET Degrader-10	['PROTAC BET Degrader-10', 'SCHEMBL18380105', 'BDBM511629', 'US11059801, Compound dBET37', 'AKOS040757156', 'MS-31426', 'CID 124190914', 'HY-112718', 'CS-0062872', 'G17423', '6-(2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)-N-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)methyl)hexanamide', '1957234-97-7', 'PROTAC BET Degrader-10', 'PROTAC BET Degrader-10', '1957234-97-7']	782.24018	3.901460000000004	both	mcebio	pluskal_mce_1D2_E4_id
CMJCXYNUCSMDBY-ZDUSSCGKSA-N	CMJCXYNUCSMDBY	COC(=O)NC(C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1	COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1	Encorafenib	['Encorafenib', 'LGX818', '1269440-17-6', 'LGX-818', 'Braftovi', 'LGX 818', 'NVP-LGX818-NXA', 'Encorafenib (LGX818)', 'NVP-LGX-818-NXA', 'NVP-LGX818', 'UNII-8L7891MRB6', '8L7891MRB6', 'LGX-818(Encorafenib)', 'DTXSID00155347', 'methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate', 'Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester', '(S)-Methyl (1-((4-(3-(5-chloro-2-fluoro-3-(methylsulfonamido)phenyl)-1-isopropyl-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)propan-2-yl)carbamate', 'CARBAMIC ACID, N-((1S)-2-((4-(3-(5-CHLORO-2-FLUORO-3-((METHYLSULFONYL)AMINO)PHENYL)-1-(1-METHYLETHYL)-1H-PYRAZOL-4-YL)-2-PYRIMIDINYL)AMINO)-1-METHYLETHYL)-, METHYL ESTER', 'METHYL N-((2S)-1-((4-(3-(5-CHLORO-2-FLUORO-3-(METHANESULFONAMIDO)PHENYL)(-1-(PROPAN-2-YL)-1H-PYRAZOL-4-YL(PYRIMIDIN-2-YL)AMINO)PROPAN-2-YL)CARBAMATE', 'Methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate', 'Encorafenib [USAN:INN]', 'encorafenibum', 'Braftovi (TN)', 'ENCORAFENIB [MI]', 'Encorafenib(LGX-818)', 'ENCORAFENIB [INN]', 'ENCORAFENIB [JAN]', 'ENCORAFENIB [USAN]', 'ENCORAFENIB [WHO-DD]', 'Encorafenib (JAN/USAN/INN)', 'GTPL7908', 'SCHEMBL8228295', 'CHEMBL3301612', 'DTXCID7077838', 'ENCORAFENIB [ORANGE BOOK]', 'L01XE46', 'CMJCXYNUCSMDBY-ZDUSSCGKSA-N', 'BDBM221688', 'BCP08458', 'EX-A1587', 'MFCD25976758', 'NSC778304', 'NSC800093', 's7108', 'AKOS027254498', 'CCG-269960', 'DB11718', 'NSC-778304', 'NSC-800093', 'NCGC00378599-03', 'AC-30230', 'AS-35201', 'HY-15605', 'NS00072923', 'D11053', 'US9314464, 9', 'EN300-24699278', 'Q15409405', 'Methyl  N-((2S)-1-((4-(3-(5-chloro-2-fluoro-3-(methanesulfonamido)phenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)propan-2-yl)carbamate', 'A13226', 'Encorafenib', 'Encorafenib', '1269440-17-6']	539.151779	2.38714	both	mcebio	pluskal_mce_1D2_E4_id
ZBNZXTGUTAYRHI-UHFFFAOYSA-N	ZBNZXTGUTAYRHI	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Dasatinib	['Dasatinib', '302962-49-8', 'Sprycel', 'BMS-354825', 'Dasatinib anhydrous', 'BMS 354825', 'Dasatinib (anhydrous)', 'BMS354825', 'dasatinibum', 'N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE', 'anh. dasatinib', 'N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide', 'N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide', 'anhydrous dasatinib', 'Dasatinib (BMS-354825)', 'dasatinib (anh.)', 'N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide', 'BMS Dasatinib', 'UNII-X78UG0A0RN', 'X78UG0A0RN', 'DTXSID4040979', 'CHEBI:49375', 'NSC732517', 'NSC-759877', 'CHEMBL1421', 'DTXCID2020979', 'BMS-354825 HYDRATE', 'BMS 345825', 'NSC-732517', '5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)-', 'NCGC00181129-01', 'BMS 35482513', '5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-', 'BMS-354825-03', 'UNII-RBZ1571X5H', 'CHEBI:70839', 'C22H26ClN7O2S', 'DTXSID50235486', 'n-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide', 'SMR002529551', 'CAS-302962-49-8', 'NSC 759877', '302962-49-8 pound not863127-77-9', 'Dasatinib [USAN:INN]', '1N1', 'Kinome_3650', 'Dasatinib (JAN/INN)', 'DASATINIB [INN]', 'DASATINIB [MI]', 'n-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide', 'Sprycel (Bristol Meyers)', 'DASATINIB [WHO-DD]', 'SCHEMBL8226', 'Dasatinib,BMS-354825', 'MLS003915609', 'MLS004774145', 'MLS006010904', 'GTPL5678', 'BDBM13216', 'cid_3062316', 'Dasatinib (BMS-354825)?', 'DTXCID50157977', 'EX-A401', 'L01XE06', 'ZBNZXTGUTAYRHI-UHFFFAOYSA-N', '5-Thiazolecarboxamide, monohydrate', 'BCPP000263', 'HMS2043N05', 'HMS3244A05', 'HMS3244A06', 'HMS3244B05', 'HMS3265C19', 'HMS3265C20', 'HMS3265D19', 'HMS3265D20', 'HMS3654K05', 'HMS3744C11', 'Pharmakon1600-01502275', 'BCP01797', 'Tox21_112736', 'MFCD11046566', 'NSC759877', 'NSC800087', 's1021', 'AKOS015902363', 'Tox21_112736_1', 'BCP9000589', 'CCG-264779', 'CS-0100', 'DB01254', 'GS-6548', 'NSC-800087', 'SB17284', 'NCGC00181129-02', 'NCGC00181129-03', 'NCGC00181129-05', 'NCGC00181129-06', 'NCGC00181129-07', 'NCGC00181129-12', 'NCGC00181129-14', 'NCGC00181129-22', 'NCGC00481571-01', '2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide', 'AC-22749', 'BCB03_000715', 'HY-10181', 'N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide', 'AM20080877', 'D5949', 'FT-0650671', 'NS00001968', 'PA-3062316', 'SW208076-5', 'D-3307', 'D03658', 'EN300-123025', 'AB01273956-01', 'AB01273956-02', 'AB01273956_03', 'AR-270/43507994', 'Q419940', 'SR-00000000554', 'Q-101345', 'SR-00000000554-5', 'BRD-K49328571-001-05-1', 'BRD-K49328571-001-07-7', 'Z1546610486', 'N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl}amino)-1,3-thiazole-5-carboxamide', 'N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl)]-2-methyl-4-pyrimidinyl]amino)]-1,3-thiazole-5-carboxamide', 'Dasatinib - BMS-354825', 'EC-000.2122', 'BMS-354825;BMS354825;BMS 354825', '854001-07-3', 'Dasatinib (hydrochloride)', 'Dasatinib hydrochloride', 'Dasatinib HCl', 'N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;hydrochloride', 'BMS 354825 hydrochloride', 'SCHEMBL1705152', 'BMS-354825 HCl', 'HY-10181A', 'CCG-269880', 'CS-1585', 'BS-17648', 'S5254', 'D71049', 'BMS-354825 hydrochloride;BMS354825 hydrochloride;BMS 354825 hydrochloride', 'N-(2-Chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide hydrochloride', 'BMS-354825 (hydrochloride)', 'Dasatinib', 'Dasatinib (hydrochloride)', '854001-07-3']	487.155722	1.62697	both	mcebio	pluskal_mce_1D2_E4_id
IWUCXVSUMQZMFG-AFCXAGJDSA-N	IWUCXVSUMQZMFG	NC(=O)c1nn(C2OC(CO)C(O)C2O)cn1	NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1	ribavirin	"['ribavirin', '36791-04-5', 'Tribavirin', 'Rebetol', 'Virazole', 'Copegus', 'Vilona', 'Ribamidil', 'Ribasphere', 'Ribavirine', 'Viramid', 'Ribamidyl', 'RTCA', 'Varazid', 'Ribavirina', 'Ribavirinum', 'Cotronak', 'Ribamide', 'Virazid', '1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide', 'Ribavirin Mylan', 'Ribavirine [INN-French]', 'Ribavirinum [INN-Latin]', 'ICN-1229', 'Ribavirin Teva', 'Ribavirina [INN-Spanish]', 'Ribavirin BioPartners', 'SCH 18908', '1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide', 'DRG-0028', 'RBV', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-1,2,4-triazole-3-carboxamide', 'HSDB 6513', 'MFCD00058564', 'Ribavirin Teva Pharma B.V.', 'NSC-163039', 'UNII-49717AWG6K', 'BRN 0892462', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide', 'DTXSID8023557', 'CHEBI:63580', '49717AWG6K', 'ribofluranosyl carboxamide', '1H-1,2,4-Triazole-3-carboxamide, 1-beta-D-ribofuranosyl-', 'Rebetron', 'SCH-18908', 'Ribavirin Capsules', 'DTXCID603557', '1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide', 'Ribovirin', 'Ribavirin [USAN:USP:INN:BAN]', 'NSC 163039', 'NSC163039', '1,2,4-Triazole-3-carboxamide, 1-beta-D-ribofuranosyl-', 'Rebretron', 'Virazide', '1H-1,2,4-Triazole-3-carboxamide, 1-.beta.-D-ribofuranosyl-', 'Ribav', 'RIBAVIRIN COMPONENT OF PEGINTERFERON', 'Ribavirine (INN-French)', 'Ribavirinum (INN-Latin)', 'Ribavirina (INN-Spanish)', 'RTC', 'RIBAVIRIN (MART.)', 'RIBAVIRIN [MART.]', 'RIBAVIRIN (USP-RS)', 'RIBAVIRIN [USP-RS]', '1-(beta-D-Ribofuranosyl)-1,2,4-triazole-3-carboxamide', 'RIBAVIRIN (EP MONOGRAPH)', 'RIBAVIRIN [EP MONOGRAPH]', 'RIBAVIRIN (USP MONOGRAPH)', 'RIBAVIRIN [USP MONOGRAPH]', 'Ribavirin (USAN:USP:INN:BAN)', 'Ravanex', 'Ribacine', 'C-Virin', 'Ribasphere (TN)', 'Virazole (TN)', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide', 'SMR000058315', 'Copegus (TN)', 'Rebetol (TN)', 'SR-01000076112', '66510-90-5', 'Virazolee', 'Ribavirine;', 'Ribavirin,(S)', 'NCGC00015904-02', 'Ribavirin, antiviral', 'CAS-36791-04-5', 'RG-964', 'Ribavirin (Copegus)', 'RIBA', 'Ribavirin (Copegus)?', 'Ro-20-9963', 'Spectrum_001826', '4pb1', 'RIBAVIRIN [INN]', 'RIBAVIRIN [JAN]', 'RIBAVIRIN [MI]', 'RIBAVIRIN [HSDB]', 'RIBAVIRIN [USAN]', 'Prestwick3_000993', 'Spectrum3_001876', 'Spectrum4_001252', 'Spectrum5_002075', 'RIBAVIRIN [VANDF]', 'R-964', 'R 9644', 'RIBAVIRIN [WHO-DD]', 'SCHEMBL3727', '1-.beta.-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide', 'CHEMBL1643', 'Lopac0_001063', 'BSPBio_001085', 'BSPBio_003352', 'KBioGR_001804', 'KBioSS_002331', 'RIBAVIRIN [EMA EPAR]', 'cid_37542', 'MLS000028486', 'MLS002222317', 'DivK1c_000782', 'SPECTRUM1503938', 'Ribavirin (JP17/USP/INN)', 'BPBio1_001195', 'GTPL6842', 'RIBAVIRIN [ORANGE BOOK]', '1-.beta.-D-Ribofuranosyl-1,2,4-triazolo-3-carboxamide', 'HMS502H04', 'KBio1_000782', 'KBio2_002328', 'KBio2_004896', 'KBio2_007464', 'KBio3_002854', 'J05AP01', 'IWUCXVSUMQZMFG-AFCXAGJDSA-N', 'NINDS_000782', 'HMS2090L15', 'HMS2094O09', 'HMS2098G07', 'HMS2232P07', 'HMS3263E08', 'HMS3715G07', 'Pharmakon1600-01503938', 'HY-B0434', 'Tox21_110259', 'Tox21_200967', 'Tox21_501063', 'BDBM50154375', 'CCG-38985', 'HB4522', 'NSC758650', 's2504', 'AKOS001715163', 'Tox21_110259_1', 'DB00811', 'GS-3572', 'LP01063', 'NSC-758650', 'SDCCGSBI-0051033.P004', 'IDI1_000782', 'SMP1_000261', 'NCGC00090726-01', 'NCGC00090726-03', 'NCGC00090726-04', 'NCGC00090726-05', 'NCGC00090726-06', 'NCGC00090726-07', 'NCGC00090726-08', 'NCGC00090726-09', 'NCGC00090726-12', 'NCGC00090726-25', 'NCGC00090726-30', 'NCGC00258520-01', 'NCGC00261748-01', '252269-50-4', 'AS-34178', 'BCP0726000138', 'SBI-0051033.P003', 'AB00430481', 'EU-0101063', 'NS00009126', 'R0077', 'EN300-59237', 'D00423', 'AB00430481-15', 'AB00430481-16', 'AB00430481_17', 'AB00430481_18', '1-beta-Ribofuranosyl-1,2,4-triazole-3-carboamide', 'A823370', 'Q421862', 'Ribavirin 100 microg/mL in Acetonitrile:Methanol', 'SR-01000721904', '1-b-d-ribofuranosyl-1,2,4-triazole-3-carboxamide', '1-ss-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide', 'SR-01000076112-2', 'SR-01000076112-3', 'SR-01000076112-4', 'SR-01000721904-2', '1-Beta-D-ribofuranosyl-1,2,4-triazolo-3-carboxamide', 'BRD-K60369935-001-02-7', 'BRD-K60369935-001-18-3', 'SR-01000076112-11', '1-?-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide', 'Ribavirin, British Pharmacopoeia (BP) Reference Standard', 'Z594284196', '1-(beta -D-ribofuranosyl)-1,2,4-triazole-3-carboxamide', '1-beta-d-ribofuranosyl-1h-1,2, 4-triazole-3-carboxamide', 'Ribavirin, European Pharmacopoeia (EP) Reference Standard', 'Ribavirin, United States Pharmacopeia (USP) Reference Standard', 'Ribavirin, Pharmaceutical Secondary Standard; Certified Reference Material', '1-beta-<span class=""DL"">D</span>-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide', '1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide', 'ribavirin', 'Ribavirin', '36791-04-5']"	244.080769	-3.06621	negative	mcebio	pluskal_mce_1D2_E4_id
BPRHUIZQVSMCRT-VEUZHWNKSA-N	BPRHUIZQVSMCRT	CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O	CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	Rosuvastatin	['Rosuvastatin', '287714-41-4', 'Creston', 'X-Plended', 'Rosuvastatin calcium', 'ZD4522', 'Rosuvastatin [INN]', 'ZD-4522', 'UNII-413KH5ZJ73', 'Rosuvastatin (INN)', 'CHEBI:38545', 'HSDB 7317', '413KH5ZJ73', 'CHEMBL1496', 'DTXSID8048492', 'ZD 4522', '(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid', '(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid', '(3R,5S,E)-7-(4-(4-Fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-, (3R,5S,6E)', '(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, (3R,5S,6E)-', '(3R,5S,6E)-7-(4-(4-FLUOROPHENYL)-6-ISOPROPYL-2-(METHYL(METHYLSULFONYL)AMINO)PYRIMIDIN-5-YL)-3,5-DIHYDROXYHEPT-6-ENOIC ACID', '(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid', '(E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl](3R,5S)-3,5-dihydroxyhept-6-enoic acid', '6-HEPTENOIC ACID, 7-(4-(4-FLUOROPHENYL)-6-(1-METHYLETHYL)-2-(METHYL(METHYLSULFONYL)AMINO)-5-PYRIMIDINYL)-3,5-DIHYDROXY-, (3R,5S,6E)-', 'Creston (TN)', 'Rosuvastatin [INN:BAN]', 'rosuvastatinum', 'Rosuvastatina', '(3R,5S,6E)-7-(4-(4-fluorophenyl)-2-(methyl(methylsulfonyl)amino)-6-(propan-2-yl)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid', 'Spectrum5_001695', 'ROSUVASTATIN [MI]', 'ROSUVASTATIN [HSDB]', 'SCHEMBL2520', 'ROSUVASTATIN [VANDF]', 'BSPBio_003429', 'ROSUVASTATIN [WHO-DD]', 'SCHEMBL154400', 'SPECTRUM1505213', 'GTPL2954', 'BDBM18372', 'CHEBI:93454', 'C10AA07', 'DTXCID90820057', 'BPRHUIZQVSMCRT-VEUZHWNKSA-N', 'HMS1922N09', 'CCG-40119', 'HY-17504A', 'MFCD18783208', 'AKOS000280777', 'AM84890', 'DB01098', 'NCGC00178070-01', 'AC-30585', 'AS-12247', 'SBI-0206727.P001', 'S5072', 'A24862', 'D08492', 'EN300-370268', 'EN300-20321882', 'Q415159', 'BRD-K82941592-001-01-3', 'BRD-K82941592-238-02-9', '(3R,5S)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid', '(3R,5S)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid', '(3R,5S)-trans-7-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid', '(3R,5S,6E)-7-[4-(4-Fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid', '(E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl](3R,5S)-3,5-dihydroxyhept-6enoic acid', '(E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-(3R,5S)-3,5-dihydroxyhept-6-enoic acid', '1354641-88-5', '7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl-methylsulfonyl-amino)-pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid;Rosuvastatin;Rosuvastatin Acid', 'E-(7-{2-(N-methyl-N-methanesulfonylamino)-4-(4-fluorophenyl)-6-isopropyl-pyrimidin-5-yl}-(3R,5S)-3,5-dihydroxy-hept-6-enoic acid]', 'E-7-[2-(N-methyl-N-methanesulfonylamino)-4-(4-fluorophenyl)-6-isopropyl-pyrimidin-5-yl]-(3R,5S)-3,5-dihydroxyhept-6-enoic acid', 'FBI', '(3R,5R)-Rosuvastatin', '147098-20-2', 'Rosuvastatin (Calcium)', '(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid', 'calcium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate', 'Rosuvastatin hemicalcium;ZD 4522 Calcium', 'AKOS034831613', '(3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl])-3,5-dihydroxyhept-6-enoic acid hemicalcium salt', 'Rosuvastatin hemicalcium; ZD 4522 Calcium', 'Rosuvastatin', 'Rosuvastatin (Calcium)', '147098-20-2']	481.168285	1.5316500000000002	both	mcebio	pluskal_mce_1D2_E5_id
AFSDNFLWKVMVRB-UHFFFAOYSA-N	AFSDNFLWKVMVRB	O=c1oc2c3c(cc(O)c2O)c(=O)oc2c3c1cc(O)c2O	O=c1oc2c3c(cc(O)c2O)c(=O)oc2c3c1cc(O)c2O	ellagic acid	"['ellagic acid', '476-66-4', 'Benzoaric acid', 'Elagostasine', 'Lagistase', 'Eleagic acid', 'Alizarine Yellow', '2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione', 'Gallogen', 'Llagic acid', 'Acido elagico', 'Acidum ellagicum', 'Ellagicacid', 'Acide ellagique', 'Gallogen (astringent)', 'C.I. 55005', 'C.I. 75270', 'CCRIS 774', 'Ellagsaeure', 'Ellagate', 'UNII-19YRN3ZS9P', 'EINECS 207-508-3', '19YRN3ZS9P', 'NSC407286', 'Gallogen, astringent', 'NSC 407286', 'NSC 656272', 'NSC-407286', 'NSC-656272', 'Acide ellagique [INN-French]', 'BRN 0047549', 'CHEBI:4775', 'MLS000069632', 'DTXSID2020557', 'HSDB 7574', 'MFCD00006914', 'NSC656272', ""4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone"", 'CHEMBL6246', '2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione', 'SMR000058244', 'DTXCID60557', ""Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-delta-lactone"", '5-19-07-00108 (Beilstein Handbook Reference)', '(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-', '2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)-(1)benzopyran-5,10-dione', 'tetrahydroxy[?]dione', 'NCGC00017245-02', '6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione', 'Gallogen (VAN)', 'Acide ellagique (INN-French)', 'Acid, Benzoaric', 'Pomegranate juice', '[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-', '2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione', 'Acid, Ellagic', 'Ellagic acid [INN:DCF]', 'CAS-476-66-4', 'Acido elagico [INN-Spanish]', 'Acidum ellagicum [INN-Latin]', 'SR-01000721925', 'Benzoarate', 'Eleagate', 'Ellagic', 'Llagate', '2,3,7,8-tetrahydroxychromeno(5,4,3-cde)chromene-5,10-dione', 'ellagic-acid', 'Elleagic acid', 'Elagic Acid', '2zjw', 'REF', 'Ellagic acid, 96%', 'Spectrum_001194', 'Spectrum2_000905', 'Spectrum3_001535', 'Spectrum4_000750', 'Spectrum5_000959', 'ELLAGIC ACID [MI]', 'ELLAGIC ACID [INN]', 'ELLAGIC ACID [HSDB]', 'ELLAGIC ACID [INCI]', 'Oprea1_032884', 'SCHEMBL20429', 'BSPBio_002950', 'KBioGR_001080', 'KBioSS_001674', 'MLS006011868', 'BIDD:ER0482', 'BIDD:GT0565', 'SPECTRUM1502245', 'SPBio_000750', 'ELLAGIC ACID [WHO-DD]', 'BDBM4078', 'LTK-20', 'SCHEMBL19184504', 'BCBcMAP01_000154', 'cid_5281855', 'GTPL13035', 'KBio2_001674', 'KBio2_004242', 'KBio2_006810', 'KBio3_002450', 'Ellagic acid, analytical standard', 'HMS1921N20', 'HMS3673M09', 'Pharmakon1600-01502245', 'BCP10830', 'HY-B0183', 'TNP00132', 'Tox21_110805', 'CCG-36358', 'NSC758198', 's1327', 'Ellagic acid, >=96.0% (HPCE)', 'AKOS004120045', 'Tox21_110805_1', 'CS-2067', 'DB08846', 'NSC-758198', 'SDCCGMLS-0066664.P001', 'SMP1_000111', 'NCGC00017245-01', 'NCGC00017245-03', 'NCGC00017245-04', 'NCGC00017245-05', 'NCGC00017245-06', 'NCGC00017245-07', 'NCGC00017245-08', 'NCGC00017245-09', 'NCGC00017245-10', 'NCGC00017245-12', 'NCGC00094975-01', 'NCGC00094975-02', 'NCGC00094975-03', 'NCGC00094975-04', 'NCGC00178375-01', '1ST40019', 'AC-11647', 'AC-30710', 'AS-35095', 'CI 55005', 'CI 75270', 'NCI60_003869', 'SY075791', 'SBI-0051742.P002', 'E0375', 'Ellagic Acid, Dihydrate - CAS 476-66-4', 'FT-0603405', 'NS00015154', 'MLS-0066664.0001', 'AB00052292_11', 'AB00052292_12', 'EN300-6472707', 'A872094', 'Q422044', 'SR-01000721925-3', 'SR-01000721925-4', 'SR-01000721925-5', 'SR-01000721925-6', 'SR-01000721925-7', 'W-202834', 'BRD-K30466858-001-05-4', 'Ellagic acid, primary pharmaceutical reference standard', ""Diphenic acid,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone"", '2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione #', ""4,4',5,5',6,6'-Hexahydrodiphenic acid 2,6,2',6'-dilactone"", ""Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone"", '[1]Benzopyrano[5,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-', '2,3,7,8-Tetrahydroxy(1)-benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione', '2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)-benzopyran-5,10-dione', '2,3,7,8-Tetrahydroxy-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione', '2,3,7,8-TETRAHYDROXY-CHROMENO[5,4,3-CDE]CHROMENE-5,10-DIONE', '2,3,7,8-Tetrahydroxy[1]benzopyrano-[5,4,3-cde][1]benzopyran-5,10-dione', ""(1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-delta-lactone"", ""[1,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone"", ""(1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone"", '122328-15-8', '6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione', '6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione', '6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione', 'BBL009292', 'STK801964', 'ellagic acid', 'Ellagic acid', '476-66-4']"	302.006267	-0.02232	negative	mcebio	pluskal_mce_1D2_E5_id
BHQCQFFYRZLCQQ-OELDTZBJSA-N	BHQCQFFYRZLCQQ	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	cholic acid	['cholic acid', '81-25-4', 'Cholalic acid', 'cholate', 'Colalin', 'Cholalin', 'Cholsaeure', 'Cholbam', 'cholicacid', 'kolbam', 'NSC-6135', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid', 'Cholic acid, 5beta-', '3,7,12-Trihydroxycholanic acid', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid', 'Cholic acid [USAN]', 'HSDB 982', '(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'SODIUM CHOLATE', 'UNII-G1JO7801AE', 'MFCD00003672', 'CCRIS 1626', 'G1JO7801AE', 'CHEBI:16359', 'EINECS 201-337-8', '(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)-', 'BRN 2822009', 'TERPENES AND TERPENOIDS', 'CHEMBL205596', 'DTXSID6040660', 'NSC6135', 'EC 201-337-8', '3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate', '4-10-00-02072 (Beilstein Handbook Reference)', '17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol', '129874-08-4', 'CHD', 'Cholic acid (USAN)', 'orphacol', '3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholan-24-oic acid', '5beta-Cholan-24-oic acid, 3alpha,7alpha,12alpha-trihydroxy-', 'C24H40O5', '3,7,12-Trihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,12alpha)-', '3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha)', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-', 'Cholic acid (sodium)', '4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'CHOLIC ACID (USP-RS)', 'CHOLIC ACID [USP-RS]', 'CHOLIC ACID (EP IMPURITY)', 'CHOLIC ACID [EP IMPURITY]', '(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid', '(3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)-', '(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', 'SMR000112165', 'Colalin (VAN)', 'Cholsaeure [German]', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', '361-09-1', 'URSODEOXYCHOLIC ACID IMPURITY B (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY B [EP IMPURITY]', 'Cholalate', 'OrphacolReg', 'cholic-acid', 'Orphacol&Reg;', '5b-Cholate', '5b-Cholic acid', 'CholsA currencyure', 'Cholbam (TN)', 'Cholic acid (8CI)', '5.beta.-Cholic acid', 'Spectrum5_002005', 'CHOLIC ACID [MI]', '3alpha,7alpha,12alpha-Trihydroxycholanic acid', 'bmse000650', 'CHOLIC ACID [FCC]', 'CHOLIC ACID [JAN]', 'CHOLIC ACID [HSDB]', 'BIDD:PXR0196', 'SCHEMBL27461', 'GTPL609', '3.alpha.,7.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid', 'MLS001066422', 'MLS002207051', 'CHOLIC ACID [WHO-DD]', '3a,7a,12a-Trihydroxycholanate', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid', 'CHOLIC ACID [EMA EPAR]', 'DTXCID4020660', 'BDBM21680', '3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure [German]', 'CHOLIC ACID [ORANGE BOOK]', 'HMS2268L18', '3a,7a,12a-Trihydroxy-b-cholanate', '3a,7a,12a-Trihydroxycholanic acid', 'HY-N0324', '3a,7a,12a-Trihydroxy-5b-cholanate', '5b-Cholanic acid-3a,7a,12a-triol', 'LMST04010001', 's3742', '3a,7a,12a-Trihydroxy-5b-cholanoate', '3a,7a,12a-Trihydroxy-beta-cholanate', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid (Cholic Acid)', 'AKOS005622502', '3a,7a,12a-Trihydroxy-b-cholanic acid', 'CCG-268746', 'CS-6608', 'DB02659', '3a,7a,12a-Trihydroxy-5A-cholanic acid', '3a,7a,12a-Trihydroxy-5b-cholanic acid', 'NCGC00142384-03', '3a,7a,12a-Trihydroxy-5b-cholanoic acid', '3a,7a,12a-Trihydroxy-beta-cholanic acid', '4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid', 'AS-69849', 'BP-30084', '3a,7a,12a-Trihydroxy-5b-cholan-24-oate', 'Cholic acid, Vetec(TM) reagent grade, 98%', 'NS00010900', 'Cholic acid, from ox or sheep bile, >=98%', '3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid', 'C-5900', 'C00695', 'D10699', 'EN300-6766788', 'A830252', 'Q287415', 'SR-01000765698', '3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid', 'SR-01000765698-4', '3.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid', '3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxycholansaeure', '3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanic acid', '3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanoic acid', 'Z1954806455', '3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate', 'Cholic acid, British Pharmacopoeia (BP) Reference Standard', 'Cholic acid, European Pharmacopoeia (EP) Reference Standard', '17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol', '5.beta.-Cholan-24-oic acid,7.alpha.,12.alpha.-trihydroxy-', '5beta-Cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7CI)', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol 5beta-Cholic acid', 'Cholic acid, 500 mug/mL in methanol, certified reference material', 'Cholic acid, United States Pharmacopeia (USP) Reference Standard', '17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol', '3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxy-5-.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy-', '(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid sodium salt', '(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid', '17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.alpha.,12.alpha.-triol', '3,7,12-Trihydroxy-cholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9CI)', 'Cholan-24-oic acid,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', '(4R)-4-((3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', '(R)-4-((3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '10321-98-9', 'CHOLAN-24-OIC ACID, 3,7,12-TRIHYDROXY-, (3-.ALPHA.,5-.BETA.,7-.ALPHA.,12-.ALPHA.)-', '(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxycholan-24-oic acid', 'BBL029799', 'STK801993', 'cholic acid', 'Cholic acid', '81-25-4']	408.287574	3.4487000000000023	both	mcebio	pluskal_mce_1D2_E5_id
XVZSXNULHSIRCQ-UHFFFAOYSA-N	XVZSXNULHSIRCQ	O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1	O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1	4906-68-7	"['4906-68-7', ""5-Bromo-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", '3-Bromo-5-phenyl salicylic acid', 'AKR1C1-IN-1', '3-bromo-2-hydroxy-5-phenylbenzoic acid', '3-bromo-5-phenylsalicylic acid', 'NSC-109116', 'CHEMBL387536', '5-bromo-4-hydroxybiphenyl-3-carboxylic acid', ""5-BROMO-4-HYDROXY-(1,1'-BIPHENYL)-3-CARBOXYLIC ACID"", '3-Bromo-5-phenylsalicylc acid', '3-bromo-5-phenylsalicyclic acid', 'NSC109116', 'SCHEMBL18319714', 'DTXSID70296397', 'XVZSXNULHSIRCQ-UHFFFAOYSA-N', 'BDBM50219490', 'AKOS005151372', 'LG-0054', 'DB-252391', 'HY-114009', 'CS-0064859', 'S0764', 'E76500', ""5-Bromo-4-hydroxy-[1,1'-biphenyl]-3-carboxylicacid"", '4906-68-7', 'AKR1C1-IN-1', '4906-68-7']"	291.973506	2.6227600000000004	negative	mcebio	pluskal_mce_1D2_E5_id
VRXFDHAGFYWGHT-UHFFFAOYSA-N	VRXFDHAGFYWGHT	CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	desethylamodiaquine	['desethylamodiaquine', '79352-78-6', 'Monodesethylamodiaquine', 'N-DESETHYL AMODIAQUINE', 'N-desethylamodiaquine', '4-((7-Chloroquinolin-4-yl)amino)-2-((ethylamino)methyl)phenol', 'N-Desethyl amodiaquine diHCl', 'DESETHYL AMODIAQUINE', 'BY36SG7NP9', 'CHEMBL1235', '4-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol', 'N-MONODESETHYLAMODIAQUINE (DEAQ)', 'Phenol, 4-((7-chloro-4-quinolinyl)amino)-2-((ethylamino)methyl)-', 'bidesethylamodiaquine', '4-((7-Chloro-4-quinolinyl)amino)-2-((ethylamino)methyl)phenol', 'UNII-BY36SG7NP9', '(Discontinued see D288826)', 'SCHEMBL14067597', '2-(Aminomethyl)-4-[(7-Chloro-4-Quinolinyl)amino]Phenol', 'DTXSID20229630', 'BCP34368', 'BDBM50056190', 'AKOS025401980', 'SB73009', 'AC-27753', 'MS-24901', 'HY-128554', 'CS-0095816', 'F82403', 'A933931', '4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl-phenol', '4-[(7-chloro-4-quinolyl)amino]-2-(ethylaminomethyl)phenol', '4-((7-CHLORANYLQUINOLIN-4-YL)AMINO)-2-(ETHYLAMINOMETHYL)PHENOL', 'N-Desethyl Amodiaquine-d5?Phenol,2-(aminomethyl)-4-[(7-chloro-4-quinolinyl)amino]-', 'FT-0665940', '79049-30-2', 'N-Desethyl amodiaquine dihydrochloride', '4-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol;dihydrochloride', 'N-Desethylamodiaquine-D5 dihydrochloride', 'Monodesethylamodiaquine Dihydrochloride', '4-((7-Chloroquinolin-4-yl)amino)-2-((ethylamino)methyl)phenol dihydrochloride', 'N-Desethyl Amodiaquine Hydrochloride', 'N-desethyl Amodiaquine HCl', 'DTXSID30670073', 'HY-128554A', 'AS-78689', 'CS-0095818', 'E85751', '4-[(7-Chloroquinolin-4-yl)amino]-2-[(ethylamino)methyl]phenol--hydrogen chloride (1/2)', 'desethylamodiaquine', 'N-Desethyl amodiaquine dihydrochloride', '79049-30-2']	327.11384	2.740140000000001	both	mcebio	pluskal_mce_1D2_E5_id
KPBZROQVTHLCDU-UHFFFAOYSA-N	KPBZROQVTHLCDU	CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1	CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1	Clevidipine	"['Clevidipine', '167221-71-8', 'Clevidipine butyrate', 'Cleviprex', 'Clevelox', 'rac-Clevidipine', 'Clevidepine', 'Clevidepine butyrate', '166432-28-6', 'UNII-19O2GP3B7Q', '19O2GP3B7Q', '3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-[(1-oxobutoxy)methyl] ester', 'DTXSID6057661', 'Methyl (1-oxobutoxy)methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dime thyl-3,5-pyridinedicarboxylate', 'H 324/38', '3-((butyryloxy)methyl) 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Methyl (1-oxobutoxy)methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'DTXCID7031450', 'H324/38', 'H-324/38', '3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, methyl (1-oxobutoxy)methyl ester', 'CLEVIDIPINE (MART.)', 'CLEVIDIPINE [MART.]', '(Butanoyloxy)methyl methyl (4RS)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', ""butyroxymethyl methyl 4-(2',3'-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate"", 'METHYL 5-{[(BUTANOYLOXY)METHOXY]CARBONYL}-4-(2,3-DICHLOROPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE', 'SR-01000945183', 'Clevidipine [USAN:INN]', 'clevidipinum', 'clevipidine', 'Clevidipino', 'Cleviprex (TN)', '3,5-PYRIDINEDICARBOXYLIC ACID, 4-(2,3-DICHLOROPHENYL)-1,4-DIHYDRO-2,6-DIMETHYL-, 3-METHYL 5-((1-OXOBUTOXY)METHYL) ESTER', '3-[(Butyryloxy)methyl] 5-Methyl 4-(2,3-Dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Clevidipine [INN]', 'Cleviprex (Clevidipine)', 'CLEVIDIPINE [MI]', 'Clevidipine (USAN/INN)', 'CLEVIDIPINE [USAN]', 'CLEVIDEPINE [VANDF]', 'CLEVIDIPINE [VANDF]', 'CLEVIDIPINE [WHO-DD]', '4-(2,3-Dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic Acid 3-Methyl 5-[(1-Oxobutoxy)methyl] Ester', 'SCHEMBL115522', 'GTPL7468', 'Clevidipine Butyrate;Clevidipine', 'CHEMBL1237132', 'C08CA16', 'CLEVIDIPINE [ORANGE BOOK]', 'CHEBI:135738', 'KPBZROQVTHLCDU-UHFFFAOYSA-N', 'HMS3604H21', 'HMS3651G10', 'HMS3884L03', 'AMY22141', 'BCP22676', 'BCP22687', 'EX-A2898', 'CLEVIDEPINE BUTYRATE [VANDF]', 'CLEVIDIPINE BUTYRATE [VANDF]', 'Tox21_113923', 'BDBM50088387', 'MFCD00940070', 's2080', 'AKOS015896325', 'CCG-269294', 'CS-1427', 'DB04920', 'NCGC00262928-01', 'AC-24370', 'AS-19935', 'CLEVIDIPINE BUTYRATE [ORANGE BOOK]', 'HY-17436', 'C3503', 'CAS-167221-71-8', 'FT-0659562', 'FT-0688416', 'NS00040661', 'SW220087-1', 'D08892', 'EN300-119519', 'AB01566888_01', 'A810832', 'J-520103', 'Q5132338', 'SR-01000945183-1', 'SR-01000945183-2', 'Z1521553844', '4-(2,3-Dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic Aicd 3-[(Butyryloxy)methyl] 5-Methyl Ester', ""Butyroxymethyl methyl 4-(2',3'-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylat"", 'O3-(butanoyloxymethyl) O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'DB-064636', 'Clevidipine', 'Clevidipine', '167221-71-8']"	455.090243	4.190490000000003	negative	mcebio	pluskal_mce_1D2_E5_id
AFZMAZIUJNBBML-CCDOOBSISA-N	AFZMAZIUJNBBML	CCOC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=O)C=CC(C)CC2CCC(O)C(OC)C2)CCC1C	CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C/[C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC[C@H]1C	Seco Rapamycin ethyl ester	['Seco Rapamycin ethyl ester', 'MS-31756', 'HY-133770', 'CS-0130807', 'G17478', 'ethyl (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15,19-pentaenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate', 'Seco Rapamycin ethyl ester', 'Seco Rapamycin ethyl ester', None]	941.586442	6.984400000000008	both	mcebio	pluskal_mce_1D2_E5_id
SWOVVKGLGOOUKI-ZHGGVEMFSA-N	SWOVVKGLGOOUKI	CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2=O	CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O	Triptonide	"['Triptonide', '38647-11-9', '(-)-triptonide', 'Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione,3b,4,4a,7a,7b,8b,9,10-octahydro-8b-methyl-6a-(1-methylethyl)-,(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-', 'NSC 165677', ""(5bS,6aS,7aS,8aS,9aS,9bS,10aS,10bS)-8a-Isopropyl-10b-methyl-1,5b,6,6a,8a,9a,9b,10b-octahydrotris(oxireno)[2',3':4b,5;2'',3'':6,7;2''',3''':8a,9]phenanthro[1,2-c]furan-3,8(2H,5H)-dione"", ""(5bS,6aS,7aS,8aS,9aS,9bS,10aS,10bS)-8a-isopropyl-10b-methyl-2,5,5b,6,6a,9a,9b,10b-octahydrotris(oxireno)[2',3':4b,5;2'',3'':6,7;2''',3''':8a,9]phenanthro[1,2-c]furan-3,8(1H,8aH)-dione"", 'Triptolide,14-deoxy-14-oxo', 'Spectrum_001724', 'SpecPlus_000568', 'Spectrum2_000477', 'Spectrum5_001806', 'KBioSS_002204', 'DivK1c_006664', 'SPBio_000614', 'CHEMBL205190', 'SCHEMBL4884926', 'Triptonide, >=98% (HPLC)', 'KBio1_001608', 'KBio2_002204', 'KBio2_004772', 'KBio2_007340', 'Triptolide, 14-deoxy-14-oxo-', 'CHEBI:132267', 'SWOVVKGLGOOUKI-ZHGGVEMFSA-N', 'DTXSID801317412', 'BCP26007', 'EX-A7744', 'CCG-38708', 'NSC165677', 's9416', 'AKOS015896754', 'CS-0318', 'NSC-165677', 'HY-32736', 'NCI60_001273', 'Q-100449', '(1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione', '(1S,2S,4S,5S,7S,9S,11S,13S)-7-ISOPROPYL-1-METHYL-3,6,10,16-TETRAOXAHEPTACYCLO[11.7.0.0(2),?.0(2),?.0?,?.0?,(1)(1).0(1)?,(1)?]ICOS-14(18)-ENE-8,17-DIONE', '(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-methyl-3b,4,4a,7a,7b,8b,9,10-octahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione', 'MFCD00210566', 'PG 492', 'NSC 165677;PG 492', 'NSC 165677; PG 492', 'Triptonide', 'Triptonide', '38647-11-9']"	358.141638	1.3113	missing	mcebio	pluskal_mce_1D2_E5_id
QSRAJVGDWKFOGU-WBXIDTKBSA-N	QSRAJVGDWKFOGU	C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)C3	C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3	Rebaudioside C	['Rebaudioside C', '63550-99-2', 'RebaudiosideC', 'UNII-FE0M8Z5L2E', 'FE0M8Z5L2E', 'REBC', 'CCRIS 6120', '(-)-Rebaudioside C', 'FEMA NO. 4720', 'REBAUDIOSIDE C, (-)-', 'DTXSID301019859', 'Rebaudioside-C', 'REBAUDIOSIDE C [MI]', 'DTXCID801477729', 'HY-N0467', 'AKOS027250690', 'NCGC00390521-01', '1ST40343', 'AS-56464', 'Q27277943', 'KAUR-16-EN-18-OIC ACID, 13-((O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-.BETA.-D-GLUCOPYRANOSYL)OXY)-, .BETA.-D-GLUCOPYRANOSYL ESTER, (4.ALPHA.)-', 'KAUR-16-EN-18-OIC ACID, 13-((O-6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->2)-O-(beta-D-GLUCOPYRANOSYL-(1->3))-beta-D-GLUCOPYRANOSYL)OXY)-, beta-D-GLUCOPYRANOSYL ESTER, (4alpha)-', 'Kaur-16-en-18-oic acid, 13-[(O-6-deoxy-?-L-mannopyranosyl-(1?2)-O-[?-D-glucopyranosyl-(1?3)]-?-D-glucopyranosyl)oxy]-, ?-D-glucopyranosyl ester, (4?)-; Dulcoside B; Rebaudioside C', 'MFCD30188121', 'Dulcoside B', 'Rebaudioside C', 'Rebaudioside C', '63550-99-2']	950.435874	-4.086299999999979	negative	mcebio	pluskal_mce_1D2_E5_id
QZWYXEBIQWJXAR-UHFFFAOYSA-N	QZWYXEBIQWJXAR	O=C1N=C2C=CC=CN2C12Cc1ccccc1C2	O=C1N=C2C=CC=CN2C12Cc1ccccc1C2	887603-94-3	"['887603-94-3', 'ZSET1446', 'ST-101', 'ZSET-1446', 'ST101', ""1',3'-Dihydro-2H-spiro[imidazo[1,2-a]pyridine-3,2'-inden]-2-one"", ""Spiro(imidazo(1,2-a)pyridine-3(2H),2'-(2H)inden)-2-one, 1',3'-dihydro-"", '7TTT61784C', ""spiro[1,3-dihydroindene-2,3'-imidazo[1,2-a]pyridine]-2'-one"", 'UNII-7TTT61784C', ""Spiro[imidazo[1,2-a]pyridine-3(2H),2'-[2H]inden]-2-one, 1',3'-dihydro-"", 'SCHEMBL543559', 'CHEMBL4297437', 'ST101;ZSET-1446', 'BCP33073', 'ST 101(ZSET1446)', 'MFCD09970869', 'AKOS027335735', 'CS-6039', 'DB12621', 'SB18912', 'HY-11013', 'MS-23373', 'SY264852', 'NS00068496', 'F50512', 'Q27268838', 'ST-101; ZSET1446; ST101; ZSET 1446; ST 101', ""1',3'-Dihydrospiro[imidazo[1,2-a]pyridine-3(2H),2'-[2H]inden]-2-one"", '1 inverted exclamation mark ,3 inverted exclamation mark -Dihydro-2H-spiro[imidazo[1,2-a]pyridine-3,2 inverted exclamation mark -inden]-2-one', 'A13764', '1,3-DIHYDRO-2H-SPIRO[IMIDAZO[1,2-A]PYRIDINE-3,2-INDEN]-2-ONE', '887603-94-3', 'ZSET1446', '887603-94-3']"	236.094963	1.73878	positive	mcebio	pluskal_mce_1D2_E5_id
KNQGIFUBCFRGDB-UHFFFAOYSA-N	KNQGIFUBCFRGDB	CCc1ccccc1-n1c(COc2ccccc2C)nnc1SCC(N)=O	CCc1ccccc1-n1c(COc2ccccc2C)nnc1SCC(N)=O	A2ti-1	['A2ti-1', '570390-00-0', 'A2ti-1?', 'AKOS000801941', '2-[[4-(2-ethylphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide', 'MS-26274', 'HY-136465', 'CS-0129702', 'G13241', 'A2ti-1', 'A2ti-1', '570390-00-0']	382.146347	2.36996	positive	mcebio	pluskal_mce_1D2_E6_id
MVUPJRHPAMCBQJ-UHFFFAOYSA-N	MVUPJRHPAMCBQJ	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1	APS6-45	['APS6-45', '2188236-41-9', '4-(4-(3-(2-fluoro-5-(perfluoropropan-2-yl)phenyl)ureido)phenoxy)-N-methylpicolinamide', '4-[4-[[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide', 'SCHEMBL19878582', 'MVUPJRHPAMCBQJ-UHFFFAOYSA-N', 'APS6-45?', 'EX-A8539', 'AKOS040759549', 'AC-36939', 'MS-30044', 'HY-124944', 'CS-0089605', 'G17545', '4-[4-({[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', 'APS6-45', 'APS6-45', '2188236-41-9']	548.109466	4.5105400000000015	both	mcebio	pluskal_mce_1D2_E6_id
VVIAGPKUTFNRDU-ABLWVSNPSA-N	VVIAGPKUTFNRDU	Nc1nc(=O)c2c(NCC(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1	Nc1nc(=O)c2c(NCC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1	58-05-9	['58-05-9', 'Folinic acid', 'leucovorin', '5-Formyltetrahydrofolic acid', 'Folinic acid-SF', 'Welcovorin', 'Acide folinique', '5-Formyl-5,6,7,8-tetrahydrofolic acid', 'folinate', 'N5-Formyltetrahydrofolic acid', 'Leucal', 'N5-Formyl-5,6,7,8-tetrahydrofolic acid', 'Q573I9DVLP', '5-Formyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid', '5-formyltetrahydrofolate', '10-Formyl-7,8-dihydrofolic acid', 'CHEBI:15640', '(5-formyl-5,6,7,8-tetrahydropteroyl)glutamate', 'L-Glutamic acid, N-(4-(((2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-', 'HSDB 6544', 'N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid', 'Leucoverin', '1492-18-8', '[3H]folinic acid', 'NSC3590', 'Leucovorinum (acid)', 'Leucovorin [USAN]', 'CHEMBL69905', 'UNII-Q573I9DVLP', '5-Formyl-tetrahydrofolate', 'Leucovorinum', '5-Formyltetrahydropteroylglutamic acid', 'Citrovoeum factor', 'EINECS 200-361-6', 'L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid', 'L-(+)-Folinic acid', 'Spectrum_000859', 'Prestwick0_000738', 'Prestwick1_000738', 'Prestwick2_000738', 'Prestwick3_000738', 'Spectrum2_000116', 'Spectrum3_000479', 'Spectrum4_000031', 'Spectrum5_000910', 'LEUCOVORIN [HSDB]', 'LEUCOVORIN [VANDF]', 'FOLINIC ACID [MI]', 'SCHEMBL8349', 'CHEMBL1679', '5-formyltetrahydro-folic acid', 'BSPBio_000696', 'BSPBio_002218', 'KBioGR_000461', 'KBioSS_001339', 'DivK1c_000222', 'FOLINIC ACID [MART.]', 'SPBio_000132', 'SPBio_002635', 'FOLINIC ACID [WHO-DD]', 'BPBio1_000766', 'GTPL4816', 'GTPL6690', 'DTXSID0048216', 'SCHEMBL10068238', 'KBio1_000222', 'KBio2_001339', 'KBio2_003907', 'KBio2_006475', 'KBio3_001438', 'NINDS_000222', 'DW385', 'BDBM50039121', 'MFCD00867488', 's5790', 'AKOS015961207', 'DB00650', 'IDI1_000222', 'AC-13429', 'HY-17556', 'SBI-0051427.P003', 'SD-204098', 'D93089', 'EN300-27068710', 'BRD-A75919782-238-01-8', 'Q45435667', '(2S)-2-(4-((2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methylamino)benzamido)pentanedioic acid', '(2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid', '(2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid', '(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid', '(S)-2-{4-[(2-Amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid', '2-{4-[(2-Amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid', 'Glutamic acid, N-(p-(((2-amino-5-formyl-5,6,7,8-tetrahydro-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-, L-', 'L-Glutamic acid, N-[4-[[(2-amino-5-formyl-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-', 'N-(P-((((6RS)-2-AMINO-5-FORMYL-5,6,7,8-TETRAHYDRO-4-HYDROXY-6-PTERIDINYL)METHYL)AMINO)BENZOYL)-L-GLUTAMATE', 'N-[4-({[2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid', 'N-[4-[[(2-Amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6(RS)-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid', '58-05-9', 'Folinic acid', '58-05-9']	473.165896	-1.4083599999999972	positive	mcebio	pluskal_mce_1D2_E6_id
KIHYPELVXPAIDH-HNSNBQBZSA-N	KIHYPELVXPAIDH	CCc1c(CN2CC(C(=O)O)C2)ccc(C(C)=NOCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1	CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1	Siponimod	['Siponimod', '1230487-00-9', 'BAF312', 'BAF-312', 'NVP-BAF312-NX', 'Siponimod [INN]', 'BAF312 (Siponimod)', 'Mayzent', 'Siponimod [WHO-DD]', 'BAF-312(SiponiMod)', '1230487-85-0', 'UNII-RR6P8L282I', 'Siponimod [USAN]', 'RR6P8L282I', 'CHEMBL2336071', 'BAF 312', '1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid', '3-Azetidinecarboxylic acid, 1-((4-((1E)-1-(((4-cyclohexyl-3-(trifluoromethyl)phenyl)methoxy)imino)ethyl)-2-ethylphenyl)methyl)-', '3-Azetidinecarboxylic acid, 1-[[4-[(1E)-1-[[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethylphenyl]methyl]-', 'DTXSID40153847', 'siponimodum', 'compound 32 (PMID: 24900670)', '(E)-1-(4-(1-(((4-cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid', '1-(4-(1-((E)-4-cyclohexyl-3-trifluoromethylbenzyloxyimino)-ethyl)-2-ethylbenzyl)-azetidine-3-carboxylic acid', 'J8C', 'SIPONIMOD [MI]', 'Siponimod (USAN/INN)', 'SCHEMBL641699', 'AMY595', 'DTXCID0076338', 'EX-A873', 'L04AA42', 'Siponimod [USAN:INN:WHO-DD]', 'RR6P8L2821', '1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid', 'WHO 9491', 'BDBM50428142', 'MFCD26142651', 'AKOS027254138', 'AKOS037645089', 'CCG-269825', 'CS-3876', 'DB12371', '1-((4-((1E)-1-(((4-Cyclohexyl- 3-(trifluoromethyl)phenyl)methoxy)imino)ethyl)- 2-ethylphenyl)methyl)azetidine-3-carboxylic acid', 'AC-32779', 'AS-56983', 'HY-12355', 'S7179', 'D11460', 'EN300-25360071', 'J-690082', 'Z2568751224', '1230487-009 (parent)  1234627-85-0 (fumarate cocrystal)', '(E)-1-(4-(1-(4-cyclohexyl-3-(trifluoromethyl)benzyloxyimino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid', '(Z)-4-Cyano-5-((3,5-dichloropyridin-4-yl)thio)-N-(4-(methylsulfonyl)phenyl)thiophene-2-carbimidic acid', '1-({4-[(1E)-1-({[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy}imino)ethyl]-2-ethylphenyl}methyl)azetidine-3-carboxylic acid', '1-[[4-[(1E)-1-[[[4-Cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethylphenyl]methyl]-3-azetidinecarboxylic acid', '2(1H)-Isoquinolinebutanoic acid, beta-(((4,5-dihydro-5-(2-(1H-imidazol-2-ylamino)ethyl)-3-isoxazolyl)carbonyl)amino)-3,4-dihydro-gamma-oxo-', 'C29H35F3N2O3', '1-{4-[1-((E)-4-cyclohexyl-3-trifluoromethyl-benzyloxyimino)-ethyl]-2-ethyl-benzyl}-azetidine-3-carboxylic acid', 'Siponimod', 'Siponimod', '1230487-00-9']	516.259978	6.444440000000006	both	mcebio	pluskal_mce_1D2_E6_id
IBOVDNBDQHYNJI-UHFFFAOYSA-N	IBOVDNBDQHYNJI	CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1	CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1	146998-31-4	"['146998-31-4', 'DABCYL acid, SE', '(E)-2,5-Dioxopyrrolidin-1-yl 4-((4-(dimethylamino)phenyl)diazenyl)benzoate', '4-[4-(Dimethylamino)phenylazo]benzoic acid N-succinimidyl ester', 'dabcyl SE dye', '2,5-Dioxopyrrolidin-1-yl 4-((4-(dimethylamino)phenyl)diazenyl)benzoate', '4-((4-(DIMETHYLAMINO)PHENYL)AZO)BENZOIC ACID, SUCCINIMIDYL ESTER', '1155356-49-2', 'Dabcyl, SE', '(2,5-dioxopyrrolidin-1-yl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate', '2,5-Pyrrolidinedione, 1-[[4-[[4-(dimethylamino)phenyl]azo]benzoyl]oxy]-', '4-((4-(Dimethylamino)phenyl)azo)benzoic acid N-succinimidyl ester', 'DABCYL acid,SE', 'C19H18N4O4', 'DABCYL SE, solid', 'DABCYL-N-succinimidyl ester', 'DABCYL N-Succinimidyl Ester', 'SCHEMBL608694', 'LCZC1520', 'CHEBI:52005', 'DTXSID20400841', 'HY-D1046', 'MFCD00467415', 'AKOS015900999', 'AKOS028108813', 'DABCYL-SE; 4-[4-(Dimethylamino)phenylazo]benzoic acid N-succinimidyl ester', 'AM84427', 'AS-11378', 'LS-14707', 'PD158032', 'CS-0100488', 'S0857', 'C93422', 'F12219', 'A897949', 'J-008299', 'J-513156', 'N-Succinimidyl 4-[4-(Dimethylamino)phenylazo]benzoate', 'Q27123087', '4-(4-dimethylaminophenyl)diazenylbenzoic acid succinimidyl ester', '4-((4-(Dimethylamino)phenyl)azo)benzoicacid N-su ccinimidyl ester', '4-([4-(Dimethylamino)phenyl]azo)benzoic acid succinimidyl ester', ""4-(Dimethylamino)azobenzene-4'-carboxylic acid N-succinimidyl ester"", '4-[4-(Dimethylamino)phenylazo]benzoic acid N-succinimidyl ester?', '(E)-2,5-Dioxopyrrolidin-1-yl4-((4-(dimethylamino)phenyl)diazenyl)benzoate', '1-[(4-{[4-(dimethylamino)phenyl]diazenyl}benzoyl)oxy]pyrrolidine-2,5-dione', '2,5-dioxopyrrolidin-1-yl (E)-4-((4-(dimethylamino)phenyl)diazenyl)benzoate', '1-[(4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoyl)oxy]pyrrolidine-2,5-dione', '4- ((4-(Dimethylamino)phenyl)azo)benzoic acid, succinimidyl ester [Dabcyl, SE]', '4-((4-(dimethylamino)phenyl)az0)benzoic acid, Succinimidyl ester (DABCYL-SE)', '4-[4-(Dimethylamino)phenylazo]benzoic acid N-succinimidyl ester, >=98.0% (HPLC)', 'DABCYL SE', 'Dabcyl-Nhs', 'FT-0733519', 'N-Hydroxysuccinimide 4-[4-(dimethylamino)phenylazo]benzoate', '146998-31-4', 'Dabcyl acid, SE', '146998-31-4']"	366.132805	2.19226	positive	mcebio	pluskal_mce_1D2_E6_id
SJWWTRQNNRNTPU-ABBNZJFMSA-N	SJWWTRQNNRNTPU	CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1	CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1	Fucoxanthin	"['Fucoxanthin', '3351-86-8', 'all-trans-Fucoxanthin', '06O0TC0VSM', 'CHEBI:5186', ""(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one"", '(1S,3R)-3-hydroxy-4-((3E,5E,7E,9E,11E,13E,15E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate', ""(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene"", ""(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate"", 'Fucoxanthin, all-trans-', 'CCRIS 4055', 'UNII-06O0TC0VSM', 'BRN 0073179', 'Fucoxanthol', ""(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate"", "".alpha.-Carotene, 6',7'-didehydro-5,6-epoxy-4',5,5',6,7,8-hexahydro-3,3',5'-trihydroxy-8-oxo-, 3'-acetate, all-trans-"", 'Fucoxanthine - 50%', 'FUCOXANTHIN [MI]', 'FUCOXANTHIN [INCI]', 'SCHEMBL37284', 'FUCOXANTHIN [WHO-DD]', '5-18-04-00673 (Beilstein Handbook Reference)', ""beta,beta-Carotene, 3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-, (3S,3'S,5R,5'R,6S,6'R)-"", 'MLS000728353', 'Fucoxanthin, analytical standard', 'CHEMBL1575074', 'SJWWTRQNNRNTPU-ABBNZJFMSA-', 'Fucoxanthin carotenoid antioxidant', 'SJWWTRQNNRNTPU-ABBNZJFMSA-N', 'DTXSID901031617', 'Fucoxanthin, carotenoid antioxidant', 'HMS2219K22', 'Fucoxanthin (from Wakame) (Brown Seaweed) (Undaria Pinnatifida)', 'HY-N2302', 'LMPR01070300', 'MFCD01745140', 'AKOS037514648', 'CS-8167', 'NCGC00247434-01', 'AS-56344', 'SMR000453597', 'XF162694', 'C08596', 'Q96385', ""ALL-E-(3S,5R,6S,3'S,5'R,6'R)-FUCOXANTHIN"", '(1S,3R)-3-hydroxy-4-((3E,5E,7E,9E,11E,13E,15E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene)-3,5,5-trimethylcyclohexyl acetate', ""(3S,3'S,5R,5'R,6S,6'R)-6',7'-DIDEHYDRO-5,6-EPOXY-4',5',6,7-TETRAHYDRO-3,3',5'-TRIHYDROXY-.BETA.,.BETA.-CAROTEN-8(5H)-ONE"", ""(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-"", "".ALPHA.-CAROTENE, 6',7'-DIDEHYDRO-5,6-EPOXY-4',5,5',6,7,8-HEXAHYDRO-3,3',5'-TRIHYDROXY-8-OXO-, 3'-ACETATE"", "".BETA.,.BETA.-CAROTEN-8(5H)-ONE, 6',7'-DIDEHYDRO-5,6-EPOXY-4',5',6,7-TETRAHYDRO-3,3',5'-TRIHYDROXY-, (3S,3'S,5R,5'R,6S,6'R)-"", ""6',7'-DIDEHYDRO-5,6-EPOXY-4',5,5',6,7,8-HEXAHYDRO-3,3',5'-TRIHYDROXY-8-OXO-.ALPHA.-CAROTENE 3'-ACETATE"", 'InChI=1/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-', 'cis-Fucoxanthin', 'Beta-sitosterol 45%', 'all-trans-Fucoxanthinall-trans-Fucoxanthin', ""(3S,3'S,5R,5'R,6S)-3'-Acetoxy-5alpha,6alpha-epoxy-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6,7,8-tetrahydro-beta,beta-carotene"", 'Fucoxanthin', 'Fucoxanthin', '3351-86-8']"	658.42334	8.692200000000007	missing	mcebio	pluskal_mce_1D2_E6_id
TVGAHWWPABTBCX-UHFFFAOYSA-N	TVGAHWWPABTBCX	Cc1c(Oc2cc(-c3cn(C)nc3)ncc2)ccc(-c2cnc(NC(C)C)n(C)c2=O)n1	Cc1c(Oc2cc(-c3cn(C)nc3)ncc2)ccc(-c2cnc(NC(C)C)n(C)c2=O)n1	Vimseltinib	['Vimseltinib', 'DCC-3014', '1628606-05-2', 'Vimseltinib [INN]', 'DP-6865', 'Vimseltinib [USAN]', 'PX9FTM69BF', '2-(isopropylamino)-3-methyl-5-(6-methyl-5-((2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)oxy)pyridin-2-yl)pyrimidin-4(3H)-one', 'DCC3014', '3-methyl-5-[6-methyl-5-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxypyridin-2-yl]-2-(propan-2-ylamino)pyrimidin-4-one', '3-Methyl-2-((1-methylethyl)amino)-5-(6-methyl-5-((2-(1-methyl-1H-pyrazol-4-yl)-4-pyridinyl)oxy)-2-pyridinyl)-4(3H)-pyrimidinone', '4(3H)-Pyrimidinone, 3-methyl-2-((1-methylethyl)amino)-5-(6-methyl-5-((2-(1-methyl-1H-pyrazol-4-yl)-4-pyridinyl)oxy)-2-pyridinyl)-', 'UNII-PX9FTM69BF', 'Vimseltinib [USAN:INN]', 'DCC-3014(Vimseltinib)?', 'VIMSELTINIB [WHO-DD]', 'CHEMBL5095202', 'SCHEMBL16047448', 'GTPL11190', 'TVGAHWWPABTBCX-UHFFFAOYSA-N', 'EX-A4700', 'BDBM50589669', 'NSC828316', 'WHO 11443', 'AKOS040732693', 'NSC-828316', 'compound 20 [PMID: 35961460]', 'AC-37103', 'example 10 [WO2014145025A2]', 'MS-27682', 'HY-136256', 'CS-0121044', 'G17514', '2-(isopropylamino)-3-methyl-5-(6-methyl-5-{[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)pyrimidin-4-one', '3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one', 'Z6V', 'Vimseltinib', 'DCC-3014', '1628606-05-2']	431.206973	2.3385300000000004	both	mcebio	pluskal_mce_1D2_E6_id
JUSMHIGDXPKSID-GASJEMHNSA-N	JUSMHIGDXPKSID	OCC1OC(S)C(O)C(O)C1O	OC[C@H]1OC(S)[C@H](O)[C@@H](O)[C@@H]1O	Glucothiose	['Glucothiose', 'glucosyl thiol', 'SCHEMBL49044', 'NIOSH/LZ8805000', 'LZ88050000', '(2R,3S,4S,5R)-2-(Hydroxymethyl)-6-mercaptotetrahydro-2H-pyran-3,4,5-triol', '1-Mercapto-1-deoxy-D-glucopyranose', '12192-57-3', 'Aurothioglucose', 'Gold thioglucose', 'Gold(1+);3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate', 'gold(1+);(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate', 'DTXSID5046013', 'Aurothioglucose hydrate', 'NCGC00096015-01', 'Aurothioglucose 80%', 'Spectrum_001866', 'NSC-759601', 'KBioSS_002383', 'SPECTRUM1500132', 'DTXCID3026013', 'KBio2_002379', 'KBio2_004947', 'KBio2_007515', 'HMS2091K17', 'Pharmakon1600-01500132', 'Tox21_111549', 'NSC759601', 'CCG-213700', 'SBI-0206666.P002', 'CAS-12192-57-3', 'AB00053375_02', 'SR-05000001568', 'SR-05000001568-1', 'Glucothiose', 'Aurothioglucose', '12192-57-3']	196.040544	-2.2839000000000005	missing	mcebio	pluskal_mce_1D2_E6_id
LEBVLXFERQHONN-UHFFFAOYSA-N	LEBVLXFERQHONN	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C	bupivacaine	"['bupivacaine', '1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', '2180-92-9', '38396-39-3', 'DL-Bupivacaine', 'Marcaine', 'Bupivacaina', 'Anekain', 'Bupivacainum', '(+-)-Bupivacaine', 'Sensorcaine', ""1-Butyl-2',6'-pipecoloxylidide"", 'Bucaine', 'Bupivacainum [INN-Latin]', 'Bupivacaina [INN-Spanish]', ""dl-1-Butyl-2',6'-pipecoloxylidide"", '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-', 'Win 11318', 'AH 250', 'Exparel', 'Posimir', '1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide', 'Bloqueina', 'SKY0402', '(+/-)-Bupivacaine', ""2',6'-Pipecoloxylidide, 1-butyl-"", 'EINECS 218-553-3', 'EINECS 253-911-2', '1-butyl-N-(2,6-dimethylphenyl)-piperidine-2-carboxamide', 'Marcain', 'LIQ865', 'UNII-Y8335394RO', 'CHEBI:77431', 'HSDB 7790', 'LIQ-865', 'SKY 0402', 'SKY-0402', '(1)-1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', 'Y8335394RO', 'CHEBI:3215', 'DTXSID2022703', 'Xaracoll', 'ZYNRELEF COMPONENT BUPIVACAINE', 'LAC-43', 'BUPIVACAINE COMPONENT OF ZYNRELEF', 'cBupivacaine', 'Bupivacainum (INN-Latin)', 'Bupivacaina (INN-Spanish)', 'Bupivacaine HCL KIT', 'bupivacaine base', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, (+/-)-', 'Bucaine (TN)', 'DUR-843', '14252-80-3 (HCl)', '73360-54-0 (HCl.H2O)', 'Nocita', 'Bupivacaine [USAN:INN:BAN]', 'racemic bupivacaine', '(RS)-bupivacaine', '1217442-06-2', 'Bupivacaine liposome', 'Exparel (TN)', 'Liposomal bupivacaine', 'Bupivacaine Free Base', 'Spectrum_001524', 'Bupivacaine liposome injectable suspension', 'Marcaine and Sensorcaine', 'BUPIVACAINE [MI]', 'Prestwick0_000305', 'Prestwick1_000305', 'Prestwick2_000305', 'Prestwick3_000305', 'Spectrum2_001589', 'Spectrum3_000974', 'Spectrum4_001098', 'Spectrum5_001483', 'BUPIVACAINE [INN]', ""(.+/-.)-1-Butyl-2',6'-pipecoloxylidide"", '(.+/-.)-Bupivacaine', 'Bupivacaine (USAN/INN)', 'BUPIVACAINE [HSDB]', 'BUPIVACAINE [USAN]', 'LAC-43 (Salt/Mix)', 'Epitope ID:122662', 'BUPIVACAINE [VANDF]', 'Marcaine spinal (Salt/Mix)', 'CHEMBL1098', 'SCHEMBL25438', 'BSPBio_000270', 'BSPBio_002607', 'BUPIVACAINE [WHO-DD]', 'KBioGR_001516', 'KBioSS_002004', 'DivK1c_000758', 'SPBio_001558', 'SPBio_002489', 'Bupivacaine; (RS)-bupivacaine', 'BPBio1_000298', 'Bupivacaine HCl Collagen-matrix', 'DTXCID802703', 'GTPL2397', 'BUPIVACAINE [GREEN BOOK]', 'KBio1_000758', 'KBio2_002004', 'KBio2_004572', 'KBio2_007140', 'KBio3_001827', 'BUPIVACAINE [ORANGE BOOK]', 'N01BB01', 'NINDS_000758', '1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboximidic acid', 'HMS2090F12', 'HMS3428P06', 'Marcaine hydrochloride (Salt/Mix)', '3-Ethyl-2-methylbenzoxazoliumiodide', 'BCP12242', 'BCP21825', 'HY-B0405', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, (+-)-', 'BDBM50350790', 'MFCD00243007', 'MFCD00941462', 'STL484283', 'AKOS001637202', 'AKOS016842516', 'AC-2096', 'BS-5224', 'CS-W023182', 'DB00297', 'IDI1_000758', 'NCGC00178579-01', 'NCGC00178579-02', 'BB166160', 'SBI-0051846.P002', '18010-40-7 (HCl)', 'DB-119016', 'AB00053674', 'NS00000609', 'C07529', 'D07552', 'Ropivacaine hydrochloride impurity, bupivacaine-', 'AB00053674-08', 'AB00053674-09', 'AB00053674_10', 'AB00053674_11', 'A873847', 'EN300-18292932', 'L000695', 'Q422806', 'Q-100271', 'BRD-A01636364-003-05-2', 'BRD-A01636364-003-08-6', '(plusmn)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', '1-Butyl-N-(2 pound not6-dimethylphenyl)piperidine-2-carboxamide', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, (.+/-.)-', 'ROPIVACAINE HYDROCHLORIDE IMPURITY, BUPIVACAINE- [USP IMPURITY]', '119427-31-5', '(R)-Bupivacaine HCl', 'Bupivacaine-[13C]', 'dl-1-Butyl-2,6-pipecoloxylidide', 'AH250', 'AH-250', 'FT-0623286', 'FT-0660567', 'FT-0699781', 'FT-0771900', '18010-40-7', 'Bupivacaine (hydrochloride)', 'Bupivacaine hydrochloride', 'Bupivacaine HCL', '14252-80-3', 'Carbostesin', 'Vivacaine', '1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride', 'AH-2250', 'Bupivacaine hydrochloride anhydrous', 'NSC-758631', '1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, monohydrochloride', 'Win 11,318', 'AKA908P8J1', 'CHEBI:31322', '1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide monohydrochloride', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, hydrochloride (1:1)', 'Bicain', 'Marcaine Spinal', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-,monohydrochloride, (A+/-)-', 'SMR000058218', '(+-)-Bupivacaine hydrochloride', 'Bupivacaine hydrochloride [JAN]', 'MNarcaine hydrochloride', 'EINECS 241-917-8', 'Bupivacaine hydrochloride kit', 'UNII-AKA908P8J1', 'LAC 43', 'SR-05000001874', 'levobupivacaine hydrochloride (anhydrous)', ""2',6'-Pipecoloxylidide, 1-butyl-, hydrochloride"", 'SKY 0302', 'Prestwick_894', 'bupivacaine hydrochloride (anhydrous)', ""2',6'-Pipecoloxylidide, 1-butyl-, monohydrochloride"", 'AH 2250', 'Marcaine hydrochloride preservation free', 'bupivacain hydrochloride', 'Bupivacaine hydrochloride preservation free', 'Bupivacaini hydrochloridum', 'Bupivacaine hydrochloride rs', 'bupivacaine monohydrochloride', 'Win 11318 HCl', 'SCHEMBL34374', 'MLS001361336', 'MLS002154259', 'SPECTRUM1503818', 'Bupivacaine-[d9] Hydrochloride', 'CHEMBL1200396', 'DTXSID0030877', 'CHEBI:77441', 'HY-B0405A', 'Bupivacaine hydrochloride(Marcain)', 'HMS1568N12', 'HMS1922I12', 'Pharmakon1600-01503818', 'Bupivacaine hydrochloride (Marcain)', 'ACT04725', 'BCP22697', 'BCP22708', 'CCG-39367', 'MFCD00078956', 'NSC119660', 'NSC758631', 's2454', 'BUPIVACAINE HYDROCHLORIDE [MI]', 'AKOS015889322', 'BCP9000461', 'FD-0235', 'NSC 758631', 'NSC-119660', 'NCGC00095072-01', 'NCGC00095072-02', 'ANHYDROUS BUPIVACAINE HYDROCHLORIDE', 'BUPIVACAINE HYDROCHLORIDE [WHO-DD]', 'BUPIVACAINE HYDROCHLORIDE, ANHYDROUS', 'B3925', 'FT-0607564', 'FT-0623287', 'FT-0658830', 'FT-0663897', 'FT-0663899', 'SW197015-3', 'BUPIVACAINE HYDROCHLORIDE [USP IMPURITY]', 'EN300-387359', 'J-011502', 'Q-100158', 'SR-05000001874-3', 'Q27888209', ""1-butyl-2-piperidylformo-2',6'-xylidide hydrochloride"", 'Z2756516835', '2-Piperidinecarboxamide,6-dimethylphenyl)-, hydrochloride', '1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride', ""(+/-)-1-BUTYL-2',6'-PIPECOLOXYLIDIDE MONOHYDROCHLORIDE"", 'rac-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride', 'rac-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride', '15233-43-9', 'bupivacaine', 'Bupivacaine (hydrochloride)', '18010-40-7']"	288.220164	3.4065100000000017	positive	mcebio	pluskal_mce_1D2_E6_id
LZFZMUMEGBBDTC-QEJZJMRPSA-N	LZFZMUMEGBBDTC	CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	Enalaprilat	['Enalaprilat', '76420-72-9', 'Enalapril acid', 'Enalaprilate', 'Enalaprilic acid', 'Enalaprilatum', 'Enalaprilat anhydrous', 'Enalapril diacid', '(S)-1-((S)-2-(((S)-1-Carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid', 'enalaprilat (anhydrous)', 'N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline', 'Enalaprilat [INN]', 'MK-422', 'CHEBI:4786', 'DTXSID0048975', 'Enalaprilat hydrate', 'Q508Q118JM', '1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE', '((S)-1-carboxy-3-phenylpropyl)-L-alanyl-L-proline', 'MFCD00865786', 'EAL', 'L-Proline, N-((1S)-1-carboxy-3-phenylpropyl)-L-alanyl-', 'L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-', 'DTXCID301265905', 'ENALAPRILAT INHIBITOR', '(2S)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]pyrrolidine-2-carboxylic acid', 'SMR000466359', 'CAS-76420-72-9', 'enalaprilat [Spanish]', 'MK 421 diacid', 'CHEMBL577', 'Enalaprilate [French]', 'Enalaprilatum [Latin]', 'MK 422', 'UNII-Q508Q118JM', 'Enalaprilat,(S)', '(S)-1-((S)-2-((S)-1-carboxy-3-phenylpropylamino)propanoyl)pyrrolidine-2-carboxylic acid', 'NCGC00183129-01', '(2S)-1-((2S)-2-(((1S)-1-CARBOXY-3-PHENYLPROPYL)AMINO)PROPANOYL)PYRROLIDINE-2-CARBOXYLIC ACID', '(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid', 'EINECS 278-459-3', 'MK-422 Dihydrate', 'Enalaprilate; Enalaprilic acid; MK 421 diacid', 'SCHEMBL37289', '(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid', 'MLS000759476', 'MLS001424138', 'BIDD:GT0752', 'GTPL6332', 'N-(1(S)-Carboxy-3-phenylpropyl)-L-alanyl-L-proline', 'Enalaprilat, analytical standard', 'HY-B0231A', 'HMS2051H16', 'HMS2089P04', 'HMS2232B19', 'HMS3263O13', 'Pharmakon1600-01503833', 'Tox21_113430', 'Tox21_501036', 'BDBM50367254', 'NSC760053', 'AKOS015840130', 'AKOS015892570', 'Tox21_113430_1', 'CCG-101042', 'DB09477', 'LP01036', 'NC00292', 'SDCCGSBI-0633781.P001', 'NCGC00164593-01', 'NCGC00164593-02', 'NCGC00164593-11', 'NCGC00261721-01', '(2S)-1-[(2S)-2-[[(1S)-1-Carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic Acid (Enalaprilat)', 'AS-13013', 'CS-0012359', 'E1302', 'NS00015409', 'EN300-123964', 'AB00698268-05', 'AB00698268-07', 'AB00698268-08', 'AB00698268_09', 'AB00698268_10', 'ENALAPRIL DIACID DIHYDRATE ANHYDROUS [MI]', 'ENALAPRIL MALEATE IMPURITY C [EP IMPURITY]', 'SR-01000763426', 'Q5375179', 'SR-01000763426-3', 'W-104365', 'N-[(s)-1-carboxy-3-phenyl-propyl]-l-alanyl-l-proline', '1-(N-((S)-1-CARBOXY-3-PHENYLPROPYL)-L-ALANYL)-L-PROLINE', 'L-Proline, 1-(N-(1-carboxt-3-phenylpropyl)-L-alanyl)-, (S)-', 'L-PROLINE, 1-(N-(1-CARBOXY-3-PHENYLPROPYL)-L-ALANYL)-, (S)-', '(S)-1-((S)-2-(((S)-1-Carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylicacid', '(2S)-1-[(2S)-2-[[(1S)-1-CARBOXY-3-PHENYL-PROPYL]AMINO]PROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID', '84680-54-6', 'Enalaprilat (dihydrate)', 'ENALAPRILAT DIHYDRATE', 'Enalprilate hydrate', 'Vasotec I.V.', 'Enalapril diacid dihydrate', 'GV0O7ES0R3', '1-(N-((S)-1-Carboxy-3-phenylpropyl)-L-alanyl)-L-proline dihydrate', 'L-Proline, 1-(N-(1-carboxy-3-phenylpropyl)-L-alanyl)-, dihydrate, (S)-', 'NSC-760053', '(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;dihydrate', '(2S)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]pyrrolidine-2-carboxylic acid dihydrate', 'UNII-GV0O7ES0R3', 'enalprilat hydrate', 'Enalaprilat [USAN:USP:INN:BAN]', 'Enalaprilat (USP)', 'ENALAPRILAT [USAN]', 'ENALAPRILAT [VANDF]', 'ENALAPRILAT [MART.]', 'SCHEMBL37288', 'ENALAPRILAT [USP-RS]', 'ENALAPRILAT [WHO-DD]', '(S)-1-(N-(1-CARBOXY-3-PHENYLPROPYL)-L-ALANYL)-L-PROLINE DIHYDRATE', 'CHEMBL3989406', 'CHEBI:59877', 'ENALAPRILAT [ORANGE BOOK]', 'EX-A967', 'HMS3715J14', 'ENALAPRILAT [USP MONOGRAPH]', 'Enalapril diacid dihydrate anhydrous', 'HY-B0231', 'MFCD00941393', 's1657', 'AKOS025311440', 'CCG-213205', 'ENALAPRIL DIACID DIHYDRATE [MI]', 'NSC 760053', 'Enalaprilat dihydrate, >=98% (HPLC)', 'AS-57482', 'ENALAPRILAT DIHYDRATE [EP MONOGRAPH]', 'SW197672-2', 'D03769', 'EN300-268126', 'F17377', 'Q27126932', 'Z2569864568', 'Enalaprilat, United States Pharmacopeia (USP) Reference Standard', 'Enalaprilat dihydrate, European Pharmacopoeia (EP) Reference Standard', 'L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-, hydrate (1:2)', 'N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline--water (1/2)', 'Enalaprilat for system suitability, European Pharmacopoeia (EP) Reference Standard', '(S)-1-((S)-2-(((S)-1-Carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid dihydrate', '(S)-1-((S)-2-((S)-1-carboxy-3-phenylpropylamino)propanoyl)pyrrolidine-2-carboxylic acid dihydrate', 'Enalaprilat', 'Enalaprilat (dihydrate)', '84680-54-6']	348.168522	1.0713900000000005	both	mcebio	pluskal_mce_1D2_E7_id
XYFPWWZEPKGCCK-UHFFFAOYSA-N	XYFPWWZEPKGCCK	C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	936563-87-0	"['936563-87-0', 'PCI-32765 Racemate', 'PCI-32765 (Racemate)', 'Ibrutinib Racemate', 'Ibrutinib (Racemate)', 'Ibrutinib D5', '1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', '1-{3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one', 'US8497277, 4', 'US8497277, 13', '1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', '1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', ""Bruton's Tyrosine Kinase Inhibitor III"", 'PCI32765 Racemate', 'SCHEMBL201642', 'BDBM1773', 'CHEBI:91397', 'XYFPWWZEPKGCCK-UHFFFAOYSA-N', 'BCPP000127', 'HMS3295G01', 'HMS3656P11', 'HMS3749K05', 'HMS3750C19', '1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', 'BCP02558', 'BCP24087', 'HY-10997A', 'NSC761910', 's2680', 'AKOS026750227', 'BCP9001055', 'CCG-264978', 'EX-5965', 'NSC-761910', 'SB14736', 'NCGC00387861-02', 'NCGC00387861-03', '1-(3-(4-Amino-3-(4-phenyloxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one', 'AS-16305', 'DB-049805', 'DB-079642', 'US8476284, 4', 'AB01565866_02', 'A852882', 'A917174', 'BRD-A35869383-001-01-9', 'Q27163257', 'Z2235801928', '1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1yl)prop-2-en-1-one', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one1-[(3R)-3-[4-AMino-3-(4-phenoxyphenyl)pyrazolo[3, 4-d]pyriMidin-1-yl]', '1-[3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinyl]-2-propen-1-one', 'IbrutinibPCI-32765Imbruvica(R)(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', 'PCI 32765;1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one;Ibrutinib (PCI-32765)', 'piperidin-1-yl]prop-2-en-1-one1-{3-[4-AMino-3-(4-phenoxy-phenyl)-pyrazolo[3,4-d]pyriMidin-1-yl]-piperidin-1-yl}-propenone', 'C25H24N6O2', 'PCI32765', '1553977-17-5', 'FT-0696693', 'FT-0721194', 'Ibrutinib Racemate;PCI32765 Racemate;PCI 32765 Racemate', '936563-87-0', 'Ibrutinib (Racemate)', '936563-87-0']"	440.196074	2.10343	positive	mcebio	pluskal_mce_1D2_E7_id
PBJUNZJWGZTSKL-MRXNPFEDSA-N	PBJUNZJWGZTSKL	Cc1c(C(=CCCN2CCCC(C(=O)O)C2)c2c(C)ccs2)scc1	Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1	tiagabine	['tiagabine', '115103-54-3', 'Gabitril', '(R)-Tiagabine', 'Tiagabinum', 'Tiagabina', 'Gabatril', 'Tiagabinum [INN-Latin]', 'Tiagabina [INN-Spanish]', 'Tiagabine [INN]', 'Abbott-70569', 'UNII-Z80I64HMNP', 'Z80I64HMNP', 'Tiagabine (INN)', 'ABT-569 FREE BASE', 'CHEBI:9586', '(-)-(R)-1-(4,4-Bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid', 'HSDB 7527', 'ABBOTT-70569-1', 'NO-050328 FREE BASE', 'ABBOTT-70569 FREE BASE', 'NNC-050328 FREE BASE', 'ABBOTT-705691 FREE BASE', 'Gabitril (TN)', 'CHEMBL1027', '(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid', 'NO 050328', 'DTXSID5023663', '3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (R)-', 'A-70569-1', '(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid', 'Tiagabinum (INN-Latin)', 'Tiagabina (INN-Spanish)', 'Tiagabine [INN:BAN]', '(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid', '3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl)-, (3R)-', '3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, (3R)-', '(R)-1-(4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl)piperidine-3-carboxylic acid', '(-)-(r)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid', '[3H]tiagabine', '(3R)-1-(4,4-BIS(3-METHYL-2-THIENYL)-3-BUTEN-1-YL)-3-PIPERIDINECARBOXYLIC ACID', '1006863-69-9', 'NCGC00164626-01', 'NO 328', '(R)-(-)-1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid', '(R)-(-)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid', '(3R)-1-(4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl)piperidine-3-carboxylic acid', 'NO328', '(R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylic acid hydrochloride', 'TIAGABINE [MI]', 'TIAGABINE [HSDB]', 'TIAGABINE [VANDF]', 'TIAGABINE [WHO-DD]', 'SCHEMBL34653', 'BIDD:GT0018', 'DTXCID503663', 'GTPL4685', 'GTPL4818', 'N03AG06', '(-)-(R)-1-[4,4-Bis(3-methyl-2-thienyl)-3butenyl]nipecotic acid hydrochloride', 'HMS3885J16', 'AMY22648', 'HY-B0696', 'BDBM50039251', 'BDBM50368628', 's4675', 'AKOS016011165', 'AC-7048', 'CCG-268358', 'DB00906', 'NO050328', 'TS-08360', 'NS00001014', 'C07503', 'D08588', 'EN300-222195', '(3R)-1-', 'Q907219', 'BRD-K60160658-003-08-8', '(-)-(R)-1-', '(r)-n-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]nipecotic acid', '(R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylic acid', '(R)-1-[4,4-Bis-(3-methyl-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid', '(S)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylic acid', '1-[4,4-Bis-(3-methyl-4,5-dihydro-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid', '(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid; Gabitril', '(R)-1-[4,4-Bis-(3-methyl-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid; hydrochloride', '1-[4,4-Bis-(3-methyl-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid; hydrochloride', 'TGB', 'NO050328;NO328;TGB', '145821-59-6', 'Tiagabine (hydrochloride)', 'Tiagabine hydrochloride', 'TIAGABINE HCl', 'Abbott 70569.HCl', 'Abbott-70569.1', 'NNC-05-0328', 'NO-05-0328', '(r)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride', 'ABT-569', 'TGB hydrochloride', 'ABBOTT-70569.HCL', 'Gabitril hydrochloride', 'NO328 hydrochloride', 'DQH6T6D8OY', 'NO050328 hydrochloride', 'ABBOTT-705691', 'DTXSID2044218', 'CHEBI:85388', 'ABBOTT-70569 HYDROCHLORIDE', 'NNC-050328', 'NO-050328', '145821-59-6 (HCl)', '(-)-(R)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid hydrochloride', '3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, hydrochloride, (R)-', 'DTXCID0024218', '(3R)-1-[4,4-Bis(3-methyl-2-thienyl)-3-butenyl]-3-piperidinecarboxylic Acid Hydrochloride', '(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride', '(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride', 'CAS-145821-59-6', 'Tiagabine hydrochloride [USAN]', 'ABT 569', 'UNII-DQH6T6D8OY', 'C20H25NO2S2.HCl', 'Tiabex', '(-)-(R)-1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid hydrochloride', 'Tiagabine hydrochloride [USAN:USP]', 'MFCD07369025', 'tiagabine monohydrochloride', '(-)-(R)-1-(4,4-Bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid, hydrochloride', 'CHEMBL1695', 'SCHEMBL41860', 'MLS001401367', 'Tiagabine hydrochloride (USP)', 'HY-B0696A', 'CEP-6671', 'TIAGABINE HYDROCHLORIDE [MI]', 'Tox21_112245', 'HB0978', 'NN-301', 'NO-328', 's4661', 'AKOS024258856', 'Tox21_112245_1', 'CCG-100885', 'KS-1217', 'NC00135', 'TIAGABINE HYDROCHLORIDE [MART.]', 'TIAGABINE HYDROCHLORIDE [VANDF]', 'TIAGABINE HYDROCHLORIDE [USP-RS]', 'TIAGABINE HYDROCHLORIDE [WHO-DD]', 'NCGC00164626-02', '3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-buten-yl)-, hydrochloride, (R)-', '3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, hydrochloride (1:1), (3R)-', 'SMR000469176', 'Tiagabine hydrochloride, >=98% (HPLC)', 'T3165', 'TIAGABINE HYDROCHLORIDE [ORANGE BOOK]', 'Ethanone, 1-imidazo[1,2-b]pyridazin-3-yl-', 'C72768', 'D02097', 'EN300-221591', 'TIAGABINE HYDROCHLORIDE [USP MONOGRAPH]', 'A-70569', 'A884577', 'J-008159', 'Q27158534', 'Z2196311163', 'Tiagabine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]-3-carboxypiperidinium chloride', '(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride', '(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid monohydrochloride', '(r)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl)piperidine-3-carboxylicacidhydrochloride', 'NO050328 hydrochloride; NO328 hydrochloride; TGB hydrochloride', 'tiagabine', 'Tiagabine (hydrochloride)', '145821-59-6']	375.132671	4.826000000000004	positive	mcebio	pluskal_mce_1D2_E7_id
BMCQMVFGOVHVNG-TUFAYURCSA-N	BMCQMVFGOVHVNG	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	hydrocortisone butyrate	"['hydrocortisone butyrate', 'Hydrocortisone 17-butyrate', 'Cortisol 17-butyrate', '13609-67-1', 'Locoid', 'Hydrocortisone-17-butyrate', 'Laticort', 'Hydrocortisone-17alpha-butyrate', 'Hycortate', 'Lacoidon', 'Alfason', 'Bucort', 'Lacoid', 'Locoid Lipocream', '17-O-butyrylcortisol', 'HB(sub 17)', 'H-17-B', 'CORTISOL, 17-BUTYRATE', 'CHEBI:31674', 'UNII-05RMF7YPWN', '05RMF7YPWN', 'H.17B', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 17-butyrate', 'EINECS 237-093-4', 'DTXSID4045896', 'NSC-758433', 'MLS000028716', 'DTXCID2025896', '11-beta,17-alpha,21-Trihydroxy-4-pregnene-3,20-dione 17-alpha-butyrate', 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11-beta)-', 'NSC 758433', '11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl butanoate', 'SMR000058859', '11beta,21-dihydroxy-17alpha-butyryloxy-4-pregnene-3,20-dione', 'Hydrocortisone butyrate [USAN:USP:BAN:JAN]', 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11beta)-', 'HYDROCORTISONE BUTYRATE (MART.)', 'HYDROCORTISONE BUTYRATE [MART.]', 'HYDROCORTISONE BUTYRATE (USP-RS)', 'HYDROCORTISONE BUTYRATE [USP-RS]', 'CAS-13609-67-1', 'Hydrocortisone butyrate (USAN:USP:BAN:JAN)', 'HYDROCORTISONE BUTYRATE (USP MONOGRAPH)', 'HYDROCORTISONE BUTYRATE [USP MONOGRAPH]', 'Aquax-H', 'NCGC00095037-01', 'locoid (TN)', 'Cortisol 17-butyrate;Hydrocortisone butyrate', 'hydrocortisone-butyrate', 'Opera_ID_188', 'Epitope ID:119710', 'SCHEMBL4695', 'CHEMBL1683', 'MLS001076086', 'MLS002207122', 'BMCQMVFGOVHVNG-TUFAYURCSA-N', 'BDBM323672', 'HMS2231B16', 'BCP11925', 'HY-B0983', 'Tox21_111397', 'AC-492', 'Hydrocortisone butyrate (JP17/USP)', 'HYDROCORTISONE BUTYRATE [JAN]', 'MFCD00083364', 's6590', 'HYDROCORTISONE BUTYRATE [USAN]', 'AKOS015895443', 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11.beta.)-', 'Tox21_111397_1', 'CS-4474', 'DB14540', 'HYDROCORTISONE BUTYRATE [VANDF]', 'HYDROCORTISONE BUTYRATE [WHO-DD]', 'HYDROCORTISONE 17-BUTYRATE [MI]', 'NCGC00274077-01', 'US10188667, Example 00013', 'US10188667, Example 00024', '(1S,10S,11S,15S,17S,2R,14R)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-ox otetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl butanoate', 'H1506', 'HYDROCORTISONE BUTYRATE [ORANGE BOOK]', 'NS00015430', 'D01619', 'EN300-7403907', 'A807026', 'Q5954743', 'W-108252', 'Hydrocortisone Butyrate (Hydrocortisone 17-Butyrate)', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione  17-butanoate', '11.BETA.,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 17-BUTYRATE', 'Hydrocortisone butyrate, United States Pharmacopeia (USP) Reference Standard', '""MLS001076086-01!11BETA,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 17-BUTYRATE""', '(1R,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate', '(8S,9S,10R,11S,13S,14S,17R)-11-Hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl butanoate', '[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11-oxidanyl-17-(2-oxidanylethanoyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate', 'butanoic acid [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester', '[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate', 'Butyric acid hydrocortisone', 'Cortisol 17-butyrate; Hydrocortisone butyrate', 'hydrocortisone butyrate', 'Hydrocortisone 17-butyrate', '13609-67-1']"	432.251189	3.132600000000002	negative	mcebio	pluskal_mce_1D2_E7_id
WXUQMTRHPNOXBV-UHFFFAOYSA-N	WXUQMTRHPNOXBV	O=c1oc2c(ccc(O)c2)c2ccccc12	O=c1oc2c(ccc(O)c2)c2ccccc12	urolithin B	"['urolithin B', '1139-83-9', '3-hydroxy-6H-benzo[c]chromen-6-one', '3-hydroxybenzo[c]chromen-6-one', '3-HYDROXY-6H-DIBENZO[B,D]PYRAN-6-ONE', '6H-Dibenzo[b,d]pyran-6-one, 3-hydroxy-', '3-Hydroxyurolithin', '7-hydroxy-3,4-benzocoumarin', 'MFCD00034338', 'B1S2YM5F6G', '6H-Dibenzo(b,d)pyran-6-one, 3-hydroxy-', 'CHEMBL1526978', '3-Hydroxy-benzo[c]chromen-6-one', 'NSC-94726', 'SMR000125059', '3-HYDROXY-6H-BENZO(C)CHROMEN-6-ONE', '3-HYDROXY-6H-DIBENZO(B,D)PYRAN-6-ONE', 'urolithinB', 'Urolithin B?', 'NSC94726', '3-hydroxy-urolithin', 'NSC 94726', '3-Hydroxydibenzo-a-pyrone', 'UNII-B1S2YM5F6G', 'NCIOpen2_005982', 'Oprea1_202205', 'Oprea1_232259', 'CBDivE_012154', 'MLS000067644', 'MLS001049038', 'SCHEMBL4420540', '3-hydroxy-6-benzo[c]chromenone', 'DTXSID00150610', 'CHEBI:166606', 'WXUQMTRHPNOXBV-UHFFFAOYSA-N', 'HMS2172E20', 'HMS3319J06', 'NP755', 'Urolithin B, >=95% (HPLC)', 'BBL027918', 'BDBM50521706', 'NSC823879', 's1321', 'STK086550', 'AKOS000274161', 'DS-9071', 'NSC-823879', '3-HYDROXYDIBENZO-.ALPHA.-PYRONE', 'NCGC00245498-01', 'NCGC00245498-02', 'AC-34553', 'SY232456', 'DB-122720', 'HY-126307', 'CS-0101847', 'EN300-186402', '3-Hydroxy-6H-benzo[c]chromen-6-one, AldrichCPR', 'A920658', 'J-003044', 'Q18395107', 'Z57108866', ""2-BIPHENYLCARBOXYLIC ACID, 2',4'-DIHYDROXY-, .DELTA.-LACTONE"", 'ALBB-015663', 'FT-0778245', 'urolithin B', 'Urolithin B', '1139-83-9']"	212.047344	2.2324399999999995	negative	mcebio	pluskal_mce_1D2_E7_id
CPTBDICYNRMXFX-UHFFFAOYSA-N	CPTBDICYNRMXFX	CNNCc1ccc(C(=O)NC(C)C)cc1	CNNCc1ccc(C(=O)NC(C)C)cc1	procarbazine	"['procarbazine', '671-16-9', 'Procarbazin', 'Ibenzmethyzin', 'Ibenzmethyzine', 'Procarbazin [German]', 'Procarbazina', 'Procarbazinum', 'Procarbazinum [INN-Latin]', 'N-Isopropyl-4-((2-methylhydrazinyl)methyl)benzamide', 'Procarbazina [INN-Spanish]', ""N-4-Isopropylcarbamoylbenzyl-N'-methylhydrazine"", '2-(p-Isopropylcarbamoylbenzyl)-1-methylhydrazine', 'p-(2-Methylhydrazinomethyl)-N-isopropylbenzamide', '1-Methyl-2-(p-(isopropylcarbamoyl)benzyl)hydrazine', 'Procarbazine free base', '4-((2-Methylhydrazino)methyl)-N-isopropylbenzamide', 'Procarbacine', 'Ro 4-6467', 'N-(1-Methylethyl)-4-((2-methylhydrazino)methyl)benzamide', 'N-Isopropyl-p-(2-methylhydrazinomethyl)-benzamide', 'N-Isopropyl-alpha-(2-methylhydrazino)-p-toluamide', 'CB 400-497', '4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide', 'Procarbazine (INN)', 'Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]-', 'MIH', 'N-Isopropyl-4-[(2-methylhydrazino)methyl]benzamide', 'N-(1-Methylethyl)-4-[(2-methylhydrazino)methyl]benzamide', 'PCX', '671-16-9 (free base)', 'DTXSID4021189', 'CHEBI:71417', 'RO-4-6467 FREE BASE', '35S93Y190K', 'CB 400-497; Ibenzmethyzine; MIH', 'p-Toluamide, N-isopropyl-.alpha.-(2-methylhydrazino)-', '4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide', 'Benzamide, N-(1-methylethyl)-4-((2-methylhydrazino)methyl)-', 'RO-4-6467', 'PROCARBAZINE [INN]', 'Procarbazine [INN:BAN]', 'N-Isopropyl-.alpha.-(2-methylhydrazino)-p-toluamide', 'CCRIS 2389', 'HSDB 3250', 'NCGC00016438-01', 'Ro-4646711', 'CAS-366-70-1', 'IBZ', 'Ro-4-6467/1', 'EINECS 211-582-2', ""p-(N'-Methylhydrazinomethyl)-N-isopropylbenzamide"", 'BRN 0958270', 'SR-01000763375', 'UNII-35S93Y190K', 'p-Toluamide, N-isopropyl-alpha-(2-methylhydrazino)-', 'SRI-10847', 'MBH (Salt/Mix)', 'Matulane (Salt/Mix)', 'Nathulane (Salt/Mix)', 'Natunalar (Salt/Mix)', 'Prestwick0_001112', 'Prestwick1_001112', 'Prestwick2_001112', 'Prestwick3_001112', 'PROCARBAZINE [MI]', 'PROCARBAZINE [HSDB]', 'SCHEMBL4656', 'CHEMBL1321', 'NCIOpen2_004074', 'PROCARBAZINE [VANDF]', 'BSPBio_001244', 'BIDD:GT0183', 'PROCARBAZINE [WHO-DD]', 'SPBio_003112', 'BPBio1_001369', 'DTXCID301189', 'GTPL7278', 'HMS2090J09', 'Pharmakon1600-01502326', 'BCP12198', 'Tox21_301738', 'HY-13733A', 'NSC759626', 'AKOS015891211', 'AC-4547', 'CCG-213031', 'DB01168', 'NSC-759626', 'NCGC00016438-02', 'NCGC00016438-05', 'NCGC00255280-01', 'CAS-671-16-9', 'NCI60_041703', 'SRI-10847-09', 'SRI-10847-10', 'SRI-10847_11', 'SRI-10847_13', 'CS-0012387', 'NS00003685', 'C07402', 'D08423', 'EN300-708801', 'A917829', 'Q418656', 'SR-01000763375-3', 'N-Isopropyl-4-[(2-methylhydrazino)methyl]benzamide #', 'NSC 77213', 'Procarbazine-[d3]', 'STL483417', 'DB-082065', 'FT-0737820', '4-[(2-methylhydrazinyl)methyl]-N-(propan-2-yl)benzamide', '366-70-1', 'Procarbazine (Hydrochloride)', 'Procarbazine hydrochloride', 'PROCARBAZINE HCl', 'Matulane', 'Nathulane', 'Natunalar', 'Natulan', 'Ibenzmethyzine hydrochloride', 'Procarbazine.HCl', 'MIH hydrochloride', 'PCB hydrochloride', 'NSC-77213', 'NCI-C01810', 'N-isopropyl-4-((2-methylhydrazinyl)methyl)benzamide hydrochloride', 'Ro 4-6467/1', 'CHEBI:71428', 'XH0NPH5ZX8', ""p-(N'-Methylhydrazinomethyl)-N-isopropylbenzamide hydrochloride"", '366-70-1 (HCl)', 'NSC-77213 HCl', 'MBH', 'DTXSID3021190', '1-(p-Isopropylcarbamoylbenzyl)-2-methylhydrazine hydrochloride', '1-Methyl-2-(p-isopropylcarbamoylbenzyl)hydrazine hydrochloride', '1-Methyl-2-p-(isopropylcarbamoyl)benzohydrazine hydrochloride', 'N-Isopropyl-p-(2-methylhydrazinomethyl)benzamide hydrochloride', '2-(p-(Isopropylcarbamoyl)benzyl)-1-methylhydrazine hydrochloride', 'N-Isopropyl-alpha-(2-methylhydrazino)-p-toluamide hydrochloride', 'RO-4-6467 HYDROCHLORIDE', 'NSC77213', 'NCI-C 01810', 'NCI-C-01810', 'Benzamide, N-(1-methylethyl)-4-((2-methylhydrazino)methyl)-, monohydrochloride', 'Procarbazine hydrochloride (Matulane)', 'Ro-46467/1', 'Ro 4 6467/1', '4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride', 'N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]benzamide hydrochloride', 'Natulan hydrochloride', 'DTXCID001190', 'Procarbazine chloridrate', 'Ibenzmethyzin hydrochloride', '4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide hydrochloride', 'CCRIS 531', 'EINECS 206-678-6', 'UNII-XH0NPH5ZX8', 'AI3-50844', 'Matulane (TN)', 'MFCD00072082', 'N-isopropyl-4-[(2-methylhydrazino)methyl]benzamide hydrochloride', 'Procarbazine hydrochloride [USAN:USP:JAN]', 'N-Isopropyl-alpha-(2-methylhydrazino)-p-toluamide monohydrochloride', 'p-Toluamide, N-isopropyl-alpha-(2-methylhydrazino)-, hydrochloride', 'Procarbazini hydrochloridum', 'Chlorhydrate de 1-methyl 2 p (isopropylcarbamoyl)benzyl-hydrazine [French]', 'SCHEMBL4012', 'methyl)benzamide hydrochloride', 'Procarbazine Monohydrochloride', 'MLS001401414', 'p-Toluamide, monohydrochloride', 'CHEMBL1200410', 'AMY8865', 'HMS1571O06', 'BCP02880', 'Chlorhydrate de 1-methyl 2 p (isopropylcarbamoyl)benzyl-hydrazine', 'Procarbazine hydrochloride (Natulan)', 'Tox21_110439', 'Tox21_302318', 'BDBM50247906', 'p-Toluamide, N-isopropyl-alpha-(2-methylhydrazino)-, monohydrochloride', 's1995', 'WLN: 1Y1&MVR D1MM1 &GH', 'N-isopropyl-4-((2-methylhydrazinyl)', 'AKOS015895395', 'Tox21_110439_1', 'CCG-100985', 'NC00235', 'Procarbazine hydrochloride (JP17/USP)', 'PROCARBAZINE HYDROCHLORIDE [MI]', 'PROCARBAZINE HYDROCHLORIDE [JAN]', 'NCGC00016438-04', 'NCGC00255389-01', 'PROCARBAZINE HYDROCHLORIDE [IARC]', 'PROCARBAZINE HYDROCHLORIDE [USAN]', 'AC-12163', 'AS-13285', 'BP164298', 'HY-13733', 'PROCARBAZINE HYDROCHLORIDE [MART.]', 'PROCARBAZINE HYDROCHLORIDE [VANDF]', 'Ro 4-646711', 'SMR000469151', 'BCP0726000264', 'PROCARBAZINE HYDROCHLORIDE [USP-RS]', 'PROCARBAZINE HYDROCHLORIDE [WHO-DD]', 'PROCARBAZINE HYDROCHLORIDE [WHO-IP]', 'DB-048987', 'Procarbazine hydrochloride, >=98% (HPLC)', 'FT-0603386', 'P2550', 'C07376', 'D00478', 'EN300-122365', 'PROCARBAZINE HYDROCHLORIDE [ORANGE BOOK]', 'A823326', 'PROCARBAZINE HYDROCHLORIDE [USP MONOGRAPH]', 'PROCARBAZINI HYDROCHLORIDUM [WHO-IP LATIN]', 'SR-01000763375-4', 'Q26840941', 'Z1541759748', '4-[(methylhydrazo)methyl]-N-propan-2-ylbenzamide hydrochloride', 'methyl-[[4-(propan-2-ylcarbamoyl)phenyl]methylamino]azanium;chloride', 'N-isopropyl-4-((2-methylhydrazinyl)methyl)benzamidehydrochloride', '4-[(2-methyl-hydrazino)-methyl]-benzoic acid isopropylamide hydrochloride', '4-[(2-methylhydrazinyl)methyl]-N-propan-2-yl-benzamide hydrochloride', 'N-ISOPROPYL-.ALPHA.-(2-METHYLHYDRAZINO)-P-TOLUAMIDE MONOHYDROCHLORIDE', 'Procarbazine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'procarbazine', 'Procarbazine (Hydrochloride)', '366-70-1']"	221.152812	0.9393799999999994	missing	mcebio	pluskal_mce_1D2_E7_id
WJUPENLNVUCETH-UHFFFAOYSA-N	WJUPENLNVUCETH	Cc1nc2c3ccc4c(NCCCN(C)C)cc(C)nc4c3ccc2c(NCCCN(C)C)c1	Cc1nc2c3ccc4c(NCCCN(C)C)cc(C)nc4c3ccc2c(NCCCN(C)C)c1	FGI-106 free base	['FGI-106 free base', '501081-38-5', 'FGI-106', 'NSC-306365', 'UNII-BRT994456W', 'BRT994456W', 'Quino(8,7-H)quinoline-1,7-diamine, N1,N7-bis(3-(dimethylamino)propyl)-3,9-dimethyl-', '1-N,7-N-bis[3-(dimethylamino)propyl]-3,9-dimethylquinolino[8,7-h]quinoline-1,7-diamine', 'Quino[8,7-h]quinoline-1,7-diamine, N1,N7-bis[3-(dimethylamino)propyl]-3,9-dimethyl-', 'CHEMBL1789789', 'SCHEMBL10005931', 'DTXSID701028028', 'AKOS040733158', 'HY-124618', 'CS-0087139', 'Q18354550', 'N1,N7-bis[3-(dimethylamino)propyl]-3,9-dimethyl-quinolino[8,7-h]quinoline-1,7-diamine', '1149348-10-6', 'FGI-106 (tetrahydrochloride)', 'Quino(8,7-H)quinoline-1,7-diamine, N1,N7-bis(3-(dimethylamino)propyl)-3,9-dimethyl-, hydrochloride (1:4)', 'FGI-106 tetrahydrochloride', '76TVI971YY', '1-N,7-N-bis[3-(dimethylamino)propyl]-3,9-dimethylquinolino[8,7-h]quinoline-1,7-diamine;tetrahydrochloride', 'UNII-76TVI971YY', 'FGI-106 4HCl', 'HY-124618A', 'MS-30653', 'CS-0127862', 'Q27266514', 'FGI-106 free base', 'FGI-106 (tetrahydrochloride)', '1149348-10-6']	458.315795	3.124340000000002	positive	mcebio	pluskal_mce_1D2_E7_id
KZSNJWFQEVHDMF-SCSAIBSYSA-N	KZSNJWFQEVHDMF	CC(C)C(N)C(=O)O	CC(C)[C@@H](N)C(=O)O	D-Valine	['D-Valine', '640-68-6', 'H-D-Val-OH', '(R)-Valine', '(2R)-2-amino-3-methylbutanoic acid', 'Valine, D-', '(R)-2-Amino-3-methylbutanoic acid', 'D-valin', 'NSC 20654', 'D-2-Amino-3-methylbutanoic acid', 'D-2-Aminoisovaleric Acid', 'MFCD00064219', 'CHEMBL1232398', 'DTXSID0046064', 'CHEBI:27477', 'Y14I1443UR', '(R)-2-Amino-3-methylbutyric acid', 'NCGC00159470-02', '(2R)-2-ammonio-3-methylbutanoate', 'EINECS 211-368-9', '2-Amino-3-methyl-butyric acid', 'UNII-Y14I1443UR', 'D valine', 'NSC-20654', 'R-Valine', 'D-Val', ':.d-val', 'D-Valine, >=98%', 'D-(-)-VALINE', 'SCHEMBL43678', '(R)-alpha-Aminoisovaleric acid', 'VALINE, (-)-', 'DTXCID8026064', 'HY-N0717A', 'BCP10545', 'Tox21_111694', 'AC7511', 'BDBM50357216', 'AKOS006240045', 'AKOS015841471', 'AM82362', 'AC-24061', 'AS-14130', 'CAS-640-68-6', 'D-Valine, Vetec(TM) reagent grade, 98%', 'CS-0010218', 'NS00079647', 'V0012', 'EN300-54608', 'C06417', 'D-Valine, suitable for cell culture, BioReagent', 'A847288', 'J-300291', 'Q27103152', '9040E22A-FFB5-4A57-A5DC-9F7B09E64F07', 'F1905-7038', 'VALNEMULIN HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'Z813018028', 'InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s', 'DVA', 'ACT04818', 'D-Valine', 'D-Valine', '640-68-6']	117.078979	0.0543	missing	mcebio	pluskal_mce_1D2_E7_id
HBUBKKRHXORPQB-FJFJXFQQSA-N	HBUBKKRHXORPQB	Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(F)n1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc(F)n1	Fludarabine	['Fludarabine', '21679-14-1', 'F-Ara-A', '2-Fluoro Ara-A', '(2R,3S,4S,5R)-2-(6-Amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Fludarabinum', '9-beta-D-Arabinofuranosyl-2-fluoroadenine', 'Fludarabine [INN]', 'Fludarabina', 'Fluradosa', '2-F-ara-A', 'NSC 118218', 'Fludarabinum [Latin]', 'CCRIS 3382', '2-Fluoro-9-beta-D-arabinofuranosyladenine', '(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '2-F-ARAA', '2-fluorovidarabine', 'Fludarabine (INN)', 'DTXSID4039657', 'UNII-P2K93U8740', 'HSDB 6964', '2F-Ara-A', 'NSC 118218H', '(2R,3S,4S,5R)-2-(6-amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'EINECS 244-525-5', 'MFCD00132942', 'NSC-118218', 'P2K93U8740', '9-b-d-arabinofuranosyl-2-fluoroadenine', '9H-Purin-6-amine, 9-beta-D-arabinofuranosyl-2-fluoro-', 'MLS000028687', 'DTXCID2019657', 'Adenine, 9-beta-D-arabinofuranosyl-2-fluoro-', '9-beta-D-arabinofuranosyl-2-fluoro-9H-purin-6-amine', 'Fludarabinum (Latin)', 'Fludarabine (Fludara)', 'SMR000058874', '2-Fluoroadenine-9-beta-D-arabinofuranoside', '2-Fluoroadenine arabinoside', 'Fludarabina [Spanish]', 'FaraA', 'Fluradosa (TN)', 'CAS-21679-14-1', '2-FLUORO-9-ARABINOADENINE', 'F-ara-A;NSC 118218', 'NSC118218', 'NCGC00181336-01', 'Fludarabine free base', 'Fludarabine des-phosphate', 'FLUDARABINE [MI]', '2-FLUORO-ARA-A', 'FLUDARABINE [HSDB]', 'FLUDARABINE [VANDF]', 'SCHEMBL3510', 'CHEMBL1568', 'FLUDARABINE [WHO-DD]', 'MLS006011578', 'cid_657237', 'GTPL4802', 'BDBM68391', 'CHEBI:94701', 'EX-A833', 'L01BB05', 'HBUBKKRHXORPQB-FJFJXFQQSA-N', 'BCPP000227', 'HMS2232K13', 'HMS3259F09', 'HMS3413N14', 'HMS3677N14', 'HMS3715F15', 'BCP01383', 'HY-B0069', 'Tox21_112795', 'Tox21_113419', 'HG1007', 's1491', 'AKOS015854911', 'AKOS015916481', 'Tox21_113419_1', 'BCP9000693', 'CCG-221147', 'DB01073', 'DS-1271', 'NC00633', '2-Fluoro-9-beta-arabinofuranosyladenine', '9-ss-D-Arabinofuranosyl-2-fluoroadenine', 'NCGC00021920-04', 'NCGC00181336-03', 'NCGC00182047-03', 'BP-25389', 'BP-55389', 'AM20090199', 'F0658', 'NS00003718', 'EN300-52641', 'C21550', 'D07966', 'AB00383071-11', 'AB00383071_13', 'SR-01000000270', '2-FLUORO-9-.BETA.-D-ARABINOFURANOSYLADENINE', '9-.BETA.-D-ARABINOFURANOSYL-2-FLUOROADENINE', '9-?-D-Arabinofuranosyl-2-fluoro-9H-purin-6-amine', '9-|A-D-Arabinofuranosyl-2-fluoro-9H-purin-6-amine', 'SR-01000000270-2', '9-(?-D-Arabinofuranosyl)-2-fluoro-9H-purin-6-amine', 'FLUDARABINE PHOSPHATE IMPURITY E [EP IMPURITY]', 'Z756440078', '9-.BETA.-D-ARABINOFURANOSYL-2-FLUORO-9H-PURIN-6-AMINE', 'FLUDARABINE PHOSPHATE IMPURITY, 2-FLUORO-ARA-ADENINE- [USP IMPURITY]', '(2R,3S,4S,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3S,4S,5R)-2-(6-amino-2-fluoro-purin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol', '(2R,3S,4S,5R)-2-(6-azanyl-2-fluoranyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '2-Fluoroadenine-9-beta-D-arabinofuranoside, DNA synthesis and methylation inhibitor', 'F-ara-A; NSC 118218', 'Fludarabine', 'Fludarabine', '21679-14-1']	285.087332	-2.64993	negative	mcebio	pluskal_mce_1D2_E7_id
ORDAZKGHSNRHTD-UXHICEINSA-N	ORDAZKGHSNRHTD	COc1c(OC)cc2c(c1)OCC1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)C21	COc1c(OC)cc2c(c1)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@@H]21	Deguelin	"['Deguelin', '522-17-8', '(-)-Deguelin', '(-)-cis-deguelin', 'DEGUELIN(-)', 'CHEBI:4357', 'K5Z93K66IE', 'MFCD01740600', ""(7aS,13aS)-9,10-Dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2,3-c:6,5-f']dichromen-7(7aH)-one"", ""(7aS,13aS)-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2,3-c:6,5-f']dichromen-7(7aH)-one."", 'Tocris-1770', 'SR-01000597503', 'UNII-K5Z93K66IE', '(-)-Deguelin;(-)-cis-Deguelin', 'Legumelin', 'CCRIS 8104', 'Spectrum_001044', 'DEGUELIN [MI]', 'Spectrum2_000298', 'Spectrum3_001122', 'Spectrum4_001965', 'Spectrum5_001852', 'SCHEMBL73183', 'BSPBio_002583', 'KBioGR_002434', 'KBioSS_001524', 'SPECTRUM201138', 'MLS006010295', 'SPBio_000236', 'CHEMBL393417', 'KBio2_001524', 'KBio2_004092', 'KBio2_006660', 'KBio3_002083', 'DTXSID10200231', 'HMS1923A05', 'HMS3268E12', ""3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)-"", 'EX-A4158', 'BDBM50505204', 'CCG-39856', 'LMPK12060019', 's8132', 'AKOS024456769', 'BCP9000596', 'CS-1802', 'SDCCGMLS-0066380.P001', 'NCGC00025288-01', 'NCGC00025288-02', 'NCGC00025288-03', '(-)-Deguelin, >98% (HPLC), powder', ""(7as,13as)-13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-3h-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7ah)-one"", 'AC-35505', 'AS-56004', 'HY-13425', 'SMR004701363', 'D5646', 'Q5251862', 'SR-01000597503-1', 'SR-01000597503-3', 'SR-01000597503-4', 'BRD-K61401890-001-02-0', 'BRD-K61401890-001-03-8', 'BRD-K61401890-001-04-6', '(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one', '(7AS,13AS)-13,13A-DIHYDRO-9,10-DIMETHOXY-3,3-DIMETHYL-3H-(1)BENZOPYRANO(3,4-B)PYRANO(2,3-H)(1)BENZOPYRAN-7(7AH)-ONE', ""(7aS,13aS)-9,10-Dimethoxy-3,3-dimethyl-13,13a-dihydro-3H,7aH-pyrano[2,3-c;6,5-f']dichromen-7-one"", '13,13aS-Dihydro-9,10-dimethoxy-3,3-dimethyl-3H-[1]benzopyrano[3,4-b]pyrano[2,3-h][1]benzopyran-7(7aS)-one', '3H-[1]Benzopyrano[3,4-b]pyrano[2,3-h][1]benzopyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS,13aS)-', ""3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-9,10-dimethoxy-3,3-dimethyl-, (7aS,13aS)-"", '(-)-Deguelin; (-)-cis-Deguelin', 'Deguelin', 'Deguelin', '522-17-8']"	394.141638	1.53172	positive	mcebio	pluskal_mce_1D2_E7_id
BRBFEAYMCMDULD-UHFFFAOYSA-N	BRBFEAYMCMDULD	O=c1c2c(ccc([N+](=O)[O-])c2)oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12	O=c1c2c(ccc([N+](=O)[O-])c2)oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12	PGAM1-IN-2	['PGAM1-IN-2', '2438637-66-0', 'N-(1-hydroxy-7-nitro-9-oxoxanthen-3-yl)-4-phenylbenzenesulfonamide', 'AKOS040734522', 'MS-29076', 'HY-128682', 'CS-0097151', 'G16805', 'PGAM1-IN-2', 'PGAM1-IN-2', '2438637-66-0']	488.067822	3.359190000000002	negative	mcebio	pluskal_mce_1D2_E8_id
NBIBDIKAOBCFJN-UHFFFAOYSA-N	NBIBDIKAOBCFJN	O=C(c1ccccc1)C(O)O	O=C(c1ccccc1)C(O)O	1075-06-5	['1075-06-5', '2,2-Dihydroxy-1-phenylethanone', '2,2-Dihydroxy-1-phenylethan-1-one', 'Ethanone, 2,2-dihydroxy-1-phenyl-', '2,2-Dihydroxy-1-phenyl-ethanone', '2,2-Dihydroxyacetophenone', '28631-86-9', 'Dioxyacetophenone', 'Dihydroxy 1-phenylethanone', 'Acetophenone, 2,2-dihydroxy-', 'alpha,alpha-Dihydroxyacetophenone', 'Phenylglyoxalhydrate', 'BRN 2437741', 'SCHEMBL157066', 'alpha,alpha-dihydroxy-acetophenone', 'DTXSID501032251', '2,2-Dihydroxy-1-phenylethanone #', 'MFCD05148876', 'NSC249825', 's5425', '.alpha.,.alpha.-Dihydroxyacetophenone', 'AKOS006293453', 'CCG-266223', 'NSC 249825', 'NSC-249825', 'AC-20890', 'SY046839', 'HY-128407', 'CS-0099611', 'D70386', 'EN300-310852', '3-07-00-03443 (Beilstein Handbook Reference)', 'Acetophenone, dihydroxy-', '1075-06-5', '2,2-Dihydroxy-1-phenylethan-1-one', '1075-06-5']	152.047344	0.12529	missing	mcebio	pluskal_mce_1D2_E8_id
UYYMWNUDIOPESF-UHFFFAOYSA-N	UYYMWNUDIOPESF	O=c1oc2c(C3OCCCO3)c(O)ccc2c2c1CNCC2	O=c1oc2c(C3OCCCO3)c(O)ccc2c2c1CNCC2	B I09	['B I09', '1607803-67-7', 'BI09', 'B-I09', 'CHEMBL3265268', '7-(1,3-Dioxan-2-yl)-1,2,3,4-tetrahydro-8-hydroxy-5H-[1]benzopyrano[3,4-c]pyridin-5-one', 'UYYMWNUDIOPESF-UHFFFAOYSA-N', 'SCHEMBL16198368', 'EX-A3716', 'BDBM50013812', 'AKOS032947173', 'MS-24380', 'HY-107400', 'CS-0028408', 'G16033', '7-(1,3-dioxan-2-yl)-8-hydroxy-1,2,3,4-tetrahydrochromeno[3,4-c]pyridin-5-one', '7-(1,3-dioxan-2-yl)-8-hydroxy-3,4-dihydro-1H-chromeno[3,4-c]pyridin-5(2H)-one', 'B I09', 'B I09', '1607803-67-7']	303.110673	1.4247299999999998	positive	mcebio	pluskal_mce_1D2_E8_id
JNODQFNWMXFMEV-UHFFFAOYSA-N	JNODQFNWMXFMEV	Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1	Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1	Dimebolin	['Dimebolin', 'Latrepirdine', '3613-73-8', 'Dimebon', 'Dimebone', '2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole', '2,8-Dimethyl-5-(2-(6-methylpyridin-3-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', 'CHEMBL589390', 'OD9237K1Z6', 'Dimeboline', 'PF-01913539', 'Preparation 84', '2,3,4,5-Tetrahydro-2,8-dimethyl-5-(2-(6-methyl-3-pyridyl)ethyl)-1H-pyrido(4,3-b)indole', '2,3,4,5-Tetrahydro-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-1H-pyrido[4,3-b]indole', '2,8-Dimethyl-5-[2-(6-methyl-pyridin-3-yl)-ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', 'SMR001317776', 'Latrepirdine [USAN]', 'Latrepirdine [USAN:INN]', 'BRN 0622478', 'UNII-OD9237K1Z6', '2,3,4,5-tetrahydro-2,8-dimethyl-5-[2-(6-methyl-3-pyridyl)ethyl]-1H-pyrido[4,3-b]indole', '2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', 'DIMEBOLIN [MI]', 'Latrepirdine (USAN/INN)', 'LATREPIRDINE [INN]', 'LATREPIRDINE [MART.]', 'MLS002264475', 'MLS006013366', 'LATREPIRDINE [WHO-DD]', 'SCHEMBL292354', 'LATREPIRDINE HYDROCHLORIDE', 'CHEBI:92976', 'DTXSID20189705', 'BCPP000257', 'HMS2200M23', 'HMS3327A20', 'BCP02189', 'EX-A1498', 'BDBM50305261', 'MFCD00387540', 'AKOS005146217', 'AC-5146', 'BCP9000611', 'DB11725', '1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2,8-dimethyl-5-(2-(6-methyl-3-pyridyl)ethyl)-', 'NCGC00182554-01', 'NCGC00182554-02', 'NCGC00182554-04', 'AS-35091', 'NS00070385', 'D09917', 'Q408580', 'J-520335', '9-(2-(2-Methyl-5-pyridyl)ethyl)-3,6-dimethyl-1,2,3,4-tetrahydro-.gamma.-carboline', '1H-PYRIDO(4,3-B)INDOLE, 2,3,4,5-TETRAHYDRO-2,8-DIMETHYL-5-(2-(6-METHYL-3-PYRIDINYL)ETHYL)-', '2,8-Dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', '2,8-Dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole #', '5-(2-{2,8-DIMETHYL-1H,2H,3H,4H,5H-PYRIDO[4,3-B]INDOL-5-YL}ETHYL)-2-METHYLPYRIDINE', 'Dimebolin-Dihydrochloride', 'DB-069323', 'FT-0660444', '2,8-dimethyl-5-[2-(6-methyl-3-pyridyl)ethyl]-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole', '2,8-Dimethyl-5-[2-(6-methyl-pyridin-3-yl)-ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole                                                                    dimebolin', '97657-92-6', 'Latrepirdine (dihydrochloride)', 'LATREPIRDINE DIHYDROCHLORIDE', 'Dimebolin dihydrochloride', 'Dimebon dihydrochloride', 'Latrepirdine 2HCl', 'Dimebolin hydrochloride', 'Latrepirdine dihydrochloride [USAN]', '8B9414QQ5M', '2,8-Dimethyl-5-(2-(6-methylpyridin-3-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole dihydrochloride', '2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;dihydrochloride', 'Latrepirdine dihydrochloride (USAN)', '2,3,4,5-Tetrahydro-2,8-dimethyl-5-[2-(6-methyl-3-pyridyl)ethyl]-1H-pyrido[4,3-b]indole dihydrochloride', '2,8-Dimethyl-5-[2-(6-methyl-pyridin-3-yl)-ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole dihydrochloride', 'Dimebon dihydrochloride hydrate', 'UNII-8B9414QQ5M', '2,8-Dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole dihydrochloride', '2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole,dihydrochloride', 'SCHEMBL293658', 'CHEMBL2105703', 'LATREPIRDINEDIHYDROCHLORIDE', 'DTXSID10243103', 'BCP14036', 's1245', 'DIMEBOLIN DIHYDROCHLORIDE [MI]', 'AKOS015896531', 'CCG-268551', 'CS-5771', 'HY-14537', 'MS-26555', 'FT-0704257', 'LATREPIRDINE DIHYDROCHLORIDE [WHO-DD]', 'D09918', 'E98697', 'A915372', 'Q27270139', '1H-PYRIDO(4,3-B)INDOLE, 2,3,4,5-TETRAHYDRO-2,8-DIMETHYL-5-(2-(6-METHYL-3- PYRIDINYL)ETHYL)-, HYDROCHLORIDE (1:2)', '1H-PYRIDO(4,3-B)INDOLE, 2,3,4,5-TETRAHYDRO-2,8-DIMETHYL-5-(2-(6-METHYL-3-PYRIDINYL)ETHYL)-, DIHYDROCHLORIDE', '2,3,4,5-Tetrahydro-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-1H-pyrido[4,3-b]indole dihydrochloride', '2,3,4,5-tetrahydro-2,8-dimethyl-5-[2-(6-methyl-3-pyridyl)ethyl]-1H-pyrido[4,3-b]indole 2HCl', '9-(2-(2-METHYLPYRIDYL-5)ETHYL)-3,6-DIMETHYL-1,2,3,4-TETRAHYDRO-.GAMMA.-CARBOLINE 2HCL', 'Dimebolin', 'Latrepirdine (dihydrochloride)', '97657-92-6']	319.204848	3.181770000000002	missing	mcebio	pluskal_mce_1D2_E8_id
WHXMKTBCFHIYNQ-SECBINFHSA-N	WHXMKTBCFHIYNQ	CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1	C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1	LEVOSIMENDAN	['LEVOSIMENDAN', '141505-33-1', 'Simdax', '(R)-Simendan', '(-)-OR-1259', 'OR-1259', 'Simendan, (r)-', 'CHEBI:50567', 'OR1259', 'NSC-759644', '2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile', 'Levosimedan', 'DTXSID9046445', 'C6T4514L4E', '(R)-((4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono) propanedintrile', '(R)-N-(4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyl dicyanide', 'Levosimendan [INN]', 'Mesoxalonitrile (p-((R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-pyridazinyl)phenyl)hydrazone', 'DTXCID7026445', 'levosimendanum', '(R)-(4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyl dicyanide', 'Simsndan;OR-1259', '1-cyano-N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}methanecarbohydrazonoyl cyanide', 'SMR002529692', 'Simdax (TN)', 'CAS-141505-33-1', 'Levosimendan (USAN/INN)', 'Levosimendan [USAN:INN]', 'UNII-C6T4514L4E', 'Levosimendan- Bio-X', 'OR 1259', 'LEVOSIMENDAN [MI]', 'LEVOSIMENDAN [USAN]', '((4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrile', 'Mesoxalonitrile (-)-(p((R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazone', 'SCHEMBL83243', 'LEVOSIMENDAN [MART.]', 'MLS003899227', 'MLS006010741', 'LEVOSIMENDAN [WHO-DD]', 'CHEMBL2051955', 'Levosimendan, >=98% (HPLC)', 'WHXMKTBCFHIYNQ-SECBINFHSA-N', 'HMS3264G03', 'HMS3884N17', 'KUC109648N', 'Pharmakon1600-01502356', 'BCP07048', 'Tox21_112191', 'Tox21_113768', 'BDBM50469700', 'MFCD00867135', 'NSC759644', 's2446', 'AKOS015895214', 'Tox21_112191_1', 'AC-1752', 'AM84381', 'CCG-213048', 'DB00922', 'DS-8918', 'NSC 759644', '({4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)propanedintrile', '2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile', 'KSC-210-010', 'NCGC00253641-01', 'NCGC00263564-01', 'NCGC00263564-02', 'BM164625', 'HY-14286', 'L0320', 'SW219172-1', 'D04720', 'N12889', 'AB01562970_01', 'AB01562970_02', 'A807767', 'EN300-18567987', 'Q162541', 'SR-01000931342', 'SR-01000931342-2', '1-beta-D-Ribofuranose-1H-1,2,4-triazole-3-methylcarbonate', '(R)-N-(4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyldicyanide', '2-(2-(4-((4R)-1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZINYLIDENE)PROPANEDINITRILE', 'Mesoxalonitrile (-)-(p((R)-1,4,5,6-tetrahydro-4-methyl-6- oxo-3-pyridazinyl)phenyl)hydrazone', 'PROPANEDINITRILE, ((4-(1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZONO)-, (R)-', 'PROPANEDINITRILE, 2-(2-(4-((4R)-1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZINYLIDENE)-', 'ACT02710', 'A11874', 'Simsndan; OR-1259', 'LEVOSIMENDAN', 'Levosimendan', '141505-33-1']	280.107259	0.9264399999999998	missing	mcebio	pluskal_mce_1D2_E8_id
NLGJRBLPUVEYKC-UHFFFAOYSA-N	NLGJRBLPUVEYKC	O=C(O)c1ccc(-n2[nH]c3c4cccc(F)c4ncc3c2=O)cc1	O=C(O)c1ccc(-n2[nH]c3c4cccc(F)c4ncc3c2=O)cc1	CD80-IN-3	['CD80-IN-3', '486449-65-4', 'benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[4,3-c]quinolin-2-yl)-', '4-(6-Fluoro-3-oxo-3,5-dihydro-2H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid', '4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid', '4-(6-fluoro-3-oxo-3,5-dihydro-pyrazolo[4,3-c]quinolin-2-yl)-benzoic acid', '4-(6-Fluoro-3-oxo-3,5-dihydro-pyrazolo[4,3-c]quinolin-2-yl]-benzoic acid', '4-{6-FLUORO-3-OXO-1H-PYRAZOLO[4,3-C]QUINOLIN-2-YL}BENZOIC ACID', 'SCHEMBL5142824', 'DTXSID10349270', 'LBEWFVRAHKOLOU-UHFFFAOYSA-N', 'AKOS040732752', 'MS-24793', 'HY-100891', 'CS-0020553', 'G17387', '4-(6-Fluoro-3-oxo-3,5-dihydropyrazolo[4,3-c]quinolin-2-yl)benzoic acid', 'Benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[4,3-c]quinolin-2-yl)- (9CI)', 'CD80-IN-3', 'CD80-IN-3', '486449-65-4']	323.070619	2.502630000000001	both	mcebio	pluskal_mce_1D2_E8_id
SFLSHLFXELFNJZ-QMMMGPOBSA-N	SFLSHLFXELFNJZ	NCC(O)c1cc(O)c(O)cc1	NC[C@H](O)c1cc(O)c(O)cc1	norepinephrine	['norepinephrine', 'noradrenaline', 'L-Noradrenaline', '51-41-2', 'Levarterenol', 'Arterenol', '(R)-Noradrenaline', 'Levophed', '(-)-Norepinephrine', 'L-Norepinephrine', '(-)-NORADRENALINE', '(R)-Norepinephrine', 'Aktamin', 'Levonor', 'L-arterenol', 'Levonoradrenaline', '4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol', '(-)-Arterenol', 'Levonorepinephrine', 'Adrenor', 'Sympathin E', '(R)-(-)-Norepinephrine', 'Norepirenamine', 'Noradrenalin', 'Nor-Epirenan', 'norepinephrinum', 'Levoarterenol', 'Noradrenalinum', 'Norartrinal', '(R)-4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol', 'Levarterenolo', 'Noradrenalina', 'Noreinefrina', 'Nor adrenalin', 'D-(-)-Noradrenaline', 'L-3,4-dihydroxyphenylethanolamine', 'norepinefrina', '(-)-alpha-(Aminomethyl)protocatechuyl alcohol', 'l-1-(3,4-Dihydroxyphenyl)-2-aminoethanol', 'l-2-Amino-1-(3,4-dihydroxyphenyl)ethanol', '(-)-(R)-Norepinephrine', 'Noreinefrina [INN-Spanish]', 'Nor adrenalin (TN)', 'Norepinephrinum [INN-Latin]', 'L-alpha-(aminomethyl)-3,4-dihydroxybenzyl alcohol', '4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-', 'Nor-adrenaline', 'UNII-X4W3ENH1CV', 'EINECS 200-096-6', '1,2-Benzenediol, 4-[(1R)-2-amino-1-hydroxyethyl]-', 'NSC-757246', 'BRN 4231961', 'DTXSID5023378', 'Norepinephrine (INN)', 'HSDB 7772', 'Benzyl alcohol, alpha-(aminomethyl)-3,4-dihydroxy-, (-)-', 'X4W3ENH1CV', 'CHEMBL1437', '51-41-2 (free base)', 'DTXCID203378', 'CHEBI:18357', '4-[(1R)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol', '1,2-Benzenediol, 4-((R)-2-amino-1-hydroxyethyl)-', 'NSC 757246', 'Levarterenolo [DCIT]', 'Noradrenalina [Italian]', 'Noradrenalin, l-', 'Noreinefrina (INN-Spanish)', 'NOREPINEPHRINE [INN]', 'Norepinephrinum (INN-Latin)', 'NORADRENALINE (MART.)', 'NORADRENALINE [MART.]', 'd-Arterenol', '(1R)-2-AMINO-1-(3,4-DIHYDROXYPHENYL)ETHANOL', '1,2-Benzenediol, 4-((1R)-2-amino-1-hydroxyethyl)-', '(+)-Noradrenaline', 'NOREPINEPHRINE (USP IMPURITY)', 'NOREPINEPHRINE [USP IMPURITY]', '1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYETHYL)-, (R)-(R-(R*,R*))-2,3-DIHYDROXYBUTANEDIOATE', 'ADRENALINE IMPURITY B (EP IMPURITY)', 'ADRENALINE IMPURITY B [EP IMPURITY]', 'Noradrenaline (JP15)', 'ADRENALINE TARTRATE IMPURITY B (EP IMPURITY)', 'ADRENALINE TARTRATE IMPURITY B [EP IMPURITY]', '(-)-Arterenol free base', 'Norepinephrine Noradrenalin', 'noradranalinum', 'noradrAnaline', 'Noradrenline', 'R-norepinephrine', '1-Noradrenaline', 'DermX', 'MFCD00025592', 'Norepinephrine [INN:BAN:JAN]', 'E5E', '(R)-4-(2-Amino-1-hydroxyethyl)benzene-1,2-diol', '(-)-Noradrec', '(?)-Norepinephrine', 'Norepinephrine1530', 'Spectrum_001009', 'Noradrenaline (JP17)', 'Spectrum2_001064', 'Spectrum3_000520', 'Spectrum4_000078', 'Spectrum5_001068', 'bmse000404', '1,2-Benzenediol,4-(2-amino-1-hydroxyethyl)-', 'NORADRENALINE [JAN]', 'NOREPINEPHRINE [MI]', 'SCHEMBL2609', 'BSPBio_002079', 'GTPL505', 'KBioGR_000635', 'KBioSS_001489', 'NOREPINEPHRINE [HSDB]', '4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol', 'MLS006010883', 'DivK1c_000230', 'NOREPINEPHRINE [VANDF]', 'SPECTRUM1500436', 'SPBio_001048', 'Levarterenol;Levophed;Arterenol', 'SGCUT00123', 'NOREPINEPHRINE [WHO-DD]', 'HMS500L12', 'KBio1_000230', 'KBio2_001489', 'KBio2_004057', 'KBio2_006625', 'KBio3_001579', 'C01CA03', 'D53D5E3A-2360-4CA9-8031-6C2CD4062FD5', 'NINDS_000230', '1-3,4-Dihydroxyphenylethanolamine', 'HMS1920B08', 'HMS2089E18', 'HMS2091J08', 'HMS3887I07', 'Pharmakon1600-01500436', 'to_000024', 'Tox21_301944', 'BDBM50029051', 'CCG-40104', 'NSC757246', 'PDSP1_001111', 'PDSP2_001095', 's9507', 'AKOS006345192', 'AKOS015854572', 'DB00368', 'SDCCGSBI-0050082.P004', 'CAS-51-41-2', 'IDI1_000230', 'NCGC00159406-03', 'NCGC00159406-04', 'NCGC00159406-05', 'NCGC00159406-06', 'NCGC00159406-07', 'NCGC00159406-08', 'NCGC00159406-09', 'NCGC00159406-10', 'NCGC00159406-11', 'NCGC00159406-17', 'NCGC00255328-01', 'AS-56654', 'HY-13715', 'SMR000058585', '(-)-Norepinephrine, >=98%, crystalline', '(R)-4-(2-Amino-1-hydroxyethyl)catechol', 'SBI-0050082.P003', '1-1-(3,4-Dihydroxyphenyl)-2-aminoethanol', '1-2-Amino-1-(3,4-dihydroxyphenyl)ethanol', 'CS-0007744', 'NS00008449', '(-)-alpha-(Aminomethyl)protocatechu-yl alcohol', 'A12589', 'C00547', 'D00076', 'EN300-378087', 'AB00052424-06', 'AB00052424_07', 'AB00052424_08', '1-alpha-(Aminomethyl)-3,4-dihydroxybenzyl alcohol', 'Q186242', 'W-105896', '(-)-.ALPHA.-(AMINOMETHYL)-3,4-DIHYDROXYBENZYL ALCOHOL', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-(-)-', 'Benzyl alcohol, .alpha.-(aminomethyl)-3,4-dihydroxy-, (+)-', '65277-62-5', 'Ecteinascidins', 'ALBB-006229', 'STK503776', '(-)-NORADRENALINE/ 1,?2-?Benzenediol, 4-?[(1R)?-?2-?amino-?1-?hydroxyethyl]?-', '86941-27-7', '329-56-6', 'Norepinephrine (hydrochloride)', 'Norepinephrine hydrochloride', 'L-Noradrenaline hydrochloride', 'l-Arterenol hydrochloride', 'NORADRENALINE HYDROCHLORIDE', 'L-Norepinephrine hydrochloride', 'L-Norepinephrine HCl', '(-)-Noradrenaline hydrochloride', '4W6461XR05', '329-56-6 (HCl)', '(R)-4-(2-Amino-1-hydroxyethyl)benzene-1,2-diol hydrochloride', '(-)-Arterenol hydrochloride', '(-)-Norepinephrine hydrochloride', 'Arterenol hydrochloride', 'Norepinephrine HCl', 'Aktamin hydrochloride', 'Levophed hydrochloride', 'Nor-adrenalin hydrochloride', 'UNII-4W6461XR05', 'Norepinephrine hydrochloride, L-', 'Arterenol (TN)', 'EINECS 206-345-5', 'ATERENOL', 'Norepinephrine hydrochoride', 'SCHEMBL2249', 'Levarterenol (hydrochloride);L-Noradrenaline (hydrochloride)', 'CHEMBL3248963', 'BENZYL ALCOHOL, alpha-(AMINOMETHYL)-3,4-DIHYDROXY-, HYDROCHLORIDE, (-)-', 'HY-13715A', 'AKOS007930213', 'NORADRENALINE HYDROCHLORIDE [MI]', 'MS-23117', 'R-(-)-NORADRENALINE HYDROCHLORIDE', 'NORADRENALINE HYDROCHLORIDE [MART.]', 'NOREPINEPHRINE HYDROCHLORIDE [WHO-DD]', 'R-(-)-NOREPINEPHRINE MONOHYDROCHLORIDE', 'D08284', 'F85012', 'N-8600', 'NORADRENALINE HYDROCHLORIDE [EP IMPURITY]', 'NORADRENALINE HYDROCHLORIDE [EP MONOGRAPH]', 'Q27260585', 'L-alpha-(Aminomethyl)-3,4-dihydroxybenzyl alcohol hydrochloride', '(1R)-2-AMINO-1-(3,4-DIHYDROXYPHENYL)ETHANOL HYDROCHLORIDE', '4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydrochloride', '1,2-BENZENEDIOL, 4-((1R)-2-AMINO-1-HYDROXYETHYL)-, HYDROCHLORIDE', '4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol hydrochloride (1:1)', 'L-Norepinephrine hydrochloride, >=98.0% (sum of enantiomers, HPLC)', '1,2-BENZENEDIOL, 4-((1R)-2-AMINO-1-HYDROXYETHYL)-, HYDROCHLORIDE (1:1)', 'BENZYL ALCOHOL, .ALPHA.-(AMINOMETHYL)-3,4-DIHYDROXY-, HYDROCHLORIDE, (-)-', 'Levarterenol (hydrochloride); L-Noradrenaline (hydrochloride)', 'norepinephrine', 'Norepinephrine (hydrochloride)', '329-56-6']	169.073893	-0.8896300000000004	positive	mcebio	pluskal_mce_1D2_E8_id
YIUMXULORVBWLL-SPGDJUBISA-N	YIUMXULORVBWLL	O=C1C(=CC=Cc2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1	O=C1/C(=C/C=C/c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1	CU-3	['CU-3', '(5Z,2E)-CU-3', '1815598-71-0', '861123-84-4', 'MLS000778639', 'N-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide', 'N-{5-[(E)-3-Furan-2-yl-prop-2-en-(Z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-benzenesulfonamide', 'SMR000415433', '5-(3-(2-Furyl)prop-2-enylidene)-3-[(phenylsulfonyl)amino]-2-thioxo-1,3-thiazolidin-4-one', 'N-((Z)-5-((E)-3-(Furan-2-yl)allylidene)-4-oxo-2-thioxothiazolidin-3-yl)benzenesulfonamide', 'CHEMBL1416439', 'BDBM50729', 'cid_6393804', 'HMS2750D20', '5-(3-(2-Furyl)prop-2-enylidene)-3- [(phenylsulfonyl)amino]-2-thioxo-1,3-thiazolidin-4-one', 'N-[(5Z)-5-[(2E)-3-(FURAN-2-YL)PROP-2-EN-1-YLIDENE]-4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-3-YL]BENZENESULFONAMIDE', 'AKOS032391613', 'AKOS040748195', '5-(3-(2-Furyl)prop-2-enylidene)-3-', 'MS-26563', 'HY-121638', 'CS-0082937', 'MLS000778639-02', 'F82374', 'AB00655991-02', '[(phenylsulfonyl)amino]-2-thioxo-1,3-thiazolidin-4-one', 'N-[(5Z)-5-[(E)-3-(2-furanyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]benzenesulfonamide', 'N-[(5Z)-5-[(E)-3-(2-furyl)prop-2-enylidene]-4-keto-2-thioxo-thiazolidin-3-yl]benzenesulfonamide', 'N-[(5Z)-5-[(E)-3-(2-furyl)prop-2-enylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzenesulfonamide', 'N-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide', 'C16H12N2O4S3', 'CU-3', '(5Z,2E)-CU-3', '1815598-71-0']	391.99592	2.767780000000001	missing	mcebio	pluskal_mce_1D2_E8_id
OUPZKGBUJRBPGC-UHFFFAOYSA-N	OUPZKGBUJRBPGC	O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1	O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1	Triglycidyl isocyanurate	"['Triglycidyl isocyanurate', '2451-62-9', '1,3,5-Triglycidyl isocyanurate', '1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione', 'Triglycidylisocyanurate', 'Tris(2,3-epoxypropyl) isocyanurate', 'Glycidyl isocyanurate', 'Tri(epoxypropyl)isocyanurate', 'Tris(2,3-epoxypropyl)isocyanurate', 'Tris(epoxypropyl) isocyanurate', 'XB 2615', '1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)-', 'Tris(2-epoxypropyl) isocyanurate', '1,3,5-Triglycidylisocyanuric acid', ""N,N',N''-Triglycidyl isocyanurate"", 'DTXSID4026262', 'TGIC', '28825-96-9', 'MLS002703049', 'TGT', 's-Triazine-2,4,6(1H,3H,5H)-trione, tris(2,3-epoxypropyl)-', 'Isocyanuric Acid Triglycidyl Ester', 's-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2,3-epoxypropyl)-', 'NSC 296934', 'NSC-296934', 'MFCD00080670', 'NSC296934', 'NCGC00091182-01', 'Isocyanuric Acid Tris(2,3-epoxypropyl) Ester', 'NSC 296964', 'BRN 0765833', '1,5-Triglycidyl isocyanurate', 'DTXCID606262', '1,5-Triglycidylisocyanuric acid', 'Araldite PT 810', '1,3,5-Triglycidyl isocyanurate(Columns or Chunks or pellets)', 'GATGI', '1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-oxiranylmethyl)-', '1,3,5-Triglycidyl-s-triazinetrione', 'Tris(epoxypropyl)isocyanurate', 'SMR001223822', 'CAS-2451-62-9', 'CCRIS 6112', 'Triglycidyl Isocyanurate (TGIC)', 'HSDB 7188', 'EINECS 219-514-3', '1,3,5-TRIGLYCIDYLISOCYANURATE', '.alpha.-triglycidyl isocyanurate', 's-Triazine-2,6(1H,3H,5H)-trione, 1,3,5-tris(2,3-epoxypropyl)-', '1,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)-', 'UNII-58P91Z020D', 'NSC-296964', '1,3,5-Tris(oxiranylmethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione', 'EC 219-514-3', 'Isocyanuric Acid (S,S,S)-Tris(2,3-epoxypropyl) Ester', 'SCHEMBL4932', 'Isocyanuricacidtriglycidylester', 'MLS006011655', 'CHEMBL453863', 'BDBM442751', 'Tox21_111097', 'Tox21_201660', 'Tox21_300119', 'NSC296964', 's2427', 'Triglycidyl Isocyanurate (Teroxirone)', 'AKOS000269627', 'AKOS016039416', '58P91Z020D', 'CS-W012150', 'HY-W011434', 'NCGC00091182-02', 'NCGC00091182-03', 'NCGC00091182-04', 'NCGC00091182-05', 'NCGC00091182-06', 'NCGC00091182-07', 'NCGC00254066-01', 'NCGC00259209-01', 'AC-18356', 'AS-12208', 'NCI60_002484', 'SY052501', 'DB-046472', 'I0428', 'NS00001196', 'F20307', 'Tris(2,3-epoxypropyl) Isocyanurate Isocyanurate', 'A817349', 'Q2453240', 'W-107310', 'F0777-0193', '1,3,5-Tris(2-oxiranylmethyl)-1,3,5-triazinane-2,4,6-trione #', 'TRIS[(OXIRAN-2-YL)METHYL]-1,3,5-TRIAZINANE-2,4,6-TRIONE', '1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1,3,5-tris(2-oxiranylmethyl)-,homopolymer', '1,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)-, (.alpha.)-', '1,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)-, (.beta.)-', 'Teroxirone', 'FT-0627405', 'Triglycidyl Isocyanurate (Electronic Grade, Type 1)', 'Triglycidyl Isocyanurate (Electronic Grade, Type 2)', 'Triglycidyl Isocyanurate (Powder Coating Grade, Type 7)', 'Triglycidyl Isocyanurate (Powder Coating Grade, Type 8)', '1,3,5-Tris(2-oxiranylmethyl)-1,3,5-triazinane-2,4,6-trione', 'TGIC; Teroxirone', 'Triglycidyl isocyanurate', 'Triglycidyl isocyanurate', '2451-62-9']"	297.096085	0.0677699999999996	positive	mcebio	pluskal_mce_1D2_E8_id
OYVAGSVQBOHSSS-NHOVFDEISA-O	OYVAGSVQBOHSSS	Cc1c(C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc2nc(-c3nc(C(=O)NCCC[S+](C)C)cs3)cs2)C(C)O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(N)=O)C2O)c2cnc[nH]2)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1N	Cc1c(C(=O)N[C@H](C(=O)N[C@@H](C)[C@H](O)[C@@H](C)C(=O)N[C@@H](C(=O)NCCc2nc(-c3nc(C(=O)NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(N)=O)NC[C@@H](N)C(N)=O)nc1N	bleomycin a2	['bleomycin a2', 'Bleomycin sulfate', 'NCGC00346501-07', 'AB01274772-01', 'AB01274772_02', '67763-87-5', 'Bleomycin (hydrochloride)', 'HY-17565A', 'CS-0131163', 'EN300-33291367', 'bleomycin a2', 'Bleomycin (hydrochloride)', '67763-87-5']	1414.518432	-8.792470000000016	missing	mcebio	pluskal_mce_1D2_E8_id
MLEBFEHOJICQQS-UHFFFAOYSA-N	MLEBFEHOJICQQS	CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1	CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1	Dansylcadaverine	['Dansylcadaverine', '10121-91-2', 'monodansylcadaverine', 'Monodansyl cadaverine', 'n-(5-aminopentyl)-5-(dimethylamino)naphthalene-1-sulfonamide', '1-Naphthalenesulfonamide, N-(5-aminopentyl)-5-(dimethylamino)-', 'N-(5-Aminopentyl)-5-(dimethylamino)naphthalene-1-sulphonamide', 'I9N81SC5HD', 'N-(5-Aminopentyl)-5-dimethylamino-1-naphthalenesulfonamide', 'EINECS 233-326-9', 'UNII-I9N81SC5HD', 'N-monodansylcadaverine', 'MONODANSYL-CADAVERINE', 'SCHEMBL107806', 'CHEBI:52007', 'N-monodansyl-1,5-diaminopentane', 'DTXSID40143788', 'MLEBFEHOJICQQS-UHFFFAOYSA-N', 'Bio1_000483', 'Bio1_000972', 'Bio1_001461', 'N-(Dimethyl-amino-naphtha-lene-sulfonyl)-1,5-pentane-diamine', 'Dansylcadaverine, >=97% (TLC)', 'HY-D1027', 'MFCD00042704', 'AKOS015915995', 'CS-8078', 'AS-71334', 'NS00023037', 'E77865', 'J-000343', 'Q4154886', 'Dansylcadaverine, BioReagent, suitable for fluorescence, >=99.0% (HPLC)', '5-Dimethylaminonaphthalene-1-(n-(5-aminopentyl))-sulfonamide', 'N-(5-Amino-pentyl)-5-di-methyl-amino-naphtha-lene-1-sulfon-amide', 'FT-0620362', 'A16942', 'Dansylcadaverine', 'Dansylcadaverine', '10121-91-2']	335.166748	1.3960599999999996	positive	mcebio	pluskal_mce_1D2_E9_id
YMDXZJFXQJVXBF-STHAYSLISA-N	YMDXZJFXQJVXBF	CC1OC1P(=O)(O)O	C[C@@H]1O[C@@H]1P(=O)(O)O	FOSFOMYCIN	['FOSFOMYCIN', 'phosphomycin', 'Phosphonomycin', '23155-02-4', 'Fosfocina', 'Fosfonomycin', 'Veramina', 'Fosfomycinum', 'Fosfomicina', 'Fosfomycine', 'Antibiotic 833A', 'Phosphonemycin', '[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid', 'Infectophos', 'Fosfomicin', 'Levo-phosphonomycin', 'Phosphonic acid, (3-methyloxiranyl)-, (2R-cis)-', '(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid', '(1R,2S)-epoxypropylphosphonic acid', '(2R-cis)-(3-Methyloxiranyl)phosphonic acid', 'UNII-2N81MY12TE', 'L-cis-1,2-epoxypropylphosphonic acid', '2N81MY12TE', 'ZTI-01', '(1R,2S)-epoxypropylphosphonate', 'Phosphomycin disodium salt', 'CHEBI:28915', 'J01XX01', 'EINECS 245-463-1', 'MK-955', 'Fosfomycine [INN-French]', 'Fosfomycinum [INN-Latin]', 'Fosfomicina [INN-Spanish]', 'BRN 1680831', 'cis-(1R,2S)-epoxypropylphosphonic acid', 'CHEMBL1757', 'Phosphonicacid, P-[(2R,3S)-3-methyl-2-oxiranyl]-', '883A', '1R-cis-(1,2-epoxypropyl)phosphonic acid', 'Phosphonic acid, (1,2-epoxypropyl)-, (1R,2S)-(-)-', 'DTXSID4048480', '((2R,3S)-3-methyloxiran-2-yl)phosphonic acid', '25030-76-6', 'cis-(2-Methyloxiranyl)-phosphonic acid', 'FCM', 'Calcium fosfomycin', 'Fosfomycine (INN-French)', 'Fosfomycinum (INN-Latin)', 'Fosfomicina (INN-Spanish)', 'FOSFOMYCIN (MART.)', 'FOSFOMYCIN [MART.]', '1,2-EPOXYPROPYLPHOSPHONIC ACID', 'NSC-758170', 'Fosfomycin (USAN/INN)', 'Fosfomycin [USAN:INN:BAN]', 'FOSFOMYCIN [MI]', 'FOSFOMYCIN [INN]', 'FOSFOMYCIN [JAN]', 'Fosfomycin (compound 1)', 'FOSFOMYCIN [USAN]', 'FOSFOMYCIN [VANDF]', 'Fosfomycinfor culture media', 'FOSFOMYCIN [WHO-DD]', 'SCHEMBL50951', 'BIDD:GT0448', 'BRN 1680831, Fosfocina', 'DTXCID0028454', 'GTPL10813', 'HY-B1075A', 'BCP24891', 'BDBM50024894', 'DB00828', '(2R,3S)-3-methyloxiran-2-ylphosphonate', '(1R, 2S)-1,2-epoxypropyl-phosphonic acid', 'CS-0013612', 'NS00001405', '(2R,3S)-3-methyloxiran-2-ylphosphonic acid', '(3-Methyl-oxiranyl)-phosphonic acid(Na salt)', 'Fosfomycin (part of FOSFOMYCIN TROMETAMOL)', 'C06454', 'D04253', 'Q183554', 'W-107422', 'BRD-K81101512-234-01-9', 'Phosphonic acid, P-[(2R,3S)-3-methyl-2-oxiranyl]-', '6F066DFF-696A-4A94-AF78-A28430EBE5BA', 'Fosfomycin disodium salt', 'FT-0774116', '26016-98-8', 'Fosfomycin (calcium)', 'fosfomycin calcium', 'Fosmicin', 'Calcium phosphomycin', 'Phosphomycin calcium', 'Phosphomycin calcium salt', 'DTXSID1045873', 'CHEBI:79400', '76EIK6888N', 'Phosphonic acid, [(2R,3S)-3-methyloxiranyl]-, calcium salt (1:1)', 'calcium [(2R,3S)-3-methyloxiran-2-yl]phosphonate', 'Calcium phosphonomycin', '26472-47-9', 'EINECS 247-408-7', 'Fosfomycin calcium [JAN]', 'Calcium hydrogen (2R-cis)-(3-methyloxiranyl)phosphonate', 'UNII-76EIK6888N', 'NCGC00094949-01', 'Fosfocin (TN)', 'phosphonomycin calcium', 'FOSFOMYCIN CALCIU', 'Phosphonic acid, (3-methyloxiranyl)-, calcium salt (1:1), (2R-cis)-', 'SCHEMBL1649374', 'CHEMBL3188549', 'DTXCID9025873', 'Fosfomycin Calciumfor culture media', 'FOSFOMYCIN CALCIUM [WHO-DD]', 'HY-B1075', 'Tox21_111366', 'MFCD13185145', 'AKOS015895510', 'Phosphonic acid, (1,2-epoxypropyl)-, calcium salt (1:1), (1R,2S)-(-)-', 'CS-4631', 'NSC 758170', 'FOSFOMYCIN CALCIUM HYDRATE [JAN]', 'FOSFOMYCIN CALCIUM [EP MONOGRAPH]', 'FOSFOMYCIN CALCIUM SALT MONOHYDRATE', 'CAS-26016-98-8', 'D07995', 'FOSFOMYCIN CALCIUM SALT MONOHYDRATE [MI]', 'A818138', 'EN300-19663303', 'W-107206', 'Q27148435', 'Phosphonic acid, (2R,3S)-3-methyloxiranyl-, calcium salt', 'MONOCALCIUM (-)-(1R,2S)-(1,2-EPOXYPROPYL)PHOSPHONATE', 'calcium;[(2R,3S)-3-methyloxiran-2-yl]-dioxido-oxo-?^{5}-phosphane', 'calcium;[(2R,3S)-3-methyloxiran-2-yl]-dioxido-oxo-lambda5-phosphane', 'MK-\u200b0955 (calcium)', 'FOSFOMYCIN', 'Fosfomycin (calcium)', '26016-98-8']	138.008195	-0.0911	missing	mcebio	pluskal_mce_1D2_E9_id
ZRCVYEYHRGVLOC-HYARGMPZSA-N	ZRCVYEYHRGVLOC	CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN	CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN	Gemifloxacin	['Gemifloxacin', '175463-14-6', 'Factiv', 'Gemifloxacin [INN]', 'Gemifloxacin mesilate', 'Gemifioxacin', 'UNII-OKR68Y0E4T', 'OKR68Y0E4T', 'Gemifloxacin (INN)', 'LB-20304', 'HSDB 8027', 'CHEBI:101853', '7-(3-Aminomethyl-4-methoxyimino-pyrrolidine-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-(1,8)-naphthyridine-3-carboxylic acid', 'CHEMBL430', 'SB 265805', '204519-64-2', 'DTXSID3048495', 'SB-265805', '1,8-Naphthyridine-3-carboxylic acid, 7-(3-(aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-', '7-[(4Z)-3-(aminomethyl)-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid', 'Gemifloxacin (mesylate)', 'Gemifloxacine', 'Gemifloxacino', 'Gemifloxacinum', '(+/-)-7-(3-(AMINOMETHYL)-4-OXO-1-PYRROLIDINYL)-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7(SUP 4)-(Z)-(O)-METHYLOXIME)', '1,8-Naphthyridine-3-carboxylic acid, 7-((4Z)-3-(aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-', '7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'Factiv (TN)', 'LB 20304', '(Z)-7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'SR-05000001958', '1,8-Naphthyridine-3-carboxylic acid, 7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-', 'SB-265805S;LB-20304a', 'GEMIFLOXACIN [MI]', 'GEMIFLOXACIN [VANDF]', 'BSPBio_002308', 'GEMIFLOXACIN [WHO-DD]', 'SCHEMBL136633', 'DTXCID9028469', 'SCHEMBL13414391', 'J01MA15', 'BDBM50178917', 'AKOS015907681', 'AM84619', 'DB01155', 'NCGC00178711-01', 'NCGC00178711-06', '7-(3-Aminomethyl)-4-methoxyimino-pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', 'SBI-0206906.P001', 'HY-116229', 'CS-0064428', 'D08012', 'AB01563334_01', 'A812090', 'SR-05000001958-2', 'BRD-A40787240-066-02-0', 'BRD-A40787240-066-03-8', '(S,Z)-7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7-(3-(AMINOMETHYL)-4-(METHOXYIMINO)-1-PYRROLIDINYL)-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4- OXO-', '7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-[(4Z)-3-(aminomethyl)-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;Gemifloxacin', '7-{3-Aminomethyl-4-[(Z)-methoxyimino]-pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', 'Gemifloxacin; 7-(3-Aminomethyl)-4-methoxyimino-pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1, 4-dihydro-[1, 8]naphthyridine-3-carboxylic acid; 210353-56-3', '1,4-Dihydro-1-cyclopropyl-4-oxo-6-fluoro-7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidine-1-yl]-1,8-naphthyridine-3-carboxylic acid', '1,4-Dihydro-6-fluoro-1-cyclopropyl-4-oxo-7-[(3E)-4-(aminomethyl)-3-(methoxyimino)pyrrolidine-1-yl]-1,8-naphthyridine-3-carboxylic acid', '210353-53-0', 'SB-265805S; LB-20304a', 'Gemifloxacin', 'Gemifloxacin (mesylate)', '210353-53-0']	389.149932	1.00215	positive	mcebio	pluskal_mce_1D2_E9_id
CBQJSKKFNMDLON-UHFFFAOYSA-N	CBQJSKKFNMDLON	CC(=O)NC(Cc1ccccc1)C(=O)O	CC(=O)NC(Cc1ccccc1)C(=O)O	N-Acetyl-DL-phenylalanine	['N-Acetyl-DL-phenylalanine', '2901-75-9', 'Afalanine', 'N-Acetylphenylalanine', 'Ac-DL-Phe-OH', '2-acetamido-3-phenylpropanoic acid', 'N-Acetyl-D,L-phenylalanine', '2901-61-3', 'Afalanine [INN]', 'Afalanina', 'Afalaninum', 'DL-N-Acetyl-3-phenylalanine', 'DL-Phenylalanine, N-acetyl-', 'N-Acetyl-3-phenyl-DL-alanine', 'acetylphenylalanine', 'DL-2-Acetamido-3-phenylpropionic acid', 'Alanine, N-acetyl-3-phenyl-, DL-', 'NSC-43242', 'FFW2NGO18S', 'N-acetylphenylalanine, dl-', 'DTXSID3045697', 'CHEBI:21626', 'NCGC00042134-02', 'DTXCID1025697', '2-acetamido-3-phenyl-propanoic acid', 'Afalaninum [INN-Latin]', 'Afalanina [INN-Spanish]', 'N-Acetylphenylalanine #', 'CAS-2901-75-9', 'EINECS 220-793-9', 'UNII-FFW2NGO18S', 'NSC 43242', '2-(acetylamino)-3-phenylpropanoic acid', 'Alanine-2,3,3-d3, N-acetyl-3-phenyl-d5-, DL-', 'MFCD00002664', 'NSC-45699', 'NSC-523830', '17942-30-2', 'Acetyl DL-phenylalanine', 'Spectrum_000412', 'Maybridge1_002347', 'Spectrum2_001352', 'Spectrum4_000532', 'Oprea1_322011', 'Oprea1_841002', 'KBioGR_001163', 'KBioSS_000892', 'MLS000060711', 'DivK1c_000395', 'DivK1c_001099', 'SCHEMBL158612', 'SPBio_001563', 'CHEMBL134570', 'HMS501D17', 'HMS548C15', 'KBio1_000395', 'KBio2_000892', 'KBio2_003460', 'KBio2_006028', 'NINDS_000395', 'HMS2267C06', 'HMS3886K19', 'HY-B1086', 'NSC43242', 'NSC45699', 'Tox21_110975', 'CCG-39290', 'MFCD00063157', 'NSC523830', 's5303', 'AKOS000133154', 'AKOS016352117', 'Tox21_110975_1', 'AB02529', 'CS-4653', 'CDS1_000059', 'IDI1_000395', 'N-ACETYLPHENYLALANINE, (+/-)-', 'NCGC00042134-04', 'NCGC00042134-05', 'NCGC00168351-01', 'AC-24140', 'AS-12252', 'SMR000066397', 'SY018098', 'SY040647', 'EU-0046868', 'FT-0629839', 'FT-0634542', 'FT-0651680', 'FT-0658752', 'D88538', 'EN300-933103', 'A819719', 'A819720', 'SR-01000602417', 'SR-01000602417-3', 'W-107013', 'BRD-A66443329-001-05-3', 'Q27109408', 'MFCD00063158', '2-Benzyl-4-oxo-3-azapentanoic acid', 'STK068257', 'DB-045127', 'DB-047503', 'N-Acetyl-DL-phenylalanine', 'Afalanine', '2901-75-9']	207.089543	0.7636899999999998	both	mcebio	pluskal_mce_1D2_E9_id
XUKUURHRXDUEBC-SVBPBHIXSA-N	XUKUURHRXDUEBC	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O	501121-34-2	['501121-34-2', 'ent-Atorvastatin', 'S,S-ATORVASTATIN', '3S,5S-Atorvastatin', '(3S,5S)-Atorvastatin', 'Atorvastatin, (+/-)-', '110862-48-1', '36TN91XZ0V', 'U2H272PQ8B', '(3S,5S)-7-(2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (betaR,deltaR)-rel-', '(3S,5S)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', 'UNII-36TN91XZ0V', 'UNII-U2H272PQ8B', '.atorvastatin', '(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(rel)-Atorvastatin', '(1betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid', 'Atorvastatin, (RS)-', '(3r,5r)-atorvastatin', 'Atorvastatin calcium trihydrate impurity E [EP]', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R*,R*)-', 'Atorvastatin, (3RS,5RS)-', 'SCHEMBL13900412', 'HY-B0589C', 'DTXSID60274003', 'DTXSID70861327', 'rel-(3S,5S)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', 'AKOS030531929', '(3s,5s)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1h-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (betaS,deltaS)-', 'MS-30164', 'CS-0108991', 'G13603', 'EN300-2010625', 'ATORVASTATIN CALCIUM IMPURITY E [EP IMPURITY]', '1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-', '1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, (.BETA.R,.DELTA.R)-REL-', '1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, (.BETA.S,.DELTA.S)-', '1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, (R*,R*)-', '(3S,5S)-3,5-Dihydroxy-7-[2-isopropyl-3-(phenylcarbamoyl)-4-phenyl-5-(4-fluorophenyl)-1-pyrrolyl]heptanoic acid', '501121-34-2', '(3S,5S)-Atorvastatin', '501121-34-2']	558.253	5.063530000000006	positive	mcebio	pluskal_mce_1D2_E9_id
REQCZEXYDRLIBE-UHFFFAOYSA-N	REQCZEXYDRLIBE	CCN(CC)CCNC(=O)c1ccc(N)cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	PROCAINAMIDE	"['PROCAINAMIDE', '51-06-9', 'Novocainamide', 'Biocoryl', '4-amino-N-(2-diethylaminoethyl)benzamide', 'Procaine amide', 'Novocainamid', 'Novocamid', '4-Amino-N-[2-(diethylamino)ethyl]benzamide', 'Novocaine amide', 'Pronestyl', 'Procamide', 'Procainamidum', 'Procainamida', 'Procapan (free base)', 'Procan', 'p-Aminobenzoic diethylaminoethylamide', 'p-Amino-N-(2-diethylaminoethyl)benzamide', 'Procainamidum [INN-Latin]', 'Procainamida [INN-Spanish]', 'NSC 27461', '4-Amino-N-(2-(diethylamino)ethyl)benzamide', 'CHEBI:8428', 'Benzamide, 4-amino-N-(2-(diethylamino)ethyl)-', 'HSDB 3170', 'Sp 100 (pharmaceutical)', 'EINECS 200-078-8', 'UNII-L39WTC366D', 'NSC-27461', '2-Diethylaminoethylamid kyseliny p-aminobenzoove', 'BRN 2214285', 'Procainamide (INN)', 'L39WTC366D', 'DTXSID7023512', 'Benzamide, p-amino-N-(2-(diethylamino)ethyl)-', 'Benzamide, 4-amino-N-[2-(diethylamino)ethyl]-', '4-amino-N-(2-diethylaminoethyl) benzamide', 'DTXCID403512', 'Benzamide, p-amino-N-[2-(diethylamino)ethyl]-', '4-14-00-01154 (Beilstein Handbook Reference)', 'NCGC00015859-07', 'Rhythmin', 'PROCAINAMIDE [INN]', 'Procainamidum (INN-Latin)', 'Procainamida (INN-Spanish)', 'Procanbid; SP 100; SP 100 (pharmaceutical)', 'Procainamide [INN:BAN]', 'N-(2-(DIETHYLAMINO)ETHYL)-4-AMINOBENZAMIDE', 'Amide, Procaine', 'CAS-51-06-9', 'NSC27461', 'CAS-614-39-1', '2-Diethylaminoethylamid kyseliny p-aminobenzoove [Czech]', 'Spectrum_000836', 'Maybridge1_004389', 'Prestwick0_000337', 'Prestwick1_000337', 'Prestwick2_000337', 'Prestwick3_000337', 'Spectrum2_001295', 'Spectrum3_000555', 'Spectrum4_000487', 'Spectrum5_000986', 'Lopac-P-9391', 'CHEMBL640', 'Epitope ID:135397', 'PROCAINAMIDE [HSDB]', 'Cambridge id 5144127', 'PROCAINAMIDE [VANDF]', 'Lopac0_000995', 'SCHEMBL15914', 'BSPBio_000373', 'BSPBio_001463', 'BSPBio_002229', 'CBDivE_003757', 'KBioGR_000183', 'KBioGR_000973', 'KBioSS_000183', 'KBioSS_001316', 'cid_66068', 'BIDD:GT0579', 'DivK1c_000931', 'PROCAINAMIDE [WHO-DD]', 'SPBio_001329', 'SPBio_002294', 'WLN: ZR DVM2N2&2', 'BPBio1_000411', 'GTPL4811', 'BDBM39344', 'HMS553P13', 'HY-A0084A', 'KBio1_000931', 'KBio2_000183', 'KBio2_001316', 'KBio2_002751', 'KBio2_003884', 'KBio2_005319', 'KBio2_006452', 'KBio3_000365', 'KBio3_000366', 'KBio3_001729', 'C01BA02', 'NINDS_000931', 'Bio1_000391', 'Bio1_000880', 'Bio1_001369', 'Bio2_000183', 'Bio2_000663', 'HMS1361J05', 'HMS1791J05', 'HMS1989J05', 'HMS2089E13', 'HMS3402J05', 'Tox21_110246', 'MFCD00066880', 'AKOS000271131', 'Tox21_110246_1', '1ST9084', '4-Amino-N-(diethylaminoethyl)benzamide', 'CCG-205075', 'CS-W009100', 'DB01035', 'FS-5697', 'SDCCGSBI-0050968.P005', 'IDI1_000931', 'IDI1_033933', 'SMP1_000055', 'NCGC00015859-01', 'NCGC00015859-02', 'NCGC00015859-03', 'NCGC00015859-04', 'NCGC00015859-05', 'NCGC00015859-06', 'NCGC00015859-08', 'NCGC00015859-09', 'NCGC00015859-10', 'NCGC00015859-11', 'NCGC00015859-14', 'NCGC00015859-16', 'NCGC00015859-18', 'NCGC00015859-23', 'NCGC00024323-03', 'NCGC00024323-04', 'NCGC00024323-05', 'NCGC00024323-06', 'N-(2-Diethylaminoethyl) 4-aminobenzamide', 'SBI-0050968.P004', '4-amino-n-(2-diethylamino-ethyl)-benzamide', 'AB00053530', 'BB 0216450', 'NS00001509', 'EN300-33971', 'N1-[2-(diethylamino)ethyl]-4-aminobenzamide', '4-{N-[2-(diethylamino)ethyl]carbamoyl}aniline', '4-Amino-N-[2-(diethylamino)ethyl]benzamide #', 'C07401', 'C75392', 'D08421', 'AB00053530-13', 'AB00053530-15', 'AB00053530_16', 'L001052', 'Q417597', 'BRD-K75089421-001-02-5', 'BRD-K75089421-003-04-7', 'BRD-K75089421-003-05-4', 'BRD-K75089421-003-15-3', 'F2173-1035', '4-azanyl-N-[2-(diethylamino)ethyl]benzamide;hydrochloride', 'Pronestyl-Sr', 'STK367963', '614-39-1', 'Procainamide (hydrochloride)', 'procainamide hydrochloride', 'Procainamide Hcl', 'Procanbid', 'Procapan', '4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride', 'Procan SR', 'Amidoprocaine', 'Cardiorytmin', 'Benzamide, 4-amino-N-[2-(diethylamino)ethyl]-, monohydrochloride', '4-amino-N-[2-(diethylamino)ethyl]benzamide;hydrochloride', 'NSC-757279', 'MLS000069436', 'CHEBI:8429', 'SI4064O0LX', 'DTXSID2049422', 'Benzamide, 4-amino-N-(2-(diethylamino)ethyl)-, monohydrochloride', 'SMR000059079', 'Procainhydrochlorid', 'Procainii chloridum', 'Promide hydrochloride', 'Procapan hydrochloride', 'Novocamid hydrochloride', 'Procamide hydrochloride', 'Procardyl hydrochloride', '4-Amino-N-(2-(diethylamino)ethyl)benzamide hydrochloride', 'Procan-SR hydrochloride', 'Procaine amide hydrochloride', 'Supicane amide hydrochloride', 'CCRIS 7143', '4-Amino-N-(2-diethylaminoethyl)benzamide hydrochloride', 'SR-01000000022', 'EINECS 210-381-7', 'MFCD00012998', 'UNII-SI4064O0LX', 'PROCAINAMIDEHYDROCHLORIDE', '7699-39-0', 'Procanbid (TN)', 'Pronestyl (TN)', 'Procainamide hydrochloride [USP:JAN]', 'Procan SR (TN)', '4-Aminobenzoesaeure-2-diethylaminoethylester hydrochlorid', 'p-Amino-N-(2-(diethylamino)ethyl)benzamide hydrochloride', 'Pronestyl hydrochloride', '4-Amino-N-(2-(diethylamino)ethyl)benzamide monohydrochloride', 'p-Amino-N-(2-(diethylamino)ethyl)benzamide monohydrochloride', 'Opera_ID_1543', 'Procainamidi hydrochloridum', 'CHEMBL605', 'Epitope ID:140114', 'SCHEMBL40758', 'MLS001148635', 'SPECTRUM1500503', 'DTXCID1029382', 'Benzamide, p-amino-N-(2-(diethylamino)ethyl)-, hydrochloride', 'HMS1569C15', 'HMS1920L04', 'Pharmakon1600-01500503', 'ACT08464', 'AMY22225', 'BCP28404', 'HY-A0084', 'Tox21_202855', 'Tox21_500995', 'CCG-39233', 'NSC757279', 's4294', 'AKOS008056264', 'AC-7552', 'KS-5258', 'LP00995', 'NC00535', 'NSC 757279', 'Procainamide hydrochloride (JP17/USP)', 'PROCAINAMIDE HYDROCHLORIDE [MI]', 'PROCAINAMIDE HYDROCHLORIDE [JAN]', 'NCGC00094291-01', 'NCGC00094291-02', 'NCGC00094291-03', 'NCGC00094291-04', 'NCGC00094291-05', 'NCGC00260401-01', 'NCGC00261680-01', 'PROCAINAMIDE HYDROCHLORIDE [MART.]', 'PROCAINAMIDE HYDROCHLORIDE [VANDF]', 'PROCAINAMIDE HYDROCHLORIDE [USP-RS]', 'PROCAINAMIDE HYDROCHLORIDE [WHO-DD]', 'PROCAINAMIDE HYDROCHLORIDE [WHO-IP]', 'DB-053889', 'Procainamide hydrochloride, >=98% (HPLC)', 'EU-0100995', 'FT-0603493', 'SW196878-3', 'EN300-20309', 'VU0239777-5', 'A14240', 'BIM-0050968.0001', 'D00477', 'D97622', 'P 9391', 'PROCAINAMIDE HYDROCHLORIDE [ORANGE BOOK]', '4-amino-N-(2-diethylamino-ethyl)-benzamide HCl', 'PROCAINAMIDE HYDROCHLORIDE [EP MONOGRAPH]', 'PROCAINAMIDE HYDROCHLORIDE [USP MONOGRAPH]', 'PROCAINAMIDI HYDROCHLORIDUM [WHO-IP LATIN]', 'Procainamide hydrochloride, purum, >=98.0% (AT)', 'SR-01000000022-2', 'SR-01000000022-6', 'W-105155', 'Q27108080', 'F0850-6742', 'Z104477706', ""4-Amino-N-[2'-(diethylamino)ethyl]benzamide hydrochloride"", '4-amino-N-[2-(diethylamino)ethyl]-Benzamide hydrochloride', 'P-AMINO-N-(2-(DIETHYLAMINO)ETHY)BENZAMIDE MONOHYDROCHLORIDE', 'Benzamide, 4-amino-N-(2-(diethylamino)ethyl)-, hydrochloride (1:1)', 'Procainamide hydrochloride, European Pharmacopoeia (EP) Reference Standard', '4-AMINO-N-(2-(DIETHYLAMINO)ETHYL)BENZAMIDE MONOHYDROCHLORIDE [WHO-IP]', 'Procainamide hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Procainamide hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'PROCAINAMIDE', 'Procainamide (hydrochloride)', '614-39-1']"	235.168462	0.9050800000000004	positive	mcebio	pluskal_mce_1D2_E9_id
YGXCETJZBDTKRY-DZCVGBHJSA-N	YGXCETJZBDTKRY	CCC1NC(=O)C(NC(=O)c2c(O)cccn2)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O	CC[C@H]1NC(=O)[C@@H](NC(=O)c2c(O)cccn2)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	Pristinamycin IA	['Pristinamycin IA', 'Streptogramin B', 'Ostreogrycin B', 'Mikamycin IA', 'Antibiotic PA 114B', 'Virginiamycin B', 'NSC 92554', 'V50XJ0NC3I', '3131-03-1', 'CHEBI:8417', 'Vernamycin BA', 'Vernamycin B alpha', 'Vernamycin B.alpha.', 'Pristinamycin P 1', 'N-((6R,9S,10R,13S,15aS,22S,24aS)-22-(4-(dimethylamino)benzyl)-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1]oxa[4,7,10,13,16]pentaazacyclononadecin-9-yl)-3-hydroxypicolinamide', 'N-[(3S,6S,12R,15S,16R,19S,22S)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide', '4-(4-(Dimethylamino)-N-methyl-L-phenylalanine)virginiamycin S1', '4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1', 'NSC-92554', 'PA 114B', 'Antibiotic PA 114B1', 'MIKAMYCIN B [MI]', 'Antibiotic PA 114 B1', 'UNII-V50XJ0NC3I', 'STREPTOGRAMIN B [MI]', 'PRISTINAMYCIN IA [MI]', 'VERNAMYCIN B, .ALPHA.', 'CHEMBL1256399', 'SCHEMBL13176900', 'GTPL12934', 'HY-A0279A', 'PA-114B', 'VERNAMYCIN B.ALPHA. [MI]', 'DTXSID701028335', 'CS-5850', 'BRN 0078387', 'F85430', '4-27-00-09718 (Beilstein Handbook Reference)', 'J-018376', 'Q14035740', 'Virginiamycin S1, 4-(4(dimethylamino)-N-methyl-L-phenylalanine)-', 'Vernamycin Balpha; Virginiamycin S1, 4-(4-(dimethylamino)-N-methyl-L-phenylalanine)-', 'N-((3-HYDROXY-2-PYRIDINYL)CARBONYL)-L-THREONYL-(2R)-2-AMINOBUTANOYL-L-PROLYL-4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANYL-(2S)-4-OXO-2-PIPERIDINECARBONYL-(2S)-2-PHENYLGLYCINE (6->13)-LACTONE', 'N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-{[4-(dimethylamino)phenyl]methyl}-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide', 'Antibiotic 899', 'Mikamycin B; Mikamycin IA', 'Pristinamycin IA', 'Pristinamycin IA', '3131-03-1']	866.39629	0.2628500000000102	both	mcebio	pluskal_mce_1D2_E9_id
AUYYCJSJGJYCDS-LBPRGKRZSA-N	AUYYCJSJGJYCDS	NC(Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O	liothyronine	"['liothyronine', 'triiodothyronine', ""3,3',5-Triiodo-L-thyronine"", '6893-02-3', 'Tresitope', 'Liothyronin', ""3,5,3'-triiodothyronine"", ""3,5,3'-Triiodo-L-thyronine"", 'triothyrone', 'O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine', 'Liothyroninum', 'Liotironina', 'Lyothyronine', 'T3', 'L-Liothyronine', 'Cyronine', 'L-T3', ""3,3',5-Triiodothyronine"", ""3,5,3'TRIIODOTHYRONINE"", ""L-3,5,3'-Triiodothyronine"", ""L-3,3',5-TriioDOThyronine"", 'Rathyronine, (s)-', '(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid', 'CHEBI:18258', 'Liotironina [INN-Spanish]', 'Triiodo-L-thyronine', 'L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-', 'Liothyronine (GMP)', 'Liothyronine (INN)', '06LU7C9H1V', 'DTXSID8023216', '4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylalanine', 'HSDB 3110', 'EINECS 229-999-3', 'NSC 80203', 'NSC-80203', ""Thyronine, 3,3',5-triiodo-, L-"", 'Liothyroninum [INN-Latin]', 'BRN 2710227', 'CHEMBL1544', 'UNII-06LU7C9H1V', '4-(3-Iodo-4-hydroxyphenoxy)-3,5-diiodophenylalanine', '4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine', 'DTXCID403216', ""3,5,3'-triiodothyronine, l-"", 'MFCD00002593', 'L-triiodothyronine', 'Alanine, 3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-, L-', 'LIOTHYRONINE [INN]', 'Liothyroninum (INN-Latin)', 'Liotironina (INN-Spanish)', 'O-(4-Hydroxy-3-iodophenyl-3,5-diiodo-L-tyrosine', 'T-3', 'LIOTHYRONINE (USP-RS)', 'LIOTHYRONINE [USP-RS]', 'T3 (amino acid)', 'LIOTHYRONINE (USP IMPURITY)', 'LIOTHYRONINE [USP IMPURITY]', 'Liothyronine [INN:BAN]', 'Euthroid-1', 'Euthroid-2', 'Euthroid-3', 'Thyrolar-1', 'Thyrolar-2', 'Thyrolar-3', '(+)-Triiodothyronine', 'CAS-6893-02-3', 'Euthroid-0.5', 'Thyrolar-0.5', 'T3 (VAN)', 'Thyrolar-0.25', 'Triiodothyronine, l-', ""3,5,3'-Tri-iodo-L-thyronine"", 'Triiodothyronine (T3)', 'SR-05000000455', 'NSC80203', 'NSC-46046', 'Therapeutic T3', ""3,3',5-Triiodothyronine, L-"", '4-(3-iodo-4-hydroxy-phenoxy)-3,5-diiodophenylalanine', '1xzx', '(2S)-2-AMINO-3-(4-(4-HYDROXY-3-IODOPHENOXY)-3,5-DIIODOPHENYL)PROPANOIC ACID', 'Prestwick_135', 'Spectrum_001445', 'L-3-(4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine', ""Triiodothyronine;3,3',5-Triiodo-L-thyronine;T3"", 'THYROLAR-5', 'Prestwick0_000853', 'Prestwick1_000853', 'Prestwick2_000853', 'Prestwick3_000853', 'Spectrum2_001984', 'Spectrum3_001887', 'Spectrum4_000326', 'Spectrum5_001793', 'LIOTHYRONINE [MI]', 'Epitope ID:131324', 'LIOTHYRONINE [HSDB]', 'SCHEMBL8300', 'NCIStruc1_000449', 'LIOTHYRONINE [VANDF]', 'REGID_for_CID_5920', 'BSPBio_000865', 'BSPBio_003394', 'KBioGR_000671', 'KBioGR_002568', 'KBioSS_001925', 'KBioSS_002577', 'MLS000028458', ""3,5,3'-triodo-L-thyronine"", 'LIOTHYRONINE [WHO-DD]', 'SPBio_002167', 'SPBio_002786', 'BPBio1_000953', 'GTPL2634', 'HY-A0070AG', ""L-3,3',5-triiodo-Thyronine"", 'BCBcMAP01_000192', 'BDBM18860', 'HY-A0070A', 'KBio2_001925', 'KBio2_002568', 'KBio2_004493', 'KBio2_005136', 'KBio2_007061', 'KBio2_007704', 'KBio3_002897', 'KBio3_003046', 'H03AA02', 'cMAP_000088', 'HMS1570L07', 'HMS2097L07', 'HMS2235A22', 'HMS3714L07', 'TRIIODOTHYRONINE (T3 OR LIOTHYRONINE, ACTIVE) (6-11%)', 'Tox21_110029', 'Tox21_301943', 'HB7470', 'NCGC00013556', 's5726', ""3,5,3'-triiodo-L-thyronine (T3)"", '(S)-2-Amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoicacid', 'AKOS016003266', ""3,3',5-Triiodo-L-thyronine, 95%"", 'AM83597', 'CCG-220853', 'CS-4141', 'DB00279', ""L-3,3',5-Triiodothyronine, free acid"", 'SMP1_000179', 'NCGC00013556-01', 'NCGC00013556-02', 'NCGC00013556-03', 'NCGC00013556-04', 'NCGC00013556-05', 'NCGC00013556-12', 'NCGC00013556-15', 'NCGC00096669-01', 'NCGC00096669-02', 'NCGC00255336-01', '[125I]T3', 'AC-31935', 'AS-17446', 'SMR000058402', 'SBI-0206718.P001', 'CS-0622788', 'NS00076841', 'T0453', 'C02465', 'D08128', 'EN300-123970', 'A836290', 'Q327362', 'SR-01000003143', 'SR-01000003143-4', 'SR-05000000455-2', 'SR-05000000455-3', '3,3 inverted exclamation mark ,5-Triiodo-L-thyronine', 'BRD-K89152108-001-03-3', 'LEVOTHYROXINE SODIUM IMPURITY A [EP IMPURITY]', ""3,3',5-Triiodo-L-thyronine, >=95% (HPLC), powder"", 'Z1557400301', 'D-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]alanine', 'L-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-Alanine', 'Liothyronine, United States Pharmacopeia (USP) Reference Standard', ""3,3',5 Triiodothyronine (T3), IRMM(R) certified Reference Material"", 'O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine,labeled with(125i)iodine', 'Liothyronine, Pharmaceutical Secondary Standard; Certified Reference Material', ""3,3',5-Triiodo-D-thyronine"", ""3,3',5-Trichloro-L-thyromine"", ""3,3\\',5-triiodo-L-thyronine"", 'DB-021796', '55-06-1', 'Liothyronine (sodium)', 'LIOTHYRONINE SODIUM', 'Cytomel', 'Triostat', ""3,3',5-Triiodo-L-thyronine sodium salt"", 'Tertroxin', 'T3 sodium salt', 'Basoprocin', 'Ibiothyron', 'Cynomel', 'Triiodothyronine sodium', 'L-Triiodothyronine sodium salt', 'Cytobin', ""3,3',5-Triiodo-L-thyronine sodium"", ""3,3',5-Triiodothyronine sodium salt"", 'Triiodothyronine Sodium Salt', 'L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-, monosodium salt', 'Liotrix (t3)', 'CHEBI:6484', 'Monosodium L-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine', 'GCA9VV7D2N', 'LIOTHYRONINE (L- isomer) SODIUM', 'Rathyronine sodium, (s)-', 'DTXSID8047505', 'Cytomel sodium', 'Lyothyronin', 'NSC-80774', 'NSC-758175', ""3,3'',5-Triiodo-L-thyronine Sodium Salt"", 'Ro thyronine', 'Sodium triiodothyronine', 'Liothyronine sodium salt', 'Alanine, 3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-, monosodium salt, L-', 'Sodium liothyronine', 'Sodium T3', 'Sodium triiodotironine', 'Sodium-L-triiodothyronine', 'MLS000028648', 'L-triiodothyronine hydrochloride', 'sodium (S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoate', 'Rathyronine hydrochloride, (s)-', 'Sodium triiodothyronine, L-', ""Sodium 3,5,3'-triiodothyronine"", ""Sodium L-3,5,3'-triiodothyronine"", 'SMR000059206', 'EINECS 200-223-5', 'UNII-GCA9VV7D2N', 'MFCD00002594', 'NSC 80774', ""Sodium 3,3',5-triiodo-L-thyronine"", ""Sodium 3,5,3'-triiodo-L-thyronine"", ""L-3,3',5-Triiodothyronine sodium salt"", 'Triostat (TN)', 'Cytomel (TN)', 'Liothyronine sodium [USP:BAN:JAN]', 'IBIOT', 'L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-, sodium salt (1:1)', 'sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate', 'O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine sodium salt', 'Epitope ID:136777', 'T3 (LIOTRIX)', 'T3, Na', 'SCHEMBL41654', ""3,3',5-L-Triiodothyronine"", 'SPECTRUM1502047', 'CHEMBL1201119', 'DTXCID6027505', 'LIOTHYRONINE SODIUM [JAN]', 'NRP-409', 'Liothyronine sodium (JP17/USP)', 'HMS1921H18', 'HMS2092B14', 'LIOTHYRONINE SODIUM [VANDF]', 'ACT03263', 'AMY38143', 'HY-A0070', 'LIOTHYRONINE SODIUM [MART.]', ""Sodium L-3,3',5-triiodothyronine"", 'Tox21_302514', 'TRIIODOTHYRONINE SODIUM, LEVO', 'CCG-39522', 'LIOTHYRONINE SODIUM [USP-RS]', 'LIOTHYRONINE SODIUM [WHO-DD]', 'LIOTRIX (T3) [ORANGE BOOK]', 's4217', 'LIOTHYRONINE SODIUM SALT [MI]', 'AKOS015918421', 'AKOS032949712', 'CS-3241', ""3,3',5-Triiodo-L-thyronine (sodium)"", 'CAS-55-06-1', 'LIOTHYRONINE SODIUM [GREEN BOOK]', 'LIOTHYRONINE SODIUM [ORANGE BOOK]', 'NCGC00256816-01', 'AC-31934', 'AS-13674', ""L-3,3',5-Triiodothyronine, Sodium Salt"", 'LIOTHYRONINE SODIUM [EP MONOGRAPH]', 'LIOTHYRONINE SODIUM [USP MONOGRAPH]', ""3,5,3'-Triiodo-L-thyronine monosodium salt"", 'SW219577-1', 'D01011', 'F20556', 'A830467', 'Q930170', 'Q-201881', ""3,3',5-Triiodo-L-thyronine sodium salt, >=95% (HPLC)"", 'Liothyronine sodium, European Pharmacopoeia (EP) Reference Standard', 'O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine, monosodium salt', ""3,3',5-Triiodo-L-thyronine sodium salt, powder, BioReagent, suitable for cell culture"", 'Liothyronine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoate', 'sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate', ""3,3',5-Triiodo-L-thyronine sodium salt, gamma-irradiated, powder, BioXtra, suitable for cell culture"", ""Triiodothyronine (sodium); 3,3',5-Triiodo-L-thyronine (sodium); T3 (sodium)"", 'liothyronine', 'Liothyronine (sodium)', '55-06-1']"	650.790052	2.5107600000000003	both	mcebio	pluskal_mce_1D2_E9_id
LMBWSYZSUOEYSN-UHFFFAOYSA-N	LMBWSYZSUOEYSN	CCN(CC)C(=S)S	CCN(CC)C(=S)S	Diethyldithiocarbamic acid	['Diethyldithiocarbamic acid', 'Ditiocarb', 'Diethylcarbamodithioic acid', '147-84-2', 'Carbamodithioic acid, diethyl-', 'Diethyl dithiocarbamate', 'Diethyldithione', 'Carbamic acid, diethyldithio-', 'Imuthiol', 'DIETHANOL-DITHIOCARBAMATE', 'Carbamodithioic acid, N,N-diethyl-', 'Cupral', 'Dieca', 'DETC', '99Z2744345', 'NSC4857', 'NSC38583', 'CCRIS 7364', 'NCGC00166328-01', 'EINECS 205-701-7', 'BRN 1747741', 'n,n-diethyldithiocarbamic acid', '4olc', 'diethyl[sulfanyl(carbonothioyl)]amine', 'UNII-99Z2744345', 'diethyl-dithiocarbamate', 'DTC', 'ditiocarb-sodium-trihydrate', 'CHEMBL961', 'Diethyldithiocarbaminic acid', 'NCIMech_000185', 'DITIOCARB [WHO-DD]', 'SCHEMBL48382', 'Diethylcarbamodithioic acid #', '4-04-00-00389 (Beilstein Handbook Reference)', 'N,N-diethylcarbamodithioic acid', 'DTXSID3045017', 'Diethyldithiocarbamic acid (DDC)', 'CHEBI:144353', 'BDBM50428474', 'CCG-35356', 'AKOS006230661', 'DB02520', 'NCGC00166328-02', 'NCI60_004156', 'HY-126363', 'CS-0103019', 'NS00007744', 'C19150', 'EN300-7125024', 'SR-01000944438', 'SR-01000944438-1', 'Q27093504', '148-18-5', 'Ditiocarb sodium', 'SODIUM DIETHYLDITHIOCARBAMATE', 'Sodium N,N-diethyldithiocarbamate', 'Dithiocarb', 'Thiocarb', 'Sodium diethylcarbamodithioate', 'DeDTC', 'DEDC', 'Ditiocarb sodium [INN]', 'DDTC', 'Carbamodithioic acid, diethyl-, sodium salt', 'Diethyldithiocarbamate sodium', 'Diethyldithiocarbamic acid, sodium salt', 'Sodium DEDT', 'N,N-Diethyldithiocarbamic acid, sodium salt', 'A5304YEB5E', 'Usaf ek-2596', 'DTXSID3022956', 'CHEBI:82587', 'Diethyl sodium dithiocarbamate', 'NSC-38583', 'NCI CO2835', 'Carbamodithioic acid, N,N-diethyl-, sodium salt (1:1)', 'Sodium diethylaminocarbodithioate', 'Diethyldithiocarbamic acid, sodium', 'GS 694A', 'Diethyl dithiocarbamate sodium salt', 'Diethyldithiocarbamic acid sodium salt', 'Diethylcarbamodithioic acid, sodium salt', 'N,N-diethyl(sodiosulfanyl)carbothioamide', 'DTXCID902956', 'Sodium salt of N,N-diethyldithiocarbamic acid', 'Kupral', 'Ditiocarbo sodico', 'Na-ddtc', 'Nocceler SDC', 'CHEMBL107217', 'Soxinol ESL', 'Ditiocarbe sodique', 'CAS-148-18-5', 'Ditiocarbum natricum', 'C5H10NNaS2', 'Ditiocarbe sodique [French]', 'Ditiocarbo sodico [Spanish]', 'UNII-A5304YEB5E', 'Ditiocarbum natricum [Latin]', 'CCRIS 235', 'HSDB 4091', 'EINECS 205-710-6', 'NSC 38583', 'sodium (diethylcarbamothioyl)sulfanide', 'AI3-14688', 'Carbamic acid, diethyldithio-, sodium salt', 'EC 205-710-6', 'Sodiumdiethylcarbamodithioate', 'DITIOCARB SODIUM [MI]', 'SCHEMBL168133', 'DITIOCARB SODIUM [HSDB]', 'DITIOCARB SODIUM [MART.]', 'DITIOCARB SODIUM [WHO-DD]', 'sodium;N,N-diethylcarbamodithioate', 'HY-B1637', 'Tox21_112412', 'Tox21_200403', 'MFCD00066667', 'AKOS015897389', 'AKOS016358586', 'AKOS025310122', 'NCGC00257957-01', 'AS-12092', 'SODIUM DIETHYLDITHIOCARBAMATE [IARC]', 'CS-0013580', 'FT-0631848', 'EN300-30081', 'C19599', 'D78053', 'Q413008', 'J-008449', 'F8880-1809', 'Z1522566622', 'Diethyldithiocarbamic acid', 'Ditiocarb sodium', '148-18-5']	149.033291	1.5429	missing	mcebio	pluskal_mce_1D2_E9_id
FULGIHLPACFUCU-UHFFFAOYSA-N	FULGIHLPACFUCU	C[n+]1c2ccccc2c(-c2c3ccccc3[n+](C)c3ccccc23)c2ccccc21	C[n+]1c2ccccc2c(-c2c3ccccc3[n+](C)c3ccccc23)c2ccccc21	22103-92-0	"['22103-92-0', ""10,10'-dimethyl-9,9'-biacridinium"", '10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium', ""9,9'-Biacridinium, 10,10'-dimethyl-"", ""10,10'-DIMETHYL-[9,9'-BIACRIDINE]-10,10'-DIIUM"", 'Lucigenin(bis-N-methylacridiniumnitrate)', 'SCHEMBL3972008', 'DTXSID60275691', 'STL581721', '3-DimEtaminopropiophenone hydrochloride', 'AKOS001579563', 'J-800187', ""9,9'-Bi(10-methylacridinium)"", 'FT-0628046', '2315-97-1', 'Lucigenin', 'bis-N-METHYLACRIDINIUM NITRATE', ""N,N'-Dimethyl-9,9'-biacridinium dinitrate"", ""9,9'-Bis(N-methylacridinium nitrate)"", 'Bis(N-methylacridinium) Nitrate', ""10,10'-Dimethyl-9,9'-biacridinium nitrate"", 'Lucigenin nitrate', ""10,10'-Dimethyl-9,9'-biacridinium Dinitrate [for Chemiluminescence Research]"", ""N,N'-Dimethyl-9,9'-bisacridinium nitrate"", 'NSC-151912', 'EINECS 219-023-4', 'MFCD00011925', 'NSC 151912', 'Bis-N-methylacridinium', 'Lucigenin (ultra pure)', 'L 6868', 'SCHEMBL29240', 'Dimethyl biacridinium dinitrate', 'DTXSID50177736', 'HY-D0720', 'AKOS015951441', 'CS-3541', 'MS-29475', 'B1203', 'L-6868', 'T70606', 'J-640186', 'Q3838769', ""10,10'-dimethyl-9,9'-biacridine-10,10'-diium nitrate"", ""10,10'-Dimethyl-9,9'-biacridiniumDinitrate[forChemiluminescenceResearch]"", '10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium;dinitrate', ""N,N'-Dimethyl-9,9'-biacridinium dinitrate, used as chemiluminescent reagent"", 'NSC-151912; L-6868', '22103-92-0', 'Lucigenin', '2315-97-1']"	386.177202	3.5217000000000027	missing	mcebio	pluskal_mce_1D2_E10_id
DGQOCLATAPFASR-UHFFFAOYSA-N	DGQOCLATAPFASR	O=C1C(O)=C(O)C(=O)C(O)=C1O	O=C1C(O)=C(O)C(=O)C(O)=C1O	Tetrahydroxyquinone	['Tetrahydroxyquinone', 'tetroquinone', '319-89-1', '2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione', 'Tetrahydroxy-1,4-benzoquinone', 'Kelox', 'Tetrahydroxy-p-benzoquinone', 'Terasin', 'HPEK-1', 'Tetrahydroxy-p-quinone', 'Tetrahydroxy-1,4-quinone', 'Tetrahydroxyparabenzoquinone', 'Tetroquinona', 'Tetroquinonum', '2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-', '2,3,5,6-Tetrahydroxy-p-benzoquinone', 'NSC-112931', '2,3,5,6-tetrahydroxy-1,4-benzoquinone', 'U7L4P6H0SU', 'DTXSID9045897', 'NSC112931', 'NCGC00095043-01', 'p-Benzoquinone, 2,3,5,6-tetrahydroxy-', 'Tetrahydroxy-1,4-benzoquinone;Tetrahydroxybenzoquinone', 'DTXCID7025897', 'Tetrochinone', 'Tetrochinone [DCIT]', 'Tetrahydroxy-1,4-benzoquinone Hydrate', 'CAS-319-89-1', 'Tetroquinone [USAN:INN]', 'UNII-U7L4P6H0SU', 'Tetroquinonum [INN-Latin]', 'Tetroquinona [INN-Spanish]', 'Tetraoxychinon', 'SR-05000002066', 'tetrahydroxy quinone', 'EINECS 206-275-5', 'NSC 112931', 'Spectrum_001691', 'Prestwick0_000835', 'Prestwick1_000835', 'Prestwick2_000835', 'Prestwick3_000835', 'Spectrum2_000866', 'Spectrum3_000750', 'Spectrum4_000847', 'Spectrum5_001627', 'TETROQUINONE [MI]', 'Tetroquinone (USAN/INN)', 'TETROQUINONE [INN]', 'TETROQUINONE [USAN]', 'BSPBio_000789', 'BSPBio_002340', 'KBioGR_001453', 'KBioSS_002171', 'DivK1c_000623', 'SCHEMBL167587', 'SPECTRUM1503330', 'SPBio_000911', 'SPBio_002710', '2,3,5,6-Tetrahydroxy-2,5-cyclohexadiene-1,4-dione', 'BPBio1_000869', 'SCHEMBL4657549', 'CHEMBL1329029', 'HMS501P05', 'KBio1_000623', 'KBio2_002171', 'KBio2_004739', 'KBio2_007307', 'KBio3_001560', 'CHEBI:137472', 'NINDS_000623', 'HMS1922A16', 'HMS2093E07', 'Pharmakon1600-01503330', '2,5,6-Tetrahydroxy-p-benzoquinone', 'HY-B1106', 'YEA33416', 'Tox21_111400', 'CCG-39742', 'MFCD00001597', 'NSC758457', 'p-Benzoquinone,3,5,6-tetrahydroxy-', 'STL453704', 'AKOS006228209', 'Tox21_111400_1', 'CS-4703', 'DS-3819', 'NSC-758457', '2,4-dione, 2,3,5,6-tetrahydroxy-', 'IDI1_000623', 'NCGC00095043-02', 'NCGC00095043-03', 'NCGC00095043-04', 'NCGC00095043-07', '2,3,5,6-Tetrahydroxybenzo-1,4-quinone', 'AC-18203', '2,3,5,6-tetrahydroxy-[1,4]benzoquinone', 'SBI-0051815.P002', 'DB-068561', '2,3,5,6-Tetrahydroxybenzo-1,4-quinone #', 'NS00029202', 'T1090', 'D06096', 'F17741', 'AB00052347_04', 'A821088', 'J-018590', 'Q3546866', 'SR-05000002066-1', '2,3,5,6-Tetrahydroxy-2,5-cyclohexadien-1,4-dione', '4-benzoquinone', 'Tetrahydroxy-1', 'tetrahydroxybenzoquinone', 'tetrahydroxycyclohexa-2,5-diene-1,4-dione', 'FT-0656093', 'Tetrahydroxy-1,4-benzoquinone; Tetrahydroxybenzoquinone', 'Tetrahydroxyquinone', 'Tetrahydroxyquinone', '319-89-1']	172.000788	-0.2065999999999999	missing	mcebio	pluskal_mce_1D2_E10_id
PAOQTZWNYMMSEE-UHFFFAOYSA-O	PAOQTZWNYMMSEE	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)ccc(C(=O)ON3C(=O)CCC3=O)c1)c1ccc(=[N+](C)C)cc-1o2	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)ccc(C(=O)ON3C(=O)CCC3=O)c1)c1ccc(=[N+](C)C)cc-1o2	SCHEMBL13160567	['SCHEMBL13160567', '9-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-3,6-bis(dimethylamino)-10??-xanthen-10-ylium', '[3-[3-(Dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]terephthalic acid 1-succinimidyl]anion', '9-[2-Carboxy-5-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)xanthylium', '9-[5-[(2,5-Dioxopyrrolidine-1-yl)oxycarbonyl]-2-carboxyphenyl]-3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene', '246256-50-8', '150810-69-8', '5(6)-TAMRA SE', '6-TAMRA-SE', '6-TAMRA SE', '6-Carboxytetramethylrhodamine N-succinimidyl ester', '6-CARBOXYTETRAMETHYLRHODAMINE N-HYDROXYSUCCINIMIDE ESTER', '6-Carboxytetramethylrhodamine succinimidyl ester', '2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate', '6-TAMRA N-succinimidyl ester', '127290-93-1', '5-TAMRA-NHS ester;5-Carboxytetramethylrhodamine succinimidyl ester', '6-TAMRA-NHS ester;6-Carboxytetramethylrhodamine N-succinimidyl ester', 'DTXSID40376332', 'AMY13890', 'HY-D0049', 'MFCD00467520', 'AKOS015914644', 'AKOS015914674', 'CS-3861', '6-TAMRA-NHS ester6-TAMRA-NHS ester', '2-(3,6-bis(dimethylamino)xanthylium-9-yl)-4-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)benzoate', 'AS-47136', 'BP-25604', 'BP-28984', 'FT-0621014', 'F12264', 'F12265', '6-Carboxytetramethylrhodamine, succinimidyl ester', 'A897945', 'J-100078', '6-Carboxytetramethylrhodamine succinimidyl ester;6-TAMRA, SE', '2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)-4-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)benzoate;6-TAMRA-SE', 'Xanthylium, 9-[2-carboxy-5-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)-, inner salt', '5(6)-Carboxytetramethylrhodamine N-succinimidyl ester', 'SCHEMBL13160567', '5(6)-TAMRA SE', '246256-50-8']	528.176527	2.4428	missing	mcebio	pluskal_mce_1D2_E10_id
QMBJSIBWORFWQT-DFXBJWIESA-N	QMBJSIBWORFWQT	CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	chlormadinone acetate	['chlormadinone acetate', '302-22-7', 'Menstridyl', 'Matrol', 'Cero', 'Chlormadinon acetate', 'Gestafortin', 'Normenon', 'Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-chloro-', 'NSC-92338', 'Bovisynchron', 'Chlordion', 'Clordion', 'Fertiletten', 'Minipill', 'Lormin', 'Luteran', 'Lutinyl', 'Skedule', 'Traslan', 'Retex', 'Synchrosyn P', 'Chlormadinone (acetate)', 'Skedule TM', 'Lutoral (Syntex)', 'Chloramdinone acetate', 'Synchrosyn', 'Chloromadinone acetate', '17-(Acetyloxy)-6-chloropregna-4,6-diene-3,20-dione', '17alpha-Acetoxy-6-chloro-6-dehydroprogesterone', 'Chloromadinone 17-acetate', 'Chlormadinonu', 'MLS000028451', 'MLS001148653', '6-Chloro-17-hydroxypregna-4,6-diene-3,20-dione acetate', 'DTXSID6020274', '6-Chloro-17alpha-hydroxypregna-4,6-diene-3,20-dione acetate', 'CHEBI:31394', '0SY050L61N', 'Ay 13390-6', 'RS-1280', 'NCGC00022680-04', 'SMR000058325', '17-Acetoxy-6-chloro-6-dehydroprogesterone', '6-Chloro-6-dehydro-17.alpha.-acetoxyprogesterone', 'DTXCID80274', '6-Chloro-6-dehydro-17.alpha.-hydroxyprogesterone acetate', 'Chlormadinonu [Polish]', 'Clormadinone acetate', '6-Chloro-3,20-dioxopregna-4,6-dien-17-yl acetate', 'Progesterone, 6-chloro-6-dehydro-17-hydroxy-, acetate', 'Pregna-4,6-diene-3,20-dione, 17-(acetoxy)-6-chloro-', 'CAS-302-22-7', 'CCRIS 129', 'HSDB 3591', 'EINECS 206-118-0', '6-Chloro-delta6-17-acetoxyprogesterone', 'NSC92338', 'Pregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy-, acetate', 'UNII-0SY050L61N', '6-Chloro-delta6-(17alpha)acetoxyprogesterone', '6-Chloro-6-dehydro-17alpha-acetoxyprogesterone', '6-Chloro-delta(sup 6)-17-acetoxyprogesterone', 'Chlormadinone acetate [Progestins]', '17-alpha-Acetoxy-6-chloro-6-dehydroprogesterone', '6-Chloro-6-dehydro-17-alpha-acetoxyprogesterone', '6-Dehydro-6-chloro-17-alpha-acetoxyprogesterone', '(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', '17-alpha-Acetoxy-6-chloro-6,7-dehydroprogesterone', '6-Chloro-.delta.6-17-acetoxyprogesterone', 'chlormadinone-acetate', 'delta(sup 6)-6-Chloro-17-alpha-acetoxyprogesterone', 'delta(sup 6)-6-Chloro-17alpha-acetoxyprogesterone', 'Lutoral (TN)', '6-Chloro-delta-6-17alpha-hydroxyprogesterone acetate', 'Chlormadinone acetate [USAN:JAN:NF]', '6-Chloro-6-dehydro-17alpha-hydroxyprogesterone acetate', '6-Chloro-delta(sup 6)-dehydro-17-acetoxyprogesterone', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate', '17-alpha-Acetoxy-6-chloro-4,6-pregnadiene-3,20-dione', '6-Chloro-17-alpha-acetoxy-4,6-pregnadiene-3,20-dione', '6-Chloro-6-dehydro-17-alpha-hydroxyprogesterone acetate', '6-Chloro-pregna-4,6-dien-17alpha-ol-3,20-dione acetate', '6-Chloro-17-alpha-hydroxy-delta(sup 6)-progesterone acetate', '6-Chloro-pregna-4,6-dien-17-alpha-ol-3,20-dione acetate', 'Opera_ID_343', '17.alpha.-Acetoxy-6-chloro-6-dehydroprogesterone', '6-Chloro-.delta.6-[17.alpha.]acetoxyprogesterone', 'Chlormadinon-17-acetate', '.delta.(sup 6)-6-Chloro-17.alpha.-acetoxyprogesterone', '6-Chloro-delta(sup 4,6)-pregnadiene-17-alpha-ol-3,20-dione 17-acetate', 'SCHEMBL15046', 'CHEMBL110691', 'Chlormadinone acetate, >=98%', 'QMBJSIBWORFWQT-DFXBJWIESA-N', 'CHLORMADINONE ACETATE [MI]', 'HMS2231J04', 'HMS3715E19', 'CHLORMADINONE ACETATE [JAN]', 'BCP28307', 'HY-B1095', 'Chlormadinone acetate (JP17/USAN)', 'CHLORMADINONE ACETATE [HSDB]', 'CHLORMADINONE ACETATE [USAN]', 'Tox21_110881', 'Tox21_200665', 'MFCD00056471', 's4593', '6-Chloro-pregna-4,20-dione acetate', 'CHLORMADINONE ACETATE [MART.]', 'AKOS015955610', 'CHLORMADINONE ACETATE [WHO-DD]', 'Tox21_110881_1', 'CCG-220989', 'CS-4683', 'KS-5157', 'Ay-13390-6', 'NCGC00022680-05', 'NCGC00258219-01', '(1S,11S,15S,2R,10R,14R)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0 .0<2,7>.0<11,15>]heptadeca-6,8-dien-14-yl acetate', '17.alpha.-Acetoxy-6-chloro-4,20-dione', '6-Chloro-17.alpha.-acetoxy-4,20-dione', 'CHLORMADINONE ACETATE [EP MONOGRAPH]', 'Chlormadinone Acetate for system suitability', 'C3116', 'NS00004056', '17.alpha.-Acetoxy-6-chloropregna-4,20-dione', '6-Chloro-.delta.(sup 4,20-dione 17-acetate', '6-Chloro-17-hydroxypregna-4,20-dione acetate', 'C74552', 'D01299', '6-Chloro-.delta.(sup 6)-17-acetoxyprogesterone', 'Pregna-4,20-dione, 17-(acetyloxy)-6-chloro-', 'SR-01000003040', 'Pregna-4,20-dione, 6-chloro-17-hydroxy-, acetate', 'Q-200829', 'Q5102980', 'SR-01000003040-2', '6-Chloro-17.alpha.-hydroxypregna-4,20-dione acetate', '17alpha-Acetoxy-6-chloropregna-4,6-diene-3,20-dione', '6-Chloro-.delta.(sup 6)-dehydro-17-acetoxyprogesterone', '17.ALPHA.-ACETOXY-6-CHLORO-6,7-DEHYDROPROGESTERONE', '6-Chloro-.delta.-6-17.alpha.-hydroxyprogesterone acetate', 'WLN: L E5 B666 OV KU MUTJ A1 E1 FV1 FOV1 LG', '6-Chloro-17.alpha.-hydroxy-.delta.(sup 6)-progesterone acetate', 'Chlormadinone acetate, European Pharmacopoeia (EP) Reference Standard', '(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylacetate', 'Acetic acid chlormadinone', 'chlormadinone acetate', 'Chlormadinone acetate', '302-22-7']	404.175437	4.751700000000005	missing	mcebio	pluskal_mce_1D2_E10_id
RGPDEAGGEXEMMM-UHFFFAOYSA-N	RGPDEAGGEXEMMM	CN1CCOC(c2ccccc2)c2ccccc2C1	CN1CCOC(c2ccccc2)c2ccccc2C1	nefopam	['nefopam', '13669-70-0', 'Fenazoxine', '5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocine', '5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine', 'Nefopamum', '1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-', 'CHEBI:88318', '5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine', '4UP8060B7J', 'Nefopam (INN)', 'NEFOPAM [INN]', 'Nefopam [INN:BAN]', 'Nefopamum [INN-Latin]', 'EINECS 237-148-2', 'UNII-4UP8060B7J', 'Spectrum_001376', '3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocin', 'NEFOPAM [MI]', 'Prestwick0_000229', 'Prestwick1_000229', 'Prestwick2_000229', 'Prestwick3_000229', 'Spectrum2_001416', 'Spectrum3_000912', 'Spectrum4_001011', 'Spectrum5_001349', '3-Methyl-7-phenyl-6-oxa-3-azabicyclo[6.4.0]dodeca-8,10,12-triene', 'NEFOPAM [WHO-DD]', 'Oprea1_350502', 'SCHEMBL23646', 'BSPBio_000277', 'KBioGR_001501', 'KBioSS_001856', 'DivK1c_000384', 'SPECTRUM1501137', 'SPBio_001492', 'SPBio_002198', 'BPBio1_000305', 'CHEMBL465026', 'DTXSID2048535', 'HMS501D06', 'KBio1_000384', 'KBio2_001856', 'KBio2_004424', 'KBio2_006992', 'KBio3_001884', 'NINDS_000384', 'RGPDEAGGEXEMMM-UHFFFAOYSA-N', '3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine', 'HMS1921J03', 'HMS2092F11', 'Pharmakon1600-01501137', 'BDBM50237616', 'CCG-38969', 'NSC757856', 'AKOS001582723', 'AKOS016842440', 'DB12293', 'IDI1_000384', 'NCGC00094906-01', 'NCGC00094906-02', 'NCGC00094906-03', 'NCGC00094906-07', 'AC-12146', 'SBI-0051651.P002', 'AB00052213', 'FT-0630408', 'NS00004218', 'D08258', 'AB00052213_09', 'AB00052213_10', 'A807114', 'EN300-18537040', 'Q599052', 'J-006886', 'SR-01000388442-3', 'BRD-A78877355-003-03-6', '3,4,5,6-Tetrahydro-5-methyl-2-phenyl-1H-2,5-benzoxazocine', '5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine #', 'ACT02693', 'STL483795', 'DB-042351', '23327-57-3', 'Nefopam (hydrochloride)', 'Nefopam hydrochloride', 'Nefopam HCl', 'Acupan', 'Fenazoxine hydrochloride', '5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocine hydrochloride', 'Nefopam hydrochloride [USAN]', '5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride', 'DTXSID7045441', '3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine hydrochloride', '685J48E13W', 'NSC-757856', '23327-57-3 (HCl)', '5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;hydrochloride', '1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-, hydrochloride', '1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-, hydrochloride (1:1)', 'Nefopam hydrochloride (USAN)', 'DTXCID5025441', 'Leoplexamin', 'Pallopikeron', 'Lenipan', 'Sinalgico', 'Oxadol', 'Ajan', 'SMR000514529', 'SR-01000388442', '69319-31-9', 'UNII-685J48E13W', 'Prestwick_351', 'EINECS 245-585-5', 'Nefopan hydrochloride', 'Acupan (TN)', 'NCGC00016778-01', 'R 738', 'CAS-23327-57-3', 'MLS001210851', 'MLS001240198', 'MLS002222204', 'SCHEMBL122057', 'CHEMBL1407915', 'HMS1568N19', 'NEFOPAM HYDROCHLORIDE [MI]', 'BCP13749', 'HY-B1057', 'Tox21_110606', 'MFCD00012750', 's4180', 'NEFOPAM HYDROCHLORIDE [MART.]', '5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocinehydrochloride', 'AKOS015845828', 'NEFOPAM HYDROCHLORIDE [WHO-DD]', 'Tox21_110606_1', 'CCG-220229', 'CS-4579', 'NSC 757856', 'Nefopam hydrochloride, >=98% (HPLC)', 'NCGC00094906-06', 'AC-11999', 'AS-13286', 'CAS#23327-57-3', 'DB-046129', 'FT-0630499', 'N1169', 'C74201', 'D05133', 'SR-01000388442-1', 'SR-01000388442-4', 'Q27264216', 'Fenazoxine hydrochloride; Lenipan; Leoplexamin; Nefopam HCl', 'Nefopam Hydrochloride 1.0 mg/ml in Methanol (as free base)', '5-benzoxazocine,5-methyl-1-phenyl-3,4,5,6-tetrahydro-1h-hydrochloride', '5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocine HCl', '1H-2,5-BENZOXAZOCINE, 5-METHYL-1-PHENYL-3,4,5,6-TETRAHYDRO-, HYDROCHLORIDE', 'nefopam', 'Nefopam (hydrochloride)', '23327-57-3']	253.146664	3.073870000000001	positive	mcebio	pluskal_mce_1D2_E10_id
XXPANQJNYNUNES-UHFFFAOYSA-N	XXPANQJNYNUNES	CN1Cc2c(cccc2N)C(c2ccccc2)C1	CN1Cc2c(cccc2N)C(c2ccccc2)C1	Nomifensine	['Nomifensine', '24526-64-5', '2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine', 'nomifensin', 'Linamiphen', '(+-)-Nomifensin', '(+-)-Nomifensine', 'Nomifensinum', 'Nomifensina', '8-Isoquinolinamine, 1,2,3,4-tetrahydro-2-methyl-4-phenyl-', 'D,L-nomifensine', '8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine', '1LGS5JRP31', 'CHEMBL273575', 'Nomifenison', 'DTXSID0023377', 'Isoquinoline, 1,2,3,4-tetrahydro-8-amino-2-methyl-4-phenyl-', 'CHEBI:116225', 'Nomifensinum [INN-Latin]', 'Nomifensina [INN-Spanish]', '(+/-)-Nomifensine maleat', 'Nomifensine [INN:BAN]', 'Nomiphensine', 'R/S-nomifensine', 'CCRIS 9179', '(+/-)-Nomifensin', '(+/-)-Nomifensine', 'Nomifensine maleate(USAN)', 'UNII-1LGS5JRP31', '8-Amino-1,2,3,4-tetrahydro-2-methyl-4-phenylisochinolin', '8-Amino-1,2,3,4-tetrahydro-2-methyl-4-phenylisoquinoline', 'HSDB 7702', '()-Nomifensine maleat', '1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-8-isoquinolinamine', 'Spectrum_000899', 'NOMIFENSINE [MI]', 'Prestwick0_000108', 'Prestwick1_000108', 'Prestwick2_000108', 'Prestwick3_000108', 'Spectrum2_001548', 'Spectrum3_000963', 'Spectrum4_001079', 'Spectrum5_001004', 'NOMIFENSINE [INN]', 'NOMIFENSINE [HSDB]', 'Lopac0_000875', 'SCHEMBL49380', 'BSPBio_000096', 'BSPBio_002565', 'KBioGR_001438', 'KBioSS_001379', 'NOMIFENSINE [WHO-DD]', 'DivK1c_000789', 'SPBio_001396', 'SPBio_002035', 'BPBio1_000106', 'DTXCID803377', 'GTPL4792', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine(Nomifensine)', 'KBio1_000789', 'KBio2_001379', 'KBio2_003947', 'KBio2_006515', 'KBio3_001785', 'NINDS_000789', 'BCP13731', 'HY-B1110', 'Isoquinoline, 8-amino-1,2,3,4-tetrahydro-2-methyl-4-phenyl-', 'Tox21_301755', 'BDBM50005548', 'MFCD00242716', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-8-isoquinolinamine 2-butenedioate', 'AKOS015919487', 'CCG-204957', 'CS-4708', 'DB04821', 'SDCCGSBI-0050850.P004', 'IDI1_000789', '( inverted exclamation markA)-Nomifensin', 'NCGC00015727-03', 'NCGC00015727-04', 'NCGC00015727-06', 'NCGC00015727-07', 'NCGC00015727-15', 'NCGC00089794-02', 'NCGC00255316-01', 'AC-31222', 'BS-22102', 'SBI-0050850.P003', 'CAS-24526-64-5', 'AB00053664', 'FT-0654152', 'FT-0673030', 'NS00099754', 'AB00053664_13', 'AB00053664_14', 'EN300-7376971', 'A877886', 'L001242', 'Q409948', 'J-015551', 'BRD-A29644307-050-05-5', 'BRD-A29644307-050-10-5', '((c)I)-Nomifensin B(Z)-4-Hydroxy-4-Oxo-But-2-Enoate', '2-Methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-8-amine', '2-methyl-4-phenyl-3, 4-dihydro-1H-isoquinolin-8-amine', 'Z2216900850', '8-amino-4-phenyl-2-methyl-1,2,3,4-tetrahydro-isoquinoline', '(+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '(+/-)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '(-)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-METHYL-4-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-8-YLAMINE', '(Nomifensine) 2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine (Nomifensine)', 'NOMIFENSINE2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-Methyl-4-phenyl-1 pound not2 pound not3 pound not4-tetrahydroisoquinolin-8-amine', '118184-50-2', '1,2,3,4-tetrahydro-2-methyl-4-phenyl-8-isoquinolinamin', '( inverted exclamation markA)-Nomifensine', 'DA-18354', '32795-47-4', 'Nomifensine (maleate)', 'Nomifensine maleate', 'NOMIFENSINE MALEATE SALT', 'Psicronizer', 'Hostalival', 'Nomifensine hydrogen maleate', 'HOE 984', '24524-90-1', 'Hoe-984', 'NSC-289114', 'DTXSID1045790', '1,2,3,4-Tetrahydro-2-methyl-4-phenylisoquinolin-8-amine maleate', '(Z)-but-2-enedioic acid;2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine', 'NCGC00094199-02', '( inverted exclamation markA)-Nomifensine maleat', 'Nomifensine maleate (USAN)', 'Nomifensine maleate [USAN]', 'DTXCID9025790', '8-Ammonio-1,2,3,4-tetrahydro-2-methyl-4-phenylisoquinolinium maleate', '8-Isoquinolinamine, 1,2,3,4-tetrahydro-2-methyl-4-phenyl-, (2Z)-2-butenedioate (1:1)', 'SR-01000000201', 'Nomifensine Maleic Acid Salt', 'Prestwick_360', 'EINECS 246-297-2', 'Merital (TN)', 'NOMIFENSIN MALEATE', 'MLS000069687', 'SCHEMBL125019', 'SPECTRUM1503267', '2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine maleate', 'CHEMBL1256842', 'NOMIFENSINE MALEATE [MI]', 'HMS502H11', 'HY-B1110A', 'HMS1568E18', 'HMS1922O11', 'HMS2093C03', 'HMS2095E18', 'HMS2232B10', 'HMS3262P11', 'HMS3712E18', 'Pharmakon1600-01503267', 'EX-A3993', 'NOMIFENSINE MALEATE [MART.]', 'Tox21_111258', 'Tox21_500875', 'CCG-39326', 'NOMIFENSINE MALEATE [WHO-DD]', 'NSC758441', 'AKOS015962104', 'Tox21_111258_1', 'CS-4709', 'LP00875', 'NSC-758441', 'NCGC00015727-10', 'NCGC00094199-01', 'NCGC00094199-03', 'NCGC00094199-04', 'NCGC00094199-05', 'NCGC00261560-01', 'AC-15974', 'AS-77294', 'SMR000058485', '(+/-)-NOMIFENSINE HYDROGEN MALEATE', 'EU-0100875', 'SW196629-3', 'D05200', 'D94959', 'N 1530', '( inverted exclamation markA)-Nomifensine maleate', 'A821419', 'J-018882', 'SR-01000000201-2', 'SR-01000000201-4', 'SR-01000000201-6', 'Q27266510', '8-Amino-1,3,4-tetrahydro-2-methyl-4-phenylisoquinoline maleate (1:1)', '4-cyclohexyl-2-methyl-1,2,3,4-tetrahydroisoquinolin-8-amine (2Z)-2-butenedioate', '8-Isoquinolinamine,2,3,4-tetrahydro-2-methyl-4-phenyl-, (Z)-2-butenedioate (1:1)', '(Z)-4-hydroxy-4-oxo-but-2-enoate; 2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine;Nomifensine maleate', '(±)-Nomifensine maleat', 'Nomifensine', 'Nomifensine (maleate)', '32795-47-4']	238.146999	2.30136	positive	mcebio	pluskal_mce_1D2_E10_id
YJQZNWPYLCNRLP-UHFFFAOYSA-N	YJQZNWPYLCNRLP	NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1	NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1	178606-66-1	"['178606-66-1', 'U-104', '4-(3-(4-fluorophenyl)ureido)benzenesulfonamide', '1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)urea', 'SLC-0111', '4-{[(4-Fluorophenyl)carbamoyl]amino}benzenesulfonamide', 'NSC-213841', 'SLC0111', 'mst-104', 'U104', 'ANM9DBL9JT', 'NSC213841', 'CHEMBL1615281', ""4-{[(4'-Fluorophenyl)Carbamoyl]Amino}Benzenesulfonamide"", 'U 104', '4-[[[(4-Fluorophenyl)amino]carbonyl]amino]benzenesulfonamide', '4-((((4-Fluorophenyl)amino)carbonyl)amino)benzenesulfonamide', 'Benzenesulfonamide, 4-((((4-fluorophenyl)amino)carbonyl)amino)-', 'Benzenesulfonamide, 4-[[[(4-fluorophenyl)amino]carbonyl]amino]-', 'C13H12FN3O3S', 'WWZ', '3n4b', 'UNII-ANM9DBL9JT', 'SCHEMBL672955', 'GTPL10149', 'EX-A904', 'YJQZNWPYLCNRLP-UHFFFAOYSA-N', '4-[[[(4-Fluorophenyl)amino]carbonyl]amino]-benzenesulfonamide', 'HMS3651H21', 'HMS3872E13', 'BCP14895', 'BDBM50334354', 'MFCD00159265', 's2866', '4-fluorophenylureido-benzenesulfonamide', 'AKOS001123930', 'CCG-267573', 'compound 7 [PMID: 21361354]', 'CS-4495', 'NSC 213841', 'SB19580', 'NCGC00379154-03', 'AC-32932', 'AS-66547', 'HY-13513', 'FT-0699833', 'SW220124-1', 'U-104, >=98% (HPLC)', 'U-104;NSC213841;MST104', 'Carbonic Anhydrase IX/XII Inhibitor II(U-104)', 'EN300-6472708', 'A881383', 'J-690246', '(3?,5?)-3,14,17-Trihydroxycard-20(22)-enolide', '3-(4-FLUOROPHENYL)-1-(4-SULFAMOYLPHENYL)UREA', 'Q27467365', 'Z55286485', '4-(((4-Fluoroanilino)carbonyl)amino)benzenesulfonamide', ""4-{[(4''-Fluorophenyl)carbamoyl]amino}benzenesulfonamide"", '4-[[[(4-Fluorophenyl)amino]carbonyl]amino]-benzesulfonamide', '4-[3-(4-Fluorophenyl)ureido]benzenesulfonamide', 'A14959', '178606-66-1', 'U-104', '178606-66-1']"	309.05834	1.2478700000000005	both	mcebio	pluskal_mce_1D2_E10_id
OJLMGGCCARSXJV-UHFFFAOYSA-N	OJLMGGCCARSXJV	Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)cnc2)c1	Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)cnc2)c1	2728373-94-0	['2728373-94-0', 'AKOS040744218', 'MS-27043', 'HY-135237', 'CS-0110189', 'G17275', 'Z442851710', '3-N,5-N-bis[(4-fluoro-3-methylphenyl)methyl]pyridine-3,5-dicarboxamide', 'DB04760 analog 1', '2728373-94-0', 'DB04760 analog 1', None]	409.160183	3.5083800000000025	both	mcebio	pluskal_mce_1D2_E10_id
HUDWXDLBWRHCKO-UHFFFAOYSA-N	HUDWXDLBWRHCKO	O=C(NNc1ccccc1)c1ccncc1	O=C(NNc1ccccc1)c1ccncc1	91396-88-2	"['91396-88-2', 'PluriSln 1', ""N'-phenylisonicotinohydrazide"", 'plurisin 1', ""N'-phenylpyridine-4-carbohydrazide"", 'NSC 14613', 'PluriSIn #1', 'PluriSIn #1 (NSC 14613)', 'PluriSln 1(NSC 14613)', '4-Pyridinecarboxylic acid 2-phenylhydrazide', '4-Pyridinecarboxylicacid, 2-phenylhydrazide', 'PluriSln-1 (NSC 14613)', 'C12H11N3O', 'MFCD02344904', 'NSC-14613', 'PluriSln1', 'plurisin-1', 'NSC14613', 'SCHEMBL250413', 'Plurisln 1 (nsc 14613)', 'CHEMBL4303458', 'DTXSID30279924', 'EX-A188', 'HMS3653P08', 'HMS3870N13', 'BCP07902', 'Isonicotinic Acid 2-Phenylhydrazide', 'HB3573', 's8076', 'AKOS002347507', 'CCG-266671', 'CS-1514', 'Pluripotent cell-specific inhibitor #1', 'NCGC00371137-01', 'AC-32930', 'BP162797', 'DA-40595', 'HY-15700', 'NS-02424', 'I0975', 'SW219761-1', 'EN300-187247', 'Z27767734', 'FT-0700406', '91396-88-2', 'PluriSIn 1', '91396-88-2']"	213.090212	1.40318	both	mcebio	pluskal_mce_1D2_E10_id
QLRRJMOBVVGXEJ-XHSDSOJGSA-N	QLRRJMOBVVGXEJ	NC(=O)C1CCN(c2ncnc(N)c2F)CC1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O	NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O	Vecabrutinib	"['Vecabrutinib', '1510829-06-7', 'BIIB-062', 'Vecabrutinib [INN]', 'BSK-4841', 'Vecabrutinib [USAN]', 'FP0182', 'PQ7O0OB5GU', 'UNII-PQ7O0OB5GU', 'Vecabrutinib [USAN:INN]', 'FP-0182', 'SNS062', ""(3R,3'R,4'S)-1'-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo[1,3'-bipiperidine]-4'-carboxamide"", ""(3R,3'R,4'S)-1'-(6-AMINO-5-FLUOROPYRIMIDIN-4-YL)-3-((3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)AMINO)-2-OXO-(1,3'-BIPIPERIDINE)-4'-CARBOXAMIDE"", ""(3R,3'R,4'S)-1'-(6-amino-5-fluoropyrimidin-4-yl)-3-((3-chloro-5-(trifluoromethyl)phenyl)amino)-2-oxo-[1,3'-bipiperidine]-4'-carboxamide"", ""(3R,3'R,4'S)-1'-(6-amino-5-fluoropyrimidin-4-yl)-3-{[3-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxo-[1,3'-bipiperidine]-4'-carboxamide"", 'Vecabrutinib (USAN/INN)', 'BIIB062', 'VECABRUTINIB [WHO-DD]', 'CHEMBL4297640', 'SCHEMBL16765727', 'GTPL10231', 'QLRRJMOBVVGXEJ-XHSDSOJGSA-N', 'BCP29646', 'EX-A3159', 'BDBM50546200', 'FP-182', 'NSC810114', 'WHO 10643', 'ZB1596', 'AKOS040742809', 'NSC-810114', 'AC-36339', 'MS-29801', 'HY-109078', 'CS-0033553', 'D11428', 'G16371', ""(1,3'-BIPIPERIDINE)-4'-CARBOXAMIDE, 1'-(6-AMINO-5-FLUORO-4-PYRIMIDINYL)-3-((3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)AMINO)-2-OXO-, (3R,3'R,4'S)-"", '(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide', 'SNS-062', 'Vecabrutinib', 'Vecabrutinib', '1510829-06-7']"	529.161614	1.45686	both	mcebio	pluskal_mce_1D2_E10_id
RLKRLNQEXBPQGQ-OZOXKJRCSA-N	RLKRLNQEXBPQGQ	N#Cc1cc(Cl)c(OC2c3ccccc3CC2N2CCCC(N)C2)cc1	N#Cc1cc(Cl)c(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)cc1	SAR7334	['SAR7334', '1333210-07-3', 'CPA-1588', '4-(((1R,2R)-2-((R)-3-aminopiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl)oxy)-3-chlorobenzonitrile', 'CHEMBL4129809', '4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile', 'Benzonitrile, 4-[[(1R,2R)-2-[(3R)-3-aMino-1-piperidinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloro-', '4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)-3-chlorobenzonitrile', '4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile', 'SAR-7334', 'MFCD27992059', 'RLKRLNQEXBPQGQ-OZOXKJRCSA-N', '4-{[(1R,2R)-2-[(3R)-3-AMINOPIPERIDIN-1-YL]-2,3-DIHYDRO-1H-INDEN-1-YL]OXY}-3-CHLOROBENZONITRILE', 'SCHEMBL2370271', 'GTPL10283', 'EX-A5619', 'BDBM50273009', 'FD5019', 's6634', 'AKOS027328040', 'CS-3902', 'NCGC00378585-01', 'AS-49259', 'HY-15699', 'A901729', 'HOR', 'TRPC6 inhibitor', '1333207-63-8', 'SAR7334 (hydrochloride)', 'SAR7334 hydrochloride', 'TRCP6 inhibitor(SAR7334)', '4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile;dihydrochloride', 'CPA-1588 dihydrochloride', 'CHEMBL4279377', 'GLXC-25632', 'SAR 7334', 'HY-15699A', 'MFCD29127428', 'AKOS030524290', 'MS-27927', 'F84999', '4-[[(1R,2R)-2-[(3R)-3-Amino-1-piperidinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile dihydrochloride', 'SAR7334', 'SAR7334 (hydrochloride)', '1333207-63-8']	367.14514	3.05304	positive	mcebio	pluskal_mce_1D2_E11_id
OUQVKRKGTAUJQA-UHFFFAOYSA-N	OUQVKRKGTAUJQA	O=C(O)CNC(=O)c1c(O)c2ccccc2c(Cl)n1	O=C(O)CNC(=O)c1c(O)c2ccccc2c(Cl)n1	FG-2216	['FG-2216', '223387-75-5', 'FG2216', '(1-chloro-4-hydroxyisoquinoline-3-carbonyl)glycine', 'N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE', 'FG 2216', 'CHEMBL426560', 'IOX3;YM311', 'RU921DS4Z5', '2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)acetic acid', 'Glycine, N-[(1-chloro-4-hydroxy-3-isoquinolinyl)carbonyl]-', '(((1-Chloro-4-hydroxyisoquinolin-3-yl)carbonyl)amino)acetic acid', '1-Chloro-N- (hydroxyformylmethyl-4-hydroxyisoquinoline-3-carboxamide', '1-Chloro-N-(hydroxyformylmethyl-4-hydroxyisoquinoline-3-carboxamide', '2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid', 'UN9', 'UNII-RU921DS4Z5', 'Isoquinoline 3', '4bqx', 'OUQVKRKGTAUJQA-UHFFFAOYSA-N', '4ie6', 'SCHEMBL522744', 'N-[(1-Chloro-4-hydroxy-3-isoquinolinyl)carbonyl]glycine', '2y34', 'BCP15220', 'EX-A2247', 'YIA38775', 'BIQ, >=98% (HPLC)', 'BDBM50193145', 'MFCD23136998', 's7979', 'YM 311', 'YM-311', 'AKOS026750490', 'CCG-267248', 'CS-4210', 'DB08687', 'FG-2216; YM-311', 'AS-17015', 'HY-15641', 'NS00068136', 'C74149', 'A899534', 'Q27097876', 'N-((1-Chloro-4-hydroxyisoquinoline-3-yl)carbonyl)glycine', '2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido) acetic acid', '2-[(1-chloro-4-hydroxyisoquinolin-3-yl)formamido]acetic acid', '[(1-Chloro-4-hydroxy-isoquinoline-3-carbonyl)-amino]-acetic acid', 'DB-096638', '[(1-Chloro-4-hydroxy-3-isoquinolinyl)carbonylamino]acetic acid', 'IOX3; YM311', 'FG-2216', 'FG-2216', '223387-75-5']	280.025084	0.4626599999999999	negative	mcebio	pluskal_mce_1D2_E11_id
NBTNHSGBRGTFJS-UHFFFAOYSA-N	NBTNHSGBRGTFJS	COc1cc(OC)c(N(C(=O)Oc2c(C)cccc2C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2)cc1	COc1cc(OC)c(N(C(=O)Oc2c(C)cccc2C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2)cc1	WH-4-023	['WH-4-023', '837422-57-8', '2,6-dimethylphenyl (2,4-dimethoxyphenyl)(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)carbamate', 'KIN001-112', 'CID 11844351', '2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate', 'HMSL10038', 'C32H36N6O4', 'CHEMBL213100', 'GTPL8068', 'KIN112', 'SCHEMBL5755186', '2-aminopyrimidine carbamate, 28', 'BDBM17729', 'CHEBI:94644', 'HMS3265G11', 'HMS3653D15', 'HMS3750E09', 'BCP10090', 'EX-A1078', 'MFCD28138072', 's7565', 'AKOS025142111', 'CCG-270086', 'CS-3292', 'NCGC00346959-01', 'NCGC00346959-08', 'NCGC00346959-09', '2,6-Dimethylphenyl N-(2,4-dimethoxyphenyl)-N-[2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]carbamate', 'AC-35223', 'AS-56013', 'HY-12299', 'SW219350-1', 'WH-4-023, >=98% (HPLC)', 'A864222', 'J-690357', 'BRD-K50199947-001-01-8', 'Q27089223', '(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]carbamate', '(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate', '2,6-dimethylphenyl 2,4-dimethoxyphenyl(2-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)carbamate', '2,6-Dimethylphenyl N-[2,4-bis(methyloxy)phenyl][2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]carbamate', 'N-{2-[3-(1-Piperazinylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}-2-quinoxalinecarboxamide', 'Dual LCK/SRC inhibitor', 'FT-0700371', 'A14117', '2,6-Dimethylphenyl-N-(2,4-dimethoxyphenyl)-N-[2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]carbamate', 'WH-4-023', 'WH-4-023', '837422-57-8']	568.279804	2.5434400000000013	positive	mcebio	pluskal_mce_1D2_E11_id
PQOOIERVZAXHBP-UHFFFAOYSA-N	PQOOIERVZAXHBP	O=C(c1cc(Nc2ccccc2)c(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1	O=C(c1cc(Nc2ccccc2)c(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1	UNC1215	"['UNC1215', '1415800-43-9', '(2-(phenylamino)-1,4-phenylene)bis((4-(pyrrolidin-1-yl)piperidin-1-yl)methanone)', 'UNC-1215', 'UNC 1215', 'CHEMBL2426364', 'N-Phenyl-2,5-bis({[4-(pyrrolidin-1-yl)piperidin-1-yl]carbonyl})aniline', ""Methanone, 1,1'-[2-(phenylamino)-1,4-phenylene]bis[1-[4-(1-pyrrolidinyl)-1-piperidinyl]-"", '[3-anilino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone', '2-Phenylamino-1,4-bis(4-(pyrrolidinyl)piperidinyl)benzamide', 'N-phenyl-2,5-bis[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]aniline', '[2-(Phenylamino)benzene-1,4-Diyl]bis{[4-(Pyrrolidin-1-Yl)piperidin-1-Yl]methanone}', 'C32H43N5O2', 'MLS006011024', 'GTPL8232', 'SCHEMBL19730381', 'CHEBI:95086', 'EX-A193', 'DTXSID301026044', 'HMS3426E15', 'HMS3652P22', 'HMS3744C05', '2-Phenylamino-1,4-bis[4-(pyrrolidinyl)-piperidinyl)benzamide]', 'BCP07393', 'BDBM50440614', 'MFCD22683289', 's7088', 'AKOS024458279', 'CCG-269911', 'CS-1646', 'SB19337', 'NCGC00344623-02', 'NCGC00344623-12', 'AC-32715', 'AS-16797', 'BP-21087', 'DA-45154', 'HY-15649', 'SMR004702819', 'UNC1215, >=98% (HPLC)', 'SW220042-1', 'A857599', 'Q27089089', 'FT-0713405', '2-Phenylamino-1,4-[4-(pyrrolidinyl)piperidinyl)benzamide', 'UNC1215', 'UNC1215', '1415800-43-9']"	529.341676	3.960360000000003	positive	mcebio	pluskal_mce_1D2_E11_id
NXQKSXLFSAEQCZ-SFHVURJKSA-N	NXQKSXLFSAEQCZ	C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1	C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1	Sotorasib	['Sotorasib', 'AMG-510', '2296729-00-3', 'AMG510', 'Lumakras', 'AMG-510 racemate', '2252403-56-6', 'AMG 510', 'Kras G12C inhibitor 9', 'sotorasibum', '4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one', 'Kras mutant-targeting AMG 510', '2B2VM6UC8G', 'Sotorasib [INN]', 'Sotorasib [USAN]', 'UNII-2B2VM6UC8G', 'CHEMBL4535757', 'CHEBI:178199', '2296729-00-3 (racemate)', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one', '(1m)-6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-(propan-2-yl)pyridin-3-yl)-4-((2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl)pyrido(2,3-d)pyrimidin-2(1H)-one', '2296729-66-1', '6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-((2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido(2,3-d)pyrimidin-2-one', 'Pyrido(2,3-d)pyrimidin-2(1H)-one, 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-(1-methylethyl)-3-pyridinyl)-4-((2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl)-', '(1RA)-6-FLUORO-7-(2-FLUORO-6-HYDROXYPHENYL)-4-((2S)-2-METHYL-4-(1-OXOPROP-2-EN-1-YL)PIPERAZIN-1-YL)-1-(4-METHYL-2-(PROPAN-2-YL)PYRIDIN-3-YL)PYRIDO(2,3-D)PYRIMIDIN-2(1H)-ONE', '(1S)-4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one', '6-FLUORO-7-(2-FLUORO-6-HYDROXYPHENYL)-(1M)-1-(4-METHYL-2-(PROPAN-2-YL)PYRIDIN-3-YL)-4-((2S)-2-METHYL-4-(PROP-2-ENOYL)PIPERAZIN-1-YL)PYRIDO(2,3-D)PYRIMIDIN-2(1H)-ONE', 'PYRIDO(2,3-D)PYRIMIDIN-2(1H)-ONE, 6-FLUORO-7-(2-FLUORO-6-HYDROXYPHENYL)-1-(4-METHYL-2-(1-METHYLETHYL)-3-PYRIDINYL)-4-((2S)-2-METHYL-4-(1-OXO-2-PROPEN-1-YL)-1-PIPERAZINYL)-, (1R)-', 'AMG510 racemate', 'compound (R)-38 (PMID: 31820981)', 'compound (R)-38 [PMID: 31820981]', 'Lumykras', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-(propan-2-yl)pyridin-3-yl)-4-((2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl)pyrido(2,3-d)pyrimidin-2(1H)-one', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2(1H)-one', 'Pyrido[2,3-d]pyrimidin-2(1H)-one, 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]-, (1R)-', 'AMG 510 racemate', 'AMG-510(racemate)', 'SOTORASIB [JAN]', 'Sotorasib [USAN:INN]', 'SOTORASIB RACEMATE', 'SOTORASIB [WHO-DD]', 'SOTORASIB [ORANGE BOOK]', 'SCHEMBL20560375', 'GTPL10678', 'C30H30F2N6O3', 'AMG 510 pound>>AMG-510', 'DTXSID001099260', 'GLXC-25372', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]-1H,2H-pyrido[2,3-d]pyrimidin-2-one', 'AMY16918', 'BCP30452', 'BCP33368', 'EX-A3538', 'BDBM50514402', 'NSC818433', 's8830', 'WHO 11370', 'AKOS037649138', 'DB15569', 'NSC-818433', 'AC-35168', 'BA172505', 'BA172506', 'BS-16684', 'HY-114277', 'CS-0081316', 'D70074', 'D77975', 'A930071', 'A934531', 'AMG510 ; AMG 510; AMG-510; AMG510', '(1R)-4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one', '6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(2-propanyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(2-propenoyl)-1-piperazinyl]pyrido[2,3-d]pyrimidin-2(1H)-one', 'Sotorasib', 'Sotorasib', '2296729-00-3']	560.234745	3.4304200000000016	both	mcebio	pluskal_mce_1D2_E11_id
LEEMRFWMAIVHQY-UHFFFAOYSA-N	LEEMRFWMAIVHQY	COc1cc2nccc(Nc3cc(Oc4ccccc4)ccc3)c2cc1OC	COc1cc2nccc(Nc3cc(Oc4ccccc4)ccc3)c2cc1OC	790186-68-4	['790186-68-4', '6,7-dimethoxy-N-(3-phenoxyphenyl)quinolin-4-amine', 'GW284543', 'CHEMBL531447', 'BCP31359', 'MFCD32067894', 'AKOS040759187', 'MS-26011', 'HY-114189', 'CS-0078813', 'D81280', 'GW284543 (UNC10225170)', 'GW-284543; GW 284543; UNC10225170; UNC-10225170; UNC 10225170', 'UNC10225170', '790186-68-4', 'GW284543', '790186-68-4']	372.147392	2.7486200000000007	both	mcebio	pluskal_mce_1D2_E11_id
ONCZDRURRATYFI-TVJDWZFNSA-N	ONCZDRURRATYFI	CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cc(C(F)(F)F)ccc1	CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cc(C(F)(F)F)ccc1	Trifloxystrobin	['Trifloxystrobin', '141517-21-7', 'Benzeneacetic acid, alpha-(methoxyimino)-2-[[[(E)-[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester, (alphaE)-', 'CHEBI:81833', 'methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate', 'methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate', 'CGA 279202', 'SCHEMBL19148', 'SCHEMBL9880011', 'CHEMBL1897483', 'DTXSID701024921', 'AMY14810', 'AKOS030621531', 'NCGC00163847-01', 'NCGC00163847-02', 'NCGC00163847-03', 'AS-76139', 'HY-123230', 'CS-0082159', 'C18562', 'EN300-6486651', 'A807769', 'Trifloxystrobin, PESTANAL(R), analytical standard', 'J-007507', '(2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid methyl ester', 'Benzeneacetic acid, a-(methoxyimino)-2-[[[(E)-[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester, (aE)-', 'methyl (2E)-(methoxyimino)(2-{[({(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate', 'methyl (2E)-(methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetate', 'methyl (2E)-2-(methoxyimino)-2-[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetate', 'methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanoate', 'Methyl (2Z)-(methoxyimino)[2-({[(Z)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetate', 'methyl (alphaE)-alpha-(methoxyimino)-2-[[[[(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]benzeneacetate', 'Methyl (E)-alpha-methoxyimino-2-[(E)-1-(3-trifluoromethylphenyl)ethylidenaminooxymethyl]phenylacetate', 'methyl (E)-methoxyimino-{(E)-alpha-[1-(alpha,alpha,alpha-trifluoro-m-tolyl)ethylideneaminooxy]-o-tolyl}acetate', 'Methyl methoxyimino(alpha-(1-(alpha,alpha,alpha-trifluoro-3-tolyl)ethylideneaminooxy)-2-tolyl)acetate', 'DTXSID4032580', 'Trifloxystrobin 1000 microg/mL in Toluene', 'alpha-[(Z)-Methoxyimino]-2-[[[[(1Z)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]benzeneacetic acid methyl ester', 'Trifloxystrobin', 'Trifloxystrobin', '141517-21-7']	408.129692	3.950860000000003	positive	mcebio	pluskal_mce_1D2_E11_id
QBXVXKRWOVBUDB-GRKNLSHJSA-N	QBXVXKRWOVBUDB	Cc1c(COc2c(Cl)cc(CN3CC(O)CC3C(=O)O)c(OCc3cc(C#N)ccc3)c2)cccc1-c1cc2c(cc1)OCCO2	Cc1c(COc2c(Cl)cc(CN3C[C@H](O)C[C@@H]3C(=O)O)c(OCc3cc(C#N)ccc3)c2)cccc1-c1cc2c(cc1)OCCO2	BMS-1166	['BMS-1166', '1818314-88-3', '(2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid', 'CHEMBL4071326', '(2R,4R)-1-(5-Chloro-2-((3-cyanobenzyl)oxy)-4-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)benzyl)-4-hydroxypyrrolidine-2-carboxylic acid', '(2R,4R)-1-({5-chloro-2-[(3-cyanophenyl)methoxy]-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy}phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylic acid', 'C36H33ClN2O7', 'GTPL9608', 'SCHEMBL17161416', 'EX-A3096', 'BDBM50239948', 'NSC830202', 's8859', 'ZB1577', 'US9850225, Example 1166', 'AKOS040758788', 'NSC-830202', 'compound 2c [PMID: 28613862]', 'AC-36328', 'MS-30917', 'HY-102011', 'CS-0022454', 'BMS-1166 (PD-1/PD-L1-IN1)?', 'Example 1166 [WO2015160641A2]', 'G16471', 'BMS1166', 'BMS-1166', 'BMS-1166', '1818314-88-3']	640.197629	3.6328900000000015	both	mcebio	pluskal_mce_1D2_E11_id
IWCQHVUQEFDRIW-UHFFFAOYSA-N	IWCQHVUQEFDRIW	O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3c(-c4ccccc4)nc4cc5ncnc5cc4[nH]3)cc2)CC1	O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3c(-c4ccccc4)nc4cc5ncnc5cc4[nH]3)cc2)CC1	Akt inhibitor VIII	['Akt inhibitor VIII', '612847-09-3', 'Akti-1/2', 'YX4CPQ6V6X', 'Akt-I 1,2', '1,3-Dihydro-1-(1-((4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)phenyl)methyl)-4-piperidinyl)-2H-benzimidazol-2-one', '1-(1-(4-(6-Phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl)-piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '3-[1-[[4-(7-phenyl-3H-imidazo[4,5-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one', '1,3-Dihydro-1-[1-[[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]-4-piperidinyl]-2H-benzimidazol-2-one', '1-(1-(4-(7-Phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', 'Akt Inhibitor VIII, Isozyme-Selective, Akti-1/2', '1,3-dihydro-1-(1-((4-(6-phenyl-1H-imidazo(4,5-g)quinoxalin-7-yl)phenyl)methyl)-4-piperidinyl)-2H-benzimidazol-2-one', '1-(1-((4-(7-Phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)phenyl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '1-{1-[(4-{6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Akti-1-2 compound', 'Akt-I-1,2 compound', 'Akt-I-1/2', 'isozyme-selective, Akti-1/2', 'Akt Inhibitor VIII?', 'imidazoquinoxaline 16h', 'UNII-YX4CPQ6V6X', 'AKT-INHIBITOR-1-2', 'MLS003509084', 'MLS006010829', 'CHEMBL258844', 'GTPL5921', 'SCHEMBL1078972', 'CHEMBL4780754', 'BDBM15169', 'CHEBI:91346', 'DTXSID50436572', 'EX-A672', 'cid_10196499', 'HMS3229A11', 'HMS3265G03', 'HMS3265G04', 'HMS3265H03', 'HMS3265H04', 'BCP13210', 'MFCD09026909', 's7776', 'AKOS016008792', 'AKOS027470284', 'CCG-206733', 'NCGC00165727-01', 'NCGC00165727-02', 'NCGC00165727-10', '1-(1-(4-(6-Phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', 'AS-56039', 'HY-10355', 'SMR002157258', 'SMR004701756', 'DB-362634', 'VU0450226-1', 'A-6730', 'Akt Inhibitor VIII trifluoroacetate salt hydrate', 'A856243', 'Q27074367', 'Akt Inhibitor VIII, Isozyme-Selective, Akti-1/2 - CAS 612847-09-3', '1,3-Dihydro-1-[1-[[4-(6-phenyl-1H-imidazo[4,5-g]guinoxalin-7-yl)phenyl]methyl]4-piperidinyl]-2H-benzimidazol-2-on', '1,3-Dihydro-1-[1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)phenylmethyl]-4-piperidinyl]-2H-benzimidazol-2-one', '1-(1-(4-(7-Phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', '1-(1-(phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', '1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one', '2H-BENZIMIDAZOL-2-ONE, 1,3-DIHYDRO-1-(1-((4-(6-PHENYL-1H-IMIDAZO(4,5-G)QUINOXALIN-7-YL)PHENYL)METHYL)-4-PIPERIDINYL)-', '3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one', '3-[1-[4-(7-phenyl-3H-imidazo[4,5-g]quinoxalin-6-yl)benzyl]-4-piperidyl]-1H-benzimidazol-2-one', 'IQO', 'FT-0661446', 'Akt inhibitor VIII', 'AKT inhibitor VIII', '612847-09-3']	551.243359	5.120080000000004	both	mcebio	pluskal_mce_1D2_E11_id
GLEVLJDDWXEYCO-UHFFFAOYSA-N	GLEVLJDDWXEYCO	Cc1c(C)c2c(CCC(C)(C(=O)O)O2)c(C)c1O	Cc1c(C)c2c(CCC(C)(C(=O)O)O2)c(C)c1O	trolox	['trolox', '53188-07-1', '6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid', 'TROLOX C', '3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid', '6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid', '56305-04-5', '2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-', 'MFCD00006846', '6-hydroxy-2,5,7,8-tetramethyl-chromane-2-carboxylic acid', 'CHEBI:82625', '6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid', 'S18UL9710X', '6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-2-carboxylic acid', '(+/-)-6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid', '(+/-)-6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid', '6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid', 'EINECS 258-422-8', 'BRN 5052542', 'UNII-S18UL9710X', 'Trolox(TM)', 'Prestwick_855', '(S)-Trolox?', 'TROLOX [INCI]', 'Prestwick0_000530', 'Prestwick1_000530', 'Prestwick2_000530', 'Prestwick3_000530', 'TROLOX [MI]', 'CHEMBL153', 'SCHEMBL3226', '2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (+-)-', 'Oprea1_727377', 'BSPBio_000519', 'MLS002153860', 'SPBio_002440', '(+/-)-TROLOX', 'BPBio1_000571', '6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-carboxylic acid', 'DTXSID60866306', 'HMS1569J21', 'HMS2096J21', 'HMS2230A15', 'HMS3369E20', 'HMS3713J21', 'HMS3885K19', '(R,S)-6-hydroxy-2,5,7,8-tetramethyl-2-chromanecarboxylic acid', 'BCP16474', 'BBL103047', 'BDBM50359629', 'GEO-03688', 's3665', 'STL556856', 'AKOS015856256', 'CCG-207912', 'CS-8035', '3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2h-1-benzopyran-2- carboxylic acid', 'NCGC00179534-01', 'AS-30121', 'SMR001233218', 'DB-052268', 'DB-071631', 'HY-101445', 'H0726', 'NS00015501', 'EN300-370592', 'Q245489', 'SR-01000841227', 'SR-01000841227-2', 'BRD-A17846016-001-03-0', 'BRD-A17846016-001-07-1', '6-hydroxy-2,5,7,8-tetramethychroman-2-carboxylic acid', '6-Hydroxy-2,5,7,8-tetramethyl-2-chromancarboxylic acid', 'Z3013814504', '6-Hydroxy-2,5,7,8-tetramethyl-2-chromanecarboxylic acid #', '(6-hydroxy-2,5,7,8-tetramethylchroman-2-yl)carboxylic acid', '(+/-)- 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid', '(+/-)-6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid, 97%', '(S)-(-)-6-HYDROXY-2,5,7,8-TETRAMETHYLCHROMAN-2-CARBOXYLICACID', '6-HYDROXY-2,5,7,8-TETRAMETHYLCHROMAN-2-CARBOXYLIC ACID, (+/-)-', '( inverted exclamation markA)-6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid', '3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic Acid;', '6-hydroxy-3,4-dihydro-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid', 'Trolox is also know as 6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid.', '2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 3,4-DIHYDRO-6-HYDROXY-2,5,7,8-TETRAMETHYL-, (+/-)-', 'Trolox&reg;', 'FT-0621156', 'FT-0770514', '3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzo-pyran-2-carboxylic Acid', 'trolox', 'Trolox', '53188-07-1']	250.120509	1.3421	missing	mcebio	pluskal_mce_1D2_E11_id
XTHRTBCPBWJYRO-UHFFFAOYSA-N	XTHRTBCPBWJYRO	COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC	COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC	JNJ-10229570	['JNJ-10229570', '524923-88-4', 'Benzenamine, N-(2,3-bis(2-methoxyphenyl)-1,2,4-thiadiazol-5(2H)-ylidene)-', 'N9IX402L35', '2,3-Bis(2-methoxyphenyl)-N-phenyl-1,2,4-thiadiazol-5(2H)-imine', 'UNII-N9IX402L35', 'JNJ10229570', 'JNJ 10229570', 'SCHEMBL692139', 'SCHEMBL11986859', 'SCHEMBL13125067', '2,3-bis(2-methoxyphenyl)-N-phenyl-1,2,4-thiadiazol-5-imine', 'BCP30848', 'EX-A3709', 'ZVA92388', 'MFCD31807596', 'AKOS040758757', 'MS-26484', 'SY325767', 'HY-107139', 'CS-0027408', 'N16878', 'JNJ10229570; JNJ 10229570', 'Q27284735', 'Z3041534482', '(5E)-2,3-bis(2-methoxyphenyl)-N-phenyl-1,2,4-thiadiazol-5-imine', 'N-[2,3-Bis(2-methoxyphenyl)-1,2,4-thiadiazol-5(2H)-ylidene]aniline', 'A16876', 'JNJ-10229570', 'JNJ-10229570', '524923-88-4']	389.119798	3.874830000000003	positive	mcebio	pluskal_mce_1D2_E12_id
JYILLRHXRVTRSH-GFCCVEGCSA-N	JYILLRHXRVTRSH	O=C(Nc1ccccc1Br)NC1CCN(c2ncc(C(F)(F)F)cc2)C1	O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2)C1	SB-705498	"['SB-705498', '501951-42-4', 'SB705498', 'SB 705498', '(R)-1-(2-bromophenyl)-3-(1-(5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-yl)urea', '1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea', 'T74V9O0Y2W', 'GSK705498', ""N-(2-bromophenyl)-N'-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl]-urea"", 'UNII-T74V9O0Y2W', '1-(2-Bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridyl]pyrrolidin-3-yl]urea', 'MLS006011113', 'CHEMBL207433', 'GTPL4311', 'SCHEMBL1350298', 'BMCL163287 Compound 15', 'BDBM20504', 'DTXSID20198236', 'HMS3884J16', 'BCP22698', 'EX-A4567', 'MFCD13152399', 's2773', 'AKOS025290767', 'CCG-268991', 'CS-0757', 'DB11883', ""N-(2-Bromophenyl)-N'-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl]urea"", 'NCGC00346690-01', 'NCGC00346690-05', 'AC-32677', 'AS-56093', 'HY-10633', 'SMR004702894', 'NS00071038', 'SW220117-1', 'A871641', 'J-522879', 'Q27088737', ""N-(2-bromophenyl)-N'-[((R)-1-(5-trifluoromethyl-2-pyridyl)pyrrolidin-3-yl)]urea"", ""Urea, N-(2-bromophenyl)-N'-((3R)-1-(5-(trifluoromethyl)-2-pyridinyl)-3-  pyrrolidinyl)-"", ""UREA, N-(2-BROMOPHENYL)-N'-((3R)-1-(5-(TRIFLUOROMETHYL)-2-PYRIDINYL)-3-PYRROLIDINYL)-"", 'SB-705498', 'SB-705498', '501951-42-4']"	428.045958	3.447370000000002	both	mcebio	pluskal_mce_1D2_E12_id
PGKXDIMONUAMFR-AREMUKBSSA-N	PGKXDIMONUAMFR	CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1	CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1	Saredutant	['Saredutant', '142001-63-6', 'SR-48968', 'SR 48968', 'Saredutant [INN]', 'SR48968', 'CHEMBL308148', '720U2QK8I5', 'N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide', 'Benzamide, N-((2S)-4-(4-(acetylamino)-4-phenyl-1-piperidinyl)-2-(3,4-dichlorophenyl)butyl)-N-methyl-', '(S)-N-Methyl-N(4-(4-acetylamino-4-phenylpiperidino)-2-(3,4-dichlorophenyl)butyl)benzamide', 'SR 48968C', '[3H]saredutant', '(S)-N-(4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl)-N-methylbenzamide', 'UNII-720U2QK8I5', 'SR 48968; SR 48968C', '[3H]SR48968', '[3H]-SR49868', '[3H]SR48,968', 'SR-48965', 'SR-489686', 'N-((S)-beta-(2-(4-Acetamido-4-phenylpiperidino)ethyl)-3,4-dichlorophenethyl)-N-methylbenzamide', 'SAREDUTANT [WHO-DD]', 'SCHEMBL185911', 'GTPL2111', 'GTPL3481', 'DTXSID00161923', 'BDBM50071484', 'PDSP1_000659', 'PDSP2_000650', 'AKOS040742611', 'DB06660', 'Benzamide, N-(4-(4-(acetylamino)-4-phenyl-1-piperidinyl)-2-(3,4-dichlorophenyl)butyl)-N-methyl-, (S)-', 'MS-30095', 'HY-106910', 'SR 48,968', 'SR-48,968', 'CS-0026895', 'NS00024609', 'Q3473757', 'N-[(R)-4-(4-Acetylamino-4-phenyl-piperidin-1-yl)-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide', 'N-[(S)-4-(4-Acetylamino-4-phenyl-piperidin-1-yl)-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide', 'Saredutant', 'Saredutant', '142001-63-6']	551.210633	6.202570000000007	positive	mcebio	pluskal_mce_1D2_E12_id
QFRLDZGQEZCCJZ-UHFFFAOYSA-N	QFRLDZGQEZCCJZ	O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1cc2c(cc1)OCCO2	O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1cc2c(cc1)OCCO2	BI-78D3	['BI-78D3', '883065-90-5', 'BI 78D3', '4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-((5-nitrothiazol-2-yl)thio)-1H-1,2,4-triazol-5(4H)-one', 'CHEMBL508280', '4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,4-dihydro-5-[(5-nitro-2-thiazolyl)thio]-3H-1,2,4-triazol-3-one', '4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-((5-nitro-thiazol-2-yl)thio)-1H-1,2,4-triazol-5(4H)-one', '4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-2-thiazolyl)thio]-1H-1,2,4-triazol-5-one', 'MLS006010634', 'SCHEMBL8187066', 'BDBM26057', 'CHEBI:94732', 'DTXSID10372629', 'EX-A970', 'HMS3413H22', 'HMS3677H22', 'BCP17200', 'BI-78D3?', 'BDBM50526695', 'CCG-56351', 'MFCD01313575', 's8201', 'AKOS016006596', 'CCG-268395', 'CS-5718', 'NCGC00263145-01', '4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one', '4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-((5-nitrothiazol-2-yl)thio)-2,4-dihydro-3H-1,2,4-triazol-3-one', 'AC-35341', 'AS-55913', 'HY-10366', 'SMR004701639', 'BI-78D3, >=98% (HPLC)', 'A842537', 'SR-01000645315-1', 'BRD-K73982490-001-01-1', 'Q27166523', 'JNK Inhibitor X, BI-78D3 - CAS 883065-90-5', '4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiazol-2-yl)sulfanyl-1H-1,2,4-triazol-5-one;BI-78D3', '4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4,5-dihydro-1H-1,2,4-triazol-5-one', '4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-5-[(5-NITRO-1,3-THIAZOL-2-YL)SULFANYL]-2H-1,2,4-TRIAZOL-3-ONE', '4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4H-1,2,4-triazol-3-ol', 'FT-0689696', 'BI-78D3', 'BI-78D3', '883065-90-5']	379.00451	1.0361299999999998	negative	mcebio	pluskal_mce_1D2_E12_id
BRDWIEOJOWJCLU-LTGWCKQJSA-N	BRDWIEOJOWJCLU	N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O	N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O	1191237-69-0	['1191237-69-0', 'GS-441524', '(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile', 'GS441524', 'GS 441524', 'EVO984', 'EVO-984', '(2R,3R,4S,5R)-2-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile', '1BQK176DT6', 'EVO 984', 'C12H13N5O4', 'Remdesivir metabolite(GS-441524)', '(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile', '2-C-(4-Aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-2,5-anhydro-D-altrononitrile', '2-C-(4-AMINOPYRROLO[2,1-F][1,2,4]TRIAZIN-7-YL)-2,5-ANHYDRO-D-ALTRONONITRILE', 'D-Altrononitrile, 2-C-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-2,5-anhydro-', '(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile', 'reacted form', 'MFCD32666994', 'U08', 'UNII-1BQK176DT6', 'CHEMBL2016757', 'SCHEMBL10120689', 'GTPL11445', 'BRDWIEOJOWJCLU-LTGWCKQJSA-N', 'CHEBI:147281', 'DTXSID201028047', 'EX-A3056', 'BDBM50571531', 's6814', 'ZB1788', 'AKOS037648588', 'Remdesivir intermediate(GS-441524)', 'BCP29949-1', '(2R,3R,4S,5R)-2-(4-Aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furancarbonitrile', 'AC-31365', 'BS-14744', 'HY-103586', 'CS-0028160', 'Remdesivir Related Compound 6 (GS-441524)', 'C22275', 'D78523', 'A933921', 'EN300-26870141', 'Z3952165305', '(2R,3R,4S,5R)-2-(4-Aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile', '(2r,3r,4s,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazine-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile', 'GS 441524 [WHO-DD]', '1191237-69-0', 'GS-441524', '1191237-69-0']	291.096754	-2.506249999999999	both	mcebio	pluskal_mce_1D2_E12_id
MPOXTHSNJVUPKR-UHFFFAOYSA-O	MPOXTHSNJVUPKR	C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1	C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1	Carcainium	['Carcainium', 'Carcainium ion', 'Carcainium cation', 'UNII-4T82CRD6TM', '4T82CRD6TM', 'Dimethylbis((phenylcarbamoyl)methyl)ammonium', '15272-69-2', 'CHEMBL1180484', 'SCHEMBL12309044', 'DTXSID90165112', 'Q27260463', 'ETHANAMINIUM, N,N-DIMETHYL-2-OXO-N-(2-OXO-2-(PHENYLAMINO)ETHYL)-2-(PHENYLAMINO)-', 'Dimethylbis[(phenylcarbamoyl)methyl]aminium', '1042-42-8', 'Carcainium (chloride)', 'CARCAINIUM CHLORIDE', 'Carcainiumchloride', 'Carcainium chloride [INN]', 'QX 572', 'QX-572', 'RSD-931', 'SM0DJQ1HBT', 'bis(2-anilino-2-oxoethyl)-dimethylazanium;chloride', 'Dimethylbis((phenylcarbamoyl)methyl)ammonium chloride', 'N,N-Dimethyl-2-oxo-N-(2-oxo-2-(phenylamino)ethyl)-2-(phenylamino)ethanaminium chloride', 'QX 572;RSD 931', 'Carcainii chloridum', 'Chlorure de carcainium', 'Carcainii chloridum [INN-Latin]', 'UNII-SM0DJQ1HBT', 'Chlorure de carcainium [INN-French]', 'CHEMBL127734', 'SCHEMBL1813279', 'NIOSH/BO9090000', 'Ammonium, dimethylbis((phenylcarbamoyl)methyl)-, chloride', 'RSD 931', 'AC9710', 'BDBM50225700', 'MFCD00864735', 'HY-106372A', 'Ethanaminium, N,N-dimethyl-2-oxo-N-(2-oxo-2-(phenylamino)ethyl)-2-(phenylamino)-, chloride', 'N,N-Dimethyl-2-oxo-N-(2-oxo-2-(phenylamino)ethyl)-2-(phenylamino)ethanaminium, chloride', 'AC-37093', 'MS-25354', 'SY253232', 'BO90900000', 'CS-0025678', 'FT-0759230', 'A21092', 'Bis((phenylcarbamoyl)methyl)dimethylammonium chloride', 'Q27289271', 'Ammonium, bis((phenylcarbamoyl)methyl)dimethyl-, chloride', 'ETHANAMINIUM, N,N-DIMETHYL-2-OXO-N-(2-OXO-2-(PHENYLAMINO)ETHYL)-2-(PHENYLAMINO)-, CHLORIDE (1:1)', 'QX 572; RSD 931', 'Carcainium', 'Carcainium (chloride)', '1042-42-8']	312.170653	1.5789799999999985	positive	mcebio	pluskal_mce_1D2_E12_id
ORRNXRYWGDUDOG-UHFFFAOYSA-N	ORRNXRYWGDUDOG	CNC(=O)c1cc2c(Oc3c(F)cc(NC(=S)NC(=O)Cc4ccccc4)cc3)ccnc2cc1OC	CNC(=O)c1cc2c(Oc3c(F)cc(NC(=S)NC(=O)Cc4ccccc4)cc3)ccnc2cc1OC	TAS-115	['TAS-115', 'pamufetinib', '1190836-34-0', 'TAS-115 free base', '4-(2-fluoro-4-(3-(2-phenylacetyl)thioureido)phenoxy)-7-methoxy-N-methylquinoline-6-carboxamide', 'H2OL3Q4XRD', 'TAS115', 'CHEMBL3764045', 'TAS 115', '1190836-34-0 (free base)', '4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide', '4-(2-Fluoro-4-((((2-phenylacetyl)amino)thioxomethyl)amino)phenoxy)-7-methoxy-N-methyl-6-quinolinecarboxamide', '6-Quinolinecarboxamide, 4-(2-fluoro-4-((((2-phenylacetyl)amino)thioxomethyl)amino)phenoxy)-7-methoxy-N-methyl-', 'UNII-H2OL3Q4XRD', 'PAMUFETINIB [INN]', 'PAMUFETINIB [WHO-DD]', 'SCHEMBL1132590', 'TAS 115 [WHO-DD]', 'GTPL10460', 'ORRNXRYWGDUDOG-UHFFFAOYSA-N', 'BCP34014', 'EX-A2850', 'TAS 115, TAS115; Pamufetinib', 'BDBM50146163', 'NSC785306', 's6764', 'ZB1546', 'AKOS040740129', 'CS-6820', 'NSC-785306', 'SB16885', 'AC-35739', 'HY-12423', 'TS-07900', 'A935727', 'B0084-475134', '4-[2-fluoro-4-[[[(2-phenylacetyl)amino]thioxomethyl]amino]-phenoxy]-7-methoxy-N-methyl-6-quinolinecarboxamide', 'J3.455.867A', '1688673-09-7', 'TAS-115 mesylate', 'Pamufetinib mesylate', 'Pamufetinib (mesylate)', 'Pamufetinib mesilate', 'Pamufetinib methanesulfonate', 'TAS-115 methanesulfonate', 'HP38X74SWD', 'TAS-115 Methanesulfonic acid salt', '1688673-09-7 (mesylate)', '4-(2-fluoro-4-(3-(2-phenylacetyl)thioureido)phenoxy)-7-methoxy-N-methylquinoline-6-carboxamide methanesulfonate', 'TAS-115 mesylate (TAS-115 methanesulfonate)', '4-(2-Fluoro-4-(3-(2-phenylacetyl)thioureido)phenoxy)-7-methoxy-N-methylquinoline-6-carboxamide mesylate', '6-Quinolinecarboxamide, 4-(2-fluoro-4-((((2-phenylacetyl)amino)thioxomethyl)amino)phenoxy)-7-methoxy-N-methyl-, methanesulfonate (1:1)', 'UNII-HP38X74SWD', 'SCHEMBL16782348', 'BCP34015', 'EX-A3024', 'HY-12423A', 'ZB1547', 'AC-35732', 'MS-30730', 'CS-0081113', 'A935730', 'TAS 115 methanesulfonate;TAS-115 methanesulfonate;TAS115 mesylate', '4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide;methanesulfonic acid', 'TAS-115', 'TAS-115 mesylate', '1688673-09-7']	518.142404	2.28442	positive	mcebio	pluskal_mce_1D2_E12_id
ACEWLPOYLGNNHV-UHFFFAOYSA-N	ACEWLPOYLGNNHV	CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1	CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1	ibuprofen piconol	['ibuprofen piconol', '64622-45-3', 'Pimeprofen', 'Staderm', 'IBUPROFENPICONOL', 'Vesicum', '112017-99-9', 'pyridin-2-ylmethyl 2-(4-isobutylphenyl)propanoate', '2-Pyridylmethyl 2-(4-isobutylphenyl)propionate', 'pyridin-2-ylmethyl 2-[4-(2-methylpropyl)phenyl]propanoate', 'BE-100', 'B0F91K5U4N', 'DTXSID7023140', 'U-75630', 'MFCD00866018', '(pyridin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate', 'Ibuprofen piconol [USAN:JAN]', 'Be 100', 'EINECS 264-979-8', 'UNII-B0F91K5U4N', 'Pineprofen', '2-pyridylmethyl 2-(4-isobutylphenyl)propanoate', 'U 75630', 'Staderm (TN)', '2-(p-Isobutylphenyl)propionic acid 2-pyridylmethyl ester', '2-Pyridylmethyl 2-(p-(2-methylpropyl)phenyl)propionate', 'Propionic acid, 2-(p-isobutylphenyl)-, 2-pyridylmethyl ester', 'alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid 2-pyridinylmethyl ester', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, 2-pyridinylmethyl ester', '2-pyridinylmethyl 2-(4-isobutylphenyl)propanoate', 'SCHEMBL36747', 'DTXCID703140', 'IBUPROFEN PICONOL [JAN]', 'CHEMBL2106254', 'IBUPROFEN PICONOL [USAN]', 'CHEBI:31685', 'Ibuprofen piconol (JP17/USAN)', 'ACEWLPOYLGNNHV-UHFFFAOYSA-N', 'BO-36', 'IBUPROFEN PICONOL [WHO-DD]', 'BCP06021', 'Tox21_113700', 's6448', 'AKOS022173026', 'CS-7669', 'DS-7242', 'NCGC00249924-01', 'SY317015', 'CAS-64622-45-3', 'HY-101482', 'NS00035725', 'D01122', 'F17344', 'U75630', 'EN300-7382758', 'SR-01000945224', 'SR-01000945224-1', '2-PYRIDYLMETHYL (+/-)-P-ISOBUTYLHYDRATROPATE', 'Q27274225', '2-(4-isobutylphenyl)propionic acid-2-pyridylmethyl ester', 'Z1537603096', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, 2-PYRIDINYLMETHYL ESTER', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, 2-PYRIDINYLMETHYL ESTER, (+/-)-', '(+)-2-(p-Isobutylphenyl)propionic acid 2-pyridylmethyl ester', '(?)-2-(p-Isobutylphenyl)propionic acid 2-pyridylmethyl ester', 'ibuprofen piconol', 'Ibuprofen piconol', '64622-45-3']	297.172879	3.9628700000000032	positive	mcebio	pluskal_mce_1D2_E12_id
RCYLUNPFECYGDW-UHFFFAOYSA-N	RCYLUNPFECYGDW	CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1	CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1	4-P-PDOT	['4-P-PDOT', '134865-74-0', '4p-PDOT', '620170-78-7', 'N-(4-Phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)propionamide', 'cis-4-Phenyl-2-propionamidotetralin', 'N-(4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide', 'CHEMBL285718', '4-phenyl-2-propionamidotetraline', 'AH 024', 'N-(4-phenyltetralin-2-yl)propanamide', 'SCHEMBL54783', 'GTPL1358', '4-phenyl-2- propionamidotetralin', '4-phenyl-2-propionamido tetralin', 'CHEBI:110160', 'RCYLUNPFECYGDW-UHFFFAOYSA-N', 'HMS3267A10', 'HMS3412A15', 'HMS3676A15', 'AH-024', 'BDBM50240440', 'MFCD00901545', 'PDSP1_001822', 'PDSP2_001805', 'AKOS024456343', 'NCGC00024953-02', 'HY-100609', 'CS-0019766', 'P2587', 'N17036', 'L000075', 'SR-01000597467', 'J-006616', 'SR-01000597467-1', 'BRD-A67482312-001-01-8', 'Q27073959', 'N-(4-Phenyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-propionamide', 'N-(4-Phenyltetralin-2-yl)propionamide', '4-P-PDOT', '4-P-PDOT', '134865-74-0']	279.162314	3.495370000000002	positive	mcebio	pluskal_mce_1D2_E12_id
RNOAOAWBMHREKO-UHFFFAOYSA-N	RNOAOAWBMHREKO	C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1	C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1	1633350-06-7	['1633350-06-7', '((plusmn))-Zanubrutinib', 'BGB-3111', '( inverted exclamation markA)-Zanubrutinib', 'Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 4,5,6,7-tetrahydro-7-[1-(1-oxo-2-propen-1-yl)-4-piperidinyl]-2-(4-phenoxyphenyl)-', '( inverted exclamation markA)-BGB-3111', '2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide', '7-(1-acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide', 'DL-Zanubrutinib', 'CHEMBL3973435', 'SCHEMBL16208602', 'SCHEMBL19742851', 'BDBM249900', 'BCP25045', 'BCP25838', 'EX-A2909', 'NSC799318', 'AKOS032946689', 'CS-6366', 'NSC-799318', 'SB18877', 'MS-28723', 'PD077833', 'DB-207821', 'HY-101474', 'E77318', 'US9447106, 27', 'BGB-3111;  ( inverted exclamation markA)-Zanubrutinib', '2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'BGB3111', '(±)-Zanubrutinib', '(±)-BGB-3111', '1633350-06-7', '(±)-Zanubrutinib', '1633350-06-7']	471.22704	2.4824400000000004	positive	mcebio	pluskal_mce_1D2_E12_id
NNBGCSGCRSCFEA-UHFFFAOYSA-N	NNBGCSGCRSCFEA	COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1	COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3c(F)c(F)ccc3)cc(=O)c3ccccc32)CC1	Rilapladib	"['Rilapladib', '412950-08-4', 'SB 659032', 'Rilapladib (USAN)', 'SB-659032', 'O14CWE893Z', '2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide', ""2-[[(2,3-Difluorophenyl)methyl]thio]-N-[1-(2-methoxyethyl)-4-piperidinyl]-4-oxo-N-[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]-1(4H)-quinolineacetamide"", 'RILAPLADIB [USAN]', 'Rilapladib [USAN:INN]', 'UNII-O14CWE893Z', 'RILAPLADIB [INN]', 'GTPL7376', 'SCHEMBL2801812', 'CHEMBL2104981', 'DTXSID50194281', 'NNBGCSGCRSCFEA-UHFFFAOYSA-N', 'BCP31473', 'EX-A5756', 'BDBM50205805', 'AKOS027250919', 'DB05119', 'PB33181', 'MS-31278', 'HY-102004', 'CS-0022446', 'NS00069689', 'D05728', 'Q27088554', 'SB-659032; SB659032; SB 659032; GTPL7376; GTPL-7376; GTPL 7376', ""1(4H)-Quinolineacetamide, 2-(((2,3-difluorophenyl)methyl)thio)-N-(1-(2-methoxyethyl)-4- piperidinyl)-4-oxo-N-((4'-(trifluoromethyl)(1,1'-biphenyl)-4-yl)methyl)-"", ""1(4H)-Quinolineacetamide, 2-(((2,3-difluorophenyl)methyl)thio)-N-(1-(2-methoxyethyl)-4-piperidinyl)-4-oxo-N-((4'-(trifluoromethyl)(1,1'-biphenyl)-4-yl)methyl)-"", ""2-(2-((2,3-Difluorobenzyl)sulfanyl)-4-oxoquinolin-1(4H)-yl)-N-(1-(2-methoxyethyl)piperidin-4-yl)-N-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)acetamide"", 'DS-002672', 'Rilapladib', 'Rilapladib', '412950-08-4']"	735.255404	8.216710000000008	both	mcebio	pluskal_mce_1D2_E13_id
KKVZKYOBQGDKIB-UHFFFAOYSA-N	KKVZKYOBQGDKIB	COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC	COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC	Keratinocyte Differentiation Inducer	['Keratinocyte Differentiation Inducer', '863598-09-8', 'Casein Kinase II Inhibitor IV', 'CHEMBL206524', '3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile', '3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile', '3-(3-(2-((3,4,5-Trimethoxyphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanenitrile', '3-(3-{2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl}phenyl)propanenitrile', 'SCHEMBL12528899', 'DTXSID70466376', 'GLXC-26053', 'HMS3229D03', 'BDBM50184020', 'AKOS040732719', 'WS-02510', 'HY-111378', 'CS-0040257', 'D85382', '3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanenitrile', 'JL2', 'Keratinocyte Differentiation Inducer', 'Casein Kinase II Inhibitor IV', '863598-09-8']	429.18009	1.82449	positive	mcebio	pluskal_mce_1D2_E13_id
YNYGVGYGPMQAEL-SXGWCWSVSA-N	YNYGVGYGPMQAEL	Cc1c(-c2cc(S(=O)(=O)N(C)C)ccc2)c2c(cccn2)n1CC(F)=CCN	Cc1c(-c2cc(S(=O)(=O)N(C)C)ccc2)c2c(cccn2)n1C/C(F)=C/CN	CHEMBL4596378	['CHEMBL4596378', 'SCHEMBL19255625', 'BDBM454232', 'US10717733, Compound 25', '(Z)-3-(1-(4-amino-2-fluorobut-2-en-1-yl)- 2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)- N,N-dimethylbenzenesulfonamide', 'PXS-5153A (monohydrochloride)', 'CHEMBL4581458', 'BDBM50505658', 'HY-114286A', 'MS-27879', 'CS-0106795', 'PXS-5153A monohydrochloride (2125956-82-1 free base)', 'CHEMBL4596378', 'PXS-5153A (monohydrochloride)', None]	402.152575	2.10296	positive	mcebio	pluskal_mce_1D2_E13_id
GFNJQQBUZURQMA-UHFFFAOYSA-N	GFNJQQBUZURQMA	C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1	C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1	FT827	"['FT827', '1959537-86-0', 'FT-827', 'N-[2-[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]ethenesulfonamide', 'SCHEMBL17868922', 'GFNJQQBUZURQMA-UHFFFAOYSA-N', 'AKOS040741769', 'MS-30050', 'HY-111350', 'CS-0039475', 'A902960', ""N-(4'-(4-hydroxy-4-((1-methyl-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)methyl)piperidine-1-carbonyl)-[1,1'-biphenyl]-2-yl)ethenesulfonamide"", 'N-(4\'-(4-hydroxy-4-((1-methyl-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)methyl)piperidine-1-carbonyl)-[1,1\'-biphenyl]-2-yl)ethenesulfonamide;N-(4""-(4-Hydroxy-4-((1-methyl-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)methyl)piperidine-1-carbonyl)biphenyl-2-yl)ethenesulfonamide', ""N-{4'-[4-hydroxy-4-({1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl}methyl)piperidine-1-carbonyl]-[1,1'-biphenyl]-2-yl}ethenesulfonamide"", 'FT827', 'FT827', '1959537-86-0']"	548.184189	2.00563	both	mcebio	pluskal_mce_1D2_E13_id
WPXMEOBILYVKBC-UHFFFAOYSA-N	WPXMEOBILYVKBC	O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2	O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2	BRD9539	['BRD9539', '1374601-41-8', 'BRD-9539', '2-benzamido-1-(3-phenylpropyl)-1H-1,3-benzodiazole-5-carboxylic acid', 'CHEMBL3414617', '2-(BenzoylaMino)-1-(3-phenylpropyl)-1H-benziMidazole-5-carboxylic acid', '2-Benzamido-1-(3-phenylpropyl)-1H-benzo[d]imidazole-5-carboxylic acid', 'BRD 9539', 'GTPL7375', 'SCHEMBL25302284', 'DTXSID201153999', 'BCP12053', 'ZEC60141', 'BDBM50075052', 'AKOS032944961', 'BRD-9539;BRD 9539', 'CS-5862', 'BS-15445', 'HY-15647', 'BRD9539, >=98% (HPLC)', 'D84041', 'A858142', 'J-007025', 'Q27075481', '2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid', '2-benzamido-1-(3-phenylpropyl)-1,3-benzodiazole-5-carboxylic acid', 'BRD 9539;BRD-9539', 'BRD9539', 'BRD9539', '1374601-41-8']	399.158292	3.646440000000002	both	mcebio	pluskal_mce_1D2_E13_id
ZKJAZFUFPPSFCO-UHFFFAOYSA-N	ZKJAZFUFPPSFCO	Cc1c(C2=C(NCCc3ccc(F)cc3)C(=O)N(C)C2=O)c2ccccc2[nH]1	Cc1c(C2=C(NCCc3ccc(F)cc3)C(=O)N(C)C2=O)c2ccccc2[nH]1	IM-12	['IM-12', '1129669-05-1', 'IM 12', '3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione', '3-(4-Fluorophenylethylamino)-1-methyl-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione', '3-(4-fluorophenethylamino)-1-methyl-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'CHEMBL1254896', '3-((4-Fluorophenethyl)amino)-1-methyl-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'C22H20FN3O2', 'GTPL8017', 'SCHEMBL17378682', 'DTXSID20649091', 'CHEBI:125616', 'HMS3653F15', 'BCP10769', 'EX-A2071', 'BDBM50326901', 's7566', 'AKOS026750397', 'CCG-208085', 'CS-3399', 'SB19269', 'NCGC00386352-05', 'AC-32946', 'AS-55823', 'DA-33562', 'HY-12292', 'IM-12, >=98% (HPLC)', 'SW219497-1', 'BRD-K69241845-001-01-0', 'Q27078043', '3-{[2-(4-Fluorophenyl)ethyl]amino}-1-methyl-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione', '3-{[2-(4-fluorophenyl)ethyl]amino}-1-methyl-4-(2-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione', '3-{[2-(4-FLUOROPHENYL)ETHYL]AMINO}-1-METHYL-4-(2-METHYL-1H-INDOL-3-YL)PYRROLE-2,5-DIONE', 'IM12', 'FT-0730225', 'A14196', 'IM-12', 'IM-12', '1129669-05-1']	377.153955	2.56487	both	mcebio	pluskal_mce_1D2_E13_id
WVPAABNYMHNFJG-QDVBXLKVSA-N	WVPAABNYMHNFJG	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1	CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1	Cefcapene pivoxil	['Cefcapene pivoxil', '105889-45-0', 'Cefcapene piroxil', 'cefcapene-pivoxil', '8I8MJ56XFQ', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'S-1108', 'Cefcamate pivoxil', 'Cefcamate', 'UNII-8I8MJ56XFQ', '2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-(((Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)PENT-2-ENOYL)AMINO)-3-(CARBAMOYLOXYMETHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE', 'SCHEMBL155121', 'SCHEMBL155122', 'Cefcapene; Cefcapene pivoxil free acid; S 1006; S 1006 (pharmaceutical)', 'CHEMBL2431072', 'DTXSID7049134', 'CEFCAPENE PIVOXIL [WHO-DD]', 'AKOS015841961', 'AKOS015896113', 'HY-135221A', 'CEFCAPENE PIVALOYLOXYMETHYL ESTER', 'AS-12938', 'CS-0111083', 'NS00011566', 'CEFCAPENE PIVALOYLOXYMETHYL ESTER [MI]', 'A801331', 'Q27270575', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;Cefcapene pivoxil', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-(((2Z)-2-(2-amino-4-thiazolyl)-1-oxo-2-pentenyl)amino)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-((2-(2-amino-4-thiazolyl)-1-oxo-2-pentenyl)amino)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-(6alpha,7beta(Z)))-', 'Flomox', '147816-23-7', 'Cefcapene pivoxil (hydrochloride)', 'Cefcapene pivoxil hydrochloride', '(6R,7R)-(Pivaloyloxy)methyl 7-((Z)-2-(2-aminothiazol-4-yl)pent-2-enamido)-3-((carbamoyloxy)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride', 'DTXSID7048582', '5J77167P9E', 'CEFCAPENE PIVOXIL HCL', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride', 'DTXCID3028508', 'CAS-147816-23-7', 'Flumax', 'UNII-5J77167P9E', 'NCGC00183048-01', 'NCGC00183096-01', 'Cefcamate pivoxil hydrochloride', 'CHEMBL3184257', 'Tox21_112911', 'Tox21_113259', 'MFCD00883711', 'AS-42049', 'HY-135221', 'C2623', 'CS-0109981', 'CEFCAPENE PIVOXIL HYDROCHLORIDE [WHO-DD]', 'A925072', 'J-008414', 'CEFCAPENE PIVOXIL HYDROCHLORIDE ANHYDROUS [MI]', 'Q27262399', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-(((2Z)-2-(2-amino-4-thiazolyl)-1-oxo-2-pentenyl)amino)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (6R,7R)-', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-(((AMINOCARBONYL)OXY)METHYL)-7-((2-(2-AMINO-4-THIAZOLYL)-1-OXO-2- PENTENYL)AMINO)-8-OXO-, (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER,(6R- (6-.ALPHA.,7-.BETA.(Z)))-, MONOHYDROCHLORIDE', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-((2-(2-amino-4-thiazolyl)-1-oxo-2-pentenyl)amino)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester,     monohydrochloride, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-(2-amino-4-thiazolyl)-1-oxo-2-penten-1-yl]amino]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7 R)-, hydrochloride, hydrate (1:1:1)', 'Cefcapene pivoxil', 'Cefcapene pivoxil (hydrochloride)', '147816-23-7']	567.145755	0.9226800000000016	both	mcebio	pluskal_mce_1D2_E13_id
KBMSVODXFLAQNJ-DXGHHDSJSA-N	KBMSVODXFLAQNJ	CC1=CCCC23OC2C(OC3=O)c2c(C1)occ2C	C/C1=C\CC[C@]23O[C@H]2[C@@H](OC3=O)c2c(C1)occ2C	Linderane	['Linderane', '13476-25-0', 'CHEBI:6474', 'CHEMBL1079723', 'AKOS015896801', 'C09495', 'KBMSVODXFLAQNJ-DXGHHDSJSA-N', 'ZINC00898605', 'AC-34842', 'NP-013326', 'Q27107216', '(1S,4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one', '(1S,4Z,12S,13S)-5,10-Dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one', 'Linderane', 'Linderane', '13476-25-0']	260.104859	2.4419900000000005	negative	mcebio	pluskal_mce_1D2_E13_id
JGHVXJKGYJYWOP-UHFFFAOYSA-N	JGHVXJKGYJYWOP	COc1c(S(=O)(=O)Nc2c(F)c(C#Cc3cnc(N)nc3)c(F)cc2)cc(Cl)cn1	COc1c(S(=O)(=O)Nc2c(F)c(C#Cc3cnc(N)nc3)c(F)cc2)cc(Cl)cn1	GCN2iB	['GCN2iB', '2183470-12-2', 'N-[3-[2-(2-Amino-5-pyrimidinyl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxy-3-pyridinesulfonamide', 'N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide', 'N-(3-((2-Aminopyrimidin-5-yl)ethynyl)-2,4-difluorophenyl)-5-chloro-2-methoxypyridine-3-sulfonamide', 'N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide', 'N-{3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide', 'SCHEMBL21046720', 'BDBM615001', 'GLXC-25739', 'BCP29510', 'EX-A4931', 'MFCD32015941', 's8929', 'AKOS040733237', 'MS-28211', 'US20230271939, Comp Ex 1', 'HY-112654', 'CS-0058993', 'G16658', 'EN300-22844305', 'Z3274152450', 'KA7', 'GCN2iB', 'GCN2iB', '2183470-12-2']	451.031744	1.1535399999999998	both	mcebio	pluskal_mce_1D2_E13_id
RZNUIYPHQFXBAN-XLIONFOSSA-N	RZNUIYPHQFXBAN	CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12	C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12	Evocalcet	['Evocalcet', '870964-67-3', 'Evocalcet [INN]', 'MT-4580', 'KHK-7580', 'KHK7580', 'E58MLH082P', '4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneaceticAcid', '2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid', '4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic Acid', 'Benzeneacetic acid, 4-((3S)-3-(((1R)-1-(1-naphthalenyl)ethyl)amino)-1-pyrrolidinyl)-', '2-(4-((S)-3-(((R)-1-(naphthalen-1-yl)ethyl)amino)pyrrolidin-1-yl)phenyl)acetic acid', '2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid', 'UNII-E58MLH082P', 'Evocalcet?', 'H43', 'Orkedia (TN)', 'Evocalcet (JAN/INN)', 'EVOCALCET [JAN]', 'EVOCALCET [MI]', 'EVOCALCET [WHO-DD]', 'GTPL9042', 'CHEMBL4297621', 'SCHEMBL14668291', 'KHK7580KHK7580', 'DTXSID101132784', 'VJB96467', 'AKOS040741717', 'DB12388', 'KHK7580; MT-4580', 'HY-17613', 'MS-26062', 'CS-0014698', 'NS00073438', 'D11063', 'Q27077250', '(4-((3S)-3-(((1R)-1-(1-Naphthyl)ethyl)amino)-1-pyrrolidinyl)phenyl)acetic acid', 'Evocalcet', 'Evocalcet', '870964-67-3']	374.199428	3.4779500000000025	positive	mcebio	pluskal_mce_1D2_E13_id
XQABBHBFHWHMKF-UHFFFAOYSA-N	XQABBHBFHWHMKF	CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1	CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1	ISCK03	['ISCK03', '945526-43-2', 'tert-Butylphenyl imidazolylphenyl sulfonamide', 'Stem-Cell Factor/c-Kit Inhibitor, ISCK03', 'Whiteplex-IN', 'ISCK-03', '4-tert-butyl-N-(4-imidazol-1-ylphenyl)benzenesulfonamide', 'ISCK 03', 't-Butylphenyl imidazolylphenyl sulfonamide', 't-Butylphenyl imidazolylphenyl sulfonamide [INCI]', '3028H7W568', 'Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(4-(1H-imidazol-1-yl)phenyl)-', 'N-(4-(1H-Imidazol-1-yl)phenyl)-4-(tert-butyl)benzenesulfonamide', 'UNII-3028H7W568', 'ISCK03?', 'SCF/c-Kit Signaling Inhibitor', 'SCHEMBL5318665', 'DTXSID70241524', 'Stem-Cell Factor/c-Kit Inhibitor', 'HMS3229P07', 'BCP20053', 'EX-A1323', 'VMB52643', 'MFCD12031591', 's2070', 'AKOS032946705', 'CS-6336', 'ISCK03, >=98% (HPLC), solid', 'NCGC00388394-02', 'Stem-cell factor/c-kit inhibitor,isck03', 'AC-35800', 'BS-18270', 'DB-221537', 'HY-101443', 'C77268', 'A922378', 'Q27255893', '4-t-Butylphenyl-N-(4-imidazol-1-yl-phenyl)sulfonamide', '(4-t-butylphenyl)-N-(4-imidazole-1-yl phenyl)sulfonamide', 'N-[4-(1H-imidazol-1-yl)phenyl]-4-(2-methyl-2-propanyl)benzenesulfonamide', 'ISCK 03;ISCK-03', 'ISCK03', 'ISCK03', '945526-43-2']	355.135448	3.237260000000002	both	mcebio	pluskal_mce_1D2_E14_id
CLRSLRWKONPSRQ-CPOWQTMSSA-N	CLRSLRWKONPSRQ	COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C2c1ccc(Cl)cc1	COc1c(OC(C)C)cc2c(c1)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)[C@H]2c1ccc(Cl)cc1	NVP-CGM097	['NVP-CGM097', '1313363-54-0', 'CGM097', 'CGM-097', 'CGM 097', 'NVP-CGM-097', '4UF6MSL0ZH', 'NVP-CGM097 (CGM-097)', '(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one', '(S)-1-(4-Chlorophenyl)-7-Isopropoxy-6-Methoxy-2-(4-(Methyl(((1r,4s)-4-(4-Methyl-3-Oxopiperazin-1-Yl)cyclohexyl)methyl)amino)phenyl)-1,2-Dihydroisoquinolin-3(4h)-One', '(S)-1-(4-Chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-[methyl[4-(4-methyl-3-oxopiperazin-1-yl)-trans-cyclohexylmethyl]amino]phenyl)-1,4-dihydro-2H-isoquinolin-3-one', '(1S)-1-(4-chlorophenyl)-1,4-dihydro-6-methoxy-7-(1-methylethoxy)-2-[4-[methyl[[trans-4-(4-methyl-3-oxo-1-piperazinyl)cyclohexyl]methyl]amino]phenyl]-3(2H)-isoquinolinone', '(S)-1-(4-Chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,4-dihydroisoquinolin-3(2H)-one', 'NVP CGM097', '(1S)-1-(4-CHLOROPHENYL)-1,4-DIHYDRO-6-METHOXY-7-(1-METHYLETHOXY)-2-(4-(METHYL((TRANS-4-(4-METHYL-3-OXO-1-PIPERAZINYL)CYCLOHEXYL)METHYL)AMINO)PHENYL)-3(2H)-ISOQUINOLINONE', 'CGM097 dihydrochloride', 'UNII-4UF6MSL0ZH', 'NVP-CGM097 dihydrochloride', 'CGM097CGM097', 'SCHEMBL2391192', 'SCHEMBL2391196', 'CGM 097 [WHO-DD]', 'CHEMBL3601398', 'SCHEMBL18458199', 'BDBM162123', 'BCP18308', 'EX-A1059', 'MFCD28144684', 'NSC783015', 's7875', 'AKOS030526402', 'CCG-270337', 'CS-3138', 'NSC-783015', 'CGM097 stereoisomer;(R)-Nvp-Cgm097', 'NCGC00390552-01', 'AC-32967', 'AS-75288', 'HY-15954', 'F85069', 'US9051279, 106', 'Q27454942', '(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-(methyl{[trans-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl}amino)phenyl]-7-(propan-2-yloxy)-1,4-dihydroisoquinolin-3(2H)-one', '(1S)-1-(4-chlorophenyl)-6-methoxy-2-{4-[methyl({[(1r,4r)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl})amino]phenyl}-7-(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinolin-3-one', '(S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4r)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one', '(S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4r)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one dihydrochloride', '3(2H)-ISOQUINOLINONE, 1-(4-CHLOROPHENYL)-1,4-DIHYDRO-6-METHOXY-7-(1-METHYLETHOXY)-2-(4-(METHYL((TRANS-4-(4-METHYL-3-OXO-1-PIPERAZINYL)CYCLOHEXYL)METHYL)AMINO)PHENYL)-, (1S)-', '4T4', '2070009-54-8', 'J3.509.326E', 'A16326', '1313367-56-4', 'NVP-CGM097 (sulfate)', 'CGM097Sulfate', 'CGM 097 Sulfate', 'NVP-CGM097 sulfate', '(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;sulfuric acid', 'CGM097 sulfate', 'NVP-CGM097(sulfate)', 'SCHEMBL2392169', 'SCHEMBL2392173', 'HY-15954B', 'CS-6873', 'MS-31344', 'NVP-CGM097', 'NVP-CGM097 (sulfate)', '1313367-56-4']	658.328584	4.733330000000005	positive	mcebio	pluskal_mce_1D2_E14_id
GLEVLJDDWXEYCO-AWEZNQCLSA-N	GLEVLJDDWXEYCO	Cc1c(C)c2c(CCC(C)(C(=O)O)O2)c(C)c1O	Cc1c(C)c2c(CC[C@@](C)(C(=O)O)O2)c(C)c1O	53174-06-4	['53174-06-4', '(S)-Trolox', '(S)-(-)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid', '(S)-(-)-Trolox', '(S)-6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid', '(2S)-6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid', '(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid', '(-)-6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-carboxylic acid', 'O763YB84E3', '6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-carboxylic acid, (-)-', '2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (2S)-', '2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (S)-', 'UNII-O763YB84E3', 'SCHEMBL1927837', 'CHEMBL1319514', 'GLEVLJDDWXEYCO-AWEZNQCLSA-N', '(S)-()-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid', 'MFCD00180756', 'AKOS026675667', 'HY-101445B', 'SB45262', 'SS-4864', 'NCGC00016870-01', 'CAS-53188-07-1', 'CS-0113235', 'G12455', 'Q27285438', '(S)-6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylicacid', '(s)-6-hydroxy-2,5,7,8-tetramethyl chroman-2-carboxylic acid', '(2S)-6-Hydroxy-2,5,7,8-tetramethyl-chromane-2-carboxylic acid', '(S)-(-)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid, 98%', '(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-1-BENZOPYRAN-2-CARBOXYLIC ACID', '(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid', '(S)-6-Hydroxy-2,5,7,8-tetramethylchroman-2alpha-carboxylic acid', '53174-06-4', '(S)-Trolox', '53174-06-4']	250.120509	1.3421	missing	mcebio	pluskal_mce_1D2_E14_id
UCQFCFPECQILOL-UHFFFAOYSA-N	UCQFCFPECQILOL	CCOP(=O)(O)OCC	CCOP(=O)(O)OCC	diethyl hydrogen phosphate	['diethyl hydrogen phosphate', 'Diethyl phosphate', '598-02-7', 'Diethyl acid phosphate', 'phosphoric acid, diethyl ester', 'diethyl phosphoric acid', 'Diethylphosphoric acid', 'diethoxyphosphinic acid', 'Ethyl phosphate, di-', 'Phosphoric acid diethyl ester', 'O,O-Diethyl hydrogen phosphate', 'Ethyl phosphate, (ETO)2(HO)PO', 'C4H11O4P', 'O,O-diethylphosphoric acid', 'O,O-Diethyl phosphate', 'W0QQU4CAB7', 'CHEBI:27708', 'MFCD00039889', 'NSC-97178', '52932-96-4', '53397-17-4', 'DPF', 'EINECS 209-912-5', 'NSC 97178', 'BRN 1704113', 'AI3-17002', 'di-Ethyl phosphate', 'DiethylHydrogenPhosphate', 'UNII-W0QQU4CAB7', 'SCHEMBL93056', 'diethyl hydrogen-phosphoric acid', 'CHEMBL1232324', 'DTXSID1044699', 'Diethyl phosphate (mono & di-)', 'NSC8840', 'NSC-8840', 'NSC97178', 'GEO-01049', 'NSC289195', 'NSC289395', 's3312', 'AKOS016009449', 'CS-6295', 'NSC-289195', 'NSC-289395', 'SY111669', 'DS-002571', 'ETHYL PHOSPHATE ((C2H5O)2(HO)PO)', 'HY-101417', 'NS00015148', 'C06608', 'F15034', 'EN300-1168275', 'Q26841026', 'Z1255395152', '51501-07-6', 'diethylphosphate', 'Phosphoric acid diethyl', 'FT-0632486', 'diethyl hydrogen phosphate', 'Diethyl phosphate', '598-02-7']	154.039495	1.1598	both	mcebio	pluskal_mce_1D2_E14_id
BXWWOKYIKNEEHJ-UHFFFAOYSA-N	BXWWOKYIKNEEHJ	CC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(SCC(=O)O)C(=O)c3ccccc23)cc1	CC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(SCC(=O)O)C(=O)c3ccccc23)cc1	881487-77-0	['881487-77-0', '2-[[4-[[[4-(tert-Butyl)phenyl]sulfonyl]imino]-1-oxo-1,4-dihydro-2-naphthyl]thio]acetic Acid', 'KPT-6566', 'MFCD05803546', 'AC7069', '2-[4-(4-tert-butylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid', 'SY232308', 'DB-202644', '{[(4E)-4-[(4-tert-butylbenzenesulfonyl)imino]-1-oxonaphthalen-2-yl]sulfanyl}acetic acid', '881487-77-0', 'KPT-6566', '881487-77-0']	443.086115	3.787960000000002	missing	mcebio	pluskal_mce_1D2_E14_id
NAXSRXHZFIBFMI-UHFFFAOYSA-N	NAXSRXHZFIBFMI	O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1	O=C(O)Cc1cc(OCCCN(Cc2c(Cl)c(C(F)(F)F)ccc2)CC(c2ccccc2)c2ccccc2)ccc1	405911-09-3	['405911-09-3', 'GW3965', 'GW-3965', '3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid', 'GW 3965', 'UNII-6JI5YOG7RC', '6JI5YOG7RC', 'GW-3965A', 'GW 3965A', '2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid', 'CHEMBL59030', 'CHEBI:79995', 'GSK-3965', 'Benzeneacetic acid, 3-(3-(((2-chloro-3-(trifluoromethyl)phenyl)methyl)(2,2-diphenylethyl)amino)propoxy)-', '[3-(3-{[2-Chloro-3-(Trifluoromethyl)benzyl](2,2-Diphenylethyl)amino}propoxy)phenyl]acetic Acid', '2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-di(phenyl)ethyl]amino]propoxy]phenyl]acetic acid', '3-[3-[N-(2-Chloro-3-trifluoromethylbenzyl)-(2,2-diphenylethyl)amino]propyloxy]phenylacetic acid hydrochloride', '2-[3-[3-([[2-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]METHYL](2,2-DIPHENYLETHYL)AMINO)PROPOXY]PHENYL]ACETIC ACID', '2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)propoxy]phenyl}acetic acid', '3-(3-[[2-chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)-amino]-propoxy}-phenyl acetic acid', '3-{3-[[2-chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)-amino]-propoxy}-phenyl acetic acid', 'C473027', 'GTPL2754', 'SCHEMBL2110041', 'BDBM19992', 'DTXSID60961002', 'NAXSRXHZFIBFMI-UHFFFAOYSA-M', 'BCPP000215', 'HMS3742A15', 'EX-A8133', 'AKOS015856148', 'BCP9000075', 'BCP9000751', 'CS-0842', 'DB03791', 'SB19594', 'NCGC00161825-01', 'NCGC00161825-02', 'HY-10627', 'BCP0726000166', 'NS00069683', 'G62250', 'SR-03000001343', 'SR-03000001343-1', 'BRD-K33818169-003-01-2', 'Q27077941', '(3-{3-[(2-chloro-3-trifluoromethyl-benzyl)-2,2-diphenylethyl-amino]-propoxy}-phenyl)-acetic acid', '(3-{3-[(2-Chloro-3-trifluoromethyl-benzyl)-diphenylethyl-amino]-propoxy}-phenyl)-acetic acid', '(3-{3-[{[2-Chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino]propoxy}phenyl)acetic acid', '2-(3-{3-[[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino]propoxy}-phenyl)acetic acid', '475207-20-6', '405911-17-3', 'GW3965 (hydrochloride)', 'GW3965 hydrochloride', 'GW3965 HCl', '2-(3-(3-((2-Chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)propoxy)phenyl)acetic acid hydrochloride', 'GW 3965 HYDROCHLORIDE', 'GW-3965 hydrochloride', 'MFCD08276920', '2-[3-[3-[[2-Chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid hydrochloride', '405911-17-3 (HCl)', '2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid;hydrochloride', '2-(3-(3-((2-Chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)-amino)propoxy)phenyl)acetic acid hydrochloride', 'GW3965  HCl', '2-(3-{3-[[2-Chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino]propoxy)-phenyl)acetic acid hydrochloride salt', '2-(3-{3-[[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino]propoxy}-phenyl)acetic acid hydrochloride salt', 'MLS006011227', 'SCHEMBL320637', 'CHEMBL4060455', 'DTXSID20961003', 'BCP03049', 'HY-10627A', 's2630', 'AKOS015848391', 'BCP9000752', 'CCG-264971', 'CS-0843', '3-[3-[[[2-Chloro-3-(trifluoromethyl)phenyl]methyl](2,2-diphenylethyl)amino]propoxy]benzeneacetic acid hydrochloride', 'AC-32645', 'SMR004702987', 'SY046844', 'BCP0726000251', 'FT-0730015', 'SW203823-2', 'GW3965 hydrochloride, >=98% (HPLC), powder', 'GW 3965 hydrochloride is known as a liver X receptor agonist.', '(3-{3-[(2-Chloro-3-trifluoromethyl-benzyl)-(2,2-diphenyl-ethyl)-amino]-propoxy}-phenyl)-acetic acid hydrochloride', '(3-{3-[{[2-Chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino]propoxy}phenyl)acetic acid--hydrogen chloride (1/1)', '(3-{3[(2-chloro-3-trifluoromethyl-benzyl)-diphenylethyl-amino]-propoxy}-phenyl)-acetic acid hydrochloride salt', '2-[3-[3-[[2-CHLORO-3-(TRIFLUOROMETHYL)BENZYL](2,2-DIPHENYLETHYL)AMINO]PROPOXY]PHENYL]ACETIC ACID HCL', '2-[3-[3-[N-[2-Chloro-3-(trifluoromethyl)benzyl]-N-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid hydrochloride', '3-[3-[[[2-chloro-3-(trifluoromethyl)phenyl]methyl](2,2-diphenylethyl)amino]propoxy]benzeneaceticacidhydrochloride', '3-[3-[[2-Chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino]propoxy]phenylacetic Acid Hydrochloride', 'GW-3965;3-[3-[n-(2-chloro-3-trifluoromethylbenzyl)-(2,2-diphenylethyl)amino]propvloxy]phenylacetic acid hydrochloride', '405911-09-3', 'GW3965 (hydrochloride)', '405911-17-3']	581.194456	7.353140000000007	both	mcebio	pluskal_mce_1D2_E14_id
AGYIAWHWIUZNSD-INIZCTEOSA-N	AGYIAWHWIUZNSD	Cc1nnc(CC2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)o1	Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)o1	BET-BAY 002	['BET-BAY 002', '1588521-78-1', 'BET-BAY-002', 'CHEMBL3785668', '2-[[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole', 'SCHEMBL16963184', 'BAY-356', 'AGYIAWHWIUZNSD-INIZCTEOSA-N', 'BDBM50158586', 'NSC785345', 'AKOS030526599', 'CS-3506', 'NSC-785345', 'NCGC00390670-01', 'HY-12421', 'MS-26896', 'A922367', '(-)-(4R)-6-(4-chlorophenyl)-1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine', '(4R)-6-(4-Chlorophenyl)-1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine', 'A16368', 'BET-BAY 002', 'BET-BAY 002', '1588521-78-1']	403.119988	4.173870000000004	positive	mcebio	pluskal_mce_1D2_E14_id
JFGLOZOVAGYLKU-UHFFFAOYSA-N	JFGLOZOVAGYLKU	Nc1c([N+](=O)[O-])ccc(=O)[nH]1	Nc1c([N+](=O)[O-])ccc(=O)[nH]1	211555-30-5	['211555-30-5', '6-AMINO-5-NITROPYRIDIN-2-OL', '6-Amino-5-nitropyridin-2-one', '2(1H)-Pyridinone, 6-amino-5-nitro-', '6-amino-5-nitro-1H-pyridin-2-one', '6-Amino-5-nitropyridin-2(1H)-one', 'X4VR2ETN9S', '6-Amino-5-nitro-2(1H)-pyridinone', 'UNII-X4VR2ETN9S', 'SCHEMBL1034230', 'DTXSID70457865', '6-amino-5-nitro-2(1h)-pyridone', 'AMY26977', 'CS-B0465', 'MFCD07774107', '2(1H)-Pyridinone,6-amino-5-nitro-', 'AKOS006284381', 'AKOS015961907', 'AKOS040744153', 'SB52496', 'DS-18927', 'HY-50071', 'PD100836', 'EN300-2969005', 'Q61876706', '6-Amino-5-nitropyridine-2-ol', '211555-30-5', '6-Amino-5-nitropyridin-2-one', '211555-30-5']	155.033091	0.0039700000000001	missing	mcebio	pluskal_mce_1D2_E14_id
PNFMZAHWOASGJC-UHFFFAOYSA-N	PNFMZAHWOASGJC	CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2c(C)c(Cl)ccc2)n1	CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2c(C)c(Cl)ccc2)n1	BVT-14225	['BVT-14225', '376638-65-2', '2-(2-(3-chloro-2-methylphenylsulfonamido)thiazol-4-yl)-N,N-diethylacetamide', 'CHEMBL341324', '2-(2-((3-chloro-2-methylphenyl)sulfonamido)thiazol-4-yl)-N,N-diethylacetamide', '2-[2-(3-chloro-2-methylbenzenesulfonamido)-1,3-thiazol-4-yl]-N,N-diethylacetamide', 'BVT 14225', '2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N,N-diethylacetamide', 'SCHEMBL677390', 'BCP20746', 'BQA63865', 'BVT14225', 'BDBM50117901', 'MFCD25976913', 'AKOS027252897', 'CS-6341', 'BVT 14225;BVT14225', 'AS-47019', 'HY-18055', 'F11469', 'A903161', '2-[2-(3-Chloro-2-methyl-benzenesulfonylamino)-thiazol-4-yl]-N,N-diethyl-acetamide', '2-[2-(3-Chloro-2-methyl-benzenesulfonylamino)-thiazol-4-yl]-N,N-diethyl-acetamide (BVT.14225)', 'BVT-14225', 'BVT-14225', '376638-65-2']	401.063461	2.718580000000001	both	mcebio	pluskal_mce_1D2_E14_id
GMJUPMONHWAZCP-UHFFFAOYSA-N	GMJUPMONHWAZCP	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1	330786-25-9	['330786-25-9', 'PCI 29732', 'PCI-29732', '1-Cyclopentyl-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'CHEMBL2057912', '1-cyclopentyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine', '4-amino-1-cyclopentyl-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidine', 'SCHEMBL6431516', 'C22H21N5O', 'CHEBI:188887', 'GMJUPMONHWAZCP-UHFFFAOYSA-N', 'BCP30138', 'EX-A1822', 'PCI29732', 'BDBM50388180', 's6725', 'AKOS025142038', 'AC-32586', 'AS-56056', 'HY-18010', 'PCI 29732; PCI29732', 'DB-093018', 'A924331', '330786-25-9', 'PCI 29732', '330786-25-9']	371.17461	2.8690300000000013	positive	mcebio	pluskal_mce_1D2_E14_id
WZRCQWQRFZITDX-UHFFFAOYSA-N	WZRCQWQRFZITDX	Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1	Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1	Higenamine	['Higenamine', '5843-65-2', 'Demethyl-Coclaurine', 'Norcoclaurine', '(+-)-Norcoclaurine', '(+-)-Demethylcoclaurine', 'DL-DEMETHYLCOCLAURINE', '(+-)-O-Demethylcoclaurine', '1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol', '(+/-)-Higenamine - synthetic', '(R,S)-Norcoclaurine', 'CHEBI:18418', '6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline', '1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol', 'TBV5O16GAP', '(RS)-norcoclaurine', '6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline', 'UNII-TBV5O16GAP', '(R)-Higenamine', 'Coclaurine, O-demethyl-, (+-)-', '6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, (+-)-', 'HIGENAMINE [WHO-DD]', 'CHEMBL19344', 'SCHEMBL636788', 'Norcoclaurine;Demethyl-Coclaurine', 'DTXSID70973974', '(+/-)-DEMETHYLCOCLAURINE', 'WZRCQWQRFZITDX-UHFFFAOYSA-N', 'AMY36791', 'HY-N2037', 'BDBM50594953', 's3294', 'AKOS023077522', 'DB12779', 'FS-8108', 'NCGC00408795-01', 'AC-26394', 'XH164059', 'CS-0018527', 'C06346', 'EN300-822192', 'Q5754240', '1,2,3,4-tetrahydro-1-(4-hydroxybenzyl)isoquinoline-6,7-diol', '1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol #', 'Isoquinolin-6,7-diol, 1,2,3,4-tetrahydro-1-[4-hydroxybenzyl]-', '(+-)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol', '6,7-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-((4-HYDROXYPHENYL)METHYL)-', 'MFCD01736979', 'DB-072479', '11041-94-4', 'Higenamine (hydrochloride)', 'Higenamine hydrochloride', 'Higenamine HCl', 'Demethyl', '6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride', '(+-)-Demethylcoclaurine hydrochloride', 'MFCD01717353', 'PQ432PID6E', '1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride', '11041-94-4 (HCl)', 'Demethylcoclaurine hydrochloride', '1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride', '6,7-Dihydroxy-1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline HCl', '6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride (1:1)', 'UNII-PQ432PID6E', 'norcoclaurine HCl', '6,7-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-((4-HYDROXYPHENYL)METHYL)-, HYDROCHLORIDE (1:1)', 'Demethylcoclaurine HCl', 'Higenamine?Hydrochloride', '(+-)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol hydrochloride', '6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, hydrochloride, (+-)-', 'HY-N2037A', 'DTXSID10911673', '(+/-)-Higenamine HCl - natural', 'BCP07397', '(+/-)-Higenamine HCl - synthetic', 's3960', 'AKOS025287070', 'CCG-267555', '_x000D_67-Dihydroxy-1-(4-Hydroxybenzyl)-1234-tetrahydroisoquinoline Hydrochloride', '1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol hydrochloride', '1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol hydro chloride (1:1)', '1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride', 'AC-26395', 'AS-10415', 'SY029900', 'XH163199', 'DB-059995', 'CS-0016803', 'FT-0696741', '(+/-)-DEMETHYLCOCLAURINE HYDROCHLORIDE', 'EN300-822191', 'DEMETHYLCOCLAURINE HYDROCHLORIDE, (+/-)-', 'J-503750', 'Q27286703', 'Z2940609369', '1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol hydrochloride', '1-[(4-Hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol--hydrogen chloride (1/1)', '6,7-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-((4-HYDROXYPHENYL)METHYL)-, HYDROCHLORIDE, (+/-)-', 'Norcoclaurine (hydrochloride)', 'Higenamine', 'Higenamine (hydrochloride)', '11041-94-4']	271.120843	0.6815399999999998	positive	mcebio	pluskal_mce_1D2_E15_id
VOCGSQHKPZSIKB-FQEVSTJZSA-N	VOCGSQHKPZSIKB	COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2	COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2	Bavachinin	"['Bavachinin', '19879-30-2', 'Bavachinin A', '7-O-Methylbavachin', 'VL3EV483SZ', 'UNII-VL3EV483SZ', 'BRN 3629340', ""4'-Hydroxy-7-methoxy-6-(3-methyl-2-butenyl)flavanone"", '4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)-', '5-18-04-00132 (Beilstein Handbook Reference)', '(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one', '(S)-2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-one', '(2S)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-7-METHOXY-6-(3-METHYL-2-BUTEN-1-YL)-4H-1-BENZOPYRAN-4-ONE', ""Flavanone, 4'-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-"", '4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-butenyl)-, (S)-', 'MFCD06858307', 'SCHEMBL4220751', 'CHEMBL1551302', 'CHEBI:184255', 'EX-A3649', 'HY-N0234', 'BDBM50084040', 's3878', 'AKOS032962310', 'Bavachinin, >=95% (LC/MS-ELSD)', 'CCG-208380', 'CS-3751', ""4'-Hydroxy-7-methoxy-6-prenylflavanone"", 'NCGC00163517-01', 'AC-31454', 'BS-15784', 'NS00097154', 'SR-05000002282', 'SR-05000002282-2', 'Z2037316850', '(2S)-2-(4-HYDROXYPHENYL)-7-METHOXY-6-(3-METHYLBUT-2-EN-1-YL)-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE', '7-O-Methylbavachin; Bavachinin A', 'Bavachinin', 'Bavachinin', '19879-30-2']"	338.151809	3.0646400000000016	both	mcebio	pluskal_mce_1D2_E15_id
ZENOXNGFMSCLLL-UHFFFAOYSA-N	ZENOXNGFMSCLLL	COc1c(O)ccc(CO)c1	COc1c(O)ccc(CO)c1	Vanillyl alcohol	['Vanillyl alcohol', '498-00-0', '4-Hydroxy-3-methoxybenzyl alcohol', '4-(Hydroxymethyl)-2-methoxyphenol', 'Vanillic alcohol', 'Vanillin alcohol', '4-Hydroxy-3-methoxybenzenemethanol', '4-hydroxy-3-methoxybenzylalcohol', 'Benzenemethanol, 4-hydroxy-3-methoxy-', 'vanillol', 'FEMA No. 3737', '4-Hydroxy-3-methoxyphenylmethanol', '3-Methoxy-4-hydroxybenzyl alcohol', '4-Hydroxy-3-methoxy-benzenemethanol', '4-Hydroxy-3-methoxyphenyl methanol', 'NSC 3993', 'NSC-3993', 'V 0018 (alcohol)', 'MFCD00004659', 'X7EA1JUA6M', '4-HYDROXY-3-METHOXY-BENZYL ALCOHOL', 'V0018', 'V-0018', 'vanillylalcohol', 'UNII-X7EA1JUA6M', '4-(hydroxymethyl)-2-methoxy-phenol', 'EINECS 207-852-4', 'VANILLYL-ALCOHOL', 'AI3-24186', 'bmse000444', 'bmse010010', 'Oprea1_448599', 'SCHEMBL62348', '4-hydroxymethyl-2-methoxyphenol', 'a,4-Dihydroxy-3-methoxytoluene', 'VANILLYL ALCOHOL [FHFI]', '4-HYDROXY-3-METHOXYBENZYLALCOHOL(VANILLICALCOHOL)', 'CHEMBL4297450', 'CHEBI:18353', 'FEMA 3737', 'DTXSID20198074', 'NSC3993', 'Vanillyl alcohol, >=98%, FG', '4-hidroxy-3-methoxybenzyl alcohol', '4-Hydroxy-3-methyl benzyl alcohol', '4-Hydroxy-3-methyoxybenzyl Alcohol', 'HY-N2067', 'BBL008880', 's3859', 'STK801276', 'Vanillyl alcohol, analytical standard', '4-(Hydroxymethyl)-2-methoxyphenol #', 'AKOS000121367', 'CCG-266245', 'DB12087', 'DS-9418', '4-Hydroxy-3-methoxybenzenemethanol, 9CI', '4-Hydroxy-3-methoxybenzyl alcohol, 98%', 'AC-11229', 'AC-34892', 'SY013849', 'DB-003487', 'CS-0018572', 'NS00018669', 'EN300-16637', 'C06317', 'D71248', 'V 0018', 'A827855', '4-(hydroxymethyl)-2-methoxy-phenol;Vanillyl Alcohol', 'Q2510417', 'W-106004', 'Z56347244', 'F0001-1299', '2-Pyridinecarboxylicacid, 6-amino-3-bromo-, methyl ester', 'FT-0688190', 'p-(Hydroxymethyl)guaiacol', 'Vanillyl alcohol', 'Vanillyl alcohol', '498-00-0']	154.062994	-0.08643	missing	mcebio	pluskal_mce_1D2_E15_id
PEUUVVGQIVMSAW-RZTYQLBFSA-N	PEUUVVGQIVMSAW	COc1c(OC)cc(C2OCC3C(c4cc(OC)c(OC)cc4)OCC23)cc1	COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)cc2)cc1	Pinoresinol dimethyl ether	['Pinoresinol dimethyl ether', '(+)-Eudesmin', '29106-36-3', 'Eudesmin', '(+)-pinoresinol dimethyl ether', 'CHEBI:23', 'Pinoresinol, O,O-dimethyl-', '3TPV0HJ9B0', '(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan', '526-06-7', '(1S,3aR,4S,6aR)-1,4-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan', 'AC1L2JAN', 'AC1Q70YM', 'NSC 35476', 'UNII-3TPV0HJ9B0', 'SureCN12427086', '1,4-BIS(3,4-DIMETHOXYPHENYL)-HEXAHYDROFURO[3,4-C]FURAN', 'CHEMBL519099', 'SCHEMBL12427086', 'DTXSID50951699', 'HY-N2180', 's9436', 'AKOS002141813', 'CCG-268481', 'MS-26384', '1ST179486', 'CS-0019488', 'Q27105196', '(1S,3alphaR,4S,6alphaR)-1,4-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-C)furan', '(1S,3.ALPHA.R,4S,6.ALPHA.R)-1,4-BIS(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN', '1H,3H-Furo(3,4-c)furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-, (1R-(1alpha,3aalpha,4alpha,6aalpha))-', 'MFCD09992396', '4-(1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-ylcarbonyl)-4H-1,4-benzothiazine 1,1-dioxide', 'Pinoresinol dimethyl ether', 'Pinoresinol dimethyl ether', '29106-36-3']	386.172939	1.83714	missing	mcebio	pluskal_mce_1D2_E15_id
QJKMIJNRNRLQSS-WEVVVXLNSA-N	QJKMIJNRNRLQSS	COc1c(C=CC(=O)c2ccc(O)cc2)ccc(O)c1	COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1	Echinatin	"['Echinatin', '34221-41-5', 'Retrochalcone', ""4,4'-DIHYDROXY-2-METHOXYCHALCONE"", '3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one', '(E)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one', 'CHEMBL141530', '3816S4UA9R', '2-Propen-1-one, 3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (2E)-', '(E)-3-(4-Hydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone', 'Echinantin', 'UNII-3816S4UA9R', 'SCHEMBL618086', ""4'-Dihydroxy-2-methoxychalcone"", ""4',4-dihydroxy-2-methoxychalcone"", 'DTXSID301019928', 'HY-N0269', 'BDBM50068267', 'LMPK12120431', 'MFCD00075719', 's9437', 'AKOS016010242', 'CCG-267154', 'AC-34080', 'AS-77068', '1ST174300', 'CS-0008288', 'A875066', 'Q27256724', '(E)-3-(4-hydroxy-2-methoxy-phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one', 'A14853', 'Echinatin', 'Echinatin', '34221-41-5']"	270.089209	1.5058499999999997	both	mcebio	pluskal_mce_1D2_E15_id
GCUCIFQCGJIRNT-UHFFFAOYSA-N	GCUCIFQCGJIRNT	O=C(O)CN1C(=O)c2c3c(cccc3ccc2)C1=O	O=C(O)CN1C(=O)c2c3c(cccc3ccc2)C1=O	alrestatin	['alrestatin', '51411-04-2', 'Alrestatin [INN]', '2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid', 'Alrestatin free acid', '(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid', '2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid', 'AY-22284', '1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-acetic acid', 'Spectrum_001449', 'Tocris-0485', 'Alrestatine', 'NSC-299132', 'CHEMBL63055', '515DHK15LG', '(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid', 'DTXSID7045655', '51411-04-2 (free acid)', '1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-acetate', 'AY 22284', 'NSC299132', 'NCGC00024613-01', '1,3-dioxo-1H-benz[de]isoquinoline-2(3H)-acetic acid', 'DTXCID5025655', 'Alrestatino', 'Alrestatinum', 'Alrestatine [INN-French]', 'Alrestatinum [INN-Latin]', 'Alrestatino [INN-Spanish]', 'CAS-51411-04-2', 'SR-01000597621', 'NSC 299132', 'BRN 0244370', 'UNII-515DHK15LG', '2-[1,3-DIOXO-1H-BENZO[DE]ISOQUINOLIN-2(3H)-YL]ACETIC ACID', '2,3-Dihydro-1,3-dioxo-1H-benz(de)isochiolin-2-essigsaeure', 'SpecPlus_000666', 'Spectrum3_001880', 'Spectrum4_000089', 'Spectrum5_001248', 'ALRESTATIN [WHO-DD]', 'BSPBio_001144', 'BSPBio_003360', 'CBDivE_001884', 'CBDivE_003810', 'CBDivE_004382', 'KBioGR_000358', 'KBioGR_000484', 'KBioSS_000484', 'KBioSS_001929', '4-21-00-05562 (Beilstein Handbook Reference)', 'DivK1c_006762', 'SCHEMBL450743', 'BDBM16415', 'KBio1_001706', 'KBio2_000484', 'KBio2_001929', 'KBio2_003052', 'KBio2_004497', 'KBio2_005620', 'KBio2_007065', 'KBio3_000887', 'KBio3_000888', 'KBio3_002862', '1H-Benz(de)isoquinoline-2(3H)-acetic acid, 1,3-dioxo-', 'GCUCIFQCGJIRNT-UHFFFAOYSA-N', 'Bio2_000412', 'Bio2_000892', 'HMS1362J05', 'HMS1792J05', 'HMS1990J05', 'HMS2092B18', 'HMS3266E14', 'HMS3403J05', 'HMS3411O19', 'HMS3675O19', 'HMS3866E03', 'Pharmakon1600-01502053', 'BCA41104', 'BCP28030', 'EX-A2966', 'HY-B1202', 'Tox21_110913', 'MFCD00181399', 'NSC758180', 's5803', 'AKOS000143709', 'Tox21_110913_1', 'CCG-109865', 'CS-4830', 'DB02020', 'NSC-758180', 'IDI1_002167', 'NCGC00024613-02', 'NCGC00024613-03', 'NCGC00024613-04', 'NCGC00024613-06', 'AC-13697', 'AC-35588', 'BS-16959', 'SBI-0051717.P003', 'FT-0630645', 'NS00069482', 'D81785', 'EN300-235766', 'AB00052267-02', 'AB00052267_03', 'A913189', 'Q4735714', 'SR-01000597621-1', 'SR-01000597621-2', 'BRD-K35498378-001-03-8', 'BRD-K35498378-001-05-3', 'Z56756231', '1,3-Dioxo-1H-benz[d,e]isoquinoline-2(3H)-acetic acid', 'AY-22284 pound>> AY22284 pound>> AY 22284', 'F0863-0248', '1H-BENZ(DE)ISOQUINOLINE-2(3H)ACETIC ACID, 1,3-DIOXO-', '2-{2,4-dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl}acetic acid', '2-{2,4-dioxo-3-azatricyclo[7.3.1.0;{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}acetic acid', '2-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}acetic acid', 'STK395007', 'DB-051958', 'alrestatin', 'Alrestatin', '51411-04-2']	255.053158	0.9825600000000004	missing	mcebio	pluskal_mce_1D2_E15_id
IHLAQQPQKRMGSS-UHFFFAOYSA-N	IHLAQQPQKRMGSS	NC(=O)CN1CC(O)CC1=O	NC(=O)CN1CC(O)CC1=O	oxiracetam	['oxiracetam', '62613-82-5', '4-Hydroxy-2-oxopyrrolidine-N-acetamide', '2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide', 'ISF 2522', '1-Pyrrolidineacetamide, 4-hydroxy-2-oxo-', '4-Hydroxy-2-oxo-1-pyrrolidineacetamide', 'CGP 21690E', 'ISF-2522', 'CT-848', 'CGP-21690E', 'Oxiracetam(Random Configuration)', 'GNF-PF-1005', 'Hydroxypiracetam', 'DTXSID9045180', 'Neuromet', 'Oxiracetam (INN)', 'MFCD00242951', 'P7U817352G', 'NCGC00015768-02', 'Neuractiv', 'OXIRACETAM [INN]', '4-Hydroxypiracetam', '(+-)-Oxiracetam', '2-(4-HYDROXY-2-OXO-1-PYRROLIDINYL)ACETAMIDE', 'Oxiracetamum', 'Oxiracetamum [INN-Latin]', 'CCRIS 4221', 'Oxiracetam [INN:BAN]', 'BRN 1529719', 'oxiractam', 'Oriest', 'UNII-P7U817352G', '(+-)-4-Hydroxy-2-oxo-1-pyrrolidineacetamide', '1-Pyrrolidineacetamide, 4-hydroxy-2-oxo-, (+-)-', 'OXIRACETAM [MI]', 'OXIRACETAM [JAN]', 'OXIRACETAM [MART.]', 'OXIRACETAM [WHO-DD]', 'Lopac0_000933', 'CHEMBL36633', 'SCHEMBL526050', 'DTXCID7025180', 'AMY5769', 'CHEBI:134788', 'IHLAQQPQKRMGSS-UHFFFAOYSA-N', 'HMS3262L08', 'HMS3652J06', 'HMS3885B17', 'BCP06209', 'BCP31146', 'HY-B1715', 'Tox21_110218', 'Tox21_500933', 'AC-670', 'CS3412', 's4270', 'AKOS013252523', 'AB05478', 'CCG-205014', 'CS-8012', 'DB13601', 'LP00933', 'SDCCGSBI-0050907.P002', '4-hydroxypyrrolidin-2-on-1-yl acetamide', 'NCGC00015768-03', 'NCGC00015768-04', 'NCGC00015768-07', 'NCGC00094242-01', 'NCGC00094242-02', 'NCGC00261618-01', '4-hydroxy-2-oxopyrrolidin-1-yl-acetamide', 'AS-11801', '4-HYDROXY-2-OXO-PYRROLIDINACETAMIDE', 'CAS-62613-82-5', 'DB-054213', 'EU-0100933', 'NS00122220', 'O0398', 'SW220157-1', '2-(4-hydroxypyrrolidin-2-on-1-yl) acetamide', 'EN300-75437', 'A21970', 'D07346', 'O 3011', 'A861378', 'Q415099', 'SR-01000076046', 'Q-201526', 'SR-01000076046-1', 'R-Oxiracetam; (R)-ISF-2522;(R)-(+)-Oxiracetam', 'Z1178486698', 'ISF2522', 'ACT04730', '4- Hydroxy-2-oxopyrrolidine-N-acetamide', 'FT-0630731', 'FT-0673341', 'FT-0673343', 'oxiracetam', 'Oxiracetam', '62613-82-5']	158.069142	-1.9351	positive	mcebio	pluskal_mce_1D2_E15_id
SKZKKFZAGNVIMN-UHFFFAOYSA-N	SKZKKFZAGNVIMN	NC(=O)c1ccccc1O	NC(=O)c1ccccc1O	salicylamide	['salicylamide', '2-Hydroxybenzamide', '65-45-2', 'o-Hydroxybenzamide', '2-Carbamoylphenol', 'Salicylic acid amide', 'Benzamide, 2-hydroxy-', 'Salamide', 'Urtosal', '2-Carboxamidophenol', 'Algiamida', 'Amidosal', 'Dolomide', 'Dropsprin', 'Eggosalil', 'Flarpirina', 'Liquiprin', 'Morsarinas', 'Panithal', 'Raspberin', 'Saliamid', 'Saliamin', 'Salizell', 'Serramida', 'Algamon', 'Allevin', 'Anamid', 'Andasol', 'Novecyl', 'Oramid', 'Salicim', 'Salipur', 'Salrin', 'Salymid', 'Acket', 'Afko-Sal', 'Amid-Sal', 'Cetamide', 'Benzamide, o-hydroxy-', 'Salicilamida', 'Salicilamide', 'Salicylamidum', 'Amid kyseliny salicylove', 'NSC 3115', 'OHB', 'MFCD00007978', 'Salicylamid', 'CCRIS 6045', 'HSDB 227', 'Cidal', 'Samid', 'H.P. 34', 'SR 4326', 'Benzoic acid, 2-hydroxy-, amide', 'UNII-EM8BM710ZC', 'NSC-3115', 'EINECS 200-609-3', 'EM8BM710ZC', '2-Hydroxy-benzamide', 'BRN 0742439', 'DTXSID3021726', 'CHEBI:32114', 'AI3-03454', 'CHEMBL27577', 'MLS000069486', 'DTXCID501726', 'EC 200-609-3', '4-10-00-00169 (Beilstein Handbook Reference)', 'NCGC00091414-02', 'SMR000046394', 'Salicylamide 100 microg/mL in Acetonitrile', 'SALICYLAMIDE (MART.)', 'SALICYLAMIDE [MART.]', 'Salizell (VAN)', 'Benesal (VAN)', 'SALICYLAMIDE (USP-RS)', 'SALICYLAMIDE [USP-RS]', 'Salicilamide [DCIT]', 'Salicilamide [Italian]', 'SALICYLAMIDE (USP MONOGRAPH)', 'SALICYLAMIDE [USP MONOGRAPH]', 'Salicylamidum [INN-Latin]', 'CAS-65-45-2', 'Salicilamida [INN-Spanish]', 'Amid kyseliny salicylove [Czech]', 'hydroxy benzamide', 'Saliclamide,(S)', 'dihydroxybenzalamine', '2-oxidanylbenzamide', 'Salicylamide [USP:INN:BAN:JAN]', 'Salicylamide (TN)', 'Salicylamide, 99%', 'Spectrum_000946', 'Opera_ID_1684', 'Spectrum2_001312', 'Spectrum3_000564', 'Spectrum4_000499', 'Spectrum5_001032', 'SALICYLAMIDE [MI]', 'WLN: ZVR BQ', 'SALICYLAMIDE [INN]', 'SALICYLAMIDE [JAN]', 'SALICYLAMIDE [HSDB]', 'SALICYLAMIDE [INCI]', 'NCIOpen2_001127', 'SALICYLAMIDE [VANDF]', 'Oprea1_069894', 'SCHEMBL21646', 'BSPBio_001948', 'KBioGR_001017', 'KBioSS_001426', 'DivK1c_000858', 'SALICYLAMIDE [WHO-DD]', 'SPECTRUM1500532', 'Salicylamide (JAN/USP/INN)', 'SPBio_001403', 'HMS502K20', 'KBio1_000858', 'KBio2_001426', 'KBio2_003994', 'KBio2_006562', 'KBio3_001448', 'N02BA05', 'NSC3115', 'NINDS_000858', 'HMS1920P14', 'HMS2092G15', 'HMS2232E07', 'Pharmakon1600-01500532', 'component of Tolagesic (Salt/Mix)', 'HY-B0811', 'Tox21_111129', 'Tox21_201944', 'Tox21_302801', 'BDBM50056900', 'CCG-39250', 'NSC757318', 's6404', 'AKOS000120983', 'Tox21_111129_1', 'CS-7630', 'DB08797', 'NSC-757318', 'IDI1_000858', 'NCGC00091414-01', 'NCGC00091414-03', 'NCGC00091414-04', 'NCGC00091414-05', 'NCGC00091414-07', 'NCGC00256376-01', 'NCGC00259493-01', 'DS-16216', 'Salicylamide, puriss., >=99.0% (T)', 'SY009157', 'SBI-0051509.P003', 'EU-0000058', 'NS00006293', 'S0006', 'EN300-18542', 'SALICYLAMIDE, 2-HYDROXYBENZOICACIDAMIDE', 'D01811', 'F85552', 'AB00052089_12', 'A835120', 'AH-034/32461056', 'SR-01000721923', 'BENZOIC ACID,2-HYDROXY,AMIDE   SALICYLAMIDE', 'J-509663', 'Q2496906', 'SR-01000721923-2', 'BRD-K81130846-001-02-6', 'BRD-K81130846-001-12-5', 'Z68590124', 'Salicylamide, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10', 'Salicylamide, Pharmaceutical Secondary Standard; Certified Reference Material', 'BBL016007', 'STK301812', 'FT-0659360', 'salicylamide', 'Salicylamide', '65-45-2']	137.047678	-0.0260199999999997	missing	mcebio	pluskal_mce_1D2_E15_id
NHJSWORVNIOXIT-UHFFFAOYSA-N	NHJSWORVNIOXIT	COc1cc(-c2c(NC(=O)NC(C)(C)C)nc3nc(N)ncc3c2)cc(OC)c1	COc1cc(-c2c(NC(=O)NC(C)(C)C)nc3nc(N)ncc3c2)cc(OC)c1	192705-79-6	"['192705-79-6', 'PD-166866', 'PD166866', 'PD 166866', '1-[2-amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea', '1-(2-Amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)-3-(tert-butyl)urea', ""Urea, N-[2-amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N'-(1,1-dimethylethyl)-"", 'CHEMBL299763', 'NA856793UT', '1-(2-Amino-6-(3,5-dimethoxyphenyl)-pyrido(2,3-d)pyrimidin-7-yl)-3-tert-butyl urea', '1-[2-Amino-6-(3,5-dimethoxyphenyl)-pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butyl urea', ""Urea, N-(2-amino-6-(3,5-dimethoxyphenyl)pyrido(2,3-d)pyrimidin-7-yl)-N'-(1,1-dimethylethyl)-"", '1-(2-amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)-3-(tert-butyl)urea.', 'UNII-NA856793UT', '6-arylpyrido[2,3-d]pyrimidine deriv. 25', 'PFE-PKIS 3', ""Urea,N-[2-amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N'-(1,1-dimethylethyl)-"", 'FGF Receptor Tyrosine Kinase', 'BDBM3443', 'SCHEMBL1248489', 'DTXSID20416144', 'CHEBI:156259', 'HMS3263L17', 'BCP20054', 'EX-A1324', 'Tox21_501178', 'MFCD12922514', 'PDSP1_000683', 'PDSP2_000673', 's8493', 'AKOS025286334', 'CCG-222482', 'CS-6407', 'FGF Receptor Tyrosine Kinase Inhibitor', '1-(2-amino-6-(3,5-dimethoxy-phenyl)-pyrido(2,3-d)pyrimidin-7-yl)-3-tert-butyl-urea', 'NCGC00261863-01', 'AC-35802', 'AS-74459', 'HY-101296', 'PD166866?', 'C73670', 'PD-166866, >=98% (HPLC)', 'A912621', 'PD-166866 (PD166866)', 'J-012463', 'Q27284760', 'FGF Receptor Tyrosine Kinase Inhibitor - CAS 192705-79-6', ""N-[2-amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N'-(1,1-dimethylethyl)-urea"", 'FT-0673538', '192705-79-6', 'PD-166866', '192705-79-6']"	396.190989	0.7167200000000015	positive	mcebio	pluskal_mce_1D2_E15_id
ZRLJEHIUGYTTSZ-UHFFFAOYSA-N	ZRLJEHIUGYTTSZ	O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O	O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O	1021497-97-1	['1021497-97-1', 'KR-33494', 'KR-33493', 'UNII-NCH0QD81ZR', 'NCH0QD81ZR', '4-(2-(4-Bromophenylthio)acetamido)-1-phenethyl-1H-pyrazole-3-carboxylic acid', '1H-Pyrazole-3-carboxylic acid, 4-((2-((4-bromophenyl)thio)acetyl)amino)-1-(2-phenylethyl)-', '4-((2-(4-Bromophenylsulfanyl)acetyl)amino)-1-phenethyl-1H-pyrazole-3-carboxylic acid', '4-[[2-[(4-Bromophenyl)thio]acetyl]amino]-1-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid', 'SCHEMBL1875570', 'CHEMBL3758483', 'ZRLJEHIUGYTTSZ-UHFFFAOYSA-N', 'BCP19823', 'EX-A1269', 'AKOS032960445', 'CS-6263', 'AC-35452', 'KR 33494', 'MS-28431', 'HY-100755', 'F85518', '4-(2-((4-bromophenyl)thio)acetamido)-1-phenethyl-1H-pyrazole-3-carboxylic acid', '4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid', '4-[2-(4-bromo-phenylsulfanyl)-acetylamino]-1-phenethyl-1H-pyrazole-3-carboxylic acid', '4-{2-[(4-bromophenyl)sulfanyl]acetamido}-1-(2-phenylethyl)pyrazole-3-carboxylic acid', 'KM-819', '1021497-97-1', 'KR-33493', '1021497-97-1']	459.025225	3.719260000000001	both	mcebio	pluskal_mce_1D2_E15_id
SCKBPXUWGMKLDM-UHFFFAOYSA-N	SCKBPXUWGMKLDM	NCCNC(=O)c1c(-c2cc(F)ccc2)scn1	NCCNC(=O)c1c(-c2cc(F)ccc2)scn1	127500-84-9	['127500-84-9', 'N-(2-Aminoethyl)-5-(3-fluorophenyl)thiazole-4-carboxamide', 'Ro 41-1049', 'Ro-41-1049', '4-Thiazolecarboxamide, N-(2-aminoethyl)-5-(3-fluorophenyl)-', 'N-(2-Aminoethyl)-5-(3-fluorophenyl)-4-thiazolecarboxamide', 'n-(2-aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide', '40Y4916ZJ4', 'UNII-40Y4916ZJ4', 'NCGC00015880-01', 'Lopac-R-107', 'Lopac0_001113', 'SCHEMBL6866198', 'CHEMBL1488153', 'DTXSID10155590', 'AKOS016007486', 'CCG-205189', 'SDCCGSBI-0051082.P002', 'NCGC00015880-02', 'NCGC00015880-03', 'NCGC00162345-01', 'DB-352217', 'RO41-1049', 'RO 41-1049 HCL  MAO-A INHIBITOR', 'Q27258360', 'N-(2-aminoethyl)-5-(m-fluorophenyl)-4-thiazole carboxamide', '127917-66-2', 'Ro 41-1049 (hydrochloride)', 'Ro 41-1049 hydrochloride', 'RO-41-1049 hydrochloride', 'N-(2-Aminoethyl)-5-(3-fluorophenyl)-4-thiazolecarboxamide hydrochloride', '4-Thiazolecarboxamide, N-(2-aminoethyl)-5-(3-fluorophenyl)-, hydrochloride (1:1)', '19Z49HUF4G', 'N-(2-aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride', 'UNII-19Z49HUF4G', 'Ro41-1049hydrochloride', 'MLS000860021', 'SCHEMBL1665880', 'CHEMBL1256290', 'RO41-1049 HCl', 'CFA91766', 'EX-A2359', 'CS-5591', 'HY-100027A', 'LP01113', 'Ro-411049', 'NCGC00094383-01', 'MS-24350', 'SMR000326879', 'EU-0101113', 'F85388', 'A921450', 'SR-01000075635', 'J-005497', 'SR-01000075635-2', 'Q27252138', 'N-(2-aminoethyl)-5-(3-fluorophenyl)thiazole-4-carboxamide hydrochloride', 'N-(2-aminoethyl)-5-(m-fluorophenyl)-4-thiazole carboxamide hydrochloride', 'N-(2-Aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide,hydrochloride', '127500-84-9', 'Ro 41-1049 (hydrochloride)', '127917-66-2']	265.068511	1.20297	positive	mcebio	pluskal_mce_1D2_E16_id
FQWDVNSBYDXPIO-CQSZACIVSA-N	FQWDVNSBYDXPIO	COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNCC1C)n(C)c(=O)n2C	COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C	GSK6853	['GSK6853', '1910124-24-1', 'GSK 6853', '(R)-N-(1,3-dimethyl-6-(2-methylpiperazin-1-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-methoxybenzamide', 'CHEMBL3828191', 'GSK-6853', 'N-[1,3-Dimethyl-6-[(2r)-2-Methylpiperazin-1-Yl]-2-Oxidanylidene-Benzimidazol-5-Yl]-2-Methoxy-Benzamide', 'SCHEMBL25445876', 'BCP18335', 'EX-A1080', 'BDBM50189403', 'MFCD30489734', 's8265', 'AKOS032944954', 'CCG-268758', 'CS-5847', 'N-[1,3-Dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxobenzimidazol-5-yl]-2-methoxybenzamide', 'AC-36055', 'BG166666', 'BP-25354', 'BS-16390', 'N-[2,3-dihydro-1,3-dimethyl-6-[(2R)-2-methyl-1-piperazinyl]-2-oxo-1H-benzimidazol-5-yl]-2-methoxybenzamide', 'GSK6853, >=98% (HPLC)', 'HY-100220', 'A901769', 'Q27462469', 'LF1', 'N-{1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxo-1,3-benzodiazol-5-yl}-2-methoxybenzamide', 'A16330', 'GSK6853', 'GSK6853', '1910124-24-1']	409.21139	1.1291300000000004	positive	mcebio	pluskal_mce_1D2_E16_id
GQBRZBHEPUQRPL-LJQANCHMSA-N	GQBRZBHEPUQRPL	Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1	Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1	BMS-986020	"['BMS-986020', '1257213-50-5', 'AP-3152 free acid', ""Cyclopropanecarboxylic acid, 1-[4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl][1,1'-biphenyl]-4-yl]-"", ""(R)-1-(4'-(3-Methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)cyclopropane-1-carboxylic acid"", '38CTP01B4L', ""1-(4'-(3-Methyl-4-(((((R)-1-phenylethyl)oxy)carbonyl)amino)isoxazol-5-yl)biphenyl-4-yl)cyclopropanecarboxylic acid"", '1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid', ""1-{4'-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl]-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid"", ""Cyclopropanecarboxylic acid, 1-(4'-(3-methyl-4-((((1R)-1-phenylethoxy)carbonyl)amino)-5-isoxazolyl)(1,1'-biphenyl)-4-yl)-"", 'GQBRZBHEPUQRPL-LJQANCHMSA-N', 'BMS 986020', 'UNII-38CTP01B4L', 'SCHEMBL344742', 'GTPL9498', 'CHEMBL4297270', 'EX-A866', 'BCP19107', 'BDBM50581550', 'MFCD30489743', 's3572', 'AKOS030631907', 'CS-5844', 'DB14948', 'BMS-?986020', 'AC-36136', 'AS-35060', 'BB165375', 'HY-100619', 'EN300-266226', 'A858125', 'J-690107', 'BMS 986020;BMS986020; AP-3152 free acid; AM152; AM 152; AM-152', ""(R)-1-(4'-(3-Methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5yl)-[1,1'-biphenyl]-4yl)cyclopropane-1-carboxylic acid"", ""1-[4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl][1,1'-biphenyl]-4-yl]cyclopropanecarboxylic acid"", ""1-{4'-[3-Methyl-4-((R)-1-phenyl-ethoxycarbonylamino)-isoxazol-5-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid"", ""AM152; (R)-1-(4'-(3-methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)cyclopropane-1-carboxylic acid"", 'AM152', 'BMS986020', 'BMS-986020', 'BMS-986020', '1257213-50-5']"	482.184172	5.438140000000004	both	mcebio	pluskal_mce_1D2_E16_id
VEWFTYOFWIXCIO-UHFFFAOYSA-N	VEWFTYOFWIXCIO	COc1ccc(S(=O)(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1	COc1ccc(S(=O)(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1	321695-57-2	['321695-57-2', 'L002', 'NSC764414', '[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate', '4-((((4-Methoxyphenyl)sulfonyl)oxy)imino)-2,6-dimethylcyclohexa-2,5-dien-1-one', 'CHEMBL3775671', 'SR-01000239221', 'L 002', 'SCHEMBL15299803', 'WMA69557', 'BDBM50151658', 'AKOS002262677', 'NSC 764414', 'NSC-764414', '(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino 4-methoxybenzene-1-sulfonate', '4-[O-[(4-Methoxyphenyl)sulfonyl]oxime]-2,6-dimethyl-2,5-cyclohexadiene-1,4-dione', 'L002(NSC764414)', 'NCGC00354779-07', 'AS-16551', 'HY-100671', 'CS-0019911', 'E98659', 'MLS-0437249.0001', 'A899599', 'J-018664', 'SR-01000239221-1', 'SR-01000239221-3', '4-(4-methoxyphenylsulfonyloxyimino)-2,6-dimethylcyclohexa-2,5-dienone', '(3,5-DIMETHYL-4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)AMINO 4-METHOXYBENZENESULFONATE', '[(3,5-dimethyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate', '321695-57-2', 'L002', '321695-57-2']	321.067094	1.66138	missing	mcebio	pluskal_mce_1D2_E16_id
GADIKQPUNWAMEB-UHFFFAOYSA-N	GADIKQPUNWAMEB	CCc1c2c(cnc1C(=O)OC)[nH]c1cc(OC)c(OC)cc12	CCc1c2c(cnc1C(=O)OC)[nH]c1cc(OC)c(OC)cc12	DMCM	['DMCM', '82499-00-1', 'Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate', 'methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate', 'METHYL-6,7-DIMETHOXY-4-ETHYL-BETA-CARBOLINE-3-CARBOXYLATE', 'CHEMBL17468', '9H-Pyrido(3,4-b)indole-3-carboxylic acid, 4-ethyl-6,7-dimethoxy-, methyl ester', '1309288N1J', 'Methyl 4-ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylate', 'UNII-1309288N1J', 'Lopac-E-007', 'Biomol-NT_000249', '4-Ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylic acid, methyl ester', 'Lopac0_000543', 'SCHEMBL472510', 'BPBio1_001013', 'GTPL4179', 'CHEMBL1256850', 'BDBM81951', 'CHEBI:92263', 'DTXSID90896999', 'BDBM50065229', 'PDSP1_001756', 'PDSP1_001780', 'PDSP2_001739', 'PDSP2_001763', 'AKOS015897178', 'CAS_104999', 'CCG-204633', 'NSC_104999', 'NCGC00015392-01', 'NCGC00015392-02', 'NCGC00015392-03', 'NCGC00015392-04', 'NCGC00093931-01', 'NCGC00093931-02', 'NCGC00093931-03', 'AS-69508', 'E-007', 'EU-0100543', 'NS00076473', 'SR-01000075869', 'Q5205608', 'SR-01000075869-1', 'BRD-K14844937-001-01-6', 'Methyl 6,7-dimethoxy-4-ethyl-|A-carboline-3-carboxylate', '4-Ethyl-6,7-dimethoxy-9H-carbazole-3-carboxylic acid methyl ester', 'METHYL 6,7-DIMETHOXY-4-ETHYL-.BETA.-CARBOLINE-3-CARBOXYLATE', 'methyl4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate', '4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxylic acid methyl ester', '4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxylic acid methyl ester(DMCM)', '1215833-62-7', 'DMCM (hydrochloride)', 'DMCM hydrochloride', '4-ETHYL-6,7-DIMETHOXY-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID METHYL ESTER HYDROCHLORIDE', 'methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride', 'DMCMhydrochloride', 'DMCM HCl', 'CHEMBL543421', 'SCHEMBL19694788', 'AKOS024457415', 'CS-5704', 'HY-100369A', 'MS-25420', 'DMCM', 'DMCM (hydrochloride)', '1215833-62-7']	314.126657	1.19122	both	mcebio	pluskal_mce_1D2_E16_id
ZQHFZHPUZXNPMF-UHFFFAOYSA-N	ZQHFZHPUZXNPMF	NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1	NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1	Ebrotidine	"['Ebrotidine', '100981-43-9', 'FI-3542', 'Ebrotidine [INN]', 'TMZ3IBW2OW', ""N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide"", 'Ebrotiding', 'Ebrotidinum [Latin]', 'Ebrotidina [Spanish]', 'Ebrotidina', 'Ebrotidinum', 'Ebrocit', ""(E)-N'-((4-bromophenyl)sulfonyl)-N-(2-(((2-guanidinothiazol-4-yl)methyl)thio)ethyl)formimidamide"", 'p-Bromo-N-[(E)-({2-[({2-[(diaminomethylene)amino]-4-thiazolyl}methyl)thio]ethyl}amino)methylene]benzenesulfonamide;p-Bromo-N-[(E)-({2-[({2-[(diaminomethylene)amino]-4-thiazolyl}methyl)thio]ethyl}amino)methylene]benzenesulfonamide', 'UNII-TMZ3IBW2OW', '?Ebrotidine', 'CCRIS 8106', '4-bromo-N-(((2-(((-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)amino)methylene)benzenesulfonamide', 'EBROTIDINE [MI]', 'EBROTIDINE [MART.]', 'EBROTIDINE [WHO-DD]', 'SCHEMBL33956', 'SCHEMBL33957', 'SCHEMBL8483555', 'CHEMBL1742471', 'DTXSID80143601', 'CHEBI:135774', 'ZQHFZHPUZXNPMF-UHFFFAOYSA-N', 'BCP13341', 'FI3542', 'ZINC03952167', 'AKOS040741683', 'CS-1391', 'FI 3542', 'Benzenesulfonamide, N-(((2-(((2-((aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)ethyl)amino)methylene)-4-bromo-, (E)-', 'HY-15538', 'MS-28854', 'p-Bromo-N-(((2-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)amino)methylene)benzenesulfonamide', 'p-Bromo-N-((E)-((2-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)amino)methylene)benzenesulfonamide', 'NS00127307', 'F84941', 'A910947', 'Q5332065', ""N-[(4-bromobenzene)sulfonyl]-N'-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}ethyl)methanimidamide"", 'N-[[[2-[[[2-[(diaminomethylene)amino]-4-thiazolyl]methyl]thio]ethyl]amino]methylene]-4-bromo-benzenesulfonamide', 'Ebrotidine', 'Ebrotidine', '100981-43-9']"	475.975849	1.5071700000000006	both	mcebio	pluskal_mce_1D2_E16_id
ACQBHJXEAYTHCY-UHFFFAOYSA-N	ACQBHJXEAYTHCY	O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1	O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1	ciproxifan	['ciproxifan', '184025-18-1', 'FUB-359', 'FUB 359', 'FUB359', 'cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone', '5EVQ7IRG99', 'CHEMBL14638', 'Methanone, cyclopropyl(4-(3-(1H-imidazol-5-yl)propoxy)phenyl)-', 'Methanone, cyclopropyl(4-(3-(1H-imidazol-4-yl)propoxy)phenyl)-', '4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imidazole', '(4-(3-(1H-imidazol-4-yl)propoxy)phenyl)(cyclopropyl)methanone', '(4-(3-(1H-imidazol-5-yl)propoxy)phenyl)(cyclopropyl)methanone', 'UNII-5EVQ7IRG99', 'SC 359', 'Ciproxifan (FUB-359)', 'GTPL1265', 'SCHEMBL3335184', 'BDBM27213', 'cyclopropyl-(4-(3-1H-imidazol-4-yl)propyloxyphenyl)ketone', 'DTXSID50171532', 'EX-A077', 'CHEBI:125467', 'BCP04109', 'BDBM50458225', 'Cyclopropylpyrrol4-[3-(1H-imidazol-4-yl)propoxy] phenylmorphomethanone', 'PDSP1_001280', 'PDSP2_001264', 'AKOS030526676', 'CS-0664', 'EX-5964', 'SB19526', 'SDCCGSBI-0633732.P001', 'NCGC00165775-01', 'NCGC00165775-02', 'NCGC00165775-03', 'NCGC00165775-10', 'DA-34977', 'HY-14567', 'TS-09274', 'L000187', 'Q5121322', 'BRD-K01767299-001-01-6', 'cyclopropyl 4-(3-(1H-imidazol-4-yl)propyloxy)phenyl ketone', 'cyclopropyl-[4-[3-(3H-imidazol-4-yl)propoxy]phenyl]methanone', 'FT-0707540', '184025-19-2', 'Ciproxifan (maleate)', 'Ciproxifan maleate', 'FUB 359 maleate', '(4-(3-(1H-imidazol-5-yl)propoxy)phenyl)(cyclopropyl)methanone maleate', '(Z)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone', 'FUB 359 maleate salt', 'Ciproxifanmaleate', 'MFCD06411563', 'CHEMBL128672', 'DTXSID20585107', 'EX-A942', 'TCMDC-143632', 'HMS3884F18', 's2813', 'Ciproxifan maleate(FUB-359 maleate)', 'AKOS037515493', 'Cyclopropyl (4-[3-(1H-imidazol-4-yl)propyloxy]phenyl) ketone maleate salt', 'BCP9000706', 'CCG-268479', 'CS-0924', 'AC-32889', 'AS-62098', 'HY-15289', 'BCP0726000034', 'Ciproxifan maleate, >=98% (HPLC), powder', 'SW219167-1', 'Z2312424809', '(2Z)-but-2-enedioic acid; 4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imidazole', '(2Z)-But-2-enedioic acid--cyclopropyl{4-[3-(1H-imidazol-5-yl)propoxy]phenyl}methanone (1/1)', '(4-(3-(1H-imidazol-4-yl)propyl1H-imidazol-4-yl)propoxy)phenyl)(cyclopropyl)methanone maleate', 'ciproxifan', 'Ciproxifan (maleate)', '184025-19-2']	270.136828	2.44217	positive	mcebio	pluskal_mce_1D2_E16_id
SCGCBAAYLFTIJU-CQSZACIVSA-N	SCGCBAAYLFTIJU	CC1COCCN1c1nc(-c2c3cc[nH]c3ccc2)nc(C2(S(C)(=O)=O)CC2)c1	C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ccc2)nc(C2(S(C)(=O)=O)CC2)c1	AZ20	['AZ20', '1233339-22-4', 'AZ 20', '(3R)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine', '(R)-4-(2-(1H-indol-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-4-yl)-3-methylmorpholine', '4-[4-(1-methanesulfonylcyclopropyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole', 'CHEMBL2325697', 'AZ-20', '4-{4-[(3r)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1h-indole', '1H-Indole, 4-[4-[(3R)-3-methyl-4-morpholinyl]-6-[1-(methylsulfonyl)cyclopropyl]-2-pyrimidinyl]-', 'VCD', 'compound 6 [PMID: 46244454]', 'GTPL8477', 'SCHEMBL2511931', 'CHEBI:124915', 'SCGCBAAYLFTIJU-CQSZACIVSA-N', 'DTXSID201025598', 'EX-A1801', 'BDBM50427326', 's7050', 'AKOS024458534', 'CCG-268793', 'CS-1483', 'AZ20, >=98% (HPLC)', 'NCGC00386311-06', 'AC-32952', 'AS-16518', 'HY-15557', 'SW219703-1', 'Q27074665', '(3R)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methyl-morpholine', 'MFCD25976730', '4-[4-[(3R)-3-Methyl-4-morpholinyl]-6-[1-(methylsulfonyl)cyclopropyl]-2-pyrimidinyl]-1H-indole', 'AZ20', 'AZ20', '1233339-22-4']	412.156912	1.6399400000000002	positive	mcebio	pluskal_mce_1D2_E16_id
QAGYKUNXZHXKMR-HKWSIXNMSA-N	QAGYKUNXZHXKMR	Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O	Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O	nelfinavir	['nelfinavir', '159989-64-7', 'Viracept', 'Viracept (TN)', 'UNII-HO3OGH5D7I', 'HO3OGH5D7I', 'Nelfinavir (INN)', 'NSC-747167', 'AG-1343', 'CHEBI:7496', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', 'CHEMBL584', '(3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide', 'DTXSID5035080', 'NSC 747167', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide', '1UN', '2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE', 'N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-', 'NLF', 'NELFINAVIR [INN]', 'Nelfinavir [INN:BAN]', 'NFV', '(3S,4aS,8aS)-N-(tert-Butyl)-2-((2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylthio)butyl)decahydroisoquinoline-3-carboxamide', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2-(2S*,3S*),3-alpha,4a-beta,8a-beta))-', 'CHEMBL1205', 'AG1341', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-', 'SMR000596515', 'NSC722664', 'NCGC00090782-03', 'NELFINAVIR MESYLATE AG1343', 'nelfinavirum', 'Met-SDF-1.beta. & Nelfinavir', '1ohr', '(3S,4aS,8aS)-N-tert-butyl-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylsulfanyl)butyl)decahydroisoquinoline-3-carboxamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide', 'NELFINAVIR [MI]', 'NELFINAVIR [VANDF]', 'NELFINAVIR [WHO-DD]', 'BIDD:PXR0143', 'SCHEMBL38218', 'BDBM518', 'MLS001195634', 'MLS001304729', 'BIDD:GT0395', 'NELFINAVIR [EMA EPAR]', 'DTXCID3015080', 'GTPL11090', 'J05AE04', 'QAGYKUNXZHXKMR-HKWSIXNMSA-N', 'HMS2232I04', 'Met-Stromal Cell-derived Factor-1.beta. (Human) & Nelfinavir', 'BDBM50061306', 'MFCD01938163', 'NSC747167', 'AKOS000280862', 'AM84529', 'CS-0677', 'DB00220', 'MRF-0000208', 'NCGC00090782-04', 'NCGC00090782-05', 'NCGC00090782-17', 'AC-20032', 'AS-75258', 'HY-15287', 'NS00003195', 'C07257', 'C73027', 'D08259', 'AB00698259-15', 'A810095', 'A810096', 'EN300-18530973', 'Q423366', '(3S, 4aS, 8aS)-2-[(2R, 3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide', '(3S, 4aS, 8aS)-2-[(2R, 3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide', '(3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylsulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide; compound with methanesulfonic acid', '(3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2- [(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-', '3-Isoquinolinecarboxamide,1-dimethyl ethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-', '3-Isoquinolinecarboxamide,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, [3S-[2(2S*,3S*),3.alpha.,4a.beta.,8a.beta.]]-', 'N-(tert-Butyl)-2-(2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylthio)butyl)decahydroisoquinoline-3-carboxamide', '(3S,4abeta,8abeta)-N-tert-Butyl-2-[(2R,3R)-2-hydroxy-3-(2-methyl-3-hydroxybenzoylamino)-4-(phenylthio)butyl]decahydroisoquinoline-3alpha-carboxamide', 'nelfinavir', 'Nelfinavir', '159989-64-7']	567.313078	4.067780000000004	both	mcebio	pluskal_mce_1D2_E16_id
HXMGCTFLLWPVFM-GOSISDBHSA-N	HXMGCTFLLWPVFM	O=C1c2c(cc(Nc3c(F)cc(F)cc3)cc2)CCc2c1cc(OCC(O)CO)cc2	O=C1c2c(cc(Nc3c(F)cc(F)cc3)cc2)CCc2c1cc(OC[C@H](O)CO)cc2	Skepinone-L	['Skepinone-L', '1221485-83-1', 'Skepinone L', 'CHEMBL2152944', '(R)-2-((2,4-difluorophenyl)amino)-7-(2,3-dihydroxypropoxy)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one', '2-[(2,4-Difluorophenyl)amino]-7-{[(2r)-2,3-Dihydroxypropyl]oxy}-10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-One', 'CBS3830', '2-(2,4-Difluorophenylamino)-7-[2R-,3-dihydroxypropoxy]-10,11-dihydro-dibenzo[a,d]-cyclohepten-5-one', '2-[(2,4-difluorophenyl)amino]-7-[(2R)-2,3-dihydroxypropoxy]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one', 'C24H21F2NO4', '3que', '13-[(2,4-difluorophenyl)amino]-5-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.0(3),?]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one', '3FF', '5H-Dibenzo[a,d]cyclohepten-5-one, 2-[(2,4-difluorophenyl)amino]-7-[(2R)-2,3-dihydroxypropoxy]-10,11-dihydro-', 'SCHEMBL2686103', 'DTXSID30669907', 'BCP04105', 'EX-A2161', 'BDBM50392175', 's7214', 'AKOS027422745', 'CCG-268943', 'CS-0941', 'AC-35955', 'AS-79383', 'HY-15300', 'SW219942-1', 'A891204', 'Q27453778', 'Z2235802136', '13-(2,4-difluoroanilino)-5-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one', '13-[(2,4-difluorophenyl)amino]-5-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.0(3),?]pentadeca-1(15),3,5,7,11,13-hexaen-2-one', '2-(2,4-Difluoroanilino)-7-[(2R)-2,3-dihydroxypropoxy]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one', 'Skepinone-L', 'Skepinone-L', '1221485-83-1']	425.143865	2.3275300000000003	both	mcebio	pluskal_mce_1D2_E16_id
GKOWDIBLCDZJHF-NCELDCMTSA-N	GKOWDIBLCDZJHF	N#Cc1c(C#N)nc2-c3ccccc3C(=NOCc3ccccc3)c2n1	N#Cc1c(C#N)nc2-c3ccccc3/C(=N\OCc3ccccc3)c2n1	DUB-IN-1	['DUB-IN-1', 'DUBs-IN-1', '924296-18-4', 'HY50736', 'CHEMBL5208383', '(9E)-9-phenylmethoxyiminoindeno[1,2-b]pyrazine-2,3-dicarbonitrile', '9H-Indeno[1,2-b]pyrazine-2,3-dicarbonitrile, 9-[(phenylmethoxy)imino]-', 'HY-50736', '9-((Benzyloxy)imino)-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile', 'SCHEMBL1512612', 'ZLB29618', 'BDBM50597450', 'MS-25113', '9h-indeno[1,2-b]pyrazine-2,3-dicarbonitrile,9-((phenylmethoxy)imino)-', 'DUB-IN-1', 'DUB-IN-1', '924296-18-4']	337.09636	2.5159900000000004	missing	mcebio	pluskal_mce_1D2_E17_id
VDZXTSOINJESSP-UHFFFAOYSA-N	VDZXTSOINJESSP	O=c1oc2c(cc(O)cc2)c2c1NCCC2	O=c1oc2c(cc(O)cc2)c2c1NCCC2	370586-05-3	['370586-05-3', 'CID-797718', 'CID 797718', '9-hydroxy-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one', '9-HYDROXY-1H,2H,3H,4H-CHROMENO[3,4-B]PYRIDIN-5-ONE', '9-Hydroxy-1,2,3,4-tetrahydro-5H-chromeno[3,4-b]pyridin-5-one', '9-Hydroxy-3,4-dihydro-1H-chromeno[3,4-b]pyridin-5(2H)-one', 'CID797718', 'SCHEMBL9920464', 'BDBM92601', 'DTXSID80355368', 'BCP09714', 'VPA58605', 'MFCD03006523', 'AKOS001672536', 'CS-3814', 'CID 797718?', 'HY-12243', 'MS-23192', 'EU-0012823', 'SR-01000501002', 'SR-01000501002-1', '5-oxo-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-4-ium-9-olate', '9-HYDROXY-1H,2H,3H,4H,5H-CHROMENO[3,4-B]PYRIDIN-5-ONE', 'ALBB-034205', '370586-05-3', 'CID-797718', '370586-05-3']	217.073893	1.43044	missing	mcebio	pluskal_mce_1D2_E17_id
QQRGSFYTPBYCFD-UHFFFAOYSA-N	QQRGSFYTPBYCFD	Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1cc(Cl)c(Cl)cc1	Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1cc(Cl)c(Cl)cc1	SCD inhibitor 1	['SCD inhibitor 1', '1150701-66-8', 'GSK1940029', 'D inhibitor GSK1940029', 'SC1150701-66-8', '1-[(3,4-dichlorophenyl)methyl]-n-[4-(hydroxymethyl)phenyl]-5-methyl-1h-1,2,3-triazole-4-carboxamide', '1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide', 'SCHEMBL2367904', 'AWB70166', 'BCP23649', 'EX-A1182', 'AKOS030527735', 'CS-5914', 'HY-19762', 'MS-26520', 'DB-097486', 'F85446', 'A907128', 'GSK-1940029;SCD inhibitor 1;GSK 1940029', '1-(3,4-Dichlorobenzyl)-N-(4-(hydroxymethyl)phenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide', '1-[(3,4-DICHLOROPHENYL)METHYL]-N-[4-(HYDROXYMETHYL)PHENYL]-5-METHYL-1,2,3-TRIAZOLE-4-CARBOXAMIDE', 'SCD inhibitor 1', 'GSK1940029', '1150701-66-8']	390.065031	3.0867700000000013	positive	mcebio	pluskal_mce_1D2_E17_id
MZVBLDCRQKXSHR-UHFFFAOYSA-N	MZVBLDCRQKXSHR	Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1	Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1	Chitinase-IN-2	['Chitinase-IN-2', '1579991-63-1', 'CHEMBL4544229', '6-(Dimethylamino)-2-(2-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)methyl]amino}ethyl)-1h-Benzo[de]isoquinoline-1,3(2h)-Dione', '6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione', '6-(dimethylamino)-2-(2-(((5-methyl-1,3,4-thiadiazol-2-yl)methyl)amino)ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione', 'DTXSID701107010', 'BDBM50507467', 'AKOS030526594', 'CS-3502', 'HY-18599', 'MS-26660', 'Q27463777', '6-(Dimethylamino)-2-[2-[[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]ethyl]-1H-benz[de]isoquinoline-1,3(2H)-dione', 'NF6', 'Chitinase-IN-2 (hydrochloride)', 'Chitinase-IN-2 hydrochloride', '2070014-83-2', 'HY-18599A', 'CS-3992', 'MS-27701', 'F85128', 'Chitinase-IN-2 hydrochloride (1579991-63-1 free base)', '6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride', 'Chitinase-IN-2', 'Chitinase-IN-2 (hydrochloride)', None]	395.141596	1.4236500000000003	positive	mcebio	pluskal_mce_1D2_E17_id
TUWMKPVJGGWGNL-UHFFFAOYSA-N	TUWMKPVJGGWGNL	C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC	C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC	Avoralstat	['Avoralstat', '918407-35-9', 'BCX-4161', 'Avoralstat [INN]', 'BCX4161', '3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid', 'UX17773O15', '3-(2-((4-Carbamimidoylphenyl)carbamoyl)-4-ethenyl-5-methoxyphenyl)-6-((cyclopropylmethyl)carbamoyl)pyridine-2-carboxylic acid', '2-Pyridinecarboxylic acid, 3-(2-(((4-(aminoiminomethyl)phenyl)amino)carbonyl)-4-ethenyl-5-methoxyphenyl)-6-(((cyclopropylmethyl)amino)carbonyl)-', '3-(2-((4-carbamimidoylphenyl)carbamoyl)-5-methoxy-4-vinylphenyl)-6-((cyclopropylmethyl)carbamoyl)picolinic acid', '3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid', 'UNII-UX17773O15', 'BCX-V', 'AVORALSTAT [WHO-DD]', 'CHEMBL4297502', 'SCHEMBL17513082', 'GTPL11584', 'BCP31077', 'BCX 4161', 'BDBM50579244', 'AKOS030629101', 'CS-7551', 'DB12120', 'SB17129', 'HY-16735', 'MS-29533', 'NS00073629', 'BCX-4161; BCX 4161; BCX4161', 'Q27291314', 'DJY', 'BCX4161BCX4161', 'Avoralstat', 'Avoralstat', '918407-35-9']	513.201219	2.2779800000000003	both	mcebio	pluskal_mce_1D2_E17_id
SUFXXEIVBZJOAP-VWLOTQADSA-N	SUFXXEIVBZJOAP	O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cscc2)CC(O)=C1Sc1ccccc1Cl	O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2cscc2)CC(O)=C1Sc1ccccc1Cl	(S)-GNE-140	['(S)-GNE-140', '2003234-64-6', 'CHEMBL4589484', '(2S)-5-(2-Chlorophenyl)sulfanyl-4-hydroxy-2-(4-morpholin-4-ylphenyl)-2-thiophen-3-yl-1,3-dihydropyridin-6-one', 'BDBM50534324', 'AKOS040740646', 'CS-7982', 'HY-100742B', 'MS-29269', 'G16249', '(S)-GNE-140', '(S)-GNE-140', '2003234-64-6']	498.083862	4.965460000000005	positive	mcebio	pluskal_mce_1D2_E17_id
JYCNBHVRGVCHIQ-SFHVURJKSA-N	JYCNBHVRGVCHIQ	Cc1noc2c1cc(-c1nc3c(cc(N4CCOCC4C)cc3)n1CC1CCCCC1)cc2	Cc1noc2c1cc(-c1nc3c(cc(N4CCOC[C@@H]4C)cc3)n1CC1CCCCC1)cc2	Y06137	['Y06137', '2226534-49-0', 'CHEMBL4791634', '(S)-5-(1-(Cyclohexylmethyl)-6-(3-methylmorpholino)-1H-benzo[d]imidazol-2-yl)-3-methylbenzo[d]isoxazole', '5-[1-(Cyclohexylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]benzimidazol-2-yl]-3-methyl-1,2-benzoxazole', 'BDBM50563964', 'AKOS040740587', 'MS-28016', 'HY-111503', 'CS-0042276', 'G16565', 'Y06037', 'Y06137', 'Y06137', '2226534-49-0']	444.252526	4.286140000000004	missing	mcebio	pluskal_mce_1D2_E17_id
LGFSRIOYSFTORO-UHFFFAOYSA-N	LGFSRIOYSFTORO	Cc1nc2ccccc2nc1NNc1ccccc1	Cc1nc2ccccc2nc1NNc1ccccc1	91757-46-9	['91757-46-9', '2-methyl-3-(2-phenylhydrazinyl)quinoxaline', 'NSC601980', '1-(3-methylquinoxalin-2-yl)-2-phenylhydrazine', 'CHEMBL1975311', 'HY-B1714', 'AKOS040733874', 'CS-5500', 'NSC-601980', 'MS-23545', 'NCI60_004544', '2-methyl-3-(2-phenylhydrazin-1-yl)quinoxaline', 'F85372', 'NSC 601980 (analog)', '91757-46-9', 'NSC 601980 (analog)', '91757-46-9']	250.121846	2.13287	missing	mcebio	pluskal_mce_1D2_E17_id
LYBWGROBJJXCJJ-BBRMVZONSA-N	LYBWGROBJJXCJJ	CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF	223568-55-6	['223568-55-6', 'EP-1013', 'EP1013', 'MX-1013', '(3S)-5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid', 'Z-VAL-DL-ASP-FLUOROMETHYLKETONE', 'jm5b01461, Compound 54', 'BDBM429218', 'AMY24158', 'BCP06742', 'MFCD06411400', 'AKOS040733111', 'CS-7645', 'HY-10397', 'PD102728', 'DB-326647', 'J-520435', 'F1013', 'Fluoro(Cbz-L-Val-Asp-)methane', '223568-55-6', 'EP1013', '223568-55-6']	382.154015	1.3807899999999995	both	mcebio	pluskal_mce_1D2_E17_id
QMDKVNSQXPVCRD-UHFFFAOYSA-N	QMDKVNSQXPVCRD	CNCCN(C)Cc1c(-c2ccc(OC3CC(OCCC4CCOCC4)C3)cc2)[nH]nc1	CNCCN(C)Cc1c(-c2ccc(OC3CC(OCCC4CCOCC4)C3)cc2)[nH]nc1	EPZ020411	"['EPZ020411', '1700663-41-7', 'EPZ-020411', ""N,N'-dimethyl-N'-[[5-[4-[3-[2-(oxan-4-yl)ethoxy]cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine"", ""N,N'-Dimethyl-N-({3-[4-({trans-3-[2-(Tetrahydro-2h-Pyran-4-Yl)ethoxy]cyclobutyl}oxy)phenyl]-1h-Pyrazol-4-Yl}methyl)ethane-1,2-Diamine"", 'N1,N2-dimethyl-N1-((3-(4-((1r,3r)-3-(2-(tetrahydro-2H-pyran-4-yl)ethoxy)cyclobutoxy)phenyl)-1H-pyrazol-4-yl)methyl)ethane-1,2-diamine', 'GTPL9243', 'SCHEMBL17621957', 'SCHEMBL19432274', 'SCHEMBL22854623', 'BCP29978', 'EX-A1601', 'NSC790865', 'AKOS030526647', 'CS-5006', 'NSC-790865', 'SB19030', 'NCGC00482383-01', 'AC-36052', 'HY-12970', 'EPZ020411;   EPZ 020411', 'Q27077210', 'Q27454527', '49L', 'methyl(2-{methyl[(3-{4-[(trans-3-[2-(oxan-4-yl)ethoxy]cyclobutoxy]phenyl}-1H-pyrazol-4-yl)methyl]amino}ethyl)amine', 'methyl[2-(methylamino)ethyl]{[3-(4-{3-[2-(oxan-4-yl)ethoxy]cyclobutoxy}phenyl)-1H-pyrazol-4-yl]methyl}amine', 'EPZ020411 2HCl', 'A16377', '2070015-25-5', 'EPZ020411 (hydrochloride)', 'EPZ020411 HCl', ""N,N'-dimethyl-N'-[[5-[4-[3-[2-(oxan-4-yl)ethoxy]cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;hydrochloride"", 'BCP29979', 'VHD01525', 'HY-12970A', 'CS-5501', 'MS-28906', 'F85373', 'A912987', 'EPZ020411 hydrochloride pound>>EPZ 020411 HCl pound>>EPZ-020411 HCl pound>>EPZ-020411 hydrochloride pound>>EPZ 020411 hydrochloride', 'N1,N2-Dimethyl-N1-((3-(4-(3-(2-(tetrahydro-2H-pyran-4-yl)ethoxy)cyclobutoxy)phenyl)-1H-pyrazol-4-yl)methyl)ethane-1,2-diamine hydrochloride', 'N1,N2-Dimethyl-N1-((3-(4-(trans-3-(2-(tetrahydro-2H-pyran-4-yl)ethoxy)cyclobutoxy)phenyl)-1H-pyrazol-4-yl)methyl)ethane-1,2-diamine hydrochloride', 'N1,N2-Dimethyl-N1-[[3-[4-[[trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl]oxy]phenyl]-1H-pyrazol-4-yl]methyl]-1,2-ethanediamine hydrochloride', 'EPZ020411', 'EPZ020411 (hydrochloride)', '2070015-25-5']"	442.294391	2.57386	positive	mcebio	pluskal_mce_1D2_E17_id
FLVRDMUHUXVRET-UHFFFAOYSA-N	FLVRDMUHUXVRET	O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2	O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2	142326-59-8	['142326-59-8', 'L-701324', 'L-701,324', '7-chloro-4-hydroxy-3-(3-phenoxyphenyl)quinolin-2(1H)-one', 'L 701324', 'CHEMBL31741', '2(1H)-Quinolinone, 7-chloro-4-hydroxy-3-(3-phenoxyphenyl)-', 'I9WY146163', '7-CHLORO-4-HYDROXY-3-(3-PHENOXY)PHENYL-2(1H)-QUINOLINONE', '7-CHLORO-4-HYDROXY-3-(3-PHENOXYPHENYL)-1H-QUINOLIN-2-ONE', 'L-701', 'L701324', 'SMR000326934', 'L 701,324', '7-Chloro-4-hydroxy-3-(3-phenoxy)phenyl-2(1H)-quinolone', 'UNII-I9WY146163', 'compund 13 [PMID: 8182696]', '7-Chloro-4-hydroxy-3-(3-pheoxyphenyl)-2(1H)-quinolinone', 'Tocris-0907', 'Biomol-NT_000206', 'MLS000860076', 'MLS002153302', 'BPBio1_001264', 'GTPL4240', 'SCHEMBL1998890', 'CHEBI:92140', 'DTXSID00162016', 'EX-A587', '2(1H)-Quinolinone, 7-chloro-4-hydroxy-3-(3-pheoxyphenyl)-', '7-chloro-2-hydroxy-3-(3-phenoxyphenyl)-1H-quinolin-4-one', 'HMS2234A14', 'HMS3267A09', 'HMS3370N04', 'HMS3411F12', 'HMS3675F12', 'AMY19321', 'BCP14852', 'BDBM50038168', 'AKOS005067008', 'AKOS026750257', 'CS-4968', 'NCGC00024864-01', 'NCGC00024864-02', 'AC-35896', 'BS-15536', 'HY-18698', 'DB-014836', 'FT-0687292', 'D70984', 'L-701,324, >=98% (HPLC), solid', 'A856966', 'SR-01000597439', 'J-007638', 'SR-01000597439-1', 'BRD-K08109516-001-01-1', 'BRD-K08109516-001-02-9', 'Q27078407', '7-Chloro-4-hydroxy-3-(3-phenoxyphenyl)-2(1H)-quinolinone', '7-Chloro-4-hydroxy-3-(3-phenoxy-phenyl)-1H-quinolin-2-one', '7-chloro-2-hydroxy-3-(3-phenoxyphenyl)-1,4-dihydroquinolin-4-one', '142326-59-8', 'L-701324', '142326-59-8']	363.066221	4.050620000000002	missing	mcebio	pluskal_mce_1D2_E18_id
ZKXZLIFRWWKZRY-KRWDZBQOSA-N	ZKXZLIFRWWKZRY	O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1	O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1	EPZ015666	['EPZ015666', '1616391-65-1', '(S)-N-(3-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide', 'EPZ 015666', 'EPZ-015666', 'GSK3235025', 'EPZ015666 (GSK3235025)', '4-Pyrimidinecarboxamide, N-[(2S)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropyl]-6-(3-oxetanylamino)-', 'N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide', 'N-[(2s)-3-(3,4-Dihydroisoquinolin-2(1h)-Yl)-2-Hydroxypropyl]-6-(Oxetan-3-Ylamino)pyrimidine-4-Carboxamide', '3XV', 'GTPL8287', 'CHEMBL4060831', 'SCHEMBL15825186', 'EX-A559', 'ZKXZLIFRWWKZRY-KRWDZBQOSA-N', 'BDBM177922', 'C20H25N5O3', 'MFCD28411588', 'NSC785299', 's7748', 'AKOS027252262', 'CCG-268441', 'CS-3995', 'NSC-785299', 'GSK 3235025', 'NCGC00386436-03', 'NCGC00386436-07', 'AC-35304', 'AS-74874', 'BE166956', 'HY-12727', 'EPZ015666, >=98% (HPLC)', 'P14671', 'A883079', 'US9675614, 166', 'Q27077209', 'N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-6-[(oxetan-3-yl)amino]pyrimidine-4-carboxamide', 'EPZ015666', 'EPZ015666', '1616391-65-1']	383.19574	-0.1084399999999994	positive	mcebio	pluskal_mce_1D2_E18_id
CJIPEACKIJJYED-KRWDZBQOSA-N	CJIPEACKIJJYED	CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C	CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C	BAY1238097	['BAY1238097', '1564268-08-1', 'UNII-M9ALI41OQR', 'M9ALI41OQR', 'BAY-1238097', '(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide', 'CHEMBL4077154', '(4S)-7,8-Dimethoxy-N,4-dimethyl-1-(4-(4-methylpiperazin-1-yl) phenyl)-4,5-dihydro-3H-2,3-benzodiazepine-3-carboxamide', 'GTPL9119', 'SCHEMBL16913093', 'BDBM50260075', 'AKOS040736517', 'BAY 1238097', 'MS-28206', 'HY-112316', 'CS-0045172', 'G16503', 'A16881', 'BAY1238097', 'BAY1238097', '1564268-08-1']	451.25834	1.324440000000001	positive	mcebio	pluskal_mce_1D2_E18_id
ZESFDAKNYJQYKO-UHFFFAOYSA-N	ZESFDAKNYJQYKO	N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1	N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1	PF-915275	"['PF-915275', '857290-04-1', 'PF 915275', ""N-(6-aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide"", 'N-(6-aminopyridin-2-yl)-4-(4-cyanophenyl)benzenesulfonamide', ""N-(6-Amino-2-pyridinyl)-4'-cyano-[1,1'-biphenyl]-4-sulfonamide"", ""N-(6-AMINOPYRIDIN-2-YL)-4'-CYANO-[1,1'-BIPHENYL]-4-SULFONAMIDE"", '388927163B', 'ZESFDAKNYJQYKO-UHFFFAOYSA-N', 'UNII-388927163B', 'CHEMBL495841', 'SCHEMBL4384483', 'BDBM29864', 'DTXSID00235037', 'BCP28049', ""[1,1'-Biphenyl]-4-sulfonamide, N-(6-amino-2-pyridinyl)-4'-cyano-"", 'AKOS024457530', ""N-(6-AMINO-PYRIDIN-2-YL)-4'-CYANO-[1,1'-BIPHENYL]-4-SULFONAMIDE"", 'CS-5559', 'N-(Pyridin-2-yl) arylsulfonamide, 26', 'NCGC00370811-01', 'BP179814', 'HY-18056', 'MS-25410', 'PF-915275; PF915275', 'Q27256759', ""N-(6-Aminopyridin-2-yl)4'-cyanobiphenyl-4-sulfonamide"", ""4'-cyano-biphenyl-4-sulfonic acid (6-amino-pyridin-2-yl)-amide"", 'EC-000.2428', 'PF-915275', 'PF-915275', '857290-04-1']"	350.083747	1.69932	both	mcebio	pluskal_mce_1D2_E18_id
DBSMLQTUDJVICQ-CJODITQLSA-N	DBSMLQTUDJVICQ	Nc1c(Br)cc2ccc(CCC3CC(n4ccc5c(N)ncnc54)C(O)C3O)cc2n1	Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1	JNJ-64619178	['JNJ-64619178', '2086772-26-9', 'Onametostat', 'JNJ64619178', 'Onametostat [INN]', 'N8VKI8FPW0', 'UNII-N8VKI8FPW0', '(1S,2R,3S,5R)-3-[2-(2-amino-3-bromo-7-quinolinyl)ethyl]-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-1,2-cyclopentanediol', '(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol', 'CHEMBL4249337', '(1S,2R,3S,5R)-3-(2-(2-Amino-3-bromoquinolin-7-yl)ethyl)-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol', 'JNJ45031882', '(1S,2R,3S,5R)-3-(2-(2-Amino-3-bromoquinolin-7-yl)ethyl)-5-(4-amino-7H-pyrrolo(2,3-d)pyrimidin-7-yl)cyclopentane-1,2-diol', '1,2-Cyclopentanediol, 3-(2-(2-amino-3-bromo-7-quinolinyl)ethyl)-5-(4-amino-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-, (1S,2R,3S,5R)-', '(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-{4-aminopyrrolo[2,3-d]pyrimidin-7-yl}cyclopentane-1,2-diol', 'entane-1,2-diol', 'ONAMETOSTAT [WHO-DD]', 'SCHEMBL18572106', 'GTPL11749', 'EX-A2791', 'BDBM50462572', 'NSC808507', 'AKOS040741898', 'NSC-808507', 'AC-36269', 'MS-28988', 'Example 80 [WO2017032840A1]', 'HY-101564', 'CS-0021720', 'S8624', 'E86841', 'A930252', '(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop', '(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol', 'K8N', 'A16861', 'JNJ-64619178', 'JNJ-64619178', '2086772-26-9']	482.106586	1.1492300000000002	both	mcebio	pluskal_mce_1D2_E18_id
BLTONWSCODZCNA-UHFFFAOYSA-N	BLTONWSCODZCNA	CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21	CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21	DC_517	['DC_517', '500017-70-9', 'CHEMBL3358028', '1-((1,3-DI(9H-CARBAZOL-9-YL)PROPAN-2-YL)OXY)-3-(ISOPROPYLAMINO)PROPAN-2-OL', '1-[1,3-di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol', 'BDBM50031315', 'AKOS030260544', 'CS-4587', 'HY-12747', 'MS-29397', 'F85221', 'A914167', '(3-{[1,3-bis(carbazol-9-yl)propan-2-yl]oxy}-2-hydroxypropyl)(isopropyl)amine', 'DC-517', '1-[1-(9H-Carbazole-9-ylmethyl)-2-(9H-carbazole-9-yl)ethoxy]-3-(isopropylamino)-2-propanol', 'DC_517', 'DC_517', '500017-70-9']	505.272927	4.633020000000004	positive	mcebio	pluskal_mce_1D2_E18_id
VRVJKILQRBSEAG-LFPIHBKWSA-N	VRVJKILQRBSEAG	CNC(=O)Nc1cc2c(cc1)C1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(F)(F)F)C1=O	CNC(=O)Nc1cc2c(cc1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O	1889279-16-6	"['1889279-16-6', 'A-485', ""N-(4-Fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-oxazolidin]-3'-yl)-N-((S)-1,1,1-trifluoropropan-2-yl)acetamide"", ""(1R)-N-[(4-Fluorophenyl)methyl]-2,3-dihydro-5-[[(methylamino)carbonyl]amino]-2',4'-dioxo-N-[(1S)-2,2,2-trifluoro-1-methylethyl]spiro[1H-indene-1,5'-oxazolidine]-3'-acetamide"", 'CHEMBL4282264', ""N-[(4-fluorophenyl)methyl]-2-[(1R)-5-[(methylcarbamoyl)amino]-3',5'-dioxo-2,3-dihydrospiro[indene-1,2'-[1,4]oxazolidin]-4'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide"", ""N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide"", 'A 485', 'SCHEMBL17606148', 'C25H24F4N4O5', 'VRVJKILQRBSEAG-LFPIHBKWSA-N', 'EX-A3090', ""N-(4-Fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo- 2,3-dihydrospiro[indene-1,5'-oxazolidin]-3'-yl)-N-((S)- 1,1,1-trifluoropropan-2-yl)acetamide"", 'BDBM50467836', 'MFCD31619258', 'NSC851765', 's8740', 'ZB1572', 'AKOS034834101', '1,1,1-trifluoropropan-2-yl)acetamide', 'CS-8185', 'NSC-851765', 'A485', 'AC-36323', 'BA166476', 'BS-16194', 'HY-107455', 'C91124', ""2,3-dihydrospiro[indene-1,5'-oxazolidin]-3'-yl)-N-((S)-"", ""N-(4-Fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-"", '6TF', ""N-[(4-fluorophenyl)methyl]-2,3-dihydro-5-[[(m ethylamino)carbonyl]amino]-2',4'-dioxo-N-[(1S)-2,2,2-trifluoro-1-methylethyl]-, (1R)-Spiro[1H-indene-1,5'-oxazolidine]-3'-acetamide"", ""N-[(4-fluorophenyl)methyl]-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide"", 'A16830', '1889279-16-6', 'A-485', '1889279-16-6']"	536.168283	3.1321600000000016	both	mcebio	pluskal_mce_1D2_E18_id
MHMNJMPURVTYEJ-UHFFFAOYSA-N	MHMNJMPURVTYEJ	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c1cc(N=C=S)cc2	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c1cc(N=C=S)cc2	3326-32-7	"['3326-32-7', 'FITC', 'Fluorescein isothiocyanate isomer I', '5-FITC', 'FLUORESCEIN-5-ISOTHIOCYANATE', 'fluorescein 5-isothiocyanate', '5-isothiocyanatofluorescein', 'Fluorescein 5(6)-isothiocyanate', ""3',6'-dihydroxy-5-isothiocyanato-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", 'FITC isomer 1', 'MFCD00005063', 'CHEBI:37918', 'F5ITC', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-5-isothiocyanato-"", 'Fluorescein-5-isothiocyanat', 'Fluoreszein-5-isothiocyanat', '2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)-5-isothiocyanatobenzoic acid', 'Fluorescein isothiocyanate isomer I, tech grade', 'I223NX31W9', 'fluorescein isothiocyanate isomer 1', ""3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one"", 'Fluorescein 5-Isothiocyanate, Isomer 1, 95%', ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-5-isothiocyanato-"", 'FITC ISOMER I', ""3',6'-dihydroxy-5-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one"", 'FluoresceinisothiocyanateisomerI', 'FITC ISOMER', 'FITC-I', 'EINECS 222-042-0', 'Fluorescein isothiocyanate isomer I, >=97.5% (HPLC)', 'fluorescein -5-isothiocyanate', 'UNII-I223NX31W9', 'Fluorescein5(6)-isothiocyanate', 'FITC?', 'FLUORESCEIN ISOTHIOCYANATE, ISOMER 1', '5-Fluoresceinisothiocyanate', 'Epitope ID:115575', '5-isothiocyanato fluorescein', 'DSSTox_CID_29368', 'DSSTox_RID_83483', 'Fluorescein-4-Isothiocyanate', 'DSSTox_GSID_49408', 'SCHEMBL71426', 'CHEMBL516313', 'FITC, 5-', '5(6)-Fluorescein isothiocyanate', 'FITC, Fluorescein isothiocyanate', 'DTXSID80892440', 'Fluorescein-5-isothiocyanate tech.', 'AMY19560', 'BCP04195', 'EX-A1778', 'Tox21_202818', '5-FITC;5-Isothiocyanato fluorescein', 'Fluorescein-5-isothiocyanate (FITC)', 's6928', 'AKOS015897625', 'GS-6079', 'NCGC00260364-01', 'AC-37042', 'BP-23367', 'BP-30030', 'Fluorescein isothiocyanate isomer I, 90%', 'HY-66019', 'SY011095', 'CAS-27072-45-3', 'F0026', 'NS00028252', 'F-2999', 'F-3000', 'Fluorescein 5-Isothiocyanate, Isomer 1 (~90%)', 'A818907', 'A821696', 'A853838', 'Fluorescein 5(6)-isothiocyanate, >=90% (HPLC)', 'F04-0012', 'J-100155', 'Q59647575', ""3',6'-dihydroxy-6-isothiocyanato-1-spiro[isobenzofuran-3,9'-xanthene]one"", ""3',6'-dihydroxy-6-isothiocyanato-spiro[isobenzofuran-3,9'-xanthene]-1-one"", ""3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one"", ""3',6'-Dihydroxy-5-isothiocyanato-spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one"", ""6-isothiocyanato-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one"", 'Fluorescein isothiocyanate isomer I, suitable for protein labeling, >=90% (HPLC), powder', 'Fluorescein isothiocyanate isomer I-Celite(R), suitable for fluorescent labeling techniques', ""3',6'-Dihydroxy-5-isothiocyanatospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one"", 'Fluorescein isothiocyanate isomer', 'FT-0600599', 'FT-0626453', 'Fluorescein 5-isothiocyanateFluorescein 5-isothiocyanate', '3326-32-7', 'FITC', '3326-32-7']"	389.035793	1.95101	missing	mcebio	pluskal_mce_1D2_E18_id
DETOMBLLEOZTMZ-UHFFFAOYSA-N	DETOMBLLEOZTMZ	Cc1c2cc(C#N)n(Cc3c[nH]nc3)c2ccc1CN1CCC(Nc2c3cc(CC(F)(F)F)sc3ncn2)CC1	Cc1c2cc(C#N)n(Cc3c[nH]nc3)c2ccc1CN1CCC(Nc2c3cc(CC(F)(F)F)sc3ncn2)CC1	MI-503	['MI-503', '1857417-13-0', '1-((1H-pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile', '4-Methyl-1-(1h-Pyrazol-4-Ylmethyl)-5-[(4-{[6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidin-4-Yl]amino}piperidin-1-Yl)methyl]-1h-Indole-2-Carbonitrile', 'CHEMBL3780822', 'MI 503', '4-Methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-piperidinyl]methyl]-1H-indole-2-carbonitrile', '4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile', '4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]indole-2-carbonitrile', 'GTPL9526', 'SCHEMBL16156211', 'DETOMBLLEOZTMZ-UHFFFAOYSA-N', 'BCP23990', 'EX-A1850', 'BDBM50454124', 'NSC785346', 'NSC787039', 's7817', 'AKOS030238978', 'MI 503; MI503', 'CCG-270073', 'CS-6217', 'MI-503?', 'NSC-785346', 'NSC-787039', 'AC-36211', 'BM170658', 'BS-16354', 'HY-16925', 'C73570', 'A908244', 'A937773', 'Q27454238', '3XW', '4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino', 'MI-503', 'MI-503', '1857417-13-0']	564.203149	4.267800000000003	both	mcebio	pluskal_mce_1D2_E18_id
TXLUZGFDBDQACL-UHFFFAOYSA-N	TXLUZGFDBDQACL	CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12	CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12	PROTAC BET Degrader-1	['PROTAC BET Degrader-1', '2093386-22-0', '4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide', 'CHEMBL4226900', 'SCHEMBL21082297', 'EX-A3888', 'AKOS037653372', 'HY-103633', 'CS-0028483', 'G16363', 'A936450', '4-((3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)butyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide', '4-[(3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-{4-[({[2-(2,6-dioxo-3-piperidinyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}acetyl)amino]butyl}-6-methoxy-9H-pyrim ido[4,5-b]indole-2-carboxamide', 'N-[4-({4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl}formamido)butyl]-2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy}acetamide', 'PROTAC BET Degrader-1', 'PROTAC BET Degrader-1', '2093386-22-0']	871.340172	1.084180000000006	both	mcebio	pluskal_mce_1D2_E18_id
SDCASIAEYVOHMO-UHFFFAOYSA-O	SDCASIAEYVOHMO	C#CCNC(=O)CCCCC[N+]1=C(C=CC=CC=C2N(CC)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2	C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2	1345823-20-2	['1345823-20-2', 'Cy5-YNE', 'HY-D0820', 'CS-5036', 'MS-31149', 'Sulfo-Cyanine5-alkyne', '1345823-20-2', 'CY5-YNE', '1345823-20-2']	694.261519	4.593340000000003	positive	mcebio	pluskal_mce_1D2_E19_id
CJIPEACKIJJYED-QGZVFWFLSA-N	CJIPEACKIJJYED	CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C	CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@H]1C	(R)-BAY1238097	['(R)-BAY1238097', '1564269-85-7', '(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide', 'SCHEMBL15570058', 'AKOS040740641', 'HY-112316A', 'CID 90041345', 'MS-28205', 'CS-0089882', 'G16631', '(R)-BAY1238097', '(R)-BAY1238097', '1564269-85-7']	451.25834	1.324440000000001	missing	mcebio	pluskal_mce_1D2_E19_id
RVEJWGYZBXCGGM-DNVCBOLYSA-N	RVEJWGYZBXCGGM	CC1CN(Cc2ccccc2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1	C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1	PDE-9 inhibitor	['PDE-9 inhibitor', '1082743-70-1', 'CHEMBL2179094', 'PDE-9', '6-[(3S,4S)-1-BENZYL-4-METHYLPYRROLIDIN-3-YL]-1-(OXAN-4-YL)-5H-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE', '1082743-69-8', 'rel-6-((3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', 'CS-0328', 'SCHEMBL1716748', 'DTXSID10648755', 'RVEJWGYZBXCGGM-DNVCBOLYSA-N', '6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', 'BDBM50397851', 'AKOS040734055', 'BCP9001067', 'NCGC00378834-01', 'HY-50865', 'MS-26600', '6-[(3S,4S)-1-Benzyl-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', 'PDE-9 inhibitor', 'PDE-9 inhibitor', '1082743-70-1']	393.216475	3.0686500000000008	positive	mcebio	pluskal_mce_1D2_E19_id
OTTJIRVZJJGFTK-SFHVURJKSA-N	OTTJIRVZJJGFTK	CCN(C(=O)CO)C1CN(C(=Nc2cc(OC(F)F)ccc2)NC#N)N=C1c1cc(Cl)c(Cl)cc1	CCN(C(=O)CO)[C@H]1CN(C(=Nc2cc(OC(F)F)ccc2)NC#N)N=C1c1cc(Cl)c(Cl)cc1	BAY-598	"['BAY-598', '1906919-67-2', 'BAY 598 - Bio-X', 'CHEMBL3818617', '1906919-67-2 (S-isomer)', ""(S,E)-N-(1-(N'-cyano-N-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide"", ""(S)-N-(1-(N-Cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide"", ""(S,Z)-N-(1-(N-cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide"", 'BAY 598', 'BAY598', 'GTPL8953', 'SCHEMBL25634682', 'OTTJIRVZJJGFTK-SFHVURJKSA-N', 'EX-A1835', 'BDBM50180955', 'AKOS037649045', 'NCGC00387309-01', 'AC-31567', 'BB163668', 'BS-16389', 'HY-19546', 'CS-0015642', 'A936826', 'Q27074893', ""(S)-N-(1-(N'-Cyano-N-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide"", ""(S,E)-N-(1-(N-cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide"", ""N-[(4S)-1-[(Z)-N'-cyano-N-[3-(difluoromethoxy)phenyl]carbamimidoyl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide"", ""N-[(4S)-2-[N-cyano-N'-[3-(difluoromethoxy)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide"", 'BAY 598-Bio-X', 'J3.601.000B', 'N-[(4S)-1-[(Cyanoamino)[[3-(difluoromethoxy)phenyl]imino]methyl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide', 'BAY-598', 'BAY-598', '1906919-67-2']"	524.0942	2.68455	both	mcebio	pluskal_mce_1D2_E19_id
HYPXHDJBILNWLI-CQSZACIVSA-N	HYPXHDJBILNWLI	COCC(C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2	COC[C@@H](C)n1c(C2CCOCC2)nc2c1c1cc(OC)c(-c3c(C)onc3C)cc1nc2	BET-IN-1	['BET-IN-1', '1422554-34-4', 'I-BET282', 'CHEMBL4878439', '4-[8-methoxy-1-[(2R)-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole', '(R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole', 'SCHEMBL14698278', 'GTPL12717', 'XGC55434', 'BDBM50578785', 'AKOS030526512', 'CS-5464', 'compound 32 [PMID: 34387088]', 'HY-19760', 'MS-28175', 'F85363', 'A919856', '4-(8-methoxy-1-((R)-1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole', 'methanesulfonic acid;4-[8-methoxy-1-[(2R)-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole', 'UYK', 'BET-IN-1', 'BET-IN-1', '1422554-34-4']	450.226705	3.102940000000002	both	mcebio	pluskal_mce_1D2_E19_id
VHPXWPAGHGHDCK-UHFFFAOYSA-N	VHPXWPAGHGHDCK	CS(=O)(=O)NC(=O)c1c(F)cc(COc2cc(Cl)c(Cl)cc2)c(Cl)c1	CS(=O)(=O)NC(=O)c1c(F)cc(COc2cc(Cl)c(Cl)cc2)c(Cl)c1	Nav1.7 inhibitor	['Nav1.7 inhibitor', '1355631-24-1', '5-Chloro-4-((3,4-dichlorophenoxy)methyl)-2-fluoro-N-(methylsulfonyl)benzamide', '5-Chloro-4-[(3,4-dichlorophenoxy)methyl]-2-fluoro-N-(methylsulfonyl)benzamide', '5-chloro-4-[(3,4-dichlorophenoxy)methyl]-2-fluoro-N-methylsulfonylbenzamide', 'NAV1.7-INHIBITOR', 'SCHEMBL370936', 'VHPXWPAGHGHDCK-UHFFFAOYSA-N', 'BCP11062', 'FD5017', 'AKOS027338217', 'HY-13985', 'MS-27533', 'A922059', 'Nav1.7 inhibitor', 'Nav1.7 inhibitor', '1355631-24-1']	424.94584	3.482470000000002	missing	mcebio	pluskal_mce_1D2_E19_id
ZTYRLXUTLYBVHH-UHFFFAOYSA-N	ZTYRLXUTLYBVHH	O=c1nc(Oc2cn(Cc3ccccc3)nc2)[nH]c2c1ccnc2	O=c1nc(Oc2cn(Cc3ccccc3)nc2)[nH]c2c1ccnc2	1628332-52-4	['1628332-52-4', 'GSK467', 'GSK 467', '2-[(1-Benzyl-1h-Pyrazol-4-Yl)oxy]pyrido[3,4-D]pyrimidin-4(3h)-One', '2-(1-benzylpyrazol-4-yl)oxy-3H-pyrido[3,4-d]pyrimidin-4-one', '2-[(1-Benzyl-1H-pyrazol-4-yl)oxy]-pyrido-[3,4-d]pyrimidin-4(3H)-one', '2-((1-Benzyl-1H-pyrazol-4-yl)oxy)pyrido[3,4-d]pyrimidin-4(3H)-one', 'cGAS inhibitor 467', 'CHEMBL3771180', 'SCHEMBL16082705', 'SCHEMBL17503725', 'GSK-467', 'GSK467; GSK 467', 'BCP30840', 'AKOS037648886', 'BS-15947', 'HY-116761', 'CS-0066471', 'J3.601.422I', 'D81086', 'Q27460958', '2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-ol', '2-(1-Benzyl-1H-pyrazole-4-yloxy)-3,4-dihydropyrido[3,4-d]pyrimidine-4-one', 'GZA', '1628332-52-4', 'GSK467', '1628332-52-4']	319.106925	1.84714	both	mcebio	pluskal_mce_1D2_E19_id
UHUHSGFUUWVRBO-UHFFFAOYSA-N	UHUHSGFUUWVRBO	Cn1c(Sc2nc3ccccc3cc2)nc2c1c(=O)[nH]c(=O)n2C	Cn1c(Sc2nc3ccccc3cc2)nc2c1c(=O)[nH]c(=O)n2C	RS-246204	['RS-246204', '878451-87-7', '3,7-dimethyl-8-(quinolin-2-ylthio)-1H-purine-2,6(3H,7H)-dione', '3,7-dimethyl-8-(quinolin-2-ylthio)-3,7-dihydro-1H-purine-2,6-dione', '3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione', 'STK611777', 'AKOS000582135', 'AKOS005546640', 'MS-25166', 'HY-112484', 'CS-0046113', 'VU0510649-1', 'G13379', 'AB00689199-01', 'SR-01000917757', 'SR-01000917757-1', 'F3144-0005', '6-hydroxy-3,7-dimethyl-8-(quinolin-2-ylsulfanyl)-3,7-dihydro-2H-purin-2-one', 'RS-246204', 'RS-246204', '878451-87-7']	339.078996	2.38662	positive	mcebio	pluskal_mce_1D2_E19_id
VZAFGXCWAWRULT-UONOGXRCSA-N	VZAFGXCWAWRULT	CN1CC(Nc2c(Br)c(=O)n(C)nc2)CC(c2ccccc2)C1	CN1C[C@H](Nc2c(Br)c(=O)n(C)nc2)C[C@H](c2ccccc2)C1	GSK 4027	['GSK 4027', '2079896-25-4', 'GSK4027', 'CHEMBL4069412', '4-bromo-2-methyl-5-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one', '4-Bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one', '4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one', '4-bromo-2-methyl-5-{[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino}pyridazin-3-one', '9ST', 'SCHEMBL23682859', 'BDBM50234923', 'MFCD31692324', 'AKOS040733325', 'BG166671', 'MS-26132', 'HY-101027', 'CS-0020734', 'G16356', '4-Bromo-2-methyl-5-(((3r,5r)-1-methyl-5-phenylpiperidin-3-yl)-amino)pyridazin-3(2h)-one', 'GSK-4027', 'J3.613.274D', 'GSK 4027', 'GSK 4027', '2079896-25-4']	376.089873	2.9071700000000016	positive	mcebio	pluskal_mce_1D2_E19_id
HKTBYUWLRDZAJK-UHFFFAOYSA-N	HKTBYUWLRDZAJK	Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1	Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1	Tomivosertib	"['Tomivosertib', 'eFT508', '1849590-01-7', 'EFT-508', 'Tomivosertib [INN]', 'Tomivosertib [USAN]', 'EFT 508', 'U2H19X4WBV', ""6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione"", 'CHEMBL4073443', ""6'-((6-aminopyrimidin-4-yl)amino)-8'-methyl-1'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'(2'H)-dione"", 'eFT508 HCl', ""6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2',5'-dihydro-1'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione"", ""6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione"", ""Spiro(cyclohexane-1,3'(2'H)-imidazo(1,5-a)pyridine)-1',5'-dione, 6'-((6-amino-4-pyrimidinyl)amino)-8'-methyl-"", 'SCHEMBL17362622', ""6'-((6-aminopyrimidin-4-yl)amino)-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione"", 'eFT508(Tomivosertib)', 'eFT508; Tomivosertib', 'Tomivosertib (USAN/INN)', 'Tomivosertib [USAN:INN]', 'eFT-508 HCl', 'UNII-U2H19X4WBV', 'TOMIVOSERTIB [WHO-DD]', 'GTPL10167', 'eFT-508 (eFT508)', 'DTXSID601022534', 'BCP18993', 'EX-A2494', 'BDBM50263263', 'NSC791783', 'NSC791784', 'NSC804952', 'AKOS030627405', 'CCG-267922', 'CS-5841', 'DB15219', 'NSC-791783', 'NSC-791784', 'NSC-804952', 'compound 23 [PMID: 29526098]', 'NCGC00492296-03', 'AC-35882', 'BE168437', 'BS-16162', 'HY-100022', 'S8275', 'D11452', 'D71143', 'A902706', 'Z2740419312', ""6'-((6-AMINOPYRIMIDIN-4-YL)AMINO)-8'-METHYL-2'HSPIRO(CYCLOHEXANE-1,3'-IMIDAZO(1,5-A)PYRIDINE)-1',5'-DIONE"", ""6'-[(6-Amino-4-pyrimidinyl)amino]-8'-methylspiro[cyclohexane-1,3'(2'H)-imidazo[1,5-a]pyridine]-1',5'-dione"", 'N45', 'Tomivosertib', 'Tomivosertib', '1849590-01-7']"	340.164774	1.2814599999999996	positive	mcebio	pluskal_mce_1D2_E19_id
ISIVOJWVBJIOFM-ZDUSSCGKSA-N	ISIVOJWVBJIOFM	Cc1n[nH]c(C)c1Cc1c(C(=O)N2CC(O)CO2)c2c(s1)n(CC(C)C)c(=O)n(C)c2=O	Cc1n[nH]c(C)c1Cc1c(C(=O)N2C[C@H](O)CO2)c2c(s1)n(CC(C)C)c(=O)n(C)c2=O	AR-C155858	['AR-C155858', '496791-37-8', 'AR C155858', '(S)-6-((3,5-dimethyl-1H-pyrazol-4-yl)methyl)-5-(4-hydroxyisoxazolidine-2-carbonyl)-1-isobutyl-3-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione', '(S)-6-[(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4-hydroxyisoxazolidin-2-yl)carbonyl]-1-isobutyl-3-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione', '6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione', 'AR-C 155858', '6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione', 'ISIVOJWVBJIOFM-ZDUSSCGKSA-N', 'CHEMBL375166', 'SCHEMBL3826451', 'BDBM21998', 'DTXSID70436993', 'Thienopyrimidine-2,4-dione, 13', 'BCP13211', 'EX-A3215', 'WUA79137', 's7919', 'AKOS024458436', 'CS-0540', 'NCGC00250392-01', 'NCGC00250392-03', '6-[(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]-5-[[(4S)-4-hydroxy-2-isoxazolidinyl]carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione', 'AC-35187', 'AS-75244', 'HY-13248', 'DB-236643', 'EN300-7410898', 'A853689', 'AR-C155858,CAS;496791-37-8', '6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4S)-4-hydroxyisoxazolidin-2-ylcarbonyl]-1-(isobutyl)-3-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione', '6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]carbonyl}-3-methyl-1-(2-methylpropyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione', 'AR-C-155858', 'AR-C155858', 'AR-C155858', '496791-37-8']	461.17329	2.1945500000000004	positive	mcebio	pluskal_mce_1D2_E20_id
QGNDVASWIHEXCL-AWEZNQCLSA-N	QGNDVASWIHEXCL	CC1CCCN1Cc1nc2c(cc(NC(=O)c3cc4c(cc3)n(C)nc4)cc2)[nH]1	C[C@H]1CCCN1Cc1nc2c(cc(NC(=O)c3cc4c(cc3)n(C)nc4)cc2)[nH]1	2255338-25-9	['2255338-25-9', 'SGC-iMLLT', 'CHEMBL4552313', '1-methyl-N-[2-[[(2S)-2-methyl-1-pyrrolidinyl]methyl]-1H-benzimidazol-6-yl]-1H-indazole-5-carboxamide', '(S)-1-Methyl-N-(2-((2-methylpyrrolidin-1-yl)methyl)-1H-benzo[d]imidazol-6-yl)-1H-indazole-5-carboxamide', '1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide', 'EX-A5088', 'BDBM50529556', 'NSC803869', 'SGCiMLLT, SGC-iMLLT, SGC iMLLT', 'AKOS040737951', 'NSC-803869', 'MS-26449', 'HY-112804', 'CS-0065723', 'G16698', '(S)-1-Methyl-n-(2-((2-methylpyrrolidin-1-yl)methyl)-1h-benzo[d]imidazol-5-yl)-1h-indazole-5-carboxamide', '1-methyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide', 'GQ5', '2255338-25-9', 'SGC-iMLLT', '2255338-25-9']	388.201159	2.3393299999999995	both	mcebio	pluskal_mce_1D2_E20_id
WRGVLTAWMNZWGT-VQSPYGJZSA-N	WRGVLTAWMNZWGT	CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C)(C)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)C	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C	2PHK27IP3B	['2PHK27IP3B', 'Taspoglutide [USAN:INN]', 'UNII-2PHK27IP3B', 'RO5073031', 'ITM 077', 'BIM 51077', 'RO 5073031', 'R 1583', '7-36-Glucagon-like peptide I (human), 8-(2-methylalanine)-35-(2-methylalanine)-36-L-argininamide-', 'BIM-51077', 'Taspoglutide [USAN]', 'Ro-5073031', 'TASPOGLUTIDE [MI]', 'TASPOGLUTIDE [INN]', 'R-1583', 'TASPOGLUTIDE [WHO-DD]', 'BIM51077', 'AKOS040739965', 'R1583', '[8-(2-Amino-2-methylpropanoic acid),35-(2-amino-2-methylpropanoic acid)]human glucagon-like peptide 1 (GLP-1)-(7-36)-peptidamide', 'H2N-His-2-methyl-Ala-Glu-Gly-Thr-Phe-Thr-Ser-Asp-Val-Ser-Ser-Tyr-Leu-Glu-Gly-Gln-Ala-Ala-Lys-Glu-Phe-Ile-Ala-Trp-Leu-Val-Lys-2-methyl-Ala-Arg-CONH2', '275371-94-3', 'Taspoglutide', 'ITM077; R1583; BIM51077', '2PHK27IP3B', 'Taspoglutide', '275371-94-3']	3337.709525	-13.995510000000111	missing	mcebio	pluskal_mce_1D2_E20_id
USYRQXDHKXGTCK-UHFFFAOYSA-N	USYRQXDHKXGTCK	Cc1cc(N2CCCCC2)nc2ccccc12	Cc1cc(N2CCCCC2)nc2ccccc12	5465-86-1	['5465-86-1', 'ML204', '4-methyl-2-(piperidin-1-yl)quinoline', 'ML 204', '4-methyl-2-piperidin-1-ylquinoline', '4-Methyl-2-(1-piperidinyl)-quinoline', '4-Methyl-2-(1-piperidinyl)quinoline', '5465-86-1 (free base)', 'VU0024172-3', 'NSC25850', 'ML-204', 'Cambridge id 5563912', 'MLS001007138', '4-methyl-2-piperidinoquinoline', 'cid_230710', 'GTPL4255', '4-methyl-2-piperidino-quinoline', 'CHEMBL1459962', 'SCHEMBL14975993', 'BDBM77617', 'DTXSID30282438', 'EX-A938', 'HMS2704E20', 'HMS3886N12', 'BCP28617', 'MFCD00817920', 'NSC 25850', 'NSC-25850', 's8691', 'STL305647', '4-methyl-2-piperidin-1-yl-quinoline', 'AKOS001038156', 'ML204; ML-204', 'CCG-266772', 'NCGC00379188-02', 'AC-35312', 'AS-55848', 'DA-42126', 'HY-12949', 'ML204, >=98% (HPLC)', 'SMR000352458', '4-Methyl-2-(1-piperidinyl)-quinoline;ML204', 'F17389', 'EN300-1212518', 'A870393', 'SR-01000493928', 'SR-01000493928-1', 'Q27086998', 'Z31192917', '2-Piperidino-4-methylquinoline', 'FT-0699829', '5465-86-1', 'ML204', '5465-86-1']	226.146999	2.669780000000001	positive	mcebio	pluskal_mce_1D2_E20_id
YHPDOCZSFWEMOD-UHFFFAOYSA-N	YHPDOCZSFWEMOD	Cc1nnc(CNCCN2C(=O)c3c4c(cccc4ccc3)C2=O)s1	Cc1nnc(CNCCN2C(=O)c3c4c(cccc4ccc3)C2=O)s1	Chitinase-IN-1	['Chitinase-IN-1', '1579991-61-9', 'CHEMBL4592668', '2-(2-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)methyl]amino}ethyl)-1h-Benzo[de]isoquinoline-1,3(2h)-Dione', '2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione', '2-(2-(((5-methyl-1,3,4-thiadiazol-2-yl)methyl)amino)ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione', 'C18H16N4O2S', 'BDBM50507461', 'AKOS030526593', 'CS-3501', 'HY-18598', 'MS-25465', 'C14941', 'Q27463773', '1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 2-[2-[[(5-METHYL-1,3,4-THIADIAZOL-2-YL)METHYL]AMINO]ETHYL]-', 'NF1', '1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE,2-[2-[[(5-METHYL-1,3,4-THIADIAZOL-2-YL)METHYL]AMINO]ETHYL]-', 'Chitinase-IN-1', 'Chitinase-IN-1', '1579991-61-9']	352.099397	1.73826	positive	mcebio	pluskal_mce_1D2_E20_id
LHGUZCKPFXXVPV-UHFFFAOYSA-N	LHGUZCKPFXXVPV	CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1	CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1	CPI-169 racemate	['CPI-169 racemate', '1450655-76-1', 'CPI-169', 'CPI169', 'CPI-169 (racemate)', 'CPI 169', '1-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide', '1802175-07-0', '1-(1-(1-(Ethylsulfonyl)piperidin-4-yl)ethyl)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1H-indole-3-carboxamide', '1-{1-[1-(ethanesulfonyl)piperidin-4-yl]ethyl}-N-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2-methyl-1H-indole-3-carboxamide', 'CHEMBL4576375', 'SCHEMBL16381397', 'SCHEMBL18936786', 'SCHEMBL19554389', 'CHEBI:124923', 'DTXSID101101440', '1-[(1R)-1-[1-(ethanesulfonyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2-methyl-1H-indole-3-carboxamide', 'BCP12650', 'NSC782310', 'AKOS025404936', 'CS-3137', 'NSC-782310', 'SB19346', 'AC-35513', 'AS-77607', 'HY-15956', 'FT-0700206', 'Q27215235', '(R,Z)-1-(1-(1-(ethylsulfonyl)piperidin-4-yl)ethyl)-N-((2-hydroxy-4-methoxy-6-methylpyridin-3-yl)methyl)-2-methyl-1H-indole-3-carbimidic acid', '1-[1-(1-ethylsulfonyl-4-piperidinyl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-indolecarboxamide', 'N-[(1,2-Dihydro-4-methoxy-6-methyl-2-oxo-3-pyridinyl)methyl]-1-[1-[1-(ethylsulfonyl)-4-piperidinyl]ethyl]-2-methyl-1H-indole-3-carboxamide', 'CPI-169 racemate', 'CPI-169 (racemate)', '1450655-76-1']	528.240641	3.2979600000000016	both	mcebio	pluskal_mce_1D2_E20_id
JFUIMTGOQCQTPF-UHFFFAOYSA-N	JFUIMTGOQCQTPF	O=C(NCCS(=O)(=O)c1ncc(C(F)(F)F)cc1)c1ccc(Cl)cc1	O=C(NCCS(=O)(=O)c1ncc(C(F)(F)F)cc1)c1ccc(Cl)cc1	GSK3787	['GSK3787', '188591-46-0', 'GSK-3787', 'GSK 3787', '4-Chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide', '4-chloro-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide', 'CHEMBL598608', 'DD8MJ95LTV', '4-chloro-N-(2-((5-(trifluoromethyl)pyridin-2-yl)sulfonyl)ethyl)benzamide', 'Benzamide, 4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]-', 'MFCD00099612', '4-Chloro-N-(2-{[5-trifluoromethyl)-2-pyridyl]sulfonyl}ethyl)benzamide', '4-Chloranyl-N-(2-(5-(trifluoromethyl)pyridin-2-yl)sulfonylethyl)benzamide', 'Maybridge3_000547', '4-chloro-N-(2-(5-(trifluoromethyl)pyridin-2-ylsulfonyl)ethyl)benzamide', '4-chloro-N-{2-[5-(trifluoromethyl)pyridin-2-ylsulfonyl]ethyl}benzamide', 'UNII-DD8MJ95LTV', 'MLS006012025', 'SCHEMBL14968834', 'DTXSID00384175', 'EX-A704', 'JFUIMTGOQCQTPF-UHFFFAOYSA-N', 'HMS1432I19', 'HMS3653J21', 'HMS3886F04', 'BCP07113', 'BDBM50415440', 'CCG-54773', 's8025', '4-Chloro-N-[2-[[5-(trifluoromethyl-2-pyridinyl]sulfonyl]ethyl]benzamide', 'AKOS024457898', 'AM81236', 'CS-1262', 'SB19571', 'IDI1_011934', 'NCGC00263111-01', 'AC-31445', 'AS-16944', 'DA-08845', 'HY-15577', 'SMR001815102', 'SW219870-1', 'J-012157', 'SR-01000643844-1', 'GSK3787, >=98% (HPLC), white to off-white, powder', 'N1-(2-{[5-(trifluoromethyl)-2-pyridyl]sulfonyl}ethyl)-4-chlorobenzamide', 'FT-0737236', 'GSK3787', 'GSK3787', '188591-46-0']	392.020926	2.740070000000001	both	mcebio	pluskal_mce_1D2_E20_id
RAUALYDCIUPMKI-UHFFFAOYSA-N	RAUALYDCIUPMKI	CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1	CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1	NCGC00247743	['NCGC00247743', '1435192-04-3', 'CHEMBL3787516', 'N-[6-(Dimethylamino)hexyl]-3-(8-hydroxyquinolin-6-yl)benzamide', 'SCHEMBL14944857', 'BDBM50158848', 'AKOS040733833', 'NCGC00247743-01', 'MS-26538', 'HY-112308', 'CS-0044848', 'G16326', 'NCGC00247743', 'NCGC00247743', '1435192-04-3']	391.225977	3.133640000000001	positive	mcebio	pluskal_mce_1D2_E20_id
KNMFTTWVELIVCC-CLVAPQHMSA-N	KNMFTTWVELIVCC	O=C1C(=Cc2cc(Br)c(O)cc2)CN(Cc2ccccc2)CC1=Cc1cc(Br)c(O)cc1	O=C1/C(=C/c2cc(Br)c(O)cc2)CN(Cc2ccccc2)C/C1=C\c1cc(Br)c(O)cc1	CARM1-IN-1	['CARM1-IN-1', '1020399-49-8', 'CARM1-IN-7G', 'CHEMBL261261', '(3E,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one', 'C26H21Br2NO3', 'CARM1-IN-1?', 'EX-A8256', 'VQB39949', 'BDBM50347703', 'AKOS030260402', 'CS-3970', '(3E,5E)-1-BENZYL-3,5-BIS(3-BROMO-4-HYDROXYBENZYLIDENE)PIPERIDIN-4-ONE', 'HY-12759', 'MS-30122', 'F85125', 'A858144', '3,5-bis(3-bromo-4-hydroxybenzylidene)-1-benzylpiperidin-4-one', 'CARM1-IN-1', 'CARM1-IN-1', '1020399-49-8']	552.988818	5.085750000000004	positive	mcebio	pluskal_mce_1D2_E20_id
KVGNGFGTOSOVPB-UHFFFAOYSA-N	KVGNGFGTOSOVPB	COc1c(NS(=O)(=O)c2c(OC)ccc(Br)c2)cc2c(C)noc2c1	COc1c(NS(=O)(=O)c2c(OC)ccc(Br)c2)cc2c(C)noc2c1	Y06036	['Y06036', '1832671-96-1', 'CHEMBL4798044', '5-bromo-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide', 'CID 134159768', '5-bromo-2-methoxy-N-(6-methoxy-3-methylbenzo[d]isoxazol-5-yl)benzenesulfonamide', '5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide', 'SCHEMBL22374688', 'EX-A3725', 'BDBM50563946', 'AKOS037515670', 'BS-16154', 'HY-111502', 'CS-0042275', 'D80952', '8PX', 'Y06036', 'Y06036', '1832671-96-1']	425.988505	1.82015	negative	mcebio	pluskal_mce_1D2_E20_id
CQZPBIZGVIRKOC-VAWYXSNFSA-N	CQZPBIZGVIRKOC	CCOc1ccccc1CCNC(=O)C=Cc1c[nH]c2c1cccc2OC	CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c1cccc2OC	JI051	['JI051', '2234281-75-3', '(E)-N-[2-(2-Ethoxyphenyl)ethyl]-3-(7-methoxy-1H-indol-3-yl)prop-2-enamide', 'ji-051', 'EX-A3106', 'ZB1586', 'AKOS040733497', 'AC-35621', 'MS-25814', 'HY-117113', 'CS-0063785', 'G16705', '(E)-N-(2-Ethoxyphenethyl)-3-(7-methoxy-1H-indol-3-yl)acrylamide', 'JI051', 'JI051', '2234281-75-3']	364.178693	2.4846400000000006	both	mcebio	pluskal_mce_1D2_E21_id
RANYIWAZSQWERN-WLENULPWSA-N	RANYIWAZSQWERN	NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2	NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2	BMS-983970	"['BMS-983970', '1584713-87-0', 'CID 73388374', '(2R,3S)-3-(cyclopropylmethyl)-N1-((S)-9-fluoro-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2-(3,3,3-trifluoropropyl)succinamide', ""(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide"", 'BMS 983970', 'CHEMBL4303322', 'SCHEMBL15619937', 'RANYIWAZSQWERN-WLENULPWSA-N', 'BMS983970', 'NSC785222', 'AKOS030526598', 'CS-3505', 'NSC-785222', 'NCGC00390592-01', 'NCGC00390592-02', 'HY-12419', 'MS-29617', 'A922361', '(2R,3S)-3-(Cyclopropylmethyl)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)succinamide', 'BMS-983970', 'BMS-983970', '1584713-87-0']"	518.194104	3.427770000000001	both	mcebio	pluskal_mce_1D2_E21_id
WFXIHQFRQPGCCR-MRXNPFEDSA-N	WFXIHQFRQPGCCR	CCN(C(=O)c1ccccc1OC)c1c(N2CCNCC2C)cc2c(c1)n(C)c(=O)n2C	CCN(C(=O)c1ccccc1OC)c1c(N2CCNC[C@H]2C)cc2c(c1)n(C)c(=O)n2C	GSK9311	['GSK9311', '1923851-49-3', 'N-[1,3-Dimethyl-6-[(2r)-2-Methylpiperazin-1-Yl]-2-Oxidanylidene-Benzimidazol-5-Yl]-N-Ethyl-2-Methoxy-Benzamide', 'CHEMBL3827932', 'N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxobenzimidazol-5-yl]-N-ethyl-2-methoxybenzamide', 'BCP24866', 'EX-A1172', 'GSK9311?', 'YBD85149', 'BDBM50189407', 'AKOS032960381', 'CS-6907', 'AC-36828', 'MS-27843', 'GSK9311, >=98% (HPLC)', 'HY-100729', 'G16086', 'Q27456914', '8VI', 'GSK9311', 'GSK9311', '1923851-49-3']	437.24269	1.5435300000000003	positive	mcebio	pluskal_mce_1D2_E21_id
WJBSSBFGPKTMQQ-UHFFFAOYSA-N	WJBSSBFGPKTMQQ	FC(F)(F)Oc1cc2c(cc1)nc(-c1ncc(OCCOCCOc3cnc(-c4nc5c(cc(OC(F)(F)F)cc5)[nH]4)cc3)cc1)[nH]2	FC(F)(F)Oc1cc2c(cc1)nc(-c1ncc(OCCOCCOc3cnc(-c4nc5c(cc(OC(F)(F)F)cc5)[nH]4)cc3)cc1)[nH]2	AI-10-49	"['AI-10-49', '1256094-72-0', ""2,2'-(5,5'-((oxybis(ethane-2,1-diyl))bis(oxy))bis(pyridine-5,2-diyl))bis(6-(trifluoromethoxy)-1H-benzo[d]imidazole)"", 'UBW5XL5U9W', ""2,2'-[Oxybis(2,1-ethanediyloxy-5,2-pyridinediyl)]bis[6-(trifluoromethoxy)-1H-benzimidazole]"", '6-(trifluoromethoxy)-2-[5-[2-[2-[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyridin-3-yl]oxyethoxy]ethoxy]pyridin-2-yl]-1H-benzimidazole', '1H-Benzimidazole, 2,2-(oxybis(2,1-ethanediyloxy-5,2-pyridinediyl))bis(6-(trifluoromethoxy)-', '2,2-(Oxybis(2,1-ethanediyloxy-5,2-pyridinediyl))bis(6-(trifluoromethoxy)-1H-benzimidazole)', ""2,2'-(Oxybis(2,1-ethanediyloxy-5,2-pyridinediyl))bis(6-(trifluoromethoxy)-1H-benzimidazole)"", 'UNII-UBW5XL5U9W', 'SCHEMBL179114', 'CHEMBL4303677', 'EX-A597', 'WJBSSBFGPKTMQQ-UHFFFAOYSA-N', 'DTXSID301032293', 'BCP15184', 's7814', 'AKOS032960416', 'CCG-270339', 'AC-35191', 'DA-46659', 'HY-16786', 'MS-31015', 'A857024', 'J-690106', 'AI 10-49; AI10-49; AI-1049; AI 1049; AI1049', ""2,2'-(((Oxybis(ethane-2,1-diyl))bis(oxy))bis(pyridine-5,2-diyl))bis(6-(trifluoromethoxy)-1H-benzo[d]imidazole)"", '5-(trifluoromethoxy)-2-(5-{2-[2-({6-[5-(trifluoromethoxy)-1H-1,3-benzodiazol-2-yl]pyridin-3-yl}oxy)ethoxy]ethoxy}pyridin-2-yl)-1H-1,3-benzodiazole', '6-(trifluoromethoxy)-2-(5-{2-[2-({6-[6-(trifluoromethoxy)-1H-1,3-benzodiazol-2-yl]pyridin-3-yl}oxy)ethoxy]ethoxy}pyridin-2-yl)-1H-1,3-benzodiazole', 'FT-0700147', '2,2-(5,5-((oxybis(ethane-2,1-diyl))bis(oxy))bis(pyridine-5,2-diyl))bis(6-(trifluoromethoxy)-1H-benzo[d]imidazole)', 'AI-10-49', 'AI-10-49', '1256094-72-0']"	660.155587	3.3682800000000004	both	mcebio	pluskal_mce_1D2_E21_id
FIRSAIIBSBCBTF-UHFFFAOYSA-N	FIRSAIIBSBCBTF	Cc1nn2c(c1C#N)[nH]c(=O)c1c2nccc1	Cc1nn2c(c1C#N)[nH]c(=O)c1c2nccc1	KDM4D-IN-1	['KDM4D-IN-1', '2098902-68-0', 'CHEMBL4090908', '2-Methyl-5-oxo-4,5-dihydropyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile', 'KDM4D-IN-1?', 'BCP32624', 'YID90268', 'BDBM50242878', 's1059', 'AKOS037515545', 'CS-7575', 'MS-23268', 'HY-101928', 'N16947', '4-methyl-8-oxo-2,3,7,13-tetraazatricyclo[7.4.0.0(2),?]trideca-1(13),3,5,9,11-pentaene-5-carbonitrile', '4-methyl-8-oxo-2,3,7,13-tetraazatricyclo[7.4.0.0(2),?]trideca-1(13),4,6,9,11-pentaene-5-carbonitrile', '4-methyl-8-oxo-2,3,7,13-tetraazatricyclo[7.4.0.0?,?]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile', '4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile', 'KDM4D-IN-1', 'KDM4D-IN-1', '2098902-68-0']	225.06506	0.8987399999999998	negative	mcebio	pluskal_mce_1D2_E21_id
MGKYEWWFHSESJN-UHFFFAOYSA-N	MGKYEWWFHSESJN	CCOC(=O)c1ccc(N(C)c2csc(-c3ccccc3)n2)cc1	CCOC(=O)c1ccc(N(C)c2csc(-c3ccccc3)n2)cc1	Neuropathiazol	['Neuropathiazol', '880090-88-0', 'Ethyl 4-(methyl(2-phenylthiazol-4-yl)amino)benzoate', 'C19H18N2O2S', 'Ethyl 4-[methyl-(2-phenyl-1,3-thiazol-4-yl)amino]benzoate', 'ethyl 4-[methyl(2-phenyl-1,3-thiazol-4-yl)amino]benzoate', 'SCHEMBL8238620', 'CHEMBL4303651', 'DTXSID80470323', 'BCPP000150', 'BCP02467', 'EX-A7423', 'HB3105', 'AKOS015919526', 'BCP9000986', 'GS-3918', 'NCGC00386753-04', 'DA-17350', 'HY-10591', 'A23548', 'Ethyl 4-[methyl-(2-phenyl-1,3-thiazol-4-y l)amino]benzoate', 'Ethyl 4-(methyl(2-phenylthiazol-4-yl)amino)benzoate;Neuropathiazol', 'Neuropathiazole', 'MFCD09951983', 'FT-0727742', 'A14058', 'Neuropathiazol', 'Neuropathiazol', '880090-88-0']	338.108899	3.5587500000000025	positive	mcebio	pluskal_mce_1D2_E21_id
XURALSVDCFXBAX-UHFFFAOYSA-N	XURALSVDCFXBAX	C=CC(=O)Nc1c(C)ccc(Nc2ncc(C(=O)Nc3c(C)ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)c(NC)n2)c1	C=CC(=O)Nc1c(C)ccc(Nc2ncc(C(=O)Nc3c(C)ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)c(NC)n2)c1	CHMFL-BMX-078	['CHMFL-BMX-078', '1808288-51-8', 'CHEMBL4066104', '2-((3-Acrylamido-4-methylphenyl)amino)-N-(2-methyl-5-(3,4,5-trimethoxybenzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide', '4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide', 'SCHEMBL18164409', 'BCP32786', 'EX-A3388', 'BDBM50236044', 'AKOS037515561', 'CS-6533', 'MS-30821', 'HY-101267', 'N16968', 'CHMFL-BMX 078;CHMFL BMX 078; CHMFLBMX078', '2-{[4-METHYL-3-(PROP-2-ENAMIDO)PHENYL]AMINO}-N-[2-METHYL-5-(3,4,5-TRIMETHOXYBENZAMIDO)PHENYL]-4-(METHYLAMINO)PYRIMIDINE-5-CARBOXAMIDE', 'CHMFL-BMX 078', 'CHMFL-BMX-078', 'CHMFL-BMX-078', '1808288-51-8']	625.264882	1.643910000000001	both	mcebio	pluskal_mce_1D2_E21_id
KHWCPNJRJCNVRI-UHFFFAOYSA-N	KHWCPNJRJCNVRI	CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1	CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1	GSK2801	['GSK2801', '1619994-68-1', '1-(1-(2-(methylsulfonyl)phenyl)-7-propoxyindolizin-3-yl)ethanone', 'GSK-2801', 'GSK 2801', 'CHEMBL3739699', '1-(7-(2-methylsulfonyl-phenyl)-4-propoxy-1-aza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-ethanone', 'Ethanone, 1-[1-[2-(methylsulfonyl)phenyl]-7-propoxy-3-indolizinyl]-', '1-{1-[2-(Methylsulfonyl)phenyl]-7-Propoxyindolizin-3-Yl}ethanone', 'KB-146016', 'GTPL8233', 'SCHEMBL22339997', 'BCP15117', 'EX-A2287', 'BDBM50148270', 'MFCD26142953', 'NSC772393', 's7231', 'AKOS026750485', 'CCG-268313', 'NSC-772393', 'NCGC00356119-01', 'AS-72192', 'BP-25352', 'HY-15658', 'GSK2801, >=98% (HPLC)', 'N11415', 'A857061', 'Q27077893', '1-[1-(2-methanesulfonylphenyl)-7-propoxyindolizin-3-yl]ethan-1-one', '1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone', '1-(1-(2-(Methylsulfonyl)phenyl)-7-propoxyindolizin-3-yl)ethan-1-one', '1-[1-(2-METHANESULFONYLPHENYL)-7-PROPOXYINDOLIZIN-3-YL]ETHANONE', 'J3.601.425C', '1-[1-[2-(Methylsulfonyl)phenyl]-7-propoxy-3-indolizinyl]ethanone', 'GSK2801', 'GSK2801', '1619994-68-1']	371.119129	2.7818400000000008	positive	mcebio	pluskal_mce_1D2_E21_id
IMHWQIPPIXOVRK-JXAWBTAJSA-N	IMHWQIPPIXOVRK	O=C1C(=Cc2ccc(Cl)cc2)C=C(c2ccccc2)N1c1ccc(O)cc1	O=C1/C(=C\c2ccc(Cl)cc2)C=C(c2ccccc2)N1c1ccc(O)cc1	inS3-54A18	['inS3-54A18', '328998-53-4', 'inS3-54-A18', '(3Z)-3-[(4-chlorophenyl)methylidene]-1-(4-hydroxyphenyl)-5-phenylpyrrol-2-one', '3-[(4-Chlorophenyl)methylene]-1,3-dihydro-1-(4-hydroxyphenyl)-5-phenyl-2H-pyrrol-2-one', 'inS3-54A18?', 'AKOS037649183', 'CS-7550', 'BS-17015', 'HY-103128', 'A913242', '3-(4-Chlorobenzylidene)-1-(4-hydroxyphenyl)-5-phenyl-1,3-dihydro-2H-pyrrol-2-one', 'inS3-54A18', 'inS3-54A18', '328998-53-4']	373.086956	4.564460000000005	missing	mcebio	pluskal_mce_1D2_E21_id
YKNAKDFZAWQEEO-IBGZPJMESA-N	YKNAKDFZAWQEEO	CCC(=O)N1CCOc2c(cc(-c3cc(OC)c(OC)cc3)cc2OCC2CCCN(C)C2)C1	CCC(=O)N1CCOc2c(cc(-c3cc(OC)c(OC)cc3)cc2OC[C@H]2CCCN(C)C2)C1	I-CBP112	['I-CBP112', '1640282-31-0', 'I-CBP 112', '1-[7-(3,4-Dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one', 'CHEMBL3774655', '1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one', 'C27H36N2O5', '1-[7-(3,4-dimethoxyphenyl)-9-{[(3S)-1-methylpiperidin-3-yl]methoxy}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one', '1-[7-(3,4-DIMETHOXYPHENYL)-9-{[(3S)-1-METHYLPIPERIDIN-3-YL]METHOXY}-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-4-YL]PROPAN-1-ONE', 'GTPL8236', 'SCHEMBL17620385', 'I-CBP-112', 'EX-A2474', 'BDBM50151663', 'HB1447', 's6758', 'AKOS024458402', 'CS-6146', 'NCGC00350526-04', 'AC-36087', 'AS-82583', 'BP-25357', 'HY-19541', 'I-CBP112, >=98% (HPLC)', 'N16993', 'Q27078023', '(S)-1-(7-(3,4-dimethoxyphenyl)-9-((1-methylpiperidin-3-yl)methoxy)-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)propan-1-one', 'I-CBP112', 'I-CBP112', '1640282-31-0']	468.262422	1.93803	positive	mcebio	pluskal_mce_1D2_E21_id
OBJNFLYHUXWUPF-IZZDOVSWSA-N	OBJNFLYHUXWUPF	CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1	CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1	THZ1	['THZ1', '1604810-83-4', 'THZ-1', 'HY-80013', '(E)-N-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide', 'CHEMBL3603847', 'Benzamide, N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-4-[[(2E)-4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-', 'N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide', 'CDK7 inhibitor', 'THZ1 free base', 'GTPL8052', 'SCHEMBL14979765', 'SCHEMBL18229934', 'EX-A802', 'BCP10167', 'BDBM50110178', 'NSC825089', 'AKOS026674118', 'CS-3167', 'NSC-825089', 'NCGC00389590-03', 'NCGC00389590-05', 'AC-32933', 'MS-30252', 'A900294', 'J-690216', 'Q27088991', '(E)-N-(3-(5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide', '(E)-N-(3-(5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide dihydrochloride', '2422107-17-1', 'THZ1 2HCl', 'J3.509.929H', 'A14192', 'N-[3-[[4-(1H-Indole-3-yl)-5-chloropyrimidine-2-yl]amino]phenyl]-4-[[4-(dimethylamino)-2-butenoyl]amino]benzamide', 'THZ1 (Hydrochloride)', 'THZ1 Hydrochloride', 'HY-80013A', 'CS-3168', 'MS-30631', 'F85038', 'THZ1 Hydrochloride (1604810-83-4 free base)', '2070018-35-6', 'N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;hydrochloride', 'THZ1', 'THZ1 (Hydrochloride)', None]	565.199301	3.944910000000002	both	mcebio	pluskal_mce_1D2_E22_id
HYQBRUSSCIAOOD-UHFFFAOYSA-N	HYQBRUSSCIAOOD	CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1	CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1	IACS-9571	['IACS-9571', '1800477-30-8', 'N-(6-{3-[4-(Dimethylamino)butoxy]-5-Propoxyphenoxy}-1,3-Dimethyl-2-Oxo-2,3-Dihydro-1h-Benzimidazol-5-Yl)-3,4-Dimethoxybenzenesulfonamide', 'CHEMBL3774575', '1800477-30-8 (free base)', 'N-(6-(3-(4-(Dimethylamino)butoxy)-5-propoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-3,4-dimethoxybenzenesulfonamide', 'N-[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide', 'SCHEMBL17534197', 'EX-A5546', 'BDBM50150818', 'AKOS032946994', 'CS-7640', 'HY-102000', 'Q27454585', '4C1', 'J3.601.427J', '2319611-93-1', 'IACS-9571 (hydrochloride)', 'IACS-9571 Hydrochloride', 'ASIS-P040 Hydrochloride', 'IACS-9571 HCl', 'CS-7921', 'HY-102000B', 'MS-31090', 'IACS-9571 Hydrochloride (1800477-30-8 free base)', 'N-[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride', 'ASIS-P040 (hydrochloride)', 'IACS-9571', 'IACS-9571 (hydrochloride)', '2319611-93-1']	642.272335	2.205090000000002	both	mcebio	pluskal_mce_1D2_E22_id
MVSQDUZRRVBYLA-HYARGMPZSA-N	MVSQDUZRRVBYLA	CC(=NNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1	C/C(=N\NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1	Seclidemstat	"['Seclidemstat', '1423715-37-0', 'SP-2577', 'SP2577', 'TYH386V3WJ', 'UNII-TYH386V3WJ', 'N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide', ""(E)-N'-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-3-((4-methylpiperazin-1-yl)sulfonyl)benzohydrazide"", 'Benzoic acid, 3-((4-methyl-1-piperazinyl)sulfonyl)-, (2E)-2-(1-(5-chloro-2-hydroxyphenyl)ethylidene)hydrazide', 'Benzoic acid, 3-[(4-methyl-1-piperazinyl)sulfonyl]-, (2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazide', 'SECLIDEMSTAT [INN]', 'SECLIDEMSTAT [USAN]', 'SECLIDEMSTAT [WHO-DD]', 'CHEMBL4297641', 'SCHEMBL14697017', 'SCHEMBL14697019', 'EX-A3574', 'YGC71537', 'BDBM50590443', 'NSC833973', 's6722', 'AKOS037648727', 'NSC-833973', 'BS-15371', 'HY-103713', 'CS-0039281', 'Seclidemstat', 'Seclidemstat', '1423715-37-0']"	450.112854	1.4558600000000006	both	mcebio	pluskal_mce_1D2_E22_id
JFUAWXPBHXKZGA-IBGZPJMESA-N	JFUAWXPBHXKZGA	CC(C)(CC(O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1	CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1	Glucocorticoid receptor agonist	['Glucocorticoid receptor agonist', '1245526-82-2', 'CHEMBL1253898', '4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol', 'JFUAWXPBHXKZGA-IBGZPJMESA-N', 'SCHEMBL22279334', 'DTXSID80677390', 'BDBM50326946', 'AKOS030526352', 'CS-0520', 'NCGC00378773-01', 'HY-14234', 'MS-26674', '4-Fluoro-2-[(R)-4,4,4-trifluoro-3-hydroxy-1,1-dimethyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)butyl]phenol', '4-Fluoro-2-{(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl}phenol', '1H-Pyrrolo[2,3-c]pyridine-2-ethanol, |A-[2-(5-fluoro-2-hydroxyphenyl)-2-methylpropyl]-|A-(trifluoromethyl)-, (|AR)-', 'Glucocorticoid receptor agonist', 'Glucocorticoid receptor agonist', '1245526-82-2']	396.146091	3.611150000000002	both	mcebio	pluskal_mce_1D2_E22_id
KCOQNLYGMQJUJD-UHFFFAOYSA-N	KCOQNLYGMQJUJD	CCCCc1nc2c(nc(C)c(-c3cnccc3)c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCc1nc2c(nc(C)c(-c3cnccc3)c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	TM-25659	"['TM-25659', '260553-97-7', '2-butyl-5-methyl-6-pyridin-3-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine', ""3-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-5-methyl-6-(pyridin-3-yl)-3H-imidazo[4,5-b]pyridine"", 'CID 49821008', 'SCHEMBL2778519', 'GLXC-26684', 'AKOS037649031', 'AKOS040740419', 'BS-16329', 'HY-112920', 'CS-0069266', 'D80758', ""3-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-5-methyl-6-(pyridin-3-yl)-3H-imidazo[4,5-b]pyridine"", 'TM-25659', 'TM-25659', '260553-97-7']"	500.243693	4.307110000000003	both	mcebio	pluskal_mce_1D2_E22_id
XSMABFRQESMONQ-SFHVURJKSA-N	XSMABFRQESMONQ	CN(c1ccccc1)c1cc2c(cc1)C(CNc1c(C(=O)O)ccnc1)CCC2	CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2	QC6352	['QC6352', '1851373-36-8', '3-[[[(1R)-1,2,3,4-Tetrahydro-6-(methylphenylamino)-1-naphthalenyl]methyl]amino]-4-PyridinecarboxylicAcid', 'CS-7916', '3-[({(1r)-6-[methyl(Phenyl)amino]-1,2,3,4-Tetrahydronaphthalen-1-Yl}methyl)amino]pyridine-4-Carboxylic Acid', '(R)-3-(((6-(methyl(phenyl)amino)-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)amino)isonicotinic acid', '3-[[(1R)-6-(N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid', '3-({[(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid', '9DJ', '3-({[(1S)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-', 'CHEMBL4216044', 'SCHEMBL17361896', 'US10106534, Example 2', 'BDBM293660', 'AMY16814', 'EX-A2831', 'CS7916', 'NSC852754', 'AKOS040742527', 'NSC-852754', 'QC 6352', 'AC-36684', 'BQ166963', 'MS-26416', 'HY-104048', '3-[[[(1R)-1,2,3,4-tetrahydro-6-(methylphenylamino)-1-naphthalenyl] methyl]amino]-4-Pyridinecarboxylic acid', 'QC6352', 'QC6352', '1851373-36-8']	387.194677	3.773740000000002	both	mcebio	pluskal_mce_1D2_E22_id
PXJZRFLBUBYEPV-UHFFFAOYSA-N	PXJZRFLBUBYEPV	Cc1cc(-c2nc3c(c4c(CN(C)CC4)s3)c(=O)[nH]2)cc(C)c1O	Cc1cc(-c2nc3c(c4c(CN(C)CC4)s3)c(=O)[nH]2)cc(C)c1O	FL-411	"['FL-411', '2118944-88-8', ""2-(4-Hydroxy-3,5-Dimethylphenyl)-7-Methyl-5,6,7,8-Tetrahydropyrido[4',3':4,5]thieno[2,3-D]pyrimidin-4(3h)-One"", 'CHEMBL4077274', 'FL411', '5-(4-Hydroxy-3,5-dimethylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one', ""2-(4-Hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one"", 'BRD4-IN-1', 'FL 411', 'SCHEMBL22374551', 'EX-A3383', 'BDBM50251045', 's1027', 'AKOS037515577', 'AKOS037649068', 'FL-411,', 'FL-411?', 'BS-16486', 'HY-111102', 'CS-0034229', 'C74014', '4V1', '5-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0(2),?]trideca-1(9),2(7),5-trien-3-one', '5-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7]trideca-1(9),2(7),5-trien-3-one', 'FL-411', 'FL-411', '2118944-88-8']"	341.119798	2.3721400000000004	missing	mcebio	pluskal_mce_1D2_E22_id
VJGFOYBQOIPQFY-DEOSSOPVSA-N	VJGFOYBQOIPQFY	Cc1nc2c(cc1)c(NCC(O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2	Cc1nc2c(cc1)c(NC[C@@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2	(S)-Mapracorat	['(S)-Mapracorat', '887375-15-7', '(S)-ZK-245186', '(2S)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol', 'SCHEMBL4531322', 'VJGFOYBQOIPQFY-DEOSSOPVSA-N', '(S)-BOL-303242X', 'HY-14864A', 'AKOS040740647', 'MS-28499', 'CS-0084839', 'G16602', '(S)-ZK-245186; (S)-BOL-303242X', '(S)-Mapracorat', '(S)-Mapracorat', '887375-15-7']	462.193041	4.254850000000003	both	mcebio	pluskal_mce_1D2_E22_id
TZHLDFAKTWDTOW-UHFFFAOYSA-N	TZHLDFAKTWDTOW	CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1	CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1	1311423-89-8	['1311423-89-8', 'YF-2', 'N-(4-Chloro-3-(trifluoromethyl)phenyl)-2-(2-(dimethylamino)ethoxy)-6-ethoxybenzamide', 'Benzamide,N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]-6-ethoxy-', 'N5WK32GRK4', 'BenzaMide, N-[4-chloro-3-(trifluoroMethyl)phenyl]-2-[2-(diMethylaMino)ethoxy]-6-ethoxy-', 'N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]-6-ethoxybenzamide', 'Benzamide, N-(4-chloro-3-(trifluoromethyl)phenyl)-2-(2-(dimethylamino)ethoxy)-6-ethoxy-', 'YF2', 'UNII-N5WK32GRK4', 'SCHEMBL9951429', 'YF 2;YF2', 'YF2?', 'TZHLDFAKTWDTOW-UHFFFAOYSA-O', 'BCP30850', 'EX-A3626', 'MFCD22665763', 'AKOS037648660', 'BS-15116', 'HY-16531', 'CS-0006379', 'N17041', 'YF 2', '1311423-89-8', 'YF-2', '1311423-89-8']	430.127105	3.535350000000002	both	mcebio	pluskal_mce_1D2_E22_id
IQVDLEXWAPYWDT-LJQANCHMSA-N	IQVDLEXWAPYWDT	Cc1ccc(-c2c(-c3ccc(C#N)cc3)cc(OCC3CCNC3)cn2)cc1	Cc1ccc(-c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCNC3)cn2)cc1	2101305-84-2	['2101305-84-2', 'CHEMBL3134377', 'GSK-690', '(R)-4-(5-(Pyrrolidin-3-ylmethoxy)-2-(p-tolyl)pyridin-3-yl)benzonitrile', 'SCHEMBL18952126', 'GSK 690', 'BDBM50262048', 'AKOS040748486', 'HY-117226', '4-[2-(4-methylphenyl)-5-[[(3R)-pyrrolidin-3-yl]methoxy]pyridin-3-yl]benzonitrile', 'GSK 690 (Hydrochloride)', 'GSK 690 Hydrochloride', 'HY-117226A', 'MS-26951', 'CS-0077433', '2101305-84-2', 'GSK 690 (Hydrochloride)', None]	369.184112	3.252130000000001	positive	mcebio	pluskal_mce_1D2_E22_id
FQYBTYFKOHPWQT-VGSWGCGISA-N	FQYBTYFKOHPWQT	CC(O)C(NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO	C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO	CHIR-090	['CHIR-090', '728865-23-4', 'N-((2S,3R)-3-Hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl)-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamide', 'CHIR090', 'CHEMBL260091', 'N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide', 'N-{(1s,2r)-2-Hydroxy-1-[(Hydroxyamino)carbonyl]propyl}-4-{[4-(Morpholin-4-Ylmethyl)phenyl]ethynyl}benzamide', 'C90', 'CID 11546620', 'SCHEMBL401044', 'CHIR-090?', 'DTXSID80468361', 'CHEBI:134107', 'BCP06103', 'EX-A1022', 'BDBM50200120', 'MFCD22665727', 'AKOS027282663', 'CS-0973', 'DB07536', 'NCGC00378859-02', '(2S,3R)-N,3-dihydroxy-2-[(4-{2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenyl)formamido]butanamide', 'AC-35876', 'AS-56010', 'HY-15460', 'NS00071869', 'A900726', 'Q27096757', 'Benzamide, N-[(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl]-4-[[4-(4-morpholinylmethyl)phenyl]ethynyl]-', 'N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide', 'N-[(1S,2R)-2-Hydroxy-1-[(hydroxyamino)carbonyl]propyl]-4-[[4-(4-morpholinylmethyl)phenyl]ethynyl]benzamide;CHIR-090', 'N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide', 'CHIR 090', 'CHIR 090;CHIR090', 'CHIR-090', 'CHIR-090', '728865-23-4']	437.195071	0.6843599999999995	both	mcebio	pluskal_mce_1D2_E23_id
LWUSZIVDPJPVBW-UHFFFAOYSA-N	LWUSZIVDPJPVBW	N#Cc1c(C(F)(F)F)cccc1Oc1cc(OS(=O)(=O)CCCC(F)(F)F)ccc1	N#Cc1c(C(F)(F)F)cccc1Oc1cc(OS(=O)(=O)CCCC(F)(F)F)ccc1	BAY 59-3074	['BAY 59-3074', '406205-74-1', 'BAY-59-3074', '1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-(2-cyano-3-(trifluoromethyl)phenoxy)phenyl ester', 'BAY-593074', '5FO5Z101GU', 'CHEMBL1354658', '3-(2-Cyano-3-(trifluoromethyl)phenoxy)phenyl 4,4,4-trifluorobutane-1-sulfonate', '3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonate', 'UNII-5FO5Z101GU', '3-(2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonic acid ester', '3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonic acid ester', '1-BUTANESULFONIC ACID, 4,4,4-TRIFLUORO-, 3-[2-CYANO-3-(TRIFLUOROMETHYL)PHENOXY]PHENYL ESTER', 'BAY59-3074', 'SCHEMBL6230794', 'BDBM86514', 'CHEBI:92339', 'GTPL10348', 'DTXSID701027444', 'HMS3269K19', 'BCP18330', 'EX-A1065', 'BAY593074', 'MFCD09027365', 'AKOS024457134', 'BAY59 3074', 'CS-5806', 'NCGC00167748-01', 'AC-35384', 'AS-35056', 'HY-100488', 'CAS_406205-74-1', 'NS00097057', 'S0412', 'Q4834701', 'BRD-K18799075-001-01-0', '[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate', '3-(2-Cyano-3-(trifluoromethyl)phenoxy)phenyl4,4,4-trifluorobutane-1-sulfonate', 'A16328', 'BAY 59-3074', 'Bay 59-3074', '406205-74-1']	453.046948	3.9238300000000033	negative	mcebio	pluskal_mce_1D2_E23_id
NKOJNOBJGYTLLZ-KRWDZBQOSA-N	NKOJNOBJGYTLLZ	CC(=O)N1CCc2c(C1)c(Nc1c(F)cc(-c3cn(C)nc3)cc1)nn2C1CCOC1	CC(=O)N1CCc2c(C1)c(Nc1c(F)cc(-c3cn(C)nc3)cc1)nn2[C@H]1CCOC1	GNE-272	['GNE-272', '1936428-93-1', 'CHEMBL3897393', '1-[3-[[2-Fluoranyl-4-(1-Methylpyrazol-4-Yl)phenyl]amino]-1-[(3~{s})-Oxolan-3-Yl]-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridin-5-Yl]ethanone', '1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone', '(S)-1-(3-((2-fluoro-4-(1-methyl-1h-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5h-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one', '6XH', 'SCHEMBL17794706', '(S)-1-(3-((2-Fluoro-4-(1-methyl-1H-pyrazol-4- yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-1,4,6,7- tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one', '1-(3-{[2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-1-[(3S)-oxolan-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one', 'BDBM50200445', 'AKOS032946256', 'CS-7493', 'MS-27462', 'HY-100726', '(S)-1-(3-((2-Fluoro-4-(1-methyl-1H-pyrazol-4-', 'tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one', 'yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-1,4,6,7-', '1-(3-{[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]amino}-1-[(3S)-oxolan-3-yl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)ethanone', 'J3.616.627D', 'N-[2-Fluoro-4-(1-methyl-1H-pyrazole-4-yl)phenyl]-1-[(S)-tetrahydrofuran-3beta-yl]-5-acetyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-amine', 'GNE-272', 'GNE-272', '1936428-93-1']	424.202302	1.78164	positive	mcebio	pluskal_mce_1D2_E23_id
BOIXMGNMIWJAEW-LCTCPDETSA-N	BOIXMGNMIWJAEW	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(NC(=O)OCc4cc([N+](=O)[O-])c(OC5OC(CO)C(O)C(O)C5O)cc4)C(O)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](NC(=O)OCc4cc([N+](=O)[O-])c(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc4)[C@H](O)[C@H](C)O3)c(O)c1C2=O	Daun02	['Daun02', '290304-24-4', '[3-Nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate', '5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-[[[[4-(beta-D-galactopyranosyloxy)-3-nitrophenyl]methoxy]carbonyl]amino]-alpha-L-lyxo-hexopyranosyl]oxy]-, (8S,10S)-', 'EX-A4342', 'AKOS040741595', 'CS-0464', 'HY-13061', 'MS-31638', 'F84218', '(3-NITRO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)METHYL N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-ACETYL-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-2,4-DIHYDRO-1H-TETRACEN-1-YL]OXY}-3-HYDROXY-2-METHYLOXAN-4-YL]CARBAMATE', 'Daun 02;Daun-02', 'Daun02', 'Daun02', '290304-24-4']	884.248742	-2.529719999999992	negative	mcebio	pluskal_mce_1D2_E23_id
WAAZBVOGWRQLMB-PUIBNRJISA-N	WAAZBVOGWRQLMB	Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCOC3OC(CO)C(O)C(O)C3O)c2n1	Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2n1	Glucose-conjugated MGMT inhibitor	['Glucose-conjugated MGMT inhibitor', '382607-78-5', 'O6BTG-octylglucoside', '(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(4-bromothiophen-2-yl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'O6BTG-C8-??lu', '(2R,3R,4S,5S,6R)-2-((8-(2-aMino-6-((4-broMothiophen-2-yl)Methoxy)-9H-purin-9-yl)octyl)oxy)-6-(hydroxyMethyl)tetrahydro-2H-pyran-3,4,5-triol', 'CS-0463', 'DTXSID90439860', 'AKOS030526800', 'HY-13057', 'MS-30746', 'F84216', '8-[2-Amino-6-(4-bromo-2-thenyloxy)-9H-purine-9-yl]octyl beta-D-glucopyranoside', 'Glucose-conjugated MGMT inhibitor', 'O6BTG-octylglucoside', '382607-78-5']	615.136232	0.6424499999999993	positive	mcebio	pluskal_mce_1D2_E23_id
IHHMUBRVTJMLQO-UHFFFAOYSA-N	IHHMUBRVTJMLQO	C#CCN(C)c1c(C#N)cnn1-c1nn2CCCCc2c1Cl	C#CCN(C)c1c(C#N)cnn1-c1nn2CCCCc2c1Cl	Pyraclonil	['Pyraclonil', '158353-15-2', 'Pyraclonil [ISO]', '6G02KS1S2V', '1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile', '1H-Pyrazole-4-carbonitrile, 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-', 'Pyraclonil 100 microg/mL in Acetonitrile', 'UNII-6G02KS1S2V', '1-(3-CHLORO-4,5,6,7-TETRAHYDROPYRAZOLO(1,5-A)PYRIDIN-2-YL)-5-(METHYL(PROP-2-YNYL)AMINO)PYRAZOLE-4-CARBONITRILE', 'SCHEMBL39143', 'DTXSID3057989', 'CHEBI:81866', 'AMY7524', 'EX-A925', 'IHHMUBRVTJMLQO-UHFFFAOYSA-N', 'BCP19113', 'MFCD11112213', 'AKOS027250915', 'CS-3317', 'AS-35197', 'HY-17531', 'DB-049794', 'Pyraclonil, PESTANAL(R), analytical standard', 'C18613', 'Q27155632', '1-(3-CHLORO-4,5,6,7-TETRAHYDROPYRAZOLO(1,5-A)PYRIDIN-2-YL)-5-(METHYL-2-PROPYNYLAMINO)-1H-PYRAZOLE-4-CARBONITRILE', '1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-1H-pyrazole-4-carbonitrile', 'FT-0759346', 'Pyraclonil', 'Pyraclonil', '158353-15-2']	314.104672	1.31954	positive	mcebio	pluskal_mce_1D2_E23_id
WJQLUFQGNVGLKR-SZMVWBNQSA-N	WJQLUFQGNVGLKR	CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC(C)C	CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C	Z-Ile-Leu-aldehyde	['Z-Ile-Leu-aldehyde', '161710-10-7', 'Z-Ile-Leu-al', 'CHEMBL422142', 'Benzyl ((2S,3S)-3-methyl-1-(((S)-4-methyl-1-oxopentan-2-yl)amino)-1-oxopentan-2-yl)carbamate', 'gamma-Secretase Inhibitor XII', 'EX-A7400', 'BDBM50291185', 'MFCD04974201', 'AKOS022181617', 'CS-3642', 'HY-12465', 'Z-IL-CHO;GSI-XII;-Secretase inhibitor XII', 'F85105', 'Z-IL-CHO; GSI-XII; |A-Secretase inhibitor XII', 'benzyl (2S,3S)-3-methyl-1-((S)-4-methyl-1-oxopentan-2-ylamino)-1-oxopentan-2-ylcarbamate', '[(1S,2S)-1-((S)-1-Formyl-3-methyl-butylcarbamoyl)-2-methyl-butyl]-carbamic acid benzyl ester', 'benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate', 'Z-IL-CHO', 'GSI-XII', 'y-Secretase inhibitor XII', 'Z-IL-CHO;GSI-XII;|A-Secretase inhibitor XII', 'Z-IL-CHO; GSI-XII; γ-Secretase inhibitor XII', 'Z-Ile-Leu-aldehyde', 'Z-Ile-Leu-aldehyde', '161710-10-7']	362.220557	3.002590000000001	both	mcebio	pluskal_mce_1D2_E23_id
RMVQVAZRAZGSTH-UHFFFAOYSA-N	RMVQVAZRAZGSTH	N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1	N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1	Cysteine Protease inhibitor	"['Cysteine Protease inhibitor', '921625-62-9', ""4-((4'-(Aminomethyl)-[1,1'-biphenyl]-3-yl)oxy)pyrimidine-2-carbonitrile"", 'HY17541A', 'HY-17541A', ""2-Pyrimidinecarbonitrile, 4-[[4'-(aminomethyl)[1,1'-biphenyl]-3-yl]oxy]-"", 'SCHEMBL3277202', 'RMVQVAZRAZGSTH-UHFFFAOYSA-N', '4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile', 'BCP11075', 'WLB62562', 'AKOS027327578', 'SB58799', 'HY-17541', 'MS-24358', 'A916344', ""4-(4'-aminomethyl-biphenyl-3-yloxy)-pyrimidine-2-carbonitrile"", 'FT-0624312', '2-Pyrimidinecarbonitrile, 4-[[4-(aminomethyl)[1,1-biphenyl]-3-yl]oxy]-', ""2-PYRIMIDINECARBONITRILE,4-[[4'-(AMINOMETHYL)[1,1'-BIPHENYL]-3-YL]OXY]-"", 'Cysteine Protease inhibitor', 'Cysteine Protease inhibitor', '921625-62-9']"	302.116761	1.85202	positive	mcebio	pluskal_mce_1D2_E23_id
BBIPVJCGIASXJB-PKTZIBPZSA-N	BBIPVJCGIASXJB	CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=NC1CCCC12	CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12	ITI214 free base	['ITI214 free base', '1160521-50-5', 'Lenrispodun', 'ITI-214 free base', 'ITI-214', 'ITI214 (free base)', 'Lenrispodun [USAN]', 'ITI-214F', 'ITI-214 (free base)', '3GBO34D1BE', 'PDE4 (R)-(-)-RolipraM', 'IC200214', 'UNII-3GBO34D1BE', 'PDE1-IN-1', 'CHEMBL3769414', 'WHO 11635', '(11R,15S)-5-anilino-4-[[4-(6-fluoropyridin-2-yl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one', 'IC-200214', 'Cyclopent(4,5)imidazo(1,2-a)pyrazolo(4,3-E)pyrimidin-4(2H)-one, 2-((4-(6-fluoro-2-pyridinyl)phenyl)methyl)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylamino)-, (6aR,9aS)-', '(11r,15s)-4-{[4-(6-Fluoropyridin-2-Yl)phenyl]methyl}-8-Methyl-5-(Phenylamino)-1,3,4,8,10-Pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-Trien-7-One', 'LENRISPODUN [INN]', 'SCHEMBL10201342', 'GTPL12003', 'BBIPVJCGIASXJB-PKTZIBPZSA-N', 'BCP16186', 'BDBM50150119', 'AKOS030526280', 'compound 3 [PMID: 26789933]', 'CS-3621', 'DB15039', '(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylamino)-2-((4-(6-fluoropyridin-2-yl)phenyl)methyl)-cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one', '(6aR,9aS)-5,6a,7,8,9,9a-Hexahydro-5-methyl-3-(phenylamino)-2-((4-(6-fluoropyridin-2-yl)phenyl)methyl)cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one', 'HY-12501', 'MS-29430', 'A858329', 'Q27454893', '(6AR,9AS)-2-((4-(6-FLUORO-2-PYRIDINYL)PHENYL)METHYL)-5,6A,7,8,9,9AHEXAHYDRO- 5-METHYL-3-(PHENYLAMINO)CYCLOPENT(4,5)IMIDAZO(1,2-A)PYRAZOLO(4,3- E)PYRIMIDIN-4(2H)-ONE', '(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylamino)-2-((4-(6-fluoropyridin-2-yl)phenyl)methyl)-cyclopent[4,5]imidazo-[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one', 'ITI-214 free base;ITI 214 free base', 'J3.605.616I', '1642303-38-5', 'ITI214 free base', 'ITI-214', '1642303-38-5']	507.218287	3.427530000000002	positive	mcebio	pluskal_mce_1D2_E23_id
ULNXAWLQFZMIHX-UHFFFAOYSA-N	ULNXAWLQFZMIHX	CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3cc(-c3cc(N4CCN(C)CC4)ncc3)c2)c(=O)[nH]c(C)c1	CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3cc(-c3cc(N4CCN(C)CC4)ncc3)c2)c(=O)[nH]c(C)c1	GSK343	['GSK343', '1346704-33-3', 'GSK 343', '1-isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide', 'GSK-343', '1-(1-Methylethyl)-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydro-3-pyridinyl)methyl]-6-[2-(4-methyl-1-piperazinyl)-4-pyridinyl]-1H-indazole-4-carboxamide', 'CHEMBL2204995', '1-isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide.', 'N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide', '1-isopropyl-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1H-indazole-4-carboxamide', '1-ISOPROPYL-N-[(6-METHYL-2-OXO-4-PROPYL-1H-PYRIDIN-3-YL)METHYL]-6-[2-(4-METHYLPIPERAZIN-1-YL)PYRIDIN-4-YL]INDAZOLE-4-CARBOXAMIDE', 'compound 6 [PMID 24900432]', 'YSZC352', 'GTPL8240', 'SCHEMBL14716863', 'EX-A244', 'CHEBI:167693', 'HMS3740C09', 'BCP07777', 'WDC70433', 'BDBM50400778', 'MFCD25563250', 'AKOS025405231', 'CS-1626', 'NCGC00351480-11', 'AC-32763', 'AS-16513', 'DA-33588', 'GSK343, >=98% (HPLC)', 'HY-13500', 'N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[2-(4-methyl-1-piperazinyl)-4-pyridinyl]-1H-indazole-4-carboxamide', 'N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-propan-2-ylindazole-4-carboxamide', 'S7164', 'A887827', 'J-006589', 'Q27077897', '1-i-Pr-N-((6-Me-2-oxo-4-propyl-1,2-dihydroPy-3-yl)Me)-6-(2-(4-methylpiperazin-1-yl)Py-4-yl)-1H-indazole-4-carboxamide', 'FT-0767292', 'J3.544.025I', 'GSK343', 'GSK343', '1346704-33-3']	541.316523	3.802220000000002	both	mcebio	pluskal_mce_1D2_E23_id
QXLJOBRSTCFLMC-UHFFFAOYSA-N	QXLJOBRSTCFLMC	N#Cc1cc2cc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c(O)cc2n1Cc1c[nH]nc1	N#Cc1cc2cc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c(O)cc2n1Cc1c[nH]nc1	MI-538	['MI-538', '1857417-10-7', 'CID 117636625', 'CHEMBL3781030', '1H-Indole-2-carbonitrile, 6-hydroxy-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-piperidinyl]methyl]-', '6-hydroxy-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile', '6-hydroxy-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]indole-2-carbonitrile', 'SCHEMBL16156312', 'QXLJOBRSTCFLMC-UHFFFAOYSA-N', 'BDBM50156122', 'AKOS032946261', 'CS-6431', 'MI-538?', 'HY-19810', 'MS-30257', 'G15927', 'J3.605.573A', '6-hydroxy-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amin', 'MI-538', 'MI-538', '1857417-10-7']	566.182413	3.257280000000001	both	mcebio	pluskal_mce_1D2_E24_id
JRZNGLZDQHVIOO-UHFFFAOYSA-N	JRZNGLZDQHVIOO	COc1c(OC)cc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1	COc1c(OC)cc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1	MAC-13243 (free base)	['MAC-13243 (free base)', '762239-61-2', 'MAC-13243', 'CHEMBL1213376', '1-(3,4-Dimethoxyphenethyl)-4-(4-chlorobenzylthio)-1,2,3,6-tetrahydro-1,3,5-triazine', '6-((4-Chlorobenzyl)thio)-3-(3,4-dimethoxyphenethyl)-1,2,3,4-tetrahydro-1,3,5-triazine', 'SCHEMBL14286351', 'BDBM50482422', '6-[(4-chlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine', '1071638-38-4', 'MAC13243', 'MAC13243 HCl', '6-((4-Chlorobenzyl)thio)-3-(3,4-dimethoxyphenethyl)-1,2,3,4-tetrahydro-1,3,5-triazine hydrochloride', '6-((4-Chlorobenzyl)thio)-3-(3,4-dimethoxyphenethyl)-1,2,3,4-tetrahydro-1,3,5-triazine xhydrochloride', '673476-94-3', 'CS-1183', 'CID 2806781', 'DTXSID20384516', 'WSB63838', 'HY-14456A', 'MAC 13243;MAC-13243', 'MS-27959', 'F84905', '6-[(4-chlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride', 'MAC-13243 (free base)', 'MAC13243', '1071638-38-4']	405.127776	2.975060000000001	positive	mcebio	pluskal_mce_1D2_E24_id
BQQYXPHRXIZMDM-UHFFFAOYSA-N	BQQYXPHRXIZMDM	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1	N-Desmethyl Imatinib	['N-Desmethyl Imatinib', '404844-02-6', 'N-Desmethylimatinib', 'Norimatinib', 'N Desmethyl imatinib', 'CGP-74588', 'UNII-6GOH0N63QD', '6GOH0N63QD', 'CGP 74588', 'STI-50900', 'STI-509-00', 'N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide', 'Imatinib metabolite N-Desmethyl Imatinib', 'Benzamide, N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-4-(1-piperazinylmethyl)-', 'CHEMBL2386594', 'N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-(piperazin-1-ylmethyl)benzamide', 'N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide', 'N-Desmethyl Gleevec', 'N-(4-METHYL-3-{[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENYL)-4-(PIPERAZIN-1-YLMETHYL)BENZAMIDE', 'N-[4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-4-(1-piperazinylmethyl)-benzamide', 'SCHEMBL846536', 'CHEMBL3040018', 'DTXSID80193500', 'BQQYXPHRXIZMDM-UHFFFAOYSA-N', 'CHEBI:169508', 'AMY38986', 'CGP74588', 'HY-G0017', 'BDBM50434582', 'MFCD07369291', 'CGP-74588 (N-Desmethyl imatinib)', 'AKOS024573735', 'NCGC00485941-01', 'AC-23925', 'AS-74968', 'n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-4-(piperazin-1-ylmethyl)-benzamide', 'NS00116451', 'Q27264884', 'n-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-4-(1-piperazinylmethyl)benzamide', 'N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-4-piperazin-1-ylmethyl-benzamide', 'FT-0666167', 'Norimatinib; Imatinib metabolite N-Desmethyl imatinib', 'N-Desmethyl Imatinib', 'N-Desmethyl imatinib', '404844-02-6']	479.243359	2.5621400000000003	positive	mcebio	pluskal_mce_1D2_E24_id
DZACSLYTXLZAAF-UHFFFAOYSA-N	DZACSLYTXLZAAF	Cc1c2cc(C#N)[nH]c2ccc1CN1CCC(Nc2c3cc(CC(F)(F)F)sc3ncn2)CC1	Cc1c2cc(C#N)[nH]c2ccc1CN1CCC(Nc2c3cc(CC(F)(F)F)sc3ncn2)CC1	MI-463	['MI-463', '1628317-18-9', '4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile', 'CHEMBL3780895', 'MI463', '4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile', '4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile', 'SCHEMBL16092792', 'DZACSLYTXLZAAF-UHFFFAOYSA-N', 'BCP23982', 'EX-A1849', 'BDBM50455859', 's7816', 'AKOS027423558', 'CCG-269582', 'CS-6219', 'AC-36210', 'BS-15946', 'HY-19809', 'A857526', '4-Methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}-1-piperidinyl)methyl]-1H-indole-2-carbonitrile', '4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H', 'MI-463', 'MI-463', '1628317-18-9']	484.1657	4.077710000000003	both	mcebio	pluskal_mce_1D2_E24_id
HNKGMGPCSSJYOT-UHFFFAOYSA-N	HNKGMGPCSSJYOT	COC(=O)C(O)CCn1cnc2c(N)ncnc21	COC(=O)C(O)CCn1cnc2c(N)ncnc21	DZ2002	['DZ2002', '33231-14-0', 'DZ-2002', '9H-Purine-9-butanoic acid, 6-amino-alpha-hydroxy-, methyl ester', 'methyl 4-(6-aminopurin-9-yl)-2-hydroxybutanoate', '58408S5CB9', 'DZ-2002, (+/-)-', 'methyl 4-(adenin-9-yl)-2-hydroxybutanoate', 'SCHEMBL982326', 'CHEMBL484587', 'UNII-58408S5CB9', 'AKOS030526782', 'CS-3510', 'HY-18620', 'MS-23549', 'C15594', 'methyl 4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoate', 'Q27261550', '9H-Purine-9-butyric acid, 6-amino-alpha-hydroxy-, methyl ester', '9H-PURINE-9-BUTANOIC ACID, 6-AMINO-.ALPHA.-HYDROXY-, METHYL ESTER', '9H-PURINE-9-BUTYRIC ACID, 6-AMINO-.ALPHA.-HYDROXY-, METHYL ESTER', '(rac)-DZ2002', 'DZ2002', 'DZ2002', '33231-14-0']	251.101839	-1.4765299999999988	positive	mcebio	pluskal_mce_1D2_E24_id
LQTWDAYNGMMHLV-UHFFFAOYSA-N	LQTWDAYNGMMHLV	CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3nc(-c3cnc(N4CCN(C)CC4)cc3)c2)c(=O)[nH]c(C)c1	CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3nc(-c3cnc(N4CCN(C)CC4)cc3)c2)c(=O)[nH]c(C)c1	JQEZ5	['JQEZ5', '1913252-04-6', 'JQ-EZ-05', 'N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide', 'CHEMBL4545488', '1-isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', 'JQE5', 'JQEZ-5', 'JQEZ5?', 'GTPL9332', 'JQ-EZ-05 (JQEZ5)', 'SCHEMBL17734431', 'BCP30505', 'EX-A1909', 'BDBM50562605', 'EZ-005', 's8607', 'AKOS037648831', 'CCG-269970', 'CS-8124', 'AC-36242', 'BJ166431', 'BS-15756', 'HY-100846', 'G16197', 'A936383', 'JQEZ-5; JQEZ 5; JQ-EZ-05; JQ-EZ05; JQ-EZ 05', '1-isopropyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide', 'A16961', 'JQEZ5', 'JQEZ5', '1913252-04-6']	542.311772	3.197220000000001	both	mcebio	pluskal_mce_1D2_E24_id
VZAFGXCWAWRULT-KGLIPLIRSA-N	VZAFGXCWAWRULT	CN1CC(Nc2c(Br)c(=O)n(C)nc2)CC(c2ccccc2)C1	CN1C[C@@H](Nc2c(Br)c(=O)n(C)nc2)C[C@@H](c2ccccc2)C1	GSK4028	['GSK4028', '2079886-19-2', 'CHEMBL4096641', '4-Bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one', 'SCHEMBL23682853', 'BDBM50234927', 'AKOS040733324', 'HY-101027A', 'MS-26131', 'CS-0058953', 'G16476', 'GSK4027', 'GSK-4028', 'J3.613.275B', 'GSK4028', 'GSK4028', '2079886-19-2']	376.089873	2.9071700000000016	positive	mcebio	pluskal_mce_1D2_E24_id
FMTVWAGUJRUAKE-UHFFFAOYSA-N	FMTVWAGUJRUAKE	CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1	CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1	MS023	"['MS023', '1831110-54-3', '(2-aminoethyl)(methyl)({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)amine', '1,2-Ethanediamine, N1-methyl-N1-[[4-[4-(1-methylethoxy)phenyl]-1H-pyrrol-3-yl]methyl]-', 'N1-((4-(4-isopropoxyphenyl)-1H-pyrrol-3-yl)methyl)-N1-methylethane-1,2-diamine', ""N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine"", 'N-Methyl-N-({4-[4-(Propan-2-Yloxy)phenyl]-1h-Pyrrol-3-Yl}methyl)ethane-1,2-Diamine', 'MS023 (Compound 3)', 'GTPL8955', 'CHEMBL3901808', 'SCHEMBL22854461', 'BDBM178103', 'BCP17093', 'EX-A1023', 'MFCD29924734', 'MS-023', 's8112', 'AKOS030526675', 'CCG-267354', 'CS-5481', 'AC-33106', 'BS-15663', 'HY-19615', 'M9003', 'A921517', 'Q27087801', '5L6', 'N1-((4-(4-Isopropoxyphenyl)-1H-pyrrol-3-yl)methyl)-N1-methylethane-1,2-diamine dihydrochloride', 'MS023 dihydrochloride', 'DS-001743', 'B0084-470903', '1992047-64-9', 'MS023 (dihydrochloride)', 'MS 023 dihydrochloride', ""N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine;dihydrochloride"", 'HY-19615B', 'AKOS027470267', 'MS-25688', 'CS-0033319', 'N1-Methyl-N1-[[4-[4-(1-methylethoxy)phenyl]-1H-pyrrol-3-yl]methyl]-1,2-ethanediamine dihydrochloride', 'MS023', 'MS023 (dihydrochloride)', '1992047-64-9']"	287.199762	1.96226	missing	mcebio	pluskal_mce_1D2_E24_id
RWLOGRLTDKDANT-TYIYNAFKSA-N	RWLOGRLTDKDANT	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)N=C2c1ccc(Cl)cc1	ARV-825	['ARV-825', '1818885-28-7', '2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-(2-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethoxy)ethoxy)phenyl)acetamide', 'CHEMBL4226052', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide', 'ARV825', 'SCHEMBL17162093', 'RWLOGRLTDKDANT-TYIYNAFKSA-N', 'ARV825; ARV 825', 'BCP19950', 'EX-A2379', 'BDBM50512415', 'NSC789043', 's8297', 'AKOS030526673', 'CS-4776', 'NSC-789043', 'NCGC00483927-01', 'AC-35491', 'BP-27847', 'HY-16954', 'A909166', '2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-(2-(2-(2-(2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)ethoxy)ethoxy)ethoxy)ethoxy)phenyl)acetamide', '2-((S,Z)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-(2-(2-(2-(2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)ethoxy)ethoxy)ethoxy)ethoxy)phenyl)acetamide', '2-[(9S)-7-(4-CHLOROPHENYL)-4,5,13-TRIMETHYL-3-THIA-1,8,11,12-TETRAAZATRICYCLO[8.3.0.0(2),?]TRIDECA-2(6),4,7,10,12-PENTAEN-9-YL]-N-[4-(2-{2-[2-(2-{[2-(2,6-DIOXOPIPERIDIN-3-YL)-1,3-DIOXOISOINDOL-4-YL]AMINO}ETHOXY)ETHOXY]ETHOXY}ETHOXY)PHENYL]ACETAMIDE', 'ARV-825', 'ARV-825', '1818885-28-7']	922.287524	3.918940000000004	both	mcebio	pluskal_mce_1D2_E24_id
JMPJNNOSVCHYOU-UHFFFAOYSA-N	JMPJNNOSVCHYOU	COc1ccc(C2=C(N3CCOCC3)C(=O)N(c3cc(Cl)c(Cl)cc3)C2=O)cc1	COc1ccc(C2=C(N3CCOCC3)C(=O)N(c3cc(Cl)c(Cl)cc3)C2=O)cc1	RI-2	['RI-2', '1417162-36-7', '1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione', 'CHEMBL2316726', '1-(3,4-DICHLOROPHENYL)-3-(4-METHOXYPHENYL)-4-MORPHOLINO-1H-PYRROLE-2,5-DIONE', '1H-Pyrrole-2,5-dione, 1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-morpholinyl)-', '1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-(morpholin-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione', '1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-(morpholin-4-yl)pyrrole-2,5-dione', 'JMPJNNOSVCHYOU-UHFFFAOYSA-N', 'C21H18Cl2N2O4', 'RI 2', 'SCHEMBL15758872', 'BCP15320', 'EX-A2255', 'BDBM50424495', 'AKOS026750570', '1-(3,4-Dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-morpholinyl)-1H-pyrrole-2,5-dione', 'AC-35416', 'AS-16751', 'HY-16904', 'C14735', 'A900314', '1-(3,4-Dichloro-phenyl)-3-(4-methoxy-phenyl)-4-morpholin-4-yl-pyrrole-2,5-dione', '1-(3,4-Dichlorophenyl)-3-morpholino-4-(4-methoxyphenyl)-1H-pyrrole-2,5-dione', 'RI-2', 'RI-2', '1417162-36-7']	432.064362	2.720970000000001	missing	mcebio	pluskal_mce_1D2_E24_id
ZWPRRQZNBDYKLH-VIFPVBQESA-N	ZWPRRQZNBDYKLH	NC(CC(=O)N1CCc2c(C1)nc(C(F)(F)F)nc2C(F)(F)F)CN1CC(F)(F)CCC1=O	N[C@@H](CC(=O)N1CCc2c(C1)nc(C(F)(F)F)nc2C(F)(F)F)CN1CC(F)(F)CCC1=O	Gemigliptin	['Gemigliptin', '911637-19-9', 'Gemigliptin [INN]', 'LC15-0444', 'Gemigliptin Hydrochloride', '5DHU18M5D6', '(S)-1-(2-amino-4-(2,4-bis(trifluoromethyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-4-oxobutyl)-5,5-difluoropiperidin-2-one', 'LC-15-0444', '911637-19-9 (free base)', 'LC-150444', '2-Piperidinone, 1-((2S)-2-amino-4-(5,8-dihydro-2,4-bis(trifluoromethyl)pyrido(3,4-d)pyrimidin-7(6H)-yl)-4-oxobutyl)-5,5-difluoro-', 'Pyrido(3,4-d)pyrimidine, 7-((3S)-3-amino-4-(5,5-difluoro-2-oxo-1-piperidinyl)-1-oxobutyl)-5,6,7,8-tetrahydro-2,4-bis(trifluoromethyl)-', '1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one', 'UNII-5DHU18M5D6', 'Gemigliptin (prop.INN)', 'GEMIGLIPTIN [WHO-DD]', '(S)-1-(2-Amino-4-(2,4-bis(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-7(8H)-yl)-4-oxobutyl)-5,5-difluoropiperidin-2-one', 'SCHEMBL1262740', 'CHEMBL3707235', 'CHEBI:134731', 'ZWPRRQZNBDYKLH-VIFPVBQESA-N', 'DTXSID501030150', 'AKOS025290873', 'DB12412', 'AS-75936', 'HY-14892', 'CS-0003618', 'NS00072914', 'D10502', 'A854536', 'Q5530612', '1-((2S)-2-AMINO-4-(2,4-BIS(TRIFLUOROMETHYL)-5,8-DIHYDROPYRIDO(3,4-D)PYRIMIDIN-7(6H)-YL)-4-OXOBUTYL)-5,5-DIFLUOROPIPERIDIN-2-ONE', '1-((2S)-2-Amino-4-(2,4-bis(trifluoromethyl)-5,8-dihydropyrido(3,4-d)pyrimidin-7(6H)-yl)-4-oxobutyl-5,5-difluoropiperidin-2-one', '1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxo-butyl]-5,5-difluoro-piperidin-2-one', '1374639-74-3', 'Gemigliptin (tartrate)', 'Gemigliptin tartrate', 'Gemigliptin tartrate [WHO-DD]', '58M64DC7Z4', '1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid', '2-Piperidinone, 1-((2S)-2-amino-4-(5,8-dihydro-2,4-bis(trifluoromethyl)pyrido(3,4-d)pyrimidin-7(6H)-yl)-4-oxobutyl)-5,5-difluoro-, (2R,3R)-2,3-dihydroxybutanedioate', 'Gemigliptin (2R,3R)-2,3-dihydroxybutanedioate', 'UNII-58M64DC7Z4', 'HY-14892A', 'AKOS032950006', 'MS-30908', 'CS-0041582', 'Gemigliptin (2R,3R)-2,3-ihydroxybutanedioat', 'Gemigliptin Tartrate(911637-19-9 free base)', 'LC15-0444 (tartrate)', 'Gemigliptin', 'Gemigliptin (tartrate)', '1374639-74-3']	489.141101	2.1551600000000004	missing	mcebio	pluskal_mce_1D2_F1_id
MFFBXYNKZHTCEY-UHFFFAOYSA-N	MFFBXYNKZHTCEY	O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1	O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1	Taprenepag	['Taprenepag', '752187-80-7', 'CP-544326', 'CP 544326', 'CP544326', '2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid', '9CD894KUMJ', 'PF 04217329', '2-(3-((N-(4-(1H-pyrazol-1-yl)benzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic acid', '2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid', 'Taprenepag [USAN:INN]', 'UNII-9CD894KUMJ', 'ACETIC ACID, (3-((((4-(1H-PYRAZOL-1-YL)PHENYL)METHYL)(3-PYRIDINYLSULFONYL)AMINO)METHYL)PHENOXY)-', 'acetic acid, [3-[[[[4-(1H-pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]phenoxy]-', 'TAPRENEPAG [INN]', 'Taprenepag (USAN/INN)', 'TAPRENEPAG [USAN]', 'TAPRENEPAG [WHO-DD]', 'Taprenepag(CP-544326)?', 'GTPL5816', 'SCHEMBL3318549', 'CHEMBL2107783', 'DTXSID00226187', 'EX-A941', 'BCP17228', 'BCP24232', 'CFB18780', 'BDBM50016953', 'MFCD18633300', 'AKOS030632799', 'CS-5590', 'DB12623', 'AC-36845', 'AS-76944', 'HY-14899', 'NS00072952', 'PF04217329', 'D09968', 'A858259', 'J-690347', 'Q27088938', '2-(3-((N-(4-(1H-pyrazol-1-yl)benzyl)pyridine-3-sulfonamido)methyl)phenoxy)aceticacid', '2-(3-((((4-(1H-pyrazol-1-yl)phenyl)methyl)(pyridin-3-ylsulfonyl)amino) methyl)phenoxy)acetic acid', '2-(3-((N-((4-(1H-PYRAZOL-1-YL)PHENYL)METHYL)PYRIDINE-3-SULFONAMIDO)METHYL)PHENOXY)ACETIC ACID', '2-(3-{[{[4-(1H-Pyrazol-1-yl)phenyl]methyl}(pyridin-3-ylsulfonyl)amino]methyl}phenoxy)acetic acid', '2-[3-[[[[4-(1H-Pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]phenoxy]acetic acid; CP 544326', 'Acetic acid, 2-(3-((((4-(1H-pyrazol-1-yl)phenyl)methyl)(3-pyridinylsulfonyl)amino) methyl)phenoxy)-', 'ACETIC ACID, 2-(3-((((4-(1H-PYRAZOL-1-YL)PHENYL)METHYL)(3-PYRIDINYLSULFONYL)AMINO)METHYL)PHENOXY)-', 'GNO', 'Taprenepag(CP-544326)', 'CP-544326;CP544326;CP 544326', 'Taprenepag', 'Taprenepag', '752187-80-7']	478.131091	2.251950000000001	both	mcebio	pluskal_mce_1D2_F1_id
YVPGZQLRPAGKLA-UHFFFAOYSA-N	YVPGZQLRPAGKLA	Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1	Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1	N6022	['N6022', '1208315-24-5', '3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid', 'N-6022', '3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid', '80LIU5P95D', 'CHEMBL1738699', '3-{1-(4-Carbamoyl-2-Methylphenyl)-5-[4-(1h-Imidazol-1-Yl)phenyl]-1h-Pyrrol-2-Yl}propanoic Acid', 'UNII-80LIU5P95D', 'N 6022', 'YVPGZQLRPAGKLA-UHFFFAOYSA-N', '3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoic acid', 'SCHEMBL244480', 'EX-A343', 'DTXSID801025710', 'HMS3653J15', 'HMS3746K09', 'BCP09367', 'BDBM50354475', 's7589', 'AKOS030526322', 'CCG-268815', 'CS-2034', 'DB12206', 'SB19680', 'NCGC00378558-04', 'AC-33166', 'BS-14950', 'DA-47186', 'HY-14984', 'NS00072878', 'SW219745-1', 'N6022?', 'N-6022;N 6022', 'J-690065', 'Q27269159', '1-[4-(aminocarbonyl)-2-methylphenyl]-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrole-2-propanoic acid', '3-[1-(4-CARBAMOYL-2-METHYLPHENYL)-5-[4-(IMIDAZOL-1-YL)PHENYL]PYRROL-2-YL]PROPANOIC ACID', 'FT-0700115', 'N 6022;N-6022', 'N6022', 'N6022', '1208315-24-5']	414.169191	2.83035	positive	mcebio	pluskal_mce_1D2_F1_id
YLFZHHDVRSYTKT-NRFANRHFSA-N	YLFZHHDVRSYTKT	CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1	CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1	Firategrast	"['Firategrast', '402567-16-2', 'SB-683699', 'Firategrast (USAN)', 'Firategrast [USAN]', 'OJY3SK9H5F', 'SB683699', '(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid', ""(2S)-2-((2,6-Difluorobenzoyl)amino)-3-(4'-(ethoxymethyl)-2',6'-dimethoxybiphenyl-4- yl)propanoic acid"", 'UNII-OJY3SK9H5F', 'Firategrast [USAN:INN]', 'SB 683699', 'FIRATEGRAST [INN]', 'Firategrast; SB683699', 'FIRATEGRAST [WHO-DD]', 'Firategrast(SB-683699)', 'SCHEMBL918399', 'Firategrast(SB-683699)?', 'CHEMBL2104967', 'GTPL11486', 'DTXSID00433031', 'YLFZHHDVRSYTKT-NRFANRHFSA-N', 'BCP18576', 'EX-A2303', 'CS-1642', 'DB12732', 'NCGC00390603-01', ""(1,1'-Biphenyl)-4-propanoic acid, alpha-((2,6-difluorobenzoyl)amino)-4'-(ethoxymethyl)- 2',6'-dimethoxy-, (alphaS)-"", 'AC-30127', 'HY-14951', 'MS-29274', 'NS00071904', 'D06590', 'SB-683699; T-0047', 'Q27285695', 'SB-683699; SB 683699; SB683699; T-0047; T 0047; T0047', ""(1,1'-BIPHENYL)-4-PROPANOIC ACID, .ALPHA.-((2,6-DIFLUOROBENZOYL)AMINO)-4'(ETHOXYMETHYL)-2',6'-DIMETHOXY-,(.ALPHA.S)-"", ""(1,1'-Biphenyl)-4-propanoic acid, alpha-((2,6-difluorobenzoyl)amino)-4'(ethoxymethyl)-2',6'-dimethoxy-,(alphaS)-"", ""(1,1'-Biphenyl)-4-propanoic acid, alpha-((2,6-difluorobenzoyl)amino)-4'-(ethoxymethyl)-2',6'-dimethoxy-, (alphaS)-"", '(2S)-2-[(2,6-difluorophenyl)formamido]-3-{4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl}propanoic acid', ""(2S)-2-{[(2,6-difluorophenyl)carbonyl]amino}-3-[4'-[(ethyloxy)methyl]-2',6'-bis(methyloxy)-4-biphenylyl]propanoic acid"", ""(alphaS)-alpha-[(2,6-difluorobenzoyl)amino]-4'-ethoxymethyl-2',6'-dimethoxy(1,1'-biphenyl)-4-propionic acid"", 'Firategrast', 'Firategrast', '402567-16-2']"	499.180644	3.1422300000000014	both	mcebio	pluskal_mce_1D2_F1_id
DOCINCLJNAXZQF-LBPRGKRZSA-N	DOCINCLJNAXZQF	CC(Nc1c2[nH]cnc2ncn1)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1	C[C@H](Nc1c2[nH]cnc2ncn1)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1	Acalisib	['Acalisib', '870281-34-8', 'Acalisib (GS-9820)', 'GS-9820', 'Acalisib [INN]', 'CAL-120', 'OVW60IDW1D', 'CAL120', 'GS9820', '6-Fluoro-3-phenyl-2-((1S)-1-(7H-purin-6-ylamino)ethyl)quinazolin-4(3H)-one', '6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one', '(S)-2-(1-((7H-purin-6-yl)amino)ethyl)-6-fluoro-3-phenylquinazolin-4(3H)-one.', 'UNII-OVW60IDW1D', 'ACALISIB [WHO-DD]', 'SCHEMBL356539', 'CHEMBL4303323', 'SCHEMBL17518095', 'GTPL10096', 'CAL 120', 'BDBM217352', 'BCP13804', 'EX-A2199', 's5818', 'Acalisib; GS-9820; CAL-120', 'AKOS030526955', 'CS-5556', 'DB15407', 'GS 9820', 'NCGC00408915-01', 'NCGC00408915-02', 'AC-35977', 'BS-17755', 'HY-12644', 'C76844', 'Q27285873', '(S)-2-(1-((9H-Purin-6-yl)amino)ethyl)-6-fluoro-3-phenylquinazolin-4(3H)-one', '(S)-2-(1-(9H-Purin-6-ylamino)ethyl)-6-fluoro-3-phenylquinazolin-4(3H)-one', '6-fluoro-3-phenyl-2-[(1s)-1-(9h-purin-6-ylamino) ethyl]-4(3h)-quinazolinone', '6-fluoro-3-phenyl-2-[(1S)-1-[(9H-purin-6-yl)amino]ethyl]-3,4-dihydroquinazolin-4-one', 'A14441', 'GS-9820; CAL-120', 'Acalisib', 'Acalisib', '870281-34-8']	401.140036	2.7819200000000013	both	mcebio	pluskal_mce_1D2_F1_id
UGJHKPQUMUDIQJ-ZFGGDYGUSA-N	UGJHKPQUMUDIQJ	C#CCOCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2c(C)ncs2)cc1)C(C)(C)C	C#CCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2c(C)ncs2)cc1)C(C)(C)C	VH 032, propargyl	['VH 032, propargyl', '2098799-78-9', '(S,R,S)-AHPC-propargyl', '(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-prop-2-ynoxyacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', 'VHL ligand 7', '(2S,4R)-1-((S)-3,3-Dimethyl-2-(2-(prop-2-yn-1-yloxy)acetamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', '(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-(prop-2-yn-1-yloxy)acetamido]butanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide', '(S,R,S)-AHPC-acetamido-O-propargyl', 'AKOS037653436', 'HY-126456', 'CS-0104594', 'G17256', 'VH032-propargyl', 'VH032-propargyl; VHL ligand 7', 'VH 032, propargyl', '(S,R,S)-AHPC-propargyl', '2098799-78-9']	526.224991	1.3877800000000018	both	mcebio	pluskal_mce_1D2_F1_id
RNOJGTHBMJBOSP-KRWDZBQOSA-N	RNOJGTHBMJBOSP	CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	R(+)-IAA-94	['R(+)-IAA-94', '54197-31-8', 'R(+)-Methylindazone', '(S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid', '53108-01-3', 'Indanyloxyacetic acid', 'CBiol_001794', '2-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]acetic acid', 'CHEBI:34794', 'IAA 94/95; Indanyloxyacetic acid 94; MK 473', 'AC1LCVGT', 'R-(+)-laa-94', 'Lopac0_000674', 'BSPBio_001355', 'KBioGR_000075', 'KBioSS_000075', 'CHEMBL1406302', 'KBio2_000075', 'KBio2_002643', 'KBio2_005211', 'KBio3_000149', 'KBio3_000150', 'DTXSID40349647', '2-[[(2R)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]acetic acid', 'Bio1_000080', 'Bio1_000569', 'Bio1_001058', 'Bio2_000075', 'Bio2_000555', 'HMS1361D17', 'HMS1791D17', 'HMS1989D17', 'HMS3262G09', 'HMS3402D17', 'Tox21_500674', 'CCG-204760', 'LP00674', 'SB49372', 'SDCCGSBI-0050653.P002', 'IDI1_033825', 'NCGC00094034-01', 'NCGC00094034-02', 'NCGC00094034-03', 'NCGC00094034-04', 'NCGC00094034-05', 'NCGC00094034-06', 'NCGC00094034-07', 'NCGC00261359-01', 'EU-0100674', 'I-117', 'F50323', 'R(+)-Methylindazone; Indanyloxyacetic acid 94', 'SR-01000075322', 'SR-01000075322-1', 'BRD-K85383046-001-02-5', '2-[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-indan-5-yl]oxyacetic acid', '(S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)aceticacid', '(S)-2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yloxy)acetic acid', 'R(+)-[(6,7-Dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)-oxy]acetic acid', 'IAA-94', 'R(+)-IAA-94', 'R(+)-IAA-94', '54197-31-8']	356.058214	3.8202700000000025	negative	mcebio	pluskal_mce_1D2_F1_id
YQMRQLBCUBZXEP-UHFFFAOYSA-N	YQMRQLBCUBZXEP	CC(C)n1c(CO)nc2c1cc(-c1nc(Nc3ncc(CN4CCNCC4)cc3)ncc1F)cc2F	CC(C)n1c(CO)nc2c1cc(-c1nc(Nc3ncc(CN4CCNCC4)cc3)ncc1F)cc2F	Abemaciclib metabolite M18	['Abemaciclib metabolite M18', 'LSN3106729 (hydrochloride)', 'CDK ligand for PROTAC', 'AKOS040732764', 'HY-126534', 'CS-0105138', 'Abemaciclib metabolite M18', 'LSN3106729 (hydrochloride)', None]	494.235414	1.70942	positive	mcebio	pluskal_mce_1D2_F1_id
YCMNFTXISHKEBZ-UHFFFAOYSA-N	YCMNFTXISHKEBZ	O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1	O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1	Iodonitrotetrazolium	['Iodonitrotetrazolium', 'CHEBI:75422', '2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium', '2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium', 'SCHEMBL3671705', 'SCHEMBL9511813', 'CHEMBL1182906', 'DTXSID70861827', 'SMSSF-0625700', 'STL350584', 'AMS_CNC_ID-12267022', 'AKOS015955323', 'NCGC00388136-02', 'Q6062288', '3-(4-iodophenyl)-2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium', '3-(p-Iodophenyl)-2-(p-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium', '146-68-9', 'INT', 'Iodonitrotetrazolium chloride', '2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazolium chloride', 'Iodonitrotetrazolium violet', 'Iodonitrotetrazolium purple', 'Iodonitro tetrazolium', 'p-Iodonitrotetrazolium Violet', 'MFCD00011961', 'XY3JA5594E', 'CHEBI:75421', '3-(4-iodophenyl)-2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium chloride', 'NSC-89168', '2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-phenyltetrazolium chloride', '2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium chloride', '2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;chloride', '2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-(phenyl)-2H-tetrazolium', '2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-tetrazol-3-ium chloride', '2H-Tetrazolium, 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-, chloride (1:1)', 'CCRIS 4228', 'EINECS 205-676-2', 'NSC 89168', '2H-Tetrazolium, chloride', 'UNII-XY3JA5594E', 'iodonitrotetra-zolium chloride', 'SCHEMBL170315', 'CHEMBL272094', 'DTXSID30932744', 'AMY27031', 'NSC27620', 'NSC89168', 'NSC 27620', 'NSC-27620', '2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium chloride', 'AKOS004901455', 'AKOS024370367', 'HY-15920', 'LS-14695', 'SY073030', 'FT-0608650', 'I0067', 'I0781', 'D87995', 'I-7630', 'I-7650', 'J-100184', 'Q15411024', 'p-Iodonitrotetrazolium VioletIodonitrotetrazolium chloride', 'Iodonitrotetrazolium Chloride, p-Iodonitrotetrazolium violet', '2-(4-Iodophenyl)-3-(4-nitrophenyl)-5- phenyltetrazolium chloride', '2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;chloride', '2-(p-iodophenyl)-3-(p-nitrophenyl)-5-phenyl tetrazolium chloride', '2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-(phenyl)-2H-tetrazolium chloride', '2H-Tetrazolium, 2-(p-iodophenyl)-3-(p-nitrophenyl)-5-phenyl-, chloride', '3-(P-NITROPHENYL)-2-(P-IODOPHENYL)-5-PHENYLTETRAZOLIUM CHLORIDE', '2-(4-Iodophenyl)-3-(4-Nitrophenyl)-5-Phenyl-1,3,4-Triaza-2-Azoniacyclopenta-1,4-Diene Chloride', '298-94-2', 'Iodonitrotetrazolium chloride; p-Iodonitrotetrazolium Violet', 'Iodonitrotetrazolium', 'INT', '146-68-9']	470.010849	2.5831500000000007	both	mcebio	pluskal_mce_1D2_F1_id
ZPMNHBXQOOVQJL-UHFFFAOYSA-N	ZPMNHBXQOOVQJL	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	Prucalopride	['Prucalopride', '179474-81-8', 'Motegrity', 'resotrans', '4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide', 'UNII-0A09IUW5TP', 'R093877', '0A09IUW5TP', '4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-7-benzofurancarboxamide', '4-Amino-5-chloro-N-(1-(3-methoxypropyl)piperidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide', 'DTXSID5057670', 'R-093877', 'CHEMBL117287', 'DTXCID2031459', '179474-81-8 (free base)', 'MFCD09837787', '4-amino-5-chloro-N-(1-(3-methoxypropyl)-4-piperidinyl)-2,3-dihydro-1-benzofuran-7-carboxamide', 'PRUCALOPRIDE (MART.)', 'PRUCALOPRIDE [MART.]', '4-Amino-5-chloro-2,3-dihydro-N-(1-(3-methoxypropyl)-4-piperidyl)-7-benzofurancarboxamide', '7-Benzofurancarboxamide, 4-amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-', 'prucalopridum', 'Prucaloprida', 'Prucalopride?', 'R-93877', 'Prucalopride [USAN:INN:BAN]', '4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidyl]-7-benzofurancarboxamide', 'PRUCALOPRIDE [MI]', 'Prucalopride (USAN/INN)', 'PRUCALOPRIDE [INN]', 'PRUCALOPRIDE [USAN]', 'SCHEMBL16952', 'GTPL243', 'PRUCALOPRIDE [WHO-DD]', 'PRUCALOPRIDE [EMA EPAR]', 'A06AX05', 'CHEBI:135552', 'BCPP000099', 'HMS3651F04', 'HMS3748M09', 'HMS3884P20', 'BCP02177', 'EX-A1333', 'Tox21_113885', 'BDBM50122872', 's2875', 'AKOS015951096', 'AM84628', 'CCG-268257', 'DB06480', 'PB31402', '4-amino-5-chloro-N-[1-(3-methoxypropyl)-4-piperidyl]-2,3-dihydrobenzofuran-7-carboxamide', 'NCGC00253867-01', 'NCGC00253867-02', 'AC-23945', 'AS-19549', 'HY-14151', 'SY097702', 'CAS-179474-81-8', 'NS00040685', 'P2467', 'SW219198-2', 'A25458', 'D09205', 'Q68484', 'EN300-7393093', 'L000891', 'SR-01000945275', 'SR-01000945275-1', '4-Amino-5+K445-chloro-2,3-dihydro-benzofuran-7-carboxylic acid [1-(3-methoxy-propyl)-piperidin-4-yl]-amide', '4-Amino-5-chloro-2,3-dihydro-benzofuran-7-carboxylic acid [1-(3-methoxy-propyl)-piperidin-4-yl]-amide', 'FT-0674128', '179474-85-2', 'Prucalopride (succinate)', 'Prucalopride succinate', 'Resolor', 'Prucalopride Succinat', 'R-108512', 'BUTANEDIOIC ACID 4-AMINO-5-CHLORO-2,3-DIHYDRO-N-[1-(3-METHOXYPROPYL)-4-PIPERIDINYL]-7-BENZOFURANCARBOXAMIDE', 'Prucalopride succinate [USAN]', 'Prucalopride (as succinate)', '4V2G75E1CK', '179474-85-2 (Succinate)', '4-amino-5-chloro-N-(1-(3-methoxypropyl)piperidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide succinate', 'Prucalopride succinate (USAN)', 'resotran', '4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;butanedioic acid', 'Resolor (TN)', 'UNII-4V2G75E1CK', 'Resolor Succinate', 'Motegrity (TN)', 'Prucalopridesuccinate', 'R 108512', 'MLS006011219', 'SCHEMBL1230437', 'CHEMBL2105748', 'DTXSID701027749', 'HMS3652B21', 'HMS3885J13', 'BCP09320', 'MFCD00948731', 's4247', 'AKOS015994741', 'PRUCALOPRIDE SUCCINATE [MART.]', 'CCG-269590', 'CS-3907', 'KS-1283', 'PRUCALOPRIDE SUCCINATE [WHO-DD]', '4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide,butanedioic acid', 'AC-29960', 'Butanedioic acid 4-amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-7-benzofurancarb', 'HY-12694', 'SMR004702981', 'DB-065276', 'PRUCALOPRIDE SUCCINATE [ORANGE BOOK]', 'FT-0745512', 'SW219198-1', 'D10152', 'A812449', 'J-519956', 'Q27260539', 'B0084-470898', 'Prucalopride', 'Prucalopride (succinate)', '179474-85-2']	367.166269	1.1353600000000004	positive	mcebio	pluskal_mce_1D2_F2_id
VYMILMYEENZHAR-UHFFFAOYSA-N	VYMILMYEENZHAR	COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc(Cl)ccc2)cc1	COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc(Cl)ccc2)cc1	486427-17-2	['486427-17-2', 'CIQ', '(3-chlorophenyl)(6,7-dimethoxy-1-((4-methoxyphenoxy)methyl)-3,4-dihydroisoquinolin-2(1H)-yl)methanone', 'CHEMBL2397100', '(3-chlorophenyl)[3,4-dihydro-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-2(1H)-isoquinolinyl]methanone', '(3-Chlorophenyl)[3,4-dihydro-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-2(1H)-isoquinolinyl]-methanone', '(3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone', 'CID 4231127', 'CIQ?', 'C26H26ClNO5', 'Oprea1_287445', 'SCHEMBL7895807', 'EX-A588', 'BCP14821', 'BDBM50436060', 'HB0197', 'MFCD04411904', 'AKOS002095855', 'AKOS021662959', 'CCG-222558', 'CS-4969', 'NCGC00370786-06', '(3-Chlorophenyl) [3,4-dihydro-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-2(1H)-isoquinolinyl]methanone', '(3-chlorophenyl)-[(1R)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]me', 'AC-35286', 'DA-42329', 'HY-18699', 'MS-28635', 'A871894', 'SR-01000568996', 'J-690307', 'SR-01000568996-1', 'F0535-0139', '(3-chlorophenyl)(6,7-dimethoxy-1-((4-methoxyphenoxy)methyl)-3,4-dihydroisoquinolin-2(1 h)-yl)methanone', '2-(3-chlorobenzoyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline', 'FT-0700317', '486427-17-2', 'CIQ', '486427-17-2']	467.149951	3.170630000000002	positive	mcebio	pluskal_mce_1D2_F2_id
XSDQTOBWRPYKKA-UHFFFAOYSA-N	XSDQTOBWRPYKKA	NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1	NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1	AMILORIDE	['AMILORIDE', '2609-46-3', 'Amipramidin', 'Guanamprazin', 'Guanamprazine', 'Amipramizid', 'Midamor', 'Amilorida', 'Amipramizide', '3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide', 'Amiloridum', 'Amyloride', 'Amiclaran', 'Amiloridum [INN-Latin]', 'Amilorida [INN-Spanish]', 'N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide', 'N-Amidino-3,5-diamino-6-chlorpyrazincarboxamid', 'CCRIS 6545', 'UNII-7DZO8EB0Z3', 'Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-', '3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide', 'EINECS 220-024-7', '7DZO8EB0Z3', 'Amiloride (INN)', 'CHEBI:2639', 'DTXSID9043853', '3,5-Diamino-N-(aminoiminomethyl)-6-chloropyrazinecarboxamide', 'MK-870', 'CHEMBL945', '137053-86-2', 'DTXCID7023853', 'NCGC00015089-08', 'AMILORIDE [INN]', 'Amiloridum (INN-Latin)', 'Amilorida (INN-Spanish)', 'Amiloride [INN:BAN]', 'AMIPRAMIDINE', '3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide', 'Amiclaran (TN)', 'CAS-2609-46-3', 'Amilorid', 'AmilorideHCl', '3,5-diamino-N-(amino(imino)methyl)-6-chloropyrazine-2-carboxamide', 'Amikal (Hydrochloride dihydrate)', 'Midamor (Hydrochloride dihydrate)', 'MK-870 (Hydrochloride dihydrate)', 'Amipramidin, Midamor', 'N-amidino-3,5-diamino-6-chloro-2-pyrazinecarboxamide', 'Spectrum_000034', 'Tocris-0890', '1f5l', 'AMILORIDE [MI]', 'Prestwick0_000007', 'Prestwick1_000007', 'Prestwick2_000007', 'Prestwick3_000007', 'Spectrum2_000118', 'Spectrum3_000293', 'Spectrum4_000132', 'Spectrum5_000776', 'AMILORIDE [VANDF]', 'Lopac-A-7410', 'AMILORIDE [WHO-DD]', 'Lopac0_000111', 'SCHEMBL27562', 'BSPBio_000013', 'BSPBio_001572', 'BSPBio_001826', 'KBioGR_000292', 'KBioGR_000544', 'KBioSS_000292', 'KBioSS_000394', 'MLS001060798', 'BIDD:GT0466', 'DivK1c_000182', 'SPBio_000136', 'SPBio_001934', 'BPBio1_000015', 'GTPL2421', 'BCBcMAP01_000101', 'BDBM16173', 'KBio1_000182', 'KBio2_000292', 'KBio2_000394', 'KBio2_002860', 'KBio2_002962', 'KBio2_005428', 'KBio2_005530', 'KBio3_000583', 'KBio3_000584', 'KBio3_001326', 'C03DB01', 'NINDS_000182', 'Bio1_000359', 'Bio1_000848', 'Bio1_001337', 'Bio2_000292', 'Bio2_000772', 'HMS1791O14', 'HMS1989O14', 'HMS2089H05', 'HMS2213E05', 'HMS3355K04', 'BCP16815', 'HY-B0285', 'Tox21_110080', 'AKOS015961348', 'Tox21_110080_1', 'CCG-204206', 'DB00594', 'SB74937', 'SDCCGSBI-0050099.P005', 'IDI1_000182', 'IDI1_034042', 'NCGC00015089-01', 'NCGC00015089-02', 'NCGC00015089-03', 'NCGC00015089-04', 'NCGC00015089-05', 'NCGC00015089-06', 'NCGC00015089-07', 'NCGC00015089-09', 'NCGC00015089-11', 'NCGC00015089-12', 'NCGC00015089-13', 'NCGC00015089-14', 'NCGC00015089-15', 'NCGC00015089-16', 'NCGC00015089-17', 'NCGC00015089-24', 'NCGC00024443-02', 'NCGC00024443-05', 'NCGC00024443-06', 'NCGC00024443-07', 'NCGC00024443-09', 'AC-13631', 'LS-13128', 'SMR000486264', '(3,5-Diamino-6-chloropyrazinoyl)guanidine', 'SBI-0050099.P004', 'N-amidino-3,5-diamino-6-chloropyrazinamide', 'AB00053415', 'NS00002250', 'C06821', 'D07447', 'EN300-149459', 'AB00053415-24', 'AB00053415-25', 'AB00053415_26', 'AB00053415_27', 'AB00053415_28', 'Q419995', 'J-016249', 'BRD-K97181089-003-02-3', 'BRD-K97181089-310-03-0', 'N-amidino 3,5-diamino-6-chloro-2-pyrazinecarboxamide', 'F2173-0531', 'N-(3,5-Diamino-6-chloro-pyrazine-2-carbonyl)-guanidine', '3,5-diamino-N-carbamimidoyl-6-chloro-pyrazine-2-carboxamide', '3, 5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide', '3,5-diamino-6-chloro-N-(diaminomethylene)pyrazinamide;hydrochloride', 'ACT05635', 'ACT05652', 'BBL028157', 'STL373007', 'FT-0703177', '17440-83-4', 'Amiloride hydrochloride dihydrate', 'Amiloride HCl dihydrate', 'Modamide', 'Amilorid hydrochlorid-2-wasser', 'Amiloride hydrochloride [USAN:USP]', 'CHEBI:2640', 'FZJ37245UC', 'MK-870 hydrochloride dihydrate', 'N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride dihydrate', 'N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide monohydrochloride dihydrate', 'NSC-755847', 'Nirulid', 'Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-, monohydrochloride dihydrate', '2-?Pyrazinecarboxamide, 3,?5-?diamino-?N-?(aminoiminomethyl)?-?6-?chloro-?, hydrochloride, hydrate (1:1:2)', '3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide hydrochloride dihydrate', 'Anhydrous Amiloride Hydrochloride', 'Amiloride hydrochloride [USAN]', 'MK 870', 'UNII-FZJ37245UC', 'Amiprazidine', '3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide;dihydrate;hydrochloride', 'Prestwick_15', 'Midamor (TN)', 'Guanamprazine dihydrate', 'Amiloridi hydrochloridum', 'Amiloride hydrochloride (USP)', 'Amiloride hydrochloride dehydrate', 'CHEMBL1398126', 'Amiloride for peak identification', 'HY-B0285B', 'DTXSID80169826', 'Amipramidin hydrochloride dihydrate', 'HMS1568A15', 'MFCD00211292', 's2560', 'AKOS015994750', 'AMILORIDE HYDROCHLORIDE [MART.]', 'AMILORIDE HYDROCHLORIDE [VANDF]', 'CCG-220007', 'CS-8162', 'KS-5132', 'NSC 755847', '3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;dihydrate;hydrochloride', '3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide dihydrate hydrochloride', 'AMILORIDE HYDROCHLORIDE [USP-RS]', 'NCGC00017086-01', 'CAS-17440-83-4', 'A3951', 'AMILORIDE HYDROCHLORIDE [EP IMPURITY]', 'AMILORIDE HYDROCHLORIDE [ORANGE BOOK]', 'FT-0689194', 'SW196333-5', 'AMILORIDE HYDROCHLORIDE DIHYDRATE [MI]', 'AMILORIDE HYDROCHLORIDE [USP MONOGRAPH]', 'D00649', 'D87944', 'EN300-119533', 'A907710', 'AMILORIDE HYDROCHLORIDE DEHYDRATE [WHO-IP]', 'AMILORIDE HYDROCHLORIDE DIHYDRATE [WHO-DD]', 'HYDRO-RIDE COMPONENT AMILORIDE HYDROCHLORIDE', 'MODURETIC COMPONENT AMILORIDE HYDROCHLORIDE', 'J-010987', 'AMILORIDE HYDROCHLORIDE COMPONENT OF HYDRO-RIDE', 'AMILORIDE HYDROCHLORIDE COMPONENT OF MODURETIC', 'Q27105756', 'AMILORIDE HYDROCHLORIDE DIHYDRATE [EP MONOGRAPH]', 'Z1541632803', '3,5-Diamino-N-(aminoiminomethyl)-6-chloropyrazine-carboxamide hydrochloride', '3,5-Diamino-N-(aminomethyl)-6-chloropyrazine carboxamide hydrochloride dihydrate', 'Amiloride Hydrochloride Dihydrate 1.0 mg/ml in Methanol (as anhydrous free base)', 'Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-,monohydrochloride', 'AMILORIDE', 'Amiloride hydrochloride dihydrate', '17440-83-4']	229.047886	-2.1079300000000005	both	mcebio	pluskal_mce_1D2_F2_id
MDKGKXOCJGEUJW-UHFFFAOYSA-N	MDKGKXOCJGEUJW	CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1	CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1	suprofen	['suprofen', '40828-46-4', 'Profenal', 'Sutoprofen', 'Maldocil', 'Suprol', 'p-2-Thenoylhydratropic acid', 'Masterfen', 'Sulproltin', 'Suprofene', 'Suprofenum', 'Srendam', 'Topalgic', '4-(2-Thenoyl)hydratropsaeure', 'Suprocil', 'Suprofene [INN-French]', 'Suprofenum [INN-Latin]', 'racemic suprofen', 'TN-762', '2-(4-(2-Thenoyl)phenyl)propionsaeure', 'p-(2-thenoyl)hydratropic acid', 'Suprofen (Profenal)', '2-(4-(thiophene-2-carbonyl)phenyl)propanoic acid', '2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid', 'alpha-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid', '(+-)-2-(p-(2-Thenoyl)phenyl)propionic acid', 'TN 762', 'R-25061', 'R-25,061', 'R 25061', '(+/-)-Suprofen', 'CHEBI:9362', 'NSC 303611', 'Hydratropic acid, p-(2-thenoyl)-', 'EINECS 255-096-9', 'UNII-988GU2F9PE', 'NSC-303611', '988GU2F9PE', 'DTXSID5045469', 'Benzeneacetic acid, .alpha.-methyl-4-(2-thienylcarbonyl)-', 'CHEMBL956', 'Benzeneacetic acid, alpha-methyl-4-(2-thienylcarbonyl)-', 'DTXCID3025469', '2-[4-(thiophen-2-ylcarbonyl)phenyl]propanoic acid', 'NSC303611', 'Suprofen [USAN:USP:INN:BAN:JAN]', 'Suprofene (INN-French)', 'Suprofenum (INN-Latin)', 'SUPROFEN (MART.)', 'SUPROFEN [MART.]', 'SUPROFEN (USP-RS)', 'SUPROFEN [USP-RS]', '2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acid', 'SUPROFEN (USP IMPURITY)', 'SUPROFEN [USP IMPURITY]', '.alpha.-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid', 'Dolasteron', 'Profenol', 'Suprofen (USAN:USP:INN:BAN:JAN)', 'Profenal (TN)', 'SR-05000001776', '2-(4-(thiophen-2-ylcarbonyl)phenyl)propanoic acid', '2-(4-(Thiophene-2-carbonyl)-phenyl)-propionic acid', 'Suprofen (JAN/USP/INN)', 'Suprofeno', 'TYN-762P', 'NCGC00016846-01', 'Prestwick_131', 'CAS-40828-46-4', 'Spectrum_001157', 'SUPROFEN [USAN]', 'SUPROFEN [INN]', 'SUPROFEN [JAN]', 'SUPROFEN [MI]', 'SUPROFEN [VANDF]', '(.+/-.)-Suprofen', 'Prestwick0_000816', 'Prestwick1_000816', 'Prestwick2_000816', 'Prestwick3_000816', 'Spectrum2_001430', 'Spectrum3_000928', 'Spectrum4_001027', 'Spectrum5_001103', 'Epitope ID:131797', 'SUPROFEN [WHO-DD]', '2-(4-(2-Thienylcarbonyl)phenyl)propanoic acid', 'SCHEMBL23792', '4-(2-Thenoyl)hydratropsaure', 'BSPBio_000711', 'KBioGR_001553', 'KBioSS_001637', 'MLS002154015', 'DivK1c_000476', 'SPECTRUM1501161', 'SPBio_001540', 'SPBio_002632', 'SUPROFEN [ORANGE BOOK]', '4-(2-Thenoyl)hydratropic acid', 'BPBio1_000783', 'GTPL7298', 'Suprofen, >=98% (HPLC)', 'HMS501H18', 'KBio1_000476', 'KBio2_001637', 'KBio2_004205', 'KBio2_006773', 'KBio3_001936', 'M01AE07', 'NINDS_000476', 'HMS1570D13', 'HMS1921L19', 'HMS2092J07', 'HMS2097D13', 'HMS2232O08', 'HMS3372B18', 'HMS3651O17', 'HMS3714D13', 'HMS3884O08', 'Pharmakon1600-01501161', 'a-(p-thenoylphenyl) propionic acid', 'HY-B0270', '(+)-p-(2-thenoyl)hydratropic acid', '(-)-p-(2-thenoyl)hydratropic acid', 'Tox21_110643', 'BDBM50090676', 'CCG-38977', 'MFCD00079572', 'NSC757876', 's1761', '2-(4-(2-Thenoyl)phenyl)propionsaure', 'AKOS004909426', 'Tox21_110643_1', 'AC-4551', 'DB00870', 'NSC-757876', 'IDI1_000476', 'NCGC00094916-01', 'NCGC00094916-02', 'NCGC00094916-03', 'NCGC00094916-06', 'NCGC00094916-09', 'AS-15879', 'SMR001233343', 'AB00052231', 'NS00030853', 'SW196442-3', 'U0138', 'C07320', 'D00452', '(+/-)-2-(p-(2-thenoyl)phenyl)propionic acid', 'AB00052231_08', 'EN300-7543068', '(.+/-.)-2-(p-(2-Thenoyl)phenyl)propionic acid', '2-[4-(2-Thienylcarbonyl)phenyl]propanoic acid #', 'Q3978097', 'SR-05000001776-1', 'SR-05000001776-3', '2-{4-[(thiophen-2-yl)carbonyl]phenyl}propanoic acid', 'BRD-A34006693-001-04-8', 'BRD-A34006693-001-07-1', 'Z2587996507', 'Suprofen, United States Pharmacopeia (USP) Reference Standard', 'para-(2-thenoyl) hydratropic acid', 'DB-049665', 'FT-0630615', 'suprofen', 'Suprofen', '40828-46-4']	260.050715	3.003070000000001	missing	mcebio	pluskal_mce_1D2_F2_id
SCZFMUWTABGOGF-UHFFFAOYSA-N	SCZFMUWTABGOGF	O=C1CCC(N2Cc3c(cccc3Br)C2=O)C(=O)N1	O=C1CCC(N2Cc3c(cccc3Br)C2=O)C(=O)N1	3-(4-Bromo-1-oxoisoindolin-2-yl)piperidine-2,6-dione	['3-(4-Bromo-1-oxoisoindolin-2-yl)piperidine-2,6-dione', '2093387-36-9', 'Lenalidomide-Br', 'MFCD32063479', '3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione', '3-(4-bromo-1-oxo-3H-isoindol-2-yl)piperidine-2,6-dione', 'Lenalidomide bromide', 'C13H11BrN2O3', 'LCZC2131', 'SCHEMBL19436868', 'EX-A4424', 'AKOS040743408', 'AT11478', 'SB66168', 'AC-32010', 'BP-27977', 'HY-43722', 'MS-24792', 'SY263571', 'CS-0091191', 'EN300-1608373', 'A936218', 'Z3034847935', '3-(4-bromo-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione', '3-(4-Bromo-1-oxoisoindolin-2-yl)piperidine-2,6-dione', 'Lenalidomide-Br', '2093387-36-9']	321.995304	1.10068	positive	mcebio	pluskal_mce_1D2_F2_id
AXUZQJFHDNNPFG-UXBLZVDNSA-N	AXUZQJFHDNNPFG	CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1	CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	MK 571	['MK 571', '115104-28-4', 'VERLUKAST', 'MK-571', 'L-660711', 'L 660711', 'MK 0571', 'CHEMBL15177', '76LB1G2X6V', 'CHEBI:6619', '3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid', 'Propanoic acid, 3-(((3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)-', 'Propanoic acid, 3-[[[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-', 'Propanoic acid, 3-(((3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)-, (E)-', '3-(((3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoic acid', '778545-32-7', 'MK-0571', 'UNII-76LB1G2X6V', 'L 660,711', 'L660711', 'SCHEMBL9231584', 'DTXSID5048390', 'BDBM86671', 'GTPL10346', 'BCP17188', 'BDBM50001285', 'CAS_60719', 'NSC_60719', 'PDSP1_001581', 'PDSP2_001565', 'AKOS024457058', '3-[[[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoic Acid', 'AC-35387', 'HY-19989', 'LS-15140', 'CS-0017876', 'NS00120280', 'A841842', 'A905846', 'L002207', 'SR-01000946824', 'J-004343', 'SR-01000946824-1', 'L-660,711', 'Q27107275', '5-(3-(2-(7-chloroquinolin-2-yl)ethenyl)phenyl)-8-dimethylcarbamyl-4,6-dithiaoctanoic acid', '(3-(3-(2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL) ((3-DIMETHYL AMINO-3-OXO PROPYL)THIO)METHYL)THIO)PROPANOIC ACID', '(E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(3-(dimethylamino)-3-oxopropylthio)methylthio)propanoic acid', '(E)-3-[[[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoic acid', '3-(((3-(2-(7-chloroquinoline-2-yl)ethenyl)phenyl)((3-dimethylamino-3-oxopropyl)thio)methyl)thio)propanoic acid', '3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(3-(dimethylamino)-3-oxopropylthio)methylthio)propanoic acid', '3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoic acid', '3-[[[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-[[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoic acid', '3-[[3-[(E)-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxidanylidene-propyl]sulfanyl-methyl]sulfanylpropanoic acid', '3-[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[3-(dimethylamino)-3-oxo-propyl]sulfanyl-methyl]sulfanylpropanoic acid', '3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(3-dimethylamino-3-oxopropyl)sulfanylmethyl]sulfanylpropanoic acid', '3-[{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-diethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid', '3-[{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid', '3-[{3-[2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid(MK-571)', '3-[{3-[2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid(MK-571, L-660711)', 'Propanoic acid, 3-[[[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-', '115103-85-0', 'MK-571 (sodium salt)', 'MK-571 sodium', 'MK571', 'MK-571 sodium salt', 'MK-571 (sodium)', 'MK-571-d6SodiumSalt', 'Propanoic acid, 3-[[[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-, sodium salt, (E)- (9CI)', 'DTXSID5046358', 'MK-571 sodium salt hydrate', '4238L635XD', 'sodium;3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate', 'CHEMBL89768', 'Sodium (E)-3-(((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoate', 'Sodium 3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate', 'NCGC00163509-01', 'L-660771', 'UNII-4238L635XD', '1263184-04-8', 'MK-571sodiumsalt', 'MK571 sodiuM salt', 'L-660711 sodium salt', 'L-660771, Sodium Salt', 'MK-571.Na', 'L-660711 (sodium salt)', 'DTXCID3026358', 'HMS3649C10', 'Verlukast sodium; MK-571 sodium', 'BCP17187', 'EX-A2327', 'Tox21_112060', 'HY-19989A', 's8126', 'AKOS022185251', 'CCG-269945', 'CS-5525', 'AC-32873', 'AS-80024', 'CAS-115103-85-0', 'C71487', 'M02132', 'A935155', 'J-003253', 'Q27258482', '3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate', 'PROPANOIC ACID, 3-(((3-(2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)((3-(DIMETHYLAMINO)-3-OXOPROPYL)THIO)METHYL)THIO)-, SODIUM SALT, (E)-', 'Propanoic acid, 3-[[[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-, sodium salt (1:1)', 'MK 571', 'MK-571 (sodium salt)', '115103-85-0']	514.115162	5.8840500000000056	both	mcebio	pluskal_mce_1D2_F2_id
VQHITFFJBFOMBG-UHFFFAOYSA-N	VQHITFFJBFOMBG	CN1CCN(C2=Nc3ccccc3Nc3ccccc23)CC1	CN1CCN(C2=Nc3ccccc3Nc3ccccc23)CC1	Deschloroclozapine	['Deschloroclozapine', '1977-07-7', '11-(4-Methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine', '11-(4-Methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', '6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine', 'Dopamine serotonin antagonist-1', 'CHEMBL73538', 'C18H20N4', '11-(4-Methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine', '11-(4-Methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', '5H-DIBENZO(b,e)(1,4)DIAZEPINE, 11-(4-METHYL-1-PIPERAZINYL)-', '10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,9,12,14-heptaene', 'BRN 0761696', '5H-Dibenzo[b,e][1,4]diazepine, 11-(4-methyl-1-piperazinyl)-', 'Deschloroclozapine (DCZ)', 'L8J8TZV54G', 'SCHEMBL141020', 'DTXSID80173463', 'VQHITFFJBFOMBG-UHFFFAOYSA-N', 'BAA97707', 'CS-M3647', 'BDBM50010591', 'HB8555', 'MFCD01730958', 'AKOS027427703', 'AS-70338', 'HY-42110', 'C73760', '5-25-11-00363 (Beilstein Handbook Reference)', '(E)-11-(4-Methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', 'Deschloroclozapine', 'Deschloroclozapine', '1977-07-7']	292.168797	1.87276	positive	mcebio	pluskal_mce_1D2_F2_id
AZEXWHKOMMASPA-UHFFFAOYSA-N	AZEXWHKOMMASPA	Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1	Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1	Mardepodect	['Mardepodect', 'PF-2545920', '898562-94-2', '1292799-56-4', 'MP-10', 'PF-02545920', 'Mardepodect [USAN]', '2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline', 'PF 2545920', '2-((4-(1-Methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl)quinoline', 'R9Y8EY0G42', 'Quinoline, 2-[[4-[1-methyl-4-(4-pyridinyl)-1H-pyrazol-3-yl]phenoxy]methyl]-', '[11C]MP 10', 'PF2545920', 'PF-2545920(MP-10)', '2-(4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl)quinoline', '2-[(4-(1-Methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl]quinoline', 'Quinoline, 2-((4-(1-methyl-4-(4-pyridinyl)-1H-pyrazol-3-yl)phenoxy)methyl)-', '2-((4-(1-(methyl-11c)-4-(4-pyridinyl)-1h-pyrazol-3-yl)phenoxy)methyl)quinoline', 'PF-2545920 hydrochloride', '2-(4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl)quinoline', '2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline', 'MP-10 compound', 'UNII-R9Y8EY0G42', '(11C)MP-10 cpd', '2-[[4-[1-(Methyl-11C)-4-(4-pyridinyl)-1H-pyrazol-3-yl]phenoxy]methyl]quinoline', 'PF9', '((11)C)MP-10', '3hr1', 'substituted pyrazole, 9', 'MARDEPODECT [INN]', 'Mardepodect (USAN/INN)', 'PF-0254920', 'MARDEPODECT [WHO-DD]', 'MLS006011117', 'CHEMBL562318', 'GTPL9617', 'SCHEMBL1414700', 'BDBM31592', 'EX-A949', 'AZEXWHKOMMASPA-UHFFFAOYSA-N', 'DTXSID001025873', 'HMS3750K09', 'HMS3884H14', 'BCP05602', 'BCP23364', 'EX-A2373', 'YKB56294', 'MFCD28144518', 's2687', 'AKOS022179845', 'CCG-268557', 'CS-0501', 'DB08387', 'pyrazole 9 [PMID: 19630403]', 'SB16688', 'NCGC00346630-01', 'NCGC00346630-02', 'NCGC00346630-05', 'AC-32620', 'AC-36046', 'HY-50098', 'MS-26564', 'SMR004702898', 'BCP0726000246', 'FT-0687460', 'FT-0700157', 'NS00072162', 'SW222234-1', 'D11171', 'J-505225', 'Q7119048', 'BRD-K31519811-001-01-4', 'PF 2545920;PF2545920;PF-2545920', '2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline', '2-[4-(1-Methyl-4-pyridin4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline', 'MFCD09743765', 'DS-015882', '2-[4-[1-Methyl-4-(4-pyridyl)-1H-pyrazole-3-yl]phenoxymethyl]quinoline', 'Mardepodect', 'Mardepodect', '898562-94-2']	392.163711	3.5707200000000023	positive	mcebio	pluskal_mce_1D2_F2_id
PRRZDZJYSJLDBS-UHFFFAOYSA-N	PRRZDZJYSJLDBS	O=C(O)C(=O)CBr	O=C(O)C(=O)CBr	3-bromopyruvic acid	['3-bromopyruvic acid', 'bromopyruvic acid', '1113-59-3', '3-bromo-2-oxopropanoic acid', 'bromopyruvate', '3-Bromo-2-oxopropionic acid', '3-bromopyruvate', 'Pyruvic acid, bromo-', 'Propanoic acid, 3-bromo-2-oxo-', '3-bromopyruvicacid', '3-bromo-2-oxo-propionic acid', '.beta.-Bromopyruvic acid', 'MFCD00002587', '63JMV04GRK', 'NSC-11731', 'NSC-62343', 'Bromopyruvicacid', '3-BrPA', 'EINECS 214-206-5', 'NSC 11731', 'NSC 62343', 'UNII-63JMV04GRK', 'BRN 1746786', 'BPV', 'beta-Bromopyruvic acid', 'bromo-2-oxopropanoic acid', 'SCHEMBL8126', 'NCIOpen2_000241', '3-BP', '3-bromo-2-keto-propionic acid', 'CHEMBL177837', '3-Bromo-2-oxopropanoic acid #', '3-Bromopyruvic acid hydrate,98', 'DTXSID7040940', 'CHEBI:95046', 'CHEBI:131461', 'Hexokinase II Inhibitor II;3-BP', 'HMS3741K19', 'HMS3866H13', 'NSC11731', 'NSC62343', 'NSC782120', 's5426', 'Bromopyruvic acid, >=97.0% (T)', 'AKOS015892643', 'AM84337', 'CCG-266336', 'CS-5517', 'NSC-782120', 'AS-16146', 'DA-15474', 'HY-19992', 'B1153', 'NS00023565', 'EN300-67360', 'Bromopyruvic acid; 3-bromo-2-oxopropanoic acid', '3-bromo-2-oxopropanoic acid;3-Bromopyruvic acid', 'J-511892', 'J-650255', 'Q3608257', 'BRD-K92980438-001-01-7', 'Hexokinase II Inhibitor II, 3-BP - CAS 1113-59-3', 'Z1079181768', 'ACT09279', 'Hexokinase II Inhibitor II, 3-BP', 'FT-0623262', 'Bromopyruvic acid; Hexokinase II Inhibitor II, 3-BP', '3-bromopyruvic acid', '3-Bromopyruvic acid', '1113-59-3']	165.926556	0.0349999999999999	missing	mcebio	pluskal_mce_1D2_F2_id
UMBVHXNGQIFPCN-UHFFFAOYSA-N	UMBVHXNGQIFPCN	O=C(Nc1ccn[nH]1)c1c(F)cccc1F	O=C(Nc1ccn[nH]1)c1c(F)cccc1F	CRAC intermediate 1	['CRAC intermediate 1', '1249343-86-9', '2,6-Difluoro-N-(1H-pyrazol-3-yl)benzamide', '2,6-difluoro-N-(1H-pyrazol-5-yl)benzamide', 'CRACintermediate1', '5-(S)-Fluorowillardiine', 'SCHEMBL706559', 'UMBVHXNGQIFPCN-UHFFFAOYSA-N', 'ZZB34386', 'MFCD14657401', 'AKOS010652441', 'CS-3896', 'NCGC00485873-01', 'HY-20587', 'MS-20819', '2,6-Difluoro-N-1H-pyrazol-3-ylbenzamide', 'D86199', 'EN300-1699886', 'A1-23019', 'CRAC intermediate 1', 'CRAC intermediate 1', '1249343-86-9']	223.055718	1.5048799999999998	both	mcebio	pluskal_mce_1D2_F2_id
NPGNOVNWUSPMDP-HLLBOEOZSA-N	NPGNOVNWUSPMDP	CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C	Pivmecillinam	['Pivmecillinam', 'Amdinocillin Pivoxil', '32886-97-8', 'Pivmecilinamo', 'Pivmecillinamum', 'Selexid', 'Amdinocillin pivoxil [USAN]', 'Pivmecilinamo [INN-Spanish]', 'Pivmecillinamum [INN-Latin]', 'Ro 10-9071', 'amdinocillin, pivaloyloxymethyl ester', 'Pivmecillinam (INN)', 'Pivmecillinam [INN]', '1WAM1OQ30B', 'Amdinocillin pivoxil (USAN)', 'RO-10-9071', 'CHEBI:51210', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (2S-(2alpha,5alpha,6beta))-', 'Coactabs', 'FL-1039', '[(2,2-dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate', 'Hydroxymethyl (2S,5R,6R)-6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate pivalate (ester)', 'Coactabs (TN)', '2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'NCGC00016813-01', 'CAS-32887-03-9', 'UNII-1WAM1OQ30B', 'SR-01000838842', 'Hydroxymethyl (2S,5R,6R)-6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate pivalate (ester)', 'EINECS 251-276-6', 'Prestwick0_001053', 'Prestwick1_001053', 'Prestwick2_001053', 'Prestwick3_001053', 'PIVMECILLINAM [JAN]', 'SCHEMBL33907', 'SCHEMBL33908', 'BSPBio_001006', 'PIVMECILLINAM [MART.]', 'SPBio_002933', 'PIVMECILLINAM [WHO-DD]', 'BPBio1_001108', 'CHEMBL1525183', 'CHEMBL1616433', 'CHEMBL1650818', 'DTXSID7048538', 'GTPL10922', 'AMDINOCILLIN PIVOXIL [MI]', 'Pivmecillinam, >=98% (HPLC)', 'BCP07843', 'HY-B0810', 'AKOS040750399', 'DB01605', 'Ro-109071', 'NCGC00179344-01', 'NCGC00179344-04', 'NCGC00179344-07', 'AB00514713', 'NS00001967', 'NS00070989', 'D02889', 'A918810', 'EN300-19766372', 'Q418086', 'SR-01000838842-2', 'BRD-K67100011-003-03-0', '(2S,6R)-pivaloyloxymethyl 6-((E)-azepan-1-ylmethyleneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '[(2S,5R,6R)-6-{[(azepan-1-yl)methylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoate', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((HEXAHYDRO-1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-, (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-', '32887-03-9', 'Pivmecillinam (hydrochloride)', 'pivmecillinam hydrochloride', 'Melysin', 'Pivmecillinam HCl', 'amdinocillin pivoxil hydrochloride', 'pivmecilinamo clorhidrato', 'MLS002154128', 'DTXSID1045453', 'Pivmecillinam hydrochloride [JAN]', '48FX7N21H2', '2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (2S-(2alpha,5alpha,6beta))-', 'CHEBI:51213', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, [2S-(2alpha,5alpha,6beta)]-', 'Pivmecilinamo clorhidrato [Spanish]', 'EINECS 251-278-7', 'UNII-48FX7N21H2', '2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(E)-azepan-1-ylmethylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride', 'Melysin (TN)', 'pivmecillinamhydrochloride', 'SCHEMBL232687', 'CHEMBL1355196', 'CHEMBL4303519', 'DTXCID9025453', 'HY-B0810A', 'HMS1571C08', 'BCP07839', 'Pivmecillinam hydrochloride (JP17)', 'Tox21_110625', 's5473', 'CCG-221053', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (2S,5R,6R)-', 'BS-17014', 'SMR001233435', 'PIVMECILLINAM HYDROCHLORIDE [MART.]', 'PIVMECILLINAM HYDROCHLORIDE [WHO-DD]', 'AMDINOCILLIN PIVOXIL HYDROCHLORIDE [MI]', 'C74675', 'D01499', 'A913043', 'PIVMECILLINAM HYDROCHLORIDE [EP MONOGRAPH]', 'J-018915', 'SR-01000838842-3', 'Q27104782', '(pivaloyloxy)methyl (2S,5R,6R)-6-(((E)-azepan-1-ylmethylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrochloride', '(Pivaloyloxy)methyl (2S,5R,6R)-6-((azepan-1-ylmethylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrochloride', '1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-, HYDROXYMETHYL ESTER PIVALATE (ESTER), MONOHYDROCHLORIDE, (+)-', 'HYDROXYMETHYL (2S,5R,6R)-6-(((HEXAHYDRO-1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLATE PIVALATE (ESTER) HYDROCHLORIDE', 'FL-1039 hydrochloride', 'Pivmecillinam', 'Pivmecillinam (hydrochloride)', '32887-03-9']	439.214092	2.4116	positive	mcebio	pluskal_mce_1D2_F3_id
CFRPSFYHXJZSBI-DHZHZOJOSA-N	CFRPSFYHXJZSBI	CCN(Cc1cnc(Cl)cc1)C(=C[N+](=O)[O-])NC	CCN(Cc1cnc(Cl)cc1)/C(=C/[N+](=O)[O-])NC	Nitenpyram	"['Nitenpyram', '150824-47-8', '(E)-Nitenpyram', '120738-89-8', 'Niterndipoine', 'Bestguard', 'Capstar', ""(E)-N-((6-Chloropyridin-3-yl)methyl)-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine"", 'Nitenpyram [ISO]', 'TI 304', 'CHEBI:39170', 'N-((6-Chloropyridin-3-yl)methyl)-N-ethyl-N-methyl-2-nitroethene-1,1-diamine', 'UNII-3A837VZ81Y', ""(1E)-N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine"", 'DTXSID8041080', '3A837VZ81Y', 'DTXCID6021080', 'CHEBI:39171', 'HSDB 8491', ""(e)-n-(6-chloro-3-pyridylmethyl)-n-ethyl-n'-methyl-2-nitrovinylidenediamine"", ""N-((6-chloropyridin-3-yl)methyl)-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine"", ""(E)-1-N'-[(6-chloropyridin-3-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine"", ""(E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine"", 'NCGC00166149-01', '(E)-N-(6-Chloro-3-pyridylmethyl)-N-ethyl-N2-methyl-2-nitrovinylidenediamine', ""1,1-Ethenediamine, N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-, (1E)-"", ""1,1-Ethenediamine, N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-N'-methyl-2-nitro-, (1E)-"", '(1E)-N-((6-Chloro-3-pyridinyl)methyl]-N-ethyl-N2-methyl-2-nitro-1,1-ethenediamine', ""(1E)-N-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine"", 'CAS-150824-47-8', 'DTXSID3058292', 'Nitenpyram?', '(1E)-N-((6-Chloro-3-pyridinyl)methyl)-N-ethyl-N2-methyl-2-nitro-1,1-ethenediamine', ""N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine"", 'CAPACTION', 'NITENPYRAM [MI]', 'PETARMOR CAPACTION', 'SCHEMBL25788', 'SCHEMBL25789', 'CHEMBL259728', 'NITENPYRAM [GREEN BOOK]', 'DTXCID40819956', 'HMS3885B06', 'HY-B0820', 'Tox21_112342', 'BDBM50486236', 'MFCD01631161', 'AKOS015914907', 'Tox21_112342_1', 'CCG-267169', 'DB11438', 'KS-5369', ""(E)-N-(6-Chloro-3-pyridylmethyl)-N-ethyl-N'-methyl-2-nitroethylene-1,1-diamine"", 'NCGC00166149-02', 'Nitenpyram 10 microg/mL in Acetonitrile', 'CS-0012837', 'NS00000174', 'S4422', 'Nitenpyram, PESTANAL(R), analytical standard', 'C18511', 'A804578', 'A809078', 'Q-201476', 'Q3817186', 'Q27119765', '(E)-N-((6-chloropyridin-3-yl)methyl)-N-ethyl-N-methyl-2-nitroethene-1,1-diamine', '[(E)-1-{[(6-chloropyridin-3-yl)methyl](ethyl)amino}-2-nitroethenyl](methyl)amine', '1,1-Ethenediamine, N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N-methyl-2-nitro-', ""n-[(6-chloro-3-pyridinyl)methyl]-n-ethyl-n'-methyl-2-nitro-1,1-ethenediamine"", ""N1-[(6-chloro-3-pyridyl)methyl]-N1'-ethyl-N1'-methyl-2-nitro-ethene-1,1-diamine"", ""(E)-N1'-[(6-chloro-3-pyridyl)methyl]-N1'-ethyl-N1-methyl-2-nitro-ethene-1,1-diamine;Nitenpyram"", 'TI-304', 'A14229', 'N-Ethyl-N-[1-(methylamino)-2-nitroethenyl]-6-chloropyridine-3-methanamine', ""(E)-N-((6-Chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine"", 'Nitenpyram', 'Nitenpyram', '150824-47-8']"	270.088353	1.7971899999999996	both	mcebio	pluskal_mce_1D2_F3_id
DQJCHOQLCLEDLL-UHFFFAOYSA-N	DQJCHOQLCLEDLL	Cc1c2c(ccc1)sc1nncn12	Cc1c2c(ccc1)sc1nncn12	TRICYCLAZOLE	['TRICYCLAZOLE', '41814-78-2', 'Tricyclazone', 'Beam', 'Blascide', 'Sivic', 'Pilarblas', 'Tizole', 'Trizole', 'Elanco 291', 'Blas-T', 'Tricyclazol', '8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole', '2,7,8,9-Tricyclazole', '5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole', 'EL-291', '5-Methyl-1,2,4-triazole(3,4-b)benzothiazole', '5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole', 'CHEBI:81783', '5-Methyl-1,2,4-triazolo(3,4-b)(1,3)benzothiazole', '5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole', 'R7U3MEU7VR', '1,2,4-Triazolo(3,4-b)benzothiazole, 5-methyl-', 's-Triazolo(3,4-b)benzothiazole, 5-methyl-', 'DTXSID7037478', '1,2,4-Triazolo[3,4-b]benzothiazole, 5-methyl-', '5-Methylbenzo[4,5]thiazolo[2,3-c][1,2,4]triazole', 'Tricyclazole 10 microg/mL in Cyclohexane', 'Caswell No. 884C', 'BEA', 'Tricyclazole [ANSI:BSI:ISO]', 'EINECS 255-559-5', 'UNII-R7U3MEU7VR', 'EPA Pesticide Chemical Code 120201', 'BRN 0980261', 'Tricyclozole', 'El 291', 'TRICYCLAZOLE [MI]', 'TRICYCLAZOLE [ISO]', 'SCHEMBL23082', '5-Methyl-1,2,4-triazolo(3,4-b)benzo-1,3-thiazole', 'CHEMBL357021', 'DTXCID5017478', 'DQJCHOQLCLEDLL-UHFFFAOYSA-', 'AMY22302', 'HY-B0848', 'Tox21_302419', 'BDBM50182418', 'MFCD00072466', 'AKOS006227856', 'DB02891', 'Pesticide5_Tricyclazole_C9H7N3S_Beam', 'NCGC00163820-01', 'NCGC00255465-01', '5-Methyl-S-Triazolo(3,4-b)benzothiazole', '5-methyl-striazolo-[3,4-b]benzothiazole', 'AC-12491', 'AS-14881', 'CAS-41814-78-2', 'DB-050809', 'CS-0012862', 'NS00006721', 'C18492', 'E78657', 'EN300-365964', 'Tricyclazol, PESTANAL(R), analytical standard', 'A825664', 'W-106294', '5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole, 9CI', 'Q15632715', '5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole #', 'Z1198150056', '12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaene', '12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene', 'InChI=1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3', 'FT-0630622', 'TRICYCLAZOLE', 'Tricyclazole', '41814-78-2']	189.036068	1.5550799999999998	positive	mcebio	pluskal_mce_1D2_F3_id
VTJXFTPMFYAJJU-UHFFFAOYSA-N	VTJXFTPMFYAJJU	N#CC(C#N)=Cc1cc(O)c(O)cc1	N#CC(C#N)=Cc1cc(O)c(O)cc1	Tyrphostin 23	['Tyrphostin 23', '118409-57-7', 'Tyrphostin A23', 'AG 18', 'RG-50810', '2-(3,4-dihydroxybenzylidene)malononitrile', 'AG-18', '(3,4-Dihydroxybenzylidene)malononitrile', '2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile', 'Propanedinitrile,2-[(3,4-dihydroxyphenyl)methylene]-', 'ag18', 'AG-18 (Tyrphostin 23)', 'C10H6N2O2', 'RV0GCD31OJ', 'DTXSID9045215', 'MFCD00133899', 'Tyrphostin AG18', 'NCGC00016043-03', 'Tyrphostin RG50810', '((3,4-Dihydroxyphenyl)methylene)-Propanedinitrile', '2-[(3,4-dihydroxyphenyl)methylene]-propanedinitrile', 'DTXCID7025215', 'CAS-118409-57-7', 'RG 50810', 'alpha-Cyano-(3,4-dihydroxy)cinnamonitrile', 'SR-01000075506', 'UNII-RV0GCD31OJ', '(3,4-Dihydroxyphenyl)methylene propanedinitrile', 'tyrphostin-23', 'tyrphostin-AG-18', 'Tocris-0493', '(3,4-dihydroxybenzylidene)propanedinitrile', 'BiomolKI_000011', 'Lopac-T-7165', 'BiomolKI2_000021', 'cid_2052', 'Lopac0_001160', 'Oprea1_072726', 'AG 18 (Tyrphostin 23)', 'Tyrphostin 23, >=98%', 'MLS002153315', 'CHEMBL76904', 'SCHEMBL241922', 'Propanedinitrile, ((3,4-dihydroxyphenyl)methylene)-', 'BDBM4339', 'BMK1-B11', 'CHEBI:92862', 'EX-A901', 'VTJXFTPMFYAJJU-UHFFFAOYSA-N', 'HMS2233I22', 'HMS3263H21', 'HMS3266E18', 'HMS3369M02', 'HMS3414G15', 'HMS3653D19', 'HMS3678G15', 'BCP06838', 'Tox21_110287', 'Tox21_501160', 'HSCI1_000108', 's8009', 'STL139213', '3,4-Dihydroxybenzylidene malononitrile', 'AKOS005715658', 'Tox21_110287_1', 'AG18;Tyrphostin 23; RG-50810', 'CCG-100615', 'CS-1387', 'LP01160', 'SDCCGSBI-0051127.P002', '3,4-(Dihydroxybenzylidene)malononitrile', 'NCGC00016043-01', 'NCGC00016043-02', 'NCGC00016043-04', 'NCGC00016043-05', 'NCGC00016043-06', 'NCGC00016043-07', 'NCGC00016043-08', 'NCGC00016043-17', 'NCGC00024615-01', 'NCGC00024615-02', 'NCGC00024615-03', 'NCGC00024615-04', 'NCGC00261845-01', 'AC-30286', 'AS-69033', 'benzylidenemalononitrile (BMN) deriv. 23', 'HY-15644', 'SMR001230729', 'DB-093180', '2-(3,4-Dihydroxy-benzylidene)-malononitrile', 'EU-0101160', 'SW219523-1', 'T3503', 'T 7165', 'AG 18 - CAS 118409-57-7', 'J-003744', 'SR-01000075506-1', 'SR-01000075506-3', 'SR-01000075506-6', 'BRD-K49657628-001-02-3', 'BRD-K49657628-001-03-1', 'BRD-K49657628-001-05-6', 'Q27164614', 'Tyrphostin 23;Tyrphostin A23; RG-50810; AG 18', 'F6782-3631', '((3,4-DIHYDROXYPHENYL)METHYLENE)-PROPENEDINITRILE', '[(3,4-Dihydroxyphenyl)methylene]-propenedinitrile', 'MCK100778', 'TX 825', 'FT-0675716', 'EC-000.2086', 'Tyrphostin A23; RG-50810; AG 18', 'Tyrphostin 23', 'Tyrphostin 23', '118409-57-7']	186.042927	0.5488299999999999	missing	mcebio	pluskal_mce_1D2_F3_id
ZFVMECVBUGMWIX-UHFFFAOYSA-N	ZFVMECVBUGMWIX	CCCCc1cc(C)c(NC(C)=O)cc1	CCCCc1cc(C)c(NC(C)=O)cc1	143360-00-3	"['143360-00-3', 'SMIP004', 'N-(4-butyl-2-methylphenyl)acetamide', 'N1-(4-butyl-2-methylphenyl)acetamide', 'Acetamide,N-(4-butyl-2-methylphenyl)-', 'Maybridge1_000068', 'MixCom1_000134', 'SCHEMBL4393968', 'DTXSID40372672', 'MFCD00277686', 'AKOS015908670', ""4'-(But-1-yl)-2'-methylacetanilide"", 'CS-1506', 'N-(4-butyl-2-methyl-phenyl) acetamide', 'HY-15694', 'TS-00364', 'DB-371285', 'F84958', 'EN300-9415932', 'A909882', ""2'-Methyl-4'-butylacetoanilide"", 'FT-0629671', '143360-00-3', 'SMIP004', '143360-00-3']"	205.146664	2.8059900000000013	positive	mcebio	pluskal_mce_1D2_F3_id
ADKLMOJIJGHCCD-UHFFFAOYSA-N	ADKLMOJIJGHCCD	Cc1c(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)ccc(N(C)C)c1	Cc1c(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)ccc(N(C)C)c1	Methylproamine	"['Methylproamine', '188247-01-0', 'N,N,3-trimethyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline', ""2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE"", ""Benzenamine, N,N,3-trimethyl-4-[5-(4-methyl-1-piperazinyl)[2,5'-bi-1H-benzimidazol]-2'-yl]-"", ""N,N,3-Trimethyl-4-(5-(4-methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)aniline"", 'CS-1306', 'SCHEMBL16488402', 'DTXSID80332275', 'MFCD25976766', 'AKOS037643718', 'AS-3282', 'NCGC00390626-01', 'HY-15620', 'F84923', 'A908344', 'Q27463053', ""N,N,3-trimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline"", 'N,N,3-trimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline', 'N,N,3-trimethyl-4-{6-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline', 'Methylproamine', 'Methylproamine', '188247-01-0']"	465.264094	2.46661	both	mcebio	pluskal_mce_1D2_F3_id
QXGLWDFFMBHOFL-UHFFFAOYSA-N	QXGLWDFFMBHOFL	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(Cl)cc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(Cl)cc2)[nH]4)[nH]3)CC1	HOE 32020	"['HOE 32020', '23554-99-6', 'HOE-32020', '2-(4-chlorophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole', 'DTXSID70856157', 'HOE32020', 'YAA55499', 'AKOS040741842', 'CS-1317', 'HY-15629', 'MS-27973', 'PD101457', 'F84930', 'A912886', ""2'-(4-Chlorophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole"", ""2,5'-Bi-1H-benzimidazole, 2'-(4-chlorophenyl)-5-(4-methyl-1-piperazinyl)- (9CI)"", 'HOE 32020', 'HOE 32020', '23554-99-6']"	442.167272	3.180910000000001	both	mcebio	pluskal_mce_1D2_F3_id
WBKCKEHGXNWYMO-UHFFFAOYSA-N	WBKCKEHGXNWYMO	CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1	CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1	GSK-J4	['GSK-J4', '1373423-53-0', 'GSK J4', 'Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate', 'ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate', 'GSK J4 hydrochloride', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanine ethyl ester', 'ethyl 3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoate', 'GSK-J1 Pro-Drug', 'GSKJ4', 'GTPL8979', 'CHEMBL3183531', 'SCHEMBL14931829', 'CHEBI:95077', 'DTXSID201025774', 'BCP08261', 'HB1407', 'HY-15648B', 'MFCD22683852', 'AKOS024458241', 'CS-3986', 'GSK-J4, >=98% (HPLC)', 'SB19351', 'AC-32705', 'AS-78162', 'BG162626', 'Histone Lysine Demethylase Inhibitor VIII', 'EN300-126002', 'A857328', 'J-007003', 'BRD-K98203492-001-01-1', 'Q27077925', 'Z1543021064', 'ethyl 3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propanoate', 'ethyl 3-(6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-ylamino)propanoate', 'ETHYL 3-{[2-(PYRIDIN-2-YL)-6-(1,2,4,5-TETRAHYDRO-3-BENZAZEPIN-3-YL)PYRIMIDIN-4-YL]AMINO}PROPANOATE', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanin e ethyl ester', 'FT-0700444', 'J3.586.394J', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-?-alanine ethyl ester', 'GSK-J4', 'GSK-J4', '1373423-53-0']	417.216475	2.25824	positive	mcebio	pluskal_mce_1D2_F3_id
DCVXPZDNLDPUES-UHFFFAOYSA-N	DCVXPZDNLDPUES	CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2	CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2	150322-05-7	"['150322-05-7', ""3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"", ""3',6'-Bis(dimethylamino)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid"", ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxylic acid, 3',6'-bis(dimethylamino)-3-oxo-"", 'ST067127', 'SCHEMBL16974362', 'DTXSID60404868', 'BCP08299', 'HY-D0941', 'MFCD04221426', 'AKOS024283398', '5(6)-Tetramethylrhodaminecarboxylic Acid', 'MS-27647', 'PD164872', 'SY333000', 'CS-0021775', '3 inverted exclamation mark ,6 inverted exclamation mark -Bis(dimethylamino)-3-oxo-3H-spiro[isobenzofuran-1,9 inverted exclamation mark -xanthene]-5-carboxylic Acid', ""3',6'-Bis(Dimethylamino)-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-carboxylic acid; 3',6'-bis(dimethylamino)-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-carbox"", ""3-Oxo-3',6'-bis(dimethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxylic acid"", '98181-63-6', '5(6)-TAMRA', '5(6)-Carboxytetramethylrhodamine', '150347-56-1', '5(6)-Carboxy-tetramethylrhodamine', ""3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"", ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylic acid, 3',6'-(dimethylamino)-3-oxo- (9CI)"", '5(6)-AMRA', 'AKOS015914675', 'HY-15944', 'E83295', 'J-100070', '5(6)-Carboxytetramethylrhodamine, BioReagent, suitable for fluorescence, >=85% (sum of isomers, HPCE)', '150322-05-7', '5(6)-TAMRA', '98181-63-6']"	430.152872	2.12521	positive	mcebio	pluskal_mce_1D2_F3_id
HDXDQPRPFRKGKZ-INIZCTEOSA-N	HDXDQPRPFRKGKZ	CCC(Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1	CC[C@H](Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1	Tenalisib	['Tenalisib', '1639417-53-0', 'RP6530', 'Tenalisib [INN]', 'Tenalisib (RP6530)', 'RP-6530', '2261HH611H', '(S)-2-(1-((7H-purin-6-yl)amino)propyl)-3-(3-fluorophenyl)-4H-chromen-4-one', '(S)-2-(1-((9H-Purin-6-yl)amino)propyl)-3-(3-fluorophenyl)-4H-chromen-4-one', '3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one', '3-(3-Fluorophenyl)-2-((1S)-1-((7H-purin-6-yl)amino)propyl)-4H-1-benzopyran-4-one', '3-(3-fluorophenyl)-2-[(1S)-1-[(9H-purin-6-yl)amino]propyl]-4H-chromen-4-one', '4H-1-Benzopyran-4-one, 3-(3-fluorophenyl)-2-((1S)-1-(9H-purin-6-ylamino)propyl)-', '3-(3-fluorophenyl)-2-((1S)-1-(7H-purin-6-ylamino)propyl)chromen-4-one', 'RP6530, Tenalisib', 'TENALISIB [WHO-DD]', 'GTPL9907', 'CHEMBL4297584', 'SCHEMBL16279460', 'SCHEMBL21828463', 'UNII-2261HH611H', 'BCP25998', 'EX-A2699', 'BDBM50512870', 'NSC803014', 'RP6530RP6530', 's8672', 'AKOS037645008', 'CCG-268828', 'CS-6375', 'DB15295', 'NSC-803014', 'RP 6530', 'AS-56118', 'HY-17645', 'C73162', 'A857570', 'Q27253617', '1693773-94-2', 'A16799', 'Tenalisib', 'Tenalisib', '1639417-53-0']	415.144453	4.0563100000000025	both	mcebio	pluskal_mce_1D2_F3_id
VNONINPVFQTJOC-ZGXDEBHDSA-N	VNONINPVFQTJOC	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Dioscin	"['Dioscin', '19057-60-4', 'Collettiside III', 'Dioscine', 'CCRIS 4123', 'CHEBI:74023', 'UNII-3B95U4OLWV', '3B95U4OLWV', 'PARIS III', '(+)-DIOSCIN', ""(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", '3-O-(Rhaalpha1-4(Rhaalpha1-2)Glcbeta)-(25R)-spirost-5-en-3beta-ol', 'Diosgenin bis-alpha-L-rhamnopyranosyl)-(1-2 and 1-4)-beta-D-glucopyranoside', '3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin', '3-O-[alpha-L-Rhap-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Glcp]-diosgenin', '(25R)-spirost-5-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside', 'beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-', 'Collettiside III;CCRIS 4123', 'DTXSID50903916', 'Dioscin?', '3-O-(alpha-L-Rha-(1->4)-(alpha-L-Rha-(1->2))-beta-D-Glc)-diosgenin', '3-O-(alpha-L-Rha-(1->4)-(alpha-L-Rha-(1->2))-beta-D-Glc)diosgenin', '3-O-(alpha-L-Rhap-(1->4)-(alpha-L-Rhap-(1->2))-beta-D-Glcp)-diosgenin', '3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]diosgenin', 'Collettinside III', '(25R)-spirost-5-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-(alpha-L-mannopyranosyl-(1->4))-beta-D-glucopyranoside', 'DIOSCIN [MI]', 'DIOSCIN [WHO-DD]', 'Dioscin (Collettiside III)', 'GTPL840', 'SCHEMBL526528', 'CHEMBL507001', 'Dioscin, >=95% (HPLC)', 'VNONINPVFQTJOC-ZGXDEBHDSA-N', 'DTXCID101331877', 'GLXC-13125', 'HY-N0124', 'BDBM50088500', 's2379', 'AKOS022168201', 'CCG-270544', 'NS00093686', 'C08897', 'A880409', 'Q-100228', 'Q63395447', '(25r)-3beta-[2-O,4-O-bis(alpha-l-rhamnopyranosyl)-beta-d-glucopyranosyloxy]spirosta-5-ene', ""(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-HYDROXY-2-(HYDROXYMETHYL)-6-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-TETRAMETHYL-5'-OXASPIRO[OXANE-2,6'-PENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOSAN]-18'-ENEOXY]-5-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-3-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL"", '(3.BETA.,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4))-.BETA.-D-GLUCOPYRANOSIDE', '(3beta,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->4))-beta-D-GLUCOPYRANOSIDE', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-SPIROST-5-EN-3-YL O-6- DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L- MANNOPYRANOSYL-(1->4))-', '[(25R)-Spirost-5-en-3beta-yl]2-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', '3-O-beta-D-alpha-L-Rhamnopyranosyl(1->4)-[alpha-L-rhamnopyranosyl(1->2)]-beta-D-glucopyranoside-diosgenin', 'beta-D-GLUCOPYRANOSIDE, (3beta,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->4))-', 'DIOSGENIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-(1->2)-(.ALPHA.-L-RHAMNOPYRANOSYL-(1->4))-.BETA.-D-GLUCOPYRANOSIDE', 'DIOSGENIN 3-O-alpha-L-RHAMNOPYRANOSYL-(1->2)-(alpha-L-RHAMNOPYRANOSYL-(1->4))-beta-D-GLUCOPYRANOSIDE', 'MFCD02094174', 'Collettiside III; CCRIS 4123', 'Dioscin', 'Dioscin', '19057-60-4']"	868.482036	1.2417000000000042	both	mcebio	pluskal_mce_1D2_F4_id
LQFRYKBDZNPJSW-UHFFFAOYSA-N	LQFRYKBDZNPJSW	CS(=O)(=O)CCC#N	CS(=O)(=O)CCC#N	Dapansutrile	['Dapansutrile', '54863-37-5', '3-methanesulfonylpropanenitrile', '3-(methylsulfonyl)propanenitrile', 'OLT1177', 'OLT-1177', 'Dapansutrile [INN]', '3-Methylsulfonylpropionitrile', '3-methylsulfonylpropanenitrile', '3-(methanesulfonyl)propanenitrile', 'Propanenitrile, 3-(methylsulfonyl)-', '2Z03364G96', 'Dapansutrile(OLT1177)', 'Dapansutrile (USAN/INN)', 'Dapansutrile [USAN:INN]', 'DAPANSUTRILE [USAN]', 'Dapansutrile (OLT1177)', 'DAPANSUTRILE [WHO-DD]', '3-methylsulphonyl-propionitrile', 'SCHEMBL9934796', 'CHEMBL3989943', 'GTPL10056', 'LQFRYKBDZNPJSW-UHFFFAOYSA-N', 'DTXSID601336541', 'UNII-2Z03364G96', 'EX-A4519', 'BDBM50505850', 's8907', 'AKOS010140086', 'AC-36465', 'BS-45330', 'HY-17629', 'CS-0016785', 'D5955', 'D10920', 'E74469', 'EN300-332757', 'A936206', 'Q27255815', 'Z608063222', 'Dapansutrile', 'Dapansutrile', '54863-37-5']	133.019749	-0.0553199999999999	missing	mcebio	pluskal_mce_1D2_F4_id
IMKJGXCIJJXALX-SHUKQUCYSA-N	IMKJGXCIJJXALX	CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12	CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12	Sclareolide	['Sclareolide', '564-20-5', '(3aR)-(+)-Sclareolide', 'Norambreinolide', '12-Norambreinolide', 'CLAREOLIDE', '(+)-sclareolide', '(3aR,5aS,9aS,9bR)-Decahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan-2(1H)-one', '(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyldecahydronaphtho[2,1-b]furan-2(1H)-one', 'MLS001173371', '(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one', 'DTXSID8047686', '37W4O0O6E6', 'SMR000538921', 'Decahydrotetramethylnaphthofuranone', 'Norambreinolide, (+)-', 'UNII-37W4O0O6E6', 'MFCD00134168', 'Naphtho(2,1-b)furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)-', 'EINECS 209-269-0', 'CLARY SAGE LACTONE', 'SCLAREOLIDE [FHFI]', 'SCLAREOLIDE [INCI]', '(3a,R)-(+)-Sclareolide', 'SCHEMBL83395', 'Sclareolide (Norambreinolide)', 'CHEMBL304461', 'cid_929262', 'DTXCID6027686', 'FEMA NO. 3794', 'BDBM75178', 'CHEBI:156168', 'HMS2860M07', '(3aR)-(+)-Sclareolide, 97%', 'HY-N0129', 'Tox21_302544', 's2355', 'AKOS015901397', 'CCG-208493', 'DS-7369', 'NCGC00163620-01', 'NCGC00163620-03', 'NCGC00256856-01', '3a,4,5,5aalpha,6,7,8,9,9a,9balpha-decahydro-3abeta,6,6,9abeta-tetramethylnaphtho(2,1-b)furan-2(1H)-one', 'CAS-564-20-5', 'Naphtho(2,1-b)furan-2(1H)-one, 3a,4,5,5aalpha,6,7,8,9,9a,9balpha-decahydro-3abeta,6,6,9abeta-tetramethyl-', 'Naphtho(2,1-b)furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, (3aR-(3aalpha,5abeta,9aalpha,9bbeta))-', '(3aR)-(+)-Sclareolide, analytical standard', 'CS-0007855', 'S0847', '(3aR)-(+)-Sclareolide, natural, 97%, FG', 'H10516', 'A869953', 'SR-01000812893', 'SR-01000812893-3', 'BRD-K72925150-001-11-1', '(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzouran-2-one', '(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e]benzofuran-2-one', '(3AR-(3aalpha,5abeta,9aalpha,9bbeta))decahydro-3a,6,6,9a-tetramethylnaphth(2,1-b)furan-2(1H)-one', 'Sclareolide - Norambreinolide', 'Sclareolide', 'Sclareolide', '564-20-5']	250.19328	3.934600000000003	missing	mcebio	pluskal_mce_1D2_F4_id
YXWQTVWJNHKSCC-UHFFFAOYSA-N	YXWQTVWJNHKSCC	COc1c(OC)cc(CC2NCCc3cc(OC)c(OC)cc32)cc1	COc1c(OC)cc(CC2NCCc3cc(OC)c(OC)cc32)cc1	TETRAHYDROPAPAVERINE	['TETRAHYDROPAPAVERINE', '13074-31-2', '1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline', '1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline', '1-[(3,4-Dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline', 'Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-', '(+/-)-Tetrahydropapaverine', 'rac-Nor Laudanosine', '1,2,3,4-Tetrahydropapaverine', 'Tetrahydropapaverin', '1-((3,4-Dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline', 'EINECS 235-968-5', 'Papaverine, 1,2,3,4-tetrahydro-', '(+/-)-N-Norlaudanosine', 'TimTec1_002724', 'Oprea1_802595', 'MLS006011806', 'CHEMBL160919', 'SCHEMBL1076975', 'CHEBI:195380', 'DTXSID701018689', 'HMS1541L18', 'KUC103648N', 'CCG-26031', 'STK664098', 'AKOS003335113', 'AC-7467', 'NCGC00163633-01', 'NCGC00163633-02', 'NCGC00163633-03', 'SMR001483237', 'DB-049924', 'DB-225596', 'NS00040727', 'UNM000011058001', 'EN300-177753', 'A828340', 'SR-01000639215', 'SR-01000639215-3', '1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline', '1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline #', '1-[(3,4-Dimethoxyphenyl)Methyl]-1,2,3,4-Tetrahydro-6,7-Dimethoxy Isoquinoline', '1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;R-TETRAHYDROPAPAVERINE', 'ALBB-025297', 'isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride', '6429-04-5', 'Tetrahydropapaverine (hydrochloride)', 'Tetrahydropapaverine hydrochloride', '1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride', 'Tetrahydropapaverine HCl', 'Tetrahydroalkali hydrochloride', 'DL-Norlaudanosine hydrochloride', 'Norlaudanosine Hydrochloride', 'SCHEMBL6382627', 'Tetrahydropapaverine hydrochlorid', 'MFCD00035267', '1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride', '1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride', '1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE HCL', 'PubChem14134', 'MFCD03788189', 'Tetrahydropapaverinehydrochloride', 'CTK6J7467', 'Norlaudanosine HCl', 'ST50409679', '(R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquinoline hydrochloride', 'MolPort-001-770-233', 'BCP22904', 'BCP22905', 'HY-N0137', 'CCG-49784', 'NSC118072', '(R)-Tetrahydropapaverine hydrochloride', 'AKOS015900355', 'AC-8778', 'DS-2672', 'NSC-118072', '1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolineHydrochloride', 'AK109367', 'Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1)', 'SY037149', 'SY258049', 'DB-016699', 'DB-050126', 'CS-0007858', 'N0918', 'Papaverine,2,3,4-tetrahydro-, hydrochloride', 'SW219265-1', 'EN300-177752', 'A806141', 'Q-101021', 'SR-01000639215-1', 'Z1741981205', '(r)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquinoline', '1,2,3,4-tetrahydro-1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline hydrochloride', '1-(4,5-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-hydrochloride', '1-(4,5-dimethoxybenzyl)6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-hydrochloride', 'TETRAHYDROPAPAVERINE', 'Tetrahydropapaverine (hydrochloride)', '6429-04-5']	343.178358	1.13673	positive	mcebio	pluskal_mce_1D2_F4_id
CXQWRCVTCMQVQX-LSDHHAIUSA-N	CXQWRCVTCMQVQX	O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2)C1O	O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O	TAXIFOLIN	"['TAXIFOLIN', '(+)-Taxifolin', 'dihydroquercetin', '480-18-2', 'Distylin', 'Taxifoliol', '(+)-Dihydroquercetin', '(2R,3R)-Dihydroquercetin', '24198-97-8', 'Lavitol', 'Diquertin', 'Lariksin', '(+/-)-Taxifolin', '2,3-Dihydroquercetin', 'Flamena D', 'TAXIFOLIN-(+)', '17654-26-1', ""(2R,3R)-3,3',4',5,7-Pentahydroxyflavanone"", 'trans-Dihydroquercetin', '(2R,3R)-(+)-Taxifolin', ""3,5,7,3',4'-Pentahydroxyflavanone"", '(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one', '(+/-)-dihydroquercetin', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-', 'taxifolin (dihydroquercetin)', '(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one', 'UNII-9SOB9E3987', 'FLAMENA', 'CCRIS 9292', '(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE', '(+)-trans Taxifolin', 'CHEBI:17948', ""Flavanone, 3,3',4',5,7-pentahydroxy-"", '(+)-(2R,3R)-dihydroquercetin', '9SOB9E3987', '(2R-trans)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone', 'Taxifolin, (+/-)-', '(+/-)-trans Taxifolin', 'EINECS 207-543-4', 'EAS93SC1VS', '(+/-)-Taxifolin hydrate', ""3,3',4',5,7-Pentahydroxyflavanone"", 'BRN 0093548', 'Dihydroquercetin, (+/-)-', 'DTXSID8022450', '5-18-05-00451 (Beilstein Handbook Reference)', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-', ""Flavone, 2,3-dihydro-3,3',4',5,7-pentahydroxy-"", 'MFCD00006845', 'DIHYDROQUERCETIN, (+)-(2R,3R)-', 'trans dihydroquercetin', '(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-trans)-', '(?)-Taxifolin', '(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one', 'rel-(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, trans-(+/-)-', 'DQH', 'SMR000466389', '(+)-trans-Taxifolin', 'Dihydroquercetin hydrate', 'a cis or trans dihydroquercetin', '(+)-Dihydroquercetin; (+)-Taxifolin', 'Taxifolin (Tax)', '()-Taxifolin', '(2R,3R)-TRANS-DIHYDROQUERCETIN', ""(+)-3,3',4',5,7-Pentahydroxyflavanone"", 'UNII-EAS93SC1VS', 'SCHEMBL39786', 'MLS000759539', 'MLS001066341', 'MLS001074712', 'MLS001424044', 'MLS002153142', 'BIDD:ER0483', 'Taxifolin, analytical standard', 'DIHYDROQUERCETIN [INCI]', 'DTXCID502450', 'MEGxp0_000741', 'ACon1_000239', 'DIHYDROQUERCETIN [WHO-DD]', 'rel-(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one', 'BDBM212435', 'DTXSID301017215', 'HMS2051M22', 'HMS2234L14', 'HY-N0136', 'AC-935', 'MFCD11044454', 's2366', 'AKOS015965399', 'CCG-100909', 'CS-3365', 'DB02224', 'KS-1312', 'NC00159', 'NCGC00016024-08', 'NCGC00180750-01', '20254-28-8', 'AS-17723', ""3,3',4',5,7-Pentahydroxyflavanone hydrate"", 'NS00015857', 'SW197539-2', 'T3666', 'C01617', ""(2R,3R)-3,5,7,3',4'-Pentahydroxyflavanone"", 'Q412191', 'SR-01000759385', '(+)-TAXIFOLIN (CONSTITUENT OF MILK THISTLE)', ""Flavanone, 3,3',4',5,7-pentahydroxy-, (R,R)-"", 'J-011205', 'SR-01000759385-6', 'Taxifolin, primary pharmaceutical reference standard', '(+)-TAXIFOLIN (CONSTITUENT OF MARITIME PINE)', 'F40AB773-26FA-4112-A46D-DC970AF64BC1', ""Flavanone, 3,3',4',5,7-pentahydroxy-, (2R)-trans-"", ""Flavanone, 3,3',4',5,7-pentahydroxy-, trans-(+)-"", '(+)-TAXIFOLIN (CONSTITUENT OF MARITIME PINE) [DSC]', '(+)-TAXIFOLIN (CONSTITUENT OF MILK THISTLE) [DSC]', ""Flavanone, 3,3',4',5,7-pentahydroxy-, (2R,3R)-(+)-"", '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one, (2R-trans)-', '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-,(2R,3R)-rel-', '(2R,3R)-Taxifolin', 'TAXIFOLIN', 'Taxifolin', '480-18-2']"	304.058303	-1.2351700000000003	negative	mcebio	pluskal_mce_1D2_F4_id
ZRPZPNYZFSJUPA-UHFFFAOYSA-N	ZRPZPNYZFSJUPA	C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1	C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1	ARS-1620	['ARS-1620', '1698055-85-4', 'ARS-1323', 'ARS-1630', '1698024-73-5', '1698055-86-5', '(S)-1-(4-(6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one', '1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one', 'ARS1620', 'CHEMBL4214264', '1-(4-(6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one', '1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}prop-2-en-1-one', 'SCHEMBL16637284', 'GTPL10383', 'ARS1323', 'CHEBI:193597', 'ZRPZPNYZFSJUPA-UHFFFAOYSA-N', 'GLXC-26426', 'AMY16838', 'ARS 1323', 'ARS 1620', 'BCP29127', 'EX-A2714', 'EX-A2836', 'EX-A2837', 'YSC02473', 'YSC05586', 'ARS-1323?', 'BDBM50459706', 'HY-U00416', 'HY-U00417', 'NSC812172', 's8707', 'AKOS037648780', 'example 227 [US9840516B2]', 'NSC-812172', 'SB23244', 'AC-31602', 'AC-31607', 'AC-31608', 'BS-15572', 'SY235586', 'CS-0035015', 'CS-0035117', '(R)-1-(4-(6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one', '(S)-1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-quinazolinyl]-1-piperazinyl]-2-propen-1-one', '1-[4-[(7S)-6-chloro-8-fluoro-7-[(1S)-2-fluoro-6-hydroxyphenyl]-4-quinazolinyl]-1-piperazinyl]-2-propen-1-one', '1-{4-[(7Sa)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}prop-2-en-1-one', 'A16809', '(6E)-6-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)-1H-quinazolin-7-ylidene]-5-fluorocyclohexa-2,4-dien-1-one', 'ARS-1620', 'ARS-1630', '1698055-86-5']	430.10081	2.11714	both	mcebio	pluskal_mce_1D2_F4_id
YDQWDHRMZQUTBA-UHFFFAOYSA-N	YDQWDHRMZQUTBA	O=C1c2c(C(=O)c3c1cc(CO)cc3O)c(O)ccc2	O=C1c2c(C(=O)c3c1cc(CO)cc3O)c(O)ccc2	Aloe-emodin	['Aloe-emodin', 'Aloe emodin', '481-72-1', 'Aloeemodin', 'Aloe-emodine', 'Rhabarberone', '1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione', '3-Hydroxymethylchrysazine', '3-Hydroxymethylchrysazin', 'EMODINE', '1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone', '1,8-Dihydroxy-3-hydroxymethylanthraquinone', '9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-', '1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione', 'NSC 38628', 'CCRIS 3526', 'UNII-C8IYT9CR7C', 'C8IYT9CR7C', '3-(Hydroxymethyl)chrysazin', 'EINECS 207-571-7', 'BRN 2059062', 'CHEBI:2607', 'DTXSID2030695', 'NSC-38628', 'CHEMBL40275', '1,8-dihydroxy-3-hydroxymethyl-anthraquinone', 'DTXCID0010695', 'Anthraquinone, 1,8-dihydroxy-3-(hydroxymethyl)-', '4-08-00-03578 (Beilstein Handbook Reference)', 'NSC38628', '1,8-Dihydroxy-3-(hydroxymethyl)anthra-9,10-quinone', 'MFCD00017373', 'ANTHRAQUINONE, 1,8-DIHYDROXY-3-HYDROXYMETHYL-', 'DIHYDROXY-3-HYDROXYMETHYLANTHRAQUINONE, 1,8-', '1,8-Dihydroxy-3-(hydroxymethyl)-anthracene-9,10-dione (Aloe-Emodin)', 'SMR000470920', 'AloeEmodine', 'Aloe-emodol', 'Rottlerin?', 'Aloe-Emodine,(S)', 'ALOE-EMODIN [MI]', 'cid_10207', 'MLS000697563', 'MLS006011799', 'SCHEMBL309756', 'Aloe-emodin, analytical standard', 'Aloe-emodin, >=95% (HPLC)', 'HMS3655N16', 'BCP28272', 'EX-A6788', 'HY-N0189', 'Tox21_302400', 'AC-020', 'BBL027838', 'BDBM50085551', 'LMPK13040002', 's2259', 'STL146380', 'AKOS005720864', 'CCG-208456', 'CS-3709', '9, 1,8-dihydroxy-3-(hydroxymethyl)-', 'SMP2_000291', 'NCGC00163510-01', 'NCGC00163510-02', 'NCGC00163510-03', 'NCGC00255349-01', 'AS-11638', 'CAS-481-72-1', 'NCI60_003685', 'NS00018020', 'SW219916-1', 'Anthraquinone,8-dihydroxy-3-(hydroxymethyl)-', 'SR-01000765772', 'Q-100526', 'Q3533249', 'SR-01000765772-3', '1,8-Dihydroxy-3-(hydroxymethyl)anthra-9,10-quinone #', '1,8-Dihydroxy-3-hydroxymethyl-9,10-anthracenedione, 9CI', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-hydroxymethyl-anthracene', 'Diacerein impurity B, European Pharmacopoeia (EP) Reference Standard', '1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9,10-DIHYDROANTHRACENE-9,10-DIONE', 'InChI=1/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H', 'Aloe-emodin-[d5]', 'FT-0622062', 'Rhabarberone; 3-Hydroxymethylchrysazine', 'Aloe-emodin', 'Aloe emodin', '481-72-1']	270.052823	0.1671299999999999	missing	mcebio	pluskal_mce_1D2_F4_id
SRBFZHDQGSBBOR-ZRMNMSDTSA-N	SRBFZHDQGSBBOR	OC1COC(O)C(O)C1O	OC1OC[C@@H](O)[C@@H](O)[C@@H]1O	D-arabinopyranose	['D-arabinopyranose', '28697-53-2', '(3S,4R,5R)-Tetrahydro-2H-pyran-2,3,4,5-tetraol', '(3S,4R,5R)-oxane-2,3,4,5-tetrol', 'd(-)-arabinose', 'D-?Arabinose', 'CHEBI:46994', 'MFCD00064361', 'D-(-)-Arabinose, 99%', 'SCHEMBL112598', 'CHEMBL1222249', 'D-(-)-Arabinose, >=98%', 'D-(-)-Arabinose, 98.5%', 'SRBFZHDQGSBBOR-ZRMNMSDTSA-N', 'DTXSID101316251', 'HY-N7082', 's5134', 'AKOS016843688', 'CCG-266200', 'D-(-)-Arabinose, BioXtra, >=98%', 'NCGC00165986-01', 'AS-12470', 'CS-0030746', 'NS00074104', 'A-8200', 'C00216', 'EN300-107811', '(3S,4R,5R)-Tetrahydropyran-2,3,4,5-tetrol', 'D-(-)-Arabinose, for microbiology, >=99.0%', 'O_FULL_00000100000000_GS_790', 'Q27120748', 'Z1255360576', '03CC4623-88D1-42C5-8561-3E19735C47D4', 'WURCS=2.0/1,1,0/[a122h-1x_1-5]/1/', 'D-\u200bArabinose', 'D-arabinopyranose', 'D-\u200bArabinose', '28697-53-2']	150.052823	-2.5823000000000005	missing	mcebio	pluskal_mce_1D2_F4_id
WMBOCUXXNSOQHM-FLIBITNWSA-N	WMBOCUXXNSOQHM	CCCC=C1OC(=O)c2ccccc12	CCC/C=C1\OC(=O)c2ccccc12	551-08-6	['551-08-6', 'n-butylidenephthalide', '3-Butylidenephthalide', '(Z)-Butylidenephthalide', '72917-31-8', 'Butylidenephthalide', 'BdPh', '1(3H)-Isobenzofuranone, 3-butylidene-, (3Z)-', '(Z)-3-Butylidenephthalide', 'Ligusticum lactone', '3-Butylideneisobenzofuran-1(3H)-one', 'Z-butylidenephthalide', '(3Z)-3-butylidene-2-benzofuran-1-one', '3-Butylidenephthalide-d8', '(Z)-3-butylideneisobenzofuran-1(3H)-one', 'CHEMBL249592', '(3Z)-3-Butylidene-2-benzofuran-1(3H)-one', 'CHEBI:68233', '6GM611H175', 'NSC-325307', 'Phthalide, 3-butylidene-', '3-Butylidenephthalide, (Z)-', '1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-', 'UNII-6GM611H175', '(E)-Butylidene phthalide', 'trans-3n-butylidenephthalide', 'SCHEMBL290482', 'DTXSID30993698', 'BUTYLIDENEPHTHALIDE, (Z)-', 'HY-N0336', 'BDBM50241315', 'MFCD00047319', 'NSC325307', 's6493', '(3Z)-3-butylideneisobenzofuran-1-one', 'AKOS024286816', 'AC-34145', 'BS-49282', '3-Butylidene Phthalide(Cis Trans mixture)', '1ST164634', 'CS-0008897', 'C16924', 'F17666', '(3Z)-3-BUTYLIDENE-1(3H)-ISOBENZOFURANONE', '1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-, (Z)-', 'Q27136726', 'mixture of cis and trans isomers,  inverted exclamation markY96%', 'InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8', 'e-butylidenephthalide', 'A14633', '551-08-6', '3-Butylidenephthalide', '551-08-6']	188.08373	2.888580000000001	missing	mcebio	pluskal_mce_1D2_F4_id
HYJVYOWKYPNSTK-UONOGXRCSA-N	HYJVYOWKYPNSTK	O=C(NC(c1ccccc1)C(O)C(=O)O)c1ccccc1	O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O)c1ccccc1	132201-33-3	['132201-33-3', 'N-Benzoyl-(2R,3S)-3-phenylisoserine', '(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoic acid', '(2R,3S)-N-Benzoyl-3-phenyl Isoserine', '(2R,3S)-N-Benzoyl-3-phenylisoserine', 'N-Benzoyl-3-phenylisoserine, (2R,3S)-', 'D998Q2WJCM', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (alphaR,betaS)-', 'N-BENZOYL-(2R,3S)-3-AMINO-2-HYDROXY-3-PHENYL-PROPIONIC ACID', '188003-77-2', 'MFCD00274633', '(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phenylpropanoic Acid ((2R,3S)-N-Benzoyl-3-phenylisoserine)', 'UNII-D998Q2WJCM', '(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phenylpropionic acid; (2R,3S)-N-Benzoyl-3-phenylisoserine; N-Benzoyl-(2R,3S)-3-phenylisoserine; Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (alphaR,betaS)-; Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, [R-(R*,S*)]-; Taxol side chain acid', 'SCHEMBL6277', 'CHEMBL134943', '(2R,3S)-3-Benzoylamino-2-hydroxy-3-phenyl-propionic acid', 'DTXSID10157433', 'HYJVYOWKYPNSTK-UONOGXRCSA-N', 'AMY16032', 'BCP22946', 'HY-N2380', 's9395', 'AKOS015917754', 'AC-9033', 'BCP9000974', 'CCG-267321', 'N-benzoyl-(2R,3S)-3-phenyl-isoserine', 'N-Benzoyl-(2R,3S,)-3-phenylisoserine', 'AS-13810', 'BP-22968', 'BCP0726000152', 'DB-002312', 'CS-0022559', 'N-Benzoyl-(2R,3S)-3-phenylisoserine, 98%', 'F14253', 'J-006139', 'Q27276267', '(2R,3S)-3-(benzamido)-2-hydroxy-3-phenylpropanoic acid', '(2R,3S)-rel-3-Benzamido-2-hydroxy-3-phenylpropanoic acid', '(2R,3S)-rel-3-Benzamido-2-hydroxy-3-phenylpropanoicacid', 'N-Benzoyl-(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid', '(2R,3S)-3-BENZOYLAMINO-2-HYDROXY-3-PHENYLPROPIONIC ACID', '(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOIC ACID', 'BENZENEPROPANOIC ACID, .BETA.-(BENZOYLAMINO)-.ALPHA.-HYDROXY-, (.ALPHA.R,.BETA.S)-', 'taxol side chain', '(2R,3S)-N-Benzoylphenylisoserine', 'rel-N-Benzoyl-(2R,3S)-3-phenylisoserine', '132201-33-3', 'N-Benzoyl-(2R,3S)-3-phenylisoserine', '132201-33-3']	285.100108	1.49378	both	mcebio	pluskal_mce_1D2_F4_id
ORQGHAJIWGGFJK-UHFFFAOYSA-N	ORQGHAJIWGGFJK	O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12	O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12	AT-007	['AT-007', '2170729-29-8', 'Govorestat', '2-(4-Oxo-3-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid', 'Gavorestat', 'AT007', 'Govorestat [USAN]', '6JLQ8K35KK', '2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid', '(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid', 'GOVORESTAT [INN]', 'UNII-6JLQ8K35KK', 'CHEMBL4650327', 'SCHEMBL19747408', 'C17H10F3N3O3S2', 'ORQGHAJIWGGFJK-UHFFFAOYSA-N', 'EX-A3180', 'MFCD32263046', 'WHO 11608', 'ZB1621', 'AKOS037649079', 'AT-007?', 'AC-36354', 'BS-16512', 'HY-129586', 'CS-0106794', 'D81255', '(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4- dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid', '(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}thieno[3,4-d]pyridazin-1-yl)acetic acid', 'Thieno[3,4-d]pyridazine-1-acetic acid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-', 'XYK', 'AT-007', 'AT-007', '2170729-29-8']	425.011568	3.6408200000000015	positive	mcebio	pluskal_mce_1D2_F5_id
IUVCFHHAEHNCFT-INIZCTEOSA-N	IUVCFHHAEHNCFT	CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1	CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1	Umbralisib	['Umbralisib', '1532533-67-7', 'TGR-1202', 'rp-5264', 'TGR1202', 'TGR-1202 free base', 'RP5264', 'Umbralisib [USAN]', '(S)-2-(1-(4-amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one', 'TGR-1202 base', '38073MQB2A', 'TGR 1202', 'UNII-38073MQB2A', 'RP 5264', 'TGR 1202 [WHO-DD]', '2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one', '2-((1S)-1-(4-Amino-3-(3-fluoro-4-(1-methylethoxy)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-1-benzopyran-4-one', 'example A1 (US2014011819)', 'example A1 [US2014011819]', '4H-1-BENZOPYRAN-4-ONE, 2-((1S)-1-(4-AMINO-3-(3-FLUORO-4-(1-METHYLETHOXY)PHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)ETHYL)-6-FLUORO-3-(3-FLUOROPHENYL)-', 'umbralisibum', 'UMBRALISIB [INN]', 'Umbralisib (USAN/INN)', 'UMBRALISIB [WHO-DD]', 'GTPL8916', 'CHEMBL3948730', 'SCHEMBL15557416', 'IUVCFHHAEHNCFT-INIZCTEOSA-N', 'BDBM184556', 'DTXSID601337137', 'BCP24686', 'EX-A1645', 'MFCD28386165', 'NSC793696', 'NSC800405', 's8194', 'AKOS025396183', 'CCG-270101', 'CS-5243', 'DB14989', 'NSC-793696', 'NSC-800405', 'AC-33183', 'AS-52257', 'HY-12279', 'US9150579, B1', 'D11322', 'P14656', 'A901657', 'Q27088612', '(S)-2-(1-(4-amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one;RP-5264', 'Ukoniq', 'TGR-1202; RP5264', 'Umbralisib', 'Umbralisib', '1532533-67-7']	571.183124	5.047980000000004	both	mcebio	pluskal_mce_1D2_F5_id
OUDXRNQPVSMGDW-UHFFFAOYSA-N	OUDXRNQPVSMGDW	O=C(Nc1c(O)ccc(Cl)c1)Nc1c(Cl)ccc(C(F)(F)F)c1	O=C(Nc1c(O)ccc(Cl)c1)Nc1c(Cl)ccc(C(F)(F)F)c1	501684-93-1	"['501684-93-1', 'NS 1738', 'NS-1738', 'NS1738', ""Urea, N-(5-chloro-2-hydroxyphenyl)-N'-(2-chloro-5-(trifluoromethyl)phenyl)-"", 'NSC-213859', '1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea', 'CHEMBL407217', '3-(5-chloro-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]urea', ""N-(5-CHLORO-2-HYDROXYPHENYL)-N'-[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]UREA"", '9822RX831L', 'NSC 213859', '1-(5-chloro-2-hydroxyphenyl)-3-(2-chloro-5-(trifluoromethyl)phenyl)urea', 'UNII-9822RX831L', 'NSC213859', 'GTPL4000', 'SCHEMBL1459621', 'DTXSID50309712', 'EX-A5956', 'BDBM50374401', 'AKOS016371457', 'AS-55947', 'HY-12151', 'DB-237842', 'CS-0003117', 'D80661', 'Q27088051', '1-(5-chloro-2-hydroxy-phenyl)-3-(2-chloro-5-trifluoromethyl-phenyl)-urea', ""N-(3-Chloro-6-hydroxy-phenyl)-N'-(2-chloro-5-trifluoromethyl-phenyl)urea"", ""N-(5-Chloro-2-hydroxyphenyl)-N'-[2-c hloro-5-(trifluoromethyl)phenyl]urea"", 'XG3', 'A17079', '501684-93-1', 'NS 1738', '501684-93-1']"	363.999318	4.0834600000000005	negative	mcebio	pluskal_mce_1D2_F5_id
BVJSXSQRIUSRCO-UHFFFAOYSA-N	BVJSXSQRIUSRCO	CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1	CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1	Tenovin-6	['Tenovin-6', '1011557-82-6', 'Tenovin 6', '4-tert-Butyl-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide', 'CHEMBL595354', 'CHEBI:77729', '4-(tert-butyl)-N-((4-(5-(dimethylamino)pentanamido)phenyl)carbamothioyl)benzamide', 'Benzamide, N-[[[4-[[5-(dimethylamino)-1-oxopentyl]amino]phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)-', '4-tert-butyl-N-(4-(5-(dimethylamino)pentanamido)phenylcarbamothioyl)benzamide', '4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide', '4-tert-butyl-N-[(4-{[5-(dimethylamino)pentanoyl]amino}phenyl)carbamothioyl]benzamide', 'MFCD11976906', 'Tnv 6', 'SCHEMBL907478', 'US8501991, Tenovin 6', 'BDBM99917', 'DTXSID50647242', 'EX-A350', 'BVJSXSQRIUSRCO-UHFFFAOYSA-N', 'HMS3648C14', 'HMS3652F12', 'BCP08547', 'AKOS026750220', 'CCG-208692', 'CS-1976', 'NCGC00263616-04', 'AC-32966', 'AS-16762', 'HY-15510', 'Tenovin6 ;Tenovin 6;Tnv-6; Tnv6;Tnv 6', 'FT-0708864', 'SW220061-1', 'SR-01000946351', 'J-000331', 'SR-01000946351-1', 'Q27147321', 'F1W', 'N-[[[4-[[5-(dimethylamino)-1-oxopentyl]amino]phenyl]amino]thioxomethyl]-4- (1,1-dimethylethyl)-benzamide', 'N-[[[4-[[5-(Dimethylamino)-1-oxopentyl]amino]phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)-benzamide', 'DA-48390', '1011301-29-3', 'Tenovin-6 (Hydrochloride)', 'Tenovin 6 Hydrochloride', 'Tenovin-6 Hydrochloride', 'Tenovin 6 (Hydrochloride)', 'CHEMBL1945130', 'Tenovin 2', 'Tenovin6 hydrochloride', 'SCHEMBL907346', 'BCP18122', 'EX-A4096', 'HY-15510B', 's4900', 'CCG-269623', '4-(Tert-butyl)-N-((4-(5-(dimethylamino)pentanamido)phenyl)carbamothioyl)benzamide hydrochloride', 'AC-36468', 'MS-29130', 'F85008', 'A921712', 'Tenovin-6', 'Tenovin-6 (Hydrochloride)', '1011301-29-3']	454.240247	3.910660000000002	positive	mcebio	pluskal_mce_1D2_F5_id
SHKNIJKASRGSEG-UHFFFAOYSA-N	SHKNIJKASRGSEG	CC1CN(C(=O)Nc2cc(Cl)c(Cl)cc2)C(=Nc2ccc(F)cc2)S1	CC1CN(C(=O)Nc2cc(Cl)c(Cl)cc2)C(=Nc2ccc(F)cc2)S1	JR-AB2-011	['JR-AB2-011', '2411853-34-2', 'SCHEMBL24293043', 'MS-26726', 'HY-122022', 'CS-0081286', 'G16719', 'N-(3,4-Dichlorophenyl)-2-(4-fluorophenyl)imino-5-methyl-1,3-thiazolidine-3-carboxamide', 'JR-AB2-011', 'JR-AB2-011', '2411853-34-2']	397.021867	5.0281800000000025	positive	mcebio	pluskal_mce_1D2_F5_id
JXSVVZKPEDIRTN-DHZHZOJOSA-N	JXSVVZKPEDIRTN	Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(C=Cc3ccccn3)n[nH]4)c2)c1	Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1	319460-94-1	['319460-94-1', 'AG-13958', 'AG13958', 'AG 13958', '(E)-N-(2-fluoro-5-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)amino)phenyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide', 'BK72RP7F7D', 'AG-013958', '1H-Pyrazole-5-carboxamide, N-(2-fluoro-5-((3-((1E)-2-(2-pyridinyl)ethenyl)-1H-indazol-6-yl)amino)phenyl)-1,3-dimethyl-', 'UNII-BK72RP7F7D', 'SCHEMBL5247290', 'SCHEMBL6491425', 'CHEMBL3545335', 'BCPP000423', 'BCP01979', 's2211', 'AKOS015904194', 'BCP9000248', 'NCGC00387023-01', '(E)-N-(2-fluoro-5-(3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-ylamino)phenyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide', 'AG013958', 'HY-15492', 'CS-0006794', 'A875759', 'J-502056', 'N-[2-Fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]phenyl]-2,5-dimethylpyrazole-3-carboxamide', '319460-94-1', 'AG-13958', '319460-94-1']	467.186987	3.5161300000000013	both	mcebio	pluskal_mce_1D2_F5_id
UXOWGYHJODZGMF-QORCZRPOSA-N	UXOWGYHJODZGMF	COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1	COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1	Aliskiren	['Aliskiren', '173334-57-1', 'Rasilez', 'SPP100', 'SPP 100', 'Aliskiren(CGP 60536)', 'UNII-502FWN4Q32', 'CGP60536B', 'HSDB 7843', 'SPP-100', 'Aliskiren fumarate', 'CHEBI:601027', '502FWN4Q32', 'CGP-060536B', 'CHEMBL1639', '(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide', 'CGP 60536', 'DTXSID40891494', '(2S,4S,5S,7S)-5-AMINO-N-(2-CARBAMOYL-2-METHYLPROPYL)-4-HYDROXY-2-ISOPROPYL-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-8-METHYLNONANAMIDE', 'Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis-(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-', '5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide fumarate', 'Aliskiren [INN]', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide', 'Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-', 'NCGC00186464-01', 'aliskirene', 'aliskirenum', 'Aliskireno', 'CGP 60536;CGP60536B;SPP 100', 'Aliskiren [USAN:INN:BAN]', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonamide', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonamide', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methyl-2-(propan-2-yl)nonanamide', '(2S,4S,5S,7S)-5-amino-N-[2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide', 'Rasilez (TN)', 'Aliskiren-hemifumarate', 'ALISKIREN [MI]', 'Aliskiren (USAN/INN)', 'ALISKIREN [HSDB]', 'ALISKIREN [USAN]', 'ALISKIREN [VANDF]', 'ALISKIREN [WHO-DD]', 'ALISKIREN [EMA EPAR]', 'SCHEMBL455490', 'GTPL4812', 'BDBM17950', 'C09XA02', 'UXOWGYHJODZGMF-QORCZRPOSA-N', 'DTXCID401030595', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide', 'MFCD09839018', 's5767', 'AKOS015852572', 'AKOS015888741', 'CS-0443', 'DB09026', 'NCGC00186464-02', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide', '2(S),4(S),5(S),7(S)-N-(2-carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-(4-methoxy-3-(3-methoxypropoxy)phenyl)octanamid hemifumarate', 'AS-80517', 'HY-12176', 'SBI-0206888.P001', 'NS00007787', 'D03208', 'EN300-708809', 'AB01274865-01', 'AB01274865_02', 'AB01274865_03', 'Q414904', 'BRD-K30020243-051-01-7', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl)-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonamide', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxo-propyl)-4-hydroxy-2-isopropyl-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-nonanamide', '(2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide', '(2s,4s,5s,7s)-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-8-methylnonanamide', '1327153-71-8', '2(S),4(S),5(S),7(S)-N-(2-carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-', '5(S)-Amino-4(S)-hydroxy-2(S),7(S)-diisopropyl-8-[4-methoxy-3-(3-methoxypropyloxy)-phenyl]-octanoic acid N-(2-carbamoyl-2,2-dimethyl-ethyl)-amide', 'C41', '173334-58-2', '(2s,4s,5s,7s)-5-amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide', 'STL386835', 'Aliskiren (hemifumarate)', 'Aliskiren hemifumarate', 'Tekturna', 'Enviage', 'Riprazo', 'Sprimeo', 'SPP-100B', 'CHEBI:53777', 'C8A0P8G029', 'NSC-759185', 'ALISKIRENFUMARATE', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;(E)-but-2-enedioic acid', 'Aliskiren fumarate [USAN]', 'UNII-C8A0P8G029', 'Aliskiren fumarate [USAN:JAN]', 'Tekturna (TN)', 'Bis(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methyl-2-(1-methylethyl)nonanamide) (2E)-but-2-enedioate', 'Bis(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide] (2E)-but-2-enedioate', 'CGP-60536', 'Aliskiren hemifumarate- Bio-X', 'SCHEMBL187762', 'ALISKIREN (AS FUMARATE)', 'Aliskiren fumarate (JAN/USAN)', 'ALISKIREN FUMARATE [JAN]', 'CHEMBL3545059', 'CGP 60536 (hemifumarate);CGP60536B (hemifumarate);SPP 100 (hemifumarate)', 'CGP-60536B', 'ALISKIREN FUMARATE [MART.]', 'ALISKIREN HEMIFUMARATE [MI]', 'ALISKIREN FUMARATE [WHO-DD]', 'MFCD10566724', 's2199', 'ALISKIREN HEMIFUMARATE [VANDF]', 'AKOS015896419', 'CCG-270658', 'CS-0729', 'KS-1395', 'NSC 759185', 's12129', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide hemifumarate', 'BA164146', 'HY-12177', 'ALISKIREN HEMIFUMARATE [ORANGE BOOK]', 'SW222231-1', 'D06412', 'EN300-122378', 'RASITRIO COMPONENT ALISKIREN HEMIFUMARATE', 'TEKAMLO COMPONENT ALISKIREN HEMIFUMARATE', 'VALTURNA COMPONENT ALISKIREN HEMIFUMARATE', 'AMTURNIDE COMPONENT ALISKIREN HEMIFUMARATE', 'RASILAMLO COMPONENT ALISKIREN HEMIFUMARATE', 'ALISKIREN HEMIFUMARATE COMPONENT OF RASITRIO', 'ALISKIREN HEMIFUMARATE COMPONENT OF TEKAMLO', 'ALISKIREN HEMIFUMARATE COMPONENT OF VALTURNA', 'RAPRAZO-HCT COMPONENT ALISKIREN HEMIFUMARATE', 'RASILEZ-HCT COMPONENT ALISKIREN HEMIFUMARATE', 'SPRIMEO-HCT COMPONENT ALISKIREN HEMIFUMARATE', 'ALISKIREN HEMIFUMARATE COMPONENT OF AMTURNIDE', 'ALISKIREN HEMIFUMARATE COMPONENT OF RASILAMLO', 'TEKTURNA HCT COMPONENT ALISKIREN HEMIFUMARATE', 'ALISKIREN HEMIFUMARATE COMPONENT OF RAPRAZO-HCT', 'ALISKIREN HEMIFUMARATE COMPONENT OF RASILEZ-HCT', 'ALISKIREN HEMIFUMARATE COMPONENT OF SPRIMEO-HCT', 'Q27124205', 'ALISKIREN HEMIFUMARATE COMPONENT OF TEKTURNA HCT', 'Z1541759907', '(?S,?S,?S,?S)-?-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-?-hydroxy-4-methoxy-3-(3-methoxypropoxy)-?,?-bis(1-methylethyl)benzeneoctanamide hemifumarate', '5-Amino-N-(3-amino-2,2-diMe-3-oxoprop)-4-OH-2-isoprop-7-[4-MeO-3-(3-MeO-propoxy)benzyl]-8-methylnonanamide hemifumarate', 'Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-, (2E)-2-butenedioate (2:1) (salt)', 'bis((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide); but-2-enedioic acid', 'bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide) fumarate', 'bis{(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide} (2E)-but-2-enedioate', 'CGP 60536 (hemifumarate); CGP60536B (hemifumarate); SPP 100 (hemifumarate)', 'Aliskiren', 'Aliskiren (hemifumarate)', '173334-58-2']	551.393436	2.313970000000004	both	mcebio	pluskal_mce_1D2_F5_id
MZOPWQKISXCCTP-UHFFFAOYSA-N	MZOPWQKISXCCTP	CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O	Malonoben	"['Malonoben', 'tyrphostin A9', '10537-47-0', 'Tyrphostin 9', '2-(3,5-Di-tert-butyl-4-hydroxybenzylidene)malononitrile', 'NSC 242557', 'GCP 5126', 'ENT 27910', 'Tyrphostin 9 (RG-50872, Malonaben, SF 6847)', 'SF 6847', 'RG-50872', '(3,5-Di-t-butyl-4-hydroxybenzylidene)malononitrile', 'AG 17', 'S-15126', '3,5-di-t-Butyl-4-hydroxy-benzylidenemalononitrile', 'MLS002702095', '87TE8MRS65', 'CHEBI:82168', 'GCP5126', '2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile', 'Propanedinitrile, 2-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-', 'MFCD00209853', 'NSC242557', 'NSC-242557', '2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile', '2,6-Di-tert-butyl-4-(2,2-dicyanovinyl)phenol', 'Malonoben [ANSI]', '3,5-Di-tert-butyl-4-hydroxybenzilidenemalononitrile', '(3,5-Di-tert-butyl-4-hydroxy-benzylidene)malononitrile', '(3,5-di-tert-butyl-4-hydroxybenzylidene)propanedinitrile', '3,5-DI-TERT-BUTYL-4-HYDROXYBENZYLIDENEMALONONITRILE', 'Caswell No. 291AA', '[[3,5-bis(1,1-Dimethylethyl)-4-hydroxyphenyl]methylene]propanedinitrile', '2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-propanedinitrile', 'Gulf S-15126', ""(6S)-2-[(3-Chloro-4-fluorophenyl)methyl]-N,8-diethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-6-methyl-1,9-dioxo-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxam"", 'SMR001230759', 'Malonoben [ANSI:ISO]', 'EPA Pesticide Chemical Code 537200', 'BRN 2700764', 'UNII-87TE8MRS65', 'Malonaben', 'AI3-27910', 'tyrphostin-A9', '((3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL)METHYLENE)PROPANEDINITRILE', 'propanedinitrile, 2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-', 'Tyrphostin AG 17', 'SF-6847', 'Tyrphostin 9AG-17', 'Tyrphostin A9, solid', 'TYRPHOSTINA9', 'MALONOBEN [ISO]', 'Lopac-T-182', 'BiomolKI_000020', '2-((3,5-Bis(1,1-dimethyl)-4-hydroxyphenyl)methylene)propanedinitrile', 'BiomolKI2_000009', '2-((3,5-bis(1,1-Dimethylethyl)-4-hydroxyphenyl)methylene)propanedinitrile', 'Propanedinitrile, ((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-', 'Neuro_000115', 'CBiol_001719', 'Lopac0_001254', 'Oprea1_168738', 'BMK1-C8', 'BSPBio_001200', 'KBioGR_000540', 'KBioSS_000540', '4-10-00-02178 (Beilstein Handbook Reference)', 'MLS002153354', 'CHEMBL78150', 'SCHEMBL120440', 'TYRPHOSTIN 9, AG-9', 'Tyrphostin 9 (SF 6847)', 'AG17', 'BDBM4325', 'DTXSID1042106', 'KBio2_000540', 'KBio2_003108', 'KBio2_005676', 'KBio3_000979', 'KBio3_000980', 'Malononitrile, (3,5-di-tert-butyl-4-hydroxybenzylidene)-', 'Bio1_000005', 'Bio1_000494', 'Bio1_000983', 'Bio2_000440', 'Bio2_000920', 'HMS1362L21', 'HMS1792L21', 'HMS1990L21', 'HMS2232D08', 'HMS3263L10', 'HMS3371F08', 'HMS3403L21', 'HMS3651J06', 'MALONONITRILE, 3,5-DI-tert-BUTYL-4-HYDROXYBENZYLIDENE-', '2-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]propanedinitrile', 'BCP06486', 'GCP-5126', 'Tox21_501254', 'HSCI1_000185', 's2895', 'STL406446', 'AKOS024319213', 'Propanedinitrile,2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-', 'CCG-100624', 'CS-1033', 'LP01254', 'SDCCGSBI-0051221.P002', 'IDI1_002195', 'benzylidenemalononitrile (BMN) deriv. 9', 'NCGC00015992-01', 'NCGC00015992-02', 'NCGC00015992-03', 'NCGC00015992-04', 'NCGC00015992-05', 'NCGC00015992-06', 'NCGC00015992-07', 'NCGC00094494-01', 'NCGC00094494-02', 'NCGC00094494-03', 'NCGC00094494-04', 'NCGC00094494-05', 'NCGC00261939-01', 'AC-32053', 'HY-15511', 'LS-14656', 'NCI60_001943', 'SF 6847;RG-50872', 'EU-0101254', 'NS00123653', 'SW219498-1', 'T-182', 'T3667', 'C19039', 'N10851', 'AG 17 - CAS 10537-47-0', 'SR-01000075534', 'J-001407', 'J-524054', 'Malononitrile,5-di-tert-butyl-4-hydroxybenzylidene-', 'SR-01000075534-1', '3,5-di-tert-butyl-4-hydroxybenzylidene-malononitrile', 'BRD-K40255344-001-04-4', 'BRD-K40255344-001-05-1', 'Q27155778', '(3,5-di-tert-butyl-4-hydroxybenzylidene)-Malononitrile', '2-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-malononitrile', '3,5-DI-TERT-BUTYL-4-HYDROXYBENZYLIDENEMALONITRILE', '2-[[3,1-dimethyl)-4-hydroxyphenyl]methylene]propanedinitrile', '2-[[3,1-dimethylethyl)-4-hydroxyphenyl]methylene]propanedinitrile', '[[3,5-bis(1,1-Dimethylethyl)-4-hydroxyphenyl]methylene]-propanedinitrile', 'Propanedinitrile,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-', '[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]propanedinitrile, 9CI', 'Tyrphostin A9, Tyrphostin 9, 2-(3,5-Di-tert-butyl-4-hydroxybenzylidene)malononitrile, Propanedinitrile, 2-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-; alpha-Cyano-(3,5-di-t-butyl-4-hydroxy)cinnamonitrile; Malonoben', 'MCK103008', 'A11949', 'Tyrphostin 9; Malonoben', 'Malonoben', 'Tyrphostin A9', '10537-47-0']"	282.173213	3.791220000000003	negative	mcebio	pluskal_mce_1D2_F5_id
JZNZSKXIEDHOBD-UHFFFAOYSA-N	JZNZSKXIEDHOBD	O=C(O)CN1CCN(CC(=O)O)CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1	O=C(O)CN1CCN(CC(=O)O)CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1	138168-36-2	"['138168-36-2', ""2,2',2''-(10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid"", '2-[4,10-bis(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid', '1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,10-[2,3-dihydroxy-1-(hydroxymethyl)propyl]-', ""2,2',2''-[10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid"", 'rel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid', '770691-21-9', 'SCHEMBL1875231', 'CHEMBL2111181', 'DTXSID50869881', 'JZNZSKXIEDHOBD-UHFFFAOYSA-N', 'Gadobutrol', '10-[1-(Hydroxymethyl)-2,3-dihydroxypropyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid', 'ZK 135079', '138168-36-2', 'Gadobutrol', '770691-21-9']"	450.232579	-3.824099999999991	missing	mcebio	pluskal_mce_1D2_F5_id
GVKKJJOMQCNPGB-JTQLQIEISA-N	GVKKJJOMQCNPGB	CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C	C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C	Cryptotanshinone	['Cryptotanshinone', '35825-57-1', 'Tanshinone c', 'Cryptotanshinon', '(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione', '(15R)-cryptotanshinone', 'C19H20O3', 'UNII-5E9SXT166N', '5E9SXT166N', '(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione', 'MLS001049002', 'DTXSID0044072', '(R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11-dione', 'MFCD07636810', 'SMR000387041', '4733-35-1', '1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl[1,2-b]furan-10,11-dione', '(-)-Cryptotanshinone', '(1R)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g]benzofuran-10,11-dione', '1,2,6,7,8,9-hexahydro-1,6,6-trimethyl- (R)-phenanthro(1,2-b)furan-10,11-dione', 'Phenanthro(1,2-b)furan-10,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (R)-', 'PHENANTHRO(1,2-B)FURAN-10,11-DIONE, 1,2,6,7,8,9-HEXAHYDRO-1,6,6-TRIMETHYL-, (1R)-', 'Cryptotanshinon;Tanshinone c', 'SR-01000758222', 'Cyptotanshinone', 'NSC686518', 'starbld0002638', 'SPECTRUM1505812', 'CHEMBL187460', 'cid_160254', 'SCHEMBL5940386', 'DTXCID8024072', 'BDBM57938', 'CHEBI:149838', 'GVKKJJOMQCNPGB-JTQLQIEISA-N', 'HMS2269A22', 'BCP02909', 'Cryptotanshinone, >=90% (HPLC)', 'Cryptotanshinone, >=98% (HPLC)', 'HY-N0174', 'Cryptotanshinone, analytical standard', 'HB1434', 's2285', 'AKOS015895392', 'BCP9000554', 'CCG-208561', 'CS-3276', 'DB15579', 'NCGC00163650-01', 'NCGC00163650-02', 'BS-17094', 'NCI60_031208', 'BCP0726000307', 'C3363', 'EN300-7416850', 'A822990', 'Q-100429', 'SR-01000758222-3', 'SR-01000758222-4', 'BRD-K33336844-001-05-3', 'Q27261913', 'CRYPTOTANSHINONE (CONSTITUENT OF CHINESE SALVIA)', 'Z2037317972', 'CRYPTOTANSHINONE (CONSTITUENT OF CHINESE SALVIA) [DSC]', 'Phenanthro[1,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (1R)-', '(1R)-1,6,6-trimethyl-1H,2H,6H,7H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione', '(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g]benzofuran-10,11-dione', '(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g]benzofuran-10,11-quinone', '(R)-(-)-1,6,6-Trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11-dione', '(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethylphenanthro[1,2-b]furan-10,11-dione', 'Phenanthro[1,2-b]furan-10,11-dione,1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (R)-', 'Cryptotanshinon; Tanshinone c', 'Cryptotanshinone', 'Cryptotanshinone', '35825-57-1']	296.141244	3.2244600000000023	missing	mcebio	pluskal_mce_1D2_F5_id
KMPWYEUPVWOPIM-KODHJQJWSA-N	KMPWYEUPVWOPIM	C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	CINCHONIDINE	['CINCHONIDINE', '485-71-2', '(-)-Cinchonidine', '(8S,9R)-Cinchonidine', 'Cinchovatine', 'alpha-Quinidine', 'Cinchovatine-', 'MFCD00006783', 'L-Cinchonidine', 'TCMDC-123934', 'cinchonine', '(8S,9R)-cinchonan-9-ol', 'a-quinidine', '(8alpha,9R)-Cinchonan-9-ol', '1U622LRA8Z', 'CHEBI:3703', '485-71-2 (free base)', '(R)-quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '.alpha.-Quinidine', 'NSC 5364', 'NSC-5364', 'Cinchonan-9-ol, (8.alpha.,9R)-', '(R)-4-quinolyl-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol', '(R)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-quinolin-4-ylmethanol', 'Cinchonan-9-ol, (8a,9R)-', '(8-alpha,9R)-Cinchonan-9-ol', 'SR-05000001575', 'UNII-1U622LRA8Z', '(8alpha,9R)Cinchonan-9-ol', '-Quinidine', '(-)cinchonidine', '|A-Quinidine', '(-) cinchonidine', 'Cinchonidine,(S)', 'Prestwick_66', 'EINECS 207-622-3', 'Cinchonidine, 96%', 'Spectrum_001165', 'AI3-15317', 'Prestwick3_000606', 'Spectrum2_000719', 'Spectrum3_001745', 'Spectrum4_001173', 'Spectrum5_002073', 'CINCHONIDINE [MI]', 'BSPBio_000512', 'BSPBio_003450', 'KBioGR_001805', 'KBioSS_001645', 'MLS002153905', 'CINCHONIDINE [WHO-DD]', 'CINCHONIDINE [WHO-IP]', 'DivK1c_000501', 'SCHEMBL159532', 'SPECTRUM1500839', 'SPBio_000937', 'BPBio1_000564', 'CHEMBL533841', 'HMS501J03', 'KBio1_000501', 'KBio2_001645', 'KBio2_004213', 'KBio2_006781', 'KBio3_002670', 'DTXSID60883396', 'NINDS_000501', 'Cinchonan-9-ol, (8alpha,9R)-', 'HMS1921K14', 'HMS2092M14', 'HMS2096J14', 'HMS2235F22', 'Pharmakon1600-01500839', '118-10-5', 'Cinchonan-9-ol, (8-alpha,9R)-', 'HY-N0173', 'STR04708', 'Cinchonan-9-ol, (8a alpha,9R)-', 'CCG-36455', 'CCG-37735', 'NSC757800', '(-)-Cinchonidine, analytical standard', 'AKOS016008633', 'NSC-757800', 'SDCCGMLS-0066969.P001', '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol', 'IDI1_000501', 'NCGC00178057-01', 'NCGC00178057-02', 'NCGC00262526-04', 'NCGC00262526-10', 'SMR001233254', 'SBI-0051617.P002', 'QUININE SULFATE IMPURITY B [WHO-IP]', 'CS-0007887', 'NS00100765', 'QUININE BISULFATE IMPURITY B [WHO-IP]', 'EN300-708682', 'F15420', 'AB00052182_03', 'QUININE SULFATE IMPURITY B [EP IMPURITY]', 'Q412713', 'SR-05000001575-1', 'SR-05000001575-6', 'SR-05000001575-7', 'SR-05000001575-8', 'BRD-K17661460-001-03-2', 'BRD-K17661460-001-04-0', 'BRD-K39079086-001-05-0', 'BRD-K39079086-001-07-6', 'Cinchonidine, purum, >=98.0% (dried material, NT)', 'QUININE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'Z1954806302', 'QUININE BISULFATE HEPTAHYDRATE IMPURITY B [WHO-IP]', '(-)-Cinchonidine, 99% (total base), may cont. up to 5% quinine', '(1R)-quinolin-4-yl((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(R)-quinolin-4-yl((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(R)-[(1R,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol', '(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol', '(R)-((2S,4S,5R)-5-ETHENYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(QUINOLIN-4-YL)METHANOL [WHO-IP]', '2-Quinuclidinemethanol, alpha-4-quinolyl-5-vinyl-', '(2S,4S,8R,alphaR)-alpha-(4-Quinolyl)-8-vinyl-1-azabicyclo[2.2.2]octane-2-methanol', 'α-Quinidine', 'CINCHONIDINE', 'Cinchonidine', '485-71-2']	294.173213	2.681470000000001	positive	mcebio	pluskal_mce_1D2_F6_id
RSAHICAPUYTWHW-UHFFFAOYSA-N	RSAHICAPUYTWHW	COc1c(O)ccc(CCC(=O)CC(O)CCc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(CCC(=O)CC(O)CCc2cc(OC)c(O)cc2)c1	Hexahydrocurcumin	['Hexahydrocurcumin', '36062-05-2', '5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one', '3-Heptanone, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-', 'Curcumin, hexahydro-', 'RNL5XJ2BA7', 'UNII-RNL5XJ2BA7', 'C17826', '(RS)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-3-heptanone', '5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-3-heptanone', 'CHEBI:81358', 'SCHEMBL290121', 'CHEMBL479650', 'MEGxp0_001211', 'DTXSID00415731', 'HY-N0929', 'Hexahydrocurcumin, analytical standard', 'CS-4377', 'MS-26053', 'E80659', 'Q27155296', '1,7-Bis(4-hydroxy-3-methoxyphenyl)-5-heptanol-3-one', '5-hydroxy-1,7-bis(4-hydroxy-3-methoxylphenyl)-3-heptanone', '5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptan-3-one', 'Hexahydrocurcumin', 'Hexahydrocurcumin', '36062-05-2']	374.172939	1.04144	negative	mcebio	pluskal_mce_1D2_F6_id
XVHWVDFGKDNOBO-AWEZNQCLSA-N	XVHWVDFGKDNOBO	COc1cc(NC(=O)C(N)CCCN=C(N)N)cc2ccccc12	COc1cc(NC(=O)[C@@H](N)CCCN=C(N)N)cc2ccccc12	H-Arg-4MbetaNA	['H-Arg-4MbetaNA', '60285-94-1', 'H-Arg-4M|ANA', '(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-methoxynaphthalen-2-yl)pentanamide', 'H-Arg-4MbNA', 'H-Arg-4M??NA', 'SCHEMBL1514737', 'AMY41407', 'l-arginine-4-methoxy-2-naphthylamide', 'AKOS040744253', 'MS-24945', 'HY-112688', 'CS-0062640', 'G12101', 'Arg-betaNa', 'H-Arg-4MβNA', 'H-Arg-4MbetaNA', 'H-Arg-4MβNA', '60285-94-1']	329.185175	-0.1036399999999979	both	mcebio	pluskal_mce_1D2_F6_id
VMLZFUVIKCGATC-UHFFFAOYSA-N	VMLZFUVIKCGATC	Cc1c(C2CCN(Cc3ccc(Oc4cc(F)c(F)cc4)cc3)CC2)cc(NC(=O)C(C)C)cc1	Cc1c(C2CCN(Cc3ccc(Oc4cc(F)c(F)cc4)cc3)CC2)cc(NC(=O)C(C)C)cc1	SNAP-94847	['SNAP-94847', '487051-12-7', 'SNAP 94847', 'N-(3-{1-[4-(3,4-DIFLUOROPHENOXY)BENZYL]-4-PIPERIDINYL}-4-METHYLPHENYL)-2-METHYLPROPANAMIDE', 'CHEMBL242004', 'SNAP94847', 'N-(3-(1-(4-(3,4-difluorophenoxy)benzyl)piperidin-4-yl)-4-methylphenyl)isobutyramide', 'N-(3-{1-[4-(3,4-DIFLUOROPHENOXY)BENZYL]-4-PIPERIDINYL)-4-METHYLPHENYL)-2-METHYLPROPANAMIDE', 'SCHEMBL5660385', 'VMLZFUVIKCGATC-UHFFFAOYSA-N', 'DTXSID401028550', 'EX-A3089', 'BDBM50219053', 'ZB1571', 'AKOS040758743', 'NCGC00370900-01', 'AC-36322', 'TS-09136', 'HY-107625', 'CS-0029001', 'N-(3-{1-4-(3,4-difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide', 'N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide', '1781934-47-1', 'SNAP 94847 (hydrochloride)', 'SNAP 94847 hydrochloride', 'N-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methylpropanamidehydrochloride', 'N-[3-[1-[[4-(3,4-DIFLUOROPHENOXY)PHENYL]METHYL]-4-PIPERIDINYL]-4-METHYLPHENYL]-2-METHYLPROPANAMIDE HYDROCHLORIDE', 'N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide;hydrochloride', 'SNAP-94847 hydrochloride', 'EX-A3588', 'AKOS024457569', 'HY-107625A', 'MS-29566', 'CS-0109085', 'N-(3-(1-(4-(3,4-Difluorophenoxy)benzyl)piperidin-4-yl)-4-methylphenyl)isobutyramide hydrochloride', 'N-(3-(1-(4-(3,4-Difluorophenoxy)benzyl)piperidin-4-yl)-4-methylphenyl)isobutyramidehydrochloride', 'SNAP-94847', 'SNAP 94847 (hydrochloride)', '1781934-47-1']	478.243185	5.570060000000005	both	mcebio	pluskal_mce_1D2_F6_id
GFNNBHLJANVSQV-UHFFFAOYSA-N	GFNNBHLJANVSQV	COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1	COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1	153436-53-4	"['153436-53-4', 'AG-1478', 'Tyrphostin AG 1478', 'N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine', '175178-82-2', 'Tyrphostin AG-1478', '4-(3-Chloroanilino)-6,7-dimethoxyquinazoline', 'AG 1478', 'AG1478', '4-Quinazolinamine, N-(3-chlorophenyl)-6,7-dimethoxy-', 'AG-1478 (Tyrphostin AG-1478)', 'tyrphostin AG1478', 'AG-1478 free base', 'SUH0SEZ9HY', 'NSC-693255', 'CHEMBL7917', 'N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine', 'DTXSID0051447', 'CHEBI:75404', 'MFCD00270914', 'Tyrphostin AG-1478;NSC 693255', '(3-Chlorophenyl)(6,7-dimethoxyquinazolin-4-yl)amine', 'BRD6408', 'BRD-6408', 'SR-01000076156', 'NSC693255', 'Tocris-1276', 'tyrphostin-AG-1478', 'UNII-SUH0SEZ9HY', 'BiomolKI_000018', 'Maybridge1_004001', 'Lopac-T-4182', 'BiomolKI2_000028', 'CBiol_002058', 'Lopac0_001127', 'Oprea1_653581', 'SCHEMBL93838', 'BSPBio_001390', 'KBioGR_000110', 'KBioSS_000110', 'MLS006012026', 'BDBM3532', 'GTPL4862', 'N-(3-chlorophenyl)-6,7-dimethoxy-quinazolin-4-amine', 'DTXCID9030044', 'BCBcMAP01_000035', 'HMS552N19', 'KBio2_000110', 'KBio2_002678', 'KBio2_005246', 'KBio3_000219', 'KBio3_000220', 'Bio1_000344', 'Bio1_000833', 'Bio1_001322', 'Bio2_000110', 'Bio2_000590', 'HMS1361F12', 'HMS1791F12', 'HMS1989F12', 'HMS3229O03', 'HMS3263B15', 'HMS3656B19', 'HMS3672E11', 'BCP07988', 'BCP15152', 'EX-A1236', 'Tyrphostin AG 1478, >=98%', 'Tox21_303781', 'Tox21_501127', 'BBL101047', 'CCG-52663', 's2728', 'STL554841', 'AKOS002350880', 'CS-1606', 'LP01127', 'SB19361', 'SDCCGSBI-0051095.P003', 'IDI1_033860', 'NCGC00016017-01', 'NCGC00016017-02', 'NCGC00016017-03', 'NCGC00016017-04', 'NCGC00016017-05', 'NCGC00016017-06', 'NCGC00016017-07', 'NCGC00016017-08', 'NCGC00016017-09', 'NCGC00016017-20', 'NCGC00025093-01', 'NCGC00025093-02', 'NCGC00025093-03', 'NCGC00025093-04', 'NCGC00025093-05', 'NCGC00261812-01', 'NCGC00357072-01', 'AC-32828', 'GK 03499', 'HY-13524', 'NCI60_033425', 'SMR001456495', 'DB-026463', 'CAS-175178-82-2', 'EU-0101127', 'NS00017849', 'SW219714-1', 'T2944', ""6,7-dimethoxy-4-(3'-chloroanilino)quinazoline"", 'A15294', 'A24890', 'T 4182', '11N-812', 'A811809', 'AG-1478;Tyrphostin AG-1478; NSC 693255', 'CU-00000000399-1', 'J-011074', 'J-519544', 'SR-01000076156-1', 'SR-01000076156-4', 'SR-01000076156-7', 'AG 1478 - CAS 175178-82-2', 'BRD-K68336408-001-02-6', 'BRD-K68336408-003-02-2', 'Q27074338', 'COC1=C(OC)C=C2C(NC3=CC(Cl)=CC=C3)=NC=NC2=C1', '0TO', 'AG-1478 - Tyrphostin AG-1478', 'NSC 693255', 'FT-0643504', 'FT-0643682', 'EC-000.2540', 'B0084-209186', 'Tyrphostin AG-1478; NSC 693255', '153436-53-4', 'AG-1478', '153436-53-4']"	315.077454	1.92954	both	mcebio	pluskal_mce_1D2_F6_id
KFLNRVSOQJTXDG-UHFFFAOYSA-N	KFLNRVSOQJTXDG	CNc1nnc(SCc2ccccc2)s1	CNc1nnc(SCc2ccccc2)s1	65373-29-7	['65373-29-7', '5-(benzylthio)-N-methyl-1,3,4-thiadiazol-2-amine', 'MS21570', '5-(benzylsulfanyl)-N-methyl-1,3,4-thiadiazol-2-amine', '5-benzylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine', '2-methylamino-5-benzylthio-1,3,4-thiadiazole', 'Cambridge id 5538568', 'Oprea1_072197', 'Oprea1_255123', 'SCHEMBL11440911', 'N-(5-benzylsulfanyl-[1,3,4]thiadiazol-2-yl)-methylamine', 'KFLNRVSOQJTXDG-UHFFFAOYSA-N', 'BCP29503', 'EX-A8155', 'MFCD01018163', 'STK802462', 'AKOS000112118', 'MS-23383', 'HY-112620', 'CS-0058539', 'MS-21570; MS 21570', 'F88291', 'A917834', 'Z92638743', 'MS 21570', 'ALBB-012609', 'N-Methyl-5-(benzylthio)-1,3,4-thiadiazole-2-amine', '1,3,4-Thiadiazol-2-amine, N-methyl-5-[(phenylmethyl)thio]-', 'N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-N-methylamine', 'N-Methyl-5-[(phenylmethyl)thio]-1,3,4-thiazadiazol-2-amine', '65373-29-7', 'MS21570', '65373-29-7']	237.039439	2.3287700000000005	positive	mcebio	pluskal_mce_1D2_F6_id
KIAPWMKFHIKQOZ-UHFFFAOYSA-N	KIAPWMKFHIKQOZ	COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1	COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1	Exo1	['Exo1', '75541-83-2', '461681-88-9', 'methyl 2-[(4-fluorobenzoyl)amino]benzoate', 'Exo-1', 'methyl 2-(4-fluorobenzamido)benzoate', '2-(4-Fluorobenzoylamino)benzoic acid methyl ester', 'Benzoic acid, 2-[(4-fluorobenzoyl)amino]-, methyl ester', 'Exo 1', 'SR-01000405814', 'NSC214045', 'Exo1?', 'Exo-1; Exo 1', 'Probes1_000309', 'Probes1_000314', 'Probes1_000442', 'Probes2_000388', 'Probes2_000515', 'Oprea1_575828', 'CBDivE_001626', 'MLS000722799', 'CHEMBL250428', 'SCHEMBL4459274', 'CHEBI:93386', 'DTXSID90893483', '2-[(4-FLUOROBENZOYL)AMINO]-BENZOIC ACID METHYL ESTER', 'HMS2757J19', 'HMS3268K08', 'HMS3412L04', 'HMS3428E09', 'HMS3676L04', 'ML084', 'BCP29874', 'HSCI1_000065', 's6800', 'STK514439', 'AKOS000453340', 'Exo 1, >=98% (HPLC), solid', 'NSC-214045', 'NCGC00025310-01', 'NCGC00025310-02', 'methyl2-[(4-fluorobenzoyl)amino]benzoate', 'MS-23874', 'SMR000304795', 'DB-051358', 'HY-112670', 'CS-0059209', 'EU-0002175', 'G12083', 'EN300-6492988', 'methyl 2-{[(4-fluorophenyl)carbonyl]amino}benzoate', 'SR-01000405814-1', 'SR-01000405814-2', 'BRD-K78633253-001-01-2', 'BRD-K78633253-001-04-6', 'Q27165089', 'Z27655994', '2-[[(4-fluorophenyl)-oxomethyl]amino]benzoic acid methyl ester', 'EXOCYTIC INHIBITOR 1;2-[(4-Fluorobenzoyl)amino]benzoic acid methyl ester', 'FT-0644702', '2-[(4-fluorobenzoyl)amino]benzoic acid methyl ester', 'Exo1', 'Exo1', '75541-83-2']	273.080121	2.3745700000000003	missing	mcebio	pluskal_mce_1D2_F6_id
MHXGEROHKGDZGO-UHFFFAOYSA-N	MHXGEROHKGDZGO	CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1	CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1	SGI-1776	['SGI-1776', '1025065-69-3', 'SGI-1776 free base', 'N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine', 'N-((1-methylpiperidin-4-yl)methyl)-3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine', 'SGI 1776', 'SGI1776', 'N-[(1-Methyl-4-piperidinyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-imidazo[1,2-b]pyridazin-6-amine', 'CHEMBL1952329', '72AUA0603W', 'CHEMBL1952141', 'Imidazo(1,2-b)pyridazin-6-amine, N-((1-methyl-4-piperidinyl)methyl)-3-(3-(trifluoromethoxy)phenyl)-', 'Imidazo[1,2-b]pyridazin-6-amine, N-[(1-methyl-4-piperidinyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-', 'Imidazo[1,2-b]pyridazin-6-amine, N-[(1-methyl-4-piperidinyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-;Imidazo[1,2-b]pyridazin-6-amine, N-[(1-methyl-4-piperidinyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-', 'N-((1-Methylpiperidin-4-yl)methyl)-3-(3-(trifluoromethoxy)phenyl)imidazo(1,2-b)pyridazin-6-amine', 'MHXGEROHKGDZGO-UHFFFAOYSA-N', 'Pim-Kinase Inhibitor IX', 'SGI 1776 free base', 'MLS006011076', 'SCHEMBL102498', 'UNII-72AUA0603W', 'GTPL8784', 'CHEBI:95061', 'DTXSID10647329', 'HMS3655P08', 'HMS3672I15', 'HMS3747C17', 'BCP02279', 'EX-A1373', 'SGI 1776;SGI1776', 'BDBM50364776', 'MFCD16659064', 'NSC757333', 'NSC800883', 's2198', 'AKOS026750649', 'CCG-264941', 'CS-0513', 'DB12494', 'NSC-757333', 'NSC-800883', 'SB19298', 'NCGC00263186-01', 'NCGC00263186-02', 'NCGC00263186-11', 'AC-28432', 'AS-16326', 'HY-13287', 'N-[(1-Methyl-4-piperidinyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine', 'SMR004702864', 'FT-0702224', 'NS00072905', 'SW218133-2', 'A25500', 'J-000709', 'J-523286', 'Q27088795', 'N-[(1-methyl-4-piperidyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine', 'N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[2,1-f]pyridazin-6-amine', 'DB-058820', 'SGI-1776', 'SGI-1776', '1025065-69-3']	405.177645	2.6113500000000007	both	mcebio	pluskal_mce_1D2_F6_id
LJIFOCRGDDQFJF-UHFFFAOYSA-N	LJIFOCRGDDQFJF	O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cnccc2)n1	O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cnccc2)n1	GSK-J2	['GSK-J2', '1394854-52-4', 'GSK J2', '3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid', '3-((2-(pyridin-3-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propanoic acid', '3-[[2-(3-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid', '3-{[2-(pyridin-3-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoic acid', 'CHEMBL4303308', 'SCHEMBL15937902', 'CHEBI:131154', 'DTXSID801025615', 'BCP08263', 'EX-A7232', 'HY-15648A', 'AKOS024458293', 'CS-3260', 'MS-26480', 'F85052', 'A922275', 'Q27224939', 'N-[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanine', 'GSK-J2', 'GSK-J2', '1394854-52-4']	389.185175	1.7797399999999997	both	mcebio	pluskal_mce_1D2_F6_id
GAAICKUTDBZCMT-UHFFFAOYSA-N	GAAICKUTDBZCMT	Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1	Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1	Ziresovir	['Ziresovir', '1422500-60-4', 'AK0529', 'Ziresovir [INN]', 'RO-0529', '4-(4-(((3-Aminooxetan-3-yl)methyl)amino)-6-methylquinazolin-2-yl)-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine 1,1-dioxide', 'AK-0529', 'XCF42D7AG4', 'CHEMBL4468815', 'N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine', '4-Quinazolinamine, N-((3-amino-3-oxetanyl)methyl)-2-(2,3-dihydro-1,1-dioxido-1,4-benzothiazepin-4(5H)-yl)-6-methyl-', 'N-((3-Amino-3-oxetanyl)methyl)-2-(2,3-dihydro-1,1-dioxido-1,4-benzothiazepin-4(5H)-yl)-6-methyl-4-quinazolinamine', 'N-((3-Aminooxetan-3-yl)methyl)-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylquinazolin-4-amine', 'N-((3-aminooxetan-3-yl)methyl)-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine', 'N-[(3-Aminooxetan-3-yl)methyl]-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylquinazolin-4-amine', 'UNII-XCF42D7AG4', 'ZIRESOVIR [WHO-DD]', 'SCHEMBL14704847', 'GAAICKUTDBZCMT-UHFFFAOYSA-N', 'DTXSID901028129', 'BDBM50516304', 'AKOS030527903', 'DB15145', 'Ziresovir (RO-0529, AK0529)?', 'AZ171068', 'MS-27893', 'HY-109142', 'CS-0086934', 'A937667', '4-(4-(((3-AMINOOXETAN-3-YL)METHYL)AMINO)-6-METHYLQUINAZOLIN-2-YL)-2,3,4,5-TETRAHYDRO-1H-1.LAMBDA.6,4-BENZOTHIAZEPINE-1,1-DIONE', '4-(4-(((3-Aminooxetan-3-yl)methyl)amino)-6-methylquinazolin-2-yl)-2,3,4,5-tetrahydro-1H-1lambda6,4-benzothiazepine-1,1-dione', '4-(4-(((3-Aminooxetan-3-yl)methyl)amino)-6-methylquinazolin-2-yl)-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine1,1-dioxide', '4-(4-{[(3-aminooxetan-3-yl)methyl]amino}-6-methylquinazolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzothiazepine-1,1-dione', '4-(4-{[(3-aminooxetan-3-yl)methyl]amino}-6-methylquinazolin-2-yl)-2,3,4,5-tetrahydro-1lambda,4-benzothiazepine-1,1-dione', 'AK0529; RO-0529', 'Ziresovir', 'Ziresovir', '1422500-60-4']	439.167811	0.464650000000001	both	mcebio	pluskal_mce_1D2_F6_id
YTUFHOKUFOQRDF-UHFFFAOYSA-N	YTUFHOKUFOQRDF	O=C(Nc1nccs1)C(c1c(O)ccc(F)c1)N1Cc2ccccc2C1=O	O=C(Nc1nccs1)C(c1c(O)ccc(F)c1)N1Cc2ccccc2C1=O	EAI045	['EAI045', '1942114-09-1', 'EAI-045', '2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide', 'CHEMBL4214567', '2-(5-Fluoro-2-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)-N-(thiazol-2-yl)acetamide', '2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide', 'GTPL9222', 'SCHEMBL18472992', 'AMY9112', 'EAI045?', 'BCP17698', 'EX-A1735', 'BDBM50453891', 's8242', 'AKOS030573300', 'CCG-268438', 'CS-5835', 'AC-29880', 'AS-55933', 'BE162167', 'HY-100213', 'F20673', 'Q27077145', '2-(5-FLUORO-2-HYDROXYPHENYL)-2-(1-OXO-3H-ISOINDOL-2-YL)-N-(1,3-THIAZOL-2-YL)ACETAMIDE', 'EAI045', 'EAI045', '1942114-09-1']	383.073991	2.316450000000001	both	mcebio	pluskal_mce_1D2_F7_id
OMZCMEYTWSXEPZ-UHFFFAOYSA-N	OMZCMEYTWSXEPZ	C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	Canertinib	['Canertinib', '267243-28-7', 'CI-1033', 'Canertinib (CI-1033)', 'PD-183805', 'Canertinib free base', 'N-(4-(3-chloro-4-fluorophenylamino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide', 'N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide', 'C78W1K5ASF', 'CHEMBL31965', 'N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide', 'DTXSID8048943', 'CHEBI:61399', '267243-28-7 (free base)', 'N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-(morpholin-4-yl)propoxy)quinazolin-6-yl)prop-2-enamide', 'NCGC00182713-01', 'N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide', 'Canertinib [INN]', 'Canertinib [INN:BAN]', 'SN-26606', 'CI-1033(Canertinib)', 'UNII-C78W1K5ASF', 'CANETINIB', 'CANERTINIB [MI]', 'Caneritinib; CI-1033', 'CI-1033 (Canertinib)', 'CANERTINIB [WHO-DD]', 'SCHEMBL54837', 'MLS004774146', 'PD 183805 dihydrochloride', 'BDBM4779', 'cid_156414', 'GTPL5675', 'DTXCID1028869', 'EX-A078', 'OMZCMEYTWSXEPZ-UHFFFAOYSA-N', 'BCPP000301', 'HMS3244M17', 'HMS3244M18', 'HMS3244N17', 'BCP01790', 'Tox21_113361', 'NSC780019', 'NSC801011', 's1019', 'AKOS005145818', 'BCP9000481', 'BCP9000482', 'BCP9000525', 'CCG-269588', 'CS-0121', 'DB05424', 'NSC-780019', 'NSC-801011', 'SB16594', 'N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]prop-2-enamide', 'NCGC00182713-02', 'NCGC00182713-18', 'AS-56189', 'HY-10367', 'SMR003500789', 'PD0183805', 'CAS-267243-28-7', 'FT-0654215', 'NS00071801', 'A25038', 'EN300-6493001', 'Q5032274', 'Z166624030', '2-PROPENAMIDE, N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-(3-(4-MORPHOLINYL)PROPOXY)-6-QUINAZOLINYL)-', 'N-(4-(3-CHLORO-4-FLUOROPHENYL)AMINO)-7-(3-MORPHOLIN-4-YL)PROPOXY)QUINAZOLIN-6-YL)PROP-2-ENAMIDE', 'N-[4-(3-chloro-4-fluoro-phenyl-amino)-7-(3-morpholin-4-yl-propoxy)-quinazolin-6-yl]-acrylamide', 'PD183805', 'CI1033', 'Canertinib - CI-1033', 'EC-000.2258', '289499-45-2', 'Canertinib (dihydrochloride)', 'Canertinib dihydrochloride', 'Canertinib HCl', 'Canertinib 2HCl', 'CI 1033', 'Canertinib dihydrochloride [USAN]', 'PD-0183805', 'PD 183805', 'CANERTINIB HYDROCHLORIDE', 'ICJ93X8X90', 'N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide dihydrochloride', 'PD-0183805-002B', '289499-45-2 (HCl)', 'N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-2-propenamide dihydrochloride', 'CI-1033 dihydrochloride;PD-183805 dihydrochloride', 'CHEMBL545315', 'Canertinib dihydrochloride (USAN)', 'N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-(morpholin-4-yl)propoxy)quinazolin-6-yl)prop-2-enamide dihydrochloride', 'N-(4-(3-chloro-4-fluorophenyl)amino)-7-(3-morpholin-4-yl)propoxy)quinazolin-6-yl)prop-2-enamide dihydrochloride', 'N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide;dihydrochloride', 'N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide dihydrochloride', 'UNII-ICJ93X8X90', 'Canertinib.2HCL', 'N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-(3-(4-MORPHOLINYL)PROPOXY)-6-QUINAZOLINYL)-2-PROPENAMIDE DIHYDROCHLORIDE', 'N-[4-(3-Chloro-4-fluorophenyl)amino]-7-(3-morpholin-4-yl)propoxy]quinazolin-6-yl]prop-2-enamide dihydrochloride', 'MFCD09954112', 'CI-1033 dihydrochloride', 'Canertinib(dihydrochloride)', 'PD-183805 dihydrochloride', 'Canertinib dihydrochloride salt', 'SCHEMBL2052123', 'DTXSID80183143', 'HMS3295E05', 'BCP01902', 'CI-103', 'HY-10367A', 'AKOS015924656', 'AC-2414', 'CANERTINIB DIHYDROCHLORIDE [MI]', 'CS-0263', '2-Propenamide, N-(4-((3-chloro-4-fluorophenyl) amino)-7-(3-(4-morpholinyl) propoxy)-6-quinazolinyl)-, dihydrochloride', '2-Propenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-(4-morpholinyl)propoxy)-6-quinazolinyl)-, dihydrochloride', 'AS-75065', 'N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide dihydrochloride', 'N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide dihydrochloride', 'CANERTINIB DIHYDROCHLORIDE [WHO-DD]', 'AM20090674', 'FT-0724289', 'S0711', 'CI-1033, >=98% (HPLC)', 'A19399', 'D03350', 'EN300-19659633', 'Q-101362', 'Q-200787', 'Q27280663', '2-PROPENAMIDE, N-(4-((3-CHLORO-4-FLUOROPHENYL) AMINO)-7-(3-(4-MORPHOLINYL)PROPOXY)-6-QUINAZOLINYL)-, DIHYDROCHLORIDE', 'N-[4-(3-Chloro-4-fluoro-phenylamino)-7-(3-morpholin-4-yl-propoxy)-quinazolin-6-yl]-acrylamide dihydrochloride', 'CI-1033 dihydrochloride; PD-183805 dihydrochloride', 'Canertinib', 'Canertinib (dihydrochloride)', '289499-45-2']	485.162996	2.3588400000000007	both	mcebio	pluskal_mce_1D2_F7_id
RGTAEYDIDMGJLX-UHFFFAOYSA-N	RGTAEYDIDMGJLX	Cn1cc(C2=C(c3cc(N)ccc3)C(=O)NC2=O)c2ccccc21	Cn1cc(C2=C(c3cc(N)ccc3)C(=O)NC2=O)c2ccccc21	CP21R7	['CP21R7', '125314-13-8', '3-(3-aminophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'Cp21r7 (cp21)', '1H-Pyrrole-2,5-dione, 3-(3-aminophenyl)-4-(1-methyl-1H-indol-3-yl)-', '3-(3-aminophenyl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione', '3-(3-Aminophenyl)-4-(1-methyl-3-indolyl)-1H-pyrrole-2,5-dione', '3-(3-aminophenyl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione', '3-(3-aminophenyl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-dione', 'CP21R7(CP21)', '(Phenylindolyl)maleimide deriv. 69', 'CHEMBL54547', 'BDBM2647', 'SCHEMBL4427029', 'RGTAEYDIDMGJLX-UHFFFAOYSA-N', 'HMS3401K10', 'BCP17360', 'EX-A1274', 'CP21 (CP21R7)?', 'MFCD30343845', 'NSC767206', 's7954', 'AKOS030526356', 'CCG-267667', 'CS-5674', 'NSC-767206', 'AC-36038', 'AS-72187', 'DS-013807', 'HY-100207', 'CP-21-R7;CP-21;CP 21;CP21', 'EN300-247246', 'A890247', 'Z2216888438', '3-(1 -methylindol-3-yl)-4-(3-aminophenyl)-1H-pyrrole-2,5-dione', '3-(1-methylindol-3-yl)-4-( 3-aminophenyl)-1H-pyrrole-2,5-dione', '3-(1-methylindol-3-yl)-4-(3-aminophenyl)-1H-pyrrole -2,5-dione', '3-(1-methylindol-3-yl)-4-(3-aminophenyl)-1H-pyrrole-2,5-dione', '3-(l-methylindol-3-yl)-4-(3-aminophenyl)-1H-pyrrole-2,5-dione', 'CP21 (CP21R7)', '3-(1-Methyl-1H-indol-3-yl)-4-(3-aminophenyl)-1H-pyrrole-2,5-dione', 'CP21', 'CP21R7', 'CP21R7', '125314-13-8']	317.116427	1.4092499999999997	positive	mcebio	pluskal_mce_1D2_F7_id
GMDFJPPJWWJNKF-UHFFFAOYSA-N	GMDFJPPJWWJNKF	NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3c2ccc(CN2CCN(Cc4c(Cl)cccc4Cl)CC2)c3)CCNCC1	NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3c2ccc(CN2CCN(Cc4c(Cl)cccc4Cl)CC2)c3)CCNCC1	Pan-RAS-IN-1	['Pan-RAS-IN-1', '1835283-94-7', '4-amino-N-(3-(5-((4-(2,6-dichlorobenzyl)piperazin-1-yl)methyl)-3-(4-(trifluoromethoxy)phenyl)-1H-indol-1-yl)propyl)piperidine-4-carboxamide', '4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide', '4-amino-N-{3-[5-({4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl}methyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl}piperidine-4-carboxamide', 'CHEMBL4751908', 'SCHEMBL17304549', 'EX-A5982', 'AKOS040742364', 'CS-6466', 'MS-31218', 'HY-101295', 'G16065', 'Pan-RAS-IN-1', 'Pan-RAS-IN-1', '1835283-94-7']	716.262015	5.038430000000004	missing	mcebio	pluskal_mce_1D2_F7_id
JBGYKRAZYDNCNV-UHFFFAOYSA-N	JBGYKRAZYDNCNV	NC(=O)c1nn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2cc1	NC(=O)c1nn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2cc1	BAY1125976	['BAY1125976', '1402608-02-9', 'BAY-1125976', '2-(4-(1-aminocyclobutyl)phenyl)-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide', 'ZL7A1UM87X', 'Imidazo[1,2-b]pyridazine-6-carboxamide, 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-', '2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide', '1402608-02-9 (free base)', 'BAY 1125976', '2-(4-(1-Aminocyclobutyl)phenyl)-3-phenylimidazo(1,2-b)pyridazine-6-carboxamide', 'Imidazo(1,2-b)pyridazine-6-carboxamide, 2-(4-(1-aminocyclobutyl)phenyl)-3-phenyl-', 'UNII-ZL7A1UM87X', 'CHEMBL4751394', 'SCHEMBL12986078', 'US9604989, Example 5', 'GTPL10908', 'JBGYKRAZYDNCNV-UHFFFAOYSA-N', 'BDBM312517', 'GLXC-25793', 'BCP20659', 'CGC60802', 'EX-A3015', 'BAY112576', 'NSC793324', 's8500', 'AKOS030627404', 'BAY 1125976 [WHO-DD]', 'BAY-112576', 'CS-6212', 'NSC-793324', 'SB19771', 'Example 5 [WO2012136776A1]', 'AC-33646', 'MS-26301', 'HY-100018', 'BAY1125976;BAY 1125976', 'F85509', 'A921724', 'BAY1125976', 'BAY1125976', '1402608-02-9']	383.17461	2.416430000000001	missing	mcebio	pluskal_mce_1D2_F7_id
NXNRAECHCJZNRF-JBACZVJFSA-N	NXNRAECHCJZNRF	COc1cc2c(cc1)c1c([nH]2)C(CC(C)C)N2C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C2C1	COc1cc2c(cc1)c1c([nH]2)[C@H](CC(C)C)N2C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]2C1	461054-93-3	"['461054-93-3', 'Ko 143', 'Ko-143', 'Ko143', ""tert-Butyl 3-((3S,6S,12aS)-6-isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-3-yl)propanoate"", 'Ko143 hydrate', 'CHEMBL488910', ""3-(6-isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino(1',2'-1,6)pyrido(3,4-b)indol-3-yl)propionic acid tert-butyl ester"", ""(3S,6S,12AS)-1,2,3,4,6,7,12,12A-OCTAHYDRO-9-METHOXY-6-(2-METHYLPROPYL)-1,4-DIOXOPYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-3-PROPANOIC ACID 1,1-DIMETHYLETHYL ESTER"", 'SCHEMBL16645259', 'CHEBI:95026', 'GTPL10007', 'DTXSID30438079', 'EX-A745', 'Ko 143?', 'LSM-6260', 'BDBM50305083', 'MFCD11042273', 'MFCD19053160', 's7043', 'AKOS016005202', 'BCP9000818', 'CS-0298', 'AS-77372', 'HY-10010', 'A872285', 'BRD-K64642496-001-01-6', 'Q27166789', ""(3S,6S,12aS)-1,2,3,4,6,7,12,12a-Oct ahydro-9-methoxy-6-(2-methylpropyl)-1,4-dioxopyraz ino[1',2':1,6]pyrido[3,4-b]indole-3-propanoic acid 1,1-dimethylethyl ester"", ""(3S,6S,12aS)-1,2,3,4,6,7,12,12a-Octahydro-9-methoxy-6-( 2-methylpropyl)-1,4-dioxopyrazino[1',2':1,6]pyrido[3,4- b]indole-3-propanoic acid 1,1-dimethylethyl ester hydrate"", ""(3s,6s,12as)-1,2,3,4,6,7,12,12a-octahydro-9-methoxy-6-(2-methylpropyl) 1,4-dioxopyrazino [1',2':1,6]pyrido[3,4-b]indole-3-propanoic acid 1,1-dimethylethyl ester"", '(3s,6s,12As)-1,2,3,4,6,7,12,12a-octahydro-9-methoxy-6-(2-methylpropyl)-1,4-dioxopyrazino[1,2:1,6]pyrido[3,4-b]indole-3-propanoic acid 1,1-dimethylethyl ester', ""1,1-dimethylethyl (3S,6S,12aS)-1,2,3,4,6,7,12,12a-octahydro-9-methoxy-6-(2-methylpropyl)-1,4-dioxopyrazino[1',2':1,6]pyrido[3,4-b]indole-3-propanoate"", ""3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydro-pyrazino[1'',2'':1,6]pyrido[3,4-b]indol-3-yl)-propionic acid tert-butyl ester"", ""3-((3S,6S,12aS)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydro-pyrazino[1'',2'':1,6]pyrido[3,4-b]indol-3-yl)-propionic acid tert-butyl ester"", ""3-((3S,6S,12aS)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indol-3-yl)-propionic acid tert-butylester"", 'TERT-BUTYL 3-[(2S,5S,8S)-14-METHOXY-2-(2-METHYLPROPYL)-4,7-DIOXO-3,6,17-TRIAZATETRACYCLO[8.7.0.0(3),?.0(1)(1),(1)?]HEPTADECA-1(10),11,13,15-TETRAEN-5-YL]PROPANOATE', 'Tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate', '461054-93-3', 'Ko 143', '461054-93-3']"	469.257671	2.6370500000000003	positive	mcebio	pluskal_mce_1D2_F7_id
QUISANLDBDCMPD-UHFFFAOYSA-N	QUISANLDBDCMPD	CNC(=O)Nc1ncc(-c2cnc(OCC(C)(C)O)cc2)c(Oc2cncc(C)c2)c1	CNC(=O)Nc1ncc(-c2cnc(OCC(C)(C)O)cc2)c(Oc2cncc(C)c2)c1	1442684-77-6	"['1442684-77-6', 'AM-2394', 'AM2394', ""1-(6'-(2-hydroxy-2-methylpropoxy)-4-((5-methylpyridin-3-yl)oxy)-[3,3'-bipyridin]-6-yl)-3-methylurea"", 'CHEMBL4454070', 'AM 2394', ""1-[6'-(2-HYDROXY-2-METHYLPROPOXY)-4-[(5-METHYLPYRIDIN-3-YL)OXY]-[3,3'-BIPYRIDIN]-6-YL]-3-METHYLUREA"", 'BCP18588', 'EX-A1081', 'BDBM50533159', 'AKOS030211013', 'CS-6079', 'AM-2394;AM 2394', 'AC-36049', 'BA167876', 'BS-15393', 'HY-100221', '1-[5-[6-(2-hydroxy-2-methylpropoxy)pyridin-3-yl]-4-(5-methylpyridin-3-yl)oxypyridin-2-yl]-3-methylurea', 'A16331', ""N-[6'-(2-Hydroxy-2-methylpropoxy)-4-[(5-methyl-3-pyridinyl)oxy][3,3'-bipyridin]-6-yl]-N'-methylurea"", '1442684-77-6', 'AM-2394', '1442684-77-6']"	423.190654	1.3377499999999998	both	mcebio	pluskal_mce_1D2_F7_id
QLUWQAFDTNAYPN-LLVKDONJSA-N	QLUWQAFDTNAYPN	CN1CCN(c2c(F)cc(N3CC(CO)OC3=O)cc2)C=N1	CN1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2)C=N1	Delpazolid	['Delpazolid', '1219707-39-7', 'LCB01-0371', 'LCB-01-0371', 'LCB-010371', '43EP6XV33E', 'Delpazolid (LCB01-0371)', '(5R)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '(R)-3-(3-Fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4(1H)-yl)phenyl)-5-(hydroxymethyl)oxazolidin-2-one', '(5R)-3-(3-Fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4(1H)-yl)phenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '(5R)-3-(3-Fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl)-5-(hydroxymethyl)oxazolidin-2-one', '2-Oxazolidinone, 3-(4-(5,6-dihydro-1-methyl-1,2,4-triazin-4(1H)-yl)-3-fluorophenyl)-5-(hydroxymethyl)-, (5R)-', 'UNII-43EP6XV33E', '(5R)-3-[3-Fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4(1H)-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '(5R)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)oxazolidin-2-one', 'DELPAZOLID [INN]', 'DELPAZOLID [WHO-DD]', 'CHEMBL1673408', 'SCHEMBL11969210', 'GTPL10999', 'BCP25650', 'EX-A1715', 'AKOS027323586', 'DB13077', 'LCB-01,0371', 'AC-33876', 'MS-24462', 'HY-100180', 'CS-0018175', 'NS00072577', 'EN300-20605525', 'Q27258646', '(5R)-3-[3-fluoro-4-(1-methyl-1,4,5,6-tetrahydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one', 'Delpazolid', 'Delpazolid', '1219707-39-7']	308.128469	0.0770799999999994	positive	mcebio	pluskal_mce_1D2_F7_id
OSXFATOLZGZLSK-UHFFFAOYSA-N	OSXFATOLZGZLSK	COc1c(OC)cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCCN(C)CC3)nc2c1	COc1c(OC)cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCCN(C)CC3)nc2c1	BIX-01294	['BIX-01294', '935693-62-2', 'N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine', 'BIX01294', 'BIX 01294 trihydrochloride hydrate', 'CHEMBL569864', '2-(Hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine', 'BIX  01294,  2-(Hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine  hydrate  trihydrochloride', 'SCHEMBL366593', 'GTPL7014', 'Histone Lysine Methyltransferase', 'CHEBI:93986', 'EX-A698', 'HMS3426K09', 'HMS3742K21', '935693-62-2 (hydrate)', 'BCP06426', 'BDBM50300028', 'MFCD14560563', 'NSC777571', 'AKOS015994529', 'AF-0051', 'CS-0894', 'NSC-777571', 'SB19044', 'SDCCGSBI-0633794.P001', 'NCGC00185850-01', 'NCGC00185850-02', 'NCGC00185850-03', 'NCGC00185850-08', 'NCGC00185850-21', '4-Quinazolinamine, 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-p', '4-Quinazolinamine, 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-piperidinyl]-', 'AC-35311', 'HY-10587', 'BIX-01294; BIX 01294', 'FT-0699828', 'A859729', 'EN300-26526284', 'BRD-K26818574-001-01-4', 'Q27075320', 'Z2363616833', 'N-(1-benzyl-4-piperidinyl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-quinazolinamine', 'N-(1-benzyl-4-piperidyl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine', 'Q4A', 'DA-40377', 'BIX-01294', 'BIX-01294', '935693-62-2']	490.305624	1.6962300000000012	positive	mcebio	pluskal_mce_1D2_F7_id
IKKXOSBHLYMWAE-QRPMWFLTSA-N	IKKXOSBHLYMWAE	C#CC1(CO)OC(n2cnc3c(N)nc(F)nc32)CC1O	C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O	Islatravir	"['Islatravir', '865363-93-5', 'EFdA', ""4'-Ethynyl-2-Fluoro-2'-Deoxyadenosine"", 'MK-8591', 'Islatravir [USAN]', ""2'-deoxy-4'-C-ethynyl-2-fluoroadenosine"", '(2R,3S,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol', 'ISLATRAVIR ANHYDROUS', 'QPQ082R25D', ""Adenosine, 2'-deoxy-4'-C-ethynyl-2-fluoro-"", 'Islatravir (USAN)', '(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol', 'E2FdA', '(2R,3S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol', ""2'-Deoxy-4'-ethynyl-2-fluoroadenosine"", '2F-EdA', 'E2-FdA', 'ISLATRAVIR [INN]', 'MK-8591 (Islatravir)', 'ISLATRAVIR [WHO-DD]', ""MK-8591;Islatravir;4'-Ethynyl-2-Fluoro-2'-Deoxyadenosine"", 'UNII-QPQ082R25D', 'MK-8591 (Islatravir)?', 'CHEMBL517231', 'SCHEMBL2528556', ""4'-E-d2-FA"", 'IKKXOSBHLYMWAE-QRPMWFLTSA-N', 'DTXSID601046407', 'MK8591', 'NSC787789', 'AKOS028113263', 'NSC-787789', 'MS-24188', 'HY-104012', 'CS-0023675', 'A51131', 'D11432', 'A848914', ""2'-Deoxy-4'-C-ethynyl-2-fluoroadenosine;MK-8591"", 'Q24977417', '9H-Purin-6-amine, 9-(2-deoxy-4-C-ethynyl-.beta.-D-erythro-pentofuranosyl)-2-fluoro-', ""4'Ed2FA"", 'Islatravir', 'Islatravir', '865363-93-5']"	293.092417	-1.6173299999999993	both	mcebio	pluskal_mce_1D2_F7_id
FCAGATFCNDPZOG-UHFFFAOYSA-N	FCAGATFCNDPZOG	CC(=O)N1CCC(Cn2cnc3c(c(-c4ccc(C)o4)cs3)c2=O)CC1	CC(=O)N1CCC(Cn2cnc3c(c(-c4ccc(C)o4)cs3)c2=O)CC1	REV7/REV3L-IN-1	['REV7/REV3L-IN-1', '1979192-13-6', 'CHEMBL3927788', 'AKOS040736624', 'MS-25990', 'HY-100468', 'CS-0019107', 'G16029', '3-[(1-acetylpiperidin-4-yl)methyl]-5-(5-methylfuran-2-yl)thieno[2,3-d]pyrimidin-4-one', 'REV7/REV3L-IN-1', 'REV7/REV3L-IN-1', '1979192-13-6']	371.130363	3.3216600000000023	positive	mcebio	pluskal_mce_1D2_F8_id
BGIYKDUASORTBB-UHFFFAOYSA-N	BGIYKDUASORTBB	O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	152121-53-4	['152121-53-4', 'PD 169316', 'PD-169316', 'PD169316', '4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)pyridine', '4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine', '4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole', 'PD168316', 'MFCD12405019', '2-(4-Nitrophenyl)-4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazole', 'GX3Y2V80CV', 'CHEMBL17331', 'J1.342.800J', 'Pyridine, 4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)-', 'Pyridine, 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]-', 'Pyridine, 4-(5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-4-yl)-', '4-(5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-4-yl)pyridine', 'UNII-GX3Y2V80CV', 'C20H13FN4O2', 'BGIYKDUASORTBB-UHFFFAOYSA-N', 'CBiol_002019', 'SCHEMBL154958', 'GTPL6016', 'SCHEMBL9899161', 'DTXSID8042684', 'CHEBI:93358', 'EX-A219', 'BCPP000122', 'Bio1_000305', 'Bio1_000794', 'Bio1_001283', 'HMS3229M10', 'HMS3261A04', 'HMS3649N16', 'BCP02234', 'Tox21_500401', 'BDBM50230001', 'HSCI1_000116', 's5183', 'AKOS015994573', 'AKOS016340706', 'AKOS024464733', 'BCP9001064', 'CCG-206874', 'CCG-221705', 'CS-1711', 'ES-0028', 'LP00401', 'SDCCGSBI-0086779.P002', 'NCGC00093828-01', 'NCGC00093828-02', 'NCGC00093828-03', 'NCGC00093828-04', 'NCGC00093828-05', 'NCGC00093828-06', 'NCGC00093828-14', 'NCGC00261086-01', 'AC-31396', 'HY-10578', 'SY235161', 'EU-0100401', 'P2532', 'PD 169,316', 'A25448', 'PD 169316, >=98% (HPLC), solid', 'SR-01000838075', 'J-008892', 'J-514243', 'SR-01000838075-3', 'BRD-K77133231-001-01-1', 'Q27088275', 'PD 169316 - CAS 152121-53-4', '4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]-pyridine', '4-[5-(4-Fluoro-phenyl)-2-(4-nitro-phenyl)-3H-imidazol-4-yl]-pyridine', '4-[5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-4-yl]-pyridine', '4-[5-(4-FLUOROPHENYL)-2-(4-NITROPHENYL)-3H-IMIDAZOL-4-YL]PYRIDINE', 'FT-0673539', 'Pyridine,4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]-', 'PD 169316 4-[4-(4-Fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine', '152121-53-4', 'PD 169316', '152121-53-4']	360.102254	3.3323300000000007	negative	mcebio	pluskal_mce_1D2_F8_id
JFVNFXCESCXMBC-UHFFFAOYSA-N	JFVNFXCESCXMBC	CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCO)c(Cl)cc2)s1	CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCO)c(Cl)cc2)s1	PIK-93	['PIK-93', '593960-11-3', 'PIK 93', 'N-(5-(4-Chloro-3-(N-(2-hydroxyethyl)sulfamoyl)phenyl)-4-methylthiazol-2-yl)acetamide', 'PIK93', 'N-[5-[4-chloro-3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]acetamide', 'CHEMBL1229535', 'N-(5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide', 'N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE', 'N-[5-[4-Chloro-3-[[(2-hydroxyethyl)amino]sulfonyl]phenyl]-4-methyl-2-thiazolyl]acetamide', 'PI-93', '2chz', 'QS3XFL5JRX', 'Shokat PI3K/PI 93', 'SCHEMBL48649', 'MLS006010977', 'GTPL6062', 'DTXSID30425868', 'PIK-93?', 'BCPP000106', 'HMS3654F16', 'HMS3672K13', 'BCP01969', 'EX-A2137', 'BDBM50042924', 's1489', 'AKOS016362896', 'CCG-264899', 'CS-0203', 'DB06836', 'SB19248', 'NCGC00346536-01', 'NCGC00346536-06', 'AC-32793', 'AS-16222', 'HY-12046', 'SMR004702780', 'NS00069303', 'SW219245-1', 'D70986', 'J-523090', 'Q27088391', 'N-(5-(4-Chloranyl-3-(2-hydroxyethylsulfamoyl)phenyl)-4-methyl-1,3-thiazol-2-yl)ethanamide', 'acetamide, N-[5-[4-chloro-3-[[(2-hydroxyethyl)amino]sulfonyl]phenyl]-4-methyl-2-thiazolyl]-', 'N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide', 'FT-0761476', 'N-[5-[4-Chloro-3-[[(2-hydroxyethyl)amino]sulfonyl]phenyl]-4-methyl-2-thiazoly]acetamide', 'PIK-93', 'PIK-93', '593960-11-3']	389.027076	1.07757	both	mcebio	pluskal_mce_1D2_F8_id
PGIVGIFOWOVINL-GOSISDBHSA-N	PGIVGIFOWOVINL	CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1cnc(C#N)cc1	CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1cnc(C#N)cc1	BAY-678	['BAY-678', '675103-36-3', 'BAY678', 'WD9FU5A8DR', 'UNII-WD9FU5A8DR', '5-[(6r)-5-Ethanoyl-4-Methyl-2-Oxidanylidene-3-[3-(Trifluoromethyl)phenyl]-1,6-Dihydropyrimidin-6-Yl]pyridine-2-Carbonitrile', 'CHEMBL3617968', '2-Pyridinecarbonitrile, 5-((4R)-5-acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-4-pyrimidinyl)-', '5-((4R)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-4-pyrimidinyl)-2-pyridinecarbonitrile', '5-[(6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile', 'BAY 678', 'PGIVGIFOWOVINL-GOSISDBHSA-N', 'SCHEMBL1245297', 'BAY-678?', 'BDBM50120426', 'AKOS034831595', 'HY-111457A', 'NCGC00481105-02', 'BB163664', 'MS-26790', 'BAY-678, >=98% (HPLC)', 'CS-0041053', 'G14652', 'Q27461712', '(R)-5-(5-Acetyl-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidin-4-yl)picolinonitrile', 'JJS', '5-[(4R)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile', 'BAY-678', 'BAY-678', '675103-36-3']	400.11471	3.561240000000001	both	mcebio	pluskal_mce_1D2_F8_id
SCELLOWTHJGVIC-BGYRXZFFSA-N	SCELLOWTHJGVIC	CC1CN(CC(=O)Nc2cc3c(cc2)Sc2c(cccc2-c2cc(=O)cc(N4CCOCC4)o2)C3)CC(C)O1	C[C@@H]1CN(CC(=O)Nc2cc3c(cc2)Sc2c(cccc2-c2cc(=O)cc(N4CCOCC4)o2)C3)C[C@H](C)O1	KU-60019	['KU-60019', '925701-49-1', 'ku60019', '925701-46-8', 'KU 60019', '2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide', 'IAN358A69K', '2-((2R,6S)-2,6-dimethylmorpholino)-N-(5-(6-morpholino-4-oxo-4H-pyran-2-yl)-9H-thioxanthen-2-yl)acetamide', 'CHEMBL2140173', '(2R,6S-rel)-2,6-Dimethyl-N-[5-[6-(4-morpholinyl)-4-oxo-4H-pyran-2-yl]-9H-thioxanthen-2-yl-4-morpholineacetamide', '4-Morpholineacetamide, 2,6-dimethyl-N-(5-(6-(4-morpholinyl)-4-oxo-4H-pyran-2-yl)-9H-thioxanthen-2-yl)-, (2R,6S)-', '2-((2S,6R)-2,6-dimethylmorpholino)-N-(5-(6-morpholino-4-oxo-4H-pyran-2-yl)-9H-thioxanthen-2-yl)acetamide', '2-((2S,6R)-2,6-dimethylmorpholino)-N-(5-(6-morpholino-4-oxo-4H-pyran-2-yl)-9H-thioxanthen-2-yl)acetamide.', '2-[(2R,6S)-2,6-Dimethylmorpholin-4-yl]-N-{5-[6-(morpholin-4-yl)-4-oxo-4H-pyran-2-yl]-9H-thioxanthen-2-yl}acetamide', 'UNII-IAN358A69K', 'CS-0221', 'MLS006011020', 'GTPL8041', 'SCHEMBL3681453', 'DTXSID00580453', 'EX-A658', 'BCP02304', 'BDBM50059640', 's1570', 'AKOS024458015', 'KU-60019 [MI]', 'CCG-264914', 'NCGC00229735-01', 'NCGC00229735-02', 'NCGC00229735-03', '2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{5-[6-(morpholin-4-yl)-4-oxopyran-2-yl]-9H-thioxanthen-2-yl}acetamide', 'AC-32798', 'AS-56031', 'HY-12061', 'SMR003771360', 'KU-60019?', 'SW219699-1', 'KU-60019, >=98% (HPLC)', 'N11342', 'J-521621', 'Q27894826', '894104-72-4', 'KU-60019', 'KU-60019', '925701-46-8']	547.214092	3.679710000000002	both	mcebio	pluskal_mce_1D2_F8_id
JSASWRWALCMOQP-UHFFFAOYSA-N	JSASWRWALCMOQP	CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1	CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1	273727-89-2	"['273727-89-2', 'ZM39923', 'jak3 inhibitor iv', 'ZM-39923', 'ZM 39923', '1-Propanone, 3-[(1-methylethyl)(phenylmethyl)amino]-1-(2-naphthalenyl)-', '3-[benzyl(propan-2-yl)amino]-1-(naphthalen-2-yl)propan-1-one', '3-(benzyl(isopropyl)amino)-1-(naphthalen-2-yl)propan-1-one', 'M0ZX82000S', '3-(Benzyl(propan-2-yl)amino)-1-(naphthalen-2-yl)propan-1-one', '1-Propanone, 3-((1-methylethyl)(phenylmethyl)amino)-1-(2-naphthalenyl)-', '3-((1-Methylethyl)(phenylmethyl)amino)-1-(2-naphthalenyl)-1-propanone', 'JSASWRWALCMOQP-UHFFFAOYSA-N', 'NCGC00025126-01', 'Tocris-1367', 'Lopac-Z-4626', 'Lopac0_000844', 'UNII-M0ZX82000S', 'CHEMBL596674', 'GTPL5994', 'SCHEMBL2891331', 'BDBM81346', 'CHEBI:92715', '3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one', 'DTXSID701017205', 'M9440 (Me-3,4-dephostatin)', 'HSCI1_000104', 'HY-12589A', 'AKOS030526763', 'CCG-204927', 'CS-4952', 'SDCCGSBI-0050820.P003', 'NCGC00016107-01', 'NCGC00016107-02', 'NCGC00016107-03', 'NCGC00016107-04', 'NCGC00016107-05', 'NCGC00016107-09', 'NCGC00016107-14', 'NCGC00025126-02', 'DB-082068', 'A913285', 'EN300-18749151', 'BRD-K40624912-003-02-3', '3-[benzyl(isopropyl)amino]-1-(2-naphthyl)propan-1-one', 'FT-0723801', ""beta-(Isopropylbenzylamino)-2'-propionaphthone"", '1021868-92-7', 'ZM39923 (hydrochloride)', 'ZM 39923 hydrochloride', 'ZM39923 hydrochloride', 'ZM 39923 HCl', '3-(benzyl(isopropyl)amino)-1-(naphthalen-2-yl)propan-1-one hydrochloride', '3-BENZYLISOPROPYLAMINO-1-NAPHTHALEN-2-YL-PROPAN-1-ONE HYDROCHLORIDE', 'ZM39923 HCl', 'CHEMBL538798', '3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;hydrochloride', '3-[benzyl(propan-2-yl)amino]-1-(naphthalen-2-yl)propan-1-one hydrochloride', '3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one hydrochloride', '3-[(1-Methylethyl)(phenylmethyl)amino]-1-(2-naphthalenyl)-1-propanone hydrochloride', 'N-Benzyl-N-isopropyl-3-(2-naphthyl)but-3-en-1-amine,HCl', 'SR-01000075509', 'ZM 39923-hydrochloride', 'MLS002153398', 'ZM-39923 HCl', 'SCHEMBL17318371', 'DTXSID301017077', 'BCP15841', 'EX-A2190', 'WQB86892', 'Tox21_500844', 'MFCD04974534', 's8004', '3-(N-Benzyl-N-isopropyl)amino-1-(naphthalen-2-yl)propan-1-one hydrochloride', 'AKOS024456551', 'CCG-206763', 'CS-4951', 'LP00844', 'SB16473', 'NCGC00094173-01', 'NCGC00261529-01', 'ZM39923 HCl;ZM-39923 HCl', 'AC-30261', 'AS-74455', 'HY-12589', 'SMR001230777', 'ZM 39923 hydrochloride, >98% (HPLC)', 'EU-0100844', 'SW219203-1', 'ZM 39923 hydrochloride; Jak3 inhibitor IV', 'JAK3 Inhibitor IV - CAS 58753-54-1', 'A13509', 'H11498', 'Z 4626', 'A898853', 'EN300-18388518', 'SR-01000075509-1', 'SR-01000075509-3', '2-Naphthyl-(N-isopropyl,N-benzyl)-b-aminoethylketone, HCI', '3-benzylisopropylamino-1-naphthalen-2-ylpropan-1-one HCl', '3-(N-Benzyl-N-isopropyl)amino-1-(naphthalen-2-yl)propan-1-one, hydrochloride', '1-Propanone, 3-[(1-methylethyl)(phenylmethyl)amino]-1-(2-naphthalenyl)-, hydrochloride (1:1)', '273727-89-2', 'ZM39923 (hydrochloride)', '1021868-92-7']"	331.193614	4.785360000000004	positive	mcebio	pluskal_mce_1D2_F8_id
MTOQNLGMTJOJOF-UHFFFAOYSA-N	MTOQNLGMTJOJOF	O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO	O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO	JAK/HDAC-IN-1	['JAK/HDAC-IN-1', '2284621-75-4', '6-(4-((5-Chloro-4-((4-chlorophenyl)amino)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)-N-hydroxyhexanamide', 'CHEMBL4526274', 'MUN21754', '6-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide', 'C19H21Cl2N7O2', 'BDBM50512068', 'MFCD32062830', 'AKOS037648983', 'BS-16180', 'HY-126141', 'CS-0090778', 'D70088', '6-[4-({5-chloro-4-[(4-chlorophenyl)amino]pyrimidin-2-yl}amino)pyrazol-1-yl]-N-hydroxyhexanamide', 'JAK/HDAC-IN-1', 'JAK/HDAC-IN-1', '2284621-75-4']	449.113378	3.01046	both	mcebio	pluskal_mce_1D2_F8_id
RWEVIPRMPFNTLO-UHFFFAOYSA-N	RWEVIPRMPFNTLO	Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O	Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O	AZD8330	['AZD8330', '869357-68-6', 'AZD-8330', 'ARRY-424704', 'AZD 8330', 'ARRY-704', '2-((2-fluoro-4-iodophenyl)amino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide', 'ARRY-424704, ARRY-704', '2-(2-fluoro-4-iodophenylamino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide', 'G4990BOZ66', '2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxopyridine-3-carboxamide', '2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxopyridine-3-carboxamide', '1204531-17-8', 'AZD8330(ARRY-424704; ARRY-704)', '2-((2-fluoro-4-iodophenyl)amino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide.', 'UNII-G4990BOZ66', 'RWEVIPRMPFNTLO-UHFFFAOYSA-N', 'ARRY 424704', 'ARRY704', 'MLS006011055', 'SCHEMBL388533', 'GTPL8474', 'CHEMBL3182621', 'CHEBI:91424', 'DTXSID50235986', 'AZD 8330 [WHO-DD]', 'ARRY424704', 'BCPP000359', 'BDBM520648', 'HMS3295M05', 'HMS3655B04', 'BCP02466', 'EX-A2349', 'NSC772563', 'NSC799353', 's2134', 'AKOS027420927', 'BCP9000368', 'CCG-269348', 'CS-0217', 'DB06061', 'NSC-772563', 'NSC-799353', 'NCGC00346567-01', 'NCGC00346567-12', 'AC-32863', 'AS-16990', 'HY-12058', 'SMR004702847', 'NS00072514', 'SW219692-1', 'US11147816, AZD8330', 'E98917', 'AZD8330,ARRY-424704, ARRY-704', 'J-505617', 'BRD-K37687095-001-01-0', 'Q27074802', '2-(2-fluoro-4-iodophenylamino)-N-(2-hydroxyethoxyl)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide', 'ARRY-424704; ARRY-704', 'AZD8330', 'AZD8330', '869357-68-6']	461.024782	1.86397	both	mcebio	pluskal_mce_1D2_F8_id
OKFYOOFXVBCIIP-UHFFFAOYSA-N	OKFYOOFXVBCIIP	CC(O)(C#Cc1cc2c(cc1)CCN2c1nc(N)ncc1Cl)c1nccs1	CC(O)(C#Cc1cc2c(cc1)CCN2c1nc(N)ncc1Cl)c1nccs1	1202764-53-1	['1202764-53-1', 'B022', '4-(1-(2-amino-5-chloropyrimidin-4-yl)indolin-6-yl)-2-(thiazol-2-yl)but-3-yn-2-ol', 'CHEMBL3187788', 'NCGC00346747', 'indol-6-yl]-2-thiazol-2-yl-but-3-yn-2-ol', '4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydroindol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol', '4-[1-(2-Amino-5-chloro-pyrimidin-4-yl)-2,3-dihydro-1H- indol-6-yl]-2-thiazol-2-yl-but-3-yn-2-ol', '4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol', 'SCHEMBL1614292', 'BDBM50541592', 'AKOS040741285', 'AT21709', 'NCGC00346747-01', 'NCGC00346747-02', 'MS-26722', 'HY-120501', 'B-022', 'CS-0078192', '4-[1-(2-Amino-5-chloro-pyrimidin-4-yl)-2,3-dihydro-1H-', '1202764-53-1', 'B022', '1202764-53-1']	397.076409	1.81614	positive	mcebio	pluskal_mce_1D2_F8_id
AOUZPXZGMZUQQS-YPAWHYETSA-N	AOUZPXZGMZUQQS	CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O	CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O	DTP3	['DTP3', '1809784-29-9', 'DTP-3', 'D-Phenylalaninamide, N-acetyl-D-tyrosyl-D-arginyl-', '7UXW0T8LS8', '(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide', '(R)-2-((R)-2-Acetamido-3-(4-hydroxyphenyl)propanamido)-N-((R)-1-amino-1-oxo-3-phenylpropan-2-yl)-5-guanidinopentanamide', 'UNII-7UXW0T8LS8', 'DTP 3;DTP-3', 'SCHEMBL17359203', 'BCP23603', 'EX-A5042', 'NSC785669', 's7637', 'AKOS027440431', 'CCG-269889', 'NSC-785669', 'NCGC00386419-01', 'AC-36751', 'MS-29734', 'HY-100538', 'CS-0019682', 'E73458', 'Q27268874', '(2R)-5-carbamimidamido-N-[(1R)-1-carbamoyl-2-phenylethyl]-2-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanamido]pentanamide', 'DTP3 (TFA)', 'HY-100538A', 'MS-30909', 'CS-0106878', 'DTP3 TFA (1809784-29-9 free base)', 'Z4503518728', 'DTP3', 'DTP3 (TFA)', None]	525.269967	-1.3812299999999929	both	mcebio	pluskal_mce_1D2_F8_id
YYGLCPHONATYBU-FZDIXFNVSA-N	YYGLCPHONATYBU	C=C1CCOC2(C(O)C(C)(O)COC(=O)c3ccccc3)NC(=O)C1(O)NC2=O	C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O	Bicyclomycin benzoate	"['Bicyclomycin benzoate', '37134-40-0', 'BicozaMycin benzoate, FR 2054', 'Q13015IJTU', ""Bicyclomycin, 3'-benzoate"", '[(2S,3S)-2,3-dihydroxy-3-[(1S,6R)-6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl]-2-methylpropyl] benzoate', 'UNII-Q13015IJTU', 'Bicyclomycinbenzoate', 'FR 2054', 'BICYCLOMYCIN BENZOATE [MI]', 'EX-A7651', 'FR2054', 'AKOS040732601', 'CS-6253', 'HY-101128', 'Q27286871', 'Bicyclomycin benzoate', 'Bicyclomycin benzoate', '37134-40-0']"	406.137616	-1.492009999999999	negative	mcebio	pluskal_mce_1D2_F9_id
RCQIIBJSUWYYFU-UHFFFAOYSA-N	RCQIIBJSUWYYFU	Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1	Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1	Anle138b	['Anle138b', '882697-00-9', 'Emrusolmin', '3-(1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-1h-pyrazole', 'ANLE-138b', 'Emrusolmin [INN]', 'E7WRA77JET', '3-(Benzo[d][1,3]dioxol-5-yl)-5-(3-bromophenyl)-1H-pyrazole', '5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole', 'CHEMBL4748063', '3-(2H-1,3-BENZODIOXOL-5-YL)-5-(3-BROMOPHENYL)-1H-PYRAZOLE', '1H-Pyrazole, 3-(1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-', 'Anle 138b', 'UNII-E7WRA77JET', 'Anle 138b; Anle-138b', 'SCHEMBL1660250', 'SCHEMBL21440048', 'BCP32558', 'Anle138b, >=98% (HPLC)', 'BDBM50553260', 'MFCD30146410', 'NSC805132', 's6782', 'AKOS037649277', 'CS-6522', 'DB13927', 'NSC-805132', 'BS-17773', 'DB-135227', 'HY-101855', 'NS00072902', 'D80685', 'EN300-331610', 'A858288', 'Z2327237898', '3-(1,3-dioxaindan-5-yl)-5-(3-bromophenyl)-1H-pyrazole', '3-(1,3-Benzodioxole-5-yl)-5-(3-bromophenyl)-1H-pyrazole', 'Anle138b', 'Anle138b', '882697-00-9']	342.00039	2.550040000000001	positive	mcebio	pluskal_mce_1D2_F9_id
AKHXIJSYNWSILX-UHFFFAOYSA-N	AKHXIJSYNWSILX	COc1c(OC)c2c[n+]3c(-c4cc5c(cc4CC3)OCO5)c(Cc3ccccc3F)c2cc1	COc1c(OC)c2c[n+]3c(-c4cc5c(cc4CC3)OCO5)c(Cc3ccccc3F)c2cc1	SCHEMBL16884427	['SCHEMBL16884427', '1390654-28-0', 'KRN2 (bromide)', 'KRN2 bromide', '21-[(2-fluorophenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide', 'SCHEMBL18037457', 'HY-112125A', 'MS-29704', 'CS-0062721', '(2-fluorophenyl)methyl-dimethoxy-[?] bromide', '13-(2-fluorobenzyl)-9,10-dimethoxy-5H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline-7-iumbromide', 'SCHEMBL16884427', 'KRN2 (bromide)', '1390654-28-0']	444.160563	2.0039900000000004	positive	mcebio	pluskal_mce_1D2_F9_id
DOTGPNHGTYJDEP-UHFFFAOYSA-N	DOTGPNHGTYJDEP	COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1	COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1	Prexasertib	['Prexasertib', '1234015-52-1', 'LY2606368', 'Prexasertib [USAN]', 'LY-2606368', 'Prexasertib (LY2606368)', '5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile', '820NH671E6', '5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile', '5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile', 'LY2606368 mesylate monohydrate', 'UNII-820NH671E6', '5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile', '2-Pyrazinecarbonitrile, 5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)-', '2-Pyrazinecarbonitrile, 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]-', 'PREXASERTIB [INN]', 'Prexasertib (USAN/INN)', 'LY2606368;Prexasertib', 'PREXASERTIB [WHO-DD]', 'GTPL9549', 'SCHEMBL1975451', 'CHEMBL3544911', 'SCHEMBL18989301', 'SCHEMBL19457660', 'EX-A758', 'DOTGPNHGTYJDEP-UHFFFAOYSA-N', 'DTXSID301031326', 'BCP14380', 'BDBM50524300', 'MFCD25977016', 'NSC758257', 'NSC789570', 'AKOS027427007', 'DB12008', 'NSC-758257', 'NSC-789570', 'SB16662', 'NCGC00390643-02', 'NCGC00390643-06', 'AC-35534', 'HY-18174', 'MS-25835', 'DB-100131', 'NS00073091', 'D11206', 'J-690088', 'Q27269284', '5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2- carbonitrile', '5-[[5-[2-(3-Aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]-2-pyrazinecarbonitrile', 'Sodium (2-(3-fluorophenyl)-6-methoxy-4-oxo-1,4-dihydroquinolin-5-yl)phosphonate', 'FT-0700138', 'LY 2606368;LY-2606368;Prexasertib', 'J3.517.082K', '1234015-54-3', 'Prexasertib (dihydrochloride)', 'Prexasertib dihydrochloride', 'LY2606368 dihydrochloride', 'Prexasertib HCl', 'LY2606368 (dihydrochloride)', '9RFT476U2L', 'LY-2606368 dihydrochloride', '5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride', '2-Pyrazinecarbonitrile, 5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)-, hydrochloride (1:2)', 'UNII-9RFT476U2L', 'Prexasertib 2HCl', '2-Pyrazinecarbonitrile, 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]-, hydrochloride (1:2)', 'LY2606368dihydrochloride', 'LY2606368 diHCl', 'EX-A758A', 'LY2606368 Prexasertib HCl', 'LY2606368 2HCl', 'BCP15627', 'Prexasertib (LY2606368) 2HCl', 'HY-18174A', 'CCG-269107', 'CS-3507', 'AC-35535', 'BS-15037', 'S7178', 'Q27272966', 'LY-2606368 dihydrochloride;Prexasertib dihydrochloride', '5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile dihydrochloride', 'Prexasertib', 'Prexasertib (dihydrochloride)', '1234015-54-3']	365.160023	0.0974100000000012	both	mcebio	pluskal_mce_1D2_F9_id
RPXVIAFEQBNEAX-UHFFFAOYSA-N	RPXVIAFEQBNEAX	N#Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1	N#Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1	CNQX	['CNQX', '115066-14-3', '6-CYANO-7-NITROQUINOXALINE-2,3-DIONE', '7-Nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile', '7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile', 'FG9065', 'FG 9065', '6-Quinoxalinecarbonitrile, 1,2,3,4-tetrahydro-7-nitro-2,3-dioxo-', 'FG-9065', '6-Cyano-2,3-dihydroxy-7-nitroquinoxaline', '6OTE87SCCW', 'C9H4N4O4', 'CHEBI:34468', 'CNQX disodium salt hydrate', 'MFCD00069232', 'cyanquixaline', 'UNII-6OTE87SCCW', '[3H]CNQX', '1,4-dihydro-2,3-dihydroxy-7-nitro-6-quinoxalinecarbonitrile', 'Tocris-0190', 'ST50405216', 'Biomol-NT_000200', '2,3-dihydroxy-7-nitro-6-quinoxalinecarbonitrile', 'Lopac0_000384', 'BPBio1_001232', 'CHEMBL222418', 'GTPL4081', 'GTPL5475', 'SCHEMBL1662279', 'SCHEMBL3675781', 'SCHEMBL8122733', 'DTXSID40893918', 'RPXVIAFEQBNEAX-UHFFFAOYSA-N', 'HMS3266C05', 'HMS3414G09', 'HMS3678G09', 'EX-A5681', 'CNQX, >=98% (HPLC), solid', 'HB0204', 'AKOS005067433', 'AKOS022488634', 'CS-6970', 'NCGC00024491-01', 'NCGC00024491-02', 'NCGC00024491-11', 'AC-33200', 'AS-71696', 'HY-15066', '6-cyano-2,3-dihydroxy-7-nitro-quinoxaline', '6-Cyano-7-nitroquinoxaline-2,3-dioneCNQX', 'C3725', 'FT-0621098', '6-Cyano-7-nitroquinoxaline-2,3 (1H,4H)-dione', 'AE-641/00585012', 'SR-01000597684', '6-cyano-7-nitro-1,4-dihydroquinoxaline-2,3-dione', 'Q4386534', 'SR-01000597684-1', 'BRD-K19438463-001-01-4', 'BRD-K19438463-001-02-2', 'BRD-K53545112-304-01-6', 'Q27458884', '2,3-Dioxo-7-nitro-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile', '6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-7-nitro-2,3-dioxo-', '7-Nitro-2,3-dioxo-1,2,3,4-tetrahydro-quinoxaline-6-carbonitrile', '114828-88-5', 'CNQX', 'CNQX', '115066-14-3']	232.023255	0.9323199999999998	negative	mcebio	pluskal_mce_1D2_F9_id
KIWQWJKWBHZMDT-UHFFFAOYSA-N	KIWQWJKWBHZMDT	NC1CCSC1=O	NC1CCSC1=O	DL-Homocysteine thiolactone	['DL-Homocysteine thiolactone', '3-AMINODIHYDROTHIOPHEN-2-ONE', '10593-85-8', '3-aminothiolan-2-one', '14007-10-4', '3-aminodihydrothiophen-2(3H)-one', 'DL-3-Aminotetrahydro-2-thiophenone', '(+-)-3-Aminodihydro-2(3H)-thiophenone', '3-Aminodihydro-2(3H)-thiophenone', 'D5H88XF24X', '2(3H)-Thiophenone, 3-aminodihydro-', '(3R)-3-Amino-4,5-dihydrothiophene-2(3H)-one', '2(3H)-Thiophenone, 3-aminodihydro-, (+-)-', 'homocysteinthiolacton', 'homocysteinethiolactone', 'UNII-D5H88XF24X', 'SCHEMBL845868', '( -)-3-Amino-2-thiolanon', '(+-)-3-Amino-2-thiolanon', 'CHEMBL3272518', 'DTXSID50863228', 'KIWQWJKWBHZMDT-UHFFFAOYSA-N', 'BBL028068', 'HOMOCYSTEINE THIOLACTONE, DL-', 'STL352056', '( -)-3-Aminotetrahydro-2-thiophenon', '(+-)-3-Aminotetrahydro-2-thiophenon', 'AKOS001053243', 'AKOS022133434', '3-AMINOTETRAHYDROTHIOPHEN-2-ONE', 'SB47031', '(+/-)-HOMOCYSTEINE THIOLACTONE', 'HOMOCYSTEINE THIOLACTONE [WHO-DD]', '(2-OXOTETRAHYDROTHIOPHEN-3-YL)AMINE', 'DB-348117', 'EN300-33894', '2(3H)-Thiophenone, 3-aminodihydro-, (3S)-', 'A906044', '2-(CARBOXYMETHYL-AMINO)-4-CHLORO-BENZOICACID', 'Q27276123', 'BUTANOIC ACID, 2-AMINO-4-MERCAPTO-, .GAMMA.-(THIO LACTONE)', 'BUTYRIC ACID, 2-AMINO-4-MERCAPTO-, .GAMMA.-(THIO LACTONE)', 'C0E89172-3F00-4BA6-9494-6129358D1890', '3-Aminotetrahydrothiophene-2-one', '6038-19-3', 'DL-Homocysteine thiolactone (hydrochloride)', 'DL-Homocysteine thiolactone hydrochloride', '3-Aminodihydrothiophen-2(3H)-one hydrochloride', 'DL-Homocysteinethiolactone Hydrochloride', 'HCTL hydrochloride', '3-aminothiolan-2-one hydrochloride', 'DL-HOMOCYSTEINETHIOLACTONE HCL', 'Dl-homocysteine thiolactone HCl', 'D,L-Homocysteine thiolactone hydrochloride', 'MFCD00012724', 'Homocysteine thiolactone hydrochloride, DL-', '5D8467GAGD', 'DL-HoMocysteine Thiolactone--d4 HCl', 'NSC-22879', '6038-19-3 (HCl)', 'C4H8ClNOS', 'EINECS 227-923-3', 'UNII-5D8467GAGD', 'L-2-Amino-4-mercaptobutyric acid 1,4-thiolactone hydrochloride', 'D,L-Homocysteinthiolakton chlorid [German]', 'DL-Homocystein Thiolactone HCl', 'D,L-Homocysteinthiolakton chlorid', '(+-)-Dihydro-3-amino-2(3H)-thiophenone hydrochloride', 'homocysteine thiolactone hydrochloride', '2(3H)-Thiophenone, dihydro-3-amino-, hydrochloride, (+-)-', '3622-59-1', 'SCHEMBL1119733', 'CHEMBL3245370', '3-aminothiolan-2-one;hydrochloride', 'AMY25724', 'BCP24448', 'NSC22879', 'AKOS008966943', 'GS-3012', 'SB44905', 'dl Homocysteine Thiolactone Hydrochloride', 'AC-31997', 'SY038927', 'DB-048115', 'HY-101404', 'L-HOMOCYSTEINETHIOLACTONEHYDROCHLORIDE', 'CS-0021300', 'FT-0625471', 'FT-0639001', 'H0646', '3-Aminodihydrothiophen-2(3H)-onehydrochloride', 'EN300-17366', '3-aminodihydro-2(3H)-thiophenone hydrochloride', 'F17227', 'DL-3-Aminotetrahydrothiophen-2-one Hydrochloride', 'A832712', '2(3H)-Thiophenone, 3-aminodihydro-, hydrochloride', 'W-105254', 'HOMOCYSTEINE DL-FORM THIOLACTONE HYDROCHLORIDE', 'HOMOCYSTEINE THIOLACTONE HYDROCHLORIDE [WHO-DD]', 'Q27261865', 'Z56922158', '(+/-)-Dihydro-3-amino-2(3H)-thiophenone hydrochloride', 'F2190-0527', 'HOMOCYSTEINE THIOLACTONE HYDROCHLORIDE, (+/-)-', 'DL-Homocysteine thiolactone hydrochloride, >=99.0% (AT)', 'HOMOCYSTEINE DL-FORM THIOLACTONE HYDROCHLORIDE [MI]', '2(3H)-THIOPHENONE, 3-AMINODIHYDRO-, HYDROCHLORIDE (1:1)', '2(3H)-THIOPHENONE, 3-AMINODIHYDRO-, HYDROCHLORIDE, (+/-)-', 'DL-Homocysteine thiolactone', 'DL-Homocysteine thiolactone (hydrochloride)', '6038-19-3']	117.024835	-0.0228000000000001	positive	mcebio	pluskal_mce_1D2_F9_id
MGZKYOAQVGSSGC-DLBZAZTESA-N	MGZKYOAQVGSSGC	C=CC(=O)NC1CCOCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1	C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1	BLU-554	['BLU-554', '1707289-21-1', 'Fisogatinib', 'N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide', 'BLU554', 'BLU111362', 'Fisogatinib [INN]', 'Fisogatinib [USAN]', 'BLU554(Fisogatinib)', 'X439161', 'BLU-111362', '5Q7R99CKV2', 'X-439161', '2-Propenamide, N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-quinazolinyl)amino)tetrahydro-2H-pyran-4-yl)-', 'N-[(3S,4S)-3-{[6-(2,6-Dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]prop-2-enamide', 'BLU 554', 'N-((3S,4S)-3-((6-(2,6-Dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)oxan-4-yl)prop-2-enamide', 'N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide', 'Fisogatinib (USAN/INN)', 'Fisogatinib [USAN:INN]', 'UNII-5Q7R99CKV2', 'FISOGATINIB [WHO-DD]', 'C24H24Cl2N4O4', 'BLU 554 [WHO-DD]', 'CHEMBL4514636', 'SCHEMBL16668287', 'GTPL10220', 'EX-A841', 'MGZKYOAQVGSSGC-DLBZAZTESA-N', 'AMY16699', 'BDBM50575072', 'CS3008', 'MFCD30496704', 'NSC795718', 's8503', 'WHO 10947', 'AKOS030632994', 'CCG-269714', 'CS-5986', 'NSC-795718', 'AC-29871', 'AS-55934', 'BB160379', 'HY-100492', 'D11737', 'Q29209801', 'N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-quinazolinyl]amino]tetrahydro-2H-pyran-4-yl]-2-propenamide', 'BLU-554', 'Fisogatinib', '1707289-21-1']	502.117461	2.3785300000000005	positive	mcebio	pluskal_mce_1D2_F9_id
VWOIKFDZQQLJBJ-DTQAZKPQSA-N	VWOIKFDZQQLJBJ	CCCCCOc1ccccc1C(=CSC)n1ccnc1	CCCCCOc1ccccc1/C(=C\SC)n1ccnc1	Neticonazole	['Neticonazole', '130726-68-0', 'Neticonazolum', 'Neticonazol', 'Neticonazole [INN]', '1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole', 'KVL61ZF9UO', 'DTXSID4057633', '1H-Imidazole, 1-[(1E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]-', 'Atolant', '(E)-1-(2-(Methylthio)-1-(o-(pentyloxy)phenyl)vinyl)imidazole', '(E)-1-(2-(Methylthio)-1-(2-(pentyloxy)phenyl)vinyl)-1H-imidazole', 'Neticonazolum [INN-Latin]', 'UNII-KVL61ZF9UO', 'Neticonazol [INN-Spanish]', 'starbld0000898', 'NETICONAZOLE [MI]', 'NETICONAZOLE [WHO-DD]', 'SCHEMBL150662', 'CHEMBL2107447', 'DTXCID5031422', 'CHEBI:135281', 'VWOIKFDZQQLJBJ-DTQAZKPQSA-N', 'EX-A5742', 'Tox21_113705', 'AKOS040754591', 'NCGC00249929-01', 'MS-24367', 'HY-106541', 'CAS-130726-68-0', 'CS-0026017', 'S5080', 'G12783', 'A888679', 'Q6999726', '1-{(E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazole', 'Neticonazole', 'Neticonazole', '130726-68-0']	302.145284	4.144680000000003	positive	mcebio	pluskal_mce_1D2_F9_id
XUYURJQIMYCWBB-UHFFFAOYSA-N	XUYURJQIMYCWBB	O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1	O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1	925676-48-8	['925676-48-8', 'LAS101057', 'N-(5-(3-fluoropyridin-4-yl)-6-(pyridin-3-yl)pyrazin-2-yl)cyclopropanecarboxamide', 'LAS-101057', '3EBU6WKP85', 'CHEMBL1672627', 'N-[5-(3-fluoropyridin-4-yl)-6-pyridin-3-ylpyrazin-2-yl]cyclopropanecarboxamide', 'N-[5-(3-FLUOROPYRIDIN-4-YL)-6-(PYRIDIN-3-YL)PYRAZIN-2-YL]CYCLOPROPANECARBOXAMIDE', 'N-(5-(3-Fluoro-4-pyridyl)-6-(3-pyridyl)pyrazin-2-yl)cyclopropanecarboxamide', 'Cyclopropanecarboxamide, N-(5-(3-fluoro-4-pyridinyl)-6-(3-pyridinyl)-2-pyrazinyl)-', 'CYCLOPROPANECARBOXAMIDE, N-[5-(3-FLUORO-4-PYRIDINYL)-6-(3-PYRIDINYL)-2-PYRAZINYL]-', 'UNII-3EBU6WKP85', 'C18H14FN5O', 'SCHEMBL3075657', 'BDBM50336977', 'MFCD18782728', 'AKOS037647409', 'CS-6718', 'LAS 101057', 'AS-73581', 'CID 16071896', 'HY-14390', 'W16537', '925676-48-8', 'LAS101057', '925676-48-8']	335.118238	1.94755	both	mcebio	pluskal_mce_1D2_F9_id
HYLOONIBWUNKDH-PXIJUOARSA-N	HYLOONIBWUNKDH	COC(=O)C1C(O)C2(O)c3c(cc(O)cc3OC)OC2(c2ccc(OC)cc2)C1c1ccccc1	COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1	Silvestrol aglycone	['Silvestrol aglycone', '960365-65-5', 'Silvestrolaglycone', 'CHEMBL2170724', 'methyl (1R,2R,3S,3aR,8bS)-1,6,8b-trihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate', 'SCHEMBL18836232', 'DTXSID70636037', 'BDBM50397435', 'AKOS030527043', 'CS-0542', 'HY-13250', 'MS-28888', 'F84491', 'Methyl (1R,2R,3S,3aR,8bS)-1,6,8b-trihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate', '(1R)-1alpha,6,8bbeta-Trihydroxy-3beta-phenyl-3abeta-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-8-methoxy-1H-cyclopenta[b]benzofuran-2alpha-carboxylic acid methyl ester', 'Silvestrol aglycone', 'Silvestrol aglycone', '960365-65-5']	478.162768	0.8186299999999997	both	mcebio	pluskal_mce_1D2_F10_id
WLBUICQBNZXIDJ-UHFFFAOYSA-N	WLBUICQBNZXIDJ	NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1	NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1	LDN-27219	['LDN-27219', '312946-37-5', 'CHEMBL179945', '2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide', '2-((4-oxo-3,5-diphenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)acetohydrazide', '2-({4-oxo-3,5-diphenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)acetohydrazide', 'ChemDiv1_004471', 'SCHEMBL6037616', 'HMS599L05', 'BDBM50163957', 'NSC745843', 'STK838477', 'AKOS000673647', 'CS-3225', 'LDN-27219?', 'NSC-745843', 'NCGC00370696-05', 'HY-16693', 'F85050', 'EN300-6743236', 'SR-01000438687', 'SR-01000438687-1', 'Z56792612', '(4-Oxo-3,5-diphenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid hydrazide', '2-({4-OXO-3,5-DIPHENYLTHIENO[2,3-D]PYRIMIDIN-2-YL}SULFANYL)ACETOHYDRAZIDE', '2-(4-Oxo-3,5-diphenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-ylthio)acetohydrazide', '2-[(4-oxo-3,5-diphenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide', 'LDN 27219', '(4-Oxo-3,5-diphenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid', '2-[(3,4-Dihydro-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)thio]acetic acid hydrazide', 'LDN-27219', 'LDN-27219', '312946-37-5']	408.071468	2.989630000000002	positive	mcebio	pluskal_mce_1D2_F10_id
QTDYVSIBWGVBKU-UHFFFAOYSA-N	QTDYVSIBWGVBKU	CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1	CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1	iCRT3	['iCRT3', '901751-47-1', 'iCRT-3', '2-(((2-(4-Ethylphenyl)-5-methyloxazol-4-yl)methyl)thio)-N-phenethylacetamide', 'CHEMBL3589009', '2-({[2-(4-ETHYLPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}SULFANYL)-N-(2-PHENYLETHYL)ACETAMIDE', '2-[[[2-(4-ethylphenyl)-5-methyl-4-oxazolyl]methyl]thio]-N-(2-phenylethyl)acetamide', 'ChemDiv3_009799', 'iCRT3?', 'SCHEMBL12007212', 'HMS1500N09', 'BCP32691', 'BLB75147', 'EX-A2625', 'BDBM50094606', 'AKOS001501470', 'CCG-268593', 'IDI1_027709', 'NCGC00408921-01', 'AC-35700', 'BS-17818', 'HY-103705', 'CS-0033387', 'S8647', 'C77051', 'BRD-K35271190-001-01-9', 'Z3220577045', '2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide', 'FT-0775219', 'A16847', '2-({[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)-N-(2-phenylethyl)acetamide', 'iCRT3', 'iCRT3', '901751-47-1']	394.171499	4.205660000000004	positive	mcebio	pluskal_mce_1D2_F10_id
QLXULUNLCRKWRD-UHFFFAOYSA-N	QLXULUNLCRKWRD	O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1	O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1	2055397-28-7	"['2055397-28-7', 'WM-1119', ""2-Fluoro-N'-(3-fluoro-5-(pyridin-2-yl)benzoyl)benzenesulfonohydrazide"", ""3-fluoro-N'-(2-fluorobenzenesulfonyl)-5-(pyridin-2-yl)benzohydrazide"", 'WM 1119', 'CHEMBL4456585', 'Benzoic acid, 3-fluoro-5-(2-pyridinyl)-, 2-[(2-fluorophenyl)sulfonyl]hydrazide', ""3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide"", 'C18H13F2N3O3S', 'SCHEMBL20465565', 'DTXSID701137401', 'BCP29433', 'EX-A2632', 'BDBM50527355', 'MFCD31690337', 's8776', 'AKOS037515621', 'AC-35614', 'BS-15910', 'BW166843', 'WM-1119?', 'HY-102058', 'CS-0022884', 'MOZ-IN-1; WM 1119; WM1119', 'D80194', 'EN300-1719156', 'Z3178893549', ""3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-pyridin-2-ylbenzohydrazide"", 'WM1119', 'A16828', '2055397-28-7', 'WM-1119', '2055397-28-7']"	389.064569	2.10736	both	mcebio	pluskal_mce_1D2_F10_id
OZOGDCZJYVSUBR-UHFFFAOYSA-N	OZOGDCZJYVSUBR	FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1	FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1	ABX-464	['ABX-464', '1258453-75-6', 'obefazimod', 'ABX464', '8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine', 'SPL-464', '8-Chloro-N-(4-(trifluoromethoxy)phenyl)quinolin-2-amine', 'Obefazimod [USAN]', '26RU378B9V', 'ABX464(ABX-464;ABX 464)', '2-Quinolinamine, 8-chloro-N-(4-(trifluoromethoxy)phenyl)-', 'OZOGDCZJYVSUBR-UHFFFAOYSA-N', 'OBEFAZIMOD [INN]', 'Abx 464', 'UNII-26RU378B9V', 'SCHEMBL1705888', 'ABX 464 [WHO-DD]', 'CHEMBL4297344', 'GTPL11698', 'EX-A3322', 'WHO 12112', 'AKOS032946692', 'DB14828', 'MMV1581032', 'SB18690', 'AC-35811', 'BS-14770', 'HY-100870', 'CS-0020537', 'S0076', 'D84095', 'EN300-1723431', 'Q27896117', 'Z3041496912', 'A16912', 'ABX-464', 'ABX464', '1258453-75-6']	338.043375	3.878350000000002	both	mcebio	pluskal_mce_1D2_F10_id
HIJCSNHREFFOML-UHFFFAOYSA-N	HIJCSNHREFFOML	CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2	CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2	216691-95-1	['216691-95-1', 'BZ-423', 'BZ 423', '2H-1,4-benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-(4-hydroxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)-', 'BZ 48', 'M4Z88L5FCM', '7-Chloro-5-(4-hydroxyphenyl)-1-methyl-3-(2-naphthylmethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one', '7-Chloro-1,3-dihydro-5-(4-hydroxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)-2H-1,4-benzodiazepin-2-one', '7-Chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one', 'UNII-M4Z88L5FCM', 'CHEMBL113426', 'SCHEMBL1687457', 'DTXSID20944275', 'Bz 423; Bz423', 'BZ-48', 'BCP25995', 'AKOS030210956', 'CS-6823', 'NCGC00387818-01', 'HY-13108', 'MS-27931', 'Bz-423, >=98% (HPLC)', 'G15976', 'A901125', 'Q27283489', '2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-(4-hydroxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)- (9CI)', '498576-83-3', '7-Chloro-1-methyl-3-[(naphthalen-2-yl)methyl]-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one', '7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3-dihydro-2H-benzo[e][1,4]diazepin-2-one', 'BZ48', '216691-95-1', 'Bz 423', '216691-95-1']	440.129156	4.188330000000003	both	mcebio	pluskal_mce_1D2_F10_id
MKSPBYRGLCNGRC-OEMOKZHXSA-N	MKSPBYRGLCNGRC	CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	ATWLPPR Peptide	['ATWLPPR Peptide', 'CHEMBL1095672', 'Ala-Thr-Trp-Leu-Pro-Pro-Arg', 'ATWLPPR', 'HY-P1663', 'BDBM50317441', 'CS-0084563', 'ATWLPPR Peptide (TFA)', 'ATWLPPR Peptide TFA', 'HY-P1663A', 'MS-31782', 'CS-0084564', 'ATWLPPR Peptide', 'ATWLPPR Peptide (TFA)', None]	839.465373	-1.9392299999999985	both	mcebio	pluskal_mce_1D2_F10_id
PHMRUZIIERITEP-UHFFFAOYSA-N	PHMRUZIIERITEP	CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21	CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21	XEN907	"['XEN907', '912656-34-9', ""1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one"", 'XEN 907', 'XEN-907', 'CHEMBL1780061', 'PHMRUZIIERITEP-UHFFFAOYSA-N', 'CID 11998198', 'SCHEMBL280675', 'GTPL5732', 'BCP23954', 'XEN907 ; XEN-907', 'BDBM50344869', 'AKOS027461128', 'CS-5482', 'HY-19958', 'MS-25434', 'D87167', 'Q27089245', ""1'-pentyl-6H-spiro[benzofuro[6,5-d][1,3]dioxole-7,3'-indolin]-2'-one"", ""1'-pentylspiro[furo[2,3-f][1,3]benzodioxole-7,3'-indol]-2'(1'H)-one"", ""1''-pentyl-6H-spiro[benzofuro[6,5-d][1,3]dioxole-7,3''-indolin]-2''-one"", ""1-pentyl-6',10',12'-trioxaspiro[indole-3,4'-tricyclo[7.3.0.0(3),?]dodecane]-1',3'(7'),8'-trien-2-one"", 'X-105', ""1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one."", 'XEN907', 'XEN907', '912656-34-9']"	351.147058	1.7533399999999997	positive	mcebio	pluskal_mce_1D2_F10_id
RODUKNYOEVZQPR-UHFFFAOYSA-N	RODUKNYOEVZQPR	CC(N)=NCc1cccc(CN)c1	CC(N)=NCc1cccc(CN)c1	1400W	"['1400W', '180001-34-7', 'N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE', 'n-[3-(aminomethyl)benzyl]acetamidine', 'N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide', 'W 1400', 'M1VB8VP8OH', ""N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide"", 'N-(3-(aminomethyl)benzyl)acetimidamide', 'CHEMBL107251', 'CHEBI:90721', '1400W (dihydrochloride)', 'Ethanimidamide, N-[[3-(aminomethyl)phenyl]methyl]-', 'N-((3-(aminomethyl)phenyl)methyl)ethanimidamide', 'N-(3-Aminomethyl-benzyl)-acetamidine', 'CHEMBL544788', '14W', 'N-[[3-(Aminomethyl)phenyl]methyl]ethanimidamide', 'n-[[3-(aminomethyl)phenyl]methyl]-ethanimidamide', 'N-((3-(AMINOMETHYL)PHENYL)METHYL)-ETHANIMIDAMIDE', 'N-(3-(aminomethyl)benzyl)-acetamidine', 'n-[3-(aminomethyl)benzyl]ethanimidamide', 'ETHANIMIDAMIDE, N-((3-(AMINOMETHYL)PHENYL)METHYL)-', 'Bio1_001405', 'Tocris-1415', 'UNII-M1VB8VP8OH', 'Lopac-W-4262', 'SCHEMBL4467', 'Lopac0_001258', 'BSPBio_001591', 'KBioGR_000311', 'KBioSS_000311', '1400W2HCl', 'GTPL5102', 'BCBcMAP01_000134', 'KBio2_000311', 'KBio2_002879', 'KBio2_005447', 'KBio3_000621', 'KBio3_000622', 'Bio1_000427', 'Bio1_000916', 'Bio2_000311', 'Bio2_000791', 'DTXSID201290729', 'HMS1361P13', 'HMS1791P13', 'HMS1989P13', 'N-3-Aminomethyl-benzyl-acetamidine', 'BCP24904', 'N-(3-aminomethyl)benzylacetimidamide', '[N-(3-aminomethyl)benzylactamidine]', 'BDBM50065805', 'BDBM50226527', 'N-(3-(aminomethyl)benzyl)acetimidine', 'AKOS006277318', 'CCG-205332', 'DB02044', 'IDI1_034061', 'SMP2_000243', 'NCGC00016095-01', 'NCGC00016095-02', 'NCGC00016095-03', 'NCGC00016095-04', 'NCGC00016095-05', 'NCGC00016095-06', 'NCGC00025154-01', 'NCGC00025154-02', 'NCGC00025154-03', 'NCGC00025154-04', 'NCGC00025154-05', 'DA-09065', 'HY-18730', 'CS-0014211', 'NS00069446', 'W1400', '(1Z)-N-[3-(aminomethyl)benzyl]ethanimidamide', ""(E)-N'-{[3-(aminomethyl)phenyl]methyl}ethenimidamide"", 'BRD-K30237152-300-01-7', 'Q27070773', 'ETHANIMIDAMIDE,N-[[3-(AMINOMETHYL)PHENYL]METHYL]-', 'FT-0708248', '214358-33-5', '1400W', '1400W (Dihydrochloride)', '214358-33-5']"	177.126597	0.91298	positive	mcebio	pluskal_mce_1D2_F10_id
OOBPIWAAJBRELM-UHFFFAOYSA-N	OOBPIWAAJBRELM	Cc1c(C(=O)n2ccnc2)cco1	Cc1c(C(=O)n2ccnc2)cco1	1415238-77-5	['1415238-77-5', '5S rRNA modificator', '(1H-imidazol-1-yl)(2-methylfuran-3-yl)methanone', '2-Methyl-3-furoic acid imidazolide', 'imidazol-1-yl-(2-methylfuran-3-yl)methanone', 'FAI', '1-(2-methylfuran-3-carbonyl)-1H-imidazole', 'Methanone, 1H-imidazol-1-yl(2-methyl-3-furanyl)-', 'FAI (5S rRNA modificator)?', 'SCHEMBL15753199', 'DTXSID101348105', 'BCP09870', 'MFCD01795769', 'AKOS027338655', 'NCGC00390792-01', 'BS-21449', 'HY-18408', '1H-Imidazol-1-yl(2-methyl-3-furyl)methanone', '1-(2-METHYLFURAN-3-CARBONYL)IMIDAZOLE', 'FAI (5S rRNA modificator)', 'Furoyl Acylimidazole', '1415238-77-5', '5S rRNA modificator', '1415238-77-5']	176.058577	1.3636	missing	mcebio	pluskal_mce_1D2_F10_id
FMMWHPNWAFZXNH-UHFFFAOYSA-N	FMMWHPNWAFZXNH	c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34	c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34	benzo[a]pyrene	['benzo[a]pyrene', '50-32-8', '3,4-Benzopyrene', 'benzo[pqr]tetraphene', 'BENZO(A)PYRENE', '3,4-Benzpyrene', 'benzo[def]chrysene', 'Benzpyrene', '6,7-Benzopyrene', 'Benzopyrene', '3,4-BP', 'Benz[a]pyrene', '3,4-Benz[a]pyrene', '3,4-Benzopirene', '3,4-Benzpyren', 'B(a)P', 'Benz(a)pyrene', 'Benzo(d,e,f)chrysene', '3,4-Benz(a)pyrene', '3,4 Benzpyrene', '(B(a)P)', 'RCRA waste number U022', 'Benzo[d,e,f]chrysene', '3,4-Benzo(a)pyrene', 'B[a]p', 'NSC 21914', '3,4 Benzopyrene', 'Benzo(def)chrysene', '3,4-benzylpyrene', 'BP', 'CCRIS 76', 'CHEBI:29865', 'HSDB 2554', 'Benzo[A]-Pyrene', '3,4-Benzypyrene', 'EINECS 200-028-5', 'UNII-3417WMA06D', 'DTXSID2020139', 'AI3-50461', '3417WMA06D', 'NSC-21914', 'CHEMBL31184', 'DTXCID40139', 'NSC21914', 'benzo(pqr)tetraphene', 'MFCD00003602', 'BENZO(A)PYRENE-7 8-D2  98', 'BENZO(A)PYRENE (IARC)', 'BENZO(A)PYRENE [IARC]', '3,4-Benzpyren [German]', '3,4-Benzopirene [Italian]', 'Benzo[a]pyrene (BaP)', 'RCRA waste no. U022', 'Benzopireno', 'Benzo(a)pyrene radical cation', 'Benzo(a)pyrene, radical ion(1+)', 'Benzo(a)pyrene, radical ion(1-)', 'Benzo[d,f]chrysene', '6,7-Benzpyren', 'Benzo(a)pyrene, labeled with tritium', 'Benzo Pyrene[BAP]', 'Benzo(3,4)pyrene, radical ion(1+)', '42299-33-2', '6699-27-0', 'Spectrum_001871', 'Coal tar pitch volatiles: benzo(a)pyrene', 'SpecPlus_000953', 'Benzo[a]pyrene 1000 microg/mL in Acetone', 'Spectrum2_001081', 'Spectrum3_001695', 'Spectrum4_000609', 'Spectrum5_001824', '3 pound not4-Benzopyrene', 'Benzo[a]pyrene 10 microg/mL in Acetonitrile', 'Benzo[a]pyrene 100 microg/mL in Acetonitrile', 'Benzo[a]pyrene 100 microg/mL in Cyclohexane', 'Epitope ID:117721', 'BENZO(A)PYRENE [MI]', 'BSPBio_003250', 'KBioGR_001138', 'KBioSS_002390', 'MLS002695983', 'BIDD:ER0497', 'DivK1c_007049', 'SPBio_001122', '3,4-Benzopyrene (carcinogen)', 'BENZO(A)PYRENE [HSDB]', 'KBio1_001993', 'KBio2_002385', 'KBio2_004953', 'KBio2_007521', 'KBio3_002470', 'HMS3089C04', 'HMS3746C17', '52 - Low Level CIP2 contaminants', 'Benzo[a]pyrene, >=96% (HPLC)', 'Tox21_200710', '3,4-BENZPYRENE (CARCINOGEN)', 'BDBM50137506', 'CCG-39759', 'AKOS015907666', '1ST4305', 'AM61580', 'CS-7789', 'CAS-50-32-8', 'WLN: L D6 B6666 2AB TJ', 'NCGC00178185-01', 'NCGC00178185-02', 'NCGC00258264-01', '34505-58-3', 'NCI60_001824', 'SMR000393676', 'SY048151', '3,4-Benzopyrene (purified by sublimation)', 'DB-071166', 'HY-107377', 'B0085', 'NS00006321', 'C07535', 'A828066', 'A828067', 'Benzo[a]pyrene, vial of 1 g, analytical standard', 'Q306051', 'BRD-K09668667-001-02-0', 'Benzo[a]pyrene, certified reference material, TraceCERT(R)', 'Benzo[a]pyrene, analytical standard, for environmental analysis', 'W62', 'FT-0614185', 'benzo[a]pyrene', 'Benzo[a]pyrene', '50-32-8']	252.0939	4.023520000000002	missing	mcebio	pluskal_mce_1D2_F11_id
MZZJNOOADWVFPD-UHFFFAOYSA-N	MZZJNOOADWVFPD	CC(=O)Nc1cc(Oc2cc3c(cc2)c(C(=O)Nc2cc(C(F)(F)F)c(CN4CCN(C)CC4)cc2)ccc3)ncn1	CC(=O)Nc1cc(Oc2cc3c(cc2)c(C(=O)Nc2cc(C(F)(F)F)c(CN4CCN(C)CC4)cc2)ccc3)ncn1	BGG463	['BGG463', '890129-26-7', '6-((6-acetamidopyrimidin-4-yl)oxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-1-naphthamide', '6-[(6-acetamidopyrimidin-4-yl)oxy]-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}naphthalene-1-carboxamide', 'NVP-BGG463', 'SCHEMBL2434456', 'C30H29F3N6O3', 'MZZJNOOADWVFPD-UHFFFAOYSA-N', 'BDBM154577', 'BCP25389', 'EX-A2512', 'AKOS037515612', 'AC-36109', 'MS-30399', 'HY-100600', 'CS-0019751', 'G16190', 'K03859 (2)', 'BGG 463;BGG-463;NVP-BGG463;NVP BGG463;NVP BGG 463', '6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide', 'K 0859', 'K03859', 'BGG463', 'BGG463', '890129-26-7']	578.225323	3.120410000000001	both	mcebio	pluskal_mce_1D2_F11_id
PCSKKIUURRTAEM-UHFFFAOYSA-N	PCSKKIUURRTAEM	O=C(O)c1ccc(CO)o1	O=C(O)c1ccc(CO)o1	5-Hydroxymethyl-2-furancarboxylic acid	"['5-Hydroxymethyl-2-furancarboxylic acid', '6338-41-6', '5-(hydroxymethyl)furan-2-carboxylic acid', ""Sumiki's acid"", '5-Hydroxymethyl-furan-2-carboxylic acid', '5-Hydroxymethyl-2-furoic acid', '5-(Hydroxymethyl)-2-furoic acid', '2-Furancarboxylic acid, 5-(hydroxymethyl)-', '5-hydroxymethylfuran-2-carboxylic acid', '5-Hydroxymethyl-2-furoate', '2-Furoic acid, 5-(hydroxymethyl)-', '5-hydroxymethylfuroic acid', 'MFCD03274472', '5-Hydroxymethyl-2-furancarboxylicacid', '5-hydroxymethylfuranoic acid', 'DTXSID5033098', 'CHEBI:89118', 'JI63TD4992', 'NSC-40739', ""Sumikis' Acid"", 'NSC 40739', 'HMFCA', '5-hydroxymethylfuroate', '5-hydroxymethylfuranoate', 'BAS 00404252', 'Oprea1_060549', 'Oprea1_518608', 'SCHEMBL50822', '5-(hydroxymethyl)-2-Furoate', 'UNII-JI63TD4992', 'CHEMBL468037', 'DTXCID3013098', '5-Hydroxymethyl-2-furanoic acid', '5-Hydroxymethyl-2-furancarboxylate', '5-hydroxymethylfurancarboxylic acid', 'HMS1681G08', 'BCP25291', 'NSC40739', '5-Hydroxymethyl-furan-2-carboxylate', 'Tox21_201082', 'BBL015780', 'GEO-03105', 's6081', 'STK256640', 'AKOS000505137', '5-(hydroxymethyl)- 2-Furancarboxylate', 'CS-W005241', 'HY-W005241', 'SB38045', '5-hydroxymethyl-2-furan-carboxylic acid', 'NCGC00091546-01', 'NCGC00091546-02', 'NCGC00091546-03', 'NCGC00260669-01', 'AC-22968', 'AS-18462', 'SY062854', 'CAS-6338-41-6', 'DB-054467', 'AM20100567', 'H1750', 'NS00124295', 'EN300-91706', 'C20448', 'A834352', '5-hydroxymethyl-2-furancarboxylic acid, AldrichCPR', 'J-517613', 'Q27161297', 'Z385458092', 'InChI=1/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9', 'EC-000.1550', 'ALBB-004523', '65-I', 'BB 0256593', 'FT-0636101', '5-Hydroxymethyl-2-furancarboxylic acid', '5-Hydroxymethyl-2-furancarboxylic acid', '6338-41-6']"	142.026609	0.3606799999999999	missing	mcebio	pluskal_mce_1D2_F11_id
QVGFPTYGKPLXPK-OOBAEQHESA-N	QVGFPTYGKPLXPK	COc1c2c(=O)cc(C)oc2cc2c1CC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)O2	COc1c2c(=O)cc(C)oc2cc2c1C[C@@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2	5-O-Methylvisammioside	"['5-O-Methylvisammioside', '84272-85-5', '4-O-beta-d-gulcosyl-5-O-methylvisamminol', ""4'-O-b-D-Glucosyl-5-O-methylvisamminol"", '(S)-4-Methoxy-7-methyl-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one', '5-O-Methylvisamminol glucoside', 'CHEBI:228843', 'HY-N0442', 'MFCD10566635', 's5462', 'AKOS037514537', ""4'-o-D-Glucosyl-5-o-methylvisamminol"", 'CCG-269254', 'CS-3796', ""4'-o--D-Glucosyl-5-o-methylvisamminol"", '4-O-b-D-Glucosyl-5-O-methyllvisamminol', 'AC-34313', 'AS-64456', 'PD063631', ""4'-O-beta-D-Glucosyl 5-O-methylvisamminol"", 'Q-100851', '(2S)-4-METHOXY-7-METHYL-2-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PROPAN-2-YL)-2H,3H-FURO[3,2-G]CHROMEN-5-ONE', '(2S)-4-methoxy-7-methyl-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrouro[3,2-g]chromen-5-one', '4-O-beta-D-Glucosyl-5-O-methyllvisamminol', ""4'-O-β-D-Glucosyl-5-O-methylvisamminol"", '5-O-Methylvisammioside', '5-O-Methylvisammioside', '84272-85-5']"	452.168247	-0.5541499999999999	both	mcebio	pluskal_mce_1D2_F11_id
YHXHKYRQLYQUIH-UHFFFAOYSA-N	YHXHKYRQLYQUIH	O=C(O)C(O)c1ccc(O)cc1	O=C(O)C(O)c1ccc(O)cc1	4-HMA	"['4-HMA', '1198-84-1', '2-hydroxy-2-(4-hydroxyphenyl)acetic acid', '4-Hydroxyphenylglycolic acid', '4-Hydroxymandelic acid', 'p-Hydroxymandelic acid', 'DL-4-Hydroxymandelic acid', 'Hydroxy(4-hydroxyphenyl)acetic acid', 'Mandelic acid, p-hydroxy-', '4-Hydroxy-DL-mandelic acid', '(RS)-p-Hydroxymandelic acid', 'Benzeneacetic acid, alpha,4-dihydroxy-', 'DL-p-Hydroxymandelic acid', 'p-Hydroxyphenylglycolic acid', 'HV52GS53BA', '2-(4-Hydroxyphenyl)-2-hydroxyacetic acid', 'P-hydroxy mandelic acid monohydrate', 'DL-p-Hydroxyphenylglycolic acid', 'CHEBI:16388', 'alpha,4-Dihydroxybenzeneacetic acid', 'MFCD00004234', 'hydroxy(4-hydroxyphenyl)acetate', 'D-p-hydroxymandelate', 'D-4-hydroxymandelate', 'Dl-4-hydroxymandelicacid', 'p-Hydroxymandelate', 'p-hydroxy-Mandelate', 'EINECS 214-839-7', 'DL-p-Hydroxymandelate', 'DL-4-Hydroxymandelate', 'parahydroxymandelic acid', 'p-Hydroxyphenylglycolate', 'delta-p-hydroxymandelate', 'p-hydroxy-Mandelic acid', '4-Hydroxyphenylglycolate', '4-Hydroxy-DL-mandelate', '4-hydroxy-mandelic acid', 'Benzeneacetic acid, .alpha.,4-dihydroxy-', 'delta-4-hydroxymandelate', ""4'-Hydroxymandelic acid"", '(RS)-p-Hydroxymandelate', ""2-(4'-hydroxyphenyl)-2-hydroxyethanoic acid"", 'DL-p-Hydroxyphenylglycolate', 'H-D-ALA-PRO-OHHCL', 'UNII-HV52GS53BA', '(+-)-p-Hydroxymandelic acid', 'SCHEMBL352555', '(+-)-4-Hydroxymandelic acid', 'alpha,4-Dihydroxybenzeneacetate', 'racemic parahydroxymandelic acid', 'p-Hydroxymandelic acid (PHMA)', '(+/-)-4-hydroxymandelic acid', 'alpha,4-dihydroxy-Benzeneacetate', 'CHEMBL2087618', 'DTXSID70862596', 'alpha,4-dihydroxy-Benzeneacetic acid', 'Benzeneacetic acid, ?,4-dihydroxy-', 'EINECS 230-569-2', '.alpha.,4-Dihydroxybenzeneacetic acid', '2-(4-Hydroxyphenyl)-2-hydroxyacetate', 'AKOS009156762', 'DL-alpha,4-Dihydroxyphenylacetic Acid', '(+/-)-P-HYDROXYMANDELIC ACID', '(+/-)-alpha,4-dihydroxy-Benzeneacetate', '2-hydroxy-2-(4-hydroxyphenyl)aceticacid', '(+-)-alpha,4-Dihydroxybenzeneacetic acid', 'AC-19775', 'DS-18506', 'SY113769', 'HY-113027', '(+/-)-alpha,4-dihydroxy-Benzeneacetic acid', 'CS-0059383', 'H0660', 'NS00014743', '2-(4-hydroxyphenyl)-2-oxidanyl-ethanoic acid', 'D95528', 'EN300-204954', 'A804384', 'A837374', 'AE-562/40848536', '(+/-)-.ALPHA.,4-DIHYDROXYBENZENEACETIC ACID', 'Q10395570', 'FT-0618716', 'FT-0625408', '4-HMA', 'p-Hydroxymandelic acid', '1198-84-1']"	168.042259	-0.0069199999999999	negative	mcebio	pluskal_mce_1D2_F11_id
CUOKHACJLGPRHD-BXXZVTAOSA-N	CUOKHACJLGPRHD	O=C1OC(CO)C(O)C1O	O=C1O[C@H](CO)[C@@H](O)[C@H]1O	D-Ribono-1,4-lactone	['D-Ribono-1,4-lactone', 'Ribonolactone', '5336-08-3', 'D-Ribonolactone', 'D(+)-Ribonic acid gamma-lactone', '3327-63-7', 'Ribono-gamma-lactone', 'D-(+)-Ribonic acid gamma-lactone', 'D-(+)-Ribono-1,4-lactone', 'D-Ribopentono-1,4-lactone', 'D-Ribono-gamma-lactone', '(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one', '(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one', 'D-Ribonic acid-1,4-Lactone', 'gamma-Lactone of ribonic acid', 'CHEBI:74168', 'MFCD00063241', '64E63NC231', 'ribono-1,4-lactone', 'NSC 1031', 'NSC-1031', 'Ribonic acid, .gamma.-lactone, D-', 'delta-Ribonolactone', 'gamma-lactone-Ribonate', 'D-(+)-Ribonolactone', 'D-Ribono-1,4-lactone(D-(+)-Ribonic acid gamma-lactone)', 'D-Ribonolactone (VAN)', 'D-ribonic acid g-lactone', 'gamma-Lactone of ribonate', 'delta-Ribono-gamma-lactone', 'gamma-lactone-Ribonic acid', '(+)-RIBONOLACTONE', 'delta-Ribono-1,4-lactone', 'Ribonic acid-1,4-lactone', 'D-(+)-Ribonic-g-lactone', 'Ribonic acid, gamma-lactone', 'RIBONOLACTONE [INCI]', 'SCHEMBL625893', '(3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-one', 'delta-Ribopentono-1,4-lactone', 'CHEMBL607627', 'D-(+)-Ribonic acid g-Lactone', 'D-(+)-Ribonone-1.4-lactone', 'UNII-64E63NC231', 'CUOKHACJLGPRHD-BXXZVTAOSA-', 'Ribonic acid, gamma-lactone, D-', 'D-RIBOPENTONO-1,4-LACTON', 'delta-(+)-Ribonone-1.4-lactone', 'DTXSID201347750', 'delta-(+)-Ribonic acid g-Lactone', 'AMY24722', 'CS-M1132', 'D-(+)-RIBONIC ACID LACTONE', 'EINECS 226-256-5', 'D-(+)-Ribonic gamma-lactone, 97%', 'AKOS015955664', 'delta-(+)-Ribonic acid gamma-lactone', 'AC-15682', 'AS-46673', 'HY-76691', 'DB-222987', 'E10111', 'A851419', 'J-517584', 'W-200055', 'W-201380', 'Q27144478', '93B77B8F-39C4-4159-83A4-A05A3F85E8C5', 'D-(+)-Ribonic acid-gamma-lactone, puriss., >=99.0% (T)', '(3R,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)dihydro-2(3h)-furanone', 'Rel-(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one', '(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-dihydrofuran-2(3H)-one;D-Ribono-1,4-lactone', 'InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1', 'D-Ribono-1,4-lactone', 'D-Ribonolactone', '5336-08-3']	148.037173	-2.3741000000000008	negative	mcebio	pluskal_mce_1D2_F11_id
GZOSMCIZMLWJML-VJLLXTKPSA-N	GZOSMCIZMLWJML	CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cnccc3)=CCC12	C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12	Abiraterone	['Abiraterone', '154229-19-3', 'CB 7598', 'CB-7598', '(3beta)-17-(3-pyridinyl)-androsta-5,16-dien-3-ol', '17-(3-Pyridyl)androsta-5,16-dien-3beta-ol', 'Abiraterone (CB-7598)', 'CB7598', 'UNII-G819A456D0', 'CHEBI:68642', '(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'G819A456D0', 'NSC-741232', '(3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol', 'CHEMBL254328', 'Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3beta)-', 'DTXSID80879993', '17-(pyridin-3-yl)androsta-5,16-dien-3beta-ol', '154229-19-3 (Abiraterone)', 'MFCD00924100', 'NSC 741232', '17-(3-Pyridyl)androsta-5,16-dien-3.beta.-ol', '(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol', '(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol', 'ABIRATERONE (USP IMPURITY)', 'ABIRATERONE [USP IMPURITY]', '(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.', 'Abiraterone [INN:BAN]', 'abirateronum', 'Abiraterona', 'Abiraterone- Bio-X', 'Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3b)-', 'ABIRATERONE [MI]', 'ABIRATERONE [INN]', 'ABIRATERONE [VANDF]', 'CB 7630 [as acetate]', 'SCHEMBL61108', 'ABIRATERONE [WHO-DD]', 'MLS006010235', 'GTPL6745', 'BDBM25458', 'EX-A106', 'L02BX03', 'GZOSMCIZMLWJML-VJLLXTKPSA-N', 'DTXCID501021626', 'NSC749226', 's1123', 'AKOS005146525', 'AM84498', 'CS-0156', 'DB05812', 'ES-0045', 'NSC-749226', 'AC-25764', 'BA164060', 'HY-70013', 'SMR002530050', '17-(3-Pyridyl)androsta-5.16-dien-3beta-ol', 'A24884', 'EN300-311691', 'AB01274738-01', 'AB01274738_02', 'Q321431', 'SR-01000941584', '(3b)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol', 'J-519524', 'SR-01000941584-1', 'BRD-K50071428-001-01-7', 'BRD-K50071428-001-03-3', 'CB-7598;17-(3-Pyridyl)androsta-5,16-dien-3beta-ol', 'Z2301684603', '17-(PYRIDIN-3-YL)ANDROSTA-5,16-DIEN-3.BETA.-OL', 'ANDROSTA-5,16-DIEN-3-OL, 17-(3-PYRIDINYL)-(3beta)-', 'ANDROSTA-5,16-DIEN-3-OL, 17-(3-PYRIDINYL)-(3.BETA.)-', '(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol', 'Abiraterone; CB 7598; (3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol; 17-(3-Pyridinyl)-androsta-5,16-dien-3beta-ol', '(3-beta)-17-(3-Pyridinyl)-androsta-5,16-dien-3-ol', 'Abiraterone - CB-7598', 'Abiraterone', 'Abiraterone', '154229-19-3']	349.240565	5.343890000000005	positive	mcebio	pluskal_mce_1D2_F11_id
QCQQONWEDCOTBV-UHFFFAOYSA-N	QCQQONWEDCOTBV	Cc1c(-c2c(C(=O)O)nc(N3CCc4c(C3)c(C(=O)Nc3nc5ccccc5s3)ccc4)cc2)cnn1CC12CC3CC(CC(C3)C1)C2	Cc1c(-c2c(C(=O)O)nc(N3CCc4c(C3)c(C(=O)Nc3nc5ccccc5s3)ccc4)cc2)cnn1CC12CC3CC(CC(C3)C1)C2	A-1331852	['A-1331852', '1430844-80-6', '3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid', 'CHEMBL3793424', '3-(1-(((3r,5r,7r)-adamantan-1-yl)methyl)-5-methyl-1H-pyrazol-4-yl)-6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)picolinic acid', 'A1331852', 'A 1331852', '3-[1-(ADAMANTAN-1-YLMETHYL)-5-METHYLPYRAZOL-4-YL]-6-{8-[(1,3-BENZOTHIAZOL-2-YL)CARBAMOYL]-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL}PYRIDINE-2-CARBOXYLIC ACID', 'SCHEMBL14859048', 'SCHEMBL24034646', 'GTPL11102', 'BCP18310', 'EX-A1061', 'BDBM50162797', 'MFCD30532662', 'NSC797172', 's7801', 'AKOS030573295', 'CS-5565', 'NSC-797172', 'AC-36132', 'AS-82460', 'HY-19741', 'A900598', 'EN300-26927815', 'A-1331852?', ', 6-[8-[(2-Benzothiazolylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-[5-methyl-1-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-1H-pyrazol-4-yl]-2-pyridinecarboxylic acid', '3-(1-(adamantan-1-ylmethyl)-5-methyl-1H-pyrazol-4-yl)-6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)picolinic acid', '3-(1-(Adamantan-1-ylmethyl)-5-methyl-1H-pyrazol-4-yl)-6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)picolinicacid', '3-{1-[(adamantan-1-yl)methyl]-5-methyl-1H-pyrazol-4-yl}-6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}pyridine-2-carboxylic acid', 'A-1331852', 'A-1331852', '1430844-80-6']	658.27261	5.749610000000006	both	mcebio	pluskal_mce_1D2_F12_id
UNJFKXSSGBWRBZ-BJCIPQKHSA-N	UNJFKXSSGBWRBZ	Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1	Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1	ceftibuten	['ceftibuten', 'Ceftibuteno', '97519-39-6', 'Cedax', 'Ceftibutene', 'Ceftibutenum', 'cis-Ceftibutin', 'Sch 39720', 'Antibiotic 7432S', 'cis-ceftibuten', 'Cephalosporin 7432-S', 'Ceftibutin', 'Ceftibuten hydrate', 'Sch-39720', '7432-S', 'UNII-IW71N46B4Y', 'Ceftibuten-13C3', 'ACHN383', 'NSC-758925', 'ACHN-383', 'CHEBI:3510', 'IW71N46B4Y', 'DTXSID4045925', 'S 7432', '(+)-(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'Ceftibutene [INN-French]', 'Ceftibutenum [INN-Latin]', 'Ceftibuteno [INN-Spanish]', 'DTXCID2025925', '97519-39-6 (free)', 'NSC 758925', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-butenyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-', 'Ceftibutene (INN-French)', 'Ceftibutenum (INN-Latin)', 'CETB', 'Ceftibuteno (INN-Spanish)', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Ceprifran', 'Ceftem', 'Keimax', 'Ceftibuten [USAN:INN:BAN]', 'NCGC00095137-01', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl)amino)-3,4-didehydrocepham-4-carboxylic acid', '7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid', 'CEFTIBUTEN [MI]', 'CEFTIBUTEN [INN]', 'Ceftibuten (USAN/INN)', 'Spectrum5_001558', 'CEFTIBUTEN [USAN]', 'CEFTIBUTEN [VANDF]', 'CEFTIBUTIN [VANDF]', 'CEFTIBUTEN [WHO-DD]', 'CHEMBL1605', 'SCHEMBL37054', 'BSPBio_002733', 'SPECTRUM1505207', 'GTPL12029', 'J01DA39', 'HMS1922L17', 'HMS2093K18', 'HMS3715P10', 'Pharmakon1600-01505207', 'HY-B0698', 'Tox21_111446', 'BDBM50370586', 'CCG-39440', 'MFCD00864918', 'NSC758925', 'AKOS005146205', 'AKOS015854930', 'DB01415', '7-(2-(2-amino-4-thiazolyl)-4-carboxy-2-butenoylamino)-3-cephem-4-carboxylic acid', 'NCGC00178501-01', 'NCGC00178501-04', 'SBI-0206740.P001', 'CAS-97519-39-6', 'C3391', 'NS00001036', 'PF-06264006', 'C-2550', 'C08117', 'D00922', 'PF-07612577 component PF-06264006', 'AB01563048_01', 'Ceftibuten, Antibiotic for Culture Media Use Only', 'EN300-21702502', 'Q419521', 'SR-05000001989', 'SR-05000001989-1', '7-[2-(2-Amino-1,3-thiazol-4-yl)-4-carboxyisocrotonamide]-3-cephem-4-carboxylicacid', '(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid', '(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((2-(2-AMINO-4-THIAZOLYL)-4-CARBOXY-1-OXO-2-BUTENYL)AMINO)-8-OXO-, (6R-(6.ALPHA.,7.BETA.(Z)))-', 'CEFTIBUTEN DIHYDRATE', 'Isocef', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Ceftibuten, 95%', '118081-34-8', 'Ceftibuten (dihydrate)', 'ceftibuten.2H2O', '62F4443RWP', '(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate', '(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-5-hydroxy-5-oxopent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate', 'Seftem', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)', '7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water(1/2)', 'UNII-62F4443RWP', 'Seftem (TN)', 'Cedax (TN)', 'Ceftibuten hydrate (JP17)', 'SCHEMBL159144', 'CEFTIBUTEN HYDRATE [JAN]', 'CHEBI:34618', 'HY-B0698A', 'CEFTIBUTEN DIHYDRATE [MI]', 'CEFTIBUTEN DIHYDRATE [VANDF]', 'MFCD08141796', 's3623', 'CEFTIBUTEN DIHYDRATE [WHO-DD]', 'AKOS025149353', 'CCG-269195', 'CS-4518', 'CEFTIBUTEN DIHYDRATE [ORANGE BOOK]', 'D02121', 'A803878', 'Q27116185', '(+)-(6R,7R)-7-[2-(2-Amino-1,3-thiazol-4-yl)-4-carboxy-2-butenamide]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((2-(2-AMINO-4-THIAZOLYL)-4-CARBOXY-1-OXO-2-BUTENYL)AMINO)-8-OXO-, DIHYDRATE, (6R-(6.ALPHA.,7.BETA.(Z)))-', 'Sch-39720 dihydrate', 'ceftibuten', 'Ceftibuten (dihydrate)', '118081-34-8']	410.035476	-0.483519999999999	positive	mcebio	pluskal_mce_1D2_F12_id
QEZWDFXCTTZZRI-UHFFFAOYSA-N	QEZWDFXCTTZZRI	COCCN(C)c1ncc(NC(=O)c2c(C(F)(F)F)oc(-c3ccccc3)n2)cc1	COCCN(C)c1ncc(NC(=O)c2c(C(F)(F)F)oc(-c3ccccc3)n2)cc1	DGAT1-IN-3	['DGAT1-IN-3', '939375-07-2', 'CHEMBL1766813', 'RO-5006036', 'starbld0000885', 'DGAT1-IN-3?', 'SCHEMBL4968011', 'ro5006036', 'BDBM50341760', 'AT29315', 'HY-16434', 'MS-27374', 'CS-0006332', '2-phenyl-5-trifluoromethyl-oxazole-4-carboxylic acid {6-[(2-methoxy-ethyl)-methyl-amino]-pyridin-3-yl}-amide', '2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Acid{6-[(2-Methoxyethyl)methylamino]pyridin-3-yl}amide', 'N-[6-[2-methoxyethyl(methyl)amino]pyridin-3-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide', 'DGAT1-IN-3', 'DGAT1-IN-3', '939375-07-2']	420.140925	2.839640000000001	positive	mcebio	pluskal_mce_1D2_F12_id
HJGURBGBPIKRER-UHFFFAOYSA-N	HJGURBGBPIKRER	CC(C)=CCc1cc2c(cc1O)oc(-c1ccc(O)cc1)cc2=O	CC(C)=CCc1cc2c(cc1O)oc(-c1ccc(O)cc1)cc2=O	Licoflavone A	"['Licoflavone A', '61153-77-3', '3K78PYN58P', 'LICOFLAVANONE A', 'CHEMBL506929', '7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one', '4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-buten-1-yl)-', '7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one', '7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one', ""4',7-dihydroxy-6-prenylflavone"", 'UNII-3K78PYN58P', 'CHEBI:184981', 'HY-N4185', 'BDBM50325942', 'LMPK12110032', 'AKOS037515339', 'MS-24776', 'CS-0032378', 'F82178', '4H-1-Benzopyran-4-one,7-hydroxy-2-(4- hydroxyphenyl)-6-(3-methyl-2-butenyl)-', 'Licoflavone A', 'Licoflavone A', '61153-77-3']"	322.120509	3.4918200000000024	both	mcebio	pluskal_mce_1D2_F12_id
NWSIRTXVYBEURF-OAHLLOKOSA-N	NWSIRTXVYBEURF	O=C(O)C1(CCCCCCOc2ccc(Cl)cc2)CO1	O=C(O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1	124083-14-3	['124083-14-3', 'Etomoxir free acid', '5HH4PR8XLD', 'Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, (R)-', '(2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylic acid', '(2R)-2-(6-(4-Chlorophenoxy)hexyl)oxirane-2-carboxylic acid', '(R)-2-(6-(4-Chlorophenoxy)hexyl)oxirane-2-carboxylic acid', 'Oxiranecarboxylic acid, 2-(6-(4-chlorophenoxy)hexyl)-, (R)-', 'UNII-5HH4PR8XLD', 'SCHEMBL10436373', 'SB75312', 'Oxiranecarboxylic acid,2-[6-(4-chlorophenoxy)hexyl]-,(R)-', '828934-41-4', 'Etomoxir (sodium salt)', '(R)-(+)-Etomoxir sodium salt', 'Etomoxir sodium', 'Etomoxir sodium salt', '(+)-Etomoxir sodium salt', 'Etomoxir free acid sodium', 'Z6MN4UHR8S', 'Sodium (R)-2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate', 'R-(+)-Etomoxir free acid sodium', '828934-41-4 (sodium)', 'Sodium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate', '(2R)-2-[6-(4-chlorophenoxy)hexyl]-2-oxiranecarboxylic acid monosodium salt', '2-Oxiranecarboxylic acid, 2-(6-(4-chlorophenoxy)hexyl)-, sodium salt (1:1), (2R)-', 'Na salt', 'S-Etomxir', '(+)-Etomoxir', 'Etomoxir (+) Na', 'Etomoxir (Na salt)', '(R)-Etomoxir sodium', 'ANTI-EAPII', 'UNII-Z6MN4UHR8S', '(R)-Etomoxir sodium salt', 'DTXSID40720952', 'BCPP000398', 'HMS3865E03', '828934-43-6', 'BCP02517', '(2r)-2-(6-(4-chlorophenoxy)hexyl)oxiranecarboxylic acid sodium salt', 'HY-50202A', 'MFCD07787411', 's8244', 'AKOS024458210', 'BCP9000304', 'CCG-267713', 'CS-3271', 'FD10620', 'AS-56992', 'J-500930', 'Sodium(R)-2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate', 'sodium;(2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate', 'R(+)-2-[6-(4-Chlorophenoxy)hexyl]-oxirane-2-carboxylic acid sodium salt', '(R)-(+)-2-[6-(4-Chlorophenoxy)hexyl]-oxirane-2-carboxylic acid sodium salt', '(R)-(+)-Etomoxir (sodium salt)', '124083-14-3', 'Etomoxir (sodium salt)', '828934-41-4']	298.097187	3.060490000000001	missing	mcebio	pluskal_mce_1D2_F12_id
RZBCPMYJIARMGV-UHFFFAOYSA-N	RZBCPMYJIARMGV	COc1ncc(-c2cc3ncc(S(=O)(=O)NC4CC4)c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c3cc2)c(OC)n1	COc1ncc(-c2cc3ncc(S(=O)(=O)NC4CC4)c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c3cc2)c(OC)n1	GSK2837808A	['GSK2837808A', '1445879-21-9', 'GSK 2837808A', 'CHEMBL3335794', '3-[[3-[(cyclopropylamino)sulfonyl]-7-(2,4-dimethoxy-5-pyrimidinyl)-4-quinolinyl]amino]-5-(3,5-difluorophenoxy)-benzoic acid', '3-((3-(N-Cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl)amino)-5-(3,5-difluorophenoxy)benzoic acid', '3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid', '3-{[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}-5-(3,5-difluorophenoxy)benzoic acid', 'SCHEMBL15054502', 'BCP31884', 'EX-A4935', 'BDBM50103568', 'GSK-2837808A', 'GSK2837808A?', 's8590', 'AKOS024458530', 'CS-6944', 'NCGC00355875-03', 'NCGC00355875-05', '3-[[3-[(Cyclopropylamino)sulfonyl]-7-(2,4-dimethoxy-5-pyrimidinyl)-4-quinolinyl]amino]-5-(3,5-difluo', 'AC-36891', 'BG170579', 'BS-45601', 'HY-100681', 'F77319', 'GSK-2837808A; GSK 2837808A; GSK2837808; GSK-2837808; GSK 2837808', '3-(3-(N-Cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-ylamino)-5-(3,5-difluorophenoxy)benzoic acid', '3-[[3-[(Cyclopropylamino)sulfonyl]-7-(2,4-dimethoxy-5-pyrimidinyl)-4-quinolinyl]amino]-5-(3,5-difluorophenoxy)benzoic acid', 'GSK2837808A', 'GSK2837808A', '1445879-21-9']	649.144276	2.0799800000000004	both	mcebio	pluskal_mce_1D2_F12_id
YGACXVRLDHEXKY-LHPNLFKDSA-N	YGACXVRLDHEXKY	OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1	OC1CCC([C@H](O)C[C@H]2c3c(cccc3F)-c3cncn32)CC1	Navoximod	['Navoximod', '1402837-78-8', 'IDO-IN-7', 'Navoximod [USAN]', 'GDC-0919', 'NLG-919', '926SHL95NC', 'Navoximod (free base)', 'RO7077339-001', 'UNII-926SHL95NC', 'RG6078', 'RG-6078', 'RO7077339', 'RO-7077339', '4-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexan-1-ol', 'Trans-4-((1R)-2-((5S)-6-Fluoro-5H-imidazo(5,1-a)isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', '5H-Imidazo(5,1-a)isoindole-5-ethanol, 6-fluoro-alpha-(trans-4-hydroxycyclohexyl)-, (alphaR,5S)-', 'trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol', 'NLG-919 Navoximod', 'NAVOXIMOD [INN]', 'Navoximod (USAN/INN)', 'NAVOXIMOD [WHO-DD]', 'CHEMBL3989951', 'CHEMBL4530496', 'SCHEMBL13469854', 'SCHEMBL13469866', 'SCHEMBL15511408', 'BDBM370551', 'BDBM370555', 'EX-A4607', 'NLG-?919', 'NLG-?919GDC-0919', 'HY-18770B', 's8957', 'CS-5088', 'DB15439', 'US10233190, Example 1484', 'US10233190, Example 1488', 'AC-35763', 'MS-24663', 'D11255', 'F85292', 'Navoximod;GDC-0919;IDO-IN-7;NLG-1488', 'Q27271481', '(1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', '(1S,4s)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', '5H-IMIDAZO(5,1-A)ISOINDOLE-5-ETHANOL, 6-FLUORO-.ALPHA.-(TRANS-4-HYDROXYCYCLOHEXYL)-, (.ALPHA.R,5S)-', '1402836-58-1', 'NLG-919 analogue; GDC-0919 analogue', 'Navoximod', 'IDO-IN-7', '1402836-58-1']	316.158706	2.4593700000000007	missing	mcebio	pluskal_mce_1D2_F12_id
KHZOJCQBHJUJFY-UHFFFAOYSA-N	KHZOJCQBHJUJFY	Cc1nccc(-c2ccc(CC(=O)Nc3ccc(-c4cnccc4)cc3)cc2)c1	Cc1nccc(-c2ccc(CC(=O)Nc3ccc(-c4cnccc4)cc3)cc2)c1	Wnt-C59	['Wnt-C59', '1243243-89-1', '2-(4-(2-methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide', 'C25H21N3O', '2-[4-(2-Methyl-pyridin-4-yl)-phenyl]-N-(4-pyridin-3-yl-phenyl)-acetamide', 'Wnt-C59 (GMP)', 'Wnt-C59 (C59)', 'CHEMBL2139947', '2-[4-(2-methylpyridin-4-yl)phenyl]-N-(4-pyridin-3-ylphenyl)acetamide', 'MFCD22201167', 'Benzeneacetamide, 4-(2-methyl-4-pyridinyl)-N-[4-(3-pyridinyl)phenyl]-', '2-[4-(2-methylpyridin-4-yl)phenyl]-n-[4-(pyridin-3-yl)phenyl]acetamide', '2-[4-(2-Methyl-4-pyridyl)phenyl]-N-[4-(3-pyridyl)phenyl]acetamide', 'C59', 'WNTC59', 'MLS006011203', 'SCHEMBL1724609', 'GTPL12020', 'DTXSID60727009', 'EX-A289', 'HMS3652D18', 'BCP07008', '4-(2-Methyl-4-pyridinyl)-N-[4-(3-pyridinyl)phenyl]benzeneacetamide', 'BDBM50133864', 'CS2235', 'HB3155', 'HY-15659G', 's7037', 'AKOS024458516', 'CCG-268399', 'CS-1420', 'SB19435', 'NCGC00263085-01', 'AC-30233', 'AS-72497', 'DA-28367', 'HY-15659', 'SMR004702972', 'CS-0636395', 'SW220173-1', 'J-690095', '4-(2-Methyl-4-pyridinyl)-N-[4-(3-py ridinyl)phenyl]benzeneacetamide', '4-(2-Methyl-4-pyridinyl)-N-[4-(3-pyridinyl)phenyl]-benzeneacetamide', 'FT-0700434', 'Wnt-C59', 'Wnt-C59', '1243243-89-1']	379.168462	4.050150000000003	both	mcebio	pluskal_mce_1D2_F12_id
VSMUYYFJVFSVCA-NWDGAFQWSA-N	VSMUYYFJVFSVCA	O=C(O)C1CCCCC1C(=O)Nc1cc(Cl)cc(Cl)c1	O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O	(1R,2S)-VU0155041	['(1R,2S)-VU0155041', '1263273-14-8', 'VU 0155041', '(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid', '1093757-42-6', 'CHEMBL578988', 'UV-0155041', 'VU-0155041', 'cis-2-[[(3,5-Dichlorophenyl)amino]carbonyl]cyclohexanecarboxylic acid', 'rel-(1R,2S)-2-((3,5-Dichlorophenyl)carbamoyl)cyclohexane-1-carboxylic acid', 'GTPL3323', '(1R,2S)-2-((3,5-Dichlorophenyl)carbamoyl)cyclohexane-1-carboxylic acid', 'cis-2-(3,5-dichlorophenylcarbamoyl)cyclohexanecarboxylic acid', 'SCHEMBL359675', 'BDBM50301219', 'HY-14417A', 'STK413206', 'AKOS022168168', 'CS-6849', 'MS-24648', 'VU0155041?', 'G14283', 'VU0155041, >=98% (HPLC)', 'Q27089175', '(+/-)-cis-2-(3,5-Dicholorphenylcarbamoyl)cyclohexanecarboxylic acid', '(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexanecarboxylic acid', 'cis-2-[[(3,5-dichlorophenyl)amino]carbonyl]cyclohexane carboxylic acid', '( inverted exclamation markA)-cis-2-(3,5-Dichlorophenylcarbamoy)cyclohexanecarboxylic Acid', 'VU0155041', 'UV0155041', 'MFCD03544581', '(1R,2S)-VU0155041', '(1R,2S)-VU0155041', '1263273-14-8']	315.042899	3.4422900000000016	negative	mcebio	pluskal_mce_1D2_F12_id
JGRPKOGHYBAVMW-UHFFFAOYSA-N	JGRPKOGHYBAVMW	O=C(O)c1c2cccnc2c(O)cc1	O=C(O)c1c2cccnc2c(O)cc1	5852-78-8	['5852-78-8', 'IOX1', '8-Hydroxyquinoline-5-Carboxylic Acid', '8-Hydroxy-5-quinolinecarboxylic acid', '5-Carboxy-8-hydroxyquinoline', 'IOX 1', 'IOX-1', 'JM015YQC1C', 'CHEMBL1230640', 'IOX1 compound', '8XQ', '5-carboxy-8HQ', '5-Quinolinecarboxylic acid, 8-hydroxy-', 'UNII-JM015YQC1C', '4bio', '4jht', '4ie4', 'MLS002729056', 'GTPL8230', 'SCHEMBL6068195', 'CHEBI:93239', 'DTXSID20207236', 'JGRPKOGHYBAVMW-UHFFFAOYSA-N', 'HMS3653E21', 'BCP16996', '8-Hydroxyquinoline-5-CarboxylicAcid', 'BDBM50396018', 'MFCD18417145', 's7234', 'IOX1, >=97% (HPLC)', 'AKOS016371793', 'CCG-266489', 'CCG-266491', 'CS-3370', 'SB12855', 'NCGC00183784-01', 'NCGC00183784-02', 'NCGC00183784-03', 'NCGC00183784-04', 'HY-12304', 'PS-11320', 'SMR001600570', 'SW218200-2', 'EN300-225632', 'A915139', 'Q27078085', 'Z1255461048', 'A14277', '5852-78-8', 'IOX1', '5852-78-8']	189.042593	0.6930599999999998	positive	mcebio	pluskal_mce_1D2_F12_id
NUCXNEKIESREQY-UHFFFAOYSA-N	NUCXNEKIESREQY	CNC(=O)c1[n+]([O-])ccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1[n+]([O-])ccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	835621-11-9	['835621-11-9', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-2-(methylcarbamoyl)pyridine 1-oxide', 'Regorafenib (Pyridine)-N-oxide', 'Regorafenib metabolite M2', 'A56AQ8HGJ9', 'UNII-A56AQ8HGJ9', 'BAY-757495', 'Regoraf |nib N-oxyde (M2)', '2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-3-fluorophenoxy)-N-methyl-, 1-oxide', '4-(4-((4-Chloro-3-(trifluoromethyl)phenyl)carbamoylamino)-3-fluoro-phenoxy)-N-methyl-1-oxido-pyridin-1-ium-2-carboxamide', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide', 'NUCXNEKIESREQY-UHFFFAOYSA-N', 'Regorafenib N-oxide', 'Regorafenib N-Oxide(M2)', 'SCHEMBL15114776', 'CS-M2818', 'HY-I0678', 'AS-83293', 'DB-241388', 'A899994', '2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, 1-oxide', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-2-(methylcarbamoyl)pyridin-1-ium-1-olate', 'Regorafenib N-oxide (M2 Metabolite)', 'Regorafénib N-oxyde (M2)', '835621-11-9', 'Regorafénib N-oxyde (M2)', '835621-11-9']	498.071796	3.1317400000000006	both	mcebio	pluskal_mce_1D2_F13_id
UMCMPZBLKLEWAF-BCTGSCMUSA-O	UMCMPZBLKLEWAF	CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	75621-03-3	['75621-03-3', 'SCHEMBL14414743', 'CHEBI:190983', 's6997', '3-[3-(3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholan-24-ylamino)propyldimethylaminio]-1-propanesulfonic acid', 'dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium', '3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate', '{3-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]propyl}dimethyl(3-sulfopropyl)azanium', 'dimethyl-(3-sulopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium', 'CHAPS', '3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate', '3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE', 'CHEBI:1418', 'QBP25342AG', '3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate', '3-((3-Cholamidopropyl)dimethylammonio)-1-propanesulfonate', '1-Propanaminium, N,N-dimethyl-3-sulfo-N-(3-(((3alpha,5beta,7alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)propyl)-,hydroxide, inner salt', '3-(3-Cholamidopropyl)dimethylammonio-1-propanesulfonate', 'C32H58N2O7S', '3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate hydrate', '3-((3-cholamidopropyl)dimethylammonio)-1-propanesulphonate', '3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulphonate', 'UNII-QBP25342AG', 'CHAPS [MI]', '3-[(3-cholamidopropyl)-dimethylammonio]-1-propanesulfonate', 'SCHEMBL116864', 'CHEMBL450950', 'DTXSID70997059', '3-(dimethyl(3-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propyl)ammonio)propane-1-sulfonate', 'HB5072', 'MFCD00012116', 'CS-0926', '3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]ammonio]propane-1-sulfonate', 'Cholic acid sulfobetaine1-propanaminium, N,N-dimethyl-3-sulfo-N-(3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)propyl)-, hydroxide, inner salt', 'DS-14351', 'HY-15435', 'A865651', 'J-018379', 'Q2423649', '3-(3-cholamidopropyl)dimethylammoniumpropane sulfonate', '3-[(3-Chloromidopropyl)dimethylammonio]-1-propanesulfonate', '3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate', '3-[(3-cholamidopropyl)dimethylammonium]-1-propansulfonate', '3-[(3-cholamidopropyl)-dimethylammonio]-1-propane-sulfonate', '3-[(3-cholamidopropyl)dimethyl-ammonio]-1-propane sulfonate', '1-PROPANAMINIUM, N,N-DIMETHYL-N-(3-SULFOPROPYL)-3-(((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, INNER SALT', '1-Propanaminium, N,N-dimethyl-N-(3-sulfopropyl)-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, hydroxide, inner salt', '1-Propanaminium,N,N-dimethyl-N-(3-sulfopropyl)-3-[[(3a,5b,7a,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, inner salt', '3-((3-((4R)-4-((10S,13R,17R)-10,13-Dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propyl)dimethylammonio)propane-1-sulfonate', '3-(Dimethyl{3-[(3,7,12,24-tetrahydroxycholan-24-ylidene)amino]propyl}azaniumyl)propane-1-sulfonate', '75621-03-3', 'CHAPS', '75621-03-3']	615.40375	3.224700000000003	positive	mcebio	pluskal_mce_1D2_F13_id
NXTDJHZGHOFSQG-UHFFFAOYSA-N	NXTDJHZGHOFSQG	O=C(O)c1cc(Oc2ccccc2)ccc1	O=C(O)c1cc(Oc2ccccc2)ccc1	3-Phenoxybenzoic acid	['3-Phenoxybenzoic acid', '3739-38-6', 'm-Phenoxybenzoic acid', 'Benzoic acid, 3-phenoxy-', '3-PBA', 'BENZOIC ACID, m-PHENOXY-', 'M-PHENOXYBENZOIC ACID FOR CIS-ISOMER', '3-Phenoxy-benzoic acid', 'MFCD00002498', 'CHEMBL663', 'DTXSID1038321', 'CHEBI:72631', '69DC2655VH', '3-(Phenoxy-13C6)benzoic Acid', '3-Carboxydiphenyl ether', 'EINECS 223-121-2', 'm-(phenyloxy)benzoic acid', 'BRN 2105574', 'UNII-69DC2655VH', 'pyrethroid TP', 'VJJ', 'm-carboxydiphenyl ether', 'm-phenoxy benzoic acid', '3-phenoxy benzoic acid', 'meta-phenoxybenzoic acid', 'Enamine_000396', '3-PBAc', '3-PhOC6H4COOH', '3-PhOC6H4CO2H', 'Cambridge id 5155939', 'Oprea1_360977', 'CBDivE_003261', '3-Phenoxybenzoic acid, 98%', 'SCHEMBL128732', 'DTXCID9018321', 'PHENOXYBENZOIC ACID, 3-', 'diphenyl ether 3-carboxylic acid', 'HMS1395B22', 'AMY28526', 'Tox21_300610', 'BBL104374', 'BDBM50060998', 's3597', 'STL262700', 'AKOS001026974', 'CS-W014941', 'HY-W014225', 'NCGC00248105-01', 'NCGC00254257-01', 'AC-10910', 'BP-11457', 'SY045836', 'TS-03060', 'CAS-3739-38-6', 'DB-049102', 'NS00000279', 'P1253', 'EN300-16783', 'F14689', 'AE-641/02381052', 'SR-01000197248', 'SR-01000197248-1', 'W-106541', 'Q26840945', 'Z56777879', '3-Phenoxybenzoic acid, PESTANAL(R), analytical standard', 'InChI=1/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15', '1793055-05-6', '3-Phenoxybenzoicacid', 'FT-0616313', '4,4-Dihydroxybenzophenone/4,4-Dihydroxybenzophenone', '3-Phenoxybenzoic acid', '3-Phenoxybenzoic acid', '3739-38-6']	214.062994	2.19757	missing	mcebio	pluskal_mce_1D2_F13_id
OTSBKHHWSQYEHK-UHFFFAOYSA-N	OTSBKHHWSQYEHK	Cn1c(=O)c2c([nH]c(=O)[nH]2)n(C)c1=O	Cn1c(=O)c2c([nH]c(=O)[nH]2)n(C)c1=O	1,3-Dimethyluric acid	['1,3-Dimethyluric acid', '944-73-0', 'Oxytheophylline', '1,3-diMethyl-1H-purine-2,6,8(3H,7H,9H)-trione', 'Ba 2751', '1,3-Dimethylurate', '1,3-dimethyl-7,9-dihydropurine-2,6,8-trione', 'Uric acid, 1,3-dimethyl-', '7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione', '1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-', 'MLS002695335', 'C222JTI9I3', '1173019-16-3', 'CHEBI:68447', '1,3-Dimethyl-7,9-dihydro-3H-purine-2,6,8-trione', 'MFCD00009740', 'NSC-95854', '1,3-Dimethyluric Acid-13C4,15N3', '1,3-Dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione', '1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione', 'EINECS 213-410-1', 'NSC 95854', 'BRN 0193698', 'UNII-C222JTI9I3', 'Uric acid, 1,3-dimethyl- (VAN)', '1,3-Dimethyl-2,6,8-trihydroxypurine', 'Uric acid,3-dimethyl-', 'CHEMBL795', 'NCIOpen2_001690', 'Oprea1_454522', '1,3-DIMETHYLURICACID', '4-26-00-02622 (Beilstein Handbook Reference)', 'SCHEMBL438597', '1,3-DMUA', '1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,3-dimethyl-', 'DTXSID50241466', 'AMY36787', 'NSC95854', 'AKOS000296800', 'AKOS015913314', '1ST2625', 'BA-2751', 'CS-W015709', 'HY-W014993', 'NCGC00246904-01', 'AS-57517', 'DIMETHYL URIC ACID [USP IMPURITY]', 'PD099473', 'SMR001561241', 'DB-079903', 'NS00014637', 'THEOPHYLLINE IMPURITY E [EP IMPURITY]', 'N12593', 'A859408', 'W-204108', 'Q27136946', 'THEOPHYLLINE MONOHYDRATE IMPURITY E [EP IMPURITY]', '1H-Purine-2,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-', '1,3-Dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione #', 'Theophylline Impurity 3', 'FT-0712725', '1,3-Dimethyluric acid', '1,3-Dimethyluric acid', '944-73-0']	196.05964	0.5248499999999998	both	mcebio	pluskal_mce_1D2_F13_id
AVZCPICCWKMZDT-UHFFFAOYSA-N	AVZCPICCWKMZDT	O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1	O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1	GSK-J1	['GSK-J1', '1373422-53-7', 'GSK J1', 'GSKJ1', '3-[[2-Pyridin-2-Yl-6-(1,2,4,5-Tetrahydro-3-Benzazepin-3-Yl)pyrimidin-4-Yl]amino]propanoic Acid', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanine', '3-((2-(Pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propanoic acid', '3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoic acid', 'C22H23N5O2', 'GSKJ1; GSK-J1', 'GSK-J1?', 'MLS006010249', 'GTPL7027', 'CHEMBL3188597', 'Histone demethylase inhibitor J1', 'SCHEMBL10157115', 'BDBM60875', 'EX-A571', 'CHEBI:131152', 'DTXSID101025614', 'BCP08262', 'EX-A1744', 'HB1405', 'MFCD22683851', 's7581', 'AKOS024458240', 'CCG-268518', 'CS-3322', 'GSK-J1, >=98% (HPLC)', 'SB19353', 'NCGC00347943-01', 'NCGC00347943-09', '3-((6-(4,5-Dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid', 'AC-36042', 'AS-16773', 'HY-15648', 'SMR004701325', 'EN300-126471', 'A900433', 'A920905', 'J-007002', 'Q27077924', '3-(6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-ylamino)propanoic acid', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetra hydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanin e', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4- pyrimidinyl]-beta-alanine', 'N-[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]-beta-alanine', 'FT-0700180', 'N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-?-alanine', 'GSK-J1', 'GSK-J1', '1373422-53-7']	389.185175	1.77974	both	mcebio	pluskal_mce_1D2_F13_id
AAOLIMLEFKWKOY-IXMSMLDRSA-N	AAOLIMLEFKWKOY	CCOC(=O)c1ccc(NC(=O)OC2C(CO)OC(OC)C(OC(=O)Nc3cc4c(cc3)OCO4)C2OC(=O)Nc2cc3c(cc2)OCO3)cc1	CCOC(=O)c1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3cc4c(cc3)OCO4)[C@@H](OC(=O)Nc3cc4c(cc3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1	BRD7552	['BRD7552', '1137359-47-7', 'BRD-7552', 'alpha-D-Glucopyranoside, methyl, 2,3-bis(N-1,3-benzodioxol-5-ylcarbamate) 4-[N-[4-(ethoxycarbonyl)phenyl]carbamate]', 'Methyl [2,3-O-bis(Benzo[1,3]dioxol-5-yl-carbamoyl)]-4-O-(4-ethoxycarbonyl-phenylcarbamoyl)-alpha-D-glucopyranoside', 'ethyl 4-[({[(2R,3R,4S,5R,6S)-4,5-bis({[(2H-1,3-benzodioxol-5-yl)carbamoyl]oxy})-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}carbonyl)amino]benzoate', 'PK04Pur_000261', 'BRD7552?', 'EX-A2283', 'AKOS024458540', 'CCG-270395', 'CS-5345', 'NCGC00170412-01', 'HY-19694', 'BRD7552, >=98% (HPLC)', 'S7363', 'PK04_094072', 'A894325', 'BRD-K72827552-001-02-2', '1040E1_000045', 'Ethyl 4-(((((2R,3R,4S,5R,6S)-4,5-bis((benzo[d][1,3]dioxol-5-ylcarbamoyl)oxy)-2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3-yl)oxy)carbonyl)amino)benzoate', 'ethyl 4-[[(2R,3R,4S,5R,6S)-4,5-bis(1,3-benzodioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxycarbonylamino]benzoate', 'BRD 7552', 'A14957', 'Methyl [2,3-O-bis(Benzo[1,3]dioxol-5-yl-carbamoyl)]-4-O-(4-ethoxycarbonyl-phenylcarbamoyl)-?-D-glucopyranoside', 'BRD7552', 'BRD7552', '1137359-47-7']	711.191167	0.7898200000000015	positive	mcebio	pluskal_mce_1D2_F13_id
MGLWZSOBALDPEK-UHFFFAOYSA-N	MGLWZSOBALDPEK	CCNc1nc(NCC)nc(SC)n1	CCNc1nc(NCC)nc(SC)n1	Simetryn	"['Simetryn', '1014-70-6', 'GY-Bon', 'Symetryne', 'SIMETRYNE', 'Cymetrin', '2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine', ""1,3,5-Triazine-2,4-diamine, N,N'-diethyl-6-(methylthio)-"", '2,4-Bis(ethylamino)-6-(methylthio)-s-triazine', ""N,N'-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine"", '2-Methylthio-4,6-bis(ethylamino)-s-triazine', '2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine', 'NSC 163051', 'G 32911', 's-Triazine, 2,4-bis(ethylamino)-6-(methylthio)-', '2,4-Bis(ethylamino)-6-methylmercapto-s-triazine', '2-Methylmercapto-4,6-bis(ethylamino)-s-triazine', '2-Methylthio-4,6-bis(monoethylamino)-2-triazine', '2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine', '2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine', '4,6-Bis(ethylamino)-2-methylthio-1,3,5-triazine', 'DTXSID8037596', 'CHEBI:34976', 'NSC-163051', 'Simetryn 100 microg/mL in Cyclohexane', 'n2,n4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine', '2-(Methylthio)-4,6-bis(ethylamino)-s-triazine', '2,4-Bis(ethylamino)-6-(methylmercapto)-s-triazine', '2-(Methylmercapto)-4,6-bis(ethylamino)-s-triazine', '036180247V', 'Caswell No. 094B', ""N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine"", 'Simetryn [BSI:ISO]', 'N(2),N(4)-diethyl-6-methylthio-1,3,5-triazine-2,4-diamine', 'Simetryne [ISO-French]', 'MFCD00078720', 'Simetryn [ISO]', 'EINECS 213-801-7', 'EPA Pesticide Chemical Code 294300', 'BRN 0011728', 'AI3-60361', 'N2,N4-Diethyl-6-methylthio-1,3,5-triazine-2,4-diamine', 'UNII-036180247V', '4,3,5-triazine', 'SIMETRYN [MI]', 'G-32911', 'Oprea1_733762', 'SCHEMBL67522', '0-26-00-00271 (Beilstein Handbook Reference)', 'BIDD:ER0259', 'CHEMBL1888800', 'DTXCID6017596', 'SCHEMBL23045218', 'BAA01470', 'HY-B1853', 'Tox21_300702', 'NSC163051', 'AKOS015964910', 'CS-5262', 'NCGC00163921-01', 'NCGC00163921-02', 'NCGC00254610-01', 'WLN: T6N CN ENJ BS1 DM2 FM2', 'BS-42475', 'CAS-1014-70-6', 'NS00010880', 'Simetryn, PESTANAL(R), analytical standard', '2,4-Bis(ethylamino)-6-methylthio-s-triazine', 'A11824', 's-Triazine,4-bis(ethylamino)-6-(methylthio)-', '2-methylthio-4,6-bis-ethylamino-1,3,5-triazine', '2-methylthio-4,6-bis-ethylamino-1,3,5,-triazine', 'J-000402', '4,6-Bis(ethylamino)-2-(methylthio)-1,3,5-triazine', 'Q27116345', ""1,5-Triazine-2,4-diamine, N,N'-diethyl-6-(methylthio)-"", 'N(SUP 2),N(SUP 4)-DIETHYL-6-METHYLTHIO-1,3,5-TRIAZINE-2,4-DIAMINE', 'FT-0603538', 'Simetryn', 'Simetryn', '1014-70-6']"	213.104816	0.5878699999999999	positive	mcebio	pluskal_mce_1D2_F13_id
SYEOWUNSTUDKGM-UHFFFAOYSA-N	SYEOWUNSTUDKGM	CC(CCC(=O)O)CC(=O)O	CC(CCC(=O)O)CC(=O)O	3-METHYLADIPIC ACID	['3-METHYLADIPIC ACID', '3058-01-3', '3-METHYLHEXANEDIOIC ACID', 'Hexanedioic acid, 3-methyl-', '3-methyl-hexanedioic acid', '(+)-3-Methyladipic acid', 'Hexanedioic acid,3-methyl-', '3-methyl-adipic acid', 'beta-Methyl-adipic acid', 'MFCD00002804', '61898-58-6', '623-82-5', '81177-02-8', '3-methyl adipic acid', '3-Methyladipic acid, 99%', 'SCHEMBL20804', '3-METHYLHEXANEDIOICACID', 'CHEBI:68503', 'AMY2449', 'DTXSID40863090', 'NSC22069', '(+)-3-METHYLHEXANEDIOICACID', 'EINECS 210-816-0', 'EINECS 221-293-3', 'GEO-01740', 'LMFA01170095', 'NSC 22069', 'NSC-22069', 's6169', 'AKOS000119442', 'AKOS017343089', 'SB46018', 'PD101961', 'SY049068', 'DB-086691', 'HY-113277', 'CS-0059490', 'M0719', 'NS00014727', 'EN300-20312', 'D91380', 'W-200050', 'Q27136984', 'Z104477714', 'InChI=1/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11', 'FT-0616118', 'FT-0772720', '3-METHYLADIPIC ACID', '3-Methyladipic acid', '3058-01-3']	160.073559	0.962	negative	mcebio	pluskal_mce_1D2_F13_id
DOBNVUFHFMVMDB-BEFAXECRSA-N	DOBNVUFHFMVMDB	CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O	C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O	Sacubitrilat	"['Sacubitrilat', '149709-44-4', 'LBQ-657', 'LBQ657', ""(2R,4S)-5-([1,1'-Biphenyl]-4-yl)-4-(3-carboxypropanamido)-2-methylpentanoic acid"", 'Desethyl Sacubitril', 'SPI5PBF81S', 'CHEMBL417007', '(2R,4S)-5-(Biphenyl-4-yl)-4-((3-carboxypropionyl)amino)-2-methylpentanoic acid', ""[1,1'-Biphenyl]-4-pentanoic acid, gamma-[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, (alphaR,gammaS)-"", 'UNII-SPI5PBF81S', ""(2R,4S)-5-{[1,1'-biphenyl]-4-yl}-4-(3-carboxypropanamido)-2-methylpentanoic acid"", 'LBQ 657', 'SACUBITRILAT [MI]', 'Sacubitrilat (LBQ657)', 'SACUBITRILAT [INN]', 'LBQ-657(Sacubitrilat)?', 'SACUBITRILAT [WHO-DD]', 'SCHEMBL391633', 'GTPL7858', 'DTXSID10164369', 'DOBNVUFHFMVMDB-BEFAXECRSA-N', 'ZFA70944', 'BDBM50034842', 's3388', 'AKOS027430337', 'CS-6593', 'DB14127', '(2R,4S)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic Acid', 'DS-18950', 'HY-17620', 'LBQ657, >=97% (HPLC)', 'NS00068594', 'C72846', 'Q27088681', '(2R,4S)-4-[(4-hydroxy-4-oxobutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid', ""(2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-[(3-carboxypropanoyl)amino]-2-methylpentanoic acid"", '(2R,4S)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid', '(2R,4S)-5-Biphenyl-4-yl-4-(3-carboxypropionylamino)-2-methyl-pentanoic acid', '6LD', 'LBQ-657LBQ-657', ""(alphaR,gammaS)-alpha-Methyl-gamma-[(3-carboxypropionyl)amino]-1,1'-biphenyl-4-pentanoic acid"", 'Sacubitrilat', 'Sacubitrilat', '149709-44-4']"	383.173273	2.9217699999999995	both	mcebio	pluskal_mce_1D2_F13_id
PYGXAGIECVVIOZ-UHFFFAOYSA-N	PYGXAGIECVVIOZ	CCCCOC(=O)CCCCCCCCC(=O)OCCCC	CCCCOC(=O)CCCCCCCCC(=O)OCCCC	DIBUTYL SEBACATE	['DIBUTYL SEBACATE', 'Dibutyl decanedioate', '109-43-3', 'Butyl sebacate', 'Decanedioic acid, dibutyl ester', 'Di-n-butyl sebacate', 'Kodaflex DBS', 'Dibutyl sebacinate', 'Staflex DBS', 'Monoplex DBS', 'Bis(n-butyl) sebacate', 'Sebacic acid, dibutyl ester', 'Di-n-butylsebacate', 'Bis(n-butyl)sebacate', '1,10-dibutyl decanedioate', 'FEMA No. 2373', 'Dibutyl 1,8-octanedicarboxylate', 'Sebacic acid dibutyl ester', 'Dibutylester kyseliny sebakove', 'Di(n-butyl) sebacate', 'PX 404', 'n-Butyl sebacate', 'Plasthall DBS', 'Uniflex DBS', 'NSC 3893', 'Reomol DBS', 'Decanedioic Acid Dibutyl Ester', 'Dibutyl sebacate (NF)', 'Dibutyl sebacate [NF]', 'NSC-3893', '4W5IH7FLNY', 'Decanedioic acid, 1,10-dibutyl ester', 'DTXSID1041847', 'MFCD00027218', 'PX-404', 'DTXCID9021847', 'CAS-109-43-3', 'Di-n-butyl-sebacate', 'HSDB 309', 'EINECS 203-672-5', 'UNII-4W5IH7FLNY', 'Dibutylester kyseliny sebakove [Czech]', 'BRN 1798308', 'AI3-00393', 'CCRIS 8264', 'Sebacic acid, bis-n-butyl ester', 'EC 203-672-5', 'Dibutyl sebacate, >=90%', 'Di-n-butyl sebacate, 90%', 'SCHEMBL42655', '4-02-00-02081 (Beilstein Handbook Reference)', 'DIBUTYL SEBACATE [II]', 'DIBUTYL SEBACATE [FHFI]', 'DIBUTYL SEBACATE [HSDB]', 'DIBUTYL SEBACATE [INCI]', 'CHEMBL2106225', 'FEMA 2373', 'DIBUTYL SEBACATE [MART.]', 'Dibutyl sebacate, technical grade', 'NSC3893', 'CHEBI:165632', 'DIBUTYL SEBACATE [USP-RS]', 'Tox21_113651', 'Tox21_300154', 'Dibutyl sebacate, analytical standard', 'LMFA07010828', 's6041', 'Dibutyl sebacate, >=97.0% (GC)', 'AKOS015915581', 'CS-W014523', 'HY-W013807', 'NCGC00247910-01', 'NCGC00247910-02', 'NCGC00254088-01', 'BS-14305', 'DB-040869', 'NS00005592', 'D03782', 'Dibutyl sebacate, SAJ first grade, >=98.0%', 'Dibutyl sebacate, Selectophore(TM), >=97.0%', 'F85629', 'EN300-6498964', 'A802040', 'Q411272', 'SR-01000944769', 'J-002279', 'J-520240', 'SR-01000944769-1', 'Z2681890985', 'Dibutyl sebacate, United States Pharmacopeia (USP) Reference Standard', 'Dibutyl sebacate, Pharmaceutical Secondary Standard; Certified Reference Material', 'di-butyl sebacate', 'FT-0624681', 'DIBUTYL SEBACATE', 'Dibutyl sebacate', '109-43-3']	314.24571	4.7938000000000045	positive	mcebio	pluskal_mce_1D2_F13_id
LGCMKPRGGJRYGM-UHFFFAOYSA-N	LGCMKPRGGJRYGM	O=C(Nc1ccc(O)cc1)c1ccccc1O	O=C(Nc1ccc(O)cc1)c1ccccc1O	osalmid	"['osalmid', '526-18-1', '2-Hydroxy-N-(4-hydroxyphenyl)benzamide', 'Oxaphenamide', 'Osalmide', ""4'-Hydroxysalicylanilide"", 'Oxaphenamid', 'Salmidochol', 'Bilene', 'Oksafenamid', 'Auxobil', 'Dribazil', 'Enidran', 'Saryuurin', 'Driol', 'Driol-labaz', '2-Hydroxy-N-(4-hydroxyphenyl)-Benzamide', 'Bilocol', 'PHPS', 'Benzamide, 2-hydroxy-N-(4-hydroxyphenyl)-', ""p'-Hydroxysalicylanilide"", 'Hydroxyphenyl salicylamide', 'p-Hydroxyphenylsalicylamide', 'N-(4-Hydroxyphenyl)salicylamide', ""N'-Salicyloyl-p-aminophenol"", 'N-(p-Hydroxyphenyl)salicylamide', ""SALICYLANILIDE, 4'-HYDROXY-"", 'NSC 93960', 'L 1718', 'L-1718', 'NSC-93960', 'Oksafenamide', 'DTXSID0042244', ""Oxaphenamide;4'-Hydroxysalicylanilide"", 'NCGC00160580-01', 'Oxaphenamidum', '89741L759Z', 'Osalmid [INN:JAN]', 'Osalmida', 'Osalmidum', 'Osalmide [INN-French]', 'Osalmidum [INN-Latin]', 'Osalmida [INN-Spanish]', '2-Hydroxy-N-(4-Hydroxy Phenyl)Benzamide', 'EINECS 208-385-9', 'BRN 2941480', 'Jestmin', 'Kanochol', 'Yoshicol', 'Li Dan Feng', 'UNII-89741L759Z', 'N-salicoylaminophenol', 'Osalmid (JAN/INN)', 'OSALMID [INN]', 'OSALMID [JAN]', 'OSALMID [MI]', 'OSALMID [MART.]', 'WLN: QR BVMR DQ', 'OSALMID [WHO-DD]', '3-13-00-01137 (Beilstein Handbook Reference)', 'MLS006011715', 'SCHEMBL220088', 'CHEMBL389507', 'DTXCID8022244', 'CHEBI:31938', 'N-(p-Hydroxyphenyl)salicylanilide', 'LGCMKPRGGJRYGM-UHFFFAOYSA-N', 'HY-B2116', 'NSC93960', 'Tox21_111914', 'MFCD00020026', 's3641', 'AKOS008980445', 'AC-1737', 'CCG-266789', 'CS-6242', 'KS-5271', 'NCGC00160580-02', 'CAS-526-18-1', 'SMR004703438', 'WR 17456', '2-Hydroxy-N-(4-hydroxyphenyl)benzamide #', 'FT-0603451', 'NS00001303', '2-hydroxy-N-(4-hydroxyphenyl)benzamide;Osalmid', 'A18844', 'D01579', 'F14930', 'H-7210', 'EN300-7359305', 'SR-01000945010', 'Q-100981', 'SR-01000945010-1', 'Q27270017', 'Z69118312', '1-METHYL-3,4-DIHYDROSPIRO[CHROMENE-2,4-PIPERIDIN]-4-AMINEHYDROCHLORIDE', ""Oxaphenamide; 4'-Hydroxysalicylanilide"", 'osalmid', 'Osalmid', '526-18-1']"	229.073893	0.9899599999999996	negative	mcebio	pluskal_mce_1D2_F14_id
WVCHIGAIXREVNS-UHFFFAOYSA-N	WVCHIGAIXREVNS	O=C1C=C(O)c2ccccc2C1=O	O=C1C=C(O)c2ccccc2C1=O	Lawsone	['Lawsone', '2-Hydroxy-1,4-naphthoquinone', '83-72-7', '2-Hydroxynaphthoquinone', '2-hydroxynaphthalene-1,4-dione', '2-Hydroxy-1,4-naphoquinone', 'Henna', 'Mehendi', 'HANA', 'Lawson', 'Mendi', 'Natural Orange 6', 'C.I. Natural Orange 6', '1,4-Naphthalenedione, 2-hydroxy-', '2-Hydroxy-1,4-naphthalenedione', '4-hydroxynaphthalene-1,2-dione', '2-Hydroxy-p-naphthoquinone', '1,4-Naphthoquinone, 2-hydroxy-', 'C.I. 75480', 'NSC 8625', 'NSC-8625', '2-HYDROXY-1,4-NAPTHOQUINONE', 'MFCD00001678', 'NSC 27285', 'CHEBI:44401', 'TLH4A6LV1W', '2-hydroxy-1,4-dihydronaphthalene-1,4-dione', '2-hydroxy-naphthalene-1,4-dione', 'NSC8625', 'NSC-27285', '1, 2-hydroxy-', 'Lawsonia alba', 'Henna leaves', '27699-93-0', 'CCRIS 6248', 'NSC-52500', 'EINECS 201-496-3', 'UNII-TLH4A6LV1W', 'BRN 1565260', 'AI3-12099', 'Hennotannic acid', 'IMEXINE OG', 'Spectrum_001200', 'SpecPlus_000482', 'LAWSONE [INCI]', 'LAWSONE [MI]', 'LAWSONE [MART.]', 'Spectrum2_001506', 'Spectrum3_001538', 'Spectrum4_001697', 'Spectrum5_000374', 'HENNA (DYE)', 'SCHEMBL16541', 'BSPBio_002956', 'KBioGR_001994', 'KBioSS_001680', '3,4-dioxonaphthalen-1-olate', '4-08-00-02360 (Beilstein Handbook Reference)', 'DivK1c_006578', 'SCHEMBL342409', 'SPECTRUM1502250', '2-hydroxy-1,4-naphthaquinone', 'SPBio_001551', '2-hydroxyl-1,4-naphthoquinone', 'CHEMBL240963', 'NQ-6', 'DTXSID2025428', 'KBio1_001522', 'KBio2_001680', 'KBio2_004248', 'KBio2_006816', 'KBio3_002456', 'AMY7042', 'WVCHIGAIXREVNS-UHFFFAOYSA-N', 'HY-N2493', 'NSC27285', 'BBL027350', 'BDBM50049066', 'CCG-38882', 's3858', 'STK801825', '2-Hydroxy-1,4-naphthoquinone, 97%', 'AKOS000120111', 'DB04744', 'GS-3117', 'SDCCGMLS-0066674.P001', 'UPCMLD0ENAT5883810:001', 'Lawsone (2-Hydroxy-1,4-naphthoquinone)', 'NCGC00095834-01', 'NCGC00095834-02', 'NCGC00095834-03', 'AC-34621', 'PD006431', 'SY012958', 'DB-005248', 'CS-0022764', 'H0285', 'NS00015309', 'EN300-20637', 'F17705', 'A840637', 'SR-05000002407', 'J-509606', 'Q1075492', 'SR-05000002407-1', 'Z104479394', 'Q 0', '4-Hydroxy-1,2-naphthoquinone', 'FT-0612520', 'Lawsone', 'Lawsone', '83-72-7']	174.031694	1.24148	negative	mcebio	pluskal_mce_1D2_F14_id
GFFGJBXGBJISGV-UHFFFAOYSA-N	GFFGJBXGBJISGV	Nc1c2[nH]cnc2ncn1	Nc1c2[nH]cnc2ncn1	adenine	['adenine', '73-24-5', '6-Aminopurine', '1H-Purin-6-amine', '9H-Purin-6-amine', '7H-Purin-6-amine', 'Vitamin B4', 'Adenin', 'Adeninimine', 'Leuco-4', '6-Amino-1H-purine', '6-Amino-3H-purine', '6-Amino-7H-purine', '6-Amino-9H-purine', '1,6-Dihydro-6-iminopurine', '3,6-Dihydro-6-iminopurine', 'Purine, 6-amino-', 'USAF CB-18', '1H-Purine, 6-amino', 'Adenine [JAN]', 'ADE', '9H-Purine, 1,6-dihydro-6-imino-', '3H-Purin-6(7H)-imine', 'NSC 14666', 'CCRIS 2556', 'CHEBI:16708', '1H-Purine-6-amine', 'AI3-50679', 'NSC-14666', 'EINECS 200-796-1', 'MFCD00041790', '7H-Purin-6-amine (9CI)', 'UNII-JAC85A2161', '9H-Purine-6-amine', '9H-purin-6-ylamine', '134434-48-3', '66224-66-6', '71660-29-2', 'DTXSID6022557', 'Adenine [USP:JAN]', 'JAC85A2161', '1H-Purine, 6-amino-', '6H-Purin-6-imine, 3,9-dihydro-, (Z)- (9CI)', 'CHEMBL226345', 'DTXCID502557', '134434-49-4', '134454-76-5', '6,7-dihydro-3H-purin-6-imine', 'NSC14666', '6H-Purin-6-imine, 1,7-dihydro-, (Z)- (9CI)', '6H-Purin-6-imine, 1,9-dihydro-, (E)- (9CI)', '6H-Purin-6-imine, 3,7-dihydro-, (Z)- (9CI)', '(Z)-3,9-Dihydro-6H-purin-6-imine', '134461-75-9', 'Adenine (USP:JAN)', 'NCGC00094856-01', 'Pedatisectine B', 'ADENINE (MART.)', 'ADENINE [MART.]', 'ADENINE (USP-RS)', 'ADENINE [USP-RS]', 'Adenine; 7H-purin-6-amine', 'Vitamin B 4', 'ADENINE (EP MONOGRAPH)', 'ADENINE (USP IMPURITY)', 'ADENINE [EP MONOGRAPH]', 'ADENINE [USP IMPURITY]', '4, Vitamin B', 'B 4, Vitamin', 'ADENINE (USP MONOGRAPH)', 'ADENINE [USP MONOGRAPH]', 'Adenine, United States Pharmacopeia (USP) Reference Standard', 'adenine-ring', 'CAS-73-24-5', 'Leucon (TN)', 'Adenine (8CI)', 'Adenine (JAN/USP)', 'SR-05000001754', '6-Aminopurine (Adenine)', '1H-purin-6(9H)-imine', '1H-Purin-6-amine (9CI)', '3H-Purin-6-amine (9CI)', '3h-adenine', '6-amino purine', '6-amino-Purine', 'purin-6-amine', '1jys', '1nli', '1wei', '2pqj', '3kpv', '[3H]adenine', 'Adenine, 1', 'Adenine,(S)', 'Adenine1546', '7H-purin-6-ylamine', '71660-30-5', '(S)-Norfluoxetine-d5', '9H-Purin-6-yl-amin', 'Spectrum_001106', '2p8n', 'starbld0001134', '9H-Purin-6-yl-amine', 'ADENINE [VANDF]', 'SpecPlus_000535', 'ADENINE [INCI]', 'Adenine, >=99%', '9H-Purin-6-amine #', 'ADENINE [MI]', 'Spectrum2_000583', 'Spectrum3_000616', 'Spectrum4_001891', 'Spectrum5_000542', 'ADENINE [WHO-DD]', '6-Aminopurine;Vitamin B4', 'bmse000060', 'bmse000861', 'bmse000995', 'Epitope ID:140097', 'Adenine, cell culture grade', 'SCHEMBL8110', 'Oprea1_057274', 'US9138393, Adenine', 'US9144538, Adenine', 'BSPBio_002152', 'KBioGR_002447', 'KBioGR_002562', 'KBioSS_001586', 'KBioSS_002571', 'MLS001066342', 'DivK1c_006631', 'SPECTRUM1500807', 'SPBio_000426', 'GTPL4788', '9H-Purine,6-dihydro-6-imino-', 'BDBM33218', 'KBio1_001575', 'KBio2_001586', 'KBio2_002562', 'KBio2_004154', 'KBio2_005130', 'KBio2_006722', 'KBio2_007698', 'KBio3_001652', 'KBio3_003040', '1,9-Dihydro-6H-purin-6-imine', 'Adenine 100 microg/mL in Water', 'cMAP_000085', '7H-Purin-6-amine, min. 95%', 'BCPP000433', 'BDBM181146', 'HMS1921I14', 'HMS2092K20', 'HMS2269I04', 'Pharmakon1600-01500807', 'BCP02865', 'HY-B0152', 'VCA70030', 'Tox21_111348', 'Tox21_302108', 'BDBM50582699', 'CCG-38506', 'NSC757793', 's1981', 'WLN: T56 BM DN FN HNJ IZ', 'AKOS000118903', 'AKOS005171607', 'Tox21_111348_1', 'AC-2028', 'AM83908', 'BCP9000233', 'CS-1984', 'DB00173', 'NSC-757793', 'SDCCGMLS-0066584.P001', 'NCGC00094856-02', 'NCGC00094856-03', 'NCGC00094856-05', 'NCGC00255120-01', 'AS-11841', 'BL008313', 'NCI60_000998', 'SMR000471871', 'ADENOSINE IMPURITY A [EP IMPURITY]', 'SBI-0052324.P002', 'Adenine, Vetec(TM) reagent grade, >=99%', 'A0149', 'NS00010868', 'EN300-21472', 'Adenine, suitable for cell culture, BioReagent', 'C00147', 'D00034', 'P50008', 'Q15277', 'Z-1043', 'AB00052833-18', 'AB00052833-19', 'AB00052833_20', 'AB00052833_22', 'AB00052833_23', 'AB00052833_24', 'A935233', 'Q-200595', 'SR-05000001754-1', 'SR-05000001754-2', 'W-106856', 'Adenine, BioReagent, plant cell culture tested, >=99%', 'Adenine, European Pharmacopoeia (EP) Reference Standard', 'F0001-1848', 'Z104498572', '6379C0E0-C1BB-4087-96C5-1DE281B8EA4C', 'Adenine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10', 'ALBB-005925', 'Adenine-[15N2]', 'Adenine-[8-13C]', 'BBL007925', 'STK387542', '1217770-71-2', 'DB-013503', 'FT-0620943', 'FT-0656198', '321-30-2', 'Adenine (hemisulfate)', 'ADENINE SULFATE', 'Adenine hemisulfate', 'Adeninsulfat', 'Adenine sulfate (2:1)', 'Adenine hemisulfate salt', 'Diadenine sulphate', '1H-Purin-6-amine, sulfate (2:1)', '1h-purin-6-amine sulfate(2:1)', '7H-purin-6-amine;sulfuric acid', '9H-Purin-6-amine, sulfate (2:1)', '7H-Purin-6-amine hemisulfate', '741GJF3K9M', '7H-Purin-6-amine sulfate (2:1)', '7H-Purin-6-amine Sulphate (Adenine Sulphate)', '6-Aminopurine (hemisulfate);Vitamin B4 (hemisulfate)', '9H-purin-6-amine;sulfuric acid', 'Adeninsulfat [German]', 'EINECS 206-286-5', 'MFCD00213655', 'Adenine, sulfate (2:1)', 'UNII-741GJF3K9M', '9H-Purin-6-amine hemisulfate', 'Diadenine Sulfate', '1H-Purin-6-aminesulfate', '7H-Purin-6-aminehemisulfate', 'DTXSID50883360', 'Adenine hemisulfate salt, >=99%', 'BCPP000431', 'BCP02867', 's1982', 'AKOS015961409', 'AKOS016008985', 'AKOS028109401', 'AC-5491', 'BCP9000235', 'CCG-268263', 'AS-12075', 'DB-048159', 'A0151', 'FT-0621899', 'E70379', '6-Aminopurine hemisulfate;Vitamin B4 hemisulfate', 'Q27266224', 'Adenine hemisulfate salt, Vetec(TM) reagent grade, >=99%', 'Adenine hemisulfate salt, BioReagent, plant cell culture tested, >=99%', 'Adenine hemisulfate salt, powder, BioReagent, suitable for cell culture', '6-Aminopurine (hemisulfate); Vitamin B4 (hemisulfate)', 'adenine', 'Adenine (hemisulfate)', '321-30-2']	135.054495	-0.8739300000000005	both	mcebio	pluskal_mce_1D2_F14_id
WUBBRNOQWQTFEX-UHFFFAOYSA-N	WUBBRNOQWQTFEX	Nc1cc(O)c(C(=O)O)cc1	Nc1cc(O)c(C(=O)O)cc1	4-Aminosalicylic acid	['4-Aminosalicylic acid', '65-49-6', '4-Amino-2-hydroxybenzoic acid', 'Aminosalicylic acid', 'P-AMINOSALICYLIC ACID', 'Rezipas', 'Para-aminosalicylic acid', 'Aminopar', 'Pamisyl', 'Parasal', 'Paser', 'Parasalindon', 'Deapasil', 'Paramycin', 'Apacil', 'Gabbropas', 'Parasalicil', 'Pasnodia', 'Aminox', 'Benzoic acid, 4-amino-2-hydroxy-', 'Entepas', 'Osacyl', 'Pamacyl', 'Pasalon', 'Pasara', 'Pasdium', 'Pasmed', 'Pasolac', 'Propasa', 'Pasem', 'Pasa', '2-Hydroxy-4-aminobenzoic acid', 'APAS', 'PASK', 'Para-Pas', 'Sanipirol-4', 'para-Amino salicylic acid', 'Hellipidyl', 'Pascorbic', 'PAS-C', 'PAS (acid)', '4-Aminosalicylate', 'PAS', 'Kyselina p-aminosalicylova', 'aminosalicylate', 'Salicylic acid, 4-amino-', '3-Hydroxy-4-carboxyaniline', 'Amino-pas', 'Sanipriol-4', 'NIH 2939', 'NSC 2083', 'MFCD00007789', '4-Asa', 'AMINOSALICYLATE SODIUM', 'Aminosalicylic Acid [USP]', 'A 1909', '4-amino-2-hydroxy-benzoic acid', 'p-amino salicylic acid', 'NSC-2083', 'MLS000069418', 'CHEBI:27565', 'NSC2083', '5B2658E0N2', 'Aminosalyl', 'Helipidyl', 'SMR000059110', 'Paser Granules', 'Aminosalicylic acid (USP)', 'MLS000069579', 'PAS (VAN)', '4-Aminosalicylicacid', 'Benzoic acid, 4-aminohydroxy-', 'HSDB 3203', '4-amino salicylic acid', 'Kyselina p-aminosalicylova [Czech]', 'SR-01000002990', 'SMR000058830', 'EINECS 200-613-5', 'BRN 0473071', 'P.A.S', 'Aminosalicylic', 'Granupas', 'AI3-50142', 'UNII-5B2658E0N2', 'ISONICOTINIC ACID HYDRAZIDE P-AMINOSALICYLATE SALT', 'Pamisyl (TN)', 'Paser (TN)', '4-Aminosalicyclic acid', 'Spectrum_000042', '.gamma.-Aminosalicylate', 'Opera_ID_614', 'Spectrum2_000001', 'Spectrum3_000297', 'Spectrum4_000145', 'Spectrum5_000804', 'para-amino-salicyclic acid', 'WLN: ZR CQ DVQ', 'Salicyclic acid, 4-amino-', 'SCHEMBL2262', 'CHEMBL1169', 'BSPBio_001834', 'KBioGR_000590', 'KBioSS_000422', '4-14-00-01967 (Beilstein Handbook Reference)', 'MLS001148121', '4-Aminosalicylic acid, 99%', 'BIDD:GT0175', 'DivK1c_000350', '4-amino-2-hydroxobenzoic acid', 'SPBio_000001', 'p-Aminosalicylic acid STANDARD', 'DTXSID2022591', 'BDBM48319', 'HMS501B12', 'KBio1_000350', 'KBio2_000422', 'KBio2_002990', 'KBio2_005558', 'KBio3_001334', '4-azanyl-2-oxidanyl-benzoic acid', 'cid_11988145', 'NINDS_000350', 'AMINOSALICYLIC ACID [HSDB]', 'HMS2090I07', 'HMS2093L14', 'HMS2236I04', 'HMS3371A17', 'HMS3715M08', 'KUC106682N', 'AMINOSALICYLIC ACID [VANDF]', 'P-AMINOSALICYLIC ACID [MI]', 'AMINOSALICYLIC ACID [MART.]', 'AMY31099', 'BCP18565', 'HY-I0447', 'AMINOSALICYLIC ACID [USP-RS]', 'AMINOSALICYLIC ACID [WHO-DD]', 'CCG-39969', 's5211', 'AKOS000121200', 'CS-W023102', 'DB00233', 'PB47849', '4-AMINO,2-HYDROXY-BENZOIC ACID', 'IDI1_000350', 'AMINOSALICYLIC ACID [ORANGE BOOK]', 'NCGC00018110-01', 'NCGC00018110-02', 'NCGC00018110-03', 'NCGC00018110-04', 'AC-12894', 'AS-11043', 'SY001079', 'AMINOSALICYLIC ACID [USP MONOGRAPH]', 'KSC-11-207-13', 'SBI-0051279.P003', 'SBI-0051279.P004', 'MESALAZINE IMPURITY E [EP IMPURITY]', 'A0420', 'FT-0617609', 'FT-0689453', 'NS00010608', 'EN300-18730', 'C02518', 'D00162', 'NEOPASALATE COMPONENT AMINOSALICYLIC ACID', 'P17508', 'AB00051913-20', 'AMINOSALICYLIC ACID COMPONENT OF NEOPASALATE', 'Q229924', 'Q-200437', 'SR-01000002990-4', 'SR-01000002990-6', '4-Aminosalicylic acid, Vetec(TM) reagent grade, 99%', 'Z90121065', 'F2191-0245', 'para-aminosalicylic acid;Aminosalicylic acid;4-aminosalicylate', 'Aminosalicylic acid, United States Pharmacopeia (USP) Reference Standard', '4-Aminosalicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11', 'PASKALIUM', '4-amino-salicylic acid', 'salicylic acid usp', 'STL163955', 'DB-054818', '4-Aminosalicylic acid', '4-Aminosalicylic acid', '65-49-6']	153.042593	-0.2251300000000003	negative	mcebio	pluskal_mce_1D2_F14_id
FASDKYOPVNHBLU-ZETCQYMHSA-N	FASDKYOPVNHBLU	CCCNC1CCc2c(C1)sc(N)n2	CCCN[C@H]1CCc2c(C1)sc(N)n2	pramipexole	"['pramipexole', '104632-26-0', '(-)-Pramipexole', 'Pramipexol', 'Mirapexin', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine', '(S)-Pramipexole', 'Sifrol', 'Pramipexolum', 'SUD919CL2Y', 'Mirapex', 'U-98528E', 'Oprymea', 'Pramipexolum [Latin]', 'SND 919', '(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole', '(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'SUD 919CL2Y', 'SUD-919CL2Y', 'UNII-83619PEU5T', 'CHEBI:8356', 'SND-919', 'DTXSID6023496', '83619PEU5T', 'NSC-760426', 'PRAMIPEXOLE HCl', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-', 'CHEMBL301265', 'DTXCID203496', 'HSDB 8253', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (S)-', 'EC 600-593-1', '(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'Pramipexolum (Latin)', 'NSC 760426', 'PRAMIPEXOLE HYDROCHLORIDE', 'NCGC00167441-01', '(s)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole', 'Pramipexol [Spanish]', 'SND-919CL2Y', '556801-24-2', 'SMR000449298', 'CAS-104632-26-0', 'SR-01000763219', 'Pramipexole (USAN/INN)', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine', '2-amino-4,5,6,7-tetrahydro-6-propylaminobenzothiazole', 'Pramipexole [USAN:INN:BAN]', 'MFCD00869076', '(-) Pramipexole', 'Pramipexole (Mirapex)', 'Spectrum_001838', '111GE001', 'SpecPlus_000820', 'PRAMIPEXOLE [MI]', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6S)-', 'Spectrum5_001453', 'PRAMIPEXOLE [INN]', 'PRAMIPEXOLE [USAN]', 'PRAMIPEXOLE [VANDF]', 'SCHEMBL35376', 'GTPL953', 'KBioSS_002343', 'PRAMIPEXOLE [WHO-DD]', 'MLS000758250', 'MLS001423952', 'BIDD:GT0250', 'DivK1c_006916', 'KBio1_001860', 'KBio2_002340', 'KBio2_004908', 'KBio2_007476', '4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', 'CTC-501', 'N04BC05', 'FASDKYOPVNHBLU-ZETCQYMHSA-N', '(s)-4,5,6,7-tetrahydro-n6-propyl-2,6-benzothiazolediamine', 'HMS2051A21', 'HMS2090C15', 'HMS2232B03', 'HMS3884L19', '(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole', 'AMY10837', 'HY-B0410', 'Tox21_112445', 'BDBM50116766', 'CX1349', 's2460', 'AKOS016843188', 'Tox21_112445_1', 'CCG-100823', 'DB00413', 'NC00073', 'NCGC00167441-02', 'NCGC00167441-03', 'NCGC00167441-10', 'DS-14807', 'NS00098767', 'P2879', 'SW197453-4', 'D05575', 'EN300-150086', 'AB00053772-12', 'AB00053772-13', 'AB00053772_14', 'AB00053772_16', 'A801025', 'A901248', 'Q421304', 'J-001211', 'SR-01000763219-5', 'SR-01000763219-6', '(6S)-4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', ""(6S)-N'-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine"", '(s)-(-)-2-amino-6-n-propylamino-4,5,6,7-tetrahydrobenzothiazole', '(S)-N 6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', ""N'-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine; (S)-2-Amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine"", 'DB-038042', 'pramipexole', 'Pramipexole', '104632-26-0']"	211.114319	1.09217	positive	mcebio	pluskal_mce_1D2_F14_id
GJSURZIOUXUGAL-UHFFFAOYSA-N	GJSURZIOUXUGAL	Clc1cccc(Cl)c1NC1=NCCN1	Clc1cccc(Cl)c1NC1=NCCN1	clonidine	"['clonidine', '4205-90-7', 'Clonidin', 'Chlornidinum', 'N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine', 'Catapres', 'Catapres-TTS', 'Adesipress', 'Catarpres', 'Catarpresan', 'Duraclon', 'ST-155-BS', 'ST 155BS', '2-(2,6-Dichloroanilino)-2-imidazoline', 'CATAPRES-TTS-1', 'CATAPRES-TTS-2', 'CATAPRES-TTS-3', 'Clonidina', 'Clonidinum', 'Clonidinum [INN-Latin]', 'Catarpres-TTS', 'clonidine (amino form)', 'SKF 34427', 'Nexiclon XR', 'Clonidinhydrochlorid', 'CCRIS 7787', '2-((2,6-Dichlorophenyl)imino)imidazolidine', 'Clonidina [INN-Spanish]', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro-', '2-(2,6-Dichloroanilino)-1,3-diazacyclopentene-(2)', 'HSDB 3040', 'M-5041T', '2,6-Dichloro-N-2-imidazolidinylidenebenzenamine', 'CLORPRES', '734571A', '2-(2,6-Dichlorophenylamino)-2-imidazoline', 'Chlofazoline', 'CHEBI:3757', 'Combipres', 'Clonidine extended release', '2-Imidazoline, 2-(2,6-dichloroanilino)-', 'Benzenamine, 2,6-dichloro-N-2-imidazolidinylidene-', 'UNII-MN3L5RMN02', 'EINECS 224-119-4', 'MN3L5RMN02', '2,6-dichloro-N-imidazolidin-2-ylideneaniline', 'M 5041T', 'ST-155BS', 'DTXSID6022846', 'Catapressan', 'CLONIDINE(200MG)', '2-[(2,6-Dichlorophenyl)imino]imidazoline', 'DTXCID402846', 'Clofenil', 'Klofenil', 'CHEBI:46632', '4205-90-7 (free base)', 'Clonidine [USAN:USP:INN:BAN]', 'NCGC00015268-05', 'Clonidinum (INN-Latin)', '2-[(2,6-Dichlorophenyl)imino]imidazolidine', 'Clonidina (INN-Spanish)', 'CLONIDINE (MART.)', 'CLONIDINE [MART.]', 'CLONIDINE (USP-RS)', 'CLONIDINE [USP-RS]', 'Catapres- TTS', 'CLONIDINE (USP MONOGRAPH)', 'CLONIDINE [USP MONOGRAPH]', 'Clonidine (USAN:USP:INN:BAN)', 'CAS-4205-90-7', 'Catarpres-TTS (TN)', 'CAS-4205-91-8', 'Nexiclon', 'Kapvay&reg', 'SR-01000759380', '3h-clonidine', '[3H]clonidine', 'Clonidine(200 mg)', 'clonidine (imino form)', 'Spectrum_001341', 'Tocris-0690', '2-(2,6-Dichlorophenylimino)imidazolidine', 'starbld0009556', 'CLONIDINE [INN]', 'CLONIDINE [JAN]', 'CLONIDINE [MI]', 'CLONIDINE [HSDB]', 'CLONIDINE [USAN]', 'Prestwick0_000248', 'Prestwick1_000248', 'Prestwick2_000248', 'Prestwick3_000248', 'Spectrum2_001187', 'Spectrum3_000358', 'Spectrum4_000956', 'Spectrum5_000759', 'CLONIDINE [VANDF]', 'Lopac-C-7897', '2-[(2,6-dichlorophenyl)imino]-2-imidazoline', 'CHEMBL134', 'D00281', 'CLONIDINE [WHO-DD]', 'SCHEMBL5982', '2,6-dichloro-N-2-imidazolidinylidenebenzenamide', 'Clonidine Transdermal System', 'Clonidine (JAN/USP/INN)', 'Lopac0_000268', 'BSPBio_000036', 'BSPBio_001588', 'BSPBio_002055', 'GTPL516', 'KBioGR_000308', 'KBioGR_001572', 'KBioSS_000308', 'KBioSS_001821', 'MLS006011925', 'BIDD:GT0547', 'DivK1c_000774', 'SPBio_001233', 'SPBio_002255', 'BPBio1_000040', 'CLONIDINE [ORANGE BOOK]', 'BDBM14062', 'CHEBI:46631', 'KBio1_000774', 'KBio2_000308', 'KBio2_001821', 'KBio2_002876', 'KBio2_004389', 'KBio2_005444', 'KBio2_006957', 'KBio3_000615', 'KBio3_000616', 'KBio3_001275', 'C02AC01', 'N02CX02', 'S01EA04', 'NINDS_000774', 'Bio1_000470', 'Bio1_000959', 'Bio1_001448', 'Bio2_000308', 'Bio2_000788', 'HMS1361P10', 'HMS1791P10', 'HMS1989P10', 'HMS2089G11', 'HMS3402P10', 'BCP07223', 'CLONIDINE, Clonidine hydrochloride', 'Tox21_110118', 'BDBM50016897', 'BDBM50225285', 'MFCD00055059', 'AKOS001595470', 'AKOS015960367', 'Tox21_110118_1', 'CCG-204363', 'DB00575', 'SDCCGSBI-0050256.P005', 'IDI1_000774', 'IDI1_034058', 'MRF-0000018', 'NCGC00015268-01', 'NCGC00015268-02', 'NCGC00015268-03', 'NCGC00015268-04', 'NCGC00015268-06', 'NCGC00015268-07', 'NCGC00015268-08', 'NCGC00015268-12', 'NCGC00024734-01', 'NCGC00024734-02', 'NCGC00024734-03', 'NCGC00024734-04', 'NCGC00024734-05', 'NCGC00179680-01', 'NCGC00179680-02', 'NCGC00179680-03', 'NCGC00179680-05', 'HY-12721', 'SMR001550184', 'SY267931', '2-(2,6-dichlorophenylimino)-imidazolidine', 'SBI-0050256.P004', '2-(2,6-dichlorophenyl-imino)-imidazolidine', 'AB00514634', 'CS-0012297', 'N-(2,6-dichlorophenyl)imidazolidin-2-imine', 'NS00010455', ""2-(2',6'-dichlorophenylamino)-2-imidazoline"", '2-[(2,6-dichlorophenyl)imino]-imidazolidine', 'Clonidine Transdermal System USP, 0.1 mg/day', 'Clonidine Transdermal System USP, 0.2 mg/day', 'Clonidine Transdermal System USP, 0.3 mg/day', 'F74813', 'AB00053441_03', 'AB00514634-07', 'AB00514634-08', 'AB00514634_09', 'EN300-8686697', '(2,6-Dichlorophenyl)imidazolidin-2-ylidene amine', 'L000193', 'Q412221', '(2,6-dichloro-phenyl)-imidazolidin-2-ylidene-amine', 'SR-01000759380-4', '2-IMIDAZOLINE, 2-(2,6-DICHLOROPHENYLAMINO)-', 'BRD-K98530306-001-02-1', 'BRD-K98530306-003-05-0', 'BRD-K98530306-003-07-6', '2-Imidazoline, 2-(2,6-dichloroanilino)- (7CI,8CI)', 'N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine #', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro- (9CI)', 'CLD', 'Catapresan', 'BBL025137', 'STL355995', 'FT-0741246', '57066-25-8', 'clonidine', 'Clonidine', '4205-90-7']"	229.017353	1.98389	positive	mcebio	pluskal_mce_1D2_F14_id
UHDGCWIWMRVCDJ-CCXZUQQUSA-N	UHDGCWIWMRVCDJ	Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	cytarabine	['cytarabine', '147-94-4', 'Ara-C', 'Cytosine arabinoside', 'Aracytidine', 'Arabinocytidine', 'Cytarabinoside', 'Spongocytidine', 'Aracytin', 'Cytosar-U', 'Depocyt', 'Alexan', 'Udicil', 'Arabinofuranosylcytosine', 'Arabitin', 'Aracytine', 'Cytarabina', 'Tarabine', 'Arafcyt', 'Erpalfa', '1-beta-D-Arabinofuranosylcytosine', 'arabinocytosine', 'Cytarabinum', 'DepoCyte', 'Arabinosylcytosine', 'Cytarabin', 'Cytosar', 'Cytosine beta-D-arabinofuranoside', 'Cytosinearabinoside', 'Citarabina', 'Depocyt (liposomal)', 'beta-D-Arabinosylcytosine', 'Cytosine arabinofuranoside', 'Cytosine beta-D-arabinoside', '4-Amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Cytarabinum [INN-Latin]', 'Arabinoside C', '1beta-D-Arabinosylcytosine', 'Citarabina [INN-Spanish]', 'Cytosine-1-beta-D-arabinofuranoside', 'AraC', 'Cytosine arabinose', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone', '1beta-Arabinofuranasylcytosine', 'Iretin', 'Cytosine 1-beta-D-arabinofuranoside', '1beta-D-Arabinofuranosylcytosine', '1-beta-D-Arabinofaranosylcytosine', 'beta-Arabinosylcytosine', 'Ara-Cytidine', 'U 19920A', 'Beta-cytosine arabinoside', 'Cytosine-beta-arabinoside', 'Cytosine-beta-D-arabinofuranoside', 'cytarabine liposome', '1-Arabinofuranosylcytosine', 'CHX 3311', 'CCRIS 913', 'U-19,920', '4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one', 'Arabinofuranosyl Cytidine', 'Cytosine, 1-beta-D-arabinosyl-', '1-beta-D-Arabinosylcytosine', 'HSDB 3049', '1-beta-D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone', 'EINECS 205-705-9', '1-(arabinofuranosyl)cytosine', 'Cyclocide', 'Cytosine, 1-beta-D-arabinofuranosyl-', 'NSC 287459', 'UNII-04079A1RDZ', '1-beta-arabinofuranosylcytosine', 'U-19920', 'Cytosine |A-D-Arabinofuranoside', 'DTXSID3022877', 'CHEBI:28680', 'AI3-52329', '(beta-D-Arabinofuranosyl)cytosine', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin', '04079A1RDZ', '2(1H)-Pyrimidinone, 4-amino-1-beta-D-arabinofuranosyl-', 'MFCD00066487', 'CHEMBL803', 'NSC-287459', 'MK 8242', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinon', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', 'C9H13N3O5', 'DTXCID702877', '2(1H)-Pyrimidinone, 4-amino-1-.beta.-D-arabinofuranosyl-', 'AR3', 'Cytonal', 'NCI-C04728', 'VYXEOS COMPONENT CYTARABINE', '1-beta-D-arabinofuranosyl-cytosine', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidine', 'AC-1075', 'beta-Ara C', 'Cytarabine [USAN:USP:INN:BAN:JAN]', 'NCGC00093356-03', '2(1H)-Pyrimidinone, 4-amino-1-y-D-arabinofuranosyl- [CAS]', 'Cytarbel', '(Arabinofuranosyl)cytosine', 'Cytarabinum (INN-Latin)', 'Citarabina (INN-Spanish)', 'CYTARABINE (MART.)', 'CYTARABINE [MART.]', 'CYTARABINE (USP-RS)', 'CYTARABINE [USP-RS]', 'Citozar', 'ara-Cytosine', 'Cytosine arabinoside (VAN)', 'Tarabine PFS', 'CYTARABINE (EP MONOGRAPH)', 'CYTARABINE (USP IMPURITY)', 'CYTARABINE [EP MONOGRAPH]', 'CYTARABINE [USP IMPURITY]', 'Cytosine-1-beta-arabinofuranoside', 'CYTARABINE (USP MONOGRAPH)', 'CYTARABINE [USP MONOGRAPH]', 'Ara-cell', 'Cytarabine (USAN:USP:INN:BAN:JAN)', 'cytarabine liposome injection', 'Arabinosyl Cytosine', 'Cytosine, beta-D-arabinoside', 'CAS-147-94-4', 'SMR000449317', 'Depocyt (TN)', 'Arabinoside, Cytosine', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Cytosine b-D-arabinofuranoside', 'Cytartbine', 'Arabine', '1-.beta.-D-Arabinofuranosylcytosine', 'Cytarabine; 4-amino-1-beta-d-arabinofuranosylpyrimidin-2(1H)-one', 'SR-01000075773', 'NSC287459', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinon [Czech]', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin [Czech]', '1-(beta-d-arabinofuranosyl)cytosine', '1-.beta.-D-arabinofuranosyl-cytosine', '4-Amino-1-b-D-arabinofuranosyl-2-(1H)-pyrimidinone', 'U-19920 A', 'cytarabine ocphosphate', '1-beta-D-Arabinofuranosylcytosine, Cytosine Arabinoside', 'beta -arabinosylcytosine', 'CYTARABINE [MI]', 'U 19920', 'CYTARABINE [INN]', 'CYTARABINE [JAN]', 'CYTARABINE [HSDB]', 'CYTARABINE [USAN]', 'beta -cytosine arabinoside', 'beta -D-arabinosylcytosine', 'Cytosine-beta -arabinoside', 'CYTARABINE [VANDF]', 'SCHEMBL3140', '1beta -D-Arabinosylcytosine', 'CYTARABINE [WHO-DD]', 'CYTARABINE [WHO-IP]', 'BIDD:PXR0139', 'Lopac0_000316', 'MLS000758310', 'MLS001066340', 'MLS001424023', '1-beta-D-Arabinosyl-Cytosine', 'BIDD:GT0371', 'CYTARABINE [EMA EPAR]', 'Cytosine, beta -D-arabinoside', '1beta -Arabinofuranasylcytosine', 'Cytarabine (JP17/USP/INN)', 'GTPL4827', '1-ss-D-Arabinofuranosylcytosine', '2(1H)-Pyrimidinone, 4-amino-1beta-D-arabinofuranosyl-', 'CYTARABINE [ORANGE BOOK]', 'SCHEMBL22591193', 'SCHEMBL23152019', '1beta -D-Arabinofuranosylcytosine', 'BETA-CYTOSINE, ARABINOSIDE', 'L01BC01', 'Cytosine, 1-beta -D-arabinosyl-', '1-beta -d-arabinofuranosylcytosine', '1-beta-D-arabinofuranosyl cytosine', 'Cytosine-beta -D-arabinofuranoside', 'HMS2051K19', 'HMS2090A18', 'HMS2230M16', 'HMS3713N12', '1-beta -D-Arabinofaranosylcytosine', 'CYTARABINE LIPOSOME [VANDF]', 'CYTARABINUM [WHO-IP LATIN]', 'BCP02876', 'Tox21_111203', 'Tox21_301971', 'BDBM50087289', 'CCG-51297', 's1648', 'AKOS007930145', 'AKOS015896896', 'AM84428', 'Cytosine, 1-beta -D-arabinofuranosyl-', 'DB00987', 'KS-5063', 'NC00070', 'SDCCGSBI-0050304.P002', 'NCGC00093356-04', 'NCGC00093356-05', 'NCGC00093356-06', 'NCGC00093356-19', 'NCGC00142483-02', 'NCGC00255381-01', '1(BETA-D-ARABINOFURANOSYL)CYTOSINE', 'BA164339', 'HY-13605', 'SRI-10828-19', 'SRI-10828-20', 'SRI-10828_24', 'WR-28453', 'SL-000002', 'U 19,920A', 'C2035', 'NS00005949', 'SW197450-5', 'C02961', 'D00168', 'EN300-118320', '1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C', 'A808710', 'Q180983', 'SR-01000721860', 'J-520199', 'J-700005', 'J-700166', 'SR-01000075773-3', 'SR-01000075773-5', 'SR-01000721860-6', 'U 19,920', '1-beta -D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone', '2(1H)-Pyrimidinone, 4-amino-1- -D-arabinofuranosyl', 'BRD-K33106058-001-07-7', 'BRD-K33106058-003-20-6', '1-BETA-D-ARABINOSYL-4-AMINO-2(1H)PYRIMIDINONE', '2(1H)-Pyrimidinone, 4-amino-1beta -D-arabinofuranosyl-', 'Cytosine -D-arabinofuranoside;Cytosine Arabinoside;Ara-C', 'Z1511499171', '2(1H)-Pyrimidinone, 4-amino-1-beta -D-arabinofuranosyl-', 'Cytarabine, European Pharmacopoeia (EP) Reference Standard', 'Cytarabine, United States Pharmacopeia (USP) Reference Standard', 'Cytosine beta-D-arabinofuranoside, crystalline, >=90% (HPLC)', 'Cytosine beta-D-arabinofuranoside, Vetec(TM) reagent grade, 90%', 'Cytarabine, Pharmaceutical Secondary Standard; Certified Reference Material', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'Cytosine -D-arabinofuranoside hydrochloride;Cytosine Arabinoside hydrochloride;Ara-C hydrochloride', '69-74-9', '(non-labelled)Cytarabine-13C-15N2', 'Cytarabine (hydrochloride)', 'CYTARABINE HYDROCHLORIDE', 'Cytosine arabinoside hydrochloride', 'Cytarabine HCl', '1-beta-D-Arabinofuranosylcytosine hydrochloride', 'Cytarabine hydrochloride [USAN]', 'U-19920A', 'Cytosar hydrochloride', 'Cytosine-1-beta-D-arabinofuranoside hydrochloride', 'Arabitin hydrochloride', 'Aracytin hydrochloride', 'Arabinosylcytosine hydrochloride', 'Aracytidine hydrochloride', '69-74-9 (HCL)', 'MLS000028466', '29363-79-9', 'DTXSID5024891', 'NSC-63878', '33K3DB6591', '4-amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one hydrochloride', 'Arabinosyl cytosine hydrochloride', 'Ara-C hydrochloride', 'SMR000058432', 'Cytosine beta-D-arabinofuranoside hydrochloride', 'Arabinofuranosylcytosine hydrochloride', 'Spongocytidine hydrochloride', 'Cytarabine hydrochloride (USAN)', 'Cytarabin hydrochloride', 'AC 1075', 'CCRIS 4774', 'EINECS 200-713-9', 'AI3-52344', 'UNII-33K3DB6591', '1beta-D-Arabinofuranosylcytosine hydrochloride', '1beta-D-Arabinofuranosylcytosine monohydrochloride', '1-beta-D-Arabinofuranosylcytosine monohydrochloride', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one hydrochloride', 'Cytosine, 1-beta-D-arabinofuranosyl-, hydrochloride', 'MFCD00012839', 'Cytosine, 1-beta-D-arabinofuranosyl-, monhydrochloride', 'Cytosine, 1beta-D-arabinofuranosyl-, monohydrochloride', 'Opera_ID_1542', '2(1H)-Pyrimidinone, 4-amino-1-beta-D-arabinofuranosyl-, monohydrochloride', 'SCHEMBL67288', 'MLS001148147', 'MLS002207299', 'DTXCID104891', 'CHEMBL1256472', 'Cytosine, 1-beta-D-arabinofuranosyl-, monohydrochloride', 'AMY15521', 'Tox21_300488', 'Tox21_500316', 'HY-13605A', 's5582', '1-Beta-D-Arabinofuranosylcytosine HCl', '2(1H)-Pyrimidinone, 4-amino-1-.beta.-D-arabinofuranosyl-, monohydrochloride', 'AKOS015896936', 'AKOS015960559', 'AKOS015995277', 'CCG-221620', 'LP00316', 'CAS-69-74-9', 'CYTARABINE HYDROCHLORIDE [WHO-DD]', 'NCGC00093762-01', 'NCGC00254321-01', 'NCGC00261001-01', 'AC-11705', 'AC-32195', 'BA164338', '1-b-D-Arabinofuranosylcytosine hydrochloride', 'DB-025611', 'Cytosine-beta-D-arabinofuranose hydrochloride', 'EU-0100316', 'A51105', 'C 6645', 'Cytosine beta -D-arabinofuranoside hydrochloride', 'D03637', 'SR-01000075773-1', 'Q27256279', 'Cytosine beta-D-arabinofuranoside hydrochloride, crystalline', '1-.BETA.-D-ARABINOFURANOSYLCYTOSINE MONOHYDROCHLORIDE', '2(1H)-Pyrimidinone,4-amino-1-b-D-arabinofuranosyl-,hydrochloride (1:1)', 'Arabinocytidine hydrochloride; Arabinosylcytosine hydrochloride; Ara-C hydrochloride', '4-Amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one hydrochloride', '4-Amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one hydrochloride(1:x)', '4-Amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-onehydrochloride(1:x)', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride', 'Cytosine β-D-arabinofuranoside hydrochloride; Cytosine Arabinoside hydrochloride; Ara-C hydrochloride', 'cytarabine', 'Cytarabine (hydrochloride)', '69-74-9']	243.085521	-2.0437199999999995	both	mcebio	pluskal_mce_1D2_F14_id
NYKBXXGHEMXSBB-UHFFFAOYSA-N	NYKBXXGHEMXSBB	O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1	O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1	NCGC00244536	['NCGC00244536', '2003260-55-5', 'KDM4B-IN-B3', '3-(8-HYDROXYQUINOLIN-6-YL)-N-(3-PHENYLPROPYL)BENZAMIDE', 'Benzamide, 3-(8-hydroxy-6-quinolinyl)-N-(3-phenylpropyl)-', 'CHEMBL3785491', 'YSZC355', 'SCHEMBL22816822', 'BCP29547', 'EX-A2736', 'BDBM50158844', 'AKOS037649044', 'CS-6877', 'NCGC00244536-03', 'AC-36262', 'BS-16381', 'HY-101799', 'D80440', 'KDM4B IN B3; KDM4BINB3;NCGC 00244536;NCGC-00244536;NCGC00244536;KDM4B Inhibitor B3', 'KDM4B Inhibitor B3KDM4B Inhibitor B3', 'KDM4B Inhibitor B3', 'NCGC00244536', 'NCGC00244536', '2003260-55-5']	382.168128	3.589730000000002	positive	mcebio	pluskal_mce_1D2_F14_id
OWCOTUVKROVONT-HXUWFJFHSA-N	OWCOTUVKROVONT	CNCC(O)COc1cc(-c2nc(-c3c(C)onc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c(Cl)cc1	CNC[C@@H](O)COc1cc(-c2nc(-c3c(C)onc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c(Cl)cc1	1628830-21-6	['1628830-21-6', 'EZM 2302', 'EZM2302', 'Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate', 'methyl 2-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate', 'methyl (R)-2-(2-(2-chloro-5-(2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate', 'methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate', 'methyl 2-(2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate', 'C29H37ClN6O5', 'SCHEMBL16058455', 'gsk-3359088', 'OWCOTUVKROVONT-HXUWFJFHSA-N', 'BDBM440444', 'BCP26000', 'EX-A3018', 's6696', 'AKOS037648776', 'US10633389, Example 109-3', 'AC-36296', 'BS-15564', 'HY-111109', 'CS-0034242', 'EZM 2302 (GSK3359088)', 'C73132', '(R)-2-[2-[2-Chloro-5-(2-hydroxy-3-methylamino-propoxy)-phenyl]-6-(3,5-dimethyl-isoxazol-4-yl)-5-methyl-pyrimidin-4-yl]-2,7-diaza-spiro[3.5]nonane-7-carboxylic acid methyl ester', 'BW4', 'GSK3359088', '1628830-21-6', 'EZM 2302', '1628830-21-6']	584.251396	2.237770000000001	positive	mcebio	pluskal_mce_1D2_F14_id
AXISYYRBXTVTFY-UHFFFAOYSA-N	AXISYYRBXTVTFY	CCCCCCCCCCCCCC(=O)OC(C)C	CCCCCCCCCCCCCC(=O)OC(C)C	ISOPROPYL MYRISTATE	['ISOPROPYL MYRISTATE', '110-27-0', 'Isopropyl tetradecanoate', 'Estergel', 'Isomyst', 'Tetradecanoic acid, 1-methylethyl ester', 'Bisomel', 'Promyr', 'Deltyl Extra', 'Kesscomir', 'Tegester', 'Sinnoester MIP', 'Crodamol IPM', 'Plymoutm IPM', 'Starfol IPM', 'Unimate IPM', 'Kessco IPM', 'Stepan D-50', 'Emcol-IM', 'propan-2-yl tetradecanoate', 'Wickenol 101', 'Emerest 2314', '1-Methylethyl tetradecanoate', 'Deltylextra', 'Myristic acid isopropyl ester', 'JA-FA IPM', 'Crodamol I.P.M.', 'Kessco isopropyl myristate', 'FEMA No. 3556', 'Tetradecanoic acid, isopropyl', 'Myristic acid, isopropyl ester', 'Tetradecanoic acid, isopropyl ester', 'Caswell No. 511E', 'HSDB 626', 'NSC 406280', 'Isopropyl myristate [USAN]', '1-Tridecanecarboxylic acid, isopropyl ester', 'UNII-0RE8K4LNJS', '0RE8K4LNJS', 'EINECS 203-751-4', 'Estergel (TN)', 'EPA Pesticide Chemical Code 000207', 'NSC-406280', 'BRN 1781127', 'methylethyl tetradecanoate', 'MFCD00008982', 'iso-Propyl N-tetradecanoate', 'DTXSID0026838', 'CHEBI:90027', 'EC 203-751-4', 'Tetradecanoic acid methyethyl ester', '1405-98-7', 'NCGC00164071-01', 'WE(2:0(1Me)/14:0)', 'MYRISTIC ACID, ISOPROPYL ALCOHOL ESTER', 'Isopropyl myristate, 98%', 'TETRADECONOIC ACID, 1-METHYLETHYL ESTER', 'DTXCID306838', 'ISOPROPYL MYRISTATE (II)', 'ISOPROPYL MYRISTATE [II]', 'ISOPROPYL MYRISTATE (MART.)', 'ISOPROPYL MYRISTATE [MART.]', 'ISOPROPYL MYRISTATE (USP-RS)', 'ISOPROPYL MYRISTATE [USP-RS]', 'CAS-110-27-0', 'ISOPROPYL MYRISTATE (EP MONOGRAPH)', 'ISOPROPYL MYRISTATE [EP MONOGRAPH]', 'IPM-EX', 'IPM-R', 'tetradecanoic acid 1-methylethyl ester', 'Deltyextra', 'Myristic acid-isopropyl ester', 'Tegosoft M', 'Isopropyl myristate [USAN:NF]', 'Liponate IPM', 'Crodamol 1PM', 'IPM 100', 'isopropyl-myristate', 'Lexol IPM', 'Isopropyltetradecanoate', 'Radia 7190', 'Isopropyl myristate (NF)', 'Isopropyl tetradecanoic acid', 'SCHEMBL2442', 'Isopropyl myristate, >=98%', 'CHEMBL207602', 'ISOPROPYL MYRISTATE [MI]', 'WLN: 13VOY1&1', 'FEMA 3556', 'tetradecanoic acid isopropyl ester', 'ISOPROPYL MYRISTATE [FHFI]', 'ISOPROPYL MYRISTATE [HSDB]', 'ISOPROPYL MYRISTATE [INCI]', 'ISOPROPYL MYRISTATE [VANDF]', 'Isopropyl myristate, >=90% (GC)', 'Tox21_112080', 'Tox21_202065', 'Tox21_303171', 'ISOPROPYL MYRISTATE [WHO-DD]', 'LMFA07010677', 'NSC406280', 's2428', 'AKOS015902296', 'Tox21_112080_1', 'DB13966', 'USEPA/OPP Pesticide Code: 000207', 'NCGC00164071-02', 'NCGC00164071-03', 'NCGC00256937-01', 'NCGC00259614-01', 'LS-14615', 'HY-124190', 'CS-0085813', 'FT-0629053', 'M0481', 'NS00006471', 'D02296', 'F71211', 'Isopropyl myristate; 1-Methylethyl tetradecanoate', 'EN300-25299830', 'Q416222', 'SR-01000944751', 'Isopropyl myristate, Vetec(TM) reagent grade, 98%', 'Q-201418', 'SR-01000944751-1', 'Isopropyl myristate, United States Pharmacopeia (USP) Reference Standard', 'TETRADECANOIC ACID,ISOPROPYL ESTER  (MYRISTATE,ISOPROPYL ESTER)', 'Isopropyl myristate, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H', 'myristic acid isopropyl', 'IPM 90', 'DB-040910', 'ISOPROPYL MYRISTATE', 'Isopropyl myristate', '110-27-0']	270.25588	5.639100000000005	missing	mcebio	pluskal_mce_1D2_F14_id
VDVJGIYXDVPQLP-UHFFFAOYSA-N	VDVJGIYXDVPQLP	O=C(O)c1cc2c(cc1)OCO2	O=C(O)c1cc2c(cc1)OCO2	PIPERONYLIC ACID	['PIPERONYLIC ACID', '94-53-1', '1,3-Benzodioxole-5-carboxylic acid', 'Benzo[d][1,3]dioxole-5-carboxylic acid', 'Heliotropic acid', '3,4-Methylenedioxybenzoic acid', 'Protocatechuic acid methylene ether', 'benzo[1,3]dioxole-5-carboxylic acid', '3,4-(Methylenedioxy)benzoic acid', '2H-1,3-Benzodioxole-5-Carboxylic Acid', '5-Benzodioxolecarboxylic acid', 'MFCD00005830', '3,4-Dioxymethylenebenzoic acid', '3,4-Methylene dioxybenzoic acid', 'Benzoic acid, 3,4-(methylenedioxy)-', 'QX3V1NO0KH', 'NSC-10072', 'PIPERONYLIC ACID-2,2-D2', 'NSC 10072', 'EINECS 202-342-8', 'UNII-QX3V1NO0KH', 'piperonylsaure', 'AI3-05972', '4ddk', '0HN', 'Spectrum_001164', 'Piperonylic acid, 99%', 'Spectrum3_001022', 'Spectrum4_001152', '5-carboxy-1,3-benzodioxole', 'BSPBio_002803', 'KBioGR_001723', 'KBioSS_001644', 'SPECTRUM500580', 'PIPERONYLIC ACID [MI]', 'SCHEMBL142318', 'CHEMBL573781', 'PIPERONYLIC ACID [INCI]', '3,4-methylenedioxy-benzoic acid', 'DTXSID6059104', 'KBio2_001644', 'KBio2_004212', 'KBio2_006780', 'KBio3_002023', 'VDVJGIYXDVPQLP-UHFFFAOYSA-', 'Benzoic acid,4-(methylenedioxy)-', 'CHEBI:107644', 'BDBM153299', '1,3-dioxaindane-5-carboxylic acid', '3, 4-(Methylenedioxy)benzoic acid', '3,4-(Methylenedioxy)-Benzoic acid', 'CS-D1455', 'NSC10072', 'STR05605', 'BBL011979', 'STK397540', '1,3-Benzodioxole -5-carboxylic acid', '1,3-benzodioxole-5-carbons&#xe4;ure', 'AKOS000113163', 'benzo[1,3]-dioxole-5-carboxylic acid', 'BS-3899', 'CCG-214272', 'PB47803', 'SDCCGMLS-0065919.P001', 'SDCCGMLS-0065919.P002', 'Benzo[d][1,3]dioxole-5-carboxylicacid', 'Benzo[d][I,3]dioxole-5-carboxylic acid', 'NCGC00095970-01', 'NCGC00095970-02', 'AC-11342', 'HY-41404', 'SY004612', '1,3-Benzodioxole-5-carboxylic acid, 9CI', 'Piperonylic acid, purum, >=97.0% (T)', 'DB-011499', 'AM20060211', 'NS00040406', 'P0459', 'EN300-20111', 'F16336', 'AE-562/40258182', 'W-100193', 'BRD-K52148119-001-01-5', 'BRD-K52148119-001-02-3', 'Q27185967', 'F3318-0150', 'Z104476884', '3,4-Methylenedioxybenzoic acid; 1,3-Benzodioxole-5-carboxylic acid', 'InChI=1/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)', 'protocatechuic acid methylenether', '3,4-(methylenedioxy)benzoic-acid', '1,3-Benzodioxole-5-carboxylic aci', 'ACT03321', 'FT-0631477', 'PIPERONYLIC ACID', 'Piperonylic acid', '94-53-1']	166.026609	0.1339699999999999	missing	mcebio	pluskal_mce_1D2_F15_id
BWHOZHOGCMHOBV-BQYQJAHWSA-N	BWHOZHOGCMHOBV	CC(=O)C=Cc1ccccc1	CC(=O)/C=C/c1ccccc1	Benzylideneacetone	['Benzylideneacetone', 'Benzalacetone', '1896-62-4', '122-57-6', '4-Phenylbut-3-en-2-one', '(E)-4-phenylbut-3-en-2-one', 'Methyl styryl ketone', '4-PHENYL-3-BUTEN-2-ONE', 'Acetocinnamone', 'trans-4-Phenyl-3-buten-2-one', 'trans-Benzylideneacetone', 'Benzylidene acetone', '(E)-4-Phenyl-3-buten-2-one', 'trans-Benzalacetone', 'Styryl methyl ketone', 'Methyl trans-styryl ketone', 'Benzalaceton', '4-Phenylbutenone', '3-Buten-2-one, 4-phenyl-', 'Benzilideneacetone', 'Benzilidene acetone', '2-Phenylvinyl methyl ketone', 'TPBO', 'trans-Benzylidenacetone', 'Methyl 2-phenylvinyl ketone', 'trans-4-Phenyl-3-butene-2-one', 'Methyl beta-styryl ketone', '3-Buten-2-one, 4-phenyl-, (3E)-', 'Ketone, methyl styryl', 'trans-4-Phenylbut-3-en-2-one', '4-Phenyl-3-butene-2-one', '(3E)-4-phenylbut-3-en-2-one', '3-BUTEN-2-ONE, 4-PHENYL-, (E)-', '(3E)-4-Phenyl-3-buten-2-one', 'Benzalaceton [German]', 'FEMA No. 2881', 'benzalacetone-d4', 'NSC 5605', 'BENZ', 'Methyl styryl acetone', '1-Buten-3-one-1-phenyl', 'Methyl .beta.-styryl ketone', 'ghl.PD_Mitscher_leg0.147', 'B03X40BMT5', 'DTXSID1031626', 'CHEBI:78399', 'CHEBI:217301', '(3E)-4-Phenylbut-3-en-2-one (Benzalacetone)', '(E)-4-Phenyl-but-3-en-2-one', '4-Phenyl-but-3-en-2-one', 'NSC-5605', 'Benzalaceton (german)', 'DTXCID305662', 'fema 2881', 'CAS-122-57-6', 'Benzylidene acetone (natural)', 'CCRIS 5319', 't-PBO', 'EINECS 204-555-1', 'EINECS 217-587-6', 'DTXSID4025662', 'BRN 0742046', 'BRN 0742047', 'UNII-B03X40BMT5', 'benzylidenacetone', 'AI3-00944', 'AI3-52291', 'benzylideneacetone, (E)-isomer', 'benzylideneacetone, (Z)-isomer', 'trans-Benzylideneacetone;Benzalacetone', 'trans-4-phenyl-but-3-en-2-one', '(E)-1-Buten-3-one, 1-phenyl', '(3E)-4-Phenylbut-3-en-2-one; Warfarin Sodium Imp. C (EP); Benzalacetone; Warfarin Sodium Impurity C; Warfarin Impurity C', 'cinnamyl methyl ketone', 'Epitope ID:120383', '1-Phenyl-1-buten-3-one', 'EC 204-555-1', 'Methyl beta -STYRYL ketone', 'SCHEMBL76632', '2-07-00-00287 (Beilstein Handbook Reference)', '4-07-00-01003 (Beilstein Handbook Reference)', 'E-4-phenyl-3-buten-2-one', 'MLS002454416', 'CHEMBL73639', 'SCHEMBL312972', 'WLN: 1V1U1R', 'BENZYLIDENEACETONE [MI]', 'DTXCID9011626', '4-Phenyl-(E)-3-Buten-2-one', 'AMY6963', 'BENZYLIDENEACETONE, (E)-', 'Benzylideneacetone, >=98%, FG', 'NSC5605', 'Benzalacetone, analytical standard', 'HMS2268K18', '4-Phenyl-3-buten-2-one, 99%', 'BENZALACETONE [USP IMPURITY]', 'Tox21_201502', 'Tox21_301598', 'Tox21_303222', 'MFCD00008779', 's9478', 'STK803195', 'AKOS000119902', 'CS-W013311', 'DS-4780', 'HY-W012595', '4-PHENYL-3-BUTEN-2-ONE, TRANS', 'NCGC00091356-01', 'NCGC00091356-02', 'NCGC00255323-01', 'NCGC00257166-01', 'NCGC00259053-01', '4-PHENYL-3-BUTEN-2-ONE [FHFI]', 'LS-13761', 'SMR001252234', 'CAS-1896-62-4', 'trans-4-Phenyl-3-buten-2-one, >=99%', 'DB-003136', 'NS00003742', 'P0163', 'EN300-18891', 'D70186', 'D70528', 'EN300-366968', 'WARFARIN SODIUM IMPURITY C [EP IMPURITY]', 'A804921', 'A813340', 'Q4380955', 'W-107746', 'W-109036', '3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE', '3-BUTEN,2-ONE,4-PHENYL (TRANS)   BENZALACETONE', 'F0001-0357', 'Z2582847786', 'InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7', 'Benzylideneacetone', 'trans-Benzylideneacetone', '1896-62-4']	146.073165	2.23409	missing	mcebio	pluskal_mce_1D2_F15_id
RIWRFSMVIUAEBX-UHFFFAOYSA-N	RIWRFSMVIUAEBX	CNCc1ccccc1	CNCc1ccccc1	N-METHYLBENZYLAMINE	['N-METHYLBENZYLAMINE', '103-67-3', 'N-Benzylmethylamine', 'N-methyl-1-phenylmethanamine', 'Methylbenzylamine', 'Benzylmethylamine', 'Benzyl(methyl)amine', 'Benzenemethanamine, N-methyl-', 'N-Benzyl-N-methylamine', 'Benzylamine, N-methyl-', 'N-Methy-N-benzylamine', 'Benzyl-methyl-amine', 'N-methyl-N-benzylamine', 'methyl benzylamine', 'N-Methyl(phenyl)methanamine', 'BENZYLAMINE, N-METHYL', 'N-benzyl-methylamine', 'N-methyl benzylamine', 'N-methyl-N-(phenylmethyl)amine', 'Benzylmethyl-d3-amine', 'NSC 8059', 'N-methylbenzenemethanamine', 'MFCD00008289', 'N-methyl-1-phenyl-methanamine', '7KN7F4X49E', 'NSC-8059', 'AR1001', 'methylbezylamine', 'benzyl methylamine', 'benzyl-methylamine', 'HNMeBzl', 'N-benzylmethanamine', 'benzyl methyl amine', 'methyl-benzyl amine', 'EINECS 203-133-4', 'N-benzyl methylamine', 'N-methyl-benzylamine', 'N-methylbenzyl amine', 'N-benzyl methyl amine', 'N-benzyl-methyl amine', 'N-methyl -benzylamine', 'N-methyl benzyl amine', 'N-methyl-benzyl amine', '(-)-methylbenzylamine', 'Methylbenzylamine, N-', 'omega-Methylaminotoluene', 'Spectrum_001362', 'AI3-26793', 'Methyl(phenylmethyl)amine', 'N-benzyl-N-methyl-amine', 'N-methyl-N-benzyl amine', 'Spectrum4_001764', 'Spectrum5_000347', 'Racemic methylbenzyl amine', 'N-methyl-benzenemethanamine', 'EC 203-133-4', 'N-(Phenylmethyl)methylamine', 'N-Benzylmethylamine, 97%', 'SCHEMBL2271', 'CHEMBL1338', 'UNII-7KN7F4X49E', 'KBioGR_002247', 'KBioSS_001842', 'MLS004773900', 'DTXSID9048439', 'KBio2_001842', 'KBio2_004410', 'KBio2_006978', 'NSC8059', '(+)-2-Methylbutylp-aminocinnamate', 'STR02536', 'STL196319', 'AKOS000119094', 'CS-W007426', 'HY-W007426', 'SDCCGMLS-0066901.P001', 'NCGC00166047-01', 'SMR000112361', 'M0164', 'NS00007234', 'EN300-18191', 'W-108843', 'BRD-K44558320-003-01-7', 'Q23978278', 'Z57327124', 'F2190-0316', 'InChI=1/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H', 'ACT05529', 'FT-0631560', 'N-METHYLBENZYLAMINE', 'N-Methylbenzylamine', '103-67-3']	121.089149	1.35129	positive	mcebio	pluskal_mce_1D2_F15_id
YMARZQAQMVYCKC-OEMFJLHTSA-N	YMARZQAQMVYCKC	CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	amprenavir	['amprenavir', '161814-49-9', 'Agenerase', 'Prozei', 'VX-478', '141W94', 'KVX-478', 'Vertex VX478', 'VX 478', 'DRG-0258', 'CHEBI:40050', 'HSDB 7157', 'UNII-5S0W860XNR', '5S0W860XNR', '(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate', 'J05AE05', 'VX478', 'Tetrahydro-3-furyl N-(3-(4-amino-N-isobutylbenzenesulfonamido)-1-benzyl-2-hydroxypropyl)carbamate', '(3S-(3R*(1R*,2S*)))-(3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl) tetrahydro-3-furanyl carbamate', 'AMV', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3S)-tetrahydro-3-furanyl ester', 'DTXSID5046061', '141 W94', '(3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate', 'Amprenavir [USAN]', 'Amprenavir (agenerase)', 'AMPRENAVIR (MART.)', 'AMPRENAVIR [MART.]', '(S)-tetrahydrofuran-3-yl ((2S,3R)-4-((4-amino-N-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', 'Carbamic acid, (3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, tetrahydro-3-furanyl ester, (3S-(3R*(1S*,2R*)))-', 'Carbamic acid, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester', '[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', '{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER', 'Agenerase (TM)', 'Agenerase (TN)', '(S)-tetrahydrofuran-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate', 'GNA & Amprenavir', 'HHA & Amprenavir', 'DTXCID3026061', 'Amprenavirum', 'Amprenavir (JAN/USAN/INN)', 'Amprenavir [USAN:INN:BAN]', '1hpv', '3ekp', '3ekv', '3nuj', '3nuo', 'NCGC00159461-02', '(3S)-TETRAHYDRO-3-FURYL ((alphaS)-alpha-((1R-1-HYDROXY-2-(N1-ISOBUTYLSULFANILAMIDO)ETHYL)PHENETHYL)CARBAMATE', '(3S)-Tetrahydro-3-furyl [(alphaS)-alpha-[(1R-1-hydroxy-2-(N1-isobutylsulfanilamido)ethyl]phenethyl]carbamate', '(3S)-tetrahydrofuran-3-yl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-benzyl-2-hydroxypropyl)carbamate', '(3S)-tetrahydrofuran-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate', '1t7j', '3nu3', '3nu4', '3nu5', '3nu6', '3nu9', '3sm2', 'AMPRENAVIR [MI]', 'AMPRENAVIR [INN]', 'AMPRENAVIR [JAN]', 'AMPRENAVIR [HSDB]', 'AMPRENAVIR [VANDF]', 'APV & AAG', 'APV & HSA', 'CHEMBL116', 'AMPRENAVIR [WHO-DD]', 'SCHEMBL34151', '(3S)-Tetrahydro-3-furyl ((alphaS)-alpha-((1R-1-hydroxy-2-(N(sup 1)-isobutylsulfanilamido)ethyl)phenethyl)carbamate', 'MLS006011492', 'AMPRENAVIR [EMA EPAR]', 'BIDD:GT0398', 'AMPRENAVIR [ORANGE BOOK]', 'EX-A6824B', 'GTPL12681', 'KVX 478', '3s43', '3s45', 'YMARZQAQMVYCKC-OEMFJLHTSA-N', 'HMS2090N10', 'BDBM50215393', 'MFCD00934214', 's1639', 'Amprenavir & alpha1-acid glycoprotein', 'AKOS000280844', 'AM84544', 'BCP9000297', 'CCG-269742', 'CS-1410', 'DB00701', 'NCGC00159461-07', 'NCGC00159461-08', '4-Amino-N-((2 syn,3S)-2-hydroxy-4-phenyl-3-((S)-tetrahydrofuran-3-yloxycarbonylamino)-butyl)-N-isobutyl-benzenesulfonamide', 'Amprenavir 100 microg/mL in Acetonitrile', 'AS-30915', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3S)-tetrahydro-3-furanyl ester & Galanthus nivalis agglutinin (GNA)', 'HY-17430', 'SMR003885056', 'BCP0726000051', 'NS00004082', 'SW219687-1', 'C08086', 'D00894', 'EN300-123443', 'AB01275534-01', 'AB01275534_02', 'A810295', 'Q422198', 'SR-05000001530', 'SR-05000001530-1', 'Z1551900491', '(3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate', '(3S)-Tetrahydrofuran-3-yl (1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-benzyl-2-hydroxypropyl)carbamate', '(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate', '[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate', '4-Amino-N-((2syn,3S)-2-hydroxy-4-phenyl-3-((S)-tetrahydrofuran-3-yloxycarbonylamino)-butyl)-N-isobuty    lbenzene sulfonamide', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3S)-tetrahydro-3-furanyl ester & Hippeastrum hybrid agglutinin( HHA)', 'Carbamic acid, (3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(-phenylmethyl)propyl)-, tetrahydro-3-furanyl ester, (3S-(3R*(1S*,2R*)))-', 'N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic Acid (3S)-Tetrahydro-3-furanyl Ester', 'N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid [(3S)-3-oxolanyl] ester', 'Carbamic acid,[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-,(3S)-tetrahydro-3-furanyl ester', 'amprenavir', 'Amprenavir', '161814-49-9']	505.224657	1.859470000000001	both	mcebio	pluskal_mce_1D2_F15_id
JBNOVHJXQSHGRL-UHFFFAOYSA-N	JBNOVHJXQSHGRL	Nc1cc2c(cc1)c(C(F)(F)F)cc(=O)o2	Nc1cc2c(cc1)c(C(F)(F)F)cc(=O)o2	53518-15-3	['53518-15-3', '7-Amino-4-(trifluoromethyl)coumarin', 'Coumarin 151', '7-Amino-4-trifluoromethylcoumarin', '7-Amino-4-(trifluoromethyl)-2H-chromen-2-one', '7-amino-4-(trifluoromethyl)chromen-2-one', '2H-1-Benzopyran-2-one, 7-amino-4-(trifluoromethyl)-', 'MFCD00006858', 'Coumarin 151;AFC', 'MLS000080824', 'CHEBI:51772', 'NSC337981', 'NSC-337981', 'SMR000034073', 'Coumarin 490', '7-Amino-4-(trifluoromethyl)-2-benzopyrone', 'EINECS 258-599-1', '7-Amino-4-(trifluoromethyl)-2H-1-benzopyran-2-one', 'NSC 337981', 'CADMIUMFLUOBORATE', '7-Amino-4-trifluoromethyl-chromen-2-one', 'regid857055', 'Maybridge1_007017', 'P5QQ8K4F5Q', 'SCHEMBL144309', 'cid_100641', 'CHEMBL1301731', 'DTXSID0068862', '7-amino-4-trifluoromethylcumarin', 'BDBM83209', 'HMS561G21', 'JBNOVHJXQSHGRL-UHFFFAOYSA-', 'HAHNBBBIJQXWKS-UHFFFAOYSA-M', '7-amino-4-trifluoromethylcoumarine', 'HMS2320G13', '7-amino-4-trifluoromethyl coumarin', 'BCP27056', 'HY-D0981', '4-(Trifluoromethyl)-7-aminocoumarin', 's9363', 'STK397404', 'AKOS000304029', 'CCG-245871', 'CS-7725', 'PS-6393', 'SDCCGMLS-0021390.P002', 'SY021557', '7-azanyl-4-(trifluoromethyl)chromen-2-one', 'DB-052354', 'NS00057672', '7-Amino-4-(trifluoromethyl)coumarin, >=99%', 'A15632', 'F52993', '7-amino-4-(trifluoromethyl)-1-benzopyran-2-one', '7-Amino-4-(trifluoromethyl)-2H-chromen-2-one #', 'SR-01000597171', 'J-100011', 'SR-01000597171-1', 'BRD-K20841137-001-07-9', 'Q27122739', 'Coumarin 490. Coumarin 15; 7-Amino-4-(trifluoromethyl)-2H-1-benzopyran-2-one', 'InChI=1/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2', 'ALBB-012516', '7-amino-4-(trifluoromethyl) coumarin', 'FT-0621345', 'Coumarin 151; AFC', '53518-15-3', '7-Amino-4-(trifluoromethyl)coumarin', '53518-15-3']	229.035063	2.430150000000001	negative	mcebio	pluskal_mce_1D2_F15_id
WNIFXKPDILJURQ-JKPOUOEOSA-N	WNIFXKPDILJURQ	CCCCCCCCCCCCCCCCCCOC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CCCCCCCCCCCCCCCCCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Stearyl glycyrrhetinate	['Stearyl glycyrrhetinate', '13832-70-7', 'Octadecyl 3-hydroxy-11-oxoolean-12-en-29-oate', 'Octadecyl Glycyrrhetinate', 'Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, octadecyl ester, (3beta,20beta)-', '3YYE6VJS0P', 'octadecyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate', 'stearylglycyrrhetinate', 'UNII-3YYE6VJS0P', 'stearyl glycyrrhetate', 'CO-GRHETINOL', 'ORISTAR SGH', 'ST-GLYCYRRHETINATE', 'PLANTACTIV GLAS 18', 'glycyrrhetinic acid stearyl ester', 'N-OCTADECYL GLYCYRRHETINATE', 'WNIFXKPDILJURQ-JKPOUOEOSA-N', 'DTXSID801313777', 'Glycyrrhetinic Acid Octadecyl Ester', 'HY-N2417', 'Stearyl glycyrrhetinate, >=95.0%', 'MFCD00674112', 's9005', 'STEARYL GLYCYRRHETINATE [INCI]', 'STEARYL GLYCYRRHETINATE VINYALS', 'AKOS025310884', 'CS-0022624', 'S0988', 'ALPHA.-GLYCYRRHETINIC ACID STEARYL ESTER', 'F17685', 'Q-201744', 'Q27258219', 'OCTADECYL 3-HYDROXY-11-OXOOLEAN-12-EN-29-OATE [WHO-DD]', 'OLEAN-12-EN-29-OIC ACID, 3-HYDROXY-11-OXO-, OCTADECYL ESTER', 'OLEAN-12-EN-30-OIC ACID, 3.BETA.-HYDROXY-11-OXO-, OCTADECYL ESTER', 'Stearyl glycyrrhetinate', 'Stearyl glycyrrhetinate', '13832-70-7']	722.621311	13.132699999999977	missing	mcebio	pluskal_mce_1D2_F15_id
DULCUDSUACXJJC-UHFFFAOYSA-N	DULCUDSUACXJJC	CCOC(=O)Cc1ccccc1	CCOC(=O)Cc1ccccc1	ETHYL PHENYLACETATE	"['ETHYL PHENYLACETATE', '101-97-3', 'ethyl 2-phenylacetate', 'Benzeneacetic acid, ethyl ester', 'Ethyl phenacetate', 'Ethyl 2-phenylethanoate', 'Ethyl benzeneacetate', 'Phenylacetic acid ethyl ester', 'Ethyl phenylethanoate', 'Phenylacetic acid, ethyl ester', 'Ethyl alpha-toluate', 'Acetic acid, phenyl-, ethyl ester', 'FEMA No. 2452', 'alpha-Toluic acid, ethyl ester', 'Ethyl .alpha.-toluate', 'NSC 406259', 'UNII-V6CNZ04D8O', 'EINECS 202-993-8', 'V6CNZ04D8O', 'Phenyl-acetic acid ethyl ester', 'BRN 0509140', 'DTXSID6044353', 'AI3-00654', 'NSC-8894', 'NSC-406259', 'Phenyl-acetic acid, ethyl ester', 'DTXCID4024353', 'HSDB 8382', '.alpha.-Toluic acid, ethyl ester', 'EC 202-993-8', '4-09-00-01618 (Beilstein Handbook Reference)', 'PHENYL-ACETIC ACID,ETHYL ESTER', 'WLN: 2OV1R', 'EPhA ester', 'Ethyl alpha -toluate', 'ethyl-2-phenylacetate', 'ethyl alpha-phenylacetate', 'SCHEMBL112999', '2-Phenylacetic acid ethyl ester', 'alpha -toluic acid, ethyl ester', 'CHEMBL3183476', 'ETHYL PHENYLACETATE [MI]', 'FEMA 2452', 'ETHYL PHENYLACETATE [FCC]', 'NSC8894', 'CHEBI:180411', 'ETHYL PHENYLACETATE [FHFI]', 'ETHYL PHENYLACETATE [INCI]', 'ETHYL .ALPHA.-PHENYLACETATE', 'Tox21_300810', 'MFCD00009178', 'NSC406259', 'AKOS000120516', 'CS-W016087', 'HY-W015371', 'Ethyl phenylacetate, analytical standard', 'Ethyl phenylacetate, >=98%, FCC, FG', 'Ethyl phenylacetate, natural, 98%, FG', 'NCGC00248178-01', 'NCGC00254714-01', 'CAS-101-97-3', 'PD158318', 'DB-002721', 'Ethyl phenylacetate, ReagentPlus(R), 99%', 'NS00005956', 'P0122', 'D77783', 'A800492', 'Ethyl phenylacetate, Vetec(TM) reagent grade, 97.5%', 'Q27291591', 'F0001-0055', ""Flavor and Extract Manufacturers' Association No. 2452"", 'InChI=1/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H', '2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid', 'ethyl phenyl acetate', 'Ethyl Phenyl Aacetate', 'phenylacetic acid ethyl', 'FT-0626358', 'ETHYL PHENYLACETATE', 'Ethyl phenylacetate', '101-97-3']"	164.08373	1.73749	missing	mcebio	pluskal_mce_1D2_F15_id
DHNGCHLFKUPGPX-RMKNXTFCSA-N	DHNGCHLFKUPGPX	CCOC(=O)C=Cc1ccc(OC)cc1	CCOC(=O)/C=C/c1ccc(OC)cc1	24393-56-4	['24393-56-4', 'Ethyl 4-Methoxycinnamate', 'Ethyl p-methoxycinnamate', '(E)-Ethyl 3-(4-methoxyphenyl)acrylate', '4-Methoxycinnamic Acid Ethyl Ester', '1929-30-2', 'Ethyl 3-(4-methoxyphenyl)acrylate', 'Ethyl methoxycinnamate', 'Ethyl trans-p-methoxycinnamate', 'Solaboost SPF', 'ethyl trans-4-methoxycinnamate', 'Uvsob B', 'Ethyl (E)-4-methoxycinnamate', 'ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate', '4-Methoxy Ethyl Cinnamate', 'ethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate', 'Ethyl (E)-p-methoxycinnamate', 'Ethyl 3-(4-methoxyphenyl)-2-propenoate', 'Ethyl (E)-3-(4-methoxyphenyl)-2-propenoate', 'Methyl-p-coumaric acid, ethyl ester', '3-(4-Methoxyphenyl)-2-propenoic acid, ethyl ester', 'ethyl (E)-3-(4-methoxyphenyl)acrylate', '2-Propenoic acid, 3-(4-methoxyphenyl)-, ethyl ester', 'SD418S06XD', 'Ethyl (E)-3-(p-methoxyphenyl)-2-propenoate', '3-(Methoxyphenyl)-2-propenoic acid, ethyl ester', 'NSC636698', '(2E)-3-(4-Methoxyphenyl)-2-propenoic acid ethyl ester', '2-Propenoic acid, 3-(4-methoxyphenyl)-, ethyl ester, (E)-', '(E)-Ethyl p-methoxycinnamate', 'UNII-SD418S06XD', 'MFCD00026906', 'p-Methoxycinnamic acid ethyl ester', 'EINECS 217-679-6', 'Ethyl4-methoxycinnamate', '2-Propenoic acid, 3-(4-methoxyphenyl)-, ethyl ester, (2E)-', 'AI3-05527', 'p-Methoxyl methyl cinnamate', 'SCHEMBL15190', '(e)-ethyl-p-methoxycinnamate', 'CHEMBL95956', 'SCHEMBL1056347', 'Ethyl3-(4-methoxyphenyl)acrylate', 'CHEBI:228868', 'DTXSID401308962', 'HMS3886P22', 'BDBM50486903', 'ETHYL METHOXYCINNAMATE [INCI]', 'NSC 26462', 'NSC 44831', 's9350', 'AKOS005070817', 'CCG-266623', 'NSC-636698', 'trans-4-Methoxycinnamic acid ethyl ester', 'AC-29413', '3-(4-Methoxyphenyl)acrylic Acid Ethyl Ester', 'M1204', 'NS00045699', '3-(4-methoxy-phenyl)-acrylic acid ethyl ester', 'Ethyl (2E)-3-(4-methoxyphenyl)-2-propenoate', 'EN300-1453807', '6Z-0282', 'A877939', 'A880299', 'Ethyl trans-4-methoxycinnamate, analytical standard', 'J-502027', 'Q-100958', 'Q27289147', 'Z53833826', '(E)-3-(4-Methoxyphenyl)-2-propenoic acid ethyl ester', '51507-22-3', 'ETHYLP-METHOXYCINNAMATE', 'EPMC', 'ethyl para-methoxycinnamate', 'Ethyl 4-methoxy-trans-cinnamate', 'ACT02259', '(E)-4-Methoxycinnamic acid ethyl ester', '4-Methoxybenzeneacrylic acid ethyl ester', '24393-56-4', '(E)-Ethyl p-methoxycinnamate', '24393-56-4']	206.094294	1.75438	missing	mcebio	pluskal_mce_1D2_F15_id
GUBGYTABKSRVRQ-XLOQQCSPSA-N	GUBGYTABKSRVRQ	OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	alpha-lactose	['alpha-lactose', '14641-93-1', 'a-Lactose', 'alpha-D-lactose', '4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose', 'Anhydrous lactose', 'alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-', 'MJF4JAT10B', '(2S,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol', 'Aletobiose', 'Lactobiose', 'alpha-D-Lactose monohydrate', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol', 'Galactinum', 'Osmolactan', 'Tablettose', '1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose', 'Lactin', 'beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose', 'Saccharum lactin', 'Super-Tab', 'Zeparox EP', 'Fast-flo Lactose', 'Lactose Fast-flo', 'Pharmatose 21', 'Tablettose 70', 'Tablettose 80', 'Dilactose', 'Pharmatose 325M', 'Sorbalac 400', 'Flowlac 100', 'Pharmatosa DCL 21', 'Lactin (carbohydrate)', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol', 'LBT', 'NSC-760401', 'UNII-MJF4JAT10B', '.alpha.-D-Glucopyranose, 4-O-.beta.-D-galactopyranosyl-', 'Prismalac', 'Sachelac', 'Spherolac', 'alpha lactose', 'GLC-(4-1)GAL', 'Lactose anhydride', 'a-D-lactose', '4ouj', 'Lactohale 300', 'Lactose, -', 'EINECS 238-691-8', 'Granulac 140M', 'Sorbolac 400', '4-O-beta-D-galactopyranosyl-D-glucopyranose', 'Pharmatose DCL 15', 'Respitose ML 003', 'Respitose SV 003', 'alpha-4-(beta-D-Galactosido)-D-glucose', '2y9g', '3ap4', '3i8t', '4-O-Hexopyranosylhexose', '.ALPHA.-LACTOSE', 'hygroscopic alpha-lactose', 'bmse000065', 'bmse000813', 'bmse000938', 'CHEBI:36219', 'DTXSID50873004', 'GUBGYTABKSRVRQ-XLOQQCSPSA-N', 'Pharmakon1600-01301020', 'HY-N2514', 'beta-D-Gal-(1->4)-alpha-D-Glc', 'MFCD00191455', 'NSC760401', 'beta-D-Galp-(1->4)-alpha-D-Glcp', 'AKOS015900418', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol', 'AS-66473', 'CS-0022785', 'L0008', 'NS00085890', 'EN300-1655902', 'Q27104342', '1-beta-delta-Galactopyranosyl-4-alpha-delta-glucopyranose', '4-O--D-Galactopyranosyl--D-glucopyranose; -D-Lactose; -Lactose', 'O-.BETA.-D-GALACTOPYRANOSYL-(1->4)-.ALPHA.-D-GLUCOPYRANOSE', '4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose, 98%, Dnase free and Rnase free', '(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2,3,4-triol', '(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,4-triol', '4-O-A-D-Galactopyranosyl-D-glucose', 'MFCD00151251', 'WURCS=2.0/2,2,1/[a2122h-1a_1-5][a2112h-1b_1-5]/1-2/a4-b1', '64044-51-5', 'Pharmatose DCL 14', 'Lactose monohydrate', '5989-81-1', 'alpha-Lactose monohydrate', 'D-Lactose monohydrate', 'Respitose', 'Lactose, monohydrate', 'Lactose(Monohydrate)', 'alpha-lactose hydrate', 'Lactose monohydrate [NF]', 'EWQ57Q8I5X', 'Lactose, hydrous', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;hydrate', 'a-D-Glucopyranose, 4-O-b-D-galactopyranosyl-, monohydrate', '4-O-beta-D-Galactopyranosyl-alpha-D-glucose', 'Lactose monohydrate (NF)', 'Lactopress', 'Pharmatose', 'Lactochem', 'Lactohale', 'Wyndale', 'Wynhale', 'lactose hydrate', 'Lactose hydrous', '10039-26-6', 'Pharmatose dcl ii', 'Supertab 11sd', 'Supertab 14sd', 'Supertab 30gr', 'Microtose', 'Pharmaose', 'Supertab 50 odt', 'Supertab 11sd nz', 'Pharmatose dcl 11', 'Lactopress spray dried', 'Lactose fastflo 316', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate', '(2S,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol hydrate', 'Spherolac 100', 'alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-, monohydrate', 'Lactose (TN)', 'UNII-EWQ57Q8I5X', '.alpha.-D-Glucopyranose, 4-O-.beta.-D-galactopyranosyl-, monohydrate', 'Lactose (JP17)', 'alpha -lactose monohydrate', 'SCHEMBL16787', 'LACTOSE HYDRATE [JAN]', 'LACTOSE, HYDROUS [II]', 'D-Glucose, 4-O-beta-D-galactopyranosyl-, monohydrate', 'PHARMATOSE DCL II [II]', 'D-Glucose, 4-O-.beta.-D-galactopyranosyl-, monohydrate', 'DTXSID1052828', 'LACTOSE MONOHYDRATE [II]', 'CHEBI:189432', 'WSVLPVUVIUVCRA-KPKNDVKVSA-N', 'alpha-Lactose, analytical standard', 'LACTOSE MONOHYDRATE [USP-RS]', 'LACTOSE MONOHYDRATE [WHO-IP]', 'AKOS015896871', 'FS-3862', 'NSC 760401', 'MALONICACIDDISODIUMSALTMONOHYDRATE', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol hydrate', 'LACTOSE MONOHYDRATE [EP MONOGRAPH]', 'CS-0128727', 'LACTOSUM, MONOHYDRATE [WHO-IP LATIN]', 'D03226', 'E80712', 'EN300-1608278', '/b-D-galactopyranosyl-(1,4)-D-glucose monhydrate', 'alpha-4-O-(beta-D-galactopyranosido)-D-glucopyranose', 'Q27277391', 'alpha-Lactose monohydrate, >=99% total lactose basis (GC)', '-D-Glucopyranose, 4-O-BATE-D-galactopyranosyl-, hydrate(1:1)', '4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose monohydrate', 'alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-, hydrate', '|A-D-Glucopyranose, 4-O-|A-D-galactopyranosyl-, hydrate(1:1)', 'alpha-Lactose monohydrate, BioXtra, >=99% total lactose basis (GC)', 'alpha-Lactose monohydrate, suitable for cell culture, BioReagent', '.alpha.-D-Glucopyranose, 4-O-.beta.-D-galactopyranosyl-, hydrate (1:1)', '66857-12-3', 'Pharmatose 200M; Pharmatose 450M', 'alpha-lactose', 'Pharmatose DCL 14', '64044-51-5']	342.116212	-5.397199999999993	both	mcebio	pluskal_mce_1D2_F15_id
ISYWECDDZWTKFF-UHFFFAOYSA-N	ISYWECDDZWTKFF	CCCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCCC(=O)O	NONADECANOIC ACID	"['NONADECANOIC ACID', '646-30-0', 'n-Nonadecanoic acid', 'Nonadecylic acid', 'C19:0', 'n-Nonadecylic acid', 'NSC 11914', 'MFCD00002754', '68002-88-0', 'H6M3VYC62P', 'CHEBI:39246', 'NSC-11914', 'FA 19:0', 'UNII-H6M3VYC62P', 'n-Nonadecanoate', 'n-Nonadecylate', ""nonadecanoic'acid"", 'EW8', 'EINECS 211-472-4', 'EINECS 268-103-5', 'nonadecans&#xe4;ure', 'AI3-36442', 'EC 268-103-5', 'SCHEMBL107777', 'CHEMBL1169674', 'DTXSID3060954', 'AMY5926', 'Nonadecanoic acid, >=98% (GC)', 'NSC11914', 'LMFA01010019', 's6332', 'Nonadecanoic acid, analytical standard', 'AKOS024257527', 'Nonadecanoic acid, >=98.0% (GC)', 'CS-W004261', 'HY-W004261', 'AS-49343', 'SY051524', 'N0283', 'NS00010592', 'H10838', 'A834837', 'Q412597', '848C032A-38CA-4291-A6A4-6DA81374C4F3', '9-(2-CARBOXYPHENYL)-3,6-BIS(DIMETHYLAMINO)XANTHYLIUMPERCHLORATE', 'nonadecanoic-d37 acid', '1219798-49-8', 'Nonadecyclic acid', 'FT-0659749', 'NONADECANOIC ACID', 'Nonadecanoic acid', '646-30-0']"	298.28718	6.722600000000007	positive	mcebio	pluskal_mce_1D2_F15_id
XXLZPUYGHQWHRN-RPBOFIJWSA-N	XXLZPUYGHQWHRN	CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1	CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1	Dehydroemetine	"['Dehydroemetine', '4914-30-1', 'Mebadin', '2-Dehydroemetine', 'Dehidroemetina', 'Dehydroemetinum', '(-)-2,3-Dehydroemetine', 'BT 436', 'Ro 1-9334/19', 'Dehydroemetine, (+/-)-', '(11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine', '(+/-)-2,3-Dehydroemetine', '1986-67-0', ""2,3-Didehydro-6',7',10,11-tetramethoxyemetan"", 'NSC-131546', '2,3-Didehydroemetine', 'CHEBI:4363', 'L36LY97UH4', 'Emetine, 2,3-didehydro-', '7S79QT1T91', 'Ro 1-9334', '2,3-Dehydroemetine', '3-Ethyl-9,10-dimethoxy-1,6,7,11b-tetrahydro-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolyl)methyl)-4H-benzo(a)quinolizine', 'Dehydroemetine (INN)', 'Ro-1933419', 'Emetine, 2,3-dehydro-, (-)-', 'DEHYDROEMETINE [INN]', '4H-Benzo(a)quinolizine, 3-ethyl-1,6,7,11b-tetrahydro-9,10-dimethoxy-2-(((1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)methyl)-, (11bs)-rel-', '4H-Benzo[a]quinolizine,3-ethyl-1,6,7,11b-tetrahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-, (11bS)-', ""Emetan, 2,3-didehydro-6',7',10,11-tetramethoxy-"", 'Dehydroemetinum [INN-Latin]', 'Dehidroemetina [INN-Spanish]', 'CCRIS 4110', 'Dehydroemetine [INN:BAN:DCF]', 'NSC-129414', 'EINECS 225-542-7', 'NSC 131546', 'UNII-L36LY97UH4', 'UNII-7S79QT1T91', 'Mebadin (TN)', 'Ro 1-9334/20', 'Emetine,3-didehydro-', ""Didehydro-6',7',10,11-tetramethoxyemetane"", 'DEHYDROEMETINE [MI]', ""Emetane, didehydro-6',7',10,11-tetramethoxy-"", 'SCHEMBL66089', 'Emetine,3-dehydro-, (-)-', 'DEHYDROEMETINE [WHO-DD]', 'CHEMBL1697741', 'CHEBI:149634', 'XXLZPUYGHQWHRN-RPBOFIJWSA-N', 'DTXSID901023600', 'NSC131546', 'AKOS040741621', 'DB13865', '26266-12-6', 'MS-28899', 'NCI60_000664', 'HY-121241', 'CS-0081294', 'NS00045215', 'C07996', 'D00828', 'G13052', 'RO-1-9334/19', ""Emetan,3-didehydro-6',7',10,11-tetramethoxy-"", 'Q5252386', 'SR-02000000202-1', '(11BS)-3-ETHYL-1,6,7,11B-TETRAHYDRO-9,10-DIMETHOXY-2-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-ISOQUINOLINYL)METHYL)-4H-BENZO(A)QUINOLIZINE', '121523-30-6', '4H-BENZO(A)QUINOLIZINE, 3-ETHYL-1,6,7,11B-TETRAHYDRO-9,10-DIMETHOXY-2-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-ISOQUINOLINYL)METHYL)-, (11BS)-', 'Dehydroemetine', 'Dehydroemetine', '4914-30-1']"	478.283158	2.939120000000001	positive	mcebio	pluskal_mce_1D2_F16_id
UFCLZKMFXSILNL-PSEXTPKNSA-N	UFCLZKMFXSILNL	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=Cc1cc(O)c(O)cc1	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1	3,4-Dicaffeoylquinic acid	['3,4-Dicaffeoylquinic acid', 'Isochlorogenic acid b', '14534-61-3', '4,5-Dicqa', '4,5-Dicaffeoylquinic acid', '(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid', '3,4-Di-O-Caffeoylquinic acid', '45777W94HK', 'CHEBI:5995', 'CHEMBL249448', '89886-31-7', 'UNII-45777W94HK', 'Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-', 'Cyclohexanecarboxylic acid, 3,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-', 'Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)-', '102851-07-0', 'IsochlorogenicacidB', 'Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, (1R,3S,4S,5S)-rel-', 'Isochlorogenic-acid-B', '3,4-dicaffeoylquinate', 'Isochlorogenic acid B?', 'Rel-3,4-Dicaffeoylquinic Acid', '4,5-Di-O-caffeoylquinic acid?', 'Quinic acid 3,4-di-O-caffeate', 'SCHEMBL12246115', 'ACon1_002212', 'GTPL12549', '(1S,3R,4R,5R)-3,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid', 'HY-N0057', 'BDBM50362838', 's9274', 'AKOS026673963', 'CCG-269822', 'CS-3769', 'NCGC00179718-01', '1ST15168', 'AS-74985', 'NS00097363', 'Q-100168', 'Q27106970', '3,4-Di-O-caffeoylquinic acid, >=90% (LC/MS-ELSD)', '(1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid', '(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid', '3,4-dicaffeoyl quinic acid', 'MFCD22375481', '3,4-Di-O-caffeoylquinic acid; Isochlorogenic acid B', '3,4-Dicaffeoylquinic acid', '3,4-Dicaffeoylquinic acid', '14534-61-3']	516.126776	-0.9294600000000004	missing	mcebio	pluskal_mce_1D2_F16_id
YDHAGPCZRFQPOI-NRFANRHFSA-N	YDHAGPCZRFQPOI	CC(C)(C)c1cc(Br)cc(C(CC(=O)O)NC(=O)CNC(=O)c2cc(NC3=NCC(O)CN3)cc(O)c2)c1	CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(NC3=NCC(O)CN3)cc(O)c2)c1	cwhm-12	['cwhm-12', 'CWHM12', '1564286-55-0', '(3S)-3-(3-bromo-5-(tert-butyl)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetamido)propanoic acid', 'CHEMBL3319237', '(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid', '(3S)-3-(3-BROMO-5-TERT-BUTYLPHENYL)-3-[2-({3-HYDROXY-5-[(5-HYDROXY-1,4,5,6-TETRAHYDROPYRIMIDIN-2-YL)AMINO]PHENYL}FORMAMIDO)ACETAMIDO]PROPANOIC ACID', 'CWHM 12', 'SCHEMBL15475283', 'GTPL10495', 'EX-A850', 'BDBM50497716', 'MFCD28385850', 'AKOS027423695', 'CS-3537', 'NCGC00390566-03', 'AS-16717', 'HY-18644', 'A902797', 'J-690209', '(3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine;CWHM-12', '(3S)-3-(3-bromo-5-tert-butylphenyl)-3-(2-(3-hydroxy-5-(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamido)acetamido)propanoic acid', 'cwhm-12', 'CWHM-12', '1564286-55-0']	589.153596	1.2390500000000004	both	mcebio	pluskal_mce_1D2_F16_id
UMBFDGUGXMOMHX-BQYQJAHWSA-N	UMBFDGUGXMOMHX	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(C=Cc4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(/C=C/c4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1	HG6-64-1	['HG6-64-1', '1315329-43-1', '(E)-N-(4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)vinyl)-4-methylbenzamide', 'HG-6-64-1', 'N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylbenzamide', 'KIN001-206', 'SCHEMBL2284510', 'SCHEMBL2284518', 'CHEBI:94814', 'UMBFDGUGXMOMHX-BQYQJAHWSA-N', 'BCP11080', 'MFCD28167804', 'AKOS027338677', 'CS-3281', 'NCGC00390570-01', 'AS-35169', 'HY-12291', 'HG-6-64-1;HG 6-64-1', 'A937058', 'BRD-K98762074-001-01-2', 'Z2568753069', 'HMSL 10017-101-1', 'HG-6-64-01;HG-6-64-1;HG 6-64-1', 'HG6-64-1', 'HG6-64-1', '1315329-43-1']	577.26646	4.859220000000004	positive	mcebio	pluskal_mce_1D2_F16_id
OFXAEWYLVPBGGU-UHFFFAOYSA-N	OFXAEWYLVPBGGU	CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1	CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1	CAM-IN-1	['CAM-IN-1', '251994-14-6', 'ICAM-1-IN-1', 'CHEMBL326271', '4-(4-bromophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide', 'SCHEMBL6438196', 'BDBM50105180', 'HY-U00003', 'AKOS040740286', 'CS-7225', 'MS-25772', '4-(4-Bromo-phenoxy)-thieno[2,3-c]pyridine-2-carboxylic acid methylamide', 'CAM-IN-1', 'ICAM-1-IN-1', '251994-14-6']	361.972461	2.8027500000000014	both	mcebio	pluskal_mce_1D2_F16_id
VAJGULUVTFDTAS-SFHVURJKSA-N	VAJGULUVTFDTAS	CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)C1(CO)c1ccccc1	CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@]1(CO)c1ccccc1	GLPG0492 R enantiomer	['GLPG0492 R enantiomer', 'GLPG0492 (R enantiomer)', '1215085-93-0', 'GLPG0492 R-Enantiomer', '4-[(4R)-4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile', 'GLPG0492-R-enantiomer', 'SCHEMBL2024404', 'CHEMBL2178101', 'VAJGULUVTFDTAS-SFHVURJKSA-N', 'DTXSID801111678', 'HY-18102A', 'AKOS030526326', 'NCGC00485913-01', '(r)-4-[2,5-dioxo-4-hydroxymethyl-3-methyl-4-phenylimidazolidin-1-yl]-2-trifluoromethylbenzonitrile', 'MS-26465', 'F85144', 'A907683', '4-[(4R)-4-(Hydroxymethyl)-3-methyl-2,5-dioxo-4-phenyl-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile', 'GLPG-0492 R enantiomer', 'GLPG0492 R enantiomer', 'GLPG0492 (R enantiomer)', '1215085-93-0']	389.098726	2.3185400000000005	negative	mcebio	pluskal_mce_1D2_F16_id
XGOXPTXOQXHIDL-UHFFFAOYSA-N	XGOXPTXOQXHIDL	O=C(O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1	O=C(O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1	4-(cyclohexylsulfamoyl)benzoic acid	['4-(cyclohexylsulfamoyl)benzoic acid', '6314-70-1', 'NSC23005', '4-(N-cyclohexylsulfamoyl)benzoic acid', 'NSC 23005', '4-[(Cyclohexylamino)sulfonyl]benzoic acid', '4-Cyclohexylsulfamoyl-benzoic acid', 'NSC23005 free acid?', 'Oprea1_448078', 'MLS000070179', 'CHEMBL1537813', 'SCHEMBL16197620', 'DTXSID30281769', 'XGOXPTXOQXHIDL-UHFFFAOYSA-N', 'HMS2479F20', 'p-(Cyclohexylsulfamoyl)benzoic acid', 'BCP24806', 'EX-A1227', 'NSC-23005', 'AKOS000165940', 'AC-35408', 'SMR000011719', 'TS-08841', '4-[(Cyclohexylamino)sulfonyl]benzoic acid #', 'G69586', 'A935038', '1796596-46-7', 'NSC23005 (sodium)', 'NSC23005 Sodium', 'NSC 23005 sodium', 'Sodium;4-(cyclohexylsulfamoyl)benzoate', 'sodium 4-(N-cyclohexylsulfamoyl)benzoate', '4-[(Cyclohexylamino)sulfonyl]benzoic acid sodium salt', 'EX-A1226', 'WWC59646', 'AKOS030210954', 'CS-6058', 'AC-35407', 'HY-100791', 'D84024', 'A935037', '4-(cyclohexylsulfamoyl)benzoic acid', 'NSC23005 (sodium)', '1796596-46-7']	283.087829	1.83308	negative	mcebio	pluskal_mce_1D2_F16_id
OYSKUZDIHNKWLV-PRUAPSLNSA-N	OYSKUZDIHNKWLV	CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC	Clindamycin palmitate	['Clindamycin palmitate', 'clindamycin 2-palmitate', '36688-78-5', 'UNII-C501Z28AFG', 'C501Z28AFG', '[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate', 'L-threo-alpha-D-Galacto-octopyranoside, 4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-2-hexadecanoate, (2S-trans)-', 'Methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-l-2-pyrrolidinecarboxamido)-1-thio-l-threo-alpha-D-galacto-octopyranoside 2-palmitate', 'clindamycin-palmitate', 'CHEMBL1201289', 'DTXSID20190134', 'CHEBI:135866', 'C21594', 'AB01275479-01', 'Q27275195', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-2-HEXADECANOATE, (2S-TRANS)-', 'METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(1-METHYL-TRANS-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE 2-PALMITATE', 'GF245000', '25507-04-4', 'Clindamycin palmitate (hydrochloride)', 'Clindamycin palmitate HCl', 'CLINDAMYCIN PALMITATE HYDROCHLORIDE', 'Cleocin Pediatric', 'Clindamycin 2-palmitate hydrochloride', 'VN9A8JM7M7', 'DTXSID3048734', 'U-25,179 E', '25507-04-4 (palmitate HCl)', 'NSC-759141', 'U-25179E', 'U-25179-E', '(2R,3r,4s,5r,6r)-6-((1s,2s)-2-chloro-1-((2s,4r)-1-methyl-4-propylpyrrolidine-2-carboxamido)propyl)-4,5-dihydroxy-2-(methylthio)tetrahydro-2h-pyran-3-yl palmitate', '(2R,3R,4S,5R,6R)-6-((1S,2S)-2-chloro-1-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)propyl)-4,5-dihydroxy-2-(methylthio)tetrahydro-2H-pyran-3-yl palmitate hydrochloride', '[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate;hydrochloride', 'UNII-VN9A8JM7M7', 'NCGC00185773-02', 'U 25179E', 'Cleocin pediatric (TN)', 'SCHEMBL41416', 'Clindamycin palmitate hydrochloride [USAN:USP:JAN]', 'CHEMBL1200632', 'DTXCID0028660', 'NIOSH/GF2450000', 'CHEBI:34647', 'HY-B1454', 'Tox21_113175', 'MFCD09752824', 'AKOS030242182', 'CCG-270385', 'NSC 759141', 'AS-58470', 'Clindamycin-2-palmitate, monohydrochloride', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside 2-palmitate monohydrochloride', 'CAS-25507-04-4', 'CS-0013162', 'GF24500000', 'Clindamycin palmitate hydrochloride (JAN/USP)', 'D01990', 'F20748', 'CLINDAMYCIN PALMITATE HYDROCHLORIDE [JAN]', 'CLINDAMYCIN PALMITATE HYDROCHLORIDE [MART.]', 'CLINDAMYCIN PALMITATE HYDROCHLORIDE [USAN]', 'CLINDAMYCIN PALMITATE HYDROCHLORIDE [VANDF]', 'CLINDAMYCIN PALMITATE HYDROCHLORIDE [USP-RS]', 'CLINDAMYCIN PALMITATE HYDROCHLORIDE [WHO-DD]', 'J-016026', 'Q27291919', 'CLINDAMYCIN PALMITATE HYDROCHLORIDE [ORANGE BOOK]', 'CLINDAMYCIN PALMITATE HYDROCHLORIDE [USP MONOGRAPH]', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-2-HEXADECANOATE, MONOHYDROCHLORIDE, (2S-TRANS)-', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-2-hexadecanoate, monohydrochloride, (2S-trans)-', 'METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(1-METHYL-TRANS-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE 2-PALMITATE MONOHYDROCHLORIDE', 'Clindamycin palmitate', 'Clindamycin palmitate (hydrochloride)', '25507-04-4']	662.409536	6.421700000000006	positive	mcebio	pluskal_mce_1D2_F16_id
WQSHHAVECQJKLX-UHFFFAOYSA-N	WQSHHAVECQJKLX	O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1	O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1	796-42-9	"['796-42-9', 'AS8351', 'AS-8351', 'MLS002702858', 'NSC51355', 'AS 8351', '2- HYDROXY-1-NAPHTHALDEHYDE-ISONICOTINOYLHYDRAZONE', 'CBDivE_006818', ""N'-[(2-hydroxynaphthalen-1-yl)methylidene]pyridine-4-carbohydrazide"", 'CHEMBL1698529', 'AKOS016868139', 'NCI60_004242', 'PD064915', 'PD087472', 'SMR001495738', '2-hydroxy-1-naphthaldehyde isonicotinoyl hydrazone', ""N'-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyridine-4-carbohydrazide"", '796-42-9', 'AS8351', '796-42-9']"	291.100777	1.7040499999999998	both	mcebio	pluskal_mce_1D2_F16_id
RSWGJHLUYNHPMX-ONCXSQPRSA-N	RSWGJHLUYNHPMX	CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1	ABIETIC ACID	['ABIETIC ACID', '514-10-3', 'Sylvic acid', 'Abietate', 'l-Abietic acid', 'Rosin Acid', '7,13-Abietadien-18-oic acid', 'Kyselina abietova', '13-Isopropylpodocarpa-7,13-dien-15-oic acid', 'CCRIS 3183', 'Abietic acid, technical', 'Abietinic acid', 'EINECS 208-178-3', 'NSC 25149', 'UNII-V3DHX33184', '(-)-Abietic acid', 'CHEBI:28987', 'AI3-17273', 'Abieta-7,13-dien-18-oic acid', 'V3DHX33184', 'MFCD03423567', 'NSC-25149', '(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid', '8050-09-7', '1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-', 'DTXSID7022047', 'NSC25149', 'Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-', 'NCGC00166273-01', '(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid', 'abieta-7,13-dien-18-oate', 'Kyselina abietova [Czech]', 'Abietic acid dimer', '(1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid', '(1R,4AR,4BR,10AR)-1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-1-PHENANTHRENECARBOXYLIC ACID', '15522-12-0', 'Abietic Acid, >95%', 'Colophonium', 'Kolophonium', 'Highrosin', 'Shiragiku rosin', 'Yellow resin', 'Rondis R', 'WW Wood rosin', 'Rosin WW', 'Hongkong rosin WW', 'Levamisole resinate', 'AbietinsA currencyure', 'Rosin [USP]', 'Bandis G100', 'Abietic acid, 90%', 'Caswell No. 667', 'Abietic Acid, 75%', 'BALS 3A', 'DSSTox_CID_2047', 'ABIETIC ACID [MI]', 'ABIETIC ACID [INCI]', 'DSSTox_RID_82575', 'DSSTox_GSID_47831', 'SCHEMBL28888', 'CHEMBL71893', 'Podocarpa-7, 13-isopropyl-', 'DTXCID202047', 'EM 3', 'UNII-88S87KL877', 'RSWGJHLUYNHPMX-ONCXSQPRSA-', 'BCP14376', 'EINECS 232-475-7', 'Tox21_112386', 'BDBM50442901', 'KE 709', 'NSC154789', 'Podocarpa-7, 13-isopropyl-, dimer', 's5122', 'AKOS016036412', '88S87KL877', 'Abietic acid, technical, ~75% (GC)', 'CCG-267495', 'EPA Pesticide Chemical Code 067205', 'LMPR0104050001', 'NSC-154789', '(5beta)-abieta-7,13-dien-18-oic acid', '1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl- )-', '1ST40139', 'AS-35301', 'NCI60_002007', '13-isopropyl-podocarpa-13-dien-15-oicacid', 'NS00075578', '10248-55-2', 'C06087', 'EC 232-475-7', 'EN300-1699654', 'A871292', 'Q321068', 'WLN: L B666 EU GUTJ A1 EY1&1 KVQ K1', 'C32BF2BB-9F97-4AF5-8F5E-06BC0EA97E83', 'F8881-8980', 'Z1954802293', 'Abietic acidColeonol; colforsina; colforsine; colforsinum; Boforsin', '1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R-(1ALPHA,4ABETA,4BALPHA,10A.ALPHA)).-', '1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl-)-', '1-Phenanthrenecarboxylic acid,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-', 'A9H', 'InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1', 'ABIETIC ACID', 'Abietic acid', '514-10-3']	302.22458	5.206200000000004	missing	mcebio	pluskal_mce_1D2_F16_id
KQQLBXFPTDVFAJ-UHFFFAOYSA-N	KQQLBXFPTDVFAJ	CC(=O)Nc1nccc(Oc2ccc3c(c2C)nc(Nc2c(F)cc(F)cc2)n3C)c1	CC(=O)Nc1nccc(Oc2ccc3c(c2C)nc(Nc2c(F)cc(F)cc2)n3C)c1	CHZ868	['CHZ868', '1895895-38-1', 'CHZ-868', 'N-[4-[2-(2,4-difluoroanilino)-1,4-dimethylbenzimidazol-5-yl]oxypyridin-2-yl]acetamide', 'CHZ 868', 'SCHEMBL20548035', 'CHEBI:90828', 'CHZ-868;CHZ 868', 'BCP19574', 'EX-A1610', 'VAD89538', 'AKOS032960476', 'CS-6363', 'AC-33597', 'HY-18960', 'MS-27432', 'Q27162807', 'N-(4-{[2-(2,4-difluoroanilino)-1,4-dimethyl-1H-benzimidazol-5-yl]oxy}pyridin-2-yl)acetamide', 'N-[4-({2-[(2,4-difluorophenyl)amino]-1,4-dimethyl-1,3-benzodiazol-5-yl}oxy)pyridin-2-yl]acetamide', 'N-[4-[2-[[2,4-bis(fluoranyl)phenyl]amino]-1,4-dimethyl-benzimidazol-5-yl]oxypyridin-2-yl]ethanamide', 'CHZ868', 'CHZ868', '1895895-38-1']	423.150681	2.4994400000000008	both	mcebio	pluskal_mce_1D2_F17_id
KXDROGADUISDGY-UHFFFAOYSA-N	KXDROGADUISDGY	NC(=NCc1ccccc1)NC(=O)c1c(N)nc(N)c(Cl)n1	NC(=NCc1ccccc1)NC(=O)c1c(N)nc(N)c(Cl)n1	Benzamil	"['Benzamil', '2898-76-2', 'Benzylamiloride', '3,5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide', 'N-(N-Benzylamidino)-3,5-diamino-6-chloropyrazine carboxamide', ""3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide"", 'GNF-Pf-192', 'CHEMBL212579', 'CHEBI:34558', '04659UUJ94', 'N-(benzylamidino)-3,5-diamino-6-chloropyrazinecarboxamide', 'BenzamilHCl', 'UNII-04659UUJ94', 'Prestwick0_000657', 'Prestwick1_000657', 'Prestwick2_000657', 'Prestwick3_000657', 'Spectrum3_001823', 'Lopac-B-2417', 'BENZAMILHYDROCHLORIDE', '3,5-Diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)pyrazinecarboxamide', 'Lopac0_000211', 'BSPBio_000693', 'BSPBio_001580', 'BSPBio_003465', 'KBioGR_000300', 'KBioSS_000300', 'DivK1c_001001', 'SCHEMBL412783', 'SPBio_002614', 'BPBio1_000763', 'GTPL4145', 'BDBM81819', 'KBio1_001001', 'KBio2_000300', 'KBio2_002868', 'KBio2_005436', 'KBio3_000599', 'KBio3_000600', 'KBio3_002969', 'DTXSID90183179', 'NINDS_001001', 'Bio1_000361', 'Bio1_000850', 'Bio1_001339', 'Bio2_000300', 'Bio2_000780', 'HMS1361O22', 'HMS1791O22', 'HMS1989O22', 'HMS2090F10', 'AMY40931', 'BCP29493', 'EX-A4167', 'HY-B1546', 'AKOS027382092', 'CCG-204306', 'NSC_108107', 'SDCCGSBI-0050199.P002', 'IDI1_001001', 'IDI1_034050', 'Pyrazinecarboxamide, 3,5-diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)-', 'SMP1_000301', 'NCGC00015147-01', 'NCGC00015147-02', 'NCGC00015147-03', 'NCGC00015147-04', 'NCGC00015147-05', 'NCGC00015147-06', 'NCGC00015147-07', 'NCGC00015147-08', 'NCGC00015147-09', 'NCGC00015147-11', 'NCGC00162093-01', 'NCGC00162093-02', 'NCGC00162093-03', 'NCGC00162093-04', 'Benzyl Amiloride;161804-20-2(HCl)', 'TS-09152', 'CAS-2898-76-2', 'CAS_1937-37-7', 'CS-0013409', 'Q4890749', 'BRD-K87158025-001-01-6', 'BRD-K87158025-003-01-2', 'BRD-K97688263-001-02-9', 'BRD-K97688263-003-04-1', ""3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloro-pyrazine-2-carboxamide"", '(NE)-3,5-diamino-N-[amino-(benzylamino)methylene]-6-chloro-pyrazine-2-carboxamide', '2-PYRAZINECARBOXAMIDE, 3,5-DIAMINO-6-CHLORO-N-(IMINO((PHENYLMETHYL)AMINO)METHYL)-', '3,5-diamino-6-chloro-N-{amino[(phenyl-methyl)amino]-methylene}pyrazinecarboxamide', 'Pyrazinecarboxamide,3,5-diamino-6-chloro-N-[imino[(phenylmethyl)amino]methyl]-', '2-Pyrazinecarboxamide, 3,5-diamino-N-[(1E)-amino[(phenylmethyl)amino]methylene]-6-chloro-, monohydrochloride', ""3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide."", '161804-20-2', 'Benzamil (hydrochloride)', 'Benzamil hydrochloride', 'Benzamil HCl', 'Benzylamiloride hydrochloride', 'Benzamil*HCl', 'Benzylamiloride (hydrochloride)', 'N-(Benzylamidino)-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride', '3,5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide hydrochloride', 'I7L324A070', ""3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;hydrochloride"", '2-Pyrazinecarboxamide, 3,5-diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)-, hydrochloride (1:1)', '3,5-diamino-6-chloro-N-[imino[(phenylmethyl)amino]methyl]-2-pyrazinecarboxamide, monohydrochloride', 'SMR000326882', 'SR-01000075711', 'Prestwick_985', 'MLS000860024', 'MLS002153339', 'MLS002153937', 'SPECTRUM2300179', 'SCHEMBL9464171', 'CHEMBL1256878', 'UNII-I7L324A070', 'HY-B1546A', 'DTXSID601017145', 'HMS1570C15', 'BCP20263', 'EX-A1706', 'Tox21_500211', 'AKOS024457593', 'CCG-220657', 'CCG-221515', 'CS-7692', 'LP00211', 'NCGC00093683-01', 'NCGC00093683-02', 'NCGC00093683-03', 'NCGC00093683-04', 'NCGC00178271-01', 'NCGC00178271-02', 'NCGC00260896-01', 'AC-33607', 'MS-25569', 'B-160', 'EU-0100211', 'B 2417', 'J-009861', 'J-017341', 'SR-01000075711-1', 'SR-01000075711-4', 'Q27280550', ""3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;hydrochloride."", '3,5-DIAMINO-N-(N-BENZYLCARBAMIMIDOYL)-6-CHLOROPYRAZINE-2-CARBOXAMIDE HCL', '(E)-3,5-diamino-N-(amino(benzylamino)methylene)-6-chloropyrazine-2-carboxamide hydrochloride', 'Benzamil', 'Benzamil (hydrochloride)', '161804-20-2']"	319.094836	-0.3315399999999996	positive	mcebio	pluskal_mce_1D2_F17_id
OZBAVEKZGSOMOJ-MIUGBVLSSA-N	OZBAVEKZGSOMOJ	COc1c(OC2OC(CO)C(O)C(O)C2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1	Glycitin	"['Glycitin', '40246-10-4', 'Glycitein 7-O-glucoside', 'Glycitein 7-O-beta-glucoside', 'G2S44P62XC', '3-(4-hydroxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside', '3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', '3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl .beta.-D-glucopyranoside', 'UNII-G2S44P62XC', 'Glycitein-7-beta-O-glucoside', 'BIDD:ER0468', ""4',7-dihydroxy-6-methoxyisoflavone-7-d-glucoside"", 'GLYCITIN [USP-RS]', '4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-', 'SCHEMBL62443', 'CHEBI:80373', 'DTXSID80193227', 'HY-N0012', 'MFCD00800711', 's3825', 'AKOS015892761', 'AC-6047', 'CCG-269194', '4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-', 'GLYCITEIN 7-O-.BETA.-GLUCOSIDE', 'GLYCITEIN-7-.BETA.-O-GLUCOSIDE', '1ST40143', ""4',7-Dihydroxy 6-methoxyisoflavone 7-O-glucoside"", 'A825006', 'Q27149383', 'GLYCITIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]', 'Glycitin, United States Pharmacopeia (USP) Reference Standard', '3-(4-hydroxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '3-(4-hydroxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', '7-(?-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one; Glycitein 7-O-glucoside; Glycitein 7-O-?-glucoside; Glycitein-7-?-O-glucoside; Glycitin', 'Glycitein 7-O-b-glucoside', 'Glycitein-7-b-O-glucoside', 'Glycitein 7-O-β-glucoside', 'Glycitin', 'Glycitin', '40246-10-4']"	446.121297	-0.9428799999999986	both	mcebio	pluskal_mce_1D2_F17_id
YDCMWLQSPFTWCS-UHFFFAOYSA-N	YDCMWLQSPFTWCS	CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N	CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N	3248-93-9	['3248-93-9', 'Fuchsine Base', 'Rosaniline base', 'Solvent Red 41', 'C.I. Solvent Red 41', 'MAGENTA BASE', '4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline', 'C.I. Basic Violet 14, free base', 'CI Solvent Red 41', 'CI 42510B', 'rosanilin free base', 'CI Basic Violet 41, free base', 'CHEMBL220998', 'CHEBI:87666', 'Waxoline Red A', '4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline', '4-((4-Aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-2-methylbenzenamine', 'Benzenamine, 4-((4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-2-methyl-', 'para-Rosaniline', 'Fuchsive base', 'I8F3948441', '4-((4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl)-2-methylaniline', 'Fuchsin (basic)', 'Fuchsine HF Base', 'Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-', 'C.I. 42510 acetate', '4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methyl-aniline', 'NSC5006', 'NSC10466', 'C.I. Solvent Red 41, monoacetate', 'HSDB 2955', 'NCGC00166015-01', 'EINECS 221-832-2', 'BRN 2814815', 'basic-fuchsin', 'UNII-I8F3948441', 'NCIMech_000176', 'o-Toluidine, 4-((p-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-', 'Neuro_000040', 'MAGENTA BASE [HSDB]', '2,4-Xylidine, alpha(sup 4)-(p-aminophenyl)-alpha(sup 4)-(4-imino-2,5-cyclohexadien-1-ylidene)-', 'SCHEMBL238220', 'CHEMBL4303311', 'DTXSID0043844', 'SCHEMBL14948114', 'YDCMWLQSPFTWCS-UHFFFAOYSA-N', 'BBL034707', 'BDBM50206428', 'CCG-35316', 'STL280466', '4-((4-aminophenyl)(4-iminocyclohexa-2,5-dien-1- ylidene)methyl)-o-toluidine', '4-((4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl)-o-toluidine', 'AKOS022127403', 'NCGC00166015-02', 'NCI60_042092', 'DB-048226', 'C.I. Basic Violet 14- free base (parent)', 'NS00003498', 'A821298', 'Q27159811', 'F8880-7574', '4-((4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline', '4-[(4-amino-phenyl)-(4-imino-cyclohexa-2,5-dienylidene)-methyl]-2-methyl-phenylamine', '4-[(4-aminophenyl)-(4-azanylidene-3-methyl-cyclohexa-2,5-dien-1-ylidene)methyl]aniline', '4-[(4-aminophenyl)-(4-imino-3-methyl-1-cyclohexa-2,5-dienylidene)methyl]aniline', 'Benzenamine, 4-[ (4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-', 'Benzenamine,4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-', 'O-TOLUIDINE, 4-((P-AMINOPHENYL)(4-IMINO-2,5-CYCLOHEXADIEN-1- YLIDENE)METHYL)-', '2,4-XYLIDINE, .ALPHA.(SUP 4)-(P-AMINOPHENYL)-.ALPHA.(SUP 4)-(4- IMINO-2,5-CYCLOHEXADIEN-1-YLIDENE)-', 'DTXSID80859518', 'MFCD00055278', 'FT-0634748', '2-Methyl-4-[bis(4-aminophenyl)methylene]-2,5-cyclohexadiene-1-imine', '632-99-5', 'Fuchsine base (monohydrochloride)', 'Basic violet 14', 'Fuchsin basic', 'Basic fuchsin', 'Fuchsin', 'Rosaniline', 'Fuchsine', 'MAGENTA', 'Basic fuchsine', 'Basic magenta', 'C.I. Basic Violet 14', 'Fuchsin, basic', 'Magenta I', 'Rosaniline hydrochloride', 'Rose aniline', 'Rosaniline chloride', 'Rosanilinium chloride', 'Aizen magenta', 'Methyl fuchsin', 'Diamond Fuchsin', 'Mitsui Magenta', 'Diabasic magenta', 'Diamond fuchsine', 'Fuchsine A', 'Fuchsine G', 'Fuchsine N', 'Fuchsine Y', 'Fuchsine CS', 'Fuchsine HO', 'Magenta E', 'Magenta G', 'Magenta S', 'Magenta superfine', 'Fuchsine Crystals', 'Fuchsine RTN', 'Astra fuchsine B', 'Cerise B', 'Magenta DP', 'Magenta PN', 'Magenta Powder N', 'rosanilin', 'Calcozine magenta XX', 'Orient Basic Magenta', 'Calcozine fuchsine HO', 'Calcozine Magenta RTN', 'Magenta Large Crystals', 'CI Basic Violet 14', 'Rosaniline.HCl', 'Basic magenta E-200', 'CI 42510', 'Rosanilinium hydrochloride', 'C.I. 42510', '12418 Red', '58969-01-0', 'CI Basic Violet 14, monohydrochloride', 'C.I. Basic Violet 14 monohydrochloride', 'C.I. Basic Violet 14, monohydrochloride', 'NSC93739', '4-Amino-m-tolyl-bis(4-aminophenyl)methane chloride', '8UUC89LHB2', 'DTXSID6021246', 'CHEBI:87665', 'Aniline red', 'BASIC FUCHSIN HYDROCHLORIDE', 'NSC-10466', 'NSC-93739', '4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride', 'Magenta supertine', '4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride', '4-((4-Aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-2- methylbenzenamine monohydrochloride', 'Benzenamine,4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-, monohydrochloride', 'Benzeneamine, 4-((4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-2-methyl-, monohydrochloride', 'Magenta Super Fine', 'DTXCID101246', 'C-WR Violet 8', 'Calcozine Magenta RIN', 'Basic Fuchsine (VAN)', 'Magenta base monohydrochloride;Basic Fuchsin monohydrochloride;Rosaniline Base monohydrochloride', 'CAS-632-99-5', 'CCRIS 366', 'Violet zasadita 14 [Czech]', 'Violet zasadita 14', 'ROSANILINE HCl', 'Manufacture of magenta', 'HSDB 6192', 'Fuchsin, basic [USP]', 'WLN: L6Y DYJ AUYR DZ&R DZ C1& DUM &GH', 'EINECS 211-189-6', 'MFCD00012569', 'NSC 10466', 'NSC 93739', 'UNII-8UUC89LHB2', 'Fucsina', 'Fucsino', 'Rosaniline Dyes', 'AI3-18324', '2-Methyl-4,5-cyclohexadien-1-ylidene)methylene]dianiline hydrochloride', 'Benzenamine,5-cyclohexadien-1-ylidene)methyl]-2-methyl-, monohydrochloride', 'Magenta O', '2, .alpha.(sup4)-(p-aminophenyl)-.alpha.(sup4)-(4-imino-2,5-cyclohexadien-1-ylidene)-, monohydrochloride', '4-((4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl)-2-methylaniline hydrochloride', 'Benzenamine, 4-((4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-2-methyl-, hydrochloride (1:1)', 'Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-, hydrochloride (1:1)', 'Basic blue 14', 'Magenta I [Magenta (containing C.I. Basic Red 9)]', 'MAGENTA CRYSTALS', 'starbld0016617', 'Basic fuchsin, indicator', 'MAGENTA I [MI]', 'LOWACRYL VIOLET 14', '(4-(4-Aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride', '4-((4-Aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-2-methylbenzenamine HCl', 'SCHEMBL23402', 'Benzenamine, 4-((4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-2-methyl-, monohydrochloride', 'Basic Violet 14 hydrochloride', 'Fuchsine basic monohydrochloride', 'CHEMBL1979636', 'HY-B1539A', 'BASIC VIOLET 14 [INCI]', 'CI 42510 [INCI]', 'Tox21_112288', 'Tox21_202790', 'MFCD00081985', 'AKOS015902644', 'BASIC FUCHSIN, BIOLOGICAL STAIN', 'NCGC00260336-01', 'CS-0013370', 'CS-0169059', 'FT-0626556', 'C19252', 'E82121', 'F-7910', 'Q419167', '[4-[bis(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium;chloride', '4-((4-AMINO-3-ME-PH)(4-AMINO-PH)METHYLENE)-2,5-CYCLOHEXADIEN-1-IMINIUM CHLORIDE', '4-((4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride', '4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium chloride', '4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline;hydrochloride', 'Magenta base monohydrochloride; Basic Fuchsin monohydrochloride; Rosaniline Base monohydrochloride', '3248-93-9', 'Fuchsine base (monohydrochloride)', '632-99-5']	301.157898	3.318130000000001	positive	mcebio	pluskal_mce_1D2_F17_id
LOGJQOUIVKBFGH-YBEGLDIGSA-N	LOGJQOUIVKBFGH	CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)C2=Cc1cc2c(CCCC2)[nH]1	CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)/C2=C\c1cc2c(CCCC2)[nH]1	su6656	['su6656', 'SU 6656', '330161-87-0', 'SU-6656', '(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide', 'CHEMBL605003', 'MFCD10565928', '(Z)-N,N-dimethyl-2-oxo-3-((4,5,6,7-tetrahydro-1H-indol-2-yl)methylene)indoline-5-sulfonamide', '2,3-Dihydro-N,N-dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylene]-1H-indole-5-sulfonamide', 'N,N-dimethyl-2-oxo-3-((4,5,6,7-tetrahydro-1H-indol-2-yl)methylene)indoline-5-sulfonamide', '1240328-42-0', 'SR-01000076237', 'LOGJQOUIVKBFGH-YBEGLDIGSA-N', 'Lopac-S-9692', 'Lopac0_000979', 'MLS002153475', 'GTPL6044', 'EX-A584', 'HMS2232C04', 'HMS3229I04', 'HMS3263C19', 'HMS3648O08', 'HY-B0789', 'Tox21_500979', 'BDBM50307127', 'HSCI1_000124', 's7774', 'AKOS015994571', 'CCG-205059', 'CS-3943', 'DB08039', 'ES-0024', 'LP00979', 'SDCCGSBI-0050952.P003', 'NCGC00015981-01', 'NCGC00015981-02', 'NCGC00015981-03', 'NCGC00015981-04', 'NCGC00015981-05', 'NCGC00015981-06', 'NCGC00015981-09', 'NCGC00015981-12', 'NCGC00094279-01', 'NCGC00094279-02', 'NCGC00261664-01', '2-Oxo-3-[1-(4,5,6,7-tetrahydro-1H-indol-2-yl)-meth-(Z)-ylidene]-2,3-dihydro-1H-indole-5-sulfonic acid dimethylamide', 'AC-33135', 'BS167101', 'SMR001230828', 'EU-0100979', 'NS00069541', 'SU 6656, >=98% (HPLC)', 'S 9692', 'Q7394936', 'SR-01000076237-1', 'SR-01000076237-6', 'BRD-K97354755-001-01-5', 'SU6656 - CAS 330161-87-0', 'su6656', 'SU6656', '330161-87-0']	371.130363	1.9290400000000003	both	mcebio	pluskal_mce_1D2_F17_id
DXYUAIFZCFRPTH-UHFFFAOYSA-N	DXYUAIFZCFRPTH	COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1	COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1	Glycitein	"['Glycitein', '40957-83-3', ""7,4'-Dihydroxy-6-methoxyisoflavone"", '4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-', ""4',7-Dihydroxy-6-methoxyisoflavone"", '7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one', '7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one', '7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one', '92M5F28TVF', 'CHEMBL513024', 'CHEBI:34778', 'MFCD00016679', 'UNII-92M5F28TVF', 'GLYCITEIN [USP-RS]', 'SCHEMBL19720', 'BIDD:ER0470', 'Glycitein, analytical standard', '7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-4-one', 'Glycitein, >=97% (HPLC)', 'DTXSID40193960', 'HMS3886N16', 'BCP13270', 'HY-N0016', 'AC-998', 'BDBM50241530', 'LMPK12050104', 's9107', 'AKOS015892762', 'CCG-267294', '1ST40160', 'AS-71538', 'FT-0630616', 'NS00014840', 'A825364', 'Q-100465', 'Q3109347', '4-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-7-one', '7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4H-one', 'GLYCITEIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]', 'Glycitein, United States Pharmacopeia (USP) Reference Standard', '7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one; 7,4 inverted exclamation mark -Dihydroxy-6 methoxyisoflavone;Glycetein', ""7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one; 7,4'-Dihydroxy-6-methoxyisoflavone; Glycetein; Glycitein; Glycitin aglycon"", 'DB-049688', 'Glycetein', 'Glycitein', 'Glycitein', '40957-83-3']"	284.068473	1.5840199999999998	both	mcebio	pluskal_mce_1D2_F17_id
DJCVSFWGKYHMKH-YVMONPNESA-N	DJCVSFWGKYHMKH	O=C(O)C(S)=Cc1ccc(I)cc1	O=C(O)/C(S)=C/c1ccc(I)cc1	pd 150606	"['pd 150606', '179528-45-1', 'pd150606', '3-(4-Iodophenyl)-2-mercapto-(Z)-2-propenoic acid', 'PD-150606', 'PD 150,606', '(Z)-3-(4-iodophenyl)-2-mercaptoacrylic acid', '426821-41-2', 'CHEMBL366254', '3-(4-iodophenyl)-2Z-mercapto-2-propenoic acid', '(Z)-3-(4-Iodophenyl)-2-sulfanylprop-2-enoic acid', 'C9H7IO2S', 'SCHEMBL154940', 'SCHEMBL154942', ""4'-iodo-2-mercaptocinnamic acid"", 'DTXSID40431672', 'CHEBI:130910', 'BCP17762', 'EX-A4181', 'BDBM50466172', 'HB4018', 'AKOS024456503', 'CS-5952', '3-(4-Iodophenyl)-2-mercaptoacrylic acid', 'MS-24421', 'HY-100529', 'PD 150606?', 'PD-150,606', 'PD-150606;PD150606', 'G12925', 'PD 150606, >=97% (HPLC)', '(2Z )-3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid', '(Z)-3-(4-iodophenyl)-2-sulfanyl-prop-2-enoic acid', 'Q27224694', '3-(4-iodophenyl)-2-mercapto-2-propenoic acid', '(Z)-3-(4-Iodophenyl)-2-mercapto-2-propenoic acid', 'pd 150606', 'PD150606', '179528-45-1']"	305.921148	2.5917900000000005	missing	mcebio	pluskal_mce_1D2_F17_id
PDWZXKSZLRVSEH-UHFFFAOYSA-N	PDWZXKSZLRVSEH	Nc1nc(N(Cc2cccs2)C2CC2)cc(Cl)n1	Nc1nc(N(Cc2cccs2)C2CC2)cc(Cl)n1	LRE1	['LRE1', '1252362-53-0', '6-CHLORO-N4-CYCLOPROPYL-N4-(THIOPHEN-2-YLMETHYL)PYRIMIDINE-2,4-DIAMINE', 'LRE1-RU-0204277', '6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine', '6-Chloro-N~4~-Cyclopropyl-N~4~-[(Thiophen-2-Yl)methyl]pyrimidine-2,4-Diamine', 'RU-0204277', 'LRI', 'CHEMBL4876469', 'SCHEMBL19540930', 'GTPL10023', 'BDBM492902', 'CAC36253', '6-chloro-N4-cyclopropyl-N4-(2-thienylmethyl)-2,4-pyrimidinediamine', 'LRE1, >=98% (HPLC)', 'AKOS040741975', 'MS-23991', 'HY-100524', 'CS-0019660', 'G14214', 'US10981899, Example RU-0204277-LRE1', 'Q27462675', 'Z644183396', '6-chloro-N4-cyclopropyl-N4-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine', 'LRE1', 'LRE1', '1252362-53-0']	280.054945	2.1267700000000005	positive	mcebio	pluskal_mce_1D2_F17_id
RGAZVGZUBCFHRJ-UHFFFAOYSA-N	RGAZVGZUBCFHRJ	Cc1c(C(=O)Nc2cc(F)c(Oc3c4c(-c5ccccc5)c[nH]c4ncc3)cc2)c(=O)n(-c2ccc(F)cc2)n1C	Cc1c(C(=O)Nc2cc(F)c(Oc3c4c(-c5ccccc5)c[nH]c4ncc3)cc2)c(=O)n(-c2ccc(F)cc2)n1C	NPS-1034	['NPS-1034', '1221713-92-3', '1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide', 'N-(3-fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide', 'CHEMBL3810063', 'N-[3-fluoro-4-({3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl}oxy)phenyl]-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide', 'SCHEMBL1963111', 'BCP15998', 'WYB71392', 'NPS1034;NPS 1034', 'BDBM50172077', 'NPS-1034?', 's7669', 'AKOS032945148', 'CCG-270007', 'NCGC00481564-01', 'AC-31427', 'BS-14709', 'HY-100509', 'CS-0019643', 'C71836', 'Z2573745727', 'N-[3-fluoro-4-({3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl}oxy)phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide', 'S4K', 'NPS1034', 'NPS 1034', 'NPS-1034', 'NPS-1034', '1221713-92-3']	551.176896	4.837110000000004	positive	mcebio	pluskal_mce_1D2_F17_id
WOBPZFKXPCYOLU-ODLFYWEKSA-N	WOBPZFKXPCYOLU	O=C(O)c1c(Cl)ccc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)c1	O=C(O)c1c(Cl)ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)c1	4E2RCat	['4E2RCat', '432499-63-3', '5-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)-2-chlorobenzoic acid', '4E2RCat?', 'DTXSID401022540', 'MFCD03706106', 'NB-217', 'AT14170', 'CS-6204', 'NCGC00686697-01', 'BS-51906', 'PD103111', 'HY-100733', '(Z)-5-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)-2-chlorobenzoic acid', '1815599-51-9', '5-[5-[(Z)-(3-benzyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]-2-chloro-benzoic acid', 'Benzoic acid, 2-chloro-5-[5-[(Z)-[3-phenylmethyl-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]-', '4E2RCat', '4E2RCat', '432499-63-3']	455.005278	5.155450000000004	negative	mcebio	pluskal_mce_1D2_F17_id
SPAYLOCXFWJEBL-UHFFFAOYSA-N	SPAYLOCXFWJEBL	COc1c(OC)cc2CN(C(=O)c3c(Sc4c(Cl)cccc4Cl)cc(C(F)(F)F)[nH]c3=O)Cc2c1	COc1c(OC)cc2CN(C(=O)c3c(Sc4c(Cl)cccc4Cl)cc(C(F)(F)F)[nH]c3=O)Cc2c1	NRX-252262	['NRX-252262', '2438637-61-5', '2(1H)-one', '4-((2,6-Dichlorophenyl)thio)-3-(5,6-dimethoxy-', '4-((2,6-dichlorophenyl)thio)-3-(5,6-dimethoxyisoindoline-2-carbonyl)-6-(trifluoromethyl)pyridin-2(1H)-one', '4-((2,6-Dichlorophenyl)thio)-3-(5,6-dimethoxy- isoindoline-2-carbonyl)-6-(trifluoromethyl)pyridin- 2(1H)-one', '4-(2,6-Dichlorophenyl)sulfanyl-3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one', '4-[(2,6-dichlorophenyl)sulfanyl]-3-(5,6-dimethoxy-2,3-dihydro-1H-isoindole-2-carbonyl)-6-(trifluoromethyl)-1,2-dihydropyridin-2-one', 'EX-A5657', 'AKOS040759708', 'MS-30010', 'HY-111760', 'CS-0090796', 'G16675', 'isoindoline-2-carbonyl)-6-(trifluoromethyl)pyridin-', '4-[(2,6-dichlorophenyl)sulfanyl]-3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one', 'NRX-252262', 'NRX-252262', '2438637-61-5']	544.023818	5.565110000000003	both	mcebio	pluskal_mce_1D2_F18_id
PTHLEKANMPKYDB-UHFFFAOYSA-N	PTHLEKANMPKYDB	CCC(=O)c1c(O)cc(O)cc1O	CCC(=O)c1c(O)cc(O)cc1O	flopropione	"['flopropione', '2295-58-1', ""2',4',6'-Trihydroxypropiophenone"", '1-(2,4,6-trihydroxyphenyl)propan-1-one', 'Cospanon', 'Argobyl', 'Phloropropionone', 'Phloropropiophenone', 'Propiophloroglucine', 'Flopropion', 'Chlonarin', 'Ecapron', 'Gasstenon', 'Labroda', 'Labrodax', 'Supanate', 'Supazlun', '1-Propanone, 1-(2,4,6-trihydroxyphenyl)-', 'Labrodax supanate', 'Propionylphloroglucinol', 'Ephtanon', '2,4,6-Trihydroxypropiophenone', '1-(2,4,6-Trihydroxyphenyl)-1-propanone', 'RP 13907', 'NSC 97909', '13907 R. P.', ""PROPIOPHENONE, 2',4',6'-TRIHYDROXY-"", 'NSC-97909', '05V5NVB5Y1', 'DTXSID3045851', 'NCGC00094817-01', 'DTXCID1025851', 'Flopropiona', 'Flopropionum', 'Profenon', 'Flopropionum [INN-Latin]', 'Flopropiona [INN-Spanish]', 'CAS-2295-58-1', 'Flopropione [INN:DCF:JAN]', 'EINECS 218-942-8', 'BRN 2096799', 'UNII-05V5NVB5Y1', 'Gallepronin', 'Flopion', 'Spamorin', 'Spasmoril', 'Pasmus', 'AI3-36955', 'Phlopropiophenone', 'Ephtanon (TN)', 'propanoyl-phloroglucinol', 'Spectrum_000563', 'FLOPROPIONE [MI]', '1-Propanone,1-(2,4,6-trihydroxyphenyl)-', 'Spectrum2_000954', 'Spectrum3_000579', 'Spectrum4_000391', 'Spectrum5_001471', 'FLOPROPIONE [INN]', 'FLOPROPIONE [JAN]', '13907 R.P.', 'Flopropione (JP17/INN)', '2,6-Trihydroxypropiophenone', 'FLOPROPIONE [MART.]', 'SCHEMBL26316', 'BSPBio_001998', 'FLOPROPIONE [WHO-DD]', 'KBioGR_000941', 'KBioSS_001043', '3-08-00-03413 (Beilstein Handbook Reference)', 'DivK1c_000482', 'SPECTRUM1500629', 'SPBio_000948', ""2',6'-Trihydroxypropiophenone"", 'CHEMBL1605835', 'CHEBI:31614', 'HMS501I04', 'KBio1_000482', 'KBio2_001043', 'KBio2_003611', 'KBio2_006179', 'KBio3_001498', 'NINDS_000482', ""Propiophenone,4',6'-trihydroxy-"", 'HMS1921M05', 'HMS3652F21', 'HMS3885N13', 'Pharmakon1600-01500629', 'NSC97909', 'Tox21_111340', 'CCG-40074', 'MFCD00016456', 'NSC757392', 's4249', 'AKOS016357612', 'Tox21_111340_1', 'CS-8184', 'NSC-757392', 'IDI1_000482', 'NCGC00094817-02', 'NCGC00094817-03', 'NCGC00094817-05', 'AC-32766', 'SBI-0051564.P002', 'DB-019834', 'HY-100562', 'NS00027311', 'SW219253-1', 'T0887', 'D01259', 'D83820', 'AB00052131_02', 'A816445', 'SR-01000872776', 'Q5460218', 'SR-01000872776-1', '1-(2,4,6-trihydroxyphenyl)propan-1-one;Flopropione', 'BRD-K43383936-001-02-9', 'InChI=1/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H', 'FT-0609878', 'A16550', 'flopropione', 'Flopropione', '2295-58-1']"	182.057909	-0.0458399999999999	negative	mcebio	pluskal_mce_1D2_F18_id
BASFYRLYJAZPPL-UONOGXRCSA-N	BASFYRLYJAZPPL	c1ccc(C2CC2NC2CCNCC2)cc1	c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1	GSK-LSD1	"['GSK-LSD1', 'N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine', 'N-((1R,2S)-2-phenylcyclopropyl)piperidin-4-amine', '1431368-48-7', 'GSK-LSD1 2HCl', 'GSK-LSD-1', 'GTPL8241', 'CHEMBL4301645', 'SCHEMBL14880683', 'BDBM256459', '1431367-51-9', '1431368-48-7(free base)', 'AKOS030573682', 'GSK-LSD1, >=98% (HPLC)', 'NCGC00356416-07', 'HY-100546', 'CS-0019691', 'US9487512, 3', 'A900424', 'N-[(1r,2s)-2-phenylcyclopropyl]-4-piperidinamine', 'Q27077926', 'GSK LSD1 Dihydrochloride', '2102933-95-7', 'GSK-LSD1 (dihydrochloride)', 'GSK-LSD1 Dihydrochloride', '1821798-25-7', 'N-((1R,2S)-2-phenylcyclopropyl)piperidin-4-amine dihydrochloride', 'N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine;dihydrochloride', '1821798-25-7 (2HCl)', 'GSK LSD 1 dihydrochloride', 'GSK-LSD1 (hydrochloride)', 'CHEMBL4206770', 'EX-A629', 'CJD93395', 'MFCD28124398', 's7574', 'AKOS025147353', 'CCG-267368', 'CS-7913', 'HY-100546A', 'AC-35986', 'BS-15708', 'A926078', 'J-007746', 'J-690173', 'N-[(1R,2S)-2-Phenylcyclopropyl]-4-piperidinamine dihydrochloride', 'rel-N-[(1S,2R)-2-Phenylcyclopropyl]-4-piperidinamine dihydrochloride', ""(7R)-7-Ethyl-7-hydroxy-10H-1,3-dioxolo[4,5-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-8,11(7H,13H)-dione"", 'GSK-LSD1', 'GSK-LSD1 (dihydrochloride)', '2102933-95-7']"	216.162649	1.82939	positive	mcebio	pluskal_mce_1D2_F18_id
GTUIRORNXIOHQR-VIFPVBQESA-N	GTUIRORNXIOHQR	CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1	C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1	BTZ043	['BTZ043', '1161233-85-7', 'BTZ-043', 'Bzt043', 'UNII-G55ZH52P57', '2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one', 'MMV676603', 'SCHEMBL2488829', '(S)-2-(2-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one', '4H-1,3-Benzothiazin-4-one, 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-', 'BTZ-10526043', 'G55ZH52P57', '2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one', 'BTZ 043', 'GTUIRORNXIOHQR-VIFPVBQESA-N', '4H-1,3-BENZOTHIAZIN-4-ONE, 2-((2S)-2-METHYL-1,4-DIOXA-8-AZASPIRO(4.5)DEC-8-YL)-8-NITRO-6-(TRIFLUOROMETHYL)-', 'BTZ043-racemate', 'S1097_Selleck', 'PBTZ 169', 'CHEMBL1822872', 'GTPL13034', 'BTZ043?', 'DTXSID80151286', 'BCPP000312', 'EX-A1012', 'MFCD17215196', 'AKOS030526000', 'BCP9000457', 'CS-5635', 'AC-35368', 'AS-74893', 'BTZ 10526043', 'HY-13579', 'EN300-23853592', 'Q27278777', '[2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]azinic acid', '2-((2S)-2-METHYL-1,4-DIOXA-8-AZASPIRO(4.5)DECAN-8-YL)-8-NITRO-6-TRIFLUOROMETHYL-4H-1,3-BENZOTHIAZIN-4-ONE', 'BTZ-043;BTZ 043', 'BTZ043 - BTZ038 - BTZ044', 'BTZ043', 'BTZ043', '1161233-85-7']	431.076276	2.9708400000000017	positive	mcebio	pluskal_mce_1D2_F18_id
OMZCMEYTWSXEPZ-UHFFFAOYSA-N	OMZCMEYTWSXEPZ	C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	Canertinib	['Canertinib', '267243-28-7', 'CI-1033', 'Canertinib (CI-1033)', 'PD-183805', 'Canertinib free base', 'N-(4-(3-chloro-4-fluorophenylamino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide', 'N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide', 'C78W1K5ASF', 'CHEMBL31965', 'N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide', 'DTXSID8048943', 'CHEBI:61399', '267243-28-7 (free base)', 'N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-(morpholin-4-yl)propoxy)quinazolin-6-yl)prop-2-enamide', 'NCGC00182713-01', 'N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide', 'Canertinib [INN]', 'Canertinib [INN:BAN]', 'SN-26606', 'CI-1033(Canertinib)', 'UNII-C78W1K5ASF', 'CANETINIB', 'CANERTINIB [MI]', 'Caneritinib; CI-1033', 'CI-1033 (Canertinib)', 'CANERTINIB [WHO-DD]', 'SCHEMBL54837', 'MLS004774146', 'PD 183805 dihydrochloride', 'BDBM4779', 'cid_156414', 'GTPL5675', 'DTXCID1028869', 'EX-A078', 'OMZCMEYTWSXEPZ-UHFFFAOYSA-N', 'BCPP000301', 'HMS3244M17', 'HMS3244M18', 'HMS3244N17', 'BCP01790', 'Tox21_113361', 'NSC780019', 'NSC801011', 's1019', 'AKOS005145818', 'BCP9000481', 'BCP9000482', 'BCP9000525', 'CCG-269588', 'CS-0121', 'DB05424', 'NSC-780019', 'NSC-801011', 'SB16594', 'N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]prop-2-enamide', 'NCGC00182713-02', 'NCGC00182713-18', 'AS-56189', 'HY-10367', 'SMR003500789', 'PD0183805', 'CAS-267243-28-7', 'FT-0654215', 'NS00071801', 'A25038', 'EN300-6493001', 'Q5032274', 'Z166624030', '2-PROPENAMIDE, N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-(3-(4-MORPHOLINYL)PROPOXY)-6-QUINAZOLINYL)-', 'N-(4-(3-CHLORO-4-FLUOROPHENYL)AMINO)-7-(3-MORPHOLIN-4-YL)PROPOXY)QUINAZOLIN-6-YL)PROP-2-ENAMIDE', 'N-[4-(3-chloro-4-fluoro-phenyl-amino)-7-(3-morpholin-4-yl-propoxy)-quinazolin-6-yl]-acrylamide', 'PD183805', 'CI1033', 'Canertinib - CI-1033', 'EC-000.2258', 'CI-1033; PD-183805', 'Canertinib', 'Canertinib', '267243-28-7']	485.162996	2.3588400000000007	both	mcebio	pluskal_mce_1D2_F18_id
VZLFAVFWNOZVFM-ZDUSSCGKSA-N	VZLFAVFWNOZVFM	COCCn1c(NC(CO)c2cc(OC)c(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C	COCCn1c(N[C@@H](CO)c2cc(OC)c(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C	Sdz mks 492	['Sdz mks 492', '114606-56-3', 'SDZ-MKS 492', '8-[[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione', 'MKS-492', 'Sdz mks-492', '8-{[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione', 'mks492', 'DTXSID90921432', 'AKOS040737822', '(8-(1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl)amino)-3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl-1H-purine-2,6-dione', 'MS-27742', 'HY-100164', 'CS-0018160', 'F97606', '1H-Purine-2,6-dione, 8-((1-(3,4-dimethoxyphenyl)-2-hydroxyethyl)amino)-3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl-, (R)-', '8-{[1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]imino}-7-(2-methoxyethyl)-1,3-dimethyl-3,7,8,9-tetrahydro-1H-purine-2,6-dione', 'MKS 492', 'Sdz mks 492', 'SDZ-MKS 492', '114606-56-3']	433.196134	0.2540200000000012	both	mcebio	pluskal_mce_1D2_F18_id
UORKIKBNUWJNJF-UHFFFAOYSA-N	UORKIKBNUWJNJF	O=C1C=CC(=O)c2c3ccc4ccccc4c3ccc12	O=C1C=CC(=O)c2c3ccc4ccccc4c3ccc12	1,4-Chrysenequinone	['1,4-Chrysenequinone', 'Chrysene-1,4-dione', '100900-16-1', '1,4-Chrysenedione', '1-4-CHRYSENEQUINONE', 'Chrysene-1,4-quinone', 'CHEMBL421215', 'Prestwick_898', '1,4-Chrysenedione #', 'Prestwick0_000615', 'Prestwick1_000615', 'Prestwick2_000615', 'Prestwick3_000615', 'BSPBio_000550', 'SCHEMBL893374', 'SPBio_002769', 'BPBio1_000606', '1,4-dihydrochrysene-1,4-dione', 'CHEBI:94533', 'DTXSID90143571', 'GLXC-26778', 'HMS1569L12', 'HMS2096L12', 'BDBM50107004', 'MFCD00009941', 'AKOS027320075', 'NCGC00016967-01', 'NCGC00016967-02', 'DB-005067', 'HY-111441', 'C2214', 'CAS-100900-16-1', 'CS-0040835', 'NS00014592', 'D89496', 'SR-01000872668', 'J-000250', 'SR-01000872668-1', 'BRD-K18812295-001-01-5', 'Q27166376', 'FT-0642436', '1,4-Chrysenequinone', '1,4-Chrysenequinone', '100900-16-1']	258.06808	2.961940000000001	missing	mcebio	pluskal_mce_1D2_F18_id
DKSVBVKHUICELN-UHFFFAOYSA-N	DKSVBVKHUICELN	CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2	CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2	Vapendavir	['Vapendavir', '439085-51-5', 'BTA798', 'Vapendavir [INN]', '3-Ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzo[d]isoxazole', 'Q8LVL5Z68H', 'BTA-798', '1,2-Benzisoxazole, 3-ethoxy-6-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]-', '3-Ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)-1,2-benzoxazole', '3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole', '3-Ethoxy-6-{2-[1-(6-Methylpyridazin-3-Yl)piperidin-4-Yl]ethoxy}-1,2-Benzoxazole', 'UNII-Q8LVL5Z68H', 'SCHEMBL423752', 'CHEMBL2062774', 'DTXSID40195984', 'DKSVBVKHUICELN-UHFFFAOYSA-N', 'GLXC-25535', 'BCP23992', 'MFCD18633281', 'AKOS025396069', 'HY-106254', 'BTA-798; BTA798; BTA 798', 'CS-0025433', 'F18154', 'Q27287117', '3-Ethoxy-6-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]-1,2-benzisoxazole', '3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]-1,2-benzoxazole', '3-Ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzisoxazole', 'BT8', '1198151-75-5', 'Vapendavir (diphosphate)', 'HLB8GQZ6FB', '3-ethoxy-6-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]-1,2-benzisoxazole diphosphate', '1,2-Benzisoxazole, 3-ethoxy-6-(2-(1-(6-methyl-3-pyridazinyl)-4-piperidinyl)ethoxy)-, phosphate (1:2)', '3-Ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzo[d]isoxazole bis(phosphate)', '3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid', '6-(2-(1-(6-Methyl-3-pyridazinyl)-4-piperidinyl)ethoxy)-3-ethoxy-1,2-benzisoxazole bis-dihydrogenphosphate salt (1:2)', 'BTA798 diphosphate', 'Vapendavir diphosphate', 'UNII-HLB8GQZ6FB', 'Vapendavir phosphate salt', 'VAPENDAVIR PHOSPHATE', 'SCHEMBL19467475', 'HY-106254A', 'CS-0107795', 'BTA798 (diphosphate)', 'Vapendavir', 'Vapendavir (diphosphate)', '1198151-75-5']	382.200491	2.2218599999999995	positive	mcebio	pluskal_mce_1D2_F18_id
PZUJQWHTIRWCID-HXUWFJFHSA-N	PZUJQWHTIRWCID	CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1	CC(C)(Cc1cc2ccccc2cc1)NC[C@@H](O)COc1c(C#N)c(Cl)ccc1	NPS-2143	['NPS-2143', '284035-33-2', 'NPS 2143', 'SB-262470', '(+)-NPS-2143', 'SB262470', 'CHEMBL180672', 'Z25PJ77W7V', '2-CHLORO-6-[(2R)-3-[[1,1-DIMETHYL-2-(2-NAPHTHALENYL)ETHYL]AMINO]-2-HYDROXYPROPOXY]BENZONITRILE', 'SB-262470A', 'NPS-2143(SB 262470A )', 'Benzonitrile, 2-chloro-6-((2R)-3-((1,1-dimethyl-2-(2-naphthalenyl)ethyl)amino)-2-hydroxypropoxy)-', 'UNII-Z25PJ77W7V', '2-Chloro-6-((2R)-3-((1,1-dimethyl-2-(2-naphthalenyl)ethyl)amino)-2-hydroxypropoxy)benzonitrile', '2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile', '2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile', 'YP1', 'GTPL716', 'SCHEMBL13597018', 'DTXSID10426075', 'EX-A017', 'BCPP000077', 'BCP02421', 'BDBM50161093', 'MFCD04113010', 's2633', 'AKOS025401886', 'CCG-268751', 'CS-0319', 'DB05695', 'SB 262470A', 'NCGC00344510-01', 'NCGC00344510-02', '(R)-2-chloro-6-(2-hydroxy-3-((2-methyl-1-(naphthalen-2-yl)propan-2-yl)amino)propoxy)benzonitrile', 'AC-26854', 'HY-10007', 'MS-27036', 'NPS-2143 (SB262470)', 'NS00069698', 'SW219455-1', 'Q20707377', '(R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)propan-2-ylamino)propoxy)benzonitrile', '2-Chloro-6-[((2R)-3-([1,1-dimethyl-2-(2-naphthalenyl)ethyl]-amino)-2-hydroxypropyl)oxy]benzonitrile hydrochloride', '2-Chloro-6-[(R)-3-(1,1-dimethyl-2-naphthalen-2-yl-ethylamino)-2-hydroxy-propoxy]-benzonitrile', 'NPS2143', 'SB 262470', 'NPS-2143 - SB-262470', '2-[(R)-2-Hydroxy-3-[1,1-dimethyl-2-(2-naphthyl)ethylamino]propoxy]-6-chlorobenzonitrile', 'NPS-2143', 'NPS-2143', '284035-33-2']	408.160456	3.715230000000002	both	mcebio	pluskal_mce_1D2_F18_id
JTSLALYXYSRPGW-UHFFFAOYSA-N	JTSLALYXYSRPGW	N#Cc1ccc(-c2cc3c(nc2)[nH]cc3NC(=O)c2cnccc2)cc1	N#Cc1ccc(-c2cc3c(nc2)[nH]cc3NC(=O)c2cnccc2)cc1	1093222-27-5	['1093222-27-5', 'Pim1/AKK1-IN-1', 'N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide', 'N-[5-(4-Cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinecarboxamide', 'Pim1 AKK1-IN-1', 'LKB1/AAK1 dual inhibitor', 'CHEMBL516312', 'VC-2275', 'N-(5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)nicotinamide', 'LKB1', 'SCHEMBL19385563', 'DTXSID50659587', 'BCP27625', 'EX-A2793', 'BDBM50273541', 'AKOS030526246', 'BCP9000973', 'CS-0342', 'NCGC00378633-01', 'HY-10371', 'MS-25165', 'F83701', 'A927453', 'Q27462573', 'LKB1/AAK1 dual inhibitor; MDK-2275; MDK 2275; MDK2275', 'LKB', 'LKB1 (AAK1 dual inhibitor)', 'MDK-2275', 'LKB1/AAK1 dual inhibitor;3-Pyridinecarboxamide, N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-', '1093222-27-5', 'Pim1/AKK1-IN-1', '1093222-27-5']	339.11201	2.4504100000000006	both	mcebio	pluskal_mce_1D2_F18_id
RYJXBGGBZJGVQF-UHFFFAOYSA-N	RYJXBGGBZJGVQF	C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1	C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1	VERALIPRIDE	['VERALIPRIDE', '66644-81-3', 'Agreal', 'Agradil', 'Veralipride [INN]', 'LIR 1660', 'DTXSID6046268', 'N-((1-Allylpyrrolidin-2-yl)methyl)-2,3-dimethoxy-5-sulfamoylbenzamide', 'Veralipride (INN)', 'S7064109UD', 'NCGC00160642-01', 'Benzamide,5-(aminosulfonyl)-2,3-dimethoxy-N-[[1-(2-propenyl)-2-pyrrolidinyl]methyl]-', '(+/-)-Veralipride;LIR166', 'Veraliprida', 'Veralipridum', 'Veralipridum [INN-Latin]', 'Veraliprida [INN-Spanish]', 'Velaripride', 'UNII-S7064109UD', 'EINECS 266-435-5', 'Agreal (TN)', 'VERALIPRIDE [MI]', '()-Veralipride;LIR166', '2,3-dimethoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide', 'VERALIPRIDE [MART.]', 'VERALIPRIDE [WHO-DD]', 'SCHEMBL237519', 'CHEMBL2105581', 'DTXCID4026268', 'CHEBI:135600', 'RYJXBGGBZJGVQF-UHFFFAOYSA-N', 'N-((1-Allyl-2-pyrrolidinylmethyl)-5-sulfamoyl-2-veratramid', 'LIR-1660', 'Tox21_111949', 'N-((1-Allyl-2-pyrrolidinyl)methyl)-2,3-dimethoxy-5-sulfamoylbenzamid', 'AKOS025402237', 'AC-6822', 'CS-6854', 'DB13523', 'AS-74017', 'BV162329', 'CAS-66644-81-3', 'DB-054944', 'HY-101797', 'NS00008815', 'V0163', 'D07311', 'D95153', 'Q3564216', 'N-((1-Allyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-veratramide', '2,3-dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzamide', 'LIR166', '( inverted exclamation markA)-Veralipride', 'FT-0630767', '(±)-Veralipride; LIR166', 'VERALIPRIDE', 'Veralipride', '66644-81-3']	383.151492	-0.3561399999999965	both	mcebio	pluskal_mce_1D2_F19_id
OBWNXGOQPLDDPS-UHFFFAOYSA-N	OBWNXGOQPLDDPS	CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1	CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1	PHA-680632	['PHA-680632', '398493-79-3', 'N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide', 'N-(2,6-diethylphenyl)-3-(4-(4-methylpiperazin-1-yl)benzamido)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide', 'PHA680632', '65W8KZU2A4', 'CHEMBL363160', 'N-(2,6-diethylphenyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxamide', 'N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)-benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide', 'N-(2,6-diethylphenyl)-3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-5(1H,4H,6H)-carboxamide', 'N-(2,6-Diethylphenyl)-4,6-dihydro-3-((4-(4-methyl-1-piperazinyl)benzoyl)amino)pyrrolo(3,4-C)pyrazole-5(1H)-carboxamide', 'Pyrrolo(3,4-C)pyrazole-5(1H)-carboxamide, N-(2,6-diethylphenyl)-4,6-dihydro-3-((4-(4-methyl-1-piperazinyl)benzoyl)amino)-', 'Pha 680632', 'UNII-65W8KZU2A4', 'MLS006011048', 'SCHEMBL12582821', 'BDBM12110', 'DTXSID10460035', 'BCPP000111', 'HMS3654D10', 'BCP02311', 'EX-A2893', 'YQA49379', 'BDBM50466806', 's1454', 'PHA 680632 [WHO-DD]', 'AKOS015999833', 'CCG-269704', 'CS-0194', 'SB19305', 'NCGC00346526-01', 'NCGC00346526-04', 'AS-56193', 'HY-10178', 'N-(2,6-diethylphenyl)-3-[4-(4-methylpiperazin-1-yl)benzamido]-1H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide', 'SMR004702840', 'SW219373-1', 'A24276', 'C75016', '1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 18', 'J-522844', '5-N-(2,6-diethylphenyl)-3-N-[4-(4-methylpiperazin-1-yl)benzene]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxamide', 'N-(2,6-Diethylphenyl)-3-[4-(4-methyl-piperazin-1-yl)-benzoylamino]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxamide', 'FT-0711927', 'N-[4,5-(2,6-Diethylphenylcarbamoyliminobismethylene)-1H-pyrazole-3-yl]-4-(4-methylpiperazino)benzamide', 'PHA-680632', 'PHA-680632', '398493-79-3']	501.285223	2.6709200000000006	both	mcebio	pluskal_mce_1D2_F19_id
AQGNHMOJWBZFQQ-UHFFFAOYSA-N	AQGNHMOJWBZFQQ	Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1	Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1	252917-06-9	['252917-06-9', 'CHIR-99021', 'CHIR99021', 'laduviglusib', 'CHIR 99021', 'CT99021', 'CT-99021', '6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile', 'GSK-3 Inhibitor XVI', 'CHIR-911', '6-[2-[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino]ethylamino]pyridine-3-carbonitrile', 'CT 99021', 'Laduviglusib (GMP)', 'FX03', 'Laduviglusib [USAN]', 'CHIR-99021 (CT99021)', 'CHR00921', '6-((2-((4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile', '234CMT4GK4', 'CHEMBL412142', '252917-06-9 (free base)', 'CHR-00921', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile', '3-Pyridinecarbonitrile, 6-((2-((4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl)amino)ethyl)amino)-', '[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile', '3-PYRIDINECARBONITRILE, 6-[[2-[[4-(2,4-DICHLOROPHENYL)-5-(5-METHYL-1H-IMIDAZOL-2-YL)-2-PYRIMIDINYL]AMINO]ETHYL]AMINO]-', '6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile', '6-[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-2-imidazolyl)-2-pyrimidinyl]amino]ethylamino]-3-pyridinecarbonitrile', 'UNII-234CMT4GK4', 'C22H18Cl2N8', 'CHIR 911', 'AQGNHMOJWBZFQQ-UHFFFAOYSA-N', '6-[(2-([4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino)ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '65C', 'Kinome_3785', 'LADUVIGLUSIB [INN]', 'SCHEMBL151139', 'GTPL8014', 'TB4423-GMP', 'CHEBI:91091', 'DTXSID90179931', 'EX-A535', 'CHIR 99021 Hydrochloride Salt', 'BCPP000285', 'HMS3295O15', 'BCP01901', 'BDBM50325983', 'HB1261', 'HY-10182G', 'MFCD11846251', 's1263', 'WHO 11473', 'AKOS015904410', 'AKOS026750421', 'AM81240', 'BCP9000520', 'CCG-269402', 'CS-0181', 'SB19266', 'CHIR-99021,CT99021', 'NCGC00250379-01', 'NCGC00250379-03', 'NCGC00250379-09', 'NCGC00250379-21', '6-[2-[[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile', 'AC-25532', 'AS-16523', 'HY-10182', 'SY016322', 'C2943', 'CHIR99021, >=98% (HPLC)', 'CS-0615620', 'FT-0700271', 'A25048', 'EN300-18520201', 'GSK-3 Inhibitor XVI - CAS 252917-06-9', 'J-015915', 'J-518185', 'BRD-K16189898-001-02-9', 'BRD-K16189898-001-04-5', 'BRD-K16189898-001-09-4', 'BRD-K16189898-001-10-2', 'BRD-K16189898-001-11-0', 'BRD-K16189898-001-15-1', 'Q27075965', '6-(2-(4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino)ethylamino)nicotinonitrile', '6-[(2-{[4-(2,4-dichlorophenyl) -5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol -2-yl)-pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)-pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino }ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3 -carbonitrile', '6-[(2-{[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile', '6-[(2-{[4-[2,4-Dichlorophenyl)-5-(4-methylimidazol-2-yl)pyrimidin-2-yl]NH}ethyl)NH]pyridine-3-CN', '6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5 -methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile', '6-{2-[4-(2,4-dichloro-phenyl)-5-(4-methyl-1h-imidazol-2-yl)-pyrimidin-2-ylamino]-ethylamino}-nicotinonitrile', '6-{2-[4-(2,4-dichloro-phenyl)-5-(5-methyl-1h-imidazol-2-yl)-pyrimidin-2-ylamino]-ethylamino}-nicotinonitrile', 'CT99021;6-[2-[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino]ethylamino]pyridine-3-carbonitrile', '1797989-42-4', 'CHIR-99021 (monohydrochloride)', 'CHIR-99021 HCl', 'CHIR99021 HCl', 'CHIR-99021 (CT99021) HCl', 'Laduviglusib hydrochloride', 'CHIR-911 hydrochloride', 'CHIR-99021 hydrochloride', '5AW8G37ZX5', 'Laduviglusib (monohydrochloride)', '6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile;hydrochloride', '3-Pyridinecarbonitrile, 6-((2-((4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl)amino)ethyl)amino)-, hydrochloride (1:1)', '6-((2-((4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile monohydrochloride', 'UNII-5AW8G37ZX5', 'CHIR 99021 hydrochloride', 'SCHEMBL17165152', 'BCP26126', 'HY-10182A', 's2924', 'AKOS037643639', 'CCG-265009', 'CS-5969', 'AC-33146', 'AS-19380', 'BC162488', 'SW219488-1', 'CT99021 monohydrochloride', '252917-06-9', 'CHIR-99021 (monohydrochloride)', '1797989-42-4']	464.103148	3.3089200000000014	positive	mcebio	pluskal_mce_1D2_F19_id
GGHCWJWUOSNCSK-UHFFFAOYSA-N	GGHCWJWUOSNCSK	NCc1cc(Cl)ncc1	NCc1cc(Cl)ncc1	(2-chloropyridin-4-yl)methanamine	['(2-chloropyridin-4-yl)methanamine', '144900-57-2', '4-Pyridinemethanamine, 2-chloro-', '4-AMINOMETHYL-2-CHLOROPYRIDINE', '(2-Chloropyridin-4-yl)methylamine', 'MFCD06212875', 'CHEMBL4068784', '(2-Chloro-4-pyridyl)methanamine', '1-(2-CHLOROPYRIDIN-4-YL)METHANAMINE', '2-chloro-4-aminomethylpyridine', 'C-(2-CHLORO-PYRIDIN-4-YL)-METHYLAMINE', 'SCHEMBL904475', 'DTXSID10383179', '4-(Aminomethyl)-2-chloropyridine', 'GGHCWJWUOSNCSK-UHFFFAOYSA-N', 'BCP01584', '(2-Chloro-pyridin-4-yl)methylamine', '1-(2-Chloro-4-pyridyl)methanamine', 'BBL103730', 'BDBM50232679', 'STL557540', '1-(2-chloro-4-pyridinyl)methanamine', 'AKOS006294533', 'PB15828', 'AM803217', 'AS-39497', 'PD078603', 'SY110275', 'CS-0021876', '(2-Chloropyridin-4-yl)methanamine, AldrichCPR', 'EN300-254474', 'A884716', 'J-500724', 'c-(2-chloropyridin-4-yl)methylamine', '2-CHLORO-4-PYRIDINEMETHANAMINE', '4-PYRIDINEMETHANAMINE,2-CHLORO-', 'BB 0262964', 'FT-0660538', '916210-98-5', '(2-Chloropyridin-4-yl)methanamine hydrochloride', 'LOXL2-IN-1 hydrochloride', '(2-CHLOROPYRIDIN-4-YL)METHANAMINE HCL', '(2-chloropyridin-4-yl)methanamine;hydrochloride', '1-(2-chloropyridin-4-yl)methanamine hydrochloride', 'MFCD21362508', 'SCHEMBL14759174', 'AMY4252', 'DTXSID50735274', '2-Chloro-4-Pyridinemethanamine HCl', 'BCP17040', '(2-Chloropyrid-4-yl)methylamine HCl', 'AKOS015999229', 'CS-8048', 'HY-101771A', 'SB10551', 'AC-30159', 'DS-16826', 'DB-110631', 'FT-0696103', '(2-chloro-4-pyridyl)methanamine hydrochloride', '(2-Chloropyridin-4-yl)methanaminehydrochloride', '(2-Chloropyridin-4-yl)methylamine hydrochloride', 'A16911', 'A860296', '1-(2-Chloro-4-pyridinyl)methanamine hydrochloride (1:1)', '1-(2-Chloropyridin-4-yl)methanamine--hydrogen chloride (1/1)', '(2-chloropyridin-4-yl)methanamine', '(2-Chloropyridin-4-yl)methanamine hydrochloride', '916210-98-5']	142.029776	1.13899	positive	mcebio	pluskal_mce_1D2_F19_id
YNVAHBUBGBLIEY-WGDLNXRISA-N	YNVAHBUBGBLIEY	O=C(C=Cc1ccccc1O)C=Cc1ccccc1O	O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O	2-HBA	"['2-HBA', '131359-24-5', '(1E,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one', '(E,E)-Bis(2-hydroxybenzylidene)acetone', '(2-HBA)', 'HBB2', '1,5-Bis(2-hydroxyphenyl)penta-1,4-dien-3-one', '(1E,4E)-1,5-bis(2-hydroxyphenyl)-1,4-pentadien-3-one', '2150-52-9', 'Bis(2-hydroxybenzal)acetone', 'NSC86716', '2-HBA?', 'CHEMBL559673', 'YNVAHBUBGBLIEY-WGDLNXRISA-N', 'BDBM191746', '(2-HBA)""', 'EX-A3328', 'MFCD01790784', 'NSC-86716', 'HBB2, >=98% (HPLC)', 'AKOS037648682', 'CS-7985', 'US9187397, 20q', 'AC-35658', 'BS-15177', 'PD019310', 'HY-103667', '(E,E)-Bis(2-hydroxybenzylidene)acetone (2-HBA)', '1,5-bis-(2-hydroxyphenyl)-1,4-pentadien-3-one', 'Lygosin', '2-HBA', '2-HBA', '131359-24-5']"	266.094294	2.3592600000000004	both	mcebio	pluskal_mce_1D2_F19_id
SGEIEGAXKLMUIZ-PEZBUJJGSA-N	SGEIEGAXKLMUIZ	[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1	[O-][n+]1cccc(/C(Cl)=N/OCC(O)CN2CCCCC2)c1	Arimoclomol	['Arimoclomol', 'SCHEMBL12254223', '(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride', '289893-23-8', 'N-(2-hydroxy-3-(1-piperidinyl)-propoxy)-pyridine-1-oxide-3-carboximidoyl chloride', '289893-26-1', 'Arimoclomol (maleate)', 'HY-106443A', 'CS-0062887', 'BRX-220', 'Arimoclomol', 'Arimoclomol (maleate)', '289893-26-1']	313.119319	1.0290899999999998	positive	mcebio	pluskal_mce_1D2_F19_id
ICDQFUFDAFKCAX-UHFFFAOYSA-N	ICDQFUFDAFKCAX	Cc1c(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc(-c2n[nH]c(C)c2C)c(C)c1	Cc1c(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc(-c2n[nH]c(C)c2C)c(C)c1	TVB-3166	['TVB-3166', 'FASN-IN-3', 'FASN inhibitor 1', '1533438-83-3', '2097262-60-5', '4-(1-(5-(3,4-Dimethyl-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl)azetidin-3-yl)benzonitrile', '4-(1-(5-(4,5-Dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl)azetidin-3-yl)benzonitrile', '4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-azetidinyl]-benzonitrile', '4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile', '4-{1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]azetidin-3-yl}benzonitrile', 'starbld0000754', 'CHEMBL3923704', 'SCHEMBL15559827', 'BDBM244633', 'EX-A4622', 'HY-U00436', 's3576', 'TVB-3166?', 'AKOS040733375', 'AKOS040742789', 'BS-45242', 'DB-153395', 'CS-0035379', 'TVB-3166, >=98% (HPLC)', 'E74928', 'US9428502, 242', '4-[1-[5-(4,5-Dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-azetidinyl]benzonitrile', 'TVB-3166', 'TVB-3166', '1533438-83-3']	384.195011	3.6586700000000025	both	mcebio	pluskal_mce_1D2_F19_id
XNARHFDDQALZPZ-UHFFFAOYSA-N	XNARHFDDQALZPZ	CC(C)(C)c1cc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)cc(C(C)(C)C)c1O	UC-514321	['UC-514321', '299420-83-0', 'NSC368258', 'Oprea1_747400', 'SCHEMBL20548110', 'AKOS040740951', 'NSC-368258', '6-[(3,5-ditert-butyl-4-hydroxyphenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol', 'MS-27946', 'HY-120395', 'CS-0077866', 'G12619', '1, 6-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl](4-morpholinyl)methyl]', '1, 6-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-4-morpholinylmethyl]-', '6-((3,5-Di-tert-butyl-4-hydroxyphenyl)(morpholino)methyl)benzo[d][1,3]dioxol-5-ol', '6-[(3,5-di-tert-butyl-4-hydroxyphenyl)(morpholin-4-yl)methyl]-2H-1,3-benzodioxol-5-ol', 'UC-514321', 'UC-514321', '299420-83-0']	441.251523	2.774620000000002	missing	mcebio	pluskal_mce_1D2_F19_id
ACPOUJIDANTYHO-UHFFFAOYSA-N	ACPOUJIDANTYHO	O=C1c2ccccc2-c2n[nH]c3cccc1c23	O=C1c2ccccc2-c2n[nH]c3cccc1c23	129-56-6	['129-56-6', '1,9-Pyrazoloanthrone', 'SP600125', 'Pyrazolanthrone', 'Dibenzo[cd,g]indazol-6(2H)-one', 'Pyrazoleanthrone', 'SP 600125', 'Anthra[1,9-cd]pyrazol-6(2H)-one', 'SP-600125', 'Anthra-1,9-pyrazol-6-none', 'JNK Inhibitor II', 'ANTHRA(1,9-cd)PYRAZOL-6(2H)-ONE', 'C.I. 70300', '2H-Dibenzo[cd,g]indazol-6-one', 'NSC 75890', 'NSC-75890', '2h-dibenzo(cd,g)indazol-6-one', 'NSC75890', 'CHEMBL7064', 'MLS002693964', 'DTXSID2040525', 'CHEBI:90695', 'MFCD00022289', '1TW30Y2766', 'NCGC00015958-03', '14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one', 'SMR000015440', 'SR-01000075840', 'EINECS 204-955-6', 'BRN 0746890', 'UNII-1TW30Y2766', '1pmv', '2zmd', 'Anthra[1-9-cd]pyrazol-6(2H)-one', 'Kinome_3844', 'Tocris-1496', 'CI 70300', 'BiomolKI_000068', 'Lopac-S-5567', 'BiomolKI2_000072', 'cid_8515', 'CBiol_002049', 'Lopac0_000473', 'BMK1-G8', 'BSPBio_001066', 'ChemBiol10705 Compound 4', 'KBioGR_000406', 'KBioSS_000406', 'JMC517015 Compound 2', 'MLS002153267', 'MLS006011577', 'SCHEMBL170980', 'anthra[1,9-cd]pyrazol-6-one', 'GTPL5273', 'Pyrazolanthrone (SP600125)', 'CHEMBL1725279', 'DTXCID0020525', 'SCHEMBL15583517', 'BCBcMAP01_000053', 'BDBM16018', 'KBio2_000406', 'KBio2_002974', 'KBio2_005542', 'KBio3_000771', 'KBio3_000772', 'Bio1_000335', 'Bio1_000824', 'Bio1_001313', 'Bio2_000373', 'Bio2_000853', 'HMS1362F07', 'HMS1667K13', 'HMS1792F07', 'HMS1990F07', 'HMS2250C03', 'HMS3229I16', 'HMS3261O08', 'HMS3267P06', 'HMS3295M01', 'HMS3403F07', 'HMS3412F05', 'HMS3654P10', 'HMS3676F05', 'HMS3747M19', 'AMY31086', 'Anthra[1,9cd]pyrazol-6(2H)-one', 'BCP05457', 'EX-A1998', 'Tox21_110267', 'Tox21_500473', 'BDBM50024294', 'BDBM50433916', 'CCG-47500', 'Dibenzo[cd,g]indazol-6(2H)-one #', 'HB2234', 'HSCI1_000136', 'NSC755773', 's1460', 'AKOS000115584', 'AKOS040751313', 'Anthrapyrazolone; 1,9-Pyrazoloanthrone', 'CCG-100672', 'CS-0196', 'DB01782', 'LP00473', 'NSC-755773', 'SDCCGSBI-0050458.P003', 'WLN: T C66651A P IV OMNJ', '1,6-dihydrodibenzo[cd,g]indazol-6-one', '2,6-dihydrodibenzo[cd,g]indazol-6-one', 'IDI1_002128', 'QTL1_000077', 's10332', 'SMP2_000240', 'NCGC00015958-01', 'NCGC00015958-02', 'NCGC00015958-04', 'NCGC00015958-05', 'NCGC00015958-06', 'NCGC00015958-07', 'NCGC00015958-08', 'NCGC00015958-22', 'NCGC00025186-01', 'NCGC00025186-02', 'NCGC00025186-03', 'NCGC00025186-04', 'NCGC00025186-05', 'NCGC00261158-01', 'WLN: T C6665 1A P IV OMNJ', 'AC-32051', 'AS-14374', 'CAS-129-56-6', 'HY-12041', 'JNK Inhibitor II - CAS 129-56-6', 'SMR002530644', 'SY052909', 'DB-041928', 'EU-0100473', 'NS00020981', 'SW218106-2', 'EN300-02083', 'Anthra[1,9-cd]pyrazol-6(2H)-one & Z-100', 'K00068', 'S 5567', 'SP600125, >=98% (HPLC)', 'AB00075935-01', 'SP 600125 & Z-100', 'A888840', 'Anthra[1,9-cd]pyrazol-6(2H)-one;SP-600125', 'Q4545713', 'SR-01000075840-1', 'SR-01000075840-2', 'SR-01000075840-4', 'SR-01000075840-6', 'SR-01000637108-1', 'W-108360', 'BRD-K01567962-001-04-0', 'BRD-K01567962-001-06-5', 'BRD-K01567962-001-08-1', 'BRD-K01567962-001-22-2', 'Z56785477', 'F1414-1245', '14,15-diazatetracyclo[7.6.1.0;{2,7}.0;{13,16}]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one', '14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one', 'dibenz[cd,g]indazol-6(2h)-one', 'ALBB-024051', 'FT-0607068', '129-56-6', 'SP600125', '129-56-6']	220.063663	1.85644	both	mcebio	pluskal_mce_1D2_F19_id
ZCCMKJAXOIFTHH-UHFFFAOYSA-N	ZCCMKJAXOIFTHH	COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	DIM-C-pPhOCH3	"['DIM-C-pPhOCH3', '33985-68-1', ""3,3'-((4-Methoxyphenyl)methylene)bis(1H-indole)"", 'C-DIM5', '3-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-1H-indole', 'DIM-C-pPhOCH3(C-DIM5)', 'SCHEMBL2546810', 'CHEMBL2376692', 'DTXSID20463916', 'BCP28953', 'STK975724', 'AKOS027393741', 'di(indol-3-yl)-p-methoxyphenylmethane', 'DIM-C-pPhOCH3, >=98% (HPLC)', 'BS-50939', 'HY-111492', 'CS-0042246', '3-[indol-3-yl(4-methoxyphenyl)methyl]indole', 'E76636', 'DIM C pPhOCH3; DIM-C-pPhOMe; DIM C pPhOMe', ""3,3'-[(4-methoxyphenyl)methanediyl]bis(1H-indole)"", '3-[1H-INDOL-3-YL(4-METHOXYPHENYL)METHYL]-1H-INDOLE', ""3,3'-(4-Methoxybenzylidene)di(1H-indole)"", ""1,1-bis(3'-indolyl)-1-(p-methoxyphenyl)methane"", 'DIM-C-pPhOCH3', 'DIM-C-pPhOCH3', '33985-68-1']"	352.157563	4.354620000000003	missing	mcebio	pluskal_mce_1D2_F19_id
TUSCYCAIGRVBMD-UHFFFAOYSA-N	TUSCYCAIGRVBMD	O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1	O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1	ANA-12	['ANA-12', '219766-25-3', 'ANA 12', 'ANA12', 'N-(2-((2-oxoazepan-3-yl)carbamoyl)phenyl)benzo[b]thiophene-2-carboxamide', 'N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide', 'N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]-benzo[b]thiophene-2-carboxamide', '54S4JPT8JX', 'N-{2-[(2-oxo-3-azepanyl)carbamoyl]phenyl}-1-benzothiophene-2-carb Oxamide', 'N-{2-[(2-oxoazepan-3-yl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide', 'N-(2-(((Hexahydro-2-oxo-1H-azepin-3-yl)amino)carbonyl)phenyl)benzo(b)thiophene-2-carboxamide', 'Benzo(b)thiophene-2-carboxamide, N-(2-(((hexahydro-2-oxo-1H-azepin-3-yl)amino)carbonyl)phenyl)-', 'Maybridge1_001394', 'UNII-54S4JPT8JX', 'Oprea1_341312', 'CHEMBL4303548', 'SCHEMBL17493304', 'HMS545H08', 'EX-A815', 'CHEBI:140465', 'DTXSID501045818', 'HMS3886N17', 'BCP16021', 'MFCD00117444', 's7745', 'AKOS024458344', 'CCG-222404', 'CS-3616', 'NCGC00379202-06', 'NCGC00379202-10', 'AC-32995', 'ANA-12, >=98% (HPLC)', 'AS-16798', 'DA-43208', 'HY-12497', 'A878840', 'J-690263', 'N-(2-(2-oxoazepan-3-ylcarbamoyl)phenyl)benzo[b]thiophene-2-carboxamide', 'N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide', 'FT-0700267', 'N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide.', 'ANA-12', 'ANA-12', '219766-25-3']	407.130363	2.6336500000000003	both	mcebio	pluskal_mce_1D2_F20_id
OYNSFDWALRRTFU-QQVNEASTSA-N	OYNSFDWALRRTFU	CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(C)=O)CC(=O)O3)C21	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](OC(C)=O)CC(=O)O3)[C@H]21	ACETYLLOVASTATIN	['ACETYLLOVASTATIN', '81189-92-6', '[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-acetyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate', 'DTXSID301099895', 'AKOS040732375', 'MS-28076', 'HY-126237', 'CS-0100740', 'G13544', '(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-(Acetyloxy)tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl (2S)-2-methylbutanoate', 'ACETYLLOVASTATIN', 'Acetyllovastatin', '81189-92-6']	446.266839	4.766300000000005	missing	mcebio	pluskal_mce_1D2_F20_id
DAFYYTQWSAWIGS-DEOSSOPVSA-N	DAFYYTQWSAWIGS	OCc1c(O)ccc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1	OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1	Vilanterol	['Vilanterol', '503068-34-6', 'GW642444x', 'GW-642444x', 'UNII-028LZY775B', 'CHEBI:75037', 'GW642444', 'GW-642444', '028LZY775B', 'Vilanterol (USAN)', '4-[(1R)-2-[(6-{2-[(2,6-dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol', '4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol', 'VILANTEROL [USAN]', '4-((1R)-2-((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'Vilanterol [USAN:INN]', 'vilanterolum', 'GW 642444', '4-{(1R)-2-[(6-{2-[(2,6-Dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'VILANTEROL [INN]', 'VILANTEROL [VANDF]', 'VILANTEROL [WHO-DD]', 'C24H33Cl2NO5', 'SCHEMBL142630', 'GTPL7353', 'CHEMBL1198857', 'AMY6916', 'DTXSID80198318', 'DAFYYTQWSAWIGS-DEOSSOPVSA-N', 'BCP25897', 'EX-A2177', 'BDBM50416060', 'MFCD18782703', 'AKOS032950047', 'CS-1680', 'DB09082', '1,3-Benzenedimethanol, alpha1-(((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)methyl)-4-hydroxy-, (alpha1R)-', '4-(2-((6-((2-(((2,6-Dichlorophenyl)methyl)oxy)ethyl)oxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'AC-33108', 'AS-35120', 'HY-14300', 'Vilanterol; GW642444X; GW642444', 'Vilanterol (GW642444; GW 642444X)', 'D09696', 'EN300-20321625', 'Q15053666', '1,3-BENZENEDIMETHANOL, .ALPHA.1-(((6-(2-((2,6-DICHLOROPHENYL)METHOXY)ETHOXY)HEXYL)AMINO)METHYL)-4-HYDROXY-, (.ALPHA.1R)-', '4-((R)-2-{6-[2-(2,6-Dichlorobenzyloxy)-ethoxy]-hexylamino}-1-hydroxyethyl)-2-hydroxymethyl-phenol', '4-((R)-2-{6-[2-(2,6-Dichlorobenzyloxy)-ethoxy]-hexylamino}-1-hydroxyethyl)-2-hydroxymethylphenol', '4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'GW 642444X', 'GW 642444X;GW 642444;GW642444X;GW642444;GW-642444X;GW-642444', '503070-58-4', 'Vilanterol (trifenatate)', 'VILANTEROL TRIFENATATE', 'vilanterol trifenate', 'GW642444M', 'UNII-40AHO2C6DG', 'CHEBI:75040', 'GW 642444M', 'GW-642444M', 'Vilanterol (as trifenatate)', '40AHO2C6DG', 'Vilanterol trifenatate [USAN]', '4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid', 'Triphenylacetic acid-4-((1R)-2-((6-(2-((2,6-Dichlorobenzyl)oxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol (1:1)', 'vilanterol triphenylacetate', 'GW642444 (trifenatate)', 'SCHEMBL164639', 'CHEMBL1084172', 'DTXSID80659232', 'HMS3885O21', 'VILANTEROL TRIFENATATE [MI]', 'AMY30059', 'BCP18862', 'EX-A4159', 'Vilanterol trifenatate (JAN/USAN)', 'VILANTEROL TRIFENATATE [JAN]', 'HY-14300A', 's3727', 'CCG-270458', 'CS-1679', 'VILANTEROL TRIFENATATE [WHO-DD]', 'VILANTEROL TRIFENATATE [ORANGE BOOK]', 'D09697', 'F11535', 'A899729', 'BREO ELLIPTA COMPONENT VILANTEROL TRIFENATATE', 'ANORO ELLIPTA COMPONENT VILANTEROL TRIFENATATE', 'Q27145087', 'TRELEGY ELLIPTA COMPONENT VILANTEROL TRIFENATATE', 'VILANTEROL TRIFENATATE COMPONENT ANORO ELLIPTA', 'GW 642444X;GW-642444X;GW642444X', 'VILANTEROL TRIFENATATE COMPONENT OF BREO ELLIPTA', 'VILANTEROL TRIFENATATE COMPONENT OF TRELEGY ELLIPTA', '4-((1R)-2-((6-(2-((2,6-Dichlorophenyl)methoxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol triphenylacetate', '4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol,2,2,2-triphenylacetic acid', '4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol triphenylacetate', '6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}-N-{(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}hexan-1-aminium triphenylacetate', 'Triphenylacetic acid--4-{(1R)-2-[(6-{2-[(2,6-dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol (1/1)', 'TRIPHENYLACETIC ACID-4-((1R)-2-((6-(2-(2,6-DICHOLOROBENZYL)OXY)ETHOXY)HEXYL)AMINO)-1-HYDROXYETHYL)-2-(HYDROXYMETHYL)PHENOL (1:1)', 'Vilanterol', 'Vilanterol (trifenatate)', '503070-58-4']	485.173579	3.981560000000002	both	mcebio	pluskal_mce_1D2_F20_id
WIKGAEMMNQTUGL-SNVBAGLBSA-N	WIKGAEMMNQTUGL	CN1C(=O)NC(Cc2c[nH]c3c2cccc3Cl)C1=O	CN1C(=O)N[C@H](Cc2c[nH]c3c2cccc3Cl)C1=O	Necrostatin 2	['Necrostatin 2', '852391-19-6', 'Necrostatin-2', '(5r)-5-[(7-Chloro-1h-Indol-3-Yl)methyl]-3-Methylimidazolidine-2,4-Dione', '2,4-Imidazolidinedione, 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-, (5R)-', '852391-19-6 (R-isomer)', '(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2,4-Imidazolidinedione', '4ith', 'CID11288934', 'SCHEMBL860317', 'CHEMBL370438', 'BDBM36372', 'CJB39119', 'LDN-58205', '(5R)-5-[(7-Chloro-1H-indol-3-yl)methyl]-3-methyl-2,4-imidazolidin edione', '2,4-Imidazolidinedione,5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-,(5R)-', 'AKOS030526929', 'CS-1511', 'HY-14622', 'MS-23945', 'F17945', 'A914816', 'Q27464898', '(R)-5-((7-chloro-1H-indol-3-yl)methyl)-3-methylimidazolidine-2,4-dione', '(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2,4-Imidazolidinedione, 11', 'RCM', 'Necrostatin 2', 'Necrostatin 2', '852391-19-6']	277.061804	1.43087	negative	mcebio	pluskal_mce_1D2_F20_id
KZYAHEIPPAPADQ-UHFFFAOYSA-N	KZYAHEIPPAPADQ	CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2c(F)cc(Cl)cc2)N=C(c2cc(Cl)ncc2)N1	CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2c(F)cc(Cl)cc2)N=C(c2cc(Cl)ncc2)N1	874119-56-9	['874119-56-9', 'GSK-25', '4-(4-chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide', 'C24H16Cl2F2N6O', 'Dihydropyrimidine, 25', 'CHEMBL521347', 'GSK25;GSK 25', 'SCHEMBL4932798', 'BDBM25496', 'BCP21619', 'ZJB11956', 'MFCD18782716', 'AKOS027420929', 'NCGC00345842-01', 'NCGC00345842-02', '4-(4-CHLORO-2-FLUOROPHENYL)-2-(2-CHLORO-4-PYRIDINYL)-N-(6-FLUORO-1H-INDAZOL-5-YL)-1,4-DIHYDRO-6-METHYL-5-PYRIMIDINECARBOXAMIDE', 'AS-16264', 'HY-14362', 'DB-357450', 'CS-0003310', 'D83421', 'A862635', '4-(4-chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-N-(6-fluoro-2H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide', '4-(4-chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-N-(6-fluoroindazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide', 'GSK25', 'GSK 25', '874119-56-9', 'GSK-25', '874119-56-9']	512.073071	4.628250000000003	both	mcebio	pluskal_mce_1D2_F20_id
NYPIRLYMDJMKGW-VPCXQMTMSA-N	NYPIRLYMDJMKGW	CC1(F)C(O)C(CO)OC1n1ccc(N)nc1=O	C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	817204-33-4	"['817204-33-4', 'PSI-6130', ""2'-deoxy-2'-fluoro-2'-C-methylcytidine"", '4-Amino-1-((2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)pyrimidin-2(1H)-one', ""Cytidine, 2'-deoxy-2'-fluoro-2'-methyl-, (2'R)-"", 'PSI 6130', 'R-1656', 'PSI6130', 'CHEMBL223482', '4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one', 'R 1656', 'PS-6130', '05J68784G1', '1-((2R,3R,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)-4-imino-3,4-dihydropyrimidin-2(1H)-one', 'UNII-05J68784G1', '4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]pyrimidin-2-one', 'starbld0047572', 'SCHEMBL379121', ""2'-Fluoro-2'-C-methylcytidine"", 'DTXSID10231287', 'NYPIRLYMDJMKGW-VPCXQMTMSA-N', 'BCP09351', 'EX-A5265', 'BDBM50495956', 'RO5855', 'AKOS016009199', 'AKOS037645794', 'CS-0597', 'NCGC00379028-02', '4-amino-(3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'AC-32339', 'AS-63598', 'HY-10165', '2?-Deoxy-2?-fluoro-2?-C-methylcytidine', 'R 1656; PSI 6130', 'cas:817204-33-4;PSI-6130', ""(2'R)-2'-deoxy-2'-fluoro-2'-methylcytidine"", 'P11586', 'A1-01395', 'Q7120654', 'PSI6130;PSI 6130;R 1656;R1656;R-1656', '2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-2-fluoro-2-methyl-.beta.-D-ribofuranosyl)-', '1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-imino-1,2,3,4-tetrahydropyrimidin-2-one', '4-AMINO-1-[(2R,3R,4R,5R)-3-FLUORO-4-HYDROXY-5-(HYDROXYMETHYL)-3-METHYLTETRAHYDRO-2-FURANYL]-2(1H)-PYRIMIDINONE', '2-deoxy-2-fluoro-2-C-methylcytidine', '817204-33-4', 'PSI-6130', '817204-33-4']"	259.096834	-0.67642	both	mcebio	pluskal_mce_1D2_F20_id
RLQLKZTYUYIWDB-UHFFFAOYSA-N	RLQLKZTYUYIWDB	COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NC3CCN(C)CC3)c2c1	COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NC3CCN(C)CC3)c2c1	CM-272	['CM-272', '1846570-31-7', 'CHEMBL4170114', '6-Methoxy-2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-4-amine', '6-methoxy-2-(5-methyl-2-furanyl)-N-(1-methyl-4-piperidinyl)-7-[3-(1-pyrrolidinyl)propoxy]-4-quinolinamine', '1846570-31-7 (free base)', '[6-Methoxy-2-(5-methyl-furan-2-yl)-7-(3-pyrrolidin-1-yl-propoxy)-quinolin-4-yl]-(1-methyl-piperidin-4-yl)-amin', '6-methoxy-2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine', '6-methoxy-2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-[3-(pyrrolidin-1-yl)propoxy]quinolin-4-amine', 'SCHEMBL17379969', 'TQR0469', 'CM272', 'BCP32745', 'EX-A4015', 'WYC57031', 'BDBM50281297', 's8812', 'AKOS032947076', 'CM 272; CM272', 'AC-36451', 'BS-51973', 'HY-101925', 'CS-0022181', 'D84099', '6-methoxy-2-(5-methyl-2-furyl)-N-(1-methyl-4-piperidyl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine', 'CM-272', 'CM-272', '1846570-31-7']	478.294391	3.0140400000000014	positive	mcebio	pluskal_mce_1D2_F20_id
IPWGDOZPSOZFOD-UHFFFAOYSA-N	IPWGDOZPSOZFOD	COc1c(OC)cc2c(N(C)c3cc(Br)ccc3)ncnc2c1	COc1c(OC)cc2c(N(C)c3cc(Br)ccc3)ncnc2c1	EBE-A22	['EBE-A22', '229476-53-3', 'N-(3-bromophenyl)-6,7-dimethoxy-N-methylquinazolin-4-amine', '4-Quinazolinamine, N-(3-bromophenyl)-6,7-dimethoxy-N-methyl-', 'CHEMBL447230', 'BDBM3563', 'DTXSID60416148', 'BCP20742', 's6530', 'AKOS030526739', 'CS-1603', 'EBE-A 22;EBE A22; EBEA22', 'HY-14347', 'MS-26039', 'N16932', 'EBE-A 22', 'EBE-A22', 'EBE-A22', '229476-53-3']	373.042589	2.06294	positive	mcebio	pluskal_mce_1D2_F20_id
UCUHFWIFSHROPY-RWPZCVJISA-N	UCUHFWIFSHROPY	CC(=NNC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1	C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1	916170-19-9	"['916170-19-9', 'AC-55541', 'AC 55541', 'CID 9589606', 'CHEMBL493076', 'AC55541', 'N-[2-[(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide', '(E)-N-(2-(2-(1-(3-Bromophenyl)ethylidene)hydrazineyl)-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethyl)benzamide', '(E)-N-(2-(2-(1-(3-Bromophenyl)ethylidene)hydrazinyl)-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethyl)benzamide', 'SCHEMBL5063305', 'CHEBI:189649', 'EX-A1041', 'BDBM50412717', 'MFCD00327460', 'AKOS000668435', 'AKOS024457586', 'CS-3417', 'NCGC00370887-06', 'AC-32570', 'BS-17851', 'HY-14350', 'AC-55541, >=98% (HPLC), powder', 'A860306', '(E)-N-(2-(2-(1-(3-bromophenyl)ethylidene)hydrazinyl)-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethyl)benzamide;AC-55541', ""N-({N'-[(1E)-1-(3-bromophenyl)ethylidene]hydrazinecarbonyl}(4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzamide"", 'N-[2-{(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl}-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethyl]benzamide', 'N-[2-{2-[1-(3-bromophenyl)ethylidene]hydrazino}-2-oxo-1-(4-oxo-3,4-dihydro-1-phthalazinyl)ethyl]benzamide', 'DTXSID301022523', '916170-19-9', 'AC-55541', '916170-19-9']"	517.074952	4.004440000000002	both	mcebio	pluskal_mce_1D2_F20_id
OAAZMUGLOXGVNH-UHFFFAOYSA-N	OAAZMUGLOXGVNH	O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1	O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1	BMS-816336	['BMS-816336', '(Rac)-BMS-816336', '1009583-20-3', '(R)-BMS-816336', '1-(3-hydroxyazetidin-1-yl)-2-(6-hydroxy-2-phenyl-2-adamantyl)ethanone', 'HLF8J24L87', '1009583-83-8', '1009365-98-3', '(R)-2-(6-Hydroxy-2-phenyladamantan-2-yl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one', '2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE', 'Ethanone, 1-(3-hydroxy-1-azetidinyl)-2-(6-hydroxy-2-phenyltricyclo(3.3.1.13,7)dec-2-yl)-', '8KG', 'UNII-HLF8J24L87', 'CHEMBL4080667', 'CHEMBL4086816', 'SCHEMBL13216205', 'SCHEMBL13216606', 'AKOS040736096', 'AKOS040736521', 'BMS 816336', 'HY-101930A', 'HY-101930B', 'MS-25220', 'HY-101930', 'CS-0022185', 'CS-0113465', 'CS-0113992', '2-(6-Hydroxy-2-phenyladamantan-2-yl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one', '1-(3-hydroxyazetidin-1-yl)-2-[(1R,2S,3S,5R,6S,7S)-6-hydroxy-2-phenyltricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one', 'J3.655.464I', 'BMS-816336', 'BMS-816336', '1009583-20-3']	341.199094	1.88979	positive	mcebio	pluskal_mce_1D2_F20_id
SIKYDKLGPWRPMZ-LBPRGKRZSA-N	SIKYDKLGPWRPMZ	CC(Oc1cc2c(cc1)-c1nc(-c3ncnn3C(C)C)cn1CCO2)C(N)=O	CC(C)n1ncnc1-c1cn2CCOc3c(ccc(O[C@@H](C)C(N)=O)c3)-c2n1	GDC-0326	['GDC-0326', '1282514-88-8', 'GDC0326', 'MPJ2JD8YZX', '(S)-2-((2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide', '(2s)-2-({2-[1-(Propan-2-Yl)-1h-1,2,4-Triazol-5-Yl]-5,6-Dihydroimidazo[1,2-D][1,4]benzoxazepin-9-Yl}oxy)propanamide', 'CHEMBL3771364', '(2S)-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide', 'Propanamide, 2-((5,6-dihydro-2-(1-(1-methylethyl)-1H-1,2,4-triazol-5-yl)imidazo(1,2-d)(1,4)benzoxazepin-9-yl)oxy)-, (2S)-', '5H5', 'UNII-MPJ2JD8YZX', 'SCHEMBL1485471', 'CHEBI:229938', 'SIKYDKLGPWRPMZ-LBPRGKRZSA-N', 'AMY16651', 'EX-A2543', 'BDBM50149548', 's8157', 'AKOS030621797', 'AT31343', 'CCG-268429', 'CS-7672', 'AC-29899', 'MS-26267', 'HY-101272', 'A901393', 'Q27455759', '(25)-2-(2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yloxy)propanamide', '(2S)-2-(2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yloxy)propanamide', '(2S)-2-[[5,6-Dihydro-2-[1-(1-methylethyl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide;GDC-0326', '(2S)-2-{[4-(2-isopropyl-1,2,4-triazol-3-yl)-9-oxa-3,6-diazatricyclo[8.4.0.0(2),?]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy}propanamide', 'GDC 0326', 'J3.605.585E', 'GDC-0326', 'GDC-0326', '1282514-88-8']	382.175339	0.3496400000000009	positive	mcebio	pluskal_mce_1D2_F21_id
LDYMCRRFCMRFKB-MOROJQBDSA-N	LDYMCRRFCMRFKB	CNC(=O)C1OC(n2cnc3c(NCc4ccc(N)cc4)ncnc32)C(O)C1O	CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O	AB-MECA	"['AB-MECA', '152918-26-8', '(2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide', 'AB-MECA, solid', '[3H]AB-MECA', 'GTPL416', 'SCHEMBL16585151', 'BDBM21242', 'DTXSID70415501', '5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide', 'LDYMCRRFCMRFKB-MOROJQBDSA-N', 'AKOS030526575', 'CS-5220', 'NCGC00162075-01', 'NCGC00162075-02', 'NCGC00162075-03', 'NCGC00162075-06', 'HY-19365', 'MS-26768', 'F85315', 'J-008959', 'Q27074104', 'N(6)-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide', ""Adenosine, N(6)-[4-aminobenzyl]-4'-[N-methylcarbamoyl]-4'-dehydroxymethyl-"", '(2S,3S,4R,5R)-5-(6-{[(4-aminophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide', ""5'-Methylamino-N-(4-aminobenzyl)-5'-oxo-5'-deoxyadenosine"", 'AB-MECA', 'AB-MECA', '152918-26-8']"	399.165502	-1.8585499999999977	both	mcebio	pluskal_mce_1D2_F21_id
MURCDOXDAHPNRQ-ZJKZPDEISA-N	MURCDOXDAHPNRQ	CC(C)CC(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	292632-98-5	['292632-98-5', 'L-685458', 'l-685,458', 'L-Phenylalaninamide, N-[(2R,4R,5S)-5-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl]-L-leucyl-', 'L685458', 'CHEMBL302004', 'CHEBI:74921', 'tert-butyl ((2S,3R,5R)-6-(((S)-1-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl)carbamate', 'L 458', 'L-68458', 'tert-butyl ((2S,3R,5R)-6-(((S)-1-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl)carbamate.', 'FTO', 'L 685458', 'L 685,458', 'SCHEMBL3197800', 'EX-A2420', 'BDBM50100434', 'AKOS024457203', 'CS-5258', 'NCGC00165962-01', 'NCGC00165962-02', '1-benzyl-4-(1-(1-carbamoyl-2-phenylethylcarbamoyl-3-methylbutylcarbamoyl)-2-hydroxy-5-phenylpentyl)carbamic acid tert-butyl ester', 'AC-35192', 'AS-75177', 'HY-19369', 'L-685,458, >96% (HPLC), solid', 'C74501', 'Q27145011', '(5S)-[tert-butoxycarbonylamino-6-phenyl-(4R)-hydroxy-(2R)-benzylhexanoyl]-L-Leu-L-Phe-NH2', '(1S,2R,4R)-{1-benzyl-4-[1-(1S)-carbamoyl-(2-phenylethylcarbamoyl)-(1S)-3-methylbutylcarbamoyl]-2-hydroxy-5-phenylpentyl}carbamic acid tert-butyl ester', '(5S)-(tert-Butoxycarbonylamino)-6-phenyl-(4R)-hydroxy-(2R)-benzylhexanoyl)-L-leucy-L-phenylalaninamide', '{(1S)-benzyl-(4R)-[1-((1S)-carbamoyl-2-phenyl-ethylcarbamoyl)-(1S)-3-methyl-butyl-carbamoyl]-(2R)-hydroxy-5-phenyl-pentyl} carbamic acid tert-butyl ester', '{(1S,2R)-1-Benzyl-4-[(R)-1-((S)-(S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butylcarbamoyl]-2-hydroxy-5-phenyl-pentyl}-carbamic acid tert-butyl ester', '{1(S)-benzyl-4(R)-[1-(1(S)-carbamoyl-2-phenylethylcarbamoyl)-1(S)-3-methyl-butylcarbamoyl]-2(R)-hydroxy-5-phenylpentyl}carbamic acid tert-butyl ester', '{1-Benzyl-4-[1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butylcarbamoyl]-2-hydroxy-5-phenyl-pentyl}-carbamic acid tert-butyl ester', 'L-Phenylalaninamide, N-(5-(((1,1-dimethylethoxy)carbonyl)amino)-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl)-L-leucyl-, (2R-(2R*,4R*,5S*))-', 'N-[(2R,4R,5S)-5-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-hydroxy-1-oxo-6- phenyl-2-(phenylmethyl)hexy', 'N-[(2R,4R,5S)-5-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl]-L-leucyl-L-phenylalaninamide', 'N-{(2R,4R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide', 't-butyl (2s,3r,5r)-6-((s)-1-((s)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-ylcarbamate', 'tert-butyl (2S,3R,5R)-5-(((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)carbamoyl)-3-hydroxy-1,6-diphenylhexan-2-ylcarbamate', 'tert-butyl N-[(1S,2R,4R)-5-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate', 'tert-butyl N-[(2S,3R,5R)-5-benzyl-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate', 'tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate', 'tert-butyl(2S,3R,5R)-6-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-ylcarbamate', '292632-98-5', 'L-685458', '292632-98-5']	672.388685	4.311870000000002	both	mcebio	pluskal_mce_1D2_F21_id
NMFIXEFNQPDISY-ZDUSSCGKSA-N	NMFIXEFNQPDISY	Cc1noc(C)c1-c1cc(OC2CCNC2)c(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1	Cc1noc(C)c1-c1cc(O[C@H]2CCNC2)c(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1	AZD3264	['AZD3264', '1609281-86-8', 'AZD-3264', '2TT3S8GPB7', 'AZD 3264 [WHO-DD]', '(S)-5-(4-(3,5-dimethylisoxazol-4-yl)-2-(pyrrolidin-3-yloxy)phenyl)-2-ureidothiophene-3-carboxamide', '2-(CARBAMOYLAMINO)-5-[4-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-[(3S)-PYRROLIDIN-3-YLOXY]PHENYL]THIOPHENE-3-CARBOXAMIDE', '3-Thiophenecarboxamide, 2-((aminocarbonyl)amino)-5-(4-(3,5-dimethyl-4-isoxazolyl)-2-((3S)-3-pyrrolidinyloxy)phenyl)-', 'UNII-2TT3S8GPB7', 'CHEMBL4303437', 'BCP23957', 'EX-A2294', 's7851', 'AKOS030526605', 'CCG-269140', 'CS-5232', 'NCGC00481403-01', 'AC-33125', 'BS-16041', 'HY-19362', 'C73048', '2-(carbamoylamino)-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide', '2-(carbamoylamino)-5-[4-(dimethyl-1,2-oxazol-4-yl)-2-[(3S)-pyrrolidin-3-yloxy]phenyl]thiophene-3-carboxamide', 'AZD3264', 'AZD3264', '1609281-86-8']	441.147075	1.2499499999999997	both	mcebio	pluskal_mce_1D2_F21_id
HYVABZIGRDEKCD-UHFFFAOYSA-N	HYVABZIGRDEKCD	CC(C)=CCNc1c2[nH]cnc2ncn1	CC(C)=CCNc1c2[nH]cnc2ncn1	2365-40-4	['2365-40-4', 'Isopentenyladenine', 'N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE', 'N6-(2-Isopentenyl)adenine', '6-(gamma,gamma-Dimethylallylamino)purine', 'N6-Isopentenyladenine', 'Isopentenyl adenine', 'IPADE', 'N6-Dimethylallyladenine', 'Enadenine', 'N-(3-methylbut-2-enyl)-7H-purin-6-amine', 'N6-(2-Isopentenyl)-adenine', '1H-Purin-6-amine, N-(3-methyl-2-butenyl)-', 'N(6)-(delta(2)-Isopentenyl)adenine', 'N6-(delta2-Isopentenyl)adenine', 'N(6)-dimethylallyladenine', 'N-(3-Methyl-2-butenyl)adenine', 'N6-(3-Methyl-2-butenyl)adenine', 'N6-(delta2-Isopentenyl)-adenine', '6-(|A,|A-Dimethylallylamino)purine', 'Adenine, N-(3-methyl-2-butenyl)-', '6-((3-Methyl-2-butenyl)amino)purine', '6-(3,3-DIMETHYLALLYLAMINO)PURINE', 'N-(3-Methyl-2-butenyl)-1H-purin-6-amine', '6-isopentenyladenine', 'NSC 106958', 'N6-(3-Methylbut-2-enyl)adenine', 'NSC106958', 'NSC-106958', 'N6-(2-lsopentenyl)adenine', '2ip', 'CHEBI:17660', 'N-(.DELTA.2-Isopentenyl)adenine', 'V500BB256Z', 'N6-(.DELTA.2-Isopentenyl)adenine', '6-[(3-Methyl-2-butenyl)amino]purine', 'N6-(.DELTA.2-Isopentenyl)aminopurine', '6-(3-methyl-2-buten-1-ylamino)purine', 'N-(.gamma.,.gamma.-Dimethylallyl)adenine', '6-(.gamma.,.gamma.-Dimethylallylamino)purine', 'n-isopentenyladenine', 'N-(delta2-Isopentenyl)adenine', 'N6-(delta2-Isopentenyl)aminopurine', 'N-(gamma,gamma-Dimethylallyl)adenine', 'UNII-V500BB256Z', '2exm', 'BRYOKININ', '(3-methylbut-2-enyl)purin-6-ylamine', 'N-(3-methylbut-2-enyl)-9H-purin-6-amine', 'NCIStruc1_000935', 'NCIStruc2_000921', 'TimTec1_003281', 'N6-Delta2-isopentenyladenine', 'Oprea1_344117', 'SCHEMBL459276', '2-IP', 'CHEMBL476189', '6-(,-Dimethylallylamino)purine', 'DTXSID10178325', 'N-6-(3,3-Dimethylallyl)adenine', 'HMS1543F03', 'HMS3886C18', 'N6-(delta 2-isopentenyl) adenine', 'N(6)-(Delta2-isopentenyl)adenine', 'N6-.DELTA.2-Isopentenyl)adenine', 'CCG-38046', 'MFCD00132998', 'NCGC00014084', 'NCI106958', 's5690', 'AKOS005257639', 'AKOS015914857', 'N-6-( Delta 2-Isopentenyl)-adenine', 'DB08768', 'NCGC00014084-02', 'NCGC00097193-01', '3-methylbut-2-enyl(7H-purin-6-yl)amine', 'AC-15608', 'AC-32452', 'AS-17517', 'NCI60_000165', '6-[(3-methylbut-2-en-1-yl)amino]purine', 'N(6)-(.DELTA.2-Isopentenyl)aminopurine', 'HY-112103', 'N-(3-methyl-2-butenyl)-9H-purin-6-amine', 'CS-0043352', 'NS00068181', '6-N-(3-METHYLBUT-2-ENYLAMINO)PURINE', 'A12318', 'C04083', 'D-4760', 'N-(3-Methyl-2-butenyl)-1H-purin-6-amine #', 'N-(3-methylbut-2-en-1-yl)-7H-purin-6-amine', 'A816825', 'Q569031', '(3-methyl-but-2-enyl)-(7(9)H-purin-6-yl)-amine', 'BRD-K62158429-001-01-7', '9H-PURIN-6-AMINE, N-(3-METHYL-2-BUTEN-1-YL)-', 'N6-(2-Isopentenyl)-adenine;6-(gamma,gamma-Dimethylallylamino)purine', '6-(gamma,gamma-Dimethylallylamino)purine, BioReagent, plant cell culture tested, >=90%', '6-(gamma,gamma-Dimethylallylamino)purine, BioReagent, plant cell culture tested, >=98.5%', '6-(gamma,gamma-Dimethylallylamino)purine, BioReagent, plant cell culture tested, 1 mg/mL', '6-(gamma,gamma-Dimethylallylamino)purine, Vetec(TM) reagent grade, >=98.5%', '6-(y,y-Dimethylallylamino)purine', 'FT-0629731', '6-(γ,γ-Dimethylallylamino)purine', '2365-40-4', '6-(γ,γ-Dimethylallylamino)purine', '2365-40-4']	203.117095	0.9219699999999998	both	mcebio	pluskal_mce_1D2_F21_id
TWPJJJZCYVFUOA-UHFFFAOYSA-N	TWPJJJZCYVFUOA	Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1	Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1	TA-01	['TA-01', '1784751-18-3', 'TA 01', '4-[2-(2,6-difluorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine', '4-(2-(2,6-Difluorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyridine', 'TA01', 'CHEMBL4303658', 'SCHEMBL17002226', 'EX-A932', 'US10865384, Example 1a', 'BDBM476175', 'BCP24229', 'MFCD30182287', 'AKOS025142105', 'US10865384, Compound IM-31', 'CS-5588', 'NCGC00387272-01', 'AC-35351', 'BT162801', 'MS-25425', 'HY-100114', 'F17434', 'A911165', '4-(2-(2,6-Difluorophenyl)-4-(2-fluorophenyl)-1H-imidazol-5-yl)pyridine', '4-[2-(2,6-DIFLUOROPHENYL)-5-(4-FLUOROPHENYL)-3H-IMIDAZOL-4-YL]PYRIDINE', '4-(2-(2,6-Difluorophenyl)-4-(fluorophenyl)-1H-imidazol-5-yl)pyridine', 'TA-01', 'TA-01', '1784751-18-3']	351.098332	4.082940000000002	both	mcebio	pluskal_mce_1D2_F21_id
LZGGUFLRKIMBDQ-BJMVGYQFSA-N	LZGGUFLRKIMBDQ	O=CN1CCC(=Cc2cc3c(cc2)OCO3)C1=O	O=CN1CC/C(=C\c2cc3c(cc2)OCO3)C1=O	KNK437	['KNK437', '218924-25-5', '1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-', '3-(Benzo[d][1,3]dioxol-5-ylmethylene)-2-oxopyrrolidine-1-carbaldehyde', '3-[(2H-1,3-benzodioxol-5-yl)methylidene]-2-oxopyrrolidine-1-carbaldehyde', '3-((2H-1,3-BENZODIOXOL-5-YL)METHYLIDENE)-2-OXOPYRROLIDINE-1-CARBALDEHYDE', '(3E)-3-(1,3-Benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde', 'KNK-437;KNK437', 'EX-A2251', 'CS-5659', 'AC-32921', 'AS-72508', 'HY-100110', 'A899531', '3-benzo[1,3]dioxol-5-ylmethylene-2-oxo-pyrrolidine-1-carboxaldehyde', '(E)-3-(Benzo[d][1,3]dioxol-5-ylmethylene)-2-oxopyrrolidine-1-carbaldehyde', '3-(1,3-BENZODIOXOL-5-YLMETHYLENE)-2-OXO-1-PYRROLIDINECARBOXALDEHYDE', 'KNK-437', 'HHA56YK8LU', 'Heat Shock Protein Inhibitor I', 'KNK437', 'KNK437', '218924-25-5']	245.068808	0.20787	missing	mcebio	pluskal_mce_1D2_F21_id
TXJZRSRTYPUYRW-NQIIRXRSSA-N	TXJZRSRTYPUYRW	COC(=O)c1ccc(C2c3c(CC(C(=O)OC)N2C(=O)CCl)c2ccccc2[nH]3)cc1	COC(=O)c1ccc([C@H]2c3c(C[C@H](C(=O)OC)N2C(=O)CCl)c2ccccc2[nH]3)cc1	RSL3	['RSL3', '1219810-16-8', '1S,3R-RSL3', '(1S,3R)-RSL3', 'RSL3 (1S,3R-)', 'CHEMBL4747331', '(1S,3R)-Methyl 2-(2-chloroacetyl)-1-(4-(methoxycarbonyl)phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate', 'RSL3 1S,3R-', 'methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-(methoxycarbonyl)phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate', 'methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate', 'methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate', 'methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate', 'RSL3?', 'C23H21ClN2O5', 'SCHEMBL13402744', 'EX-A1392', 'BDBM50547192', 'NSC833292', 's8155', 'AKOS030632788', 'CCG-269132', 'CS-5650', 'HY-100218A', 'NSC-833292', 'CID 1750826', 'AC-35345', 'AS-55795', 'K601', 'C21479', 'C71823', 'EN300-7365470', 'Q55879537', 'methyl(1s,3r)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]-indole-3-carboxylate', 'RSL3 1S', '(1S,3R)-RSL-3', '(1S,3R)-Methyl 2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1-[4-(methoxycarbonyl)phenyl]-1H-pyrido[3,4-b]indole-3-carboxylate', 'RSL3', 'RSL3', '1219810-16-8']	440.113899	2.5617400000000004	both	mcebio	pluskal_mce_1D2_F21_id
YIKYNHJUKRTCJL-UHFFFAOYSA-N	YIKYNHJUKRTCJL	CCc1c(O)c(=O)cco1	CCc1c(O)c(=O)cco1	Ethyl maltol	['Ethyl maltol', '2-Ethyl-3-hydroxy-4H-pyran-4-one', '4940-11-8', '2-Ethyl-3-hydroxy-4-pyrone', 'Ethylmaltol', 'Veltol plus', '2-ethyl-3-hydroxypyran-4-one', '3-Hydroxy-2-ethyl-4-pyrone', '4H-PYRAN-4-ONE, 2-ETHYL-3-HYDROXY-', '2-Ethylpyromeconic acid', '2-Ethyl pyromeconic acid', 'Maltol-ethyl', '3-Hydroxy-2-ethyl-1,4-pyrone', '3-Hydroxy-2-ethyl-4H-pyran-4-one', 'Ethyl Hydroxypyrone', 'FEMA No. 3487', 'E637', 'DTXSID5041516', 'L6Q8K29L05', 'NSC638851', 'NSC-638851', '3-Hydroxy-2-ethyl-gamma-pyrone', '2-Ethyl-3-hydroxy-pyran-4-one', 'EINECS 225-582-5', 'Ethyl maltol [NF]', 'MFCD00059795', 'BRN 1618110', 'ETHYL MALTOL [II]', 'ETHYL MALTOL [MI]', 'ETHYL MALTOL [FCC]', 'ETHYL MALTOL [FHFI]', 'SCHEMBL41817', 'ETHYL MALTOL [VANDF]', 'ETHYL MALTOL [MART.]', 'UNII-L6Q8K29L05', 'ETHYL MALTOL [USP-RS]', 'CHEMBL121557', 'INS NO.637', 'DTXCID3021516', 'FEMA 3487', 'Ethyl maltol, analytical standard', 'INS-637', 'CHEBI:169105', 'ETHYL HYDROXYPYRONE [INCI]', '3-Hydroxy-2-ethyl-.gamma.-pyrone', 'Tox21_300800', 'Ethyl maltol, >=99%, FCC, FG', 's6335', 'AKOS015915123', 'CS-W011036', 'HY-W010320', '3-Hydroxy-2-ethyl-4-pyrone11/8/40', 'NCGC00248174-01', 'NCGC00254704-01', 'AS-13959', 'BP-12441', 'CAS-4940-11-8', '2-Ethyl-3-hydroxy-4H-pyran-4-one, 99%', '3-Hydroxy-2-ethyl-laquo gammaRaquo -pyrone', 'E-637', 'FT-0612242', 'H0550', 'NS00012427', 'EN300-99262', 'C20362', 'H10673', '5-18-01-00135 (Beilstein Handbook Reference)', 'A827709', 'Q930843', 'Q-201087', 'Z1255465165', '2-ethyl-3-hydroxy-pyran-4-one;2-Ethyl-3-hydroxy-4H-pyran-4-one', 'Ethyl maltol, United States Pharmacopeia (USP) Reference Standard', 'Ethyl maltol, Pharmaceutical Secondary Standard; Certified Reference Material', 'BBL036457', 'STL559005', 'Ethyl maltol', 'Ethyl maltol', '4940-11-8']	140.047344	1.2905699999999998	positive	mcebio	pluskal_mce_1D2_F21_id
IQUGPRHKZNCHGC-TYPHKJRUSA-N	IQUGPRHKZNCHGC	CN1Cc2c(ccc3c2OCO3)C2(C)C(O)Cc3cc4c(cc3C12)OCO4	CN1Cc2c(ccc3c2OCO3)[C@@]2(C)[C@@H](O)Cc3cc4c(cc3[C@@H]12)OCO4	Corynoline	['Corynoline', '18797-79-0', '(+)-corynoline', '13-methylchelidonine', 'Chelidonine, 13-methyl-', '[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, (5bR,6S,12bR)-', 'ZQ9W3JU6N3', 'CHEMBL4126384', '(11S,13R,14R)-corynoline', '68035-45-0', '(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol', '13,24-Dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol', '(5bR,6S,12bR)-5b,13-dimethyl-5b,6,7,12b,13,14-hexahydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-6-ol', 'UNII-ZQ9W3JU6N3', 'SCHEMBL3127828', 'Corynoline, >=98% (HPLC)', 'CHEBI:65660', 'DTXSID20940272', 'HY-N0826', '(invertedexclamationmarkA)-Corynoline', 'BDBM50276146', 's9085', 'AKOS015896713', 'CCG-268252', '( inverted exclamation markA)-Corynoline', 'AC-35078', 'AS-75490', 'CS-0009858', 'Q-100225', 'Q15410919', '(5BR,6S,12BR)-5B,6,7,12B,13,14-HEXAHYDRO-5B,13-DIMETHYL(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL', 'Corynoline', 'Corynoline', '18797-79-0']	367.141973	0.4369200000000002	positive	mcebio	pluskal_mce_1D2_F21_id
ULTTYPMRMMDONC-UHFFFAOYSA-N	ULTTYPMRMMDONC	O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1	O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1	Lavendustin A	"['Lavendustin A', '125697-92-9', 'RG14355', 'LAVENDUSTINA', 'RG-14355', '3Y0G32G2RV', 'CHEMBL103552', '5-[[(2,5-Dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid', 'Benzoic acid, 5-(((2,5-dihydroxyphenyl)methyl)((2-hydroxyphenyl)methyl)amino)-2-hydroxy-', 'Benzoic acid, 5-[[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino]-2-hydroxy-', 'NSC-678027', '5-((2,5-dihydroxybenzyl)(2-hydroxybenzyl)amino)-2-hydroxybenzoic acid', '5-(((2,5-Dihydroxyphenyl)methyl)((2-hydroxyphenyl)methyl)amino)-2-hydroxybenzoic acid', 'UNII-3Y0G32G2RV', 'lavendustin A?', 'Lavendustin A, from Streptomyces griseolavendus', 'RG 14355', 'BiomolKI_000009', 'BiomolKI2_000019', 'CBiol_002008', 'BMK1-B9', 'BSPBio_001191', 'KBioGR_000531', 'KBioSS_000531', 'SCHEMBL159085', 'CHEBI:92413', 'KBio2_000531', 'KBio2_003099', 'KBio2_005667', 'KBio3_000961', 'KBio3_000962', 'DTXSID00154855', 'ULTTYPMRMMDONC-UHFFFAOYSA-N', 'Bio1_000294', 'Bio1_000783', 'Bio1_001272', 'Bio2_000426', 'Bio2_000906', 'HMS1362K13', 'HMS1792K13', 'HMS1990K13', 'HMS3403K13', 'BCP20666', '5-Amino-((N-2,5-dihydroxybenzyl)-N?-2-hydroxybenzyl)salicylic acid', 'BDBM50038202', 'NSC678027', ""5-amino-((N-2,5-dihydroxybenzyl)-N'-2-hydroxybenzyl)aminosalicylic acid"", 'AKOS015914247', 'CCG-100613', 'NSC 678027', '5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid', 'IDI1_002181', 'SMP2_000273', 'NCGC00162408-01', 'NCGC00162408-02', 'NCGC00162408-03', 'NCGC00162408-04', 'HY-18963', 'MS-26247', 'NCI60_027898', 'CS-0014682', 'N17045', 'SR-05000002164', 'J-005265', 'SR-05000002164-2', 'BRD-K23583188-001-05-6', 'Q27164152', ""5-amino-[(N-2,5-dihydroxybenzyl)-N'-2-hydroxybenzyl]salicylic acid"", ""5-amino-[(N-2,5-dihydroxybenzyl)-N''-2-hydroxybenzyl]salicylic acid"", '5-[(2,5-dihydroxy-benzyl)-(2-hydroxy-benzyl)-amino]- 2-hydroxy-benzoic acid', '5-[(2,5-Dihydroxy-benzyl)-(2-hydroxy-benzyl)-amino]-2-hydroxy-benzoic acid', ""5-Amino-[(N-2,5-dihydroxybenzyl)-N'-2-hydroxybenzyl]salicylic acid;RG14355"", 'Benzoic acid,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino]-2-hydroxy-', 'FT-0627734', 'Lavendustin A', 'Lavendustin A', '125697-92-9']"	381.121237	1.0196199999999995	both	mcebio	pluskal_mce_1D2_F22_id
NGFFVZQXSRKHBM-FKBYEOEOSA-N	NGFFVZQXSRKHBM	O=C1CCc2c(Oc3cc4c(cc3)OC3C(c5nc6c(cc(C(F)(F)F)cc6)[nH]5)C43)ccnc2N1	O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1	lifirafenib	['lifirafenib', 'BGB-283', '1446090-79-4', 'Beigene-283', '1446090-77-2', 'BGB283', '5-(((1R,1aS,6bR)-1-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-5-yl)oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one', 'Lifirafenib [USAN]', 'Bgb 283', '8762XZS5ZF', '5-(((1R,1aS,6bR)-1-(6-(Trifluoromethyl)-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa(b)benzofuran-5-yl)oxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one', '5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one', '1,8-Naphthyridin-2(1H)-one, 5-(((1R,1aS,6bR)-1a,6b-dihydro-1-(6-(trifluoromethyl)-1H-benzimidazol-2-yl)-1H-cyclopropa(b)benzofuran-5-yl)oxy)-3,4-dihydro-', '5-({(1r,1as,6br)-1-[5-(Trifluoromethyl)-1h-Benzimidazol-2-Yl]-1a,6b-Dihydro-1h-Cyclopropa[b][1]benzofuran-5-Yl}oxy)-3,4-Dihydro-1,8-Naphthyridin-2(1h)-One', 'UNII-8762XZS5ZF', 'compound 2.2b', '1,8-Naphthyridin-2(1H)-one, 5-[[(1R,1aS,6bR)-1a,6b-dihydro-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-cyclopropa[b]benzofuran-5-yl]oxy]-3,4-dihydro-', '5-{{(1r,1as,6br)-1-[5-(trifluoromethyl)-1h-benzimidazol-2-yl]-1a,6b-dihydro-1h-cyclopropa[b][1]benzofuran-5-yl}oxy}-3,4-dihydro-1,8-naphthyridin-2(1h)-one', 'LIFIRAFENIB [INN]', 'Lifirafenib (USAN/INN)', 'BGB-283;Beigene-283', 'LIFIRAFENIB [WHO-DD]', 'GTPL8958', 'CHEMBL4209157', 'SCHEMBL15085288', 'NGFFVZQXSRKHBM-FKBYEOEOSA-N', 'BDBM372968', 'EX-A1473', 'US9895376, Compound 2.2b', 'WHC09077', 'WHC09079', 'Lifirafenib;BGB-283;Beigene-283', 'BDBM50453816', 'WHO 10554', 'AKOS040745015', 'CS-6308', 'DB14773', 'AC-35880', 'AC-36373', 'HY-18957', 'MS-28874', 'D11410', 'G16023', 'A900647', 'Q27075193', '3K3', '5-{[(2R,3R,4S)-3-[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]-5-oxatricyclo[4.4.0.0(2),?]deca-1(10),6,8-trien-9-yl]oxy}-3,4-dihydro-1H-1,8-naphthyridin-2-one', 'rel-5-[[(1S,1aS,6bR)-1a,6b-dihydro-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-cyclopropa[b]benzofuran-5-yl]oxy]-3,4-dihydro1,8-Naphthyridin-2(1H)-one', 'lifirafenib', 'Lifirafenib', '1446090-79-4']	478.125275	2.8806000000000003	both	mcebio	pluskal_mce_1D2_F22_id
KPJDVVCDVBFRMU-AREMUKBSSA-N	KPJDVVCDVBFRMU	COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1	COCCNCCc1cc(Nc2ncc3C[C@@H](c4ccccc4F)c4ccccc4-c3n2)ccc1	Derazantinib	['Derazantinib', '1234356-69-4', 'ARQ-087', 'ARQ087', 'ARQ 087', 'Derazantinib [USAN]', 'Derazantinib (ARQ 087)', 'N9B0H171MJ', '(6R)-6-(2-fluorophenyl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine', 'Benzo[h]quinazolin-2-amine, 6-(2-fluorophenyl)-5,6-dihydro-N-[3-[2-[(2-methoxyethyl)amino]ethyl]phenyl]-, (6R)-', '(6R)-6-(2-fluorophenyl)-N-(3-{2-[(2-methoxyethyl)amino]ethyl}phenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine', '(R)-6-(2-fluorophenyl)-N-(3-(2-((2-methoxyethyl)amino)ethyl)phenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine', 'Benzo(H)quinazolin-2-amine, 6-(2-fluorophenyl)-5,6-dihydro-N-(3-(2-((2-methoxyethyl)amino)ethyl)phenyl)-, (6R)-', 'Derazantinib(ARQ-087)', 'DERAZANTINIB [INN]', 'UNII-N9B0H171MJ', 'DERAZANTINIB [WHO-DD]', 'C29H29FN4O', 'GTPL9785', 'CHEMBL4297187', 'SCHEMBL13273847', 'ARQ-087ARQ-087', 'AMY16754', 'BCP29103', 'EX-A1717', 's8609', 'WHO 10488', 'AKOS037648596', 'CS-7922', 'DB14889', 'AC-30343', 'BS-14785', 'HY-19981', 'C71924', '(6R)-6-(2-fluorophenyl)-5,6-dihydro-N-[3-[2-[(2-methoxyethyl)amino]ethyl]phenyl]-Benzo[h]quinazolin-2-amine', '(6R)-6-(2-fluorophenyl)-N-(3-{2-[(2-methoxyethyl)amino]ethyl}phenyl)-5H,6H-benzo[h]quinazolin-2-amine', '1814961-15-3', 'A16825', 'Derazantinib', 'Derazantinib', '1234356-69-4']	468.23254	4.132720000000003	positive	mcebio	pluskal_mce_1D2_F22_id
KUEYYIJXBRWZIB-UHFFFAOYSA-N	KUEYYIJXBRWZIB	COc1ccc(C(=C2C(=O)Nc3ccccc23)c2ccc(OC)cc2)cc1	COc1ccc(C(=C2C(=O)Nc3ccccc23)c2ccc(OC)cc2)cc1	TAS-301	"['TAS-301', '193620-69-8', 'Tas 301', 'TAS301', '3-[BIS(4-METHOXYPHENYL)METHYLIDENE]-1H-INDOL-2-ONE', '3-Bis-(4-methoxphenyl)methylene-2-indolinone', '3-[Bis(4-methoxyphenyl)methylene]-1,3-dihydro-2H-indol-2-one', '3-(Bis(4-methoxyphenyl)methylene)indolin-2-one', 'MFCD05865245', 'SCHEMBL725960', 'CHEMBL1377300', 'CHEBI:92970', 'DTXSID80432401', 'EX-A801', 'KUEYYIJXBRWZIB-UHFFFAOYSA-N', 'BCP16653', 'HSCI1_000146', 's6424', 'AKOS024458201', 'CS-5012', 'NCGC00165914-01', 'AC-35429', 'AS-55912', 'HY-18965', 'TAS-301, >=95% (HPLC), solid', '3-[bis(4-methoxyphenyl)methylene]-oxindole', 'DS-015908', 'J-690254', 'BRD-K55454768-001-01-8', 'Q27164703', '3-[bis-(4-methoxy-phenyl)-methylene]-1,3-dihydro-indol-2-one', '3-[bis(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one', ""(3R)-3-Benzyl-N,N',N'-trimethyl-3-piperidinecarbohydrazide hydrochloride"", 'FT-0700251', 'TAS-301', 'TAS-301', '193620-69-8']"	357.136493	3.1454400000000016	positive	mcebio	pluskal_mce_1D2_F22_id
GFBCWCDNXDKFRH-UHFFFAOYSA-N	GFBCWCDNXDKFRH	Oc1ccc(OC2CCCCO2)cc1	Oc1ccc(OC2CCCCO2)cc1	Deoxyarbutin	['Deoxyarbutin', '53936-56-4', '4-((Tetrahydro-2H-pyran-2-yl)oxy)phenol', '4-(oxan-2-yloxy)phenol', 'Tetrahydropyranyloxy phenol', '4-(Tetrahydro-2H-pyran-2-yloxy)phenol', 'Girlite DA 100', '(+/-)-Tetrahydropyranyloxy phenol', 'Tetrahydropyranyloxy phenol [INCI]', '4-((2-Tetrahydropyranyl)oxy)phenol', 'Phenol, 4-[(tetrahydro-2H-pyran-2-yl)oxy]-', 'Tetrahydropyranyloxy phenol, (+/-)-', '4-Hydroxyphenyl tetrahydropyranyl ether', 'RG969BY5EN', 'Phenol, 4-((tetrahydro-2H-pyran-2-yl)oxy)-', '4-[(2-Tetrahydropyranyl)oxy]phenol', 'MFCD09970981', 'UNII-RG969BY5EN', 'D-arbutin', '4-[(Oxan-2-yl)oxy]phenol', 'SCHEMBL222919', 'CHEMBL4303145', 'DTXSID10968728', 'GFBCWCDNXDKFRH-UHFFFAOYSA-N', 'HMS3652A20', 'HY-B1461', 's4132', '4-(tetrahydro-pyran-2-yloxy)-phenol', 'AKOS015919608', 'CCG-266537', 'CS-5188', 'NCGC00386258-01', 'AC-23368', 'AS-18645', 'SY102928', 'FT-0686550', 'SW219682-1', 'AB01566911_01', 'A847928', 'Q27288101', '4-(Tetrahydro-2H-pyran-2-yloxy)phenol; 4-Hydroxyphenyl tetrahydropyranyl Ether; 4-[(2-Tetrahydropyranyl)oxy]phenol', 'Deoxyarbutin', 'Deoxyarbutin', '53936-56-4']	194.094294	1.37278	missing	mcebio	pluskal_mce_1D2_F22_id
BNFAYJPQCPZQND-UHFFFAOYSA-N	BNFAYJPQCPZQND	CN1CCN(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1	CN1CCN(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1	946518-61-2	['946518-61-2', 'LY2409881', '2-(5-chloro-2-((3-(4-methylpiperazin-1-yl)propyl)amino)pyrimidin-4-yl)-N-cyclopropylbenzo[b]thiophene-4-carboxamide', '2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide', 'SCHEMBL4073584', 'BNFAYJPQCPZQND-UHFFFAOYSA-N', 'DTXSID001106528', 'BCP20756', 'HY-B0788', 'AKOS030527033', 'CS-3956', 'NCGC00481567-03', '2-[5-Chloro-2-[[3-(4-methyl-1-piperazinyl)propyl]amino]-4-pyrimidinyl]-N-cyclopropylbenzo[b]thiophene-4-carboxamide', 'CID 16720762', 'DA-40218', 'LY-2409881', 'LY2409881?', 'A917091', 'J-690404', '2-(5-chloro-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)-N-cyclopropyl-1-benzothiophene-4-carboxamide', '2-[5-Chloro-2-[[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]benzo[b]thiophene-4-carboxamide N-cyclopropyl', '2-{5-chloro-2-[3-(4-methylpiperazin-1-yl)-propylamino]-pyrimidin-4-yl}-benzo[b]thiophene-4-carboxylic acid cyclopropylamide', 'FT-0759395', '946518-60-1', 'LY2409881 (trihydrochloride)', 'LY2409881 trihydrochloride', 'LY-2409881 trihydrochloride', 's7697', '2-(5-chloro-2-(3-(4-methylpiperazin-1-yl)propylamino)pyrimidin-4-yl)-N-cyclopropylbenzo[b]thiophene-4-carboxamide trihydrochloride', '2-(5-chloro-2-((3-(4-methylpiperazin-1-yl)propyl)amino)pyrimidin-4-yl)-N-cyclopropylbenzo[b]thiophene-4-carboxamide trihydrochloride', '2-{5-chloro-2-[3-(4-methylpiperazin-1-yl)-propylamino]-pyrimidin-4-yl}-benzo[b]thiophene-4-carboxylic acid cyclopropylamide tri-hydrochloride', 'HY-B0788A', 'EX-A548', 'LY2409881 3HCl', 'BCP16149', 'WMB51860', 'MFCD28900676', 'AKOS026674010', 'CCG-270171', 'CS-3957', 'AC-30288', 'AS-58744', 'A856117', '2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-', '2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride', '946518-61-2', 'LY2409881 (trihydrochloride)', '946518-60-1']	484.181208	2.7095400000000005	positive	mcebio	pluskal_mce_1D2_F22_id
MPIPASJGOJYODL-UHFFFAOYSA-N	MPIPASJGOJYODL	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)cc1	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)cc1	Isoconazole	['Isoconazole', '27523-40-6', '1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole', 'Travogen', 'GRI7WFR424', 'MICONAZOLE 2,6-ISOMER', 'Isoconazol', 'DTXSID7045447', 'CHEBI:83667', 'R-15,454 [AS NITRATE SALT]', 'Isoconazolum', '1-(2,4-Dichloro-beta-((2,6-dichlorobenzyl)oxy)phenethyl)imidazole', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-', 'DTXCID5025447', '1-[2,4-dichloro-beta-[(2,6-dichlorobenzyl)oxy]phenethyl]imidazole', 'Isoconazol [INN-Spanish]', 'Isoconazolum [INN-Latin]', '1-(2-(2,4-Dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-1H-imidazole', '1-[2-(2,4-Dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole', '1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-', 'EINECS 248-508-3', 'UNII-GRI7WFR424', 'Isoconazole [USAN:INN:BAN]', 'R-15,454', '1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', '1-(2-((2,6-DICHLOROBENZYL)OXY)-2-(2,4-DICHLOROPHENYL)ETHYL)-1H-IMIDAZOLE', 'NCGC00016800-01', 'Prestwick_532', 'CAS-27523-40-6', 'ISOCONAZOLE [MI]', 'Prestwick0_000127', 'Prestwick1_000127', 'Prestwick2_000127', 'Prestwick3_000127', 'Isoconazole (USAN/INN)', 'ISOCONAZOLE [USAN]', '1-(2-(2,4-Dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)1H-imidazole', 'cid_3760', 'ISOCONAZOLE [MART.]', 'BSPBio_000174', 'ISOCONAZOLE [WHO-DD]', 'MLS002154207', 'SCHEMBL148288', 'R15454 FREE BASE', 'SPBio_002113', 'BPBio1_000192', 'CHEMBL1571863', 'R-15454 FREE BASE', 'BDBM31771', 'ISOCONAZOLE [EP IMPURITY]', 'HMS1568I16', 'HMS2095I16', 'HMS2231P05', 'HMS3374M05', 'HMS3712I16', 'ISOCONAZOLE [EP MONOGRAPH]', 'AMY32539', 'Tox21_110616', 'Imidazole, 1-(2,4-dichloro-beta-((2,6-dichlorobenzyl)oxy)phenethyl)-', 'AKOS015896434', 'Tox21_110616_1', 'CCG-220127', 'DB08943', 'NCGC00179642-01', 'NCGC00179642-02', 'NCGC00179642-03', 'NCGC00179642-04', 'NCGC00179642-05', 'SMR001233493', 'MICONAZOLE IMPURITY D [EP IMPURITY]', 'NS00006034', 'D04624', 'A819101', 'EN300-18563488', 'Q262210', 'SR-01000838847', 'MICONAZOLE NITRATE IMPURITY D [EP IMPURITY]', 'SR-01000838847-2', 'BRD-A93353767-001-03-5', '1-(2-(2,6-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[2,4-Dichloro-.beta.-[2,6-dichlorobenzyl)oxy]phenylethyl]imidazole', '1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole', '1-[2-(2, 4-dichlorophenyl)-2-[(2, 6-dichlorophenyl)methoxy]ethyl]imidazole', 'Miconazole Impurity D', 'FT-0657773', '24168-96-5', 'Isoconazole (nitrate)', 'isoconazole nitrate', 'Travogyn', 'Fazol', 'Isoconazole nitrate [JAN]', 'Adestan G 100', 'R 15,454', '5AS8P3N30X', '24168-96-5 (nitrate)', 'Imidazole, 1-(2,4-dichloro-beta-((2,6-dichlorobenzyl)oxy)phenethyl)-, mononitrate', '40036-10-0', 'Isoconazole nitrate (JAN)', '1-(2-((2,6-dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', '1-(2-(2,4-Dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-1H-imidazole mononitrate', '1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1h-imidazole mononitrate', 'R-15454', 'Adestan G100', 'Gyno-Travogen', '1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole; nitric acid', '1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid', '1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-, nitrate', 'EINECS 246-051-4', 'UNII-5AS8P3N30X', 'Adestan-G (TN)', '1-(2,4-Dichloro-beta-(2,6-dichlorobenzyloxy)phenethyl)imidazole nitrate', '1-(2-((2,6-Dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)imidazole nitrate', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-, mononitrate', 'SCHEMBL364401', 'Isoconazole nitrate (Travogen)', 'ISOCONAZOLE NITRATE [MI]', 'DTXSID60946995', 'HMS3656A14', 'HY-B1444', 'ISOCONAZOLE NITRATE [MART.]', 'EINECS 254-769-4', 'ISOCONAZOLE NITRATE [WHO-DD]', 'MFCD01721647', 's2534', 'AKOS015895806', 'CCG-269535', 'CS-5151', 'KS-1175', 'ISOCONAZOLE NITRATE [EP IMPURITY]', 'ISOCONAZOLE NITRATE [EP MONOGRAPH]', 'FT-0654776', 'I0834', 'SW196721-3', 'D01480', 'A817123', 'R 15454', 'J-015379', 'Q27261756', '1-[2-(2,4-Dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-imidazole mononitrate', '1-[2-(2,6-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole Nitrate', 'Isoconazole', 'Isoconazole (nitrate)', '24168-96-5']	413.986024	6.345380000000004	positive	mcebio	pluskal_mce_1D2_F22_id
FTSUPYGMFAPCFZ-ZWNOBZJWSA-N	FTSUPYGMFAPCFZ	CCCN1CCCC2Cc3c(cn[nH]3)CC21	CCCN1CCC[C@@H]2Cc3c(cn[nH]3)C[C@H]21	QUINPIROLE	['QUINPIROLE', '80373-22-4', 'Quinpirole [INN]', 'Quinpirolum', 'Quinpirol', 'CHEBI:75401', '85760-74-3', '1H-Pyrazolo(3,4-g)quinoline, 4,4a,5,6,7,8,8a,9-octahydro-5-propyl-, (4aR-trans)-', '(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline', 'CHEMBL240773', '(4aR,8aR)-5-Propyl-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline', '(4aR-trans)-4,4a,5,6,7,8,8a,9-Octahydro-5-propyl-1H-pyrazolo(3,4-g)quinoline', '20OP60125T', 'Quinpirol [Spanish]', 'Quinpirolum [Latin]', '(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrido[2,3-f]indazole', 'NCGC00016954-05', '(4aR-trans)-; (-)-Quinpirole', 'LY 156258', 'NSC_54562', 'UNII-20OP60125T', 'quinpirol-(-)', 'Quinpirole,(-)', 'Tocris-1061', 'GTPL2', 'Lopac-Q-102', 'Lopac-Q-111', 'Prestwick0_001093', 'Prestwick1_001093', 'Prestwick2_001093', 'Prestwick3_001093', 'Biomol-NT_000014', 'QUINPIROLE [WHO-DD]', 'Lopac0_000990', 'Lopac0_001030', 'SCHEMBL50905', 'BSPBio_001166', 'SPBio_003053', 'BPBio1_001169', 'BPBio1_001284', 'DTXSID9048229', 'SCHEMBL11048143', 'BDBM84637', 'HMS2089L17', 'BDBM50018958', 'AKOS015895855', 'CCG-205070', 'SDCCGSBI-0050963.P003', 'NCGC00015866-01', 'NCGC00015866-02', 'NCGC00016954-01', 'NCGC00016954-02', 'NCGC00016954-06', 'NCGC00016954-07', 'NCGC00016954-08', 'NCGC00016954-17', 'NCGC00024974-01', '1H-Pyrazolo(3,4-g)quinoline, 4,4a,5,6,7,8,8a,9-octahydro-5-propyl-, dihydrochloride, (E)-, (+-)-', '74196-92-2', 'trans-(+-)-5-Propyl-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo(3,4-g)quinoline dihydrochloride', 'CAS-85760-74-3', 'CAS_85760-74-3', 'AB00514646', 'NS00121437', 'A841444', 'Q253187', 'BRD-K26548821-001-01-8', 'BRD-K26548821-003-03-0', '(4As,8as)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinolinedihydrochloride', '(-)-(4AR,8AR)-4,4A,5,6,7,8,8A,9-OCTAHYDRO-5-PROPYL-1H-PYRAZOLO(3,4-G)QUINOLINE', '5-Propyl-4,4aalpha,5,6,7,8,8abeta,9-octahydro-2H-pyrazolo[3,4-g]quinoline', '85798-08-9', 'Quinpirole Hydrochloride', '(-)-Quinpirole hydrochloride', 'Quinpirole HCl', 'Quinpirole hydrochloride [USAN]', 'LY171555', 'LY-171555', 'T6I2W5V2K1', 'DTXSID8045519', '(4AR,8aR)-5-propyl-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline hydrochloride', '(-)-(4aR,8aR)-4,4a,5,6,7,8,8a,9-Octahydro-5-propyl-1H-pyrazolo(3,4-g)quinoline monohydrochloride', '(-)-LY 171555', '(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline;hydrochloride', '1H-Pyrazolo(3,4-g)quinoline, 4,4a,5,6,7,8,8a,9-octahydro-5-propyl-, monohydrochloride, (4aR-trans)-', 'DTXCID6025519', 'Quinpirole hydrochloride (USAN)', 'SMR000326933', 'CAS-85798-08-9', 'LY 171555', 'UNII-T6I2W5V2K1', 'SR-01000075397', '(-)-QUINPIROLEHYDROCHLORIDE', 'LY-171,555', 'Q-102', '(-)quinpi-role hydrochloride', '(?)-Quinpirole hydrochloride', 'MLS000860075', 'MLS002222194', 'SCHEMBL121129', 'CHEMBL1256574', '(-)-Quinpirole monohydrochloride', 'HY-B1752A', 'HMS1571K08', 'Tox21_110707', 'Tox21_500990', '4,4a,5,6,7,8,8a,9-octahydro-5-propyl-1H-pyrzolo(3,4-g)quinoline', 'AKOS024456359', 'Tox21_110707_1', 'CCG-222294', 'LP00990', 'NCGC00016954-10', 'NCGC00261675-01', 'MS-23606', 'CS-0013777', 'EU-0100990', 'D05682', 'EN300-33047881', 'SR-01000597925', 'SR-01000075397-1', 'SR-01000597925-1', '(-)-Quinpirole hydrochloride, >=98% (HPLC), solid', 'Q27289738', '(4AR,8aR)-5-propyl-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinolinehydrochloride', '(4aR-trans)-4,4a,5,6,7,8,8a,9-Octahydro-5-propyl-1H-pyrazolo[3,4-g]quinoline hydrochloride', '1H-Pyrazolo[3,4-g]quinoline, 4,4a,5,6,7,8,8a,9-octahydro-5-propyl-, (4aR,8aR)-, hydrochloride (1:1)', 'rac-(4aR,8aR)-5-propyl-1H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole hydrochloride', 'QUINPIROLE', 'Quinpirole Hydrochloride', '85798-08-9']	219.173548	1.88948	missing	mcebio	pluskal_mce_1D2_F22_id
CVCLJVVBHYOXDC-IAZSKANUSA-N	CVCLJVVBHYOXDC	COc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1c(C)cc(C)[nH]1	COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1	Obatoclax	['Obatoclax', 'CHEMBL408194', '803712-67-6', 'GX15-070', '(2Z)-2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole', 'Obatoclax, Free Base', 'OBATOCLAX [WHO-DD]', 'SCHEMBL631676', 'CHEMBL4525540', 'CHEMBL4802292', 'SCHEMBL16340850', '2-(2-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole', 'BDBM50376902', 'HY-10969A', 'NSC763888', 'AKOS040758549', 'DB12191', 'NSC-763888', 'NCGC00387855-01', 'CS-0025474', 'BRD-K15600710-066-01-7', '2-[(5Z)-5-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylene]-4-methoxy-pyrrol-2-yl]-1H-indole', '803712-79-0', 'Obatoclax (Mesylate)', 'Obatoclax mesylate', '2-(2-((3,5-Dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole methanesulfonate', 'Obatoclax mesilate', 'CHEMBL4777255', 'Obatoclax mesylate (GX15-070)', 'GX-15-070MS', 'GX15-070MS', 'Obatoclax mesylate [USAN]', '(2Z)-2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid', 'CHEMBL2107358', 'EX-A333', 'OBATOCLAX MESILATE [WHO-DD]', 'BDBM50547622', 'MFCD18074508', 'NSC729280', 'CCG-264798', 'CS-0133', 'NSC-729280', '(Z)-2-(2-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole methanesulfonate', 'AC-32080', 'HY-10969', 'J-505411', '1H-INDOLE, 2-(2-((3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLENE)-3-METHOXY-2H-PYRROL-5-YL), MONOMETHANESULFONATE', '1H-INDOLE, 2-(2-((3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLENE)-3-METHOXY-2H-PYRROL-5-YL), MONOMETHANESULPHONATE', '2-(2-((3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE)-3-METHOXY-2H-PYRROL-5-YL)-1H-INDOLE MONOMETHANESULPHONATE', '2-[2-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-2H-pyrrol-5-yl]-1H-indole monomethanesulfonate', '3-Carboxy-2,5-dimethyl-1H-pyrrol-2-ylmethylene)-5-(1H-indol-2-yl)-3-methoxy-2H-pyrrolium, mesylate salt', 'GX15-070 (Mesylate)', 'Obatoclax', 'Obatoclax (Mesylate)', '803712-79-0']	317.152812	3.992160000000002	both	mcebio	pluskal_mce_1D2_F22_id
XIVUGRBSBIXXJE-UHFFFAOYSA-N	XIVUGRBSBIXXJE	COc1c(OCCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1	COc1c(OCCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1	UNC0224	['UNC0224', '1197196-48-7', 'UNC 0224', '7-[3-(Dimethylamino)propoxy]-6-Methoxy-2-(4-Methyl-1,4-Diazepan-1-Yl)-N-(1-Methylpiperidin-4-Yl)quinazolin-4-Amine', 'UNC-0224', 'CHEMBL576781', '7-(3-(dimethylamino)propoxy)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine', '7-[3-(Dimethylamino)propoxy]-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-6-methoxy-N-(1-methyl-4-piperidinyl)-4-quinazolinamine', 'C26H43N7O2', 'SCHEMBL15280266', 'DTXSID50658050', 'BCP13205', 'EX-A2274', 'XXB19648', 'BDBM50300041', 'HB1420', 'N-Debenzyl-N-methyl-O-demethyl-O-(3-dimethylaminopropyl)-BIX 01294', 'AKOS024457835', 'CCG-208709', 'NCGC00185956-01', 'AC-36004', 'BS-14469', 'HY-10929', 'D83652', 'A907539', 'J-004184', 'Q27459780', '7-[3-(Dimethylamino)propoxy]-2-(hex ahydro-4-methyl-1H-1,4-diazepin-1-yl)-6-methoxy-N- (1-methyl-4-piperidinyl)-4-quinazolinamine', 'UNC0224', 'UNC0224', '1197196-48-7']	485.347824	0.5024400000000055	positive	mcebio	pluskal_mce_1D2_F22_id
CJCYTUJOSMYXLE-JDLSZIHUSA-N	CJCYTUJOSMYXLE	COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O	CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	Inarigivir soproxil	"['Inarigivir soproxil', '942123-43-5', 'SB 9200', 'SB-44', 'Inarigivir soproxil [INN]', 'Inarigivir soproxil [USAN]', '365052M0DK', 'sb-9200', 'UNII-365052M0DK', 'Inarigivir soproxil [USAN:INN]', '[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate', 'Inarigivir soproxil (USAN)', ""Adenosine, 2'-O-methyl-p(S)-((((1-methylethoxy)carbonyl)oxy)methyl)-p-thiouridylyl-(3'->5')-2'-deoxy-"", '(((((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methoxy)(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl)oxy)phosphoryl)thio)methyl isopropyl carbonate', 'sb9200', 'CHEMBL1076930', 'EX-A3428', 'SB9200SB9200', 'AKOS032944878', 'DB15063', 'HY-109035', 'CS-0030656', 'D11385', '[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxy-tetrahydrofuran-3-yl]oxy-phosphoryl]sulfanylmethyl isopropyl carbonate', ""P-AMBO-2'-O-METHYL-SP-((((PROPAN-2-YLOXY)CARBONYL)OXY)METHYL)-P-THIOURIDYLYL-(3'->5')-2'-DEOXYADENOSINE"", 'Inarigivir soproxil', 'Inarigivir soproxil', '942123-43-5']"	703.167292	1.2647500000000007	both	mcebio	pluskal_mce_1D2_F23_id
HHUZGDMRRLQZIQ-WAXVQEINSA-N	HHUZGDMRRLQZIQ	CC(=O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	21853-11-2	['21853-11-2', '5alpha-Pregnane-3beta,6alpha-diol-20-one', '5(alpha)-Pregnane-3(beta),6(alpha)-diol-20-one', '1-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone', '5|A-Pregnane-3|A,6|A-diol-20-one', 'AKOS040740676', '5??-Pregnane-3??,6??-diol-20-one', 'MS-25059', 'PD102481', 'HY-109564', 'CS-0031562', 'G12466', '1-[(1S,3aS,3bR,5S,5aS,7S,9aR,9bS,11aS)-5,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethanone', '5a-Pregnane-3b,6a-diol-20-one', '5α-Pregnane-3β,6α-diol-20-one', '21853-11-2', '5α-Pregnane-3β,6α-diol-20-one', '21853-11-2']	334.250795	3.5660000000000025	missing	mcebio	pluskal_mce_1D2_F23_id
IAYGCINLNONXHY-LBPRGKRZSA-N	IAYGCINLNONXHY	NC(=O)Nc1c(C(=O)NC2CCCNC2)sc(-c2cc(F)ccc2)c1	NC(=O)Nc1c(C(=O)N[C@H]2CCCNC2)sc(-c2cc(F)ccc2)c1	AZD7762	['AZD7762', '860352-01-8', 'AZD-7762', '(S)-5-(3-Fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide', 'AZD 7762', '3-(Carbamoylamino)-5-(3-Fluorophenyl)-N-[(3s)-Piperidin-3-Yl]thiophene-2-Carboxamide', '860352-01-8 (free base)', 'CHEMBL2041933', '5D822Y3L1H', 'AZD7762 hydrochloride', '5-(3-Fluorophenyl)-N-[(3s)-3-Piperidyl]-3-Ureido-Thiophene-2-Carboxamide', '2-Thiophenecarboxamide, 3-((aminocarbonyl)amino)-5-(3-fluorophenyl)-N-(3S)-3-piperidinyl-', 'UNII-5D822Y3L1H', 'IAYGCINLNONXHY-LBPRGKRZSA-N', 'YDJ', 'C17H19FN4O2S', 'GTPL7713', 'SCHEMBL1127614', '3-((Aminocarbonyl)amino)-5-(3-fluorophenyl)-N-(3S)-3-piperidinyl-2-thiophenecarboxamide', 'AZD 7762 [WHO-DD]', 'CHEBI:131156', 'BCPP000366', 'DTXSID001025611', 'EX-A1548', 'WZB09478', 'BDBM50389803', 'NSC757148', 'NSC799350', 's1532', 'AKOS005266646', 'BCP9000356', 'CCG-264907', 'CS-0025', 'DB12242', 'NSC-757148', 'NSC-799350', 'NCGC00242481-01', 'NCGC00242481-02', 'NCGC00242481-03', 'NCGC00242481-08', 'NCGC00242481-17', 'AC-24499', 'AS-16691', 'HY-10992', 'NS00071959', 'SW218139-2', 'C76784', 'J-502468', 'Q27074790', '1-(2-((S)-piperidin-3-ylcarbamoyl)-5-(3-fluorophenyl)thiophen-3-yl)urea', '5-(3-Fluoro-phenyl)-3-ureido-thiophene-2-carboxylic acid (S)-Piperidin-3-ylamide', '1019773-80-8', 'AZD7762', 'AZD-7762', '860352-01-8']	362.121275	1.71126	both	mcebio	pluskal_mce_1D2_F23_id
FDATWRLUYRHCJE-UHFFFAOYSA-N	FDATWRLUYRHCJE	CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1	CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1	302776-68-7	['302776-68-7', 'Hexyl 2-(4-(diethylamino)-2-hydroxybenzoyl)benzoate', 'Diethylamino hydroxybenzoyl hexyl benzoate', 'Uvinul A Plus', 'Hexyl 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoate', 'Benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester', 'ANQ870JD20', 'Benzoic acid, 2-(4-(diethylamino)-2-hydroxybenzoyl)-, hexyl ester', 'UNII-ANQ870JD20', 'SCHEMBL269491', 'n-Hexyl 2-(4-Diethylamino-2-hydroxybenzoyl)benzoate', 'C24H31NO4', 'DTXSID60184370', 'CHEBI:136006', 'BCP17620', 'MFCD11616752', 'AKOS024462406', 'DB11269', 'SB83661', 'diethylamino hydroxybenzoyl hexyl benzoat', 'DS-18618', 'PD071990', 'HY-109656', 'CS-0033786', 'NS00019490', 'D94639', 'EC 443-860-6', 'EN300-7414270', 'A855069', 'Hexyl2-(4-(diethylamino)-2-hydroxybenzoyl)benzoate', 'Q5275146', 'DIETHYLAMINO HYDROXYBENZOYL HEXYL BENZOATE [MI]', 'n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)-benzoate', 'DIETHYLAMINO HYDROXYBENZOYL HEXYL BENZOATE [INCI]', 'DIETHYLAMINO HYDROXYBENZOYL HEXYL BENZOATE [WHO-DD]', 'HEXYL 2-(1-(DIETHYLAMINOHYDROXYPHENYL)METHANOYL)BENZOATE', 'Hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate, analytical standard', '2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid hexyl ester; Hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate; Uvinul A Plus; n-Hexyl 2-(4-Diethylamino-2-hydroxybenzoyl)benzoate', 'Diethylamino Hydroxybenzoyl Hexyl Benzoate, Pharmaceutical Secondary Standard; Certified Reference Material', 'DHHBDHHB', 'FT-0660413', '2-[2-Hydroxy-4-(diethylamino)benzoyl]benzoic acid hexyl ester', 'DHHB', '302776-68-7', 'Diethylamino hydroxybenzoyl hexyl benzoate', '302776-68-7']	397.225308	4.199350000000004	positive	mcebio	pluskal_mce_1D2_F23_id
GYJZZAJJENTSTP-NHFPKVKZSA-N	GYJZZAJJENTSTP	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(c3cnccc3)=CCC12	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12	154229-21-7	['154229-21-7', 'D4-abiraterone', 'Androsta-4,16-dien-3-one, 17-(3-pyridinyl)-', 'Delta4-abiraterone', 'CB-7627', '17-(3-Pyridinyl)-androsta-4,16-dien-3-one', '17-(3-pyridinyl)-androsta-4,16-diene-3-one', 'Abiraterone D4A metabolite', 'Z2L6XS2R7H', 'CHEMBL132778', '(8R,9S,10R,13S,14S)-10,13-Dimethyl-17-(pyridin-3-yl)-6,7,8,9,10,11,12,13,14,15-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', '(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one', '17-(3-Pyridyl)androsta-4,16-dien-3-one', '(8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one', '(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'CB 7627', 'o4-Abiraterone', '?4-abiraterone', 'U7P', 'Abiraterone (D4A)', 'UNII-Z2L6XS2R7H', '.DELTA.4-ABIRATERONE', 'SCHEMBL1961409', 'DTXSID90934961', 'GYJZZAJJENTSTP-NHFPKVKZSA-N', 'BDBM50216168', 'CB7627', 'AKOS028109269', 'MS-25350', 'HY-109619', 'CS-0033729', '17-(3-PYRIDINYL)ANDROSTA-4,16-DIEN-3-ONE', 'Q30647364', 'Δ4-Abiraterone; CB-7627; Abiraterone D4A metabolite', '154229-21-7', 'D4-abiraterone', '154229-21-7']	347.224915	5.552090000000006	positive	mcebio	pluskal_mce_1D2_F23_id
RTLULCVBFCRQKI-UHFFFAOYSA-N	RTLULCVBFCRQKI	Nc1c(S(=O)(=O)O)cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)c(S(=O)(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O	Nc1c(S(=O)(=O)O)cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)c(S(=O)(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O	Reactive Blue 4	"['Reactive Blue 4', 'Procion blue MX-R', '13324-20-4', 'C.I. Reactive Blue 4', 'Ostazin Brilliant Blue S-R', 'MFCD00001218', 'NSC364368', 'NSC-364368', '1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid', '2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-', '1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid', '2-Anthracenesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-', 'Procion Brilliant Blue MR', 'Helaktyn Pure Blue FR', 'Procion Brilliant Blue RS', 'Mikacion Brilliant Blue RS', 'Modr Reaktivni 4 [Czech]', 'Modr Reaktivni 4', ""1-Amino-4-(2'-(4',6'-dichloro-s-triazin-2-yl)amino)phenylamino)9,10-dihydro-9,10-dioxoanthracene-2,4'-disulphonic acid"", 'Procion Brilliant Blue MX-R', 'EINECS 236-363-9', 'NSC 364368', 'blue', 'BRN 0602258', 'Procion', 'C.I. 61205', 'Helaktyn Blue FR', 'Reactive Blue MR', '1-Amino-4-({3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid', 'REACTIVE BRILLIANT BLUE X-BR', 'Dye content 35 %', 'Sigma Reactive Blue 4', 'Procion(R) blue MX-R', 'Brilliant blue X-BR 140', 'SCHEMBL430581', 'M3J92M47JZ', 'CHEMBL1741102', 'DTXSID2065412', 'RTLULCVBFCRQKI-UHFFFAOYSA-N', 'Reactive Blue 4 Dye Content 35%', 'Reactive Blue 4, Dye content 35 %', 'AKOS030228255', 'Reactive Blue 4, dye content ca 40%', '1-Amino-4-[3-(4,6-dichlorotriazin-2-ylamino)-4-sulfophenylamino]anthraquinone-2-sulfonic acid', '1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid', '2-Anthracenesulfonic acid, 1-amino-4-(3-((4,6-dichloro-s-triazin-2-yl)amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo-', 'MS-30894', 'PD054618', 'Reactive Blue 4-Agarose, prepacked column', 'HY-125815', 'Reactive Blue 4-Agarose, saline suspension', 'CS-0100024', 'NS00084878', 'A934805', 'J-006337', 'Reactive Blue 4-Agarose, lyophilized powder (stabilized with lactose)', '1-amino-4-(3-(4,6-dichloro-1,3,5-triazin-2-ylamino)-4-sulfophenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid', '1-Amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid', '2-Anthraquinonesulfonic acid, 1-amino-4-[3-[(4,6-dichloro-s-triazin-2-yl)amino]-4-sulfoanilino]-', 'C.I.Reactive Blue 4', 'FT-0688142', 'Reactive Blue 4', 'Reactive Blue 4', '13324-20-4']"	635.969159	1.178690000000001	missing	mcebio	pluskal_mce_1D2_F23_id
ZMCHBSMFKQYNKA-UHFFFAOYSA-N	ZMCHBSMFKQYNKA	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)O	2-Aminobenzenesulfonic acid	['2-Aminobenzenesulfonic acid', '88-21-1', 'Orthanilic acid', 'Aniline-2-sulfonic acid', 'o-Aminobenzenesulfonic acid', '2-Aminobenzenesulphonic acid', 'o-Sulfanilic acid', 'Aniline-o-sulfonic acid', '2-Sulfanilic acid', 'Aniline-o-sulphonic acid', '1-Aminobenzene-2-sulfonic acid', 'Benzenesulfonic acid, o-amino-', 'Benzenesulfonic acid, 2-amino-', '2-amino-benzenesulfonic acid', 'Anilino-o-sulfonic acid', 'Anilino-2-sulfonic acid', 'Anilino-o-sulphonic acid', 'o-Aminophenylsulfonic acid', 'NSC 147', '2-aminobenzene-1-sulfonic acid', 'ZB9JSA4BH0', 'O-ANILINESULFONIC ACID', 'CHEBI:1015', 'DTXSID1024463', 'NSC-147', 'MFCD00007705', 'CCRIS 4575', 'EINECS 201-810-9', 'UNII-ZB9JSA4BH0', 'AI3-52212', '2-Sulfoaniline', '2-sulfo-aniline', 'o-sulphanilic acid', 'Aniline-2-sulfonate', '2-anilinesulfonic acid', 'aminobenzenesulphonic acid', 'Orthanilic acid (Aniline-2-sulfonic acid)', 'aniline-2-sulphonic acid', '2-Aminobenzenesulfonicacid', 'bmse000766', 'EC 201-810-9', 'SCHEMBL90023', 'ORTHANILIC ACID [MI]', 'DTXCID204463', 'NSC147', '1-aminobenzene-2-sulphonic acid', 'Aniline-2-sulfonic acid, 95%', 'CHEMBL1372690', 'Tox21_200956', 's6032', 'STL163408', 'AMINOBENZENESULFONIC ACID, 2-', 'AKOS000299114', 'CS-W016018', 'HY-W015302', 'CAS-88-21-1', 'NCGC00091721-01', 'NCGC00091721-02', 'NCGC00258509-01', 'AC-11378', 'AM101461', 'TS-00165', 'DB-057050', 'A0266', 'NS00002203', 'EN300-79575', 'C06333', 'D71116', 'Q2031743', 'W-100412', 'F0001-2187', 'Z1211373913', 'InChI=1/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10', 'Orthanilic acid, 95%', 'FT-0631415', '2-Aminobenzenesulfonic acid', '2-Aminobenzenesulfonic acid', '88-21-1']	173.014664	0.0268800000000001	negative	mcebio	pluskal_mce_1D2_F23_id
MIGJEXKBUJPKJF-UHFFFAOYSA-N	MIGJEXKBUJPKJF	CC(=O)n1c2c(CCCC2=O)c2ccccc21	CC(=O)n1c2c(CCCC2=O)c2ccccc21	MS7972	['MS7972', '352553-42-5', '9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE', '9-acetyl-3,4-dihydro-2H-carbazol-1-one', 'CHEMBL1236441', 'starbld0005432', 'Cambridge id 5477972', 'Oprea1_302910', 'GTPL7508', 'SCHEMBL5322539', 'BDBM50158692', 'AKOS024322726', 'DB08655', 'MS-23288', 'HY-119053', 'CS-0066720', 'NS00068275', 'G12515', 'AB00086510-01', 'Q27087805', 'MS7972', 'MS7972', '352553-42-5']	227.094629	2.28256	missing	mcebio	pluskal_mce_1D2_F23_id
FONIWJIDLJEJTL-UHFFFAOYSA-N	FONIWJIDLJEJTL	CC(=O)NCCCCNCCCN	CC(=O)NCCCCNCCCN	N8-Acetylspermidine	['N8-Acetylspermidine', 'N(8)-acetylspermidine', '13431-24-8', 'N-{4-[(3-aminopropyl)amino]butyl}acetamide', 'N-[4-(3-aminopropylamino)butyl]acetamide', 'N(8)-Monoacetylspermidine', 'N8-Acetylspermidine dihydrochloride', 'CHEBI:27911', 'N-(4-((3-aminopropyl)amino)butyl)acetamide', '34450-15-2', 'Acetamide, N-(4-((3-aminopropyl)amino)butyl)-', 'Acetamide, N-[4-[(3-aminopropyl)amino]butyl]-', 'acetylspermidine', 'Q9C', 'KBioGR_002466', 'KBioSS_002473', 'CHEMBL78630', 'SCHEMBL183049', 'KBio2_002466', 'KBio2_005034', 'KBio2_007602', 'KBio3_002944', 'DTXSID60158637', 'cMAP_000056', 'FONIWJIDLJEJTL-UHFFFAOYSA-N', 'NS00014883', 'N-[4-[(3-aminopropyl)amino]butyl]-Acetamide', 'C01029', 'Q3869341', 'N8-Acetylspermidine', 'N8-Acetylspermidine dihydrochloride', '34450-15-2']	187.168462	-0.1588999999999986	missing	mcebio	pluskal_mce_1D2_F23_id
DDFLFKTXUWPNMV-UAKAABGRSA-N	DDFLFKTXUWPNMV	Nc1c2ncn(C3OC(C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1	EB-47	"['EB-47', 'CHEMBL1173120', '366454-36-6', '2-(4-((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-carbonyl)piperazin-1-yl)-N-(1-oxoisoindolin-4-yl)acetamide', '2-[4-[(2s,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]carbonylpiperazin-1-Yl]-N-(1-Oxidanylidene-2,3-Dihydroisoindol-4-Yl)ethanamide', '2-[4-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide', 'EB 47', 'SCHEMBL20738074', 'BDBM50322362', 'AKOS030525959', 'EB-47, >=98% (HPLC), solid', 'NCGC00165792-01', 'HY-15046', 'TS-07796', 'CS-0003719', '2-(4-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}piperazin-1-yl)-N-[(4Z)-1-oxo-1,2-dihydro-4H-isoindol-4-ylidene]acetamide (non-preferred name)', '1190332-25-2', 'EB-47 (dihydrochloride)', 'EB-47 dihydrochloride', 'EB47', 'SCHEMBL15105495', 'GLXC-26050', ""5'-Deoxy-5'-[4-[2-[(2,3-dihydro-1-oxo-1H-isoindol-4-yl)amino]-2-oxoethyl]-1-piperazinyl]-5'-oxoadenosine Dihydrochloride"", 'MS-30695', 'HY-108631', 'CS-0029349', 'EB-47', 'EB-47 (dihydrochloride)', '1190332-25-2']"	537.20843	-3.245059999999996	both	mcebio	pluskal_mce_1D2_F23_id
VOFLAIHEELWYGO-UHFFFAOYSA-N	VOFLAIHEELWYGO	O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21	O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21	Dotinurad	['Dotinurad', '1285572-51-1', 'FYU-981', 'Dotinurad [INN]', '(3,5-dichloro-4-hydroxyphenyl)(1,1-dioxidobenzo[d]thiazol-3(2H)-yl)methanone', '305EB53128', '(3,5-dichloro-4-hydroxyphenyl)-(1,1-dioxo-2H-1,3-benzothiazol-3-yl)methanone', 'Urece', 'Methanone, (3,5-dichloro-4-hydroxyphenyl)(1,1-dioxido-3(2H)-benzothiazolyl)-', 'Urece (TN)', 'Dotinurad (JAN/INN)', 'DOTINURAD [JAN]', 'DOTINURAD [WHO-DD]', 'FYU981', 'CHEMBL4594446', 'SCHEMBL10322525', 'GTPL11389', 'VOFLAIHEELWYGO-UHFFFAOYSA-N', 'UNII-305EB53128', 'EX-A5737', 'BDBM50561689', 'AKOS040741664', 'TS-07977', 'DB-145795', 'HY-109031', 'CS-0030545', 'D11071', '(3,5-Dichloro-4-hydroxyphenyl)(1,1-dioxido-3(2h)-benzothiazolyl)methanone', '3-(3,5-dichloro-4-hydroxybenzoyl)-2H-1??,3-benzothiazole-1,1-dione', '3-(3,5-dichloro-4-hydroxybenzoyl)-1,1-dioxo-2,3-dihydro-1,3-benzothiazole', 'Dotinurad', 'Dotinurad', '1285572-51-1']	356.962934	2.08486	missing	mcebio	pluskal_mce_1D2_F24_id
DSTWHRGOCUOKDE-UHFFFAOYSA-N	DSTWHRGOCUOKDE	O=C(c1ccc(-c2nc3c(cc(F)cc3)o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1	O=C(c1ccc(-c2nc3c(cc(F)cc3)o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1	FT113	['FT113', '1630808-89-7', '(4-(4-(6-fluorobenzo[d]oxazol-2-yl)benzoyl)piperazin-1-yl)(1-hydroxycyclopropyl)methanone', 'FT-113', 'CHEMBL4565279', 'FT-113;FT 113', '[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone', 'SCHEMBL17389770', 'BCP30637', 'BCP31017', 'EX-A2987', 'BDBM50526381', 's6666', 'ZB1585', 'AKOS037648782', 'AC-35622', 'BS-15579', 'HY-111551', 'CS-0087124', 'D81102', '1-{4-[4-(6-fluoro-1,3-benzoxazol-2-yl)benzoyl]piperazine-1-carbonyl}cyclopropan-1-ol', 'FT113', 'FT113', '1630808-89-7']	409.143784	1.5800499999999995	both	mcebio	pluskal_mce_1D2_F24_id
ACOXQYLJOQAHST-ZDUSSCGKSA-N	ACOXQYLJOQAHST	CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1	CC(C)S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1	376594-67-1	['376594-67-1', 'LY450108', '(R)-3,5-difluoro-N-(4-(1-(1-methylethylsulfonamido)propan-2-yl)phenyl)benzamide', 'LY 450108', 'LY-450108', 'C19H22F2N2O3S', 'JT47TQ8QOS', '(R)-3,5-Difluoro-N-(4-(1-(1-methylethylsulfonamido)-propan-2-yl)phenyl)benzamide', 'N-[4-[(1R)-1-Methyl-2-[[(1-methylethyl)sulfonyl]amino]ethyl]phenyl]3,5-difluorophenylcarboxamide', '3,5-difluoro-N-[4-[(2R)-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzamide', '3,5-DIFLUORO-N-{4-[(2R)-1-(PROPANE-2-SULFONAMIDO)PROPAN-2-YL]PHENYL}BENZAMIDE', 'ACOXQYLJOQAHST-ZDUSSCGKSA-N', 'UNII-JT47TQ8QOS', 'SCHEMBL6554355', 'CHEMBL1214201', 'DTXSID10431720', 'BCP06875', 'AKOS025149442', 'CS-1090', 'NCGC00370740-02', 'NCGC00370740-04', 'AC-37082', 'AS-16420', 'HY-10935', 'A899641', '(R)-3,5-Difluoro-N-(4-(1-((1-methylethyl)sulfonamido)propan-2-yl)phenyl)benzamide', '3,5-DIFLUORO-N-(4-((1R)-1-METHYL-2-(((1-METHYLETHYL)SULFONYL)AMINO)ETHYL)PHENYL)-BENZAMIDE', '3,5-DIFLUORO-N-(4-((1R)-1-METHYL-2-(((1-METHYLETHYL)SULFONYL)AMINO)ETHYL)PHENYL)BENZAMIDE', 'BENZAMIDE, 3,5-DIFLUORO-N-(4-((1R)-1-METHYL-2-(((1-METHYLETHYL)SULFONYL)AMINO)ETHYL)PHENYL)-', 'n-[4((1r)-1-methyl-2-{[(methylethyl)sulfonyl]amino}ethyl)phenyl](3,5-difluorophenyl)carboxamide', 'n-[4-((1r)-1-methyl-2-{[(methylethyl)sulfonyl]amino}ethyl)phenyl](3,5-difluorophenyl)carboxamide', '376594-67-1', 'LY450108', '376594-67-1']	396.13192	3.158370000000001	both	mcebio	pluskal_mce_1D2_F24_id
ULRDYYKSPCRXAJ-KRWDZBQOSA-N	ULRDYYKSPCRXAJ	CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1	CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1	MIBAMPATOR	"['MIBAMPATOR', '375345-95-2', 'LY451395', 'LY 451395', 'LY-451395', ""(R)-N-(2-(4'-(2-(Methylsulfonamido)ethyl)-[1,1'-biphenyl]-4-yl)propyl)propane-2-sulfonamide"", 'A9V5BW73UU', 'CHEMBL1277001', ""N-((2R)-2-(4'-(2-((Methylsulfonyl)amino)ethyl)biphenyl-4-yl)propyl)propane-2-sulfonamide"", ""2-Propanesulfonamide, N-((2R)-2-(4'-(2-((methylsulfonyl)amino)ethyl)(1,1'-biphenyl)-4-yl)propyl)-"", 'UNII-A9V5BW73UU', 'N-[(2R)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide', 'Mibampator [USAN:INN]', 'N-[(2R)-2-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide', 'MIBAMPATOR [INN]', 'Mibampator (USAN/INN)', 'MIBAMPATOR [USAN]', 'MIBAMPATOR [WHO-DD]', 'SCHEMBL3045499', 'DTXSID20190977', 'BCP28335', 'BDBM50330415', 'MFCD18251566', 'AKOS027338712', 'CS-3166', 'DB12717', 'NCGC00390642-01', 'HY-10934', 'MS-27869', 'LY-451395; LY451395; Mibampator', 'NS00068333', 'D09931', 'Q27273819', ""(R)-N-(2-(4''-(2-(methylsulfonamido)ethyl)biphenyl-4-yl)propyl)propane-2-sulfonamide"", '((2R)-2-(4-(4-(2-((METHYLSULFONYL)AMINO)ETHYL)PHENYL)PHENYL)PROPYL)((1-METHYLETHYL)SULFONYL)AMINE', '8SO', 'J3.560.858C', 'MIBAMPATOR', 'Mibampator', '375345-95-2']"	438.164699	2.3871600000000006	both	mcebio	pluskal_mce_1D2_F24_id
JFISYPWOVQNHLS-LBXGSASVSA-N	JFISYPWOVQNHLS	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	Palmitodiolein	"['Palmitodiolein', '2190-30-9', '1,2-Dioleoyl-3-palmitoylglycerol', 'Triglyceride OOP', 'Triglyceride POO', 'Glycerol dioleate palmitate', '1,2-Dioleoyl-3-palmitoyl-rac-glycerol', 'Palmitoyl-dioleylglycerol', '1,2-Dioleo-3-palmitin', '1-Palmito-2,3-diolein', '3-Palmito-1,2-diolein', '1-Palmito-2-oleo-3-olein', 'Glyceryl 1-palmitate-2,3-dioleate', '27071-84-7', 'UNII-YDE56N1T4L', 'YDE56N1T4L', '1,2-DIOLEOYL-3-PALMITIN', 'PALMITIN, 2,3-DIOLEO-1-', '[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate', 'OLEIN, 3-PALMITO-1,2-DI-', '2-OLEOYL-1-OLEOYL-3-PALMITIN', '3-Palmito-1,2-diolein, (+/-)-', ""9-Octadecenoic acid (9Z)-, 1,1'-(1-(((1-oxohexadecyl)oxy)methyl)-1,2-ethanediyl) ester"", '9-OCTADECENOIC ACID (9Z)-, 1-(((1-OXOHEXADECYL)OXY)METHYL)-1,2-ETHANEDIYL ESTER', '9-OCTADECENOIC ACID (Z)-, 1-(((1-OXOHEXADECYL)OXY)METHYL)-1,2-ETHANEDIYL ESTER', 'TAG(16:0/18:1/18:1)', 'TG 16:0_18:1_18:1', 'TG(16:0/18:1/18:1)', 'Palmitodiolen', '1,2-OLEIN-3-PALMITIN', 'Olein, palmitodi-', 'SCHEMBL2733340', 'CHEBI:75848', 'DTXSID601302803', 'AKOS027378576', 'Triacylglycerol(16:0/18:1/18:1)', 'AS-73609', 'TG(16:0/18:1omega9/18:1omega9)', 'HY-112132', 'CS-0043447', 'G12570', 'RAC-GLYCERYL 1,2-DIOLEATE 3-PALMITATE', 'Triacylglycerol(16:0/18:1omega9/18:1omega9)', '1,2-di-(9Z)-octadecenoyl-3-hexadecanoylglycerol', '1-hexadecanoyl-2,3-di-(9Z)-octadecenoylglycerol', 'Q27145595', ""3-(hexadecanoyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate"", '1-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE', '9-Octadecenoic acid (Z)-, diester with 1,2,3-propanetriol monohexadecanoate', 'Triglyceride POO; Glycerol dioleate palmitate; 1,2-Dioleoyl-3-palmitoylglycerol', 'Palmitodiolein', 'Palmitodiolein', '2190-30-9']"	858.767641	17.540899999999972	missing	mcebio	pluskal_mce_1D2_F24_id
QXURFIGBRGWPQD-UHFFFAOYSA-N	QXURFIGBRGWPQD	CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1	CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1	2307249-33-6	['2307249-33-6', 'BAY885', 'BAY-885', 'CHEMBL4445670', '(2-amino-4-(trifluoromethoxy)phenyl)(4-(7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl)methanone', '[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone', '2-{4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidine-1-carbonyl}-5-(trifluoromethoxy)aniline', 'SCHEMBL21332274', 'GTPL10183', 'QXURFIGBRGWPQD-UHFFFAOYSA-N', 'EX-A4048', 'BDBM50507989', 's8896', 'AKOS040732547', 'compound 41 [PMID: 30563338]', 'AC-36488', 'MS-29572', 'CID 134128280', 'HY-112082', 'CS-0043294', 'E73438', '2307249-33-6', 'BAY885', '2307249-33-6']	515.225658	1.5157299999999996	positive	mcebio	pluskal_mce_1D2_F24_id
RZKDEGZIFSJVNA-IBGZPJMESA-N	RZKDEGZIFSJVNA	CC1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1	C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1	Camicinal	['Camicinal', 'GSK962040', '923565-21-3', 'Camicinal free base', 'GSK 962040', 'GSK-962040', 'Camicinal [USAN:INN]', 'UNII-3C8348951H', 'N-(3-fluorophenyl)-1-((4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)acetyl)-4-piperidinamine', 'CHEMBL489095', '3C8348951H', 'GSK962040B', 'GSK-962040B', '923565-21-3 (free base)', '(S)-1-(4-((3-fluorophenyl)amino)piperidin-1-yl)-2-(4-((3-methylpiperazin-1-yl)methyl)phenyl)ethan-1-one', '1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone', 'Ethanone, 1-(4-((3-fluorophenyl)amino)-1-piperidinyl)-2-(4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)-', 'GSK962040 hydrochloride', '1-(4-((3-FLUOROPHENYL)AMINO)PIPERIDIN-1-YL)-2-(4-(((3S)-3-METHYLPIPERAZIN-1-YL)METHYL)PHENYL)ETHAN-1-ONE', '1-{4-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(4-{[(3S)-3-methylpiperazin-1-yl]methyl}phenyl)ethan-1-one', 'N-(3-Fluorophenyl)-1-[(4-([(3S)-3-methyl-1-piperazinyl]methyl)phenyl)acetyl]-4-piperidinamine', 'CAMICINAL [INN]', 'Camicinal (USAN/INN)', 'CAMICINAL [USAN]', 'CAMICINAL [WHO-DD]', 'GTPL4035', 'SCHEMBL1704099', 'CHEBI:177624', 'DTXSID901025606', 'BDBM50292978', 'AKOS030527001', 'DB12567', 'NCGC00378581-01', 'HY-10922', 'MS-27473', 'NS00072114', 'D10330', 'F85006', 'A917513', 'Q27075653', '1-[4-(3-luoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone', '1-[4-[(3-fluorophenyl)amino]piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone', '923565-22-4', 'Camicinal;GSK 962040;GSK-962040', 'Camicinal', 'Camicinal', '923565-21-3']	424.26384	2.7749700000000006	positive	mcebio	pluskal_mce_1D2_F24_id
MNTIJYGEITVWHU-SNVBAGLBSA-N	MNTIJYGEITVWHU	O=S1(=O)NC2CCCN2c2ccccc21	O=S1(=O)N[C@H]2CCCN2c2ccccc21	175340-20-2	['175340-20-2', 'S 18986', 'S-18986', 'S18986', '(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide', 'IA262432Y9', '(3aS)-2,3,3a,4-Tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-5,5-dioxide', 'UNII-IA262432Y9', '(3AS)-2,3,3A,4-TETRAHYDRO-1H-PYRROLO(2,1-C)(1,2,4)BENZOTHIADIAZINE 5,5-DIOXIDE', 'MNTIJYGEITVWHU-SNVBAGLBSA-N', 'S18986-1', 'CHEMBL320642', 'GTPL4304', 'S 18986-1', 'SCHEMBL6622911', 'DTXSID40938656', 'EX-A818', 'S 18986 [WHO-DD]', '(S)-2,3-dihydro-(3,4)cyclopentano-1,2,4-benzothiadiazine-1,1-dioxide', 'AKOS024457867', 'CID 637863', 'HY-10936', 'TS-08013', 'CS-0002898', 'E98691', 'Q5552687', '(+)-S-18986', '(+)-(S)-2,3,3a,4-Tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-5,5-dioxide', '(3aS)-5,5Dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine', '(6S)-8|E?-thia-2,7-diazatricyclo[7.4.0.0?,?]trideca-1(9),10,12-triene-8,8-dione', '(6S)-8$l^{6}-thia-2,7-diazatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-triene-8,8-dione', '1H-PYRROLO(2,1-C)(1,2,4)BENZOTHIADIAZINE, 2,3,3A,4-TETRAHYDRO-, 5,5-DIOXIDE, (3AS)-', '175340-20-2', 'S 18986', '175340-20-2']	224.061949	0.4161799999999998	positive	mcebio	pluskal_mce_1D2_F24_id
XPLZTJWZDBFWDE-UHFFFAOYSA-N	XPLZTJWZDBFWDE	Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1	Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1	Ropsacitinib	['Ropsacitinib', '2127109-84-4', 'Tyk2-IN-8', 'PF-06826647', 'Ropsacitinib [USAN]', 'HY5SOV7O0Q', '2127109-85-5', '3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile', 'Cyclobutaneacetonitrile, 3-cyano-1-(4-(6-(1-methyl-1H-pyrazol-4- yl)pyrazolo(1,5-a)pyrazin-4-yl)-1H-pyrazol-1-yl)-, trans-', 'trans-3-(Cyanomethyl)-3-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl)-1H-pyrazol-1-yl)cyclobutanecarbonitrile', 'trans-3-Cyano-1-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyrazin-4-yl)- 1H-pyrazol-1-yl)-cyclobutaneacetonitrile', '3-(cyanomethyl)-3-{4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl}cyclobutane-1-carbonitrile', 'UNII-HY5SOV7O0Q', 'ROPSACITINIB [INN]', 'CHEMBL4459585', 'CHEMBL4740298', 'SCHEMBL19253418', 'SCHEMBL19253420', 'SCHEMBL19271747', 'SCHEMBL19276506', 'GTPL11613', 'BDBM305820', 'BDBM305821', 'PF647', 'BCP33615', 'EX-A4020', 'US10144738, Example 19', 'US10144738, Example 20', 'PF-647', 's9676', 'WHO 11834', 'AKOS040740478', 'AKOS040740479', 'HY-126290A', 'compound 22 [PMID: 32787094]', 'AC-36458', 'TS-07904', 'HY-126290', 'PF-06826647( Tyk2-IN-8)', 'CS-0101462', 'CS-0114967', 'PF06826647', '(1r,3r)-3-(Cyanomethyl)-3-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl)-1H-pyrazol-1-yl)cyclobutane-1-carbonitrile', '(1r,3r)-3-(cyanomethyl)-3-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl)-1H-pyrazol-1-yl)cyclobutanecarbonitrile', '(1s,3s)-3-(Cyanomethyl)-3-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl)-1H-pyrazol-1-yl)cyclobutane-1-carbonitrile', 'MFCD32197240', 'Ropsacitinib', 'PF-06826647', '2127109-84-4']	383.160692	1.56161	both	mcebio	pluskal_mce_1D2_F24_id
FJZZPCZKBUKGGU-AUSIDOKSSA-N	FJZZPCZKBUKGGU	CCCCCCCC(=O)NC(CN1CCCC1)C(O)c1cc2c(cc1)OCCO2	CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2	ELIGLUSTAT	"['ELIGLUSTAT', '491833-29-5', 'Genz-99067', 'Genz 99067', 'GENZ-112638', 'N-((1R,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide', 'UNII-DR40J4WA67', 'Eliglustat free base', 'DR40J4WA67', 'CHEBI:82752', '491833-29-5 (free base)', 'N-[(1r,2r)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide', 'N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(pyrrolidin-1-ylmethyl)ethyl)octanamide', 'Octanamide, N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl)-', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide', 'Eliglustat [USAN:INN]', 'Eliglustatum', 'N-((1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl)octanamide', 'N-((1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide', 'N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl]octanamide', 'MFCD19443735', 'ELIGLUSTAT [MI]', 'ELIGLUSTAT [INN]', 'Eliglustat (USAN/INN)', 'ELIGLUSTAT [USAN]', 'ELIGLUSTAT [VANDF]', 'Eliglustat(Genz-99067)', 'Eliglustat; Genz 99067', 'ELIGLUSTAT [WHO-DD]', 'SCHEMBL421755', 'GTPL7536', 'CHEMBL2110588', 'A16AX10', 'DTXSID20964175', 'GLXC-90436', 'EX-A2301', 'N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1- pyrrolidinyl)-2-propanyl]octanamide;eliglustat tartrate', 's7852', 'AKOS022185521', 'CCG-101413', 'CS-5424', 'DB09039', 'NCGC00509905-01', 'AC-35323', 'BS-17368', 'HY-14885', 'NS00040664', 'D09893', 'EN300-259910', 'F53213', 'Q21011224', '1000191-50-3', 'N-((1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(PYRROLIDIN-1- YLMETHYL)ETHYL)OCTANAMIDE', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide', 'N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide', 'OCTANAMIDE, N-((1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(1- PYRROLIDINYLMETHYL)ETHYL)-', 'Octanamide, N-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-; N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide; Cerdelga; Eliglustat; Genz 99067', 'Eliglustat (Tartrate)', '928659-70-5', 'Eliglustat (hemitartrate)', 'Eliglustat tartrate', 'eliglustat hemitartrate', 'Cerdelga', 'Agalsidase beta', '104138-64-9', 'Eliglustat tartrate [USAN]', 'Genz 112638', '928659-70-5 (tartrate)', 'Eliglustat hemitartrate (Genz-112638)', 'N0493335P3', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide;(2R,3R)-2,3-dihydroxybutanedioic acid', 'N-((1R,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide hemi((2R,3R)-2,3-dihydroxysuccinate)', 'Genz-112638;Eliglustat tartrate', 'UNII-N0493335P3', 'Cerdelga (TN)', 'eliglustat L-tartrate', 'ELIGLUSTAT TARTRATE [MI]', 'CHEBI:83353', 'Eliglustat tartrate (JAN/USAN)', 'DTXSID50239166', 'ELIGLUSTAT TARTRATE [JAN]', 'Eliglustat tartrateGenz-112638', 'ELIGLUSTAT TARTRATE [WHO-DD]', 'HY-14885A', 'Genz-112638;Eliglustat hemitartrate', 'CS-5423', 'EX-A2301-1', 'ELIGLUSTAT TARTRATE [ORANGE BOOK]', 'AC-35333', 'bis(N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(pyrrolidin-1- ylmethyl)ethyl)octanamide) (2R,3R)-2,3-dihydroxybutanedioate', 'MS-31794', 'Octanamide, N-((1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1- pyrrolidinylmethyl)ethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)', 'CERDELGA COMPONENT ELIGLUSTAT TARTRATE', 'S4433', 'C16736', 'D09894', 'ELIGLUSTAT TARTRATE COMPONENT OF CERDELGA', 'Q27156779', ""(1R,2R)-OCTANOIC ACID(2-(2',3'-DIHYDRO-BENZO(1,4) DIOXIN-6'-YL)-2-HYDROXY-1-PYRROLIDIN-1-YLMETHYL-ETHYL)-AMIDE-L-TARTARIC ACID SALT"", 'bis{1-[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-(octanoylamino)propyl]pyrrolidinium} (2R,3R)-2,3-dihydroxysuccinate', 'bis{N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide} (2R,3R)-2,3-dihydroxysuccinic acid', 'N-((1R,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide ((2R,3R)-2,3-dihydroxysuccinate)(2:1)', 'OCTANAMIDE, N-((1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(1-PYRROLIDINYLMETHYL)ETHYL)-, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE (2:1)', 'Genz-112638; Eliglustat tartrate', 'ELIGLUSTAT', 'Eliglustat (hemitartrate)', '928659-70-5']"	404.267508	2.452770000000001	positive	mcebio	pluskal_mce_1D2_F24_id
TXEIIPDJKFWEEC-UHFFFAOYSA-N	TXEIIPDJKFWEEC	O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2	O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2	TAFAMIDIS	"['TAFAMIDIS', '594839-88-0', 'Vyndamax', 'FX-1006', '2-(3,5-Dichlorophenyl)-1,3-Benzoxazole-6-Carboxylic Acid', '2-(3,5-Dichlorophenyl)-6-benzoxazole carboxylic acid', 'tafamidisum', '8FG9H9D31J', 'CHEBI:78538', '2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carboxylic acid', 'C14H7Cl2NO3', 'UNII-8FG9H9D31J', '2-(3,5-dichlorophenyl)benzoxazole-6-carboxylic acid', 'FX1006', 'FX-1005', 'PF-06291826(Tafamidis)', 'DTXSID00208185', '594839-88-0 (free acid)', 'MFCD16621109', '6-Benzoxazolecarboxylic acid, 2-(3,5-dichlorophenyl)-', 'TAFAMIDIS (MART.)', 'TAFAMIDIS [MART.]', 'Tafamidis [USAN]', 'Tafamidis [USAN:INN]', '4his', 'tafamidis-meglumine', 'Vyndamax (TN)', '3MI', 'TAFAMIDIS [INN]', 'TAFAMIDIS [JAN]', 'TAFAMIDIS [MI]', 'TAFAMIDIS [WHO-DD]', 'Tafamidis (JAN/USAN/INN)', 'SCHEMBL442508', 'GTPL8378', 'TAFAMIDIS [ORANGE BOOK]', 'CHEMBL2103837', 'DTXCID20130676', 'N07XX08', 'HMS3741E09', 'BCP29089', 'EX-A3575', 'BDBM50197883', 's6465', 'AKOS017550076', 'DB11644', 'VS-0125', 'NCGC00390731-01', '137464-18-7', 'HY-14852', 'SY217402', 'NS00072572', 'C75776', 'D09673', 'EN300-307185', 'A869196', 'Q519447', 'Z1443584665', 'Discontinued until Pfizer approves it for our agreement""""', '2-(3,5-Dichlorophenyl)-1,3-benzoxazole-6-carboxylic  acid', 'DB-072645', 'FT-0674793', 'A14111', '2-(3,5-Dichloro-phenyl)-benzooxazole-6-carboxylic acid', 'TAFAMIDIS', 'Tafamidis', '594839-88-0']"	306.980298	3.636650000000001	negative	mcebio	pluskal_mce_1D2_G1_id
QEFRNWWLZKMPFJ-CQIZIWTCSA-N	QEFRNWWLZKMPFJ	C[S+]([O-])CCC(N)C(=O)O	C[S+]([O-])CC[C@@H](N)C(=O)O	d-methionine sulfoxide	['d-methionine sulfoxide', '21056-56-4', 'D-methionine S-oxide', 'D-Methionine, S-oxide', '(2R)-2-amino-4-methylsulfinylbutanoic acid', '(2R)-2-amino-4-methanesulfinylbutanoic acid', '(2R)-2-amino-4-(methylsulfinyl)butanoic acid', 'L-2-Amino-4-(methylsulfinyl)butanoic acid', 'SCHEMBL288041', 'CHEBI:49034', 'DTXSID10276416', 'AKOS030570625', 'MS-22900', 'HY-129770', 'CS-0107781', 'F78657', 'EN300-1299578', 'Q27121444', '(R)-2-Amino-4-(methylsulfinyl)butyric acid', 'D-Methionine sulfoxide (hydrochloride)', 'HY-129770A', 'MS-23091', 'CS-0111670', 'D-Methionine sulfoxide hydrochloride (21056-56-4 free base)', '62697-73-8', 'd-methionine sulfoxide', 'D-Methionine sulfoxide (hydrochloride)', '62697-73-8']	165.045964	-0.8330999999999991	positive	mcebio	pluskal_mce_1D2_G1_id
LONXCUOJVJLTIP-UHFFFAOYSA-N	LONXCUOJVJLTIP	O=S1(=O)N=C(Nc2ccccc2N2CCCC2)c2ccccc21	O=S1(=O)N=C(Nc2ccccc2N2CCCC2)c2ccccc21	874590-32-6	['874590-32-6', 'M1001', '3-((2-(Pyrrolidin-1-yl)phenyl)amino)benzo[d]isothiazole 1,1-dioxide', 'N-[2-(pyrrolidin-1-yl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide', 'N-[2-(1-PYRROLIDINYL)PHENYL]-1,2-BENZISOTHIAZOL-3-AMINE 1,1-DIOXIDE', '3-{[2-(PYRROLIDIN-1-YL)PHENYL]AMINO}-1??,2-BENZOTHIAZOLE-1,1-DIONE', '1,1-dioxo-N-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine', 's1232', 'STK869139', 'AKOS000419412', 'BS-48394', 'HY-111547', 'CS-0087092', 'F76979', 'M1001?', '3-[2-(1-PYRROLIDINYL)ANILINO]-1H-1,2-BENZISOTHIAZOLE-1,1-DIONE', 'N-(2-pyrrolidin-1-ylphenyl)-1,2-benzisothiazol-3-amine 1,1-dioxide', '874590-32-6', 'M1001', '874590-32-6']	327.104148	1.92386	missing	mcebio	pluskal_mce_1D2_G1_id
XMYKNCNAZKMVQN-NYYWCZLTSA-N	XMYKNCNAZKMVQN	NC(=S)NN=Cc1c(N)cccn1	NC(=S)N/N=C/c1c(N)cccn1	Triapine	['Triapine', '3-AP', '236392-56-6', '143621-35-6', '200933-27-3', 'OCX 191', '2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide', 'PAN-811', '3-Aminopyridine-2-carboxaldehyde thiosemicarbazone', 'NSC-663249', 'U4XIL4091C', 'OCX-191', 'OCX-0191', '[(E)-(3-aminopyridin-2-yl)methylideneamino]thiourea', '3-Apct', 'Hydrazinecarbothioamide, 2-((3-amino-2-pyridinyl)methylene)-', '[(3-aminopyridin-2-yl)methylideneamino]thiourea', 'Hydrazinecarbothioamide, 2-[(3-amino-2-pyridinyl)methylene]-, (E)-', 'Pan 811', '2-((3-Aminopyridin-2-yl)methylene)hydrazine-1-carbothioamide', '(E)-2-((3-aminopyridin-2-yl)methylene)hydrazinecarbothioamide', 'NSC 663249', 'PAN811', '2-[(3-Amino-2-pyridinyl)methylene]hydrazinecarbothioamide', 'UNII-U4XIL4091C', 'PAN-811;NSC# 663249;OCX191', '3-aminopyridine-2-carbaldehyde-thiosemicarbazone', '[(E)-(3-amino-2-pyridyl)methyleneamino]thiourea', 'SCHEMBL29370', '(2E)-2-[(3-Amino-2-pyridinyl)methylene]hydrazinecarbothioamide', 'CHEMBL231616', 'OCX 191 [WHO-DD]', 'EX-A1926', 'BDBM50198892', 'MFCD00924747', 'NSC759096', 's7470', 'AKOS006273720', 'CCG-266543', 'DB11940', 'NSC-759096', 'AC-36254', 'AS-16679', 'HY-10082', 'A857776', 'A879844', 'A936642', '3-Aminopyridine-2-carboxaldehyde- thiosemicarbazone', '(e)-2-((3-aminopyridin-2-yl)methylene)hydrazine-1-carbothioamide', '3-Aminopyridine-2-carboxaldehyde-thiosemicarbazone', 'DTXSID90893923', 'A14306', 'Hydrazinecarbothioamide,2-(3-amino-2-pyridinyl)methylene-', 'PAN-811; NSC# 663249; OCX191', 'Triapine', '3-AP', '143621-35-6']	195.057866	-0.6044199999999993	missing	mcebio	pluskal_mce_1D2_G1_id
OQDPVLVUJFGPGQ-UHFFFAOYSA-N	OQDPVLVUJFGPGQ	c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1	c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1	piribedil	['piribedil', '3605-01-4', 'Trivastal', 'Trivastan', '2-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine', 'ET-495', 'EU-4200', '2-(4-Piperonyl-1-piperazinyl)pyrimidine', '2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine', 'ET 495', 'EU 4200', 'DO22K1PRDJ', '1-(2-Pyrimidyl)-4-piperonylpiperazine', 'DTXSID9045188', 'Pyrimidine, 2-(4-piperonyl-1-piperazinyl)-', 'Pyrimidine, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-', 'Piribedil (INN)', '2-(4-(3,4-Methylenedioxybenzyl)piperazino)pyrimidine', '1-(3,4-Methylenedioxybenzyl)-4-(2-pyrimidyl)piperazine', 'NCGC00015857-05', '2-(4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl)pyrimidine', '2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine', 'PIRIBEDIL [INN]', '2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine', 'Pyrimidine, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-', 'DTXCID7025188', 'CAS-3605-01-4', 'Piribedile [DCIT]', 'Piribedil [INN:DCF]', 'Piribedilum [INN-Latin]', 'Piribedile', 'Piribedilum', 'SR-01000076091', 'Trivastal (TN)', 'EINECS 222-764-6', 'BRN 0963637', 'Tocris-1031', 'PIRIBEDIL [MI]', 'Prestwick0_000980', 'Prestwick1_000980', 'Prestwick2_000980', 'Prestwick3_000980', 'UNII-DO22K1PRDJ', 'Lopac-P-9233', 'Biomol-NT_000044', 'GTPL49', 'PIRIBEDIL [MART.]', 'Cambridge id 5268291', 'PIRIBEDIL [WHO-DD]', 'Lopac0_000965', 'Oprea1_061309', 'Oprea1_215383', 'BSPBio_001019', 'SCHEMBL150101', 'SPBio_002930', 'BPBio1_001121', 'BPBio1_001269', 'CHEMBL1371770', 'BDBM85092', 'CHEBI:92833', '2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-pyrimidine', 'HMS2089M17', 'HMS3885E19', 'BCP10553', 'NSC_4850', 'Tox21_110245', 'MFCD00868264', 's3656', 'STL497889', 'AKOS001309525', 'Tox21_110245_1', 'AC-1051', 'CCG-205045', 'CS-8014', 'DB12478', 'ES-0016', 'SDCCGSBI-0050938.P003', 'NCGC00015857-01', 'NCGC00015857-02', 'NCGC00015857-03', 'NCGC00015857-04', 'NCGC00015857-06', 'NCGC00015857-07', 'NCGC00015857-09', 'NCGC00015857-16', 'NCGC00024951-01', 'NCGC00024951-02', 'NCGC00024951-03', 'HY-12707', 'CAS_3605-01-4', 'SBI-0050938.P002', 'CAS-78213-63-5', 'AB00514645', 'NS00008358', 'P2054', '2,5-diamino-4-(dimethylamino)-4-nitrostilbene', 'D07305', 'T72361', 'AB00514645-19', 'EN300-6492984', 'A823101', 'L000476', 'Q413976', 'BRD-K47936004-001-01-9', 'BRD-K47936004-003-03-1', 'SR-01000076091-11', 'Z31240640', '1-(2-Pyrimidyl)-4-(3,4-methylenedioxybenzyl)piperazine', '2-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine', '2-{4-[(1,3-dioxaindan-5-yl)methyl]piperazin-1-yl}pyrimidine', '2-(4-(Benzo[d][1 pound not3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine', '2-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine methanesulfonate', 'FT-0610865', 'piribedil', 'Piribedil', '3605-01-4']	298.142976	0.1673599999999999	positive	mcebio	pluskal_mce_1D2_G1_id
ITMLWGWTDWJSRZ-PXLXIMEGSA-N	ITMLWGWTDWJSRZ	Cc1cc(COc2cccc(C=C3C(=O)NN(c4ccccc4)C3=O)c2)ccc1	Cc1cc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)ccc1	429653-73-6	['429653-73-6', 'Y16', 'CHEMBL485210', '(E)-4-(3-((3-methylbenzyl)oxy)benzylidene)-1-phenylpyrazolidine-3,5-dione', '4-(3-((3-Methylbenzyl)oxy)benzylidene)-1-phenylpyrazolidine-3,5-dione', 'SCHEMBL25138474', 'BDBM50274241', 's6752', 'STL368063', 'AKOS005166252', 'AKOS005166258', 'CS-3879', '4-[[3-[(3-Methylphenyl)methoxy]phenyl]methylene]-1-phenyl-3,5-pyrazolidinedione', 'HY-12649', 'MS-26325', 'N16887', 'A902766', 'AO-299/40799420', '4-{3-[(3-methylbenzyl)oxy]benzylidene}-1-phenyl-3,5-pyrazolidinedione', '4-[1-[3-(3-Methyl-benzyloxy)-phenyl]-methylidene]-1-phenyl-pyrazolidine-3,5-dione', '(4E)-5-hydroxy-4-{3-[(3-methylbenzyl)oxy]benzylidene}-2-phenyl-2,4-dihydro-3H-pyrazol-3-one', '(4E)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione', 'Y-16', '429653-73-6', 'Y16', '429653-73-6']	384.147392	3.028270000000002	missing	mcebio	pluskal_mce_1D2_G1_id
ZGCMQKWOUIMBEP-UHFFFAOYSA-N	ZGCMQKWOUIMBEP	O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1nccc(-n2cnc(C3CC3)c2)c1	O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1nccc(-n2cnc(C3CC3)c2)c1	ASK1-IN-1	['ASK1-IN-1', '1262041-49-5', 'GS-444217', '4-(4-cyclopropyl-1H-imidazol-1-yl)-N-(3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl)picolinamide', '4-(4-cyclopropylimidazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide', '4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide', 'ASK1IN1', 'SCHEMBL945832', 'ASK1-IN-1?', 'CHEMBL4783726', 'ASK1-IN-110', 'GTPL10430', 'USRE48711, Example 140', 'BDBM517533', 'BCP19368', 'EX-A1958', 'AKOS032944907', 'CS-6062', 'AC-36175', 'BS-14858', 'HY-100844', 'S0067', 'D84036', 'N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide', 'S0L', 'GS444217', 'GS 444217', 'ASK1-IN-1', 'GS-444217', '1262041-49-5']	411.180758	2.930340000000001	missing	mcebio	pluskal_mce_1D2_G1_id
IAUZTOZLTFSMIE-UHFFFAOYSA-N	IAUZTOZLTFSMIE	O=C1NC(=O)c2c3c(cc(-c4ccccc4)c12)[nH]c1c3cc(O)cc1	O=C1NC(=O)c2c3c(cc(-c4ccccc4)c12)[nH]c1c3cc(O)cc1	622864-54-4	['622864-54-4', 'PD 407824', 'PD-407824', '9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE', '9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE', 'PD407824', 'PD0407824', 'CHEMBL214253', 'IAUZTOZLTFSMIE-UHFFFAOYSA-N', 'SCHEMBL6516584', 'DTXSID40402483', 'HMS3262B15', 'HMS3269N21', 'HMS3413B22', 'HMS3677B22', 'Tox21_500807', 'BDBM50192349', 'MFCD09753286', 'AKOS024457242', 'CCG-222111', 'DB04608', 'NCGC00167836-01', 'NCGC00167836-04', 'NCGC00261492-01', 'HY-18961', 'MS-24916', 'CS-0014679', 'NS00070241', 'G13573', 'PD-407824, >=98% (HPLC)', 'BRD-K82823804-001-01-7', 'Q27095347', 'FT-0673544', '9-Hydroxy-4-phenyl-pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione', '622864-54-4', 'PD 407824', '622864-54-4']	328.084792	1.7686099999999998	negative	mcebio	pluskal_mce_1D2_G1_id
ZUIJXKLTUFCDGO-UHFFFAOYSA-N	ZUIJXKLTUFCDGO	O=C1CSc2ccccc2N1Cc1cc(C(F)(F)F)ccc1	O=C1CSc2ccccc2N1Cc1cc(C(F)(F)F)ccc1	353262-04-1	['353262-04-1', 'ns6180', 'NS-6180', '4-(3-(trifluoromethyl)benzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one', '4-[[3-(Trifluoromethyl)phenyl]methyl]-2H-1,4-benzothiazin-3(4H)-one', '4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one', 'NS 6180', '4-{[3-(TRIFLUOROMETHYL)PHENYL]METHYL}-2H-1,4-BENZOTHIAZIN-3-ONE', 'AI-204/31722013', 'GTPL9318', 'CHEMBL4587981', 'EX-A618', 'ZUIJXKLTUFCDGO-UHFFFAOYSA-N', 'BCP15694', 'MFCD01833144', 'AKOS024458383', 'CS-4456', 'NCGC00379216-03', 'AC-35999', 'AS-16655', 'HY-15707', 'J-690286', '4-{[3-(trifluoromethyl)phenyl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one', 'FT-0700297', '353262-04-1', 'NS6180', '353262-04-1']	323.05917	3.746260000000002	missing	mcebio	pluskal_mce_1D2_G1_id
YVPUUUDAZYFFQT-UHFFFAOYSA-N	YVPUUUDAZYFFQT	CN1CCN(c2c3oc(=O)[nH]c3ccc2)CC1	CN1CCN(c2c3oc(=O)[nH]c3ccc2)CC1	Pardoprunox	['Pardoprunox', '269718-84-5', 'Pardoprunox free base', '7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one', 'SLV-308', 'DU 126891', 'DU-126891', '5R72CHP32S', 'SLV308', 'SLV 308', '269718-84-5 (free base)', 'SLV-308;DU-126891', '2(3H)-Benzoxazolone, 7-(4-methyl-1-piperazinyl)-', '7-(4-Methylpiperazin-1-yl)-1,3-benzoxazol-2(3H)-one', 'Pardoprunox [USAN]', 'Pardoprunox (USAN/INN)', 'Pardoprunox [USAN:INN]', 'UNII-5R72CHP32S', '7-(4-methyl-1-piperazinyl)-2(3h)-benzoxazolone', '7-(4-methylpiperazin-1-yl)-3H-benzooxazol-2-one', 'pardoprunox (SLV308)', 'PARDOPRUNOX [INN]', 'PARDOPRUNOX [WHO-DD]', 'SCHEMBL805311', 'CHEMBL2103832', 'DTXSID40949747', 'EX-A624', 'YVPUUUDAZYFFQT-UHFFFAOYSA-N', 'BCP17731', 'MFCD19443755', 'AKOS026750201', 'CS-4378', 'DB12061', 'AC-36807', 'DU126891', 'HY-14958', 'FT-0700276', 'NS00068147', 'D09397', 'F17400', 'L001636', '7-[(4-methyl)-1-piperazinyl]-2(3H)-benzoxazolone', 'J-690276', '7-(4-methylpiperazin-1-yl)benzo[d]oxazol-2(3H)-one', 'Q27882143', '7-(4-methylpiperazin-1-yl)-3H-1, 3-benzoxazol-2-one', 'DB-118780', '7-(4-Methylpiperazino)benzoxazole-2(3H)-one', '269718-83-4', 'Pardoprunox (hydrochloride)', 'Pardoprunox hydrochloride', 'Pardoprunox HCl', 'SME-308', 'PARDOPRUNOX.HCL', '2(3H)-Benzoxazolone, 7-(4-methyl-1-piperazinyl)-, monohydrochloride', 'SLV 308 HYDROCHLORIDE', 'Pardoprunox hydrochloride [USAN]', 'DU 126891 HYDROCHLORIDE', 'SLV-308 Hydrochloride', '269718-83-4 (HCl)', 'DU-126891 HCl', 'U40903X6V8', '7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one hydrochloride', '7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride', 'Pardoprunox hydrochloride (USAN)', 'DU-126891 hydrochloride', '2(3H)-Benzoxazolone, 7-(4-methyl-1-piperazinyl)-, hydrochloride (1:1)', '7-(4-Methylpiperazin-1-yl)-1,3-benzoxazol-2(3H)-one monohydrochloride', 'UNII-U40903X6V8', 'Pardoprunoxhydrochloride', 'Pardoprunox.HCl(SLV-308)', 'SCHEMBL1584476', 'CHEMBL2105649', 'DTXSID80949746', 'EX-A876', 'BCP17730', 'HY-14958A', 'MFCD09833663', 'Pardoprunox (SLV-308) hydrochloride', 'AKOS030526761', 'CS-4869', 'AC-36817', 'BS-51605', 'PARDOPRUNOX HYDROCHLORIDE [WHO-DD]', 'DS-016224', 'FT-0700472', 'D09366', 'F17401', 'A877075', 'J-690275', 'Q7136602', '7-(4-methylpiperazin-1-yl)-3h-1,3-benzoxazol-2-one hcl', '2(3h)-benzoxazolone,7-(4-methyl-(piperazin-1-yl))-,hydrochloride', '7-[(4-methyl)-1-piperazinyl]-2(3H)-benzoxazolone hydrochloride', '7-(4-Methylpiperazin-1-yl)-1,3-benzoxazol-2-ol--hydrogen chloride (1/1)', '3-Amino-6-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-N-(3-pyridinyl)-2-pyrazinecarboxamide', 'SLV-308 hydrochloride; DU-126891 hydrochloride', 'Pardoprunox', 'Pardoprunox (hydrochloride)', '269718-83-4']	233.116427	0.9637600000000002	positive	mcebio	pluskal_mce_1D2_G1_id
AEXFXNFMSAAELR-RXVVDRJESA-N	AEXFXNFMSAAELR	Cn1c(=O)oc2c1cc(-c1ccc(CC(C#N)NC(=O)C3CNCCCO3)cc1)cc2	Cn1c(=O)oc2c1cc(-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCCO3)cc1)cc2	brensocatib	['brensocatib', 'AZD7986', '1802148-05-5', 'INS1007', 'Brensocatib [USAN]', '(S)-N-((S)-1-cyano-2-(4-(3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)phenyl)ethyl)-1,4-oxazepane-2-carboxamide', 'AZD 7986', 'AZD-7986', 'INS-1007', '25CG88L0BB', 'UNII-25CG88L0BB', 'CHEMBL3900409', 'WHO 11097', '(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide', '(S)-N-((S)-1-Cyano-2-(4-(3-methyl-2-oxo-2,3-dihydrobenzo-(d)oxazol-5-yl)phenyl)ethyl)-1,4-oxazepane-2-carboxamide', '1,4-Oxazepine-2-carboxamide, N-((1S)-1-cyano-2-(4-(2,3-dihydro-3-methyl-2-oxo-5-benzoxazolyl)phenyl)ethyl)hexahydro-, (2S)-', 'AEXFXNFMSAAELR-RXVVDRJESA-N', 'BRENSOCATIB [INN]', 'BRENSOCATIB [WHO-DD]', 'GTPL9412', 'SCHEMBL16932317', 'EX-A1866', 'INS 1007', 'AZD7986;INS 1007', 'BDBM50195235', 'PZ1130', 'AC-36222', 'AS-84225', 'BB177302', 'HY-101056', 'CS-0020766', 'D84088', 'A937370', '(2S)-N-{(1S)-1-Cyano-2-[4-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)phenyl]ethyl}-1,4-oxazepane-2-carboxamide', 'J3.556.230C', 'A17095', '(S)-3-[4-(2-Oxo-3-methyl-2,3-dihydrobenzoxazole-5-yl)phenyl]-2-[(hexahydro-1,4-oxazepine-2alpha-yl)carbonylamino]propanenitrile', 'AZD7986; INS 1007', 'brensocatib', 'Brensocatib', '1802148-05-5']	420.179755	1.7646199999999994	both	mcebio	pluskal_mce_1D2_G2_id
XPIJWUTXQAGSLK-UHFFFAOYSA-N	XPIJWUTXQAGSLK	CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C	CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C	Ozenoxacin	['Ozenoxacin', '245765-41-7', 'Xepi', 'Ozenoxacin Cream', 'T-3912', 'Ozadub', 'UNII-V0LH498RFO', 'V0LH498RFO', 'GF-001001-00', '1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxoquinoline-3-carboxylic acid', '1-cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)pyridin-3-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'T 3912', '1-cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)-3-pyridinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '3-QUINOLINECARBOXYLIC ACID, 1-CYCLOPROPYL-1,4-DIHYDRO-8-METHYL-7-(5-METHYL-6-(METHYLAMINO)-3-PYRIDINYL)-4-OXO-', 'Ozenoxacin [INN]', 'Ozenoxacin [INN:JAN]', 'ozenoxacine', 'ozenoxacinum', 'Ozenoxacino', '1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '3-Quinolinecarboxylic acid, 1-cyclopropyl-1,4-dihydro-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-; 1-Cyclopropyl-1,4-dihydro-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-3-quinolinecarboxylic acid; 1-Cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid; T 3912; Xepi', 'Ozenoxacin, >90%', 'Xepi (TN)', 'OZENOXACIN [MI]', 'Ozenoxacin; T-3912', 'OZENOXACIN [JAN]', 'OZENOXACIN [USAN]', 'OZENOXACIN [WHO-DD]', 'Ozenoxacin (JAN/USAN/INN)', 'SCHEMBL1711829', 'CHEMBL3990047', 'OZENOXACIN [ORANGE BOOK]', 'GTPL10841', 'D06AX14', 'DTXSID00947446', 'CHEBI:136050', 'BCP16621', 'EX-A2693', 'VJA76541', 'WHO 8788', 's6582', 'AKOS032947315', 'AT18754', 'DB12924', 'SB16801', 'NCGC00532517-01', 'AC-37196', 'BS-16742', 'HY-14957', 'Ozenoxacin 100 microg/mL in Acetonitrile', 'CS-0003657', 'FT-0701296', 'NS00068478', 'D09544', 'EN300-19855478', 'Q17125399', 'GF-001001-00; M-5120; T-3912; GF-00100100;T3912;T 3912', 'DA-31712', 'Ozenoxacin', 'Ozenoxacin', '245765-41-7']	363.158292	3.3018500000000017	positive	mcebio	pluskal_mce_1D2_G2_id
NFTMKHWBOINJGM-UHFFFAOYSA-N	NFTMKHWBOINJGM	CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1	CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1	MBX-2982	['MBX-2982', '1037792-44-1', '4-((4-(1H-tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole', '2-[1-(5-ethylpyrimidin-2-yl)-4-piperidyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]thiazole', 'B5TRY67L51', 'CHEMBL3260505', '2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole', 'Pyrimidine, 5-ethyl-2-(4-(4-((4-(1H-tetrazol-1-yl)phenoxy)methyl)-2-thiazolyl)-1-piperidinyl)-', '2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole', 'MBX 2982', 'UNII-B5TRY67L51', 'C22H24N8OS', '5-ETHYL-2-(4-{4-[4-(1,2,3,4-TETRAZOL-1-YL)PHENOXYMETHYL]-1,3-THIAZOL-2-YL}PIPERIDIN-1-YL)PYRIMIDINE', 'CS-0745', 'SCHEMBL1118326', 'GTPL10166', 'DTXSID20146055', 'HMS3747K07', 'AMY39989', 'BCP04581', 'EX-A1003', 'BDBM50013909', 'MFCD22628771', 'AKOS025405273', 'BCP9000011', 'DB12345', 'PB15589', 'SAR-260093', 'NCGC00378849-03', 'AC-28445', 'HY-15291', 'MBX2982  / MBX-2982', 'BCP0726000038', 'NS00072975', 'J-690013', 'Q27274408', '4-((4-(1H-tetrazol-1-yl)phenyl1H-tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole', '5-ETHYL-2-[4-[4-[[[4-(1H-TETRAZOL-1-YL)PHENYL]OXY]METHYL]THIAZOL-2-YL]PIPERIDIN-1-YL]PYRIMIDINE', '8VP', 'MBX2982', 'MBX-2982', 'MBX-2982', '1037792-44-1']	448.179378	2.2370399999999995	positive	mcebio	pluskal_mce_1D2_G2_id
QDERNBXNXJCIQK-UHFFFAOYSA-N	QDERNBXNXJCIQK	CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C	CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C	EIPA	"['EIPA', '1154-25-2', 'Ethylisopropylamiloride', '5-(N-Ethyl-N-isopropyl)amiloride', '5-(Ethylisopropyl)amiloride', 'Ethyl isopropyl amiloride', '5-(N-Ethyl-N-isopropyl) Amiloride', '5-(N-ethyl-N-isopropyl)-Amiloride', '3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide', '3-Amino-N-(aminoiminomethyl)-6-chloro-5-[ethyl(1-methylethyl)amino]-2-pyrazinecarboxamide', 'N-Amidino-3-amino-5-ethylisopropylamino-6-chloropyrazine carboxamide', '3-Amino-N-carbamimidoyl-6-chloro-5-(ethyl(isopropyl)amino)pyrazine-2-carboxamide', 'CHEMBL517986', 'VW50CE070T', '3-amino-N-carbamimidoyl-6-chloro-5-[ethyl(isopropyl)amino]pyrazine-2-carboxamide', 'MFCD00151710', '2-Pyrazinecarboxamide, 3-amino-N-(aminoiminomethyl)-6-chloro-5-[ethyl(1-methylethyl)amino]-', '3-Amino-N-(aminoiminomethyl)-6-chloro-5-(ethyl(1-methylethyl)amino)pyrazinecarboxamide', 'L593754;MH 12-43', 'UNII-VW50CE070T', '2-PYRAZINECARBOXAMIDE, 3-AMINO-N-(AMINOIMINOMETHYL)-6-CHLORO-5-(ETHYL(1-METHYLETHYL)AMINO)-', 'Lopac-A-3085', 'cid_1795', 'Pyrazinecarboxamide, 3-amino-N-(aminoiminomethyl)-6-chloro-5-(ethyl(1-methylethyl)amino)-', 'Lopac0_000045', 'REGID_for_CID_1795', 'MLS000860017', 'GTPL4186', 'SCHEMBL9852524', 'SCHEMBL23663987', 'DTXSID80151084', 'CHEBI:136538', 'HMS2235B09', 'HMS3260I11', 'HMS3740E09', 'Tox21_500045', ""5''-(N-ethyl-N-isopropyl)amiloride"", 'BDBM50270005', 'AKOS024281351', 'AKOS030241586', 'CCG-204141', 'CS-7935', 'LP00045', 'SDCCGSBI-0050034.P002', 'NCGC00015047-01', 'NCGC00015047-02', 'NCGC00015047-03', 'NCGC00015047-04', 'NCGC00015047-05', 'NCGC00015047-06', 'NCGC00093559-01', 'NCGC00093559-02', 'NCGC00260730-01', 'AS-30503', 'MH 12-43', 'MH-12-43', 'SMR000326875', 'DB-041266', 'HY-101840', 'EU-0100045', 'L593754;MH 12-43;Ethylisopropylamiloride', 'A 3085', 'SR-01000075673', 'J-003288', 'L-593754', 'SR-01000075673-1', 'Q27077241', 'Ethylisopropyl amiloride', 'FT-0602002', 'MH 12-43L593754', 'L593754', 'L593754; MH 12-43', 'EIPA', 'EIPA', '1154-25-2']"	299.126136	-0.4554299999999995	positive	mcebio	pluskal_mce_1D2_G2_id
BVRPESWOSNFUCJ-LKTVYLICSA-N	BVRPESWOSNFUCJ	CCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	H-ILE-TRP-OH	['H-ILE-TRP-OH', '13589-06-5', 'BNC210', 'Ile-Trp', 'Isoleucyl-Tryptophan', 'L-ISOLEUCYL-L-TRYPTOPHAN', 'AY4YUP87RZ', 'L-Tryptophan, L-isoleucyl-', '(S)-2-((2S,3S)-2-Amino-3-methylpentanamido)-3-(1H-indol-3-yl)Propanoic acid', 'CHEMBL56923', 'CHEBI:74080', '(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid', 'L-Ile-L-Trp', 'UNII-AY4YUP87RZ', 'SCHEMBL3512696', 'IW', 'BDBM50407421', 'MFCD00190934', 'AKOS030525527', 'MS-24687', 'HY-105858', 'CS-0026797', 'S0552', 'F87777', 'Q4836115', '(2S)-2-[[(2S,3S)-2-azaniumyl-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate', 'L-Ile-L-Trp-OH', 'IW-2143H-Ile-Trp-OH', 'DTXSID101029559', 'H-Ile-Trp-OH; IW-2143', 'H-ILE-TRP-OH', 'BNC210', '13589-06-5']	317.173942	1.1700699999999995	positive	mcebio	pluskal_mce_1D2_G2_id
JOZGNYDSEBIJDH-UHFFFAOYSA-N	JOZGNYDSEBIJDH	C#Cc1c[nH]c(=O)[nH]c1=O	C#Cc1c[nH]c(=O)[nH]c1=O	Eniluracil	['Eniluracil', '59989-18-3', '5-ETHYNYLURACIL', '5-ethynylpyrimidine-2,4(1H,3H)-dione', '5-ethynyl-1H-pyrimidine-2,4-dione', '776C85', 'GW776C85', '5-Ethynyl-2,4(1H,3H)-pyrimidinedione', '5-Ethynyl-2-hydroxypyrimidin-4(1H)-one', '5-Ethynyl-6-hydroxypyrimidin-2(1H)-one', '5-Ethynyl-2,4(1H,3H)pyrimidinedione', '2E2W0W5XIU', 'CHEMBL355200', 'MFCD00871973', 'Compound 776C', '5-ethynylpyrimidine-2,4(1H,3H)-dione.', '776-C-85', 'Eniluracil [USAN]', '5-Ethynylpyrimidine-2,4-diol', 'UNII-2E2W0W5XIU', '5-Ethynyl-2-hydroxypyrimidin-4(3H)-one', '5-Ethynyl-4-hydroxypyrimidin-2(1H)-one', 'Eniluracil [USAN:INN:BAN]', '2,4(1H,3H)-Pyrimidinedione, 5-ethynyl-', '5-ethynyl-uracil', 'Y3G', 'ENILURACIL [MI]', 'ENILURACIL [INN]', 'Eniluracil (USAN/INN)', 'ENILURACIL [MART.]', 'ENILURACIL [WHO-DD]', 'SCHEMBL37817', 'DTXSID10208696', 'CHEBI:177783', 'JOZGNYDSEBIJDH-UHFFFAOYSA-N', 'HMS3745I03', 'BDBM50124202', 'GEO-02731', 'GW-776', 'NSC687296', 'ZB1821', 'AKOS006240058', 'AKOS016009479', 'ADH-300004', 'DB03516', 'NSC-687296', 'AS-66226', 'HY-10533', 'CS-0002630', 'E1096', 'FT-0667865', 'NS00068114', 'D03998', 'T72682', 'A857850', 'Q27094456', '5-Ethynyluracil; GW776C85', 'Eniluracil', 'Eniluracil', '59989-18-3']	136.027277	0.7895699999999999	negative	mcebio	pluskal_mce_1D2_G2_id
CPCJBZABTUOGNM-LBPRGKRZSA-N	CPCJBZABTUOGNM	NC(Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O	3,3'-Diiodo-L-thyronine	"[""3,3'-Diiodo-L-thyronine"", '4604-41-5', ""L-3,3'-Diiodothyronine"", 'O-(4-Hydroxy-3-iodophenyl)-3-iodo-L-tyrosine', ""3,3'-Diiodothyronine, L-"", ""3,3'-DEIODO-THYROXINE"", '(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid', 'CHEMBL1236140', 'CHEBI:45698', '(S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl)propanoic acid', 'MFCD01863378', '3L9U2Z4602', 'Tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo-', 'L-tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo-', ""3,3'-T2"", 'UNII-3L9U2Z4602', '(2S)-2-AMINO-3-(4-(4-HYDROXY-3-IODOPHENOXY)-3-IODOPHENYL)PROPANOIC ACID', 'T2', 'EINECS 225-005-7', ""3,3''-Diiodo-L-thyronine"", 'SCHEMBL935895', 'DTXSID80196697', ""3,3'-Diiodo-L-thyronine (T2)"", 'BDBM50431469', 'AKOS015918402', 'AS-57862', 'HY-129974', 'CS-0108953', 'NS00048087', '?O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine', ""3,3'-Diiodo-L-thyronine (T2), 98% (CP)"", 'A826975', 'LEVOTHYROXINE SODIUM IMPURITY J [EP IMPURITY]', 'Q27104556', 'L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo- (9CI)', 'ALANINE, 3-(4-(4-HYDROXY-3-IODOPHENOXY)-3-IODOPHENYL)-, L-', 'Alanine, 3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]-, L- (8CI)', ""3,3'-Diiodothyronine"", ""3,3'-L-Diiodothyronine"", ""3,3\\'-diiodo-L-thyronine"", ""3,3'-Diiodo-L-thyronine"", ""3,3'-Diiodo-L-thyronine"", '4604-41-5']"	524.893404	1.90616	both	mcebio	pluskal_mce_1D2_G2_id
DYEFUKCXAQOFHX-UHFFFAOYSA-N	DYEFUKCXAQOFHX	O=c1c2ccccc2[se]n1-c1ccccc1	O=c1c2ccccc2[se]n1-c1ccccc1	ebselen	['ebselen', '60940-34-3', '2-Phenyl-1,2-benzisoselenazol-3(2H)-one', '2-phenylbenzo[d][1,2]selenazol-3(2H)-one', 'Ebselenum', '2-phenyl-1,2-benzoselenazol-3-one', 'SPI-1005', 'Ebselene', 'Ebseleno', 'Ebselen [INN]', 'Ebselene [French]', 'Ebselenum [Latin]', 'Harmokisane', 'Ebseleno [Spanish]', 'C13H9NOSe', 'PZ 51', 'DR-3305', 'PZ51', 'MLS000028488', 'PZ-51', 'DR3305', 'CCRIS 3714', '1,2-Benzisoselenazol-3(2H)-one, 2-phenyl-', '2-Phenyl-1,2-benzisoselenazolin-3-one', 'SMR000058445', 'UNII-40X2P7DPGH', '2-phenyl-1,2-benzoisoselenazol-3(2H)-one', 'CHEMBL51085', 'NSC 639762', 'Prestwick_1057', 'SPI-3005', 'Prestwick0_000740', 'Prestwick1_000740', 'Prestwick2_000740', 'Prestwick3_000740', 'Spectrum2_001441', 'Spectrum3_000799', 'Spectrum4_000445', 'Spectrum5_001713', 'Lopac-E-3520', 'MFCD00210937', 'NSC639762', 'NSC-639762', 'NSC-757883', '40X2P7DPGH', 'Lopac0_000541', 'NCGC00015412-06', 'BSPBio_000700', 'BSPBio_001342', 'BSPBio_002538', 'CPD000058445', 'KBioGR_000062', 'KBioGR_000830', 'KBioSS_000062', 'DivK1c_000951', 'SPBio_001301', 'SPBio_002639', 'CAS-60940-34-3', 'MLS001148646', 'BPBio1_000770', 'DTXSID7045150', 'BCBcMAP01_000149', 'CHEBI:77543', 'HMS502P13', 'KBio1_000951', 'KBio2_000062', 'KBio2_002630', 'KBio2_005198', 'KBio3_000123', 'KBio3_000124', 'KBio3_001758', 'NINDS_000951', 'E 3520', 'Bio2_000062', 'Bio2_000542', 'HMS1361D04', 'HMS1570C22', 'HMS1791D04', 'HMS1989D04', 'HMS2052N09', 'AC-1124', 'IDI1_000951', 'IDI1_033812', 'QTL1_000035', 'NCGC00015412-01', 'NCGC00015412-02', 'NCGC00015412-03', 'NCGC00015412-13', 'NCGC00024072-03', 'NCGC00024072-04', 'NCGC00024072-05', 'NCGC00178610-01', 'NCGC00178610-02', 'NCGC00178610-03', 'AB00053217', 'EU-0100541', 'MLS-0003066.0001', 'BRD-K29359156-001-06-1', 'DR 3305', 'RP 60931', 'SR-01000003081', 'AC1L1FDW', 'Ebselen?', 'CID3194', 'SPI1005', 'Ebselen (C5)', 'nchembio.109-comp1', '2-phenyl-1,2-benzoselenazol-3(2h)-one', 'LS-33527', 'SAM001247071', 'EBSELEN [JAN]', 'EBSELEN [MI]', 'EBSELEN [MART.]', 'Opera_ID_1643', 'EBSELEN [WHO-DD]', 'Ebselen, cysteine modifier', 'cid_3194', 'C042986', 'SCHEMBL33829', 'MLS001424261', 'MLS006010108', 'E3520_SIGMA', 'I09-1611', 'DTXCID5025150', 'BDBM34233', 'GTPL10583', 'HMS2097C22', 'HMS2235A11', 'HMS3394N09', 'HMS3402D04', 'HMS3649O05', 'HMS3714C22', 'HMS3873N13', 'KUC112559N', 'Pharmakon1600-01501188', 'BCP17134', 'EX-A1447', 'SPI-1005;PZ-51', 'Tox21_110140', '2-Phenyl-benzo[d]isoselenazol-3-one', 'CCG-39161', 'DAP001372', 'HB0270', 'NSC757883', 's6676', 'AKOS015898841', 'CS-5534', 'DB12610', 'LP00541', 'NC00431', 'SDCCGSBI-0050524.P004', 'KSC-325-014', 'NCGC00015412-04', 'NCGC00015412-05', 'NCGC00015412-07', 'NCGC00015412-08', 'NCGC00015412-09', 'NCGC00015412-10', 'NCGC00015412-11', 'NCGC00015412-12', 'NCGC00015412-21', 'phenyl-1,2-benzisoselenazol-3(2H)-one', '2-phenyl-1,2-benzisoselazol-3(2H)-one', 'HY-13750', 'SY052687', 'SBI-0050524.P003', '2-phenyl-1,2-benzisoselenazole-3(2H)-one', 'DB-072873', '2-phenyl-1,2-benzoisoselenazole-3(2H)-one', 'E0946', 'NS00034501', '2-phenyl-1,2-benzoisoselenazole-3-(2H)-one', '2-Phenyl-benzo[d]isoselenazol-3-one(Ebselen)', '2-Phenyl-1,2-benzoselenazol-3-one (Ebselen)', 'C75847', 'AB00053217_25', 'A868855', 'Q5332073', 'SR-01000003081-2', 'SR-01000003081-7', 'SR-01000003081-8', 'BRD-K29359156-001-23-6', 'SR-01000003081-10', 'SR-01000003081-14', 'FT-0759332', 'SPI-1005; PZ-51; CCG-39161', 'ebselen', 'Ebselen', '60940-34-3']	274.984935	2.329160000000001	positive	mcebio	pluskal_mce_1D2_G2_id
QNAZTOHXCZPOSA-UHFFFAOYSA-N	QNAZTOHXCZPOSA	Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C(C)C)c(O)cc1	Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C(C)C)c(O)cc1	Sobetirome	"['Sobetirome', '211110-63-3', 'GC-1', 'QRX-431', 'GC 1', 'QRX 431', '2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid', 'Acetic acid, 2-[4-[[4-hydroxy-3-(1-methylethyl)phenyl]methyl]-3,5-dimethylphenoxy]-', 'CHEMBL107400', 'CHEBI:79988', '2-(4-(4-hydroxy-3-isopropylbenzyl)-3,5-dimethylphenoxy)acetic acid', 'XQ31741E9Q', 'Sobetirome (USAN)', 'SOBETIROME [USAN]', '{4-[4-Hydroxy-3-(1-Methylethyl)benzyl]-3,5-Dimethylphenoxy}acetic Acid', 'Gc 1 Compound', 'GC-1;QRX-431', '[4-(4-Hydroxy-3-isopropyl-benzyl)-3,5-dimethyl-phenoxy]-acetic acid', '3imy', 'B72', 'SOBETIROME [INN]', 'Sobetirome [USAN:INN]', 'SOBETIROME [WHO-DD]', 'SCHEMBL282119', 'UNII-XQ31741E9Q', 'GTPL2639', 'DTXSID60891557', 'BCP23779', 'BDBM50115668', 'AKOS024458221', 'CS-0956', 'DB07425', '2-[4-[[4-Hydroxy-3-(1-methylethyl)phenyl]methyl]-3,5-dimethylphenoxy]acetic acid', 'BS-42167', 'HY-14823', 'DB-066428', 'NS00070852', 'D09381', 'F84869', 'A905652', 'Q27088838', 'GC-1; GC1; GC 1; QRX-431; QRX 431; QRX431', ""3,5-dimethyl-4-(4''-hydroxy-3''-isopropylbenzyl)phenoxyacetic acid"", '(4-{[4-Hydroxy-3-(1-methylethyl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid', '[4-(4-Hydroxy-3-isopropyl-benzyl)-3,5-dimethyl-phenoxy]-acetic acid(GC-1)', 'GC-1; QRX-431', 'FT-0735243', 'A15241', 'Sobetirome', 'Sobetirome', '211110-63-3']"	328.167459	2.9882700000000018	negative	mcebio	pluskal_mce_1D2_G2_id
HZPYSAHDRSBARR-QPJJXVBHSA-N	HZPYSAHDRSBARR	CN(C)CC=CC(=O)Nc1cc(S(=O)(=O)N2CCC(NC(=O)c3c(NC(=O)c4c(Cl)cc(Cl)cc4Cl)cn[nH]3)CC2)ccc1	CN(C)C/C=C/C(=O)Nc1cc(S(=O)(=O)N2CCC(NC(=O)c3c(NC(=O)c4c(Cl)cc(Cl)cc4Cl)cn[nH]3)CC2)ccc1	FMF-04-159-2	['FMF-04-159-2', '2364489-81-4', 'CHEMBL4580787', '(E)-N-(1-((3-(4-(Dimethylamino)but-2-enamido)phenyl)sulfonyl)piperidin-4-yl)-4-(2,4,6-trichlorobenzamido)-1H-pyrazole-3-carboxamide', 'SCHEMBL23271029', 'EX-A7748', 'BDBM50528810', 'AKOS040733181', 'MS-31104', 'HY-127104', 'CS-0093104', 'G16871', 'N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide', 'FMF-04-159-2', 'FMF-04-159-2', '2364489-81-4']	681.109471	3.2829500000000014	both	mcebio	pluskal_mce_1D2_G2_id
FDTZUTSGGSRHQF-UHFFFAOYSA-N	FDTZUTSGGSRHQF	O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O	O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O	Tizoxanide	['Tizoxanide', '173903-47-4', '2-hydroxy-N-(5-nitrothiazol-2-yl)benzamide', 'Desacetyl-nitazoxanide', 'Benzamide, 2-hydroxy-N-(5-nitro-2-thiazolyl)-', 'NSC-697856', '2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide', '2-Hydroxy-N-(5-nitro-2-thiazolyl)benzamide', '15KFG88UOJ', 'TIZ', 'NSC697856', 'NTZdes', 'UNII-15KFG88UOJ', 'NSC 697856', 'Tizoxanide - 98%', 'CHEMBL1545', 'SCHEMBL375440', 'DTXSID40169680', 'CHEBI:169666', 'BCP08678', 'BDBM50557729', 'MFCD07484970', 's5394', 'AKOS002765892', 'CCG-267097', 'CS-3893', 'SB34253', 'N-(5-nitro-2-thiazolyl) salicyl-amide', 'NCGC00388427-01', 'NCGC00388427-02', 'AC-35255', 'AS-10635', 'BT165461', 'HY-12687', 'NCI60_034936', 'NS00116179', 'T3862', '2-Hydroxy-N-(5-nitro-2-thiazolyl)-benzamide', '2-Hydroxy-N-(5-nitro-thiazol-2-yl)-benzamide', 'A24812', 'EN300-244574', 'N10827', 'J-010949', 'Q6587134', 'Z1741970236', '(2-Hydroxyphenyl)-N-(5-nitro-(1,3-thiazol-2-yl))carboxamide', 'NSC-697856; NSC697856; NSC697856;Desacetyl-nitazoxanide', 'DB-064924', 'FT-0675256', 'Tizoxanide', 'Tizoxanide', '173903-47-4']	265.015727	0.7308599999999996	negative	mcebio	pluskal_mce_1D2_G3_id
MDNWOSOZYLHTCG-UHFFFAOYSA-N	MDNWOSOZYLHTCG	Oc1c(Cc2c(O)ccc(Cl)c2)cc(Cl)cc1	Oc1c(Cc2c(O)ccc(Cl)c2)cc(Cl)cc1	Dichlorophen	"['Dichlorophen', 'dichlorophene', '97-23-4', ""2,2'-Methylenebis(4-chlorophenol)"", 'Didroxane', 'Anthiphen', 'Dichlorofen', 'Dichlorphen', 'Parabis', 'Dicestal', 'Didroxan', 'Trivex', 'Antiphen', 'Cordocel', 'Difentan', 'Embephen', 'Prevental', 'Taeniatol', 'Teniathane', 'Teniatol', 'Teniotol', 'Vermithana', 'Antifen', 'Halenol', 'Hyosan', 'Korium', 'Palacel', 'Dichlorophen B', 'Dichloorfeen', 'Dichlorophene 10', 'Gingivit', 'Panacide', 'Wespuril', 'Gefir', 'Fungicide M', 'Fungicide GM', 'Plath-Lyse', 'Preventol GD', 'DDDM', 'Preventol GDC', 'Diphenthane 70', 'Bis(5-chloro-2-hydroxyphenyl)methane', 'Sandocide', 'Super mosstox', ""Phenol, 2,2'-methylenebis[4-chloro-"", 'Di-phentane-70', 'Dichlorophenum', 'Diclorofeno', 'Bis(chlorohydroxyphenyl)methane', ""2,2'-Dihydroxy-5,5'-dichlorodiphenylmethane"", ""5,5'-Dichloro-2,2'-dihydroxydiphenylmethane"", 'Giv Gard G 4-40', 'Sindar G 4', '1322-43-6', 'Bis(2-hydroxy-5-chlorophenyl)methane', 'Di-(5-chloro-2-hydroxyphenyl)methane', 'Bis-2-hydroxy-5-chlorfenylmethan', 'Caswell No. 563', 'Bis(5-chlor-2-hydroxyphenyl)-methan', ""4,4'-Dichloro-2,2'-methylenediphenol"", 'O,O-Metilen-bis(4-cloro-fenolo)', 'Dichlorofen [Czech]', 'CCRIS 6060', 'Fungicide fx', 'HSDB 6033', 'Difent*n', 'Methanedichlorofen', 'UNII-T1J0JOU64O', 'Diclorofeno [INN-Spanish]', 'Diphentane 70', '((Dihydroxydichloro)diphenyl)methane', '4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol', 'Dichlorophene [INN-French]', 'Dichlorophene [ISO-French]', 'Dichlorophenum [INN-Latin]', 'EINECS 202-567-1', 'G-4 Technical', 'T1J0JOU64O', ""2,2'-Methylenebis-(4-chlorophenol)"", 'NSC 38642', 'NSC-38642', 'EPA Pesticide Chemical Code 055001', 'BRN 1884514', 'DTXSID6021824', 'AI3-02370', 'G-4 Pure', 'o,o-Methyleen-bis(4-chloorfenol)', 'NSC38642', 'G 4', 'G-4', ""2,2'-Methylene-bis (4-chlorophenol)"", ""Phenol, 2,2'-methylenebis(4-chloro-"", 'CHEMBL33845', 'MLS000069468', 'DTXCID901824', ""2,2/'-METHYLENEBIS(4-CHLOROPHENOL)"", 'CHEBI:34689', ""2,2'-Methylenebis[4-chlorophenol]"", 'O,O-Methyleen-bis-(4-chloorfenol)', ""2,2'-methanediylbis(4-chlorophenol)"", 'Dichlorofen (Czech)', 'MFCD00002322', 'NCGC00091325-05', 'SMR000059095', 'C13H10Cl2O2', 'Diclorofeno (INN-Spanish)', 'Dichlorophene (INN-French)', 'Dichlorophene (ISO-French)', 'Dichlorophenum (INN-Latin)', ""2,5'-dichlorodiphenylmethane"", 'DICHLOROPHEN (MART.)', 'DICHLOROPHEN [MART.]', ""5,2'-dihydroxydiphenylmethane"", 'Dichloorfeen [Dutch]', 'WLN: QR DG B1R BQ EG', '4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol', ""Phenol,2'-methylenebis[4-chloro-"", '[(Dihydroxydichloro)diphenyl]methane', 'DDM (VAN)', 'CAS-97-23-4', 'Dichlorophen [INN:BAN:DCF]', 'Dichlorophen [ISO]', 'G 4 (VAN)', 'Dichlorophen [BSI:ISO]', 'Anthipohen', ""Phenol, 2,2'-methylenebis(4-chloro)-"", 'Algafen', 'Anthipen', 'Nuophene', 'Westpuril', 'Bis-2-hydroxy-5-chlorfenylmethan [Czech]', 'O,O-Methyleen-bis(4-chloorfenol) [Dutch]', 'O,O-Metilen-bis(4-cloro-fenolo) [Italian]', '4-chloro-2-(5-chloro-2-hydroxybenzyl)phenol', 'Acticide DDM', 'Bis(5-chlor-2-hydroxyphenyl)-methan [German]', 'Di-phenthane-70', '?Dichlorophenol(DDM)', 'Cuniphen (Salt/Mix)', 'DICHLORO-PHEN B', 'Spectrum_000762', 'G 4 TECHNICAL', 'Opera_ID_1730', 'Spectrum2_001214', 'Spectrum3_001405', 'Spectrum4_000390', 'Spectrum5_001519', 'DICHLOROPHEN [MI]', 'DICHLOROPHEN [INN]', 'DICHLOROPHEN [HSDB]', 'G 4 PURE', 'Happy Jack Tapeworm Tablets', 'DICHLOROPHENE [INCI]', ""Phenol, 2,2'-methylenebis"", 'SCHEMBL18052', 'BSPBio_003050', 'KBioGR_000919', 'KBioSS_001242', 'MLS001076530', 'BIDD:ER0237', 'DICHLOROPHEN [WHO-DD]', 'DivK1c_000460', 'SPECTRUM1500626', 'SPBio_001028', '4-chloro-2-[(5-chloro-2-hydroxy-phenyl)methyl]phenol', 'Ecco MP 2004 (Salt/Mix)', 'HMS501G22', 'KBio1_000460', 'KBio2_001242', 'KBio2_003810', 'KBio2_006378', 'KBio3_002270', 'P02DX02', 'NINDS_000460', 'DICHLOROPHENE [GREEN BOOK]', 'HMS1921M03', 'HMS2230H06', 'HMS3373O17', 'KUC106446N', 'KUC112931N', 'Pharmakon1600-01500626', 'NSC39467', 'di(5-chloro-2-hydroxyphenyl)methane', 'Tox21_111112', 'Tox21_201429', 'Tox21_303013', 'BDBM50303912', 'CCG-39772', 'NSC-39467', 'NSC757391', 's5724', ""2,2''-methylenebis(4-chlorophenol)"", ""2,2'-methylene bis(4-chlorophenol)"", 'AKOS015917706', 'bis(2-hydroxy-5-chlorophenyl)-methane', 'Tox21_111112_1', ""2,2'-Methylene-bis(4-chloro-phenol)"", 'CS-3867', 'DB11396', 'KSC-19-050', 'NSC-757391', 'bis-(5-chloro-2-hydroxyphenyl)-methane', 'IDI1_000460', 'QTL1_000030', 'NCGC00091325-01', 'NCGC00091325-03', 'NCGC00091325-04', 'NCGC00091325-06', 'NCGC00091325-07', 'NCGC00091325-09', 'NCGC00256543-01', 'NCGC00258980-01', 'USEPA/OPP Pesticide Code:  055001', ""2,2'-METHYLENEBIS(4-CHLOROPHENOL"", 'AC-10330', 'AS-12817', 'HY-12638', 'KSC-336-005-1', 'SBI-0051563.P002', 'Bis(5-chloro-2-hydroxyphenyl)methane, 95%', 'FT-0609137', 'FT-0739351', 'M0213', 'NS00007681', 'E79441', ""3,3''-dichloro-6,6''-dihydroxydiphenylmethane"", 'AB00052130_15', 'Dichlorophene, PESTANAL(R), analytical standard', 'A845699', 'Q377552', 'SR-01000721928', 'Dichlorophene; Bis(5-chloro-2-hydroxyphenyl)methane', 'SR-01000721928-3', 'W-100114', 'Bis(5-chloro-2-hydroxyphenyl)methane, technical grade, 90%', 'ethyl 1-[3-(4-ethoxycarbonyl-2,3-dioxo-pyrrolidin-1-yl)propyl]-4,5-dioxo-pyrrolidine-3-carboxylate', 'JAL', 'DDM', 'Dichlorophen', 'Dichlorophen', '97-23-4']"	268.005785	2.9611600000000005	negative	mcebio	pluskal_mce_1D2_G3_id
ISLJZDYAPAUORR-UHFFFAOYSA-N	ISLJZDYAPAUORR	CCOC(=O)NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)scc1	CCOC(=O)NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)scc1	EACC	['EACC', '864941-31-1', 'ethyl (2-(5-nitrothiophene-2-carboxamido)thiophene-3-carbonyl)carbamate', 'Ethyl N-[2-[(5-nitrothiophene-2-carbonyl)amino]thiophene-3-carbonyl]carbamate', 'AKOS024605394', 'AKOS040733059', 'MS-25929', 'HY-129111', 'CS-0103634', 'G13287', 'SR-01000011773', 'SR-01000011773-1', 'F1358-0554', 'EACC', 'EACC', '864941-31-1']	369.008927	1.98576	both	mcebio	pluskal_mce_1D2_G3_id
UAIUNKRWKOVEES-UHFFFAOYSA-N	UAIUNKRWKOVEES	Cc1c(N)c(C)cc(-c2cc(C)c(N)c(C)c2)c1	Cc1c(N)c(C)cc(-c2cc(C)c(N)c(C)c2)c1	54827-17-7	"['54827-17-7', ""3,3',5,5'-TETRAMETHYLBENZIDINE"", ""3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine"", 'TMB', ""3,5,3',5'-Tetramethylbenzidine"", 'tmb substrate', 'bm blue', ""3,3',5,5'-tetramethyl benzidine"", 'MFCD00007748', ""3,3',5,5'-tetramethylbiphenyl-4,4'-diamine"", '3B3T5CB8EO', '4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline', ""4,4'-Bi-2,6-xylidine"", ""3,3',5,5'-Tetramethyl(1,1'-biphenyl)-4,4'-diamine"", ""3,3',5,5'-Tetramethyl-(1,1'-biphenyl)-4,4'-diamine"", ""(1,1'-Biphenyl)-4,4'-diamine, 3,3',5,5'-tetramethyl-"", ""[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-"", 'DTXSID5026120', ""4,4'-Diamino-3,3',5,5'-tetramethylbiphenyl"", ""3,3',5,5'-tetramethylbenzidine (tmb)"", 'DTXCID406120', 'CCRIS 4727', 'CAS-54827-17-7', ""3,3',5,5'-Tetramethylbenzidine, free base"", 'HSDB 4331', 'EINECS 259-364-6', 'UNII-3B3T5CB8EO', 'BRN 2808541', ""3,3',5',5-tetramethylbenzidine"", ""3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate"", 'Sure Blue TMB', ""3,3',5,5'-Tetramethylbenzidine dihydrochloride dihydrate"", 'TMB Blotting Plus', 'COLORBURST BLUE', 'POTASSIUM-BLUE MAX', 'SCHEMBL9669', 'YSWG199', 'MLS002302991', 'BIDD:GT0611', 'CHEMBL1331128', ""3,3'5,5'-tetramethylbenzidine"", ""3,3',5,5'-tetramethylbenzidin"", ""3,3,5',5'-Tetramethylbenzidine"", 'HMS3039D06', ""3,3',5,5'-tetramethyl-benzidine"", 'BCP29480', 'Tox21_201500', 'Tox21_303150', 'AKOS015951007', 'AC-7488', 'AM62715', 'NCGC00091075-01', 'NCGC00091075-02', 'NCGC00257085-01', 'NCGC00259051-01', 'AS-12643', 'BP-27867', 'BP-27868', 'HY-15930', 'SMR001307307', 'SY012853', ""3,3',5,5'-Tetramethylbenzidine, Reagent"", 'DB-021794', ""3,3',5,5'-Tetramethylbenzidine, >=99%"", 'NS00015731', 'T1023', 'T2573', ""3,3',5,5'-TETRAMETHYLBENZIDINE [MI]"", 'O10897', 'T-2095', 'T-2100', 'T-2101', 'T-2102', ""3,3',5,5'-TETRAMETHYLBENZIDINE [HSDB]"", ""3,3',5,5'-Tetramethylbenzidine, standard for GC"", 'A830377', ""3,3',5,5'-Tetramethylbenzidine, >=98% (TLC)"", 'Q2259258', '1-AMINO-1,2,3,4-TETRAHYDRO-1-NAPHTHOICACID', ""3,3',5,5'-Tetramethylbenzidine, >=98.0% (NT)"", ""(1,1'-Biphenyl)-4,4-diamine, 3,3',5,5'-tetramethyl-"", ""3,3',5,5'-Tetramethyl[1,1'-biphenyl]-4,4'-diamine #"", ""3,3',5,5'-Tetramethylbenzidine, tablet, 1 mg substrate per tablet"", ""BM Blue POD Substrate, soluble, 3,3'-5,5'-Tetramethylbenzidine (TMB)"", '3,3 inverted exclamation mark ,5,5 inverted exclamation mark -Tetramethylbenzidine', 'BM blue;3,3 inverted exclamation marka,5,5 inverted exclamation marka-Tetramethylbenzidine', '3,3 OE,5,5 OE-Tetramethylbenzidine pound>>BM blue; Sure Blue TMB; TMB Blotting Plus; TMB substrate pound>>TMB', 'InChI=1/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H', 'TMBZ', 'tmb plus', 'tmb, soluble', 'tmb-e', 'tmb/h', 'tmb/m', 'tmb+ one-step substrate system', 'tmb-m', 'tmb/e', 'tmb blue one-step substrate system', 'Sure Blue TMBBM blue', ""3,3',5,5'-tetramethylbenzidine substrate"", ""3,3',5,5'-tetramethylbenzidine liquid substrate, super slow"", ""3,3',5,5',tetramethyl benzidine"", ""3,3',5,5'-tetramethylbenzidine liquid substrate, slow kinetic form"", 'FT-0614007', ""3, 3',5 ,5'-tetramethylbenzidine liquid substrate, supersensitive"", '54827-18-8', 'TMB (monosulfate)', 'TMB monosulfate', ""3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine sulfate"", ""3,3',5,5'-tetramethylbenzidine sulfate"", '4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid', 'BM blue monosulfate', 'Sure Blue TMB monosulfate', 'SCHEMBL8521097', 'HY-15930C', 'CS-6246', 'SB83413', 'MS-25155', 'F85512', ""3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diaminesulfate"", ""N-(3-Sulfopropyl)-3,3'5,5'-tetramethylbenzidine sodium salt"", 'BM blue monosulfate; Sure Blue TMB monosulfate', '54827-17-7', 'TMB (monosulfate)', '54827-18-8']"	240.162649	2.3916000000000004	positive	mcebio	pluskal_mce_1D2_G3_id
AWIVHRPYFSSVOG-UHFFFAOYSA-N	AWIVHRPYFSSVOG	Fc1ccc(CNc2c3cc(F)ccc3ncn2)cc1	Fc1ccc(CNc2c3cc(F)ccc3ncn2)cc1	Spautin-1	['Spautin-1', '1262888-28-7', '6-Fluoro-N-(4-fluorobenzyl)quinazolin-4-amine', 'Spautin 1', '6-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine', 'CHEMBL2391504', 'C15H11F2N3', 'MFCD16962292', '6-Fluoro-N-[(4-Fluorophenyl)methyl]-4-quinazolinamine', '4-Quinazolinamine, 6-fluoro-N-[(4-fluorophenyl)methyl]-', 'MBCQ derivative C43', 'MLS006010730', 'SCHEMBL1068401', 'EX-A668', 'DTXSID101318621', 'HMS3750O05', 'HMS3871D13', 'Spautin-1, >=98% (HPLC)', 'BCP15695', 'BCP16463', 'BDBM50069761', 'CS1815', 's7888', 'AKOS016367939', 'CCG-267171', 'CS-4616', 'SB19056', 'NCGC00263555-02', 'NCGC00263555-05', 'NCGC00263555-07', 'AC-35195', 'AS-69827', 'HY-12990', 'SMR004701692', 'DS-017062', 'P2613', 'EN300-1721076', 'A889470', 'J-690113', 'C43', 'FT-0700152', 'Spautin-1', 'Spautin-1', '1262888-28-7']	271.092104	2.6563600000000003	both	mcebio	pluskal_mce_1D2_G3_id
HDXVSZWKIHQDES-LFYBBSHMSA-N	HDXVSZWKIHQDES	COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1	COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1	4,4'-Dimethoxychalcone	"[""4,4'-Dimethoxychalcone"", '2373-89-9', '(E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one', '41564-67-4', '1,3-bis(4-methoxyphenyl)prop-2-en-1-one', ""(E)-4,4'-Dimethoxychalcone"", ""trans-4,4'-Dimethoxychalcone"", '(2E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one', '8KJ379G3P2', '1,3-Bis(4-methoxyphenyl)propenone', 'NSC-87339', '2-Propen-1-one, 1,3-bis(4-methoxyphenyl)-, (2E)-', 'UNII-8KJ379G3P2', '2-Propen-1-one, 1,3-bis(4-methoxyphenyl)-', ""(E)-beta-(4-Methoxyphenyl)-4'-methoxyacrylophenone"", 'NSC 87339', 'NSC87339', '4,4-dimethoxychalcone', 'AI3-25492', 'SCHEMBL978242', 'CHEMBL138314', '(E)-4,4a(2)-Dimethoxychalcone', 'HDXVSZWKIHQDES-LFYBBSHMSA-N', 'DTXSID001311791', 'BBL000677', 'MFCD00025815', 'STK366699', 'AKOS000991654', 'AKOS040759299', 'FS-4109', 'NCGC00342031-01', 'AC-34206', 'PD157603', '1,3-bis(4-methoxyphenyl)-2-propen-1-one', 'HY-136064', 'CS-0119411', 'E85264', 'G61314', '1,3-Bis-(4-methoxy-phenyl)-prop-2-en-1-one', 'AB01333999-02', '(2E)-1,3-Bis(4-methoxyphenyl)-2-propen-1-one', 'A816874', 'AE-641/00371054', ""4,4'-Dimethoxychalcone"", ""4,4'-Dimethoxychalcone"", '2373-89-9']"	268.109944	2.565660000000001	positive	mcebio	pluskal_mce_1D2_G3_id
NYDCDZSEEAUOHN-IZHYLOQSSA-N	NYDCDZSEEAUOHN	CCC(=C(c1ccccc1)c1ccc(OCCNC)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCNC)cc1)c1ccccc1	N-Desmethyltamoxifen	['N-Desmethyltamoxifen', '31750-48-8', 'Desmethyltamoxifen', 'N-demethyltamoxifen', 'demethyltamoxifen', 'N-DESMETHYLTAMOXIFEN, HYDROCHLORIDE', 'Desmethyltamoxifen, n-', 'OOJ759O35C', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methylethanamine', 'ICI-55548', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N-methylethanamine', 'ICI 55,548', '2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine', 'UNII-OOJ759O35C', '2-(4-((Z)-1,2-DIPHENYLBUT-1-ENYL)PHENOXY)-N-METHYLETHANAMINE', 'N-desmethyl tamoxifen', 'SCHEMBL2739189', 'CHEMBL4525767', 'CHEBI:80554', 'NYDCDZSEEAUOHN-IZHYLOQSSA-N', 'DTXSID501315924', 'cis-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N-methylethylamine', 'Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N-methyl-, (Z)-', 'AKOS040733807', 'N-DESMETHYLTAMOXIFEN,HYDROCHLORIDE', 'NS00116364', 'TAMOXIFEN CITRATE IMPURITY F [EP IMPURITY]', 'Q27149597', '(Z)-2-[4-(1,2-Diphenyl-1-Butenyl)Phenoxy]-N-methyl-Ethanamine', '(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine', 'ETHANAMINE, 2-(4-((1Z)-1,2-DIPHENYL-1-BUTEN-1-YL)PHENOXY)-N-METHYL-', 'ETHYLAMINE, 2-(p-(1,2-DIPHENYL-1-BUTENYL)PHENOXY)-N-METHYL-, (Z)-', 'QBN', '(E)-N-Desmethyltamoxifen', 'N-Methyl-2-[4-(1,2-diphenyl-1-butenyl)phenoxy]ethanamine', '15917-65-4', 'N-Desmethyltamoxifen (hydrochloride)', 'N-Desmethyl Tamoxifen Hydrochloride', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methylethanamine;hydrochloride', 'N-Desmethyltamoxifen hydrochloride', 'N-Desmethyl tamoxifen HCl', '2-[4-[(Z)-1,2-Diphenylbut-1-enyl]phenoxy]-N-methylethanamine Hydrochloride', '(Z)-2-(4-(1,2-Diphenylbut-1-en-1-yl)phenoxy)-N-methylethanamine hydrochloride', 'Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N-methyl-, hydrochloride (1:1)', 'N-Demethyltamoxifen Hydrochloride', '2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N-methylethanamine HCl', 'NSC372964', '(Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N-methylethanamine Hydrochloride', 'NSC-372964', 'MS-26615', 'F79941', 'N-Desmethyltamoxifen HCl, >=98% (HPLC), solid', 'J-009572', '(Z)-2-(4-(1,2-DIPHENYLBUT-1-EN-1-YL)PHENOXY)-N-METHYLETHAN-1-AMINE HYDROCHLORIDE', 'N-Desmethyltamoxifen', 'N-Desmethyltamoxifen (hydrochloride)', '15917-65-4']	357.209264	5.027360000000004	positive	mcebio	pluskal_mce_1D2_G3_id
ZNEWHQLOPFWXOF-UHFFFAOYSA-N	ZNEWHQLOPFWXOF	O=S(=O)(O)CCS	O=S(=O)(O)CCS	2-Mercaptoethanesulfonic acid	['2-Mercaptoethanesulfonic acid', 'coenzyme M', '3375-50-6', '2-sulfanylethanesulfonic acid', '2-Mercaptoethanesulphonic acid', 'reduced coenzyme M', '9005-46-3', 'Mercaptoethanesulfonic acid', 'HS-CoM', 'beta-Mercaptoethanesulfonic acid', '2-mercaptoethanesulfonate', '2-sulfanylethane-1-sulfonic acid', 'Ethanesulfonic acid, 2-mercapto-', '2-sulfanylethylsulfonate', '1-THIOETHANESULFONIC ACID', 'VHD28S0H7F', '2-mercaptoethylsulfonate', 'CoM', 'CHEBI:17905', 'Mistabronco', 'DTXSID8023264', 'NSC113891', 'UNII-VHD28S0H7F', 'coenzima M', 'reduced CoM', 'EINECS 222-167-0', 'MESNA FREE ACID', 'Spectrum_000153', '2-MERCAPTOETHANE', '2-mercaptoethylsulfonic acid', 'SCHEMBL80705', 'KBioSS_000633', 'BIDD:GT0428', 'DivK1c_000755', '2-mercapto-ethanesulfonic acid', 'CHEMBL1098319', 'KBio1_000755', 'KBio2_000633', 'KBio2_003201', 'KBio2_005769', '2-mercapto-1-ethanesulfonic acid', 'NINDS_000755', 'Casein sodium salt from bovine milk', 'AKOS006227755', 'DB09110', 'IDI1_000755', '.BETA.-MERCAPTOETHANESULFONIC ACID', 'NCI60_000306', 'FT-0603636', 'NS00003829', 'C03576', 'EN300-7577322', 'Q27102715', '3190F3F8-4A38-4A3A-85D6-6442B8D6C991', 'DB-048487', '19767-45-4', 'Mesna', 'Sodium 2-mercaptoethanesulfonate', 'Uromitexan', 'Mesnex', 'Mitexan', 'Mistabron', 'Mesnum', '2-Mercaptoethanesulfonic acid sodium salt', 'Sodium 2-mercaptoethane sulfonate', 'Ethanesulfonic acid, 2-mercapto-, monosodium salt', 'Coenzyme M sodium salt', 'sodium;2-sulfanylethanesulfonate', '2-Mercaptoethanesulfonate, sodium', '2-mercaptoethanesulfonic acid sodium', 'Sodium 2-mercaptoethanesulfonate;Mesnum', 'sodium 2-sulfanylethane-1-sulfonate', 'DTXSID1020809', 'D 7093', 'D-7093', 'NR7O1405Q9', 'NSC-113891', 'NCGC00181166-01', 'DTXCID50809', 'Mesnum [INN-Latin]', 'SMR000059219', 'CAS-19767-45-4', 'Natrium 2-mercaptoethansulfonat', 'CCRIS 3712', '2-Mercaptoethane sulfonate sodium', 'Sodium 2-Mercaptoethanesulphonate', 'EINECS 243-285-9', 'NSC 113891', 'UNII-NR7O1405Q9', '2-Mercapto-ethan-sulfonsaeure, natrium-salz', '2-Mercaptoethanesulfonic acid monosodium salt', 'Mesna [USAN:USP:INN:BAN]', 'Uromitexan (TN)', 'sodium 2-mercaptoethane-1-sulfonate', 'Mesnex (TN)', 'MFCD00007535', 'Prestwick_1005', 'MESNA [VANDF]', 'MESNA [USAN]', 'Spectrum2_000752', 'Spectrum3_001483', 'Spectrum4_000041', 'Spectrum5_001174', 'MESNA [INN]', 'MESNA [JAN]', 'MESNA [WHO-DD]', 'MESNA [MART.]', 'MESNA [MI]', 'Mesna (JAN/USP/INN)', 'CHEMBL975', 'SCHEMBL7993', 'Mesna (Uromitexan, Mesnex)', 'MESNA [ORANGE BOOK]', 'KBioGR_000501', 'MESNA [EP MONOGRAPH]', 'MESNA [USP IMPURITY]', 'MLS001074691', 'MLS001333251', 'MLS001333252', 'MESNA [USP MONOGRAPH]', 'SPECTRUM1502014', 'Sodium2-mercaptoethanesulfonate', 'SPBio_000764', 'CHEBI:31824', 'HMS502F17', 'KBio3_002565', 'HMS1921D10', 'HMS2092N09', 'HMS2236L05', 'HMS3259D13', 'HMS3372M11', 'HMS3655M06', 'HMS3715H05', 'sodium, 2-mercapto-ethanesulfonate', 'BCP14384', 'Tox21_112767', 'Tox21_200863', 'BDBM50247978', 'CCG-40134', 's1735', 'AKOS006220661', 'AKOS015960755', 'Tox21_112767_1', 'AC-6011', 'CS-1364', 'NC00648', 'NCGC00094939-01', 'NCGC00094939-02', 'NCGC00178318-04', 'NCGC00258417-01', 'SODIUM 2-SULPHANYLETHANESULPHONATE', '2-mercaptoethanesulphonic acid sodium salt', 'AS-13260', 'HY-13679', 'DB-044962', 'M0913', 'SW199618-2', 'EN300-49858', 'D01459', 'AB01274734-01', 'Q424997', 'W-60283', 'Q-201713', '3-AMINOOXY-N-PROPYL(DIMETHYL-T-BUTYLSILYL)ETHER', 'Z594284202', 'Sodium 2-mercaptoethanesulfonate; Mesnum', '2-Mercaptoethanesulfonic acid', 'Mesna', '19767-45-4']	141.975836	-0.1959999999999998	missing	mcebio	pluskal_mce_1D2_G3_id
FWFGIHPGRQZWIW-SQNIBIBYSA-N	FWFGIHPGRQZWIW	CC(C)CC(C(=O)NC(C(=O)OC1CCCC1)c1ccccc1)C(O)C(=O)NO	CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO	Tosedostat	['Tosedostat', '238750-77-1', 'CHR 2797', 'CHR-2797', 'KZK563J2UW', 'C21H30N2O6', 'Tosedostat (CHR2797)', 'UNII-KZK563J2UW', '(S)-cyclopentyl 2-((R)-2-((S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl)-4-methylpentanamido)-2-phenylacetate', 'cyclopentyl (S)-2-((R)-2-((S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl)-4-methylpentanamido)-2-phenylacetate', 'Tosedostat [INN]', 'Tosedostat [USAN:INN]', 'BB-76163', 'Tosedostat (USAN/INN)', 'TOSEDOSTAT [USAN]', 'CHR-2797(Tosedostat)', 'CHR-2797; Tosedostat', 'Tosedostat (CHR2797)?', 'TOSEDOSTAT [WHO-DD]', 'MLS006011104', 'CHEMBL2103847', 'SCHEMBL19236550', 'CHEBI:95044', 'DTXSID60178577', 'BCPP000283', 'HMS3414A15', 'HMS3678A15', 'EX-A2628', 'BDBM50277143', 'NSC806020', 'AKOS024457707', 'AT25061', 'BCP9000524', 'DB11781', 'NSC-806020', 'NCGC00263175-01', 'AC-35830', 'AS-55983', 'HY-14807', 'SMR004676647', 'CS-0003570', 'NS00071015', 'D10026', 'A857789', 'BRD-K92241597-001-01-1', 'Q27166812', 'alpha-[[(2R)-2-[(1S)-1-Hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]amino]benzeneacetic acid cyclopentyl ester', 'BENZENEACETIC ACID, .ALPHA.-(((2R)-2-((1S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)-4- METHYL-1-OXOPENTY)LAMINO)-, CYCLOPENTYL ESTER, (.ALPHA.S)-', 'Benzeneacetic acid, alpha-(((2R)-2-((1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl)-4-methyl-1-oxopentyl)amino)-, cyclopentyl ester, (alphaS)-', 'CYCLOPENTYL (2S)-2-((2R)-2-((1S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)-4- METHYLPENTANAMIDO)-2-PHENYLACETATE', 'CHR2797 - Tosedostat', 'Tosedostat', 'Tosedostat', '238750-77-1']	406.210387	1.80359	both	mcebio	pluskal_mce_1D2_G3_id
ZUZPCOQWSYNWLU-VIFPVBQESA-N	ZUZPCOQWSYNWLU	CNCCCOc1cc(F)c(-c2c(NC(C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1	CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1	Cevipabulin	['Cevipabulin', '849550-05-6', 'TTI-237', 'Cevipabulin [INN]', 'Cevipabulin(TTI 237)', 'P14M0DWS2J', '849550-05-6 (free base)', '5-Chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-((1S)-2,2,2-trifluoro-1-methylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(1S)-2,2,2-trifluoro-1- methylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.', '5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'CEVIPABULIN [WHO-DD]', 'SCHEMBL4042827', 'CHEMBL1182714', 'DTXSID00233997', 'EX-A607', 'BCP28162', 'MFCD09832720', 'AKOS030526926', 'CS-4196', 'DB12533', 'HY-14949', 'MS-28564', 'NS00071026', 'J-690362', 'Q27285989', 'TTI 237; TTI-237; TTI237; D06576; D 06576; D-06576', '(S)-5-Chloro-6-(2,6-difluoro-4-(3-(methylamino)propoxy)phenyl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6-{2,6-difluoro-4-[3-(methylamino) propoxy]phenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-chloro-6{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'A12591', 'Cevipabulin', 'Cevipabulin', '849550-05-6']	464.115078	2.6366500000000004	both	mcebio	pluskal_mce_1D2_G3_id
ARYVAQSYRLZVQD-UHFFFAOYSA-N	ARYVAQSYRLZVQD	NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2	NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2	NMS-P118	['NMS-P118', '1262417-51-5', '2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide', '9TSU9SA6UZ', 'NMS P118', '2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide', '2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide', '2-(1-(4,4-difluorocyclohexyl)piperidin-4-yl)-6-fluoro-3-oxoisoindoline-4-carboxamide', '1H-Isoindole-4-carboxamide, 2-(1-(4,4-difluorocyclohexyl)-4-piperidinyl)-6-fluoro-2,3-dihydro-3-oxo-', 'D7N', 'UNII-9TSU9SA6UZ', 'SCHEMBL571003', 'CHEMBL3606021', 'NMS-P118?', 'BDBM138348', 'BCP19322', 'EX-A1271', 's8363', 'AKOS032944943', 'AT32155', 'CCG-268599', 'CS-6144', 'NCGC00509914-02', 'AC-35445', 'HY-18954', 'MS-26652', 'US8877944, 99', 'A901184', 'Q27459104', 'NMS-P118', 'NMS-P118', '1262417-51-5']	395.182062	2.758570000000001	positive	mcebio	pluskal_mce_1D2_G4_id
ZEOQUKRCASTCFR-UHFFFAOYSA-N	ZEOQUKRCASTCFR	COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1	COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1	TEMANOGREL	['TEMANOGREL', '887936-68-7', 'APD791', 'Temanogrel [USAN:INN]', 'Benzamide, 3-methoxy-N-[3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)ethoxy]phenyl]-', 'UNII-F42Z27575A', 'APD 791', 'APD-791', 'F42Z27575A', 'CHEMBL1084617', '3-Methoxy-N-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(morpholin-4- yl)ethoxy)phenyl)benzamide', '3-Methoxy-N-(3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl)- benzamide', '3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]benzamide', 'Benzamide, 3-methoxy-N-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(4- morpholinyl)ethoxy)phenyl)-', 'Benzamide,3-methoxy-N-[3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)ethoxy]phenyl]-', '3-methoxy-n-(3-(1-methyl-1h-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)benzamide', '3-Methoxy-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide', 'Temanogrel [USAN]', 'benzamide,3-methoxy-n-(3-(1-methyl-1h-pyrazol-5-yl)-4-(2-(4-morpholinyl)ethoxy)phenyl)-', 'TEMANOGREL [INN]', 'Temanogrel (USAN/INN)', 'TEMANOGREL [WHO-DD]', 'APD791APD791', 'SCHEMBL1166554', 'DTXSID70237321', 'CHEBI:177604', 'ZEOQUKRCASTCFR-UHFFFAOYSA-N', 'BCP24269', 'EX-A8338', 'BDBM50319423', 'AKOS032945722', 'AS-74248', 'HY-10560', 'CS-0002653', 'D09976', 'D84074', 'Q27277611', '3-methoxy-N-[3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(morpholin-4-yl)ethoxy]phenyl]benzamide', '3-methoxy-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)phenyl]-benzamide', 'A17094', 'TEMANOGREL', 'Temanogrel', '887936-68-7']	436.211055	1.3188400000000002	both	mcebio	pluskal_mce_1D2_G4_id
XMBUPPIEVAFYHO-KPZWWZAWSA-N	XMBUPPIEVAFYHO	Cc1c(NC(c2nnc(-c3ccc(C#N)cc3)o2)C(C)O)ccc(C#N)c1Cl	Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl	RAD140	['RAD140', '1182367-47-0', 'Testolone', 'Vosilasarm', 'RAD-140', '2-chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile', '4O87Q44KNC', 'CHEMBL1672635', '2-Chloro-4-(((1R,2S)-1-(5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl)-2-hydroxypropyl)amino)-3-methylbenzonitrile', '2-chloro-4-((1R,2S)-1-(5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl)-2-hydroxypropylamino)-3-methylbenzonitrile', 'Benzonitrile, 2-chloro-4-(((1R,2S)-1-(5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl)-2-hydroxypropyl)amino)-3-methyl-', '2-CHLORO-4-{[(1R,2S)-1-[5-(4-CYANOPHENYL)-1,3,4-OXADIAZOL-2-YL]-2-HYDROXYPROPYL]AMINO}-3-METHYLBENZONITRILE', 'VOSILASARM [INN]', 'UNII-4O87Q44KNC', 'VOSILASARM [WHO-DD]', 'TESTOLONE [NFLIS-DRUG]', 'SCHEMBL1363683', 'EX-A725', 'RAD140,', 'XMBUPPIEVAFYHO-KPZWWZAWSA-N', 'DTXSID201032907', 'BCP16214', 'BDBM50336997', 'MFCD20527233', 's5275', 'AKOS030526290', 'CCG-268578', 'CS-4670', 'DB13939', 'NCGC00485476-01', 'AC-30220', 'HY-14383', 'MS-26609', 'NS00072876', 'J-690050', 'Q25099854', '2-Chloro-4-({1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl}amino)-3-methylbenzonitrile', '2-Chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazole-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile', 'RAD140', 'RAD140', '1182367-47-0']	393.099252	2.996310000000001	negative	mcebio	pluskal_mce_1D2_G4_id
UPTYCYWTFGTCCG-UHFFFAOYSA-N	UPTYCYWTFGTCCG	O=S(=O)(c1c2ccncc2ccc1)N1CCNCC1	O=S(=O)(c1c2ccncc2ccc1)N1CCNCC1	84468-24-6	['84468-24-6', '1-(5-Isoquinolinesulfonyl)piperazine', '5-(piperazin-1-ylsulfonyl)isoquinoline', 'ha-100', 'Isoquinoline,5-(1-piperazinylsulfonyl)-', 'C-1', '5-(piperazine-1-sulfonyl)isoquinoline', 'CHEMBL75773', '5-(1-Piperazinylsulfonyl)isoquinoline', 'HA 100 (pharmaceutical)', '5-piperazin-1-ylsulfonylisoquinoline', 'Tocris-0543', '1-(5-Isoquinolinylsulfonyl)piperazine', 'C-I-QP', '1-(5-Isoquinolinesulfonyl)piperazine, dihydrochloride', 'Piperazine, 1-(5-isoquinolinylsulfonyl)-', 'isoquinoline-5-sulfonamide 18', 'HA-100 2HCl', 'SCHEMBL1272907', 'BDBM15203', 'CHEBI:93271', 'BRD2751', 'DTXSID60233438', 'UPTYCYWTFGTCCG-UHFFFAOYSA-N', 'HA100', 'HMS3266K06', 'HMS3411C20', 'HMS3675C20', 'BRD-2751', 'MFCD00209852', '1-(5-isoquinolinesulfonyl) piperazine', 'AKOS009604745', '1-(5-Isoquinolinylsulfonyl)-piperazine', 'NCGC00024641-01', 'BS-45299', 'HY-100984', 'CS-0020664', 'D80372', 'EN300-151958', 'Isoquinoline-5-sulfonic acid piperazin-1 ylamide', 'SR-01000597700', 'SR-01000597700-1', 'BRD-K72462751-001-01-9', 'Q27164985', 'IQSP', 'HA 100', '84468-24-6', 'HA-100', '84468-24-6']	277.088498	0.2922699999999998	positive	mcebio	pluskal_mce_1D2_G4_id
CFNFLNGJQOHNPR-UHFFFAOYSA-N	CFNFLNGJQOHNPR	c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3cc4c(cc3)cn[nH]4)c2n1	c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3cc4c(cc3)cn[nH]4)c2n1	GCN2-IN-1	['GCN2-IN-1', '1448693-69-3', 'GCN2 Inhibitor A-92', 'A-92', 'N-[3-(2H-indazol-6-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-1-(oxan-4-yl)-1H-pyrazol-4-amine', '3-(1H-indazol-6-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine', 'SCHEMBL15148977', 'GCN2 Inhibitor A-92;A-92', 'BCP32640', 'YHC69369', 'AKOS040733235', 'MS-26853', 'HY-100877', 'CS-0020538', 'G16286', '3-(1H-Indazol-6-yl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine', 'GCN2-IN-1', 'GCN2-IN-1', '1448693-69-3']	402.166505	0.5703299999999997	both	mcebio	pluskal_mce_1D2_G4_id
PCGISRHGYLRXSR-UHFFFAOYSA-N	PCGISRHGYLRXSR	O=C(Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1)Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1	O=C(Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1)Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1	134-47-4	"['134-47-4', 'J Acid urea', ""7,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)"", 'Urea J Acid', ""6,6'-Ureylene-bis(1-naphthol-3-sulfonic acid)"", 'Scarlet Acid', 'Carbonyl J Acid', 'AMI-1', 'I Acid Urea', 'AMI-1, free acid', 'AMI-1 (free acid)', ""4,4'-Dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid)"", ""7,7'-(carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid]"", 'CHEMBL221047', ""6,6'-Ureylenebis(1-naphthol-3-sulfonic acid)"", 'AMI 1', 'NSC-1699', 'NSC45174', 'NSC-45174', '4-hydroxy-7-{[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]amino}naphthalene-2-sulfonic acid', ""N,N'-Bis(1-oxy-3-sulfonaphthyl(6))urea"", ""2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis(4-hydroxy-"", ""7,7'-(Carbonyldiimino)bis(4-hydroxy-2-naphthalenesulfonic acid)"", ""N,N'-Bis(1-hydroxy-3-sulfonaphthyl(6))urea"", ""2-Naphthalenesulfonic acid, 7,7'-ureylenebis(4-hydroxy-"", ""7,7'-carbonylbis(azanediyl)bis(4-hydroxynaphthalene-2-sulfonic acid)"", ""N,N'-Bis[1-oxy-3-sulfonaphthyl(6)]urea"", 'NSC648801', ""N,N'-Bis[1-hydroxy-3-sulfonaphthyl(6)]urea"", 'C21H16N2O9S2', 'AMI1', ""2-Naphthalenesulfonic acid,7'-ureylenebis[4-hydroxy-"", ""2-Naphthalenesulfonic acid,7'-(carbonyldiimino)bis[4-hydroxy-"", 'Carbonyl J', ""7,7'-carbonylbis[azanediyl]bis[4-hydroxynaphthalene-2-sulfonic acid]"", 'J Urea Acid', 'NSC 1699', 'AMI-1 free acid', 'EINECS 205-142-9', 'CBChromo1_000012', 'Probes2_000045', 'CBDivE_007692', 'GTPL7028', 'SCHEMBL2679101', 'DTXSID7059642', 'NSC1699', 'PCGISRHGYLRXSR-UHFFFAOYSA-N', '2QJN9485J7', 'BDBM50206427', 'HY-18962A', 'MFCD00035715', 's5445', 'AKOS015853653', 'CCG-269729', 'GS-3457', '4-hydroxy-7-[(5-hydroxy-7-sulfo-2-naphthyl)carbamoylamino]naphthalene-2-sulfonic acid', '4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid', 'CS-0010165', 'NS00021612', 'O11628', 'W-108284', 'Q27074444', ""4,4'-dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid"", ""7,7'-(Carbonyldiimino)bis(4-hydroxynaphthalene-2-sulfonic Acid)"", ""7,7''-carbonylbis(azanediyl)bis(4-hydroxynaphthalene-2-sulfonic acid)"", ""7,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonicacid)"", ""7,7\\'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)"", ""7 pound not7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)"", '7,7`-(CARBONYLBIS(AZANEDIYL))BIS(4-HYDROXYNAPHTHALENE-2-SULFONIC ACID)', '4-Hydroxy-7-{[(5-hydroxy-7-sulfo(2-naphthyl))amino]carbonylamino}naphthalene-2-sulfonic acid', 'FT-0619774', '20324-87-2', '134-47-4', 'AMI-1', '20324-87-2']"	504.029722	0.7827	both	mcebio	pluskal_mce_1D2_G4_id
KNLNWXXWKDEEFW-JIOCBJNQSA-N	KNLNWXXWKDEEFW	O=c1ccn(C2OC3(CO)COC2C3O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c(=O)[nH]1	200435-92-3	"['200435-92-3', ""2'-o,4'-c-methyleneuridine"", '1-((1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl)pyrimidine-2,4(1H,3H)-dione', '1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione', ""1-(2'-O,4-C-Methylene-beta-D-ribofuranosyl)uridine"", ""2'-o,4'-c-methylene uridine"", 'SCHEMBL1097185', 'CHEMBL3286452', '2??-O,4??-C-Methyleneuridine', 'KNLNWXXWKDEEFW-JIOCBJNQSA-N', 'AKOS040754754', 'AC-30122', 'MS-23607', ""1-(2'-O-4-C-Methylene-b-D-ribofuranosyl)uridine"", 'A848902', '(1S,3R,4R,7S)-7-Hydroxy-1-hydroxymethyl-3-(uracil-1-yl)-2,5-dioxabicyclo-[2.2.1]heptane', '(1S,3R,4R,7S)-7-Hydroxy-1-hydroxymethyl-3-(uracil-1-yl)-2,5-dioxabicyclo[2.2.1]-heptane', '(1S,3R,4R,7S)-7-Hydroxy-1-hydroxymethyl-3-(uracil-1-yl)-2,5-dioxabicyclo[2.2.1]heptane', '1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2,5-DIOXABICYCLO[2.2.1]HEPTAN-3-YL]-3H-PYRIMIDINE-2,4-DIONE', ""2'-O,4'-Methyleneuridine"", '2’-O,4’-C-Methyleneuridine', '200435-92-3', '2’-O,4’-C-Methyleneuridine', '200435-92-3']"	256.069536	-0.6440200000000003	missing	mcebio	pluskal_mce_1D2_G4_id
CVALMMCIOLXHDM-UHFFFAOYSA-N	CVALMMCIOLXHDM	Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1	Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1	Pyr10	['Pyr10', '1315323-00-2', 'TPRC3 Channel Inhibitor III, Pyr10', 'Pyr-10', 'CHEMBL4460029', 'N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide', 'N-{4-[3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-4-methylbenzenesulfonamide', 'N-(4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)-4-methylbenzenesulfonamide', 'N-{4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl}-4-methylbenzenesulfonamide', 'CVALMMCIOLXHDM-UHFFFAOYSA-N', 'Pyr10?', 'SCHEMBL17328269', 'GTPL10282', 'BCP16468', 'EX-A3814', 'BDBM50519470', 'AKOS030526406', 'CS-5276', 'HY-19408', 'MS-28136', 'DB-188721', 'F85327', 'A922230', 'N-(4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)-4-methyl-benzenesulfonamide', 'Pyr10', 'Pyr10', '1315323-00-2']	449.063267	4.1763600000000025	negative	mcebio	pluskal_mce_1D2_G4_id
VHJLVAABSRFDPM-ZXZARUISSA-N	VHJLVAABSRFDPM	OC(CS)C(O)CS	O[C@H](CS)[C@@H](O)CS	Dithioerythritol	"['Dithioerythritol', '6892-68-8', '1,4-Dithioerythritol', 'DTE', '2,3-Butanediol, 1,4-dimercapto-, (2R,3S)-rel-', '(2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL', 'Dithioerythreitol', '(2R,3S)-1,4-disulfanylbutane-2,3-diol', 'erythro-1,4-Dimercapto-2,3-butanediol', '(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol', '1,4-Dithioerythritol (DTE)', 'R4SVL81GQI', 'trans-1,4-Dimercaptobutane-2,3-diol', '(2R*,3S*)-1,4-dimercapto-2,3-butanediol', 'CHEBI:17456', 'MFCD00063750', ""Cleland's Reagent;DTE"", 'DTU', 'ERYTHRITOL, 1,4-DITHIO-', '2,3-Dihydroxy-1,4-dithiolbutane', '2,3-Butanediol, 1,4-dimercapto-, (R*,S*)-', 'EINECS 229-998-8', 'BRN 1719756', 'erythro-2,3-Dihydroxy-1,4-butanedithiol', '(R*,S*)-1,4-Dimercapto-2,3-butanediol', '(R*,S*)-1,4-Dimercaptobutane-2,3-diol', 'UNII-R4SVL81GQI', 'SCHEMBL78921', '3-01-00-02359 (Beilstein Handbook Reference)', '1,4-Dithioerythritol, 99%', 'CHEMBL1232391', 'DTXSID40884341', '2,3-Dihydroxy-1,4-butanedithiol', 'DTT', '1,4-Dithioerythritol, >=99.0%', 'AKOS015902817', 'DB01692', 'FS-4113', 'HY-15916', '1,4-Dithioerythritol, >=99.0% (RT)', 'Cleland inverted exclamation mark s reagent', '1,4-Dithioerythritol, BioXtra, >=99.0%', 'D1320', 'NS00070540', '(2R*,3S*)-1,4-dimercaptobutane-2,3-diol', '(2S,3R)-1,4-bis(sulfanyl)butane-2,3-diol', 'C00950', 'D89833', '2,3-Butanediol, 1,4-dimercapto-, (theta,S)-', 'ERYTHRO-1,4,-DIMERCAPTO-2,3-BUTANEDIOL', '(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol;DTE', '1,4-Dithioerythritol, BioUltra, >=99.0% (RT)', 'A836288', 'Q412701', 'rel-(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol', '1,4-Dithioerythritol, BioReagent, for molecular biology, >=99.0%', '1,4-Dithioerythritol, Electrophoresis Grade', 'Dithioerythritol; Cleland’s reagent', 'Dithioerythritol', 'DTE', '6892-68-8']"	154.012222	-0.4322	missing	mcebio	pluskal_mce_1D2_G4_id
VNTCGXMLDSKOKN-OAHLLOKOSA-N	VNTCGXMLDSKOKN	CC1CN(Cc2c(-c3ccc(C#N)cc3)[nH]nc2)CCN1c1ncc(C(F)(F)F)cc1	C[C@@H]1CN(Cc2c(-c3ccc(C#N)cc3)[nH]nc2)CCN1c1ncc(C(F)(F)F)cc1	GNF362	['GNF362', '1003019-41-7', 'example 71 [US20090306039]', '4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzonitrile', 'GTPL9548', 'SCHEMBL13590946', 'VNTCGXMLDSKOKN-OAHLLOKOSA-N', 'AKOS040733293', 'MS-27520', 'HY-126750', 'CS-0107081', 'G17097', '(R)-4-(4-((3-Methyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methyl)-1H-pyrazol-3-yl)benzonitrile', 'GNF362', 'GNF362', '1003019-41-7']	426.177979	3.1481200000000014	both	mcebio	pluskal_mce_1D2_G4_id
MYTWFJKBZGMYCS-NQIIRXRSSA-N	MYTWFJKBZGMYCS	COc1c(OC)cc(Cc2nc(=O)c3c(C)nc(C(CCCc4ccccc4)C(C)O)n3[nH]2)cc1	COc1c(OC)cc(Cc2nc(=O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1	439083-90-6	['439083-90-6', 'Bay 60-7550', 'BAY-60-7550', 'Bay60-7550', 'BAY-607550', 'ZRN7LZK9TQ', '2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one', 'CHEMBL370962', 'Imidazo(5,1-f)(1,2,4)triazin-4(1H)-one, 2-((3,4-dimethoxyphenyl)methyl)-7-((1R)-1-((1R)-1-hydroxyethyl)-4-phenylbutyl)-5-methyl-', 'UNII-ZRN7LZK9TQ', '2-(3,4-dimethoxybenzyl)-7-((2R,3R)-2-hydroxy-6-phenylhexan-3-yl)-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one', '2-(3,4-Dimethoxybenzyl)-7-[(2r,3r)-2-Hydroxy-6-Phenylhexan-3-Yl]-5-Methylimidazo[5,1-F][1,2,4]triazin-4(3h)-One', '4htx', '19F', '2-[(3,4-Dimethoxyphenyl)methyl]-7-[(1R)-1-[(1R)-1-hydroxyethyl]-4-phenylbutyl]-5-methyl-imidazo[5,1-f][1,2,4]triazin-4(1H)-one', 'GTPL5147', 'SCHEMBL2232786', 'SCHEMBL18380627', 'SCHEMBL19205847', 'DTXSID50649549', '2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one', 'BCP14349', 'BAY607550', 'BDBM50166893', 'CS-0279', 'HY-14992', 'MS-28842', 'C90482', 'BAY 607550;Bay60-7550;Bay-60-7550', 'Q15634074', 'Z3244812827', '2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-ethyl)-4-phenyl-butyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one', '2-(3,4-dimethoxybenzyl)-7-((2R,3R)-2-hydroxy-6-phenylhexan-3-yl)-5-methylimidazo[1,5-f][1,2,4]triazin-4(3H)-one', '2-[(3,4-Dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(1H)-one', 'BAY 607550', '439083-90-6', 'Bay 60-7550', '439083-90-6']	476.242356	3.3086300000000017	both	mcebio	pluskal_mce_1D2_G5_id
KEIPNCCJPRMIAX-HNNXBMFYSA-N	KEIPNCCJPRMIAX	C=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	Futibatinib	['Futibatinib', 'TAS-120', '1448169-71-8', 'Lytgobi', 'TAS120', 'UNII-4B93MGE4AL', '4B93MGE4AL', 'Futibatinib [USAN]', 'TAS 120', '(S)-1-(3-(4-amino-3-((3,5-dimethoxyphenyl)ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one', 'TAS 120 [WHO-DD]', 'WHO 10879', '2-Propen-1-one, 1-((3S)-3-(4-amino-3-(2-(3,5-dimethoxyphenyl)ethynyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-pyrrolidinyl)-', '1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one', 'Example 2 (WO2013108809)', 'Example 2 [WO2013108809]', '1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-pyrrolidinyl]-2-propen-1-one', '1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one', 'futibatinibum', '1-((3S)-3-(4-Amino-3-((3,5-dimethoxyphenyl)ethynyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one', '1-[(3S)-3-{4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one', 'FUTIBATINIB [INN]', 'FUTIBATINIB [JAN]', 'FUTIBATINIB [WHO-DD]', 'Futibatinib (JAN/USAN/INN)', 'GTPL9786', 'CHEMBL3701238', 'SCHEMBL15345470', 'BDBM161389', 'AMY16930', 'BCP17213', 'EX-A1862', 'NSC813488', 'AKOS032945115', 'CS-6031', 'DB15149', 'NSC-813488', 'AC-35460', 'BS-15425', 'HY-100818', 'D11725', 'D77976', 'US9108973, 2', '1814961-20-0', 'FGFR-IN-1', 'Futibatinib', 'Futibatinib', '1448169-71-8']	418.175339	-0.0583699999999984	positive	mcebio	pluskal_mce_1D2_G5_id
IDGNCVHQDDOPND-UHFFFAOYSA-N	IDGNCVHQDDOPND	CCc1cc2c(cc1-c1cn(CC(=O)N(C)C)nc1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	CCc1cc2c(cc1-c1cn(CC(=O)N(C)C)nc1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	JH-VIII-157-02	['JH-VIII-157-02', '1639422-97-1', 'CHEMBL3735401', '2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N,N-dimethylacetamide', '2-(4-{3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl}pyrazol-1-yl)-N,N-dimethylacetamide', 'SCHEMBL20494674', 'EX-A4420', 'BDBM50499105', 'AKOS040741894', 'MS-28579', 'HY-112140', 'CS-0043469', 'G16317', 'J3.559.452C', 'JH-VIII-157-02', 'JH-VIII-157-02', '1639422-97-1']	465.216475	3.287280000000001	both	mcebio	pluskal_mce_1D2_G5_id
ODIUJYZERXVGEI-UHFFFAOYSA-N	ODIUJYZERXVGEI	O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3	O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3	KO-947	['KO-947', '1695533-89-1', '6-benzyl-3-(pyridin-4-yl)-5,6-dihydro-1H-pyrazolo[4,3-g]quinazolin-7(8H)-one', 'KO947', '6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrazolo[4,3-g]quinazolin-7-one', 'GTPL9976', 'CHEMBL4650284', 'SCHEMBL16619993', 'ODIUJYZERXVGEI-UHFFFAOYSA-N', 'BCP25116', 'EX-A1980', 'VSC53389', 'KO947?', 'ZB1531', 'AC-35527', 'MS-25556', 'HY-112181', 'CS-0043627', 'G16320', 'A929347', '6-benzyl-3-(pyridin-4-yl)-1H,5H,8H-pyrazolo[4,3-g]quinazolin-7-one', '6-benzyl-3-pyridin-4-yl-2,5-dihydro-1H-pyrazolo[4,3-g]quinazolin-7-one', '6-benzyl-3-(pyridin-4-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinazolin-7-one', 'KO-947', 'KO-947', '1695533-89-1']	355.14331	2.87413	both	mcebio	pluskal_mce_1D2_G5_id
SKOZFDIGKDPQBO-QMIVOQANSA-N	SKOZFDIGKDPQBO	CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1O	CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	Benzyl-alpha-galnac	['Benzyl-alpha-galnac', '3554-93-6', 'Benzyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside', 'Benzyl-|A-GalNAc', 'Benzyl N-acetyl-alpha-D-galactosaminide', 'Benzyl-2-acetamido-2-deoxy-alpha-D-galactopyranoside', 'Benzyl 2-acetamido-2-deoxy-a-D-galactopyranoside', 'N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide', 'N-((2S,3R,4R,5R,6R)-2-(Benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide', 'Bz-alpha-Galnac', 'O-glycosylation-IN-1', 'benzyl-alpha-N-acetylgalactosamine', 'GalNAc-alpha-O-benzyl', 'MFCD00057920', 'GalNAc-O-bn', 'Benzyl-??-GalNAc', 'GalNAc alpha-O-benzyl', 'SCHEMBL542627', 'alpha-D-GalNAc-1-->OCH2Ph', 'SKOZFDIGKDPQBO-QMIVOQANSA-N', 'DTXSID101293813', 'Phenylmethyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranoside', 'AKOS027382193', 'N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide', 'Benzyl N-acetyl-I+/--D-galactosaminide', 'MS-24534', 'HY-129389', 'CS-0105240', 'F87889', 'Benzyl 2-Acetamido-2-deoxy-?-D-galactopyranoside', 'W-202462', 'alpha-D-Galactopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-', 'WURCS=2.0/1,1,0/[a2112h-1a_1-5_1*OC(C^EC^ZC^ZC^ZC^ZC^E$4)_2*NCC/3=O]/1/', 'Benzyl-α-GalNAc', 'Benzyl-alpha-galnac', 'Benzyl-α-GalNAc', '3554-93-6']	311.136887	-0.9078099999999996	negative	mcebio	pluskal_mce_1D2_G5_id
DJFDCVNQDFICKV-UHFFFAOYSA-N	DJFDCVNQDFICKV	COCc1cc(-c2cc3c(nc2)N(C(N)=O)CCC3)cnc1	COCc1cc(-c2cc3c(nc2)N(C(N)=O)CCC3)cnc1	BI 689648	['BI 689648', '1633009-87-6', 'BI-689648', 'BI689648', '6-(5-(methoxymethyl)pyridin-3-yl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide', 'CHEMBL3891562', 'SCHEMBL16196701', 'BDBM191246', 'BCP25187', 'EX-A4184', 'AKOS040741380', 'CS-8022', 'SB17048', 'MS-24289', 'HY-101217', 'G14490', 'US9181272, 16', '6-[5-(methoxymethyl)pyridin-3-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxamide', '6-[5-(methoxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide', 'CID 86305663', 'BI 689648', 'BI 689648', '1633009-87-6']	298.142976	1.2512500000000002	positive	mcebio	pluskal_mce_1D2_G5_id
JVDOKQYTTYUYDV-UHFFFAOYSA-N	JVDOKQYTTYUYDV	Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	TG101209	['TG101209', '936091-14-4', 'TG-101209', 'TG 101209', 'N-tert-butyl-3-(5-methyl-2-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide', 'N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide', 'N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide', 'N-(tert-Butyl)-3-((5-methyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide', 'CHEBI:90304', 'N-(1,1-DIMETHYLETHYL)-3-[[5-METHYL-2-[[4-(4-METHYL-1-PIPERAZINYL)PHENYL]AMINO]-4-PYRIMIDINYL]AMINO]BENZENESULFONAMIDE', '1M3', 'Kinome_702', 'MLS006011064', 'SCHEMBL265061', 'CHEMBL1995703', 'AMY9224', 'DTXSID80587364', 'BDBM192755', 'HMS3656B15', 'BCP02514', 'EX-A1753', 'MFCD15528085', 's2692', 'AKOS005259288', 'CCG-203019', 'CS-0476', 'EX-8667', 'SB19294', 'NCGC00262608-02', 'NCGC00262608-05', 'NCGC00262608-11', 'AC-26864', 'AS-16247', 'CID 16722832', 'HY-10410', 'SMR004702856', 'DB-079622', 'SW219632-1', 'A19414', 'J-523770', 'Q27162453', 'N-tert-Butyl-3-({5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}amino)benzene-1-sulfonamide', 'N-tert-butyl-3-(5-methyl-2-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide;TG 101209', 'FT-0724224', 'TG101209', 'TG101209', '936091-14-4']	509.257294	2.035050000000001	both	mcebio	pluskal_mce_1D2_G5_id
AHFWIQIYAXSLBA-RQXATKFSSA-N	AHFWIQIYAXSLBA	OCC1OC(c2cc(Cc3cc4ccccc4s3)c(F)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Ipragliflozin	['Ipragliflozin', '761423-87-4', 'suglat', 'ASP1941', 'ASP-1941', 'Ipragliflozin [INN]', 'Ipragliflozin (ASP1941)', '(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '3N2N8OOR7X', 'CHEMBL2018096', '(1S)-1,5-Anhydro-1-c-[3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl]-D-glucitol', 'Ipragliflozin (INN)', '(2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)-4-fluorophenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(1S)-1,5-Anhydro-1-C-(3-((1-benzothiophen-2-yl)methyl)-4-fluorophenyl)-D-glucitol', 'D-Glucitol,1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-, (1S)-', 'ASP 1941', 'UNII-3N2N8OOR7X', 'MFCD19443744', 'ipragliflozin-L-proline', 'IPRAGLIFLOZIN [MI]', 'SCHEMBL337645', 'IPRAGLIFLOZIN [WHO-DD]', 'GTPL9394', 'AHFWIQIYAXSLBA-RQXATKFSSA-N', 'CHEBI:134724', 'DTXSID701032738', 'AMY38779', 'EX-A2770', 'BDBM50381554', 's8637', 'AKOS025405258', 'CCG-268693', 'DB11698', 'NCGC00378606-02', 'AC-29008', 'AS-39358', 'HY-14894', 'NS00072296', 'D10196', 'Q17193526', '(1S)-1,5-anhydro-1-(3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl)-D-glucitol', '(1S)-1,5-anhydro-1-[3-(1-benzothien-2-ylmethyl)-4-fluorophenyl]-D-glucitol', '(1S)-1,5-anhydro-1-C-[3-(1-benzothiophene-2-ylmethyl)-4-fluorophenyl]-D-glucitol', '(2S,3R,4R,5S,6R)-2-{3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl}-6-(hydroxymethyl)oxane-3,4,5-triol', 'D-GLUCITOL, 1,5-ANHYDRO-1-C-(3-(BENZO(B)THIEN-2-YLMETHYL)-4-FLUOROPHENYL)-, (1S)-', 'D-Glucitol, 1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-, (1S)-; (1S)-1,5-Anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-D-glucitol; ASP 1941; Ipragliflozin; Suglat', 'Ipragliflozin', 'Ipragliflozin', '761423-87-4']	404.109373	1.553549999999999	negative	mcebio	pluskal_mce_1D2_G5_id
YKSJJXGQHSESKB-UHFFFAOYSA-N	YKSJJXGQHSESKB	CC(=O)Oc1cc2c(cc1)C(c1ccccc1C(=O)O)c1c(cc(OC(C)=O)cc1)O2	CC(=O)Oc1cc2c(cc1)C(c1ccccc1C(=O)O)c1c(cc(OC(C)=O)cc1)O2	Dihydrofluorescein diacetate	['Dihydrofluorescein diacetate', '35340-49-9', '2-(3,6-Diacetoxy-9H-xanthen-9-yl)benzoic acid', 'DIHYDROFLUORESCEINDIACETATE', '2-(3,6-diacetyloxy-9H-xanthen-9-yl)benzoic acid', 'Diacetyldihydrofluorescein', 'Fluorescin diacetate', '2-[3,6-Bis(acetyloxy)-9H-xanthen-9-yl]benzoic acid', 'DTXSID00347987', 'Dihydrofluorescein diacetate, 97%', 'MFCD00005056', 'AKOS015916000', 'CS-7694', 'AS-77920', 'PD102982', 'HY-101893', 'D94739', '2-[3,6-Bis(acetyloxy)-9H-xanthen-9-yl]benzoic acid #', 'Dihydrofluorescein diacetate (H2FDA)', 'FT-0624956', 'Dihydrofluorescein diacetate', 'Dihydrofluorescein diacetate', '35340-49-9']	418.105253	2.452820000000001	negative	mcebio	pluskal_mce_1D2_G5_id
BZBBTGCKPRSPGF-UHFFFAOYSA-N	BZBBTGCKPRSPGF	COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1	COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1	BQCA	['BQCA', '338747-41-4', '1-(4-methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '1-(4-methoxybenzyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid', 'CHEMBL608112', 'BZBBTGCKPRSPGF-UHFFFAOYSA-N', 'BQCA?', 'Oprea1_185678', 'MLS000755157', 'SCHEMBL1549479', 'DTXSID20363104', 'HMS2641J10', 'HMS3886P07', 'BCP20645', 'BQCA, >=98% (HPLC)', 'EX-A4230', 'BDBM50313638', 'MFCD01315710', 's5931', 'AKOS005090242', '4M-309S', 'CS-6880', 'DA-06703', 'SMR000338032', 'HY-101858', 'A875168', 'J-019354', '1-(4-Methoxy-benzyl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', 'FT-0730708', '1,4-Dihydro-1-[(4-methoxyphenyl)methyl]-4-oxo-3-quinolinecarboxylic acid', 'BQCA', 'BQCA', '338747-41-4']	309.100108	2.6562400000000004	positive	mcebio	pluskal_mce_1D2_G5_id
VDZZYOJYLLNBTD-UHFFFAOYSA-N	VDZZYOJYLLNBTD	COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F	COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F	ASP5878	['ASP5878', '1453208-66-6', 'ASP-5878', 'Asp 5878', '1H-Pyrazole-1-ethanol, 4-((5-((2,6-difluoro-3,5-dimethoxyphenyl)methoxy)-2-pyrimidinyl)amino)-', 'ASP 5878 [WHO-DD]', 'C0Z095LL72', '1453208-66-6 (free base)', '2-(4-((5-((2,6-difluoro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)ethanol', '2-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol', '2-[4-({5-[(2,6-difluoro-3,5-dimethoxybenzyl)oxy]pyrimidin-2-yl}amino)-1H-pyrazol-1-yl]ethanol', '2-[4-({5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)pyrazol-1-yl]ethanol', 'UNII-C0Z095LL72', 'CHEMBL4594428', 'SCHEMBL15244449', 'GTPL11934', 'VDZZYOJYLLNBTD-UHFFFAOYSA-N', 'BCP24820', 'EX-A2488', 'BDBM50593531', 'NSC793677', 's6539', 'AKOS032946247', 'NSC-793677', 'SB19625', 'compound 27 [PMID: 35219181]', 'AC-35807', 'BA166836', 'HY-19983', 'MS-26988', 'DB-211296', 'CS-0017707', 'N17013', '2-(4-(5-(2,6-Difluoro-3,5-dimethoxybenzyloxy)pyrimidin-2-ylamino)-1h-pyrazol-1-yl)ethanol', '1814961-17-5', '2-(4-((5-((2,6-difluoro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)ethan-1-ol', 'J3.628.823J', 'ASP5878', 'ASP5878', '1453208-66-6']	407.140511	0.0802399999999997	both	mcebio	pluskal_mce_1D2_G6_id
BVQCFCYPFJOOAV-UHFFFAOYSA-N	BVQCFCYPFJOOAV	CCCCNNC(=O)c1ccc(Br)cc1	CCCCNNC(=O)c1ccc(Br)cc1	537672-41-6	"['537672-41-6', 'UF010', ""4-bromo-N'-butylbenzohydrazide"", 'UF 010', 'UF-010', 'SR-01000010887', 'CHEMBL4303643', 'SCHEMBL17141661', 'EX-A917', 'BDBM163619', 'BCP16853', 'MFCD03603083', 'NSC773315', 's5810', 'AKOS002177817', 'CS-5227', 'NSC-773315', 'AC-35264', 'AS-16889', 'HY-18976', 'UF010, >=98% (HPLC)', 'N10903', 'A918047', 'J-690316', 'SR-01000010887-1', 'SR-01000010887-2', 'F1232-0727', '2-(3-Formyl-4-methoxyphenyl)-2-(1-hydroxycyclohexyl)acetonitrile', 'FT-0700325', '2-[(5-Chloro-2-{[2-methoxy-4-(4-morpholinyl)phenyl]amino}-4-pyrimidinyl)amino]-N-methylbenzamide', '537672-41-6', 'UF010', '537672-41-6']"	270.036775	2.428890000000001	positive	mcebio	pluskal_mce_1D2_G6_id
AYAGJQPDCPRMNG-UHFFFAOYSA-N	AYAGJQPDCPRMNG	Cc1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	Cc1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	YYA-021	"['YYA-021', '144217-65-2', ""N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide"", 'N1-(2,2,6,6-tetramethylpiperidin-4-yl)-N2-p-tolyloxalamide', 'N1-(2,2,6,6-tetramethylpiperidin-4-yl)-N2-(p-tolyl)oxalamide', 'CHEMBL610204', 'YYA021', 'BCP18096', 'EX-A1009', 'YYA-021?', 'MFCD00738763', 's7487', 'AKOS000341495', 'AM85586', 'CS-5582', 'NCGC00386395-01', 'AC-35366', 'MS-24688', 'DS-015923', 'HY-100039', 'A902772', 'SR-01000358779', 'SR-01000358779-1', ""N-(p-tolyl)-N'-(2,2,6,6-tetramethyl-4-piperidyl)oxamide"", ""N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide"", 'N1-(4-methylphenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)-ethanediamide', ""Ethanediamide, N-(4-methylphenyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)-"", 'YYA 021', 'A14296', 'YYA-021', 'YYA-021', '144217-65-2']"	317.210327	1.923599999999999	positive	mcebio	pluskal_mce_1D2_G6_id
GEVVQZHMFVFGLN-UHFFFAOYSA-N	GEVVQZHMFVFGLN	Nc1c2C(=O)N(c3ccc(C4CCC(CC(=O)O)CC4)cc3)CCOc2ncn1	Nc1c2C(=O)N(c3ccc(C4CCC(CC(=O)O)CC4)cc3)CCOc2ncn1	PF-04620110	['PF-04620110', '1109276-89-2', 'PF 04620110', 'PF-4620110', 'CQ4M18RLJW', 'CHEMBL1835919', 'PF04620110', '2-(trans-4-(4-(4-Amino-5-oxo-7,8-dihydropyrimido[5,4-f]-[1,4]oxazepin-6(5H)-yl)phenyl)cyclohexyl)acetic acid', 'trans-4-[4-(4-Amino-7,8-dihydro-5-oxopyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]-cyclohexaneacetic acid', 'trans-4-[4-(4-Amino-7,8-dihydro-5-oxopyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]cyclohexaneacetic acid', 'CYCLOHEXANEACETIC ACID, 4-(4-(4-AMINO-7,8-DIHYDRO-5-OXOPYRIMIDO(5,4-F)(1,4)OXAZEPIN-6(5H)-YL)PHENYL)-, TRANS-', 'cyclohexaneacetic acid, 4-[4-(4-amino-7,8-dihydro-5-oxopyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]-, trans-', 'CS-0370', 'UNII-CQ4M18RLJW', 'GTPL7829', 'SCHEMBL1424359', 'SCHEMBL1424362', 'SCHEMBL1425038', 'SCHEMBL13954265', 'AMY9048', 'DTXSID90677361', 'GEVVQZHMFVFGLN-HDJSIYSDSA-N', 'HMS3653O15', 'HMS3745K05', 'HMS3870M13', 'BCP16812', 'BDBM50355142', 's7192', 'AKOS016011621', 'CCG-268606', 'DB14887', 'SB19585', 'NCGC00389511-01', '2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid', 'HY-13009', 'MS-26684', 'trans-4-[4-(4-Amino-7,8-dihydro-5-oxopyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]cyclohexaneacetic', 'FT-0701171', 'SW220213-1', 'F83814', 'PF-04620110, >=98% (HPLC)', 'Q27088315', '{Trans-4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]cyclohexyl} Acetic Acid', '{Trans-4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]cyclohexyl}acetic acid', '2-[(1r,4r)-4-(4-{4-amino-5-oxo-5H,6H,7H,8H-pyrimido[5,4-f][1,4]oxazepin-6-yl}phenyl)cyclohexyl]acetic acid', 'DB-120776', 'PF-04620110', 'PF-04620110', '1109276-89-2']	396.179755	1.5134499999999993	both	mcebio	pluskal_mce_1D2_G6_id
LBFYQISQYCGDDW-UHFFFAOYSA-N	LBFYQISQYCGDDW	Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1	Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1	CCT251545	['CCT251545', '1661839-45-7', '8-(3-chloro-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one', '8-{3-Chloro-5-[4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl]pyridin-4-Yl}-2,8-Diazaspiro[4.5]decan-1-One', 'CHEMBL3408213', 'CCT-251545', '8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one', '2,8-Diazaspiro[4.5]decan-1-one, 8-[3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-', '8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]- pyridin-4-yl}-2,8-diaza-spiro[4.5]decan-1-one', '8-{3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one', 'GTPL8945', 'SCHEMBL17113515', 'CHEBI:143114', 'AMY16654', 'BCP17378', 'EX-A2539', 'BDBM50073190', 'NSC784591', 's7981', 'AKOS030526639', 'CCT 251545', 'CCT251545?', 'CS-5359', 'NSC-784591', 'AC-31717', 'HY-12681', 'MS-27406', 'DB-119021', 'CCT-251545;CCT 251545', 'A902314', 'pyridin-4-yl}-2,8-diaza-spiro[4.5]decan-1-one', 'Q27075796', '8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-', '4TV', '8-[3-Chloro-5-[4-(1-methyl-1H-pyrazole-4-yl)phenyl]-4-pyridyl]-2,8-diazaspiro[4.5]decane-1-one', 'CCT 251545;CCT-251545', 'CCT251545', 'CCT251545', '1661839-45-7']	421.166938	2.7683500000000008	positive	mcebio	pluskal_mce_1D2_G6_id
WOUOLAUOZXOLJQ-MBSDFSHPSA-N	WOUOLAUOZXOLJQ	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1	DELAPRIL	['DELAPRIL', '83435-66-9', 'Delapril [INN]', 'Alindapril', 'W77UAL9THI', '2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid', 'CV-3317', 'Glycine, N-(2,3-dihydro-1H-inden-2-yl)-N-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-, (S)-', 'Delaprilum [Latin]', 'Delaprilum', 'NCGC00181755-01', 'UNII-W77UAL9THI', 'Delaket (TN)', 'Delapril  (INN)', 'DELAPRIL [MI]', 'DELAPRIL [WHO-DD]', 'SCHEMBL34120', 'Alindapril, Delaprilum, Adecut', 'CHEMBL589583', 'CHEBI:135735', 'DTXSID101016742', 'AKOS016013997', 'DB13312', 'Glycine, N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)-', 'HY-121232', 'CS-0081281', 'NS00007822', 'D07781', 'Q1164067', '2-((S)-N-(2,3-dihydro-1H-inden-2-yl)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanamido)acetic acid', 'ETHYL (S)-2-(((S)-1-((CARBOXYMETHYL)-2-INDANYLCARBAMOYL)ETHYL)AMINO)-4-PHENYLBUTYRATE', '83435-67-0', 'Delapril (hydrochloride)', 'delapril hydrochloride', 'Delapril HCl', 'Adecut', 'REV 6000A', 'CV 3317', 'REV-6000A', '2SMM3M5ZMH', 'DTXSID6048597', '2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid;hydrochloride', 'Ethyl (S)-2-(((S)-1-((carboxymethyl)-2-indanylcarbamoyl)ethyl)amino)-4-phenylbutyrate, monohydrochloride', 'Glycine, N-(2,3-dihydro-1H-inden-2-yl)-N-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-, monohydrochloride, (S)-', 'indalapril', '2-((S)-N-(2,3-Dihydro-1H-inden-2-yl)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanamido)acetic acid hydrochloride', '2-[(2S)-N-(2,3-dihydro-1H-inden-2-yl)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanamido]acetic acid hydrochloride', 'CCRIS 1925', 'Delapril hydrochloride [USAN:JAN]', 'UNII-2SMM3M5ZMH', 'Cupressin', 'Delaket', 'Ethyl (S)-2-[[(S)-1-[(carboxymethyl)-2-indanylcarbamoyl]ethyl]amino]-4-phenylbutyrate, monohydrochloride', 'Adecut (TN)', 'Delapril?Hydrochloride', 'alindapril hydrochloride', 'N-(N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl)-N-(indan-2-yl)glycine hydrochloride', 'Glycine, N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)-, monohydrochloride', 'SCHEMBL120907', 'CHEMBL2106126', 'DTXCID6028523', 'CHEBI:31462', 'DELAPRIL HYDROCHLORIDE [MI]', 'Delapril hydrochloride (JAN/USAN)', 'DELAPRIL HYDROCHLORIDE [JAN]', 'Tox21_112927', 'DELAPRIL HYDROCHLORIDE [USAN]', 'MFCD00884619', 's5728', 'AKOS015915580', 'DELAPRIL HYDROCHLORIDE [MART.]', 'CCG-269602', 'DELAPRIL HYDROCHLORIDE [WHO-DD]', 'AS-15996', 'CAS-83435-67-0', 'HY-107337', 'CS-0028174', 'D4082', 'D01667', 'Q27255552', 'N-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-(S)-alanyl-N-(2-indanyl)glycine hydrochloride', 'N-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-L-alanyl-N-(indan-2-yl)glycine hydrochloride', '2-((S)-N-(2,3-dihydro-1H-inden-2-yl)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanamido)acetic acid hydrochloride', 'Glycine,N-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)-, monohydrochloride', 'N-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanyl-N-(2,3-dihydroinden-2-yl)glycine Hydrochloride', 'DELAPRIL', 'Delapril (hydrochloride)', '83435-67-0']	452.231122	2.445470000000001	both	mcebio	pluskal_mce_1D2_G6_id
NHTKGYOMICWFQZ-KKQYNPQSSA-N	NHTKGYOMICWFQZ	CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1	C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	acelarin	"['acelarin', '840506-29-8', 'NUC-1031', 'Fosgemcitabine palabenamide, p(rs)-', 'XCL1K2T28K', 'CPF-31', 'benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate', ""L-Alanine, N-(2'-deoxy-2',2'-difluoro-p-phenyl-5'-cytidylyl)-, phenylmethyl ester"", 'Benzyl (2S)-2-((((2R,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl)methoxy-phenoxy-phosphoryl)amino)propanoate', 'Gemictabine protide', 'AcelarinNUC1031', 'UNII-XCL1K2T28K', 'Acelarin (NUC-1031)', 'CHEMBL3126004', 'SCHEMBL16769342', 'NHTKGYOMICWFQZ-KKQYNPQSSA-N', 'AMY38903', 'EX-A4416', 's9649', 'AKOS032944927', 'CS-6147', 'DB15057', 'HY-100885', 'F85498', '(2S)-Benzyl 2-(((((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate', '(2S)-Benzyl 2-((((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate', 'benzyl ((((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate', 'Benzyl ((S)-(((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate', 'acelarin', 'Acelarin', '840506-29-8']"	580.153457	2.646460000000001	both	mcebio	pluskal_mce_1D2_G6_id
KKKRKRMVJRHDMG-UHFFFAOYSA-N	KKKRKRMVJRHDMG	Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21	Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21	449811-92-1	['449811-92-1', '6-(2,4-difluorophenoxy)-8-methyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'R-1487', '6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2h-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8h)-one', 'R1487', 'IO0DCY55NQ', 'CHEMBL1230122', '6-(2,4-Difluorophenoxy)-8-methyl-2-(tetrahydropyran-4-ylamino)pyrido(2,3-d)pyrimidin-7-one', 'Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-(2,4-difluorophenoxy)-8-methyl-2-[(tetrahydro-2H-pyran-4-yl)amino]-', 'R 1487', '6-(2,4-difluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,4-difluorophenoxy)-8-methyl-2-((tetrahydro-2H-pyran-4-yl)amino)-', 'Kinome_3762', 'UNII-IO0DCY55NQ', 'SCHEMBL5120612', 'KKKRKRMVJRHDMG-UHFFFAOYSA-N', 'HMS3401C13', 'BCP29574', 'R 1487 pound>>R-1487', 'BDBM50341342', 'NSC767348', 'AKOS027420928', 'DB06518', 'NSC-767348', 'NCGC00262195-02', 'NCGC00262195-03', '6-(2,4-difluorophenoxy)-8-methyl-2-[(tetrahydro-2H-pyran-4-yl)amino]-Pyrido[2,3-d]pyrimidin-7(8H)-one', 'DB-070615', 'Q27453784', '3FN', 'FT-0724145', '847254-34-6', 'Pyrido[2,3-d]pyrimidin-7(8H)-one,6-(2,4-difluorophenoxy)-8-methyl-2-[(tetrahydro-2H-pyran-4-yl)amino]-', '449808-64-4', 'R1487 (Hydrochloride)', 'R1487 Hydrochloride', 'R1487 HCl', 'R-1487 Hydrochloride', 'E89N7YW9YQ', '6-(2,4-difluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride', '6-(2,4-Difluorophenoxy)-8-methyl-2-(tetrahydropyran-4-ylamino)pyrido(2,3-d)pyrimidin-7-one hydrochloride', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,4-difluorophenoxy)-8-methyl-2-((tetrahydro-2H-pyran-4-yl)amino)-, hydrochloride (1:1)', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,4-difluorophenoxy)-8-methyl-2-((tetrahydro-2H-pyran-4-yl)amino)-, monohydrochloride', 'UNII-E89N7YW9YQ', '6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride', 'CHEMBL1766582', 'SCHEMBL20582726', 'DTXSID60712354', 'EX-A670', 'BCP01963', 'MFCD18711690', 'AKOS030622859', 'CS-5860', '6-(2,4-difluorophenoxy)-8-methyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride', 'AC-35451', 'HY-14975', 'MS-27477', 'Pyrido[2,3-d]pyrimidin-7(8H)-one,6-(2,4-difluorophenoxy)-8-methyl-2-[(tetrahydro-2H-pyran-4-yl)amino]-,hydrochloride', 'DB-070611', 'FT-0700307', 'R-1487 Hydrochloride;R 1487 Hydrochloride', 'J-517988', '6-(2,4-DIFLUOROPHENOXY)-8-METHYL-2-(OXAN-4-YLAMINO)PYRIDO[2,3-D]PYRIMIDIN-7-ONE HYDROCHLORIDE', '6-(2,4-difluorophenoxy)-8-methyl-2-[(oxan-4-yl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one hydrochloride', '6-(2,4-Difluorophenoxy)-8-methyl-2-[(oxan-4-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one--hydrogen chloride (1/1)', 'pyrido[2,3-d]pyrimidin-7(8h)-one,6-(2,4-difluorophenoxy)-8-methyl-2-((tetrahydro-2h-pyran-4-yl)amino)-,hcl', '449811-92-1', 'R1487 (Hydrochloride)', '449808-64-4']	388.134697	2.15594	positive	mcebio	pluskal_mce_1D2_G6_id
SRZRLJWUQFIZRH-LSDHHAIUSA-N	SRZRLJWUQFIZRH	CN(C1c2c(ccc(OCCCC(F)(F)F)c2)OC(C)(C)C1O)S(C)(=O)=O	CN([C@H]1c2c(ccc(OCCCC(F)(F)F)c2)OC(C)(C)[C@@H]1O)S(C)(=O)=O	223749-46-0	['223749-46-0', 'HMR 1556', 'HMR-1556', 'chromanol HMR1556', 'UNII-4IF4R31066', '(+)-HMR-1556', 'N-[(3R,4S)-3,4-Dihydro-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-2H-1-benzopyran-4-yl]-N-methylmetanesulfonamide', '4IF4R31066', 'CHEMBL298475', '(3R,4S)-(+)-N-(3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)chroman-4-yl)-N-methylmethanesulfonamide', 'Methanesulfonamide, N-((3R,4S)-3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-2H-1-benzopyran-4-yl)-N-methyl-', 'HMR-1566', '223749-45-9', 'N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide', 'N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)chroman-4-yl]-N-methylethanesulfonamide', 'SRZRLJWUQFIZRH-LSDHHAIUSA-N', '(3r,4s)-(+)-N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)chroman-4-yl]-N-methylmethanesulfonamide', 'SCHEMBL4623436', 'DTXSID801105017', 'BDBM50099582', 'AKOS025142037', 'NCGC00387222-01', 'HY-106369', 'CS-0025669', 'D85486', '(3R,4S)N-[3-Hydroxy-2,2-dimethyl-6-(4,4,4-trifluoro-butoxy)-chroman-4-yl]-N-methyl-methanesulfonamide', 'N-((3R,4S)-3-Hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)chroman-4-yl)-N-methylmethanesulfonamide', 'N-[(3R,4S)-3,4-Dihydro-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-2H-1-benzopyran-4-yl]-N-methylmethanesulfonamide', 'N-[(3R,4S)-3-Hydroxy-2,2-dimethyl-6-(4,4,4-trifluoro-butoxy)-chroman-4-yl]-N-methyl-methanesulfonamide', '223749-46-0', 'HMR 1556', '223749-46-0']	411.132729	1.89277	negative	mcebio	pluskal_mce_1D2_G6_id
MPDPEUALCUWORP-RUDMXATFSA-N	MPDPEUALCUWORP	COc1cc2c(cc1)cc(C(=O)C=Cc1cnccc1)cc2	COc1cc2c(cc1)cc(C(=O)/C=C/c1cnccc1)cc2	DMU2139	['DMU2139', '1821143-80-9', '104890-70-2', 'CHEMBL4092737', '(E)-1-(6-methoxynaphthalen-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one', '(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one', '1-(6-Methoxynaphthalen-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one', 'SCHEMBL17233306', 'BCP29861', 'DMU-2139', 'EX-A2786', 'WXC14380', 'DMU 2139;DMU2139', 'DMU2139(CYP1B1 inhibitor 6j)', 'BDBM50236947', 'AKOS008687573', 'AC-35694', 'AC-35816', 'BS-15706', 'S0176', 'D80423', 'DMU2139', 'DMU2139', '1821143-80-9']	289.110279	3.139250000000001	positive	mcebio	pluskal_mce_1D2_G6_id
ONDYALNGTUAJDX-UHFFFAOYSA-N	ONDYALNGTUAJDX	COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1	COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1	Tasquinimod	['Tasquinimod', '254964-60-8', 'ABR-215050', 'Tasquinimod [INN]', '4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-(4-(trifluoromethyl)-phenyl)-1,2-dihydroquinoline-3-carboxamide', '756U07KN1R', '4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide', '4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-(4-(trifluoromethyl)phenyl)-1,2-dihydroquinoline-3-carboxamide', '4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-((4-trifluoromethyl)phenyl)-1,2-dihydroquinoline-3-carboxamide', 'TASQ', 'UNII-756U07KN1R', '4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinoline-3-carboxamide', 'TASQUINIMOD [MI]', 'TASQUINIMOD [WHO-DD]', 'Tasquinimod(ABR-215050)', 'GTPL8098', 'SCHEMBL4476895', 'CHEMBL2107784', 'DTXSID90180183', 'BCP10352', 'BDBM50565139', 'MFCD18251454', 's7617', 'AKOS027250776', 'AM84841', 'CCG-268712', 'CS-0898', 'DB05861', 'SB16938', 'NCGC00379032-04', 'AC-32481', 'AS-35208', 'HY-10528', 'NS00068362', 'A911276', 'Q7687612', '1,2-dihydro-4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-3-quinolinecarboxamide', '4-Hydroxy-5-methoxy-N-methyl-1-methyl-2-oxo-N-(4-trifluoromethylphenyl)-1,2-dihydroquinoline-3-carboxamide', 'N-Methyl-N-(4-trifluoromethyl-phenyl)-1,2-dihydro-4-hydroxy-5-methoxy-1-methyl-2-oxo-quinoline-3-carboxamide', 'DS-001403', '4-Hydroxy-n-[4-(trifluoromethyl)phenyl]-5-methoxy-n,1-dimethyl-2-oxo-1,2-dihydroquinoline-3-carboxamide', 'Tasquinimod', 'Tasquinimod', '254964-60-8']	406.114042	2.6047200000000004	both	mcebio	pluskal_mce_1D2_G7_id
LLMKBTGLZJIAMY-UHFFFAOYSA-N	LLMKBTGLZJIAMY	CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1	CDK9-IN-7	['CDK9-IN-7', '2369981-71-3', 'CHEMBL4548580', '7-cyclopentyl-2-[4-(8-isothiocyanatooctanoylamino)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide', 'BDBM50519560', 'AKOS040732775', 'MS-30037', 'HY-126251', 'CS-0100993', 'G16901', 'CDK9-IN-7', 'CDK9-IN-7', '2369981-71-3']	547.272944	4.748740000000004	both	mcebio	pluskal_mce_1D2_G7_id
GTQTUABHRCWVLL-UHFFFAOYSA-N	GTQTUABHRCWVLL	CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2	CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2	Rilematovir	['Rilematovir', '1383450-81-4', 'JNJ-53718678', 'Rilematovir [INN]', 'NQ99E8OH3P', 'JNJ-678', 'UNII-NQ99E8OH3P', '3-((5-Chloro-1-(3-(methylsulfonyl)propyl)-1H-indol-2-yl)methyl)-1-(2,2,2-trifluoroethyl)-1H-imidazo[4,5-c]pyridin-2(3H)-one', '3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one', '2H-Imidazo(4,5-C)pyridin-2-one, 3-((5-chloro-1-(3-(methylsulfonyl)propyl)-1H-indol-2-yl)methyl)-1,3-dihydro-1-(2,2,2-trifluoroethyl)-', '3-((5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl)methyl)-1-(2,2,2-trifluoroethyl)imidazo(4,5-C)pyridin-2-one', '3-[[5-Chloranyl-1-(3-Methylsulfonylpropyl)indol-2-Yl]methyl]-1-[2,2,2-Tris(Fluoranyl)ethyl]imidazo[4,5-C]pyridin-2-One', '3-{[5-chloro-1-(3-methanesulfonylpropyl)-1H-indol-2-yl]methyl}-1-(2,2,2-trifluoroethyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one', 'GTQTUABHRCWVLL-UHFFFAOYSA-N', 'RILEMATOVIR [WHO-DD]', 'CHEMBL4437054', 'SCHEMBL17529353', 'jnj53718678', 'EX-A7782', 'BDBM50542657', 'AKOS030527846', 'AC-35754', 'MS-29303', 'HY-112180', 'CS-0043622', '6YA', 'Rilematovir', 'JNJ-678', '1383450-81-4']	500.089674	3.8397400000000026	both	mcebio	pluskal_mce_1D2_G7_id
WCPTUQOMNJBIET-CALCHBBNSA-N	WCPTUQOMNJBIET	Cc1cc(N2CC(C)NC(C)C2)ncc1-c1ccc(-c2nc(=O)c3c([nH]2)n(C)cc3)cc1	Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc(=O)c3c([nH]2)n(C)cc3)cc1	1645286-75-4	['1645286-75-4', 'AZ6102', 'AZ-6102', 'AZ 6102', 'CHEMBL4101890', '2-(4-(6-((3R,5S)-3,5-dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one', '2-(4-(6-((3S,5R)-3,5-Dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3Hpyrrolo[2,3-d]pyrimidin-4(7H)-one', '2-(4-{6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-7-methyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one', 'SCHEMBL20956858', 'GTPL11779', 'BCP16242', 'EX-A2329', 'VQC28675', 'BDBM50232346', 's7767', 'AKOS027470286', 'CCG-268985', 'CS-5610', 'AZ 6102;AZ-6102', 'compound 25 [PMID: 25815142]', 'AC-31438', 'BS-16114', 'HY-12975', 'J3.659.362H', 'F85392', 'Z2327390412', '2-(4-(6-(cis-3,5-Dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one', '2-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl]phenyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one', 'rel-2-[4-[6-[(3R,5S)-3,5-Dimethyl-1-piperazinyl]-4-methyl-3-pyridinyl]phenyl]-3,7-dihydro-7-methyl-4H-pyrrolo[2,3-d]pyrimidin-4-one', '1645286-75-4', 'AZ6102', '1645286-75-4']	428.23246	2.761730000000001	positive	mcebio	pluskal_mce_1D2_G7_id
MIJFNYMSCFYZNY-UHFFFAOYSA-N	MIJFNYMSCFYZNY	CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1	CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1	862189-96-6	['862189-96-6', 'Mirodenafil (dihydrochloride)', 'Mirodenafil dihydrochloride', 'NL7L8TWT8Y', 'Mirodenafil hydrochloride', 'UNII-NL7L8TWT8Y', 'Mvix', 'SK 3530', '862189-96-6 (HCl)', '5-Ethyl-2-(5-(4-(2-hydroxyethyl)piperazine-1-sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydropyrrolo(3,2-d)pyrimidin-4-one', '5-Ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-4-one dihydrochloride', 'M-vix', 'SCHEMBL22028340', 'HY-14930A', 'CS-3125', 'MIRODENAFIL HYDROCHLORIDE [WHO-DD]', 'MS-30654', 'F85032', 'SK-3530 dihydrochlorideSK-3530 dihydrochloride', 'A914997', '1-PIPERAZINEETHANOL, 4-((3-(5-ETHYL-4,5-DIHYDRO-4-OXO-7-PROPYL-1H-PYRROLO(3,2-D)PYRIMIDIN-2-YL)-4-PROPOXYPHENYL)SULFONYL)-, DIHYDROCHLORIDE', '4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE, 5-ETHYL-3,5-DIHYDRO-2-(5-((4-(2-HYDROXYETHYL)-1-PIPERAZINYL)SULFONYL)-2-PROPOXYPHENYL)-7-PROPYL-, HYDROCHLORIDE (1:2)', '5-ethyl-2-(5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one dihydrochloride', '5-Ethyl-2-(5-{[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl}-2-propo xyphenyl)-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one d ihydrochloride', '5-ethyl-2-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl)-7-propyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one dihydrochloride', '5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;dihydrochloride', '5-ETHYL-3,5-DIHYDRO-2-(5-((4-(2-HYDROXYETHYL)-1-PIPERAZINYL)SULFONYL)-2-PROPOXYPHENYL)-7-PROPYL-4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE HYDROCHLORIDE (1:2)', 'SK-3530 dihydrochloride', '862189-96-6', 'Mirodenafil (dihydrochloride)', '862189-96-6']	531.25154	1.9177200000000003	both	mcebio	pluskal_mce_1D2_G7_id
YCYXUKRYYSXSLJ-CVEARBPZSA-N	YCYXUKRYYSXSLJ	CC(C)CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O	CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O	Prolylleucine	['Prolylleucine', '61596-47-2', 'Z-Pro-D-Leu-OH', 'D-Leucine, N-(1-((phenylmethoxy)carbonyl)-L-prolyl)-', 'Z-Pro-D-leu', 'N-Z-Pro-D-Leu', 'SCHEMBL11167632', 'DTXSID40977186', 'N-benzyloxycarbonyl-prolyl-D-leucine', 'AKOS040763942', '(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoic acid', 'MS-25757', 'HY-112173', 'CS-0043602', 'G12077', 'N-[{1-[(Benzyloxy)carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene]leucine', '(2R)-2-{[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid', '(R)-2-((S)-1-(benzyloxycarbonyl)pyrrolidine-2-carboxamido)-4-methylpentanoic acid', '((Benzyloxy)carbonyl)-L-prolyl-D-leucine((Benzyloxy)carbonyl)-L-prolyl-D-leucine', '((Benzyloxy)carbonyl)-L-prolyl-D-leucine', 'Prolylleucine', 'Prolylleucine', '61596-47-2']	362.184172	2.34839	both	mcebio	pluskal_mce_1D2_G7_id
RIIKDGPBTPECSW-UHFFFAOYSA-N	RIIKDGPBTPECSW	CC(C)(C)NC(=O)NS(=O)(=O)c1c(Oc2cccc(-c3ccc(OC(F)F)cc3)c2)ccc(C#N)c1	CC(C)(C)NC(=O)NS(=O)(=O)c1c(Oc2cccc(-c3ccc(OC(F)F)cc3)c2)ccc(C#N)c1	2055599-51-2	"['2055599-51-2', 'NTP42', ""N-(tert-Butylcarbamoyl)-5-cyano-2-((4'-(difluoromethoxy)-[1,1'-biphenyl]-3-yl)oxy)benzenesulfonamide"", 'NTP-42', '2057H3EG0S', '1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfonylurea', ""Benzenesulfonamide, 5-cyano-2-((4'-(difluoromethoxy)(1,1'-biphenyl)-3-yl)oxy)-N-(((1,1-dimethylethyl)amino)carbonyl)-"", ""N-(tert-Butylcarbamoyl)-5-cyano-2-((4'-(difluoromethoxy)-(1,1'-biphenyl)-3-yl)oxy)benzenesulfonamide"", 'UNII-2057H3EG0S', 'NTP42?', 'NTP 42;NTP-42', 'SCHEMBL18329188', 'GTPL11537', 'RIIKDGPBTPECSW-UHFFFAOYSA-N', 'BCP32720', 'EX-A3183', 'ZB1624', 'AKOS040733883', 'AC-36358', 'MS-29570', 'HY-129851', 'CS-0108127', 'D81267', ""3-tert-butyl-1-(5-cyano-2-{[4'-(difluoromethoxy)-[1,1'-biphenyl]-3-yl]oxy}benzenesulfonyl)urea"", '2055599-51-2', 'NTP42', '2055599-51-2']"	515.132648	3.4754100000000028	negative	mcebio	pluskal_mce_1D2_G7_id
QAWBIEIZDDIEMW-FPYGCLRLSA-N	QAWBIEIZDDIEMW	O=C(O)C=Cc1ccc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2)cc1	O=C(O)/C=C/c1ccc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2)cc1	Adarotene	"['Adarotene', '496868-77-0', 'ST1926', 'Adarotene [INN]', 'W6SU73VG8H', 'CHEMBL442016', ""(2E)-3-(4'-Hydroxy-3'-tricyclo[3.3.1.13,7]dec-1-yl[1,1'-biphenyl]-4-yl)-2-propenoic acid"", ""(E)-3-(3'-((3r,5r,7r)-adamantan-1-yl)-4'-hydroxy-[1,1'-biphenyl]-4-yl)acrylic acid"", 'UNII-W6SU73VG8H', 'ST 1926', 'ADAROTENE [WHO-DD]', 'SCHEMBL403527', 'SCHEMBL403528', ""3-(4'-hydroxy-3'-adamantylbiphenyl-4-yl)acrylic acid"", 'DTXSID9040390', 'QAWBIEIZDDIEMW-FPYGCLRLSA-N', 'BDBM50124518', 'AKOS030526823', 'CS-0678', ""(2E)-3-(3'-(A(4Sdamantan-1-yl)-4'-hydroxy-1,1'-biphenyl-4-yl)prop-2-enoic acid"", 'NCGC00485908-01', 'AS-74260', 'HY-14808', 'C75317', 'A913875', 'E-4-(3-(1-adamantyl)-4-hydroxyphenyl)cinnamic acid', 'Q15633950', '(E)-4-[3-(1-adamantyl)-4-hydroxyphenyl]cinnamic acid', ""(E)-3-(3''-Adamantan-1-yl-4''-hydroxy-biphenyl-4-yl)-acrylic acid"", '(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid', ""(2E)-3-(3'-(ADAMANTAN-1-YL)-4'-HYDROXY-1,1'-BIPHENYL-4-YL)PROP-2-ENOIC ACID"", ""(2E)-3-[3'-(adamantan-1-yl)-4'-hydroxy-[1,1'-biphenyl]-4-yl]prop-2-enoic acid"", ""(2E)-3-[4'-hydroxy-3'-(tricyclo[3.3.1.13,7]dec-1-yl)biphenyl-4-yl]prop-2-enoic acid"", ""2-Propenoic acid, 3-(4'-hydroxy-3'-tricyclo(3.3.1.13,7)dec-1-yl(1,1'-biphenyl)-4-yl)-, (2E)-"", 'ST-1926', 'Adarotene', 'Adarotene', '496868-77-0']"	374.188195	4.6729500000000055	negative	mcebio	pluskal_mce_1D2_G7_id
TYXSIXOYTBHZFA-UHFFFAOYSA-N	TYXSIXOYTBHZFA	Cc1c(C(N)=O)ccc(-n2nc(Cc3cc(C(F)(F)F)cc(F)c3)nc2C)c1	Cc1c(C(N)=O)ccc(-n2nc(Cc3cc(C(F)(F)F)cc(F)c3)nc2C)c1	FTBMT	['FTBMT', '1358575-02-6', 'FTBMT - Bio-X', '4-(3-(3-Fluoro-5-(trifluoromethyl)benzyl)-5-methyl-1H-1,2,4-triazol-1-yl)-2-methylbenzamide', 'CHEMBL4082756', 'TYXSIXOYTBHZFA-UHFFFAOYSA-N', 'BCP29255', 'EX-A2009', 'BDBM50252092', 'TP-024', 'AKOS040741770', 'BF161243', 'MS-26551', 'HY-101787', 'CS-0021897', 'F82115', 'EN300-22854511', 'Z3037091108', '4-(3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-methyl-1H-1,2,4-triazol-1-yl)-2-methylbenzamide', '4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzamide', '4-[3-[[3-Fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1H-1,2,4-triazol-1-yl]-2-methylbenzamide', 'J3.639.833G', '2-Methyl-4-[3-[3-fluoro-5-(trifluoromethyl)benzyl]-5-methyl-1H-1,2,4-triazole-1-yl]benzamide', 'FTBMT', 'FTBMT', '1358575-02-6']	392.126024	3.213470000000002	both	mcebio	pluskal_mce_1D2_G7_id
GISXTRIGVCKQBX-UHFFFAOYSA-N	GISXTRIGVCKQBX	Cn1c(CCCCCCC(=O)NO)nc2c1ccc(N(CCCl)CCCl)c2	Cn1c(CCCCCCC(=O)NO)nc2c1ccc(N(CCCl)CCCl)c2	Tinostamustine	['Tinostamustine', 'EDO-S101', '1236199-60-2', 'EDO-S 101', 'EDO-S-101', 'Tinostamustine [USAN]', '7-(5-(bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)-N-hydroxyheptanamide', 'Tinostamustine(EDO-S101)', '29DKI2H2NY', '1H-Benzimidazole-2-heptanamide, 5-[bis(2-chloroethyl)amino]-N-hydroxy-1-methyl-', '7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-hydroxyheptanamide', '1H-Benzimidazole-2-heptanamide, 5-(bis(2-chloroethyl)amino)-N-hydroxy-1-methyl-', 'starbld0018955', 'UNII-29DKI2H2NY', 'Tinostamustine (USAN/INN)', 'TINOSTAMUSTINE [INN]', 'SCHEMBL7915449', 'TINOSTAMUSTINE [WHO-DD]', 'CHEMBL3989941', 'BCP20331', 'EX-A1322', 'BDBM50569838', 'AKOS030526024', 'CS-6484', 'DB15147', 'SB19172', 'BE170657', 'MS-27198', 'HY-101780', 'S8769', 'D11182', 'E76854', '7-{5-[bis(2-chloroethyl)amino]-1-methyl-1,3-benzodiazol-2-yl}-N-hydroxyheptanamide', '7-{5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl}-N-hydroxyheptanamide', 'Minomustine', 'Tinostamustine', 'EDO-S101', '1236199-60-2']	414.158931	2.991960000000001	both	mcebio	pluskal_mce_1D2_G7_id
LAGUDYUGRSQDKS-UHFFFAOYSA-N	LAGUDYUGRSQDKS	O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1	O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1	SR17018	['SR17018', '2134602-45-0', 'SR-17018', '2M8P7UAW4W', 'CHEMBL4452384', '5,6-dichloro-1-(1-(4-chlorobenzyl)piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', '5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one', '2H-Benzimidazol-2-one, 5,6-dichloro-1-(1-((4-chlorophenyl)methyl)-4-piperidinyl)-1,3-dihydro-', 'UNII-2M8P7UAW4W', 'SCHEMBL19358790', 'DTXSID101336689', 'BCP29030', 'EX-A1860', 'BDBM50518035', 'AKOS037515582', '5,6-Dichloro-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one', 'AC-35518', 'MS-27090', 'CID 130431397', 'HY-111454', 'CS-0040938', 'SR-17018; SR 17018', 'C74028', '5,6-dichloro-1-(1-(4-chlorobenzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one', 'WH9', 'SR 17018', 'A16902', 'SR17018', 'SR17018', '2134602-45-0']	409.051545	5.543660000000004	negative	mcebio	pluskal_mce_1D2_G8_id
BUEFQXUHTUZXHR-LURJTMIESA-N	BUEFQXUHTUZXHR	NCC(=O)NCC(=O)N1CCCC1C(=O)O	NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O	H-Gly-Gly-Pro-OH	['H-Gly-Gly-Pro-OH', 'glycylglycyl-l-proline', 'Gly-gly-pro', '14379-76-1', 'Glycyl-glycyl-proline', 'Glycyl-glycyl-L-proline', 'glycylglycylproline', 'Gly-Gly-L-Pro', 'Glycylglycyl-L-prolin', 'starbld0000769', '(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid', 'G-G-P', '1-(N-glycylglycyl)-L-proline', 'CHEMBL1221709', 'SCHEMBL15756757', 'CHEBI:155880', 'L-Proline, 1-(N-glycylglycyl)-', 'MFCD00237937', 'NSC 97938', 'AKOS010421474', 'MS-23299', 'HY-111922', 'CS-0094055', '(2S)-1-[(2-aminoacetamido)acetyl]pyrrolidine-2-carboxylic acid', '(2S)-1-[2-(2-aminoacetamido)acetyl]pyrrolidine-2-carboxylic acid', 'Glycyl-glycyl-L-prolineGlycyl-glycyl-L-proline', 'GGP', 'H-Gly-Gly-Pro-OH', 'H-Gly-Gly-Pro-OH', '14379-76-1']	229.106256	-1.8630999999999984	both	mcebio	pluskal_mce_1D2_G8_id
LLWBUUWHYXOKCL-UHFFFAOYSA-N	LLWBUUWHYXOKCL	CCN(CC)CCOc1c2ncccc2c(Cl)cc1	CCN(CC)CCOc1c2ncccc2c(Cl)cc1	2-((5-Chloroquinolin-8-yl)oxy)-N,N-diethylethan-1-amine	['2-((5-Chloroquinolin-8-yl)oxy)-N,N-diethylethan-1-amine', '809248-52-0', '861038-72-4', 'A2764 (dihydrochloride)', 'A2764 dihydrochloride', '2-((5-Chloroquinolin-8-yl)oxy)-N,N-diethylethanamine dihydrochloride', '2-((5-Chloroquinolin-8-yl)oxy)-N,N-diethylethanaminedihydrochloride', '2-(5-chloroquinolin-8-yl)oxy-N,N-diethylethanamine;dihydrochloride', 'TRESK inhibitor A2764', 'MFCD32667019', 'AKOS037649274', 'BS-17738', 'HY-135809', 'CS-0114221', 'S0741', 'D81384', '2-(5-Chloroquinolin-8-yloxy)-N,N-diethylethanamine dihydrochloride', '2-((5-Chloroquinolin-8-yl)oxy)-N,N-diethylethan-1-amine', 'A2764 (dihydrochloride)', '861038-72-4']	278.118591	2.717970000000001	positive	mcebio	pluskal_mce_1D2_G8_id
MJSHVHLADKXCML-UHFFFAOYSA-N	MJSHVHLADKXCML	CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1	CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1	UNC2025	['UNC2025', '1429881-91-3', 'UNC-2025', 'mrx-6313', '(1r,4r)-4-(2-(butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol', 'trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol', 'CHEMBL3326006', '4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol', '(1r,4r)-4-[2-(butylamino)-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol', '2109176-09-0', '4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol', '(1r,4r)-4-(2-(butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol', '4-[2-(butylamino)-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol', 'UNC2025A', 'SCHEMBL14854194', 'SCHEMBL15978986', 'SCHEMBL21797957', 'BDBM350845', 'BCP16544', 'EX-A1030', 'UNC 2025', 'BDBM50055496', 'MFCD28142874', 's9662', 'AKOS025289796', 'CS-3354', 'SB16838', 'NCGC00390618-01', 'NCGC00390618-04', 'NCGC00482875-01', 'AC-35301', 'AS-52179', 'DA-44845', 'HY-12344', 'US9795606, B4', 'P14544', 'FT-0743029', '4beta-[2-(Butylamino)-5-[4-[(4-methyl-1-piperazinyl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-7-yl]cyclohexane-1alpha-ol', 'R6N', '2070015-17-5', 'UNC2025 (hydrochloride)', 'UNC2025 hydrochloride', '2109176-10-3', 'UNC-2025 HCl', 'CHEMBL3326251', 'HY-12344A', 's7576', 'CCG-269795', 'CS-4324', 'MS-29525', 'F85184', '4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol hydrochloride', '4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-olhydrochloride', '4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride', 'UNC2025', 'UNC2025 (hydrochloride)', '2070015-17-5']	476.32636	3.2899400000000014	positive	mcebio	pluskal_mce_1D2_G8_id
HNKGGVGQAVODNJ-UHFFFAOYSA-N	HNKGGVGQAVODNJ	Cc1cc(-c2ccnc3c(C(N)=O)cnn23)ccc1	Cc1cc(-c2ccnc3c(C(N)=O)cnn23)ccc1	CU-CPT-8m	['CU-CPT-8m', '125079-83-6', '7-(m-tolyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'CU-CPT8m', '7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'CHEMBL4553089', '7-(3-methylphenyl) pyrazolo(1,5-a)pyrimidine-3-carboxamide', '7-(3-methylphenyl) pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'CU-CPT-8m?', 'GTPL9795', 'SCHEMBL8331920', 'CPD1578', 'HNKGGVGQAVODNJ-UHFFFAOYSA-N', 'AMY16818', 'BCP29123', 'EX-A2834', 'BDBM50587872', 'AKOS037648653', 'compound 5 [PMID: 29155428]', 'AC-37096', 'BS-15070', 'DB-170423', 'HY-112050', 'CS-0042512', 'S4461', '7-M-tolylpyrazolo[1,5-a]pyrimidine-3-carboxamide', '7-m-Tolyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid amide', 'TLR8-specific antagonist', 'CU-CPT-8m', 'CU-CPT-8m', '125079-83-6']	252.101111	1.09997	positive	mcebio	pluskal_mce_1D2_G8_id
JJEGOJPMKLRSPJ-POURPWNDSA-N	JJEGOJPMKLRSPJ	COc1cc(C(O)(CCN(C)C)C(c2c(OC)nc3ccc(Br)cc3c2)c2c(F)c(OC)ccc2)cc(OC)n1	COc1cc([C@](O)(CCN(C)C)[C@@H](c2c(OC)nc3ccc(Br)cc3c2)c2c(F)c(OC)ccc2)cc(OC)n1	TBAJ-587	['TBAJ-587', '2252316-16-6', 'UNII-D6UWM02W81', 'D6UWM02W81', '(1S,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol', 'CHEMBL4529465', 'TBAJ587;TBAJ 587', 'GTPL13060', 'BCP31090', 'CQD31616', 'EX-A1526', 'BDBM50537220', 'compound 8 [PMID: 30803745]', 'AC-35636', 'MS-30728', 'HY-111747', 'CS-0090726', 'G16634', 'TBAJ-587', 'TBAJ-587', '2252316-16-6']	613.158761	3.095010000000002	positive	mcebio	pluskal_mce_1D2_G8_id
WYWNEDARFVJQSG-UHFFFAOYSA-N	WYWNEDARFVJQSG	Cc1c(CCN)c2c(ccc(O)c2)[nH]1	Cc1c(CCN)c2c(ccc(O)c2)[nH]1	2-Methyl-5-hydroxytryptamine	['2-Methyl-5-hydroxytryptamine', '78263-90-8', '2-Methylserotonin', '2-Methyl-5-HT', '3-(2-Aminoethyl)-2-methyl-1H-indol-5-ol', '2-Methylserotonin.HCl', '2-Me 5-HT', '1H-Indol-5-ol, 3-(2-aminoethyl)-2-methyl-', '2-Me-5-HT', '3-(2-Amino-ethyl)-2-methyl-1H-indol-5-ol', 'D77Z9HJT2U', 'CHEMBL266591', 'CHEBI:31085', '2-Methyl-5-hydroxytryptamine; 2-Methylserotonin;2-Me-5-HT', 'Tocris-0558', 'Lopac-M-109', 'Biomol-NT_000098', 'UNII-D77Z9HJT2U', '2-Me-5HT', 'Lopac0_000813', 'GTPL218', 'SCHEMBL399028', '5-HT,2-Me', 'BPBio1_001361', 'DTXSID80228927', 'BDBM50014406', 'MFCD00152134', 'PDSP1_001520', 'PDSP2_001504', 'AKOS016362704', 'CCG-204897', 'SB38745', 'SDCCGSBI-0050790.P002', 'NCGC00015628-01', 'NCGC00015628-02', 'NCGC00015628-03', 'NCGC00015628-04', 'NCGC00015628-05', 'NCGC00024652-01', 'NCGC00024652-02', 'NCGC00024652-03', 'AC-30467', 'HY-19358', 'NS-01775', 'PD048535', 'DB-112218', 'Indol-5-ol, 3-(2-aminoethyl)-2-methyl-', 'CS-0015425', 'EN300-325733', 'Y11118', '2-Methyl-5-HT; 2-Methylserotonin; 2-Me-5-HT', 'L000061', '3-(2-AZANYLETHYL)-2-METHYL-1H-INDOL-5-OL', 'Q4596904', 'BRD-K64137799-003-01-7', '2-Methyl-5-hydroxytryptamine; 2-Methylserotonin; 2-Me-5-HT', '2-Methyl-5-hydroxytryptamine', '2-Methyl-5-HT', '78263-90-8']	190.110613	0.6828700000000001	positive	mcebio	pluskal_mce_1D2_G8_id
MFAKJGXMORSMIX-UHFFFAOYSA-N	MFAKJGXMORSMIX	CNC(=O)c1cc(Nc2nccc(N3CC(Oc4c(C)cc(F)cc4)C3)n2)ccc1	CNC(=O)c1cc(Nc2nccc(N3CC(Oc4c(C)cc(F)cc4)C3)n2)ccc1	Nav1.7-IN-2	['Nav1.7-IN-2', '1332295-35-8', '3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide', '3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide', '3-((4-(3-(4-fluoro-2-methylphenoxy)azetidin-1-yl)pyrimidin-2-yl)amino)-N-methylbenzamide', 'SCHEMBL2303803', 'CHEMBL3944666', 'BDBM229646', 'BDBM229674', 'AKOS030526413', 'CS-5221', 'HY-19366', 'MS-26992', 'US9334269, J', 'F85316', 'US9334269, 1', 'A909048', 'G2W', 'Nav1.7-IN-2', 'Nav1.7-IN-2', '1332295-35-8']	407.175753	1.5812599999999992	both	mcebio	pluskal_mce_1D2_G8_id
RFBVBRVVOPAAFS-UHFFFAOYSA-N	RFBVBRVVOPAAFS	O=C1C2CCN(CC2)C1(CO)CO	O=C1C2CCN(CC2)C1(CO)CO	prima-1	['prima-1', '5608-24-2', 'NSC281668', '2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one', 'NSC-281668', '2,2-Bis(hydroxymethyl)-3-quinuclidinone', '2,2-bis(hydroxymethyl)-1-azabicyclo(2,2,2,)octan-3-one', '2,2-bis(hydroxymethyl)quinuclidin-3-one', 'GHC34M30BG', 'MLS003115529', 'Tocris-1862', 'SR-01000597545', 'PRIMA 1', '2,2-bis(hydroxymethyl)-1-azabicyclo(2.2.2)octan-3-one', 'NSC 281668', '2,2-Bis(hydroxymethyl)-1-azabicyclo[2,2,2]octan-3-one', 'PRIMA1', 'UNII-GHC34M30BG', 'PRIMA-1?', 'NCIStruc1_000254', 'NCIStruc2_000301', 'BSPBio_001426', 'KBioGR_000146', 'KBioSS_000146', 'SCHEMBL821037', 'CHEMBL186872', '2,2-Bishydroxymethyl-1-aza-bicyclo[2.2.2]octan-3-one', 'CHEBI:94995', 'KBio2_000146', 'KBio2_002714', 'KBio2_005282', 'KBio3_000291', 'KBio3_000292', 'DTXSID50204637', 'Bio2_000146', 'Bio2_000626', 'GR333', 'HMS1361H08', 'HMS1791H08', 'HMS1989H08', 'HMS3268K18', 'HMS3402H08', 'HMS3412L12', 'HMS3649I15', 'HMS3676L12', 'BCP26191', 'EX-A2742', 'CCG-38318', 'HY-19980A', 'MFCD04974196', 'MFCD19199989', 'NCGC00014637', 'NCI281668', '2,2bis(hydroxymethyl)-3quinuclidinone', '2-Bis(hydroxymethyl)-3-quinuclidinone', 'AKOS006292956', 'CCG-266469', 'CS-5886', '3-Quinuclidinone,2-bis(hydroxymethyl)-', 'IDI1_033896', 'NCGC00014637-02', 'NCGC00014637-03', 'NCGC00014637-04', 'NCGC00014637-05', 'NCGC00014637-06', 'NCGC00014637-07', 'NCGC00025313-01', 'NCGC00025313-02', 'NCGC00025313-03', 'NCGC00025313-04', 'NCGC00025313-05', 'NCGC00097740-01', 'PRIMA-1, >=98% (HPLC), solid', 'AC-32663', 'BS-17245', 'NCI60_002297', 'SMR001831104', '3-Quinuclidinone, 2,2-bis(hydroxymethyl)-', 'S7723', 'C75635', '(1s,4s)-2,2-bis(Hydroxymethyl)quinuclidin-3-one', 'SR-01000597545-1', 'SR-01000597545-3', 'Q27166756', '1-Azabicyclo[2.2.2]octan-3-one,2-bis(hydroxymethyl)-', '1-AZABICYCLO(2.2.2)OCTAN-3-ONE, 2,2-BIS(HYDROXYMETHYL)-', '2,2-Bis(Hydroxymethyl)-3-Quinuclidinone; 2,2-Dimethylolquinuclidin-3-One', 'PRIMA 1;PRIMA1', 'prima-1', 'PRIMA-1', '5608-24-2']	185.105193	-0.9955	positive	mcebio	pluskal_mce_1D2_G8_id
ROGUAPYLUCHQGK-UHFFFAOYSA-N	ROGUAPYLUCHQGK	CC(C)(C)c1ccc(NC(=O)N2CCN(c3c(Cl)cccn3)CC2)cc1	CC(C)(C)c1ccc(NC(=O)N2CCN(c3c(Cl)cccn3)CC2)cc1	BCTC	['BCTC', '393514-24-4', 'N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide', '4-(3-Chloro-2-pyridinyl)-N-[4-(1,1-dimethylethyl)phenyl]-1-piperazinecarboxamide', 'C20H25ClN4O', 'N-(4-(tert-Butyl)phenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide', 'CHEMBL441472', '1-piperazinecarboxamide, 4-(3-chloro-2-pyridinyl)-n-[4-(1,1-dimethylethyl)phenyl]-', 'BCTC cpd', 'MFCD08690556', 'BCTC?', '4-(3-Chloro-2-pyridinyl)-N-[4-(1,1-dimethylethyl)phenyl]-1-piperazinecarboxamide, BCTC', '3HW474Y8YZ', 'GTPL2460', 'SCHEMBL1269620', 'DTXSID90432997', 'CHEBI:190962', 'BCP19629', 'BCTC, >=98% (HPLC)', 'EX-A4527', 'BDBM50133817', 'HB1190', 's6838', 'AKOS024457842', 'CCG-356434', 'CS-5476', 'N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)tetrahydropyrazine-1(2H)-carboxamide', 'NCGC00370959-01', 'AS-73732', 'BB165272', 'DA-42544', 'HY-19960', 'A912829', 'Q27074955', 'N-(4-tert-Butylphenyl)-4-(3-chloranylpyridin-2-yl)piperazine-1-carboxamide', '4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic acid (4-tert-butyl-phenyl)-amide', 'n-(4-t-butylphenyl)-4-(3-chloropyridin-2-yl)tetrahydropyrazine-1(2h)-carboxamide', 'B-110', 'FT-0696667', 'N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide.', 'BCTC', 'BCTC', '393514-24-4']	372.171689	3.5706700000000025	positive	mcebio	pluskal_mce_1D2_G8_id
MRBKRZAPGUCWOS-UHFFFAOYSA-N	MRBKRZAPGUCWOS	Nc1c(O)ccc(C(=O)O)c1	Nc1c(O)ccc(C(=O)O)c1	3-Amino-4-hydroxybenzoic acid	['3-Amino-4-hydroxybenzoic acid', '1571-72-8', 'Benzoic acid, 3-amino-4-hydroxy-', 'cheetan', 'MFCD00007697', '3,4-AHBA', '3-amino-4-hydroxy-benzoic acid', 'CHEBI:29476', 'CHEMBL242963', 'N155ER48ET', 'NSC700601', 'NSC-700601', 'EINECS 216-390-2', 'NSC 700601', 'UNII-N155ER48ET', 'Oprea1_298249', 'SCHEMBL79989', '4-hydroxy-3-aminobenzoic acid', '3-Amino-4-hydroxy benzoic acid', 'DTXSID60166212', 'KUC106684N', '1H-Indole,4,5-difluoro-2-methyl-', 'BBL012255', 'BDBM50478480', 's6361', 'STL163577', '3-Amino-4-hydroxybenzoic acid, 97%', 'AKOS000113937', '3-AMINO-4-HYDROXYLBENZOIC ACID', 'AC-2757', 'BS-3844', 'CS-W010940', 'HY-W010224', 'PD054438', 'SY002820', 'KSC-11-207-15', 'DB-043343', 'A0859', 'AM20030061', 'NS00025109', 'EN300-24391', 'AN-584/40209222', 'J-640249', 'J-800248', 'W-108006', 'Q27104072', 'Z190662426', 'InChI=1/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11', '3- Amino- 4- hydroxybenzoic acid hydrochloride', '3-amino-4-hydroxybenzenecarboxylic acid', 'FT-0614976', '3-Amino-4-hydroxybenzoic acid', '3-Amino-4-hydroxybenzoic acid', '1571-72-8']	153.042593	-0.2251300000000001	both	mcebio	pluskal_mce_1D2_G9_id
LATYEZNGPQKAIK-HRCYFWENSA-N	LATYEZNGPQKAIK	CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O	C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	Benzoylpaeoniflorin	['Benzoylpaeoniflorin', '38642-49-8', 'CHEMBL4861111', 'CHEBI:69583', 'HMS3886L18', 'MFCD00869479', 's9149', 'AKOS037645102', 'CCG-270143', 'AC-34005', 'AS-57134', 'NS00093951', 'Q27137925', 'Benzoylpaeoniflorin', 'Benzoylpaeoniflorin', '38642-49-8']	584.189376	0.3977799999999996	both	mcebio	pluskal_mce_1D2_G9_id
NDYMQXYDSVBNLL-MUYMLXPFSA-N	NDYMQXYDSVBNLL	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	Cucurbitacin E	['Cucurbitacin E', '18444-66-1', 'alpha-Elaterin', 'alpha-Elaterine', 'ELATERIN, ALPHA', 'Cucurbitacine E', '.alpha.-Elaterin', '.alpha.-Elaterine', 'NSC-106399', 'CHEBI:3944', 'V8A45XYI21', '[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate', '19-Norlanosta-1,5,23-triene-3,11,22-trione,25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9b,10a,16a,23E)-', 'NSC-521775', 'Cucurbitacine-E', 'CUE', 'NSC 106399', 'UNII-V8A45XYI21', 'Cucurbitacin-E', 'NSC106399', '19-Nor-9.beta.,5,23-triene-3,11,22-trione, 2,16.alpha.,20,25-tetrahydroxy-9-methyl-, 25-acetate', '19-Norlanosta-1,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23E)-', 'EINECS 242-325-2', '-Elaterin;-Elaterine', 'BRN 2343323', 'CUCURBITACIN E [MI]', '(-)-CUCURBITACIN E', 'SCHEMBL140616', 'Cucurbitacin E (alpha-Elaterin)', 'NDYMQXYDSVBNLL-MUYMLXPFSA-N', 'DTXSID601030496', '(R,E)-6-((8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate', 'HY-N0417', 'LMST01010107', 'MFCD00135936', 'NSC521775', 'AKOS015896851', 'CS-3817', '19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23E)-', '19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9beta,10alpha,16alpha,23E)-', '2,16alpha,20,25-Tetrahydroxy-9beta-methyl-10alpha,-19-norlanosta-1,5,23(E)-triene-3,11,22-trione 25-acetate', '25-(Acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione (9beta,10alpha,16alpha,23E)-', 'AC-34285', 'AS-76174', 'NS00094068', 'C08797', 'A930353', 'Q5192451', '(23E)-25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5,23-triene-3,11,22-trione', '(4R,23E)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate', '(9.BETA.,10.ALPHA.,16.ALPHA.,23E)-25-(ACETYLOXY)-2,16,20-TRIHYDROXY-9-METHYL-19-NORLANOSTA-1,5,23-TRIENE-3,11,22-TRIONE', '19-Nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 2,16-alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate', '19-Nor-9beta,10alpha-lanosta-1,5,23-triene-3,11,22-trione, 2,16alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate', '2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5,23-triene-3,11,22-trione 25-acetate', 'α-Elaterin; α-Elaterine', 'Cucurbitacin E', 'Cucurbitacin E', '18444-66-1']	556.303618	4.190200000000003	both	mcebio	pluskal_mce_1D2_G9_id
GHBNZZJYBXQAHG-KUVSNLSMSA-N	GHBNZZJYBXQAHG	CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C	C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	Mogroside V	['Mogroside V', '88901-36-4', 'ZFF6Z51TUR', 'Mogroside-V', 'Mogroside  cento', 'UNII-ZFF6Z51TUR', 'Mogrol-3-O-(beta-D-glucopyranosyl (1-6)-beta-D-glucopyranoside)-24-O-((beta-D-glucopyranosyl (1-2))-(beta-D-glucopyranosyl(1-6))-beta-D-glucopyranoside)', 'MOGROSIDE V [USP-RS]', 'SCHEMBL4572693', 'CHEMBL1829228', 'CHEBI:229959', 'GHBNZZJYBXQAHG-KUVSNLSMSA-N', 'HY-N0502', 'MFCD00238649', 's3815', 'AKOS037645029', 'CCG-270667', '1ST40108', 'AS-56272', 'CS-0009025', 'Q-100878', '(1S,4R,9beta,11alpha,24R)-1-{[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-11,25-dihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-24-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside', '(3.BETA.,9.BETA.,10.ALPHA.,11.ALPHA.,24R)-3-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-11,25-DIHYDROXY-9-METHYL-19-NORLANOST-5-EN-24-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-.BETA.-D-GLUCOPYRANOSIDE', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,9.BETA.,10.ALPHA.,11.ALPHA.,24R)-3-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-11,25-DIHYDROXY-9-METHYL-19-NORLANOST-5-EN-24-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-', 'beta-D-Glucopyranoside, (3beta,9beta,10alpha,11alpha,24R)-3-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-6))-', 'MOGROL-3-O-(.BETA.-D-GLUCOPYRANOSYL (1-6)-.BETA.-D-GLUCOPYRANOSIDE)-24-O-((.BETA.-D-GLUCOPYRANOSYL (1-2))-(.BETA.-D-GLUCOPYRANOSYL(1-6))-.BETA.-D-GLUCOPYRANOSIDE)', 'Mogroside V', 'Mogroside V', '88901-36-4']	1286.650677	-5.407600000000012	both	mcebio	pluskal_mce_1D2_G9_id
OLOOJGVNMBJLLR-UHFFFAOYSA-N	OLOOJGVNMBJLLR	CC(C)=CCOc1c2oc(=O)ccc2cc2c1occ2	CC(C)=CCOc1c2oc(=O)ccc2cc2c1occ2	IMPERATORIN	['IMPERATORIN', '482-44-0', 'Ammidin', 'Marmelosin', 'Pentosalen', '8-Isoamylenoxypsoralen', '8-Isopentenyloxypsoralene', 'Marmelide', 'NSC 402949', '9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one', 'CCRIS 4346', '7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-butenyl)oxy]-', 'HSDB 3497', '9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one', 'EINECS 207-581-1', 'NSC-402949', 'CHEBI:5885', 'DTXSID8048737', 'UNII-K713N25C78', 'AI3-61725', '9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one', 'K713N25C78', '9-((3-Methyl-2-butenyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one', 'CHEMBL453805', 'DTXCID5028663', '9-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one', '9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one', '7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-', '5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, delta-lactone', '6-Hydroxy-7-(3-methyl-2-butenyloxy)-5-benzofuranacrylic acid omega-lactone', '9-[(3-METHYL-2-BUTEN-1-YL)OXY]-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE', 'MFCD00016881', '9-(3-Methylbut-2-enyloxy)furo[3,2-g]chromen-7-one', '9-(3-Methylbut-2-enyloxy)-7H-furo(3,2-g)chromen-7-one', 'NCGC00095209-01', 'MARMELOSIN (USP-RS)', 'MARMELOSIN [USP-RS]', '9-(3-methylbut-2-enyloxy)-7H-furo[3,2-g]chromen-7-one', '9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one', 'CAS-482-44-0', 'Pentosalen [BAN]', '9-((3-methyl-2-butenyl)oxy)-7H-furo(3,2-g)-1-benzopyran-7-one', '9-((3-methylbut-2-en-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one', '7H-Furo[3,2-g][1]benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-', 'Pentasalen, BAN', 'Imperatorin,(S)', '8-Prenyloxypsoralen', 'Spectrum_000755', 'SpecPlus_000755', 'IMPERATORIN [MI]', 'Spectrum2_000376', 'Spectrum3_000145', 'Spectrum4_001422', 'Spectrum5_000244', 'PENTOSALEN [HSDB]', '[3,2-g]chromen-7-one', 'PENTOSALEN [WHO-DD]', 'Oprea1_407817', 'SCHEMBL50437', 'BSPBio_001850', 'KBioGR_001864', 'KBioSS_001235', 'SPECTRUM102076', 'MLS000574838', 'DivK1c_006851', 'SPBio_000531', 'Marmelosin, analytical standard', 'MEGxp0_000089', 'ACon1_001117', 'KBio1_001795', 'KBio2_001235', 'KBio2_003803', 'KBio2_006371', 'KBio3_001050', 'HMS1922N22', 'HMS2218G08', 'HMS3261C08', 'HMS3354E04', 'HMS3885G06', 'BCP28280', 'HY-N0285', '8-(3-Methyl-2-butenyloxy)psoralen', 'Tox21_113179', 'Tox21_500413', 'BDBM50308719', 'CCG-38649', 'NSC402949', 's3809', '9-(3-methylbut-2-enyloxy)-7H-furo', 'AKOS000277029', 'Tox21_113179_1', 'AC-8046', 'CS-5800', 'Imperatorin, >=98% (HPLC), powder', 'LP00413', 'SDCCGMLS-0066373.P001', 'SDCCGSBI-0052715.P002', 'NCGC00095209-02', 'NCGC00095209-03', 'NCGC00095209-04', 'NCGC00095209-05', 'NCGC00095209-06', 'NCGC00095209-12', 'NCGC00169661-01', 'NCGC00169661-02', 'NCGC00261098-01', 'AS-71539', 'SMR000156241', 'DB-050234', 'WLN: T C566 DO LVOTJ BO2UY1&1', 'I0904', 'NS00031781', '7H-Furo[3, 9-[(3-methyl-2-butenyl)oxy]-', 'C09269', 'A827504', 'SR-01000721772', 'Q-100532', 'Q1649534', 'SR-01000721772-2', '9-(3-Methyl-2-butenyloxy)-7-oxofuro[3,2-g]chromene', '9-(3-Methyl-but-2-enyloxy)-furo[3,2-g]chromen-7-one', 'Imperatorin, European Pharmacopoeia (EP) Reference Standard', '9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one;Imperatorin', '9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #', '9-[(3-methylbut-2-en-1-yl)oxy]-2H-furo[3,2-g]chromen-2-one', '9-[(3-Methylbut-2-enyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one', '(9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)', '6-Hydroxy-7-(3-Methyl-2-Butenyloxy)-5-Benzofuranacrylic Acid Gamma-Lactone', '6-Hydroxy-7-(3-methyl-2butenyloxy)-5-benzofuranacrylic acid delta-lactone', '7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-buten-1-yl)oxy]-', '9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI', '5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, .delta.-lactone', '6-HYDROXY-7-(3-METHYL-2-BUTENYLOXY)-5-BENZOFURANACRYLIC ACID .GAMMA.-LACTONE', 'InChI=1/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H', 'FT-0603414', 'A14565', 'IMPERATORIN', 'Imperatorin', '482-44-0']	270.089209	3.4648400000000024	missing	mcebio	pluskal_mce_1D2_G9_id
KCLANYCVBBTKTO-UHFFFAOYSA-N	KCLANYCVBBTKTO	CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1	CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1	proparacaine	['proparacaine', 'Proxymetacaine', '499-67-2', '2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate', 'Proximetacainum', 'Ophthaine', 'Prossimetacaina', 'Prossimetacaina [DCIT]', 'Proximetacaina', 'Proxymetacainum', 'Paracaine', 'Alcaine', 'Proxymetacainum [INN-Latin]', 'Proximetacaina [INN-Spanish]', 'Kainair', 'Ophthetic', '3-Amino-4-propoxybenzoic acid 2-(diethylamino)ethyl ester', 'UNII-B4OB0JHI1X', 'B4OB0JHI1X', 'beta-(Diethylamino)ethyl 4-n-propoxybenzoate', 'EINECS 207-884-9', 'BENZOIC ACID, 3-AMINO-4-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER', 'BRN 2745891', 'CHEBI:8485', 'Proxymetacaine (INN)', 'DTXSID30198146', 'PROXYMETACAINE [INN]', 'Proxymetacainum (INN-Latin)', 'Proximetacaina (INN-Spanish)', 'Proxymetacaine [INN:BAN]', 'NCGC00016991-03', 'proxymethacaine', 'Prestwick0_000959', 'Prestwick1_000959', 'Prestwick2_000959', 'Prestwick3_000959', 'PROPARACAINE [MI]', 'CHEMBL1196', 'PROPARACAINE [VANDF]', 'SCHEMBL23334', 'BSPBio_000958', 'MLS006011856', 'SPBio_003107', 'BPBio1_001054', 'GTPL7283', 'PROXYMETACAINE [WHO-DD]', 'DTXCID60120637', 'S01HA04', 'KCLANYCVBBTKTO-UHFFFAOYSA-N', 'HMS3604H05', '2,5-Dibromopyridine-3-boronicacid', 'BCP22476', 'BDBM50225500', 'AKOS005457804', 'DB00807', 'CAS-1452000', 'MRF-0000607', 'NCGC00016991-01', 'NCGC00016991-02', 'NCGC00016991-06', 'NCGC00016991-13', 'AC-13440', 'SMR000857219', 'SBI-0206900.P001', 'AB00444123', 'FT-0658833', 'FT-0674059', 'NS00001066', '.beta.-(Diethylamino)ethyl 4-n-propoxybenzoate', 'A24938', 'C07383', 'D08448', 'AB00444123_07', 'AB00444123_08', 'EN300-22731623', 'Q600867', 'J-017667', 'BRD-K79116891-003-03-7', '3-amino-4-propoxy-,2-(diethylamino)ethyl ester Benzoic acid', '3-AMINO-4-PROPOXY-BENZOIC ACID 2-DIETHYLAMINO-ETHYL ESTER, HYDROCHLORIDE', 'BBL003355', 'STK520616', '5875-06-9', 'Proparacaine (Hydrochloride)', 'Proparacaine hydrochloride', 'Proparacaine Hcl', 'Proxymetacaine hydrochloride', '2-(Diethylamino)ethyl 3-Amino-4-propoxybenzoate Hydrochloride', 'Proparacaine, HCl', 'Ak-taine', '2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;hydrochloride', 'NSC-759896', 'U96OL57GOY', 'DTXSID0049022', 'Benzoic acid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester, monohydrochloride', 'DTXCID1028948', 'Proparacaine hydrochloride (USP)', 'Proparacaine hydrochloride [USP]', 'Ophthain', '2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate monohydrochloride', 'SMR000875264', 'CAS-5875-06-9', 'MFCD00083467', 'Keracaine', 'Chibro-Heracaine', 'Ophthetic (TN)', 'Alcaine (TN)', 'Proparacainehydrochloride', 'UNII-U96OL57GOY', 'SCHEMBL93880', 'MLS001333067', 'MLS001333068', 'MLS002154072', 'CHEMBL1200464', '2-Diethylaminoethyl 3-amino-4-propoxybenzoate hydrochloride', 'HMS1570P20', 'Pharmakon1600-01505688', 'ALBB-025705', 'EINECS 227-541-7', 'Tox21_113547', 'NSC759896', 's1828', 'AKOS015844989', 'Tox21_113547_1', 'AC-3399', 'CCG-213513', 'KS-5058', 'NC00586', 'NSC 759896', 'PROPARACAINE HYDROCHLORIDE [MI]', 'Benzoic acid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester,monohydrochloride', 'NCGC00016991-05', 'HY-66012', 'PROPARACAINE HYDROCHLORIDE [VANDF]', 'Proxymetacaine hydrochloride, Proparacaine', 'PROPARACAINE HYDROCHLORIDE [USP-RS]', 'PROXYMETACAINE HYDROCHLORIDE [MART.]', 'P2156', 'PROXYMETACAINE HYDROCHLORIDE [WHO-DD]', 'SW197338-3', 'Proparacaine hydrochloride, analytical standard', 'C75748', 'D02098', 'PROPARACAINE HYDROCHLORIDE [GREEN BOOK]', 'PROPARACAINE HYDROCHLORIDE [ORANGE BOOK]', 'A832009', 'PROPARACAINE HYDROCHLORIDE [USP MONOGRAPH]', '2-(diethylamino)ethyl 3-amino-4-propoxybenzoate HCl', 'SR-05000001759-3', 'Q27290947', '2-Diethylaminoethyl3-amino-4-propoxy-benzoatehydrochloride', 'Benzoic acid,3-amino-4-propoxy-,2-(diethylamino)ethyl ester', 'beta-(Diethylamino)ethyl 3-amino-4-n-propoxybenzoate hydrochloride', '3-Amino-4-propoxybenzoic acid 2-(diethylamino)ethyl ester hydrochloride', '2-(diethylamino)ethyl 3-amino-4-propoxy-benzoate hydrochloride;Proparacaine HCl', 'BENZOIC ACID, 3-AMINO-4-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE', 'Proparacaine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'proparacaine', 'Proparacaine (Hydrochloride)', '5875-06-9']	294.194343	1.6584699999999994	positive	mcebio	pluskal_mce_1D2_G9_id
VAZAPHZUAVEOMC-UHFFFAOYSA-N	VAZAPHZUAVEOMC	CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1	CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1	Tacedinaline	"['Tacedinaline', '112522-64-2', 'ci-994', '4-acetamido-N-(2-aminophenyl)benzamide', 'Acetyldinaline', 'CI 994', ""4-acetylamino-N-(2'-aminophenyl)benzamide"", 'CI994 (Tacedinaline)', 'Tacedinalina', 'N-acetyldinaline', 'Goe 5549', 'Goe-5549', 'PD-123654', 'PD 123654', '4-(Acetylamino)-N-(2-aminophenyl)benzamide', 'CI994', 'C.I. 994', 'Tacedinaline (CI-994)', 'MFCD00866266', 'UMF554N5FG', 'CHEBI:90195', 'N-(2-aminophenyl)-4-acetamidobenzamide', 'Tacedinaline [USAN:INN]', 'Tacedinalina [INN-Spanish]', 'Tacedinaline (USAN/INN)', 'UNII-UMF554N5FG', 'Tacedinaline (CI994)', 'TACEDINALINE [INN]', 'TACEDINALINE [USAN]', 'Acetyldinaline, Tacedinaline', 'Benzamide, 4-(acetylamino)-N-(2-aminophenyl)-', 'MLS006010120', 'SCHEMBL144794', 'TACEDINALINE [WHO-DD]', 'CHEMBL235191', 'GTPL8367', 'BDBM19422', 'DTXSID60150095', 'EX-A224', 'VAZAPHZUAVEOMC-UHFFFAOYSA-N', 'BCPP000281', 'HMS3651P13', 'BCP02577', 'HB1385', 's2818', 'AKOS015890391', 'BCP9000527', 'CCG-208757', 'CS-1280', 'DB12291', 'NCGC00263639-02', '4-Acetylamino-N-(2-aminophenyl)benzamide', 'AC-32996', 'AS-19557', 'CI-994, >=98% (HPLC), powder', 'HY-50934', 'PD123654', 'SMR002530306', 'SY055269', ""4-Acetamino-N-(2'-aminophenyl)-benzamide"", 'FT-0650475', 'NS00068095', 'SW219372-1', '4-(Acetylamino)-N-(2-aminophenyl)be nzamide', 'D05988', 'EN300-657160', 'F11454', 'SR-01000944935', 'J-002788', 'SR-01000944935-1', 'BRD-K52313696-001-01-6', 'BRD-K52313696-001-08-1', 'Q27088920', 'DB-006613', 'EC-000.2116', 'N-acetyldinaline; CI-994; Goe-5549', 'Tacedinaline', 'Tacedinaline', '112522-64-2']"	269.116427	1.2829599999999997	both	mcebio	pluskal_mce_1D2_G9_id
RCUDFXMNPQNBDU-VOTSOKGWSA-N	RCUDFXMNPQNBDU	COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC	COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC	Cinepazide	"['Cinepazide', '23887-46-9', 'Cinepazide free base', '88197-48-2', 'cinepazide maleate', 'MD 67350 FREE BASE', 'MD-67350 FREE BASE', '67Y4P5C84X', '23887-46-9 (free base)', 'MD 67350 [AS MALEATE]', '2-Propen-1-one,1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-', '(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', '2-Propen-1-one, 1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-, (2E)-', 'Cinepazida', 'Cinepazidum', '1-((1-Pyrrolidinylcarbonyl)methyl)-4-(3,4,5-trimethoxycinnamoyl)piperazine', '1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', 'NCGC00181123-01', 'Cinepazidum [INN-Latin]', 'Cinepazida [INN-Spanish]', 'Cinepazide [INN:BAN:DCF]', 'UNII-67Y4P5C84X', '(E)-1-(4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', 'EINECS 245-928-9', 'BRN 0903854', 'CINEPAZIDE [MI]', 'CINEPAZIDE [INN]', 'CINEPAZIDE [WHO-DD]', 'SCHEMBL34092', 'MLS006010093', 'CHEMBL1874750', 'CHEBI:135676', 'RCUDFXMNPQNBDU-VOTSOKGWSA-N', 'DTXSID901112229', 'HY-66010A', 'MFCD00868266', 'AKOS025149472', 'DB12123', 'Piperazine, 1-((1-pyrrolidinylcarbonyl)methyl)-4-(3,4,5-trimethoxycinnamoyl)-', 'NCGC00181123-02', 'NCGC00181123-04', 'AS-13346', 'Piperazine, 1-(2-oxo-2-(1-pyrrolidinyl)ethyl)-4-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-', 'SMR004701237', 'AB01565811_02', 'EN300-1212497', 'A924165', 'J-015259', 'Q5120864', 'Z82971773', '1-[(1-Pyrrolidinylcarbonyl)methyl]-4-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]piperazine', '1-[(1-Pyrrolidinylcarbonyl)methyl]-4-(3,4,5-trimethoxycinnamoyl)piperazine', '1-(PYRROLIDIN-1-YLCARBONYLMETHYL)-4-(3,4,5-TRIMETHOXYCINNAMOYL)PIPERAZINE', '26328-04-1', 'Cinepazide (Maleate)', 'Vasodistal', 'Brendil', 'Cinepazide maleate [JAN]', '28044-44-2', 'MD 67350', 'Y35B3VA60V', '26328-04-1 (maleate)', 'NSC-291562', 'MD-67350', 'Cinepazide maleate (JAN)', '1-((1-Pyrrolidinylcarbonyl)methyl)-4-(3,4,5-trimethoxycinnamoyl)piperazine maleate', '1-((Pyrrolidin-1-ylcarbonyl)methyl)-4-(3,4,5-trimethoxycinnamoyl)piperazine maleate', '1-[(1-Pyrrolidinylcarbonyl)methyl]-4-(3,4,5-trimethoxycinnamoyl)piperazine maleate', '1-[(PYRROLIDIN-1-YLCARBONYL)METHYL]-4-(3,4,5-TRIMETHOXYCINNAMOYL)PIPERAZINE MALEATE', '1-(2-Oxo-2-(1-pyrrolidinyl)ethyl)-4-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)piperazine (Z)-2-butenedioate (1:1)', 'Maleate de cinepazide', 'MLS003115636', 'DTXSID5046859', 'UNII-Y35B3VA60V', 'Maleate de cinepazide [French]', '2-PROPEN-1-ONE, 1-(4-(2-OXO-2-(1-PYRROLIDINYL)ETHYL)-1-PIPERAZINYL)-3-(3,4,5-TRIMETHOXYPHENYL)-, (2Z)-2-BUTENEDIOATE (1:1)', '2-Propen-1-one, 1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-, (2Z)-2-butenedioate (1:1)', 'EINECS 247-613-1', 'EINECS 248-795-5', 'NSC 291562', '(E)-1-(4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one maleate', 'SCHEMBL1062368', 'CINEPAZIDE MALEATE [MI]', 'CHEMBL4303265', 'DTXCID3026859', 'Piperazine, 1-[(1-pyrrolidinylcarbonyl)methyl]-4-(3,4,5-trimethoxycinnamoyl)-, maleate', 'HMS3885G05', 'CINEPAZIDE MALEATE [MART.]', '(Z)-but-2-enedioic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', 'CINEPAZIDE MALEATE [WHO-DD]', 'Tox21_112733', 'MFCD01320526', 'NSC291562', 's3045', 'Cinepazide maleate, >=98% (HPLC)', 'AKOS015950975', 'CCG-269931', ""1-(4-((3',4',5'-Trimethoxycinnamoyl)-1-piperazinyl)acetyl)pyrrolidine maleate"", '4-(3,4,5-Trimethoxycinnamoyl)-1-(1-pyrrolidinyl)carbonylmethylpiperazine maleate', 'AS-17788', 'HY-66010', 'CAS-26328-04-1', 'SW220164-1', 'Piperazine,4,5-trimethoxycinnamoyl)-, maleate', 'D01944', 'A818386', 'Q27294204', 'Piperazine,4,5-trimethoxyphenyl)-2-propenyl]-, (Z)-2-butenedioate (1:1)', ""(Z)-1-(4-((3',4',5'-trimethoxycinnamoyl)-1-piperazinyl)acetyl)pyrrolidinemaleate"", ""Piperazine, 1-((1-pyrrolidinylcarbonyl)methyl)-4-(3',4',5'-trimethoxycinnamoyl)-, maleate"", '(Z)-but-2-enedioate; (E)-1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;Cinepazide Maleate', '1-(2-Oxo-2-pyrrolidin-1-ylethyl)-4-(3-(3,4,5-trimethoxyphenyl)acryloyl)piperazine monomaleate', '1-(4-(2-Oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one maleate', '1202583-45-6', 'Piperazine, 1-(2-oxo-2-(1-pyrrolidinyl)ethyl)-4-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-, (Z)-2-butenedioate (1:1)', 'Cinepazide', 'Cinepazide (Maleate)', '26328-04-1']"	417.226371	0.050260000000003	positive	mcebio	pluskal_mce_1D2_G9_id
ULSIYEODSMZIPX-UHFFFAOYSA-N	ULSIYEODSMZIPX	NCC(O)c1ccccc1	NCC(O)c1ccccc1	2-Amino-1-phenylethanol	['2-Amino-1-phenylethanol', 'phenylethanolamine', '7568-93-6', '2-Hydroxy-2-phenylethylamine', 'Bisnorephedrine', 'Phenethanolamine', '2-Phenyl-2-hydroxyethylamine', 'beta-Hydroxyphenethylamine', 'alpha-(Aminomethyl)benzyl alcohol', 'beta-Phenethanolamine', '2-amino-1-phenylethan-1-ol', '2-Amino-1-phenyl-1-ethanol', 'Phenylethanolamin', 'Ethanol, 2-amino-1-phenyl-', 'DL-Phenylethanolamine', 'beta-Hydroxy-beta-phenylethylamine', '.beta.-Phenethanolamine', '(+-)-Phenylethanolamine', '(RS)-2-Amino-1-phenylethanol', '(+-)-alpha-Phenylglycinol', 'Benzenemethanol, .alpha.-(aminomethyl)-', '.beta.-Hydroxyphenethylamine', '.beta.-Hydroxyphenylethylamine', 'Phenethylamine, beta-hydroxy-', 'Benzeneethanamine, beta-hydroxy-', '1-phenyl-2-aminoethanol', '.beta.-Phenylethanolamine', 'DL-beta-HYDROXYPHENETHYLAMINE', '2-Amino-1-phenyl-ethanol', 'Benzeneethanamine, .beta.-hydroxy-', 'NSC 5021', '.alpha.-(Aminomethyl)benzyl alcohol', 'MFCD00008137', 'NSC 46837', 'Ethylamine, beta-hydroxy-beta-phenyl-', '.beta.-Hydroxy-.beta.-phenylethylamine', '(+-)-alpha-(Aminomethyl)benzenemethanol', 'beta-Phenylethanolamine', 'Phenethylamine, .beta.-hydroxy-', 'dl-1-Phenyl-1-oxy-2-amino-aethan [German]', 'Benzyl alcohol, alpha-(aminomethyl)-, (+-)-', '1936-63-6', 'Benzyl alcohol, alpha-(aminomethyl)-', 'Benzenemethanol, alpha-(aminomethyl)-', 'dl-2-Amino-1-phenylethanol', 'Benzyl alcohol, .alpha.-(aminomethyl)-', 'rac-2-amino-1-phenylethanol', 'Ethylamine, .beta.-hydroxy-.beta.-phenyl-', 'CHEBI:16343', '(+/-)-2-amino-1-phenylethanol', 'S-(+)-2-Amino-1-phenylethanol', 'NSC-5021', 'NSC-46837', 'rac-(1R*)-1-Phenyl-2-aminoethanol', '2P4Y56479O', 'WLN: Z1YQR', '(S)-(-)-2-Phenylglycinol', 'apophedrin', 'MFCD00239405', '2-AMINO-1-PHENYLETHANOL HCL', 'Benzenemethanol, .alpha.-(aminomethyl)- (VA', 'EINECS 231-469-1', 'BRN 0971222', 'Benzenemethanol,', '(1R)-2-amino-1-phenylethan-1-ol', 'UNII-2P4Y56479O', 'alpha-(aminomethyl)benzenemethanol', '1-phenylethanolamine', 'dl-1-Phenyl-1-oxy-2-amino-aethan', 'b-Hydroxyphenethylamine', '2amino-1-phenylethanol', 'Benzenemethanol, alpha-(aminomethyl)- (VAN)', 'Benzyl alcohol, alpha-(aminomethyl)- (VAN)', '2-amino-1-phenyl ethanol', 'beta-hydroxy-Phenethylamine', '(+/-)-Phenylethanolamine', 'bmse000307', 'beta-hydroxy-phenethyl-amine', 'SCHEMBL2021', '(A+/-)-Phenylethanolamine', '2-Amino-1-phenylethanol-1', 'Oprea1_790333', '2-hydroxy-2-phenylethanamine', 'a-(aminomethyl)benzyl alcohol', '(S)-2-Amino-1-phenylethanol;(S)-(+)-2-Amino-1-phenylethanol', '4-13-00-01801 (Beilstein Handbook Reference)', '(.+/-.)-Phenylethanolamine', 'CHEMBL19216', '2-hydroxy-2-phenyl ethanamine', '2-hydroxy-2-phenyl-ethylamine', '2-Hydroxy-2-phenyl ethylamine', 'PHENYLETHANOLAMINE [MI]', 'DL-A-phenyl-b-hydroxyethylamine', 'NIOSH/DN5520000', 'NIOSH/DN5530000', '(1rs)-2-amino-1-phenylethanol', '2-Amino-1-phenylethanol, 98%', 'BDBM13015', '(1RS)-2-amino-1-phenyleihanol', 'DTXSID10864094', 'NSC5021', 'alpha-(aminomethyl)-benzyl alcohol', '(2-hydroxy-2-phenyl-ethyl)-amine', 'beta-hydroxy-beta-phenyl-Ethylamine', 'd-1-Phenyl-1-oxy-2-amino-aethan', 'l-1-Phenyl-1-oxy-2-amino-aethan', 'CS-B0721', 'NSC46837', '(+/-)-1-PHENYLETHANOLAMINE', 'BBL104344', 'dl-beta-Phenyl-beta-hydroxyethylamine', 's3135', 'STK399775', '(RS)-2-AMINO-1-PHENYLETHANO', 'AKOS003790979', '(+)-alpha-(Aminomethyl)benzyl alcohol', '(-)-alpha-(Aminomethyl)benzyl alcohol', 'PB48014', 'PB48015', '(+/-)-.ALPHA.-PHENYLGLYCINOL', 'DL-.BETA.-HYDROXYPHENYLETHYLAMINE', '1-PHENYL-1-HYDROXY-2-AMINOETHANE', 'AS-38454', 'Benzenemethanol, .alpha.- (aminomethyl)-', 'Benzyl alcohol, .alpha.- (aminomethyl)-', 'BP-10077', 'HY-59132', 'Racemic alpha-(aminomethyl)benzenemethanol', 'SY009089', 'SY013940', 'SY042533', 'Benzenemethanol, alpha-(aminomethyl)-, d-', 'Benzenemethanol, alpha-(aminomethyl)-, l-', 'dl-.beta.-Phenyl-.beta.-hydroxyethylamine', '.ALPHA.-(AMINOMETHYL)BENZENEMETHANOL', 'DB-020366', '(+/-)-.BETA.-HYDROXYPHENETHYLAMINE', '4,5-dimethyl-9H-xanthene-9-carboxylic acid', 'A1018', 'A9620', 'AM20060775', 'd-1-Phenyl-1-oxy-2-amino-aethan [German]', 'DN55200000', 'DN55300000', 'l-1-Phenyl-1-oxy-2-amino-aethan [German]', 'NS00014647', 'Benzyl alcohol, alpha-(aminomethyl)-, (+)-', 'Benzyl alcohol, alpha-(aminomethyl)-, (-)-', 'EN300-19918', 'A-7000', 'C02735', 'DL-.BETA.-HYDROXY-.BETA.-PHENETHYLAMINE', 'alpha-(Aminomethyl)benzyl alcohol, technical grade', 'Benzenemethanol, alpha-(aminomethyl)- (VAN) (9CI)', 'Benzyl alcohol, alpha-(aminomethyl)- (VAN) (8CI)', 'Q7181429', 'F0001-1913', 'Z104476088', '(S)-alpha-(Aminomethyl)benzyl alcohol;(S)-(-)-2-Phenylglycinol', '(1R)-2-Amino-1-phenylethanol; (R)-alpha-(Aminomethyl)benzyl alcohol', 'alpha-(Aminomethyl)benzyl alcohol, DL-beta-Hydroxyphenethylamine, Phenylethanolamine', 's/r-phenylglycinol', 'H-DL-Phg-ol', 'dl-b-hydroxyphenethylamine', 'dl-beta-hydroxy-phenethylamine', 'dl-b-hydroxy-b-phenylethylamine', 'FT-0601946', 'FT-0602666', 'FT-0611013', '( inverted exclamation markA)-2-Amino-1-phenylethanol, 98%', '2-Amino-1-phenylethanol', '2-Amino-1-phenylethanol', '7568-93-6']	137.084064	0.62399	positive	mcebio	pluskal_mce_1D2_G9_id
YZDJQTHVDDOVHR-UHFFFAOYSA-N	YZDJQTHVDDOVHR	CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Cl)cn3)c(F)cc1	CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Cl)cn3)c(F)cc1	918505-84-7	['918505-84-7', 'PLX-4720', 'PLX4720', 'N-(3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide', 'PLX 4720', 'N-[3-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide', 'N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide', 'N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]propane-1-sulfonamide', 'MFCD14635203', 'EQY31RO8HA', 'CHEBI:90295', 'N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide', 'N-(3-{5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide', 'N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide', 'Raf Kinase Inhibitor V', 'UNII-EQY31RO8HA', 'a,a-dimethoxytoluene', '3c4c', 'MLS006010065', 'SCHEMBL133733', 'GTPL5703', 'CHEMBL1230020', 'BDBM25617', 'AMY2871', 'DTXSID10238711', 'EX-A186', 'HMS3244C03', 'HMS3244C04', 'HMS3244D03', 'HMS3265I09', 'HMS3265I10', 'HMS3265J09', 'HMS3265J10', 'HMS3654M10', 'HMS3750K11', 'HMS3884C05', 'BCP01754', 'PLX-4720,PLX4720', 'BBL102256', 'NSC757438', 's1152', 'STL556055', 'AKOS015919071', 'CCG-268810', 'CS-0094', 'DB06999', 'NSC-757438', 'NCGC00187911-01', 'NCGC00187911-02', 'NCGC00187911-06', 'AC-23171', 'AS-19376', 'HY-51424', 'SMR004701225', 'SY097157', 'DB-003736', 'NS00072361', 'SW218119-2', 'A19411', 'Raf Kinase Inhibitor V - CAS 918505-84-7', 'J-522979', 'BRD-K16478699-001-01-9', 'Q27088418', 'N-[3-(5-Chloro-7-azaindole-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide', '1-PROPANESULFONAMIDE, N-(3-((5-CHLORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)CARBONYL)-2,4-DIFLUOROPHENYL)-', 'propane-1-sulfonic acid [3-(5-chloro-1h-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]-amide', 'ACT06829', 'FT-0673969', 'N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]pr opane-1-sulfonamide', 'Propane-1-sulfonic acid[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-amide', '918505-84-7', 'PLX-4720', '918505-84-7']	413.041246	2.958750000000001	both	mcebio	pluskal_mce_1D2_G9_id
RAVIZVQZGXBOQO-UHFFFAOYSA-N	RAVIZVQZGXBOQO	CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1	CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1	PK 11195	['PK 11195', '85532-75-8', 'PK11195', '1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide', 'PK-11195', 'RP 52028', 'YNF83VN1RL', '85340-56-3', 'DTXSID7041097', 'CHEBI:73290', '3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)-', 'N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide', 'N-sec-butyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide', 'PK11195,(R)-(-)-', 'N-(butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide', 'N-(sec-Butyl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide', '(R)-PK11195', 'SMR000058427', 'SR-01000076240', 'UNII-YNF83VN1RL', 'Biomol-NT_000287', 'BRN 4264456', '205934-46-9', 'C21H21ClN2O', 'Lopac0_000198', 'MLS000028483', 'MLS006010699', 'CHEMBL15313', 'SCHEMBL117124', 'BPBio1_001278', 'CHEMBL481537', 'GTPL8703', 'DTXCID5021097', 'BDBM22032', 'HMS2234C05', 'HMS3260H17', 'HMS3266H15', 'HMS3372J02', 'HMS3411O10', 'HMS3675O10', 'HMS3870J13', 'EX-A2448', 'Tox21_300620', 'Tox21_500198', 'HB0922', 'MFCD00069334', 'PDSP1_000637', 'PDSP2_000632', 'AKOS024458600', 'CCG-204293', 'LP00198', 'SDCCGSBI-0050186.P002', 'NCGC00015205-03', 'NCGC00015205-04', 'NCGC00015205-05', 'NCGC00015205-06', 'NCGC00015205-07', 'NCGC00015205-08', 'NCGC00015205-14', 'NCGC00024720-02', 'NCGC00024720-03', 'NCGC00024720-04', 'NCGC00254354-01', 'NCGC00260883-01', '[3H]PK 11195', 'BM166506', 'HY-19567', 'MS-25479', 'RP-52028', 'CAS-85532-75-8', 'CS-0015789', 'EU-0100198', 'FT-0724157', 'NS00015611', 'PK-11195; RP-52028', 'C 0424', 'E98630', '1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)', 'Q7119490', 'SR-01000076240-1', 'SR-01000076240-3', 'BRD-A41451487-001-01-3', 'BRD-A41451487-001-04-7', '1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic acid sec-butyl-methyl-amide', 'N-METHYL-N-(1-METHYLPROPYL)-1-(2-CHLOROPHENYL)ISOQUINOLINE-3-CARBOXAMIDE', '(R)-(-)-PK 11195', 'PK 11195', 'PK 11195', '85532-75-8']	352.134241	4.562550000000004	positive	mcebio	pluskal_mce_1D2_G10_id
PAEBEUZTAPIOIO-UHFFFAOYSA-N	PAEBEUZTAPIOIO	CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C	CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C	903895-98-7	"['903895-98-7', 'Pyrazolone, 1', '1-(4-Chlorophenyl)-3-(5-isopropyl-1-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea', 'TC-FPR 43', '3-(4-chlorophenyl)-1-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)urea', 'FPR Agonist 43', 'CHEMBL379761', 'T77D5438IM', '1-(4-chlorophenyl)-3-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)urea', ""N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea"", 'UNII-T77D5438IM', 'CHEMBL-379761', 'compound 43 [PMID:16697190]', 'compound 43 [PMID:23160941]', 'TC-FPR-43', 'GTPL5831', 'SCHEMBL18894545', 'BDBM21692', 'EX-A7243', 'MFCD30182236', 'AKOS025142013', 'NCGC00387180-01', 'AS-55050', 'HY-19574', 'CS-0015852', 'W12921', 'Q27088487', '1-(4-chlorophenyl)-3-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea', '1-(4-chlorophenyl)-3-[1-methyl-5-(1-methylethyl)-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl]urea', 'FUI', 'Cpd43', 'N-(4-Chlorophenyl)-N-[2,3-dihydro-1-methyl-5-(1-methylethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-urea', '903895-98-7', 'FPR Agonist 43', '903895-98-7']"	384.135304	4.490750000000003	both	mcebio	pluskal_mce_1D2_G10_id
OTJHLDXXJHAZTN-BYPYZUCNSA-N	OTJHLDXXJHAZTN	NC(CSCCB(O)O)C(=O)O	N[C@@H](CSCCB(O)O)C(=O)O	S-(2-boronoethyl)-L-cysteine	['S-(2-boronoethyl)-L-cysteine', '63107-40-4', 'bec', '(R)-2-Amino-3-((2-boronoethyl)thio)propanoic acid', '(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid', 'CHEMBL4244287', 'BEC hydrochloride', 'L-Cysteine, S-(2-boronoethyl)-', '(R)-2-Amino-3-[(2-boronoethyl)thio]propanoic acid', 'SCHEMBL439378', 'GTPL5264', 'CHEBI:59346', 'DTXSID00432180', 'HMS3648G13', '(2R)-2-amino-3-{[2-(dihydroxyboranyl)ethyl]sulfanyl}propanoic acid', 'BDBM50561034', 'MFCD08062197', 'AKOS006284223', 'S-[2-(dihydroxyboryl)ethyl]-L-cysteine', 'HY-19548', 'DB-256049', 'CS-0015644', 'SR-01000946213', '(R)-2-Amino-3-((2-boronoethyl)thio)propanoicacid', 'SR-01000946213-1', '(2R)-2-amino-3-{[2-boronoethyl]thio}propanoic acid', '(2S)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid', 'Q27088670', '(2R)-2-amino-3-{[2-boronoethyl]sulfanyl}propanoic acid', '(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]thio}propanoic acid', '(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]sulfanyl}propanoic acid', '222638-67-7', 'BEC (hydrochloride)', 'BEC HCl', 'S-(2-BORONOETHYL)-L-CYSTEINE HYDROCHLORIDE', 'S-(2-Boronoethyl)-l-cysteine, HCl', '(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride', 'BEChydrochloride', '(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid hydrochloride', 'AMY16643', 'BCP25043', 'EX-A1737', 'S-(2-Boronoethyl)-L-cysteine HCl', 'XIA63867', 'HY-19548A', 'AKOS030632996', 'CS-5831', 'AC-29891', 'A900880', '(R)-2-Amino-3-(2-boronoethylthio)propanoic acid hydrochloride', '(R)-2-Amino-3-((2-boronoethyl)thio)propanoic acid hydrochloride', '(2R)-2-amino-3-{[2-(dihydroxyboranyl)ethyl]sulfanyl}propanoic acid hydrochloride', 'S-(2-boronoethyl)-L-cysteine', 'BEC (hydrochloride)', '222638-67-7']	193.058009	-1.3957	positive	mcebio	pluskal_mce_1D2_G10_id
BDBMLMBYCXNVMC-UHFFFAOYSA-N	BDBMLMBYCXNVMC	CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3c(c4ccccc4cc3)C2(C)C)N(CCCCS(=O)(=O)O)c2c1c1ccccc1cc2	CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2	3599-32-4	['3599-32-4', 'Cardiogreen', 'indocyanine green', 'Cardio-Green', 'DTXSID2023145', 'Foxgreen;IC Green;Indocyanine green', 'MFCD00013078', 'GTPL4844', 'MOLI001001', 'SY075170', 'DB-048906', 'FT-0603640', 'C74855', 'F9995-0163', 'sodium 4-(2-((1E,3E,5E,7E)-7-(1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trienyl)-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate', 'sodium 4-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate', 'Foxgreen; IC Green; Indocyanine green', '3599-32-4', 'Cardiogreen', '3599-32-4']	752.295379	6.985420000000008	positive	mcebio	pluskal_mce_1D2_G10_id
PIDANAQULIKBQS-RNUIGHNZSA-N	PIDANAQULIKBQS	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO	meprednisone	['meprednisone', '1247-42-3', 'Betanisona', 'Bitanisone', 'Betapar', 'Meprednisona', 'Meprednisonum', 'Lepicortin-beta', 'Deltisona B', 'Deltacortene beta', 'Sch 4358', 'Betapar(Meprednisone)', '16beta-Methylprednisone', '16-beta-Metilprednisone', '16-beta-Methylprednisone', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16beta)-', 'NSC 527579', 'DTXSID8023260', 'UNII-67U96J8P35', 'SCH-4358', 'EINECS 214-996-1', '67U96J8P35', 'Meprednisonum [INN-Latin]', 'NSC-527579', 'Meprednisona [INN-Spanish]', 'DTXCID503260', 'Meprednisone [USAN:USP:INN]', '17,21-Dihydroxy-16beta-methylpregna-1,4-diene-3,11,20-trione', 'Meprednisonum (INN-Latin)', 'Meprednisona (INN-Spanish)', 'MEPREDNISONE (MART.)', 'MEPREDNISONE [MART.]', '(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(6H)-dione', 'MEPREDNISONE (USP-RS)', 'MEPREDNISONE [USP-RS]', 'Meprednisone (USAN:USP:INN)', 'MEPREDNISONE (USP IMPURITY)', 'MEPREDNISONE [USP IMPURITY]', '(1R,2S,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione', '16-methylprednisone', 'CAS-1247-42-3', 'NSC527579', 'NCGC00182851-01', 'Betapar (Meprednisone)', 'Meprednisone (USP/INN)', 'MEPREDNISONE [MI]', 'MEPREDNISONE [INN]', 'MEPREDNISONE [USAN]', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16b)-', 'SCHEMBL9512', 'MEPREDNISONE [WHO-DD]', 'CHEMBL1201148', 'H02AB15', 'CHEBI:135573', 'PIDANAQULIKBQS-RNUIGHNZSA-N', 'MEPREDNISONE [ORANGE BOOK]', 'HY-B0243', 'Tox21_113612', 's1689', 'AKOS025149904', 'Tox21_113612_1', 'CCG-268328', 'DB09383', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16.beta.)-', 'NCGC00182851-02', '(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione', 'AS-72185', 'NS00068036', 'D06673', 'EN300-120646', 'AB01274711-01', 'AB01274711_02', 'A805287', 'SR-01000945264', 'J-005162', 'Q6817833', 'SR-01000945264-1', 'Z1530532760', '(16beta)-17,21-dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione', '(8S,9S,10R,13S,14S,16S,17R)-10,13,16-trimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione', '(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione', '1,4-Pregnadien-16-beta-methyl-17,21-diol-3,11,20-trione', 'meprednisone', 'Meprednisone', '1247-42-3']	372.193674	2.0118000000000005	both	mcebio	pluskal_mce_1D2_G10_id
LOVMMUBRQUFEAH-UIEAZXIASA-N	LOVMMUBRQUFEAH	O=C(CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1)OCCCCO[N+](=O)[O-]	O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]	Latanoprostene BUNOD	['Latanoprostene BUNOD', '860005-21-6', 'Vyzulta', 'PF-3187207', 'NCX 116', 'BOL-303259-X', 'NCX-116', 'Vesneo', 'UNII-I6393O0922', 'NCX116', '4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', 'I6393O0922', '4-(Nitrooxy)butyl (5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoate', 'Latanoprostene BUNOD [INN]', 'Latanoprostene BUNOD [USAN:INN]', 'latanoprosteno bunod', '4-(nitrooxy)butyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', '4-(Nitrooxy)butyl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate', 'Vyzulta (TN)', 'latanoprostenum bunodum', 'GTPL9635', 'CHEMBL2364612', 'SCHEMBL12119560', 'LATANOPROSTENE BUNOD [MI]', 'CHEBI:177703', 'Latanoprostene bunod (USAN/INN)', 'DTXSID101027765', 'LATANOPROSTENE BUNOD [USAN]', 'BCP29385', 'LATANOPROSTENE BUNOD [WHO-DD]', 'AKOS040741941', 'DB11660', 'HY-19518', 'LATANOPROSTENE BUNOD [ORANGE BOOK]', 'MS-29434', 'CS-0015617', 'NS00073072', 'D10441', 'G15922', 'EN300-22279970', 'Q27280492', 'LBN', 'LBNNCX116', 'NCX116; LBN', 'Latanoprostene BUNOD', 'Latanoprostene bunod', '860005-21-6']	507.283217	3.7117900000000015	both	mcebio	pluskal_mce_1D2_G10_id
VHBJNUOZEQTSNN-QHCPKHFHSA-N	VHBJNUOZEQTSNN	CC(=O)c1nc(-c2ccc(CC(CNC(=O)CN(C)C)NC(=O)c3cc(Cl)c(OC(C)C)cc3)cc2)cn1C	CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3cc(Cl)c(OC(C)C)cc3)cc2)cn1C	PF-2771	['PF-2771', '2070009-55-9', 'N-[(2S)-1-[4-(2-Acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide', 'EX-A1616', 'NSC791648', 'PF2771', 'AKOS032944940', 'CS-5372', 'NSC-791648', 'HY-19530', 'MS-30112', 'F85342', 'PF-2771', 'PF-2771', '2070009-55-9']	553.245582	2.7426400000000006	both	mcebio	pluskal_mce_1D2_G10_id
VVJKKKDJADMKNM-UHFFFAOYSA-O	VVJKKKDJADMKNM	CCN(Cc1cc(S(=O)(=O)O)ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2c(S(=O)(=O)O)cc(O)cc2)cc1	CCN(Cc1cc(S(=O)(=O)O)ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2c(S(=O)(=O)O)cc(O)cc2)cc1	NSC-379443	['NSC-379443', 'NSC379443', 'SCHEMBL3699532', 'CHEBI:88293', 'DTXSID20859719', 'NCGC00187585-01', '(1E,4E)-N-Ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium', 'N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium', 'LS-4750', '4-Hydroxy-2-sulfonatophenylbis[4-[ethyl(3-sulfonatobenzyl)amino]phenyl]methylium', '4-[Ethyl(3-sulfobenzyl)amino]phenyl(4-hydroxy-2-sulfophenyl)[4-[ethyl(3-sulfobenzyl)amino]phenyl]methylium', '2353-45-9', 'Fast Green free acid', 'Fast Green FCF', '7G5QXS453J', '25738-40-3', 'UNII-7G5QXS453J', 'J247.014D', '2-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(4-hydroxy-2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt', 'N-Ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(4-hydroxy-2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfonatobenzenemethanaminium', '3-[[N-Ethyl-4-[[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(4-hydroxy-2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate', 'FD&C Green No. 3 parent', 'DTXSID6044301', 'Q27268234', 'Food green 3', 'FD&C Green No. 3', 'Solid Green FCF', 'Food Green No. 3', 'FD & C Green no. 3', 'C.I. 42053', '9J3VQ0Y6BV', 'disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate', 'DTXSID3020673', 'CHEBI:82468', '5-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxybenzenesulfonate', 'Fast Green FCF 100 microg/mL in Acetonitrile/Water', '1724 Green', 'Zelen Stala FCF [Czech]', 'CCRIS 1867', 'Zelen potravinarska 3 [Czech]', 'EINECS 219-091-5', 'MFCD00013053', 'UNII-3P3ONR6O1S', 'UNII-9J3VQ0Y6BV', 'NSC 379443', 'CI 42053', 'fast-green', 'FastGreenFCF', 'HSDB 7973', 'Japan Green 3', 'FD&C Green #3', 'Benzenemethanaminium,N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt,disodium salt', 'FAST GREEN [FCC]', '3P3ONR6O1S', 'SCHEMBL67371', 'FAST GREEN FCF [MI]', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(4-hydroxy-2-sulfophenyl)methylene)-2,5-C', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(4-hydroxy-2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, hydroxide, inner salt, disodium salt', 'DTXCID90673', 'SCHEMBL126069', 'CHEMBL3188843', 'AMY22359', 'C1 Food Green 3, Cl 42053', 'Fast Green FCF, analytical standard', 'Tox21_302086', 'Fast Green FCF, Dye content >=85 %', 'NCGC00255331-01', 'Ammonium, ethyl(4-(alpha-(p-(ethyl(m-sulfobenzyl)amino)phenyl)-4-hydroxy-3-sulfobenzylidene)-2,5-cyclohexadien-1-ylidene)(m-sulfobenzyl)-, hydroxide, inner salt, disodium salt', 'AS-83516', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(4-hyd- roxy-2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulf- o-, hydroxide, inner salt, disodium salt', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(4-hydroxy-2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, disodium salt', 'Dihydrogen (ethyl)(4-(4-(ethyl(3-sulphonatobenzyl)amino)(4-hydroxy-2-sulphonatobenzhydrylidene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, disodium salt', 'disodium 2-{(Z)-(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[(4Z)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzenesulfonate', 'Ethyl (4-(alpha-(p-(ethyl(m-sulfobenzyl)amino)phenyl)-4-hydroxy-3-sulfobenzylidene)-2,5-cyclohexadien-1-ylidene)(m-sulfobenzyl)ammonium hydroxide inner salt disodium salt', 'N-Ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(4-hyd- roxy-2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulf- obenzenemethanaminium hydroxide, inner salt, disodium salt', 'CAS-2353-45-9', 'F0099', 'F0146', 'F0718', 'FT-0626390', 'D90631', 'Q898299', 'Fast Green FCF, certified by the Biological Stain Commission', 'Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(4-hydroxy-2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, sodium salt (1:2)', 'disodium 2-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzene-1-sulfonate', 'disodium 2-{(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate', 'Sodium 2-((4-(ethyl(3-sulfonatobenzyl)amino)phenyl)(4-(ethyl(3-sulfonatobenzyl)iminio)cyclohexa-2,5-dien-1-ylidene)methyl)-5-hydroxybenzenesulfonate', 'sodium 2-((E)-(4-(ethyl(3-sulfonatobenzyl)amino)phenyl)((E)-4-(ethyl(3-sulfonatobenzyl)iminio)cyclohexa-2,5-dienylidene)methyl)-5-hydroxybenzenesulfonate', 'FD&C Green No. 3; Food green 3; C.I. 42053', 'NSC-379443', 'Fast Green FCF', '2353-45-9']	765.160485	4.374410000000004	positive	mcebio	pluskal_mce_1D2_G10_id
YQUVCSBJEUQKSH-UHFFFAOYSA-N	YQUVCSBJEUQKSH	O=C(O)c1cc(O)c(O)cc1	O=C(O)c1cc(O)c(O)cc1	3,4-DIHYDROXYBENZOIC ACID	['3,4-DIHYDROXYBENZOIC ACID', 'protocatechuic acid', '99-50-3', 'Protocatehuic acid', '4-Carboxy-1,2-dihydroxybenzene', '4,5-Dihydroxybenzoic acid', 'Benzoic acid, 3,4-dihydroxy-', 'protocatechuate', '3,4-dihydroxybenzoate', 'CCRIS 6291', 'protocatechuicacid', 'EINECS 202-760-0', 'UNII-36R5QJ8L4B', 'MFCD00002509', 'NSC 16631', 'BRN 1448841', '36R5QJ8L4B', 'DTXSID4021212', 'CHEBI:36062', 'PROTOCATECHOIC ACID', 'NSC-16631', 'Catechol-4-carboxylic Acid', 'CHEMBL37537', 'MLS000737807', 'DTXCID601212', 'FEMA NO. 4430', 'PROTOCATECHUIC ACID (PCA)', 'DIHYDROXYBENZOIC ACID, 3,4-', '1ykp', 'DROXIDOPA METABOLITE (PROTOCATECHOIC ACID)', '3, 4-Dihydroxybenzoic acid', '3,4-Dihydroxy Benzoic Acid', 'NSC16631', 'DB03946', 'SMR000528167', 'C00230', 'D-3487', 'Hypogallic acid', 'b-Resorcylate', 'beta-Resorcylate', 'ProtocatechicAcid', 'b-resorcylic acid', '4fht', 'Protacatechuic Acid', 'ZINCSELENITE', 'Carbohydroquinonic acid', 'cid_72', 'Protocatechuic Acid,(S)', 'Protocatechuic acid (M1)', 'bmse000328', '3,4-dihydroxy-benzoic acid', '3,4-dihydroxybenzoic acid (protocatechuic acid)', 'SCHEMBL39435', '3,4-Dihydroxybenzoate, VIII', 'Pyrocatechol-4-carboxylic Acid', 'PROTOCATECHUIC ACID [MI]', 'HMS2270A17', 'KUC104409N', 'HY-N0294', 'Tox21_200167', 'BBL012232', 'BDBM50100861', 's3975', 'STL163570', 'AKOS000119632', 'AC-9617', 'CCG-207950', 'CS-6092', 'KSC-10-128', 'CAS-99-50-3', 'NCGC00246757-01', 'NCGC00246757-02', 'NCGC00257721-01', '3,4-DIHYDROXYBENZOIC ACID [INCI]', 'AS-10808', 'SY014104', 'DB-021903', 'AM20060767', 'NS00014667', '3,4-Dihydroxybenzoic acid, >=97.0% (T)', 'EN300-21544', '3,4-Dihydroxybenzoic acid, analytical standard', 'F11285', '3,4-dihydroxybenzoate;3,4-Dihydroxybenzoic acid', 'A846038', 'AE-562/40524392', 'Q418599', '976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F', 'Z104501142', '3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%', 'PROTOCATECHOIC ACID (CONSTITUENT OF MARITIME PINE)', 'Protocatechuic acid, primary pharmaceutical reference standard', 'PROTOCATECHOIC ACID (CONSTITUENT OF MARITIME PINE) [DSC]', 'Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11', '1225528-47-1', '3,4-Dihydroxybenzoicacid', 'ACT07872', 'FT-0600028', '3,4-DIHYDROXYBENZOIC ACID', 'Protocatechuic acid', '99-50-3']	154.026609	-0.18353	negative	mcebio	pluskal_mce_1D2_G10_id
VBRNLOQCBCPPHL-UHFFFAOYSA-N	VBRNLOQCBCPPHL	Cc1cc(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c(O)cc1	Cc1cc(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c(O)cc1	CALMAGITE	['CALMAGITE', '3147-14-6', '1-(1-Hydroxy-4-methyl-2-phenylazo)-2-naphthol-4-sulfonic acid', '0A3KVV9HZC', 'Calmagite, Indicator Grade', 'CHEMBL122867', '1-Naphthalenesulfonic acid, 3-hydroxy-4-[(2-hydroxy-5-methylphenyl)azo]-', 'MFCD00011656', '(4Z)-4-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid', 'NSC-299391', '3-Hydroxy-4-(6-hydroxy-m-tolylazo)naphthalene-1-sulphonic acid', '1-Naphthalenesulfonic acid,3-hydroxy-4-[(2-hydroxy-5-methylphenyl)azo]-', '3-Hydroxy-4-(2-hydroxy-5-methylphenylazo)naphthalene-1-sulfonic acid', '3-Hydroxy-4-((6-hydroxy-m-tolyl)azo)-1-naphthalenesulfonic acid', '1-Naphthalenesulfonic acid, 3-hydroxy-4-[(6-hydroxy-m-tolyl)azo]-', '1-Naphthalenesulfonic acid, 3-hydroxy-4-((2-hydroxy-5-methylphenyl)azo)-', '3-hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid', '(E)-3-hydroxy-4-((2-hydroxy-5-methylphenyl)diazenyl)naphthalene-1-sulfonic acid', 'UNII-0A3KVV9HZC', '1-Naphthalenesulfonic acid, 3-hydroxy-4-((6-hydroxy-m-tolyl)azo)-', 'EINECS 221-563-0', 'NSC 299391', 'CALMAGITE [MI]', 'SCHEMBL263650', 'CHEMBL1980402', 'DTXSID8062866', 'AMY22381', 'HY-D0801', 'BDBM50105944', 'NSC299391', 'AKOS015903174', 'AKOS040744037', 'CS-8214', 'MS-25627', 'NCI60_002511', 'PD078506', 'PD078507', 'NS00046700', 'T70756', 'CALMAGITE [METAL INDICATOR FOR CA, MG ETC.]', 'Q4353551', 'W-202292', '3-HYDROXY-4-((2-HYDROXY-5-METHYLPHENYL)AZO)-1-NAPHTHALENESULFONI', '3-Hydroxy-4-(2-hydroxy-5-methyl-phenylazo)-naphthalene-1-sulfonic acid', '1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-(2-hydroxy-5-methylphenyl)diazenyl)-', '3-HYDROXY-4-((2-HYDROXY-5-METHYLPHENYL)AZO)-1-NAPHTHALENESULFONIC ACID', '3-HYDROXY-4-(2-(2-HYDROXY-5-METHYLPHENYL)DIAZENYL)-1-NAPHTHALENESULFONIC ACID', '4-[2-(2-hydroxy-5-methylphenyl)hydrazin-1-ylidene]-3-oxonaphthalene-1-sulfonic acid', 'CALMAGITE INDICATOR', 'CALMAGITE INDICATOR GRADE', 'FT-0623426', 'CALMAGITE', 'Calmagite', '3147-14-6']	358.062343	1.94434	negative	mcebio	pluskal_mce_1D2_G10_id
PWEMRMLJCWKESY-ULQDDVLXSA-N	PWEMRMLJCWKESY	COc1c(NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)ccc([N+](=O)[O-])c1	COc1c(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)ccc([N+](=O)[O-])c1	pGlu-Pro-Arg-MNA	['pGlu-Pro-Arg-MNA', '(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(2-methoxy-4-nitroanilino)-1-oxopentan-2-yl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide', 'HY-P0022', 'CS-4231', '2070009-26-4', 'pGlu-Pro-Arg-MNA (monoacetate)', 'HY-P0022A', 'CS-4605', 'MS-30542', 'F85227', 'pGlu-Pro-Arg-MNA', 'pGlu-Pro-Arg-MNA (monoacetate)', '2070009-26-4']	532.239395	-1.8737299999999928	both	mcebio	pluskal_mce_1D2_G11_id
UQRBFXIUUDJHSN-ONEGZZNKSA-N	UQRBFXIUUDJHSN	COc1cc(OC)cc(C=Cc2cc(O)c(O)cc2)c1	COc1cc(OC)cc(/C=C/c2cc(O)c(O)cc2)c1	475231-21-1	"['475231-21-1', '(E)-4-(3,5-Dimethoxystyryl)benzene-1,2-diol', ""3'-Hydroxypterostilbene"", 'CHEMBL332610', '4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol', '4-[(1E)-2-(3,5-Dimethoxyphenyl)vinyl]benzene-1,2-diol', '4-((e)-2-(3,5-dimethoxyphenyl)ethenyl)benzene-1,2-diol', '3?-Hydroxypterostilbene', 'SCHEMBL13222741', 'SCHEMBL17534875', 'AMY22524', 'HY-N6002', 'BDBM50516943', 's3940', 'AKOS015915121', 'CCG-267181', 'AC-24219', 'MS-23857', 'PD088419', 'CS-0032048', 'C15837', '(E)?-?4-?(3,?5-?Dimethoxystyryl)?benzene-?1,?2-?diol', 'trans-4-[2-(3,5-dimethoxyphenyl)ethenyl]-1,2-benzenediol', ""3'-HPT"", ""3,5-Dimethoxystilbene-3',4'-diol"", ""(E)-3',5'-Dimethoxystilbene-3,4-diol"", '475231-21-1', ""3'-Hydroxypterostilbene"", '475231-21-1']"	272.104859	1.32634	negative	mcebio	pluskal_mce_1D2_G11_id
YREYLAVBNPACJM-UHFFFAOYSA-N	YREYLAVBNPACJM	CC(C)(C)NCC(O)c1ccccc1Cl	CC(C)(C)NCC(O)c1ccccc1Cl	tulobuterol	['tulobuterol', '41570-61-0', '2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol', 'Atenos', 'C-78 (free base)', '2-Chloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol', '591I9SU0F7', 'Chlibamol', 'Bremax', 'NSC-758643', 'Hokunalin (TN)', '2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol', '(+/-)-Tulobuterol', 'Tulobuterolum', '2-Chloro-alpha-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol', 'Tulobuterolum [INN-Latin]', '1-(2-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol', '1246820-75-6', '.alpha.-[(tert-Butylamino)methyl]-o-chlorobenzyl alcohol', 'Tulobuterol [INN:BAN:JAN]', 'UNII-591I9SU0F7', '.ALPHA.-((TERT-BUTYLAMINO)METHYL)-O-CHLOROBENZYL ALCOHOL', '2-tert-Butylamino-1-(2-chlorphenyl)ethanol', 'Atenos (TN)', 'HN 078', 'alpha-((tert-Butylamino)methyl)-o-chlorobenzyl alcohol', 'Spectrum_001648', 'TULOBUTEROL [MI]', 'Spectrum2_001616', 'Spectrum3_001900', 'Spectrum4_000206', 'Spectrum5_001285', 'TULOBUTEROL [INN]', 'TULOBUTEROL [JAN]', 'Tulobuterol (JP17/INN)', 'Lopac0_001149', 'BSPBio_003440', 'KBioGR_000811', 'KBioSS_002128', 'TULOBUTEROL [WHO-DD]', 'DivK1c_000712', 'SCHEMBL122692', 'SPBio_001651', 'CHEMBL1159717', 'DTXSID7048457', 'CHEBI:93856', 'KBio1_000712', 'KBio2_002128', 'KBio2_004696', 'KBio2_007264', 'KBio3_002943', 'NINDS_000712', 'HMS2090E11', 'HMS3715J21', 'AMY11155', 'HY-B1810', 'BDBM50421717', 'AKOS010122688', 'CCG-205223', 'DB12248', 'NSC 758643', 'SDCCGSBI-0051116.P004', 'IDI1_000712', 'NCGC00016034-02', 'NCGC00016034-03', 'NCGC00016034-09', 'NCGC00162354-01', 'AS-10998', 'CID 49849891', 'SBI-0051116.P003', 'Tulobuterol 1000 microg/mL in Acetonitrile', 'CS-0013856', 'NS00002191', 'VU0244437-2', 'D02151', 'EN300-718088', 'F17342', 'AB00053692-02', 'AB00053692_03', '2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol #', 'L013403', 'Q909353', 'Q-201905', 'SR-01000076165-4', 'BRD-A37441042-003-02-2', '2-Chloro-.alpha.-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol', 'MFCD00867022', 'DB-050772', '(RS)-2-Tert-Butylamino-1 -Phenil Ethanol monohydrochloride; o-Chloro-?-[(tert-butylamino)methyl]benzyl Alcohol Hydrochloride; (+/-)-Tulobuterol Hydrochloride', '56776-01-3', 'Tulobuterol (hydrochloride)', 'Tulobuterol hydrochloride', 'Hokunalin', '2-(tert-butylamino)-1-(2-chlorophenyl)ethanol hydrochloride', 'Tulobuterol HCl', 'Berachin', 'Lobuterol', 'Tulobuterol, HCl', 'C-78', '2-tert-Butylamino-1-(2-chlorophenyl)ethanol hydrochloride', 'Tulobuterol hydrochloride [JAN]', 'Tulobuterol-d9 Hydrochloride', 'DTXSID3045805', 'CHEBI:32272', 'VNC12181T0', 'NCGC00094412-02', '2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride', 'DTXCID1025805', 'Brelomax sirup', 'CAS-56776-01-3', 'Chlobamol hydrochloride', 'Tulobuterolhydrochloride', 'SR-01000076165', 'Brelomax', 'Respacal', 'UNII-VNC12181T0', 'Respacal (TN)', 'MFCD00214398', 'C 78', 'SCHEMBL123786', 'SPECTRUM1503954', 'Tulobuterol Hydrochloride,(S)', 'CHEMBL1256478', '1-(o-Chlorophenyl)-2-tert-butylamino ethanol hydrochloride', 'Tulobuterol hydrochloride (JP17)', 'HMS1922O06', 'Pharmakon1600-01503954', 'alpha-(tert-Butylamino)methyl-2-chlorobenzyl alcohol hydrochloride', 'BCP04486', 'Tox21_111277', 'Tox21_501149', 'alpha-((tert-Butylamino)methyl)-o-chlorobenzyl alcohol hydrochloride', 'CCG-39067', 'HN-078', 'NSC758643', 'o-Chloro-alpha-((tert-butylamino)methyl)benzylalcohol hydrochloride', 's6407', 'TULOBUTEROL HYDROCHLORIDE [MI]', 'AKOS015894947', 'Benzyl alcohol, alpha-((tert-butylamino)methyl)-o-chloro-, hydrochloride', 'Tox21_111277_1', 'AB04864', 'CS-W012449', 'HY-W011733', 'KS-5185', 'LP01149', 'Benzenemethanol, 2-chloro-alpha-(((1,1-dimethylethyl)amino)methyl)-, hydrochloride', 'NCGC00016034-05', 'NCGC00094412-01', 'NCGC00094412-03', 'NCGC00094412-04', 'NCGC00261834-01', 'TULOBUTEROL HYDROCHLORIDE [MART.]', 'BT164497', 'TULOBUTEROL HYDROCHLORIDE [WHO-DD]', 'EU-0101149', 'FT-0630693', 'T2954', 'D01362', 'F17341', 'T 6050', 'SR-01000076165-1', 'SR-01000076165-5', 'Q27114844', 'Tulobuterol hydrochloride, VETRANAL(TM), analytical standard', '.ALPHA.-((TERT-BUTYLAMINO)METHYL)-O-CHLOROBENZYL ALCOHOL HYDROCHLORIDE', 'BENZYL ALCOHOL, alpha-(tert-BUTYLAMINO)METHYL-2-CHLORO-, HYDROCHLORIDE', 'tulobuterol', 'Tulobuterol (hydrochloride)', '56776-01-3']	227.107692	2.7067900000000007	positive	mcebio	pluskal_mce_1D2_G11_id
MHJBZVSGOZTKRH-IZHYLOQSSA-N	MHJBZVSGOZTKRH	CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1	CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1	Endoxifen	['Endoxifen', '112093-28-4', 'Z-Endoxifen', '4-Hydroxy-N-desmethyltamoxifen', 'Endoxifen Z-Isomer', 'N-Desmethyl-4-hydroxytamoxifen', '(Z)-Endoxifen', '110025-28-0', '4OHNDtam', '(E/Z)-Endoxifen', 'NSC-749798', '4-Hydroxy-N-desmethyl-tamoxifen', 'CHEBI:80555', '(Z)-4-Hydroxy-N-desmethyl Tamoxifen (contains up to 10% E isomer)', '46AF8680RC', '4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol', 'Endoxifen (Z-isomer)', '4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol', 'UNII-46AF8680RC', '4-hydroxy-N-desmethyl tamoxifen', '4-hydroxy-N-desmethyltamoxifen, (Z)-isomer', 'MFCD09840374', '(Z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol', '4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol', 'EndoxifenZ-Isomer', 'phenol, 4-((1Z)-1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenyl-1-buten-1-yl)-', 'Endoxifen(E/Z=1:1)', 'ENDOXIFEN [WHO-DD]', 'CHEMBL1093458', 'SCHEMBL10107920', 'GTPL10203', 'DTXSID80149880', 'EX-A645', 'MHJBZVSGOZTKRH-IZHYLOQSSA-N', 'Phenol, 4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-', 'BCP15866', 'EX-A1970', '4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol', 'BDBM50435003', 'HY-18719E', 'NSC746494', 'NSC749798', 'NSC777380', 'AKOS030526256', 'NSC 749798', 'NSC-746494', 'NSC-777380', 'NCGC00386714-01', 'AC-36810', 'BE172975', 'BS-42369', 'CS-0028594', 'NS00093647', 'EN300-822190', 'A894656', 'J-002363', 'W-200834', 'Q27149598', 'N-Desmethyl-4-hydroxy tamoxifen(approx. 1:1 e/z mixture)', '(Z)-4-Hydroxy-N-desmethyl tamoxifen(contains up to 10% e isomer)', '(E/Z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol', '(Z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol', '4-[(~{Z})-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol', '(E/Z)-4-[1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-phenol', 'Phenol, 4-(1-(4-(2-(methylamino)ethoxy]phenyl)-2-phenyl-1-butenyl)-, (Z)-', ';4-[(1Z)-1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol; 4-Hydroxy-N-desmethyltamoxifen; N-Desmethyl-4-hydroxytamoxifen;(E/Z)-4-[1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-phenol', '(Z)-4-Hydroxy-N-Desmethyl Tamoxifen (Endoxifen)', 'N-Methyl-2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenoxy]ethanamine', '1197194-41-4', 'Endoxifen (hydrochloride)', 'Endoxifen hydrochloride', 'Endoxifen HCl', 'Z-Endoxifen hydrochloride', '1032008-74-4', 'Endoxifen Z-Isomer Hydrochloride', '308PA1L567', '4-(1-(4-(2-(Methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol hydrochloride', '4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride', '(Z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol hydrochloride', 'UNII-308PA1L567', 'Endoxifen Z-Isomer HCl', 'DTXSID10145698', 'BCP24689', 'XXB19441', 'HY-18719B', 'NSC750393', 's7839', 'CCG-264674', 'CS-5915', 'NSC 750393', 'NSC-750393', 'AC-35843', 'MS-27059', '4-Hydroxy-N-desmethyl-tamoxifen, hydrochloride', 'F85295', 'A921819', 'Q27255933', '(Z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol hydrochloride', '4-(1-(4-(2-(Methylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol hydrochloride', 'PHENOL, 4-((1Z)-1-(4-(2-(METHYLAMINO)ETHOXY)PHENYL)-2-PHENYL-1-BUTEN-1-YL)-, HYDROCHLORIDE (1:1)', 'Endoxifen', 'Endoxifen (hydrochloride)', '1197194-41-4']	373.204179	4.270550000000003	positive	mcebio	pluskal_mce_1D2_G11_id
PPSNFPASKFYPMN-SECBINFHSA-N	PPSNFPASKFYPMN	Cc1nsc(-c2nnc3C(C)N(C(=O)c4ccc(F)cc4)CCn23)n1	Cc1nsc(-c2nnc3[C@@H](C)N(C(=O)c4ccc(F)cc4)CCn23)n1	Fezolinetant	['Fezolinetant', '1629229-37-3', 'ESN364', 'ESN-364', 'VEOZAH', 'fezolinetantum', '83VNE45KXX', 'Fezolinetant [USAN]', 'A2693', 'AS3472693-00', 'UNII-83VNE45KXX', 'ES-256364', '(R)-(4-fluorophenyl)(8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone', 'CHEMBL3608680', 'A-2693', 'AS-3472693-00', '(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone', 'Methanone, ((8R)-5,6-dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)(4-fluorophenyl)-', 'compound 3 (PMID:26191358)', 'compound 3 [PMID:26191358]', '(4-FLUOROPHENYL)((8R)-5,6-DIHYDRO-8-METHYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)-(1,2,4)TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)METHANONE', 'Vezoa', 'Fezolinetant?', 'FEZOLINETANT [INN]', 'FEZOLINETANT [WHO-DD]', 'SCHEMBL16114810', 'GTPL10422', 'ESN 364', 'CHEBI:229236', 'DTXSID601103615', 'EX-A6226', '?ESN-364?', 'BDBM50112244', 'WHO 10205', 'AKOS040741724', 'CS-7952', 'AC-36697', 'HY-19632', 'MS-25636', 'D87169', 'Q27269455', '((8R)-5,6-DIHYDRO-8-METHYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)(4-FLUOROPHENYL)METHANONE', '(4-FLUOROPHENYL)((8R)-8-METHYL-3-(3-METHYL-1,2,4- THIADIAZOL-5-YL)-5,6-DIHYDRO-1,2,4-TRIAZOLO(4,3-A)PYRAZIN- 7(8H)-YL)METHANONE', '(4-FLUOROPHENYL)((8R)-8-METHYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)-5,6-DIHYDRO-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)METHANONE', '(4-fluorophenyl)[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone', 'ESN-364ESN-364', 'Fezolinetant', 'Fezolinetant', '1629229-37-3']	358.101208	1.91697	positive	mcebio	pluskal_mce_1D2_G11_id
BHTRKEVKTKCXOH-LBSADWJPSA-N	BHTRKEVKTKCXOH	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Tauroursodeoxycholic acid	['Tauroursodeoxycholic acid', '14605-22-2', 'Tauroursodeoxycholate', 'TUDCA', 'Ursodeoxycholyltaurine', 'Taurursodiol', 'Taurolite', 'ursodoxicoltaurine', 'UR 906', 'Tauroursodesoxycholic acid', 'Ursodeoxy cholic acid', 'Taurursodiol [USAN]', '60EUX8MN5X', 'CHEMBL272427', 'CHEBI:80774', 'Ur-906', 'Taurursodiol (USAN)', 'ursodoxicoltaurine (INN)', 'URSODOXICOLTAURINE [INN]', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine', '3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid', '2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-Dihydroxy-24-Oxocholan-24-Yl]amino}ethanesulfonic Acid', 'TUDCA;UR 906;Taurolite', 'UNII-60EUX8MN5X', 'ST 24:1;O3;T', 'Ethanesulfonic acid,2-[[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine', 'TUDA', 'MFCD00065451', 'N-ursodeoxycholoyltaurine', 'Tauroursodeoxycholic Acid, Sodium Salt', 'SCHEMBL40764', 'GTPL4746', 'Tauroursodeoxycholic acid;TUDCA', 'DTXSID80932754', 'EX-A730', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid', 'HMS3885C19', 'URSODOXICOLTAURINE [WHO-DD]', 'Taurine, N-(3-alpha,7-beta-dihydroxy-5-beta-cholan-24-oyl)-,', 'BDBM50236230', 'LMST05040015', 's3654', 'Sodium tauroursodeoxycholate, >=95%', 'WHO 11388', 'AKOS040746761', 'CCG-269687', 'DB08834', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid', '2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid', 'AC-34539', 'HY-19696', 'CS-0016289', 'NS00069560', 'T1567', '3alpha,7beta-dihydroxy-5beta-cholanoyltaurine', 'D11836', 'Relyvrio (sodium phenylbutyrate + taurursodiol)', 'A808445', 'Q7688907', 'Ursodeoxycholic acid-taurin/Tauroursodeoxycholic acid', '3,7-Dihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid', '3.ALPHA.,7.BETA.-DIHYDROXY-5.BETA.-CHOLANOYLTAURINE', '2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', '2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid', 'Ethanesulfonic acid, 2-(((3-alpha,5-beta,7-beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-', 'Sodium tauroursodeoxycholate', '35807-85-3', 'Tauroursodeoxycholate (Sodium)', 'Tauroursodeoxycholic acid sodium salt', 'Tauroursodeoxycholate Sodium', 'Sodium Tauroursodeoxycholate (TUDC)', 'Sodium tauroursodesoxycholate', 'Ursodeoxycholyltaurine sodium', 'Tauroursodeoxycholate sodium salt', '6X4JLR867N', 'Sodium taurochenodesoxycholate', 'Taurochenodeoxycholic acid sodium salt', 'TUDCA sodium', 'Tauroursodeoxycholic Acid Sodium Salt (90%)', 'P2SD3PHQ3Y', 'CHENYL TAURINE SODIUM', 'UNII-6X4JLR867N', 'TUDC', 'NSC 681055', 'UNII-P2SD3PHQ3Y', 'TauroursodeoxycholateSodium', 'TAURURSODIOL SODIUM', 'URSODOXICOLTAURINE SODIUM', 'SCHEMBL10695686', 'Tauroursodeoxycholic acidsodium salt', 'sodium;2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate', 'HY-19696A', 's7896', 'AKOS016005356', 'CCG-269868', 'CS-5351', '2-(((3alpha,5beta,7alpha)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid monosodium salt', 'Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, monosodium salt', 'Ethanesulfonic acid, 2-(((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, sodium salt (1:1)', 'URSODOXICOLTAURINE SODIUM [WHO-DD]', 'C74842', 'Q27265654', '3a,7ss-Dihydroxy-5ss-cholan-24-oic acid N-(2-sulfoethyl)amide', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.BETA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, MONOSODIUM SALT', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.BETA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, SODIUM SALT (1:1)', 'Sodium tauroursodeoxycholate; Tauroursodeoxycholic acid sodium salt', 'Tauroursodeoxycholic acid', 'Tauroursodeoxycholate (Sodium)', '35807-85-3']	499.296759	3.3973000000000013	both	mcebio	pluskal_mce_1D2_G11_id
FIHKWEQJEDRIFS-UHFFFAOYSA-N	FIHKWEQJEDRIFS	O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1	O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1	BRD73954	['BRD73954', '1440209-96-0', 'N1-hydroxy-N3-(2-phenylethyl)-1,3-benzenedicarboxamide', 'N1-hydroxy-N3-phenethylisophthalamide', 'BRD-73954', 'CHEMBL2381517', 'N1-hydroxy-N3-(2-phenylethyl)benzene-1,3-dicarboxamide', '3-N-hydroxy-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide', 'BRD 73954', 'SCHEMBL17549783', 'EX-A665', 'BCP12818', 'BDBM50434126', 'BRD73954?', 'MFCD26383435', 's7726', 'AKOS016340413', 'n1-hydroxy-n3-phenethyl isophthalamide', 'CCG-267305', 'CS-4973', 'HH-0046', 'NCGC00408830-04', 'AC-35194', 'HY-18700', 'BRD73954, >=98% (HPLC)', 'F17415', 'A884839', 'J-690177', 'BRD73954, 1-N-hydroxy-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide', 'N-(2-{[6-(2,6-Dichloro-3,5-dimethoxyphenyl)-2-quinazolinyl]amino}-3-methylphenyl)acrylamide', 'FT-0700202', 'BRD73954', 'BRD73954', '1440209-96-0']	284.116092	1.61397	both	mcebio	pluskal_mce_1D2_G11_id
IPWKIXLWTCNBKN-ZCFIWIBFSA-N	IPWKIXLWTCNBKN	Cc1ncc([N+](=O)[O-])n1CC(O)CCl	Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl	166734-83-4	['166734-83-4', 'levornidazole', 'Ornidazole (Levo-)', 'Ornidazole Levo-', '(S)-Ornidazole', 'Levo-ornidazole', '(-)-Tiberal', 'Ornidazole, (S)-', 'Ornidazole, (-)-', 'Levornidazole [WHO-DD]', 'H7CGZ9LP53', '(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol', 'UNII-H7CGZ9LP53', '(2S)-1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', '1H-Imidazole-1-ethanol, alpha-(chloromethyl)-2-methyl-5-nitro-, (alphaS)-', 'NCGC00016723-01', 'CAS-16773-42-5', 'CHEMBL1742294', 'SCHEMBL15158378', 'SCHEMBL18978150', 'AKOS040733927', 'CS-5057', 'NCGC00018275-01', 'NCGC00018275-03', 'HY-18715', 'MS-23217', 'F85284', 'EN300-20060397', '(s)-(-)-1-chloro-3-(-2-methyl-5nitroimidazole-1-yl) propan-2-ol', '(S)-1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', '1H-IMIDAZOLE-1-ETHANOL, .ALPHA.-(CHLOROMETHYL)-2-METHYL-5-NITRO-, (.ALPHA.S)-', '(S)-1-Chloro-3-(2-methyl-5-nitro-1H-imidazole-1-yl)-2-propanol', '(S)-Ornidazole; Levornidazole', '166734-83-4', 'Ornidazole (Levo-)', '166734-83-4']	219.041069	0.2641	both	mcebio	pluskal_mce_1D2_G11_id
NGQPRVWTFNBUHA-UHFFFAOYSA-N	NGQPRVWTFNBUHA	CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cnccc3)cc2)cc1	CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cnccc3)cc2)cc1	STF-31	['STF-31', '724741-75-7', 'STF 31', 'STF31', '4-({[(4-Tert-Butylphenyl)sulfonyl]amino}methyl)-N-(Pyridin-3-Yl)benzamide', '4-(((4-(tert-butyl)phenyl)sulfonamido)methyl)-N-(pyridin-3-yl)benzamide', 'CHEMBL3105156', '4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide', '4-[(4-tert-butylbenzenesulfonamido)methyl]-N-(pyridin-3-yl)benzamide', '4-((4-(tert-Butyl)phenylsulfonamido)methyl)-N-(pyridin-3-yl)benzamide', '4n9d', 'SCHEMBL12078275', 'DTXSID70359693', 'EX-A637', 'HMS3750G03', 'HMS3871F13', 'BCP16022', '4-((4-tert-butylphenylsulfonamido)methyl)-N-(pyridin-3-yl)benzamide', 'BDBM50447561', 'MFCD04153828', 's7931', 'AKOS024458185', 'CCG-268925', 'CS-5083', '4-[[[[4-(1,1-Dimethylethyl)phenyl]sulfonyl]amino]methyl]-N-3-pyridinylbenzamide', 'NCGC00379139-02', 'NCGC00379139-04', 'AC-30936', 'BS-18012', 'HY-18728', 'STF-31, >=98% (HPLC)', 'EN300-191931', 'Q27453012', 'Z31790687', '4-[[[[4-(1,1-Dimethylethyl)phenyl]s-ulfonyl]amino]methyl]-N-3-pyridinylbenzamide', '2HJ', 'FT-0700490', 'STF-31', 'STF-31', '724741-75-7']	423.161663	3.457150000000002	both	mcebio	pluskal_mce_1D2_G11_id
MNOOVRNGPIWJDI-UHFFFAOYSA-N	MNOOVRNGPIWJDI	Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c23)o1	Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c23)o1	PPQ-102	"['PPQ-102', '931706-15-9', 'PPQ 102', ""7,9-dimethyl-6-(5-methylfuran-2-yl)-11-phenyl-5,6-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione"", 'CHEMBL1087004', ""7,9-dimethyl-6-(5-methylfuran-2-yl)-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione"", '7,9-Dimethyl-6-(5-methyl-furan-2-yl)-11-phenyl-6,7-dihydro-5H-5,7,9,11a-tetraaza-benzo[a]fluorene-8,10-dione', 'CFTR Inhibitor IV', 'PPQ102', 'SCHEMBL11907613', 'MNOOVRNGPIWJDI-UHFFFAOYSA-N', 'HMS1856O19', 'BCP09625', 'EX-A2141', 'BDBM50324734', 'CCG-80832', 'MFCD14824240', 'AKOS001913944', 'AKOS022056355', 'NCGC00119851-01', '12,14-Dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione', 'AC-35946', 'AS-55951', 'DA-40404', 'HY-14179', 'S0198', 'D359-0041', '12,14-DIMETHYL-9-(5-METHYLFURAN-2-YL)-17-PHENYL-1,8,12,14-TETRAAZATETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-2(7),3,5,10,16-PENTAENE-13,15-DIONE', '12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-1,8,12,14-tetraazatetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-2,4,6,10,16-pentaene-13,15-dione', ""6,7-dihydro-7,9-dimethyl-6-(5-methyl-2-furanyl)-11-phenyl-pyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9)-dione"", ""7,9-dimethyl-6-(5-methyl-2-furyl)-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione"", 'FT-0701622', 'EC-000.2282', ""6,7-Dihydro-7,9-dimethyl-6-(5-methyl-2-furanyl)-11-phenylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9)-dione"", '7,9-Dimethyl-6-(5-methyl-furan-2-yl)-11-phenyl-6,7-dihydro-5H-5,7,9,11a-tetraaza-benzoa]fluorene-8,10-dione', 'CFTR Inhibitor', 'PPQ-102', 'PPQ-102', '931706-15-9']"	438.169191	4.367810000000003	positive	mcebio	pluskal_mce_1D2_G11_id
AULLUGALUBVBDD-UHFFFAOYSA-N	AULLUGALUBVBDD	COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1	COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1	UNC0321	['UNC0321', '1238673-32-9', 'UNC-0321', '7-(2-(2-(Dimethylamino)ethoxy)ethoxy)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine', 'UNC 0321', 'UNC0321(TFA salt)', 'CHEMBL1214066', '7-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine', '7-{2-[2-(dimethylamino)ethoxy]ethoxy}-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine', 'YSZC347', 'GTPL8389', 'SCHEMBL16512777', 'CHEBI:94307', 'DTXSID201025974', 'BCP12391', 'BCP24241', 'EX-A7316', 'BDBM50323813', 'AKOS030526346', 'SB19348', 'NCGC00187789-01', 'AC-35493', 'HY-10930', 'MS-29574', 'F85003', 'A927576', 'BRD-K74236984-001-01-4', 'Q27089085', 'UNC 0321;UNC-0321', 'A13200', 'UNC0321', 'UNC0321', '1238673-32-9']	515.358388	0.1289400000000071	positive	mcebio	pluskal_mce_1D2_G12_id
PNDKCRDVVKJPKG-WHERJAGFSA-N	PNDKCRDVVKJPKG	CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc([S+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1	CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1	Cenicriviroc	['Cenicriviroc', '497223-25-3', 'TBR-652', 'TAK-652', 'TBR652', 'TBR 652', '15C116UA4Y', '497223-25-3 (free base)', '(S,E)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-N-(4-(((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydrobenzo[b]azocine-5-carboxamide', '(-)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-n-(4-(((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide', 'CVC', 'TAK 652', 'TAK652', 'cenicrivirocum', 'Cenicriviroc [INN]', 'Cenicriviroc (USAN/INN)', 'Cenicriviroc [USAN:INN]', 'CENICRIVIROC [USAN]', 'CENICRIVIROC [WHO-DD]', 'UNII-15C116UA4Y', 'SCHEMBL3157748', 'SCHEMBL3157768', 'CHEMBL2110727', 'TBR-652TAK-652', 'CHEBI:149636', 'AMY12051', 'EX-A1608', 'TAK-652; TBR-652', 'BDBM50306033', 'BDBM50422828', 'MFCD28502076', 's8512', 'AKOS027250788', 'CS-6148', 'DB11758', '8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-(4-((S)-((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1-benzazocine-5-carboxamide', 'AC-31368', 'AS-35184', 'BC179068', 'HY-14882', 'D09878', 'Q5058846', '(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-(4-{(S)-[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl}phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide', '(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide', '(S)-8-(4-(2-BUTOXYETHOXY)PHENYL)-1-(2-METHYLPROPYL)-N-(4-(((1-PROPYL-1H-IMIDAZOL-5- YL)METHYL)SULFINYL)PHENYL)-1,2,3,4-TETRAHYDRO-1-BENZAZOCINE-5-CARBOXAMIDE', '1-BENZAZOCINE-5-CARBOXAMIDE, 8-(4-(2-BUTOXYETHOXY)PHENYL)-1,2,3,4-TETRAHYDRO-1-(2- METHYLPROPYL)-N-(4-((S)-((1-PROPYL-1H-IMIDAZOL-5-YL)METHYL)SULFINYL)PHENYL)-', '1-Benzazocine-5-carboxamide, 8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-(4-((S)-((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-', '1-Benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-, (5E)-', '8-(4-(2-(BUTOXY)ETHOXY)PHENYL)-1-(2-METHYLPROPYL)-N-(4-((S)-((1-PROPYL-1H-IMIDAZOL-5-YL)METHYL)SULFINYL)PHENYL)-1,2,3,4-TETRAHYDRO-1-BENZAZOCINE-5-CARBOXAMIDE', '(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide', '497223-28-6', 'Cenicriviroc Mesylate', 'Cenicriviroc mesilate', 'Cenicriviroc mesylate [USAN]', 'R96TV84T21', '(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid', 'Cenicriviroc mesylate (USAN)', '(S)-8-(4-(2-Butoxyethoxy)phenyl)-1-(2-methylpropyl)-N-(4-(((1-propyl-1H-imidazol- 5- yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide monomethanesulfonate', '1-Benzazocine-5-carboxamide, 8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2- methylpropyl)-N-(4-((S)-((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-, methanesulfonate (1:1)', 'UNII-R96TV84T21', 'TAK-652 Mesylate', 'TBR-652 Mesylate', 'SCHEMBL3459507', 'SCHEMBL3459511', 'CHEMBL2105686', 'BCP29615', 'EX-A3353', 'HY-14882A', 'CENICRIVIROC MESILATE [WHO-DD]', 'AT24148', 'TBR-652 Mesylate; TAK-652 Mesylate', 'AC-33239', 'BC179069', 'MS-31460', 'CS-0032631', 'D09879', 'Q27287993', 'TAK-652 Mesylate; TBR-652 Mesylate', 'Cenicriviroc', 'Cenicriviroc Mesylate', '497223-28-6']	696.370927	6.920620000000008	missing	mcebio	pluskal_mce_1D2_G12_id
ANDGGVOPIJEHOF-UHFFFAOYSA-N	ANDGGVOPIJEHOF	O=C(c1cc2nccnc2cc1)N1CCCCC1	O=C(c1cc2nccnc2cc1)N1CCCCC1	Ampalex	['Ampalex', '154235-83-3', 'piperidin-1-yl(quinoxalin-6-yl)methanone', 'CX-516', 'CX516', 'BDP 12', '1-(quinoxalin-6-ylcarbonyl)piperidine', '1-(6-Quinoxalinylcarbonyl)piperidine', 'BDP-12', 'CX 516', 'Piperidine, 1-(6-quinoxalinylcarbonyl)-', '173047-75-1', 'CHEMBL136800', 'Z5QU38B4V9', 'CHEBI:34605', '1-(quinoxalin-6-ylcarbonyl)-piperidine', 'Piperidin-1-yl-quinoxalin-6-yl-methanone', '6-(piperidine-1-carbonyl)quinoxaline', '1-piperidyl(quinoxalin-6-yl)methanone', 'UNII-Z5QU38B4V9', 'SPD-420', 'Ampakine CX516', '1-Piperidinyl-6-quinoxalinylmethanone', 'BDP-12(Ampalex)', 'Ampalex (CX-516)', 'AMPALEX, CX-516', 'SCHEMBL194605', 'GTPL4165', 'Ampalex i(1/4)OECX-516', 'DTXSID70165574', 'EX-A265', 'ANDGGVOPIJEHOF-UHFFFAOYSA-N', 'AMY14816', 'BCP04606', 'AC-001', 'BDBM50094009', 'MFCD00943201', 'AKOS008927689', '1-Piperidinyl-6-quinoxalinyl-methanone', 'BCP9000296', 'CS-1086', 'DB06247', 'DS-1548', 'FS-3368', '6-[(piperidin-1-yl)carbonyl]quinoxaline', 'NCGC00371146-01', 'CX516, >=98% (HPLC)', 'HY-10933', 'BCP0726000046', 'FT-0657266', 'NS00068124', 'VU0430675-1', 'J-009084', 'Q5014875', 'CX5', 'Ampalex-[d10]', 'Ampalex', 'CX516', '154235-83-3']	241.121512	1.77277	positive	mcebio	pluskal_mce_1D2_G12_id
CVHZOJJKTDOEJC-UHFFFAOYSA-N	CVHZOJJKTDOEJC	O=C1NS(=O)(=O)c2ccccc12	O=C1NS(=O)(=O)c2ccccc12	saccharin	['saccharin', '81-07-2', 'o-Benzoic sulfimide', 'o-Sulfobenzimide', 'Saccharine', 'Saccharimide', 'Benzosulfimide', 'Benzoic sulfimide', 'Garantose', 'o-Benzosulfimide', 'Benzosulphimide', 'Saccharinol', 'Saccharinose', 'Gluside', 'Saccharin insoluble', 'Benzosulfinide', 'Hermesetas', 'Saccharol', 'Glucid', 'Sweeta', 'Benzoic sulphimide', 'Kandiset', 'Sacarina', 'Sucrette', 'Zaharina', 'Sykose', 'Saxin', 'Saccharin acid', 'o-Benzoyl sulfimide', 'Sucre edulcor', '1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide', 'Benzo-2-sulphimide', 'Benzoylsulfonic Imide', 'o-Benzosulphimide', 'Insoluble saccharin', '1,2-Benzisothiazol-3(2H)-one 1,1-dioxide', 'Natreen', 'Sacharin', 'o-Benzoic sulphimide', 'o-Benzoyl sulphimide', 'o-Sulfobenzoic acid imide', '2-Sulphobenzoic imide', '2,3-Dihydro-3-oxobenzisosulfonazole', '550 Saccharine', 'Anhydro-o-sulfaminebenzoic acid', 'Benzo[d]isothiazol-3(2H)-one 1,1-dioxide', 'Benzoic acid sulfimide', '1,2-Dihydro-2-ketobenzisosulfonazole', '3-Benzisothiazolinone 1,1-dioxide', 'Benzosulfimide, O-', 'Rcra waste number U202', 'Sulfobenzimide, O-', '3-Hydroxybenzisothiazole S,S-dioxide', 'Saccharinum', '2,3-Dihydro-3-oxobenzisosulphonazole', '1,2-Dihydro-2-ketobenzisosulphonazole', 'Benzo-sulphinide', '1,2-Benzisothiazolin-3-one 1,1-dioxide', '3-Hydroxybenzisothiazole-S,S-dioxide', '2-Sulfobenzoic acid imide', 'Saccharin, insoluble', '1,1-dioxo-1,2-benzothiazol-3-one', 'SACCHARIN SODIUM', 'HSDB 669', 'Syncal', 'DTXSID5021251', 'o-Benzoic acid sulfimide', '1,2-Benzisothiazolin-3-one, 1,1-dioxide', 'UNII-FST467XS7D', 'NSC 5349', 'NSC 5731', 'NSC-5349', 'EINECS 201-321-0', 'FST467XS7D', 'Cristallose', 'Crystallose', 'Kristallose', 'Willosetten', 'Madhurin', 'Sucromat', 'Sodium saccharin', 'INS NO.954(I)', 'CHEBI:32111', 'Saccharin soluble', 'Sodium saccharide', 'Sodium saccharine', 'Soluble saccharin', 'AI3-38107', 'Saccharine soluble', 'INS-954(I)', 'Sodium saccharinate', 'Saccharin, sodium salt', 'E-954(I)', 'Sodium o-benzosulfimide', '1,1-Dioxide-1,2-benzisothiazolin-3-one', 'CHEMBL310671', 'DTXCID401251', '1,1-Dioxo-1,2-benzisothiazol-3(2H)-one', 'o-Sulfonbenzoic acid imide sodium salt', 'EC 201-321-0', '1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one', '1,1-Diox-1,2-benzisothiazol-3-one', '2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide', 'NCGC00094918-03', 'E954', 'SACCHARIN (II)', 'SACCHARIN [II]', 'Saccharin, soluble', '1,2-Benzisothiazoline-3-one 1,1-dioxide', 'SACCHARIN (IARC)', 'SACCHARIN [IARC]', '1,1-Dioxide-1,2-benzisothiazol-3(2H)-one', 'SACCHARIN (MART.)', 'SACCHARIN [MART.]', 'SACCHARIN (USP-RS)', 'SACCHARIN [USP-RS]', '128-44-9', 'Sacharin [Czech]', 'Saccharin [USAN]', '2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione', '2,3-Dihydro-1,2-benzoisothiazol-3-one-1,1-dioxide', 'Artificial sweetening substanz gendorf 450', 'SACCHARIN (EP MONOGRAPH)', 'SACCHARIN [EP MONOGRAPH]', 'Sodium 1,2 benzisothiazolin-3-one 1,1-dioxide', 'CAS-81-07-2', 'Saccharin [NF]', 'NSC4867', 'NSC5731', 'LSA', 'Tolunene-2-sulfonamide', '1,1-Dioxo-1,2-dihydro-benzo(d)isothiazol-3-one', 'RCRA waste no. U202', 'Glycophenol', 'Neosaccharin', 'SR-01000389315', '1,2-Benzothiazol-3(2H)-one 1,1-dioxide', 'ulfonylurea TP3', 'Benzo-2-sulfiide', 'O-Benzoylsulfimide', '2-Sulfobenzoicimide', 'M07 (saccharin)', 'O-Sulfobenzoic imide', 'Sweeta (TN)', 'o-sulphobenzoic imide', '2-Sulfobenzoic imide', 'Oxasulfuron metabolite', 'Spectrum_000213', 'Saccharin, >=98%', 'Saccharin, >=99%', 'SACCHARIN [FCC]', 'SACCHARIN [JAN]', 'SACCHARIN [MI]', 'SACCHARIN [HSDB]', 'SACCHARIN [INCI]', 'Saccharin (JP15/NF)', 'Saccharin (JP17/NF)', 'Spectrum2_001432', 'Spectrum3_001475', 'Spectrum4_000449', 'Spectrum5_001181', 'SACCHARIN [VANDF]', '1,2-benzisothiazol-3(2H)-one-1,1-dioxide', 'SACCHARINUM [HPUS]', 'WLN: T56 BSWMVJ', 'SACCHARIN [WHO-DD]', 'SCHEMBL3816', 'Saccharin, puriss., 98%', 'NCIOpen2_005140', 'NCIOpen2_005180', 'Saccharin (IN-00581)', 'BSPBio_003029', 'KBioGR_000838', 'KBioSS_000693', 'DivK1c_000164', 'SPECTRUM1501171', 'SPBio_001564', 'GTPL5432', 'BDBM29278', 'HMS500I06', 'KBio1_000164', 'KBio2_000693', 'KBio2_003261', 'KBio2_005829', 'KBio3_002529', 'NSC5349', '2q38', 'NINDS_000164', '1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one', 'HMS1921N03', 'HMS2092J09', 'Pharmakon1600-01501171', 'BCP29068', 'HY-Y0272', 'STR03759', '3-Benzisothiazolinone 1, 1-dioxide', 'o-Benzoic sulfimide;o-Sulfobenzimide', 'Tox21_111358', 'Tox21_201880', 'Tox21_302950', 'CCG-39011', 'MFCD00005866', 'NSC757878', 's4819', '2, 3-Dihydro-3-oxobenzisosulfonazole', '2,3-Dihydro-3-oxo-Benzisosulfonazole', 'AKOS000120481', 'AKOS017272711', 'Saccharin (only persons who manufacture are subject, no supplier notification)', 'Tox21_111358_1', '1, 2-Dihydro-2-ketobenzisosulfonazole', '1,2-Benzisothiazolinone, 1,1-Dioxide', 'DB12418', 'NSC-757878', 'IDI1_000164', '1.2-benzoisothiazole-3-on-1.1-dioxide', 'Benzisosulfonazole, 2,3-dihydro-3-oxo-', 'NCGC00094918-01', 'NCGC00094918-02', 'NCGC00094918-04', 'NCGC00094918-05', 'NCGC00094918-06', 'NCGC00094918-07', 'NCGC00094918-09', 'NCGC00256329-01', 'NCGC00259429-01', '1,2-benzisothiazoline-3-one-1,1-dioxide', '1.2 -benzoisothiazole-3-on 1.1-dioxide', 'SBI-0051671.P002', '1, 2-Benzisothiazolin-3-one 1,1-dioxide', '1,2-benzisothiazol-3(2H)-one,1,1-dioxide', 'B0004', 'CS-0013120', 'NS00007781', 'EN300-18624', 'D01085', 'D70140', '1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide', '3-keto-2H,3H-1,2-benzisothiazole 1,1-dioxide', 'AB00052233-04', 'AB00052233_05', '1,2-Benzo(d)isothiazol-3(2H)-one 1,1-dioxide', '2,3-dihydro-1??,2-benzothiazole-1,1,3-trione', 'Q191381', 'Saccharin (229 degrees C) Melting Point Standard', '1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole', '1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9CI', '2,3-dihydro-1,2-benzisothiazol-3-one-1,1-dioxide', '2,3-dihydro-3-oxo-1,2-benzisothiazol-1,1-dioxide', 'SR-01000389315-2', 'W-200289', '03AC8EC2-D02A-464C-A7C3-7CABD643CC1E', '2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione', 'BRD-K46493214-001-03-4', '1, 2-Benzisothiazolin-3-one, 1,1-dioxide, sodium salt', '1, 2-Benzothiazol-3(2H)-one 1,1-dioxide sodium salt', 'F0001-2092', 'Z256708526', '1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt', '1,1-dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one', 'Saccharin, European Pharmacopoeia (EP) Reference Standard', 'Mettler-Toledo Calibration substance ME 51143091, Saccharin', 'Saccharin, United States Pharmacopeia (USP) Reference Standard', 'Saccharin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9', 'Mettler-Toledo Calibration substance ME 51143091, Saccharin, traceable to primary standards (LGC)', 'Saccharin-13C6', '1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]-isothiazol-3-one', '1286479-01-3', 'Saccharin nitranion', 'BBL015343', 'STK803263', 'FT-0674493', 'FT-0674494', '482333-74-4', 'Saccharin 1-methylimidazole', 'C11H11N3O3S', '1,1-Dioxide-1,2-benzisothiazol-3(2H)-one 1-methyl-1H-imidazole salt', 'SMI', 'SCHEMBL3697403', 'BCP19838', 'EX-A2928', '1-methyl-1H-imidazole; 2,3-dihydro-1', 'AC-35498', 'BS-16856', 'HY-112060', 'CS-0043223', 'A16114', 'C75285', '1,1-dioxo-1,2-benzothiazol-3-one;1-methylimidazole', '1-methyl-1H-imidazole; 2,3-dihydro-1|E?,2-benzothiazole-1,1,3-trione', 'saccharin', 'Saccharin 1-methylimidazole', '482333-74-4']	182.999014	-0.0440199999999999	negative	mcebio	pluskal_mce_1D2_G12_id
QNTKVQQLMHZOKP-NEJDVEAASA-N	QNTKVQQLMHZOKP	OCC1OC(OC2(COC3(COC4(COC5(CO)OC(CO)C(O)C5O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	1F-Fructofuranosylnystose	['1F-Fructofuranosylnystose', '59432-60-9', 'Fructosylnystose', '0V2S93VI5J', '(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '1,1,1-kestopentaose', 'UNII-0V2S93VI5J', 'FRUCTOSYL NYSTOSE', '1F-Fructofuranosylnystose?', '1F-FRUCTOSYLNYSTOSE', 'FRUCTOFURANOSYL NYSTOSE', 'GF-4', 'SCHEMBL21219518', 'DTXSID60974839', 'QNTKVQQLMHZOKP-NEJDVEAASA-N', 'HY-N2577', 's9447', 'AKOS037515275', 'CCG-270515', 'AC-35104', 'AS-79853', 'PD088013', 'CS-0022914', 'E78580', 'Q27237281', '.ALPHA.-D-GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-.BETA.-D-FRUCTOFURANOSYL', 'alpha-D-Glucopyranoside, O-beta-D-fructofuranosyl-(2-1)-O-beta-D-fructofuranosyl-(2-1)-O-beta-D-fructofuranosyl-(2-1)-beta-D-fructofuranosyl', 'Hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl hexopyranoside', 'WURCS=2.0/2,5,4/[ha122h-2b_2-5][a2122h-1a_1-5]/1-1-1-1-2/a1-b2_a2-e1_b1-c2_c1-d2', '1F-Fructofuranosylnystose', '1F-Fructofuranosylnystose', '59432-60-9']	828.274682	-11.918200000000018	negative	mcebio	pluskal_mce_1D2_G12_id
OMHUCGDTACNQEX-OSHKXICASA-N	OMHUCGDTACNQEX	C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3	C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3	Steviolbioside	['Steviolbioside', '41093-60-1', '(-)-Steviolbioside', 'Steviobioside', 'UNII-07GV37SOFN', '07GV37SOFN', 'CCRIS 6025', 'CHEBI:145030', 'Kaur-16-en-18-oic acid, 13-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (4alpha)-', 'STEVIOLBIOSIDE (USP-RS)', 'STEVIOLBIOSIDE [USP-RS]', '13-O-beta-sophorosyl-steviol', 'steviolbioside?', '13alpha-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid', '13alpha-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid', 'SCHEMBL25225887', 'HY-N2547', 's9226', 'AKOS037514896', 'CCG-270321', 'DB12434', '(5beta,8alpha,9beta,10alpha,13alpha)-13-((2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl)oxy)kaur-16-en-18-oic acid', '1ST40348', 'XS167946', 'CS-0022819', 'NS00072986', 'EN300-33253939', 'Q27236306', '(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid', '(1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid', 'JC6', 'KAUR-16-EN-18-OIC ACID, 13-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, (4.ALPHA.)-', 'Kaur-16-en-18-oic acid, 13-[(2-O-?-D-glucopyranosyl-?-D-glucopyranosyl)oxy]-, (4?)-; (4?)-13-[(2-O-?-D-Glucopyranosyl-?-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid; Steviobioside; Steviolbioside', 'CCRIS-6025', '13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid', 'Steviolbioside', 'Steviolbioside', '41093-60-1']	642.325142	-0.1965999999999966	negative	mcebio	pluskal_mce_1D2_G12_id
NETSQGRTUNRXEO-XUXIUFHCSA-N	NETSQGRTUNRXEO	C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12	C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	Dehydrocostus lactone	['Dehydrocostus lactone', '477-43-0', 'dehydrocostuslactone', 'Epiligulyl oxide', '(-)-dehydrocostus lactone', '71TRF5K040', '(-)-dehydrocostuslactone', 'COSTUS LACTONE, DEHYDRO-', 'CHEBI:244418', 'Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-', '(3aS,6aR,9aR,9bS)-3,6,9-trimethylenedecahydroazuleno[4,5-b]furan-2(3H)-one', 'DEHYDROCOSTUS LACTONE, (-)-', '(3aS,6aR,9aR,9bS)-decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one', '(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione', '(3aS,6aR,9aR,9bS)-3,6,9-Trimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one', 'Guaia-4(15),10(14),11(13)-trien-12-oic acid, 6alpha-hydroxy-, gamma-lactone', 'AZULENO(4,5-B)FURAN-2(3H)-ONE, DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS,6AR,9AR,9BS)-', 'Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.))-', 'UNII-71TRF5K040', '(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one', '(-)-Dehydrocostus lactone;Epiligulyl oxide', '(3as,6ar,9ar,9bs)-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3h)-one', 'Dehydrocostus-Lactone', 'CHEMBL88985', 'SCHEMBL699070', 'DTXSID80891554', 'Dehydro-costus lactone (6CI,7CI)', 'HY-N0591', 'BDBM50370831', 's3615', 'AKOS015896789', 'CCG-208469', 'CS-3636', 'FD10128', 'Dehydrocostus lactone, >=98% (HPLC)', 'NCGC00385838-01', '(3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one', 'AC-34569', 'Dehydrocostus lactone, analytical standard', 'D5366', 'NS00014574', 'C09387', 'A872082', 'Q27105152', '(-)-Dehydrocostus lactone; Dehydrocostus lactone; Epiligulyl oxide', '(3aR,6aS,9aS,9bR)-3,6,9-tris(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione', '(3aS,6aR,9aR,9bS)-Decahydro-3,6,9-tris(methylene)-azuleno[4,5-b]furan-2(3H)-one', '[3aS-(3aalpha,6aalpha,9aalpha,9bbeta)]-Decahydro-3,6,9-tris(methylene)-azuleno[4,5-b]furan-2(3H)-one', 'Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))-', 'GUAIA-4(15),10(14),11(13)-TRIEN-12-OIC ACID, 6.ALPHA.-HYDROXY-, .GAMMA.-LACTONE', 'MFCD00210277', 'A14809', '(-)-Dehydrocostus lactone; Epiligulyl oxide', 'Dehydrocostus lactone', 'Dehydrocostus Lactone', '477-43-0']	230.13068	3.0166000000000013	missing	mcebio	pluskal_mce_1D2_G12_id
YVPYQUNUQOZFHG-UHFFFAOYSA-N	YVPYQUNUQOZFHG	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	Diatrizoic acid	['Diatrizoic acid', 'amidotrizoic acid', '117-96-4', 'DIATRIZOATE', 'Urogranoic acid', '3,5-Diacetamido-2,4,6-triiodobenzoic acid', 'Urografin acid', 'Amidotrizoate', 'Urotrast', 'Odiston', 'Triombrin', 'Methalamic acid', 'Diat', 'Acidum amidotrizoicum', 'Diatriazoate', 'Diatrizoesaure', '3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid', 'Acide amidotrizoique', 'Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-', '2,4,6-Triiodo-3,5-diacetamidobenzoic acid', 'Acidum diacetylaminotrijodbenzoicum', 'S 17', '5UVC90J1LK', 'Diatrizoate sodium salt', 'amidotrizoic acid (anhydrous)', 'Gastrografin', 'G 2-75', 'Vascoray', 'NSC 262168', 'NSC-262168', 'DTXSID0044521', 'CHEBI:53691', 'Renografin 76', 'Hypaque 50', 'Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-', 'diatrizoic acid (anhydrous)', 'Amidotrizoic acid, anhydrous', 'Amidotrizoic acid;Diatrizoate', 'Acidum amidotrizoicum, anhydrous', 'DTXCID8024521', 'NSC262168', '3,5-bis-acetamido-2,4,6-triiodobenzoic acid', 'UNII-408463F217', '3,5-Bis(acetamido)-2,4,6-triiodobenzoic Acid', 'DIATRIZOIC ACID (II)', 'DIATRIZOIC ACID [II]', 'DIAT [German]', 'Triombrin [Russian]', 'Amidotrzoique (acide)', 'DIATRIZOIC ACID (USP-RS)', 'DIATRIZOIC ACID [USP-RS]', 'AMIDOTRIZOIC ACID (MART.)', 'AMIDOTRIZOIC ACID [MART.]', 'Urografic acid, sodium salt', 'Urothrast', 'Diatrizoesaure [German]', 'DIATRIZOIC ACID (USP MONOGRAPH)', 'DIATRIZOIC ACID [USP MONOGRAPH]', 'Ml 216', 'Win 8308-3', 'NSC61815', 'MFCD00069960', 'HSDB 4042', 'Sodium (diacetyldiamine)triiodobenzoate', 'NCGC00021123-02', 'EINECS 204-223-6', 'UNII-5UVC90J1LK', 'BRN 2225144', 'Diatrizoesaeure', 'diatrizoic-acid', 'Diatrizoic acid [USAN:USP]', 'Diatrizoic Acid,(S)', 'Diatrizoic acid (USP)', '3,5-diacetamido-2,4,6-triiodo-benzoic acid', 'DIATRIZOATE [VANDF]', 'EC 204-223-6', 'Amidotrizoic acid (JP17)', 'cid_8566', 'SCHEMBL8508', '3,4,6-triiodobenzoic acid', 'DIATRIZOIC ACID [MI]', 'Amidotrizoate (*sodium salt*)', 'DIATRIZOIC ACID [HSDB]', 'DIATRIZOIC ACID [USAN]', '(Diacetyldiamine)triiodobenzoate', 'AMIDOTRIZOIC ACID [JAN]', 'CHEMBL1201220', 'BDBM62875', 'HMS2094A11', 'Pharmakon1600-01505777', 'AMIDOTRIZOIC ACID [WHO-DD]', 'AMIDOTRIZOIC ACID [WHO-IP]', 'HY-B0926', 'Tox21_301929', 'NSC760390', 's4563', 'Amidotrizoic acid, analytical standard', 'AKOS001073646', 'AC-4695', 'CCG-213547', 'DB00271', 'NSC-760390', 'WLN: 1VMR BI DI FI CVQ EMV1', 'NCGC00021123-01', 'NCGC00255848-01', '2,6-Triiodo-3,5-diacetamidobenzoic acid', 'AS-68015', 'CAS-117-96-4', 'SBI-0206932.P001', 'ACIDUM AMIDOTRIZOICUM [WHO-IP LATIN]', 'Benzoic acid,5-diacetamido-2,4,6-triiodo-', 'D1462', 'FT-0624622', 'NS00000227', '3,5-diacetylamino-2,4,6-triiodobenzoic acid', 'AMIDOTRIZOIC ACID, ANHYDROUS [WHO-IP]', 'EN300-00176', '3,5-Di(acetamido)-2,4,6-triiodobenzoic Acid', 'D02240', 'D89865', 'AB00979425-01', 'AB00979425_02', 'A871406', 'Benzoic acid,5-bis(acetylamino)-2,4,6-triiodo-', 'Diatrizoic acid (sold as SODIUM AMIDOTRIZOATE)', 'Q411511', 'J-003688', 'Z56886396', 'ACIDUM AMIDOTRIZOICUM, ANHYDROUS [WHO-IP LATIN]', '3, 5-Diacetamido-2,4,6-triiodobenzoic acid, sodium salt', 'Diatrizoic acid dihydrate, meets USP testing specifications', 'Benzoic acid, 3,5-diacetamido-2,4, 6-triiodo-, sodium salt', '3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid; Diatrizoic acid', 'Diatrizoic acid, United States Pharmacopeia (USP) Reference Standard', 'Amidotrizoic acid dihydrate, European Pharmacopoeia (EP) Reference Standard', 'Amidotrizoic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', '3,5-diacetamido-2,4,6-triiodo-benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', '3,5-Diacetamido-2,4,6-triiodobenzoic acid;  Diatrizoic acid dehydrate;Diatrizoic acid dihydrate', '3,5-diacetamido-2,4,6-tris(iodanyl)benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', 'MD-50', '3,5-Diacetamido-2,4,6-triiodobenzoate', 'Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, monosodium salt', '737-31-5', 'Sodium diatrizoate', 'Diatrizoate sodium', 'Sodium amidotrizoate', 'Triombrine', 'Hypaque sodium', 'Diatrizoic acid sodium salt', 'Sodium 3,5-diacetamido-2,4,6-triiodobenzoate', 'Natrii amidotrizoas', 'Conray 35', 'Hypaque Cysto', 'Hpaque - cysto', 'Amidotrizoato sodico', 'Histopaque', 'Hypaque sodium 20%', 'Urovist sodium', 'Amidotrizoate de sodium', 'Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, monosodium salt', 'MD 50', 'Sodium diacetyldiaminetriiodobenzoate', 'Sodium Amidotrizoate (INN)', 'Urographing 370', 'Monosodium 3,5-diacetamido-2,4,6-triiodobenzoate', 'Diatrizoate sodium [USP]', 'Sodium amidotrizoate [INN]', '3,5-Diacetamido-2,4,6-triiodobenzoic acid sodium salt', 'MLS000069526', 'DTXSID7022912', 'CHEBI:53692', 'V5403H8VG7', '3,5-Diacetylamino-2,4,6-trijodbenzosaeure natrium', 'NSC-61815', 'SMR000058586', 'Diatrizoate sodium (USP)', 'sodium;3,5-diacetamido-2,4,6-triiodobenzoate', 'Diatrizoic acid sodium salt;Sodium amidotrizoate', 'Urovist Sodium 300', 'Radioselectan', 'Urovist 300', 'Natrii amidotrizoas [INN-Latin]', 'Amidotrizoato sodico [INN-Spanish]', 'EINECS 212-004-1', 'NSC 61815', 'Amidotrizoate de sodium [INN-French]', 'Renografin 76 Injectable (Veterinary)', 'UNII-V5403H8VG7', 'HSDB 8078', '3,5-Diacetamido-2,4,6-triiodobenzoic acid, sodium salt', 'Urovist sodium (TN)', '3,5-Diacetylamino-2,4,6-trijodbenzosaeure natrium [German]', 'Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, sodium salt', 'Opera_ID_214', 'Sodium Diatrizoate [BAN]', 'C11H8I3N2NaO4', 'SCHEMBL37116', 'DTXCID102912', 'CHEMBL1200581', 'HY-B0926A', 'DIATRIZOATE SODIUM [VANDF]', 'DIATRIZOATE SODIUM [WHO-IP]', 'Tox21_301439', 'Diatrizoic acid sodium salt dihydrate', 'SODIUM AMIDOTRIZOATE [MART.]', 'SODIUM AMIDOTRIZOATE [WHO-DD]', 'SODIUM AMIDOTRIZOATE [WHO-IP]', 'AKOS024371067', 'CCG-270302', 'DIATRIZOATE SODIUM [GREEN BOOK]', 'DIATRIZOATE SODIUM [ORANGE BOOK]', 'DIATRIZOIC ACID SODIUM SALT [MI]', 'NCGC00255327-01', 'CAS-737-31-5', 'DIATRIZOATE SODIUM [USP MONOGRAPH]', 'SODIUM AMIDOTRIZOATE [EP IMPURITY]', 'NATRII AMIDOTRIZOAS [WHO-IP LATIN]', 'RENOCAL COMPONENT DIATRIZOATE SODIUM', 'SODIUM AMIDOTRIZOATE [EP MONOGRAPH]', 'RENOVIST COMPONENT DIATRIZOATE SODIUM', 'ANGIOVIST COMPONENT DIATRIZOATE SODIUM', 'CS-0013563', 'FT-0603095', 'DIATRIZOATE SODIUM COMPONENT OF RENOCAL', 'GASTROVIST COMPONENT DIATRIZOATE SODIUM', 'RENOGRAFIN COMPONENT DIATRIZOATE SODIUM', 'Sodium3,5-diacetamido-2,4,6-triiodobenzoate', 'A17075', 'D01013', 'D97593', 'DIATRIZOATE SODIUM COMPONENT OF RENOVIST', 'GASTROGRAFIN COMPONENT DIATRIZOATE SODIUM', 'DIATRIZOATE SODIUM COMPONENT OF ANGIOVIST', 'DIATRIZOATE SODIUM COMPONENT OF GASTROVIST', 'DIATRIZOATE SODIUM COMPONENT OF RENOGRAFIN', 'MD-GASTROVIEW COMPONENT DIATRIZOATE SODIUM', 'DIATRIZOATE SODIUM COMPONENT OF GASTROGRAFIN', 'DIATRIZOATE SODIUM COMPONENT OF MD-GASTROVIEW', 'sodium 3,5-bis(acetylamino)-2,4,6-triiodobenzoate', '3,5-Diacetamido-2,4,6-tiiodobenzoic acid sodium salt', 'Q27104811', 'Diatrizoic acid (sodium salt); Sodium amidotrizoate', 'Diatrizoic acid', 'Sodium diatrizoate', '737-31-5']	613.769651	2.29947	missing	mcebio	pluskal_mce_1D2_G12_id
WYJAPUKIYAZSEM-MOPGFXCFSA-N	WYJAPUKIYAZSEM	CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41	CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41	Vinburnine	['Vinburnine', '(-)-Eburnamonine', '4880-88-0', 'Vincamone', 'eburnamonine', 'l-Eburnamonine', 'Eburnal', 'Eburnamonine (-)', 'Vinburnine [INN]', 'Vincanorine', 'DL-Eburnamonine', 'Eburnamonine (-)-form', '(+/-)-Vincamone', '(+/-)-Eburnamonine', 'Vinburnine, (+/-)-', 'CH-846', 'Eburnamonine (+/-)-form [MI]', '2580-88-3', 'NSC-322920', 'Eburnamenin-14(15H)-one, (+/-)-', 'CHEBI:4740', 'G54D0HMY25', 'DTXSID6045119', '3.alpha.,16.alpha.-eburnamonine', '64UB2942IE', 'Vinburnine (INN)', 'NSC322920', 'Eburnal ritardo', 'cis-Vincamone', '(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one', 'Vincamona [Spanish]', 'DTXCID4025119', 'Vinburnina', 'Vinburninum', 'Vincamona', 'Vinburninum [INN-Latin]', 'Vinburnina [INN-Spanish]', '(-)-Eburnamonina', '(-)-Eburnamonina [Spanish]', '(-)-Vincamone', '3-alpha,16-alpha-Eburnamonine', 'MLS000758467', 'EINECS 225-490-5', 'CH 846', 'NSC 322920', '3alpha,16alpha-Eburnamonine', 'UNII-G54D0HMY25', 'Eburnalritardo', 'UNII-64UB2942IE', '(3alpha,16alpha)-Eburnamenin-14(15H)-one', '(3-alpha,16-alpha)-Eburnamin-14(15H)-one', 'Eburnamin-14(15H)-one, (3-alpha,16-alpha)-', 'NCGC00014750-02', 'Cervoxan (TN)', 'Prestwick_189', 'CAS-4880-88-0', 'Spectrum_000379', 'Prestwick0_000607', 'Prestwick1_000607', 'Prestwick2_000607', 'Prestwick3_000607', 'Spectrum2_001504', 'Spectrum3_001199', 'Spectrum4_000751', 'Spectrum5_000938', 'VINBURNINE [MART.]', 'NCIStruc1_000941', 'NCIStruc2_000870', 'VINBURNINE [WHO-DD]', 'BSPBio_000514', 'BSPBio_002877', 'GTPL345', 'KBioGR_001102', 'KBioSS_000859', 'MLS002153906', 'DivK1c_000411', 'SCHEMBL456385', 'SPBio_001547', 'SPBio_002733', 'BPBio1_000566', 'MEGxp0_001871', 'CHEMBL1892145', 'ACon1_000004', 'HMS501E13', 'KBio1_000411', 'KBio2_000859', 'KBio2_003427', 'KBio2_005995', 'KBio3_002377', 'NINDS_000411', 'HMS1569J16', 'HMS2096J16', 'HMS2233K13', 'HMS3713J16', 'BCP02373', 'HY-B1180', 'Tox21_110060', 'CCG-36740', 'EBURNAMONINE (-)-FORM [MI]', 'NCI322920', 's5681', 'AKOS015896486', 'Tox21_110060_1', 'CS-4789', 'DB13793', 'FD10193', 'IDI1_000411', 'NCGC00262533-02', 'NCGC00262533-03', 'AC-26459', 'BS-16859', 'NCI60_002800', 'SMR001233255', 'SBI-0051740.P002', 'Eburnamenin-14(15H)-one, (3a,16a)-', 'NS00003481', 'C09149', 'D08676', 'A871877', 'Q2526386', 'BRD-K40227168-001-03-8', 'BRD-K40227168-001-06-1', '(3alpha,16alpha)-Eburnamenin-14(15H)-one, Vincamone]', '(31S,6aS)-6a-ethyl-31,4,5,6,6a,7-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-8(2H)-one', '(41S,13aS)-13a-Ethyl-2,3,5,6,13,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-12(41H)-one', '(3?,16?)-Eburnamenin-14(15H)-one', 'ACT03251', '(-)-Eburnamonine; (-)-Vincamone', 'Vinburnine', 'Vinburnine', '4880-88-0']	294.173213	3.236760000000002	positive	mcebio	pluskal_mce_1D2_G12_id
WNAQOLSMVPFGTE-UHFFFAOYSA-N	WNAQOLSMVPFGTE	Cc1nc2ccccc2n1Cc1ccc(Cl)cc1	Cc1nc2ccccc2n1Cc1ccc(Cl)cc1	Chlormidazole	['Chlormidazole', '3689-76-7', 'clomidazole', '1-[(4-chlorophenyl)methyl]-2-methylbenzimidazole', '1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-methyl-', '1-p-Chlorobenzyl-2-methylbenzimidazole', '8IKK64FJVX', 'MLS001240197', 'DTXSID5046140', '1-(4-Chloro-benzyl)-2-methyl-1H-benzoimidazole', 'Chlormidazole (INN)', 'NCGC00160416-01', 'Chlormidazolum', 'Clormidazol', 'SMR000674565', 'CHLORMIDAZOLE [INN]', 'DTXCID3026140', '1-[(4-chlorophenyl)methyl]-2-methyl-1H-1,3-benzodiazole', 'Clomidazolum', 'CAS-3689-76-7', 'UNII-8IKK64FJVX', 'Chlormidazole [INN:BAN]', 'Clormidazol [INN-Spanish]', 'Chlormidazolum [INN-Latin]', 'H 115', 'EINECS 222-998-9', 'CHLORMIDAZOLE [MI]', 'cid_71821', 'SCHEMBL148113', 'CHLORMIDAZOLE [WHO-DD]', 'CHEMBL152649', 'BDBM97156', 'CHEBI:135058', 'HMS2231H21', 'HMS3372P07', 'HY-B1144', 'Tox21_111799', 'AKOS000560152', 'Tox21_111799_1', 'CCG-142710', 'CS-4748', 'DB13611', 'NCGC00160416-02', '1-(4-chlorobenzyl)-2-methyl-benzimidazole', 'FT-0623610', 'NS00006570', 'D02557', 'AB00876240_06', 'EN300-1604144', 'SR-01000837498', '1-[(4-chlorophenyl)methyl]-2-methyl-benzimidazole', 'SR-01000837498-2', '2,17A-DIMETHYL-17BETA-HYDROXY-5A-ANDROST-1-ENE-3-ONE', '1-(4-chlorobenzyl)-2-methyl-1H-benzimidazole', 'STK697993', '74298-63-8', 'Chlormidazole (hydrochloride)', 'Chlormidazole hydrochloride', '1-(4-Chlorobenzyl)-2-methylbenzimidazole HCl', 'Clomidazole (hydrochloride)', '1-(4-chlorobenzyl)-2-methyl-1H-benzo[d]imidazole hydrochloride', '1-[(4-chlorophenyl)methyl]-2-methylbenzimidazole;hydrochloride', '1-((4-Chlorophenyl)methyl)-2-methyl-1H-benzimidazole hydrochloride', '1-(4-CHLOROBENZYL)-2-METHYLBENZIMIDAZOLE HYDROCHLORIDE', '1-[(4-chlorophenyl)methyl]-2-methyl-1H-1,3-benzodiazole hydrochloride', '54118-67-1', 'Unfungicid', 'Unfungicid (TN)', 'SCHEMBL364033', 'HY-B1144A', 'DTXSID70969014', 'AKOS026683524', 'CHLORMIDAZOLE HYDROCHLORIDE [MI]', 'MS-24187', 'CHLORMIDAZOLE HYDROCHLORIDE [MART.]', 'CHLORMIDAZOLE HYDROCHLORIDE [WHO-DD]', 'CS-0120542', 'FT-0747260', 'D07676', '1-p-Chlorbenzyl-2-methylbenzimidazolhydrochlorid', 'EN300-1606296', 'Q27237143', 'F3000-0003', 'Z111872342', '1-(P-CHLOROBENZYL)-2-METHYL-1H-BENZIMIDAZOLE HYDROCHLORIDE', '1-[(4-Chlorophenyl)methyl]-2-methyl-1H-benzimidazole--hydrogen chloride (1/1)', 'Chlormidazole', 'Chlormidazole (hydrochloride)', '74298-63-8']	256.076726	3.508580000000002	positive	mcebio	pluskal_mce_1D2_G12_id
OBJOZRVSMLPASY-UHFFFAOYSA-N	OBJOZRVSMLPASY	O=S(=O)(O)c1c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc(c(O)c1)c2c43	O=S(=O)(O)c1c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc(c(O)c1)c2c43	8-Hydroxypyrene-1,3,6-trisulfonic acid	['8-Hydroxypyrene-1,3,6-trisulfonic acid', '27928-00-3', 'Pyranine free acid', 'D&C Green No. 8 free acid', 'Pyranine', '1-hydroxypyrene-3,6,8-trisulfonic acid', 'UNII-63Z73E2H7M', '63Z73E2H7M', '8-Hydroxy-1,3,6-pyrenetrisulfonic acid', 'Green No. 204', 'C.I. Solvent Green 9', '11389 Green', 'NSC97285', 'D And C Green 8', 'D And C Green No. 8', 'SCHEMBL112192', 'PYRANINE FREE ACID [MI]', 'DTXSID00275670', 'Solvent Green 7 (*trisodium salt*)', 'Green No. 204 (*trisodium salt*)', 'D&C Green No. 8 (*trisodium salt*)', 'PD063572', 'DB-220043', 'NS00013521', 'Trisodium 1-hydroxy-3,6, 8-pyrenetrisulfonate', 'Trisodium 1-hydroxy-3,6, 8-pyrenetrisulfonate-', 'Q27263663', '1-hydroxy-3,6,8-pyrenetrisulfonic acid', 'FT-0621548', '6358-69-6', 'HPTS; Solvent Green 7', '8-Hydroxypyrene-1,3,6-trisulfonic acid', 'Pyranine', '6358-69-6']	457.94361	-0.0419999999999991	negative	mcebio	pluskal_mce_1D2_G13_id
PHLYOKFVXIVOJC-UHFFFAOYSA-N	PHLYOKFVXIVOJC	O=C1OC2(c3ccccc13)c1c(Oc3c2ccc(O)c3O)c(O)c(O)cc1	O=C1OC2(c3ccccc13)c1c(Oc3c2ccc(O)c3O)c(O)c(O)cc1	Gallein	"['Gallein', '2103-64-2', 'Alizarin violet', 'Pyrogallolphthalein', ""3',4',5',6'-Tetrahydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", 'Mordant violet 25', 'C.I. Mordant Violet 25', 'Pyrogallol phthalein', '4,5-Dihydroxyfluorescein', 'C.I. 45445', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',4',5',6'-tetrahydroxy-"", ""3',4',5',6'-Tetrahydroxyfluoran"", 'AI3-63042', 'CHEMBL4469620', ""Fluorescein, 4',5'-dihydroxy-"", 'NSC8668', '8L0084U2QR', 'NSC 8668', 'NSC-8668', 'NSC56445', ""3',4',5',6'-Tetrahydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one"", 'NSC 56445', 'NSC-56445', 'NSC622478', 'NSC 622478', 'NSC-622478', ""Fluoran, 3',4',5',6'-tetrahydroxy-"", ""Fluorescein,5'-dihydroxy-"", 'Callein', ""Fluoran,4',5',6'-tetrahydroxy-"", 'Alizarine violet', ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',4',5',6'-tetrahydroxy-"", ""Spiro[isobenzofuran-1(3H), 3',4',5',6'-tetrahydroxy-"", ""3',4',5',6'-tetrahydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one"", 'GALLEIN [MI]', 'SCHEMBL334144', 'UNII-8L0084U2QR', 'DTXSID5062180', 'CHEBI:88294', 'Gallein( Pyrogallol phthalein )?', 'CAA10364', 'HY-D0254', 'EINECS 218-272-6', ""3',4',5',6'-tetrahydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one"", 'BDBM50514448', 'MFCD00041839', 's5978', 'AKOS015903075', 'AS-75768', 'DB-045455', 'A0601', 'CS-0010160', 'NS00021057', 'C.I.- 45445', 'D88292', 'Q2119993', 'W-107581', ""3',4',5',6'-tetrahydroxyspiro[isobenzofuran-3,9'-xanthene]-1-one"", ""3',4',5',6'-tetrahydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one"", ""Spiro(isobenzofuran-1(3),9'-(9H)xanthen)-3-one, 3',4',5',6'-tetrahydroxy-"", '52413-17-9', ""Pyrogallolphthalein: 12,13,14,15-Tetrahydroxyspiro[3-hydroisobenzofuran-3,9'-xanthene]-1-one"", 'Gallein( Pyrogallol phthalein )', 'FT-0603588', ""3',4',5',6'-Tetrahydroxyspiro[isobenzofuran-1(3H),9'-(9H)xanthen]-3-one"", 'Gallein', 'Gallein', '2103-64-2']"	364.058303	0.0836999999999998	both	mcebio	pluskal_mce_1D2_G13_id
QFVAWNPSRQWSDU-UHFFFAOYSA-N	QFVAWNPSRQWSDU	S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1	S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1	Sulbentine	['Sulbentine', 'Dibenzthione', '350-12-9', 'Carbothialdine', 'Dibenzthion', 'Afungin', 'Dibenzothione', 'Fungiplex', 'Noticin', 'Refungine', 'Sulbentin', 'Mecal', 'Carbothialdin D47', 'Sulbentine [INN]', 'D 47', '3,5-dibenzyl-1,3,5-thiadiazinane-2-thione', 'NSC-150555', '2H-1,3,5-Thiadiazine-2-thione, tetrahydro-3,5-bis(phenylmethyl)-', 'D0NR12WK9J', '3,5-Dibenzyltetrahydro-2H-1,3,5-thiadiazine-2-thione', 'MLS003106337', 'CHEMBL151803', 'DTXSID7046257', 'CHEBI:31477', 'Sulbentine (INN)', 'Dibenzthion (JAN)', 'NCGC00160606-01', 'Sulbentinum', 'Sulbentina', 'DIBENZTHION [JAN]', 'Sulbentinum [INN-Latin]', 'Sulbentina [INN-Spanish]', 'SMR000040461', 'EINECS 206-497-2', 'UNII-D0NR12WK9J', 'NSC 150555', 'BRN 0544719', 'Cyto8C8', 'DIBENZATHIONE', 'Tetrahydro-3,5-dibenzyl-2H-1,3,5-thiadiazine-2-thione', '3,5-Dibenzyl-2-thion-tetrahydro-1,3,5-thiadiazin [German]', 'SULBENTINE [MI]', 'Maybridge4_003705', 'SULBENTINE [MART.]', 'SULBENTINE [WHO-DD]', '3,5-Dibenzylperhydro-1,3,5-thiadiazine-2-thione', 'MLS001249428', 'MLS001249466', 'MLS006011652', 'SCHEMBL155101', '3,5-Dibenzyl-2-thion-tetrahydro-1,3,5-thiadiazin', 'DTXCID5026257', '2H-1,3,5-Thiadiazine-2-thione, 3,5-dibenzyltetrahydro-', '2H-1,3,5-Thiadiazine-2-thione, tetrahydro-3,5-dibenzyl-', 'QFVAWNPSRQWSDU-UHFFFAOYSA-N', 'HMS1531I09', 'HMS2875M06', 'HY-B1133', 'Tetrahydro-3,5-bis(phenylmethyl)-2H-1,3,5-thiadiazine-2-thione', 'Tox21_111932', 'BDBM50084132', 'NSC150555', 'AKOS002098909', 'CCG-199943', 'CS-4738', 'DB13671', 'CAS-350-12-9', 'MS-24623', 'NS00006848', '3,5-Dibenzyl-[1,3,5]thiadiazinane-2-thione', 'D01335', 'F85243', 'Q2364327', 'BRD-K72384124-001-01-5', 'BRD-K72384124-001-07-2', '2H-1,5-Thiadiazine-2-thione, 3,5-dibenzyltetrahydro-', '2H-1,5-Thiadiazine-2-thione, tetrahydro-3,5-bis(phenylmethyl)-', 'Sulbentine', 'Sulbentine', '350-12-9']	314.091141	3.8280800000000026	positive	mcebio	pluskal_mce_1D2_G13_id
KYDURMHFWXCKMW-UHFFFAOYSA-N	KYDURMHFWXCKMW	CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N	CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N	AZD-7325	['AZD-7325', '942437-37-8', 'AZD7325', '4-amino-8-(2-fluoro-6-methoxyphenyl)-N-propylcinnoline-3-carboxamide', 'UNII-KNM216XOUH', 'KNM216XOUH', 'CHEMBL1783282', 'KYDURMHFWXCKMW-UHFFFAOYSA-N', 'GTPL7712', 'SCHEMBL1962584', 'AZD 7325 [WHO-DD]', 'AZD 7325', 'BCP29554', 'EX-A3618', 'BDBM50418481', 'MFCD21337369', 'AKOS037649295', 'AZD 7325; AZD7325', 'DB13994', 'SB17497', 'BS-17902', 'HY-111052', 'CS-0034076', 'NS00072939', 'D81581', 'Q27074785', '4-amino-8-(2-fluoro-6-methoxy-phenyl)-N-propyl-cinnoline-3-carboxamide', '4-Amino-8-(2-fluoro-6-methoxy-phenyl)-N-propylcinnoline-3-carboxamide', '3-CINNOLINECARBOXAMIDE, 4-AMINO-8-(2-FLUORO-6-METHOXYPHENYL)-N-PROPYL-', 'AZD-7325', 'AZD7325', '942437-37-8']	354.149204	1.46033	positive	mcebio	pluskal_mce_1D2_G13_id
KKYABQBFGDZVNQ-UHFFFAOYSA-N	KKYABQBFGDZVNQ	Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F	Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F	Losmapimod	['Losmapimod', '585543-15-3', 'GSK-AHAB', 'GW856553', 'GW856553X', 'GW-856553', 'GSKAHAB', 'F2DQF16BXE', 'Losmapimod (GW856553X)', '6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide', 'FTX1821', 'FTX-1821', 'MFCD16619322', 'GW-856553X', 'GSK-AHAB;GW856553X;SB856553', '6-(5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl)-N-neopentylnicotinamide', '6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide.', 'Losmapimod [USAN:INN]', 'UNII-F2DQF16BXE', 'C22H26FN3O2', '6-[5-(Cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-neopentylnicotinamide', '3-PYRIDINECARBOXAMIDE, 6-(5-((CYCLOPROPYLAMINO)CARBONYL)-3-FLUORO-2-METHYLPHENYL)-N-(2,2-DIMETHYLPROPYL)-', '3-pyridinecarboxamide, 6-[5-[(cyclopropylamino)carbonyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)-', 'GW 856553X', 'SB 856553', 'LOSMAPIMOD [INN]', 'Losmapimod (USAN/INN)', 'LOSMAPIMOD [USAN]', 'Losmapimod,gw-856553', 'LOSMAPIMOD [WHO-DD]', 'GTPL7835', 'SCHEMBL1070401', 'CHEMBL1088752', 'DTXSID30974109', 'EX-A486', 'CHEBI:131167', 'KKYABQBFGDZVNQ-UHFFFAOYSA-N', 'HMS3653G19', 'HMS3673K13', 'losmapimod  pound>>GW-856553', 'BCP09909', 'BDBM50418610', 'NSC785336', 'NSC800785', 's7215', 'AKOS015994587', 'CCG-268442', 'CS-3235', 'DB12270', 'GE-0056', 'NSC-785336', 'NSC-800785', 'SB16761', 'NCGC00386332-03', 'NCGC00481552-01', 'AC-35781', 'GS856553', 'HY-10402', 'SB856553', 'SY358295', 'FT-0700337', 'NS00072158', 'SW219307-1', 'D09639', 'Q6683687', '6-(5-cyclopropylcarbamoyl-3-fluoro-2-methyl-phenyl)-N-(2,2-dimethylpropyl)-nicotinamide', '6-[5-(Cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)nicotinamide', '6-(5-((CYCLOPROPYLAMINO)CARBONYL)-3-FLUORO-2-METHYLPHENYL)-N-(2,2-DIMETHYLPROPYL)-3-PYRIDINECARBOXAMIDE', 'DA-33431', 'GW 856553', 'GSK-AHAB; GW856553X; SB856553', 'Losmapimod', 'Losmapimod', '585543-15-3']	383.200905	3.320070000000001	both	mcebio	pluskal_mce_1D2_G13_id
NSQSAUGJQHDYNO-UHFFFAOYSA-N	NSQSAUGJQHDYNO	CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1	CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1	Tazemetostat	"['Tazemetostat', '1403254-99-8', 'EPZ-6438', 'EPZ6438', ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide"", 'Tazemetostat [INN]', 'EPZ 6438', 'E7438', 'E-7438', 'UNII-Q40W93WPE1', 'Tazverik', 'Q40W93WPE1', 'Tazemetostat [USAN]', 'Tazemetostat(EPZ-6438)', 'Tazemetostat (EPZ-6438)', 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide', 'MFCD24849415', ""(1,1'-Biphenyl)-3-carboxamide, N-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(4-morpholinylmethyl)-"", ""N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(oxan-4-yl)amino)-4-methyl-4'-((morpholin-4-yl)methyl)(1,1'-biphenyl)-3-carboxamide"", ""N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-4'-[(morpholin-4-yl)methyl]-[1,1'-biphenyl]-3-carboxamide"", 'Tazemetostatum', 'C34H44N4O4', ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-(1,1'-biphenyl)-3-carboxamide"", 'TAZEMETOSTAT [MI]', 'Tazemetostat (USAN/INN)', 'Tazemetostat [USAN:INN]', 'E 7438', 'TAZEMETOSTAT [WHO-DD]', 'GTPL7011', 'CHEMBL3414621', 'SCHEMBL13276848', 'SCHEMBL19325409', 'SCHEMBL22210809', 'EX-A509', 'NSQSAUGJQHDYNO-UHFFFAOYSA-N', 'DTXSID201025831', 'HMS3653O07', 'HMS3747A09', 'BCP07409', 'NSC777109', 'NSC791066', 's7128', 'AKOS026750211', 'CCG-264672', 'CS-1758', 'DB12887', 'NSC-777109', 'NSC-791066', 'SB22955', 'NCGC00381562-01', 'NCGC00381562-10', 'AC-30931', 'AS-55991', 'HY-13803', 'SY040988', 'FT-0700193', 'NS00073293', 'SW220030-1', 'D11444', 'J-690163', 'J-690164', 'Q27088941', 'EPZ-6438; EPZ 6438; E7438; Tazemetostat; E-7438; E 7438', '(R,Z)-1-(1-(1-(ethylsulfonyl)piperidin-4-yl)ethyl)-N-((2-hydroxy-4-methoxy-6-methylpyridin-3-yl)methyl)-2-methyl-1H-indole-3-carbimi dic acid', ""5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide"", ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl) methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide"", ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)biphenyl-3-carboxamide"", 'N-[(4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-5-[ethyl(tetrahydropyran-4-yl)amino]-4-methyl-4 inverted exclamation mark -(morpholinomethyl)biphenyl-3-carboxamide', 'DA-34776', 'A12712', '1467052-75-0', 'Tazemetostat (hydrobromide)', 'Tazemetostat hydrobromide', 'Tazemetostat monohydrobromide', 'EPZ-6438 monohydrobromide', 'E-7438 HYDROBROMIDE', 'EZ438', 'EPZ-6438 HYDROBROMIDE', 'Tazemetostat hydrobromide [USAN]', 'EZ-438', '6P89T5M073', ""(1,1'-Biphenyl)-3-carboxamide, N-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(4-morpholinylmethyl)-, hydrobromide (1:1)"", 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide;hydrobromide', ""N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide hydrobromide"", 'UNII-6P89T5M073', 'Tazverik (TN)', '1467052-77-2', 'CHEMBL4594260', 'SCHEMBL15313373', 'DTXSID101027715', 'HY-13803C', 'Tazemetostat hydrobromide (JAN/USAN)', 'TAZEMETOSTAT HYDROBROMIDE [JAN]', 'TAZEMETOSTAT HYDROBROMIDE [WHO-DD]', 'EPZ-6438 hydrobromide; Tazemetostat HBr', 'CS-0101826', 'D11485', 'TAZEMETOSTAT HYDROBROMIDE [ORANGE BOOK]', 'Q27265267', ""N-((4,6-DIMETHYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-5-(ETHYL(OXAN-4-YL)AMINO)-4-METHYL-4'-((MORPHOLIN-4-YL)METHYL)(1,1'-BIPHENYL)-3-CARBOXAMIDE MONOHYDROBROMIDE"", ""N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamidehydrobromide"", 'EPZ-6438 (hydrobromide); E-7438 (hydrobromide)', 'Tazemetostat', 'Tazemetostat (hydrobromide)', '1467052-75-0']"	572.336256	4.545660000000004	both	mcebio	pluskal_mce_1D2_G13_id
XAKLYHGHEFMDAP-IAXKEJLGSA-N	XAKLYHGHEFMDAP	CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3C(OCCO)n1c2=O	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3C(OCCO)n1c2=O	DRF-1042	"['DRF-1042', '200619-13-2', ""5-(2'-Hydroxyethoxy)-20(S)-camptothecin"", '461WVF206P', ""(4S)-4-Ethyl-4-hydroxy-12-(2-hydroxyethoxy)-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione"", ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-12-(2-hydroxyethoxy)-, (4S)-"", '(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', 'UNII-461WVF206P', 'SCHEMBL7637531', 'SCHEMBL12052145', 'AKOS040741671', 'MS-27012', 'HY-125331', 'CS-0090380', 'G13787', 'Q27258882', '(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.0(2),(1)(1).0,.0(1),(2)]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', '(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', 'DRF-1042', 'DRF-1042', '200619-13-2']"	408.132136	1.5144199999999997	both	mcebio	pluskal_mce_1D2_G13_id
LBPNOEAFWYTTEB-UHFFFAOYSA-N	LBPNOEAFWYTTEB	CCn1c2ccccc2c2c1ccc(CNC)c2	CCn1c2ccccc2c2c1ccc(CNC)c2	880813-36-5	['880813-36-5', 'PhiKan 083', '1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine', 'PhiKan-083 Hydrochloride', '1-(9-ethylcarbazol-3-yl)-N-methylmethanamine', '[(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine', 'CHEMBL1235116', 'phikan083', '9-Ethyl-N-methyl-carbazole-3-methanamine', '[(9-ethylcarbazol-3-yl)methyl](methyl)amine', 'SCHEMBL20181195', 'BDBM50403665', 'STK511393', 'AKOS000284549', 'DB08363', 'NCGC00379107-01', 'NCGC00379107-02', 'MS-23391', 'HY-108637', 'CS-0029368', 'NS00069556', 'EN300-43214', 'G13384', 'A934180', 'Q27097578', 'P83', 'PhiKan-083', '880813-36-5', 'PhiKan 083', '880813-36-5']	238.146999	2.622250000000001	missing	mcebio	pluskal_mce_1D2_G13_id
NXTVQNIVUKXOIL-UHFFFAOYSA-N	NXTVQNIVUKXOIL	Cc1ccc(S(=O)(=O)NCl)cc1	Cc1ccc(S(=O)(=O)NCl)cc1	N-Chloro-p-toluenesulfonamide	['N-Chloro-p-toluenesulfonamide', 'tosylchloramide', 'N-chloro-4-methylbenzenesulfonamide', '144-86-5', 'Benzenesulfonamide, N-chloro-4-methyl-', 'N-chlorotoluene-p-sulfonamide', 'UF17KA8AC5', 'CHEBI:53782', 'UNII-UF17KA8AC5', 'p-Toluenesulfonamide, N-chloro-', 'N-chloro-4-methylbenzene-1-sulfonamide', 'SCHEMBL43534', 'CHEMBL1625750', 'DTXSID9047627', 'TOSYLCHLORAMIDE [WHO-DD]', 'NXTVQNIVUKXOIL-UHFFFAOYSA-N', 'n-chloro-4-methyl-benzenesulfonamide', 'AKOS004909750', 'DB14708', 'N-Chloro-4-Toluenesulfonamide, Sodium salt', 'NS00005965', 'EN300-215534', 'SR-01000944411', 'SR-01000944411-1', 'Q27124208', '127-65-1', 'Chloramine-T', 'CHLORAMINE T', 'Chloralone', 'Chlorasan', 'Chlorozone', 'Tosylchloramide sodium', 'Acti-chlore', 'Chloraseptine', 'Chlorazone', 'Chlorseptol', 'Multichlor', 'Tochlorine', 'Aktivin', 'Chlorazan', 'Chlorosol', 'Heliogen', 'Mannolite', 'Tampules', 'Tolamine', 'Sodium chloramine T', 'Chlorina Aktivin', 'Monochloramine T', 'Sodium tosylchloramide', 'Sodium p-toluenesulfonchloramide', 'Chlorazene', 'Tosilcloramida sodica', 'Sodium chloro(tosyl)amide', 'Tosylchloramide sodique', 'Tosylchloramidum natricum', 'Berkendyl', 'Clorina', 'Euclorina', 'Anexol', '(N-Chloro-p-toluenesulfonamido)sodium', 'Sodium p-toluenesulfonylchloramide', 'Cloramine T', 'N-Chloro-p-toluenesulfonamide sodium', 'Sodium N-chloro-p-toluenesulfonamide', 'Gyneclorina', 'Clorosan', 'Halamid', 'Mianine', 'Gansil', 'Chloramin Heyden', 'Kloramine-T', 'Tosylchloramide sodium [INN]', 'Chloramin Dr. Fahlberg', 'CHEBI:53767', 'N-Chlorotoluenesulfonamide sodium salt', 'N-Chloro-4-methylbenzylsulfonamide sodium salt', 'sodium chloro(4-methylbenzenesulfonyl)azanide', '328AS34YM6', '[chloro(p-tolylsulfonyl)amino]sodium', 'Aseptoclean', 'Desinfect', 'Tosylchloramid-natrium', 'sodium;chloro-(4-methylphenyl)sulfonylazanide', '149358-73-6', 'Tosylchloramide sodium (INN)', 'chloramine-T anhydrous', 'Caswell No. 170', 'Benzenesulfonamide, N-chloro-4-methyl-, sodium salt (1:1)', 'Chloramine-t [NF]', 'NSC-36959', 'p-Toluenesulfonchloramide Sodium Salt', 'HSDB 4303', 'SR-01000872612', 'N-Chloro-p-toluenesulfonamide sodium salt', 'EINECS 204-854-7', 'Tosilcloramida sodica [INN-Spanish]', 'N-Chloro-4-methylbenzenesulfonamide sodium salt', 'NSC 36959', 'Tosylchloramide sodique [INN-French]', 'Tosylchloramidum natricum [INN-Latin]', 'AI3-18426C', 'EPA Pesticide Chemical Code 076502', 'UNII-328AS34YM6', 'Chloramin T', 'p-Toluenesulfonamide, N-chloro-, sodium salt', 'Sodiumchloro(tosyl)amide', 'CHLORAMINE-T [MI]', 'Epitope ID:116223', 'CHLORAMINE T [INCI]', 'CHLORAMINE-T [HSDB]', 'SCHEMBL19335', 'CHEMBL1697734', 'DTXSID6040321', 'HMS3264N19', 'AMY37206', 'BCP12015', 'HY-B0959', 's6403', 'AKOS015890257', 'CCG-213937', 'CS-4435', 'TOSYLCHLORAMIDE SODIUM [WHO-DD]', 'TOSYLCHLORAMIDE SODIUM [EP IMPURITY]', 'FT-0654742', 'TOSYLCHLORAMIDE SODIUM [EP MONOGRAPH]', 'Chloramine-T 1000 microg/mL in Acetonitrile', 'EN300-75322', 'sodium chloro[(4-methylphenyl)sulfonyl]azanide', 'D02445', 'D88065', 'Q420695', 'J-008582', 'SR-01000872612-2', 'SR-01000872612-3', 'W-108379', 'Chloramine (T) N-Chloro-4-toluenesulfonamide,sodium salt', 'Z1172235461', 'N-Chloro-p-toluenesulfonamide', 'Chloramine-T', '127-65-1']	204.996427	1.2644	missing	mcebio	pluskal_mce_1D2_G13_id
YWXYYJSYQOXTPL-SLPGGIOYSA-N	YWXYYJSYQOXTPL	O=[N+]([O-])OC1COC2C(O)COC12	O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O	ISOSORBIDE MONONITRATE	"['ISOSORBIDE MONONITRATE', '16051-77-7', 'Isosorbide 5-mononitrate', 'Imdur', 'Corangin', 'Monosorbitrate', 'Monoket', 'Isosorbide 5-nitrate', 'Isosorbide-5-mononitrate', 'Elantan', 'Mononit', 'ISMN', 'ISMO', 'Monosordil', 'Monolong', 'Monopront', 'Nitramin', 'Orasorbil', 'Promocard', 'Sigacora', 'Sorbimon', 'Turimonit', 'Vasdilat', 'Duride', 'Imtrate', 'Ismexin', 'Medocor', 'Monicor', 'Olicard', 'Pertil', 'Uniket', 'Ismox', 'Monodur Durules', 'Mono Corax', 'Monisid', 'Monocord', 'Monocedocard', 'Monosorb', 'Isosorbidi mononitras', 'isosorbide-5-nitrate', '1,4:3,6-Dianhydro-D-glucitol 5-nitrate', 'IS 5-MN', ""Mononitrate d'isosorbide"", 'Iso-5-mononitrate', 'Isosorbidi mononitras [Latin]', 'Mononitrato de isosorbida', 'Monomax', ""Mononitrate d'isosorbide [French]"", 'IS-5-MN', 'AHR-4698', 'Mononitrato de isosorbida [Spanish]', 'IS-5MN', 'Monosorb XL 60', 'D-Glucitol, 1,4:3,6-dianhydro-, 5-nitrate', 'BM 22.145', 'BM-22-145', 'Diluted isosorbide mononitrate', 'NSC-758619', 'CHEBI:6062', 'Monizid', 'DTXSID9023176', '(3R,3aS,6S,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate', '1,4:3,6-dianhydro-5-O-nitro-D-glucitol', 'LX1OH63030', 'vasotrate', 'Epicordin', 'Monoclair', 'Monotrate', 'Olicardin', 'Percorina', 'Edistol', 'Etimonis', 'Isomonat', 'Isomonit', 'Multitab', 'Titarane', 'Conpin', 'Imazin', 'Imodur', 'Isomon', 'Iturol', 'Monis', 'Nitex', 'Plodin', 'IHD', 'MonoSigma', 'Elantan Retard', 'Mono-Sanorania', 'Monoket Retard', 'Elantan Long', 'Imdur Durules', 'Corangin SR', 'Mono Mack', 'Mono-Mack', 'BM-22145', 'Conpin Retardkaps', 'Fem-Mono', 'ISMN Lannacher', 'Monoket OD', 'ISMN Apogepha', 'ISMN Heumann', 'ISMN Basics', 'Pentacard 20', 'BM-22.145', 'Mono Corax Retard', 'DTXCID003176', 'ISMN Hexal', 'ISMN Stada', 'Monocord 20', 'Monocord 40', 'Monolong 40', 'Monolong 60', 'BM 22.145IS 5-MNAHR-4698', 'ISMN Atid', 'Mononit 20', 'Mononit 40', 'Isopen-20', 'Monocord 50 SR', 'Mononit Retard 50', '5-Ismn', 'Imdur 60', 'ISMN AbZ', 'Monit 20', 'ISMN AL', 'Ismo-20', 'MFCD00143462', 'monocinque', 'IS 5MN', '(3r,3as,6s,6ar)-6-hydroxyhexahydrofuro[3,2-b]furan-3-yl nitrate', 'Isosorbide dinitrate isosorbide-5-mononitrate', 'Glucitol, 1,4:3,6-dianhydro-, 5-nitrate, D-', 'ISOSORBIDE MONONITRATE (MART.)', 'ISOSORBIDE MONONITRATE [MART.]', 'AHR 4698', '1,4:3,6-dianhydro-5-O-nitro-D-erythro-hexitol', 'CCRIS 1911', 'Imdur (TN)', 'ISOSORBIDE MONONITRATE (USP IMPURITY)', 'ISOSORBIDE MONONITRATE [USP IMPURITY]', 'Ismo (TN)', 'BM 22-145', 'DILUTED ISOSORBIDE MONONITRATE (USP-RS)', 'DILUTED ISOSORBIDE MONONITRATE [USP-RS]', 'SR-05000001872', 'EINECS 240-197-2', 'UN3251', 'DILUTED ISOSORBIDE MONONITRATE (USP MONOGRAPH)', 'DILUTED ISOSORBIDE MONONITRATE [USP MONOGRAPH]', 'BRN 5851319', 'Leicester', 'ISOSORBIDE DINITRATE, DILUTED IMPURITY C (EP IMPURITY)', 'ISOSORBIDE DINITRATE, DILUTED IMPURITY C [EP IMPURITY]', 'UNII-LX1OH63030', 'NCGC00159334-02', 'isorbide mononitrate', 'isosorbide-mononitrate', '[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate', 'Isosobide-5-mononitrate', '5-Isosorbide mononitrate', 'Isosorbide Mononitrate ER', 'Isosorbide Mononitrate,(S)', 'CHEMBL1311', 'Isosorbide mononitrate [USAN:USP:INN:BAN:JAN]', 'SCHEMBL26781', 'GTPL7052', 'NIOSH/LZ4385560', 'Isosorbide-5-nitrate (IS-5-N)', 'HMS2093K07', 'HMS3715I08', 'Pharmakon1600-01503807', 'HY-B0642', 'ISOSORBIDE MONONITRATE [INN]', 'ISOSORBIDE MONONITRATE [JAN]', 'Tox21_111581', 'ISOSORBIDE MONONITRATE [USAN]', 'NSC758619', 's4633', 'ISOSORBIDE MONONITRATE [VANDF]', 'AKOS005110986', 'AC-8830', 'CCG-213200', 'CS-3495', 'DB01020', 'ISOSORBIDE MONONITRATE [WHO-DD]', 'NSC 758619', 'Isosorbide mononitrate (JP17/USP/INN)', 'NCGC00167981-01', 'NCGC00167981-03', 'D-1,4:3,6-Dianhydroglucitol 5-nitrate', '1,4:3,6-Dianhydrosorbitol 5-mononitrate', 'SBI-0206724.P001', 'CAS-16051-77-7', 'ISOSORBIDE MONONITRATE [ORANGE BOOK]', 'I0403', 'LZ43855600', 'NS00004528', 'C07714', 'D00630', 'W15583', 'AB01563284_01', 'EN300-19636279', 'Q423401', 'SR-05000001872-1', 'SR-05000001872-2', 'W-107977', 'BRD-K82225283-001-01-5', 'Isosobide-5-mononitrate [UN3251]  [Flammable solid]', 'Isosorbide Mononitrate 1.0 mg/ml in Dimethyl Sulfoxide', 'ISOSORBIDE DINITRATE ISOSORBIDE-5-MONONITRATE [MI]', 'Isosorbide 5-Mononitrate (1.0 mg/mL in Dimethyl Sulfoxide)', '[(3R,3aS,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl] nitrate', 'Isosorbide Mononitrate (Isosorbide 5-Nitrate)', 'BB 0261072', 'ISOSORBIDE MONONITRATE', 'Isosorbide mononitrate', '16051-77-7']"	191.042987	-1.2782000000000004	missing	mcebio	pluskal_mce_1D2_G14_id
XTNGUQKDFGDXSJ-ZXGKGEBGSA-N	XTNGUQKDFGDXSJ	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Canagliflozin	['Canagliflozin', '842133-18-0', 'Invokana', 'Canagliflozin anhydrous', 'TA-7284', 'JNJ-28431754', 'JNJ 24831754ZAE', 'Canagliflozin [INN]', 'Canagliflozin hydrate', '(2S,3R,4R,5S,6R)-2-(3-((5-(4-FLUOROPHENYL)THIOPHEN-2-YL)METHYL)-4-METHYLPHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL', 'TA 7284', '1-(Glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene', 'JNJ 28431754', 'CHEBI:73274', '6S49DGR869', '(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol', '(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol', '(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol', 'D-Glucitol,1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, (1S)-', '(1s)-1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-d-glucitol', '(2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol', 'UNII-6S49DGR869', 'MFCD18251436', 'JNJ 24831754AAA', 'JNJ 24831754', 'CANAGLIFLOZIN [MI]', 'MLS006011126', 'SCHEMBL157162', 'CANAGLIFLOZIN [WHO-DD]', 'GTPL4582', 'CHEMBL2048484', 'HSDB 8284', 'AMY3291', 'XTNGUQKDFGDXSJ-ZXGKGEBGSA-N', 'BCPP000303', 'DTXSID601004469', 'JNJ 28431754AAA', 'BDBM50386885', 's2760', 'AKOS025401827', 'BCP9000477', 'CCG-229581', 'CS-0522', 'DB08907', 'KS-1443', 'NCGC00346691-02', '(1S)-1,5-Anhydro-1-c-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol', 'AC-26303', 'HY-10451', 'SMR004702906', 'NS00099376', 'SW219119-1', 'A25050', 'EN300-6733492', 'J-500391', 'Q5030940', 'Z2235801995', '(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methyl-phenyl)-D-glucitol', '(1S)-1,5-ANHYDRO-1-C-(3-((5-(4-FLUOROPHENYL)THIOPHEN-2-YL)METHYL)-4-METHYLPHENYL)-D- GLUCITOL', 'D-Glucitol, 1,5-anhydro-1-C-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-    methylphenyl)-, (1S)-', 'D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4- methylphenyl)-, (1s)-', 'D-GLUCITOL, 1,5-ANHYDRO-1-C-(3-((5-(4-FLUOROPHENYL)-2-THIENYL)METHYL)-4-METHYLPHENYL)-', 'JNJ24831754ZAE; TA 7284;(2S,3R,4R,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol', 'canagliflozin hemihydrate', '928672-86-0', 'Canagliflozin (hemihydrate)', 'Cagliflozin hemihydrate', 'CHEBI:73272', '0SAC974Z85', 'JNJ-24831754-ZAE', 'JNJ-28431754-AAA', '(1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol hemihydrate', 'Canagliflozin hydrate (JAN)', '(2S,3R,4R,5S,6R)-2-(3-((5-(4-Fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol hemihydrate', '(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate', 'D-Glucitol, 1,5-anhydro-1-C-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, hydrate (2:1), (1S)-', 'CANAGLIFLOZIN HYDRATE [JAN]', '(1S)-1,5-Anhydro-1-C-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D- glucitol hemihydrate', 'bis((2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol) hydrate', 'MFCD28975933', 'Canagliflozin [USAN]', 'Canagliflozin [USAN:INN]', 'Canagliflozin Hemihydrate INN', 'UNII-0SAC974Z85', 'Invokana (TN)', 'Canagliflozin (USAN/INN)', 'CANAGLIFLOZIN [VANDF]', 'SCHEMBL681039', 'CHEMBL2103841', 'AMY4197', 'VHOFTEAWFCUTOS-TUGBYPPCSA-N', 'C48H52F2O11S2', 'CANAGLIFLOZIN [ORANGE BOOK]', 'CANAGLIFLOZIN HEMIHYDRATE [MI]', 'AKOS026674130', 'INVOKAMET COMPONENT CANAGLIFLOZIN', 'AC-29556', 'AS-59764', 'CANAGLIFLOZIN HEMIHYDRATE [WHO-DD]', 'CANAGLIFLOZIN COMPONENT OF INVOKAMET', 'S5901', 'D09592', 'EN300-7381414', 'Q47495780', '(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol--water (2/1)', '(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol hydrate (2:1)', '(2S,3R,4R,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol hydrate(2:1)', '(2S,3R,4R,5S,6R)-2-(3-{[5-(4-Fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2H-pyran-3,4,5-triol hemihydrate', '1-(beta-D-glucopyranosyl)-4-methyl-3-[5-(4-fluorophenyl)-2-thienylmethyl]benzene hemihydrate', 'JNJ 28431754 (hemihydrate)', 'Canagliflozin', 'Canagliflozin (hemihydrate)', '928672-86-0']	444.140673	2.36946	both	mcebio	pluskal_mce_1D2_G14_id
YMPALHOKRBVHOJ-UHFFFAOYSA-N	YMPALHOKRBVHOJ	COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1	COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1	Indeglitazar	['Indeglitazar', '835619-41-5', 'PPM 204', 'PPM-204', 'Indeglitazar [USAN]', '3-(5-Methoxy-1-((4-methoxyphenyl)sulfonyl)-1H-indol-3-yl)propanoic acid', 'JMC809G4ZH', 'Indeglitazar (USAN)', '3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid', 'PLX-204', 'Indeglitazar [USAN:INN]', 'UNII-JMC809G4ZH', 'Et1', 'INDEGLITAZAR [INN]', 'INDEGLITAZAR [WHO-DD]', 'SCHEMBL3019199', 'CHEMBL1232583', 'YMPALHOKRBVHOJ-UHFFFAOYSA-N', 'DTXSID301003567', '3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid', 'AKOS040741878', 'CS-6601', 'DB07724', 'SB16525', 'HY-14817', 'MS-26475', 'DB-135652', 'NS00072400', 'D09350', 'G13984', 'Q27096942', '1H-Indole-3-propanoic acid, 5-methoxy-1-((4-methoxyphenyl)sulfonyl)-', '3-[1-(4-Methoxy benzenesulfonyl)-5-methoxy-1H-indol-3-yl]-propionic acid', '3-[5-methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-propionic acid', '3-[5-Methoxy-1-(4-methoxybenzene-1-sulfonyl)-1H-indol-3-yl]propanoato', 'Indeglitazar', 'Indeglitazar', '835619-41-5']	389.093308	1.3967399999999996	both	mcebio	pluskal_mce_1D2_G14_id
ULFUJLFTRWWLPO-UHFFFAOYSA-N	ULFUJLFTRWWLPO	CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1	CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1	ITD-1	"['ITD-1', '1099644-42-4', 'ITD 1', 'ITD1', 'ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate', '(+)-ITD 1', ""4-[1,1'-Biphenyl]-4-yl-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-3-quinolinecarboxylic acid ethyl ester"", ""Ethyl 4-([1,1'-biphenyl]-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate"", '1409968-46-2', 'ethyl 4-(biphenyl-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate', 'ITD-1?', 'SCHEMBL3239096', 'C27H29NO3', 'EX-A551', 'BCP15865', 'BCP29917', 'HB3446', 'MFCD28133391', 's6713', 'AKOS024458480', 'CS-4939', 'ITD-1, (+)-', 'NCGC00347947-01', 'NCGC00347947-06', 'AC-31410', 'AS-16936', 'BI162795', 'DA-47883', 'HY-12704', 'A894955', 'J-690032', ""4-[1,1'-Biphenyl]-4-yl-1,4,5,6,7,8-h exahydro-2,7,7-trimethyl-5-oxo-3-quinolinecarboxyl ic acid ethyl ester"", '6-{(1R)-1-[8-Fluoro-6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H) -one', 'ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate', 'ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate', ""ETHYL 4-{[1,1'-BIPHENYL]-4-YL}-2,7,7-TRIMETHYL-5-OXO-1,4,6,8-TETRAHYDROQUINOLINE-3-CARBOXYLATE"", '(+)-ITD-1', 'FT-0748096', 'J3.518.866E', '2,7,7-Trimethyl-4-(biphenyl-4-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acid ethyl ester', 'ITD-1', 'ITD-1', '1099644-42-4']"	415.214744	5.085970000000005	both	mcebio	pluskal_mce_1D2_G14_id
ZROSUBKIGBSZCG-UHFFFAOYSA-N	ZROSUBKIGBSZCG	CCCc1nccc(-c2nc(-c3ccc(C)cc3)cs2)c1	CCCc1nccc(-c2nc(-c3ccc(C)cc3)cs2)c1	FATOSTATIN	['FATOSTATIN', 'Fatostatin A', '125256-00-0', '2-(2-propylpyridin-4-yl)-4-(p-tolyl)thiazole', '4-(4-methylphenyl)-2-(2-propylpyridin-4-yl)-1,3-thiazole', '4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-propylpyridine', 'CHEMBL1621019', 'MLS000332366', 'SMR000221636', '2-Propyl-4-(4-p-tolyl-thiazol-2-yl)-pyridine', 'Fatostatin;125B11', 'Oprea1_120708', 'SCHEMBL2742732', 'BDBM78179', 'C18H18N2S', 'CHEBI:95052', 'cid_2850562', 'ZROSUBKIGBSZCG-UHFFFAOYSA-N', 'AMY41632', 'BCP20994', 's9785', 'AKOS005434229', 'CS-5810', 'AC-35652', 'BS-15072', 'HY-14452', '2-(2-propyl-4-pyridyl)-4-(p-tolyl)thiazole', 'D84076', '4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)thiazole', 'Q27166821', '2-(2-propyl-4-pyridyl)-4-(p-tolyl)thiazole;hydrobromide', 'Pyridine, 4-[4-(4-methylphenyl)-2-thiazolyl]-2-propyl-', '4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)thiazole;hydrobromide', '4-(4-METHYLPHENYL)-2-(2-PROPYL-4-PYRIDYL)-1,3-THIAZOLE', '4-(4-methylphenyl)-2-(2-propylpyridin-4-yl)-1,3-thiazole;hydrobromide', '125B11', 'STK326446', '298197-04-3', 'Fatostatin (hydrobromide)', 'Fatostatin HBr', 'Fatostatin Hydrobromide', 'Fatostatin A Hydrobromide', '2-(2-Propylpyridin-4-yl)-4-(p-tolyl)thiazole hydrobromide', 'Fatostatin A HBr', '125B11 (hydrobromide)', '298197-04-3 (HBr)', '4-[4-(4-methylphenyl)-2-thiazolyl]-2-propyl-pyridine, hydrobromide', 'FatostatinHydrobromide', '125B11 hydrobromide', 'C18H19BrN2S', 'MLS003593148', 'CHEMBL1455549', 'DTXSID801044314', 'ALBB-033720', 'BCP20908', 'EX-A3587', 'YLA19704', 'HY-14452A', 's8284', 'AKOS024260295', 'Fatostatin A Hydrobromide;Fatostatin A', 'CCG-268352', 'AC-36895', 'AS-58430', 'CS-0028964', 'FT-0668473', 'MLS-0221672.0001', 'A934893', '2-(2-Propylpyridin-4-yl)-4-p-tolylthiazole hydrobromide', '4-[4-(4-Methylphenyl)-2-thiazolyl]-2-propylpyridine hydrobromide', '4-[4-(4-Methylphenyl)-2-thiazolyl]-2-propylpyridine hydrobromide (1:1)', '4-[4-(4-METHYLPHENYL)-1,3-THIAZOL-2-YL]-2-PROPYLPYRIDINE HYDROBROMIDE', 'Pyridine, 4-[4-(4-methylphenyl)-2-thiazolyl]-2-propyl-, hydrobromide (1:1)', 'FATOSTATIN', 'Fatostatin (hydrobromide)', '298197-04-3']	294.11907	4.263560000000004	positive	mcebio	pluskal_mce_1D2_G14_id
MNEODYFHQBZJNQ-ZRDIBKRKSA-N	MNEODYFHQBZJNQ	CCOC(=O)c1c(Nc2ccccc2Cl)oc(C=C2C=Nc3c2cccn3)c1O	CCOC(=O)c1c(Nc2ccccc2Cl)oc(/C=C2\C=Nc3c2cccn3)c1O	Cdc7-IN-1	['Cdc7-IN-1', '1402055-25-7', 'ethyl 2-(2-chloroanilino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate', 'CHEMBL4858113', 'SCHEMBL12968621', 'AKOS040732754', 'HY-101523', 'CS-0021626', 'Cdc7-IN-1', 'Cdc7-IN-1', '1402055-25-7']	409.082934	3.442030000000003	both	mcebio	pluskal_mce_1D2_G14_id
ZKWKNYRAPOSUDO-UHFFFAOYSA-N	ZKWKNYRAPOSUDO	O=C(c1ccc(N2CCOCC2)cc1)N1CCCC(N(Cc2ccccc2)C(=O)CCl)CC1	O=C(c1ccc(N2CCOCC2)cc1)N1CCCC(N(Cc2ccccc2)C(=O)CCl)CC1	BPK-29	['BPK-29', '2143467-62-1', 'BPK 29 pound>>BPK29', 'SCHEMBL20857072', 'BCP31310', 'EX-A4714', 'AKOS040740732', 'HY-122054', 'CS-0081501', 'A937362', 'N-Benzyl-2-chloro-N-(1-(4-morpholinobenzoyl)azepan-4-yl)acetamide', 'N-benzyl-2-chloro-N-[1-(4-morpholin-4-ylbenzoyl)azepan-4-yl]acetamide', 'BPK-29 (hydrochloride)', 'BPK-29 hydrochloride', '2444815-73-8', 'N-benzyl-2-chloro-N-[1-(4-morpholin-4-ylbenzoyl)azepan-4-yl]acetamide;hydrochloride', 'BPK29HCl', 'BCP31317', 'HY-122054A', 'MS-29409', 'CS-0100775', 'BPK29 HCl;BPK 29 HCl;BPK-29 HCl;BPK29 hydrochloride;BPK 29 hydrochloride', 'BPK-29', 'BPK-29 (hydrochloride)', None]	469.21322	3.2954700000000017	missing	mcebio	pluskal_mce_1D2_G14_id
VRBKIVRKKCLPHA-UHFFFAOYSA-N	VRBKIVRKKCLPHA	CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1	CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1	nefazodone	['nefazodone', '83366-66-9', 'Nefazodona', 'Nefazodonum', 'Nefazodonum [Latin]', 'Nefazodona [Spanish]', 'Nefadar', 'UNII-59H4FCV1TF', '1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta2-1,2,4-triazolin-5-one', '59H4FCV1TF', 'Nefazodone (INN)', 'CHEBI:7494', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one', 'CHEMBL623', '1-(3-(4-(3-Chlorpheyl-1-piperazinylpropyl)-3-ethyl-4,5-dihydro-4-(2-phenoxyethyl)-1,2,4-triazol-5-on', 'DTXSID2023357', 'HSDB 8411', 'Nefazodonum (Latin)', 'NEFAZODONE [INN]', 'Nefazodone [INN:BAN]', '1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', '3H-1,2,4-Triazol-3-one, 2,4-dihydro-2-3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-5-ethyl-4-(2-phenoxyethyl)-', '3H-1,2,4-Triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-', '3H-1,2,4-TRIAZOL-3-ONE, 2-(3-(4-(3-CHLOROPHENYL)-1-PIPERAZINYL))PROPYL)-5-ETHYL-2,4-DIHYDRO-4-(2-PHENOXYETHYL)-', 'SMR000550487', 'NCGC00165846-02', 'SR-01000759312', '2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', 'NEFAZODONE [MI]', 'NEFAZODONE [VANDF]', 'NEFAZODONE [WHO-DD]', 'SCHEMBL35089', '2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one', 'MLS001165769', 'MLS001195657', 'BIDD:GT0789', 'DTXCID203357', 'GTPL7247', 'N06AX06', 'VITAMIND2,1ALPHA-HYDROXY-', 'HMS2090D17', 'HMS2231I17', 'HMS3264K04', 'HMS3372C02', 'Pharmakon1600-01502314', 'BCP30990', 'BDBM50069447', 'NSC760344', 'AKOS015907198', 'CCG-213026', 'DB01149', 'Dutonin pound>> Nefadar pound>> Serzone', 'NCGC00165846-01', 'NCGC00165846-03', '2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-[2-(phenyloxy)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one', '3H-1,2,4-triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl))propyl-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-', 'HY-119209', 'CS-0076994', 'NS00002455', 'C07256', 'D08257', 'AB00640019-14', 'AB00640019_15', 'EN300-6733613', 'A840565', 'L001196', 'Q416632', 'SR-01000759312-5', 'BRD-K90789829-003-03-3', '1-(3-(4-(M-CHLOROPHENYL)-1-PIPERAZINYL)PROPYL)-3-ETHYL-4-(2-PHENOXYETHYL)-.DELTA.(SUP 2)-1,2,4-TRIAZOLIN-5-ONE', '1-(3-(4-(M-CHLOROPHENYL)-1-PIPERAZINYL)PROPYL)-3-ETHYL-4-(2-PHENOXYETHYL)-delta(SUP 2)-1,2,4-TRIAZOLIN-5-ONE', '2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one #', '2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one', '3H-1,2,4-Triazol-3-one,2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-', '1-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5(4H)-one', 'FT-0654783', '82752-99-6', 'Nefazodone (hydrochloride)', 'NEFAZODONE HYDROCHLORIDE', 'Nefazodone Hcl', 'Serzone', 'Dutonin', 'Menfazona', 'Rulivan', 'Reseril', 'BMY 13754', '1-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5(4H)-one hydrochloride', 'BMY-13754', 'MJ-13754-1', 'MJ 13,754-1', '2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one hydrochloride', 'CHEBI:7495', 'DTXSID8046088', '27X63J94GR', 'NSC-760344', '1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta(sup 2)-1,2,4-triazolin-5-one monohydrochloride', 'BMY-13754-1', '1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride', '3H-1,2,4-Triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl))propyl)-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-, monohydrochloride', 'DTXCID6026088', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one;hydrochloride', 'SMR000449297', 'CAS-82752-99-6', 'Nefazodone hydrochloride [USAN]', 'UNII-27X63J94GR', 'Serzone (TN)', 'MFCD00935760', 'Nefazodone hydrochloride [USAN:USP]', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride', 'SCHEMBL41119', 'MLS000758241', 'MLS000759458', 'MLS001401457', 'Nefazodone hydrochloride (USP)', 'Nefazodone hydrochloride- Bio-X', 'CHEMBL1200492', 'HY-B1396', 'Tox21_111735', 'Tox21_113574', 'NEFAZODONE HYDROCHLORIDE [MI]', 's5398', 'AKOS015846321', 'Tox21_111735_1', 'AC-1373', 'CCG-100923', 'CS-4860', 'KS-1088', 'NC00173', 'NSC 760344', 'NEFAZODONE HYDROCHLORIDE [MART.]', 'NCGC00165846-04', 'NEFAZODONE HYDROCHLORIDE [USP-RS]', 'NEFAZODONE HYDROCHLORIDE [WHO-DD]', '3H-1,2,4-Triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-, monohydrochloride', 'BN164641', 'FT-0601548', 'NEFAZODONE HYDROCHLORIDE [ORANGE BOOK]', 'D00819', 'NEFAZODONE HYDROCHLORIDE [USP IMPURITY]', 'NEFAZODONE HYDROCHLORIDE [USP MONOGRAPH]', 'T72976', 'EN300-6731074', 'Nefazodone hydrochloride, >=98% (HPLC), solid', 'A840427', 'SR-01000759312-6', 'Q27107509', 'Nefazodone Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Nefazodone hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2-(3-(4-(3-CHLOROPHENYL)-1-PIPERAZINYL)PROPYL)-5-ETHYL-2,4-DIHYDRO-4-(2-PHENOXYETHYL)-3H-1,2,4-TRIAZOL-3-ONE MONOHYDROCHLORIDE', '2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one hydrochloride', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one hydrochloride;Nefazodone HCl', '2-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propyl}-5-ethyl-4-(2-phenoxy-ethyl)-2,4-dihydro-[1,2,4]triazol-3-one hydrochloride', 'BMY-13754; MJ-13754-1', 'nefazodone', 'Nefazodone (hydrochloride)', '82752-99-6']	469.224453	3.5540600000000024	positive	mcebio	pluskal_mce_1D2_G14_id
IAVUBSCVWHLRGE-UXEKTNMQSA-N	IAVUBSCVWHLRGE	O=C1C(=C(O)C=Cc2ccc(O)cc2)C(O)=C(C2OC(CO)C(O)C(O)C2O)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O	O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Hydroxysafflor Yellow A	['Hydroxysafflor Yellow A', 'Safflomin A', '78281-02-4', 'HSYA', 'HI7O919OYZ', '146087-19-6', '(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione', 'Hydroxy safflor yellow A', '2,5-Cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-', 'UNII-HI7O919OYZ', 'SCHEMBL21315816', 'CHEBI:139030', 'DTXSID801031226', 'HY-N0567', 's9061', 'AKOS037514823', 'CCG-270235', 'CCG-270236', 'CS-4544', '1ST40276', 'PD087332', 'W-201291', '2,4-Di-b-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2,5-cyclohexadien-1-one', '2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)]-2,5-cyclohexadien-1-one', '2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-prop-2-en-1-yl)]cyclohexa-2,5-dien-1-one', '2,5-CYCLOHEXADIEN-1-ONE, 2,4-DI-.BETA.-D-GLUCOPYRANOSYL-3,4,5-TRIHYDROXY-6-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-', '2-Hydroxy-4-(&#x20ac;-3-(4-hydroxyphenyl)acryloyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy, AldrichCPR', 'MFCD08435942', '855782-18-2', 'Safflomin A; HSYA', 'Hydroxysafflor Yellow A', 'Hydroxysafflor yellow A', '78281-02-4']	612.169035	-4.91981999999999	both	mcebio	pluskal_mce_1D2_G14_id
KEEWIHDTSNESJZ-ZJHVPRRPSA-N	KEEWIHDTSNESJZ	COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3O2)cc1	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1	Isosakuranin	['Isosakuranin', '491-69-0', '(2S)-5-Hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one', '(S)-5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one', 'CHEMBL4550017', 'CHEBI:168532', 'DTXSID601317830', 'HY-N4296', 'AKOS037515034', 'FS-8002', 'CS-0032665', 'F82188', 'Q63409258', '(2S)-5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one', '(2S)-Poncirenin', 'Isosakuranin', 'Isosakuranin', '491-69-0']	448.136947	-1.6730599999999984	both	mcebio	pluskal_mce_1D2_G14_id
KUPPZVXLWANEJJ-UXPPPGSFSA-N	KUPPZVXLWANEJJ	CC=C(C)C(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C	C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	BREVILIN A	['BREVILIN A', '16503-32-5', '6-O-angeloylplenolin', 'Brevelin A', 'EKT624Z4TZ', '6-O-angeloylprenolin', '2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, (2Z)-', '(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno(6,5-b)furan-4-yl (2Z)-2-methyl-2-butenoate', '2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, (2Z)-', '(3S,3AR,4S,4AR,7AR,8R,9AR)-3,4A,8-TRIMETHYL-2,5-DIOXO-3H,3AH,4H,7AH,8H,9H,9AH-AZULENO[6,5-B]FURAN-4-YL (2Z)-2-METHYLBUT-2-ENOATE', '[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate', 'Ambros-2-en-12-oic acid, 6alpha,8beta-dihydroxy-4-oxo-, 12,8-lactone, 2-methylcrotonate, (Z)-', 'UNII-EKT624Z4TZ', 'CHEMBL2262842', 'DTXSID801318484', 'HY-N2959', 'AKOS032948665', 'NCGC00385048-01', 'AC-34175', 'MS-25328', 'CS-0023593', 'E80569', 'AMBROS-2-EN-12-OIC ACID, 6.ALPHA.,8.BETA.-DIHYDROXY-4-OXO-, 12,8-LACTONE, 2-METHYLCROTONATE, (Z)-', '2-Butenoic acid,2-methyl-,(3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-ylester, (2Z)-', 'BREVILIN A', 'Brevilin A', '16503-32-5']	346.178024	2.843300000000001	missing	mcebio	pluskal_mce_1D2_G15_id
QKOWACXSXTXRKA-UHFFFAOYSA-N	QKOWACXSXTXRKA	O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1c(O)ccc(Cl)c1	O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1c(O)ccc(Cl)c1	202821-81-6	['202821-81-6', 'BMS-191011', '3-(5-Chloro-2-hydroxybenzyl)-5-(4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2(3H)-one', 'BMS 191011', 'Bms-a', 'LW7MXS978N', '1,3,4-Oxadiazol-2(3H)-one, 3-((5-chloro-2-hydroxyphenyl)methyl)-5-(4-(trifluoromethyl)phenyl)-', '1,3,4-Oxadiazol-2(3H)-one, 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-', '3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2(3H)-one', '3-(5-Chloro-2-hydroxybenzyl)-5-(4-(trifluoromethyl)-phenyl)-1,3,4-oxadiazol-2(3H)-one', '3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one', 'UNII-LW7MXS978N', 'C16H10ClF3N2O3', '3-(5-Chloro-2-Hydroxybenzyl)-5-[4-(Trifluoromethyl)Phenyl]-1,3,4-Oxadiazol-2(3H)-One', '3-((5-chloro-2-hydroxyphenyl)methyl)-5-(4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2(3h)-one', 'CHEMBL45349', 'SCHEMBL5752911', 'CHEBI:93672', 'DTXSID70174141', 'HMS3269L09', 'HMS3413P11', 'HMS3677P11', 'AMY36546', 'EX-A4811', 'HB1043', 'MFCD09753285', 'AKOS015998625', 'NCGC00167822-01', 'AC-36591', 'AS-16423', 'DB-356477', 'HY-108593', 'CS-0029268', 'W18687', 'J-013172', 'BRD-K95609758-001-01-1', 'Q27165366', '213190-46-6', '3-[(5-Chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2( 3H)-one', '202821-81-6', 'BMS-191011', '202821-81-6']	370.033205	3.8774400000000018	negative	mcebio	pluskal_mce_1D2_G15_id
KXMZDGSRSGHMMK-VWLOTQADSA-N	KXMZDGSRSGHMMK	Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2	Nc1nc(Nc2cc3c(cc2)CC[C@H](N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2	Bemcentinib	['Bemcentinib', '1037624-75-1', 'R428', 'BGB324', 'BGB-324', 'R-428', 'Bemcentinib (GMP)', 'Bemcentinib [USAN]', '0ICW2LX8AS', 'BemcentinibR428BGB324)', 'CS-1046', 'HY-15150', 'QC-11751', '(S)-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-(7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-1,2,4-triazole-3,5-diamine', 'CHEMBL3809489', 'W-5845', 'SYN-1131', 'KB-80319', '1H-1,2,4-Triazole-3,5-diamine, 1-(6,7-dihydro-5H-benzo(6,7)cyclohepta(1,2-C)pyridazin-3-yl)-N3-((7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl)-', '1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine', 'R 428', 'UNII-0ICW2LX8AS', 'SYN1131', 'Q8U', 'Bemcentinib (R428)', 'BEMCENTINIB [INN]', 'Bemcentinib (USAN/INN)', 'BEMCENTINIB [WHO-DD]', 'SCHEMBL1639904', 'GTPL10478', 'BGB 324', 'DTXSID70673109', 'KXMZDGSRSGHMMK-VWLOTQADSA-N', '1H-1,2,4-Triazole-3,5-diamine, 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5Hbenzocyclohepten- 2-yl]-;1H-1,2,4-Triazole-3,5-diamine, 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5Hbenzocyclohepten- 2-yl]-', 'AMY16774', 'BCP21180', 'EX-A1720', 'BDBM50172079', 'HY-15150G', 'NSC824183', 's2841', 'WHO 10631', 'AKOS032947237', 'R428 (BGB324)', 'DB12411', 'NSC-824183', 'NCGC00386665-07', 'AC-28444', 'AS-16270', 'CS-0899175', 'NS00072622', 'D11438', 'A856079', 'Q27236818', 'BGB324; BGB-324; BGB 324; R 428; R-428; Bemcentinib', '1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine', '1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-(7-(S)-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-yl)-1H-1,2,4-triazole-3,5-diamine', '1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl]-1H-1,2,4-triazole-3,5-diamine;BGB324 ; BGB-324 ; BGB 324;R428 (BGB324; Bemcentinib)', '1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine', '1-{3,4-DIAZATRICYCLO[9.4.0.0(2),?]PENTADECA-1(11),2(7),3,5,12,14-HEXAEN-5-YL}-N3-[(7S)-7-(PYRROLIDIN-1-YL)-6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-2-YL]-1,2,4-TRIAZOLE-3,5-DIAMINE', 'Bemcentinib intermediate', 'R428; BGB324', 'Bemcentinib', 'Bemcentinib', '1037624-75-1']	506.290643	2.9513000000000016	positive	mcebio	pluskal_mce_1D2_G15_id
BTYSIDSTHDDAJW-LCYFTJDESA-N	BTYSIDSTHDDAJW	Cn1cccc1C=C1C(=O)NC(=O)c2ccccc12	Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc12	BYK204165	['BYK204165', '1104546-89-5', 'BYK 204165', '4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione', '(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione', 'PARP Inhibitor XIV', 'RT-017290', 'CHEMBL4303397', 'SCHEMBL22022391', 'BDBM27496', 'HMS3414B15', 'HMS3678B15', 'AKOS024457779', 'AKOS040759288', 'BYK-204165', 'HY-108632', 'CS-0029350', 'BYK204165, >=98% (HPLC)', 'PARP Inhibitor XIV - CAS 1104546-89-5', 'J-002431', '4-(1-Methyl-1H-pyrrol-2-ylmethylene)-4H-isoquinoline-1,3-dione', '(4Z)-4-[(1-methyl-1H-pyrrol-2-yl)methylidene]-1,2,3,4-tetrahydroisoquinoline-1,3-dione', '(4Z)-4-[(1-methyl-1H-pyrrol-2-yl)methylidene]isoquinoline-1,3(2H,4H)-dione', 'MFCD12912397', 'BYK204165', 'BYK204165', '1104546-89-5']	252.089878	1.67157	positive	mcebio	pluskal_mce_1D2_G15_id
OUKWLRHRXOPODD-UHFFFAOYSA-N	OUKWLRHRXOPODD	COc1c(OCCCN2CCCCC2)cc2nc(N3CCCN(C(C)C)CC3)nc(NC3CCN(C4CCCCC4)CC3)c2c1	COc1c(OCCCN2CCCCC2)cc2nc(N3CCCN(C(C)C)CC3)nc(NC3CCN(C4CCCCC4)CC3)c2c1	UNC0646	['UNC0646', '1320288-17-2', 'UNC 0646', 'N-(1-cyclohexylpiperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-amine', 'UNC-0646', 'CHEMBL1829304', '4-Quinazolinamine, N-(1-cyclohexyl-4-piperidinyl)-2-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-6-methoxy-7-[3-(1-piperidinyl)propoxy]-', 'N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine', '(1-CYCLOHEXYL-PIPERIDIN-4-YL)-[2-(4-ISOPROPYL-[1,4]DIAZEPAN-1-YL)-6-METHOXY-7-(3-PIPERIDIN-1-YL-PROPOXY)-QUINAZOLIN-4-YL]-AMINE', 'N-(1-Cyclohexyl-4-piperidinyl)-2-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinamine', 'N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]-2-[4-(propan-2-yl)-1,4-diazepan-1-yl]quinazolin-4-amine', 'C36H59N7O2', 'N-(1-CYCLOHEXYLPIPERIDIN-4-YL)-2-(4-ISOPROPYL-1,4-DIAZEPAN-1-YL)-6-METHOXY-7-[3-(PIPERIDIN-1-YL)PROPOXY]QUINAZOLIN-4-AMINE', 'Z5F4D95Y7J', 'SCHEMBL16569051', 'CHEBI:124924', 'DTXSID901025975', 'BCP08634', 'EX-A2318', 'VCC28817', 'BDBM50353131', 'HB1423', 'MFCD22378486', 'AKOS024458104', 'NCGC00189144-01', 'AC-36027', 'AS-75236', 'HY-13807', 'J-006105', 'Q27215236', 'N-(1-Cyclohexyl-4-piperidinyl)-2-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-6 -methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolin amine', 'N-(1-cyclohexyl-4-piperidinyl)-6-methoxy-7-[3-(1-piperidinyl)propoxy]-2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-quinazolinamine', 'A13194', 'UNC0646', 'UNC0646', '1320288-17-2']	621.473024	3.9082400000000046	positive	mcebio	pluskal_mce_1D2_G15_id
VOVZXURTCKPRDQ-CQSZACIVSA-N	VOVZXURTCKPRDQ	O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CCC(O)C2)nc1	O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1	asciminib	['asciminib', '1492952-76-7', 'ABL-001', 'ABL001', 'ABL001-NX', 'Asciminib free base', 'NVP-ABL001', 'Example 9', 'Asciminib [USAN]', 'L1F3R18W77', 'UNII-L1F3R18W77', '(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide', '1492952-76-7 (free base)', '3-Pyridinecarboxamide, N-(4-(chlorodifluoromethoxy)phenyl)-6-((3R)-3-hydroxy-1-pyrrolidinyl)-5-(1H-pyrazol-3-yl)-', '3-Pyridinecarboxamide, N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3R)-3-hydroxy-1-pyrrolidinyl]-5-(1H-pyrazol-3-yl)-', 'N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide', 'asciminibum', 'AY7', 'N-(4-(CHLORODIFLUOROMETHOXY)PHENYL)-6-((3R)-3-HYDROXYPYRROLIDIN-1-YL)-5-(1H-PYRAZOL-3-YL)PYRIDINE-3-CARBOXAMIDE', 'N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3r)-3-hydroxypyrrolidin-1-yl]-5-(1h-pyrazol-3-yl)pyridine-3-carboxamide', 'ASCIMINIB [INN]', 'Asciminib (ABL001)', 'Asciminib (USAN/INN)', 'ASCIMINIB [WHO-DD]', 'GTPL8962', 'CHEMBL4208229', 'SCHEMBL15388306', 'TQP0925', 'EX-A3030', 'BDBM50459091', 'NSC789925', 's8555', 'AKOS032944882', 'AT30330', 'CCG-269232', 'compound 1 [PMID: 30137981]', 'CS-7655', 'DB12597', 'NSC-789925', '(R)-N- (4-(chlorodifluoromethoxy)phenyl)- 6-(3- hydroxypyrrolidin-1- yl)-5- (1H-pyrazol- 5-yl)nicotinamide', 'BA166957', 'BS-15538', 'HY-104010', 'NS00073443', 'D11403', 'A910986', 'Q27074535', '(R)-N-(4-(Chloro difluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide', '(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-3-yl)nicotinamide', 'N-(4-(CHLORODIFLUOROMETHOXY)PHENYL)-6-((3R)-3- HYDROXYPYRROLIDIN-1-YL)-5-(1H-PYRAZOL-3-YL)PYRIDINE- 3-CARBOXAMIDE', 'asciminib', 'Asciminib', '1492952-76-7']	449.106624	1.80454	both	mcebio	pluskal_mce_1D2_G15_id
VJGGHXVGBSZVMZ-QIZQQNKQSA-N	VJGGHXVGBSZVMZ	O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cc(Cl)ccc1	O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cc(Cl)ccc2)[C@H](O)C[C@@H]1O	cloprostenol	['cloprostenol', '(+)-Cloprostenol', '54276-21-0', '40665-92-7', 'Racemic cloprostenol', 'Cloprostenolum', 'Oestrophane', 'Dalmazin', 'Estrophan', 'Estrophane', 'R-Cloprostenol', 'Dalmaprost D', 'D-Cloprostenol', '(+-)-Cloprostenol', '(+/-)-Cloprostenol', 'Cloprostenol, (+)-', 'ICI 80996', 'EINECS 255-028-8', 'Cloprostenolum [INN-Latin]', '52EJR3Y9IN', 'UNII-4208238832', 'CHEMBL37853', 'DTXSID7048372', 'CLOPROSTENOL, (+/-)-', '(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid', 'Cloprostenolum (INN-Latin)', '(Z)-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5Z)-', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (5Z)-', 'Oestrophan', 'Estrofan', '15-epi Cloprostenol', 'CLOPROSTENOL [INN]', 'Cloprostenol [INN:BAN]', 'UNII-52EJR3Y9IN', 'Dalmazin (veterinary)', 'cloprostenol-(+/-)', 'CLOPROSTENOL [MI]', 'BSPBio_001579', 'SCHEMBL123595', 'GTPL1894', 'DTXCID3028346', 'DTXSID50860575', 'CHEBI:177470', 'HMS1791O21', 'HMS1989O21', 'HMS3402O21', 'HMS3648H06', '16-(m-Chlorophenoxy)-17,18,19,20-tetranorprostaglandin F2alpha', 'EX-A3213', 'BDBM50085910', 'AKOS015964975', 'AC-6104', 'CS-7779', 'DB11507', 'IDI1_034049', 'NCGC00161343-01', 'NCGC00161343-02', 'NCGC00161343-03', '(+-)-(Z)-7-((1R*,2R*,3R*,5S*)-2-((E)-(3R*)-4-(3-Chlorophenoxy-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptensaeure', '1ST11380', 'AC-24773', 'MS-27481', 'HY-107381', 'SR-01000946503', 'SR-01000946503-1', '(+)-16-m-chlorophenoxy tetranor Prostaglandin F2alpha', 'BRD-K17850764-001-02-6', 'BRD-K17850764-236-03-6', 'BRD-K17850764-236-08-5', 'Q27076117', '16-(M-CHLOROPHENOXY)-17,18,19,20-TETRANORPROSTAGLANDIN F2.ALPHA.', '(+/-)-(Z)-7-((1R*,2R*,3R*,5S*)-2-((E)-(3R*)-4-(M-CHLOROPHENOXY)-3-HYDROXY-1-BUTENYL)-3,5-DIHYDROXYCYCLOPENTYL)-5-HEPTENOIC ACID', '(Z)-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoicacid', '(Z)-7-{(1R,2R,3R,5S)-2-[(E)-(R)-4-(3-Chloro-phenoxy)-3-hydroxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl}-hept-5-enoic acid', '100786-10-5', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (5Z)-rel-', '5-HEPTENOIC ACID, 7-((1R,2R,3R,5S)-2-((1E,3S)-4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTEN-1-Y))-3,5-DIHYDROXYCYCLOPENTYL)- (5Z)-REL-', '5-Heptenoic acid, 7-(2-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (1-alpha-(Z),2-beta-(1E,3R*),3-alpha,5-alpha)- (+-)-', '5-HEPTENOIC ACID, 7-(2-(4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTENYL)-3,5-DIHYDROXYCYCLOPENTYL)-, (1A(Z),2B(1E,3R*),3.ALPHA.,5.ALPHA.),- (+/-)-', '7-{2-[4-(3-Chloro-phenoxy)-3-hydroxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl}-hept-5-enoic acid', 'REL-(5Z)-7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTEN-1-YL)-3,5-DIHYDROXYCYCLOPENTYL)-5-HEPTENOIC ACID', '54276-22-1', '55028-72-3', 'Cloprostenol sodium salt', 'Cloprostenol sodium', '(+)-Cloprostenol sodium', '62561-03-9', 'Estrumate', 'D-Cloprostenol sodium salt', 'Sodium (Z)-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', '(+)-Cloprostenol (sodium salt)', '(+/-)-Cloprostenol sodium salt', 'Cloprostenol sodium, (+)-', 'DTXSID1046500', '81129I41BJ', '886SAV9675', 'ICI 80,996', 'Planate', 'sodium;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate', 'Sodium;(Z)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate', 'Estroplan', 'Sodium cloprostenol', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, sodium salt (1:1), (5Z)-', 'NCGC00165774-02', 'Cloprostenol sodium [USAN]', 'UNII-886SAV9675', 'Cloprostenol sodium [USAN:USP]', 'EINECS 259-439-3', 'MFCD05863539', 'D-Cloprostenol sodium', 'SCHEMBL28242', 'MLS000028831', 'BML2-G09', 'CHEMBL1520583', 'DTXCID9026500', 'UNII-81129I41BJ', 'HMS1361O21', 'HMS2235O09', 'HMS3268J10', 'HMS3413C18', 'AMY30120', 'CLOPROSTENOL SODIUM [MART.]', 'EX-A1351', 'Tox21_112261', 'CLOPROSTENOL SODIUM [USP-RS]', 'AKOS015967190', 'AKOS024457034', 'AC-6102', 'CLOPROSTENOL SODIUM [GREEN BOOK]', 'NCGC00159550-01', '(+-)-Sodium (Z)-7-((1R*,2R*,3R*,5S*)-2-((E)-(3R*)-4-(m-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoate', 'AC-25916', 'CLOPROSTENOL SODIUM [USP IMPURITY]', 'SMR000058871', 'CLOPROSTENOL SODIUM [USP MONOGRAPH]', 'CAS-55028-72-3', '(+)-16-m-chlorophenoxy tetranor PGF2alpha', 'C75577', 'A850969', 'J-524247', 'J-524252', '16-(m-Chlorophenoxy)-tetranor- prostaglandin F2alpha,sodium salt', '(+/-)-SODIUM (Z)-7-((1R*,2R*,3R*,5S*)-2-((E)-(3R*)-4-(M-CHLOROPHENOXY)-3-HYDROXY-1-BUTENYL)-3,5-DIHYDROXYCYCLOPENTYL)-5-HEPTENOATE', '(5Z)-rel-7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-5-heptenoic acid monosodium salt', '(Z)-7-[2beta-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-butenyl]-3alpha,5alpha-dihydroxycyclopentan-1alpha-yl]-5-heptenoic acid sodium salt', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, monosodium salt, (5Z)-rel-', '5-HEPTENOIC ACID, 7-((1R,2R,3R,5S)-2-((1E,3S)-4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTEN-1-Y))-3,5-DIHYDROXYCYCLOPENTYL)-, SODIUM SALT (1:1),(5Z)-REL-', '5-HEPTENOIC ACID, 7-(2-(4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTENYL)-3,5-DIHYDROXYCYCLOPENTYL)-, (1A(Z),2B(1E,3R*),3.ALPHA.,5.ALPHA.)-, SODIUM SALT, (+/-)-', '5-Heptenoic acid, 7-(2-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (1alpha(Z),2beta(1E,3R*),3alpha,5alpha)-, sodium salt, (+-)-', '5-Heptenoic acid, 7-(2-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, monosodium salt, (1alpha(Z),2beta(1E,3R*),3alpha,5alpha)-(+-)-', 'Sodium (1alpha(Z),2beta(1E,3R*),3alpha,5alpha)-(1)-7-(2-(4-(3-chlorophenoxy)-3-hydroxybut-1-enyl)-3,5-dihydroxycyclopentyl)hept-5-enoate', 'Sodium (E)-7-((1R,2R,3R,5S)-2-((R,E)-3-(3-Chlorophenoxy)-3-hydroxyprop-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', 'Sodium (Z)-rel-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', 'Sodium(Z)-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', 'ICI 80996 sodium salt', 'cloprostenol', 'Cloprostenol sodium salt', '55028-72-3']	424.165266	2.7325900000000014	negative	mcebio	pluskal_mce_1D2_G15_id
IIBYAHWJQTYFKB-UHFFFAOYSA-N	IIBYAHWJQTYFKB	CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	bezafibrate	['bezafibrate', '41859-67-0', 'Bezalip', 'Cedur', 'Bezafibrat', 'Befizal', 'Bezafibrato', 'Bezafibratum', 'Sklerofibrat', 'Azufibrat', 'Bezatol', 'Bezatol SR', 'Bezafibratum [INN-Latin]', 'Bezafibrato [INN-Spanish]', 'BM-15.075', 'LO 44', 'BM 15075', 'Bezatol SR (TN)', 'BF-759', 'CCRIS 9085', 'BM-15075', 'BM 15.075', '2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid', 'EINECS 255-567-9', '2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid', 'NSC-758174', 'UNII-Y9449Q51XH', 'BRN 4267656', 'Difaterol', 'DTXSID3029869', 'CHEBI:47612', '2-[4-[2-(4-Chlorobenzamido)ethyl]phenoxy]-2-methylpropanoic acid', 'Y9449Q51XH', 'Propanoic acid, 2-(4-(2-((4-chlorobenzoyl)amino)ethyl)phenoxy)-2-methyl-', '2-(4-(2-(4-Chlorobenzamido)ethyl)phenoxy)-2-methylpropanoic acid', 'MLS000028533', 'CHEMBL264374', 'DTXCID909869', 'durabezur', 'Reducterol', 'Bezabeta', 'Bezacur', 'Bezamerck', 'Eulitop', 'Solibay', 'Lipox', 'Bezafibrat PB', 'Beza-Lande', 'Beza-Puren', 'Regadrin B', '2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid', 'Propanoic acid, 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-', 'MFCD00078970', 'NSC 758174', 'BM15075', 'NCGC00016850-01', 'SMR000058298', 'Bezafibrate 100 microg/mL in Acetonitrile', 'Bezafibrato [Spanish]', 'Bezalip Retard', 'CAS-41859-67-0', '2-(4-{2-[(4-chlorobenzoyl)amino]ethyl}phenoxy)-2-methylpropanoic acid', 'Bezafibratum (INN-Latin)', '2-(4-{2-[(4-chlorophenyl)formamido]ethyl}phenoxy)-2-methylpropanoic acid', 'Bezafibrato (INN-Spanish)', 'Propionic acid, 2-(4-(2-((4-chlorobenzoyl)amino)ethyl)phenoxy)-2-methyl-', 'BEZAFIBRATE (MART.)', 'BEZAFIBRATE [MART.]', 'BEZAFIBRATE (EP MONOGRAPH)', 'BEZAFIBRATE [EP MONOGRAPH]', '2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID', 'SR-01000000106', '2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid', 'Bezalip SR', 'Bezafibrate,(S)', 'Bezafibrate [USAN:INN:BAN:JAN]', 'PEM', 'Prestwick_724', 'BENAFIBRATE', 'Spectrum_001443', '-2-methylpropanoic acid', 'Opera_ID_376', 'BEZAFIBRATE [MI]', 'Prestwick0_000378', 'Prestwick1_000378', 'Prestwick2_000378', 'Prestwick3_000378', 'Spectrum2_000922', 'Spectrum3_001500', 'Spectrum4_000325', 'Spectrum5_001079', 'Spectrum5_001967', 'BEZAFIBRATE [INN]', 'BEZAFIBRATE [JAN]', 'BEZAFIBRATE [USAN]', 'SCHEMBL16299', 'BEZAFIBRATE [WHO-DD]', 'BSPBio_000535', 'BSPBio_001314', 'BSPBio_003119', 'KBioGR_000034', 'KBioGR_000669', 'KBioSS_000034', 'KBioSS_001923', 'MLS001148205', 'Bezafibrate, >=98%, solid', 'DivK1c_000092', 'SPECTRUM1502046', 'SPBio_000824', 'SPBio_002456', 'BPBio1_000589', 'GTPL2668', 'BDBM28701', 'Bezafibrate (JP17/USAN/INN)', 'HMS500E14', 'KBio1_000092', 'KBio2_000034', 'KBio2_001923', 'KBio2_002602', 'KBio2_004491', 'KBio2_005170', 'KBio2_007059', 'KBio3_000067', 'KBio3_000068', 'KBio3_002619', '2-[4-[2-(4-Chlorobenzamido)ethyl]phenoxy]isobutyric Acid', 'C10AB02', 'NINDS_000092', 'Bio2_000034', 'Bio2_000514', 'HMS1361B16', 'HMS1569K17', 'HMS1791B16', 'HMS1921H16', 'HMS1989B16', 'HMS2089F04', 'HMS2092B12', 'HMS2096K17', 'HMS2233E22', 'HMS3261D21', 'HMS3369B13', 'HMS3402B16', 'HMS3650K22', 'HMS3652M22', 'HMS3713K17', 'Pharmakon1600-01502046', 'BCP03700', 'HY-B0637', 'Tox21_110645', 'Tox21_301845', 'Tox21_500500', 'CCG-39683', 'NSC758174', 's4159', 'AKOS005107743', 'Tox21_110645_1', 'AB03023', 'AC-6817', 'BCP9000398', 'DB01393', 'HS-0040', 'LP00500', 'SB17361', 'SDCCGSBI-0051715.P003', 'IDI1_000092', 'IDI1_033784', 'NCGC00016850-02', 'NCGC00016850-03', 'NCGC00016850-04', 'NCGC00016850-05', 'NCGC00016850-06', 'NCGC00016850-07', 'NCGC00016850-08', 'NCGC00016850-09', 'NCGC00016850-10', 'NCGC00016850-11', 'NCGC00016850-12', 'NCGC00016850-15', 'NCGC00016850-25', 'NCGC00023317-03', 'NCGC00023317-04', 'NCGC00023317-05', 'NCGC00023317-06', 'NCGC00023317-07', 'NCGC00023317-08', 'NCGC00255376-01', 'NCGC00261185-01', 'BB166159', 'Bezafibrate, analytical reference material', 'BCP0726000153', 'SBI-0051715.P002', 'DB-238976', '2-(4-(2-(4-chlorobenzamido)ethyl)phenoxy)', 'AB00052265', 'B3346', 'NS00000219', 'SW196871-4', 'D01366', 'D70191', 'AB00052265-15', 'AB00052265_16', 'AB00052265_17', 'EN300-18539646', 'Q577387', 'SR-01000000106-3', 'SR-01000000106-4', 'SR-01000000106-5', 'W-106291', 'BRD-K46018455-001-06-0', 'BRD-K46018455-001-17-7', 'SR-01000000106-10', 'Bezafibrate, European Pharmacopoeia (EP) Reference Standard', '2-(4-(2-parachlorobenzamidoethyl)phenoxy)-2-methylpropionic acid', '2-[4-[2-(4-chlorobezamide)ethyl]phenoxy]-2-methylpropanoic acid', '2-[4-(2-{[(4-chlorophenyl)carbonyl]amino}ethyl)phenoxy]-2-methylpropanoic acid', '1219802-74-0', 'FT-0622617', 'BF; 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl propanoic acid', 'bezafibrate', 'Bezafibrate', '41859-67-0']	361.108086	2.9826700000000006	both	mcebio	pluskal_mce_1D2_G15_id
WZHCOOQXZCIUNC-UHFFFAOYSA-N	WZHCOOQXZCIUNC	CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1	CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1	cyclandelate	['cyclandelate', '456-59-7', 'Cyclomandol', 'Cyclolyt', 'Cyclospasmol', 'Perebral', 'Ciclospasmol', 'Cyclergine', 'Spasmocyclon', 'Spasmocyclone', 'Capilan', 'Clandilon', 'Saiclate', 'Sancyclan', 'Sepyron', 'Spasmione', 'Arto-espasmol', '3,3,5-Trimethylcyclohexyl mandelate', '3,5,5-Trimethylcyclohexyl mandelate', 'Ciclandelato', 'Cyclobral', 'Novodil', 'Natil', '3,5,5-Trimethylcyclohexyl amygdalate', 'Cyclandelatum', 'Cyclandelatum [INN-Latin]', 'Ciclandelato [INN-Spanish]', 'Mandelic Acid 3,3,5-Trimethylcyclohexyl Ester', 'BS 572', '3,3,5-trimethylcyclohexyl 2-hydroxy-2-phenylacetate', 'Spasmocyclon (3m)', '(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate', 'Mandelic acid, 3,3,5-trimethylcyclohexyl ester', '3,5,5-Trimethylcyclohexanol, mandelic acid ester', 'NSC-758910', 'CHEBI:3988', 'DTXSID4022862', '3,3,5-Trimethylcyclohexanol alpha-phenyl-alpha-hydroxyacetate', '3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate', '4139O1OAY2', 'Benzeneacetic acid, .alpha.-hydroxy-, 3,3,5-trimethylcyclohexyl ester', 'NCGC00159506-02', 'Pericyclon', 'Hacosan', 'Lisospasm', 'Eparan', 'Cyclandelic acid', 'Rythmol [Vasodilator]', 'HSDB 3046', 'EINECS 207-271-6', 'mandelic', 'UNII-4139O1OAY2', 'Benzeneacetic acid, alpha-hydroxy-, 3,3,5-trimethylcyclohexyl ester', 'Cyclandelate [USP:INN:BAN:JAN]', 'MFCD00056623', 'alpha-Hydroxybenzeneacetic acid 3,3,5-trimethylcyclohexyl ester', 'Cyclandelate (>85%)', 'CYCLANDELATE [MI]', 'CYCLOSPASMOL (TN)', 'CYCLANDELATE [INN]', 'CYCLANDELATE [JAN]', 'CYCLANDELATE [HSDB]', 'SCHEMBL5123', 'CYCLANDELATE [VANDF]', 'CYCLANDELATE [MART.]', 'CYCLANDELATE [USP-RS]', 'CYCLANDELATE [WHO-DD]', 'Cyclandelate (JAN/USP/INN)', 'DTXCID402862', '(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenyl-acetate', 'CHEMBL1480987', 'HMS3264K11', 'HMS3652B09', 'Pharmakon1600-01505082', 'CYCLANDELATE [USP IMPURITY]', 'HY-B1170', 'Tox21_111725', 'NSC758910', 's4189', 'ZINC00000189', 'ZINC00405331', 'ZINC00968262', 'AKOS015902290', 'CCG-213926', 'CS-4770', 'DB04838', 'KS-5317', 'NSC 758910', 'NCGC00159506-03', 'NCGC00159506-05', 'NCGC00159506-06', 'CAS-456-59-7', 'SBI-0207036.P001', 'M0821', 'NS00004986', 'SW220003-1', 'D00286', 'D91389', 'AB01563218_01', 'AB01563218_02', 'A913217', 'EN300-17956492', 'SR-01000872740', '3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate #', 'Q1147309', 'SR-01000872740-1', '1,5-cis-3,3,5-Trimethylcyclohexyl 2-hydroxy-2-phenyl acetate', '.alpha.-Hydroxybenzeneacetic acid 3,3,5-trimethylcyclohexyl ester', '3,3,5-Trimethylcyclohexanol .alpha.-phenyl-.alpha.-hydroxyacetate', 'FT-0735837', 'cyclandelate', 'Cyclandelate', '456-59-7']	276.172545	3.4232900000000024	missing	mcebio	pluskal_mce_1D2_G15_id
UCAGLBKTLXCODC-UHFFFAOYSA-N	UCAGLBKTLXCODC	NS(=O)(=O)c1ccc(C(=O)O)cc1	NS(=O)(=O)c1ccc(C(=O)O)cc1	4-Sulfamoylbenzoic acid	['4-Sulfamoylbenzoic acid', 'Carzenide', '138-41-0', '4-Carboxybenzenesulfonamide', '4-(Aminosulfonyl)benzoic acid', 'Benzoic acid, 4-(aminosulfonyl)-', 'p-Carboxybenzenesulfonamide', 'Carzenid', 'Dirnate', 'p-Sulfamoylbenzoic acid', 'p-Sulfamylbenzoic acid', 'Benzoic acid p-sulfamide', 'Carzenide [INN]', 'p-Sulfonamidobenzoic acid', '4-Aminosulfonylbenzoic acid', 'Benzoic acid 4-sulfamide', 'BENZOIC ACID, p-SULFAMOYL-', 'NSC22976', 'NSC 22976', 'NSC-22976', '4-sulfamolybenzoic acid', 'CHEMBL414', '30Z5HQB5A4', 'DTXSID1045089', 'Carzenide (INN)', 'MFCD00007938', 'NSC683540', 'NCGC00013287-06', 'NCGC00013287-07', 'DTXCID9025089', '4-Sulfamoylbenzoesaeure', '4-Sulfamylbenzoic acid', 'Carzenidum', 'Carzenida', '4-Sulfamoyl-benzoic acid', 'Carzenidum [INN-Latin]', 'Carzenida [INN-Spanish]', 'CAS-138-41-0', '4-Sulfamidobenzoic acid', 'SR-01000000114', 'EINECS 205-327-4', 'BRN 1875393', 'UNII-30Z5HQB5A4', '4SO', '4-sulamoylbenzoic acid', 'CARZENIDE [MI]', 'Maybridge1_002385', '4-Carboxyphenylsulfonamide', '4-sulphamoyl-benzoic acid', 'Benzoic Acid deriv. 31', 'p-Aminosulfonylbenzoic acid', 'CARZENIDE [MART.]', '4-carboxy-benzenesulfonamide', 'Cambridge id 5121815', 'CARZENIDE [WHO-DD]', 'NCIStruc1_000566', 'NCIStruc2_000413', 'p-Aminosulfonyl-benzoic Acid', 'Oprea1_448551', '4-carboxybenzenesulfonamide 1', 'Para-Carboxybenzenesulfonamide', 'JMC52646 Compound 23', 'MLS000069605', 'DivK1c_001137', 'SCHEMBL312419', '4-Carboxybenzenesulfonamide (4-Sulfamoylbenzoic acid)', '4-Sulfamoylbenzoic acid, 97%', 'BDBM4703', 'JMC522226 Compound 22', 'JMC523116 Compound 22', 'P-SULFAMOYL-BENZOIC ACID', 'HMS548E09', 'UCAGLBKTLXCODC-UHFFFAOYSA-', '4-(Aminosulfonyl)benzoic acid #', 'CHEBI:177418', 'HMS2234G21', 'HMS3264O07', 'HMS3369M14', 'Pharmakon1600-01504505', 'HY-B0989', 'NCI22976', 'Tox21_110021', 'BBL011102', 'CCG-38010', 'NCGC00013287', 'NSC758886', 's4556', 'STK802346', 'AKOS000144547', 'aromatic/heteroaromatic sulfonamide 23', 'Carzenide(4-Aminosulfonylbenzoic acid)', 'Tox21_110021_1', 'CS-4482', 'NSC-683540', 'NSC-758886', 'SB78174', 'CDS1_000097', 'NCGC00013287-02', 'NCGC00013287-03', 'NCGC00013287-04', 'NCGC00013287-05', 'NCGC00021607-03', 'NCGC00021607-04', 'AS-14571', 'NCI60_001869', 'SMR000059013', 'SBI-0054135.P002', 'AM20060310', 'EU-0033692', 'NS00024481', 'EN300-16248', 'D09322', 'AB00384334_11', 'SR-01000000114-2', 'SR-01000000114-3', 'SR-01000000114-4', 'W-108229', 'BRD-K09295674-001-08-0', 'Q27255987', 'Z53021532', 'F0347-1766', 'InChI=1/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)', 'p-carboxybenzene sulfonamide', 'BB 0237911', 'FT-0619469', 'A16430', '4-Sulfamoylbenzoic acid', 'Carzenide', '138-41-0']	201.009579	-0.1305199999999998	negative	mcebio	pluskal_mce_1D2_G15_id
IPWKIXLWTCNBKN-UHFFFAOYSA-N	IPWKIXLWTCNBKN	Cc1ncc([N+](=O)[O-])n1CC(O)CCl	Cc1ncc([N+](=O)[O-])n1CC(O)CCl	Ornidazole	['Ornidazole', '16773-42-5', 'Tiberal', 'Ro 7-0207', 'Ornidazolum', 'Madelen', '1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', '1-(3-Chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole', 'Ornidazol', '1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol', 'NSC 95075', 'Ro-70207', '1-(2-Hydroxy-3-chloropropyl)-2-methyl-5-nitroimidazole', 'CHEBI:75176', 'alpha-(Chloromethyl)-2-methyl-5-nitroimidazole-1-ethanol', 'alpha-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol', 'NSC-95075', '1H-Imidazole-1-ethanol, alpha-(chloromethyl)-2-methyl-5-nitro-', '1H-Imidazole-1-ethanol, .alpha.-(chloromethyl)-2-methyl-5-nitro-', 'MLS000028628', '62XCK0G93T', 'alpha-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol', 'DTXSID4045420', 'NSC95075', 'MFCD00057960', '.alpha.-(Chloromethyl)-2-methyl-5-nitroimidazole-1-ethanol', 'SMR000058726', 'Imidazole-1-ethanol, .alpha.-(chloromethyl)-2-methyl-5-nitro-', 'RO-7-0207', '1-chloro-3-(2-methyl-5-nitro-1-imidazolyl)-2-propanol', 'DTXCID2025420', 'Ornidal', 'Ornidazole [USAN:INN]', 'Ornidazol [INN-Spanish]', 'Ornidazolum [INN-Latin]', '(R)-Ornidazole', 'CCRIS 9030', 'SR-01000000256', 'EINECS 240-826-0', 'BRN 0614299', 'UNII-62XCK0G93T', 'Ornidazole,(S)', 'NCGC00016723-01', 'Prestwick_584', 'CAS-16773-42-5', '1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol', 'ORNIDAZOLE [MI]', 'ORNIDAZOLE [INN]', 'alpha-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol [German]', 'Opera_ID_1555', 'Ornidazole (USAN/INN)', 'Prestwick0_000164', 'Prestwick1_000164', 'Prestwick2_000164', 'Prestwick3_000164', '(.+/-.)-Ornidazole', 'ORNIDAZOLE [USAN]', 'ORNIDAZOLE [MART.]', 'NCIOpen2_006374', 'ORNIDAZOLE [WHO-DD]', 'SCHEMBL43039', 'BSPBio_000027', '5-23-05-00072 (Beilstein Handbook Reference)', 'MLS001424188', 'SPBio_001948', 'Ornidazole, analytical standard', 'BPBio1_000031', 'CHEMBL1449676', '1-chloro-3-(2-methyl-5-nitro-imidazol-1-yl)propan-2-ol', 'IPWKIXLWTCNBKN-UHFFFAOYSA-N', 'HMS1568B09', 'HMS2051D22', 'HMS2093J22', 'HMS2095B09', 'HMS2234L22', 'HMS3373M17', 'HMS3393D22', 'HMS3652C03', 'HMS3712B09', 'Imidazole-1-ethanol, alpha-(chloromethyl)-2-methyl-5-nitro-', 'Pharmakon1600-01505981', 'BCP12975', 'BCP13382', 'BCP34382', 'HY-B0508', 'Tox21_110582', 'BDBM50247904', 'NSC759295', 's3121', 'AKOS005111039', 'AKOS015894928', 'Tox21_110582_1', 'AB02333', 'AC-2025', 'AM86682', 'CCG-101064', 'CCG-213587', 'DB13026', 'NC00314', 'NSC-759295', 'NCGC00018275-02', 'NCGC00018275-05', 'AS-12121', 'SBI-0206881.P001', 'AB00513814', 'FT-0630433', 'NS00004561', 'O0417', 'SW196758-4', 'D05274', 'AB00383044_14', 'AB00383044_15', 'EN300-6731079', 'A810899', 'Ornidazole Levo-;Ornidazole Impurity 7;Levornidazole', 'Q-201520', 'Q2358146', 'SR-01000000256-3', 'SR-01000000256-4', 'BRD-A42759514-001-03-1', 'BRD-A42759514-001-09-8', 'Z1269240018', '.alpha.-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol', '1-chloro-3-(2-methyl-5-nitro-1N-imidazol-1-yl)propan-2-ol', '.alpha.-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol', '1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol #', 'Ornidazole,1(3-chloro-2-hydroxypropyl)-2-methyl-5-nitro imidazole', 'Ornidazole, (R)-;(R)-1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', 'BBL005302', 'STK629340', 'Ornidazole', 'Ornidazole', '16773-42-5']	219.041069	0.2641	negative	mcebio	pluskal_mce_1D2_G16_id
NSFFHOGKXHRQEW-DVRIZHICSA-N	NSFFHOGKXHRQEW	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(nc(cc3C(C)O)C(=O)OC4C)C2O)n1)C(N)=O	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(nc(cc3C(C)O)C(=O)OC4C)C2O)n1)C(N)=O	thiostrepton	['thiostrepton', 'Bryamycin', 'Thiactin', '1393-48-2', 'SR-05000001899', 'Prestwick2_000522', 'SCHEMBL25847', 'BSPBio_002468', 'SPECTRUM1505111', 'CHEMBL410968', 'NSFFHOGKXHRQEW-DVRIZHICSA-N', 'HMS1569J05', 'HMS2093I06', 'Pharmakon1600-01505111', 'NSC759821', 'AKOS026750174', 'CCG-213336', 'NSC-759821', 'NCGC00096010-01', 'NCGC00096010-02', 'SBI-0206784.P001', 'NS00011841', 'AB01563039_01', 'SR-05000001899-1', 'SR-05000001899-3', 'SR-05000001899-4', 'thiostrepton', 'Thiostrepton', '1393-48-2']	1663.492352	0.1173800000000077	missing	mcebio	pluskal_mce_1D2_G16_id
SIXLXDIJGIWWFU-UHFFFAOYSA-N	SIXLXDIJGIWWFU	Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O	Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O	PYRITINOL	"['PYRITINOL', 'Pyrithioxin', '1098-97-1', 'Pyrithioxine', 'Encefabol', 'Piritinol', 'Bonol', 'Epocan', 'Pyridoxine disulfide', 'Dipyridoxolyldisulfide', 'Vitamin B6 disulfide', 'Biocefalin', 'Pyridoxine-5-disulfide', 'Pyrithioxine [JAN]', ""5,5'-(Disulfanediylbis(methylene))bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)"", 'AK5Q5FZH2R', 'NSC-759229', ""4-Pyridinemethanol, 3,3'-[dithiobis(methylene)]bis[5-hydroxy-6-methyl-"", '5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol', 'Pyritinol (INN)', 'Pyrithioxine (JAN)', 'Pyritioxine', 'PYRITINOL [INN]', 'Piritinolo [DCIT]', 'Piritinolo', 'Pyritinolum', 'Piritinol [INN-Spanish]', 'Pyritinolum [INN-Latin]', ""4-Pyridinemethanol, 3,3'-(dithiobis(methylene))bis(5-hydroxy-6-methyl-"", ""5,5'-[Dithiobis(methylene)]bis[4-(hydroxymethyl)-2-methylpyridin-3-ol]"", 'Pyritinol [INN:BAN:DCF]', 'NCGC00166140-01', 'EINECS 214-150-1', 'UNII-AK5Q5FZH2R', ""5,5'-(disulfanediyldimethanediyl)bis[4-(hydroxymethyl)-2-methylpyridin-3-ol]"", 'PYRITINOL [MI]', 'PYRITINOL, Pyrithioxin', ""3,3'-(Dithiobis(methylene))bis(5-hydroxy-6-methyl-4-pyridinemethanol)"", ""4-Pyridinemethanol, 3,3'-(dithiodimethylene)bis(5-hydroxy-6-methyl-"", 'PYRITINOL [WHO-DD]', 'MLS004712044', 'SCHEMBL150551', 'CHEMBL488093', 'Pyrithioxin, analytical standard', 'DTXSID3048362', 'CHEBI:135554', 'HMS3264M15', 'HMS3886M13', 'Pharmakon1600-01505762', 'HY-B0910', ""3,3'-(Dithiodimethylene)bis(5-hydroxy-6-methyl-4-pyridinemethanol)"", 'BBL028281', 'MFCD00151477', 'NSC759229', 's5141', 'STK801801', ""5,5'-Disulfanediylbis(methylene)bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)"", 'AKOS005066380', 'CCG-213980', 'DB13084', 'NSC 759229', '5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methyl-pyridin-3-ol', 'AC-12193', 'AS-13595', 'SMR001550535', 'SBI-0207045.P001', 'DB-050233', 'NS00010168', 'P2250', 'C71346', 'D02160', 'AB00375835_02', 'A802103', 'Q416361', 'SR-01000872772', 'SR-01000872772-1', 'W-108702', 'BRD-K82181219-001-01-9', 'Bis(4-hydroxymethyl-5-hydroxy-6-methyl-3-pyridylmethyl)disulfide', ""5,5'-(dithiodimethylene) bis[3-hydroxy-4-hydroxymethyl-2-methylpyridine]"", ""5,5'-(dithiodimethylene)bis[3-hydroxy-4-hydroxymethyl-2-methylpyridine]"", ""5,5'-[Disulfanediylbis(methylene)]bis[4-(hydroxymethyl)-2-methyl-3-pyridinol]"", '4-(hydroxymethyl)-5-[[[4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methyldisulfanyl]methyl]-2-methyl-pyridin-3-ol', '5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinol', 'Bonifen', 'Pyrithioxine hydrochloride', 'FT-0674240', '10049-83-9', 'Pyrithioxin (dihydrochloride)', 'Pyrithioxin dihydrochloride', 'Pyrithioxin hydrochloride', 'DTXSID1046550', 'DTXCID9026550', 'Pyritinol dihydrochloride;Pyridoxine disulfide dihydrochloride;Vitamin B6 disulfide dihydrochloride', 'CAS-10049-83-9', 'Pyritinoldihydrochlorid', 'SCHEMBL1171682', 'CHEMBL2355482', 'HY-B0910A', 'CHEBI:192445', 'BCP13440', 'Tox21_112335', 's4730', 'AKOS022172353', 'Tox21_112335_1', 'CS-4614', 'NCGC00166140-02', '5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride', 'AC-30215', 'AS-76138', 'FT-0761746', 'F85229', 'Pyrithioxin dihydrochloride, analytical standard', 'Q-201650', ""5,5'-[dithiodi(methylene)]bis[4-(hydroxymethyl)-2-methylpyridin-3-ol] dihydrochloride"", ""5,5'-disulfanediylbis(methylene)bis(4-(hydroxymethyl)-2-methylpyridin-3-ol) dihydrochloride"", '5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride', 'Pyritinol dihydrochloride; Pyridoxine disulfide dihydrochloride; Vitamin B6 disulfide dihydrochloride', 'PYRITINOL', 'Pyrithioxin (dihydrochloride)', '10049-83-9']"	368.086449	1.3177599999999994	both	mcebio	pluskal_mce_1D2_G16_id
SNBUBQHDYVFSQF-HIFRSBDPSA-N	SNBUBQHDYVFSQF	COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21	CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21	cefmetazole	['cefmetazole', '56796-20-4', 'Cefmetazolo', 'Cefmetazolum', 'Cefmetazolum [INN-Latin]', 'Cefmetazolo [INN-Spanish]', '(6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CHEBI:3489', 'U-72791', '3J962UJT8H', '(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-', '56796-20-4 (free)', '(6R,7S)-7-(2-((Cyanomethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((cyanomethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-cis)-', 'SKF 83088', 'CS 1170', '(6R,7S)-7-{2-[(cyanomethyl)sulfanyl]acetamido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'U 72791', 'Cefmetazole (USP/INN)', 'EINECS 260-384-2', 'BRN 0634647', 'UNII-3J962UJT8H', 'Cefmetazole [USAN:USP:INN]', 'Cefmetazolesodium', '(6R,7S)-7-[2-[(Cyanomethyl)thio]acetamido]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CefmetaZole, 95%', 'CEFMETAZOLE [MI]', 'Prestwick0_000700', 'Prestwick1_000700', 'Prestwick2_000700', 'Prestwick3_000700', 'CEFMETAZOLE [INN]', 'CEFMETAZOLE [USAN]', 'Epitope ID:116204', 'CEFMETAZOLE [VANDF]', 'CEFMETAZOLE [MART.]', 'CS 1170;SKF 83088;U 72791;U 72791a', 'Lopac0_000266', 'BSPBio_000859', 'CEFMETAZOLE [USP-RS]', 'CEFMETAZOLE [WHO-DD]', 'SCHEMBL147832', 'SPBio_002780', 'BPBio1_000945', 'CEFMETAZOLE SODIUM [JAN]', 'CHEMBL1201195', 'DTXSID7022756', 'GTPL12215', 'SNBUBQHDYVFSQF-HIFRSBDPSA-N', 'CEFMETAZOLE [USP IMPURITY]', 'CEFMETAZOLE [USP MONOGRAPH]', 'BCP11998', 'HY-B1595', 'BDBM50350471', 'MFCD00865068', 'AKOS015896219', 'DB00274', 'SDCCGSBI-0050254.P002', '(6R,7S)-7-({[(cyanomethyl)thio]acetyl}amino)-7-(methyloxy)-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-(2-((Cyanomethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, sodium salt', 'AC-13154', 'BS-42476', '2,6-DIFLUORO-4-METHOXYACETOPHENONE', 'CS-0013513', 'NS00011557', 'C08103', 'D00910', 'A831178', 'EN300-19766367', '-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'J-700159', 'Q5057238', '(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia', '(6R,7S)-7-(2-(cyanomethylthio)acetamido)-7-methoxy-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[[2-(cyanomethylthio)-1-oxoethyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[2-(cyanomethylsulfanyl)ethanoylamino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-{[(cyanomethyl)sulfanyl]acetamido}-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid', '56796-39-5', 'Cefmetazole (sodium)', 'CEFMETAZOLE SODIUM', 'Zefazone', 'CEFMETAZOLE SODIUM SALT', 'Cefmetazon', 'CMZ sodium', 'CS 1170 sodium', 'SKF 83088 sodium', 'Sodium cefmetazole', 'cefmetazone', 'CHEBI:3490', 'Metafar', 'U-72791A', '37Y9VR4W7A', 'DTXSID5045590', 'NSC-758171', 'CMZ', 'Sodium (6R,7S)-7-(2-((cyanomethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'sodium;(6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'DTXCID3025590', 'Zefazone In Plastic Container', 'U 72791A', 'UNII-37Y9VR4W7A', 'Prestwick_21', 'NCGC00017120-01', 'Zefazone (TN)', 'Sodium (6R,7S)-7-(2-((cyanomethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium (6R,7S)-7-[2-[(cyanomethyl)thio]acetamido]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Cefmetazole sodium [USAN:USP:JAN]', 'CAS-56796-39-5', 'MFCD00214260', 'Epitope ID:116656', 'MLS000028660', 'SCHEMBL193751', 'CHEMBL1201118', 'Cefmetazole sodium (JP17/USP)', 'CEFMETAZOLE SODIUM [USAN]', 'CEFMETAZOLE SODIUM [VANDF]', 'HMS1570K21', 'HMS2097K21', 'HMS2230G19', 'HMS3260F14', 'HMS3714K21', 'CEFMETAZOLE SODIUM [MART.]', 'BCP11979', 'CEFMETAZOLE SODIUM [WHO-DD]', 'HY-B1257', 'Tox21_110788', 'Tox21_500266', 'CEFMETAZOLE SODIUM SALT [MI]', 'AKOS025392167', 'Tox21_110788_1', 'CCG-220700', 'CCG-221570', 'CS-4966', 'KS-1415', 'LP00266', 'NSC 758171', 'CEFMETAZOLE SODIUM [ORANGE BOOK]', 'NCGC00023016-07', 'NCGC00093724-01', 'NCGC00260951-01', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((cyanomethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, monosodium salt, (6R-cis)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((cyanomethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, sodium salt, (6R-cis)-', 'CEFMETAZOLE SODIUM [USP MONOGRAPH]', 'SMR000058923', 'sodium (6R,7S)-7-(2-(cyanomethylthio)acetamido)-7-methoxy-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium (6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CS-1170; SKF-83088', 'C3029', 'EU-0100266', 'C 6048', 'C-2472', 'C08104', 'C75664', 'D00911', 'A831179', 'Q27106105', 'Cefmetazole sodium salt, Antibiotic for Culture Media Use Only', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((((CYANOMETHYL)THIO)ACETYL)AMINO)-7-METHOXY-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, MONOSODIUM SALT, (6R-CIS)', 'Sodium (6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanyl', 'sodium 6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate', 'cefmetazole', 'Cefmetazole (sodium)', '56796-39-5']	471.04533	-0.8363299999999985	missing	mcebio	pluskal_mce_1D2_G16_id
WNTYBHLDCKXEOT-UHFFFAOYSA-N	WNTYBHLDCKXEOT	CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1	CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1	ACETOPHENAZINE	['ACETOPHENAZINE', '2751-68-0', 'Acetophenazinum', 'Acetophenazine [INN]', '1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone', 'CHEBI:2401', 'Acephenazinum', '8620H6K4QH', 'Acetophenazina', '1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone', 'Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-', 'Acetophenazinum [INN-Latin]', 'Acetophenazina [INN-Spanish]', '1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one', 'Ethanone, 1-[10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-10H-phenothiazin-2-yl]-', 'NCGC00181120-01', 'UNII-8620H6K4QH', '1-(10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)ethanone', '10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone', 'Ketone, 10-(3-(4-(2-hydroxyethyl-1-piperazinyl)propyl)phenothiazin-2-yl methyl', 'ACETOPHENAZINE [MI]', 'CHEMBL1085', 'SCHEMBL94266', 'ACETOPHENAZINE [VANDF]', 'ACETOPHENAZINE [WHO-DD]', 'DTXSID2022547', 'BDBM82475', 'WNTYBHLDCKXEOT-UHFFFAOYSA-N', 'NSC_17676', 'DB01063', 'Ketone, 10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]phenothiazin-2-yl methyl', 'NCGC00181120-02', 'TS-09225', 'CAS_5714-00-1', 'HY-116916', 'CS-0066801', 'NS00046140', 'C06807', '5-(HYDROXYMETHYL)-3-PYRIDINYLBORONICACID', 'EN300-19767181', 'L000816', 'Q4673284', '1-(10-(3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl)-10H-phenothiazin-2-yl)ethanone #', 'FT-0744314', '5714-00-1', 'Acetophenazine (dimaleate)', 'Acetophenazine maleate', 'Acetophenazine dimaleate', 'Tindal', 'Tindal maleate', 'Sch 6673', 'Phentoxate', 'Tindala', 'Acetophazine maleate', '3P5HNU5JTC', 'SC 8806', 'ACEPHENAZINE DIMALEATE', 'Acetophenazine maleate [USAN]', 'CHEBI:2402', 'DTXSID7047851', 'SCH-6673', 'NSC-70600', 'NSC-169180', '(Z)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone', '2-Acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleate', '1-(2-Hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleate', '10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleate', '10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleate (1:2) (salt)', 'Acetophenazine maleate (USAN)', 'Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z) 2-butenedioate (1:2) (salt)', 'NSC169180', 'UNII-3P5HNU5JTC', 'Acetophenazine maleate [USAN:USP]', '10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]phenothiazin-2-yl methyl ketone maleate (1:2) (salt)', 'EINECS 227-202-3', 'NSC 70600', 'Tindal (TN)', 'NSC 169180', 'SCHEMBL123789', 'CHEMBL2360079', 'DTXCID3027829', 'HY-B1262', 'Tox21_112730', 'ACETOPHENAZINE DIMALEATE [MI]', 'ACETOPHENAZINE MALEATE [VANDF]', 'ACETOPHENAZINE MALEATE [MART.]', 'ACETOPHENAZINE MALEATE [WHO-DD]', '1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)ethanone', 'Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z)-2-butenedioate (1:2) (salt)', 'MS-30934', 'CAS-5714-00-1', 'ACETOPHENAZINE MALEATE [ORANGE BOOK]', 'CS-0013048', 'D00788', 'Q27105654', '1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone; maleic acid', '2-Acetyl-10-(3-(4-(2-hydroxyethyl)piperazinyl)propyl)-10H-phenothiazine dimaleate', 'Ketone, 10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl, dimaleate', '1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone di[(2Z)-but-2-enedioate]', 'Ethanone, 1-[10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-10H-phenothiazin-2-yl]-, (2Z)-2-butenedioate (1:2) (salt)', 'Ketone, 10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl, maleate (1:2) (salt)', 'ACETOPHENAZINE', 'Acetophenazine (dimaleate)', '5714-00-1']	411.198048	2.459950000000001	positive	mcebio	pluskal_mce_1D2_G16_id
NPUZIGSOEWMFKK-UHFFFAOYSA-N	NPUZIGSOEWMFKK	O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1	O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1	BROMINDIONE	['BROMINDIONE', '1146-98-1', 'Bromophenindione', 'Fluidane', 'Haldinone', 'Halinone', 'p-Bromindione', '2-(p-Bromophenyl)-1,3-indandione', '2-(4-bromophenyl)indene-1,3-dione', '1H-Indene-1,3(2H)-dione, 2-(4-bromophenyl)-', 'Bromindionum', 'p-Bromphenylindandione', '2-(4-Bromophenyl)-1,3-indandione', '2-(4-Bromophenyl)-1H-indene-1,3(2H)-dione', 'Fluidane;Halinone', '1,3-Indandione, 2-(p-bromophenyl)-', 'M.G. 2555', 'OQZ7BND2QN', '2-(4-Bromofenil)-1,3-indandione', 'NSC-759118', 'DTXSID8046244', 'MFCD00087378', 'NCGC00160590-01', 'DTXCID6026244', 'Bromindiona', '2-p-Bromophenylindandione', 'Bromindionum [INN-Latin]', 'Bromindiona [INN-Spanish]', 'CAS-1146-98-1', 'Bromindione [USAN:INN:BAN]', 'SR-01000078264', 'UNII-OQZ7BND2QN', '2-(4-Bromophenyl)indan-1,3-dione', 'HL 255', 'MG 2555', 'BRN 1878512', 'Circladin', '2-(4-Bromofenil)-1,3-indandione [Italian]', '2-(4-bromophenyl)-2,3-dihydro-1H-indene-1,3-dione', 'BROMINDIONE [MI]', 'BROMINDIONE [INN]', 'Bromindione (USAN/INN)', 'BROMINDIONE [USAN]', 'MLS001195122', 'SCHEMBL309223', 'CHEMBL288496', 'CHEBI:135274', 'NPUZIGSOEWMFKK-UHFFFAOYSA-N', 'HMS2093H17', 'HMS2864B20', 'Pharmakon1600-01505414', 'HY-B0917', '2-(p-Bromophenyl)indan-1,3-dione', 'Tox21_111919', '2-(p-Bromophenyl)-1,3-indanedione', 'HL-255', 'NSC759118', 'AKOS001483155', 'Tox21_111919_1', 'CCG-103151', 'MG-2555', 'NSC 759118', 'NCGC00160590-03', 'Indane-1,3-dione, 2-(4-bromophenyl)-', 'MS-24339', 'SMR000554436', 'SY347791', 'SBI-0206853.P001', 'NS00123838', 'D03164', 'F85191', 'AB00823776_07', '2-(4-Bromophenyl)-1H-indene-1,3(2H)-dione #', 'J-003124', 'SR-01000078264-1', 'SR-01000078264-3', 'Q27285793', 'Bromindione-[d4]', 'FT-0663613', 'Fluidane; Halinone', 'BROMINDIONE', 'Bromindione', '1146-98-1']	299.978592	3.447770000000002	missing	mcebio	pluskal_mce_1D2_G16_id
QRZAKQDHEVVFRX-UHFFFAOYSA-N	QRZAKQDHEVVFRX	O=C(O)Cc1ccc(-c2ccccc2)cc1	O=C(O)Cc1ccc(-c2ccccc2)cc1	felbinac	"['felbinac', '4-BIPHENYLACETIC ACID', '5728-52-9', 'Traxam', '4-Biphenylylacetic acid', 'Dolinac', 'Napageln', 'biphenyl-4-ylacetic acid', '4-Carboxymethylbiphenyl', '2-(4-phenylphenyl)acetic acid', 'p-Biphenylylacetic acid', ""[1,1'-Biphenyl]-4-acetic acid"", 'p-Biphenylacetic acid', 'Seltouch', 'LJC 10,141', '4-Biphenylaceticacid', 'Acetic acid, (4-biphenylyl)-', 'CL 83544', 'LY 61017', ""(1,1'-Biphenyl)-4-acetic acid"", 'Biphenyl-4-yl-acetic acid', 'L-141', 'NSC 16284', '2-(biphenyl-4-yl)acetic acid', ""2-([1,1'-biphenyl]-4-yl)acetic acid"", 'LJC-10141', 'MFCD00004351', 'NSC-16284', '(Biphenyl-4-yl)acetic acid', 'CL-83544', 'CL 83,544', 'MLS000069466', '94WNJ5U8L7', 'DTXSID0045389', 'CHEBI:31597', ""[1,1'-Biphenyl]-4-ylacetic acid"", 'Ly-61017', 'NCGC00016660-01', 'SMR000059071', 'CAS-5728-52-9', 'Felbinacum [Latin]', 'Felbinaco [Spanish]', 'DTXCID8025389', 'Felbinacum', 'Felbinaco', 'Biphenyl-4-acetic acid', ""2-{[1,1'-biphenyl]-4-yl}acetic acid"", 'Felbinac [USAN:INN:BAN:JAN]', 'EINECS 227-233-2', 'BRN 1211592', 'UNII-94WNJ5U8L7', 'Dolonac', 'Flexfree', 'Ledergel', 'Napagel', 'Selspot', 'Sumilu', 'L 141', 'Zenol EXUM', 'Felbinac (TN)', 'BP4', 'Dolinac (TN)', 'BPAA', 'EMEC', '4-biphenyl acetic acid', '4-biphenyl-acetic acid', 'FELBINAC [USAN]', 'Opera_ID_534', 'FELBINAC [INN]', 'FELBINAC [JAN]', 'FELBINAC [MI]', '4-biphenylyl acetic acid', '4-phenylphenylacetic acid', 'Prestwick0_000893', 'Prestwick1_000893', 'Prestwick2_000893', 'Prestwick3_000893', ""(4'-biphenyl)acetic acid"", 'FELBINAC [WHO-DD]', 'Oprea1_058748', 'SCHEMBL26084', 'BSPBio_000706', '4-Biphenylacetic acid, 98%', 'SPBio_002915', ""4-[l,l'biphenyl]ylacetic acid"", 'BPBio1_000778', 'CHEMBL413965', 'Felbinac (JP17/USAN/INN)', 'FELBINAC [EP MONOGRAPH]', ""1,1'-biphenyl-4-ylacetic acid"", 'HFN-310', 'BDBM223312', 'HMS1570D08', 'HMS2097D08', 'HMS3714D08', 'Pharmakon1600-01506160', 'BCP18699', 'CS-D1194', 'HY-B0641', 'NSC16284', 'Tox21_110549', 'AR1730', 'NSC760372', 's3685', 'AKOS000119696', 'Felbinac; (Biphenyl-4-yl)acetic acid', 'Tox21_110549_1', ""[1,1'-Biphenyl]-4-ylacetic acid #"", 'AC-8104', 'AS-2883', 'CCG-213621', 'CS-8026', 'DB07477', 'NSC-760372', 'NCGC00016660-02', 'NCGC00016660-03', 'NCGC00016660-04', 'NCGC00016660-06', 'AB00384278', 'B1278', 'FT-0602170', 'FT-0617678', 'NS00008983', 'EN300-20102', 'B-2700', 'D01675', 'AB00384278_14', 'SR-01000003008', 'Q3742067', 'SR-01000003008-2', 'BRD-K91740057-001-16-4', 'F2191-0076', 'Felbinac, European Pharmacopoeia (EP) Reference Standard', 'Z104476858', 'biphenyl-4acetic acid', '(Biphenyl-4-yl)acetic aci', 'STK387569', 'DB-022648', 'felbinac', 'Felbinac', '5728-52-9']"	212.08373	2.5459700000000005	missing	mcebio	pluskal_mce_1D2_G16_id
UFAHZIUFPNSHSL-MRVPVSSYSA-O	UFAHZIUFPNSHSL	CCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	levocarnitine-propionate	['levocarnitine-propionate', 'Tocris-0611', 'CHEMBL1516469', 'SCHEMBL12137155', 'NCGC00024684-01', 'AB01563332_01', '119793-66-7', 'Levocarnitine propionate (hydrochloride)', 'Levocarnitine propionate hydrochloride', '(R)-Propionyl Carnitine Chloride', 'Dromos', 'Levocarnitine propionate HCl', 'ST 261', 'Propionyl-L-Carnitine hydrochloride', 'Propionyl L-carnitine hydrochloride', 'Propionyl-L-carnitine, HCl', 'ST-261', 'NSC-759826', '(-)-Propionylcarnitine', '12FW2YBF04', 'Levocarnitine propionate hydrochloride [USAN]', '[(2R)-3-carboxy-2-propanoyloxypropyl]-trimethylazanium;chloride', '(2R)-3-Carboxy-N,N,N-trimethyl-2-(propanoyloxy)propan-1-aminium chloride', '1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-, chloride (1:1), (2R)-', '1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-, chloride, (R)-', 'Levocarnitine propionate hydrochloride (USAN)', 'Propionyl-L-Carnitine HCl', 'Propionyl L-Carnitine HCL', 'Levocarnitine  propionate hydrochloride', 'UNII-12FW2YBF04', 'MFCD00274137', 'L-Propionylcarnitine chloride;ST-261', 'Dromos (TN)', 'Levocarnitine  propionate hydrochloride [USAN]', 'L-Propionylcarnitine chloride', 'CHEMBL2107420', 'DTXSID4057897', 'HMS3264F18', 'Pharmakon1600-01505730', 'HY-B0932', '[(2R)-4-hydroxy-4-oxo-2-propanoyloxybutyl]-trimethylazanium chloride', 'HB4035', 'NSC759826', 'AKOS015892857', 'CCG-213540', 'NSC 759826', 'AC-26448', 'AS-13701', 'D04713', 'J-004199', 'LEVOCARNITINE PROPIONATE HYDROCHLORIDE [MART.]', 'LEVOCARNITINE PROPIONATE HYDROCHLORIDE [WHO-DD]', 'Q27251412', '[(2R)-3-carboxy-2-(propanoyloxy)propyl]trimethylazanium chloride', '(2R)-3-carboxy-N,N,N-trimethyl-2-(propanoyloxy)propan-1-aminium  chloride', '1-Propanaminium,  3-carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-,  chloride, (R)-', 'L-Propionylcarnitine chloride; ST-261', 'levocarnitine-propionate', 'Levocarnitine propionate (hydrochloride)', '119793-66-7']	218.138685	0.4891000000000001	positive	mcebio	pluskal_mce_1D2_G16_id
ICMGLRUYEQNHPF-UHFFFAOYSA-N	ICMGLRUYEQNHPF	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	urapidil	['urapidil', '34661-75-1', 'Ebrantil', 'Eupressyl', 'Mediatensyl', 'Uraprene', '6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil', 'NSC 310405', 'B-66256', '6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione', 'NSC-310405', 'A78GF17HJS', '6-(3-(4-(o-Methoxyphenyl)-1-piperazinyl)propylamino)-1,3-dimethyluracil', 'MLS003115907', 'DTXSID9021425', 'NCGC00016066-07', 'Ebrantil (TN)', '6-((3-(4-(o-Methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyluracil', '2,4(1H,3H)-Pyrimidinedione, 6-((3-(4-(2-methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyl-', '6-((3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', '6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'Urapidilum', 'Urapidilum [INN-Latin]', '6-[[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil', '6-[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propylamino]-1,3-dimethyluracil', '2,4(1H,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-', '6-((3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'EINECS 252-130-4', 'CAS-64887-14-5', 'UNII-A78GF17HJS', 'Urapidil [INN:BAN:JAN]', 'BRN 0725782', 'Urapidil,(S)', 'Spectrum_001360', 'Tocris-1772', 'SpecPlus_000683', 'Lopac-U-100', 'URAPIDIL [INN]', 'URAPIDIL [JAN]', 'URAPIDIL [MI]', 'Prestwick0_000905', 'Prestwick1_000905', 'Prestwick2_000905', 'Prestwick3_000905', 'Spectrum2_001172', 'Spectrum3_001557', 'Spectrum4_000233', 'Spectrum5_001611', 'Urapidil (JP17/INN)', 'URAPIDIL [MART.]', 'URAPIDIL [WHO-DD]', '2,4(1H,3H)-dione', 'Lopac0_001265', 'SCHEMBL48992', 'BSPBio_000750', 'BSPBio_003034', 'KBioGR_000925', 'KBioSS_001840', '5-25-15-00402 (Beilstein Handbook Reference)', 'DivK1c_006779', 'SPECTRUM1503100', 'SPBio_001183', 'SPBio_002949', 'BPBio1_000826', 'CHEMBL279229', 'DTXCID501425', 'CHEBI:32278', 'KBio1_001723', 'KBio2_001840', 'KBio2_004408', 'KBio2_006976', 'KBio3_002534', 'BCPP000025', 'HMS1922E11', 'BCP02494', 'HY-B0716', 'Tox21_110298', 'BDBM50237617', 'CCG-40329', 'MFCD00133908', 'NSC310405', 's5965', 'propylamino)-1,3-dimethylpyrimidine-', 'AKOS015896920', 'AC-8246', 'DB12661', 'KS-5208', 'SDCCGSBI-0051232.P004', 'URACIL, 1,3-DIMETHYL-6-(3-(4-(o-METHOXYPHENYL)-1-PIPERAZINYL)PROPPYLAMINO)-', 'NCGC00016066-01', 'NCGC00016066-02', 'NCGC00016066-03', 'NCGC00016066-04', 'NCGC00016066-05', 'NCGC00016066-06', 'NCGC00016066-08', 'NCGC00016066-09', 'NCGC00016066-10', 'NCGC00016066-11', 'NCGC00016066-16', 'NCGC00016066-22', 'NCGC00025290-01', 'NCGC00025290-02', 'NCGC00025290-03', 'NCGC00025290-04', 'NCGC00025290-05', 'NCGC00178336-01', 'NCGC00178336-02', '1,3-dimethyl-6-[(3-{4-[2-(methyloxy)phenyl]piperazin-1-yl}propyl)amino]pyrimidine-2,4(1H,3H)-dione', 'SMR001831470', 'BCP0726000257', 'SBI-0051232.P003', 'CAS-34661-75-1', 'AB00514699', 'CS-0009600', 'NS00009232', 'U0085', '6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)', 'D01333', 'F15008', 'AB00053328_10', 'AB00053328_11', 'A822334', 'L005359', 'Q418922', 'W-106718', 'BRD-K73196317-001-02-7', 'BRD-K73196317-003-03-1', 'BRD-K73196317-003-07-2', '6-[3-[4-(2-Methoxyphenyl)piperazinyl]propylamino]-1,3-dimethyluracil', 'Uracil,3-dimethyl-6-[3-[4-(o-methoxyphenyl)-1-piperazinyl]proppylamino]-', 'Uracil, 1,3-dimethyl-6-(3-(4-(o-methoxyphenyl)-1-piperazinyl)propylamino)-', '2,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-', '6-((3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione #', '6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propylamino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', '6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-pyrimidine-2,4-dione;Urapidil', 'Ebrantil, 6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]- amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', '6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', 'STL454353', 'FT-0639207', 'A17074', 'urapidil', 'Urapidil', '34661-75-1']	387.22704	1.2929499999999998	both	mcebio	pluskal_mce_1D2_G16_id
ZEMGGZBWXRYJHK-UHFFFAOYSA-N	ZEMGGZBWXRYJHK	O=c1ccnc(S)[nH]1	O=c1ccnc(S)[nH]1	141-90-2	['141-90-2', '2-Thiouracil', 'Thiouracil', '2-Mercaptopyrimidin-4-ol', '4-Hydroxy-2-mercaptopyrimidine', 'Deracil', 'Antagothyroid', '2-thioxo-2,3-dihydropyrimidin-4(1H)-one', 'Antagothyroil', 'Nobilen', '2-Mercapto-4-hydroxypyrimidine', '2-Mercapto-4-pyrimidone', '80275-68-9', '2-Mercapto-4-pyrimidinol', '6-Thiouracil', '4-Hydroxy-2-pyrimidinethiol', '4(1H)-Pyrimidinone, 2,3-dihydro-2-thioxo-', 'Uracil, 2-thio-', '4-Pyrimidinol, 2-mercapto-', '2-sulfanylpyrimidin-4-ol', '6-Hydroxy-2-mercaptopyrimidine', '2-Thio-1,3-pyrimidin-4-one', '2,3-Dihydro-2-thioxo-4(1H)-pyrimidinone', '2-sulfanylidene-1H-pyrimidin-4-one', 'MFCD00006039', '2-TU', '156-82-1', '125220-28-2', '2-Mercapto-4(1H)-pyrimidinone', '2-Thio-2,4-(1H,3H)-pyrimidinedione', '4-Hydroxy-2(1H)-pyrimidinethione', '4(3H)-Pyrimidinone, 2-mercapto- (9CI)', 'NSC 19473', '126160-72-3', '2-sulfanylpyrimidin-4(3H)-one', '4(1H)-Pyrimidinone, 2-mercapto- (9CI)', '4-hydroxypyrimidine-2(1H)-thione', '2(1H)-Pyrimidinethione, 4-hydroxy- (9CI)', '2-Mercaptopyrimid-4-one', '124700-71-6', 'TU', '2-Mercapto-pyrimidin-4-ol', '4-Hydroxypyrimidine-2-thiol', '2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one', '59X161SCYL', 'DTXSID4021347', 'CHEBI:348530', 'NSC-19473', 'NCGC00095088-01', '2,3-dihydro-2-thioxopyrimidin-4(1h)-one', 'Tiouracyl [Polish]', 'DTXCID701347', '2-Thiouracil (VAN)', 'Tiouracyl', '2-Thio-4-oxypyrimidine', '2-Thio-6-oxypyrimidine', 'CAS-141-90-2', 'CCRIS 587', '2-Thio-4-oxo-1,3-pyrimidine', 'HSDB 2954', 'NCI-C01490', 'EINECS 205-508-8', 'Uracil, 2-thio- (VAN)', 'UNII-59X161SCYL', '2-thioxo-1H-pyrimidin-4-one', 'AI3-25474', '2-thio-4-pyrimidone', 'Spectrum_001652', 'SpecPlus_000746', '4-hydroxypyrimidinethione', '2-thioxo-2,3-dihydro-4(1h)-pyrimidinone', 'Spectrum3_000979', 'Spectrum4_001104', 'Spectrum5_001378', 'THIOURACIL [HSDB]', 'THIOURACIL [IARC]', 'WLN: T6MYMVJ BUS', '2-mercaptopyrimidine-4-one', '2-Thiouracil, >=99%', 'SCHEMBL9172', '2-THIOURACIL [MI]', 'THIOURACIL [WHO-DD]', '2-Sulfanyl-4-pyrimidinol #', '6-hydroxypyrimidine-2-thione', 'BSPBio_002617', 'KBioGR_001548', 'KBioSS_002132', 'DivK1c_000104', 'DivK1c_006842', 'SPECTRUM1503973', '2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one', 'CHEMBL345768', 'HMS500F06', 'KBio1_000104', 'KBio1_001786', 'KBio2_002132', 'KBio2_004700', 'KBio2_007268', 'KBio3_001837', 'NINDS_000104', 'HMS1922O08', 'HMS3651F22', 'HMS3885A09', 'Pharmakon1600-01503973', 'HY-B0503', 'NSC19473', 'Tox21_111418', 'Tox21_202418', 'Tox21_302955', 'AB7033', 'CCG-39926', 'MFCD00044203', 'MFCD09276345', 'NSC758660', 's3100', 'STL011919', 'STL134904', 'STL168055', 'STL185506', 'AKOS000119226', 'AKOS002303247', 'AKOS005366847', 'AKOS022061520', 'Tox21_111418_1', 'AM84374', 'CCG-266107', 'GS-6727', 'NSC-758660', 'SB57767', '2-sulfanyl-3,4-dihydropyrimidin-4-one', 'IDI1_000104', 'SMP1_000293', 'NCGC00095088-02', 'NCGC00095088-03', 'NCGC00095088-04', 'NCGC00095088-05', 'NCGC00249223-01', 'NCGC00256423-01', 'NCGC00259967-01', 'SY014748', 'SBI-0051878.P002', 'DB-004877', 'DB-028206', 'CS-0369245', 'FT-0613452', 'FT-0725874', 'SW220234-1', 'T0224', '2-Thiouracil, Vetec(TM) reagent grade, 99%', 'EN300-16770', 'C19304', 'T-3800', 'T-3808', 'AB00052397_02', 'AB00171996_02', '2-Thiouracil, VETRANAL(TM), analytical standard', 'SR-01000872748', 'SR-01000872748-1', 'Q20892027', 'Z56771015', 'F0001-0490', 'TUL', '141-90-2', '2-Thiouracil', '141-90-2']	128.004434	0.8504799999999999	negative	mcebio	pluskal_mce_1D2_G16_id
WOFMFGQZHJDGCX-ZULDAHANSA-N	WOFMFGQZHJDGCX	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	mometasone furoate	['mometasone furoate', '83919-23-7', 'Asmanex', 'Nasonex', 'Danitin', 'Ecural', 'Elomet', 'Elocon', 'Elocone', 'Flumeta', 'Nosorex', 'Rimelon', 'Monovo', 'Ovixan', 'Sinuva', 'Asmanex HFA', 'Sch 32088', 'Mometasone furoate anhydrous', 'mometasone 17-furoate', 'Mometasone fuorate', 'NSC-746171', 'UNII-04201GDN4R', 'LYR210', 'Sch-32088', 'DTXSID4023333', 'CHEBI:47564', 'LYR-210', '04201GDN4R', 'LAS 41002', 'NSC-760077', 'BRN 4340538', 'CHEMBL1161', 'DTXCID003333', '(11beta,16alpha)-9,21-Dichloro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methylpregna-1,4-diene-3,20-dione', '(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl furan-2-carboxylate', 'Mometasone furoate [USAN:USP:JAN]', 'NSC 746171', 'NSC 760077', 'DULERA COMPONENT MOMETASONE FUROATE', 'MOMETASONE FUROATE COMPONENT OF DULERA', 'Asmanex Twisthaler', '9,21-Dichloro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 17-(2-furoate)', '(9beta,10alpha,11alpha,14beta,16alpha,17alpha)-9,21-dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate', '9,21-dichloro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate', 'LYR-220 ACTIVE COMPONENT MOMETASONE FUROATE', 'MOMETASONE FUROATE (MART.)', 'MOMETASONE FUROATE [MART.]', 'MOMETASONE FUROATE (USP-RS)', 'MOMETASONE FUROATE [USP-RS]', 'Mometasone furoate (USAN:USP:JAN)', 'MOMETASONE FUROATE (EP MONOGRAPH)', 'MOMETASONE FUROATE [EP MONOGRAPH]', 'MOF', 'MOMETASONE FUROATE (USP MONOGRAPH)', 'MOMETASONE FUROATE [USP MONOGRAPH]', 'Furoate, Mometasone', 'Sch32088', 'Propel Contour', 'Propel mini', 'Childrens Nasonex', 'mometasone-furoate', 'NCGC00016950-01', 'Prestwick_924', 'Asmanex (TN)', 'CAS-83919-23-7', 'Elocon (TN)', 'Prestwick0_000572', 'Prestwick1_000572', 'Prestwick2_000572', 'Prestwick3_000572', 'SCHEMBL4568', 'BSPBio_000384', 'Mometasone 17-(2-furoate)', 'NASONEX 24HR ALLERGY', '[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate', 'MLS002153879', 'SPBio_002603', 'Mometasone furoate (JAN/USP)', 'BPBio1_000424', 'MOMETASONE FUROATE [MI]', 'MOMETASONE FUROATE [JAN]', 'MOMETASONE FUROATE [USAN]', 'HMS1569D06', 'HMS2096D06', 'HMS2235I14', 'HMS3713D06', 'MOMETASONE FUROATE [VANDF]', '[(9R,10S,11S,13S,16R,17R)-9-Chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate', 'MOMETASONE FUROATE [WHO-DD]', 'Tox21_110705', 'AC-941', 'BDBM50148733', 'MFCD00866003', 'NSC746171', 's1987', 'Mometasone furoate, >=98% (HPLC)', 'AKOS015994732', 'Tox21_110705_1', 'CCG-220572', 'DB14512', 'KS-1275', 'MOMETASONE FUROATE [GREEN BOOK]', 'MOMETASONE FUROATE [ORANGE BOOK]', 'NCGC00179578-01', 'NCGC00179578-03', 'NCGC00179578-04', 'HY-13693', 'SMR001233233', 'M2354', 'NS00006918', 'C07817', 'D00690', 'A840685', 'EN300-19766989', 'Mometasone Furoate 100 microg/mL in Acetonitrile', 'SR-01000841209', 'Q-101380', 'Q1044248', 'SR-01000841209-2', 'BRD-K60640630-001-03-7', 'BRD-K60640630-001-11-0', 'Propel Mini Sinus Implant with Straight Delivery System', 'Mometasone furoate, European Pharmacopoeia (EP) Reference Standard', 'Mometasone furoate, United States Pharmacopeia (USP) Reference Standard', 'Mometasone Furoate, Pharmaceutical Secondary Standard; Certified Reference Material', '(11.BETA.,16.ALPHA.)-9,21-DICHLORO-17-((2-FURANYLCARBONYL)OXY)-11-HYDROXY-16-METHYLPREGNA-1,4-DIENE-3,20-DIONE', '(11beta,16alpha)-9,21-dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate', '(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate', '[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate;Mometasone furoate', 'Pregna-1,20-dione, 9,21-dichloro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-, (11.beta.,16.alpha.)-', 'PREGNA-1,4-DIENE-3,20-DIONE, 9,21-DICHLORO-17-((2-FURANYLCARBONYL)OXY)-11-HYDROXY-16-METHYL-, (11.BETA.,16.ALPHA.)', 'Pregna-1,4-diene-3,20-dione, 9,21-dichloro-17-((2-furanylcarbonyl)oxy)-11-hydroxy-16-methyl-, (11beta,16alpha)-', 'Mometasone furoate hydrate', 'mometasone furancarboxylate', '11?,16?)-9,21-Dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl 2-furoate', 'mometasone furoate', 'Mometasone furoate', '83919-23-7']	520.141944	4.814490000000005	both	mcebio	pluskal_mce_1D2_G17_id
CUIHSIWYWATEQL-UHFFFAOYSA-N	CUIHSIWYWATEQL	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Pazopanib	['Pazopanib', '444731-52-6', 'GW786034', '790713-33-6', 'pazopanibum', '5-((4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-yl)amino)-2-methylbenzenesulfonamide', 'GW 786034', 'UNII-7RN5DR86CK', '7RN5DR86CK', 'NSC-752782', 'DTXSID8048733', 'GW 78603', 'CHEBI:71219', 'indazolylpyrimidine 13', 'HSDB 8210', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide', 'GW-786034', 'DTXCID1028659', 'MFCD11616589', 'NSC 752782', 'NCGC00188865-01', '5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide', '5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide', 'Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)methylamino)-2-pyrimidinyl)amino)-2-methyl-', 'Pazopanib [INN]', '5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide', 'CAS-444731-52-6', 'Pazopanib [INN:BAN]', '5-[4-[(2,3-Dimethyl-2H-indazol-6-yl)-methyl-amino]-pyrimidin-2-ylamino]-2-methyl-benzenesulfonamide', 'Pazopanib- Bio-X', 'Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-', 'GW 786034B', 'Pazopanib (free base)', 'Kinome_3790', 'GW780604', 'PAZOPANIB [MI]', 'GW-780604', 'GW7 86034', 'PAZOPANIB [VANDF]', 'PAZOPANIB [WHO-DD]', 'PAZOPANIB [EMA EPAR]', '5-(4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-ylamino)-2-methylbenzenesulfonamide', '5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide', 'SCHEMBL588608', 'CHEMBL477772', 'GTPL5698', 'JMC514632 Compound 13', 'BDBM26474', 'cid_10113978', 'CUIHSIWYWATEQL-UHFFFAOYSA-N', 'BCPP000129', 'HMS3244C21', 'HMS3244C22', 'HMS3244D21', 'HMS3656L14', 'HMS3745G05', 'BCP01839', 'EX-A1241', 'Tox21_113174', 'NSC752782', 'NSC800839', 's3012', 'AKOS005145819', 'Tox21_113174_1', 'AC-8522', 'BCP9001053', 'CCG-265010', 'CS-0269', 'DB06589', 'NSC-800839', 'SB17290', 'NCGC00188865-02', 'NCGC00188865-03', 'NCGC00188865-10', '5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide', 'AS-11066', 'BD164238', 'HY-10208', 'AM20090659', 'NS00070516', 'SW218082-3', 'EN300-57325', 'A19406', 'P-6706', 'AB01273967-01', 'AB01273967-02', 'AB01273967_05', 'AB01273967_06', 'A839572', 'AR-270/43507999', 'Q-101400', 'Q7157043', 'BRD-K74514084-003-02-7', 'Z1541638525', '5-(3-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)phenylamino)-2-methylbenzenesulfonamide', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzenesulfonamide', '5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide', '5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide', '5-[[4-[(2,3-dimethyl-6-indazolyl)-methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide', 'Pazopanib (GW-786034)', 'FT-0659928', 'FT-0684794', '635702-64-6', 'Pazopanib (Hydrochloride)', 'Pazopanib hydrochloride', 'pazopanib HCl', 'Votrient', 'Armala', 'UNII-33Y9ANM545', 'pazopanib monohydrochloride', 'Pazopanib HCl (GW786034 HCl)', 'GW786034B', '5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide;hydrochloride', 'GW-786034B', 'Pazopanib (as hydrochloride)', 'GW786034 (Hydrochloride)', 'CHEBI:71217', '33Y9ANM545', 'S1035', '5-((4-((2,3-DIMETHYL-2H-INDAZOL-6-YL)(METHYL)AMINO)PYRIMIDIN-2-YL)AMINO)-2-METHYLBENZENESULFONAMIDE HYDROCHLORIDE', '5-((4-((2,3-Dimethyl-2H-indazol-6-yl)methylamino)pyrimidin-2-yl)amino)-2-methylbenzenesulfonamide monohydrochloride', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide hydrochloride', '5-{4-[(2,3-Dimethyl-2H-indazol-6-yl)-methyl-amino]-pyrimidin-2-ylamino}-2-methyl-benzenesulfonamide hydrochloride', 'Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)methylamino)-2-pyrimidinyl)amino)-2-methyl-, monohydrochloride', 'Patorma', 'GW786034 HCl', 'Votrient HCl', 'Votrient (TN)', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide hydrochloride', '5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide monohydrochloride', 'Pazopanib hydrochloride [USAN:JAN]', 'MLS004774147', 'SCHEMBL159487', 'Pazopanib hydrochloride- Bio-X', 'Pazopanib Hydrochloride [USAN]', 'CHEMBL1201733', 'DTXSID70212956', 'EX-A956', 'Pazopanib HCl (GW786034 )', 'BCP02203', 'Pazopanib hydrochloride (JAN/USAN)', 'PAZOPANIB HYDROCHLORIDE [MI]', 'MFCD12546138', 'NSC737754', 'PAZOPANIB HYDROCHLORIDE [JAN]', 'AKOS015958593', 'BCP9001052', 'CCG-269485', 'CS-0126', 'GSK-786034', 'KS-1458', 'NSC-737754', 'PAZOPANIB HYDROCHLORIDE [MART.]', 'PB31655', 'SB10367', 'PAZOPANIB HYDROCHLORIDE [WHO-DD]', 'AC-24726', 'BP166746', 'HY-12009', 'SMR003500790', 'AM20090655', 'FT-0687642', 'P2243', 'PAZOPANIB HYDROCHLORIDE [ORANGE BOOK]', 'SW218082-2', 'EC-000.2347', 'D05380', 'A834417', 'Q27888072', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzenesulfonamide Hydrochloride', '5-(4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-ylamino)-2-methylbenzenesulfonamide hydrochloride', '5-(4-((2,3-diMethyl-2H-indazol-6-yl)(Methyl)aMino)pyriMidin-2-ylaMino)-2-MethylbenzenesulfonaMide hydrochloride;5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide hydrochloride', '5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide hydrochloride', 'Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-, hydrochloride (1:1)', 'Pazopanib', 'Pazopanib (Hydrochloride)', '635702-64-6']	437.163394	0.97075	positive	mcebio	pluskal_mce_1D2_G17_id
IUOMATKBBPCLFR-TUAOUCFPSA-N	IUOMATKBBPCLFR	O=C(NC1=CC(=O)C2OC2C1O)c1ccccc1O	O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O	287194-40-5	['287194-40-5', 'DHMEQ', 'Dehydroxymethylepoxyquinomicin', '(-)-DHMEQ', 'DHMEQ cpd', '2-Hydroxy-N-((1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)benzamide', '2-hydroxy-N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide', '287194-38-1', 'Benzamide, 2-hydroxy-N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-', '(-)-DHM2EQ', 'CHEMBL169300', 'SCHEMBL1671089', 'DTXSID00432307', 'IUOMATKBBPCLFR-TUAOUCFPSA-N', '(-)-Dehydroxymethylepoxyquinomicin', 'EX-A6855', 'AKOS015924390', 'CS-5488', 'HY-14645', 'MS-23678', 'DB-330381', 'F85370', 'A819559', 'A912546', '2-hydroxy-N-[(1S,6R)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide', '287194-40-5', '(-)-DHMEQ', '287194-40-5']	261.063722	-0.8002200000000004	negative	mcebio	pluskal_mce_1D2_G17_id
GECIDMICWWDIBO-UHFFFAOYSA-N	GECIDMICWWDIBO	O=C(ON1C(=O)CCC1=O)c1cc2c(cc1)C1(OC2=O)c2c(cc(O)cc2)Oc2c1ccc(O)c2	O=C(ON1C(=O)CCC1=O)c1cc2c(cc1)C1(OC2=O)c2c(cc(O)cc2)Oc2c1ccc(O)c2	92557-80-7	"['92557-80-7', '5-Carboxyfluorescein N-succinimidyl ester', '5-FAM SE', '5-Carboxyfluorescein-N-hydroxysuccinimide Ester', ""2,5-dioxopyrrolidin-1-yl 3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylate"", '5-FAMSE', 'MFCD00077322', '5-Carboxyfluorescein N-Succinimidyl Este', '5-FAM,SE', '5(6)-Carboxyfluorescein-NHS', ""2,5-DIOXOPYRROLIDIN-1-YL 3',6'-DIHYDROXY-3-OXOSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-CARBOXYLATE"", 'Barite(Ba(SO4))', ""(2,5-dioxopyrrolidin-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate"", '5-FAM SE?', 'SCHEMBL164316', 'DTXSID50376328', 'GECIDMICWWDIBO-UHFFFAOYSA-N', 'BCP31347', '5-carboxyfluorescein succinimidyl ester', 'AKOS015902601', '5-Carboxyfluorescein,succinimidyl ester', 'ES-2023', 'HY-15938', 'SY058032', 'C2479', 'F12247', '5-FAM SE ;5-Carboxyfluorescein-N-hydroxysuccinimide Ester', ""2,5-dioxopyrrolidin-1-yl 3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylate"", '5-Carboxyfluorescein succinimidyl', 'FT-0620193', '92557-80-7', '5-FAM SE', '92557-80-7']"	473.074681	0.7634099999999999	missing	mcebio	pluskal_mce_1D2_G17_id
WUADCCWRTIWANL-UHFFFAOYSA-N	WUADCCWRTIWANL	COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1	COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1	biochanin A	"['biochanin A', '491-80-5', 'Biochanin', ""4'-Methylgenistein"", ""5,7-Dihydroxy-4'-methoxyisoflavone"", '5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one', 'Pratensol', 'Biochanine A', 'olmelin', 'Genistein 4-methyl ether', '5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one', 'Biochanin-A', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-', ""5,7-Dihydrox -4'-methoxyisoflavone"", '4-Methylgenistein', 'NSC 123538', 'CCRIS 5449', 'NSC-123538', ""Isoflavone, 5,7-dihydroxy-4'-methoxy-"", ""Genistein 4'-methyl ether"", 'EINECS 207-744-7', 'MFCD00006839', 'NSC123538', 'UNII-U13J6U390T', '5,7-Dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one', 'DTXSID1022394', 'CHEBI:17574', 'U13J6U390T', 'MLS000069443', 'CHEMBL131921', 'DTXCID102394', ""4'-Methoxy-5,7-dihydroxy isoflavone"", '5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one', 'SMR000059116', 'BIOCHANIN A (USP-RS)', 'BIOCHANIN A [USP-RS]', 'CAS-491-80-5', 'SR-01000003021', 'BiochaninA', 'QSO', 'Biochanin A, 9', ""5,7-dihydroxy-4'-methoxy-Isoflavone"", 'Biochanin A (BCA)', 'Biochanin A (BIO)', 'Spectrum_000195', 'Genistein 4-Methylether', 'Opera_ID_621', 'Spectrum2_000047', 'Spectrum3_001098', 'Spectrum4_001927', 'Spectrum5_001624', 'BIOCHANIN A [MI]', 'Oprea1_038096', 'SCHEMBL61258', 'BSPBio_002776', 'KBioGR_002274', 'KBioSS_000675', 'MLS001148446', 'MLS006011785', 'BIDD:ER0123', 'DivK1c_001027', 'SPBio_000173', 'BDBM9461', 'GTPL2829', 'SPECTRUM10100003', 'Biochanin A (4-Methylgenistein)', 'cid_5280373', 'HMS503M15', 'KBio1_001027', 'KBio2_000675', 'KBio2_003243', 'KBio2_005811', 'KBio3_001996', 'NINDS_001027', 'HMS2232N19', 'HMS3369A02', 'HMS3656A13', 'TNP00319', ""Isoflavone,7-dihydroxy-4'-methoxy-"", 'Tox21_202097', 'Tox21_302901', 'BBL010523', 'CCG-38351', 'LMPK12050229', 's2377', 'STK888295', 'AKOS002163860', 'DB15334', 'IDI1_001027', 'SMP1_000045', 'NCGC00017369-01', 'NCGC00017369-02', 'NCGC00017369-03', 'NCGC00017369-04', 'NCGC00017369-05', 'NCGC00017369-06', 'NCGC00017369-07', 'NCGC00017369-08', 'NCGC00017369-09', 'NCGC00017369-10', 'NCGC00022428-03', 'NCGC00022428-04', 'NCGC00022428-05', 'NCGC00178478-01', 'NCGC00256458-01', 'NCGC00259646-01', 'AC-22309', 'AS-17474', 'HY-14595', 'NCI60_000558', 'SY048226', 'Biochanin A, analytical reference material', 'B4098', 'NS00001869', 'SW219333-1', ""5,7-dihydroxy-4'-methoxy-Isoflavone (8CI)"", 'BIOCHANIN A (CONSTITUENT OF RED CLOVER)', 'C00814', 'Q864222', 'Q-100552', 'SR-01000003021-4', 'SR-01000003021-5', 'BIOCHANIN A (CONSTITUENT OF RED CLOVER) [DSC]', 'BRD-K73303757-001-02-6', 'BRD-K73303757-001-12-5', '5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one #', 'F1190-0491', '4H-1-Benzopyran-4-one,7-dihydroxy-3-(4-methoxyphenyl)-', '2AA2D226-B323-4AE2-B576-2D47D15F9845', 'Biochanin A, United States Pharmacopeia (USP) Reference Standard', 'Apigenin 4-Methyl Ether', 'Biochanin A - 4-Methylgenistein', ""5,7-Dihydrox-4''-methoxyisoflavone"", 'FT-0663120', '4-Methylgenistein; Olmelin', 'biochanin A', 'Biochanin A', '491-80-5']"	284.068473	1.5840199999999998	both	mcebio	pluskal_mce_1D2_G17_id
WIGFMKMFRGRSDE-UHFFFAOYSA-N	WIGFMKMFRGRSDE	CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ncc(N)cc3)CC4)cccc2O1	CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ncc(N)cc3)CC4)cccc2O1	AZ084	['AZ084', '929300-19-6', 'CHEMBL566543', '(5-aminopyridin-2-yl)(9-((2,2-dimethyl-2,3-dihydrobenzofuran-4-yl)methyl)-3,9-diazaspiro[5.5]undecan-3-yl)methanone', 'CID 16065569', '(5-aminopyridin-2-yl)-[9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone', 'SCHEMBL4238801', 'EX-A5637', 'BDBM50414978', 'AKOS040732506', 'MS-27787', 'HY-119217', 'CS-0077052', 'G16709', '6-{9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl}pyridin-3-amine', 'AZ084', 'AZ084', '929300-19-6']	434.268176	2.8885500000000013	positive	mcebio	pluskal_mce_1D2_G17_id
QAIMUUJJAJBPCL-UHFFFAOYSA-N	QAIMUUJJAJBPCL	c1ccc(CNc2nc3ccccc3c(NCc3ccccc3)n2)cc1	c1ccc(CNc2nc3ccccc3c(NCc3ccccc3)n2)cc1	DBeQ	"['DBeQ', '177355-84-9', 'N2,N4-dibenzylquinazoline-2,4-diamine', ""N,N'-dibenzylquinazoline-2,4-diamine"", '2-N,4-N-dibenzylquinazoline-2,4-diamine', 'KUC105555N', 'MLS000769571', 'SMR002239188', 'SMR000434303', 'N*2*,N*4*-Dibenzyl-quinazoline-2,4-diamine', ""2,4-Quinazolinediamine, N,N'-bis(phenylmethyl)-"", '2,4-dibencilaminoquinazoline', 'JRF12', 'Oprea1_067556', 'Oprea1_526582', 'MLS003568133', 'MLS006012041', 'JRF 12', 'JRF-12', 'CHEMBL1624459', 'DTXSID3040936', 'SCHEMBL12175837', 'BDBM46584', 'EX-A679', 'cid_16472035', 'DBeQ, >=98% (HPLC)', 'HMS3653I17', 'BCP07830', 'CCG-24030', 'KSC-16-67', 'MFCD03691820', 's7199', 'STL367897', 'AKOS001679884', 'KUC105555N-02', 'NCGC00347066-01', 'AC-32698', 'AS-55798', 'BD177447', 'DA-34917', 'HY-15945', 'KSC-231-18-1', 'D5476', 'SW208073-2', 'VU0343195-2', 'N-benzyl-N-[2-(benzylamino)-4-quinazolinyl]amine', 'J-690244', '2-N,4-N-dibenzylquinazoline-2,4-diamine;hydrochloride', 'BRD-K59204667-001-04-9', 'Z57159630', 'benzyl-[2-(benzylamino)quinazolin-4-yl]amine;hydrochloride', 'N2,N4-bis(phenylmethyl)quinazoline-2,4-diamine;hydrochloride', 'N2,N4-Bis(phenylmethyl)-2,4-quinazolinediamine', 'FT-0700246', 'DBeQ', 'DBeQ', '177355-84-9']"	340.168797	3.554940000000002	both	mcebio	pluskal_mce_1D2_G17_id
WIXFIQKTHUVFDI-UHFFFAOYSA-N	WIXFIQKTHUVFDI	CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O	CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O	Menadione bisulfite	['Menadione bisulfite', '130-36-9', 'menadione sulfonic acid', '2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid', 'MENADIONEBISULPHITE', 'I2BE1ZEN8I', '2-Naphthalenesulfonic acid, 1,2,3,4-tetrahydro-2-methyl-1,4-dioxo-', 'CHEBI:63930', '2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid', '1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulfonic acid', 'UNII-I2BE1ZEN8I', 'SCHEMBL459525', 'MENADIONE SULFUROUS ACID', 'CHEMBL1159684', 'DTXSID40859256', 'Q27132916', '1,2,3,4-tetrahydro-2-methyl-1,4-dioxonaphthalene-2-sulphonic acid', '1085703-32-7', 'Vitamin CK3', 'VitaminCK3', 'disodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid', 'Menadione bisulfite', 'Vitamin CK3', '1085703-32-7']	254.024894	0.99278	missing	mcebio	pluskal_mce_1D2_G17_id
LRULVYSBRWUVGR-FCHUYYIVSA-N	LRULVYSBRWUVGR	O=C(O)c1ccc(CN2CCC(CNC3CC3c3ccccc3)CC2)cc1	O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1	GSK2879552	['GSK2879552', '1401966-69-5', 'GSK-2879552', '4-((4-((((1R,2S)-2-Phenylcyclopropyl)amino)methyl)piperidin-1-yl)methyl)benzoic acid', 'GT77Z6Y09Z', 'CHEMBL3786182', '4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid', '4-{[4-({[(1R,2S)-2-PHENYLCYCLOPROPYL]AMINO}METHYL)PIPERIDIN-1-YL]METHYL}BENZOIC ACID', 'Benzoic acid, 4-((4-((((1R,2S)-2-phenylcyclopropyl)amino)methyl)-1-piperidinyl)methyl)-', '1401966-63-9', 'Benzoic acid, 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]-1-piperidinyl]methyl]-, rel-', 'UNII-GT77Z6Y09Z', '4-[[4-[[((1R,2S)-2-Phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid', 'Example 26 [WO2012135113]', 'GTPL9116', 'GSK2879552 HCl', 'SCHEMBL12813936', 'GSK 2879552 HCl', 'GSK-2879552 HCl', 'Gsk2879522', 'CHEBI:176334', 'LRULVYSBRWUVGR-FCHUYYIVSA-N', 'AMY42178', 'EX-A1181', 'BDBM50158869', 'MFCD28411435', 'NSC783917', 'AKOS027324406', 'CS-3997', 'GSK 2879552 [WHO-DD]', 'NSC-783917', 'GSK 2879552', 'NCGC00387878-01', 'AC-35762', 'AS-56180', 'BG170574', 'HY-18632', 'J-690161', 'Q27077894', '4-((4-(((1R,2S)-2-Phenylcyclopropylamino)methyl)piperidin-1-yl)methyl)benzoic acid', '4-((4-(((trans-2-phenylcyclopropyl)amino)methyl)piperidin-1-yl)methyl)benzoic acid', '3,5,7-Trihydroxy-8-(3-methyl-2-buten-1-yl)-2-[4-(trifluoromethyl)phenyl]-4H-chromen-4-one', 'GSK2879552', 'GSK2879552', '1401966-69-5']	364.215078	3.5783700000000023	positive	mcebio	pluskal_mce_1D2_G17_id
DJOVLOYCGXNVPI-UHFFFAOYSA-N	DJOVLOYCGXNVPI	CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1	CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1	OICR-9429	"['OICR-9429', '1801787-56-3', ""N-(4-(4-Methylpiperazin-1-Yl)-3'-(Morpholinomethyl)-[1,1'-Biphenyl]-3-Yl)-6-Oxo-4-(Trifluoromethyl)-1,6-Dihydropyridine-3-Carboxamide"", 'OICR9429', 'OICR 9429', 'CHEMBL3798846', ""6-hydroxy-N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-4-(trifluoromethyl)nicotinamide"", 'N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide', 'N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide', 'GTPL8231', 'SCHEMBL20896072', 'DJOVLOYCGXNVPI-UHFFFAOYSA-N', 'BCP18185', 'EX-A2417', 'BDBM50164794', 'MFCD28411621', 'NSC786093', 'NSC788992', 's7833', 'AKOS025147341', 'CCG-270032', 'CS-5776', 'NSC-786093', 'NSC-788992', 'SB19642', 'NCGC00371263-02', 'AC-36065', 'AS-75212', 'BO163662', 'HY-16993', ""N-(4-(4-Methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-"", 'W13579', 'A905671', 'Q27088155', ""N-(4-(4-Methylpiperazin-1-yl)-3'-(morpholinomethyl)biphenyl-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide"", ""N-[4-(4-methylpiperazin-1-yl)-3'-[(morpholin-4-yl)methyl]-[1,1'-biphenyl]-3-yl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide"", 'J3.618.049H', 'N-[2-(4-Methylpiperazine-1-yl)-5-[3-(morpholinomethyl)phenyl]phenyl]-4-(trifluoromethyl)-1,6-dihydro-6-oxopyridine-3-carboxamide', 'OICR-9429', 'OICR-9429', '1801787-56-3']"	555.245725	3.491520000000002	both	mcebio	pluskal_mce_1D2_G17_id
DATAGRPVKZEWHA-YFKPBYRVSA-N	DATAGRPVKZEWHA	CCNC(=O)CCC(N)C(=O)O	CCNC(=O)CC[C@H](N)C(=O)O	L-Theanine	['L-Theanine', '3081-61-6', 'Theanine', 'N-Ethyl-L-glutamine', 'Theanin', 'Suntheanine', '(S)-2-Amino-5-(ethylamino)-5-oxopentanoic acid', 'N5-Ethyl-L-glutamine', 'CCRIS 7326', 'C7H14N2O3', 'L-gamma-Glutamylethylamide', 'N(5)-ethyl-L-glutamine', 'N-gamma-Ethyl-L-glutamine', 'EINECS 221-379-0', 'NSC 21308', 'UNII-8021PR16QO', '(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid', 'HSDB 8166', '8021PR16QO', 'THEANINE, L-', 'NSC-21308', 'CHEBI:17394', 'DTXSID80184817', 'L-THEANINE (USP-RS)', 'L-THEANINE [USP-RS]', 'NSC21308', 'L-Theamine', 'MFCD00059653', 'L-Glutamic acid-gamma-ethylamide', '(+)-Theanine', 'N-Ethyl L-glutamine', 'N?-Ethyl-L-glutamine', 'H-Glu(NHEt)-OH', 'L-glutamic acid gamma-', 'THEANINE [INCI]', 'THEANINE [MI]', 'THEANINE [VANDF]', 'Spectrum2_001693', 'Spectrum3_001137', 'Spectrum4_001984', 'Spectrum5_000897', 'Glutamine, N-gamma-ethyl-', 'THEANINE [WHO-DD]', 'Glutamine, N-ethyl-, L-', 'BSPBio_002633', 'KBioGR_002514', 'SCHEMBL190716', 'SPECTRUM1505254', 'SPBio_001646', 'L-glutamic acid g-(ethylamide)', 'CHEMBL3039113', 'KBio3_002133', 'L-Glutamic acid ?-(ethylamide)', 'DTXCID20107308', 'L-Theanine, >=98% (HPLC)', 'BCP28252', 'CCG-38778', 'HB0612', 's3852', 'AKOS016842508', 'AM82649', 'DB12444', 'L-Theanine (Ngamma-ethyl-L-glutamine)', 'SDCCGMLS-0066811.P001', 'NCGC00178565-01', 'AC-23939', 'AS-12265', 'HY-15121', 'CS-0003777', 'NS00019893', 'T0954', '(2S)-2-amino-4-(ethylcarbamoyl)butanoic acid', 'C01047', 'EN300-1168664', '(2S)-2-amino-5-(ethylamino)-5-oxopentanoicacid', 'A820634', 'L-Glutamic Acid -ethyl amide;N-Ethyl-L-glutamine', 'Q909931', 'SR-05000002409', 'Q-201330', 'SR-05000002409-1', 'Z1741979091', '(2S)-2-azanyl-5-(ethylamino)-5-oxidanylidene-pentanoic acid', 'C6B5A580-D410-4464-ADB8-543860137D4C', 'L-Theanine, United States Pharmacopeia (USP) Reference Standard', 'L-glutamic acid -r-monoethylamide', 'L-Glutamic Acid γ-ethyl amide; Nγ-Ethyl-L-glutamine', 'L-Theanine', 'L-Theanine', '3081-61-6']	174.100442	-0.6853999999999989	positive	mcebio	pluskal_mce_1D2_G18_id
BRZYSWJRSDMWLG-DJWUNRQOSA-N	BRZYSWJRSDMWLG	CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	geneticin	['geneticin', 'G418', '49863-47-0', 'antibiotic G 418', 'antibiotic G-418', 'G-418', 'G 418', 'A08F5XTI6G', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol', 'O-2-Amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-D-streptamine', 'GET', 'UNII-A08F5XTI6G', 'BRN 1669188', 'CHEMBL215226', 'SCHEMBL5006573', 'DTXSID10198129', 'EX-A4336', 'DB04263', 'D-Streptamine, O-2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-', 'HY-108718', 'CS-0030764', 'NS00011529', 'C17703', 'Q410036', '(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranoside', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol', '(2R,3S,4R,5R,6S)-5-Amino-6-(((1R,2S,3S,4R,6S)-4,6-diamino-3-(((2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)-2-((R)-1-hydroxyethyl)tetrahydro-2H-pyran-3,4-diol', 'D-STREPTAMINE, O-2-AMINO-2,7-DIDEOXY-D-GLYCERO-.ALPHA.-D-GLUCO-HEPTOPYRANOSYL-(1->4)-O-(3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL-(1->6))-2-DEOXY-', 'D-Streptamine, O-2-amino-2,7-dideoxy-D-glycero-.alpha.-D-gluco-heptopyranosyl-(1?4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-.beta.-L-arabinopyranosyl-(1?6)]-2-deoxy-', 'Antibiotic G418', '108321-42-2', 'G-418 (disulfate)', 'G-418 disulfate', 'G-418 sulfate', 'Geneticin sulfate', 'G418 disulfate salt', 'G418sulfate', 'Antibiotic G-418, sulfate (salt)', 'G418 sulfate', 'Geneticin, G-418 Sulfate', 'ANTIBIOTIC G-418 SULFATE', 'AKOS024457991', '49662-05-7', 'HY-17561', '(2R,3S,4R,5R,6S)-5-Amino-6-(((1R,2S,3S,4R,6S)-4,6-diamino-3-(((2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)-2-((R)-1-hydroxyethyl)tetrahydro-2H-pyran-3,4-diol bis(sulfate)', 'Geneticin sulfate; Antibiotic G-418 sulfate', 'geneticin', 'G-418 (disulfate)', '108321-42-2']	496.274443	-5.613	missing	mcebio	pluskal_mce_1D2_G18_id
UKBGBACORPRCGG-UHFFFAOYSA-N	UKBGBACORPRCGG	O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1	O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1	MRT67307	['MRT67307', '1190378-57-4', 'MRT-67307', 'MEY37JZ4XR', 'N-[3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide', 'UNII-MEY37JZ4XR', 'CHEMBL3605057', 'N-(3-((5-cyclopropyl-2-((3-(morpholinomethyl)phenyl)amino)pyrimidin-4-yl)amino)propyl)cyclobutanecarboxamide', 'N-[3-[[5-Cyclopropyl-2-[[3-(4-morpholinylmethyl)phenyl]amino]-4-pyrimidinyl]amino]propyl]cyclobutanecarboxamide', 'Cyclobutanecarboxamide, N-(3-((5-cyclopropyl-2-((3-(4-morpholinylmethyl)phenyl)amino)-4-pyrimidinyl)amino)propyl)-', 'N-(3-((5-Cyclopropyl-2-((3-(4-morpholinylmethyl)phenyl)amino)-4-pyrimidinyl)amino)propyl)cyclobutanecarboxamide', 'N-{3-[(5-Cyclopropyl-2-{[3-(Morpholin-4-Ylmethyl)phenyl]amino}pyrimidin-4-Yl)amino]propyl}cyclobutanecarboxamide', 'MRT67307 hydrochloride', 'C26H36N6O2', '1FV', 'CS-0249', 'IKKe/TBK1 Inhibitor II', 'GTPL8062', 'SCHEMBL13431845', 'DTXSID40659192', 'CHEBI:124930', 'HMS3673C11', 'BCP14097', 'EX-A2799', 'BDBM50111572', 'MRT 67307', 'AKOS030526302', 'NCGC00378780-02', 'NCGC00378780-03', 'AC-36272', 'BS-14599', 'HY-13018', 'D71038', 'Q27087800', 'N-(3-(5-Cyclopropyl-2-(3-(morpholinomethyl)phenylamino)pyrimidin-4-ylamino)propyl)cyclobutanecarboxamide', 'N-(3-{[5-cyclopropyl-2-({3-[(morpholin-4-yl)methyl]phenyl}amino)pyrimidin-4-yl]amino}propyl)cyclobutanecarboxamide', 'N-{3-[(5-Cyclopropyl-2-{3-[(morpholin-4-yl)methyl]anilino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide', 'MRT 67307;MRT-67307', 'MRT67307', 'MRT67307', '1190378-57-4']	464.289974	2.3968500000000006	both	mcebio	pluskal_mce_1D2_G18_id
AHMKHNVZGOQLRQ-LLVKDONJSA-N	AHMKHNVZGOQLRQ	COc1c(-c2cc(NC(=O)C3CCCNC3)ncc2Cl)cc(F)cc1	COc1c(-c2cc(NC(=O)[C@@H]3CCCNC3)ncc2Cl)cc(F)cc1	CDK-IN-2	['CDK-IN-2', '1269815-17-9', 'CDK inhibitor II', '(3R)-N-[5-chloro-4-(5-fluoro-2-methoxyphenyl)pyridin-2-yl]piperidine-3-carboxamide', '(R)-N-(5-chloro-4-(5-fluoro-2-methoxyphenyl)pyridin-2-yl)piperidine-3-carboxamide', 'Piperidine-3-carboxylic acid [5-chloro-4-(5-fluoro-2-methoxy-phenyl)-pyridin-2-yl]-amide', 'SCHEMBL1438999', 'DTXSID60679175', 'AHMKHNVZGOQLRQ-LLVKDONJSA-N', 'CS-0239', 'NCGC00378804-01', 'HY-13033', 'MS-25792', 'F83166', 'CDK-IN-2', 'CDK-IN-2', '1269815-17-9']	363.114983	2.2647600000000008	positive	mcebio	pluskal_mce_1D2_G18_id
XXJWYDDUDKYVKI-UHFFFAOYSA-N	XXJWYDDUDKYVKI	COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1	COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1	Cediranib	['Cediranib', '288383-20-0', 'Recentin', 'AZD2171', 'Cedirannib', 'Cediranib (AZD2171)', 'AZD-2171', '4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazoline', 'AZD 2171', 'Cediranib free base', '4-(4-Fluoro-2-methylindol-5-yloxy)-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline', '4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline', '4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline', 'NQU9IPY4K9', 'ZD-2171', 'CHEMBL491473', '288383-20-0 (free base)', '4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazoline', 'Quinazoline,4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]-', 'Cediranib [INN]', 'Kinome_3318', 'NSC-732208', 'Cediranib (USAN/INN)', 'UNII-NQU9IPY4K9', 'Cediranib [USAN:INN:BAN]', 'C25H27FN4O3', '4-(4-fluoro-2-methylindol-5-yloxy)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazoline', '4-((4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY)-6-METHOXY-7-(3-PYRROLIDIN-1-YLPROPOXY)QUINAZOLINE', 'Quinazoline, 4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxy-7-(3-(1-pyrrolidinyl)propoxy)-', 'Quinazoline, 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]-', 'Cediranib,AZD2171', 'AZD2171, Cediranib', 'CEDIRANIB [USAN]', 'CEDIRANIB [MART.]', 'CEDIRANIB [WHO-DD]', 'SCHEMBL63147', 'MLS006010063', 'GTPL5664', 'CHEBI:94782', 'DTXSID10183035', 'XXJWYDDUDKYVKI-UHFFFAOYSA-N', 'BCPP000295', 'HMS3654G05', 'HMS3674G17', 'HMS3744O21', 'AMY16021', 'BCP01378', 'EX-A2039', 'BDBM50331096', 'MFCD09954115', 'NSC755606', 'NSC800069', 's1017', 'AKOS005145767', 'BCP9000500', 'CCG-264679', 'CS-0119', 'DB04849', 'ES-0052', 'NSC-755606', 'NSC-800069', 'SB16536', 'ZD 2171', 'NCGC00263097-01', 'NCGC00263097-09', 'AC-25033', 'HY-10205', 'SMR004701223', 'NS00069640', 'SW219261-1', 'A24280', 'D08881', 'Q-101399', 'Q5057052', 'BRD-K86930074-001-01-9', '4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-6-methoxy-7-(3-pyrrolidin-1-yl-propoxy)-quinazoline', 'AV3', 'AZD-2171 maleate', 'Cediranib (AZD217)', 'Cediranib dihydrochloride', 'Cediranib - AZD2171', 'FT-0751000', 'EC-000.2328', '857036-77-2', 'Cediranib (maleate)', 'Cediranib maleate', 'AZD2171 MALEATE', 'Cediranib maleat', '68AYS9A614', '857036-77-2 (maleate)', '4-((4-fluoro-2-methyl-1h-indol-5-yl)oxy)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazoline maleate', 'Quinazoline, 4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxy-7-(3-(1-pyrrolidinyl)propoxy)-, (2Z)-2-butenedioate (1:1)', 'Cediranib maleate [USAN]', 'UNII-68AYS9A614', 'Cediranib maleate [USAN:JAN]', '4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazoline (2Z)-but-2-enedioate', 'Cediranib maleate (JAN/USAN)', 'SCHEMBL1218427', 'CEDIRANIB MALEATE [JAN]', 'CHEMBL2103798', 'CEDIRANIB MALEAT [WHO-DD]', 'CEDIRANIB MALEATE [MART.]', 'BCP16806', 'NSC732208', 's5242', 'CCG-270078', 'CS-4774', 'HY-13049', 'MS-30256', 'D08883', 'F85248', 'A903494', 'Q27264241', '(Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline', '4-((4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY)-6-METHOXY-7-(3-PYRROLIDIN-1-YLPROPOXY)QUINAZOLINE (2Z)-BUT-2-ENEDIOATE', '4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline maleate', 'AZD2171 maleate;4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazoline maleate', 'Cediranib', 'Cediranib (maleate)', '857036-77-2']	450.206719	2.46303	positive	mcebio	pluskal_mce_1D2_G18_id
HYMZAYGFKNNHDN-SSDVNMTOSA-N	HYMZAYGFKNNHDN	COc1cccc(C=NN(C(=O)C(F)(F)F)c2c(C)cc(C)cc2)c1	COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2c(C)cc(C)cc2)c1	j147	"['j147', 'J-147', '1146963-51-0', 'UNII-Z41H3C5BT9', '1807913-16-1', 'Z41H3C5BT9', 'N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide', ""N-(2,4-Dimethylphenyl)-2,2,2-trifluoro-N'-(3-methoxybenzylidene)acetohydrazide"", 'Acetic acid, 2,2,2-trifluoro-, 1-(2,4-dimethylphenyl)-2-((3-methoxyphenyl)methylene)hydrazide', 'Acetic acid, 2,2,2-trifluoro-, 1-(2,4-dimethylphenyl)-2-[(3-methoxyphenyl)methylene]hydrazide', 'N-(2,4-Dimethylphenyl)-2,2,2-trifluoro-N-((E)-(3-methoxyphenyl)methylideneamino)acetamide', 'Acetic acid, 2,2,2-trifluoro-, (2E)-1-(2,4-dimethylphenyl)-2-((3-methoxyphenyl)methylene)hydrazide', ""N-(2,4-Dimethylphenyl)-2,2,2-trifluoro-N'-[(E)-(3-methoxyphenyl)methylene]acetohydrazide"", ""N-(2,4-DIMETHYLPHENYL)-2,2,2-TRIFLUORO-N'-[(1E)-(3-METHOXYPHENYL)METHYLIDENE]ACETOHYDRAZIDE"", 'CHEMBL2387144', 'SCHEMBL12995834', 'SCHEMBL21294999', 'CHEBI:192601', 'HYMZAYGFKNNHDN-SSDVNMTOSA-N', ""N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N'-[(3-methoxyphenyl)methylidene]acetohydrazide"", ""N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N'-[(E)-(3-methoxyphenyl)methylidene]acetohydrazide"", 'HMS3886O17', 'EX-A2235', 'HY-13779A', 'MFCD25976644', 's5269', 'AKOS024458485', 'CCG-268030', 'CS-3688', 'DB13957', 'AC-35232', 'AS-16718', 'HY-13779', 'CS-0979300', 'A894156', ""(E)-N-(2,4-Dimethylphenyl)-2,2,2-trifluoro-N'-(3-methoxybenzylidene)acetohydrazide"", '2,2,2-Trifluoroacetic acid 1-(2,4-Dimethylphenyl)-2-[(3-methoxyphenyl)methylene]hydrazide', 'N-(2,4-dimethylphenyl)-2,2,2-triluoro-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide', 'J 147', 'DTXSID501045787', 'EC-000.2544', 'A15953', 'j147', 'J-147', '1146963-51-0']"	350.124212	3.2342900000000023	positive	mcebio	pluskal_mce_1D2_G18_id
DNVXATUJJDPFDM-KRWDZBQOSA-N	DNVXATUJJDPFDM	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)OC(C)(C)C)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)OC(C)(C)C)N=C2c1ccc(Cl)cc1	1268524-70-4	['1268524-70-4', '(+)-JQ1', '(+)-JQ-1', 'JQ1 compound', 'JQ1', '(S)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-triMethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'JQ-1', '(S)-JQ1', '1MRH0IMX0W', '(S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate', '(S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'CHEMBL1957266', '6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl ester, (6S)-', '6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl ester, (6S)-', 'tert-butyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'tert-Butyl 2-((6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate', '(S)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno-[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate', 'UNII-1MRH0IMX0W', 'C23H25ClN4O2S', '3mxf', '4flp', '4qzs', 'tert-butyl 2-((6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'MLS006011158', 'SCHEMBL881227', 'GTPL7511', 'CHEBI:95080', 'DTXSID20155309', 'EX-A457', 'CHEBI:137113', 'DNVXATUJJDPFDM-KRWDZBQOSA-N', 'BDBM50365262', 'HB1448', 'NSC760183', 'NSC764043', 's7110', 'AKOS016344680', '(+)JQ-1', 'CCG-269306', 'CS-0581', 'JQ1 (+)', 'JQ1-(+)', 'NSC-760183', 'NSC-764043', 'NCGC00250412-01', 'NCGC00250412-15', 'NCGC00250412-21', '(S)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-triMethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diaz', 'AC-32617', 'AS-16352', 'BP-21590', 'HY-13030', 'SMR004702930', '(+)-JQ1, >=98% (HPLC)', 'EN300-7404173', 'A854208', 'Q3156953', 'Z2235802082', '(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]di azepine-6-acetic acid 1,1-dimethylethyl ester', 'tert-butyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate;(S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'tert-butyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate', 'tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,2,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate', 'tert-butyl[(S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate', 'Bromodomain Inhibitor, (+)-JQ1', '(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid 1,1-dimethylethyl ester', 'BB 0262647', '1268524-70-4', '(+)-JQ-1', '1268524-70-4']	456.138675	5.013090000000005	positive	mcebio	pluskal_mce_1D2_G18_id
GADGQEKPNKSGMT-UHFFFAOYSA-N	GADGQEKPNKSGMT	N#Cc1c(Oc2cc(C(F)(F)F)c(Cl)cc2)ccc(NS(=O)(=O)c2ccc(N)cc2)c1	N#Cc1c(Oc2cc(C(F)(F)F)c(Cl)cc2)ccc(NS(=O)(=O)c2ccc(N)cc2)c1	Lp-PLA2-IN-3	['Lp-PLA2-IN-3', '2196245-16-4', 'CHEMBL4088985', '4-amino-N-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-cyanophenyl]benzenesulfonamide', 'GTPL9797', 'GADGQEKPNKSGMT-UHFFFAOYSA-N', 'BDBM50246878', 'AKOS040733619', 'compound 37 [PMID: 29193967]', 'MS-28633', 'HY-133149', 'CS-0112334', 'G17280', 'Lp-PLA2-IN-3', 'Lp-PLA2-IN-3', '2196245-16-4']	467.031825	3.5023100000000014	negative	mcebio	pluskal_mce_1D2_G18_id
ARGIPZKQJGFSGQ-LCYFTJDESA-N	ARGIPZKQJGFSGQ	CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1	CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1	PYR-41	['PYR-41', '418805-02-4', 'PYR 41', 'PYR41', 'ethyl 4-(4-((5-nitrofuran-2-yl)methylene)-3,5-dioxopyrazolidin-1-yl)benzoate', 'ethyl 4-[(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate', 'NSC-746131', '4-(4-(5-Nitro-furan-2-ylmethylene)-3,5-dioxo-pyrazolidin-1-yl)-benzoic acid ethyl ester', 'AKOS002343406', '4-[4-(5-nitro-furan-2-ylmethylene)-3,5-dioxo-pyrazolidin-1-yl]-benzoic acid ethyl ester', 'ethyl 4-{(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoate', 'HT54RAN9JZ', 'PYR-4', 'UBEI-41', 'SCHEMBL8244763', 'CHEMBL2322201', 'AKL-PFC-523155', 'DTXSID30416554', 'CHEBI:192973', 'CHEBI:192997', '(Z)-PYR-41', 'BDBM512988', 'Ubiquitin E1 Inhibitor, PYR-41', 'BCP10065', 'BENZOIC ACID, 4-(4-((5-NITRO-2-FURANYL)METHYLENE)-3,5-DIOXO-1-PYRAZOLIDINYL)-, ETHYL ESTER', 'EX-A2145', 'MFCD01469983', 'NSC746131', 's7129', 'AKOS000542559', 'CCG-268305', 'CS-1724', 'AC-35948', 'BS-17055', 'HY-13296', 'SW220249-1', 'SR-01000215370', 'SR-01000215370-1', 'Q18385814', 'Ethyl (Z)-4-(4-((5-nitrofuran-2-yl)methylene)-3,5-dioxopyrazolidin-1-yl)benzoate', 'PYR-41', 'PYR-41', '418805-02-4']	371.07535	0.95526	missing	mcebio	pluskal_mce_1D2_G18_id
PQAPVTKIEGUPRN-UHFFFAOYSA-N	PQAPVTKIEGUPRN	CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O	CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O	TW-37	['TW-37', '877877-35-5', 'N-[4-(2-tert-Butylphenylsulfonyl)phenyl]-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide', 'tw 37', 'N-(4-((2-(tert-butyl)phenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide', 'FQ8NY4LUO5', 'CHEMBL217354', 'MFCD17010275', '5-(2-isopropylbenzyl)-N-(4-(2-tert-butylphenylsulfonyl)phenyl)-2,3,4-trihydroxybenzamide', 'N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide', 'N-{4-[(2-tert-butylbenzene)sulfonyl]phenyl}-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide', 'Benzamide, N-(4-((2-(1,1-dimethylethyl)phenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-((2-(1-methylethyl)phenyl)methyl)-', 'N-(4-((2-(1,1-Dimethylethyl)phenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-((2-(1-methylethyl)phenyl)methyl)benzamide', 'UNII-FQ8NY4LUO5', 'MLS006010425', 'tw-37?', 'SCHEMBL687266', 'CHEBI:95008', 'DTXSID10466395', 'BCPP000030', 'HMS3651I03', 'TW 37;TW37', 'AMY20584', 'BCP27702', 'CKB87735', 'EX-A2173', 'BDBM50196032', 's1121', 'AKOS015966872', 'CCG-264828', 'CS-0155', 'SB19398', 'NCGC00263208-01', 'NCGC00263208-05', 'AC-32081', 'BP-25408', 'CS-11194', 'HY-12020', 'N-[4-(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide', 'SMR004701450', 'SY008562', 'SW218144-2', 'A922660', 'J-523014', 'BRD-K28360340-001-01-8', 'Q27166769', '(N-[(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide', 'N-(4-((2-Tert-Butylphenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-((2-isopropylphenyl)methyl)benzamide', 'N-[(2-tert-butyl-benzenesulfonyl)-phenyl]-2,3,4-trihydroxy-5-(2-isopropyl-benzyl)-benzamide', 'N-[4-[[2-(1,1-Dimethylethyl)phenyl] sulfonyl]phenyl]-2,3,4-trihydroxy-5-[[2-(1-methyle thyl)phenyl]methyl]benzamide', 'N-(4-(2-tert-butylphenylsulfonyl)phenyl)-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide', 'N-[4-[[2-(1,1-Dimethylethyl)phenyl]sulfonyl]phenyl]-2,3,4-trihydroxy-5-[[2-(1-methylethyl)phenyl]methyl]benzamide', 'TW37', 'FT-0761754', 'EC-000.2360', 'TW-37', 'TW-37', '877877-35-5']	573.218509	4.642790000000007	both	mcebio	pluskal_mce_1D2_G18_id
SHPYXCLUNMOJOB-UHFFFAOYSA-N	SHPYXCLUNMOJOB	O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1	O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1	PK150	['PK150', '2165324-62-7', '1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)urea', '1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea', 'CHEMBL4636848', 'SCHEMBL19668006', 'SHPYXCLUNMOJOB-UHFFFAOYSA-N', 'MFCD32667017', 'PK150?', 'AKOS037648897', 'BS-15980', 'HY-133119', 'CS-0112109', 'D81381', 'PK150', 'PK150', '2165324-62-7']	394.014361	3.5835500000000016	negative	mcebio	pluskal_mce_1D2_G19_id
AFFZCQDLQIEQGB-UHFFFAOYSA-N	AFFZCQDLQIEQGB	NCC(=O)CCC(=O)OCc1ccccc1	NCC(=O)CCC(=O)OCc1ccccc1	benzyl 5-amino-4-oxopentanoate	['benzyl 5-amino-4-oxopentanoate', '163271-21-4', 'benzyl 5-aminolevulinate', 'aminolevulinic-acid-benzyl-ester', 'SCHEMBL1177227', 'CHEMBL4303801', 'AFFZCQDLQIEQGB-UHFFFAOYSA-N', '4-Oxo-5-aminopentanoic acid benzyl ester', '163271-32-7', '5-ALA benzyl ester (hydrochloride)', '5-Aminolevulinic acid benzyl ester hydrochloride', 'Benzyl 5-amino-4-oxopentanoate hydrochloride', 'benzyl 5-amino-4-oxopentanoate;hydrochloride', '5-Aminolevulinic acid benzyl ester, HCl', 'Benzyl-ALA (hydrochloride)', '5-Amino-4-oxopentanoic acid benzyl ester hydrochloride', 'Benzyl-ALA hydrochloride', 'benzyl 5-amino-4-oxopentanoate,hydrochloride', 'delta-aminolevulinic acid benzyl ester hydrochloride', 'SCHEMBL1177668', 'CHEMBL4303408', '5-ALA benzyl ester hydrochloride', 'DTXSID90623924', 'MFCD03695492', 'AKOS022181623', 'BS-21641', 'HY-133100', 'CS-0110809', 'A-6130', '5-AMINO-4-OXOPENTANOICACIDBENZYLESTERHYDROCHLORIDE', 'Benzyl 5-amino-4-oxopentanoate--hydrogen chloride (1/1)', 'benzyl 5-amino-4-oxopentanoate', '5-ALA benzyl ester (hydrochloride)', '163271-32-7']	221.105193	0.9830899999999992	positive	mcebio	pluskal_mce_1D2_G19_id
OQWZIAVXCYIZNN-UHFFFAOYSA-N	OQWZIAVXCYIZNN	CN(C)CCOc1c(NC(=O)C2COc3ccccc3O2)ccc(-c2c[nH]nc2)c1	CN(C)CCOc1c(NC(=O)C2COc3ccccc3O2)ccc(-c2c[nH]nc2)c1	1072959-67-1	['1072959-67-1', 'SR-3677', 'SR3677', 'N-(2-(2-(dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide', 'N-[2-[2-(DIMETHYLAMINO)ETHOXY]-4-(1H-PYRAZOL-4-YL)PHENYL]-2,3-DIHYDRO-1,4-BENZODIOXIN-2-CARBOXAMIDE', 'SR 3677', 'N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide', 'N-{2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide', 'HMS3244C10', 'JMC516642 Compound 5', 'SCHEMBL453528', 'CHEMBL521179', 'BDBM25474', 'DTXSID50648693', 'HMS3244C09', 'HMS3244D09', 'BCP01976', 'EX-A1752', '1072959-67-1 (free base)', 'AKOS027422764', 'CS-1726', 'NCGC00345833-01', 'NCGC00345833-06', 'AC-33204', 'AS-16237', 'HY-13300', 'DB-059617', 'A857436', 'J-522791', 'N-{2-[2-(Dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl}-2,3-dihydro-1,4-benzodioxin-2-carboxamide dihydrochloride', 'FT-0726466', '1072959-67-1', 'SR-3677', '1072959-67-1']	408.179755	0.6477400000000018	positive	mcebio	pluskal_mce_1D2_G19_id
AHFZDNYNXFMRFQ-UHFFFAOYSA-N	AHFZDNYNXFMRFQ	CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2c1cc(Cl)cc2	CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2c1cc(Cl)cc2	Org 27569	['Org 27569', '868273-06-7', 'Org27569', 'ORG-27569', '5-Chloro-3-ethyl-N-(4-(piperidin-1-yl)phenethyl)-1H-indole-2-carboxamide', 'ab120342', '7YW2S3Z2CB', 'CHEMBL1553629', '5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide', '5-chloro-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide', '1H-Indole-2-carboxamide, 5-chloro-3-ethyl-N-(2-(4-(1-piperidinyl)phenyl)ethyl)-', '5-Chloro-3-ethyl-N-(2-(4-(piperidin-1-yl)phenyl)ethyl)-1H-indole-2-carboxamide', 'UNII-7YW2S3Z2CB', 'GTPL7851', 'SCHEMBL18958918', 'DTXSID00660764', 'HMS3651O11', 'BCP08021', 'EX-A2224', 'BDBM50389939', 'MFCD11045300', 's1534', 'AKOS022184226', 'CCG-268766', 'CS-0514', 'LP01016', 'SB19548', 'SDCCGSBI-0633776.P001', '5-chloro-3-ethyl-1h-indole-2-carboxylic acid (2-(4-piperidin-1-yl)phenylethyl)amide', '5-Chloro-3-ethyl-N-[2-[4-(1-piperidinyl)phenyl]ethyl-1H-indole-2-carboxamide', 'NCGC00186033-01', 'AC-32888', 'AS-56123', 'HY-13288', 'Org 27569, >=98% (HPLC)', 'NS00100965', 'SW219411-1', 'A853025', 'J-517342', 'Q7101736', '5-Chloro-3-ethyl-1H-indole-2-carboxylic acid [2-(4-piperidin-1-ylphenyl)ethyl]amide', '5-Chloro-3-ethyl-N-[2-[4-(1-piperidinyl)phenyl]ethyl]-1H-indole-2-carboxamide', '9GL', 'Org 27569', 'Org 27569', '868273-06-7']	409.19209	4.373340000000003	negative	mcebio	pluskal_mce_1D2_G19_id
VRQMAABPASPXMW-HDICACEKSA-N	VRQMAABPASPXMW	COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1	COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1	AZD4547	['AZD4547', '1035270-39-3', 'AZD-4547', 'fexagratinib', 'N-(5-(3,5-dimethoxyphenethyl)-1H-pyrazol-3-yl)-4-((3S,5R)-3,5-dimethylpiperazin-1-yl)benzamide', 'AZD 4547', '2167OG1EKJ', 'CHEBI:63453', 'rel-N-[5-[2-(3,5-Dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3R,5S)-3,5-dimethyl-1-piperazinyl]benzamide', 'KB-74810', 'N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide', 'N-{3-[2-(3,5-Dimethoxyphenyl)ethyl]-1h-Pyrazol-5-Yl}-4-[(3r,5s)-3,5-Dimethylpiperazin-1-Yl]benzamide', 'N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-(cis-3,5-dimethylpiperazin-1-yl)benzamide', 'N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide', 'ABSK091', 'ABSK-091', 'UNII-2167OG1EKJ', '66T', 'N-(5-(2-(3,5-DIMETHOXYPHENYL)ETHYL)-1H-PYRAZOL-3-YL)-4-((3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL)BENZAMIDE', 'fexagratinib [INN]', 'SCHEMBL63884', 'ADSK091', 'N-(5-(3,5-Dimethoxyphenethyl)-1H-pyrazol-3-yl)-4-((3R,5S)-rel-3,5-dimethylpiperazin-1-yl)benzamide', 'GTPL7707', 'SCHEMBL15250892', 'DTXSID80145887', 'VRQMAABPASPXMW-HDICACEKSA-N', 'AMY16612', 'EX-A1578', 'MFCD22580423', 'NSC764239', 'NSC765338', 'NSC799346', 's2801', 'AKOS024464898', 'BCP9000364', 'CCG-269382', 'CS-0971', 'DB12247', 'NSC-764239', 'NSC-765338', 'NSC-799346', 'NCGC00346713-01', 'NCGC00346713-05', 'AC-28442', 'AS-17054', 'HY-13330', 'rel-N-(5-(3,5-Dimethoxyphenethyl)-1H-pyrazol-3-yl)-4-((3R,5S)-3,5-dimethylpiperazin-1-yl)benzamide', 'NS00073078', 'SW219341-1', 'J-000994', 'J-524217', 'Q27074746', 'Benzamide, N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-, rel-', 'N-(5-(3,5-dimethoxyphenethyl)-1H-pyrazol-3-yl)-4-((3R,5S)-3,5-dimethylpiperazin-1-yl)benzamide, rel-', 'N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide', 'N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2H-pyrazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin -1-yl]benzamide', 'N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2H-pyrazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide', 'AZD 4547 [WHO-DD]', 'BENZAMIDE, N-(5-(2-(3,5-DIMETHOXYPHENYL)ETHYL)-1H-PYRAZOL-3-YL)-4-((3R,5S)-3,5-DIMETHYL-1-PIPERAZINYL)-, REL-', 'AZD4547', 'AZD4547', '1035270-39-3']	463.25834	1.8008300000000008	both	mcebio	pluskal_mce_1D2_G19_id
RTIXKCRFFJGDFG-UHFFFAOYSA-N	RTIXKCRFFJGDFG	O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	chrysin	['chrysin', '480-40-0', '5,7-Dihydroxyflavone', '5,7-Dihydroxy-2-phenyl-4H-chromen-4-one', 'Chrysine', '5,7-dihydroxy-2-phenylchromen-4-one', 'Crysin', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl-', 'NSC-407436', 'FLAVONE, 5,7-DIHYDROXY-', 'NSC 407436', 'Chrysinic acid', '5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one', 'EINECS 207-549-7', 'UNII-3CN01F5ZJ5', '5,7-Dihydroxy-2-phenyl-chromen-4-one', 'BRN 0233276', '3CN01F5ZJ5', 'DTXSID1022396', 'CHEBI:75095', 'MFCD00006834', 'NSC407436', '5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one', 'CHEMBL117', 'DTXCID902396', '5-18-04-00076 (Beilstein Handbook Reference)', 'CAS-480-40-0', '5,7-dihydroxy-2-phenyl-4H-benzo[b]pyran-4-one', 'SMR000112318', '5,7-dihydroxy-flavone', 'SR-01000765660', '3ebo', '4des', '57D', 'Chrysin,(S)', '5,7-diOH-Flavone', 'Flavone,7-dihydroxy-', 'Chrysin 99+%', 'Chrysin, 97%', 'Ois 3', 'Spectrum_000245', '5, 7-Dihydroxyflavone', 'CHRYSIN [INCI]', 'CHRYSIN [MI]', 'Prestwick0_000889', 'Prestwick1_000889', 'Prestwick2_000889', 'Prestwick3_000889', 'Spectrum2_000753', 'Spectrum3_001399', 'Spectrum4_000780', 'Spectrum5_001503', 'Chrysin, analytical standard', 'Oprea1_045160', 'SCHEMBL44474', 'BSPBio_000678', 'BSPBio_002514', 'BSPBio_003018', 'KBioGR_001200', 'KBioSS_000725', 'MLS000697728', 'MLS001074879', 'MLS006011841', 'BIDD:ER0484', 'DivK1c_000614', 'SPECTRUM1500709', 'SPECTRUM1505144', 'SPBio_000766', 'SPBio_002897', 'BDBM7461', 'BPBio1_000746', 'GTPL8789', 'MEGxp0_001416', 'ACon1_000087', 'cid_5281607', 'HMS501O16', 'KBio1_000614', 'KBio2_000725', 'KBio2_003293', 'KBio2_005861', 'KBio3_002238', 'NINDS_000614', 'HMS1570B20', 'HMS1921E20', 'HMS2097B20', 'HMS2268I23', 'HMS3468N08', 'HMS3655L20', 'BCP22863', 'Tox21_302335', 'CCG-40148', 'LMPK12110189', 'NSC818102', 's2281', 'AKOS000275936', 'BCP9000172', 'CS-7531', 'DB15581', 'GS-0927', 'NSC-818102', 'SDCCGMLS-0066586.P001', 'IDI1_000614', 'SMP1_000070', 'NCGC00016456-01', 'NCGC00016456-02', 'NCGC00016456-03', 'NCGC00016456-04', 'NCGC00016456-05', 'NCGC00016456-06', 'NCGC00016456-07', 'NCGC00016456-08', 'NCGC00016456-09', 'NCGC00016456-10', 'NCGC00016456-12', 'NCGC00094842-01', 'NCGC00094842-02', 'NCGC00094842-03', 'NCGC00094842-04', 'NCGC00094842-05', 'NCGC00168807-01', 'NCGC00168807-02', 'NCGC00168807-03', 'NCGC00168807-04', 'NCGC00255307-01', 'AC-10052', 'HY-14589', 'NCI60_003886', 'SY050125', 'AB00513947', 'C1652', 'FT-0619846', 'FT-0686390', 'NS00008874', 'SW197197-2', '5,7-Dihydroxy-2-phenyl-4H-chromen-4-one #', '4H-1-Benzopyran-4-one,7-dihydroxy-2-phenyl-', 'C-5980', 'EN300-303044', 'S00112', 'Chrysin 1000 microg/mL in Acetonitrile:Methanol', 'A827426', 'Q973741', 'SR-01000765660-3', 'SR-01000765660-4', '34B3B4AD-EEDD-4943-A1C6-8857D2FAA8E0', '5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one, 9CI', 'BRD-K22861715-001-07-5', 'BRD-K22861715-001-12-5', 'Z1824566175', 'ALBB-015581', 'BBL010449', 'STK801609', 'chrysin', 'Chrysin', '480-40-0']	254.057909	2.03783	both	mcebio	pluskal_mce_1D2_G19_id
CTPOHARTNNSRSR-OUKQBFOZSA-N	CTPOHARTNNSRSR	CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21	CC#CCC(C)C(O)/C=C/C1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21	beraprost	['beraprost', '88430-50-6', '88430-50-6 (free acid)', '4-[2-hydroxy-1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid', 'Beraprost (USAN)', '1H-Cyclopenta(b)benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-', '1H-Cyclopenta[b]benzofuran-5-butanoicacid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-yn-1-yl)-', '4-(2-Hydroxy-1-(3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl)butanoic acid', '4-(1,2,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyloct-6-yne-1-enyl)-5-cyclopenta(b)benzofuranyl)butyrate', 'GTPL1967', 'SCHEMBL1554142', 'SCHEMBL1554145', 'BDBM85181', 'CAS_2352', 'NSC_2352', 'AKOS040750784', 'D02720', 'L024061', 'Q5977854', '(E)-4-(2-hydroxy-1-(3-hydroxy-4-methyloct-1-en-6-ynyl)-2,3,3a,8b-tetrahydro-1H-benzo[d]cyclopenta[b]furan-5-yl)butanoic acid', '4-{4-hydroxy-3-[(1E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-9-yl}butanoic acid', '496807-11-5', 'Beraprost (sodium)', 'BERAPROST SODIUM', '88475-69-8', 'C24H29O5.Na', 'YM533', 'Beraprost sodium salt', 'Beraprost sodium [USAN]', 'MDL 201129', 'ML 1129', 'Beraprost sodium [USAN:INN]', 'C24-H29-O5.Na', 'Befraprost', 'Procyclin', 'EsuberaprostSodium', 'Procylin (TN)', 'Sodium (+-)-(1R,2R,3aS,8bS)-2,3,3a,8b-tetrahydro-2-hydroxy-1-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta(b)benzofuran-5-butyrate', 'D00QFY', 'SCHEMBL1477992', 'Beraprost sodium (JP17/USAN)', 'AKOS015899684', 'LS-57735', 'D01551', '2,3,3A-8B-Tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta[B]benzofuran-5-butanoic acid, sodium salt', 'beraprost', 'Beraprost (sodium)', '496807-11-5']	398.209324	2.7140700000000004	both	mcebio	pluskal_mce_1D2_G19_id
CIJCDFMGZYKSSC-VOTSOKGWSA-N	CIJCDFMGZYKSSC	COc1ccc(S(=O)(=O)Nc2ccccc2C=Cc2ccncc2)cc1	COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1	HMN-154	['HMN-154', '173528-92-2', '(E)-4-(2-(2-(N-(4-Methoxybenzenesulfonyl)amino)phenyl)ethenyl)pyridine', '(E)-4-methoxy-N-(2-(2-(pyridin-4-yl)vinyl)phenyl)benzenesulfonamide', 'Benzenesulfonamide, 4-methoxy-N-[2-[(1E)-2-(4-pyridinyl)ethenyl]phenyl]-', '4-methoxy-N-{2-[(1E)-2-(pyridin-4-yl)ethenyl]phenyl}benzene-1-sulfonamide', '(E)-4-[2-{2-[N-(4-METHOXYBENZENESULFONYL)AMINO]PHENYL}ETHENYL ]PYRIDINE', 'Hmn 154', '(E)-4-[2-{2-[N-(4-methoxybenzenesulfonyl)amino]phenyl}ethenyl]pyridine', 'Benzenesulfonamide, 4-methoxy-N-(2-((1E)-2-(4-pyridinyl)ethenyl)phenyl)-', '4-methoxy-N-[2-[(E)-2-pyridin-4-ylethenyl]phenyl]benzenesulfonamide', 'SCHEMBL5175628', 'SCHEMBL5175631', 'CIJCDFMGZYKSSC-VOTSOKGWSA-N', 'YGA52892', 'AKOS030586399', 'CS-7522', 'AS-72905', 'LS-14760', 'DB-336182', 'HY-103001', 'PK04_181116', 'C73327', 'A927245', '(E)-4-(2-(2-(p-Methoxybenzenesulfonamide)phenyl)ethenyl)pyridine', '(E)-4-[2-[2-[[(p-Methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine', 'Benzenesulfonamide, 4-methoxy-N-(2-(2-(4-pyridinyl)ethenyl)phenyl)-, (E)-', 'HMN154', 'HMN-154', 'HMN-154', '173528-92-2']	366.103813	3.0009500000000013	both	mcebio	pluskal_mce_1D2_G19_id
LWLOLQIXHMFYND-UHFFFAOYSA-N	LWLOLQIXHMFYND	CCn1c(-c2nonc2N)nc2c1c(OCCCN)cnc2C#CCO	CCn1c(-c2nonc2N)nc2c1c(OCCCN)cnc2C#CCO	AKT Kinase Inhibitor	['AKT Kinase Inhibitor', '842148-40-7', '3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]prop-2-yn-1-ol', '3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]prop-2-yn-1-ol', 'CHEMBL523523', 'BDBM25004', 'DTXSID80648505', 'oxadiazole-containing compound, 12c', 'HY-10249A', 'AKOS030526917', 'CS-0528', 'NCGC00378667-01', 'TS-07679', 'F84351', '2-Propyn-1-ol, 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-', 'AKT Kinase Inhibitor', 'AKT Kinase Inhibitor', '842148-40-7']	357.154937	-1.551369999999998	positive	mcebio	pluskal_mce_1D2_G19_id
BFSMGDJOXZAERB-UHFFFAOYSA-N	BFSMGDJOXZAERB	CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1	CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1	Dabrafenib	['Dabrafenib', '1195765-45-7', 'Tafinlar', 'GSK2118436A', 'Dabrafenib (GSK2118436)', 'UNII-QGP4HA4G1B', 'QGP4HA4G1B', 'GSK-2118436A', 'GSK 2118436', 'GSK-2118436', 'CHEBI:75045', '1195765-45-7 (free base)', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-tert-butylthiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'DTXSID20152499', 'Dabrafenib (USAN)', 'GSK 2118436A', 'N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide', 'DABRAFENIB [USAN]', 'BENZENESULFONAMIDE, N-(3-(5-(2-AMINO-4-PYRIMIDINYL)-2-(1,1-DIMETHYLETHYL)-4-THIAZOLYL)-2-FLUOROPHENYL)-2,6-DIFLUORO-', 'Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-', 'N-(3-(5-(2-AMINOPYRIMIDIN-4-YL)-2-TERT-BUTYL-1,3-THIAZOL-4-YL)-2-FLUOROPHENYL)-2,6-DIFLUOROBENZENESULFONAMIDE', 'N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', 'Dabrafenib (Free Base)', 'Dabrafenib [USAN:INN]', 'dabrafenibum', 'Dabrafenib?', 'P06', 'N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide', 'DABRAFENIB [MI]', 'DABRAFENIB [INN]', 'DABRAFENIB [VANDF]', 'DABRAFENIB [WHO-DD]', 'MLS006011052', 'SCHEMBL806377', 'GTPL6494', 'CHEMBL2028663', 'DTXCID8074990', 'BRAF Inhibitor GSK2118436', 'DABRAFENIB, KB-57246', 'L01XE23', 'BFSMGDJOXZAERB-UHFFFAOYSA-N', 'HMS3656D12', 'HMS3672G05', 'AMY10291', 'BCP09341', 'EX-A1320', 'BDBM50428286', 'FD5028', 'MFCD17215684', 'NSC764134', 'NSC800083', 'AKOS024463285', 'AKOS032950004', 'CCG-264736', 'CS-0692', 'DB08912', 'NSC-764134', 'NSC-800083', 'SB13355', 'NCGC00346716-01', 'NCGC00346716-02', 'NCGC00346716-14', 'AC-25889', 'AS-19634', 'HY-14660', 'N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfo', 'SMR004702844', '1ST169306', 'NS00040699', 'S2807', 'SW219503-1', 'D10064', 'AB01565833_02', 'A852141', 'J-004153', 'Q3011604', 'BRD-K09951645-066-01-2', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-(1,1-dimethylethyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'N-{3-(5-(2-aminopyrimidin-4-yl)-2-(1,1-dimethylethyl)thiazol-4-yl)-2-fluorophenyl}-2,6- difluorobenzenesulfonamide', 'N-{3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', 'N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butylthiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', '(GSK2118436) pound notDabrafenib', 'GSK2118436A; GSK2118436', 'Dabrafenib', 'Dabrafenib', '1195765-45-7']	519.101052	3.680920000000001	both	mcebio	pluskal_mce_1D2_G19_id
VTOXDAWUOPMOQO-UHFFFAOYSA-N	VTOXDAWUOPMOQO	C[n+]1ccc(C=Cc2cc3c(cc2)n(CCOCCOCCOCC[N+]2(C)CCCCC2)c2c3cc(C=Cc3cc[n+](C)cc3)cc2)cc1	C[n+]1ccc(/C=C/c2cc3c(cc2)n(CCOCCOCCOCC[N+]2(C)CCCCC2)c2c3cc(/C=C/c3cc[n+](C)cc3)cc2)cc1	1301708-12-2	['1301708-12-2', 'BMVC-8C3O', '9-[2-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole;triiodide', 'EX-A3301', 'AC-36450', 'HY-133234', 'CS-0113530', '1301708-12-2', 'BMVC-8C3O', '1301708-12-2']	661.410121	5.388920000000005	missing	mcebio	pluskal_mce_1D2_G20_id
GOFXWTVKPWJNGD-UWJYYQICSA-N	GOFXWTVKPWJNGD	Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1	Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1	Presatovir	['Presatovir', '1353625-73-6', 'GS-5806', 'Presatovir [USAN:INN]', 'UNII-9628AJ27JA', 'GS 5806', '9628AJ27JA', 'GS5806', 'Methanesulfonamide, N-(2-(((2S)-2-(5-((3S)-3-amino-1-pyrrolidinyl)-6-methylpyrazolo(1,5-a)pyrimidin-2-yl)-1-piperidinyl)carbonyl)-4-chlorophenyl)-', 'N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide', 'N-(2-(((2S)-2-(5-((3S)-3-amino-1-pyrrolidinyl)-6-methylpyrazolo(1,5-A)pyrimidin-2-yl)-1-piperidinyl)carbonyl)-4-chlorophenyl)-methanesulfonamide', 'N-{2-[(2S)-2-{5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carbonyl]-4-chlorophenyl}methanesulfonamide', 'Presatovir [INN]', 'Presatovir (USAN/INN)', 'PRESATOVIR [USAN]', 'PRESATOVIR [WHO-DD]', 'SCHEMBL2738142', 'CHEMBL3410450', 'DTXSID201028097', 'EX-A4885', 'BDBM50541849', 'AKOS030526442', 'CS-4596', 'DB12165', 'GS-5806GS-5806', 'NCGC00522116-02', 'AC-36927', 'AS-56181', 'HY-16727', 'N-(2-((S)-2-(5-((S)-3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl)-4-chlorophenyl)methanesulfonamide', 'NS00073435', 'C72410', 'D11216', 'EN300-18084201', 'Q27271846', 'Presatovir', 'Presatovir', '1353625-73-6']	531.181937	1.82786	positive	mcebio	pluskal_mce_1D2_G20_id
RMVQVAZRAZGSTH-UHFFFAOYSA-N	RMVQVAZRAZGSTH	N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1	N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1	Cysteine Protease inhibitor	"['Cysteine Protease inhibitor', '921625-62-9', ""4-((4'-(Aminomethyl)-[1,1'-biphenyl]-3-yl)oxy)pyrimidine-2-carbonitrile"", 'HY17541A', 'HY-17541A', ""2-Pyrimidinecarbonitrile, 4-[[4'-(aminomethyl)[1,1'-biphenyl]-3-yl]oxy]-"", 'SCHEMBL3277202', 'RMVQVAZRAZGSTH-UHFFFAOYSA-N', '4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile', 'BCP11075', 'WLB62562', 'AKOS027327578', 'SB58799', 'HY-17541', 'MS-24358', 'A916344', ""4-(4'-aminomethyl-biphenyl-3-yloxy)-pyrimidine-2-carbonitrile"", 'FT-0624312', '2-Pyrimidinecarbonitrile, 4-[[4-(aminomethyl)[1,1-biphenyl]-3-yl]oxy]-', ""2-PYRIMIDINECARBONITRILE,4-[[4'-(AMINOMETHYL)[1,1'-BIPHENYL]-3-YL]OXY]-"", 'Cysteine Protease inhibitor (hydrochloride)', '2197053-49-7', 'CysteineproteaseinhibitorHCl', 'Cysteine protease inhibitor HCl', ""4-((4'-(aminomethyl)-[1,1'-biphenyl]-3-yl)oxy)pyrimidine-2-carbonitrile hydrochloride"", 'MFCD28167760', 'Cysteine Protease inhibitor hydrochloride', 'BS-52157', 'Cysteine Protease inhibitor hydrochloride (921625-62-9 free base)', '4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile;hydrochloride', 'Cysteine Protease inhibitor', 'Cysteine Protease inhibitor (hydrochloride)', None]"	302.116761	1.85202	positive	mcebio	pluskal_mce_1D2_G20_id
IHLAQQPQKRMGSS-SCSAIBSYSA-N	IHLAQQPQKRMGSS	NC(=O)CN1CC(O)CC1=O	NC(=O)CN1C[C@H](O)CC1=O	(R)-Oxiracetam	['(R)-Oxiracetam', '68252-28-8', '2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]acetamide', '(R)-(+)-Oxiracetam', '1-Pyrrolidineacetamide, 4-hydroxy-2-oxo-, (R)-', '(R)-2-(4-HYDROXY-2-OXOPYRROLIDIN-1-YL)ACETAMIDE', '(R)-4-Hydroxy-2-oxo-1-pyrrolidineacetamide', 'r-oxiracetam', 'R- oxiracetam', 'CHEMBL4303394', 'SCHEMBL15789330', 'DTXSID30218414', 'AKOS024256226', 'HY-17554', 'MS-22884', 'EN300-314234', 'Z1255379534', '(R)-Oxiracetam', '(R)-Oxiracetam', '68252-28-8']	158.069142	-1.9351	missing	mcebio	pluskal_mce_1D2_G20_id
ODUOJXZPIYUATO-UHFFFAOYSA-N	ODUOJXZPIYUATO	CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1	CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1	Racecadotril	['Racecadotril', '81110-73-8', 'Acetorphan', 'Benzyl 2-(3-(acetylthio)-2-benzylpropanamido)acetate', 'Hidrasec', 'Tiorfan', 'Racecadotril [INN]', 'Tiorfix', 'MFCD00865520', 'NSC-759828', 'benzyl (3-(acetylthio)-2-benzylpropanoyl)glycinate', '(+/-)-ACETORPHAN', '76K53XP4TO', 'Racecadotril (INN)', 'benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate', 'Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-,phenylmethyl ester [CAS]', '(S)-Benzyl 2-(3-(acetylthio)-2-benzylpropanamido)acetate', 'S049; Sinorphan', 'SMR000449320', 'CADOTRIL', 'REDOTIL', 'SR-01000759384', 'Racecadotril [INN:BAN]', 'Benzyl 2-[3-(Acetylthio)-2-benzylpropanamido]acetate', 'DTXSID8045513', 'UNII-76K53XP4TO', 'benzyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate', '2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester', '2-{[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino}acetic acid (phenylmethyl) ester', 'Racecadotril; Benzyl [[(2RS)-2-[(acetylsulfanyl)methyl]-3-phenylpropanoyl]amino]acetate', 'Hidrasec (TN)', 'Prestwick_926', 'Tiorfan (TN)', 'ZEDOTT', 'CPD000449320', 'Prestwick0_000626', 'Prestwick1_000626', 'Prestwick2_000626', 'Prestwick3_000626', 'Racecadotril (Acetorphan)', 'RACECADOTRIL [MI]', 'ACETORPHAN [VANDF]', '(+-)-N-(2-((Acetylthio)methyl)-1-oxo-3-phenylpropyl)glycine phenylmethyl ester', 'Glycine, N-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, phenylmethyl ester', 'Glycine, N-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, phenylmethyl ester, (+-)-', 'BSPBio_000592', 'RACECADOTRIL [MART.]', 'MLS000758279', 'MLS001423958', 'MLS006010032', 'RACECADOTRIL [WHO-DD]', 'SCHEMBL373243', 'SPBio_002811', 'BPBio1_000652', 'CHEMBL2103772', 'CHEBI:91508', 'GTPL11654', 'Racecadotril, >=98% (HPLC)', 'Glycine, N-[(2R)-2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, phenylmethyl ester', 'ODUOJXZPIYUATO-UHFFFAOYSA-N', 'HMS1569N14', 'HMS2051K05', 'HMS2090L07', 'HMS2096N14', 'HMS2232F17', 'HMS3370B22', 'HMS3393K05', 'HMS3656C10', 'HMS3713N14', 'HMS3744I15', 'HMS3884F04', 'Pharmakon1600-01502331', 'RACECADOTRIL [EP MONOGRAPH]', 'BCP14746', 'BCP22637', 'Racecadotril for peak identification', 'BDBM50247884', 'NSC759828', 's2503', 'AKOS015894948', 'AB07493', 'AC-1133', 'CCG-100764', 'CCG-213824', 'CS-1127', 'DB11696', 'HS-0029', 'NC00014', 'NSC 759828', '(+-)-N-(alpha-(Mercaptomethyl)hydrocinnamoyl)glycine, benzyl ester, acetate (ester)', 'NCGC00179511-01', 'NCGC00179511-04', 'BR164305', 'HY-17399', 'SY054810', 'Sinorphan;BAY y 7432; BAY-y 7432', 'FT-0602523', 'FT-0700652', 'NS00009279', 'R0103', 'SW197043-4', 'D08464', 'A840045', 'Q416677', 'SR-01000759384-4', 'SR-01000759384-5', 'Benzyl N-[3-(Acetylthio)-2-benzylpropionyl]glycinate', 'BRD-A08187463-001-03-8', 'N-[3-Acetylthio-2-benzylpropanoyl]glycine benzyl ester', 'N-[3-(Acetylthio)-2-benzylpropionyl]glycine Benzyl Ester', 'Racecadotril, European Pharmacopoeia (EP) Reference Standard', '(RS)-BENZYL N-[3-(ACETYLTHIO)-2-BENZYLPROPANOYL]GLYCINATE', 'N-((R,S)-3-ACETYLTHIO-2-BENZYLPROPANOYL)GLYCINE BENZYL ESTER', '(2-ACETYLSULFANYLMETHYL-3-PHENYL-PROPIONYLAMINO)-ACETIC ACID BENZYL ESTER', 'benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]acetate;Racecadotril', 'Racecadotril for peak identification, European Pharmacopoeia (EP) Reference Standard', '(+/-)-N-(.ALPHA.-(MERCAPTOMETHYL)HYDROCINNAMOYL)GLYCINE, BENZYL ESTER, ACETATE (ESTER)', 'Racecadotril-[d5]', 'DB-015177', 'Racecadotril', 'Racecadotril', '81110-73-8']	385.134779	2.875180000000001	positive	mcebio	pluskal_mce_1D2_G20_id
IXXFZUPTQVDPPK-ZAWHAJPISA-N	IXXFZUPTQVDPPK	CCC1OC(=O)C(C)(F)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cc(-c4cc(N)ccc4)nn3)C(=O)OC12C	CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cc(N)ccc4)nn3)C(=O)O[C@]12C	Solithromycin	['Solithromycin', 'CEM-101', '760981-83-7', 'OP-1068', 'Solithera', 'CEM 101', 'OP 1068', '9U1ETH79CK', 'CEM101', 'OP1068', '(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone', 'Solithromycin [USAN]', 'UNII-9U1ETH79CK', 'Solithromycin [USAN:INN]', '(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-methoxy-3a ,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside', 'EM1', 'SOLITHROMYCIN [INN]', 'SOLITHROMYCIN [JAN]', 'SOLITHROMYCIN [WHO-DD]', 'CHEMBL1232510', 'SCHEMBL19114493', 'GTPL10859', 'DTXSID501028410', '(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-tetradecahydro-1H-oxacyclotetradeca[4,3-d', 'EX-A2272', 'OPT-1068', 'AKOS032947334', 'compound 3 [PMID: 30258539]', 'CS-5053', 'DB09308', 'Solithromycin; CEM-101; OP-1068', 'HY-17593', 'NS00073082', 'T4288', 'T-4288', 'A865552', 'Q7558263', '(1R,2R,4R,6R,7R,8R,10S,13R,14S)-17-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-10-fluoro-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tet', '(3AR,4R,7S,9R,10R,11R,13R,15R,15AR)-1-(4-(4-(3-AMINOPHENYL)-1H-1,2,3-TRIAZOL-1-YL)BUTYL)-4-ETHYL-7-FLUORO-11-METHOXY-3A,7,9,11,13,15-HEXAMETHYL-10-((TRIDEOXY-(DIMETHYLAMINO)-', '(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-methoxy-3a', '(3as,4r,7s,9r,10r,11r,13r,15r,15ar)-1-{4-[4-(3-Aminophenyl)-1h-1,2,3-Triazol-1-Yl]butyl}-4-Ethyl-7-Fluoro-11-Methoxy-3a,7,9,11,13,15-Hexamethyl-2,6,8,14-Tetraoxotetradecahydro-2h-Oxacyclotetradecino[4,3-D][1,3]oxazol-10-Yl 3,4,6-Trideoxy-3-(Dimethylamino)-Beta-D-Xylo-Hexopyranoside', ',7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside', '2H-Oxacyclotetradecino(4,3-d)oxazole-2,6,8,14(1H,7H,9H)-tetrone, 1-(4-(4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl)butyl)-4-ethyl-7-     fluorooctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-10-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-,      (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-', '(1R,2R,4R,6R,7R,8R,10S,13R,14S)-17-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-10-fluoro-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone', 'CEM-101; OP-1068', 'Solithromycin', 'Solithromycin', '760981-83-7']	844.47462	3.842870000000005	both	mcebio	pluskal_mce_1D2_G20_id
VFCXONOPGCDDBQ-QGOAFFKASA-N	VFCXONOPGCDDBQ	CN(C)c1ccc(C=C2C(=O)Nc3ccccc23)c2ccccc12	CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc23)c2ccccc12	MAZ51	['MAZ51', '163655-37-6', '(E)-3-((4-(dimethylamino)naphthalen-1-yl)methylene)indolin-2-one', '3-((4-(dimethylamino)naphthalen-1-yl)methylene)indolin-2-one', '2H-Indol-2-one, 3-[[4-(dimethylamino)-1-naphthalenyl]methylene]-1,3-dihydro-', 'MAZ51?', 'EX-A1914', 'AKOS040759426', 'AC-36245', 'BS-47780', 'HY-116624', 'CS-0066097', 'S0765', 'E73474', 'J-010073', 'MAZ51', 'MAZ51', '163655-37-6']	314.141913	3.0994400000000013	positive	mcebio	pluskal_mce_1D2_G20_id
YRRKLBAKDXSTNC-WEVVVXLNSA-N	YRRKLBAKDXSTNC	CNC(=O)ON=CC(C)(C)S(C)(=O)=O	CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O	Aldoxycarb	['Aldoxycarb', 'Sulfocarb', 'Standak', 'ALDICARB SULFONE', '1646-88-4', 'Aldicarb (sulfone)', 'Temik sulfone', 'Aldicarb-sulfone', 'Propanal, 2-methyl-2-(methylsulfonyl)-, O-[(methylamino)carbonyl]oxime', 'RCRA waste no. P203', 'Aldicarb-d3Sulfone', 'UC-21865', '2-Methyl-2-(methylsulfonyl)propionaldehyde O-(methylcarbamoyl)oxime', 'Propionaldehyde, 2-methyl-2-(methylsulfonyl)-, O-(methylcarbamoyl)oxime', 'IL70ANS043', 'CHEBI:82051', 'Propanal, 2-methyl-2-(methylsulfonyl)-, O-((methylamino)carbonyl)oxime', '2-Methyl-2-(methylsulfonyl)propanal O-((methylamino)carbonyl)oxime', '2-methyl-2-(methylsulfonyl)propanal O-[(methylamino)carbonyl]oxime', 'DTXCID503862', 'Aldoxycarbe', 'Yangdimiewei', 'Caswell No. 011AA', 'Aldoxycarbe [ISO-French]', 'CAS-1646-88-4', 'Aldoxycarb [ANSI:BSI:ISO]', 'UCES', 'ENT 4.9', 'ENT AI3-29261', 'EINECS 216-710-0', 'DTXSID6023862', 'EPA Pesticide Chemical Code 110801', 'BRN 1971375', 'UNII-IL70ANS043', 'AI3-29261', '2-Mesyl-2-methylpropionaldehyde O-methylcarbamoyloxime', '2-Methyl-2-methylsulphonylpropionaldehyde O-methylcarbamoyloxime', 'ALDOXYCARB [ISO]', '2-Methyl-2-(methylsulphonyl)propionaldehyde O-(methylcarbamoyl)oxime', 'SCHEMBL23560', 'CHEMBL2138916', '(1E)-2-Methyl-1-(([(methylamino)carbonyl]oxy)imino)-2-(methylsulfonyl)propane #', 'Carbamic acid, methyl-, O-[[2-methyl-2-(methylsulfonyl)propylidene]amino] deriv.', '2-Methyl-2-(methylsulfonyl)propanal O-(methylcarbamoyl)oxime', 'Tox21_201338', 'Tox21_303266', 'AKOS015912931', 'AKOS040759209', 'Propanal, 2-methyl-2-(methylsulfonyl)-, O-((methylamino)carbonyl) oxime', 'CS-3316', 'NCGC00160630-01', 'NCGC00160630-02', 'NCGC00160630-03', 'NCGC00257229-01', 'NCGC00258890-01', 'HY-17530', 'MS-23243', 'C18906', 'Aldicarb-sulfone, PESTANAL(R), analytical standard', 'J-010159', 'J-519547', '[(E)-(2-methyl-2-methylsulfonylpropylidene)amino] N-methylcarbamate', '2-Methyl-2-(methylsulfonyl)propanal-O-((methylamino)carbonyl)oxime', 'PROPANAL, 2-METHYL-2-(METHYLSULFONYL)-, O- ((METHYLAMINO)CARBONYL) OXIME', '1795135-15-7', 'DTXSID50859666', 'MFCD00041804', '(E)-(2-methanesulfonyl-2-methylpropylidene)amino N- methylcarbamate', 'Aldoxycarb', 'Aldicarb (sulfone)', '1646-88-4']	222.067428	0.1513999999999999	missing	mcebio	pluskal_mce_1D2_G20_id
LCGNLQSOSJFLKR-UHFFFAOYSA-N	LCGNLQSOSJFLKR	Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1	Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1	VER-246608	['VER-246608', '1684386-71-7', 'N-[4-(2-Chloro-5-Methylpyrimidin-4-Yl)phenyl]-N-(4-{[(Difluoroacetyl)amino]methyl}benzyl)-2,4-Dihydroxybenzamide', 'CHEMBL3727577', 'N-(4-(2-chloro-5-methylpyrimidin-4-yl)phenyl)-N-(4-((2,2-difluoroacetamido)methyl)benzyl)-2,4-dihydroxybenzamide', 'N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]methyl]phenyl]methyl]-2,4-dihydroxybenzamide', 'N-[4-(2-Chloro-5-methyl-4-pyrimidinyl)phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]methyl]phenyl]methyl]-2,4-dihydroxy-benzamide', 'GTPL9350', 'SCHEMBL16586236', '4v25', 'LCGNLQSOSJFLKR-UHFFFAOYSA-N', 'BCP29722', 'EX-A3785', 'BDBM50236530', 'AKOS040742812', 'HY-12492', 'MS-30103', 'CS-0011787', 'VER 246608; VER246608', 'G14475', 'Q27465596', 'N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-({4-[(2,2-difluoroacetamido)methyl]phenyl}methyl)-2,4-dihydroxybenzamide', 'SZ6', 'VER-246608', 'VER-246608', '1684386-71-7']	552.137589	3.3406300000000018	both	mcebio	pluskal_mce_1D2_G20_id
ZMPDEBWNVHAKBB-UHFFFAOYSA-N	ZMPDEBWNVHAKBB	O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cc(C(F)(F)F)ccc2)cc1	O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cc(C(F)(F)F)ccc2)cc1	TBOPP	"['TBOPP', '1996629-79-8', ""1-(2-Oxo-2-(3'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)ethyl)-5-(pyrrolidin-1-ylsulfonyl)pyridin-2(1H)-one"", '1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one', 'SCHEMBL18038967', 'ZMPDEBWNVHAKBB-UHFFFAOYSA-N', 'EX-A3630', 'AKOS040740036', 'MS-29117', 'HY-124711', 'CS-0087393', 'E73452', ""1-[2-(3'-(trifluoromethyl)-(1,1'-biphenyl)-4-yl)-2-oxoethyl]-5-pyrrolidinylsulfonyl-2 (1h)-pyridone"", ""1-{2-oxo-2-[3'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]ethyl}-5-(pyrrolidine-1-sulfonyl)pyridin-2-one"", 'TBOPP', 'TBOPP', '1996629-79-8']"	490.117413	4.503940000000004	both	mcebio	pluskal_mce_1D2_G20_id
JJFJQFJFFVLMCX-UHFFFAOYSA-N	JJFJQFJFFVLMCX	O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1	O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1	Malic Enzyme inhibitor ME1	['Malic Enzyme inhibitor ME1', '522649-59-8', '3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione', '4-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazin-4-ium-1-yl]phenolate', 'STK067530', 'AKOS000588353', 'AKOS022006177', 'CCG-114806', 'MS-25437', 'HY-124861', 'CS-0088697', 'G13220', 'ME1', 'Malic Enzyme inhibitor ME1', 'Malic enzyme inhibitor ME1', '522649-59-8']	351.158292	0.6226699999999996	positive	mcebio	pluskal_mce_1D2_G21_id
IJHWVENTEFSNBC-OFPUNPKKSA-N	IJHWVENTEFSNBC	CC(C)NCCCCC(NC(=O)C1CCC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCCNC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2cc3ccccc3cc2)C(=O)NCC(=O)N1)C(N)=O	CC(C)NCCCC[C@H](NC(=O)[C@H]1CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2cc3ccccc3cc2)C(=O)NCC(=O)N1)C(N)=O	LY2510924	['LY2510924', '1088715-84-7', 'N(1)Phe-D-Tyr-Lys(iPr)-D-Arg-2Nal-Gly-D-Glu(1)-Lys(iPr)-NH2', '(2S,5R,8S,11R,14S,20R)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxamide', 'EX-A1847', 'CS-6878', 'AC-36208', 'HY-12488', 'LY2510924', 'LY2510924', '1088715-84-7']	1188.680785	-0.3025600000000145	missing	mcebio	pluskal_mce_1D2_G21_id
VDCWAGBPDCXRDU-UHFFFAOYSA-N	VDCWAGBPDCXRDU	Cc1cc(=O)c2c(O)cc(OCC3CS3)cc2o1	Cc1cc(=O)c2c(O)cc(OCC3CS3)cc2o1	HSP27 inhibitor J2	['HSP27 inhibitor J2', '2133499-85-9', '5-hydroxy-2-methyl-7-(thiiran-2-ylmethoxy)chromen-4-one', '5-Hydroxy-2-methyl-7-(thiiran-2-ylmethoxy)-4H-chromen-4-one', 'CHEMBL4177004', 'SCHEMBL20567529', 'AKOS040759101', 'J2', 'MS-23731', 'HY-124653', 'CS-0087244', 'G16989', 'HSP27 inhibitor J2', 'HSP27 inhibitor J2', '2133499-85-9']	264.04563	1.79316	positive	mcebio	pluskal_mce_1D2_G21_id
GJFCSAPFHAXMSF-UXBLZVDNSA-N	GJFCSAPFHAXMSF	Cc1c(Nc2nccc(-c3cnccc3)n2)ccc(NC(=O)c2cc(NC(=O)C=CCN(C)C)ccc2)c1	Cc1c(Nc2nccc(-c3cnccc3)n2)ccc(NC(=O)c2cc(NC(=O)/C=C/CN(C)C)ccc2)c1	JNK-IN-8	['JNK-IN-8', '1410880-22-6', 'JNK Inhibitor XVI', 'JNK-IN-8 (GMP)', '3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide', '(E)-3-(4-(dimethylamino)but-2-enamido)-N-(3-methyl-4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide', '1644498-56-5', 'Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[3-methyl-4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', '3-(4-(Dimethylamino)but-2-enamido)-N-(3-methyl-4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide', '3-[4-(dimethylamino)but-2-enamido]-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide', 'JNK-IN8', 'GTPL8058', 'CHEMBL2216824', 'SCHEMBL14979761', 'BDBM86633', 'DTXSID40720937', 'CHEBI:124918', 'BCP09744', 'EX-A2206', 'HY-13319G', 's4901', 'AKOS030526496', 'CCG-269758', 'CS-0601', 'NCGC00386243-05', 'AC-30624', 'AS-75064', 'HY-13319', 'CS-0626097', 'SW219193-1', 'C72618', 'J-007458', 'Z2568741313', '3-(4-(dimethylamino)but-2-enamido)-N-(3-methyl-4-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)benzamide', '3-{[(2E)-4-(Dimethylamino)but-2-enoyl]amino}-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide', 'JNK-IN-8', 'JNK-IN-8', '1410880-22-6']	507.238273	2.887340000000001	both	mcebio	pluskal_mce_1D2_G21_id
WCEDGRTWDSHZHF-UHFFFAOYSA-N	WCEDGRTWDSHZHF	Cc1ccc(C(=O)Nc2c(C(N)=O)nc(Nc3ccccc3)s2)cc1	Cc1ccc(C(=O)Nc2c(C(N)=O)nc(Nc3ccccc3)s2)cc1	1228280-29-2	['1228280-29-2', 'KY 05009', '5-(4-methylbenzamido)-2-(phenylamino)thiazole-4-carboxamide', 'KY-05009', 'CHEMBL3764451', '5-[(4-methylbenzoyl)amino]-2-(phenylamino)-4-thiazolecarboxamide', 'SCHEMBL3393548', 'BDBM50139421', 'AKOS032946381', 'NCGC00507740-01', 'AS-56041', 'HY-124745', 'CS-0087537', 'KY-05009, >=98% (HPLC)', 'W13427', '2-anilino-5-[(4-methylbenzoyl)amino]-1,3-thiazole-4-carboxamide', '5-(4-METHYLBENZAMIDO)-2-(PHENYLAMINO)-1,3-THIAZOLE-4-CARBOXAMIDE', 'MFCD29059915', '1228280-29-2', 'KY-05009', '1228280-29-2']	352.099397	2.24036	both	mcebio	pluskal_mce_1D2_G21_id
GMZCYCKIXQZORP-UHFFFAOYSA-N	GMZCYCKIXQZORP	COc1c(C(=O)Nc2cc3c(cc2)CCNCC3)ccc(-c2c[nH]nc2)c1	COc1c(C(=O)Nc2cc3c(cc2)CCNCC3)ccc(-c2c[nH]nc2)c1	MELK-TI	['MELK-TI', '1610586-62-3', 'CHEMBL3355059', '2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide', 'JNJ47117096', '45R', 'MELK-T1?', 'GTPL9366', 'SCHEMBL23818372', 'BCP26188', 'BDBM50043341', 'compound 7 [PMID: 25589925]', 'AC-35501', 'JNJ-47117096', 'A903708', '2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)benzamide', 'MELK-T1', '1610536-69-0', 'JNJ-47117096 hydrochloride', 'MELK-T1 HCl', '1610536-69-0 (HCl)', '2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)benzamide hydrochloride', 'MELK-T1 hydrochloride', 'jnj47117096 hcl', 'AC-35502', 'HY-12420', 'MS-26752', 'CS-0011272', 'A903707', '2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide;hydrochloride', 'MELK-TI', 'JNJ-47117096 hydrochloride', '1610536-69-0']	362.174276	1.6386299999999991	negative	mcebio	pluskal_mce_1D2_G21_id
QSVDQIXSUDHAOF-UHFFFAOYSA-N	QSVDQIXSUDHAOF	COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O	COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O	MKC9989	['MKC9989', '1338934-20-5', '7-hydroxy-6-methoxy-3-(2-(2-methoxyethoxy)ethyl)-4-methyl-2-oxo-2h-chromene-8-carbaldehyde', '7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methyl-2-oxochromene-8-carbaldehyde', 'CHEMBL3668100', 'SCHEMBL14916317', 'BDBM160417', 'AKOS040733757', 'CS-7770', 'AC-37090', 'HY-12399', 'MS-25092', 'G14446', 'US9040714, 127', 'CID 89542001', 'MKC9989', 'MKC9989', '1338934-20-5']	336.120903	1.21614	both	mcebio	pluskal_mce_1D2_G21_id
JYXHZDNTBJUJNH-UHFFFAOYSA-N	JYXHZDNTBJUJNH	Cn1cc(-c2nn3c(Sc4cc5cn(C)nc5cc4)nnc3cc2)cn1	Cn1cc(-c2nn3c(Sc4cc5cn(C)nc5cc4)nnc3cc2)cn1	c-Met inhibitor 1	['c-Met inhibitor 1', '1357072-61-7', '6-(1-METHYL-1H-PYRAZOL-4-YL)-3-((2-METHYL-2H-INDAZOL-5-YL)THIO)-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE', '3-(2-methylindazol-5-yl)sulfanyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine', 'FD5012', 'SCHEMBL509206', 'JYXHZDNTBJUJNH-UHFFFAOYSA-N', 'BCP14643', 'MFCD26960936', 'AKOS027251519', 'CS-1557', 'NCGC00378960-01', 'AS-56844', 'HY-15735', 'A927590', '2-METHYL-5-{[6-(1-METHYLPYRAZOL-4-YL)-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL]SULFANYL}INDAZOLE', '6-(1-Methyl-1H-pyrazol-4-yl)-3-(2-methyl-2H-indazol-5-ylthio)-[1,2,4]triazolo[4,3-b]pyridazine', 'c-Met inhibitor 1', 'c-Met inhibitor 1', '1357072-61-7']	362.106213	1.3240299999999998	both	mcebio	pluskal_mce_1D2_G21_id
TXEIIPDJKFWEEC-UHFFFAOYSA-N	TXEIIPDJKFWEEC	O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2	O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2	TAFAMIDIS	"['TAFAMIDIS', '594839-88-0', 'Vyndamax', 'FX-1006', '2-(3,5-Dichlorophenyl)-1,3-Benzoxazole-6-Carboxylic Acid', '2-(3,5-Dichlorophenyl)-6-benzoxazole carboxylic acid', 'tafamidisum', '8FG9H9D31J', 'CHEBI:78538', '2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carboxylic acid', 'C14H7Cl2NO3', 'UNII-8FG9H9D31J', '2-(3,5-dichlorophenyl)benzoxazole-6-carboxylic acid', 'FX1006', 'FX-1005', 'PF-06291826(Tafamidis)', 'DTXSID00208185', '594839-88-0 (free acid)', 'MFCD16621109', '6-Benzoxazolecarboxylic acid, 2-(3,5-dichlorophenyl)-', 'TAFAMIDIS (MART.)', 'TAFAMIDIS [MART.]', 'Tafamidis [USAN]', 'Tafamidis [USAN:INN]', '4his', 'tafamidis-meglumine', 'Vyndamax (TN)', '3MI', 'TAFAMIDIS [INN]', 'TAFAMIDIS [JAN]', 'TAFAMIDIS [MI]', 'TAFAMIDIS [WHO-DD]', 'Tafamidis (JAN/USAN/INN)', 'SCHEMBL442508', 'GTPL8378', 'TAFAMIDIS [ORANGE BOOK]', 'CHEMBL2103837', 'DTXCID20130676', 'N07XX08', 'HMS3741E09', 'BCP29089', 'EX-A3575', 'BDBM50197883', 's6465', 'AKOS017550076', 'DB11644', 'VS-0125', 'NCGC00390731-01', '137464-18-7', 'HY-14852', 'SY217402', 'NS00072572', 'C75776', 'D09673', 'EN300-307185', 'A869196', 'Q519447', 'Z1443584665', 'Discontinued until Pfizer approves it for our agreement""""', '2-(3,5-Dichlorophenyl)-1,3-benzoxazole-6-carboxylic  acid', 'DB-072645', 'FT-0674793', 'A14111', '2-(3,5-Dichloro-phenyl)-benzooxazole-6-carboxylic acid', '951395-08-7', 'Tafamidis meglumine', 'Vyndaqel', 'Fx-1006A', 'Fx1006A', 'Fx 1006A', 'ZU7CF08A1A', 'CHEBI:79345', '951395-08-7 (meglumine)', '(2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentaol 2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carboxylate', '(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentaol 2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carboxylic acid', 'UNII-ZU7CF08A1A', 'Tafamidis meglumine [USAN]', 'Tafamidis meglumine [USAN:INN]', 'Vyndaqel (TN)', 'C21H24Cl2N2O8', 'CHEMBL2105675', 'SCHEMBL14783506', 'TAFAMIDIS MEGLUMINE [MI]', 'Tafamidis meglumine (JAN/USAN)', 'DTXSID50915094', 'TAFAMIDIS MEGLUMINE [JAN]', 'EX-A3550', 'HY-14852A', 'MFCD28502032', 'TAFAMIDIS MEGLUMINE [WHO-DD]', 'AKOS037649321', 'AT18247', 'D-Glucitol, 1-deoxy-1-(methylamino)-, 2-(3,5-dichlorophenyl)-6-benzoxazolecarboxylate', 'TAFAMIDIS MEGLUMINE [ORANGE BOOK]', 'BS-18043', 'CS-0045567', 'PF-06291826', 'D09674', 'Q27148396', '1-deoxy-1-(methylazaniumyl)-D-glucitol 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate', '2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid--1-deoxy-1-(methylamino)-D-glucitol (1/1)', '2-(3,5-Dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid--1-deoxy-1-(methylamino)hexitol (1/1)', '2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', 'D-GLUCITOL, 1-DEOXY-1-(METHYLAMINO)-, 2-(3,5-DICHLOROPHENYL)-6-BENZOXAZOLECARBOXYLATE (1:1)', 'D-GLUCO-2,3,4,5,6-PENTAHYDROXY-N-METHYLHEXAN-1-AMINIUM 2-(3,5-DICHLOROPHENYL)BENZOXAZOLE-6-CARBOXYLATE', 'TAFAMIDIS', 'Tafamidis meglumine', '951395-08-7']"	306.980298	3.636650000000001	negative	mcebio	pluskal_mce_1D2_G21_id
YUFCOOWNNHGGOD-UMMCILCDSA-N	YUFCOOWNNHGGOD	Nc1nc(=O)c2c([nH]1)n(C1OC3COP(=O)(O)OC3C1O)c(Br)n2	Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@@H]3COP(=O)(O)O[C@H]3[C@H]1O)c(Br)n2	51116-01-9	"['51116-01-9', '8-Bromo-cGMP (sodium)', '8-bromo-cGMP', '31356-94-2', '8-Bromocyclic GMP', '8-Br-Cyclic GMP', '8-Br-cGMP', ""8-Bromoguanosine 3',5'-cyclic monophosphate"", '8-Bromocyclic guanosine monophosphate', ""8-Bromoguanosine 3',5'-monophosphate"", ""8-bromo-3',5'-cyclic GMP"", 'CHEBI:64108', 'Br Cgmp', ""8-BROMOGUANOSINE-3',5'-cyclic-MONOPHOSPHORIC ACID"", ""8-bromoguanosine 3',5'-(hydrogen phosphate)"", '8-Bromo cgmp', '9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-1H-purin-6-one', ""8-Bromoguanosine 3', 5' -cyclic monophosphoric acid"", '8-Bromo-cyclic GMP', '2-Amino-8-Bromo-9-[(2r,4ar,6r,7r,7as)-2,7-Dihydroxy-2-Oxotetrahydro-2h,4h-2lambda~5~-Furo[3,2-D][1,3,2]dioxaphosphinin-6-Yl]-1,9-Dihydro-6h-Purin-6-One', '6J7', ""8-Bromoguanosine, cyclic 3',5'-(hydrogen phosphate)"", 'SCHEMBL3991263', 'CHEMBL1741141', 'DTXSID50953395', ""Guanosine, 8-bromo-, cyclic 3',5'-(hydrogen phosphate)"", 'J-018395', 'Q4644268', '51116-01-9', '8-Bromo-cGMP (sodium)', '51116-01-9']"	422.957946	-0.6707400000000003	negative	mcebio	pluskal_mce_1D2_G21_id
DHMTURDWPRKSOA-RUZDIDTESA-N	DHMTURDWPRKSOA	NC(=O)N1CCC(CC(=O)N2CCC(C3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1	NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1	Lonafarnib	['Lonafarnib', '193275-84-2', 'Sarasar', 'Sch66336', 'Sch 66336', 'Sch-66336', 'Zokinvy', 'lonafarnibum', 'UNII-IOW153004F', 'IOW153004F', 'CHEMBL298734', '(+)-4-(2-(4-(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-yl)-piperidin-1-yl))-2-oxoethyl)-piperidine-1-carboxamide', 'CHEBI:47097', 'Lonafarnib [USAN]', 'DTXSID90172927', 'NSC719467', '(R)-4-(2-(4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl)-2-oxoethyl)piperidine-1-carboxamide', '1-Piperidinecarboxamide, 4-(2-(4-((11R-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-yl)-1-piperidinyl)-2-oxoethyl)-', '1-PIPERIDINECARBOXAMIDE, 4-[2-[4-[(11R)-3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL]-1-PIPERIDINYL]-2-OXOETHYL]-', '4-[2-[4-(6,15-Dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide', '4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide', '1-Piperidinecarboxamide, 4-(2-(4-((11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-yl)-1-piperidinyl)-2-oxoethyl)-', '4-(2-{4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide', 'SMR004701448', 'Lonafarnib (USAN/INN)', 'Lonafarnib [USAN:INN]', 'Lonafarnib (SCH66336)', '4-(2-(4-(8-Chloro-3,10-dibromo-6,11-dihydro-5H-benzo-(5,6)-cyclohepta(1,2-b)-pyridin-11(R)-yl)-1-piperidinyl)-2-oxo-ethyl)-1-piperidinecarboxamide', '4-(2-(4-((11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-yl)piperidin-1-yl)-2-oxoethyl)piperidine-1-carboxamide', 'SCH-066336', '4-[2-[4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-piperidinyl]-2-oxoethyl]-1-piperidinecarboxamide', '1o5m', 'LONAFARNIB [MI]', 'LONAFARNIB [INN]', 'LONAFARNIB [WHO-DD]', 'SCHEMBL19032', 'MLS006010423', 'MLS006011106', 'GTPL8024', 'DTXCID5095418', 'LONAFARNIB [ORANGE BOOK]', 'Lonafarnib, >=98% (HPLC)', 'BDBM14459', 'BCP07027', 'EX-A1630', 's2797', 'AKOS005145760', 'CCG-270312', 'CS-0792', 'DB06448', 'NSC-719467', 'NCGC00346707-01', 'AC-32661', 'AS-56182', 'HY-15136', 'NS00069646', 'SW220034-1', 'C73675', 'D04768', 'EN300-18167093', 'J-514232', 'Q3258910', '(+)-4-[2-[4-(8-Chloro-3,10-dibromo-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11(R)-yl)-1-piperidin-yl]-2-oxo-ethyl]-1-piperidinecarboxamide', '(+)-4[2-[4-(8-Chloro-3,11-dihydro-5H-benzo[5,6] cyclohepta[1,2-b]-pyridin-11(R)-yl-1-piperidinyl]-2-oxo-ethyl]-1-piperidinecarboxamide', '4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide', '4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide', '4-[2-[4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridin-11-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide', '4-[2-[4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5h-Benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-Piperidinyl]-2-oxoethyl]-1-Piperidi necarboxamide', '(non-labelled)Lonafarnib-d9', 'Lonafarnib', 'Lonafarnib', '193275-84-2']	636.050228	5.691060000000006	both	mcebio	pluskal_mce_1D2_G22_id
UAIUNKRWKOVEES-UHFFFAOYSA-N	UAIUNKRWKOVEES	Cc1c(N)c(C)cc(-c2cc(C)c(N)c(C)c2)c1	Cc1c(N)c(C)cc(-c2cc(C)c(N)c(C)c2)c1	54827-17-7	"['54827-17-7', ""3,3',5,5'-TETRAMETHYLBENZIDINE"", ""3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine"", 'TMB', ""3,5,3',5'-Tetramethylbenzidine"", 'tmb substrate', 'bm blue', ""3,3',5,5'-tetramethyl benzidine"", 'MFCD00007748', ""3,3',5,5'-tetramethylbiphenyl-4,4'-diamine"", '3B3T5CB8EO', '4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline', ""4,4'-Bi-2,6-xylidine"", ""3,3',5,5'-Tetramethyl(1,1'-biphenyl)-4,4'-diamine"", ""3,3',5,5'-Tetramethyl-(1,1'-biphenyl)-4,4'-diamine"", ""(1,1'-Biphenyl)-4,4'-diamine, 3,3',5,5'-tetramethyl-"", ""[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-"", 'DTXSID5026120', ""4,4'-Diamino-3,3',5,5'-tetramethylbiphenyl"", ""3,3',5,5'-tetramethylbenzidine (tmb)"", 'DTXCID406120', 'CCRIS 4727', 'CAS-54827-17-7', ""3,3',5,5'-Tetramethylbenzidine, free base"", 'HSDB 4331', 'EINECS 259-364-6', 'UNII-3B3T5CB8EO', 'BRN 2808541', ""3,3',5',5-tetramethylbenzidine"", ""3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate"", 'Sure Blue TMB', ""3,3',5,5'-Tetramethylbenzidine dihydrochloride dihydrate"", 'TMB Blotting Plus', 'COLORBURST BLUE', 'POTASSIUM-BLUE MAX', 'SCHEMBL9669', 'YSWG199', 'MLS002302991', 'BIDD:GT0611', 'CHEMBL1331128', ""3,3'5,5'-tetramethylbenzidine"", ""3,3',5,5'-tetramethylbenzidin"", ""3,3,5',5'-Tetramethylbenzidine"", 'HMS3039D06', ""3,3',5,5'-tetramethyl-benzidine"", 'BCP29480', 'Tox21_201500', 'Tox21_303150', 'AKOS015951007', 'AC-7488', 'AM62715', 'NCGC00091075-01', 'NCGC00091075-02', 'NCGC00257085-01', 'NCGC00259051-01', 'AS-12643', 'BP-27867', 'BP-27868', 'HY-15930', 'SMR001307307', 'SY012853', ""3,3',5,5'-Tetramethylbenzidine, Reagent"", 'DB-021794', ""3,3',5,5'-Tetramethylbenzidine, >=99%"", 'NS00015731', 'T1023', 'T2573', ""3,3',5,5'-TETRAMETHYLBENZIDINE [MI]"", 'O10897', 'T-2095', 'T-2100', 'T-2101', 'T-2102', ""3,3',5,5'-TETRAMETHYLBENZIDINE [HSDB]"", ""3,3',5,5'-Tetramethylbenzidine, standard for GC"", 'A830377', ""3,3',5,5'-Tetramethylbenzidine, >=98% (TLC)"", 'Q2259258', '1-AMINO-1,2,3,4-TETRAHYDRO-1-NAPHTHOICACID', ""3,3',5,5'-Tetramethylbenzidine, >=98.0% (NT)"", ""(1,1'-Biphenyl)-4,4-diamine, 3,3',5,5'-tetramethyl-"", ""3,3',5,5'-Tetramethyl[1,1'-biphenyl]-4,4'-diamine #"", ""3,3',5,5'-Tetramethylbenzidine, tablet, 1 mg substrate per tablet"", ""BM Blue POD Substrate, soluble, 3,3'-5,5'-Tetramethylbenzidine (TMB)"", '3,3 inverted exclamation mark ,5,5 inverted exclamation mark -Tetramethylbenzidine', 'BM blue;3,3 inverted exclamation marka,5,5 inverted exclamation marka-Tetramethylbenzidine', '3,3 OE,5,5 OE-Tetramethylbenzidine pound>>BM blue; Sure Blue TMB; TMB Blotting Plus; TMB substrate pound>>TMB', 'InChI=1/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H', 'TMBZ', 'tmb plus', 'tmb, soluble', 'tmb-e', 'tmb/h', 'tmb/m', 'tmb+ one-step substrate system', 'tmb-m', 'tmb/e', 'tmb blue one-step substrate system', 'Sure Blue TMBBM blue', ""3,3',5,5'-tetramethylbenzidine substrate"", ""3,3',5,5'-tetramethylbenzidine liquid substrate, super slow"", ""3,3',5,5',tetramethyl benzidine"", ""3,3',5,5'-tetramethylbenzidine liquid substrate, slow kinetic form"", 'FT-0614007', ""3, 3',5 ,5'-tetramethylbenzidine liquid substrate, supersensitive"", '64285-73-0', 'TMB (dihydrochloride)', ""3,3',5,5'-Tetramethylbenzidine dihydrochloride"", 'TMB dihydrochloride', ""[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-, dihydrochloride"", '207738-08-7', 'TMB (dihydrochloride hydrate)', 'MFCD00012961', ""3,3',5,5'-Tetramethylbenzidine DiHCl"", '4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrochloride', ""3,3',5,5'-Tetramethylbenzidine dihydrochloride anhydrous"", 'BM blue dihydrochloride hydrate;Sure Blue TMB dihydrochloride hydrate', ""(1,1'-Biphenyl)-4,4'-diamine, 3,3',5,5'-tetramethyl-, dihydrochloride"", 'MFCD00150104', 'C16H22Cl2N2', 'EINECS 264-769-6', ""(1,1'-Biphenyl)-4,4'-diamine, 3,3',5,5'-tetramethyl-, hydrochloride (1:2)"", 'SCHEMBL472235', 'DTXSID6070067', 'BCP31645', ""3,3',5,5'-Tetramethyl(1,1'-biphenyl)-4,4'-diamine dihydrochloride"", '4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline dihydrochloride', 's6822', 'AKOS015966729', 'AC-24636', 'DS-13669', 'SY060382', 'FT-0614008', 'FT-0660577', ""3,3',5,5'-Tetramethylbenzidinedihydrochloride"", 'O10900', 'T-2145', 'T-2150', 'A834702', '3,3,5,5-TETRAMETHYLBENZIDINEDIHYDROCHLORIDE', ""3,3',5,5'-Tetramethylbenzidine, dihydrochloride hydrate"", ""3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate,98+%"", ""3,3',5,5'-tetramethylbiphenyl-4,4'-diamine dihydrochloride"", ""4,4'-Diamino-3,3',5,5'-tetramethylbiphenyl dihydrochloride"", ""3,3',5,5'-Tetramethylbenzidine dihydrochloride, tablet, 1 mg substrate per tablet"", ""TMB dihydrochloride;[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-, dihydrochloride"", '3,3 inverted exclamation mark ,5,5 inverted exclamation mark -Tetramethylbenzidine Dihydrochloride', 'BM blue dihydrochloride; Sure Blue TMB dihydrochloride', '54827-17-7', 'TMB (dihydrochloride)', '64285-73-0']"	240.162649	2.3916000000000004	positive	mcebio	pluskal_mce_1D2_G22_id
YZXGODHVAJPXSG-VABKMULXSA-N	YZXGODHVAJPXSG	CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(N)=O	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O	Leu-Enkephalin amide	['Leu-Enkephalin amide', '[Leu5]-Enkephalin, amide', '[Leu5]enkephalin', 'Tyr-Gly-Gly-Phe-Leu-NH2', 'CHEMBL35838', '(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide', 'Leucine enkephalin amide', 'YGGFL-NH2', 'SCHEMBL17951964', 'CHEBI:183812', 'HY-P1470', 'BDBM50080456', 'MS-30116', 'CS-0044406', 'L-Leucinamide,L-tyrosylglycylglycyl-L-phenylalanyl-', '(S)-2-((S)-2-(2-(2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)acetamido)acetamido)-3-phenylpropanamido)-4-methylpentanamide', '(S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid amide', '(S)-2-[(S)-2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid amide', '2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid amide', '60117-24-0', 'H-Tyr-Gly-Gly-Phe-Leu-NH2', 'Leu-Enkephalin amide acetate salt', 'Leu-Enkephalin amide', '[Leu5]-Enkephalin, amide', '60117-24-0']	554.285283	-1.3337299999999934	positive	mcebio	pluskal_mce_1D2_G22_id
FTVWIRXFELQLPI-UHFFFAOYSA-N	FTVWIRXFELQLPI	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c12	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c12	naringenin	"['naringenin', '67604-48-2', '5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one', '(+/-)-Naringenin', ""4',5,7-Trihydroxyflavanone"", 'naringetol', '93602-28-9', 'rac Naringenin', '( inverted exclamation markA)-Naringenin', '(-)-Naringenin', '(+)-naringenin', '5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one', 'CHEMBL32571', 'rac-Naringenin', 'MLS000028739', 'MLS000738094', 'CHEBI:50202', '5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one', 'NSC11855', 'NSC34875', '(R,S)-Naringenin', 'MFCD00006844', 'SMR000059039', ""4',7-Trihydroxyflavanone"", 'Flavanone,5,7-trihydroxy-', 'BE-14348A', ""4',5,7-trihydroxyflavan-4-one"", 'Narngenn', 'Naringenin?', 'CCRIS 8135', 'NSC-34875', '4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-', '4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (S)-', 'Naringenin (NAR)', 'Prestwick_531', '(??)-Naringenin', 'EINECS 266-769-1', 'Opera_ID_106', 'Prestwick0_000466', 'Prestwick1_000466', 'Prestwick2_000466', 'Prestwick3_000466', '(R,S)-Naringenin 1000 microg/mL in Acetone', 'Oprea1_194140', 'SCHEMBL20571', 'BSPBio_000572', 'MLS001146907', '5,7-Dihydroxy-2-(4-hydroxy-phenyl)-chroman-4-one', 'SPBio_002511', 'BPBio1_000630', 'MEGxp0_000358', 'SCHEMBL1934259', 'SCHEMBL25894738', 'ACon1_000582', 'BDBM19461', 'GTPL10298', 'DTXSID50274239', '(+/-)-Naringenin, >=95%', 'HMS1569M14', 'HMS2096M14', 'HMS2231O18', 'HMS3352B08', 'HMS3373N07', 'HMS3656G15', 'Naringenin, natural (US), 98%', 'BCP31780', 'MFCD00870553', 'NSC815094', 'AKOS015895052', '(+/-)-Naringenin, analytical standard', 'CS-W012357', 'HY-W011641', 'KS-5142', 'NSC-815094', 'SB17305', '(+/-)-Naringenin, ~95% (HPCE)', 'SMP1_000060', 'NCGC00017346-02', 'NCGC00017346-03', 'NCGC00017346-04', 'NCGC00095963-01', 'NCGC00095963-02', 'NCGC00095963-03', 'AC-20273', 'SY049933', 'SY075819', 'DB-057415', 'N0072', 'NS00003069', 'EN300-717813', 'S00279', 'A867234', 'J-523457', 'Q-100521', 'BRD-A94669766-001-02-6', 'BRD-A94669766-001-04-2', 'Q57826857', 'Z1741982267', 'EC19096C-4404-4A16-9BF9-92F9F358E005', '( )-Naringenin;   4?,5,7-Trihydroxyflavanone; H-1-benzopyran-4-one', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one, (S)- #', '(+/-)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4- one', 'Naringenine', ""5,7,4'-Trihydroxyflavanone"", 'NARIGENIN', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (S)-', 'Naringenin, 90%', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one', 'FT-0617135', 'FT-0630981', 'FT-0778247', '(±)-Naringenin', 'naringenin', '(±)-Naringenin', '67604-48-2']"	272.068473	0.5508399999999998	negative	mcebio	pluskal_mce_1D2_G22_id
GOSWTRUMMSCNCW-HNNGNKQASA-N	GOSWTRUMMSCNCW	CC(=CCNc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1)CO	C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO	6025-53-2	['6025-53-2', 'Zeatin riboside', 'trans-Zeatinriboside', 'Trans-zeatin riboside', 'trans-Zeatin-riboside', '28542-78-1', '9-Ribosyl-trans-zeatin', 'Ribosylzeatin', 'Adenosine, N-[(2E)-4-hydroxy-3-methyl-2-butenyl]-', '(2R,3R,4S,5R)-2-(6-(((E)-4-Hydroxy-3-methylbut-2-en-1-yl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(E)-N-(4-Hydroxy-3-methyl-2-butenyl)adenosine', '9-(beta-D-Ribofuranosyl)-trans-zeatin', 'N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine', '9-beta-D-ribosyl-trans-zeatin', '7LG4D082A9', '9-beta-D-ribofuranosyl-trans-zeatin', 'trans-zeatin 9-beta-D-ribofuranoside', 'MFCD00036809', 'N6-(trans-4-Hydroxy-3-methyl-2-buten-1-yl)adenosine', 'Adenosine, N-(4-hydroxy-3-methyl-2-butenyl)-, (E)-', 'N-(4-Hydroxy-3-methyl-2-butenyl)adenosine', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol', '(2R,3R,4S,5R)-2-(6-((4-Hydroxy-3-methylbut-2-en-1-yl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'C15H21N5O5', 'n-((2e)-4-hydroxy-3-methylbut-2-en-1-yl)adenosine', 'UNII-7LG4D082A9', 'Ribosyl-trans-zeatin', 'Zeatin ribonucleoside', 'UPCMLD-DP150', 'Adenosine, N-(4-hydroxy-3-methyl-2-butenyl)-', 'Zeatin riboside, trans-isomer', 'trans-Zeatin-riboside, ~95%', 'SCHEMBL4058989', '9-.beta.-D-Ribofuranosylzeatin', 'Zeatin 9-.beta.-ribonucleoside', 'UPCMLD-DP150:001', 'UPCMLD-DP150:002', 'CHEBI:71693', 'DTXSID101017776', '(2R,3R,4S,5R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Q3V', 's5678', '6-[(E)-4-Hydroxy-3-methylbut-2-enylamino]-9-beta-D-ribofuranosylpurine', 'AKOS016003311', 'CCG-268042', 'CS-W011867', 'HY-W011151', 'Zeatin, 9-beta-ribofuranosyl-, trans-', '9-(I(2)-D-Ribofuranosyl)-trans-zeatin', 'NCGC00161675-01', 'AC-32196', 'DS-11490', 'Z-3000', 'A832655', 'Q27139815', '17493EE6-B91F-4EAF-901B-25B5904BCD54', '6-(4-Hydroxy-3-methyl-2-butenylamino)-9-D-ribofuranosylpurine', 'Adenosine, N-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]- [', '6-((E)-4-hydroxy-3-methylbut-2-enylamino)-9-b-Dribofuranosylpurine', 'trans-Zeatin-riboside, BioReagent, plant cell culture tested, ~95%', '6-[(E)-4-Hydroxy-3-methylbut-2-enylamino]-9-beta-D-ribofuranosylpurine, 97%', '(3R,4S,5R)-2-(((E)-4-((7H-purin-6-yl)amino)-2-methylbut-2-en-1-yl)oxy)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;trans-Zeatinriboside', '(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol', 'tZR', '6025-53-2', 'trans-Zeatinriboside', '6025-53-2']	351.154269	-2.0207299999999986	both	mcebio	pluskal_mce_1D2_G22_id
YZMCKZRAOLZXAZ-UHFFFAOYSA-N	YZMCKZRAOLZXAZ	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	SULFISOMIDINE	['SULFISOMIDINE', '515-64-0', 'Sulfaisodimidine', 'sulfisomidin', 'Sulphasomidine', 'Sulfasomidine', '4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide', 'Sulfadimetine', 'Domian', 'Sulfaisodimerazine', 'Solfisomidina', 'Sulfamethin', 'Elkosin', 'Sulfaisodimidinum', 'Aristamid', 'Aristogyn', 'Elcosine', 'Elkosine', 'Elkosil', 'Erycon', 'Mefenal', '4-Sulfa-2,6-dimethylpyrimidine', '2,4-Dimethyl-6-sulfanilamidopyrimidine', '2,6-Dimethyl-4-sulfanilamidopyrimidine', '4-Sulfanilamido-2,6-dimethylpyrimidine', '6-Sulfanilamido-2,4-dimethylpyrimidine', 'Sulfisomidine [JAN]', '6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine', '6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine', '6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethyl-4-pyrimidinyl)-', 'CHEBI:32166', 'N(sup 1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide', 'N1-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide', 'W03L3ODK6E', '(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin', 'Sulfaisomidine', 'DTXSID1046390', 'N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide', 'Sulfisomidine (JAN)', '(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine', 'Sulfanilamide, N(sup 1)-(2,6-dimethyl-4-pyrimidinyl)-', 'NCGC00164492-01', 'Sulfisomidina', 'Sulfisomidinum', '4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide', 'Isosulf', 'Sulfisomidine 100 microg/mL in Acetonitrile', 'DTXCID9026390', 'Solfisomidina [DCIT]', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethyl-4-pyrimidinyl)-(9CI)', 'Sulfisomidinum [INN-Latin]', 'Sulfisomidina [INN-Spanish]', 'CAS-515-64-0', 'EINECS 208-204-3', 'UNII-W03L3ODK6E', 'BRN 0261305', 'Aristamide', 'Elcosin', 'Domain', 'AI3-50168', 'Sulfisomidine [INN:BAN:JAN]', 'Sulfisomidine (TN)', '(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin [German]', 'sulfamethin;sulfaisodimidine', 'SULFISOMIDINE [MI]', 'SULFISOMIDINE [INN]', 'Oprea1_339670', 'SCHEMBL34791', '5-25-10-00216 (Beilstein Handbook Reference)', 'MLS004773916', 'SULFISOMIDINE [MART.]', 'SULFISOMIDINE [WHO-DD]', 'CHEMBL485696', 'YZMCKZRAOLZXAZ-UHFFFAOYSA-', 'SULFISOMIDINE [EP IMPURITY]', 'HY-B1784', 'Tox21_112130', 'BDBM50548727', 'MFCD00010567', 's5291', 'STL481971', 'AKOS000119092', 'Tox21_112130_1', 'CCG-267227', 'CS-7658', 'DB13283', 'SB58524', 'NCGC00164492-02', 'NCGC00164492-03', 'NCGC00186655-01', 'AS-10637', 'SMR001346487', 'DB-051990', 'NS00010357', 'S0362', 'EN300-19077', 'A12593', 'D01526', 'Sulfisomidin, VETRANAL(TM), analytical standard', 'SR-01000940235', 'Q6577315', 'SR-01000940235-2', 'F1716-0354', 'Z104472628', 'InChI=1/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)', 'ALBB-023545', 'FT-0632265', '4-Amino-N-(2,6-dimethylpyrimidin-4-yl) benzenesulfonamide', 'SULFISOMIDINE', 'Sulfisomidin', '515-64-0']	278.083747	0.4977899999999996	both	mcebio	pluskal_mce_1D2_G22_id
MXOAEAUPQDYUQM-UHFFFAOYSA-N	MXOAEAUPQDYUQM	OCC(O)COc1ccc(Cl)cc1	OCC(O)COc1ccc(Cl)cc1	chlorphenesin	['chlorphenesin', '104-29-0', '3-(4-Chlorophenoxy)-1,2-propanediol', '3-(4-chlorophenoxy)propane-1,2-diol', 'Chlorophenesin', 'Gecophen', 'Adermykon', 'Demykon', 'Mycil', 'Chlorphenesinum', 'p-Chlorophenyl glyceryl ether', 'Chlorphenesine', 'Clorfenesina', '2-Chlorphenesin', '1,2-Propanediol, 3-(4-chlorophenoxy)-', '3-(p-Chlorophenoxy)-1,2-propanediol', 'Clorfenesina [INN-Spanish]', 'Chlorphenesine [INN-French]', 'Chlorphenesinum [INN-Latin]', 'Glycerol alpha-p-chlorophenyl ether', 'p-Chlorophenyl-alpha-glyceryl ether', '3-(p-Chlorophenoxy)propane-1,2-diol', 'NSC 6401', 'UNII-I670DAL4SZ', 'EINECS 203-192-6', 'I670DAL4SZ', '1,2-PROPANEDIOL, 3-(p-CHLOROPHENOXY)-', 'BRN 2210845', 'CHEBI:3642', 'DTXSID0049028', 'AI3-24623', 'NSC-6401', 'DTXCID5028954', '4-06-00-00831 (Beilstein Handbook Reference)', 'MFCD00021990', 'Glycerol .alpha.-p-chlorophenyl ether', 'p-Chlorophenyl-.alpha.-glyceryl ether', 'NCGC00160584-01', 'Clorfenesina (INN-Spanish)', '1,2-Propanediol, 3-(4-chlorophenoxy)- (9CI)', 'Chlorphenesine (INN-French)', 'Chlorphenesinum (INN-Latin)', 'CHLORPHENESIN (MART.)', 'CHLORPHENESIN [MART.]', 'Gechophen', 'p-Chlorophenyl', 'Chlorphenesin [INN:BAN]', '3-(4-Chlorophenoxy)propane-1,2-diol;3-(4-Chlorophenoxy)propane-1,2-diol', 'alpha-Glyceryl ether', '(+/-)-Chlorphenesin', 'Wet Wipes AT8039', 'Maybridge1_000170', 'CHLORPHENESIN [MI]', 'WLN: Q1YQ1OR DG', 'CHLORPHENESIN [INN]', 'MixCom1_000324', '1, 3-(p-chlorophenoxy)-', 'CHLORPHENESIN [INCI]', 'Oprea1_755443', 'SCHEMBL93836', 'CHLORPHENESIN [VANDF]', '1, 3-(4-chlorophenoxy)-', 'CHLORPHENESIN [WHO-DD]', 'CHEMBL388751', 'NSC6401', 'HMS3604N15', '3-p-Chlorophenoxy-1,2-propanediol', 'HY-A0133', 'Tox21_113554', '4-AMINO-4-CHLOROBENZOPHENONE', 'AC-266', 's6442', '1-(p-chlorophenoxy)-2,3-propanediol', 'AKOS005203039', 'DB00856', 'HS-0080', '3-(p-chlorophenoxy)-propane-1,2 diol', 'BP-20218', 'CAS-104-29-0', 'SY058281', 'C3659', 'Chlorphenesin 100 microg/mL in Acetonitrile', 'CS-0017448', 'FT-0623711', 'NS00008320', 'C07928', 'D71194', 'EN300-122624', 'SR-01000944964', 'J-001139', 'Q5103226', 'SR-01000944964-1', 'Z995094004', '3-?(4-?Chlorophenoxy)?-?1,?2-?propanediol(Chlorphenesin)', 'ALBB-025796', 'chlorphenesin', 'Chlorphenesin', '104-29-0']	202.039672	0.6095900000000001	missing	mcebio	pluskal_mce_1D2_G22_id
XPOQHMRABVBWPR-ZDUSSCGKSA-N	XPOQHMRABVBWPR	O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)O1	O=C1Nc2c(cc(Cl)cc2)[C@@](C#CC2CC2)(C(F)(F)F)O1	efavirenz	['efavirenz', '154598-52-4', 'Sustiva', 'Stocrin', 'DMP-266', 'DMP 266', '(-)-Efavirenz', 'EFV', '(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one', '(S)-Efavirenz', 'L-743726', '(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one', 'Viraday', 'Efavirenz teva', '(4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one', '(Rac)-Efavirenz', 'L-743,726', '(S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one', 'NSC-742403', '(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE', '(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one', 'JE6H2O27P8', 'DTXSID9046029', 'CHEBI:119486', 'MFCD05662344', 'NSC742403', '(S)-6-CHLORO-4-(CYCLOPROPYLETHYNYL)-4-(TRIFLUOROMETHYL)-1H-BENZO[D][1,3]OXAZIN-2(4H)-ONE', '(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one', '(S)-6-Chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one', '2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-', '6-chloro-4-(2-cyclopropyl-1-ethynyl)-4-trifluoromethyl-(4S)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one', '(Rac)-DMP 266; (Rac)-EFV; (Rac)-L-743726', 'DTXCID7026029', 'Eravirenz', 'SMR000466351', 'Strocin (TM)', 'Sustiva (TM)', 'Sustiva (TN)', 'CAS-154598-52-4', 'L 743726', 'HSDB 7163', 'SR-01000759360', 'L-741211', 'Efavirenz [USP:INN:BAN]', 'UNII-JE6H2O27P8', 'Efavirenzum', 'Met-SDF-1.beta. & Efavirenz', '1ikv', '1ikw', 'Efavirenz- Bio-X', 'NCGC00159337-02', 'Efavirenz, (S)', 'Efavirenz & PLGA', 'Efavirenz & IFNL1', 'Efavirenz & IFNL2', 'Efavirenz & IFNL3', 'Efavirenz & IL-29', 'EFAVIRENZ [INN]', 'EFAVIRENZ [JAN]', 'DMP-266; Efavirenz', 'Efavirenz & IL-28A', 'Efavirenz & IL-28B', 'EFAVIRENZ [MI]', 'EFAVIRENZ [HSDB]', 'EFAVIRENZ [USAN]', 'EFV & Interleukin 29', 'EFAVIRENZ [VANDF]', 'EFV & Interleukin 28A', 'EFV & Interleukin 28B', 'EFV & PLGA', 'EFAVIRENZ [MART.]', 'EFAVIRENZ [USP-RS]', 'EFAVIRENZ [WHO-DD]', 'EFAVIRENZ [WHO-IP]', 'EFV & IFNL1', 'EFV & IFNL2', 'EFV & IFNL3', 'Efavirenz (JAN/USP/INN)', 'EFV & Interferon lambda-1', 'EFV & Interferon lambda-2', 'EFV & Interferon lambda-3', 'Efavirenz & Interleukin 29', 'SCHEMBL37762', 'EFAVIRENZ [EMA EPAR]', '(S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one', 'Efavirenz & Interleukin 28A', 'Efavirenz & Interleukin 28B', 'MLS000759465', 'MLS001424087', 'BIDD:GT0383', 'AMY229', 'BDBM2483', 'CHEMBL223228', 'DMP266', 'EFV & IL-28A', 'EFV & IL-28B', 'EFAVIRENZ [ORANGE BOOK]', 'Efavirenz, >=98% (HPLC)', 'Efavirenz & Interferon lambda-1', 'Efavirenz & Interferon lambda-2', 'Efavirenz & Interferon lambda-3', 'EFV & IL-29', 'GTPL11287', 'TELURA COMPONENT EFAVIRENZ', 'EFAVIRENZ [USP MONOGRAPH]', 'ATRIPLA COMPONENT EFAVIRENZ', 'BCPP000245', 'HMS2051J08', 'HMS2090N16', 'HMS3393J08', 'HMS3713M14', 'Met-Stromal Cell-derived Factor-1.beta. (Human) & Efavirenz', 'EFAVIRENZUM [WHO-IP LATIN]', '2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-', 'BCP27719', 'Tox21_111582', 'DL-535', 's4685', 'EFAVIRENZ COMPONENT OF ATRIPLA', 'AKOS015894951', 'Tox21_111582_1', 'AB21723', 'BCP9000636', 'CCG-101011', 'DB00625', 'KS-5380', 'NC00261', 'NSC 742403', '(s)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one', 'Efavirenz 100 microg/mL in Acetonitrile', 'NCGC00159337-04', 'NCGC00159337-12', 'NCGC00271713-05', 'NCGC00271713-08', 'AC-25006', 'BC164402', 'HY-10572', 'E0997', 'NS00000604', 'C08088', 'D00896', 'EN300-219935', 'F17329', 'AB00639956-06', 'AB00639956-08', 'A809555', 'Q422645', 'J-520431', 'SR-01000759360-4', 'SR-01000759360-5', 'Z2177953192', 'Efavirenz, United States Pharmacopeia (USP) Reference Standard', '(4S)-6-chloranyl-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one', '2H-3, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-', '(S)-6-Chloro-4-(cyclopropyl-ethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazine-2-one', '(S)-6-chloro-4-(Cyclopropylethynyl)-1,4-dihydro-(S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one', '(S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-ben zoxazin-2-one', '(S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one', 'DMP 266; EFV; L-743726', 'efavirenz', 'Efavirenz', '154598-52-4']	315.027391	3.637780000000001	negative	mcebio	pluskal_mce_1D2_G22_id
PADQINQHPQKXNL-LSDHHAIUSA-N	PADQINQHPQKXNL	O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1O	O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O	aromadendrin	"['aromadendrin', 'dihydrokaempferol', '480-20-6', '(+)-Dihydrokaempferol', 'katuranin', 'Aromadedrin', '(+)-aromadendrin', 'Aromadendrol', '(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chroman-4-one', '(2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one', 'AROMADENDRINE', 'CHEBI:15401', ""3,4',5,7-tetrahydroxyflavanone"", '(2R,3R)-dihydrokaempferol', 'CHEMBL9323', ""(2r,3r)-3,4',5,7-tetrahydroxyflavanone"", '4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, (2R,3R)-', '4H-1-Benzopyran-4-one,2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, (2R,3R)-', '7YA4640575', ""FLAVANONE, 3,4',5,7-TETRAHYDROXY-"", '(2R,3R)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE', '4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-', '(+)-Aromadendrol', '104486-98-8', '(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one', 'UNII-7YA4640575', '()-Dihydrokaempferol', '(?)-Dihydrokaempferol', 'MLS000697722', 'SCHEMBL2036629', 'DTXSID8075411', 'HMS2271L06', 'HY-N2897', 'BDBM50240348', 'MFCD00189454', 'MFCD21363371', 'Dihydrokaempferol, analytical standard', 'AKOS016008733', 'Aromadendrin, >=95% (LC/MS-ELSD)', 'AS-78819', 'SMR000470989', '1ST157027', ""(+)-trans-3,4',5,7-Tetrahydroxyflavanone"", 'CS-0023482', 'C00974', 'Q956217', 'Rel-(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one', '(2R,3R)-2,3-Dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'aromadendrin', 'Dihydrokaempferol', '480-20-6']"	288.063388	-0.47836	negative	mcebio	pluskal_mce_1D2_G22_id
PVNIIMVLHYAWGP-UHFFFAOYSA-N	PVNIIMVLHYAWGP	O=C(O)c1cnccc1	O=C(O)c1cnccc1	nicotinic acid	['nicotinic acid', 'niacin', '59-67-6', 'Pyridine-3-carboxylic acid', '3-pyridinecarboxylic acid', 'vitamin B3', '3-Carboxypyridine', 'wampocap', 'Niaspan', 'Acidum nicotinicum', 'nicolar', 'Apelagrin', 'Pellagrin', 'Akotin', 'Daskil', 'Efacin', 'Pelonin', 'Linic', 'nicamin', 'nicobid', 'nicocap', 'Enduracin', 'Nicodelmine', 'Niconacid', 'Nicotinipca', 'Pellagramin', 'Direktan', 'Nicacid', 'Nicangin', 'Peviton', 'Bionic', 'Diacin', 'Nicyl', 'Nyclin', 'Niac', 'Vitaplex N', 'Davitamon PP', 'Nico-Span', 'Tega-Span', 'Nicocidin', 'Nicocrisina', 'Niconazid', 'Nicoside', 'Nicotamin', 'Nicotene', 'Nicovasan', 'Nicovasen', 'Nipellen', 'SK-Niacin', 'Naotin', 'Niacor', 'Nicodon', 'Niconat', 'Nicosan 3', 'Nicosyl', 'Nicotil', 'Tinic', '3-Carboxylpyridine', 'Nicotine acid', 'nicotinate', 'Slo-niacin', 'NICO', '3-Picolinic acid', 'Nicotinsaure', 'Nico-400', 'Acide nicotinique', 'Pyridine-beta-carboxylic acid', 'Nicagin', 'anti-Pellagra vitamin', 'Caswell No. 598', 'PP Factor', 'Kyselina nikotinova', 'P.P. factor', 'Pellagra preventive factor', 'S115', 'Nicotinsaure [German]', 'Acido nicotinico', '3-Pyridylcarboxylic acid', 'm-Pyridinecarboxylic acid', 'Kyselina nikotinova [Czech]', 'MFCD00006391', 'niacine', 'CCRIS 1902', 'Pyridine-carboxylique-3', 'EPA Pesticide Chemical Code 056701', 'Acide nicotinique [INN-French]', 'Acido nicotinico [INN-Spanish]', 'Acidum nicotinicum [INN-Latin]', 'HSDB 3134', 'Pyridine-carboxylique-3 [French]', 'AI3-18994', 'Pyridinecarboxylic acid, 3-', 'Niacin [USP]', 'SR 4390', 'BRN 0109591', 'Niacin extended release', 'Nicotinic acid [INN]', 'NAH', 'CHEMBL573', 'beta-pyridinecarboxylic acid', 'NSC-169454', 'MLS000069603', 'Pyridine-.beta.-carboxylic acid', 'DTXSID1020932', 'CHEBI:15940', 'Niacin (USP)', '2679MF687A', 'P.P. factor-pellagra preventive factor', 'CAS-59-67-6', 'NCGC00016268-02', 'SMR000059024', '[5, 6-3H]-niacin', 'DTXCID10932', 'Niacin [USAN]', 'Nicotinicacid', 'NIO', 'Niacin (nicotinic acid)', 'SR-01000722017', 'EINECS 200-441-0', 'NIASPAN TITRATION STARTER PACK', 'NSC 169454', 'pellagra', 'Nikotinsaeure', 'Ncotnc acd', 'UNII-2679MF687A', 'preventative factor', 'antipellagra vitamin', 'Niaspan (TN)', '3-Pyridylcarboxylate', '3PyrCOOH', '[3H]nicotinic acid', 'Niacor (TN)', 'Nicotinic Acid,(S)', '[3H]-Nicotinic acid', 'Spectrum_001063', 'Nicotinic acid, Ph Eur', 'NIACIN [VANDF]', 'NIACIN [HSDB]', 'NIACIN [INCI]', 'Nicotinic acid (Niacin)', '5-pyridinecarboxylic acid', 'NIACIN [FCC]', 'NIACIN [USP-RS]', 'Opera_ID_1346', 'Prestwick0_000881', 'Prestwick1_000881', 'Prestwick2_000881', 'Prestwick3_000881', 'Pyridine-3-carbonic acid', 'Spectrum2_000006', 'Spectrum3_000515', 'Spectrum4_000965', 'Spectrum5_001287', 'VITAMIN B-3', '3-Pyridyl carboxylic acid', 'Nicotinic acid-d3(major)', 'WLN: T6NJ CVQ', '3-pyridine carboxylic acid', 'bmse000104', 'Nicotinic acid, >=98%', 'Nicotinic acid, USP grade', 'EC 200-441-0', 'SCHEMBL1433', 'NICOTINIC ACID [MI]', 'Oprea1_514398', 'VITAMIN B3 [VANDF]', 'BSPBio_000662', 'BSPBio_002069', 'KBioGR_001309', 'KBioSS_001543', 'NIACIN [ORANGE BOOK]', 'NICOTINIC ACID [JAN]', '5-22-02-00057 (Beilstein Handbook Reference)', 'Nicotinic acid (Vitamin B3)', 'BIDD:GT0644', 'DivK1c_000695', 'Nicotinic acid (JP17/INN)', 'SIMCOR COMPONENT NIACIN', 'SPECTRUM1500430', '.beta.-Pyridinecarboxylic acid', 'SPBio_000011', 'SPBio_002881', 'ADVICOR COMPONENT NIACIN', 'NIACIN [USP MONOGRAPH]', 'NICOTINIC ACID [VANDF]', 'BPBio1_000730', 'GTPL1588', 'GTPL1594', 'NICOTINIC ACID [MART.]', 'NICOTINIC ACID [WHO-DD]', 'NICOTINIC ACID [WHO-IP]', 'BDBM23515', 'HMS502C17', 'KBio1_000695', 'KBio2_001543', 'KBio2_004111', 'KBio2_006679', 'KBio3_001569', 'ABT-919', 'NIACIN COMPONENT OF SIMCOR', 'NICOTINIC ACID [EMA EPAR]', 'NINDS_000695', 'HMS1570B04', 'HMS1920P17', 'HMS2091H22', 'HMS2097B04', 'HMS2236A05', 'HMS3259K21', 'HMS3371E07', 'HMS3655K08', 'HMS3714B04', 'NIACIN COMPONENT OF ADVICOR', 'Pharmakon1600-01500430', 'Nicotinic acid, analytical standard', 'BCP16301', 'HY-B0143', 'STR00112', 'Tox21_110337', 'Tox21_201420', 'Tox21_302904', 'AC8691', 'CCG-38340', 'NICOTINIC ACID [EP IMPURITY]', 'Nicotinic acid, for synthesis, 99%', 'NSC169454', 'NSC757241', 's1744', 'NICOTINIC ACID [EP MONOGRAPH]', 'AKOS000118980', 'Nicotinic acid, >=99.5% (HPLC)', 'Tox21_110337_1', 'AM81316', 'CS-1946', 'DB00627', 'NC00524', 'Nicotinic Acid 1.0 mg/ml in Methanol', 'NSC-757241', 'PS-4255', 'SDCCGMLS-0066610.P001', 'IDI1_000695', 'NCGC00016268-01', 'NCGC00016268-03', 'NCGC00016268-04', 'NCGC00016268-05', 'NCGC00016268-08', 'NCGC00016268-09', 'NCGC00016268-13', 'NCGC00094734-01', 'NCGC00094734-02', 'NCGC00256537-01', 'NCGC00258971-01', 'AC-22484', 'ACIDUM NICOTINICUM [WHO-IP LATIN]', 'BP-21419', 'NCI60_001041', 'Nicotinic acid, NIST(R) SRM(R) 148', 'Nicotinic acid, plant cell culture tested', 'SY011111', 'SBI-0051456.P003', 'Nicotinic Acid [Matrix for MALDI-TOF/MS]', 'AB00052050', 'N0082', 'N1103', 'Nicotinic acid 10 microg/mL in Acetonitrile', 'Nicotinic acid, purum, >=99.0% (HPLC)', 'NS00003500', 'SW197229-3', 'EN300-16693', 'C00253', 'D00049', 'Nicotinic acid, SAJ special grade, >=99.5%', 'AB00052050-13', 'AB00052050_14', 'AB00052050_15', 'Nicotinic acid, meets USP testing specifications', 'AC-907/25014105', 'L001199', 'METHYL NICOTINATE IMPURITY A [EP IMPURITY]', 'Nicotinic acid, Vetec(TM) reagent grade, >=98%', 'Q134658', 'J-523605', 'SR-01000722017-2', 'SR-01000722017-3', 'SR-01000722017-4', 'Z56755709', '3DDB011E-F3A6-45B6-A2D2-77B2A6E8936E', 'F2191-0082', 'Niacin, United States Pharmacopeia (USP) Reference Standard', 'Nicotinic acid, certified reference material, TraceCERT(R)', 'Nicotinic acid, European Pharmacopoeia (EP) Reference Standard', 'Nicotinic acid, matrix substance for MALDI-MS, >=99.5% (HPLC)', 'InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9', 'Nicotinic acid, for inorganic trace analysis, >=99.999% (metals basis)', 'Niacin (Nicotinic Acid), Pharmaceutical Secondary Standard; Certified Reference Material', '101113-41-1', 'Nicotinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=98%', '36321-41-2', '3-Pyridinecarboxylicacid', 'BBL037343', 'STK301803', 'DB-007765', 'FT-0600004', 'FT-0672715', 'FT-0672716', 'FT-0672717', 'FT-0672718', 'FT-0773496', 'Nicotinic acid; Vitamin B3', 'nicotinic acid', 'Niacin', '59-67-6']	123.032028	0.7250899999999999	positive	mcebio	pluskal_mce_1D2_G22_id
JURKNVYFZMSNLP-UHFFFAOYSA-N	JURKNVYFZMSNLP	CN(C)CCC=C1c2ccccc2C=Cc2ccccc12	CN(C)CCC=C1c2ccccc2C=Cc2ccccc12	cyclobenzaprine	"['cyclobenzaprine', '303-53-7', 'Proheptatriene', 'Proheptatrien', 'Lisseril', 'Proeptatriene', 'Ciclobenzaprina', 'Fexmid', 'Cyclobenzaprinum', 'Cyclobenzaprine [INN]', '10,11-Dehydroamitriptyline', 'MK 130', 'Ro 4-1577', 'Cyclobenzaprinum [INN-Latin]', 'Ciclobenzaprina [INN-Spanish]', 'UNII-69O5WQQ5TI', 'EINECS 206-145-8', '69O5WQQ5TI', 'CHEBI:3996', '9715 R.P.', 'Cyclobenzaprine (INN)', 'MK-130 (AS THE BASE)', '5-(3-Dimetilaminopropiliden)-5H-dibenzo-(a,d)-ciclopentene', 'MK-130', 'N,N-Dimethyl-3-(dibenzo(a,d)cycloheptene-4-ylidene)propylamine', 'Flexeril hydrochloride', '3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine', '3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine', '1-Propanamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-', '1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-', 'N,N-Dimethyl-5H-dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine', 'DTXSID0046933', 'HSDB 8305', 'MK-130 HCl', 'N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine', 'TNX-102', 'NSC78206', 'N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine', 'Proeptatriene [Italian]', '5H-DIBENZO(a,d)CYCLOHEPTENE-delta(sup 5),gamma-PROPYLAMINE, N,N-DIMETHYL-', 'Cyclobenzaprinum (INN-Latin)', 'Ciclobenzaprina (INN-Spanish)', 'N,N-Dimethyl-5H-dibenzo(a,d)cycloheptene-delta5,gamma-propylamine', '3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine', 'CYCLOBENZAPRINE (USP IMPURITY)', 'CYCLOBENZAPRINE [USP IMPURITY]', '3-(5H-DIBENZO(A,D)(7)ANNULEN-5-YLIDENE)-N,N-DIMETHYLPROPAN-1-AMINE', '5H-Dibenzo(a,d)cycloheptene-.delta.5,.gamma.-propylamine, N,N-dimethyl-', 'CAS-6202-23-9', '9715 R.P', '(3-Dibenzo(a,d)cyclohepten-5-ylidene-propyl)-dimethyl-amine', '(3-Dibenzo[a,d]cyclohepten-5-ylidene-propyl)-dimethyl-amine', '3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine', '5-(3-Dimetilaminopropiliden)-5H-dibenzo-(a,d)-ciclopentene [Italian]', 'NCI78206', 'Amrix (Salt/Mix)', 'Flexeril (Salt/Mix)', 'Cycloflex (Salt/Mix)', 'Spectrum_001535', 'Cyclobenzaprinum (Latin)', 'Prestwick0_000445', 'Prestwick1_000445', 'Prestwick2_000445', 'Prestwick3_000445', 'Spectrum2_001534', 'Spectrum3_001566', 'Spectrum4_000162', 'Spectrum5_001259', 'Lopac-C-4542', 'CHEMBL669', 'NCIStruc1_001572', 'NCIStruc2_001486', 'CYCLOBENZAPRINE [MI]', 'BIDD:PXR0152', 'Lopac0_000303', 'Oprea1_534683', 'SCHEMBL38527', 'BSPBio_000490', 'BSPBio_003072', 'KBioGR_000643', 'KBioSS_002015', 'BIDD:GT0485', 'DivK1c_000047', 'SPBio_001348', 'SPBio_002429', 'CYCLOBENZAPRINE [VANDF]', 'BPBio1_000540', 'GTPL7152', 'CYCLOBENZAPRINE [WHO-DD]', 'DTXCID8026933', 'KBio1_000047', 'KBio2_002015', 'KBio2_004583', 'KBio2_007151', 'KBio3_002572', 'M03BX08', 'NINDS_000047', 'BDBM112774', 'CCG-36511', 'NCGC00013841', 'AKOS025255657', 'DB00924', 'RP 9715', 'SDCCGSBI-0050291.P005', 'IDI1_000047', 'MRF-0000742', 'QTL1_000027', 'Cyclobenzaprine hydrochloride (Salt/Mix)', 'NCGC00013841-02', 'NCGC00013841-03', 'NCGC00013841-04', 'NCGC00013841-05', 'NCGC00013841-06', 'NCGC00013841-08', 'NCGC00013841-19', 'NCGC00096951-01', 'NCGC00162122-01', 'dimethyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl})amine', 'NCI60_041725', 'SBI-0050291.P003', 'US8629135, SW-01', 'AB00514668', 'FT-0603167', 'NS00003374', 'C06931', 'D07758', 'EN300-708806', 'AB00053651_07', 'L001021', 'Q5198674', 'BRD-K42348709-003-05-7', 'BRD-K42348709-003-08-1', '5-(3-dimethylaminopropylidene)-5H-dibenzo[a,d]cycloheptene', 'AMITRIPTYLINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'NORTRIPTYLINE HYDROCHLORIDE IMPURITY E [EP IMPURITY]', '5-(3-dimethylaminopropylidene)- 5H-dibenzo[a,d]cycloheptene', '3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine #', '3-(dibenzo[[?],[?]][7]annulen-11-ylidene)-N,N-dimethyl-propan-1-amine', 'N,N-Dimethyl-5H-dibenzo(a,d)cycloheptene-.delta.5,.gamma.-propylamine', ""3-(dibenzo[1,2-a:1',2'-e][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine"", 'N,N-DIMETHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-(SUP .DELTA.5,.GAMMA.)-PROPYLAMINE', 'N,N-DIMETHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-(SUP delta5,gamma)-PROPYLAMINE', 'dimethyl(3-{tricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}propyl)amine', 'NSC169900', 'NSC173379', 'BBL035415', 'STL416209', 'DB-047767', '6202-23-9', 'Cyclobenzaprine (hydrochloride)', 'Cyclobenzaprine hydrochloride', 'Cyclobenzaprine HCL', 'Flexeril', 'Flexiban', 'Amrix', '3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride', 'MK 130 hydrochloride', 'Proheptatriene hydrochloride', 'MK130 hydrochloride', 'Proheptatriene monohydrochloride', 'NSC-78206', 'NSC-169900', 'NSC-173379', '0VE05JYS2P', 'CHEBI:3997', 'DTXSID2045105', '5-(3-Dimethylaminopropylidene)dibenzo[a,e]cycloheptatriene hydrochloride', '1-Propanamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride', 'N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine;hydrochloride', 'Cycloflex', 'Tensodox', 'Cloben', 'Cyben', 'Novo-Cycloprine', 'DTXCID0025105', 'Tabradol', 'Yurelax', 'Miosan', 'Multi-Relax', '10,11.delta.-Amitriptyline hydrochloride', 'Proheptatrien monohydrochloride', 'WLN: L C676 BHJ B3N1&1 &GH', '5H-Dibenzo[a, N,N-dimethyl-, hydrochloride', 'SR-01000075761', 'Cyclobenzaprine hydrochloride [USAN]', 'EINECS 228-264-4', 'NSC 78206', 'UNII-0VE05JYS2P', 'NSC 169900', 'NSC 173379', '10,11delta-Amitriptyline hydrochloride', '5H-Dibenzo[a,.gamma.-propylamine, N,N-dimethyl-, hydrochloride', 'N,d]cycloheptene-.delta.,5.gamma.-propylamine, hydrochloride', 'Tonmya', '1-Propanamine,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride', 'N,d]cycloheptene-.delta.(sup5,.gamma.)-propylamine hydrochloride', '5-[3-(Dimethylamino)propylidene]-5H-dibenzo-[a,d]cycloheptene hydrochloride', ""3-(dibenzo[2,1-b:1',2'-e][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride"", 'Flexeril (TN)', 'Prestwick_790', 'MFCD00079039', 'Cyclobenzaprine hydrochloride [USAN:USP]', 'Nortriptyline Impurity E', '5-(3-Dimethylaminopropylidene)-5H-dibenzo-(a,d)cycloheptene hydrochloride', 'N,N-Dimethyl-5H-dibenzo(a,d)cycloheptene-delta(sup 5,gamma)-propylamine hydrochloride', 'SCHEMBL41376', 'MLS002153815', 'MK-130 HYDROCHLORIDE', 'SPECTRUM1503207', 'AMY502', 'TNX-102 SL', 'CHEMBL1200636', 'TNX-105', 'HMS1569I12', 'HMS1922I11', 'Pharmakon1600-01503207', 'ACT06294', 'BCP21781', 'Cyclobenzaprine hydrochloride (USP)', 'EUR-1002', 'HY-B0740', 'Tox21_110040', 'Tox21_500303', 'CCG-39312', 'NSC758414', 's4283', '3-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)propyl(dimethyl)ammonium chloride', 'AKOS015906329', 'Tox21_110040_1', 'AC-1916', 'BCP9000565', 'LP00303', 'NSC-758414', 'SB19022', '5H-Dibenzo(a,d)cycloheptene-delta(sup 5)-gamma-propylamine, N,N-dimethyl-, hydrochloride', '5H-Dibenzo(a,d)cycloheptene-delta5,gamma-propylamine, N,N-dimethyl-, hydrochloride', 'NCGC00013841-01', 'NCGC00013841-09', 'NCGC00093752-01', 'NCGC00093752-02', 'NCGC00093752-03', 'NCGC00093752-04', 'NCGC00093752-05', 'NCGC00095017-01', 'NCGC00095017-02', 'NCGC00095017-03', 'NCGC00095017-04', 'NCGC00260988-01', 'AS-15745', 'BC181325', 'CYCLOBENZAPRINE HYDROCHLORIDE [MI]', 'SMR000326702', 'C3157', 'CYCLOBENZAPRINE HYDROCHLORIDE [MART.]', 'CYCLOBENZAPRINE HYDROCHLORIDE [VANDF]', 'EU-0100303', 'FT-0603166', 'SW196928-3', 'CYCLOBENZAPRINE HYDROCHLORIDE [USP-RS]', 'CYCLOBENZAPRINE HYDROCHLORIDE [WHO-DD]', 'A14255', 'C 4542', 'D00772', 'L10029', 'A854881', 'CYCLOBENZAPRINE HYDROCHLORIDE [ORANGE BOOK]', 'CYCLOBENZAPRINE HYDROCHLORIDE [USP IMPURITY]', 'CYCLOBENZAPRINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000075761-1', 'SR-01000075761-6', 'W-105056', 'Q27106282', 'Z1575278780', 'Cyclobenzaprine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-aminehydrochloride', '3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride', 'Cyclobenzaprine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine hydrochloride', '3-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine Hydrochloride (Cyclobenzaprine Hydrochloride)', 'N,N-DIMETHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-(SUP .DELTA.5,.GAMMA.)-PROPYLAMINE HYDROCHLORIDE', 'cyclobenzaprine', 'Cyclobenzaprine (hydrochloride)', '6202-23-9']"	275.1674	4.334960000000003	positive	mcebio	pluskal_mce_1D2_G23_id
YCAZFHUABUMOIM-JUBNYKKYSA-N	YCAZFHUABUMOIM	CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C3COC4C(=NO)C(C)=CC(C(=O)O1)C34O)O2	CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one	"[""(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"", 'Milbemycin A4 oxime', '93074-04-5', 'DTXSID4058495', '129496-10-2', 'Milbemycin oxime', 'Interceptor flavor tabs', 'Milbemite', 'Milbemycin A, 5-oxime', 'UNII-0502PUN0GT', 'Sentinel flavor tabs', 'CGA-179246', '0502PUN0GT', 'SCHEMBL120526', 'HY-B0778', 'AKOS040740867', 'MS-31958', ""(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-Ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"", 'Milbemycin oxime', '129496-10-2']"	555.319603	5.393600000000006	positive	mcebio	pluskal_mce_1D2_G23_id
AMEROGPZOLAFBN-UHFFFAOYSA-N	AMEROGPZOLAFBN	CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	FIMASARTAN	"['FIMASARTAN', '247257-48-3', 'Kanarb', 'Fimasartan [INN]', ""2-(1-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide"", 'CHEMBL1951143', 'Fimasartan (INN)', 'P58222188P', ""2-(2-Butyl-4-methyl-6-oxo-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1,6-dihydro-5-pyrimidinyl)-N,N-dimethylethanethioamide"", ""2-Butyl-5-dimethylaminothiocarbonylmethyl-6-methyl-3-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]pyrimidin-4(3H)-one"", ""5-Pyrimidineethanethioamide, 2-butyl-1,6-dihydro-N,N,4-trimethyl-6-oxo-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'Fimasartan?', 'C27H31N7OS', 'BR-A657', 'BR-A-657.K', 'UNII-P58222188P', ""5-Pyrimidineethanethioamide, 2-butyl-1,6-dihydro-N,N,4-trimethyl-6-oxo-1-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'FIMASARTAN [WHO-DD]', '2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide', 'BR1015 component fimasartan', 'SCHEMBL2229436', 'SCHEMBL20126833', 'DTXSID80179460', 'CHEBI:136044', 'BCP11616', 'EX-A3997', 'HY-B0780', 'BDBM50364573', 'MFCD13194795', 's4975', 'ZB1816', 'AKOS016011331', 'AKOS037643761', 'CCG-269705', 'CS-3509', 'DB09279', 'NCGC00390600-01', 'AC-30631', 'AS-35179', 'NS00069389', 'D10556', 'A919293', 'L019170', 'Q8563179', ""2-((2-BUTYL-4-METHYL-6-OXO-1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1,6-DIHYDROPYRIMIDIN-5-YL))-N,N-DIMETHYLTHIOACETAMIDE"", ""2-(1-((2'-(1H-Tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide"", '2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]met hyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide', '2-(1-((2-(2H-Tetrazol-5-yl)-[1,1-biphenyl]-4-yl)methyl)-2-butyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide', 'BR-A-657', 'FIMASARTAN', 'Fimasartan', '247257-48-3']"	501.23108	4.142230000000003	both	mcebio	pluskal_mce_1D2_G23_id
ZJVFLBOZORBYFE-UHFFFAOYSA-N	ZJVFLBOZORBYFE	CC(C)C(=O)c1c2ccccn2nc1C(C)C	CC(C)C(=O)c1c2ccccn2nc1C(C)C	ibudilast	['ibudilast', '50847-11-5', 'Ketas', 'KC-404', 'MN-166', 'Ibudilastum', 'Ke Tas', 'Ibudilastum [Latin]', 'AV-411', 'Ibudilast [INN:JAN]', 'Eyevinal', 'Ketas (TN)', '1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one', '2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one', '3-Isobutyryl-2-isopropylpyrazolo[1,5-a]pyridine', 'UNII-M0TTH61XC5', 'AV411', '3-Isobutyryl-2-isopropylpyrazolo(1,5-a)pyridine', 'Tocris-1694', '1-Propanone, 2-methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]-', 'Lopac-I-0157', '2-Isopropyl-3-isobutyrylpyrazolo(1,5-a)pyridine', 'MFCD00864808', 'M0TTH61XC5', 'CHEMBL19449', 'KC-404;AV-411;MN-166', 'DTXSID7049007', '2-Methyl-1-[2-(Propan-2-Yl)pyrazolo[1,5-A]pyridin-3-Yl]propan-1-One', 'NCGC00015542-05', '1-Propanone, 2-methyl-1-(2-(1-methylethyl)pyrazolo(1,5-a)pyridin-3-yl)-', '2-isopropyl-3-isobutyrylpyrazolo[1,5-a]pyridine', 'DTXCID2028933', 'Ibudilast (JAN/INN)', 'AV 411', 'CAS-50847-11-5', 'SR-01000075927', 'BRN 0656579', 'Pinatos', 'I0157_SIGMA', '1-(2-Isopropylpyrazolo(1,5-a)pyridin-3-yl)-2-methyl-1-propanone', 'Ibudilast,(S)', 'Pyrazolo(1,5-a)pyridine, 3-isobutyryl-2-isopropyl-', 'IBUDILAST [INN]', 'IBUDILAST [JAN]', 'IBUDILAST [MI]', 'Ibudilast (JP17/INN)', 'IBUDILAST [MART.]', 'I 0157', 'IBUDILAST [WHO-DD]', 'Lopac0_000599', 'SCHEMBL30390', '5-24-03-00396 (Beilstein Handbook Reference)', 'MLS000862198', 'GTPL7399', 'CHEBI:31684', 'ZJVFLBOZORBYFE-UHFFFAOYSA-N', 'BCPP000209', 'HMS2089B21', 'HMS2233H08', 'HMS3261H20', 'HMS3268O11', 'HMS3374P02', 'HMS3412B20', 'HMS3676B20', 'HMS3715L09', 'HMS3886M03', 'BCP02335', 'HY-B0763', 'Tox21_113503', 'Tox21_500599', 'BDBM50240404', 's4837', 'Ibudilast, >=99% (HPLC), solid', '2-Methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl] 1-propanone', 'AKOS015895123', 'Tox21_113503_1', 'AC-1044', 'BCP9000768', 'CCG-204688', 'DB05266', 'LP00599', 'SB19092', 'SDCCGSBI-0050581.P002', 'NCGC00015542-01', 'NCGC00015542-02', 'NCGC00015542-03', 'NCGC00015542-04', 'NCGC00015542-06', 'NCGC00015542-07', 'NCGC00015542-17', 'NCGC00025261-01', 'NCGC00025261-02', 'NCGC00025261-03', 'NCGC00025261-04', 'NCGC00261284-01', 'SMR000326961', 'SY051343', 'EU-0100599', 'FT-0654591', 'FT-0670255', 'I0740', 'NS00068102', 'D01385', 'F20666', 'AB00698306-06', '3-Isobutyryl-2-isopropyl-Pyrazolo(1,5-a)pyridine', 'A828320', 'EN300-18563279', 'H-20256', 'L003042', 'Q261167', 'J-512714', 'SR-01000075927-1', 'SR-01000075927-3', 'SR-01000075927-6', 'BRD-K16444452-001-03-4', 'Z2588063484', '1-(2-isopropylH-pyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one', '1-(2-Isopropyl-pyrazolo[1,5-a]pyridin-3-yl)-2-methyl-propan-1-one', '1-(2-Isopropyl-pyrazolo[1,5-alpha]pyridin-3-yl)-2-methyl-propan-1-one', '1-(2-isopropylpyrazolo[1,5-alpha]pyridin-3-yl)-2-methylpropan-1-one', '2-methyl-1-(2-propan-2-yl-3-pyrazolo[1,5-a]pyridinyl)-1-propanone', '2-methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]-1-propanone', '(Ibudilast)1-(2-Isopropyl-pyrazolo[1,5-a]pyridin-3-yl)-2-methyl-propan-1-one', '1-(2-ISOPROPYLPYRAZOLO(1,5-.ALPHA.)PYRIDIN-3-YL)-2-METHYL-1-PROPANONE', '1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one (Ibudilast)', 'AVL', 'KC-404; AV-411; MN-166', 'ibudilast', 'Ibudilast', '50847-11-5']	230.141913	2.972770000000001	positive	mcebio	pluskal_mce_1D2_G23_id
PPMUFCXCVKVCSV-VNNAKPRGSA-N	PPMUFCXCVKVCSV	COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2	COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	Methyl oleanonate	['Methyl oleanonate', '1721-58-0', '3-Oxoolean-12-en-28-oic acid methyl ester', 'CHEMBL1631518', '3-Oxo-olean-12-en-28-oic acid methyl ester', 'SCHEMBL16152971', 'DTXSID201316509', 'HY-N7624', 'BDBM50456758', 'AKOS040763800', 'MS-28660', 'CS-0134812', 'G13571', '3-Oxo-18beta-olean-12-en-28-oic acid methyl ester', 'methyl (4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylate', 'Methyl oleanonate', 'Methyl oleanonate', '1721-58-0']	468.360345	7.530200000000009	missing	mcebio	pluskal_mce_1D2_G23_id
OYVKEIIHSIVUMC-UHFFFAOYSA-N	OYVKEIIHSIVUMC	CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4c(c5ccccc5cc4)C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21	CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4c(c5ccccc5cc4)C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21	1675238-75-1	['1675238-75-1', '2-((E)-2-((E)-2-chloro-3-((Z)-2-(3-ethyl-1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene)cyclohex-1-en-1-yl)vinyl)-3-ethyl-1,1-dimethyl-1H-benzo[e]indol-3-ium iodide', 'PD100558', '162411-29-2', 'Heptamethine cyanine dye-1', '(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;iodide', 'HY-D0921', 'CS-6163', 'MS-31283', 'ADS 815EI', '1675238-75-1', 'Heptamethine cyanine dye-1', '162411-29-2']	611.318754	9.522619999999998	positive	mcebio	pluskal_mce_1D2_G23_id
BOVGTQGAOIONJV-UHFFFAOYSA-N	BOVGTQGAOIONJV	Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1	Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1	gliclazide	"['gliclazide', '21187-98-4', 'Glimicron', '1-(3-Azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea', '1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea', 'CHEBI:31654', '1-(Hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea', 'Gliclazidum [INN-Latin]', 'Gliclazida [INN-Spanish]', '1-(3-Azabicyclo[3.3.0]oct-3-yl)-3-p-tolylsulphonylurea', 'MFCD00409893', 'Gliclazida', '1-[(4-methylbenzene)sulfonyl]-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea', 'N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide', 'DTXSID9023095', 'NSC-758673', 'SE-1702', 'S1702;SE1702', 'DTXCID003095', 'S-852', 'S-1702', ""N-(4-Methylbenzenesulfonyl)-N'-(3-azabicyclo(3.3.0)oct-3-yl)urea"", 'Gliclazide?', '1-(4-methylbenzenesulfonyl)-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea', '1-(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-[(4-methylphenyl)sulfonyl]urea', 'Benzenesulfonamide,N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-methyl-', 'N-((hexahydrocyclopenta[c]pyrrol-2(1H)-yl)carbamoyl)-4-methylbenzenesulfonamide', 'Glimicron (TN)', 'SMR000542971', 'SR-01000816184', 'J3.151H', 'Gliclazide,(S)', 'Benzenesulfonamide, N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-methyl-', 'NCGC00016751-01', 'Prestwick_869', 'CAS-21187-98-4', 'Gliclazide (Diamicron)', 'Spectrum_001478', 'SpecPlus_000870', 'Prestwick0_000558', 'Prestwick1_000558', 'Prestwick2_000558', 'Prestwick3_000558', 'Spectrum3_001862', 'Spectrum4_000598', 'Spectrum5_000753', 'Gliclazide (JP17/INN)', 'SCHEMBL16387', 'BSPBio_000635', 'BSPBio_003304', 'KBioGR_001096', 'KBioSS_001958', 'MLS001215197', 'MLS001304077', 'MLS001304118', 'DivK1c_006966', 'Gliclazide, powder, >=98%', 'SPECTRUM1504145', 'SPECTRUM1505013', 'SPBio_002556', 'BPBio1_000699', 'CHEMBL427216', 'Urea, 1-(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)-', 'KBio1_001910', 'KBio2_001958', 'KBio2_004526', 'KBio2_007094', 'KBio3_002806', '1-[3-Azabicyclo[3.3.0]oct-3-yl]-3-p-toluenesulfonylurea', 'HMS1569P17', 'HMS1922D15', 'HMS2090K16', 'HMS2096P17', 'HMS2855P09', 'HMS3656C22', 'HMS3713P17', 'HMS3744O13', 'Pharmakon1600-01504145', 'BCP21240', 'HY-B0753', 'Tox21_110590', 'BBL012275', 'BDBM50103512', 'NSC758673', 'NSC813216', 's2601', 'STK803142', 'AKOS003237903', 'AKOS016340698', 'Tox21_110590_1', 'AB05958', 'CCG-213918', 'DB01120', 'KS-1067', 'NSC-813216', 'N-[(hexahydrocyclopenta[c]pyrrol-2(1H)-ylamino)carbonyl]-4-methylbenzenesulfonamide', 'NCGC00095107-01', 'NCGC00095107-02', 'NCGC00095107-03', 'NCGC00095107-04', 'NCGC00095107-05', 'NCGC00095107-06', 'NCGC00095107-09', 'NCGC00095107-10', 'AC-12045', 'SBI-0052662.P002', 'AB00053165', 'G0381', 'NS00002064', 'SW196994-3', 'D01599', 'D83168', 'AB00053165-09', 'AB00053165_10', 'AB00053165_11', 'EN300-7359575', 'A815188', 'Q290001', 'J-013905', 'J-522753', 'SR-01000816184-2', 'SR-01000816184-3', 'SR-01000816184-4', 'BRD-A61154809-001-04-3', 'Gliclazide, British Pharmacopoeia (BP) Reference Standard', 'Gliclazide, European Pharmacopoeia (EP) Reference Standard', '1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea', 'BENZENESULFONAMIDE, N-[[(HEXAHYDROCYCLOPENTA[C]PYRROL-2(1H)-YL)AMINO]CARBONYL]-4-METHYL', 'SE1702', 'FT-0626712', 'S1702; SE1702', 'gliclazide', 'Gliclazide', '21187-98-4']"	323.130363	1.4670999999999996	negative	mcebio	pluskal_mce_1D2_G23_id
LQQIVYSCPWCSSD-UHFFFAOYSA-N	LQQIVYSCPWCSSD	O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1	O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1	Benzetimide	"['Benzetimide', '14051-33-3', 'Benzetimidum', 'Benzetimide [INN]', 'Spasmental', '3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione', 'Benzetimide (INN)', '119391-55-8', 'CHEMBL10272', '3-(1-benzyl-4-piperidyl)-3-phenyl-piperidine-2,6-dione', 'B987T0L5FX', '2-(1-Benzyl-4-piperidyl)-2-phenylglutarimide', 'DTXSID2046173', '(+/-)-Benzetimide', 'NCGC00160474-01', 'Benzezimida', 'Dexbenzetimide', ""(3,4'-Bipiperidine)-2,6-dione, 3-phenyl-1'-(phenylmethyl)-"", '2-[1-BENZYL-4-PIPERIDYL]-2-PHENYLGLUTARIMIDE', '(+-)-Benzetimide', 'Benzetimidum [INN-Latin]', 'Benzezimida [INN-Spanish]', 'UNII-B987T0L5FX', 'Dextrobenzetimide', ""[3,4'-Bipiperidine]-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, (S)-"", '()-Benzetimide', ""[3,4'-Bipiperidine]-2,6-dione,3-phenyl-1'-(phenylmethyl)-"", 'BENZETIMIDE [MI]', ""1''-Benzyl-3-phenyl-[3,4'']bipiperidinyl-2,6-dione"", 'SCHEMBL148330', 'Spasmental [veterinary] (TN)', ""1'-Benzyl-3-phenyl-[3,4'-bipiperidine]-2,6-dione"", 'DTXCID0026173', 'CHEBI:188883', 'LQQIVYSCPWCSSD-UHFFFAOYSA-N', '(RS)-3-(1-Benzyl-4-piperidyl)-3-phenyl-2,6-piperidindion', 'EX-A3066', 'Tox21_111838', 'BDBM50018556', 'AKOS005066173', 'NCGC00160474-02', 'CAS-14051-33-3', 'EU-0015149', 'NS00007939', 'NS00100852', 'D07513', 'L001340', 'Q27274534', ""(+)-1''-benzyl-3-phenyl-3,4''-bipiperidine-2,6-dione"", ""(-)-1''-benzyl-3-phenyl-3,4''-bipiperidine-2,6-dione"", ""(+/-)-1''-benzyl-3-phenyl-3,4''-bipiperidine-2,6-dione"", ""Dexetimide1''-Benzyl-3-phenyl-[3,4'']bipiperidinyl-2,6-dione"", 'R(-)-LEVETIMIDE HYDROCHLORIDE (R47210) M USACARIN', '5633-14-7', 'Benzetimide (hydrochloride)', 'BENZETIMIDE HYDROCHLORIDE', 'Benzetimide HCl', 'Dioxatrine', 'Benzetimide hydrochloride [USAN]', 'MCN-JR-4929-11', 'V6ERX20PHB', 'JANSSEN R 492', 'JANSSEN-R-492', 'JANSSEN R 4929', '2-(1-Benzyl-4-piperidyl)-2-phenylglutarimide monohydrochloride', 'Spasmentral', '5633-14-7 (HCl)', '3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione,hydrochloride', ""(3,4'-Bipiperidine)-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, monohydrochloride"", 'Benzetimide hydrochloride (USAN)', 'McN-JR4929', 'McN-JR 4929', 'EINECS 227-072-8', 'UNII-V6ERX20PHB', 'Dioxatrine (TN)', 'R 4929', 'dl-2-(1-Benzyl-4-piperidyl)-2-phenylglutarimide hydrochloride', 'dl-1-Benzyl-4-(2,6-dioxo-3-phenyl-3-piperidyl)piperidine hydrochloride', 'MLS001201802', 'SCHEMBL635393', 'CHEMBL545131', 'HY-B1547A', 'DTXSID101036320', 'BCP11991', 'BCP28424', 'Glutarimide, 2-(1-benzyl-4-piperidyl)-2-phenyl-, hydrochloride', 'BENZETIMIDE HYDROCHLORIDE [MI]', ""3-Phenyl-1'-(phenylmethyl)(3,4'-bipiperidine)-2,6-dione monohydrochloride"", 'AKOS025402010', 'CS-5308', 'AC-28141', 'MS-26755', 'SMR000718634', 'FT-0696859', 'R4929', 'D03087', 'F85330', 'Q27291593', ""1'-benzyl-3-phenyl-3,4'-bipiperidine-2,6-dione hydrochloride"", 'Benzetimide HCl; R4929 HCl; R 4929 HCl; R-4929 HCl', '3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione;hydrochloride', 'Benzetimide', 'Benzetimide (hydrochloride)', '5633-14-7']"	362.199428	3.163780000000002	positive	mcebio	pluskal_mce_1D2_G23_id
WVAKABMNNSMCDK-UHFFFAOYSA-N	WVAKABMNNSMCDK	NC(=O)NS(=O)(=O)c1ccc(N)cc1	NC(=O)NS(=O)(=O)c1ccc(N)cc1	Sulfacarbamide	['Sulfacarbamide', '547-44-4', 'SULFANILYLUREA', 'Sulfaurea', 'Urosulfan', '4-Amino-N-carbamoylbenzenesulfonamide', 'Sulphaurea', 'Euvernil', 'Uractyl', 'Uramid', 'Urenil', 'Sulfanilcarbamid', 'Sulfanyluree', 'Urosulfane', 'Sulfanylharnstoff', '4-Sulfacarbamide', '1-(4-Aminobenzenesulfonyl)urea', 'N-Sulfanilcarbamide', 'p-Aminobenzenesulfonylurea', '(4-aminophenyl)sulfonylurea', 'Urea, sulfanilyl-', 'Benzenesulfonamide, 4-amino-N-(aminocarbonyl)-', 'N-sulfanilylcarbamide', '(4-aminobenzenesulfonyl)urea', '4-Amino-N-(aminocarbonyl)benzenesulfonamide', '1-Sulfanilylurea', 'Sulfanilamide, N(sup1)-carbamoyl-', 'A 435', 'NSC 78438', 'NSC-78438', 'W6CD25Z4QR', 'DTXSID1046425', 'Sulfanilcarbamide', 'NSC78438', 'NCGC00164541-01', 'Solfacarbamide', 'Sulfacarbamidum', 'Urosulphanum', 'K 7617', 'Sulfaurea (VAN)', 'N-[(4-Aminophenyl)sulphonyl]urea (Sulphacarbamide)', 'Benzenesulfonamide, 4-amino-N-(aminocarbonyl)- (9CI)', 'DTXCID9026425', 'Solfacarbamide [DCIT]', 'Sulfacarbamida', 'Sulfacarbamidum [INN-Latin]', 'CAS-547-44-4', 'Sulfacarbamida [INN-Spanish]', 'A 435 (VAN)', 'EINECS 208-922-7', 'UNII-W6CD25Z4QR', 'BRN 2118358', 'Sulfacarbamid', 'Sulfacarbamide [INN:BAN:DCF]', 'Sulfacarbamide-d4', 'SULFANILYLUREA [MI]', 'TimTec1_001606', 'SULFACARBAMIDE [INN]', 'Oprea1_259031', 'Oprea1_401262', 'Sulfanilamide, N1-carbamoyl-', 'SCHEMBL154846', 'SULFACARBAMIDE [MART.]', 'CHEMBL139877', 'SULFACARBAMIDE [WHO-DD]', 'CHEBI:134891', 'WVAKABMNNSMCDK-UHFFFAOYSA-N', 'HMS3264E15', 'Pharmakon1600-01506107', 'HY-B1236', 'Tox21_112170', 'MFCD00025437', 'NSC760438', 'AKOS001590379', 'Tox21_112170_1', 'CCG-103786', 'CS-4882', 'NSC-760438', '4-DIISOBUTYLSULFAMOYL-BENZOICACID', 'NCGC00164541-02', 'NCGC00164541-03', 'AS-56531', '4-Amino-N-(aminocarbonyl)-benzenesulfonamide', 'AM20210051', 'FT-0600476', 'NS00003116', 'Benzenesulfonamide,4-amino-N-(aminocarbonyl)-', 'D82075', 'EN300-114388', 'AB01563222_01', '1-amino-4-{[(aminocarbonyl)amino]sulfonyl}benzene', 'A830354', 'SR-01000944240', 'SR-01000944240-1', '1-Amino-4-([(aminocarbonyl)amino]sulfonyl)benzene #', 'Q27292394', 'Z276118944', 'N-[(4-Aminophenyl)sulphonyl]urea; Sulfaguanidine Imp. B (EP); Sulphacarbamide; Sulfaguanidine Impurity B', 'Sulphanilylurea', 'Sulfacarbamide (Sulfanilylurea)', 'ALBB-035555', 'STL479060', 'DB-007877', 'Sulfacarbamide', 'Sulfacarbamide', '547-44-4']	215.036462	-0.8628199999999993	missing	mcebio	pluskal_mce_1D2_G23_id
IVQOFBKHQCTVQV-UHFFFAOYSA-N	IVQOFBKHQCTVQV	CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	BENACTYZINE	['BENACTYZINE', '302-40-9', 'Benactyzin', '2-Diethylaminoethyl benzilate', 'Diethylaminoethyl benzilate', 'Benactizina', '2-(Diethylamino)ethyl benzilate', '2-(Diethylamino)ethyl diphenylglycolate', 'Benzilic acid, 2-(diethylamino)ethyl ester', 'Diphenylglycolic acid 2-(diethylamino)ethyl ester', 'CHEMBL70352', 'Benzactyzine', 'DTXSID0022644', '595EG71R3F', 'Benactyzine (INN)', 'NCGC00159434-02', 'NCGC00159434-04', 'BENACTYZINE [INN]', '2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate', 'DTXCID202644', 'Benactizina [DCIT]', 'alpha-Hydroxy-alpha-phenylbenzeneacetic acid 2-(diethylamino)ethyl ester', 'Benactizina [Italian]', 'Benacticina', 'Benactyzinum', 'Benactyzine [INN:BAN]', 'Benactyzinum [INN-Latin]', 'Benacticina [INN-Spanish]', 'Benzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, 2-(diethylamino)ethyl ester', 'CAS-302-40-9', 'HSDB 3292', 'EINECS 206-123-8', 'BRN 2156821', 'Fortran', 'Benzilic acid beta-diethylaminoethyl ester', 'UNII-595EG71R3F', 'Diazil; Diethylaminoethyl benzilate; beta-Diethylaminoethyl benzilate', 'BENACTYZINE [MI]', 'BENACTYZINE [HSDB]', '2-(Diethylamino)ethyl hydroxy(diphenyl)acetate', 'BENACTYZINE [VANDF]', 'Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 2-(diethylamino)ethyl ester', 'SCHEMBL49077', 'BENACTYZINE [WHO-DD]', '4-10-00-01263 (Beilstein Handbook Reference)', '2-Diethylaminoethyl benizilate', 'CHEBI:94775', 'IVQOFBKHQCTVQV-UHFFFAOYSA-N', '.beta.-Diethylaminoethyl benzilate', 'Tox21_111665', 'BDBM50144504', 'AKOS037490135', 'Diethyl(2-hydroxyethyl)amine benzilate', 'Tox21_111665_1', 'DB09023', 'NCGC00159434-03', 'Benzilic acid .beta.-diethylaminoethyl ester', 'NS00007487', 'D07498', '2-(Diethylamino)ethyl hydroxy(diphenyl)acetate #', 'EN300-22905669', 'Q4083674', 'Hydroxy-diphenyl-acetic acid 2-diethylamino-ethyl ester', 'Z242331154', '2-hydroxy-2,2-diphenylacetic acid 2-(diethylamino)ethyl ester', 'Diazil; Diethylaminoethyl benzilate; -Diethylaminoethyl benzilate', 'Hydroxy-diphenyl-acetic acid 2-diethylamino-ethyl ester(benactyzine)', '.alpha.-Hydroxy-.alpha.-phenylbenzeneacetic acid 2-(diethylamino)ethyl ester', 'STL509562', '57-37-4', 'Benactyzine hydrochloride', 'Neuroleptone', 'Tranquilline', 'Amitakon', 'Nutinal', 'Parasan', 'Suavitil', 'Cedad', 'Benaktin', 'Destendo', 'Ibiotyzil', 'Leucidil', 'Nervacton', 'Nervatil', 'Neuraktil', 'Neurobenzil', 'Valladan', 'Valladon', 'Aktozin', 'Amisil', 'Amisyl', 'Amizil', 'Amysyl', 'Amyzyl', 'Arkadin', 'Cafron', 'Cevanol', 'Katron', 'Lucidil', 'Parazan', 'Parpon', 'Phobex', 'Procalm', 'Prokalm', 'Stoikon', 'Fobex', '2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate hydrochloride', 'Amizil hydrochloride', 'Amizyl hydrochloride', 'Benactyzine chloride', 'Benactyzine HCl', 'Benactizine hydrochloride', 'Win 5606', '2-Diethylaminoethyl benzilate hydrochloride', 'AY 5406-1', '2-Diethylaminoethyl diphenylglycolate hydrochloride', '57-37-4 (HCl)', 'MLS000069801', 'Benzilate du diethylamino-ethanol chlorhydrate', 'Diphenylglycollic acid 2-(diethylamino)ethyl ester hydrochloride', 'NSC-16339', '2-(Difenyl-hydroxyacetoxy)ethyl-diethylammoniumchlorid', 'Morcain', 'SMR000059142', '26R628272Q', '.beta.-Diethylaminoethyl benzilate hydrochloride', 'Benactyzin [Czech]', '2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate;hydrochloride', 'EINECS 200-324-4', 'NSC 16339', 'EA 2092', 'Amioyl', 'AI3-26379', 'beta-Diethylaminoethyl benzilate hydrochloride', 'UNII-26R628272Q', 'Ethanol, 2-(diethylamino)-, benzilate hydrochloride', 'Benzilate du diethylamino-ethanol chlorhydrate [French]', 'AY-5406', 'Benzilic acid beta-diethylaminoethyl ester hydrochloride', 'Opera_ID_144', '2-(Difenyl-hydroxyacetoxy)ethyl-diethylammoniumchlorid [Czech]', '2-Diethylaminoethylester kyseliny benzilove hydrochlorid [Czech]', 'Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride', 'MLS001148661', 'MLS001424153', 'SCHEMBL4419579', 'Ethanol, benzilate hydrochloride', '2-Diethylaminoethylester kyseliny benzilove hydrochlorid', 'CHEMBL1584883', 'DTXSID8052774', 'HY-B1542A', 'Benzilic acid, 2-(diethylamino)ethyl ester, hydrochloride', '2-diethylaminoethyl 2-hydroxy-2,2-diphenylacetate hydrochloride', 'NSC16339', 'MFCD00012624', 's3701', 'WLN: QXR&R&VO2N2&2 &GH', 'BENACTYZINE HYDROCHLORIDE [MI]', 'AKOS015901413', 'CCG-101069', 'CS-8073', 'NC00319', 'BENACTYZINE HYDROCHLORIDE [MART.]', 'BENACTYZINE HYDROCHLORIDE [VANDF]', 'AC-32563', 'BENACTYZINE HYDROCHLORIDE [WHO-DD]', 'Benzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride', 'DS-11395', 'Benactyzine hydrochloride, >=98% (HPLC)', 'AY-5406-1', 'DB-053044', '2-(Diethylamino)ethyl benzilate hydrochloride', 'B0053', 'FT-0612170', 'D88595', 'Q27254124', 'Benzilic Acid 2-(Diethylamino)ethyl Ester Hydrochloride', 'Benzilic acid, 2-(diethylamino)ethyl ester hydrochloride', 'Benzilic acid .beta.-diethylaminoethyl ester hydrochloride', 'Benzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)', 'Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)', 'BENACTYZINE', 'Benactyzine hydrochloride', '57-37-4']	327.183444	2.698080000000001	positive	mcebio	pluskal_mce_1D2_G23_id
DUAGQYUORDTXOR-GPQRQXLASA-N	DUAGQYUORDTXOR	C=CC1C2=CCOC(=O)C2=COC1OC1OC(CO)C(O)C(O)C1O	C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Gentiopicroside	['Gentiopicroside', 'Gentiopicrin', '20831-76-9', 'UNII-0WE09Z21RC', '0WE09Z21RC', 'CHEBI:5321', 'DTXSID40878043', 'EINECS 244-070-2', 'NSC 606402', 'NSC-606402', 'Gentiopicroside, >=98% (HPLC)', '1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-, (5R,6S)-', 'Gentiopicrin,(S)', '(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one', '(5R,6S)-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-5-vinyl-5,6-dihydropyrano[3,4-c]pyran-1(3H)-one', 'GENTIOPICRIN [MI]', 'MLS002473254', 'SCHEMBL154304', 'CHEMBL508320', 'MEGxp0_000872', 'ACon1_001284', 'DUAGQYUORDTXOR-GPQRQXLASA-N', 'DTXCID501016106', 'HMS2198G10', 'EX-A6716', 'HY-N0494', 'MFCD00075700', 's3777', 'ZB1867', 'AKOS015896721', 'CCG-268110', 'LMPR0102070009', 'NCGC00180669-01', '1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-, (5R-trans)-', '1ST40190', 'AC-20248', 'AC-33960', 'AS-74360', 'SMR001397341', 'CS-0009015', 'G0576', 'C09782', 'A814958', 'BRD-K33131085-001-01-5', 'Q27106718', '(5R-trans)-6-(b-D-glucopyranosyloxy)-5,6-dihydro-5-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one', '(5beta-trans)-6-(beta-D-Glucopyranosyloxy)-5,6-dihydro-5-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one', '(5R,6S)-5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,6-DIHYDRO-1H,3H-PYRANO(3,4-C)PYRAN-1-ONE', '(5R,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,5H,6H-pyrano[3,4-c]pyran-1-one', '(5R,6S)-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-vinyl-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-1-one', '(5R,6S)-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-vinyl-5,6-dihydropyrano[3,4-c]pyran-1(3H)-one', '(5R-trans)-6-(beta-D-Glucopyranosyloxy)-5,6-dihydro-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one', 'Gentiopicroside', 'Gentiopicroside', '20831-76-9']	356.110732	-1.6715	negative	mcebio	pluskal_mce_1D2_G24_id
HYWYRSMBCFDLJT-UHFFFAOYSA-N	HYWYRSMBCFDLJT	CS(=O)(=O)Nc1c(Oc2ccccc2)cc([N+](=O)[O-])cc1	CS(=O)(=O)Nc1c(Oc2ccccc2)cc([N+](=O)[O-])cc1	nimesulide	"['nimesulide', '51803-78-2', 'N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide', 'Mesulid', 'Flogovital', 'Aulin', 'Sulidene', 'Nimed', '4-NITRO-2-PHENOXYMETHANESULFONANILIDE', 'R-805', 'Nimesulidum', 'Nimesulida', 'Methanesulfonamide, N-(4-nitro-2-phenoxyphenyl)-', 'R 805', ""4'-Nitro-2'-phenoxymethanesulfonanilide"", 'Nisulid', '4-Nitro-2-phenoxy-methanesulfonanilide', 'EINECS 257-431-4', 'UNII-V4TKW1454M', ""4'-Nitro-2'-phenoxymethansulfonanilid"", 'NSC-758412', 'BRN 2421175', 'CCRIS 8225', 'V4TKW1454M', 'DTXSID3037250', 'CHEBI:44445', ""Methanesulfonanilide, 4'-nitro-2'-phenoxy-"", 'CHEMBL56367', 'MLS000069680', 'DTXCID1017250', 'MFCD00079470', 'NSC 758412', 'NCGC00015725-02', 'R805', 'SMR000058484', 'CAS-51803-78-2', 'NIMESULIDE (MART.)', 'NIMESULIDE [MART.]', 'NIMESULIDE (EP IMPURITY)', 'NIMESULIDE [EP IMPURITY]', 'NIMESULIDE (EP MONOGRAPH)', 'NIMESULIDE [EP MONOGRAPH]', 'Antifloxil', 'Guaxan', 'Nimesulidum [INN-Latin]', 'Nimesulida [INN-Spanish]', 'NIM', 'Nimesulide [INN:BAN]', 'SR-01000000218', 'Aldoron', 'Nimedex', 'Orthobid', 'Nise Gel', 'Nimesulide,(S)', 'Prestwick_618', 'Spectrum_001577', 'NIMESULIDE [MI]', 'Nimesulide (JAN/INN)', 'NIMESULIDE [INN]', 'NIMESULIDE [JAN]', 'Opera_ID_1247', 'Prestwick0_000194', 'Prestwick1_000194', 'Prestwick2_000194', 'Prestwick3_000194', 'Spectrum2_001541', 'Spectrum3_001576', 'Spectrum4_000178', 'Spectrum5_000964', 'Lopac-N-1016', 'N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide', 'NIMESULIDE [WHO-DD]', 'Lopac0_000855', 'SCHEMBL24882', 'BSPBio_000147', 'BSPBio_001103', 'BSPBio_003112', 'KBioGR_000443', 'KBioGR_000695', 'KBioSS_000443', 'KBioSS_002057', 'MLS001148268', 'DivK1c_000693', 'SPECTRUM1503231', 'SPBio_001382', 'SPBio_002068', 'N-(4-nitro-2-phenoxyphenyl)', 'BPBio1_000163', 'GTPL7401', 'NIM-03', 'BCBcMAP01_000034', 'HMS502C15', 'KBio1_000693', 'KBio2_000443', 'KBio2_002057', 'KBio2_003011', 'KBio2_004625', 'KBio2_005579', 'KBio2_007193', 'KBio3_000825', 'KBio3_000826', 'KBio3_002612', 'M01AX17', 'Nimesulide for peak identification', 'NINDS_000693', 'Bio2_000382', 'Bio2_000862', 'HMS1362G05', 'HMS1568H09', 'HMS1792G05', 'HMS1922K17', 'HMS1990G05', 'HMS2089B14', 'HMS2095H09', 'HMS2234K19', 'HMS3262L11', 'HMS3269G17', 'HMS3371J19', 'HMS3403G05', 'HMS3414P09', 'HMS3649A04', 'HMS3655D13', 'HMS3678P07', 'HMS3712H09', 'HMS3884C22', 'Pharmakon1600-01503231', 'BCP10076', 'HY-B0363', 'Tox21_110207', 'Tox21_301850', 'Tox21_500855', 'BDBM50056999', 'CCG-39319', 'EI-287', 'NSC758412', 's2040', 'AKOS015897356', 'Tox21_110207_1', 'AC-4524', 'DB04743', 'KS-1277', 'LP00855', 'SDCCGSBI-0050831.P004', 'IDI1_000693', 'IDI1_002137', 'NCGC00015725-01', 'NCGC00015725-03', 'NCGC00015725-04', 'NCGC00015725-05', 'NCGC00015725-06', 'NCGC00015725-07', 'NCGC00015725-08', 'NCGC00015725-09', 'NCGC00015725-10', 'NCGC00015725-11', 'NCGC00015725-12', 'NCGC00015725-13', 'NCGC00015725-15', 'NCGC00015725-16', 'NCGC00015725-29', 'NCGC00021842-03', 'NCGC00021842-04', 'NCGC00021842-05', 'NCGC00021842-06', 'NCGC00021842-07', 'NCGC00021842-08', 'NCGC00255661-01', 'NCGC00261540-01', 'BN166246', 'Nimesulide 100 microg/mL in Acetonitrile', 'N-(4-Nitro-2-Phenoxy)Methanesulfonanilide', 'SBI-0050831.P003', 'AB00052332', 'EU-0100855', 'FT-0630650', 'N0984', 'NS00006725', 'SW196785-3', 'D01049', 'D70376', 'M02164', 'N 1016', 'Q20994', 'AB00052332-16', 'AB00052332_17', 'AB00052332_18', 'EN300-7388636', 'N-[4-nitro-2-(phenoxy)phenyl]methanesulfonamide', 'A828786', 'SR-01000000218-2', 'SR-01000000218-6', 'SR-01000000218-7', 'W-105866', 'BRD-K76775527-001-06-2', 'BRD-K76775527-001-18-7', 'SR-01000000218-11', 'Nimesulide, European Pharmacopoeia (EP) Reference Standard', 'Nimesulide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Nimesulide for peak identification, European Pharmacopoeia (EP) Reference Standard', '1364966-82-4', 'STL018679', 'DB-052029', 'nimesulide', 'Nimesulide', '51803-78-2']"	308.046692	1.07256	negative	mcebio	pluskal_mce_1D2_G24_id
VCKUSRYTPJJLNI-UHFFFAOYSA-N	VCKUSRYTPJJLNI	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1	terazosin	['terazosin', '63590-64-7', 'Terazosine', 'Fosfomic', 'Blavin', 'Flumarc', 'Vasomet', 'Terazosina', 'Terazosinum', 'Hytrin', 'Terazosabb', 'Terazosine [INN-French]', 'Terazosinum [INN-Latin]', 'Terazosina [INN-Spanish]', 'Terazosin HCl', 'terazocin', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine', '141269-45-6', 'Terazosin (INN)', 'UNII-8L5014XET7', 'CHEBI:9445', '8L5014XET7', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone', '141269-44-5', 'CHEMBL611', 'MLS000069703', 'Terazosin (hydrochloride)', 'DTXSID3023639', '6,7-dimethoxy-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinazolin-4-amine', '(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(tetrahydrofuran-2-yl)methanone', 'SMR000058309', 'TERAZOSIN [INN]', 'Terazosine (INN-French)', 'Terazosinum (INN-Latin)', 'Terazosin [INN:BAN]', 'Terazosina (INN-Spanish)', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(tetrahydro-2-furoyl)piperazine', '6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)-', '6,7-Dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine hydrochloride', 'Abbott 45975', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](tetrahydrofuran-2-yl)methanone', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-{(tetnaphydro-2-furanyl)carbonyl}piperazine', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)4-[(tetrahydro-2-furanyl)carbonyl]piperazine', 'Terazosabb (TN)', 'MFCD00467965', 'C19H25N5O4', 'terazosin a', '6,7-dimethoxy-2-(4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl)quinazolin-4-amine', 'terazosinhydrochloride', 'TERAZOSIN [MI]', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(tetrahydro-2-furanyl)carbonyl]piperazine hydrochloride', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)4-[(tetrahydro-2-furanyl)carbonyl]piperazine hydrochloride', 'Opera_ID_1910', 'Prestwick0_000751', 'Prestwick1_000751', 'Prestwick2_000751', 'Prestwick3_000751', 'TERAZOSIN [VANDF]', 'SCHEMBL6528', 'TERAZOSIN [WHO-DD]', 'Lopac0_001138', 'REGID_for_CID_5401', 'BSPBio_000762', 'MLS001201836', 'MLS006011889', 'SPBio_002701', 'BPBio1_000840', 'DTXCID003639', 'GTPL7302', 'G04CA03', 'HMS2090P21', 'HMS2232N21', 'HMS3259F04', 'HMS3369P14', 'HMS3371E20', 'HMS3742I09', 'HY-B0371', 'BBL010743', 'BDBM50033111', 'STK567029', 'AKOS005266642', 'CCG-205212', 'DB01162', 'NC00689', 'SDCCGSBI-0051105.P002', '6,7-bis(methyloxy)-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine', 'NCGC00016026-04', 'NCGC00016026-05', 'NCGC00016026-08', 'NCGC00016026-11', 'NCGC00025191-03', 'AC-11120', 'LS-14728', 'NS00008855', 'C07127', 'D08569', 'EN300-119614', 'A834201', 'L000692', 'Q280786', 'BRD-A22256192-003-03-7', 'BRD-A22256192-003-14-4', 'Z1172269406', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-tetrahydrofuroyl)piperazine', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-tetrahydrofuroyl)-piperazine', '6,7-dimethoxy-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3,4-dihydroquinazolin-4-imine', '6,7-Dimethoxy-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-4-quinazolinamine #', '6,7-dimethoxy-2-{4-[(oxolan-2-yl)carbonyl]piperazin-1-yl}quinazolin-4-amine', '1-(4-AMino-6,7-diMethoxy-2-quinazolinyl)-4-[(tetrahydro-2-furanyl)carbonyl]-piperazinehydrochloride', '1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-[[(2RS)-2,3,4,5-tetrahydrofuran-2-yl]carbonyl]piperazine', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(tetrahydro-2-furanyl)carbonyl]piperazine', 'FT-0630739', '70024-40-7', 'Terazosin (hydrochloride dihydrate)', 'Terazosin hydrochloride dihydrate', 'Heitrin', 'Terazosin HCl dihydrate', 'Magnurol', 'Urodie', 'Flotrin', 'Hytrine', 'Itrin', 'Hytracin', 'Abbott-45975', 'Terazosin monohydrochloride dihydrate', 'Terazosin hcl 2h20', 'Terazosin HCl hydrate', 'Dysalfa', '(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(tetrahydrofuran-2-yl)methanone hydrochloride dihydrate', 'Terazosin (as hydrochloride)', 'Terazosin hydrochloride hydrate', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(tetrahydro-2-furoyl)piperazine monohydrochloride dihydrate', 'Adecur', 'Deflox', 'Vasocard', 'D32S14F082', 'NSC-759168', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;dihydrate;hydrochloride', 'Hydracin', 'Hytrinex', 'Isontyn', 'Sinalfa', 'Teralfa', 'Teraprost', 'Unoprost', 'Hitrin', 'Uroflo', 'Vicard', 'Terazosin Abbot', '70024-40-7 (HCl)', 'A-45975', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)-, monohydrochloride, dihydrate', 'Terazosin hydrochloride hydrate (JAN)', 'Hytrin BPH', 'ABBOTT-45975 ANHYDROUS', 'TERAZOSIN HYDROCHLORIDE HYDRATE [JAN]', 'Dysalfa dihydrate', 'Flotrin dihydrate', 'Heitrin dihydrate', 'UNII-D32S14F082', 'Hytrin (TN)', 'MFCD00941408', 'Terazosin hydrochloride [USAN:USP:JAN]', 'Terazosin HCl (Hytrin)', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine HCl 2H2O', 'Terazosin hydrochloride (USP)', 'methanone hydrochloride dihydrate', 'Terazosin for system suitability', 'CHEMBL3989562', 'HY-B0371A', 'ABT-975', '3-(Trimethylsilyl)phenylboronicAcid', 'BCP12141', 'MY-208', 's2059', 'TERAZOSIN HYDROCHLORIDE [USAN]', 'Terazosin hydrochloride dihydrate,(S)', 'AKOS015962345', 'AC-8239', 'CCG-269330', 'KS-1119', 'NSC 759168', 'piperazin-1-yl)(tetrahydrofuran-2-yl)', 'TERAZOSIN HYDROCHLORIDE [VANDF]', 'TERAZOSIN HYDROCHLORIDE [USP-RS]', 'TERAZOSIN HYDROCHLORIDE [WHO-DD]', 'Terazosin hydrochloride dihydrate- Bio-X', '[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-tetrahydrofuran-2-yl-methanone dihydrate hydrochloride', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone dihydrate hydrochloride', 'BT164459', 'FT-0630794', 'SW196457-4', 'TERAZOSIN HYDROCHLORIDE [ORANGE BOOK]', 'TERAZOSIN HYDROCHLORIDE DIHYDRATE [MI]', 'C76229', 'D00610', 'TERAZOSIN HYDROCHLORIDE [USP MONOGRAPH]', 'A836740', 'Q27108398', 'TERAZOSIN HYDROCHLORIDE DIHYDRATE [EP IMPURITY]', 'TERAZOSIN HYDROCHLORIDE DIHYDRATE [EP MONOGRAPH]', 'Terazosin hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Terazosin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Terazosin hydrochloride dihydrate, European Pharmacopoeia (EP) Reference Standard', 'Terazosin Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(tetrahydrofuran-2-yl)methanonehydrochloridedihydrate', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-tetrahydrofuroyl)piperazine hydrochloride dihydrate', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)4-(2-tetrahydrofuroyl)piperazine hydrochloride dihydrate', 'METHANONE, (4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-1-PIPERAZINYL)(TETRAHYDRO-2-FURANYL)-, HYDROCHLORIDE, HYDRATE (1:1:2)', 'terazosin', 'Terazosin (hydrochloride dihydrate)', '70024-40-7']	387.190654	-1.0576599999999967	positive	mcebio	pluskal_mce_1D2_G24_id
AYIRNRDRBQJXIF-NXEZZACHSA-N	AYIRNRDRBQJXIF	CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1	CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1	Florfenicol	['Florfenicol', '73231-34-2', 'Nuflor', '(-)-Florfenicol', 'Sch-25298', '76639-94-6', 'Sch 25298', 'Nuflor gold', 'Aquafen', '2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide', 'DTXSID9045500', 'UNII-9J97307Y1H', 'CHEBI:87185', '9J97307Y1H', 'NSC-759287', '2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide', 'D-threo-2,2-Dichloro-N-(alpha-(fluoromethyl)-beta-hydroxy-p-(methylsulfonyl)phenethyl)acetamide', 'florphenicol', 'Acetamide, 2,2-dichloro-N-((1S,2R)-1-(fluoromethyl)-2-hydroxy-2-(4-(methylsulfonyl)phenyl)ethyl)-', 'DTXCID7025500', 'OSURNIA COMPONENT FLORFENICOL', 'ZELERIS COMPONENT FLORFENICOL', 'MFCD00864834', '2,2-Dichloro-N-(1-(fluoromethyl)-2-hydroxy-2-(4-(methylsulfonyl)phenyl)ethyl)acetamide', 'NSC 759287', 'Acetamide, 2,2-dichloro-N-(1-(fluoromethyl)-2-hydroxy-2-(4-(methylsulfonyl)phenyl)ethyl)-, (R-(R*,S*))-', 'FLORFENICOL COMPONENT OF OSURNIA', 'FLORFENICOL COMPONENT OF ZELERIS', 'C12H14Cl2FNO4S', '2,2-Dichloro-N-((1R,2S)-3-fluoro-1-hydroxy-1-(4-(methylsulfonyl)phenyl)propan-2-yl)acetamide', 'FLORFENICOL (MART.)', 'FLORFENICOL [MART.]', '2,2-Dichloro-N-((alphaS,betaR)-alpha-(fluoromethyl)-beta-hydroxy-p-(methylsulfonyl)phenethyl)acetamide', 'Benzenesulfonic acid, 4-(2-((dichloroacetyl)amino)-3-fluoro-1-hydroxypropyl)-, methyl ester, (R-(R*,S*))-', '3-fluorothiamphenicol', 'chloramphen', 'thiamphenicol, 3-fluoro', '2,2-Dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)-2-propyl]acetamide', 'D-(-)-threo-2-Dichloroacetamido-3-fluoro-1-(4-methylsulfonylphenyl)-1-propanol', 'FLORFENICOL (EMA EPAR VETERINARY)', 'FLORFENICOL [EMA EPAR VETERINARY]', 'Florfenicol [USAN:INN:BAN]', 'florfenicolum', 'Norfenicol', 'NuflorGOLD', 'Nuflor-S', '2,2-dichloro-n-((1r,2s)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)-2-propyl)acetamide', 'NCGC00016922-01', 'Nuflor, Nuflor-S', '2,2-dichloro-N-((1R,2S)-3-fluoro-1-hydroxy-1-(4-(methanesulfonyl)phenyl)propan-2-yl)acetamide', '2,2-dichloro-N-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methanesulfonyl)phenyl]propan-2-yl}acetamide', 'CAS-73231-34-2', 'Nuflor (TN)', 'FLORCON', 'Loncor 300', 'FLORFENICOL [MI]', 'Prestwick0_000955', 'Prestwick1_000955', 'Prestwick2_000955', 'Prestwick3_000955', 'FLORFENICOL [INN]', 'FLORFENICOL [JAN]', 'Florfenicol (USAN/INN)', 'FLORFENICOL [USAN]', 'Nuflor Concentrate Solution', 'FLORFENICOL INJECTION', 'SCHEMBL49425', 'BSPBio_000950', 'MLS002154071', 'SPBio_003099', 'BPBio1_001046', 'CHEMBL1241590', 'FLORFENICOL [GREEN BOOK]', 'SCHEMBL21835523', 'AquaflorType A Medicated Article', 'GTPL12923', '(-)-Florfenicol;SCH-25298', 'Aquaflor Type A Medicated Article', 'AYIRNRDRBQJXIF-NXEZZACHSA-N', 'HMS1570P12', 'HMS2090I10', 'HMS2097P12', 'HMS2230K18', 'HMS3714P12', 'Florvio 2.3% Concentrate Solution', 'HY-B1374', 'Tox21_110683', 's4201', 'AKOS015889457', 'Tox21_110683_1', 'AC-4340', 'CCG-220955', 'CS-4857', 'DB11413', 'KS-5028', '2,2-dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]acetamide', 'NCGC00179366-01', 'NCGC00179366-03', 'NCGC00179366-04', '[R-(R*,S*)]-2,2-Dichloro-N-[1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide', '2,2-Dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide', 'BF166386', 'SMR001233384', '(methylsulfonyl)phenyl)propan-2-yl)acetamide', 'AB00513976', 'F0811', 'NS00009622', 'SW197224-3', 'D04194', 'T72886', 'AB00513976_09', 'EN300-7371088', 'A838774', 'Q408400', 'Florfenicol, analytical standard, for drug analysis', 'BRD-K11298197-001-03-9', '2,2-dichloro-N-((1R,2S)-3-fluoro-1-hydroxy-1-(4-', 'Z2065671685', '(1R,2S)-2-DICHLOROACETAMIDO-3-FLUORO-1-[4-(METHYLSULFONYL) PHENYL]-1-PROPANOL', '(1R,2S)-2-dichloroacetamido-3-fluoro-1-[4-(methylsulfonyl)phenyl]-1-propanol', '2,2-Dichlor-N-((1R,2S)-3-fluor-1-hydroxy- 1-(4-(methylsulfonyl)-phenyl)-propan-2-yl)-ethanamide', '2,2-DICHLORO-N-((.ALPHA.S,.BETA.R)-.ALPHA.-(FLUOROMETHYL)-.BETA.-HYDROXY-P-(METHYLSULFONYL)PHENETHYL)ACETAMIDE', '2,2-Dichloro-N-((alpha S,beta-alpha R)-(fluoromethyl)-beta-hydroxy-4-methanesulfonylphenethyl)acetamide', '2,2-dichloro-N-[(1R,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide', 'D-THREO-2,2-DICHLORO-N-(.ALPHA.-(FLUOROMETHYL)-.BETA.-HYDROXY-P-(METHYLSULFONYL)PHENETHYL)ACETAMIDE', 'ACT06682', '(-)-Florfenicol; SCH-25298', 'Florfenicol', 'Florfenicol', '73231-34-2']	357.000463	1.21878	both	mcebio	pluskal_mce_1D2_G24_id
PDHAOJSHSJQANO-OWOJBTEDSA-N	PDHAOJSHSJQANO	Oc1cc(C=Cc2c(O)cc(O)cc2)cc(O)c1	Oc1cc(/C=C/c2c(O)cc(O)cc2)cc(O)c1	Oxyresveratrol	"['Oxyresveratrol', '29700-22-9', 'Hydroxyresveratrol', 'Tetrahydroxystilbene', '(E)-4-(3,5-Dihydroxystyryl)benzene-1,3-diol', 'trans-oxyresveratrol', '4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol', '4721-07-7', '1,3-Benzenediol, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-', '4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol', 'OXYLRESVERATROL', 'CHEMBL43065', '6V071CP5CR', 'CHEBI:7870', ""2,3',4,5'-Tetrahydroxystilbene"", ""trans-2,3',4,5'-tetrahydroxystilbene"", '1,3-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-, (E)-', '4-(3,5-Dihydroxystyryl)benzene-1,3-diol', 'Puag-haad', '4-(2-(3,5-dihydroxyphenyl)ethenyl)benzene-1,3-diol', 'UNII-6V071CP5CR', '1,3-BENZENEDIOL, 4-((1E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL)-', ""2,4,3',5'-Tetrahydroxystilbene"", 'O-RES cpd', 'OXYRESVENOX', 'MLS002473086', 'SCHEMBL501690', ""3' 4 5'-tetrahydroxystilbene"", 'MEGxp0_001057', 'REGID_for_CID_658108', 'ACon1_001063', 'cid_5281717', 'HYDROXYRESVERATROL [INCI]', '4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol', 'PDHAOJSHSJQANO-OWOJBTEDSA-N', 'REGID_for_CID_5281717', 'DTXSID801030442', 'GLXC-19085', 'HMS2218H19', 'HMS3885N20', 'BCP24308', 'HY-N1430', 'BDBM50108046', 'LMPK13090011', 'MFCD11974969', 'NSC315550', 's4739', 'Oxyresveratrol, >=97.0% (HPLC)', 'AKOS015915071', 'AC-5279', 'CCG-266904', 'CS-5655', 'NSC 315550', 'NSC-315550', ""trans-2,4,3',5'-tetrahydroxystilbene"", ""2,3',4,5'-Tetrahydroxy-trans-stilbene"", 'NCGC00169713-01', 'NCGC00169713-02', 'AS-35032', 'SMR001397189', ""trans-2,4,3'',5''-tetrahydroxystilbene"", ""TRANS-STILBENE-2,4,3',5'-TETROL"", 'N.357', 'NS00124301', 'O0373', ""2,3',4,5'-STILBENETETROL, (E)-"", 'EN300-7368059', 'A820013', 'EN300-18754447', 'J-501984', 'Q7116143', ""(E)-5,5'-(ethene-1,2-diyl)bis(benzene-1,3-diol)"", '1,3-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-', 'Z2311627398', '(oxyresveratrol)4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol', 'NCGC00169713-02!4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol', 'Oxyresveratrol A', 'EZE', ""trans-2',3,4',5-Tetramethoxystilbene"", 'Oxyresveratrol', 'Oxyresveratrol', '29700-22-9']"	244.073559	0.7203399999999998	missing	mcebio	pluskal_mce_1D2_G24_id
OVPNQJVDAFNBDN-UHFFFAOYSA-N	OVPNQJVDAFNBDN	O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1	O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1	AT7519	['AT7519', '844442-38-2', 'AT-7519', '4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide', 'AT 7519', 'AT7519 Hydrochloride', '4-(2,6-Dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid piperidin-4-ylamide', 'Cdki at7519', 'N-(4-Piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide', 'AT-7519 free base', 'X1BF92PW9T', '4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide', '1H-Pyrazole-3-carboxamide, 4-((2,6-dichlorobenzoyl)amino)-n-4-piperidinyl', '4-(2,6-Dichlorobenzoylamino)-1H-pyrazole-3-carboxylic acid N-(piperidin-4-yl)amide', '844442-38-2 (free base),', '4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide', 'UNII-X1BF92PW9T', 'LZE', 'C16H17Cl2N5O2', 'OVPNQJVDAFNBDN-UHFFFAOYSA-N', 'pyrazole diamide, 33', 'MLS006010064', 'SCHEMBL955568', 'CHEMBL445813', 'GTPL5662', 'JMC514986 Compound 33', 'SCHEMBL21134171', 'BDBM24654', 'CHEBI:91326', 'DTXSID30233420', 'EX-A225', 'BCPP000381', 'HMS3265A09', 'HMS3265A10', 'HMS3265B09', 'HMS3265B10', 'HMS3654F20', 'BCP02166', 'BDBM50113281', 'MFCD13184820', 'NSC773394', 'NSC799338', 's1524', '4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-5-carboxamide', 'AKOS026674096', 'AKOS037515688', 'BCP9000335', 'CCG-264904', 'CS-0017', 'DB08142', 'NSC-773394', 'NSC-799338', 'SB16654', 'NCGC00263091-01', 'NCGC00263091-02', 'NCGC00263091-15', 'NCGC00263091-16', 'AC-29010', 'AS-19551', 'HY-50940', 'SMR004701224', 'FT-0754016', 'NS00071536', 'SW219609-1', 'J-523077', 'BRD-K13390322-001-01-4', 'Q27074569', 'Z2488957173', '4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide', '4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-pyrazole-3,4-diamido', '4-[(2,6-dichlorobenzene)amido]-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide', 'AT-519', 'AT7519', 'AT7519', '844442-38-2']	381.07593	1.96057	both	mcebio	pluskal_mce_1D2_G24_id
NJYVEMPWNAYQQN-UHFFFAOYSA-N	NJYVEMPWNAYQQN	O=C(O)c1cc2c(cc1)C1(OC2=O)c2c(cc(O)cc2)Oc2c1ccc(O)c2	O=C(O)c1cc2c(cc1)C1(OC2=O)c2c(cc(O)cc2)Oc2c1ccc(O)c2	5-Carboxyfluorescein	"['5-Carboxyfluorescein', '76823-03-5', '5-FAM', '4-carboxyfluorescein', '4(5)-Carboxyfluorescein', ""3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid"", 'MFCD00036874', ""3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"", 'AB2MM66GSF', ""3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid, 3',6-dihydroxy-3-oxo-"", ""5-Carboxyfluorescein; 3',6'-Dihydroxy-3-oxo-spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxylic acid"", 'UNII-AB2MM66GSF', 'SCHEMBL20095', 'BIDD:GT0758', 'CHEBI:51617', '5 - FAM', 'DTXSID30227642', 'BCP22613', '5-Carboxyfluorescein, 99% (HPLC)', 'AKOS015901359', '5-Carboxyfluorescein (Technical Grade)', '5(6)-carboxyfluorescein, mixed isomers', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxylicacid, 3',6'-dihydroxy-3-oxo-"", 'AC-32459', 'AS-32304', 'BP-30031', 'HY-66022', 'PD012213', 'SY057359', 'C2477', 'J-100059', 'Q27122687', 'Z1139186537', '5-Carboxyfluorescein, BioReagent, suitable for fluorescence, >=95% (HPLC)', ""3',6'-Dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid"", ""3',6'-DIHYDROXY-3-OXOSPIRO(ISOBENZOFURAN-1(3H),9'-(9H)XANTHENE)-5-CARBOXYLIC ACID"", ""SPIRO(ISOBENZOFURAN-1(3H),9'-(9H)XANTHENE)-5-CARBOXYLIC ACID, 3',6'-DIHYDROXY-3-OXO-"", 'FT-0620190', '5-Carboxyfluorescein', '5-FAM', '76823-03-5']"	376.058303	1.2408099999999995	both	mcebio	pluskal_mce_1D2_G24_id
BYTNEISLBIENSA-MDZDMXLPSA-N	BYTNEISLBIENSA	CC(C)c1c(COc2cc(Cl)c(C=Cc3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1	CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1	278779-30-9	"['278779-30-9', 'GW 4064', 'GW4064', 'GW-4064', '(E)-3-(2-chloro-4-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)styryl)benzoic acid', '1089660-72-9', 'GW-4064X', 'SR225WUZ0H', 'CHEMBL318457', 'CHEBI:79997', 'MFCD09971006', '3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid', '3-[2-[2-Chloro-4-[[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methoxy]phenyl]ethenyl]-benzoic Acid', 'Benzoic acid, 3-(2-(2-chloro-4-((3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl)methoxy)phenyl)ethenyl)-', '(E)-GW 4064', '3-[(E)-2-(2-Chloro-4-{[3-(2,6-Dichlorophenyl)-5-(1-Methylethyl)isoxazol-4-Yl]methoxy}phenyl)ethenyl]benzoic Acid', '3-[2-[2-Chloro-4-[[3-(2,6-Dichlorophenyl)-5-(1-Methylethyl)-4-Isoxazolyl]Methoxy]Phenyl]Ethenyl]Benzoic Acid', '3-[2-[2-chloro-4-[3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-ylmethoxy]phenyl]vinyl]benzoic acid', '3-(2-Chloro-4-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)styryl)benzoic acid', 'Benzoic acid, 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methoxy]phenyl]ethenyl]-', 'UNII-SR225WUZ0H', '3dct', ""3-(2,6-Dichlorophenyl)-4-(3'-carboxy-2-chlorostilben-4-yl)oxymethyl-5-isopropylisoxazole"", 'C412815', 'MLS006011231', 'GTPL2743', 'SCHEMBL3996233', 'BDBM21724', 'CHEBI:93125', 'AMY9044', 'DTXSID101017083', 'HMS3413B05', 'HMS3677B05', '3-[(1E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid', 'EX-A1383', 'HY-50108A', 's2782', '4-hydroxy-5-fluoro-6-ethylpyrimidine', 'AKOS005146035', 'AKOS037647822', 'BCP9000747', 'CCG-264997', 'CS-0304', 'EX-8455', 'NCGC00167739-01', 'NCGC00167739-02', 'NCGC00167739-05', '3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid', 'AC-31465', 'AS-74916', 'HY-50108', 'SMR004702991', 'BCP0726000129', 'GW4064, >=97% (HPLC)', 'CS-0141569', 'SW203830-2', 'A15107', 'F14677', 'A857634', 'J-016908', 'J-519753', 'BRD-K64245000-001-01-7', 'BRD-K88186167-001-01-4', 'Q27077943', '3-(2,6-Dichlorophenyl)-4-(3-carboxy-2-chlorostilben-4-yl)oxymethyl-5-isopropylisoxazole', '292047-56-4', ""3-(2,6-Dichlorophenyl)-4-(3'-carboxy-2-chlorostilben-4-yl)oxymethyl-5-isopropylisoxazole;GW4064"", '3-[(E)-2-(2-Chloro-4-{[3-(2,6-dichlorophenyl)-5-(2-propanyl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid', '3-[2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid', '3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid', 'ACT06548', 'EC-000.2402', 'GW 4064,3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoicacid', '278779-30-9', 'GW 4064', '278779-30-9']"	541.061441	7.756820000000006	both	mcebio	pluskal_mce_1D2_G24_id
AZEXWHKOMMASPA-UHFFFAOYSA-N	AZEXWHKOMMASPA	Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1	Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1	Mardepodect	['Mardepodect', 'PF-2545920', '898562-94-2', '1292799-56-4', 'MP-10', 'PF-02545920', 'Mardepodect [USAN]', '2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline', 'PF 2545920', '2-((4-(1-Methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl)quinoline', 'R9Y8EY0G42', 'Quinoline, 2-[[4-[1-methyl-4-(4-pyridinyl)-1H-pyrazol-3-yl]phenoxy]methyl]-', '[11C]MP 10', 'PF2545920', 'PF-2545920(MP-10)', '2-(4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl)quinoline', '2-[(4-(1-Methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl]quinoline', 'Quinoline, 2-((4-(1-methyl-4-(4-pyridinyl)-1H-pyrazol-3-yl)phenoxy)methyl)-', '2-((4-(1-(methyl-11c)-4-(4-pyridinyl)-1h-pyrazol-3-yl)phenoxy)methyl)quinoline', 'PF-2545920 hydrochloride', '2-(4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl)quinoline', '2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline', 'MP-10 compound', 'UNII-R9Y8EY0G42', '(11C)MP-10 cpd', '2-[[4-[1-(Methyl-11C)-4-(4-pyridinyl)-1H-pyrazol-3-yl]phenoxy]methyl]quinoline', 'PF9', '((11)C)MP-10', '3hr1', 'substituted pyrazole, 9', 'MARDEPODECT [INN]', 'Mardepodect (USAN/INN)', 'PF-0254920', 'MARDEPODECT [WHO-DD]', 'MLS006011117', 'CHEMBL562318', 'GTPL9617', 'SCHEMBL1414700', 'BDBM31592', 'EX-A949', 'AZEXWHKOMMASPA-UHFFFAOYSA-N', 'DTXSID001025873', 'HMS3750K09', 'HMS3884H14', 'BCP05602', 'BCP23364', 'EX-A2373', 'YKB56294', 'MFCD28144518', 's2687', 'AKOS022179845', 'CCG-268557', 'CS-0501', 'DB08387', 'pyrazole 9 [PMID: 19630403]', 'SB16688', 'NCGC00346630-01', 'NCGC00346630-02', 'NCGC00346630-05', 'AC-32620', 'AC-36046', 'HY-50098', 'MS-26564', 'SMR004702898', 'BCP0726000246', 'FT-0687460', 'FT-0700157', 'NS00072162', 'SW222234-1', 'D11171', 'J-505225', 'Q7119048', 'BRD-K31519811-001-01-4', 'PF 2545920;PF2545920;PF-2545920', '2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline', '2-[4-(1-Methyl-4-pyridin4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline', 'MFCD09743765', 'DS-015882', '2-[4-[1-Methyl-4-(4-pyridyl)-1H-pyrazole-3-yl]phenoxymethyl]quinoline', '2070014-78-5', 'Mardepodect (hydrochloride)', 'Mardepodect hydrochloride', 'LTZ83KS2UW', 'PF-2545920 (hydrochloride)', 'Quinoline, 2-((4-(1-methyl-4-(4-pyridinyl)-1H-pyrazol-3-yl)phenoxy)methyl)-, hydrochloride (1:1)', 'UNII-LTZ83KS2UW', 'HY-50098A', 'CS-5987', 'MS-27603', 'F85462', 'PF-2545920 hydrochloride, >=97% (HPLC)', 'A918334', 'Mardepodect hydrochloride (898562-94-2 free base)', '2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydrochloride', '2-[4-(1-METHYL-4-PYRIDIN-4-YL-1H-PYRAZOL-3-YL)-PHENOXYMETHYL]-QUINOLINE HYDROCHLORIDE', 'Mardepodect', 'Mardepodect (hydrochloride)', '2070014-78-5']	392.163711	3.5707200000000023	positive	mcebio	pluskal_mce_1D2_G24_id
QNZCBYKSOIHPEH-UHFFFAOYSA-N	QNZCBYKSOIHPEH	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	Apixaban	['Apixaban', '503612-47-3', 'Eliquis', 'BMS-562247-01', 'BMS-562247', 'BMS 562247-01', '1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide', 'apixabanum', '1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide', 'UNII-3Z9Y7UWC1J', '3Z9Y7UWC1J', 'CHEBI:72296', 'Apixaban 13CD3', 'HSDB 8223', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide', 'CHEMBL231779', 'DTXSID80436500', 'Apixaban (BMS 562247-01)', 'MFCD11977295', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide', 'APIXABAN (MART.)', 'APIXABAN [MART.]', '1-(4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXOPIPERIDIN-1-YL)PHENYI)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO(3,4-C)PYRIDINE-3-CARBOXAMIDE', '1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4c)pyridine-3-carboxamide', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide', '1H-Pyrazolo(3,4-c)pyridine-3-carboxamide,4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-', 'Apixaban [USAN]', 'GG2', 'Eliquis (TN)', 'Apixaban (JAN/USAN/INN)', 'Apixaban [USAN:INN:JAN]', 'Apixaban- Bio-X', 'Apixaban(BMS-562247-01)', 'C25H25N5O4', '1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4-c)pyridine-3-carboxamide', 'BMS 562247', 'BMS562247-01', 'APIXABAN [INN]', 'APIXABAN [JAN]', 'APIXABAN [MI]', 'APIXABAN [VANDF]', 'APIXABAN [WHO-DD]', 'APIXABAN [EMA EPAR]', 'MLS006010026', 'SCHEMBL118023', 'ELIQUIS30-Day Starter Pack', 'APIXABAN [ORANGE BOOK]', 'GTPL6390', 'Apixaban,BMS-562247-01', 'BDBM19023', 'AMY1826', 'B01AF02', 'DTXCID60387324', 'EX-A048', '2p16', 'QNZCBYKSOIHPEH-UHFFFAOYSA-N', 'BCPP000396', 'HMS3655O07', 'BCP02451', '503612-47-3, Eliquis,', 'BMS562247', 'NSC784102', 's1593', 'AKOS005146204', 'BCP9000310', 'CCG-229675', 'CS-0401', 'DB06605', 'ME-0152', 'NSC-784102', 'PB10976', 'NCGC00346555-01', 'NCGC00346555-02', 'NCGC00346555-05', 'NCGC00346555-08', '1-(4-Methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid amide', 'AC-26301', 'BM164185', 'HY-50667', 'SMR004676529', 'SY097159', 'FT-0686944', 'NS00014946', 'SW220177-1', 'D03213', 'AB01565766_02', 'AR-270/43507990', 'Q414462', 'J-200194', '4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-', 'Z195110238', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo piperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxamide', '1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide', '1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide?BMS-562247; BMS-562247-01', '1H-PYRAZOLO(3,4-C)PYRIDINE-3-CARBOXAMIDE, 4,5,6,7-TETRAHYDRO-1-( 4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXO-1-PIPERIDINYL)PHENYL)-', '1H-Pyrazolo(3,4-c)pyridine-3-carboxamide, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-', 'Apixaban-[d3]', 'Apixaban - Adooq Bioscience', 'Apixaban', 'Apixaban', '503612-47-3']	459.190654	1.1218300000000003	positive	mcebio	pluskal_mce_1D2_G24_id
REFJWTPEDVJJIY-UHFFFAOYSA-N	REFJWTPEDVJJIY	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	quercetin	"['quercetin', '117-39-5', 'Sophoretin', 'Meletin', 'Quercetine', 'Xanthaurine', 'Quercetol', 'Quertine', 'Quercitin', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one', ""3,3',4',5,7-Pentahydroxyflavone"", 'Cyanidelonon 1522', 'Flavin meletin', ""3,5,7,3',4'-Pentahydroxyflavone"", 'Quertin', 'T-Gelb bzw. grun 1', 'C.I. Natural Yellow 10', 'Quercetin content', 'Kvercetin', 'C.I. 75670', 'C.I. Natural red 1', 'Cyanidenolon 1522', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one', 'CI Natural Yellow 10', 'Corvitin', 'Korvitin', 'Lipoflavon', ""3',4',5,7-Tetrahydroxyflavan-3-ol"", 'C.I. Natural yellow 10 & 13', ""Flavone, 3,3',4',5,7-pentahydroxy-"", 'NSC 9219', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one', 'CCRIS 1639', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-', 'HSDB 3529', 'NCI-C60106', ""3'-hydroxykaempferol"", 'CHEBI:16243', 'NSC9219', '3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on', 'AI3-26018', 'UNII-9IKM0I5T1E', 'C15H10O7', 'NSC-9219', 'EINECS 204-187-1', '9IKM0I5T1E', 'Quercetin (GMP)', ""3',4',5,7-tetrahydroxyflavon-3-ol"", 'BRN 0317313', 'CI 75670', 'DTXSID4021218', ""3,3',4,5,7-Pentahydroxyflavone"", '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one', 'CHEMBL50', 'Ci-75670', 'MFCD00006828', 'NSC-57655', 'LDN-0052529', ""Flavone, 3,4',5,5',7-pentahydroxy-"", 'DTXCID001218', '2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one', '3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one', 'Quercetin (constituent of ginkgo)', '5-18-05-00494 (Beilstein Handbook Reference)', ""3,5,7,3',4'-Pentahydroxyflavon"", 'Kvercetin [Czech]', 'Natural Yellow 10', 'QUERCETIN (IARC)', 'QUERCETIN [IARC]', 'QUERCETIN (USP-RS)', 'QUERCETIN [USP-RS]', 'QUE', 'BRD9794', 'Dikvertin', 'BRD-9794', '2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-BENZOPYRAN-4-ONE', 'CAS-117-39-5', ""3',4',5,7-tetrahydroxyflavonol"", ""3,5,7,3',4'-pentahydroflavone"", 'NSC57655', 'NSC58588', 'SR-01000076098', 'MixCom3_000183', 'Ritacetin', 'Quer', 'Quercetin,', '74893-81-5', '4dfu', '4mra', 'Quercetin2H2O', 'Meletin;Sophoretin', 'Quercetin Phenolic', 'KUC104418N', 'KUC107684N', 'LIM-5662', 'LNS-5662', 'TNP00070', 'TNP00089', 'Quercetin1540', 'CI Natural Red 1', 'KSC-23-76', 'Quercetin_sathishkumar', 'KSC-10-126', 'Quercetin (Sophoretin)', 'Spectrum_000124', 'Tocris-1125', '3cf8', 'QUERCETIN [DSC]', 'QUERCETIN [MI]', 'BiomolKI_000062', 'QUERCETIN [HSDB]', 'QUERCETIN [INCI]', 'Maybridge1_008992', 'Prestwick0_000507', 'Prestwick1_000507', 'Prestwick2_000507', 'Prestwick3_000507', 'Spectrum2_000059', 'Spectrum3_000642', 'Spectrum4_000807', 'Spectrum5_001389', 'Lopac-Q-0125', 'QUERCETIN [VANDF]', 'P0042', 'C.I. natural yellow 13', 'BiomolKI2_000068', 'Enicostemma Littorale Blume', 'UPCMLD-DP081', 'Q 0125', 'QUERCETIN [WHO-DD]', 'NCIOpen2_007628', 'NCIOpen2_007882', 'BIDD:PXR0007', 'Lopac0_000999', 'SCHEMBL19723', 'BSPBio_000433', 'BSPBio_001068', 'BSPBio_002243', 'KBioGR_000408', 'KBioGR_001293', 'KBioSS_000408', 'KBioSS_000584', 'MLS006011766', 'BIDD:ER0315', 'DivK1c_000485', 'SCHEMBL219729', 'SPECTRUM1500672', 'T-GELB BZW, GRUN 1', 'CU-01000012502-3', 'SPBio_000217', 'SPBio_002354', 'BDBM7460', 'BPBio1_000477', 'GTPL5346', 'MEGxp0_000381', 'SGCUT00001', ""3,4',5,7-Pentahydroxyflavone"", 'CI Natural Yellow 10 & 13', 'NIOSH/LK8760000', 'UPCMLD-DP081:001', 'ACon1_000560', 'HMS501I07', 'KBio1_000485', 'KBio2_000408', 'KBio2_000584', 'KBio2_002976', 'KBio2_003152', 'KBio2_005544', 'KBio2_005720', 'KBio3_000775', 'KBio3_000776', 'KBio3_001463', ""3,7,3',4'-Pentahydroxyflavone"", 'NINDS_000485', ""3',5,7-Tetrahydroxyflavan-3-ol"", 'Bio1_000369', 'Bio1_000858', 'Bio1_001347', 'Bio2_000374', 'Bio2_000854', 'HMS1362F09', 'HMS1792F09', 'HMS1923O19', 'HMS1990F09', 'HMS3263G19', 'HMS3267M12', 'HMS3414J21', 'HMS3649D04', 'HMS3656C15', 'HMS3678J19', 'to_000078', ""3,4',5,5',7-pentahydroxyflavone"", 'Tox21_202308', 'Tox21_300285', 'Tox21_500999', 'BBL005513', 'CCG-40054', ""Flavone,3',4',5,7-pentahydroxy-"", 'HB0542', 'HY-18085G', 'LMPK12110004', 'NSC 57655', 'NSC324608', 'NSC756660', 's2391', 'STK365650', 'Quercetin, >=95% (HPLC), solid', ""3,4',5,5',7-pentahydroxy-Flavone"", 'AKOS000511724', 'Quercetin 1000 microg/mL in Acetone', 'CS-3981', 'DB04216', 'DS-3416', 'LP00999', 'NSC-756660', 'SDCCGSBI-0050972.P003', 'IDI1_000485', 'IDI1_002129', 'LDN 0052529', 'SMP1_000252', 'NCGC00015870-01', 'NCGC00015870-02', 'NCGC00015870-03', 'NCGC00015870-04', 'NCGC00015870-05', 'NCGC00015870-06', 'NCGC00015870-07', 'NCGC00015870-08', 'NCGC00015870-09', 'NCGC00015870-10', 'NCGC00015870-11', 'NCGC00015870-12', 'NCGC00015870-13', 'NCGC00015870-14', 'NCGC00015870-15', 'NCGC00015870-16', 'NCGC00015870-17', 'NCGC00015870-18', 'NCGC00015870-19', 'NCGC00015870-21', 'NCGC00015870-22', 'NCGC00015870-23', 'NCGC00015870-24', 'NCGC00015870-25', 'NCGC00015870-28', 'NCGC00015870-36', 'NCGC00015870-48', 'NCGC00015870-50', 'NCGC00025016-01', 'NCGC00025016-02', 'NCGC00025016-03', 'NCGC00025016-04', 'NCGC00025016-05', 'NCGC00025016-06', 'NCGC00025016-07', 'NCGC00025016-08', 'NCGC00168962-01', 'NCGC00168962-02', 'NCGC00168962-03', 'NCGC00168962-04', 'NCGC00254218-01', 'NCGC00259857-01', 'NCGC00261684-01', 'Quercetin 100 microg/mL in Acetonitrile', 'AC-19596', 'AC-29756', 'HY-18085', 'NCI60_042036', 'SMR000112559', 'SY057722', ""(+)-3,3',4',5,7-Pentahydroxyflavone"", 'Quercetin, Sophoretin, Meletin, Quercetine', 'CS-0638666', 'EU-0100999', 'LK87600000', 'NS00001142', 'Q0025', 'SW148203-4', ""Quercetin; 3,3',4',5,7-Pentahydroxyflavone"", 'C00389', 'EN300-199773', 'K00029', 'S00057', 'QUERCETIN (CONSTITUENT OF GINKGO) [DSC]', 'WLN: T66 BO EVJ CR CQ DQ & DQ GQ IQ', '2-(3,4-Dihydroxyphenyl)-4H-1-benzopyran-4-one', ""Flavone, 3,3',4',5,7-pentahydroxy-, (+)-"", 'Q409478', 'Q-200333', 'SR-01000076098-1', 'SR-01000076098-3', 'SR-01000076098-7', 'SR-01000076098-8', 'BRD-K97399794-001-02-1', 'BRD-K97399794-001-07-0', 'BRD-K97399794-001-09-6', 'BRD-K97399794-001-11-2', 'BRD-K97399794-335-03-1', 'SR-01000076098-11', 'Z57176222', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate', '49643640-FD4C-4B93-BD28-0D7C2021CC52', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #', '(+)-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-', '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-,zirconium(2+)salt(1:1)', '7255-55-2', 'Quercetin-[d3]', 'Quercetin - Sophoretin', 'FT-0603318', 'FT-0655108', '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, zirconium(2+) salt (1:1)', '6151-25-3', 'Quercetin (dihydrate)', 'Quercetin dihydrate', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one dihydrate', 'MFCD00149487', 'Quercetine dihydrate', ""3,3',4',5,7-Pentahydroxyflavone dihydrate"", 'DTXSID9021219', 'Quercetin dihydrate (Sophoretin)', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrate', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one dihydrate', '53B03V78A6', 'NCGC00017056-01', 'CAS-6151-25-3', 'DTXCID401219', 'Quercetindihydrate', 'CCRIS 3304', 'UNII-53B03V78A6', 'Quercetin,(S)', 'C15H10O7.2H2O', ""Flavone, 3,3',4',5,7-pentahydroxy-, dihydrate"", 'Prestwick_541', 'SCHEMBL22103', 'BMK1-G2', 'CHEMBL1520590', 'Quercetin dihydrate - Sophoretin', 'QUERCETIN DIHYDRATE [MI]', 'HMS1569F15', 'HMS2096F15', 'HMS3403F09', 'HMS3656A09', 'HMS3884N13', 'BCP07318', 'HY-N0146', 'Tox21_110761', 'Tox21_201150', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-onedihydrate', 'HB0543', 'QUERCETIN DIHYDRATE [WHO-DD]', 's2347', '2-(3,4-dihydroxyphenyl)-3,5,7-', 'AKOS004910448', 'Tox21_110761_1', 'trihydroxy-4H-chromen-4-one dihydrate', 'CCG-208320', 'NCGC00015870-27', 'NCGC00258702-01', 'AS-13663', 'SY061661', 'CS-0007880', 'FT-0601606', 'SW148203-5', 'A833274', 'Q27261093', 'F0001-1629', 'B0005-465575', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one Dihydrate (Quercetin Dihydrate)', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one dihydrate; 3,3&prime;,4&prime;,5,7-Pentahydroxyflavone dihydrate', 'quercetin', 'Quercetin (dihydrate)', '6151-25-3']"	302.042653	-0.2326	negative	mcebio	pluskal_mce_1D2_H1_id
MXXWOMGUGJBKIW-YPCIICBESA-N	MXXWOMGUGJBKIW	O=C(C=CC=Cc1cc2c(cc1)OCO2)N1CCCCC1	O=C(/C=C/C=C/c1cc2c(cc1)OCO2)N1CCCCC1	piperine	['piperine', '94-62-2', '1-Piperoylpiperidine', 'Piperin', 'Bioperine', '7780-20-3', 'Piperoylpiperidine', 'FEMA No. 2909', '(E,E)-1-piperoylpiperidine', 'Piperidine, 1-piperoyl-, (E,E)-', '(2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one', 'CCRIS 5572', 'N-[(E,E)-Piperoyl]piperidine', '1-Piperoylpiperidine, (E,E)-', 'AI 3-01439', 'EINECS 202-348-0', 'UNII-U71XL721QK', 'NSC 21727', 'NSC-21727', 'Piperine [USP]', 'N-(E,E)-piperoyl-piperidine', '(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one', 'U71XL721QK', '1-Piperoyl-piperidine', 'DTXSID3021805', 'CHEBI:28821', 'piperidine, 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-', '1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine', '(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one', '1,3-Benzodioxol-5-yl-1-oxo-2,4-pentadienyl-piperine', 'CHEMBL43185', 'Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (E,E)-', 'DTXCID701805', '1-(5-(1,3-Benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine, (E,E)-', 'NSC21727', 'Piperine (USP)', 'MFCD00005839', 'Piperidine, 1-(5-(3,4-methylenedioxyphenyl)-1-oxo-2,4-pentadienyl)-', 'PIPERINE (USP-RS)', 'PIPERINE [USP-RS]', '1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine', 'Piperidine, 1-((2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-', 'Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-, (E,E)-', 'N-((E,E)-Piperoyl)piperidine', '1-[(2E,4E)-5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoyl]piperidine', '(E,E)-1-(5-(1,3-BENZODIOXOL-5-YL)-2,4-PENTADIENOYL)PIPERIDINE', '5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one', 'SMR000112278', 'Piperine (aliphatic)', 'SR-01000638580', 'Piperidine, 1-piperoyl-', 'Bioperine;1-Piperoylpiperidine', '1-((2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoyl)piperidine', '1-((2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl)piperidine', '1-((2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine', 'CAS-94-62-2', 'Piperine,(S)', '1-Piperylpiperidine', 'Prestwick_398', 'Piperine1537', 'NSC 242267', 'Piperine, >=97%', 'ST079380', 'starbld0008505', 'Piperidine, (E,E)-', 'PIPERINE [FHFI]', 'PIPERINE [INCI]', 'AI3-01439', 'PIPERINE [MI]', 'Prestwick2_000474', 'Prestwick3_000474', 'Spectrum5_001507', 'PIPERINE [WHO-DD]', 'Piperine, >=97%, FG', 'SCHEMBL94058', 'SCHEMBL94059', 'BSPBio_000608', 'BSPBio_002515', 'Piperine, analytical standard', 'MLS002153830', 'MLS002473213', 'BIDD:ER0675', 'SPECTRUM1500873', 'BPBio1_000670', 'GTPL2489', 'N-EE-PIPEROYL-PIPERIDINE', 'Piperine (1-Piperoylpiperidine)', 'CHEBI:93043', 'FEMA 2909', 'HMS502P16', '2,4-Pentadien-1-one, 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E)-', 'HMS1569O10', 'HMS1921M12', 'HMS2092M22', 'HMS2096O10', 'HMS2270M18', 'Pharmakon1600-01500873', '1-trans,trans-piperinoyl-piperidine', 'AMY40672', 'BCP18901', 'HY-N0144', 'Tox21_201990', 'Tox21_302746', '((1-5-(1,3)-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine', '(1-(5-(1,3)-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine', '1-(5-(3,4-Methylenedioxyphenyl)-1-oxo-2,4-pentadienyl)piperidine', '1-PIPEROYL-(E,E)-PIPERIDINE', 'BDBM50148573', 'CCG-39991', 'NSC757803', 's2344', '(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one', 'AKOS003369047', 'AKOS040750229', 'CS-6155', 'DB12582', 'NSC-757803', 'SDCCGMLS-0066693.P001', 'IDI1_000954', '(piperidin-1-yl)penta-2,4-dien-1-one', 'NCGC00094872-01', 'NCGC00094872-02', 'NCGC00094872-03', 'NCGC00094872-04', 'NCGC00094872-05', 'NCGC00094872-06', 'NCGC00094872-09', 'NCGC00256392-01', 'NCGC00259539-01', 'AC-11746', 'AS-17442', 'LS-14576', 'SBI-0051621.P002', 'CS-0368434', 'NS00009248', 'P0460', 'SW196642-2', 'EN300-20100', 'PIPERINE (CONSTITUENT OF BLACK PEPPER)', 'C03882', 'P-6920', 'AB00052185_08', 'EN300-7392817', 'AG-205/01792022', 'Q414501', '(2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)-1-', 'SR-01000638580-1', 'SR-01000638580-2', 'SR-01000638580-5', 'SR-01000638580-6', 'BRD-K59522102-001-08-8', 'PIPERINE (CONSTITUENT OF BLACK PEPPER) [DSC]', 'Q27164772', '1,3-Benzodioxol-5-yl-1-oxo-2,4-pentadienyl-piperidine', 'Piperine, European Pharmacopoeia (EP) Reference Standard', 'Z104476830', '1-[5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoyl]piperidine', '(E,E)-5-(3,4-Methylenedioxyphenyl)-2,4-pentadienoylpiperidide', 'Piperine, United States Pharmacopeia (USP) Reference Standard', '5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone', '5-(1,3-dioxaindan-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one', 'Piperidine,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-, (E,E)-', '(E,E) 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine', '1-[(2E,4E)-5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoyl]piperidine #', '(2E,4E)-5-(1,3-dioxaindan-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one', '147030-08-8', 'InChI=1/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3', '(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one', 'BBL027541', 'STL377909', '4-(1,3-Benzodioxole-5-yl)-1,3-butenylpiperidino ketone', 'Bioperine; 1-Piperoylpiperidine', 'piperine', 'Piperine', '94-62-2']	285.136493	2.01767	positive	mcebio	pluskal_mce_1D2_H1_id
LLJYFDRQFPQGNY-NTCAYCPXSA-N	LLJYFDRQFPQGNY	O=C(O)C=C(CCc1ccc(Cl)cc1)c1ccccc1	O=C(O)/C=C(\CCc1ccc(Cl)cc1)c1ccccc1	1180676-33-8	['1180676-33-8', '(E)-5-(4-Chlorophenyl)-3-phenylpent-2-enoic acid', 'PS-47', 'PS47', 'PS 47', '(E)-5-(4-Chloro-phenyl)-3-phenyl-pent-2-enoic acid', '2-Pentenoic acid, 5-(4-chlorophenyl)-3-phenyl-, (2E)-', '(2E)-5-(4-CHLOROPHENYL)-3-PHENYLPENT-2-ENOIC ACID', 'SCHEMBL657790', 'CHEMBL538138', 'LLJYFDRQFPQGNY-NTCAYCPXSA-N', 'BCP13200', 'EX-A5650', 'AKOS027430919', 'BP-20345', 'HY-13851', 'MS-24097', 'CS-0007978', 'E98925', '(E)-5-(4-Chlorophenyl)-3-phenylpent-2-enoicacid', '2-Pentenoic acid,5-(4-chlorophenyl)-3-phenyl-,(2E)-', '1180676-33-8', 'PS47', '1180676-33-8']	286.076057	4.331380000000003	negative	mcebio	pluskal_mce_1D2_H1_id
WZPBZJONDBGPKJ-VEHQQRBSSA-N	WZPBZJONDBGPKJ	CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	aztreonam	['aztreonam', 'Azactam', 'Primbactam', '78110-38-0', 'Azthreonam', 'Aztreon', 'Nebactam', 'Azonam', 'Cayston', 'Dynabiotic', 'SQ 26776', 'SQ-26776', 'rel-Aztreonam', '149496-40-2', 'NSC646279', 'Aztreonamum', 'NSC-646279', 'MFCD00072145', 'CHEMBL158', 'NSC-758913', 'G2B4VE5GH8', 'DTXSID0022640', 'Squibb 26,776', 'UNII-G2B4VE5GH8', 'Antibiotic squibb 26,776', 'Aztreonam E-Isomer', '2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid', 'CHEBI:161680', 'AZACTAM IN PLASTIC CONTAINER', 'EINECS 278-839-9', 'Aztreonamum (Latin)', 'AZTREONAM (MART.)', 'AZTREONAM [MART.]', 'AZTREONAM (USP-RS)', 'AZTREONAM [USP-RS]', 'NSC 646279', 'BRN 3577211', '2-[[(Z)-[1-(2-Amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]-2-methylpropionic Acid', 'AZTREONAM (USP MONOGRAPH)', 'AZTREONAM [USP MONOGRAPH]', 'Az threonam', 'Az-threonam', '(Z)-2-((((2-Amino-4-thiazolyl)(((2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid', 'Aztreonam (USAN:USP:INN:BAN:JAN)', 'Squibb 26776', 'SR-01000841814', 'Propanoic acid, 2-(((1-(2-amino-4-thiazolyl)-2-((2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino)-2-oxoethylidene)amino)oxy)-2-methyl-, (2S-(2alpha,3beta(Z)))-', 'DTXCID602640', 'Azetreonam', 'SQ26776', '(z)-2-[[[(2-amino-4-thiazolyl)[[(2s,3s)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]carbamoyl]methylene]amino]oxy]-2-methylpropionic acid', 'Prestwick_914', 'AZTREONAM [INN]', 'AZTREONAM [JAN]', 'AZTREONAM [MI]', 'AZTREONAM [USAN]', '(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid', '2-((((1Z)-1-(2-amino-1,3-thiazol-4-yl) -2- (((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino) -2- oxoethylidene)amino)oxy)-2-methylpropanoic acid', 'Prestwick2_000185', 'Prestwick3_000185', 'AZTREONAM [VANDF]', 'AZTREONAM [WHO-DD]', 'BSPBio_000109', '[2S-[2alpha,3beta(Z)]]-2-[[[1-(2-Amino-4-thiazolyl)-2-[(2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino]-2-oxoethylidene]amino]oxy]-2-methylpropanoic acid', '80951-91-3', 'MLS003915628', 'MLS006011974', 'Aztreonam, analytical standard', 'BIDD:GT0765', 'BPBio1_000121', 'AZTREONAM [ORANGE BOOK]', 'J01DF01', 'BCPP000356', 'HMS1568F11', 'HMS2090K09', 'HMS2095F11', 'HMS3712F11', '2-((((Z)-1-(2-aminothiazol-4-yl)-2-(((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino)-2-oxoethylidene)amino)oxy)-2-methylpropanoic acid', 'HY-B0129', 'BDBM50240480', 'AKOS015840157', 'AKOS015961777', 'AC-4330', 'BCP9000372', 'CCG-220185', 'CS-1902', 'NCGC00179656-01', '2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid', '2-[(Z)-[1-(2-aminothiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid', 'AS-13760', 'Propanoic acid, 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]-2-methyl-', 'SMR002204030', 'SMR004703537', 'SO 26776', 'S1505', 'EN300-22411481', 'SR-01000841814-2', 'SR-01000841814-3', 'BRD-K62607865-001-03-0', 'Q27262730', 'Aztreonam, United States Pharmacopeia (USP) Reference Standard', 'Aztreonam, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3S)-3-((2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-((2-carboxypropan-2-yloxy)imino)acetamido)-2-methyl-4-oxoazetidine-1-sulfonate', '(2S,3S)-3-({(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]ethanoyl}amino)-2-methyl-4-oxoazetidine-1-sulfonate', '(2S,3S)-3-({(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]ethanoyl}amino)-2-methyl-4-oxoazetidine-1-sulfonate(aztreonam)', '(Z)-2-[[[(2-Amino-4-thiazolyl)[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3- azetidinyl]carbamoyl]methylene]amino]oxy]-2-methylpropionic acid', '2-((((E)-1-(2-aminothiazol-4-yl)-2-(((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino)-2-oxoethylidene)amino)oxy)-2-methylpropanoic acid', '2-((Z)-(2-Aminothiazol-4-yl)-((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-ylcarbamoyl)methyleneaminooxy)-2-methyl-1-propanoic acid', '2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid', '2-[1-(2-Amino-thiazol-4-yl)-1-((2S,3S)-2-methyl-4-oxo-1-sulfo-azetidin-3-ylcarbamoyl)-meth-(Z)-ylideneaminooxy]-2-methyl-propionic acid', '2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid', '2-Aminothiazol-4-yl)-2-((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-ylamino)-2-oxoethylideneaminooxy)-2-methylpropanoic acid', 'PROPANOIC ACID, 2-(((1-(2-AMINO-4-THIAZOLYL)-2-((2-METHYL-4-OXO-1-SULFO-3-AZETIDINYL)AMINO)-2-OXOETHYLIDENE)AMINO)OXY)-2-METHYL-, (2S-(2.ALPHA.,3.BETA.(Z)))-', 'E-Aztreonam', 'SQ-26,776', 'aztreonam', 'Aztreonam', '78110-38-0']	435.051855	-1.6078199999999976	both	mcebio	pluskal_mce_1D2_H1_id
WCGUUGGRBIKTOS-GPOJBZKASA-N	WCGUUGGRBIKTOS	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	Ursolic acid	['Ursolic acid', '77-52-1', 'Prunol', 'Malol', 'Urson', '3beta-Hydroxyurs-12-en-28-oic acid', 'Micromerol', '(3beta)-3-Hydroxyurs-12-en-28-oic acid', '(+)-Ursolic acid', 'NSC-4060', '3beta-Hydroxy-12-ursen-28-ic acid', 'CCRIS 7123', 'CHEBI:9908', 'NSC 167406', 'ursolic-acid', 'NSC 4060', 'EINECS 201-034-0', 'NSC-167406', 'UNII-P3M2575F3F', 'AI3-03109', 'HSDB 7685', 'P3M2575F3F', 'CHEMBL169', 'Urs-12-en-28-oic acid, 3beta-hydroxy-', '.beta.-Ursolic acid', 'Bungeolic acid', 'URSOLIC ACID (USP-RS)', 'URSOLIC ACID [USP-RS]', 'NSC4060', 'Prunol;Urson;Malol', 'MFCD00009621', 'SMR000445681', 'SR-01000779684', 'Urs-12-en-28-oic acid, 3-hydroxy-, (3.beta.)-', 'TNP00103', '(3 beta)-3-hydroxyurs-12-en-28-oic acid', '6Q5', 'Urs-12-en-28-oic acid, 3-hydroxy-, (3beta)-', '3beta-hydroxy-Urs-12-en-28-oic acid', '3B-HYDROXYURS-12-EN-28-OIC ACID', 'Prestwick3_000089', 'Ursolic acid, >=90%', 'URSOLIC ACID [MI]', 'URSOLIC ACID [HSDB]', 'URSOLIC ACID [INCI]', 'SCHEMBL70205', 'BSPBio_000018', '(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid', 'MLS000728569', 'MLS002154196', 'MLS002207073', 'URSOLIC ACID [WHO-DD]', 'BPBio1_000020', 'N-Ethylhydroxylaminehydrochloride', 'DTXSID70883221', 'Ursolic acid, analytical standard', 'WCGUUGGRBIKTOS-GPOJBZKASA-N', '3beta-Hydroxyurs-12-en-28-oate', 'HMS2095A20', 'HMS2231P19', '(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', '3beta-hydroxy-Urs-12-en-28-oate', 'HY-N0140', 'BDBM50148911', '3beta-Hydroxy-12-ursen-28-oic Acid', 'AKOS005228010', 'AKOS016023773', '3.beta.-hydroxy-Urs-12-en-28-oate', 'CCG-208282', 'CS-3799', 'DB15588', 'LMPR0106180007', '(3beta)-3-Hydroxyurs-12-en-28-oate', 'NCGC00017223-06', '(3beta)-3-hydroxy-Urs-12-en-28-oate', 'AS-35119', '3.beta.-hydroxy-Urs-12-en-28-oic acid', '(3beta)-3-hydroxy-Urs-12-en-28-oic acid', 'AB00513802', 'NS00006443', 'U0065', 'C08988', 'A839123', 'Q416260', 'Q-201916', 'SR-01000779684-4', 'SR-01000779684-5', '(3.BETA.)-3-HYDROXYURS-12-EN-28-OIC ACID', 'BRD-K68185022-001-02-3', 'BRD-K68185022-001-14-8', 'URSOLIC ACID (CONSTITUENT OF HOLY BASIL LEAF)', 'Ursolic acid, primary pharmaceutical reference standard', 'AF479D19-631E-48F1-8ABA-FB2A806046FA', 'URSOLIC ACID (CONSTITUENT OF HOLY BASIL LEAF) [DSC]', '(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid', 'Ursolic acid, European Pharmacopoeia (EP) Reference Standard', 'Ursolic acid, United States Pharmacopeia (USP) Reference Standard', '(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylicacid', 'Prunol; Urson; Malol', 'Ursolic acid', 'Ursolic acid', '77-52-1']	456.360345	7.089500000000009	missing	mcebio	pluskal_mce_1D2_H1_id
LPUCBGGXXIUBAZ-UHFFFAOYSA-N	LPUCBGGXXIUBAZ	O=C(NC1CCN(CC(F)(F)F)CC1)c1cnc(-c2cc(F)ccc2)cc1	O=C(NC1CCN(CC(F)(F)F)CC1)c1cnc(-c2cc(F)ccc2)cc1	1033836-12-2	['1033836-12-2', 'HPGDS inhibitor 1', 'HPGDS-inhibitor-1', '6-(3-fluorophenyl)-N-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)nicotinamide', '6-(3-Fluorophenyl)-N-[1-(2,2,2-Trifluoroethyl)piperidin-4-Yl]pyridine-3-Carboxamide', 'MDK36122', '3-Pyridinecarboxamide, 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)-4-piperidinyl]-', 'CHEMBL1233897', '6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)-4-piperidinyl]-3-pyridinecarboxamide', 'C19H19F4N3O', '6-(3-fluorophenyl)-n-(1-(2,2,2-trifluoroethyl)-4-piperidinyl)-3-pyridinecarboxamide', 'HPGDS Inhibitor I', 'HPGDS-inhibitor-1?', 'SCHEMBL2070457', 'EX-A349', 'HMS3740M17', 'BCP27743', 'BDBM50084154', 'MFCD18206776', 'AKOS022180471', 'CS-1801', 'NCGC00371128-04', 'AC-31491', 'AS-16960', 'HY-10439', 'KXO', 'DB-350134', 'Q27462158', '6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)-4-piperidyl]pyridine-3-carboxamide', '1033836-12-2', 'HPGDS inhibitor 1', '1033836-12-2']	381.146425	3.2094700000000014	negative	mcebio	pluskal_mce_1D2_H1_id
KMOUJOKENFFTPU-QNDFHXLGSA-N	KMOUJOKENFFTPU	O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12	O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	578-74-5	"['578-74-5', 'Apigetrin', 'COSMOSIIN', 'Apigenin 7-glucoside', 'Cosmosiine', 'Cosmosioside', 'APIGENIN-7-GLUCOSIDE', 'Apigenin 7-O-beta-D-glucoside', 'Cosmetin', 'Cosemetin', 'Cosmoside', 'Apigenin 7-O-glucoside', 'Apigenin-7-O-glucoside', 'UNII-7OF2S66PCH', 'Apigenin 7-O-beta-D-glucopyranoside', '7OF2S66PCH', 'apigenin 7-O-beta-glucoside', 'NSC-407303', '7-O-(beta-D-Glucosyl)apigenin', 'CHEBI:16778', 'Apigenin, 7-beta-D-glucopyranoside', 'EINECS 209-430-5', ""7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone"", 'NSC 407303', '7-O-beta-D-glucosyl-apigenin', '5-Hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', ""4',5,7-TRIHYDROXYFLAVONE 7-GLUCOSIDE"", '5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside', 'Apigenin 7-beta-D-glucoside', 'APIGENIN-7-GLUCOSIDE (USP-RS)', 'APIGENIN-7-GLUCOSIDE [USP-RS]', '4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-', 'Apigenin 7-O-.beta.-D-glucoside', 'Cosmociin', '7-O-(.beta.-D-Glucosyl)apigenin', 'MFCD00016787', 'Apigenin 7-O-.beta.-D-glucopyranoside', 'Apigenin-7-O-|A-D-glucopyranoside', 'Spectrum_000176', 'SpecPlus_000927', 'APIGETRIN [MI]', 'Spectrum2_001752', 'Spectrum3_001249', 'Spectrum4_001741', 'Spectrum5_000562', '4-ethynyl-1,1-biphenyl', '7-O-beta-D-Glucosylapigenin', 'BSPBio_002758', 'KBioGR_002182', 'KBioSS_000656', 'SPECTRUM211950', 'DivK1c_007023', 'SCHEMBL146404', 'SPBio_001884', 'Apigenin-7-O-|A-D-glucoside', 'Apigenin 7-beta-glucopyranoside', 'CHEMBL487017', 'MEGxp0_001431', 'KBio1_001967', 'KBio2_000656', 'KBio2_003224', 'KBio2_005792', 'KBio3_002258', '4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-', 'APIGENIN 7-O-?-GLUCOSIDE', 'Apigenin 7-O-beta-glucopyranoside', 'KMOUJOKENFFTPU-QNDFHXLGSA-N', '7-O-beta-D-Glucopyranosylapigenin', 'DTXSID401028774', 'HMS1923E03', 'Apigetrin(Apigenin-7-O-glucoside)', 'HY-N0578', 'BDBM50378582', 'CCG-38803', 's9125', 'AKOS025117305', 'Apigenin-7-O-.beta.-D-glucopyranoside', 'CS-5931', '4H-1-Benzopyran-4-one, 7-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-', 'NCGC00178486-01', '5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', 'Apigenin 7-glucoside, analytical standard', 'AS-75174', 'NS00079827', ""4',5,7-Trihydroxyflavone 7-beta-D-glucoside"", 'C04608', 'A831652', 'Q2858304', 'BRD-K13642330-001-01-8', 'APIGENIN 7-O-GLUCOSIDE (CONSTITUENT OF CHAMOMILE)', 'Apigenin 7-glucoside, primary pharmaceutical reference standard', 'APIGENIN 7-O-GLUCOSIDE (CONSTITUENT OF CHAMOMILE) [DSC]', 'Apigenin 7-glucoside, EuropePharmacopoeia (EP) Reference Standard', 'Apigenin-7-O-glucoside 1000 microg/mL in Acetone:Dimethyl sulfoxide', 'Apigenin 7-glucoside, United States Pharmacopeia (USP) Reference Standard', '7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', '4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, Apigenin 7-O-glucoside', '5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one;Apigenin 7-Glucoside', '5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one', 'Thalictiin', 'apigenin 7-O--D-glucoside', 'Apigenin-7-O-b-D-glucopyranoside', 'APIGENIN-7-O-| cent-D-GLUCOSIDE', 'Apigenin-7-O-β-D-glucopyranoside; Cosmosiin; Apigetrin', '578-74-5', 'Apigenin 7-glucoside', '578-74-5']"	432.105647	-1.2458800000000003	both	mcebio	pluskal_mce_1D2_H1_id
OUSFTKFNBAZUKL-UHFFFAOYSA-N	OUSFTKFNBAZUKL	CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1	CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1	SNS-032	['SNS-032', '345627-80-7', 'BMS-387032', 'SNS 032', 'N-(5-(((5-(tert-Butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)piperidine-4-carboxamide', 'BMS 387032', 'N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide', 'SNS032', 'N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide', 'SNS-032 (BMS-387032)', 'BMS387032', 'N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide', 'SNS-032 (hydrochloride)', 'N-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-yl)piperidine-4-carboxamide', 'N-[5-[[[5-(1,1-Dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-4-piperidinecarboxamide', 'CHEMBL296468', '345627-80-7 (free base)', '4-Piperidinecarboxamide, N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-', '9979I93686', 'BMS-387072', 'OUSFTKFNBAZUKL-UHFFFAOYSA-N', 'UNII-9979I93686', 'Kinome_3820', 'MLS006011029', 'SCHEMBL187401', 'BDBM5931', 'GTPL5670', 'SNS 032 [WHO-DD]', 'CHEBI:91399', 'cid_3025986', 'AMY2872', 'DTXSID50188100', 'EX-A054', 'BCPP000066', 'HMS3295G09', 'HMS3654G10', 'BCP01951', 'MFCD09833875', 'NSC767048', 'NSC799362', 's1145', 'AKOS015898717', 'CCG-264835', 'DB05969', 'NSC-767048', 'NSC-799362', 'SB16651', 'N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-peridinecarboxamide', 'compound 21 [PMID: 15027863]', 'NCGC00263167-01', 'NCGC00263167-02', '?BMS-387032?', 'AC-26846', 'AS-35116', 'HY-10008', 'SMR004702824', 'SNS-032(BMS-387032)', 'A6078', 'FT-0674612', 'NS00069289', 'SW219478-1', 'A20554', 'EN300-7398299', 'J-019645', 'J-523350', 'BRD-K43389698-001-01-6', 'Q27075347', 'Z2037281190', 'N-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-yl)piperidine-4-carboxamide;SNS-032', '56H', 'N-(5-(((5-(1,1-DIMETHYLETHYL)-2-OXAZOLYL)METHYL)THIO)-2-THIAZOLYL)-4-PERIDINECARBOXAM', 'n-[5-[[[5-(1,1-dimethylethyl)-2-oxazolyl]methyl]-thio]-2-thiazolyl]-4-piperidinecarboxamide', 'n-(5-((5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl)-1,3-thiazol-2-yl)piperidine-4-carboxamide', 'ACT06674', 'SNS-032 - BMS-387032', 'SNS-032', 'SNS-032', '345627-80-7']	380.134068	3.060960000000001	both	mcebio	pluskal_mce_1D2_H1_id
RHXHGRAEPCAFML-UHFFFAOYSA-N	RHXHGRAEPCAFML	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	Ribociclib	['Ribociclib', '1211441-98-3', 'LEE011', 'LEE-011', 'Ribociclib (LEE011)', 'LEE 011', '7-cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'Kisqali', 'LEE011A', 'UNII-TK8ERE8P56', 'TK8ERE8P56', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'LEE-011A', 'example 74 (US8962630)', 'example 74 [US8962630]', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo [2,3-d]pyrimidine-6-carboxylic acid dimethylamide', '7-Cyclopentyl-N,N-dimethyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7-Cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7H-PYRROLO(2,3-D)PYRIMIDINE-6-CARBOXAMIDE, 7-CYCLOPENTYL-N,N-DIMETHYL-2-((5-(1-PIPERAZINYL)-2-PYRIDINYL)AMINO)-', 'Ribociclib [INN]', 'Ribociclib, LEE011', 'Ribociclib [USAN:INN]', 'ribociclibum', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo(2,3-d)pyrimidine-6-carboxamide', 'RIBOCICLIB [MI]', 'Ribociclib (USAN/INN)', 'RIBOCICLIB [USAN]', 'NVP-LEE011', 'RIBOCICLIB [WHO-DD]', 'SCHEMBL302310', 'GTPL7383', 'CHEMBL3545110', 'EX-A304', 'L01XE42', 'RHXHGRAEPCAFML-UHFFFAOYSA-N', 'BDBM148264', 'DTXSID201021027', 'HMS3653N03', 'HMS3673I19', 'HMS3748M05', 'AMY16792', 'BCP08804', 'MFCD27976795', 'NSC778909', 'NSC794613', 'NSC800867', 's7440', 'AKOS025404915', 'AKOS032949987', 'CCG-269070', 'CS-1750', 'DB11730', 'NSC-778909', 'NSC-794613', 'NSC-800867', 'SB18480', 'NCGC00386317-10', 'NCGC00386317-11', '7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'AC-30029', 'AS-10159', 'HY-15777', 'LEE-011; LEE 011;LEE011', 'NS00072964', 'SW220101-1', 'D10883', 'EN300-7409093', 'US8962630, 74', 'A858033', 'J-690066', 'Q27088552', '6-(1H-Indazol-6-yl)-N-[4-(4-morpholinyl)phenyl]-Imidazo[1,2-a]pyrazin-8-amine', '6ZZ', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide', 'Ribociclib-[d6]', 'DA-35904', 'FT-0700117', '1211443-80-9', 'Ribociclib hydrochloride', 'LEE011 hydrochloride', 'Ribociclib HCl', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide hydrochloride', 'LEE011 (hydrochloride)', '63YF7YKW7E', '7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide;hydrochloride', '7H-Pyrrolo(2,3-d)pyrimidine-6-carboxamide, 7-cyclopentyl-N,N-dimethyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-, hydrochloride (1:1)', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide hydrochloride', 'LEE 011 hydrochloride', 'UNII-63YF7YKW7E', 'SCHEMBL1998188', 'BCP12791', 'EX-A1585', 'HY-15777A', 's5187', 'AKOS030632787', 'SB18481', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide hydrochloride', 'BS-14527', 'LEE-011 HCl salt, Ribociclib HCl salt', 'DB-093274', 'C71746', 'Q27263664', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide hydro chloride', 'Ribociclib', 'Ribociclib hydrochloride', '1211443-80-9']	434.254258	1.1714400000000007	positive	mcebio	pluskal_mce_1D2_H1_id
ISCHOARKJADAKJ-UHFFFAOYSA-N	ISCHOARKJADAKJ	CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1	CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1	Pamicogrel	['Pamicogrel', '101001-34-7', 'Pamicogrel [INN]', 'KBT-3022', 'KB 3022', 'KB-3022', 'Ethyl 2-(2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)-1H-pyrrol-1-yl)acetate', '398FD8EDAL', 'DTXSID4048804', '1H-Pyrrole-1-acetic acid, 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-, ethyl ester', 'NCGC00182996-01', 'Ethyl 2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)-pyrrole-1-acetate', 'Ethyl 2-(4,5-bis(p-methoxyphenyl)-2-thiazolyl)pyrrole-1-acetate', 'KB3022', '1H-Pyrrole-1-acetic acid, 2-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-, ethyl ester;1H-Pyrrole-1-acetic acid, 2-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-, ethyl ester', 'UNII-398FD8EDAL', 'Paminate', 'Ethyl 2-[4,5-bis(4-methoxyphenyl)thiazol-2-yl]-pyrrole-1-acetate', 'ethyl 2-[2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetate', 'PAMICOGREL [MI]', 'Pamicogrel (JAN/INN)', 'PAMICOGREL [JAN]', 'Ethyl 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-1H-pyrrole-1-acetate', 'SCHEMBL344845', 'CHEMBL2104947', 'DTXCID1028730', 'KBT3022', 'KBT3022KBT3022', 'ISCHOARKJADAKJ-UHFFFAOYSA-N', 'Tox21_113281', 'ethyl 2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)pyrrol-1-ylacetate', 'HY-U00175', 'MFCD00866172', 'TO-192', 'AKOS040741907', 'CS-7238', 'BS-45215', 'CAS-101001-34-7', 'NS00122341', 'D01090', 'D81142', 'Q17112381', 'Z2242164733', '1H-Pyrrole-1-aceticacid,2-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-,ethyl ester', 'Pamicogrel', 'Pamicogrel', '101001-34-7']	448.145678	3.461020000000002	positive	mcebio	pluskal_mce_1D2_H1_id
SEBMTIQKRHYNIT-UHFFFAOYSA-N	SEBMTIQKRHYNIT	CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1	CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1	AZATADINE	['AZATADINE', '3964-81-6', 'Azatadina', 'Azatadinum', 'Azatadinum [INN-Latin]', 'Azatadina [INN-Spanish]', 'AzatadineMaleate', 'Azatadine (INN)', '11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine', 'CHEMBL946', 'Trinalin', '94Z39NID6C', 'CHEBI:2946', 'Azatidine', 'DTXSID6022636', 'NCGC00182705-01', 'AZATADINE [INN]', 'Azatadine [INN:BAN]', '11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene', 'DTXCID702636', 'CAS-3964-81-6', 'UNII-94Z39NID6C', '5H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDINE, 6,11-DIHYDRO-11-(1-METHYL-4-PIPERIDINYLIDENE)-', 'AZATADINE [MI]', 'AZATADINE [VANDF]', 'AZATADINE [WHO-DD]', 'SCHEMBL3721', 'GTPL7119', 'BDBM22868', 'HY-B0170', 'Dimethyl-2-propynylsulfonium bromide', 'Tox21_112982', 'AKOS030526143', 'Tox21_112982_1', 'CS-2047', 'DB00719', '6,11-Dihydro-11-(1-methyl-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'NCGC00182705-02', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene', 'NS00007570', 'C07774', 'D07482', 'EN300-127917', 'AB01563291_01', 'AB01563291_02', 'L001081', 'Q599160', '11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine #', '11-(1-methylpiperidin-4-ylidene)-5,6-dihydrobenzo[1,2]cyclohepta[3,4-b]pyridine', '11-(N-methyl-4-piperidylidene)-6,11-dihydro-5H-benzo-[5,6]-cyclohepta-[1,2-b]-pyridine', '11-(N-methyl-4-piperidylidene)-6,11-dihydro-5H-benzo-[5,6]-cyclohepta[1,2-b]-pyridine', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8]pentadeca-1(15),3(8),4,6,11,13-hexaene', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene', 'Optimine', '6,11-dihydro-11-(1-methyl-4-piperidylidene)-5h-benzo[5,6]cyclohepta[1,2-b]pyridine', 'FT-0662374', '3978-86-7', 'Azatadine (dimaleate)', 'Azatadine maleate', 'Azatadine dimaleate', 'Sch 10649', 'CHEBI:2947', 'F3Q391WTX7', 'SCH-10649', '6,11-Dihydro-11-(1-methyl-4-piperidylidene)5H-benzo(5,6)cyclohepta(1,2-b)pyridine dimaleate', 'NSC-759874', '5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, (Z)-2-butenedioate (1:2)', 'Idulian', 'Zadine', '6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine maleate (1:2)', 'Azatadine maleate [USAN]', '11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine dimaleate', '(Z)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene', 'EINECS 223-615-8', 'UNII-F3Q391WTX7', 'Azatadine maleate [USAN:USP]', 'AZATADINEMALEATE(200MG)', 'Optimine (TN)', '6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine maleate (1:2)', 'Azatadine maleate (USP)', 'SCHEMBL450675', 'AZATADINE MALEATE [JAN]', 'AZATADINE DIMALEATE [MI]', 'CHEMBL3544908', 'HY-B0170A', 'AZATADINE MALEATE [VANDF]', 'AZATADINE MALEATE [MART.]', 'DTXSID301027735', 'HMS3715F22', 'HMS3885O11', 'AZATADINE MALEATE [WHO-DD]', 'SCH10649', 'MFCD00242593', 'AKOS026749836', 'AZATADINE MALEATE [ORANGE BOOK]', 'CCG-221230', 'CS-2048', 'NSC 759874', 'AZATADINE MALEATE [USP IMPURITY]', '11H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 5,6-dihydro-11-(1-methyl-4-piperidylidene)-, dimaleate', 'AS-16886', 'TRINALIN COMPONENT AZATADINE MALEATE', 'S3186', 'AZATADINE MALEATE COMPONENT OF TRINALIN', 'D00662', 'A851216', 'SR-01000943894', 'SR-01000943894-1', 'Q27105896', '11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine di[(2Z)-but-2-enedioate]', 'AZATADINE', 'Azatadine (dimaleate)', '3978-86-7']	290.178299	3.4888600000000025	positive	mcebio	pluskal_mce_1D2_H2_id
MSWZFWKMSRAUBD-IVMDWMLBSA-N	MSWZFWKMSRAUBD	NC1C(O)OC(CO)C(O)C1O	N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2-Amino-2-Deoxy-D-Glucopyranose	['2-Amino-2-Deoxy-D-Glucopyranose', '2-Amino-2-Deoxy-D-Glucopyranoside', '2-Amino-2-Deoxy-D-Glucose', '2-Amino-2-Deoxy-Glucopyranose', '2-Amino-2-Deoxy-Glucopyranoside', '2-Amino-2-Deoxy-Glucose', '2-Deoxy-2-Amino-D-Glucopyranose', '2-Deoxy-2-Amino-D-Glucopyranoside', '2-Deoxy-2-Amino-D-Glucose', '2-Deoxy-2-Amino-Glucopyranose', '2-Deoxy-2-Amino-Glucopyranoside', '2-Deoxy-2-Amino-Glucose', 'D-GlcN', 'D-Glucosamine', 'GlcN', 'Glucosamine', 'chitosamine', 'Glucosamine free base', '(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol', 'CHEBI:47977', '2-amino-2-deoxyglucose', '(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol', 'D-Glucosamine;Chitosamine', '90-77-7', '3416-24-8 (free base)', 'Glucosaminum (INN-Latin)', 'Glucosaminum [INN-Latin]', 'Glucosamina (INN-Spanish)', 'Glucosamina [INN-Spanish]', 'glucosamin', 'Glucosamina', 'Glucosaminum', '2-Aminoglucose', 'UNII-N08U5BOQ1K', 'N08U5BOQ1K', 'D-Glucose, 2-amino-2-deoxy-', 'HSDB 7469', 'EN300-57128', 'Glukosamin', 'EINECS 222-311-2', 'D-Glucopyranose, 2-deoxy-2-Amino-', 'BRN 1724602', 'GlcNH2', '2-Deoxy-2-aminoglucose', '4-04-00-02017 (Beilstein Handbook Reference)', '2 Amino 2 Deoxyglucose', 'Glucosamine (USAN/INN)', 'Glucosamine [USAN:INN]', 'bmse000247', 'Epitope ID:151531', 'SCHEMBL167831', '2-Amino-2-deoxyhexopyranose #', 'CHEBI:5417', 'CHEMBL493287', 'DTXCID203098', 'CHEBI:17315', 'BDBM626186', 'BBL009288', 'STK801823', 'AKOS005622471', '(+)-2-amino-2-deoxy-D-glucopyranose', 'DB01296', 'DB-017621', 'DB-181941', 'C00329', 'D04334', 'F88954', 'Q327506', 'J-019472', 'WURCS=2.0/1,1,0/(a2122h-1x_1-5_2*N)/1/', 'D-(+)-Glucosamine', 'WURCS=2.0/1,1,0/[a2122h-1x_1-5_2*N]/1/', '3416-24-8', 'D-Glucosamine; Chitosamine', '2-Amino-2-Deoxy-D-Glucopyranose', 'Glucosamine', '3416-24-8']	179.079373	-3.2549999999999994	positive	mcebio	pluskal_mce_1D2_H2_id
YTPBUIWNJRGZFW-HONMPOSFSA-N	YTPBUIWNJRGZFW	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Pseudoginsenoside Rt1	['Pseudoginsenoside Rt1', '98474-74-9', '(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid', 'CHEBI:67983', 'DTXSID001349293', 'HY-N2201', 'AKOS037515178', 'MS-31732', 'CS-0019507', 'Q27136468', 'Pseudoginsenoside Rt1', 'Pseudoginsenoside RT1', '98474-74-9']	926.487516	0.871900000000005	negative	mcebio	pluskal_mce_1D2_H2_id
JUUFBMODXQKSTD-UHFFFAOYSA-N	JUUFBMODXQKSTD	CCOC(=O)Nc1c(N)nc(NCc2ccc(F)cc2)cc1	CCOC(=O)Nc1c(N)nc(NCc2ccc(F)cc2)cc1	Flupirtine	['Flupirtine', '56995-20-1', 'ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate', 'D 9998', 'MOH3ET196H', 'Flupirtine (INN)', 'Ethyl (2-amino-6-((4-fluorobenzyl)amino)pyridin-3-yl)carbamate', 'FLUPIRTINE [INN]', 'W-2964', 'Flupirtino', 'Flupirtinum', 'Flupirtine [INN:BAN]', 'C15H17FN4O2', 'MLS002153180', 'Flupirtinum [INN-Latin]', 'Flupirtino [INN-Spanish]', 'Carbamic acid, (2-amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)-, ethyl ester', 'NCGC00015451-03', 'SMR001230672', 'EINECS 260-503-8', 'UNII-MOH3ET196H', 'Flupirtinte', 'Flupirtin', 'ethyl {2-amino-6-[(4-fluorobenzyl)amino]pyridin-3-yl}carbamate', 'Carbamic acid, [2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester', 'Flupirtine; N-[2-Amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamic acid ethyl ester; D 9998; Katadolon; Trancopal Dolo', 'NCGC00015451-01', 'ethyl 2-amino-6-((p-fluorobenzyl)amino)-3-pyridinecarbamate', 'FLUPIRTINE [MI]', 'Lopac-F-8927', 'FLUPIRTINE [VANDF]', 'FLUPIRTINTE [VANDF]', 'FLUPIRTINE [WHO-DD]', 'Lopac0_000547', 'SCHEMBL25009', 'Flupirtine, analytical standard', 'CHEMBL255044', 'GTPL2598', 'DTXSID4048436', 'BDBM81199', 'CHEBI:94646', 'ethyl 2-amino-6-(4-fluorobenzylamino)pyridin-3-ylcarbamate', 'cid_25162978', 'HY-17001A', 'STL483409', 'AKOS024457318', 'CCG-204637', 'CS-1746', 'DB06623', 'SDCCGSBI-0050530.P002', 'NCGC00015451-02', 'NCGC00015451-04', 'NCGC00015451-06', 'NCGC00015451-17', 'NCGC00162182-01', 'AS-56215', 'NS00008682', 'D07978', 'G68169', 'Q415403', '2-amino-3-carbethoxyamino-6-(4-fluoro-benzylamino)-pyridine', '(Z)-but-2-enedioate;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate', 'N-[2-amino-6-[(4-fluorobenzyl)amino]-3-pyridyl]carbamic acid ethyl ester;maleate', 'N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic acid ethyl ester', '(Z)-but-2-enedioate;ethyl N-[2-azanyl-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate', '1198579-27-9', 'CARBAMIC ACID, (2-AMINO-6-(((4-FLUOROPHENYL)METHYL)AMINO)-3-PYRIDINYL)-, ETHYL ESTER, (Z)-2-', 'N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic acid ethyl ester;(Z)-2-butenedioate', '75507-68-5', 'Flupirtine (Maleate)', 'Flupirtine maleate', 'Katadolon', 'Flupirtine Maleate Salt', 'Flupirtine maleate [USAN]', 'D-9998', '75507-68-5 (maleate).', 'W-2964M', '0VCI53PK4A', 'ETHYL (2-AMINO-6-((4-FLUOROBENZYL)AMINO)PYRIDIN-3-YL)CARBAMATE MALEATE', 'DTXSID8045771', 'Ethyl 2-amino-6-((p-fluorobenzyl)amino)-3-pyridinecarbamate maleate (1:1)', 'NCGC00093935-01', 'Flupirtine maleate (USAN)', 'Carbamic acid, (2-amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)-, ethyl ester, (Z)-2-butenedioate (1:1)', 'DTXCID6025771', 'Flupirtin-maleat', 'Flupirtin-maleat [German]', '(Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate', 'CAS-75507-68-5', 'W 2964M', 'EINECS 278-225-0', 'UNII-0VCI53PK4A', 'Flupirtinmaleat', 'Effirma', 'Flupirtinemaleate', 'Katadolon maleate', 'Flupirtinte maleate', 'Carbamic acid, [2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester, (Z)-2-butenedioate (1:1)', 'Flupirtine maleate- Bio-X', '2-Amino-3-(ethoxycarbonylamino)-6-(4-fluorobenzylamino)pyridine Maleate Salt', 'Ethyl-N-(2-amino-6-(4-fluorophenylmethylamino)pyridin-3-yl)carbamate maleate', '(2-Amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)carbamic acid ethyl ester maleate', 'Ethyl-N-(2-amino-6-(4-fluor-phenylmethylamino)pyridin-3-yl)carbamat maleat [German]', 'SCHEMBL124707', 'FLUPIRTINE MALEATE [MI]', 'CHEMBL1256752', 'FLUPIRTINE MALEATE [VANDF]', 'HMS3261N15', 'FLUPIRTINE MALEATE [MART.]', 'FLUPIRTINTE MALEATE [VANDF]', 'DIETHYL4-FLUOROPHENYLMALONATE', 'FLUPIRTINE MALEATE [WHO-DD]', 'Tox21_111232', 'Tox21_113397', 'Tox21_500547', 'AC-454', 'MFCD00941415', 'AKOS024286722', 'Ethyl-N-(2-amino-6-(4-fluor-phenylmethylamino)pyridin-3-yl)carbamat maleat', 'Tox21_111232_1', 'BCP9000699', 'CCG-221851', 'CS-0573', 'LP00547', '[2-AMINO-6-(4-FLUORO-BENZYLAMINO)-PYRIDIN-3-YL]-CARBAMIC ACID ETHYL ESTER MALEATE', 'Ethyl 2-amino-6-((4-fluorobenzyl)amino)pyridine-3-carbamate, compound with maleic acid (1:1)', 'NCGC00015451-05', 'NCGC00093935-02', 'NCGC00261232-01', '133AP001', 'BF164473', 'HY-17001', 'Flupirtine maleate salt, >=98% (HPLC)', 'EU-0100547', 'F0736', 'D04226', 'F 8927', 'A838439', 'SR-01000075887', 'Q-101869', 'SR-01000075887-1', 'Q27231153', '2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-carbamic acid, ethyl ester maleate', 'N-[2-Amino-6-[[4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamic acid ethyl ester maleate', '(Z)-but-2-enedioic acid; ethyl N-[2-azanyl-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate', 'N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic acid ethyl ester; (Z)-2-butenedioic acid', 'Flupirtine', 'Flupirtine (Maleate)', '75507-68-5']	304.133554	1.7868599999999997	positive	mcebio	pluskal_mce_1D2_H2_id
PHXJVRSECIGDHY-UHFFFAOYSA-N	PHXJVRSECIGDHY	Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	PONATINIB	['PONATINIB', '943319-70-8', 'AP24534', 'Ponatinib (AP24534)', 'AP 24534', 'ponatinibum', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'AP-24534', 'UNII-4340891KFS', 'CHEBI:78543', 'HSDB 8184', '4340891KFS', 'CHEMBL1171837', 'DTXSID50241426', '943319-70-8 (free base)', '3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide', '3-(Imidazo[1,2-B]pyridazin-3-Ylethynyl)-4-Methyl-N-{4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl}benzamide', '3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide', 'Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methyl-1- piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-', '3-(2-(Imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1- yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide.', 'Ponatinib [USAN]', 'Ponatinib [USAN:INN]', '0LI', '3-(2-(IMIDAZO(1,2-B)PYRIDAZIN-3-YL)ETHYNYL)-4-METHYL-N-(4-((4-METHYLPIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)PHENYL)BENZAMIDE', '3-(2-(Imidazo[1,2-b]pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', '3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide', '3-(imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide', '3-[2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-n-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide', 'BENZAMIDE, 3-(2-IMIDAZO(1,2-B)PYRIDAZIN-3-YLETHYNYL)-4-METHYL-N-(4-((4-METHYL-1-PIPERAZINYL)METHYL)-3-(TRIFLUOROMETHYL)PHENYL)-', 'BENZAMIDE, 3-(2-IMIDAZO[1,2-B]PYRIDAZIN-3-YLETHYNYL)-4-METHYL-N-[4-[(4-METHYL-1-PIPERAZINYL)METHYL]-3-(TRIFLUOROMETHYL)PHENYL]-', 'Ponatinib, Free Base', 'AP24534,Ponatinib', 'PONATINIB [INN]', 'PONATINIB [MI]', 'Ponatinib (USAN/INN)', 'PONATINIB [VANDF]', 'PONATINIB [WHO-DD]', 'MLS006010166', 'SCHEMBL589260', 'GTPL5890', 'DTXCID50163917', 'EX-A067', 'L01XE24', 'BCPP000397', 'HMS3295I23', 'HMS3654H16', 'BCP02037', 'BDBM50322535', 'MFCD17215203', 'NSC758487', 'NSC800855', 'AKOS015995214', 'AM81261', 'BCP9000307', 'CCG-264900', 'CS-0204', 'DB08901', 'NSC-758487', 'NSC-800855', 'PB34916', 'NCGC00263152-01', 'NCGC00263152-02', 'NCGC00263152-12', 'NCGC00263152-14', '3-(2-(imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-y-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'AC-26973', 'AS-19133', 'HY-12047', 'SMR004701274', 'FT-0660376', 'NS00072196', 'S1490', 'SW218091-2', 'A24930', 'D09950', 'AB01565847_03', 'EN300-6733072', 'Q198728', 'BRD-K44227013-001-02-3', 'Z1828098700', '3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-benzamide', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam', 'Benzamide, 3-(2-Imidazo(1,2-B)Pyridazin-3-Ylethynyl)-4-Methyl-N-(4-((4-Methyl-1-Piperazinyl)Methyl)-3-(Trifluoromethyl)Phenyl)', 'Ponatinib;3-(2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'AP24534 - Ponatinib', 'PONATINIB', 'Ponatinib', '943319-70-8']	532.219844	3.532940000000002	both	mcebio	pluskal_mce_1D2_H2_id
QIFSPGPRHFNZNN-GOTSBHOMSA-N	QIFSPGPRHFNZNN	NC(CCC(=O)NC(CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1	N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1	BrBzGCp2	['BrBzGCp2', '166038-00-2', 'S-4-Bromobenzylglutathione cyclopentyl diester', 'cyclopentyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)methylsulfanyl]-1-[(2-cyclopentyloxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate', 'Cyclopentyl 2-amino-5-[[3-[(4-bromophenyl)methylsulfanyl]-1-[(2-cyclopentyloxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate', 'Cyclopentyl N5-((R)-3-((4-bromobenzyl)thio)-1-((2-(cyclopentyloxy)-2-oxoethyl)amino)-1-oxopropan-2-yl)-L-glutaminate', 'S-p-Bromobenzylglutathione dicyclopentyl ester', 'BBGC', 'CHEMBL517039', 'DTXSID60937161', 'AKOS040746203', 'N-(S-((4-Bromophenyl)methyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine dicyclopentyl ester', 'MS-30713', 'HY-136684', 'CS-0133194', 'G14586', 'S-p-Bromobenzylglutathione cyclopentyl diester, >=98% (HPLC)', '2-{[4-Amino-5-(cyclopentyloxy)-1-hydroxy-5-oxopentylidene]amino}-3-{[(4-bromophenyl)methyl]sulfanyl}-N-[2-(cyclopentyloxy)-2-oxoethyl]propanimidic acid', 'Glycine, N-(S-((4-bromophenyl)methyl)-N-L-gamma-glutamyl-L-cysteinyl)-, dicyclopentyl ester', 'S-p-Bromobenzylglutathione dicyclopentyl', 'S-p-Bromobenzylglutathione cyclopentyl diester', 'BrBzGCp2', 'BrBzGCp2', '166038-00-2']	611.166469	3.307690000000001	both	mcebio	pluskal_mce_1D2_H2_id
OENHQHLEOONYIE-JLTXGRSLSA-N	OENHQHLEOONYIE	CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1	beta-carotene	"['beta-carotene', '7235-40-7', 'beta Carotene', 'beta,beta-Carotene', 'Solatene', 'Betacarotene', 'Carotaben', 'Provatene', 'Provitamin A', 'Serlabo', 'all-trans-beta-Carotene', 'Food orange 5', 'Lucaratin', 'BetaVit', 'KPMK', 'Provatenol', 'Karotin', 'Natural Yellow 26', 'beta-Karotin', 'Solatene (caps)', 'C.I. Food Orange 5', 'Zlut prirodni 26', 'Betacaroteno', 'Betacarotenum', 'CI Food Orange 5', 'Carotene,beta', 'b-Carotene', 'b,b-Carotene', '.beta.-Carotene', 'Lucarotin 30sun', '.beta.,.beta.-Carotene', 'trans-beta-Carotene', 'beta-Carotene, all-trans-', 'Beta, beta-carotene', 'CI 40800', 'CI 75130', 'Betacarotenum [Latin]', 'NSC 62794', 'C.I. 75130', 'CCRIS 3245', 'Ins-160a(iii)', 'Ins no.160a(iii)', 'Caroten base 35468', 'beta-Carotin', 'HSDB 3264', 'beta;-Carotene', 'Diet,beta-carotene supplementation', 'E-160a(iii)', 'E160A', '.beta. Carotene', 'all-trans-.beta.-Carotene', ""(all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene)"", 'EINECS 230-636-6', 'UNII-01YAE03M7J', 'Betacarotene [INN]', '01YAE03M7J', '116-32-5', 'DTXSID3020253', 'CHEBI:17579', 'Rovimix .beta.-carotene', 'NSC62794', 'NSC-62794', '1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene', 'DTXCID10253', 'MLS001066383', ""1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene), (all E)-"", ""2,2'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(1,3,3-trimethylcyclohex-1-ene)"", 'C.I.-40800', 'EC 230-636-6', 'Betacarotene (INN)', ""Cyclohexene, 1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethyl-, (all-E)-"", 'Betacarotenum (Latin)', 'CAROTENE, BETA', 'NCGC00096081-01', 'SMR000112037', 'Karotin [Czech]', 'BETACAROTENE (MART.)', 'BETACAROTENE [MART.]', '.beta.-Carotene, all-trans-', 'beta carotene [USAN]', 'Betacaroteno [Spanish]', 'BETACAROTENE (EP IMPURITY)', 'BETACAROTENE [EP IMPURITY]', 'BETACAROTENE (EP MONOGRAPH)', 'BETACAROTENE [EP MONOGRAPH]', 'beta -carotene', 'MFCD00001556', 'BETA CAROTENE (USP MONOGRAPH)', 'BETA CAROTENE [USP MONOGRAPH]', 'Betacarotenum [INN-Latin]', 'Betacaroteno [INN-Spanish]', 'Zlut prirodni 26 [Czech]', ""1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)"", 'SR-01000763803', 'Beta carotene [USAN:USP]', 'Lucarotin', 'Lumitene', 'Lurotin', '9-cis--Carotene', 'all-E-b-Carotene', 'Rovimix b-carotene', 'Carotene, .beta.', 'Solatene (TN)', ""1,1'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene)"", ""Cyclohexene, 1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-, (all-E)-"", '|A,|A-Carotene', 'I(2)-Carotene', 'Carotene Base 80S', 'all-trans-b-Carotene', 'beta Carotene (USP)', 'trans-.beta.-Carotene', 'all trans beta-Carotene', 'b-Carotene - 30%', 'all-E-.beta.-Carotene', 'all-epsilon-beta-Carotene', 'Spectrum5_000505', 'ROVIMIX beta-CAROTENE', '.beta., .beta.-Carotene', 'bmse000832', 'C40H56 (beta-carotene)', 'BETA CAROTENE [DSC]', 'BETA-CAROTENE [FCC]', 'CHEMBL1293', 'BIDD:PXR0110', 'BETA CAROTENE [HSDB]', 'BETA-CAROTENE [INCI]', 'BSPBio_003404', 'BETA CAROTENE [VANDF]', 'BETACAROTENE [WHO-DD]', 'CAROTENE,BETA [VANDF]', '.BETA.-CAROTENE [MI]', 'BETA CAROTENE [USP-RS]', 'BDBM54988', 'cid_5280489', 'HMS501A12', '.beta.,.beta.-Carotene, neo B', 'A11CA02', 'D02BB01', 'CI 40800 [INCI]', 'CI 75130 [INCI]', 'HMS2091M17', 'Pharmakon1600-01500143', 'BETA CAROTENE [ORANGE BOOK]', 'HY-N0411', 'beta-Carotene, >=97.0% (UV)', 'Tox21_111557', 'CCG-36062', 'LMPR01070001', 'NSC755910', 's1767', 'AKOS015896682', 'AC-1869', 'DB06755', 'NSC-755910', 'SDCCGMLS-0066579.P001', 'IDI1_000330', 'NCGC00096081-02', '|A', 'AS-13354', 'XC175229', 'CAS-7235-40-7', 'SBI-0051295.P003', 'NS00002019', 'SW220035-1', 'C02094', 'D03101', 'AB00051925_06', 'AB00051925_07', 'BETA-CAROTENE (CONSTITUENT OF SPIRULINA)', 'beta-Carotene, Vetec(TM) reagent grade, >=93%', 'EN300-21680271', 'Q306135', 'Q-200706', 'SR-01000763803-2', 'SR-01000763803-3', 'SR-01000763803-4', 'BETA-CAROTENE (CONSTITUENT OF SPIRULINA) [DSC]', 'beta-Carotene, Type I, synthetic, >=93% (UV), powder', '89648336-F9B2-44A0-9BF8-62E73369CB9B', 'Beta Carotene, United States Pharmacopeia (USP) Reference Standard', 'beta-Carotene, Type II, synthetic, >=95% (HPLC), crystalline', 'BETA-CAROTENE (CONSTITUENT OF LYCOPENE AND TOMATO EXTRACT CONTAINING LYCOPENE)', 'beta-Carotene, Pharmaceutical Secondary Standard; Certified Reference Material', ""(all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5, 7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6, 6-trimethylcyclohexene]"", ""(all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis"", ""(all-E)-1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-Cyclohexene"", '1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene', '3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethyl-1-cyclohexenyl)-octadeca-1,3,5,7,9,11,13,15,17-nonaene', 'Provitamin A; beta-Carotene', 'beta-Carotine', 'Beta Carotene Natural', 'Carotene, Provitamin A', '(9Z,13Z)-beta-Carotene', '1,18-Bis(2,6,6-trimethyl-1-cyclohexenyl)-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonene', 'β-Carotene', 'beta-carotene', 'β-Carotene', '7235-40-7']"	536.438202	12.605799999999975	missing	mcebio	pluskal_mce_1D2_H2_id
CVWXJKQAOSCOAB-UHFFFAOYSA-N	CVWXJKQAOSCOAB	CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3c4ccc(OCCN4CCOCC4)c3)cc2)no1	CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3c4ccc(OCCN4CCOCC4)c3)cc2)no1	Quizartinib	"['Quizartinib', '950769-58-1', 'AC220', 'Quizartinib (AC220)', 'AC-220', 'AC 220', 'Quizartinib HCl', 'AC010220', 'Quizartinib freebase', '1-(5-(tert-butyl)isoxazol-3-yl)-3-(4-(7-(2-morpholinoethoxy)benzo[d]imidazo[2,1-b]thiazol-2-yl)phenyl)urea', 'AC 010220', 'ASP-2689', '7LA4O6Q0D3', 'CHEMBL576982', ""N-(5-tert-Butylisoxazol-3-yl)-N'-{4-[7-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea"", 'CHEBI:90217', '950769-58-1 (free base)', 'AC-010220', '1132827-21-4 (HCl)', '1-(5-Tert-Butyl-1,2-Oxazol-3-Yl)-3-(4-{7-[2-(Morpholin-4-Yl)ethoxy]imidazo[2,1-B][1,3]benzothiazol-2-Yl}phenyl)urea', ""n-(5-tert-butyl-isoxazol-3-yl)-n'-{4-[7-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea dihydrochloride"", 'CHEMBL2386811', ""N-(5-(1,1-Dimethylethyl)isoxazol-3-yl)-N'-(4-(7-(2-(morpholin-4-yl)ethoxy)imidazo(2,1- b)benzothiazol-2-yl)phenyl)urea"", ""N-(5-(1,1-Dimethylethyl)isoxazol-3-yl)-N'-(4-(7-(2-(morpholin-4-yl)ethoxy)imidazo(2,1-b)benzothiazol-2-yl)phenyl)urea"", ""Urea, N-(5-(1,1-dimethylethyl)-3-isoxazolyl)-N'-(4-(7-(2-(4-morpholinyl)ethoxy) imidazo(2,1-b)benzothiazol-2-yl)phenyl)-"", 'AC220 compound', 'AC220,Quizartinib', 'Quizartinib [USAN]', 'Quizartinib [USAN:INN]', 'quizartinibum', 'UNII-7LA4O6Q0D3', '1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-(7-(2-(MORPHOLIN-4-YL)ETHOXY)IMIDAZO(2,1-B)(1,3)BENZOTHIAZOL-2-YL)PHENYL)UREA', ""N-(5-TERT-BUTYLISOXAZOL-3-YL)-N'-(4-(7-(2-(MORPHOLIN-4-YL)ETHOXY)IMIDAZO(2,1-B)(1,3)BENZOTHIAZOL-2-YL)PHENYL)UREA"", ""N-(5-tert-Butylisoxazol-3-yl)-N'-[4-[7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea"", 'Quizartinib, 95%', 'Quizartinib, ac220', 'Quizartinib, Free Base', 'QUIZARTINIB [MI]', 'Quizartinib; PLX3397', 'QUIZARTINIB [INN]', 'Quizartinib (USAN/INN)', 'SCHEMBL72923', 'QUIZARTINIB [WHO-DD]', 'MLS006011240', 'GTPL5658', 'DTXSID70241746', 'CVWXJKQAOSCOAB-UHFFFAOYSA-N', 'BCPP000443', 'HMS3244K09', 'HMS3244K10', 'HMS3244L09', 'HMS3265G09', 'HMS3265G10', 'HMS3265H09', 'HMS3265H10', 'HMS3654J20', 'HMS3743G21', 'BCP02224', 'BDBM50300690', 'MFCD18074524', 'NSC756647', 'NSC799659', 'NSC800857', 's1526', 'AKOS015891557', 'BCP9000223', 'CCG-264906', 'CS-0211', 'DB12874', 'NSC-756647', 'NSC-799659', 'NSC-800857', 'SB16610', 'NCGC00242493-01', 'NCGC00242493-02', 'NCGC00242493-07', '1-(5-(tert-Butyl)isoxazol-3-yl)-3-(4-(7-(2-morpholinoethoxy)-benzo[d]imidazo[2,1-b]thiazol-2-yl)phenyl)urea', '1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea', 'AS-16178', 'HY-13001', 'SMR004703000', 'FT-0687630', 'NS00072561', 'SW218131-2', 'D09955', 'J-524214', 'Q7272714', 'BRD-K93918653-001-01-4', '3-(5-tert-butyl-1,2-oxazol-3-yl)-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-4-yl}phenyl)urea', ""N-(5-tert-Butyl-isoxazol-3-yl)-N''-{4-[7-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea"", ""N-(5-Tert-butyl-isoxazol-3-yl)-N'-(4-(7-(2-(morpholin-4-ylethoxy)imidazo(2,1-b) (1,3)benzothiazol-2-yl)phenyl)urea"", ""N-(5-tert-Butyl-isoxazol-3-yl)-N'-{4-[7-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea"", ""N-[5-(1,1-Dimethylethyl)-3-isoxazolyl]-N'-[4-[7-[2-(4-morpholinyl)ethoxy]imidazo[2,1-b]benzothiazol-2-yl]phenyl]urea"", 'AC220 - Quizartinib', 'Quizartinib', 'Quizartinib', '950769-58-1']"	560.220575	3.5555100000000026	positive	mcebio	pluskal_mce_1D2_H2_id
XZBFQWRAIYRPPZ-UHFFFAOYSA-N	XZBFQWRAIYRPPZ	Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1	Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1	CFMTI	['CFMTI', '864864-17-5', '2-cyclopropyl-5-[1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl]-2,3-dihydro-1H-isoindol-1-one', 'CHEMBL578995', '2-cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyl-1h-1,2,3-triazol-4-yl]-2,3-dihydro-1h-isoindol-1-one', 'CFMTI?', 'GTPL6341', 'SCHEMBL1499981', 'XZBFQWRAIYRPPZ-UHFFFAOYSA-N', 'BCP18264', 'BDBM50301824', 'AKOS028114902', 'CS-5757', '2-cyclopropyl-5-[1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl]-2,3-dihydro-1H-isoindol-1-', 'MS-25391', 'HY-100402', 'F85416', 'L023899', 'Q27075881', '2-cyclopropyl-5-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]-3H-isoindol-1-one', '2-cyclopropyl-5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)isoindolin-1-one', '4-(2-cyclopropyl-1-oxo-isoindoline-5-yl)-1-(2-fluoropyridine-3-yl)-5-methyl-1H-[1,2,3]triazole', 'C-365', '2-cyclopropyl-5-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.', 'CFMTI', 'CFMTI', '864864-17-5']	349.133888	2.1608600000000004	positive	mcebio	pluskal_mce_1D2_H2_id
IMXSFYNMSOULQS-BEDFLICRSA-N	IMXSFYNMSOULQS	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1	Cholesteryl arachidonate	['Cholesteryl arachidonate', 'Cholesterol arachidonate', '604-34-2', '20:4 Cholesteryl ester', 'CE(20:4)', 'CE(20:4(5Z,8Z,11Z,14Z))', 'cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z-eicosatetraenoate)', '(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate', '3beta-Hydroxy-5-cholestene 3-arachidonate', 'Cholest-5-en-3-ol (3beta)-, 5,8,11,14-eicosatetraenoate, (all-Z)-', 'USB7VS82GH', 'CHEBI:82751', 'DTXSID701313431', 'Arachidonic acid, cholesteryl ester', 'LMST01020014', 'AKOS040732814', '[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate', 'AS-83106', 'HY-113369', 'CS-0062307', 'cholesteryl (5Z,8Z,11Z,14Z-eicosatetraenoate)', 'Q27156282', 'Cholesterol 5Z,8Z,11Z,14Z-eicosatetraenoic acid ester', 'cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z-icosatetraenoate)', '(3beta)-cholest-5-en-3-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate', 'Cholest-5-en-3-ol (3beta)-, (5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoate', 'Cholest-5-en-3-ol (3beta)-, 3-[(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoate]', '[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate', 'Cholesteryl arachidonate', 'Cholesteryl arachidonate', '604-34-2']	672.584532	14.08529999999997	missing	mcebio	pluskal_mce_1D2_H2_id
NVZLKNHDHPPJHL-RMIXPHLWSA-N	NVZLKNHDHPPJHL	NC(N)=NCCCC1NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC1=O	NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC1=O	Novexatin	"['Novexatin', '942577-31-3', 'NP213', '2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine', 'CHEMBL2203696', 'SCHEMBL19712180', 'EX-A7462', 'AKOS040764209', 'HY-126810', 'CS-0107537', ""1,1',1'',1''',1'''',1''''',1''''''-(((2S,5S,8S,11S,14S,17S,20S)-3,6,9,12,15,18,21-Heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptayl)heptakis(propane-3,1-diyl))heptaguanidine"", 'NP-213; NP213; NP 213; Novexatin', 'NP213 (TFA)', 'HY-126810A', 'MS-32046', 'CS-0119633', 'Novexatin', 'NP213 (TFA)', None]"	1092.707777	-10.231199999999944	missing	mcebio	pluskal_mce_1D2_H3_id
NGOGFTYYXHNFQH-UHFFFAOYSA-N	NGOGFTYYXHNFQH	O=S(=O)(c1c2ccncc2ccc1)N1CCCNCC1	O=S(=O)(c1c2ccncc2ccc1)N1CCCNCC1	Fasudil	['Fasudil', '103745-39-7', 'ha-1077', 'HA 1077', 'AT 877', 'AT-877', 'HA1077', 'Fasudil [INN]', 'Fasudilum', '1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-', '1-(5-Isoquinolinesulfonyl)homopiperazine', '5-(1,4-diazepan-1-ylsulfonyl)isoquinoline', '5-(1,4-diazepane-1-sulfonyl)isoquinoline', 'AT877', 'Hexahydro-1-(5-isoquinolinylsulfonyl)-1H-1,4-diazepine', 'Q0CH43PGXS', '5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE', 'NSC-759827', 'Fasudil dihydrochloride', 'CHEMBL38380', 'ZK-258594', '5-((1,4-diazepan-1-yl)sulfonyl)isoquinoline', 'Fasudil (INN)', 'Hexahydro-1-(5-isoquinolylsulfonyl)-1H-1,4-diazepine', 'Fasudilum [INN-Latin]', '5-[(Hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]isoquinoline', 'BRD7868', 'BRD-7868', 'M77', 'MFCD00866182', 'NCGC00018100-04', 'UNII-Q0CH43PGXS', '5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL)ISOQUINOLINE', '2esm', '2gni', 'dihydrochloride fasudil', 'Kinome_3390', 'Kinome_3391', 'Tocris-0541', '1q8w', 'BiomolKI_000038', 'FASUDIL [MI]', 'FASUDIL [WHO-DD]', 'BiomolKI2_000046', 'Fasudil (HA-1077)', 'SCHEMBL4674', 'BSPBio_001111', 'KBioGR_000451', 'KBioSS_000451', 'MLS006011953', 'cid_163751', 'GTPL5181', 'DTXSID4048569', 'BDBM14027', 'CHEBI:43871', 'KBio2_000451', 'KBio2_003019', 'KBio2_005587', 'KBio3_000841', 'KBio3_000842', 'NGOGFTYYXHNFQH-UHFFFAOYSA-N', 'BCPP000234', 'Bio2_000386', 'Bio2_000866', 'HMS1362G13', 'HMS1792G13', 'HMS1990G13', 'HMS2089F13', 'HMS3264M10', 'Pharmakon1600-01502366', 'BCP26821', 'HY-10341A', 'NSC759827', 'NSC800098', 'AKOS009604905', 'AC-4279', 'AT27735', 'BCP9000678', 'CCG-100642', 'DB08162', 'NSC 759827', 'NSC-800098', 'IDI1_002141', 'SMP2_000083', 'NCGC00018100-01', 'NCGC00018100-02', 'NCGC00018100-03', 'NCGC00018100-05', 'NCGC00018100-06', 'NCGC00018100-07', 'NCGC00024299-02', 'NCGC00024299-04', 'NCGC00024299-05', '1-(5-Isoquinolinesulphonyl)homopiperazine', '1-(5-Isoquinolinylsulfonyl)homopiperazine', '1-(isoquinoline-5-sulfonyl)homopiperazine', 'AS-70114', 'SMR002529471', 'FT-0602399', 'NS00068123', 'EN300-68842', 'D07941', 'MLS-0003155.0001', 'AB00490076-08', 'AB00490076_09', '1-(5-Isoquinolylsulfonyl)-1,4-diazaperhydroepine', 'Q5437132', 'BRD-K76617868-001-02-2', 'BRD-K76617868-001-03-0', 'BRD-K76617868-300-03-6', 'BRD-K76617868-300-04-4', 'Fasudil; (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE', 'hexahydro-1-(5-isoquinolinesulfonyl)-1h-1,4-diazepine', 'N-(5-ISOQUINOLINESULFONYL)-1,4-PERHYDRODIAZEPINE', 'Z432085130', '1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)- (9CI)', 'AT 877; AT-877; AT877; HA 1077; HA-1077; HA1077', 'ISOQUINOLINE, 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL)-', 'ACT06297', '1-(5-Isoquinolinesulfonyl)-1H-hexahydro-1,4-diazepine, Dihydrochloride', '105628-07-7', 'Fasudil (Hydrochloride)', 'Fasudil hydrochloride', 'Fasudil HCl', 'Eril', 'Fasudil (HA-1077) HCl', '5-((1,4-Diazepan-1-yl)sulfonyl)isoquinoline hydrochloride', 'Fasudil Monohydrochloride', 'SQ04N8S7BR', 'Fasudil, Monohydrochloride Salt', 'DTXSID1045615', '5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrochloride', '105628-07-7 (HCl)', '1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-, monohydrochloride', 'Fasudil hydrochloride (JAN)', '1-(5-Isoquinolinesulfonyl)homopiperazine hydrochloride', 'CHEMBL541388', 'HA-1077 hydrochloride', '5-(1,4-diazepan-1-ylsulfonyl)isoquinoline;hydrochloride', 'DTXCID9025615', '5-((1,4-Diazepan-1-yl)sulfonyl)isoquinoline xhydrochloride', 'AT 877 hydrochloride', 'FASUDIL HYDROCHLORIDE [JAN]', 'HA 1077 hydrochloride', 'HA-1077 DIHYDROCHLORIDE', '133337-43-6', 'CAS-105628-07-7', 'UNII-SQ04N8S7BR', 'C14H17N3O2S.HCl', 'Fasdil', 'Fasudil-HA', 'CALCIUMCYCLAMATE', 'FASUDIL, MONOHCL', 'Hexahydro-1-(5-isoquinolinylsulfonyl)-1H-1,4-diazepine monohydrochloride', 'REGID_for_CID_4917', 'BMK1-E2', 'MLS000069344', 'SCHEMBL317082', 'Fasudil HCl (HA-1077)', 'Fasudil HCl - HA-1077', 'REGID_for_CID_163751', 'CHEBI:31593', 'FASUDIL HYDROCHLORIDE [MI]', 'ACT06296', 'BCP26351', 'Tox21_110824', 'HB0283', 'MFCD00943198', 's1573', 'FASUDIL HYDROCHLORIDE [MART.]', 'AKOS015897321', 'FASUDIL HYDROCHLORIDE [WHO-DD]', 'Tox21_110824_1', 'AC-4515', 'CCG-267783', 'CS-0225', 'NCGC00018100-08', 'NCGC00180915-01', '111GE018', 'AS-17751', 'HY-10341', 'SMR000058993', 'AM20050635', 'F0839', 'FT-0631034', 'SW218155-2', 'A21128', 'D01840', '5-(1,4-diazepan-1-ylsulfonyl)isoquinoline HCl', 'EN300-7361975', 'SR-01000000005', '1-(5isoquinolinesulfonyl)homopiperazine hydrochloride', 'SR-01000000005-2', 'Q27289337', '1-(5-isoquinolinesulfonyl)homopiperazine dihydrochloride', '5-(1,4-diazepane-1-sulfonyl)isoquinoline hydrochloride', '5-(1-Homopiperazinyl)sulfonylisoquinoline Hydrochloride', '5-(1,4-diazepan-1-ylsulfonyl)isoquinoline;hydron;chloride', '5-(1,4-Diazepan-1-ylsulfonyl)isoquinoline hydrochloride (1:1)', '5-(HEXAHYDRO-1H-1,4-DIAZEPINE-1-YLSULFONYL)ISOQUINOLINE HYDROCHLORIDE', 'ISOQUINOLINE, 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL)-, HYDROCHLORIDE (1:1)', 'HA-1077 (Hydrochloride); AT-877 (Hydrochloride)', 'Fasudil', 'Fasudil (Hydrochloride)', '105628-07-7']	291.104148	0.6823699999999999	positive	mcebio	pluskal_mce_1D2_H3_id
BLJRIMJGRPQVNF-JTQLQIEISA-N	BLJRIMJGRPQVNF	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	timolol	['timolol', '26839-75-8', '(S)-timolol', 'Timoptic', 'Timolol GFS', 'Timolol anhydrous', '(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol', 'Timoptic-XE', 'Timololum [INN-Latin]', '(-)-3-Morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole', 'S-(-)-3-(3-tert-Butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole', 'Timolol (INN)', '(S)-1-(1,1-(Dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol', '(S)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol', 'Betimol (TN)', 'Timopic', '(S)-timolol (anhydrous)', 'CHEMBL499', '5JKY92S7BR', 'CHEBI:9599', 'DTXSID4023674', '(2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol', 'NCGC00016798-06', 'Timololum', 'TIMOLOL [INN]', '2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (2S)-', 'DTXCID203674', '2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (2S)-', 'Timolol (TN)', 'CAS-26839-75-8', 'HSDB 6533', 'Timolol [USAN:INN]', 'EINECS 248-032-6', 'CAS-26921-17-5', 'UNII-5JKY92S7BR', '(S)-Timolol; Arutimol; L-Timolol', 'Tocris-0649', 'TIMOLOL [HSDB]', 'TIMOLOL [MI]', 'Prestwick0_000948', 'Prestwick1_000948', 'Prestwick2_000948', 'Prestwick3_000948', 'Lopac-T-6394', 'TIMOLOL [WHO-DD]', 'SCHEMBL4912', 'Lopac0_001189', 'Oprea1_640981', 'BSPBio_000916', 'GTPL565', '2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (S)-', 'BIDD:GT0073', 'SPBio_003075', 'BPBio1_001008', 'HMS2089I11', 'HMS3259C20', 'Tox21_110614', 'BDBM50292219', 'AKOS015969764', 'Tox21_110614_1', 'DB00373', 'NC00592', '(2S)-3-[(tert-butyl)amino]-1-(4-morpholin-4-yl(1,2,5-thiadiazol-3-yl)oxy)propa n-2-ol', 'NCGC00016038-01', 'NCGC00016038-02', 'NCGC00016798-01', 'NCGC00016798-02', 'NCGC00016798-03', 'NCGC00016798-05', 'NCGC00016798-07', 'NCGC00016798-08', 'NCGC00016798-09', 'NCGC00016798-11', 'NCGC00016798-20', 'NCGC00022033-02', 'NCGC00022033-04', 'NCGC00022033-05', '(2S)-1-[(1,1-dimethylethyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol', 'HY-17494', 'AB00513729', 'CS-0009238', 'NS00115928', 'C07141', 'D08600', 'AB00513729-17', 'EN300-17982937', 'Q413994', 'W-107148', 'BRD-K08806317-050-03-6', 'BRD-K08806317-103-02-5', '(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol', '(S)-1-(TERT-BUTYLAMINO)-3-((4-MORPHOLINO-1,2,5-THIADIAZOL-3-YL)OXY)-2-PROPANOL', '(S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol', '(S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol', '1-(tert-butylamino)-3-[4-(1,4-oxazinan-4-yl)-1,2,5-thiadiazol-3-yloxy]-(2S)-propan-2-ol', 'Istalol', '26921-17-5', '(S)-Timolol (Maleate)', 'Timolol maleate', '(S)-Timolol maleate', 'Timolol maleate salt', 'Blocadren', 'Timolol hydrogen maleate', '(S)-Timolol hydrogen maleate', 'Ophtamolol', 'Aquanil', 'MK 950', 'Timolol (as maleate)', 'Timolol hydrogen maleate salt', 'Timolol maleate, s-enantiomer', 'wp-934', 'MLS000028539', 'CHEBI:9600', '60469-65-0', 'DTXSID3047504', 'P8Y54F701R', '(-)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-2-propanol maleate', 'NSC-757351', '(-)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-2-propanol maleate (1:1) (salt)', '(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol', '2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (S)-, (Z)-2-butenedioate (1:1) (salt)', 'SMR000058305', 'Timacor', 'Betime', 'l-Timolol maleate', 'Timoptic in Ocudose', 'MFCD00058356', 'CCRIS 1057', '2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (2S)-, (2Z)-2-butenedioate (salt)', 'EINECS 248-111-5', '(S)-(-)-Timolol Maleate', 'Timololmaleate', 'Timololi maleas', 'UNII-P8Y54F701R', 'S-Timolol maleate', 'Blocadren (TN)', 'Timolol maleate [USAN:USP:JAN]', 'Timoptic (TN)', 'EINECS 262-251-4', 'Istalol (TN)', 'Bimatoprost / timolol', 'Timolol hydrogenmaleate', 'Opera_ID_1256', 'SCHEMBL26233', 'MLS001076135', 'TIMOLOL MALEATE [JAN]', 'Timolol maleate (JP17/USP)', 'TIMOLOL MALEATE [USAN]', 'L-714,465 (Maleate)', 'TIMOLOL MALEATE [VANDF]', 'CHEMBL1200870', 'DTXCID1027504', 'TIMOLOL MALEATE [MART.]', 'TIMOLOL MALEATE [USP-RS]', 'TIMOLOL MALEATE [WHO-DD]', 'TIMOLOL MALEATE [WHO-IP]', 'HMS1570N18', 'HMS2097N18', 'HMS2230N19', 'HMS2234F03', 'HMS3411M12', 'HMS3675M12', 'HMS3714N18', 'HMS3885L05', 'Tox21_302468', 's4123', 'TIMOLOL MALEATE [ORANGE BOOK]', 'AKOS024458595', 'TIMOLOL MALEATE [EP MONOGRAPH]', 'TIMOLOL MALEATE [USP IMPURITY]', 'CCG-220948', 'COSOPT COMPONENT TIMOLOL MALEATE', 'CS-1028', 'NSC 757351', 'TIMOLOL MALEATE [USP MONOGRAPH]', 'TIMOLOLI MALEAS [WHO-IP LATIN]', '(S)-3-(3-(tert-bUtylamino)-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole maleate', 'DUOTRAV COMPONENT TIMOLOL MALEATE', 'GANFORT COMPONENT TIMOLOL MALEATE', 'XALACOM COMPONENT TIMOLOL MALEATE', 'COMBIGAN COMPONENT TIMOLOL MALEATE', 'NCGC00256737-01', '2-Propanol, 1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-, (-)-, maleate (1:1) (salt)', '2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (2S)-, (2Z)-2-butenedioate (1:1) (salt)', 'AS-18090', 'BS164420', 'HY-17380', 'SMR000653470', 'TIMOLOL HYDROGEN MALEATE SALT [MI]', 'TIMOLOL MALEATE COMPONENT OF COSOPT', 'TIMOLOL MALEATE COMPONENT OF DUOTRAV', 'TIMOLOL MALEATE COMPONENT OF GANFORT', 'T2905', 'TIMOLOL MALEATE COMPONENT OF COMBIGAN', 'Timolol maleate salt, >=98% (TLC), powder', 'A13429', 'D00603', 'F20622', 'TIMOLOL MALEATE, S-ENANTIOMER [WHO-DD]', 'EN300-21680303', 'SR-01000003102', 'Q-201836', 'SR-01000003102-3', 'Q27108445', 'Timolol Maleate 1.0 mg/ml in Methanol (as free base)', 'Timolol maleate, British Pharmacopoeia (BP) Reference Standard', 'Timolol maleate, European Pharmacopoeia (EP) Reference Standard', 'Timolol maleate, United States Pharmacopeia (USP) Reference Standard', '(S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol maleate', '1-( tert-Butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]-2-propanol maleate', 'Timolol for system suitability, European Pharmacopoeia (EP) Reference Standard', '(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol (2Z)-but-2-enedioate', '(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol; (2Z)-but-2-enedioic acid', '(S)-1-[(1,1-Dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-2-propanol maleate', 'L-714,465 (Maleate); MK 950', 'timolol', '(S)-Timolol (Maleate)', '26921-17-5']	316.156912	-0.3405199999999988	positive	mcebio	pluskal_mce_1D2_H3_id
SEEPANYCNGTZFQ-UHFFFAOYSA-N	SEEPANYCNGTZFQ	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	sulfadiazine	['sulfadiazine', '68-35-9', 'Sulphadiazine', 'Sulfapyrimidine', 'Sulfadiazin', 'Sulfazine', 'Adiazine', 'Sulfadiazene', 'Adiazin', 'Debenal', 'Pyrimal', 'Liquadiazine', 'Sulfapyrimidin', 'Coco-Diazine', '2-Sulfanilamidopyrimidine', 'Cremodiazine', 'Cremotres', 'Deltazina', 'Diazolone', 'Eskadiazine', 'Microsulfon', 'Palatrize', 'Piridisir', 'Quadramoid', 'Sanodiazine', 'Spofadrizine', 'Sterazine', 'Sulfatryl', 'Sulfonsol', 'Theradiazine', 'Trifonamide', 'Neazine', 'Pirimal', 'Quadetts', 'Truozine', 'Trisem', 'Honey diazine', 'Sulfanilamidopyrimidine', 'Lipo-Diazine', 'Lipo-Levazine', 'Tri-Sulfameth', 'Metha-Meridiazine', 'Sulfadiazina', 'Sulfadiazinum', 'Diazovit', 'Neotrizine', 'Sulfolex', 'Terfonyl', 'Diazin', 'Sulfose', 'Sulphadiazine E', 'Triple Sulfas', 'Di-Azo-Mul', 'Thi-Di-Mer', '2-Sulfanilylaminopyrimidine', 'Sulfapirimidin', '4-amino-N-(pyrimidin-2-yl)benzenesulfonamide', 'Pecta-diazine, suspension', 'Solfadiazina', 'Codiazine', 'Silvadene', 'Benzenesulfonamide, 4-amino-N-2-pyrimidinyl-', '4-amino-N-pyrimidin-2-ylbenzenesulfonamide', '2-Sulfanilamidopyrimidin', 'Pyrimidine, 2-sulfanilamido-', 'RP 2616', 'N(1)-2-pyrimidylsulfanilamide', 'N(1)-2-pyrimidinylsulfanilamide', '2-Sulfapyrimidine', '4-AMINO-N-2-PYRIMIDINYLBENZENESULFONAMIDE', 'N(sup 1)-2-Pyrimidinylsulfanilamide', 'Sulfadiazinum [INN-Latin]', 'Sulfanilamide, N1-2-pyrimidinyl-', 'S.N. 112', 'Sulfadiazina [INN-Spanish]', 'A 306', 'CHEBI:9328', 'Sulfanilamide, N(sup 1)-2-pyrimidinyl-', '4-amino-N-(pyrimidin-2-yl)benzene-1-sulfonamide', 'Sulfanilamide, N1-2(1H)-pyrimidinylidene-', '4-amino-N-pyrimidin-2-yl-benzenesulfonamide', 'A-306', 'EINECS 200-685-8', 'NSC 35600', 'Sildaflo', 'BRN 0235192', 'DTXSID7044130', '4-Amino-N-2-pyrimidinyl-benzenesulfonamide', 'AI3-01047', 'N(sup1)-2-Pyrimidylsulfanilamide', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide', 'UNII-0N7609K889', 'silver sulfadiazine', 'N(sup1)-2-Pyrimidinylsulfanilamide', 'NSC35600', 'MFCD00006065', 'CHEMBL439', 'S. N. 112', '0N7609K889', 'DTXCID5024130', 'Sulfadiazine [USP:INN:BAN:JAN]', '5-25-10-00067 (Beilstein Handbook Reference)', 'SULFOSE COMPONENT SULFADIAZINE', 'NSC-35600', 'TERFONYL COMPONENT SULFADIAZINE', 'LANTRISUL COMPONENT SULFADIAZINE', 'SULFALOID COMPONENT SULFADIAZINE', 'SDZ', 'CAS-68-35-9', 'NEOTRIZINE COMPONENT SULFADIAZINE', 'SULFADIAZINE COMPONENT OF SULFOSE', 'NCGC00016305-01', 'SULFADIAZINE COMPONENT OF TERFONYL', 'TRISULFAPYRIMIDINES (SULFADIAZINE)', 'CocoDiazine', 'SULFADIAZINE COMPONENT OF LANTRISUL', 'SULFADIAZINE COMPONENT OF SULFALOID', 'Solfadiazina [DCIT]', 'SULFADIAZINE COMPONENT OF NEOTRIZINE', 'Sulfadiazine 100 microg/mL in Acetonitrile', 'TRIPLE SULFOID COMPONENT SULFADIAZINE', 'NSC117870', 'Sulfapyrimidin [German]', 'SULFADIAZINE COMPONENT OF TRIPLE SULFOID', 'Sulfadiazinum (INN-Latin)', 'RP-2616', 'Sulfadiazina (INN-Spanish)', 'SULFADIAZINE (MART.)', 'SULFADIAZINE [MART.]', 'SULFADIAZINE (USP-RS)', 'SULFADIAZINE [USP-RS]', 'SULFADIAZINE (EP MONOGRAPH)', 'SULFADIAZINE (USP IMPURITY)', 'Sulfadiazine (USP:INN:BAN:JAN)', 'SULFADIAZINE [EP MONOGRAPH]', 'SULFADIAZINE [USP IMPURITY]', 'SULFADIAZINE (USP MONOGRAPH)', 'SULFADIAZINE [USP MONOGRAPH]', '2-Sulfanilamidopyrimidin [German]', 'A-306 (VAN)', 'SMR000059113', 'Sulfadiazine (TN)', 'N-(2-Pyrimidinyl)sulfanilamide', 'SULFADIMIDINE IMPURITY B (EP IMPURITY)', 'SULFADIMIDINE IMPURITY B [EP IMPURITY]', 'rBPI21 & Sulfa', 'N1-(Pyrimidin-2-yl)sulfanilamide', 'SR-01000002973', 'SSD', '2-Sulfanilamido-pyrimidine', 'diazine', 'ulfadiazine', 'CRL-8131 & Sulfadiazine', 'N1-2-Pyrimidinylsulfanilamide', 'Sulfadiazine (JAN/USP/INN)', 'Sulfadiazine Base', 'Sulfadiazine,(S)', 'Trisulfapyrimidine, oral suspension', 'Prestwick_428', 'Spectrum_000986', 'Sulfadiazina Reig Jofre', 'Sulfacombin (Salt/Mix)', 'Prestwick0_000023', 'Prestwick1_000023', 'Prestwick2_000023', 'Prestwick3_000023', 'Spectrum2_001319', 'Spectrum3_001362', 'Spectrum4_000342', 'Spectrum5_000992', 'SULFADIAZINE [MI]', '[(4-aminophenyl)sulfonyl]pyrimidin-2-ylamine', 'SULFADIAZINE [INN]', 'SULFADIAZINE [JAN]', 'Epitope ID:140083', 'N1-2-Pyrimidylsulfanilamide', 'Sulfadiazine, >=99.0%', 'SULFADIAZINE [VANDF]', 'Oprea1_081078', 'SCHEMBL24176', 'BSPBio_000085', 'BSPBio_002884', 'KBioGR_000743', 'KBioSS_001466', 'MLS000069423', 'MLS006011457', '720 - Sulfonamides in fish', 'DivK1c_000543', 'SPECTRUM1500546', 'SULFADIAZINE [WHO-DD]', 'SPBio_001417', 'SPBio_002006', 'BPBio1_000095', 'WLN: T6N CNJ BMSWR DZ', 'GTPL12635', 'HMS501L05', 'KBio1_000543', 'KBio2_001466', 'KBio2_004034', 'KBio2_006602', 'KBio3_002104', 'SULFADIAZINE [GREEN BOOK]', 'NINDS_000543', 'GLXC-25873', 'HMS1568E07', 'HMS1921A13', 'HMS2090P09', 'HMS2092I15', 'HMS2095E07', 'HMS2235D19', 'HMS3371L19', 'HMS3655I10', 'HMS3712E07', 'Pharmakon1600-01500546', 'SULFADIAZINE [ORANGE BOOK]', 'AMY33423', 'BCP12140', 'HY-B0273', 'Tox21_110360', 'BDBM50166571', 'CCG-39257', 'NSC757324', 'Recombinant bactericidal/permeability-increasing protein & Sulfadiazine', 's1770', '2-(p-Aminobenzenesulfonamido)pyrimidin', 'AKOS000119073', 'DB00359', 'KS-1144', 'NSC-757324', '2-(4-Aminobenzenesulfonamido)pyrimidine', '4-amino-N-2-pyrimidylbenzenesulfonamide', 'IDI1_000543', 'NCGC00016305-02', 'NCGC00016305-03', 'NCGC00016305-04', 'NCGC00016305-05', 'NCGC00016305-06', 'NCGC00016305-09', 'NCGC00016305-10', 'NCGC00016305-11', 'NCGC00023291-03', 'NCGC00023291-04', 'SULFADIAZINE (TRISULFAPYRIMIDINES)', '2-(4-Aminobenzenesulfonylamino)pyrimidine', 'AC-26817', '4-amino-N-2-pyrimidinyl benzenesulfonamide', 'SBI-0051520.P003', '4-[[(Pyrimidin-2-yl)amino]sulfonyl]aniline', 'AB00052095', 'NS00000198', 'S0579', 'Sulfadiazine 1000 microg/mL in Acetonitrile', 'Sulfadiazine for identification of impurity F', 'SW196657-3', '4-amino-N-(2-pyrimidinyl) benzenesulfonamide', 'EN300-19076', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide #', 'C07658', 'D00587', 'D92267', 'Trisulfapyrimidine, oral suspension (Salt/Mix)', 'AB00052095-13', 'AB00052095-14', 'AB00052095_15', 'AB00052095_16', 'Benzenesulfonamide, 4-amino-N-(2-pyrimidinyl)-', 'Sulfadiazine, VETRANAL(TM), analytical standard', 'A836115', 'Q-201759', 'Q2555060', 'SR-01000002973-2', 'SR-01000002973-3', 'BRD-K32273377-001-05-4', 'BRD-K32273377-001-09-6', '4-AMINO-N-(2-PYRIMIDINYL)-1-BENZENESULFONAMIDE', 'F1657-1720', 'Sulfadiazine, certified reference material, TraceCERT(R)', 'TRISULFAPYRIMIDINES (SULFADIAZINE) [ORANGE BOOK]', 'Z104472626', 'Sulfadiazine, European Pharmacopoeia (EP) Reference Standard', 'Sulfadiazine, United States Pharmacopeia (USP) Reference Standard', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide, N1-(Pyrimidin-2-yl)sulfanilamide', 'Sulfadiazine, Pharmaceutical Secondary Standard; Certified Reference Material', '141582-64-1', 'Sulfadiazine for identification of impurity F, European Pharmacopoeia (EP) Reference Standard', 'BBL013169', 'STK317797', 'Benzenesulfonamide,4-amino-N-2-pyrimidinyl-', 'FT-0674739', 'FT-0674740', 'FT-0674741', 'sulfadiazine', 'Sulfadiazine', '68-35-9']	250.052447	-0.0096300000000004	positive	mcebio	pluskal_mce_1D2_H3_id
VQPFSIRUEPQQPP-MXBOTTGLSA-N	VQPFSIRUEPQQPP	CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	Anamorelin	"['Anamorelin', '249921-19-5', 'Anamorelin [INN]', 'RC 1291', 'DD5RBA1NKF', 'RC-1291', 'UNII-DD5RBA1NKF', 'ONO-7643', '3-piperidinecarboxylic acid, 1-[(2R)-2-[(2-amino-2-methyl-1-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]-3-(phenylmethyl)-, 1,2,2-trimethylhydrazide, (3R)-', 'ST-1291', '2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide', '3-Piperidinecarboxylic acid, 1-(2-methylalanyl-D-tryptophyl)-3-(phenylmethyl)-, trimethylhydrazide, (3R)-', 'RC-1291;ONO-7643', 'ANAMORELIN [MI]', 'ONO-7643;Anamorelin', 'ANAMORELIN [WHO-DD]', 'SCHEMBL935751', 'CHEMBL2110579', 'DTXSID20179702', 'EX-A154', 'BCP06108', 'MFCD11973671', 'ONO-7643RC-1291', 's4980', 'AKOS030526752', 'CCG-269985', 'DB06645', 'NCGC00378854-01', 'AC-33703', 'AS-75284', 'HY-14734', 'NS00072505', 'Q20707542', ""(3R)-1-((2R)-2-((2-AMINO-2-METHYLPROPANOYL)AMINO)-3-(INDOL-3-YL)PROPANOYL)-3-BENZYL-N,N',N'-TRIMETHYLPIPERIDINE-3-CARBOHYDRAZIDE"", ""2-AMINO-N-[(2R)-1-[(3R)-3-BENZYL-3-(N,N',N'-TRIMETHYLHYDRAZINECARBONYL)PIPERIDIN-1-YL]-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YL]-2-METHYLPROPANAMIDE"", 'RC-1291; ONO-7643', 'Anamorelin', 'Anamorelin', '249921-19-5']"	546.331839	2.181160000000001	both	mcebio	pluskal_mce_1D2_H3_id
HVFLCNVBZFFHBT-ZKDACBOMSA-O	HVFLCNVBZFFHBT	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	cefepime	['cefepime', 'CHEBI:59349', 'cefepime(1+)', 'cefepime conjugate acid', 'Prestwick3_001118', 'BSPBio_001256', 'BPBio1_001381', 'CHEMBL388266', 'SCHEMBL12882206', 'DTXSID80872404', 'NCGC00017147-02', 'NCGC00017147-08', 'PD132809', 'AB00514683', '1-{[(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidin-1-ium', '1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium', '7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid', '123171-59-5', 'Cefepime (Dihydrochloride Monohydrate)', 'Cefepime hydrochloride', 'Cefepime HCl', 'Maxipime', 'cefepime dihydrochloride monohydrate', 'Cefepime dihydrochloride hydrate', 'Cefepime hydrochloride monohydrate', 'DTXSID7045603', 'CHEBI:31368', 'BMY-28142 2HCl.H2O', 'Cefepime chloride hydrochloride hydrate', 'CFPM', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrate;hydrochloride', 'Cefepime (as hydrochloride)', 'I8X1O0607P', 'NSC-760051', 'BMY 28142 2HCl.H2O', 'cefepime hydrochloride hydrate', '1-(((6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-methylpyrrolidinium chloride, 7(sup 2)-(Z)-(O-methyloxime), monohydrochloride, monohydrate', 'BMY-28142 DIHYDROCHLORIDE MONOHYDRATE', 'Cefepime In Plastic Container', 'UNII-I8X1O0607P', 'Cefepime hydrochloride [USAN:USP]', 'Maxipime (TN)', 'NCGC00017147-01', 'CAS-123171-59-5', 'Cefepime hydrochloride (USP)', 'CHEMBL1200962', 'DTXCID5025603', 'HY-B0616', 'Tox21_110801', 'BMY-28142 2HCL.H20', 'AKOS016340425', 'AC-6021', 'KS-1148', 'NSC 760051', 'Cefepime dihydrochloride hydrate (JP17)', 'D01157', 'A805020', 'CEFEPIME HYDROCHLORIDE (ARGININE FORMULATION)', '1-(((6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3- yl)methyl)-1-methylpyrrolidinium chloride, 7(2)-(Z)-(O-methyloxime) monohydrochloride monohydrate', '1-[[(6R,7R)-7-[[(2Z)-(2-Amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrrolidinium Inner Salt Dihydrochloride Monohydrate', '1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium chloride hydrochloride--water (1/1)', '7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid chloride hydrochloride--water (1/1)', 'Pyrrolidinium, 1-((7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-methyl-, chloride, monohydrochloride, monohydrate, (6R-(6alpha,7beta(Z)))-', 'Pyrrolidinium, 1-[[(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-, chloride, hydrochloride, hydrate (1:1:1:1)', 'cefepime', 'Cefepime (Dihydrochloride Monohydrate)', '123171-59-5']	481.132236	-0.3805199999999974	positive	mcebio	pluskal_mce_1D2_H3_id
CUIHSIWYWATEQL-UHFFFAOYSA-N	CUIHSIWYWATEQL	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Pazopanib	['Pazopanib', '444731-52-6', 'GW786034', '790713-33-6', 'pazopanibum', '5-((4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-yl)amino)-2-methylbenzenesulfonamide', 'GW 786034', 'UNII-7RN5DR86CK', '7RN5DR86CK', 'NSC-752782', 'DTXSID8048733', 'GW 78603', 'CHEBI:71219', 'indazolylpyrimidine 13', 'HSDB 8210', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide', 'GW-786034', 'DTXCID1028659', 'MFCD11616589', 'NSC 752782', 'NCGC00188865-01', '5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide', '5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide', 'Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)methylamino)-2-pyrimidinyl)amino)-2-methyl-', 'Pazopanib [INN]', '5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide', 'CAS-444731-52-6', 'Pazopanib [INN:BAN]', '5-[4-[(2,3-Dimethyl-2H-indazol-6-yl)-methyl-amino]-pyrimidin-2-ylamino]-2-methyl-benzenesulfonamide', 'Pazopanib- Bio-X', 'Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-', 'GW 786034B', 'Pazopanib (free base)', 'Kinome_3790', 'GW780604', 'PAZOPANIB [MI]', 'GW-780604', 'GW7 86034', 'PAZOPANIB [VANDF]', 'PAZOPANIB [WHO-DD]', 'PAZOPANIB [EMA EPAR]', '5-(4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-ylamino)-2-methylbenzenesulfonamide', '5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide', 'SCHEMBL588608', 'CHEMBL477772', 'GTPL5698', 'JMC514632 Compound 13', 'BDBM26474', 'cid_10113978', 'CUIHSIWYWATEQL-UHFFFAOYSA-N', 'BCPP000129', 'HMS3244C21', 'HMS3244C22', 'HMS3244D21', 'HMS3656L14', 'HMS3745G05', 'BCP01839', 'EX-A1241', 'Tox21_113174', 'NSC752782', 'NSC800839', 's3012', 'AKOS005145819', 'Tox21_113174_1', 'AC-8522', 'BCP9001053', 'CCG-265010', 'CS-0269', 'DB06589', 'NSC-800839', 'SB17290', 'NCGC00188865-02', 'NCGC00188865-03', 'NCGC00188865-10', '5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide', 'AS-11066', 'BD164238', 'HY-10208', 'AM20090659', 'NS00070516', 'SW218082-3', 'EN300-57325', 'A19406', 'P-6706', 'AB01273967-01', 'AB01273967-02', 'AB01273967_05', 'AB01273967_06', 'A839572', 'AR-270/43507999', 'Q-101400', 'Q7157043', 'BRD-K74514084-003-02-7', 'Z1541638525', '5-(3-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)phenylamino)-2-methylbenzenesulfonamide', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzenesulfonamide', '5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide', '5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide', '5-[[4-[(2,3-dimethyl-6-indazolyl)-methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide', 'Pazopanib (GW-786034)', 'FT-0659928', 'FT-0684794', 'Pazopanib', 'Pazopanib', '444731-52-6']	437.163394	0.97075	positive	mcebio	pluskal_mce_1D2_H3_id
MDCUMTGKKLOMCW-MQDUZHDNSA-N	MDCUMTGKKLOMCW	CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C12	CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12	Pseudoprotodioscin	['Pseudoprotodioscin', '102115-79-7', 'beta-D-Glucopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)furosta-5,20(22)-dien-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]-', 'EX-A3794', 'MFCD32004656', 's9067', 'AKOS037647911', 'CCG-270614', 'AC-34849', 'AS-75268', '1ST158093', 'Q-100962', '(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,8S,9S,12S,13R)-16-{[(2R,3R,4S,5S,6R)-4-HYDROXY-6-(HYDROXYMETHYL)-3,5-BIS({[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY})OXAN-2-YL]OXY}-7,9,13-TRIMETHYL-5-OXAPENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOSA-6,18-DIEN-6-YL]-2-METHYLBUTOXY]-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', 'Pseudoprotodioscin', 'Pseudoprotodioscin', '102115-79-7']	1030.53486	-1.030399999999986	both	mcebio	pluskal_mce_1D2_H3_id
GZKLJWGUPQBVJQ-UHFFFAOYSA-N	GZKLJWGUPQBVJQ	O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2cc(Cl)cc3)CC1	O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2cc(Cl)cc3)CC1	SERTINDOLE	"['SERTINDOLE', '106516-24-9', 'SerLect', 'Serdolect', 'Sertindol', 'Lu 23-174', 'Sertindolum', 'Sertindol [INN-Spanish]', 'Sertindolum [INN-Latin]', 'zerdol', 'Lu-23-174', '1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one', '1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one', 'GVV4Z879SP', 'CHEMBL12713', 'CHEBI:9122', 'DTXSID6048967', 'MFCD00867749', '1-(2-(4-(5-Chloro-1-(4-fluorophenyl)-1H-indol-3-yl)piperidin-1-yl)ethyl)imidazolidin-2-one', '1-(2-(4-(5-Chloro-1-(p-fluorophenyl)indol-3-yl)piperidino)ethyl)-2-imidazolidinone', '1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one', 'NCGC00181782-01', 'NCGC00181782-02', '1-[2-[4-[5-chloro-1-(4-fluorophenyl)-1h-indol-3-yl]-1-piperidinyl]ethyl]-2-imidazolidinone', '2-Imidazolidinone, 1-(2-(4-(5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl)-1-piperidinyl)ethyl)-', 'DTXCID3028893', '1-(2-{4-[5-Chloro-1-(p-fluorophenyl)indol-3-yl]piperidino}ethyl)-2-imidazolidinone', '2-Imidazolidinone, 1-[2-[4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]-1-piperidinyl]ethyl]-', 'SerLect (TN)', 'CAS-106516-24-9', 'Sertindole (USAN/INN)', 'UNII-GVV4Z879SP', 'Sertindole [USAN:INN:BAN]', '1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]-1-piperidinyl}ethyl)-2-imidazolidinone', '1-(2-(4-(5-Chloro-1-(4-fluorophenyl)-1H-indole-3-yl)-1-piperidinyl)ethyl)-2-imidazolidinone', 'PS35 - Sertindole', 'SERTINDOLE [MI]', 'SERTINDOLE [INN]', 'SERTINDOLE [USAN]', 'SERTINDOLE [VANDF]', 'GTPL98', 'S-1991', 'SERTINDOLE [MART.]', 'SERTINDOLE [WHO-DD]', 'MLS003899237', 'SCHEMBL112092', 'EX-A883', 'HMS3713P22', 'BCP27121', 'Sertindole, >=97.5% (HPLC)', 'Tox21_113408', 'Tox21_113421', 'BDBM50001786', 'PDSP1_001561', 'PDSP2_001545', 'AKOS015962616', 'Tox21_113421_1', 'CCG-220640', 'DB06144', '5-chloro-1-(4-fluorophenyl)-3-[1-[2-(2-imidazolidinon-1-yl)ethyl]-4-piperidyl]-1H-indole', 'NCGC00181782-03', 'AC-32937', 'AS-56243', 'HY-14543', 'SMR002204118', 'NS00005623', 'S0942', 'C07567', 'D00561', 'EN300-19767761', 'L001396', 'Q418050', 'SR-01000872708', 'J-001604', 'SR-01000872708-1', ""5-Chloro-1-(4'-fluorophenyl)-3-(1-(2-(2imidazolidinon-1-yl)ethyl)-4-piperidyl)-1H-indole"", ""5-Chloro-1-(4'-fluorophenyl)-3-(1-(2-imidazolidinon-1-ylethyl)-4-piperidyl)-1H-indole"", '1-(2-{4-[5-CHLORO-1-(4-FLUORO-PHENYL)-1H-INDOL-3-YL]-PIPERIDIN-1-YL}-ETHYL)-IMIDAZOLIDIN-2-ONE', '1-(2-(4-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl)-ethyl)-imidazolidin-2-one', 'FT-0674562', 'SERTINDOLE', 'Sertindole', '106516-24-9']"	440.177917	3.9544600000000014	positive	mcebio	pluskal_mce_1D2_H3_id
HOEVRHHMDJKUMZ-UHFFFAOYSA-N	HOEVRHHMDJKUMZ	COc1c(O)c(OC)c2oc(=O)ccc2c1	COc1c(O)c(OC)c2oc(=O)ccc2c1	Isofraxidin	['Isofraxidin', '486-21-5', '7-hydroxy-6,8-dimethoxychromen-2-one', 'Phytodolor', '7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one', '2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-', '6,8-Dimethoxyumbelliferone', '7-hydroxy-6,8-dimethoxy-2H-chromen-2-one', 'NSC-324637', 'CHEBI:81121', '304915F056', 'Umbelliferone, 6,8-dimethoxy-', 'Coumarin, 7-hydroxy-6,8-dimethoxy-', 'NSC 324637', 'BRN 0202652', 'Calycanthogenol', '6,8-dimethoxy-7-hydroxycoumarin', '7-Hydroxy-6,8-dimethoxycoumarin', 'Isofraxidin ,(S)', 'UNII-304915F056', '5-18-04-00332 (Beilstein Handbook Reference)', 'CHEMBL451518', 'SCHEMBL3924718', 'Isofraxidin, analytical standard', 'DTXSID70197557', 'HY-N0774', 'MFCD00221757', 'NSC324637', 's9240', 'ISOFRAXIDIN B814484K143', 'AKOS000278010', 'AC-8051', 'CCG-266730', 'BS-42209', '1ST000535', 'DB-050272', 'CS-0009797', 'NS00134341', 'C17480', 'A827571', '7-hydroxy-6,8-dimethoxy-chromen-2-one;Isofraxidin', 'Q-100542', 'Q15426264', 'Isofraxidin7-hydroxy-6,8-dimethoxychromen-2-one; 6,8-Dimethoxyumbelliferone; 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one', 'FT-0688350', 'FT-0698467', 'Isofraxidin', 'Isofraxidin', '486-21-5']	222.052823	0.6000399999999999	both	mcebio	pluskal_mce_1D2_H3_id
WJEOLQLKVOPQFV-UHFFFAOYSA-N	WJEOLQLKVOPQFV	Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Masitinib	['Masitinib', '790299-79-5', 'AB1010', 'Masatinib', 'Masitinib (AB1010)', 'AB-1010', 'Masitinib [INN]', 'AB 1010', 'masican', 'Kinavet', 'Masiviera', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-thiazolyl]amino]phenyl]benzamide', 'N-(4-Methyl-3-((4-(pyridin-3-yl)thiazol-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'M59NC4E26P', 'N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide', 'CHEMBL1908391', 'CHEBI:63450', 'Masitinib (INN)', 'MFCD09954132', '4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)benzamide', '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide', 'N-(4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', '4-((4-Methylpiperazin-1-yl)methyl)-N-(4-methyl-3-((4-(pyridin-3-yl)-1,3-thiazol-2-yl)amino)phenyl)benzamide', 'Kinavet CA-1', 'masitinib methanesulfonate', 'UNII-M59NC4E26P', 'Mastinib', '4-((4-METHYLPIPERAZIN-1-YL)METHYL)-N-(4-METHYL-3-((4-PYRIDIN-3-YL-1,3-THIAZOL-2-YL)AMINO)PHENYL)BENZAMIDE', 'G65', 'MASITINIB [MI]', 'MASITINIB [MART.]', 'MASITINIB [WHO-DD]', 'MLS006010167', 'Masican (proposed trade name)', 'SCHEMBL717239', 'GTPL5656', 'EX-A080', 'WJEOLQLKVOPQFV-UHFFFAOYSA-N', 'DTXSID001000207', 'HMS3244J04', 'HMS3244J08', 'HMS3244J12', 'HMS3295G03', 'HMS3654I13', 'HMS3884E03', 'AMY14908', 'BCP01820', 'BDBM50355495', 'NSC755400', 'NSC800789', 's1064', 'AKOS005146325', 'AC-1908', 'BCP9000897', 'CCG-269680', 'CS-0134', 'DB11526', 'GS-6164', 'NSC-755400', 'NSC-800789', 'SB14844', 'NCGC00241103-01', 'NCGC00241103-03', 'NCGC00241103-04', 'NCGC00241103-06', 'NCGC00241103-09', '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)thiazol-2-yl]amino]phenyl]benzamide', 'AC-30632', 'HY-10209', 'SMR004701275', 'SY259010', 'NS00072058', 'SW219247-1', 'D10229', 'AB01274735-01', 'AB01274735_02', 'A839556', 'Q-201339', 'Q1907109', 'BRD-K71035033-001-01-4', '4-(4-Methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino) -phenyl]-benzamide', '4-(4-Methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-phenyl]-benzamide', '4-[(4-Methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2(3H)-ylidene]amino}phenyl)benzamide', 'N-[4-Methyl-3-[[4-(3-Pyridyl)-2-thiazolyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide', 'FT-0652399', 'EC-000.2316', 'Masitinib', 'Masitinib', '790299-79-5']	498.220181	3.5708400000000022	both	mcebio	pluskal_mce_1D2_H4_id
YJYPHIXNFHFHND-UHFFFAOYSA-N	YJYPHIXNFHFHND	COc1cc2c(CCNC(C)=O)cccc2cc1	COc1cc2c(CCNC(C)=O)cccc2cc1	Agomelatine	['Agomelatine', '138112-76-2', 'Thymanax', 'Valdoxan', 'N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide', 'S20098', 'S-20098', 'Agomelatine [INN]', 'AGO-178', 'S 20098', 'Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]-', 'N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide', 'N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide', 'MFCD00916659', 'N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide', 'CHEMBL10878', 'DTXSID3057642', '137R1N49AD', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide', 'Agomelatine (INN)', 'NCGC00253646-01', 'Melitor', 'N-[2-(7-methoxy-1-naphthyl)ethyl]acetamide', 'AGO 178', 'Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide', 'Valdoxan (TN)', 'AGO178', 'N-[2-(7-Methoxynaphth-1-Yl)Ethyl]Acetamide', 'SR-01000944938', 'Agomelatine [INN:BAN]', 'AGO178C', 'UNII-137R1N49AD', 'AWY', 'Agomelatine- Bio-X', 'AGOMELATINE [MI]', 'AGOMELATINE [MART.]', 'AGOMELATINE [WHO-DD]', 'GTPL198', 'MLS006011913', 'SCHEMBL114476', 'AGOMELATINE [EMA EPAR]', 'DTXCID4031431', 'Agomelatine, >=98% (HPLC)', 'CHEBI:134990', 'BCPP000421', 'HMS3604N09', 'HMS3648G18', 'HMS3654B07', 'HMS3884A07', 'BCP02084', 'Tox21_113772', 'BDBM50035179', 'PDSP1_001305', 'PDSP1_001784', 'PDSP2_001289', 'PDSP2_001767', 's1243', 'AKOS005145681', 'AC-3395', 'BCP9000250', 'CCG-221950', 'CS-0740', 'DB06594', 'KS-1247', 'SB19508', 'NCGC00253646-10', 'BA167079', 'HY-17038', 'SMR002530056', 'SY053050', 'AM20090763', 'CAS-138112-76-2', 'FT-0657383', 'NS00007664', 'SW219177-1', 'A19445', 'D02578', 'AB01274769-01', 'AB01274769_02', 'EN300-7405421', 'L000528', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide', 'Q395229', 'Q-102507', 'SR-01000944938-1', 'SR-01000944938-3', 'F0001-2383', '(4-Chlorophenyl)-[(9H-fluoren-9-ylmethoxycarbonylamino)]-aceticacid', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide(Agomelatine)', 'Agomelatine-[d4]', 'BBL029084', 'STL237728', 'Agomelatine', 'Agomelatine', '138112-76-2']	243.125929	1.58146	positive	mcebio	pluskal_mce_1D2_H4_id
QZKGUNQLVFEEBA-UHFFFAOYSA-N	QZKGUNQLVFEEBA	CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1	CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1	80259-18-3	['80259-18-3', 'N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine', 'JP1302', 'N-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine', 'GNF-PF-3427', 'TCMDC-123912', 'N-(4-(4-methylpiperazin-1-yl)phenyl)acridin-9-amine', 'JP 1302', 'JP-1302', 'MMV006172', 'CHEMBL106525', '9-Acridinamine, N-(4-(4-methyl-1-piperazinyl)phenyl)-', 'N-[4-(4-Methyl-1-piperazinyl)phenyl]-9-acridinamine', 'Acridin-9-yl-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine', 'BRN 5117597', 'N-[4-(4-Methyl-1-piperazinyl)phenyl]-9-acridinamine dihydrochloride', '9-Acridinamine, N-[4-(4-methyl-1-piperazinyl)phenyl]-', 'CBDivE_004989', 'GTPL3930', 'SCHEMBL1664525', 'DTXSID70230190', 'HMS3428A01', 'HMS3742A17', 'HMS3745E15', 'BCP29870', 'BDBM50196135', 'NSC766452', 'STK746950', 'AKOS001483137', 'HY-103213A', 'JP1302;JP 1302', 'NSC-766452', 'NCGC00167823-01', 'NCGC00167823-02', 'NCGC00167823-03', 'TS-08292', 'DB-199241', 'CS-0109018', 'G68249', 'Acridin-9-yl-[4-(4-methylpiperazin-1-yl)-phenyl]amine', 'Acridine, 9-[4-(4-methylpiperazin-1-yl)phenylamino]-', 'Acridin-9-yl-[4-(4-methylpiperazin-1 -yl)-phenyl]amine', 'N-(9-ACRIDINYL)-N-[4-(4-METHYLPIPERAZINO)PHENYL]AMINE', 'N-[4-(4-Methylpiperazino)phenyl]acridine-9-amine', '1259314-65-2', 'JP1302 dihydrochloride', 'JP 1302 DIHYDROCHLORIDE', 'N-(4-(4-Methylpiperazin-1-yl)phenyl)acridin-9-amine dihydrochloride', 'JP-1302 HCl', 'N-[4-(4-methylpiperazin-1-yl)phenyl]acridin-9-amine;dihydrochloride', 'JP-1302 2HCl', 'BCP29869', 'AKOS024457230', 'MS-27932', 'HY-103213', 'CS-0025304', 'F77820', 'JP1302 2HCl;JP1302 dihydrochloride;JP-1302 dihydrochloride', 'N-[4-(4-methyl-1-piperazinyl)phenyl]-9-acridinaminedihydrochloride', '80259-18-3', 'JP1302 dihydrochloride', '1259314-65-2']	368.200097	2.884730000000001	both	mcebio	pluskal_mce_1D2_H4_id
UZWDCWONPYILKI-UHFFFAOYSA-N	UZWDCWONPYILKI	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cc2)CC1	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cc2)CC1	Abemaciclib	['Abemaciclib', '1231929-97-7', 'LY2835219', 'Verzenio', 'LY2835219 free base', 'LY-2835219', 'UNII-60UAB198HK', 'Verzenios', 'N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine', '60UAB198HK', 'LY 2835219', 'HY-16297A', 'CS-1230', 'N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine', 'Abemaciclib (ly2835219)', 'LY2835219 free base (Abemaciclib)', '2-Pyrimidinamine, N-(5-((4-ethyl-1-piperazinyl)methyl)-2-pyridinyl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)', 'LY 2835210', '5-(4-ethylpiperazin-1-ylmethyl)pyridin-2-yl)-(5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzimidazol-5-yl)pyrimidin-2-yl)amine', '5-(4-ethylpiperazin-1-ylmethyl)pyridin-2-yl)-(5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzoimidazol-5-yl)pyrimidin-2-yl)amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-1,3-benzodiazol-5-yl)pyrimidin-2-amine', '2-Pyrimidinamine, N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-', 'N-{5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine', 'LY2835219 (free base)', 'Abemaciclib [USAN:INN]', 'abemaciclibum', 'rimidin-2-amine', 'C27H32F2N8', 'Verzenio (TN)', '6ZV', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine', 'CDK4/6 dual inhibitor', 'LY2835210', 'ABEMACICLIB [MI]', 'ABEMACICLIB [INN]', 'ABEMACICLIB [JAN]', 'Abemaciclib (JAN/USAN)', 'ABEMACICLIB [USAN]', 'ABEMACICLIB [WHO-DD]', 'GTPL7382', 'SCHEMBL2487229', 'CHEMBL3301610', 'ABEMACICLIB [ORANGE BOOK]', 'DTXSID20673119', 'EX-A521', 'L01XE50', 'LY 2835219 (free base)', 'UZWDCWONPYILKI-UHFFFAOYSA-N', 'HMS3673I05', 'BCP13079', 'EX-A1588', 'BDBM50110183', 'MFCD22665744', 'NSC768073', 'NSC783671', 's5716', '1231929-97-7, Verzenio,', 'AKOS025404907', 'CCG-269750', 'DB12001', 'NSC-768073', 'NSC-783671', 'SB16476', 'NCGC00351599-02', 'NCGC00351599-06', 'AC-30666', 'AS-10230', 'LY2835219 Ms salt, Abemaciclib Ms salt', 'NS00072970', 'D10688', 'EN300-7406007', 'J-690083', 'Q23901483', '[5-(4-ethyl-piperazin-1-ylmethyl)-pyridin-2-yl]-[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine', 'N-(5-((4-Ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)pyrimidin-2-amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl]pyrimidin-2-amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py', 'DA-33422', 'FT-0700134', 'A12989', '2-Pyrimidinamine,N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-', '1231930-82-7', 'Abemaciclib (methanesulfonate)', 'Abemaciclib mesylate', 'Abemaciclib methanesulfonate', 'LY2835219 Mesylate', 'N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine methanesulfonate', 'LY-2835219 methanesulfonate', 'LY2835219(Abemaciclib)', 'KKT462Q807', '2-Pyrimidinamine, N-(5-((4-ethyl-1-piperazinyl)methyl)-2-pyridinyl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)-, methanesulfonate (1:1)', 'UNII-KKT462Q807', 'LY2835219 (methanesulfonate)', '2-Pyrimidinamine, N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-, methanesulfonate (1:1)', 'ABEMACICLIB MESILATE', 'LY-2835219 Mesylate', 'SCHEMBL3447033', 'C28H36F2N8O3S', 'CHEMBL4290012', 'DTXSID90856159', 'HMS3653K13', 'HMS3750M19', 'BCP07762', 'abemaciclib mesylate (LY2835219)', 'MFCD25562906', 's7158', 'ABEMACICLIB MESILATE [WHO-DD]', 'AKOS025404843', 'CCG-264735', 'CS-1229', 'SB16477', 'AC-30123', 'AS-17064', 'DA-35180', 'HY-16297', 'N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;methanesulfonic acid', 'FT-0751155', 'SW219405-1', 'A16386', 'Q27282313', 'Methanesulfonic acid--N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine (1/1)', 'N-(5-((4-Ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine meth', 'Abemaciclib', 'Abemaciclib (methanesulfonate)', '1231930-82-7']	506.271799	3.2578400000000016	positive	mcebio	pluskal_mce_1D2_H4_id
DVWSXZIHSUZZKJ-YSTUJMKBSA-N	DVWSXZIHSUZZKJ	CCC=CCC=CCC=CCCCCCCCC(=O)OC	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC	METHYL LINOLENATE	['METHYL LINOLENATE', '301-00-8', 'Linolenic acid, methyl ester', 'Methyl alpha-linolenate', 'methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate', 'Linolenic acid methyl ester', 'Methyl all-cis-9,12,15-octadecatrienoate', 'alpha-Linolenic acid methyl ester', '9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z)-', 'Methyl .alpha.-linolenate', 'Linolenic acid-methyl ester', 'DTXSID5041560', 'Methyl cis,cis,cis-octadec-9,12,15-trienoate', '0S1NS923K6', 'Methyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate', 'MFCD00135851', 'NSC-607759', '9Z,12Z,15Z-Octadecatrienoic acid methyl ester', 'Linolenic acid-methyl ester 10 microg/mL in Acetonitrile', 'cis,cis,cis-9,12,15-Octadecatrienoic acid, methyl ester', '(Z,Z,Z)-9,12,15-OCTADECATRIENOIC ACID METHYL ESTER', 'Methyllinolenate', 'UNII-0S1NS923K6', 'EINECS 206-102-3', 'NSC 607759', 'Methyl cis,cis,cis-9,12,15-octadecatrienoate', 'AI3-26935', 'Methyl linolenate, .alpha.', 'SCHEMBL55951', 'Methyl linolenate, tech grade', 'CHEMBL1172198', 'DTXCID3021560', 'CHEBI:133634', 'METHYL LINOLENATE [USP-RS]', 'Methyl linolenate, >=99% (GC)', 'Tox21_303764', 'NSC607759', 'Methyl linolenate, analytical standard', 'AKOS030526132', 'CS-5627', 'methyl (9Z,12Z,15Z)-octadecatrienoate', 'NCGC00357264-01', 'AC-33780', 'AS-56871', 'CAS-301-00-8', 'HY-21268', '.ALPHA.-LINOLENIC ACID METHYL ESTER', 'FEMA NO. 3411, METHYL LINOLENATE-', 'L0051', 'NS00012941', 'S0324', 'Methyl linolenate, technical, 70-80% (GC)', 'D91234', 'A912782', '0FE5A6DF-F28B-4F68-A34B-F46CBC4F91AD', '[Z,Z,Z]-9,12,15-Octadecadienoic acid methyl ester', 'Methyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate #', 'Q27237155', '(Z,Z,Z)-9,12,15-Octadecatrienoic acid, methyl ester', 'cis-9,cis-12,cis-15 Octadecadienoic acid methyl ester', 'METHYL CIS,CIS,CIS-OCTADECA-9,12,15-TRIENOATE', 'Octadecatrienoic acid methylester, 9,12,15-(Z,Z,Z)-', 'cis,cis,cis-octadeca-9,12,15-trienoic acid methyl ester', 'Methyl linolenate, United States Pharmacopeia (USP) Reference Standard', '7361-80-0', 'Linolenic acid methyl', 'methyl (Z)-linolenate', '9,?12,?15-?Octadecatrienoic acid methyl ester', 'METHYL LINOLENATE', 'Methyl linolenate', '301-00-8']	292.24023	5.748900000000005	missing	mcebio	pluskal_mce_1D2_H4_id
YQNWZWMKLDQSAC-UHFFFAOYSA-N	YQNWZWMKLDQSAC	Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1	Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1	VORTIOXETINE	['VORTIOXETINE', '508233-74-7', '1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine', 'Lu AA21004', '1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine', 'Vortioxetine free base', 'vortioxetina', 'vortioxetinum', 'UNII-3O2K1S3WQV', '3O2K1S3WQV', 'LuAA21004', 'Lu-AA21004', 'Vortioxetine [USAN]', '1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine', 'CHEBI:76016', 'Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-', 'Vortioxetine (Lu AA21004)', 'HSDB 8250', '508233-74-7 (free base)', 'Piperazine, 1-(2-((2,4-dimethylphenyl)thio)phenyl)-', 'Vortioxetine (USAN)', 'Brintellix (TN)', '1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine', '1-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine', '1-[2-(2,4-dimethyl-phenylsulfanyl)-phenyl]-piperazine', 'CHEMBL2204360', 'Lu AA 21004', '1-(2-((2,4-Dimethylphenyl)sulfanyl)phenyl}piperazine', 'Vortioxetine [USAN:INN]', 'Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine; Lu AA 21004; Vortioxetine', 'PS37 - Vortioxetine', 'VORTIOXETINE [MI]', 'VORTIOXETINE [INN]', 'VORTIOXETINE [VANDF]', 'Vortioxetine, Lu AA21004', 'SCHEMBL236115', 'VORTIOXETINE [WHO-DD]', 'GTPL7351', 'CHEMBL2104993', 'DTXSID80965062', 'N06AX26', 'YQNWZWMKLDQSAC-UHFFFAOYSA-N', 'HMS3886M08', 'AMY38899', 'BCP05996', 'BDBM50400902', 's5506', 'AKOS016008748', 'CCG-229998', 'CS-1471', 'DB09068', 'GG-0052', 'SB16506', 'compound 5m [PMID: 21486038]', 'NCGC00386237-08', 'AC-27648', 'HY-15414', 'NS00068019', 'D10184', 'EN300-746942', 'A853366', 'AR-270/43507985', 'Q3563148', '1-[2-(2,4-Dimethylphenylsulfanyl)-phenyl]piperazine', 'Lu AA 21004 pound>>LuAA21004 pound>> Lu-AA21004 pound>> Lu AA21004 pound>> AA21004', 'VTX', '1-[2-[(2,4-Dimethylphenyl)thio]phenyl]piperazine', 'MFCD22380814', 'STL483777', 'DA-42264', 'FT-0686961', '1-(2-((2,4-DIMETHYLPHENYL)THIO)PHENYL)PIPERAZINE HYDROCHLRIDE', 'VORTIOXETINE', 'Vortioxetine', '508233-74-7']	298.15037	3.158190000000001	positive	mcebio	pluskal_mce_1D2_H4_id
CEMAWMOMDPGJMB-UHFFFAOYSA-N	CEMAWMOMDPGJMB	C=CCOc1ccccc1OCC(O)CNC(C)C	C=CCOc1ccccc1OCC(O)CNC(C)C	oxprenolol	['oxprenolol', '6452-71-7', 'dl-Oxprenolol', 'Coretal', '(+-)-Oxprenolol', 'Osprenololo [DCIT]', 'Oxprenololum', 'Oxprenololum [INN-Latin]', '1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)-2-propanol', '1-(Isopropylamino)-2-hydroxy-3-(o-(allyloxy)phenoxy)propane', 'Oxprenolol (INN)', '(1)-1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol', '(+/-)-oxprenolol', '1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol', 'CHEMBL546', '1-((1-Methylethyl)amino)-3-(2-(2-propenyloxy)phenoxy)-2-propanol', '2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyloxy)phenoxy]-', '519MXN9YZR', '2-Propanol, 1-(2-allyloxyphenoxy)-3-(isopropylamino)-', '2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyloxy)phenoxy)-', 'Osprenololo', 'Trasacor', 'OXPRENOLOL [INN]', '1-[(1-Methylethyl)amino]-3-[2-(2-propenyloxy)phenoxy]-2-propanol', 'Oxprenolol [INN:BAN]', 'Oxprenolol, dl-', '1-(2-Allyloxy-phenoxy)-3-isopropylamino-propan-2-ol', '(+)-1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol', '1-(Isopropylamino)-2-hydroxy-3-[o-(allyloxy)phenoxy]propane', '{2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}(propan-2-yl)amine', '1-[2-(prop-2-en-1-yloxy)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol', 'Oxprenolol (TN)', 'Trasicor 80', 'CCRIS 4201', 'EINECS 229-257-9', 'EINECS 245-359-6', 'Coretal (*hydrochloride*)', 'Laracor (*hydrochloride*)', 'UNII-519MXN9YZR', 'Trasacor (*hydrochloride*)', 'Trasicor (*hydrochloride*)', 'Slow-Pren (*hydrochloride*)', '()-Oxprenolol', '1-[2-(Allyloxy)phenoxy]-3-(isopropylamino)-2-propanol', 'Oxprenolol Ba 39089 (*hydrochloride*)', 'OXPRENOLOL [MI]', 'Prestwick0_001057', 'Prestwick1_001057', 'Prestwick2_001057', 'Prestwick3_001057', 'OXPRENOLOL [WHO-DD]', 'SCHEMBL16310', 'BSPBio_001014', 'SPBio_002937', 'BPBio1_001116', 'GTPL7255', 'DTXSID1043835', 'CHEBI:91704', 'HY-B1486A', 'BDBM50240370', 'DB01580', 'AB00514712', 'CS-0013720', 'NS00000536', 'D08318', 'AB00514712_07', 'EN300-18552821', 'L013416', 'Q425963', '1-(2-allyloxyphenoxy)-3-(iso-propylamino)-2-propanol', '1-(2-allyloxyphenoxy)-3-(isopropylamino)propan-2-ol', 'BRD-A43671941-003-03-6', '1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol', '1-[2-(Allyloxy)phenoxy]-3-(isopropylamino)-2-propanol #', '1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)-2-propanol', '2-PROPANOL, 1-(O-ALLYLOXYPHENOXY)-3-ISOPROPYLAMINO-', '1-(2-Allyloxy-phenoxy)-3-isopropylamino-propan-2-ol (Oxprenolol)', '1-(2-Allyloxy-phenoxy)-3-isopropylamino-propan-2-ol(oxprenolol)', '2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyloxy)phenoxy]-, (+/-)', '22972-96-9', 'Ciba 39089Ba', '(+)-1-[(1-Methylethyl)amino]-3-[2-(2-propenyloxy)phenoxy]-2-propanol', '6452-73-9', 'Oxprenolol (hydrochloride)', 'Oxprenolol hydrochloride', 'Trasicor', 'Oxprenolol HCl', 'Evinrozit', 'Ranidrox', 'Rixiprol', 'Oxprenolol.HCl', 'Ba-39089', 'F4XSI7SNIU', '2-Propanol, 1-(o-allyloxyphenoxy)-3-isopropylamino-, hydrochloride', 'BA-39,089', 'DTXSID5021093', '1-(o-Allyloxyphenoxy)-3-isopropylamino-2-propanol hydrochloride', '1-(2-(Allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol hydrochloride', '1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol;hydrochloride', 'Secondafil', 'Vrachor', 'Flecor', 'Slow-Trasicor', 'DTXCID001093', '(+/-)-Oxprenolol (hydrochloride)', 'Oxiprenolol hydrochloride', 'dl-Alprenolol hydrochloride', 'CCRIS 1097', '(+/-)-Ba 39089', 'UNII-F4XSI7SNIU', 'C-39089-Ba', 'EINECS 229-260-5', 'EINECS 245-358-0', 'Ba 39089', '(+-)-BA 39089', 'Okuspurecol (TN)', 'Oxprenolol hydrochloride [USAN:USP:JAN]', 'dl-1-(2-Allylphenoxy)-3-isopropylaminopropan-2-ol hydrochloride', 'NCGC00016675-01', '2-(o-Allyloxyphenoxy)-2-hydroxy-N-isopropyl-1-propylamine hydrochloride', '2-Propanol, 1-(o-(allyloxy)phenoxy)-3-(isopropylamino)-, hydrochloride, (+-)-', 'CAS-6452-73-9', '2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyloxy)phenoxy)-, hydrochloride', '2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyloxy)phenoxy)-, hydrochloride, (+-)-', 'MLS002154132', 'SCHEMBL123517', '()-Oxprenolol (hydrochloride)', 'CHEMBL1200745', 'HMS1571C16', 'HY-B1486', 'Tox21_110556', 'MFCD00058008', 'OXPRENOLOL HYDROCHLORIDE [MI]', 'Oxprenolol hydrochloride (JP17/USP)', 'OXPRENOLOL HYDROCHLORIDE [JAN]', '(1)-(3-(2-(Allyloxy)phenoxy)-2-hydroxypropyl)isopropylammonium chloride', 'AKOS015994696', 'Tox21_110556_1', 'CCG-221057', 'KS-1152', 'OXPRENOLOL HYDROCHLORIDE [USAN]', '1-[(1-methylethyl)amino]-3-{[2-(prop-2-en-1-yloxy)phenyl]oxy}propan-2-ol hydrochloride', 'NCGC00179342-03', 'OXPRENOLOL HYDROCHLORIDE [USP-RS]', 'OXPRENOLOL HYDROCHLORIDE [WHO-DD]', '()-Ba 39089', '22972-97-0', 'SMR001233439', 'DB-054683', 'CS-0013185', 'FT-0630349', 'SW219956-1', 'OXPRENOLOL HYDROCHLORIDE [EP IMPURITY]', 'OXPRENOLOL HYDROCHLORIDE [ORANGE BOOK]', 'D01806', 'OXPRENOLOL HYDROCHLORIDE [USP IMPURITY]', 'OXPRENOLOL HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000841263', 'SR-01000841263-2', 'Q27277643', 'Oxprenolol Hydrochloride 1.0 mg/ml in Methanol (as free base)', '1-(2-(ALLYLOXY)PHENOXY)-3-(ISOPROPYLAMINO)PROPAN-2-OL HCL', '1-(Isopropylamino)-2-hydroxy-3-[o-(allyloxy)phenoxy]propane Hydrochloride', '1-[(1-Methylethyl)amino]-3-[2-(2-propen-1-yloxy)phenoxy]-2-propanol Hydrochloride', '1-[(1-Methylethyl)amino]-3-[2-(2-propenyloxy)phenoxy]-2-propanol hydrochloride', '2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propen-1-yloxy)phenoxy]-, hydrochloride (1:1)', 'oxprenolol', 'Oxprenolol (hydrochloride)', '6452-73-9']	265.167794	1.06428	positive	mcebio	pluskal_mce_1D2_H4_id
HKVAMNSJSFKALM-GKUWKFKPSA-N	HKVAMNSJSFKALM	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	001, RAD	['001, RAD', '40-O-(2-hydroxyethyl)-rapamycin', '40-O-(2-Hydroxyethyl)rapamycin', 'Afinitor', 'Certican', 'Everolimus', 'RAD', 'RAD 001', 'RAD, SDZ', 'RAD001', 'SDZ RAD', 'SDZ-RAD', 'Zortress', '159351-69-6', 'Votubia', '42-O-(2-Hydroxyethyl)rapamycin', 'RAD-001', 'everolimusum', 'CHEBI:68478', 'Afinitor Disperz', 'Rapamycin, 42-O-(2-hydroxyethyl)-', '9HW64Q8G6G', 'DTXSID0040599', 'XIENCE V', 'RAD 666', 'RAD-666', 'UNII-9HW64Q8G6G', 'DTXCID8020599', 'HSDB 8255', 'Everolimus (INN)', 'NSC733504', 'NCGC00167512-01', 'Everolimus (RAD001)', 'EVEROLIMUS [INN]', 'EVEROLIMUS (MART.)', 'EVEROLIMUS [MART.]', 'EVEROLIMUS (USP-RS)', 'EVEROLIMUS [USP-RS]', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.0(sup 4,9))hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', 'EVEROLIMUS (EP MONOGRAPH)', 'EVEROLIMUS [EP MONOGRAPH]', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', 'Everolimus [USAN]', 'AfinitorDisperz', '42-O-(2-Hydroxy)ethyl rapamycin', 'Everolimus tablets', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-12-((2R)-1-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)propan-2-yl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.0(4,9))hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-((2R)-1-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)propan-2-yl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido(2,1-c)(1,4)oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', 'EVE - Everolimus', 'EVEROLIMUS [MI]', 'EVEROLIMUS [JAN]', 'EVEROLIMUS [VANDF]', 'SCHEMBL4378', 'EVEROLIMUS [WHO-DD]', 'EVEROLIMUS [EMA EPAR]', 'Everolimus [USAN:INN:BAN]', 'NVP-RAD-001', 'Everolimus, analytical standard', 'GTPL5889', 'RAD-001C', 'CHEMBL1908360', 'EVEROLIMUS [ORANGE BOOK]', 'L01XE10', 'L04AA18', 'Everolimus; RAD001; SDZ-RAD', 'HKVAMNSJSFKALM-GKUWKFKPSA-N', '42-O-(2-Hydroxyethyl)-rapamycin', 'EX-A2057', 'Tox21_112510', 'BDBM50088378', 'AKOS015850977', 'CS-0064', 'DB01590', 'AS-16971', 'HY-10218', 'CAS-159351-69-6', 'Q421052', 'Q-101413', 'BRD-K13514097-001-01-2', 'BRD-K13514097-001-05-3', 'dihydroxy-[(1R)-2-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxy-cyclohexyl]-1-methyl-ethyl]-dimethoxy-hexamethyl-[?]pentone', 'SDZRAD', 'Everolimus - RAD001', 'NVP-RAD001', 'RAD001; SDZ-RAD', '001, RAD', 'Everolimus', '159351-69-6']	957.581356	6.197200000000008	both	mcebio	pluskal_mce_1D2_H4_id
ASOADIZOVZTJSR-UHFFFAOYSA-N	ASOADIZOVZTJSR	Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl	Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl	Opicapone	['Opicapone', '923287-50-7', 'ongentys', 'BIA 9-1067', '2,5-Dichloro-3-(5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl)-4,6-dimethylpyridine 1-oxide', 'BIA-91067', 'BIA-9-1067', 'CHEMBL1089318', 'compound 37d (PMID: 20334432)', 'compound 37d [PMID: 20334432]', '5-(3-(2,5-DICHLORO-4,6-DIMETHYL-1-OXY-PYRIDIN-3-YL)-(1,2,4)OXADIAZOL-5-YL)-3-NITROBENZENE-1,2-DIOL', 'opicaponum', 'Ontilyv', 'Opicapona', 'Opicapone [INN]', 'OPICAPONE [JAN]', 'OPICAPONE [MI]', 'OPICAPONE [USAN]', 'OPICAPONE [WHO-DD]', 'SCHEMBL539065', 'GTPL8988', 'OPICAPONE [ORANGE BOOK]', 'SCHEMBL17559532', 'SCHEMBL19205880', 'N04BX04', 'CHEBI:134699', 'DTXSID601026417', 'BCP24268', 'EX-A5000', 'BDBM50019329', 'ZB1234', 'AT23149', 'DB11632', 'SB17488', 'NCGC00390666-01', 'HY-14896', 'MS-27141', 'NS00072087', 'A922596', 'EN300-20385166', 'Q27088208', 'BIA 9-1067; BIA 91067; BIA-91067; BIA91067', '(4Z)-4-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-2H-1,2,4-oxadiazol-5-ylidene]-2-hydroxy-6-nitrocyclohexa-2,5-dien-1-one', '2,5-DICHLORO-3-[5-(3,4-DIHYDROXY-5-NITROPHENYL)-1,2,4-OXADIAZOL-3-YL]-4,6-DIMETHYLPYRIDIN-1-IUM-1-OLATE', '5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol', 'BIA 9-1067BIA 9-1067', 'A13110', '(4E)-4-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-2H-1,2,4-oxadiazol-5-ylidene]-2-hydroxy-6-nitrocyclohexa-2,5-dien-1-one', '5-[3-[2,5-bis(chloranyl)-4,6-dimethyl-1-oxidanidyl-pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitro-benzene-1,2-diol', 'Opicapone', 'Opicapone', '923287-50-7']	411.997739	1.1051499999999996	both	mcebio	pluskal_mce_1D2_H4_id
DVNYTAVYBRSTGK-UHFFFAOYSA-N	DVNYTAVYBRSTGK	NC(=O)c1c(N)nc[nH]1	NC(=O)c1c(N)nc[nH]1	360-97-4	['360-97-4', '5-Aminoimidazole-4-carboxamide', '4-Amino-1H-imidazole-5-carboxamide', '5-amino-1H-imidazole-4-carboxamide', '4-Amino-5-imidazolecarboxamide', '5-Amino-4-imidazolecarboxamide', '21299-72-9', 'AICA', 'Colahepat', '4-Aminoimidazole-5-carboxamide', 'Aminoimidazole carboxamide', '1H-Imidazole-4-carboxamide, 5-amino-', '5-amino-3H-imidazole-4-carboxamide', 'Diazol-C', '4-Carbamoyl-5-aminoimidazole', '5-Aminoimidazol-4-carboxamide', '4-Carboxamido-5-aminoimidazole', 'Ba 2756', 'IMIDAZOLE-4-CARBOXAMIDE, 5-AMINO-', '5-amino-imidazole-4-carboxamide', '4-Amino-5-imidazole carboxamide', '5-Imidazolecarboxamide, 4-amino-', 'NSC 7784', '4-amino-5-carbamoylimidazole', 'AIC', 'NSC-7784', '3V0Y2PDE6K', 'CHEBI:2030', 'IMIDAZOLE-4(OR 5)-CARBOXAMIDE, 5(OR 4)-AMINO-', '5-Amino-4-imidazolecarboxyamide', 'MFCD02181040', 'Imidazole-4-carboxamide, 5-amino- (hydrochloride)', '5-Aminoimidazolecarboxamide', 'EINECS 206-641-4', 'UNII-3V0Y2PDE6K', '4(5)-Amino-5(4)-Imidazolecarboxamide', 'Aminoimidazole-4-carboxamide, 5-', 'Dacarbazine impurity B', 'SCHEMBL8024', 'CHEMBL1610', '4-Aminoimidazol-5-carboamide', 'MLS000701328', 'Imidazole C-4,5 deriv. 2', 'WLN: T5M CNJ DVZ EZ', 'BDBM7957', 'DTXSID8059891', 'DVNYTAVYBRSTGK-UHFFFAOYSA-', 'NSC7784', 'Imidazole, 5-amino-4-carboxamide', 'HMS2231D11', 'HMS3369A01', '5-amino-1H-imidazole4-carboxamide', 'BCP22943', '5-amino-1 H-imidazole4-carboxamide', '4-azanyl-1H-imidazole-5-carboxamide', 'Imidazole, 4-amino-5-aminocarbonyl-', 's3651', 'STL484285', '5-amino-1 H-imidazole-4-carboxamide', '5-Amino-4-imidazolecarboxamide, 95%', 'AKOS009084625', 'AKOS015855671', '5-Amino-1H-imidazole-4-carboxamide #', 'AC-8311', 'BA-2756', 'CCG-266103', 'CS-W019921', 'NCGC00245975-01', 'NCGC00245975-02', 'AS-12404', 'HY-41461', 'SMR000526285', 'SY009547', 'DB-014548', 'AM20090183', 'AM20090571', 'DACARBAZINE IMPURITY B [EP IMPURITY]', 'NS00014751', 'TEMOZOLOMIDE IMPURITY A [EP IMPURITY]', '4-Amino-5-carboxamido imidazole hydrochloride', '5-amino-1H-imidazole-4-carboxylic acid amide', '5-Amino-3H-imidazole-4-carboxylic acid amide', 'EN300-23736', 'C04051', 'O11342', 'W13853', 'A815255', 'A823125', 'AG-756/20213048', 'Q-200531', '5-Amino-2-methyl-n-ethyl-n-phenyl-benzenesulfonamide', 'Q27067435', '4-Amino-5-imidazolecarboxamide hydrochloride (Salt/Mix)', 'F0001-1035', '49B332E5-7C8B-4C28-9FDF-05F173231B6A', 'Dacarbazine impurity B, European Pharmacopoeia (EP) Reference Standard', 'TEMOZOLOMIDE IMPURITY, AMINOIMIDAZOLECARBOXAMIDE [USP IMPURITY]', 'InChI=1/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)', '5AC', 'ACT02019', '4-Amino-5-Imidazolecarboxamide(AICA)', 'FT-0632037', '5-Aminoimidazole-4-carboxamide; AICA', '360-97-4', '5-Amino-3H-imidazole-4-Carboxamide', '360-97-4']	126.054161	-1.34452	missing	mcebio	pluskal_mce_1D2_H4_id
MCGSCOLBFJQGHM-SCZZXKLOSA-N	MCGSCOLBFJQGHM	Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	abacavir	['abacavir', '136470-78-5', 'Ziagen', 'Abacavir sulfate', '1592U89', 'Abacavir [INN]', '(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', 'Abacavir (INN)', 'CHEBI:421707', 'WR2TIP26VS', '((1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol', 'MFCD00903850', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol', '{(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol', '2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-', 'NSC-742406', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol', '[(1s,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-cyclopent-2-enyl]methanol', 'Avacavir', 'ABC', '136777-48-5', '(1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-2-cyclopentene-1-methanol', '2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S-cis)-', '(+/-)-Abacavir', 'Abacavir [INN:BAN]', 'UNII-WR2TIP26VS', 'DTXSID4046444', 'NSC742406', 'Ziagen (TM)(*Succinate salt*)', '{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol', '2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S,4R)-', 'NCGC00164560-01', 'ABACAVIR [MI]', 'ABACAVIR [VANDF]', 'AVACAVIR [VANDF]', 'ABACAVIR [MART.]', 'ABACAVIR [WHO-DD]', 'Epitope ID:137341', 'ABACAVIR [EMA EPAR]', 'CHEMBL1380', 'SCHEMBL38632', 'MLS006010117', 'GTPL11152', 'MCGSCOLBFJQGHM-SCZZXKLOSA-N', 'SRCA-00004', 'BCP07728', 'Abacavir (1.0 mg/mL in Methanol)', 'BDBM50366816', 's5215', 'AKOS024464970', 'AC-1299', 'CCG-267342', 'CS-1354', 'DB01048', 'DT-0030', 'NSC 742406', '(+/-)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', '(-)-CIS-4-(2-AMINO-6-(CYCLOPROPYLAMINO)-9H-PURIN-9-YL)-2-CYCLOPENTENE-1-METHANOL', 'NCGC00164560-02', 'NCGC00164560-05', 'NCGC00164560-17', 'BA166801', 'HY-17423', 'SMR004701251', 'NS00007385', 'C07624', 'D07057', 'EN300-258000', 'AB01566826_01', 'A807079', 'A905952', 'Q304330', 'J-700136', '((1s,4r)-4-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)cyclopent-2-enyl)methanol', '(+/-)-cis-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;Abacavir', 'ACT03218', 'abacavir', 'Abacavir', '136470-78-5']	286.154209	-0.0973399999999999	positive	mcebio	pluskal_mce_1D2_H5_id
BOJKULTULYSRAS-OTESTREVSA-N	BOJKULTULYSRAS	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	Andrographolide	['Andrographolide', '5508-58-7', 'CHEBI:65408', 'HMPL004', 'UNII-410105JHGR', 'DTXSID3045980', '410105JHGR', 'EINECS 226-852-5', '(S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one', 'NSC 383468', 'NSC-383468', 'Andropanolide', 'Andro', 'DTXCID1025980', '3alpha,14,15,18-tetrahydroxy-5b,9bH,10a-labda-8(20),12-dien-16-oic acid gamma-Lactone', '3-(2-(Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthyl)ethylidene)dihydro-4-hydroxyfuran-2(3H)-one', '(1R-(1-alpha(E(S)),4abeta,5alpha,6alpha,8aalpha))-3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-2(3H)-furanone', '(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one', '(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one', 'ANDROGRAPHOLIDE (USP-RS)', 'ANDROGRAPHOLIDE [USP-RS]', '(3E,4S)-3-(2-((1R,4AS,5R,6R,8AS)-DECAHYDRO-6-HYDROXY-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYLIDENE)DIHYDRO-4-HYDROXY-2(3H)-FURANONE', '(3E,4S)-4-hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one', '2(3H)-FURANONE, 3-(2-((1R,4AS,5R,6R,8AS)-DECAHYDRO-6-HYDROXY-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYLIDENE)DIHYDRO-4-HYDROXY-, (3E,4S)-', '2(3H)-Furanone, 3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-, (1R-(1-alpha(E(S*)),4a-beta,5-alpha,6-alpha,8a-alpha))-', '2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4S)-', 'HMPL-004', 'NSC383468', 'NCGC00095597-01', '(3E,4S)-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene)-4-hydroxyoxolan-2-one', '(3E,4S)-4-hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one', '869807-57-8', 'Andrographolide, 98%', 'ANDROGRAPHOLIDE [MI]', 'ANDROGRAPHOLIDE [INCI]', 'BIDD:ER0530', 'CHEMBL186141', 'GTPL9675', 'MEGxp0_000978', 'ANDROGRAPHOLIDE [WHO-DD]', 'SCHEMBL12056309', 'ACon1_002113', 'Andrographolide, analytical standard', 'HY-N0191', 'Tox21_111508', 'BDBM50084419', 'MFCD07778082', 'AKOS015920075', 'CCG-208428', 'CS-3334', 'DB05767', 'NCGC00179817-01', 'NCGC00179817-02', 'AS-13637', 'CAS-5508-58-7', 'NS00018311', 'C20214', 'A830479', 'ANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS)', 'Q-100624', 'Q4759444', 'BRD-K89282837-001-01-0', 'ANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC]', 'Andrographolide, United States Pharmacopeia (USP) Reference Standard', '(1R-(1-alpha(E(S)),4a-beta,5alpha,6alpha,8a-alpha))-3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-2(3H)-furanone', '(3E)-3-[2-[(1R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one;Andrographolide', '(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one', '(S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2', '3.ALPHA.,14,15,18-TETRAHYDROXY-5.BETA.,9.BETA.H,10.ALPHA.-LABDA-8(20),12-DIEN-16-OIC ACID .GAMMA.-LACTONE', '3alpha,14,15,18-TETRAHYDROXY-5beta,9betaH,10alpha-LABDA-8(20),12-DIEN-16-OIC ACID gamma-LACTONE', 'ACT03252', '(5beta,9R,10alpha,14S)-3alpha,14,15,18-Tetrahydroxylabdane-8(20),12-diene-16-oic acid gamma-lactone', '2(3H)-Furanone,3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-,(3E,4S)-', 'Andrographis', 'Andrographolide', 'Andrographolide', '5508-58-7']	350.209324	1.9626	negative	mcebio	pluskal_mce_1D2_H5_id
DTDZLJHKVNTQGZ-GOSISDBHSA-N	DTDZLJHKVNTQGZ	CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1	CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1	AZD7545	['AZD7545', '252017-04-2', 'AZD-7545', '4-[(3-Chloro-4-{[(2r)-3,3,3-Trifluoro-2-Hydroxy-2-Methylpropanoyl]amino}phenyl)sulfonyl]-N,N-Dimethylbenzamide', 'AZD 7545', '4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide', '(R)-4-((3-Chloro-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanamido)phenyl)sulfonyl)-N,N-dimethylbenzamide', 'CHEMBL1231132', '4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide', '4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethyl-benzamide', 'Benzamide, 4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethyl-', '2q8g', 'Azd4575', 'GTPL9362', 'SCHEMBL6350247', 'CHEBI:49490', 'AZD-7547', 'BCP07524', 'EX-A1208', 'BDBM50236535', 'MFCD25976792', 's7517', 'AKOS027326647', 'CCG-269530', 'CS-1740', 'DB07403', 'NCGC00250391-01', 'NCGC00250391-06', 'NCGC00250391-07', '4-[[3-Chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethylbenzamide', 'AC-35908', 'AS-75033', 'CID 16741245', 'HY-16082', 'NS00068633', 'BRD-K52836380-001-01-7', 'Q27096623', '(R)-4-(3-chloro-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanamido)phenylsulfonyl)-N,N-dimethylbenzamide', '(R)-N-{2-Chloro-4-[4-(N,N-dimethylcarbamoyl)phenylsulphonyl]phenyl}-2-hydroxy-2-methyl-3,3,3-trifluoropropanamide', '4-(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}benzene-1-sulfonyl)-N,N-dimethylbenzamide', 'AZX', 'DTXSID801025839', 'AZD 7545;AZD-7545', 'A14157', '(R)-N-[2-Chloro-4-[[4-(dimethylcarbamoyl)phenyl]sulfonyl]phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide', 'AZD7545', 'AZD7545', '252017-04-2']	478.057705	2.47506	both	mcebio	pluskal_mce_1D2_H5_id
MQOBSOSZFYZQOK-UHFFFAOYSA-N	MQOBSOSZFYZQOK	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	Fenofibric acid	"['Fenofibric acid', '42017-89-0', 'Procetofenic acid', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid', 'Trilipix', '2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid', 'NSC 281318', 'alpha 1081', 'LF 178 acid', 'FNF Acid', 'LF 153', 'CCRIS 7302', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic Acid', 'UNII-BGF9MN2HU1', 'BGF9MN2HU1', 'EINECS 255-626-9', 'Fibricor', 'NSC-281318', 'BRN 2058973', 'Fenofibrate free acid', 'CHEBI:83469', 'Propanoic acid, 2-(4-(4-chlorobenzoyl)phenoxy)-2-methyl-', 'LF-153', 'CHEMBL981', 'Fenofibric acid (Standard)', 'DTXSID8041030', 'MFCD00792461', '2-{4-[(4-chlorophenyl)carbonyl]phenoxy}-2-methylpropanoic acid', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropionic acid', 'FENOFIBRIC ACID (USP-RS)', 'FENOFIBRIC ACID [USP-RS]', 'Propanoic acid, 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-', 'Fenofibricacid', '2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid', 'ABT 335', 'fenofibric-acid', 'feno-fibric acid', 'Fibricor (TN)', 'F5A', 'FENOFIBRIC  ACID', 'SCHEMBL16377', 'GTPL2662', 'FENOFIBRIC ACID [VANDF]', 'DTXCID6021030', 'BDBM28700', 'HY-B0760R', 'FENOFIBRIC ACID [WHO-DD]', 'MQOBSOSZFYZQOK-UHFFFAOYSA-N', 'FENOFIBRATE FREE ACID [MI]', 'AMY25229', 'BCP22437', 'HY-B0760', 'Fenofibric acid, analytical standard', 'NSC281318', 's4527', 'FENOFIBRIC ACID [ORANGE BOOK]', 'AKOS015889489', 'FENOFIBRIC ACID DELAYED-RELEASE', 'CCG-213311', 'DB13873', 'KS-1234', 'AC-22277', 'SY052754', 'CS-0694864', 'F1011', 'FT-0600402', 'NS00000286', ""2-(4-(4'-chlorophenoxy)phenoxy)propionic acid"", 'D11579', 'D83849', 'Fenofibric acid 100 microg/mL in Acetonitrile', 'AB01563028_01', 'EN300-1697940', 'A825720', 'W-106287', '2-[4-(p-Chlorobenzoyl)phenoxy]-2-methylpropionicacid', 'Q27077290', '2-[4-(4-Chlorobenzoyl)-phenoxy]-2-methylpropionic acid', '2-[4-(4-Chloro-benzoyl)-phenoxy]-2-methyl-propionic acid', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic acid, 95%', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid (Fenofibric Acid)', 'Fenofibrate impurity B, European Pharmacopoeia (EP) Reference Standard', '856676-23-8', 'Choline Fenofibrate', 'UNII-4BMH7IZT98', 'ABT-335', '2-Hydroxy-N,N,N-trimethylethanaminium 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate', 'Fenofibric acid choline salt', '4BMH7IZT98', 'Choline Fenofibrate;ABT-335', '2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium', '2-Hydroxy-N,N,N-trimethylethanaminium 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate', 'Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 2-(4-(4- chlorobenzoyl)phenoxy)-2-methylpropanoic acid (1:1)', 'Fenofibrate de choline', 'Choline fenofibrate [USAN]', 'Choline fenofibrate [USAN:INN]', 'Choline fenofibrate (ABT-335)', 'HIP0901', 'Trilipix (TN)', 'CHEMBL1201745', 'Choline fenofibrate (USAN/INN)', 'CHOLINE FENOFIBRATE [INN]', 'DTXSID50234939', 'BCP28592', 'CHOLINE FENOFIBRATE [MART.]', 'CHOLINE FENOFIBRATE [USP-RS]', 'CHOLINE FENOFIBRATE [WHO-DD]', 'MFCD18382233', 'AKOS016010592', 'CS-0893', '2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate,2-hydroxyethyl(trimethyl)azanium', '2-Hydroxy-N,N,N-trimethylethanaminium2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate', 'CHOLINE FENOFIBRATE [ORANGE BOOK]', 'AS-10210', 'FENOFIBRIC ACID CHOLINE SALT [MI]', 'HY-14739', 'FT-0665026', 'D08890', 'D70702', 'A863484', 'Q27259379', '2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid choline salt', '2-hydroxy-N,N,N-trimethylethan-1-aminium 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate', '2-Hydroxy-N,N,N-trimethylethanaminium 2-(-(4-chlorobenzoyl)phenoxy)-2- methylpropanoate', '2-HYDROXY-N,N,N-TRIMETHYLETHANAMINIUM 2-(4-(4-CHLOROBENZOYL)PHENOXY)-2- METHYLPROPANOATE', 'Fenofibric acid', 'Choline Fenofibrate', '856676-23-8']"	318.065887	3.241170000000001	negative	mcebio	pluskal_mce_1D2_H5_id
AOMXMOCNKJTRQP-UHFFFAOYSA-N	AOMXMOCNKJTRQP	CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1	CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1	Relugolix	"['Relugolix', '737789-87-6', 'TAK-385', 'Orgovyx', 'TAK 385', '1-(4-(1-(2,6-difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea', 'UNII-P76B05O5V6', 'P76B05O5V6', 'Relugolix(TAK-385)', 'CHEMBL1800159', 'MYFEMBREE COMPONENT RELUGOLIX', 'RELUGOLIX COMPONENT OF MYFEMBREE', ""N-(4-(1-((2,6-Difluorophenyl)methyl)-5-((dimethylamino)methyl)-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno(2,3-d)pyrimidin-6-yl)phenyl)-N'-methoxyurea"", ""Urea, N-(4-(1-((2,6-difluorophenyl)methyl)-5-((dimethylamino)methyl)-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno(2,3-d)pyrimidin-6-yl)phenyl)-N'-methoxy-"", '1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea', 'Relugolix [USAN:INN]', 'relugolixum', 'TAK385', 'TAK-385/TAK385', '1-(4-(1-((2,6-DIFLUOROPHENYL)METHYL)-5-((DIMETHYLAMINO)METHYL)-3-(6-METHOXYPYRIDAZIN-3-YL)-2,4-DIOXO-1,2,3,4-TETRAHYDROTHIENO(2,3-D)PYRIMIDIN-6-YL)PHENYL)-3-METHOXYUREA', '1-(4-{1-[(2,6-Difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea', 'Relugolix (JAN/INN)', 'RELUGOLIX [INN]', 'RELUGOLIX [JAN]', 'RELUGOLIX [USAN]', 'RELUGOLIX [WHO-DD]', 'SCHEMBL778416', 'GTPL5586', 'RELUGOLIX [ORANGE BOOK]', 'C29H27F2N7O5S', 'DTXSID40224167', 'RVT-601', 'AOMXMOCNKJTRQP-UHFFFAOYSA-N', 'AMY27916', 'BCP21587', 'EX-A1083', 'TAK-385; RVT-601', 'BDBM50347982', 'MFCD25976856', 's5808', 'AKOS027440398', 'CS-5917', 'DB11853', 'SB16721', 'AC-35863', 'BS-18032', 'HY-16474', 'NS00072569', 'D10888', 'A857822', 'EN300-19854622', 'Ryeqo (relugolix-estradiol-norethisterone acetate)', 'Q21099000', '1-(4-(1-(2,6-Difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxo- 1,2,3,4-tetrahydrothieno(2,3-d)pyrimidin-6-yl)phenyl)-3-methoxyurea', '1-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea', '1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(dimethylaminomethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[4,5-e]pyrimidin-6-yl]phenyl]-3-methoxyurea', '1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea;Relugolix', '1-{4-[1-(2,6-difluorobenzyl)-5-dimethylaminomethyl-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl]phenyl}-3-methoxyurea', 'Relugolix', 'Relugolix', '737789-87-6']"	623.176244	3.5993900000000023	both	mcebio	pluskal_mce_1D2_H5_id
BGMVOROUOUVVRV-UHFFFAOYSA-N	BGMVOROUOUVVRV	O=c1ccccn1CC1(O)CCN(Cc2ccccc2)CC1	O=c1ccccn1CC1(O)CCN(Cc2ccccc2)CC1	1339339-18-2	['1339339-18-2', 'SCHEMBL14774979', 'AC-35789', 'DB-374820', '1-[[4-Hydroxy-1-(phenylmethyl)-4-piperidinyl]methyl]-2(1H)-pyridinone', '1339058-04-6', 'YL0919', 'YL-0919', 'Hypidone (hydrochloride)', 'YL 0919', '1-((1-benzyl-4-hydroxypiperidin-4-yl)methyl)pyridin-2(1H)-one hydrochloride', '1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]pyridin-2-one;hydrochloride', 'SCHEMBL22345170', 'BCP19300', 'EX-A2466', 'CS-5980', 'AC-35790', 'BS-15224', 'HY-100769', 'A16337', 'C72351', 'A906411', '1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]pyridin-2-one', '1-[(1-Benzyl-4-hydroxy-4-piperidinyl)methyl]-2(1H)-pyridinone hydrochloride (1:1)', '1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-1,2-dihydropyridin-2-one hydrochloride', '1339339-18-2', 'YL0919', '1339058-04-6']	298.168128	2.720580000000001	positive	mcebio	pluskal_mce_1D2_H5_id
PWZUUYSISTUNDW-VAFBSOEGSA-N	PWZUUYSISTUNDW	C#CC1(O)CCC2C3CCc4c(ccc(OC5CCCC5)c4)C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(OC5CCCC5)c4)[C@H]3CC[C@@]21C	QUINESTROL	['QUINESTROL', '152-43-2', 'Estrovis', 'Estrovister', 'Plestrovis', 'Eston', 'Estradiol-17-beta 3-cyclopentyl ether', 'Qui-Lea', 'Quinestrolum', 'EECPE', 'Estrovis 4000', 'Quinestrolo [DCIT]', 'Quinestrolo', 'Quinestrolum [INN-Latin]', '17-alpha-Ethinylestradiol 3-cyclopentyl ether', 'Quilea', '17alpha-Ethynylestradiol 3-cyclopentyl ether', 'W 3566', 'W-3566', 'UNII-JR0N7XD5GZ', 'JR0N7XD5GZ', 'EINECS 205-803-1', 'CHEBI:8716', 'DTXSID6046553', '3-(Cyclopentyloxy)-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yn-17-ol', '(8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol', 'NSC-759637', '3-Cyclopentyloxy-17alpha-ethynylestra-1,3,5(10)-trien-17beta-ol', 'MLS000069756', 'DTXCID4026553', 'Quinestrol [USAN:USP:INN:BAN]', 'NSC 759637', 'NCGC00166146-01', 'SMR000058815', '3-(cyclopentyloxy)-17beta-ethynylestra-1,3,5(10)-trien-17-ol', 'Quinestrolum (INN-Latin)', '19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-', '19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-, (17alpha)-', 'QUINESTROL (MART.)', 'QUINESTROL [MART.]', 'Quinestrol (USAN:USP:INN:BAN)', '3-o-cyclopentyl-17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol', '17ALPHA-ETHYLNYL-1,3,5[10]ESTRATRIENE-3,17BETA-DIOL 3-CYCLOPENTYL ETHER', 'Estrovis (TN)', 'CAS-152-43-2', 'Quinestrol (USAN/INN)', 'Ethinyl Estradiol 3-Cyclopentyl Ether', 'Opera_ID_502', 'QUINESTROL [MI]', 'QUINESTROL [INN]', 'QUINESTROL [USAN]', 'QUINESTROL [VANDF]', 'QUINESTROL [WHO-DD]', 'MLS001077287', 'SCHEMBL221134', 'GTPL7097', 'CHEMBL1201165', 'QUINESTROL [ORANGE BOOK]', 'HMS2235A05', 'HY-B1012', 'Tox21_112340', 'LMST02010037', 'MFCD00079189', 's3671', 'Ethynyl Estradiol-3-cyclopentyl ether', 'AKOS025310158', 'Ethinyl Estradiol 3 Cyclopentyl Ether', 'Tox21_112340_1', 'CCG-268221', 'CS-4525', 'DB04575', 'NCGC00166146-02', '17?-Ethynylestradiol 3-cyclopentyl ether', 'AS-13038', 'Q0091', 'C07619', 'C72888', 'D00576', 'A809306', 'EN300-25025313', 'SR-01000759180', 'Q3927871', 'SR-01000759180-3', 'W-108053', '17a-ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-cyclopentyl ether', '3-(Cyclopentyloxy)-19-norpregna-1,3,5(10)-trien-20-yn-17.alpha.-ol', 'Estra-1(10),2,4-trien-17-ol, 3-(cyclopentyloxy)-17-ethynyl-, (17)-', '19-NORPREGNA-1,3,5(10)-TRIEN-20-YN-17-OL, 3-(CYCLOPENTYLOXY)-, 17.ALPHA.', '19-NORPREGNA-1,3,5(10)-TRIEN-20-YN-17-OL, 3-(CYCLOPENTYLOXY)-, 17alpha', '(1R,3aS,3bR,9bS,11aS)-7-(cyclopentyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol', '(1S,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0?,?.0??,??]heptadeca-2,4,6-trien-14-ol', 'EE2CPE', 'Ethinylestradiol 3-cyclopentyl ether', 'QUINESTROL', 'Quinestrol', '152-43-2']	364.24023	4.656570000000005	missing	mcebio	pluskal_mce_1D2_H5_id
HHXMEXZVPJFAIJ-UHFFFAOYSA-N	HHXMEXZVPJFAIJ	O=c1oc2c(ccc(O)c2)c2cc(O)c(O)cc12	O=c1oc2c(ccc(O)c2)c2cc(O)c(O)cc12	Urolithin C	['Urolithin C', '165393-06-6', '3,8,9-Trihydroxy-6H-benzo[c]chromen-6-one', '3,8,9-TRIHYDROXYBENZO[C]CHROMEN-6-ONE', '6H-Dibenzo[b,d]pyran-6-one, 3,8,9-trihydroxy-', 'MFCD20275232', 'Urolithin-C', '3,8,9-trihydroxy-urolithin', 'CHEMBL4754666', 'SCHEMBL15423100', 'CHEBI:174255', 'HHXMEXZVPJFAIJ-UHFFFAOYSA-N', 'DTXSID201318250', 'AKOS030633041', 'DS-20037', 'SY272011', 'HY-135897', 'CS-0116119', 'C73197', 'Urolithin C', 'Urolithin C', '165393-06-6']	244.037173	0.71882	negative	mcebio	pluskal_mce_1D2_H5_id
YQQZZYYQTCPEAS-OYLFLEFRSA-N	YQQZZYYQTCPEAS	Cc1cc(Nc2nc(CC3(C(=O)O)CCN(Cc4c(F)c(Cl)ccc4)C(C)C3)c(F)cc2)n[nH]1	Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4c(F)c(Cl)ccc4)[C@H](C)C3)c(F)cc2)n[nH]1	LY3295668	['LY3295668', '1919888-06-4', 'AK-01', 'LY-3295668', '1WX8O5XV4R', '(2R,4R)-1-(3-Chloro-2-fluorobenzyl)-4-((3-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)pyridin-2-yl)methyl)-2-methylpiperidine-4-carboxylic acid', 'Aurora A kinase inhibitor LY3295668', '(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid', '(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-2-methylpiperidine-4-carboxylic acid', '1-((3-Chloro-2-fluorophenyl)methyl)-4-((3-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-2-methyl-, (2R,4R)-,4-piperidinecarboxylic acid', '4-Piperidinecarboxylic acid, 1-((3-chloro-2-fluorophenyl)methyl)-4-((3-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-2-methyl-, (2R,4R)-', 'UNII-1WX8O5XV4R', 'SCHEMBL17747406', 'YQQZZYYQTCPEAS-OYLFLEFRSA-N', 'BDBM560668', 'EX-A6248', 'NSC816863', 'AKOS040741991', 'NSC-816863', 'LY3295668 (Synonyms: AK-01)', 'CYH-268,LY3295668', 'MS-29111', 'HY-114258', 'CS-0080775', 'LY3295668 (AK-01)', 'US11384066, Example LY3295668', 'G16514', '(2R,4R)-1-(3-Chloro-2-fluorobenzyl)-4-((3-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)pyridin-2-yl)methyl)-2-methylpiperidine-4-carboxylicacid', '(2R,4R)-1-(3-Chloro-2-fluorobenzyl)-4-((3-fluoro-6-(5-methyl-1H-pyrazol-3-ylamino)pyridin-2-yl)methyl)-2-methylpiperidine-4-carboxylic acid', '(2R,4R)-1-[(3-Chloro-2-fluoro-phenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridyl]methyl]-2-methyl-piperidine-4-carboxylic acid', 'EG7', 'A16869', 'LY3295668', 'LY3295668', '1919888-06-4']	489.174309	4.1609700000000025	both	mcebio	pluskal_mce_1D2_H5_id
AMCGLRWKUQPNKD-MRXNPFEDSA-N	AMCGLRWKUQPNKD	CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cc(OC2CCCC2)ccc1	C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cc(OC2CCCC2)ccc1	TAS-114	['TAS-114', '1198221-21-4', '(R)-N-(1-(3-(cyclopentyloxy)phenyl)ethyl)-3-((2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy)propane-1-sulfonamide', 'N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide', 'N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methoxy]-1-propanesulfonamide', 'SCHEMBL1409446', 'CHEMBL3659894', 'BDBM101745', 'AKOS040739943', 'MS-28199', 'HY-124062', 'CS-0084076', 'TAS-114, TAS 114, TAS114', 'G16727', 'US8530490, 5', 'FKM', 'N-[(1R)-1-[3-(cyclopentyloxy)phenyl]ethyl]-3-[(2,4-dioxo-3H-pyrimidin-1-yl)methoxy]propane-1-sulfonamide', 'TAS-114', 'TAS-114', '1198221-21-4']	451.177707	3.1854600000000017	both	mcebio	pluskal_mce_1D2_H5_id
ATJVZXXHKSYELS-FNORWQNLSA-N	ATJVZXXHKSYELS	CCOC(=O)C=Cc1cc(OC)c(O)cc1	CCOC(=O)/C=C/c1cc(OC)c(O)cc1	Ethyl ferulate	"['Ethyl ferulate', '4046-02-0', 'Ferulic acid ethyl ester', 'ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate', ""Ethyl 4'-hydroxy-3'-methoxycinnamate"", '28028-62-8', 'Ethyl 4-hydroxy-3-methoxycinnamate', '(E)-Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate', 'ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'Ethyl (2e)-3-(4-Hydroxy-3-Methoxyphenyl)prop-2-Enoate', '5B8915UELW', 'CHEMBL286796', 'Ethyl ferulate - Natural grade', 'MFCD00009190', 'NSC-14879', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, ethyl ester', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, ethyl ester, (2E)-', 'Ethyl (E)-ferulate', 'Ferulic acid, ethyl ester', 'UNII-5B8915UELW', 'ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'EINECS 223-745-5', 'ORISTRACT EF', 'NOMCORT EF', '(E)-3-(4-Hydroxy-3-methoxy-phenyl)-', 'AI3-23714', 'ETHYL FERULATE [INCI]', '(E)-3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid ethyl ester', 'Ethyl 4-hydroxy-3-methoxycinnamate (Ferulic acid ethyl ester)', 'HMS3885K08', 'BCP15347', 'HY-N0061', 'NSC14879', 'BDBM50297424', 'NSC 14879', 's3855', 'AKOS015889646', 'AKOS025310714', 'CCG-207901', 'DB11285', 'PS-4365', 'ethyl (E)-4-hydroxy-3-methoxycinnamate', 'AC-33985', 'LS-14074', 'XE160602', 'Ethyl 4-hydroxy-3-methoxycinnamate, 98%', 'CS-0007109', ""ETHYL 4'-HYDROXY-3'-METHOXYCINNAMAT"", 'EN300-226629', 'F-2010', 'O11765', '(E)-Ethyl3-(4-hydroxy-3-methoxyphenyl)acrylate', 'A825117', 'ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate', 'Q27261780', 'Z53836697', 'Ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate', 'ethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate;Ferulic acid ethyl ester', '3-Methoxy-4-hydroxycinnamic acid ethyl ester', 'A14820', 'Ethyl ferulate', 'Ethyl ferulate', '4046-02-0']"	222.089209	0.99757	missing	mcebio	pluskal_mce_1D2_H6_id
OBZHEBDUNPOCJG-WBXJDKIVSA-N	OBZHEBDUNPOCJG	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	carbenoxolone	['carbenoxolone', '5697-56-3', 'MM6384NG73', 'Carbenoxolone (INN)', 'CARBENOXOLONE [INN]', 'Carbenoxolona', 'Carbenoxolonum', 'Carbenoxolone [INN:BAN]', 'Carbenoxolonum [INN-Latin]', 'Carbenoxolona [INN-Spanish]', 'UNII-MM6384NG73', 'Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-, (3.beta.,20.beta.)-', 'EINECS 227-174-2', 'Prestwick0_000837', 'Prestwick1_000837', 'Prestwick2_000837', 'Prestwick3_000837', 'CARBENOXOLONE [MI]', 'SCHEMBL76013', 'BSPBio_000793', 'SPBio_002714', 'CARBENOXOLONE [WHO-DD]', 'BPBio1_000873', 'CHEMBL499915', 'GTPL4151', 'DTXSID4022733', '3beta-Hydroxy-11-oxoolean-12-en-30-saeure hydogensuccinat', '3beta-(3-Carboxypropionyloxy)-11-oxo-olean-12-en-30-saeure', 'Biogastrone; Bioral; Carbenoxolona', '3-beta-(3-Carboxypropionyloxy)-11-oxo-olean-12-en-30-oic acid', 'BCP29160', 'HY-B1588', 'BDBM50247012', 'AKOS015951361', 'AKOS016036240', 'DB02329', '(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(4-hydroxy-4-oxobutanoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid', 'CS-0013487', '3beta-O-Succinyl-18-beta-glycyrrhetinic acid', 'D07615', 'Q752861', 'BRD-K12765235-304-03-8', '3.beta.-Hydroxy-11-oxoolean-12-en-30-oic acid 3-hemisuccinate', '(3beta)-3-[(3-carboxypropanoyl)oxy]-11-oxoolean-12-en-30-oic acid', '3.BETA.-HYDROXY-11-OXOOLEAN-12-EN-30-OIC ACID HYDROGEN SUCCINATE', 'Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-,(3b,20b)-', 'Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-, hydrogen succinate', '(3beta,5beta,10alpha,14beta)-3-[(3-carboxypropanoyl)oxy]-11-oxoolean-12-en-29-oic acid', 'Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-, (3beta,20beta)-', 'OLEAN-12-EN-29-OIC ACID, 3-(3-CARBOXY-1-OXOPROPOXY)-11-OXO, (3.BETA.,20.BETA.)-', '(3beta,20beta)-3-(3-Carboxy-1-oxopropoxy)-11-oxoolean-12-en-29-oic acid', 'MFCD20926283', '7421-40-1', 'Carbenoxolone (disodium)', 'HY-B1367', 'CS-0013109', 'carbenoxolone', 'Carbenoxolone (disodium)', '7421-40-1']	570.355654	6.828300000000008	both	mcebio	pluskal_mce_1D2_H6_id
CXGTZJYQWSUFET-IBGZPJMESA-N	CXGTZJYQWSUFET	CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O	CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O	Tesaglitazar	['Tesaglitazar', '251565-85-2', 'Galida', 'AZ 242', '(S)-2-Ethoxy-3-(4-(4-((methylsulfonyl)oxy)phenethoxy)phenyl)propanoic acid', 'AZ-242', 'AR-H039242XX', '(S)-2-Ethoxy-3-{4-[2-(4-methanesulfonyloxy-phenyl)-ethoxy]-phenyl}-propionic acid', '(S)-2-Ethoxy-3-{4-[2-(4-methanesulfonyloxyphenyl)ethoxy]phenyl}propionic acid', 'BR-44608', '(S)-2-Ethoxy-3-[4-[2-(4-methanesulfonyloxyphenyl)ethoxy]phenyl]propanoic acid', '(2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ETHOXY)PHENYL]PROPANOIC ACID', 'AR-H-039242', '6734037O3L', '(2S)-2-Ethoxy-3-(4-(2-(4-((methylsulfonyl)oxy)phenyl)ethoxy)phenyl)propanoic acid', '(S)-2-ETHOXY-3-[4-[2-(4-METHANESULFONYLOXY-PHENYL)-ETHOXY]-PHENYL]-PROPIONIC ACID', 'Benzenepropanoic acid, alpha-ethoxy-4-(2-(4-((methylsulfonyl)oxy)phenyl)ethoxy)-, (alphaS)-', 'Benzenepropanoic acid, alpha-ethoxy-4-[2-[4-[(methylsulfonyl)oxy]phenyl]ethoxy]-, (alphaS)-', 'Tesaglitazar [INN]', 'Tesaglitazar [USAN:INN]', 'DTXSID4048773', 'Tesaglitizar', '(s)-2-ethoxy-3-(4-(2-(4-methylsulphonyloxyphenyl)ethoxy)phenyl)propanoic acid', 'C20H24O7S', '(2S)-2-Ethoxy-3-[4-[2-[4-[(methylsulfonyl)oxy]phenyl]ethoxy]phenyl]propanoic acid', '(s)-2-ethoxy-3-(4-[2-(4-methanesulfonyloxy-phenyl)-ethoxy]-phenyl)-propionic acid', '(S)-2-ethoxy-3-[4-(2-{4-methanesulfonyloxyphenyl}ethoxy)phenyl]propanoic acid', '(s)-2-ethoxy-3-[4-[2-(4-methanesulfonyloxyphenyl)ethoxy]phenyl]propionic acid', '(S)-2-Ethoxy-3-[4-[4-[(methylsulfonyl)oxy]phenethoxy]phenyl]propanoic Acid', 'UNII-6734037O3L', 'NCGC00182082-02', '1i7g', '1i7i', 'TESAGLITAZAR [MI]', 'TESAGLITAZAR [JAN]', 'TESAGLITAZAR [USAN]', 'SCHEMBL16594', 'MLS004774044', 'TESAGLITAZAR [WHO-DD]', 'CHEMBL282686', 'Tesaglitazar (JAN/USAN/INN)', 'BDBM28798', 'Tesaglitazar, >=98% (HPLC)', 'CXGTZJYQWSUFET-IBGZPJMESA-N', 'MFCD07784004', '(S)-2-ethoxy-3-(4-((4-(methylsulfonyloxy)phenethyl)oxy)phenyl)propanoic acid', '2-ethoxy-3-(4-((4-(methylsulfonyloxy)phenethyl)oxy)phenyl)propanoic acid', 'AKOS015920483', 'AC-6748', 'DB06536', 'DB07399', '(2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)phenyl]ethoxy}phenyl)propanoic acid', 'AS-35360', 'HY-17444', 'SMR003500714', 'CS-0008240', 'NS00068654', 'T3497', 'D01274', 'A817671', 'J-015842', 'Q7705411', '(S)-2-Ethoxy-3-(4-(4-((methylsulfonyl)oxy)phenethoxy)phenyl)propanoicacid', '(S)-2-ethoxy-3-(4-(4-(methylsulfonyloxy)phenethoxy)phenyl)propanoic acid', '(2S)-2-Ethoxy-3-(4-(2-(4-((methylsulfonyl)oxy)phenyl)ethoxy)phenyl)propionic acid', '(S)-2-ETHOXY-3-(4-(2-(4-METHYLSULFONYLOXYPHENYL)ETHOXY)PHENYL)PROPANOIC ACID', '(S)-2-Ethoxy-3-(4-(4-((methylsulfonyl)-oxy)phenethoxy)phenyl)propanoic acid', '(S)-2-ethoxy-3-[4-(2-{4-methanesulfonyloxyphenyl} ethoxy)phenyl]propanoic acid', '(S)-2-ethoxy-3-[4-(2-{4-methanesulfonyloxyphenyl}-ethoxy)phenyl]propanoic acid', '(S)-2-ethoxy-3-[4-(2-{4-methanesulfonyloxyphenyl}ethoxy) phenyl]propanoic acid', '(S)-2-Ethoxy-3-[4-[[4-(methylsulphonyloxy)phenethyl]oxy]phenyl]propanoic acid', '(S)-2-Ethoxy-3-[4-[2-(4-methanesulf onyloxyphenyl)ethoxy]phenyl]propanoic acid', 'benzenepropanoic acid, a-ethoxy-4-[2-[4-[(methylsulfonyl)oxy]phenyl]ethoxy]-, (as)-', 'BENZENEPROPANOIC ACID,.ALPHA.-ETHOXY-4-(2-(4-((METHYLSULFONYL)OXY)PHENYL)ETHOXY) ,(.ALPHA.S)-', '(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid', 'ACT04873', 'Tesaglitazar', 'Tesaglitazar', '251565-85-2']	408.124274	1.6444600000000005	both	mcebio	pluskal_mce_1D2_H6_id
PWJFNRJRHXWEPT-UHFFFAOYSA-N	PWJFNRJRHXWEPT	Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1	Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1	68414-18-6	"['68414-18-6', 'Adenosine 5′-diphosphoribose (sodium)', ""Adenosine 5'-diphosphoribose sodium salt"", 'DTXSID00585049', 'FT-0650945', ""Adenosine 5'-diphosphoribose sodium salt, >=93%"", 'ADP ribose (sodium)', '68414-18-6', 'Adenosine 5′-diphosphoribose (sodium)', '68414-18-6']"	559.071674	-4.2491299999999965	both	mcebio	pluskal_mce_1D2_H6_id
HEFNNWSXXWATRW-UHFFFAOYSA-N	HEFNNWSXXWATRW	CC(C)Cc1ccc(C(C)C(=O)O)cc1	CC(C)Cc1ccc(C(C)C(=O)O)cc1	ibuprofen	"['ibuprofen', '15687-27-1', '2-(4-Isobutylphenyl)propanoic acid', 'Motrin', 'Brufen', 'Advil', 'Nurofen', 'Dolgit', 'Liptan', 'Medipren', 'Nuprin', 'Anflagen', 'Buburone', 'Butylenin', 'Ibuprocin', 'Lamidon', 'Ebufac', 'Ibumetin', 'Mynosedin', 'Roidenin', 'Andran', 'Apsifen', 'Bluton', 'Epobron', 'Haltran', 'Nobfen', 'Nobgen', 'Trendar', 'Adran', 'PediaProfen', 'Rufen', '2-[4-(2-methylpropyl)phenyl]propanoic acid', 'Brufort', 'Ibuprohm', 'Inabrin', 'Nobfelon', 'Pantrop', 'Rebugen', 'Suspren', 'Tabalon', 'Burana', 'Anco', 'Urem', '(RS)-Ibuprofen', 'Ibu-slo', 'Brufanic', 'Napacetin', 'Ibufen', 'Ibuprin', 'Profen', 'Ibren', 'Cap-Profen', 'Tab-Profen', 'Ibu-Tab', 'Novoprofen', 'Proartinal', 'Amersol', 'Dibufen', 'Dolgin', 'Dolocyl', 'Lidifen', 'Optifen', 'Ostofen', 'Panafen', 'Paxofen', 'Proflex', 'Quadrax', 'Uprofen', 'Carol', 'Midol', 'Rafen', 'Cobo', 'Ifen', '4-Isobutylhydratropic acid', '(+-)-Ibuprofen', '(+/-)-Ibuprofen', 'Artril 300', 'p-Isobutylhydratropic acid', 'duralbuprofen', 'Balkaprofen', 'Betaprofen', 'Butacortelone', 'Daiprophen', 'Ibuprofeno', 'Ibuprofenum', 'Jenaprofen', 'Algofen', 'Amelior', 'Amibufen', 'Antagil', 'Antalfene', 'Antarene', 'Antiflam', 'Artofen', 'Bruflam', 'Bufigen', 'Bukrefen', 'Buracaps', 'Citalgan', 'Combiflam', 'Dansida', 'Dentigoa', 'Dignoflex', 'Dolgirid', 'Dolmaral', 'Dolofen', 'Dolofort', 'Dologel', 'Dolomax', 'Doloren', 'Doltibil', 'Dorival', 'Duobrus', 'Dysdolen', 'Easifon', 'Exneural', 'Femadon', 'Femafen', 'Femapirin', 'Femidol', 'Fenspan', 'Fibraflex', 'Gelufene', 'Gynofug', 'Ibubest', 'Ibubeta', 'Ibucasen', 'Ibudolor', 'Ibuflamar', 'Ibugesic', 'Ibuhexal', 'Ibulagic', 'Ibuleve', 'Ibulgan', 'Ibumerck', 'Ibupirac', 'Junifen', 'Kratalgin', 'Lebrufen', 'Librofem', 'Malafene', 'Manypren', 'Mensoton', 'Neobrufen', 'Nerofen', 'Noalgil', 'Nobafon', 'Noritis', 'Novadol', 'Novogent', 'Nuprilan', 'Opturem', 'Oralfene', 'Ostarin', 'Paduden', 'Perofen', 'Ranofen', 'Relcofen', 'Rhinadvil', 'Sadefen', 'Salivia', 'Seclodin', 'Sednafen', 'Seklodin', 'Seskafen', 'Siyafen', 'Solpaflex', 'Sugafen', 'Suprafen', 'Syntofene', 'Tatanal', 'Unipron', 'Alaxan', 'Anafen', 'Artril', 'Bloom', 'Brofen', 'Bufeno', 'Bupron', 'Cesra', 'Cunil', 'Dalsy', 'Dolibu', 'Dolven', 'Duafen', 'Emflam', 'Eputex', 'Ergix', 'Faspic', 'Fendol', 'Gofen', 'Grefen', 'Ibudol', 'Ibufug', 'Ibugel', 'Ibugen', 'Ibular', 'Ibulav', 'Ibumed', 'Ibusal', 'Ibutid', 'Inflam', 'Inoven', 'Ipren', 'Irfen', 'Isodol', 'Kesan', 'Lopane', 'Melfen', 'Midol 200', 'Moment', 'Narfen', 'Ozonol', 'Provon', 'Rofen', 'Rufin', 'Rupan', 'Stelar', 'Tempil', 'Tofen', 'Tonal', 'Upfen', 'Zofen', 'Drin', 'Ibol', 'Pediatric Advil', 'Apo-Ibuprofen', 'Brufen Retard', 'Deep Relief', 'Dolo-Dolgit', 'Ibu-Attritin', 'Neo-Helvagit', 'Novo-Profen', 'Ibu-slow', 'Neo-Mindol', 'Dolofen-F', 'Donjust B', 'Nagifen-D', 'Dura-Ibu', ""Children's Advil"", 'Motrin IB', ""Children's Motrin"", 'Togal N', '4-Isobutyl-alpha-methylphenylacetic acid', 'ACHES-N-PAIN', 'Dularbuprofen', 'Caldolor', 'Ibu-Tab 200', 'Ibuprofene', 'Ibuprophen', 'Pedea', 'alpha-(4-Isobutylphenyl)propionic acid', ""Children's Ibuprofen"", 'IP-82', 'Kontagripp Mono', 'Tabalon 400', 'Novo Dioxadol', 'Schmerz-Dolgit', 'Junior Strength Advil', '58560-75-1', 'Brufen 400', 'Emflam-200', 'DOLO PUREN', 'Hemagene Tailleur', 'Junior Strength Motrin', 'Act-3', 'Ak+C2278tren', 'Advil Liqui-Gels', 'Adex 200', 'Codral Period Pain', 'Junior Strength Ibuprofen', '(+-)-Ibuprophen', ""Children's Elixsure"", 'RD 13621', 'Am-Fam 400', 'IB-100', 'Alivium', '(+-)-p-Isobutylhydratropic acid', 'Advil migraine', 'U-18,573', 'Perrigo ibuprofen', 'Hydratropic acid, p-isobutyl-', '(4-Isobutylphenyl)-alpha-methylacetic acid', 'VUFB 9649', 'p-Isobutyl-2-phenylpropionic acid', 'MOTRIN MIGRAINE PAIN', '(+-)-2-(p-Isobutylphenyl)propionic acid', 'UCB 79171', 'alpha-(p-isobutylphenyl)propionic acid', 'CCRIS 3223', 'CHEBI:5855', 'rac Ibuprofen', ""CHILDREN'S ADVIL-FLAVORED"", 'HSDB 3099', 'UNII-WK2XYI10QM', 'Ibuprofene [INN-French]', 'Ibuprofenum [INN-Latin]', 'Advil Migraine Liqui-Gels', 'Racemic ibuprofen', 'WK2XYI10QM', 'Ibuprofeno [INN-Spanish]', 'alpha-p-Isobutylphenylpropionic acid', 'EINECS 239-784-6', 'Midol Liquid Gels', '(+-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-', 'NSC 256857', 'NSC-256857', 'BRN 2049713', 'alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'U 18573', 'U-18573', 'DTXSID5020732', 'Ibu', '2-(4-ISOBUTYLPHENYL)PROPIONIC ACID', 'M01AE01', '(+/-)-p-Isobutylhydratropic acid', '2-(p-Isobutylphenyl)propionic acid', 'MFCD00010393', 'NSC256857', 'CHEMBL521', '2-(4-Isobutyl-phenyl)-propionic acid', 'Acide (isobutyl-4-phenyl)-2 propionique', 'DTXCID90732', 'alpha-Methyl-4-(isobutyl)phenylacetic acid', 'MLS000069733', '(+/-)-2-(4-Isobutylphenyl)Propanoic Acid', 'Dolofin', 'Esprenit', 'R.D. 13621', 'Fenbid', 'Zafen', 'EC 239-784-6', 'COMBUNOX COMPONENT IBUPROFEN', 'REPREXAIN COMPONENT IBUPROFEN', 'VICOPROFEN COMPONENT IBUPROFEN', 'IBUPROFEN COMPONENT OF COMBUNOX', 'Ibuprofen [USAN:USP:INN:BAN:JAN]', 'SINE-AID IB COMPONENT IBUPROFEN', 'IBUPROFEN COMPONENT OF REPREXAIN', 'IBUPROFEN COMPONENT OF VICOPROFEN', '.alpha.-(p-isobutylphenyl)propionic acid', 'NCGC00015529-09', '.alpha.-(4-Isobutylphenyl)propionic acid', 'Acide (isobutyl-4 phenyl)-2 propionique', 'SMR000058184', 'IBUPROFEN COMPONENT OF SINE-AID IB', '(+/-)-2-(p-isobutylphenyl)propionic acid', '4-Isobutyl-.alpha.-methylphenylacetic acid', 'Ibuprofene (INN-French)', 'Ibuprofenum (INN-Latin)', 'ADVIL ALLERGY SINUS COMPONENT IBUPROFEN', 'Ibuprofeno (INN-Spanish)', 'IBUPROFEN (MART.)', 'IBUPROFEN [MART.]', 'IBUPROFEN (USP-RS)', 'IBUPROFEN [USP-RS]', ""CHILDREN'S ADVIL COLD COMPONENT IBUPROFEN"", 'ADVIL CONGESTION RELIEF COMPONENT IBUPROFEN', ""CHILDREN'S MOTRIN COLD COMPONENT IBUPROFEN"", 'IBUPROFEN COMPONENT OF ADVIL ALLERGY SINUS', ""Advil, Children's"", '.alpha.-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'IBUPROFEN COMPONENT OF ADVIL CONGESTION RELIEF', ""IBUPROFEN COMPONENT OF CHILDREN'S ADVIL COLD"", ""IBUPROFEN COMPONENT OF CHILDREN'S MOTRIN COLD"", 'IBUPROFEN (EP MONOGRAPH)', 'IBUPROFEN (USP IMPURITY)', 'IBUPROFEN [EP MONOGRAPH]', 'IBUPROFEN [USP IMPURITY]', 'IBUPROFEN (USP MONOGRAPH)', 'IBUPROFEN [USP MONOGRAPH]', 'Midol IB Cramp Relief', 'Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, (A+/-)-', 'Bayer Select Pain Relief', 'Ibuprofen (USAN:USP:INN:BAN:JAN)', '2-(4-isobutylphenyl)propanoate', 'Motrin IB Gelcaps', 'alpha-(4-Isobutylphenyl)propionate', 'CAS-15687-27-1', 'Motrin (TN)', 'Advil (TN)', ""Children's Elixsure IB"", 'SR-01000000214', 'Actrogel', 'Cedaprin', 'Ibupril', 'IbuprofenJunior', 'Ibuprox', 'Probufen', 'Proprinal', 'Aktren', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-', 'ibuprofeninfants', 'Ibutab', 'kidgets infants', 'MotrinInfants', 'DragonTabs', 'Ibux', 'Advil Liquigels', 'Childrens Advil', 'CounterActIB', 'Dolex Children', 'Dover Addaprin', 'Ibuprofen Mini', 'Ibuprofen Minis', 'Ibuprofen Oral', 'ibuprofen tablet', 'Infants Motrin', 'profen ibinfants', 'Uline Ibuprofen', 'Welby Ibuprofen', 'Xpect Ibuprofen', 'Ibuprofen Ib', 'Infants Advil', 'Medique Iprin', 'Flex-prin', 'CDT-ibuprofen', 'Childrens Motrin', 'Dolex Flex', 'Equate Ibuprofen', 'IbuprofenSoftgels', 'Leader Ibuprofen', 'MFCD00069290', 'Nurofen Meltlets', 'Rexall Ibuprofen', 'Zee Ibutab', 'Profen Ib', 'Aramark Ibuprofen', 'Assured Ibuprofen', 'Ibuprofen Tablets', 'IbuprofenChildrens', 'Infants Ibuprofen', 'Sunmark Ibuprofen', 'Topcare Ibuprofen', 'AeroTab Ibuprofen', 'CareOne Ibuprofen', 'IbuprofenDye Free', 'IbuprofenDye-Free', 'Fast Pain Relief', 'Rx Act Ibuprofen', '(y)-Ibuprofen', 'Equaline Ibuprofen', 'Ibuprofen Migraine', 'Ibuprofen Softgels', 'Ibuprofen Thompson', 'profen IBchildrens', 'Redicare Ibuprofen', 'Ibuprofen 200mg', 'Ibuprofen,(S)', '(+) ibuprofen', 'Childrens Ibuprofen', 'Unishield Ibuprofen', 'Care One Ibuprofen', 'Circle K Ibuprofen', 'Dye Free Ibuprofen', 'Dye-Free Ibuprofen', 'IBU Tabs', 'Ibuprofen (Advil)', 'MoreBrand Ibuprofen', 'Acide (isobutyl-4-phenyl)-2 propionique [French]', '(?)-Ibuprofen', 'CAREALL Ibuprofen', 'Ibuprofen 200', 'Motrin IB Migraine', 'Dg Health Ibuprofen', 'Ibuprofen [USAN]', 'Moorebrand Ibuprofen', 'dye-free pain relief', 'Ibuprofen 200 mg', 'Medi-first Ibuprofen', 'Basic Care Ibuprofen', 'EPROBRON', 'Good Sense Ibuprofen', 'IBUOROFEN', 'IBUPAK', 'IBUPFROFEN', 'Otis Clapp Ultraprin', 'Sound Body Ibuprofen', 'Sunmark Ibuprofen Ib', 'Caring mill ibuprofen', 'Ibuprofen (NSAID)', 'Up and Up Ibuprofen', 'p-Isobutylhydratropate', 'Health Mart Ibuprofen', 'Pain Relief Ibuprofen', 'Combunox (Salt/Mix)', 'I buprofen 200 mg', 'IBUPROFEN CA', 'KOSHER MEDS', '(A+/-)-Ibuprofen', 'betr remedies ibuprofen', 'Clear Choice Ibuprofen', 'Crane Safety Ibuprofen', 'Henry Schein Ibuprofen', 'Medique at Home Iprin', 'Members Mark Ibuprofen', 'sunmark ibuprofeninfants', 'Direct Safety Ibuprofen', 'Harris Teeter Ibuprofen', ""INFANT'S ADVIL"", 'Spectrum_000849', 'leader infants ibuprofen', 'equate ibuprofenchildrens', 'IBUPROFEN [INN]', 'IBUPROFEN [JAN]', 'Opera_ID_554', 'care one ibuprofeninfants', 'IBUPROFEN [MI]', 'Preferred Plus Ibuprofen', 'rx act ibuprofenchildrens', 'Signature Care Ibuprofen', 'Ibuprofen, Caseys 4good', 'VALUMEDS IBUPROFEN', 'Childrens Ibuprofen fruit', 'Childrens Ibuprofen grape', 'IBUPROFEN [HSDB]', 'IBUPROFEN [INCI]', 'Ibuprofen Mini 200 mg', 'Sunmark ibuprofenchildrens', 'Topcare ibuprofenchildrens', 'Family Wellness Ibuprofen', 'First Aid Only Ibuprofen', 'Handy Solutions Ibuprofen', 'Health Mart Ibuprofen Ib', 'IBUPROFEN200 MG', 'Lil Drug Store Ibuprofen', 'Physicians Care Ibuprofen', 'Spectrum2_000129', 'Spectrum3_000465', 'Spectrum4_000015', 'Spectrum5_000862', 'Topcare Infants Ibuprofen', 'Welby Childrens Ibuprofen', 'Childrens Ibuprofen 100', 'IBUPROFEN [VANDF]', 'IBUPROFEN Tablet coated', 'Ibuprofen Tablets, coated', 'IbuprofenImmediate Release', 'Dye-Free Ibuprofen 200', 'Equaline ibuprofenchildrens', 'Medi-first Plus Ibuprofen', 'WLN: QVY&R DIY', 'careone childrens ibuprofen', 'CBMicro_005634', 'COMPRESSO IBU 66', 'Green Guard Ibupro Relief', 'IBUPROFEN 100', 'IBUPROFEN 250', 'Leader Childrens Ibuprofen', 'Care One ibuprofenchildrens', 'COMPRESSO IBU 66S', 'Epitope ID:139973', 'Good Sense ibuprofeninfants', 'p-isobutyl-hydratropic acid', 'Topcare Childrens Ibuprofen', 'I 4883', 'basic care infants ibuprofen', 'Cambridge id 5152402', 'family wellness ibuprofen ib', 'IBUPROFEN [WHO-DD]', 'IBUPROFEN [WHO-IP]', 'SCHEMBL3001', 'Equaline Childrens Ibuprofen', 'Ibuprofen Capsules 200 mg', 'Kirkland Signature Ibuprofen', '24/7 Life IBUPROFEN', 'Berkley and Jensen Ibuprofen', 'McKesson Ibuprofen 200 mg', '365 everday value ibuprofen', 'Childrens Ibuprofen bubblegum', 'Dye Free Childrens Ibuprofen', 'Green Guard Ibuprofen Relief', 'Isobutylpropanoicphenolic acid', 'Lopac0_000691', 'BSPBio_002170', 'Concentrated ibuprofen infants', 'Good Sense IbuprofenChildrens', 'Help I Have An Aching Body', 'IBUPROFEN [EMA EPAR]', 'KBioGR_000389', 'KBioSS_001329', '365 everyday value ibuprofen', 'APROFENREGULAR STRENGTH', 'DG Health childrens ibuprofen', 'Ibuprofen tablet, film-coated', 'MLS001146965', 'p-Isobutyl-2-phenylpropionate', 'Pain Relief Anti Inflammatory', 'sunmark childrens ibuprofen ib', 'BIDD:GT0050', 'COMPRESSO IBU 85 PAR', 'DivK1c_000887', 'Harris Teeter IbuprofenInfants', 'SPECTRUM1500347', 'Basic Care Childrens Ibuprofen', 'caring mill childrens ibuprofen', 'core values childrens ibuprofen', 'Easy Care First Aid Ibuprofen', 'Good Sense Childrens Ibuprofen', 'Ibuprofen, >=98% (GC)', 'Preferred Plus Ibuprofen 200', 'Quality Choice Ibuprofen 200', 'Sound Body Childrens Ibuprofen', 'SPBio_000178', 'Up and Up Childrens Ibuprofen', 'Ibuprofen (JP17/USP/INN)', 'Ibuprofen, 1mg/ml in Methanol', 'Pain Reliever / Fever Reducer', 'alpha-p-Isobutylphenylpropionate', 'GTPL2713', 'Health Mart Childrens Ibuprofen', 'Kirkland Signature Ibuprofen Ib', 'Motrin IB Gelcaps (Salt/Mix)', 'Pain Relief-Ibuprofen 200 mg', 'parents choice infants ibuprofen', 'IBUPROFEN [ORANGE BOOK]', 'Ibuprofen Tablets USP, 200mg', '2-p-isobutylphenylpropionic acid', 'Good Neighbor Pharmacy Ibuprofen', 'Signature Care Infants Ibuprofen', 'Toxicology Saliva Collection Kit', 'HEFNNWSXXWATRW-UHFFFAOYSA-', 'HMS502M09', 'KBio1_000887', 'KBio2_001329', 'KBio2_003897', 'KBio2_006465', 'KBio3_001390', 'Advil Cold & Sinus (Salt/Mix)', 'C01CB16', 'Childrens Ibuprofen 100Dye Free', 'G02CC01', 'Harris Teeter Childrens Ibuprofen', 'M02AA13', 'R02AX02', 'Childrens Ibuprofen blue raspberry', 'Ibuprofen 1.0 mg/ml in Methanol', 'NINDS_000887', 'Sine-Aid IB Caplets (Salt/Mix)', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl), (+-)-', 'Health Mart childrens ibuprofen ib', 'HMS1920F15', 'HMS2089P05', 'HMS2091N03', 'HMS2230N04', 'HMS3259G05', 'HMS3262K03', 'HMS3372M09', 'HMS3649M11', 'HMS3651A15', 'HMS3884I04', 'IBUPROFEN Capsule, Liquid-filled', 'Pharmakon1600-01500347', 'Signature Care Childrens Ibuprofen', 'Childrens Ibuprofen Oral Suspension', 'Family Wellness Childrens Ibuprofen', 'IBUPROFENUM [WHO-IP LATIN]', 'Pediacare Childrens Ibuprofen Berry', 'BCP10423', 'BCP20325', 'BCP25225', 'ZAG-1701', '( inverted question mark)-Ibuprofen', '(.+-.)-p-Isobutylhydratropic acid', ""Children's Elixsure IB (Salt/Mix)"", 'IbuprofenPain Reliever/Fever Reducer', 'Tox21_110170', 'Tox21_201384', 'Tox21_302829', 'Tox21_500691', '1189866-35-0 (unlabeled)', ""2-(4'-isobutylphenyl)propionic acid"", '2-(4-isobutylphenyl) propanoic acid', '2-(4-isobutylphenyl) propionic acid', '2-(4-isobutylphenyl)-propionic acid', 'BDBM50009859', 'CCG-38947', 'COMBOGESIC COMPONENT IBUPROFEN', 'NSC757073', 's1638', '(.+/-.)-p-Isobutylhydratropic acid', '2-(4-isobutylphenyl)-propionoic acid', 'Ibuprofen Pain Reliever/fever Reducer', 'IbuprofenPain Releiver/ Fever Reducer', 'IbuprofenPain Reliever/ Fever Reducer', ""2-(4'-isobutylphenyl)-propionic acid"", 'AKOS003237488', 'AKOS016340658', 'IbuprofenFast relief medicine for pain', 'Propanoic acid, 2-(4-isobutylphenyl)', 'Tox21_110170_1', '( inverted exclamation markA)-Ibuprofe', 'CS-1931', 'DB01050', 'KS-5029', 'LP00691', 'NC00458', 'NSC-757073', 'SB19113', 'SDCCGSBI-0050669.P005', 'ST-1482', 'alpha-(4-isobutylphenyl)-propionic acid', 'alpha-(p-isobutylphenyl)-propionic acid', 'Cabinet Pain Reliever and Fever Reducer', 'IBUPROFEN COMPONENT OF COMBOGESIC', 'IDI1_000887', '2-(4-Isobutylphenyl)propionic Acid-d3;', 'Good Neighbor Pharmacy ibuprofenchildrens', 'NCGC00015529-04', 'NCGC00015529-05', 'NCGC00015529-06', 'NCGC00015529-07', 'NCGC00015529-08', 'NCGC00015529-10', 'NCGC00015529-12', 'NCGC00015529-13', 'NCGC00015529-14', 'NCGC00015529-15', 'NCGC00015529-18', 'NCGC00015529-32', 'NCGC00089819-02', 'NCGC00089819-03', 'NCGC00089819-04', 'NCGC00089819-05', 'NCGC00089819-06', 'NCGC00089819-07', 'NCGC00256416-01', 'NCGC00258935-01', 'NCGC00261376-01', 'rac Ibuprofen (1.0 mg/mL in Methanol)', 'AC-11312', 'BI166241', 'HY-78131', 'NCI60_002065', 'SY046826', 'SY068330', 'Good Neighbor Pharmacy Childrens Ibuprofen', 'Ibuprofen, Vetec(TM) reagent grade, 97%', 'SBI-0050669.P004', '.alpha.-2-(p-Isobutylphenyl)propionic acid', 'Ibuprofen, meets USP testing specifications', '(.+-.)-2-(p-Isobutylphenyl)propionic acid', '4-Isobutylphenyl)-.alpha.-methylacetic acid', 'AM20060782', 'BB 0258487', 'EU-0100691', 'FT-0601629', 'FT-0642971', 'FT-0655194', 'FT-0670257', 'FT-0670258', 'Health Sense Infants IbuprofenOral Suspension', 'I0415', 'Ibuprofen Directly compressible granules 66%', 'NS00000214', 'SW203738-2', '(.+/-.)-2-(p-Isobutylphenyl)propionic acid', 'Ibuprofen, VETRANAL(TM), analytical standard', '(r/s)-alpha-methyl-4-isobutylphenylacetic acid', 'C01588', 'D00126', 'EN300-120638', 'Ibuprofen (NSAID)Pain Releiver/ Fever Reducer', 'Ibuprofen(NSAID) Pain Releiver/ Fever Reducer', 'AB00052020-16', 'AB00052020-17', 'AB00052020_18', 'AB00052020_19', '(RS)-2-(4-(2-Methylpropyl)phenyl)propanoic acid', 'A831926', 'Q186969', 'Up and Up Dye Free Infants Concentrated Ibuprofen', 'J-009349', 'SR-01000000214-2', 'SR-01000000214-4', 'BRD-A17655518-001-02-0', 'BRD-A17655518-001-12-9', 'SR-01000000214-13', 'F2173-0233', 'Ibuprofen, British Pharmacopoeia (BP) Reference Standard', 'Z1695709473', '(+/-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid', 'Ibuprofen, European Pharmacopoeia (EP) Reference Standard', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl), (+/-)-', 'Ibuprofen, United States Pharmacopeia (USP) Reference Standard', 'Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl), (.+/-.)-', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL), (+/-)-', 'Dexibuprofen;(S)-Ibuprofen; L 669455; L-669,455, MK 233; MK-233', 'Ibuprofen, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ibuprofen for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)', 'Genpril', 'MFCD00069289', 'Ibuprofen - Adooq Bioscience', 'Ibuprofen-[U-Ring-13C6]', 'ACT03248', 'ALBB-025647', 'BBL010660', 'STK177358', '( inverted exclamation markA)-Ibuprofen', 'DB-043333', 'DB-071312', '2-(4-Isobutylphenyl)-propionic acid ; alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid ;  p-Isobutylhydratropic acid', '(±)-Ibuprofen', 'ibuprofen', 'Ibuprofen', '15687-27-1']"	206.13068	2.9637800000000007	missing	mcebio	pluskal_mce_1D2_H6_id
CYADPSMQNARVII-UHFFFAOYSA-N	CYADPSMQNARVII	COc1c(C(N)=O)sc(-c2cc(NC(=O)C3CC3)ncc2)n1	COc1c(C(N)=O)sc(-c2cc(NC(=O)C3CC3)ncc2)n1	GSK-3beta inhibitor 2	['GSK-3beta inhibitor 2', '1702428-31-6', '2-(2-(Cyclopropanecarboxamido)pyridin-4-yl)-4-methoxythiazole-5-carboxamide', 'GSK-3|A inhibitor 2', 'CHEMBL3410089', '2-[2-(cyclopropanecarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide', '2-(2-cyclopropaneamidopyridin-4-yl)-4-methoxy-1,3-thiazole-5-carboxamide', 'GSK-3?? inhibitor 2', 'GTPL9811', 'SCHEMBL22374870', 'BDBM50074681', 'AKOS040733305', 'BS-46169', 'DB-149201', 'HY-130795', 'CS-0113735', 'G17434', 'GSK-3beta inhibitor 3 [PMID: 25845281]', 'GSK-3beta inhibitor 1 [Jiang et al., 2018]', '2-[2-[(Cyclopropylcarbonyl)amino]-4-pyridinyl]-4-methoxy-5-thiazolecarboxamide', 'GSK-3β inhibitor 2', 'GSK-3beta inhibitor 2', 'GSK-3β inhibitor 2', '1702428-31-6']	318.078661	0.3833499999999994	positive	mcebio	pluskal_mce_1D2_H6_id
HSSLDCABUXLXKM-UHFFFAOYSA-N	HSSLDCABUXLXKM	O=c1ccc2nc3c(cc(O)cc3)oc-2c1	O=c1ccc2nc3c(cc(O)cc3)oc-2c1	Resorufin	['Resorufin', '635-78-9', '7-Hydroxy-3H-phenoxazin-3-one', '7-Hydroxyphenoxazin-3-one', 'Resorufine', '3H-Phenoxazin-3-one, 7-hydroxy-', 'NSC 12097', 'MFCD00128991', 'NSC12097', 'A3NUS7K96S', 'Resorufin, High purity standard', 'CHEBI:51602', 'NSC-12097', 'EINECS 211-241-8', 'BRN 0174850', 'Hydroxyphenazone', 'Resorufin, 95%', 'UNII-A3NUS7K96S', 'US9216974,Resorufin', 'SCHEMBL8066', '4-27-00-02263 (Beilstein Handbook Reference)', 'Resorufin, Dye content 95 %', 'CHEMBL1185321', 'DTXSID3060906', 'BCBcMAP01_000141', 'BDBM195591', '7-Hydroxy-3H-phenoxazin-3-one #', 'CCG-36357', 'AKOS015916378', 'FS-5650', 'SMP1_000256', 'NCI60_000493', 'SY052550', 'HY-123533', 'CS-0082928', 'NS00015035', 'R0012', 'EN300-197431', 'T72749', 'A937219', 'Q27122674', 'Z1513803227', 'Resorufin-[d6]', 'Resorufin', 'Resorufin', '635-78-9']	213.042593	1.6274399999999998	missing	mcebio	pluskal_mce_1D2_H6_id
RBCOYOYDYNXAFA-UHFFFAOYSA-N	RBCOYOYDYNXAFA	Cc1ncc(COP(=O)(O)O)c(C)c1O	Cc1ncc(COP(=O)(O)O)c(C)c1O	883-84-1	"['883-84-1', '(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE', ""4-Deoxypyridoxine 5'-phosphate"", 'NSC29870', ""4'-DEOXYPYRIDOXINE PHOSPHATE"", '5-hydroxy-4,6-dimethyl-3-pyridinemethanol, 3-(dihydrogen phosphate)', '4-Deoxypyridoxine 5-phosphate', 'NSC-29870', 'Deoxypyridoxine-P', '1ggn', 'NSC 29870', 'NCIStruc1_000362', 'NCIStruc2_000402', 'CHEMBL1235333', 'SCHEMBL12727925', 'DTXSID60236944', 'HY-N2553', 'NCI29870', 'CCG-37975', 'NCGC00013364', 'AKOS037515457', 'NCGC00013364-02', 'NCGC00013364-03', 'NCGC00096481-01', 'NCI60_002500', 'CS-0022825', 'G12138', 'Q27464474', '(5-hydroxy-4,6-dimethyl-3-pyridyl)methyl dihydrogen phosphate', '(5-hydroxy-4,6-dimethyl-3-pyridinyl)methyl dihydrogen phosphate', '5-Hydroxy-4,6-dimethyl-3-pyridinemethanol 3-(dihydrogen phosphate)', '(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYLDIHYDROGENPHOSPHATE', 'FT-0618334', '5-(Phosphonooxymethyl)-2,4-dimethyl-3-pyridinol', '883-84-1', ""4-Deoxypyridoxine 5'-phosphate"", '883-84-1']"	233.045309	0.3867999999999998	missing	mcebio	pluskal_mce_1D2_H6_id
DHSSDEDRBUKTQY-UHFFFAOYSA-N	DHSSDEDRBUKTQY	C=CCN1CCc2c(CC1)sc(N)n2	C=CCN1CCc2c(CC1)sc(N)n2	Talipexole	['Talipexole', '101626-70-4', 'Talipexole [INN]', '6-prop-2-enyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine', 'Domin', '7AM2J46Z1Y', 'CHEMBL279085', 'DTXSID8046321', '6-allyl-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepin-2-amine', 'Talipexole (INN)', 'NCGC00163160-01', 'Talipexol [Spanish]', '6-Allyl-2-amino-5,6,7,8-tetrahydro-4H-thiazolo(4,5-d)azepine', '4H-Thiazolo[4,5-d]azepin-2-amine, 5,6,7,8-tetrahydro-6-(2-propen-1-yl)-', 'Talipexolum [Latin]', 'DTXCID6026321', 'Talipexolum', 'Talipexol', 'CAS-101626-70-4', 'UNII-7AM2J46Z1Y', 'P-Tolylacetylchloride', 'TALIPEXOLE [MI]', 'Biomol-NT_000038', 'cid_5374', 'TALIPEXOLE [WHO-DD]', 'SCHEMBL49817', 'BHT920', 'BPBio1_001257', 'GTPL5442', 'BDBM86053', 'CHEBI:93327', 'B-HT920', 'HY-A0040', 'Tox21_112020', 'AKOS030526065', 'Tox21_112020_1', 'NSC_104870', 'NCGC00163160-02', 'NCGC00163160-03', 'NCGC00163160-04', 'CAS_101626-70-4', 'FT-0631016', 'NS00120998', 'C13994', 'D08558', 'L001140', 'SR-01000722008', 'Q7679540', 'SR-01000722008-2', 'BRD-K75615183-001-01-7', '6-prop-2-enyl-4,5,7,8-tetrahydrothiazolo[4,5-d]azepin-2-amine', '6-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepin-2-amine', '36085-73-1', 'Talipexole dihydrochloride', 'B-HT 920', 'B-HT 920 dihydrochloride', 'talipexole HCl', 'Talipexole (dihydrochloride)', '6-Allyl-2-amino-5,6,7,8-tetrahydro-4H-thiazolo(4,5-d)azepine dihydrochloride', '6-allyl-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepin-2-amine dihydrochloride', 'B-HT 920 (dihydrochloride)', '9R6E1D8H1O', 'Talipexole hydrochloride (JAN)', 'TALIPEXOLE HYDROCHLORIDE [JAN]', '5,6,7,8-Tetrahydro-6-(2-propen-1-yl)-4H-thiazolo[4,5-d]azepin-2-amine dihydrochloride', '6-prop-2-enyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;dihydrochloride', 'Talipexole Didhydrochloride', 'UNII-9R6E1D8H1O', 'iso-Talipexole, Dihydrochloride', 'Talipexole 2HCl', 'Domin (TN)', '3,4-Difluorobenzontirle', '2-Amino-6-allyl-4,5,7,8-tetrahydro-6H-thiazolo(5,4-d)azepin-dihydrochlorid [German]', '4H-Thiazolo(4,5-d)azepin-2-amine, 5,6,7,8-tetrahydro-6-(2-propenyl)-, dihydrochloride', '5,6,7,8-Tetrahydro-6-(2-propenyl)-4H-thiazolo(4,5-d)azepin-2-amine dihydrochloride', 'SCHEMBL423325', 'CHEBI:32179', 'BHT-920', 'DTXSID20189669', 'B-HT-920', 'HY-A0008', '2-Amino-6-allyl-4,5,7,8-tetrahydro-6H-thiazolo(5,4-d)azepin-dihydrochlorid', 'AKOS024457280', 'CS-0377', 'TALIPEXOLE DIHYDROCHLORIDE [MI]', '6-prop-2-enyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine,dihydrochloride', 'TALIPEXOLE HYDROCHLORIDE [MART.]', 'TALIPEXOLE HYDROCHLORIDE [WHO-DD]', 'AC-26356', 'MS-24003', 'FT-0663098', 'D01505', 'E98651', 'A913568', 'B-HT 920 dihydrochloride, solid, >=98% (HPLC)', 'Q27272940', '6-Allyl-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepin-2-ylamine dihydrochloride', 'Talipexole', 'Talipexole dihydrochloride', '36085-73-1']	209.098668	0.8218699999999999	missing	mcebio	pluskal_mce_1D2_H6_id
HXLAFSUPPDYFEO-UHFFFAOYSA-N	HXLAFSUPPDYFEO	COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1	COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1	Bevantolol	['Bevantolol', '59170-23-9', 'Bevantololum', 'Bevantololum [INN-Latin]', '1-(3,4-Dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol', '1-((3,4-Dimethoxyphenethyl)amino)-3-(m-tolyloxy)propan-2-ol', '1-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol', 'NSC-132348', '1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol', '34ZXW6ZV21', 'CHEBI:238698', '1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol', '1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol', '1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol', 'Bevantolol [INN:BAN]', '(+-)-bevantolol', '(+/-)-Bevantolol; DL-Bevantolol; NSC 132348', 'BRN 2769444', 'UNII-34ZXW6ZV21', '(+/-)-bevantolol', 'BEVANTOLOL [MI]', 'BEVANTOLOL [INN]', 'BEVANTOLOL [WHO-DD]', 'SCHEMBL49721', 'MLS003876814', 'CHEMBL314010', 'DTXSID70860597', 'HXLAFSUPPDYFEO-UHFFFAOYSA-N', 'HMS3604B08', 'HY-A0249', 'NSC132348', '2-Propanol, 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-', 'AKOS016014301', 'DB01295', 'NSC 132348', 'SMR002529477', '()-Bevantolol; DL-Bevantolol; NSC 132348', 'EN300-741859', 'A917858', 'L013370', 'Q1956953', 'Z31382955', '1-[[2-(3,4-dimethoxyphenyl) ethyl]amino]-3-(3-methyl-phenoxy)-2-propanol', '(+/-)-1-((3,4-DIMETHOXYPHENETHYL)AMINO)-3-(M-TOLYLOXY)-2-PROPANOL', '2-PROPANOL, 1-((2-(3,4-DIMETHOXYPHENYL)ETHYL)AMINO)-3-(3-METHYLPHENOXY)-, (+/-)-', '1-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-2-propanol', '42864-78-8', 'Bevantolol (hydrochloride)', 'bevantolol hydrochloride', 'Bevantolol HCl', 'Vantol', '1-((3,4-Dimethoxyphenethyl)amino)-3-(m-tolyloxy)propan-2-ol hydrochloride', 'Calvan', 'Cl 775', 'CL-775', '4VB9HU07BC', 'DTXSID5048633', 'SOM3355', 'SOM-3355', '(+-)-1-((3,4-Dimethoxyphenethyl)amino)-3-(m-tolyloxy)-2-propanol hydrochloride', '1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride', '42864-78-8 (HCl)', '1-((34-Dimethoxyphenethyl)amino)-3-(m-tolyloxy)propan-2-ol hydrochloride', '1-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-2-propanol Hydrochloride', '1-((3,4-Dimethoxyphenethyl)amino)-3-(m-tolyloxy)propan-2-ol HCl', '1-((2-(3,4-DIMETHOXYPHENYL)ETHYL)AMINO)-3-(3-METHYLPHENOXY)-2-PROPANOL HYDROCHLORIDE', 'CHEBI:31282', 'Bevantololhydrochloride', 'Bevantolol hydrochloride [USAN]', 'UNII-4VB9HU07BC', '1-[(3,4-Dimethoxyphenethyl)amino]-3-(m-tolyloxy)propan-2-ol Hydrochloride', 'Bevantolol hydrochloride [USAN:JAN]', 'Calvan (TN)', 'Vantol (TN)', 'Bevantol hydrochloride', '1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride', 'NC-1400 hydrochloride', 'NCGC00182040-01', 'SCHEMBL122636', 'CHEMBL2106060', 'DTXCID8028559', 'BCP12096', 'Tox21_112977', 'AC-902', 'Bevantolol hydrochloride (JAN/USAN)', 'BEVANTOLOL HYDROCHLORIDE [MI]', 'CI-775', 'MFCD00941389', 's5042', 'BEVANTOLOL HYDROCHLORIDE [JAN]', '1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)propan-2-ol hydrochloride', 'AKOS015849685', 'CCG-268427', 'NC-1400', '2-Propanol, 1-((3,4-dimethoxyphenethyl)amino)-3-(m-tolyloxy)-, monohydrochloride', 'BEVANTOLOL HYDROCHLORIDE [MART.]', 'BEVANTOLOL HYDROCHLORIDE [WHO-DD]', '111GE008', '2-Propanol, 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-, hydrochloride, (+-)-', 'AS-12365', 'CAS-42864-78-8', 'DB-050980', 'HY-121186', 'B5372', 'CS-0080735', 'FT-0639809', 'D01369', 'A872804', 'EN300-19769275', 'Q27114262', '(+/-)-1-((3,4-DIMETHOXYPHENETHYL)AMINO)-3-(M-TOLYLOXY)-2-PROPANOL HYDROCHLORIDE', '2-Propanol, 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-, HCl', '2-Propanol, 1-[[2-(3,4-dimethoxyphenyl)ethyl]Amino]-3-(3-methylphenoxy), hydrochloride', '2-Propanol, 1-[[2-(3,4-dimethoxyphenyl)ethyl]Amino]-3-(3methylphenoxy), hydrochloride', '2-Propanol,1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-,hydrochloride', '2-PROPANOL, 1-((2-(3,4-DIMETHOXYPHENYL)ETHYL)AMINO)-3-(3-METHYLPHENOXY)-, HYDROCHLORIDE, (+/-)-', 'Bevantolol', 'Bevantolol (hydrochloride)', '42864-78-8']	345.194008	1.0875700000000008	positive	mcebio	pluskal_mce_1D2_H6_id
LUCMNTLJAFTFDU-QMMMGPOBSA-N	LUCMNTLJAFTFDU	CC1(CCOC(=O)NCCCCC(N)C(=O)O)N=N1	CC1(CCOC(=O)NCCCC[C@H](N)C(=O)O)N=N1	1253643-88-7	['1253643-88-7', 'DiAzKs', '(S)-2-amino-6-((2-(3-methyl-3H-diazirin-3-yl)ethoxy)carbonylamino)hexanoic acid hydrochloride', '(2S)-2-amino-6-[2-(3-methyldiazirin-3-yl)ethoxycarbonylamino]hexanoic acid', '(2S)-2-amino-6-({[2-(3-methyl-3H-diazirin-3-yl)ethoxy]carbonyl}amino)hexanoic acid', 'H-L-Photo-Lysine*HCl', 'SCHEMBL875173', 'HY-D0853', 'MFCD28133397', 'AKOS024458501', 'MS-23862', 'PD069772', 'CS-0015136', 'G60975', 'EN300-19349775', 'N6-((2-(3-Methyl-3H-diazirin-3-yl)ethoxy)carbonyl)-L-lysine', 'N6-[[2-(3-Methyl-3H-diazirin-3-yl)ethoxy]carbonyl]-L-lysine', 'H-L-Photo-lysine (hydrochloride)', 'DiAzKs (hydrochloride)', '2421187-79-1', 'N6-((2-(3-Methyl-3H-diazirin-3-yl)ethoxy)carbonyl)-L-lysine hydrochloride', 'N6-((2-(3-Methyl-3H-diazirin-3-yl)ethoxy)carbonyl)-L-lysinehydrochloride', 'H-L-PHOTO-LYSINE HCL', 'HY-D0853A', 'AT25517', 'MS-24480', 'CS-0116276', '(2S)-2-amino-6-[2-(3-methyldiazirin-3-yl)ethoxycarbonylamino]hexanoic acid;hydrochloride', '1253643-88-7', 'H-L-Photo-lysine (hydrochloride)', None]	272.148455	0.8669000000000007	positive	mcebio	pluskal_mce_1D2_H7_id
VXTGHWHFYNYFFV-UHFFFAOYSA-N	VXTGHWHFYNYFFV	CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1	CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1	Albendazole oxide	['Albendazole oxide', 'Albendazole sulfoxide', 'Ricobendazole', '54029-12-8', 'Albendazole S-oxide', 'Rycobendazole', 'Albendazole-sulfoxide', '(+-)-Albendazole sulfoxide', 'Rycoben', 'methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate', 'RS 8852', 'MFCD00797922', 'Methyl 5-(propylsulfinyl)-2-benzimidazolecarbamate', '(+/-)-albendazole sulfoxide', 'Ricobendazole; Albendazole oxide', 'DTXSID4057768', 'CHEBI:16959', 'J39B52TV34', 'methyl N-[5-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'Carbamic acid, (5-propylsulfinyl)-1H-benzimidazol-2-yl)-, methyl ester', 'RS8852', 'RS-8852', 'Albendazole oxide (INN)', '122063-20-1', 'Albendazole-sulfoxide 100 microg/mL in Acetonitrile', 'ALBENDAZOLE OXIDE [INN]', 'Methyl [5-Propylsulphinyl)-1H-benzimidazol-2-yl]carbamate', 'methyl 5-(propylsulfinyl)-1H-benzo[d]imidazol-2-ylcarbamate', 'Methyl (6-(propylsulfinyl)-1H-benzo[d]imidazol-2-yl)carbamate', 'Albendazole oxyde', 'Albendazolum oxidum', 'Oxido de albendazol', 'Albendazole oxyde [INN-French]', 'Albendazolum oxidum [INN-Latin]', 'Oxido de albendazol [INN-Spanish]', 'Albendazole oxide [INN:BAN]', 'UNII-J39B52TV34', 'Methyl (5-propylsulfoxy)2-benzimidazolecarbamate', 'Albendazole sulphoxide', 'CHEMBL1665', 'MLS006011133', 'SCHEMBL321413', 'DTXCID5031557', 'Albendazole Oxide (Ricobendazole)', 'Ricobendazole, >=98% (HPLC)', 'VXTGHWHFYNYFFV-UHFFFAOYSA-N', 'ALBENDAZOLE SULFOXIDE [MI]', 'HMS2090E05', 'HMS3655E16', 'Tox21_113873', 'AC-016', 's1836', 'AKOS015905725', 'AKOS015961126', 'Carbamic acid, [5-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester', 'AS-7013', 'CCG-267255', 'DB13871', 'NCGC00253760-01', 'NCGC00253760-02', 'NCGC00386191-01', 'HY-12785', 'SMR004702911', 'SY059511', 'CAS-54029-12-8', 'ALBENDAZOLE IMPURITY B [EP IMPURITY]', 'CS-0012454', 'FT-0621944', 'NS00000010', 'SW219539-1', 'C02809', 'D07106', 'D81988', 'AB01275491-01', 'AB01275491_02', 'A829917', 'Methyl 5-(Propylsulfinyl)benzimidazole-2-carbamate', 'SR-05000001502', 'J-519545', 'SR-05000001502-1', 'Q27102154', 'Albendazole sulfoxide, VETRANAL(TM), analytical standard', 'Methoxy-N-[5-(propylsulfinyl)benzimidazol-2-yl]carboxamide', 'methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate', 'methyl N-(5-propylsulfinyl-1H-benzimidazol-2-yl)carbamate', 'Albendazole-sulfoxide 1000 microg/mL in Acetonitrile:Methanol', 'Methyl [5-(propane-1-sulfinyl)-1H-benzoimidazol-2-yl]-carbamate', 'METHYL N-(5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YL)CARBAMATE', 'N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamic acid methyl ester', '[5-(Propylsulfinyl)-1H-benzimidazol-2-yl]carbamic acid, methyl ester', 'METHYL (5-(PROPYLSULFINYL)-1H-BENZO(D)IMIDAZOL-2-YL)CARBAMATE', 'methyl N-[6-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'Carbamic acid, N-[5-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester?', '122063-21-2', 'DB-052462', 'Albendazole oxide', 'Albendazole sulfoxide', '54029-12-8']	281.083412	1.3417599999999998	both	mcebio	pluskal_mce_1D2_H7_id
BDGKKHWJYBQRIE-HHHXNRCGSA-N	BDGKKHWJYBQRIE	Cc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)C(c3ccc(Cl)cc3)C2)cnn1-c1cccc(C#N)c1	Cc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)[C@@H](c3ccc(Cl)cc3)C2)cnn1-c1cccc(C#N)c1	eIF4A3-IN-1	['eIF4A3-IN-1', '2095486-67-0', 'CHEMBL4073833', 'EX-A8462', 'BDBM50265561', 'AKOS040733081', 'MS-30511', 'HY-101513', 'CS-0021616', 'G16829', '3-[4-[(3S)-4-(4-bromobenzoyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]benzonitrile', 'eIF4A3-IN-1', 'eIF4A3-IN-1', '2095486-67-0']	587.072365	5.344240000000006	missing	mcebio	pluskal_mce_1D2_H7_id
DOMXUEMWDBAQBQ-WEVVVXLNSA-N	DOMXUEMWDBAQBQ	CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	terbinafine	['terbinafine', '91161-71-6', 'Lamisil', 'Lamasil', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine', 'Lamisil Tablet', 'SF-86-327', 'Lamisil AT', 'Terbinafina', 'SF 86-327', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine', 'terbinafin', 'Terbinafinum', 'Terbinex', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalene methanamine', 'UNII-G7RIW8S0XP', 'G7RIW8S0XP', 'BRN 4256376', 'CHEBI:9448', 'Terbinafine free base', 'DTXSID2023640', 'TDT 067', 'TDT-067', 'CHEMBL822', '1-NAPHTHALENEMETHANAMINE, N-(6,6-DIMETHYL-2-HEPTEN-4-YNYL)-N-METHYL-, (E)-', 'DTXCID703640', 'EC 618-706-8', '(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine', '91161-71-6 (free base)', 'OSURNIA COMPONENT TERBINAFINE', 'Zabel', 'TERBINAFINE COMPONENT OF OSURNIA', 'NCGC00159346-02', '(2E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine', 'N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-1-naphthalenemethanamine', 'TERBINAFINE (MART.)', 'TERBINAFINE [MART.]', '[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)[(naphthalen-1-yl)methyl]amine', 'TERBINAFINE (EMA EPAR VETERINARY)', 'TERBINAFINE [EMA EPAR VETERINARY]', 'Lamasil (TN)', 'CAS-91161-71-6', 'Terbinafine (USAN/INN)', 'Corbinal', 'Terbinafine [USAN:INN:BAN]', 'N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine hydrochloride', 'TERBINAFINE [MI]', 'Terbinafine, SF-86-327, Lamisil, TBNF', 'TERBINAFINE [INN]', 'TERBINAFINE [USAN]', 'TERBINAFINE [VANDF]', 'SCHEMBL36794', 'SCHEMBL37843', 'TERBINAFINE [WHO-DD]', 'MLS006011885', 'BIDD:GT0825', 'Terbinafine (Lamisil, Terbinex)', 'TERBINAFINE [GREEN BOOK]', 'CHEBI:94705', 'D01AE15', 'D01BA02', 'TERBINAFINE [ORANGE BOOK]', 'HMS2089B20', 'HMS3715L08', 'BCP22896', '-ylmethyl)hept-2-en-4-yn-1-amine', 'Tox21_111591', '(E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine', 'BDBM50018518', 'HY-17395A', 'MFCD00242672', 's1725', 'AKOS001451917', 'Tox21_111591_1', 'AC-8561', 'CCG-221253', 'CS-1944', 'DB00857', 'GS-3099', '(E)-N,6,6-trimethyl-N-(naphthalen-1', 'NCGC00159346-03', 'NCGC00159346-04', 'NCGC00188975-01', 'SF86-327', 'SMR004703509', 'SBI-0206829.P001', 'NS00000664', 'SW197656-3', 'T3677', 'C08079', 'D02375', 'EN300-832786', 'AB00698510-07', 'AB00698510-09', 'AB00698510-10', 'AB00698510-11', 'AB00698510_12', 'AB00698510_13', 'AB00698510_14', 'A843743', 'EN300-25297578', 'Q415259', 'BRD-K68132782-003-05-4', 'Z2315576259', '(6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine', 'SF 86-327; SF-86-327; SF86-327; Lamasil; Lamisil AT', '((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine', '(6,6-dimethylhept-2-en-4-yn-1-yl)(methyl)[(naphthalen-1-yl)methyl]amine', '1N,6,6-trimethyl-1N-(1-naphthylmethyl)-(E)-2-hepten-4-yn-1-amine', '(6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine(Terbinafine)', '[(E)-6,6-dimethyl-hept-2-en-4-ynyl]-methyl-(naphthalen-1-yl-methyl)-amine', '1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-', 'erbinafine hydrochloride', 'BBL010959', 'STK802069', 'N,6,6-Trimethyl-N-(1-naphthylmethyl)-2-heptene-4-yne-1-amine', 'terbinafine', 'Terbinafine', '91161-71-6']	291.1987	4.394170000000004	positive	mcebio	pluskal_mce_1D2_H7_id
AMADCPJVPLUGQO-UHFFFAOYSA-N	AMADCPJVPLUGQO	CC1(N)CCN(c2nc3n[nH]c(-c4c(Cl)c(Cl)ccc4)c3nc2)CC1	CC1(N)CCN(c2nc3n[nH]c(-c4c(Cl)c(Cl)ccc4)c3nc2)CC1	IACS-13909	['IACS-13909', '2160546-07-4', '1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine', '1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine', '1-(3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl)-4-methylpiperidin-4-amine', '1-(3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl)-4-methylpiperidin-4-amine', 'CHEMBL5191319', 'SCHEMBL19641152', 'BBP 398', 'US10280171, Example 1', 'BDBM384117', 'GLXC-26922', 'EX-A4355', 's9703', 'AKOS040759720', 'AC-36570', 'MS-26129', 'DB-407401', 'HY-137092', 'CS-0136474', 'F82752', '1-[3-(2,3-Dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-4-piperidinamine', 'U9Y', 'BBP-398', 'IACS-13909', 'IACS-13909', '2160546-07-4']	376.097	2.4552500000000013	both	mcebio	pluskal_mce_1D2_H7_id
QNOXYUNHIGOWNY-UHFFFAOYSA-N	QNOXYUNHIGOWNY	COc1c(OC)cc2nc(-c3ccccc3)cnc2c1	COc1c(OC)cc2nc(-c3ccccc3)cnc2c1	146535-11-7	['146535-11-7', 'Tyrphostin AG 1296', '6,7-dimethoxy-2-phenylquinoxaline', 'AG-1296', 'AG 1296', '6,7-Dimethoxy-3-phenylquinoxaline', 'ag1296', 'Quinoxaline, 6,7-dimethoxy-2-phenyl-', 'Tyrphostin AG-1296', 'TYRPHOSTIN', 'Tyrphostin AG1296', 'CHEMBL71191', '6,7-Dimethoxy-2-phenyl-quinoxaline', 'MFCD00270913', 'tyrphostin-AG1296', '6,7-Dimethoxy-2-phenylquinozaline', 'tyrphostin-AG-1296', 'BiomolKI_000055', 'BiomolKI2_000061', 'BMK1-F7', 'BSPBio_001422', 'KBioGR_000142', 'KBioSS_000142', 'SCHEMBL595944', 'GTPL5915', 'CHEBI:93335', 'KBio2_000142', 'KBio2_002710', 'KBio2_005278', 'KBio3_000283', 'KBio3_000284', 'DTXSID70163393', 'Bio2_000142', 'Bio2_000622', 'HMS1361H04', 'HMS1791H04', 'HMS1989H04', 'HMS3229M21', 'HMS3402H04', 'HMS3653H21', 'BCP06928', 'EX-A4245', 'Tyrphostin AG 1296, >=98%', 'BDBM50154227', 's8024', 'AKOS025287463', 'CCG-100659', 'Quinozaline, 6,7-dimethoxy-2-phenyl-', 'Tyrphostin AG 1296 (AG 1296)', 'IDI1_033892', 'NCGC00163386-01', 'NCGC00163386-02', 'NCGC00163386-03', 'NCGC00163386-04', 'AS-62520', 'HY-13894', 'CS-0008498', 'D4601', 'SW220231-1', 'EN300-25893073', 'SR-03000001061', 'J-008233', 'SR-03000001061-1', 'AG 1296 - CAS 146535-11-7', 'BRD-K76064317-001-03-2', 'BRD-K76064317-001-04-0', 'Q27074335', 'Z2216889477', '146535-11-7', 'Tyrphostin AG1296', '146535-11-7']	266.105528	1.58074	positive	mcebio	pluskal_mce_1D2_H7_id
ICKFFNBDFNZJSX-UHFFFAOYSA-N	ICKFFNBDFNZJSX	CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1	CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1	Chloropyramine	"['Chloropyramine', 'Halopyramine', 'Chlorpyramine', '59-32-5', 'Anaphylline', 'Chlorneoantergan', 'Suprastin', 'Avapena', 'Synopen', 'Synpen', 'Chloropyribenzamine', 'Chlorpyraminum', 'Allergan S', 'Synopen R', 'Chloroneoantergan', 'NSC 241038', 'Chloropyramine [INN:BAN:DCF]', ""N-(p-Chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine"", 'NSC-241038', '2K3L8O9SOV', ""N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", '2-((p-Chlorobenzyl)(2-(dimethylamino)ethyl)amino)pyridine', ""Ethylenediamine, N-(p-chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)-"", '2-((p-Chlorobenzyl)(2-dimethylaminoethyl)amino)pyridine', 'Chloropyramine (INN)', 'Pyridine, 2-((p-chlorobenzyl)(2-(dimethylamino)ethyl)amino)-', ""1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-"", ""1,2-Ethanediamine, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-"", 'CHLOROPYRAMINE [INN]', 'p-Chlorbenzyl-.alpha.-pyridyl-dimethyl-aethylendiamin', '2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]amino]pyridine', 'Chloropyraminum', 'Cloropiramina', 'N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine', 'Chloropyraminum [INN-Latin]', 'Cloropiramina [INN-Spanish]', 'NCGC00016672-01', 'NCGC00016672-04', 'EINECS 200-421-1', 'CAS-6170-42-9', 'UNII-2K3L8O9SOV', 'BRN 0257085', 'Pyridine, 2-[(p-chlorobenzyl)[2-(dimethylamino)ethyl]amino]-', 'p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]', ""N-((4-CHLOROPHENYL)METHYL)-N',N'-DIMETHYL-N-2-PYRIDINYL-1,2-ETHANEDIAMINE"", 'Prestwick0_000807', 'Prestwick1_000807', 'Prestwick2_000807', 'Prestwick3_000807', 'CHLOROPYRAMINE [MI]', 'SCHEMBL30021', 'BSPBio_000673', 'p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin', 'SPBio_002594', 'BPBio1_000741', 'CHLOROPYRAMINE [WHO-DD]', 'CHEMBL1194287', 'CHEBI:94767', 'DTXSID50207729', 'ICKFFNBDFNZJSX-UHFFFAOYSA-N', '1H-Indole, 2-(2-bromophenyl)-', 'NSC241038', 'AKOS024323312', ""N-(4-Chlorobenzyl)-N',N'-dimethyl-N-(pyridin-2-yl)ethane-1,2-diamine"", 'WLN: T6NJ BN2N1&1&1R DG', 'DB08800', 'NCGC00016672-02', 'NCGC00016672-07', 'SBI-0207051.P001', 'HY-119995', 'CS-0078886', 'NS00034133', 'D07195', 'Q729863', '2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]pyridine', 'BRD-K83257731-003-03-7', 'BRD-K83257731-003-14-4', ""1, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-"", ""N,N-Dimethyl-N'-(p-chlorobenzyl)-N'-(2-pyridyl)ethylenediamine"", ""N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-(2-pyridinyl)ethane-1,2-diamine"", 'STL483421', '2-[(4-CHLOROBENZYL)[2-(DIMETHYLAMINO)ETHYL]AMINO]PYRIDINE', ""N\\'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N\\'-pyridin-2-ylethane-1,2-diamine"", '6170-42-9', 'Chloropyramine hydrochloride', 'Chloropyramine HCl', 'Alergosan', 'Nilfan', 'Halopyramine hydrochloride', 'Chlorpyramine hydrochloride', 'N1-(4-Chlorobenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine hydrochloride', 'Allergan S hydrochloride', 'Chlorpiramin hydrochloride', 'Chlorpyramin HCl', 'Chloropyribenzamine hydrochloride', 'FWA92Z14NN', 'MLS000028842', 'DTXSID9048859', 'NSC-409949', 'SMR000058807', 'DTXCID6028785', 'Sinopen', ""N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;hydrochloride"", ""1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-, monohydrochloride (9CI)"", 'Sinopen hydrochloride', 'Suprastin hydrochloride', ""N-[(4-Chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine"", 'SR-01000721869', 'UNII-FWA92Z14NN', 'Prestwick_999', 'Avapena (TN)', 'EINECS 228-216-2', 'NSC 409949', ""N-p-Chlorobenzyl-N',N'-dimethyl-N-2-pyridylethylenediamine hydrochloride"", 'chlorpyramin hydrochloride', 'Opera_ID_1968', 'G 12144', 'MLS001077290', 'MLS002222287', 'MLS006010746', 'SCHEMBL538104', 'CHEMBL550011', 'HMS1570B15', 'Pharmakon1600-01506064', 'HY-B1305', 'Tox21_113349', 'BDBM50015561', 'MFCD00079009', 'NSC409949', 'NSC759320', 's5670', 'AKOS015961969', 'Tox21_113349_1', 'AT25066', 'CCG-213982', 'CS-7974', 'KS-5156', 'NSC-759320', 'SB17058', 'N1-(4-Chlorobenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diaminehydrochloride', 'CHLOROPYRAMINE HYDROCHLORIDE [MI]', ""1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-, monohydrochloride"", 'AC-12197', 'CHLOROPYRAMINE HYDROCHLORIDE [MART.]', 'DB-053971', 'CHLOROPYRAMINE HYDROCHLORIDE [WHO-DD]', 'FT-0623695', 'D07679', 'SR-01000721869-2', 'SR-01000721869-3', 'W-105107', 'Q27278239', ""N-p-Chlorobenzyl-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine"", '2-[p-Chlorobenzyl-(2-dimethylaminoethyl)amino]pyridine hydrochloride', 'Chloropyramine hydrochloride, analytical standard, for drug analysis', ""1, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-, monohydrochloride"", ""N-(4-CHLOROBENZYL)-N'N'-DIMETHYL-N-(2-PYRIDYL) ETHYLENEDIAMINE HYDROCHLORIDE"", ""N\\'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N\\'-pyridin-2-ylethane-1,2-diamine,hydrochloride"", 'Pyridine, 2-((p-chlorobenzyl)(2-(dimethylamino)ethyl)amino)-, monohydrochloride', 'Chloropyramine', 'Chloropyramine hydrochloride', '6170-42-9']"	289.134575	2.8678800000000013	positive	mcebio	pluskal_mce_1D2_H7_id
LQQYARMJQBHKQQ-UHFFFAOYSA-N	LQQYARMJQBHKQQ	COc1cn2ncc(C(=O)Nc3c(Cl)cc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5c4cc(F)cc5)cc3)c2cc1	COc1cn2ncc(C(=O)Nc3c(Cl)cc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5c4cc(F)cc5)cc3)c2cc1	Src Inhibitor 3	['Src Inhibitor 3', '2380027-49-4', 'N-[3-chloro-4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]phenyl]-1-[1-(3-cyano-3-methyl-butanoyl)-4-piperidyl]-5-fluoro-indazole-3-carboxamide', 'CHEMBL4445994', 'N-[3-chloro-4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]phenyl]-1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-5-fluoroindazole-3-carboxamide', 'Src Inhibitor 13', 'GLXC-25737', 'EX-A6733', 'BDBM50503102', 'AKOS040739077', 'MS-31057', 'HY-130254', 'CS-0106066', 'D79346', 'N-(3-CHLORO-4-{6-METHOXYPYRAZOLO[1,5-A]PYRIDINE-3-AMIDOPHENYL)-1-[1-(3-CYANO-3,3-DIMETHYLPROPANOYL)PIPERIDIN-4-YL]-5-FLUORO-1H-INDAZOLE-3-CARBOXAMIDE', 'Src Inhibitor 3', 'Src Inhibitor 3', '2380027-49-4']	670.221907	4.117400000000004	both	mcebio	pluskal_mce_1D2_H7_id
OHKOGUYZJXTSFX-IRHHVTTKSA-N	OHKOGUYZJXTSFX	CC1(C)SC2C(NC(=O)C(C(=O)O)c3cscc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3cscc3)C(=O)N2[C@H]1C(=O)O	3973-04-4	['3973-04-4', 'Prestwick3_001067', 'BSPBio_001054', 'BPBio1_001160', 'CHEMBL4303301', 'SCHEMBL10738099', 'DTXSID50872491', 'alpha -Carboxy-alpha -3-thienylmethylpenicillin', 'EN300-19997192', '(2S,5R,6R)-6-[2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4697-14-7', 'Ticarcillin (disodium)', 'HY-B1175', 'CS-4785', 'T-3855', 'Ticarcillin disodium salt, Antibiotic for Culture Media Use Only', '3973-04-4', 'Ticarcillin (disodium)', '4697-14-7']	384.044978	0.4932899999999997	missing	mcebio	pluskal_mce_1D2_H7_id
CWHJIJJSDGEHNS-MYLFLSLOSA-N	CWHJIJJSDGEHNS	CC1(C)CCC2(C(=O)O)CCC3=C(C(CCl)CC4C3(C)CCC3C4(C)CC(O)C(O)C3(C)C(=O)O)C2C1	CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1	Senegenin	['Senegenin', 'Tenuigenin', '2469-34-3', 'Tenuifolic acid', '06S1QH951L', 'Senegin', '(2S,3R,4S,4aR,6aR,8aR,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydropicene-4,8a(1H)-dicarboxylic acid', '(2S,3R,4S,4AR,6AR,8AS,12AS,13S,14AR,14BR)-13-(CHLOROMETHYL)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACID', 'UNII-06S1QH951L', '12-(Chloromethyl)-2b,3b-dihydroxy-27', 'BRN 2714357', 'Senegenin (Tenuigenin)', 'SENEGENIN [MI]', '3-10-00-02482 (Beilstein Handbook Reference)', 'SCHEMBL4031105', 'Senegenin, >=98% (HPLC)', 'DTXSID90947632', 'CHEBI:183955', 'HY-N0802', 'MFCD00466906', 'AKOS037514836', 'CCG-269946', '27-Norolean-13-ene-23,28-dioic acid, 12-(chloromethyl)-2,3-dihydroxy-, (2.beta.,3.beta.,4.alpha.,12.alpha.)-', 'AC-34916', 'CS-0009808', 'S9095', 'Q-100320', 'Q27236217', '12-(CHLOROMETHYL)-2.BETA.,3.BETA.-DIHYDROXY-27-NOROLEAN-13-ENE-23,28-DIOIC ACID', '27-Noro-13-ene-23,28-dioic acid, 12-(chloromethyl)-2-beta,3-beta-dihydroxy-', '27-Norolean-13-ene-23,28-dioicacid, 12-(chloromethyl)-2,3-dihydroxy-, (2b,3b,4a,12a)-', '27-Norolean-13-ene-23,28-dioic acid, 12-(chloromethyl)-2,3-dihydroxy-, (2beta,3beta,4alpha,12alpha)-', 'Senegenin', 'Tenuigenin', '2469-34-3']	536.290467	5.488000000000006	negative	mcebio	pluskal_mce_1D2_H7_id
ZZVUWRFHKOJYTH-UHFFFAOYSA-N	ZZVUWRFHKOJYTH	CN(C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	diphenhydramine	['diphenhydramine', '58-73-1', 'Benadryl', 'Benzhydramine', '2-(Benzhydryloxy)-N,N-dimethylethanamine', 'Alledryl', 'Probedryl', 'Dihidral', 'Antistominum', 'Benzhydraminum', 'Benzhydroamina', 'Diphantine', 'Difenhydramin', 'Allergical', 'Baramine', 'Benachlor', 'Benadrin', 'Benodine', 'Benzantine', 'Benzhydril', 'Betramin', 'Debendrin', 'Dermistina', 'Dermodrin', 'Desentol', 'Diabenyl', 'Diabylen', 'Dibondrin', 'Difedryl', 'Drylistan', 'Histaxin', 'Hyadrine', 'Ibiodral', 'Medidryl', 'Mephadryl', 'Novamina', 'Syntedril', 'Amidryl', 'Antomin', 'Benapon', 'Benodin', 'Benylan', 'Dylamon', 'Nausen', 'Diphenylhydramine', 'Difenidramina', 'Bagodryl', 'Automin', 'Dabylen', 'Rigidyl', 'Dimedrol base', 'Antitussive', 'Difenhidramina', 'Diphenhydraminum', 'Benylin', 'Dimehydrinate', 'Allergina', 'Benzhydryl', 'O-Benzhydryldimethylaminoethanol', '2-(Benzhydryloxy)-N,N-dimethylethylamine', 'Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-', 'Restamin', 'Diphen', 'FAR 90X2', 'PM 255', '2-(Diphenylmethoxy)-N,N-dimethylethylamine', 'alpha-(2-Dimethylaminoethoxy)diphenylmethane', 'beta-Dimethylaminoethanol diphenylmethyl ether', 'N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine', '2-(diphenylmethoxy)-N,N-dimethylethanamine', 'beta-Dimethylaminoethylbenzhydrylether', 'Difenhidramina [INN-Spanish]', 'Diphenhydraminum [INN-Latin]', 'Diphenhdyra', 'N-(Benzhydryloksy-etylo)dwumetyloamina', 'CCRIS 1959', '[2-(diphenylmethoxy)ethyl]dimethylamine', '2-Diphenylmethoxy-N,N-dimethylethylamine', 'HSDB 3066', 'EINECS 200-396-7', 'UNII-8GTS82S83M', 'Ethylamine, N,N-dimethyl-2-(diphenylmethoxy)-', '2-diphenylmethoxy-N,N-demthylethanamine', 'beta-dimethylaminoethyl benzhydryl ether', 'BRN 1914136', '8GTS82S83M', 'CHEBI:4636', 'DTXSID4022949', 'beta-Dimethylamino-aethyl-benzhydryl-aether', 'N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE', 'Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-', 'CHEMBL657', '58-73-1 (free base)', '2-[(Phenyl-4-D)(phenyl)methoxy]-N,N-dimethylethanamine', 'ORPHENADRINE IMPURITY D', 'DTXCID802949', 'Benhydramin', 'S51', 'Diphenylhydramin', 'EC 200-396-7', 'Dimedrolum', 'Allergan', 'Benzantin', 'MFCD00274173', '2122800-18-2', 'NCGC00015335-07', 'Allergeval', 'Dibendrin', 'Dimedryl', 'Dryistan', 'Rigidil', 'Syntodril', 'Aleryl', 'Ben-allergin', 'Allergan B', 'Difenidramina [Italian]', '2PM', 'Difenhidramina (INN-Spanish)', 'Diphenhydraminum (INN-Latin)', 'DIPHENHYDRAMINE (MART.)', 'DIPHENHYDRAMINE [MART.]', 'Diphenhydramine [INN:BAN:JAN]', 'CAS-58-73-1', 'Restamin (TN)', 'N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine', 'Benadryl (hydrochloride)', 'NCGC00015335-09', 'CAS-147-24-0', 'N-(Benzhydryloksy-etylo)dwumetyloamina [Polish]', '2-benzhydryloxy-N,N-dimethylethanamine', 'beta-Dimethylamino-aethyl-benzhydryl-aether [German]', 'Difenhydramine', 'Diphenydramine', 'Dobacen', 'Allergan (Salt/Mix)', 'Eldadryl (Salt/Mix)', 'Histacyl (Salt/Mix)', 'Restamin (Salt/Mix)', '2-benzhydryloxy-N,N-dimethyl-ethanamine', 'Spectrum_000980', '2-benzhydryloxyethyl-N,N-dimethylammonium', 'Antitussive (Salt/Mix)', 'Prestwick0_000065', 'Prestwick1_000065', 'Prestwick2_000065', 'Prestwick3_000065', 'Spectrum2_000961', 'Spectrum3_000400', 'Spectrum4_000520', 'Spectrum5_000915', 'Lopac-D-3630', '2-[(diphenylmethyl)oxy]-N,N-dimethylethanamine', 'diacAfylline diphAnhydramine', 'DIPHENHDYRA [VANDF]', 'Cambridge id 6699980', 'SCHEMBL4064', 'thAobrate de diphAnhydramine', 'DIPHENHYDRAMINE [MI]', 'Lopac0_000377', 'Oprea1_254625', 'BSPBio_000249', 'BSPBio_002219', 'Dimethylamine benzhydryl ester', 'DIPHENHYDRAMINE [INN]', 'DIPHENHYDRAMINE [JAN]', 'KBioGR_001099', 'KBioSS_001460', 'MLS002222276', 'BIDD:GT0152', 'Diphenhydramine (JP17/INN)', 'DIPHENHYDRAMINE [HSDB]', 'DivK1c_000368', 'SPBio_000961', 'SPBio_002170', 'DIPHENHYDRAMINE [VANDF]', 'BPBio1_000275', 'GTPL1224', '2-(Benzhydryloxy)-N,N-dimethylethylamine, hydrochloride', 'DIPHENHYDRAMINE [WHO-DD]', 'KBio1_000368', 'KBio2_001460', 'KBio2_004028', 'KBio2_006596', 'KBio3_001439', 'D04AA32', 'N,N-Dimethyl-2-(diphenylmethoxy)-ethylamine hydrochloride', 'R06AA02', 'NINDS_000368', 'O-Benzhydryl(dimethylamino)ethanol', 'HMS2089E06', 'HMS2230L19', 'HMS3373E03', 'HY-B0303', 'Tox21_110127', 'BDBM50017674', 'MFCD31699960', 'NSC665800', 'AKOS003658554', 'Tox21_110127_1', '(2-Benzhydryloxy-ethyl)-dimethyl-amine', 'CCG-204472', 'DB01075', 'GS-3196', 'NSC-665800', 'SDCCGSBI-0050365.P005', 'IDI1_000368', 'NCGC00015335-01', 'NCGC00015335-02', 'NCGC00015335-03', 'NCGC00015335-04', 'NCGC00015335-05', 'NCGC00015335-06', 'NCGC00015335-08', 'NCGC00015335-10', 'NCGC00015335-11', 'NCGC00015335-12', 'NCGC00015335-13', 'NCGC00015335-14', 'NCGC00015335-17', 'NCGC00015335-28', 'NCGC00024414-03', 'NCGC00024414-04', 'NCGC00024414-06', 'AC-13704', 'NCI60_002916', 'NCI60_022782', 'S 51', 'SMR001307259', 'SY053190', 'SY246339', '2-(Benzohydryloxy)-N,N-dimethylethylamine', 'N,N-Dimethyl-2-diphenylmethyloxyethylamine', 'SBI-0050365.P004', '2-(Benzhydryloxy)-N,N-dimethylethanamine #', '.beta.-(Dimethylamino)ethyl benzhydryl ether', '.beta.-Dimethylamino-aethyl-benzhydryl-aether', 'AB00053460', 'CS-0013574', 'D4744', 'Ethylamine, 2-diphenylmethoxy-N,N-dimethyl-', 'FT-0625221', 'NS00010439', '2-[di(phenyl)methoxy]-N,N-dimethylethanamine', 'Benadryl; Benzhydramine; Alledryl; Probedryl;', '.alpha.-(2-Dimethylaminoethoxy)diphenylmethane', 'C06960', 'D00300', 'F19220', 'AB00053460-22', 'AB00053460-23', 'AB00053460_24', 'AB00053460_25', 'EN300-7422367', '.beta.-(Dimethylamino)ethanol diphenylmethyl ether', '2-(Benzhydryloxy)-N pound notN-dimethylethanamine', 'A831996', 'DIPHENHYDRAMINE; ANTISTOMINUM; BENZHYDRAMINE', 'Diphenylmethanol, (N,N-dimenthylaminoethyl) ether', 'L000227', 'Q413486', 'Q-201002', 'BRD-K47278471-003-05-7', 'BRD-K47278471-003-15-6', 'ORPHENADRINE CITRATE IMPURITY D [EP IMPURITY]', '110491-04-8', 'Dibenil', 'Hydramine', 'Silphen', 'Beldin', 'Belix', 'STK103720', '523-87-5', 'Dimenhydrinate', 'Dramamine', 'Chloranautine', 'Vomex A', 'Diphenhydrinate', 'Anautine', 'Travelin', 'Amosyt', 'Aviomarin', 'Gravol', 'Menhydrinate', 'Andramine', 'Antemin', 'Diamarin', 'Dimenest', 'Dimentabs', 'Dramalen', 'Dramamin', 'Dramarin', 'Dramilin', 'Eldodram', 'Gravinol', 'Hydrinate', 'Novamine', 'Permital', 'Supremal', 'Teodramin', 'Travelmin', 'Troversin', 'Xamamina', 'Dimate', 'Dramyl', 'Dromyl', 'Reise-Engletten', 'Neo-Navigan', 'Diphenhydramine Theoclate', 'Diphenhydramine 8-chlorotheophylline', 'Diphenhydramine 8-chlorotheophyllinate', 'NSC 117855', 'JB937PER5C', 'DTXSID9025087', 'O-Benzhydryldimethylaminoethanol 8-chlorotheophyllinate', 'NSC-117855', '8-chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione compound with 2-(benzhydryloxy)-N,N-dimethylethanamine (1:1)', '(o-Benzhydryl(dimethylamino)ethanol) 8-chlorotheophyllinate', 'Benzhydryl-beta-dimethylaminoethylether 8-chlorotheophylline', 'N,N-Dimethyl-2-diphenylmethoxyethylamine 8-chlorotheophyllinate', '2-(Diphenylmethoxy)-N,N-dimethylethylamine 8-chlorotheophyllinate', 'beta-Dimethylaminoethyl benzhydryl ether 1,3-dimethyl-8-chloroxanthine', '8-Chlorotheophylline, compound with 2-(diphenylmethoxy)-N,N-dimethylethylamine (1:1)', 'Theohydramine', 'Dommanate', 'Lomarin', 'Reidamine', 'Removine', 'Emedyl', 'Faston', '2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dione', 'Novamin (VAN)', 'Gravinol (antiemetic)', 'Dimenidrinato [DCIT]', 'SR-05000001608', '[o-Benzhydryl(dimethylamino)ethanol] 8-chlorotheophyllinate', 'Dimenhydrinat', 'Dimenhydrinatum [INN-Latin]', 'Dimenidrinato', 'Dimenhidrinato [INN-Spanish]', 'CCRIS 4798', 'HSDB 3064', 'Dramamine (TN)', 'NCI-C60639', '2-(diphenylmethoxy)-N,N-dimethylethanamine and 8-chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione', 'Dimenhydrinate,(S)', 'EINECS 208-350-8', 'MFCD00054265', 'Spectrum_000974', 'Prestwick3_000265', 'Spectrum2_000992', 'Spectrum3_000397', 'Spectrum4_000517', 'Spectrum5_000909', 'UNII-JB937PER5C', 'DIMENHYDRINATE [MI]', 'SCHEMBL5128', 'DIMENHYDRINATE [INN]', 'DIMENHYDRINATE [JAN]', 'BSPBio_000110', 'BSPBio_002213', 'DIMENHYDRINATE [HSDB]', 'KBioGR_001093', 'KBioSS_001454', 'DIMENHYDRINATE [VANDF]', 'DivK1c_000049', 'SPECTRUM1500251', 'SPBio_001083', 'DIMENHYDRINATE [MART.]', 'BPBio1_000122', 'DTXCID705087', 'DIMENHYDRINATE [USP-RS]', 'DIMENHYDRINATE [WHO-DD]', 'CHEMBL1200406', 'CHEBI:94848', 'HMS500C11', 'KBio1_000049', 'KBio2_001454', 'KBio2_004022', 'KBio2_006590', 'KBio3_001433', 'Dimenhydrinate (JP17/USP/INN)', 'NINDS_000049', 'HMS1920G20', 'HMS2091O08', 'HMS2095F12', 'HMS3712F12', 'Pharmakon1600-01500251', '2-(Benzhydryloxy)-N,N-dimethylethylamine 8-chlorotheophyllinate', 'HY-B1215', 'DIMENHYDRINATE [EP IMPURITY]', 'DIMENHYDRINATE [ORANGE BOOK]', 'Dimenhydrinate [USP:INN:BAN:JAN]', 'Tox21_200323', 'CCG-40210', 'DIMENHYDRINATE [EP MONOGRAPH]', 'NSC117855', 'NSC756740', 's4672', 'DIMENHYDRINATE [USP MONOGRAPH]', 'Dimenhydrinate for peak identification', 'AKOS015896341', 'AC-8241', 'CS-4841', 'DB00985', 'NSC-756740', 'Ethylamine 2-(diphenylmethoxy)-N,N-dimethyl-, compd with 8-chlorotheophylline (1:1)', 'IDI1_000049', 'Theophylline, 8-chloro-, compd with 2-(diphenylmethoxy)-N,N-dimethyethylamine (1:1)', 'NCGC00021154-01', 'NCGC00021154-02', 'NCGC00021154-03', 'NCGC00021154-04', 'NCGC00021154-05', 'NCGC00021154-06', 'NCGC00021154-07', 'NCGC00091928-01', 'NCGC00091928-02', 'NCGC00091928-03', 'NCGC00257877-01', 'AS-13166', 'BD166163', 'SBI-0051350.P003', 'AB00053833', 'FT-0625019', 'FT-0696921', 'D00520', 'D82297', 'WLN: T56 BM DN FNVNVJ CG F H &622', 'EN300-37158633', 'Q420439', 'SR-05000001608-1', 'SR-05000001608-2', 'BRD-M98649031-001-01-1', 'Dimenhydrinate, European Pharmacopoeia (EP) Reference Standard', 'Dimenhydrinate, United States Pharmacopeia (USP) Reference Standard', 'Dimenhydrinate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Dimenhydrinate, Pharmaceutical Secondary Standard; Certified Reference Material', '8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 2-(benzhydryloxy)-N,N-dimethylethanamine salt', '8-chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dionecompoundwith2-(benzhydryloxy)-N,N-dimethylethanamine(1:1)', '8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione; [2-(diphenylmethoxy)ethyl]dimethylamine', 'diphenhydramine', 'Dimenhydrinate', '523-87-5']	255.162314	3.244780000000002	positive	mcebio	pluskal_mce_1D2_H8_id
LPQZKKCYTLCDGQ-WEDXCCLWSA-N	LPQZKKCYTLCDGQ	CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O	C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	Tazobactam	['Tazobactam', '89786-04-9', 'Tazobactam acid', 'Tazobactamum', 'YTR-830H', 'YTR 830H', '(2S,3S,5R)-3-((1H-1,2,3-triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', 'CL-298741', 'CL 298,741', 'CHEMBL404', 'YTR 830', 'CHEBI:9421', 'SE10G96M8W', '(2S,3S,5R)-3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', 'YTR 830 H', '89786-04-9 (free acid)', 'NSC-759887', 'CL-298741;YTR-830H', '(2S,3S,5R)-3-METHYL-4,4,7-TRIOXO-3-(1H-1,2,3-TRIAZOL-1-YLMETHYL)-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', 'YTR830', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide', 'SR-01000872598', 'Tazobactamum [INN-Latin]', 'UNII-SE10G96M8W', 'YTR830H', 'CCRIS 2203', 'MFCD00867002', 'Tazobactam,(S)', 'Tazobactam [USAN:USP:INN:BAN]', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, (2S,3S,5R)-', 'Cl 298741', 'Tazobactam, Free acid', 'BRN 4787943', 'CL298741', 'TAZOBACTAM [MI]', 'TAZOBACTAM [INN]', 'TAZOBACTAM [JAN]', '89785-84-2', 'TAZOBACTAM [USAN]', 'EC 618-303-7', 'TAZOBACTAM [USP-RS]', 'TAZOBACTAM [WHO-DD]', 'BIDD:GT0212', 'SCHEMBL122302', 'Tazobactam (JP17/USP/INN)', 'DTXSID8023634', 'GTPL10789', 'TAZOBACTAM [USP IMPURITY]', 'LPQZKKCYTLCDGQ-WEDXCCLWSA-N', 'HMS3714G17', 'TAZOBACTAM [USP MONOGRAPH]', '(2S,3S,5S)-3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', 'BCP09757', 'EX-A1377', 'HY-B1418', 'BDBM50053173', 's3077', 'AKOS015960801', 'AC-7620', 'CCG-207890', 'CS-4914', 'DB01606', 'DS-8301', 'NSC 759887', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 4,4-dioxide', 'NS00006778', 'T3732', 'C07771', 'D00660', 'D78146', 'T-1445', 'A843310', 'Q423376', 'Tazobactam, Antibiotic for Culture Media Use Only', 'SR-01000872598-1', 'SR-01000872598-2', '89786-04-9, 89785-84-2 (sodium salt)', 'BRD-K14312455-001-01-6', '(2S,3S,5R)-3-((1H-1,2,3-triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid4,4-dioxide', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1-triazolylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda(6)-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4lambda 6-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4lambda6-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-methyl-4,4,7-tris(oxidanylidene)-3-(1,2,3-triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, (2S-(2alpha,3beta,5alpha))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7- oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, [2S- (2alpha,3beta,5alpha)]-', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4?^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CL-298741; YTR-830H', 'Tazobactam', 'Tazobactam', '89786-04-9']	300.05284	-1.523199999999998	negative	mcebio	pluskal_mce_1D2_H8_id
XHCSBQBBGNQINS-DOTOQJQBSA-N	XHCSBQBBGNQINS	CC1c2cccc(CCC(C)(C)O)c2CC(CO)N1C(=O)Cc1c(Cl)cccc1Cl	C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl	LY3154207	['LY3154207', 'Mevidalen', '1638667-79-4', 'LY-3154207', 'Mevidalen [USAN]', 'Mevidalen (USAN)', '4A3702A96F', '2-(2,6-Dichlorophenyl)-1-((1S,3R)-5-(3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one', '2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone', '2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone', 'Ethanone, 2-(2,6-dichlorophenyl)-1-((1S,3R)-3,4-dihydro-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-2(1H)-isoquinolinyl)-', '2-(2,6-DICHLOROPHENYL)-1-((1S,3R)-3-(HYDROXYMETHYL)-5-(3-HYDROXY-3-METHYLBUTYL)-1-METHYL-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)ETHANONE', '2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl]ethanone', 'G4C', 'MEVIDALEN [INN]', 'CHEMBL3421729', 'SCHEMBL16267372', 'UNII-4A3702A96F', 'GTPL10506', 'TQR1199', 'XHCSBQBBGNQINS-DOTOQJQBSA-N', 'BDBM50509150', 'WHO 11352', 'AKOS040733644', 'AT24876', 'compound 3 [PMID: 31532644]', 'MS-28168', 'HY-128770', 'CS-0105102', 'D11826', '2-(2,6-dichlorophenyl)-1-((1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)- 1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)ethanone', 'LY3154207', 'LY3154207', '1638667-79-4']	449.152449	4.527360000000004	both	mcebio	pluskal_mce_1D2_H8_id
BYFMCKSPFYVMOU-UHFFFAOYSA-N	BYFMCKSPFYVMOU	O=C(O)COc1nn(Cc2ccccc2)c2ccccc12	O=C(O)COc1nn(Cc2ccccc2)c2ccccc12	bendazac	['bendazac', '20187-55-7', 'Bendazolic acid', 'Bindazac', '2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid', 'Zildasac', 'Versus', '2-((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid', 'Bendazaco', 'Bendazacum', 'Iwazac', '1-Benzylindazole-3-oxyacetic acid', 'AF 983', '((1-(Phenylmethyl)-1H-indazol-3-yl)oxy)acetic acid', 'EINECS 243-569-2', '[(1-Benzyl-1H-indazol-3-yl)oxy]acetic Acid', 'UNII-G4AG71204O', 'BRN 0893958', '((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid', 'Acetic acid, [[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-', '2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid', 'AF 1934 [LYSINE]', 'CHEBI:31257', 'G4AG71204O', 'MFCD00866158', 'ACETIC ACID, ((1-BENZYL-1H-INDAZOL-3-YL)OXY)-', 'Bindazac; Dogalina; Zildasac; Zildazac', 'Acetic acid, ((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-', '[[1-(Phenylmethyl)-1H-indazol-3-yl]oxy]acetic acid', 'Dogalina', 'Bendazacum [INN-Latin]', 'ACETIC ACID, 2-[[1-(PHENYLMETHYL)-1H-INDAZOL-3-YL]OXY]-', 'Bendazaco [INN-Spanish]', '2-(1-benzylindazol-3-yl)oxyacetic acid', '((1-Benzyl-1H-indazol-3-yl)oxy)essigsaeure', 'Bendazac [USAN:INN:BAN:JAN]', 'Iwazac (TN)', 'Bendaline (Salt/Mix)', 'BENDAZAC [USAN]', 'BENDAZAC [INN]', 'BENDAZAC [JAN]', 'BENDAZAC [MI]', 'BENDAZAC [MART.]', 'BENDAZAC [WHO-DD]', 'Bendazac lysine (Salt/Mix)', 'SCHEMBL25979', 'AF-1934 LYSINE', 'Bendazac (JAN/USAN/INN)', '(1-BENZYL-1H-INDAZOL-3-YLOXY)-ACETICACID', '5-23-11-00246 (Beilstein Handbook Reference)', 'AF 1934 (Salt/Mix)', 'AF 1934 FREE ACID', 'AF-1934 FREE ACID', 'Bendazac, >=98% (HPLC)', 'CHEMBL1089221', 'DTXSID1048334', 'BCP15554', 'AF-983', 's5361', 'AKOS000279916', 'AB07517', 'AC-6789', 'CCG-267264', 'DB13501', 'KS-1230', '[(1-Benzyl-3-indazolyl)oxy]acetic Acid', 'BB166154', 'HY-17480', 'SY014542', '1-Benzyl-3-[1-(carboxy)methoxy]indazole', 'B4223', 'CS-0009216', 'NS00026543', 'D01594', '[(1-BENZYL-1H-indazol-3-yl)-oxy]acetic acid', 'EN300-7361933', 'A814317', 'Q862414', 'J-013103', '2-(1-benzylindazol-3-yl)oxyacetic acid;2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid', 'ACETIC ACID, ((1-(PHENYLMETHYL)-1H-INDAZOL-3-YL)OXY)- (2) ((1-BENZYL-1H-INDAZOL-3-YL)OXY)ACETIC ACID.', 'FT-0656910', 'bendazac', 'Bendazac', '20187-55-7']	282.100442	1.6024599999999996	both	mcebio	pluskal_mce_1D2_H8_id
TYQXKHPOXXXCTP-CSLYCKPJSA-N	TYQXKHPOXXXCTP	CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C	CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C	Erythromycin propionate	"['Erythromycin propionate', '134-36-1', 'Propionylerythromycin', ""Erythromycin 2'-propionate"", ""Erythromycin, 2'-propanoate"", ""erythromycin 2'-propanoate"", ""Erythromycin, 2'-propionate"", ""erythromycin A 2'-propanoate"", 'Erythromycin propionate [USAN]', 'Monopropionylerythromycin', 'HB75CIT999', 'DTXSID9022994', 'CHEBI:48913', '[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate', 'DTXCID302994', 'Erythromycin propionate (USAN)', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', 'CAS-134-36-1', 'UNII-HB75CIT999', 'EINECS 205-140-8', 'erythromycin-estolate', 'Spectrum_001189', 'Spectrum2_001435', 'Spectrum3_001465', 'Spectrum4_000434', 'Spectrum5_001157', 'NCGC00094921-01', 'ERYTHROMYCINPROPIONATE', 'BSPBio_002989', 'KBioGR_000788', 'KBioSS_001669', 'DivK1c_000009', 'SCHEMBL153012', 'SPBio_001570', 'CHEMBL2220427', 'KBio1_000009', 'KBio2_001669', 'KBio2_004237', 'KBio2_006805', 'KBio3_002489', 'NINDS_000009', 'ERYTHROMYCIN PROPIONATE [MI]', 'Tox21_113189', 'Tox21_113189_1', 'ERYTHROMYCIN PROPIONATE [WHO-DD]', 'IDI1_000009', 'NCGC00179619-06', 'SBI-0051676.P002', 'NS00011666', 'D02525', 'AB00053610_02', 'SR-01000872590', 'SR-01000872590-1', 'BRD-K39746403-084-01-5', 'Q27121386', ""Erythromycin, 2'-(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((2- propanoate-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione"", ""Erythromycin 2''-propionate"", '3521-62-8', 'Erythromycin estolate', 'Erythromycin propionate', 'Erythromycin estolate', '3521-62-8']"	789.487456	2.746500000000005	both	mcebio	pluskal_mce_1D2_H8_id
IRGYSXZCDAWOOC-UHFFFAOYSA-N	IRGYSXZCDAWOOC	Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)s1	Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)s1	MK6-83	['MK6-83', '1062271-24-2', '5-methyl-N-(2-(piperidin-1-yl)phenyl)thiophene-2-sulfonamide', 'RE9JUR6NT4', '5-Methyl-N-[2-(1-piperidinyl)phenyl]-2-thiophenesulfonamide', '5-Methyl-N-(2-(1-piperidinyl)phenyl)-2-thiophenesulfonamide', '5-methyl-N-(2-piperidin-1-ylphenyl)thiophene-2-sulfonamide', '2-Thiophenesulfonamide, 5-methyl-N-(2-(1-piperidinyl)phenyl)-', '5-METHYL-N-[2-(PIPERIDIN-1-YL)PHENYL]THIOPHENE-2-SULFONAMIDE', 'UNII-RE9JUR6NT4', 'GTPL9783', 'SCHEMBL24628324', 'DTXSID501336629', 's6947', 'AKOS025147398', 'NCGC00402264-02', 'NCGC00402264-04', 'AS-16472', 'CID 18191179', 'HY-110238', 'CS-0033102', 'G13713', 'A898886', 'MK683', 'MK6 83', 'MK6-83', 'MK6-83', '1062271-24-2']	336.09662	2.923680000000002	positive	mcebio	pluskal_mce_1D2_H8_id
WDENQIQQYWYTPO-IBGZPJMESA-N	WDENQIQQYWYTPO	CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12	CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12	Acalabrutinib	['Acalabrutinib', '1420477-60-6', 'ACP-196', 'Calquence', 'Acalabrutinib (ACP-196)', 'Acalabrutinib [INN]', 'acalabrutinibum', 'UNII-I42748ELQW', 'I42748ELQW', 'Acalabrutinib(ACP196)', 'CHEBI:167707', '(S)-4-(8-amino-3-(1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide', '4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide', 'Benzamide, 4-(8-amino-3-((2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl)imidazo(1,5-a)pyrazin-1-yl)-N-2-pyridinyl-', 'Benzamide, 4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinyl-', '4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-pyridyl)benzamide', '4-{8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide', 'Example 6 (US20140155385 A1)', 'Example 6 [US20140155385 A1]', 'Acalabrutinib [USAN:INN]', 'Calquence (TN)', '(S)-4-(8-amino-3-(1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo(1,5-a)pyrazin-1-yl)-N-(pyridin-2-yl)benzamide', '4-(8-amino-3-((2S)-1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo(1,5-a)pyrazin-1-yl)-N-(pyridin-2-yl)benzamide', '4-(8-amino-3-((2S)-1-but-2-ynoylpyrrolidin-2-yl)imidazo(1,5-a)pyrazin-1-yl)-N-(2-pyridyl)benzamide', 'ACP-196;Acalabrutinib', 'ACALABRUTINIB [MI]', 'ACALABRUTINIB [JAN]', 'ACALABRUTINIB [USAN]', 'ACALABRUTINIB [WHO-DD]', 'ACP196', 'GTPL8912', 'Acalabrutinib (JAN/USAN/INN)', 'CHEMBL3707348', 'SCHEMBL14637368', 'ACP 196', 'AMY5290', 'EX-A881', 'L01XE51', 'WDENQIQQYWYTPO-IBGZPJMESA-N', 'DTXSID401026209', 'ACALABRUTINIB [ORANGE BOOK]', '(S)-4-(8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide', 'BDBM50175583', 'MFCD29472294', 'NSC791164', 'NSC800976', 's8116', 'AKOS030526094', 'CCG-269407', 'CS-5356', 'DB11703', 'DS-3326', 'NSC-791164', 'NSC-800976', 'NCGC00479074-01', 'HY-17600', 'Bruton Tyrosine Kinase Inhibitor ACP-196', 'NS00073620', 'D10893', 'EN300-7369651', 'A857446', 'J-690166', 'Q23668732', 'Z2238902271', '(S)-4-(8-amino-3-(1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide;Acalabrutinib', '4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinyl-Benzamide', 'Acalabrutinib', 'Acalabrutinib', '1420477-60-6']	465.191323	1.84773	positive	mcebio	pluskal_mce_1D2_H8_id
QQODLKZGRKWIFG-RUTXASTPSA-N	QQODLKZGRKWIFG	CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)c(F)cc1	CC1(C)C(C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cc(Oc2ccccc2)c(F)cc1	beta-Cyfluthrin	['beta-Cyfluthrin', '1820573-27-0', '[(R)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate', '|A-Cyfluthrin', '??-Cyfluthrin', 'beta-Cyfluthrin 10 microg/mL in Cyclohexane', 'SCHEMBL9753020', 'DTXSID8032330', 'HY-B1837A', 'AKOS040757066', 'MS-27766', 'CS-0129022', 'G14611', 'β-Cyfluthrin', 'beta-Cyfluthrin', 'β-Cyfluthrin', '1820573-27-0']	433.064777	5.337550000000004	missing	mcebio	pluskal_mce_1D2_H8_id
ZZORFUFYDOWNEF-UHFFFAOYSA-N	ZZORFUFYDOWNEF	COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1	COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1	sulfadimethoxine	['sulfadimethoxine', 'Sulphadimethoxine', '122-11-2', 'Sulfadimethoxydiazine', 'Albon', 'Sulfadimethoxin', 'Sulfadimetoxin', 'Sulfadimetoxina', 'Dimetazina', 'Madribon', 'Agribon', '4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfadimethoxinum', '4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide', 'Arnosulfan', 'Neostrepal', 'Theracanzan', 'Bactrovet', 'Deposul', 'Diasulfa', 'Diasulfyl', 'Dinosol', 'Dorisul', 'Madrigid', 'Madriqid', 'Madroxin', 'Madroxine', 'Maxulvet', 'Memcozine', 'Metoxidon', 'Omnibon', 'Persulfen', 'Radonin', 'Redifal', 'Roscosulf', 'Scandisil', 'Sulfastop', 'Sulfoplan', 'Abcid', 'Fuxal', 'Sudine', 'Sulxin', 'Symbio', 'Sulfadimetossina', 'Dimethoxysulfadiazine', '2,6-Dimethoxy-4-sulfanilamidopyrimidine', 'Solfadimetossina', '2,4-Dimethoxy-6-sulfanilamido-1,3-diazine', '6-Sulfanilamido-2,4-dimethoxypyrimidine', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-', 'NSC 683544', '2,6-Dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine', 'Agribon (TN)', 'Abcid (TN)', 'Di-Methox', 'SULFAMED-G', 'CHEBI:32161', 'UNII-30CPC5LDEX', '30CPC5LDEX', '4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide', 'EINECS 204-523-7', 'NSC-683544', 'NSC-757860', 'Sulfadimethoxinum [INN-Latin]', 'Sulfadimetoxina [INN-Spanish]', 'BRN 0306856', 'CCRIS 9326', 'DTXSID1023607', 'N(sup 1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'N1-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'Sulfadimethoxine-13C6', 'N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide', 'MLS000069720', '4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzolsulfonamid', 'DTXCID303607', 'Sulfanilamide, N(sup 1)-(2,6-dimethoxy-4-pyrimidinyl)-', '5-25-13-00290 (Beilstein Handbook Reference)', 'MFCD00057345', 'NSC683544', 'NCGC00016375-01', 'CAS-122-11-2', 'SMR000017367', 'Sulfadimethoxine [USP:INN:BAN:JAN:NF]', 'Sulfadimethoxinum (INN-Latin)', 'Sulfadimetoxina (INN-Spanish)', 'SULFADIMETHOXINE (MART.)', 'SULFADIMETHOXINE [MART.]', 'SULFADIMETHOXINE (USP-RS)', 'SULFADIMETHOXINE [USP-RS]', 'Sulfadimetoxine', 'Neostreptal', 'Sulfadimoxine', 'Suldixine', 'Sulfabon', 'Sulfadimethoxine [JAN]', 'Solfadimetossina [DCIT]', 'Sulfadimetossina [Italian]', 'SULFADIMETHOXINE (USP IMPURITY)', 'SULFADIMETHOXINE [USP IMPURITY]', 'SULFADIMETHOXINE (USP MONOGRAPH)', 'SULFADIMETHOXINE [USP MONOGRAPH]', 'Sulfadimethoxine (USP:INN:BAN:JAN:NF)', 'SR-01000000227', 'Ultrasulfon', 'Lasibon', 'Mecozine', 'Sulforal', 'Sumbio', 'AlbonBolus', 'Sdmo', 'SulfaMed', 'Albon Tablets', 'Albon or Agribon', 'Albon (veterinary)', 'Prestwick_979', 'Rofenaid (Salt/Mix)', 'Spectrum_001408', 'Sulfasol Soluble Powder', 'Opera_ID_1856', 'Prestwick0_000728', 'Prestwick1_000728', 'Prestwick2_000728', 'Prestwick3_000728', 'Spectrum2_001419', 'Spectrum3_001454', 'Spectrum4_000442', 'Spectrum5_001221', 'Albon Oral Suspension 5%', 'Di-Methox Injection 40%', 'CBKinase1_000256', 'CBKinase1_012656', 'Epitope ID:122237', 'Bactrovet Tablets 250 mg', 'SULFADIMETHOXINE40%', 'Cambridge id 5251398', 'Oprea1_486812', 'Oprea1_495206', 'SCHEMBL93845', 'Sulfadimethoxine (JAN/USP)', 'BSPBio_000656', 'BSPBio_002947', 'KBioGR_000824', 'KBioSS_001888', 'SULFADIMETHOXINE [MI]', 'sulfadimethoxine oral solution', 'Medacide-SDM Injection 10%', 'MLS000103402', 'MLS000104965', 'MLS001148602', 'CHEMBL62193', 'DivK1c_000088', 'SPECTRUM1501144', 'SULFADIMETHOXINE [INN]', 'SPBio_001498', 'SPBio_002595', 'Sulfadimethoxine Soluble Powder', 'BPBio1_000722', 'Sulfadimethoxine Injection 40%', 'component of Prazil (Salt/Mix)', 'component of Primor (Salt/Mix)', 'GTPL12638', 'HMS500E10', 'KBio1_000088', 'KBio2_001888', 'KBio2_004456', 'KBio2_007024', 'KBio3_002447', '4-Sulfa-2,6-dimethoxypyrimidine', 'Albon S.R. (Sustained Release)', 'J01ED01', 'SULFADIMETHOXINE [WHO-DD]', 'Sulfadimethoxine Solution 12.5%', 'component of Maxutrim (Salt/Mix)', 'component of Rofenaid (Salt/Mix)', 'NINDS_000088', '[(4-aminophenyl)sulfonyl](2,6-dimethoxypyrimidin-4-yl)amine', 'Bactrovet Oral Suspension 12.5%', 'HMS1570A18', 'HMS1921J15', 'HMS2090P11', 'HMS2092F21', 'HMS2097A18', 'HMS2230L05', 'HMS3370K02', 'HMS3655H05', 'HMS3714A18', 'Pharmakon1600-01501144', 'component of Trivalbon (Salt/Mix)', 'BCP15413', 'HY-B0337', 'Tox21_110405', 'CCG-38972', 'NSC757860', 's1962', 'SULFADIMETHOXINE [GREEN BOOK]', 'AKOS000485038', 'Sulfadimethoxine 12.5% Oral Solution', 'Tox21_110405_1', 'DB06150', 'KS-5335', 'Sulfadimethoxine for peak identification', '4-Sulfanilamido-2,6-dimethoxypyrimidine', 'Di-Methox Concentrated Solution 12.5%', 'IDI1_000088', 'SMP2_000079', '2,4-Dimethoxy-6-Sulfanilamidopyrimidine', 'NCGC00016375-02', 'NCGC00016375-03', 'NCGC00016375-04', 'NCGC00016375-05', 'NCGC00016375-06', 'NCGC00016375-09', 'NCGC00016375-10', 'NCGC00024020-03', 'NCGC00024020-04', 'AC-10998', 'SBI-0051656.P002', '6-Sulfanilamido-2,4-dimethoxy-1,3-diazine', 'AB00052219', 'FT-0603324', 'NS00000200', 'SW149624-4', 'Sulfadimethoxine Concentrated Solution 12.5%', '2,4-Dimethoxy-6-sulfanilamido-1,3-pyrimidine', 'D01142', 'EN300-761486', 'H10770', 'AB00052219-15', 'AB00052219-17', 'AB00052219_18', 'AB00052219_19', 'Sulfadimethoxine 1000 microg/mL in Acetonitrile', 'A804847', 'J-004764', 'Q4921678', 'SR-01000000227-2', 'SR-01000000227-4', 'Sulfadimethoxine, VETRANAL(TM), analytical standard', 'Sulfanilamide, N1-(2,6-dimethoxy-4-pyrimidinyl)-', '4-(p-Aminobenzenesulfonamido)-2,6-dimethoxypyrimidine', 'BRD-K71125014-001-05-7', 'BRD-K71125014-001-07-3', 'BRD-K71125014-001-17-2', 'N(Sup1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'Z56763920', 'Sulfadimethoxine, analytical standard, >=98.5% (TLC)', '4-amino-N-[2,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide', 'Sulfadimethoxine, European Pharmacopoeia (EP) Reference Standard', 'AGRIBON Concentrated Solution 12.5%, ALBON Concentrated Solution 12.5%', 'Sulfadimethoxine, United States Pharmacopeia (USP) Reference Standard', 'Sulfadimethoxine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'BBL023015', 'STK018258', '1037-50-9', 'Sulfadimethoxine (sodium)', 'Sulfadimethoxine sodium salt', 'Sulfadimethoxine sodium', 'Sodium sulfadimethoxine', 'Sulphadimethoxine (sodium)', 'sodium;(4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide', 'Sulfadimethoxine sodium [USP]', 'CHEBI:81722', '49DG2B481W', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-, monosodium salt', 'Sulfadimethoxine sodium (USP)', 'Sodium ((4-aminophenyl)sulfonyl)(2,6-dimethoxypyrimidin-4-yl)amide', 'sodium 4-{[(2,6-dimethoxypyrimidin-4-yl)azanidyl]sulfonyl}aniline', 'Sulfadimethoxin natrium', 'UNII-49DG2B481W', 'Bactotril (TN)', 'EINECS 213-859-3', 'Sulfadimethoxydiazine sodium', 'CHEMBL2107253', 'Sodium N-(2,6-dimethoxy-4-pyrimidinyl)sulphanilamidate', 'HY-B0337A', 'DTXSID50858735', 'BCP15082', '4-amino-N-(2,6-dimethoxypyrimidin-4-yl)-N-sodiobenzenesulfonamide', 'MFCD00070155', 's5096', 'sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide', 'AKOS015950808', 'AKOS025311068', 'CCG-267829', 'SULFADIMETHOXINE SODIUM [WHO-DD]', 'SULFADIMETHOXINE SODIUM SALT [MI]', 'AS-73413', 'DB-040482', 'CS-0014402', 'S0589', 'C18386', 'D08538', 'H12057', 'SULFADIMETHOXINE SODIUM [USP MONOGRAPH]', 'EN300-7406335', 'A800799', 'W-108840', 'Q27155580', 'N-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide Sodium Salt', 'N(sup 1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide monosodium salt', 'sodium (4-aminophenylsulfonyl)(2,6-dimethoxypyrimidin-4-yl)amide', 'sodium 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonimidate', '4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide Sodium Salt', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-, sodium salt (1:1)', 'sulfadimethoxine', 'Sulfadimethoxine (sodium)', '1037-50-9']	310.073576	-0.9172499999999976	both	mcebio	pluskal_mce_1D2_H8_id
WRCGBYNVBFVRTN-UHFFFAOYSA-N	WRCGBYNVBFVRTN	COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1	COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1	BO-264	['BO-264', '2408648-20-2', '3-(4-Methoxyphenyl)-N-(2-morpholinopyrimidin-4-yl)isoxazol-5-amine', '3-(4-Methoxyphenyl)-N-(2-morpholin-4-ylpyrimidin-4-yl)-1,2-oxazol-5-amine', 'N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-(morpholin-4-yl)pyrimidin-4-amine', 'BO264', 'CHEMBL5085062', 'SCHEMBL21625750', 'BCP33848', 'EX-A3407', 'NSC807620', 's8965', 'AKOS040759423', 'BO 264; BO264', 'NSC-807620', 'AC-36481', 'MS-25485', 'HY-135960', 'CS-0116466', 'D81616', 'BO-264', 'BO-264', '2408648-20-2']	353.148789	0.7361399999999998	both	mcebio	pluskal_mce_1D2_H8_id
ONIQOQHATWINJY-UHFFFAOYSA-N	ONIQOQHATWINJY	COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC	COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC	Cabozantinib	"['Cabozantinib', '849217-68-1', 'XL184', 'Cometriq', 'XL-184', 'XL 184', 'BMS-907351', 'XL-184 free base', 'BMS 907351', 'Cabozantinib (XL184, BMS-907351)', 'CHEBI:72317', 'XL184 cpd', 'UNII-1C39JW444G', 'Cabozantinib [USAN]', '1C39JW444G', 'BMS-907351 FREE BASE', 'DTXSID10233968', 'MFCD20926324', ""n-(4-((6,7-dimethoxy-4-quinolinyl)oxy)phenyl)-n'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", 'Cabozantinib (USAN)', ""N'-[4-[(6,7-DIMETHOXY-4-QUINOLINYL)OXY]PHENYL]-N-(4-FLUOROPHENYL)-1,1-CYCLOPROPANEDICARBOXAMIDE"", 'XL-184 (Cabozantinib,BMS907351)', 'Cabometyx (TN)', 'Cometriq (TN)', ""1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""1,1-CYCLOPROPANEDICARBOXAMIDE, N'-(4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N-(4-FLUOROPHENYL)-"", ""1,1-CYCLOPROPANEDICARBOXAMIDE, N-(4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N'-(4-FLUOROPHENYL)-"", ""N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", ""N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib [USAN:INN]', 'cabozantinibum', 'Carbozantinib', ""N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib (free base)', 'CABOZANTINIB [MI]', 'Cabozantinib (XL-184)', 'CABOZANTINIB [INN]', 'CABOZANTINIB [VANDF]', 'CABOZANTINIB [WHO-DD]', 'SCHEMBL360795', 'GTPL5887', 'Cabozantinib (BMS-907351)', 'CHEMBL2105717', 'DTXCID40156459', 'EX-A075', 'L01XE26', 'BCPP000308', 'HMS3654G06', 'XL-184 free base (Cabozantinib)', 'BCP02591', '849217-68-1 (free base)', 'BDBM50021574', 'NSC761068', 'NSC800066', 's1119', 'AKOS025142112', 'BCP9000470', 'CCG-264678', 'CS-0278', 'DB08875', 'NSC-761068', 'NSC-800066', 'SB20062', 'XL-184,Cabozantinib, BMS-907351', 'NCGC00263164-01', 'NCGC00263164-14', 'NCGC00263164-17', 'AC-25082', 'AS-16277', 'HY-13016', ""N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1- dicarboxamide"", 'SY097158', 'NS00020240', 'SW218093-3', 'D10062', 'AB01565831_02', 'Q795057', 'SR-01000941569', 'J-523016', 'SR-01000941569-1', 'BRD-K51544265-001-01-8', ""1,1-Cyclopropanedicarboxamide, N'-(4-((6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4- fluorophenyl)-"", 'cyclopropane-1,1-dicarboxylic acid [4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide(4-fluoro-phenyl)-amide', 'cyclopropane-1,1-dicarboxylic acid[4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide (4-fluoro-phenyl)-amide', ""N-(4-{[6,7-bis(methyloxy)quinolin-4-yl]oxy}phenyl)-N'-(4 fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""N-(4-{[6,7-bis(methyloxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide', 'N-[4-[(6,7-Dimethoxyquinolin-4-yl)oxy]phenyl]-N inverted exclamation mark -(4-fluorophenyl)cyclopropane-1,1-dicarboxamide', ""N1-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'BMS907351', ""1,1-Cyclopropanedicarboxamide, N'-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-"", 'XL184 free base', 'XL184 free base - Cabozantinib', ""1,1-Cyclopropanedicarboxamide,N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)-"", 'DB-023624', 'FT-0664184', '1140909-48-3', 'Cabozantinib (S-malate)', 'Cabozantinib S-malate', 'Cabozantinib malate', 'cabozantinib (S)-malate', 'Cabometyx', 'Cabozantinib malate (XL184)', 'Cabozantinib s-malate [USAN]', 'DR7ST46X58', 'CHEBI:72319', 'N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (S)-2-hydroxysuccinate', 'Cabozantinib malate (JAN)', ""1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;(2S)-2-hydroxybutanedioic acid"", 'Cabozantinib s-malate (USAN)', 'CABOZANTINIB MALATE [JAN]', 'UNII-DR7ST46X58', 'XL184 (S-malate);BMS-907351 (S-malate)', 'XL184 malate', 'cabozantinib L-malate', 'BMS907351 malate', 'XL184(Cabozantinib malate)', 'MLS006010951', 'CHEMBL2103868', 'DTXSID60915949', 'C32H30FN3O10', 'EX-A2819', 'MFCD20923480', 's4001', '1140909-48-3 (malate)', 'AKOS025401945', 'CABOZANTINIB S-MALATE [WHO-DD]', 'CCG-270301', 'CS-0201', 'AC-27471', 'AS-75255', 'HY-12044', 'SMR004702755', 'CABOZANTINIB S-MALATE [ORANGE BOOK]', 'SW218093-2', 'D10095', 'Q27139901', ""(2S)-2-hydroxybutanedioic acid; N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""1,1-Cyclopropanedicarboxamide, N'-(4-((6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4- fluorophenyl)- mono((2S)-2-hydroxybutanedioate)"", 'cyclopropane-1,1-dicarboxylic acid [4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide(4-fluoro-phenyl)-amide, (S) malate salt', ""N-(4-((6,7-DIMETHOXYQUINOLIN-4-YL)OXY)PHENYL)-N'-(4-FLUOROPHENYL)CYCLOPROPANE-1,1-DICARBOXAMIDE MONO((2S)-2-HYDROXYBUTANEDIOATE)"", 'N-(4-(6,7-dimethoxyquinolin-4-yloxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (S)-2-hydroxysuccinate', ""N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (2S)-2-hydroxybutanedioate"", 'XL184 (S-malate); BMS-907351 (S-malate)', 'Cabozantinib', 'Cabozantinib (S-malate)', '1140909-48-3']"	501.169999	2.50152	both	mcebio	pluskal_mce_1D2_H9_id
UBTNVRPIHJRBCI-LUXGDSJYSA-N	UBTNVRPIHJRBCI	CC(=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	CC(=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	beta-Apo-13-carotenone	"['beta-Apo-13-carotenone', '17974-57-1', '13-apo-beta-carotenone', '(beta)-Apo-13-carotenone', ""D'Orenone"", '13-apo-beta-caroten-12-one', '(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one', '(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5,7-trien-2-one', 'QTB', 'b-Apo-13-carotenone', '??-Apo-13-carotenone', 'SCHEMBL4109774', 'SCHEMBL5699211', 'CHEBI:53175', 'UBTNVRPIHJRBCI-LUXGDSJYSA-N', 'AKOS040740633', 'CS-6999', 'MS-23646', 'HY-101953', 'C20696', 'Q27124001', '(3E,5E,7E)-6-Methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5,7-octatrien-2-one #', '(3E,5E,7E)-6-Methyl-8-(2,6,6-trimethyl-1-cyclohexenyl)-3,5,7-octatrien-2-one', ""14,15,14',15'-Tetranor-14'-apo-beta,psi-carotene-13-one"", '(5E,7E)-8-(2,6,6-Trimethyl-1-cyclohexenyl)-6-methyl-3,5,7-octatrien-2-one', '(7E)-6-Methyl-8-(2,6,6-trimethyl-1-cyclohexenyl)-3,5,7-octatriene-2-one', 'β-Apo-13-carotenone', 'beta-Apo-13-carotenone', 'β-Apo-13-carotenone', '17974-57-1']"	258.198365	5.160700000000005	missing	mcebio	pluskal_mce_1D2_H9_id
AWDJJMXJUOHGLC-UHFFFAOYSA-N	AWDJJMXJUOHGLC	CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4c(C)nc(C)s4)o3)cnc21	CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4c(C)nc(C)s4)o3)cnc21	720704-34-7	['720704-34-7', 'GSK-356278', 'GSK356278', '5-(5-((2,4-Dimethylthiazol-5-yl)methyl)-1,3,4-oxadiazol-2-yl)-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine', '1H-Pyrazolo(3,4-b)pyridin-4-amine, 5-(5-((2,4-dimethyl-5-thiazolyl)methyl)-1,3,4-oxadiazol-2-yl)-1-ethyl-n-(tetrahydro-2H-pyran-4-yl)-', '5-[5-[(2,4-dimethyl-5-thiazolyl)methyl]-1,3,4-oxadiazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine', '1QTA9P992C', '5-{5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-ethyl-N-(oxan-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine', 'UNII-1QTA9P992C', 'SCHEMBL2412775', 'CHEMBL4297384', 'DTXSID40222401', 'VDB70434', 'MFCD27987927', 'AKOS027338707', 'DB12542', 'GSK 356278', 'SB16753', 'DA-38123', 'MS-27895', 'HY-106003', 'CS-0024611', 'NS00072268', 'Q27252770', '5-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine', '5-[5-[(2,4-Dimethylthiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-1-ethyl-N-tetrahydropyran-4-yl-pyrazolo[3,4-b]pyridin-4-amine', 'FT-0739531', 'J3.550.483D', '720704-34-7', 'GSK356278', '720704-34-7']	439.179044	2.348350000000001	positive	mcebio	pluskal_mce_1D2_H9_id
CXOFVDLJLONNDW-UHFFFAOYSA-N	CXOFVDLJLONNDW	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	phenytoin	"['phenytoin', '5,5-DIPHENYLHYDANTOIN', '57-41-0', 'Diphenylhydantoin', 'Dilantin', '5,5-diphenylimidazolidine-2,4-dione', 'Phenytoine', 'Zentropil', 'Epamin', 'Lepitoin', 'Dihydantoin', 'Aleviatin', 'Dilabid', 'Diphantoin', 'Diphenylan', 'Diphedan', 'Fenylepsin', 'Phentytoin', 'Sodanton', 'Difenin', 'Dihycon', 'Lehydan', 'Diphenylhydatanoin', 'Dantoinal', 'Di-Hydan', 'Dilantine', 'Dillantin', 'Diphenine', 'Diphentyn', 'Ditoinate', 'Elepsindon', 'Epilantin', 'Fenitoina', 'Fenytoine', 'Hidantilo', 'Hidantina', 'Hidantomin', 'Hydantoinal', 'Kessodanten', 'Phanantin', 'Phanatine', 'Phenatoine', 'Sodantoin', 'Sylantoic', 'Thilophenyl', 'Zentronal', 'Auranile', 'Dantinal', 'Dantoine', 'Difetoin', 'Difhydan', 'Dintoin', 'Dintoina', 'Diphedal', 'Diphenin', 'Enkelfel', 'Epifenyl', 'Epihydan', 'Fentoin', 'Hidantal', 'Hydantal', 'Idantoil', 'Idantoin', 'Labopal', 'Phentoin', 'Ritmenal', 'Saceril', 'Sanepil', 'Silantin', 'Solantin', 'Danten', 'Denyl', 'Epelin', 'Epinat', 'Epised', 'Eptal', 'Hidan', 'Lepsin', 'Oxylan', 'Ekko', 'Ictalis simple', 'Toin unicelles', 'Dilantin acid', 'Dantoinal klinos', 'Om-Hydantoine', 'Di-Phetine', 'Epdantoine simple', 'Hidantina vitoria', 'Gerot-epilan-D', 'Epilan-D', 'Neosidantoina', 'Comitoina', 'Hidantina senosian', 'Hydantol', 'Minetoin', 'Novantoina', 'Causoin', 'Convul', 'Di-Lan', 'Ekko capsules', 'Neos-Hidantoina', '2,4-Imidazolidinedione, 5,5-diphenyl-', 'Om hidantoina simple', 'TOIN', 'Phenhydanin', 'Phenytex', 'Phenytoinum', 'Sinergina', 'Sodanthon', 'Iphenylhydantoin', 'Phenytoin-Gerot', 'Difenilhidantoina', 'Fenytoin Dak', 'Didan TDC 250', 'Dilantin-125', 'Epdantoin Simple', 'Phenytoin AWD', 'Epilan D', '5,5-Diphenyl-2,4-imidazolidinedione', 'Diphenat', 'Hindatal', 'Hydantin', 'Epanutin', 'Fenitoina [INN-Spanish]', 'Phenytoine [INN-French]', 'Phenytoinum [INN-Latin]', 'Difenilhidantoina [Spanish]', 'Diphenylhydantoine [French]', '5,5-Dwufenylohydantoina', 'Antisacer', 'Fenantoin Mn Pharma', 'Diphenylhydantoine', 'Di-Lan (VAN)', 'PHENYTOIN SODIUM', 'Diphenylhydantoin (VAN)', 'Diphentoin', 'DILANTIN-30', 'Solantoin', 'Solantyl', 'Eptoin', 'DPH (VAN)', '5,5-diphenyl hydantoin', '5,5-Diphenylimidazolidin-2,4-dione', '5,5-Diphenyl-imidazolidine-2,4-dione', '5,5-Diphenylhydantoin (IUPAC)', '5,5-Dwufenylohydantoina [Polish]', 'Hydantoin, 5,5-diphenyl-', 'CCRIS 515', 'CHEBI:8107', 'NCI-C55765', '5,5-Diphenylhydantoin (phenytoin)', 'AI3-52498', 'NSC-8722', 'Dilantin (TN)', 'Novophenytoin', 'MFCD00005264', 'MLS000069789', 'Citrulliamon', 'DTXSID8020541', 'Phenitoin', '5,5-diphenyltetrahydro-1H-2,4-imidazoledione', 'Fenidantoin s', 'NSC8722', 'SM-88 COMPONENT PHENYTOIN', '6158TKW0C5', 'Epasmir 5', 'NCGC00021139-03', 'SMR000059026', 'Fenidantoin ""s""', '5,5-DIPHENYLHYDANTOIN-D5 98 ATOM % D', 'DTXCID60541', 'Epasmir ""5""', 'Didan-tdc-250', 'CAS-57-41-0', 'phenytoin (PHN)', 'component of Mebroin', ""fenidantoin ''s''"", ""epasmir ''5''"", 'NSC 8722', 'EINECS 200-328-6', 'UNII-6158TKW0C5', 'SR-01000075211', 'IFLab1_000214', ""Fenidantoin 's'"", 'HSDB 3160', 'Episar (Salt/Mix)', ""Epasmir '5'"", 'Aladdin (Salt/Mix)', 'Alepsin (Salt/Mix)', 'Epsolin (Salt/Mix)', 'Phenytoin (Lepitoin)', 'Tacosal (Salt/Mix)', 'Phenytoin [USAN:USP:INN:BAN:JAN]', 'Antisacer (Salt/Mix)', 'Epdantoin (Salt/Mix)', 'Epileptin (Salt/Mix)', 'Hydantoin,5-diphenyl-', 'Spectrum_001105', 'Fenigramon (Salt/Mix)', 'Citrullamon (Salt/Mix)', 'Opera_ID_394', 'PHENYTOIN [INN]', 'PHENYTOIN [JAN]', '2, 5,5-diphenyl-', 'PHENYTOIN [MI]', 'CHEMBL16', 'PHENYTOIN [HSDB]', 'PHENYTOIN [IARC]', 'PHENYTOIN [USAN]', 'Spectrum2_001281', 'Spectrum3_000890', 'Spectrum4_000984', 'Spectrum5_001369', 'Lopac-D-4007', 'PHENYTOIN [VANDF]', 'Epitope ID:117723', 'PHENYTOIN [MART.]', 'D 4007', 'PHENYTOIN [USP-RS]', 'PHENYTOIN [WHO-DD]', 'PHENYTOIN [WHO-IP]', 'SCHEMBL3440', 'BIDD:PXR0090', 'Lopac0_000329', 'Lopac0_000378', 'Oprea1_373280', 'BSPBio_001437', 'KBioGR_001387', 'KBioSS_001585', 'MLS001074087', 'MLS002454401', 'BIDD:GT0625', 'DivK1c_000507', 'Soluble phenytoin (Salt/Mix)', 'SPBio_001281', 'Phenytoin (JP17/USP/INN)', 'Phenytoin, 1mg/ml in Methanol', 'GTPL2624', 'PHENYTOIN [ORANGE BOOK]', 'PHENYTOIN [EP MONOGRAPH]', 'PHENYTOIN [USP IMPURITY]', 'KBio1_000507', 'KBio2_001585', 'KBio2_004153', 'KBio2_006721', 'KBio3_001780', 'PHENYTOIN [USP MONOGRAPH]', 'WLN: T5MVMV EHJ ER& ER', '5,5-Diphenylhydantoin, >=99%', 'NINDS_000507', 'Phenytoin 1.0 mg/ml in Methanol', 'HMS1412J16', 'HMS1694O05', 'HMS1791H19', 'HMS1989H19', 'HMS2089E11', 'HMS2236J06', 'HMS3261K17', 'HMS3402H19', 'HMS3657O03', 'PHENYTOINUM [WHO-IP LATIN]', 'BCP05960', 'HY-B0448', 'Hydantoin, 5,5-diphenyl- (8CI)', 'Tox21_110861', 'Tox21_202299', 'Tox21_300281', 'Tox21_500378', 'AC-376', 'BDBM50003655', 'BDBM50101816', 's2525', 'AKOS000416887', 'AKOS003245432', 'Tox21_110861_1', 'CCG-104011', 'CCG-221682', 'DB00252', 'LP00378', 'Phenytoin 1000 microg/mL in Methanol', '5,5-di(phenyl)imidazolidine-2,4-dione', 'IDI1_000507', 'IDI1_008433', 'NCGC00015342-01', 'NCGC00015342-02', 'NCGC00015342-03', 'NCGC00015342-04', 'NCGC00015342-05', 'NCGC00015342-06', 'NCGC00015342-07', 'NCGC00015342-08', 'NCGC00015342-09', 'NCGC00015342-10', 'NCGC00015342-11', 'NCGC00015342-12', 'NCGC00021139-01', 'NCGC00021139-02', 'NCGC00021139-04', 'NCGC00021139-05', 'NCGC00021139-06', 'NCGC00021139-07', 'NCGC00021139-08', 'NCGC00021139-09', 'NCGC00021139-10', 'NCGC00021139-11', 'NCGC00091492-01', 'NCGC00091492-02', 'NCGC00091492-03', 'NCGC00091492-04', 'NCGC00091492-05', 'NCGC00093810-01', 'NCGC00093810-02', 'NCGC00254135-01', 'NCGC00259848-01', 'NCGC00261063-01', '5,5-?Diphenyl-?2,4-?imidazolidinedione', '5,5-Diphenyl-1H-imidazolidine-2,4-dione', 'D0894', 'EU-0100378', 'FT-0667653', 'FT-0699999', 'NS00010290', 'SW203757-2', 'EN300-16818', '5,5-diphenylimidazolidine-2,4-dione;Phenytoin', 'C07443', 'D00512', 'E76094', '2,4-Imidazolidinedione, 5,5-diphenyl- (9CI)', 'AB00374253-10', 'AB00374253-11', 'AB00374253_13', 'A831435', 'Q410400', 'SR-01000003141', 'SR-01000003141-8', 'SR-01000075211-2', 'W-105468', 'BRD-K55930204-001-02-7', 'BRD-K55930204-236-11-0', 'Z56786458', 'F0020-1370', 'Phenytoin, European Pharmacopoeia (EP) Reference Standard', 'Phenytoin, United States Pharmacopeia (USP) Reference Standard', 'Phenytoin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Phenytoin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19', 'PHENYTEK', 'Diphenylan sodium', '630-93-3', '2-hydroxy-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one', 'STK058029', 'STK182871', 'STL454130', '5,5-diphenylimidazolidine-2,4-dione.', 'P-235', '5,5-diphenyl-1H-imidazole-2,4(3H,5H)-dione', '4-hydroxy-5,5-diphenyl-1,5-dihydro-2H-imidazol-2-one', 'phenytoin', 'Phenytoin', '57-41-0']"	252.089878	1.66018	missing	mcebio	pluskal_mce_1D2_H9_id
DIEDVCMBPCRJFQ-UHFFFAOYSA-N	DIEDVCMBPCRJFQ	CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O	CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O	10,12-Tricosadiynoic acid	['10,12-Tricosadiynoic acid', '66990-30-5', 'tricosa-10,12-diynoic acid', '10,12-Tricosadiynoicacid', '10,12- Tricosadiynoic acid', 'SCHEMBL302150', 'DTXSID40337084', 'CHEBI:190947', 'D-SACCHARICACID1,4-LACTONE', 'MFCD00041683', 'AKOS015839844', '10,12-Tricosadiynoic Acid, >/=98%', 'PD127433', 'HY-135425', 'CS-0112754', 'T1200', '10,12-Tricosadiynoic acid, >=98.0% (GC)', 'D92469', 'FT-0607184', '10,12-Tricosadiynoic acid', '10,12-Tricosadiynoic acid', '66990-30-5']	346.28718	6.729400000000007	missing	mcebio	pluskal_mce_1D2_H9_id
SNWQKAWITMVCQW-UHFFFAOYSA-N	SNWQKAWITMVCQW	CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1	CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1	PHTHALYLSULFACETAMIDE	"['PHTHALYLSULFACETAMIDE', '131-69-1', 'Tamid', 'Enterosulfamid', 'Enterosulfon', 'Ftalicetimida', 'Talicetimida', 'Enterocid', 'Sulphalyl', 'Talsigel', 'Thalocid', 'Phthalylsulphacetamide', 'Enterosulphamid', 'Sterathal', 'Talasulfa', 'Talsutin', 'Thalajen', 'Thalamyd', 'Thalisul', 'Kalacet', 'Rabalan', 'Talecid', 'Phthaloylsulfacetamide', ""4'-(Acetylsulfamoyl)phthalanilic acid"", 'Phthalylsulfacetamid', 'Phthalylsulfacetimide', 'Phthalylthioacetamide', 'TSC-80', 'N-(o-Carboxybenzoyl)sulfacetamide', 'Benzoic acid, 2-[[[4-[(acetylamino)sulfonyl]phenyl]amino]carbonyl]-', 'TSC-80 Medicated', ""Phthalanilic acid, 4'-(acetylsulfamoyl)-"", '2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid', ""4'-(Acetylsulfamyl)phthalanilic acid"", 'NSC 163977', 'NSC-163977', '24PUW23GRX', '2-((4-(N-Acetylsulfamoyl)phenyl)carbamoyl)benzoic acid', 'N(sup1)-Acetyl-N(sup4)-phthalylsulfanilamide', 'NSC163977', 'Enteramide', 'Phthalylsulfanilazetamid', 'SR-01000254500', 'UNII-24PUW23GRX', 'Phthalylsulfacetamide [BAN:NF]', 'Benzoic acid, 2-(((4-((acetylamino)sulfonyl)phenyl)amino)carbonyl)-', 'EINECS 205-035-7', 'AI3-24457', 'N-(4-(Acetylsulphamoyl)phenyl)phthalamic acid', 'Oprea1_188425', 'Oprea1_615208', 'SCHEMBL49529', '2-{[4-(acetamidosulfonyl)phenyl]carbamoyl}benzoic acid', 'CHEMBL2106951', 'DTXSID9059620', 'NSC4368', 'PHTHALYLSULFACETAMIDE [MI]', 'CHEBI:135528', 'SNWQKAWITMVCQW-UHFFFAOYSA-N', 'HMS1613G10', 'HMS3264J03', 'Pharmakon1600-01505728', 'N1-Acetyl-N4-phthalylsulfanilamide', '2-([(4-([Acetylamino]sulfonyl)phenyl)amino]carbonyl)benzoic acid', 'HY-B0967', 'NSC-4368', 'MFCD00020275', 'NSC759234', 'PHTHALYLSULFACETAMIDE [MART.]', 'PHTHALYLSULFACETAMIDE [WHO-DD]', 'AKOS000490188', 'CCG-213977', 'CS-4452', 'NSC-759234', 'BS-14902', 'Phthalylsulfacetamide, analytical standard', 'SBI-0207072.P001', 'NS00009830', 'SW220058-1', 'C72280', 'AB01563234_01', 'AB01563234_02', 'J-006037', 'SR-01000254500-1', 'SR-01000254500-2', 'SR-01000254500-3', '2-(4-(N-acetylsulfamoyl)phenylcarbamoyl)benzoic acid', 'Q27253867', '2-({4-[(Acetylamino)sulfonyl]anilino}carbonyl)benzoic acid', '2-((4-[(Acetylamino)sulfonyl]anilino)carbonyl)benzoic acid #', '2-[[[4-[(Acetylamino)sulfonyl]phenyl]amino]carbonyl]-benzoic acid', 'BENZOIC ACID,2-[[[4-[(ACETYLAMINO)SULFONYL]PHENYL]AMINO]CARBONYL]-', '2-[({4-[(acetylamino)sulfonyl]phenyl}amino)carbonyl]benzoic acid', '2-{[4-(acetylsulfamoyl)phenyl]carbamoyl}benzoic acid', 'STK047385', 'PHTHALYLSULFACETAMIDE', 'Phthalylsulfacetamide', '131-69-1']"	362.057257	0.8638599999999996	both	mcebio	pluskal_mce_1D2_H9_id
FJZZPCZKBUKGGU-AUSIDOKSSA-N	FJZZPCZKBUKGGU	CCCCCCCC(=O)NC(CN1CCCC1)C(O)c1cc2c(cc1)OCCO2	CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2	ELIGLUSTAT	['ELIGLUSTAT', '491833-29-5', 'Genz-99067', 'Genz 99067', 'GENZ-112638', 'N-((1R,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide', 'UNII-DR40J4WA67', 'Eliglustat free base', 'DR40J4WA67', 'CHEBI:82752', '491833-29-5 (free base)', 'N-[(1r,2r)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide', 'N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(pyrrolidin-1-ylmethyl)ethyl)octanamide', 'Octanamide, N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl)-', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide', 'Eliglustat [USAN:INN]', 'Eliglustatum', 'N-((1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl)octanamide', 'N-((1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide', 'N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl]octanamide', 'MFCD19443735', 'ELIGLUSTAT [MI]', 'ELIGLUSTAT [INN]', 'Eliglustat (USAN/INN)', 'ELIGLUSTAT [USAN]', 'ELIGLUSTAT [VANDF]', 'Eliglustat(Genz-99067)', 'Eliglustat; Genz 99067', 'ELIGLUSTAT [WHO-DD]', 'SCHEMBL421755', 'GTPL7536', 'CHEMBL2110588', 'A16AX10', 'DTXSID20964175', 'GLXC-90436', 'EX-A2301', 'N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1- pyrrolidinyl)-2-propanyl]octanamide;eliglustat tartrate', 's7852', 'AKOS022185521', 'CCG-101413', 'CS-5424', 'DB09039', 'NCGC00509905-01', 'AC-35323', 'BS-17368', 'HY-14885', 'NS00040664', 'D09893', 'EN300-259910', 'F53213', 'Q21011224', '1000191-50-3', 'N-((1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(PYRROLIDIN-1- YLMETHYL)ETHYL)OCTANAMIDE', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide', 'N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide', 'OCTANAMIDE, N-((1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(1- PYRROLIDINYLMETHYL)ETHYL)-', 'Octanamide, N-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-; N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide; Cerdelga; Eliglustat; Genz 99067', 'Eliglustat (Tartrate)', 'ELIGLUSTAT', 'Eliglustat', '491833-29-5']	404.267508	2.452770000000001	positive	mcebio	pluskal_mce_1D2_H9_id
XUBOMFCQGDBHNK-UHFFFAOYSA-N	XUBOMFCQGDBHNK	COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1	COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1	Gatifloxacin	['Gatifloxacin', '112811-59-3', 'Tequin', 'Gatiflo', 'Zymar', 'AM-1155', 'Zymaxid', 'gatifloxacin anhydrous', 'AM 1155', 'Zymer', 'CG 5501', '1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'BMS-206584', 'GTFX', 'BMS 206584-01', 'PD 135432', '1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'Gatifloxacin hydrate', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-', 'Gatifloxacin (INN)', 'CHEMBL31', 'MFCD00895399', 'NSC-758701', 'PD-135432', 'CHEBI:5280', 'DTXSID5045704', 'Gatilox', 'Gatiquin', 'Gatispan', '160738-57-8', 'Gaity', 'CG5501', '81485Y3A9A', 'gatifloxin', 'NCGC00068236-02', 'Gatifloxacin 100 microg/mL in Acetonitrile', 'GATIFLOXACIN [INN]', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid', 'Gatifloxacin [USAN:INN]', 'BMS-206584-01', 'DTXCID3025704', 'Bonoq', 'Gatifloxacin (sesquihydrate)', 'Tymer', '(+/-)-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid', 'SMR000043336', 'Gatifloxacin (TN)', 'CAS-112811-59-3', 'Zymer (TN)', '1-cyclopropyl-6-fluoro-8-methoxy-7-', 'SR-01000610458', '(3-methylpiperazin-1-yl)-4-oxo-1,4-', 'BMS-20658401', 'gatifloxacino', 'gatifloxacinum', 'Gatifloxcin', 'Tequin in dextrose 5% in plastic container', 'AM-1155 (*Sesquihydrate*)', 'Gatifloxacin & Gamma Interferon', 'UNII-81485Y3A9A', 'Gatifloxacin,(S)', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', '(+-)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'CG-5501', 'Kinome_3137', 'Spectrum_001909', 'CPD000043336', 'Spectrum2_000487', 'Spectrum3_000999', 'Spectrum4_001127', 'Spectrum5_001468', 'GATIFLOXACIN [MI]', 'SCHEMBL22591', 'BSPBio_002697', 'KBioGR_001613', 'KBioSS_002448', '1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'MLS000040259', 'MLS000759493', 'MLS006011836', 'GATIFLOXACIN [WHO-DD]', 'SPECTRUM1504272', 'SPBio_000353', 'Gatifloxacin Sesquihydrate,(S)', 'GTPL10816', 'KBio2_002442', 'KBio2_005010', 'KBio2_007578', 'KBio3_001917', 'XUBOMFCQGDBHNK-UHFFFAOYSA-N', 'HMS1922J15', 'HMS2090K10', 'HMS2093G06', 'HMS2233D20', 'HMS3259P06', 'HMS3372J10', 'HMS3372J12', 'HMS3715N03', 'Pharmakon1600-01504272', 'AMY17781', 'BCP13408', 'RKL10068', 'Tox21_110984', 'BDBM50117914', 'CCG-39529', 'HB3263', 'NSC758701', 's1340', 'C19H22FN3O4.1.5H2O', 'AKOS004119932', 'AKOS016340697', 'Tox21_110984_1', 'AC-1944', 'CS-1841', 'DB01044', 'KS-1066', 'NC00702', 'NSC 758701', 'NCGC00068236-03', 'NCGC00068236-04', 'NCGC00068236-05', 'NCGC00068236-06', 'NCGC00068236-07', 'NCGC00068236-08', 'NCGC00095126-01', 'NCGC00095126-02', 'NCGC00178525-01', '3-Quinolinecarboxylic acid,1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-', 'HY-10581', 'SY070194', 'SBI-0206764.P001', 'FT-0626635', 'FT-0631189', 'FT-0668952', 'G0325', 'NS00004983', 'C07661', 'D08011', 'G-2380', 'AB00171654-13', 'AB00171654-14', 'AB00171654_16', 'AB00171654_17', 'A802657', 'EN300-19768783', 'Gatifloxacin, Antibiotic for Culture Media Use Only', 'Q2365016', 'SR-01000610458-2', 'SR-01000610458-3', 'BRD-A74980173-001-02-8', 'BRD-A74980173-001-06-9', 'Z1824566854', '1-Cyclopropyl-6-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylicacid', '1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic a', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazino)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '1-cyclopropyl-7-(3-methyl-1-piperazinyl)-6-fluoro-8-methoxy-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'PD135432', 'ALBB-028535', 'BBL010485', 'STK801620', 'DB-019145', '1-Cyclopropyl-6-6-fluoro-1,4-dihydro-8-methoxy-7-(3methylpiperazin-1-yl)-4-oxo-3-quinolinecarboxylic acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-3-quinolinecarboxylic acid', '121577-32-0', 'Gatifloxacin (hydrochloride)', 'gatifloxacin hydrochloride', 'Gatifloxacin HCl', 'C3J4S9UD4E', 'Gatifloxacin hydrochloride [WHO-DD]', '1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride', 'AM-1155 (hydrochloride);BMS-206584 (hydrochloride);PD135432 (hydrochloride)', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-, hydrochloride (1:1)', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-, monohydrochloride', 'Gatifloxacinacid', 'gatifloxacinhydrochloride', 'GATIFLOXACIN ACID', 'AM-1155 hydrochloride', 'UNII-C3J4S9UD4E', 'AM-1155 (hydrochloride)', 'PD135432 (hydrochloride)', 'Gatifloxacin Hydrochloride,(S)', 'SCHEMBL3339392', 'BMS-206584 (hydrochloride)', 'AMY17807', 'WEA57732', 'HY-10581A', 'MFCD09838901', 's5964', 'AKOS015895313', 'CS-1842', 'AC-28923', 'DS-18916', 'C71801', 'dihydroquinoline-3-carboxylic acid hydrochloride', 'A810176', 'A907421', '6-CHLORO-9-(3,5-O-DI(P-TOLUOYL)-BETA-D-2-DEOXYRIBOFURANOSYL)PURINE', 'AM 1155 hydrochloride;BMS 206584-01 hydrochloride;PD 135432 hydrochloride', '1-cyclopropyl-6-fluoranyl-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid hydrochloride', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid hydrochloride', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-piperazin-1-yl)- 4-oxo-1,4-dihydro-quinoline-3-carboxylic acid hydrochloride', 'AM-1155 hydrochloride;CG5501 hydrochloride;BMS-206584 hydrochloride;PD135432 hydrochloride', 'AM-1155 (hydrochloride); BMS-206584 (hydrochloride); PD135432 (hydrochloride)', 'Gatifloxacin', 'Gatifloxacin (hydrochloride)', '121577-32-0']	375.159434	1.55414	positive	mcebio	pluskal_mce_1D2_H9_id
CEPAXRIKSUXHHB-UHFFFAOYSA-N	CEPAXRIKSUXHHB	O=C(NCCCc1c[nH]nc1)c1cc(C#Cc2ccc(F)cc2)c(-c2ccncc2)cc1	O=C(NCCCc1c[nH]nc1)c1cc(C#Cc2ccc(F)cc2)c(-c2ccncc2)cc1	OT-82	['OT-82', '1800487-55-1', '3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide', 'OT82', 'SCHEMBL16869651', 'NSC826040', 'AKOS040733933', 'NSC-826040', 'MS-27461', 'HY-136241', 'CS-0120951', 'G17438', 'OT-82', 'OT-82', '1800487-55-1']	424.16994	3.774340000000002	both	mcebio	pluskal_mce_1D2_H9_id
NGAGMBNBKCDCDJ-UHFFFAOYSA-N	NGAGMBNBKCDCDJ	O=c1cc(N2CCNCC2)oc2c1cccc2-c1ccccc1	O=c1cc(N2CCNCC2)oc2c1cccc2-c1ccccc1	LY 303511	['LY 303511', '154447-38-8', 'LY303511', '2-Piperazinyl-8-phenyl-4H-1-benzopyran-4-one', 'ly-303511', '8-phenyl-2-piperazin-1-ylchromen-4-one', '8-phenyl-2-(piperazin-1-yl)-4h-chromen-4-one', '4H-1-Benzopyran-4-one,8-phenyl-2-(1-piperazinyl)-', '8-Phenyl-2-Piperazin-1-Yl-Chromen-4-One', 'CHEMBL1363184', '2-(4-Piperazinyl)-8-phenyl-4H-1-benzopyran-4-one', 'SCHEMBL619297', '8-Phenyl-2-(1-piperazinyl)-4H-1-benzopyran-4-one', 'GTPL6005', 'CHEBI:92399', 'DTXSID90165632', 'HMS3229G19', 'HMS3269C09', 'HMS3413M04', 'HMS3677M04', 'BCP08239', 'EX-A1746', 'BDBM50210161', 'NSC736787', 'AKOS024457087', 'CCG-206767', 'CS-1384', 'NSC-736787', 'NCGC00161407-01', 'NCGC00161407-02', 'NCGC00161407-03', 'NCGC00161407-08', 'AC-32894', 'BP-25363', 'DA-33425', 'HY-15643', 'LY-303511(Nv-128)?', '8-PHENYL-2-(PIPERAZIN-1-YL)CHROMEN-4-ONE', 'J-009102', 'BRD-K22385716-001-01-7', 'Q27082883', '4H-1-Benzopyran-4-one, 8-phenyl-2-(1-piperazinyl)-', 'LY 303511 - CAS 154447-38-8', '8DQ', '2-(1-Piperazinyl)-8-phenyl-4H-1-benzopyran-4-one', 'FT-0755982', '2070014-90-1', 'LY 303511 (hydrochloride)', 'LY303511 hydrochloride', 'LY 303511 hydrochloride', '8-phenyl-2-piperazin-1-ylchromen-4-one;hydrochloride', 'LY303511hydrochloride', 'LY303511 HCl', 'NV-128; EM 101 hydrochloride', 'VHD01490', 'HY-15643A', 'CS-3206', 'BS-16453', 'C73922', 'A913167', '8-Phenyl-2-(piperazin-1-yl)-4H-chromen-4-one hydrochloride', 'LY 303511', 'LY 303511 (hydrochloride)', '2070014-90-1']	306.136828	2.580440000000001	positive	mcebio	pluskal_mce_1D2_H9_id
MUGXRYIUWFITCP-PGRDOPGGSA-N	MUGXRYIUWFITCP	Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1	Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1	Lemborexant	['Lemborexant', '1369764-02-2', 'Dayvigo', 'E-2006', 'E2006', 'UNII-0K5743G68X', '0K5743G68X', 'E 2006', '(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide', 'Cyclopropanecarboxamide, 2-(((2,4-dimethyl-5-pyrimidinyl)oxy)methyl)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-, (1R,2S)-', '(1R,2S)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropanecarboxamide', 'Cyclopropanecarboxamide, 2-[[(2,4-dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-, (1R,2S)-', 'compound 34 (PMID: 25953512)', 'compound 34 [PMID: 25953512]', '(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide', '(1R,2S)-2-((2,4-DIMETHYLPYRIMIDIN-5-YL)OXYMETHYL)-2-(3-FLUOROPHENYL)-N-(5-FLUOROPYRIDIN-2-YL)CYCLOPROPANE-1-CARBOXAMIDE', '(1R,2S)-2-[[(2,4-Dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropanecarboxamide', '(1R,2S)-2-{[(2,4-dimethylpyrimidin-5-yl)oxy]methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide', 'Lemborexant [USAN:INN]', 'lemborexantum', '(1R,2S)-2-(((2,4-dimethyl-5-pyrimidinyl)oxy)methyl)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropanecarboxamide', '(1R,2S)-2-{[(2,4-dimethylpyrimidin-5-yl)oxy]methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropanecarboxamide', 'Dayvigo (TN)', 'Lemborexant [INN]', 'Lemborexant(E2006)', 'LEMBOREXANT [MI]', 'Lemborexant(E2006)?', 'Lemborexant; E-2006', 'LEMBOREXANT [JAN]', 'LEMBOREXANT [USAN]', 'LEMBOREXANT [WHO-DD]', 'Lemborexant (JAN/USAN/INN)', 'GTPL9302', 'SCHEMBL2116558', 'CHEMBL3545367', 'LEMBOREXANT [ORANGE BOOK]', 'MUGXRYIUWFITCP-PGRDOPGGSA-N', 'DTXSID401027940', 'AMY27888', 'EX-A2337', 'BDBM50093793', 'DB11951', 'NCGC00488783-01', 'AC-30918', 'HY-16725', 'MS-27073', 'DB-145658', 'NS00073392', 'D11022', 'E-2006E-2006', 'A886588', 'EN300-21614989', 'Q20707990', 'J3.610.985H', 'Lemborexant', 'Lemborexant', '1369764-02-2']	410.155432	2.734890000000001	both	mcebio	pluskal_mce_1D2_H10_id
FMHHVULEAZTJMA-UHFFFAOYSA-N	FMHHVULEAZTJMA	Cc1cc2c(o1)c(C)c1oc(=O)cc(C)c1c2	Cc1cc2c(o1)c(C)c1oc(=O)cc(C)c1c2	trioxsalen	"['trioxsalen', '3902-71-4', 'Trioxysalen', 'Trisoralen', 'Trimethylpsoralen', ""4,5',8-Trimethylpsoralen"", ""2',4,8-Trimethylpsoralen"", 'Trioxisaleno', 'Trioxysalene', 'Trioxysalenum', '2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one', 'NSC-71047', 'Elder 8011', ""4,5',8-Trimethylpsoralene"", 'NSC71047', 'Tmp (psoralen)', ""4,8,5'-Trimethylpsoralen"", '7H-Furo[3,2-g][1]benzopyran-7-one, 2,5,9-trimethyl-', '2,5,9-trimethylfuro[3,2-g]chromen-7-one', 'Y6UY8OV51T', '2,5,9-Trimethylfuro[3,2-g]benzopyran-7-one', 'Trioxysalen [INN]', 'TRIOXSALIN', 'DTXSID3023716', 'CHEBI:28329', 'MFCD00005010', 'Trisoralen;Trioxysalen;TMP', '2,5,9-Trimethyl-7H-furo(3,2-g)(1)benzopyran-7-one', '7H-Furo(3,2-g)(1)benzopyran-7-one, 2,5,9-trimethyl-', 'DTXCID403716', 'NCGC00016643-01', 'CAS-3902-71-4', '6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone', 'TRIOXSALEN (USP-RS)', 'TRIOXSALEN [USP-RS]', 'TRIOXYSALEN (MART.)', 'TRIOXYSALEN [MART.]', 'Trioxsalen [USAN]', '2,5,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one', 'TRIOXSALEN (USP IMPURITY)', 'TRIOXSALEN [USP IMPURITY]', 'Trioxisalenum', 'Trioxysalene [INN-French]', 'Trioxysalenum [INN-Latin]', 'Trioxisaleno [INN-Spanish]', 'NSC 71047', ""4,5',8-TRIMETHYLPSORALEN (IARC)"", ""4,5',8-TRIMETHYLPSORALEN [IARC]"", 'LACTONE', '2,5,9-trimethyl-7H-furo(3,2-g)chromen-7-one', 'SR-01000812969', 'Trioxsalen [USAN:USP]', 'EINECS 223-459-0', '2,5,9-Trimethylpsoralen', '4,5,8-Trimethylpsoralen', 'UNII-Y6UY8OV51T', 'antipsoriatic', 'BRN 0221723', 'trioxisalene', 'Trioxalen', 'Trixsalen', 'Trisoralen (TN)', 'Trioxsalen (USP)', 'Prestwick_148', '7-Oxo-2,5,9-Trimethyl-7H-furo(3,2-g)(1)benzopyron', '4,8-Trimethylpsoralen', 'Spectrum_000169', '4,8-Trimethylpsoralene', 'TRIOXSALEN [MI]', ""2',8-Trimethylpsoralen"", 'Trioxysalen (JAN/INN)', '6-Hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid gamma-lactone', 'Prestwick0_000709', 'Prestwick1_000709', 'Prestwick2_000709', 'Prestwick3_000709', 'Spectrum2_001083', 'Spectrum3_001378', 'Spectrum4_000883', 'Spectrum5_001557', 'TRIOXYSALEN [JAN]', 'TRIOXSALEN [VANDF]', 'SCHEMBL1252', 'CHEMBL1475', 'Oprea1_203343', 'BSPBio_000897', 'BSPBio_002936', 'KBioGR_001286', 'KBioSS_000649', 'TRIOXYSALEN [WHO-DD]', '5-19-04-00472 (Beilstein Handbook Reference)', 'MLS001173417', 'DivK1c_000380', 'SPECTRUM1500596', '2,5,9-Trimethyl-7H-furo(3,2-g)benzopyran-7-one', 'SPBio_001126', 'SPBio_002818', 'BPBio1_000987', 'MEGxm0_000462', 'TRIOXSALEN [ORANGE BOOK]', 'ACon0_000603', 'ACon1_000251', 'HMS501C22', 'KBio1_000380', 'KBio2_000649', 'KBio2_003217', 'KBio2_005785', 'KBio3_002156', 'D05AD01', 'D05BA01', 'NINDS_000380', 'HMS1570M19', 'HMS1921I05', 'HMS2092A12', 'HMS2097M19', 'HMS2879M06', 'HMS3714M19', 'Pharmakon1600-01500596', '7H-Furo[3, 2,5,9-trimethyl-', 'HY-B1157', 'Tox21_110541', 'CCG-39937', 'NSC757371', 'AKOS015912601', 'Tox21_110541_1', 'Trioxsalen, >=98% (HPLC), powder', 'CS-4760', 'DB04571', 'KS-5184', 'NSC-757371', 'SDCCGMLS-0066609.P001', 'IDI1_000380', 'NCGC00016643-02', 'NCGC00016643-03', 'NCGC00016643-04', 'NCGC00016643-05', 'NCGC00016643-06', 'NCGC00016643-09', 'NCGC00016643-10', 'NCGC00094804-01', 'NCGC00094804-02', 'NCGC00178384-01', 'NCGC00178384-02', 'NCGC00178384-03', '1ST40159', 'NCI60_038883', 'SMR000538905', 'SBI-0051547.P002', 'FT-0603651', 'NS00015856', 'T2267', 'BENZOFURANACRYLIC ACID,2,7-TRIMETHYL-,', 'C09314', 'D01034', 'EN300-122631', 'T72416', '4,7,9-trimethyl-2H-furo[3,2-g]chromen-2-one', 'AB00052119_09', '2,5,9-trimethyl-7-furo[3,2-g][1]benzopyranone', 'A824380', 'Q854263', '2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one #', 'SR-01000812969-2', 'SR-01000812969-5', 'SR-01000812969-6', 'SR-01000812969-7', '2,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one', 'BRD-K54790157-001-06-4', 'BRD-K54790157-001-10-6', 'Z1544404499', '5-Benzofuranacrylic acid,2,7-trimethyl-, .delta.-lactone', 'Trioxsalen, United States Pharmacopeia (USP) Reference Standard', '5-Benzofuranacrylic acid, 6-hydroxy-.beta.,2,7-trimethyl-, .delta.-lactone', 'STL564342', 'DB-049366', 'Trisoralen; Trioxysalen; TMP', 'trioxsalen', 'Trioxsalen', '3902-71-4']"	228.078644	3.3433800000000025	positive	mcebio	pluskal_mce_1D2_H10_id
GVEAYVLWDAFXET-XGHATYIMSA-N	GVEAYVLWDAFXET	CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1	pancuronium	"['pancuronium', 'PANCURONIUM BROMIDE', 'Pavulon', 'Pancuronium dibromide', 'Pancuronium cation', 'UNII-J76UF062FS', 'J76UF062FS', '16974-53-1', 'CHEBI:7907', 'Bromide, Pancuronium', 'NA 97', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', 'Poncuronium bromide', 'pancuronium (cation)', '15500-66-0', '3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane', 'NSC293162', 'DTXSID7048405', 'Prestwick0_001034', 'Prestwick1_001034', 'Prestwick2_001034', 'Prestwick3_001034', 'PANCURONIUM [VANDF]', 'Lopac0_000887', 'BSPBio_001247', 'PANCURONIUM [WHO-DD]', ""Piperidinium, 1,1'-[(2.beta.,3.alpha.,5.alpha.,16.beta.,17.beta.)-3,17-bis(acetyloxy)androstane-2,16-diyl]bis[1-methyl-, dibromide"", 'SPBio_003098', 'BPBio1_001372', 'CHEMBL185073', 'GTPL4001', 'DTXCID5028378', 'SCHEMBL13790650', 'HMS2089M07', 'CCG-204969', 'DB01337', 'NCGC00023037-03', 'NCGC00023037-04', 'NCGC00023037-05', 'NCGC00023037-09', 'NCGC00023037-14', '1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium', ""Piperidinium, 1,1'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)androstane-2,16-diyl)bis(1-methyl-)"", 'AB00384328', 'NS00003523', 'C07551', 'AB00384328-09', 'AB00384328-10', 'AB00384328_11', 'Q424297', 'VECURONIUM BROMIDE IMPURITY B [EP IMPURITY]', ""1,1'-(3,17-Bis(acetyloxy)androstane-2,16-diyl)bis(1-methylpiperidinium)"", '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', ""1,1'-(3.ALPHA.,17.BETA.-DIHYDROXY-5.ALPHA.-ANDROSTAN-2.BETA.,16.BETA.-YLENE)BIS(1-METHYLPIPERIDINIUM) DIACETATE"", ""1,1'-(3alpha,17beta-DIHYDROXY-5alpha-ANDROSTAN-2beta,16beta-YLENE)BIS(1-METHYLPIPERIDINIUM) DIACETATE"", '1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl]-1-methylpiperidin-1-ium', ""PIPERIDINIUM, 1,1'-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)ANDROSTANE-2,16-DIYL)BIS(1-METHYL-"", ""Piperidinium, 1,1'-((2Beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)androstane-2,16-diyl)bis(1-methyl)-"", ""PIPERIDINIUM, 1,1'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-BIS(ACETYLOXY)ANDROSTANE-2,16-DIYL)BIS(1-METHYL-"", 'Bromure de pancuronium [INN-French]', 'Bromuro de pancuronio [INN-Spanish]', 'Pancuronium (dibromide)', 'Mioblock', 'ORG NA 97', 'Pancuronii bromidum', 'Bromuro de pancuronio', 'Bromure de pancuronium', 'bromurex', 'ORG-NA 97', 'CHEBI:7908', 'ORG-NA-97', '3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane dimethobromide', '2beta,16beta-Dipiperidino-5alpha-androstane-3alpha,17beta-diol diacetate dimethobromide', 'U9LY9Y75X2', '15500-66-0 (bromide)', 'NSC-293162', ""1,1'-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-2,16-diyl)bis(1-methylpiperidin-1-ium) bromide"", '(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2,16-bis(1-methylpiperidinium-1-yl)androstane dibromide', '3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane dibromide', 'HSDB 3244', 'Pancuronii bromidum [INN-Latin]', 'EINECS 239-532-5', 'DTXSID9023415', 'NSC 293162', 'UNII-U9LY9Y75X2', 'Pavulon (TN)', 'MFCD00079223', 'NCGC00163232-01', 'Pancuronium bromide [USAN:USP:INN:BAN:JAN]', 'CAS-15500-66-0', ""1,1'-(3,17-Bis(acetyloxy)androstane-2,16-diyl)bis(1-methylpiperidinium) dibromide"", '2beta,16beta-Dipiperidino-5alpha-androstane-3alpha,17beta-dioldiacetatedimethobromide', '3-alpha,17-beta-Diacetoxy-2-beta,16-beta-dipiperidino-5-alpha-androstane dimethobromide', '5alpha-Androstan-3alpha,17beta-diol, 2beta,16beta-dipipecolinio-, dibromide, diacetate', 'SCHEMBL41185', ""1,1'-(3alpha,17beta-Bis(acetyloxy)-5alpha-androstane-2beta,16beta-diyl)bis(1-methylpiperidinium) dibromide"", ""1,1'-(3alpha,17beta-Dihydroxy-5alpha-androstan-2beta,16beta-ylene)bis(1-methylpiperidinium) dibromide diacetate"", ""Piperidinium, 1,1'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)androstane-2,16-diyl)bis(1-methyl-, dibromide"", ""Piperidinium, 1,1'-(2-beta,16-beta-(3-alpha,17-beta-dihydroxy-5-alpha-androstanylene))bis(1-methyl-, dibromide, diacetate"", ""Piperidinium, 1,1'-(3alpha,17beta-dihydroxy-5alpha-androstan-2beta,16beta-ylene)bis(1-methyl-, dibromide, diacetate"", 'DTXCID403415', 'CHEMBL1200757', 'PANCURONIUM BROMIDE [MI]', 'PANCURONIUM BROMIDE [INN]', 'PANCURONIUM BROMIDE [JAN]', 'HMS1571O09', 'HMS2098O09', 'HMS3262B16', 'HMS3715O09', 'HMS3884P21', 'PANCURONIUM BROMIDE [HSDB]', 'PANCURONIUM BROMIDE [USAN]', 'PANCURONIUM BROMIDE [VANDF]', 'HY-B0429', 'PANCURONIUM BROMIDE [MART.]', 'Tox21_112033', 'Tox21_500887', 'BDBM50248016', 'PANCURONIUM BROMIDE [USP-RS]', 'PANCURONIUM BROMIDE [WHO-DD]', 's2497', 'AKOS037515715', 'Pancuronium bromide (JP17/USP/INN)', 'CCG-221034', 'CCG-222191', 'LP00887', 'NCGC00261572-01', 'PANCURONIUM BROMIDE [ORANGE BOOK]', 'BS-15969', 'PANCURONIUM BROMIDE [EP MONOGRAPH]', ""Piperidinium, 1,1'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)androstane-2,16-diyl)bis(1-methyl)-, dibromide"", 'PANCURONIUM BROMIDE [USP MONOGRAPH]', 'EU-0100887', 'D00492', 'P 1918', 'A809594', 'SR-01000000127', 'SR-01000076059', 'Q-101015', 'SR-01000000127-3', 'SR-01000076059-1', 'Q27107612', 'Pancuronium bromide, European Pharmacopoeia (EP) Reference Standard', 'Pancuronium bromide, United States Pharmacopeia (USP) Reference Standard', 'VECURONIUM BROMIDE IMPURITY, PANCURONIUM BROMIDE- [USP IMPURITY]', 'Pancuronium bromide for system suitability, European Pharmacopoeia (EP) Reference Standard', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-Acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromide', '[17-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide', ""1,1'-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-Diacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-2,16-diyl)bis(1-methylpiperidin-1-ium) bromi"", ""1,1'-([2beta,3alpha,5alpha,16beta,17beta]-3,17-Bis[acetyloxy]androstane-2,16-diyl)bis(1-methylpiperidinium) dibromide"", ""1,1'-(3.ALPHA.,17.BETA.-DIHYDROXY-5.ALPHA.-ANDROSTAN-2.BETA.,16.BETA.-YLENE)BIS(1-METHYLPIPERIDINIUM)DIBROMIDE DIACETATE"", ""1,1'-(3alpha,17beta-Dihydroxy-2beta,5alpha-androstan-2beta,16beta-ylene) bis[1-methylpiperidinium] diacetate dibromide"", '2.beta.,16.beta.-Dipiperidino-5.alpha.-androstane-3.alpha.,17.beta.-diol diacetate dimethobromide', ""PIPERIDINIUM, 1,1'-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)ANDROSTANE-2,16-DIYL)BIS(1-METHYL)-, DIBROMIDE"", 'pancuronium', 'Pancuronium (dibromide)', '15500-66-0']"	572.454211	6.110500000000007	missing	mcebio	pluskal_mce_1D2_H10_id
MKUXAQIIEYXACX-UHFFFAOYSA-N	MKUXAQIIEYXACX	Nc1nc(=O)c2c([nH]1)n(COCCO)cn2	Nc1nc(=O)c2c([nH]1)n(COCCO)cn2	59277-89-3	['59277-89-3', 'Acyclovir', 'Aciclovir', 'Acycloguanosine', 'Zovirax', 'Vipral', 'Virorax', 'Wellcome-248U', '9-[(2-Hydroxyethoxy)methyl]guanine', 'Aciclovirum', '2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one', 'Sitavig', 'Zovir', 'Acyclovir-side chain-2-3H', 'Gerpevir', '9-(2-Hydroxyethoxy)methylguanine', '9-HYROXYETHOXYMETHYLGUANINE', 'W-248-U', '9-((2-Hydroxyethoxy)methyl)guanine', 'Novirus', '141294-79-3', '2-Amino-1,9-dihydro-9-((2-hydroxyethoxy)methyl)-6H-purin-6-one', 'Aciclovir [INN]', 'MFCD00057880', 'NSC 645011', 'CHEBI:2453', '2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one', '2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one', 'Acyclovir (Aciclovir)', '2-Amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6H-purin-6-one', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-', 'ACYCLOVIR-SIDECHAIN-2-3H', 'Zovirax (TN)', '9-[(2-Hydroxyethoxy)-methyl]guanine', 'NSC-645011', 'NSC-758477', '2-Amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one', 'X4HES1O11F', 'MLS000069633', 'Activir', 'DTXSID1022556', '9-(2-Hydroxyethoxymethyl)guanine', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-hydroxyethoxy)methyl)-', 'NSC645011', 'AC2', 'Acyclovir [USAN]', '2-amino-9-((2-hydroxyethoxy)methyl)-3H-purin-6(9H)-one', 'NCGC00015061-02', 'Aciclovirum [Latin]', 'Aciclovier', 'Hascovir', 'SMR000058225', 'Genvir', 'Maynar', 'Zyclir', '2-amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-3H-purin-6-one', 'CAS-59277-89-3', '6H-Purin-6-one, 1,9-dihydro-2-amino-9-((2-hydroxyethoxy)methyl)-', '2-amino-9-(2-hydroxyethoxymethyl)purin-6-ol', 'Aciclovirum [INN-Latin]', 'DTXCID102556', 'Acicloftal', 'Cargosil', 'Viropump', 'AcycloFoam', '2-amino-9-[(2-hydroxyethoxy)methyl]-3,9-dihydro-6H-purin-6-one', 'Acic', 'BW-248U', '2-amino-9-{[(2-hydroxyethyl)oxy]methyl}-1,9-dihydro-6H-purin-6-one', 'Acyclo-V', 'Acyclovir Lauriad', 'DRG-0008', 'Acyclovir (USP)', 'BW 248U', 'CCRIS 1953', 'HSDB 6511', 'SR-01000075540', 'Acyclovir [USAN:USP]', 'EINECS 261-685-1', 'ACV & Pluronic F-68', 'UNII-X4HES1O11F', 'Acyclovir & Pluronic F-68', 'Cyclovir', 'Poviral', 'Sitavir', '2-amino-9-((2-hydroxyethoxy)methyl)-3,9-dihydro-6H-purin-6-one', 'Prestwick_6', '1pwy', 'BW-248-U', 'Sitavig (TN)', 'AVACLYR', 'Spectrum_001739', 'ACICLOVIR [JAN]', 'ACYCLOVIR [MI]', 'ACICLOVIR [IARC]', 'ACYCLOVIR [HSDB]', 'Opera_ID_1674', 'Prestwick0_000086', 'Prestwick1_000086', 'Prestwick2_000086', 'Prestwick3_000086', 'Spectrum2_001563', 'Spectrum3_001874', 'Spectrum4_000225', 'Spectrum5_001093', 'ACYCLOVIR [VANDF]', 'Lopac-A-4669', 'Aciclovir (JP17/INN)', 'ACICLOVIR [MART.]', 'CHEMBL184', 'A 4669', 'ACICLOVIR [WHO-DD]', 'ACICLOVIR [WHO-IP]', 'ACYCLOVIR [USP-RS]', 'SCHEMBL3175', 'Lopac0_000037', 'ACICLOVIRUM [WHO-IP]', 'BSPBio_000012', 'BSPBio_003348', 'KBioGR_000889', 'KBioSS_002219', 'BIDD:GT0646', 'DivK1c_000185', 'SPECTRUM1503603', 'SPBio_001466', 'SPBio_001951', '2-amino-9-[(2-hydroxyethoxy)methyl]hydropurin-6-one', 'BPBio1_000014', 'GTPL4829', 'SCHEMBL9828560', '9(2-hydroxyethoxymethyl)guanine', 'ACYCLOVIR [ORANGE BOOK]', 'ACICLOVIR [EP MONOGRAPH]', 'HMS500J07', 'KBio1_000185', 'KBio2_002219', 'KBio2_004787', 'KBio2_007355', 'KBio3_002850', 'ACYCLOVIR [USP MONOGRAPH]', 'NINDS_000185', 'HMS1568A14', 'HMS1922E08', 'HMS2090G09', 'HMS2095A14', 'HMS2234K21', 'HMS3259N10', 'HMS3260G15', 'HMS3269M15', 'HMS3372K02', 'HMS3413D21', 'HMS3655C14', 'HMS3677D21', 'HMS3712A14', 'Pharmakon1600-01503603', 'BCP11036', '9-(2-hydroxyethoxy methyl) guanine', 'Tox21_110075', 'Tox21_500037', 'BBL009642', 'BDBM50021776', 'BDBM50103518', 'CCG-39909', 'NSC758477', 'NSC780378', 's1807', 'STK796771', 'STL257059', 'STL301862', 'AKOS000656213', 'AKOS015995680', 'AKOS022135433', 'Tox21_110075_1', 'AC-8068', 'CS-1353', 'DB00787', 'KS-1027', 'LP00037', 'NC00717', 'NSC-780378', 'SDCCGSBI-0050026.P003', 'IDI1_000185', 'SMP1_000007', 'NCGC00015061-01', 'NCGC00015061-03', 'NCGC00015061-04', 'NCGC00015061-05', 'NCGC00015061-06', 'NCGC00015061-07', 'NCGC00015061-08', 'NCGC00015061-09', 'NCGC00015061-10', 'NCGC00015061-12', 'NCGC00015061-13', 'NCGC00015061-28', 'NCGC00015061-29', 'NCGC00022426-03', 'NCGC00093555-01', 'NCGC00093555-02', 'NCGC00093555-03', 'NCGC00093555-04', 'NCGC00167756-01', 'NCGC00167756-02', 'NCGC00260722-01', 'NCGC00381719-03', 'HY-17422', 'SY051130', 'Acycloguanosine, >=99% (HPLC), powder', 'Aciclovir 1.0 mg/ml in Dimethyl Sulfoxide', 'AM20100442', 'EU-0100037', 'FT-0621607', 'FT-0657847', 'SW196324-3', 'C06810', 'D00222', 'EN300-123010', 'A832236', 'A935190', 'Q147101', 'Q-200591', 'SR-01000075540-1', 'SR-01000075540-3', 'SR-01000075540-5', '2-amino-9-[(2-hydroxyethoxy)methyl]-9H-purin-6-ol', '2-azanyl-9-(2-hydroxyethyloxymethyl)-3H-purin-6-one', 'BRD-K32318651-001-17-9', 'Aciclovir, British Pharmacopoeia (BP) Reference Standard', 'F2173-0946', 'Z1546610471', 'Aciclovir, European Pharmacopoeia (EP) Reference Standard', 'VALACICLOVIR HYDROCHLORIDE IMPURITY B [EP IMPURITY]', '2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-purin-6-one', 'Acyclovir, United States Pharmacopeia (USP) Reference Standard', '2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-purin-6-one (ACV)', '2-Amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one #', 'VALACICLOVIR HYDROCHLORIDE HYDRATE IMPURITY B [EP IMPURITY]', 'ACV; Acycloguanosine; Acyclovir; NSC 645011; NSC-645011; NSC645011', 'Acyclovir, Pharmaceutical Secondary Standard; Certified Reference Material', 'Aciclovir for peak identification 1, European Pharmacopoeia (EP) Reference Standard', 'Aciclovir for peak identification 2, European Pharmacopoeia (EP) Reference Standard', 'Aciclovir for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Aciclovir; Acycloguanosine', '59277-89-3', 'Acyclovir', '59277-89-3']	225.086189	-1.24094	both	mcebio	pluskal_mce_1D2_H10_id
DDFOUSQFMYRUQK-RCDICMHDSA-N	DDFOUSQFMYRUQK	CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)ccc(F)c1	C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)ccc(F)c1	Isavuconazole	['Isavuconazole', '241479-67-4', 'isavuconazol', 'BAL 4815', 'BAL-4815', 'Isavuconazole [INN]', 'isavuconazolum', '1286730-05-9', 'CHEBI:85979', 'UNII-60UTO373KE', '60UTO373KE', 'RO 0094815', '4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile', '4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile', 'Isavuconazole (INN)', 'RO-0094815', '4-(2-((2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)thiazol-4-yl)benzonitrile', '4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile', 'Bal4815', '4-(2-((2R,3R)-3-(2,5-DIFLUOROPHENYL)-3-HYDROXY-4-(1H-1,2,4-TRIAZOL-1-YL)BUTAN-2-YL)-1,3-THIAZOL-4-YL)BENZONITRILE', '4-(2-((2R,3R)-Rel-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)thiazol-4-yl)benzonitrile', 'DTXSID2058251', 'ISAVUCONAZOLE [MI]', 'BAL-8557(pro-drug)', 'SCHEMBL939038', 'ISAVUCONAZOLE [WHO-DD]', 'CHEMBL409153', 'DTXCID6032069', 'ASP9766', 'J02AC05', 'DDFOUSQFMYRUQK-RCDICMHDSA-N', 'BCP07587', 'EX-A1785', 'BDBM50595118', 'MFCD06407745', 's3722', 'AKOS027250772', 'CCG-269093', 'CS-3492', 'DB11633', 'NCGC00390646-01', 'NCGC00390646-02', '4-[2-[(1R,2R)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile', 'AC-31076', 'AS-30128', 'HY-14273', 'BAL-4815;RO-0094815', 'Isavuconazole; BAL-4815; RO-0094815', 'NS00066825', 'D10750', 'EN300-7401534', 'A899541', 'J-015363', 'Q6079042', 'BAL-4815;BAL4815;BAL 4815;RO-0094815;RO0094815;RO 0094815', '(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-1-(1H-1,2,4-triazol-1-yl)-2-(2,5-difluorophenyl)-butan-2-ol', '2R,3R)-3-[4-(4-Cyanophenyl)thiazol-2-yl]-2-(2,5- difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', '4-{2-[(1R,2R)-2-(2,5-Difluoro-phenyl)-2-hydroxy-1-methyl -3-[1,2,4]triazol-1-yl-propyl]-thiazol-4-yl}-benzonitrile', '4-{2-[(1R,2R)-2-(2,5-Difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-thiazol-4-yl }-benzonitrile', 'Benzonitrile, 4-[2-[(1R,2R)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-', 'BAL-4815; RO-0094815', 'Isavuconazole', 'Isavuconazole', '241479-67-4']	437.112188	3.698830000000002	both	mcebio	pluskal_mce_1D2_H10_id
RXPRRQLKFXBCSJ-GIVPXCGWSA-N	RXPRRQLKFXBCSJ	CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)(C(=O)OC)C2	CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2	vincamine	['vincamine', '1617-90-9', 'Pervincamine', 'Devincan', 'Angiopac', 'Arteriovinca', 'Minorine', 'Vincamidol', 'Novicet', 'Equipur', 'Monorin', 'Oxygeron', 'Vincafor', 'Vincagil', 'Vincamin', '(+)-Vincamine', 'Methyl vincaminate', 'Anasclerol', 'Perval', 'Vincimax', 'Vincasaunier', 'Decincan', 'Devinkan', 'Tripervan', 'Vincadar', 'Vincafolina', 'Vincapront', 'Vinkametrin', 'Vraap', 'Cetal retard', 'Minorin', 'Pervone', 'Vincachron', 'Vincapan', 'Vinodrel retard', 'Ocu-vinc', 'Vinca-Ecobi', 'Vinca-Minor', 'Alkaloid obtained from Vinca minor', 'Anasclerol (base)', '14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acid methyl ester', '996XVD0JHT', 'CHEBI:9985', 'DTXSID9040134', 'Vincamine (INN)', 'MFCD00078054', 'Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3alpha,14beta,16alpha)-', 'VINCAMINE [INN]', 'Vincamina [DCIT]', 'DTXCID7020134', 'Vincaminum', 'Vincamina', 'Vincaminum [INN-Latin]', 'NSC-91998', 'methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate', 'Vincamine [INN:BAN:DCF]', 'HSDB 7150', 'EINECS 216-576-3', 'NSC 91998', 'UNII-996XVD0JHT', 'Oxybral', 'NCGC00094824-01', 'Prestwick_495', 'CAS-1617-90-9', 'Cetal retard (TN)', 'Vincamine, 98%', 'VINCAMINE [MI]', 'VINCAMINE [HSDB]', 'Prestwick0_000271', 'Prestwick1_000271', 'Prestwick2_000271', 'Prestwick3_000271', 'VINCAMINE [MART.]', 'VINCAMINE [WHO-DD]', 'Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3alpha,14beta,16.)', 'BSPBio_000142', 'GTPL349', 'MLS002154249', 'SCHEMBL147179', 'SPBio_002361', 'BPBio1_000158', 'CHEMBL1165342', 'VINCAMINE [EP MONOGRAPH]', 'BCBcMAP01_000080', 'HMS1568H04', 'HMS2095H04', 'HMS2268C20', 'HMS3712H04', 'AMY39091', 'BCP05837', 'HY-B1021', 'Methyl (41S,12S,13aS)-13a-ethyl-12-hydroxy-2,3,41,5,6,12,13,13a-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', 'Tox21_111342', 'Tox21_301968', 's3891', 'AKOS015896471', 'Tox21_111342_1', 'CCG-208544', 'CS-4536', 'DB13374', 'KS-5179', 'SMP1_000314', 'Vincamine, analytical reference material', 'NCGC00184983-01', 'NCGC00184983-03', 'NCGC00255542-01', 'AC-22625', 'SMR000112509', 'NS00006858', 'C09251', 'D08677', 'A851579', 'Q416225', 'Q-100193', 'BRD-K40902647-001-03-7', 'Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methylester, (3a,14b,16a)-', 'methyl (3alpha,14beta,16alpha)-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylate', '(3.ALPHA.,14.BETA.,16.ALPHA.)-14,15-DIHYDRO-14-HYDROXYEBURNAMENINE-14-CARBOXYLIC ACID METHYL ESTER', '(3alpha,14beta,16alpha)-14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acidmethyl ester', 'Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-,methyl ester, (3alpha,14beta,16alpha)-', 'methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0?,?.0?,??.0??,??]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate', 'methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate', 'methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate', 'methyl(15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate', 'Methyl(41S,12S,13aS)-13a-ethyl-12-hydroxy-2,3,41,5,6,12,13,13a-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', '(3?,14?,16?)-14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acid methyl ester', 'Vincamine (FP)', 'vincamine', 'Vincamine', '1617-90-9']	354.194343	2.4146600000000005	positive	mcebio	pluskal_mce_1D2_H10_id
LUOAEJWSKPQLJD-UHFFFAOYSA-N	LUOAEJWSKPQLJD	COc1cc(CO)cc(OC)c1O	COc1cc(CO)cc(OC)c1O	530-56-3	['530-56-3', '4-HYDROXY-3,5-DIMETHOXYBENZYL ALCOHOL', 'Syringyl alcohol', 'syringic alcohol', '4-(Hydroxymethyl)-2,6-dimethoxyphenol', '3,5-Dimethoxy-4-hydroxybenzyl alcohol', 'Benzenemethanol, 4-hydroxy-3,5-dimethoxy-', '2,6-dimethoxy-4-(hydroxymethyl)phenol', 'K7G66I59XC', '4-(hydroxymethyl)-2,6-dimethoxy-phenol', 'UNII-K7G66I59XC', 'EINECS 208-485-2', 'SBB058585', 'bmse010007', 'SCHEMBL1067240', 'CHEBI:86948', 'DTXSID00201050', 'HY-N6654', 'MFCD00016871', 's4942', '3,5-dimethoxy-4-hydroxy-benzylalcohol', 'AKOS009159361', 'CCG-266464', 'AS-81451', '4-(Hydroxymethyl)-2,6-dimethoxyphenol #', 'DB-052244', 'CS-0083210', 'NS00022304', '4-HYDROXY-3,5-DIMETHOXYBENZENEMETHANOL', 'G12063', 'EN300-1837509', 'A829373', 'Q2376479', '(Z)-2-Methoxy-5-(2-(7-methoxybenzo[d][1,3]dioxol-5-yl)vinyl)aniline', 'InChI=1/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H', '3,5-DIMETHOXY-4-HYDROXYBENZYLALCOHOL', 'FT-0618632', '530-56-3', 'Syringyl Alcohol', '530-56-3']	184.073559	-0.54024	missing	mcebio	pluskal_mce_1D2_H10_id
HFNKQEVNSGCOJV-OAHLLOKOSA-N	HFNKQEVNSGCOJV	N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	Ruxolitinib	['Ruxolitinib', '941678-49-5', 'INCB018424', 'Ruxolitinib (INCB018424)', '(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile', 'INCB 018424', 'R-Ruxolitinib', 'INCB-018424', 'INC424', 'UNII-82S8X8XX8H', '82S8X8XX8H', 'CHEBI:66919', '(R)-ruxolitinib', 'INCB18424', 'INC 424', 'INC-424', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile', 'INCB-18424', 'HSDB 8259', 'DTXSID10240930', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(betaR)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile', '(3R)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile', '(3R)-3-CYCLOPENTYL-3-(4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PYRAZOL-1-YL)PROPANENITRILE', '1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-,(betaR)-', 'Ruxolitinib [INN]', 'Ruxolitinib [USAN:INN]', 'ruxolitinibum', 'INCB 18424', '(3R)-3-cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile', 'RXT', 'RUXOLITINIB [MI]', 'Ruxolitinib (USAN/INN)', 'INCB18424,Ruxolitinib', '1092939-15-5', 'RUXOLITINIB [USAN]', 'RUXOLITINIB [VANDF]', 'RUXOLITINIB [WHO-DD]', 'SCHEMBL171319', '(R)-Ruxolitinib (>90%)', 'GTPL5688', 'CHEMBL1789941', 'SCHEMBL16546708', 'DTXCID40163421', 'L01XE18', 'HFNKQEVNSGCOJV-OAHLLOKOSA-N', 'Oral JAK Inhibitor INCB18424', 'AMY24152', 'EX-A1670', 'BDBM50355501', 'MFCD12031592', 'NSC763371', 'NSC800874', 's1378', 'AKOS016842401', 'BCP9000784', 'CCG-264889', 'CS-0864', 'DB08877', 'NSC-763371', 'NSC-800874', 'NCGC00244253-01', 'NCGC00244253-02', 'NCGC00244253-11', 'NCGC00244253-12', 'AC-24280', 'AS-18619', 'HY-50856', 'A23578', 'D09959', 'AB01565782_02', 'EN300-18772174', 'Q7383611', 'BRD-K53972329-001-02-1', 'BRD-K53972329-001-03-9', '(3R)-3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H -pyrazol-1-yl)-3-cyclopentylpropanenitrile', '3-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(beta-R)-1H-pyrazole-1-propanenitrile', '3R)-3-cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)pyrazol-1-yl)propanenitrile', 'A-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(AR)-1H-pyrazole-1-propanenitrile', '(?R)-?-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile; (3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile; (?R)-?-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile; INC 424; INCB 018424; Ruxolitinib', '(3R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile;Ruxolitinib', '1H-PYRAZOLE-1-PROPANENITRILE, .BETA.-CYCLOPENTYL-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (.BETA.R)-', '1H-PYRAZOLE-1-PROPANENITRILE, beta-CYCLOPENTYL-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (betaR)-', 'INCB018424 - Ruxolitinib', 'ACT06813', 'A14955', 'Ruxolitinib', 'Ruxolitinib', '941678-49-5']	306.159295	2.65794	positive	mcebio	pluskal_mce_1D2_H10_id
OHMJKMNGYYWCHB-UHFFFAOYSA-N	OHMJKMNGYYWCHB	COc1c(N=Nc2c(O)c3c(cc2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3N)ccc(-c2cc(OC)c(N=Nc3c(O)c4c(cc3)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4N)cc2)c1	COc1c(N=Nc2c(O)c3c(cc2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3N)ccc(-c2cc(OC)c(N=Nc3c(O)c4c(cc3)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4N)cc2)c1	Direct Blue 1	"['Direct Blue 1', 'Direct Blue 1 acid', 'R1UJK1UY9R', '3841-14-3', 'Chicago Sky Blue 6B', 'CHEMBL311909', 'C.I. Direct Blue 1, free acid', 'Pontamine sky blue', 'Airedale Blue FFD', 'Chicago Sky Blue 60', 'NSC9617', ""1,3-Naphthalenedisulfonic acid, 6,6'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(2,1-diazenediyl))bis(4-amino-5-hydroxy-"", 'NSC51538', 'NSC631567', 'C.I. 24410', '4-amino-6-[4-[4-[(8-amino-1-hydroxy-5,7-disulfo-2-naphthyl)azo]-3-methoxy-phenyl]-2-methoxy-phenyl]azo-5-hydroxy-naphthalene-1,3-disulfonic acid', 'Prestwick0_000425', 'Prestwick1_000425', 'Prestwick2_000425', 'Prestwick3_000425', 'UNII-R1UJK1UY9R', 'BSPBio_000410', 'SPBio_002349', 'BPBio1_000452', 'CHEMBL1368261', 'DTXSID3063207', 'SCHEMBL14413257', 'OHMJKMNGYYWCHB-UHFFFAOYSA-N', 'EINECS 223-333-5', 'BDBM50113317', 'ND-8731', 'ND-8792', 'NCI60_042146', 'ND-10083', 'NS00044895', 'BRD-K56483981-342-01-5', 'BRD-K56483981-342-04-9', 'Q27287678', '3-Amino-5-[(4-{4-[(8-amino-1-hydroxy-5,7-disulfo(2-naphthyl))diazenyl]-3-methoxyphenyl}-2-methoxyphenyl)diazenyl]-4-hydroxynaphthalen-1,2,5,8a-tetrasulfonic acid', '4-Amino-6-[(4-{4-[(8-amino-1-hydroxy-5,7-disulfo(2-naphthyl))diazenyl]-3-methoxyphenyl}-2-methoxyphenyl)diazenyl]-5-hydroxynaphthalen-1,3-disulfonic acid', '4-amino-6-[(Z)-[4-[4-[(Z)-(8-amino-1-hydroxy-5,7-disulfo-2-naphthyl)azo]-3-methoxy-phenyl]-2-methoxy-phenyl]azo]-5-hydroxy-naphthalene-1,3-disulfonic acid', ""6,6'-((3,3'-Dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(4-amino-5-hydroxynaphthalene-1,3-disulphonic) acid"", 'Bis[4-Amino-5-hydroxy-6-(2-methoxy-phenylazo)-naphthalene-1,3-disulfonic acid](Chicago Sky Blue)', '2610-05-1', 'Direct Blue 1', 'Direct Blue 1', '2610-05-1']"	904.044463	0.2682000000000025	missing	mcebio	pluskal_mce_1D2_H10_id
AMKVXSZCKVJAGH-UHFFFAOYSA-N	AMKVXSZCKVJAGH	CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1	CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1	naratriptan	['naratriptan', '121679-13-8', 'N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide', 'naratriptanum', '1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)-', 'N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide', 'UNII-QX3KXL1ZA2', 'QX3KXL1ZA2', 'Naratriptan (INN)', 'CHEBI:7478', 'CHEMBL1278', 'N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide', 'DTXSID7023354', 'N-Methyl-2-(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)ethanesulfonamide', 'Colatan', 'NARATRIPTAN [INN]', 'N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide', 'Naramig (TN)', 'NCGC00181786-01', 'Naratriptan [INN:BAN]', 'N-methyl-2-(3-(1-methyl-4-piperidyl)-1H-indol-5-yl)-ethanesulfonamide', 'NARATRIPTAN [MI]', 'GTPL45', 'NARATRIPTAN [VANDF]', 'SCHEMBL68753', 'NARATRIPTAN [WHO-DD]', 'BIDD:GT0312', 'DTXCID003354', 'N02CC02', 'NARATRIPTAN [ORANGE BOOK]', 'HY-B0197', 'BDBM50073682', 'N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]ethanesulfonamide', 'N-methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulfonamide', 'AKOS015895854', 'AC-5013', 'BCP9000978', 'DB00952', 'NCGC00181786-03', 'NCGC00181786-04', 'NCGC00181786-08', 'TS-09866', 'FT-0656760', 'NS00006374', 'A25336', 'C07792', 'D08255', 'AB01565792_02', 'EN300-18567334', 'L000432', 'Q421315', 'N-Methyl-3-(1-methyl-4 -piperidinyl)-1H-indole-5-ethansulphonamide', 'N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulphonamide', '2-[3-(1-Methyl-piperidin-4-yl)-1H-indol-5-yl]-ethanesulfonic acid methylamide', 'InChI=1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H', '143388-64-1', 'Naratriptan (hydrochloride)', 'NARATRIPTAN HYDROCHLORIDE', 'Naratriptan HCl', 'Amerge', 'Naramig', 'GR-85548A', 'GR 85548A', 'GR-85548A hydrochloride', 'N-Methyl-3-(1-methyl-4-piperidyl)indole-5-ethanesulfonamide monohydrochloride', 'DTXSID6049064', '10X8X4P12Z', '1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)-, monohydrochloride', 'N-methyl-2-(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)ethanesulfonamide hydrochloride', 'N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide;hydrochloride', 'DTXCID1028990', 'CHEBI:7479', 'N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide hydrochloride', 'CAS-143388-64-1', 'Naratriptan hydrochloride [USAN]', 'UNII-10X8X4P12Z', 'Amerge hydrochloride', 'Amerge (TN)', 'MFCD08141821', 'Naratriptan hydrochloride [USAN:USP]', 'N-Methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]ethanesulfonamide Hydrochloride', 'SCHEMBL41527', 'MLS006010726', 'CHEMBL1200601', 'HY-B0197A', 'AMY41021', 'BCP04270', 'Tox21_113617', 'Tox21_500466', 'GG-548', 'Naratriptan hydrochloride (JAN/USP)', 'RB3224', 's1488', 'NARATRIPTAN HYDROCHLORIDE [MI]', 'AKOS005145806', 'Tox21_113617_1', 'AC-5014', 'CCG-221770', 'NARATRIPTAN HYDROCHLORIDE [JAN]', 'NARATRIPTAN HYDROCHLORIDE [MART.]', 'NARATRIPTAN HYDROCHLORIDE [VANDF]', 'NCGC00181786-02', 'NCGC00261151-01', 'AS-58417', 'NARATRIPTAN HYDROCHLORIDE [USP-RS]', 'NARATRIPTAN HYDROCHLORIDE [WHO-DD]', 'SMR002529694', 'Naratriptan hydrochloride, >=98% (HPLC)', 'FT-0672649', 'N1153', 'SW219416-1', 'D00674', 'NARATRIPTAN HYDROCHLORIDE [ORANGE BOOK]', 'NARATRIPTAN HYDROCHLORIDE [USP MONOGRAPH]', 'A808063', 'J-007804', 'Q-201448', 'Q27107505', 'N-methyl-2-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]ethanesulfonamide hydrochloride', 'N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide hydrochloride', 'n-methyl-3-(1-methyl-4-piperidinyl)-1h-indole-5-ethanesulphonamide hydrochloride', 'N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulphonamide, hydrochloride', 'Naratriptan hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2-[3-(1-methyl-piperidin-4-yl)-1H-indol-5-yl]-ethanesulfonic acid methylamide Hydrochloride', 'naratriptan', 'Naratriptan (hydrochloride)', '143388-64-1']	335.166748	1.5309599999999997	positive	mcebio	pluskal_mce_1D2_H10_id
NWIUTZDMDHAVTP-KRWDZBQOSA-N	NWIUTZDMDHAVTP	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1	Levobetaxolol	['Levobetaxolol', '93221-48-8', '(S)-Betaxolol', '(-)-Betaxolol', '(S)-(-)-Betaxolol', 'Levobetaxolol [INN]', 'Betaxolol, (s)-', '(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol', '75O9XHA4TU', 'CHEBI:59254', '(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol', '(S)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', '(S)-1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol', '(S)-Betaxolol hydrochloride;AL-1577A', 'UNII-75O9XHA4TU', 'levobetaxololum', 'SCHEMBL23532', 'LEVOBETAXOLOL [WHO-DD]', 'GTPL8035', 'CHEMBL1201274', 'BDBM25752', 'DTXSID30239341', 'STK636241', 'AKOS005568173', 'DB09351', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-, (2S)-', 'NCGC00386278-01', 'AC-30590', 'HY-121166', 'NS00098733', 'AB01566926_01', 'EN300-18563034', 'Q6535758', '(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol', '[(2S)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl](propan-2-yl)amine', '116209-55-3', 'Levobetaxolol (hydrochloride)', 'Levobetaxolol HCl', 'LEVOBETAXOLOL HYDROCHLORIDE', 'Betaxon', 'Levobetaxolol hydrochloride [USAN]', 'AL1577A', 'AL-1577A', '(S)-betaxolol hydrochloride', '8MR4W4O06J', '(-)-(S)-1-(p-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)-2-propanol hydrochloride', '(S)-1-(4-(2-(CYCLOPROPYLMETHOXY)ETHYL)PHENOXY)-3-(ISOPROPYLAMINO)PROPAN-2-OL HYDROCHLORIDE', '2-Propanol, 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-, hydrochloride (1:1), (2S)-', '116209-55-3 (HCl); 93221-48-8 (free base)', 'Levobetaxolol hydrochloride (USAN)', 'CHEBI:59256', '(S)-Betataxolol hydrochloride', 'AL 1577A', 'UNII-8MR4W4O06J', 'Betaxon (TN)', 'SCHEMBL42795', 'CHEMBL1200837', 'HY-B0381B', 'DTXSID20151321', '(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride', 'BCP12964', 's4085', 'AKOS030485957', 'CCG-267959', 'CS-5154', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-, hydrochloride, (2S)-', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-, hydrochloride, (S)-', 'AS-74909', 'LEVOBETAXOLOL HYDROCHLORIDE [MART.]', 'LEVOBETAXOLOL HYDROCHLORIDE [WHO-DD]', 'SW219529-1', 'C71529', 'D04710', 'LEVOBETAXOLOL HYDROCHLORIDE [ORANGE BOOK]', '116209-55-3, 93221-48-8(free base)', 'Q27126573', '(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol hydrochloride', '2-PROPANOL, 1-(4-(2-(CYCLOPROPYLMETHOXY)ETHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-, (2S)-, HYDROCHLORIDE', '(S)-Betaxolol hydrochloride; AL-1577A', 'Levobetaxolol', 'Levobetaxolol (hydrochloride)', '116209-55-3']	307.214744	1.8762799999999995	positive	mcebio	pluskal_mce_1D2_H11_id
RHWKPHLQXYSBKR-BMIGLBTASA-N	RHWKPHLQXYSBKR	CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	Dolutegravir	"['Dolutegravir', '1051375-16-6', 'GSK1349572', 'S/GSK1349572', 'Tivicay', 'GSK-1349572', 'GSK 1349572', 'Dolutegravir (GSK1349572)', 'S-349572', ""(4r,12as)-N-(2,4-Difluorobenzyl)-7-Hydroxy-4-Methyl-6,8-Dioxo-3,4,6,8,12,12a-Hexahydro-2h-Pyrido[1',2':4,5]pyrazino[2,1-B][1,3]oxazine-9-Carboxamide"", 'CHEBI:76010', 'UNII-DKO1W9H7M1', 'DKO1W9H7M1', 'Dolutegravir  DTG', 'S-GSK1349572', 'Dolutegravir [USAN]', 'HSDB 8152', ""(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide"", '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide', 'Dolutegravir (USAN)', '1051375-16-6 (free)', 'Tivicay (TN)', ""2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)-"", '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide', ""(4R,12aS)-N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide"", 'Dolutegravir [USAN:INN]', 'dolutegravirum', 'Soltegravir', ""(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide"", '3s3m', '3s3n', '3s3o', '(4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[[?]:[?]]pyrazino[[?]][1,3]oxazine-9-carboxamide', 'DOLUTEGRAVIR [MI]', 'DOLUTEGRAVIR [INN]', 'DOLUTEGRAVIR [VANDF]', 'SCHEMBL82071', 'MLS006011137', 'DOLUTEGRAVIR [WHO-DD]', 'GTPL7365', 'CHEMBL1229211', 'DTXSID90909356', 'J05AX12', 'RHWKPHLQXYSBKR-BMIGLBTASA-N', '(4R,12aS)-N-', 'EX-A1695', 'BDBM50062551', 'MFCD20488027', 's2667', 'AKOS025396657', 'S/GSK-1349572', 'BCP9000620', 'CCG-268876', 'CS-0454', 'DB08930', 'Dolutegravir (0.1 mg/mL in Methanol)', 'NCGC00346629-01', 'NCGC00346629-02', 'NCGC00346629-11', 'AC-28371', 'AS-75277', 'HY-13238', 'SMR004702915', 'NS00099377', 'S/GSK1349572,GSK1349572', 'D10066', 'EN300-7409916', 'A854801', 'Q937224', 'J-501471', 'Z2235801952', '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0(3),?]tetradeca-10,13-diene-13-carboxamide', '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0,3,8]tetradeca-10,13-diene-13-carboxamide', ""(4R,12.ALPHA.S)-N-((2,4-DIFLUOROPHENYL)METHYL)-7-HYDROXY-4-METHYL-6,8-DIOXO-3,4,6,8,12,12.ALPHA.-HEXAHYDRO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-.BETA.)(1,3)OXAZINE-9-CARBOXAMIDE"", ""(4R,12alphaS)-N-((2,4-DIFLUOROPHENYL)METHYL)-7-HYDROXY-4-METHYL-6,8-DIOXO-3,4,6,8,12,12alpha-HEXAHYDRO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-beta)(1,3)OXAZINE-9-CARBOXAMIDE"", '(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-a]pyrido[1,2-d]pyrazine-9-carboxamide', '(4R,12aS)-N-(2,4-Difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamide', ""(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1 ,3]oxazine-9-carboxamide"", '(4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazine-9-carboxamide', '(4R,9aS)-5-hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diaza-anthracene-7-carboxylic acid-2,4 difluorobenzylamide', '(4R,9aS)-5-Hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diazaanthracene-7-carboxylic acid 2,4-difluorobenzylamide', ""2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)"", '(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1,2:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide', '1051375-19-9', 'Dolutegravir (sodium)', 'DOLUTEGRAVIR SODIUM', 'GSK 1349572A', 'GSK1349572 sodiuM salt', 'Dovato', 'CHEBI:76007', 'GSK1349572 sodium', 'UNII-1Q1V9V5WYQ', 'GSK1349572A', 'Dolutegravir sodium [USAN]', 'GSK-1349572A', '1Q1V9V5WYQ', 'sodium;(3S,7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate', ""Sodium (4R,12aS)-9-((2,4-difluorobenzyl)carbamoyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazin-7-olate"", ""sodium (4R,12aS)-9-[(2,4-difluorobenzyl)carbamoyl]-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazin-7-olate"", 'TIVICAY PD', 'Dolutegravir sodium salt', 'Dolutegravir Sodium ( API)', 'CHEMBL1213165', 'SCHEMBL19859120', 'Dolutegravir sodium (JAN/USAN)', 'DOLUTEGRAVIR SODIUM [JAN]', 'BCP11890', 'EX-A1694', ""Sodium (4R,12aS)-9-((2,4-difluorobenzyl)carbamoyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazin-7-olate;Sodium (4R,12aS)-9-((2,4-difluorobenzyl)carbamoyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazin-7-olate"", 'BDBM50483553', 'DOLUTEGRAVIR SODIUM [WHO-DD]', 'HY-13238A', 'MFCD28405599', 's4642', 'DOLUTEGRAVIR SODIUM SALT [MI]', 'AKOS025396662', 'CS-3496', 'DOLUTEGRAVIR SODIUM [ORANGE BOOK]', 'AS-57143', 'JULUCA COMPONENT DOLUTEGRAVIR SODIUM', 'TRIUMEQ COMPONENT DOLUTEGRAVIR SODIUM', 'DOLUTEGRAVIR SODIUM COMPONENT OF JULUCA', 'D10113', 'DOLUTEGRAVIR SODIUM COMPONENT OF TRIUMEQ', 'A921951', 'Q27145679', ""2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-B)(1,3)OXAZINE-9-CARBOXAMIDE, N-((2,4-DIFLUOROPHENYL)METHYL)-3,4,6,8,12,12A-HEXAHYDRO-7-HYDROXY-4-METHYL-6,8-DIOXO-, SODIUM SALT (1:1), (4R,12AS)-"", 'GSK1349572sodiuMsalt;DOLUTEGRAVIRSODIUM;GSK1349572A;Dolutegravir sodiuM salt;Dolutegravir SodiuM ( API)', ""SODIUM (4R,12AS)-9-(((2,4-DIFLUOROPHENYL)METHYL)CARBAMOYL)-4-METHYL-6,8-DIOXO-3,4,6,8,12,12A-HEXAHYDRO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-B)(1,3)OXAZIN-7-OLATE"", 'sodium;(4R,12aS)-9-[(2,4-difluorophenyl)methylcarbamoyl]-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazin-7-olate', 'S/GSK1349572 (sodium)', 'Dolutegravir', 'Dolutegravir (sodium)', '1051375-19-9']"	419.129277	1.62615	both	mcebio	pluskal_mce_1D2_H11_id
JOHZPMXAZQZXHR-UHFFFAOYSA-N	JOHZPMXAZQZXHR	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21	pipemidic acid	['pipemidic acid', '51940-44-4', 'Deblaston', 'Pipedac', 'Pipemid', 'Pipram', 'Acido pipemidico', 'Dolcol', 'Acide pipemidique', 'Acidum pipemidicum', 'pipeacid', 'uropimid', 'Nuril', 'Pipemidate', 'Filtrax', 'Pipurin', 'Tractur', 'Urosten', 'Uroval', 'Pi-coli', '8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidine-6-carboxylic acid', 'Memento 400', 'PIPEMIDIC ACID ANHYDROUS', 'Pipemidic acid hydrate', 'NSC-758160', 'LT12J5HVR8', '5,8-Dihydro-8-ethyl-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidine-6-carboxylic acid', 'MLS000028608', 'Pyrido(2,3-d)pyrimidine-6-carboxylic acid, 8-ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)-', 'DTXSID3023479', 'CHEBI:75250', 'Palin', '8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid', 'NCGC00016866-01', 'Pipemidic acid (INN)', 'SMR000058711', 'Uromidin', 'CAS-51940-44-4', '8-ethyl-5-oxo-2-piperazin-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylic acid', 'PIPEMIDIC ACID [INN]', 'DTXCID803479', 'Pipemidicacid', 'Acido pipemidico [Spanish]', '1489 RB', 'RB 1489', 'Acide pipemidique [INN-French]', 'Acido pipemidico [INN-Spanish]', 'Acidum pipemidicum [INN-Latin]', 'SR-01000000245', 'EINECS 257-530-2', 'UNII-LT12J5HVR8', 'BRN 0626575', 'Pipemidic', 'pipemidic-acid', 'CCRIS 8517', 'Pipemidic acid [INN:BAN:DCF]', 'Nuril (TN)', 'Pipemidic Acid,(S)', 'Spectrum_001387', '8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido[2,3-d]pyrimidine-6-carboxylicacidtrihydrate', 'Opera_ID_1142', 'Prestwick0_000897', 'Prestwick1_000897', 'Prestwick2_000897', 'Prestwick3_000897', 'Spectrum2_001185', 'Spectrum3_001487', 'Spectrum4_000155', 'Spectrum5_001214', 'Acide ethyl-8 oxo-5 piperazinyl-2 dihydro-5,8 pyrido(2,3-d)pyrimidine-6 carboxylique [French]', 'PIPEMIDIC ACID [MI]', 'BSPBio_000714', 'BSPBio_003073', 'KBioGR_000630', 'KBioSS_001867', 'PIPEMIDIC ACID [JAN]', 'BIDD:GT0126', 'CHEMBL30116', 'DivK1c_000651', 'SCHEMBL135557', 'SPECTRUM1502024', 'SPBio_001229', 'SPBio_002923', 'BPBio1_000786', 'PIPEMIDIC ACID [MART.]', 'PIPEMIDIC ACID [WHO-DD]', 'GTPL12774', 'HMS502A13', 'KBio1_000651', 'KBio2_001867', 'KBio2_004435', 'KBio2_007003', 'KBio3_002573', 'JOHZPMXAZQZXHR-UHFFFAOYSA-N', 'NINDS_000651', 'HMS1570D16', 'HMS1921F04', 'HMS2097D16', 'HMS3714D16', 'Pharmakon1600-01502024', 'BCP13633', 'HY-B1210', 'Tox21_110655', 'MFCD00057291', 'NSC758160', 's5051', 'AKOS005599752', 'Tox21_110655_1', 'CCG-220897', 'CS-4838', 'DB13823', 'NSC 758160', '8-ethyl-5-oxo-2-(piperazin-1-yl)-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid', '8-ethyl-5-oxo-2-piperazinyl-8-hydropyridino[2,3-d]pyrimidine-6-carboxylic acid', 'Acide ethyl-8 oxo-5 piperazinyl-2 dihydro-5,8 pyrido(2,3-d)pyrimidine-6 carboxylique', 'IDI1_000651', 'Pyrido(2,3-d)pyrimidine-6-carboxylic acid, 5,8-dihydro-8-ethyl-5-oxo-2-(1-piperazinyl)-', 'SMP1_000242', 'NCGC00016866-02', 'NCGC00016866-03', 'NCGC00016866-04', 'NCGC00016866-05', 'NCGC00016866-06', 'NCGC00016866-07', 'NCGC00016866-08', 'NCGC00016866-11', 'NCGC00023999-03', 'NCGC00023999-04', 'NCGC00178314-01', 'NCGC00178314-02', 'AS-47690', 'SBI-0051703.P002', 'AB00490004', 'NS00000503', 'D08379', 'F15437', 'P-6835', 'AB00052258_14', 'A828860', 'Q754986', 'SR-01000000245-2', 'SR-01000000245-3', 'SR-01000000245-4', 'BRD-K08999871-001-05-5', 'BRD-K08999871-001-13-9', 'Pipemidic acid, Antibiotic for Culture Media Use Only', 'Deblaston; Pipram; Uromidin; RB 1489; RB-1489; RB1489', '8-ethyl-5-oxo-2-piperazin-1-ylpyrido[6,5-d]pyrimidine-6-carboxylic acid', '-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid', '2-(1-piperazinyl)-5,8-dihydro-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid', '2-(1-piperazinyl)-8-ethyl-5,8-dihydro-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid', '5,8-Dihydro-8-ethyl-2-(1-piperazinyl)-5-oxopyrido-[2,3-d]pyrimidine-6-carboxylic acid', '5,8-dihydro-8-ethyl-2-(1-piperazinyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid', '7-(1-Piperazinyl)-1-ethyl-4-oxo-1,4-dihydro-6,8-diazaquinoline-3-carboxylic acid', '8-ethyl-5-oxo-2-piperazin-1-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid', '8-ETHYL-5-OXO-2-PIPERAZINO-5,8-DIHYDROPYRIDO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID', '8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid; Pipemidic acid', 'STK686262', '8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid', 'pipemidic acid', 'Pipemidic acid', '51940-44-4']	303.133139	-0.0446499999999998	positive	mcebio	pluskal_mce_1D2_H11_id
VRYMTAVOXVTQEF-UHFFFAOYSA-N	VRYMTAVOXVTQEF	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	Moxisylyte	['Moxisylyte', 'Thymoxamine', '54-32-0', 'Acetoxythymoxamine', 'Carlytene', 'Moxilite', 'Moxisylyt', 'Arlytene', 'Opilon', 'Sympal', 'Vasoklin', 'Moxisylyte HCl', '(2-(4-Acetoxy-2-isopropyl-5-methylphenoxy)ethyl)dimethylamine', '4-(2-(Dimethylamino)ethoxy)-5-isopropyl-2-methylphenyl acetate', 'PW8QYA7KI0', 'Timoxamina', 'Moxisylyte (INN)', 'Thymoxamine hcl', 'MOXISYLYTE [INN]', '6-Acetoxythymol 2-(dimethylamino)ethyl ether', 'Arlytene; Moxilite; Moxisylite; Moxisylyt; Moxisylyte', 'Moxisilita', 'Moxisylytum', '[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate', 'Moxisylytum [INN-Latin]', 'Moxisilita [INN-Spanish]', 'NCGC00015678-02', 'CAS-964-52-3', 'EINECS 200-204-1', 'UNII-PW8QYA7KI0', 'Moxisylyte [INN:BAN:DCF]', 'Carlytene (TN)', 'Phenol, 4-(2-(dimethylamino)ethoxy)-2-methyl-5-(1-methylethyl)-, acetate (ester)', 'Carvacrol, 5-(2-(dimethylamino)ethoxy)-, acetate (ester)', 'MOXISYLYTE [MI]', 'Prestwick0_000042', 'Prestwick1_000042', 'Prestwick2_000042', 'Prestwick3_000042', 'Lopac-M-5154', '4-(2-(Dimethylamino)ethoxy)-2-methyl-5-(1-methylethyl)phenol acetate (ester)', 'MOXISYLYTE [WHO-DD]', 'Lopac0_000767', '4-Dimethylaminoethoxycarvacrol', 'BSPBio_000163', 'SCHEMBL456546', 'SPBio_002084', 'BPBio1_000181', 'CHEMBL159226', 'DTXSID4023339', 'CHEBI:94754', 'GTPL12306', 'Pharmakon1600-01506079', 'BDBM50452139', 'NSC759308', '((6-Acetoxythymoxy)ethyl)dimethylamine', 'CCG-204852', 'DB09205', 'NSC-759308', 'SDCCGSBI-0050745.P003', 'NCGC00015678-01', 'NCGC00015678-03', 'NCGC00015678-04', 'NCGC00015678-05', 'NCGC00015678-06', 'NCGC00015678-07', 'NCGC00015678-08', 'NCGC00015678-13', 'NCGC00024362-03', 'SBI-0050745.P002', 'NS00009367', '5-(2-(Dimethylamino)ethoxy)carvacrol acetate', 'D08239', 'EN300-18567368', 'Q646045', 'SR-01000000205-7', 'BRD-K81144366-003-03-1', 'CARVACROL, 5-(2-(DIMETHYLAMINO)ETHOXY)-, ACETATE', '[2-(4-Acetoxy-2-isopropyl-5-methylprhenoxy)ethyl]dimethylamine', '4-(2-Dimethylaminoethoxy)-2-methyl-5-isopropylphenyl acetate', '4-(2-Dimethylaminoethoxy)-5-isopropyl-2-methylphenyl acetate', '4-[2-(Dimethylamino)ethoxy]-2-methyl-5-(methylethyl)phenyl acetate', '4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetate', '4-{[2-(dimethylamino)ethyl]oxy}-2-methyl-5-(1-methylethyl)phenyl acetate', 'Phenol, 4-[2-(dimethylamino)ethoxy]-2-methyl-5-(1-methylethyl)-, acetate', 'acetic acid [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] ester', '964-52-3', 'Moxisylyte (hydrochloride)', 'moxisylyte hydrochloride', 'Thymoxamine hydrochloride', 'Moxisylyte hydrochoride', 'Arlitene', '4-(2-(Dimethylamino)ethoxy)-5-isopropyl-2-methylphenyl acetate hydrochloride', 'MLS000069692', 'Moxisylyte hydrochloride [JAN]', 'NSC-170448', 'SMR000058476', 'WV 365', 'Phenol, 4-[2-(dimethylamino)ethoxy]-2-methyl-5-(1-methylethyl)-,acetate (ester), hydrochloride', 'Moxisylyte hydrochloride (JAN)', 'WK2KZM9V6X', '[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride', 'SR-01000000205', 'MOXISYLYTEHYDROCHLORIDE', 'Opilon hydrochloride', 'Prestwick_889', '5-[2-(N,N-Dimethylamino)ethoxy]carvacrol acetate hydrochloride', 'Opilon (TN)', 'Opera_ID_1545', '4-(2-Dimethylaminoethoxy)-5-isopropyl-2-methylphenyl acetate hydrochloride', 'MLS001074103', 'MLS002222275', 'SCHEMBL317080', 'CHEMBL1256739', 'CHEBI:31868', 'HMS1568I05', 'HY-B1435', 'Tox21_500767', 'MOXISYLYTE HYDROCHLORIDE [MI]', 'NSC170448', 's5666', 'AKOS015913024', 'CCG-213954', 'CS-5644', 'LP00767', 'Phenol, acetate (ester), hydrochloride', 'MOXISYLYTE HYDROCHLORIDE [MART.]', 'MOXISYLYTE HYDROCHLORIDE [WHO-DD]', 'NCGC00094106-01', 'NCGC00094106-02', 'NCGC00261452-01', 'AS-83667', 'Carvacrol, acetate (ester), hydrochloride', 'DB-057633', 'EU-0100767', 'FT-0603533', 'D01571', 'D96095', 'M 5154', 'Moxisylyte hydrochloride, >99% (TLC), powder', 'A845595', 'SR-01000000205-2', 'SR-01000000205-6', 'Q27292688', 'Carvacrol,N-dimethylamino)ethoxy]-, acetate, hydrochloride', '6-ACETOXYTHYMOL 2-(DIMETHYLAMINO)ETHYL ETHER, HYDROCHLORIDE', '(2-(4-acetoxy-2-isopropyl-5-methylphenoxy)ethyl)dimethylaminehydrochloride', '[4-[2-(dimethylamino)ethoxy]-5-isopropyl-2-methyl-phenyl] acetate hydrochloride', '4-DIMETHYLAMINOETHOXY-5-ISOPROPYL-2-METHYLPHENYL ACETATE HYDROCHLORIDE', '4-[2-(Dimethylamino)ethoxy]-2-methyl-5-(1-methylethyl)phenol 1-acetate hydrochloride (1:1)', 'Moxisylyte', 'Moxisylyte (hydrochloride)', '964-52-3']	279.183444	1.94988	positive	mcebio	pluskal_mce_1D2_H11_id
VDOSWXIDETXFET-UHFFFAOYSA-N	VDOSWXIDETXFET	Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O	Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O	afloqualone	['afloqualone', '56287-74-2', 'Arofuto', '4(3H)-Quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-', 'Airomate', 'HQ-495', '6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one', 'CO4U2C8ORZ', '6-amino-2-(fluoromethyl)-3-(o-tolyl)quinazolin-4(3H)-one', 'DTXSID5022562', '6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-4(3H)-Quinazolinone', '6-Amino-2-(fluoromethyl)-3-o-tolyl-4(3H)-quinazolinone', 'Afloqualon', '6-amino-2-(fluoromethyl)-3-o-tolylquinazolin-4(3H)-one', 'Afloqualona', 'Afloqualonum', 'Afloqualone [INN:JAN]', 'Afloqualonum [INN-Latin]', 'Afloqualona [INN-Spanish]', 'C16H14FN3O', 'UNII-CO4U2C8ORZ', 'HQ 495', 'BRN 0819769', 'Airomate (TN)', '6-Amino-2-(fluoromethyl)-3-o-tolyl-4(3H)-chinazolinon', '6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)-quinazolin-4-one', 'AFLOQUALONE [MI]', '6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4(3H)-one', 'AFLOQUALONE [INN]', 'AFLOQUALONE [JAN]', '6-Amino-3,4-dihydro-2-fluoromethyl-3-(2-methylphenyl)-4-chinazolinon', 'Afloqualone (JP17/INN)', 'AFLOQUALONE [MART.]', 'AFLOQUALONE [WHO-DD]', 'MLS006010086', 'SCHEMBL400184', 'DTXCID802562', 'CHEMBL2105918', 'CHEBI:31177', 'VDOSWXIDETXFET-UHFFFAOYSA-N', '6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-4-quinazolinone', 'HMS3885G19', 'BCP13264', 'HY-B1833', 'Tox21_112447', 'MFCD00867693', 's3663', 'AKOS015842375', 'AC-1608', 'CCG-267278', 'CS-5009', 'NCGC00167443-02', 'AS-11726', 'SMR004701231', 'CAS-56287-74-2', 'FT-0653844', 'NS00097760', 'D01638', 'D95096', 'A830986', 'Q4689289', '2-fluoromethyl-3-(o-tolyl)-6-amino-4(3H)-quinazolinone', '6-azanyl-2-(fluoranylmethyl)-3-(2-methylphenyl)quinazolin-4-one', 'afloqualone', 'Afloqualone', '56287-74-2']	283.11209	2.53725	positive	mcebio	pluskal_mce_1D2_H11_id
ASUTZQLVASHGKV-JDFRZJQESA-N	ASUTZQLVASHGKV	COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1	COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1	galanthamine	['galanthamine', 'Galantamine', '357-70-0', '(-)-Galanthamine', 'Lycoremin', 'Lycoremine', 'Jilkon', 'Galantamina', 'Galanthaminum', 'Galantamin', '(-)-Galantamine', 'Galantaminum', 'Razadyne', 'NSC 100058', 'Galantaminum [INN-Latin]', 'Galantamina [INN-Spanish]', '(+/-)-Galantamine', 'Razadyne ER', 'Bodamine', 'BRN 0093736', 'HSDB 7361', 'UNII-0D3Q044KCA', '0D3Q044KCA', 'CHEBI:42944', '(+/-)-Galanthamine', 'Reminyl (TN)', 'Galantamine, (+/-)-', 'Galanthamine, (+/-)-', 'CHEMBL659', 'NSC-100058', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro(3a,3,2-ef)(2)benzazepin-6-ol', '23173-12-8', 'DTXSID2045606', '4-27-00-02184 (Beilstein Handbook Reference)', '1T835Z585R', 'Galantaminum (INN-Latin)', 'Galantamina (INN-Spanish)', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-', 'GNT', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6,8,10(17),15-tetraen-14-ol', '(4aS,6R,8aS)-3-Methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,6S,8aR)-rel-', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4AS,6R,8AS)', '6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-', 'Galantamine (USAN/INN)', 'Galantamine [USAN:INN:BAN]', 'SR-05000001783', '1qti', 'Galanthamine, 12', 'Spectrum_001271', '1dx6', 'GALANTAMINE [MI]', 'Prestwick0_000588', 'Prestwick1_000588', 'Prestwick2_000588', 'Prestwick3_000588', 'Spectrum3_001738', 'Spectrum4_000839', 'Spectrum5_001673', 'GALANTAMINE [INN]', 'GALANTAMINE [HSDB]', 'GALANTAMINE [USAN]', 'Probes1_000055', 'Probes2_000395', 'GALANTAMINE [VANDF]', 'SCHEMBL2577', 'BSPBio_000436', 'BSPBio_003416', 'GALANTAMINE [WHO-DD]', 'KBioGR_001417', 'KBioSS_001751', 'BIDD:GT0517', 'DivK1c_000590', 'SPBio_002655', 'BPBio1_000480', 'GTPL6693', 'SCHEMBL3293474', 'UNII-1T835Z585R', 'ASUTZQLVASHGKV-JDFRZJQESA-', 'BDBM10404', 'KBio1_000590', 'KBio2_001751', 'KBio2_004319', 'KBio2_006887', 'KBio3_002636', 'N06DA04', 'ASUTZQLVASHGKV-JDFRZJQESA-N', 'NINDS_000590', 'HMS2089H03', 'HMS3885C10', 'Pharmakon1600-01501202', 'MFCD00867189', 'NSC759861', 's3866', 'AKOS015965330', 'AM62710', 'CCG-212961', 'CS-1217', 'DB00674', 'NSC-759861', 'SDCCGMLS-0066737.P001', 'IDI1_000590', 'SMP1_000131', 'NCGC00017256-05', 'NCGC00017256-11', 'NCGC00017256-17', 'NCGC00024731-02', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofurol[3a,3,2,-ef][2]benzazepin-6-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-', 'AC-20240', 'AC-34328', 'AS-56354', 'HY-76299', 'SBI-0051689.P002', 'NS00003061', 'C08526', 'D04292', 'EN300-708805', 'AB00053614-09', 'AB00053614_10', 'Q412690', 'SR-05000001783-4', 'BRD-K49481516-004-03-5', 'BRD-K49481516-004-04-3', 'BRD-K49481516-004-09-2', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol', '(4aS,6R,8aS)-3-methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol', '(4aS,6R,8aS)-3-methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-(1)benzofuro(3a,3,2-ef)(2)benzazepin-6-ol', '1008759-59-8', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4A.ALPHA.,6.BETA.,8AR*)-', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aalpha,6beta,8ar*)-', 'InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1', '1953-04-4', 'Galanthamine (hydrobromide)', 'Galanthamine hydrobromide', 'Galantamine hydrobromide', 'Reminyl', 'Nivalin', 'Nivaline', 'Lycoremine hydrobromide', 'Jilkon hydrobromide', 'Tamilin', '193146-85-9', 'Galanthamine HBr', 'MJ4PTD2VVW', 'MFCD00067672', 'C17H22BrNO3', '5N4SA4KQX9', '(-)-Galantamine Hydrobromide', '(+/-)-Galantamine hydrobromide', '(+/-)-Galanthamine hydrobromide', 'Galantamine hydrobromide (racemic)', 'Galantamine hydrobromide, (+/-)-', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol Hydrobromide', '(1S,12S,14R)-9-Methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide', '(4aS,6R,8aS)-3-methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol hydrobromide', 'GALANTHAMINEHYDROBROMIDE', '1953-04-4 (HBr); 1953-04-4 (free base).', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol hydrobromide', '(4aS,6R,8aS)-4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-6H-benzofuro(3a,3,2-ef)(2)benzazepin-6-ol hydrobromide', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, hydrobromide (1:1), (4aR,6S,8aR)-rel-', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, hydrobromide (1:1), (4aS,6R,8aS)-', 'SMR000449267', 'SR-01000597844', 'Nivaline (pharmaceutical)', 'anti-Alzheimer', 'Nivalin;Razadyne', 'Galantamine hydrobromide [USAN]', 'Reminyl XL', 'Jilcon hydrobromide', 'Razadyne (TN)', 'Prestwick_236', 'EINECS 217-780-5', 'Galanthamine hydrobromide from Lycoris sp.', 'UNII-MJ4PTD2VVW', 'UNII-5N4SA4KQX9', '1953-04-4 unlabeled', 'CHEMBL1555', 'Galanthamine-d3 Hydrobromide', 'MLS000758283', 'MLS001401401', 'Galanthamine Hydrobromide,(S)', 'SCHEMBL177993', 'SPECTRUM1501202', 'HMS1569F18', 'HMS1921P21', 'HY-A0009', 'Galantamine hydrobromide (JAN/USP)', 'AC-469', 'CCG-38829', 'GALANTAMINE HYDROBROMIDE [MI]', 'Galantamine hydrobromide [USAN:USP]', 's1339', 'GALANTAMINE HYDROBROMIDE [JAN]', 'Galanthamine-O-methyl-d3 Hydrobromide', 'AKOS007930166', 'AKOS015960209', 'CS-0378', 'FD10095', 'GALANTAMINE HYDROBROMIDE [HSDB]', 'NC00061', 'GALANTAMINE HYDROBROMIDE [MART.]', 'GALANTAMINE HYDROBROMIDE [VANDF]', 'GALANTAMINE HYDROBROMIDE [USP-RS]', 'GALANTAMINE HYDROBROMIDE [WHO-DD]', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, hydrobromide, (4aS,6R,8aS)-', 'AS-12155', 'GP-37267', 'G0293', 'GALANTAMINE HYDROBROMIDE [ORANGE BOOK]', 'D02173', 'EN300-123969', 'GALANTAMINE HYDROBROMIDE [EP MONOGRAPH]', 'GALANTAMINE HYDROBROMIDE [USP MONOGRAPH]', 'GALANTAMINE HYDROBROMIDE RACEMIC [USP-RS]', 'A866857', 'A903748', 'R-113675', 'SR-01000597844-1', 'SR-01000597844-5', 'SR-05000001783-3', 'Q47495772', 'Z1557400300', 'Galanthamine hydrobromide from Lycoris sp., >=94% (TLC)', '(4aS,6R,8aS)-3-Methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol hydrobromide', '(4aS,6R,8aS)-3-Methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-olhydrobromide', '(4aS,6R,8aS)-4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol, Hydrobromide', '(4aS,6R,8aS)-4a,5,9,10,11,12-hexahydro-3-methoxy-d3-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol Hydrobromide', '4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol hydrobromide', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, HBR (1:1), (4AS,6R,8AS)-', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, HBR, (4AS,6R,8AS)-', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, HYDROBROMIDE, (4A.ALPHA.,6.BETA.,8AR*)-', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, hydrobromide, (4aalpha,6beta,8ar*)-', 'Galantamine (hydrobromide)', 'galanthamine', 'Galanthamine (hydrobromide)', '1953-04-4']	287.152144	0.81606	positive	mcebio	pluskal_mce_1D2_H11_id
VFGLXHHVYNTCPD-AJTFRIOCSA-N	VFGLXHHVYNTCPD	CCOC(=O)C12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)C2CC(=O)NC	CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC	Fumarate hydratase-IN-1	['Fumarate hydratase-IN-1', '1644060-37-6', 'ethyl (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate', 'AKOS040733207', 'CS-5629', 'MS-28072', 'HY-100004', 'F85395', 'Fumarate hydratase-IN-1', 'Fumarate hydratase-IN-1', '1644060-37-6']	446.220557	3.630670000000002	positive	mcebio	pluskal_mce_1D2_H11_id
SOROIESOUPGGFO-UHFFFAOYSA-N	SOROIESOUPGGFO	O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO	O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO	DIAZOLIDINYL UREA	"['DIAZOLIDINYL UREA', '78491-02-8', 'Diazolidinylurea', '1-(1,3-Bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)-1,3-bis(hydroxymethyl)urea', 'Germall II', '1-[1,3-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea', ""N,N'-Bis(hydroxymethyl) urea"", ""N-(1,3-Bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-N,N'-bis(hydroxymethyl)urea"", 'N9VX1IBW6K', ""n-[1,3-bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-n,n'-bis(hydroxymethyl)urea"", 'DTXSID0029559', 'MFCD03547942', ""Urea, N-(1,3-bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-N,N'-bis(hydroxymethyl)-"", 'Germall 11', 'DTXCID009559', 'Imidazolidinyl urea 11', ""Urea, N-[1,3-bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N'-bis(hydroxymethyl)-"", 'CAS-78491-02-8', 'EINECS 278-928-2', 'UNII-H5RIZ3MPW4', 'UNII-N9VX1IBW6K', 'H5RIZ3MPW4', 'EC 278-928-2', 'Diazolidinyl urea, >=95%', ""N-(Hydroxymethyl)-N-(1,3-dihydroxymethyl-2,5-dioxo-4-imidazolidinyl)-N'-(hydroxymethyl) urea"", ""N-(Hydroxymethyl)-N-(1,3-dihydroxymethyl-2,5-dioxo-4-imidazolidinyl)-N'-(hydroxymethyl)urea"", 'SCHEMBL34370', 'CHEMBL3187032', 'N-(1,3-Bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-', 'CHEBI:136014', 'SOROIESOUPGGFO-UHFFFAOYSA-N', 'Diazolidinyl Urea (Technical Grade)', 'Tox21_202068', 'Tox21_303365', 'AC1192', 's5292', 'AKOS016010254', 'CCG-267223', 'CS-W010066', 'DB14173', 'HY-W009350', '1-[1,3-bis(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea', ""Urea, N-(1,3-bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl-N,N'-bis(hyd- roxymethyl)-"", 'NCGC00249159-01', 'NCGC00257237-01', 'NCGC00259617-01', 'AS-73729', 'N-[1,3-bis(hydroxymethyl)-2,5-dioxo(1,3-diazolidin-4-yl)]-N-(hydroxymethyl)[(h ydroxymethyl)amino]carboxamide', 'SY033470', 'DB-056316', 'D3769', 'NS00001993', 'EN300-18632140', 'Q5272201', 'W-104279', '1,3-Bis(hydroxymethyl)-5-[1,3-bis(hydroxymethyl)ureido]hydantoin', ""N,N'-BIS(HYDROXYMETHYL)-N'-(1,3-BIS(HYDROXYMETHYL)-2,5-DIOXO-4-IMIDAZOLIDINYL)UREA"", ""N-hydroxymethyl-N-(1,3-di(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)-N'-hydroxy-methylurea"", 'N-[1,3-Bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N inverted exclamation mark -bis(hydroxymethyl)urea', 'FT-0641680', 'DIAZOLIDINYL UREA', 'Diazolidinyl urea', '78491-02-8']"	278.086249	-3.6125	missing	mcebio	pluskal_mce_1D2_H11_id
NJYJBYPNDWNZAH-UHFFFAOYSA-N	NJYJBYPNDWNZAH	Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1	Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1	HWL-088	['HWL-088', '2378617-96-8', 'CHEMBL5169614', 'HY-130120', 'CS-0105155', '2-[2-fluoro-4-[[3-(2-methylphenyl)phenyl]methoxy]phenoxy]acetic acid', 'HWL088', 'GTPL10668', 'HWL 088', 'BDBM50587790', 'AKOS040733397', 'MS-25858', 'CID 139600331', 'G17137', 'HWL-088', 'HWL-088', '2378617-96-8']	366.126737	3.429260000000002	negative	mcebio	pluskal_mce_1D2_H11_id
WUJBXFXHDUVSFM-HWKANZROSA-N	WUJBXFXHDUVSFM	CS(=O)(=O)N1CCN(C(=O)CNC(=O)C=Cc2cc(Cl)c(Cl)cc2)CC1	CS(=O)(=O)N1CCN(C(=O)CNC(=O)/C=C/c2cc(Cl)c(Cl)cc2)CC1	SR18662	['SR18662', '2505001-62-5', '(E)-3-(3,4-Dichlorophenyl)-N-(2-(4-(methylsulfonyl)piperazin-1-yl)-2-oxoethyl)acrylamide', '(E)-3-(3,4-dichlorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide', 'SR 18662', 'SCHEMBL22533287', 'AKOS040745082', 'MS-27368', 'HY-136530', 'SR 18662?', 'CS-0130080', 'S8900', 'G17367', 'SR18662', 'SR18662', None]	419.047332	1.17189	negative	mcebio	pluskal_mce_1D2_H11_id
PEFNSGRTCBGNAN-QNDFHXLGSA-N	PEFNSGRTCBGNAN	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	Cynaroside	"['Cynaroside', 'Luteoloside', '5373-11-5', 'Luteolin 7-glucoside', 'Cinaroside', 'Luteolin-7-glucoside', 'Luteolin 7-O-glucoside', 'Luteolin-7-O-glucoside', 'Glucoluteolin', '7-Glucoluteolin', '7-Glucosylluteolin', 'Luteolin 7-O-beta-D-glucoside', 'Luteolin 7-monoglucoside', 'Luteolin 7-O-glucopyranoside', 'nephrocizin', 'NEPHROCIZINE', 'Flavopurposide', 'Daphneflavonoloside', '98J6XDS46I', '26811-41-6', 'CHEBI:27994', ""7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone"", 'EINECS 226-365-8', 'UNII-98J6XDS46I', 'MLS002473222', 'CHEMBL233929', 'Luteolin-7-O-D-glucopyranoside', '2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'Luteolin 7-.beta.-D-glucoside', 'MFCD06799436', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-', 'NSC 724451', 'NSC-724451', 'SMR000232358', '2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside', '2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-7-(b-D-glucopyranosyloxy)-5-hydroxy-', '7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'luteolin glucoside', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-', 'LUTEOLIN 7-O-GLUCOSIDE (USP-RS)', 'LUTEOLIN 7-O-GLUCOSIDE [USP-RS]', '2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one', 'Luteolin, glucoside', 'Luteolin monoglucoside', 'SR-01000867987', 'luteolin-7-O-monoglucoside', 'luteolin-7-beta-D-glucoside', 'luteolin 7-O-beta-d-glucopyranoside', '2-(3,4-dihydroxyphenyl)-5-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'Luteolin 7-beta-glucoside', 'Luteolin 7-O-D-glucoside', ""Flavon, 3',4',5,7-tetrahydroxy-, glucoside"", 'luteolin-7-O-beta-glucoside', 'Luteolin 7-beta-D-glucoside', 'Luteolin-7-D-glucopyranoside', 'SCHEMBL149118', 'MEGxp0_000619', '7-beta-D-GLUCOSYLLUTEOLIN', 'Luteolin-7-O-Glucoside ,(S)', 'REGID_for_CID_657946', 'cid_5280637', 'DTXSID50949617', 'LUTEOLIN 7-O-beta-GLUCOSIDE', 'REGID_for_CID_5280637', 'HMS2224O21', 'LUTEOLIN 7-GLUCOSIDE [MI]', ""Flavone, 3',4',5,7-tetrahydroxy-, mono-beta-D-glucopyranoside"", 'HY-N0540', '7-.BETA.-D-GLUCOSYLLUTEOLIN', 'BDBM50241242', 'Luteolin 7-.beta.-D-glucopyranoside', 's9018', 'AKOS015903261', 'AC-6054', 'CCG-269211', 'CS-5712', 'LUTEOLIN 7-O-.BETA.-GLUCOSIDE', 'LUTEOLIN 5-O-beta-GLUCOPYRANOSIDE', 'LUTEOLIN 7-O-beta-GLUCOPYRANOSIDE', 'LUTEOLIN 7-O-.BETA.-D-GLUCOSIDE', 'NCGC00163589-01', 'NCGC00163589-02', 'AS-73889', 'Luteolin 7-glucoside, analytical standard', 'LUTEOLIN, 7-beta-D-GLUCOPYRANOSIDE', 'LUTEOLIN-7-O-4C1-beta-D-GLUCOSIDE', '1ST000007', 'LUTEOLIN 5-O-.BETA.-GLUCOPYRANOSIDE', 'LUTEOLIN 7-O-.BETA.-GLUCOPYRANOSIDE', 'NS00043563', 'LUTEOLIN 7-O-.BETA.-D-GLUCOPYRANOSIDE', 'LUTEOLIN, 7-.BETA.-D-GLUCOPYRANOSIDE', 'LUTEOLIN-7-O-4C1-.BETA.-D-GLUCOSIDE', 'C03951', 'Luteolin 7-glucoside;Luteolin 7-O--D-glucoside', 'Luteolin 7-O-beta-D-glucoside, >=98.0% (HPLC)', 'Luteolin-7-O-glucoside 1000 microg/mL in Ethanol', 'Q2317288', 'SR-01000867987-2', 'SR-01000867987-3', ""7-(beta-D-GLUCOSYLOXY)-3',4',5-TRIHYDROXYFLAVONE"", ""3',4',5,7-TETRAHYDROXYFLAVONE 7-beta-D-GLUCOPYRANOSIDE"", ""3',4',5-TRIHYDROXYFLAVONE 7-O-beta-D-GLUCOPYRANOSIDE"", ""7-(.BETA.-D-GLUCOSYLOXY)-3',4',5-TRIHYDROXYFLAVONE"", 'Luteolin 7-glucoside, primary pharmaceutical reference standard', ""3',4',5,7-TETRAHYDROXYFLAVONE 7-.BETA.-D-GLUCOPYRANOSIDE"", ""3',4',5-TRIHYDROXYFLAVONE 7-O-.BETA.-D-GLUCOPYRANOSIDE"", '2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl hexopyranoside #', 'Luteolin 7-O-Glucoside, United States Pharmacopeia (USP) Reference Standard', '2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', '2-(3,4-DIHYDROXYPHENYL)-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-4H-1-BENZOPYRAN-4-ONE', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, mono-beta-D-glucopyranoside', 'luteolin 7-O--D-glucoside', 'Luteolin 7-O-b-D-glucoside', 'Luteolin 7-b-D-Glucopyranoside', '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-7-(|A-D-glucopyranosyloxy)-5-hydroxy-', 'Luteolin 7-glucoside; Luteolin 7-O-β-D-glucoside', 'Cynaroside', 'Cynaroside', '5373-11-5']"	448.100561	-2.0026900000000003	both	mcebio	pluskal_mce_1D2_H12_id
OGUCZBIQSYYWEF-UHFFFAOYSA-N	OGUCZBIQSYYWEF	C[N+]1([O-])CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1	C[N+]1([O-])CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1	Clozapine N-oxide	['Clozapine N-oxide', '34233-69-7', 'Clozapine-N-oxide', 'Clozapine (N-oxide)', '3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine', 'CHEMBL1688', 'MZA8BK588J', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine N-oxide', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e](1,4)diazepine N-oxide', 'NSC-750266', '4-(8-chloro-5H-dibenzo[b,e][1,4]diazepin-11-yl)-1-methylpiperazine 1-oxide', 'C18H19ClN4O', 'CNO', 'UNII-MZA8BK588J', 'N-Oxyclozapine', '5H-DIBENZO(B,E)(1,4)DIAZEPINE, 8-CHLORO-11-(4-METHYL-4-OXIDO-1-PIPERAZINYL)-', '5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-4-oxido-1-piperazinyl)-', 'VUFB-12426', 'Clozapine-N-oxide (M1)', 'SCHEMBL9014028', 'DTXSID50955778', 'CHEBI:169893', 'OGUCZBIQSYYWEF-UHFFFAOYSA-N', 'BCP28618', 'EX-A2353', 'BDBM50279241', 'HB1807', 'MFCD00210190', 'NSC750266', 'Clozapine N-oxide (CNO) (freebase)', 'AKOS005066164', 'CS-1618', 'NSC 750266', 'Clozapine N-oxide dihydrochloride- Bio-X', 'BC161997', 'BC162765', 'HY-17366', 'FT-0665138', 'W18756', 'J-019512', 'Q27284305', '5H-Dibenzo[b,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-, N-oxide', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,4]diazepine N-oxide', '(E)-4-(8-chloro-5H-dibenzo[b,e][1,4]diazepin-11-yl)-1-methylpiperazine 1-oxide', '5H-DIBENZO(b,e)(1,4)DIAZEPINE, 8-CHLORO-11-(4-METHYL-1-PIPERAZINYL)-, N-OXIDE', '8-Chloro-11-(4-methyl-4-oxido-1-pip erazinyl)-5H-dibenzo[b,e][1,4]diazepine', '8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine', '8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', '2250025-93-3', 'Clozapine N-oxide (dihydrochloride)', 'Clozapine N-oxide dihydrochloride', '8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine dihydrochloride', '3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;dihydrochloride', 'C18H19ClN4O.2HCl', 'HB6149', 'HY-17366A', 'MFCD31544504', 'AKOS032962882', 'Clozapine N-oxide dihydrochloride salt', 'MS-27228', 'CS-0121004', 'Clozapine N-oxide (CNO) dihydrochloride (water soluble)', '8-chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,dihydrochloride', 'Clozapine N-oxide', 'Clozapine N-oxide (dihydrochloride)', '2250025-93-3']	342.124739	2.538760000000001	positive	mcebio	pluskal_mce_1D2_H12_id
SQOJOAFXDQDRGF-MMQTXUMRSA-N	SQOJOAFXDQDRGF	CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O	C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	Ginkgolide B	['Ginkgolide B', 'ginkgolide-B', '15291-77-7', 'Ginkolide B', 'CHEMBL514432', 'BN 52021', 'BN-52021', 'SMR000544403', 'Gingkolide B', 'MFCD05662347', 'Ginkgolide B,(S)', 'Ginkgolide B from Ginkgo biloba leaves', 'MLS001216216', 'MLS006011991', '18 - Potency of Gingko biloba', 'SCHEMBL12714280', 'Ginkgolide B, analytical standard', 'SQOJOAFXDQDRGF-MMQTXUMRSA-N', 'HMS2864N19', 'BDBM50251276', 'AKOS025311549', 'DB06744', 'NS00070447', 'Q-100180', 'Q27095719', 'Ginkgolide B from Ginkgo biloba leaves, >=90% (HPLC)', 'BN-52021;Ginkgolide-B', 'G-170', '((1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione.', 'Ginkgolide B', 'Ginkgolide B', '15291-77-7']	424.136947	-1.3694999999999982	both	mcebio	pluskal_mce_1D2_H12_id
RAQNTCRNSXYLAH-RFCGZQMISA-N	RAQNTCRNSXYLAH	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	Ginsenoside Rh1	['Ginsenoside Rh1', '63223-86-9', '20(S)-Ginsenoside Rh1', 'Sanchinoside Rh1', 'XBR6F7G8FU', 'Sanchinoside B2', 'MFCD09951797', 'ginsenoside-Rh1', 'Prosapogenin A2', '(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'ginsenoside Rh(1)', 'ginsenoside G-Rh(1)', 'Prosapogenin A2; Sanchinoside B2; Sanchinoside Rh1', 'UNII-XBR6F7G8FU', 'S-GINSENOSIDE RH1', '(20S)-ginsenoside Rh1', '(S)-GINSENOSIDE RH1', '20(S)?-?Ginsenoside Rh1', 'BIDD:ER0183', 'CHEMBL466844', 'DTXSID80979245', '(3beta,6alpha,12beta)-3,12,20-Trihydroxydammar-24-en-6-yl beta-D-glucopyranoside', 'CHEBI:142487', 'HMS3886D18', '(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'HY-N0604', 'GINSENOSIDE RH1, (20S)-', 'BDBM50023447', 'Ginsenoside Rh1, analytical standard', 's9129', 'AKOS025311542', 'CCG-270315', 'CS-3834', 'AS-75346', 'C22129', 'A834283', 'Q-100729', '(3beta,6alpha,12beta)-3,12,20-Trihydroxydammar-24-en-6-yl-beta-D-glucopyranoside', 'beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl', '(2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5S,5AR,7S,9AR,9BR,11R,11AR)-7,11-DIHYDROXY-1-[(2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-3A,3B,6,6,9A-PENTAMETHYL-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-5-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', '(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-3,12-bis(oxidanyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane-3,4,5-', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL', 'GINSENOSIDE RH 1', 'Ginsenoside Rh1', 'Ginsenoside Rh1', '63223-86-9']	638.439384	3.295600000000001	both	mcebio	pluskal_mce_1D2_H12_id
WKWOJBUWWZTUQV-PJPHBNEVSA-N	WKWOJBUWWZTUQV	C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2	C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2	Methylhomatropine	"['Methylhomatropine', 'Methylhomatropine ion', 'Methylhomatropine cation', '(+/-)-Methylhomatropine', 'P97OGJ7L1L', '31610-86-3', 'endo-( )-alpha-Hydroxybenzeneacetic acid 8-methyl-8-azabicyclo[3.2.1] oct-3-yl ester', '(+-)-Methylhomatropine', 'UNII-P97OGJ7L1L', 'CHEMBL1201235', 'SCHEMBL16784195', 'DTXSID10858832', 'METHYLHOMATROPINE [WHO-DD]', '1alphaH,5alphaH-Tropanium, 3alpha-hydroxy-8-methyl-, mandelate (ester)', 'NCGC00386255-01', 'Q27286398', '1.ALPHA.H,5.ALPHA.H-TROPANIUM, 3.ALPHA.-HYDROXY-8-METHYL-, MANDELATE (ESTER)', 'Methyl-homatropine', '80-49-9', 'Homatropine (methylbromide)', 'homatropine methylbromide', 'Equipin', 'Arkitropin', 'Homapin', 'Homatropine methyl bromide', 'Homatropine methobromide', 'Homatropini methylbromidum', '68JRS2HC1C', 'NSC-34399', 'NSC-757048', 'Camatropine', 'Homatromide', 'Novatropine', 'Malcotran', 'Mesopin', 'Novatrin', 'Novatrine', 'Esopin', 'Sethyl', '3alpha-Hydroxy-8-methyl-1alphaH,5alphaH-tropanium bromide mandelate', 'Methylhomatropinum bromatum', ""Methylbromure d'homatropine"", 'Metilbromuro de homatropina', 'Sed-Tems', '[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;bromide', '8-Azoniabicyclo(3.2.1)octane, 3-((hydroxyphenylacetyl)oxy)-8,8-dimethyl-, bromide, endo-', 'Homapin-5', 'Homapin-10', 'UNII-68JRS2HC1C', 'Omatropina metilbromuro [DCIT]', 'EINECS 201-284-0', 'Equipin (TN)', 'NSC 34399', 'Homatropini methylbromidum [INN-Latin]', 'Homatropine methylbromide [USP:INN:BAN]', ""Methylbromure d'homatropine [INN-French]"", 'Metilbromuro de homatropina [INN-Spanish]', 'CHEMBL1200851', 'DTXSID4023127', 'Homatropine methylbromide (USP)', 'SCHEMBL20659943', 'HMS3652C19', 'HMS3885M18', 'HY-B1388', 'HOMATROPINE METHYLBROMIDE [MI]', 'AKOS037515733', 'CCG-268291', 'CS-5716', 'HOMATROPINE METHYLBROMIDE [INN]', 'HOMATROPINE METHYLBROMIDE [MART.]', 'HOMATROPINE METHYLBROMIDE [VANDF]', 'BS-42329', 'HOMATROPINE METHYLBROMIDE [USP-RS]', 'HOMATROPINE METHYLBROMIDE [WHO-DD]', 'HOMATROPINE METHYLBROMIDE [WHO-IP]', 'HOMATROPINIUM, 8-METHYL-, BROMIDE', 'H0448', 'S4024', 'SW219039-1', 'D02070', 'HOMATROPINE METHYLBROMIDE [EP MONOGRAPH]', 'HOMATROPINE METHYLBROMIDE [ORANGE BOOK]', 'HOMATROPINE METHYLBROMIDE [USP MONOGRAPH]', 'HOMATROPINI METHYLBROMIDUM [WHO-IP LATIN]', 'A839929', 'HYCODAN COMPONENT HOMATROPINE METHYLBROMIDE', 'TUSSIGON COMPONENT HOMATROPINE METHYLBROMIDE', 'HYDROPANE COMPONENT HOMATROPINE METHYLBROMIDE', 'Q2605497', 'HOMATROPINE METHYLBROMIDE COMPONENT OF HYCODAN', 'HOMATROPINE METHYLBROMIDE COMPONENT OF HYDROPANE', 'HOMATROPINE METHYLBROMIDE COMPONENT OF TUSSIGON', '(1R,3r,5S)-3-(2-hydroxy-2-phenylacetoxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide', '8-Azoniabicyclo(3.2.1)octane, 3-((2-hydroxy-2-phenylacetyl)oxy)-8,8-dimethyl-, bromide (1:1), (3-endo)-', '8-Azoniabicyclo(3.2.1)octane, 3-((hydroxyphenylacetyl)oxy)-8,8-dimethyl-, bromide, (3-endo)-', 'Methylhomatropine', 'Homatropine (methylbromide)', '80-49-9']"	290.17507	1.97829	positive	mcebio	pluskal_mce_1D2_H12_id
CDQUJZKBRAFWNG-UHFFFAOYSA-N	CDQUJZKBRAFWNG	O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12	O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12	1422955-31-4	['1422955-31-4', 'TC-S 7009', 'N-(3-Chloro-5-Fluorophenyl)-4-Nitro-2,1,3-Benzoxadiazol-5-Amine', 'HIF-2 inhibitor 2', '2,1,3-Benzoxadiazol-5-aMine, N-(3-chloro-5-fluorophenyl)-4-nitro-', 'CHEMBL2311933', 'N-(3-Chloro-5-fluorophenyl)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine', 'HIF-2 ANTAGONIST 2', '4ghi', 'CDQUJZKBRAFWNG-UHFFFAOYSA-N', '0X3', 'HIF-2a-I2', 'SCHEMBL15717081', 'EX-A7582', 'XGC95531', 'BDBM50426208', 'TC-S-7009', 'AKOS025142067', 'AKOS040742689', 'HY-18371', 'MS-24479', 'CS-0007949', 'E99008', 'Q27451504', '2,1,3-Benzoxadiazol-5-aMine,N-(3-chloro-5-fluorophenyl)-4-nitro-', 'N-(3-Chloro-5-fluorophenyl)-4-nitro-2,1,3-benzooxadiazole-5-amine', '1422955-31-4', 'TC-S 7009', '1422955-31-4']	308.011246	2.09685	negative	mcebio	pluskal_mce_1D2_H12_id
YKQONSWBHGBDSB-XFXZXTDPSA-N	YKQONSWBHGBDSB	O=C1Nc2ccccc2C1=Cc1ccccn1	O=C1Nc2ccccc2/C1=C/c1ccccn1	3367-88-2	['3367-88-2', 'GSK-3beta inhibitor 1', '(E/Z)-GSK-3|A inhibitor 1', '3-(Pyridin-2-ylmethylene)indolin-2-one', '187325-53-7', '(E/Z)-GSK-3beta inhibitor 1', 'GSK-3|A inhibitor 1', '3-[(2-Pyridinyl)methylene]indolin-2-one', 'CHEMBL2094331', 'DNDI1416941', 'GSK-3?? inhibitor 1', 'SCHEMBL11748686', '3-(pyridin-2-ylmethylidene)-1,3-dihydro-2h-indol-2-one', '(E/Z)-GSK-3?? inhibitor 1', 'EX-A6918', 'EX-A7535', 'BDBM50523811', 'NSC116390', 'AKOS002131629', 'AKOS040759706', 'HY-126144A', 'NSC-116390', 'MS-23242', 'CS-0134168', 'F77830', 'SR-01000594625', 'SR-01000594625-1', '(3Z)-3-(2-pyridinylmethylene)-1,3-dihydro-2H-indol-2-one', '(3Z)-3-(pyridin-2-ylmethylidene)-1H-indol-2-one', 'GSK-3b inhibitor 1', 'J3.666.330H', '3-[(Z)-(2-Pyridinyl)methylene]indoline-2-one', '(3Z)-3-(pyridin-2-ylmethylene)-1,3-dihydro-2H-indol-2-one', 'GSK-3β inhibitor 1', '3367-88-2', 'GSK-3β inhibitor 1', '187325-53-7']	222.079313	2.08427	positive	mcebio	pluskal_mce_1D2_H12_id
APTGJECXMIKIET-WOSSHHRXSA-N	APTGJECXMIKIET	C#CC1(OC(=O)CCCCCC)CCC2C3CCC4=CC(=O)CCC4C3CCC21C	C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	Norethisterone enanthate	['Norethisterone enanthate', '3836-23-5', 'NORETHINDRONE ENANTHATE', 'Noristerat', 'Norethisterone enantate', 'Norigest', 'Norethisterone oenanthate', 'Norlutin enanthate', 'SH 393', '[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate', 'HY3S2K0J0F', 'NEE', 'DTXSID2048664', 'CHEBI:34894', '17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one', 'NSC-22846', 'Norethisterone Enantate (Norethindrone Enanthate)', 'Sovel', '19-Norpregn-4-en-20-yn-3-one, 17-[(1-oxoheptyl)oxy]-, (17a)-', 'UNII-HY3S2K0J0F', 'CCRIS 6526', '17alpha-Ethynyl-19-nortestosterone enanthate', 'Noristerat (TN)', 'NCGC00182712-01', '17alpha-Ethynyl-19-nortestosterone 17-heptanoate', 'EINECS 223-326-7', 'LG 202', 'BRN 3176529', 'norethindrone heptanoate', 'norethisterone-enanthate', '17alpha-Ethinyl-19-nortestosterone enanthate', '17-alpha-Ethinyl-19-nortestosterone enanthate', 'SCHEMBL354296', '17-alpha-Ethynyl-17-beta-heptanoyloxy-4-estren-3-one', '17-beta-Heptanoyloxy-17-alpha-ethynyl-4-oestren-3-one', '19-nor-17alpha-Pregnen-20-ynone, 17beta-heptanoyloxy-', 'CHEMBL3187229', 'DTXCID9028590', '3-oxo-19-nor-17alpha-pregn-4-en-20-in-17-yl-heptanot', 'BCP10922', 'HY-A0285', 'Norethindrone enanthate;Norethisterone heptanoate; Norigest; Noristerat; SH 8.0393; ZK 5410', 'NSC22846', 'Tox21_113027', '19-Nor-17alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-, heptanate', 's6589', '19-Norpregn-4-en-20-yn-3-one, 17-((1-oxoheptyl)oxy)-, (17alpha)-', 'AKOS015896289', 'AC-6835', 'DB14678', 'NORETHISTERONE ENANTATE [MART.]', 'ZK-5410', 'NORETHISTERONE ENANTATE [WHO-DD]', 'NORETHISTERONE ENANTATE [WHO-IP]', 'AS-13385', 'CAS-3836-23-5', 'SH-8.0393', 'CS-0019768', 'NORETHISTERONI ENANTAS [WHO-IP LATIN]', 'NS00030374', '17.alpha.-Ethinyl-19-nortestosterone enanthate', '17.alpha.-Ethynyl-19-nortestosterone enanthate', 'D08285', '17.alpha.-Ethynyl-19-nortestosterone 17-heptanoate', 'Q7050956', 'WLN: L E5 B666 OV MUTJ E1 FOV6 F1UU1', '19-Nor-17.alpha.-pregn-4-en-20-yn-3-one, heptanate', '19-Nor-17.alpha.-pregn-4-en-20-yn-3-one, heptanoate', '17.alpha.-Ethynyl-17.beta.-heptanoyloxy-4-estren-3-one', '19-Nor-17-alpha-pregnen-20-ynone, 17-beta-heptanoyloxy-', '19-nor-17.alpha.-Pregnen-20-ynone, 17.beta.-heptanoyloxy-', '(17alpha)-17-((1-Oxoheptyl)oxy)-19-norpregn-4-en-20-yn-3-one', '19-Nor-17alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-, heptanoate', '19-NORPREGN-4-EN-20-YN-3-ONE, 17-((1-OXOHEPTYL)OXY)-, (17.ALPHA.)-', 'Norethisterone enanthate', 'Norethisterone enanthate', '3836-23-5']	410.282095	6.013800000000007	positive	mcebio	pluskal_mce_1D2_H12_id
BMOVQUBVGICXQN-UHFFFAOYSA-N	BMOVQUBVGICXQN	CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O	CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O	clinofibrate	"['clinofibrate', '30299-08-2', 'Lipoclin', 'S-8527', '2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoic acid', ""butanoic acid, 2,2'-[cyclohexylidenebis(4,1-phenyleneoxy)]bis[2-methyl-"", '0374EZJ8CU', 'DTXSID6046638', 'MFCD00865769', 'NCGC00167453-01', 'NCGC00167453-02', ""2,2'-(Cyclohexylidenebis(p-phenyleneoxy))bis(2-methylbutyric acid)"", ""2,2'-((Cyclohexane-1,1-diylbis(4,1-phenylene))bis(oxy))bis(2-methylbutanoic acid)"", 'DTXCID4026638', 'Clinofibrato', 'Clinofibratum', 'Clinofibrate [INN:JAN]', ""Butanoic acid, 2,2'-(cyclohexylidenebis(4,1-phenyleneoxy))bis(2-methyl-"", 'Clinofibratum [INN-Latin]', '2-(4-{1-[4-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoic acid', 'Clinofibrato [INN-Spanish]', 'S 8527', 'CAS-30299-08-2', 'BRN 2230067', 'UNII-0374EZJ8CU', 'Lipoclin (TN)', ""2,2'-(4,4'-Cyclohexylidenediphenoxy)-2,2'-dimethyldibutyric acid"", 'CLINOFIBRATE [MI]', ""2,2'-(Cyclohexylidenebis(4,1-phenyleneoxy))bis(2-methylbutanoic acid)"", ""2,2'-Cyclohexane-1,1-diylbis(p-phenyleneoxy)bis(2-methylbutyric acid)"", 'CLINOFIBRATE [INN]', 'CLINOFIBRATE [JAN]', 'Clinofibrate (JP17/INN)', 'SCHEMBL31290', 'CLINOFIBRATE [MART.]', 'MLS006010186', 'CLINOFIBRATE [WHO-DD]', 'CHEMBL1897738', 'CHEBI:31412', 'HMS3656N09', ""2,2'-Dimethyl-2,2'-(4,4'-cyclohexylidendiphenoxy)dibuttersaeure"", 'BCP13269', 'Tox21_112457', 's2664', ""2,2'-(Cyclohexylidenebis(4,1-phenyleneoxy))bis(2-methyl)-butanoic acid"", 'AKOS015896391', ""Butyric acid, 2,2'-cyclohexane-1,1-diylbis(p-phenyleneoxy)bis-(2-methyl-"", 'Tox21_112457_1', 'AC-4728', 'CCG-269436', 'CS-6464', 'DB09006', 'NCGC00167453-03', 'AS-13842', 'HY-13528', 'SMR004701292', 'SY053083', 'C3100', 'FT-0659309', 'SW220029-1', 'C74555', 'D01300', 'A876238', 'SR-01000944983', 'Q4116993', 'SR-01000944983-1', ""2,2'-(4,4'-Cyclohexylidenediphenoxy)-2,2'-dimethyldibutanoic Acid"", ""(2S,2'S)-2,2'-(4,4'-(cyclohexane-1,1-diyl)bis(4,1-phenylene))bis(oxy)bis(2-methylbutanoic acid)"", '2,2 inverted exclamation mark -[[Cyclohexane-1,1-diylbis(4,1-phenylene)]bis(oxy)]bis(2-methylbutanoic Acid)', '2,2-((Cyclohexane-1,1-diylbis(4,1-phenylene))bis(oxy))bis(2-methylbutanoic acid)', 'clinofibrate', 'Clinofibrate', '30299-08-2']"	468.251189	5.1667600000000045	both	mcebio	pluskal_mce_1D2_H12_id
KAXNDTMKFONXJM-UHFFFAOYSA-N	KAXNDTMKFONXJM	COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1	COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1	PI4KIIIbeta-IN-9	['PI4KIIIbeta-IN-9', '1429624-84-9', 'CHEMBL3785311', 'N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide', 'N-(5-{3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl}-4-methyl-1,3-thiazol-2-yl)cyclopentanecarboxamide', 'SCHEMBL14851744', 'BDBM50160074', 'AKOS030526518', 'CS-5620', 'HY-19798', 'MS-29062', 'F85393', 'A908273', '5S8', 'Cyclopentanecarboxamide, N-[5-[3-[[(4-hydroxyphenyl)amino]sulfonyl]-4-methoxyphenyl]-4-methyl-2-thiazolyl]-', 'PI4KIIIbeta-IN-9', 'PI4KIIIbeta-IN-9', '1429624-84-9']	487.123563	2.53344	both	mcebio	pluskal_mce_1D2_H13_id
NCDNCNXCDXHOMX-XGKFQTDJSA-N	NCDNCNXCDXHOMX	CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1	CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1	ritonavir	['ritonavir', '155213-67-5', 'Norvir', 'ABT-538', 'Abbott 84538', 'A-84538', 'ABBOTT-84538', 'Empetus', 'Ritomune', 'Ritovir', 'Viriton', 'RTV', 'ABT 538', 'DRG-0244', 'Ritonavirum', 'Viekirax', 'CHEBI:45409', 'HSDB 7160', 'TMC 114r', 'NSC-693184', 'UNII-O3J8G9O825', 'DTXSID1048627', 'O3J8G9O825', 'NSC693184', 'CHEMBL163', '1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate', '2,7,10,12-Tetraazatridecanoic acid, 4-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S,4S,6S,9S)-', '5-Thiazolylmethyl ((alphaS)-alpha-((1S,3S-1-hydroxy-3-((2S)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate', 'DTXCID8028553', 'KALETRA COMPONENT RITONAVIR', 'PAXLOVID COMPONENT RITONAVIR', 'VIEKIRAX COMPONENT RITONAVIR', 'MFCD00927142', 'RITONAVIR COMPONENT OF KALETRA', 'RITONAVIR COMPONENT OF VIEKIRAX', 'NSC 693184', 'NSC 760369', '5-Thiazolylmethyl ((alphaS)-alpha-((1S,3S)-1-hydroxy-3-((2S)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate', 'RIT', 'thiazol-5-ylmethyl ((2S,3S,5S)-3-hydroxy-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanamido)-1,6-diphenylhexan-2-yl)carbamate', 'Ritonavir [USAN]', 'NCGC00159462-02', 'NCGC00183130-01', 'Norvir Softgel', 'RITONAVIR (MART.)', 'RITONAVIR [MART.]', '2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-', 'thiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate', 'RITONAVIR (USP IMPURITY)', 'RITONAVIR [USP IMPURITY]', 'RITONAVIR (USP MONOGRAPH)', 'RITONAVIR [USP MONOGRAPH]', 'ABT538', 'C37H48N6O5S2', '1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate', '2,4,7,12-TETRAAZATRIDECAN-13-OIC ACID, 10-HYDROXY-2-METHYL-5-(1-METHYLETHYL)-1-(2-(1-METHYLETHYL)-4-THIAZOLYL)-3,6-DIOXO-8,11-BIS(PHENYLMETHYL)-5-THIAZOLYLMETHYL ESTER (5S-(5R*,8R*,10R*,11R*))-', '2,7,10,12-TETRAAZATRIDECANOIC ACID, 4-HYDROXY-12-METHYL-9-(1-METHYLETHYL)-13-(2-(1-METHYLETHYL)-4-THIAZOLYL)-8,11-DIOXO-3,6-BIS(PHENYLMETHYL)-, 5-THIAZOLYLMETHYL ESTER, (3S,4S,6S,9S)-', 'SMR000466395', 'thiazol-5-ylmethyl (2S,3S,5S)-3-hydroxy-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanamido)-1,6-diphenylhexan-2-ylcarbamate', 'Norvir (TM)', 'Norvir (TN)', 'CAS-155213-67-5', '1,3-Thiazol-5-ylmethyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate', '1hxw', '3prs', '3tne', '4eyr', 'Ritonavir [USAN:USP:INN:BAN]', 'Ritonavir- Bio-X', '2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-', '5-Thiazolylmethyl [(alphaS)-alpha-[(1S,3S)-1-hydroxy-3-[(2S)-2-[3-[(2-isopropyl-4-thiazolyl)methyl]-3-methylureido]-3-methylbutyramido]-4-phenylbutyl]phenethyl]carbamate', 'N-((2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(((1,3-thiazol-5-ylmethoxy)carbonyl)amino)hexan-2-yl)-N(2)-(methyl((2-(propan-2-yl)-1,3-thiazol-4-yl)methyl)carbamoyl)-L-valinamide', 'N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N(2)-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide', 'Ritonavir & PLGA', 'Norvir, Norvir Softgel', '1sh9', 'RITONAVIR [INN]', 'RITONAVIR [JAN]', 'RITONAVIR [MI]', 'RITONAVIR [HSDB]', 'RITONAVIR [VANDF]', 'Abbot 84538', 'RITONAVIR [USP-RS]', 'RITONAVIR [WHO-DD]', 'RITONAVIR [WHO-IP]', 'SCHEMBL6679', 'Ritonavir (JAN/USP/INN)', 'BIDD:PXR0023', 'BDBM520', 'RITONAVIR [EMA EPAR]', 'MLS000759541', 'MLS001424063', 'MLS006011764', 'N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide', 'BIDD:GT0387', 'GTPL8804', 'RITONAVIR [ORANGE BOOK]', 'Ritonavir, >=98% (HPLC)', 'J05AE03', 'NCDNCNXCDXHOMX-XGKFQTDJSA-N', 'HMS2051B08', 'HMS2235O10', 'HMS3715L22', 'Pharmakon1600-01502391', 'RITONAVIRUM [WHO-IP LATIN]', 'Tox21_112969', 'Tox21_113431', 'AC-733', 'BDBM50088504', 'HB6070', 'NSC760369', 's1185', 'AKOS000280930', 'RITONAVIR COMPONENT OF PAXLOVID', 'Tox21_112969_1', 'CCG-101007', 'CS-0432', 'DB00503', 'KS-5017', 'NC00257', 'NSC-760369', 'MRF-0000287', 'NCGC00159462-03', 'NCGC00159462-04', 'NCGC00159462-07', 'NCGC00159462-20', 'Ritonavir 100 microg/mL in Acetonitrile', 'BR164353', 'HY-90001', 'MLS000759541-02', 'R0116', 'SW197637-2', 'C07240', 'D00427', 'EN300-119505', 'AB00639991-06', 'AB00639991-08', 'AB00639991_09', 'AB00639991_10', 'A 84538', 'A904691', 'Q422618', 'J-009178', 'BRD-K51485625-001-07-6', 'Z1521553599', '(5S,8S,10S,11S)-10-Hydroxy-2-methyl-5-(1-methylethyl)-1-', '(1,3-thiazol-5-yl)methyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate', '(2S, 3S, 5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinvl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S )-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl) methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl) methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-MethyI-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1.6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl) methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino )-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1 .6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1.6-diphenyl-3-hydroxyhexane', '1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-di(phenyl)hexan-2-yl]carbamate', '5-Thiazolylmethyl   (3S,4S,6S,9S)-4-hydroxy-12-methyl-9-  (1-methylethyl)-13-[2-  (1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis  (phenylmethyl)-2,7,10,12-tetraazatridecanoate', '5-Thiazolylmethyl (3S,4S,6S,9S)-4-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-2,7,10,12-tetraazatridecanoate', '5-Thiazolylmethyl((alphaS)-alpha-((1S,3S)-1-hydroxy-3-((2S)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate', 'N1-((1S,3S,4S)-1-benzyl-3-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-N2-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}-L-valinamide', 'thiazol-5-ylmethyl((2S,3S,5S)-3-hydroxy-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanamido)-1,6-diphenylhexan-2-yl)carbamate', 'STK634209', 'ABT 538; RTV', 'ritonavir', 'Ritonavir', '155213-67-5']	720.312761	5.631650000000005	both	mcebio	pluskal_mce_1D2_H13_id
LOUPRKONTZGTKE-WZBLMQSHSA-N	LOUPRKONTZGTKE	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1c2cc(OC)ccc2ncc1	Quinine	"['Quinine', '130-95-0', 'Chinin', 'Chinine', '(-)-Quinine', ""6'-Methoxycinchonidine"", '(8S,9R)-Quinine', 'Quinine anhydrous', '(R)-(-)-quinine', 'chininum', 'quinina', 'Qualaquin', 'Quinine, Anhydrous', '6-Methoxycinchonine', 'Rezquin', 'Chininum purum', 'quinine bisulphate', 'Quinoline alkaloid', ""(8S,9R)-6'-Methoxycinchonan-9-ol"", 'quinine sulfate', ""Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-"", 'CHEBI:15854', ""(8-alpha,9R)-6'-Methoxycinchonan-9-ol"", 'UNII-A7V27PHC7A', 'A7V27PHC7A', 'Aflukin', 'NSC 192949', 'CCRIS 5755', 'Coco-Quinine', '(R)-(-)-Quinine, 6-methoxycinchonidine', 'DTXSID0044280', 'HSDB 2501', 'EINECS 205-003-2', 'MFCD00198096', 'NSC-192949', 'Quinine sulphate', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol', 'WR297608', ""(9R)-6'-methoxy-8alpha-cinchonan-9-ol"", '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 6'-methoxy-"", ""6'-Methoxycinchonan-9-ol"", 'DTXCID60819897', 'EC 205-003-2', 'GNF-Pf-506', 'NSC192949', '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol', '2-Quinuclidinemethanol, alpha-(6-methoxy-4-quinolyl)-5-vinyl-', 'NSC 5362', 'QUININE (MART.)', 'QUININE [MART.]', 'Quinine, tannate', '(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', 'Chinin [German]', ""Cinchonan-9-ol, 6'-methoxy-, (8-alpha,9R)-"", '72402-53-0', 'Quinineanhydrous', 'Kinder Quinina', '(1R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]-oct-2-yl](6-methoxyquinolin-4-yl)methanol', 'CAS-130-95-0', ""6'-Methoxycinchonine"", 'NSC667852', 'Quinine [BAN:NF]', 'CHEMBL170', 'Quinine tannate [USP]', ""Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-"", 'UNII-26MX5YAL2R', 'Quinsan', ""Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-"", '(-)quinine', 'NCGC00166281-01', 'QI9', 'EINECS 215-805-4', 'NSC5362', 'Dentojel (*Bisulfate heptathydrate*)', 'Biquinate (*Bisulfate heptathydrate*)', 'Quinine, 90%', ""(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol"", 'Quine (*2:1 Sulfate salt*, dihydrate)', 'QUININE [VANDF]', 'QUININE [HSDB]', 'QUININE [INCI]', ""(8.alpha.,9R)-6'-Methoxycinchonan-9-ol"", 'Quinamm (*2:1 Sulfate salt*), dihydrate', 'Quinsan (*2:1 Sulfate salt*), dihydrate', 'QUININE [MI]', 'QUININE [WHO-DD]', 'Epitope ID:131786', 'SCHEMBL27031', 'CHININUM PURUM [HPUS]', 'GTPL2510', 'alpha-(6-Methoxy-4-quinoyl)-5-vinyl-2-quinclidinemethanol', ""Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-, sulfate"", 'HMS2089E05', 'STR03990', 'Tox21_112389', 'BDBM50367247', 's4495', 'AKOS017343662', 'Tox21_112389_1', 'DB00468', 'NCGC00274071-01', 'NS00002397', 'EN300-258513', 'O12066', 'AB00375052-11', 'AB00375052-12', 'AB00375052_13', 'Q189522', 'Quinine, certified reference material, TraceCERT(R)', 'BRD-K07940445-003-01-2', 'Q27166273', 'Z2235811384', '(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-4-quinolinyl)methanol', '(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanol', 'Quinine, suitable for fluorescence, anhydrous, >=98.0% (dried material, NT)', '(R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', '(R)-[(4S,5R,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol', 'ACT08125', '(alphaR)-alpha-[(4S)-5beta-Vinyl-1-azabicyclo[2.2.2]octane-2alpha-yl]-6-methoxyquinoline-4-methanol', 'Quinine', 'Quinine', '130-95-0']"	324.183778	2.22766	positive	mcebio	pluskal_mce_1D2_H13_id
VFSUUTYAEQOIMW-UHFFFAOYSA-N	VFSUUTYAEQOIMW	CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2)C(=O)c2c(Cl)c3ccccc3s2)CC1	CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2)C(=O)c2c(Cl)c3ccccc3s2)CC1	912545-86-9	['912545-86-9', 'SAG', 'smoothened agonist', 'sag (smo-agonist)', 'Sag (smo agonist)', 'SAG (Smo agonist) free base', '(Rac)-SAG', 'SAG dihydrochloride', '4XN97SZK4J', 'Sag (cyclopamine antagonist)', '3-chloro-N-((1r,4r)-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide', 'CHEMBL1221983', 'CHEMBL2160033', '912545-86-9 (free base)', '3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide', '364590-63-6', '3-Chloro-N-(trans-4-(methylamino)cyclohexyl)-N-((3-(4-pyridinyl)phenyl)methyl)benzo(b)thiophene-2-carboxamide', '3-Chloro-N-(trans-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide', '3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide', 'Benzo(b)thiophene-2-carboxamide, 3-chloro-N-(trans-4-(methylamino)cyclohexyl)-N-((3-(4-pyridinyl)phenyl)methyl)-', 'N-(3-(Pyridin-4yl)benzyl)-3-chloro-N-(4-(trans-methylamino)cyclohexyl)benzo[b] thiophene-2-carboxamide', '3-Chloro-N-(4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide', 'Smoothened Agonist (SAG)', 'C28H28ClN3OS', 'SAG free base', '912545-86-9(free base)', 'V0S', '3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide', 'SMO agonist (SAG)', 'UNII-4XN97SZK4J', 'SAG1.3', 'SCHEMBL8437026', 'SCHEMBL10029769', 'SCHEMBL14707297', 'GTPL10327', 'DTXSID80415294', 'EX-A569', 'CHEBI:138438', 'BCP14694', 'Smoothened Agonist (SAG) free base', 'BDBM50393847', 'BDBM50393851', 'HB3107', 'HY-12848A', 'MFCD22581513', 'AKOS025142011', 'AKOS026750207', 'SAG dihydrochloride, >=98% (HPLC)', 'compound 22 [PMID: 12391318]', 'NCGC00347954-01', 'NCGC00384168-03', 'AC-33071', 'AS-35219', 'HY-12848', 'CS-0062652', 'FT-0674498', 'Q15410188', '3-chloro-N-[4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide', '3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide dihydrochloride', '3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide', 'DA-40627', 'N-[4-(Methylamino)cyclohexyl]-N-[3-(4-pyridyl)benzyl]-3-chlorobenzo[b]thiophene-2-carboxamide', 'SAG (dihydrochloride)', 'HY-12848C', 'MS-30215', 'CS-0113879', '912545-86-9', 'SAG (dihydrochloride)', None]	489.164161	5.871840000000005	missing	mcebio	pluskal_mce_1D2_H13_id
ITVGXXMINPYUHD-CUVHLRMHSA-N	ITVGXXMINPYUHD	COc1c(O)cc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1	COc1c(O)cc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1	neohesperidin dihydrochalcone	"['neohesperidin dihydrochalcone', '20702-77-6', 'Nhdc', 'Neohesperidin dc', 'Neohesperidin dhc', 'Neosperidin dihydrochalcone', 'Neohesperidine dihydrochalcone', 'Neohesperidin-dihydrochalcone', '1-Propanone, 1-[4-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-', 'neohesperidin dihydrochalone', '1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one', 'DTXSID3025706', 'CHEBI:83535', '3X476D83QV', '1-(4-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one', 'Citrosa', '1-(4-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one', 'NEOHESPERIDIN DICHALCONE', 'Neohesperidine', 'neohesperidine DC', '1-(4-((2-O-[6-Deoxy-alpha-L-mannopyranosyl]-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-[3-hydroxy-4-methoxyphenyl]-1-propanone', '1-Propanone, 1-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-', 'CCRIS 4848', 'NCI-C60764', 'EINECS 243-978-6', 'UNII-3X476D83QV', 'Neohesperidin Dihydrochalcone (Nhdc)', 'Neosperidin-dihydrochalcone', 'NeohesperidinDihydrochalcone', '1-(4-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-', '1-Propanone, 1-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-me', '3,5-Dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl) 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', 'Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', 'SCHEMBL909958', 'DTXCID305706', 'CHEMBL1159645', 'FEMA NO. 3811', 'ITVGXXMINPYUHD-CUVHLRMHSA-', 'HMS3884H13', 'HY-N0154', 'Tox21_200303', 'MFCD00017711', 's2331', 'AKOS015895239', 'CCG-270237', 'CS-6419', 'NCGC00091109-01', 'NCGC00091109-02', 'NCGC00091109-04', 'NCGC00257857-01', '1ST40285', 'AC-34860', 'AS-15190', 'Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, .beta.-D-', 'Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', 'NEOHESPERIDIN DIHYDROCHALCONE [MI]', 'Neohesperidin dihydrochalcone, >=96%, FG', 'NEOHESPERIDIN DIHYDROCHALONE [FHFI]', 'CAS-20702-77-6', 'NEOHESPERIDIN DIHYDROCHALCONE [INCI]', 'NEOHESPERIDINE DIHYDROCHALCONE [FCC]', 'N0675', 'NS00000402', 'NEOHESPERIDIN DIHYDROCHALCONE [USP-RS]', 'Neohesperidin dihydrochalcone, >=95% (HPLC)', 'NEOHESPERIDINE DIHYDROCHALCONE [USP-RS]', 'Neohesperidin dihydrochalcone, analytical standard', 'A814825', 'Q424595', 'SR-01000883756', 'NEOHESPERIDIN-DIHYDROCHALCONE [EP MONOGRAPH]', 'Q-201457', 'SR-01000883756-1', 'BRD-K61032563-001-02-9', ""HESPERETIN DIHYDROCHALCONE-4'-.BETA.-NEOHESPERIDOSIDE"", 'Neohesperidin dihydrochalcone, European Pharmacopoeia (EP) Reference Standard', 'Neohesperidin dihydrochalcone, United States Pharmacopeia (USP) Reference Standard', '1-(4-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-DIHYDROCHALCONE GLUCOPYRANOSYL)OXY)-2,6-DIHYDROXYPHENYL)-3-(3-HYDROXY-4-METHOXYPHENYL)PROPAN-1-ONE', '1-(4-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one', '1-[4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one', '1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5', '1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one', '1-PROPANONE, 1-(4-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,6-DIHYDROXYPHENYL)-3-(3-HYDROXY-4-METHOXYPHENYL)-', '3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', 'GLUCOPYRANOSIDE, 3,5-DIHYDROXY-4-(3-HYDROXY-4-METHOXYHYDROCINNAMOYL)PHENYL 2-O-.ALPHA.-L-RHAMNOPYRANOSYL-', 'InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1', '1-(4-((2-O-[6-Deoxy-&alpha', 'Neohesperidin DC; NHDC', 'neohesperidin dihydrochalcone', 'Neohesperidin dihydrochalcone', '20702-77-6']"	612.20542	-3.763469999999992	negative	mcebio	pluskal_mce_1D2_H13_id
DHYLZDVDOQLEAQ-UHFFFAOYSA-N	DHYLZDVDOQLEAQ	COc1nccc(N)n1	COc1nccc(N)n1	2-methoxypyrimidin-4-amine	['2-methoxypyrimidin-4-amine', '4-Amino-2-methoxypyrimidine', '3289-47-2', '2-O-Methylcytosine', 'O-2-Methylcytosine', '4-Pyrimidinamine, 2-methoxy- (9CI)', '2-METHOXY-4-AMINOPYRIMIDINE', 'O(2)Medc', '4-Pyrimidinamine, 2-methoxy-', '2-Methoxy-pyrimidin-4-ylamine', 'MFCD00128201', '2-Methoxy-4-pyrimidinamine', 'Enamine_000557', '2-methoxypyrimidine-4-amine', 'SCHEMBL331710', '2-Methoxy-4-pyrimidinamine #', '2-(methyloxy)-4-pyrimidinamine', 'CHEBI:70854', 'Pyrimidine, 4-amino-2-methoxy-', 'DTXSID30186543', 'HMS1395J07', '2-Pyrimidinamine,4-methoxy-(9ci)', '4-Pyrimidinamine,2-methoxy-(9ci)', 'BCP23476', 'STL451542', 'AKOS001012915', 'PB29013', 'PS-3920', '4-amino-2-methoxypyrimidine, AldrichCPR', 'AC-31863', 'HY-69014', 'PD157959', 'SY029964', 'A5879', 'AM20090489', 'CS-0006060', 'EN300-130985', 'J-509883', 'Q27139147', 'Z56773387', 'FT-0645410', '3389-47-7', '2-methoxypyrimidin-4-amine', '2-O-Methylcytosine', '3289-47-2']	125.058912	-0.7756200000000002	positive	mcebio	pluskal_mce_1D2_H13_id
CDQRIIUMNLMHRH-UHFFFAOYSA-N	CDQRIIUMNLMHRH	COc1cccc(CNC(=O)c2nc3c(c(COCc4ccc(C(=O)O)cc4)cs3)c(=O)[nH]2)c1	COc1cccc(CNC(=O)c2nc3c(c(COCc4ccc(C(=O)O)cc4)cs3)c(=O)[nH]2)c1	T-26c	['T-26c', '869296-13-9', '4-(((2-((3-Methoxybenzyl)carbamoyl)-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-5-yl)methoxy)methyl)benzoic acid', '4-(((2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)methoxy)methyl)benzoic acid', 'CID 11525848', 'SCHEMBL4926192', 'T26c; T 26c', 'AMY16843', 'BCP30354', 'EX-A2708', 'AKOS037649401', 'T-26c, >=98% (HPLC)', '4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid', 'BS-18196', 'HY-100518', 'CS-0019657', 'D81000', '4-{[(2-{[(3-METHOXYPHENYL)METHYL]CARBAMOYL}-4-OXO-3H-THIENO[2,3-D]PYRIMIDIN-5-YL)METHOXY]METHYL}BENZOIC ACID', 'T-26c', 'T-26c', '869296-13-9']	479.115106	3.073710000000001	both	mcebio	pluskal_mce_1D2_H13_id
CLWDCBBEVQRZLY-UHFFFAOYSA-N	CLWDCBBEVQRZLY	Cn1nc(CC(=O)Nc2c(O)ccc(S(=O)(=O)Nc3cc(Cl)ccc3)c2)c2ccccc2c1=O	Cn1nc(CC(=O)Nc2c(O)ccc(S(=O)(=O)Nc3cc(Cl)ccc3)c2)c2ccccc2c1=O	EZ-482	['EZ-482', '1016456-76-0', 'N-[5-[[(3-Chlorophenyl)amino]sulfonyl]-2-hydroxyphenyl]-3,4-dihydro-3-methyl-4-oxo-1-phthalazineacetamide', 'N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide', 'N-(5-(N-(3-Chlorophenyl)sulfamoyl)-2-hydroxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide', 'SCHEMBL19952400', 'AKOS001464637', 'MS-29268', 'HY-103076', 'CS-0023792', 'G13691', 'Z136286482', 'EZ-482', 'EZ-482', '1016456-76-0']	498.076468	2.3596200000000005	both	mcebio	pluskal_mce_1D2_H13_id
PQYCRDPLPKGSME-AWEZNQCLSA-N	PQYCRDPLPKGSME	CC(N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1	C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1	1125758-85-1	"['1125758-85-1', 'A-804598', 'A 804598', 'A804598', ""N-cyano-N''-[(1s)-1-phenylethyl]-N'-5-quinolinyl-guanidine"", 'CHEMBL1628690', '2-Cyano-1-[(1S)-1-phenylethyl]-3-(5-quinolinyl)guanidine', '1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine', 'CHEMBL574539', 'GTPL4121', 'SCHEMBL26914559', 'HMS3886P12', 'AVB75885', 'BCP19303', 'EX-A1153', 'BDBM50237707', 'BDBM50298708', 'MFCD22683834', 's8725', 'AKOS024458178', 'AKOS040755230', 'CCG-267646', 'CS-5760', 'AC-33633', 'HY-100483', '[3H]A-804598', 'A898926', 'J-002796', 'Q27074085', 'S-2-Cyano-1-(1-phenylethyl)-3-(quinolin-5-yl)guanidine', '(S)-2-cyano-1-(1-phenylethyl)-3-(quinolin-5-yl)guanidine', '(S,E)-2-Cyano-1-(1-phenylethyl)-3-(quinolin-5-yl)guanidine', '1-cyano-2-[(1S)-1-phenylethyl]-3-(quinolin-5-yl)guanidine', ""N-cyano-N''-[(1S)-1-phenylethyl]-N'-5-quinolinylguanidine"", ""N-cyano-N''-[(1S)-1-phenylethyl]-N'-(quinolin-5-yl)guanidine"", ""N''-CYANO-N'-[(1S)-1-PHENYLETHYL]-N-(QUINOLIN-5-YL)GUANIDINE"", 'A-415', '1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine.', 'N-Cyano-N""-[(1S)-1-phenylethyl]-N\'-5-quinolinyl-guanidine', '1125758-85-1', 'A-804598', '1125758-85-1']"	315.148396	2.9708400000000017	both	mcebio	pluskal_mce_1D2_H13_id
SAEGVASGMTZGFI-UHFFFAOYSA-N	SAEGVASGMTZGFI	NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1	NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1	FLT3-IN-3	['FLT3-IN-3', '2229050-90-0', 'CHEMBL4204373', '2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine', 'GTPL9937', 'SCHEMBL21880693', 'SCHEMBL24336620', 'EX-A5036', 'BDBM50453194', 'AKOS040733174', 'compound 7d [PMID: 29672049]', 'MS-29121', 'HY-112145', 'CS-0043484', 'G16570', '9-cyclopentyl-N6-[4-(morpholin-4-ylmethyl)phenyl]-N2-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine', '9-cyclopentyl-N6-[4-(morpholin-4-ylmethyl)phenyl]-N2-[(1r,4r)-4-aminocyclohexyl]purine-2,6-diamine', 'N2-((1r,4r)-4-aminocyclohexyl)-9-cyclopentyl-N6-(4-(morpholinomethyl)phenyl)-9H-purine-2,6-diamine', 'FLT3-IN-3', 'FLT3-IN-3', '2229050-90-0']	490.316858	2.57404	positive	mcebio	pluskal_mce_1D2_H13_id
SHAVEYUXRBIMLA-UHFFFAOYSA-N	SHAVEYUXRBIMLA	Cn1ncc(-c2nn(C)c3c2c(N2CCC2)ncn3)c1-c1ccc(C(F)(F)F)cc1	Cn1ncc(-c2nn(C)c3c2c(N2CCC2)ncn3)c1-c1ccc(C(F)(F)F)cc1	1415637-72-7	['1415637-72-7', 'PF-05085727', 'PF 05085727 - Bio-X', 'PF 05085727-Bio-X', '4-(Azetidin-1-yl)-1-methyl-3-(1-methyl-5-(4-(trifluoromethyl)-phenyl)-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidine', '4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidine', 'BDBM9049', 'CHEMBL2381192', 'SCHEMBL15522301', 'SHAVEYUXRBIMLA-UHFFFAOYSA-N', 'AKOS032953952', '4-(Azetidin-1-yl)-1-methyl-3-(1-methyl-5-(4-(trifluoromethyl)phenyl)-1h-pyrazol-4-yl)-1h-pyrazolo[3,4-d]pyrimidine', 'BP165159', 'MS-27146', 'HY-102050', 'CS-0022843', 'PF 05085727', 'US8829010, 35', 'US8829010, 55', 'PF-05085727, >=98% (HPLC)', '1415637-72-7', 'PF-05085727', '1415637-72-7']	413.157578	2.0359200000000004	positive	mcebio	pluskal_mce_1D2_H14_id
LFMPVTVPXHNXOT-HNNXBMFYSA-N	LFMPVTVPXHNXOT	CCCC(C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1	CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1	GSK2245035	['GSK2245035', '1207629-49-9', 'GSK-2245035', '5L3SX16QBQ', '6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one', '6-amino-7,9-dihydro-2-[(1S)-1-methylbutoxy]-9-[5-(1-piperidinyl)pentyl]-8H-purin-8-one', '8H-Purin-8-one, 6-amino-7,9-dihydro-2-((1S)-1-methylbutoxy)-9-(5-(1-piperidinyl)pentyl)-', 'UNII-5L3SX16QBQ', 'SCHEMBL565847', 'GTPL9254', 'CHEMBL4297492', 'LFMPVTVPXHNXOT-HNNXBMFYSA-N', 'AKOS032954203', 'compound 32 [PMID: 26861551]', 'MS-26512', 'HY-118250', 'CS-0065520', 'F3409-0744', '(S)-6-amino-2-(pentan-2-yloxy)-9-(5-(piperidin-1-yl)pentyl)-7,9-dihydro-8H-purin-8-one', '6-amino-2-[(2S)-pentan-2-yloxy]-9-[5-(piperidin-1-yl)pentyl]-8,9-dihydro-7H-purin-8-one', '6-amino-2-{[(1S)-1-methylbutyl]oxy}-9-[5-(1-piperidinyl) pentyl]-7,9-dihydro-8H-purin-8-one', '6-Amino-2-{[(1S)-1-methylbutyl]oxy}-9-[5-(1-piperidinyl)pentyl]-7,9-dihydro-8H-purin-8-one', '6-amino-2-{[(1S)-1-methylbutyl]oxy}-9[5-(1-piperidinyl) pentyl]-7,9-dihydro-8H-purin-8-one', 'J3.609.218A', 'GSK2245035', 'GSK2245035', '1207629-49-9']	390.274324	2.5538500000000006	negative	mcebio	pluskal_mce_1D2_H14_id
NGEBYTLALFOQKI-UHFFFAOYSA-N	NGEBYTLALFOQKI	O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1	O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1	892489-52-0	['892489-52-0', 'AZD3988', 'AZD-3988', 'Trans-4-[4-[[[5-[(3,4-difluorophenyl)amino]-1,3,4-oxadiazol-2-yl]carbonyl]amino]phenyl]cyclohexaneacetic acid', 'CHEMBL2036730', 'Trans-4-[4-[[[5-[(3,4-difluorophenyl)amino]-1,3,4-oxadiazol-2-yl]carbonyl]amino]phenyl]-cyclohexaneacetic acid', 'SCHEMBL3543232', 'SCHEMBL3543235', 'SCHEMBL24454495', 'BDBM50385398', 'AKOS025142026', 'NCGC00387203-01', 'HY-50861', 'MS-28319', 'DB-078331', 'CS-0004334', 'G13823', '2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid', 'AZD 3988', 'FT-0755333', 'trans-4-[-[[[5-[(3,4-Difluorophenyl)amino]-1,3,4-oxadiazol-2-yl]carbonyl]amino]phenyl]cyclohexaneacetic acid', '892489-52-0', 'AZD3988', '892489-52-0']	456.160912	3.840950000000002	both	mcebio	pluskal_mce_1D2_H14_id
OKBLHQUBMCCFKE-LVCYWYKZSA-N	OKBLHQUBMCCFKE	Cc1c(-c2cc(O)c(CNC(=O)C3CC(O)CN3C(=O)C(NC(=O)C3(F)CC3)C(C)(C)C)cc2)scn1	Cc1c(-c2cc(O)c(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)cc2)scn1	2306193-99-5	['2306193-99-5', 'VH032-cyclopropane-F', 'VH 101, phenol', '(2S,4R)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(2-hydroxy-4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', '(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', 'Phenolic VH101', '(2S,4R)-1-((S)-2-(1-Fluorocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(2-hydroxy-4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', '(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropyl)formamido]-3,3-dimethylbutanoyl]-4-hydroxy-N-{[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide', 'VH032-cyclopropane-F?', 'SCHEMBL21901716', 'EX-A6674', 'AKOS040743266', 'AT11468', 'MS-29844', 'HY-125905', 'CS-0102911', 'EN300-22990404', 'Z4270595533', 'VHL ligand 3; E3 ligase Ligand 19', '2306193-99-5', 'VH032-cyclopropane-F', '2306193-99-5']	532.215569	1.4832699999999992	both	mcebio	pluskal_mce_1D2_H14_id
RQTOOFIXOKYGAN-UHFFFAOYSA-N	RQTOOFIXOKYGAN	CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC	CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC	NEDOCROMIL	['NEDOCROMIL', '69049-73-6', 'Nedocromilum', 'Nedocromilo', '9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid', 'FPL 59002', 'Nedocromilum [Latin]', 'C19H17NO7', 'FPL-59002', '9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid', 'UNII-0B535E0BN0', 'CHEBI:7492', 'DTXSID7023356', '0B535E0BN0', '9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure', 'DTXCID803356', '4H-Pyrano(3,2-g)quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-', '9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid', 'Nedocromilum (Latin)', 'NCGC00182073-02', 'Nedocromilo [Spanish]', '9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid', 'CAS-69049-73-6', 'FPL59002', 'Nedocromil [USAN:INN:BAN]', 'nedocromil calicum', '9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid', 'NEDOCROMIL [MI]', 'NEDOCROMIL [INN]', 'Nedocromil (USAN/INN)', 'NEDOCROMIL [USAN]', 'NEDOCROMIL [VANDF]', 'CHEMBL746', 'SCHEMBL4611', 'NEDOCROMIL [WHO-DD]', 'BIDD:GT0716', 'GTPL7607', 'Nedocromil, >=98% (HPLC)', 'EX-A098', 'R01AC07', 'R03BC03', 'S01GX04', 'BCP22724', 'Tox21_113148', 'MFCD00864606', '9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid', 'AKOS016014051', 'Tox21_113148_1', 'DB00716', 'NCGC00182073-03', 'NCGC00182073-07', 'AC-30178', 'AS-56153', 'HY-13448', 'DB-055217', 'NS00009611', 'C07255', 'D05129', 'EN300-19765926', 'L001326', 'Q416706', 'SR-01000944506', 'SR-01000944506-1', '9-ethyl-4,6-dioxo-10-propylpyrano[5,6-g]quinoline-2,8-dicarboxylic acid', '9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaure', 'FT-0630782', 'NEDOCROMIL', 'Nedocromil', '69049-73-6']	371.100502	3.255510000000001	both	mcebio	pluskal_mce_1D2_H14_id
LNFCWEXGZIEGJW-TXSVMFMRSA-O	LNFCWEXGZIEGJW	CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)C(OCC[N+](C)(C)C)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1	CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1	Rezafungin	"['Rezafungin', 'Rezafungin ion', 'Rezafungin cation', 'Biafungin', 'CD-101', '1396640-59-7', 'REZAFUNGIN [WHO-DD]', 'CHEMBL3989945', 'SCHEMBL23484740', 'GLXC-25143', 'EX-A5920', 'AKOS040736671', 'HY-108009', 'CS-0027142', 'CD101', 'SP-3025', 'J3.555.717B', 'J3.599.425D', ""(4R,5R)-N2-[4-(4'-Pentoxy-1,1'-biphenyl-4-yl)benzoyl]-5-[2-(trimethylaminio)ethoxy]-4-hydroxy-cyclo[L-Orn*-[(3R)-3-methyl-L-Ser-]-[(4R)-4-hydroxy-L-Pro-]-2-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-L-Gly-[(3R)-3-methyl-L-Ser-]-[(3S,4S)-3-hydroxy-4-methyl-L-Pro-]-]"", '1631754-41-0', 'Rezafungin (acetate)', 'Rezafungin acetate', 'CHEMBL3989928', 'EX-A5921', 'HY-108009A', 'MS-32091', 'CS-0114091', 'Biafungin (acetate); CD101 (acetate); SP-3025 (acetate)', 'Rezafungin', 'Rezafungin (acetate)', '1631754-41-0']"	1225.60272	-1.9908799999999955	positive	mcebio	pluskal_mce_1D2_H14_id
ICTVCUOZYWNYHM-UHFFFAOYSA-N	ICTVCUOZYWNYHM	CCCCCCCc1cc(=O)c2ccccc2n1O	CCCCCCCc1cc(=O)c2ccccc2n1O	HQNO	['HQNO', '341-88-8', '2-heptyl-4-hydroxyquinoline n-oxide', 'HOQNO', '2-Heptyl-4-quinolinol 1-oxide', '2-heptyl-1-hydroxyquinolin-4-one', '2-(n-Heptyl)-4-hydroxyquinoline N-oxide', '2-Heptyl-4-hydroxyquinolin-1-ium-1-olate', '2-heptylquinolin-4-ol 1-oxide', '2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE', '2-Heptyl-4-hydroxyquinoline-N-oxide', 'CHEBI:28362', '2-heptyl-4-hydroxyquinoline 1-oxide', '2-n-heptyl-4-hydroxyquinoline-N-oxide', '2-heptyl-1-hydroxy-4(1H)-quinolinone', '4-Quinolinol, 2-heptyl-, 1-oxide', '2-HEPTYL-1-OXY-QUINOLIN-4-OL', 'HQNO?', 'HQNO [MI]', '1FU5S5CG6A', 'SCHEMBL429766', 'CHEMBL1233401', 'CHEMBL4764074', 'SCHEMBL21065453', '1-hydroxy-2-heptyl-4-quinolone', 'DTXSID20955644', 'CHEBI:157768', 'HQNO2-Heptyl-4-quinolinol 1-oxide', '2 heptyl 4 hydroxyquinoline 1 oxide', 's8970', 'AKOS040759397', 'DB07918', '2-Heptyl-1-hydroxyquinolin-4(1H)-one', '185855-01-0', 'AS-82836', 'DB-251511', 'NS00068535', '2-heptyl-1-hydroxy-1,4-dihydroquinolin-4-one', 'C04284', 'D81225', 'J-019483', 'Q27097153', 'Z1436474324', '2-HEPTYL-4-HYDROXYQUINOLINE-1-OXIDE', 'MFCD00057295', '1-Hydroxy-2-heptylquinoline-4(1H)-one', 'HQNO', 'HQNO', '341-88-8']	259.157229	4.168460000000003	both	mcebio	pluskal_mce_1D2_H14_id
ANMLJLFWUCQGKZ-UHFFFAOYSA-N	ANMLJLFWUCQGKZ	O=C1OC(OC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nccc2)c2ccccc12	O=C1OC(OC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nccc2)c2ccccc12	Talniflumate	"['Talniflumate', '66898-62-2', 'Somalgen', 'Lomucin', 'Talniflumato', 'BA 7602-06', 'Ba-7602-06', 'Phthalidyl 2-(3-trifluoromethylanilino)nicotinate', 'BA7602-06; Somalgen', 'JFK78S0U9S', 'DTXSID3046740', '[(1R)-3-oxo-1H-2-benzofuran-1-yl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate', '3-Phthalidyl ester of 2-((3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylic acid', 'NCGC00167754-01', '3-Ftalidilico del acido 2-((3-(trifluormetil)fenil)amino)-3-piridincarboxilico', '2-[[3-(Trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid 1,3-dihydro-3-oxo-1-isobenzofuranyl ester', 'DTXCID1026740', 'Talniflumatum', 'Talniflumate [USAN:INN]', 'Talniflumatum [INN-Latin]', '3-Oxo-1,3-dihydroisobenzofuran-1-yl 2-((3-(trifluoromethyl)phenyl)amino)nicotinate', 'Talniflumato [INN-Spanish]', '3-Pyridinecarboxylic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 1,3-dihydro-3-oxo-1-isobenzofuranyl ester', 'CAS-66898-62-2', 'UNII-JFK78S0U9S', 'BRN 0503261', 'Somalgen (TN)', '3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 1,3-dihydro-3-oxo-1-isobenzofuranyl ester', 'Phthalidyl 2-(alpha,alpha,alpha-trifluoro-m-toluidino)nicotinate', 'TALNIFLUMATE [MI]', 'Talniflumate (USAN/INN)', 'TALNIFLUMATE [INN]', '2-(alpha,alpha,alpha-Trifluoro-m-toluidino)nicotinic acid phthalidyl ester', 'TALNIFLUMATE [USAN]', '(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate', '3-Ftalidilico del acido 2-((3-(trifluormetil)fenil)amino)-3-piridincarboxilico [Spanish]', 'SCHEMBL23691', 'TALNIFLUMATE [MART.]', 'TALNIFLUMATE [WHO-DD]', 'CHEMBL1081506', 'CHEBI:91991', 'HMS3269M13', 'HMS3413D19', 'HMS3677D19', 'MSI-1995', 'Phthalidyl 2-(alpha,alpha,alpha,-trifluoro-m-toluidino)nicotinate', 'Tox21_112584', 'MFCD00866135', 's6439', 'AKOS015895754', 'Tox21_112584_1', 'DB09295', 'KS-5130', 'NICOTINIC ACID, 2-(alpha,alpha,alpha-TRIFLUORO-m-TOLUIDINO)-, PHTHALIDYL ESTER', 'NCGC00167754-02', 'AC-14144', 'HY-103370', 'CS-0027765', 'FT-0630769', 'T3101', 'D02701', 'T72807', 'A835581', 'BRD-A98378129-001-01-4', 'Q22075910', ""phthalidyl 2-(3'-trifluormethylanilino)-pyridin-3-carboxylate"", 'phthalidyl 2-(3-trifluoromethylanilino)-3-pyridinecarboxylate', 'Phthalidyl 2-(.alpha.,.alpha.,.alpha.-trifluoro-m-toluidino)nicotinate', '2-(.alpha.,.alpha.,.alpha.-Trifluoro-m-toluidino)nicotinic acid phthalidyl ester', '3-oxo-1,3-dihydroisobenzofuran-1-yl 2-(3-(trifluoromethyl)phenylamino)nicotinate', 'Nicotinic acid, 2-(.alpha.,.alpha.,.alpha.-trifluoro-m-toluidino)-, phthalidyl ester', '(3-oxo-1H-isobenzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate;Talniflumate', '2-[[3-(Trifluoromethyl)phenyl]amino]-1,3-dihydro-3-oxo-1-isobenzofuranyl 3-pyridinecarboxylic acid ester', '2-[3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid (3-oxo-1H-isobenzofuran-1-yl) ester', 'DB-054972', 'Talniflumate', 'Talniflumate', '66898-62-2']"	414.082742	3.889940000000002	positive	mcebio	pluskal_mce_1D2_H14_id
WDDPHFBMKLOVOX-AYQXTPAHSA-N	WDDPHFBMKLOVOX	Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1	Clofarabine	"['Clofarabine', '123318-82-1', 'Clolar', 'Evoltra', 'Clofarex', 'CAFdA', 'Cl-F-Ara-A', 'C1-F-Ara-A', 'clofarabina', 'clofarabinum', '(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol', '2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine', 'CHEBI:681569', '2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine', 'UNII-762RDY0Y2H', '9H-Purin-6-amine, 2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-', 'Cl-F-araA', '762RDY0Y2H', '(2R,3R,4S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol', 'DTXSID5046437', 'NSC-759857', '(2R,3R,4S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol', 'DTXCID3026437', ""2-chloro-2'-arabino-fluoro-2'-deoxyadenosine"", ""2-chloro-9-(2'-deoxy-2'-fluoro-beta-D-arabinofuranosyl)adenine"", '2-Chloro-9-(2-deoxy-2-fluoro-b-D-arabinofuranosyl)-9H-purin-6-amine', 'MFCD00871077', 'NSC 759857', 'Clofarabine [USAN]', 'CLOFARABINE (MART.)', 'CLOFARABINE [MART.]', 'C10H11ClFN5O3', '2-Chloro-9-(2-Deoxy-2-Fluoro-B -D-Arabinofuranosyl)-9h-Purin-6-Amine', '(2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol', 'Clolar (TN)', 'CAS-123318-82-1', ""2-Cl-2'-F-araA"", 'Clofarabin', 'Clofarabine [USAN:INN:BAN]', 'NSC606869', 'NCGC00164553-01', 'CLOFARABINE [MI]', 'CLOFARABINE [INN]', 'CLOFARABINE [JAN]', ""2 Chloro 2' fluoroarabino 2' deoxyadenosine"", ""2-chloro-2'-fluoroarabino-2'-deoxyadenosine"", ""2 Chloro 2' arabino fluoro 2' deoxyadenosine"", 'CLOFARABINE [VANDF]', 'Clofarabine,Clolar, Evoltra', 'SCHEMBL9040', 'CHEMBL1750', 'CLOFARABINE [WHO-DD]', 'MLS003915615', 'Clofarabine (JAN/USAN/INN)', 'CLOFARABINE [EMA EPAR]', '2-chloro-9-(2-deoxy-2-fluoroarabinofuranosyl)adenine', 'GTPL6802', 'CHEBI:47311', 'Clofarabine, >=98% (HPLC)', 'CLOFARABINE [ORANGE BOOK]', 'L01BB06', 'WDDPHFBMKLOVOX-AYQXTPAHSA-N', '2-chloro-9-(2-deoxy-2-fluoro-beta-D-arbinofuranosyl)adenine', 'HMS2090A07', 'HMS3413J15', 'HMS3677J15', 'BCP23422', 'HY-A0005', 'Tox21_112182', 'AC-274', 'BDBM50247921', 's1218', 'AKOS005063562', 'AKOS015919355', 'Tox21_112182_1', 'BCP9000540', 'CCG-264865', 'CS-0373', 'DB00631', 'SAR-393590', 'NCGC00164553-02', 'NCGC00164553-05', 'AS-12958', 'SMR002530055', 'BCP0726000280', 'NS00007160', 'SW218080-2', 'D03546', 'EN300-123437', 'AB00430247-03', 'AB00430247-04', 'AB00430247_06', 'SR-01000930565', 'Q5134875', 'SR-01000930565-3', 'Z1551900487', '2-chloro-9-(2-deoxy-2-fluoro-beta-d-arabinofuranosyl)-adenine', '2-Chloro-9-(2-deoxy-2-fluoro-?-D-arabinofuranosyl)-9H-purin-6-amine', '9h-purin-6-amine, 2-chloro-9-(2-deoxy-2-fluoro-beta-d-arabinofuranosyl)', '9H-Purine-6-amine,2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-', '2-CHLORO-9-(2-DEOXY-2-FLUORO-.BETA.-D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE', '9H-PURIN-6-AMINE, 2-CHLORO-9-(2-DEOXY-2-FLUORO-.BETA.-D-ARABINOFURANOSYL)', ""(2R,3R,4S,5R)-5-(6-Amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol 2-chloro-2''-arabino-fluoro-2''-deoxyadenosine"", ""(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol, 2-chloro-2'-arabino-fluoro-2'-deoxyadenosine"", 'Clofarabine; Clofarex; Clolar; Evoltra; 2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine; 2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine', 'CFB', 'ACT05522', 'Clofarabine', 'Clofarabine', '123318-82-1']"	303.053445	-1.15843	both	mcebio	pluskal_mce_1D2_H14_id
XQVKQEFQGYTUAR-VHBRHXFYSA-N	XQVKQEFQGYTUAR	O=C(OC1C(O)C(Oc2cc(O)c(C(=O)CCc3ccccc3)c(O)c2)OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)OC21)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c(C(=O)CCc3ccccc3)c(O)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1	thonningianin A	['thonningianin A', '271579-11-4', 'CHEBI:66227', '[(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate', 'CHEMBL510229', 'HY-N4084', 'BDBM50459497', 'AKOS032946059', 'MS-31623', 'CS-0032081', 'Q27134767', 'thonningianin A', 'Thonningianin A', '271579-11-4']	874.159258	-3.1855899999999977	missing	mcebio	pluskal_mce_1D2_H14_id
JOWXJLIFIIOYMS-UHFFFAOYSA-N	JOWXJLIFIIOYMS	COc1ncc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1	COc1ncc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1	CUDC-907	['CUDC-907', 'Fimepinostat', '1339928-25-4', 'CUDC907', 'CUDC 907', 'PI3K/HDAC Inhibitor', 'Fimepinostat [USAN]', 'N-hydroxy-2-(((2-(6-methoxypyridin-3-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)(methyl)amino)pyrimidine-5-carboxamide', 'N-hydroxy-2-[[2-(6-methoxypyridin-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide', '3S9RX35S5X', 'CHEMBL3622533', 'N-Hydroxy-2-[{[2-(6-methoxypyridin-3-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}(methyl)amino]pyrimidine-5-carboxamide', 'PI3K/HDAC Inhibitor centn', 'UNII-3S9RX35S5X', '5-PYRIMIDINECARBOXAMIDE, N-HYDROXY-2-(((2-(6-METHOXY-3-PYRIDINYL)-4-(4-MORPHOLINYL)THIENO(3,2-D)PYRIMIDIN-6-YL)METHYL)METHYLAMINO)-', '5-pyrimidinecarboxamide, N-hydroxy-2-[[[2-(6-methoxy-3-pyridinyl)-4-(4-morpholinyl)thieno[3,2-d]pyrimidin-6-yl]methyl]methylamino]-', 'N-hydroxy-2-({[2-(6-methoxypyridin-3-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}(methyl)amino)pyrimidine-5-carboxamide', 'Fimepinostat (USAN/INN)', 'FIMEPINOSTAT [INN]', 'Fimepinostat (CUDC-907)', 'MLS006010994', 'FIMEPINOSTAT [WHO-DD]', 'GTPL8952', 'SCHEMBL1284705', 'DTXSID90712307', 'EX-A742', 'JOWXJLIFIIOYMS-UHFFFAOYSA-N', 'HMS3656H04', 'HMS3673E03', 'BCP06870', 'BDBM50188961', 'MFCD22420823', 'NSC771751', 's2759', 'AKOS026750340', 'CCG-269763', 'CS-1610', 'CUDC-907 (PI3K/HDAC InhibitorI)', 'DB11891', 'NSC-771751', 'PI3K/HDAC INHIBITOR CUDC-907', 'SB16569', 'CUDC-907 (PI3K/HDAC InhibitorI)?', 'NCGC00346692-01', 'NCGC00346692-04', 'NCGC00346692-11', 'AC-30227', 'AS-57131', 'DA-34958', 'HY-13522', 'SMR004702794', 'DB-057451', 'NS00072982', 'SW219871-1', 'D11319', 'J-690133', 'Q27076926', 'FT-0700168', 'CUDC-907', 'Fimepinostat', '1339928-25-4']	508.164122	0.0024100000000027	both	mcebio	pluskal_mce_1D2_H15_id
RTCOGUMHFFWOJV-UHFFFAOYSA-N	RTCOGUMHFFWOJV	COc1nc(NC(=O)NS(=O)(=O)c2c(C(=O)N(C)C)cccn2)nc(OC)c1	COc1nc(NC(=O)NS(=O)(=O)c2c(C(=O)N(C)C)cccn2)nc(OC)c1	Nicosulfuron	['Nicosulfuron', '111991-09-4', 'Milagro', 'Motivell', 'Accent (herbicide)', 'SL 950', 'Nicosulfuron [ISO]', 'CHEBI:7554', 'DTXSID6034764', '2-(N-((4,6-Dimethoxypyrimidin-2-yl)carbamoyl)sulfamoyl)-N,N-dimethylnicotinamide', 'CG297D9264', '3-Pyridinecarboxamide, 2-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-N,N-dimethyl-', '2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-N,N-dimethylpyridine-3-carboxamide', '2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-pyridine-3-carboxamide', '2-[[[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-N,N-dimethyl-3-pyridinecarboxamide', 'Accent (pesticide)', 'DPX-V 9360', 'HU 195', 'DPX-V9636', 'EPA Pesticide Chemical Code 129008', 'Nicosulphuron', 'CCRIS 9496', 'UNII-CG297D9264', 'HSDB 7950', '2-(((((4,6-DIMETHOXY-2-PYRIMIDINYL)AMINO)CARBONYL)AMINO)SULFONYL)-N,N-DIMETHYL-3-PYRIDINECARBOXAMIDE', 'NOSTOC', 'NICOSULFURON [MI]', '2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide', 'SCHEMBL22938', 'CHEMBL2251450', 'DTXCID4014764', 'DPX-V9360', 'HY-B1876', 'Tox21_301842', 'MFCD00203303', 'MU-495', 'SL-950', 'ZINC01532072', 'AKOS015851875', 'KS-5068', 'NCGC00255581-01', 'AC-12593', 'DB-041026', 'CAS-111991-09-4', 'CS-0013942', 'NS00008411', 'Nicosulfuron, PESTANAL(R), analytical standard', 'J-002683', 'Q1871615', '2-((4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE', '2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-N,N-dimethylnicotinamide', '2-{[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-N,N-dimethylnicotinamide', '2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N,N-dimethylpyridine-3-carboxamide', '3-Pyridinecarboxamide, 2-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)--N,N-dimethyl-', 'Nicosulfuron; 2-[(4,6-Dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-pyridine-3-carboxamide', 'FT-0631059', 'FT-0653637', 'FT-0672692', 'Nicosulfuron', 'Nicosulfuron', '111991-09-4']	410.100853	-1.3671499999999974	missing	mcebio	pluskal_mce_1D2_H15_id
QYIYFLOTGYLRGG-GPCCPHFNSA-N	QYIYFLOTGYLRGG	NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	cefaclor	['cefaclor', '53994-73-3', 'Cephaclor', 'Ceclor', 'Cefaclor anhydrous', 'Cefaclorum', 'Kefral', 'Panoral', 'Raniclor', 'Cefaclor [INN]', 'Cefaclor hydrate', '143059-69-2', 'Cefaclorum [INN-Latin]', '3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid', 'S 6472', 'CHEBI:3478', 'CCL', '3Z6FS3IK0K', 'MLS000069617', '(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-aminophenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)-', 'DTXSID3022748', '53994-73-3 (free)', 'Cefaclor Impurity C', 'MFCD00151471', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00022612-04', 'Alfacet', 'SMR000058250', '(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXCID002748', 'Dystaclor MR', 'L-Kefral', 'Ceclor CD', 'Alenfral (TN)', '(6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'CAS-53994-73-3', 'UNII-3Z6FS3IK0K', 'CefaclorImpurityC', 'S-6472', 'Cefaclor,(S)', '(6R,7R)-7-(((2R)-2-AMINO-2-PHENYLACETYL)AMINO)-3-CHLORO-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-2-AMINO-2-PHENYLACETYL)AMINO)-3-CHLORO-8-OXO-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)-', 'EINECS 258-909-5', 'Cefaclor (JP17)', 'Spectrum_001070', 'SpecPlus_000947', 'CEFACLOR [JAN]', 'CEFACLOR [MI]', 'Prestwick0_000485', 'Prestwick0_001102', 'Prestwick1_000485', 'Prestwick1_001102', 'Prestwick2_000485', 'Prestwick2_001102', 'Prestwick3_000485', 'Prestwick3_001102', 'Spectrum2_001189', 'Spectrum3_001858', 'Spectrum4_000093', 'Spectrum5_001727', 'CEFACLOR [WHO-DD]', 'CHEMBL680', 'Epitope ID:117133', 'SCHEMBL33540', 'BSPBio_000349', 'BSPBio_001204', 'BSPBio_003276', 'KBioGR_000386', 'KBioSS_001550', 'cid_51039', 'MLS001424193', 'DivK1c_007043', 'SPECTRUM1500771', 'SPBio_001237', 'SPBio_002270', 'SPBio_003082', 'BPBio1_000385', 'BPBio1_001326', 'BDBM42131', 'KBio1_001987', 'KBio2_001550', 'KBio2_004118', 'KBio2_006686', 'KBio3_002777', 'QYIYFLOTGYLRGG-GPCCPHFNSA-N', 'BCPP000294', 'HMS1571M06', 'HMS1921G22', 'HMS2052C11', 'HMS2092K08', 'HMS2233M13', 'Pharmakon1600-01500771', '(6R,7R)-7-[[(2S)-2-amino-1-oxo-2-phenylethyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'HY-B0198', 'Tox21_110880', 'CCG-40264', 'NSC757422', 'AKOS024282614', 'Tox21_110880_1', 'BCP9000501', 'Cefaclor, analytical reference material', 'DB00833', 'NC00354', '7beta-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-3,4-didehydrocepham-4-carboxylic acid', 'NCGC00015260-22', 'NCGC00022612-05', 'NCGC00022612-06', 'NCGC00022612-07', 'NCGC00022612-10', 'NCGC00022612-11', '7-((2R)-2-amino-2-phenylacetylamino)(7R,7aR)-3-chloro-6-oxo-2H,7H-azetidino[2, 1-b]1,3-thiazine-4-carboxylic acid', 'AS-74992', 'CEFACLOR IMPURITY C [EP IMPURITY]', 'SBI-0051606.P002', 'AB00052174', 'C3478', 'NS00000499', 'A12614', 'C-2461', 'C06877', 'D00256', 'AB00052174_15', 'AB00052174_16', 'Cefaclor, Antibiotic for Culture Media Use Only', 'A900728', 'EN300-19651305', 'Q415167', 'SR-05000001556', 'SR-05000001556-1', 'BRD-K20338176-002-03-5', '7-(D-2-AMINO-2-PHENYLACETAMIDO)-3-CHLORO-3-CEPHEM-4-CARBOXYLIC', '(6R,7R)-7-((S)-2-amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[(R)-2-AMINO-2-PHENYLACETAMIDO]-3-CHLORO-8-OXO-5-THIA-1-AZABICYCLO[4,2,0]OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-chloro-8-oxo-, (6R-(6-alpha,7-beta(R*)))-', '8XI', 'cefaclor', 'Cefaclor', '53994-73-3']	367.039355	0.5665900000000004	missing	mcebio	pluskal_mce_1D2_H15_id
RETRVWFVEFCGOK-RMKNXTFCSA-N	RETRVWFVEFCGOK	COc1c(C=CC(=O)c2cc(CC=C(C)C)c(O)cc2)ccc(O)c1O	COc1c(/C=C/C(=O)c2cc(CC=C(C)C)c(O)cc2)ccc(O)c1O	Licochalcone D	['Licochalcone D', '144506-15-0', 'Licochalcone d [MI]', '2-Propen-1-one, 3-(3,4-dihydroxy-2-Methoxyphenyl)-1-[4-hydroxy-3-(3-Methyl-2-butenyl)p henyl]-, (E)-', '3P0SH94V09', '(2E)-3-(3,4-Dihydroxy-2-methoxyphenyl)-1-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-2-propen-1-one', '(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one', '2-Propen-1-one, 3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-, (2E)-', '2-Propen-1-one, 3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-, (E)-', '(E)-3-(3,4-Dihydroxy-2-methoxyphenyl)-1-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)prop-2-en-1-one', 'UNII-3P0SH94V09', 'CHEMBL1644932', 'SCHEMBL25622940', 'DTXSID00162738', 'HY-N4187', 'BDBM50483309', 'LMPK12120425', 's6899', 'AKOS037515337', 'MS-25526', 'XL173147', 'CS-0032380', 'E88806', 'Q27257833', 'Licochalcone D', 'Licochalcone D', '144506-15-0']	354.146724	2.203030000000001	both	mcebio	pluskal_mce_1D2_H15_id
JGWRKYUXBBNENE-UHFFFAOYSA-N	JGWRKYUXBBNENE	FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1	FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1	Pexidartinib	"['Pexidartinib', '1029044-16-3', 'PLX3397', 'PLX-3397', 'Turalio', 'Pexidartinib (PLX3397)', 'CML-261', 'Pexidartinib [INN]', 'pexidartinibum', 'UNII-6783M2LV5X', 'Pexidartinib [USAN]', '6783M2LV5X', '5-((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine', 'CHEMBL3813873', 'CHEBI:145373', 'MFCD28900745', '3-Pyridinemethanamine, N-(5-((5-chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-2-pyridinyl)-6-(trifluoromethyl)-', '5-[(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-{[6-(Trifluoromethyl)pyridin-3-Yl]methyl}pyridin-2-Amine', '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine', '5-((5-CHLORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL)-N-((6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHYL)PYRIDIN-2-AMINE', '5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine', 'PEXIDARTINIB [MI]', 'Pexidartinib(PLX3397)', 'Pexidartinib (USAN/INN)', 'Pexidartinib [USAN:INN]', 'PEXIDARTINIB [WHO-DD]', 'GTPL8710', 'SCHEMBL1267310', 'EX-A589', 'JGWRKYUXBBNENE-UHFFFAOYSA-N', 'DTXSID301026482', 'HMS3886D19', 'BCP15183', 'PLX 3397', 'BDBM50177716', 'NSC789300', 'NSC793434', 'NSC800843', 's7818', 'AKOS026750359', 'CCG-268862', 'DB12978', 'NSC-789300', 'NSC-793434', 'NSC-800843', 'SB19178', 'NCGC00480774-01', 'NCGC00480774-06', 'AC-30300', 'AS-74915', 'HY-16749', 'SY047897', 'FT-0699505', 'NS00073377', 'PLX 3397;PLX3397;PL-X3397', 'D11270', 'A856116', 'EN300-20611078', 'J-690008', 'Q25100640', 'B0084-470807', ""2(S)-Amino-3-(4-{2-amino-6-[2,2,2-trifluoro-1-(3'-fluoro-biphenyl-4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid hydrochloride"", '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridyl]methyl]pyridin-2-amine', '5-[[5-Chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-2-[[[6-(trifluoromethyl)-3-pyridyl]methyl]amino]pyridine', 'N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine', 'N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine;Pexidartinib', 'DA-48267', 'Pexidartinib', 'Pexidartinib', '1029044-16-3']"	417.096808	4.200130000000002	both	mcebio	pluskal_mce_1D2_H15_id
YIIRVUDGRKEWBV-CZUXAOBFSA-N	YIIRVUDGRKEWBV	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C=COC1=O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C/C=C1\C=COC1=O	Dehydroandrographolide	['Dehydroandrographolide', '134418-28-3', '010E4IV714', '14,15-Anhydroandrographolide, (1S)-', '2(3H)-Furanone, 3-(2-((1S,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)-, (3E)-', 'UNII-010E4IV714', '(3E)-3-[2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one', 'DTXSID301314463', 'HY-N0676', 's3807', 'AKOS030526088', 'CCG-267836', 'CS-3654', 'AS-57688', '(E)-3-(2-((1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)furan-2(3H)-one', 'Dehydroandrographolide', 'Dehydroandrographolide', '134418-28-3']	332.198759	3.115400000000002	missing	mcebio	pluskal_mce_1D2_H15_id
NNJVILVZKWQKPM-UHFFFAOYSA-N	NNJVILVZKWQKPM	CCN(CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	lidocaine	"['lidocaine', '137-58-6', 'Lignocaine', 'Xylocaine', '2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide', 'Lidoderm', 'Alphacaine', 'Duncaine', 'Esracaine', 'Xylestesin', 'Cappicaine', 'Gravocain', 'Leostesin', 'Maricaine', 'Solarcaine', 'Isicaina', 'Solcain', 'Xylocain', 'L-Caine', 'Isicaine', 'Xylocitin', 'Rucaina', 'Xilina', 'Xycaine', 'Cito optadren', 'Anestacon', 'Lida-Mantle', 'Dentipatch', 'Xylotox', ""2-(Diethylamino)-2',6'-acetoxylidide"", 'Lidocainum', 'Lignocainum', 'Cuivasil', 'Jetocaine', 'Remicaine', 'Xilocaina', 'Xyloneural (free base)', 'Dalcaine', '2-Diethylamino-N-(2,6-dimethylphenyl)acetamide', 'Lidocaina', 'ELA-Max', 'Acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)-', 'ZTlido', 'Diethylaminoaceto-2,6-xylidide', ""2',6'-Acetoxylidide, 2-(diethylamino)-"", 'Versatis', 'Ztilido', 'alpha-Diethylamino-2,6-dimethylacetanilide', 'Lidocainum [INN-Latin]', 'Lidocaina [INN-Spanish]', 'CHEBI:6456', 'alfa-Dietilamino-2,6-dimetilacetanilide', 'HSDB 3350', 'EINECS 205-302-8', 'NSC 40030', 'NSC-40030', 'Lidocaton', 'BRN 2215784', 'ALGRX 3268', 'ALGRX-3268', 'Lidocaine (Standard)', 'DTXSID1045166', 'UNII-98PI200987', 'Xylocaine (TN)', 'CHEMBL79', 'MFCD00026733', 'LIDOPEN', '2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide', 'N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide', 'Diethylaminoacet-2,6-xylidide', 'MLS000069724', 'EMLA COMPONENT LIDOCAINE', '98PI200987', 'DTXCID9025166', 'ORAQIX COMPONENT LIDOCAINE', 'SYNERA COMPONENT LIDOCAINE', 'Xllina', 'Lidocaine [USP:INN:BAN:JAN]', 'FORTACIN COMPONENT LIDOCAINE', 'LIDOCAINE COMPONENT OF EMLA', '4-12-00-02538 (Beilstein Handbook Reference)', 'NSC40030', 'LIDOCAINE COMPONENT OF ORAQIX', 'LIDOCAINE COMPONENT OF SYNERA', ""2-diethylamino-2',6'-acetoxylidide"", 'LANABIOTIC COMPONENT LIDOCAINE', 'LIDOCAIN COMPONENT OF FORTACINE', 'Lidocaine (VAN)', 'ROCEPHIN KIT COMPONENT LIDOCAINE', '.alpha.-Diethylaminoaceto-2,6-xylidide', 'LIDOCAINE COMPONENT OF LANABIOTIC', 'NCGC00015611-10', 'Xilocaina [Italian]', 'Dilocaine', 'SMR000058189', '.alpha.-(Diethylamino)-2,6-acetoxylidide', 'LIDOCAINE COMPONENT OF ROCEPHIN KIT', 'Lidocainum (INN-Latin)', 'DIETHYLAMINO-2,6-DIMETHYLACETANILIDE', 'Lidocaina (INN-Spanish)', '.alpha.-Diethylamino-2,6-dimethylacetanilide', '.omega.-Diethylamino-2,6-dimethylacetanilide', 'LIDOCAINE (MART.)', 'LIDOCAINE [MART.]', 'LIDOCAINE (USP-RS)', 'LIDOCAINE [USP-RS]', 'N-(2,6-Dimethylphenyl)-N2,N2-diethylglycinamide', '2-(Diethylamino)-N-(2,6-Dimethylphenyl)ethanamide', 'EMBOLEX', 'LIDOCAINE (EP MONOGRAPH)', 'LIDOCAINE [EP MONOGRAPH]', 'LIDOCAINE (USP MONOGRAPH)', 'Lidocaine (USP:INN:BAN:JAN)', 'LIDOCAINE [USP MONOGRAPH]', 'Dentipatch (TN)', '91484-71-8', 'CAS-137-58-6', 'LQZ', '2-2EtN-2MePhAcN', 'alfa-Dietilamino-2,6-dimetilacetanilide [Italian]', 'Aspercreme', 'Promescent', 'Scalpanumb', 'Anecream', 'Anorectal', 'AnorectalEquate', 'Auebliss', 'Dermalid', 'Lidicaine', 'Lidocain', 'Lidocan', 'Lidocane', 'Lidocanna', 'Lidocare', 'Lidoflex', 'Lidopac', 'Lidosol', 'Lidoxryl', 'Mericaine', 'Nothing', 'Prolayed', 'Qualigens', 'Vonaflex', 'Alivio', 'RectaSmoothe', 'Xyline', 'AsperFlex', 'Lidocaine creme', 'Lignocaine base', 'MediRelief', 'Zensa', 'HemAway', 'LidaFlex', 'LidoBand', 'MediNumb', 'Deeveeant Numb', 'Lidocaine Cream', 'Lidocaine Spray', 'Dr Sabharwals', 'Dynamo Delay', 'Elemar Patch', 'Lidocaine Dry', 'Lidocaine Hl', 'Recovery Numb', 'Steady Freddy', 'Tiger delayspray', 'Will Relieve', 'LidoPure Patch', 'Bottoms Up', 'Curist Lidocaine', 'Greencaine Blast', 'Lidocaine Lotion', 'Liquid Sex', 'Quick Numb', 'Sole Serum', 'Blue Tube', 'Lido King', 'LidocaineHClH2O', 'Lidovix L', 'Numb Nuts', 'RadX', 'AnorectalWalgreens', 'Burn ReliefCVS', 'equaline lidocaine', 'FranklyNumb 2', 'Lidocream 4', 'Lidocream 5', 'Topicaine 5', 'Anecream 5', 'Burn ReliefLeader', 'Burn ReliefRelief', 'CBD pain cream', 'Lidocare03', 'LidoFLEX Elbow', 'Afassco Burn Gel', 'Aloe Burn Relief', 'Lidocaine, powder', 'Pain Relief Body', 'Lido Rx', 'LidoFLEX Heel', 'Pain free IV', 'Zovacil 5', '4% Lidocaine', '5% Lidocaine', 'Burn Relief Spray', 'Lidocaine 5%', 'Lidocaine-4%', 'Lidocream 10', 'LidoFLEX Shoulder', 'Rectal Care Cream', 'Lidocaine Anorectal', 'Sheffield Lidocaine', 'Hunter Beach 4%', 'Leader Burn Relief', 'LMR Plus', 'Meijer Burn Relief', 'Meijer Pain Relief', 'Numbed As FXXK', 'Simply Numb Endure', '2-Diethylamino-N-(2,6-dimethyl-phenyl)-acetamide', 'lidocain cream 5%', 'Dr. Richs Numbing', 'KYDuration for Him', 'KYDuration for Men', 'Assured Pain Relief', 'curist lidocaine can', 'DCH Numbing Relief', 'Gen7T', 'Instant Burn Relief', 'Lidocaine Gel Patch', 'Lmx4', 'Lmx5', 'N1-(2,6-dimethylphenyl)-N2,N2-diethylglycinamide', 'Lidocaine 3 percent', 'Zingo (Salt/Mix)', 'DermacinRx PHN Pak', 'Lidocaine 0.5%', 'Lidocaine 5 Percent', 'Lidocaine 5% cream', 'Lidocaine-3.9%', 'N-(2,6-Dimethylphenyl)-2-{(2,2,2-~2~H_3_)ethyl[(~2~H_5_)ethyl]amino}ethanimidic acid', 'ASTERO', 'Basic Care Lidocaine', 'BEAUELI', 'BENGAY', 'health mart lidocaine', 'Lidocaine 4% Cream', 'Lidocaine 4% Patch', 'Lidocaine Patch 5%', 'LIDOCORE', 'LUBRICAINE', 'NUMB', 'PANTIN', 'Tattoo Numbing Cream', 'BENGAYGinger Citrus', 'Kope Pain relief gel', 'N-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide', 'Fast Freeze Lidocaine', 'Lidocaine 0.50%', 'Lidocaine Pain Relief', 'Lidocaine, 0.5%', 'AspercremeLidocaine XL', 'Formula 2 Skin Care', 'GoodSense Pain Relief', 'Rite Aid Rectal Care', 'SUNMED MOTION', 'Burn Relief Continuous', 'CDS1_000283', 'Curist Lidocaine Patch', 'Hemorrhoid Pain Relief', 'Omeza Lidocaine Lavage', 'STAMA PRO', 'TATOO CARE', 'Aramark Star Burn Gel', 'HemRid Anorectal Cream', 'SolmateBurn Relief Gel', 'Swiss Navy EnduranceRx', 'BENGAYTropical Jasmine', 'Curist Lidocaine Relief', 'Desert Harvest Releveum', 'Gigi Anesthetic Numbing', 'Hemorrhoid Relief Cream', 'Lansinoh Pain Relieving', 'Lidocaine (Alphacaine)', 'Lidocaine Numbing Cream', 'Numb520', 'Simplicity Desensitizing', 'Spectrum_001118', 'Blue-Emu Lidocaine Dry', 'Lidothesin (Salt/Mix)', 'LUBRICAINE 5', 'Xyloneural (Salt/Mix)', 'Absorbine jr. Lidocaine', 'Lidocaine 5% Anorectal', 'LIPOCAINE 5', 'PROPLEX LIDOCAINE', 'ASPERFLEX 24HRS', 'LIDOCAINE [INN]', 'LIDOCAINE [JAN]', 'Opera_ID_385', 'Burn Relief Professional', 'Curist Hemorrhoid Relief', 'Flanax Back Pain Relief', 'Inkeeze Original B Numb', 'LIDOCAINE [MI]', 'Lidocaine Pain Relieving', 'Pain Relieving Burn Gel', 'Walgreens Pain Relieving', 'Walgreens Sunburn Relief', 'JUANCHI Tattoo Numbing', 'KAISASA Tattoo Numbing', 'Natureplex Lidocaine 4%', 'Rectal Care CreamRevivol', 'Universal PAIN RELIEF', 'LIDOCAINE [HSDB]', 'LIDOCAINE [INCI]', 'Lidocaine 4% Gel Patch', 'Numb 100', 'Numb 520', 'Aspercreme With Lidocaine', 'Male Genital Desensitizer', 'Maybridge1_002571', 'Prestwick0_000050', 'Prestwick1_000050', 'Prestwick2_000050', 'Prestwick3_000050', 'Spectrum2_001343', 'Spectrum3_001392', 'Spectrum4_000070', 'Spectrum5_001549', 'Burn ReliefSignature Care', 'LIDOCAIN 5%', 'LIDOCAINE [VANDF]', 'Lopac-L-5647', 'Frost Lidocaine with Aloe', 'Lidaform HC (Salt/Mix)', 'AssuredBikini Smooth Cream', 'LIDOCAINE 30%', 'Lidocaine Anesthetic Cream', 'Lidocare Arm, Neck, Leg', 'Moshe Numbing Hemorrhoidal', 'Tough Love Pain Relieving', 'DYNAMO DELAYBlack Label', 'Lidocaine 4% Fabric Tape', 'Pain Relief 4% Lidocaine', 'PARAAID Burn Relief Gel', 'Brazzers Anal Desensitizing', 'Burn Relief Extra Strength', 'Epitope ID:116205', 'GEN 7T', 'Lidocaine 4 Percent PLUS', 'Oheal Tattoo Numbing Cream', 'SWISS NAVY Endurance Rx', 'Adellina TATTOO NUMBING', 'Aspercreme with LidocaineXL', 'Burn Relief Aloe Vera Gel', 'Lidamantle HC (Salt/Mix)', 'Lidocaine HCL USP, 4%', ""2', 2-(diethylamino)-"", 'ANORECTAL Lidocaine Cream', 'LIDOCAINE [WHO-DD]', 'LIDOCAINE [WHO-IP]', 'Neosporin Plus (Salt/Mix)', 'Pro Comfort 8 Hours Patch', 'Base Numb Topical Anorectal', 'Bikini Zone Medicated Creme', 'LidoFLEX Flex Strip Double', 'Microcaine Topical Analgesic', 'Premium Lidocaine 5% Extra', 'PAIN RELIEF LIDOCAINE', 'Albertsons Pain Relief Patch', 'Bed Bug Instant Bite Relief', 'careone lidocaine pain relief', 'Lopac0_000669', 'SCHEMBL15689', 'AOBBIY Tattoo Numbing Cream', 'BSPBio_000179', 'BSPBio_001359', 'BSPBio_003004', 'KBioGR_000079', 'KBioGR_000599', 'KBioSS_000079', 'KBioSS_001598', 'LidoFLEXElbow, Single Pouch', 'Amino Rip Muscle Pain Relief', 'Aspercreme with Lidocaine Dry', 'LidoFLEX Single Pouch, Back', 'LidoFLEX Single Pouch, Knee', 'MLS000758263', 'MLS001074177', 'MLS001423964', 'Plum Smooth Plumb Numb Gelee', 'Zcaine Fast Acting Anesthetic', 'Base Laboratories Hemorrhoidal', 'BIDD:GT0342', 'DivK1c_000174', 'DivK1c_001323', 'Lidocaine, analytical standard', 'YOUCOPIA TATTOO NUMBING', 'Burn Relief Aloe Vera GelGNP', 'Maximum Strength Pain Reliever', 'Medicated Pain Relief FootCVS', 'Pain Relieving Lidocaine Patch', 'SPBio_001525', 'SPBio_002100', 'Treatonic Tattoo Numbing Cream', 'Tylenol Precise Pain Relieving', '4 Lidocaine Topical Anesthetic', 'EQUATE HEMORRHOID RELIEF', 'First Aid Burn ReliefRite Aid', 'Lidocaine (JP17/USP/INN)', 'LIDOCAINE [GREEN BOOK]', 'Lidocaine, 1mg/ml in Methanol', 'Rugby PAIN RELIEF PATCHES', 'THERA CARE PAIN THERAPY', 'BPBio1_000197', 'Coralite Odor Free Pain Relief', 'Curist Lidocaine Numbing Relief', 'GTPL2623', 'Leader PAIN RELIEF PATCHES', 'Curist LidocaineMaximum Strength', 'LIDOCAINE [ORANGE BOOK]', 'TheraCare Pain Relief Lidocaine', 'up and up lidocaine pain relief', 'HealthWise Lidocaine Pain relief', 'Lidocaine Pain Relief Gel Patch', 'Maximum strength Lidocaine Patch', 'Nupharmisto Tattoo Numbing Cream', 'SCHEMBL17967359', 'Stag 9000 DelaySpray for men', 'FirstCare Pain Relief Gel Patch', 'HMS548M19', 'HY-B0185R', 'KBio1_000174', 'KBio2_000079', 'KBio2_001598', 'KBio2_002647', 'KBio2_004166', 'KBio2_005215', 'KBio2_006734', 'KBio3_000157', 'KBio3_000158', 'KBio3_002224', 'NUMB MASTER Topical Anesthetic', 'Rite Aid Lidocaine Patch XLarge', 'C01BB01', 'C05AD01', 'D04AB01', 'Endure Male Genital Desensitizing', 'Inkeeze Original B Numb Cylinder', 'MEIJER PAIN RELIEF PATCHES', 'N01BB02', 'R02AD02', 'RectaEase Hemorrhoid Relief Cream', 'S01HA07', 'S02DA01', 'Doctor Butlers Numb It All Cream', 'Lidocaine 1.0 mg/ml in Methanol', 'LIDOCAINUM [WHO-IP LATIN]', 'NINDS_000174', 'Pain and Itch Relief4% Lidocaine', 'Bio1_000379', 'Bio1_000868', 'Bio1_001357', 'Bio2_000079', 'Bio2_000559', 'HMS1791D21', 'HMS1989D21', 'HMS2051C21', 'HMS2089E15', 'HMS2235O14', 'HMS3371J04', 'HMS3393C21', 'HMS3428O07', 'HMS3651G09', 'TOPCARE PAIN RELIEF PATCHES', 'Instant Burn Relief Aloe ExtraCVS', 'Kroger Pain Relief Lidocaine Patch', 'Male Genital DesensitizerStud 100', 'Salonpas LIDOCAINE Pain Relieving', 'Walgreens 24-Hour Lidocaine Patch', 'Walgreens Anorectal Lidocaine Cream', 'AMY25560', 'BCP09081', 'Hempvana Ultra Strength Pain Relief', 'HY-B0185', 'Burn Relief Extra StrengthKool-Down', 'CVS Health Lidocaine Pain-Relieving', 'EQUATE PAIN RELIEVING PATCHES', 'LIDOCAINE HYDROCHLORIDEVISCOUS', 'PainBloc24 Flexi-Stretch Pain Tape', 'THERA CARE 24hrs Lidocaine Patch', 'Tox21_110183', 'BDBM50017662', 'DiolPure Lidocaine Pain Relief Cream', 'LIDOCAINE PAIN RELIEF Gel-Patch', 'NSC789222', 'Pain Relief 4% Lidocaine Dry Patch', 'Re-Lieved 4% Lidocaine Fabric Tape', 's1357', 'Bio-Groom Lido-MedVeterinary Strength', 'CVS Health XL Lidocaine Pain Relief', 'CVS HealthAftersun Aloe Vera Cooling', 'Doctor Butlers Hemorrhoid and Fissure', 'Lidocaine 5% Topical Anorectal Cream', 'Ocean Potion Instant Burn Relief Ice', 'AKOS001026768', 'Australian GoldAloe Gel with Lidocaine', 'Bio-scriptives Lidum Topical Analgesic', 'Calm and Correct Serum with Lidocaine', 'Curist Lidocaine PatchMaximum Strength', 'Lidocaine 4% Topical Anesthetic Cream', 'NUMB PLUS Maximum Strength Anorectal', 'Planticin Advanced Topical Pain Relief', 'Tough Seal Hot Spot plus Pain Relief', 'Tox21_110183_1', 'Welmate Lidocaine Pain Relieving Patch', 'Advanced Seal Barrier plus Pain Relief', 'CCG-100824', 'CS-2070', 'DB00281', 'DermaRad Relief Post Radiation Calming', 'MAXOCAINE Topical Anesthetic Anorectal', 'NC00074', 'Niravi 24 Hours Lidocaine 4 % Patch', 'NSC-789222', 'Pain Relief BodyAudacious Wreck Relief', 'SB19118', 'SDCCGSBI-0050648.P005', 'Toplast Pain Relief Lidocaine 4percent', 'WLN: 2N2 & 1VMR B1 F1', '.alpha.-Diethylamino-2,6-acetoxylidide', 'CAS-73-78-9', 'IDI1_000174', 'IDI1_033829', 'Pure CBD Hydrogel XLWith Lidocaine 4%', 'Caring Mills Relief Patch with Lidocaine', 'Fruit Of The Earth Aloe Vera Cool Blue', 'Healthy Wise Pain Relief Lidocaine Patch', 'NCGC00015611-01', 'NCGC00015611-02', 'NCGC00015611-03', 'NCGC00015611-04', 'NCGC00015611-05', 'NCGC00015611-06', 'NCGC00015611-07', 'NCGC00015611-08', 'NCGC00015611-09', 'NCGC00015611-11', 'NCGC00015611-12', 'NCGC00015611-13', 'NCGC00015611-14', 'NCGC00015611-15', 'NCGC00015611-16', 'NCGC00015611-18', 'NCGC00015611-31', 'NCGC00022176-05', 'NCGC00022176-06', 'NCGC00022176-07', 'NCGC00022176-08', 'NCGC00022176-09', 'PREMIER VALUE PAIN RELIEF PATCHES', 'Satohap Lidocaine 4% Pain Relieving Pad', 'SINSINPAS LIDOCAINE PAIN RELIEVING', 'AC-10282', 'AS-13718', 'Hempvana Ultra Strength Pain Relief Cream', 'QUALITY CHOICE PAIN RELIEF PATCHES', 'SY052029', ""2-(Diethylamino)-2'',6''-acetoxylidide"", 'Burn Relief Pain RelieverWell at Walgreens', 'MAXIMUM STRENGTH HEMORRHOIDAL RELIEF', 'SBI-0050648.P004', 'EQUATE Sunburn relief with Aloe After Sun', 'AB00053581', 'Bio-scriptives Lidum Hemorroidal (anorectal)', 'CS-0694840', 'Good Neighbor Pharmacy Burn ReliefAloe Extra', 'L0156', 'Maximum Strength Pain Relief Lidocaine Patch', 'NS00000027', 'Premjact Male DesensitizerPound International', 'Prolayed Lidocaine Male Genital Desensitizer', 'Salonpas Pain Relieving LIDOCAINE 4% FLEX', 'SW196598-4', 'TheraCare Maximum Strength Pain Relief Patch', 'Australian GoldAloe Freeze Gel with Lidocaine', 'DISCOUNT DRUG MART PAIN RELIEF PATCHES', 'TheraCare Pain Relieving Patch with Lidocaine', 'A18187', 'C07073', 'D00358', 'H2ocean Nothing Tattoo Glide and Soothing Balm', 'Harmony Hemp NeuroComfort Pain Relief Gel 500', 'M06299', 'ManaMed Lidocaine 4% Pain Relieving Gel Patch', 'AB00053581-27', 'AB00053581-28', 'AB00053581_29', 'AB00053581_30', 'Careland Lidocaine 4 Pain Relieving Gel-Patches', 'EN300-6472705', 'Harmony Hemp NeuroComfort Pain Relief Gel 1000', 'Harmony Hemp NeuroComfort Pain Relief Lotion500', 'Harmony Hemp NeuroComfort Pain Relief Spray500', 'Instant Cool SkinInstant Relief. Sudden Results', 'Topical Anesthetic Anorectal CreamNumb and Number', 'A833036', 'Amazon Basics Pain Relief Patch with 4% Lidocaine', 'Base Laboratories Lidocaine Anesthetic Pain Relief', 'Dollar General Pain Relieving Patch with Lidocaine', 'Q216935', 'SIMPLY VITAL HEMORRHOID and ANORECTAL RELIEF', 'Base Laboratories Base Numb Topical Anorectal Cream', 'Harmony Hemp NeuroComfort Pain Relief Roll-on 1000', 'Harmony Hemp NeuroComfort Pain Relief Roll-on 500', 'Meijer Lidocaine Pain Relief Patch Assortment Large', 'Meijer Lidocaine Pain Relief Patch Assortment Medium', 'Meijer Lidocaine Pain Relief Patch Assortment Small', 'W-108233', '2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide #', 'Aspercreme with Lidocaine Essential Oils Rosemary Mint', 'BRD-K52662033-001-02-6', 'BRD-K52662033-003-05-5', 'BRD-K52662033-003-14-7', 'Z55135799', 'Everyday Medical Everyday Numb Topical Anesthetic Cream', 'GeriGentle FrostyHeat Pain Relief Patch 4 Lodocaine Back', 'Hempvana Maximum Strength Pain Relief Topical Anesthetic', 'Lidocaine, British Pharmacopoeia (BP) Reference Standard', 'MEIJER LIDOCAINE PAIN RELIEF BACK AND LARGE AREAS', 'Doctor Butlers Hemorrhoid and FissureExternal Pain Formula', 'Lidocaine, European Pharmacopoeia (EP) Reference Standard', 'MAXIMUM STRENGTH HEMORRHOIDAL RELIEF with Finger Cots', 'N~1~-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide', 'Base Laboratories Base Numb Extra Strength Topical Anorectal', 'Lidocaine, United States Pharmacopeia (USP) Reference Standard', '2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide hydrate hydrochloride', 'Fruit of the Earth Sun Town City Aloe Vera After Sun with Lidocaine HCL', 'Lidocaine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Lidocaine Base', 'STK552033', '(2,6-dimethylphenyl)carbamoylmethyl-diethyl-azanium', 'N1-(2,6-dimethylphenyl)-2-(diethylamino)acetamide', 'lidocaine', 'Lidocaine', '137-58-6']"	234.173213	2.09371	positive	mcebio	pluskal_mce_1D2_H15_id
CIWBSHSKHKDKBQ-JLAZNSOCSA-N	CIWBSHSKHKDKBQ	O=C1OC(C(O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	l-ascorbic acid	['l-ascorbic acid', 'ascorbic acid', 'vitamin C', '50-81-7', 'L-ascorbate', 'Ascoltin', 'ascorbate', 'L(+)-Ascorbic acid', 'Ascorbicap', 'Cevitamic acid', 'Laroscorbine', 'Testascorbic', 'Allercorb', 'Ascorbajen', 'Ascorbutina', 'Ascorteal', 'Ascorvit', 'Cantaxin', 'Cebicure', 'Cegiolan', 'Celaskon', 'Cenetone', 'Cenolate', 'Cescorbat', 'Cetemican', 'Cevatine', 'Cevitamin', 'Citriscorb', 'Colascor', 'Concemin', 'Lemascorb', 'Proscorbin', 'Roscorbic', 'Secorbate', 'Viforcit', 'Viscorin', 'Vitacimin', 'Vitamisin', 'Vitascorbol', 'Adenex', 'Ascorb', 'Ascorin', 'Cantan', 'Cebion', 'Cebione', 'Ceglion', 'Cemagyl', 'Cemill', 'Cereon', 'Cergona', 'Cetamid', 'Cevimin', 'Cevital', 'Cevitan', 'Cevitex', 'Ciamin', 'Hybrin', 'Redoxon', 'Ribena', 'Vicelat', 'Vitace', 'Vitacee', 'Vitacin', 'Cebid', 'Cecon', 'Celin', 'Cevex', 'Cipca', 'Hicee', 'Xitix', 'Davitamon C', 'Arco-cee', 'Planavit C', 'Catavin C', 'Ce lent', 'Liqui-Cee', 'Vicomin C', 'Cee-Vite', 'Cevi-Bid', 'Natrascorb', 'Scorbacid', 'Scorbu-C', 'Duoscorb', 'C-Level', 'C-Vimin', 'Cetane-Caps TD', 'Cewin', 'C-Long', 'C-Quin', 'C-Span', 'Meri-C', 'Cee-Caps TD', 'Cevalin', 'Antiscorbic vitamin', '3-Oxo-L-gulofuranolactone', 'L-Lyxoascorbic acid', 'L-Xyloascorbic acid', 'Ce-Mi-Lin', 'Acidum ascorbicum', 'Antiscorbutic vitamin', 'Natrascorb injectable', 'IDO-C', 'Cetane-Caps TC', 'Acidum ascorbinicum', 'CE-VI-Sol', '3-Keto-L-gulofuranolactone', 'L-(+)-Ascorbic Acid', 'Kyselina askorbova', 'Dora-C-500', 'Ascor-B.I.D.', 'Ascorbicab', '(R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Acido ascorbico', 'Acide ascorbique', 'Cortalex', 'Ferancee', 'Stuartinic', 'Tolfrinic', 'L-Threoascorbic acid', 'Caswell No. 061B', 'Antiscorbutic factor', 'FEMA No. 2109', 'L-3-Ketothreohexuronic acid lactone', 'Ascorbinsaeure', '(+)-Ascorbic acid', 'Chromagen', 'Kyselina askorbova [Czech]', 'Ascor', 'NCI-C54808', 'Ascorbicum acidum', 'Ferrous ascorbate', 'Acide ascorbique [INN-French]', 'Acido ascorbico [INN-Spanish]', 'Acidum ascorbicum [INN-Latin]', 'Sodascorbate', 'CCRIS 57', 'L-threo-Hex-2-enonic acid, gamma-lactone', 'L-threo-Ascorbic acid', 'Chewcee', 'Citrovit', 'HSDB 818', 'Juvamine', '3-Oxo-L-gulofuranolactone (enol form)', 'Vasc', 'UNII-PQ6CK8PD0R', 'PQ6CK8PD0R', 'Rovimix C', 'Scorbu C', 'EINECS 200-066-2', 'NSC 33832', 'Ascorbic acid, l-', 'Cetebe', 'Ascorbin', 'Ronotec 100', 'Ascorbyl radical', 'INS NO.300', 'DTXSID5020106', 'Rontex 100', 'CHEBI:29073', 'INS-300', 'Hex-2-enonic acid gamma-lactone, L-threo-', 'E-300', 'L-Ascorbic acid (GMP)', 'MFCD00064328', 'NSC-33832', 'Iron(II) ascorbate', 'NSC-218455', 'component of E and C-Level', 'component of Endoglobin Forte', 'E300', 'DTXCID90106', 'Vitamin c (as ascorbic acid)', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one', 'Ascorbic acid [USP:INN:BAN:JAN]', 'component of Cortalex', 'component of Ferancee', 'NSC 218455', '6730-29-6', 'cevibid', 'NCGC00164357-01', 'Ester-C', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one', 'ASCORBIC ACID (II)', 'ASCORBIC ACID [II]', 'L-Ascorbic acid 1000 microg/mL in Acetonitrile', 'Ascorbinsaure', 'Kangbingfeng', '53262-66-1', 'Ceklin', 'ASCORBIC ACID (MART.)', 'ASCORBIC ACID [MART.]', 'Acide ascorbique (INN-French)', 'Acido ascorbico (INN-Spanish)', 'Acidum ascorbicum (INN-Latin)', 'ASCORBIC ACID (USP-RS)', 'ASCORBIC ACID [USP-RS]', 'Parentrovite', 'Cell C', 'NSC33832', 'Ascorbic acid (USP:INN:BAN:JAN)', 'Viscorin 100M', 'ASCORBIC ACID (EP MONOGRAPH)', 'ASCORBIC ACID [EP MONOGRAPH]', 'ASCORBIC ACID (USP MONOGRAPH)', 'ASCORBIC ACID [USP MONOGRAPH]', 'Suncoat VC 40', 'Acid, Ascorbic', '(5R)-5-((1S)-1,2-DIHYDROXYETHYL)-3,4-DIHYDROXYFURAN-2(5H)-ONE', 'Ascorbicap (TN)', 'Xyloascorbic acid, L-', 'Ascoltin (TN)', '[14C]ascorbic acid', 'Ascorbic acid [BAN:INN:JAN]', '[14C]-ascorbic acid', 'ascorbic acid (vit C)', 'L-Ascorbic acid, meets USP testing specifications', '2-(1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3-one', 'DTXSID7048112', 'Ascorbinezuur', 'Cevitamate', 'Asorbicap', 'Clairfore', 'CleanFlex', 'L-lyxoascorbate', 'L-xyloascorbate', '.Ascorbinsaure', 'New Clairfore', 'vitamine C', 'Vitamina C', '3eka', 'Ester C', '(+)-ascorbate', 'L(+)-ascorbate', 'L-threo-hex-2-enono-1,4-lactone', 'HICELl', 'L-Ascorbic acid, free radical form', 'L-(+)-ascorbate', 'Vitamin C,(S)', 'E 300', 'Ascorbic Acid1505', 'NEO-VALDRIN', 'VITA RICH', 'Dr Cellapy SR Premium', 'VIT C', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one', 'Prestwick3_000325', 'L-Ascorbic acid, 99%', 'ASCOR (TN)', 'SCHEMBL785', 'hex-1-enofuranos-3-ulose', 'bmse000182', 'VITAMIN C [VANDF]', 'Vitamin C (Ascorbic acid)', 'ASCORBIC ACID [MI]', 'SCHEMBL4430', 'ASCORBIC ACID [FCC]', 'ASCORBIC ACID [INN]', 'ASCORBIC ACID [JAN]', 'L-Ascorbic acid, FCC, FG', 'L-Ascorbic Acid, Free Acid', 'ASCORBIC ACID [FHFI]', 'ASCORBIC ACID [HSDB]', 'ASCORBIC ACID [INCI]', 'BSPBio_000329', '(r)-5-(1,2-dihydroxy-ethyl)-3,4-dihydroxy-5h-furan-2-one', 'MLS002153776', 'AROMACURA SHOWER FILTER', 'ASCORBIC ACID [VANDF]', 'CHEMBL40274', 'L-Ascorbic acid, cell culture', 'BPBio1_000363', 'GTPL4532', 'GTPL4781', 'L-Ascorbic acid, reagent grade', 'ASCORBIC ACID [WHO-DD]', 'ASCORBIC ACID [WHO-IP]', 'L-Ascorbic acid, >=99.0%', 'CHEBI:22652', 'HY-B0166G', 'DTXCID50820452', 'DTXSID50986567', 'Ascorbic acid (JP17/USP/INN)', 'CHEBI:176783', 'HMS2096A11', 'HMS2231N16', 'HMS3713A11', 'L-Ascorbic acid ACS reagent grade', '(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxy-furan-3-one', 'ASCORBIC ACID [ORANGE BOOK]', 'BCP27915', 'HY-B0166', 'L-Threoascorbic acid,Antiscorbutic factor,Vitamin C;(R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Tox21_110315', 'Tox21_112104', 'Tox21_202127', 'Tox21_302958', 'gamma-lactone L-threo-Hex-2-enonate', 'HB1238', 'L-Ascorbic acid, analytical standard', 'L-Ascorbic acid, AR, >=99.5%', 's3114', 'AKOS016843589', 'Tox21_112104_1', 'CCG-207946', 'DB00126', 'L-Ascorbic acid, mixt. with vitamin B', 'ACIDUM ASCORBICUM [WHO-IP LATIN]', 'gamma-lactone L-threo-Hex-2-enonic acid', 'L-Ascorbic acid, ACS reagent, >=99%', 'NCGC00091517-01', 'NCGC00091517-02', 'NCGC00091517-03', 'NCGC00091517-06', 'NCGC00188972-01', 'NCGC00256504-01', 'NCGC00259676-01', 'BP-12831', 'SMR001233160', 'L-Ascorbic acid, plant cell culture tested', 'L-Ascorbic acid, reagent grade, crystalline', 'A0537', 'AB00376923', 'Ascorbic Acid (L-Ascorbic Acid; Vitamin C)', 'CS-0626121', 'NS00001126', 'SW198791-2', 'L-Ascorbic acid, BioUltra, >=99.5% (RT)', 'L-Ascorbic acid, tested according to Ph.Eur.', 'C00072', 'D00018', 'E80759', 'EN300-708766', 'L-Ascorbic acid, p.a., ACS reagent, 99.0%', '2,3-DEHYDRO-L-THREO-HEXONO-1,4-LACTONE', 'AB00376923_04', 'AB00376923_05', 'Celladix C.E.F ADVANCED BRIGHTENING AMPOULE', 'L-Ascorbic acid, JIS special grade, >=99.0%', 'L-Ascorbic acid, Vetec(TM) reagent grade, 99%', 'L-Ascorbic acid, BioXtra, >=99.0%, crystalline', 'Q199678', '2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one', 'L-Ascorbic acid, puriss. p.a., >=99.0% (RT)', 'Q27101942', '47A605F0-4187-47A8-B0CE-F9E7DA1B0076', 'L-Ascorbic acid, p.a., ACS reagent, reag. ISO, 99.7%', 'Ascorbic acid, British Pharmacopoeia (BP) Reference Standard', 'Ascorbic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Ascorbic acid, certified reference material, TraceCERT(R)', 'L-Ascorbic acid, powder, cell culture tested, gamma-irradiated', 'Ascorbic acid, United States Pharmacopeia (USP) Reference Standard', '4-((E)-2-[(2-HYDROXYETHYL)SULFANYL]DIAZENYL)BENZENECARBOXYLICACID', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)', 'L-Ascorbic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99%', 'L-Ascorbic acid, suitable for cell culture, suitable for plant cell culture, >=98%', 'L-Ascorbic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.7-100.5% (oxidimetric)', 'Ascorbicin', '178101-88-7', 'Ascorbic Acid DC97SF', 'C 1000', '3,4-Dihydroxy-5beta-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2,3-dihydrofuran-3-one', 'L-Ascorbate; Vitamin C', 'l-ascorbic acid', 'L-Ascorbic acid', '50-81-7']	176.032088	-1.4073999999999995	missing	mcebio	pluskal_mce_1D2_H15_id
DOUMFZQKYFQNTF-WUTVXBCWSA-N	DOUMFZQKYFQNTF	O=C(C=Cc1cc(O)c(O)cc1)OC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O	rosmarinic acid	['rosmarinic acid', '20283-92-5', 'Rosemary acid', 'Labiatenic acid', 'Rosmarinicacid', 'Labiatic acid', '(R)-rosmarinic acid', 'trans-Rosmarinic acid', 'Rosemaric acid', 'Rosmarinate', 'Rosmarinic acid racemate', 'Rosmarinic-acid', 'UNII-MQE6XG29YI', 'MQE6XG29YI', '537-15-5', 'CCRIS 9361', 'RM 21A', 'ORISTRACT ROA', 'HSDB 7688', 'NPLC 0542', '(R,E)-3-(3,4-dihydroxyphenyl)-2-((3-(3,4-dihydroxyphenyl)acryloyl)oxy)propanoic acid', '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid', 'CHEMBL324842', 'RM-21A', 'CHEBI:50371', 'NPLC-0542', 'DTXSID20896987', '(R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid', 'MFCD00017740', 'Benzenepropanoic acid, alpha-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-', 'Benzenepropanoic acid,a-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,(aR)-', '(R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4-dihydroxyphenyl)lactic acid', '3,4-Dihydroxycinnamic acid (R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl ester', '3,4-Dihydroxycinnamic acid 2-ester with 3-(3,4-dihydroxyphenyl)lactic acid', 'R-(+)-2-(3,4-Dihydroxycinnamoyloxy)-3-(3,4-dihydroxyphenyl)propionic acid', '(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid', '(2r)-3-(3,4-Dihydroxyphenyl)-2-{[(2e)-3-(3,4-Dihydroxyphenyl)prop-2-Enoyl]oxy}propanoic Acid', 'CINNAMIC ACID, 3,4-DIHYDROXY-, 2-ESTER with 3-(3,4-DIHYDROXYPHENYL)LACTIC ACID', 'ROSMARINIC ACID (USP-RS)', 'ROSMARINIC ACID [USP-RS]', '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid', 'alpha-(((3,4-Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxybenzenepropanoic acid', 'Benzenepropanoic acid, alpha-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (R-(E))-', 'Rosmarimic acid', 'BENZENEPROPANOIC ACID, .ALPHA.-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-3,4-DIHYDROXY-, (.ALPHA.R)-', 'Benzenepropanoic acid, .alpha.-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, (.alpha.R)-', 'Rosmarinic acid, 2', 'Rosmarinic acid, 96%', 'bmse000648', 'ROSMARINIC ACID [MI]', 'MLS000697677', 'ROSMARINIC ACID [HSDB]', 'ROSMARINIC ACID [INCI]', 'MEGxp0_000163', 'SCHEMBL1650675', 'SCHEMBL2028694', 'ACon1_001068', 'CHEBI:92370', 'cid_5281792', '3-(3,4-dihydroxyphenyl)-2-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)propanoic acid', 'DTXCID801326415', 'HMS2227A13', 'HMS3266D13', 'HMS3411K16', 'HMS3649C22', 'HMS3675K16', 'HMS3885I15', 'HY-N0529', 'BDBM50133496', 's3612', 'ZB1872', 'AKOS015892734', 'CCG-207919', 'CCG-208268', 'NCGC00169708-01', '1ST40049', 'AC-33965', 'AS-35341', 'SMR000445579', 'NS00014042', 'C01850', 'EN300-364852', 'ROSMARINIC ACID (CONSTITUENT OF ROSEMARY)', 'A814378', 'SR-01000946599', 'Q-100246', 'SR-01000946599-1', '(2R)-O-caffeoyl-3-(3,4-dihydroxyphenyl)lactic acid', 'Q50380051', 'F0001-0715', 'ROSMARINIC ACID (CONSTITUENT OF HOLY BASIL LEAF)', 'ROSMARINIC ACID (CONSTITUENT OF ROSEMARY) [DSC]', '93B6A3BF-927D-4C59-8A49-29BDBC87C194', 'Rosmarinic acid, primary pharmaceutical reference standard', 'ROSMARINIC ACID (CONSTITUENT OF HOLY BASIL LEAF) [DSC]', 'Rosmarinic acid, European Pharmacopoeia (EP) Reference Standard', 'Rosmarinic acid, >=98% (HPLC), from Rosemarinus officinalis L.', 'Rosmarinic acid, United States Pharmacopeia (USP) Reference Standard', '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoicacid', '(R,E)-3-(3,4-dihydroxyphenyl)-2-((3-(3,4-dihydroxyphenyl)acryloyl)oxy)propanoicacid', '(R,E)-3-(3,4-dihydroxyphenyl)-2-(3-(3,4-dihydroxyphenyl)acryloyloxy)propanoic acid', 'alpha-(((3,4-Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-benzenepropanoic acid', '(2R)-3-(3,4-DIHYDROXYPHENYL)-2-{[3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY}PROPANOIC ACID', 'BENZENEPROPANOIC ACID, .ALPHA.-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4-DIHYDROXY-, (.ALPHA.R)-', 'Benzenepropanoic acid, .alpha.-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (R-(E))-', 'BENZENEPROPANOIC ACID, alpha-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4-DIHYDROXY-, (alphaR)-', 'BENZENEPROPANOIC ACID, alpha-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-3,4-DIHYDROXY-, (alphaR)-', '(R)-2-[3-(3,4-Dihydroxyphenyl)acryloyloxy]-3-(3,4-dihydroxyphenyl)propionic acid', '3-(3,4-DIHYDROXYPHENYL)ACRYLIC ACID-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER', '[R-(+)]-?-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxybenzenepropanoic acid', '162281-84-7', 'rosmarinic acid', 'Rosmarinic acid', '20283-92-5']	360.084517	-0.1977600000000001	negative	mcebio	pluskal_mce_1D2_H15_id
DLJKPYFALUEJCK-IIELGFQLSA-N	DLJKPYFALUEJCK	CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O	CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O	CARBOPROST	['CARBOPROST', '35700-23-3', 'Carboprostum', 'Prostin 15M', '15-ME-PGF2-alpha', 'UNII-7B5032XT6O', '(15S)-15-Methylprostaglandin F2alpha', '15-Methylprostaglandin F2-alpha', '(15S)-15-Methyl-PGF2alpha', '7B5032XT6O', '15-methyl-pgf2.alpha.', '15(S)-Methylprostaglandin F2-alpha', 'Carboprostum [INN-Latin]', 'U 32921', 'BRN 2949991', 'U-32,921', '15-methyl-15S-PGF2alpha', 'CHEBI:3403', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid', 'DTXSID4022739', '(15S)-15-Methylprostaglandin F(sub 2alpha)', '15-methylprostaglandin f2.alpha.', '(15s)-15-methyl-pgf2.alpha.', 'U-32921', '15-methyl-15S-Prostaglandin F2alpha', '15(S)-15-methylprostaglandin F2alpha', '15-Methyl prostaglandin F2alpha', 'Carboprostum (INN-Latin)', 'CARBOPROST (MART.)', 'CARBOPROST [MART.]', '15-METHYLPROSTAGLANDIN F2BETA, (15S)-', '(5Z,9-alpha,11-alpha,13E,15S)-9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid', '9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid (5Z,9alpha,11alpha,13E,15S)-', '59286-19-0', '9S,11R,15S-trihydroxy-15-methyl-5Z,13E-prostadienoic acid', '(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid', 'Methyl-pgf2-alpha', '(E,Z)-(1R,2R,3R,5S)-7-(3,5-Dihydroxy-2-((3S)-(3-hydroxy-3-methyl-1-octenyl))cyclopentyl)-5-heptenoic acid', '15-Methyl-pgf2-alpha', '15-Methyl PGF2-alpha', '15(S)-15-methyl-PGF2alpha', '15-Methyl-pgf2-alpha (alpha and beta)', 'Carboprost [USAN:INN:BAN]', '15 Methylprostaglandin F2alpha', '15-Methylprostaglandin F2alpha', '15(S)-15-Methyl pgf2-alpha', '(E,Z)-(1R,2R,3R,5S)-7-[3,5-Dihydroxy-2-[(3S)-(3-hydroxy-3-methyl-1-octenyl)]cyclopentyl]-5-heptenoic acid', '(15s)15 Methyl prostaglandin F2-alpha', '15(S)-15-Methyl-prostaglandin F2-alpha', 'CARBOPROST [MI]', 'CARBOPROST [INN]', 'Carboprost (USAN/INN)', 'CARBOPROST [USAN]', 'CARBOPROST [VANDF]', 'CARBOPROST [WHO-DD]', 'Prosta-5,13-dien-1-oic acid, 15-methyl-9,11,15-trihydroxy-, (5Z,9-alpha,11-alpha,13E,15S)-, (+-)-', 'SCHEMBL433553', 'DTXCID102739', 'CHEMBL1237122', 'G02AD04', 'DLJKPYFALUEJCK-IIELGFQLSA-N', 'HMS3648F18', 'LMFA03010080', 's9327', 'AKOS027326498', 'CCG-268274', '1ST11428', 'MS-25920', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9.alpha.,11.alpha.,13E,15S)-', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9alpha,11alpha,13E,15S)-', 'HY-128428', 'CS-0099506', 'NS00127424', 'C06872', 'D02343', 'G12369', '(15S)-15-METHYLPROSTAGLANDIN F2.ALPHA.', 'SR-01000946499', 'Q5038067', 'SR-01000946499-1', '(15S)-15-METHYLPROSTAGLANDIN F(SUB 2.ALPHA.)', '(5Z,9.ALPHA.,11.ALPHA.,13E,15S)-9,11,15-TRIHYDROXY-15-METHYLPROSTA-5,13-DIEN-1-OIC ACID', '15(S)-15-Methyl prostaglandin F2alpha', '58551-69-2', 'Carboprost (tromethamine)', 'CARBOPROST TROMETHAMINE', 'Hemabate', 'carboprost trometamol', 'Prostinfenem', 'Carboprost Trometanol', 'U-32921E', 'U-32,921E', 'U4526F86FJ', '2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid', '(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((E)-(3S)-3-hydroxy-3-methyl-1-octenyl)cyclopentyl)-5-heptenoic acid compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)', 'Prostin / 15M', 'UNII-U4526F86FJ', 'Carboprost tromethamine [USAN]', 'Hemabate (TN)', '(Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(E)-(3S)-3-hydroxy-3-methyl-1-octenyl]cyclopentyl]-5-heptenoic acid compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)', 'Prostin/15', 'Carboprost tromethamine [USAN:USP]', 'U 32921E', 'Carboprost Tromethanimine', '15-Methyl PGF2 alpha', 'PROSTIN/15M', '15(S)15-Methyl pgf2-alpha tromethamine salt', 'Carboprost tromethamine salt', 'SCHEMBL433085', '15(S)15-Methyl prostaglandin F2-alpha tromethamine', 'Carboprost tromethamine (USP)', 'CHEMBL1237105', '(15S)-15-Methylprostaglandin F(sub 2alpha) tromethamine', 'DTXSID601015618', 'HY-A0195', 'CARBOPROST TROMETAMOL [MART.]', 'AKOS037435222', 'CARBOPROST TROMETAMOL [WHO-DD]', 'CARBOPROST TROMETHAMINE [USP-RS]', 'CARBOPROST TROMETHAMINE SALT [MI]', 'CARBOPROST TROMETAMOL [EP MONOGRAPH]', 'CARBOPROST TROMETHAMINE [ORANGE BOOK]', 'CS-0017541', 'CARBOPROST TROMETHAMINE [USP MONOGRAPH]', 'D00682', 'E78557', 'U32921', 'EN300-21740207', 'J-507750', 'Q18578732', '(15S)-15-METHYLPROSTAGLANDIN F(SUB 2.ALPHA.) TROMETHAMINE', '(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-3-methyloct-1-en-1-yl]cyclopentyl]hept-5-enoic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol', '(5Z,9?,11?,15E,15S)-9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid tris(hydroxymethyl)aminomethane salt', '2-Amino-2-(hydroxymethyl)propane-1,3-diol (E)-7-((1s,3s,5r)-3,5-dihydroxy-2-((s,z)-3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl)hept- 5-enoate', '2-Amino-2-(hydroxymethyl)propane-1,3-diol (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl)hept-5-enoic acid', 'PROSTA-5,13-DIEN-1-OIC ACID, 9,11,15-TRIHYDROXY-15-METHYL-, (5Z,9.ALPHA.,11.ALPHA.,13E,15S)-, COMPOUND WITH 2-AMINO-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL (1:1)', 'CARBOPROST', 'Carboprost (tromethamine)', '58551-69-2']	368.256274	3.433000000000002	negative	mcebio	pluskal_mce_1D2_H15_id
GSLWSSUWNCJILM-UHFFFAOYSA-N	GSLWSSUWNCJILM	ClCCN(Cc1ccccc1)Cc1ccccc1	ClCCN(Cc1ccccc1)Cc1ccccc1	DIBENAMINE	"['DIBENAMINE', '51-50-3', 'Dibenzylchlorethamine', 'Dibenzyl chlorethylamine', 'N-(2-Chloroethyl)dibenzylamine', '2-(Dibenzylamino)ethyl chloride', 'Dibenzyl(2-chloroethyl)amine', 'Dibenzylamine, N-(2-chloroethyl)-', '43EXU2S56H', 'N,N-Dibenzyl-.beta.-chloroethylamine', 'N-(2-Chloroethyl)-N-(phenylmethyl)benzenemethanamine', 'N,N-Dibenzyl-2-chloroethanamine', 'Dibenzylchlorethylamine', '2-Chloroethyldibenzylamine', 'Dibenzyl-2-chloroethylamine', 'N,N-Dibenzyl-2-chloroethylamine', 'HSDB 2086', 'SKF 199', 'N,N-Dibenzyl-beta-chloroethylamine', 'BRN 2213696', 'UNII-43EXU2S56H', 'Benzenemethanamine, N-(2-chloroethyl)-N-(phenylmethyl)-', '2-chloro-N,N-bis(phenylmethyl)ethanamine', 'DIBENAMINE [MI]', 'DIBENAMINE [HSDB]', '4-12-00-02180 (Beilstein Handbook Reference)', 'SCHEMBL479112', '1-dibenzylamino-2-chloroethane', 'CHEMBL3305685', 'BDBM81445', 'dibenzyl-(2-chloro-ethyl)-amine', 'DTXSID20199001', 'N,N-Dibenzyl-2-chloroethanamine #', 'NSC_5820', 'PDSP1_001100', 'PDSP2_001084', 'N,N-dibenzyl-N-(2-chloroethyl)amine', 'AKOS005459848', 'N,N-DIBENZYLAMINOETHYL CHLORIDE', 'CAS_55-43-6', 'AA-516/31407024', 'SR-01000883996', 'SR-01000883996-1', 'Q27258645', 'BBL028457', 'STK526670', '55-43-6', 'Dibenamine (hydrochloride)', 'N-(2-Chloroethyl)dibenzylamine hydrochloride', 'Dibenamine hydrochloride', 'N,N-dibenzyl-2-chloroethanamine hydrochloride', 'Sympatholytin', 'Dibenzylchlorethamine hydrochloride', 'N,N-dibenzyl-2-chloroethanamine;hydrochloride', 'N,N-Dibenzyl-2-chloroethylamine hydrochloride', 'N-(2-CHLOROETHYL)DIBENZYLAMINE HCl', 'Dibenzylchlorethylamine hydrochloride', 'N,N-Dibenzylaminoethyl chloride hydrochloride', '2-Chloroethyldibenzylamine hydrochloride', '2-Dibenzylaminoethyl chloride hydrochloride', 'Benzenemethanamine, N-(2-chloroethyl)-N-(phenylmethyl)-, hydrochloride', 'DIBENZYLAMINE, N-(2-CHLOROETHYL)-, HYDROCHLORIDE', 'MFCD00012518', 'NSC-11491', 'W65S0F7870', '(2-Chloroethyl)dibenzylamine hydrochloride', ""N,N'-Dibenzyl-2-chloroethylamine hydrochloride"", 'N,N-Dibenzyl-.beta.-chloroethylamine hydrochloride', 'Dibenamine HCl', 'N-(2-Chloroethyl)Dibenzylamine (Hydrochloride)', 'EINECS 200-234-5', 'NSC 11491', 'Dibenzyl(2-chloroethyl)ammonium chloride', 'beta-Chloroethyldibenzylamine hydrochloride', 'UNII-W65S0F7870', 'N,N-Dibenzyl-beta-chloroethylamine hydrochloride', 'N-(2-Chloroethyl)dibenzylamineHydrochloride', 'SCHEMBL334991', 'CHEMBL3272451', 'DTXSID3075337', 'WLN: G2N1R&1R &GH', 'NSC11491', 'DIBENAMINE HYDROCHLORIDE [MI]', 's5432', 'AKOS005267134', 'CCG-267427', 'DIBENAMINE HYDROCHLORIDE [WHO-DD]', 'N-(chloroethy)dibenzylamine hydrochloride', 'AS-66599', 'dibenzyl(2-chloroethyl)amine hydrochloride', 'SY112039', 'DB-052731', 'dibenzyl-(2-chloroethyl)amine hydrochloride', 'HY-128380', '.beta.-Chloroethyldibenzylamine hydrochloride', 'CS-0099460', 'FT-0631242', '2-chloro-N,N-dibenzylethanamine hydrochloride', 'N-(2-Chloroethyl) dibenzylamine hydrochloride', 'N-(2-hloroethyl)ibenzylamine (Hydrochloride)', 'D78410', 'A870196', '2-(DIBENZYLAMINO)ETHYL CHLORIDE HYDROCHLORIDE', 'N-(2-Chloroethyl)dibenzylamine hydrochloride, 98%', '(.BETA.-CHLOROETHYL)DIBENZYLAMINE HYDROCHLORIDE', '(N,N-DIBENZYLAMINO)ETHYL CHLORIDE HYDROCHLORIDE', 'Q27292380', 'N-\u200b(2-\u200bChloroethyl)\u200bdibenzylamine (hydrochloride)', 'DIBENAMINE', 'Dibenamine (hydrochloride)', '55-43-6']"	259.112777	3.8181800000000026	missing	mcebio	pluskal_mce_1D2_H16_id
APCLRHPWFCQIMG-UHFFFAOYSA-N	APCLRHPWFCQIMG	COc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1	COc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1	MSA-2	['MSA-2', '129425-81-6', '4-(5,6-dimethoxybenzo[b]thiophen-2-yl)-4-oxobutanoic acid', '4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid', 'MSA2', 'MSA 2', 'MSA-2?', 'SCHEMBL9208326', 'CHEMBL4434776', 'APCLRHPWFCQIMG-UHFFFAOYSA-N', 'BDBM453551', 'EX-A4363', 'US10730849, Example 16', 'NSC828583', 's9681', 'AKOS040759528', 'NSC-828583', 'AC-36728', 'BS-46613', 'HY-136927', 'CS-0135308', 'E75421', 'EN300-6489934', 'A937166', 'Z3299377019', '4-(5,6-dimethoxy-benzo[b]thien-2-yl)-4-oxo-butanoic acid', '5,6-dimethoxy-gamma-oxo-benzo[b]thiophene-2-Butanoic Acid', '4-(5,6-dimethoxybenzo[b]thiophen-2-yl)-4- oxobutanoic acid', 'QAD', 'MSA-2', 'MSA-2', '129425-81-6']	294.056195	1.5580500000000002	both	mcebio	pluskal_mce_1D2_H16_id
GAHPWXLXWUVMIV-MRXNPFEDSA-N	GAHPWXLXWUVMIV	Cc1c(F)ccc(C(=O)N(C)C(CN2CC(O)C2)C(C)C)c1	Cc1c(F)ccc(C(=O)N(C)[C@H](CN2CC(O)C2)C(C)C)c1	CCR2 antagonist 3	['CCR2 antagonist 3', 'AZD2927', '1380100-86-6', 'AZD-2927', '4-fluoro-N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide', 'PBK8SC4PNC', 'GTPL7704', 'SCHEMBL9106608', 'AZD 2927 [WHO-DD]', 'GAHPWXLXWUVMIV-MRXNPFEDSA-N', 'AZD 2927', 'EX-A8357', 'AKOS040732743', 'MS-24474', 'HY-101264', 'CS-0021059', 'Q27074731', '(S)-4-Fluoro-N-(1-(3-hydroxyazetidin-1-yl)-3-methylbutan-2-yl)-N,3-dimethylbenzamide', '4-Fluoro-N-[(1S)-1-[(3-hydroxy-1-azetidinyl)methyl]-2-methylpropyl]-N,3-dimethylbenzamide', 'Benzamide, 4-fluoro-N-[(1S)-1-[(3-hydroxy-1-azetidinyl)methyl]-2-methylpropyl]-N,3-dimethyl-', 'CCR2 antagonist 3', 'CCR2 antagonist 3', '1380100-86-6']	308.190006	1.7978	positive	mcebio	pluskal_mce_1D2_H16_id
XGNNCRZDDAJBFU-UHFFFAOYSA-N	XGNNCRZDDAJBFU	O=C(Nc1cc(O)cc(C(=O)O)c1)Nc1cc2ccccc2cc1	O=C(Nc1cc(O)cc(C(=O)O)c1)Nc1cc2ccccc2cc1	FzM1.8	['FzM1.8', '2204290-85-5', 'GTPL10321', 'AKOS040741777', 'MS-24771', 'HY-117163', 'CS-0064030', 'G16974', '3-Hydroxy-5-(3-(naphthalen-2-yl)ureido)benzoic acid', '3-Hydroxy-5-(naphthalen-2-ylcarbamoylamino)benzoic acid', '3-hydroxy-5-{[(naphthalen-2-yl)carbamoyl]amino}benzoic acid', '3-Hydroxy-5-[[(2-Naphthalenylamino)carbonyl]amino]benzoic acid', 'FzM1.8', 'FzM1.8', '2204290-85-5']	322.095357	2.18084	both	mcebio	pluskal_mce_1D2_H16_id
YRECILNLFWZVRM-UHFFFAOYSA-N	YRECILNLFWZVRM	CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6C(=O)c5ccc(OC)cc5)C(C(OC)C23)C14	CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6C(=O)c5ccc(OC)cc5)C(C(OC)C23)C14	Bulleyaconitine A	['Bulleyaconitine A', '107668-79-1', '[11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate', 'Bulleyaconi-cine-A', 'CID 24721310', '20-ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl acetate', 'DTXSID80910471', 'CHEBI:191075', 'HY-N0239', 'AKOS026750631', 'CS-3592', 'LS-15368', 'DB-049927', 'FT-0689314', 'Bulleyaconitine A', 'Bulleyaconitine A', '107668-79-1']	627.340732	2.471480000000001	missing	mcebio	pluskal_mce_1D2_H16_id
RUDATBOHQWOJDD-UZVSRGJWSA-N	RUDATBOHQWOJDD	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	URSODEOXYCHOLIC ACID	['URSODEOXYCHOLIC ACID', 'ursodiol', '128-13-2', 'Actigall', 'ursodeoxycholate', 'UDCA', 'Ursofalk', 'Ursolvan', 'Ursodesoxycholic acid', 'UrSO', 'Urso Forte', 'Delursan', 'Destolit', 'Litursol', 'Solutrat', 'Ursobilin', 'Ursochol', 'Ursodamor', 'Arsacol', 'Deursil', 'Lyeton', 'Ursacol', 'Cholit-ursan', 'Peptarom', 'Urso DS', '3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid', 'Ursosan', 'Urso 250', 'UDCS', 'Ursocholic acid, deoxy-', '3-alpha,7-beta-Dioxycholanic acid', '7-beta-Hydroxylithocholic acid', 'Acido ursodeoxicolico', 'Ursonorm', 'Acido ursodeossicolico', '3-alpha,7-beta-Dihydroxycholanic acid', 'Acide ursodesoxycholique', 'Acidum ursodeoxycholicum', 'Ursodeoxycholicacid', '3-alpha,7-beta-Dihydroxy-5-beta-cholanoic acid', 'Acido ursodeoxicolico [INN-Spanish]', 'Acidum ursodeoxycholicum [INN-Latin]', 'Acide ursodesoxycholique [INN-French]', 'CCRIS 5502', 'NSC 683769', '(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid', 'EINECS 204-879-3', 'NSC 657950', 'UNII-724L30Y2QR', 'BRN 3219888', '3,7-Dihydroxycholan-24-oic acid', 'CHEBI:9907', '724L30Y2QR', 'Ursodiol [USAN:USP]', 'MFCD00003680', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'NSC-683769', 'Ursacholic Acid', '17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3-alpha,7-beta-diol', 'Ursodeoxycholic acid [INN]', 'CHEMBL1551', 'MLS000028461', 'Deoxyursocholic Acid', 'DTXSID6023731', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-', 'C24H40O4', 'EC 204-879-3', '4-10-00-01604 (Beilstein Handbook Reference)', '5-beta-Cholan-24-oic acid, 3-alpha,7-beta-dihydroxy-', 'Ursodiol [USAN]', 'Antigall', 'SMR000058403', 'Urosiol', 'Ursodiol (USAN:USP)', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-beta)-', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3.alpha.,5.beta.,7.beta.)-', 'URSODIOL (USP-RS)', 'URSODIOL [USP-RS]', 'Ursodexycholic Acid', 'Acido ursodeossicolico [Italian]', '(R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'URSODIOL (USP MONOGRAPH)', 'URSODIOL [USP MONOGRAPH]', 'Acido ursodeoxicolico (INN-Spanish)', 'URSODEOXYCHOLIC ACID (MART.)', 'URSODEOXYCHOLIC ACID [MART.]', 'Acidum ursodeoxycholicum (INN-Latin)', 'Acide ursodesoxycholique (INN-French)', '3 alpha,7 beta Dihydroxy 5 beta cholan 24 oic Acid', 'Acid, Ursacholic', '7beta-Hydroxylithocholic acid', 'Actigall (TN)', 'Ursodiol (USP)', 'URSODEOXYCHOLIC ACID (EP IMPURITY)', 'URSODEOXYCHOLIC ACID [EP IMPURITY]', 'URSODEOXYCHOLIC ACID (EP MONOGRAPH)', 'URSODEOXYCHOLIC ACID [EP MONOGRAPH]', 'Acid, Deoxyursocholic', 'Acid, Ursodeoxycholic', 'Urso (TN)', 'SR-01000737091', '5beta-Cholanic Acid-3alpha,7beta-diol', '3 alpha,7 beta-Dihydroxy-5 beta-cholan-24-oic Acid', 'Ursodexycholate', 'Paptarom', 'Usodiol', 'Udiliv', 'Ursodesoxycholic acid (UDCA)', 'Desol', 'Urdes', 'Urosdesoxycholate', 'NSC657950', 'NSC683769', '5beta-Cholan-24-oic acid-3alpha,7beta-diol', 'Ursodeoxycholoc acid', 'Ursodiol 200 mg', 'Ursodiol 400 mg', 'Urosdesoxycholic acid', 'Reltone 200 mg', 'Reltone 400 mg', 'URUSA', 'acide ursodeoxycholique', 'acido ursodesossicolico', 'acidum ursodesoxycholicum', 'URSODIOL [INCI]', '3alpha,7beta-Dihydroxy-5beta-cholanic acid', 'URSODIOL [MI]', 'Ursodiol (Actigal Urso)', 'URSODIOL [VANDF]', 'Prestwick0_000958', 'Prestwick1_000958', 'Prestwick2_000958', 'Prestwick3_000958', 'U0030', '7A-Hydroxylithocholic acid', 'U-9000', 'SCHEMBL27200', 'BSPBio_000956', 'cid_31401', 'MLS001066373', 'MLS002548885', 'SPBio_003105', 'Ursodeoxycholic acid, >=99%', 'URSODIOL [ORANGE BOOK]', 'BPBio1_001052', 'DTXCID003731', 'GTPL7104', '7.beta.-Hydroxylithocholic acid', 'Ursodeoxycholic Acid (Ursodiol)', 'BDBM53721', 'A05AA02', '(3alpha,5beta,7beta,8xi)-3,7-dihydroxycholan-24-oic acid', 'HMS1570P18', 'HMS2097P18', 'HMS2233L14', 'HMS3259A13', 'HMS3714P18', 'Ursodeoxycholic acid (JP17/INN)', 'URSODEOXYCHOLIC ACID [JAN]', '3alpha,7beta-dihydroxycholanic acid', '3a,7b-dihydroxy-5b-cholan-24-oate', 'HB4645', 'LMST04010033', 's1643', 'URSODEOXYCHOLIC ACID [WHO-DD]', '5A-Cholan-24-oic acid-3A,7A-diol', 'AKOS015955898', 'CCG-220958', 'CS-1932', 'DB01586', 'KS-5243', 'NC00487', 'SMP2_000012', '3.alpha.,7.beta.-Dihydroxycholanic acid', '3A,7A-Dihydroxy-5A-holan-24-oic acid', '3a,7b-dihydroxy-5b-cholan-24-oic acid', 'NCGC00179363-01', 'NCGC00179363-12', 'AC-18919', 'CAS#128-13-2', 'CPD000058403', 'HY-13771', 'NCI60_028904', 'AB00513977', 'NS00003715', '(3a,5b,7b)-3,7-dihydroxy-cholan-24-oate', '3alpha, 7beta-dihydroxy-5beta-cholanoic acid', '(3a,5b,7b)-3,7-dihydroxycholan-24-oic acid', 'C07880', 'D00734', 'EN300-373707', '((3a,5b,7b)-3,7-Dihydroxycholan-24-oic acid', '(3a,5b,7b)-3,7-dihydroxy-cholan-24-oic acid', 'AB00513977-09', 'AB00513977_10', 'A905413', 'Q241374', '3.alpha.,7.beta.-Dihydroxy-5.beta.-cholanic acid', '3alpha,7beta-DIHYDROXY-5B-CHOLAN-24-OIC ACID', 'J-005566', 'J-650210', 'SR-01000737091-3', 'SR-01000737091-4', 'BRD-K15697815-001-16-2', '3.alpha.,7.beta.-Dihydroxy-5.beta.-cholan-24-oic acid', 'Z2588039022', '3.ALPHA.,7.BETA.-DIHYDROXY-5B-CHOLAN-24-OIC ACID', '5.beta.-Cholan-24-oic acid, 3.alpha.,7.beta.-dihydroxy-', 'Ursodiol, United States Pharmacopeia (USP) Reference Standard', 'Ursodeoxycholic acid, British Pharmacopoeia (BP) Reference Standard', 'Ursodeoxycholic acid, European Pharmacopoeia (EP) Reference Standard', '17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.beta.-diol', '3,7-Dihydroxycholan-24-oic acid-, (3.alpha.,5.beta.,7.beta.)- #', 'Ursodeoxycholic acid, 500 mug/mL in methanol, certified reference material', 'Ursodiol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ursodeoxycholic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', '(4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,1.011,1]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid', '108609-27-4', '7bet.-Hydroxylithocholic acid', 'Ursodiol (Ursodeoxycholic Acid)', 'ACT02676', '5bet.-Cholan-24-oic acid-3alp.,7bet.-diol', '3alp.,7bet.-Dihydroxy-5bet.-cholan-24-oic acid', '(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid', 'Ursodeoxycholic acid; UDCA', 'URSODEOXYCHOLIC ACID', 'Ursodiol', '128-13-2']	392.29266	4.477900000000004	negative	mcebio	pluskal_mce_1D2_H16_id
WGRQANOPCQRCME-PMACEKPBSA-N	WGRQANOPCQRCME	Cc1nn(-c2ccccc2)c(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1	Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1	Teneligliptin	['Teneligliptin', '760937-92-6', 'Teneligliptin [INN]', 'MP-513', 'Teliglietin', '[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone', '28ZHI4CF9C', 'CHEMBL2147777', 'Teneligliptin (INN)', '906093-29-6', '{(2s,4s)-4-[4-(3-Methyl-1-Phenyl-1h-Pyrazol-5-Yl)piperazin-1-Yl]pyrrolidin-2-Yl}(1,3-Thiazolidin-3-Yl)methanone', 'UNII-28ZHI4CF9C', 'Teneli', '((2S,4S)-4-(4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)PIPERAZIN-1-YL)PYRROLIDIN-2-YL)(1,3-THIAZOLIDIN-3-YL)METHANONE', 'CS-0882', 'TENELIGLIPTIN [MI]', 'SCHEMBL161778', 'TENELIGLIPTIN [WHO-DD]', 'GTPL9906', 'DTXSID30997419', 'CHEBI:136042', 'WGRQANOPCQRCME-PMACEKPBSA-N', 'MP513', 'AMY40806', 'BDBM50391565', 'MFCD13195565', 'AKOS025401965', 'DB11950', 'compound 8g [PMID: 22959556]', 'NCGC00378896-02', 'NCGC00378896-03', 'NCGC00378896-04', '((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone', 'AC-27649', 'AS-83281', 'HY-14806', 'NS00072195', 'D08616', 'TENELIGLIPTIN  (CONTAIN AROUND 5% HEXANES)', 'Q15269678', '((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone hydrobromide', '{4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone', '3-{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl}thiazolidine', 'M51', 'Teneligliptin hydrobromide', 'Teneligliptin (hydrobromide)', 'MP-513 (hydrobromide)', 'Teneligliptin', 'Teneligliptin (hydrobromide)', '906093-29-6']	426.220181	0.9407900000000008	positive	mcebio	pluskal_mce_1D2_H16_id
ZNYIPTYJBRGSSL-UHFFFAOYSA-N	ZNYIPTYJBRGSSL	CN1C(=O)NC(=O)C1(C)C	CN1C(=O)NC(=O)C1(C)C	1,5,5-Trimethylhydantoin	['1,5,5-Trimethylhydantoin', '6851-81-6', '1,5,5-Trimethylimidazolidine-2,4-dione', 'MFCD00040439', 'Hydantoin, 1,5,5-trimethyl-', 'EINECS 229-945-9', '3,4,4-Trimethyl-2,5-dioxoimidazolidine', '1,5,5-trimethyl-imidazolidine-2,4-dione', '2,4-Imidazolidinedione, 1,5,5-trimethyl-', '1,5,5 trimethylhydantoin', '1,5,5-trimethyl-hydantoin', '1,5,5-trimethyl- hydantoin', 'SCHEMBL162703', '1-methyl-5,5-dimethyl hydantoin', 'DTXSID40218642', '1,5,5-Trimethylhydantoin, 98%', 'HMS1720F02', 's6175', 'AKOS001037493', 'CS-W013322', 'HR-0312', 'HY-W012606', '3,4,4-trimethyl-2,5-dioxoimidazoline', '1,5,5-Trimethyl-2,4-imidazolidinedione #', '1,5,5-Trimethylhydantoin; LC-tDDA; CE10', 'NS00009791', 'T1739', 'EN300-17732', 'D92516', 'A836170', 'W-104663', 'Q27456405', 'Z57000584', '6HQ', 'FT-0606935', 'TMH', '1,5,5-Trimethylhydantoin', '1,5,5-Trimethylhydantoin', '6851-81-6']	142.074228	-0.0534000000000001	missing	mcebio	pluskal_mce_1D2_H16_id
NEMGRZFTLSKBAP-LBPRGKRZSA-N	NEMGRZFTLSKBAP	CC(NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O	C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O	Safinamide	['Safinamide', '133865-89-1', '(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide', '(2S)-2-[[4-[(3-Fluorophenyl)methoxy]phenyl]methylamino]propanamide', 'Xadago', 'EMD 1195686', 'EMD-1195686', 'UNII-90ENL74SIG', '90ENL74SIG', 'Fce-26743', '2-(4-(3-Fluorobenzyloxy)benzylamino)propionamide', 'CHEMBL396778', 'EC 603-772-2', '(S)-2-(((4-((3-Fluorophenyl)methoxy)phenyl)methyl)amino)propanamide', 'DTXSID601010282', '(2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanamide', 'N2-(4-((3-Fluorbenzyl)oxy)benzyl)-L-alaninamid', 'CHEMBL48582', 'Propanamide, 2-(((4-((3-fluorophenyl)methoxy)phenyl)methyl)amino)-, (S)-', 'Safinamide [USAN:INN]', 'safinamidum', '(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propanamide', 'Safinamida', 'SAFINAMIDE [MI]', 'SAFINAMIDE [INN]', 'Safinamide (USAN/INN)', 'SAFINAMIDE [USAN]', 'SAFINAMIDE [WHO-DD]', 'SCHEMBL69350', '2(s)-(4-(3-fluorobenzyloxy)benzylamino)propionamide', 'GTPL8291', 'BDBM19187', 'N04BD03', 'CHEBI:134718', 'NEMGRZFTLSKBAP-LBPRGKRZSA-N', 'DTXCID701436700', 'HMS3886M21', 'AMY38831', 'BCP12082', 'EX-A2759', 'BDBM50078694', 'MFCD00897036', 's5357', 'AKOS016002015', 'CCG-267489', 'CS-0556', 'DB06654', 'ER-0076', 'NCGC00346529-01', 'NCGC00346529-03', 'AC-26829', 'HY-70057', 'NS00001226', 'S0935', 'D10158', 'A888007', 'EN300-18567503', '(S)-2[4-(3-fluorobenzyloxy)benzylamino]propanamide', 'J-506604', 'Q2211523', '(5)-2-[4-(3-fluorobenzyloxy)benzylamino]propanamide', '(S)-2-((4-(3-fluorobenzoxy)benzyl)amino)propanamide', '(S)-2-[4-(3-fluorobenzyloxy)benzylamino]propanamide', '(S)-2[4-(3-fluorobenzyloxy)benzylamino] propanamide', '(2S)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide', '2(S)-[4-(3-Fluorobenzyloxy) benzylamino] propionamide', '(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propionamide', '(+-)-(S)-2-((p-((m-Fluorobenzyl)oxy)benzyl)amino)propionamide', '(S)-2-[4-(3-Fluoro-benzyloxy)-benzylamino]-propionamide; compound with methanesulfonic acid', 'EMD 1195686;FCE 26743;EMD-1195686;EMD1195686;FCE-26743', 'SAFINAMIDE:(S)-(+)-2-[4-(3-FLUOROBENZYLOXY)BENZYLAMINO]PROPANAMIDEMETHANSULFONATE', 'Safinamide mesylate Intermediate 2', '(S)-(+)-2-[4-(3-FLUOROBENZYLOXY)BENZYLAMINO]PROPANAMIDE METHANSULFONATE', '202825-46-5', 'Safinamide (mesylate)', 'Safinamide mesylate', 'Safinamide mesilate', '(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide methanesulfonate', 'PNU-151774E', 'NW-1015', 'safinamide methanesulfonate', 'PNU 151774E', 'Safinamide mesylate [USAN]', 'FCE-28073', 'NW 1015', 'Safinamide methansulfonate', 'YS90V3DTX0', 'Propanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (2S)-, methanesulfonate (1:1)', '202825-46-5 (mesylate)', 'Safinamide mesilate (JAN)', '(S)-2-[[4-[(3-fluorobenzyl)oxy]benzyl]amino]propanamide methanesulfonate', 'Safinamide mesylate (USAN)', '(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)-amino)propanamide methanesulfonate', 'SAFINAMIDE MESILATE [JAN]', 'Safinamide mesylate salt', 'Fce 28073', 'UNII-YS90V3DTX0', 'FCE-28073(R-isomer)', 'Safinamidemesylate', 'Equfina (TN)', 'Xadago (TN)', 'EMD 1195686 mesylate', 'MLS006010740', 'SCHEMBL1665715', 'DTXSID80942414', 'HMS3884O17', 'Safinamide Mesylate (FCE28073)', 'AMY38833', 'BCP16018', 'EX-A2640', 'HY-70057A', 'MFCD15145475', 's1472', 'SAFINAMIDE MESILATE [WHO-DD]', 'AKOS015902297', 'CCG-268636', 'SAFINAMIDE METHANESULFONATE [MI]', 'SAFINAMIDE MESYLATE [ORANGE BOOK]', 'AC-27739', 'AS-75602', 'PNU-151774E,FCE28073', 'SMR004701699', 'Safinamide mesylate salt, >=98% (HPLC)', 'CS-0006742', 'SW219452-1', 'D10191', 'J-013174', 'Q27294690', '(S)-2[4-(3-fluorobenzyloxy)benzylamino]propanamide methanesulfonate', '(S)-(+)-2-(4-(3-Fluorobenzyloxy) benzylamino)propanamide, methanesulfonate', '(S)-2-((4-((3-fluorobenzyl)oxy)benzyl)amino)propanamidemethanesulfonate', '(S)-2-[4-(3-Fluorobenzyloxy)benzylamino]propanamide methanesulfonate', '(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid', 'Propanamide, 2-(((4-((3-fluorophenyl)methoxy)phenyl)methyl)amino)-, (S)-, monomethanesulfonate', 'FCE 26743 (mesylate); EMD 1195686 (mesylate)', 'Safinamide', 'Safinamide (mesylate)', '202825-46-5']	302.143056	1.79627	positive	mcebio	pluskal_mce_1D2_H16_id
WDIQXKYUSINZME-MOPGFXCFSA-N	WDIQXKYUSINZME	C[N+]1(C)CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3	C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c1ccc1c2OCO1)OCO3	l-Bicuculline (methobromide)	['l-Bicuculline (methobromide)', '(6S)-6-[[(5R)-5,6,7,8-Tetrahydro-6,6-dimethyl-1,3-dioxolo[4,5-g]isoquinolin-6-ium]-5alpha-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one', '73604-30-5', '(-)-Bicuculline (methobromide)', 'MS-28486', 'HY-100783', 'CS-0020423', 'l-Bicuculline (methobromide)', '(-)-Bicuculline (methobromide)', '73604-30-5']	382.128514	0.66082	positive	mcebio	pluskal_mce_1D2_H16_id
XXZGNAZRWCBSBK-WFVOFKTRSA-N	XXZGNAZRWCBSBK	CC(NC(c1c2[nH]c(=O)c(=O)[nH]c2ccc1)P(=O)(O)O)c1ccc(Br)cc1	C[C@H](NC(c1c2[nH]c(=O)c(=O)[nH]c2ccc1)P(=O)(O)O)c1ccc(Br)cc1	PEAQX	"['PEAQX', '459836-30-7', 'LE8K7M4APN', ""(1RS,1'S)-PEAQX"", 'CHEMBL273636', 'AAM 007', 'NVP-AAM077', '((((S)-1-(4-Bromophenyl)ethyl)amino)(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl)phosphonic acid', '[[[(1S)-1-(4-bromophenyl)ethyl]amino]-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphonic Acid', 'P-((((1S)-1-(4-Bromophenyl)ethyl)amino)(1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl)phosphonic acid', 'Phosphonic acid, ((((1S)-1-(4-bromophenyl)ethyl)amino)(1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl)-', 'Phosphonic acid, P-((((1S)-1-(4-bromophenyl)ethyl)amino)(1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl)-', 'UNII-LE8K7M4APN', 'SCHEMBL1931780', 'EX-A3570', 'BDBM50111396', 'AKOS030525208', 'CS-3382', 'NCGC00485422-01', 'HY-12294', 'A11548', '({[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl)phosphonic acid', '[[(S)-1-(4-Bromo-phenyl)-ethylamino]-(2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-yl)-methyl]-phosphonic acid', '[[1-((S)-4-Bromo-phenyl)-ethylamino]-(2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-yl)-methyl]-phosphonic acid', 'PEAQX (tetrasodium hydrate)', 'HY-12294A', 'CS-3383', 'NVP-AAM077 (tetrasodium hydrate)', 'PEAQX', 'PEAQX (tetrasodium hydrate)', None]"	453.008919	3.767940000000002	missing	mcebio	pluskal_mce_1D2_H17_id
SUBDBMMJDZJVOS-DEOSSOPVSA-N	SUBDBMMJDZJVOS	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	COc1ccc2nc([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	Esomeprazole	['Esomeprazole', '(S)-Omeprazole', '119141-88-7', '(S)-(-)-Omeprazole', '(-)-Omeprazole', 'Inexium paranova', 'Alenia', 'Esofag', 'Nexiam', 'Escz', 'Omeprazole S-form', 'esomeprazol', 'esomeprazolum', 'Nexium', '(S)-Esomeprazole', 'Omeprazole, (s)-', 'Esomeprazole Sodium', 'UNII-N3PA6559FT', 'IZRA 40', 'Perprazole', 'Esomeprazole (INN)', 'N3PA6559FT', 'CHEBI:50275', 'HSDB 8158', 'A02BC05', '(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'DTXSID4044292', 'Esomeprazole magnesium', '5-Methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole', 'ESOMEPRAZOLE [INN]', '1H-Benzimidazole, 5-methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2- pyridinyl)methyl)sulfinyl)-', 'H199/18', 'ESOMEPRAZOLE (MART.)', 'ESOMEPRAZOLE [MART.]', 'Esomeprazole [INN:BAN]', '(S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole', '6-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole', 'Inexium paranova (TN)', 'r-(+)-omeprazole', 'ESOMEPRAZOLE [VANDF]', 'SCHEMBL19535', 'BIDD:GT0020', 'ESOMEPRAZOLE [WHO-DD]', 'USRE49340, Rank 8', 'GTPL5488', 'OMEPRAZOLE S-FORM [MI]', 'CHEMBL1201320', 'DTXCID10196488', 'SUBDBMMJDZJVOS-DEOSSOPVSA-N', 'BDBM586486', 'berkley and jensen heartburn treatment', 'AKOS015900821', 'AKOS016001455', 'AM84543', 'DB00736', '5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', 'AS-77669', 'HY-17021', 'CS-0003839', 'NS00098762', 'D07917', 'Q553223', 'BRD-K61443506-001-01-0', '(5)6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '(5)6-methoxy-2-[[(4-methoxy-3,5dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '(5)6-methoxy-2-[[(4methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '(5)6-methoxy-2[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '(5)6-methoxy-2[[(4methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '(5)6-methoxy-2[[(4methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]1H-benzimidazole', '(s)-5-methoxy-2-(4-methoxy-3,5-dimethylpyridin-2-ylmethane-sulfinyl)-1h-benzimidazole', '(S)-5-Methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl) methylsulfinyl]1-H-benzimidazole', '(S)-5-Methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', '(s)-5-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-3h-benzimidazole', '(s)-5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1h-benzimidazole', '(S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole', '6-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole', '(+)-(5)6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole', '(S)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '1H-BENZIMIDAZOLE, 5-METHOXY-2-((S)-((4-METHOXY-3,5-DIMETHYL-2-PYRIDINYL)METHYL)SULFINYL)-', '5-methoxy-2-[(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfinyl]-1H-1,3-benzodiazole', 'Nexium IV', 'ESOMEPRAZOLE STRONTIUM', 'Esomeprazole magnesium hydrate', 'nexium control', 'Nexium (TN)', 'H199/18 sodium', 'Esomeprazole Sodium [USAN]', 'Omeprazole (JAN/USP/INN)', '161796-78-7', 'Esopral (TN)', 'Sompraz (TN)', 'Axagon (TN)', 'Nexiam (TN)', 'Zoleri (TN)', 'Lucen (TN)', 'Losec, Omesec, Prilosec, Zegerid, Omeprazole', 'C17-H19-N3-O3-S.Na', 'D0C6DT', '5-Methoxy-2[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole', 'CS-O-01460', '6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1-methyl-1H-benzimidazole', '161973-10-0', '(S)-Omeprazole magnesium; (-)-Omeprazole magnesium', 'Esomeprazole', 'Esomeprazole magnesium', '161973-10-0']	345.114712	1.2743599999999995	missing	mcebio	pluskal_mce_1D2_H17_id
YXUPZGKORWTXID-UHFFFAOYSA-N	YXUPZGKORWTXID	CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1	CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1	Domiphen	['Domiphen', 'Phenododecinium', 'Domiphen cation', 'Domiphen ion', '13900-14-6', 'Dodecyl-dimethyl-(2-phenoxyethyl)azanium', 'UNII-4AZL56CU0F', '4AZL56CU0F', 'dodecyldimethyl(2-phenoxyethyl)ammonium', '1-dodecanaminium, n,n-dimethyl-n-(2-phenoxyethyl)', 'NCGC00091010-03', 'DOMIPHEN [VANDF]', 'DOMIPHEN [WHO-DD]', 'SCHEMBL1702653', 'CHEMBL1187011', 'DTXSID2048080', 'YXUPZGKORWTXID-UHFFFAOYSA-', 'CHEBI:135978', 'STL257462', 'AKOS022105914', 'DB11594', '(beta-phenoxyethyl)dimethyldodecylammonium', 'NCGC00091010-02', 'NCGC00091010-04', 'NCGC00091010-05', 'dodecyl-dimethyl-(2-phenoxyethyl)ammonium', 'NS00013653', 'AB01566921_01', 'dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide', 'N,N-dimethyl-N-(2-phenoxyethyl)dodecan-1-aminium', '(.BETA.-PHENOXYETHYL)DIMETHYLDODECYLAMMONIUM', 'Q27098012', 'InChI=1/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1', '538-71-6', 'Domiphen (bromide)', 'domiphen bromide', 'Oradol', 'Bradasol', 'Fungitex', 'Phenododecinium bromide', '1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide', 'NSC-39415', 'N,N-dimethyl-N-(2-phenoxyethyl)dodecan-1-aminium bromide', 'Dodecyldimethyl(2-phenoxyethyl)ammonium bromide', 'R4CY19YS7C', 'DTXSID5033468', 'NCGC00091010-01', 'Bradonit', 'Bradoral', '538-71-6 (Br)', 'Bradosol bromide', 'Fungitex R', 'dodecyldimethyl(2-phenoxyethyl)azanium bromide', 'dodecyl-dimethyl-(2-phenoxyethyl)azanium;bromide', 'DTXCID3013468', '1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide (1:1)', 'Domipheni bromidum', 'Bromuro de domifeno', 'CAS-538-71-6', 'Bromure de domiphene', 'Domipheni bromidum [INN-Latin]', 'HSDB 7236', 'Bromure de domiphene [INN-French]', 'Bromuro de domifeno [INN-Spanish]', 'Dodecyldimethyl-2-Phenoxyethylammonium Bromide', 'EINECS 208-702-0', 'UNII-R4CY19YS7C', 'Bradosol', 'domiphen-bromide', 'beta-Phenoxyethyldimethyldodecylammonium bromide', 'Ammonium bromide, dodecyldimethyl(2-phenoxyethyl)-', 'MFCD00011769', 'Oradol (TN)', 'Domiphen bromide [USAN:INN:BAN:JAN]', 'Domiphen Bromide,(S)', 'Domiphen bromide, 97%', 'Dodecyldimethyl (2-phenoxyethyl) ammonium bromide', 'DOMIPHEN BROMIDE [MI]', 'SCHEMBL117152', 'Ammonium, dimethyldodecyl(2-phenoxyethyl)-, bromide', 'Ammonium, dodecyldimethyl(2-phenoxyethyl)-, bromide', 'DOMIPHEN BROMIDE [INN]', 'DOMIPHEN BROMIDE [JAN]', 'CHEMBL486696', 'DOMIPHEN BROMIDE [HSDB]', 'DOMIPHEN BROMIDE [INCI]', 'DOMIPHEN BROMIDE [USAN]', 'DOMIPHEN BROMIDE [VANDF]', 'CHEBI:31514', 'DOMIPHEN BROMIDE [MART.]', 'DOMIPHEN BROMIDE [WHO-DD]', 'HMS3652L07', 'Domiphen bromide (JAN/USAN/INN)', 'BCP04904', 'HY-B1467', 'Tox21_111054', 'Tox21_200219', 's4186', 'AKOS003387020', 'Tox21_111054_1', 'BCP9000621', 'CCG-268817', 'CS-5156', 'NCGC00257773-01', 'AC-15736', 'AS-12368', '3-N-fmoc-3-(4-methylphenyl)propionicacid', 'FT-0625586', 'SW219200-1', 'D01588', 'EN300-22867922', 'SR-01000883678', 'Q4165880', 'SR-01000883678-1', 'W-105700', 'N,N-dimethyl-N-(2-phenoxyethyl)dodecan-1-aminiumbromide', '1-Dodecanaminium,N,N-dimethyl-N-(2- phenoxyethyl)-,bromide', 'DODECYL-DIMETHYL-(2-PHENOXY-ETHYL)-AMMONIUM, BROMIDE', 'Domiphen', 'Domiphen (bromide)', '538-71-6']	334.310441	5.600290000000006	positive	mcebio	pluskal_mce_1D2_H17_id
NHZMQXZHNVQTQA-UHFFFAOYSA-N	NHZMQXZHNVQTQA	Cc1ncc(CO)c(CN)c1O	Cc1ncc(CO)c(CN)c1O	pyridoxamine	['pyridoxamine', '85-87-0', 'Pyridoxylamine', '4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL', '3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-', 'CHEBI:16410', 'EINECS 201-640-5', 'NCIStruc1_000457', 'NCIStruc2_000537', 'Oprea1_400404', 'CBDivE_013510', '4-(Aminomethyl)-5-(hydroxymethyl)-2-methyl-3-pyridinol', 'NCI21278', 'NCGC00013273', '6466NM3W93', 'NCI60_001792', 'NSC21278', 'EU-0067145', 'NSC-21278', 'C00534', 'PXM', '2-methyl-4-aminomethyl-5-hydroxymethyl-3-Pyridinol', 'PXL', 'EN300-6481455', 'UNII-6466NM3W93', 'nchembio.93-comp3', 'LS-187048', 'LS-187660', 'PYRIDOXAMINE [MI]', 'bmse000130', 'SCHEMBL30408', 'PYRIDOXAMINE [WHO-DD]', '4-aminomethyl-5-hydroxy-6-methyl-3-pyridinemethanol', 'CHEMBL593019', 'DTXSID6046929', 'BDBM626197', 'HY-B1745', 'CCG-38056', 'MFCD00464815', 'AKOS000264716', 'DB11673', 'GS-3241', 'NCGC00013273-02', 'NCGC00096392-01', 'BB 0260463', 'CS-0013764', 'NS00014913', 'EN300-254254', 'F82068', 'A936529', 'SR-01000392002', 'Q2541149', 'SR-01000392002-1', '3-Pyridinol, 2-methyl-4-aminomethyl-5-hydroxymethyl-', '4-(aminomethyl)-3-hydroxy-2-methyl-5-pyridinemethanol', '4-(aminomethyl)-5-hydroxy-6-methyl-3-Pyridinemethanol', '48DD06CB-7B30-4F04-8D74-6F84BDBF5AA9', '4-(Aminomethyl)-5-(hydroxymethyl)-2-methyl-3-pyridinol #', '2-methylpyridin-3-ol-5-(hydroxymethyl)-2-methylpyridin-3-ol', '4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride hydrate', 'STK503617', '524-36-7', 'Pyridoxylamine (dihydrochloride)', 'PYRIDOXAMINE DIHYDROCHLORIDE', '4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride', 'Pyridoxamine 2HCl', 'Pyridorin', 'Pyridoxylamine dihydrochloride', 'Pyridoxamine dichlorohydrate', 'Pyridoxamine DiHCl', '4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride', 'pyridoxaminedihydrochloride', 'YQ8NCR7V0O', '2-Methyl-3-hydroxy-4-aminomethyl-5-hydroxymethylpyridene dihydrochloride', 'DTXSID6045088', '3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-, dihydrochloride', 'MFCD00012808', '524-36-7 (HCl)', 'K-163', 'Pyridoxamine-[D3] dihydrochloride (Vitamin B6-[D3])', 'DTXCID4025088', '1173023-45-4', '4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride', 'CAS-524-36-7', 'EINECS 208-357-6', 'UNII-YQ8NCR7V0O', 'NSC 21278', 'SCHEMBL48103', 'CHEMBL2361504', 'HY-B1745A', 'CHEBI:131532', 'ALBB-005914', 'BCP09064', 'Tox21_110020', '2-methyl-3-hydroxy-4-aminomethyl-5-hydroxymethylpyridine dihydrochloride', '3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-,dihydrochloride', 'AKOS015961644', 'Tox21_110020_1', 'NCGC00013273-01', 'NCGC00013273-03', 'PYRIDOXAMINE DIHYDROCHLORIDE [MI]', 'AC-24503', 'AS-11675', 'PYRIDOXAMINE HYDROCHLORIDE [MART.]', 'Pyridoxamine-(methyl-[d3]) dihydrochloride', 'CS-0013765', 'FT-0632287', 'P0560', 'P2688', 'PYRIDOXAMINE DIHYDROCHLORIDE [WHO-DD]', 'P-8200', 'Pyridoxamine dihydrochloride, >=99.0% (TLC)', 'Pyridoxamine dihydrochloride, Cell Culture Reagent', 'Q27225159', 'Pyridoxamine dihydrochloride 10 microg/mL in Acetonitrile', 'Pyridoxamine dihydrochloride, analytical standard, >=98%', '3-Pyridinemethanol,4-(aminomethyl)-5-hydroxy-6-methyl-,2HCl', '4-aminomethyl-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride', 'Pyridoxamine dihydrochloride, BioReagent, suitable for cell culture', '3-Pyridinemethanol,4-(aminomethyl)-5-hydroxy-6-methyl-,dihydrochloride', '4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL 2HCL', '4-(azaniumylmethyl)-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium dichloride', 'pyridoxamine', 'Pyridoxylamine (dihydrochloride)', '524-36-7']	168.089878	-0.5799199999999999	missing	mcebio	pluskal_mce_1D2_H17_id
NCMZQTLCXHGLOK-ZKHIMWLXSA-N	NCMZQTLCXHGLOK	CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1	Dehydroepiandrosterone acetate	['Dehydroepiandrosterone acetate', '853-23-6', 'Dehydroisoandrosterone 3-acetate', 'Prasterone acetate', 'Dehydroisoandrosterone acetate', 'Dehydroepiandrosterone 3-acetate', 'trans-Dehydroandrosterone acetate', 'Androst-5-en-17-one, 3-(acetyloxy)-, (3b)-', '3beta-Acetoxy-5-androstene-17-one', 'Dhea acetate', 'Dehydroisoandosterone 3-acetate', '[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate', 'DTXSID3020380', '3beta-acetoxyandrost-5-en-17-one', '45751H45MY', 'Androstenolone acetate', '(3beta)-17-oxoandrost-5-en-3-yl acetate', 'DTXCID90380', 'CCRIS 7926', '3-beta-Acetoxydehydroepiandrosterone', 'SKF 2847', 'EINECS 212-714-1', '5-Androsten-3beta-ol-7-one acetate', '17-Oxoandrost-5-en-3beta-yl acetate', 'delta5-Dehydroepiandrosterone 3-acetate', 'Dehydro Epiandrosterone 3-Acetate', 'Dehydroepiandrost-5-en-17-one 3-acetate', '3beta-Hydroxy-5-androsten-17-one acetate', '3beta-Hydroxyandrost-5-en-17-one acetate', '3beta-Hydroxy-5-androstene-17-one acetate', '3-beta-Hydroxyandrost-5-en-17-one acetate', '3beta-Hydroxyandrost-5-en-17-one 3-acetate', 'UNII-45751H45MY', '17-Oxoandrost-5-en-3-yl acetate #', 'prasterone-acetate', 'NCGC00016544-01', 'CAS-853-23-6', 'Androst-5-en-17-one, 3-(acetyloxy)-, (3-beta)-', 'Dehydroepiandrosterone 3-acetate;DHEA acetate', 'Prestwick0_000937', 'Prestwick1_000937', 'Prestwick2_000937', 'Prestwick3_000937', 'Androst-5-en-17-one, 3-beta-hydroxy-, acetate', 'BSPBio_000874', 'MLS002154068', 'SCHEMBL298142', 'SPBio_003043', 'BPBio1_000962', 'CHEMBL1480686', 'CHEBI:135410', '3betaacetoxy-5-androstene-17-one', 'HMS1570L16', 'HMS2097L16', 'HMS2230I06', 'HMS3714L16', 'HY-B1405', '3beta-acetoxy-androst-5-en-17-one', 'Tox21_110485', 'Tox21_200963', 's5508', '3-(Acetyloxy)androst-5-ene-17-one', '3beta-acetoxy-5-androstene -17-one', 'AKOS015895423', 'CCG-220937', 'CS-6082', 'Dehydroisoandrosterone 3-acetate, 97%', 'FD12035', 'NCGC00179388-01', 'NCGC00179388-02', 'NCGC00258516-01', 'AS-20015', 'SMR001233383', '(3?)-17-Oxoandrost-5-en-3-yl acetate', '5-Androsten-3.beta.-ol-17-one, 3-acetate', 'AB00171449', 'D0045', 'NS00038884', 'Q-200934', 'BRD-K96527333-001-03-4', 'Q27258813', 'Acetic acid (3S,8R,10R,13S)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester', '3beta-acetoxy-5-androsten-17-one', '(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate', 'Dehydroepiandrosterone 3-acetate; DHEA acetate', 'Dehydroepiandrosterone acetate', 'Dehydroisoandrosterone 3-acetate', '853-23-6']	330.219495	4.450000000000005	missing	mcebio	pluskal_mce_1D2_H17_id
HJYYPODYNSCCOU-ODRIEIDWSA-N	HJYYPODYNSCCOU	COC1C=COC2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	RIFAMYCIN	['RIFAMYCIN', 'Rifamycin SV', 'Rifocin', 'Rifamicine SV', 'Rifomycin SV', 'Rifamicina', 'Rifamycine', 'Rifamycinum', 'Rifocyn', '6998-60-3', 'UNII-DU69T8ZZPA', 'Rifamycine [INN-French]', 'Rifamycinum [INN-Latin]', 'DU69T8ZZPA', 'Rifamicina [INN-Spanish]', 'EINECS 230-273-3', 'Aemcolo', 'CB-01-11', 'M-14', 'CHEBI:29673', 'DTXSID1032014', '6998-60-3 (free acid)', '15105-92-7', 'Rifamycin SV, an antibiotic produced by certain strains of Streptomyces mediterranei, or the same substance produced by any other means', 'Rifamycine (INN-French)', 'Rifamycinum (INN-Latin)', 'Rifamicina (INN-Spanish)', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate', 'RIFOMYCIN', 'RIFAMYCIN SV (EP IMPURITY)', 'RIFAMYCIN SV [EP IMPURITY]', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate', '5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione 21-acetate', 'RIFAXIMIN IMPURITY C (EP IMPURITY)', 'RIFAXIMIN IMPURITY C [EP IMPURITY]', 'Tuborin', 'rifamycin-sv', 'NSC133100', 'Rifamycin [USAN:INN:BAN:DCF]', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca(1,11,13)trienoimino)naphtho(2,1-b)furan-21-yl acetate', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', 'RIFAMYCIN [INN]', 'Rifamycin (USAN/INN)', 'RIFAMYCIN [USAN]', 'RIFAMYCIN SV [MI]', 'RIFAMYCIN [WHO-DD]', '5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2-H)-dione, 21-acetate', 'SCHEMBL151824', 'CHEMBL437765', 'GTPL4570', 'DTXCID9012014', 'CHEBI:26580', 'HY-B1907A', 'A07AA13', 'D06AX15', 'J04AB03', 'S02AA12', 'HJYYPODYNSCCOU-ODRIEIDWSA-N', '(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl acetate', 'BDBM50391000', 'LMPK05000005', 'AKOS024281286', 'DB11753', 'CS-0092130', 'D02549', 'SR-01000872597', 'SR-01000872597-1', '(pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl) acetate', 'Q26270990', '(7S,11S,13S,17S,18S,12R,14R,15R,16R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7 ,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1<4, 7>.0<5,28>]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate', '2,7-(Epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,11(2H)-dione, 21-(acetyloxy)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, (2S,16S,17S,18R,19R,20R,21S,22R,23S)-', '14897-39-3', 'Rifamycin (sodium)', 'RIFAMYCIN SODIUM', 'Rifamycin SV sodium', 'Rifamycin SV sodium salt', 'Rifamastene', 'Rifamycin sodium [USAN]', 'Rifamyzin-Natrium', 'Rifamycinum natricum', 'Rifamycin sodium salt', 'Rifamycin, sodium salt', '32086GS35Z', 'Rifamycin SV monosodium salt', 'CB-01-11, Rifamycin SV', 'UNII-32086GS35Z', 'Monosodium rifamycin SV', 'Rifamycin, monosodium salt', 'sodium;(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-olate', 'Sodium rifomycin SV', 'CB-0111', 'DTXSID0040208', 'NSC 133100', 'RIFAMYCIN SODIUM [MART.]', 'RIFAMYCIN SODIUM [WHO-DD]', 'EINECS 238-965-7', 'RIFAMYCIN SODIUM [EP IMPURITY]', 'RIFAMYCIN SODIUM [ORANGE BOOK]', 'RIFAMYCIN SV SODIUM SALT [MI]', 'RIFAMYCIN SODIUM [EP MONOGRAPH]', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate, monosodium salt', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate, sodium', 'J-008536', 'Q27256110', 'Rifamycin SV sodium salt, potency: >=900 units (dry basis)', '2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)NAPHTHO(2,1-B)FURAN-1,11(2H)-DIONE, 5,6,9,17,19,21-HEXAHYDROXY-23-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-, 21-ACETATE, SODIUM SALT', 'SODIUM (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(ACETYLOXY)- 6,9,17,19-TETRAHYDROXY-23-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2- DIHYDRO-2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)NAPHTHO(2,1-B)FURAN-5-OLATE', 'Rifamycin SV (sodium)', 'RIFAMYCIN', 'Rifamycin (sodium)', '14897-39-3']	697.309826	1.98603	missing	mcebio	pluskal_mce_1D2_H17_id
WIXFIQKTHUVFDI-UHFFFAOYSA-N	WIXFIQKTHUVFDI	CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O	CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O	Menadione bisulfite	['Menadione bisulfite', '130-36-9', 'menadione sulfonic acid', '2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid', 'MENADIONEBISULPHITE', 'I2BE1ZEN8I', '2-Naphthalenesulfonic acid, 1,2,3,4-tetrahydro-2-methyl-1,4-dioxo-', 'CHEBI:63930', '2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid', '1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulfonic acid', 'UNII-I2BE1ZEN8I', 'SCHEMBL459525', 'MENADIONE SULFUROUS ACID', 'CHEMBL1159684', 'DTXSID40859256', 'Q27132916', '1,2,3,4-tetrahydro-2-methyl-1,4-dioxonaphthalene-2-sulphonic acid', '130-37-0', 'Menadione bisulfite (sodium)', 'Menadione sodium bisulfite', 'Dohyfral', 'Hemoklot', 'Kavitamin', 'Sodium menadione bisulfite', 'Vitamin K3 sodium bisulfite', 'MSBC', 'Menadione sodium bisulfite anhydrous', 'Natrium menadionsulfonicum', 'Menadione bisulfite sodium', '2-Methyl-1,4-naphthoquinone sodium bisulfite', 'Menaphthone sodium bisulphite', 'Menadioni natrii hydrogensulfis', 'Menachinonum natrium bisulfurosum', 'Menadione sodium hydrogen sulfite', 'Menadioni natrii bisulfis', 'Menaphthone sodium bisulfite', 'Bisulfito sodico de menadiona', 'Bisulfite sodique de menadione', '2-Methylnaphthoquinone sodium hydrogen sulfite', '2,3-Dihydro-2-methyl-1,4-naphthoquinone-2-sulfonate sodium', 'vitamin k2(Menadione Sodium Bisulfite', '2-Methyl-1,4-naphthoquinone sodium hydrogen sulfite', 'DTXSID0040547', 'CHEBI:63928', '57414-02-5', 'Menadione sodium bisulfite [INN]', '97K34V88SA', '1,2,3,4-Tetrahydro-2-methyl-1,4-dioxo-2-naphthalenesulfonic acid sodium salt', '2-Naphthalenesulfonic acid, 1,2,3,4-tetrahydro-2-methyl-1,4-dioxo-, sodium salt', 'sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate', 'MENADIONE SODIUM SULFONATE', 'Kavitan', 'Kawitan', 'Vikasol', 'Vikasolum', 'Kalzon', 'Hetrogen K', 'K-Trombina', 'Klotogen F', 'sodium 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate', 'Golagen K', 'Hetroge K premix', 'menadione (sodium bisulfite)', 'Vitamin K injection', 'Ido-K', 'Klotogen F 16', 'sodium 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate', 'Klotogen F 227', 'Menadione sodium bisulfite (INN)', 'Menadion sodium bisulfite', 'CCRIS 7112', 'Menadione sodio bisolfito [DCIT]', 'Menadione sodio bisolfito', 'NCGC00160478-01', 'EINECS 204-987-0', 'Menadioni natrii bisulfis [INN-Latin]', 'UNII-97K34V88SA', 'Bisulfite sodique de menadione [INN-French]', 'Bisulfito sodico de menadiona [INN-Spanish]', 'MFCD00051456', 'Vitamin K3 sodium bisulfite trihydrate', 'Menadionesodiumbisulfite', '2-Methyl-1,4-naphthoquinone sodiumbisulfite', '1,4-Naphthoquinone, 2-methyl-, sodium bisulfite', 'SCHEMBL435171', '2-Methyl-1,4-naphthochinon-natrium-bisulfit trihydrat', 'CHEMBL2358118', 'DTXCID8020547', 'HY-B1897A', 'XDPFHGWVCTXHDX-UHFFFAOYSA-M', 'sodium dihydromenadione-2-sulfonate', '2-Methyl-1,4-naphthochinon-natrium-bisulfit trihydrat [German]', 'BCP19124', 'Tox21_113121', 'K-50 (TN)', 'STK700858', 'AKOS005607578', 'AKOS015895594', 'CS-6059', 'MENADIONE SODIUM BISULFITE [MI]', 'AS-15191', 'CAS-130-37-0', 'MENADIONE SODIUM BISULFITE [WHO-DD]', 'FT-0628195', 'FT-0741767', 'MENAPHTHONE SODIUM BISULFITE ANHYDROUS', 'C18378', 'D08177', 'D88058', 'A806075', 'A831437', 'Q27132914', 'sodium 2-methyl-1,4-bis(oxidanylidene)-3H-naphthalene-2-sulfonate', '2-Naphthalenesulfonic acid, 1,2,3,4-tetrahydro-2-methyl-1,4-dioxo-, sodium salt (1:1)', 'sodium; hydrogen sulfite; 2-methylnaphthalene-1,4-dione; trihydrate;Menadione sodium bisulfite', 'Menadione sodium bisulfite; Vitamin K3 sodium bisulfite', 'Menadione bisulfite', 'Menadione bisulfite (sodium)', '130-37-0']	254.024894	0.99278	negative	mcebio	pluskal_mce_1D2_H17_id
KXNYCALHDXGJSF-UHFFFAOYSA-N	KXNYCALHDXGJSF	Cc1c2ccc3c(C(=O)C4=C(C3=O)C(C)CO4)c2ccc1	Cc1c2ccc3c(C(=O)C4=C(C3=O)C(C)CO4)c2ccc1	20958-18-3	['20958-18-3', 'Dihydroisotanshinone I', 'Phenanthro[3,2-b]furan-7,11-dione, 8,9-dihydro-4,8-dimethyl-', '4,8-Dimethyl-8,9-dihydrophenanthro[3,2-b]furan-7,11-dione', '4,8-dimethyl-8,9-dihydronaphtho[2,1-f][1]benzofuran-7,11-dione', 'Phenanthro(3,2-b)furan-7,11-dione, 8,9-dihydro-4,8-dimethyl-', 'SCHEMBL13568194', 'DTXSID60943247', 'KXNYCALHDXGJSF-UHFFFAOYSA-N', 'HY-B1919', 'AKOS028109839', 'CS-6505', 'FS-6927', 'AC-35146', 'PD078596', 'DB-050318', '4,8-dimethyl-8H,9H-phenanthro[3,2-b]furan-7,11-dione', '4,8-dimethyl-7H,8H,9H,11H-phenanthro[3,2-b]furan-7,11-dione', '4,8-Dimethyl-8,9-dihydrophenanthro[3,2-b]furan-7,11-dione #', 'FT-0766994', '20958-18-3', 'Dihydroisotanshinone I', '20958-18-3']	278.094294	2.8550700000000013	missing	mcebio	pluskal_mce_1D2_H17_id
BKJIXTWSNXCKJH-UHFFFAOYSA-N	BKJIXTWSNXCKJH	CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1	CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1	Elesclomol	"['Elesclomol', '488832-69-5', 'STA-4783', 'Elesclomol (STA-4783)', ""N'1,N'3-dimethyl-N'1,N'3-di(phenylcarbonothioyl)malonohydrazide"", 'STA4783', 'Elesclomol [USAN]', 'CHEBI:79369', 'Propanedioic acid, bis[2-methyl-2-(phenylthioxomethyl)hydrazide]', '6UK191M53P', 'GSK-842879A', 'Elesclomol (USAN)', 'MFCD12911784', 'GSK-842879', '1,3-Bis[2-methyl-2-(phenylthioxomethyl)hydrazide]propanedioic acid', ""1-N'-Benzenecarbothioyl-3-(2-benzenecarbothioyl-2-methylhydrazinyl)-N'-methyl-oxopropanehydrazidide"", 'Elesclomol [USAN:INN]', 'elesclomolum', 'UNII-6UK191M53P', ""N'1,N'3-dimethyl-N'1,N'3-bis(phenylcarbonothioyl)propanedihydrazide"", 'Propanedioic acid, bis(2-methyl-2-(phenylthioxomethyl)hydrazide)', 'STA 4783', 'NSC174939', 'ELESCLOMOL [MI]', 'ELESCLOMOL [INN]', 'ELESCLOMOL [MART.]', 'ELESCLOMOL [WHO-DD]', 'MLS006011164', 'Elesclomol (STA-4783)?', 'SCHEMBL313745', 'CHEMBL1972860', 'DTXSID2042642', 'SCHEMBL10131773', 'EX-A602', 'BKJIXTWSNXCKJH-UHFFFAOYSA-N', 'HMS3654M11', 'HMS3868I03', 'BCP00247', 's1052', ""1-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-dimethylpropanedihydrazide"", 'AKOS005145783', 'BCP9000639', 'CCG-264795', 'CS-0192', 'DB05719', 'NSC-174939', 'SB17208', 'NCGC00183656-01', 'NCGC00183656-02', 'NCGC00183656-09', 'NCGC00183656-11', 'AC-35840', 'AS-56232', 'HY-12040', 'NCI60_001429', 'SMR004702933', 'SY345512', 'FT-0700480', 'NS00068736', 'SW219775-1', 'A23836', 'D08909', 'H11160', 'EN300-25886131', 'J-503879', ""N-malonyl-bis (N'-methyl-N'-thiobenzoyl hydrazide)"", 'Q5359460', 'BRD-K82135108-001-01-9', ""N'1,N'3-dibenzenecarbothioyl-N'1,N'3-dimethylpropanedihydrazide"", ""N'(1),N'(3)-dimethyl-N'(1),N'(3)-bis(phenylcarbonothioyl)malonohydrazide"", ""1-N'-benzenecarbothioyl-3-(2-benzene carbothioyl-2-methylhydrazinyl)-N'-methyloxopropanehydrazidide"", 'N inverted exclamation mark 1,N inverted exclamation mark 3-Dimethyl-N inverted exclamation mark 1,N inverted exclamation mark 3-di(phenylcarbonothioyl)malonohydrazide', 'EC-000.2312', ""N,N'-Bis[methyl[phenyl(thiocarbonyl)]amino]malonamide"", 'Elesclomol', 'Elesclomol', '488832-69-5']"	400.102768	1.9444800000000009	negative	mcebio	pluskal_mce_1D2_H17_id
CPNXCPWXQQMNFG-WCZGSDDISA-N	CPNXCPWXQQMNFG	CNC(=O)c1cc(-c2cc(C)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc(C(=O)NC)c1	CNC(=O)c1cc(-c2cc(C)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc(C(=O)NC)c1	M4284	"['M4284', '1373346-85-0', '5-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-3-Methyl-Phenyl]-~{n}1,~{n}3-Dimethyl-Benzene-1,3-Dicarboxamide', '1-N,3-N-dimethyl-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide', ""N3,N5,3'-Trimethyl-4'-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-[1,1'-biphenyl]-3,5-dicarboxamide"", 'CHEMBL2058204', 'SCHEMBL14120870', 'CPNXCPWXQQMNFG-WCZGSDDISA-N', 'AKOS032954053', 'BS-15272', 'HY-120568', 'CS-0078363', 'D84103', 'Q27456035', '5U7', 'N1,N3-Di methyl-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]benzene-1,3-dicarboxamide', 'N1,N3-Dimethyl-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]benzene-1,3-dicarboxamide', 'J3.650.591E', 'M 4284', 'M4284', 'M4284', '1373346-85-0']"	460.184566	-1.4466399999999977	both	mcebio	pluskal_mce_1D2_H17_id
DEEOXSOLTLIWMG-UHFFFAOYSA-N	DEEOXSOLTLIWMG	COCCOc1cc2c(cc1)n(-c1ccc3cccc(N4CCC(N)CC4)c3n1)cn2	COCCOc1cc2c(cc1)n(-c1ccc3cccc(N4CCC(N)CC4)c3n1)cn2	343787-29-1	['343787-29-1', 'CP-673451', '1-(2-(5-(2-Methoxyethoxy)benzimidazol-1-yl)quinolin-8-yl)piperidin-4-ylamine', 'CP 673451', 'CP673451', '1-(2-(5-(2-methoxyethoxy)-1H-benzo[d]imidazol-1-yl)quinolin-8-yl)piperidin-4-amine', 'CP-673,451', '0AM0WWD90A', '1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine', '1-[2-[5-(2-Methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-ylamine', '1-{2-[5-(2-methoxy-ethoxy)-benzoimidazol-1-yl]-quinolin-8-yl}-piperidin-4-ylamine', '4-Piperidinamine, 1-(2-(5-(2-methoxyethoxy)-1H-benzimidazol-1-yl)-8-quinolinyl)-', '1-{2-[5-(2-Methoxyethoxy)-1h-Benzimidazol-1-Yl]quinolin-8-Yl}piperidin-4-Amine', 'UNII-0AM0WWD90A', '1-{2-[5-(2-METHOXYETHOXY)-1,3-BENZODIAZOL-1-YL]QUINOLIN-8-YL}PIPERIDIN-4-AMINE', 'DEEOXSOLTLIWMG-UHFFFAOYSA-N', '34U', 'MLS006010955', 'SCHEMBL859537', 'GTPL8069', 'CHEMBL4303508', 'DTXSID20187948', 'EX-A284', 'CHEBI:131173', 'HMS3654H22', 'HMS3673C15', 'HMS3746C13', 'AMY24214', 'BCP04764', 's1536', 'AKOS027257532', 'BCP9000549', 'CCG-268861', 'CS-0207', 'SB19368', 'NCGC00346718-01', 'NCGC00346718-05', 'AC-32068', 'AS-73352', 'HY-12050', 'SMR004702759', 'BCP0726000024', 'DB-068983', 'SW219734-1', 'CP673451/CP-673451', 'A847204', 'J-504091', 'Q27076901', '1-{2-[5-(2-methoxyethoxy)-1H-1,3-benzodiazol-1-yl]quinolin-8-yl}piperidin-4-amine', '804551-39-1', 'FT-0700295', '1-[2-[5-(2-Methoxyethoxy)-1H-benzimidazol-1-yl]-8-quinolinyl]-4-piperidinamine', '1-{2-[5-(2-Methoxy-ethoxy)-benzoimidazol-1-yl]-quinolin-8-yl}-piperidin-4-ylamineCP 673451', '343787-29-1', 'CP-673451', '343787-29-1']	417.216475	1.63653	positive	mcebio	pluskal_mce_1D2_H18_id
MKXMABKUVSOEJF-UHFFFAOYSA-N	MKXMABKUVSOEJF	CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1	CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1	KY-226	"['KY-226', '1621673-53-7', 'N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide', 'CHEMBL4876185', ""4-((([1,1'-Biphenyl]-4-ylmethyl)thio)methyl)-N-(hexylsulfonyl)benzamide"", 'BCP32729', 'EX-A3829', 'BDBM50568470', 'AKOS040759230', 'KY 226; KY226', 'AC-36880', 'MS-28955', 'HY-120327', 'CS-0077591', 'G17146', ""4-[({[1,1'-biphenyl]-4-ylmethyl}sulfanyl)methyl]-N-(hexane-1-sulfonyl)benzamide"", 'KY-226', 'KY-226', '1621673-53-7']"	481.174536	5.882750000000006	negative	mcebio	pluskal_mce_1D2_H18_id
QKKIWEILHCXECO-UHFFFAOYSA-N	QKKIWEILHCXECO	CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc6c(cc5)[nH]cc6)c4c3)cc2)CC1	CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc6c(cc5)[nH]cc6)c4c3)cc2)CC1	URMC-099	['URMC-099', '1229582-33-5', '3-(1H-indol-5-yl)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrrolo[2,3-b]pyridine', 'CHEMBL2436978', '5-(5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-indole', '3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine', 'URMC 099', 'C27H27N5', 'compound 1 [PMID 24044867]', 'URMC099', 'SCHEMBL722076', 'GTPL8106', 'URMC 099;URMC099', 'QKKIWEILHCXECO-UHFFFAOYSA-N', 'HMS3674I17', 'BCP11155', 'EX-A1276', 'BDBM50441567', 'MFCD28168077', 's7343', 'AKOS025404701', 'CCG-268902', 'NCGC00386408-03', 'AC-33141', 'AS-16339', 'HY-12599', 'FT-0700132', 'A890871', 'J-690080', 'Q27089107', 'Z2831763793', '2-[4-(2-Methyl-4-pyridinyl)phenyl]-N-[4-(3-pyridinyl)phenyl]acetamide', 'DA-47011', 'A14219', 'URMC-099', 'URMC-099', '1229582-33-5']	421.226646	3.454010000000002	positive	mcebio	pluskal_mce_1D2_H18_id
XXSSGBYXSKOLAM-UHFFFAOYSA-N	XXSSGBYXSKOLAM	O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1c(F)cc(I)cc1	O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1c(F)cc(I)cc1	PD318088	['PD318088', '391210-00-7', 'C16H13BrF3IN2O4', 'PD-318088', '5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide', '5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodophenylamino)benzamide', 'PD0318088', '5-Bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide', 'MLS006011053', 'SCHEMBL2721678', 'CHEMBL3182051', 'DTXSID50437004', 'XXSSGBYXSKOLAM-UHFFFAOYSA-N', 'BCPP000120', 'BDBM520651', 'HMS3655I05', 'BCP02260', 'EX-A2126', 's1568', 'AKOS027314103', 'BCP9001066', 'CCG-270050', 'CS-0222', '5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]-', 'NCGC00346552-01', 'AC-32864', 'AS-76476', 'HY-12062', 'SMR004702845', 'SW219605-1', 'A25452', 'US11147816, PD318088', 'J-517172', '5-bromo-N-(2,3-dihydroxy-propoxy)-3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-benzamide', '5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino] benzamide', 'PD 318088', 'FT-0719644', 'PD 318088;PD-318088', 'PD318088', 'PD318088', '391210-00-7']	559.905552	2.41327	both	mcebio	pluskal_mce_1D2_H18_id
HXLQLJFWNKMGET-NVLPUFGLSA-N	HXLQLJFWNKMGET	CCC(C)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1	CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1	CHEMBL1269133	['CHEMBL1269133', 'GB-110', 'EX-A8604', 'BDBM50329488', 'AKOS040733231', 'HY-120528', 'CS-0078277', '5-Isoxazoyl-Cha-Ile-(3-[aminomethyl]phenyl)-(4-[aminomethyl]-piperidin-1-yl)methanone', 'DTXSID101022527', 'GB-110 (hydrochloride)', 'HY-120528A', 'MS-30939', 'CS-0104558', 'GB-110 hydrochloride (1252806-70-4 free base)', 'CHEMBL1269133', 'GB-110 (hydrochloride)', None]	608.368619	3.2374700000000027	both	mcebio	pluskal_mce_1D2_H18_id
ARDYECYBETXQFD-UHFFFAOYSA-N	ARDYECYBETXQFD	CCCC(C)NC(=O)c1cc(Cl)c(Cl)cc1	CCCC(C)NC(=O)c1cc(Cl)c(Cl)cc1	NSC 405020	['NSC 405020', '7497-07-6', '3,4-dichloro-N-(pentan-2-yl)benzamide', '3,4-dichloro-N-pentan-2-ylbenzamide', 'NSC405020', 'NSC-405020', '3,4-Dichloro-N-(1-Methylbutyl)benza-Mide', 'CHEMBL4303335', 'STK029746', 'SCHEMBL26924143', 'DTXSID80323865', 'EX-A190', 'HMS3653L08', 'BCP08049', 'BDBM50546207', 'MFCD02006898', 's8072', 'AKOS003260207', 'AKOS021774952', 'CCG-267051', 'CS-3243', 'NCGC00386282-01', 'NCGC00386282-11', 'AC-32904', 'DA-48504', 'DS-10698', 'HY-15827', 'SW219617-1', '3,4-Dichloro-N-(1-methylbutyl)benzamide', '3,4-Dichloro-N-(2-pentanyl)benzamide', 'FT-0721918', '3,4-dichloro-N~1~-(1-methylbutyl)benzamide', 'NSC 405020', 'NSC 405020', '7497-07-6']	259.053069	3.857090000000002	positive	mcebio	pluskal_mce_1D2_H18_id
WWNUCVSRRUDYPP-UHFFFAOYSA-N	WWNUCVSRRUDYPP	CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2	CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2	Fabomotizole	['Fabomotizole', 'Afobazole', '173352-21-1', 'Obenoxazine', 'Afobazol', 'Aphobazole', 'Fabomotizole [INN]', 'CM 346', 'CM346', '4-(2-((5-ethoxy-1H-benzo[d]imidazol-2-yl)thio)ethyl)morpholine', '0F8K1X115C', 'CM-346', 'Fabomotizole (INN)', '1H-Benzimidazole, 6-ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]-', '5-Ethoxy-2-((2-(morpholin-4-yl)ethyl)sulfanyl)-1H-benzimidazole', '4-(2-((6-Ethoxy-1H-benzo[d]imidazol-2-yl)thio)ethyl)morpholine', '6-ethoxy-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1H-1,3-benzodiazole', '5-ETHOXY-2-{[2-(MORPHOLIN-4-YL)ETHYL]SULFANYL}-1H-1,3-BENZODIAZOLE', 'Obenoxazine [INN]', 'UNII-0F8K1X115C', 'CM346(Afobazole)', '4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine', 'FABOMOTIZOLE [WHO-DD]', 'SCHEMBL698567', 'CHEMBL3707307', 'DTXSID00169606', 'CHEBI:135309', 'BCP10366', 'MFCD01413136', 'AKOS021631881', 'AKOS032960431', 'CS-3236', 'DB13623', 'NCGC00390703-02', 'AC-35218', 'HY-14895', 'TS-08050', 'D10561', '2-[2-(morpholino)ethylthio]-5-ethoxybenzimidazole', 'A881777', 'EN300-30839366', 'Q2090655', 'Z351640822', '1H-BENZIMIDAZOLE, 5-ETHOXY-2-((2-(4-MORPHOLINYL)ETHYL)THIO)-', '4-{2-[(6-ETHOXY-1H-1,3-BENZIMIDAZOL-2-YL)SULFANYL]ETHYL}MORPHOLINE', 'A14089', '173352-39-1', 'Fabomotizole (hydrochloride)', 'Afobazole hydrochloride', 'Fabomotizole hydrochloride', 'Afobazol HCl', 'Afobazole HCl', 'HDO6HX6NZU', 'SM-346', '4-(2-((5-ethoxy-1H-benzo[d]imidazol-2-yl)thio)ethyl)morpholine hydrochloride', '4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine;hydrochloride', 'UNII-HDO6HX6NZU', 'Afobazolehydrochloride', 'CM346 hydrochloride', 'Fabomotizole?hydrochloride', 'OBENOXAZINE HYDROCHLORIDE', 'AFOBAZOL MONOHYDROCHLORIDE', 'AFOBAZOLE MONOHYDROCHLORIDE', 'DTXSID50938369', 'APHOBAZOLE MONOHYDROCHLORIDE', 'BCP29097', 'YGA35239', 'FABOMOTIZOLE MONOHYDROCHLORIDE', 'HY-14895A', 'SM 346', 'CS-3264', 'BS-15652', 'FABOMOTIZOLE HYDROCHLORIDE [MART.]', 'FABOMOTIZOLE HYDROCHLORIDE [WHO-DD]', 'S2474', 'FABOMOTIZOLE MONOHYDROCHLORIDE [MART.]', 'D71044', '2-((2-Morpholino)ethylthio)-5-ethoxybenzimidazole', 'A934247', 'Q27279879', '2-[2-(morpholino)-ethylthio]-5-ethoxy-benzimidazole hydrochloride', '5-ethoxy-2-[2-(mor pholino)-ethylthio]benzimidazole hydrochloride', '1H-BENZIMIDAZOLE, 5-ETHOXY-2-((2-(4-MORPHOLINYL)ETHYL)THIO)-, MONOHYDROCHLORIDE', '1H-BENZIMIDAZOLE, 6-ETHOXY-2-((2-(4-MORPHOLINYL)ETHYL)THIO)-, HYDROCHLORIDE (1:1)', '4-(2-((6-Ethoxy-1H-benzo[d]imidazol-2-yl)thio)ethyl)morpholine hydrochloride', '4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine,hydrochloride', '6-Ethoxy-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1H-benzimidazole--hydrogen chloride (1/1)', 'Fabomotizole', 'Fabomotizole (hydrochloride)', '173352-39-1']	307.135448	1.38706	both	mcebio	pluskal_mce_1D2_H18_id
JIVPVXMEBJLZRO-UHFFFAOYSA-N	JIVPVXMEBJLZRO	NS(=O)(=O)c1c(Cl)ccc(C2(O)NC(=O)c3ccccc32)c1	NS(=O)(=O)c1c(Cl)ccc(C2(O)NC(=O)c3ccccc32)c1	chlorthalidone	"['chlorthalidone', '77-36-1', 'Chlortalidone', 'Phthalamudine', 'Chlorphthalidolone', 'Hygroton', 'Phthalamodine', 'Natriuran', 'Chlorthalidon', 'Thalitone', 'Chlorothalidone', 'Chlorphthalidone', 'Saluretin', 'Zambesil', 'Igroton', 'Isoren', 'Oradil', 'Renon', 'Hydro-Long', 'Chlortalidonum', 'Oxodolin', 'Oksodolin (oxodolin)', 'Racemic chlorthalidone', '2-Chloro-5-(1-hydroxy-3-oxoisoindolin-1-yl)benzenesulfonamide', 'G-33182', 'Demi-Regroton', '2-Chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide', ""1-Keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline"", '3-Hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine', ""3-(4'-Chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine"", '1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline', 'NSC-69200', 'G 33182', 'Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-', '2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide', 'CHEBI:3654', 'Q0MQD1073Q', 'Chlortalidone [INN]', 'DTXSID4022812', 'Benzenesulfonamide, 2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)-', '2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide', '2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide', 'Chlorthalidone (Chlortalidone)', 'MLS000069531', 'DTXCID902812', 'Clortalidone', 'Famolin', 'Higroton', 'Oxodoline', 'Urolin', 'NSC69200', 'CLORPRES COMPONENT CHLORTHALIDONE', 'KERLEDEX COMPONENT CHLORTHALIDONE', 'REGROTON COMPONENT CHLORTHALIDONE', 'COMBIPRES COMPONENT CHLORTHALIDONE', 'TENORETIC COMPONENT CHLORTHALIDONE', 'Clortalidona', 'SMR000058635', '(+-)-Hygroton', 'CHLORTHALIDONE COMPONENT OF CLORPRES', 'CHLORTHALIDONE COMPONENT OF KERLEDEX', 'CHLORTHALIDONE COMPONENT OF REGROTON', 'Clortalidone [DCIT]', '(+-)-Chlorthalidone', 'CHLORTHALIDONE COMPONENT OF COMBIPRES', 'CHLORTHALIDONE COMPONENT OF TENORETIC', 'LOPRESSIDONE COMPONENT CHLORTHALIDONE', 'DEMI-REGROTON COMPONENT CHLORTHALIDONE', 'CHLORTHALIDONE COMPONENT OF LOPRESSIDONE', 'CHLORTHALIDONE COMPONENT OF DEMI-REGROTON', '2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzene-1-sulfonamide', 'CHLORTALIDONE (MART.)', 'CHLORTALIDONE [MART.]', 'Chlortalidonum [INN-Latin]', 'Clortalidona [INN-Spanish]', 'CHLORTHALIDONE (USP-RS)', 'CHLORTHALIDONE [USP-RS]', 'Hydroton', 'CHLORTALIDONE (EP IMPURITY)', 'CHLORTALIDONE [EP IMPURITY]', 'CHLORTALIDONE (EP MONOGRAPH)', 'CHLORTALIDONE [EP MONOGRAPH]', 'CHLORTHALIDONE (USP MONOGRAPH)', 'CHLORTHALIDONE [USP MONOGRAPH]', 'Thalitone (TN)', 'Hygroton (TN)', 'Chlorthalidone (USP)', 'HSDB 3035', 'SR-01000721929', 'EINECS 201-022-5', 'NSC 69200', '3-Hydroxy-3-[4-chloro-3-sulfamylphenyl]phthalimidine', 'Chlortalidone (JAN/INN)', 'BRN 0312295', 'Chlorthalidone [USAN:USP]', 'UNII-Q0MQD1073Q', 'Oksodolin', 'CAS-77-36-1', 'NCGC00016317-01', 'Prestwick_759', 'Regroton (Salt/Mix)', 'Combipres (Salt/Mix)', 'Spectrum_000146', 'Opera_ID_138', '(.+/-.)-Hygroton', 'Prestwick0_000351', 'Prestwick1_000351', 'Prestwick2_000351', 'Prestwick3_000351', 'Spectrum2_000099', 'Spectrum3_000349', 'Spectrum4_000957', 'Spectrum5_000743', '(.+/-.)-Chlorthalidone', 'CHLORTALIDONE [JAN]', 'CHLORTHALIDONE [MI]', 'CHEMBL1055', 'SCHEMBL26234', 'BSPBio_000441', 'BSPBio_002017', 'CHLORTHALIDONE [HSDB]', 'CHLORTHALIDONE [USAN]', 'KBioGR_001574', 'KBioSS_000626', '5-22-07-00602 (Beilstein Handbook Reference)', 'CHLORTHALIDONE [VANDF]', 'DivK1c_000731', 'SPECTRUM1500187', 'SPBio_000058', 'SPBio_002362', 'CHLORTALIDONE [WHO-DD]', 'CHLORTALIDONE [WHO-IP]', 'BPBio1_000487', 'GTPL7147', 'BDBM25900', 'HMS502E13', 'KBio1_000731', 'KBio2_000626', 'KBio2_003194', 'KBio2_005762', 'KBio3_001237', 'C03BA04', 'CHLORTHALIDONECHLORTHALIDONE', 'NINDS_000731', 'HMS1569G03', 'HMS1920M09', 'HMS2091E12', 'HMS2096G03', 'HMS2236D07', 'HMS3259H04', 'HMS3372A07', 'HMS3713G03', 'Pharmakon1600-01500187', 'BCP27835', 'CHLORTHALIDONE [ORANGE BOOK]', 'Tox21_110369', 'CCG-38917', 'MFCD00036257', 'NSC756692', 's3074', 'STK686335', 'Chlortalidone 1.0 mg/ml in Methanol', 'CHLORTALIDONUM [WHO-IP LATIN]', 'AKOS005599810', 'Tox21_110369_1', 'DB00310', 'KS-1342', 'NC00690', 'NSC-756692', 'IDI1_000731', 'NCGC00094616-01', 'NCGC00094616-02', 'NCGC00094616-03', 'NCGC00094616-04', 'NCGC00094616-07', 'AC-11367', 'HY-15833', 'SBI-0051313.P003', 'DB-056211', '[(3,5-Difluorophenyl)amino](oxo)aceticacid', 'AB00051946', 'NS00000540', 'C76474', 'D00272', 'AB00051946_12', 'A839067', 'EN300-18527725', 'Q425289', 'SR-01000721929-2', 'SR-01000721929-3', 'W-104322', 'BRD-A26384407-001-05-3', 'BRD-A26384407-001-15-2', 'Z1741981513', '2-Chloro-5(1-hydroxy-3-oxo-1-isoindolinyl) benzenesulfonamide', '2-Chloro-5-(1-hydroxy-3-oxo-1H-isoindolinyl)benzenesulfonamide', 'Chlorthalidone, European Pharmacopoeia (EP) Reference Standard', '2-chloro-5-(1,3-dihydroxy-1H-isoindol-1-yl)benzene-1-sulfonamide', 'Benzenesulfonamide,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-', 'Chlorthalidone, United States Pharmacopeia (USP) Reference Standard', '2-CHLORO-5-(1-HYDROXY-3-OXO-2,3-DIHYDRO-1H-ISOINDOL-1-YL)-1-BENZENESULFONAMIDE', '2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide #', '2-chloro-5-[(1S)-1-hydroxy-3-oxo-isoindolin-1-yl]benzenesulfonamide;Chlorthalidone', 'Chlortalidone for peak identification, European Pharmacopoeia (EP) Reference Standard', '74658-80-3', 'chlorthalidone', 'Chlorthalidone', '77-36-1']"	338.012806	0.6520600000000005	both	mcebio	pluskal_mce_1D2_H18_id
LGGHDPFKSSRQNS-UHFFFAOYSA-N	LGGHDPFKSSRQNS	COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1	COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1	Tariquidar	['Tariquidar', '206873-63-4', 'XR9576', 'XR 9576', 'N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide', 'N-(2-((4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)quinoline-3-carboxamide', 'XR-9576', 'CHEMBL348475', 'J58862DTVD', '3-QUINOLINECARBOXAMIDE, N-[2-[[[4-[2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLINYL)ETHYL]PHENYL]AMINO]CARBONYL]-4,5-DIMETHOXYPHENYL]-', '3-Quinolinecarboxamide,N-(2-(((4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)amino)carbonyl)-4,5-dimethoxyphenyl)-', 'Tariquidar [USAN]', 'C38H38N4O6', 'Tariquidar (USAN/INN)', 'UNII-J58862DTVD', 'Tariquidar [USAN:INN:BAN]', '3-Quinolinecarboxamide, N-(2-(((4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)amino)carbonyl)-4,5-dimethoxyphenyl)-', 'N-[2-[[4-[2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide', 'R1H', 'TARIQUIDAR [MI]', 'TARIQUIDAR [INN]', 'Tariquidar (XR9576)', 'TARIQUIDAR [WHO-DD]', 'MLS006011218', 'SCHEMBL104163', 'SCHEMBL21545178', 'Tariquidar, >=98% (HPLC)', 'GTPL11787', 'DTXSID10174746', 'EX-A231', 'CHEBI:177609', 'HMS3653L21', 'BCP06102', 'BDBM50075373', 'MFCD09837824', 's8028', 'AKOS016008964', 'CCG-270326', 'compound 2 [PMID: 10098671]', 'CS-0722', 'DB06240', 'PB29709', 'NCGC00346448-01', 'NCGC00346448-06', 'NCGC00346448-08', 'AC-31048', 'AS-75190', 'HY-10550', 'N-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenylcarbamoyl)-4,5-dimethoxyphenyl)quinoline-3-carboxamide', 'N-[2-[[4-[2-(6,7-DIMETHOXY-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)ETHYL]PHENYL]CARBAMOYL]-4,5-DIMETHOXY-PHENYL]QUINOLINE-3-CARBOXAMIDE', 'SMR004702980', 'FT-0700261', 'NS00069844', 'SW219804-1', 'D06008', 'A857742', 'J-013523', 'Q7686198', '1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoquinolinyl)ethyl]phenyl}-4,5-dimethoxy-2-(3-quinolylcarboxamido)benzamide', 'N-[2-({4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide', 'DA-08376', '625375-83-9', 'Tariquidar (methanesulfonate, hydrate)', 'Tariquidar Methanesulfonate Hydrate', 'Tariquidar methanesulfonate, hydrate', 'N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;trihydrate', 'DTXSID40856149', 'XR9576 methanesulfonate, hydrate', 'BCP18814', 'HY-10550A', 'CS-1260', 'MS-31663', 'F84917', 'A916773', 'Methanesulfonic acid--N-[2-({4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide--water (2/1/3)', 'N-[2-({4-[2-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]-3-quinolinecarboxamide', 'XR9576 (methanesulfonate, hydrate)', 'Tariquidar', 'Tariquidar (methanesulfonate, hydrate)', '625375-83-9']	646.279135	3.061770000000002	both	mcebio	pluskal_mce_1D2_H18_id
XKLPRHHLSQBUIC-UHFFFAOYSA-N	XKLPRHHLSQBUIC	CCN(CC)Cc1cc(-c2cc3c(-c4cc(C(C)C)c(C(=O)O)cc4)ccnc3[nH]2)c(OC)cc1	CCN(CC)Cc1cc(-c2cc3c(-c4cc(C(C)C)c(C(=O)O)cc4)ccnc3[nH]2)c(OC)cc1	TCMDC-135051	['TCMDC-135051', '2413716-15-9', 'CHEMBL4798421', 'AKOS040740074', 'MS-28726', 'HY-126323', 'CS-0102605', 'G17004', '4-[2-[5-(Diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid', 'TCMDC-135051', 'TCMDC-135051', '2413716-15-9']	471.252192	4.753900000000003	positive	mcebio	pluskal_mce_1D2_H18_id
PDQVZPPIHADUOO-UHFFFAOYSA-N	PDQVZPPIHADUOO	O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1	O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1	VR23	['VR23', '1624602-30-7', '7-chloro-4-(4-((2,4-dinitrophenyl)sulfonyl)piperazin-1-yl)quinoline', 'Quinoline, 7-chloro-4-[4-[(2,4-dinitrophenyl)sulfonyl]-1-piperazinyl]-', '7-chloro-4-[4-(2,4-dinitrobenzenesulfonyl)piperazin-1-yl]quinoline', '7-Chloro-4-[4-[(2,4-dinitrophenyl)sulfonyl]-1-piperazinyl]quinoline-d8', 'SCHEMBL16013619', 'VR-23', 'BCP16034', 'EX-A1104', 'VR-23;VR 23', 'ZPC60230', '7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline', 'MFCD28502093', 'NSC787037', 's7933', 'AKOS027439885', 'CCG-269521', 'CS-4993', 'NSC-787037', 'SB17009', 'NCGC00482878-01', 'AC-33080', 'AS-72643', 'HY-18741', 'EN300-248387', 'J-690227', 'Z2234169833', 'FT-0700459', 'VR23', 'VR23', '1624602-30-7']	477.050982	1.5372399999999995	both	mcebio	pluskal_mce_1D2_H19_id
AKSIZPIFQAYJGF-UHFFFAOYSA-N	AKSIZPIFQAYJGF	CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1	CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1	Aurora A Inhibitor I	['Aurora A Inhibitor I', '1158838-45-9', 'TC-S 7010', 'N-(2-Chlorophenyl)-4-((2-((4-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)phenyl)amino)-5-fluoropyrimidin-4-yl)amino)benzamide', '2,4-Bisanilinopyrimidine, 10', 'TCS7010', 'Aurora-A-inhibitor-I', 'N-(2-Chlorophenyl)-4-(2-(4-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)phenylamino)-5-fluoropyrimidin-4-ylamino)benzamide', 'N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]benzamide', 'compound 10 [PMID: 19402633]', 'Benzamide, N-(2-chlorophenyl)-4-[[2-[[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]phenyl]amino]-5-fluoro-4-pyrimidinyl]amino]-', 'N-(2-Chlorophenyl)-4-((2-((4-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)-phenyl)amino)-5-fluoropyrimidin-4-yl)amino)benzamide', 'N-(2-Chlorophenyl)-4-[[2-[[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]phenyl]amino]-5-fluoro-4-pyrimidinyl]amino]-benzamide', 'N-(2-chlorophenyl)-4-{[2-({4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}benzamide', 'N-(2-Chlorophenyl)-4-[(2-{4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino}-5-fluoropyrimidin-4-yl)amino]benzamide', 'Aurora Inhibitor, 35', 'Aurora A Inhibitor I?', 'tcs-7010', 'MLS006011045', 'CHEMBL502124', 'GTPL8466', 'SCHEMBL15458953', 'BDBM31837', 'CHEBI:91365', 'DTXSID60657630', 'BCPP000376', 'HMS3265K21', 'HMS3265K22', 'HMS3265L21', 'HMS3265L22', 'HMS3654N08', 'BCP02101', 's1451', 'AKOS015995069', 'Aurora A Inhibitor I (TC-S 7010)', 'BCP9000341', 'CCG-270154', 'CS-0011', 'NCGC00346525-01', 'NCGC00346525-07', 'NCGC00346525-09', 'NCGC00346525-10', 'HY-70061', 'MS-30502', 'SMR004702837', 'DB-060777', 'SW220199-1', 'E98883', 'A909009', 'BRD-K53561341-001-01-8', 'Q27076171', 'FT-0714298', 'Aurora A Inhibitor I', 'TCS7010', '1158838-45-9']	587.221179	3.7027300000000016	both	mcebio	pluskal_mce_1D2_H19_id
WAPNOHKVXSQRPX-ZETCQYMHSA-N	WAPNOHKVXSQRPX	CC(O)c1ccccc1	C[C@H](O)c1ccccc1	(S)-1-Phenylethanol	['(S)-1-Phenylethanol', '1445-91-6', '(S)-(-)-1-Phenylethanol', '(1S)-1-phenylethanol', '(1S)-1-Phenylethan-1-Ol', '(S)-(-)-phenylethanol', '1-Phenylethanol, (S)-', '(s)-1-phenyl-ethanol', '(s)-1-phenyl-1-ethanol', '(S)-1-phenylethan-1-ol', '(-)-Methyl phenyl carbinol', '(S)-(-)-1-Phenylethyl Alcohol', 'Benzenemethanol, a-methyl-, (aS)-', 'S-1-PHENYLETHANOL', '2MIC4QLY2X', '(S)-1-Phenethyl alcohol', 'Benzenemethanol, .alpha.-methyl-, (.alpha.S)-', '(S)-1-Phenylethyl alcohol', '(S)-alpha-methylbenzenemethanol', 'CHEBI:16346', '(S)-(-)-alpha-Methylbenzyl alcohol', 'MFCD00064264', '[S]-1-phenylethanol', '1-Phenylethanol #', 'Benzenemethanol, .alpha.-methyl-, (S)-', 'UNII-2MIC4QLY2X', '(S)-(-)-Sec-Phenylethyl alcohol', '(1S)-1-PHENYL-ETHANOL', '(S)-(-)-sec-Phenethyl Alcohol', '(S)-phenylethanol', 'Benzenemethanol, alpha-methyl-, (S)-', '(-)-1-phenylethanol', '(-)-sec-phenethyl alcohol', 'SCHEMBL7144', '1-phenyl-(1S)-ethan-1-ol', 'CHEMBL348446', '(S)-PHENYLMETHYLCARBINOL', 'DTXSID4073259', '1-PHENYLETHANOL, (-)-', '(-)-.ALPHA.-PHENYLETHANOL', '(-)-1-PHENYL-1-ETHANOL', '(-)-1-PHENYLETHYL ALCOHOL', '(-)-(S)-1-PHENYLETHANOL', '(AlphaS)-alpha-methylbenzenemethanol', 'HY-78093A', 's3365', '(S)-(-)-1-Phenylethanol, 97%', 'AKOS016842975', 'AM84405', '(-)-.ALPHA.-PHENETHYL ALCOHOL', '(-)-.ALPHA.-METHYLBENZYL ALCOHOL', 'AS-13396', 'BP-10717', 'SS1', 'Benzenemethanol, alpha-methyl-, (alphaS)-', 'DB-009378', 'CS-0007824', 'NS00095828', 'P0796', 'EN300-87752', 'F13077', '(1S)-1-phenylethanol;(S)-(-)-1-Phenylethanol', 'A808240', '(S)-(-)-1-Phenylethanol, for chiral derivatization', 'J-007970', 'J-501784', 'Q26841260', 'Z360055168', '(S)-(-)-1-Phenylethanol, >=98.5% (sum of enantiomers, GC)', '(S)-(-)-1-Phenylethanol, for chiral derivatization, >=99.0%', '(S)-(-)-1-Phenylethanol, ChiPros(R), produced by BASF, 98%', '(S)-1-Phenylethanol', '(S)-(-)-Phenylethanol', '1445-91-6']	122.073165	1.68519	missing	mcebio	pluskal_mce_1D2_H19_id
VSWDORGPIHIGNW-UHFFFAOYSA-N	VSWDORGPIHIGNW	S=C(S)N1CCCC1	S=C(S)N1CCCC1	Pyrrolidine-1-carbodithioic acid	['Pyrrolidine-1-carbodithioic acid', 'Pyrrolidine dithiocarbamate', 'Pyrrolidine dithiocarbamic acid', '25769-03-3', '1-Pyrrolidinecarbodithioic acid', 'PDTC', 'Pyrrolidinedithiocarbamate', 'Pyrrolidine-N-carbodithioic acid', 'apdc', 'Tetramethylenedithiocarbamic acid', 'RG3HRQ45HY', 'Ammonium pyrrolidine dithiocarbamate', '1-Pyrrolidinecarbodithioic acid, ammonium salt', 'CHEBI:78782', 'Ammonium 1-pyrrolidinecarbodithioate', '5108-96-3', 'NSC298194', 'Pyrrolidine-N-dithiocarbamic acid ammonium salt', 'UNII-RG3HRQ45HY', 'Pyrrolidine-Dithiocarbamate', 'NCIOpen2_000025', 'Lopac0_001033', 'SCHEMBL322100', 'CHEMBL399491', '1-Pyrrolidinedithiocarbamic acid', 'DTXSID00180437', '1-Pyrrolidinecarbodithioic acid #', 'PDTC & Z-100', 'VSWDORGPIHIGNW-UHFFFAOYSA-N', 'HMS1787J02', 'PDSP1_000811', 'PDSP1_000812', 'PDSP2_000798', 'PDSP2_000799', 'STL146643', 'AKOS005720778', '1-PYRROLIDINEDITHIOCARBOXYLIC ACID', '1-Pyrrolidinecarbodithioic acid & Z-100', 'Pyrrolidinecarbodithioc acid ammonium salt', 'Pyrrolidinodithiocarbamic acid ammonia salt', 'CS-0450422', 'Pyrrolidinedithiocarboxylic acid ammonium salt', 'EN300-06871', '1-Pyrrolidinedithiocarboxylic acid ammonium salt', '25769-03-3 PYRROLIDINEDITHIOCARBAMATE', 'Pyrrolidinedithiocarbamate ammonium;APDC, PDTC?', 'Q7263769', 'Z56946833', 'FT-0694392', 'Pyrrolidinedithiocarbamate (ammonium)', 'Ammonium pyrrolidyldithiocarbamate', 'Ammonium tetramethylenedithiocarbamate', 'Ammonium 1-pyrrolidinyldithiocarbamate', 'Ammonium 1-pyrrolidinedithiocarboxylate', '1-Pyrrolidinecarbodithioic acid, ammonium salt (1:1)', 'Pyrrolidinedithiocarbamate ammonium;APDC, PDTC', 'Ammonium pyrrolidinedithiocarbamate;APDC;1-Pyrrolidinedithiocarboxylic acid ammonium salt;PDTC', 'SR-01000076088', 'EINECS 225-834-4', 'NSC 298194', 'AI3-36577', 'pyrrolidine dithiocarbamic acid, ammonium salt', 'CHEMBL1449651', 'DTXSID8063703', 's3633', 'AKOS025310603', 'Ammonium 1-Pyrrolidine Dithiocarbamate', 'CCG-266316', 'CS-5075', 'NSC-298194', 'Ammonium pyrrolidinedithiocarbamate, ~99%', 'AS-14390', 'HY-18738', 'Pyrrolidinedithiocarbamic acid ammonium salt', 'pyrrolidine-1-carbodithioic acid, ammonia salt', 'SR-01000076088-1', 'SR-01000076088-3', '1-Pyrrolidinecarbodithioic Acid, Ammonium Salt - CAS 5108-96-3', 'Ammonium pyrrolidinedithiocarbamate, purum p.a., >=98.0% (NT)', 'Ammonium pyrrolidinedithiocarbamate; PDTC (ammonium); APDC', 'Pyrrolidine-1-carbodithioic acid', 'Pyrrolidinedithiocarbamate (ammonium)', '5108-96-3']	147.017641	1.2969	missing	mcebio	pluskal_mce_1D2_H19_id
WPMJNLCLKAKMLA-UHFFFAOYSA-N	WPMJNLCLKAKMLA	CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1	CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1	Lomibuvir	['Lomibuvir', 'VX-222', '1026785-59-0', '1026785-55-6', 'VCH-222', 'VX-222 (VCH-222, Lomibuvir)', 'cis-Lomibuvir', 'Lomibuvir (VX-222)', '37L2LF4A2D', '5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid', '1026785-55-6 (or 1026785-59-0)', '2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-[(trans-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-;2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-[(trans-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-', '5-(3,3-DIMETHYLBUT-1-YN-1-YL)-3-((1R,4R)-N-((1R,4R)-4-HYDROXYCYCLOHEXYL)-4-METHYLCYCLOHEXANE-1-CARBOXAMIDO)THIOPHENE-2-CARBOXYLIC ACID', 'Lomibuvir [USAN]', 'Lomibuvir [USAN:INN]', 'UNII-37L2LF4A2D', 'VCH 222', 'VX 22', 'Lomibuvir (VX-222, VCH-222)', 'VX222(Lomibuvir)', 'VCH-222;Lomibuvir', 'LOMIBUVIR [INN]', 'Lomibuvir (USAN/INN)', 'LOMIBUVIR [WHO-DD]', 'SCHEMBL101462', 'SCHEMBL134168', 'SCHEMBL134631', 'CHEMBL2403319', 'CHEMBL3039503', 'CHEMBL3182952', 'SCHEMBL15498313', 'SCHEMBL15893232', 'SCHEMBL15893235', 'SCHEMBL15960458', 'SCHEMBL17856953', 'CHEBI:94757', 'WPMJNLCLKAKMLA-UGLKCIBTSA-N', 'WPMJNLCLKAKMLA-UHFFFAOYSA-N', 'WPMJNLCLKAKMLA-VVPTUSLJSA-N', 'DTXSID801025603', 'HMS3651M11', 'BCP27628', 'BRB78559', 'EX-A1758', 'BDBM50536235', 's1480', 'AKOS030526207', 'AKOS032947336', 'CCG-269187', 'CS-0268', 'DB11954', 'SB16696', 'NCGC00346532-01', 'NCGC00346532-04', 'NCGC00386146-02', '5-(3,3-Dimethyl-1-butyn-1-yl)-3-[(cis-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-2-thiophenecarboxylic acid', 'AC-32880', 'HY-75800', 'MS-28034', 'HY-114571', 'CS-0063437', 'FT-0741642', 'NS00073751', 'SW219140-1', 'A25624', 'D10425', 'J-000757', 'J-516147', 'BRD-K81783531-001-01-4', 'Q27166545', 'Q27256682', 'VX 222;VX222;VCH 222;VCH222;VCH-222', '2-THIOPHENECARBOXYLIC ACID, 5-(3,3-DIMETHYL-1-BUTYN-1-YL)-3-((TRANS-4- HYDROXYCYCLOHEXYL)((TRANS-4-METHYLCYCLOHEXYL)CARBONYL)AMINO)-', '2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-((trans-4-hydroxycyclohexyl)((trans-4-methylcyclohexyl)carbonyl)amino)-', '5-(3,3-Dimethyl-1-butyn-1-YL)-3-{(trans-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino}-2-thiophenecarboxylic acid', '5-(3,3-DIMETHYL-1-BUTYNYL)-3-((TRANS-4-HYDROXYCYCLOHEXYL)((TRANS-4-METHYLCYCLOHEXYL)CARBONYL)AMINO)THIOPHENE-2-CARBOXYLIC ACID', '5-(3,3-dimethyl-but-1-ynyl)-3-[(4-hydroxy-cyclohexyl)-(4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid', '5-(3,3-dimethyl-but-1-ynyl)-3-[(cis-4-hydroxy-cyclohexyl)-(trans-4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid', '5-(3,3-Dimethyl-but-1-ynyl)-3-[(trans-4-hydroxy-cyclohexyl)-(trans-4-methyl-cyclohexane-carbonyl)-amino]-thiophene-2-carboxylic acid', '5-(3,3-Dimethyl-but-1-ynyl)-3-[(trans-4-hydroxy-cyclohexyl)-(trans-4-methyl-cyclohexane-carbonyl)-amino]thiophene-2-carboxylic Acid', '5-(3,3-dimethyl-but-1-ynyl)-3-[(trans-4-hydroxy-cyclohexyl)-(trans-4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid', '5-(3,3-DIMETHYLBUT-1-YN-1-YL)-3-((1R,4R)-N-((1R,4R)-4-HYDROXYCYCLOHEXYL)-4-METHYLCYCLOHEXANE-1-CARBOXAMIDO)THIOPHENE-2-CARBOXYLICACID', '5-(3,3-dimethylbut-1-yn-1-yl)-3-((1r,4R)-N-((1s,4S)-4-hydroxycyclohexyl)-4-methylcyclohexane-1-carboxamido)thiophene-2-carboxylic acid', '5-(3,3-Dimethylbut-1-yn-1-yl)-3-(trans-N-(trans-4-hydroxycyclohexyl)-4-methylcyclohexanecarboxamido)thiophene-2-carboxylic acid', '5-(3,3-dimethylbut-1-ynyl)-3-((1r,4R)-N-((1s,4S)-4-hydroxycyclohexyl)-4-methylcyclohexanecarboxamido)thiophene-2-carboxylic acid', '5-(3,3-Dimethylbut-1-ynyl)-3-((trans-4-hydroxycyclohexyl)((trans-4-methylcyclohexyl)carbonyl)amino)thiophene-2-carboxylic acid', '5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)-oxomethyl]amino]-2-thiophenecarboxylic acid', '2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-[(trans-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-', 'EX-A8667', 'DB-324198', '5-(3,3-dimethylbut-1-yn-1-yl)-3-[N-(4-hydroxycyclohexyl)-4-methylcyclohexaneamido]thiophene-2-carboxylic acid', 'VCH222', 'VX 222', 'VX222', 'Lomibuvir', 'Lomibuvir', '1026785-55-6']	445.22868	4.816670000000005	both	mcebio	pluskal_mce_1D2_H19_id
RWNAOXLCVXJMGM-UHFFFAOYSA-N	RWNAOXLCVXJMGM	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1	CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1	B-Raf inhibitor	['B-Raf inhibitor', '1315330-11-0', 'TAK1/MAP4K2 inhibitor 1', 'BenzaMide, N-[4-[(4-ethyl-1-piperazinyl)Methyl]-3-(trifluoroMethyl)phenyl]-4-Methyl-3-[(6-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)oxy]-', 'B-Raf inhibitor (BenzaMide)', 'N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide', 'n-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methyl-3-((6-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)benzamide', 'N-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]-3-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-({6-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL}OXY)BENZAMIDE', 'N-{4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide', 'SCHEMBL14689441', 'DTXSID80744258', 'RWNAOXLCVXJMGM-UHFFFAOYSA-N', 'BCP21395', 'EX-A2631', 'AKOS016012030', 'CS-1099', 'NCGC00378847-01', 'HY-77251', 'MS-30099', 'F84885', 'N-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phen', 'A14371', 'N-{4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide', 'B-Raf inhibitor', 'TAK1/MAP4K2 inhibitor 1', '1315330-11-0']	552.246059	3.768240000000002	both	mcebio	pluskal_mce_1D2_H19_id
GIJHDGJRTUSBJR-UHFFFAOYSA-N	GIJHDGJRTUSBJR	O=c1ccc2c(cc3occc3c2O)o1	O=c1ccc2c(cc3occc3c2O)o1	Bergaptol	['Bergaptol', '486-60-2', '5-Hydroxypsoralen', '4-Hydroxy-7H-furo[3,2-g]chromen-7-one', '5-Hydroxyfuranocoumarin', '4-Hydroxybergapten', 'Psoralin, 5-hydroxy-', '4-hydroxyfuro[3,2-g]chromen-7-one', '7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-', 'NSC341958', 'KTC8ANI30F', 'CHEMBL242711', 'CHEBI:17377', '7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy-', '5-Hydroxypsoralen;4-Hydroxybergapten', '4-oxidanylfuro[3,2-g]chromen-7-one', 'NSC-341958', '7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy- (8CI)(9CI)', 'UNII-KTC8ANI30F', 'NSC 341958', 'Bergaptols', '5-Hydroxy-6,7-furanocoumarin', '4-Hydroxypsoralen', '5-Hydroxy-Psoralen', '5-Hydroxyfurocoumarin', '5-HYDROXY-PSORALIN', '7H-Furo[3, 4-hydroxy-', '4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one', 'BSPBio_002390', 'MLS002472898', 'Bergaptol, analytical standard', 'SCHEMBL194016', 'SPECTRUM1505137', 'DTXSID40197564', 'HMS2270B20', 'BCP30863', 'CS-M0862', 'BDBM50209569', 'MFCD00210479', 's9442', '4-Hydroxybergapten; 5-Hydroxypsoralen', 'AKOS022646985', 'CCG-266595', 'NCGC00096026-01', 'NCGC00096026-02', 'NCGC00178678-01', 'AC-34217', 'AS-56064', 'DA-05525', 'HY-76316', 'SMR001397009', '5-hydroxy-2H-furo[3,2-g]chromen-2-one', '4-Hydroxy-7H-furo[3,2-g]chromen-7-one #', '4-Hydroxy7H-furo[3,2-g][1]benzopyran-7-one', 'C00758', 'A827582', 'SR-05000002443', 'Q3638533', 'SR-05000002443-1', 'BRD-K36383661-001-01-1', 'Z1509594645', '{7H-Furo[3,} {2-g][1]benzopyran-7-one,} 4-hydroxy-', '4-Hydroxy-7H-furo[3,2-g]chromen-7-one (ACD/Name 4.0)', '8B6', 'FT-0663072', '5-Hydroxypsoralen; 4-Hydroxybergapten', 'Bergaptol', 'Bergaptol', '486-60-2']	202.026609	1.82544	negative	mcebio	pluskal_mce_1D2_H19_id
LYPCULYCGFOIDA-UHFFFAOYSA-N	LYPCULYCGFOIDA	CNC(=O)CNc1cnc2ccc(-c3cc(OC)c(OC)cc3)cc2n1	CNC(=O)CNc1cnc2ccc(-c3cc(OC)c(OC)cc3)cc2n1	1513879-21-4	['1513879-21-4', 'BQR-695', 'BQR695', 'NVP-BQR695', '2-((7-(3,4-dimethoxyphenyl)quinoxalin-2-yl)amino)-N-methylacetamide', 'N~2~-[7-(3,4-Dimethoxyphenyl)quinoxalin-2-Yl]-N-Methylglycinamide', '2-[[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]amino]-N-methylacetamide', '2-{[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]amino}-N-methylacetamide', 'CHEMBL4129665', 'BCP28971', 's6571', 'AKOS037515547', 'CS-8070', 'BS-15170', 'HY-18748', 'D80689', 'Q27458515', '2-(7-(3,4-Dimethoxyphenyl)quinoxalin-2-ylamino)-N-methylacetamide', 'NVP-BQR695; NVP-BQR-695; NVP-BQR 695; BQR-695; BQR 695', 'BQR', 'BQR 695', 'A16938', '1513879-21-4', 'BQR-695', '1513879-21-4']	352.153541	0.3580300000000012	both	mcebio	pluskal_mce_1D2_H19_id
DBXFAPJCZABTDR-WBYYIXQISA-N	DBXFAPJCZABTDR	CC=C(C)C(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C	C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	Cephalomannine	['Cephalomannine', '71610-00-9', 'Taxol B', 'NSC 318735', 'N799XED1KL', 'MFCD01075131', 'Benzenepropanoic acid, alpha-hydroxy-beta-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-', 'NSC-318735', 'UNII-N799XED1KL', 'SCHEMBL33711', 'MLS006011264', 'CHEMBL305522', 's2408', 'AKOS008901373', 'AKOS025401629', 'CCG-270516', 'CS-1142', '4,10beta-bis(acetyloxy)-1,7beta-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-[[(2E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'AC-23874', 'HY-77554', 'SMR004703015', 'PACLITAXEL IMPURITY B [EP IMPURITY]', 'AB01566853_01', 'N-Debenzoyl-N-tigloylpaclitaxel (Cephalomannine)', 'Q-100790', 'BRD-K68904758-001-03-5', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(benzoyloxy)-4,11-dihydroxy-9-(((2R,3S)-2-hydroxy-3-((E)-2-methylbut-2-enamido)-3-phenylpropanoyl)oxy)-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]benzoate', 'BENZENEPROPANOIC ACID, .ALPHA.-HYDROXY-.BETA.-(((2E)-2-METHYL-1-OXO-2-BUTEN-1-YL)AMINO)-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,11-DIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-', 'Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)amino)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-', 'Benzenepropanoic acid, alpha-hydroxy-beta-((2-methyl-1-oxo-2-butenyl)amino)-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(aR*,betaS*),11alpha,12alpha,12aalpha,12balpha))-', 'SodiumhydrogenferricDTPA', 'Taxol B (Cephalomannine)', '(?R,?S)-?-Hydroxy-?-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]benzenepropanoic acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydr', 'o-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester', 'Cephalomannine', 'Cephalomannine', '71610-00-9']	831.346605	3.2786800000000014	both	mcebio	pluskal_mce_1D2_H19_id
ZKUCFFYOQOJLGT-UHFFFAOYSA-N	ZKUCFFYOQOJLGT	CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]2)n(CCC)c1=O	CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]2)n(CCC)c1=O	264622-53-9	['264622-53-9', 'MRS 1706', 'MRS-1706', 'MRS1706', 'N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide', 'YEE5LME5K5', 'CHEMBL17002', 'N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-1,2,3,6-tetrahydropurin-8-yl)phenoxy]acetamide', 'Acetamide, N-(4-acetylphenyl)-2-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy)-', 'Acetamide, N-(4-acetylphenyl)-2-(4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy)-', 'N-(4-Acetylphenyl)-2-(4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy)acetamide', 'N-(4-Acetylphenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy)acetamide', 'Acetamide, N-(4-acetylphenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-', 'N-(4-acetylphenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide', 'N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide', 'Tocris-1584', 'UNII-YEE5LME5K5', 'GTPL3287', 'SCHEMBL1223972', 'DTXSID40408687', 'BDBM50086173', 'MRS-1706?', 'AKOS024456683', 'NCGC00025221-01', 'BS-44754', 'N-(4-Acetylphenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]acetamide', 'HY-103186', 'CS-0025272', 'D80541', 'SR-01000597590', 'J-016439', 'Q6592650', 'SR-01000597590-1', 'N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)phenoxy]acetamide', 'N-(4-Acetyl-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide (0.23H2O)', 'N-(4-acetylphenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1h-purin-8-yl)-phenoxy]acetamide', 'A16868', '264622-53-9', 'MRS-1706', '264622-53-9']	503.216869	3.6870100000000017	positive	mcebio	pluskal_mce_1D2_H19_id
DMZCCFMMPHJWQY-BKWLFHPQSA-N	DMZCCFMMPHJWQY	CCN(CC)CCOC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1	CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1	2855-62-1	['2855-62-1', 'LS-3360', '539DN9NA2P', '3beta-(2-(Diethylamino)ethoxy)androst-5-en-17-one', '3beta-(2-diethylaminoethoxy)androst-5-en-17-one', 'UNII-539DN9NA2P', 'CHEMBL365141', 'Androst-5-en-17-one, 3beta-(2-(diethylamino)ethoxy)-', 'Androst-5-en-17-one, 3-(2-(diethylamino)ethoxy)-, (3beta)-', '3beta-[2-(diethylamino)ethoxy]androst-5-en-17-one', 'U18666A (free base)', 'U-18666A (free base)', 'SCHEMBL820306', 'DTXSID2048246', 'CHEBI:190402', 'BDBM50170651', 'F16143', '3beta-[2-(diethylamino)ethoxy] androst-5-en-17-one', 'Q27261085', '3-[2-(DIETHYLAMINO)ETHOXY]-(3B)-ANDROST-5-EN-17-ONE', '3.BETA.-(2-(DIETHYLAMINO)ETHOXY)ANDROST-5-EN-17-ONE', 'ANDROST-5-EN-17-ONE, 3.BETA.-(2-(DIETHYLAMINO)ETHOXY)-', '(3alpha,8alpha,14beta)-3-[2-(diethylamino)ethoxy]androst-5-en-17-one', 'ANDROST-5-EN-17-ONE, 3-(2-(DIETHYLAMINO)ETHOXY)-, (3.BETA.)-', '(3S,8R,9S,10R,13S,14S)-3-(2-Diethylamino-ethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-cyclopenta[a]phenanthren-17-one', '3039-71-2', 'U18666A', 'U 18666A', 'U-18666A', '3beta-(2-Diethylaminoethoxy)androst-5-en-17-one hydrochloride', 'U 18,666A', 'U-18,666A', 'NSC 70801', 'NSC-70801', 'V0DPR5J8ZJ', 'DTXSID3046904', '(3S,8R,9S,10R,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one hydrochloride', 'UNII-V0DPR5J8ZJ', 'MFCD00210908', '3-beta-(2-(Diethylamino)ethoxy)androst-5-en-17-one', 'NCGC00181332-01', 'U 18666A, powder', 'C22H28Cl2N2.2HCl', 'SCHEMBL4541550', 'CHEMBL2354929', 'DTXCID1026904', 'CHEBI:190404', '(3S,8R,9S,10R,13S,14S)-3-(2-(diethylamino)ethoxy)-10,13-dimethyl-3,4,7,8,9,10,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one hydrochloride', 'EX-A5264', 'NSC70801', 'Tox21_112792', 'Androst-5-en-17-one, hydrochloride', 'HB3543', 's9669', 'AKOS024456717', 'AC-36744', 'MS-27449', 'CAS-3039-71-2', 'HY-107433', 'CS-0028465', 'A937781', 'Androst-5-en-17-one, hydrochloride, (3.beta.)-', 'SR-01000946298', 'SR-01000946298-1', '3beta-(2-diethylaminoethoxy)androst-5-en-17-one HCl', 'Q27291375', '3-beta-2-Diethylaminoethoxyandrost-5-en-17-one hydrochloride', '(2R,3R)-2,3-O-(1-Phenylethylidene)-L-tartaricAcidDimethylEster', '(3?)-3-[2-(Diethylamino)ethoxy]androst-5-en-17-one hydrochloride', '(3b)-3-[2-(Diethylamino)ethoxy]androst-5-en-17-one hydrochloride', '3beta-[2-(diethylamino)ethoxy]androst-5-en-17-one hydrochloride', '3.BETA.-(2-DIETHYLAMINOETHOXY)ANDROST-5-EN-17-ONE HYDROCHLORIDE', 'Androst-5-en-17-one, 3beta-(2-(diethylamino)ethoxy)-, hydrochloride', 'N,N-diethyl-2-[(17-oxoandrost-5-en-3beta-yl)oxy]ethanaminium chloride', 'Androst-5-en-17-one, 3-(2-(diethylamino)ethoxy)-, hydrochloride, (3beta)-', 'Androst-5-en-17-one, 3-[2-(diethylamino)ethoxy]-, hydrochloride (1:1), (3|A)-', 'ANDROST-5-EN-17-ONE, 3.BETA.-(2-(DIETHYLAMINO)ETHOXY)-, HYDROCHLORIDE', 'trans-N,N-bis[2-Chlorophenylmethyl] -1,4-cyclohexanedimethanamine dihydrochloride', '(3S,8R,9S,10R,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride', 'ANDROST-5-EN-17-ONE, 3-(2-(DIETHYLAMINO)ETHOXY)-, HYDROCHLORIDE (1:1), (3.BETA.)-', '2855-62-1', 'U18666A', '3039-71-2']	387.31373	5.245300000000006	positive	mcebio	pluskal_mce_1D2_H20_id
GXPYCYWPUGKQIJ-UHFFFAOYSA-N	GXPYCYWPUGKQIJ	FC(F)(F)c1cccc(C2CNCCO2)c1	FC(F)(F)c1cccc(C2CNCCO2)c1	Flumexadol	['Flumexadol', '30914-89-7', '2-[3-(trifluoromethyl)phenyl]morpholine', '2-(3-(Trifluoromethyl)phenyl)morpholine', 'Flumexadol [INN]', 'CERM-1841', 'V9783UEL0F', 'Flumexadolum', 'Flumexadolum [INN-Latin]', '1841 Cerm', '1841CERM', '2-(alpha,alpha,alpha-Trifluoro-m-tolyl)morpholine', 'BRN 1215543', 'UNII-V9783UEL0F', '(2R)-2-[3-(trifluoromethyl)phenyl]morpholine', 'Tetrahydro-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-1,4-oxazine', '(+/-)-FLUMEXADOL', 'CHEMBL578767', 'SCHEMBL2109440', 'CERM 1841', 'FLUMEXADOL, (+/-)-', 'DTXSID00865570', '1,4-Oxazine, tetrahydro-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-', 'MFCD00864259', 'AKOS009358700', 'BS-14068', 'HY-133024', 'CS-0109485', 'NS00121791', 'EN300-98201', 'SR-01000945260', '2-(3-Trifluoromethyl)phenyltetrahydro-1,4- oxazine', 'SR-01000945260-1', 'Q27291694', 'F8880-8284', 'Z397586650', '2-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)MORPHOLINE', 'Flumexadol', 'Flumexadol', '30914-89-7']	231.087099	2.25688	positive	mcebio	pluskal_mce_1D2_H20_id
FFPXPXOAFQCNBS-UHFFFAOYSA-N	FFPXPXOAFQCNBS	CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F	CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F	BAY 73-6691 racemate	['BAY 73-6691 racemate', '794568-90-4', 'BAY 73-6691 (racemate)', '1-(2-Chlorophenyl)-6-[(2s)-3,3,3-Trifluoro-2-Methylpropyl]-1,7-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One', 'BAY73-6691racemate', 'SCHEMBL1457406', 'CHEMBL3671266', 'FFPXPXOAFQCNBS-UHFFFAOYSA-N', 'BDBM130503', '1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one', 'AKOS040732550', 'CS-8126', 'HY-104028A', 'MS-25591', 'DB-014701', 'G15908', 'US8822479, 37-1', 'Q4834702', 'Q27458573', '1-(2-chlorophenyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one', 'FT-0771983', 'BAY 73-6691 racemate', 'BAY 73-6691 (racemate)', '794568-90-4']	356.065173	3.7298500000000017	both	mcebio	pluskal_mce_1D2_H20_id
GBNREAYNZPJROB-UHFFFAOYSA-N	GBNREAYNZPJROB	O=C(NCc1cccs1)c1nn2c(C(F)(F)Cl)cc(-c3ccco3)nc2c1	O=C(NCc1cccs1)c1nn2c(C(F)(F)Cl)cc(-c3ccco3)nc2c1	Anguizole	['Anguizole', '442666-98-0', '7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide', '7-(Chlorodifluoromethyl)-5-(2-furanyl)-N-(2-thienylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide', 'CS-0558', 'CHEMBL2170006', 'SCHEMBL14366829', 'DTXSID30359937', 'GBNREAYNZPJROB-UHFFFAOYSA-N', 'BCP21132', 'Anguizole,CAS:442666-98-0', 'AKOS025149511', 'NCGC00379046-01', 'HY-13321', 'MS-27033', 'DB-213380', 'F84511', 'A924203', '7-(chlorodifluoromethyl)-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide', '7-[chloro(difluoro)methyl]-5-(2-furyl)-N-(2-thienylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide', '7-[chloro(difluoro)methyl]-5-furan-2-yl-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2 carboxamide', 'Anguizole', 'Anguizole', '442666-98-0']	408.025931	3.5105400000000024	positive	mcebio	pluskal_mce_1D2_H20_id
DZDNGSNKWIORRZ-UHFFFAOYSA-N	DZDNGSNKWIORRZ	NCc1cc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)ccc1	NCc1cc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)ccc1	1875036-75-1	['1875036-75-1', 'BI8626', 'yl)pyrimido[5,4-d]pyrimidin-4-amine', 'N-[[3-(aminomethyl)phenyl]methyl]-4-(4-benzylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine', 'N-{[3-(aminomethyl)phenyl]methyl}-8-(4-benzylpiperazin-1-yl)pyrimido[5,4-d][1,3]diazin-4-amine', 'N-(3-(Aminomethyl)benzyl)-8-(4-benzylpiperazin-1- yl)pyrimido[5,4-d]pyrimidin-4-amine', 'EX-A5719', 'MFCD32062793', 'AKOS040741335', 'MS-27919', 'SY341985', 'HY-120204', 'CS-0077135', 'BI8626(BI-8626;BI8626)', 'G16715', 'N-(3-(Aminomethyl)benzyl)-8-(4-benzylpiperazin-1-', 'N-[3-(Aminomethyl)benzyl]-8-(4-benzyl-1-piperazinyl)pyrimido[5,4-d]pyrimidin-4-amine', '1875036-75-1', 'BI8626', '1875036-75-1']	440.243693	1.4590300000000005	positive	mcebio	pluskal_mce_1D2_H20_id
ZFOMCSNUEHMROO-UHFFFAOYSA-N	ZFOMCSNUEHMROO	COc1cc2c(cc1)nc1ccc(OC)cc1c2SCCCN	COc1cc2c(cc1)nc1ccc(OC)cc1c2SCCCN	184582-62-5	"['184582-62-5', 'LDN-192960', '3-(2,7-dimethoxyacridin-9-ylthio)propan-1-amine', '3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine', '3-((2,7-Dimethoxyacridin-9-yl)thio)propan-1-amine', 'MFCD02752814', '3-[(2,7-Dimethoxyacridin-9-yl)thio]propan-1-amine', 'CCRIS 8174', '3-[(2,7-Dimethoxy-9-acridinyl)thio]-1-propanamine Hydrochloride', ""2,7-Dimethoxy-9-(3'-aminopropyl)thioacridine"", 'SCHEMBL2550572', 'CHEMBL5095897', 'HMS3749C15', 'BCP06879', 'EX-A4806', 'LDN192960', 's3406', 'AKOS025149448', 'CS-7964', 'NCGC00402289-04', 'AC-35777', 'HY-13455', 'SY263538', 'DB-293439', 'F18333', '3-[(2,7-DIMETHOXYACRIDIN-9-YL)SULFANYL]PROPAN-1-AMINE', '2309172-48-1', 'LDN-192960 (hydrochloride)', 'LDN-192960 Dihydrochloride', '3-(2,7-Dimethoxy-acridin-9-ylsulfanyl)-propylamine dihydrochloride', '3-((2,7-Dimethoxyacridin-9-yl)thio)propan-1-amine dihydrochloride', '3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine;dihydrochloride', '3-[(2,7-dimethoxy-9-acridinyl)thio]-1-propanamine,dihydrochloride', 'LDN-192960 hydrochloride', 'LDN-192960 2HCl', 'HY-13455A', 'AKOS037643510', 'AS-16677', 'CS-0102845', 'J-011829', '184582-62-5', 'LDN-192960 (hydrochloride)', '2309172-48-1']"	328.124549	1.95643	positive	mcebio	pluskal_mce_1D2_H20_id
ZPXRQFLATDNYSS-BJMVGYQFSA-N	ZPXRQFLATDNYSS	COC(=O)CCC(C)=CCc1c(OC)c(C)c2COC(=O)c2c1O	COC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2COC(=O)c2c1O	Methyl mycophenolate	['Methyl mycophenolate', '31858-66-9', 'Methyl Mycophenolate (EP Impurity E)', 'Mycophenolic Acid Methyl Ester', '(E/Z)-Methyl mycophenolate', '24243-40-1', 'methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate', '0B5C0EG8E8', 'CHEMBL237760', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, methyl ester, (4E)-', 'Methyl (E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', 'methyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate', 'Mycophenolate methyl ester', 'UNII-0B5C0EG8E8', 'Methyl (4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroiso-benzofuran-5-yl)-4-methylhex-4-enoate; Mycophenolate Mofetil Imp. E (EP); Methyl Mycophenolate (EP Impurity E)', 'MPA-OMe', 'Mycophenolate mofetil specified impurity E [EP]', 'SCHEMBL1152477', 'Mycophenolate mofetil impurity, methyl mycophenolate- [USP]', 'DTXSID501112946', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid methyl ester', 'Mycophenolate Mofetil EP Impurity E', 'BDBM50331100', 'AKOS040744287', 'AT27356', 'HY-113972A', 'Mycophenolic acid methyl ester_130118', 'CS-0112357', 'J-018555', 'MYCOPHENOLATE MOFETIL IMPURITY E [EP IMPURITY]', 'MYCOPHENOLATE SODIUM IMPURITY C [EP IMPURITY]', 'Q27236563', 'MYCOPHENOLATE MOFETIL IMPURITY, METHYL MYCOPHENOLATE- [USP IMPURITY]', '(E)-Methyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate', 'Methyl (4E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', 'methyl (E) 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoate', 'methyl (E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7- methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoate', 'methyl (E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxoisobenzofuran-5-yl) -4-methyl-4-hexenoate', 'methyl (E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoate', 'methyl (E)-6-(1,3-dihydro4-hydroxy-6-methoxy-7-methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoate', 'methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate', '4-Methyl-5-methoxy-6-[(E)-3-methyl-6-oxo-6-methoxy-2-hexenyl]-7-hydroxy-1,3-dihydroisobenzofuran-1-one', 'Methyl mycophenolate', 'Methyl mycophenolate', '31858-66-9']	334.141638	1.67796	missing	mcebio	pluskal_mce_1D2_H20_id
IMUBGIOLZQTIGI-UHFFFAOYSA-N	IMUBGIOLZQTIGI	C=CCc1c(O)c2c(cc1)C(=O)c1ccccc1C2=O	C=CCc1c(O)c2c(cc1)C(=O)c1ccccc1C2=O	64302-87-0	"['64302-87-0', 'R162', '2-allyl-1-hydroxy-9,10-anthraquinone', '2-allyl-1-hydroxy-anthraquinone', '9,10-Anthracenedione, 1-hydroxy-2-(2-propenyl)-', '1-hydroxy-2-prop-2-enylanthracene-9,10-dione', '2-allyl-1-hydroxyanthra-9,10-quinone', '1-hydroxy-2-(prop-2-en-1-yl)-9,10-dihydroanthracene-9,10-dione', '1-HYDROXY-2-(PROP-2-EN-1-YL)ANTHRACENE-9,10-DIONE', 'SCHEMBL2834207', 'CHEBI:85885', 'BCP32789', 'AKOS024341711', 'CS-7556', '2-allyl-1-hydroxyanthracene-9,10-dione', ""1-hydroxy-2-(prop-2'-enyl)anthraquinone"", 'AS-77417', 'HY-103096', 'R162?', 'EN300-213138', 'N16860', 'R 162; R-162', ""1-hydroxy-2-(prop-2'-enyl)-9,10-anthraquinone"", 'A901833', 'Q27158765', 'Z2046943776', '1-Hydroxy-2-allyl-9,10-anthraquinone', '1-Hydroxy-2-(2-propen-1-yl)-9,10-anthracenedione', '64302-87-0', 'R162', '64302-87-0']"	264.078644	2.16014	missing	mcebio	pluskal_mce_1D2_H20_id
TWKYXZSXXXKKJU-FQEVSTJZSA-N	TWKYXZSXXXKKJU	O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2CCC2)ncc1	O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCC2)ncc1	1616391-87-7	['1616391-87-7', 'GSK591', 'EPZ015866', 'GSK3203591', '(S)-2-(Cyclobutylamino)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)isonicotinamide', '2-(CYCLOBUTYLAMINO)-N-[(2S)-3-(3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-2-HYDROXYPROPYL]PYRIDINE-4-CARBOXAMIDE', '2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyridine-4-carboxamide', '2-(Cyclobutylamino)-N-[(2s)-3-(3,4-Dihydroisoquinolin-2(1h)-Yl)-2-Hydroxypropyl]pyridine-4-Carboxamide', '4-Pyridinecarboxamide, 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropyl]-', 'EPZ015866;GSK3203591', 'GTPL8954', 'CHEMBL4542380', 'SCHEMBL16220740', 'BDBM178085', 'EX-A1117', 'MFCD30187524', 's8111', 'AKOS030526610', 'CCG-268410', 'CS-5643', 'EPZ-015866', 'NCGC00483168-01', 'AC-35340', 'AS-74824', 'GSK591, >=97% (HPLC)', 'HY-100235', 'A901563', 'US9675614, 188', 'GSK591 (EPZ015866,GSK3203591)', 'GSK591; EPZ015866; GSK3203591', 'Q27077914', '2-(Cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropyl]-4-pyridinecarboxamide;GSK591', '4Z2', 'A14374', 'EPZ015866; GSK3203591', '1616391-87-7', 'GSK591', '1616391-87-7']	380.221226	1.6502599999999987	both	mcebio	pluskal_mce_1D2_H20_id
SVOQIEJWJCQGDQ-UHFFFAOYSA-N	SVOQIEJWJCQGDQ	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1	Eltrombopag	"['Eltrombopag', '496775-61-2', ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'SB497115', 'Eltrombopag [INN]', 'SB 497115', 'SB-497115', 'UNII-S56D65XJ9G', '(ZE)-Eltrombopag', 'Eltrombopag free base', 'CHEMBL461101', 'S56D65XJ9G', ""3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'DTXSID5057753', 'CHEBI:85010', 'Eltrombopag (SB-497115-GR)', '496775-61-2 (free base)', '1807882-48-9', '376591-99-0', 'NCGC00274067-01', ""(1,1'-Biphenyl)-3-carboxylic acid, 3'-((2Z)-(1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene)hydrazino)-2'-hydroxy-"", ""3'-{2-[(4E)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'AMG531', 'HSDB 8212', ""3'-((2Z)-2-(1-(3,4-DIMETHYLPHENYL)-3-METHYL-5-OXO-1,5-DIHYDRO-4H-PYRAZOL-4-YLIDENE)DIAZANYL)-2'-HYDROXYBIPHENYL-3-CARBOXYLIC ACID"", ""3'-{(2z)-2-(1-[3,4-dimethylphenyl]-3-methyl-5-oxo-1,5-dihydro-4h-pyrazol-4-ylidene)diazanyl}-2'-hydroxybiphenyl-3-carboxylic acid"", 'Eltrombopag- Bio-X', 'ELTROMBOPAG [MI]', 'SB-497 115', 'ELTROMBOPAG [VANDF]', 'ELTROMBOPAG [MART.]', 'SCHEMBL18910', 'ELTROMBOPAG [WHO-DD]', ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,"", 'MLS006010024', 'SCHEMBL164270', 'SCHEMBL211081', 'SCHEMBL211082', 'ELTROMBOPAG [EMA EPAR]', 'CHEMBL478463', 'GTPL6961', 'CHEMBL3186485', 'DTXCID6031542', 'SCHEMBL26684256', 'EX-A443', 'XDXWLKQMMKQXPV-QYQHSDTDSA-N', 'XDXWLKQMMKQXPV-UHFFFAOYSA-N', 'BCPP000243', 'HMS3655B14', 'HMS3743O17', 'AMY10836', 'BCP01884', 'Tox21_113965', 'BDBM50248106', 'MFCD20926253', 's4502', 'AKOS015920246', 'AKOS026750537', 'AKOS030524935', 'AKOS037515498', 'BCP9000641', 'CCG-269152', 'CS-1565', 'DB06210', 'EX-7216', 'SB19101', 'NCGC00274067-02', '3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid', 'AS-19180', 'AS-35176', 'BE164406', 'HY-15306', 'SMR004701208', 'CAS-496775-61-2', 'FT-0660417', 'NS00031938', 'SW219608-1', 'SB-497115-GR;SB497115', 'A25156', 'C75316', 'EN300-260743', 'AB01274808-01', 'AB01274808_02', 'EN300-1709152', 'EN300-23586760', 'Q411588', 'Z2568748600', ""(1,1'-BIPHENYL)-3-CARBOXYLIC ACID, 3'-(2-(1-(3,4-DIMETHYLPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)DIAZENYL)-2'-HYDROXY-"", ""(E)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazineyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""(Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-[(2Z)- [1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazinyl}-2'-hydroxy[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{N'-[1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydropyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-{N'-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", '3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid', '3-[(5E)-5-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]hydrazin-1-ylidene}-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[(5Z)-5-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]hydrazin-1-ylidene}-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2-hydroxy-[1,1-biphenyl]-3-carboxylic acid', ""SB 497115; SB497115GR;3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'MFCD21090400', 'A12686', '2097678-09-4', '3-[(5E)-5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[3-[2-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-4-ylidene]hydrazino]-2-hydroxyphenyl]benzoic acid', 'Eltrombopag', 'Eltrombopag', '496775-61-2']"	442.164105	4.464450000000004	negative	mcebio	pluskal_mce_1D2_H20_id
HGVDHZBSSITLCT-JLJPHGGASA-N	HGVDHZBSSITLCT	CN1CCc2c(C1)sc(C(=O)NC1CC(C(=O)N(C)C)CCC1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	EDOXABAN	"['EDOXABAN', '480449-70-5', '912273-65-5', 'DU-176', 'UNII-NDU3J18APO', 'NDU3J18APO', 'DU-176b', 'CHEBI:85973', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide', 'CHEMBL1269025', 'HSDB 8406', 'DTXSID50197398', '480449-70-5 (free base)', 'EDOXABAN (MART.)', 'EDOXABAN [MART.]', ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", 'Edoxaban [USAN]', 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-((1S,2R,4S)-4- ((dimethylamino)carbonyl)- 2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-', 'Edoxaban [USAN:INN]', 'edoxabanum', 'Edoxaban (USAN/INN)', 'EDOXABAN [INN]', 'EDOXABAN [MI]', 'EDOXABAN [WHO-DD]', 'SCHEMBL330046', 'AMY508', 'GTPL7575', 'B01AF03', 'DTXCID60119889', 'HGVDHZBSSITLCT-JLJPHGGASA-N', 'EX-A5582', 'BDBM50328731', 'MFCD13195544', 's4429', 'AKOS005146069', 'CS-1331', 'DB09075', 'NCGC00378907-01', 'NCGC00378907-02', 'NCGC00378907-03', 'AC-35419', 'AS-35107', 'HY-10264', 'D09710', 'A860576', 'EN300-20605508', 'Q21011234', 'Z2301684749', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]ethanediamide"", 'N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide', ""N-(5-Chloro-2-pyridinyl)-N'-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]ethanediamide"", ""N-(5-Chloro-2-pyridinyl)-N'-[4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide;"", ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)"", ""N-(5-chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide"", 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5, 6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl) ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide', ""N-(5-chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", 'EDOXABAN', 'Edoxaban', '480449-70-5']"	547.176851	0.7448600000000015	missing	mcebio	pluskal_mce_1D2_H21_id
HLFSDGLLUJUHTE-SNVBAGLBSA-N	HLFSDGLLUJUHTE	c1ccc(C2CN3CCSC3=N2)cc1	c1ccc([C@H]2CN3CCSC3=N2)cc1	levamisole	['levamisole', '14769-73-4', 'Levamisol', 'L-Tetramisole', 'Wormicid', 'Ketrax', 'Lepuron', 'LEVOMYSOL', '(S)-(-)-Levamisole', 'Levamisolum', 'Vermisol 150', '(S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '(-)-Tetramisole', 'Levamisol [INN-Spanish]', 'Levamisolum [INN-Latin]', '(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole', 'TCMDC-125847', 'Tetramisole, (s)-', '(6S)-6-phenyl-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole', 'dl-Tetramisole', 'Levovermax', 'Totalon', 'L-tetramisol', 'EINECS 238-836-5', 'Levamisole (INN)', 'CHEBI:6432', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (S)-', 'L-2,3,5,6-Tetrahyro-6-phenylimidazo(2,1-b)thiazole', 'UNII-2880D3468G', '(S)-(-)-tetramisole', 'CHEMBL1454', 'Levotetramisole', '2880D3468G', 'DTXSID4023206', 'Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (6S)-', '(S)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole', '(6S)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '14769-73-4 (FREE BASE)', 'LEVAMISOLE [INN]', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (6S)-', 'Levamisol (INN-Spanish)', 'Levamisolum (INN-Latin)', 'Levamisole [INN:BAN]', 'LEVAMISOLE (MART.)', 'LEVAMISOLE [MART.]', '49548-36-9', 'L(-)-Levamisole', 'Ketrax (TN)', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole', 'levamisolo', '(-)-6-phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)thiazole', '(-)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '(S)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole', '(-)-6-phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)(1,3)thiazole', '(-)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole', '(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)(1,3)thiazole', 'MFCD00792481', 'Tramisol Pour-On', 'Levamisol 100 microg/mL in Acetonitrile', '(-)-Levamisole', 'Spectrum_001609', 'LEVAMISOLE [MI]', 'Prestwick0_000182', 'Prestwick1_000182', 'Prestwick2_000182', 'Spectrum2_000865', 'Spectrum3_000962', 'Spectrum4_001078', 'Spectrum5_001645', 'LEVAMISOLE [VANDF]', 'P00039', 'LEVAMISOLE [WHO-DD]', 'Lopac0_000690', 'SCHEMBL19227', 'BSPBio_002563', 'KBioGR_001436', 'KBioSS_002089', 'cid_68628', 'BIDD:GT0372', 'DivK1c_000667', 'SPBio_000909', 'SPBio_002024', 'DTXCID103206', 'GTPL7210', 'LEVAMISOLE [GREEN BOOK]', 'KBio1_000667', 'KBio2_002089', 'KBio2_004657', 'KBio2_007225', 'KBio3_001783', 'P02CE01', 'NINDS_000667', 'HMS2090O04', 'Totalon Topical Cattle Anthelmintic', 'HY-A0106', 'BDBM50241179', 'DL-429', 'AKOS001637203', 'CCG-204775', 'CS-W009271', 'DB00848', 'DS-4066', 'SDCCGSBI-0050668.P004', 'IDI1_000667', 'NCGC00162225-02', 'NCGC00162225-03', 'NCGC00162225-04', 'NCGC00162225-05', 'NCGC00162225-08', 'NCGC00162225-14', 'AC-18929', 'NCI60_001476', 'SBI-0050668.P003', 'NS00000419', 'C07070', 'C72809', 'D08114', 'AB00053661-07', 'AB00053661-08', 'AB00053661_09', 'AB00053661_10', 'EN300-7407664', 'A808675', 'Q417097', 'BRD-K73107279-003-03-4', '2,3,5,6-Tetrahydro-6-phenyl-imidazo[2,1-b]thiazole, (S)-', '6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole (Levamisole)', '6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole(Levamisole)', '6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole(tetramisole)', 'levamisole;6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole', 'tetramisole;6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole', '(-)-Tetramisole hydrochloride', 'NSC177023', '16595-80-5', 'Levamisole (hydrochloride)', 'Levamisole hydrochloride', 'Levamisole HCl', 'Ergamisol', '(S)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole hydrochloride', 'Ascaridil', 'Tramisol', 'Tramisole', 'Decaris', 'Niratic hydrochloride', 'Stimamizol hydrochloride', 'NSC-177023', 'Niratic-puron hydrochloride', 'Spartakon l', 'L-narpenol', 'R 12,564', 'Spartakon', 'R 12564', 'R-12,564', 'CHEBI:6433', '74191-78-9', 'DTXSID7047518', 'Tetramisole hydrochloride, (s)-', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole monohydrochloride', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride, (S)-', 'DL9055K809', 'Dekaris', 'Levacide', 'Levadin', 'Levasole', 'Nemicide', 'Solaskil', 'Meglum', 'Nilverm forte', 'Worm-chek', '(6S)-6-phenyl-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole hydrochloride', '(7S)-7-phenyl-4-thia-1,6-diazabicyclo[3.3.0]oct-5-ene hydrochloride', 'Ripercol-L', 'Citarin L', '16595-80-5 (HCL)', 'R 12654', 'R-12564', 'DTXCID5027518', 'Levomysol hydrochloride', '(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole;hydrochloride', 'KW 2LE-T', 'SMR001230807', 'KW-2-LE-T', 'Levamisole hydrochloride [USAN]', 'Levamisol hydrochloride', 'SR-01000075969', 'EINECS 240-654-6', 'L-Tetramisole hydrochloride', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole Hydrochloride', 'UNII-DL9055K809', 'LEV hydrochloride', 'Ergamisol (TN)', 'NCGC00094446-03', 'Prestwick_294', 'Levamisole hydrochloride [USAN:USP]', 'MFCD00012675', 'Levamisoli hydrochloridum', 'Levamisole HCl(Ergamisol)', 'L-(-)-2,3,5,6-Tetrahydro-6-phenyl-imidazo(2,1-b)thiazole hydrochloride', 'Ergamisol (TN) (Janssen)', 'CAS-16595-80-5', 'CHEMBL1770', 'SCHEMBL19226', 'BMK1-H6', 'Levamisole Hydrochloride,(S)', 'Imidazo[2, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride', 'MLS002153440', 'MLS002222198', 'MLS002695941', 'SPECTRUM1503245', 'Levamisole hydrochloride (USP)', '((-)-Tetramisole hydrochloride', 'HMS1568F05', 'HMS1922M11', 'BCP13755', 'Levamisole Hydrochloride (Ergamisol)', 'Tox21_111282', 'Tox21_500690', 'CCG-40301', 'LEVAMISOLE HYDROCHLORIDE [MI]', 's1939', 'LEVAMISOLE HYDROCHLORIDE [JAN]', '(S)-(-)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole hydrochloride', 'AKOS015951350', 'L(-)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole hydrochloride', 'Tox21_111282_1', 'KW-2299', 'LP00690', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride, (-)-', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride, L-(-)-', 'LEVAMISOLE HYDROCHLORIDE [MART.]', 'LEVAMISOLE HYDROCHLORIDE [USP-RS]', 'LEVAMISOLE HYDROCHLORIDE [WHO-DD]', 'LEVAMISOLE HYDROCHLORIDE [WHO-IP]', 'NCGC00094046-01', 'NCGC00261375-01', 'NCGC00263461-01', 'AC-23973', 'AS-13370', 'BL166245', 'HY-13666', 'EU-0100690', 'L0231', 'LEVAMISOLE HYDROCHLORIDE [GREEN BOOK]', 'T1215', '(-)-Tetramisole hydrochloride, >=99% (GC)', 'LEVAMISOLE HYDROCHLORIDE [ORANGE BOOK]', 'C07906', 'D00750', 'D78137', 'EN300-122366', 'L 9756', 'LEVAMISOLE HYDROCHLORIDE [EP MONOGRAPH]', 'LEVAMISOLE HYDROCHLORIDE [USP MONOGRAPH]', 'LEVAMISOLI HYDROCHLORIDUM [WHO-IP LATIN]', 'J-010244', 'J-521642', 'SR-01000075969-1', 'SR-01000075969-6', 'Levamisol hydrochloride 100 microg/mL in Acetonitrile', 'Q27107205', 'Z1550648764', 'Levamisol hydrochloride, VETRANAL(TM), analytical standard', 'Levamisole Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Imidazo[2, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride, (-)-', 'Imidazo[2, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride, (S)-', '(-)-2,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole monohydrochloride', '(S)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazolehydrochloride', 'Imidazo[2, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride, L-(-)-', 'Levamisole hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride, (6S)-', 'Levamisole Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Levamisole hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Levamisole hydrochloride for system suitability, European Pharmacopoeia (EP) Reference Standard', 'levamisole', 'Levamisole (hydrochloride)', '16595-80-5']	204.072119	2.09139	positive	mcebio	pluskal_mce_1D2_H21_id
UTWXDNZWMQAUKL-UHFFFAOYSA-N	UTWXDNZWMQAUKL	CN1CCN(Cc2ccc(-c3cc(C(=O)Nc4ccccc4CC(=O)O)ccc3)cc2)CC1	CN1CCN(Cc2ccc(-c3cc(C(=O)Nc4ccccc4CC(=O)O)ccc3)cc2)CC1	NF-56-EJ40	"['NF-56-EJ40', '2380230-73-7', 'CHEMBL4790324', '2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid', ""2-(2-(4'-((4-Methylpiperazin-1-yl)methyl)-[1,1'-biphenyl]-3-carboxamido)phenyl)acetic acid"", '2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzoyl]amino]phenyl]acetic acid', 'SCHEMBL26265254', 'GTPL10519', 'EX-A5348', 'BDBM50561194', 'AKOS040733849', ""2-(2-(4'-((4-Methylpiperazin-1-yl)methyl)biphenyl-3-ylcarboxamido)phenyl)acetic acid"", 'MS-27991', 'HY-130246', 'CS-0106010', 'G17142', 'EN300-7463850', ""2-(2-{4'-[(4-methylpiperazin-1-yl)methyl]-[1,1'-biphenyl]-3-amido}phenyl)acetic acid"", 'KAZ', 'NF-56-EJ40', 'NF-56-EJ40', '2380230-73-7']"	443.220892	3.055640000000001	missing	mcebio	pluskal_mce_1D2_H21_id
CHKMESCAQLVOQU-UHFFFAOYSA-N	CHKMESCAQLVOQU	CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21	CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21	3,6-Bis(dimethylamino)-10-nonylacridinium	['3,6-Bis(dimethylamino)-10-nonylacridinium', '78125-98-1', 'nonylacridine orange cation', 'SD9ROX569A', 'Acridinium, 3,6-bis(dimethylamino)-10-nonyl-', 'Acridine Orange 10-nonyl (bromide)', 'UNII-SD9ROX569A', 'N(10)-Nonylacridine orange', '10-N-nonyl acridine orange', '10-N-Nonylacridinium orange', 'NONYLACRIDINE ORANGE ION', 'SCHEMBL12215003', 'DTXSID30999372', '10-N-Nonylacridinium orange chloride', 'Q27289149', '3,6-BIS(DIMETHYLAMINO)-10-NONYLACRIDIN-10-IUM', 'Acridinium, 3,6-bis(dimethylamino)-10-nonyl-, (2S-(2alpha,5alpha,6beta(S*)))-', '81650-07-9', 'NAO', '75168-11-5', 'Acridine Orange 10-Nonyl Bromide', 'Nonylacridine orange', '3,6-Bis(dimethylamino)-10-nonylacridin-10-ium bromide', '10-Nonyl acridine Orange', '10-Nonylacridine orange bromide', '3,6-Bis(dimethylamino)-10-nonylacridinium bromide', 'Acridinium, 3,6-bis(dimethylamino)-10-nonyl-, bromide (1:1)', 'A-1372', '4C467Q911Y', 'Acridinium, 3,6-bis(dimethylamino)-10-nonyl-, bromide', 'UNII-4C467Q911Y', 'SCHEMBL736011', '6-Maleimidocaproic?acid?hydrazide', 'DTXSID70226159', 'HY-D0993', 'AKOS015902360', 'CS-8090', 'AS-81514', 'DB-017779', 'FT-0621868', 'Q27259397', '3-N,3-N,6-N,6-N-tetramethyl-10-nonylacridin-10-ium-3,6-diamine;bromide', '3,6-Bis(dimethylamino)-10-nonylacridinium', 'Acridine Orange 10-Nonyl Bromide', '75168-11-5']	392.306025	4.545040000000005	positive	mcebio	pluskal_mce_1D2_H21_id
BTFMCMVEUCGQDX-UHFFFAOYSA-N	BTFMCMVEUCGQDX	CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1	CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1	PIPERACETAZINE	['PIPERACETAZINE', 'Quide', '3819-00-9', 'Psymod', 'Piperacetazinum', 'Piperacetazina', 'Piperazetazina', 'PC-1421', 'Piperacetazina [INN-Spanish]', 'SC 9794', 'EINECS 223-312-0', 'UNII-KL6248WNW4', 'Piperacetazinum [INN-Latin]', 'NSC-760067', '1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone', 'KL6248WNW4', 'DTXSID7023481', '10-(3-(4-(2-Hydroxyethyl)piperidino)propyl)phenothiazin-2-yl methyl ketone', 'Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperidinyl)propyl)-10H-phenothiazin-2-yl)-', 'DTXCID903481', 'Piperacetazine [USAN:USP:INN]', '2-Acetyl-10-(3-(4-(beta-hydroxyethyl)piperidino)propyl)phenothiazine', 'Ketone, 10-(3-(4-(2-hydroxyethyl)piperidino)propyl)phenothiazin-2-yl methyl', '1-(10-(3-(4-(2-Hydroxyethyl)-1-piperidinyl)propyl)-10H-phenothiazin-2-yl)ethanone', 'NSC 760067', 'NCGC00016642-01', 'CAS-3819-00-9', 'Piperacetazinum (INN-Latin)', 'Piperacetazina (INN-Spanish)', 'PIPERACETAZINE (MART.)', 'PIPERACETAZINE [MART.]', 'Piperacetazine (USAN:USP:INN)', 'Piperazetazina [DCIT]', '10-[3-[4-(2-hydroxyethyl)piperidino]propyl]phenothiazin-2-yl methyl ketone', 'Ethanone, 1-[10-[3-[4-(2-hydroxyethyl)-1-piperidinyl]propyl]-10H-phenothiazin-2-yl]-', '1-(10-{3-[4-(2-hydroxyethyl)-1-piperidinyl]propyl}-10H-phenothiazin-2-yl)ethanone', 'Quide (TN)', 'Prestwick0_001048', 'Prestwick1_001048', 'Prestwick2_001048', 'Prestwick3_001048', 'PIPERACETAZINE [MI]', 'CHEMBL1584', 'Piperacetazine (USAN/INN)', 'PIPERACETAZINE [INN]', 'BSPBio_000976', 'PIPERACETAZINE [USAN]', 'MLS002154124', 'PIPERACETAZINE [VANDF]', 'SCHEMBL148569', 'SPBio_002908', 'PIPERACETAZINE(250MG)', 'BPBio1_001074', 'PIPERACETAZINE [WHO-DD]', 'CHEBI:92293', 'HMS1571A18', 'HMS2098A18', 'HMS2230G17', 'HMS3369H17', 'HMS3715A18', 'Pharmakon1600-01503874', 'PIPERACETAZINE [GREEN BOOK]', 'HY-B1152', 'PIPERACETAZINE [ORANGE BOOK]', 'Tox21_110540', 'NSC760067', 'AKOS030526141', 'Tox21_110540_1', 'CCG-213229', 'CS-4756', 'NCGC00016642-02', 'NCGC00016642-04', 'NCGC00179353-01', 'AS-56571', 'SMR001233431', 'AB00514021', 'NS00030354', 'D02679', 'D85498', 'EN300-221562', 'AB00514021_06', 'SR-01000841199', 'Q3905512', 'SR-01000841199-2', 'Z2065671295', '2-Acetyl-10-(3-(4-(.beta.-hydroxyethyl)piperidino)propyl)phenothiazine', '1-(10-(3-[4-(2-Hydroxyethyl)-1-piperidinyl]propyl)-10H-phenothiazin-2-yl)ethanone #', '1-(10-{3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone', '1-[10-[3-[4-(2-hydroxyethyl)-1-piperidinyl]propyl]-2-phenothiazinyl]ethanone', '1-(10-{3-[4-(2-HYDROXYETHYL)PIPERIDIN-1-YL]PROPYL}-10H-PHENOTHIAZIN-2-YL)ETHAN-1-ONE', 'PIPERACETAZINE', 'Piperacetazine', '3819-00-9']	410.202799	3.9444500000000033	positive	mcebio	pluskal_mce_1D2_H21_id
MGNVWUDMMXZUDI-UHFFFAOYSA-N	MGNVWUDMMXZUDI	O=S(=O)(O)CCCS(=O)(=O)O	O=S(=O)(O)CCCS(=O)(=O)O	Eprodisate	['Eprodisate', '21668-77-9', '1,3-Propanedisulfonic acid', 'propane-1,3-disulfonic acid', 'Propane-1,3-disulfonate', 'Eprodisate [INN]', '1,3-Propanedisulfonic Acid (50-60% in Water)', 'Propane-1,3-disulphonate', '6QFP76V7S7', '?Eprodisate', 'starbld0009312', '1,3-propanesulfonic acid', '1,3-propanedisulphonic acid', 'EPRODISATE [WHO-DD]', 'UNII-6QFP76V7S7', 'SCHEMBL34216', '70% in H2O', 'propane-1, 3-disulfonic acid', 'CHEMBL2111092', 'DTXSID4048301', 'MGNVWUDMMXZUDI-UHFFFAOYSA-', 'MGNVWUDMMXZUDI-UHFFFAOYSA-N', 'WAA66877', 'MFCD00191482', 'AKOS025402717', 'DB06405', 'MS-23104', '1,3-Propanedisulfonic acid, 70% in H2O', 'HY-128849', 'CS-0100921', 'FT-0625314', 'GUANOSINE-5-TRIPHOSPHATETETRASODIUMSALT', 'D92088', 'J-014224', 'Q27265336', 'InChI=1/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)', '1,3 PROPANESULFONATE', '36589-58-9', 'Eprodisate (disodium)', 'Eprodisate disodium', 'Kiacta', 'NC-503', 'Disodium propane-1,3-disulfonate', 'Eprodisate sodium', '1,3-Propanedisulfonic acid disodium salt', '1,3-Propanedisulfonic acid, disodium salt', 'Disodium 1,3-Propanedisulfonate', 'Eprodisate Disodium [USAN]', 'UNII-5X0D9H16IU', 'NC 503', '5X0D9H16IU', 'DISODIUM EPRODISATE', 'Sodium propane-1,3-disulfonate', 'DTXSID9046732', 'disodium;propane-1,3-disulfonate', 'NSC-240395', 'NSC-760403', 'Eprodisate disodium (USAN)', 'NCGC00167583-01', 'Fibrillex', 'SCHEMBL293813', 'Sodium 1,3-propanedisulfonate', 'CHEMBL2107338', 'DTXCID7026732', '1,3-PDS', 'HMS3264O20', 'EPRODISATE DISODIUM [MART.]', 'Tox21_112575', 'EPRODISATE DISODIUM [WHO-DD]', 'MFCD00191483', 's4567', 'AKOS025295230', 'CCG-213630', 'NSC 240395', 'NSC 760403', 'AS-64494', 'DISODIUM PROPANE-1,3-DISULPHONATE', 'CAS-36589-58-9', 'C74883', 'D04039', 'Q27262981', 'Eprodisate', 'Eprodisate (disodium)', '36589-58-9']	203.97623	-0.8478999999999997	negative	mcebio	pluskal_mce_1D2_H21_id
MYQKIWCVEPUPIL-QFIPXVFZSA-N	MYQKIWCVEPUPIL	CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2ccccc12	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccccc12	7-Ethylcamptothecin	"['7-Ethylcamptothecin', '78287-27-1', '7-Ethyl camptothecin', ""(S)-4,11-Diethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'SN 22', 'LPY7FE51IW', '7-Ethyl-20(S)-camptothecin', '(19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', ""(S)-4,11-Diethyl-4-hydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", '(19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4-hydroxy-, (S)-"", 'SN-22', 'MFCD06657922', 'C22H20N2O4', '7-ethyl-camptothecin', 'UNII-LPY7FE51IW', 'SCHEMBL1005149', '7-Ethylcamptothecin, AldrichCPR', 'DTXSID60228960', 'CHEBI:191009', 'MYQKIWCVEPUPIL-QFIPXVFZSA-N', 'AMY24894', 'HY-N2108', 'BDBM50092821', 's5111', 'AKOS015909654', 'AC-1267', 'CCG-268367', 'KS-5291', 'PD088243', '7-ETHYLCAMPTOTHECIN [USP IMPURITY]', 'CS-0018629', 'E0781', 'H11443', 'A865061', 'J-502459', '(19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', '(19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11.0^{4,9.0^{15,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', '(R)-4-Ethyl-4-methyl-1,4a,12,13a-tetrahydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(S)-4,11-Diethyl-4,9-dihydroxy-1,5,5a,12-tetrahydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(S)-4,11-Diethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(S)-4,11-DIETHYL-4-HYDROXY-1H-PYRANO(3,4:6,7)INDOLIZINO(1,2-B)QUIN OLINE-3,14(4H,12H)-DIONE', ""(S)-4,11-Diethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione (7-Ethyl-20(S)-camptothecin)"", ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 4,11-DIETHYL-4-HYDROXY-, (4S)-"", ""4,11-diethyl-4,9-dihydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-3,14-dione"", '4,11-Diethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '4,11-Diethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (SN-38)', '4,11-Diethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', ""(4s)-4,11-diethyl-4-hydroxy-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4h,12h)-dione"", '7-Ethylcamptothecin', '7-Ethylcamptothecin', '78287-27-1']"	376.142307	2.51461	positive	mcebio	pluskal_mce_1D2_H21_id
YBTGTVGEKMZEQX-UHFFFAOYSA-N	YBTGTVGEKMZEQX	COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1	COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1	ZD-4190	['ZD-4190', '413599-62-9', 'N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine', 'ZD4190', 'SCHEMBL173259', 'BDBM4651', 'CHEMBL281872', 'BCP30854', 'HY-U00002', 's6543', 'AKOS040758760', 'CS-6801', 'ZD 4190;ZD4190', 'MS-28405', 'N16890', 'B0084-267740', '4-QUINAZOLINAMINE, N-(4-BROMO-2-FLUOROPHENYL)-6-METHOXY-7-[2-(1H-1,2,3-TRIAZOL-1-YL)ETHOXY]-', 'n-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1h-1,2,3-triazol-1-yl)ethoxy]quinazolin-4-amine', 'ZD-4190', 'ZD-4190', '413599-62-9']	458.050214	1.839639999999999	both	mcebio	pluskal_mce_1D2_H21_id
YYUAYBYLJSNDCX-UHFFFAOYSA-N	YYUAYBYLJSNDCX	Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1	Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1	isoxicam	['isoxicam', '34552-84-6', 'Maxicam', 'Isoxicamum', 'Isoxicamo', 'W 8495', 'EINECS 252-084-5', 'UNII-8XU734C4NG', 'BRN 0577221', 'CHEBI:76163', 'NSC-758436', '4-Hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', '8XU734C4NG', 'DTXSID0045462', 'W-8495', '2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-, 1,1-dioxide', 'NCGC00016829-05', 'CAS-34552-84-6', '4-Hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'DTXCID8025462', 'Pacyl (antiinflammatory)', 'Isoxicamum [INN-Latin]', 'Isoxicamo [INN-Spanish]', '4-hydroxy-3-(5-methyl-3-isoxazolylcarbamoyl)-2-methyl-2H-1,2-benzothiazine 1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide', 'SR-01000003112', 'Isoxicam [USAN:INN:BAN]', 'Prestwick_505', 'Maxicam (TN)', 'Spectrum_001605', 'ISOXICAM [USAN]', 'Isoxicam (USAN/INN)', 'ISOXICAM [INN]', 'ISOXICAM [MI]', 'Prestwick0_000044', 'Prestwick1_000044', 'Prestwick2_000044', 'Prestwick3_000044', 'Spectrum2_000862', 'Spectrum3_001580', 'Spectrum4_000183', 'Spectrum5_001253', 'ISOXICAM [MART.]', 'ISOXICAM [WHO-DD]', 'SCHEMBL25947', 'BSPBio_000167', 'BSPBio_003120', 'Isoxicam, analytical standard', 'KBioGR_000725', 'KBioSS_002085', 'MLS000069554', 'CHEMBL53292', 'DivK1c_000661', 'SPECTRUM1503242', 'SPBio_000903', 'SPBio_002088', 'BPBio1_000185', 'SCHEMBL1477990', 'CHEMBL1898455', 'HMS502B03', 'KBio1_000661', 'KBio2_002085', 'KBio2_004653', 'KBio2_007221', 'KBio3_002620', 'NINDS_000661', 'HMS1568I09', 'HMS1922M07', 'HMS2092P16', 'HMS2095I09', 'HMS2232A13', 'HMS3373J12', 'HMS3712I09', 'Pharmakon1600-01503242', 'HY-B1130', 'Tox21_110634', 'BDBM50248151', 'CCG-40307', 'MFCD00079374', 'NSC758436', 'STK603272', 'AKOS005539580', 'AKOS026749856', 'Tox21_110634_1', 'CS-4726', 'DB08942', 'KS-1364', 'NSC 758436', 'IDI1_000661', 'N-(5-methyl-3-isoxazolyl)-4-hydroxy-2-methyl-2H-1,2-benzthiazine-3-carboxamide 1,1-dioxide', 'SMP1_000071', 'NCGC00016829-01', 'NCGC00016829-02', 'NCGC00016829-03', 'NCGC00016829-04', 'NCGC00016829-06', 'NCGC00016829-09', 'NCGC00023881-03', 'NCGC00023881-04', 'SMR000058828', 'SBI-0051800.P002', 'NS00015434', 'SW220080-1', 'D04639', 'G12284', 'W-9495', 'AB00052335_13', 'AB00052335_14', 'J-019644', 'SR-01000003112-2', 'SR-01000003112-3', 'Q22075801', 'Z2511727314', '4-Hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1?6,2-benzothiazine-3-carboxamide', '4-Hydroxy-2-methyl-N-(5-methylisoxazol-3-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'FT-0725584', 'isoxicam', 'Isoxicam', '34552-84-6']	335.057592	0.8843799999999999	missing	mcebio	pluskal_mce_1D2_H21_id
QJEJLARVLKHYFW-UHFFFAOYSA-N	QJEJLARVLKHYFW	COc1ccc(COc2ccc(CC#N)cc2)cc1	COc1ccc(COc2ccc(CC#N)cc2)cc1	175135-47-4	['175135-47-4', 'O4I1', '2-(4-((4-Methoxybenzyl)oxy)phenyl)acetonitrile', '2-{4-[(4-methoxyphenyl)methoxy]phenyl}acetonitrile', '2-(4-[(4-Methoxybenzyl)oxy]phenyl)acetonitrile', '2-[4-[(4-methoxyphenyl)methoxy]phenyl]acetonitrile', 'Benzeneacetonitrile, 4-[(4-methoxyphenyl)methoxy]-', '4-[(4-Methoxyphenyl)methoxy]benzeneacetonitrile', 'O4I-1', '2-{4-[(4-methoxybenzyl)oxy]phenyl}acetonitrile', 'Maybridge1_001630', 'Oprea1_105353', 'Benzeneacetonitrile,4-[(4-methoxyphenyl)methoxy]-', '2-[4-[(4-Methoxyphenyl)methoxy]phenyl]-acetonitrile', 'SCHEMBL3520397', 'CHEMBL3581764', 'HMS546C02', 'DTXSID90379176', 'QJEJLARVLKHYFW-UHFFFAOYSA-N', 'BCP16033', 'EX-A5623', 'MFCD00067778', 'O4I-1; O4I 1', 's7943', 'AKOS000174523', 'CCG-266991', 'CS-5064', 'AC-32701', 'AS-68367', 'HY-18771', 'EN300-201391', 'N10854', '{4-[(4-Methoxyphenyl)methoxy]phenyl}acetonitrile', 'A881638', 'O4I1;2-[4-[(4-Methoxybenzyl)oxy]phenyl]acetonitrile', 'Z291786494', '2-(4-(4-methoxybenzyloxy)phenyl)acetonitrile', '2-[4-(4-Methoxybenzyloxy)phenyl]acetonitrile', 'FT-0610904', 'J3.583.559H', '175135-47-4', 'O4I1', '175135-47-4']	253.110279	2.3060400000000003	missing	mcebio	pluskal_mce_1D2_H21_id
PWLXJBSAUKKGCM-UHFFFAOYSA-N	PWLXJBSAUKKGCM	S=C(S)OC1CC2CC1C1CCCC21	S=C(S)OC1CC2CC1C1CCCC21	Tricyclo-decan-9-yl-xanthogenate (racemate)	['Tricyclo-decan-9-yl-xanthogenate (racemate)', 'CHEMBL1161894', '83373-60-8', '8-Tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid', 'D609', 'CBiol_001959', 'O-Tricyclo[5.2.1.02,6]dec-9-yl dithiocarbonate Potassium salt', '[?]yloxymethanedithioic acid', 'Lopac0_001242', 'KBioGR_000323', 'KBioSS_000323', 'SCHEMBL1535769', 'BCBcMAP01_000222', 'CHEBI:94441', 'KBio2_000323', 'KBio2_002891', 'KBio2_005459', 'KBio3_000645', 'KBio3_000646', 'Bio1_000245', 'Bio1_000734', 'Bio1_001223', 'Bio2_000322', 'Bio2_000802', 'LSM-5150', 'BDBM50282209', 'IDI1_002077', 'LS-13988', 'PD062984', 'FT-0641899', 'Q27166303', 'Carbonodithioic acid, O-(octahydro-4,7-methano-1H-inden-5-yl) ester, potassium salt (racemate)', 'CHEMBL404954', 'BDBM50373123', 'CCG-205316', 'NCGC00162375-01', 'NCGC00162375-02', 'NCGC00162375-04', '8-Tricyclo[5.2.1.02,6]decanyloxymethanedithioate', 'Tricyclo-decan-9-yl-xanthogenate (racemate)', 'D609', '83373-60-8']	228.064257	3.042400000000001	missing	mcebio	pluskal_mce_1D2_H22_id
ZSDCIRYNTCVTMF-GIGWZHCTSA-N	ZSDCIRYNTCVTMF	CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2	CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2	157341-41-8	['157341-41-8', 'DMP 777', 'DMP-777', 'DMP777', 'L-694458', 'CHEMBL310871', 'L 694458', '3Q0469283P', '1-Azetidinecarboxamide, N-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[(4-methyl-1-piperazinyl)carbonyl]phenoxy]-4-oxo-, (2S)-', '1-Azetidinecarboxamide, N-((1R)-1-(1,3-benzodioxol-5-yl)butyl)-3,3-diethyl-2-(4-((4-methyl-1-piperazinyl)carbonyl)phenoxy)-4-oxo-, (2S)-', 'UNII-3Q0469283P', 'L-694,458', '(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide', 'SCHEMBL6538142', 'DTXSID00166251', 'BCP02269', 'BDBM50066999', 'AKOS016005343', 'CS-0355', 'NCGC00378760-01', 'HY-75957', 'MS-30232', 'NS00127327', 'F83763', 'L 694,458', 'Q27257882', '(2S)-N-[(1R)-1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide', '(S)-3,3-Diethyl-2-[4-(4-methyl-piperazine-1-carbonyl)-phenoxy]-4-oxo-azetidine-1-carboxylic acid ((R)-1-benzo[1,3]dioxol-5-yl-butyl)-amide', '(S)-N-((R)-1-(benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(1-methylpiperazine-4-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide', '1-Azetidinecarboxamide, N-(1-(1,3-benzodioxol-5-yl)butyl)-3,3-diethyl-2-(4-((4-methyl-1-piperazinyl)carbonyl)phenoxy)-4-oxo-, (S-(R*,S*))-', '2-(4-(((4-methyl)piperazin-1-yl)carbonyl)phenoxy)-3,3-diethyl-N-(1-(3,4-methylenedioxyphenyl)butyl)-4-oxo-1-azetidinecarboxamide', 'N-(1-(1,3-benzodioxol-5-yl)butyl)-3,3-diethyl-2-(4-((4-methyl-1-piperazinyl)carbonyl)phenoxy)-4-oxo-1-azetidinecarboxamide', '(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide', '157341-41-8', 'DMP 777', '157341-41-8']	564.294785	2.910750000000001	both	mcebio	pluskal_mce_1D2_H22_id
AXMBOMODZLJDKX-PKNBQFBNSA-N	AXMBOMODZLJDKX	CCCCCCCC(=O)C=Cc1cc(OC)c(O)cc1	CCCCCCCC(=O)/C=C/c1cc(OC)c(O)cc1	878006-06-5	"['878006-06-5', '(E)-[6]-Dehydroparadol', '(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-3-one', '1-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (1E)-', '53172-10-4', 'Dehydroparadol', '(1E)-1-(4-HYDROXY-3-METHOXYPHENYL)DEC-1-EN-3-ONE', 'SCHEMBL2840282', '1-Decen-3-one,1-(4-hydroxy-3-methoxyphenyl)-,(1E)-', 'CHEMBL4093796', 'AXMBOMODZLJDKX-PKNBQFBNSA-N', 'CS-M1954', 'MFCD18803626', 'AKOS032944911', 'HY-77293', 'MS-23931', 'F85592', '1-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-', ""(e)-1-(4'-hydroxy-3'-methoxyphenyl)dec-1-en-3-one"", ""(e)-1-(4'-hydroxy-3'-methoxyphenyl)-dec-1-en-3-one"", '(6)-Dehydroparadol', '(E)-1-(4-Hydroxy-3-methoxyphenyl)-1-decene-3-one', '878006-06-5', '(E)-[6]-Dehydroparadol', '878006-06-5']"	276.172545	3.3640700000000026	positive	mcebio	pluskal_mce_1D2_H22_id
PHEDXBVPIONUQT-RGYGYFBISA-N	PHEDXBVPIONUQT	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	Phorbol 12-myristate 13-acetate	['Phorbol 12-myristate 13-acetate', '16561-29-8', 'phorbol-12-myristate-13-acetate', '12-O-Tetradecanoylphorbol-13-acetate', '12-O-Tetradecanoylphorbol 13-acetate', 'Tetradecanoylphorbol acetate', 'Phorbol ester', 'Factor A1', '12-Tetradecanoylphorbol 13-acetate', 'Phorbol myristate acetate', 'phorbol 13-acetate 12-myristate', 'TPA', 'PMA', 'PMA (tumor promoter)', 'Phorbol 12-tetradecanoate 13-acetate', 'TPA (phorbol derivative)', 'CCRIS 716', 'Pma (phorbol ester)', 'Tpa (phorbol ester)', 'Phorbol 12-myristate 13-acetate diester', 'Phorbol monoacetate monomyristate', 'HSDB 3542', '13-O-Acetylphorbol 12-myristate', '12-O-Tetradecanoyl phorbol acetate', 'MFCD00036736', 'beta-Phorbol 12-myristate 13-acetate', 'NSC 262244', '12-Tetradecanoylphorbol 13-monoacetate', '4beta-Phorbol 12-myristate 13-acetate', 'Phorbol 12-myristate 13-acetate (PMA)', 'CHEMBL279115', 'NI40JAQ945', 'CHEBI:37537', 'NSC-262244', '(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate', 'Phorbol acetate, myristate', '12-o-Tetradekanoylphorbol-13-acetat', 'C36H56O8', 'Phorbol-myristate acetate', 'Pentahydroxy-tigliadienone-monoacetate(c)monomyristate(b)', 'yristate', 'UNII-NI40JAQ945', '13-Tetradecanoylphorbol acetate', 'NSC626496', 'Cocarcinogen A1', 'Cocarcinogen C3', '-yl ester', 'Phorbol-12-myristate 13-acetate', 'tetradecanoyl-beta-phorbol acetate', '12-Tetradecanoylphorbol-13-acetate', '5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-acetate 9-myristate', '12-o-tetradecanoyl-phorbol-13-acetate', '4beta-Phorbol-12-myristate-13-acetate', 'BRN 2407201', 'SpecPlus_000801', 'Spectrum2_001911', 'Spectrum4_000889', 'Spectrum5_001855', 'MolMap_000041', 'UPCMLD-DP069', '12-O-Tetradekanoylphorbol-13-acetat [German]', 'BIDD:PXR0145', 'CBiol_002014', 'BSPBio_001024', 'KBioGR_000364', 'KBioGR_001298', 'KBioSS_000364', 'SPECTRUM330004', 'Tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-', 'DivK1c_006897', 'SCHEMBL115567', 'phorbol12-myristate13-acetate', 'SPBio_001902', '1H-Cyclopropa[3,4]benz[1,2-e]azulene, tetradecanoic acid deriv.', 'GTPL2341', '[acetoxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] tetradecanoate', 'DTXSID5023798', 'UPCMLD-DP069:001', 'UPCMLD-DP069:002', 'BCBcMAP01_000182', 'KBio1_001841', 'KBio2_000364', 'KBio2_002932', 'KBio2_005500', 'KBio3_000707', 'KBio3_000708', 'Bio1_000300', 'Bio1_000789', 'Bio1_001278', 'Bio2_000352', 'Bio2_000832', 'HMS1362D05', 'HMS1792D05', 'HMS1990D05', 'HMS3403D05', 'Phorbol 13 Acetate 12 Myristate', 'EX-A6920', '-one 9a-acetate, (+)- (8CI)', 'BDBM50099066', 'CCG-39863', 'HB0502', 'NSC262244', 'NSC262644', 's7791', 'AKOS024418767', 'CS-6053', 'FS-4842', 'LMPR0104330002', 'NSC-262644', 'NSC-626496', 'IDI1_002107', 'NCGC00161633-01', 'NCGC00161633-04', 'NCGC00161633-05', '4-.beta.-Phorbol 12-myristate 13-OAc', 'AC-33957', 'HY-18739', 'Myristic acid, 9-ester with 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9aalpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one 9a-acetate, (+)-', 'Tetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester', 'Tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9, 9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aa,1bb,4ab,7aa,7ba, 8a,9b,9aa))-', '12-o-tetradecanoylphorbol-13-acetate (tpa)', 'NS00025422', 'P1585', 'PHORBOL-12-TETRADECANOYL-13-ACETATE', 'C05151', '4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha)]-', 'Q416716', 'W-201494', '12-O-TETRADECANOYLPHORBOL-13-ACETATE [HSDB]', 'BRD-K68552125-001-03-8', 'BRD-K68552125-001-04-6', 'PHORBOL 12-MYRISTATE 13-ACETATE DIESTER [MI]', 'Phorbol-12-myristate-13-acetate - CAS 16561-29-8', 'Phorbol 12-myristate 13-acetate, synthetic, >=98.0% (TLC)', 'PMA, for use in molecular biology applications, >=99% (TLC)', 'Phorbol 12-myristate 13-acetate, >=99% (TLC), film or powder', '12-O-tetradecanoyl phorbol-13-acetate;Cocarcinogen A1; Cocarcinogen C3', '(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a ,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl tetradecanoate', '(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl tetradecanoate', '[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate', '11016-13-0', '4beta,9alpha,12beta,13alpha,20-Pentahydroxytiglia-1,6-dien-3-one 12-tetradecanoate 13-acetate', '5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-acetate 9-m', 'Myristic acid, 9-ester with 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-beta,7b-alpha,9-beta,9a-alpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one, 9a-acetate', 'Myristic acid, 9-ester with 1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-decahydro-4abeta,7balpha,9beta,9aalpha-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5', 'tetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9', 'Tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, [1aR-(1aalpha,1bbeta,', '(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl tetradecanoate', 'Phorbol myristate acetate; PMA', 'Phorbol 12-myristate 13-acetate', 'Phorbol 12-myristate 13-acetate', '16561-29-8']	616.397519	5.752900000000006	both	mcebio	pluskal_mce_1D2_H22_id
PYMYPHUHKUWMLA-WISUUJSJSA-N	PYMYPHUHKUWMLA	O=CC(O)C(O)C(O)CO	O=C[C@@H](O)[C@H](O)[C@@H](O)CO	L-xylose	['L-xylose', '609-06-3', 'L-(-)-XYLOSE', '(2S,3R,4S)-2,3,4,5-tetrahydroxypentanal', 'L(+)-Xylose', 'aldehydo-L-xylose', 'L-xylo-pentose', 'Xylose, L-', 'L-Xyl', 'MFCD00151096', 'A4JW0V2MYA', 'L(-)-Xylose', 'NSC-26213', 'EINECS 210-174-1', 'NSC 26213', 'UNII-A4JW0V2MYA', 'SCHEMBL59766', 'GTPL4720', 'CHEBI:17979', 'DTXSID50883340', '25990-60-7', 'GEO-02456', 's5830', 'AKOS024437975', 'AM83960', 'CS-W009191', 'AC-30677', 'HY-78139', 'X0021', 'H10761', 'A833906', 'Q27082478', '52E637A7-1509-4D9B-BF82-19C9C5A6B38B', 'L-xylose', 'L-Xylose', '609-06-3']	150.052823	-2.7397000000000005	missing	mcebio	pluskal_mce_1D2_H22_id
SCVJRXQHFJXZFZ-KVQBGUIXSA-N	SCVJRXQHFJXZFZ	Nc1nc(S)c2ncn(C3CC(O)C(CO)O3)c2n1	Nc1nc(S)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	789-61-7	"['789-61-7', ""6-Thio-2'-Deoxyguanosine"", ""2'-Deoxythioguanosine"", '6-Thio-dG', 'Thioguanine deoxyriboside', 'TGdR', ""2'-deoxy-6-thioguanosine"", ""beta-2'-Deoxythioguanosine"", ""2'-Desoxy-6-thioguanosine"", '6-Mercaptoguaninedeoxyriboside', 'KR0RFB46DF', 'beta-Thioguanidine deoxyriboside', 'BETA-THIOGUANINE DEOXYRIBOSIDE', 'NSC-71261', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione', ""beta-2'-Deoxy-6-thioguanosine monohydrate"", ""Guanosine, 2'-deoxy-6-thio-"", 'B-TGdR', ""2'Deoxy-6-thioguanosine"", 'thio', ""beta-2'-Deoxythiol guanosine"", 'CCRIS 195', 'NSC71261', 'Thioguanine deoxyriboside (VAN)', 'Thiodeoxyguanosine', 'HSDB 7074', 'beta-TGdR', '2-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purine-6-thione', 'NCI-C01581', ""Thioguanine 9betaD-2'-deoxyriboside"", '6-thio-dG;-TGdR', 'BRN 1224220', '6-thio-dG;|A-TGdR', 'UNII-KR0RFB46DF', ""2'-Deoxy-6-thio Guanosine"", 'SCHEMBL531274', 'beta-Thioguanosine deoxyriboside', 'SCHEMBL9634767', 'CHEMBL3250476', 'DTXSID4021345', 'MFCD00672275', 's7757', 'CCG-267279', 'AC-32335', 'HY-18762', 'MS-24022', 'CS-0014289', '6-Thio-2 inverted exclamation marka-Deoxyguanosine', '2-AMINO-9-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-6-MERCAPTOPURINE', '2-Amino-9-(2-deoxy-.beta.-D-erythropentofuranosyl)-9H-purine-6(1H)-thione', '9H-Purine-6(1H)-thione, 2-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)-', '2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purine-6(9H)-thione', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purine-6-thione', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purine-6-thione', '30241-92-0', '6-thio-dG; β-TGdR', '789-61-7', ""6-Thio-2'-Deoxyguanosine"", '789-61-7']"	283.07391	-1.5791400000000002	both	mcebio	pluskal_mce_1D2_H22_id
OKVJCVWFVRATSG-UHFFFAOYSA-N	OKVJCVWFVRATSG	OCc1cc(O)ccc1	OCc1cc(O)ccc1	3-hydroxybenzyl alcohol	['3-hydroxybenzyl alcohol', '620-24-6', '3-(Hydroxymethyl)phenol', 'Benzenemethanol, 3-hydroxy-', '3-Hydroxybenzenemethanol', 'm-Hydroxybenzyl alcohol', 'Benzyl alcohol, m-hydroxy-', 'KSD 2405', '3-Hydroxybenzylalcohol', 'MFCD00004643', '3-Hydroxymethyl-phenol', '3-(hydroxymethyl)-phenol', 'H652F6XF7Y', 'CHEBI:17069', 'NSC-60735', 'EINECS 210-633-6', 'NSC 60735', 'AI3-31880', '3-hydroxymethylphenol', '3-hydroxymethyl phenol', '3-(Hydroxymethy)phenol', '3-hydroxy benzyl alcohol', '3-hydroxy-phenyl-methanol', '3-(hydroxy)benzyl alcohol', '3-(Hydroxymethyl)phenol #', '3-[(Hydroxy)methyl]phenol', 'UNII-H652F6XF7Y', 'SCHEMBL96097', '3-Hydroxybenzyl alcohol, 99%', 'CHEMBL3337531', 'DTXSID20211035', 'HYDROXYBENZYL ALCOHOL, M-', 'NSC60735', 's6363', 'AKOS000249424', 'AC-10893', 'AS-12681', 'HY-78446', 'SY006445', 'DB-054044', 'CS-0008490', 'H0918', 'NS00014669', 'EN300-55888', 'C03351', 'A833547', 'W-105054', 'Q27102196', 'F0001-1652', 'Z335245000', 'InChI=1/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H', '[3,4,6-triacetoxy-5-(dimethylcarbamoylamino)tetrahydropyran-2-yl]methyl acetate;3-Hydroxybenzyl Alcohol', '3HY', '3-Hydroxybenzyl alcohol, 97%', 'FT-0615835', '3-hydroxybenzyl alcohol', 'KSD 2405', '620-24-6']	124.052429	0.36738	missing	mcebio	pluskal_mce_1D2_H22_id
MDKCFLQDBWCQCV-UHFFFAOYSA-N	MDKCFLQDBWCQCV	S=C=NCc1ccccc1	S=C=NCc1ccccc1	benzyl isothiocyanate	['benzyl isothiocyanate', '622-78-6', 'Benzylisothiocyanate', '(Isothiocyanatomethyl)benzene', 'Benzylsenfoel', 'Tromacaps', 'Tromalyt', 'Urogran', 'Isothiocyanic acid, benzyl ester', 'Benzene, (isothiocyanatomethyl)-', 'Benzyl-isothiocyanate', 'isothiocyanatomethylbenzene', 'Isothiocyanic Acid Benzyl Ester', 'alpha-isothiocyanatotoluene', 'phenylmethyl isothiocyanate', 'Isothiocyanotaomethylbenzene', 'PMITC cpd', 'BITC', 'Toluene, alpha-isothiocyanato-', 'Benzylsenfoel [German]', 'AB 2 (VAN)', 'CCRIS 3145', 'NSC 118976', 'Isothiocyanatomethyl)benzene', 'isothiocyanatomethyl-benzene', 'EINECS 210-753-9', 'UNII-871J6YOR8Q', 'MFCD00004819', 'BRN 0386135', '1-(isothiocyanatomethyl)benzene', '871J6YOR8Q', 'AB 2', 'DTXSID0020155', 'CHEBI:17484', 'AI3-02736', 'NSC118976', 'NSC-118976', '(isothiocyanatomethyl)-benzene', 'CHEMBL55285', 'DTXCID60155', 'FEMA NO. 4428', 'Toluene, .alpha.-isothiocyanato-', '4-12-00-02276 (Beilstein Handbook Reference)', 'Benzylsenfoel (german)', 'BENZYL ISOTHIOCYANATE (MART.)', 'BENZYL ISOTHIOCYANATE [MART.]', 'SR-05000002381', 'Tromocaps', 'benzene isothiocyanate', 'Benzyl isothio cyanate', 'Spectrum_001820', 'SpecPlus_000684', 'Tromalyt active substance', 'Spectrum2_000852', 'Spectrum3_000793', 'Spectrum4_001059', 'Spectrum5_001837', 'WLN: SCN1R', 'NCIMech_000859', 'alpha-Isothiocyanato-Toluene', 'isothiocyanato-methyl-benzene', 'Benzyl isothiocyanate, 98%', 'SCHEMBL44145', 'BSPBio_002526', 'KBioGR_001358', 'KBioSS_002323', 'DivK1c_006780', 'SPECTRUM1503006', 'SPBio_000863', '(Isothiocyanatomethyl)benzene #', 'BITC, 17', 'Toluene, alpha -isothiocyanato-', 'KBio1_001724', 'KBio2_002321', 'KBio2_004889', 'KBio2_007457', 'KBio3_001746', 'Benzyl isothiocyanate, 98%, FG', 'HMS1921P18', 'Pharmakon1600-01503006', '(Isothiocyanatomethyl)benzene, 9CI', 'BENZYL ISOTHIOCYANATE [FHFI]', 'Tox21_201191', 'BBL013129', 'BDBM50240520', 'BENZYLISOTHIOCYANATE [WHO-DD]', 'CCG-35868', 'NSC758206', 's4783', 'STK399787', 'AKOS000212138', 'NSC-758206', 'PB43176', 'SDCCGMLS-0066697.P001', 'QTL1_000013', 'NCGC00094982-01', 'NCGC00094982-02', 'NCGC00094982-03', 'NCGC00094982-04', 'NCGC00258743-01', 'Benzyl isothiocyanate, analytical standard', 'BP-12924', 'CAS-622-78-6', 'HY-77813', 'NCI60_000455', 'PS-10308', 'SY010809', 'SBI-0052749.P002', 'DB-022613', 'CS-0006958', 'I0224', 'NS00011736', 'EN300-17059', 'C03098', 'F16583', 'AB00053249_03', 'A833692', 'J-650076', 'SR-05000002381-1', 'SR-05000002381-2', 'Q18341725', 'Z56869309', 'F0001-1663', 'Benzyl Isothiocyanate-[d7]', 'FT-0622167', 'benzyl isothiocyanate', 'Benzyl isothiocyanate', '622-78-6']	149.02992	2.23469	missing	mcebio	pluskal_mce_1D2_H22_id
LJOSBOOJFIRCSO-AWEZNQCLSA-N	LJOSBOOJFIRCSO	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)O)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1	202592-23-2	['202592-23-2', 'JQ-1 carboxylic acid', 'JQ-1 (carboxylic acid)', '(+)-JQ1 carboxylic acid', 'JQ1 Carboxylic Acid', '6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, (6S)-', '(S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetic acid', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid', '(+)-JQ1-COOH', 'MFCD28167916', '[(9S)-7-(4-CHLOROPHENYL)-4,5,13-TRIMETHYL-3-THIA-1,8,11,12-TETRAAZATRICYCLO[8.3.0.0(2),?]TRIDECA-2(6),4,7,10,12-PENTAEN-9-YL]ACETIC ACID', '(+)-JQ-1 carboxylic acid', 'SCHEMBL881274', 'CHEMBL4787328', 'LJOSBOOJFIRCSO-AWEZNQCLSA-N', 'BCP20870', 'CS-M2721', 'EX-A1891', 'AC8920', 's6993', 'AKOS030526703', 'HY-78695', 'EN300-7445162', 'J-690259', '(S)-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f]-[1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid', '(S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)aceticacid', '(S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f]-[1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid', '(S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid', '(S,Z)-2-(4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetic acid', '[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid', '2-((6S,Z)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetic acid', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,2,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-yl]acetic acid', '(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid', '(+)-JQ-1 carboxylic acid;6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, (6S)-', '6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid,4-(4-chlorophenyl)-2,3,9-triMethyl-,(6S)-', '202592-23-2', 'JQ-1 (carboxylic acid)', '202592-23-2']	400.076074	3.7559900000000015	both	mcebio	pluskal_mce_1D2_H22_id
ZQTNQVWKHCQYLQ-UHFFFAOYSA-N	ZQTNQVWKHCQYLQ	CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1	CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1	Dronedarone	['Dronedarone', '141626-36-0', 'Multaq', 'SR 33589', 'Dronedarone [INN]', 'SR 33589B', 'UNII-JQZ1L091Y2', 'SR33589', 'N-(2-Butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide', 'Dronedarone (INN)', 'JQZ1L091Y2', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide', 'DTXSID3048653', 'CHEBI:50659', 'HSDB 7928', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide', 'SR-33589', 'CHEMBL184412', 'DTXCID6028579', 'Methanesulfonamide, N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-', 'Methanesulfonamide, N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]-', 'N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide', 'NCGC00188863-01', 'DRONEDARONE (MART.)', 'DRONEDARONE [MART.]', 'N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)methanesulfonamide', 'N-(2-BUTYL-3-(4-(3-(DIBUTYLAMINO)PROPROXY)BENZOYL)BENZOFURAN-5-YL)METHANESULFONAMIDE', 'N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide', 'CAS-141626-36-0', 'DRONEDARONE BASE', 'Dronedarone [INN:BAN]', 'dronedaronum', 'Dronedarona', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-1-benzofuran-5-yl)methanesulfonamide', 'N,N-Dibutyl-3-', 'DRONEDARONE [MI]', 'DRONEDARONE [VANDF]', 'DRONEDARONE [WHO-DD]', 'SCHEMBL110363', 'DRONEDARONE [EMA EPAR]', 'GTPL7465', 'ZQTNQVWKHCQYLQ-UHFFFAOYSA-N', 'HMS3749G19', 'BCP21326', 'EX-A7762', 'HY-A0016', 'Tox21_113008', 'BDBM50151864', 's5787', 'AKOS005145680', 'Tox21_113008_1', 'AC-5012', 'CS-0384', 'DB04855', 'NCGC00188863-02', 'NCGC00188863-10', 'AS-80328', 'FT-0651916', 'NS00024592', 'D02537', 'EN300-304885', 'AB01566893_01', 'A807786', 'L001445', 'Q408637', 'J-520428', 'Multaq; SR-33589; SR33589; SR 33589; SR-33589B', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl) methanesulfonamide', 'N-[2-butyl-3-(p-{3-(dibutylamino)propoxy} benzoyl)-5-benzofuranyl]methanesulfonamide', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]benzofuran-5-yl]methanesulfonamide;Dronedarone', 'MFCD00910331', 'STL451011', 'n-[2-butyl-3-({4-[3-(dibutylamino)propoxy]phenyl}carbonyl)-1-benzofuran-5-yl]methanesulfonamide', '141625-93-6', 'Dronedarone (Hydrochloride)', 'Dronedarone hydrochloride', 'Dronedarone HCl', 'N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)methanesulfonamide hydrochloride', 'Dronedarone, HCl', 'Dronedarone hydrochloride [USAN]', 'SR33598B', 'SR33589 hydrochloride', 'Dronedarone HCl (Multaq)', 'FA36DV299Q', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride', 'SR-33598B', '141625-93-6 (HCl); 141626-36-0 (free base).', 'N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-benzofuran-5-yl)methanesulfonamide hydrochloride', 'N-(2-Butyl-3-(4-(3-(dibutylamino)proproxy)benzoyl)benzofuran-5-yl) methanesulfonamide-, monohydrochloride', 'N-[2-Butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]methanesulfonamide Hydrochloride', 'SMR003500707', 'UNII-FA36DV299Q', 'Methanesulfonamide, N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-, monohydrochloride', 'Methanesulfonamide, N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]-, monohydrochloride', 'MFCD00914940', 'Multaq (TN)', 'N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide monohydrochloride', 'Dronedarone Hydrocholoride', '4CH-007232', 'C31H45ClN2O5S', 'MLS004774028', 'MLS006011986', 'SCHEMBL223035', 'CHEMBL1201729', 'Dronedarone hydrochloride (USP)', 'Dronedarone hydrochloride- Bio-X', 'DTXSID30161779', 'BCP22474', 's2114', 'DRONEDARONE HYDROCHLORIDE [MI]', 'AKOS005145691', 'AC-5011', 'CCG-270168', 'CS-0712', 'KS-1260', 'DRONEDARONE HYDROCHLORIDE [MART.]', 'BD164395', 'DRONEDARONE HYDROCHLORIDE [USP-RS]', 'DRONEDARONE HYDROCHLORIDE [WHO-DD]', 'HY-75839', 'N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide hydrochloride', 'Dronedarone hydrochloride, >=98% (HPLC)', 'D4689', 'FT-0667799', 'SW219413-1', 'D03914', 'DRONEDARONE HYDROCHLORIDE [EP MONOGRAPH]', 'DRONEDARONE HYDROCHLORIDE [ORANGE BOOK]', 'EN300-122355', 'DRONEDARONE HYDROCHLORIDE [USP MONOGRAPH]', 'A807785', 'J-007525', 'J-520429', 'Q27277877', 'Z1541759373', 'Dronedarone Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Dronedarone hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]benzofuran-5-yl]methanesulfonamide HCL', '2-n-butyl 3-[4-(3-di-n-butylamino-propoxy)benzoyl] 5-methylsulfonamido benzofuran hydrochloride', 'Methanesulfonamide, N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]-, hydrochloride (1:1)', 'Dronedarone', 'Dronedarone (Hydrochloride)', '141625-93-6']	556.297094	5.613430000000006	both	mcebio	pluskal_mce_1D2_H23_id
ZFQMTVNLDNXRNQ-UHFFFAOYSA-O	ZFQMTVNLDNXRNQ	CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1	CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1	Denatonium	['Denatonium', '47324-98-1', 'UNII-4IK22DF4OU', '4IK22DF4OU', 'benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium', 'N-Benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium', 'SPBio_002882', 'Prestwick1_000961', 'Prestwick2_000961', 'Prestwick3_000961', 'DENATONIUM [VANDF]', 'DENATONIUM [WHO-DD]', 'BSPBio_000961', 'SCHEMBL155674', 'BPBio1_001059', 'CHEMBL1738972', 'DTXSID9043770', 'SCHEMBL22662475', 'CHEBI:95255', 'GTPL12433', 'ZFQMTVNLDNXRNQ-UHFFFAOYSA-', 'NCGC00017043-03', 'SBI-0206878.P001', 'AB00444483', 'NS00006955', 'AB00444483_07', 'SR-01000944429', 'SR-01000944429-1', 'BRD-K34122555-057-06-5', 'Q27167097', 'BENZYLDIETHYL((2,6-XYLYLCARBAMOYL)METHYL)AMMONIUM', '[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-diethyl-(phenylmethyl)azanium benzoat', 'BENZENEMETHANAMINIUM, N-(2-((2,6-DIMETHYLPHENYL)AMINO)-2-OXOETHYL)-N,N-DIETHYL', 'InChI=1/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1', 'WK3', '3734-33-6', 'Denatonium (benzoate)', 'DENATONIUM BENZOATE', 'Bitrex', 'Lidocaine benzyl benzoate', 'THS-839', 'Aversion', 'Denatonium benzoate anhydrous', 'Benzoato de denatonio', 'Benzoate de denatonium', 'Lignocaine benzyl benzoate', 'WIN 16568', 'MFCD00031578', 'M5BA6GAF1O', 'NSC-157658', 'ECX-95BY', 'Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate', '3734-33-6 (benzoate)', 'DTXSID8034376', 'NSC 157658', 'WIN-16568', 'Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate', 'Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium benzoate', 'NCGC00017043-02', 'Anispray', 'CAS-3734-33-6', 'Gori', 'benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate', 'DTXCID6014376', 'Caswell No. 083BB', 'Denatonii benzoas', 'N-benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethan-1-aminium benzoate', 'Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate (1:1)', 'Denatonii benzoas [INN-Latin]', 'LIDOCAINE BENZYL BENZOATE HYDRATE', 'EINECS 223-095-2', 'UNII-M5BA6GAF1O', 'Benzoate de denatonium [INN-French]', 'Benzoato de denatonio [INN-Spanish]', 'Denatonium benzoate [USAN:INN:BAN]', 'EPA Pesticide Chemical Code 009106', 'N-Benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethanaminium benzoate', 'Benzoato di denatonio', 'Denatonium Benzoate,99%', 'SCHEMBL49511', 'MLS002154073', 'Denatonium benzoate, >=98%', 'Benzyldiethyl(2,6-xylylcarbamoylmethyl)ammonium benzoate', 'CHEMBL1371493', 'DENATONIUM BENZOATE [MI]', 'Denatonium Benzoate 25% in EG', 'DENATONIUM BENZOATE [INN]', '((2,6-Xylylcarbamoyl)methyl)diethyl benzyl ammonium benzoate', 'DENATONIUM BENZOATE [INCI]', 'HMS1571A03', 'HMS2093L12', 'HMS2098A03', 'HMS2233O05', 'HMS3373C04', 'HMS3715A03', 'Pharmakon1600-01505987', 'Ammonium, benzyldiethyl((2,6-xylylcarbamoyl)methyl)-, benzoate', 'HY-B1146', 'Tox21_110754', 'Tox21_301587', 'DENATONIUM BENZOATE [WHO-DD]', 'NSC157658', 'NSC759299', 'AKOS015888129', 'benzyl-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium benzoate', 'N,N-Diethyl-N-[(2,6-dimethylphenylcarbamoyl)methyl]benzylammonium benzoate', 'Tox21_110754_1', 'CCG-213592', 'CS-4750', 'NSC-759299', 'Denatonium benzoate, analytical standard', 'N-(2-((2,6-Dimethylphenyl)amino)-2-oxoethyl)-N,N-diethylbenzeneme- thanaminium benzoate', 'NCGC00017043-01', 'NCGC00091886-04', 'NCGC00164432-01', 'NCGC00255373-01', 'AC-14888', 'AS-15511', 'SMR001233385', 'SY075333', 'DB-049095', 'Ammonium,6-xylylcarbamoyl)methyl]-, benzoate', 'D2124', 'FT-0622841', 'F16467', 'A823606', 'Q414815', 'W-106547', 'Denatonium benzoate, certified reference material, TraceCERT(R)', 'Benzyldiethyl[(2,6-dimethylphenylcarbamoyl)methyl]ammonium Benzoate', 'benzyl-[(2,6-dimethylphenyl)carbamoylmethyl]-diethyl-azanium benzoate', 'Benzyl-[(2,6-dimethylphenylcarbamoyl)-methyl]diethylammonium benzoate', 'Benzyl-[(2,6-dimethylphenylcarbamoyl)methyl]-diethylammonium benzoate', 'Denatonium benzoate, United States Pharmacopeia (USP) Reference Standard', 'Benzenemethanaminium,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate', 'Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate', 'N-benzyl-2-(2,6-dimethylphenylamino)-N,N-diethyl-2-oxoethanaminium benzoate', 'N-(2-((2,6-DIMETHYLPHENYL)AMINO)-2-OXOETHYL)-N,N-DIETHYLBENZENEMETHANAMINIUM BENZOATE', 'Denatonium', 'Denatonium (benzoate)', '3734-33-6']	325.22744	3.754000000000002	positive	mcebio	pluskal_mce_1D2_H23_id
MOOFYEJFXBSZGE-LQGKIZFRSA-N	MOOFYEJFXBSZGE	NC(=NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1	N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1	Robenidine	"['Robenidine', 'Khimkoktside', 'Chimcoccide', 'Khimcoccid', 'Khimkoktsid', '25875-51-8', 'Robenidinum', 'Robenidina', 'Robenidinum [INN-Latin]', 'Robenidina [INN-Spanish]', 'EINECS 247-308-3', '1,3-Bis((p-chlorobenzylidene)amino)guanidine', 'UNII-4888ME6C4E', 'BRN 2222647', '4888ME6C4E', 'Carbonimidic dihydrazide, bis((4-chlorophenyl)methylene)-', '1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine', 'GUANIDINE, 1,3-BIS((p-CHLOROBENZYLIDENE)AMINO)-', 'Robenidine [INN:BAN]', 'Robenidine-d8', 'DTXCID7026813', 'DTXSID9046813', 'Robenidine (INN)', 'NCGC00181026-01', 'ROBENIDINE [INN]', 'Bis[(4-chlorophenyl)methylene]carbonimidic Dihydrazide Hydrochloride', 'Robenidinum (INN-Latin)', 'Robenidina (INN-Spanish)', 'Carbonimidic dihydrazide, bis[(4-chlorophenyl)methylene]-', 'Cytostat', 'Chimcoccid;Khimcoccid', 'CAS-25875-51-8', 'Chemcoccide', 'Chimcoccid', '1173149-51-3', 'ROBENIDINE [MI]', 'MLS004774077', 'CHEMBL97137', 'SCHEMBL571509', 'SCHEMBL23858311', 'SCHEMBL25463421', 'CHEBI:228790', ""(2E)-2-(4-Chlorobenzylidene)-N'-[(E)-(4-chlorophenyl)methylidene]hydrazinecarboximidohydrazide"", 'Tox21_112676', 'AKOS040744665', 'Tox21_112676_1', 'NCGC00181026-02', 'SMR003500746', '1,3-Bis(4-chlorobenzylideneamino)guanidine', 'HY-116724', '1,3-Bis[p-chlorobenzylidene]amino]guanidine', 'CS-0066386', 'D08486', 'A818058', 'SR-01000872601', 'SR-01000872601-1', '1,3-bis[(E)-(4-chlorophenyl)methyleneamino]guanidine', ""N',2-Bis(4-chlorobenzylidene)hydrazine-1-carboximidhydrazide"", 'Bis[(4-chlorophenyl)methylene]carbonimidic dihydrazide monohydrochloride', ""2-(4-Chlorobenzylidene)-N'-[(4-chlorophenyl)methylidene]hydrazinecarboximidohydrazide #"", '25875-50-7', 'Robenidine hydrochloride', 'Robenidine', 'Robenidine hydrochloride', '25875-50-7']"	333.054801	3.156280000000001	both	mcebio	pluskal_mce_1D2_H23_id
UPNUIXSCZBYVBB-JVFUWBCBSA-N	UPNUIXSCZBYVBB	CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cc(O)ccc1	C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1	Alvimopan	['Alvimopan', '156053-89-3', 'Alvimopan anhydrous', 'Adl 8-2698', 'Entereg', 'anhydrous alvimopan', 'Alvimopan [INN]', '2-((S)-2-benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanamido)acetic acid', 'LY 246736', 'LY246736', '145590-44-9', '2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid', 'Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-', 'Q153V49P3Z', 'LY-246736', 'LY-246736 dihydrate', '((S)-2-benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanoyl)glycine', '2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid', 'N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine', 'UNII-Q153V49P3Z', 'trans-3,4-dimethyl-4-(3-hydroxyphenyl) piperidine', 'Glycine, N-((2S)-2-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-', 'ALVIMOPAN [MI]', 'ALVIMOPAN [MART.]', 'ALVIMOPAN [WHO-DD]', 'SCHEMBL49578', 'CHEMBL270190', 'GTPL7471', 'Alvimopan, >=98% (HPLC)', 'HSDB 7704', 'DTXSID60166035', 'CHEBI:135686', 'HMS3886B09', 'ANHYDROUS ALVIMOPAN [MART.]', 'BDBM50088381', 'MFCD09838268', 's5935', 'AKOS015896476', 'CS-0536', 'DB06274', 'NCGC00378640-01', 'NCGC00378640-02', 'NCGC00378640-03', 'AS-35088', 'HY-13243', 'NS00069226', 'ADL 8-2698;LY 246736', 'EN300-7393122', 'SR-01000945029', 'Q4738021', 'SR-01000945029-1', '(((2S)-2-(((3R,4R)-4-(3-HYDROXYPHENYL)-3,4-DIMETHYLPIPERIDIN-1-YL)METHYL)-3-PHENYLPROPANOYL)AMINO)ACETIC ACID', '((2(S)-((4(R)-(3-HYDROXYPHENYL)-3(R),4-DIMETHYL-1-PIPERIDINYL)METHYL)-1-OXO-3-PHENYLPROPYL)AMINO)ACETIC ACID', '2-((S)-2-benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanamido)aceticacid', '2-[[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoyl]amino]acetic acid', 'GLYCINE, N-(2-((4-(3-HYDROXYPHENYL)-3,4-DIMETHYL-1-PIPERIDINYL)METHYL)-1-OXO-3-PHENYLPROPYL)-, (3R-((S*),3.ALPHA.,4.ALPHA.))-', 'N-((2S)-2-(((3R,4R)-4-(3-HYDROXYPHENYL)-3,4-DIMETHYL-1-PIPERIDINYL)METHYL)-1-OXO-3-PHENYLPROPYL)GLYCINE', 'NG0', '[[(S)-2-Benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propionyl]amino]acetic acid', '170098-38-1', 'Alvimopan (dihydrate)', 'Alvimopan dihydrate', 'Alvimopan hydrate', 'LY 246736 dihydrate', 'Alvimopan [USAN]', '677C126AET', 'Alvimopan (USAN)', 'ADL-8-2698', '2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperi dyl]propanoyl]amino]acetic acid dihydrate', '2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid;dihydrate', '2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid,dihydrate', '(((2S)-2-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)methyl)-3-phenylpropanoyl)amino)acetic acid dihydrate', 'Alvimopan [USAN:INN:BAN]', 'UNII-677C126AET', 'Alvimopandihydrate', '156053-89-3 (anhydrous)', '[[(2s)-2-[[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoyl]amino]acetic acid dihydrate', 'Entereg (TN)', 'ADL 8-2698 dihydrate;LY 246736 dihydrate', 'ALVIMOPAN [HSDB]', 'ALVIMOPAN [VANDF]', 'ALVIMOPAN 2-HYDRATE', 'SCHEMBL1477341', 'ALVIMOPAN [ORANGE BOOK]', 'ALVIMOPAN DIHYDRATE [MI]', 'DTXSID40168794', 'HMS3886I18', 'ALVIMOPAN DIHYDRATE [MART.]', 'BCP10120', 'sb-767905', 'HY-76657A', 's5701', 'AKOS015899533', 'AC-8813', 'AM84590', 'CCG-269339', 'CS-1540', 'AS-75035', 'BA164152', 'Glycine, N-((2S)-2-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-, dihydrate', 'Glycine, N-(2-((4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-, dihydrate, (3R-(1(S*),3alpha,4alpha))-', 'Glycine, N-(2-((4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-,dihydrate, (3R-(1(S*),3-alpha,4-alpha))-', 'D02878', 'D70720', 'A882054', '(2S, 3R, 4R)[[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl ]methyl]-1-oxo-3-phenylpropyl]-amino]acetic acid dihydrate', '2-((S)-2-Benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanamido)acetic acid dihydrate', '2-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanamido]acetic acid dihydrate', '2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid dihydrate', 'GLYCINE, N-(2-((4-(3-HYDROXYPHENYL)-3,4-DIMETHYL-1-PIPERIDINYL)METHYL)-1-OXO-3-PHENYLPROPYL)-, DIHYDRATE, (3R-(1(S*),3.ALPHA.,4.ALPHA.))-', 'ADL 8-2698 dihydrate; LY 246736 dihydrate', 'Alvimopan', 'Alvimopan (dihydrate)', '170098-38-1']	424.236208	2.47957	both	mcebio	pluskal_mce_1D2_H23_id
JTARFZSNUAGHRB-UHFFFAOYSA-N	JTARFZSNUAGHRB	Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1	Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1	288150-92-5	"['288150-92-5', 'SB-408124', 'SB408124', ""N-(6,8-DIFLUORO-2-METHYL-4-QUINOLINYL)-N'-[4-(DIMETHYLAMINO)PHENYL]UREA"", 'SB 408124', '1-(6,8-difluoro-2-methylquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea', '1-(6,8-difluoro-2-methylquinolin-4-yl)-3-(4-(dimethylamino)phenyl)urea', 'CHEMBL1334465', '288150-92-5 (free base)', ""Urea, N-(6,8-difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]-"", 'MFCD06411575', '1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea', 'C19H18F2N4O', 'NCGC00025330-01', '1-(6,8-difluoro-2-methylquinolin-4-yl)-3-(4-dimethylaminophenyl)urea', 'MLS006011236', 'GTPL1704', 'SCHEMBL1586538', 'CHEBI:92941', 'DTXSID20402022', 'EX-A329', 'BCPP000072', 'C3YT74C744', 'HMS3268O20', 'HMS3412P06', 'HMS3655A03', 'HMS3676P06', 'HMS3748K15', 'HMS3884O19', 'BCP02343', 'BDBM50423648', 's1545', '3-(6,8-difluoro-2-methylquinolin-4-yl)-1-[4-(dimethylamino)phenyl]urea', 'AKOS024456881', 'CCG-268112', 'CS-0350', 'SB19534', 'NCGC00025330-02', 'AC-31977', 'AS-73125', 'HY-70068', 'SMR004702996', 'SW219651-1', 'SB-408124, >=98% (HPLC), solid', 'A876610', 'SR-01000597520', 'J-017278', 'Q7388912', 'SR-01000597520-1', 'BRD-K53913732-001-01-8', '1-(6,8-difluoro-2-methyl-4-quinolyl)-3-(4-dimethylaminophenyl)urea', '1-(6,8-difluoro-2-methyl-quinolin-4-yl)-3-(4-dimethylamino-phenyl)-urea', 'N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N-(4-(dimethylamino)phenyl)urea', 'Urea, N-(6,8-difluoro-2-methyl-4-quinolinyl)-N-(4-(dimethylamino)phenyl)-', 'NVN', 'FT-0709881', '1431697-90-3', 'SB-408124 (Hydrochloride)', 'SB-408124 Hydrochloride', '1-(6,8-difluoro-2-methylquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride', 'SB-408124 HCl', 'CS-1073', 'HY-76612', 'MS-26581', 'F84881', 'A908286', 'SB 408124 Hydrochloride;SB408124 Hydrochloride', ""N-(6,8-Difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]urea hydrochloride"", '288150-92-5', 'SB-408124 (Hydrochloride)', '1431697-90-3']"	356.144868	2.906460000000001	both	mcebio	pluskal_mce_1D2_H23_id
BGLLICFSSKPUMR-UHFFFAOYSA-N	BGLLICFSSKPUMR	CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1	CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1	Dabigatran ethyl ester	['Dabigatran ethyl ester', '429658-95-7', 'Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate', 'Dabigatran (ethyl ester)', 'BIBR-951CL', 'BIBR-951', 'BIBR0951', 'KJ4EH9410G', 'CHEMBL1231568', 'beta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester', 'ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate', '3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER', 'Beta-alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester', 'Ethyl 3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoate', 'Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate', 'Ethyl N-((2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-beta-alaninate', 'Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate', 'ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate', 'UNII-KJ4EH9410G', 'BIBR 951', 'C27H29N7O3', 'SCHEMBL3027080', 'AMY4166', 'DTXSID40332231', 'BGLLICFSSKPUMR-UHFFFAOYSA-N', 'BCP12049', 'BDBM50403047', 'STL450914', 'AKOS015999747', 'NCGC00378882-01', 'AC-27058', 'HY-17378', 'DB-070379', 'Dabigatran etexilate related compound B [USP]', 'I11699', 'Dabigatran-ethyl ester (metabolite M2, BIBR0951)', 'Q27282281', '1-methyl-2-[N-[4-amidinophenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide', '1-methyl-2-[N-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide', '1-methyl-2-[N-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylicacid-N-(2-pyridyl)-N-(2-ethoxy carbonylethyl)amide', '1-methyl-2-[N-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylicacid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide', 'Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate', 'ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoat', 'ethyl 3-{[(2-[{(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate', 'ethyl 3-{[(2-{[(4-{carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate', 'Ethyl3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate', 'MFCD16294325', 'FT-0765582', '3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate hydrochloride', 'N-(2-Pyridyl)-N-(3-oxo-3-ethoxypropyl)-1-methyl-2-(4-(amino(imino)methyl)anilinomethyl)-1H-benzoimidazole-5-carboxamide', 'N-2-4-(Aminoiminomethyl)phenylaminomethyl-1-methyl-1H-benzimidazol-5-ylcarbonyl-N-2-pyridinyl-beta-alanine ethyl ester', '211914-50-0', 'Dabigatran (ethyl ester hydrochloride)', 'Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate hydrochloride', 'Dabigatran Ethyl Ester Hydrochloride', 'DBB8W334AN', 'N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride', 'Dabigatran ethyl ester HCl', 'UNII-DBB8W334AN', 'b-Alanine,N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester', 'ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride', 'beta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester, hydrochloride (1:1)', 'beta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester, monohydrochloride', 'beta-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, hydrochloride (1:1)', 'beta-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, monohydrochloride', 'SCHEMBL724895', 'DTXSID00593523', 'BCP12570', 'CS-M2754', 'AKOS016007808', 'GS-0902', 'AC-22315', 'Dabigatran Ethyl Ester Hydrochloride Salt', 'ethyl 3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate hydrochloride', 'HY-77521', 'DB-066445', 'FT-0696294', 'F85595', '1-methyl-2-[-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide Hydrochloride', '1-methyl-2-[N-(4-amidinophenyl) aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide hydrochloride', '1-methyl-2-[n-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide-hydrochloride', '1-Methyl-2-[N-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylicacid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide-hydrochloride', '1-methyl-2-[N-(4-amidinophenyl)aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide hydrochloride', '1-methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide hydrochloride', 'ethyl 3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo [d]imidazole-5-carboxamido)propanoate hydrochloride', 'ethyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate hydrochloride', 'Ethyl N-{2-[(4-carbamimidoylanilino)methyl]-1-methyl-1H-benzimidazole-5-carbonyl}-N-pyridin-2-yl-beta-alaninate--hydrogen chloride (1/1)', 'Dabigatran ethyl ester', 'Dabigatran (ethyl ester hydrochloride)', '211914-50-0']	499.233188	2.1107000000000005	both	mcebio	pluskal_mce_1D2_H23_id
BSYNRYMUTXBXSQ-UHFFFAOYSA-N	BSYNRYMUTXBXSQ	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)O	aspirin	"['aspirin', 'ACETYLSALICYLIC ACID', '50-78-2', '2-Acetoxybenzoic acid', '2-(Acetyloxy)benzoic acid', 'Acetosal', 'O-Acetylsalicylic acid', 'o-Acetoxybenzoic acid', 'Acenterine', 'Acetophen', 'Acylpyrin', 'Easprin', 'Ecotrin', 'Acetylsalicylate', 'Salicylic acid acetate', 'Acetosalin', 'Aspirdrops', 'Polopiryna', 'Salcetogen', 'Aceticyl', 'Acetonyl', 'Acetylin', 'Acidum acetylsalicylicum', 'Benaspir', 'Colfarit', 'Empirin', 'Endydol', 'Measurin', 'Rhodine', 'Saletin', 'o-Carboxyphenyl acetate', 'Enterosarein', 'Enterosarine', 'Acetisal', 'Acetylsal', 'Aspirine', 'Bialpirinia', 'Entericin', 'Enterophen', 'Micristin', 'Pharmacin', 'Premaspin', 'Salacetin', 'Solpyron', 'Temperal', 'Acesal', 'Acisal', 'Asagran', 'Asteric', 'Duramax', 'Ecolen', 'Extren', 'Globoid', 'Helicon', 'Idragin', 'Rhonal', 'Aspro', 'Novid', 'Rheumintabletten', 'Yasta', 'Solprin acid', 'Benzoic acid, 2-(acetyloxy)-', 'Acimetten', 'Bialpirina', 'Claradin', 'Clariprin', 'Delgesic', 'Entrophen', 'Globentyl', 'Neuronika', 'Acetilum acidulatum', 'Cemirit', 'Decaten', 'Levius', 'Pirseal', 'Solfrin', 'Acetilsalicilico', 'Adiro', 'Aspec', 'Acetosalic acid', '2-acetyloxybenzoic acid', 'Dolean pH 8', 'Triple-sal', 'Spira-Dine', 'ZORprin', 'Contrheuma retard', 'Bi-prin', 'XAXA', 'Acido acetilsalicilico', 'Acide acetylsalicylique', 'Persistin', 'Bayer', '2-Carboxyphenyl acetate', 'A.S.A. empirin', 'ASA', '8-hour Bayer', 'Endosprin', 'Kapsazal', 'Asatard', 'Durlaza', 'Bayer Plus', 'Acetylsalicylsaure', 'Rheumin tabletten', 'Solprin', 'Tasprin', 'Nu-seals aspirin', 'Salicylic acid, acetate', 'Acido O-acetil-benzoico', 'Kyselina acetylsalicylova', '2-Acetoxybenzenecarboxylic acid', 'Acetylsalicylsaeure', 'Azetylsalizylsaeure', 'SP 189', 'St. Joseph Aspirin for Adults', 'A.S.A.', 'St. Joseph', 'Kyselina 2-acetoxybenzoova', 'AC 5230', 'Acetylsalicyclic acid', 'Acetylsalicylicum acidum', 'Aspropharm', 'Cardioaspirin', 'Acetard', 'CHEBI:15365', 'acetyl salicylate', 'S-211', 'ECM', 'NSC-27223', 'acide 2-(acetyloxy)benzoique', 'Bayer Extra Strength Aspirin for Migraine Pain', 'Aspirin (Standard)', 'NSC-406186', 'R16CO5Y76E', 'DTXSID5020108', '2-(acetyloxy)benzoate', 'o-(Acetyloxy)benzoic acid', 'benzoic acid, 2-acetoxy-', 'BAY1019036', 'DTXCID50108', 'Acetylsalicylic acid (who-ip)', 'AXOTAL COMPONENT ASPIRIN', 'AZDONE COMPONENT ASPIRIN', 'CODOXY COMPONENT ASPIRIN', 'AGGRENOX COMPONENT ASPIRIN', 'Aspirin form II', 'DUOCOVER COMPONENT ASPIRIN', 'EXCEDRIN COMPONENT ASPIRIN', 'FIORINAL COMPONENT ASPIRIN', 'NORGESIC COMPONENT ASPIRIN', 'PERCODAN COMPONENT ASPIRIN', 'Q-GESIC COMPONENT ASPIRIN', 'ROXIPRIN COMPONENT ASPIRIN', 'VICOPRIN COMPONENT ASPIRIN', 'YOSPRALA COMPONENT ASPIRIN', 'DUOPLAVIN COMPONENT ASPIRIN', 'EQUAGESIC COMPONENT ASPIRIN', 'INVAGESIC COMPONENT ASPIRIN', 'LANORINAL COMPONENT ASPIRIN', 'MICRAININ COMPONENT ASPIRIN', 'ROBAXISAL COMPONENT ASPIRIN', 'component of Midol', 'ASPIRIN COMPONENT OF AXOTAL', 'ASPIRIN COMPONENT OF AZDONE', 'ASPIRIN COMPONENT OF CODOXY', 'NSC27223', 'ORPHENGESIC COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF AGGRENOX', 'ASPIRIN COMPONENT OF DUOCOVER', 'ASPIRIN COMPONENT OF EXCEDRIN', 'ASPIRIN COMPONENT OF FIORINAL', 'ASPIRIN COMPONENT OF NORGESIC', 'ASPIRIN COMPONENT OF PERCODAN', 'ASPIRIN COMPONENT OF Q-GESIC', 'ASPIRIN COMPONENT OF ROXIPRIN', 'ASPIRIN COMPONENT OF VICOPRIN', 'ASPIRIN COMPONENT OF YOSPRALA', 'SYNALGOS-DC COMPONENT ASPIRIN', 'component of Synirin', 'ASPIRIN COMPONENT OF DUOPLAVIN', 'ASPIRIN COMPONENT OF EQUAGESIC', 'ASPIRIN COMPONENT OF INVAGESIC', 'ASPIRIN COMPONENT OF LANORINAL', 'ASPIRIN COMPONENT OF MICRAININ', 'ASPIRIN COMPONENT OF ROBAXISAL', 'MFCD00002430', 'NSC406186', 'component of Zactirin', 'MEPRO-ASPIRIN COMPONENT ASPIRIN', 'PERCODAN-DEMI COMPONENT ASPIRIN', 'PRAVIGARD PAC COMPONENT ASPIRIN', 'SOMA COMPOUND COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF ORPHENGESIC', 'component of Coricidin', 'component of Persistin', 'component of Robaxisal', 'o-Acetoxybenzoate', 'ASPIRIN COMPONENT OF SYNALGOS-DC', 'DARVON COMPOUND COMPONENT ASPIRIN', 'INVAGESIC FORTE COMPONENT ASPIRIN', 'TALWIN COMPOUND COMPONENT ASPIRIN', 'NCGC00015067-04', 'Acetysal', 'ACIDUM ACETYLSALICYLICUM (WHO-IP)', 'ASPIRIN COMPONENT OF MEPRO-ASPIRIN', 'ASPIRIN COMPONENT OF PERCODAN-DEMI', 'ASPIRIN COMPONENT OF PRAVIGARD PAC', 'ASPIRIN COMPONENT OF SOMA COMPOUND', 'Istopirin', 'Magnecyl', 'Medisyl', 'Polopirin', 'ORPHENGESIC FORTE COMPONENT ASPIRIN', 'Ronal', 'ASPIRIN COMPONENT OF DARVON COMPOUND', 'ASPIRIN COMPONENT OF INVAGESIC FORTE', 'ASPIRIN COMPONENT OF TALWIN COMPOUND', 'ASPIRIN (MART.)', 'ASPIRIN [MART.]', 'Bayer Buffered', 'ASPIRIN COMPONENT OF ORPHENGESIC FORTE', 'Aspro Clear', 'component of Ascodeen-30', 'ASPIRIN (USP-RS)', 'ASPIRIN [USP-RS]', 'WLN: QVR BOV1', 'aspirin (acetylsalicylic acid)', 'AcetylsalicylicAcid', 'Aspirina 03', 'Acetylsalycilic acid', 'acetyl salicylic acid', 'ASPIRIN (USP MONOGRAPH)', 'ASPIRIN [USP MONOGRAPH]', 'component of Darvon with A.S.A', 'Bayer Aspirin 8 Hour', 'Asaphen', 'Aspalon', 'Asprin', ""Bayer Children's Aspirin"", 'Nu-seals', 'component of St. Joseph Cold Tablets', 'Aspir-Mox', 'Durlaza ER', 'Acetylsalicylsaure [German]', 'CAS-50-78-2', 'Acetoxybenzoic acid', 'Acetysalicylic acid', 'AIN', 'SMR000059138', 'Ascoden-30', 'CCRIS 3243', 'HSDB 652', 'Acide acetylsalicylique [French]', 'Acido acetilsalicilico [Italian]', 'Kyselina acetylsalicylova [Czech]', 'Acido O-acetil-benzoico [Italian]', 'SR-01000075668', 'Kyselina 2-acetoxybenzoova [Czech]', 'EINECS 200-064-1', 'NSC 27223', 'Aspirin [USP:BAN:JAN]', 'Bayer Enteric 325 mg Regular Strength', 'BRN 0779271', 'vetality', 'Bay E4465', 'UNII-R16CO5Y76E', 'Bayer Enteric 81 mg Adult Low Strength', 'Cardioaspirina', 'Acetyonyl', 'Angettes', 'Asacard', 'Ascolong', 'Aspirina', 'AspirinChewable', 'Bayer Enteric 500 mg Arthritis Strength', 'Cardiprin', 'Claragine', 'Colsprin', 'Encaprin', 'Fasprin', 'Medpurine', 'Miniasal', 'Salospir', 'Acesan', 'careone aspirin', 'Toldex', 'Aramark Aspirin', 'Aspirin Powder', 'Aspirin Regimen', 'AspirinEC', 'Canine Aspirin', 'Coated Aspirin', 'Enteric Aspirin', 'Equate Aspirin', 'Leader Aspirin', 'Rapidol Aspirin', 'Rexall Aspirin', 'Sunmark Aspirin', 'Topcare Aspirin', 'AI3-02956', 'Aspirin Bolus', 'Aspirin Nsaid', 'Bayer Aspirin', 'Rugby Aspirin', 'Aspi-cor', 'Buffered Aspirin', 'Chewable Aspirin', 'Equaline Aspirin', 'Geritrex Aspirin', 'McKesson Aspirin', 'AspirinNSAID', 'Azetylsalizylsaure', 'Aspirin EC', 'aspirinpain relief', 'Childrens Aspirin', 'Unishield Aspirin', 'ASA Empirin', '1oxr', '2-Acetoxybenzoate', 'Aspirin 5 Grain', 'Care One Aspirin', 'Bufferin Arthritis', 'ULINE Aspirin', 'CAREALL Aspirin', 'MooreBrand Aspirin', 'Aspica (Aspirin)', 'Aspirin 81mg', 'Dg Health Aspirin', 'Medi-first Aspirin', 'Basic Care Aspirin', 'caring mill aspirin', 'Dr Pausins Aspirin', 'Good Sense Aspirin', 'rugby adult aspirin', 'Aspirin 325mg', 'Aspirin 81', 'Aspirin 81 mg', 'Aspirin,(S)', 'Up and Up Aspirin', 'Aspalon (JAN)', 'Durlaza (TN)', 'Easprin (TN)', 'Health Mart Aspirin', 'MBR Aspirin Powder', 'Pain Relief Aspirin', 'Solves-aspirinCherry', 'Aspirin 325 mg', 'Aspirin Pain reliver', 'Tri-buffered Aspirin', 'acetyl-salicylic acid', 'Aspirin 325', 'Aspirin 50 CT', 'AspirinEnteric Coated', 'ASPRISOL', 'Crane Safety Aspirin', 'equate aspirinchewable', 'Health Sense Ecpirin', 'Henry Schein Aspirin', 'sunmark adult aspirin', 'Travel Savvy Aspirin', 'VAZALORE', 'ASPIRINLow Strength', 'acetyl salicyclic acid', 'Adult Aspirin Regimen', 'Aspirin Bolus-240', 'AspirinDelayed Release', 'Bayer Aspirin Regimen', 'Bayer Genuine Aspirin', 'Direct Safety Aspirin', 'Moore Medical Aspirin', 'o-(Acetyloxy)benzoate', 'Rapid Comfort Aspirin', 'Safety Coated Aspirin', 'signature care aspirin', 'Aspirinregular strength', 'ASSURED ASPIRIN', 'Percodan (Salt/Mix)', 'Adult Chewable Aspirin', 'Biovanta Double Action', 'Enteric Coated Aspirin', 'Extra Strength Aspirin', 'ADVANCED ASPIRIN', 'Ascriptin (Salt/Mix)', 'Micrainin (Salt/Mix)', 'VALUMEDS ASPIRIN', '2-acetoxy benzoic acid', 'Aspirin tablet 325mg', 'Chewable Aspirin 81mg', 'Dye-Free Aspirin 81', 'Family Wellness Aspirin', 'Physicians Care Aspirin', 'RHODINE NC RP', 'Signature Care Aspririn', 'Spectrum_001245', '2-Acetylsalicyclic acid', 'First Aid Only Aspirin', 'Acide acetyl salicylique', 'ASPIRIN [VANDF]', 'Medique at Home Aspirin', 'ASPIRIN [HSDB]', 'Aspirin Regular Strength', 'Ecotrin Regular Strength', 'Medi-First Plus Aspirin', 'Medique Products Aspirin', 'Regular Strength Aspirin', 'Salicylic acid, acetyl-', 'ASPIRIN [JAN]', 'Bayer PlusExtra Strength', 'Circle K Aspirin 325', 'Pharbest Aspirin 325mg', 'ASPIRIN [MI]', 'CHEMBL25', 'health mart adult aspirin', 'Spectrum2_001899', 'Spectrum3_001295', 'Spectrum4_000099', 'Spectrum5_000740', 'Aspirin (JP17/USP)', 'Lopac-A-5376', 'Salycylacetylsalicylic acid', 'ASPIRIN480', 'BAYER 500 mg', 'Chronic Pain/Fever Relief', 'CARDIASPIRIN PROTECT', 'NobleAid PAIN RELIEVER', 'Berkley and Jensen Aspirin', 'Epitope ID:114151', 'Percodan Demi (Salt/Mix)', 'Soma Compound (Salt/Mix)', 'EC 200-064-1', 'Acetylsalicylic acid, 99%', 'ASPIRINEXTRA STRENGTH', 'cid_2244', 'Pravigard PAC (Salt/Mix)', 'SCHEMBL1353', 'Up and Up Chewable Aspirin', 'ASPIRIN BOLUS-480', 'AspirinEnteric Safety Coated', 'AspirinEnteric Safety-Coated', 'Regular Strength Aspirin EC', '2-(Acetyloxy)-benzoic acid', 'Bay-e-4465', 'Plus PharmaNSAID 325 mg', '365 Everyday Value Aspirin', 'Alka-Seltzer Original Flavor', 'Aspirin 81mg Enteric coated', 'AspirinLow Strength, Enteric', 'Critical Care Aspirin To Go', 'Lopac0_000038', 'ASPIRIN 325 MG EC', 'KBioGR_000398', 'KBioGR_002271', 'KBioSS_001725', 'KBioSS_002272', '4-10-00-00138 (Beilstein Handbook Reference)', 'MLS001055329', 'MLS001066332', 'MLS001336045', 'MLS001336046', 'ASPIRIN [ORANGE BOOK]', 'BAYER Aspirin Extra Strength', 'BIDD:GT0118', 'DivK1c_000555', 'Lil Drug Store Aspirin 325', 'SPECTRUM1500130', 'Aspirin 81 mg Enteric Coated', 'Bayer Aspirin Regimen Chewable', 'Bayer Chewable-Aspirin Regimen', 'Good Neighbor Pharmacy Aspirin', 'Rapidol Aspirin Display 2x25', 'SPBio_001838', 'Acetylsalicylic acid, >=99%', 'Buffered AspirinFor Small Dogs', 'GTPL4139', 'O-Acetylsalicylic acid; Aspirin', 'MBR Aspirin Bolus 240 Grains', 'BDBM22360', 'HMS501L17', 'KBio1_000555', 'KBio2_001725', 'KBio2_002271', 'KBio2_004293', 'KBio2_004839', 'KBio2_006861', 'KBio2_007407', 'KBio3_002149', 'KBio3_002751', 'Empirin with Codeine (Salt/Mix)', 'Pharbest Regular Strength Aspirin', 'Value PharmaAspirin Pain Reliever', 'Acetylsalicylic acid, >=99.0%', 'cMAP_000006', 'component of Zactirin (Salt/Mix)', 'First Aid Direct Chewable Aspirin', 'NINDS_000555', 'ASPIRIN Analgesic and Antipyretic', 'HMS1920E13', 'HMS2090G03', 'HMS2091K13', 'HMS2233L18', 'HMS3260G17', 'HMS3372N15', 'HMS3656N14', 'HMS3715P19', 'HMS3866L03', 'HMS3885G03', 'Pharmakon1600-01500130', 'ACETYLSALICYLIC ACID [INCI]', 'Bayer Aspirin Regimenenteric coated', 'BCP21790', 'STR01551', 'ACETYLSALICYLIC ACID; ASPIRIN', 'BAYER AspirinExtra Strength Caplets', 'Tox21_110076', 'Tox21_202117', 'Tox21_300146', 'Tox21_500038', 'Buffered aspirin, effervescent tablet', 'CCG-39490', 'HY-14654R', 'NSC755899', 's3017', 'ACETYLSALICYLIC ACID [WHO-DD]', 'Bufferin Regular Strength Pain Relief', 'enteric coated aspirinRegular Strength', 'AKOS000118884', 'Aspirin Enteric Coated Tablets 81 mg', 'component of Ascodeen-30 (Salt/Mix)', 'Tox21_110076_1', 'ACETYLSALICYLIC ACID [EMA EPAR]', 'ACETYLSALICYLICUM ACIDUM [HPUS]', 'Aspirin 81 mg Delayed Release Tablets', 'CS-2001', 'DB00945', 'LP00038', 'NSC-755899', 'PL-2200', 'SDCCGSBI-0050027.P005', 'Value PharmaPain RelieverExtra Strength', 'AspirinEnteric Coated, Regular Strength', 'BAY-1019036', 'IDI1_000555', 'Regular Strength Enteric Coated Aspirin', 'ACETYLSALICYLIC ACID [GREEN BOOK]', 'Acetylsalicylic acid, analytical standard', 'Aspirin Delayed Release Tablets, 81 mg', 'Buffered AspirinFor Medium to Large Dogs', 'Coraspirin 81 mg Enteric Coasted Tablet', 'NCGC00015067-01', 'NCGC00015067-02', 'NCGC00015067-03', 'NCGC00015067-05', 'NCGC00015067-06', 'NCGC00015067-07', 'NCGC00015067-08', 'NCGC00015067-09', 'NCGC00015067-10', 'NCGC00015067-11', 'NCGC00015067-12', 'NCGC00015067-13', 'NCGC00015067-14', 'NCGC00015067-24', 'NCGC00015067-26', 'NCGC00090977-01', 'NCGC00090977-02', 'NCGC00090977-03', 'NCGC00090977-04', 'NCGC00090977-05', 'NCGC00090977-06', 'NCGC00090977-07', 'NCGC00254034-01', 'NCGC00259666-01', 'NCGC00260723-01', 'Aspirin, meets USP testing specifications', 'HY-14654', 'NCI60_002222', 'ACETYLSALICYLIC ACID [EP MONOGRAPH]', 'Aspirin 81mg Enteric coatedDelayed Release', 'Cardioaspirin 81 mg Enteric Coated Tablet', 'SBI-0050027.P004', 'UNM-0000306102', 'component of Darvon with A.S.A (Salt/Mix)', 'CS-0694916', 'EU-0100038', 'NS00000658', 'SW199665-2', 'CARISOPRODOL COMPOUND COMPONENT ASPIRIN', 'EN300-19606', 'A 5376', 'Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile', 'C01405', 'D00109', 'E80792', 'Q18216', 'Safety Coated Aspirin 325 mg Regular Strength', 'AB00051918-08', 'AB00051918_09', 'AB00051918_10', 'ASPIRIN COMPONENT OF CARISOPRODOL COMPOUND', 'Arthritis Pain Formula Maximum Strength (Salt/Mix)', 'Health Mart Regular Strength Enteric Coated Aspirin', 'Natural Aspirin plus Tart Cherry Dietary Supplement', 'SR-01000075668-1', 'SR-01000075668-4', 'SR-01000075668-6', 'Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%', 'Aspirin 81mg Enteric coatedLow Strength Aspirin Regimen', 'Aspirin, British Pharmacopoeia (BP) Reference Standard', 'CLOPIDOGREL/ACETYLSALICYLIC ACID COMPONENT ASPIRIN', 'F2191-0068', 'Natural Aspirin plus Immune Supporting Dietary Supplement', 'Natural Aspirin plus Lemon and Honey Dietary Supplement', 'Z104474430', 'ACETYLSALICYLIC ACID (also part of CARBSALATE CALCIUM)', 'ASPIRIN COMPONENT OF CLOPIDOGREL/ACETYLSALICYLIC ACID', 'Aspirin, United States Pharmacopeia (USP) Reference Standard', 'D41527A7-A9EB-472D-A7FC-312821130549', 'Acetylsalicylic acid, European Pharmacopoeia (EP) Reference Standard', 'Acetylsalicylic acid, BioReagent, plant cell culture tested, >=99.0%', 'Acetylsalicylic acid for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12', '11126-35-5', 'Aspirin (Acetyl Salicylic Acid), Pharmaceutical Secondary Standard; Certified Reference Material', 'Aspirin USP-26', 'Aspirin USP (3080)', 'Aspirin USP (2080B)', 'Acetylsalicylic acid-[13C]', '(non-d)Acetylsalicylic Acid-d3', 'Acetylsalicylic acid-carboxy-14c', 'STL137674', 'DS-017139', 'FT-0655181', 'FT-0661360', '23413-80-1', 'Aspirin Aluminum', 'Aluminum aspirin', 'Hypyrin', 'Aspirin aluminium', 'Aspirin, aluminum', 'Acetylsalicylate aluminum', 'Aluminum bis(acetylsalicylate)', 'Aluminium bis(O-acetyl salicylate)', 'aluminum;2-acetyloxybenzoate;hydroxide', 'E33TS05V6B', 'Aspirin aluminum [JAN]', 'Aspirin aluminum [JAN:NF]', 'UNII-E33TS05V6B', 'EINECS 245-645-0', 'Hydroxyaluminium bis(O-acetylsalicylate)', 'Hydroxybis(salicylic acid acetato)aluminum', 'ASPIRIN, ALUMINIUM', 'Aspirin aluminum (JP17)', 'aluminium bis(acetylsalicylate)', 'ALUMINUM, HYDROXYBIS(SALICYLIC ACID ACETATO)-', 'Bis(2-(acetyloxy)benzoato-O(sup 1))hydroxyaluminum', 'ACETYLSALICYLATE ALUMINIUM', 'Aluminum, bis(2-(acetyloxy)benzoato-O(sup 1))hydroxy-', 'ALUMINIUM ASPIRIN [MART.]', 'ACETYLSALICYLIC ACID ALUMINIUM', 'ALUMINUM BIS(ACETYLSALICYLATE) [MI]', 'ACETYLSALICYLIC ACID ALUMINIUM [WHO-DD]', 'ALUMINIUM, BIS(2-(ACETYLOXY)BENZOATO)-', 'ALUMINUM BIS(ACETYLSALICYLATE)/HYDROXIDE', 'D05181', 'ALUMINIUM BIS(ACETYLSALICYLATE) [WHO-DD]', 'HYDROXYBIS(SALICYLIC ACID ACETATO)ALUMINIUM', 'Aluminum, bis(2-(acetyloxy)benzoato-kappaO)hydroxy-', 'Q1326389', 'ALUMINIUM, HYDROXYBIS(SALICYLIC ACID ACETATO)-', 'BIS(2-(ACETYLOXY)BENZOATO-O(SUP 1))HYDROXYALUMINIUM', 'ALUMINIUM, BIS(2-(ACETYLOXY)BENZOATO-.KAPPA.O)HYDROXY-', 'ALUMINIUM, BIS(2-(ACETYLOXY)BENZOATO-O(SUP 1))HYDROXY-', 'Aluminum diacetylsalicylate', 'aspirin', 'Aspirin Aluminum', '23413-80-1']"	180.042259	0.79298	missing	mcebio	pluskal_mce_1D2_H23_id
PKHPZNKXOBWFCX-UHFFFAOYSA-N	PKHPZNKXOBWFCX	O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1	O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1	Fendizoic acid	"['Fendizoic acid', '84627-04-3', ""2-(6-Hydroxy-[1,1'-biphenyl]-3-carbonyl)benzoic acid"", '2-(4-hydroxy-3-phenylbenzoyl)benzoic acid', '2-(6-HYDROXY-BIPHENYL-3-CARBONYL)-BENZOIC ACID', '432106-71-3', 'FENDIZOATE', ""2-{6-HYDROXY-[1,1'-BIPHENYL]-3-CARBONYL}BENZOIC ACID"", ""Benzoic acid, 2-[(6-hydroxy[1,1'-biphenyl]-3-yl)carbonyl]-"", 'SCHEMBL9455577', 'CHEMBL2104248', 'DTXSID20276528', 'AKOS015855850', '2-(6-hydroxybiphenylcarbonyl)benzoic acid', 'AC-37175', ""2-(4'-hydroxy-3'-phenylbenzoyl)benzoic acid"", 'E85381', 'EN300-7435037', 'A840884', 'Q-201110', ""2-[(2'-hydroxy-5'-bi-phenylyl)carbonyl]benzoic acid"", '2-[(6-Hydroxy-biphenyl-3-yl)carbonyl]-benzoic acid', ""2-(6-Hydroxy-[1,1''-biphenyl]-3-carbonyl)benzoicacid"", ""2-(6-Hydroxy-[1,1'-biphenyl]-3-carbonyl)benzoicacid"", 'Z2681890932', 'DB-090874', 'FT-0658931', '2-(6-hydroxybiphenyl-3-carbonyl)benzoic acid', '85187-37-7', 'Cloperastine fendizoate', 'Hustazol', 'Cloperastine fendizoate [JAN]', '1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine;2-(4-hydroxy-3-phenylbenzoyl)benzoic acid', '2M105305SU', 'Cloperastine fendizoate (JAN)', 'EINECS 286-126-9', 'UNII-2M105305SU', 'Cloperastinefendizoate', 'CHEBI:31419', 'DTXSID001005645', 'HY-B2179', 'CLOPERASTINE FENDIZOATE [MART.]', 'CS-7697', 'CLOPERASTINE FENDIZOATE [WHO-DD]', 'BS-44741', ""o-((2'-Hydroxy(1,1'-biphenyl)-4-yl)carbonyl)benzoic acid, compoundwith 1-(2-(4-chlorobenzhydryloxy)ethyl)piperidine (1:1)"", 'D01569', 'E74488', 'J-520104', 'Q27254909', ""1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine 2-(6-hydroxy-[1,1'-biphenyl]-3-carbonyl)benzoate"", ""2-(6-Hydroxy[1,1'-biphenyl]-3-carbonyl)benzoic acid--1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine (1/1)"", 'Fendizoic acid', 'Cloperastine fendizoate', '85187-37-7']"	318.089209	2.981840000000001	both	mcebio	pluskal_mce_1D2_H23_id
BYFMCKSPFYVMOU-UHFFFAOYSA-N	BYFMCKSPFYVMOU	O=C(O)COc1nn(Cc2ccccc2)c2ccccc12	O=C(O)COc1nn(Cc2ccccc2)c2ccccc12	bendazac	['bendazac', '20187-55-7', 'Bendazolic acid', 'Bindazac', '2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid', 'Zildasac', 'Versus', '2-((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid', 'Bendazaco', 'Bendazacum', 'Iwazac', '1-Benzylindazole-3-oxyacetic acid', 'AF 983', '((1-(Phenylmethyl)-1H-indazol-3-yl)oxy)acetic acid', 'EINECS 243-569-2', '[(1-Benzyl-1H-indazol-3-yl)oxy]acetic Acid', 'UNII-G4AG71204O', 'BRN 0893958', '((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid', 'Acetic acid, [[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-', '2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid', 'AF 1934 [LYSINE]', 'CHEBI:31257', 'G4AG71204O', 'MFCD00866158', 'ACETIC ACID, ((1-BENZYL-1H-INDAZOL-3-YL)OXY)-', 'Bindazac; Dogalina; Zildasac; Zildazac', 'Acetic acid, ((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-', '[[1-(Phenylmethyl)-1H-indazol-3-yl]oxy]acetic acid', 'Dogalina', 'Bendazacum [INN-Latin]', 'ACETIC ACID, 2-[[1-(PHENYLMETHYL)-1H-INDAZOL-3-YL]OXY]-', 'Bendazaco [INN-Spanish]', '2-(1-benzylindazol-3-yl)oxyacetic acid', '((1-Benzyl-1H-indazol-3-yl)oxy)essigsaeure', 'Bendazac [USAN:INN:BAN:JAN]', 'Iwazac (TN)', 'Bendaline (Salt/Mix)', 'BENDAZAC [USAN]', 'BENDAZAC [INN]', 'BENDAZAC [JAN]', 'BENDAZAC [MI]', 'BENDAZAC [MART.]', 'BENDAZAC [WHO-DD]', 'Bendazac lysine (Salt/Mix)', 'SCHEMBL25979', 'AF-1934 LYSINE', 'Bendazac (JAN/USAN/INN)', '(1-BENZYL-1H-INDAZOL-3-YLOXY)-ACETICACID', '5-23-11-00246 (Beilstein Handbook Reference)', 'AF 1934 (Salt/Mix)', 'AF 1934 FREE ACID', 'AF-1934 FREE ACID', 'Bendazac, >=98% (HPLC)', 'CHEMBL1089221', 'DTXSID1048334', 'BCP15554', 'AF-983', 's5361', 'AKOS000279916', 'AB07517', 'AC-6789', 'CCG-267264', 'DB13501', 'KS-1230', '[(1-Benzyl-3-indazolyl)oxy]acetic Acid', 'BB166154', 'HY-17480', 'SY014542', '1-Benzyl-3-[1-(carboxy)methoxy]indazole', 'B4223', 'CS-0009216', 'NS00026543', 'D01594', '[(1-BENZYL-1H-indazol-3-yl)-oxy]acetic acid', 'EN300-7361933', 'A814317', 'Q862414', 'J-013103', '2-(1-benzylindazol-3-yl)oxyacetic acid;2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid', 'ACETIC ACID, ((1-(PHENYLMETHYL)-1H-INDAZOL-3-YL)OXY)- (2) ((1-BENZYL-1H-INDAZOL-3-YL)OXY)ACETIC ACID.', 'FT-0656910', '81919-14-4', 'Bendazac L-Lysine', 'Bendazac lysine', 'Bendazaco lisina', 'BendazacL-Lysine', 'AF 1934', 'L-Lysine, 2-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)acetate (1:1)', 'CL7T957EGC', 'L-Lysine-(1-benzyl-1H-indazol-3-yloxy)acetic acid', 'Bendalina', 'Bendaline', '(2S)-2,6-diaminohexanoic acid; 2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid', 'bendazac lysine salt', '82576-52-1', 'UNII-CL7T957EGC', 'Bendazaco lisina [Spanish]', 'MFCD07776898', 'AF-1934', 'Bendazac Lysine,(S)', 'BENDAZAC LYSINATE', 'EC 617-268-5', 'Bendazac L-Lysine, AldrichCPR', 'SCHEMBL8975264', 'BENDAZAC LYSINE [MART.]', 'CHEMBL1089222', 'BENDAZAC LYSINE SALT [MI]', 'BENDAZAC LYSINATE [WHO-DD]', 'HY-B2165', 'Lysine salt of ((1-(phenylmethyl)-1H-indazol-3-yl)oxy)acetic acid', 's5867', 'AKOS016844132', 'CS-8031', 'AS-14245', 'D70706', 'A864481', 'Q27275520', 'L-Lysine, ((1-(phenylmethyl)-1H-indazol-3-yl)oxy)acetate', 'L-Lysine, mono(((1-(phenylmethyl)-1H-indazol-3-yl)oxy)acetate)', '2-(1-benzylindazol-3-yl)oxyacetate;(2S)-2,6-bis(azaniumyl)hexanoate', '2-(1-benzylindazol-3-yl)oxyacetic acid;(2S)-2,6-diaminohexanoic acid', '(S)-2,6-diaminohexanoic acid compound with 2-(1-benzyl-1H-indazol-3-yloxy)acetic acid (1:1)', 'bendazac', 'Bendazac L-Lysine', '81919-14-4']	282.100442	1.6024599999999996	both	mcebio	pluskal_mce_1D2_H23_id
UPSPUYADGBWSHF-UHFFFAOYSA-N	UPSPUYADGBWSHF	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	tolmetin	['tolmetin', '26171-23-3', '1-Methyl-5-p-toluoylpyrrole-2-acetic acid', 'Tolectin', 'Tolmetine', 'Tolmetinum', 'Tolmetina', 'Tolmetino', 'Tolmetina [DCIT]', 'McN-2559', '1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-', 'Tolmetine [INN-French]', 'Tolmetinum [INN-Latin]', 'Tolmetino [INN-Spanish]', 'MCN 2559', '2-(1-METHYL-5-(4-METHYLBENZOYL)-1H-PYRROL-2-YL)ACETIC ACID', '1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid', '5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid', '2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid', 'HSDB 3403', 'UNII-D8K2JPN18B', 'EINECS 247-497-2', 'D8K2JPN18B', 'Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico', 'Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl-', 'BRN 0485305', '2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid', 'CHEBI:71941', '1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid', 'CHEMBL1020', 'DTXSID2043951', '2-{1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetic acid', '5-22-06-00392 (Beilstein Handbook Reference)', '[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid', 'Tolmetine (INN-French)', 'Tolmetinum (INN-Latin)', 'Tolmetino (INN-Spanish)', '1-Methyl-5-p-toluoyl-pyrrole-2-acetic acid', 'Tolmetin (USAN/INN)', 'McN-2559-21-98', '(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetic acid', 'Tolmetin [USAN:INN:BAN]', 'Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico [Spanish]', 'Spectrum_000935', 'TOLMETIN [HSDB]', 'TOLMETIN [USAN]', 'TOLMETIN [INN]', 'TOLMETIN [JAN]', 'TOLMETIN [MI]', 'TOLMETIN [VANDF]', 'Prestwick0_000856', 'Prestwick1_000856', 'Prestwick2_000856', 'Prestwick3_000856', 'Spectrum2_001205', 'Spectrum3_000603', 'Spectrum4_000359', 'Spectrum5_001194', 'TOLMETIN [WHO-DD]', 'SCHEMBL3150', 'Oprea1_869397', 'BSPBio_000871', 'BSPBio_002106', 'KBioGR_000797', 'KBioSS_001415', 'BIDD:GT0468', 'DivK1c_000213', 'SPBio_000990', 'SPBio_002792', 'BPBio1_000959', 'GTPL7311', 'DTXCID0023951', 'KBio1_000213', 'KBio2_001415', 'KBio2_003983', 'KBio2_006551', 'KBio3_001606', 'M01AB03', 'M02AA21', 'NINDS_000213', 'HMS2090D06', 'HMS3886I03', 'BCP09085', 'HY-B1799', 'BDBM50295287', 'MFCD00599595', 's4832', 'AKOS015850645', 'CCG-267033', 'CS-W008734', 'DB00500', 'GS-6529', 'SB63879', 'IDI1_000213', 'NCGC00094796-03', '1-Methyl-5-p-toluoylpyrrole-2-aceticacid', 'SBI-0051537.P002', 'FT-0649942', 'FT-0675272', 'NS00008120', '1-methyl- 5-(p-toluoyl)pyrrole-2-acetic acid', 'C07149', 'D02355', 'EN300-6482019', 'A818238', '1-Methyl-5-(4-methylbenzoyl)pyrrole-2-acetic acid', 'J-504975', 'Q3992411', 'BRD-K82562631-236-02-0', 'BRD-K82562631-325-03-9', 'F6782-4251', 'Z1741975772', '[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid', '[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid #', '[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid(tolmetin)', 'TLT', '64490-92-2', 'Tolmetin (sodium dihydrate)', 'Tolmetin sodium dihydrate', 'Sodium tolmetin dihydrate', 'Tolmetin sodium salt dihydrate', 'Tolumetin sodium dihydrate', 'sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate', 'Sodium 1-methyl-5-p-toluoylpyrrole-2-acetate dihydrate', '02N1TZF99F', 'DTXSID5045594', 'CHEBI:72014', 'NCGC00017129-01', 'CAS-64490-92-2', '1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-, sodium salt, dihydrate', 'DTXCID3025594', 'NSC-757341', 'Sodium 2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetate dihydrate', 'UNII-02N1TZF99F', 'Tolectin sdoium', 'Tolmetin sodium [USAN:USP:JAN]', 'Tolectin (TN)', '1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-, sodium salt,dihydrate', 'Tolmetin sodium (JAN/USP)', 'TOLMETIN SODIUM [JAN]', 'TOLMETIN SODIUM [USAN]', 'TOLMETIN SODIUM [VANDF]', 'CHEMBL1437585', 'TOLMETIN SODIUM [MART.]', 'TOLMETIN SODIUM [USP-RS]', 'HMS1570L13', 'HMS2097L13', 'HMS3714L13', 'BCP13056', 'HY-B1489', 'Tox21_110792', 'MFCD00150761', 's4360', 'TOLMETIN SODIUM [ORANGE BOOK]', 'AKOS015901743', 'Tox21_110792_1', 'CCG-220856', 'CCG-267642', 'CS-5160', 'NSC 757341', 'TOLMETIN SODIUM [USP MONOGRAPH]', 'NCGC00178815-03', 'AC-31747', 'TOLMETIN SODIUM SALT DIHYDRATE [MI]', 'FT-0649943', 'D00158', 'F85308', 'A834776', 'Q27139864', '1-METHYL-5-(P-TOLUOYL)PYRROLE-2-ACETIC ACID SODIUM SALT, DIHYDRATE', 'sodium [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate--water (1/2)', 'sodium 2-[1-methyl-5-(4-methylphenyl)carbonyl-pyrrol-2-yl]ethanoate dihydrate', 'sodium 2-[1-methyl-5-[(4-methylphenyl)-oxomethyl]-2-pyrrolyl]acetate dihydrate', '1H-PYRROLE-2-ACETIC ACID, 1-METHYL-5-(4-METHYLBENZOYL)-, SODIUM SALT, HYDRATE (1:1:2)', 'tolmetin', 'Tolmetin (sodium dihydrate)', '64490-92-2']	257.105193	1.97278	positive	mcebio	pluskal_mce_1D2_H23_id
HOCBJBNQIQQQGT-LJQANCHMSA-N	HOCBJBNQIQQQGT	CCC(CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1	CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1	294646-77-8	['294646-77-8', 'CR8, (R)-Isomer', '(R)-CR8', '1-Butanol, 2-[[9-(1-methylethyl)-6-[[[4-(2-pyridinyl)phenyl]methyl]amino]-9H-purin-2-yl]amino]-, (2R)-', '(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol', '(R)?-?CR8', '(R)-2-((9-Isopropyl-6-((4-(pyridin-2-yl)benzyl)amino)-9H-purin-2-yl)amino)butan-1-ol', 'CHEMBL518800', 'CR8', '(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol', '3ddp', 'RC8', 'CDK inhibitor CR8', 'CR8 3HCl (R)', 'CR-8', 'SCHEMBL13001902', 'GTPL11065', 'CR8-(R)', 'DTXSID80436984', 'HMS3229B13', 'BDBM50154937', 'AKOS025394606', 'CR8, >=95% (HPLC)', 'DB08463', '(2R)-2-{[9-isopropyl-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)purin-2-yl]amino}butan-1-ol', 'NCGC00370890-01', 'HY-18340', 'MS-27687', 'CS-0007451', 'NS00071534', 'G60966', 'EN300-25631346', 'Q27097669', '(R)-2-(9-Isopropyl-6-(4-(pyridin-2-yl)benzylamino)-9H-purin-2-ylamino)butan-1-ol', '(2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol', '(R)-IsomerCR8, (R)-Isomer', '1786438-30-9', '(R)-CR8 (trihydrochloride)', 'CR8, (R)-Isomer trihydrochloride', '(2R)-2-[[9-Propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol;trihydrochloride', '(R)?-?CR8 trihydrochloride', 'R-CR8 trihydrochloride', '(R)-CR8 TRIHYDROCHLORIDE', '(R)-R8', 'HY-18340A', 'AKOS024457712', 'MS-29967', 'CS-0107260', 'D80545', 'J-017527', '(2R)-2-[[9-(Methylethyl)-6-[[[4-(2-pyridinyl)phenyl]methyl]amino]-9H-purin-2-yl]amino]-1-butanol trihydrochloride', '(R)-2-((9-Isopropyl-6-((4-(pyridin-2-yl)benzyl)amino)-9H-purin-2-yl)amino)butan-1-ol trihydrochloride', '(R)-2-((9-Isopropyl-6-((4-(pyridin-2-yl)benzyl)amino)-9H-purin-2-yl)amino)butan-1-oltrihydrochloride', 'CR8, (R)-Isomer (trihydrochloride)', '294646-77-8', '(R)-CR8 (trihydrochloride)', '1786438-30-9']	431.243359	2.639730000000001	missing	mcebio	pluskal_mce_1D2_H24_id
UCEQXRCJXIVODC-PMACEKPBSA-N	UCEQXRCJXIVODC	O=C1NC(=O)C(c2cn3CCCc4c3c2ccc4)C1c1c[nH]c2ccccc12	O=C1NC(=O)[C@@H](c2cn3CCCc4c3c2ccc4)[C@@H]1c1c[nH]c2ccccc12	Tivantinib	['Tivantinib', '905854-02-6', 'ARQ 197', 'ARQ-197', 'Tivantinib (ARQ 197)', '(3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione', 'ARQ197', '(rel)-Tivantinib', '1000873-98-2', '905853-99-8', 'rel-(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-2,5-pyrrolidinedione', 'PJ4H73IL17', '(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo(3,2,1-ij)quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione', 'Tivantinib [INN]', 'Tivantinib [USAN:INN]', 'UNII-PJ4H73IL17', 'Tivantinib; ARQ197', 'TIVANTINIB [MI]', 'TIVANTINIB [JAN]', 'TIVANTINIB [USAN]', 'ARQ 197 (Tivantinib)', 'TIVANTINIB [WHO-DD]', 'SCHEMBL44944', 'Tivantinib (JAN/USAN/INN)', 'GTPL7948', 'CHEMBL2103882', 'CHEBI:91398', 'DTXSID60920316', 'UCEQXRCJXIVODC-PMACEKPBSA-N', 'ARQ-197,Tivantinib, ARQ197', 'ARQ197; ARQ-197;Tivantinib', 'BCPP000042', 'BCP02529', 'CS-M1640', 'EX-A2169', 'CAS:905854-02-6;Tivantinib', 'BDBM50146168', 'MFCD11977597', 'NSC758242', 'NSC800951', 's2753', 'AKOS022182739', 'CCG-268285', 'DB12200', 'NSC-758242', 'NSC-800951', '(-)-trans-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione', 'AC-25009', 'AC-35963', 'AS-16991', 'HY-50686', 'HY-77493', 'NS00073191', 'C77073', 'D10173', 'E82820', 'A857990', 'J-501255', 'BRD-K33379087-001-01-8', 'Q17123902', 'Z2242166213', '(+/-)-trans-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4(1H-indol-3-yl)pyrrolidine-2,5-dione', '(+/-)-trans-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl) pyrrolidine-2,5-dione', '(+/-)-trans-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione', '(_)-trans-3-(5,6-dihydro-4h-pyrrolo[3,2,1-ij]quinolin-1-yl)-4(1h-indol-3-yl)pyrrolidine-2,5-dione', '(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione', '(3R,4R)-3-(2,3-dihydro-1H-pyrrolo[3,2,1-ij]quinolin-6-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione', '(3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-pyrrolidine-2,5-dione', '2,5-Pyrrolidinedione, 3-(5,6-dihydro-4H-pyrrolo(3,2,1-ij)quinolin-1-yl)-4-(1H-indol-3-yl)-, (3R,4R)-', 'TIV', 'trans 3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-pyrrolidine-2,5-dione', 'MFCD11977596', 'J3.496.311H', '(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1-yl)-4-(1H-indole-3-yl)pyrrolidine-2,5-dione', '2,5-Pyrrolidinedione,3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-,(3R,4R)-rel-', 'Tivantinib', 'Tivantinib', '905854-02-6']	369.147727	2.5716300000000007	negative	mcebio	pluskal_mce_1D2_H24_id
FBOUYBDGKBSUES-VXKWHMMOSA-N	FBOUYBDGKBSUES	O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1	O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1	Solifenacin	"['Solifenacin', '242478-37-1', 'Soliten', '(+)-Solifenacin', 'UNII-A8910SQJ1U', 'Solifenacin (INN)', 'A8910SQJ1U', 'YM-905', 'NSC-759144', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'DTXSID3048289', 'YM 905', 'NSC 759144', 'SOLIFENACIN [INN]', '(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate', 'Solifenacin [INN:BAN]', '(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate', 'CHEMBL1200803', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,1-azabicyclo(2.2.2)oct-3-yl ester, (R-(R*,S*))-', 'YM905 (free base)', 'NCGC00168778-01', 'solifenacine', 'solifenacinum', 'Solifenacina', '((8r)-1-azabicyclo(2.2.2)octan-8-yl) (1s)-1-phenyl-3,4-dihydro-1h-isoQUINOLINE-2-carboxylate', '[(8R)-1-azabicyclo[2.2.2]octan-8-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'solifenacin-succinate', 'SOLIFENACIN [MI]', 'SOLIFENACIN [VANDF]', 'CHEMBL1734', 'SOLIFENACIN [WHO-DD]', 'SCHEMBL188493', 'GTPL7483', 'SCHEMBL9971260', 'DTXCID8028264', 'G04BD08', 'CHEBI:135530', 'FBOUYBDGKBSUES-VXKWHMMOSA-N', 'HMS3886O15', 'HY-A0034', 'BDBM50344284', 'BDBM50370682', 's5238', 'AKOS015896445', 'CCG-268199', 'CS-8096', 'DB01591', 'NCGC00168778-06', 'NS00098872', 'D08522', 'D95831', 'AB01565949_02', 'EN300-20176688', 'EN300-20343692', '(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate', '[(3r)-1-azabicyclo[2.2.2]octan-3-yl](1s)-1-phenyl-3,4-dihydro-1hisoquinoline-2-carboxylate', '1172613-99-8', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,(3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-', 'Solifenacin succinate', 'DB-001095', 'A16947', '((8R)-1-azabicyclo(2.2.2)octan-8-yl)(1S)-1-phenyl-3,4-dihydro-1h-isoquinoline-2-carboxylate', '242478-38-2', 'Solifenacin (Succinate)', 'Vesicare', 'Solifenacin succinate [USAN]', 'YM905', '1-Azabicyclo[2.2.2]octan-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate butanedioic acid', 'YM67905', 'KKA5DLD701', 'YM-67905', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;butanedioic acid', 'Vesikur', '(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate succinate', 'Solifenacin Succinate Salt', 'UNII-KKA5DLD701', 'Vesicare OD', 'Vesicare (TN)', 'Isoprenalinoe Sulfate', 'VESICARE LS', 'Solifenacin succinate- Bio-X', 'MLS006010416', 'SCHEMBL109333', 'CHEBI:32151', 'DTXSID30947075', 'HMS3887A13', 'SOLIFENACIN SUCCINATE [MI]', 'SOLIFENACIN SUCCINATE [JAN]', 'EX-A4170', 'HY-A0002', 'MFCD00954234', 's3048', 'SOLIFENACIN SUCCINATE [VANDF]', 'SOLIFENACIN SUCCINATE [MART.]', 'AKOS015994745', 'SOLIFENACIN SUCCINATE [USP-RS]', 'SOLIFENACIN SUCCINATE [WHO-DD]', 'AM84825', 'CCG-269551', 'CS-0371', 'KS-1286', 'Solifenacin succinate (JAN/USAN/INN)', 'Solifenacin succinate, >=98% (HPLC)', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; butanedioic acid', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo(2.2.2)oct-3-yl ester, (1S)-, butanedioate (1:1)', 'AS-35288', 'BS164410', 'Butanedioic acid, cmpd. with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)', 'Butanedioic acid, compd with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)', 'SMR004701445', 'YM-53705', 'SOLIFENACIN SUCCINATE [ORANGE BOOK]', 'SOLIFENACIN SUCCINATE [EP MONOGRAPH]', 'S0944', 'SW219141-1', 'D01269', 'A819262', 'A881133', 'Q374826', 'Solifenacin succinate, EuropePharmacopoeia (EP) Reference Standard', 'Solifenacin Succinate, United States Pharmacopeia (USP) Reference Standard', '(R)-quinuclidin-3-yl (S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate', '(S)-(R)-Quinuclidin-3-yl1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylatesuccinate', ""Quinuclidin-3'-yl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylatemonosuccinate"", 'Solifenacin for system suitability, EuropePharmacopoeia (EP) Reference Standard', '(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate succinate', '1-Azabicyclo[2.2.2]octan-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate butanedioic acid (Solifenacin?Succinate)', 'Butanedioic acid--1-azabicyclo[2.2.2]octan-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate (1/1)', 'butanedioic acid; (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R)-1-azabicyclo[2.2.2]octan-3-yl] ester', 'Solifenacin', 'Solifenacin (Succinate)', '242478-38-2']"	362.199428	3.700770000000003	missing	mcebio	pluskal_mce_1D2_H24_id
GNWHRHGTIBRNSM-UHFFFAOYSA-N	GNWHRHGTIBRNSM	Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O	Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O	IC-87114	['IC-87114', '371242-69-2', 'IC87114', '2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one', 'IC 87114', '2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one', '9HC746B1KF', 'CHEMBL1213082', 'CHEBI:90686', 'D-030', '2-[(6-Amino-9h-Purin-9-Yl)methyl]-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One', '4(3H)-Quinazolinone, 2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-(2-methylphenyl)-', '2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLINONE', 'BiomolKI2_000002', 'UNII-9HC746B1KF', 'GNWHRHGTIBRNSM-UHFFFAOYSA-N', 'MLS006011148', 'SCHEMBL360745', 'GTPL9376', 'DTXSID00190617', 'EX-A326', '2x38', 'BCPP000208', 'HMS3244E05', 'HMS3244E06', 'HMS3244F05', 'HMS3750G19', 'BCP01922', 'BDBM50323726', 'IC87114,PIK-293', 'MFCD09970845', 's1268', 'AKOS016366988', 'BCP9000770', 'CS-0184', 'SB10967', '2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one', 'NCGC00168114-01', 'NCGC00168114-03', 'NCGC00168114-09', 'AC-32795', 'AS-16206', 'BCB04_000224', 'HY-10110', 'SMR004702923', 'A19400', 'J-505251', 'BRD-K75430629-001-01-3', 'Q27162645', '2-(6-Aminopurin-9-ylmethyl)-5-methyl-3-o-tolyl-3H-quinazolin-4-one', 'FT-0733117', 'IC8', 'IC-87114', 'IC-87114', '371242-69-2']	397.165108	2.08104	missing	mcebio	pluskal_mce_1D2_H24_id
OJICYBSWSZGRFB-UHFFFAOYSA-N	OJICYBSWSZGRFB	CCc1c(C(=O)NCc2ccc(N3CCC(c4ccc(OC(F)(F)F)cc4)CC3)cc2)n2cc(Cl)ccc2n1	CCc1c(C(=O)NCc2ccc(N3CCC(c4ccc(OC(F)(F)F)cc4)CC3)cc2)n2cc(Cl)ccc2n1	Telacebec	['Telacebec', '1334719-95-7', 'Q203', 'Q-203', '6-chloro-2-ethyl-n-(4-(4-(4-(trifluoromethoxy)phenyl)piperidin-1-yl)benzyl)imidazo[1,2-a]pyridine-3-carboxamide', 'MMV687696', '55G92WGH3X', 'CHEMBL3298910', '6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide', '6-chloro-2-ethyl-N-[(4-{4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl}phenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide', 'Imidazo(1,2-a)pyridine-3-carboxamide, 6-chloro-2-ethyl-N-((4-(4-(4-(trifluoromethoxy)phenyl)-1-piperidinyl)phenyl)methyl)-', 'UNII-55G92WGH3X', 'Telacebec (Q203)', 'TELACEBEC [INN]', 'Telacebec (USAN/INN)', 'TELACEBEC [USAN]', 'TELACEBEC [WHO-DD]', 'IAP6; Telacebec; Q203', 'SCHEMBL12295312', 'GTPL12953', 'OJICYBSWSZGRFB-UHFFFAOYSA-N', 'DTXSID301347896', 'BCP28509', 'EX-A2561', 'BDBM50022086', 'MFCD28502122', 's7739', 'AKOS037515678', 'CS-6412', 'Q 203; Q203; IAP6; Telacebec', 'SB17065', 'AC-36141', 'AS-35270', 'HY-101040', 'Q 203', 'D11263', 'EN300-218150', 'A857676', 'SR-05000022611', 'SR-05000022611-1', 'Q27261307', 'Z1939143395', '6-CHLORO-2-ETHYL-N-((4-(4-(4-(TRIFLUOROMETHOXY)PHENYL)-1-PIPERDINYL)PHENYL)METHYL)-IMIDAZO(1,2-A)PYRIDINE-3-CARBOXAMIDE', '6-chloro-2-ethyl-N-(4-(4-(4-(trifluoromethoxy)phenyl)piperidin-1-yl)benzyl) imidazo(1,2-a)pyridine-3-carboxamide', '6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide', 'IAP6', 'IAP6; Telacebec', 'Telacebec', 'Q203', '1334719-95-7']	556.185288	5.486630000000006	negative	mcebio	pluskal_mce_1D2_H24_id
WXLPERVDMILVIF-UHFFFAOYSA-N	WXLPERVDMILVIF	COc1ccc(C(NC(=O)c2cnc(-c3nnccc3)[nH]c2=O)c2ccc(OC)cc2)cc1	COc1ccc(C(NC(=O)c2cnc(-c3nnccc3)[nH]c2=O)c2ccc(OC)cc2)cc1	MK-8617	['MK-8617', '1187990-87-9', 'N-(bis(4-methoxyphenyl)methyl)-4-hydroxy-2-(pyridazin-3-yl)pyrimidine-5-carboxamide', 'MK 8617', '39RRC0G27V', 'CHEMBL4783524', 'N-(bis(4-methoxyphenyl)methyl)-6-oxo-2-(pyridazin-3-yl)-1,6-dihydropyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, N-(bis(4-methoxyphenyl)methyl)-1,6-dihydro-6-oxo-2-(3-pyridazinyl)-', 'N-[Bis(4-methoxyphenyl)methyl]-4-hydroxy-2-(pyridazin-3-yl)pyrimidine-5-carboxamide', 'UNII-39RRC0G27V', 'SCHEMBL3407165', 'SCHEMBL24575031', 'BCP25371', 'EX-A1986', 'BDBM50563889', 'MK8617', 's8443', 'AKOS030622836', 'AKOS032960451', 'CCG-269164', 'AC-33629', 'BM170837', 'DS-19919', 'HY-101023', 'CS-0020731', 'FT-0710163', 'A910801', 'N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide', 'DA-14841', 'MK-8617', 'MK-8617', '1187990-87-9']	443.159354	2.19442	negative	mcebio	pluskal_mce_1D2_H24_id
ZACWYYKZMLGOTG-UHFFFAOYSA-N	ZACWYYKZMLGOTG	CCN1CCC(c2cn3c(=O)cc(-c4nn5cc(C)nc(C)c5c4)nc3c(C)c2)CC1	CCN1CCC(c2cn3c(=O)cc(-c4nn5cc(C)nc(C)c5c4)nc3c(C)c2)CC1	SMN-C3	['SMN-C3', 'UNII-MV8T2MCK57', '1449597-34-5', 'MV8T2MCK57', 'RG-7800', '2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(1-ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one', '2-(4,6-Dimethylpyrazolo(1,5-a)pyrazin-2-yl)-7-(1-ethyl-4-piperidyl)-9-methyl-pyrido(1,2-a)pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 2-(4,6-dimethylpyrazolo(1,5-a)pyrazin-2-yl)-7-(1-ethyl-4-piperidinyl)-9-methyl-', 'CHEMBL4561630', 'SCHEMBL15176506', 'EX-A6251', 'AKOS040738444', 'MS-27253', 'HY-112633', 'CS-0058671', 'G16395', 'SMN-C3', 'SMN-C3', '1449597-34-5']	416.23246	3.401370000000002	missing	mcebio	pluskal_mce_1D2_H24_id
NXBSEJKZKXIYMD-UHFFFAOYSA-N	NXBSEJKZKXIYMD	CC(C)(C)OC(=O)c1c2n(cn1)-c1ccccc1NC2(C)C	CC(C)(C)OC(=O)c1c2n(cn1)-c1ccccc1NC2(C)C	152273-12-6	['152273-12-6', 'U 93631', 'U93631', 'tert-butyl 4,4-dimethyl-5H-imidazo[1,5-a]quinoxaline-3-carboxylate', 'U-93631', 'tert-butyl 4,4-dimethyl-4,5-dihydroimidazo[1,5-a]quinoxaline-3-carboxylate', '4,5-Dihydro-4,4-dimethyl-imidazo[1,5-a]quinoxaline-3-carboxylic acid 1,1-dimethylethyl ester', 'Imidazo(1,5-a)quinoxaline-3-carboxylic acid, 4,5-dihydro-4,4-dimethyl-, 1,1-dimethylethyl ester', 'Imidazo[1,5-a]quinoxaline-3-carboxylic acid, 4,5-dihydro-4,4-dimethyl-, 1,1-dimethylethyl ester', 'SCHEMBL16297000', 'DTXSID90164988', 'BCP18743', 'CGA27312', 'EX-A1160', '4-Dimethyl-3-t-butylcarboxyl-4,5-dihydro(1,5-a)imidazoquinoxaline', 'MFCD10566712', 'AKOS024457272', 'CS-5981', 'NCGC00378712-01', 'AC-33651', 'BS-15479', 'HY-100686', 'F17410', 'A921115', 'J-008908', 'U 93631?', 'A16336', 'tert-butyl 4,4-dimethyl-5H-imidazo[1,5-a]quinoxaline-3-carboxylate.', '152273-12-6', 'U93631', '152273-12-6']	299.163377	2.808160000000001	missing	mcebio	pluskal_mce_1D2_H24_id
FFEARJCKVFRZRR-BYPYZUCNSA-N	FFEARJCKVFRZRR	CSCCC(N)C(=O)O	CSCC[C@H](N)C(=O)O	L-methionine	['L-methionine', '63-68-3', 'methionine', 'h-Met-oh', '(S)-2-Amino-4-(methylthio)butanoic acid', 'Cymethion', 'L-(-)-Methionine', 'S-Methionine', 'Liquimeth', 'Neo-methidin', 'L-Methioninum', 'Methilanin', '(L)-Methionine', 'Acimethin', 'L-Methionin', '(S)-methionine', 'metionina', 'Methionine (VAN)', 'Methioninum', 'Metionina [DCIT]', '(2S)-2-amino-4-(methylsulfanyl)butanoic acid', 'L-alpha-Amino-gamma-methylmercaptobutyric acid', 'h-Met-h', 'Methioninum [INN-Latin]', 'L-Homocysteine, S-methyl-', 'met', 'CCRIS 5528', 'CCRIS 5536', 'HSDB 4317', 'L(-)-Amino-gamma-methylthiobutyric acid', 'L-Met', 'L-alpha-Amino-gamma-methylthiobutyric acid', 'L-gamma-Methylthio-alpha-aminobutyric acid', 'L-Methionine-35S', 'METHIONINE, L-', '2-Amino-4-methylthiobutanoic acid (S)-', 'UNII-AE28F7PNPL', 'AE28F7PNPL', 'Toxin WAR (Bacillus thuringiensis strain PS205C)', '2-Amino-4-(methylthio)butyric acid, (S)-', 'EINECS 200-562-9', 'NSC 22946', 'Butanoic acid, 2-amino-4-(methylthio)-, (S)-', '(S)-2-amino-4-(methylthio)butyric acid', 'CHEBI:16643', '(2S)-2-Amino-4-methylsulfanylbutanoic acid', 'L-a-Amino-g-methylthiobutyric acid', 'carbon-11 methionine', 'S-Methyl-L-homocysteine', '(S)-(+)-Methionine', 'MFCD00063097', 'NSC-22946', 'gamma-Methylthio-alpha-aminobutyric acid', 'L-2-Amino-4-(methylthio)butanoic acid', 'CHEMBL42336', '3654-96-4', 'DTXSID5040548', 'L-2-Amino-4methylthiobutyric acid', 'Methionine [USAN:USP:INN:BAN]', 'meritonin', 'METHIONINE (II)', 'METHIONINE [II]', 'Methioninum (INN-Latin)', '(S)-2-Amino-4-(methylmercapto)butyric acid', 'METHIONINE (MART.)', 'METHIONINE [MART.]', 'Hmet', 'METHIONINE (EP MONOGRAPH)', 'METHIONINE [EP MONOGRAPH]', 'METHIONINE (USP MONOGRAPH)', 'METHIONINE [USP MONOGRAPH]', 'Methionine (USAN:USP:INN:BAN)', 'Methionine [USAN:INN]', '(2S)-2-amino-4-methylsulfanyl-butanoic acid', 'C-11 Methionine', '1006386-95-3', '58576-49-1', 'l-2-Amino-4-(methylthio)butyric acid', '(2S)-2-amino-4-(methylsulfanyl)butanoate', 'C-11 Met', 'L-Lobamine', '3h-l-methionine', 'g-Methylthio-a-aminobutyric acid', 'racemic methionine', '1wkm', 'Toxin WAR', '(35S)Methionine', 'Methionine (USP)', 'L(-)-Methionin', 'a-Amino-g-methylmercaptobutyric acid', 'methioninum racemicum', 'L-Methionine,(S)', '1pg2', '1qq9', 'L-Methionine Z (TN)', 'METHIONINE [MI]', 'L-Methionine (JP17)', 'METHIONINE [INN]', 'METHIONINE [HSDB]', 'METHIONINE [INCI]', 'METHIONINE [USAN]', 'Methionine (L-Methionine)', 'METHIONINE [VANDF]', 'Methionine, L- (8CI)', 'bmse000044', 'bmse000915', 'L-METHIONINE [FCC]', 'L-METHIONINE [JAN]', 'SCHEMBL4226', 'G-methylthio-a-aminobutyrate', 'L-Methionine (H-Met-OH)', 'METHIONINE [WHO-DD]', '2-Amino-4-methylthiobutanoate', 'L-a-amino-g-methylthiobutyrate', 'L-METHIONINE [USP-RS]', 'GTPL4814', 'A-amino-g-methylmercaptobutyrate', 'IS_METHIONINE-METHYL-D3', '2-Amino-4-(methylthio)butyrate', 'DTXCID3020548', 'SCHEMBL15702352', 'V03AB26', 'Pharmakon1600-01301006', 'alpha-amino-alpha-aminobutyric acid', 'gamma-methylthio-alpha-aminobutyrate', 'HY-N0326', 'L-2-Amino-4-methylthiobutyric acid', 'BDBM50142500', 'MFCD00801344', 'NSC760117', 's5633', 'L-alpha-amino-gamma-methylthiobutyrate', 'L-Methionine, Vetec(TM), 98.5%', '(S)-2-Amino-4-(methylthio)butanoate', 'AKOS000281626', 'AKOS015852512', 'L-Methionine, labeled with carbon-11', 'alpha-amino-gamma-methylmercaptobutyrate', 'CCG-266196', 'CS-W020566', 'DB00134', 'NSC-760117', '(S)-2-amino-4-(methylthio)-Butanoate', 'LEUCINE IMPURITY B [EP IMPURITY]', 'NCGC00160620-01', 'NCGC00160620-02', 'AS-10898', 'BP-31235', '(S)-2-amino-4-(methylthio)-Butanoic acid', 'L-Methionine, BioUltra, >=99.5% (NT)', 'A5456', 'AM20100552', 'M0099', 'NS00068567', 'EN300-52631', 'L-Methionine, SAJ special grade, >=98.5%', 'C00073', 'D00019', 'D70895', 'L(-)-amino-alpha-amino-alpha-aminobutyric acid', 'L-Methionine, reagent grade, >=98% (HPLC)', 'M-3100', 'M02939', 'M02945', 'L-Methionine, Vetec(TM) reagent grade, >=98%', 'A934626', 'L-Methionine, Cell Culture Reagent (H-L-Met-OH)', 'C6CB5837-2B49-4B25-AAB0-D305DAFE26EB', 'Q22124685', 'F1905-8241', 'Z756440050', 'L-Methionine, certified reference material, TraceCERT(R)', 'Methionine, European Pharmacopoeia (EP) Reference Standard', 'N-(2CT Resin)-L-Met-OH (200-400 mesh, > 0.3 mmol/g)', 'L-Methionine, United States Pharmacopeia (USP) Reference Standard', 'L-Methionine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Soft tissue sarcoma-associated protein (human clone WO2004048938-SEQID-1139)', 'L-Methionine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 99.0-101.0%', 'L-Methionine-34S', 'D-2-Amino-4-(methylthio)butanoic acid', '(R)-2-Amino-4-(methylmercapto)butyric acid', 'L-Methionine-[34S]', 'DB-029971', '348-67-4', 'MRX-1024; D-Methionine', 'L-methionine', 'Methionine', '348-67-4']	149.05105	0.1513999999999998	missing	mcebio	pluskal_mce_1D2_H24_id
UJIAQDJKSXQLIT-UHFFFAOYSA-N	UJIAQDJKSXQLIT	Nc1nc(N)c2nc(-c3cc(O)ccc3)c(-c3cc(O)ccc3)nc2n1	Nc1nc(N)c2nc(-c3cc(O)ccc3)c(-c3cc(O)ccc3)nc2n1	TG100-115	"['TG100-115', '677297-51-7', ""3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol"", '6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine', 'TG-100115', ""3,3'-(2,4-DIAMINO-6,7-PTERIDINEDIYL)BISPHENOL"", '3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol', 'TG-100-115', 'TG 100115', 'TG 100-115', '7ACH1U1E2M', '3-(2,4-diamino-6-(3-hydroxyphenyl)pteridin-7-yl)phenol', '3-[2,4-diamino-6-(3-hydroxyphenyl)pteridin-7-yl]phenol', ""Phenol, 3,3'-(2,4-diamino-6,7-pteridinediyl)bis-"", 'C18H14N6O2', 'UNII-7ACH1U1E2M', 'TG100115', 'JMC504279 Compound 6', 'MLS006010976', 'SCHEMBL360279', 'CHEMBL230011', 'GTPL5715', 'BDBM25084', 'CHEBI:94691', 'DTXSID20218009', 'UJIAQDJKSXQLIT-UHFFFAOYSA-N', 'BCPP000047', 'HMS3654H17', 'BCP02358', 'EX-A2168', 'NSC800947', 's1352', 'AKOS026750594', 'CCG-267988', 'CS-0186', 'DB05552', 'NSC-800947', 'NCGC00346508-01', 'AC-33153', 'AS-16249', 'HY-10111', 'SMR004702779', 'FT-0730970', 'NS00070347', 'SW219297-1', 'A25528', '6,7-bis(3-hydroxyphenyl)-pteridine-2,4-diamine', 'J-511043', 'BRD-K64785675-001-01-6', 'Q27088972', ""3,3'-(2,4-Diamino-6,7-pteridinediyl)bisphenol;TG 100115"", 'B6J', 'DB-073919', 'TG100-115', 'TG100-115', '677297-51-7']"	346.117824	-0.5450999999999995	negative	mcebio	pluskal_mce_1D2_H24_id
UHEPJGULSIKKTP-UHFFFAOYSA-N	UHEPJGULSIKKTP	CC(=O)CCC=C(C)C	CC(=O)CCC=C(C)C	6-METHYL-5-HEPTEN-2-ONE	['6-METHYL-5-HEPTEN-2-ONE', '6-Methylhept-5-en-2-one', '110-93-0', 'Sulcatone', 'METHYL HEPTENONE', '2-Methyl-2-hepten-6-one', '5-HEPTEN-2-ONE, 6-METHYL-', '6-Methyl-5-heptene-2-one', '2-Oxo-6-methylhept-5-ene', 'Heptenone, methyl-', '2-Methyl-6-oxo-2-heptene', 'prenylacetone', 'FEMA No. 2707', 'NSC 15294', '6-methyl-hept-5-en-2-one', '409-02-9', '6-Methyl-hepten-2-one', '6-Methyl hept-5-en-2-one', '6-methylheptan-5-ene-2-one', 'DTXSID5021629', 'CHEBI:16310', 'NSC66569', 'MFCD00008905', 'NSC-15294', '448353S93V', 'DTXCID501629', 'CAS-110-93-0', 'EINECS 203-816-7', '6-Methyl-5-hepten-2-one (natural)', 'BRN 1741705', 'Isoprenylacetone', 'AI3-05639', 'UNII-448353S93V', 'filbert heptenone B', 'LAUROYLCOENZYMEA', '2-Methyl-6-heptenone', '6-methyl-5-hepten-2-on', 'EC 203-816-7', '2-methylhept-2-en-6-one', '2-methyl-hept-2-en-6-one', '5-hepten-2-one, 6-methyl', '4-01-00-03493 (Beilstein Handbook Reference)', 'CHEMBL46340', 'SCHEMBL157735', 'FEMA 2707', 'HSDB 5565', '2-METHYL-2-HEPTENE-6-ONE', '6-METHYL-5-HEPTANE-2-ONE', '6-Methyl-5-hepten-2-one, 99%', 'NSC15294', 'EINECS 206-990-2', 'Tox21_201381', 'Tox21_302899', '6-METHYL-5-HEPTEN-2-KETONE', 'BBL027733', 'LMFA12000039', 'NSC-66569', 'STK801685', '2-METHYL-2-HEPTENE-6-KETONE', 'AKOS006034959', 'METHYL-5-HEPTEN-2-ONE, 6-', 'CS-W011151', 'FS-3837', 'HY-W010435', 'Sulcatone (6-Methylhept-5-en-2-one)', 'NCGC00249039-01', 'NCGC00256420-01', 'NCGC00258932-01', '6-METHYL--5-HEPTEN-2-ONE [FCC]', '6-METHYL-5-HEPTANE-2-ONE [FHFI]', 'DB-040945', 'M0252', 'NS00009133', '6-Methyl-5-hepten-2-one, analytical standard', 'EN300-96127', 'C07287', 'D77716', '6-Methyl-5-hepten-2-one, >=98%, FCC, FG', '6-Methyl-5-hepten-2-one, natural, >=98%, FCC', 'Q3209146', 'W-108682', '6-Methyl-5-hepten-2-one, natural, >=98.0%, FCC', '0VT', '6-Methyl-5-Hepten-2-One Natural', 'FT-0621226', 'FT-0628888', '6-METHYL-5-HEPTEN-2-ONE', 'Sulcatone', '110-93-0']	126.104465	2.3218000000000005	missing	mcebio	pluskal_mce_1D2_I1_id
MEAQCLPMSVEOQF-UHFFFAOYSA-N	MEAQCLPMSVEOQF	O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1	O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1	1152782-19-8	['1152782-19-8', 'A 1120', '2-(4-(2-(Trifluoromethyl)phenyl)piperidine-1-carboxamido)benzoic acid', 'A-1120', '2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid', 'A1120', 'CHEMBL1230001', '2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid', '2-{4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonylamino}benzoic acid', '2T1', 'compound 33 [PMID: 24835984]', 'GTPL8792', 'SCHEMBL1230989', 'HMS3743G05', 'CWB78219', 'BDBM50019040', 'AKOS024457802', 'DB06985', 'NCGC00370977-01', 'A1120, >=98% (HPLC), powder', 'BS-52649', 'HY-107633', 'CS-0029033', 'NS00072593', 'A1120?', 'D81163', 'BRD-K59060513-001-01-7', 'Q27074049', '2-(4-(2-(trifluoromethyl)phenyl)piperidine-1-carboxamido) benzoic acid', '1152782-19-8', 'A 1120', '1152782-19-8']	392.134777	4.270360000000004	both	mcebio	pluskal_mce_1D2_I1_id
CRZQGDNQQAALAY-UHFFFAOYSA-N	CRZQGDNQQAALAY	COC(=O)Cc1ccccc1	COC(=O)Cc1ccccc1	METHYL PHENYLACETATE	"['METHYL PHENYLACETATE', '101-41-7', 'Methyl 2-phenylacetate', 'Benzeneacetic acid, methyl ester', 'Methyl benzeneacetate', 'Methyl alpha-toluate', 'Methyl phenylethanoate', 'Methyl benzeneethanoate', 'Phenylacetic Acid Methyl Ester', 'Phenylacetic acid, methyl ester', 'Acetic acid, phenyl-, methyl ester', 'FEMA No. 2733', 'EINECS 202-940-9', 'UNII-D4PDC41X96', 'NSC 401667', 'D4PDC41X96', 'DTXSID1044352', 'AI3-01971', 'NSC-9405', 'NSC-401667', 'Phenyl-acetic acid methyl ester', 'DTXCID9024352', 'HSDB 8384', 'EC 202-940-9', 'Methyl .alpha.-toluate', 'WLN: 1OV1R', 'Methyl 2-phenyl acetate', 'Mephaneine', 'methyl a-toluate', 'methy phenylacetate', 'methyl benzylformate', 'Methyl-2-phenylacetate', 'SCHEMBL4675', 'CHEMBL3189123', '2-Phenylacetic acid methyl ester', 'FEMA 2733', 'Methyl ester of Phenylacetic acid', 'NSC9405', 'CHEBI:167404', 'METHYL PHENYLACETATE [FCC]', 'METHYL PHENYLACETATE [FHFI]', 'alpha-phenylacetic acid methyl ester', 'Tox21_300792', 'BBL010506', 'MFCD00008453', 'NSC401667', 'STL146152', 'AKOS000119976', 'CS-W018528', 'Methyl phenylacetate, analytical standard', 'NCGC00248170-01', 'NCGC00254696-01', 'CAS-101-41-7', 'HY-76063', 'Methyl phenylacetate, >=98%, FCC, FG', 'PD157967', 'PHENYLACETIC ACID METHYL ESTER [MI]', 'NS00001353', 'P0125', 'D77850', 'Methyl phenylacetate, ReagentPlus(R), >=99%', 'Q390681', 'Methyl phenylacetate, Vetec(TM) reagent grade, 98%', ""Flavor and Extract Manufacturers' Association No. 2733"", 'InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H', 'METHYLPHENYLACETATE', 'methyl phenyl acetate', 'Phenylacetic acid methyl', 'benzene acetic acid methyl ester', 'FT-0653159', 'METHYL PHENYLACETATE', 'Methyl phenylacetate', '101-41-7']"	150.06808	1.34739	missing	mcebio	pluskal_mce_1D2_I1_id
QIVBCDIJIAJPQS-UHFFFAOYSA-N	QIVBCDIJIAJPQS	NC(Cc1c[nH]c2ccccc12)C(=O)O	NC(Cc1c[nH]c2ccccc12)C(=O)O	DL-Tryptophan	['DL-Tryptophan', '54-12-6', '2-amino-3-(1H-indol-3-yl)propanoic acid', 'Racemic Tryptophan', 'DL-Trytophane', 'DL-Trytophan', '(+-)-Tryptophan', 'DL-tryptophane', 'H-DL-Trp-OH', 'DL-3beta-Indolylalanine', 'TRYPTOPHAN, DL-', 'd,l-tryptophan', 'NSC 13118', 'DL-alpha-Amino-3-indolepropionic acid', 'MFCD00064339', 'DTXSID0021418', 'CHEBI:27897', '(+/-)-2-Amino-3-(3-indolyl)propionic acid', 'X9U7434L7A', 'NSC13119', 'NSC-13118', '27813-82-7', 'DL-.alpha.-Amino-3-indolepropionic acid', '(+/-)-alpha-Amino-3-indolepropionic acid', 'Htrp', 'L-TRYPTOPHAN-13C11  15N2  97 ATOM % 13C&', 'DL-Tryptophan, >=99% (HPLC)', 'beta-3-indolylalanine', 'Tryptophan, DL', '133519-78-5', 'CCRIS 719', 'SR-01000597138', 'EINECS 200-194-9', 'UNII-X9U7434L7A', 'AI3-24395', 'Tryptophan; N-Acetyltryptophan Imp. A (EP); N-Acetyltryptophan Impurity A', 'Propionic acid, 2-amino-3-indol-3-yl', 'DL-2-Amino-3-indolepropionic acid', '202406-50-6', '80206-30-0', '(+/-)-Tryptophan', 'DL-3A-Indolylalanine', 'Spectrum_000087', 'Spectrum2_001102', 'Spectrum3_001379', 'Spectrum4_000579', 'Spectrum5_001310', '(.+/-.)-Tryptophan', '(r)-(+)l-trp', 'SCHEMBL7327', 'DL-TRYPTOPHAN [FCC]', 'NCIOpen2_006535', 'BSPBio_002938', 'KBioGR_001018', 'KBioSS_000507', 'SPECTRUM1500600', 'SPBio_001204', 'a-amino-3-indolepropionic acid', 'CHEMBL484901', 'DTXCID401418', 'SCHEMBL19161120', 'ACon1_001815', 'KBio2_000507', 'KBio2_003075', 'KBio2_005643', 'KBio3_002158', 'HMS1648B01', 'HMS1921I11', 'HMS2092A20', 'NSC13118', 'WLN: T56 BMJ D1YZVQ -L', 'Tox21_202793', 'CCG-40280', 'NSC122286', '2-amino-3-(3-indolyl)propionic acid', 'AKOS000118922', 'AKOS016038053', 'CS-W013196', 'HY-W012480', 'NSC-122286', 'SB14995', 'SB14996', 'SB14997', 'SDCCGMLS-0066645.P001', 'alpha-amino-beta-3-indolepropionic acid', 'CAS-54-12-6', 'NCGC00015994-02', 'NCGC00015994-03', 'NCGC00015994-04', 'NCGC00015994-05', 'NCGC00015994-06', 'NCGC00015994-09', 'NCGC00015994-10', 'NCGC00015994-12', 'NCGC00094805-01', 'NCGC00094805-02', 'NCGC00094805-03', 'NCGC00094805-04', 'NCGC00260339-01', '2-amino-3-(1H-indol-3-yl)propanoicacid', 'AC-24066', 'AS-11002', 'BP-12575', 'NCI60_000685', 'SY010557', 'SY011477', 'SY012692', 'SBI-0051549.P002', '2-azanyl-3-(1H-indol-3-yl)propanoic acid', '2-amino-3-(1H-indol-3-yl)-propionic acid', 'alpha-Amino-beta-(3-indolyl)-propionic acid', 'AM20060836', 'DL-Tryptophan, puriss., >=99.0% (NT)', 'FT-0625525', 'FT-0625625', 'FT-0627592', 'FT-0675718', 'FT-0675719', 'NS00078848', 'T0540', 'EN300-18165', 'VU0243366-4', 'C00806', 'D70570', 'DL-Tryptophan, Vetec(TM) reagent grade, 98%', 'T-8310', 'T-8320', 'T-8321', '(+/-)-2-AMINO-3-INDOLYLPROPANOIC ACID', 'AB00052121-04', 'A829974', 'L023952', 'J-019428', 'SR-01000597138-1', 'SR-01000597138-2', 'SR-01000597138-3', '5D88F09F-FA0E-488B-BEC6-DDDC859A7A29', 'BRD-A07106394-001-02-5', 'Q27103394', 'Q27115092', 'Z57248626', 'F3145-2942', 'InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15', 'l-tryptophan-d3', 'MFCD00005647', 'MFCD00064340', 'L-Tryptophan-[2,3,3-d3]', 'MIT-461', 'ALBB-007460', 'BBL004467', 'STK029637', 'DB-002704', '(+-)-2-Amino-3-(3-indolyl)propionic Acid', '(±)-Tryptophan', 'DL-Tryptophan', 'DL-Tryptophan', '54-12-6']	204.089878	0.6391699999999996	both	mcebio	pluskal_mce_1D2_I1_id
DDIZAANNODHTRB-UHFFFAOYSA-N	DDIZAANNODHTRB	COC(=O)c1ccc(OC)cc1	COC(=O)c1ccc(OC)cc1	METHYL 4-METHOXYBENZOATE	['METHYL 4-METHOXYBENZOATE', '121-98-2', 'Methyl p-anisate', 'Methyl anisate', 'Methyl p-methoxybenzoate', 'Benzoic acid, 4-methoxy-, methyl ester', '4-Methoxybenzoic acid methyl ester', 'p-Anisic acid, methyl ester', 'Methyl 4-Anisate', 'p-Methoxybenzoic acid methyl ester', 'p-Anisic acid methyl ester', 'FEMA No. 2679', 'Benzoic acid, p-methoxy-, methyl ester', '4-methoxy methylbenzoate', 'CHEMBL1762668', 'DTXSID7047645', 'CHEBI:86903', 'NSC7324', '2MFL7873W9', '4-methoxy-benzoic acid methyl ester', 'NSC-7324', 'Methyl ester of p-Methoxybenzoic acid', 'MFCD00008437', 'methyl4-methoxybenzoate', 'NSC 7324', 'methyl P-methoxy benzoate', 'EINECS 204-513-2', 'anisate', 'BRN 2208571', 'UNII-2MFL7873W9', 'AI3-00229', 'Methyl-p-anisate', 'FEMA 2679', 'Methyl p-anisate, 99%', 'bmse010016', 'WLN: 1OVR DO1', 'METHYL ANISATE [FHFI]', 'SCHEMBL231243', 'F1335-0002', 'METHYL-4-METHOXYBENZOATE', 'DTXCID5027645', 'Methyl p-anisate, >=99%, FG', 'Tox21_302682', 'AC7521', 'BDBM50340087', 'STK041805', 'AKOS000501135', 'AC-7084', 'CS-W016058', 'HY-W015342', 'NCGC00256751-01', 'CAS-121-98-2', 'DS-13900', 'SY003911', 'Methyl p-anisate, >=99% (capillary GC)', 'DB-012814', 'A1125', 'AM20050128', 'NS00012845', 'EN300-107567', 'AQ-917/40232598', 'METHYL SALICYLATE IMPURITY D [EP IMPURITY]', 'Q6823933', 'W-108443', 'Z19787338', 'InChI=1/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H', 'METHYL PARA-ANISATE', '4-Methoxybenzoic acid methyl', 'NSC7324NSC 7324', 'FT-0628647', 'FT-0671960', 'METHYL 4-METHOXYBENZOATE', 'Methyl anisate', '121-98-2']	166.062994	0.96468	missing	mcebio	pluskal_mce_1D2_I1_id
QAFBDRSXXHEXGB-UHFFFAOYSA-N	QAFBDRSXXHEXGB	O=C(O)Cn1ccnc1	O=C(O)Cn1ccnc1	22884-10-2	['22884-10-2', 'Imidazol-1-yl-acetic acid', '2-(1H-Imidazol-1-Yl)Acetic Acid', '1H-imidazole-1-acetic acid', '1H-imidazol-1-ylacetic acid', 'Imidazole-1-acetic acid', 'imidazol-1-ylacetic acid', '2-imidazol-1-ylacetic acid', '1-Imidazoleacetic Acid', '2-(1-Imidazolyl)acetic Acid', '1-Imidazolylacetic acid', 'CHEBI:70801', 'MFCD01721800', '2-(imidazol-1-yl)acetic acid', 'CHEMBL297390', 'WHC1J1G932', '(1-Imidazolyl)acetic Acid', '(1h-imidazol-1-yl)acetic acid', '[1H-imidazol-1-yl]acetic acid', '1-(Carboxymethyl)imidazole', 'UNII-WHC1J1G932', 'imidazole-1-yl-acetic acid', 'SCHEMBL77978', '2-(N-Imidazolyl)acetic Acid', 'MLS000074022', '1H-imidazole-1-ylacetic acid', 'QAFBDRSXXHEXGB-UHFFFAOYSA-', 'DTXSID20177425', '(1H-Imidazol-1-yl)-acetic acid', 'HMS1684C18', 'HMS2349E08', '2-(1H-Imidazol-1-Yl)AceticAcid', '2-(3H-imidazol-4-yl)acetic acid', 'BDBM50026406', 'AKOS000137844', 'AB09874', 'CS-W011164', 'HY-W010448', 'RS-0402', '1H-Imidazol-1-ylacetic acid, AldrichCPR', 'AC-20545', 'BP-11530', 'SMR000013538', 'SY003214', 'AM20090233', 'I0670', 'NS00027286', 'EN300-57904', 'A24846', 'AB00419076-07', 'AB00419076-09', 'J-014887', 'J-521520', 'Q27139105', 'Z57396183', 'F8881-7832', 'ZOLEDRONIC ACID MONOHYDRATE IMPURITY D [EP IMPURITY]', 'Imidazol-1-yl-essigsaeure, 1H-Imidazole-1-acetic Acid, Imidazole-1-acetic Acid', 'InChI=1/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)', 'imidazol-1-yl acetic acid', '1h-imidazolylacetic acid hcl', '2-(imidazole-1-yl)-acetic acid', 'ALBB-000273', 'BBL001468', 'STK260846', '2-imidazol-1-ylacetic acid,hydrochloride', '3-(Carboxylatomethyl)-1H-imidazole-3-ium', 'DB-019366', 'BB 0240486', 'FT-0638263', 'FT-0670304', 'EC-000.1971', '22884-10-2', 'Imidazol-1-yl-acetic acid', '22884-10-2']	126.042927	-0.0322999999999999	positive	mcebio	pluskal_mce_1D2_I1_id
LKVFCSWBKOVHAH-UHFFFAOYSA-N	LKVFCSWBKOVHAH	CCOc1ccc(O)cc1	CCOc1ccc(O)cc1	4-Ethoxyphenol	"['4-Ethoxyphenol', '622-62-8', 'P-ETHOXYPHENOL', 'Phenol, 4-ethoxy-', 'Hydroquinone monoethyl ether', 'p-Hydroxyphenetole', '4-Ethyloxyphenol', 'Phenol, p-ethoxy-', '4-ethoxy-phenol', '1-Ethoxy-4-hydroxybenzene', 'Ethoxyphenol, p-', 'FEMA No. 3695', '4-Ethoxyphenole', 'NSC 9885', ""Ether monoethylique de l'hydroquinone"", 'MFCD00002334', 'DTXSID3044251', 'NSC-9885', '605352N8AQ', '4-Ethoxyphenol, 99%', '4-Hydroxyphenetole', 'EINECS 210-748-1', 'hydroquinone monoethylether', 'BRN 1907114', 'p-ethoxylphenol', 'p-ethoxy-phenol', 'para-ethoxyphenol', '4-ethoxy phenol', 'UNII-605352N8AQ', ""Ether monoethylique de l'hydroquinone [French]"", '4-(ethyloxy)phenol', 'HYDROQUINONE MONO ETHYL ETHER', 'hydroquinone ethyl ether', 'SCHEMBL28520', '4-06-00-05719 (Beilstein Handbook Reference)', 'CHEMBL225153', 'DTXCID1024251', 'FEMA 3695', 'NSC9885', 'CHEBI:179262', '4-Ethoxyphenol, analytical standard', 'Tox21_302684', 'STK078066', 'AKOS000120913', 'CS-W016502', 'DS-8026', 'HY-W015786', 'NCGC00256790-01', 'CAS-622-62-8', 'PD158327', 'SY015677', 'HYDROQUINONE MONOETHYL ETHER [FHFI]', 'DB-028862', 'A3598', 'E0216', 'NS00021260', 'EN300-17907', 'A833686', 'W-105024', 'Q27263168', 'Z57073756', 'F0001-1662', 'Hydroquinone monoethylether 100 microg/mL in Acetonitrile', 'InChI=1/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H', '29692-57-7', 'FT-0618388', '4-Ethoxyphenol', '4-Ethoxyphenol', '622-62-8']"	138.06808	0.86608	missing	mcebio	pluskal_mce_1D2_I1_id
JYJTVFIEFKZWCJ-UHFFFAOYSA-N	JYJTVFIEFKZWCJ	CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31	CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31	nadifloxacin	['nadifloxacin', '124858-35-1', 'jinofloxacin', 'OPC-7251', 'Acuatim', 'Nadixa', 'Nadifloxacine', 'Opc 7251', 'NDFX', 'CHEBI:31889', 'OPC7251', '6CL9Y5YZEQ', 'NSC-759622', 'DTXSID5046483', 'S-Nadifloxacin', 'MFCD00865081', '9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid', 'NCGC00164620-01', 'Nadifloxacino', 'Nadifloxacinum', '1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-', '7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid', '9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid', 'DTXCID3026483', 'Nadifloxacine [INN-French]', 'Nadifloxacinum [INN-Latin]', 'Nadifloxacino [INN-Spanish]', '1H,5H-Benzo(ij)quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-', '7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid', 'CCRIS 4066', 'CAS-124858-35-1', 'SR-05000001516', 'UNII-6CL9Y5YZEQ', 'Nadoxin', 'Nadifloxacin [INN:BAN:JAN]', 'Acuatim (TN)', 'Nadifloxacin (JAN/INN)', 'NADIFLOXACIN [MI]', 'NADIFLOXACIN [INN]', 'NADIFLOXACIN [JAN]', 'SCHEMBL36593', 'NADIFLOXACIN [MART.]', '1H,5H-Benzo(ij)quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-, (+-)-', 'MLS002154166', 'NADIFLOXACIN [WHO-DD]', 'CHEMBL363449', 'GTPL12919', 'JYJTVFIEFKZWCJ-UHFFFAOYSA-N', 'HMS2090D11', 'HMS2098O22', 'HMS2233D22', 'HMS3373H17', 'HMS3651J22', 'HMS3715O22', 'Pharmakon1600-01502312', 'BCP05205', 'HY-B0506', 'Tox21_112239', 'BDBM50475222', 'NSC759622', 's3105', 'AKOS015895271', 'Tox21_112239_1', 'AC-4283', 'BCP9000975', 'CCG-213817', 'DB12447', 'KS-1210', 'NSC 759622', 'SB17161', 'NCGC00164620-02', '(+-)-9-Fluoro-6,7-dihydro-8-(4-hydroxypiperidino)-5-methyl-1-oxo-1H,5H-benzo(ij)quinolizine-2-carboxylic acid', '9-Fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic Acid', 'SMR001233465', 'SY053145', 'SY343606', 'FT-0631118', 'N0931', 'NS00002824', 'SW199586-2', 'D01147', 'AB00918517-07', 'AB00918517_08', 'AB00918517_09', 'Q426605', 'J-005176', 'SR-05000001516-1', 'SR-05000001516-3', '(+/-)-9-FLUORO-6,7-DIHYDRO-8-(4-HYDROXYPIPERIDINO)-5-METHYL-1-OXO-1H,5H-BENZO(IJ)QUINOLIZINE-2-CARBOXYLIC ACID', '(S)-9-Fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidyl)-5-methyl-1-oxo-1H,5H-benzo[i,j]quinolizine-2-carboxylic Acid', '1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-, (+/-)-', '8-(4-hydroxy-1-piperidyl)-9-fluoro-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid', '9-Fluoro-6,7-dihydro-8-(4-hydroxypiperidino)-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid', '9-Fluoro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic Acid', '9-Fluoro-8-(4-hydroxy-1-piperidyl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic Acid', '9-fluoro-8-(4-hydroxy-1-piperidyl)-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid', '9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylicacid', 'DB-041783', '1H,5H-BENZO(IJ)QUINOLIZINE-2-CARBOXYLIC ACID, 9-FLUORO-6,7-DIHYDRO-8-(4-HYDROXY-1-PIPERIDINYL)-5-METHYL-1-OXO-, (+/-)-', '8-Fluoro-5,6-dihydro-7-(4-hydroxypiperidino)-4-methyl-1-oxo-4H-3a-aza-1H-phenalene-2-carboxylic acid', '81962-84-7', 'nadifloxacin', 'Nadifloxacin', '124858-35-1']	360.148535	2.28854	both	mcebio	pluskal_mce_1D2_I1_id
IENZQIKPVFGBNW-UHFFFAOYSA-N	IENZQIKPVFGBNW	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1	prazosin	['prazosin', '19216-56-9', 'Furazosin', 'Prazosine', 'Prazosinum', 'Prazosina', 'Prazocin', 'Prazosine [INN-French]', 'Prazosinum [INN-Latin]', 'Prazosina [INN-Spanish]', '[3H]-Prazosin', '2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine', 'EINECS 242-885-8', 'UNII-XM03YJ541D', 'Prazosin (INN)', '(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(furan-2-yl)methanone', 'BRN 0768345', 'Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-furanyl-', 'CHEBI:8364', 'XM03YJ541D', 'DTXSID4049082', 'CHEMBL2', 'Quinazoline, 4-amino-6,7-dimethoxy-2-(4-(2-furoyl)piperazin-1-yl)-', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone', 'Minipress (TN)', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)-', '4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazinyl 2-furyl ketone', 'CP-122991', 'DTXCID0029008', '2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine', '5-25-13-00365 (Beilstein Handbook Reference)', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)-', '[3H]prazosin', 'NCGC00016740-13', 'Lentopres', 'PRAZOSIN [INN]', 'Prazosine (INN-French)', 'Prazosinum (INN-Latin)', 'Prazosina (INN-Spanish)', 'Prazosin [INN:BAN]', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](furan-2-yl)methanone', '2-[4-(Furan-2-Ylcarbonyl)piperazin-1-Yl]-6,7-Dimethoxyquinazolin-4-Amine', '2-{4-[(furan-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine', '1-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)-4-(FURAN-2-YLCARBONYL)PIPERAZINE', 'CAS-19216-56-9', '2-(4-(2-furoyl)piperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine', '2-[4-(2-Furoyl)piperazin-1-yl]-4-amino-6,7-dimethoxyquinazoline', 'TNP00312', '[3H]-Furazosin', '[3H]-Minipress', '[3H]-Pratsiol', 'Spectrum_000822', 'Tocris-0623', 'CP-12299', 'PRAZOSIN [MI]', 'PRAZOSIN [VANDF]', 'Prestwick0_000947', 'Prestwick1_000947', 'Prestwick2_000947', 'Prestwick3_000947', 'Spectrum2_001289', 'Spectrum3_000551', 'Spectrum4_000483', 'Spectrum5_001365', 'PRAZOSIN [WHO-DD]', '[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone', 'Oprea1_314778', 'SCHEMBL26524', 'BSPBio_000914', 'BSPBio_001036', 'BSPBio_002221', 'GTPL503', 'KBioGR_000376', 'KBioGR_000965', 'KBioSS_000376', 'KBioSS_001302', 'MLS006011888', 'DivK1c_000375', 'SPBio_001297', 'SPBio_003073', 'BPBio1_001006', 'GTPL5385', 'TERAZOSIN HCL IMPURITY K', 'BCBcMAP01_000227', 'BDBM29568', 'KBio1_000375', 'KBio2_000376', 'KBio2_001302', 'KBio2_002944', 'KBio2_003870', 'KBio2_005512', 'KBio2_006438', 'KBio3_000731', 'KBio3_000732', 'KBio3_001721', 'C02CA01', 'NINDS_000375', 'PRAZOSIN, Prazosin Hydrochloride', 'Bio1_000365', 'Bio1_000854', 'Bio1_001343', 'Bio2_000358', 'Bio2_000838', 'HMS1362D17', 'HMS1792D17', 'HMS1990D17', 'HMS2089G09', 'HMS3403D17', 'HMS3886H03', 'BCP14556', 'HY-B0193', 'Tox21_113646', 'BBL028799', 's5780', 'STK301545', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl) piperazine', '2-[4-(furan-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine', 'AKOS000310009', 'Tox21_113646_1', 'AF-0052', 'DB00457', 'SB17351', 'SDCCGSBI-0051487.P004', '(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)-piperazin-1-yl)(furan-2-yl)methanone', 'IDI1_000375', 'IDI1_002113', 'SMP1_000063', 'NCGC00016740-01', 'NCGC00016740-02', 'NCGC00016740-03', 'NCGC00016740-04', 'NCGC00016740-05', 'NCGC00016740-06', 'NCGC00016740-07', 'NCGC00016740-08', 'NCGC00016740-09', 'NCGC00016740-10', 'NCGC00016740-11', 'NCGC00016740-12', 'NCGC00016740-14', 'NCGC00016740-15', 'NCGC00016740-18', 'NCGC00016740-19', 'NCGC00016740-33', 'NCGC00024324-02', 'NCGC00024324-04', 'NCGC00024324-05', 'NCGC00024324-06', 'NCGC00024324-07', 'NCGC00024324-08', 'NCGC00024324-09', 'NCGC00024324-10', 'NCI60_002417', 'SMR001550197', 'SBI-0051487.P003', 'CAS-19237-84-4', 'DB-044783', 'AB00053528', 'NS00006462', 'C07368', 'D08411', 'EN300-229477', 'AB00053528-19', 'AB00053528_20', 'AB00053528_21', 'L000666', 'Q425296', 'W-107722', 'BRD-K49111258-001-02-8', 'BRD-K49111258-003-05-7', 'BRD-K49111258-003-16-4', 'Z275127478', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)piperazine', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)4-(2-furoyl)piperazine', '2-[4-(2-Furoyl)-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine #', '6,7-dimethoxy-4-amino-2-[4-(2-furoyl)piperazin-1-yl]quinazoline', 'TERAZOSIN HYDROCHLORIDE DIHYDRATE IMPURITY K [EP IMPURITY]', '2-(4-(2-FUROYL)-1-PIPERAZINYL)-6,7-DIMETHOXY-4-QUINAZOLINAMINE', '[4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](2-furyl)methanone', '[4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)PIPERAZINO](2-FURYL)METHANONE', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-furan-2-ylmethanone', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)- (9CI)', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)- (8CI)', 'XRA', 'HSDB 3298', 'Hypovase', 'FT-0630457', 'FT-0674003', '19237-84-4', 'Prazosin (hydrochloride)', 'Prazosin hydrochloride', 'Prazosin HCl', 'Minipress', 'Vasoflex', 'Peripress', 'Furazosin hydrochloride', 'Minipress Xl', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine hydrochloride', 'CP-12299-1', 'MFCD00058177', 'CP-12,299-1', '(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(furan-2-yl)methanone hydrochloride', 'PRAZOSINHYDROCHLORIDE', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)piperazine monohydrochloride', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride', 'MLS000028454', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)-, monohydrochloride', 'NSC-292810', 'X0Z7454B90', 'Deprazolin', 'Hypovasole', 'Pratsiol', 'Sinetens', 'SMR000058384', '19237-84-4 (HCl)', '2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline hydrochloride', '2-{4-[(furan-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine hydrochloride', 'CHEBI:8365', 'Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-furanyl-, hydrochloride (1:1)', 'C19H21N5O4.HCl', 'NSC 292810', 'Prazosin clorhidrato [Spanish]', 'prazosine hydrochloride', 'SR-01000003052', 'EINECS 242-903-4', 'UNII-X0Z7454B90', 'Pressin and Hypovase', 'Prazosin hydrochloride [USAN:USP:JAN]', 'Prazosin hydrochloride;', 'Opera_ID_370', 'CHEMBL1558', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)-, monohydrochloride', 'SCHEMBL41257', 'MLS001148201', 'MLS001333696', 'MLS002153280', 'MLS002222304', 'SPECTRUM1500495', 'Prazosin HCl (Furazosin HCl)', 'piperazin-1-yl)(furan-2-yl)', 'HY-B0193A', 'DTXSID50172822', 'HMS1570N16', 'HMS1920J10', 'Pharmakon1600-01500495', 'PRAZOSIN HYDROCHLORIDE [MI]', 'BCP13643', 'Prazosin hydrochloride (JP17/USP)', 'PRAZOSIN HYDROCHLORIDE [JAN]', 'Tox21_501002', 'AC-699', 'CCG-39227', 'HB2767', 'NSC292810', 'NSC757286', 'PRAZOSIN HYDROCHLORIDE [HSDB]', 'PRAZOSIN HYDROCHLORIDE [USAN]', 's1424', 'PRAZOSIN HYDROCHLORIDE [VANDF]', 'AKOS015895394', 'PRAZOSIN HYDROCHLORIDE [MART.]', 'AF-0012', 'LP01002', 'NSC-757286', 'PRAZOSIN HYDROCHLORIDE [USP-RS]', 'PRAZOSIN HYDROCHLORIDE [WHO-DD]', 'SB17352', 'Prazosin hydrochloride, >=99% (TLC)', 'Quinazoline, 4-amino-6,7-dimethoxy-2-(4-(2-furoyl)piperazin-1-yl)-, hydrochloride', 'NCGC00094296-01', 'NCGC00094296-02', 'NCGC00094296-03', 'NCGC00094296-04', 'NCGC00094296-05', 'NCGC00261687-01', 'BA164294', 'DB-044795', 'PRAZOSIN HYDROCHLORIDE [EP IMPURITY]', 'PRAZOSIN HYDROCHLORIDE [ORANGE BOOK]', 'EU-0101002', 'P0938', 'PRAZOSIN HYDROCHLORIDE [EP MONOGRAPH]', 'PRAZOSIN HYDROCHLORIDE [USP MONOGRAPH]', 'D00609', 'H11453', 'MINIZIDE COMPONENT PRAZOSIN HYDROCHLORIDE', 'EN300-7388587', 'PRAZOSIN HYDROCHLORIDE COMPONENT OF MINIZIDE', 'SR-01000003052-2', 'SR-01000003052-8', 'W-107719', 'Q27108060', 'Piperazine,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)-, monohydrochloride', 'Prazosin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Prazosin hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1-(4-Amino-6,7-dimethoxy-2-quinazol inyl)-4-(2-furanylcarbonyl)piperazine hydrochloride', '2-[4-(furan-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine hydrochloride', 'Piperazine,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)-, monohydrochloride', 'prazosin', 'Prazosin (hydrochloride)', '19237-84-4']	383.159354	-0.3845699999999983	positive	mcebio	pluskal_mce_1D2_I1_id
DZTHIGRZJZPRDV-LBPRGKRZSA-N	DZTHIGRZJZPRDV	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N-Acetyl-L-tryptophan	['N-Acetyl-L-tryptophan', '1218-34-4', 'Ac-Trp-OH', 'Acetyl-L-tryptophan', 'L-Tryptophan, N-acetyl-', 'acetyltryptophan', 'Acetyl-L-trp', '(S)-N-Acetyltryptophan', '(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid', 'AC-Try', 'L-ACETYLTRYPTOPHAN', 'TRYPTOPHAN, N-ACETYL-, L-', '(S)-2-Acetamido-3-(1H-indol-3-yl)propanoic acid', 'NSC 90726', 'CHEMBL54170', 'U9264T8OAE', 'CHEBI:74640', 'MFCD00065976', 'n-acetyl-l-tryptophanate', 'N-acetyl tryptophan', 'N-Acetyl-Trp-OH', 'Acetyl tryptophan', 'acetyltryptophanate', 'Acetyltryptophan, L-', 'UNII-U9264T8OAE', 'NSC-90726', 'Ac-Trp', 'Tryptophan, acetyl', 'N-acetyl-tryptophan', 'EINECS 214-935-9', 'Spectrum_000959', '2-Acetylamino-3-(1H-indol-3-yl)-propionic acid', 'Spectrum2_001348', 'Spectrum3_001396', 'Spectrum4_000551', 'Spectrum5_001350', 'N-|A-Acetyl-L-Tryptophan', 'SCHEMBL57141', 'BSPBio_003012', 'KBioGR_001241', 'KBioSS_001439', 'DivK1c_000385', 'SPECTRUM1500702', 'SPBio_001535', 'HMS501D07', 'KBio1_000385', 'KBio2_001439', 'KBio2_004007', 'KBio2_006575', 'KBio3_002232', 'DTXSID10883669', 'NINDS_000385', 'HMS1921E12', 'BDBM50043821', 'CCG-39286', 'FD3078', 'AKOS010397427', 'AKOS015837748', 'AM82275', 'CS-W012694', 'HY-W011978', 'IDI1_000385', 'NCGC00094838-01', 'NCGC00094838-02', 'NCGC00094838-03', 'AS-57887', 'A0121', 'NS00081448', 'A-1820', 'EN300-263728', 'J-300263', '(S)-2-Acetylamino-3-(1H-indol-3-yl)-propionic acid', 'Q27144794', 'Z98653227', '38435FC5-4D99-4E9C-A55B-099BA6C5197C', 'N-Acetyltryptophan, European Pharmacopoeia (EP) Reference Standard', 'N-Acetyl-L-tryptophan, Pharmaceutical Secondary Standard; Certified Reference Material', 'N-Acetyltryptophan', 'ACT07149', 'N-Acetyl-L-tryptophan', 'N-Acetyl-L-tryptophan', '1218-34-4']	246.100442	0.8165699999999998	both	mcebio	pluskal_mce_1D2_I1_id
MVOYJPOZRLFTCP-UHFFFAOYSA-N	MVOYJPOZRLFTCP	Cn1c(=O)[nH]c2c([nH]cn2)c1=O	Cn1c(=O)[nH]c2c([nH]cn2)c1=O	1-Methylxanthine	['1-Methylxanthine', '6136-37-4', '1-Methyl-1H-purine-2,6(3H,7H)-dione', '1-Methyl-3,7-dihydro-purine-2,6-dione', '1-methyl xanthine', 'Xanthine, 1-methyl-', '1-methyl-3,7-dihydropurine-2,6-dione', '1-methyl-7H-xanthine', '2,6-Dihydroxy-1-methylpurine', '1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-', 'MFCD00005561', '7EE8WCA32U', 'CHEMBL1250', 'CHEBI:68444', '1-Methylxanthine-13C4,15N3', '1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '1173018-69-3', 'SMR000857247', 'CCRIS 5816', 'EINECS 228-108-5', 'UNII-7EE8WCA32U', '3,7-Dihydro-1-methyl-1H-purine-2,6-dione', '1-methyl-3,9-dihydropurine-2,6-dione', 'Spectrum_000233', 'SpecPlus_000793', 'Spectrum2_001195', 'Spectrum3_001714', 'Spectrum4_001810', 'Spectrum5_000519', '1-Methylxanthine, 98%', '1-Methyl-3,7-dihydro-1H-purine-2,6-dione', '1-methylpurine-2,6-diol', 'Oprea1_807160', 'SCHEMBL10996', 'BSPBio_003328', 'KBioGR_002423', 'KBioSS_000713', 'MLS001333143', 'MLS001333144', 'DivK1c_006889', 'SPECTRUM2300329', 'SPBio_001269', 'SCHEMBL9467551', 'SCHEMBL12037451', 'BDBM82020', 'KBio1_001833', 'KBio2_000713', 'KBio2_003281', 'KBio2_005849', 'KBio3_002548', 'DTXSID30210271', 'HMS2233F07', 'HMS3371B10', 'AMY15683', 'CAS_80220', 'CCG-38576', 'NSC_80220', '6-hydroxy-1-methyl-7H-purin-2-one', 'AKOS006229655', 'AKOS015919510', 'CS-W008449', 'GS-3924', 'HY-W008449', 'SDCCGMLS-0066848.P001', '1-Methylxanthine, >=97.0% (HPLC)', 'NCGC00095783-01', '1-Methyl-3,9-dihydro-purine-2,6-dione', 'AC-28113', 'PD094025', 'SY021722', 'DB-025633', 'M2432', 'NS00004577', 'EN300-157358', '1-Methyl-3,7-dihydro-1H-purine-2,6-dione #', 'Q27136943', '1H-PURINE-2,6-DIONE, 3,9-DIHYDRO-1-METHYL-', 'Z1741978160', '1-Methyl-3,9-dihydro-purine-2,6-dione(1-methyl xanthine)', '1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-;1-Methyl-3,7-dihydro-1H-purine-2,6-dione', '1H-Purine-2,6-dione, 3,7-dihydro-1-methyl;1-Methyl-3,7-dihydro-1H-purine-2,6-dione;3,7-dihydro-1-methyl-1H-purine-2,6-dione', '1-Methyl-1H-purine-2,6-diol', 'FT-0635988', 'FT-0672369', '1-Methylxanthine', '1-Methylxanthine', '6136-37-4']	166.049075	0.3212599999999997	both	mcebio	pluskal_mce_1D2_I2_id
JODRRPJMQDFCBJ-UHFFFAOYSA-N	JODRRPJMQDFCBJ	Cc1cc(O)c(C=O)cc1	Cc1cc(O)c(C=O)cc1	2-Hydroxy-4-methylbenzaldehyde	['2-Hydroxy-4-methylbenzaldehyde', '698-27-1', '4-Methylsalicylaldehyde', 'BENZALDEHYDE, 2-HYDROXY-4-METHYL-', '2,4-Cresotaldehyde', '4-Methyl-2-hydroxybenzaldehyde', '2-Formyl-5-methylphenol', '2-Hydroxy-4-methyl-benzaldehyde', 'm-Homosalicylaldehyde', '4-Methylsalicyclic aldehyde', 'FEMA No. 3697', 'MFCD00799550', '9N0S26G61J', 'Homosalicylaldehyde, m-', '4-Methyl salicylaldehyde', 'UNII-9N0S26G61J', 'EINECS 211-813-7', 'm-Cresol-6-aldehyde', '4-methyl-salicylaldehyde', 'SCHEMBL225766', '2-hydroxy 4-methyl benzaldehyde', 'DTXSID2074407', 'FEMA 3697', 'CHEBI:178982', 'CL8286', 'AKOS000112538', '2-Hydroxy-4-methylbenzenecarboxaldehyde', 'AM84040', 'CS-W007888', 'HY-W007888', '2-Hydroxy-4-methylbenzaldehyde, >=98%', 'BP-12466', 'DS-11894', 'PD158256', 'SY050636', 'A9235', 'M2431', 'NS00022709', 'EN300-83165', '2-HYDROXY-4-METHYL BENZALDEHYDE [FHFI]', 'J-509636', '2-Hydroxy-4-methylbenzaldehyde;4-methylsalicylaldehyde', 'Q15634117', 'Z1203159482', 'ACT03504', 'FT-0632836', '2-Hydroxy-4-methylbenzaldehyde', '2-Hydroxy-4-methylbenzaldehyde', '698-27-1']	136.052429	0.94129	missing	mcebio	pluskal_mce_1D2_I2_id
RPUSRLKKXPQSGP-UHFFFAOYSA-N	RPUSRLKKXPQSGP	COC(=O)CCc1ccccc1	COC(=O)CCc1ccccc1	Methyl 3-phenylpropionate	['Methyl 3-phenylpropionate', '103-25-3', 'Methyl 3-phenylpropanoate', 'Methyl hydrocinnamate', 'Benzenepropanoic acid, methyl ester', '3-Phenylpropionic Acid Methyl Ester', 'Methyl benzenepropanoate', 'Hydrocinnamic acid, methyl ester', '3-Phenylpropanoic acid methyl ester', 'Methyl dihydrocinnamate', 'Methyl beta-phenylpropionate', 'METHYL PHENYLPROPIONATE', 'FEMA No. 2741', 'MFCD00017209', 'beta-Phenylpropionic acid methyl ester', 'Methyl .beta.-phenylpropionate', 'CHEBI:89875', '111LC1GI10', 'NSC-10128', '.beta.-Phenylpropionic acid methyl ester', 'UNII-111LC1GI10', 'EINECS 203-092-2', 'NSC 10128', 'Dihydromethyl cinnamate', 'Methyl3-phenylpropionate', 'EthylN-cyanoethanimideate', 'AI3-02453', 'Methyl beta -phenylpropionate', 'SCHEMBL168711', 'Methyl (3-phenyI) propanoate', 'CHEMBL2252087', 'dihydrocinnamic acid methyl ester', 'DTXSID2059271', 'FEMA 2741', 'METHYL-3-PHENYLPROPIONATE', 'benzenepropanoic acid methyl ester', 'NSC10128', '3-phenyl-propanoic acid methyl ester', '3-phenyl-propionic acid methyl ester', 'AC8659', 'LMFA07010951', 'NSC404188', '3-Phenylpropionic Acid, Methyl Ester', 'AKOS000295897', 'beta -phenylpropionic acid methyl ester', 'CS-W007828', 'GS-3019', 'HY-W007828', 'NSC-404188', 'Hydrocinnamic acid, methyl ester (8CI)', 'METHYL 3-PHENYLPROPIONATE [FHFI]', 'Methyl esterof beta -phenylpropionic acid', 'SY017877', '3-phenylbutanoate;Methyl 3-phenylpropionate', 'DB-014868', 'Methyl ester of .beta.-Phenylpropionic acid', 'M1786', 'NS00012984', 'EN300-84976', 'A800697', 'J-513062', 'Q27162059', 'Z18264384', 'Methyl 3-Phenylpropionate(3-Phenylpropionic Acid Methyl Ester)', 'Methyl 3-?Phenylpropionate(3-Phenylpropionic Acid Methyl Ester)', '3-Phenylpropionic acid methyl', 'FT-0616348', 'Methyl 3-phenylpropionate', 'Methyl 3-phenylpropanoate', '103-25-3']	164.08373	1.73749	missing	mcebio	pluskal_mce_1D2_I2_id
RMMXLENWKUUMAY-UHFFFAOYSA-N	RMMXLENWKUUMAY	CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	Telmisartan	"['Telmisartan', '144701-48-4', 'Micardis', 'Pritor', 'Kinzalmono', 'BIBR 277', 'Semintra', 'tolura', ""4'-((1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzo[d]imidazol]-3'-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid"", 'BIBR-277', 'BIBR 277SE', 'Telmisartan Teva', 'Telmisartan Actavis', 'Telmisartan [INN]', 'Tazlok', 'Kinzal/Pritor', 'BIBR-277-SE', 'C33H30N4O2', 'BIBR-277SE', 'BIBR 277 SE', 'Telmisartar', 'Telsite', 'Telday', 'Bay 68-9291', 'UNII-U5SYW473RQ', ""4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid"", 'U5SYW473RQ', 'BIBR-277 SE', 'CHEBI:9434', 'DTXSID8023636', 'HSDB 7590', 'C09CA07', 'MFCD00918125', ""4'-((4-Methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid"", 'BAY68-9291', 'CHEMBL1017', 'TELMISARTAN TEVA PHARMA', '2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid', 'DTXCID803636', ""[1,1'-Biphenyl]-2-carboxylic acid, 4'-[(1,4'-dimethyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-"", ""4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid"", 'ONDUARP COMPONENT TELMISARTAN', 'Telmisartan [USAN:USP:INN:BAN]', 'TWYNSTA COMPONENT TELMISARTAN', 'TOLUCOMBI COMPONENT TELMISARTAN', 'KINZALKOMB COMPONENT TELMISARTAN', 'NSC 759811', 'PRITORPLUS COMPONENT TELMISARTAN', ""(1,1'-Biphenyl)-2-carboxylic acid, 4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-"", 'TELMISARTAN COMPONENT OF ONDUARP', 'TELMISARTAN COMPONENT OF TWYNSTA', 'MICARDISPLUS COMPONENT TELMISARTAN', 'NCGC00095150-01', 'MICARDIS HCT COMPONENT TELMISARTAN', 'TELMISARTAN COMPONENT OF TOLUCOMBI', 'Targit', 'TELMISARTAN COMPONENT OF KINZALKOMB', 'TELMISARTAN COMPONENT OF PRITORPLUS', 'TELMISARTAN COMPONENT OF MICARDIPLUS', 'TELMISARTAN COMPONENT OF MICARDISPLUS', 'TELMISARTAN (MART.)', 'TELMISARTAN [MART.]', 'TELMISARTAN (USP-RS)', 'TELMISARTAN [USP-RS]', '2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid', '2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid', ""4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid"", 'TELMISARTAN (EP IMPURITY)', 'TELMISARTAN [EP IMPURITY]', 'TELMISARTAN (EP MONOGRAPH)', 'TELMISARTAN [EP MONOGRAPH]', 'Kinzal', 'TELMISARTAN (USP MONOGRAPH)', 'TELMISARTAN [USP MONOGRAPH]', 'Telmisartan (USAN:USP:INN:BAN)', 'TELMISARTAN (EMA EPAR VETERINARY)', 'TELMISARTAN [EMA EPAR VETERINARY]', 'Micardis (TN)', ""4'-((1,7'-DIMETHYL-2'-PROPYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-2-CARBOXYLIC ACID"", ""4'-(1,7'-DIMETHYL-2'-PROPYL-1H-[2,5']BIBENZOIMIDAZOLYL-3'-YLMETHYL)-BIPHENYL-2-CARBOXYLIC ACID"", 'SMR000466326', 'CAS-144701-48-4', 'SR-01000759355', 'telmisartanum', 'Telmisartana', ""4'-[(1,4'-dimethyl-2'-propyl[2,6'-bi-1h-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid"", ""4'-[[4-METHYL-6-(1-METHYL-2-BENZIMIDAZOLYL)-2-PROPYL-1-BENZIMIDAZOLYL]METHYL]-2-BIPHENYLCARBOXYLIC ACID"", 'Telmisartan- Bio-X', 'YM-086', 'Telmisartan (Micardis)', 'CPD000466326', 'TELMISARTAN [MI]', 'Spectrum2_001976', 'Spectrum3_001089', 'Spectrum4_001261', 'Spectrum5_001053', 'TELMISARTAN [JAN]', 'TELMISARTAN [HSDB]', 'TELMISARTAN [USAN]', 'TELMISARTAN [VANDF]', 'SCHEMBL4464', 'BSPBio_002738', 'GTPL592', 'KBioGR_001842', 'TELMISARTAN [WHO-DD]', 'MLS000759432', 'MLS001076687', 'MLS001424174', 'MLS006011851', 'BIDD:GT0365', 'SPECTRUM1505261', 'SPBio_002131', 'TELMISARTAN [EMA EPAR]', 'Telmisartan (JP17/USP/INN)', 'TELMISARTAN [GREEN BOOK]', 'KBio3_001958', 'TELMISARTAN [ORANGE BOOK]', 'RMMXLENWKUUMAY-UHFFFAOYSA-N', 'Telmisartan for system suitability', 'HMS1922P07', 'HMS2051P16', 'HMS2090P17', 'HMS2093M22', 'HMS2231P07', 'HMS3393P16', 'HMS3655C08', 'HMS3715L17', 'HMS3750E19', 'Pharmakon1600-01505261', 'Telmisartan for peak identification', 'BCP04513', 'Tox21_111452', 'BDBM50043280', 'CCG-39514', 'DL-511', 'HB2558', 'NSC759811', 's1738', 'AKOS005557501', 'Telmisartan, >=98% (HPLC), solid', 'Tox21_111452_1', 'AB07687', 'AC-2013', 'AM90292', 'CS-1699', 'DB00966', 'KS-1215', 'NC00296', 'NSC-759811', 'BAY-68-9291', 'NCGC00095150-02', 'NCGC00095150-03', 'NCGC00095150-04', 'NCGC00095150-06', 'NCGC00095150-07', 'NCGC00095150-08', ""4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid"", ""4'[(1,4'-DIMETHYL-2'-PROPYL[2,6'-BI-1H-BENZIMIDAZOL]-1'-YL)METHYL][1,1'-BIPHENYL]-2-CARBOXYLIC ACID"", 'BT164444', 'HY-13955', 'SY052776', 'BCP0726000055', 'SBI-0206733.P001', 'FT-0631170', 'FT-0674836', 'NS00000398', 'SW197676-3', 'T2861', 'C07710', 'D00627', 'EN300-123532', 'AB00639941-06', 'AB00639941-07', 'AB00639941_08', 'AB00639941_09', 'A808270', 'L001035', 'Q733186', 'Q-101933', 'SR-01000759355-4', 'SR-01000759355-5', 'BRD-K73999723-001-02-2', 'Z1551967334', 'Telmisartan, European Pharmacopoeia (EP) Reference Standard', 'Telmisartan, United States Pharmacopeia (USP) Reference Standard', 'Telmisartan, Pharmaceutical Secondary Standard; Certified Reference Material', '4-(1,4-Dimethyl-2-propyl-2,6-bi-1H-benzimidazol-1-yl)methyl-1,1-biphenyl-2-carboxylicacid', 'Telmisartan for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Telmisartan for system suitability, European Pharmacopoeia (EP) Reference Standard', '2-[4-[[4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl]methyl]phenyl]benzoic acid', ""4''-((1,4''-dimethyl-2''-propyl(2,6''-bi-1H-benzimidazol)-1''-yl)methyl)-(1,1''-biphenyl)-2-carboxylic acid"", ""4''-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid"", ""4''-[(1,4''-dimethyl-2''propyl[2,6''-bi-1H-benzimidazol]-1''-yl)methyl]-[1,1''-biphenyl]-2-carboxylic acid"", ""4''-[(1,7''-dimethyl-2''-propyl-1H,3''H-2,5''-bibenzimidazol-3''-yl)methyl][1,1''-biphenyl]-2-carboxylic acid"", ""4''-[(1,7''-dimethyl-2''-propyl-1H,3''H-2,5''-bibenzimidazol-3''-yl)methyl]biphenyl-2-carboxylic acid"", ""4'-((1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzo[d]imidazol]-3'-yl)methyl)-[1,1'-biphenyl]-2-carboxylicacid"", ""4'-[[2-n-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]-methyl]-biphenyl-2-carboxylic acid"", ""4'-[[4-Methyl-6-(1-methyl-1H-benzimidazol-2-yl)-2-propyl-1H-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic Acid"", ""4'-[2-n-propyl-4-methyl-6-(1-methyl benzimidazol-2-yl)benzimidazol-1-yl methyl]biphenyl-2-carboxylic acid"", ""4'-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}-[1,1'-biphenyl]-2-carboxylic acid"", 'TLS', 'Telmisattan', '1261396-33-1', 'ALBB-028954', 'BBL029085', 'STK624049', 'T-170', '2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.', 'Telmisartan', 'Telmisartan', '144701-48-4']"	514.236876	5.4287000000000045	both	mcebio	pluskal_mce_1D2_I2_id
KUGIFHQBIIHRIZ-CYBMUJFWSA-N	KUGIFHQBIIHRIZ	COc1c(F)cc(Nc2c(-c3nc(N)nc(C)n3)cc(C(C)N3CCN(S(C)(=O)=O)CC3)cn2)cn1	COc1c(F)cc(Nc2c(-c3nc(N)nc(C)n3)cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cn2)cn1	AMG-511	['AMG-511', '1253573-53-3', 'AMG 511', 'CHEMBL2170081', '4-(2-[(5-Fluoro-6-Methoxypyridin-3-Yl)amino]-5-{(1r)-1-[4-(Methylsulfonyl)piperazin-1-Yl]ethyl}pyridin-3-Yl)-6-Methyl-1,3,5-Triazin-2-Amine', '(R)-4-(2-((5-Fluoro-6-methoxypyridin-3-yl)amino)-5-(1-(4-(methylsulfonyl)piperazin-1-yl)ethyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine', '(R)-4-[2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine', 'SCHEMBL116429', 'AMG511', 'AMG 511; AMG511', 'BCP28993', 'EX-A1575', 'BDBM50396808', 'NSC782122', 'AKOS040741104', 'NSC-782122', 'NCGC00387802-01', 'HY-13440', 'CS-0006892', 'G14257', 'US8772480, 148', 'Q27451683', '(r)-4-(2-(5-fluoro-6-methoxypyridin-3-ylamino)-5-(1-(4-(methylsulfonyl)piperazin-1-yl)ethyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine', '14K', '4-[2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine', '4-{2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-[(1R)-1-(4-methanesulfonylpiperazin-1-yl)ethyl]pyridin-3-yl}-6-methyl-1,3,5-triazin-2-amine', 'AMG-511', 'AMG 511', '1253573-53-3']	517.201985	-0.3449599999999972	both	mcebio	pluskal_mce_1D2_I2_id
COCNDHOPIHDTHK-UHFFFAOYSA-N	COCNDHOPIHDTHK	COc1cc2c(cc1)[nH]cc2CC(=O)O	COc1cc2c(cc1)[nH]cc2CC(=O)O	5-Methoxyindole-3-acetic acid	['5-Methoxyindole-3-acetic acid', '3471-31-6', '2-(5-methoxy-1H-indol-3-yl)acetic acid', '5-Methoxyindoleacetic acid', '5-Methoxy-3-indoleacetic acid', 'Methoxyindoleacetic acid', '5-Methoxyindoleacetate', '5-Methoxyindol-3-ylacetic acid', '1H-Indole-3-acetic acid, 5-methoxy-', '(5-Methoxy-1H-indol-3-yl)acetic acid', '5-Methoxyindole-3-aceticacid', 'INDOLE-3-ACETIC ACID, 5-METHOXY-', 'MSN7CK6ETH', 'MFCD00005638', '2-(5-Methoxy-3-indolyl)acetic Acid', '142396-09-6', '(5-Methoxy-1H-indol-3-yl)-acetic acid', '1H-Indole-3-aceticacid,5-methoxy-,radicalion(1+)(9CI)', 'EINECS 222-438-3', 'Methoxyindoleacetate', '(5-methoxy-3-indolyl)-acetic acid', 'MYI', '5-Methoxy-1H-indole-3-acetic acid', 'UNII-MSN7CK6ETH', '5-METHOXY-IAA', '5-methoxy-indole acetate', '5-Methoxyindole-3-acetate', 'bmse000694', '5-Methoxyindol-3-ylacetate', 'Oprea1_126132', 'MLS000515791', 'CHEMBL85433', 'SCHEMBL674415', '5-Methoxy-3-indolylacetic acid', '5-Methyloxyindole-3-acetic acid', 'CHEBI:28281', 'COCNDHOPIHDTHK-UHFFFAOYSA-', 'DTXSID70188268', '(5-methoxy-3-indolyl)acetic acid', '(5-methoxyindol-3-yl)acetic acid', 'HMS2267B20', 'BCP27387', 'Indole-3-acetic acid, 5- methoxy-', '(5-Methoxy-indol-3-yl)-acetic acid', '2-(5-methoxyindole-3-yl)acetic acid', '5-Methoxy-3-indoleacetic acid, 98%', 'AKOS005207167', 'CS-W007566', 'FS-3050', 'HY-W007566', 'NCGC00247046-01', 'AC-22684', 'PD126571', 'SMR000112265', 'SY030412', '2-(5-methoxy-1H-indol-3-yl)ethanoic acid', 'A6095', 'AM20060864', 'M1303', 'NS00014757', 'EN300-39512', 'C05660', 'M-3474', 'Q6172526', '5-Methoxy-3-indoleacetic acid, purum, >=99.0% (T)', '50907E1A-6AC8-4D4D-8DE7-DD464A7A08C2', 'Z385472506', 'InChI=1/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)', 'BBL100075', 'STL220637', '1h-indole-3-acetic acid,5-methoxy-', 'DB-007074', 'FT-0620571', '5-Methoxyindole-3-acetic acid', '5-Methoxyindole-3-acetic acid', '3471-31-6']	205.073893	0.8580599999999998	positive	mcebio	pluskal_mce_1D2_I2_id
XIQVNETUBQGFHX-UHFFFAOYSA-N	XIQVNETUBQGFHX	CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	oxybutynin	['oxybutynin', '5633-20-5', 'Ditropan', 'Oxytrol', 'Oxibutyninum', 'kentera', 'Oxybutynine', 'Oxybutyninum', 'Oxibutinina', 'Oxybutinin', 'Cystrin', 'Oxybutynine [INN-French]', 'Oxybutyninum [INN-Latin]', 'Anturol', 'Oxibutinina [INN-Spanish]', '4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'Oxytrol for Women', 'Oxybutynin transdermal', 'CCRIS 1923', 'HSDB 3270', '4-Diethylamino-2-butinyl alpha-cyclohexylmandelat', 'Oxybutynin transdermal patch', '4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate', 'UNII-K9P6MC7092', 'CHEBI:7856', 'Oxybutynin (Ditropan)', '4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'K9P6MC7092', '4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester', 'CHEMBL1231', 'Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester', 'DTXSID0023406', '5633-20-5 (free)', 'MFCD00865252', 'Oxybutynin Base', 'Oxybutynine (INN-French)', 'Oxybutyninum (INN-Latin)', 'Oxibutinina (INN-Spanish)', 'OXYBUTYNIN (MART.)', 'OXYBUTYNIN [MART.]', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate', 'rac-4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate', 'transdermal patch', '(R)-4-(Diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'Lyrinel XL', 'Oxybutynin [USAN:INN:BAN]', 'oxybutynin topical gel', 'Oxybutinyn', '(RS)-oxybutynin', 'Anturol (TN)', 'Oxytrol (TN)', '4-(diethylamino)-2-butynyl-alpha-phenylcyclohexaneglycolate', 'OXYBUTYNIN [MI]', 'OXYBUTYNIN [INN]', 'Oxybutynin (USAN/INN)', 'Prestwick0_000287', 'Prestwick1_000287', 'Prestwick2_000287', 'Prestwick3_000287', 'GELNIQUE 3%', 'OXYBUTYNIN [HSDB]', 'OXYBUTYNIN [USAN]', '4-(diethylamino)-2-butynyl-alpha-cyclohexyl-alpha-hydroxybenzeneacetate', 'OXYBUTYNIN [VANDF]', 'SCHEMBL2992', 'OXYBUTYNIN [WHO-DD]', 'Lopac0_000923', 'BSPBio_000194', 'GTPL359', 'MLS006010052', 'OXYBUTYNIN [EMA EPAR]', 'SPBio_002413', 'BPBio1_000214', 'DTXCID503406', 'OXYBUTYNIN [ORANGE BOOK]', 'G04BD04', 'OXYBUTYNIN, Oxybutynin chloride', 'CHEBI:144551', 'HMS3884K08', 'BCP12179', 'HY-B0267', 'AB7701', 'BDBM50165019', 's1754', 'AKOS015896242', 'Cyclohexaneglycolic acid, .alpha.-phenyl-, 4-(diethylamino)-2-butynyl ester', 'AC-2153', 'CCG-205005', 'DB01062', 'KS-5221', 'SDCCGSBI-0050898.P003', 'MRF-0000601', 'NCGC00015767-03', 'NCGC00015767-04', 'NCGC00015767-06', 'NCGC00015767-07', 'NCGC00015767-09', 'NCGC00015767-10', 'NCGC00015767-21', 'NCGC00089795-02', 'SMR001550466', 'SBI-0050898.P002', 'NS00010348', 'SW196787-3', 'C07360', 'D00465', 'EN300-6478839', 'A831004', 'L000923', 'Q1060922', 'BRD-A65013509-003-03-8', 'BRD-A65013509-003-13-7', 'Z2588038990', '4-(Diethylamino)-2-butynyl .alpha.-phenylcyclohexaneglycolate', '4-(Diethylamino)-2-butynyl cyclohexyl(hydroxy)phenylacetate #', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)(phenyl)acetate', '4-diethylaminobut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', '(R)-4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', '(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid 4-(diethylamino)but-2-ynyl ester', 'alpha-cyclohexyl-alpha-hydroxybenzeneacetic acid 4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, a-cyclohexyl-a-hydroxy-,4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butyn-1-yl ester', '119579-36-1', 'Ditropan Xl', '(+/-)-OXYBUTYNIN(Hydrochloride form)', 'FT-0603679', '1508-65-2', 'Oxybutynin (chloride)', 'Oxybutynin chloride', 'Oxybutynin hydrochloride', 'Oxybutynin HCl', 'Tropax', 'Pollakisu', 'MJ 4309-1', 'L9F3D9RENQ', 'NSC-759108', '4-(Diethylamino)but-2-ynyl cyclohexylphenylglycolate hydrochloride', 'alpha-Phenylcyclohexaneglycolic acid 4-(diethylamino)-2-butynyl ester hydrochloride', 'MLS000069688', 'DTXSID3045356', '4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride', 'Dridase', 'SMR000058490', 'MJ-4309-1', '4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrochloride', '4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride', 'Oxybutynin hydrochloride (JAN)', '4-Diethylamino-2-butynyl phenyl(cyclohexyl)glycolate hydrochloride', '4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolate hydrochloride', 'Gelnique', 'Oxibutinina hydrochloride', 'OXYBUTYNIN HYDROCHLORIDE [JAN]', 'CHEBI:7857', '(R)-alpha-Phenylcyclohexaneglycolic Acid 4-(DiethylaMino)-2-butynyl Ester, Hydrochloride', '4-Diethylaminobut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylethanoate Hydrochloride', 'Oxybutynin chloride [USAN]', 'Oxybutyninhydrochloride', 'SR-01000000184', 'EINECS 216-139-7', 'UNII-L9F3D9RENQ', 'Oxybutynin chloride [USAN:USP]', 'Ditropan (TN)', 'Gelnique (TN)', 'Prestwick_621', 'MFCD00072150', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate hydrochloride', 'Opera_ID_1330', 'NCGC00016583-01', 'Oxybutynin (hydrochloride)', 'Oxybutynin chloride (USP)', 'CAS-1508-65-2', 'CHEMBL1133', 'SCHEMBL25751', 'MLS001148211', 'MLS002222232', 'REGID_for_CID_91505', 'DTXCID1025356', 'HY-B0267A', '(S)-4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride', 'HMS1568J16', 'Pharmakon1600-01505399', '(R,S) - Oxybutynin Hydrochloride', 'OXYBUTYNIN CHLORIDE [VANDF]', 'BCP12138', 'Oxybutynin chloride-(phenyl-[d5])', 'Tox21_110507', 'Tox21_500923', 'NSC759108', 'OXYBUTYNIN CHLORIDE [USP-RS]', 'OXYBUTYNIN HYDROCHLORIDE [MI]', 's3117', '4-(Diethylamino)-2-butynyl (+-)-alpha-phenylcyclohexaneglycolate hydrochloride', 'AKOS015895349', 'CCG-213420', 'KS-1377', 'LP00923', 'NC00580', 'NSC 759108', 'Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride', 'OXYBUTYNIN HYDROCHLORIDE [MART.]', 'NCGC00094234-01', 'NCGC00094234-02', 'NCGC00261608-01', 'OXYBUTYNIN CHLORIDE [ORANGE BOOK]', 'OXYBUTYNIN HYDROCHLORIDE [WHO-DD]', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester hydrochloride', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester hydrochloride, (+-)-', 'BO166187', 'OXYBUTYNIN CHLORIDE [USP IMPURITY]', 'OXYBUTYNIN CHLORIDE [USP MONOGRAPH]', 'EU-0100923', 'FT-0603563', 'FT-0673411', 'FT-0673412', 'O0451', 'Oxybutynin chloride, >=98% (TLC), powder', 'SW196787-4', 'A51042', 'D00722', 'EN300-123037', 'O 2881', 'OXYBUTYNIN HYDROCHLORIDE [EP MONOGRAPH]', 'OXYBUTYNIN HYDROCHLORIDE [USP IMPURITY]', 'A809082', 'J-008750', 'SR-01000000184-2', 'SR-01000000184-7', 'Q27107600', 'Oxybutynin chloride, meets EP, USP testing specifications', 'Oxybutynin chloride, United States Pharmacopeia (USP) Reference Standard', 'Oxybutynin hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Oxybutynin hydrochloride, European Pharmacopoeia (EP) Reference Standard', '2-CYCLOHEXYL-2-HYDROXY-2-PHENYLACETIC ACID 4-(DIETHYLAMINO)BUT-2-YNYL ESTER HCL', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)(phenyl)acetate hydrochloride', '4-diethylamino-2-butynylphenyl(cyclohexyl)glycolatehydrochloride;Oxybutynin HCl', 'alpha-Phenylcyclohexaneglycolic Acid 4-(Diethylamino)-2-butynyl Ester, Hydrochloride', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butyn-1-yl ester, hydrochloride', 'oxybutynin', 'Oxybutynin (chloride)', '1508-65-2']	357.230394	3.288190000000002	positive	mcebio	pluskal_mce_1D2_I2_id
WFWLQNSHRPWKFK-UHFFFAOYSA-N	WFWLQNSHRPWKFK	O=c1[nH]c(=O)n(C2CCCO2)cc1F	O=c1[nH]c(=O)n(C2CCCO2)cc1F	tegafur	"['tegafur', 'Ftorafur', '17902-23-7', 'Futraful', 'Sinoflurol', 'Fental', 'Fluorofur', 'Citofur', 'Neberk', 'Coparogin', 'Furafluor', 'Furofutran', 'Nitobanil', 'Exonal', 'Fulfeel', 'Lifril', 'Lamar', 'Tefsiel C', 'Florafur', 'Riol', '5-fluoro-1-(tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'FT-207', 'Franroze', 'Furflucil', 'Sunfral', '1-(2-Tetrahydrofuryl)-5-fluorouracil', '5-Fluoro-1-(tetrahydro-2-furyl)uracil', 'Fluorafur', 'Franrose', 'Phthorafur', 'Sunfural', 'Fulaid', 'MJF-12264', '2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-', '5-FLUORO-1-(TETRAHYDRO-2-FURFURYL)URACIL', 'Atillon', 'NSC-148958', '5-fluoro-1-(oxolan-2-yl)pyrimidine-2,4-dione', 'URACIL, 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-', 'FT 207', '5-Fluoro-1-(tetrahydro-2-furanyl)-2,4-pyrimidinedione', 'N1-(2-tetrahydrofuryl)-5-fluorouracil', 'TS-1', '1-(Tetrahydrofuran-2-yl)-5-fluorouracil', '5-Fluoro-1-(tetrahydrofuran-2-yl)uracil', 'Uracil, 1-(tetrahydrofuran-2-yl)-5-fluoro-', 'MFCD00012351', 'NSC 148958', '5-Fluoro-1-(tetrahydro-3-furyl)uracil', '1-(Tetrahydro-2-furanyl)-5-fluoro-2,4-pyrimidinedione', 'MLS000069497', 'CHEBI:32188', '1548R74NSZ', '5-fluoro-1-tetrahydrofuran-2-yl-pyrimidine-2,4-dione', 'SMR000059106', '2,4(1H,3H)Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-', 'Racemic Ftorafur', '82294-77-7', 'Phthorafur [Czech]', 'FT-207 (NSC 148958)', 'C8H9FN2O3', 'Tegafurum', 'Tegafurum [INN-Latin]', 'CCRIS 2762', 'FT207', 'EINECS 241-846-2', 'BRN 0525766', ""N1-(2'-Tetrahydrofuryl)-5-fluorouracil"", 'UNII-1548R74NSZ', 'N(sub 1)-(2-Tetrahydrofuryl)-5-fluorouracil', 'Tegafur [USAN:INN:BAN:JAN]', '1-(2-TETRAHYDROFORMYL)-5-FLUOROURACIL', ""N(sub 1)-(2'-Furanidyl)-5-fluouracil [Czech]"", 'NCGC00159418-02', 'NCGC00159418-05', 'Atillon (TN)', 'Tegafur ,(S)', ""N(sub 1)-(2'-Furanidyl)-5-fluouracil"", 'TS-1 (Salt/Mix)', 'TEGAFUR [USAN]', 'TEGAFUR [INN]', 'TEGAFUR [JAN]', 'TEGAFUR [MI]', 'Opera_ID_1726', 'TEGAFUR [MART.]', 'TEGAFUR [WHO-DD]', 'UPCMLD-DP063', 'SCHEMBL4552', 'TEGAFUR [EMA EPAR]', '5-24-06-00285 (Beilstein Handbook Reference)', 'MLS000759414', 'MLS001076521', 'MLS001424119', 'CHEMBL20883', 'Tegafur (JP17/USAN/INN)', 'F-5-FU', 'TEYSUNO COMPONENT TEGAFUR', 'UPCMLD-DP063:001', 'GTPL10513', 'DTXSID001009966', 'HMS1665I05', 'HMS2051B15', 'HMS2090K04', 'HMS2232E05', 'HMS3371H21', 'HMS3393B15', 'HMS3654P13', 'HMS3715D14', ""N1-(2'-Furanidyl)-5-fluouracil"", '5-Fluoro-1-(tetrahydro-2-furanyl)-2,4(1H,3H)-pyrimidinedione', 'BCP22714', 'TEGAFUR COMPONENT OF TEYSUNO', '5-fluoro-1-(tetrahydrofuran-2-yl)', ""N1-(2'-Furanidyl)-5-fluorouracil"", '5-fluoro-1-(oxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'CCG-50110', 'Tegafur, >=98% (HPLC), powder', '5-Fluoro-1-(2-tetrahydrofuryl)uracil', 'AKOS000121279', 'AC-2112', 'CCG-100959', 'CS-1128', 'DB09256', 'NC00209', '1-(tetrahydro-2-furyl)-5-fluorouracil', '2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, didehydroderiv.', '5-fluoro-1-(2-tetrahydrofuranyl)uracil', '5-fluoro-1-(tetrahydro-2-furyl)-uracil', 'N1 -(2-tetrahydrofuryl)-5-fluorouracil', 'NCGC00159418-04', 'AS-13528', 'BP-58663', 'HY-17400', 'Tegafur (FT-207; NSC 148958)', 'FT-0653732', 'FT-0654170', 'FT-0674829', 'FT-0693965', 'NS00007105', 'EN300-21668', 'D01244', 'AB00572620-15', 'A812417', 'Q413370', 'SR-01000639511', 'Q-201784', 'SR-01000639511-1', 'SR-01000639511-4', 'Z104508106', '5-fluoro-1-tetrahydro-furan-2-yl-1H-pyrimidine-2,4-dione', '5-Fluoro-1-tetrahydro-2-furanyl-2,4(1H,3H)-pyrimidinedione', '2, 4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-', '1189456-27-6', '79107-97-4', 'BBL027795', 'STK528044', 'FT 207; NSC 148958', 'tegafur', 'Tegafur', '17902-23-7']"	200.05972	1.7844799999999998	missing	mcebio	pluskal_mce_1D2_I2_id
KFVUFODCZDRVSS-XGBBNYNSSA-N	KFVUFODCZDRVSS	CC12CCC3C(CCC4C(C)(C(=O)O)CCCC34C)(CC1=O)C2	C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2	Isosteviol	['Isosteviol', '27975-19-5', 'iso-steviol', '(-)-Isosteviol', 'Ketoisostevic Acid', 'CCRIS 6121', 'NSC 231875', 'UNII-091QB7QO95', 'ent-16-ketobeyeran-19-oic acid', '091QB7QO95', '17-Nor-8-beta,13-beta-kauran-18-oic acid, 13-methyl-16-oxo-', '(4-alpha,8-beta,13-beta)-13-Methyl-16-oxo-17-norkauran-18-oic acid', '17-Norkauran-18-oic acid, 13-methyl-16-oxo-, (4-alpha,8-beta,13-beta)-', 'NSC-231875', '17-Norkauran-18-oic acid, 13-methyl-16-oxo-, (4a,8b,13b)-', '(4R,4aS,6aR,9S,11aR,11bS)-4,9,11b-Trimethyl-8-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid', '16-oxobeyeran-18-oic acid', 'CHEMBL462653', 'SCHEMBL3489810', 'DTXSID70950664', 'CHEBI:189936', 'KFVUFODCZDRVSS-XGBBNYNSSA-N', 'HY-N0872', 'BDBM50504374', 'MFCD28411514', 'NSC731915', 's3905', 'STL566083', 'AKOS030496339', 'CCG-267685', 'CS-3919', 'NSC-731915', 'NCGC00485884-01', '1ST184268', 'I1069', 'iso-SteviolKetoisostevic Acid; (-)-Isosteviol', 'A876816', 'Q27236439', '(4alpha,8beta,13beta)-13-methyl-16-oxo-17-norkauran-18-oic acid', '(4-alpha,8-beta,13-beta)-13-methyl-16-oxo-17-norkauran-18-oicacid', '17-NORKAURAN-18-OIC ACID, 13-METHYL-16-OXO-, (4.ALPHA.,8.BETA.,13.BETA.)-', '17-NORKAURAN-18-OIC ACID, 13-METHYL-16-OXO-, (4alpha,8beta,13beta)-', '(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid', '(-)-Isosteviol;iso-Steviol', '(-)-Isosteviol; iso-Steviol', 'Isosteviol', 'Isosteviol', '27975-19-5']	318.219495	4.443100000000004	negative	mcebio	pluskal_mce_1D2_I2_id
SFLSHLFXELFNJZ-UHFFFAOYSA-N	SFLSHLFXELFNJZ	NCC(O)c1cc(O)c(O)cc1	NCC(O)c1cc(O)c(O)cc1	138-65-8	['138-65-8', 'dl-Norepinephrine', '4-(2-amino-1-hydroxyethyl)benzene-1,2-diol', 'dl-Arterenol', 'dl-Noradrenaline', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-', '(+/-)-noradrenaline', 'NSC 294898', 'Norepinephrine, DL-', 'Levarterenol;L-Noradrenaline', '[3H]NE', 'K294OAI79V', 'CHEBI:33569', 'NSC294898', 'NSC-294898', 'Noradrenalin, dl-', '(+-)-Noradrenaline', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (.+/-.)-', 'EINECS 205-337-9', 'UNII-K294OAI79V', 'Noradrop', 'MFCD00025592', 'xi-Norepinephrine', 'Noradrenaline,(+)', '(+/-)-norepinephrine', '(.+-.)-Noradrenaline', '(.+/-.)-Arterenol', '(.+-.)-Norepinephrine', '(1)-4-(2-Amino-1-hydroxyethyl)pyrocatechol', 'DL-[7-3H]norepinephrine', '(.+/-.)-Noradrenaline', 'CHEMBL432', '(.+/-.)-Norepinephrine', 'WLN: Z1YQR CQ DQ', 'SCHEMBL2610', 'NORADRENALINE DL FORM', 'GTPL484', 'BDBM35234', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (+-)-', 'DTXSID20858964', 'NORADRENALINE, (+/-)-', 'BCP04227', 'NOREPINEPHRINE DL-FORM [MI]', '1, 4-(2-amino-1-hydroxyethyl)-', 'BENZYL ALCOHOL, alpha-(AMINOMETHYL)-3,4-DIHYDROXY-, (+-)-', 'PDSP1_001514', 'PDSP2_001498', 'AKOS000123495', 'AKOS022180874', 'CCG-204148', 'HR-0338', 'SDCCGSBI-0050041.P003', 'NCGC00185992-01', 'NCGC00185992-02', '1-(3,4-Dihydroxy)phenyl-2-aminoethanol', 'AC-10030', 'Benzyl alcohol,4-dihydroxy-, (.+-.)-', 'NS00078990', '4-(2-amino-1-hydroxy-ethyl)benzene-1,2-diol', 'EN300-245335', '1, 4-(2-amino-1-hydroxyethyl)-, (.+-.)-', '4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol #', 'L000933', 'SR-01000075279-3', '4-[(1rs)-2-amino-1-hydroxyethyl]-1,2-benzenediol', '4-[(1S)-2-Amino-1-Hydroxy-Ethyl]Benzene-1,2-Diol', 'Q27087994', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (dl)-', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (RS)-', '1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYETHYL)-, (+/-)-', 'Benzyl alcohol, .alpha.-(aminomethyl)-3,4-dihydroxy-, (.+/-.)-', 'DL-Arterenol, dl-Norepinephrine, EINECS 205-337-9, (+/-)-Noradrenaline', '104655-07-4', '586-17-4', 'Noradrenalina', '4-(1-Hydroxy-2-aminoethyl)catechol', 'FT-0603221', 'FT-0658803', 'FT-0679201', '55-27-6', 'DL-Norepinephrine (hydrochloride)', 'dl-Norepinephrine hydrochloride', 'dl-Arterenol hydrochloride', 'dl-Noradrenaline hydrochloride', '4-(2-amino-1-hydroxyethyl)benzene-1,2-diol hydrochloride', '(+/-)-NOREPINEPHRINE HYDROCHLORIDE', '(+/-)-Noradrenaline hydrochloride', 'DL-alpha-(Aminomethyl)-3,4-dihydroxybenzyl alcohol', 'NSC-7930', 'dl-Norepinephrine-d6 Hydrochloride', '7W3827X38V', 'Norepinephrine hydrochloride, (+/-)-', 'Arterenol hydrochloride', '4-(2-amino-1-hydroxyethyl)benzene-1,2-diol;hydrochloride', '(+/-)-1-(3,4-Dihydroxyphenyl)-2-aminoethanol hydrochloride', 'D09794', 'Norepinephrine hydrochloride (JAN)', 'Norepinephrine hydrochloride [JAN]', '(+-)-Noradrenaline hydrochloride', '(+-)-Norepinephrine hydrochloride', '(-)-Arterenol hydrochloride', 'NSC 7930', 'EINECS 200-229-8', '(+-)-Noradrenaline HCl', 'UNII-7W3827X38V', '(3,4-Dihydroxyphenyl)-1-amino-2-ethanol-1, hydrochloride', 'Levarterenol (hydrochloride);L-Noradrenaline (hydrochloride)', '4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol', 'MLS000028379', 'SCHEMBL317206', 'CHEMBL1734806', 'DTXSID80954552', 'NSC7930', 'BENZYL ALCOHOL, alpha-(AMINOMETHYL)-3,4-DIHYDROXY-, HYDROCHLORIDE, (-)-', 'BCP04226', 'BCP31349', 'HY-N7142', '(.+-.)-Noradrenaline hydrochloride', 'ARTERENOL,(DL) HYDROCHLORIDE', 'WLN: Z1YQR CQ DQ &GH -R', '(.+-.)-Norepinephrine hydrochloride', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, hydrochloride, (+-)-', 's5750', 'AKOS007930212', 'Benzyl alcohol, alpha-(aminomethyl)-3,4-dihydroxy-, hydrochloride-, (+-)-', 'CS-W015358', 'NC00629', 'NOREPINEPHRINE HYDROCHLORIDE [JP]', 'AC-10033', 'AS-70121', 'SMR000058383', 'Dl-norepinephrine hydrochloride crystalline', 'DB-048303', 'DB-052708', 'J277.870J', 'FT-0631241', 'FT-0631964', 'FT-0673074', 'NORADRENALINE HYDROCHLORIDE, (+/-)-', 'EN300-1590673', 'Benzyl alcohol,4-dihydroxy-, hydrochloride, (.+-.)-', 'Benzyl alcohol,4-dihydroxy-, hydrochloride-, (+-)-', 'Q27268938', 'Levarterenol hydrochloride; L-Noradrenaline hydrochloride', 'Z2732245168', '(-)-1-(3,4-Dihydroxyphenyl)-2-aminoethanol hydrochloride', 'DL-Norepinephrine hydrochloride, crystalline, >=97% (TLC)', '1, 4-(2-amino-1-hydroxyethyl)-, hydrochloride, (.+-.)-', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, hydrochloride', '(+/-)-4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol hydrochloride', '4-(2-AMINO-1-HYDROXYETHYL)-1,2-BENZENEDIOL HYDROCHLORIDE (1:1)', '4-(2-AMINO-1-HYDROXYETHYL)BENZENE-1,2-DIOL HYDROCHLORIDE (1:1)', '1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYETHYL)-, HYDROCHLORIDE (1:1)', '1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYETHYL)-, HYDROCHLORIDE, (+/-)-', 'BENZYL ALCOHOL, .ALPHA.-(AMINOMETHYL)-3,4-DIHYDROXY-, HYDROCHLORIDE, (+/-)-', '138-65-8', 'DL-Norepinephrine (hydrochloride)', '55-27-6']	169.073893	-0.8896300000000004	both	mcebio	pluskal_mce_1D2_I3_id
FAOMZVDZARKPFJ-UHFFFAOYSA-N	FAOMZVDZARKPFJ	O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl	O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl	1477-57-2	"['1477-57-2', 'Fertilysin', ""N,N'-(Octane-1,8-diyl)bis(2,2-dichloroacetamide)"", 'Win 18446', 'Bis-Diamine', 'Fertilysine', 'Win-18446', ""N,N'-Octamethylenebis(dichloroacetamide)"", 'WIN 18,446', ""N,N'-Bis(dichloroacetyl)-1,8-octamethylenediamine"", ""N,N'-Octamethylenebis(2,2-dichloroacetamide)"", 'R-010-TK', ""Acetamide, N,N'-1,8-octanediylbis[2,2-dichloro-"", ""N,N'-Bis(dichloracetyl)-1,8-octanediamine"", ""N,N'-Bis(dichloroacetyl)-1,8-diaminooctane"", 'NSC 59354', 'WIN 18441', '2,2-dichloro-N-[8-[(2,2-dichloroacetyl)amino]octyl]acetamide', 'CHEBI:90441', 'N,N-Bis(dichloroacetyl)-1,8-octanediamine', '3F56RA64JN', 'Bisdiamine', 'CHEMBL3276621', ""N,N'-1,8-Octanediylbis(2,2-dichloroacetamide)"", ""Acetamide, N,N'-1,8-octanediylbis(2,2-dichloro-"", 'NSC-59354', ""N,N'-Octamethylenebis(2,2-dichloro-N-ethylacetamide)"", 'Fertilysine N', ""Acetamide, N,N'-octamethylenebis[2,2-dichloro-"", ""ACETAMIDE, N,N'-OCTAMETHYLENEBIS(2,2-DICHLORO-"", 'C12H20Cl4N2O2', 'EINECS 216-033-0', 'BRN 2136774', 'UNII-3F56RA64JN', 'AI3-26433', 'N,8-diaminooctane', ""Acetamide, N,N',1,8-octanediylbis(2,2-dichloro-"", 'N,2-dichloroactamide)', 'N,2-dichloroacetamide)', 'FERTILYSIN [MI]', 'NCIOpen2_007966', ""Acetamide,N,N'-1,8-octanediylbis[2,2-dichloro-"", 'WLN: GYG&VM8MVYG&G', 'SCHEMBL5998063', 'DTXSID80163783', 'Bis-Dichloracetyl-Octamethylendiamin', 'NSC59354', 'WIN18446', 'BDBM50459608', 'GEO-02058', 'MFCD00000841', 'AKOS003885063', 'CS-W011810', 'HY-W011094', ""N,N'-Octmethylenebis (dichloroacetamide)"", 'NCGC00387188-01', 'DS-18469', 'DB-042901', ""Acetamide,N'-octamethylenebis[2,2-dichloro-"", ""N,N'-Bis(dichloroacetyl)-1,8-octanediamine"", 'NS00024842', 'N,N-OCTAMETHYLENEBIS(DICHLOROACETAMIDE)', ""Acetamide,N'-1,8-octanediylbis[2,2-dichloro-"", 'C72811', 'A884401', ""N,N'-octane-1,8-diylbis(2,2-dichloroacetamide)"", 'J-008406', 'Q27162547', ""N,N'-OCTAMETHYLENE BIS(2,2-DICHLORO ACETAMIDE)"", '2,2-Dichloro-N-(8-[(dichloroacetyl)amino]octyl)acetamide #', 'FT-0629400', '1477-57-2', 'Win 18446', '1477-57-2']"	364.027889	3.166800000000001	both	mcebio	pluskal_mce_1D2_I3_id
BWHOZHOGCMHOBV-BQYQJAHWSA-N	BWHOZHOGCMHOBV	CC(=O)C=Cc1ccccc1	CC(=O)/C=C/c1ccccc1	Benzylideneacetone	['Benzylideneacetone', 'Benzalacetone', '1896-62-4', '122-57-6', '4-Phenylbut-3-en-2-one', '(E)-4-phenylbut-3-en-2-one', 'Methyl styryl ketone', '4-PHENYL-3-BUTEN-2-ONE', 'Acetocinnamone', 'trans-4-Phenyl-3-buten-2-one', 'trans-Benzylideneacetone', 'Benzylidene acetone', '(E)-4-Phenyl-3-buten-2-one', 'trans-Benzalacetone', 'Styryl methyl ketone', 'Methyl trans-styryl ketone', 'Benzalaceton', '4-Phenylbutenone', '3-Buten-2-one, 4-phenyl-', 'Benzilideneacetone', 'Benzilidene acetone', '2-Phenylvinyl methyl ketone', 'TPBO', 'trans-Benzylidenacetone', 'Methyl 2-phenylvinyl ketone', 'trans-4-Phenyl-3-butene-2-one', 'Methyl beta-styryl ketone', '3-Buten-2-one, 4-phenyl-, (3E)-', 'Ketone, methyl styryl', 'trans-4-Phenylbut-3-en-2-one', '4-Phenyl-3-butene-2-one', '(3E)-4-phenylbut-3-en-2-one', '3-BUTEN-2-ONE, 4-PHENYL-, (E)-', '(3E)-4-Phenyl-3-buten-2-one', 'Benzalaceton [German]', 'FEMA No. 2881', 'benzalacetone-d4', 'NSC 5605', 'BENZ', 'Methyl styryl acetone', '1-Buten-3-one-1-phenyl', 'Methyl .beta.-styryl ketone', 'ghl.PD_Mitscher_leg0.147', 'B03X40BMT5', 'DTXSID1031626', 'CHEBI:78399', 'CHEBI:217301', '(3E)-4-Phenylbut-3-en-2-one (Benzalacetone)', '(E)-4-Phenyl-but-3-en-2-one', '4-Phenyl-but-3-en-2-one', 'NSC-5605', 'Benzalaceton (german)', 'DTXCID305662', 'fema 2881', 'CAS-122-57-6', 'Benzylidene acetone (natural)', 'CCRIS 5319', 't-PBO', 'EINECS 204-555-1', 'EINECS 217-587-6', 'DTXSID4025662', 'BRN 0742046', 'BRN 0742047', 'UNII-B03X40BMT5', 'benzylidenacetone', 'AI3-00944', 'AI3-52291', 'benzylideneacetone, (E)-isomer', 'benzylideneacetone, (Z)-isomer', 'trans-Benzylideneacetone;Benzalacetone', 'trans-4-phenyl-but-3-en-2-one', '(E)-1-Buten-3-one, 1-phenyl', '(3E)-4-Phenylbut-3-en-2-one; Warfarin Sodium Imp. C (EP); Benzalacetone; Warfarin Sodium Impurity C; Warfarin Impurity C', 'cinnamyl methyl ketone', 'Epitope ID:120383', '1-Phenyl-1-buten-3-one', 'EC 204-555-1', 'Methyl beta -STYRYL ketone', 'SCHEMBL76632', '2-07-00-00287 (Beilstein Handbook Reference)', '4-07-00-01003 (Beilstein Handbook Reference)', 'E-4-phenyl-3-buten-2-one', 'MLS002454416', 'CHEMBL73639', 'SCHEMBL312972', 'WLN: 1V1U1R', 'BENZYLIDENEACETONE [MI]', 'DTXCID9011626', '4-Phenyl-(E)-3-Buten-2-one', 'AMY6963', 'BENZYLIDENEACETONE, (E)-', 'Benzylideneacetone, >=98%, FG', 'NSC5605', 'Benzalacetone, analytical standard', 'HMS2268K18', '4-Phenyl-3-buten-2-one, 99%', 'BENZALACETONE [USP IMPURITY]', 'Tox21_201502', 'Tox21_301598', 'Tox21_303222', 'MFCD00008779', 's9478', 'STK803195', 'AKOS000119902', 'CS-W013311', 'DS-4780', 'HY-W012595', '4-PHENYL-3-BUTEN-2-ONE, TRANS', 'NCGC00091356-01', 'NCGC00091356-02', 'NCGC00255323-01', 'NCGC00257166-01', 'NCGC00259053-01', '4-PHENYL-3-BUTEN-2-ONE [FHFI]', 'LS-13761', 'SMR001252234', 'CAS-1896-62-4', 'trans-4-Phenyl-3-buten-2-one, >=99%', 'DB-003136', 'NS00003742', 'P0163', 'EN300-18891', 'D70186', 'D70528', 'EN300-366968', 'WARFARIN SODIUM IMPURITY C [EP IMPURITY]', 'A804921', 'A813340', 'Q4380955', 'W-107746', 'W-109036', '3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE', '3-BUTEN,2-ONE,4-PHENYL (TRANS)   BENZALACETONE', 'F0001-0357', 'Z2582847786', 'InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7', 'Benzylideneacetone', 'Benzylideneacetone', '122-57-6']	146.073165	2.23409	missing	mcebio	pluskal_mce_1D2_I3_id
KYLOBHXXQOZRKK-YIONKMFJSA-N	KYLOBHXXQOZRKK	CN1CC2C(C1)C2CN(Cc1cc(Cl)c(F)cc1)C(=O)c1cn(C)cn1	CN1C[C@@H]2C(CN(Cc3cc(Cl)c(F)cc3)C(=O)c3cn(C)cn3)[C@@H]2C1	PF-03463275	['PF-03463275', '1173239-39-8', 'PF-3463275', 'N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-N-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]imidazole-4-carboxamide', '1173177-11-1', '3U6T9EE6UX', 'CHEMBL563251', 'PF-0346275', 'UNII-3U6T9EE6UX', 'GTPL9057', 'SCHEMBL23815708', 'SCHEMBL23815721', 'EX-A3501', 'BDBM50293564', 'HY-10716A', 'DB11993', 'compound 10 [PMID: 19410451]', 'AC-36432', 'KB-79869', 'MS-26123', 'CS-0087733', 'NS00073310', 'PF 03463275', 'Q27088309', '1-methyl-1h-imidazole-4-carboxylic acid (3-chloro-4-fluoro-benzyl)-(3-methyl-3-aza-bicyclo(3.1.0) hex-6-ylmethyl)amide', '1-Methyl-1H-imidazole-4-carboxylic acid(3-chloro-4-fluoro-benzyl)-(3-methyl-3-aza-bicyclo[3.1.0]hex-6-ylmethyl)-amide', '1H-IMIDAZOLE-4-CARBOXAMIDE, N-((3-CHLORO-4-FLUOROPHENYL)METHYL)-1-METHYL-N-(((1.ALPHA.,5.ALPHA.,6.ALPHA.)-3-METHYL-3-AZABICYCLO(3.1.0)HEX-6-YL)METHYL)-', '1H-Imidazole-4-carboxamide, N-((3-chloro-4-fluorophenyl)methyl)-1-methyl-N-(((1alpha,5alpha,6alpha)-3-methyl-3-azabicyclo(3.1.0)hex-6-yl)methyl)-', 'rel-N-(3-Chloro-4-fluorobenzyl)-1-methyl-N-(((1R,5S,6r)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl)-1H-imidazole-4-carboxamide', 'J3.560.316F', 'PF-03463275', 'PF-03463275', '1173239-39-8']	376.146617	2.55318	positive	mcebio	pluskal_mce_1D2_I3_id
FWJMVZAVAUGMDX-UHFFFAOYSA-N	FWJMVZAVAUGMDX	CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O	CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O	BCH001	['BCH001', '384859-58-9', '2-((3-(Ethoxycarbonyl)-6-(trifluoromethoxy)quinolin-4-yl)amino)benzoicacid', '2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid', '2-((3-(Ethoxycarbonyl)-6-(trifluoromethoxy)quinolin-4-yl)amino)benzoic acid', '2-{[3-(ethoxycarbonyl)-6-(trifluoromethoxy)quinolin-4-yl]amino}benzoic acid', 'CHEMBL1397987', 'SCHEMBL22366554', 'BCH001?', 'FWJMVZAVAUGMDX-UHFFFAOYSA-N', 'HMS1807H10', 'EX-A4745', 's8977', 'STK677229', 'AKOS001740966', 'NCGC00102440-01', 'MS-27370', 'HY-137817', 'CS-0142246', 'UNM000011039701', 'G13168', 'SR-01000532576', 'SR-01000532576-1', '2-{[3-(ethoxycarbonyl)-6-(trifluoromethoxy)-4-quinolyl]amino}benzoic acid', 'BCH001', 'BCH001', '384859-58-9']	420.093306	2.990430000000001	both	mcebio	pluskal_mce_1D2_I3_id
KTHADMDGDNYQRX-UHFFFAOYSA-N	KTHADMDGDNYQRX	COC(=O)Cc1c[nH]c2ccccc12	COC(=O)Cc1c[nH]c2ccccc12	1912-33-0	['1912-33-0', 'methyl 2-(1H-indol-3-yl)acetate', 'Methyl indole-3-acetate', 'Methyl 3-indolylacetate', 'IAA methyl ester', 'Indole-3-methyl acetate', '1H-INDOLE-3-ACETIC ACID, METHYL ESTER', 'Methyl 1H-indol-3-ylacetate', 'Methyl indol-3-ylacetate', 'Indole-3-acetic acid, methyl ester', 'Indole-3-acetic acid methyl ester', 'methyl (indol-3-yl)acetate', 'Methyl 3-indolyacetate', 'methyl IAA', 'Methyl .beta.-indoleacetate', 'MeIAA', 'Methyl 1H-indole-3-acetate', '.beta.-Indolylacetic acid methyl ester', '30TIF5OY0K', 'MFCD00022749', 'NSC-63806', 'UNII-30TIF5OY0K', 'EINECS 217-622-5', 'INDOLE-3-ACETIC ACID METHYLESTER', 'Methyl beta-indoleacetate', 'Methyl beta-indolylacetate', 'Methyl beta -indoleacetate', 'Methyl beta -indolylacetate', 'NCIOpen2_000050', 'Methyl .beta.-indolylacetate', 'SCHEMBL584367', 'CHEMBL4529044', 'methyl (1H-indol-3-yl)acetate', 'Methyl 1H-indol-3-ylacetate #', '3-Indoleacetic acid methyl ester', 'CHEBI:72782', 'AMY2869', 'DTXSID40172639', 'Methylester of 3-Indoleacetic acid', 'NSC63806', 'beta-Indolylacetic acid methyl ester', 'Methyl ester of 3-indoleacetic acid', '1H-Indole-3-aceticacid,methyl ester', 'beta -indolylacetic acid methyl ester', 'NSC 63806', 's6280', 'AKOS006229746', 'CS-W015940', 'FS-3596', 'HY-W015224', 'SB15032', '1H-indol-3-yl-acetic acid methyl ester', 'SY014240', '(1H-indol-3-yl)-acetic acid methyl ester', 'INDOLYL-3-ACETIC ACID METHYL ESTER', 'A4220', 'M2605', 'Methyl indole-3-acetate, >=99.0% (GC)', 'NS00014874', 'EN300-28648', 'C20635', 'I-1140', '(1H-INDOL-3-YL)ACETIC ACID METHYL ESTER', 'Q27140143', 'Z18279395', 'Methyl indole-3-acetate, analytical standard, suitable for (for IAA Immunoassay Kit, PGR-3)', 'FT-0671862', '1912-33-0', 'Methyl 2-(1H-indol-3-yl)acetate', '1912-33-0']	189.078979	1.40027	missing	mcebio	pluskal_mce_1D2_I3_id
UBORTCNDUKBEOP-UUOKFMHZSA-N	UBORTCNDUKBEOP	O=c1[nH]c(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)cn2	O=c1[nH]c(=O)c2c([nH]1)n([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)cn2	xanthosine	['xanthosine', '146-80-5', 'Xanthine riboside', '9-beta-D-Ribofuranosylxanthine', '2,3-Dihydroxanthosine', 'beta-D-Ribofuranoside, xanthine-9', '9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purine-2,6-diol', 'AI3-52693', 'BM66HT53C3', 'CHEBI:18107', '1H-Purine-2,6-dione, 3,9-dihydro-9-beta-D-ribofuranosyl-', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione', 'xanthosin', 'UNII-BM66HT53C3', '9 beta-D-ribofuranosylxanthine', 'NSC-18930', 'Xanthosine-13C5', '4UO', 'EINECS 205-679-9', 'NSC 18930', 'XANTHOSINE [MI]', 'Xanthosine, 9-beta-D-', '9-D-Ribofuranosylxanthine', 'bmse000128', '2,3-Dihydro-2-oxoinosine', '9-b-D-Ribofuranosylxanthine', '9-delta-Ribofuranosylxanthine', '1H-Purine-2,6-dione, 3,9-dihydro-9-.beta.-D-ribofuranosyl-', 'SCHEMBL133792', 'CHEMBL402439', 'xanthine 9-beta-D-ribofuranoside', 'DTXSID90861829', 'UBORTCNDUKBEOP-UUOKFMHZSA-N', '9-beta-delta-Ribofuranosylxanthine', 's9369', 'AKOS024282554', 'CCG-267285', 'CS-W012243', 'GS-3230', 'HY-W011527', '9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dihydropurine -2,6-dione', '9-.BETA.-D-RIBOFURANOSYL XANTHINE', 'X0008', 'C01762', 'A848549', 'Q408788', '3,9-Dihydro-9-D-ribofuranosyl-1H-purine-2,6-dione', '3,9-Dihydro-9-b-D-ribofuranosyl-1H-purine-2,6-dione', '3,9-Dihydro-9-delta-ribofuranosyl-1H-purine-2,6-dione', '185DA837-1A29-446F-A96C-EBBA1B464566', '9-beta-D-ribofuranosyl-3,9-dihydro-1H-purine-2,6-dione', '3,9-Dihydro-9-beta-delta-ribofuranosyl-1H-purine-2,6-dione', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diol', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-diol', '9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purine-2,6(3H,9H)-dione', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione', '2,3-Dihydro-2-Oxoinosine; Nsc 18930; Stk246877;', 'xanthosine', 'Xanthosine', '146-80-5']	284.075684	-1.6042400000000006	both	mcebio	pluskal_mce_1D2_I3_id
FASDKYOPVNHBLU-SSDOTTSWSA-N	FASDKYOPVNHBLU	CCCNC1CCc2c(C1)sc(N)n2	CCCN[C@@H]1CCc2c(C1)sc(N)n2	Dexpramipexole	['Dexpramipexole', '104632-28-2', '(R)-PRAMIPEXOLE', '(R)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine', 'R-(+)-Pramipexole', 'WI638GUS96', 'KNS-760704', '(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'Dexpramipexole [USAN:INN]', 'UNII-WI638GUS96', '(R)-Pramipexole;R-(+)-Pramipexole;KNS-760704', 'Dexpramipexole (USAN/INN)', 'DEXPRAMIPEXOLE [INN]', 'SCHEMBL74780', 'DEXPRAMIPEXOLE [USAN]', 'MLS006011813', 'CHEMBL249420', 'DEXPRAMIPEXOLE [WHO-DD]', 'DTXSID50146624', 'FASDKYOPVNHBLU-SSDOTTSWSA-N', 'BCP12512', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6R)-', 'BDBM50568780', 'HY-17355B', 'AKOS005555111', 'CS-1196', 'DB15130', 'AC-36724', 'AS-56557', 'SMR004703492', 'NS00008478', 'D09886', 'EN300-123062', 'F19514', 'Q5268345', '(6R)-4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', '(R)-4,5,6,7-TETRAHYDRO-6-(PROPYLAMINO)-BENZOTHIAZOLE-2-AMINE', '2,6-BENZOTHIAZOLEDIAMINE, 4,5,6,7-TETRAHYDRO-N6-PROPYL-, (R)-', '(R)-Pramipexole Dihydrochloride', 'DEXPRAMIPEXOLE DIHYDROCHLORIDE', 'STK621530', '(6R)-N~6~-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '104632-27-1', 'Dexpramipexole (dihydrochloride)', 'SND 919CL2x', 'CHEMBL3216394', 'I9038PKO43', '(R)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine dihydrochloride', '(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride', 'SND-919CL2x', 'KNS-760704 ANHYDROUS', 'UNII-I9038PKO43', 'Dexpramipexole 2Hcl', 'KNS 760704', 'SCHEMBL910147', 'KNS-760704 dihydrochloride', 'DTXSID20920539', 'EX-A398', 'R-(+)-Pramipexole dihydrochloride', 'BDBM50226714', 'HY-17355A', 'AKOS030485953', 'CS-1195', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (R)-', 'DEXPRAMIPEXOLE DIHYDROCHLORIDE ANHYDROUS', 'C71186', 'DEXPRAMIPEXOLE DIHYDROCHLORIDE [WHO-DD]', 'Dexpramipexole dihydrochloride, >=98% (HPLC)', 'A906882', 'Q27280587', '(R)-Pramipexole dihydrochloride;KNS 760704;SND 919CL2X', 'KNS-760704 dihydrochloride(R)-Pramipexole dihydrochloride', '(6R)-6-N-PROPYL-4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOLE-2,6-DIAMINE DIHYDROCHLORIDE', '(R)-6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine dihydrochloride', '(R)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diaminedihydrochloride', '2-Imino-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-6-amine--hydrogen chloride (1/2)', '2,6-BENZOTHIAZOLEDIAMINE, 4,5,6,7-TETRAHYDRO-N(SUP 6)-PROPYL-, HYDROCHLORIDE, (1:2), (6R)-', '(R)-Pramipexole (dihydrochloride); R-(+)-Pramipexole (dihydrochloride); KNS-760704 (dihydrochloride)', 'Dexpramipexole', 'Dexpramipexole (dihydrochloride)', '104632-27-1']	211.114319	1.09217	positive	mcebio	pluskal_mce_1D2_I3_id
TXXHDPDFNKHHGW-ZPUQHVIOSA-N	TXXHDPDFNKHHGW	O=C(O)C=CC=CC(=O)O	O=C(O)/C=C/C=C/C(=O)O	trans,trans-Muconic acid	['trans,trans-Muconic acid', 'MUCONIC ACID', '3588-17-8', '(2E,4E)-hexa-2,4-dienedioic acid', '2,4-Hexadienedioic acid', '(E,E)-Muconic acid', 'trans-trans-muconic acid', '505-70-4', 'Hexa-2,4-dienedioic acid', 'trans, trans-Muconic acid', '1,3-Butadiene-1,4-dicarboxylic acid', '2,4-Hexadienedioic acid, (E,E)-', 'trans,trans-2,4-hexadienedioic acid', 'Muconic acid (trans)', 'trans,trans-Buta-1,3-diene-1,4-dicarboxylic acid', '(E,E)-2,4-hexadienedioic acid', '(2E,4E)-2,4-Hexadienedioic acid', '2E,4E-hexadienedioic acid', '3KD92ZL2KH', 'butadiene-1,4-dicarboxylic acid', 'CHEBI:27036', 'trans,trans-1,3-Butadiene-1,4-dicarboxylic acid', 'NSC16627', 'NSC-16627', 'NSC-66486', 'NSC227902', '(E,E)-muconate', 'NSC 227902', '(E,Z)-Muconic acid', 'trans,cis-muconate', 'CCRIS 3787', '(E,Z)-muconate', 'trans,trans-Muconicacid', 'EINECS 222-724-8', 'NSC 66486', 'UNII-3KD92ZL2KH', 'CCRIS 1452', 'NSC-227902', 'trans muconic acid', 'trans-muconic acid', 'EINECS 208-017-7', 'trans-trans-Muconate', 'NSC 16627', 'trans,cis-muconic acid', '1,4-dicarboxylic acid', 'Hexa-2,4-dienedioate', 'trans,trans muconic acid', 'Hexa-2,4-dienoic aicd', 'Hexa-2,4-dien-disaeure', 'bmse000463', 'MUCONIC ACID [MI]', 'Muconic acid, trans,trans-', 'cis,trans-1,3-butadiene-1,4-dicarboxylate', '(E,E)-2,4-Hexadienedioate', 'SCHEMBL351491', 'MUCONIC ACID (E,E)-', 'trans,trans-MuconsA currencyure', 'CHEMBL1922185', 'DTXSID9052848', 'trans,trans-Muconic acid, 98%', 'CHEBI:38407', '(2E,4E)-2,4-Hexadienedioate', '1,3-Butadiene-1,4-dicarboxylate', 'AMY25149', 'NSC66486', '(2E,4E)-hexa-2,4-dienedioicacid', 'BBL027396', 'LMFA01170124', 'MFCD00002702', 's6168', 'STL146411', 'AKOS005721139', 'MUCONIC ACID (E,E)-FORM [MI]', 'AS-58192', 'LS-13124', '2, (E,E)-', '2, (Z,Z)-', 'DB-221242', 'HY-113247', 'CS-0059406', 'CS-0368395', 'M0473', 'NS00015510', '2,4-HEXADIENEDIOIC ACID, (2E,4E)-', '2,4-HEXADIENEDIOIC ACID, TRANS,TRANS', 'EN300-72316', 'cis,trans-1,3-Butadiene-1,4-dicarboxylic acid', 'D78466', 'EN300-1700270', 'A823017', 'Q2252158', 'W-106650', 'Z2315575149', 'B88F2A39-1177-4E6A-B281-1C0C15DB0E03', '(2E,4E)-2,4-Hexadienedioic Acid;  (E,E)-Muconic acid; NSC 66486; trans,trans-2,4-Hexadienedioic Acid;', 'trans,trans-Muconic acid', 'trans-trans-Muconic acid', '3588-17-8']	142.026609	0.2679999999999999	negative	mcebio	pluskal_mce_1D2_I4_id
JXYGLMATGAAIBU-UHFFFAOYSA-N	JXYGLMATGAAIBU	NCc1c[nH]c2ccccc12	NCc1c[nH]c2ccccc12	(1H-Indol-3-yl)methanamine	['(1H-Indol-3-yl)methanamine', '22259-53-6', '1H-indol-3-ylmethanamine', '3-(aminomethyl)indole', '1H-Indole-3-methanamine', 'Indole-3-methanamine', '1H-Indol-3-ylmethylamine', 'Indol-3-ylmethylamine', '3-aminomethylindole', '3-Indoylmethanamine', '1-(1H-indol-3-yl)methanamine', 'CHEBI:65009', 'MFCD01631210', 'E4P3UW7XBF', '1H-indol-3-ylmethyl amine', 'Indole, 3-(aminomethyl)-', 'CHEMBL6509', 'C-(1H-Indol-3-yl)-methylamine', '3-Indolylmethylamine', '3-(aminomethyl) indole', 'AMI', 'UNII-E4P3UW7XBF', '1H-indol-3-yl-methyl-amine', 'SCHEMBL701395', 'C-(1H-indol-3-yl)methylamine', 'JXYGLMATGAAIBU-UHFFFAOYSA-', 'DTXSID40332897', 'JXYGLMATGAAIBU-UHFFFAOYSA-N', 'CS-D1572', 'BDBM50223899', 'AKOS005203107', 'AB09355', 'SDCCGMLS-0065825.P001', 'AC-29759', 'AM803537', 'DS-10421', 'HY-33893', 'SY026632', 'DB-002002', 'C21601', 'EN300-164849', 'J-500193', 'Q27133571', 'F2113-0337', 'InChI=1/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2', 'LC9', 'BB 0253639', 'FT-0607901', '(1H-Indol-3-yl)methanamine', 'Indole-3-methanamine', '22259-53-6']	146.084398	1.14347	missing	mcebio	pluskal_mce_1D2_I4_id
VAUMDUIUEPIGHM-UHFFFAOYSA-N	VAUMDUIUEPIGHM	Cc1ccc(C=O)s1	Cc1ccc(C=O)s1	13679-70-4	['13679-70-4', '5-METHYL-2-THIOPHENECARBOXALDEHYDE', '5-Methylthiophene-2-carbaldehyde', '5-Methylthiophene-2-carboxaldehyde', '5-Methyl-2-thiophenecarbaldehyde', '2-Formyl-5-methylthiophene', '2-Thiophenecarboxaldehyde, 5-methyl-', '5-Methyl-2-thiophene carboxaldehyde', '5-Methyl-2-formylthiophene', '5-Methylthiophene-2-aldehyde', '5-Methyl-2-thenaldehyde', '5-Methyl-2-thiophencarboxaldehyde', 'FEMA No. 3209', 'thiophene, 2-Methyl, 5-formyl', '5-METHYL-2-THIOPHENE-CARBOXALDEHYDE', 'Thiophen-2-carboxaldehyde, 5-methyl', '5-Methyl-2-thienylcarbaldehyde', 'UDF14S002L', 'DTXSID0047169', '5-Methyl-2-carboxaldehyde-thiophene', 'MFCD00005434', 'NSC-87542', 'bread thiophene', 'UNII-UDF14S002L', '5-Methly-2-thiophenecarboxaldehyde', 'NSC87542', 'EINECS 237-178-6', 'NSC 87542', 'SCHEMBL40949', '5-methyl-2-thiophenealdehyde', '5-methylthiophene carbaldehyde', 'BIDD:GT0340', '5-methyl-thiophene-2-aldehyde', '5-methyl thiophenecarboxaldehyde', '5-methyl-2-thiophencarbaldehyde', '5-methyl-2-thiphenecarbaldehyde', 'CHEMBL3186212', 'DTXCID8027169', '5-methyl-thiophene-2-carbaldehyde', 'CHEBI:179842', '2-methylthiophene-5-carboxaldehyde', '2-METHYL-5-FORMYLTHIOPHENE', '5-methyl-thiophene-2-carboxaldehyde', 'BCP27449', 'Tox21_302636', 'STL584026', 'AKOS000120440', 'AB00417', 'AC-7208', 'CS-W018539', '5-Methyl-2-thiophenecarboxaldehyde, FG', 'NCGC00256921-01', '5-Methyl-2-thiophenecarboxaldehyde, 98%', 'AM803182', 'AS-15637', 'HY-34465', 'PD157940', 'SY005122', 'CAS-13679-70-4', 'DB-003544', 'M0911', 'NS00021002', 'EN300-20401', 'A15213', 'F11208', 'W-108999', 'Q27291030', '5-Methyl-2-thiophenecarboxaldehyde, analytical standard', 'F2190-0598', 'Z104478048', 'InChI=1/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H', '2-THIOPHENECARBONYL,5-METHYL-', 'FT-0620676', '13679-70-4', '5-Methyl-2-thiophenecarboxaldehyde', '13679-70-4']	126.013936	1.7596	missing	mcebio	pluskal_mce_1D2_I4_id
UCQUAMAQHHEXGD-UHFFFAOYSA-N	UCQUAMAQHHEXGD	CC(=O)c1cc(O)c(O)cc1	CC(=O)c1cc(O)c(O)cc1	3',4'-Dihydroxyacetophenone	"[""3',4'-Dihydroxyacetophenone"", '1197-09-7', '3,4-DIHYDROXYACETOPHENONE', '1-(3,4-Dihydroxyphenyl)ethanone', 'Qingxintong', 'Acetopyrocatechol', 'Ethanone, 1-(3,4-dihydroxyphenyl)-', '4-Acetylpyrocatechol', '4-Acetopyrocatechol', '1-(3,4-dihydroxyphenyl)ethan-1-one', '4-Acetocatechol', ""Acetophenone-3',4'-dihydroxy"", '07OQ35LVBK', 'CHEBI:19868', 'MFCD00016439', '1-[3,4-bis(oxidanyl)phenyl]ethanone', 'Acetylpyrocatechol', 'UNII-07OQ35LVBK', '4-acetylcatechol', ""Acetophenone, 3',4'-dihydroxy-"", 'Dihydroxyacetophenone; 98%', 'SCHEMBL144106', 'CHEMBL243161', ""3\\',4\\'-dihydroxyacetophenone"", 'Acetopyrocatechol 4-Acetocatechol', 'CHEBI:69446', 'DTXSID30152546', '4-ACETYL-1,2-BENZENEDIOL', '1-(3,4-Dihydroxyphenyl)-Ethanone', 'BCP27931', 'HY-N1775', '1-(3,4-Dihydroxyphenyl)ethanone #', 'dihydroxyacetophenone (mixed isomers)', 'TD1322', 'AKOS002231977', 'CS-W008953', 'GS-3459', '1-(3,4-Dihydroxyphenyl)ethanone, 9CI', 'SY038279', 'D2345', '1-(3,4-DIHYDROXYPHENYL)-1-ETHANONE', 'EN300-174814', 'A804342', 'AE-641/00345018', 'Q222992', 'J-004179', 'Z234853536', ""1-(3,4-dihydroxyphenyl)ethanone;3',4'-Dihydroxyacetophenone"", '3-METHYL-4-OXO-3,4-DIHYDRO-PHTHALAZINE-1-CARBOXYLICACIDHYDRAZIDE', '3 inverted exclamation mark ,4 inverted exclamation mark -Dihydroxyacetophenone', 'HFO', ""3,4'-dihydroxyacetophenone"", 'dihydroxyacetophenone,3,4-', 'FT-0633465', 'FT-0693227', '3,4-DHAP', ""3',4'-Dihydroxyacetophenone"", ""3',4'-Dihydroxyacetophenone"", '1197-09-7']"	152.047344	0.32087	negative	mcebio	pluskal_mce_1D2_I4_id
KJIOQYGWTQBHNH-UHFFFAOYSA-N	KJIOQYGWTQBHNH	CCCCCCCCCCCO	CCCCCCCCCCCO	1-UNDECANOL	['1-UNDECANOL', 'Undecan-1-ol', '112-42-5', 'Undecyl alcohol', 'Undecanol', 'n-Undecanol', 'n-Undecyl alcohol', 'Hendecanoic alcohol', 'Hendecyl alcohol', '1-Hendecanol', 'Alcohol C-11', 'n-Hendecylenic alcohol', 'Tip-Nip', '1-Undecyl alcohol', 'n-Undecan-1-ol', 'Decyl carbinol', 'C11 alcohol', 'Neodol 1', 'FEMA No. 3097', 'Alcohol C11', 'Undecanol-(1)', 'NSC 403667', '30207-98-8', 'DTXSID0026915', 'CHEBI:87499', '06MJ0P28T3', 'NSC-403667', 'DTXCID706915', 'Alcohol, undecyl', 'CAS-112-42-5', 'UMQ', 'UNA', 'HENDECANOL', 'HSDB 1089', 'EINECS 203-970-5', 'BRN 1698334', 'Decane, hydroxymethyl deriv.', 'UNII-06MJ0P28T3', 'AI3-00330', 'Neoflex 11', 'Pri-n-undecyl alcohol', '1-Undecanol, 99%', 'Dlcohol c-11 undecylic', 'EC 203-970-5', '1-UNDECANOL [HSDB]', 'SCHEMBL20655', 'n-C11H23OH', 'Undecyl alcohol, 97%, FG', '4-01-00-01835 (Beilstein Handbook Reference)', 'UNDECYL ALCOHOL [FCC]', 'UNDECYL ALCOHOL [FHFI]', 'UNDECYL ALCOHOL [INCI]', 'CHEMBL444525', 'AMY5947', 'Tox21_201585', 'Tox21_300548', 'LMFA05000144', 'MFCD00004751', 'NSC403667', 's9450', 'STL280304', 'AKOS009031434', 'CS-W004292', 'HY-W004292', '6-(methylamino)pyridin-3-ylboronic?acid', 'NCGC00164024-01', 'NCGC00164024-02', 'NCGC00164024-03', 'NCGC00254401-01', 'NCGC00259134-01', '1-Undecanol, purum, >=98.0% (GC)', '143819-62-9', 'BP-31088', 'LS-14031', 'NS00006811', 'U0005', 'EN300-20041', 'Q161686', 'J-002774', 'F8881-3903', 'Z104476546', 'FT-0608326', '1-UNDECANOL', '1-Undecanol', '112-42-5']	172.182715	3.5095000000000023	missing	mcebio	pluskal_mce_1D2_I4_id
XQDNFAMOIPNVES-UHFFFAOYSA-N	XQDNFAMOIPNVES	COc1cc(OC)cc(O)c1	COc1cc(OC)cc(O)c1	3,5-Dimethoxyphenol	['3,5-Dimethoxyphenol', '500-99-2', 'Taxicatigenin', 'Phloroglucinol dimethyl ether', 'Phenol, 3,5-dimethoxy-', '1-Hydroxy-3,5-dimethoxybenzene', 'MFCD00008388', 'CHEBI:88715', '23UXW8136A', 'NSC-70955', '3,5-dimethoxy phenol', 'UNII-23UXW8136A', 'EINECS 207-917-7', 'NSC 70955', 'Phenol,5-dimethoxy-', '3,5-dimethoxy-phenol', '3 pound not5-Dimethoxyphenol', '3,5-Dimethoxyphenol, 99%', 'SCHEMBL233829', 'CHEMBL462989', 'DTXSID7075426', 'HMS1715K12', 'NSC70955', 'STR06179', 'BBL101113', 's6071', 'STL554909', 'AKOS000121581', 'AM83169', 'CS-W001117', 'HY-W001117', '1-3-5-TRIMETHOXYBENZENE_met001', 'AC-11324', 'SY035504', 'DB-022082', 'NS00032004', 'P0320', 'EN300-16614', 'F17066', 'A827974', 'W-105986', 'Q27160623', 'Z56347218', 'F0001-1304', 'InChI=1/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H', 'FT-0614645', '3,5-Dimethoxyphenol', '3,5-Dimethoxyphenol', '500-99-2']	154.062994	0.0221699999999999	missing	mcebio	pluskal_mce_1D2_I4_id
ATFVTAOSZBVGHC-UHFFFAOYSA-N	ATFVTAOSZBVGHC	OC1COC(O)CO1	OC1COC(O)CO1	1,4-Dioxane-2,5-diol	['1,4-Dioxane-2,5-diol', '23147-58-2', 'Glycolaldehyde dimer', '2,5-Dihydroxy-1,4-dioxane', '14-Dioxane-25-diol', 'Glycoaldehyde dimer', 'Hydroxyacetaldehyde dimer', 'MFCD00012133', 'Glycoaldehyde dimer [MI]', 'UNII-JNG39F464R', '2,5-DIHYDROXY-P-DIOXANE', 'Glykolaldehyd-dimer', '[1,4]dioxane-2,5-diol', 'SCHEMBL52731', '[1,4]-dioxan-2,5-diol', '1,4-Dioxane-2,5-diol #', 'JNG39F464R', 'DTXSID60945822', 'CHEBI:166511', 'BCP23274', 's3334', 'AKOS015856379', 'CS-W004661', 'GS-6664', 'HY-W004661', 'PB11588', 'SY014400', 'DB-005875', 'A4896', 'AM20090246', 'EN300-84590', 'J-015008', '(1S,2S)-FMOC-2-AMINOCYCLOPENTANECARBOXYLICACID', 'Glycerol aldehyde dimer', 'ACT02700', 'FT-0602682', '1,4-Dioxane-2,5-diol', '1,4-Dioxane-2,5-diol', '23147-58-2']	120.042259	-1.33	missing	mcebio	pluskal_mce_1D2_I4_id
QZVHYFUVMQIGGM-UHFFFAOYSA-N	QZVHYFUVMQIGGM	CCCCCCc1cccs1	CCCCCCc1cccs1	2-Hexylthiophene	['2-Hexylthiophene', '18794-77-9', '2-n-Hexylthiophene', 'Thiophene, 2-hexyl-', '2-hexyl-thiophene', 'Hexylthiophene', 'MFCD00022535', 'Thiophene, hexyl-', '82479467Q1', 'EINECS 242-579-4', 'UNII-82479467Q1', '2-Hexylthiophene, 97%', 'SCHEMBL28940', '2-HEXYLTHIOPHENE [FHFI]', 'FEMA NO. 4137', 'DTXSID50172120', 'CHEBI:168978', 'AKOS015839652', 'CS-W020022', 'AS-18185', 'HY-34544', 'PD157941', 'SY048429', 'DB-044661', 'H1350', 'NS00021791', 'EN300-197567', 'J-509561', 'Q27269300', '2-hexyl thiophene', '2- ? Hexylthiophene', 'FT-0613154', '2-Hexylthiophene', '2-Hexylthiophene', '18794-77-9']	168.097272	3.8161900000000015	missing	mcebio	pluskal_mce_1D2_I4_id
MDYOLVRUBBJPFM-UHFFFAOYSA-N	MDYOLVRUBBJPFM	O=c1cccccc1O	O=c1cccccc1O	Tropolone	['Tropolone', '533-75-5', '2-Hydroxycyclohepta-2,4,6-trienone', 'Purpurocatechol', '2-hydroxycyclohepta-2,4,6-trien-1-one', '2-Hydroxy-2,4,6-cycloheptatrien-1-one', '2,4,6-Cycloheptatrien-1-one, 2-hydroxy-', '2-Hydroxytropone', '2-Hydroxy-2,4,6-cycloheptatrienone', 'MFCD00004158', 'NSC89303', '2-Hydroxy-2,4,6-cycloheptatriene-1-one', '7L6DL16P1T', 'CHEMBL121188', 'DTXSID8049416', 'CHEBI:79966', 'NSC-89303', 'CCRIS 6609', 'EINECS 208-577-2', 'NSC 89303', 'BRN 1904978', 'UNII-7L6DL16P1T', 'Tropomyosins', '0TR', 'Tropolone, 98%', 'TROPOLONE [MI]', 'TROPOLONE [INCI]', '.ALPHA.-TROPOLONE', 'NCIMech_000829', 'TROPOLONE [WHO-DD]', 'SCHEMBL42739', '4-08-00-00159 (Beilstein Handbook Reference)', 'DTXCID7029376', 'SCHEMBL14016544', 'HY-N7135', 'Tox21_202924', 'AC1614', 'BDBM50236983', 'CCG-35867', 's5688', '2-Hydroxy-cyclohepta-2,4,6-trienone', 'AKOS015900394', 'Tropolone, purum, >=98.0% (GC)', 'CS-W013560', '2,6-Cycloheptatrien-1-one, 2-hydroxy-', 'NCGC00260470-01', 'AC-25757', 'AS-14018', 'CAS-533-75-5', 'NCI60_041986', 'SY009930', '2-hydroxy-2,4,6-cycloheptatrien -1-one', 'DB-052324', 'NS00032738', 'T0606', 'EN300-124250', '(2E,4Z,6Z)-2-hydroxycyclohepta-2,4,6-trienone', 'A829552', 'W-105743', 'Q19952843', 'F0001-1377', 'InChI=1/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9', 'FT-0632328', 'Tropolone', 'Tropolone', '533-75-5']	122.036779	1.1898799999999998	missing	mcebio	pluskal_mce_1D2_I4_id
ZQISRDCJNBUVMM-YFKPBYRVSA-N	ZQISRDCJNBUVMM	NC(CO)Cc1cnc[nH]1	N[C@H](CO)Cc1cnc[nH]1	L-histidinol	['L-histidinol', 'histidinol', '4836-52-6', '(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol', '(S)-histidinol', 'CHEBI:16255', '(S)-beta-Amino-1H-imidazole-4-propanol', 'Imidazole C-4(5) deriv. 4', '(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol', '(2S)-2-AMINO-3-(3H-IMIDAZOL-4-YL)PROPAN-1-OL', 'Hisol', '1H-Imidazole-4-propanol, beta-amino-, (S)-', 'SCHEMBL65205', 'BDBM7952', 'CHEMBL278081', 'DTXSID50863460', 'BDBM50472549', 'AKOS006348033', 'AKOS024283491', 'NCGC00142597-01', '4-[(S)-2-amino-3-hydroxypropyl]imidazole', 'CS-0056196', 'NS00014870', '2-Amino-3-(1H-imidazol-4-yl)-1-propanol #', 'C00860', 'EN300-333079', 'H-2501', '(S)-2-amino-3-(1H-imidazol-4-yl)-propan-1-ol', 'Q27101817', '1596-64-1', 'L-Histidinol (dihydrochloride)', 'L-Histidinol dihydrochloride', 'L-(-)-Histidinol dihydrochloride', '(S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride', 'beta-Aminoimidazole-4-propanol dihydrochloride', 'EINECS 216-482-2', 'L-Histidinol DiHCl', '(S)-2-Amino-3-(4-imidazolyl)propanol dihydrochloride', 'Imidazole-4-propanol, beta-amino-, dihydrochloride', '(S)-beta-Amino-1H-imidazole-4-propanol dihydrochloride', '(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol;dihydrochloride', 'l-histidinol 2 hcl', '(2S)-2-amino-3-(1H-imidazole-1,3-diium-4-yl)propan-1-ol;dichloride', '(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride', 'histidinol dihydrochloride', 'l-histidinol 2hcl', 'MFCD00078058', 'H-His-ol.2HCl', '1H-Imidazole-4-propanol, beta-amino-, dihydrochloride, (S)-', 'bmse000448', 'SCHEMBL2933', 'DTXSID90880030', 'CHEBI:181417', '1H-Imidazole-4-propanol, beta-amino-, dihydrochloride, (S)- (9CI)', 'AKOS015962348', 'CS-W014949', 'GS-6659', 'HY-W014233', 'AC-16617', 'L-Histidinol dihydrochloride, >=98 (TLC)', 'EN300-333078', 'H-2500', 'A810054', 'Z2697164739', '(S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-oldihydrochloride', 'L-histidinol', 'L-Histidinol (dihydrochloride)', '1596-64-1']	141.090212	-0.7829100000000004	both	mcebio	pluskal_mce_1D2_I5_id
HQGPKMSGXAUKHT-BYPYZUCNSA-N	HQGPKMSGXAUKHT	COC(=O)C1CCC(=O)N1	COC(=O)[C@@H]1CCC(=O)N1	4931-66-2	['4931-66-2', 'Methyl L-pyroglutamate', 'Methyl (S)-(+)-2-pyrrolidone-5-carboxylate', 'L-PYROGLUTAMIC ACID METHYL ESTER', 'Methyl 5-oxo-L-prolinate', 'methyl (2S)-5-oxopyrrolidine-2-carboxylate', 'Methyl pyroglutamate', '(S)-Methyl 5-oxopyrrolidine-2-carboxylate', 'Proline, 5-oxo-, methyl ester', 'Methyl (S)-Pyroglutamate', 'MFCD00080931', 'Methyl (S)-2-pyrrolidone-6-carboxylate', 'methyl(S)-(+)-2-pyrrolidone-5-carboxylate', 'H-Pyr-OMe', 'L-Proline, 5-oxo-, methyl ester', 'Methyl 5-oxo-2-pyrrolidinecarboxylate #', 'EINECS 225-567-3', '(+)-L-Pyroglutamic acid methyl ester', 'pyroglutamic methyl ester', 'SCHEMBL78947', 'pyroglutamic acid methyl ester', '5-Oxo-d-proline methyl ester', '(S)-5-oxoproline methyl ester', 'CHEMBL4238146', 'DTXSID00197767', '(L)-pyroglutamic acid methyl ester', 'CS-D0637', '(S)-Pyroglutamic Acid Methyl Ester', 'BBL101837', 'STL555634', 'AKOS000280633', 'AKOS005145517', '(S)-methyl 2-pyrrolidone-5-carboylate', '(S)-5-(Methoxycarbonyl)-2-pyrrolidone', 'AS-38129', 'HY-32291', 'methyl (2S)-5-pyrrolidone-2-carboxylate', 'Methyl (S)-5-Oxopyrrolidine-2-carboxylate', '(S)-methyl 5-oxo-pyrrolidine-2-carboxylate', 'A7376', 'AM20100208', 'M2198', 'methyl (S){+)-2-pyrrolidone-5-carboxylate', 'Methyl ester of L-Pyrrolidonecarboxylic acid', 'methyl(s)-(+)-2 pyrrolidone-5-carboxylate', 'NS00031891', 'EN300-132496', 'P-8580', 'J-517904', 'Methyl (S)-(+)-2-pyrrolidone-5-carboxylate, 97%', '(s)-5-oxo-pyrrolidine-2-carboxylic acid methyl ester', '(S)-5-Oxopyrrolidine-2-carboxylic Acid Methyl Ester', 'L-Pyroglutamic acid methyl', 'ACT08191', '(S)-(+)-Methyl 5-oxopyrrolidine-2-carboxylate', '(S)-Methyl 5-oxopyrrolidine-2-carboxylate; L-Pyroglutamic acid methyl ester', '4931-66-2', 'Methyl L-pyroglutamate', '4931-66-2']	143.058243	-0.5620000000000003	missing	mcebio	pluskal_mce_1D2_I5_id
KBOJOGQFRVVWBH-ZETCQYMHSA-N	KBOJOGQFRVVWBH	CC(=O)NC(Cc1cnc[nH]1)C(=O)O	CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	N-Acetyl-L-histidine	['N-Acetyl-L-histidine', 'N-Acetylhistidine', '2497-02-1', '(S)-2-ACETAMIDO-3-(1H-IMIDAZOL-4-YL)PROPANOIC ACID', 'N2-Acetylhistidine', 'L-Histidine, N-acetyl-', 'Histidine, N-acetyl-, L-', 'K9T7JPU4ML', 'N(2)-acetyl-L-histidine', '.alpha.-N-Acetyl-L-histidine', 'CHEBI:16437', '(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid', 'acetyl-l-histidine', '.alpha.-N-Acetylhistidine', 'Histidine, N-acetyl-', 'NSC-118364', 'n-acetyl histidine', 'N-alpha-L-histidine', 'Ac-His-OH', 'UNII-K9T7JPU4ML', 'SCHEMBL61371', '(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoic acid', 'CHEMBL3251664', 'DTXSID001335440', 'N.ALPHA.-ACETYL-L-HISTIDINE', 'EINECS 219-678-6', 'MFCD00005206', 'N-.ALPHA.-ACETYL-L-HISTIDINE', 'AKOS006238364', 'FS-4648', 'NSC 118364', 'WR-177589A', 'A0873', 'CS-0146996', 'NS00045817', 'C02997', 'EN300-196320', 'F88223', 'A817581', 'Q27101905', 'Z1741970635', '(2S)-2-(acetylamino)-3-(1H-imidazol-5-yl)propanoic acid', 'N-Acetyl-L-histidine Monohydrate', 'Nalpha-Acetyl-L-histidine', '39145-52-3', 'N-Acetyl-L-histidine (monohydrate)', 'ac-his-oh.h2o', 'Acetyl histidine', 'Ac-His-OH H2O', 'N-Acetyl-L-histidine hydrate', 'L-N-acetylhistidine monohydrate', 'L-Histidine, N-acetyl-, monohydrate', '(2S)-2-(Acetylamino)-3-(1H-imidazol-4-yl)propanoic acid hydrate', 'PQ2TC3X11O', '(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoic acid;hydrate', 'UNII-PQ2TC3X11O', 'Ac-L-His-OH H2O', 'Ac-L-His-OH.H2O', 'acetylhistidine monohydrate', '2-acetamido-3-(1H-imidazol-5-yl)propanoic acid hydrate', 'Acetyl-L-histidine monohydrate', 'Nalpha-Acetyl-L-Histidine H2O', 'SCHEMBL6933673', 'SCHEMBL8680774', 'ACETYL HISTIDINE [INCI]', 'DTXSID901021292', 'N-ACETYLHISTIDINE MONOHYDRATE', 'MFCD00149320', 'N-|A-Acetyl-L-histidine monohydrate', 'AKOS024464820', 'AKOS037748826', 'AM81803', 'CS-W014896', 'FD21676', 'HY-W014180', 'AS-49156', 'EN300-198771', 'L-HISTIDINE, N-ACETYL-, HYDRATE (1:1)', 'A824425', 'Q27286699', '(2S)-2-ACETAMIDO-3-(1H-IMIDAZOL-4-YL)PROPANOIC ACID HYDRATE', 'N-Acetyl-L-histidine', 'N-Acetyl-L-histidine (monohydrate)', '39145-52-3']	197.080041	-0.5132100000000006	both	mcebio	pluskal_mce_1D2_I5_id
GZCGUPFRVQAUEE-VANKVMQKSA-N	GZCGUPFRVQAUEE	O=CC(O)C(O)C(O)C(O)CO	O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	L-Glucose	['L-Glucose', '921-60-8', 'L-(-)-Glucose', 'Levoglucose', '(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal', 'L(-)-Glucose', 'aldehydo-L-glucose', 'Levoglucose [USAN]', 'aldehydo-L-gluco-hexose', 'MFCD00148913', '02833ISA66', 'Glucose, (L)-Isomer', '3458-28-4', 'EINECS 213-068-3', 'Levoglucose [USAN:INN]', 'BRN 1724626', 'L-aGlucose', 'UNII-02833ISA66', '(1) glucose', 'GLUCOSE, L-', 'LEVOGLUCOSE [INN]', 'L-(-)-Glucose, anhydrous', 'LEVOGLUCOSE [WHO-DD]', '4-01-00-04327 (Beilstein Handbook Reference)', 'GTPL4719', 'SCHEMBL5506224', 'CHEBI:37626', 'L-(-)-Glucose, >=99%', '201417-01-8', 'GEO-04663', 's3131', 'AKOS024438167', 'CS-W010758', 'DB12970', 'FS-5674', 'HY-W010042', 'NS00079611', 'Q3266724', '41846-87-1', 'DTXSID101015237', 'WURCS=2.0/1,1,0/[o1211h]/1/', 'L-Glucose', 'L-Glucose', '921-60-8']	180.063388	-3.3788000000000005	negative	mcebio	pluskal_mce_1D2_I5_id
OVWYEQOVUDKZNU-UHFFFAOYSA-N	OVWYEQOVUDKZNU	Cc1cc(C=O)ccc1	Cc1cc(C=O)ccc1	3-Methylbenzaldehyde	['3-Methylbenzaldehyde', 'M-TOLUALDEHYDE', '620-23-5', '3-tolualdehyde', 'Benzaldehyde, 3-methyl-', 'm-Methylbenzaldehyde', '3-Tolylaldehyde', 'm-Tolyl aldehyde', 'm-Toluylaldehyde', '3-methyl-benzaldehyde', 'M-Tolualdehyde, stabilized', 'MFCD00003374', 'OWH6650C4Y', 'NSC-1244', 'NSC-89859', '3-methyl benzaldehyde', 'NSC 1244', 'EINECS 210-632-0', 'NSC 89859', 'UNII-OWH6650C4Y', 'm-tolylaldehyde', 'metatolualdehyde', 'AI3-02278', 'HSDB 7691', 'm-toluic aldehyde', 'm-Tolualdehyde, b', 'm-methyl benzaldehyde', 'meta-methylbenzaldehyde', 'M-FORMYLTOLUENE', 'm-Tolualdehyde, 97%', 'TOLUALDEHYDE,M-', 'META TOLUALDEHYDE', 'TOLUALDEHYDE, M-', 'bmse000552', 'NCIOpen2_001577', '3-CH3C6H4CHO', 'SCHEMBL65797', '3-Methylbenzaldehyde, stab. with 0.1% hydroquinone', 'CHEMBL4475423', 'DTXSID6060717', 'BDBM85649', 'CHEBI:28476', 'NSC1244', '3-METHYLPHENYLCARBOXALDEHYDE', 'm-Tolualdehyde, analytical standard', '3-METHYLBENZALDEHYDE [HSDB]', 'NSC89859', 'FEMA NO. 3068, M-', 'AC8308', 'STL194066', 'AKOS000119450', 'AC-2438', 'AS-14544', 'HY-78086', 'SY001146', 'CS-0007820', 'NS00013241', 'T0258', 'EN300-20440', 'C07209', 'A833543', 'doi:10.14272/OVWYEQOVUDKZNU-UHFFFAOYSA-N.1', 'J-512886', 'Q26828654', 'F2190-0581', 'Z104478208', 'InChI=1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H', '3-methylbenzaldehyde;3-Methylbenzaldehyde, stab. with 0.1% hydroquinone', '3-Methyl-Benzaldehyd', 'meta-tolyl aldehyde', 'FT-0629011', '3-Methylbenzaldehyde', 'm-Tolualdehyde', '620-23-5']	120.057515	1.6981	missing	mcebio	pluskal_mce_1D2_I5_id
HPEUJPJOZXNMSJ-UHFFFAOYSA-N	HPEUJPJOZXNMSJ	CCCCCCCCCCCCCCCCCC(=O)OC	CCCCCCCCCCCCCCCCCC(=O)OC	METHYL STEARATE	['METHYL STEARATE', '112-61-8', 'Methyl octadecanoate', 'Octadecanoic acid, methyl ester', 'Stearic acid methyl ester', 'Methyl n-octadecanoate', 'Stearic acid, methyl ester', 'Metholene 2218', 'Kemester 9718', 'Kemester 9018', 'Methyl Stearate-1-13C', 'Emery 2218', 'n-Octadecanoic acid methyl ester', 'METHYLSTEARATE', 'NSC 9418', 'HSDB 2901', 'UNII-8D4NXF3ZH7', 'Methyl-d3Stearate', 'EINECS 203-990-4', '8D4NXF3ZH7', 'OCTADECANOIC ACID,METHYL ESTER', 'BRN 1786213', 'Kemester 4516', 'AI3-07960', 'NSC-9418', 'MFCD00009005', 'DTXSID2047640', 'Methyl ester of octadecanoic acid', 'n-Octadecanoic acid, methyl ester', 'EC 203-990-4', '4-02-00-01216 (Beilstein Handbook Reference)', 'WE(1:0/18:0)', 'METHYL STEARATE (II)', 'METHYL STEARATE [II]', 'METHYL STEARATE (USP-RS)', 'METHYL STEARATE [USP-RS]', 'Octadecanoic acid-methyl ester', 'C18 FAME', 'PASTELL M 180', 'SCHEMBL39262', 'octadecanoic acid methyl ester', 'METHYL STEARATE [HSDB]', 'METHYL STEARATE [INCI]', 'WLN: 17VO1', 'DTXCID0027640', 'Methyl stearate, >=96%, FG', 'Methyl stearate, ~99% (GC)', 'CHEBI:69188', 'NSC9418', 'CS-D1357', 'HY-B1934', 'Methyl stearate, analytical standard', 'LMFA07010474', 's5756', 'STL281377', 'AKOS015901560', 'STEARIC ACID METHYL ESTER [MI]', 'AC-35013', 'BS-43767', 'SY027457', 'methyl stearate [standard material for gc]', 'DB-003728', 'Octadecanoic acid methyl ester (FAME MIX)', 'NS00001076', 'S0080', 'S0312', 'G75931', 'A894565', '4-METHOXY-BENZENECARBODITHIOICACIDMETHYLESTER', 'J-010357', 'W-108643', 'Q27137527', '6A62CF35-4D1C-47C0-8186-CAB436C59C3F', 'Methyl stearate, certified reference material, TraceCERT(R)', 'Methyl stearate, European Pharmacopoeia (EP) Reference Standard', 'Methyl stearate, United States Pharmacopeia (USP) Reference Standard', 'Methyl Stearate; Octadecanoic acid methyl ester; Methyl octadecanoate', 'InChI=1/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H', 'Methyl stearate-[13C18]', 'FT-0628807', 'FT-0672122', 'METHYL STEARATE', 'Methyl stearate', '112-61-8']	298.28718	6.420900000000007	positive	mcebio	pluskal_mce_1D2_I5_id
GBXSMTUPTTWBMN-XIRDDKMYSA-N	GBXSMTUPTTWBMN	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	enalapril	"['enalapril', '75847-73-3', 'Enalaprila', 'Enalaprilum', 'Enalapril Richet', 'Vasotec', 'Bonuten', 'Gadopril', 'Olinapril', 'analapril', 'Enaladex', 'Enalaprilum [INN-Latin]', 'Enalaprila [INN-Spanish]', 'UNII-69PN84IO1A', 'Enalapril (INN)', 'Epaned', '69PN84IO1A', 'CHEBI:4784', 'DTXSID5022982', 'C09AA02', 'CHEMBL578', '(S)-1-(N-(1-(Ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline', ""1-(N-((S)-1-Carboxy-3-phenylpropyl)-L-alanyl)-L-proline 1'-ethyl ester"", 'DTXCID202982', 'L-Proline, N-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-', '(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid', 'NCGC00021569-04', 'ENALAPRIL [INN]', '((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl-L-proline', 'Enalaprilum (INN-Latin)', 'L-Proline, 1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-, (S)-', 'Enalaprila (INN-Spanish)', 'ENALAPRIL (MART.)', 'ENALAPRIL [MART.]', '(2S)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid', '(S)-1-{(S)-2-[1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino]-propionyl}-pyrrolidine-2-carboxylic acid', 'N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline', '76095-16-4', 'HSDB 6529', 'Enalapril (TN)', '(S)-1-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)pyrrolidine-2-carboxylic acid', 'CAS-75847-73-3', 'Enalapril [INN:BAN]', 'L-Proline, N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl-', 'N-((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl-L-proline', '(S)-1-((S)-2-(1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino)-propionyl)-pyrrolidine-2-carboxylic acid', 'Enalaprilum (Latin)', 'Enalapril, AldrichCPR', 'Spectrum_001307', 'ENALAPRIL [MI]', 'SCHEMBL18', 'Prestwick3_000314', 'Spectrum2_001455', 'Spectrum3_001478', 'Spectrum4_000008', 'Spectrum5_001107', 'ENALAPRIL [VANDF]', 'ENALAPRIL [WHO-DD]', 'BSPBio_000308', 'BSPBio_003035', 'KBioGR_000355', 'KBioSS_001787', 'BIDD:GT0751', 'DivK1c_000408', 'SPBio_001349', 'BPBio1_000340', 'GTPL6322', 'KBio1_000408', 'KBio2_001787', 'KBio2_004355', 'KBio2_006923', 'KBio3_002535', 'NINDS_000408', 'HMS2090E08', 'HY-B0331', 'Tox21_110872', 'BDBM50017129', 'N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl-L-proline', 'AKOS025310615', 'Tox21_110872_1', 'DB00584', 'IDI1_000408', 'NCGC00016932-01', 'NCGC00021569-05', 'NCGC00021569-06', 'NCGC00021569-09', 'SBI-0051691.P002', 'CAS-76095-16-4', 'NS00008385', 'C06977', 'D07892', 'H10947', 'AB00053615-17', 'AB00053615-18', 'AB00053615_19', 'AB00053615_20', 'EN300-7481394', 'A838525', 'A838609', 'Q422185', 'BRD-K57545991-050-16-5', 'N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl-', 'N-(1(S)-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl-L-proline', 'N-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-L-alanyl-L-proline', 'N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl-L-proline', 'Nalpha -[(S)-1-ethoxycarbonyl-3-phenylpropyl]-L-alanyl-L-proline', '(S)-1-[N-[1-(ethoxycarbonyl)-3- phenylpropyl]-L-alanyl]-L-proline', '(s)-1-(n-(1-(ethoxycarbonyl)-3-phenylpropyl)-l-alanyl)-l-proline;Enalapril maleate salt', '(SSS)1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid', '(2S)-1-[(2S)-2-[[(1R)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]pyrrolidine-2-carboxylic acid; maleic acid', '(S)-1-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)pyrrolidine-2-carboxylicacid', '(S)-1-((S)-2-((R)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)pyrrolidine-2-carboxylic acid', '(S)-1-[(R)-2-((R)-1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid', '(S,S,S)-1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid (Enalapril)', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid(enalapril)', '2-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid(enalapril)', 'MK-421', 'Enalapril Maleate Usp Xxi', 'MFCD00865774', 'Enalapril (maleate)', 'Enalapril maleate', 'Renitec', 'Glioten', 'Enalapril maleate salt', 'Enapren', 'Innovace', 'Naprilene', 'Renivace', 'Xanef', 'Baripril', 'Benalapril', 'Crinoren', 'Hipoartel', 'Amprace', 'Dabonal', 'Enacard', 'Reniten', 'Pres', 'Renitek', 'MK-421 Maleate', 'enalapril hydrogen maleate', 'NSC-758143', '(S,S,S)-Enalapril Maleate', '(S)-1-(N-(1-(Ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline maleate (1:1)', 'MLS000028657', 'CHEBI:4785', '9O25354EPJ', 'Enalapril maleate (Vasotec)', 'N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl-L-proline maleate (1:1)', '(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid', 'Acetensil', 'Alphrin', 'Analept', 'Benalipril', 'Biocronil', 'Controlvas', 'Converten', 'Convertin', 'Coprilor', 'Coroldil', 'Defluin', 'Denapril', 'Ecapril', 'Elfonal', 'Enaladil', 'Enalasyn', 'Enapres', 'Enapril', 'Enaprin', 'Enarenal', 'Eupressin', 'Feliberal', 'Innovade', 'Inoprilat', 'Invoril', 'Konveril', 'Lipraken', 'Lotrial', 'Minipril', 'Naritec', 'Neotensin', 'Norpril', 'Pressotec', 'Prilenap', 'Regomed', 'Renavace', 'Repantril', 'Ristalen', 'SMR000058883', 'Tensazol', 'Vapresan', 'Vasopril', 'Enaloc', 'Enaril', 'Herten', 'Hipten', 'Hytrol', 'Lapril', 'Mapryl', 'Mepril', 'Palane', 'Presil', 'Pulsol', 'Sintec', 'Tenace', 'Unaril', 'Atens', 'Ednyt', 'Envas', 'Insup', 'Enap', 'Pril', 'Reca', '(Z)-but-2-enedioate;[(2S)-1-[(2S)-2-carboxypyrrolidin-1-ium-1-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium', 'A-Rin', 'MK-421 (maleate)', 'MK 421 maleate', 'Enalabene', 'Enalped', 'Epaned Kit', '(S)-1-(N-(1-(Ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline maleate', '(S)-1-[N-[1-(ETHOXYCARBONYL)-3-PHENYLPROPYL]-L-ALANYL]-L-PROLINE MALEATE', 'L-Proline, N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl-, (2Z)-2-butenedioate (1:1)', 'L-Proline, N-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-, (2Z)-2-butenedioate (1:1)', 'MK 421', '(S)-1-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)pyrrolidine-2-carboxylic acid Maleate', 'L-Proline, 1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-, (S)-, (Z)-2-butenedioate (1:1)', 'SMR000653477', 'EINECS 278-375-7', 'MFCD00133304', 'Ditensor', 'Ednit', 'UNII-9O25354EPJ', 'Glioten Maleate', 'Renitec Maleate', 'Vasotec Maleate', 'Innovace Melt', 'Renivace (TN)', 'L-Proline, 1-[N-[1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl]-, (S)-, (Z)-2-butenedioate (1:1)', 'Prestwick_197', 'EINECS 278-460-9', 'Enalapril maleate [USAN:USP:JAN]', 'CARDIOVET', 'SCHEMBL9', 'Opera_ID_1793', ""1-(N-((S)-1-Carboxy-3-phenylpropyl)-L-alanyl)-L-proline 1'-ethyl ester, maleate (1:1)"", 'BQL', 'MLS001077272', 'MLS006010047', 'SPECTRUM1501214', 'ENALAPRIL MALEATE [MI]', 'Enalapril for system suitability', 'ENALAPRIL MALEATE [JAN]', 'CHEMBL1200659', 'Enalapril maleate (JP17/USP)', 'ENALAPRIL MALEATE [HSDB]', 'ENALAPRIL MALEATE [USAN]', 'HMS501E10', 'HY-B0331A', 'DTXSID30896796', 'ENALAPRIL MALEATE [VANDF]', 'ENALAPRIL MALEATE [MART.]', 'HMS1921B10', 'HMS2092L17', 'HMS2095P10', 'HMS2231D22', 'HMS2232I24', 'HMS3712P10', 'Pharmakon1600-01501214', 'ENALAPRIL MALEATE [USP-RS]', 'ENALAPRIL MALEATE [WHO-DD]', 'CCG-39221', 'NSC758143', 's1941', '1-[N-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanyl]-L-proline Maleate', 'AKOS016340376', 'ENALAPRIL MALEATE [GREEN BOOK]', 'ENALAPRIL MALEATE [ORANGE BOOK]', 'KS-1137', 'NSC 758143', 'ENALAPRIL MALEATE [EP MONOGRAPH]', 'ENALAPRIL MALEATE [USP MONOGRAPH]', 'LEXXEL COMPONENT ENALAPRIL MALEATE', 'TECZEM COMPONENT ENALAPRIL MALEATE', 'BE164408', 'VASERETIC COMPONENT ENALAPRIL MALEATE', 'ENALAPRIL MALEATE COMPONENT OF LEXXEL', 'ENALAPRIL MALEATE COMPONENT OF TECZEM', 'SW198780-2', 'D00621', 'ENALAPRIL MALEATE COMPONENT OF VASERETIC', 'Enalapril maleate 100 microg/mL in Acetonitrile', 'SR-01000000234', 'SR-05000001785', 'SR-01000000234-4', 'SR-05000001785-1', 'Q27106479', 'N-(1 (S)-ethoxycarbonyl-3-phenylpropyl)-L-alanyl-L-proline maleate', 'N-(1(S)-ethoxycarbonyl-3-phenylpropyl)-L-alanyl-L-proline maleate', '(S)-1-[N-[1-(ETHOXYCARBONXYL)-3-PHENYLPROPYL]-L-ALANYL]-L-PROLINE', 'N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanyl-L-proline maleic acid salt', ""1-(N-((S)-1-CARBOXY-3-PHENYLPROPYL)-L-ALANYL)-L-PROLINE 1'-ETHYL ESTER, MALEATE"", 'N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline (2Z)-but-2-enedioate', 'N-{N-[(S)-1-ethoxycarbonyl-3-phenylpropyl]-L-alanyl}-L-proline hydrogen maleate', '(2S)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic aci', 'L-PROLINE, 1-(N-(1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)-L-ALANYL)-,(S)-,(Z)-2 BUTENEDIOATE (1:1)', 'enalapril', 'Enalapril (maleate)', '76095-16-4']"	376.199822	1.5498900000000002	both	mcebio	pluskal_mce_1D2_I5_id
FUGYGGDSWSUORM-UHFFFAOYSA-N	FUGYGGDSWSUORM	C=Cc1ccc(O)cc1	C=Cc1ccc(O)cc1	4-Vinylphenol	['4-Vinylphenol', '4-Hydroxystyrene', '2628-17-3', '4-ETHENYLPHENOL', 'p-Vinylphenol', 'Phenol, 4-ethenyl-', 'p-Hydroxystyrene', '4-Vinylphenol, 10 wt.% In propylene glycol', 'Phenol, P-vinyl-', 'FEMA No. 3739', 'MFCD00017593', 'OA7V1SM8YL', 'CHEBI:1883', 'CHEMBL349881', '4-vinyl phenol', 'EINECS 220-103-6', 'UNII-OA7V1SM8YL', 'BRN 0506844', 'paravinyl phenol', '4-VP', 'p-vinyl phenol', 'Para-vinylphenol', '4-Ethenyl-phenol', '4-Vinyl-Phenol', '4-Hydroxy styrene', 'VINYLPHENOL, P-', 'SCHEMBL59328', 'P-VINYLPHENOL [FHFI]', '4-06-00-03775 (Beilstein Handbook Reference)', 'DTXSID7073301', 'SCHEMBL13341430', 'AMY18684', 'BDBM50017833', 'NSC114470', 'AKOS015891246', 'CS-W005288', 'DS-6347', 'HY-W005288', 'NSC-114470', 'SY062083', '4-Vinylphenol 10 wt.% In propylene glycol', 'DB-008431', 'NS00005416', 'C05627', 'EN300-252561', 'Q4637201', 'W-107182', 'FT-0618751', '4-Vinylphenol', '4-Vinylphenol', '2628-17-3']	120.057515	1.51808	missing	mcebio	pluskal_mce_1D2_I5_id
IWPZKOJSYQZABD-UHFFFAOYSA-N	IWPZKOJSYQZABD	COc1cc(OC)cc(C(=O)O)c1	COc1cc(OC)cc(C(=O)O)c1	3,5-DIMETHOXYBENZOIC ACID	['3,5-DIMETHOXYBENZOIC ACID', '1132-21-4', 'Benzoic acid, 3,5-dimethoxy-', '3,5-dimethoxy benzoic acid', 'MFCD00002502', '3,5-dimethoxy-benzoic acid', '38MY78ECKK', 'NSC-8514', 'NSC-43744', 'NSC 8514', '3,5-DimethoxybenzoicAcid', 'NSC 43744', 'UNII-38MY78ECKK', 'EINECS 214-473-8', 'AI3-52341', 'SCHEMBL503889', 'CHEMBL488610', 'DTXSID3061550', 'NSC8514', 'CHEBI:142601', '3,5-Dimethoxybenzoic acid, 97%', 'NSC43744', 'BDBM50494898', 'STK297833', 'AKOS000119533', 'AB00230', 'AC-7307', 'BS-3988', 'CS-W001251', 'HY-W001251', 'PD158230', 'SY005660', 'AM20060486', 'D1534', 'NS00015784', 'EN300-20119', 'AK-968/40724491', 'W-108623', 'Q27256795', 'F3098-1920', 'Z104476958', 'InChI=1/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11', 'ACT00771', 'FT-0614640', '3,5-DIMETHOXYBENZOIC ACID', '3,5-Dimethoxybenzoic acid', '1132-21-4']	182.057909	0.4224699999999999	missing	mcebio	pluskal_mce_1D2_I5_id
MIDZLCFIAINOQN-WPRPVWTQSA-N	MIDZLCFIAINOQN	CC(NC(=O)C(N)Cc1ccccc1)C(=O)O	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O	Phe-ala	['Phe-ala', '3918-87-4', 'Phenylalanylalanine', 'H-PHE-ALA-OH', 'L-Phenylalanyl-L-alanine', '(S)-2-((S)-2-Amino-3-phenylpropanamido)propanoic acid', '(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid', 'CHEMBL429950', 'CHEBI:73630', 'MFCD00037229', 'FA dipeptide', 'F-A Dipeptide', 'L-Phe-L-Ala', 'Phenylalanine Alanine dipeptide', 'Phenylalanine-Alanine dipeptide', 'L-Alanine, N-L-phenylalanyl-', 'SCHEMBL1711543', 'DTXSID20192411', 'MIDZLCFIAINOQN-WPRPVWTQSA-N', 'BDBM50139892', 'AKOS010420277', 'CS-W010318', 'HY-W009602', 'A873698', 'Q27142042', '(S)-2-((S)-2-Amino-3-phenyl-propionylamino)-propionic acid', '(S,S)2-(2-phenyl-1-trimethylammonioethylcarboxamido)propanoate', 'F-A', 'Phe-Ala-OH', 'Phe-ala', 'Phenylalanylalanine', '3918-87-4']	236.116092	0.09099	both	mcebio	pluskal_mce_1D2_I6_id
OHXPGWPVLFPUSM-KLRNGDHRSA-N	OHXPGWPVLFPUSM	CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	dehydrocholic acid	['dehydrocholic acid', '81-23-2', 'Decholin', 'Dehystolin', 'Felacrinos', 'Sanocholen', 'Dilabil', 'Ketocholanic acid', 'Chologon', 'Oxycholin', 'Procholon', 'Bilidren', 'Bilostat', 'Cholagon', 'Cholimed', 'Dehychol', 'Didrocolo', 'Drenobyl', 'Novocolin', 'Acolen', 'Dehycon', 'Didocol', 'Erebile', 'Hykolex', 'Triketocholanic acid', 'Deidrocolico Vita', 'Biochol', 'Dehycol', 'Ketochol', 'Khologon', 'dehydrocholate', 'Doxycholpotassium', 'Cholan DH', 'Cholic acid, dehydro-', 'Dee-Co', '3,7,12-Trioxocholanic acid', '3,7,12-Triketocholanic acid', '3,7,12-Trioxo-5beta-cholanic acid', 'Dehydrocholsaeure', '3,7,12-Trioxo-5beta-cholan-24-oic acid', '3,7,12-Triketo-5beta-cholanoic acid', 'Acide dehydrocholique', 'Hydrochol', '(5beta)-3,7,12-trioxocholan-24-oic acid', 'NSC-8796', '(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5.beta.)-', 'MLS000069501', 'MLS001076501', '81-23-2 (acid)', 'DTXSID2022888', 'CHEBI:31459', 'MFCD00066410', 'NH5000009I', '(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'SMR000058603', 'DTXCID402888', 'Atrocholin', 'Cholepatin', 'Dehydrocholsaeure [German]', 'Acido deidrocolico', 'Acido deidrocolico [DCIT]', 'Acido dehidrocolico', 'Acido dehidrocolico [Spanish]', 'Acide dehydrocholique [French]', 'Acidum dehydrocholicum [Latin]', 'Acidum dehydrocholicum', 'Acido dehidrocolico [INN-Spanish]', 'Acide dehydrocholique [INN-French]', 'Acidum dehydrocholicum [INN-Latin]', 'NSC 8796', 'EINECS 201-335-7', 'BRN 3226734', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5beta)-', '5beta-Cholanic acid, 3,7,12-trioxo-', 'Dilahil', 'dehydocholic acid', '3,7,12-Trioxo-5-beta-cholan-24-oic acid', 'UNII-NH5000009I', 'Dehydro-CA', 'dehydrocholate-acid', 'NCGC00095777-01', 'Decholin (TN)', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5b)-', 'Prestwick_498', '5beta-Cholanic acid-3,5,12-trione', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5-beta)-', 'Dehydrocholic acid [USP:INN:BAN:JAN]', '3,7,12-Trioxo-5beta-cholan-24-oicacid', 'Opera_ID_1391', 'Prestwick3_000123', '3,12-Trioxocholanic acid', '5beta-Cholan-24-oic acid, 3,7,12-trioxo-', '3,12-Triketocholanic acid', '5-beta-Cholan-24-oic acid, 3,7,12-trioxo-', 'SCHEMBL26391', 'BSPBio_000166', '4-10-00-03478 (Beilstein Handbook Reference)', 'MLS001424181', 'BPBio1_000184', 'CHEMBL514446', 'DEHYDROCHOLIC ACID [MI]', 'DEHYDROCHOLIC ACID [INN]', 'DEHYDROCHOLIC ACID [JAN]', 'NSC8796', 'DEHYDROCHOLIC ACID [VANDF]', 'HMS2052A11', 'HMS2095I08', 'HMS2235J07', 'HMS3712I08', 'DEHYDROCHOLIC ACID [MART.]', 'DEHYDROCHOLIC ACID [USP-RS]', 'DEHYDROCHOLIC ACID [WHO-DD]', 'HY-B1393', '3,7,12-Trioxo-24-cholanic acid', 'Purified dehydrocholic acid (JP17)', 'Tox21_111519', 'LMST04010106', 'PDSP2_000076', 's4562', '3,12-Trioxo-5.beta.-cholanic acid', 'Dehydrocholic acid (JP17/USP/INN)', 'Dehydrocholic acid, >=99.0% (T)', '3,12-Triketo-5.beta.-cholanic acid', 'AKOS024284359', 'Tox21_111519_1', '3,12-Triketo-5.beta.-cholanoic acid', '5.beta.-Cholanic acid,7,12-trioxo-', 'CCG-101103', 'CS-4902', 'DB11622', 'NC00353', '3,7,12-Trioxo-5.beta.-cholanic acid', '3,7,12-Trioxocholan-24-oic acid #', '3,7,12-Triketo-5.beta.-cholanic acid', 'NCGC00024025-03', 'NCGC00024025-05', '3,7,12-Triketo-5.beta.-cholanoic acid', '4-((1S,2S,7S,11S,10R,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0<2, 7>.0<11,15>]heptadec-14-yl)pentanoic acid', 'DEHYDROCHOLIC ACID [USP MONOGRAPH]', '5.beta.-Cholanic acid, 3,7,12-trioxo-', '3,12-Trioxo-5.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid,7,12-trioxo-', 'D0042', 'NS00004676', '3,7,12-Trioxo-5.beta.-cholan-24-oic acid', 'D01693', 'D94651', '3,7,12-Tri-keto-5.beta.-Cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3,7,12-trioxo-', 'EN300-7402612', 'Cholan-24-oic acid,7,12-trioxo-, (5.beta.)-', 'Q903387', 'SR-01000003022', 'SR-01000003022-3', 'W-104212', 'BRD-K90976994-001-02-1', '3,7,12-Trioxo-5beta-cholanic acid 5beta-Cholanic acid-3,5,12-trione', 'Dehydrocholic acid, United States Pharmacopeia (USP) Reference Standard', '(4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoicacid', '3,7,12-trioxo-5-cholanic acid', 'dehydrocholic acid', 'Dehydrocholic acid', '81-23-2']	402.240624	4.073300000000003	missing	mcebio	pluskal_mce_1D2_I6_id
CYHOMWAPJJPNMW-UHFFFAOYSA-N	CYHOMWAPJJPNMW	CN1C2CCC1CC(O)C2	CN1C2CCC1CC(O)C2	Tropine	['Tropine', '8-Methyl-8-azabicyclo[3.2.1]octan-3-ol', 'Pseudotropine', '120-29-6', '7432-10-2', '3-Tropanol', 'Tropanol', '3alpha-Tropanol', '3.alpha.-Tropanol', 'NSC43870', 'NSC43871', '8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, endo-', '8-Azabicyclo(3.2.1)octanol, 8-methyl-', '2,3-Dihydro-3.alpha.-hydroxytropidine', '1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol', '2,3-Dihydro-3alpha-hydroxytropidine', 'NSC 43870', '1-Methyl-2,5-(2-hydroxytrimethylene)pyrrolidine', '3.beta.-Tropanol', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol', '8-Azabicyclo[3.2.1]octanol, 8-methyl-', 'N-Tropine (trans)', 'NSC-43870', 'NSC-43871', 'tropan-3-ol', '8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, exo-', 'Prestwick0_001077', 'Prestwick1_001077', 'Prestwick2_001077', 'Prestwick3_001077', 'bmse000974', 'Oprea1_099397', 'SCHEMBL38978', 'BSPBio_001094', 'SPBio_002997', 'BPBio1_001204', 'CHEMBL113555', 'DTXSID70859224', 'HMS1571G16', 'HMS1661L14', 'HMS2098G16', 'HY-N7061', 'NSC241183', 'STL377773', 'AKOS005267127', 'AKOS015955557', 'AC-1979', 'AC-1980', 'CCG-208541', 'CS-W016435', 'NSC-241183', 'NCGC00179307-01', 'AS-13524', 'AS-13829', 'SY005218', '1alphaH,5alphaH-Tropan-3alpha-ol (8CI)', 'DB-220048', 'N-Methyl-8-azabicyclo[3.2.1]octan-3-ol', '8-Methyl-8-aza-bicyclo[3.2.1]octan-3-ol', 'AB00514033', 'AM20080142', 'CS-0369298', 'C00729', 'C02066', 'EN300-223936', '2,3-Dihydro-3alpha-hydroxy-8-methylnortropidine', '8-Methyl-8-azabicyclo[3.2.1]octan-3-ol, endo-', 'endo-8-Azabicyclo[3.2.1]-3-octanol, 8-methyl-', 'SR-05000002205', 'Q-201903', 'SR-05000002205-2', 'W-108254', 'F0001-2567', '0AC9FE9A-C292-490C-A504-EA261C257333', 'InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H', 'MFCD00005551', '8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, (3-endo)-', '8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, (3-endo)-', 'ATROPINE IMPURITY 8', 'BB 0259527', 'FT-0600514', 'FT-0602520', 'FT-0660307', 'FT-0675703', 'Tropine', 'Tropine', '120-29-6']	141.115364	0.6038999999999999	positive	mcebio	pluskal_mce_1D2_I6_id
HQHCYKULIHKCEB-UHFFFAOYSA-N	HQHCYKULIHKCEB	O=C(O)CCCCCCCCCCCCC(=O)O	O=C(O)CCCCCCCCCCCCC(=O)O	TETRADECANEDIOIC ACID	['TETRADECANEDIOIC ACID', '821-38-5', '1,12-Dodecanedicarboxylic acid', 'Tetradecane-1,14-dioic acid', '1,14-Tetradecanedioic acid', 'tetradecanedioicacid', 'Dodecamethylenedicarboxylic acid', 'NSC 9504', 'Tetradecanedicarboxylic acid', 'UEC3AC47H1', 'NSC-9504', 'MFCD00002743', 'UNII-UEC3AC47H1', '1,12-Dodecanedicarboxylicacid', 'EINECS 212-476-9', 'Tetradecanedicarboxylate', '1,14-Tetradecanedioate', 'Tetradecane-1,14-dioate', 'Dodecamethylenedicarboxylate', 'EC 212-476-9', '1,12-Dodecanedicarboxylate', 'Tetradecanedioic acid, 99%', 'SCHEMBL20642', '1,12-DICARBOXYDODECANE', '1.12-Dodecanedicarboxylic acid', 'DTXSID5061166', 'CHEBI:76308', 'NSC9504', 'BCP32530', 'LMFA01170018', 's6344', 'AKOS015839774', 'CS-W012535', 'HY-W011819', 'AC-32518', 'AS-14872', 'SY050612', 'NS00007914', 'T0704', 'EN300-123432', 'W-104185', '23AAD309-89A3-4AA5-971E-EE57BBCFAE9A', 'Q27145872', 'Z1551900190', '1,14-Tetradecanedioic acid;Tetradecane-1,14-dioic acid;1,12-Dodecanedicarboxylic acid', 'FT-0606052', 'TETRADECANEDIOIC ACID', 'Tetradecanedioic acid', '821-38-5']	258.183109	3.836800000000003	negative	mcebio	pluskal_mce_1D2_I6_id
OMSUIQOIVADKIM-UHFFFAOYSA-N	OMSUIQOIVADKIM	CCOC(=O)CC(C)O	CCOC(=O)CC(C)O	Ethyl 3-hydroxybutyrate	['Ethyl 3-hydroxybutyrate', 'Ethyl 3-hydroxybutanoate', '5405-41-4', 'Butanoic acid, 3-hydroxy-, ethyl ester', 'Ethyl beta-hydroxybutyrate', '24915-95-5', '35608-64-1', 'Ethyl3-hydroxybutyrate', 'Ethyl dl-3-hydroxybutyrate', 'FEMA No. 3428', 'Butyric acid, 3-hydroxy-, ethyl ester', 'NSC 8115', 'NSC 42916', 'Ethyl (1)-3-hydroxybutyrate', 'Ethyl .beta.-hydroxybutyrate', 'DTXSID6025305', 'DL-3-HYDROXY-N-BUTYRIC ACID ETHYL ESTER', 'NSC-8115', 'DL-3-Hydroxy-n-butyrate ethyl ester', 'NSC-42916', '52008C87PV', 'grape butyrate', 'Ethyl 3-hydroxybutyrate (natural)', '(R)-Ethyl 3-hydroxybutyrate', 'EINECS 226-456-2', 'EINECS 252-642-8', '(S)-3-hydroxybutyric acid ethyl ester', 'AI3-11592', 'SurgamSA', 'UNII-52008C87PV', 'ethyl 3-hydroxy-n-butyrate', 'Ethyl 3-hydroxybutanoate #', '(s)-ethyl 3-hydroxybutyrate', 'SCHEMBL76382', 'UNDECYLDODECYLPHTHALATE', 'ETHYL-3-HYDROXYBUTYRATE', 'DTXCID105305', 'Racemic ethyl 3-hydroxybutyrate', 'CHEBI:87685', 'Ethyl (+/-)-3-hydroxybutyrate', 'FEMA 3428', '3-hydroxybutyric acid ethyl ester', 'NSC8115', 'CH3CH(OH)CH2C(O)OC2H5', '3-hydroxybutanoic acid ethyl ester', 'Ethyl 3-hydroxybutyrate, >=98%', '3-hydroxy-butyric acid ethyl ester', 'Ethyl-dl-.beta.-hydroxy n-butyrate', 'NSC42916', '(R)-(-)-ethyl 3-hydroxybutanoate', 'EINECS 260-393-1', 'Tox21_303950', 'MFCD00004545', 'Ethyl 3-hydroxybutyrate, natural, FG', 'AKOS009157139', 'DL-3-Hydroxybutyric Acid Ethyl Ester', 'AB88672', 'CS-W013417', 'ETHYL 3-HYDROXYBUTYRATE [FHFI]', 'Ethyl 3-hydroxybutyrate, >=97%, FG', 'HY-W012701', 'SB45075', '(+/-)-ETHYL 3-HYDROXYBUTYRATE', 'ETHYL (+/-)-3-HYDROXYBUTANOATE', 'NCGC00357184-01', 'DS-15292', 'SY017544', 'SY017547', 'CAS-5405-41-4', 'DB-011716', 'DB-264963', 'Butyric acid, .beta.-hydroxy-, ethyl ester', 'Ethyl 3-hydroxybutyrate, analytical standard', 'H0230', 'NS00012409', 'dl-.beta.-Hydroxy-n-butyric acid ethyl ester', 'D70263', 'DL-3-Hydroxybutyric acid ethyl ester (liquid)', 'EN300-123226', 'H-4140', '(+/-)-3-HYDROXYBUTANOIC ACID ETHYL ESTER', 'Butanoic acid, 3-hydroxy-, ethyl ester, (.+/-.)-', 'Q27159827', 'MFCD00075386', 'Ethyl 3- Hydroxy Butyrate', '3-hydroxybutyric acid ethylester', 'FT-0615837', 'FT-0625403', 'FT-0625808', 'FT-0625810', 'N-HYDROXY-4-METHOXY-1-NAPHTHALENECARBOXIMIDAMIDE', 'Ethyl 3-hydroxybutyrate', 'Ethyl 3-hydroxybutyrate', '5405-41-4']	132.078644	0.3204000000000001	missing	mcebio	pluskal_mce_1D2_I6_id
UWKQSNNFCGGAFS-XIFFEERXSA-N	UWKQSNNFCGGAFS	CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	irinotecan	"['irinotecan', '97682-44-5', '(+)-Irinotecan', 'Camptosar', 'Irinotecanum', 'Biotecan', 'Irinophore C', 'Irinotecan lactone', 'Irinotecan mylan', 'Irinotecanum [INN-Latin]', 'Campto', 'CPT-11', 'Irinotecan Free base', ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", 'HSDB 7607', 'Irinotecan (INN)', 'NSC-728073', 'CHEBI:80630', 'CHEMBL481', 'UNII-7673326042', 'DTXSID1041051', '97682-44-5 (Free base)', 'NSC728073', 'NSC 728073', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE"", 'IRINOTECAN [INN]', 'Irinotecanum (INN-Latin)', 'Irinotecan [INN:BAN]', ""(1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12-14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, (S)-"", ""1,4'-Bipiperidine-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester"", 'CPT-11 hydrochloride;Camptothecin 11 hydrochloride', 'Irrinotecan', 'Biotecan (TN)', 'MFCD00866307', ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl (1,4'-bipiperidine)-1'-carboxylate"", ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", ""1,4'-bipiperidine-1'-carboxylic acid (s)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", 'IRINOTECAN [MI]', 'IRINOTECAN [HSDB]', 'IRINOTECAN [VANDF]', 'SCHEMBL4034', 'IRINOTECAN [WHO-DD]', 'IRINOTECAN; CPT-11', 'BSPBio_002346', 'GTPL6823', 'DTXCID9021051', 'AMY4227', 'L01XX19', '1u65', 'UWKQSNNFCGGAFS-XIFFEERXSA-N', 'BCP02860', 'BDBM50128267', 's1198', 'AKOS015894969', 'AB07527', 'AC-7469', 'BCP9000793', 'CS-1138', 'DB00762', 'NCGC00178697-02', 'NCGC00178697-05', ""(1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", '(4S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-4,12-dihydro-1H-pyrano[3,4-f]quinolino[2,3-a]indolizin-9-yl 4-piperidylpiperidinecarboxylate', 'AS-14323', 'HY-16562', 'NCI60_005051', 'NS00004943', 'D08086', 'EN300-708800', 'AB00698464-07', 'AB00698464-09', 'AB00698464-10', 'AB00698464-11', 'AB00698464_12', 'AB00698464_13', 'AB00698464_14', 'A845740', 'Q412197', 'BRD-K08547377-003-02-4', '(diethyl-hydroxy-dioxo-[?]yl) 4-(1-piperidyl)piperidine-1-carboxylate', '3-tert-Butoxycarbonylamino-5-(4-fluorophenyl)thiophene-2-carboxylicacid', ""(+)-7-ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate"", '2-methoxy-5-[2-(3-sulfophenyl)-5-(4-sulfophenyl)pyrylium-4-yl]benzenesulfonic acid', ""(+)-(4S)-4,11-diethyl-4-hydroxy-9-((4-piperidino-piperidino)carbonyloxy)-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinol-3,14,(4H,12H)-dione"", ""(1,4'-bipiperidine)-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", ""(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate"", '(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3'',4'':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4''-BIPIPERIDINE-1''-CARBOXYLATE"", ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl[1,4'-bipiperidine]-1'-carboxylate"", '[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate', ""[1,4'']bipiperidinyl-1''-carboxylic acid (S)-4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", ""[1,4'']Bipiperidinyl-1''-carboxylic acid 4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", 'Irinotecan Hcl', '100286-90-6', 'Irinotecan (hydrochloride)', 'Irinotecan hydrochloride', 'Topotecin', 'CPT 11', 'Camptothecin 11 hydrochloride', 'Camptothecin 11', 'U 101440E', ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride"", 'CHEBI:5971', 'DTXSID6045953', '06X131E4OE', '7-Ethyl-10-(4-(1-piperidino)-1-piperidino)carbonyloxy camptothecin hydrochloride', 'NSC616348', 'NSC-616348', 'NCGC00095190-01', '[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride', 'DTXCID4025953', 'Irinotecan hydrochloride anhydrous', 'CAS-100286-90-6', 'U-101440E', 'UNII-06X131E4OE', 'Irinotecan hydrochloride [USAN:JAN]', 'MFCD01862255', 'Irinotecanhydrochloride', 'CPT-11 hydrochloride', 'irinotecan monohydrochloride', 'SCHEMBL4033', 'Camptosar (TN) (Pharmacia)', ""(S)-[1,4'-Bipiperidine]-1'-carboxylic acid, 4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester hydrochloride"", 'SPECTRUM1505821', 'CHEMBL541887', 'HMS1922J04', 'Pharmakon1600-01505821', 'AMY24895', 'BCP17234', 'irinotecan hydrochloride (anhydrous)', 'Tox21_111479', 'HY-16562A', 'NSC759878', 's5026', 'AKOS015901921', 'Tox21_111479_1', 'CCG-213561', 'IRINOTECAN HYDROCHLORIDE [WHO-DD]', 'NCGC00095190-02', 'NCGC00178697-04', ""(1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, monohydrochloride"", ""(1,4'-Bipiperidine)-1'-carboxylic acid, 3,4,12,14-tetrahydro-4,11-diethyl-4-hydroxy-3,4-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, monohydrochloride, (S)-"", 'AC-28335', 'AS-13304', 'I0714', 'EN300-122383', 'IRINOTECAN HYDROCHLORIDE ANHYDROUS [MI]', 'Irinotecan hydrochloride, topoisomerase inhibitor', 'A897508', 'SR-01000763864', 'Q-100016', 'SR-01000763864-3', 'Q27106952', 'Z1541760033', ""(+)-7-ETHYL-10-HYDROXYCAMPTOTHECINE 10-(1,4'-BIPIPERIDINE)-1'-CARBOXYLATE, MONOHYDROCHLORIDE"", ""(1,4'-BIPIPERIDINE)-1'-CARBOXYLIC ACID, (4S)-4,11-DIETHYL-3,4,12,14-TETRAHYDRO-4-HYDROXY-3,14-DIOXO-1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLIN-9-YL ESTER, HYDROCHLORIDE (1:1)"", ""(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride"", ""(4S)-4,11-Diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylic acid ester hydrochloride"", ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride"", ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl[1,4'-bipiperidine]-1'-carboxylatehydrochloride"", '[(19S)-10,19-Diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate hydrochloride', ""[1, 4,11-diethyl-3,4,12, 14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7] indolizino[1,2-b]quinolin-9-yl ester, monohydrochloride (S)-"", ""[1,4'-Bipiperidine]-1'-carboxylic acid,(4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester, monohydrochloride"", ""1-[1-({[(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl]oxy}carbonyl)piperidin-4-yl]piperidin-1-ium chloride"", '(+)-Irinotecan (hydrochloride); CPT-11 (hydrochloride)', 'irinotecan', 'Irinotecan (hydrochloride)', '100286-90-6']"	586.279135	3.5013000000000023	positive	mcebio	pluskal_mce_1D2_I6_id
ZRQXMKMBBMNNQC-UHFFFAOYSA-N	ZRQXMKMBBMNNQC	CC(C)CC(=O)NCC(=O)O	CC(C)CC(=O)NCC(=O)O	N-Isovaleroylglycine	['N-Isovaleroylglycine', '16284-60-9', 'N-Isovalerylglycine', 'Isovalerylglycine', '2-(3-Methylbutanamido)acetic acid', 'N-Iso Valerylglycine', '2-(3-methylbutanoylamino)acetic acid', 'Glycine, N-(3-methyl-1-oxobutyl)-', '2-(3-methylbutanoylamino)ethanoic acid', 'Isovaleroylglycine', 'N-Iso Valerylglycine-d9', 'C8D4ZN9HT6', 'N-(3-methylbutanoyl)glycine', '1330037-21-2', 'N-(3-Methyl-1-oxobutyl)glycine', '[(3-Methylbutanoyl)amino]acetic acid', 'UNII-C8D4ZN9HT6', 'MFCD00059629', '2-[(3-Methylbutanoyl)amino]acetic acid', 'isopentanoylglycine', 'N-isopentanoylglycine', 'N-isovaleryl-glycine', '3-Methylbutyrylglycine', 'SCHEMBL622444', 'CHEBI:70984', '(3-methylbutyrylamino)acetic acid', '[(3-methylbutanoyl)amino]acetate', 'DTXSID00338092', '2-(3-methylbutanoylamino)ethanoate', 's6181', 'AKOS000128580', 'CS-W016180', 'HY-W015464', '[(3-Methylbutanoyl)amino]acetic acid #', 'N-Isovalerylglycine, >=97.0% (GC)', 's10569', 'AS-10597', 'N-Isovaleroylglycine (isovaleryl-Gly-OH)', 'SY040457', 'DB-119947', 'I0301', 'NS00015178', 'EN300-1697672', '[(3-Methylbutanoyl)amino]acetic acid, AldrichCPR', 'A882789', 'J-009980', 'Q27139231', '5-[(DIMETHYLAMINO)SULFONYL]-2-METHYL-3-FUROICACID', '2-(3-Methyl-Butanamido)Acetic Acid', 'BB 0259545', 'FT-0670570', 'N-Isovaleroylglycine', 'N-Isovaleroylglycine', '16284-60-9']	159.089543	0.2333	negative	mcebio	pluskal_mce_1D2_I6_id
HEBKCHPVOIAQTA-QWWZWVQMSA-N	HEBKCHPVOIAQTA	OCC(O)C(O)C(O)CO	OC[C@@H](O)C(O)[C@H](O)CO	D-Arabinitol	['D-Arabinitol', '488-82-4', 'arabitol', 'DL-Arabitol', 'D-Arabitol', 'D-(+)-Arabitol', 'D-(+)-Arabinitol', 'D-Lyxitol', 'arabinitol', 'Lyxitol', 'DL-Arabinitol', '2152-56-9', 'D-Arabinol', '(2R,4R)-pentane-1,2,3,4,5-pentol', '6018-27-5', '(2R,4R)-pentane-1,2,3,4,5-pentaol', 'D-lyxo-Pentitol', 'BOA443XF1X', 'YFV05Y57M9', 'DTXSID4045979', 'CHEBI:18333', 'D(+)-Arabitol', 'MFCD00004709', 'arabino-pentitol', 'SR-01000633502', 'UNII-BOA443XF1X', 'NSC-25288', 'NCGC00095537-01', 'EINECS 207-686-2', 'NSC 25288', 'ARABITE', '(2R,4R)-Arabitol', 'ARABITOL [MI]', 'D-ARABINO-PENTITOL', '(+)-ARABITOL', 'UNII-YFV05Y57M9', 'Oprea1_838482', 'SCHEMBL22830', '(+/-)-ARABITOL', 'MLS006011682', 'ARABITOL D-FORM [MI]', 'CHEMBL3186162', 'DTXCID2025979', 'D-(+)-Arabitol, >=99%', 'EINECS 218-440-9', 'Tox21_111507', 'CCG-43596', 'GEO-00237', 'MFCD00070503', 's6114', 'AKOS015907540', 'NCGC00348363-01', 'AS-11643', 'CAS-488-82-4', 'SMR001817506', 'A0516', 'A0517', 'NS00080336', 'NS00083844', 'A-8270', 'C01904', 'D88272', 'A827623', 'Q1880471', 'SR-01000633502-1', 'SR-01000633502-2', 'SR-01000633502-3', 'W-203242', '71178E4D-023F-48C4-8185-E944E5E3FA19', 'FISETINIDINCHLORIDE', 'Arabinitol, arabino-Pentitol, Arabite, Lyxitol', 'WURCS=2.0/1,1,0/[h122h]/1/', 'D-Arabinitol', 'D-Arabitol', '488-82-4']	152.068473	-2.9463000000000004	negative	mcebio	pluskal_mce_1D2_I6_id
OLSDAJRAVOVKLG-UHFFFAOYSA-N	OLSDAJRAVOVKLG	O=C(O)C(O)c1cc(O)ccc1	O=C(O)C(O)c1cc(O)ccc1	3-Hydroxymandelic acid	['3-Hydroxymandelic acid', '17119-15-2', '2-hydroxy-2-(3-hydroxyphenyl)acetic acid', 'm-Hydroxymandelic acid', '3-Hydroxyphenylglycolic acid', 'MHMA', 'Hydroxy(3-hydroxyphenyl)acetic acid', 'alpha,3-Dihydroxybenzeneacetic acid', 'meta-hydroxymandelic acid', '537K5QMU5F', 'dl-Hydroxy(m-hydroxyphenyl)acetic acid', '3-Hydroxymandelate', 'Mandelic acid, m-hydroxy-', 'UNII-537K5QMU5F', 'M-hydroxymandelate', 'EINECS 241-182-3', 'DL-3-Hydroxymandelate', 'bmse000573', '3-HYDROXYMANDELICACID', 'SCHEMBL1840382', '(+/-)-3-hydroxymandelic acid', 'CHEBI:86553', 'DTXSID70864737', 'Benzeneacetic acid, ?,3-dihydroxy-', 'm-hydroxy-(6CI,7CI,8CI)Mandelate', 'MFCD00042723', 'AKOS009157988', 'Hydroxy(3-hydroxyphenyl)acetic acid #', 'CS-W016042', 'HY-W015326', 'SB85224', '2-hydroxy-2-(3-hydroxyphenyl)aceticacid', 'm-hydroxy-(6CI,7CI,8CI)Mandelic acid', '3-Hydroxymandelic acid, >=97.0% (T)', 'AS-64759', 'PD099469', '3-HYDROXYMANDELIC ACID, (+/-)-', '2-hydroxy-2-(3-hydroxyphenyl)ethanoic acid', 'NS00014719', 'A811304', 'J-010698', 'Q10395567', 'FT-0615846', '3-Hydroxymandelic acid', '3-Hydroxymandelic Acid', '17119-15-2']	168.042259	-0.0069199999999999	negative	mcebio	pluskal_mce_1D2_I6_id
JSJWCHRYRHKBBW-UHFFFAOYSA-N	JSJWCHRYRHKBBW	NC(=O)NCCC(=O)O	NC(=O)NCCC(=O)O	3-Ureidopropionic acid	"['3-Ureidopropionic acid', '462-88-4', 'N-Carbamoyl-beta-alanine', '3-(carbamoylamino)propanoic acid', 'ureidopropionic acid', '3-ureidopropionate', '3-ureidopropanoic acid', 'Carbamoyl-beta-Ala-OH', 'beta-Ureidopropionic acid', '3-Ureidopropanoate', 'N-(aminocarbonyl)-beta-alanine', 'Ureidopropionate', 'Carbamoyl-|A-Ala-OH', '3-[(aminocarbonyl)amino]propanoic acid', 'Carbamoyl-b-Ala-OH', '3-UREIDO-PROPIONATE', 'C24QL9BQ36', 'CHEBI:18261', 'beta-Alanine, N-(aminocarbonyl)-', '.beta.-Alanine, N-(aminocarbonyl)-', 'NSC-65768', 'URP', '3-(carbamoylamino)propanoate', 'NSC 65768', 'N-Carbamoyl-', 'Ureidopropanoic acid', 'Carbamoyl--Ala-OH', 'beta-Ureidopropionate', 'N-Carbamyl-b-alanine', 'N-carbamoyl-b-alanine', 'N-Carbamyl-beta-alanine', '3-Ureido-Propionic Acid', 'bmse000333', 'bmse000641', 'UPCMLD00WMAL376', 'Propanoic acid, 3-ureido-', 'N-Carbamoyl-.beta.-alanine', 'N-(aminocarbonyl)-b-alanine', 'UNII-C24QL9BQ36', 'Oprea1_716618', 'CHEMBL20962', 'SCHEMBL440563', ""N-(aminocarbonyl)-'b-Alanine"", 'CARBAMOYL-.BETA.-ALANINE', 'DTXSID60196771', 'NSC65768', 'MFCD00043023', 's6143', 'STL353338', 'AKOS000264530', 'NCGC00337701-01', '3-Ureidopropionic acid, >=98.0% (T)', 'AS-57811', 'N-(AMINOCARBONYL)-.BETA.-ALANINE', 'HY-113285', 'CS-0059512', 'NS00014735', 'EN300-10729', 'C02642', 'AB01329255-02', 'L001020', 'PROPANOIC ACID, 3-((AMINOCARBONYL)AMINO)-', 'Q3008585', 'N-CARBAMYL-BETA-ALANINE; BETA-UREIDOPROPIONATE', 'Z56347556', 'F5C2CDE7-4DD6-42C0-9111-B868B847F389', 'Carbamoyl-b-alanine', 'carbamyl-beta-alanine', 'N-beta-Carbamoyl-beta-alanine', 'FT-0675740', '3-Ureidopropionic acid', 'Ureidopropionic acid', '462-88-4']"	132.053492	-0.8705999999999996	both	mcebio	pluskal_mce_1D2_I6_id
AGPKZVBTJJNPAG-UHNVWZDZSA-N	AGPKZVBTJJNPAG	CCC(C)C(N)C(=O)O	CC[C@@H](C)[C@H](N)C(=O)O	L-Alloisoleucine	['L-Alloisoleucine', 'L-allo-Isoleucine', '1509-34-8', 'Alloisoleucine', '(2S,3R)-2-amino-3-methylpentanoic acid', 'Allo-Isoleucine', 'H-Allo-Ile-OH', 'allo-L-Isoleucine', 'Alloisoleucine, L-', '(3R)-LS-isoleucine', 'L(+)-Alloisoleucine', 'L-Norvaline, 3-methyl-, threo-', 'DL-Allo-isoleucine', 'threo-L-Isoleucine', 'Alloisoleucine, DL-', 'Isoleucine, allo-', 'Isoleucine, threo-', 'L-Isoleucine, allo-', 'threo-3-methyl-L-Norvaline', 'L-Isoleucine, threo-', '6RNR8XN7S2', 'Pentanoic acid, 2-amino-3-methyl-, (S-(R*,S*))-', '3107-04-8', '05T3WT3PJ1', 'DTXSID3046530', 'CHEBI:43433', 'DL-Alloisoleucine', 'alle', 'MFCD00066446', '(2S,3R)-rel-2-Amino-3-methylpentanoic acid', 'Norvaline, 3-methyl-, threo-', '[S-(R*,S*)]-2-Amino-3-methylpentanoic acid', 'L-Isoleucine, 3-methyl-, threo-', '4-04-00-02777 (Beilstein Handbook Reference)', 'EINECS 216-142-3', '(S-(R*,S*))-2-AMINO-3-METHYLPENTANOIC ACID', 'UNII-6RNR8XN7S2', 'NSC 206282', 'BRN 1721791', 'NSC-206282', 'NCGC00166071-01', 'Allo-DL-isoleucine', 'ISO-ISOLEUCINE', '(+)-L-allo isoleucine', 'UNII-05T3WT3PJ1', 'SCHEMBL42328', 'CHEMBL56053', 'DTXCID1026530', '(+/-)-ALLO-ISOLEUCINE', 'DTXSID501019679', 'HY-I1060', 'EINECS 221-464-2', 'ISOLEUCINE L-ALLO-FORM [MI]', 'Tox21_112304', '(2S,3R)-2-amino-3-methylpentanoate', 'AKOS016842770', 'AM81861', 'DB01739', 'FD21836', 'FD21837', 'L-allo-Isoleucine (H-L-allo-Ile-OH)', 'AS-49218', 'CAS-1509-34-8', '(2S,3R)-2-amino-3-methyl-pentanoic acid', '[S-(R*,S*)]-2-Amino-3-methylpentanoate', '(2S,3R)-rel-2-Amino-3-methylpentanoicacid', '2-amino-3-methyl-[S-(R*,S*)]-Pentanoate', 'CS-0011133', 'NS00068268', 'EN300-99057', 'C21096', '2-amino-3-methyl-[S-(R*,S*)]-Pentanoic acid', 'A809090', 'Q27092902', '(3R)-LS-Isoleucine; L-Allo-isoleucine', 'L-Alloisoleucine', 'L-Alloisoleucine', '1509-34-8']	131.094629	0.4443999999999999	positive	mcebio	pluskal_mce_1D2_I7_id
QPSUYVALAOXFGL-UHFFFAOYSA-N	QPSUYVALAOXFGL	CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	SH5-07	['SH5-07', '1456632-41-9', 'CHEMBL3108910', 'SH5-07 (SH-5-07)', '4-(N-(4-Cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-N-hydroxybenzamide', '4-[[(4-Cyclohexylphenyl)methyl][2-[methyl[(2,3,4,5,6-pentafluorophenyl)sulfonyl]amino]acetyl]amino]-N-hydroxy-benzamide', 'SH5 07', 'SH-5-07', 'SCHEMBL16766371', 'DTXSID501105537', 'BCP18388', 'BCP19924', 'EX-A1293', 'BDBM50446145', 'NSC781130', 's7923', 'AKOS032960465', 'CCG-270275', 'CS-6232', 'NSC-781130', '(SH-5-07', 'AC-36843', 'BS-15432', 'HY-100494', 'C72766', '4-(N-(4-Cyclohexylbenzyl)-2-((2,3,4,5,6-pentafluoro-N-methylphenyl)sulfonamido)acetamido)-N-hydroxybenzamide', '4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-N-hydroxybenzamide', '4-[[(4-Cyclohexylphenyl)methyl][2-[methyl[(2,3,4,5,6-pentafluorophenyl)sulfonyl]amino]acetyl]amino]-N-hydroxybenzamide', '4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl-2,3,4,5,6-pentafluorobenzenesulfonamido)acetamido}-N-hydroxybenzamide', 'SH5-07', 'SH5-07', '1456632-41-9']	625.166983	4.749950000000004	both	mcebio	pluskal_mce_1D2_I7_id
XJMMNTGIMDZPMU-UHFFFAOYSA-N	XJMMNTGIMDZPMU	CC(CC(=O)O)CC(=O)O	CC(CC(=O)O)CC(=O)O	3-METHYLGLUTARIC ACID	['3-METHYLGLUTARIC ACID', '626-51-7', '3-Methylpentanedioic acid', 'Pentanedioic acid, 3-methyl-', 'Methylglutaric acid', '3-methyl-pentanedioic acid', 'beta-Methylglutaric acid', 'b-Methylglutaric acid', '1219798-68-1', '.beta.-Methylglutaric acid', '3-Methylpentanedioic--d4 Acid', '3Q0P190C7B', 'MFCD00002727', 'NSC-14870', '3-Methylglutaricacid', 'Methylglutarate', 'UNII-3Q0P190C7B', 'b-Methylglutarate', '3-Methylglutarate', '3-methyl-Glutarate', 'beta-Methylglutarate', 'EINECS 210-951-5', 'NSC 14870', '3-methylpentanedioate', 'METHYGLUTARATE', 'monomethylglutaric acid', 'MGA, 3MG acid', 'b-methyl-Glutaric acid', '3-methyl-Glutaric acid', 'beta-methyl-Glutaric acid', 'bmse000575', '3-Methylglutaric acid, 99%', 'SCHEMBL258152', 'CHEBI:68566', 'AMY4060', 'DTXSID50211649', 'GLUTARIC ACID, 3-METHYL-', 'NSC14870', 'LMFA01170117', 's3347', 'AKOS005146191', '3-Methylpropane-1,3-dicarboxylic acid', 'GLUTARIC ACID, .BETA.-METHYL-', 'AS-39046', 'SY049418', 'DB-073168', 'HY-113410', 'A8660', 'CS-0059397', 'M0330', 'NS00014729', 'EN300-66371', '3-Methylglutaric acid, purum, >=98.0% (GC)', 'Q-101919', 'Q27137013', 'Z1041180516', '099C94FB-2103-4FA2-91C8-B5700FC750CD', '3-methyl glutaric acid', 'FT-0616162', '3-METHYLGLUTARIC ACID', '3-Methylglutaric acid', '626-51-7']	146.057909	0.5718999999999997	negative	mcebio	pluskal_mce_1D2_I7_id
NGEWQZIDQIYUNV-UHFFFAOYSA-N	NGEWQZIDQIYUNV	CC(C)C(O)C(=O)O	CC(C)C(O)C(=O)O	2-Hydroxy-3-methylbutyric acid	['2-Hydroxy-3-methylbutyric acid', '2-Hydroxy-3-methylbutanoic acid', '4026-18-0', '2-Hydroxyisovaleric acid', 'alpha-hydroxyisovaleric acid', '600-37-3', '2-Oxyisovaleric acid', 'Butanoic acid, 2-hydroxy-3-methyl-', '3-Methyl-2-hydroxybutyric acid', 'DL-2-Hydroxyisovaleric acid', 'DL-2-Hydroxy-3-methylbutanoic acid', '2-Hydroxyisopentanoic acid', '02X1W97FWN', '2-Oxyisovalerate', 'CHEBI:60645', 'D-Valic acid', 'L-Valic acid', '2-Hydroxyisovalerate', 'NSC-227884', '(+/-)-2-HYDROXYISOVALERIC ACID', 'A-hydroxyisovalerate', '2-Hydroxyisopentanoate', 'alpha-hydroxyisovalerate', 'DL-a-hydroxyisovalerate', 'DL-2-Hydroxyisovalerate', 'DL-alpha-hydroxyisovalerate', '3-Methyl-2-hydroxybutyrate', 'DL-2-Hydroxy-3-methylbutanoate', 'NSC 227884', 'UNII-02X1W97FWN', '2-Hydroxy-3-methyl butyric acid', 'EINECS 209-994-2', 'EINECS 223-697-5', '(1)-2-Hydroxy-3-methylbutyric acid', 'NSC227884', '(+/-)-2-Hydroxy-3-methylbutyric acid', 'A-hydroxyisovaleric acid', 'DL-a-hydroxyisovaleric acid', 'SCHEMBL43434', '(RS)-2-hydroxyisovaleric acid', '2-Hydroxy-3-methylbutanoicacid', 'DL-alpha-hydroxyisovaleric acid', 'CHEMBL1162479', 'NGEWQZIDQIYUNV-UHFFFAOYSA-', 'DTXSID10863305', '3-methyl-2-oxidanyl-butanoic acid', '2-Hydroxy-3-methylbutanoic acid #', 'AMY22056', 'BCP33333', 'BCP33335', 'D-ALPHA-HYDROXYISOVALERICACID', 'LMFA01050478', 'MFCD00004242', 's6098', '.ALPHA.-HYDROXYISOVALERIC ACID', 'AKOS000278106', 'AKOS016182980', '2-Hydroxy-3-methylbutyric acid, 99%', 'AB88448', 'CS-W008150', 'HY-W008150', 'DL-.ALPHA.-HYDROXYISOVALERIC ACID', 'AS-12349', 'PD099517', 'SY041974', 'SY066296', '(+/-)-2-HYDROXYISOPENTANOIC ACID', 'Butanoic acid,2-hydroxy-3-methyl-,(2R)-', 'BUTYRIC ACID, 2-HYDROXY-3-METHYL-', 'DB-021168', 'DB-293121', 'NS00014672', '(+/-)-.ALPHA.-HYDROXYISOVALERIC ACID', '2-Methylpyridine-4-boronic?acid?pinacol?ester', 'EN300-115018', 'F19720', 'A825017', 'W-106368', 'Q27104874', '( inverted exclamation markA)-2-Hydroxyisopentanoic Acid', '(R)-2-Hydroxyisovaleric acid;D-alpha-Hydroxyisovaleric acid', 'InChI=1/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)', '2-Hydroxy-3-methylbutyrate', 'FT-0635106', 'FT-0659220', 'FT-0691710', '2-Hydroxy-3-methylbutyric acid', '2-Hydroxy-3-methylbutanoic acid', '4026-18-0']	118.062994	0.0878999999999999	missing	mcebio	pluskal_mce_1D2_I7_id
RHWKPHLQXYSBKR-BMIGLBTASA-N	RHWKPHLQXYSBKR	CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	Dolutegravir	"['Dolutegravir', '1051375-16-6', 'GSK1349572', 'S/GSK1349572', 'Tivicay', 'GSK-1349572', 'GSK 1349572', 'Dolutegravir (GSK1349572)', 'S-349572', ""(4r,12as)-N-(2,4-Difluorobenzyl)-7-Hydroxy-4-Methyl-6,8-Dioxo-3,4,6,8,12,12a-Hexahydro-2h-Pyrido[1',2':4,5]pyrazino[2,1-B][1,3]oxazine-9-Carboxamide"", 'CHEBI:76010', 'UNII-DKO1W9H7M1', 'DKO1W9H7M1', 'Dolutegravir  DTG', 'S-GSK1349572', 'Dolutegravir [USAN]', 'HSDB 8152', ""(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide"", '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide', 'Dolutegravir (USAN)', '1051375-16-6 (free)', 'Tivicay (TN)', ""2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)-"", '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide', ""(4R,12aS)-N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide"", 'Dolutegravir [USAN:INN]', 'dolutegravirum', 'Soltegravir', ""(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide"", '3s3m', '3s3n', '3s3o', '(4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[[?]:[?]]pyrazino[[?]][1,3]oxazine-9-carboxamide', 'DOLUTEGRAVIR [MI]', 'DOLUTEGRAVIR [INN]', 'DOLUTEGRAVIR [VANDF]', 'SCHEMBL82071', 'MLS006011137', 'DOLUTEGRAVIR [WHO-DD]', 'GTPL7365', 'CHEMBL1229211', 'DTXSID90909356', 'J05AX12', 'RHWKPHLQXYSBKR-BMIGLBTASA-N', '(4R,12aS)-N-', 'EX-A1695', 'BDBM50062551', 'MFCD20488027', 's2667', 'AKOS025396657', 'S/GSK-1349572', 'BCP9000620', 'CCG-268876', 'CS-0454', 'DB08930', 'Dolutegravir (0.1 mg/mL in Methanol)', 'NCGC00346629-01', 'NCGC00346629-02', 'NCGC00346629-11', 'AC-28371', 'AS-75277', 'HY-13238', 'SMR004702915', 'NS00099377', 'S/GSK1349572,GSK1349572', 'D10066', 'EN300-7409916', 'A854801', 'Q937224', 'J-501471', 'Z2235801952', '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0(3),?]tetradeca-10,13-diene-13-carboxamide', '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0,3,8]tetradeca-10,13-diene-13-carboxamide', ""(4R,12.ALPHA.S)-N-((2,4-DIFLUOROPHENYL)METHYL)-7-HYDROXY-4-METHYL-6,8-DIOXO-3,4,6,8,12,12.ALPHA.-HEXAHYDRO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-.BETA.)(1,3)OXAZINE-9-CARBOXAMIDE"", ""(4R,12alphaS)-N-((2,4-DIFLUOROPHENYL)METHYL)-7-HYDROXY-4-METHYL-6,8-DIOXO-3,4,6,8,12,12alpha-HEXAHYDRO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-beta)(1,3)OXAZINE-9-CARBOXAMIDE"", '(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-a]pyrido[1,2-d]pyrazine-9-carboxamide', '(4R,12aS)-N-(2,4-Difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamide', ""(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1 ,3]oxazine-9-carboxamide"", '(4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazine-9-carboxamide', '(4R,9aS)-5-hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diaza-anthracene-7-carboxylic acid-2,4 difluorobenzylamide', '(4R,9aS)-5-Hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diazaanthracene-7-carboxylic acid 2,4-difluorobenzylamide', ""2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)"", '(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1,2:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide', 'Dolutegravir', 'Dolutegravir', '1051375-16-6']"	419.129277	1.62615	both	mcebio	pluskal_mce_1D2_I7_id
QOHNRGHTJPFMSL-UHFFFAOYSA-N	QOHNRGHTJPFMSL	S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cc(N=C=S)ccc2)c1	S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cc(N=C=S)ccc2)c1	MRS 2578	"['MRS 2578', '711019-86-2', 'MRS-2578', 'MRS2578', '1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane', ""1,1'-(butane-1,4-diyl)bis(3-(3-isothiocyanatophenyl)thiourea)"", 'CHEMBL1321988', '1-(3-isothiocyanatophenyl)-3-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea', 'C20H20N6S4', '3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea', 'GTPL1753', 'SCHEMBL17644288', 'DTXSID90582027', 'BCPP000156', 'HMS3651B19', 'HMS3747G13', 'HMS3884B20', 'EX-A4492', 'BDBM50454137', 'HB1966', 'MFCD07370141', 's2855', 'AKOS024456955', 'BCP9000966', 'CCG-269467', 'CS-0416', 'NCGC00092312-01', 'NCGC00092312-02', 'AC-32750', 'AS-19548', 'HY-13104', 'MRS 2578, >=95% (HPLC)', 'SW219214-1', 'L024006', 'Q27087779', ""N,N''-1,4-Butanediylbis[N'-(3-isothioc yanatophenyl)thiourea"", ""N,N'-Butane-1,4-diylbis[N'-(3-isothiocyanatophenyl)(thiourea)]"", '3-(3-isothiocyanatophenyl)-1-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea', 'FT-0746841', ""N,N''-1,4-Butanediylbis[N'-(3-isothiocyanatophenyl)thiourea"", 'MRS 2578', 'MRS 2578', '711019-86-2']"	472.063229	3.6859600000000015	missing	mcebio	pluskal_mce_1D2_I7_id
NJBFJCJKWWIKRD-HSZRJFAPSA-N	NJBFJCJKWWIKRD	CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(C#N)ccc(CCC(=O)O)c1	CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1c(C#N)ccc(CCC(=O)O)c1	SB-423562	['SB-423562', '351490-27-2', 'SHP-635', 'NPSP-795', 'CHEMBL1084513', '615K7YBS59', 'SB-423562-a', '(R)-3-(4-Cyano-3-(3-((1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl)amino)-2-hydroxypropoxy)phenyl)propanoic acid', '3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid', '4-Cyano-3-((2R)-3-((2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl)amino)-2-hydroxypropoxy)benzenepropanoic acid', 'Benzenepropanoic acid, 4-cyano-3-((2R)-3-((2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl)amino)-2-hydroxypropoxy)-', 'UNII-615K7YBS59', 'NJBFJCJKWWIKRD-HSZRJFAPSA-N', 'NPSP795', 'GTPL9476', 'SCHEMBL3348292', 'EX-A3679A', 'BPA49027', 'BDBM50318876', 'AKOS037649124', 'CS-6746', 'AC-35673', 'BS-16648', 'HY-15105', 'SB-423562?', 'D77974', 'Q27896275', '(R)-3-(4-Cyano-3-(3-((1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl)amino)-2-hydroxypropoxy)phenyl)propanoicacid', '(R)-3-(4-cyano-3-(3-(1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-ylamino)-2-hydroxypropoxy)phenyl)propanoic acid', '3-{4-Cyano-3-[(R)-2-hydroxy-3-(2-indan-2-yl-1,1-dimethyl-ethylamino)-propoxy]-phenyl}-propionic acid', 'EX-A3679', '351490-92-1', 'SB-423562', 'SB-423562', '351490-27-2']	436.236208	2.807230000000001	both	mcebio	pluskal_mce_1D2_I7_id
STAFOGVMELKGRI-UHFFFAOYSA-N	STAFOGVMELKGRI	CC1=C(CSC(=S)N2CCCCC2)C(=O)c2ccccc2C1=O	CC1=C(CSC(=S)N2CCCCC2)C(=O)c2ccccc2C1=O	94164-88-2	['94164-88-2', 'PKM2-IN-1', 'PKM2 inhibitor', 'PKM2 inhibitor(compound 3k)', 'MDK4882', '(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)methyl piperidine-1-carbodithioate', 'CHEMBL4128703', '(3-methyl-1,4-dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate', 'PKM2inhibitor(compound3k)', 'SCHEMBL24131659', 'BCP23555', 'EX-A2027', 'BDBM50271043', 's8616', 'AKOS037515540', 'CCG-267978', 'CS-8094', 'AC-35587', 'BS-17939', 'HY-103617', 'D80523', 'compound 3k', '94164-88-2', 'PKM2-IN-1', '94164-88-2']	345.085721	3.7766800000000025	missing	mcebio	pluskal_mce_1D2_I7_id
SQOCEMCKYDVLMM-UHFFFAOYSA-N	SQOCEMCKYDVLMM	Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1	Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1	Seltorexant	['Seltorexant', '1293281-49-8', 'JNJ-42847922', '[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone', '(5-(4,6-Dimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)methanone', '2-{5-[2-fluoro-6-(2H-1,2,3-triazol-2-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}-4,6-dimethylpyrimidine', 'MIN-202', 'Seltorexant [USAN]', 'Seltorexant (USAN/INN)', 'GTPL9308', 'SCHEMBL1671257', 'CHEMBL3597971', 'JNJ-922', 'SQOCEMCKYDVLMM-UHFFFAOYSA-N', 'BDBM118454', 'EX-A4759', 'AKOS032954213', 'SB19652', 'JNJ42847922', 'AC-36998', 'MS-26993', 'HY-109012', 'CS-0030510', 'D11269', 'E77321', 'EN300-22831084', 'US8653263, 107', '((3aR,6aS)-5-(4,6-dimethylpyrimidin- 2-yl)hexahydropyrrolo(3,4-c)pyrrol-2(1H)-yl)(2-fluoro- 6-(2H-1,2,3-triazol-2-yl)phenyl)methanone', '[5-(4,6-Dimethyl-pyrimidin-2-yl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-(2-fluoro-6-[1,2,3]triazol-2-yl-phenyl)-methanone', 'JNJ-42847922JNJ-42847922', 'Seltorexant', 'Seltorexant', '1293281-49-8']	407.186987	1.2868899999999994	positive	mcebio	pluskal_mce_1D2_I7_id
BFSMGDJOXZAERB-UHFFFAOYSA-N	BFSMGDJOXZAERB	CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1	CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1	Dabrafenib	['Dabrafenib', '1195765-45-7', 'Tafinlar', 'GSK2118436A', 'Dabrafenib (GSK2118436)', 'UNII-QGP4HA4G1B', 'QGP4HA4G1B', 'GSK-2118436A', 'GSK 2118436', 'GSK-2118436', 'CHEBI:75045', '1195765-45-7 (free base)', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-tert-butylthiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'DTXSID20152499', 'Dabrafenib (USAN)', 'GSK 2118436A', 'N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide', 'DABRAFENIB [USAN]', 'BENZENESULFONAMIDE, N-(3-(5-(2-AMINO-4-PYRIMIDINYL)-2-(1,1-DIMETHYLETHYL)-4-THIAZOLYL)-2-FLUOROPHENYL)-2,6-DIFLUORO-', 'Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-', 'N-(3-(5-(2-AMINOPYRIMIDIN-4-YL)-2-TERT-BUTYL-1,3-THIAZOL-4-YL)-2-FLUOROPHENYL)-2,6-DIFLUOROBENZENESULFONAMIDE', 'N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', 'Dabrafenib (Free Base)', 'Dabrafenib [USAN:INN]', 'dabrafenibum', 'Dabrafenib?', 'P06', 'N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide', 'DABRAFENIB [MI]', 'DABRAFENIB [INN]', 'DABRAFENIB [VANDF]', 'DABRAFENIB [WHO-DD]', 'MLS006011052', 'SCHEMBL806377', 'GTPL6494', 'CHEMBL2028663', 'DTXCID8074990', 'BRAF Inhibitor GSK2118436', 'DABRAFENIB, KB-57246', 'L01XE23', 'BFSMGDJOXZAERB-UHFFFAOYSA-N', 'HMS3656D12', 'HMS3672G05', 'AMY10291', 'BCP09341', 'EX-A1320', 'BDBM50428286', 'FD5028', 'MFCD17215684', 'NSC764134', 'NSC800083', 'AKOS024463285', 'AKOS032950004', 'CCG-264736', 'CS-0692', 'DB08912', 'NSC-764134', 'NSC-800083', 'SB13355', 'NCGC00346716-01', 'NCGC00346716-02', 'NCGC00346716-14', 'AC-25889', 'AS-19634', 'HY-14660', 'N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfo', 'SMR004702844', '1ST169306', 'NS00040699', 'S2807', 'SW219503-1', 'D10064', 'AB01565833_02', 'A852141', 'J-004153', 'Q3011604', 'BRD-K09951645-066-01-2', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-(1,1-dimethylethyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'N-{3-(5-(2-aminopyrimidin-4-yl)-2-(1,1-dimethylethyl)thiazol-4-yl)-2-fluorophenyl}-2,6- difluorobenzenesulfonamide', 'N-{3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', 'N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butylthiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', '(GSK2118436) pound notDabrafenib', '1195768-06-9', 'Dabrafenib (Mesylate)', 'Dabrafenib mesylate', 'GSK 2118436B', 'dabrafenib mesilate', 'Dabrafenib mesylate [USAN]', 'UNII-B6DC89I63E', 'GSK-2118436 mesylate', 'GSK-2118436B', 'METHANE SULFONATE SALT', 'GSK2118436B', 'GSK2118436 Mesylate', 'B6DC89I63E', 'CHEBI:75048', 'GSK-2118436B MESYLATE', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide methanesulfonate', 'GSK2118436B, methane sulfonate salt', 'GSK-2118436 METHANESULFONATE SALT', 'GSK-2118436B METHANESULFONATE SALT', 'GSK2118436 Mesylate;GSK 2118436B', 'Dabrafenib mesilate (JAN)', 'Dabrafenib mesylate (USAN)', 'DABRAFENIB MESILATE [JAN]', 'Taflinar', 'N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methanesulfonic acid', 'Dabrafenib methanesulfonate', 'Tafinlar (TN)', 'GSK2118436 Methane sulfonate salt', 'dabrafenib monomesylate', 'Dabrafenib Mesylate (GSK-2118436)', 'GSK 2118436 Mesylate', 'SCHEMBL1127269', 'CHEMBL2105729', 'DABRAFENIB MESYLATE [MI]', 'DTXSID70152500', 'AMY30045', 'BCP04738', 'EX-A1559', 'DABRAFENIB MESILATE [WHO-DD]', 'HY-14660A', 'MFCD20922872', 's5069', 'AKOS025396661', 'CCG-270246', 'CS-1641', 'DABRAFENIB MESYLATE [ORANGE BOOK]', 'AC-31302', 'AS-17010', 'FT-0696677', 'D10104', 'A903491', 'SR-01000941590', 'SR-01000941590-1', 'Q27145089', 'GSK2118436 Ms salt, Dabrafenib Ms salt, GSK2118436A Ms salt', 'BENZENESULFONAMIDE, N-(3-(5-(2-AMINO-4-PYRIMIDINYL)-2-(1,1-DIMETHYLETHYL)-4-THIAZOLYL)- 2-FLUOROPHENYL)-2,6-DIFLUORO-, METHANESULFONATE (1:1)', 'Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-, methanesulfonate (1:1)', 'Dabrafenib mesylateN-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide, methanesulfonic acid; Dabrafenib Mesylate', 'N-(3-(5-(2-AMINOPYRIMIDIN-4-YL)-2-(1,1-DIMETHYLETHYL)THIAZOL-4-YL)-2-FLUOROPHENYL)-2,6- DIFLUOROBENZENESULFONAMIDE MONOMETHANESULFONATE', 'N-{3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide methanesulfonate', 'N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide methanesulfonate', 'GSK2118436 Mesylate; GSK 2118436B', 'Dabrafenib', 'Dabrafenib (Mesylate)', '1195768-06-9']	519.101052	3.680920000000001	positive	mcebio	pluskal_mce_1D2_I7_id
IPZFPROOBOUEIG-UHFFFAOYSA-N	IPZFPROOBOUEIG	CCCc1ncc(C[n+]2ccccc2C)c(N)n1	CCCc1ncc(C[n+]2ccccc2C)c(N)n1	amprolium	['amprolium', 'Amprolium ion', '13082-85-4', 'UNII-H2T307KMZR', 'H2T307KMZR', '5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine', 'CHEBI:85266', 'Picolinium, 1-((4-amino-2-propyl-5-pyrimidinyl)methyl)-2-', 'Pyridinium, 1-((4-amino-2-propyl-5-pyrimidinyl)methyl)-2-methyl-', 'CHEMBL97350', 'DTXSID9048140', 'amprolium cation', 'amprolium(1+)', 'Spectrum_000052', 'Prestwick0_000008', 'Prestwick1_000008', 'Prestwick2_000008', 'Prestwick3_000008', 'Spectrum2_000122', 'Spectrum3_000302', 'Spectrum4_000150', 'Spectrum5_000816', 'BSPBio_000015', 'BSPBio_001864', 'KBioGR_000600', 'KBioSS_000432', 'DivK1c_000149', 'SCHEMBL363586', 'SPBio_000164', 'SPBio_001936', '1-<(2-Propyl-4-amino-5-pyrimidinyl)methyl>pyridinium', 'BPBio1_000017', 'CHEMBL1179735', 'KBio1_000149', 'KBio2_000432', 'KBio2_003000', 'KBio2_005568', 'KBio3_001364', 'NINDS_000149', '1-(4-amino-2-propyl-pyrimidin-5-ylmethyl)-2-methyl-pyridinium', 'AMY36958', '5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propyl-pyrimidin-4-amine', 'BDBM50027794', 'ZINC00000934', 'AKOS005657179', 'IDI1_000149', 'SBI-0051284.P003', 'NS00008141', 'BRD-K90027121-300-08-2', 'Q27158445', '1-[(4-Amino-2-propyl-5-pyrimidinyl)methyl]-2-methylpyridinium', '1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium', '1-(4-Amino-2-propyl-pyrimidin-5-ylmethyl)-2-methyl-pyridinium; chloride', '1-(4-Amino-2-propyl-pyrimidin-5-ylmethyl)-2-methyl-pyridinium chloride; Hydrochloride(Amprolium)', '1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridinium', 'STL018669', '1-(2-Propyl-6-amino-5-pyrimidinylmethyl)-2-methylpyridinium', '137-88-2', 'Amprolium (hydrochloride)', 'Amprolium hydrochloride', 'Amprolium HCl', 'Mepyrium', 'Amprol', 'Amprovine', 'Thiacoccid', 'Amprol 25', 'Amprol 25 per cent', 'Corid 20%', '1-((4-Amino-2-propylpyrimidin-5-yl)methyl)-2-methylpyridin-1-ium chloride hydrochloride', 'Corid', 'DTXSID0045547', '95CO6N199Q', 'NSC-523454', 'NCGC00017020-01', 'CAS-137-88-2', 'Amprolsol vet', 'Corid vet', 'AMPROCIDUM', 'DTXCID8025547', '5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride', 'Pyridinium, 1-[(4-amino-2-propyl-5-pyrimidinyl)methyl]-2-methyl-, chloride, hydrochloride (1:1:1)', 'NSC-755872', 'EINECS 205-307-5', '3053-18-7', 'NSC 523454', 'UNII-95CO6N199Q', 'Amprolium (TN)', 'PYRIDINIUM, 1-((4-AMINO-2-PROPYL-5-PYRIMIDINYL)METHYL)-2-METHYL-, CHLORIDE, HYDROCHLORIDE (1:1:1)', 'Prestwick_880', 'EINECS 221-272-9', '1-((4-Amino-2-propyl-5-pyrimidinyl)methyl)-2-methylpyridinium chloride monohydrochloride', '1-[(4-Amino-2-propyl-5-pyrimidinyl)methyl]-2-picolinium chloride monohydrochloride', 'AMPROLIUM [USP-RS]', 'Amprolium [USP:INN:BAN]', 'Pyridinium, 1-((4-amino-2-propyl-5-pyrimidinyl)methyl)-2-methyl-, chloride, monohydrochloride', 'MLS002154169', 'SCHEMBL204023', 'SPECTRUM1500124', 'AMPROLIUM [GREEN BOOK]', 'amprolium chloride hydrochloride', 'CHEMBL1318296', 'HY-B0937A', 'AMPROLIUM [USP MONOGRAPH]', 'HMS1568A17', 'HMS1920E03', 'Pharmakon1600-01500124', 'Tox21_110740', 'CCG-39883', 'NSC523454', 'NSC755872', 's4144', 'AKOS015951353', 'Tox21_110740_1', 'CS-5293', 'Pyridinium, chloride, monohydrochloride', '2-Picolinium, 1-((4-amino-2-propyl-5-pyrimidinyl)methyl)-, chloride, hydrochloride', '2-Picolinium, 1-((4-amino-2-propyl-5-pyrimidinyl)methyl)-, chloride, monohydrochloride', 'AMPROLIUM HYDROCHLORIDE [WHO-DD]', 'NCGC00017020-02', 'NCGC00017020-03', 'NCGC00094589-01', 'NCGC00094589-02', 'NCGC00263460-01', '2-Picolinium, chloride, monohydrochloride', 'AS-13051', 'SMR001233467', 'FT-0602840', 'SW197002-3', 'A16410', 'D07571', 'I10002', 'AB00053832_02', 'AMPROLIUM HYDROCHLORIDE FOR VETERINARY USE', 'A807315', 'Q27888479', 'Amprolium hydrochloride, VETRANAL(TM), analytical standard', 'Amprolium, United States Pharmacopeia (USP) Reference Standard', 'AMPROLIUM HYDROCHLORIDE FOR VETERINARY USE [EP MONOGRAPH]', '1-((4-amino-2-propylpyrimidin-5-yl)methyl)-2-methylpyridinium chloride hydrochloride', '1-[(4-Amino-2-propyl-5-pyrimidinyl)methyl]-2-methylpyridinium Chloride Hydrochloride', '2-Picolinium,1-[(4-amino-2-propyl-5-pyrimidinyl)methyl]-,chloride,hydrochloride', 'amprolium', 'Amprolium (hydrochloride)', '137-88-2']	243.160423	1.11078	positive	mcebio	pluskal_mce_1D2_I8_id
COCYGNDCWFKTMF-UHFFFAOYSA-N	COCYGNDCWFKTMF	O=c1cc(-c2ccccc2)oc2c1ccc(O)c2O	O=c1cc(-c2ccccc2)oc2c1ccc(O)c2O	7,8-dihydroxyflavone	['7,8-dihydroxyflavone', '38183-03-8', '7,8-dihydroxy-2-phenyl-4H-chromen-4-one', '7,8-Dihydroxyflavone hydrate', '7,8-DHF', '4H-1-Benzopyran-4-one, 7,8-dihydroxy-2-phenyl-', '7,8-Dihydroxy-flavone', '7,8-Dihydroxy-2-phenyl-chromen-4-one', '7,8-dihydroxy-2-phenylchromen-4-one', '7,8-Dihydroxy-2-phenyl-4-benzopyrone', 'MFCD00006836', 'ADB6MA8ZV2', '7,8-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one', 'CHEMBL75267', 'NSC-750341', 'EINECS 253-812-4', 'BRN 0234350', '7,8-diOH-Flavone', 'Spectrum_001087', 'Spectrum2_000952', 'Spectrum3_000213', 'Spectrum4_001823', 'Spectrum5_000585', 'UNII-ADB6MA8ZV2', '8-DHF', 'BSPBio_001825', 'KBioGR_002491', 'KBioSS_001567', 'SPECTRUM201315', '5-18-04-00079 (Beilstein Handbook Reference)', 'BIDD:ER0103', 'DivK1c_000371', 'SCHEMBL419316', 'SPBio_000944', 'MEGxp0_001683', '7,8-dihydroxy-2-phenylchromone', 'FEMA NO. 4830', 'HMS501C13', 'KBio1_000371', 'KBio2_001567', 'KBio2_004135', 'KBio2_006703', 'KBio3_001325', 'DTXSID00191568', 'CHEBI:140464', 'NINDS_000371', 'HMS1923A03', 'HMS3263G12', 'HMS3743I05', 'HMS3886D10', 'BCP14497', 'Tox21_501075', 'BDBM50093539', 'CCG-39038', 'DHF, 7,8-', 'NSC750341', 's8319', 'AKOS015856571', 'CS-W014088', 'HY-W013372', 'NSC 750341', 'SDCCGMLS-0066465.P001', 'IDI1_000371', 'NCGC00095217-01', 'NCGC00095217-02', 'NCGC00095217-03', 'NCGC00095217-12', 'NCGC00178976-01', 'NCGC00261760-01', 'AC-23011', 'DS-16246', 'PD002189', 'SY111956', 'DB-049244', 'D1916', 'NS00009738', '7,8-Dihydroxyflavone hydrate, >=98% (HPLC)', 'C74948', '4H-1-Benzopyran-4-one,7,8-dihydroxy-2-phenyl-', 'A824039', 'SR-05000002499', 'SR-05000002499-1', 'BRD-K49535716-001-02-4', 'BRD-K49535716-001-03-2', 'Q19596931', '2(1H)-Pentalenone, 4,5,6,6a-tetrahydro-1,3-dimethyl-', '7,8-dihydroxy-2-phenyl-chromen-4-one;7,8-Dihydroxyflavone', 'FT-0639436', '7,8-dihydroxyflavone', '7,8-Dihydroxyflavone', '38183-03-8']	254.057909	2.0378300000000005	both	mcebio	pluskal_mce_1D2_I8_id
VEZXFTKZUMARDU-UHFFFAOYSA-N	VEZXFTKZUMARDU	CC(C)=CCc1c(O)c2c(cc1O)oc1c(c(CC=C(C)C)c(O)c(O)c1)c2=O	CC(C)=CCc1c(O)c2c(cc1O)oc1c(c(CC=C(C)C)c(O)c(O)c1)c2=O	gamma-Mangostin	['gamma-Mangostin', '31271-07-5', 'Normangostin', '1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one', 'G7HS6P8ZEC', '1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one', 'CHEBI:67548', 'UNII-G7HS6P8ZEC', 'CHEMBL260553', 'DTXSID50185194', '1,3,6,7-Tetrahydroxy-2,5-bis(3-methyl-2-butenyl)-9H-xanthen-9-one', '2,8-Bis(3-methyl-2-butenyl)-1,3,6,7-tetrahydroxy-9H-xanthen-9-one', '9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-', '1,7-BIS(3-METHYLBUT-2-ENYL)-2,3,6,8-TETRAKIS(OXIDANYL)XANTHEN-9-ONE', '9H-XANTHEN-9-ONE, 1,3,6,7-TETRAHYDROXY-2,8-BIS(3-METHYL-2-BUTEN-1-YL)', '?-MANGOSTIN', 'r-mangostin', 'g-Mangostin', 'gamma- Mangostin', '|A- Mangostin', 'SCHEMBL3753526', 'DTXCID60107685', 'VEZXFTKZUMARDU-UHFFFAOYSA-N', '7-O-DEMETHYL-alpha-MANGOSTIN', 'HY-N1957', 'gamma-Mangostin, >=98% (HPLC)', 'BDBM50241453', 'MFCD00951752', 'PDSP1_000060', 'PDSP2_000060', 'AKOS022190352', '7-O-DEMETHYL-.ALPHA.-MANGOSTIN', 'AC-35173', 'MS-26679', 'CS-0018275', 'Q-100393', 'Q27136016', '1,3,6,7-Tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9CI', '1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)-9H-xanthen-9-one', 'FT-0686617', 'γ-Mangostin', 'gamma-Mangostin', 'Gamma-Mangostin', '31271-07-5']	396.157288	2.8699900000000023	positive	mcebio	pluskal_mce_1D2_I8_id
PRJKNHOMHKJCEJ-UHFFFAOYSA-N	PRJKNHOMHKJCEJ	O=C(O)Cc1cnc[nH]1	O=C(O)Cc1cnc[nH]1	645-65-8	['645-65-8', 'Imidazole-4-acetic acid', 'imidazoleacetic acid', '2-(1H-imidazol-5-yl)acetic acid', '1H-Imidazole-4-acetic acid', '2-(1H-imidazol-4-yl)acetic acid', 'Imidazolyl-4-acetic acid', '4(5)-Imidazoleacetate', 'IMAC', '4-Imidazoleacetic acid', '4-Imidazoleacetate', 'imidazol-4-ylacetic acid', '(1H-Imidazol-4-yl)-acetic acid', '1H-Imidazol-4-ylacetic acid', 'Imidazole-4-acetate', 'Imidazole acetic acid', 'CHEBI:16974', 'Imidazole-5-acetic acid', 'Lopac-I-0375', 'CHEMBL784', 'IGZ30Z24EJ', 'NSC-60104', 'IZC', 'Imidazole-4-aceticacid', 'UNII-IGZ30Z24EJ', '1h-imidazole-5-acetic acid', 'Imidazoleacetic acid (VAN)', 'NSC 60104', 'Spectrum_001878', 'SpecPlus_000672', 'SCHEMBL49', 'imidazol-5-ylacetic acid', 'Biomol-NT_000244', 'Lopac0_000609', '1H-imidazol-5-ylacetic acid', 'KBioSS_002404', 'DivK1c_006768', 'BPBio1_000793', '1H-Imidazol-4-ylacetic acid #', 'BDBM85712', 'CHEBI:70804', 'KBio1_001712', 'KBio2_002399', 'KBio2_004967', 'KBio2_007535', 'DTXSID50214751', '(3H-imidazol-4-yl)-acetic acid', '2-(1H-imidazol-5-yl)aceticacid', '(IMIDAZOL-4-YL)ACETIC ACID', 'AMY39839', 'NSC60104', '2-(1H-imidazole-5-yl)acetic acid', 'BDBM50026410', 'MFCD01570463', 'NSC_96215', 'PDSP1_000242', 'PDSP2_000241', '2-(3H-imidazol -4-yl )acetic acid', 'AKOS005264531', 'AKOS015854537', 'CCG-204698', 'SDCCGSBI-0050591.P003', 'NCGC00015544-01', 'NCGC00015544-02', 'NCGC00015544-03', 'NCGC00015544-04', 'NCGC00015544-05', 'NCGC00015544-06', 'NCGC00162202-01', 'NCGC00162202-02', 'NCGC00162202-03', 'CAS_645-65-8', 'TS-01654', 'DB-073513', 'DB-291764', 'HY-113413', 'CS-0059400', 'NS00014847', 'EN300-99349', 'C02835', 'C16158', 'A835408', 'A846463', 'C2367A7F-EFBF-4ACE-A441-496E7F6B49FD', 'Q27891434', '(1H-Imidazol-4-yl)acetic acid;Imidazole-4-acetic acid;2-(1H-imidazol-5-yl)acetic acid', 'imidazole-4acetic acid', 'ACT06174', 'BB 0259915', 'FT-0660552', '3251-69-2', 'Imidazoleacetic acid (hydrochloride)', '4-Imidazoleacetic acid hydrochloride', '2-(1H-imidazol-5-yl)acetic acid hydrochloride', '2-(1H-Imidazol-4-Yl)Acetic Acid Hydrochloride', 'Imidazole-4-acetic acid hydrochloride', '4-Imidazoleacetic acid HCl', 'imidazoleacetic acid hydrochloride', '1H-Imidazole-4-acetic acid, monohydrochloride', 'MFCD00012698', 'Imidazole-4-Acetic Acid HCl', 'I4AA', 'ET7A74ROAO', '1H-Imidazole-5-acetic acid hydrochloride', 'Imidazole-4(5)-acetic Acid Hydrochloride', '2-(1H-imidazol-5-yl)acetic acid;hydrochloride', 'imidazole-4-acetic acid monohydrochloride', '(1H-imidazol-4-yl)acetic acid hydrochloride', '(3H-Imidazol-4-yl)-acetic acid; hydrochloride', 'UNII-ET7A74ROAO', 'EINECS 221-840-6', '(4-Imidazolyl)acetic acid hydrochloride', '1H-imidazole-4-acetic acid hydrochloride', 'Imidazole-4-acetic acid, monohydrochloride', 'SCHEMBL45374', '4-Imidazoleacetic acid, HCl', 'MLS000859604', 'SCHEMBL8482521', 'CHEMBL1256325', 'DTXSID00186237', '3-Ethyl-3-methylglutaricanhydride', 'ACT05700', 'BCP18582', 'Tox21_500609', '4-imidazole acetic acid hydrochloride', 'GEO-01571', 'imidazol4-ylacetic acid hydrochloride', 's6094', '4-Carboxymethylimidazole Hydrochloride', 'AKOS015849572', 'AKOS015919988', 'CCG-221913', 'CS-W007686', 'HY-W007686', 'LP00609', '1H-imidazole 4-acetic acid hydrochloride', '2-(1H-Imidazol-5-yl)acetic acid, HCl', 'NCGC00093984-01', 'NCGC00261294-01', '1H-imidazol-4-ylacetic acid hydrochloride', '1H-imidazol-5-ylacetic acid hydrochloride', 'DS-12814', 'SMR000326676', 'SY009288', '4-Imidazoleacetic acid hydrochloride, 98%', 'DB-048233', 'IMIDAZOL-4-ACETIC ACID HYDROCHLORIDE', '2-(1H-imidazol-5-yl)aceticacidhydrochloride', 'A5821', 'AM20090474', 'EU-0100609', 'FT-0618754', 'I0229', '(1H-imidazol-4-yl)-acetic acid hydrochloride', '(4-Imidazolyl)acetic acid hydrochloride, I4AA', 'EN300-342226', 'I 0375', '1H-IMIDAZOLE-4-ACETIC ACID, HYDROCHLORIDE', 'SR-01000075928', '(1H-IMIDAZOL-5-YL)ACETIC ACID HYDROCHLORIDE', 'SR-01000075928-1', '(3H-IMIDAZOL-4-YL)-ACETIC ACID HYDROCHLORIDE', 'Q27277353', 'Z2738358143', '1H-IMIDAZOLE-5-ACETIC ACID, HYDROCHLORIDE (1:1)', 'Imidazolyl-4-acetic acid (hydrochloride)', '645-65-8', 'Imidazoleacetic acid (hydrochloride)', '3251-69-2']	126.042927	-0.0179099999999998	positive	mcebio	pluskal_mce_1D2_I8_id
LZKBAGSBRBMVBE-GVKBFFPQSA-N	LZKBAGSBRBMVBE	OCC1=CC(O)C2(OC3OC(CO)C(O)C(O)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	OCC1=C[C@@H](O)[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	Melittoside	['Melittoside', '19467-03-9', '(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'CHEMBL3810093', 'CHEBI:228888', 'DTXSID101318140', '(2S,3R,4S,5S,6R)-2-{[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'HY-N0915', 'MFCD28964040', 'AC-34524', 'MS-29706', '(2S,3R,4S,5S,6R)-2-{[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,7aH-cyclopenta[c]pyran-4a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'Melittoside', 'Melittoside', '19467-03-9']	524.17412	-5.862399999999989	negative	mcebio	pluskal_mce_1D2_I8_id
SMZYCXAYGPGYRS-NGTUZWGPSA-N	SMZYCXAYGPGYRS	CC(=O)OC1C(O)COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1O	CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O	Isoastragaloside II	['Isoastragaloside II', '86764-11-6', 'Astrasieversianin VII', 'Astrasieversianin-VII', '[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate', 'Isoastragaloside-II', 'CHEBI:190284', 'HY-N0888', 'MFCD17214430', 'AKOS030526953', 'CS-3718', 'NCGC00485976-01', 'AC-34990', 'MS-31537', '1ST178028', 'C17794', 'Isoastragalosides II', 'Isoastragaloside II', 'Isoastragaloside II', '86764-11-6']	826.471472	1.2949000000000035	positive	mcebio	pluskal_mce_1D2_I8_id
MBWUSSKCCUMJHO-ZGXDEBHDSA-N	MBWUSSKCCUMJHO	CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Solamargine	"['Solamargine', '20311-51-7', 'Solamargin', 'UNII-8KG991E7BN', '8KG991E7BN', 'NSC 407810', 'CHEBI:9185', '|A-Solanigrine', 'beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-', 'AC1L2K61', 'NSC-407810', '(-)-SOLAMARGINE', '.ALPHA.-SOLAMARGINE', '.DELTA.-SOLANIGRINE', 'SOLAMARGINE, (-)-', 'CHEMBL443114', 'DTXSID00942456', 'HY-N0069', 'MFCD30207844', 's9145', 'AKOS030526705', 'CCG-270542', 'DB12700', 'AS-75093', '1ST163965', 'NS00073646', 'Q3489126', ""(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", ""(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol"", 'BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4))-', 'o-Solanigrine', 'Solamargin;|A-Solanigrine', 'Solamargin; δ-Solanigrine', 'Solamargine', 'Solamargine', '20311-51-7']"	867.498021	0.8147000000000062	both	mcebio	pluskal_mce_1D2_I8_id
PXGWEUQZDRUMRE-UNZYZCBSSA-N	PXGWEUQZDRUMRE	O=C(OC1C(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(O[C@H]1[C@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1	53209-27-1	"['53209-27-1', ""2'-O-galloylhyperin"", ""2''-Galloylhyperin"", '2""-O-Galloylhyperin', ""2''-O-Galloylhyperin"", '2-O-Galloylhyperin', ""Quercetin 3-beta-galactoside-2''-gallate"", 'CHEMBL505880', '[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate', 'Q-100605', '(2S,3R,4S,5R,6R)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate', '56552-82-0', ""QUERCETIN 3-B-GALACTOSIDE-2'-O-GALLATE"", '2 inverted exclamation mark+/--O-GALLOYLHYPERIN', ""Quercetin-3-O-(2'-galloyl)-beta-D-galactopyranoside"", 'DTXSID50971993', 'CHEBI:190973', 'HY-N0526', 'BDBM50478869', 'MFCD07781428', 'AKOS040759059', 'AC-34477', 'CS-0009061', ""Quercetin 3-O-(2'-galloyl)-beta-D-galactopyranoside"", '(2S,3R,4S,5R,6R)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate', '(2S,3R,4S,5R,6R)-2-{[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXOCHROMEN-3-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL 3,4,5-TRIHYDROXYBENZOATE', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 2-O-(3,4,5-trihydroxybenzoyl)hexopyranoside', ""Benzoic acid, 3,4,5-trihydroxy-, 2'-ester with 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyransyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one"", '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-b-D-galactopyranosyl]oxy]-', 'FT-0689359', '53209-27-1', '2""-O-Galloylhyperin', '53209-27-1']"	616.106435	-3.21994	both	mcebio	pluskal_mce_1D2_I8_id
VYTZWRCSPHQSFX-GBNDHIKLSA-N	VYTZWRCSPHQSFX	O=C1CC2C(CC(O)C2CO)O1	O=C1C[C@@H]2[C@@H](CO)[C@H](O)C[C@@H]2O1	32233-40-2	['32233-40-2', '(-)-Corey lactone diol', '(3aR,4S,5R,6aS)-5-Hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one', 'Corey lactone Diol', '(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one', '54423-47-1', '(3aR,4S,5R,6aS)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one', '(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-hexahydro-2H-cyclopenta[b]furan-2-one', 'rel-Coreylactonediol', '(-) Corey lactone', 'rel-Corey lactone diol', 'Corey lactone diol, (-)-', 'SCHEMBL439263', 'R78KQ4P7T9', 'DTXSID10369135', 'CHEBI:167719', 's5335', '(1S,6S,5R,7R)-7-hydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.0]octan-3-one', 'AKOS015900009', 'AKOS016015263', 'AC-6090', 'CCG-266367', 'CS-W008393', 'DS-5112', 'HY-W008393', '(3aR,4S,5R,6aS)-(-)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one', 'H1418', 'NS00015091', 'F20511', 'J-501165', '(3aR,4S, 5R,6aS)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one', '(3aR,4S,5R,6aS)-(-)-Hexahydro-5-hydroxy-4-hydroxymethyl-2H-cyclopenta[b]furan-2-one', '2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)-', '(3aR,4S,5R,6aS)-(-)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one, 98%', '(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]uran-2-one', '2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, [3aR-(3aalpha,4alpha,5beta,6aalpha)]-', '(-)-Corey lactone', '(+/-)-Corey lactone diol', 'L-Corey lactone', '(+/-)-(3a,4,5,6a)-5-hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopentafuran-2-one', '32233-40-2', '(-)-Corey lactone diol', '32233-40-2']	172.073559	-0.7088000000000003	missing	mcebio	pluskal_mce_1D2_I8_id
NCUJRUDLFCGVOE-UHFFFAOYSA-N	NCUJRUDLFCGVOE	Cc1cc(=O)c2c(O)cc(O)cc2o1	Cc1cc(=O)c2c(O)cc(O)cc2o1	Noreugenin	['Noreugenin', '1013-69-0', '5,7-Dihydroxy-2-methyl-4H-chromen-4-one', '5,7-Dihydroxy-2-methylchromone', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-methyl-', '5,7-dihydroxy-2-methylchromen-4-one', '5,7-Dihydroxy-2-methyl-4H-1-benzopyran-4-one', '2-Methyl-5,7-dihydroxychromone', 'M0KFC1Q5JC', '5,7-Dihydroxy-2-methylchromome', 'CHEBI:67375', '4H-1-Benzopyran-4-one,5,7-dihydroxy-2-methyl-', 'MFCD03001435', 'UNII-M0KFC1Q5JC', 'Chromone, 5,7-dihydroxy-2-methyl-', 'dihydroxymethylchromone', 'dihydroxy methylchromone', 'SCHEMBL168822', '2-Methyl-5,7-dihydroxychromon', 'CHEMBL507707', 'DTXSID80143828', 'HY-N3029', 'AKOS006277487', 'DIHYDROXY METHYLCHROMONE [INCI]', '5,7-dihydroxy-2-methyl-chromen-4-one', '5,7-dihydroxy-2-methylbenzopyran-4-one', 'AS-78622', 'SY310866', 'CS-0023039', 'NS00123695', '5,7-Dihydroxy-2-methyl-4H-chromen-4-one #', 'C20462', 'A897187', 'Q27135833', 'FT-0775292', 'Noreugenin', 'Noreugenin', '1013-69-0']	192.042259	1.0045599999999997	both	mcebio	pluskal_mce_1D2_I8_id
UIVFUQKYVFCEKJ-OPTOVBNMSA-N	UIVFUQKYVFCEKJ	CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(C=NOC(C)(C)C)c3Cn1c2=O	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O	Gimatecan	"['Gimatecan', '292618-32-7', 'ST1481', 'Gimatecan [INN]', 'ST 1481', '7KKS9R192F', '(19S)-19-ethyl-19-hydroxy-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', ""(4S)-11-((E)-((1,1-DImethylethoxy)imino)methyl)-4-ethyl-4-hydroxy-1,12-dihydro-14H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H)-dione"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-11-carboxaldehyde, 4-ethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-, 11-[O-(1,1-dimethylethyl)oxime], [C(E),4S]-"", '292620-90-7', '7-tert-Butoxyiminomethylcamptothecin', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-11-carboxaldehyde, 4-ethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-, 11-(O-(1,1-dimethylethyl)oxime), (C(E),4S)-"", 'LBQ707', '7-t-Butoxyiminomethylcamptothecin', 'DTXSID0057702', 'UNII-7KKS9R192F', 'CPT 184', 'LBQ 707', 'LBQ-707', 'ST-1481', 'GIMATECAN [MART.]', 'GIMATECAN [WHO-DD]', 'SCHEMBL130586', 'CHEMBL113051', 'DTXCID8031491', 'CPT-184', 'HY-B0063', 'Tox21_113726', 'NSC793724', 'AKOS040744810', 'DB06721', 'NSC-793724', 'NCGC00253588-01', 'MS-28097', 'CAS-292618-32-7', 'CS-0006524', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-11-carboxaldehyde, 4-ethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-, 11-(O-(1,1-dimethylethyl)oxime), (4S)-"", 'Gimatecan', 'Gimatecan', '292618-32-7']"	447.179421	3.101210000000002	positive	mcebio	pluskal_mce_1D2_I9_id
KEEHEUGOPCFXAV-VXKWHMMOSA-N	KEEHEUGOPCFXAV	CC(C)(C)c1ccc(S(=O)(=O)N(CC(O)C(N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1	CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1	SPL-410	['SPL-410', '2351886-00-3', 'CHEMBL4759048', 'N-[(2S,3S)-3-Amino-2-hydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide', 'BDBM50546132', 'AKOS040738973', 'MS-29294', 'HY-128356', 'CS-0099069', 'G16853', 'SPL-410', 'SPL-410', '2351886-00-3']	500.195663	3.806960000000003	positive	mcebio	pluskal_mce_1D2_I9_id
GIZQLVPDAOBAFN-UHFFFAOYSA-N	GIZQLVPDAOBAFN	O=S(=O)(O)CC(O)CN1CCN(CCO)CC1	O=S(=O)(O)CC(O)CN1CCN(CCO)CC1	HEPPSO	"['HEPPSO', '68399-78-0', '2-Hydroxy-3-(4-(2-hydroxyethyl)piperazin-1-yl)propane-1-sulfonic acid', '2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid', ""N-(Hydroxyethyl)piperazine-N'-2-hydroxypropanesulfonic acid"", 'NSC 374113', 'MFCD00038351', 'beta-Hydroxy-4-(2-hydroxyethyl)piperazine-1-propanesulphonic acid', '3-[4-(2-Hydroxyethyl)-1-piperazinyl]-2-hydroxypropanesulfonic Acid', '2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propane-1-sulfonic Acid', '1-Piperazinepropanesulfonic acid, .beta.-hydroxy-4-(2-hydroxyethyl)-', 'beta-hydroxy-4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid', '4-(2-Hydroxyethyl)piperazine-1-(2-hydroxypropane-3-sulfonic Acid)', 'EINECS 269-990-1', 'SCHEMBL72732', 'CHEBI:32951', 'GIZQLVPDAOBAFN-UHFFFAOYSA-', 'DTXSID00887353', 'HY-D0874', '1-Piperazinepropanesulfonic acid, beta-hydroxy-4-(2-hydroxyethyl)-', 'AC8090', 'NSC374113', '2-hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]-1-propanesulfonic acid', 'AKOS000668684', 'AKOS016843191', 'NSC-374113', 'AC-24631', 'SY035641', 'CS-0015184', 'H0772', 'NS00063597', 'A836127', 'W-104672', 'Q27115159', '-(2-Hydroxyethyl)piperazine-1-2-hydroxypropanesulfonic acid', '4-(2-hydroxyethyl)piperazine-1-(2-hydroxypropanesulfonic acid)', ""N-(2-Hydroxyethyl)piperazine-N'-2-hydroxypropanesulphonic acid"", '3-[4-(2-Hydroxyethyl)-1-piperazinyl]-2-hydroxypropanesulfonicAcid', '3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxidanyl-propane-1-sulfonic acid', '4-(2-Hydroxyethyl)piperazine-1-(2-hydroxypropanesulfonic acid) monohydrate (HEPPSO)', 'InChI=1/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)', 'FT-0626887', ""N-(2-Hydroxyethyl)piperazine-N'-(2-hydroxypropanesulphonic acid"", 'HEPPSO', 'HEPPSO', '68399-78-0']"	268.109293	-2.1549999999999967	both	mcebio	pluskal_mce_1D2_I9_id
OJHMDRZMENMQFP-UHFFFAOYSA-N	OJHMDRZMENMQFP	Nc1c(C(=O)c2ccccc2)sc2c1cc(C(=O)O)c(=O)[nH]2	Nc1c(C(=O)c2ccccc2)sc2c1cc(C(=O)O)c(=O)[nH]2	LDN-91946	['LDN-91946', '3-amino-2-benzoyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-5-carboxylic acid', 'CHEMBL1190585', '3-amino-2-benzoyl-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid', 'ChemDiv2_004146', 'LDN 91946', 'Oprea1_263045', 'GTPL8661', 'SCHEMBL20007095', 'HMS1380M10', 'BDBM50326016', 'STK547622', 'AKOS001040349', 'IDI1_002861', 'HY-12989', 'MS-24610', 'CS-0012923', 'EU-0043896', 'EN300-49885', 'G13174', 'SR-01000484729', 'SR-01000484729-1', 'Q27079770', 'Z56863481', '3-amino-2-benzoyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-5-carboxylicacid', '3-amino-6-oxo-2-(phenylcarbonyl)-6,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid', '2-Benzoyl-3-amino-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid', '439946-22-2', 'LDN-91946', 'LDN-91946', '439946-22-2']	314.036128	2.02773	positive	mcebio	pluskal_mce_1D2_I9_id
YVUQSNJEYSNKRX-UHFFFAOYSA-N	YVUQSNJEYSNKRX	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	pimozide	['pimozide', '2062-78-4', 'Orap', 'Opiran', 'Pimozidum', 'McN-JR-6238', 'pimozida', 'Pimozidum [INN-Latin]', 'Primozida', 'R-6238', 'R 6238', 'Primozida [INN-Spanish]', 'R6238', 'CCRIS 9172', 'NSC 170984', 'UNII-1HIZ4DL86F', '2H-Benzimidazol-2-one, 1-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-', 'EINECS 218-171-7', '1HIZ4DL86F', 'NSC-170984', 'McN-JR 6238', 'BRN 0729089', 'CHEBI:8212', '1-(1-(4,4-Bis(p-fluorophenyl)butyl)-4-piperidyl)-2-benzimidazolinone', '1-(4,4-Bis(p-fluorophenyl)butyl)-4-(2-oxo-1-benzimidazolinyl)piperidine', '1-[1-[4,4-bis(4-Fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one', 'NSC170984', '1-[1-[4,4-Bis(p-fluorophenyl)butyl]-4-piperidyl]-2-benzimidazolinone', 'CHEMBL1423', '3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one', '2H-Benzimidazol-2-one, 1-(1-(4,4-bis(4-fluorophenyl)butyl)-4-piperidinyl)-1,3-dihydro-', 'MLS000028410', 'MLS002702058', 'DTXSID8023474', 'R-623', '5-24-02-00367 (Beilstein Handbook Reference)', 'MFCD00055081', '1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Pimozide [USAN:USP:INN:BAN:JAN]', 'NCGC00015802-08', 'NCGC00015802-18', 'SMR000058385', 'Pimozidum (INN-Latin)', 'CAS-2062-78-4', 'Primozida (INN-Spanish)', 'R 623', 'PIMOZIDE (MART.)', 'PIMOZIDE [MART.]', 'PIMOZIDE (USP-RS)', 'PIMOZIDE [USP-RS]', '1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one', 'DTXCID803474', 'PIMOZIDE (EP MONOGRAPH)', 'PIMOZIDE [EP MONOGRAPH]', 'PIMOZIDE (USP MONOGRAPH)', 'PIMOZIDE [USP MONOGRAPH]', 'Primozide', 'Pimozida [INN-Spanish]', 'Pimozide (USAN:USP:INN:BAN:JAN)', '1-[4,4-Bis(p-fluorophenyl)butyl]-4-(2-oxo-1-benzimidazolinyl)piperidine', '2H-BENZIMIDAZOL-2-ONE, 1-(1-(4,4-BIS(4-FLUOROPHENYL)BUTYL)-4-PIPERIDINYL)-1,3-DIHYDRO', 'Orap (TN)', 'SR-01000075392', '1-[1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidyl]-2-benzimidazolinone', '1-(1-(4,4-bis(4-fluorophenyl)butyl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one', '1-(1-(4,4-BIS(4-FLUOROPHENYL)BUTYL)-4-PIPERIDYL)-2-BENZIMIDAZOLINONE', '1-(1-(4,4-Bis(4-fluorophenyl)butyl)piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one', 'Prestwick_395', 'Spectrum_000445', 'Tocris-0937', 'PIMOZIDE [USAN]', 'PIMOZIDE [INN]', 'PIMOZIDE [JAN]', 'PIMOZIDE [MI]', 'PIMOZIDE [VANDF]', 'Opera_ID_1580', 'Prestwick0_000308', 'Prestwick1_000308', 'Prestwick2_000308', 'Prestwick3_000308', 'Spectrum2_001026', 'Spectrum3_001451', 'Spectrum4_000420', 'Spectrum5_001308', 'Lopac-P-1793', 'GTPL90', 'PIMOZIDE [WHO-DD]', 'NCIMech_000356', 'P 1793', 'Lopac0_000946', 'SCHEMBL41584', 'BSPBio_000276', 'BSPBio_001439', 'BSPBio_002941', 'KBioGR_000720', 'KBioSS_000925', 'MLS001077311', 'BIDD:GT0435', 'DivK1c_000386', 'Methyl-(2-m-tolylethyl)amine', 'SPECTRUM1501134', 'Pimozide (JP17/USP/INN)', 'SPBio_001211', 'SPBio_002495', 'PIMOZIDE [ORANGE BOOK]', 'BPBio1_000304', 'SCHEMBL7519553', 'BCBcMAP01_000043', 'HMS501D08', 'KBio1_000386', 'KBio2_000925', 'KBio2_003493', 'KBio2_006061', 'KBio3_002441', 'N05AG02', 'NINDS_000386', 'HMS1568N18', 'HMS1791H21', 'HMS1921H19', 'HMS1989H21', 'HMS2089C11', 'HMS2092F09', 'HMS2095N18', 'HMS2231P23', 'HMS3262N14', 'HMS3267E19', 'HMS3370N13', 'HMS3402H21', 'HMS3411J16', 'HMS3675J16', 'HMS3712N18', 'Pharmakon1600-01501134', 'Tox21_110224', 'Tox21_301586', 'Tox21_500946', 'BDBM50334150', 'CCG-35918', 'CCG-36461', 'CCG-39728', 'NSC757854', 's4358', '2-Benzimidazolinone, 1-[1-[4,4-bis(p-fluorophenyl)butyl]-4-piperidyl]-', '3-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidyl]-1H-benzimidazol-2-one', 'AKOS024458706', 'Tox21_110224_1', 'DB01100', 'LP00946', 'NSC-757854', 'SDCCGSBI-0050920.P004', 'IDI1_000386', 'SMP1_000241', 'NCGC00015802-01', 'NCGC00015802-02', 'NCGC00015802-03', 'NCGC00015802-04', 'NCGC00015802-05', 'NCGC00015802-06', 'NCGC00015802-07', 'NCGC00015802-09', 'NCGC00015802-10', 'NCGC00015802-11', 'NCGC00015802-12', 'NCGC00015802-13', 'NCGC00015802-14', 'NCGC00015802-15', 'NCGC00015802-16', 'NCGC00015802-26', 'NCGC00015802-29', 'NCGC00016601-01', 'NCGC00022282-03', 'NCGC00024888-01', 'NCGC00024888-02', 'NCGC00024888-03', 'NCGC00024888-04', 'NCGC00024888-05', 'NCGC00024888-06', 'NCGC00024888-07', 'NCGC00255294-01', 'NCGC00261631-01', 'AS-13916', 'HY-12987', 'SBI-0050920.P003', 'AB00052215', 'CS-0012921', 'EU-0100946', 'NS00003971', 'SW196639-3', 'C07566', 'D00560', 'EN300-127038', 'F70142', 'AB00052215-06', 'AB00052215_07', 'AB00052215_08', 'L000494', 'Q144085', 'WLN: T56 BMVNJ D- DT6NTJ A3YR DF&R DF', 'J-013477', 'SR-01000075392-1', 'SR-01000075392-3', 'SR-01000075392-4', 'SR-01000075392-6', 'BRD-K01292756-001-06-0', 'BRD-K01292756-001-13-6', 'Pimozide, European Pharmacopoeia (EP) Reference Standard', '2-Benzimidazolinone,4-bis(p-fluorophenyl)butyl]-4-piperidyl]-', 'N-benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)benzenamine', 'Pimozide, United States Pharmacopeia (USP) Reference Standard', '1-[1-[4,4-Bis(p-flurophenyl)butyl]-4-piperidyl]-2-benzimidazolinone', '1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', '1-{1-[4,4-bis-(4-fluoro-phenyl)-butyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one', '2H-Benzimidazol-2-one,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-', '1-{1-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one(Pimozide)', 'Pimozide (1-[1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidaol-2-one)', 'PIMOZIDE1-{1-[4,4-BIS-(4-FLUORO-PHENYL)-BUTYL]-PIPERIDIN-4-YL}-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE', 'FT-0673903', 'pimozide', 'Pimozide', '2062-78-4']	461.227869	6.2190500000000055	positive	mcebio	pluskal_mce_1D2_I9_id
OLBCVFGFOZPWHH-UHFFFAOYSA-N	OLBCVFGFOZPWHH	CC(C)c1c(O)c(C(C)C)ccc1	CC(C)c1c(O)c(C(C)C)ccc1	propofol	['propofol', '2,6-DIISOPROPYLPHENOL', '2078-54-8', 'Diprivan', 'Disoprofol', 'Disoprivan', 'Fresofol', 'Diisopropylphenol', 'Ampofol', '2,6-Bis(1-methylethyl)phenol', 'Rapinovet', 'Propofolum', 'Phenol, 2,6-bis(1-methylethyl)-', 'Recofol', 'Ivofol', 'Pofol', 'Propofol-Lipuro', 'Diprifusor', 'Diprofol', 'Propovan', '2,6-di(propan-2-yl)phenol', 'ICI 35868', 'Phenol, 2,6-diisopropyl-', '2,6-Diisopropyl phenol', 'Diprivan 10', 'Propofolum [Latin]', 'Dipravan', 'Propoven', 'Aquafo', 'Diprivan Injectable emulsion', '2,6 Diisopropylphenol', 'NSC 5105', 'ICI-35868', '2,6-bis(propan-2-yl)phenol', 'CCRIS 9000', 'Lipuro', 'HSDB 7123', 'UNII-YI7VU623SF', 'EINECS 218-206-6', 'YI7VU623SF', 'ICI 35,868', 'BRN 1866484', 'DTXSID6023523', 'CHEBI:44915', 'AI3-26295', 'NSC5105', 'Phenol, 2,6-bis(1-methylethyl)', '2,6-Di-iso-propylphenol-d18', '2,6-diisopropyl-phenol', 'ICI35,868', 'MFCD00008885', '2,6-bis(Isopropyl)phenol', '2,6-dipropan-2-ylphenol', 'CHEMBL526', 'ICI 35-868', 'DTXCID103523', 'KETAFOL COMPONENT PROPOFOL', 'Propofol [USAN:USP:INN:BAN]', '4-06-00-03435 (Beilstein Handbook Reference)', 'NSC-5105', 'Propofolum (Latin)', 'NCGC00015389-08', 'Aquafol', 'CAS-2078-54-8', 'PROPOFOL (MART.)', 'PROPOFOL [MART.]', 'PROPOFOL (USP-RS)', 'PROPOFOL [USP-RS]', 'PROPOFOL (EP IMPURITY)', 'PROPOFOL [EP IMPURITY]', 'PROPOFOL (EP MONOGRAPH)', 'PROPOFOL (USP IMPURITY)', 'PROPOFOL [EP MONOGRAPH]', 'PROPOFOL [USP IMPURITY]', 'PROPOFOL (USP MONOGRAPH)', 'PROPOFOL [USP MONOGRAPH]', 'Propofol (USAN:USP:INN:BAN)', 'Propofol IDD-D', 'Diprivan (TN)', 'SMR000059151', 'Propofol(2,6-Diisopropylphenol)', '2, 6-Diisopropylphenol', 'SR-01000075468', 'DDS-04F', 'ghl.PD_Mitscher_leg0.558', 'Rapanofal', 'PropoClear', 'PropoFlo', 'Propofol Lipuro', 'Propofol 1%', 'PropoFlo 28', 'Propofol (Diprivan)', 'ZD-0859', 'Phenol,6-diisopropyl-', 'PROPOFOL [HSDB]', 'PROPOFOL [USAN]', 'PROPOFOL [INN]', 'PROPOFOL [JAN]', 'PropoFlo, PropoFlo 28', 'PROPOFOL [MI]', 'PROPOFOL [VANDF]', 'Prestwick0_000931', 'Prestwick1_000931', 'Prestwick2_000931', 'Prestwick3_000931', '2,6-di isopropyl phenol', 'Phenol,2,6-diisopropyl-', 'Biomol-NT_000248', 'Lopac-D126608', 'PROPOFOL [WHO-DD]', 'Propofol (JAN/USP/INN)', 'Propofol Injectable Emulsion', 'Lopac0_000437', 'SCHEMBL36245', 'BSPBio_000862', 'MLS001066348', 'MLS001335999', 'MLS002454360', 'BIDD:GT0436', 'PROPOFOL [GREEN BOOK]', 'SPECTRUM1505022', 'Propofol, 1mg/ml in Methanol', 'SPBio_003031', '2,6-Diisopropylphenol, 97%', 'PROPOFOL [ORANGE BOOK]', 'BPBio1_000950', 'BPBio1_000969', 'GTPL5464', 'Phenol,6-bis(1-methylethyl)-', 'Propofol, 10mg/ml in Methanol', 'Propofol, 50mg/ml in Methanol', 'N01AX10', 'Propofol 1.0 mg/ml in Methanol', 'Propofol, 100mg/ml in Methanol', '2,6-Diisopropylphenol, >=97%', '3f33', '3p50', 'HMS1570L04', 'HMS2089O21', 'HMS2094E17', 'HMS2097L04', 'HMS2231E16', 'HMS3259E03', 'HMS3261G16', 'HMS3369I16', 'HMS3714L04', 'Pharmakon1600-01505022', 'Phenol,2,6-bis(1-methylethyl)-', 'BCP02920', 'HY-B0649', 'Tox21_110134', 'Tox21_201371', 'Tox21_303225', 'Tox21_500437', 'AC8633', 'BDBM50058046', 'NSC758909', 'Phenol, 2, 6-bis(1-methylethyl)-', 'AKOS009159417', 'Tox21_110134_1', 'AC-2038', 'AM90311', 'CCG-204529', 'CS-W020057', 'DB00818', 'LP00437', 'NC00449', 'NSC-758909', 'SDCCGMLS-0318084.P029', 'SDCCGSBI-0050422.P002', '2,6-DIISOPROPYLPHENOL; PROPOFOL', 'MLS-0318084', 'NCGC00015389-01', 'NCGC00015389-02', 'NCGC00015389-03', 'NCGC00015389-04', 'NCGC00015389-05', 'NCGC00015389-06', 'NCGC00015389-07', 'NCGC00015389-09', 'NCGC00015389-10', 'NCGC00015389-11', 'NCGC00015389-14', 'NCGC00015389-17', 'NCGC00091538-01', 'NCGC00091538-02', 'NCGC00091538-03', 'NCGC00091538-04', 'NCGC00091538-05', 'NCGC00091538-06', 'NCGC00257228-01', 'NCGC00260670-01', 'NCGC00261122-01', 'AS-13299', 'SY013479', '2,6-Diisopropylphenol, analytical standard', 'BCP0726000298', 'MLS-0318084.P017', 'AB00513968', 'D0617', 'EU-0100437', 'NS00007907', 'EN300-52468', 'C07523', 'D00549', 'AB00513968-07', 'AB00513968_08', 'A814898', 'D126608', 'Q422740', 'Q-201631', 'SR-01000075468-1', 'SR-01000075468-4', 'SR-01000075468-6', 'BRD-K82255054-001-03-5', 'BRD-K82255054-001-08-4', 'Propofol, British Pharmacopoeia (BP) Reference Standard', 'Propofol, European Pharmacopoeia (EP) Reference Standard', 'Z752915492', 'Propofol, United States Pharmacopeia (USP) Reference Standard', 'Propofol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H', 'Propofol for peak identification, European Pharmacopoeia (EP) Reference Standard', '113981-41-2', 'ALBB-036351', 'propofol', 'Propofol', '2078-54-8']	178.135765	3.0671700000000017	missing	mcebio	pluskal_mce_1D2_I9_id
BWPIARFWQZKAIA-UHFFFAOYSA-N	BWPIARFWQZKAIA	CNCCCC1c2ccccc2C=Cc2ccccc21	CNCCCC1c2ccccc2C=Cc2ccccc21	protriptyline	"['protriptyline', 'Protryptyline', 'Amimetilina', '438-60-8', 'Vivactil', 'Triptil', 'Protriptilina', 'Protriptylinum', '7-(3-Methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene', 'Protriptylinum [INN-Latin]', 'Protriptilina [INN-Spanish]', 'HSDB 3391', 'PROTRYPTYLINE HYDROCHLORIDE', 'N-Methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine', 'N-Methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine', '5-(3-Methylaminopropyl)-5H-Dibenzo[a,d]cycloheptene', 'EINECS 207-119-9', 'Vivactyl', 'N-3-(5H-Dibenzo(a,d)cyclohepten-5-yl)propyl-N-methylamine', 'UNII-4NDU154T12', '3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine', 'BRN 2217411', 'CHEBI:8597', 'Protriptyline (INN)', 'N-Methyl-5H-dibenzo(a,d)cycloheptene-5-propylamine', '5-(3-Methylaminopropyl)-5H-dibenzo(a,d)cycloheptene', '5H-Dibenzo(a,d)cycloheptene-5-propanamine, N-methyl-', '4NDU154T12', 'CHEMBL668', '5H-Dibenzo(a,d)cycloheptene-5-propylamine, N-methyl-', 'DTXSID0023535', '3-(5H-Dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine', 'MK 240', '5H-Dibenzo[a,d]cycloheptene-5-propanamine, N-methyl-', 'MK-240', ""3-(11H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)-N-methylpropan-1-amine"", 'PROTRIPTYLINE [INN]', 'Protriptylinum (INN-Latin)', 'N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine', 'Protriptilina (INN-Spanish)', 'Protriptyline [INN:BAN]', 'NCGC00015851-02', 'N-methyl-5H-dibenzo(a,d)cycloheptene-5-propanamine', 'CAS-1225-55-4', '5H-Dibenzo[a,d]cycloheptene-5-propylamine, N-methyl-', 'Protriptylin', '3-(5H-dibenzo(a,d)(7)annulen-5-yl)-N-methylpropan-1-amine', '3-(5H-dibenzo(a,d)cyclohepten-5-yl)-N-methyl-1-propanamine', 'Vivactil (Salt/Mix)', 'Concordin (Salt/Mix)', 'Prestwick0_000930', 'Prestwick1_000930', 'Prestwick2_000930', 'Prestwick3_000930', 'Lopac-P-8813', 'PROTRIPTYLINE [MI]', 'N-METHYL-5H-DIBENZO', 'PROTRIPTYLINE [HSDB]', 'BIDD:PXR0157', 'Lopac0_000974', 'SCHEMBL34267', 'BSPBio_000840', 'PROTRIPTYLINE [VANDF]', 'SPBio_003019', 'PROTRIPTYLINE [WHO-DD]', 'BPBio1_000924', 'DTXCID203535', 'GTPL7285', 'HY-B0949A', 'N06AA11', '5H-Dibenzo[a, d]cycloheptene-5-propanamine, N-methyl-, hydrochloride', 'BDBM50176062', 'PDSP1_001390', 'PDSP2_001374', 'AKOS015962184', 'CCG-205054', 'DB00344', 'SDCCGSBI-0050947.P003', 'NCGC00015851-01', 'NCGC00015851-03', 'NCGC00015851-04', 'NCGC00015851-05', 'NCGC00015851-06', 'NCGC00015851-07', 'NCGC00015851-15', 'NCGC00024439-03', 'AC-15971', 'SBI-0050947.P002', 'AB00489964', 'CS-0013761', 'NS00009004', 'C07408', 'D08447', 'AB00489964_10', 'EN300-18552820', 'L000913', 'Q408432', 'BRD-K42098891-003-03-1', '3-(5H-Dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine #', '3-(11H-dibenzo[[?],[?]][7]annulen-11-yl)-N-methyl-propan-1-amine', 'methyl(3-{tricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine', 'methyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl}propyl)amine', 'NSC169912', '5H-Dibenzo(a,d)cycloheptene-5-propanamine, N-methyl-, hydrochloride', '1225-55-4', 'Protriptyline (hydrochloride)', 'Protriptyline hydrochloride', 'Protriptyline HCl', 'Concordin', 'Maximed', 'Triptyl', 'Triptil hydrochloride', 'Normethyl EX4442', 'NSC-169912', 'MLS000069697', 'DTXSID8046951', '5H-Dibenzo[a,d]cycloheptene-5-propanamine, N-methyl-, hydrochloride (1:1)', 'N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride', 'SMR000058503', '44665V00O8', 'DTXCID6026951', '1435934-21-6', 'N-Methyl-5H-dibenzo(a,d)cycloheptene-5-propylamine hydrochloride', 'CHEBI:8598', 'Triptil (VAN)', 'SR-01000000208', 'N-Methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine hydrochloride', ""3-(11H-dibenzo[2,1-b:1',2'-e][7]annulen-11-yl)-N-methylpropan-1-amine;hydrochloride"", 'MK-240 (VAN)', 'UNII-44665V00O8', 'Protriptyline hydrochloride [USAN]', 'Vivactil (TN)', 'EINECS 214-956-3', 'NSC 169912', 'Protriptyline hydrochloride [USAN:USP]', 'Opera_ID_812', 'MLS001074210', 'MLS002222305', 'SCHEMBL119341', 'CHEMBL1200332', 'Protriptyline hydrochloride (USP)', 'REGID_for_CID_6603149', 'HMS1570J22', 'Pharmakon1600-01505984', '5-(3-Methylaminopropyl)-5H-dibenzo(a,d)cycloheptene hydrochloride', 'HY-B0949', 'Tox21_110244', 'Tox21_500974', 'NSC759297', 's9510', 'AKOS024374984', 'Tox21_110244_1', 'CCG-213590', 'LP00974', 'NSC-759297', 'PROTRIPTYLINE HYDROCHLORIDE [MI]', 'WLN: L C676 BHJ B3M1 &GH', '5H-Dibenzo[a, N-methyl-, hydrochloride', 'NCGC00015851-10', 'NCGC00094274-01', 'NCGC00094274-02', 'NCGC00261659-01', 'LS-14717', 'PROTRIPTYLINE HYDROCHLORIDE [MART.]', 'PROTRIPTYLINE HYDROCHLORIDE [VANDF]', 'PROTRIPTYLINE HYDROCHLORIDE [USP-RS]', 'PROTRIPTYLINE HYDROCHLORIDE [WHO-DD]', 'EU-0100974', 'D00484', 'F85199', 'P 8813', 'PROTRIPTYLINE HYDROCHLORIDE [ORANGE BOOK]', 'PROTRIPTYLINE HYDROCHLORIDE [USP MONOGRAPH]', 'J-004824', 'Protriptyline hydrochloride, >=99% (TLC), powder', 'SR-01000000208-2', 'SR-01000000208-7', '4,4-BIS(2-SULFONATOSTYRYL)BIPHENYLDISODIUMSALT', 'Q27108105', '5-[3-(Methylamino)propyl]-5H-dibenzo[a,d]cycloheptene hydrochloride', '5H-Dibenzo(a,d)cycloheptene-5-propylamine, N-methyl-, hydrochloride', 'N-Methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine hydrochloride', 'Protriptyline Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Protriptyline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'N-methyl-3-(2-tricyclo[9.4.0.0^{3,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride', 'protriptyline', 'Protriptyline (hydrochloride)', '1225-55-4']"	263.1674	4.083060000000003	positive	mcebio	pluskal_mce_1D2_I9_id
ZLGNYFOIDAVMHY-MPKOGUQCSA-N	ZLGNYFOIDAVMHY	O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)C5NC6(CCCCC6)C6(C(=O)Nc7c6ccc(Cl)c7)C5c5c(F)c(Cl)ccc5)cc4)cccc3C2=O)C(=O)N1	O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7c6ccc(Cl)c7)[C@H]5c5c(F)c(Cl)ccc5)cc4)cccc3C2=O)C(=O)N1	MD-224	"['MD-224', '2136247-12-4', 'CID 131986956', 'CHEMBL5187116', 'SCHEMBL19436923', 'GTPL12914', 'MD224', 'EX-A3426', 'AKOS040733700', 'MS-31660', 'HY-114312', 'CS-0082057', 'G16972', 'EN300-24791869', ""(3'R,4'S,5'R)-6''-Chloro-4'-(3-chloro-2-fluorophenyl)-N-(4-((5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pent-4-yn-1-yl)carbamoyl)phenyl)-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamide"", ""(3'R,4'S,5'R)-6''-chloro-4'-(3-chloro-2-fluorophenyl)-N-[4-({5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]pent-4-yn-1-yl}carbamoyl)phenyl]-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide"", ""(3'R,4'S,5'R)-6''-chloro-4'-(3-chloro-2-fluorophenyl)-N-[4-({5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-yn-1-yl}carbamoyl)phenyl]-2''-oxo-1''H-dispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide"", 'MD-224', 'MD-224', '2136247-12-4']"	888.260517	5.652820000000005	both	mcebio	pluskal_mce_1D2_I9_id
DJSISFGPUUYILV-ZFORQUDYSA-N	DJSISFGPUUYILV	O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Scutellarin	"['Scutellarin', '27740-01-8', 'Breviscapin', 'Scutellarin B', 'Scutellarein-7-glucuronide', 'Breviscapine', 'Scutellarein-7beta-D-glucuronide', 'Scutellarein 7-beta-D-glucuronide', 'Scutellarein-7beta-D-glucuronoside', 'Scutellarein-7-O-beta-D-glucuronide', '116122-36-2', 'beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl', 'Scutellarein 7-O-beta-D-glucuronide', '(2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', '(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '16IGP0ML9A', 'CHEMBL487805', 'CHEBI:61278', 'Scutellarein 7-glucuronide', '5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid', '7-(beta-d-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one', 'SCUTELLAREIN 7-O-GLUCURONIDE', 'UNII-16IGP0ML9A', 'dengzhanhua', 'new-breviscapine', 'Scutellarin,(S)', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', 'MEGxp0_000554', 'SCHEMBL4211849', 'Scutellarin, analytical standard', 'GTPL13075', 'DJSISFGPUUYILV-ZFORQUDYSA-N', 'DTXSID101336184', 'S-7-G', 'BCP11536', ""Flavone, 4',5,6,7-tetrahydroxy-, 7-beta-D-glucopyranuronoside"", 'HY-N0751', 'BDBM50242284', 's3810', 'SCUTELLAREIN GLUCURONIDE [MI]', 'AKOS016009652', 'AC-6073', 'CCG-269364', 'CCG-269365', 'CS-4273', 'NCGC00480778-01', 'SCUTELLAREIN GLUCURONIDE [WHO-DD]', 'BS-16838', 'SCUTELLAREIN 7-.BETA.-D-GLUCURONIDE', 'SCUTELLAREIN 7-O-.BETA.-GLUCURONIDE', 'NS00015058', 'SCUTELLAREIN 7-.BETA.-D-GLUCURONOSIDE', 'SCUTELLAREIN 7-O-.BETA.-D-GLUCURONIDE', 'A819175', 'Q410712', 'Breviscapin;Scutellarein-7-glucuronide;Scutellarin B', 'Q-100351', ""FLAVONE, 4',5,6,7-TETRAHYDROXY-, 7-.BETA.-D-GLUCOPYRANURONOSIDE"", '(2S,3S,4S,5R,6S)-6-[5,6-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-CHROMEN-7-YL]OXY-3,4,5-TRIHYDROXY-OXANE-2-CARBOXYLIC ACID', '(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', '.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,6-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL', '4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-', 'GLUCOPYRANOSIDURONIC ACID, 5,6-DIHYDROXY-2-(P-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL, .BETA.-D-', 'Glucopyranosiduronic acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, beta-D-', '676536-34-8', 'Scutellarine', 'MFCD01861503', '(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7- yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid', 'Scutellarin', 'Scutellarin', '27740-01-8']"	462.079826	-1.91039	negative	mcebio	pluskal_mce_1D2_I9_id
MZPVEMOYADUARK-UHFFFAOYSA-N	MZPVEMOYADUARK	C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)cc2)CC1	C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)cc2)CC1	Orelabrutinib	['Orelabrutinib', '1655504-04-3', 'ICP-022', 'ICP022', 'Orelabrutinib [INN]', 'Orelabrutinib [USAN]', '6-[1-(1-Oxo-2-propen-1-yl)-4-piperidinyl]-2-(4-phenoxyphenyl)-3-pyridinecarboxamide', 'WJA5UO9E10', '6-(1-acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)nicotinamide', '2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide', '3-Pyridinecarboxamide, 6-(1-(1-oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-', '6-(1-(1-Oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-3-pyridinecarboxamide', 'INNOBRUKA', 'UNII-WJA5UO9E10', 'Orelabrutinib [USAN:INN]', 'ORELABRUTINIB [WHO-DD]', 'CHEMBL4650321', 'SCHEMBL16597834', 'US9951056, Example 3', 'GTPL10629', 'MZPVEMOYADUARK-UHFFFAOYSA-N', 'BDBM389631', 'EX-A3442', 'NSC826039', 's9600', 'WHO 11190', 'AKOS040733921', 'NSC-826039', 'example 3 [WO2015048662A2]', 'AC-36680', 'MS-27554', 'DB-091042', 'HY-129390', 'CS-0105163', 'F88710', '2-(4-phenoxyphenyl)-6-[1-(prop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide', 'ICP-022ICP-022', 'Orelabrutinib', 'Orelabrutinib', '1655504-04-3']	427.189592	3.117540000000001	positive	mcebio	pluskal_mce_1D2_I9_id
DIKSYHCCYVYKRO-UHFFFAOYSA-N	DIKSYHCCYVYKRO	CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1	CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1	Paquinimod	['Paquinimod', '248282-01-1', 'N,5-diethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide', 'Paquinimod [INN]', 'ABR-215757', 'ABR 25757', 'HB76GLG27V', 'UNII-HB76GLG27V', 'Paquinimod?', 'ABR-25757', 'Paquinimod; ABR 25757', 'CHEMBL67776', 'SCHEMBL1573633', 'DTXSID90179537', 'DIKSYHCCYVYKRO-UHFFFAOYSA-N', 'ABR25757', 'BCP29381', 'EX-A2923', 'N,5-diethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide', 'AKOS037649156', 'ABR?215757', 'DB13118', 'SB17375', 'BP164809', 'BS-16767', 'HY-100442', 'CS-0019027', 'NS00073307', 'C74280', 'Q27279838', 'ABR?215757; ABR 215757; ABR21575', 'N-Ethyl-N-phenyl-5-ethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxamide', 'N-Ethyl-N-phenyl- 5-ethyl- 1,2-dihydro- 4-hydroxy- 1-methyl- 2-oxo- 3-quinolinecarboxamide', 'Paquinimod', 'Paquinimod', '248282-01-1']	350.163043	2.992230000000001	both	mcebio	pluskal_mce_1D2_I10_id
PFTAWBLQPZVEMU-UKRRQHHQSA-N	PFTAWBLQPZVEMU	Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1	Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1	(-)-Epicatechin	"['(-)-Epicatechin', 'Epicatechin', '490-46-0', 'L-Epicatechin', '(-)-Epicatechol', 'Epicatechol', 'l-Acacatechin', 'epi-Catechin', 'epi-Catechol', '(2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol', 'l-Epicatechol', '(-)epicatechin', '(2R,3R)-(-)-Epicatechin', '(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol', '(-)-epi catechin', 'CCRIS 7097', 'CHEBI:90', 'EINECS 207-710-1', 'UNII-34PHS7TU43', 'NSC 81161', 'Epicatechol, (-)-', '34PHS7TU43', '2,3-cis-epicatechin', 'DTXSID4045133', ""(-)-(2R:3R)-5,7,3',4'-Tetrahydroxyflavan-3-ol"", 'C15H14O6', 'NSC-81161', '(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R)-', 'DTXCID2025133', '2-(3,4-Dihydroxyphenyl)-2,3,4-trihydro-3,5,7-trihydroxychromene', '2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-', '(-)-cis-Epicatechin', '2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R,3R)-', '(2R,3R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'Epicatechin-(-)', '(-)-EPICATECHIN (USP-RS)', '(-)-EPICATECHIN [USP-RS]', 'CAS-490-46-0', 'SMR000156230', 'Acacatechin', 'Colatein', 'alpha-catechin', 'Kakaol', 'NSC81161', 'Teacatechin I', '.alpha. Catechin', 'NCGC00015215-02', '28E', 'L(-)-Epicatechin', 'Prestwick_203', ""(-)-cis-3,3',4',5,7-Pentahydroxyflavane"", 'L-Epicatechin ,(S)', 'Spectrum_000159', 'SpecPlus_000267', 'Spectrum2_000675', 'Spectrum3_000243', 'Spectrum4_000949', 'Spectrum5_000929', 'Lopac-C-1251', 'Oprea1_209947', 'SCHEMBL19412', 'BSPBio_001626', 'KBioGR_001538', 'KBioSS_000639', 'SPECTRUM210206', 'cid_72276', 'MLS001304012', 'MLS001304152', 'DivK1c_006363', 'SPBio_000769', 'CHEMBL583912', 'L-EPICATECHIN [WHO-DD]', 'ACon1_001106', 'BCBcMAP01_000224', 'BDBM23417', 'GTPL12497', 'KBio1_001307', 'KBio2_000639', 'KBio2_003207', 'KBio2_005775', 'KBio3_001126', 'HMS1923M05', 'KUC104404N', 'HY-N0001', 'Tox21_110101', ""3,3',4',5,7-Pentahydroxyflavane"", 'CCG-38571', 'LMPK12020003', 's4723', '(-)-Epicatechin, analytical standard', 'AKOS015895981', 'Tox21_110101_1', '(-)-Epicatechin, >=90% (HPLC)', 'CS-3760', 'DB12039', 'DS-3358', 'KSC-10-144', 'SDCCGMLS-0066927.P001', 'SMP1_000115', 'NCGC00015215-01', 'NCGC00016415-01', 'NCGC00016415-02', 'NCGC00016415-03', 'NCGC00016415-04', 'NCGC00017331-08', 'AC-14586', 'BP-30203', 'CAS-154-23-4', 'CAS-7295-85-4', '1ST000539', 'E1226', 'NS00093637', '(-)-Epicatechin 1000 microg/mL in Acetone', 'C09727', 'O10053', '(-)-Epicatechin 1000 microg/mL in Acetonitrile', 'A871843', '(-)-Epicatechin, >=98% (HPLC), from green tea', 'Q-200001', 'CF3BA0C2-DE1B-44AB-A4D3-800F017221BA', 'Epicatechin, primary pharmaceutical reference standard', 'Q23050136', '(-)-EPICATECHIN (CONSTITUENT OF MARITIME PINE)', '(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-chromanetriol', '(-)-EPICATECHIN (CONSTITUENT OF MARITIME PINE) [DSC]', '(-)-EPICATECHIN (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', '(-)-EPICATECHIN(EG) (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)', '(2R-cis)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '2-(3,4-dihydroxyphenyl)-2,3,4-trihydro-3,5,7-trihydroxychromene;L-Epicatechin', 'MFCD00075648', 'A12043', ""(-)-cis-3,3',4',5,7-Pentahydroxyflavane, (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol"", '(-)-Epicatechol; Epicatechin; epi-Catechin', '(-)-Epicatechin', '(-)-Epicatechin', '490-46-0']"	290.079038	-0.8753700000000004	both	mcebio	pluskal_mce_1D2_I10_id
SXFQBUKKIKMRPM-UHFFFAOYSA-N	SXFQBUKKIKMRPM	Nc1nnc(CCCCc2nnc(NC(=O)Cc3cc(OC(F)(F)F)ccc3)cc2)s1	Nc1nnc(CCCCc2nnc(NC(=O)Cc3cc(OC(F)(F)F)ccc3)cc2)s1	1439399-45-7	['1439399-45-7', 'Glutaminase-IN-3', 'N-(6-(4-(5-amino-1,3,4-thiadiazol-2-yl)butyl)pyridazin-3-yl)-2-(3-(trifluoromethoxy)phenyl)acetamide', 'N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide', 'N-[6-[4-(5-Amino-1,3,4-thiadiazol-2-yl)butyl]-3-pyridazinyl]-3-(trifluoromethoxy)benzeneacetamide', 'Glutaminase-IN-3?', 'CHEMBL3679990', 'SCHEMBL14977436', 'BDBM109073', 'MFCD28411496', 'AKOS030628226', 'AKOS037647777', 'AS-74742', 'HY-79583', 'CS-0012099', 'W13099', 'US8604016, 657', 'N-{6-[4-(5-imino-4,5-dihydro-1,3,4-thiadiazol-2-yl)butyl]-2,3-dihydropyridazin-3-ylidene}-2-[3-(trifluoromethoxy)phenyl]acetamide', 'N-[6-[4-(5-Amino-1,3,4-thiadiazol-2-yl)butyl]-3-pyridazinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide', '1439399-45-7', 'Glutaminase-IN-3', '1439399-45-7']	452.12423	2.16774	both	mcebio	pluskal_mce_1D2_I10_id
FKMJXALNHKIDOD-LBPRGKRZSA-N	FKMJXALNHKIDOD	COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1	COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1	Tame	['Tame', '901-47-3', 'tosyl-arginine methyl ester', 'Methyl P-toluenesulfonyl-L-argininate', 'Ts-Arg-OMe', 'Tame (pharmaceutical)', 'TOSYLARGININE METHYL ESTER', 'methyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate', 'p-toluenesulfonyl-L-arginine methyl ester', 'tosyl-L-arginine methyl ester', 'CHEMBL44752', '1H7BKF44U1', '(S)-methyl 5-guanidino-2-(4-methylphenylsulfonamido)pentanoate', 'CHEBI:62167', 'N1-tosyl-l-arginine methyl ester', 'methyl N(2)-(p-tosyl)-L-argininate', 'p-toluensulfonyl-L-arginine methyl ester', 'L-Arginine, N2-((4-methylphenyl)sulfonyl)-, methyl ester', 'N(alpha)-p-tosyl-L-arginine methyl ester', 'methyl N(2)-(p-toluenenesulfonyl)-L-argininate', 'methyl N(2)-[(p-tolyl)sulphonyl]-L-argininate', 'N(2)-(p-tolylsulfonyl)-L-arginine methyl ester', 'methyl N(2)-[(4-methylphenyl)sulfonyl]-L-argininate', 'UNII-1H7BKF44U1', 'SCHEMBL324561', 'p-tosyl-l-arginine methyl ester', 'Nalpha-tosylarginine methyl ester', 'FKMJXALNHKIDOD-LBPRGKRZSA-N', 'BCPP000052', 'N-4-Tosyl-L-arginine methyl ester', 'BDBM50070707', 's2225', 'AKOS030214485', 'CCG-264948', 'CS-0466', 'alpha-N-p-Tosyl-L-arginine methyl ester', 'NCGC00346615-01', 'HY-13255', 'MS-25243', 'SW219688-1', 'N-alpha-Toluenesulfonyl-L-arginine methyl ester', 'AB01566842_01', 'METHYL N.ALPHA.-P-TOLUENESULFONYL-L-ARGININATE', 'Q27131658', 'ARGININE, N2-(P-TOLYLSULFONYL)-, METHYL ESTER, L-', '(S)-5-Guanidino-2-(toluene-4-sulfonylamino)-pentanoic acid methyl ester', 'Tame', 'TAME', '901-47-3']	342.136176	-0.294199999999998	both	mcebio	pluskal_mce_1D2_I10_id
XWTYSIMOBUGWOL-UHFFFAOYSA-N	XWTYSIMOBUGWOL	CC(C)(C)NCC(O)c1cc(O)cc(O)c1	CC(C)(C)NCC(O)c1cc(O)cc(O)c1	terbutaline	"['terbutaline', '23031-25-6', 'Terbutalin', 'Brican', 'Brethine', 'Bricaril', 'Terbutalinum', 'Bricar', 'Bricyn', 'Bricanyl', 'Terbutalina', 'Brethaire', 'Terbutalina [DCIT]', 'Asthmasian', 'Terbutalinum [INN-Latin]', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol', 'Terbutalino [INN-Spanish]', '5-(2-(tert-Butylamino)-1-hydroxyethyl)benzene-1,3-diol', '1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-', 'N8ONU3L3PG', 'TERBUTALINE HEMISULFATE', 'Terbutaline (INN)', 'CHEBI:9449', 'KWD-2019', 'Aerodur; Brican; Bricar', '1,3-Benzenediol, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-', '5-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)-1,3-BENZENEDIOL', 'DTXSID7021310', '23031-25-6 (free base)', '(+-)-Terbutaline', 'Terbutalino', 'Benzyl alcohol, alpha-((t-butylamino)methyl)-3,5-dihydroxy-', '5-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}benzene-1,3-diol', 'TERBUTALINE [INN]', 'Terbutaline [INN:BAN]', '(RS)-5-(2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL)BENZENE-1,3-DIOL', '5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-1,3-benzenediol', 'Asthmasian (TN)', '46719-29-3', 'EINECS 245-385-8', 'UNII-N8ONU3L3PG', 'BRN 2370513', 'SR-01000000174', '(+-)-5-(2-((1,1-Dimethylethyl)amino)-1-hydroxyethyl)-1,3-benzenediol', 'Bricanyl (Salt/Mix)', 'Terbutaline,(+/-)', 'Brethaire (Salt/Mix)', 'Spectrum_001030', 'TERBUTALINE [MI]', '1164563-86-3', 'Prestwick0_000391', 'Prestwick1_000391', 'Prestwick2_000391', 'Prestwick3_000391', 'Spectrum2_001327', 'Spectrum3_000593', 'Spectrum4_000870', 'Spectrum5_001262', '1,3-Benzenediol, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-, (+-)-', 'TERBUTALINE [VANDF]', 'SCHEMBL4391', 'CHEMBL1760', 'Lopac0_001126', 'Oprea1_823972', 'BSPBio_000601', 'BSPBio_002066', 'GTPL560', 'KBioGR_001539', 'KBioSS_001510', 'TERBUTALINE [WHO-DD]', 'DivK1c_000078', 'SPBio_001453', 'SPBio_002522', 'BPBio1_000663', 'DTXCID001310', 'Terbutaline sulfate (Salt/Mix)', 'BDBM25770', 'HY-B0802A', 'KBio1_000078', 'KBio2_001510', 'KBio2_004078', 'KBio2_006646', 'KBio3_001566', 'R03AC03', 'R03CC03', 'NINDS_000078', 'PDSP1_000158', 'PDSP2_000157', 'AKOS015889885', 'CCG-205201', 'DB00871', 'SDCCGSBI-0051094.P005', 'IDI1_000078', 'NCGC00016010-03', 'NCGC00016010-04', 'NCGC00016010-06', 'NCGC00016010-16', 'NCGC00089821-02', 'SBI-0051094.P004', 'Terbutaline 1000 microg/mL in Acetonitrile', 'AB00053548', 'CS-0013822', 'NS00001890', 'C07129', 'D08570', 'EN300-151467', 'AB00053548_15', 'A816514', 'L000594', 'Q424340', 'J-014950', 'SR-01000000174-2', ""1-(3',5'-dihydroxyphenyl)-2-(t-butylamino)-ethanol"", 'BRD-A50157456-065-02-4', 'BRD-A50157456-065-12-3', '5-(1-hydroxy-2-tert-butylamino-ethyl)benzene-1,3-diol', 'BAMBUTEROL HYDROCHLORIDE IMPURITY A [EPIMPURITY]', '5-[2-(tert-Butylamino)-1-hydroxyethyl]-1,3-benzenediol #', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1, 3-diol', '5-[2-(tert-butylamino)-1-oxidanyl-ethyl]benzene-1,3-diol', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol, 5', 'Benzyl alcohol, .alpha.-((t-butylamino)methyl)-3,5-dihydroxy-', '5-[(1RS)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol', 'FT-0674864', '23031-32-5', 'Terbutaline (sulfate)', 'MLS000069693', 'SMR000058516', 'Opera_ID_498', 'SCHEMBL41870', 'MLS001148384', 'SPECTRUM1500558', 'CHEMBL1160544', 'REGID_for_CID_657301', 'HMS500D20', 'HMS1921C15', 'HMS2092K19', 'HMS2231H10', 'HMS3259J05', 'HMS3372I16', 'Pharmakon1600-01500558', 'CCG-39265', 'NSC757336', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol; sulfuric acid', 'AKOS015960700', 'NC00619', 'NCGC00094789-01', 'NCGC00094789-02', 'NCGC00094789-03', 'NCGC00094789-04', 'AC-12158', 'AC-33172', 'VU0244552-7', 'EN300-18566381', 'SR-01000000174-4', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol,sulfuric acid', 'terbutaline', 'Terbutaline (sulfate)', '23031-32-5']"	225.136493	0.5397699999999999	positive	mcebio	pluskal_mce_1D2_I10_id
POGQSBRIGCQNEG-UHFFFAOYSA-N	POGQSBRIGCQNEG	NC(=O)c1cn(Cc2c(F)cccc2F)nn1	NC(=O)c1cn(Cc2c(F)cccc2F)nn1	Rufinamide	['Rufinamide', '106308-44-5', 'Banzel', 'Inovelon', '1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide', 'Cgp 33101', 'CGP-33101', 'RUF 331', 'Xilep', 'RUF-331', '1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-Triazole-4-carboxamide', '1-[(2,6-difluorophenyl)methyl]triazole-4-carboxamide', 'C10H8F2N4O', 'E-2080', 'E2080', 'UNII-WFW942PR79', 'E 2080', 'SYN111', 'WFW942PR79', 'DTXSID1046506', 'CGP33101', 'CGP 33,101', 'DTXCID9026506', '1H-1,2,3-Triazole-4-carboxamide, 1-[(2,6-difluorophenyl)methyl]-', 'MFCD00865314', 'NCGC00165883-02', '170939-95-4', '1H-1,2,3-Triazole-4-carboxamide, 1-((2,6-difluorophenyl)methyl)-', 'RUFINAMIDE (MART.)', 'RUFINAMIDE [MART.]', 'RUFINAMIDE (USP-RS)', 'RUFINAMIDE [USP-RS]', 'RUFINAMIDE (USP MONOGRAPH)', 'RUFINAMIDE [USP MONOGRAPH]', '1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4 carboxamide', 'SMR000857122', 'CAS-106308-44-5', 'rufinamidum', 'Rufinamida', 'Rufinamide [USAN:INN:BAN]', 'SYN-111', 'Banzel (TN)', 'Rufinamide (Banzel)', 'RUFINAMIDE [MI]', 'RUFINAMIDE [INN]', 'RUFINAMIDE [JAN]', 'RUFINAMIDE [USAN]', 'RUFINAMIDE [VANDF]', 'RUFINAMIDE [WHO-DD]', 'SYN11', 'Rufinamide (JAN/USP/INN)', 'MLS001332513', 'MLS001332514', 'RUFINAMIDE [EMA EPAR]', 'SCHEMBL230448', 'GTPL7470', 'CHEMBL1201754', 'RUFINAMIDE [ORANGE BOOK]', 'N03AF03', 'CHEBI:134966', 'HMS2232M19', 'HMS3262O14', 'HMS3371A06', 'HMS3651O05', 'HMS3884G07', 'BCP21828', 'HY-A0042', 'Tox21 112267', 'Tox21_112267', 'Tox21_500796', 'BDBM50515492', 'HB1039', 's1256', 'AKOS005145897', 'Rufinamide, >=98% (HPLC), powder', 'Tox21_112267_1', 'AC-1429', 'CCG-222100', 'CS-1455', 'DB06201', 'LP00796', 'SB18904', 'SDCCGSBI-0633757.P001', 'NCGC00165883-01', 'NCGC00165883-03', 'NCGC00165883-04', 'NCGC00165883-11', 'NCGC00261481-01', 'AS-13861', 'FT-0656828', 'FT-0674479', 'NS00000547', 'R0143', 'SW219770-1', 'C71253', 'D05775', 'EN300-120881', 'AB00918347-05', 'AB00918347_06', 'A801414', 'Q408565', 'SR-01000842156', 'J-001568', 'SR-01000842156-4', '1-[(2,6-difluorophenyl)methyl]-4-triazolecarboxamide', 'F0001-2404', 'Z1532717444', '1-(2,6-Difluorobenzyl)-1H-1,2,3-triazol-4-carboxamide', 'Rufinamide, United States Pharmacopeia (USP) Reference Standard', '1-[[2,6-bis(fluoranyl)phenyl]methyl]-1,2,3-triazole-4-carboxamide', 'CGP 33101; E 2080; RUF 331', 'Rufinamide', 'Rufinamide', '106308-44-5']	238.066617	0.5940800000000003	missing	mcebio	pluskal_mce_1D2_I10_id
XRWSZZJLZRKHHD-WVWIJVSJSA-N	XRWSZZJLZRKHHD	C=CC1CC1(NC(=O)C1CC(Oc2c3cc(Cl)ccc3c(OC)cn2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3cc(Cl)ccc3c(OC)cn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	Asunaprevir	['Asunaprevir', '630420-16-5', 'BMS-650032', 'sunvepra', 'BMS 650032', 'BMS650032', 'S9X0KRJ00S', '1,1-dimethylethyl ((1S)-1-{((2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yloxy)-2-({(1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-ethenylcyclopropyl}carbamoyl) pyrrolidin-1-yl)carbonyl}-2,2-dimethylpropyl)carbamate', 'tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'Cyclopropanecarboxamide, N-((1,1-dimethylethoxy)carbonyl)-3-methyl-L-valyl-(4R)-4-((7-chloro-4-methoxy-1-isoquinolinyl)oxy)-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-', 'N-(Tert-Butoxycarbonyl)-3-Methyl-L-Valyl-(4r)-4-[(7-Chloro-4-Methoxyisoquinolin-1-Yl)oxy]-N-{(1r,2s)-1-[(Cyclopropylsulfonyl)carbamoyl]-2-Ethenylcyclopropyl}-L-Prolinamide', 'tert-butyl ((S)-1-((2S,4R)-4-((7-chloro-4-methoxyisoquinolin-1-yl)oxy)-2-(((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate', 'Asunaprevir [USAN]', 'Asunaprevir [USAN:INN]', 'UNII-S9X0KRJ00S', 'Sunvepratrade', 'Sunvepra (TN)', '2R9', 'tert-butyl N-[(1S)-1-[(2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate', 'ASUNAPREVIR [MI]', 'ASUNAPREVIR [INN]', 'ASUNAPREVIR [JAN]', 'Asunaprevir (JAN/USAN)', 'ASUNAPREVIR [WHO-DD]', 'Asunaprevir; BMS-650032', 'SCHEMBL2630655', 'CHEMBL2105735', 'GTPL10882', 'EX-A386', 'CHEBI:134723', 'DTXSID201026065', '(1R,2S)-N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide', 'AMY38775', 'BCP08230', 'BDBM50287594', 'MFCD27987900', 'AKOS037515831', 'CS-0674', 'DB11586', 'compound 24 [PMID: 24564672]', 'NCGC00378691-02', 'NCGC00378691-05', 'HY-14434', 'Asunaprevir;BMS650032;BMS-650032', 'NS00073021', 'D10093', 'A857563', 'EN300-20059992', 'Q4811881', '1,1-Dimethylethyl ((1S)-1-(((2S,4R)-4-(7-chloro-4methoxyisoquinolin-1-yloxy)-2- (((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-ethenylcyclopropyl)carbamoyl) pyrrolidin-1-yl)carbonyl)-2,2-dimethylpropyl)carbamate', 'BMS650032;(1R,2S)-N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide', 'Carbamic acid, [(1S)-1-[[(2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-2-[[[(1R,2S)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester', 'Cyclopropanecarboxamide, N-((1,1-dimethylethoxy)carbonyl)-3-methyl-L-valyl-(4R)-4- ((7-chloro-4-methoxy-1-isoquinolinyl)oxy)-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2- ethenyl-, (1R,2S)-', 'TERT-BUTYL ((2S)-1-((2S,4R)-4-((7-CHLORO-4-METHOXYISOQUINOLIN-1-YL)OXY)-2-(((1R,2S)-1-((CYCLOPROPANESULFONYL)CARBAMOYL)-2-ETHENYLCYCLOPROPYL)CARBAMOYL)PYRROLIDIN-1-YL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE', 'tert-butyl N-[(2S)-1-[(2S,4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-2-{[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'Asunaprevir', 'Asunaprevir', '630420-16-5']	747.270477	2.500560000000002	positive	mcebio	pluskal_mce_1D2_I10_id
WAZQAZKAZLXFMK-UHFFFAOYSA-N	WAZQAZKAZLXFMK	COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	Deracoxib	['Deracoxib', '169590-41-4', 'Deramaxx', '4-(3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl)benzenesulfonamide', 'SC 46', 'SC 59046', 'SC 046', 'C17H14F3N3O3S', 'SC-59046', 'deracoxibum', 'UNII-VX29JB5XWV', 'VX29JB5XWV', 'Deracoxib [USAN]', 'NSC-758935', 'DTXSID4045975', 'CHEBI:73032', '4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzenesulfonamide', 'CHEMBL28636', 'DTXCID2025975', 'Deracoxib (USAN)', 'MFCD09837763', '4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide', 'NSC 758935', 'NCGC00095312-01', 'Deram', 'Benzenesulfonamide, 4-(3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl)-', 'CAS-169590-41-4', 'Deracoxib [USAN:INN]', 'Doxidyl', 'Rederox', 'Coxiba', 'OstiMaxChewable', 'Deracoxib milled', 'DeracoxibChewable', 'COXIBAChewable', 'DOXIDYLChewable', 'Deracoxib milled (B)', 'DERACOXIB [INN]', 'DERACOXIB [MI]', 'Deramaxx Chewable Tablets', 'Spectrum2_000521', 'Spectrum3_001677', 'Spectrum4_001227', 'Spectrum5_001644', 'Deracoxib Chewable Tablets', 'DERACOXIB [WHO-DD]', 'SCHEMBL24645', 'BSPBio_003493', 'KBioGR_001694', 'SPBio_000501', 'DERACOXIB [GREEN BOOK]', 'KBio3_002713', 'EX-A887', 'WAZQAZKAZLXFMK-UHFFFAOYSA-N', 'HMS2093M12', 'HMS3886O18', 'Pharmakon1600-01505222', 'AMY31402', 'BCP04295', 'Tox21_111503', 'BDBM50057583', 'CCG-39562', 'NSC758935', 's5711', 'SC-046', 'AKOS016009604', 'Tox21_111503_1', 'BCP9000598', 'DB11395', '4-[5-(3-Fluoro-4-methoxyphenyl)-3-(difluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide', 'NCGC00095312-02', 'NCGC00095312-04', '1-Propanol, 2,2-dimethyl-, 1-benzoate', 'AC-33031', 'AS-19558', 'HY-17509', 'SY102730', 'BCP0726000080', 'SBI-0206729.P001', 'FT-0665858', 'NS00040614', 'D03689', 'AB01563051_01', 'SR-05000001985', 'J-010565', 'Q5261287', 'SR-05000001985-1', 'BRD-K68558722-001-02-4', '4-[3-Difluoromethyl-5-(3-fluoro-4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide', 'Deracoxib-[d4]', 'SC 046; SC 46; SC 59046', 'Deracoxib', 'Deracoxib', '169590-41-4']	397.070797	2.07684	negative	mcebio	pluskal_mce_1D2_I10_id
NGGMYCMLYOUNGM-CSDLUJIJSA-N	NGGMYCMLYOUNGM	COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C	CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	fumagillin	['fumagillin', 'Fugillin', '23110-15-8', 'Fumidil', 'Fumagillinum', 'Fumagilina', 'Fumagilline', '(-)-Fumagillin', 'Fumagillina', 'Fumagillin DCH', 'Amebacilin', 'ZGN-201', 'NSC-9168', 'Amebacillin', 'Fugilin', 'CCRIS 9025', 'DTXSID7040736', 'UNII-7OW73204U1', 'CHEBI:48635', 'NSC 9168', 'EINECS 245-433-8', '2,4,6,8-Decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2,5)oct-6-yl ester', 'Fumagilina [INN-Spanish]', 'Fumagilline [INN-French]', 'Fumagillinum [INN-Latin]', '7OW73204U1', 'CHEMBL32838', 'DTXCID5020736', 'U 5762', 'Fumagilina (INN-Spanish)', 'Fumagilline (INN-French)', 'Fumagillinum (INN-Latin)', 'FUMAGILLIN (MART.)', 'FUMAGILLIN [MART.]', '(2E,4E,6E,8E)-10-(((3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro[2.5]octan-6-yl)oxy)-10-oxodeca-2,4,6,8-tetraenoic acid', '(2E,4E,6E,8E)-10-({(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid', 'H-3', 'Flisint', '(2E,4E,6E,8E)-10-(((3R,4S,5S,6R)-5-Methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro[2.5]octan-6-yl)oxy)-10-oxodeca-2,4,6,8-tetraeno', '2,4,6,8-DECATETRAENEDIOIC ACID, 1-((3R,4S,5S,6R)-5-METHOXY-4-((2R,3R)-2-METHYL-3-(3-METHYL-2-BUTEN-1-YL)-2-OXIRANYL)-1-OXASPIRO(2.5)OCT-6-YL) ESTER, (2E,4E,6E,8E)-', '2,4,6,8-DECATETRAENEDIOIC ACID, MONO((3R,4S,5S,6R)-5-METHOXY-4-((2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL)-1-OXASPIRO(2.5)OCT-6-YL) ESTER, (2E,4E,6E,8E)-', '2,4,6,8-DECATETRAENEDIOIC ACID, MONO(4-(1,2-EPOXY-1,5-DIMETHYL-4-HEXENYL)-5-METHOXY-1-OXASPIRO(2.5)OCT-6-YL) ESTER', '2,4,6,8-Decatetraenedioic acid, mono(4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2.5)oct-6-yl) ester (VAN)', '2,4,6,8-Decatetraenedioic acid, mono(5-methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)oct-6-yl) ester, (3R-(3alp', 'CAS-23110-15-8', 'Fumagillina [DCIT]', 'Fumagillin [INN:BAN:DCF]', 'Fumagillin?', 'NCGC00163699-01', '(2E,4E,6E,8E)-10-(((3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro(2.5)oct-6-yl)oxy)-10-oxodeca-2,4,6,8-tetraenoic acid', 'FUMAGILLIN [MI]', 'FUMAGILLIN [INN]', 'SCHEMBL8130', 'FUMAGILLIN [WHO-DD]', 'SCHEMBL15263952', 'P01AX10', 'C26H34O7', 'EX-A2890', 'HY-B0751', 'Tox21_112066', 'Tox21_302410', 'BDBM50113436', 'HB3901', 's7784', 'AKOS024456768', 'DB02640', 'LMPR0103060003', 'NCGC00163699-02', 'NCGC00163699-07', 'NCGC00255568-01', 'AC-35866', 'BS-16576', 'SR-90144', 'NS00011722', 'D81922', 'Q120199', '127913-45-5', '2,4,6,8-DECATETRAENEDIOIC ACID, MONO(5-METHOXY-4-(2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL)-1-OXASPIRO(2.5)OCT-6-YL) ESTER, (3R- (3.ALPHA.,4.ALPHA.(2R*,3R*),5.BETA.,6.BETA.(2E,4E,6E,8E)))-', '2,4,6,8-DECATETRAENEDIOIC ACID, MONO(5-METHOXY-4-(2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL)-1-OXASPIRO(2.5)OCT-6-YL) ESTER, (3R-(3alpha,4alpha(2R*,3R*),5beta,6beta(2E,4E,6E,8E)))-', '2,4,6,8-Decatetraenedioic acid, mono[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl] ester, (2E,4E,6E,8E)-', 'Antibiotic obtained from cultures of Aspergillus fumigatus, or the same substance produced by any other means', 'NSC9168', '(2E,4E,6E,8E)-Mono[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl] 2,4,6,8-decatetraenedioic acid ester', 'Amebacilin; NSC9168', 'fumagillin', 'Fumagillin', '23110-15-8']	458.230453	3.915400000000004	both	mcebio	pluskal_mce_1D2_I10_id
RPTKRVXJNWPJLU-UHFFFAOYSA-N	RPTKRVXJNWPJLU	Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1c(O)ccc(Cl)c1	Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1c(O)ccc(Cl)c1	ZT-1a	['ZT-1a', '212135-62-1', 'CHEMBL431816', 'SCHEMBL21814316', 'EX-A7644', 'BDBM50471715', 'AKOS040757306', 'MS-28035', 'HY-136532', 'CS-0130092', 'G17410', '5-chloro-N-(5-chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)-2-hydroxybenzamide', '5-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide', '5-Chloro-2-hydroxy-N-[2-methyl-4-(alpha-cyano-4-chlorobenzyl)-5-chlorophenyl]benzamide', 'ZT-1a', 'ZT-1a', '212135-62-1']	444.019911	5.506740000000003	negative	mcebio	pluskal_mce_1D2_I10_id
RBBVPNQTBKHOEQ-KKSFZXQISA-O	RBBVPNQTBKHOEQ	COc1c(O)cc2CC3c4cc(O)c(OC)cc4CC[N+]3(C)Cc2c1	COc1c(O)cc2C[C@H]3c4cc(O)c(OC)cc4CC[N@@+]3(C)Cc2c1	Phellodendrine	['Phellodendrine', 'Phallodendrin', '6873-13-8', 'OB-5 Compound', 'AR68S526RB', '(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol', 'UNII-AR68S526RB', '6H-Dibenzo(a,g)quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-', 'N-Methylcoreximine', 'SCHEMBL309711', 'CHEBI:80886', 'DTXSID50218855', 'HY-N0427', 'AKOS030573404', '1ST1625', 'CS-0008950', 'FT-0686675', 'C17046', 'PhellodendrineDISCONTINUED. Please see P294565', 'Q7181238', '(7S,13aS)-5,8,13,13a-Tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-6H-dibenzo[a,g]quinolizinium', '6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S,13aS)-', 'Phellodendrine', 'Phellodendrine', '6873-13-8']	342.169985	0.8466199999999997	positive	mcebio	pluskal_mce_1D2_I11_id
IASPBORHOMBZMY-UHFFFAOYSA-N	IASPBORHOMBZMY	O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1nc2ccccc2nc1	O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1nc2ccccc2nc1	925434-55-5	['925434-55-5', 'N-(2-(3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide', 'SRT1720', 'SRT 1720', 'SRT-1720', 'SRT-1720 free base', 'DX3FHY76FZ', 'CHEMBL257991', '925434-55-5 (free base)', 'N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide', 'N-[2-[3-(1-PIPERAZINYLMETHYL)IMIDAZO[2,1-B]THIAZOL-6-YL]PHENYL]-2-QUINOXALINECARBOXAMIDE', 'N-{2-[3-(Piperazin-1-Ylmethyl)imidazo[2,1-B][1,3]thiazol-6-Yl]phenyl}quinoxaline-2-Carboxamide', 'Tafluprost enone', 'N-(2-(3-(1-Piperazinylmethyl)imidazo(2,1-b)thiazol-6-yl)phenyl)-2-quinoxalinecarboxamide', 'N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide', 'IASPBORHOMBZMY-UHFFFAOYSA-N', 'UNII-DX3FHY76FZ', 'SCHEMBL963877', 'GTPL7703', 'DTXSID00636045', 'EX-A033', 'AMY36693', 'BCP13176', 'EX-A7228', 'BDBM50228363', 'AKOS016001425', 'CS-0437', 'SB19332', 'NCGC00182052-01', 'NCGC00182052-02', 'NCGC00182052-03', 'NCGC00182052-06', 'NCGC00182052-12', 'AC-35736', 'AS-17063', 'HY-10532', 'N-(2-{3-[(Piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)quinoxaline-2-carboxamide', 'DB-079335', 'J-690391', 'Q7392863', 'SRT1720 - CAS 925434-55-5', 'F3390-0301', '2-QUINOXALINECARBOXAMIDE, N-(2-(3-(1-PIPERAZINYLMETHYL)IMIDAZO(2,1-B)THIAZOL-6-YL)PHENYL)-', '925435-64-9', 'ACT04836', 'FT-0753807', '2060259-60-9', 'SRT 1720 (Hydrochloride)', '1001645-58-4', 'SRT 1720 Hydrochloride', 'SRT1720 HCl', 'SRT1720 xHydrochloride', 'SRT1720 Hydrochloride', 'N-(2-(3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide hydrochloride', 'N-[2-[3-(1-Piperazinylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]-2-quinoxalinecarboxamide hydrochloride', 'N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide;hydrochloride', 'SRT1720xHydrochloride', 'SRT1720 xHCl', 'MLS006011149', 'CHEMBL4639328', 'SCHEMBL16372055', 'DTXSID80649411', 'SRT-1720, SRT 1720, 1001645-58-4', 'BCP01774', 's1129', 'AKOS025401934', 'SRT-1720, SRT1720', 'CCG-264830', 'CS-0509', 'AC-27409', 'AS-35151', 'HY-15145', 'N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide,hydrochloride', 'SMR004702924', 'FT-0761472', 'SW218151-2', 'A24478', 'J-000057', 'J-523315', 'N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide xhydrochloride', 'N-(2-{3-[(Piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)quinoxaline-2-carboxamide--hydrogen chloride (1/1)', '925434-55-5', 'SRT 1720 (Hydrochloride)', '2060259-60-9']	469.168479	2.1508200000000004	positive	mcebio	pluskal_mce_1D2_I11_id
ZWHNLSHDLKIXOG-UHFFFAOYSA-N	ZWHNLSHDLKIXOG	O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1	O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1	TK216	['TK216', '1903783-48-1', '(-)-TK216', '1903783-78-7', '4,7-Dichloro-3-(2-(4-cyclopropylphenyl)-2-oxoethyl)-3-hydroxyindolin-2-one', '4,7-Dichloro-3-[2-(4-cyclopropylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one', 'SCHEMBL17669249', 'GLXC-26018', 'NSC831147', 's9718', 'TK-216', 'AKOS030238215', 'NSC-831147', 'MS-26096', '(+)-TK216', 'HY-122903', 'CS-0090240', 'G17311', 'G17312', 'G17313', '1903783-77-6', 'TK216', 'TK216', '1903783-48-1']	375.042899	3.738760000000002	both	mcebio	pluskal_mce_1D2_I11_id
ZSBXGIUJOOQZMP-BHPKHCPMSA-N	ZSBXGIUJOOQZMP	O=C1CCCC2C3CCCN4CCCC(CN12)C34	O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34	Sophoridine	"['Sophoridine', '6882-68-4', 'Sophoridin', '5-Epidihydrosophocarpine', 'Dihydro-5-episophocarpine', '(5-beta)-Matridin-15-one', 'W5S1M800J7', '6882-68-4 (free)', ""(41S,7aR,13aR,13bR)-dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one"", 'd-Sophoridine', 'C15H24N2O', '(+)-Matrine', '(-)Sophoridine', ""(41S,7aR,13aR,13bR)-Dodecahydro-1H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10(41H)-one"", 'Matridin-15-one, (5-beta)-', 'UNII-W5S1M800J7', '6-Allomatrine', 'Sophoridine,(S)', '6.beta.-Matrine', 'Tetrahydroisosophoramine', '(-)-SOPHORIDINE', 'SOPHORIDINE [WHO-DD]', 'MLS006011816', 'SCHEMBL564578', 'CHEMBL1824581', 'DTXSID60218927', 'ZSBXGIUJOOQZMP-BHPKHCPMSA-N', 'HMS3885C12', 'Matridin-15-one, (6.beta.)-', 'HY-N1373', 'MFCD00238686', 's3895', 'AKOS004119815', 'CCG-266944', 'DS-3313', '1ST40361', 'AC-11149', 'SMR000445708', 'CS-0016780', 'M3093', 'J-524280', 'Q-100773', 'Q27292355', '(1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one', ""1H,5H,10H-DIPYRIDO(2,1-F:3',2',1'-IJ)(1,6)NAPHTHYRIDIN-10-ONE, DODECAHYDRO-, (7AR-(7A.ALPHA.,13A.ALPHA.,13B.BETA.,13C.BETA.))-"", 'l-Sophoridine', '(5beta)-matridin-15-one', 'BBL010922', 'STK801895', 'Sophoridine', 'Sophoridine', '6882-68-4']"	248.188863	1.8717	positive	mcebio	pluskal_mce_1D2_I11_id
KQRQPMUPYDOTCA-UHFFFAOYSA-N	KQRQPMUPYDOTCA	COc1c(C(=O)NCCc2ccc(S(=O)(=O)NO)cc2)cc(Cl)cc1	COc1c(C(=O)NCCc2ccc(S(=O)(=O)NO)cc2)cc(Cl)cc1	JC-171	['JC-171', '2112809-98-8', 'CHEMBL4583133', 'SCHEMBL20254183', 'GLXC-15032', 'BDBM50505851', 'AKOS040756229', 'MS-26341', 'HY-117432', 'CS-0065984', 'G17425', '5-Chloro-N-[2-(4-hydroxysulfamoyl-phenyl)-ethyl]-2-methoxy-benzamide', '5-chloro-N-[2-[4-(hydroxysulfamoyl)phenyl]ethyl]-2-methoxybenzamide', 'JC-171', 'JC-171', '2112809-98-8']	384.05467	1.3087600000000004	both	mcebio	pluskal_mce_1D2_I11_id
WWYNJERNGUHSAO-XUDSTZEESA-N	WWYNJERNGUHSAO	C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	Levonorgestrel	['Levonorgestrel', 'norgestrel', '797-63-7', 'D-Norgestrel', 'Mirena', '(-)-Norgestrel', 'Levonova', 'Microval', 'Postinor', 'Plan B', 'NORPLANT', 'Jadelle', 'dl-Norgestrel', 'Follistrel', '6533-00-2', '18-Methylnorethisterone', 'Levonorgestrelum', 'D-(-)-Norgestrel', 'Ovrette', 'd(-)-Norgestrel', 'Norgestrelum', 'Levonelle', 'Neogest', 'Levonorgestrelum [INN-Latin]', 'Liletta', 'Methylnorethindrone', 'Fallback Solo', 'Monovar', 'Wy-5104', 'Ld norgestrel', 'Norgestrel-(-)-D', '17-Ethynyl-18-methyl-19-nortestosterone', '17alpha-Ethynyl-18-homo-19-nortestosterone', '18-Methyl-17-alpha-ethynyl-19-nortestosterone', '13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one', '17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one', '17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol', '13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one', 'BAY86-5028', 'Norgestrel, (-)-', 'Norgestrel (-)-form', 'Norplant 2', '13beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one', 'Microlution', 'Ovranette', 'Triagynon', 'Triciclor', 'Microgyn', 'Microlut', '5W7SIA7YZW', 'Nordet', 'Trigoa', 'Wy 3707', 'Wy-3707', '17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one', '3J8Q1747Z2', 'NSC-744007', 'Microgynon CD', 'Microgest ED', 'Norplant II', '(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one', 'Logynon ED', 'Ovral-Lo', 'Levlen ED', 'Microgynon 21', 'Microgynon 28', 'Trinordiol 21', 'Trinordiol 28', 'MLS000069491', 'CHEBI:6443', 'Minivlar 30', 'Monofeme 28', 'Neogynon 21', 'Nordette 21', 'Nordette 28', 'Stediril 30', 'Trifeme 28', 'DTXSID3036496', 'DTXSID3047477', 'OVRAL COMPONENT NORGESTREL', 'Preven', 'Levora-21', 'Levora-28', 'Microgynon 30 ED', 'Tri-Levlen 21', '17-alpha-Ethynyl-13-ethyl-19-nortestosterone', 'Rigevidon 21+7', 'FH 122-A', 'FH-122A', 'NorLevo', 'alpha-Norgestrel', '13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one', 'SH 850', 'Triquilar ED', 'CRYSELLE COMPONENT NORGESTREL', 'NORGESTREL COMPONENT OF OVRAL', 'MFCD00199013', 'LD norgestrel [French]', 'Triphasil 21', 'Triphasil 28', 'NORGESTREL COMPONENT OF CRYSELLE', 'SH 70850', 'NCGC00159349-02', 'Norgestrelum [INN-Latin]', '13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one', 'SMR000059117', 'Levonorgestrel implants', 'E-Gen-C', 'Norgestrel [Progestins]', 'NORGESTREL (MART.)', 'NORGESTREL [MART.]', 'Ovoplex 30-150', 'NORGESTREL (USP-RS)', 'NORGESTREL [USP-RS]', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'DTXCID1016496', 'NORGESTREL (EP MONOGRAPH)', 'NORGESTREL [EP MONOGRAPH]', 'Microluton', 'Levogel', 'Levosert', 'NORGESTREL (USP MONOGRAPH)', 'NORGESTREL [USP MONOGRAPH]', 'Skyla', '13-ethyl-17alpha-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one', 'Next choice', 'DL Norgestrel', 'SH-850', 'NSC-757251', 'Norplant System in Plastic Container', 'Plan B One Step', 'Plan B One-Step', 'Norplant (TN)', 'SH-70850', 'rel-(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'Ovrette (TN)', 'Mirena (TN)', 'CCRIS 6525', 'CCRIS 9033', 'Levonorgestrel (Levonelle)', 'HSDB 3595', 'HSDB 6483', 'LNG-IUS', '17alpha-Ethynyl-13-ethyl-19-nortestosterone', 'EINECS 212-349-8', 'EINECS 229-433-5', 'UNII-5W7SIA7YZW', 'CHEBI:7630', 'BRN 2391114', '13-Ethyl-17alpha-ethynylgon-4-en-17beta-ol-3-one', '18,19-Dinor-4-pregnen-20-yn-3-one', 'Kyleena', 'dl-13-beta-Ethyl-17-alpha-ethynyl-19-nortestosterone', '19-Nortestosterone, 17-ethynyl-18-methyl-', 'Levonorgestrel (JAN/USP/INN)', 'UNII-3J8Q1747Z2', '1lhv', 'Oral levonorgestrel', 'CAS-797-63-7', 'LNG', 'Prestwick_109', '(+-)-Norgestrel', '18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-(+-)-', '(-)-Levonorgestrel', 'Levonorgestrel [USAN:USP:INN:BAN]', 'OPILL', 'Levonorgestrel implant', 'Skyla (TN)', 'Norgestrel [USAN:USP:INN:BAN:JAN]', 'BAY 86-5028', 'NORGESTREL [MI]', 'Opera_ID_552', 'Levonorgestrel(Levonelle)', 'NORGESTREL [INN]', 'NORGESTREL [JAN]', 'dl-13-beta-Ethyl-17-alpha-ethynyl-17-beta-hydroxygon-4-en-3-one', 'Prestwick0_000773', 'Prestwick1_000773', 'Prestwick2_000773', 'Prestwick3_000773', 'NORGESTREL [HSDB]', 'NORGESTREL [USAN]', 'Intrauterine levonorgestrel', '17-beta-Hydroxy-18-methyl-19-nor-17-alpha-pregn-4-en-20-yn-3-one', '17alpha-Ethynyl-18-homo-19-nor-testosterone', 'NORGESTREL [VANDF]', '(+-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one', '(-)-Norgestrel, 98%', '18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-(-)-', 'CHEMBL1389', 'LEVONORGESTREL [INN]', 'LEVONORGESTREL [JAN]', 'NORGESTREL [WHO-DD]', 'BIDD:PXR0194', 'SCHEMBL27597', 'BSPBio_000846', 'LEVONORGESTREL [HSDB]', 'LEVONORGESTREL [USAN]', 'MLS000759484', 'MLS001074069', 'MLS001423967', 'LEVONORGESTREL [VANDF]', 'SPBio_002785', 'LEVONORGESTREL [MART.]', '13-Ethyl-17alpha-ethynyl-17-hydroxygon-4-en-3-one', 'BPBio1_000932', 'GTPL2881', 'Norgestrel (JP17/USP/INN)', 'LEVONORGESTREL [USP-RS]', 'LEVONORGESTREL [WHO-DD]', 'LEVONORGESTREL [WHO-IP]', 'NORGESTREL [ORANGE BOOK]', 'CHEBI:50901', '17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one', 'IMPLANT WITH LEVONORGESTREL', 'DTXCID401079284', 'HMS1570K08', 'HMS2051M08', 'HMS2090O06', 'HMS2097K08', 'HMS2232H06', 'HMS2232K12', 'HMS3649J10', 'HMS3714K08', 'HMS3886K18', 'AMY40476', 'HY-B0257', 'NORGESTREL (-)-FORM [MI]', 'LEVONORGESTREL [ORANGE BOOK]', 'Tox21_111593', 'Tox21_202872', 'Tox21_303623', 'Tox21_303658', 'BDBM50410522', 'LEVONORGESTREL [EP MONOGRAPH]', 'LEVONORGESTREL [USP IMPURITY]', 'LMST02030119', 'NSC744007', 's1727', 's5709', 'ALESSE COMPONENT LEVONORGESTREL', 'AVIANE COMPONENT LEVONORGESTREL', 'D(-)-Norgestrel, analytical standard', 'D-(-)-Norgestrel beta-D-Glucuronide', 'LEVONORGESTREL [USP MONOGRAPH]', 'LEVORA COMPONENT LEVONORGESTREL', 'LYBREL COMPONENT LEVONORGESTREL', 'PORTIA COMPONENT LEVONORGESTREL', 'PREVEN COMPONENT LEVONORGESTREL', 'TWIRLA COMPONENT LEVONORGESTREL', 'VIENVA COMPONENT LEVONORGESTREL', '18,19-Dinor-17-alpha-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-', 'AKOS015894913', 'KURVELO COMPONENT LEVONORGESTREL', 'KYLEENA COMPONENT LEVONORGESTREL', 'LESSINA COMPONENT LEVONORGESTREL', 'LEVLITE COMPONENT LEVONORGESTREL', 'MYZILRA COMPONENT LEVONORGESTREL', 'PLASTIC IUD WITH LEVONORGESTREL', 'Tox21_111593_1', 'TRIVORA COMPONENT LEVONORGESTREL', 'BCP9000852', 'CCG-100853', 'DB00367', 'Levonorgestrel for system suitability 1', 'Levonorgestrel for system suitability 2', 'LEVONORGESTRELUM [WHO-IP LATIN]', 'NC00103', 'NSC 744007', 'NSC 757251', 'NSC 759653', '18,19-Dinor-17-alpha-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (+-)-', 'ALTAVERA COMPONENT LEVONORGESTREL', 'ELIFEMME COMPONENT LEVONORGESTREL', 'ENPRESSE COMPONENT LEVONORGESTREL', 'LEVONEST COMPONENT LEVONORGESTREL', 'MARLISSA COMPONENT LEVONORGESTREL', 'NORDETTE COMPONENT LEVONORGESTREL', 'ORSYTHIA COMPONENT LEVONORGESTREL', 'QUASENSE COMPONENT LEVONORGESTREL', 'SETLAKIN COMPONENT LEVONORGESTREL', '[18,(17.alpha.)-(-)-]', 'AFIRMELLE COMPONENT LEVONORGESTREL', 'INTROVALE COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF ALESSE', 'LEVONORGESTREL COMPONENT OF LYBREL', 'LEVONORGESTREL COMPONENT OF PREVEN', 'LEVONORGESTREL COMPONENT OF TWIRLA', 'NCGC00159349-03', 'NCGC00159349-05', 'NCGC00256735-01', 'NCGC00257283-01', 'NCGC00260418-01', 'QUARTETTE COMPONENT LEVONORGESTREL', 'SEASONALE COMPONENT LEVONORGESTREL', 'TRIPHASIL COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF KYLEENA', 'LEVONORGESTREL COMPONENT OF LEVLITE', 'SEASONIQUE COMPONENT LEVONORGESTREL', 'SMR000653526', 'CAS-6533-00-2', 'CLIMARA PRO COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF ALTAVERA', 'LEVONORGESTREL COMPONENT OF LEVONEST', 'LEVONORGESTREL COMPONENT OF QUASENSE', 'LEVONORGESTREL COMPONENT OF SETLAKIN', 'LEVONORGESTREL COMPONENT OF INTROVALE', 'LEVONORGESTREL COMPONENT OF SEASONALE', 'LOSEASONIQUE COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF SEASONIQUE', 'N0889', 'NORGESTIMATE IMPURITY B [EP IMPURITY]', 'NS00002177', 'NS00067059', 'Levonorgestrel 100 microg/mL in Acetonitrile', 'LEVONORGESTREL COMPONENT OF CLIMARA PRO', 'C08149', 'C08153', 'D00950', 'D00954', 'EN300-122613', 'L-4455', 'LEVONORGESTREL COMPONENT OF LOSEASONIQUE', 'OPCICON ONE-STEP COMPONENT LEVONORGESTREL', 'Q416950', 'SR-01000759218', 'SR-01000946725', '(-)-17alpha-Ethynyl-18-methyl-19-nortestosterone', 'LEVONORGESTREL COMPONENT OF OPCICON ONE-STEP', 'SR-01000759218-5', 'SR-01000946725-1', 'BRD-K35189033-001-03-0', '13-ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one', 'Z1544404028', '13beta-ethyl-17alpha-ethynyl-17-hydroxy-gon-4-en-3-one', '13beta-ethyl-17alpha-ethynyl-17beta-hydroxy-gon-4-en-3-one', 'Levonorgestrel, British Pharmacopoeia (BP) Reference Standard', 'Levonorgestrel, European Pharmacopoeia (EP) Reference Standard', '18,19-Dinor-13beta-ethyl-17beta-hydroxy-4-pregnen-20-yn-3-one', 'Levonorgestrel, United States Pharmacopeia (USP) Reference Standard', '(-)-18,19-Dinor-13beta-ethyl-17beta-hydroxy-4-pregnen-20-yn-3-one', '(17alpha)-dl-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yn-3- one', '[(-)-13-ethyl-17-hydroxy-18,19-dinor-17a-pregn-4-en-20-yn-3-one', 'dl-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20- yn-3-one', '(+/-)-13-ETHYL-17-HYDROXY-18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-3-ONE', '(+/-)-13-ETHYL-17-HYDROXY-18,19-DINOR-17alpha-PREGN-4-EN-20-YN-3-ONE', '(-)-13-ETHYL-17-HYDROXY-18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-3-ONE', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, (17.ALPHA.)-(+/-)-', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, (17.ALPHA.)-(-)-', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, (17alpha)-(+/-)-', 'Levonorgestrel for system suitability 2, European Pharmacopoeia (EP) Reference Standard', 'Levonorgestrel, Pharmaceutical Secondary Standard; Certified Reference Material', '(1R,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy- 1,2,6,7,8,9,10,11,12,13,14,15,16, 17- tetradecahydrocyclopenta[a] phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)', 'D-(-)-Norgestrel (Levonorgestrel)', '(17?)-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-yn-3-one', '[18,19-Dinorpregn-4-en-20-yn-3-one-13-ethyl-17-hydroxy-,(17..)-(-)-]', 'Levonorgestrel', 'Norgestrel', '6533-00-2']	312.20893	3.882600000000004	positive	mcebio	pluskal_mce_1D2_I11_id
YSZJLXPXVFGTNK-UHFFFAOYSA-N	YSZJLXPXVFGTNK	CCc1ccc(OCC(=O)Nc2cc([N+](=O)[O-])c(F)cc2)cc1	CCc1ccc(OCC(=O)Nc2cc([N+](=O)[O-])c(F)cc2)cc1	SJ000291942	['SJ000291942', '425613-09-8', '2-(4-ethylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide', 'CBMicro_010677', 'Oprea1_383864', 'SCHEMBL20620014', 'BCP29880', 'EX-A4583', 'SMSF0017500', 'AKOS008403464', 'CB13673', 'AC-36693', 'MS-24695', 'BIM-0010786.P001', 'HY-112331', 'SJ-291942', 'CS-0045238', 'S0153', 'E73461', 'AB00104242-01', 'SR-01000230557', 'SR-01000230557-1', 'SJ 000291942;SJ-000291942', 'SJ000291942', 'SJ000291942', '425613-09-8']	318.101585	2.03546	negative	mcebio	pluskal_mce_1D2_I11_id
AUVVAXYIELKVAI-CKBKHPSWSA-N	AUVVAXYIELKVAI	CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	EMETINE	"['EMETINE', 'Emetin', '483-18-1', 'Cephaeline methyl ether', 'Methyl cephaeline', ""6',7',10,11-Tetramethoxyemetan"", '(-)-Emetine', 'Cephaline-O-methyl ether', 'Emetine hydrochloride', ""Emetan, 6',7',10,11-tetramethoxy-"", 'Emetinum', 'TCMDC-125531', 'NSC-33669', 'X8D5EPO80M', 'CHEMBL50588', 'CHEBI:4781', 'GNF-PF-196', 'DTXSID5022980', 'Emetine dihydrochloride hydrate', '(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine', 'Emetine [BAN]', 'DTXCID402980', '(2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-2H-benzo[a]quinolizine', 'CAS-483-18-1', ""6',7',10,11-tetrakis(methyloxy)emetan"", 'NSC33669', 'HSDB 2150', 'Emetine (>90%)', 'EINECS 207-592-1', 'UNII-X8D5EPO80M', 'BRN 0100829', 'SR-01000000081', 'SR-01000075853', 'NCGC00024379-04', '2H-Benzo(a)quinolizine, 3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolyl)methyl)-', 'YAT', ""6',7',10,11-Tetramethoxy-emetan"", 'EMETINE [VANDF]', 'EMETINUM [HPUS]', 'EMETINE [HSDB]', 'EMETINE [MI]', 'Prestwick3_000570', 'EMETINE [WHO-DD]', 'CBiol_002059', 'Lopac0_000460', 'SCHEMBL56277', 'BSPBio_000360', 'BPBio1_000396', 'BDBM38871', 'cid_6603320', 'GTPL11087', 'AUVVAXYIELKVAI-CKBKHPSWSA-N', 'Bio1_000345', 'Bio1_000834', 'Bio1_001323', 'HY-B1479', 'Tox21_110901', 'BDBM50216297', ""6'',7'',10,11-tetramethoxyemetan"", 'AKOS037623356', 'Tox21_110901_1', 'CCG-204552', 'DB13393', 'SDCCGSBI-0050445.P002', 'NCGC00024379-05', 'NCGC00024379-06', 'NCGC00024379-07', 'NCGC00024379-08', 'NCGC00024379-09', 'NCGC00024379-10', 'NCGC00024379-11', 'NCGC00024379-12', 'NCGC00024379-13', 'NCGC00024379-14', 'NCGC00024379-16', 'NCGC00024379-17', 'NCGC00024379-24', 'NCGC00024379-25', 'NCI60_002959', 'CS-0013180', 'NS00005212', 'C09421', 'Q3050386', 'SR-01000000081-3', 'SR-01000000081-5', 'SR-01000075853-5', 'BRD-K03067624-001-01-5', 'BRD-K03067624-300-02-9', 'Emetine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Emetine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2H-BENZO(A)QUINOLIZINE, 3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-ISOQUINOLINYL)METHYL)-, (2S,3R,11BS)-', '2H-Benzo[a]quinolizine, 3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-(2S,3R,11bS)-', 'STL565152', '7083-71-8', 'Emetine (dihydrochloride hydrate)', 'Emetine hydrochloride hydrate', '(+)-Emetine dihydrochloride hydrate', ""Emetan, 6',7',10,11-tetramethoxy-, dihydrochloride, hydrate"", '99K15P31AB', '(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrate;dihydrochloride', '2-[(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrate;dihydrochloride', 'Emetine, dihydrochloride, hydrate', 'Emetinedihydrochloridehydrate', 'UNII-99K15P31AB', 'C29H40N2O4.2HCl', 'C29H44Cl2N2O5', 'NIOSH/JY4675000', 'NIOSH/JY4675020', 'NIOSH/JY4675040', 'HY-B1479B', 'CHEBI:146000', 'emetine dihydrochloride monohydrate', '(-)-Emetine dihydrochloride hydrate', 'HB7389', '(+-)-Emetine dihydrochloride hydrate', 'AKOS030491864', 'CS-5994', 'AS-76481', '[2,1-a]isoquinoline dihydrochloride hydrate', 'JY46750000', 'JY46750200', 'JY46750400', 'D84035', 'dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido', 'tetrahydroisoquinolin-1-yl]methyl}-3-ethyl-9,10-', ""6',7',10,11-tetramethoxyemetan dihydrochloride hydrate"", ""(+-)-6',7',10,11-Tetramethoxyemetan dihydrochloride hydrate"", ""(-)-6',7',10,11-Tetramethoxyemetan dihydrochloride hydrate"", ""(2S)-6',7',10,11-tetramethoxyemetan dihydrochloride hydrate"", '(2S,3R,11bS)-2-{[(1R)-6,7-Dimethoxy-1,2,3,4-', ""(2S)-6',7',10,11-tetramethoxyemetan dihydrochloride--water (1/1)"", ""(2S)-6',7',10,11-tetramethoxyemetan-2',5-diium dichloride--water (1/1)"", ""Emetan, 6',7',10,11-tetramethoxy-, dihydrochloride, hydrate, (+)-"", ""Emetan, 6',7',10,11-tetramethoxy-, dihydrochloride, hydrate, (+-)-"", ""Emetan, 6',7',10,11-tetramethoxy-, dihydrochloride, hydrate, (-)-"", ""(1'-beta,2-alpha,3-beta,14-beta)-6',7',10,11-Tetramethoxyemetan dihydrochloride hydrate"", 'EMETINE', 'Emetine (dihydrochloride hydrate)', '7083-71-8']"	480.298808	2.8749200000000013	positive	mcebio	pluskal_mce_1D2_I11_id
QHKABHOOEWYVLI-UHFFFAOYSA-N	QHKABHOOEWYVLI	CC(C)C(=O)C(=O)O	CC(C)C(=O)C(=O)O	3-Methyl-2-oxobutanoic acid	['3-Methyl-2-oxobutanoic acid', '759-05-7', '3-methyl-2-oxo-butanoic acid', '2-Ketoisovaleric acid', '3-Methyl-2-oxobutyric acid', 'alpha-Ketoisovalerate', 'alpha-ketovaline', 'alpha-Ketoisovaleric acid', '2-oxoisovalerate', '2-Oxoisovaleric acid', 'Butanoic acid, 3-methyl-2-oxo-', 'Dimethylpyruvic acid', '2-ketovaline', '2-keto-3-methylbutyric acid', '3-methyl-2-oxobutanoate', 'Isopropylglyoxylic acid', '2-Oxo-3-methylbutanoic acid', 'KETOVALINE', '2-oxo-3-methylbutanoate', 'alpha-keto-isovaleric acid', 'alpha-oxoisovalerate', 'alpha-Oxoisovaleric acid', '2-oxoisopentanoate', '2-Oxo-3-methylbutyric acid', 'alpha-keto-valine', '2-Ketoisovalerate', '3-methyl-2-oxo-Butyric acid', 'CHEMBL146554', 'alpha-oxo-beta-methylbutyricacid', 'CHEBI:16530', 'MFCD00040427', '34P71D50E0', 'a-ketoisovaleric acid', 'KIV', '3-Methyl-2-oxobuttersaeure', '3-methyl-2-ketobutanoic acid', 'Dimethylpyruvate', 'a-Oxoisovalerate', 'a-Ketoisovalerate', 'UNII-34P71D50E0', 'Isopropylglyoxylate', '(RS)-3-Methyl-2-oxobuttersaeure', 'a-keto-Isovalerate', 'EINECS 212-065-4', 'a-Oxoisovaleric acid', 'Valine, 2-oxo-', '2-Ketoisvaleric acid', 'a-keto-Isovaleric acid', 'a-Oxo-b-methylbutyrate', 'a-keto-b-Methylbutyrate', '2-Oxo-3-methylbutyrate', '2-keto-3-Methylbutyrate', '3-Methyl-2-oxobutinoate', '2-Oxo-3-methyl-butyrate', '3-methyl-2-oxo-Butyrate', '3-methyl-2-oxo-Butanoate', 'a-Oxo-b-methylbutyric acid', 'bmse000101', '3-Methyl-2-oxobutanoicacid', 'a-keto-b-Methylbutyric acid', 'SCHEMBL42329', '3-Methyl-2-oxobutinoic acid', 'alpha-Oxo-beta-methylbutyrate', '2-OXO-ISOVALERIC ACID', 'alpha-keto-beta-Methylbutyrate', '3-methyl-2-oxo butanoic acid', 'DTXSID6061078', 'alpha-Oxo-beta-methylbutyric acid', 'QHKABHOOEWYVLI-UHFFFAOYSA-N', '.ALPHA.-OXOISOVALERIC ACID', 'alpha-keto-beta-Methylbutyric acid', '.ALPHA.-KETOISOVALERIC ACID', 'FEMA NO. 3869, ACID-', '.ALPHA.-KETO-ISOVALERIC ACID', '2-Oxo-3-methylbutanoic acid >90%', 'BDBM50390989', 'LMFA01020274', 's6148', 'AKOS006272906', 'CS-W006057', 'DB04074', 'DS-0555', 'HY-W006057', 'SY005235', 'DB-075036', '3-METHYL-2-OXOBUTANOIC ACID [FHFI]', 'ALPHA-KETOISOVALERIC ACID; KETOVALINE', 'NS00014308', '.ALPHA.-OXO-.BETA.-METHYLBUTYRIC ACID', '3-METHYL-2-OXOBUTYRIC ACIDDISCONTINUED', 'C00141', 'EN300-142834', 'Q2823217', 'W-104383', '9131EA12-7229-4467-B548-60787FD0B557', 'dimethyl pyruvic acid', 'FT-0616073', '3-Methyl-2-oxobutanoic acid', '3-Methyl-2-oxobutanoic acid', '759-05-7']	116.047344	0.2961	missing	mcebio	pluskal_mce_1D2_I11_id
LVNGJLRDBYCPGB-LDLOPFEMSA-N	LVNGJLRDBYCPGB	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	1,2-Distearoyl-sn-glycero-3-phosphoethanolamine	['1,2-Distearoyl-sn-glycero-3-phosphoethanolamine', '1069-79-0', 'DSPE', '1,2-Dioctadecanoyl-sn-glycero-3-phosphoethanolamine', 'L-beta,gamm', '(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl distearate', '(R)-1,2-distearoylphosphatidylethanolamine', 'Distearoyl phosphatidylethanolamine', 'PE(18:0/18:0)', '1,2-distearoyl-sn-glycero-3-phosphorylethanolamine', '1G4B5265CQ', 'L-alpha-Distearoylphosphatidylethanolamine', '1,2-Distearoyl-sn-glycerophosphoethanolamine', 'Stearin, 1,2-di-, 2-aminoethyl hydrogen phosphate, L-', 'Octadecanoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, (R)-', 'UNII-1G4B5265CQ', 'MFCD00036777', 'EINECS 213-963-9', '1,2-distearoyl-rac-glycero-3-phosphoethanolamine', 'DISTEAROYL CEPHALIN', 'DSPE, L-', 'DSPE, R-', 'L-?,GAMM', 'SCHEMBL25605', 'CHEBI:47766', 'DTXSID601240990', 'BCP11133', 'LMGP02010097', 'AKOS027322756', 'GS-6360', '(R)-1-((((2-Aminoethoxy)hydroxyphosphinyl)oxy)methyl)ethane-1,2-diyl distearate', '[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate', 'BP-23601', 'DB-027519', 'HY-112530', 'CS-0046318', 'D4214', 'NS00042368', 'H10394', '1,2-Distearoyl L-|A,|A-Distearoyl-|A-cephalin', 'J-001683', '1,2-Distearoyl-sn-Glycero-3-Phosphatidylethanolamine', 'Q60533035', '1,2-Distearoyl-sn-glycero-3-phosphoethanolamine, >=99%', '2-Aminoethyl (R)-2,3-Bis(octadecanoyloxy)propyl Hydrogen Phosphate', '(2-aminoethoxy)[(2R)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid', '(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyldistearate', '(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate', '3-SN-PHOSPHATIDYLETHANOLAMINE; 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE', '(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(octadecanoyloxy)propyl octadecanoate', '1,2-DSPE', '1,2-Distearoyl-sn-glycero-3-phosphoethan', '1,2-Distearoyl-sn-glycero-3-phosphoethanolamine', '1,2-Distearoyl-sn-glycero-3-phosphorylethanolamine', '1069-79-0']	747.577805	12.056699999999989	missing	mcebio	pluskal_mce_1D2_I11_id
KTEIFNKAUNYNJU-LBPRGKRZSA-N	KTEIFNKAUNYNJU	CC(Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	C[C@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	(S)-crizotinib	['(S)-crizotinib', '1374356-45-2', 'ent-crizotinib', '3-[(1s)-1-(2,6-Dichloro-3-Fluorophenyl)ethoxy]-5-(1-Piperidin-4-Ylpyrazol-4-Yl)pyridin-2-Amine', 'CHEMBL1825141', 'CHEBI:77555', '2-Pyridinamine, 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-', '3-[(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine', '3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine', 'S-CRIZOTINIB', '(S)-3-(1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)-5-(1-(PIPERIDIN-4-YL)-1H-PYRAZOL-4-YL)PYRIDIN-2-AMINE', 'crizotinib-(S)', 'GTPL7581', 'SCHEMBL14811801', 'KTEIFNKAUNYNJU-LBPRGKRZSA-N', 'EX-A5639', 'ZEC35645', 'BDBM50352564', 'NSC794690', 's7505', '(S)-Crizotinib, >=98% (HPLC)', 'AKOS025401749', 'CCG-269234', 'NSC-794690', 'NCGC00384190-02', 'NCGC00384190-03', 'AC-25088', 'AC-33076', 'MS-28158', 'HY-100549', 'CS-0019694', 'E98965', 'BRD-K40308497-001-02-0', 'Q27467066', 'Z1614070833', '(S)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-am ine', '3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine', 'VHS', 'J3.637.461F', 'A14291', '(S)-crizotinib', '(S)-Crizotinib', '1374356-45-2']	449.118544	3.7599500000000026	positive	mcebio	pluskal_mce_1D2_I12_id
QOTAQTRFJWLFCR-UHFFFAOYSA-N	QOTAQTRFJWLFCR	COC1CCC(C(=O)c2cc3cc4c(nc3cc2)OCCC4)CC1	COC1CCC(C(=O)c2cc3cc4c(nc3cc2)OCCC4)CC1	409345-29-5	['409345-29-5', 'JNJ 16259685', 'JNJ16259685', '(3,4-dihydro-2h-pyrano[2,3-b]quinolin-7-yl)-(cis-4-methoxycyclohexyl)-methanone', 'JNJ-16259685', 'CHEMBL174588', '409345-31-9', 'JNJ16259865', '3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl-(4-methoxycyclohexyl)methanone', 'C20H23NO3', '(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)(4-methoxycyclohexyl)methanone', 'HMS3268N12', 'MLS006010862', 'CHEMBL254574', 'GTPL1385', 'SCHEMBL13597853', 'SCHEMBL15215814', 'SCHEMBL16426894', 'CHEBI:93132', 'DTXSID90462092', 'BDBM438374', 'DTXSID901136497', 'HMS3413G10', 'HMS3677G10', 'BCP23931', 'EX-A2496', 'BDBM50163592', 'HB0348', 'AKOS024457055', 'AKOS030255489', 'CS-5874', '(3,4-Dihydro-2H-pyrano[2,3-b]quinolin-7-yl)(trans-4-methoxycyclohexyl)methanone', '(3,4-dihydro-2h-pyrano[2,3-b]quinolin-7-yl)-(cis-4-methoxycyclohexyl)methanone', 'NCGC00092375-01', 'NCGC00092375-02', 'MS-24858', 'SMR004701790', 'HY-100407', 'F85437', 'US10618900, No. JNJ16259685', 'BRD-K64670467-001-01-2', 'JNJ 16259685; JNJ-16259685', '7-(4-METHOXYCYCLOHEXANECARBONYL)-2H,3H,4H-PYRANO[2,3-B]QUINOLINE', '(3,4-Dihydro-2H-1-oxa-9-aza-anthracen-6-yl)-(4-methoxy-cyclohexyl)-methanone', '(3,4-Dihydro-2H-pyrano[2,3-b]quinolin-7-yl)((1r,4r)-4-methoxycyclohexyl)methanone', '(3,4-Dihydro-2H-pyrano[2,3-b]quinolin-7-yl)(cis-4-methoxycyclohexyl)methanone', '7-[(1S,4S)-4-METHOXYCYCLOHEXANECARBONYL]-2H,3H,4H-PYRANO[2,3-B]QUINOLINE', '.TN.T 16259685', 'J-110', '3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl-(4-methoxycyclohexyl)methanone.', '409345-29-5', 'JNJ16259685', '409345-29-5']	325.167794	2.9474500000000017	positive	mcebio	pluskal_mce_1D2_I12_id
SJVQHLPISAIATJ-ZDUSSCGKSA-N	SJVQHLPISAIATJ	CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1	C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1	Duvelisib	['Duvelisib', '1201438-56-3', 'IPI-145', 'INK-1197', '(S)-3-(1-((9H-Purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one', 'IPI 145', 'UNII-610V23S0JI', 'Duvelisib (IPI-145, INK1197)', 'IPI145', 'INK-1147', '(S)-3-(1-(9H-purin-6-ylamino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one', '610V23S0JI', 'DTXSID80152697', '8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one', 'Duvelisib hydrate', 'Copiktra (TN)', '8-chloro-2-phenyl-3-((1S)-1-(9H-purin-6-ylamino)ethyl)-1(2H)-isoquinolinone', '1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-((1S)-1-(9H-purin-6-ylamino)ethyl)-', '1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-', '8-Chloro-2-phenyl-3-((1S)-1-(7H-purin-6-ylamino)ethyl)isoquinolin-1(2H)-one', 'compound 4904 (Patent US8193182)', 'compound 4904 [Patent US8193182]', 'Duvelisib [USAN]', 'Duvelisib [USAN:INN]', 'IPI-145 (INK1197)', 'duvelisibum', 'IPI-145;INK1197', 'INK1197', 'DUVELISIB [INN]', 'DUVELISIB [MI]', 'Duvelisib (USAN/INN)', 'Duvelisib (IPI-145)', 'DUVELISIB [WHO-DD]', 'SCHEMBL153543', 'GTPL7795', 'DUVELISIB [ORANGE BOOK]', 'CHEMBL3039502', 'DTXCID2075188', 'SCHEMBL18343557', 'SCHEMBL19670020', 'SCHEMBL20580104', 'CHEBI:131169', 'SJVQHLPISAIATJ-ZDUSSCGKSA-N', 'AMY24208', 'BCP07042', 'EX-A1562', 'BDBM50193013', 'MFCD15144635', 'NSC772469', 's7028', 'AKOS022186370', 'AKOS037515795', 'IPI-145, INK 1197, Duvelisib', 'CCG-268854', 'CS-0888', 'DB11952', 'NSC-772469', 'NCGC00351482-01', 'AC-30239', 'AS-16309', 'HY-17044', 'NS00073044', 'SW219822-1', 'D10555', 'EN300-18167128', 'Q27077129', 'IPI-145 pound>>INK1197; IPI 145; IPI145; INK-1197; INK 1197', '8-chloro-2-phenyl-3-[(1S)-1-[(9H-purin-6-yl)amino]ethyl]-1,2-dihydroisoquinolin-1-one', '8-Chloro-2-phenyl-3-[(1S)-1-[(9H-purin-6-yl)amino]ethyl]isoquinolin-1-one', 'IPI-145; INK1197', 'Duvelisib', 'Duvelisib', '1201438-56-3']	416.115237	3.901220000000001	both	mcebio	pluskal_mce_1D2_I12_id
GGHMUJBZYLPWFD-CUZKYEQNSA-N	GGHMUJBZYLPWFD	CC1CCC2(O)C(C)(C)C3CCC2(C)C1C3	C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3	Patchouli alcohol	['Patchouli alcohol', '5986-55-0', 'Patchoulol', 'patchouli camphor', 'Patchoulic alcohol', 'patchoulanol', '(-)-patchoulol', '(-)-patchouli alcohol', 'HHH8CPR1M2', 'solid', '(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol', '(1r,4s,4as,6r,8as)-octahydro-4,8a,9,9-tetramethyl-1,6-methanonaphthalen-1(2h)-ol', '1,6-Methanonaphthalen-1(2H)-ol, octahydro-4,8a,9,9-tetramethyl-, (1R,4S,4aS,6R,8aS)-', '(1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol', '[1R-(1alpha,4beta,4aalpha,6beta,8aalpha)]-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol', 'Patchoulialkohol', '(-)-(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0(3,8)]undecan-3-ol', 'UNII-HHH8CPR1M2', 'crystallization', 'pacholol', 'patcholol', 'patschuli', 'white', 'Healingwood', 'healing wood', 'Patchoulol Crist', 'Patchouli alkohol', 'Patchouli-alcohol', 'Patchouli Alcohol?', '(1R-(1alpha,4beta,4aalpha,6beta,8aalpha))-Octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol', 'EINECS 227-807-2', 'Patchouli Oil Terpeneless', 'SCHEMBL108115', 'PATCHOULI ALCOHOL [MI]', 'CHEBI:7940', 'CHEMBL4588682', 'DTXSID9052266', 'octahydro-4,8a,9,9-tetramethyl-', '1,6-METHANONAPHTHALEN-1(2H)-OL, OCTAHYDRO-4,8A,9,9-TETRAMETHYL-, (1R-(1.ALPHA.,4.BETA.,4A.ALPHA.,6.BETA.,8A.ALPHA.))-', 'HY-N0207', 's3778', 'AKOS015840173', 'AKOS016011426', 'CCG-266740', 'NCGC00482601-01', 'Octahydro-Tetramethyl-Methano-1-Naphthol', '1,6-Methanonaphthalen-1.beta.(2H)-ol, 3,4,4a.beta.,5,6.beta.,7,8,8a-octahydro-4.alpha.,8a.beta.,9,9-tetramethyl-', '1ST40057', 'AC-34015', 'CS-0008254', 'Q7144372', '(1R-(1a,4b,4aa,6b,8aa))-Octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol 1,6-Methanonaphthalene-1(2H)-ol', '[1R-1alpha,4beta,4a-alpha,6beta* 4,8a,9,9-Tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol', 'MFCD14702367', 'FT-0686673', 'Patchouli alcohol', 'Patchouli alcohol', '5986-55-0']	222.198365	3.6098000000000026	missing	mcebio	pluskal_mce_1D2_I12_id
ZQTNQVWKHCQYLQ-UHFFFAOYSA-N	ZQTNQVWKHCQYLQ	CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1	CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1	Dronedarone	['Dronedarone', '141626-36-0', 'Multaq', 'SR 33589', 'Dronedarone [INN]', 'SR 33589B', 'UNII-JQZ1L091Y2', 'SR33589', 'N-(2-Butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide', 'Dronedarone (INN)', 'JQZ1L091Y2', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide', 'DTXSID3048653', 'CHEBI:50659', 'HSDB 7928', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide', 'SR-33589', 'CHEMBL184412', 'DTXCID6028579', 'Methanesulfonamide, N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-', 'Methanesulfonamide, N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]-', 'N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide', 'NCGC00188863-01', 'DRONEDARONE (MART.)', 'DRONEDARONE [MART.]', 'N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)methanesulfonamide', 'N-(2-BUTYL-3-(4-(3-(DIBUTYLAMINO)PROPROXY)BENZOYL)BENZOFURAN-5-YL)METHANESULFONAMIDE', 'N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide', 'CAS-141626-36-0', 'DRONEDARONE BASE', 'Dronedarone [INN:BAN]', 'dronedaronum', 'Dronedarona', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-1-benzofuran-5-yl)methanesulfonamide', 'N,N-Dibutyl-3-', 'DRONEDARONE [MI]', 'DRONEDARONE [VANDF]', 'DRONEDARONE [WHO-DD]', 'SCHEMBL110363', 'DRONEDARONE [EMA EPAR]', 'GTPL7465', 'ZQTNQVWKHCQYLQ-UHFFFAOYSA-N', 'HMS3749G19', 'BCP21326', 'EX-A7762', 'HY-A0016', 'Tox21_113008', 'BDBM50151864', 's5787', 'AKOS005145680', 'Tox21_113008_1', 'AC-5012', 'CS-0384', 'DB04855', 'NCGC00188863-02', 'NCGC00188863-10', 'AS-80328', 'FT-0651916', 'NS00024592', 'D02537', 'EN300-304885', 'AB01566893_01', 'A807786', 'L001445', 'Q408637', 'J-520428', 'Multaq; SR-33589; SR33589; SR 33589; SR-33589B', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl) methanesulfonamide', 'N-[2-butyl-3-(p-{3-(dibutylamino)propoxy} benzoyl)-5-benzofuranyl]methanesulfonamide', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]benzofuran-5-yl]methanesulfonamide;Dronedarone', 'MFCD00910331', 'STL451011', 'n-[2-butyl-3-({4-[3-(dibutylamino)propoxy]phenyl}carbonyl)-1-benzofuran-5-yl]methanesulfonamide', 'Dronedarone', 'Dronedarone', '141626-36-0']	556.297094	5.613430000000006	both	mcebio	pluskal_mce_1D2_I12_id
CZFFBEXEKNGXKS-UHFFFAOYSA-N	CZFFBEXEKNGXKS	Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1	Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1	Raltegravir	['Raltegravir', '518048-05-0', 'Isentress', 'MK-0518', 'Raltegravir (MK-0518)', 'MK0518', 'raltegravirum', 'Raltegravir (INN)', 'UNII-22VKV8053U', 'MK 0518', 'DTXSID2048660', 'N-(2-(4-((4-fluorobenzyl)carbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'HSDB 8124', '22VKV8053U', 'N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'DTXCID5028586', 'CHEBI:82960', '518048-05-0 (free)', '4-Pyrimidinecarboxamide, N-((4-fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-', 'N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'NCGC00184997-01', 'RALTEGRAVIR [INN]', 'RALTEGRAVIR (MART.)', 'RALTEGRAVIR [MART.]', 'Isentress(TM)', 'N-(4-FLUOROBENZYL)-5-HYDROXY-1-METHYL-2-(1-METHYL-1-(((5-METHYL-1,3,4-OXADIAZOL-2-YL)CARBONYL)AMINO)ETHYL)-6-OXO-1,6-DIHYDROPYRIMIDINE-4-CARBOXAMIDE', 'N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'CAS-518048-05-0', 'Raltegravir [USAN:INN]', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'RLT', 'Raltegravir- Bio-X', 'RALTEGRAVIR [MI]', 'N-[1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'Raltegravir; MK-0518', 'K-0518', 'RALTEGRAVIR [VANDF]', 'hydropyrimidine-4-carboxamide', 'SCHEMBL51817', 'RALTEGRAVIR [WHO-DD]', 'MLS006011985', 'SCHEMBL996804', 'RALTEGRAVIR [EMA EPAR]', 'CHEMBL254316', 'SCHEMBL2112870', 'BDBM25351', 'GTPL11571', 'J05AX08', 'CZFFBEXEKNGXKS-UHFFFAOYSA-N', 'BCPP000093', 'HMS3655B09', 'BCP01394', 'EX-A2147', 'Tox21_113019', 'MFCD10698872', 'NSC762522', 's2005', 'AKOS015902444', 'AKOS025149884', 'AKOS032960305', 'Tox21_113019_1', 'AC-5261', 'CCG-269170', 'DB06817', 'NSC-762522', 'PB13312', 'SB20935', 'NCGC00274066-01', 'NCGC00274066-05', 'AS-16992', 'BR164312', 'HY-10353', 'SMR003601806', 'FT-0649660', 'NS00015450', 'SW220138-1', 'A25486', 'D06676', 'EN300-120882', 'yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'AB01566833_01', 'A828788', 'Q421552', 'BRD-K05658747-237-01-1', '[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-', 'N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-', 'Z1532717445', '(Z)-N-(2-(4-(((4-Fluorophenyl)(methyl)amino)(hydroxy)methylene)-1-methyl-5,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'MK-0518;N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxamide Potassium Salt', 'N-(2-(4-(4-fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1, 6-dihydropyrimidin-2-yl)propan-2-yl) -5-methyl-1,3,4-oxadiazole-2- carboxamide', 'N-(2-(4-(4-FLUOROBENZYLCARBAMOYL)-5-HYDROXY-1-METHYL-6-OXO-1,6- DIHYDROPYRIMIDIN-2-YL)PROPAN-2-YL)-5-METHYL-1,3,4-OXADIAZOLE-2-CARBOXAMIDE', 'N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-OH-1-Me-6-oxo-pyrimidin-2-yl)propan-2-yl)-5-Me-1,3,4-oxadiazole-2-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di', 'N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'N-(4-Fluorobenzyl)-5-Hydroxy-1-Methyl-2-(1-Methyl-1-{[(5-Methyl-1,3,4-Oxadiazol-2-Yl)carbonyl]amino}ethyl)-6-Oxo-1,6-Dihydropyrimidine-4-Carboxamide', 'Raltegravir - MK-0518', 'MK-0518;MK 0518;MK0518', 'Raltegravir', 'Raltegravir', '518048-05-0']	444.155746	1.0754499999999994	both	mcebio	pluskal_mce_1D2_I12_id
PZZRDJXEMZMZFD-BWYUNELBSA-N	PZZRDJXEMZMZFD	O=c1c(OC2OCC(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Reynoutrin	['Reynoutrin', '549-32-6', 'Quercetin 3-O-beta-D-xylopyranoside', 'CHEBI:69456', 'quercetin-3-o-beta-d-xylopyranoside', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'CHEMBL488198', 'SCHEMBL6759025', 'GLXC-14516', 'HY-N1354', 'AKOS037515182', 'MS-27768', 'CS-0016762', 'Q27137793', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-xylopyranoside', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-{[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}CHROMEN-4-ONE', 'Reinutrin', 'Quercetin 3-O-beta-xyloside', 'Quercetin-3-D-xyloside; Reinutrin', 'Reynoutrin', 'Reynoutrin', '549-32-6']	434.084911	-2.1204	both	mcebio	pluskal_mce_1D2_I12_id
GZYPWOGIYAIIPV-JBDTYSNRSA-N	GZYPWOGIYAIIPV	CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Ginsenoside rb1	['Ginsenoside rb1', '41753-43-9', 'Gynosaponin C', 'Gypenoside III', 'Sanchinoside E1', 'Arasaponin E1', 'Panax saponin E', 'Pseudoginsenoside D', 'ginsenoside-Rb1', 'Panaxsaponin E', 'Panaxoside Rb1', 'Sanchinoside Rb1', 'Notoginsenoside Rb1', 'GS-Rb1', '(20S)-ginsenoside Rb1', 'UNII-7413S0WMH6', 'GSRb1', 'CHEBI:67989', '7413S0WMH6', 'GRb 1', 'EINECS 255-532-8', '20(S)-ginsenoside Rb1', 'NSC 310103', 'CHEMBL501515', '2-O-beta-Glucopyranosyl-(3beta,12beta)-20-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside', 'MFCD00133367', 'NSC-310103', 'GINSENOSIDE RB1 (USP-RS)', 'GINSENOSIDE RB1 [USP-RS]', 'GinsenosideRb1', '2-O-beta-Glucopyranosyl-(3beta,12beta)-20-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl-beta-D-glucopyranoside', 'beta-D-Glucopyranoside, (3-beta,12-beta)-20-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-', '(3beta,12beta)-20-((6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '(3beta,12beta)-20-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '(3beta,12beta)-20-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '(3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '3beta-(beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy)-20-(beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy)dammar-24-en-12beta-ol', '3beta-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]-20-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]dammar-24-en-12beta-ol', 'Ginsenoside Rb1 - 94%', 'BIDD:ER0108', 'GINSENOSIDE RB1 [WHO-DD]', 'DTXSID401316929', 'HMS3885O12', 'EX-A6786', 'HY-N0039', 'BDBM50317541', 's3924', 'AKOS025311537', 'CCG-270640', 'CS-3829', 'DB06749', 'NCGC00347398-02', 'NCGC00347398-04', '1ST40041', 'BS-32417', 'LS-71528', 'XG164977', '13 - Ginseng supplement chemical analysis', 'C20713', 'Q-100470', 'Ginsenoside Rb1, primary pharmaceutical reference standard', 'Ginsenoside Rb1, European Pharmacopoeia (EP) Reference Standard', 'GINSENOSIDE RB1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG)', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-20-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-', 'beta-D-GLUCOPYRANOSIDE, (3beta,12beta)-20-((6-O-beta-D-GLUCOPYRANOSYL-beta-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-beta-D-GLUCOPYRANOSYL-', 'GINSENOSIDE RB1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]', 'Gypenoside  cento', 'Ginsenoside rb1', 'Ginsenoside Rb1', '41753-43-9']	1108.602939	-2.202599999999981	both	mcebio	pluskal_mce_1D2_I12_id
KYWSCMDFVARMPN-LCSVLAELSA-N	KYWSCMDFVARMPN	CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	Saikosaponin D	['Saikosaponin D', '20874-52-6', 'beta-D-Galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-', 'UR635J3F00', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'Saikosaponins', 'Saikosaponin D from Bupleurum falcatnum', 'SCHEMBL929710', 'UNII-UR635J3F00', 'CHEMBL3613719', 'DTXSID301317467', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[hydroxy-(hydroxymethyl)-hexamethyl-[?]yl]oxy-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', 'HY-N0250', 'MFCD09028095', 's5454', 'AKOS016034270', 'CCG-270465', 'CS-0008281', 'Q-100262', 'Q27291219', '.BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.,16.ALPHA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL 6-DEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL-', 'beta-D-Galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl', 'Saikosaponin D', 'Saikosaponin D', '20874-52-6']	780.465992	1.7769000000000017	both	mcebio	pluskal_mce_1D2_I12_id
XSEUMFJMFFMCIU-UHFFFAOYSA-N	XSEUMFJMFFMCIU	CCCCN=C(N)N=C(N)N	CCCCN=C(N)N=C(N)N	Buformin	"['Buformin', '1-Butylbiguanide', 'Buformine', 'Butylbiguanide', 'Butyldiguanide', '692-13-7', 'Butformin', 'Butylbiguanidum', 'Glybigid', '1-Butyldiguanide', 'Imidodicarbonimidic diamide, N-butyl-', 'Adebit', 'W 37', 'BIGUANIDE, 1-BUTYL-', 'Biforon', 'Diabrin', 'Panformin', 'Sindiatil', 'Andere', 'Buformine HCl', 'DBV', 'N-butylimidodicarbonimidic diamide', 'DBV hydrochloride', 'H 224', 'Imidodicarbonimidicdiamide, N-butyl-', 'Butyl guanylguanidine', 'Buformin-d9 Hydrochloride', 'CHEBI:3209', '692-13-7 (free base)', 'Glybigidum', 'DTXSID6046420', 'Butylbiguanide hydrochloride', 'N-Butylbiguanide', 'W2115E9C7B', 'NCGC00164533-01', 'NCGC00164533-02', 'Buformine [INN-French]', 'Buforminum [INN-Latin]', 'Buformina [INN-Spanish]', 'DTXCID4026420', 'Buforminum', 'Buformina', 'Buformin [USAN:INN]', 'n-Butylbiguanidine', 'CAS-692-13-7', 'NSC113665', 'SB 103', 'EINECS 211-726-4', 'BRN 0607037', 'Butylbiguanid', 'UNII-W2115E9C7B', 'N1-Butylbiguanide', 'N,n-butylbiguanide', '1-n-butylbiguanide', '2-butyl-1-(diaminomethylene)guanidine', '2-butyl-1-(diaminomethylidene)guanidine', 'BUFORMIN [USAN]', 'Buformin (USAN/INN)', 'BUFORMIN [INN]', 'BUFORMIN [MI]', 'BUFORMIN [MART.]', 'BUFORMIN [WHO-DD]', 'SCHEMBL27451', '4-04-00-00582 (Beilstein Handbook Reference)', 'CHEMBL39736', 'SCHEMBL15762988', '1-butyl-3-carbamimidoyl-guanidine', 'Biguanide, 1-butyl-, hydrochloride', 'HY-B2099', 'Tox21_112164', 'N-Butyldicarbonimido/ic diamide/imido', 'STL484281', 'AKOS003382834', 'AKOS006228752', 'Tox21_112164_1', 'DB04830', 'N-butyl-1-carbamimidamidomethanimidamide', 'NCGC00186641-01', '2-butyl-1-(diaminomethylidene)-guanidine', 'W-37', 'CS-0017529', 'NS00005607', 'C07674', 'D00595', 'EN300-6889932', 'Q715104', 'SR-01000944701', 'SR-01000944701-1', '1190-53-0', 'Buformin (hydrochloride)', 'buformin hydrochloride', 'Buformin HCl', 'N-butyl biguanide hydrochloride', 'Silubin', '1-Butylbiguanide hydrochloride', 'Butyl-biguanidehydrochloride', 'Buformin hydrochloride [JAN]', '15537-73-2', 'N-butylimidodicarbonimidic diamide hydrochloride', '2-butyl-1-(diaminomethylidene)guanidine;hydrochloride', 'MFCD00045591', 'NSC-113665', 'NSC-528218', '1-Butyl-3-carbamimidoyl-guanidine hydrochloride', 'D947SXO87P', '1-butyl-3-carbamimidoylguanidine;hydrochloride', 'W37', 'Butyl-biguanide hydrochloride', 'N-butyl-1-carbamimidamidomethanimidamide hydrochloride', 'Dibetos-B (TN)', 'Imidodicarbonimidicdiamide, N-butyl-, hydrochloride (1:1)', 'Buformin hydrochloride (JP17)', '1-n-Butylbiguanide hydrochloride', 'HY-B2099A', 'DTXSID50922844', 'Imidodicarbonimidic diamide, N-butyl-, hydrochloride (1:1)', 'BUFORMIN HYDROCHLORIDE [MI]', 'ALBB-023188', '2-Pyrrolidin-1-ylmethyl-acrylicacid', 'EINECS 239-587-5', 'NSC528218', 'AKOS005256824', 'BUFORMIN HYDROCHLORIDE [WHO-DD]', 'AS-11601', 'DB-041440', 'B6007', 'CS-0106137', 'FT-0633441', 'D02206', 'EN300-123753', 'A910589', 'Imidodicarbonimidic diamide, N-butyl-, hydrochloride', 'J-004063', 'Buformin hydrochloride 100 microg/mL in Acetonitrile', 'Q27276263', 'imidodicarbonimidic diamide, N-butyl-, monohydrochloride', 'Z1691545036', 'N-Butyltriimidodicarbonic diamide--hydrogen chloride (1/1)', ""N'-butyl-1-[(diaminomethylidene)amino]methanimidamide hydrochloride"", '1-Butylbiguanide (hydrochloride)', 'Buformin', 'Buformin (hydrochloride)', '1190-53-0']"	157.132745	-0.6253999999999984	positive	mcebio	pluskal_mce_1D2_I12_id
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N	ZAVGJDAFCZAWSZ	O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	HYDROXYFASUDIL	['HYDROXYFASUDIL', '105628-72-6', 'Hydroxy-Fasudil', 'HA-1100', '1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine', '5-((1,4-Diazepan-1-yl)sulfonyl)isoquinolin-1(2H)-one', '5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one', 'FASUDIL IMPURITY 5', 'EYH4AU7P63', '5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one', 'CHEMBL1233300', 'HA 1100', 'HYDROXYFASUDIL;5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one', '5-[(1,4-Diazepan-1-yl)sulfonyl]isoquinolin-1(2H)-one', '2erz', '2etk', 'Hydroxyfasudil free base', 'Hydroxyfasudil free base?', 'UNII-EYH4AU7P63', 'Hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-1H-1,4-diazepine', 'Hydroxyfasudil; HA-1100', 'SCHEMBL123699', 'BDBM14031', 'DTXSID00147222', 'BCP29679', 'EX-A1499', 'BDBM50027431', 'MFCD01752417', 'NSC800768', 'AKOS015901259', 'CS-1599', 'DB04707', 'NSC-800768', '1H-1,4-Diazepine, hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-', 'SMP2_000084', 'NCGC00161406-01', 'NCGC00161406-02', 'NCGC00390704-02', 'AC-36853', 'AS-73041', 'HY-13911', 'SY345499', 'NS00071000', '5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol', 'A903986', '5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1(2H)-one', 'BRD-K77793136-003-01-4', 'BRD-K77793136-003-02-2', 'Q27095449', '5-(1,4-DIAZEPAN-1-YLSULFONYL)-1(2H)-ISOQUINOLINONE', '1(2H)-ISOQUINOLINONE, 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL)-', '1-[(1,2-Dihydro-1-oxo-5-isoquinolinyl)sulfonyl]hexahydr o-1H-1,4-diazepine hydrochloride', 'DB-005654', 'FT-0660315', '155558-32-0', 'Hydroxyfasudil (hydrochloride)', 'Hydroxyfasudil Hydrochloride', 'HA 1100 hydrochloride', 'Hydroxyfasudil HCl', 'Hydroxy Fasudil Hydrochloride', 'HA-1100 hydrochloride;HA 1100 hydrochloride;HA1100 hydrochloride', '5-((1,4-Diazepan-1-yl)sulfonyl)isoquinolin-1(2H)-one hydrochloride', '5-[(1,4-Diazepan-1-yl)sulfonyl]isoquinolin-1(2H)-one Hydrochloride', 'Hydroxyfasudil (HA-1100) HCl', 'HA-1100 hydrochloride', 'HA-1100*hydrochloride', 'HydroxyfasudilHydrochloride', 'HA-1100 (hydrochloride)', 'C14H17N3O3S.HCl', 'SCHEMBL1845381', 'SCHEMBL16499912', 'DTXSID20463911', '1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine Hydrochloride', 'BCP11069', 'FD5036', 'HB2293', 'HY-13911A', 'MFCD06411567', 'AKOS024457085', '155558-32-0 (HCl salt)', 'CS-1600', 'AC-35464', 'BS-15717', 'DB-064093', 'FT-0669631', 'H1745', 'A857915', 'SR-00000002171', 'J-009205', 'SR-00000002171-1', 'Hydroxyfasudil hydrochloride hydrate, >=98% (HPLC), solid', '5-((1,4-diazepan-1-yl)sulfonyl)isoquinolin-1-ol hydrochloride', '1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine monohydrochloride', '5-(1,4-diazepan-1-ylsulfonyl)-2h-isoquinolin-1-one hydrochloride', '5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride', '1-[(1,2-Dihydro-1-oxo-5-isoquinolin yl)sulfonyl]hexahydro-1H-1,4-diazepine hydrochloride', '1-[(1,2-Dihydro-1-oxo-5-isoquinolinyl)sulfonyl]hexahydro-1H-1,4-diazepine hydrochloride', 'HA-1100 hydrochloride; HA 1100 hydrochloride; HA1100 hydrochloride', 'HYDROXYFASUDIL', 'Hydroxyfasudil (hydrochloride)', '155558-32-0']	307.099062	0.8755599999999997	positive	mcebio	pluskal_mce_1D2_I13_id
YQYFEGTYCUQBEI-UHFFFAOYSA-N	YQYFEGTYCUQBEI	O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1	O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1	Elubrixin	"['Elubrixin', '688763-64-6', 'Elubrixin free base', 'SB-656933', 'SB-656933-AAF', 'Elubrixin [USAN]', 'MW2AIJ8USP', 'SB656933', 'CHEMBL2178579', 'Elubrixin (USAN)', '688763-64-6 (free base)', '1-(4-chloro-2-hydroxy-3-(piperazin-1-ylsulfonyl)phenyl)-3-(2-chloro-3-fluorophenyl)urea', '1-(2-chloro-3-fluorophenyl)-3-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)urea', 'UNII-MW2AIJ8USP', 'Elubrixin [USAN:INN]', 'elubirixin', 'ELUBRIXIN [INN]', 'ELUBRIXIN [WHO-DD]', 'GTPL8499', 'SCHEMBL1562280', 'DTXSID60218962', 'BDBM50398333', 'HY-18263A', 'AKOS040733091', 'DB12135', 'SB 656933', 'CS-0016571', 'NS00072300', 'D10332', 'Q27077175', '3-(2-chloro-3-fluorophenyl)-1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)urea', ""UREA, N-(2-CHLORO-3-FLUOROPHENYL)-N'-(4-CHLORO-2-HYDROXY-3-(1- PIPERAZINYLSULFONYL)PHENYL)-"", '960495-43-6', 'Elubrixin (tosylate)', 'Elubrixin tosylate', 'Elubrixin tosylate [USAN]', 'SB-656933-AAA', 'UNII-13FVR7WD4P', 'Elubrixin tosilate', '13FVR7WD4P', 'SB-656933 (tosylate)', ""Urea, N-(2-chloro-3-fluorophenyl)-N'-(4-chloro-2-hydroxy-3-(1- piperazinylsulfonyl)phenyl)-, 4-methylbenzenesulfonate (1:1)"", 'Elubrixin tosylate (USAN)', ""N-[4-Chloro-2-hydroxy-3-[(piperazin-1-yl)sulfonyl]phenyl]-N'-(2-chloro-3-fluorophenyl)urea p-toluenesulfonate"", 'SCHEMBL1663270', 'CHEMBL3039524', 'DTXSID60242106', 'ELUBRIXIN TOSILATE [WHO-DD]', 'HY-18263C', 'MS-30886', 'CS-0087552', 'D10420', 'Q27251514', 'Elubrixin', 'Elubrixin (tosylate)', '960495-43-6']"	462.03316	1.74436	both	mcebio	pluskal_mce_1D2_I13_id
GKDRMWXFWHEQQT-UHFFFAOYSA-N	GKDRMWXFWHEQQT	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	Fostamatinib	['Fostamatinib', '901119-35-5', 'R788', 'Fostamatinib (R788)', 'Tavlesse', 'R788 compound', 'Tavalisse', 'R-935788 Free acid', 'Fostamatinib(R788)', 'R-788 Free acid', 'R935788 FREE ACID', 'R788 FREE ACID', 'R 788', 'R-788', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'UNII-SQ8A3S5101', 'R 788 compound', 'Fostamatinib [USAN]', 'SQ8A3S5101', 'R7935788', 'Fostamatinib (USAN)', '2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-', '(6-((5-FLUORO-2-((3,4,5-TRIMETHOXYPHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-PYRIDO(3,2-B)(1,4)OXAZIN-4-YL)METHYL DIHYDROGEN PHOSPHATE', '[6-({5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}amino)-2,2-Dimethyl-3-Oxo-2,3-Dihydro-4h-Pyrido[3,2-B][1,4]oxazin-4-Yl]methyl Dihydrogen Phosphate', 'Fostamatinib [USAN:INN]', 'fostamatinibum', 'R-935788', '2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-', 'R788 (Fostamatinib)', 'FOSTAMATINIB [MI]', 'FOSTAMATINIB [INN]', 'FOSTAMATINIB [WHO-DD]', 'GTPL7796', 'SCHEMBL1201371', 'CHEMBL2103830', 'EX-A108', 'GKDRMWXFWHEQQT-UHFFFAOYSA-N', 'BCPP000226', 'DTXSID401009170', 'HMS3651H09', 'BCP01871', 'BDBM50431381', 'HY-13038A', 'MFCD16628163', 'NSC800102', 's2625', 'AKOS025404920', 'AM81257', 'BCP9000704', 'CCG-270128', 'DB12010', 'NSC-800102', 'PB25570', 'NCGC00346622-01', 'NCGC00346622-02', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxo-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'AC-30126', 'AS-56399', 'FT-0699180', 'NS00072506', 'SW219234-1', 'D09347', 'A857764', 'EN300-20332957', 'J-517972', 'Q5473550', 'Z2235801948', 'R788;R7935788;R 788;R 7935788;R-788;R-7935788', '(6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl dihydrogen phosphate', '(6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-3-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)methyl dihydrogen phosphate', '[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[2,3-e][1,4]oxazin-4-yl]methyl dihydrogen phosphate', '{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxy}phosphonic acid', '2RC', '6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-2h-pyrido(3,2-b)-1,4-oxazi n-3(4h)-one', '6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'R 788; 6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', '914295-16-2', 'Fostamatinib (disodium hexahydrate)', 'HY-13038B', 'R788 (disodium hexahydrate)', 'Fostamatinib', 'Fostamatinib (disodium hexahydrate)', '914295-16-2']	580.148291	-0.6581899999999985	both	mcebio	pluskal_mce_1D2_I13_id
LQOLIRLGBULYKD-JKIFEVAISA-N	LQOLIRLGBULYKD	Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1	Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2ccccc2Cl)no1	cloxacillin	['cloxacillin', '61-72-3', 'Cloxacillinum', 'Cloxacilline', 'Cloxacilina', 'Methocillin S', 'Syntarpen', 'Chloroxacillin', 'Clossacillina', 'Cloxacillin sodium', 'Tegopen', 'BRL 1621', 'Methylchlorphenylisoxazoryl-penicillin', 'Cloxapen', 'Cloxacilina [INN-Spanish]', 'Cloxacilline [INN-French]', 'Cloxacillinum [INN-Latin]', 'MCIPC', 'Clossacillina [DCIT]', '(3-(o-Chlorophenyl)-5-methyl-4-isoxazolyl)penicillin', 'CHEBI:49566', 'HSDB 3042', 'UNII-O6X5QGC2VB', 'O6X5QGC2VB', 'EINECS 200-514-7', '6-(3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid', 'Cloxacillin (INN)', '(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6-(((3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'CHEMBL891', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(O-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-', 'DTXSID5022853', 'BRL1621', '(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CLOXACILLIN [INN]', 'Cloxacilina (INN-Spanish)', 'Cloxacilline (INN-French)', 'Cloxacillinum (INN-Latin)', 'Cloxacillin [INN:BAN]', 'CLOXACILLIN (MART.)', 'CLOXACILLIN [MART.]', '(2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(o-chlorophenyl)-S-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-', 'Spectrum 001345', 'Tegopen (sodium monohydrate)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'Orbenin (TN)', 'cloxacillina', 'P-25 (sodium monohydrate)', 'CloxacillinNa', 'Cloxapen (sodium monohydrate)', 'BRL-1621 (sodium monohydrate)', '(2S,5R,6R)-6-(((3-(2-chlorophenyl)-5-methylisoxazol-4-yl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-(3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Cloxacillin ,(S)', 'cloxacillinum natricum', 'Spectrum_001345', 'Cloxacillin, Antibiotic for Culture Media Use Only', 'CLOXACILLIN [MI]', 'Prestwick0_000186', 'Prestwick1_000186', 'Prestwick2_000186', 'Prestwick3_000186', 'Spectrum2_001143', 'Spectrum3_000360', 'Spectrum4_000296', 'Spectrum5_000783', 'CLOXACILLIN [HSDB]', 'Epitope ID:120363', 'CLOXACILLIN [VANDF]', 'SCHEMBL2953', 'BSPBio_000111', 'BSPBio_002059', 'CLOXACILLIN [WHO-DD]', 'KBioGR_000852', 'KBioSS_001825', 'DivK1c_000736', 'SPBio_001065', 'SPBio_002032', 'BPBio1_000123', 'DTXCID502853', 'GTPL11126', 'HY-B0466A', 'KBio1_000736', 'KBio2_001825', 'KBio2_004393', 'KBio2_006961', 'KBio3_001279', 'J01CF02', 'NINDS_000736', 'BCP24144', 'BDBM50022788', 'DB01147', 'IDI1_000736', '(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'SBI-0051319.P003', 'Cloxacillin 1000 microg/mL in Acetonitrile', 'CS-0028411', 'NS00000114', 'C06923', 'D07733', 'EN300-708784', 'Q422219', 'W-105105', 'BRD-K01244426-236-05-5', 'BRD-K01244426-236-08-9', 'OXACILLIN SODIUM MONOHYDRATE IMPURITY E [EP IMPURITY]', '6-(3-o-Chlorophenyl-5-methylisoxazol-4-ylamido) penicillanic acid', '6-(3-o-Chlorophenyl-5-methylisoxazol-4-ylamido)penicillanic acid', '(2S,5R,6R)-6-(3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carbonyl]-amino}-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '2,2-dimethyl-6beta-(((5-methyl-3-(2-chlorophenyl)isoxazol-4-yl)carbonyl)amino)penam-3alpha-carboxylic acid', '6-{[3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carbonyl]-amino}-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '7081-44-9', 'Cloxacillin (sodium monohydrate)', 'CLOXACILLIN SODIUM MONOHYDRATE', 'Bactopen', 'Sodium cloxacillin monohydrate', 'Orbenin', 'cloxacillin sodium hydrate', 'Ekvacillin', 'Latocillin', 'Cloxypen', 'Methocillin-s', 'Cloxacillin sodium salt monohydrate', 'Cloxacillin (as sodium)', 'BRL-1621', 'P-25', '65LCB00B4Y', 'CHEBI:34978', 'sodium (2S,5R,6R)-6-(3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'sodium;(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate', 'Cloxacillin (sodium)', 'Monosodium (2S,5R,6R)-6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate monohydrate', 'Staphobristol-250', 'Orbenin sodium hydrate', 'Cloxacap', 'Prostaphlin-A monohydrate', 'BRL-1621 sodium salt monohydrate', '642-78-4', 'UNII-65LCB00B4Y', 'Cloxacillin nataarium-1-wasser', 'Cloxapen (TN)', 'Monosodium (2S,5R,6R)-6-[3-(O-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate monohydrate', 'Tegopen (TN)', 'Cloxacillin sodium [USAN:USP:JAN]', 'Cloxacillin sodium (USP)', 'SCHEMBL41012', 'CHEMBL1200388', 'CLOXACILLIN SODIUM [USAN]', 'DTXSID60110018', 'CLOXACILLIN SODIUM [VANDF]', 'BCP13532', 'CLOXACILLIN SODIUM [USP-RS]', 'CLOXACILLIN SODIUM [WHO-DD]', 'CLOXACILLIN SODIUM [WHO-IP]', 'Cloxacillin sodium hydrate (JP17)', 'HY-B0466', 'MFCD00150735', 's2564', 'AKOS015896310', 'AKOS015962898', 'AC-7623', 'CCG-269503', 'CLOXACILLIN SODIUM [GREEN BOOK]', 'CLOXACILLIN SODIUM [ORANGE BOOK]', 'CLOXACILLIN SODIUM HYDRATE [JAN]', 'CLOXACILLIN SODIUM [EP MONOGRAPH]', 'CLOXACILLIN SODIUM [USP IMPURITY]', '1,3-DICHLORO-7-BROMOISOQUINOLINE', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-, sodium salt, monohydrate', 'AS-60182', 'CLOXACILLIN SODIUM [USP MONOGRAPH]', 'D02231', 'EN300-122617', 'AB01568256_01', 'CLOXACILLIN SODIUM SALT MONOHYDRATE [MI]', 'Q-200886', 'Q27116347', 'Z1544404032', 'Cloxacillin sodium, Antibiotic for Culture Media Use Only', 'Cloxacillin sodium, European Pharmacopoeia (EP) Reference Standard', 'Cloxacillin sodium salt monohydrate, beta-lactamase-resistant antibiotic', 'Cloxacillin sodium salt monohydrate, VETRANAL(TM), analytical standard', 'Cloxacillin sodium, United States Pharmacopeia (USP) Reference Standard', 'Cloxacillin Sodium, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((3-(2-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, MONOHYDRATE, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((3-(2-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, SODIUM SALT, HYDRATE (1:1:1), (2S,5R,6R)-', 'sodium (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate hydrate', 'cloxacillin', 'Cloxacillin (sodium monohydrate)', '7081-44-9']	435.065569	2.05928	negative	mcebio	pluskal_mce_1D2_I13_id
JLFMYEAXZNPWBK-REWPJTCUSA-N	JLFMYEAXZNPWBK	O=C1NCN(c2ccccc2)C12CCN(C1CCC3CCCc4c3c1ccc4)CC2	O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4c3c1ccc4)CC2	280783-56-4	['280783-56-4', 'Ro64-6198', 'Ro 64-6198', '8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', 'Ro-64-6198', 'CHEMBL2088034', '1,3,8-Triazaspiro[4.5]decan-4-one, 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-', 'Ro-646198', 'ND1251', '1,3,8-Triazaspiro(4.5)decan-4-one, 8-((1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl)-1-phenyl-', '8-((1S,3aS)-2,3,3a,4,5,6-Hexahydro-1H-phenalen-1-yl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one', 'HKN6H9XXS6', 'GTPL1684', 'SCHEMBL2240259', 'DTXSID901018435', 'BDBM50420802', 'Ro646198', 'AKOS040742563', 'HY-12844', 'MS-26840', 'CS-0012712', 'G13273', 'Q7339209', '8-(2,3,3a,4,5,6-hexahydro-1H-phenylen-1-yl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one', '(1S,3aS)-8-(2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one', '280783-56-4', 'Ro 64-6198', '280783-56-4']	401.246713	3.825160000000003	positive	mcebio	pluskal_mce_1D2_I13_id
STJLVHWMYQXCPB-UHFFFAOYSA-N	STJLVHWMYQXCPB	CCCC1COC(Cn2cncn2)(c2c(Cl)cc(Cl)cc2)O1	CCCC1COC(Cn2cncn2)(c2c(Cl)cc(Cl)cc2)O1	PROPICONAZOLE	"['PROPICONAZOLE', '60207-90-1', 'Tilt', 'Propiconazol', 'Banner', 'Desmel', 'Orbit', 'Proconazole', 'CGA-64250', '1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole', 'CGD 92710F', '1-((2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole', '1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole', '142KW8TBSR', 'CHEBI:8489', 'CHEMBL560579', 'DTXSID8024280', 'Propiconazole 1000 microg/mL in Acetone', 'Bamper', 'Propiconazole 10 microg/mL in Cyclohexane', 'Propiconazole 10 microg/mL in Acetonitrile', 'Propiconazole 100 microg/mL in Cyclohexane', 'Propiconazole 100 microg/mL in Acetonitrile', '1-(2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-ylmethyl)-1H-1,2,4-triazole', '1-[[2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole', '1H-1,2,4-Triazole, 1-((2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl)methyl)-', '1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-', 'DTXCID204280', 'Propimax', 'Wocosin', 'Bumper', 'Caswell No. 323EE', 'Propiconazole [BSI:ISO]', '(+-)-1-[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl-methyl]-1H-1,2,4-triazole', 'CAS-60207-90-1', 'HSDB 6731', 'Aidol SW 900', 'EINECS 262-104-4', 'UNII-142KW8TBSR', 'EPA Pesticide Chemical Code 122101', 'BRN 0841361', 'Propiconizole', 'Propyconazol', '1-[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-ylmethyl]-1H-1,2,4-triazole', '120523-07-1', 'Tilt(TM)', 'PROPICONAZOLE [MI]', 'PROPICONAZOLE [ISO]', 'S 2140', 'PROPICONAZOLE [HSDB]', 'Oprea1_008846', 'Oprea1_352194', 'SCHEMBL21081', '5-26-01-00205 (Beilstein Handbook Reference)', 'MLS000525333', 'Propiconazole, analytical standard', 'HMS1607I03', 'HMS2351B22', 'AMY22475', 'HY-B0847', 'Tox21_201469', 'Tox21_300859', 'BDBM50295562', 'MFCD00055299', 'STL563469', '2-(2,4-dichlorophenyl)-4-propyl-2-(1,2,4-triazolylmethyl)-1,3-dioxolane', 'AKOS000582963', 'AKOS021983464', '1-(2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl)methyl-1H-1,2,4-triazole', 'NCGC00163741-01', 'NCGC00163741-02', 'NCGC00163741-03', 'NCGC00163741-04', 'NCGC00163741-05', 'NCGC00163741-06', 'NCGC00163741-07', 'NCGC00254762-01', 'NCGC00259020-01', '1ST21171', '75881-82-2', 'AS-12670', 'SMR000122207', 'DB-053556', '-dioxolan-2-yl)methyl)-1H-1,2,4-triazole', 'CS-0012861', 'NS00000220', 'P2033', '1-((2-(2,4-dichlorophenyl)-4-propyl-1,3', 'EN300-719199', 'S-2140', 'Propiconazole, PESTANAL(R), analytical standard', 'A832641', 'Q414357', 'W-105271', '""1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-tr', '1-([2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl)-1H-1,2,4-triazole #', '1-[2-(2,4-Dichloro-phenyl)-4-propyl-[1,3]dioxolan-2-ylmethyl]-1H-[1,2,4]triazole', '1H-1,2,4-Triazole-1-((2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl)methyl', '(+/-)-1H-1,2,4-TRIAZOLE, 1-((2-(2,4-DICHLOROPHENYL)-4-PROPYL-1,3-DIOXOLAN-2-YL)METHYL)-', '1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;1-((2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole', '1H-1,2,4-Triazole, 1-[[(2R,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-, rel-', 'FT-0630720', 'PROPICONAZOLE', 'Propiconazole', '60207-90-1']"	341.069782	3.598690000000002	positive	mcebio	pluskal_mce_1D2_I13_id
OREAFAJWWJHCOT-UHFFFAOYSA-N	OREAFAJWWJHCOT	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)O)C(=O)O	DIMETHYLMALONIC ACID	['DIMETHYLMALONIC ACID', '595-46-0', '2,2-Dimethylmalonic acid', 'dimethylpropanedioic acid', 'Propanedioic acid, dimethyl-', '2,2-dimethylpropanedioic acid', '2,2-Propanedicarboxylic acid', 'Malonic acid, dimethyl-', 'dimethyl-malonic acid', '2,2-Dimethylmalonate', 'propanedioic acid dimethyl', '2,2-dimethyl-propanedioic acid', 'CHEMBL3360549', 'NSC-836', '55981WKX6B', 'Propanedioic acid, 2,2-dimethyl-', 'MFCD00004193', 'UNII-55981WKX6B', 'NSC 836', 'EINECS 209-867-1', 'Dimethyl malonic acid', '2,2-Propanedicarboxylate', 'DimethylmalonsA currencyure', 'Dimethylmalonic acid, 98%', 'SCHEMBL52160', 'Hydrogen 2,2-dimethylmalonate', 'NSC836', 'DTXSID5060489', 'CHEBI:111517', 'BDBM50038339', 'LMFA01170103', 'AKOS005255257', 'CS-W007894', 'HY-W007894', 'AC-22740', 'AS-12448', 'SY016494', 'DB-050524', 'AM20100452', 'D2606', 'NS00034185', 'EN300-37489', 'A832359', 'AQ-917/40386832', 'J-520371', 'Q27191232', 'F8881-3077', 'Dimethylmalonic acid, Standard for quantitative NMR, TraceCERT(R)', 'InChI=1/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9', 'MU6', 'ACT06282', '4-ACETOXY-BIPHENYL-4-CARBOXYLICACID', 'FT-0632477', 'DIMETHYLMALONIC ACID', 'Dimethylmalonic acid', '595-46-0']	132.042259	0.1817999999999998	negative	mcebio	pluskal_mce_1D2_I13_id
HQNOUCSPWAGQND-GKLNBGJFSA-N	HQNOUCSPWAGQND	CC1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O	Kaempferol 7-O-rhamnoside	"['Kaempferol 7-O-rhamnoside', '20196-89-8', 'Kaempferol-7-rhamnoside', 'Alpha-Rhamnoisorobin', 'kaempferol-7-o-alpha-l-rhamnoside', 'kaempferol-7-o-rhamnoside', '79YJI9GIF1', 'CHEMBL1289337', '3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one', '4H-1-Benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-', '4H-1-Benzopyran-4-one, 7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,5-dihydroxy-2-(4-hydroxyphenyl)-', 'UNII-79YJI9GIF1', 'Kaem-7-Rha', 'Kaempferol7-O-rhamnoside', '.ALPHA.-RHAMNOISOROBIN', 'SCHEMBL571498', 'MASSBANK PR100941', 'MASSBANK PR100942', 'MASSBANK PR101008', 'KAMPFEROL-7-O-RHAMNOSIDE', 'DTXSID60174034', 'HY-N3431', 'BDBM50331857', 'AKOS032949016', 'MS-27706', 'KAEMPFEROL 7-.ALPHA.-L-RHAMNOSIDE', 'J427.598E', 'CS-0024215', 'KAEMPFEROL-7-O-.ALPHA.-L-RHAMNOSIDE', 'E88730', 'KAEMPFEROL 7-O-.ALPHA.-L-RHAMNOPYRANOSIDE', 'Q27266794', ""3,4',5-TRIHYDROXY-7-(.ALPHA.-L-RHAMNOPYRANOSYLOXY)FLAVONE"", '3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-7-YL 6-DEOXY-.ALPHA.-L-MANNOPYRANOSIDE', '4H-1-BENZOPYRAN-4-ONE, 7-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-', '7-(.ALPHA.-L-RHAMNOPYRANOSYLOXY)-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', 'Kaempferol 7-rhamnoside', 'Kaempferol 7-O-rhamnoside', 'Kaempferol-7-O-rhamnoside', '20196-89-8']"	432.105647	-0.9750900000000008	negative	mcebio	pluskal_mce_1D2_I13_id
LMOINURANNBYCM-UHFFFAOYSA-N	LMOINURANNBYCM	CC(C)NCC(O)c1cc(O)cc(O)c1	CC(C)NCC(O)c1cc(O)cc(O)c1	metaproterenol	['metaproterenol', 'ORCIPRENALINE', '586-06-1', 'Alupent', 'Orciprenalinum', 'Orciprenalinum [INN-Latin]', 'Orciprenalina [INN-Spanish]', 'Orciprenaline [INN]', 'Prometa', '5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol', 'Orciprenaline (INN)', '(RS)-1-(3,5-Dihydroxyphenyl)-2-isopropylaminoethanol', 'CHEMBL776', 'CHEBI:6792', '5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol', '1,3-Benzenediol, 5-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-', '53QOG569E0', 'NSC-757089', 'Orciprenalina', '1,3-Benzenediol, 5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-', 'CCRIS 9017', 'SR-01000075168', 'EINECS 209-569-1', 'Orciprenaline [INN:BAN]', 'BRN 2807247', 'Orciprenalin', 'UNII-53QOG569E0', '3,5-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol', 'Spectrum_000925', 'Prestwick0_000505', 'Prestwick1_000505', 'Prestwick2_000505', 'Prestwick3_000505', 'Spectrum2_000096', 'Spectrum3_000492', 'Spectrum4_000044', 'Spectrum5_000952', 'M-3070', 'METAPROTERENOL [MI]', 'SCHEMBL4270', 'Lopac0_000734', 'BSPBio_000429', 'BSPBio_001983', 'KBioGR_000507', 'KBioSS_001405', 'DivK1c_000645', 'METAPROTERENOL [VANDF]', 'SPECTRUM1500390', 'SPBio_000052', 'SPBio_002350', 'ORCIPRENALINE [WHO-DD]', 'BPBio1_000473', 'GTPL7250', 'DTXSID8048529', 'CHEBI:83329', 'HMS502A07', 'HY-B1276A', 'KBio1_000645', 'KBio2_001405', 'KBio2_003973', 'KBio2_006541', 'KBio3_001483', 'LMOINURANNBYCM-UHFFFAOYSA-N', 'NINDS_000645', 'HMS1920L09', 'HMS2091D04', 'HMS3259J13', 'Pharmakon1600-01500390', 'Benzyl alcohol, 3,5-dihydroxy-alpha-((isopropylamino)methyl)-', 'BDBM50295572', 'CCG-38914', 'NSC757089', 'AKOS022506181', 'DB00816', 'NC00651', 'NSC 757089', 'SDCCGSBI-0050712.P005', 'IDI1_000645', 'NCGC00015655-02', 'NCGC00015655-03', 'NCGC00015655-04', 'NCGC00015655-05', 'NCGC00015655-06', 'NCGC00015655-14', 'NCGC00094718-01', 'NCGC00094718-02', 'NCGC00094718-03', 'SBI-0050712.P004', 'AB00052037', 'CS-0013668', 'NS00002953', 'C07144', 'D08300', 'EN300-142650', '1-(3,5-Dihydroxyphenyl)-2-isopropylaminoethanol', 'AB00052037_09', 'AB00052037_10', 'L000678', 'Q416473', 'SR-01000075168-1', 'SR-01000075168-4', 'BRD-A07780951-001-06-3', '5-(1-Hydroxy-2-(isopropylamino)ethyl)benzene-1,3-diol', '5-(1-Hydroxy-2-isopropylamino-ethyl)-benzene-1,3-diol', '5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol', '5-[1-Hydroxy-2-(isopropylamino)ethyl]-1,3-benzenediol #', '[2-(3,5-Dihydroxy-phenyl)-2-hydroxy-ethyl]-isopropyl-ammonium', '3,5-Dihydroxy-.alpha.-((isopropylamino)methyl)benzyl alcohol', '5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol, 6', 'Benzyl alcohol, 3,5-dihydroxy-.alpha.-((isopropylamino)methyl)-', '[2-(3,5-Dihydroxy-phenyl)-2-hydroxy-ethyl]-isopropyl-ammonium (orciprenaline)', 'TH-152', '5874-97-5', 'Metaproterenol (hemisulfate)', 'Metaproterenol sulfate', 'Orciprenaline sulfate', 'Metaproterenol hemisulfate salt', 'Metaproterenol hemisulfate', 'Metaproterenol sulphate', 'Orciprenaline sulphate', 'Orciprenaline (hemisulfate)', 'DTXSID4045391', 'Metaproterenol sulfate, orciprenaline sulfate', '5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol;sulfuric acid', 'DTXCID2025391', 'GJ20H50YF0', 'Metaproterenol sulfate [USAN]', 'Prestwick_845', 'Alupent (TN)', 'NCGC00016662-01', 'CAS-5874-97-5', 'SCHEMBL41815', 'Metaproterenol sulfate (USP)', 'Orciprenaline sulfate (JP17)', 'CHEMBL1568057', 'HMS1569F11', 'HMS2096F11', 'HMS3262C10', 'HMS3713F11', 'METAPROTERENOL SULFATE [MI]', 'ORCIPRENALINE SULFATE [JAN]', 'BCP13601', 'Orciprenaline for system suitability', 'Tox21_110551', 'Tox21_500734', 'METAPROTERENOL SULFATE [VANDF]', 'ORCIPRENALINE SULFATE [MART.]', 'AKOS015994757', 'ORCIPRENALINE SULFATE [WHO-DD]', 'Tox21_110551_1', 'CCG-220505', 'CCG-222038', 'LP00734', 'METAPROTERENOL SULFATE [USP-RS]', 'SS-4263', 'NCGC00015655-09', 'NCGC00094078-01', 'NCGC00261419-01', 'DB-053257', 'METAPROTERENOL SULFATE [ORANGE BOOK]', 'ORCIPRENALINE SULFATE [EP MONOGRAPH]', 'EU-0100734', 'FT-0628263', 'SW198971-2', 'EN300-50867', 'METAPROTERENOL SULFATE [USP MONOGRAPH]', 'D00685', 'F82060', 'M 2398', 'Metaproterenol sulfate;Th-152; Th 152; Th152', 'SR-01000872665', 'SR-01000872665-1', 'Q27279120', 'Z955123630', '5-(1-hydroxy-2-(isopropylamino)ethyl)benzene-1,3-diol hemisulfate', 'bis(5-(1-hydroxy-2-(isopropylamino)ethyl)benzene-1,3-diol) sulfate', 'Metaproterenol sulfate, United States Pharmacopeia (USP) Reference Standard', 'Orciprenaline sulfate, European Pharmacopoeia (EP) Reference Standard', '(+/-)-3,5-DIHYDROXY-.ALPHA.-((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL SULFATE (2:1)', '(+/-)-3,5-DIHYDROXY-.ALPHA.-((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL SULPHATE (2:1)', 'bis(5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol); sulfuric acid', 'Orciprenaline for system suitability, European Pharmacopoeia (EP) Reference Standard', '1,3-BENZENEDIOL, 5-(1-HYDROXY-2-(1-METHYLETHYL)AMINO)ETHYL-, (+/-)-, SULFATE (2:1) (SALT)', '1,3-BENZENEDIOL, 5-(1-HYDROXY-2-(1-METHYLETHYL)AMINO)ETHYL-, (+/-)-, SULPHATE (2:1) (SALT)', 'metaproterenol', 'Metaproterenol (hemisulfate)', '5874-97-5']	211.120843	0.1496699999999999	both	mcebio	pluskal_mce_1D2_I13_id
DEQITUUQPICUMR-HJPBWRTMSA-N	DEQITUUQPICUMR	CC(C)C1(NC(=O)C2CC3c4c5c(c[nH]c5ccc4)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O	CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	Dihydroergocristine	"['Dihydroergocristine', '17479-19-5', '9,10-Dihydroergocristine', 'DHEC', 'GNF-Pf-3462', 'Dihydroergocristin', '05D48LUM4Z', 'CHEMBL601773', 'DTXSID3046322', 'CHEBI:59912', '(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', 'NCGC00017401-02', ""Erotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-"", 'DTXCID1026322', 'Diertine', ""(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman"", 'CAS-17479-19-5', 'Ergocristine, 9,10-dihydro-', 'CCRIS 4027', 'EINECS 241-493-4', 'UNII-05D48LUM4Z', 'SR-01000075381', 'NCGC00163163-01', 'Prestwick0_000562', 'Prestwick1_000562', 'Prestwick2_000562', 'Prestwick3_000562', 'Dihydroergocristine (BAN)', 'Lopac0_000409', 'BSPBio_000344', 'SCHEMBL146691', 'SPBio_002563', 'BPBio1_000380', 'DEQITUUQPICUMR-HJPBWRTMSA-N', 'DIHYDROERGOCRISTINE [VANDF]', 'HMS2090H10', 'DIHYDROERGOCRISTINE [WHO-DD]', 'Tox21_112021', 'Tox21_113115', 'BDBM50390992', ""5'-Benzyl-9,10-dihydro-12'-hydroxy-2'-isopropyl-3',6',18-ergotamantrion"", 'CCG-204502', 'DB13345', ""9,10-Dihydro-12'-hydroxy-2'-isopropyl-5'alpha-benzylergotaman-3',6',18-trion"", ""9,10-Dihydro-12'-hydroxy-2'-isopropyl-5'alpha-benzylergotaman-3',6',18-trion [IUPAC]"", 'NCGC00017401-06', 'NCGC00017401-07', 'NCGC00017401-08', 'NCGC00017401-09', 'NCGC00017401-10', 'NCGC00023148-04', 'NCGC00023148-05', 'NCGC00023148-06', 'NS00002244', 'D07834', 'EN300-27074643', 'Q5276428', 'SR-01000075381-5', 'BRD-K97440753-066-03-3', '(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide', '24730-10-7', 'Dihydroergocristine (mesylate)', 'DIHYDROERGOCRISTINE MESYLATE', 'Dihydroergocristinmesilat', 'Dihydroergocristine mesilate', '9,10-Dihydroergocristine methanesulfonate', 'Dihydroergocristine methanesulfonate', 'DHEC (mesylate)', 'MLS000069354', 'DS7CL18UAM', 'SMR000058240', 'CHEBI:31490', '(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid', ""5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate"", ""Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-, methanesulfonate (1:1)"", 'UNII-DS7CL18UAM', 'Dihydroergocristinmesilat [German]', 'Diertine (TN)', 'Prestwick_745', 'EINECS 246-434-6', 'Dihydroergocristine methanesulfonate salt', 'Ergocristine, dihydro-, methanesulfonate', 'oxamide methanesulfonate', 'Opera_ID_1422', 'MLS001076298', 'MLS001333686', 'MLS002222256', 'SCHEMBL178144', 'Dihydroergocristine Monomesylate', 'cid_444034', 'CHEMBL1255837', 'BDBM30706', 'DTXSID20872322', 'Ergocristine, 9,10-dihydro-, monomethanesulfonate (salt)', '9,10-dihydroergocristine mesilate', '9,10-dihydroergocristine mesylate', 'C35H41N5O5.CH3SO3H', 'HMS1569B06', 'HMS2096B06', 'HMS2233K22', 'HMS3411O07', 'HMS3675O07', 'Dihydroergocristine mesilate (BAN)', 'HY-N2319', 'HB1611', 'MFCD00153792', 'AKOS024458318', 'CCG-208194', 'NCGC00025380-03', ""Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.,10.alpha.)-, monomethanesulfonate (salt)"", ""Ergotamane-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha,10-alpha)-, monomethanesulfonate (salt)"", 'MS-31188', 'DIHYDROERGOCRISTINE MESILATE [MART.]', 'DIHYDROERGOCRISTINE MESYLATE [VANDF]', 'CS-0020631', 'D-155', 'DIHYDROERGOCRISTINE MESILATE [WHO-DD]', 'EU-0100409', 'MLS000069354-02', 'D07833', 'F82103', 'DIHYDROERGOCRISTINE METHANESULFONATE [MI]', '9,10-DIHYDROERGOCRISTINE METHANESULPHONATE', 'DIHYDROERGOCRISTINE MESILATE [EP MONOGRAPH]', 'SR-01000000009', 'J-015650', 'SR-01000000009-2', 'SR-01000075381-1', 'Q27114325', 'Dihydroergocristine mesilate, European Pharmacopoeia (EP) Reference Standard', ""(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate"", ""(5'<span class='symbol'>alpha</span>,10<span class='symbol'>alpha</span>)-9,10-Dihydro-12'-hydroxy-2'-(1 -methylethyl)-5'-(phenylmethyl)-ergotaman-3',6',18-tr ione mesylate"", ""(5'?,10?)-9,10-Dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-ergotaman-3',6',18-trione mesylate"", '(6ar,9r,10ar)-n-((2r,5s,10as,10bs)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-2h-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carb', '(6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide methanesulfonate', '(6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-(1-methylethyl)-3,6-dioxo-octahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline', ""5'.ALPHA.-BENZYL-9,10.ALPHA.-DIHYDRO-12'-HYDROXY-2'-ISOPROPYLERGOTAMAN-3',6',18-TRIONE MONOMETHANESULPHONATE"", ""ERGOTAMAN-3',6',18-TRIONE, 9,10-DIHYDRO-12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(PHENYLMETHYL)-, (5'.ALPHA.,10.ALPHA.)-, MONOMETHANESULPHONATE (SALT)"", ""Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-, monomethanesulfonate (salt)"", 'Dihydroergocristine', 'Dihydroergocristine (mesylate)', '24730-10-7']"	611.310769	2.124650000000001	both	mcebio	pluskal_mce_1D2_I13_id
VRQVVMDWGGWHTJ-CQSZACIVSA-N	VRQVVMDWGGWHTJ	COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C	COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C	Levomepromazine	['Levomepromazine', 'METHOTRIMEPRAZINE', '60-99-1', 'Levoprome', 'Neozine', 'Levomepromazin', 'Nirvan', 'Nozinan', 'Levomeprazine', 'Levomepromazina', 'Levotomin', 'Mepromazine', 'Levomepromazinum', 'Levopromethazine', '2-Methoxytrimeprazine', 'Tisercin', 'Levopromazioni', 'Dedoran', 'Hirnamine', 'Nirnamine', 'Nocinan', 'Nomizan', 'Nosinan', 'Nozinane', 'Sinogan', 'Sinogan-Debil', 'Levopromazine', 'Methoxytrimeprazine', 'Hirnamin', 'CL 36467', 'CL 39743', 'SK&F 5116', 'XP03', 'RP 7044', 'RP-7044', 'Bayer 1213', 'Arc-VI-C-5', 'UNII-9G0LAW7ATQ', '9G0LAW7ATQ', 'SK&F-5116', 'Veractil', '(-)-(2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine', 'CHEBI:6838', '(-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine', 'N05AA02', 'XP-03', 'Methotrimeprazine (USP)', 'SKF 5116', 'EINECS 200-495-5', 'NSC 226516', 'NSC-226516', 'CL 53212', 'CL-36467', 'CL-39743', 'Levomepromazinum [INN-Latin]', '7044 R.P.', 'Levomepromazina [INN-Spanish]', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,beta-trimethyl-, (R)-', '(-)-10-(3-[DIMETHYLAMINO]-2-METHYLPROPYL)-2-METHOXY-PHENOTHIAZINE MALEATE SALT', 'Methotrimeprazine [USP]', '(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine', '(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine', 'Levomepromazinum (INN-Latin)', 'Levomepromazina (INN-Spanish)', 'LEVOMEPROMAZINE (MART.)', 'LEVOMEPROMAZINE [MART.]', 'Levomeprazin', 'METHOTRIMEPRAZINE (USP-RS)', 'METHOTRIMEPRAZINE [USP-RS]', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,beta-trimethyl-, (betaR)-', 'Phenothiazine, 10-(3-(dimethylamino)-2-methylpropyl)-2-methoxy-, (-)-', '[(2R)-3-(2-METHOXY-10H-PHENOTHIAZIN-10-YL)-2-METHYLPROPYL]DIMETHYLAMINE', 'METHOTRIMEPRAZINE (USP MONOGRAPH)', 'METHOTRIMEPRAZINE [USP MONOGRAPH]', '(R)-Methotrimeprazine', 'NSC226516', 'Levomethotrimeprazine', '()-Methotrimeprazine', 'Levomepromazine [USAN:INN:BAN:DCF]', 'LEVOPROME (TN)', 'Prestwick0_000797', 'Prestwick1_000797', 'Prestwick2_000797', 'Prestwick3_000797', 'CHEMBL1764', 'LEVOMEPROMAZINE [MI]', 'Levomepromazine (USAN/INN)', 'SCHEMBL25462', 'BSPBio_000934', 'LEVOMEPROMAZINE [INN]', 'LEVOMEPROMAZINE [USAN]', 'SPBio_002873', 'BPBio1_001028', 'GTPL7603', 'DTXSID1023289', 'LEVOMEPROMAZINE [WHO-DD]', 'METHOTRIMEPRAZINE [VANDF]', 'HY-B1693', 'BDBM50418049', 'LEVOMEPROMAZINE [ORANGE BOOK]', 'AKOS040741946', 'DB01403', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,.beta.-trimethyl-, (.beta.R)-', 'NCGC00179370-01', 'NCGC00179370-02', 'NCGC00179370-05', 'AB00514679', 'CS-0013678', 'NS00068163', 'C07192', 'D00403', 'EN300-18568106', 'Q417204', '(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine', '(R)-(-)-2-Methoxy-N,N,beta-trimethyl-10H-phenothiazine-10-propanamine', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,b-trimethyl-, (.beta.R)-', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,beta-trimethyl-, (-)-', 'Levomepromazine', 'Levomepromazine', '60-99-1']	328.160934	3.055950000000002	positive	mcebio	pluskal_mce_1D2_I14_id
IAEGWXHKWJGQAZ-UHFFFAOYSA-N	IAEGWXHKWJGQAZ	Cc1cnc(C)c(C)n1	Cc1cnc(C)c(C)n1	2,3,5-Trimethylpyrazine	['2,3,5-Trimethylpyrazine', '14667-55-1', 'TRIMETHYLPYRAZINE', 'Pyrazine, trimethyl-', 'Pyrazine, 2,3,5-trimethyl-', '2,3,5-Trimethyl pyrazine', '2,3,6-Trimethylpyrazine', 'FEMA No. 3244', 'Q8PR0W8TIT', '2,3,5-Trimethyl-pyrazine', 'Pyrazine, 2,3,5-trimethyl', 'DTXSID1047075', 'CCRIS 2932', 'trimethyl pyrazine', 'EINECS 238-712-0', 'UNII-Q8PR0W8TIT', '2,3,5-Trimethyl pyrazine (natural)', 'BRN 0002423', 'AI3-34442', 'SCHEMBL107646', 'CHEMBL320146', 'DTXCID9027075', 'FEMA 3244', '2,3,5-Trimethylpyrazine, 99%', 'CHEBI:190131', 'AMY23186', 'Tox21_302314', 'MFCD00006145', 'AKOS015842577', 'CS-W011192', 'HY-W010476', '2,3,5-TRIMETHYLPYRAZINE [FCC]', '2,3,5-TRIMETHYLPYRAZINE [FHFI]', 'NCGC00256135-01', 'AC-10654', 'PD158279', 'CAS-14667-55-1', 'DB-003800', 'NS00013306', 'T0942', '2,3,5-Trimethylpyrazine, analytical standard', '2,3,5-Trimethylpyrazine, >=99%, FCC, FG', 'EN300-201680', '2,3,5-Trimethylpyrazine, natural, >=95%, FG', 'Q-100171', 'Q21099097', 'InChI=1/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H', 'FT-0609461', '2,3,5-Trimethylpyrazine', '2,3,5-Trimethylpyrazine', '14667-55-1']	122.084398	1.23773	missing	mcebio	pluskal_mce_1D2_I14_id
BNJOQKFENDDGSC-UHFFFAOYSA-N	BNJOQKFENDDGSC	O=C(O)CCCCCCCCCCCCCCCCC(=O)O	O=C(O)CCCCCCCCCCCCCCCCC(=O)O	Octadecanedioic acid	['Octadecanedioic acid', '871-70-5', '1,18-Octadecanedioic acid', '1,16-Hexadecanedicarboxylic acid', 'Octadecane-1,18-dioic acid', '1,18-Octadecadioic acid', 'RSZ6PQ0QQJ', 'Hexadecanedicarboxylic acid', 'Octadecanedioate', 'MFCD00142369', '1,18-Octadecanedioate', '1,16-Hexadecanedicarboxylate', 'UNII-RSZ6PQ0QQJ', 'ODDA', '18-octadecanedioic acid', 'OCTADECANEDIOICACID', 'SCHEMBL35775', 'AMY042', 'DTXSID1074331', 'CHEBI:133086', '1,16-hexadecane dicarboxylic acid', 'BCP32531', 'LMFA01170029', 'AKOS015839857', 'CS-W005178', 'GS-3421', 'HY-W005178', 'AC-32514', 'SY025879', 'NS00006357', 'O0222', 'A842023', '1,18-Octadecadioic acid;Octadecane-1,18-dioic acid', 'Q27288272', 'FT-0700803', 'Octadecanedioic acid', 'Octadecanedioic acid', '871-70-5']	314.24571	5.397200000000005	negative	mcebio	pluskal_mce_1D2_I14_id
NEYNJQRKHLUJRU-DZUOILHNSA-N	NEYNJQRKHLUJRU	CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O	CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	pentagastrin	['pentagastrin', '5534-95-2', 'Peptavlon', 'Gastrodiagnost', 'Pentagastrina', 'Pentagastrine', 'Pentagastrinum', 'Petogasrin', 'ICI-50123', 'AY 6608', 'AY-6608', 'ICI 50123', 'ICI 50,123', 'UNII-EF0NX91490', 'DTXSID3048992', 'HSDB 3247', 'EF0NX91490', 'Boc-beta-ala-try-met-asp-phe(nh2)', 'EINECS 226-889-7', 'NSC 367746', 'NSC-367746', 'Pentagastrine [INN-French]', 'Pentagastrinum [INN-Latin]', 'BRN 5472892', 'CHEMBL1328', 'Pentagastrina [INN-Spanish]', 'DTXCID9028918', 'MFCD00076515', 'L-Phenylalaninamide, N-((1,1-dimethylethoxy)carbonyl)-beta-alanyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-', 'Pentagastrine (INN-French)', 'Pentagastrinum (INN-Latin)', 'N-Carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-L-alaninamide N-tert-butyl ester', 'N-t-Butyloxycarbonyl-beta-alanyl-L-tryptophyl-L-methion yl-L-aspartyl-L-phenylalanine amide', 'Pentagastrina (INN-Spanish)', 'PENTAGASTRIN (MART.)', 'PENTAGASTRIN [MART.]', 'Alaninamide, N-carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-, N-tert-butyl ester, L-', 'N-(alpha-Carbamoylphenethyl)-3-(2-(2-(3-(carboxyamino)propionamido)-3-indol-3-ylpropionamido)-4-(methylthio)butyramido)succinamic acid N-tert-butyl ester', 'N-(N-(N-(N-(N-tert-Butoxycarbonyl-beta-alanyl)-L-tryptophanyl)-L-methionyl)-L-aspartyl)-L-phenylalaninamide', 'Alaninamide, N-carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-, N-tert-butylester, L-', 'Gastrin Pentapeptide', 'CAS-5534-95-2', 'Pentapeptide, Gastrin', 'Peptavlon (TN)', 'Pentagastrin [USAN:INN:BAN:JAN]', 'PETAVLON', 'PENTAGASTRIN [MI]', 'PENTAGASTRIN [INN]', 'PENTAGASTRIN [JAN]', 'PENTAGASTRIN [HSDB]', 'PENTAGASTRIN [USAN]', 'PENTAGASTRIN [VANDF]', 'SCHEMBL26045', 'MLS006009992', 'PENTAGASTRIN [WHO-DD]', 'Pentagastrin (JAN/USAN/INN)', 'CHEBI:31974', 'V04CG04', 'NEYNJQRKHLUJRU-DZUOILHNSA-N', 'PENTAGASTRIN [ORANGE BOOK]', 'EX-A7390', 'HY-A0261', 'Boc-beta-Ala-Trp-Met-Asp-Phe-NH2', 'Tox21_113479', 'BDBM50024321', 'AKOS030213248', 'Tox21_113479_1', 'CS-5667', 'DB00183', 'N-(ALPHA-CARBAMOYLPHENETHYL)-3-', 'NCGC00167300-01', 'NCGC00183362-01', 'NCGC00183362-02', 'AS-56396', 'N-t-Boc-beta-Ala-Trp-Met-Asp-Phe amide', 'SMR004701067', 'NS00043181', 'D01631', 'EN300-19736421', 'Q423586', '(10S,13S,16S)-10-((1H-indol-3-yl)methyl)-16-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-2,2-dimethyl-13-(2-(methylthio)ethyl)-4,8,11,14-tetraoxo-3-oxa-5,9,12,15-tetraazaoctadecan-18-oic acid', '(3S)-3-[(2S)-2-[(2S)-2-(3-{[(tert-butoxy)carbonyl]amino}propanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid', '(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid', '3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino)-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid', 'L-PHENYLALANINAMIDE, N-((1,1-DIMETHYLETHOXY)CARBONYL)-.BETA.-ALANYL-L-TRYPTOPHYL-L-METHIONYL-L-.ALPHA.-ASPARTYL-', 'N-CARBOXY-.BETA.-ALANYL-L-TRYPTOPHYL-L-METHIONYL-L-ASPARTYLPHENYL-L-ALANINAMIDE N-TERT-BUTYL ESTER', 'Boc-|A-Ala-Trp-Met-Asp-Phe-NH2', 'pentagastrin', 'Pentagastrin', '5534-95-2']	767.331247	0.9823600000000065	both	mcebio	pluskal_mce_1D2_I14_id
AYKYOOPFBCOXSL-UHFFFAOYSA-N	AYKYOOPFBCOXSL	N#CCc1ccc(O)cc1	N#CCc1ccc(O)cc1	14191-95-8	['14191-95-8', '4-Hydroxyphenylacetonitrile', '4-Hydroxybenzyl cyanide', '2-(4-hydroxyphenyl)acetonitrile', '(4-Hydroxyphenyl)acetonitrile', 'Benzeneacetonitrile, 4-hydroxy-', '4-HYDROXYBENZYLCYANIDE', 'p-Hydroxybenzyl cyanide', '4-Hydroxybenzeneacetonitrile', 'p-Hydroxyphenylacetonitrile', 'Acetonitrile, (p-hydroxyphenyl)-', '(4-hydroxy-phenyl)-acetonitrile', '4-Hydroxyphenylacetic acid nitrile', 'MFCD00002383', '18Q5J224RM', 'NSC-76080', 'PHBC', 'ACETIC ACID,(4-HYDROXYPHENYL),NITRILE   4-HYDROXY-BENZYLCYANIDE', 'p-hydroxybenzylcyanide', '4-(Cyanomethyl)phenol', 'EINECS 238-046-0', 'NSC 76080', 'BRN 1934470', 'UNII-18Q5J224RM', 'alpha-cyano-p-cresol', 'para-hydroxybenzyl cyanide', 'bmse000441', 'p-hydroxy phenyl acetonitrile', '4-10-00-00554 (Beilstein Handbook Reference)', 'SCHEMBL448467', '4-(hydroxy)phenyl acetonitrile', 'Acetonitrile, 4-hydroxyphenyl-', 'CHEBI:16667', 'DTXSID90161856', '4-Hydroxyphenylacetonitrile, 98%', 'HMS1786P20', 'NSC76080', 'STR01465', 'AKOS000121408', 'AM10835', 'CS-W016539', 'HY-W015823', 'PS-4572', 'Benzeneacetonitrile, 4-hydroxy- (9CI)', 'AC-10551', 'PD158329', 'DB-028916', 'H0657', 'NS00024606', 'EN300-18729', 'C03766', 'AE-562/40164564', 'W-108181', 'Q27102019', 'Z90120144', '7898C7A4-5D46-437F-8474-B1E83F66AFE5', 'InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H', '3AQ', 'ACT01157', 'FT-0618736', 'FT-0618737', '14191-95-8', '4-Hydroxybenzyl cyanide', '14191-95-8']	133.052764	0.94116	missing	mcebio	pluskal_mce_1D2_I14_id
ZRVUJXDFFKFLMG-UHFFFAOYSA-N	ZRVUJXDFFKFLMG	Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1	Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1	meloxicam	['meloxicam', '71125-38-7', 'Mobic', 'Metacam', 'Movatec', 'Mobec', 'Mobicox', 'Movalis', 'Coxicam', 'Meloxivet', 'Melfax', 'Meloxicam (Mobic)', 'UH-AC 62XX', 'Meloxicamum', 'Meloxidolor', 'Meloxoral', 'Rheumocam', 'Vivlodex', 'Melosus', 'Parocin', 'Meloxicamum [Latin]', '4-Hydroxy-2-methyl-N-(5-methylthiazol-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'RevitaCAM', '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'Revmoksikam', 'Acticam', 'Contacera', 'Coxflam', 'Emdocam', 'Flexicam', 'Inflacam', 'Loxicom', 'Melonex', 'Melovem', 'Meloxidyl', 'Recocam', 'UNII-VG2QF83CGL', 'UHAC-62XX', 'CCRIS 9139', 'VG2QF83CGL', 'UH-AC-62 XX', 'ANJESO', 'CHEBI:6741', 'DTXSID1020803', 'HSDB 7741', 'QMIIZ ODT', 'N-1539', 'CHEMBL599', 'DTXCID70803', '4-Hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'MLS000028587', 'miloxicam', 'N1539', 'Meloxicam [USAN:USP:INN:BAN]', 'ZELERIS COMPONENT MELOXICAM', 'ZYNRELEF COMPONENT MELOXICAM', 'MELOXICAM COMPONENT OF ZELERIS', 'Meloxicamum (Latin)', 'MFCD00868752', '4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide', 'MELOXICAM COMPONENT OF ZYNRELEF', 'NCGC00018248-04', 'Meloxicam 100 microg/mL in Acetonitrile', 'SMR000058994', 'MELOXICAM (MART.)', 'MELOXICAM [MART.]', 'MELOXICAM (USP-RS)', 'MELOXICAM [USP-RS]', '2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(5-methylthiazolyl)-, 1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-2H-1$l^{6},2-benzothiazine-3-carboxamide', 'MELOXICAM (EP MONOGRAPH)', 'MELOXICAM [EP MONOGRAPH]', 'MELOXICAM (USP MONOGRAPH)', 'MELOXICAM [USP MONOGRAPH]', 'Meloxicam (USAN:USP:INN:BAN)', 'Tenaron', 'C14H13N3O4S2', 'MELOXICAM (EMA EPAR VETERINARY)', 'MELOXICAM [EMA EPAR VETERINARY]', '(3E)-3-[hydroxy-[(5-methyl-1,3-thiazol-2-yl)amino]methylidene]-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-one', 'CAS-71125-38-7', 'Alloxate', 'Ostilox', 'Meloxicam,(S)', 'Meloxicam Injection', 'Mobic (TN)', 'Opera_ID_2', 'Metacam Oral Suspension', 'Spectrum_001633', 'MELOXICAM [INN]', 'MELOXICAM [JAN]', 'MELOXICAM [MI]', 'MELOXICAM [HSDB]', 'MELOXICAM [USAN]', 'Spectrum2_000941', 'Spectrum3_000649', 'Spectrum4_000787', 'Spectrum5_001813', 'MELOXICAM [VANDF]', 'Meloxicam impurity standard', 'MELOXICAM [WHO-DD]', 'SCHEMBL3576', '2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-, 1,1-dioxide', 'Meloxicam (JAN/USP/INN)', 'Lopac0_000766', 'SCHEMBL33369', 'BSPBio_002257', 'KBioGR_001234', 'KBioSS_002113', 'MLS001304725', 'MLS001306413', 'MLS006011422', 'BIDD:GT0726', 'SCHEMBL713100', 'SPECTRUM1504150', 'SPBio_000902', 'MELOXICAM [GREEN BOOK]', 'GTPL7220', 'OroCAM Transmucosal Oral Spray', 'MELOXICAM [ORANGE BOOK]', 'CHEMBL1741042', 'Meloxicam Solution for Injection', 'SCHEMBL23589638', 'KBio2_002113', 'KBio2_004681', 'KBio2_007249', 'KBio3_001477', 'ETI-511', 'M01AC06', 'HMS1922D19', 'HMS2089B18', 'HMS2096I19', 'HMS2234P07', 'HMS2236C09', 'HMS3259H06', 'HMS3372C13', 'HMS3372P18', 'HMS3655K06', 'HMS3713I19', 'HMS3744K09', 'HMS3884G08', 'AMY40407', 'BCP11928', 'HY-B0261', 'Tox21_111734', 'Tox21_113192', 'Tox21_201689', 'Tox21_302756', 'BBL029076', 'BDBM50056998', 'CCG-39098', 'HSCI1_000045', 's1734', 'STK620505', 'Meloxicam - CAS 71125-38-7', 'AKOS000279442', 'AKOS026749959', 'Tox21_111734_1', 'AC-1325', 'DB00814', 'KS-1084', 'NC00698', 'Metacam 5 mg/mL Solution for Injection', 'SMP2_000133', 'NCGC00018248-01', 'NCGC00018248-02', 'NCGC00018248-03', 'NCGC00018248-05', 'NCGC00018248-06', 'NCGC00018248-07', 'NCGC00018248-08', 'NCGC00018248-10', 'NCGC00018248-23', 'NCGC00018248-24', 'NCGC00018248-25', 'NCGC00018248-26', 'NCGC00022924-03', 'NCGC00022924-04', 'NCGC00256316-01', 'NCGC00259238-01', 'NCGC00263878-02', '(E)-3-(hydroxy((5-methylthiazol-2-yl)amino)methylene)-2-methyl-2,3-dihydro-4H-benzo[e][1,2]thiazin-4-one 1,1-dioxide', '2H-1,2-Benzothiazine-3-carboximidic acid, 4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-, 1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide', 'BH164661', 'SMR000718800', 'Meloxicam 1000 microg/mL in Acetonitrile', 'DB-055490', 'Meloxicam 1.0 mg/ml in Dimethyl Sulfoxide', 'M1959', 'NS00000018', 'NS00114268', 'SW219562-1', 'EN300-52507', 'C08169', 'D00969', 'F20356', 'AB00383033-17', 'AB00383033-18', 'AB00383033_20', 'A837087', 'AN-668/13244001', 'Q414028', 'SR-01000003132-10', 'F2173-0387', 'Z1695493323', '4-hydroxy-2-methyl-N-(5-methy-2-thiazolyl)-2H-1,2-benzothiazine-3-caboxamide-1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-2H-1,2-benothiazine-3-carboxamide 1,1-dioxide', '(3Z)-2-methyl-3-[[(5-methyl-1,3-thiazol-2-yl)amino]-oxidanyl-methylidene]-1,1-bis(oxidanylidene)-1$l^{6},2-benzothiazin-4-one', '(3Z)-3-[hydroxy-[(5-methyl-2-thiazolyl)amino]methylidene]-2-methyl-1,1-dioxo-1$l^{6},2-benzothiazin-4-one', '133687-22-6', '3-{hydroxy[(5-methyl-1,3-thiazol-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1,4-trione', '4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid (5-methyl-thiazol-2-yl)-amide', '4-Hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid (5-methyl-thiazol-2-yl)-amide', '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide', '4-hydroxy-2-methyl-N-(5-methyl-2-thiazole)-2H-1,2-benzothiazine-3 -carboxamide 1,1-dioxide', '4-Hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-2H-1,2-benzothiazine-3-carboxamide  1,1-dioxide', '4-Hydroxy-2-methyl-N-(5-methylthiazol-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1?^{6},2-benzothiazine-3-carboxamide', 'ALBB-027268', 'FT-0628193', 'meloxicam', 'Meloxicam', '71125-38-7']	351.034748	1.35288	both	mcebio	pluskal_mce_1D2_I14_id
KBEKQQJUNVQLDZ-MDZDMXLPSA-N	KBEKQQJUNVQLDZ	O=C(O)c1ccc(C=CS(=O)(=O)Cc2ccc(Cl)cc2)cc1	O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1	Recilisib	['Recilisib', '334969-03-8', 'ON 01210', '(E)-4-(2-((4-Chlorobenzyl)sulfonyl)vinyl)benzoic acid', '4-[(1E)-2-[[(4-CHLOROPHENYL)METHYL]SULFONYL]ETHENYL]-BENZOIC ACID', 'Recilisib [USAN]', '4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic Acid', 'F5V4K11SYV', 'ON-01210', 'Recilisib (USAN)', '4-((1E)-2-(((4-chlorophenyl)methyl)sulfonyl)ethenyl)benzoic acid', 'Benzoic acid, 4-((1E)-2-(((4-chlorophenyl)methyl)sulfonyl)ethenyl)-', 'Recilisib [USAN:INN]', 'Ex-RAD;ON 01210', 'UNII-F5V4K11SYV', 'exrad', '4-[(1E)-2-[[(4-Chlorophenyl)methyl]sulfonyl]ethenyl]benzoic acid', 'Recilisib?', 'RECILISIB [INN]', 'RECILISIB [WHO-DD]', 'SCHEMBL1079736', 'CHEMBL2219421', 'GTPL11620', 'KBEKQQJUNVQLDZ-MDZDMXLPSA-N', 'EX-A2906', 'Recilisib; Ex-RAD; ON 01210', 'AKOS027380843', 'CS-6712', 'ON01210', 'MS-25106', 'HY-101625', 'D10346', 'F96352', 'A857575', 'Q27277679', '(E)-4-(2-((4-Chlorobenzyl)sulfonyl)vinyl)benzoicacid', 'Ex-Rad', 'ON 01210.Na', 'ON 01210Ex-RAD', 'Ex-RAD; ON 01210', 'Recilisib', 'Recilisib', '334969-03-8']	336.022308	3.4597700000000025	negative	mcebio	pluskal_mce_1D2_I14_id
IDBIFFKSXLYUOT-UHFFFAOYSA-N	IDBIFFKSXLYUOT	Cn1cc(NC(=O)c2cc(NC(=O)CN=C(N)N)cn2C)cc1C(=O)NCCC(=N)N	Cn1cc(NC(=O)c2cc(NC(=O)CN=C(N)N)cn2C)cc1C(=O)NCCC(=N)N	Netropsin	"['Netropsin', '1438-30-8', 'Antibiotic 1142', 'Netropsin dihydrochloride', 'Congocidine', 'Antibiotic T-1384', '64B3O0RD7N', 'CHEMBL307767', 'N-(3-amino-3-iminopropyl)-4-(4-(2-guanidinoacetamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamide', 'NSC-3067', 'CH-777-A', 'NSC 3067', 'BRN 0376913', 'NETROPSIN [MI]', 'K-117', 'BDBM17', '2814-A', 'T 1384', 'T-1384', 'UNII-64B3O0RD7N', 'N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide', 'SCHEMBL197747', 'SCHEMBL24312520', 'DTXSID00879834', 'IDBIFFKSXLYUOT-UHFFFAOYSA-N', 'BDBM50055660', 'HSCI1_000283', 'AKOS040744856', 'F 6', ""N,4'-Bi(pyrrole-2-carboxamide), N'-(2-carbamoylethyl)-4-((2-guanidinoacetimidoyl)amino)-1,1'-dimethyl-"", 'NCI60_002614', 'NS00011813', '4-22-00-06712 (Beilstein Handbook Reference)', 'J-007877', 'Q3874969', '1-amino-3-(4-(4-(2-(amino(iminio)methylamino)acetamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)propan-1-iminium', '1H-Pyrrole-2-carboxamide, 4-[[2-[(aminoiminomethyl)amino]acetyl]amino]-N-[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-1-methyl-', '2N-(3-amino-3-iminopropyl)-4-[4-amino(imino)methylaminomethylcarboxamido-1-methyl-1H-2-pyrrolylcarboxamido]-1-methyl-1H-2-pyrrolecarboxamide', '2N-(3-amino-3-iminopropyl)-4-[4-amino(imino)methylaminomethylcarboxamido-1-methyl-1H-2-pyrrolylcarboxamido]-1-methyl-1H-2-pyrrolecarboxamide(netropsin)', '4-((((AMINOIMINOMETHYL)AMINO)ACETYL)AMINO)-N-(5-(((3-AMINO-3-IMINOPROPYL)AMINO)CARBONYL)-1-METHYL-1H-PYRROL-3-YL)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE', '4-(2-carbamimidamidoacetamido)-N-{5-[(2-carbamimidoylethyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-1-methyl-1H-pyrrole-2-carboxamide', '4-(2-Guanidino-acetylamino)-1-methyl-1H-pyrrole-2-carboxylic acid [5-(2-carbamimidoyl-ethylcarbamoyl)-1-methyl-2,3-dihydro-1H-pyrrol-3-yl]-amide', ""N'-(2-AMIDINOETHYL)-4-(2-GUANIDINOACETAMIDO)-1,1'-DIMETHYL-N,4'-BI(PYRROLE-2-CARBOXAMIDE)"", 'N-(5-{[(3Z)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-pyrrole-2-carboxamide', 'Sinanomycin', 'Congocidin', 'Antibiotic T1384', 'Antibiotic T 1384', '18133-22-7', 'Netropsin (dihydrochloride)', 'NETROPSIN DIHYDROCHLORIDE HYDRATE', 'CHEMBL115422', 'Netropsin hydrochloride (1:2)', 'SCHEMBL4953090', 'HY-N6800A', 'DTXSID90417704', 'MS-29348', 'CS-0092637', 'Netropsin dihydrochloride, from Streptomyces netropsis, >=98% (HPLC and TLC), powder', 'Netropsin', 'Netropsin (dihydrochloride)', '18133-22-7']"	430.218935	-1.9869699999999968	missing	mcebio	pluskal_mce_1D2_I14_id
ICKWICRCANNIBI-UHFFFAOYSA-N	ICKWICRCANNIBI	CC(C)(C)c1cc(C(C)(C)C)c(O)cc1	CC(C)(C)c1cc(C(C)(C)C)c(O)cc1	2,4-Di-tert-butylphenol	"['2,4-Di-tert-butylphenol', '96-76-4', '2,4-DI-T-BUTYLPHENOL', 'Antioxidant No. 33', '1-Hydroxy-2,4-di-tert-butylbenzene', 'Prodox 146', 'Phenol, 2,4-bis(1,1-dimethylethyl)-', 'Phenol, 2,4-di-tert-butyl-', '2,4-bis(tert-butyl)phenol', '2,4-ditert-butylphenol', 'Prodox 146A-85X', '2,4-Bis(1,1-dimethylethyl)phenol', '2,4-tert-butylphenol', 'MFCD00008828', 'NSC 174502', '2,4-Di-tert-butylphenol-d18', 'FOB94G6HZT', '2,4-di-tert-butyl phenol', '2,4-Di-tert-butyl-phenol', '2,4-di~{tert}-butylphenol', 'CHEMBL29873', 'DTXSID2026602', '2,4-Di-tert-butylhydroxybenzene', ""2,4-Bis(1,1'-dimethylethyl)phenol"", '2,4-bis(1,1-dimethylethyl)-phenol', 'NSC-174502', 'DTXCID606602', '1246816-88-5', 'CAS-96-76-4', '2,4-ditert-butyl-phenol', 'EINECS 202-532-0', 'UNII-FOB94G6HZT', 'Phenol, 2,4-di(1,1-dimethylethyl)-', 'BRN 1910383', '2,4-DTBP', '2,4-ditertbutylphenol', '2,4-di-tertbutylphenol', '2,4di-tert-butylphenol', ',4-Di-tert-butylphenol', '2,4-di-t-butyl-phenol', '2,4-di-tert.butylphenol', '2,4-di-tertbutyl phenol', '2,4-ditert-butyl phenol', '2,4-ditertiarybutylphenol', 'Phenol,4-di-tert-butyl-', 'AGIDOL 10', 'EC 202-532-0', '?2,4-Di-tert-butylphenol', '2,4-Di-tert.-butylphenol', '2,4-ditertiary-butyl phenol', 'SCHEMBL109921', 'CHEBI:89188', 'HSDB 8453', '2,4-Di-tert-butylphenol, 99%', 'BCP24012', 'Phenol,4-bis(1,1-dimethylethyl)-', 'Tox21_202320', 'Tox21_300114', 'BDBM50409544', 'NSC174502', 'Phenol,2,4-Bis(1,1-dimethylethyl)', '1-Hydroxy-2, 4-di-tert-butylbenzene', 'AKOS003669719', 'CS-W015305', 'HY-W014589', 'NCGC00164059-01', 'NCGC00164059-02', 'NCGC00164059-03', 'NCGC00254167-01', 'NCGC00259869-01', 'AS-13983', 'PD158314', '2,4-Ditert-butylphenol (ACD/Name 4.0)', 'WLN: 1X1&1&R BQ CX1&1&1', 'D0229', 'NS00010683', 'EN300-20927', 'E76999', 'A845633', 'Q-200191', 'Q26840829', '2,4-Di-tert-butylphenol 100 microg/mL in Acetonitrile', 'F0001-2302', '(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-4-amino-1-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydro', 'InChI=1/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H', 'UGW', '2,4-Di-tert-butylphenol-[d18]', 'FT-0610222', '2,4-Di-tert-butylphenol', '2,4-Di-tert-butylphenol', '96-76-4']"	206.167065	3.415370000000002	missing	mcebio	pluskal_mce_1D2_I14_id
JUZGXATTXYZBGK-HBVDJMOISA-N	JUZGXATTXYZBGK	O=c1c2c(ccc(O)c2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1c2c(ccc(O)c2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Lancerin	['Lancerin', '81991-99-3', '4-C-Glucosyl-1,3,7-trihydroxyxanthone', 'C10075', '1,3,7-trihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one', '(1S)-1,5-anhydro-1-(1,3,7-trihydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol', 'AC1NQYSY', 'SureCN506097', 'SCHEMBL506097', 'CHEBI:6373', 'DTXSID10415166', 'HY-N2159', 'AKOS037515136', 'MS-26954', 'DB-179058', 'CS-0019459', '4-beta-d-glucopyranosyl-1,3,7-trihydroxyxanthone', 'Q27107179', '1,3,7-trihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one', 'Lancerin', 'Lancerin', '81991-99-3']	406.089997	-1.8209900000000003	both	mcebio	pluskal_mce_1D2_I14_id
XPCTZQVDEJYUGT-UHFFFAOYSA-N	XPCTZQVDEJYUGT	Cc1c(O)c(=O)cco1	Cc1c(O)c(=O)cco1	MALTOL	['MALTOL', '118-71-8', '3-Hydroxy-2-methyl-4-pyrone', '3-Hydroxy-2-methyl-4H-pyran-4-one', 'Larixinic acid', 'Palatone', 'Larixic acid', 'Talmon', 'Vetol', 'Veltol', 'Corps praline', '4H-Pyran-4-one, 3-hydroxy-2-methyl-', '3-hydroxy-2-methylpyran-4-one', '2-Methyl pyromeconic acid', '2-Methylpyromeconic acid', '2-Methyl-3-hydroxy-4-pyrone', '2-Methyl-3-hydroxypyrone', 'Maltol (natural)', '3-Hydroxy-2-methyl-gamma-pyrone', '2-Methyl-3-oxy-gamma-pyrone', 'FEMA No. 2656', '3-Hydroxy-2-methylpyrone', '3-Hydroxy-2-methyl-pyran-4-one', 'MFCD00006578', 'NSC 2829', '2-methyl-3-hydroxy-4-pyranone', '3-Hydroxy-2-methyl-4-pyranone', 'CHEBI:69438', 'NSC2829', '3-Hydroxy-2-methyl-1,4-pyrone', 'Ins no.636', 'NSC-2829', '3-Hydroxy-2-methyl-.gamma.-pyrone', 'NSC-404458', 'Ins-636', 'MLS000069412', '3A9RD92BS4', 'DTXSID0025523', '5-Hydroxy-6-methyl-4H-pyran-4-one', 'Maltol (3-Hydroxy-2-methyl-4-pyrone)', 'E636', 'SMR000059093', 'E-636', 'DTXCID305523', 'WLN: T6O DVJ B1 CQ', 'CAS-118-71-8', 'Maltol [NF]', 'CCRIS 3467', 'EINECS 204-271-8', 'BRN 0112169', 'UNII-3A9RD92BS4', 'Methylmaltol', 'methyl maltol', 'Laricinic acid', 'AI3-18547', '3-Hydroxy-2-methyl-4-pyrone; 3-Hydroxy-2-methyl-pyran-4-one; Maltol; Deferiprone Impurity B', 'Spectrum_001419', 'Opera_ID_338', 'SpecPlus_000443', 'MALTOL [FHFI]', 'MALTOL [INCI]', 'MALTOL [FCC]', 'MALTOL [USP-RS]', 'Spectrum2_001795', 'Spectrum3_001351', 'Spectrum4_001871', 'Spectrum5_000462', 'MALTOL [II]', 'MALTOL [MI]', 'MALTOL [MART.]', 'bmse000538', 'Maltol, analytical standard', 'SCHEMBL4815', '3-Hydroxy-2-pyran-4-one', 'BSPBio_003161', 'KBioGR_002365', 'KBioSS_001899', 'SPECTRUM310025', '5-18-01-00114 (Beilstein Handbook Reference)', 'MLS001424145', 'MLS002415738', '3-Hydroxy-2-methyl-g-pyrone', 'CHEMBL31422', 'DivK1c_006539', '3-hydroxy-2-methylpyr-4-one', 'SPBio_001749', 'QSPL 180', '2-Methyl-3-oxy-.gamma.-pyrone', '3-hydroxy-2-methyl-4-oxopyrane', '3-hydroxyl-2-methyl-4-pyranone', 'FEMA 2656', 'HSDB 8320', 'KBio1_001483', 'KBio2_001899', 'KBio2_004467', 'KBio2_007035', 'KBio3_002381', 'XPCTZQVDEJYUGT-UHFFFAOYSA-', '3-hydroxy-2-methyl-gamma -pyrone', 'HMS2052K09', 'HMS3394K09', 'KUC106764N', 'STR01642', 'Tox21_202215', 'Tox21_300118', 'BDBM50227434', 'CCG-38443', 'Maltol, natural, >=98.5%, FG', 'NSC404458', 's4940', '2-methyl-3-hydroxy-4H-pyran-4-one', 'Maltol, >=99.0%, FCC, FG', '3-Hydroxy-2-methyl-4-pyrone, 99%', 'AKOS005607790', 'CS-W013504', 'HY-W012788', 'NC00350', 'PS-4578', 'SDCCGMLS-0066563.P001', 'NCGC00091223-01', 'NCGC00091223-02', 'NCGC00091223-03', 'NCGC00091223-04', 'NCGC00091223-05', 'NCGC00178231-01', 'NCGC00254046-01', 'NCGC00259764-01', 'BP-11468', 'KSC-11-228-8', 'NCI60_002320', 'SY011358', 'AM20080119', 'FT-0615804', 'M0673', 'NS00012803', 'EN300-93557', 'A804081', 'Q420648', 'SR-01000712383', 'SR-01000712383-3', 'W-108539', 'BRD-K40619305-001-12-1', 'Z1255382969', 'Maltol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3', 'NATURAL MALTOL', 'BBL011669', 'STK801686', '3-Hydroxy-2-Methyl-4-pyrone, natural', '4-(a-d-Glucopyranosido)-a-glucopyranose', 'DB-002512', 'MALTOL', 'Maltol', '118-71-8']	126.031694	1.03659	missing	mcebio	pluskal_mce_1D2_I15_id
MKPMHJQMNACGDI-VHSXEESVSA-N	MKPMHJQMNACGDI	C=C(C)C1C=CC(C)(O)CC1	C=C(C)[C@H]1C=C[C@@](C)(O)CC1	22972-51-6	['22972-51-6', '(1S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-2-enol', 'cis-Isolimonenol', '2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, (1S,4R)-', '(1S,4R)-p-Mentha-2,8-dien-1-ol', '2,8-P-Menthadien-1-ol, cis-(+)-', '(+)-p-Mentha-2,8-dien-1-ol', '(+)-(1S,4R)-p-Mentha-2,8-dien-1-ol', '(+)-cis-p-Mentha-2,8-dien-1-ol', '(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol', '(1S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol', '1EOK52ZYQH', 'FEMA No. 4411, cis-(+)-', '(1S,4R)-p-Menth-2,8-dien-1-ol', '(1S,4R)-4-Isopropenyl-1-methylcyclohex-2-en-1-ol', 'cis-(+)-2,8-p-menthadien-1-ol', 'MFCD08460036', 'rel-(1S,4R)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-2-enol', '2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, (1S-cis)-', 'UNII-1EOK52ZYQH', 'p-Mentha-2,8-dien-1-beta-ol', 'SCHEMBL1114907', 'cis-p-Mentha-2,8-diene 1-ol', 'DTXSID50177519', 'CHEBI:171955', 'MKPMHJQMNACGDI-VHSXEESVSA-N', 'BCP12523', 'CS-M3276', '(1S,4R)-1-METHYL-4-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-OL', 'FD7167', 'AKOS006288260', 'DS-4115', 'AC-26319', 'HY-41094', 'P-MENTHA-2,8-DIEN-1-.BETA.-OL', 'EN300-7353864', 'P-MENTHA-2,8-DIEN-1-OL, (1S,4R)-', 'A846922', '(1S,4R)-4-Isoprenyl-1-methylcyclohex-2-en-1-ol', 'Q27252332', '(1S,4R)-1-methyl-4-(1-methylvinyl)-cyclohex-2-ene-1-ol', '(1S,4R)-4-Isopropenyl-1-methyl-cyclohex-2-en-1-ol', '22972-51-6', 'cis-Isolimonenol', '22972-51-6']	152.120115	2.2797	missing	mcebio	pluskal_mce_1D2_I15_id
RQJDUEKERVZLLU-UHFFFAOYSA-N	RQJDUEKERVZLLU	NCc1ccc(O)cc1	NCc1ccc(O)cc1	4-Hydroxybenzylamine	['4-Hydroxybenzylamine', '4-(aminomethyl)phenol', '696-60-6', '4-Aminomethyl-phenol', '4-hydroxybenzyl amine', 'para-Hydroxybenzylamine', '4-(Aminomethyl)-Phenol', '4-HOBA', 'p-hydroxybenzylamine', 'MFCD00870499', 'Phenol, 4-(aminomethyl)-', '7J7F85B7BI', 'CHEMBL202519', 'NSC-125720', '(4-HYDROXYPHENYL)METHANAMINIUM BROMIDE', '4-aminomethylphenol', 'UNII-7J7F85B7BI', 'a-Amino-p-cresol', '4-hyroxybenzylamine', '4-hydroxylbenzylamine', '4-hydroxy benzylamine', 'NSC 125720', '4 hydroxy amino toluene', '4-(amino methyl)phenol', '(4-hydroxyphenyl)methanamine', 'P-(AMINOMETHYL)PHENO', 'SCHEMBL63123', '4-(Aminomethyl)phenol, 9CI', 'DTXSID00219872', 'P-HYDROXYBENZENEMETHANAMINE', '4-HYDROXYBENZENEMETHANAMINE', 'CHEBI:173335', 'RQJDUEKERVZLLU-UHFFFAOYSA-N', 'P-CRESOL, .ALPHA.-AMINO-', 'BDBM50177412', 'CK2396', 'NSC125720', 'STK502926', 'AKOS000131573', '((4-HYDROXYPHENYL)METHYL)AMINE', '(4-hydroxyphenyl)methylammonium bromide', 'CS-W004078', 'HY-W004078', 'PS-5924', 'SB38361', 'AC-16618', 'BP-21023', 'PD096512', 'SY002006', '4-Hydroxybenzylamine, min. 98% by HPLC', 'DB-055316', 'AM20060931', 'EN300-44825', 'TETRAHYDRO-2H-PYRAN-4-YLACETYLCHLORIDE', 'A836589', 'J-513629', 'Q27268396', 'ACT01161', 'ALBB-004114', 'BB 0240833', 'FT-0632832', '4-Hydroxybenzylamine', '4-Hydroxybenzylamine', '696-60-6']	123.068414	0.33378	missing	mcebio	pluskal_mce_1D2_I15_id
OHBQPCCCRFSCAX-UHFFFAOYSA-N	OHBQPCCCRFSCAX	COc1ccc(OC)cc1	COc1ccc(OC)cc1	1,4-Dimethoxybenzene	['1,4-Dimethoxybenzene', '150-78-7', 'p-Dimethoxybenzene', 'p-Methoxyanisole', 'HYDROQUINONE DIMETHYL ETHER', 'Benzene, 1,4-dimethoxy-', 'Benzene, p-dimethoxy-', 'Quinol dimethyl ether', 'Dimethylhydroquinone ether', '4-Methoxyanisole', 'Dimethyl ether hydroquinone', '1,4-Dimethoxybenzol', 'USAF AN-9', 'Dimethyl hydroquinone', 'Anisole, p-methoxy-', 'Methyl p-methoxyphenyl ether', '1,4-dimethoxy-benzene', 'Dimethylether hydrochinonu', 'USAF uctl-1791', 'Hydroquinone, dimethyl ether', '1,4-dimethoxy benzene', 'FEMA No. 2386', 'NSC 7483', 'Dimethylolbenzimidazolon', 'MFCD00008401', '1,4-Dimethoxybenzene-D6', '4-Methoxyphenol, methyl ether', '24WC6T6X0G', '1,3-Bis(hydroxymethyl)-2-benzimidazolinone', 'DTXSID0022014', 'NSC-7483', 'DTXCID102014', 'CAS-150-78-7', 'CCRIS 5920', 'HSDB 4259', 'Dimethylether hydrochinonu [Czech]', 'EINECS 205-771-9', 'UNII-24WC6T6X0G', 'AI3-24139', 'p-Methoxy-Anisole', 'p-dimethoxy benzene', 'p-Dimethoxy-Benzene', 'para-dimethoxybenzene', 'Hydroquinone dimethyl', 'PDMXE', '1,4-di-methoxybenzene', 'p-Xylene dimethyl ether', 'hydroquinone dimethylether', 'para-dimethyl hydroquinone', 'EC 205-771-9', '1-Methoxy-4-methoxybenzene', 'SCHEMBL8489', 'Methyl 4-methoxyphenyl ether', 'WLN: 1OR DO1', 'MLS002454408', 'BENZENE,1,4-DIMETHOXY', 'CHEMBL1668604', 'SCHEMBL12015220', 'BDBM36302', 'NSC7483', 'P-DIMETHOXYBENZENE [FHFI]', 'CHEBI:179261', 'HMS2270C23', '1,4-Dimethoxybenzene, 99%, FG', 'STR02500', 'WLN: T56 BNVNJ B1Q D1Q', 'Tox21_201333', 'Tox21_302782', 'STK065405', 'AKOS000119956', 'CS-W016496', 'HY-W015780', 'NCGC00091220-01', 'NCGC00091220-02', 'NCGC00091220-03', 'NCGC00256564-01', 'NCGC00258885-01', '1,4-Dimethoxybenzene, analytical standard', 'HYDROQUINONE DIMETHYL ETHER [HSDB]', 'PD158325', 'SMR001252207', '2-Benzimidazolinone,3-bis(hydroxymethyl)-', 'DB-013768', '1, 3-Bis(hydroxymethyl)-2-benzimidazolinone', 'D0629', 'NS00002609', '1,4-Dimethoxybenzene, ReagentPlus(R), 99%', 'EN300-16130', 'D70298', '1,4-Dimethoxybenzene Hydroquinone dimethyl ether', 'A809075', 'Q4545697', 'W-108072', '1,4-Dimethoxybenzene, Vetec(TM) reagent grade, 98%', 'Z53833835', 'F1908-0181', 'InChI=1/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H', '1,4-Dimethoxybenzol; 4-Methoxyanisole; DMB;Hydroquinone Dimethyl Ether; Methyl 4-Methoxyphenyl Ether', '42500-66-3', '24658-26-2', '1,4-Dimethoxybenzene-[d6]', 'FT-0606887', '1,4-Dimethoxybenzene', '1,4-Dimethoxybenzene', '150-78-7']	138.06808	0.77898	missing	mcebio	pluskal_mce_1D2_I15_id
LPATWVFSBNDSHR-CQSZACIVSA-N	LPATWVFSBNDSHR	CNC(=O)C(C)Cn1cnc2c(cc(-c3cc(NS(=O)(=O)c4c(Cl)cc(F)cc4)c(OC)nc3)cc2)c1=O	CNC(=O)[C@H](C)Cn1cnc2c(cc(-c3cc(NS(=O)(=O)c4c(Cl)cc(F)cc4)c(OC)nc3)cc2)c1=O	PI3Kalpha-IN-4	['PI3Kalpha-IN-4', 'PI3K|A-IN-4', 'CHEMBL4632970', '2322293-83-2', 'SCHEMBL22447518', 'PI3K??-IN-4', 'BDBM50543100', 'AKOS040754681', 'MS-30178', 'HY-131345', 'CS-0133447', 'G17651', '(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxypyridin-3-yl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide', 'PI3Kα-IN-4', 'PI3Kalpha-IN-4', 'PI3Kα-IN-4', '2322293-83-2']	559.109246	2.5829200000000005	both	mcebio	pluskal_mce_1D2_I15_id
BIJNHUAPTJVVNQ-UHFFFAOYSA-N	BIJNHUAPTJVVNQ	Oc1c2ccc3cccc4c3c2c(cc1)cc4	Oc1c2ccc3cccc4c3c2c(cc1)cc4	1-HYDROXYPYRENE	['1-HYDROXYPYRENE', '5315-79-7', 'Pyren-1-ol', '1-Pyrenol', '3-Hydroxypyrene', 'pyrenol', '1-Hydroxy pyrene', 'DTXSID1038298', 'CHEBI:34093', 'N2H6O5V707', 'MFCD00044543', 'NSC-30968', '63021-84-1', 'hydroxypyrene', 'NSC 30968', 'UNII-N2H6O5V707', '3-Oxypyren', '1-Hydroxypyrene, 98%', 'BIDD:ER0523', 'BIDD:GT0133', 'SCHEMBL218996', 'CHEMBL3184813', 'DTXCID9018298', 'NSC30968', 'Tox21_300617', 'Pyren-1-ol;1-Hydroxypyrene1-Pyrenol', 'AKOS015905692', 'CS-W014791', 'HY-W014075', 'SB67012', 'NCGC00248108-01', 'NCGC00254432-01', 'DS-14633', 'PD158310', 'SY045995', 'CAS-5315-79-7', 'AM20040642', 'H1435', 'NS00014602', 'A24650', 'I10264', 'Q21099650', '1-Hydroxypyrene, certified reference material, TraceCERT(R)', '1-Pyrenol; 1-Hydroxypyrene; 3-Hydroxypyrene; 3-Pyrenol; NSC 30968', 'FT-0607935', 'FT-0670072', '1-HYDROXYPYRENE', '1-Hydroxypyrene', '5315-79-7']	218.073165	2.5419300000000007	both	mcebio	pluskal_mce_1D2_I15_id
VEYJKJORLPYVLO-RYUDHWBXSA-N	VEYJKJORLPYVLO	CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O	CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	Val-Tyr	['Val-Tyr', '3061-91-4', 'H-VAL-TYR-OH', 'L-valyl-L-tyrosine', 'Valyltyrosine', '(S)-2-((S)-2-Amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid', 'valyl-tyrosine', 'CHEMBL90069', 'CHEBI:73703', '(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid', 'VY dipeptide', 'V-Y Dipeptide', 'L-Val-L-Tyr', 'Val-L-Tyr, L-', 'Valine Tyrosine dipeptide', 'Valine-Tyrosine dipeptide', 'Ang(3-4)', 'SCHEMBL4273366', 'DTXSID50874591', 'VY', 'BDBM50169147', 'MFCD00037182', '(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid', 'AKOS010408835', 'CS-W010054', 'HY-W009338', 'AS-56393', 'A876134', 'Q27143866', '(S)-2-((S)-2-Amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoicacid', '(S)-2-((S)-2-Amino-3-methyl-butyrylamino)-3-(4-hydroxy-phenyl)-propionic acid', '2-(2-Amino-3-methyl-butyrylamino)-3-(4-hydroxy-phenyl)-propionic acid (0.75CF3COOH)', 'V-Y', 'L-Val-L-Tyr-OH', 'Val-Tyr', 'H-Val-Tyr-OH', '3061-91-4']	280.142307	-0.0297199999999995	both	mcebio	pluskal_mce_1D2_I15_id
UBQNRHZMVUUOMG-UHFFFAOYSA-N	UBQNRHZMVUUOMG	NS(=O)(=O)Cc1noc2ccccc12	NS(=O)(=O)Cc1noc2ccccc12	zonisamide	['zonisamide', '68291-97-4', 'Zonegran', '1,2-Benzisoxazole-3-methanesulfonamide', 'Exceglan', 'Excegram', '1,2-benzoxazol-3-ylmethanesulfonamide', 'Excegran', 'AD-810', 'Zonisamida', 'Zonisamidum', 'Zonisamidum [Latin]', 'Zonisamida [Spanish]', 'CI-912', '3-(Sulfamoylmethyl)-1,2-benzisoxazole', 'benzo[d]isoxazol-3-ylmethanesulfonamide', 'PD-110843', 'ZONISADE', 'PD 110843', 'HSDB 7293', 'C8H8N2O3S', 'BRN 1077076', 'DTXSID9046023', 'CHEBI:10127', 'N03AX15', '1-(1,2-Benzoxazol-3-Yl)methanesulfonamide', 'UNII-459384H98V', '1-(1,2-benzisoxazol-3-yl)methanesulfonamide', 'CHEMBL750', 'SPR_2', 'Benzo[d]isoxazol-3-yl-methanesulfonamide', '459384H98V', 'DTXCID7026023', 'Zonisamidum (Latin)', 'Zonisamide [USAN:USP:INN:BAN:JAN]', '1,2-Benzisoxazol-3-ylmethanesulfonamide', 'NCGC00159319-02', 'NCGC00159319-04', 'ZONISAMIDE (MART.)', 'ZONISAMIDE [MART.]', 'ZONISAMIDE (USP-RS)', 'ZONISAMIDE [USP-RS]', 'Tremode', 'Trerief', 'ZONISAMIDE (USP MONOGRAPH)', 'ZONISAMIDE [USP MONOGRAPH]', 'Zonisamide (USAN:USP:INN:BAN:JAN)', 'Benzo(d)isoxazol-3-yl-methanesulfonamide', 'AD 810', 'CI 912', 'Excegran (TN)', 'SMR000596519', 'Zonisamide (ZNS)', 'CAS-68291-97-4', 'SR-01000837537', 'Zonisamide, ZNS', 'AD-810N', 'Zonisamide, 1', 'MFCD00865316', 'ZONISAMIDE [MI]', 'ZONISAMIDE [INN]', 'ZONISAMIDE [JAN]', 'ZONISAMIDE [HSDB]', 'ZONISAMIDE [USAN]', 'ZONISAMIDE [VANDF]', 'E-2090', 'ZONISAMIDE [WHO-DD]', 'BIDD:PXR0183', 'SCHEMBL35458', 'MLS001195632', 'MLS001306491', 'BIDD:GT0708', 'ZONISAMIDE [EMA EPAR]', 'GTPL7047', 'Zonisamide (JP17/USP/INN)', 'ZONISAMIDE [ORANGE BOOK]', 'BDBM10888', 'HMS2089O07', 'HMS2235L13', 'HMS3259N09', 'HMS3269F21', 'HMS3413L09', 'HMS3657E03', 'HMS3677L09', 'HMS3714E19', 'HMS3742M15', 'HMS3884I17', 'Zonisamide 1.0 mg/ml in Methanol', 'BCP28480', 'HY-B0124', 'Tox21_111569', 'BBL010040', 'HB0675', 's1445', 'STK711131', 'AKOS001312269', 'Tox21_111569_1', 'AC-1413', 'CCG-220669', 'CS-1888', 'DB00909', 'KS-1142', 'NC00637', '(1,2-benzoxazol-3-yl)methanesulfonamide', 'NCGC00159319-03', 'BZ164593', 'NS00000539', 'SW199135-2', 'Z0026', 'EN300-50288', 'C07504', 'C76163', 'D00538', 'AB00876297-09', 'AB00876297-10', 'AB00876297_11', 'Zonisamide pound>>CI-912 pound>>PD 110843', 'A836085', 'Q219957', 'Q-201948', 'SR-01000837537-2', 'SR-01000837537-3', 'SR-01000837537-8', 'BRD-K48300629-001-03-8', 'Z223042524', 'FT-0601524', 'FT-0675931', 'AD 810; CI 912', 'zonisamide', 'Zonisamide', '68291-97-4']	212.025563	0.13317	negative	mcebio	pluskal_mce_1D2_I15_id
GVPWHKZIJBODOX-UHFFFAOYSA-N	GVPWHKZIJBODOX	c1ccc(CSSCc2ccccc2)cc1	c1ccc(CSSCc2ccccc2)cc1	Dibenzyl disulfide	"['Dibenzyl disulfide', '150-60-7', 'Benzyl disulfide', 'Disulfide, bis(phenylmethyl)', '1,2-dibenzyldisulfane', 'Dibenzyl disulphide', 'Benzyl bisulfide', 'Dibenzyldisulfid', 'Di(phenylmethyl)disulfide', '(benzyldisulfanyl)methylbenzene', 'DISULFIDE, DIBENZYL', 'Bis(phenylmethyl) disulfide', '1,4-Diphenyl-2,3-dithiabutane', 'Di(phenylmethyl) disulfide', 'Benzyldisulfide', 'alpha-(Benzyldithio)toluene', 'Dibenzyldisulfide', '1,4-Diphenyl-2,3-dithiobutane', '[(Benzyldisulfanyl)methyl]benzene', 'Diphenylmethyl disulfide', 'FEMA No. 3617', 'NSC 6841', '.alpha.-(Benzyldithio)toluene', 'NSC 677465', 'BDS', ""4,4'-Biphenyldiglyoxal disodium bisulfite"", ""1,1'-[dithiobis(methylene)]dibenzene"", 'NSC-677465', 'ghl.PD_Mitscher_leg0.312', ""1,1'-(disulfanediyldimethanediyl)dibenzene"", 'CHEBI:72752', 'NSC-6841', 'NSC677465', 'BG7680605N', 'Dibenzyldisulfid [Czech]', 'CCRIS 6924', 'EINECS 205-764-0', 'benzyl disulphide', 'dibenzyldisulphide', 'UNII-BG7680605N', 'dibenzyl-disulfide', '1,3-dithiabutane', 'Benzyl disulfide, 8CI', 'Benzyl disulfide (8CI)', 'Dibenzyl disulfide, 98%', 'WLN: R1SS1R', 'DAILUBE S 700', 'Benzyl disulfide, 98%, FG', 'benzyldisulfanyl-methyl-benzene', 'SCHEMBL160895', 'CHEMBL121047', 'BENZYL DISULFIDE [FHFI]', 'DIBENZYL DISULFIDE [MI]', 'DTXSID6059738', 'FEMA 3617', 'NSC6841', 'BENZYL DISULFIDE [USP-RS]', 'Bis(phenylmethyl) disulfide, 9CI', '[(Benzyldisulfanyl)methyl]benzene #', 'MFCD00004783', 'STK831913', 'AKOS005177808', 'CS-W010232', 'Dibenzyl disulfide, analytical standard', 'HY-W009516', 'DB-003625', 'B0417', 'NS00020151', 'EN300-16500', 'D77707', 'A809057', 'Dibenzyl disulfide 2 microg/mL in Transformer Oil', 'Dibenzyl disulfide 10 microg/mL in Transformer Oil', 'J-008720', 'Q27140119', 'Z55949860', 'Benzyl disulfide, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H', 'Dibenzyl persulfide', 'benzyldisulfanylmethylbenzene', '1-[(benzyldisulfanyl)methyl]benzene', 'FT-0624652', 'Dibenzyl disulfide', 'Dibenzyl disulfide', '150-60-7']"	246.053692	4.658780000000004	missing	mcebio	pluskal_mce_1D2_I15_id
FWWQKRXKHIRPJY-UHFFFAOYSA-N	FWWQKRXKHIRPJY	CCCCCCCCCCCCCCCCCC=O	CCCCCCCCCCCCCCCCCC=O	OCTADECANAL	['OCTADECANAL', 'Stearaldehyde', '638-66-4', 'Stearyl aldehyde', 'Octadecyl aldehyde', 'n-Octadecanal', 'Octadecanaldehyde', '1-octadecanal', 'PH4GZ7JT4C', 'MFCD03790007', 'NSC-68100', 'EINECS 211-346-9', 'NSC 68100', '1--Octadecanal', 'UNII-PH4GZ7JT4C', 'SCHEMBL3471', 'CHEBI:17034', 'DTXSID60213250', 'NSC68100', 'LMFA06000098', 'AKOS025212736', 'CS-W004307', 'HY-W004307', 'AS-56476', 'NS00022609', 'O0368', 'C01838', 'H11152', 'Q7076690', 'OCTADECANAL', 'Octadecanal', '638-66-4']	268.276616	6.446800000000007	missing	mcebio	pluskal_mce_1D2_I15_id
HTQMVQVXFRQIKW-UHFFFAOYSA-N	HTQMVQVXFRQIKW	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	candesartan	"['candesartan', '139481-59-7', 'CV-11974', ""1-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid"", '2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid', 'CV 11974', 'UNII-S8Q36MD2XX', 'S8Q36MD2XX', 'NSC-759858', '2-Ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid', 'CANDEMORE', 'CHEBI:3347', 'DTXSID0022725', 'HSDB 7520', 'TCV-116 (prodrug)', 'CHEMBL1016', 'DTXCID202725', 'EC 604-138-8', 'MFCD00864463', 'NSC 759858', ""1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'NCGC00167474-01', ""1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid"", 'C24H20N6O3', '[3H]candesartan', '2-Ethoxy-1-((2-(1H-tetrazole-5-yl)biphenyl-4-yl)methyl)-1H-benzamidazole-7-carboxylic acid.', ""2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid"", ""1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid"", ""2-(ethyloxy)-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl)-1H-benzimidazole-7-carboxylic acid"", 'Candesartan [INN]', 'CAS-139481-59-7', 'SR-05000001447', 'Candesartan (USAN/INN)', 'candesartanum', 'Candesartan [USAN:INN:BAN]', ""2-ethoxy-1-((2'-(1H-tetrazol-5-yl)biphenyl-4ethyl))-1H-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl]}-1H-benzimidazole-7-carboxylic acid"", '2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-benzimidazolecarboxylic acid', ""2-ethoxy-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid"", '2-ethoxy-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid', ""2-ethoxy-7-carboxy-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylbenzimidazole"", 'Candesartan- Bio-X', 'CELEXETIL', 'candesartan (Atacand)', 'KS-5003', 'CANDESARTAN [MI]', 'CANDESARTAN [HSDB]', 'CANDESARTAN [USAN]', 'CANDESARTAN [VANDF]', 'SCHEMBL3938', '2-ethoxy-3-[[4-[2-(1h-tetrazol-5-yl)phenyl]phenyl]methyl]-3h-benzoimidazole-4-carboxylic acid', 'CANDESARTAN [WHO-DD]', 'GTPL587', 'Candesartan 100 microg/mL in Acetonitrile:Methanol', 'MLS003915631', 'MLS004774041', 'BIDD:GT0350', 'GTPL6907', 'C09CA06', 'BCPP000302', 'HMS2089M22', 'HMS3651C13', 'HMS3715F13', 'Pharmakon1600-01502288', 'BCP01137', 'HY-B0205', 'STR09609', 'Tox21_112478', 'BDBM50240609', 'NSC755311', 'NSC759858', 's1578', 'AKOS015888154', 'AKOS025117340', 'Tox21_112478_1', 'AB07470', 'AM84369', 'BCP9000479', 'CCG-213059', 'CCG-269122', 'DB13919', 'NSC-755311', 'NCGC00167474-02', 'NCGC00167474-04', 'NCGC00167474-06', ""2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid (Candesartan)"", '2-Ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl] methyl]-3H-benzoimidazole-4-carboxylic acid', 'BC164271', 'SMR002203608', 'SMR003500711', 'SY065768', 'NS00009281', 'SW199612-2', 'C07468', 'D00522', 'AB01275447-01', 'AB01275447_02', 'AB01275447_03', 'EN300-6491073', 'A807545', 'A808309', 'L000156', 'Q415970', 'J-007281', 'SR-05000001447-1', 'SR-05000001447-2', 'SR-05000001447-5', 'CANDESARTAN CILEXETIL IMPURITY G [EP IMPURITY]', 'Z1741968269', ""2-Ethoxy-1-[[2'-(1 H-tetrazol-5-yl)biphenyl-4-yl]methyl]-benzimidazole-7-carboxylic acid"", ""2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-benzimidazole-7-carboxylic acid"", ""2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid"", ""2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzimidazole-4-carboxylic acid"", ""1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylicacid"", '1-[(2 inverted exclamation mark -(5-Tetrazolyl)-4-biphenylyl)methyl]-2-ethoxybenzimidazole-7-carboxylic Acid', '2-ethoxy-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylic acid', ""2-ethoxy-1-[[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid"", ""2-ethoxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid"", '2-Ethoxy-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)-3H-benzoimidazole-4-carboxylic Acid', ""2-ethoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", ""2-Ethoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid(CV-11974)"", ""2-Ethoxy-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", ""2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", 'Blopress', '2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid', 'Candesartan-[d5]', ""2-ethoxy-1-[[2'-(1h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-benzimidazole-7-carboxylic acid"", 'Candesartan - Atacand', 'ACT02607', 'C-266', 'FT-0602912', '2-Ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.', 'candesartan', 'Candesartan', '139481-59-7']"	440.159689	2.26831	both	mcebio	pluskal_mce_1D2_I16_id
QNGNSVIICDLXHT-UHFFFAOYSA-N	QNGNSVIICDLXHT	CCc1ccc(C=O)cc1	CCc1ccc(C=O)cc1	4-ETHYLBENZALDEHYDE	['4-ETHYLBENZALDEHYDE', '4748-78-1', 'p-Ethylbenzaldehyde', 'Benzaldehyde, 4-ethyl-', '4-ethyl benzaldehyde', '4-EthYl-Benzaldehyde', 'Ethylbenzaldehyde, p-', 'Ebal', 'Ethyl benzaldehyde', 'Ethyl-benzaldehyde', 'FEMA No. 3756', 'BENZALDEHYDE,4-ETHYL', '289PPW3SG4', 'DTXSID0047080', 'MFCD00006956', 'Benzaldehyde, P-ethyl-', 'UNII-289PPW3SG4', 'EINECS 225-268-8', 'p-ethyl-benzaldehyde', 'p-Ethylbenzaldehyde, d', '4-Ethylbenzaldehyde, 98%', 'SCHEMBL154747', '4-Ethylbenzaldehyde, >=97%', 'CHEMBL1887227', 'DTXCID8027080', 'BDBM85650', 'FEMA 3756', 'CHEBI:167400', '4-ETHYLBENZALDEHYDE [FHFI]', 'STR03104', 'Tox21_302332', 'STL194069', 'AKOS000119441', 'CS-W013373', 'HY-W012657', '4-Ethylbenzaldehyde, analytical standard', 'NCGC00188249-01', 'NCGC00256075-01', 'AC-15538', 'BP-10970', 'PD158296', 'SY010642', 'CAS-4748-78-1', 'DB-051456', 'E0325', 'NS00012373', 'EN300-20311', 'E78175', 'A827244', 'Q4637128', 'F2190-0624', 'Z104477712', 'InChI=1/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H', 'FT-0618399', 'FT-0651915', '4-ETHYLBENZALDEHYDE', '4-Ethylbenzaldehyde', '4748-78-1']	134.073165	1.95208	missing	mcebio	pluskal_mce_1D2_I16_id
OJRLTEJFYMZKQB-UHFFFAOYSA-N	OJRLTEJFYMZKQB	N#Cc1c(C(F)(F)F)c([N+](=O)[O-])c(-c2cc([N+](=O)[O-])ccc2)[nH]c1=O	N#Cc1c(C(F)(F)F)c([N+](=O)[O-])c(-c2cc([N+](=O)[O-])ccc2)[nH]c1=O	SynuClean-D	['SynuClean-D', '685121-45-3', '5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile', 'SynuClean D', 'SC-D', 'OJRLTEJFYMZKQB-UHFFFAOYSA-N', 'CCG-50056', 'AKOS038557251', 'AKOS040739543', 'BS167479', 'MS-25503', 'HY-124876', 'CS-0088742', 'G16465', 'SR-01000639464-1', '2-hydroxy-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)nicotinonitrile', '5-Nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile', 'SynuClean-D', 'SynuClean-D', '685121-45-3']	354.021204	2.39801	negative	mcebio	pluskal_mce_1D2_I16_id
RRJDFENBXIEAPD-UHFFFAOYSA-N	RRJDFENBXIEAPD	CC(=O)Nc1ccc(C(=O)Nc2c(N)cc(F)cc2)cc1	CC(=O)Nc1ccc(C(=O)Nc2c(N)cc(F)cc2)cc1	BRD3308	['BRD3308', '1550053-02-5', '4-acetamido-N-(2-amino-4-fluorophenyl)benzamide', '4-Acetylamino-N-(2-amino-4-fluorophenyl)-benzamide', 'CHEMBL4293858', 'SCHEMBL15551809', 'RRJDFENBXIEAPD-UHFFFAOYSA-N', 'BDBM178100', 'BRD 3308', 'EX-A3464', 's8962', 'AKOS040759343', 'NCGC00507717-01', 'AC-36410', 'BB168411', 'HY-19618', 'MS-24102', 'BRD3308, >=98% (HPLC)', 'DB-166484', 'CS-0015975', 'D84119', '4-(Acetylamino)-N-(2-amino-4-fluorophenyl)benzamide', 'N-(2-AMINO-4-FLUOROPHENYL)-4-ACETAMIDOBENZAMIDE', 'BRD3308', 'BRD3308', '1550053-02-5']	287.107005	1.4220599999999997	both	mcebio	pluskal_mce_1D2_I16_id
JZVFJDZBLUFKCA-FXIAWGAOSA-N	JZVFJDZBLUFKCA	CCC(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	alpha-Spinasterol	['alpha-Spinasterol', 'Spinasterol', '481-18-5', 'Bessisterol', 'alpha-Spinasterin', 'Hitodesterol', 'a-Spinasterol', '5-alpha-Stigmasta-7,22-dien-3-beta-ol, (E)-', 'UNII-0LG993QX1A', '0LG993QX1A', '(3-beta,5-alpha,22E)-Stigmasta-7,22-dien-3-ol', 'CHEMBL487783', 'CHEBI:10333', 'Stigmasta-7,22E-dien-3beta-ol', 'Stigmasta-7,22-dien-3-ol, (3-beta,5-alpha,22E)-', '24R-ethyl-5alpha-cholesta-7,22E-dien-3beta-ol', '.alpha.-Spinasterol', 'Spinosterol', 'Stigmasta-7,22-dien-3-ol, (3b,5a,22E)-', '.ALPHA.-SPINASTERIN', '(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'SCHEMBL232490', '.ALPHA.-SPINASTEROL [MI]', '17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'delta7,22-STIGMASTAN-3beta-OL', 'HY-N6962', 'BDBM50275507', 'LMST01040126', 'AKOS024458312', '5alpha-Stigmasta-7,22-dien-3beta-ol', '5-alpha-stigmasta-7,22-diene-3beta-ol', '(3S,5S,9R,10S,13R,14R,17R)-17-((2R,5S,E)-5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '1ST13004', 'MS-27135', 'CS-0028716', '.DELTA.7,22-STIGMASTAN-3.BETA.-OL', 'C08840', 'F20840', '7,22,5alpha-Cholestadien-24beta-ethyl-3beta-ol', '5.ALPHA.-STIGMASTA-7,22-DIEN-3.BETA.-OL', 'Q15269695', '5-.ALPHA.-STIGMASTA-7,22-DIEN-3-.BETA.-OL, (E)-', '(3-.BETA.,5-.ALPHA.,22E)-STIGMASTA-7,22-DIEN-3-OL', 'STIGMASTA-7,22-DIEN-3-OL, (3-.BETA.,5-.ALPHA.,22E)-', '4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2-(1H-tetazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylicacid(5-Methyl-2-oxo-1,3-dioxol-4-yl)methylester', 'Condrillasterol', 'DTXSID801044364', '(22Z)-5alpha-Stigmasta-7,22-dien-3beta-ol', '(3?,5?,22E)-Stigmasta-7.22-dien-3-ol', '(3beta,5alpha,22E)-Stigmasta-7,22-dien-3-ol', '54482-55-2', 'α-Spinasterol', 'alpha-Spinasterol', 'α-Spinasterol', '481-18-5']	412.370516	7.8008000000000095	missing	mcebio	pluskal_mce_1D2_I16_id
HSDSKVWQTONQBJ-UHFFFAOYSA-N	HSDSKVWQTONQBJ	CC(=O)c1c(C)cc(C)cc1	CC(=O)c1c(C)cc(C)cc1	2',4'-Dimethylacetophenone	"[""2',4'-Dimethylacetophenone"", '89-74-7', '1-(2,4-DIMETHYLPHENYL)ETHANONE', '2,4-Dimethylacetophenone', 'Ethanone, 1-(2,4-dimethylphenyl)-', 'Acetyl-m-xylene', '4-Acetyl-m-xylene', ""Acetophenone, 2',4'-dimethyl-"", '1-(2,4-Dimethylphenyl)ethan-1-one', 'FEMA No. 2387', 'Methyl 2,4-dimethylphenyl ketone', '2,4-dimethylacetophenon', '(2,4-Dimethylphenyl)ethanone', '8K29ME27YA', 'MFCD00003571', 'NSC-15333', 'UNII-8K29ME27YA', 'NSC15333', 'EINECS 201-935-9', 'NSC 15333', 'AI3-20801', '2,4-dimethyl-acetophenone', ""Acetophenone,4'-dimethyl-"", 'SCHEMBL96218', ""2',4'-Dimethyl-Acetophenone"", ""2'',4''-Dimethylacetophenone"", 'CHEMBL541939', 'DTXSID9058997', 'FEMA 2387', 'AMY7076', 'CHEBI:195895', '1-(2,4-dimethylphenyl)-ethanone', '1-(2,4-dimethyl-phenyl)-ethanone', ""2',4'-Dimethylacetophenone, 96%"", 'STR06914', '1-(2,4-Dimethylphenyl)ethanone #', 'CK2555', 'STK411181', 'AKOS000120519', '1-(2,4-Dimethylphenyl)ethanone, 9CI', '2,4-(CH3)2C6H3-COCH3', 'CS-W016334', 'HY-W015618', '2,4-DIMETHYLACETOPHENONE [FHFI]', ""Acetophenone, 2',4'-dimethyl- (8CI)"", 'AC-11737', 'PD158323', 'SY013632', ""2',4'-Dimethylacetophenone, >=96%, FG"", 'DB-003233', 'D1879', 'NS00021382', 'EN300-20896', 'W-100360', 'Q27270656', 'F0001-2200', ""1-(2,4-dimethylphenyl)ethanone;2',4'-Dimethylacetophenone"", '2 inverted exclamation mark ,4 inverted exclamation mark -Dimethylacetophenone', ""2',4'-dimethyl acetophenone"", 'FT-0610165', ""2',4'-Dimethylacetophenone"", ""2',4'-Dimethylacetophenone"", '89-74-7']"	148.088815	2.3419100000000004	missing	mcebio	pluskal_mce_1D2_I16_id
WMPDAIZRQDCGFH-UHFFFAOYSA-N	WMPDAIZRQDCGFH	COc1cccc(C=O)c1	COc1cccc(C=O)c1	3-Methoxybenzaldehyde	['3-Methoxybenzaldehyde', '591-31-1', 'M-ANISALDEHYDE', 'm-Methoxybenzaldehyde', '3-Anisaldehyde', 'Benzaldehyde, 3-methoxy-', 'Metamethoxybenzaldehyde', '3-Methoxy-benzaldehyde', 'MFCD00003361', '8ZAO7S0IVH', 'DTXSID5044447', 'NSC-43794', 'CCRIS 960', '3-Methoxy benzaldehyde', 'META-ANISALDEHYDE', 'EINECS 209-712-8', 'UNII-8ZAO7S0IVH', 'NSC 43794', 'BRN 0606013', 'm-anisaldeyde', 'm-anis-aldehyde', 'AI3-52556', 'm-Anisic aldehyde', '3-methoxybenzaldehde', '3-methoxybenzaldhyde', '5-methoxybenzaldehyde', '3-methyoxybenzaldehyde', 'm-Anisaldehyde, 8CI', 'm-Methoxy benzaldehyde', 'meta-methoxybenzaldehyde', 'm-Anisaldehyde, 97%', 'ANISALDEHYDE, M-', '3-(methyloxy)benzaldehyde', '(3-methoxyphenyl)methanone', 'm-Anisaldehyde, >=97%', 'SCHEMBL23188', '4-08-00-00241 (Beilstein Handbook Reference)', 'CHEMBL22585', 'BENZALDEHYDE, M-METHOXY-', 'DTXCID3024447', 'CHEBI:136805', 'm-Anisaldehyde, analytical standard', '3-METHOXYPHENYLCARBOXALDEHYDE', 'NSC43794', 'STR00150', 'Tox21_302136', 'STK397887', 'AKOS000119666', 'AB00318', 'AC-2427', 'AM87084', 'CS-W007346', 'HY-W007346', 'PS-3206', 'NCGC00255778-01', 'CAS-591-31-1', 'SY001070', 'm-Anisaldehyde, purum, >=97.0% (GC)', 'DB-024443', 'A0478', 'NS00018668', 'EN300-16136', 'D70836', 'A832179', 'J-521677', 'Q27271232', 'Z53836050', 'F2190-0576', 'InChI=1/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H', '3-methoxybenzaldehyd', '3-methyoxy-benzaldehyde', 'ACT07000', 'FT-0615983', '3-Methoxybenzaldehyde', 'm-Anisaldehyde', '591-31-1']	136.052429	0.99058	missing	mcebio	pluskal_mce_1D2_I16_id
IHYJTAOFMMMOPX-LURJTMIESA-N	IHYJTAOFMMMOPX	CC(=O)NC(C(=O)O)C(C)C	CC(=O)N[C@H](C(=O)O)C(C)C	N-Acetyl-L-valine	['N-Acetyl-L-valine', '96-81-1', 'Ac-Val-OH', 'N-Acetylvaline', 'Acetyl-L-Valine', 'Acetylvaline', 'L-Valine, N-acetyl-', '(2S)-2-acetamido-3-methylbutanoic acid', '(S)-2-Acetamido-3-methylbutanoic acid', 'N-Acetyl Valine', 'Valine, N-acetyl-, L-', 'U83P7H9HV3', 'n-acetyl-Valine', 'Ac-L-Val-OH', 'AC-VAL', 'UNII-U83P7H9HV3', 'MFCD00066066', 'N-Acyl-Valine', 'EINECS 202-537-8', 'L-N-ACETYLVALINE', 'SCHEMBL132349', 'S-(-)-N-ACETYLVALINE', 'CHEBI:21565', 'DTXSID40914697', 'HMS1719J05', 'EINECS 221-321-4', 'AKOS001078320', 'AKOS015837737', 'AM82366', 'CS-W016182', 'GS-3342', 'HY-W015466', 'NSC 122016', '(S)-2-acetylamino-3-methylbutyric acid', 'NCGC00323030-01', 'TS-03593', 'N-alpha-Actetyl-L-valine (Ac-L-Val-OH)', 'NS00081955', 'A-1897', 'EN300-297451', 'O10207', 'AB01318387-02', 'J-300293', 'W-100131', 'Q27290813', 'Z57032483', 'N-Acetyl-L-valine', 'Acetylvaline', '96-81-1']	159.089543	0.2316999999999998	negative	mcebio	pluskal_mce_1D2_I16_id
AAFLALGGEYRGTR-UHFFFAOYSA-N	AAFLALGGEYRGTR	CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC	CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC	544450-68-2	['544450-68-2', 'COR659', 'METHYL 2-(4-CHLOROBENZAMIDO)-4-ETHYL-5-METHYLTHIOPHENE-3-CARBOXYLATE', 'CHEMBL2349633', '2-(4-Chloro-benzoylamino)-4-ethyl-5-methyl-th iophene-3-carboxylic acid methyl ester', 'Oprea1_692045', 'SCHEMBL25399400', 'EX-A4373', 'BDBM50506766', 'STK432329', 'AKOS003287010', 'methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate', '2-(4-Chlorobenzoylamino)-4-ethyl-5-methylthiophene-3-carboxylic acid methyl ester', 'BS-46592', 'HY-137204', 'CS-0137045', 'F76505', 'methyl 2-{[(4-chlorophenyl)carbonyl]amino}-4-ethyl-5-methylthiophene-3-carboxylate', '544450-68-2', 'COR659', '544450-68-2']	337.053942	3.711770000000003	positive	mcebio	pluskal_mce_1D2_I16_id
QWQSMEDUZQDVLA-KPHNHPKPSA-N	QWQSMEDUZQDVLA	C=C1C(=O)OC23C1CCC(C)C2CCC1(C)OC13	C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31	Arteannuin B	"['Arteannuin B', '50906-56-4', ""(1aR,1bR,4aS,7R,7aS,9aR)-7,9a-Dimethyl-4-methylenedecahydro-3H-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3-one"", '(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one', 'MLS002473311', 'CHEMBL515516', 'SCHEMBL23843641', 'HMS2205O03', 'HY-N2016', 'AKOS015955729', 'NCGC00247569-01', 'AC-34619', 'SMR001397393', 'CS-0018336', '(1R,5S,8R,9S,12R,14R)-8,12-DIMETHYL-4-METHYLIDENE-2,13-DIOXATETRACYCLO[7.5.0.0(1),?.0(1)(2),(1)?]TETRADECAN-3-ONE', '(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.0?,?.0??,??]tetradecan-3-one', '3H-Oxireno(7,8)naphtho(8a,1-b)furan-3-one, decahydro-7,9a-dimethyl-4-methylene-, (1aR-(1aalpha,1bR*,4abeta,7beta,7abeta,9aalpha))-', 'MFCD09859140', '108944-56-5', 'Arteannuin B', 'Arteannuin B', '50906-56-4']"	248.141244	2.4518000000000004	positive	mcebio	pluskal_mce_1D2_I17_id
FBJQEBRMDXPWNX-FYHZSNTMSA-N	FBJQEBRMDXPWNX	OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Isomaltotriose	['Isomaltotriose', '3371-50-4', 'Isomaltosaccharide', 'MFCD00070623', 'alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-D-glucose', '(3R,4S,5S,6R)-6-((((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', '455-50-5', 'Glc(a1-6)Glc(a1-6)Glc', 'Isomaltotriose, >=98% (TLC)', 'Isomaltotriose, DP3, analytical standard', 'I0329', 'C02160', 'T72321', 'W-202383', 'N_FULL_30000000000000_GS_3549', 'alpha-D-Glucosyl-[1->6]-alpha-D-glucosyl-[1->6]-D-glucose', 'alpha-D-Glucosyl-[1-->6]-alpha-D-glucosyl-[1-->6]-D-glucose', 'alpha-D-gluco-hexopyranosyl-(1->6)-alpha-D-gluco-hexopyranosyl-(1->6)-D-gluco-hexopyranose', '(3R,4S,5S,6R)-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', '6-O-[6-O-(alpha-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-D-glucopyranose', 'WURCS=2.0/2,3,2/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2/a6-b1_b6-c1', 'Isomaltotriose', 'Isomaltotriose', '3371-50-4']	504.169035	-7.572999999999989	both	mcebio	pluskal_mce_1D2_I17_id
UWQYBLOHTQWSQD-UHFFFAOYSA-N	UWQYBLOHTQWSQD	CC(C)=CCc1c(-c2c(O)cc(O)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O	CC(C)=CCc1c(-c2c(O)cc(O)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O	Mulberrin	['Mulberrin', '62949-79-5', 'Kuwanon C', 'Kuwanonc', 'Norartocarpin', '2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one', 'CHEMBL518543', '2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one', 'Kuwanon C, 4', 'KUWANON-C', 'Mulberrin (Kuwanon C)', 'MEGxp0_001037', 'SCHEMBL3680736', 'ACon0_000342', 'ACon1_001122', 'DTXSID20212148', 'HY-N3513', 'BDBM50242015', 'LMPK12110895', 'AKOS032948822', '2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-8-((Z)-3-methyl-but-2-enyl)-3-(3-methyl-but-2-enyl)-1-benzopyran-4-one', '2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-((Z)-3-methyl-but-2-enyl)-3-(3-methyl-but-2-enyl)-1-benzopyran-4-one', 'AC-34767', 'AS-83124', '1ST177762', 'CS-0023685', 'A917541', 'BRD-K55131635-001-01-3', '2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one', '2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI', 'MulberrinNorartocarpin; 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one', 'Kuwanon CKuwanon C', 'FT-0775770', 'Mulberrin', 'Mulberrin', '62949-79-5']	422.172939	3.4321900000000034	both	mcebio	pluskal_mce_1D2_I17_id
DAXYUDFNWXHGBE-XYEDMTIPSA-N	DAXYUDFNWXHGBE	CCC1CN2CCC3(C(=O)Nc4ccccc43)C2CC1C(=COC)C(=O)OC	CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	Corynoxine B	"['Corynoxine B', '17391-18-3', 'CHEBI:70070', ""methyl (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate"", 'CHEMBL1909423', 'SCHEMBL17531564', 'HY-N0901A', 'BDBM50566313', 'MFCD22124999', 'AKOS030526655', 'CS-3804', 'NCGC00482767-02', 'AC-34388', 'MS-26332', 'Q27138408', 'Corynoxine B', 'Corynoxine B', '17391-18-3']"	384.204907	2.2648800000000007	positive	mcebio	pluskal_mce_1D2_I17_id
ZPHBZEQOLSRPAK-XLCYBJAPSA-N	ZPHBZEQOLSRPAK	CC(C)CC(NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	phosphoramidon	['phosphoramidon', '36357-77-4', 'Phosphramidon', 'Phosporamidon', 'N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCYL-L-TRYPTOPHAN', 'CHEMBL479579', 'T3G94E2LB1', 'CHEBI:45353', 'Phosphoramidon disodium salt', '119942-99-3', 'N-(N-(((6-Deoxy-alpha-L-mannopyranosyl)oxy)hydroxyphosphinyl)-L-leucyl)-L-tryptophan', '(hydroxy(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phosphoryl)-L-leucyl-L-tryptophan', 'RDF', 'UNII-T3G94E2LB1', '1tlp', 'EINECS 252-996-3', 'SCHEMBL40933', 'GTPL11653', 'ZPHBZEQOLSRPAK-XLCYBJAPSA-N', 'DTXSID601317292', '(phosphoramidon) 2-{2-[Hydroxy-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-phosphorylamino]-4-methyl-pentanoylamino}-3-(1H-indol-3-yl)-propionic acid', '(S)-2-{(R)-2-[Hydroxy-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-phosphorylamino]-4-methyl-pentanoylamino}-3-(1H-indol-3-yl)-propionic acid', '2-{2-[Hydroxy-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-phosphorylamino]-4-methyl-pentanoylamino}-3-(1H-indol-3-yl)-propionic acid', 'HY-N2021', 'L-TRYPTOPHAN, N-(((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)HYDROXYPHOSPHINYL)-L-LEUCYL-', 'BDBM50251742', 'AKOS040744615', 'DB02557', 'L-TRYPTOPHAN,N-[[(6-DEOXY-A-L-MANNOPYRANOSYL)OXY]HYDROXYPHOSPHINYL]-L-LEUCYL-', '(2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid', 'CS-0018379', 'NS00058196', 'C00563', 'Q7187544', 'N-(alpha-l-rhamnopyranosyloxyhydroxyphosphinyl)-l-leucyl-l-tryptophan', 'L-Tryptophan, N-(N-(((6-deoxy-alpha-L-mannopyranosyl)oxy)hydroxyphosphinyl)-L-leucyl)-', '(2S)-2-((2S)-2-((Hydroxy(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phosphoryl)amino)-4-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid', '(2S)-2-((2S)-2-((Hydroxy(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phosphoryl)amino)-4-methylpentanamido)-3-(1H-indol-3-yl)propanoicacid', '(2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid', '(2S)-2-{[(2S)-2-{[(S)-hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl]amino}-4-methylpentanoyl]amino}-3-(1H-indol-3-yl)propanoic acid', '(2S)-2-{[(2S)-2-{[(S)-hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl]amino}-4-methylpentanoyl]amino}-3-(1H-indol-3-yl)propanoic acid (non-preferred name)', '(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yl hydrogen (S)-1-((S)-1-(1H-indol-3-yl)-3-oxobutan-2-ylamino)-4-methyl-1-oxopentan-2-ylphosphoramidate', '(S)-2-{(S)-2-[Hydroxy-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-phosphorylamino]-4-methyl-pentanoylamino}-3-(1H-indol-3-yl)-propionic acid', '(S)-2-{(S)-2-[Hydroxy-((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-phosphorylamino]-4-methyl-pentanoylamino}-3-(1H-indol-3-yl)-propionic acid', '(S)-2-{(S)-2-[Hydroxy-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-phosphorylamino]-4-methyl-1-oxo-pentylamino}-3-(1H-indol-3-yl)-propionic acid', '(S)-2-{(S)-2-[Hydroxy-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-phosphorylamino]-4-methyl-pentanoylamino}-3-(1H-indol-3-yl)-propionic acid', '(S)-3-(1-Hydroxy-1H-indol-3-yl)-2-{(S)-2-[hydroxy-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-phosphorylamino]-4-methyl-pentanoylamino}-propionic acid', '2-{2-[Hydroxy-(3,4,6-trihydroxy-5-methyl-tetrahydro-pyran-2-yloxy)-phosphorylamino]-4-methyl-pentanoylamino}-3-(1H-indol-3-yl)-propionic acid( Phosphoramidon)', 'L-TRYPTOPHAN, N-(N-(((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)HYDROXYPHOSPHINYL)-L-LEUCYL)-', 'N-(hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl)-L-leucyl-L-tryptophan', '164204-38-0', 'Phosphoramidon (Disodium)', 'HY-N2021A', 'AKOS034831578', 'CS-6924', 'N-[N-[[(6-Deoxy-?-L-mannopyranosyl)oxy]hydroxyphosphinyl]-L-leucyl]-L-tryptophan disodium salt', 'phosphoramidon', 'Phosphoramidon (Disodium)', '164204-38-0']	543.198181	-0.2545299999999975	both	mcebio	pluskal_mce_1D2_I17_id
LKLSFDWYIBUGNT-UHFFFAOYSA-N	LKLSFDWYIBUGNT	O=C1CCc2c(cc(O)cc2)N1	O=C1CCc2c(cc(O)cc2)N1	22246-18-0	['22246-18-0', '3,4-Dihydro-7-hydroxy-2(1H)-quinolinone', '7-hydroxy-3,4-dihydroquinolin-2(1H)-one', '7-Hydroxy-3,4-dihydro-2(1H)-quinolinone', '7-hydroxy-3,4-dihydro-1H-quinolin-2-one', '3,4-Dihydro-7-hydroxycarbostyril', '7-Hydroxy-3,4-dihydrocarbostyril', '3,4-dihydroquinoline-2,7-diol', '2(1H)-QUINOLINONE, 3,4-DIHYDRO-7-HYDROXY-', '3,4-Dihydro-7-hydroxyquinoline-2(1H)-one', 'VFU6XCR3Q3', 'CHEMBL2430711', '7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one', 'MFCD06410891', '3,4-Dihydro-7-hydroxy-2(1H)-quinoline', '7-Oxidanyl-3,4-Dihydro-1~{h}-Quinolin-2-One', '7-Hydroxy-3,4-dihydro-quinolin-2-one', 'UNII-VFU6XCR3Q3', 'SCHEMBL8751', 'Aripiprazole impurity A [EP]', '7-Hydroxy carbostyril; 3,4-Dihydro-7-hydroxycarbostyril', 'DTXSID70382941', 'CHEBI:228791', '7-hydroxy-3,4-dihydro-carbostyril', 'BCP27862', 'BBL011056', 'BDBM50493470', 's4767', 'STK617335', 'STK802230', 'AKOS005551353', 'AKOS005622540', 'AB25068', 'AC-7028', 'CCG-266302', 'CS-W010846', 'FD18013', 'GF-0122', 'HY-W010130', 'PD088384', 'SY009657', '7-hydroxy-3,4-dihydro-1H-quinoline-2-one', 'DB-350771', '7-hydroxy-3,4-dihydro-quinolin-2(1H)-one', 'AM20060553', 'ARIPIPRAZOLE IMPURITY A [EP IMPURITY]', 'D3599', '7-(hydroxyl)-3,4-dihydroquinolin-2(1h)-one', '7-Hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline', 'EN300-155560', '3,4-DIHYDRO-7-HYDROXYQUINOLIN-2(1H)-ONE', '7-Hydroxy-3,4-dihydro-2(1H)-quinolinone, 97%', 'A816050', 'J-511190', 'Z1255450792', '7-Hydroxy-3,4-dihydroquinolin-2(1H)-one;7-Hydroxy-3,4-dihydro carbostyril;7-Hydroxy-3,4-dihydro-2(1H)-quinolinone;7-Hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline;', '8HJ', '7-Hydroxy-3,4-dihydro carbostyril', 'Aripiprazole Impurity 13', 'Aripiprazole EP Impurity A', '7-hydroxy-3,4-dihydro-2(1H)-quinolineone', 'FT-0601230', '1,2,3,4-Tetrahydroquinoline -7 -ol-2-one', '7-hydroxy-1,2,3,4-tetrahydroquinoline-2-one', '3,4-Dihydro-7-hydroxyquinoline-2(1H)-one-[d6]', 'Aripiprazole Dihydro Quinolinone Impurity (USP); 7-Hydroxycarbostyril; 3,4-Dihydro-7-hydroxy-2(1H)-quinolinone; 7-Hydroxy-3,4-dihydroquinolin-2(1H)-one', '22246-18-0', '7-Hydroxy-3,4-dihydro-2(1H)-quinolinone', '22246-18-0']	163.063329	0.37917	missing	mcebio	pluskal_mce_1D2_I17_id
YYTHPXHGWSAKIZ-UHFFFAOYSA-N	YYTHPXHGWSAKIZ	Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1	Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1	CPTH2	"['CPTH2', '357649-93-5', '4-(4-chlorophenyl)-2-(2-cyclopentylidenehydrazinyl)thiazole', 'Histone Acetyltransferase Inhibitor IV, CPTH2', 'CHEMBL246811', 'CHEBI:77993', 'MFCD02307488', '4-(4-Chlorophenyl)-2-(2-cyclopentylidenehydrazineyl)thiazole', 'cyclopentylidene-[4-(4-chlorophenyl)thiazol-2-yl]hydrazone', 'Cyclopentylidene-[4-(4-chlorophenyl)thiazol-2-yl)hydrazone', ""N-[4-(4-Chloro-phenyl)-thiazol-2-yl]-N'-cyclopentylidene-hydrazine"", 'YYTHPXHGWSAKIZ-UHFFFAOYSA-N', 'SCHEMBL17144584', 'DTXSID90649008', 'EX-A5955', '4-(4-chlorophenyl)-N-(cyclopentylideneamino)-1,3-thiazol-2-amine', 'BDBM50326625', 's1242', 'AKOS027250781', 'CPTH2, >=98% (HPLC), powder', 'CS-W013990', 'HY-W013274', 'NCGC00263646-02', 'CS-17365', 'D72189', 'Q27147576', ""cyclopentylidene-[ 4-(4''-chlorophenyl)thiazol-2-yl)hydrazone"", '1-(4-(4-chlorophenyl)thiazol-2-yl)-2-cyclopentylidenehydrazine', '4-(4-chlorophenyl)-2-(2-cyclopentylidenehydrazino)-1,3-thiazole', '4-(4-Chlorophenyl)-2-(2-cyclopentylidenehydrazinyl)-1,3-thiazole', 'Histone Acetyltransferase Inhibitor IV, CPTH2 - CAS 357649-93-5', 'CPTH2', 'CPTH2', '357649-93-5']"	291.059696	4.044770000000002	positive	mcebio	pluskal_mce_1D2_I17_id
BJRNKVDFDLYUGJ-ZIQFBCGOSA-N	BJRNKVDFDLYUGJ	OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	alpha-Arbutin	['alpha-Arbutin', '84380-01-8', '4-Hydroxyphenyl a-D-glucopyranoside', 'alpha arbutin', '4-hydroxyphenyl alpha-D-glucopyranoside', 'a-Arbutin', 'UNII-72VUP07IT5', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol', '72VUP07IT5', 'ORISTAR AAT', 'alpha-D-Glucopyranoside, 4-hydroxyphenyl', 'CHEBI:29710', 'DTXSID20233358', 'a-D-Glucopyranoside, 4-hydroxyphenyl', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol', 'AC1L4KBI', 'Alpha Arbutine', 'Alfa Arbutina', 'MFCD09838262', 'I+/--Arbutin', '4-Hydroxyphenyl-alpha-D-glucopyranoside', 'PubChem16460', '.ALPHA.-ARBUTIN', 'ALPHA-ARBUTIN [INCI]', 'SCHEMBL435261', 'CHEMBL226495', 'ALPHA-ARBUTIN [WHO-DD]', 'Derma Pella Intimate Brightening', 'f inverted question mark-Arbutin', 'DTXCID20155849', 'BJRNKVDFDLYUGJ-ZIQFBCGOSA-N', 'alpha-Arbutin, analytical standard', 'AMY22497', 'HY-N3002', 's5112', 'AKOS015905235', 'CCG-267174', 'DB14109', 'N-CYCLOPROPYL-N-HYDROXYGUANIDINE', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol', '1ST40211', 'AC-34884', 'AS-15466', 'CS-0022901', 'NS00120412', 'P-HYDROXYPHENYL-alpha-D-GLUCOPYRANOSIDE', 'EN300-7406351', 'P-HYDROXYPHENYL-.ALPHA.-D-GLUCOPYRANOSIDE', '4-HYDROXYPHENYL-.ALPHA.-D-GLUCOPYRANOSIDE', 'A840768', 'W-203913', 'Q27110235', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol;alpha-Arbutin', 'alpha-Arbutoside', '4-hydroxyphenyl-D-lucopyranoside', 'α-Arbutin', '4-Hydroxyphenyl α-D-glucopyranoside', 'alpha-Arbutin', 'α-Arbutin', '84380-01-8']	272.089603	-2.353919999999999	negative	mcebio	pluskal_mce_1D2_I17_id
IZZIWIAOVZOBLF-UHFFFAOYSA-N	IZZIWIAOVZOBLF	COc1cc(C(=O)O)c(O)cc1	COc1cc(C(=O)O)c(O)cc1	5-Methoxysalicylic acid	['5-Methoxysalicylic acid', '2-Hydroxy-5-methoxybenzoic acid', '2612-02-4', 'Benzoic acid, 2-hydroxy-5-methoxy-', '6-hydroxy-m-anisic acid', '5-Methoxy-2-hydroxybenzoic acid', 'Acid5-methoxysalicylic', 'm-Anisic acid, 6-hydroxy-', 'MFCD00002459', 'CHEBI:89830', '5-o-METHYL GENTISIC ACID', '2-Hydroxy-5-methoxybenzoicAcid', '2-hydroxy-5-methoxy-benzoic acid', '5-Methoxysalicylate', '6-hydroxy-m-Anisate', '6-Methoxy-m-anisate', '5-MeOSA', '5-methoxysalicyclic acid', '5-methoxy-salicylic acid', '2-hydroxy-5-methoxybenzoate', '5-Methoxy-2-hydroxybenzoate', 'SCHEMBL128781', 'CHEMBL452949', '2-hydroxy 5-methoxybenzoic acid', '5-methoxy-2-hydroxobenzoic acid', 'DTXSID0062551', 'NSC2579', 'AMY18253', 'NSC 2579', 'NSC-2579', 'EINECS 220-037-8', '2-hydroxy-5-(methyloxy)benzoic acid', 'BBL012998', 's6319', 'STK522179', 'AKOS000121285', 'AC-2987', 'CS-W007856', 'HY-W007856', '2-Hydroxy-5-methoxybenzoic acid, 98%', 'AC-16957', 'AS-14602', 'PD123981', 'SY003499', 'AI3-24048', 'DB-046840', 'M1254', 'NS00014758', 'EN300-21328', 'I12079', 'W-107199', 'Q15410212', '5-Methoxysalicylic acid 2-Hydroxy-5-methoxybenzoic acid', 'Z104495362', 'InChI=1/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11', '6-methoxy-m-anisic acid', 'FT-0600625', '5-Methoxysalicylic acid', '5-Methoxysalicylic acid', '2612-02-4']	168.042259	0.1194699999999999	negative	mcebio	pluskal_mce_1D2_I17_id
PCDQPRRSZKQHHS-UHFFFAOYSA-N	PCDQPRRSZKQHHS	Nc1nc(=O)n(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)cc1	Nc1nc(=O)n(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)cc1	Ara-C triphosphate	"['Ara-C triphosphate', 'Cytidine triphosphate disodium salt', 'NSC-20261', 'SCHEMBL15958751', 'DTXSID20861610', 'NSC20261', '[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', 'NS00041321', 'L001091', '4-Amino-1-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]pyrimidin-2(1H)-one', '(1-Chloroethyl)dimethyl(phenyl)silane', 'FT-0601271', '36051-68-0', ""Cytidine-5'-triphosphate disodium"", 'BCP33635', 'FT-0624324', 'Ara-C triphosphate', ""Cytidine-5'-triphosphate disodium"", '36051-68-0']"	482.984512	-1.692720000000001	missing	mcebio	pluskal_mce_1D2_I17_id
QGXBDMJGAMFCBF-HLUDHZFRSA-N	QGXBDMJGAMFCBF	CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O	C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	androsterone	['androsterone', '53-41-8', 'Androkinine', 'Androtine', '5alpha-Androsterone', '3alpha-Hydroxy-5alpha-androstan-17-one', 'cis-Androsterone', 'Atromide ICI', '3-Epihydroxyetioallocholan-17-one', '5alpha-Androstane-3alpha-ol-17-one', '3alpha-Hydroxyetioallocholan-17-one', '3alpha-Hydroxy-17-androstanone', 'Androstanon-3-alpha-ol-17-one', '3-alpha-Hydroxy-17-androstanone', '3-alpha-Hydroxy-5-alpha-androstan-17-one', '3-alpha-Hydroxyetioallocholan-17-one', '5-alpha-Androstan-3-alpha-ol-17-one', '5alpha-Androstan-3alpha-ol-17-one', 'Androstan-17-one, 3-hydroxy-, (3a,5a)-', 'Androstan-17-one, 3-hydroxy-, (3alpha,5alpha)-', '5alpha-Androstan-17-one, 3alpha-hydroxy-', '(3alpha,5alpha)-3-hydroxyandrostan-17-one', 'CHEBI:16032', '5.alpha.-Androsterone', 'Androstan-17-one, 3-hydroxy-, (3-alpha,5-alpha)-', '3.alpha.-Hydroxy-17-androstanone', 'U 6036', '(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one', 'CHEMBL87285', 'MLS000069394', 'C24W7J5D5R', 'DTXSID3036525', '5-alpha-Androstan-17-one, 3-alpha-hydroxy-', 'NSC 9898', 'NSC-9898', '3.alpha.-Hydroxyetioallocholan-17-one', 'SMR000058571', '5.alpha.-Androstane-3.alpha.-ol-17-one', '5.alpha.-Androstan-17-one, 3.alpha.-hydroxy-', 'd-Epiandrosterone', '3-Epiandrosterone', 'Androkinin', 'Caswell No. 051G', 'Androsterone, epi-', 'Androsterone, trans-', 'Androstan-17-one, 3-hydroxy-, (3.alpha.,5.alpha.)-', 'Esterase basic kit', '(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-Dimethylhexadecahydro-17H-cyclopenta[a]phenanthren-17-one', '3-Hydroxyandrostan-17-one', 'EINECS 200-173-4', 'EPA Pesticide Chemical Code 126501', 'BRN 2217626', 'UNII-C24W7J5D5R', '3-.beta.Hydroxyandrostan-17-one', 'Androsterolone', 'CAS-53-41-8', '5.alpha.-Androstan-3.beta.-ol-17-one', 'AOI', 'Prestwick_689', '5-alpha-Androsterone', '1x8j', 'Opera_ID_584', 'Prestwick0_000411', 'Prestwick1_000411', 'Prestwick2_000411', 'Prestwick3_000411', 'ANDROSTERONE [MI]', 'bmse000543', 'Epitope ID:174330', 'UPCMLD-DP124', '5-androstan-3-ol-17-one', 'BSPBio_000362', '4-08-00-00642 (Beilstein Handbook Reference)', 'MLS000563085', 'MLS001146886', 'MLS002153256', '5a-Androstan-3a-ol-17-one', 'SCHEMBL269981', 'SPBio_002301', 'BPBio1_000400', 'DTXCID1016525', 'UPCMLD-DP124:001', 'BDBM17639', 'NSC9898', 'HMS1569C04', 'HMS2096C04', 'HMS2230I18', 'HMS3713C04', 'HY-N0933', 'Tox21_303701', 'LMST02020001', 'MFCD00003618', 's6352', '5-alpha-Androstane-3alpha-ol-17-one', 'AKOS015894886', 'Androsterone (1mg/ml in Acetonitrile)', 'CCG-220411', 'GS-3614', '3alpha-hydroxy-5alpha-androstane-17-one', 'NCGC00161664-01', 'NCGC00161664-02', 'NCGC00357021-01', '3-alpha-hydroxy-5alpha-Androstan-17-one', 'AC-16145', '3-alpha-Hydroxy-5-alpha-androstane-17-one', 'A0646', 'CS-0014230', 'NS00010906', 'Androstan-17-one, 3alpha-hydroxy-, 5alpha-', 'C00523', 'D95612', '3-hydroxy-(3-alpha,5-alpha)-Androstan-17-one', 'Androsterone, VETRANAL(TM), analytical standard', 'A923412', 'Q422469', 'SR-01000759187', 'SR-01000759187-3', '3.ALPHA.-HYDROXY-5.ALPHA.-ANDROSTAN-17-ONE', '(3.ALPHA.,5.ALPHA.)-3-HYDROXYANDROSTAN-17-ONE', '086DA2D0-D9AE-4593-9E08-991AF2BF2A47', '(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one', '(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadecan-14-one', '(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-one', '(1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one', '(3R,5S,8R,10S,13S)-3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-one', '5α-Androstan-3α-ol-17-one', 'androsterone', 'Androsterone', '53-41-8']	290.22458	3.959100000000003	missing	mcebio	pluskal_mce_1D2_I18_id
QOVTVIYTBRHADL-UHFFFAOYSA-N	QOVTVIYTBRHADL	Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(C(Cl)=C(Cl)Cl)c1	Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(C(Cl)=C(Cl)Cl)c1	CLORSULON	['CLORSULON', '60200-06-8', 'Curatrem', 'Clorsulonum', 'Clorsulone', 'Clorsulonum [Latin]', '1,3-Benzenedisulfonamide, 4-amino-6-(trichloroethenyl)-', 'MK-401', 'EG1ZDO6LRD', 'UNII-EG1ZDO6LRD', 'EINECS 262-100-2', '4-Amino-6-(trichloroethenyl)-1,3-benzenedisulfonamide', 'MK 401', 'NSC-758901', '4-amino-6-(1,2,2-trichlorovinyl)benzene-1,3-disulfonamide', 'BRN 2821757', '4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide', '4-Amino-6-(trichlorovinyl)-m-benzenedisulfonamide', 'DTXSID8045488', 'L 631529', 'L-631,529', 'L631529;MK401', 'DTXCID6025488', 'Clorsulon [USAN:USP:INN:BAN]', 'Clorsulonum (Latin)', 'NSC 758901', 'NCGC00016893-01', 'NCGC00182084-01', 'Clorsulon [Spanish]', 'CAS-60200-06-8', 'CLORSULON (MART.)', 'CLORSULON [MART.]', 'CLORSULON (USP-RS)', 'CLORSULON [USP-RS]', 'Clorsulone [French]', 'CLORSULON (USP MONOGRAPH)', 'CLORSULON [USP MONOGRAPH]', 'Clorsulon (USAN:USP:INN:BAN)', 'SMR001233222', 'Clorsuron', 'Curatrem (TN)', 'Clorsulon (USP/INN)', 'CLORSULON [INN]', 'CLORSURON [JAN]', 'CLORSULON [MI]', 'CLORSULON [USAN]', 'Prestwick0_000540', 'Prestwick1_000540', 'Prestwick2_000540', 'Prestwick3_000540', 'BSPBio_000559', 'BSPBio_002432', 'MLS002153866', 'MLS006010077', 'SCHEMBL166142', 'SPECTRUM1505115', 'SPBio_002480', 'CLORSULON [GREEN BOOK]', 'BPBio1_000615', 'CHEMBL1474129', 'CHEBI:94811', 'QOVTVIYTBRHADL-UHFFFAOYSA-N', 'HMS1569L21', 'HMS2093I14', 'HMS2096L21', 'HMS2231N04', 'HMS3372L04', 'HMS3656F03', 'HMS3713L21', 'Pharmakon1600-01505115', '4-AMINO-6-(TRICHLORO-ETHENYL)-1,3-BENZENEDISULFONAMIDE', 'BCP12136', 'HY-B0488', 'Tox21_110669', 'Tox21_113007', 'AC-276', 'MFCD00072006', 'NSC758901', 's2613', 'AKOS015897345', 'Tox21_110669_1', 'CCG-213340', 'DB11389', 'NCGC00016893-02', 'NCGC00016893-04', 'NCGC00096013-01', 'AS-12669', 'Clorsulon 1000 microg/mL in Acetonitrile', 'SBI-0206781.P001', 'DB-053552', 'AB00513857', 'Curatrem Drench, Curatrem Drench For Cattle', 'NS00034310', 'SW197163-3', 'Clorsulon, VETRANAL(TM), analytical standard', 'C75815', 'D03565', 'AB00513857-06', 'AB00513857_07', 'AB00513857_08', 'A832640', 'SR-01000842150', 'L-631529', 'Q-200884', 'Q2743167', 'SR-01000842150-2', 'BRD-K97521363-001-04-7', '(1-ETHYL-2,2-DIMETHYL-PROPYL)-HYDRAZINEHYDROCHLORIDE', 'Clorsulon, United States Pharmacopeia (USP) Reference Standard', 'MK401', 'FT-0603197', 'L631529', 'L631529; MK401', 'CLORSULON', 'Clorsulon', '60200-06-8']	378.902181	0.2547600000000007	negative	mcebio	pluskal_mce_1D2_I18_id
FLOSMHQXBMRNHR-UHFFFAOYSA-N	FLOSMHQXBMRNHR	CC(=O)N=c1sc(S(N)(=O)=O)nn1C	CC(=O)N=c1sc(S(N)(=O)=O)nn1C	methazolamide	['methazolamide', '554-57-4', 'Methenamide', 'Neptazaneat', 'Neptazane', 'Naptazane', 'N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide', 'CHEBI:6822', 'L584601', 'Methazolamide, (Z)-', 'NSC-758426', 'Acetamide, N-(5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene)-', 'Acetamide, N-[5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]-', 'N-[(2E)-3-Methyl-5-sulfamoyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene]acetamide', 'MLS000028532', 'CHEMBL288100', 'DA43GW06P1', 'VVP808', 'W733B0S9SD', 'DTXSID1023281', 'VVP-808', 'N-(3-Methyl-5-Sulfamoyl-1,3,4-Thiadiazol-2(3h)-Ylidene)acetamide', 'NCGC00016508-01', 'Metazolamide', 'CAS-554-57-4', 'SMR000058287', 'N-(3-methyl-5-sulfamoyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)acetamide', 'L-584601', 'Metazolamide [DCIT]', 'Metazolamida', 'Methazolamidum', '(NE)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide', 'Acetamide, N-(5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene)-, (N(Z))-', 'Metazolamida [INN-Spanish]', 'Methazolamidum [INN-Latin]', '1164547-86-7', 'HSDB 3269', 'SR-05000001844', 'EINECS 209-066-7', 'BRN 0232387', 'UNII-W733B0S9SD', '2-Acetylimino-3-methyl-.delta.(4)-1,3,4-thiadiazoline-5-sulfonamide', '5-Acetylimino-4-methyl-.delta.(2)-1,3,4-thiadiazoline-2-sulfonamide', 'N-(4-Methyl-2-sulfamoyl-.delta.2-1,3,4-thiadiazolin-5-ylidene)acetamide', 'N-(5-(Aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide #', 'Acetamide, N-(4-methyl-2-sulfamoyl-.delta.2-1,3,4-thiadiazolin-5-ylidene)-', '(Z)-methazolamide', 'Neptazane (TN)', 'Methazolamide,(S)', 'Methazolamide [USP:INN:BAN:JAN]', 'Methazolamide, MZA', 'Prestwick_1007', 'Methazolamide (MZA)', 'CL 8490', 'NoName_433', 'Spectrum_001615', 'Opera_ID_717', 'CHEMBL19', 'MZA3', 'Prestwick0_000802', 'Prestwick1_000802', 'Prestwick2_000802', 'Prestwick3_000802', 'Spectrum2_001543', 'Spectrum3_001914', 'Spectrum4_000190', 'Spectrum5_001006', '2-Acetylimino-3-methyl-delta(sup 4)-1,3,4-thiadiazoline-5-sulfonamide', '5-Acetylimino-4-methyl-delta(sup 2)-1,3,4-thiadiazoline-2-sulfonamide', 'METHAZOLAMIDE [MI]', 'METHAZOLAMIDE [INN]', 'METHAZOLAMIDE [JAN]', 'N-(4-Methyl-2-sulfamoyl-delta(sup 2)-1,3,4-thiadiazolin-5-ylidene)acetamide', 'cid_4100', 'METHAZOLAMIDE [HSDB]', 'UNII-DA43GW06P1', 'Oprea1_161738', 'SCHEMBL24686', 'SCHEMBL24687', 'BSPBio_000663', 'BSPBio_003508', 'KBioGR_000739', 'KBioSS_002095', 'METHAZOLAMIDE [VANDF]', '4-27-00-08221 (Beilstein Handbook Reference)', 'MLS001146905', 'DivK1c_000582', 'METHAZOLAMIDE [MART.]', 'SPECTRUM1503252', 'SPBio_001386', 'SPBio_002584', 'METHAZOLAMIDE [USP-RS]', 'METHAZOLAMIDE [WHO-DD]', 'BPBio1_000731', 'DTXCID503281', 'GTPL6828', 'Methazolamide (JAN/USP/INN)', 'US10172837, Methazolamide', 'CHEMBL1335656', 'SCHEMBL13825893', 'BDBM10881', 'CHEBI:94513', 'HMS501N04', 'KBio1_000582', 'KBio2_002095', 'KBio2_004663', 'KBio2_007231', 'KBio3_003013', 'DTXSID50901331', 'FLOSMHQXBMRNHR-DAXSKMNVSA-N', 'FLOSMHQXBMRNHR-QPJJXVBHSA-N', 'FLOSMHQXBMRNHR-UHFFFAOYSA-N', 'Methazolamide, >=98% (HPLC)', 'NINDS_000582', 'BDBM315269', 'HMS1570B05', 'HMS1922M19', 'HMS2093A05', 'HMS2097B05', 'HMS2234L03', 'HMS3259H05', 'HMS3372G12', 'HMS3652E21', 'HMS3714B05', 'HMS3747O09', 'Pharmakon1600-01503252', 'METHAZOLAMIDE [ORANGE BOOK]', 'HY-B0553', 'Tox21_110464', 'BDBM50013792', 'CCG-39321', 'METHAZOLAMIDE [USP MONOGRAPH]', 'MFCD00083416', 'NSC758426', 'AKOS015897587', 'AKOS024464790', 'AKOS026749792', 'CCG-266836', 'DB00703', 'KS-5328', 'NC00618', 'NSC 758426', 'SB17307', 'Acetamide, N-(4-methyl-2-sulfamoyl-delta(sup 2)-1,3,4-thiadiazolin-5-ylidene)-', 'IDI1_000582', 'N-[(2E)-5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]acetamide', 'NCGC00016508-03', 'NCGC00016508-04', 'NCGC00016508-18', 'NCGC00018188-01', 'NCGC00018188-02', 'NCGC00018188-03', 'NCGC00018188-04', 'NCGC00018188-05', 'NCGC00018188-06', 'NCGC00018188-07', 'NCGC00022950-03', 'NCGC00022950-04', 'NCGC00178022-01', 'NCGC00178022-02', 'AC-32472', 'AS-13272', 'SBI-0051804.P002', 'AB00490015', 'NS00007349', 'S4039', 'SW197085-3', 'EN300-51717', 'C07764', 'D00655', 'D81966', 'AB00052336_04', 'EN300-7412532', 'A830656', 'Methazolamide, VETRANAL(TM), analytical standard', 'Q1149099', 'SR-05000001844-1', 'SR-05000001844-2', 'SR-05000001844-3', 'BRD-K13356952-001-15-2', 'BRD-K71053238-001-03-6', 'BRD-K71053238-001-04-4', 'Q27276292', 'Z728800602', '(E)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene', 'N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)ethanamide', 'Methazolamide, United States Pharmacopeia (USP) Reference Standard', '(E)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide', 'N-[5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]acetamide;', '[N(E)]-N-[5-(Aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]acetamide', 'Acetamide, N-[5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]-, [N(E)]-', 'N-(4-METHYL-2-SULFAMOYL-.DELTA.(SUP 2)-1,3,4-THIADIAZOLIN-5-YLIDENE)ACETAMIDE', 'N-[(2Z)-3-methyl-5-sulfamoyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene]acetamide', '2101958-72-7', 'DB-052736', '(NZ)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide', 'methazolamide', 'Methazolamide', '554-57-4']	236.003782	-0.63192	both	mcebio	pluskal_mce_1D2_I18_id
RJIWZDNTCBHXAL-UHFFFAOYSA-N	RJIWZDNTCBHXAL	O=[N+]([O-])c1c2cccnc2c(O)cc1	O=[N+]([O-])c1c2cccnc2c(O)cc1	NITROXOLINE	['NITROXOLINE', '5-nitroquinolin-8-ol', '8-Hydroxy-5-nitroquinoline', '4008-48-4', '5-Nitro-8-hydroxyquinoline', '5-Nitro-8-quinolinol', 'Nitroxolin', '5-Nitrox', 'Noxibiol', 'Nibiol', 'Noxin', '8-Quinolinol, 5-nitro-', '5-Nitroxine', '5-Nitroks', '5-NOK', '5-Nitro-8-oxyquinoline', '5NOK', 'Nitroxolinum', '5-Nitro-8-oxychinoline', 'Nitroxolina', 'Nitroxolinum [INN-Latin]', 'Nitroxolina [INN-Spanish]', 'A-82', 'BAS 58', 'NSC 74947', 'MLS000069750', 'NSC-74947', 'SMR000059036', 'DTXSID4046284', 'Galinok', 'CHEBI:67121', 'Isinok', 'Nicene Forte', 'Nitroxoline (INN)', 'MFCD00006791', 'A8M33244M6', 'NCGC00160664-01', 'NITROXOLINE [INN]', 'Uro-Coli', 'DTXCID2026284', 'CAS-4008-48-4', 'Nitroxoline [INN:BAN:DCF]', 'EINECS 223-662-4', 'BRN 0166146', 'Nitroxlina', 'UNII-A8M33244M6', 'Nitroxoline (TN)', 'HNQ', 'Nitrohydroxyquinoline', '3ai8', 'Opera_ID_204', '5-Nitro-quinolin-8-ol', 'NITROXOLINE [MI]', '5-Nitro-8hydroxyquinoline', 'Quinolin-8-ol, 5-nitro-', 'NITROXOLINE [MART.]', 'Oprea1_594857', '8-Hydroxy-5-nitro-chinoline', 'NITROXOLINE [WHO-DD]', '5-21-03-00297 (Beilstein Handbook Reference)', 'cid_19910', 'MLS001148594', 'SCHEMBL151248', 'REGID_for_CID_19910', '5-Nitroquinolin-8-ol, 96%', 'WLN: T66 BNJ GNW JQ', 'CHEMBL1454910', 'BDBM64987', 'HMS2230I14', 'HMS3264C05', 'HMS3374D08', 'KUC105356N', 'Pharmakon1600-01506173', '8-Hydroxy-5-nitroquinoline, 96%', 'AMY23308', 'HY-B1159', 'NSC74947', 'Tox21_111969', 'KSC-8-140', 'NSC760393', 's4591', 'AKOS001053242', 'Tox21_111969_1', 'AC-7828', 'CCG-213981', 'CS-4761', 'DB01422', 'NSC-760393', 'PS-5547', 'NCGC00160664-03', 'A6696', 'FT-0621541', 'H0805', 'NS00004195', 'EN300-17364', 'D07245', '5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline', 'AB00572598_14', 'AG-205/04556035', 'Q304570', 'SR-01000721863', 'SR-01000721863-4', 'W-106391', 'Z56922155', 'InChI=1/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12', '5-Nitroquinoline-8-ol', 'STK099582', 'DB-049530', '8-Hydroxy-5-nitroquinoline; 5-Nitro-8-quinolinol', 'NITROXOLINE', 'Nitroxoline', '4008-48-4']	190.037842	0.5771599999999999	positive	mcebio	pluskal_mce_1D2_I18_id
IJTPLVAAROHGGB-UHFFFAOYSA-N	IJTPLVAAROHGGB	Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccccc1	Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccccc1	Broxaldine	['Broxaldine', '3684-46-6', 'brobenzoxaldine', '5,7-Dibromo-8-benzoyloxyquinaldine', '5,7-Dibromo-2-methyl-8-quinolinol benzoate ester', '5,7-Dibrom-2-methyl-8-chinolyl benzoat', '6308U1DL5F', '5,7-dibromo-2-methylquinolin-8-yl benzoate', '8-Quinolinol, 5,7-dibromo-2-methyl-, benzoate', 'Broxaldina', 'Broxaldinum', 'Broxaldine [INN:DCF]', 'Broxaldinum [INN-Latin]', 'Broxaldina [INN-Spanish]', 'Broxaldin', 'UNII-6308U1DL5F', 'EINECS 222-971-1', 'AL 307', 'BROXALDINE [INN]', '(5,7-dibromo-2-methylquinolin-8-yl) benzoate', 'BROXALDINE [MART.]', 'BROXALDINE [WHO-DD]', 'Benzoesaeure-(5,7-dibrom-2-methyl-8-chinolyl)ester', 'SCHEMBL2109050', 'CHEMBL2104247', 'DTXSID70863245', 'BCP28972', 'EX-A1439', 'HY-B1143', 'AKOS037505629', 'CCG-213893', 'CS-4747', 'AC-36846', 'MS-27392', 'NS00047920', 'Brobenzoxaldine;AL 307; AL-307; AL307', 'G12693', 'AB01563361_01', 'SR-01000944260', 'SR-01000944260-1', 'Q27263530', 'Broxaldine', 'Broxaldine', '3684-46-6']	418.915653	4.287170000000003	positive	mcebio	pluskal_mce_1D2_I18_id
HCAJEUSONLESMK-UHFFFAOYSA-N	HCAJEUSONLESMK	O=S(=O)(O)NC1CCCCC1	O=S(=O)(O)NC1CCCCC1	Cyclamic acid	['Cyclamic acid', '100-88-9', 'Cyclohexylsulfamic acid', 'CYCLAMATE', 'Cyclohexanesulfamic acid', 'N-Cyclohexylsulfamic acid', 'Hexamic acid', 'Sucaryl', 'Sucaryl acid', 'Cyclohexylaminesulphonic acid', 'Sulfamic acid, cyclohexyl-', 'N-Cyclohexylsulphamic acid', 'Cyclohexylamidosulfuric acid', 'Cyclohexylaminesulfonic acid', 'Cylamic acid', 'Cyclohexylsulphamic acid', 'Cyclohexanesulphamic acid', 'Sulfamic acid, N-cyclohexyl-', 'Zyklamat', 'Cyclohexylamidosulphuric acid', 'Cyclohexylamide sulfate', 'Cyclohexylamine sulfamic acid', 'NSC 220327', 'Hexamic acid (TN)', 'NSC-220327', 'Cyclamate, sodium salt', 'CALCIUM CYCLAMATE', 'HN3OFO5036', 'Cyclohexylsulfamic acid;Cyclamate', 'DTXSID5041809', 'INS NO.952(I)', 'CHEBI:15964', 'INS-952(I)', 'Asugryn', 'NSC220327', 'NCGC00165999-01', 'Cyclamic acid (USAN)', 'E-952(I)', 'CYCLAMIC ACID [USAN]', 'DTXCID3021809', 'Cyclamates', 'Cyclamsaeure', 'Cyclamate, Calcium', 'Cyclamic acid [USAN:BAN]', 'CAS-100-88-9', 'Cyclamate, Potassium', 'HSDB 275', 'N-Cyclohexylsulfamsaeure', 'EINECS 202-898-1', 'Sulfuric acid monoamide, N-cyclohexyl-', 'BRN 2208885', 'UNII-HN3OFO5036', 'cyclamic-acid', 'N-(Cyclohexyl)aminosulfonsaeure', 'Sucaryl acidxine', 'Cyclamic  acid', 'Cyclamate Calcium (2:1) Salt', '(Cyclamic Acid)', 'CALCIUMLEVULINATE', 'Cyclohexylamide sulphate', 'cyclohexyl-sulfamic acid', 'n-cyclohexyl-sulfamic acid', 'bmse000657', 'N-?Cyclohexylsulfamic Acid', 'N-cyclo-hexylsulphamic acid', 'CYCLAMIC ACID [II]', 'CYCLAMIC ACID [MI]', 'SCHEMBL6227', 'Cyclamic acid, BAN, USAN', 'CYCLAMIC ACID [HSDB]', '4-12-00-00102 (Beilstein Handbook Reference)', 'CYCLAMIC ACID [MART.]', 'CyclohexansulfamidsA currencyure', 'Cyclohexylamine-N-sulfonic acid', 'CYCLAMIC ACID [USP-RS]', 'CYCLAMIC ACID [WHO-DD]', 'CHEMBL1206440', 'GTPL12470', 'HMS3264K03', 'HMS3652C17', 'Pharmakon1600-01301015', 'HY-B0541', 'N-Cyclohexyl-Sulfuric acid monoamide', 'Tox21_112285', 'Tox21_301008', 'MFCD00065234', 'NSC760133', 's4015', 'STL356798', 'AKOS015913947', 'Tox21_112285_1', 'CCG-213726', 'NSC-760133', 'NCGC00165999-02', 'NCGC00165999-03', 'NCGC00254910-01', 'AS-59382', 'N-?Cyclohexylsulfamic Acid(Cyclamic Acid)', 'N-Cyclohexylsulfamic acid, >=98.0% (T)', 'NS00000401', 'SW219574-1', 'C02824', 'D02442', 'E78799', 'AB01563182_01', 'AB01563182_02', 'SR-01000940120', 'J-000244', 'Q2130929', 'SR-01000940120-2', 'Cyclamic acid, United States Pharmacopeia (USP) Reference Standard', 'Cyclamic Acid-[d11]', 'FT-0624197', 'Cyclohexylsulfamic acid; Cyclamate', 'Cyclamic acid', 'Cyclamic acid', '100-88-9']	179.061614	0.7114999999999998	negative	mcebio	pluskal_mce_1D2_I18_id
PDYXPCKITKHFOZ-UHFFFAOYSA-N	PDYXPCKITKHFOZ	Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl	Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl	1174046-72-0	['1174046-72-0', 'BMS-794833', 'BMS 794833', 'BMS794833', 'metatinib', 'N-(4-((2-amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide', 'SAY8KVM4HU', 'CHEMBL2143592', 'N-[4-(2-amino-3-chloropyridin-4-yl)oxy-3-fluorophenyl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide', 'N-{4-[(2-Amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide', 'N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide', 'UNII-SAY8KVM4HU', 'MLS006010952', 'SCHEMBL700499', 'SCHEMBL13770016', 'GTPL12614', 'DTXSID30657662', 'EX-A550', 'BCPP000323', 'HMS3655B10', 'BDBM50146164', 'MFCD18206786', 'AKOS026750476', 'BCP9000437', 'CCG-264942', 'CS-3982', 'SB16591', 'NCGC00263176-01', 'NCGC00263176-03', 'NCGC00263176-04', 'AC-32814', 'AS-75040', 'HY-10497', 'SMR004702756', 'DB-352516', 'S2201', 'SW220169-1', 'J-690045', 'J-690046', 'E0X', 'N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-pyridinecarboxamide', '1174046-72-0', 'BMS-794833', '1174046-72-0']	468.080074	3.774420000000002	both	mcebio	pluskal_mce_1D2_I18_id
YAEMHJKFIIIULI-UHFFFAOYSA-N	YAEMHJKFIIIULI	COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1	COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1	AR-A014418	"['AR-A014418', '487021-52-3', ""N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA"", '1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea', 'GSK-3beta Inhibitor VIII', '1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea', 'AR-AO-14418', 'AR-AO 14418', 'AR-A 014418', 'GSK-3b', 'SN-4521', 'AR-014418', '87KSH90Q6D', 'CHEMBL259850', ""N-[(4-Methoxyphenyl)methyl]-N'-(5-nitro-2-thiazolyl)urea"", 'AR-0133418', 'AR-AO14418-d3', 'MFCD08277040', '871843-09-3', ""Urea, N-((4-methoxyphenyl)methyl)-N'-(5-nitro-2-thiazolyl)-"", 'GSK-3|A Inhibitor VIII', 'AR 014418', 'GSK 3beta inhibitor VIII', 'SN 4521', 'UNII-87KSH90Q6D', 'C12H12N4O4S', 'Kinome_1268', '1q5k', 'GSK-3beta inhibitor VIII AR-A014418', 'GSK-3b inhibitor VIII', 'GSK-3 beta Inhibitor VIII', '1276635-87-0', 'SCHEMBL143499', 'GTPL5979', 'SCHEMBL14401217', 'DTXSID80332270', 'EX-A266', 'YAEMHJKFIIIULI-UHFFFAOYSA-N', 'HMS3229G16', 'HMS3653F03', 'HMS3886J15', 'BCP07893', 'GSK 3.BETA. INHIBITOR VIII', 'BDBM50229962', 'HB1258', 'HSCI1_000278', 's7435', 'AKOS024457901', 'CCG-206843', 'CS-1469', 'DB01950', 'SB19271', 'NCGC00371125-01', 'NCGC00371125-09', 'AC-32895', 'AM803946', 'AS-56197', 'DA-42328', 'HY-10512', 'AR-A014418(GSK3beta Inhibitor VIII)', 'NS00069314', 'SW219711-1', 'AR-A014418, >=98% (HPLC), solid', 'GSK-3beta Inhibitor VIII - CAS 487021-52-3', 'BRD-K67860401-001-01-5', 'BRD-K67860401-001-03-1', 'Q27077900', '1-(4-methoxybenzyl)-3-(5-nitro-1,3-thiazol-2-yl)urea', '1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea', ""N-(4-METHOXYBENZYL)-N''-(5-NITRO-1,3-THIAZOL-2-YL)UREA"", 'AR-A0-14418', 'GSK 3b inhibitor VIII', 'AR 0133418', 'FT-0662270', 'A13728', '1-(4-Methoxy-Benzyl)-3-(5-Nitro-Thiazol-2-Yl)-Urea', 'AR 0133418; GSK 3β inhibitor VIII; AR 014418', 'AR-A014418', 'AR-A014418', '487021-52-3']"	308.057926	1.10326	both	mcebio	pluskal_mce_1D2_I18_id
YDBLKRPLXZNVNB-UHFFFAOYSA-N	YDBLKRPLXZNVNB	Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1	Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1	317318-70-0	['317318-70-0', 'Endurobol', 'GW501516', 'GW 501516', 'GW-501516', 'Cardarine', 'GSK-516', 'GW1516', 'UNII-7I2HA1NU22', 'GW 1516', 'GW-1516', '2-(4-((2-(4-(Trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methylthio)-2-methylphenoxy)acetic acid', '2-(2-Methyl-4-(((4-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methyl)thio)phenoxy)acetic acid', 'GW-516', '2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid', 'CHEMBL38943', '7I2HA1NU22', '{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid', '2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid', 'CHEBI:73726', 'GW501,516', 'GW 501,516', 'GW-501,516', 'GSK 516', '2-METHYL-4-[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}METHYL)SULFANYL]PHENOXYACETIC ACID', 'GW501516 (Endurobol)', 'SCHEMBL68714', 'MLS006010753', 'ENDUROBOL;GW501516', 'GTPL2687', 'DTXSID3041037', 'BDBM28661', 'EX-A723', 'HMS3674C03', 'HMS3744O09', 'BCP21491', 'MFCD09033000', 'PDSP1_000255', 'PDSP2_000254', 's5615', 'AKOS015965103', 'CCG-269268', 'CS-0438', 'DB05416', 'EX-3881', 'SB19569', 'GW501516(G)', 'GW501516(GSK-516)', 'NCGC00241455-01', 'NCGC00241455-02', 'NCGC00241455-08', 'AC-23001', 'HY-10838', 'SMR004701706', 'GW501516?', 'AM20040157', 'NS00068648', 'A26949', 'GW501516, >=98% (HPLC)', '6T-0058', 'Benzenesulfonylchloride,4-(2-methylpropyl)-(9CI)', 'J-018519', 'Q5515069', 'BRD-K14880289-001-01-4', '(2-METHYL-4-(((4-METHYL-2-(4-(TRIFLUOROMETHYL)PHENYL)-1,3-THIAZOL-5-YL)METHYL)THIO)PHENOXY)ACETIC ACID', '{2-Methyl-4-{{4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl}methylthio}phenoxy}acetic acid, analytical standard', '{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid', '2-(2-methyl-4-((5-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-4-yl)methylthio)phenoxy)acetic acid;GW 501516', '2-(4-((2-(4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methylthio)-2-methylphenoxy)acetic acid,GW501516', '2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-yl}methyl)sulfanyl]phenoxy}acetic acid', '7T1', 'Acetic acid, (2-methyl-4-(((4-methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolyl)methyl)thio)phenoxy)-', 'Acetic acid, 2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]-', '2-[2-Methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]acetic Acid', 'GW 1516; GSK-516', '317318-70-0', 'GW 501516', '317318-70-0']	453.06802	5.032160000000004	both	mcebio	pluskal_mce_1D2_I18_id
XGLHZTBDUXXHOM-WMZJFQQLSA-N	XGLHZTBDUXXHOM	ClC(=Cn1cncn1)c1c(Cl)cc(Cl)cc1	Cl/C(=C\n1cncn1)c1c(Cl)cc(Cl)cc1	Loreclezole	['Loreclezole', '117857-45-1', 'R 72063', 'R-72063', '6DJ32STZ5W', 'Loreclezol', '(Z)-1-(beta,2,4-Trichlorostyryl)-1H-1,2,4-triazole', '(Z)-1-(2-chloro-2-(2,4-dichlorophenyl)vinyl)-1H-1,2,4-triazole', '117857-45-1 (free base)', '1H-1,2,4-Triazole, 1-(2-chloro-2-(2,4-dichlorophenyl)ethenyl)-, (Z)-', 'Loreclezolum', 'Loreclezol [INN-Spanish]', 'Loreclezolum [INN-Latin]', 'NCGC00025098-01', 'UNII-6DJ32STZ5W', 'Loreclezole [USAN:INN:BAN]', 'Tocris-1295', 'LORECLEZOLE [INN]', 'Loreclezole (USAN/INN)', 'LORECLEZOLE [USAN]', 'SCHEMBL567973', 'GTPL5466', 'CHEMBL1397886', 'DTXSID6048252', 'SCHEMBL26128921', 'CHEBI:92491', 'XGLHZTBDUXXHOM-WMZJFQQLSA-N', '1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole', 'BDBM50503422', '1H-1,2,4-Triazole, 1-[(1Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-', 'AKOS028112291', 'BS-14505', '(Z)-1-(2-Chloro-2-(2,4-dichlorophenyl)ethenyl)-(1H)-1,2,4-triazolehydrochloride', 'HY-105272', 'CS-0025565', 'NS00126602', 'D04780', 'D80761', 'Q6680282', '(Z)-1-(.beta.,2,4-Trichlorostyryl)-1H-1,2,4-triazole', '1-[(Z)-2-Chloro-2-(2,4-dichlorophenyl)ethenyl]-1H-1,2,4-triazole', '1-[(Z)-2-Chloro-2-(2,4-dichlorophenyl)ethenyl]-1H-1,2,4-triazole #', '1H-1,2,4-Triazole,1-[(1Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-', 'MFCD00865331', 'Loreclezole', 'Loreclezole', '117857-45-1']	272.96273	3.724590000000001	positive	mcebio	pluskal_mce_1D2_I19_id
YUUGYIUSCYNSQR-LBPRGKRZSA-N	YUUGYIUSCYNSQR	CC(Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F	C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F	Bitopertin	['Bitopertin', '845614-11-1', 'Paliflutine', 'RG1678', 'RO-4917838', 'RG-1678', 'RO4917838', 'R-1678', 'Q8L6AN59YY', '(S)-(4-(3-fluoro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)(5-(methylsulfonyl)-2-((1,1,1-trifluoropropan-2-yl)oxy)phenyl)methanone', 'CHEMBL1171829', 'RO-4917939', '(4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-methylsulfonyl-2-(((S)-2,2,2-trifluoro-1-methylethyl)oxy)phenyl)methanone', '(S)-(4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-(methanesulfonyl)-2-(2,2,2-trifluoro-1-methylethoxy)phenyl)methanone', '[4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]phenyl]methanone', '[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone', 'Piperazine, 1-(3-fluoro-5-(trifluoromethyl)-2-pyridinyl)-4-(5-(methylsulfonyl)-2-((1S)-2,2,2-trifluoro-1-methylethoxy)benzoyl)-', 'Paliflutine [INN]', 'Bitopertin [USAN:INN]', 'UNII-Q8L6AN59YY', 'RG 1678', 'Ro 4917939', 'BITOPERTIN [INN]', 'BITOPERTIN [JAN]', 'Bitopertin (JAN/USAN)', 'BITOPERTIN [USAN]', 'RO 4917838', 'R 1678', 'BITOPERTIN [WHO-DD]', 'SCHEMBL562490', 'GTPL7546', 'DISC-1459', 'DTXSID80233556', 'YUUGYIUSCYNSQR-LBPRGKRZSA-N', 'HMS3886D08', 'BDBM50322423', 'MFCD18251496', 's8219', 'AKOS022185256', 'BCP9001046', 'CCG-269972', 'CS-0939', 'DB12426', 'NCGC00379029-01', 'AC-33092', 'AS-75194', 'Bitopertin (RG1678,RO-4917838)', 'HY-10809', 'Methanone, (4-(3-fluoro-5-(trifluoromethyl)-2-pyridinyl)-1-piperazinyl)(5-(methylsulfonyl)-2-((1s)-2,2,2-trifluoro-1-methylethoxy)phenyl)-palmitoyl oligopeptide', 'Methanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-[(1S)-2', 'NS00072641', 'D10186', 'Q4918919', '(4-(3-FLUORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)PIPERAZIN-1-YL)(5-(METHANESULFONYL)-2-(((2S)-1,1,1-TRIFLUOROPROPAN-2-YL)OXY)PHENYL)METHANONE', '(4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-methanesulfonyl-2-(2,2,2-trifluoro-1-methylethoxy)phenyl)methanone', '(S)-4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl]-[5-methanesulfonyl-2-(2,2,2-trifluoro-1-methylethoxy)phenyl]-methanone', '1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methanesulfonyl-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzoyl)piperazine', 'METHANONE, (4-(3-FLUORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL)-1-PIPERAZINYL)(5-(METHYLSULFONYL)-2-((1S)-2,2,2-TRIFLUORO-1-METHYLETHOXY)PHENYL)-', 'Methanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-[(1S)-2,2,2-trifluoro-1-methylethoxy]phenyl]-', 'A15021', 'RG1678; RO4917838', 'Bitopertin', 'Bitopertin', '845614-11-1']	543.106275	2.874550000000002	both	mcebio	pluskal_mce_1D2_I19_id
WDPFJWLDPVQCAJ-UHFFFAOYSA-N	WDPFJWLDPVQCAJ	CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2	CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2	Darapladib	"['Darapladib', '356057-34-6', 'SB-480848', 'Darapladib (SB-480848)', 'SB 480848', ""N-(2-(Diethylamino)ethyl)-2-(2-((4-fluorobenzyl)thio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)-N-((4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)methyl)acetamide"", 'UI1U1MYH09', 'CHEMBL204021', ""N-[2-(Diethylamino)ethyl]-2-[[(4-fluorophenyl)methyl]thio]-4,5,6,7-tetrahydro-4-oxo-N-[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]-1H-cyclopentapyrimidine-1-acetamide"", ""1H-Cyclopentapyrimidine-1-acetamide, N-(2-(diethylamino)ethyl)-2-(((4-fluorophenyl)methyl)thio)-4,5,6,7-tetrahydro-4-oxo-N-((4'-(trifluoromethyl)(1,1'-biphenyl)-4-yl)methyl)-"", 'Darapladib [USAN:INN]', 'UNII-UI1U1MYH09', 'C36H38F4N4O2S', 'SB480848', 'DARAPLADIB [MI]', 'DARAPLADIB [INN]', 'DARAPLADIB [JAN]', 'Darapladib (JAN/USAN)', 'DARAPLADIB [USAN]', 'DARAPLADIB [WHO-DD]', 'Darapladib; SB-480848', 'MLS006010424', 'GTPL6696', 'SCHEMBL2742709', 'DTXSID70189073', 'WDPFJWLDPVQCAJ-UHFFFAOYSA-N', 'HMS3653B13', 'HMS3744E13', 'BCP04908', 'EX-A2245', 'BDBM50125265', 'FD5008', 'MFCD18251452', 's7520', 'AKOS025290042', 'BCP9000585', 'CCG-270349', 'CS-1035', 'DB06311', 'PB30298', 'NCGC00386337-05', 'AC-32914', 'AS-17025', 'HY-10521', ""N-(2-(Diethylamino)ethyl)-2-(2-((4-fluorobenzyl)sulfanyl)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopentapyrimidin-1-yl)-N-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)acetamide"", 'N-[2-(Diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5h-cyclopenta[d]pyrimidin-1-yl]-n-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide', 'SMR004701449', 'FT-0725571', 'NS00069388', 'SW219569-1', 'D03650', 'A822896', ""4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide"", 'Q5222103', '5HV', ""N-(2-(DIETHYLAMINO)ETHYL)-2-(2-(4-FLUOROBENZYLSULPHANYL)-4-OXO-4,5,6,7-TETRAHYDROCYCLOPENTAPYRIMIDIN-1-YL)-N-(4'-TRIFLUOROMETHYLBIPHENYL-4-YLMETHYL)ACETAMIDE"", ""N-(2-(Diethylamino)ethyl)-2-(2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)-N-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)acetamide"", ""N-(2-Diethylamino-ethyl)-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-4,5,6,7-tetrahydro-cyclopentapyrimidin-1-yl]-N-(4''-trifluoromethyl-biphenyl-4-ylmethyl)-acetamide"", 'N-(2-diethylaminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[e]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide', 'N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[', ""N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide"", ""N-[2-(Diethylamino)ethyl]-2-{2-[(4-Fluorobenzyl)sulfanyl]-4-Oxo-4,5,6,7-Tetrahydro-1h-Cyclopenta[d]pyrimidin-1-Yl}-N-{[4'-(Trifluoromethyl)biphenyl-4-Yl]methyl}acetamide"", ""N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-1,1'-biphenyl-4-ylmethyl]-2-[2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl]a"", ""N-[2-(DIETHYLAMINO)ETHYL]-N-[4'-(TRIFLUOROMETHYL)-1,1'-BIPHENYL-4-YLMETHYL]-2-[2-(4-FLUOROBENZYLTHIO)-4-OXO-4,5,6,7-TETRAHYDRO-1H-CYCLOPENTA[D]PYRIMIDIN-1-YL]ACETAMIDE"", ""SB 480848;N-[2-(diethylamino)ethyl]-2-[[(4-fluorophenyl)methyl]thio]-4,5,6,7-tetrahydro-4-oxo-N-[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]-1H-Cyclopentapyrimidine-1-acetamide"", 'DB-069235', 'SB-435445', 'A14274', ""N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5,6-propano-1,4-dihydropyrimidine-1-acetamide"", 'Darapladib', 'Darapladib', '356057-34-6']"	666.26516	7.358110000000007	both	mcebio	pluskal_mce_1D2_I19_id
PIMQWRZWLQKKBJ-SFHVURJKSA-N	PIMQWRZWLQKKBJ	CCc1c2nc(N3CCCCC3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1	CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1	Dinaciclib	['Dinaciclib', '779353-01-4', 'SCH727965', 'Dinaciclib (SCH727965)', 'SCH-727965', '(S)-3-(((3-ethyl-5-(2-(2-hydroxyethyl)piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino)methyl)pyridine 1-oxide', 'SCH 727965', 'MK-7965', '(2S)-1-[3-Ethyl-7-[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidineethanol', '2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol', '1-[3-Ethyl-7[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2(s)-piperidineethanol', 'DINACICLIB [INN]', 'Dinaciclib (USAN/INN)', 'DINACICLIB [USAN]', '4V8ECV0NBQ', 'DINACICLIB [WHO-DD]', 'MLS006011034', 'GTPL7379', 'Dinaciclib (SCH727965)?', 'CHEMBL2103840', 'SCHEMBL12048446', 'CHEBI:95060', 'BDBM50139171', 'MFCD16037702', 'NSC747135', 'NSC764036', 'NSC800091', 's2768', 'AKOS030526898', 'CCG-268610', 'CS-0541', 'DB12021', 'NSC-727135', 'NSC-747135', 'NSC-764036', 'NSC-800091', 'NCGC00346656-13', 'AC-32835', 'AS-17017', 'HY-10492', 'SMR004702827', 'DB-362421', 'SCH 727965,SCH727965, Dinaciclib', 'NS00072125', 'SW220016-1', 'D09604', 'A855880', 'EN300-23218095', 'J-501008', 'BRD-K13662825-001-02-6', 'Q15723091', '(S)-3-((3-ethyl-5-(2-(2-hydroxyethyl)piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide', '1-[3-ethyl-7-[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2S-piperidineethanol', '2-PIPERIDINEETHANOL, 1-(3-ETHYL-7-(((1-OXIDO-3-PYRIDINYL)METHYL)AMINO)PYRAZOLO(1,5- A)PYRIMIDIN-5-YL)-, (2S)-', '3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyridin-1-ium-1-olate', '3-[[[3-Ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine 1-oxide', 'SCH-727965; PS095760;(2S)-1-[3-Ethyl-7-[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidineethanol', 'PS-095760', 'Dinaciclib', 'Dinaciclib', '779353-01-4']	396.227374	1.1936499999999997	positive	mcebio	pluskal_mce_1D2_I19_id
ALJORCZKMBZYCR-UHFFFAOYSA-N	ALJORCZKMBZYCR	NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3ccccc3)c2)cc1	NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3ccccc3)c2)cc1	LDH-IN-1	"['LDH-IN-1', '1964515-43-2', 'CHEMBL4081890', 'NCGC00372530', ""2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid"", 'SCHEMBL24066023', 'BDBM488897', 'BDBM50250656', 'US10961200, Compound 276', 'AKOS040733585', 'NCGC00372530-01', 'MS-30307', 'HY-111108', 'CS-0034239', 'G16306', ""2-(3-{[1,1'-biphenyl]-3-yl}-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl)-1,3-thiazole-4-carboxylic acid"", '9YA', 'LDH-IN-1', 'LDH-IN-1', '1964515-43-2']"	570.139547	4.274800000000004	both	mcebio	pluskal_mce_1D2_I19_id
MOSKATHMXWSZTQ-UHFFFAOYSA-N	MOSKATHMXWSZTQ	CCc1cc(Nc2nccc(-c3c(-c4cc(C(=O)Nc5c(F)cccc5F)c(OC)cc4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1	CCc1cc(Nc2nccc(-c3c(-c4cc(C(=O)Nc5c(F)cccc5F)c(OC)cc4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1	GSK1904529A	['GSK1904529A', '1089283-49-7', 'GSK-1904529A', 'N-(2,6-Difluorophenyl)-5-[3-[2-[[5-ethyl-2-(methyloxy)-4-[4-[4-(methylsulfonyl)-1-piperazinyl]-1-piperidinyl]phenyl]amino]-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl]-2-(methyloxy)benzamide', 'CHEMBL466397', 'IGF-1R inhibitor GS1904529A', 'N-(2,6-difluorophenyl)-5-(3-(2-((5-ethyl-2-methoxy-4-(4-(4-(methylsulfonyl)piperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-2-methoxybenzamide', 'N-(2,6-difluorophenyl)-5-(3-(2-(5-ethyl-2-methoxy-4-(4-(4-(methylsulfonyl)piperazin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-2-methoxybenzamide', 'N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide', 'GSK 1904529A', 'MOSKATHMXWSZTQ-UHFFFAOYSA-N', 'N-(2,6-difluorophenyl)-5-(3-{2-[(5-ethyl-2-(methyloxy)-4-{4-[4-(methylsulfonyl)-1-piperazinyl]-1-piperidinyl}phenyl)amino]-4-pyrimidinyl}imidazo[1,2-a]pyridin-2-yl)-2-(methyloxy)benzamide', 'MLS006010966', 'SCHEMBL309890', 'CHEBI:91401', 'DTXSID70648776', 'EX-A008', 'HMS3295G13', 'HMS3654G19', 'AMY24202', 'BDBM50256480', 'MFCD17010271', 'NSC767951', 's1093', 'AKOS030238962', 'CCG-264817', 'EX-8674', 'GSK1904529', 'NSC-767951', 'SB19376', 'NCGC00253439-01', 'NCGC00253439-04', 'AC-28459', 'AS-17030', 'HY-10524', 'N-(2,6-Difluorophenyl)-5-[3-[2-[[5-ethyl-2-(methyloxy)-4-[4-[4-(methylsulfonyl)-1-piperazinyl]-1-piperidinyl]phenyl]amino]-4-pyrimidinyl]imidazo[1,2-a]pyridin-', 'N-(2,6-difluorophenyl)-5-{3-[2-({5-ethyl-4-[4-(4-methanesulfonylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl}amino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl}-2-methoxybenzamide', 'SMR004702770', 'SW219610-1', 'GSK 1904529A (GSK 4529)', 'A24618', 'J-522846', 'BRD-K04833372-001-01-3', 'Q27163259', 'IGF-IR, IGF-IIR inhibitor;N-(2,6-Difluorophenyl)-5-[3-[2-[[5-ethyl-2-(methyloxy)-4-[4-[4-(methylsulfonyl)-1-piperazinyl]-1-piperidinyl]phenyl]amino]-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl]-2-(methyloxy)benzamide;GSK 4529', 'N-(2,6-Difluorophenyl)-5-[3-[2-[[5-ethyl-2-(methyloxy)-4-[4-[4-(methylsulfonyl)-1-piperazinyl]-1-Piperidinyl]phenyl]amino]-4-pyrimid inyl]imidazo[1,2-a]pyridin-2-yl]-2-(methyloxy)benzamide', 'N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(4-methylsulfonyl-1-piperazinyl)-1-piperidinyl]anilino]-4-pyrimidinyl]-2-imidazo[1,2-a]pyridinyl]-2-methoxybenzamide', 'N-(2,6-Difluorophenyl)-5-{3-[2-(5-ethyl-4-{4-[4-(methanesulfonyl)piperazin-1-yl]piperidin-1-yl}-2-methoxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl}-2-methoxybenzamide', 'GSK 4529', 'FT-0733738', 'EC-000.2336', 'GSK1904529A', 'GSK1904529A', '1089283-49-7']	851.338893	3.3270700000000017	positive	mcebio	pluskal_mce_1D2_I19_id
MPUQHZXIXSTTDU-QXGSTGNESA-N	MPUQHZXIXSTTDU	NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O	NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O	Pevonedistat	['Pevonedistat', 'MLN4924', '905579-51-3', 'MLN-4924', 'MLN 4924', 'Pevonedistat (MLN-4924)', '((1S,2S,4R)-4-(4-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate', 'MLN-4924003', 'S3AZD8D215', 'Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester', '905579-51-3 (free base)', 'Pevonedistat (USAN)', 'PEVONEDISTAT [USAN]', '[(1s,2s,4r)-4-{4-[(1s)-2,3-Dihydro-1h-Inden-1-Ylamino]-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl}-2-Hydroxycyclopentyl]methyl Sulfamate', 'MLN4924 (hydrochloride)', '((1S,2S,4R)-4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate', 'Sulfamic acid, ((1S,2S,4R)-4-(4-(((1S)-2,3-dihydro-1H-inden-1-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl ester', 'Pevonedistat [USAN:INN]', 'pevonedistatum', 'UNII-S3AZD8D215', '3gzn', '((1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl)methyl sulfamate', 'B39', 'Pevonedistat; MLN4924', 'PEVONEDISTAT [INN]', '((1S,2S,4R)-4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulphamate', 'MLS006010830', 'PEVONEDISTAT [WHO-DD]', 'SCHEMBL192875', 'TAK924', 'CHEMBL1231160', 'CHEBI:95028', 'GTPL12117', 'TAK-924', 'CHEBI:145535', 'MPUQHZXIXSTTDU-QXGSTGNESA-N', 'DTXSID701022549', 'EX-A1472', 'BDBM50285607', 'MFCD17215201', 'MLN-4924?', 'NSC793435', 'AKOS025401927', 'CS-0348', 'DB11759', 'NSC-793435', 'NCGC00345794-02', 'NCGC00345794-07', 'NCGC00345794-10', '[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate', '[(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo [2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate', '4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl methyl sulfamidate', 'AC-27394', 'HY-70062', 'SMR004701757', 'NS00072840', 'D10413', 'BRD-K67844266-001-01-3', 'Q27166792', 'Z2739897698', '((1S,2S,4R)-4-(4-(((1S)-2,3-DIHYDRO-1H-INDEN-1-YL)AMINO(-7H-PYRROLO(2,3-D)PYRIMIDIN-7-YL)-2-HYDROXYCYCLOPENTYL)METHYL SULFAMATE', '((1S,2S,4R)-4-(4-((S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate', '((1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]-pyrimidin-7-yl}-2-hydroxycyclopentyl)methyl sulfamate', '[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxy-cyclopentyl]methyl sulfamate', '1160295-21-5', 'Pevonedistat hydrochloride', 'MLN4924 hydrochloride', 'MLN-4924 hydrochloride', 'Pevonedistat HCl', 'MLN 4924 hydrochloride', 'Pevonedistat hydrochloride [USAN]', '28I8PCX76B', 'MLN4924-003', 'MLN-4924-003', '[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate;hydrochloride', 'SulfaMic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]aMino]-7H-pyrrolo[2,3-d]pyriMidin-7-yl]-2-hydroxycyclopentyl]Methyl ester hydrochloride', 'Sulfamic acid, ((1S,2S,4R)-4-(4-(((1S)-2,3-dihydro-1H-inden-1-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl ester, hydrochloride (1:1)', 'UNII-28I8PCX76B', 'MLN4924 HCl salt', 'SCHEMBL936080', 'CHEMBL2364622', 'DTXSID70151270', 'CS-0068', 'Pevonedistat hydrochloride (JAN/USAN)', 'PEVONEDISTAT HYDROCHLORIDE [JAN]', '((1S,2S,4R)-4-(4-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate hydrochloride', 'AS-82283', 'HY-10484', 'PEVONEDISTAT HYDROCHLORIDE [WHO-DD]', 'D10654', 'F82281', 'A927617', 'Q27254320', '((1S,2S,4R)-4-(4-(((1S)-2,3-DIHYDRO-1H-INDEN-1-YL)AMINO(-7H-PYRROLO(2,3-D)PYRIMIDIN-7-YL)-2-HYDROXYCYCLOPENTYL)METHYL SULFAMATE MONOHYDROCHLORIDE', '((1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl)methyl sulfamate hydrochloride', '[(1S,2S,4R)-4-(4-{[(1S)-2,3-dihydro-1H-inden-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]methyl sulfamate hydrochloride', 'Pevonedistat', 'Pevonedistat hydrochloride', '1160295-21-5']	443.162725	1.144349999999999	both	mcebio	pluskal_mce_1D2_I19_id
PNTNBIHOAPJYDB-UHFFFAOYSA-N	PNTNBIHOAPJYDB	COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1	COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1	Piromelatine	['Piromelatine', '946846-83-9', 'NEU-P11', 'Piromelatine [INN]', 'NEU-P-11', 'UNII-S3UN2146K9', 'N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)-4-oxo-4H-pyran-2-carboxamide', 'S3UN2146K9', '4H-Pyran-2-carboxamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-4-oxo-', '4H-Pyran-2-carboxamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-', 'N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxopyran-2-carboxamide', 'PIROMELATINE [WHO-DD]', 'SCHEMBL8235551', 'CHEMBL4297523', 'DTXSID90241566', 'AKOS040753574', 'DB12288', 'SB19819', 'MS-24552', 'HY-105285', 'CS-0025619', 'NS00073412', 'G14658', 'Q18388725', 'N-(2-(5-methoxy-indol-3-yl)-ethyl)-4-oxo-4H-pyran-2-carboxamide', 'Piromelatine', 'Piromelatine', '946846-83-9']	312.111007	2.00184	both	mcebio	pluskal_mce_1D2_I19_id
PLHJCIYEEKOWNM-HHHXNRCGSA-N	PLHJCIYEEKOWNM	Cn1cncc1C(N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1	Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1	Tipifarnib	['Tipifarnib', '192185-72-1', 'Zarnestra', 'R115777', 'R-115777', '(R)-6-(Amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl)-4-(3-chlorophenyl)-1-methyl-2(1H)-quinolinone', '6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one', 'R-11577', 'NSC-702818', '(R)-6-(amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl)-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one', 'MAT637500A', '6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one', '6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE', 'Tipifarnib [USAN]', 'R115777;IND 58359', 'Tipifarnib (Zarnestra)', 'JAN', '2(1H)-Quinolinone, 6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methyl-', 'Tipifarnib (USAN/INN)', 'Tipifarnib [USAN:INN]', 'IND 58359', 'tipifarnibum', 'Tipifarneb', 'UNII-MAT637500A', 'CCRIS 9329', '(R)-6-[Amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methyl-2(1H)-quinolinone', 'TIPIFARNIB [MI]', '(R)-TIPIFARNIB', 'TIPIFARNIB [INN]', 'D03720', 'SCHEMBL8097', 'TIPIFARNIB [MART.]', 'Tipifarnib (R115777)', 'TIPIFARNIB [WHO-DD]', 'MLS006011105', 'GTPL8025', 'DTXSID5041140', 'SCHEMBL21544535', 'Tipifarnib, >=98% (HPLC)', 'R115777; TIPIFARNIB', '1x81', 'CHEBI:141969', 'BCPP000044', 'HMS3654B10', 'HMS3748E21', '6-[(R)-Amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl}-4-(3-chlorophenyl)-1-methyl-2(1H)-quinolinone', 'AMY20627', 'BCP02262', 'EX-A2346', 'BDBM50370385', 'NSC760444', 's1453', 'AKOS027326864', 'CCG-264893', 'CS-0475', 'DB04960', 'NSC-760444', 'SB16693', 'NCGC00250406-01', 'NCGC00250406-02', '2 (1H))-Quinolinone,6-(amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl)-4-(3-chlorophenyl)-1-methyl-, (+)-', '2 (1H))-quinolinone,6-(amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl)-4-(3-chlorophenyl)-1-methyl-,(+)-', 'AC-33171', 'BS-15758', 'HY-10502', 'SMR002530065', 'Tipifarnib; IND 58359; R115777', 'NS00071731', 'SW219749-1', 'D70631', '(R)-(+)-R115777', 'Q-102509', 'BRD-K62965247-001-01-5', '(+)-(r)-6-[amino(4-chlorophenyl)(1-methyl-1h-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methyl-2(1h)-quinolinone', '2 (1H))-Quinolinone,6-(amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl)-4-(3-chlorophenyl)-1-methyl-', 'Tipifarnib - Zarnestra', 'IND 58359;R115777;IND-58359;IND58359;R-115777;R 115777', 'IND 58359; R115777', 'Tipifarnib', 'Tipifarnib', '192185-72-1']	488.117067	5.423720000000005	positive	mcebio	pluskal_mce_1D2_I19_id
SZWKGOZKRMMLAJ-UHFFFAOYSA-N	SZWKGOZKRMMLAJ	CC1(C)CCC(C)(C)c2c1ccc(C(=O)Nc1ccc(C(=O)O)cc1)c2	CC1(C)CCC(C)(C)c2c1ccc(C(=O)Nc1ccc(C(=O)O)cc1)c2	AM580	"['AM580', '102121-60-8', 'Am 580', 'AM-580', '4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carboxamido)benzoic acid', 'CD-336', '4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid', 'Ro 40-6055', 'CD 336', 'DTXSID5040758', 'VZ5S5G9ZFZ', 'CHEMBL69367', 'AM580 (GMP)', 'CHEBI:64210', 'MFCD00673916', 'NSC608001', '4-[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carboxamido]benzoic acid', 'Benzoic acid, 4-[[(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]-', 'Ro-40-6055', 'SR-01000597463', 'UNII-VZ5S5G9ZFZ', 'BRN 3565084', '4-((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carboxamido)benzoic acid', 'SZWKGOZKRMMLAJ-UHFFFAOYSA-N', 'EQN', 'Ro406055', 'Tocris-0760', 'Spectrum5_001941', '4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid', '4-((5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl)aminobenzoic acid', 'CBiol_001850', 'BSPBio_001527', 'KBioGR_000247', 'KBioSS_000247', 'SCHEMBL726740', 'BML2-E09', 'GTPL2647', 'DTXCID3020758', 'KBio2_000247', 'KBio2_002815', 'KBio2_005383', 'KBio3_000493', 'KBio3_000494', 'EX-A843', 'BCPP000411', 'Bio1_000136', 'Bio1_000625', 'Bio1_001114', 'Bio2_000247', 'Bio2_000727', 'CD336', 'HMS1361M09', 'HMS1791M09', 'HMS1989M09', 'HMS3266B10', 'HMS3402M09', 'HMS3411H13', 'HMS3675H13', 'BCP03051', 'Tox21_300780', 'AM580?', 'BDBM50052414', 'HY-10475G', 's2933', 'AKOS024458635', 'BCP9000281', 'CS-3251', 'NSC 608001', 'NSC-608001', 'Benzoic acid, 4-((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl)amino-', 'IDI1_033997', 'NCGC00024774-01', 'NCGC00024774-02', 'NCGC00024774-03', 'NCGC00024774-04', 'NCGC00024774-05', 'NCGC00024774-06', 'NCGC00024774-07', 'NCGC00254684-01', 'AC-35324', 'AM580, >=98% (HPLC)', 'AS-16835', 'DA-21728', 'HY-10475', 'NCI60_004717', 'BCP0726000221', 'CAS-102121-60-8', 'CS-0622773', 'J-000631', 'SR-01000597463-1', 'SR-01000597463-3', 'BRD-K06854232-001-02-5', 'Q27088586', '4-[(1,1,4,4-tetramethyltetralin-6-carbonyl)amino]benzoic acid', '4-(((5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)carbonyl)amino)benzoic acid', '4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene-7-carboxamido)benzoic acid', '4-(5,5,8,8-TETRAMETHYL-6,7-DIHYDRONAPHTHALENE-2-AMIDO)BENZOIC ACID', '4-(5,6,7,8-tetrahydro-5,5,8,8-tetramethylnaphthalene-2-carboxamido)benzoic acid', '4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-amino]-benzoic acid', '4-[(5,5,8,8-tetramethyl6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid', ""Benzoic acid,5',8',8'-tetramethyl-5',6',7',8'-tetrahydro-2'- naphthyl)amino)-:"", ""Benzoic acid, 4((5',5',8',8'-tetramethyl-5',6',7', 8'-tetrahydro-2'- naphthyl)amino)-:"", 'Benzoic acid, 4-[[(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]-?', 'FT-0738259', '4-(5,5,8,8-Tetramethyl-5,6,7,8-Tetrahydronaphthalene-2-Carbox Amido)Benzoic Acid', 'CD336; NSC608001; Ro 40-6055', 'AM580', 'AM580', '102121-60-8']"	351.183444	4.386650000000003	both	mcebio	pluskal_mce_1D2_I19_id
ZHXNIYGJAOPMSO-UHFFFAOYSA-N	ZHXNIYGJAOPMSO	COc1c(C(=O)N2CCN(C(C)=O)CC2)cc(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)c(C)c1	COc1c(C(=O)N2CCN(C(C)=O)CC2)cc(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)c(C)c1	BMS-509744	['BMS-509744', '439575-02-7', 'BMS 509744', 'N-(5-((5-(4-Acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl)thio)thiazol-2-yl)-4-(((3,3-dimethylbutan-2-yl)amino)methyl)benzamide', 'Benzamide, N-(5-((5-((4-acetyl-1-piperazinyl)carbonyl)-4-methoxy-2-methylphenyl)thio)-2-thiazolyl)-4-(((1,2,2-trimethylpropyl)amino)methyl)-', 'CHEMBL209148', '5V7VG25953', 'N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide', 'UNII-5V7VG25953', 'GTPL9994', 'SCHEMBL14460651', 'CHEBI:91404', 'DTXSID201025700', 'EX-A8208', 'BDBM50186460', 'BMS509744', 'compound 3 [PMID:16682193]', 'AKOS025142036', 'NCGC00229512-01', 'NCGC00229512-02', 'NCGC00229512-04', 'NCGC00229512-07', 'HY-11092', 'DB-209663', 'Q27163261', 'N-(5-((5-((4-Acetyl-1-piperazinyl)carbonyl)-4-methoxy-2-methylphenyl)thio)-2-thiazolyl)-4-(((1,2,2-trimethylpropyl)amino)methyl)-benzamide', 'N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-((3,3-dimethylbutan-2-ylamino)methyl)benzamide', 'N-(5-{[5-(4-ACETYLPIPERAZINE-1-CARBONYL)-4-METHOXY-2-METHYLPHENYL]SULFANYL}-1,3-THIAZOL-2-YL)-4-{[(3,3-DIMETHYLBUTAN-2-YL)AMINO]METHYL}BENZAMIDE', 'BMS 509744;BMS509744', 'N-[5-[[5-[(4-Acetyl-1-piperazinyl)carbonyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[[(1,2,2-trimethylpropyl)amino]methyl]benzamide', 'BMS-509744', 'BMS-509744', '439575-02-7']	623.259997	4.414240000000003	both	mcebio	pluskal_mce_1D2_I20_id
HDFGOPSGAURCEO-UHFFFAOYSA-N	HDFGOPSGAURCEO	CCN1C(=O)C=CC1=O	CCN1C(=O)C=CC1=O	N-ethylmaleimide	['N-ethylmaleimide', '128-53-0', '1-Ethyl-1H-pyrrole-2,5-dione', '1H-pyrrole-2,5-dione, 1-ethyl-', 'ethylmaleimide', '1-ethylpyrrole-2,5-dione', 'maleimide, N-ethyl-', 'NEM', 'maleic acid N-ethylimide', 'USAF B-121', 'N-ethyl maleimide', 'MFCD00005509', 'CHEMBL8211', 'O3C74ACM9V', '25668-22-8', 'CHEBI:44485', 'NSC-7638', 'NSC 7638', 'EINECS 204-892-4', 'UNII-O3C74ACM9V', 'BRN 0112448', 'AI3-50085', 'n-ethylmaleimide (nem)', 'N-EM', 'Lopac-E-3876', 'ETHYLMALEIMIDE, N-', 'WLN: T5VNVJ B2', '1H-Pyrrole-2, 1-ethyl-', 'Lopac0_000492', 'SCHEMBL19666', 'KBioGR_002548', 'KBioSS_002557', '5-21-10-00006 (Beilstein Handbook Reference)', 'N-ETHYLMALEIMIDE [MI]', 'GTPL5335', 'SCHEMBL9359266', 'DTXSID1059573', 'KBio2_002548', 'KBio2_005116', 'KBio2_007684', 'KBio3_003026', 'NSC7638', 'cMAP_000078', 'Bio1_000439', 'Bio1_000928', 'Bio1_001417', 'HMS3261D05', '1-ethyl-3-pyrroline-2,5-quinone', 'HY-D0843', 'NSC92547', '1-Ethyl-1H-pyrrole-2,5-dione #', 'Tox21_500492', 'BDBM50220832', 'GEO-01358', 'HSCI1_000382', 'NSC-92547', 'PI-149', 's3692', 'STK802307', 'AKOS000249392', 'AKOS025244114', 'CCG-204583', 'DB02967', 'FS-4064', 'LP00492', 'SDCCGSBI-0050476.P003', 'NCGC00015415-01', 'NCGC00015415-02', 'NCGC00015415-03', 'NCGC00015415-04', 'NCGC00015415-05', 'NCGC00015415-06', 'NCGC00093895-01', 'NCGC00093895-02', 'NCGC00261177-01', 'AC-37035', '1-ETHYL-1H-PYRROLE-2,5-DIONENEM', 'DB-041899', '1-ethyl-2,5-dihydro-1H-pyrrole-2,5-dione', 'CS-0014814', 'E0136', 'EU-0100492', 'N-Ethylmaleimide, BioXtra, >=98% (HPLC)', 'NS00024051', 'EN300-25478', 'C02441', 'E 3876', 'E-8100', 'N-Ethylmaleimide, crystalline, >=98% (HPLC)', 'N-Ethylmaleimide, BioUltra, >=99.0% (HPLC)', 'Q292393', 'SR-01000075860', 'N-Ethylmaleimide, purum p.a., >=99.0% (HPLC)', 'SR-01000075860-1', 'BRD-K98297262-001-01-1', '4D028806-9A8A-4D25-B355-AEFDEC5AD901', 'F0001-0396', 'Z205012234', 'InChI=1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H', '1-Ethyl-1H-Pyrrole-2, 5-dione', 'FT-0631750', 'N-ethylmaleimide', 'N-Ethylmaleimide', '128-53-0']	125.047678	-0.0686999999999999	missing	mcebio	pluskal_mce_1D2_I20_id
PKDJQOGOVQLPPG-UHFFFAOYSA-N	PKDJQOGOVQLPPG	COc1ccc(-c2nc3ccccc3c(C(O)C3CCCCN3)c2)cc1	COc1ccc(-c2nc3ccccc3c(C(O)C3CCCCN3)c2)cc1	NSC-23925	['NSC-23925', '(2-(4-methoxyphenyl)-4-quinolinyl)(2-piperidinyl)methanol', '(2-(4-methoxyphenyl)quinolin-4-yl)(piperidin-2-yl)methanol', 'SCHEMBL559853', 'CHEMBL2010123', '[2-(4-methoxyphenyl)quinolin-4-yl]-piperidin-2-ylmethanol', 'PKDJQOGOVQLPPG-UHFFFAOYSA-N', 'NCGC00390402-02', 'NCGC00390402-04', 'NCI60_001918', '2-(4-methoxyphenyl)-4-quinolinyl(2-piperidinyl)methanol', '858474-14-3', 'NSC23925', '(2-(4-methoxyphenyl)quinolin-4-yl)(piperidin-2-yl)methanol dihydrochloride', 'NSC 23925', '2-(4-Methoxyphenyl)-|A-2-piperidinyl-4-quinolinemethanol Dihydrochloride', '2-(4-Methoxyphenyl)-alpha-2-piperidinyl-4-quinolinemethanol Dihydrochloride', '2-(p-Methoxyphenyl)-alpha-2-piperidyl-4-quinolinemethanol Dihydrochloride', 'AS-16569', 'HY-19626', 'CS-0016032', 'NSC23925, >=98% (HPLC)', 'F82079', '[2-(4-methoxyphenyl)quinolin-4-yl]-piperidin-2-ylmethanol;dihydrochloride', '2-(p-Methoxyphenyl)-?-2-piperidyl-4-quinolinemethanol Dihydrochloride', 'NSC-23925', 'NSC23925', '858474-14-3']	348.183778	2.76034	positive	mcebio	pluskal_mce_1D2_I20_id
XLFWDASMENKTKL-UHFFFAOYSA-O	XLFWDASMENKTKL	CCOC(=O)Nc1c[n+](N2CCOCC2)no1	CCOC(=O)Nc1c[n+](N2CCOCC2)no1	molsidomine	['molsidomine', 'Coruno', 'Morial', '188472-37-9', 'SR-01000003151', 'N-Carboxy-3-morpholinosydnonimine ethyl ester', 'N-(Ethoxycarbonyl)-3-(4-morpholinyl)sydnone imine', 'Sydnone imine, N-carboxy-3-morpholino-, ethyl ester', 'KBio3_002188', 'Spectrum_000276', 'Prestwick0_000547', 'Prestwick1_000547', 'Prestwick2_000547', 'Spectrum2_001178', 'Spectrum3_001384', 'Spectrum4_000808', 'Spectrum5_001515', 'Lopac0_000725', 'BSPBio_002968', 'KBioGR_001295', 'KBioSS_000756', 'DivK1c_000603', 'SPBio_001195', 'SPBio_002514', 'SCHEMBL7804448', 'SCHEMBL12192334', 'KBio1_000603', 'KBio2_000756', 'KBio2_003324', 'KBio2_005892', 'DTXSID60860349', 'CHEBI:114179', 'NINDS_000603', 'XLFWDASMENKTKL-UHFFFAOYSA-N', 'IDI1_000603', 'NCGC00018265-01', 'N-Ethoxycarbonyl-3-morpholinylsydnone imine', 'N-Carboxy-3-morpholinosynonimine ethyl ester', 'SR-01000946621', 'CU-00000000395-1', 'SR-01000003151-2', 'SR-01000003151-4', 'SR-01000946621-1', 'BRD-K63861289-001-03-0', 'Q27195206', 'Molsidomine, European Pharmacopoeia (EP) Reference Standard', '1,2,3-Oxadiazolium, 5-[(ethoxycarbonyl)amino]-3-(4-morpholinyl)-', 'FT-0628964', '25717-80-0', 'SIN-10;Morsydomine', 'Molsidomin', 'CHEBI:31861', 'HMS3369H14', 'HMS3373B04', 'AKOS030254869', 'LP00725', 'M2524', 'C74337', 'Q408132', '(Z)-5-(ethoxycarbonylimino)-3-morpholino-5H-1,2,3-oxadiazol-3-ium-2-ide', 'morsydomine', 'Corvaton', 'Motazomin', 'Molsidolat', 'SIN-10', 'N-Ethoxycarbonyl-3-morpholinosydnonimine', 'CAS 276', 'MLS000028573', 'Sydnone imine, N-(ethoxycarbonyl)-3-(4-morpholinyl)-', 'N-Carboxy-3-morpholinosydnone imine ethyl ester', '(1E)-1-ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate', 'SMR000058990', 'Sydnopharm', 'DTXSID0045171', 'CAS-276', 'D46583G77X', 'NSC-757398', 'NCGC00015661-02', 'CAS-25717-80-0', 'N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]carbamic acid ethyl ester', 'DTXCID8025171', 'Molsidomina', 'Molsidominum', 'Covarsal', 'Molsidominum [INN-Latin]', 'Molsidomina [INN-Spanish]', 'SR-05000001464', 'EINECS 247-207-4', 'BRN 3999414', 'UNII-D46583G77X', 'ethyl (NZ)-N-(3-morpholin-4-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-ylidene)carbamate', 'Molsidomine [USAN:INN:BAN:JAN]', 'N-(Ethoxycarbonyl)-3-(4-morpholino)sydnone imine', 'Prestwick_863', 'MFCD00869301', 'Opera_ID_238', 'MOLSIDOMINE [MI]', 'Prestwick3_000547', 'Lopac-M-2901', 'MOLSIDOMINE [INN]', 'MOLSIDOMINE [JAN]', 'MOLSIDOMINE [USAN]', 'MOLSIDOMINE [MART.]', 'SCHEMBL34019', 'BSPBio_000593', 'MOLSIDOMINE [WHO-DD]', 'MLS001146942', 'MLS002153869', 'SPECTRUM1500673', 'Molsidomine (JAN/USAN/INN)', 'BPBio1_000653', 'CHEMBL1256353', 'CHEMBL1329455', 'CHEMBL4059924', 'BDBM39912', 'CHEBI:92623', 'cid_5353788', 'HMS501O05', 'HMS1569N15', 'HMS1921A16', 'HMS2089L03', 'HMS2092G20', 'HMS2096N15', 'HMS2232F20', 'HMS2235B12', 'HMS3262A12', 'HMS3649M16', 'HMS3713N15', 'MOLSIDOMINE [EP MONOGRAPH]', 'HY-B1069', 'Molsidomine 1.0 mg/ml in Methanol', 'Tox21_110192', 'Tox21_500725', 'BDBM50248123', 'CCG-40069', 's4664', 'AKOS015843340', 'AKOS015900360', 'AKOS015962928', 'AKOS026749793', 'Tox21_110192_1', 'AC-7473', 'CCG-220547', 'CS-4625', 'DB09282', 'KS-5160', 'NSC 757398', 'SDCCGSBI-0050703.P005', 'NCGC00015661-01', 'NCGC00015661-03', 'NCGC00015661-04', 'NCGC00015661-05', 'NCGC00015661-06', 'NCGC00015661-07', 'NCGC00015661-08', 'NCGC00015661-09', 'NCGC00015661-10', 'NCGC00015661-12', 'NCGC00015661-16', 'NCGC00024136-03', 'NCGC00024136-04', 'NCGC00024136-05', 'NCGC00024136-06', 'NCGC00024136-07', 'NCGC00261410-01', 'SMR001233224', 'SBI-0050703.P004', 'AB00513859', 'EU-0100725', 'D01320', 'AB00052152_14', 'AB00513859-02', 'A817988', 'EN300-33061232', 'SR-05000001464-1', 'SR-05000001464-3', 'W-107222', '(1E)-1-ethoxy-N-(3-morpholinooxadiazol-3-ium-5-yl)formimidate', '(ethoxycarbonyl)(3-morpholino-1,2,3-oxadiazol-3-ium-5-yl)amide', '1-ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate', '(1E)-1-ethoxy-N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]methanimidate', '(1E)-1-ethoxy-N-(3-morpholin-4-yl-1,2,3-oxadiazol-3-ium-5-yl)methanimidate', '(1E)-1-ethoxy-N-(3-morpholinooxadiazol-3-ium-5-yl)methanimidate;Molsidomine', '5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3lambda5-oxadiazol-3-ylium', 'SIN-10; Morsydomine', 'molsidomine', 'Molsidomine', '25717-80-0']	243.108781	-0.8819099999999989	positive	mcebio	pluskal_mce_1D2_I20_id
STWTUEAWRAIWJG-UHFFFAOYSA-N	STWTUEAWRAIWJG	CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1	CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1	Branaplam	['Branaplam', 'LMI070', '1562338-42-4', 'NVS-SM1', 'LMI-070', '5-(1H-pyrazol-4-yl)-2-(6-((2,2,6,6-tetramethylpiperidin-4-yl)oxy)pyridazin-3-yl)phenol', 'NVP-LMI070-NX', 'Branaplam [INN]', 'Branaplam [USAN]', 'P12R69543A', '5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol', 'Phenol, 5-(1H-pyrazol-4-yl)-2-(6-((2,2,6,6-tetramethyl-4-piperidinyl)oxy)-3-pyridazinyl)-', '5-(1H-pyrazol-4-yl)-2-{6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxy]pyridazin-3-yl}phenol', 'Branaplam (LMI070)', 'Branaplam [USAN:INN]', 'BRANAPLAM [WHO-DD]', 'LMI070;NVS-SM1', 'CHEMBL4290141', 'LMI070 (NVS-SM1)', 'SCHEMBL15475826', 'SCHEMBL22995506', 'UNII-P12R69543A', 'STWTUEAWRAIWJG-UHFFFAOYSA-N', 'DTXSID801337133', 'BCP19909', 'EX-A5962', 'BDBM50465914', 'MFCD29472288', 's6642', 'WHO 10380', 'AKOS030526592', 'CS-5319', 'DB14918', 'BB178548', 'HY-19620', 'MS-26601', 'DB-123586', 'C92117', 'EN300-7537428', 'Q27285985', 'LMI 070', 'LMI070; NVS-SM1', 'Branaplam', 'Branaplam', '1562338-42-4']	393.216475	2.24244	positive	mcebio	pluskal_mce_1D2_I20_id
VLYWMPOKSSWJAL-UHFFFAOYSA-N	VLYWMPOKSSWJAL	COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1	COc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1	sulfamethoxypyridazine	['sulfamethoxypyridazine', '80-35-3', 'Sulphamethoxypyridazine', 'Midicel', 'Sulfapyridazine', 'Depovernil', 'Sulfalex', 'Longin', 'Sulfametoxipiridazine', 'Spofadazine', 'Sulfdurazin', 'Lederkyn', 'Kynex', '3-Sulfa-6-methoxypyridazine', 'Sulfamethoxypyridazinum', 'Lisulfen', 'Petrisul', 'Piridolo', 'Quinoseptyl', 'Retasulfin', 'Sulfametoxipiridazina', 'Sulfozona', 'Sultirene', 'Altezol', 'Davosin', 'Lentac', 'Medicel', 'Midikel', 'Myasul', 'Opinsul', 'Paramid', 'Retamid', 'Slosul', 'Vinces', 'Durox', 'Kinex', 'Smop', 'Solfametossipiridazina', '4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide', 'Paramid Supra', '3-Methoxy-6-sulfanylamidopyridazine', '3-Sulfanilamide-6-methoxypyridazine', '3-Sulfanilamido-6-methoxypyridazine', '6-Methoxy-3-sulfanilamidopyridazine', '6-Sulfanilamido-3-methoxypyridazine', 'Retasulphine', 'Benzenesulfonamide, 4-amino-N-(6-methoxy-3-pyridazinyl)-', '3-(p-Aminobenzenesulfamido)-6-methoxypyridazine', '3-p-Aminobenzenesulphonamido-6-methoxypyridazine', 'sulfamethoxipyridazine', '4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide', '6-Methoxy-3-pyridazinylsulfanilamide', '4-amino-N-(6-methoxy-3-pyridazinyl)benzenesulfonamide', 'Sulfamethoxypyridazine [INN]', 'RP 7522', 'CL 13494', 'CHEBI:102516', '3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine', 'N(sup 1)-(6-Methoxy-3-pyridazinyl)sulfanilamide', 'NSC-757875', 'MLS000069641', 'T034E4NS2Z', 'DTXSID5023611', 'N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide', 'NCGC00016324-01', 'CL-13494', 'N-(6-Methoxy-3-pyridazinyl)sulfanilamide', 'SMR000018386', 'Sulfamethoxipyridazinum', 'Sulfamethoxypyridazine (INN)', 'Sulfamethoxypyridazine 100 microg/mL in Acetonitrile', 'DTXCID203611', 'CAS-80-35-3', 'Solfametossipiridazina [DCIT]', 'SR-01000000179', 'Sulfamethoxypyridazinum [INN-Latin]', 'Sulfametoxipiridazina [INN-Spanish]', 'EINECS 201-272-5', 'BRN 0277076', 'UNII-T034E4NS2Z', 'Kineks', 'N1-(6-Methoxy-3-pyridazinyl)sulfanilamide', 'Lederkyn (TN)', 'Prestwick_118', '4-Amino-N-(6-methoxy-3-pyridazinyl)benzolsulfonamid', 'Sulfamethoxypyridazine [USP:INN:BAN]', 'Spectrum_001151', 'Opera_ID_698', 'Prestwick0_000724', 'Prestwick1_000724', 'Prestwick2_000724', 'Prestwick3_000724', 'Pyridazine, sulfamethoxy-', 'Spectrum2_001429', 'Spectrum3_001462', 'Spectrum4_000430', 'Spectrum5_001187', 'Epitope ID:122239', 'Sulfanilamide, N1-(6-methoxy-3-pyridazinyl)-', 'Oprea1_275757', 'SCHEMBL93617', 'BSPBio_000648', 'BSPBio_002983', 'KBioGR_000760', 'KBioSS_001631', '5-25-12-00424 (Beilstein Handbook Reference)', 'MLS000100719', 'MLS001148433', 'DivK1c_000239', 'SPECTRUM1501156', 'SPBio_001538', 'SPBio_002587', 'BPBio1_000714', 'CHEMBL268869', 'Sulfanilamide, N(sup 1)-(6-methoxy-3-pyridazinyl)-', '4-Amino-N-(6-methoxy-pyridazin-3-yl)-benzenesulfonamide', 'GTPL12686', 'HMS500L21', 'KBio1_000239', 'KBio2_001631', 'KBio2_004199', 'KBio2_006767', 'KBio3_002483', 'NINDS_000239', 'HMS1570A10', 'HMS1921L17', 'HMS2092J05', 'HMS2097A10', 'HMS2234F17', 'HMS3652H21', 'HMS3714A10', 'Pharmakon1600-01501156', 'SULFAMETHOXYPYRIDAZINE [MI]', '3-Methoxy-6-sulfanilamidopyridazine', 'HY-B1387', 'Tox21_110373', 'CCG-38976', 'MFCD00057372', 'NSC757875', 's4250', 'SULFAMETHOXYPYRIDAZINE [MART.]', 'AKOS000605846', 'Tox21_110373_1', 'CS-4821', 'DB13773', 'NSC 757875', 'SDCCGMLS-0003277.P003', 'SULFAMETHOXYPYRIDAZINE [WHO-DD]', 'SULFAMETHOXYPYRIDAZINE [WHO-IP]', 'IDI1_000239', 'NCGC00016324-02', 'NCGC00016324-03', 'NCGC00016324-04', 'NCGC00016324-05', 'NCGC00016324-06', 'NCGC00016324-08', 'NCGC00016324-09', 'NCGC00022232-03', 'NCGC00022232-04', 'AC-12005', 'AC-32613', 'BS-32820', 'SBI-0051666.P002', 'Sulfamethoxypyridazine, analytical standard', 'AB00052228', 'NS00003006', 'S0591', 'SW196429-3', 'SULFAMETHOXYPYRIDAZINUM [WHO-IP LATIN]', 'D02439', 'D70409', 'AB00052228_12', 'A839894', 'Q7636177', 'SR-01000000179-3', 'SR-01000000179-4', 'W-104237', 'BRD-K00938507-001-05-3', 'BRD-K00938507-001-13-7', 'Sulfamethoxypyridazine 1000 microg/mL in Acetonitrile', '4-amino-N-[6-(methyloxy)pyridazin-3-yl]benzenesulfonamide', 'Sulfamethoxypyridazine, VETRANAL(TM), analytical standard', 'Sulfamethoxypyridazine, European Pharmacopoeia (EP) Reference Standard', 'Sulphamethazine Sodium Salt', 'benzenesulfonamide,4-amino-n-(6-methoxy-3-pyridazinyl)-', 'FT-0653623', 'sulfamethoxypyridazine', 'Sulfamethoxypyridazine', '80-35-3']	280.063011	-0.4634399999999994	both	mcebio	pluskal_mce_1D2_I20_id
DANYIYRPLHHOCZ-UHFFFAOYSA-N	DANYIYRPLHHOCZ	COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	acacetin	"['acacetin', '480-44-4', 'Linarigenin', ""5,7-Dihydroxy-4'-methoxyflavone"", 'Buddleoflavonol', 'Acacetine', ""4'-Methoxyapigenin"", '5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one', 'Linarisenin', ""Apigenin 4'-methyl ether"", 'Akatsetin', ""5,7-Dioxy-4'-methoxyflavone"", ""Apisenin 4'-methyl ether"", '5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one', ""Apigenin 4'-dimethyl ether"", '4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-', 'NSC 76061', ""Flavone, 5,7-dihydroxy-4'-methoxy-"", 'ACAETIN', ""4'-O-Methylapigenin"", 'NSC76061', 'NSC-76061', 'KWI7J0A2CC', '5,7-Dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone', ""4'-Methoxy-5,7-dihydroxyflavone"", 'MLS002693970', 'CHEMBL243664', 'CHEBI:15335', 'MFCD00016936', 'SMR001233299', 'SR-01000841189', 'EINECS 207-552-3', 'UNII-KWI7J0A2CC', 'BRN 0277879', 'Acaceztin', 'Acacetin?', ""4'-Methylapigenin"", 'Prestwick_49', '5,7-Dihydroxy-4', 'Kinome_3212', 'Spectrum_000135', 'ACACETIN [MI]', 'Prestwick0_000695', 'Prestwick1_000695', 'Prestwick2_000695', 'Prestwick3_000695', 'Spectrum5_000930', 'Acacetin, analytical standard', 'BSPBio_000849', 'KBioSS_000595', 'SPECTRUM200499', '5-18-04-00575 (Beilstein Handbook Reference)', 'MLS002153960', 'DivK1c_000878', 'SCHEMBL107712', 'SPBio_002770', 'BPBio1_000935', 'BCBcMAP01_000082', 'BDBM23415', 'HMS502L20', 'KBio1_000878', 'KBio2_000595', 'KBio2_003163', 'KBio2_005731', '5,7-dihydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one', ""APIGENIN-4'-METHYL ETHER"", 'DTXSID00197383', ""Flavone,7-dihydroxy-4'-methoxy-"", 'NINDS_000878', 'HMS1570K11', 'HMS1922P12', 'HMS2097K11', 'HMS2234J17', 'HMS3374F03', 'Acacetin, >=97.0% (HPLC)', 'BCP15815', 'HY-N0451', 'LMPK12110468', 's5318', 'AKOS015903365', 'CCG-208517', 'CS-5336', 'IDI1_000878', 'SMP1_000001', 'NCGC00016458-01', 'NCGC00016458-02', 'NCGC00016458-03', 'NCGC00016458-04', 'NCGC00016458-05', 'NCGC00095213-01', 'NCGC00095213-02', 'NCGC00095213-03', 'NCGC00179402-01', '1ST15637', 'AC-33976', 'AS-70345', 'CAS-480-44-4', 'WLN: T66 BO EVJ CR DO1& GQ IQ', 'DB-051509', 'NS00031752', 'C01470', 'Q2822213', 'SR-01000841189-3', 'SR-01000841189-4', 'BRD-K77685744-001-03-6', 'BRD-K77685744-001-07-7', '5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one #', '2-(4-Methoxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-methoxyphenyl)-', 'BE7185D3-6331-4E84-8C8E-5D10E505E37A', '4-Methylapigenin', 'FT-0645060', 'A14741', 'acacetin', 'Acacetin', '480-44-4']"	284.068473	1.58402	both	mcebio	pluskal_mce_1D2_I20_id
YDDGKXBLOXEEMN-IABMMNSOSA-N	YDDGKXBLOXEEMN	O=C(C=Cc1cc(O)c(O)cc1)OC(C(=O)O)C(OC(=O)C=Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1)C(=O)O	Chicoric acid	['Chicoric acid', 'Cichoric Acid', 'L-Chicoric acid', '70831-56-0', '6537-80-0', '(-)-Chicoric acid', 'dicaffeoyltartaric acid', '(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid', '(-)-L-Chicoric acid', 'L-Cichoric acid', 'NSC 699173', 'L-DCTA', 'Chicoric acid, (-)-', 'NSC699173', 'S4YY3V8YHD', 'Dicaffeoyl-L-tartaric acid', 'CHEBI:3594', 'CHEMBL282731', 'DTXSID0033332', '(2R,3R)-2,3-bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)succinic acid', '2,3-Bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)butanedioic acid', '(R-(R*,R*-(E,E)))-2,3-Bis((3-(3,4-dihydroxphenyl)-1-oxo-2-propenyl)oxy)butanedioic acid', 'NSC-699173', '(2R,3R)-2,3-Bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]succinic Acid', 'ChicoricAcid', '(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid', 'Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2R,3R)-', 'UNII-S4YY3V8YHD', 'L-Chicoricacid', '1-chicoricacid', 'Cichoric-Acid', 'l-Chicoric-acid', 'GKP', '(-)-Chicoric acid;trans-Caffeoyltartaric acid', 'L-CA', 'trans-Caffeoyltartaric acid', '(-)-CICHORIC ACID', '2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid', 'CHICORIC ACID [USP-RS]', 'DTXCID8013332', 'SCHEMBL15532218', '2,3-Dicaffeoyl-L-tartaric acid', 'YDDGKXBLOXEEMN-IABMMNSOSA-N', 'Chicoric Acid, >=95% (HPLC)', 'HY-N0457', 'Tox21_201055', 'BDBM50076273', 'MFCD00189418', 's9133', 'AKOS000278435', 'CCG-269487', 'CS-4262', 'Butanedioic acid, 2,3-bis(((2E)-3-(3,4-dihydroxphenyl)-1-oxo-2-propenyl)oxy)-, (2R,3R)-', '( -)-Chicoric acid, analytical standard', 'NCGC00091914-01', 'NCGC00091914-02', 'NCGC00091914-04', 'NCGC00258608-01', '1ST40121', 'AC-34315', 'AC-36990', 'AS-56447', 'Butanedioic acid, 2,3-bis((3-(3,4-dihydroxphenyl)-1-oxo-2-propenyl)oxy)-, (R-(R*,R*-(E,E)))-', 'CAS-70831-56-0', 'C3450', 'NS00037116', 'D78144', 'A914269', 'Q5119402', 'TARTARIC ACID, BIS(3,4-DIHYDROXYCINNAMATE)', 'Chicoric Acid, United States Pharmacopeia (USP) Reference Standard', '(2R,3R)-2,3-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)succinic acid', '(2R,3R)-2,3-bis((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)succinic acid', '(2R,3R)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-succinic acid', '(2R,3R)-2,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]butanedioic acid', '(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}succinic acid', '(2R,3R)-2,3-bis{[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid', '[S-(R*,R*)]-2,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]butanedioic acid', 'butanedioic acid, 2,3-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (2R,3R)-', 'Butanedioic acid, 2,3-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (R-(R*,R*))-', 'Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2R,3R)- (9CI)', 'Butanedioic acid, 2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [R-[R*,R*-(E,E)]]-', 'NCGC00091914-04!(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid', 'Cichoric acid;Dicaffeoyltartaric acid', '( ?)-Chicoric acid', 'ECH PURPUREA PE', 'Echinacea Purpurea powder', 'ECH ANGUSTIFOLIA PE', '(-)-Chicoric acid; trans-Caffeoyltartaric acid', 'Chicoric acid', 'L-Chicoric Acid', '70831-56-0']	474.079826	-0.7306600000000003	negative	mcebio	pluskal_mce_1D2_I20_id
AIULWNKTYPZYAN-SFHVURJKSA-N	AIULWNKTYPZYAN	CCCCCCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1	CCCCCCCCC[C@H](O)CC(=O)CCc1cc(OC)c(O)cc1	10-Gingerol	['10-Gingerol', '23513-15-7', '(10)-Gingerol', '[10]-Gingerol', '(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone', 'UNII-ND6ZLI4J0V', 'ND6ZLI4J0V', '(S)- 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone', '(5s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one', '3-Tetradecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (5S)-', 'CHEMBL549472', 'CHEBI:81134', '(+)-(S)-[10]-Gingerol', 'DTXSID80178079', '(5S)-(10)-GINGEROL', '3-Tetradecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-', 'MFCD01682694', '(+)-(S)-(10)-GINGEROL', '(S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one', '(5S)-5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)-3-TETRADECANONE', '(S)-10-Gingerol', 'SCHEMBL16488702', 'DTXCID60100570', 'AIULWNKTYPZYAN-SFHVURJKSA-N', 'SRCG-00267', 'HY-N0448', '[10]-Gingerol, analytical standard', 'BDBM50317425', 's9091', 'AKOS015888437', 'AC-1446', 'CCG-268037', '[10]-Gingerol, >=95% (HPLC)', '1ST40212', 'AS-71715', 'PD053774', '10-GINGEROL (CONSTITUENT OF GINGER)', 'CS-0008981', 'C17496', '10-GINGEROL (CONSTITUENT OF GINGER) [DSC]', 'Q-100301', 'Q27155092', '10-Gingerol', '10-Gingerol', '23513-15-7']	350.24571	3.814670000000003	both	mcebio	pluskal_mce_1D2_I20_id
BOTWFXYSPFMFNR-PYDDKJGSSA-N	BOTWFXYSPFMFNR	CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C	C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	Phytol	['Phytol', '150-86-7', 'trans-Phytol', '(E)-Phytol', '2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (2E,7R,11R)-', '(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol', 'CHEBI:17327', '(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol', 'UNII-MZQ4XE15TP', 'MZQ4XE15TP', 'EINECS 205-776-6', 'BRN 1726098', 'CCRIS 8226', '2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (R-(R*,R*-(E)))-', 'AI3-24344', '(E,R,R)-PHYTOL', '3,7,11,15-Tetramethylhexadec-2-en-1-ol', 'PHYTOL, (E)-', '(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol', 'DTXSID1040586', '(7R,11R,2E)-PHYTOL', '4-01-00-02208 (Beilstein Handbook Reference)', 'FEMA NO. 4196, E-', '(7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-ol', '2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (7R,11R)-', '2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (theta-(theta,theta-(E)))-', '3R,7R,11R,15-tetramethyl-2E-hexadecen-1-ol', '2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]-', 'MFCD00151280', '(2E)(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol', 'Phytol, E-', 'PHYTOL [INCI]', 'PHYTOL [MI]', 'SCHEMBL22783', 'SCHEMBL22785', '3,7,11,15-teramethyl-2-hexadecene-1-ol-, (2E,7R,11R)-', '3,7,11,15-Tetramethyl-2-hexadecen-1-ol-, (2E,7R,11R)-', 'CHEMBL1644111', 'DTXCID9020586', '123164-54-5', 'HY-N3075', 'BDBM50041288', 'AKOS015841769', 'PHYTOL (CHIRAL NATURAL ISOMER)', 'LMPR0104010002', 'AS-18094', 'CS-0023163', 'NS00005387', 'P0411', 'C01389', 'P50002', 'A809083', 'EN300-18543961', 'EN300-21585234', 'Q415945', 'EF32FF86-42DC-475E-935A-5C0AE6F1CAA0', '(7R,11R)-3,7,11,15-TETRAMETHYLHEXADEC-2-EN-1-OL', '(Z,E)-phytol', '(E)\u200b-\u200bPhytol', 'Phytol', 'Phytol', '150-86-7']	296.307916	6.364100000000007	missing	mcebio	pluskal_mce_1D2_I21_id
FVIZARNDLVOMSU-IRFFNABBSA-N	FVIZARNDLVOMSU	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C	ginsenoside C-K	['ginsenoside C-K', '39262-14-1', 'ginsenoside CK', 'ginsenoside compound K', 'Ginsenoside K', 'ginsenoside M1', '20(S)-GINSENOSIDE CK', 'CHEBI:77146', '(2s,3r,4s,5s,6r)-2-[(2s)-2-[(3s,5r,8r,9r,10r,12r,13r,14r,17s)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '3-O-Deglucosylginsenoside F2', 'Protopanaxadiol 20-O-glucoside', 'CHEMBL3355096', 'G8D4792Q7K', '(20S)-20-(beta-D-Glucopyranosyloxy)dammara-24-ene-3beta,12beta-diol', 'GM1 saponin', '(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'IH901 cpd', 'ginsenosideCK', 'Compound-K', 'ginsenoside-C-K', 'Ginsenoside compound K; Ginsenoside K', 'Ginsenoside metabolite M1', '(20S)-ginsenoside C-K', 'NT3 VAN SC6', '20-O-beta-D-glucopyranosyl-20(S)-protopanaxadiol', 'UNII-G8D4792Q7K', '20-O-(beta-D-glucopyranosyl)-20(S)-protopanaxadiol', 'SCHEMBL18179307', 'DTXSID60431770', 'HY-N0904', 'BDBM50023446', 'IH 901', 'MFCD07772261', 's9105', 'AKOS037514664', 'CCG-270260', 'CS-3840', 'AC-33947', 'AS-82692', 'G0590', 'C22127', '20-O-beta-Glucopyranosyl-20(S)-protopanaxadiol', 'A873672', 'Q-100455', 'Q27146701', '20-(beta-D-glucopyranosyloxy)dammar-24-ene-3beta,12-diol', '20(S)-PROTOPANAXADIOL 20-O-.BETA.-D-GLUCOPYRANOSIDE', '20beta-(beta-D-glucopyranosyloxy)dammar-24-ene-3beta,12beta-diol', '(3beta,12beta)-3,12-dihydroxydammar-24-en-20-yl beta-D-glucopyranoside', '(3.BETA.,12.BETA.)-3,12-DIHYDROXYDAMMAR-24-EN-20-YL .BETA.-D-GLUCOPYRANOSIDE', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-3,12-DIHYDROXYDAMMAR-24-EN-20-YL', 'ginsenoside C-K', 'Ginsenoside C-K', '39262-14-1']	622.444469	4.324800000000002	both	mcebio	pluskal_mce_1D2_I21_id
JWUXJYZVKZKLTJ-UHFFFAOYSA-N	JWUXJYZVKZKLTJ	CC1(C)CC(=O)CC(C)(C)N1	CC1(C)CC(=O)CC(C)(C)N1	Triacetonamine	['Triacetonamine', '826-36-8', '2,2,6,6-Tetramethyl-4-piperidone', '2,2,6,6-tetramethylpiperidin-4-one', 'Triacetonamin', 'Triacetone amine', '2,2,6,6-Tetramethyl-4-piperidinone', 'Vincubine', 'Vincubina', '2,2,6,6-Tetramethyl-4-oxopiperidine', '4-Piperidinone, 2,2,6,6-tetramethyl-', 'Trojacetonoaminy', '2,2,6,6-Tetramethylpiperidone', 'Odoratine', '4-Oxo-2,2,6,6-tetramethylpiperidine', '2,2,6,6-Tetramethylpiperidinone', 'Triacetoneamine', '2,2,6,6-Tetramethyl-piperidin-4-one', 'NSC 16579', '4-Oxo-2,2,6,6-tetramethyl-4-piperidone', '4-PIPERIDONE, 2,2,6,6-TETRAMETHYL-', 'DTXSID4041527', '2K4430S3XP', 'NSC-16579', '4-OXO-2,2,6,6-TETRAMETHYLPIPERIDINE (D17, 15N)', 'Trojacetonoaminy [Polish]', 'TMPone', 'Tetramethylpiperidinone', 'EINECS 212-554-2', 'BRN 0112665', 'UNII-2K4430S3XP', 'Odoratin?', 'EC 212-554-2', 'Ikh 196', 'Oprea1_386573', 'SCHEMBL38953', '5-21-06-00538 (Beilstein Handbook Reference)', '2,2,6,6-tetramethylpiperidone-4-toluene-p- sulfonate', 'CHEMBL117614', 'IKH-19', 'DTXCID2021527', 'JWUXJYZVKZKLTJ-UHFFFAOYSA-', '2,6,6-Tetramethyl-4-piperidone', 'CHEBI:177813', '2,6,6-Tetramethyl-4-piperidinone', '2,2,6,6-teramethyl-4-piperidone', 'HY-N1131', 'NSC16579', 'STR06804', '2,2,6,6-Tetramethyl-g-piperidone', '2,6,6-Tetramethyl-4-oxopiperidine', 'Tox21_300816', 'CCG-44306', 'MFCD00005975', 'STK256617', 'AKOS000120903', 'AC-2702', 'SB74533', '2,2,6, 6-Tetramethyl-4-piperidinone', 'NCGC00248182-01', 'NCGC00248182-02', 'NCGC00254720-01', 'CAS-826-36-8', '2,2,6,6-Tetramethyl-4-piperidone, 95%', 'TO0127900', 'CS-0016419', 'NS00008501', 'S4859', 'T1424', 'EN300-18105', 'P19976', 'AB00375601-03', 'Q6120732', 'SR-01000634150-1', 'W-104169', 'F8889-5387', 'Z1250100692', 'InChI=1/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3', 'Tempidon', '80404-11-1', 'FT-0609128', 'Triacetonamine', 'Triacetonamine', '826-36-8']	155.131014	1.4961	positive	mcebio	pluskal_mce_1D2_I21_id
CDAISMWEOUEBRE-UHFFFAOYSA-N	CDAISMWEOUEBRE	OC1C(O)C(O)C(O)C(O)C1O	OC1C(O)C(O)C(O)C(O)C1O	inositol	['inositol', 'myo-inositol', 'Scyllo-inositol', 'epi-Inositol', 'Muco-Inositol', 'Allo-inositol', 'i-Inositol', '87-89-8', 'meso-Inositol', 'D-chiro-Inositol', 'Neo-inositol', '643-12-9', '1L-Chiro-inositol', 'D-(+)-chiro-Inositol', 'cis-Inositol', '488-59-5', '1D-Chiro-inositol', 'Myoinositol', 'Scyllitol', 'Cyclohexane-1,2,3,4,5,6-hexaol', '6917-35-7', '488-58-4', 'cyclohexane-1,2,3,4,5,6-hexol', 'Quercinitol', '551-72-4', 'mesoinositol', 'Cocositol', 'Meat sugar', 'Myoinosite', 'Dambose', 'chiro-inositol', '41546-34-3', 'Inositene', 'Inositina', 'L-chiro-Inositol', 'Phaseomannite', 'Inosital', 'Inosite', 'Inositol, myo-', 'Iso-inositol', 'Cyclohexitol', 'Phaseomannitol', '643-10-7', 'Mesoinosit', 'Mesoinosite', 'Scyllite', 'Mesovit', 'Nucite', 'Mesol', '488-55-1', 'Cyclohexanehexol', 'D-chiro Inositol', 'Inositol, meso-', 'cis-1,2,3,5-trans-4,6-Cyclohexanehexol', 'D-myo-Inositol', '488-54-0', 'Bios I', 'Insitolum', 'Isoinositol', 'L-(-)-chiro-Inositol', '(-)-Inositol', '576-63-6', 'd-Inositol', 'L-Inositol', 'L-myo-Inositol', 'Inositol, allo-', 'Inositol, muco-', 'Inositol, i-', 'Inositol, scyllo-', 'Inositol (VAN)', 'alloinositol', 'neoinositol', 'Hexahydroxycyclohexane', 'Levoinositol', 'scyllo-Cyclohexanehexol', '1D-myo-Inositol', '1L-myo-Inositol', 'Inositol, cis-', 'Inositol, epi-', 'Inositol, neo-', 'epi-Cyclohexanehexol', '(+)-Inositol', '1,2,3,4,5,6-Cyclohexanehexol', '(-)-chiro-Inositol', 'ELND005', 'Rat antispectacled eye factor', '(1R,2R,3S,4R,5r,6S)-cyclohexane-1,2,3,4,5,6-hexaol', 'CCRIS 6745', '1,2,3,5-trans-4,6-Cyclohexanehexol, cis-', '38876-99-2', 'AZD 103', 'Chiro-inositol, (-)-', 'Inositol, myo', '(1R,2R,3S,4S,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', 'MFCD00077932', '(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol', '1,3,5/2,4,6-Hexahydroxycyclohexane', '(1R,2R,3R,4R,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', '1-L-chiro-Inositol', 'Inositol, D-chiro-', '(+)-Chiro-Inositol', 'CHEBI:17268', 'AI3-16111', 'NSC8101', '1,3,5/2,4,6-cyclohexanehexol', '1,2,3,5/4,6-Cyclohexanehexol', 'NSC 8101', 'NSC-8101', 'Chiro-inositol, (+)-', '(1R,2R,3R,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE', 'MFCD00065455', 'NSC-25142', 'NSC-55551', 'NSC404118', 'myo-Inositol;meso-Inositol', '1,2,3,4,5,6-Hexahydroxycyclohexane', 'NSC 404118', 'NSC-404118', 'J101.890F', 'J101.891D', '(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol', '63GQX5QW03', '8LQ63P85IC', '9O6Y5O4P9W', 'ELND-005', 'R1Y9F3N15A', '(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', 'DTXSID7023146', 'CHEBI:10642', 'CHEBI:23927', 'CHEBI:27372', 'CHEBI:27987', 'AZD-103', '4661D3JP8D', '6R79WV4R10', 'M94176HJ2F', 'Inositol (VAN8C', 'NSC45517', 'NSC55551', 'NSC55552', 'NSC-55552', 'NSC-55558', '1VS4X81277', 'NSC-103959', 'NSC-127230', 'INS', 'NCGC00159409-02', '(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol', '4L6452S749', '587A93P465', 'Inositol, myo- (8CI)', 'MYO-INOSITOL-1,2,3,4,5,6-D6', '1,3,4,5,6-Cyclohexanehexol', '1,3,5/4,6-Cyclohexanehexol', 'DTXCID2065254', '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol', '1,2,4/3,5,6-cyclohexanehexol', '(1R,2R,3S,4S,5S,6R)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL', 'rel-(1r,2r,3r,4r,5r,6r)-Cyclohexane-1,2,3,4,5,6-hexaol', 'rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', 'Mouse antialopecia factor', '1,2,3,4,5,6-Cyclohexanehexol #', 'cis-1,2,3,4,5,6-cyclohexanehexol', 'CAS-87-89-8', 'cis-1,3,5-trans-4,6-Cyclohexanehexol', 'SMR000857145', 'SMR000857319', 'SMR000857320', 'ELND 005', 'SR-05000001655', 'EINECS 201-781-2', 'inositols', 'UNII-63GQX5QW03', 'UNII-8LQ63P85IC', 'UNII-9O6Y5O4P9W', 'UNII-R1Y9F3N15A', 'Matezodambose', 'an inositol', 'Inositol [Nonspecific isomer]', 'UNII-4661D3JP8D', 'UNII-6R79WV4R10', 'UNII-M94176HJ2F', 'Muscle sugar', 'inositol myo-', 'UNII-1VS4X81277', '4irx', 'Inositol, chiro-', 'rac-chiro-inositol', 'UNII-4L6452S749', 'UNII-587A93P465', 'Inosital (TN)', 'Inositol (NF)', 'CBU', 'EINECS 207-681-5', 'EINECS 207-682-0', 'EINECS 209-000-7', 'EINECS 211-393-5', 'EINECS 211-394-0', 'EINECS 230-024-9', 'NSC 25142', 'EPIINOSITOL', '(+)-Epi-Inositol', 'CHIRO-INOSITOLS', 'allo-Inositol, 97%', 'Inositol [USAN:NF]', 'INOSITOL, MESO', 'Spectrum_001595', '2os9', 'INOSITOL [INCI]', 'INOSITOL [USAN]', 'INOSITOL [FCC]', 'INOSITOL [INN]', 'orthorhombic myo-inositol', 'D-(+)-Chiro Inositol', 'DL-CHIRO-INOSITOL', 'INOSITOL [MI]', 'INOSITOL (D)', 'INOSITOL (L)', 'INOSITOL [VANDF]', 'Spectrum3_001053', 'Spectrum4_001193', 'Spectrum5_000961', 'myo-Inositol, >=99%', 'INOSITOL [MART.]', 'bmse000102', 'bmse000103', 'bmse000113', 'bmse000901', 'bmse000922', 'Epitope ID:144993', 'INOSITOL [USP-RS]', 'INOSITOL [WHO-DD]', 'scyllo-Inositol, >=98%', 'SCHEMBL5831', 'SCHEMBL5832', 'SCHEMBL5969', 'NCIOpen2_008191', 'BSPBio_002606', 'KBioGR_001885', 'KBioSS_002075', 'MLS001332377', 'MLS001332378', 'MLS001335965', 'MLS001335966', 'MLS001335967', 'MLS001335968', 'SCHEMBL187278', 'SCHEMBL187397', 'SCHEMBL187796', 'SCHEMBL188106', 'SCHEMBL188237', 'SCHEMBL491333', 'SCHEMBL959404', 'SCHEMBL959405', 'CHEMBL278373', 'CHEMBL468154', 'GTPL4495', 'GTPL4645', 'GTPL4648', 'GTPL4649', 'MEGxp0_001817', 'SCHEMBL1055883', 'SCHEMBL4748543', 'SCHEMBL6378921', 'SCHEMBL6468882', 'SCHEMBL6791918', 'CHEMBL1222251', 'CHEMBL1231671', 'CHEMBL1950780', 'CHEMBL3976780', 'SCHEMBL12371461', 'SCHEMBL12377889', 'SCHEMBL12411898', 'SCHEMBL12711208', 'SCHEMBL12735687', 'SCHEMBL13058696', 'SCHEMBL13114115', 'SCHEMBL13114116', 'SCHEMBL13114128', 'SCHEMBL13207905', 'SCHEMBL13580047', 'SCHEMBL14542470', 'SCHEMBL21388397', 'ACon1_002457', 'CHEBI:22357', 'CHEBI:23311', 'CHEBI:24848', 'CHEBI:25492', 'CHEBI:27374', 'D-(+)-chiro-Inositol, 95%', 'KBio2_002075', 'KBio2_004643', 'KBio2_007211', 'KBio3_001826', 'L-(-)-chiro-Inositol, 95%', 'DTXSID30110000', 'DTXSID50905091', 'myo-Inositol, p.a., 98.0%', 'CDAISMWEOUEBRE-GNIYUCBRSA-N', 'CDAISMWEOUEBRE-GPIVLXJGSA-N', 'CDAISMWEOUEBRE-LOLGQZEGSA-N', 'CDAISMWEOUEBRE-NIPYSYMMSA-N', 'CDAISMWEOUEBRE-OQYPVSDDSA-N', '1,2,3,4,5/6-cyclohexanehexol', '1,2,3,4/5,6-cyclohexanehexol', '1,2,3/4,5,6-cyclohexanehexol', '1,2,4,5/3,6-cyclohexanehexol', 'DTXSID101028818', 'DTXSID101028820', 'DTXSID201028823', 'DTXSID301028826', 'DTXSID601028825', 'DTXSID901028824', 'HMS2091N13', 'HMS2230N03', 'HMS2235H05', 'HMS2235M23', 'HMS3369B06', 'HMS3369F20', 'HMS3373E05', 'Pharmakon1600-01500352', 'D-CHIRO-INOSITOL [USP-RS]', 'D-CHIRO-INOSITOL [WHO-DD]', 'BCP25172', 'HY-B1411', 'HY-N3021', 'MYO-INOSITOL [EP MONOGRAPH]', 'NSC25142', 'NSC55558', 'Tox21_111642', 'Tox21_302035', 'CCG-36096', 'cis-Inositol, >=98.0% (TLC)', 'MFCD00003863', 'MFCD00272608', 'MFCD00799555', 'MFCD00799556', 'MFCD01321249', 'NSC 55552', 'NSC 55558', 'NSC-45517', 'NSC103959', 'NSC127230', 'NSC757076', 's4530', 'epi-Inositol, >=98.0% (HPLC)', '1,2,3,4,5,6/0-cyclohexanetetrol', 'AKOS006240678', 'AKOS006332036', 'AKOS015895894', 'AKOS015912905', 'AKOS015912934', 'AKOS015960429', 'AKOS015960633', 'AKOS015994742', 'AKOS024318869', 'AKOS027320475', 'AKOS027327401', 'Tox21_111642_1', 'CS-4782', 'CS-W010757', 'CS-W017225', 'DB03106', 'DB13178', 'DB15350', 'HY-W010041', 'HY-W016509', 'HY-W021265', 'HY-W127726', 'J9.771C', 'KS-1284', 'KS-1420', 'NSC 103959', 'NSC 127230', 'NSC-757076', 'SB44732', 'SB45039', 'SB46764', 'SB46855', 'D-chiro-Inositol, >=98.0% (HPLC)', 'NCGC00159409-03', 'NCGC00159409-04', 'NCGC00159409-07', 'NCGC00169828-01', 'NCGC00178580-01', 'NCGC00178580-03', 'NCGC00255362-01', 'AC-11070', 'AS-10616', 'AS-68396', 'AS-68424', 'cyclohexane-1R,2R,3S,4S,5R,6S-hexol', 'LS-13189', 'NCI60_041778', 'SY060836', 'myo-Inositol, purum, >=98.0% (HPLC)', 'rac-chiro-1,2,3,4,5,6-cyclohexanehexol', 'SBI-0051369.P003', 'cis-1,2,4-trans-3,5,6-Cyclohexanehexol', 'HY-121962', 'J101.888D', 'J101.889B', 'J101.892B', 'myo-Inositol, for microbiology, >=99.0%', 'CS-0023004', 'CS-0039882', 'CS-0083766', 'CS-0185922', 'CS-0369552', 'FT-0627237', 'FT-0632208', 'FT-0632209', 'FT-0632730', 'FT-0652045', 'FT-0670351', 'FT-0670357', 'FT-0693444', 'FT-0693614', 'I0040', 'I0628', 'I0629', 'I0630', 'I0631', 'I0632', 'I0633', 'NS00007581', 'NS00074234', 'NS00079417', 'NS00079658', 'NS00080052', 'NS00080101', 'NS00080335', 'S6176', 'EN300-82941', 'myo-Inositol, BioUltra, >=99.5% (HPLC)', 'myo-Inositol, SAJ special grade, >=99.0%', 'myo-Inositol, Vetec(TM) reagent grade, 99%', 'C00137', 'C06151', 'C06152', 'C06153', 'C19891', 'D08079', 'D78450', 'D91187', 'D91188', 'D91189', 'E78671', 'EN300-658805', 'F19572', 'I-6500', 'M01914', 'T72516', 'AB00051982_13', 'EN300-7361851', 'EN300-7411506', 'A834712', 'A836375', 'A866896', 'EN300-19631206', 'EN300-19632288', 'EN300-25914216', 'Q407997', 'Q743661', 'Q-201583', 'Q2838375', 'Q2974313', 'Q3011024', 'Q3023527', 'Q3205874', 'Q3331426', 'Q3347078', 'Q3589114', 'SR-05000001655-1', 'SR-05000001655-5', 'W-202861', 'W-202862', 'W-203081', 'W-203168', 'W-203392', '1,2,4/3,5,6-Cyclohexane-1,2,3,4,5,6-hexol', '7B0CEF84-D9CE-4A88-AA7D-EC50C89387A5', '1D7A27BF-6060-4FA9-AC46-3BD18DBA406E', '220128F1-89BF-442D-AD6D-E6D1EA7BA625', 'Z1486007281', '(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2S,3r,4R,5S,6r)-cyclohexane-1,2,3,4,5,6-hexol', '(1R,2S,3s,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol', 'Inositol, United States Pharmacopeia (USP) Reference Standard', 'myo-Inositol, European Pharmacopoeia (EP) Reference Standard', '1,2,3,4,5,6-Cyclohexanehexol, (cis,cis,cis,trans,cis,trans)- #', '1,2,3,4,5,6-cyclohexanehexol, (1alpha,2alpha,3alpha,4beta,5alpha,6beta)', 'Inositol, Pharmaceutical Secondary Standard; Certified Reference Material', '1.ALPHA.,2.ALPHA.,3.BETA.,4.ALPHA.,5.BETA.,6.BETA.-CYCLOHEXANEHEXOL', '2H3', 'myo-Inositol, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture', 'Inositol NF 12', 'D-muco-Inositol', 'Inositol FCC', 'Epi-inositol, 98%', '1,2,3,4,5,6-Cyclohexanehexaol', 'D-myo-Inositol, Cell Culture Grade', 'STL453612', 'DB-051583', 'DB-051584', 'DB-054642', 'D-MYO-INOSITOL-1,2,5,6-TETRAPHOSPHATE SODIUM SALT', 'inositol', 'D-chiro-Inositol', '643-12-9']	180.063388	-3.834600000000001	negative	mcebio	pluskal_mce_1D2_I21_id
ZOCKGJZEUVPPPI-UHFFFAOYSA-N	ZOCKGJZEUVPPPI	CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1c(CCC(C)C(=O)OC(C(OC(=O)c3ccccc3)C2OC(C)=O)C4(C)O)nccc1	CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1c(CCC(C)C(=O)OC(C(OC(=O)c3ccccc3)C2OC(C)=O)C4(C)O)nccc1	Wilforine	['Wilforine', '26-Deoxywilfordine', '11088-09-8', '[20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate', 'ZOCKGJZEUVPPPI-UHFFFAOYSA-N', 'DTXSID201019937', 'BCP26009', 'HY-N0899', 'CS-3765', '1ST40321', 'AC-34427', 'MS-31603', 'NS00067863', 'S0921', '20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0(1),(2)(1).0(3),(2)?.0?,(1)(2)]hexacosa-7(12),8,10-trien-19-yl benzoate', 'Wilforine', 'Wilforine', '11088-09-8']	867.294964	1.9923700000000035	positive	mcebio	pluskal_mce_1D2_I21_id
ZCIGNRJZKPOIKD-CQXVEOKZSA-N	ZCIGNRJZKPOIKD	CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1	CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1	Cobicistat	['Cobicistat', '1004316-88-4', 'Cobicistat (GS-9350)', 'GS-9350', 'Tybost', 'GS 9350', 'UNII-LW2E03M5PG', 'cobicistatum', 'CHEBI:72291', 'LW2E03M5PG', 'COBICISTAT, (R,R,S)-', 'DTXSID00143269', 'EVOTAZ COMPONENT COBICISTAT', 'GENVOYA COMPONENT COBICISTAT', 'SYMTUZA COMPONENT COBICISTAT', 'REZOLSTA COMPONENT COBICISTAT', 'STRIBILD COMPONENT COBICISTAT', 'PREZCOBIX COMPONENT COBICISTAT', 'COBICISTAT COMPONENT OF EVOTAZ', 'COBICISTAT COMPONENT OF GENVOYA', 'COBICISTAT COMPONENT OF SYMTUZA', 'COBICISTAT COMPONENT OF STRIBILD', 'COBICISTAT COMPONENT OF PREZCOBIX', '1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate', '1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate', '1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate', '2,7,10,12-Tetraazatridecanoic acid, 12-methyl-13-(2-(1-methylethyl)-4-thiazolyl)-9-(2-(4-morpholinyl)ethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3R,6R,9S)-', 'thiazol-5-ylmethyl ((2R,5R)-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-4-morpholinobutanamido)-1,6-diphenylhexan-2-yl)carbamate', 'thiazol-5-ylmethyl (2R,5R)-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-4-morpholinobutanamido)-1,6-diphenylhexan-2-ylcarbamate', 'Cobicistat,GS-9350', '(1,3-THIAZOL-5-YL)METHYL (5S,8R,11R)-8,11-DIBENZYL-2-METHYL-5-(2-(MORPHOLIN-4-YL)ETHYL)-1-(2-(PROPAN-2-YL)-1,3-THIAZOL-4-YL)-3,6-DIOXO-2,4,7,12-TETRAAZATRIDECAN-13-OATE', '1,3-THIAZOL-5-YLMETHYL ((2R,5R)-5-(((2S)-2-((METHYL((2-(PROPAN-2-YL)-1,3-THIAZOL-4-YL)METHYL)CARBAMOYL)AMINO)-4-(MORPHOLIN-4-YL)BUTANOYL)AMINO)-1,6-DIPHENYLHEXAN-2-YL)CARBAMATE', '2,7,10,12-Tetraazatridecanoic acid, 12-methyl-13-[2-(1-methylethyl)-4-thiazolyl]-9-[2-(4-morpholinyl)ethyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3R,6R,9S)-', 'Cobicistat [USAN]', 'Cobicistat [USAN:INN]', '1,3-thiazol-5-ylmethyl ((2R,5R)-5-(((2S)-2-((((2-isopropyl-1,3-thiazol-4-yl)methyl)(methyl)carbamoyl)amino)-4-(morpholin-4-yl)butanoyl)amino)-1,6-diphenylhexan-2-yl)carbamate', 'Thiazol-5-ylmethyl ((1R,4R)-1-benzyl-4-(((2S)-2-((methyl((2-(1-methylethyl)thiazol-4-yl)methyl)carbamoyl)amino)-4-(morpholin-4-yl)butanoyl)amino)-5-phenylpentyl)carbamate', 'Thiazol-5-ylmethyl ((1R,4R)-1-benzyl-4-({(2S)-2-((methyl{(2-(1-methylethyl)thiazol-4-yl)methyl}carbamoyl)amino)-4-(morpholin-4-yl)butanoyl}amino)-5-phenylpentyl)carbamate', 'Tybost (TN)', 'COBICISTAT [MI]', 'COBICISTAT [INN]', 'COBICISTAT [JAN]', 'Cobicistat; GS-9350', 'COBICISTAT [VANDF]', 'COBICISTAT [WHO-DD]', 'Cobicistat on silicon dioxide', 'Cobicistat (JAN/USAN/INN)', 'GTPL7535', 'SCHEMBL2736227', 'CHEMBL2095208', 'COBICISTAT [ORANGE BOOK]', 'DTXCID1065760', 'V03AX03', 'ZCIGNRJZKPOIKD-CQXVEOKZSA-N', 'BCP06630', 'EX-A2578', 'BDBM50447471', 'MFCD18251449', 's2900', 'AKOS025404908', 'CCG-270459', 'CS-0742', 'DB09065', 'NCGC00386235-04', 'NCGC00386235-06', 'AC-28961', 'AS-17061', 'HY-10493', 'SW219553-1', 'D09881', 'AB01566899_01', 'EN300-7404993', 'Q5138908', '(1,3-thiazol-5-yl)methyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate', '1,3-Thiazol-5-ylmethyl ((2R,5R)-5-((2S)-2-(3-methyl-3-((2-(1-methylethyl)-1,3-thiazol-4-yl)methyl)ureido)-4-(morpholin-4-yl)butanamido)-1,6-diphenylhexan-2-yl)carbamate', 'thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-4-morpholino-butanoyl]amino]-5-phenyl-pentyl]carbamate', 'Cobicistat', 'Cobicistat', '1004316-88-4']	775.35496	5.727150000000007	both	mcebio	pluskal_mce_1D2_I21_id
KZMAWJRXKGLWGS-UHFFFAOYSA-N	KZMAWJRXKGLWGS	COCCCN(C(=O)CCl)c1nc(-c2ccc(OC)cc2)cs1	COCCCN(C(=O)CCl)c1nc(-c2ccc(OC)cc2)cs1	JT010	['JT010', '917562-33-5', '2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide', '2-Chloro-N-(4-(4-methoxyphenyl)thiazol-2-yl)-N-(3-methoxypropyl)acetamide', '2-Chloro-N-(4-(4-methoxyphenyl)thiazol-2-yl)-N-(3-methoxypropyl)-acetamide', 'JT-010', '2-Chloro-N-[4-(4-methoxyphenyl)-2-thiazolyl]-N-(3-methoxypropyl)acetamide', 'CHEMBL4516422', 'GTPL10275', 'DTXSID401336571', 'EX-A6706', 'JT010?', 'AKOS000745864', 'molecule 1 [PMID: 26630251]', 'CID 18524489', 'JT010, >=98% (HPLC)', 'MS-25543', 'HY-111132', 'CS-0034348', 'E87822', 'EN300-261629', 'Z2327893793', '2-Chloro-N-[4-(4-methoxyphenyl)-2-thiazolyl]-N-(3-methoxypropyl)-acetamide', 'J3.537.148F', 'JT010', 'JT010', '917562-33-5']	354.080491	2.2039600000000004	positive	mcebio	pluskal_mce_1D2_I21_id
CTNPALGJUAXMMC-PMFHANACSA-N	CTNPALGJUAXMMC	Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(C=C2C(=O)Nc3c2cc(F)cc3)[nH]1	Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1	452105-23-6	['452105-23-6', 'SU14813 double bond Z', 'SU-14813', 'SU14813', 'UNII-ZZ6VH5MZ17', 'SU 14813', '(S,Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-N-(2-hydroxy-3-morpholinopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'SU014813', 'ZZ6VH5MZ17', '627908-92-3', 'SU-014813', '1H-Pyrrole-3-carboxamide, 5-((5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-N-((2S)-2-hydroxy-3-(4-morpholinyl)propyl)-2,4-dimethyl-', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', '5-((5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', '1H-Pyrrole-3-carboxamide, 5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-(4-morpholinyl)propyl)-2,4-dimethyl-', '5-((Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'SCHEMBL902507', 'CHEMBL1721885', 'BDBM31095', 'cid_10138259', 'DTXSID701025698', 'CTA10523', 'HY-10501B', 'NSC800936', 'AKOS025404896', 'CS-1159', 'NSC-800936', 'NCGC00379021-01', 'PA-10138259', 'A924643', 'SU14813 double bond Z|452105-23-6|SU 14813', '5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(2S)-3-morpholin-4-yl-2-oxidanyl-propyl]-1H-pyrrole-3-carboxamide', '5-[(Z)-(5-fluoro-2-keto-indolin-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-morpholino-propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-(4-morpholinyl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', '1H-Pyrrole-3-carboxamide,5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-(4-morpholinyl)propyl]-2,4-diMethyl-', '849643-15-8', 'SU14813 (maleate)', 'SU14813 maleate', '(S,Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-N-(2-hydroxy-3-morpholinopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide maleate', '(Z)-but-2-enedioic acid;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', '5-[(Z)-(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-(4-morpholinyl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (2Z)-2-butenedioate', 'SCHEMBL3367367', 'DTXSID70463224', 'HY-10501A', 'CS-0649', '452105-23-6', 'SU14813 (maleate)', '849643-15-8']	442.201634	1.0320800000000006	both	mcebio	pluskal_mce_1D2_I21_id
DKMACHNQISHMDN-RPLLCQBOSA-N	DKMACHNQISHMDN	CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1	CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1	Almorexant	['Almorexant', 'ACT-078573', 'Almorexant [INN]', '871224-64-5', '1266467-63-3', '(R)-2-((S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide', 'UNII-9KCW39P2EI', '9KCW39P2EI', 'CHEMBL455136', '(2R)-2-((1S)-6,7-dimethoxy-1-{2-(4-(trifluoromethyl)phenyl)ethyl}-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide', 'Almorexant (INN)', '(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide', '(R)-2-((R)-6,7-DIMETHOXY-1-(4-(TRIFLUOROMETHYL)PHENETHYL)-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)-N-METHYL-2-PHENYLACETAMIDE', '(R)-2-((S)-6,7-diMethoxy-1-(4-(trifluoroMethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-Methyl-', '913358-93-7', '((2r)-2-((1s)-6,7-dimethoxy-1-(2-(4-trifluoromethylphenyl)-ethyl)-3,4-dihydro-1h-isoquinolin-2-yl)-n-methyl-2-phenylacetamide)', '(2R)-2-((1S)-6,7-DIMETHOXY-1-(2-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)-N-METHYL-2-PHENYLACETAMIDE', 'ALMOREXANT [MI]', 'ALMOREXANT [WHO-DD]', 'SCHEMBL196577', 'GTPL2886', 'CHEBI:177401', 'BCPP000414', 'DTXSID801007352', 'BCP02616', 'BDBM50292929', 'MFCD22419385', 'AKOS016011276', 'BCP9000275', 'DB06673', 'NCGC00378603-03', 'AC-24400', 'AS-17049', 'HY-10805', 'NS00072173', 'D09964', 'Q4355941', '(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(triluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide', '(2r)-2-{(1S)-6,7-dimethoxy-1-[2-(4-trifluoromethyl-phenyl)-ethyl]-3,4-dihydro-1h-isoquinolin-2-yl}-n-methyl-2-phenyl-acetamide', 'Almorexant HCl', 'ACT 078573', 'Almorexant', 'Almorexant', '871224-64-5']	512.228678	4.543530000000004	both	mcebio	pluskal_mce_1D2_I21_id
WVWOOAYQYLJEFD-UHFFFAOYSA-N	WVWOOAYQYLJEFD	O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1	O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1	PIMONIDAZOLE	"['PIMONIDAZOLE', '70132-50-2', 'PD 126675', 'Ro 03-8799', 'NSC 380540', 'NSC380540', 'NSC-380540', '1-(2-nitro-1H-imidazol-1-yl)-3-(piperidin-1-yl)propan-2-ol', '46JO4D76R2', 'Ro-038799', 'PD-126675', 'RO-03-8799', 'Pimonidazol', 'Pimonidazolum', 'Pimonidazol [Spanish]', 'Pimonidazolum [Latin]', 'Pimonidazole [INN:BAN]', 'UNII-46JO4D76R2', '1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-ol', 'alpha-[(2-Nitro-1H-imidazol-1-yl)methyl]-1-piperidineethanol hydrochloride', 'PIMONIDAZOLE [INN]', 'Oprea1_602493', 'SCHEMBL51977', 'CHEMBL58752', 'PIMONIDAZOLE [WHO-DD]', 'DTXSID50867867', 'Pimonidazole, >=98% (HPLC)', 'alpha-[(2-Nitro-1H-imidazol-1-yl)methyl]-1-piperidineethanol', 'BCP32117', '70132-50-2 (base)', 'MFCD00867974', 's9919', 'AKOS034831608', 'AKOS040742419', 'DB12485', 'HY-105129A', 'AS-83213', 'NCI60_003602', 'DB-100801', 'CS-0025086', 'F81795', 'SR-01000883979', ""1-(2'-hydroxy-3'-piperidylpropyl)-2-nitroimidazole"", 'SR-01000883979-1', '2-nitro-alpha-(piperidino)methyl-1-imidazole-ethanol', 'Q27258937', 'alpha-((2-Nitroimidazol-1-yl)methyl)-1-piperidineethanol', '(+-)-alpha-((2-Nitroimidazol-1-yl)methyl)-1-piperidineethanol', '.alpha.-[(2-Nitro-1H-imidazol-1-yl)methyl]-1-piperidineethanol', '(+/-)-.ALPHA.-((2-NITROIMIDAZOL-1-YL)METHYL)-1-PIPERIDINEETHANOL', '1-PIPERIDINEETHANOL, .ALPHA.-((2-NITRO-1H-IMIDAZOL-1-YL)METHYL)-', '1-(2-(hydroxy(oxido)amino)-1H-imidazol-1-yl)-3-(1-piperidinyl)-2-propanol', 'Ro038799; Ro-038799; PD 126675; PD126675; PD-126675; Ro 03-8799', '70132-51-3', 'Pimonidazole (hydrochloride)', 'Pimonidazole hydrochloride', '4QPV12Y60L', '1-Piperidineethanol, alpha-((2-nitro-1H-imidazol-1-yl)methyl)-, monohydrochloride', 'NSC-318502', '1-Piperidineethanol, a-[(2-nitro-1H-imidazol-1-yl)methyl]-,monohydrochloride', 'Pimonidazole HCl', 'UNII-4QPV12Y60L', 'SCHEMBL11390660', 'NSC318502', '1-Piperidineethanol, monohydrochloride', 'alpha-((2-Nitro-1H-imidazol-1-yl)methyl)-1-piperidineethanol hydrochloride', 'NSC 318502', 'MS-24151', 'HY-105129', 'CS-0025079', 'RO-03-8799-001', 'Q27260372', '1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-ol;hydrochloride', '2-nitro-alpha-(piperidino)methyl-1-imidazole-ethanol hydrochloride', '1-(2-Nitro-1H-imidazol-1-yl)-3-(piperidin-1-yl)propan-2-ol hydrochloride', '1-(2-Nitro-1H-imidazol-1-yl)-3-(piperidin-1-yl)propan-2-olhydrochloride', '1-PIPERIDINEETHANOL, .ALPHA.-((2-NITRO-1H-IMIDAZOL-1-YL)METHYL)-, MONOHYDROCHLORIDE', '1-PIPERIDINEETHANOL, .ALPHA.-((2-NITRO-1H-IMIDAZOL-1-YL)METHYL)-, HYDROCHLORIDE (1:1)', 'PIMONIDAZOLE', 'Pimonidazole (hydrochloride)', '70132-51-3']"	254.13789	0.2574899999999995	positive	mcebio	pluskal_mce_1D2_I21_id
CATQHDWESBRRQA-UHFFFAOYSA-N	CATQHDWESBRRQA	O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1	O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1	SD-06	['SD-06', '271576-80-8', 'SD-0006', '2-{4-[5-(4-Chlorophenyl)-4-Pyrimidin-4-Yl-1h-Pyrazol-3-Yl]piperidin-1-Yl}-2-Oxoethanol', 'SD 0006', 'SD0006', 'C57VF8YO91', 'CHEMBL1090173', 'CHEBI:82712', '1-(4-(5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl)piperidin-1-yl)-2-hydroxyethanone', '5-p-chlorophenyl-3-[N-(2-hydroxyacetyl)piperidin-4-yl]-4-pyrimidin-4-yl-1H-pyrazole', 'n-(2-hydroxyacetyl)-5-(4-piperidyl)-4-(4-pyrimidinyl)-3-(4-chlorophenyl)pyrazole', 'Piperidine, 4-(5-(4-chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl)-1-(hydroxyacetyl)-', '1-(4-(3-(4-Chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-5-yl)-1-piperidinyl)-2-hydroxyethanone', '1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-hydroxyethan-1-one', '1-(4-(5-(4-Chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl)-1-piperidinyl)-2-hydroxyethanone', '1-(4-(5-(4-Chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl)piperidin-1-yl)-2-hydroxyethan-1-one', '1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethanone', 'Ethanone, 1-(4-(5-(4-chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl)-1-piperidinyl)-2-hydroxy-', 'SD 06;SD06', '3hl7', 'UNII-C57VF8YO91', 'SCHEMBL4891685', 'SCHEMBL21067779', 'DTXSID60432080', 'HMS3244I19', 'HMS3244I20', 'HMS3244J19', 'BCP21625', 'EX-A2504', 'BDBM50315123', 's6502', 'SD-06?', 'AKOS030526762', 'CS-0446', 'DB07943', 'NCGC00345832-01', 'NCGC00345832-02', 'AC-35456', 'AS-16233', 'HY-11087', 'NS00070344', 'D94922', 'J-503197', 'Q27097176', '1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-hydroxyethanone', '1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone', 'I47', 'SD-06', 'SD 0006', '271576-80-8']	397.130553	2.07065	both	mcebio	pluskal_mce_1D2_I22_id
HLXRWTJXGMHOFN-XJSNKYLASA-N	HLXRWTJXGMHOFN	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C(=O)C[C@@H]2C	Verbenalin	['Verbenalin', 'Cornin', '548-37-8', 'Verbenaloside', 'Cornin (glycoside)', 'CHEBI:9954', '71B68181Z6', 'cornin iridoid', 'Verbenalol, beta-D-glucopyranoside', 'Glucopyranoside, verbenalol, beta-D-', 'NSC 118055', 'NSC118055', 'NSC-118055', 'UNII-71B68181Z6', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-7-METHYL-5-OXO-, METHYL ESTER, (1S,4AS,7S,7AR)-', 'Cyclopenta[c]pyran-4-carboxylic acid, 1-(.beta.-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S,4aS,7S,7aR)-', 'VERBENALIN [MI]', 'MLS002473076', 'SCHEMBL306538', 'Cornin, >=98% (HPLC)', 'CHEMBL1080178', 'DTXSID50970143', 'HLXRWTJXGMHOFN-XJSNKYLASA-N', 'HMS2198M18', 'HY-N2014', 'MFCD00017414', 's9301', 'AKOS015920253', 'CCG-268497', 'LMPR0102070016', 'AC-34497', 'Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-, methyl ester, (1S-(1-alpha,4a-alpha,7-alapha,7a-alpha))-', 'Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-', 'methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate', 'SMR001397179', 'CS-0018334', 'C09802', 'Q-100935', 'Q18559312', 'Verbenalin, European Pharmacopoeia (EP) Reference Standard', 'Methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate', 'Verbenalol glucoside', 'Verbenalol b-D-glucopyranoside', 'Methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate', 'Verbenalin', 'Verbenalin', '548-37-8']	388.136947	-1.942599999999998	both	mcebio	pluskal_mce_1D2_I22_id
QIHLUZAFSSMXHQ-UHFFFAOYSA-N	QIHLUZAFSSMXHQ	CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1	CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1	Budipine	['Budipine', '57982-78-2', '1-tert-Butyl-4,4-diphenylpiperidine', '1-(tert-Butyl)-4,4-diphenylpiperidine', 'Budipine [INN]', '1-tert-Butyl-4,4-diphenyl-piperidine', 'Budipin', 'Piperidine, 1-(1,1-dimethylethyl)-4,4-diphenyl-', 'CHEMBL334491', 'L9026OPI2Z', 'Budipine (INN)', 'Budipin [German]', 'Budipina', 'Budipinum', 'Budipinum [INN-Latin]', 'Budipina [INN-Spanish]', 'EINECS 261-062-4', 'BRN 5959608', 'UNII-L9026OPI2Z', '1-(1,1-Dimethylethyl)-4,4-diphenylpiperidine', 'BUDIPINE [MI]', 'BUDIPINE [MART.]', 'BUDIPINE [WHO-DD]', 'SCHEMBL120041', 'DTXSID20206709', 'CHEBI:135228', 'BDBM50062600', 'MFCD00866585', 'PDSP1_001614', 'PDSP2_001598', '1-(t-Butyl)-4,4-diphenylpiperidine', 'AKOS015949499', 'CS-W001601', 'DB13502', 'DS-7489', 'HY-W001601', 'AM807874', 'FT-0684957', 'NS00014323', 'D07306', 'Q28128', '1-(1,1-Dimethylethyl)-4,4-diphenyl-piperidine', 'A849226', 'J-505146', 'Budipine', 'Budipine', '57982-78-2']	293.21435	4.757580000000004	positive	mcebio	pluskal_mce_1D2_I22_id
NWBJYWHLCVSVIJ-UHFFFAOYSA-N	NWBJYWHLCVSVIJ	c1ccc(CNc2c3[nH]cnc3ncn2)cc1	c1ccc(CNc2c3[nH]cnc3ncn2)cc1	6-Benzylaminopurine	['6-Benzylaminopurine', '1214-39-7', 'Benzyladenine', 'N6-Benzyladenine', '6-Benzyladenine', 'N-Benzyladenine', 'N-Benzyl-9H-purin-6-amine', '6-(Benzylamino)purine', 'Benzylaminopurine', 'Cytokinin B', 'Adenine, N-benzyl-', 'N-benzyl-7H-purin-6-amine', '6-BAP', 'N(6)-Benzylaminopurine', 'Benzyl(purin-6-yl)amine', '1H-PURIN-6-AMINE, N-(PHENYLMETHYL)-', '6-(N-Benzylamino)purine', 'Aminopurine, 6-benzyl', 'BA (Growth stimulant)', 'BAP (growth stimulant)', 'N(sup 6)-Benzyladenine', '6-Benzyl adenine', 'N-6-Benzyladenine', 'Verdan senescence inhibitor', 'N-(Phenylmethyl)-1H-purin-6-amine', 'N(sup 6)-(Benzylamino)purine', 'N(6)-(benzylamino)purine', 'N-Benzyl-adenine', '6-(Benzylamino)-9H-purine', 'SD 4901', 'SQ 4609', 'Adenine, N6-benzyl-', '6-[(phenylmethyl)amino]-9H-purine', 'MFCD00005572', 'KXG6A989PS', 'N-benzyl-1H-purin-6-amine', 'MLS000532693', 'CHEMBL228862', 'DTXSID7032630', 'CHEBI:29022', 'NSC-40818', '9H-Purin-6-amine, N-(phenylmethyl)-', 'SMR000140130', 'CAS-1214-39-7', 'Pro-Shear', '6-BA', 'Caswell No. 081EE', 'Adenine, N(sup 6)-benzyl-', 'CCRIS 4351', 'benzylpurin-6-ylamine', '6-(n-benzyl)aminopurine', 'ABG 3034', 'EINECS 214-927-5', 'NSC 40818', 'UNII-KXG6A989PS', 'benzyl-(7h-purin-6-yl)-amine', 'HSDB 7667', 'Benzyl Aminopurine', 'BAP (cytokinin)', 'Prestwick_414', 'n(6)-benzyladenine', 'n6-benzylaminopurine', 'CYTOPURINE', 'benzylaminopurine, 6-', 'N-Benzyladenine, 8CI', 'N(Sup6)-Benzyladenine', 'BA (growth stimulator)', 'Opera_ID_868', 'Prestwick0_000189', 'Prestwick1_000189', 'Prestwick2_000189', 'Prestwick3_000189', 'BENZYLADENINE [MI]', 'N(Sup 6)-benzyl-Adenine', 'BENZYLADENINE, 6-', 'CBKinase1_000521', 'CBKinase1_012921', 'Cambridge id 5131951', 'TimTec1_001722', 'BENZYLADENINE [HSDB]', 'BENZYLADENINE [INCI]', 'Oprea1_747691', 'Oprea1_785203', 'Oprea1_830563', 'SCHEMBL35562', 'BSPBio_000117', 'CBDivE_001815', 'MLS001074298', 'SPBio_002038', '6-Benzylaminopurine, 99.0%', 'BAP 99', 'BPBio1_000129', 'DTXCID5012630', 'NWBJYWHLCVSVIJ-UHFFFAOYSA-', '6-Benzylaminopurine 100 microg/mL in Acetonitrile/Acetone', 'HMS1538O06', 'HMS1568F19', 'HMS1667I06', 'HMS2095F19', 'HMS2234B24', 'HMS3374C09', 'HMS3712F19', '6-benzyladenine 6-benzylaminopurine', 'HY-B0941', 'NSC40818', 'STR06184', 'N-(phenylmethyl)-7H-purin-6-amine', 'Tox21_301307', 'AC7620', 'BDBM50205363', 'CCG-55533', 'GEO-00296', 'MFCD00051031', 'N-(Phenylmethyl)-9H-Purin-6-amine', 's4511', 'STK858495', 'AKOS002304241', 'AKOS005257767', '7H-purin-6-amine, N-(phenylmethyl)-', 'AC-5488', 'AM84356', 'CCG-220189', 'KS-5285', 'PS-3425', '6-Benzylaminopurine, analytical standard', 'N-benzyl-9H-purin-6-amine, AldrichCPR', 'NCGC00016571-01', 'NCGC00016571-02', 'NCGC00016571-03', 'NCGC00016571-04', 'NCGC00016571-05', 'NCGC00255357-01', 'SY014632', '6-Benzylaminopurine, >=99.0% (HPLC)', 'B1088', 'NS00005241', 'BA; N6-Benzyladenine; N6-Benzyladenine; BA', 'EN300-40176', '6-Benzylaminopurine, plant cell culture tested', 'B-1000', 'Q419946', 'SR-01000644553', '6-Benzylaminopurine, Vetec(TM) reagent grade, 98%', 'SR-01000644553-1', 'SR-01000644553-2', 'BA ;  N6-Benzyladenine ;  N6-Benzyladenine ;  BA', 'BRD-K62929068-001-05-8', 'BRD-K62929068-001-15-7', 'Z57245233', '6-Benzylaminopurine, ReagentPlus(R), >=99.0% (HPLC)', 'F0578-0089', 'for plant cell culture, inverted exclamation markY99.0%', '2B76FFBD-3C3A-4349-9047-E5B8945B54A7', '((2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyltriphosph', 'InChI=1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)', '6-benzylamino purine', 'N6-benzyl-9H-purin-6-amine', '6-Benzylaminopurine; Benzyl Kinetin', 'FT-0620956', 'A13053', 'Benzyladenine; 6-BAP; N6-Benzyladenine', '6-Benzylaminopurine', '6-Benzylaminopurine', '1214-39-7']	225.101445	1.10126	both	mcebio	pluskal_mce_1D2_I22_id
SSNKNUIFMZUJTL-UHFFFAOYSA-N	SSNKNUIFMZUJTL	CCN(CC)c1cc2c(cc1)C1(c3c(cc(N(CC)CC)cc3)O2)c2ccccc2C(=O)N1c1ccccc1B(O)O	CCN(CC)c1cc2c(cc1)C1(c3c(cc(N(CC)CC)cc3)O2)c2ccccc2C(=O)N1c1ccccc1B(O)O	ATP-Red 1	"['ATP-Red 1', '1847485-97-5', ""[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]phenyl]boronic acid"", ""(2-(3',6'-Bis(diethylamino)-3-oxospiro[isoindoline-1,9'-xanthen]-2-yl)phenyl)boronic acid"", 'HY-U00451', 'AKOS040744030', 'MS-30192', 'PD099537', 'CS-0035407', 'G16229', 'J3.546.515D', ""3,6-Bis(diethylamino)-2'-[2-(dihydroxyboryl)phenyl]spiro[9H-xanthene-9,1'-isoindoline]-3'-one"", 'ATP-Red 1', 'ATP-Red 1', '1847485-97-5']"	561.279887	2.831310000000002	positive	mcebio	pluskal_mce_1D2_I22_id
HTOYBIILVCHURC-UHFFFAOYSA-N	HTOYBIILVCHURC	CCOC(=O)NCCCC(=O)NCCc1ccccc1	CCOC(=O)NCCCC(=O)NCCc1ccccc1	santacruzamate A	['santacruzamate A', '1477949-42-0', 'CAY10683', 'Santacruzamate A (CAY10683)', 'CAY10683 (SantacruzaMate A)', 'Ethyl (4-oxo-4-(phenethylamino)butyl)carbamate', 'ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate', 'CHEMBL3086767', 'Carbamic acid, N-[4-oxo-4-[(2-phenylethyl)amino]butyl]-, ethyl ester', 'CAY10683(Santacruzamate A)', 'GTPL7916', 'SCHEMBL15549811', 'CAY10683(Santacruzamate A)?', 'EX-A910', 'CHEBI:188612', 'DTXSID701046074', 'HMS3653L15', 'HMS3743I13', 'BCP11377', 'CJC94942', 'HY-N0931', 'BDBM50494415', 'CAY 10683', 'MFCD28348356', 'N-[4-oxo-4-[(2-Phenylethyl)amino]butyl]-carbamic acid ethyl ester', 'NSC781092', 's7595', 'AKOS026750400', 'CCG-267230', 'CS-4971', 'NSC-781092', 'NCGC00386359-03', 'AC-35256', 'AS-49855', 'ethyl 4-oxo-4-(phenethylamino)butylcarbamate', 'NS00018315', 'SW219695-1', 'N11423', 'A884396', 'J-690192', 'ethyl N-{3-[(2-phenylethyl)carbamoyl]propyl}carbamate', 'Q27088688', '6-(2,3-Dichlorophenyl)-N4-methyl-2,4-pyrimidinediamine', 'Z1497321682', 'CAY-10683', 'FT-0700211', 'A14236', 'santacruzamate A', 'Santacruzamate A', '1477949-42-0']	278.163043	1.81689	both	mcebio	pluskal_mce_1D2_I22_id
USNCWPSRPOWEBG-SSEXGKCCSA-N	USNCWPSRPOWEBG	CCCCCCCCCCCCCCCC(=O)NCCCCC(N)C(=O)NCCCNCCCCNCCCN	CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN	AMXT-1501	['AMXT-1501', 'C3ZUM5A33F', 'CHEMBL474635', 'SCHEMBL10033832', 'MQT 1501', 'NSC746711', 'NSC-746711', 'HY-124617', 'CS-0087137', '(R)-N-(5-Amino-6-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-6-oxohexyl)palmitamide', 'Hexadecanamide, N-[(5R)-5-amino-6-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]amino]-6-oxohexyl]-', 'N-[(5R)-5-Amino-6-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]amino]-6-oxohexyl]hexadecanamide', 'AMXT-1501 tetrahydrochloride', 'HY-124617A', 'MS-31210', 'CS-0090217', 'AMXT-1501', 'AMXT-1501 tetrahydrochloride', None]	568.540375	4.896000000000005	both	mcebio	pluskal_mce_1D2_I22_id
BBGHHIUQOKQCBW-LDZWZCGGSA-N	BBGHHIUQOKQCBW	CC(N)C(=O)NC1(C(=O)O)CC(Sc2ncn[nH]2)C2C(C(=O)O)C21	C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21	1311385-35-9	['1311385-35-9', 'LY-2979165', 'HY-13239', '739DM5514X', 'Bicyclo(3.1.0)hexane-2,6-dicarboxylic acid, 2-(((2S)-2-amino-1-oxopropyl)amino)-4-(1H-1,2,4-triazol-5-ylthio)-, (1R,2S,4R,5R,6R)-', 'UNII-739DM5514X', 'LY2979165', 'Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-[[(2S)-2-amino-1-oxopropyl]amino]-4-(1H-1,2,4-triazol-5-ylthio)-, (1R,2S,4R,5R,6R)-', '(1R,2S,4R,5R,6R)-2-[[(2S)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid', 'SCHEMBL1985392', 'CHEMBL4303379', 'DTXSID301102799', '(1R,2S,4R,5R,6R)-4-((1H-1,2,4-Triazol-5-yl)thio)-2-((S)-2-aminopropanamido)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid', '(1R,2S,4R,5R,6R)-4-((4H-1,2,4-Triazol-3-yl)thio)-2-((S)-2-aminopropanamido)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid', '1311385-32-6', 'mGlu2 agonist', '(1R,2S,4R,5R,6R)-2-[[(2S)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;azane;hydrate', 'CS-0457', 'DTXSID00735345', 'EX-A2093', 'AKOS037748829', 'AKOS040741988', 'AC-35929', 'AS-56455', '1311385-35-9', 'LY2979165', '1311385-32-6']	355.09504	-1.2053099999999988	both	mcebio	pluskal_mce_1D2_I22_id
FUGQNAUKABUDQI-UHFFFAOYSA-N	FUGQNAUKABUDQI	CC(C)c1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1	CC(C)c1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1	MI-3	['MI-3', '1271738-59-0', 'MI-3 (Menin-MLL Inhibitor)', '4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-propan-2-ylthieno[2,3-d]pyrimidine', '4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-isopropylthieno[2,3-d]pyrimidine', '4-(4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl)-6-propan-2-ylthieno[2,3-d]pyrimidine', 'GTPL8103', 'CHEMBL3696180', 'SCHEMBL12789955', 'FUGQNAUKABUDQI-UHFFFAOYSA-N', 'BDBM152232', 'HMS3741A19', 'BCP11052', 'EX-A2098', 's7619', 'AKOS030526376', 'CCG-268360', 'CS-0772', 'SB19342', 'NCGC00386410-02', 'AC-35932', 'HY-15223', 'MS-26086', 'F84835', 'US8993552, 67', 'Q27086097', '1-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)-4-[6-(propan-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine', '1-(5,5-DIMETHYL-4H-1,3-THIAZOL-2-YL)-4-{6-ISOPROPYLTHIENO[2,3-D]PYRIMIDIN-4-YL}PIPERAZINE', 'MI3', 'A14218', 'Menin-MLL inhibitor 3', 'MI-3', 'MI-3', '1271738-59-0']	375.155138	2.954360000000001	positive	mcebio	pluskal_mce_1D2_I22_id
XNUNVQKARNSSEO-UHFFFAOYSA-N	XNUNVQKARNSSEO	CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1	CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1	1373268-67-7	['1373268-67-7', 'USL-311', 'USL311', '2-Pyridinecarboxamide, 6-[hexahydro-4-[1-(1-methylethyl)-4-piperidinyl]-1h-1,4-diazepin-1-yl]-n-4-pyridinyl-', '2BTG5MX2Q2', '6-(4-(1-isopropylpiperidin-4-yl)-1,4-diazepan-1-yl)-N-(pyridin-4-yl)picolinamide', '6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide', '2-Pyridinecarboxamide, 6-(hexahydro-4-(1-(1-methylethyl)-4-piperidinyl)-1H-1,4-diazepin-1-yl)-N-4-pyridinyl-', 'UNII-2BTG5MX2Q2', 'Usl 311', 'CHEMBL4297449', 'SCHEMBL15347153', 'USL 311 [WHO-DD]', 'BCP33234', 'EX-A5298', 'YEC26867', 'USL-311; USL 311', 'AKOS037648701', 'DB15265', '6-{4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl}-N-(pyridin-4-yl)pyridine-2-carboxamide', 'AC-36731', 'BS-15271', 'HY-114244', 'CS-0080568', 'D80829', 'EN300-22831076', '1373268-67-7', 'USL311', '1373268-67-7']	422.27941	2.29787	positive	mcebio	pluskal_mce_1D2_I22_id
HPTJABJPZMULFH-UHFFFAOYSA-N	HPTJABJPZMULFH	O=C(O)CCCCCCCCCCCNC(=O)NC1CCCCC1	O=C(O)CCCCCCCCCCCNC(=O)NC1CCCCC1	CUDA	['CUDA', '479413-68-8', '12-(cyclohexylcarbamoylamino)dodecanoic acid', '12-[(CYCLOHEXYLCARBAMOYL)AMINO]DODECANOIC ACID', '12-(3-Cyclohexylureido)dodecanoic acid', '12-[[(cyclohexylamino)carbonyl]amino]-dodecanoic acid', 'SCHEMBL1066578', 'CHEMBL3661356', 'DTXSID60629291', 'CHEBI:181802', 'BDBM129262', 'HMS3650M07', 'AKOS040732882', 'MS-25204', 'HY-121538', 'CS-0082718', 'NS00096501', 'F77722', 'SR-01000946808', 'US8815951, 425', 'SR-01000946808-1', '12- [[(cyclohexylamino)carbonyl]amino]- dodecanoic acid', 'CUDA', 'CUDA', '479413-68-8']	340.272593	4.603900000000004	both	mcebio	pluskal_mce_1D2_I23_id
RGHNJXZEOKUKBD-SQOUGZDYSA-N	RGHNJXZEOKUKBD	O=C(O)C(O)C(O)C(O)C(O)CO	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	gluconic acid	['gluconic acid', 'D-gluconic acid', '526-95-4', 'dextronic acid', 'maltonic acid', 'Glycogenic acid', '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid', 'Glosanto', 'Pentahydroxycaproic acid', 'gluconate', 'Gluconic acid, D-', 'D-Gluco-hexonic acid', 'Glyconic acid', 'Gluconic acid (VAN)', '133-42-6', 'HSDB 487', 'D-Gluconsaeure', 'D-Glukonsaeure', 'BRN 1726055', 'EINECS 208-401-4', 'UNII-R4R8J0Q44B', 'NSC 77381', 'R4R8J0Q44B', 'DTXSID8027169', 'CHEBI:33198', '2,3,4,5,6-Pentahydroxyhexanoic acid', 'GLUCONAL GA-50', 'Hexonic acid', 'DTXCID307169', 'INS NO.574', 'DTXSID8042000', 'INS-574', 'EC 208-401-4', '4-03-00-01255 (Beilstein Handbook Reference)', 'Dextronate', 'Glycogenate', 'Glyconate', 'Maltonate', 'NSC-77381', '157663-13-3', 'E-574', '124423-64-9', 'GCO', 'GLUCONIC ACID (MART.)', 'GLUCONIC ACID [MART.]', 'AMMONIUM GLUCONATE', '2,3,4,5,6-pentahydroxyhexanoate', '19222-41-4', 'NSC77381', 'sodium-gluconate', 'ketogluconic acid', 'D-?Gluconic acid', 'Pentahydroxycaproate', 'SCHEMBL971', 'bmse000084', 'GLUCONIC ACID [MI]', 'Pesticide Code: 000104', 'GLUCONIC ACID [HSDB]', 'GLUCONIC ACID [INCI]', 'GLUCONIC ACID [VANDF]', 'CHEMBL464345', 'D-Gluconic acid 50% in water', 'GLUCONIC ACID [WHO-DD]', 'CHEBI:24266', 'RGHNJXZEOKUKBD-SQOUGZDYSA-N', 'DTXCID201012074', 'D-Gluconic Acid (50% in Water)', 'GluconicAcid(containsGluconolactone)', 'HY-Y0569', '2,3,4,5,6-pentahydroxy-hexanoate', 'Tox21_202745', 'MFCD00004240', 's3595', '2,3,4,5,6-Pentahydroxycaproic acid', 'AKOS015895892', 'DB13180', '2,3,4,5,6-pentahydroxy-hexanoic acid', 'Gluconic Acid (contains Gluconolactone)', 'NCGC00260293-01', 'CAS-526-95-4', 'E574', 'CS-0015343', 'G0036', 'NS00008847', '2,3,4,5,6-Pentahydroxycaproic acid solution', 'C00257', 'D70789', 'EN300-7392806', 'Q407569', 'W-109086', '6E52B5FC-5676-4139-977A-4D643EDDB159', 'D-Gluconic acid - 45-50% in water', 'WURCS=2.0/1,1,0/[A2122h]/1/', '299-28-5', 'Gluconate (Calcium)', 'CALCIUM GLUCONATE', 'Calcium D-gluconate', 'Calglucon', 'D-Gluconic acid, calcium salt (2:1)', 'Gluconate Calcium', 'Calcarea gluconica', 'Calcium di-gluconate', 'Calcium gluconate anhydrous', 'Gluconic Acid Calcium Salt', 'Calcium gluconate, anhydrous', 'Glucobiogen', 'Calciofon', 'SQE6VB453K', 'INS NO.578', 'Ebucin', 'Gluconate de calcium', 'INS-578', 'Almora', 'NSC-744619', '152772-65-1', 'calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate', 'Calcicol', 'Calcipur', 'Calglucol', 'Dragocal', 'Kalpren', 'Novocal', 'E-578', 'calcium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate', 'Calcium hexagluconate', '2,3,4,5,6-Pentahydroxycaproic Acid hemicalcium salt', 'Gluconato di calcio', 'Calcium D-gluconate (1:2)', 'Gluconate de calcium [French]', 'Gluconato di calcio [Italian]', 'CCRIS 1336', 'HSDB 994', 'Calcium Gluconate [USAN:JAN]', 'EINECS 206-075-8', 'UNII-SQE6VB453K', 'Gluconic acid, calcium salt', 'Calcii gluconas', 'Gluconic acid, calcium salt (2:1), D-', 'Gluconic acid, calcium salt, D-', 'MFCD00064209', 'Calcium D-gluconate;Gluconic acid hemicalcium salt', 'Calcium gluconate hydrate', 'calcium bis(D-gluconate)', 'Calcium gluconate (USP)', 'L-Gluconic acid calcium salt', 'SCHEMBL24132', 'Gluconic acid hemicalcium salt', 'CALCIUM GLUCONATE [MI]', 'CHEBI:3309', 'CALCIUM GLUCONATE [FCC]', 'Boron Gluconate Blend 5% 40M', 'CALCIUM GLUCONATE [HSDB]', 'CALCIUM GLUCONATE [INCI]', 'CHEMBL2106119', 'DTXSID2029618', 'CALCIUM GLUCONATE [VANDF]', 'CALCIUM GLUCONATE [WHO-DD]', 'CALCIUM GLUCONATE [WHO-IP]', 'AKOS015895893', 'CALCII GLUCONAS [WHO-IP LATIN]', 'CALCIUM GLUCONATE [ORANGE BOOK]', 'DB11126', 'NSC 744619', 'CALCIUM GLUCONATE [USP IMPURITY]', 'CALCIUM GLUCONATE [USP MONOGRAPH]', 'AS-80559', 'CALCIUM GLUCONATE ANHYDROUS [USP-RS]', 'G0037', 'C08133', 'D00935', 'F85235', 'A876351', 'Q413739', 'CALCIUM GLUCONATE, ANHYDROUS [EP MONOGRAPH]', 'W-202243', 'Z2768168188', 'calcium bis[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate]', 'Calcium D-gluconate; Gluconic acid hemicalcium salt', 'gluconic acid', 'Gluconate (Calcium)', '299-28-5']	196.058303	-3.4931000000000005	negative	mcebio	pluskal_mce_1D2_I23_id
ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	ZAIPMKNFIOOWCQ	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	cephalexin	['cephalexin', 'Cefalexin', '15686-71-2', 'Cephacillin', 'Keflex', 'Ceporexin', 'Cepexin', 'Cephalexine', 'Cephalexinum', 'Ceporexine', 'Celexin', 'Cepastar', 'Ceporex', 'Keflet', 'Sinthecillin', 'Alcephin', 'Alsporin', 'Carnosporin', 'Cefablan', 'Cefaleksin', 'Cefalexina', 'Cefalexine', 'Cefalexinum', 'Cefaloto', 'Cephanasten', 'Durantel', 'Mamalexin', 'Uphalexin', 'Cefadin', 'Ceforal', 'Felexin', 'Pyassan', 'Tepaxin', 'Cefadina', 'Cefaseptin', 'Cephaxin', 'Cophalexin', 'Erocetin', 'Factagard', 'Inphalex', 'Kefalospes', 'Kekrinal', 'Lafarine', 'Lexibiotico', 'Lopilexin', 'Madlexin', 'Mamlexin', 'Medoxine', 'Neolexina', 'Ortisporina', 'Sartosona', 'Sencephalin', 'Servispor', 'Sialexin', 'Sporicef', 'Sporidex', 'Tokiolexin', 'Zozarine', 'Alexin', 'Cefadal', 'Cefalin', 'Cefovit', 'Cephin', 'Ibilex', 'Ibrexin', 'Kefolan', 'Kidolex', 'Larixin', 'Lenocef', 'Lonflex', 'Neokef', 'Oracef', 'Oriphex', 'Oroxin', 'Ospexin', 'Pectril', 'Roceph', 'Sanaxin', 'Sepexin', 'Syncle', 'Synecl', 'Voxxim', 'Winlex', 'Cefax', 'Cepol', 'Check', 'Fexin', 'Nufex', 'Syncl', 'Ceporex Forte', 'Cefa-iskia', 'Ceporexin-E', 'Durantel DS', 'L-Keflex', 'Cefalessina', 'Cephalexin anhydrous', 'Ed A-Ceph', 'Novolexin', 'Palitrex', 'Biocef', 'Keforal', 'Roceph Distab', 'Cefalessina [DCIT]', 'Panixine Disperdose', 'Ceflax', 'Cefalexine [INN-French]', 'Cefalexinum [INN-Latin]', 'Lilly 66873', 'Cefalexina [INN-Spanish]', 'Cerexin', 'Optocef', 'Cefalexin anhydrous', '7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid', 'Anhydrous cephalexin', 'Taicelexin', 'Cerexins', 'CHEBI:3534', 'HSDB 3022', '7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid', 'Anhydrous cefalexin', 'EINECS 239-773-6', 'Cefalexin [INN]', 'Ceffanex', 'UNII-5SFF1W6677', 'BRN 0965503', 'CEFADROS', 'CEPHAMASTEN', 'EFALEXIN', 'GARASIN', 'IWALEXIN', 'KEFLORIDINA', 'ORACOCIN', 'CEX', 'DTXSID9022780', '5SFF1W6677', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta3-cephem-4-carboxylic acid', 'SQ 20248', 'CHEMBL1727', 'DTXCID002780', 'LILLY-66873', 'NSC 758162', '(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00159522-02', 'NSC-758162', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-methyl-8-oxo-, (6R,7R)-', 'L-Cephalexin', 'Cephalexin 1-hydrate', 'CEPHALEXIN (USP-RS)', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))-', 'Cephalexin [USAN:BAN]', '(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR000338536', 'CEPHALEXIN (USP MONOGRAPH)', 'S 6437', 'CAS-15686-71-2', 'Keflex (TN)', 'CEFALEXIN MONOHYDRATE (EP IMPURITY)', 'CEFALEXIN MONOHYDRATE (EP MONOGRAPH)', 'Amplex', '7beta-((2R)-2-amino-2-phenylacetamido)-3-methyl-3,4-didehydrocepham-4-carboxylic acid', '7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid', 'Cefalexin,(S)', '(6R,7R)-7-(((2R)-2-amino-2-phenylacetyl)amino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-AMINO-2-PHENYLACETAMIDO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '34632-04-7', 'Cefalexin (JP17)', 'Cephalexin (Cefalexin)', 'CEFALEXIN [JAN]', 'CEPHALEXIN [MI]', 'Prestwick0_000358', 'Prestwick1_000358', 'Prestwick2_000358', 'Prestwick3_000358', 'CEPHALEXIN [HSDB]', 'Epitope ID:117132', 'CEFALEXIN [WHO-DD]', 'SCHEMBL2961', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta (sup 3)-cephem-4- carboxylic acid', 'BSPBio_000455', '(6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'MLS000759527', 'MLS001424036', 'SPBio_002376', 'BPBio1_000501', 'GTPL4832', 'ZAIPMKNFIOOWCQ-UEKVPHQBSA-N', 'BCPP000289', 'HMS2051A04', 'HY-B0200', 'Tox21_111740', 'BDBM50139896', 'MFCD00056877', 'AKOS004119846', 'Tox21_111740_1', 'BCP9000509', 'CCG-100831', 'CS-2137', 'DB00567', 'NC00081', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta (sup 3)-cephem-4-carboxylic acid', 'NCGC00159522-03', 'NCGC00159522-05', '(6R,7R)-7-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-amino-2-phenylacetamido)-3-methyl-8-oxo-, D-', 'DS-11971', 'NS00098606', 'Cefalexin, VETRANAL(TM), analytical standard', 'C-2660', 'C06895', 'D00263', 'H10995', 'S-6437', 'Cefalexin 1000 microg/mL in Acetonitrile:Water', 'Cephalexin, Antibiotic for Culture Media Use Only', 'Q411417', 'Q-200819', 'BRD-K90733503-002-03-6', 'Cefalexin, British Pharmacopoeia (BP) Reference Standard', 'Z1880962282', 'Cephalexin monohydrate, Antibiotic for Culture Media Use Only', '7-(D-alpha-amino-phenylacetamido)-3-methyl-3-cepheme-4-carboxylic acid', 'Cephalexin, Pharmaceutical Secondary Standard; Certified Reference Material', '7-(D-.ALPHA.-AMINO-.ALPHA.-PHENYLACETAMIDO)-3-METHYL-3-CEPHEM-4-CARBOXYLIC ACID', '7-(D-alpha-AMINO-alpha-PHENYLACETAMIDO)-3-METHYL-3-CEPHEM-4-CARBOXYLIC ACID', '(6R,7R)-7-((2R)-2-Amino-2-phenylacetylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-Amino-2-phenyl-acetylamino)-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINOPHENYLACETYL)AMINO)-3-METHYL-8-OXO-,(6R-(6.ALPHA.,7.BETA.(R*)))-', 'Keftab', '23325-78-2', 'Cephalexin (monohydrate)', 'Cephalexin monohydrate', 'Cephalexin hydrate', 'cefalexin monohydrate', 'cefalexin hydrate', 'Cefanex', 'cephalexin.H2O', 'cefalexin.H2O', 'Cefalival', 'Cefibacter', 'Cephalexin monhydrochloride', 'OBN7UDS42Y', '7-(D-alpha-Amino-alpha-phenylacetamido)-3-methyl-3-cephem-4-carboxylic acid monohydrate', 'CHEBI:3535', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate', '(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate', 'Aristosporin', 'Cefalexgobens', 'Cephalobene', 'Adcadina', 'Azabort', 'Bactopenor', 'Cefacet', 'Cefalekey', 'Domucef', 'Doriman', 'Efemida', 'Karilexina', 'Loisine', 'Losporal', 'LY-66873', 'Maksipor', 'Medolexin', 'Prindex', 'Rilexine', 'Rogevil', 'Servicef', 'Sintolexyn', 'Theratrex', 'Viosporine', 'Zabytrex', 'Beliam', 'Noveol', 'Ambal', 'Cephalex von ct', 'Henina Oral', 'Keftab (TN)', 'Cefalexina Richet', 'Cefalexin generics', 'Cefalexina Northia', 'Cusisporina-Cefalox', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-, hydrate (1:1), (6R,7R)-', 'Cephalexin 1-wasser', 'Cefalexin Scand Pharm', 'Panixine', 'Cefalexin;Cephacillin', '(6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid monohydrate', '(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)', '7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid--water (1/1)', 'UNII-OBN7UDS42Y', 'Cefalexin hydrate;Cephacillin hydrate', '(6R,7R)-7-[(R)-2-Amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid monohydrate', 'Cephalexin (USP)', 'Prestwick_750', 'CEFALEXINSODIUM', 'Cefalexin monohydrate 100 microg/mL in Acetonitrile', 'Cephalexin [USAN:USP]', 'CEPHALEXIN [USAN]', 'Panixine disperdose (TN)', 'CEPHALEXIN [VANDF]', 'CEPHALEXIN [USP-RS]', 'SCHEMBL41911', 'CEPHALEXIN [ORANGE BOOK]', 'CHEMBL1200544', 'HY-B0200B', 'DTXSID30945995', 'CEPHALEXIN [USP MONOGRAPH]', 'HMS1569G17', 'HMS2096G17', 'CEPHALEXIN MONOHYDRATE [MI]', 'MFCD00167148', 's5207', 'CEPHALEXIN MONOHYDRATE [VANDF]', 'AKOS016340340', 'CEFALEXIN MONOHYDRATE [WHO-DD]', 'KS-1134', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-methyl-8-oxo-, monohydrate (6R-(6alpha,7beta(R*)))-', 'CEFALEXIN MONOHYDRATE [EP IMPURITY]', '7-(D-.alpha.-Amino-.alpha.-phenylacetamido)-3-methyl-3-cephem-4-carboxylic acid monohydrate', 'CEFALEXIN MONOHYDRATE [EP MONOGRAPH]', 'C08099', 'D00906', 'D94616', 'A851265', 'SR-01000759406', 'SR-01000759406-3', 'Q27106123', 'Cefalexin hydrate; Cephacillin hydrate', 'cephalexin', 'Cephalexin (monohydrate)', '23325-78-2']	347.093977	0.3901900000000013	missing	mcebio	pluskal_mce_1D2_I23_id
ALZAZMCIBRHMFF-UHFFFAOYSA-N	ALZAZMCIBRHMFF	COc1c(OC)c2c(cc1)-c1c(c3cc4c(cc3cc1)OCO4)N(C)C2	COc1c(OC)c2c(cc1)-c1c(c3cc4c(cc3cc1)OCO4)N(C)C2	Dihydrochelerythrine	"['Dihydrochelerythrine', '6880-91-7', '12,13-Dihydrochelerythrine', '1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine', ""1,2-Dimethoxy-12-methyl-12,13-dihydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine"", '(1,3)Benzodioxolo(5,6-c)phenanthridine, 12,13-dihydro-1,2-dimethoxy-12-methyl-', '3arw', '3as1', 'CHEMBL400359', 'SCHEMBL3864468', 'DTXSID70218913', 'CHEBI:140672', 'BCP33364', 'HY-N0903', 'MFCD02183360', 'AKOS032948894', 'CS-3820', '1ST40186', 'AC-34694', 'AS-77280', '17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene', 'FT-0775799', 'Dihydrochelerythrine', 'Dihydrochelerythrine', '6880-91-7']"	349.131408	1.1091	missing	mcebio	pluskal_mce_1D2_I23_id
JFACETXYABVHFD-WXPPGMDDSA-N	JFACETXYABVHFD	COC(=O)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3(C)C2C1	COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	Pristimerin	['Pristimerin', '1258-84-0', 'Celastrol methyl ester', 'Celastrol-methylether', 'Pristimerine', 'GNF-PF-476', 'CHEBI:8416', 'methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate', '28ZK7PR57S', 'MFCD01711331', 'methyl 10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate', 'methyl (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate', 'UNII-28ZK7PR57S', 'NSC-99281', '(9b,13a,14b,20a)-3-Hydroxy-9,13-dimethyl-2-oxo-24,25,26 -trinoroleana-1(10),3,5,7-tertraen-29-oic acid methyl ester', 'Spectrum_001558', 'SpecPlus_000649', 'Spectrum2_000546', 'Spectrum3_001651', 'Spectrum4_001681', 'Spectrum5_000322', '24-Nor-D:A-friedooleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester', 'SCHEMBL15020', 'BSPBio_003401', 'KBioGR_001942', 'KBioSS_002038', 'CHEMBL54804', 'DivK1c_006745', 'SPECTRUM1504181', 'SPBio_000591', 'MEGxp0_000269', 'DTXSID5044027', 'ACon0_000836', 'KBio1_001689', 'KBio2_002038', 'KBio2_004606', 'KBio2_007174', 'KBio3_002621', 'CELASTROL METHYL ESTER [MI]', 'HY-N1937', 'BDBM50481947', 'CCG-38723', 'NSC 99281', 's9404', 'AKOS032960306', 'CS-6257', 'SDCCGMLS-0066814.P001', 'NCGC00178090-01', 'NCGC00178090-03', 'AC-34029', 'D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester, (20alpha)-', 'C08633', 'A889902', 'Q-100112', 'Q27108073', '(9.BETA.,13.ALPHA.,14.BETA.,20.ALPHA.)-3-HYDROXY-9,13-DIMETHYL-2-OXO-24,25,26-TRINOROLEANA-1(10),3,5,7-TETRAEN-29-OIC ACID', '2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, methyl ester, (2R,4aS,6aS,12bR,14aS,14bR)-', '24,25,26-TRINOROLEANA-1(10),3,5,7-TETRAEN-29-OIC ACID, 3-HYDROXY-9,13-DIMETHYL-2-OXO-, METHYL ESTER, (9.BETA.,13.ALPHA.,14.BETA.,20.ALPHA.)-', 'methyl rac-(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate', '(9?,13?,14?,20?)-3-Hydroxy-9,13-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid methyl ester', 'Pristimerin', 'Pristimerin', '1258-84-0']	464.29266	6.786100000000007	positive	mcebio	pluskal_mce_1D2_I23_id
HOUMUCTZMMLNTR-UHFFFAOYSA-N	HOUMUCTZMMLNTR	O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1	O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1	1418741-86-2	"['1418741-86-2', 'UNC1079', ""1,4-Phenylenebis(1,4'-bipiperidin-1'-ylmethanone)"", 'UNC 1079', 'CHEMBL2426474', 'UNC-1079', ""1,4-phenylenebis([1,4'-bipiperidin]-1'-ylmethanone)"", '1,4-Bis(4-(piperidinyl)piperidinyl)benzamide', ""1,1'-(1,4-phenylene)bis[1-[1,4'-bipiperidin]-1'-yl-]methanone"", 'SCHEMBL23682947', 'BCP13207', 'EX-A2347', 'BDBM50440571', 'AKOS025405429', 'AB89953', 'CS-5532', 'AC-33621', 'HY-18373', 'E79745', 'Z1159584464', 'UNC-1079;UNC1079;UNC1079A; UNC-1079A; UNC 1079A;', ""1'-(4-{[1,4'-BIPIPERIDINE]-1'-CARBONYL}BENZOYL)-1,4'-BIPIPERIDINE"", '[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone', '1,4-Phenylenebis(1,4-bipiperidin-1-ylmethanone)', '1418741-86-2', 'UNC1079', '1418741-86-2']"	466.330777	3.758180000000003	missing	mcebio	pluskal_mce_1D2_I23_id
RSDDHGSKLOSQFK-RVDMUPIBSA-N	RSDDHGSKLOSQFK	CC(C)=CCCC(C)=CCOc1cc2c(cc1)ccc(=O)o2	CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2	Auraptene	['Auraptene', 'Aurapten', '495-02-3', '7-Geranyloxycoumarin', 'F79I1ZEL2E', '(E)-7-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-2H-chromen-2-one', '7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one', '2H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-', '7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-chromen-2-one', '7-(geranyloxy)coumarin', 'SR-01000758940', 'UNII-F79I1ZEL2E', 'Feronialactone', '7-([(2E)-3,7-Dimethyl-2,6-octadienyl]oxy)-2H-chromen-2-one', '7-{[(2E)-3,7-dimethyl-2,6-octadienyl]oxy}-2H-chromen-2-one', 'CCRIS 8835', '2H-1-Benzopyran-2-one, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-', '2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-', '2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL)OXY)-', '7-O-geranylumbelliferone', 'UPCMLD-DP061', '7-(3,7-dimethylocta-2,6-dienoxy)-1-benzopyran-2-one', 'Coumarin, 7-(geranyloxy)-', 'MLS001049098', 'SPECTRUM1505176', 'CHEMBL307341', 'MEGxp0_000091', 'SCHEMBL2535029', 'SCHEMBL2535034', 'Auraptene, >=98% (HPLC)', 'UPCMLD-DP061:001', 'ACon1_000071', 'CHEBI:93486', 'DTXSID80897576', 'CHEBI:134355', 'HMS2270C13', 'HMS3886N14', 'NP344', 'AMY36802', 'BCP23751', 'HY-N2388', 'BDBM50361373', 'MFCD00075948', 'NSC711511', 's9052', 'STL457597', 'AKOS015969736', 'CCG-208550', 'NSC-711511', 'NCGC00096070-01', 'NCGC00096070-03', 'NCGC00096070-04', 'NCGC00096070-05', 'NCGC00096070-11', 'NCGC00168822-01', 'AC-34106', 'LS-14721', 'SMR000386931', 'CS-0022591', 'NS00094514', 'A871794', 'Q3629783', 'SR-01000758940-3', 'SR-01000758940-4', '7-(3,7-Dimethyl-octa-2,6-dienyloxy)-chromen-2-one', '7-[(3,7-Dimethyl-2,6-octadienyl)oxy]-(E)-Coumarin', 'BRD-K85013741-001-05-9', 'Coumarin, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-', '(E)-7-(3,7-dimethylocta-2,6-dienyloxy)-2H-chromen-2-one', '7-([(2E)-3,7-Dimethyl-2,6-octadienyl]oxy)-2H-chromen-2-one #', '7-(3,7-Dimethyl-2,6-octadienyl)oxy-2H-1-benzopyran-2-one, 9CI', '7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-1-benzopyran-2-one', '29527-66-0', 'Auraptene', 'Auraptene', '495-02-3']	298.156895	4.873560000000005	positive	mcebio	pluskal_mce_1D2_I23_id
BUBVKRMIMSPLND-XSTKEGOHSA-N	BUBVKRMIMSPLND	COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5OC5OCC(O)(CO)C5O)c(OC)c4)OCC23)cc(OC)c1O	COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)c2)cc(OC)c1O	(-)-Syringaresnol-4-O-|A-D-apiofuranosyl-(1 inverted exclamation marku2)-|A-D-glucopyranoside	['(-)-Syringaresnol-4-O-|A-D-apiofuranosyl-(1 inverted exclamation marku2)-|A-D-glucopyranoside', 'HY-N0338', 'AKOS030573569', 'MS-31205', 'PD125762', 'CS-0008898', '(2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol', '(-)-Syringaresnol-4-O-beta-D-apiofuranos', '(-)-Syringaresnol 4-O-|A-D-apiofuranosyl-(1 inverted exclamation marku2)-|A-D-glucopyranoside', '(?)-2,6-Dimethoxy-4-[[(1R,3aalpha,6aalpha)-tetrahydro-4alpha-[4-[[2-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyl]oxy]-3,5-dimethoxyphenyl]-1H,3H-furo[3,4-c]furan]-1alpha-yl]phenol', '(2R,3S,4S,5R,6S)-5-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(4-((1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2,6-dimethoxyphenoxy)-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol', '136997-64-3', '(-)-Syringaresnol-4-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside', '(-)-Syringaresnol-4-O-|A-D-apiofuranosyl-(1 inverted exclamation marku2)-|A-D-glucopyranoside', '(-)-Syringaresnol-4-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside', '136997-64-3']	712.25785	-3.738479999999988	negative	mcebio	pluskal_mce_1D2_I23_id
NAHTXVIXCMUDLF-RFNFAWMESA-N	NAHTXVIXCMUDLF	CC(=O)OC1CC(O)C23COC(O)C1(C)C2CC(O)C1(C)C3C(=O)C(OC(C)=O)C2(C)C(c3cocc3)CC3OC321	CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3cocc3)C[C@H]3O[C@]321	Toosendanin	['Toosendanin', '58812-37-6', 'Chuanliansu', '12-Acetoxyamoorastatin', '[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-Acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate', 'CHEMBL503044', 'CHEBI:192461', 'HY-N0263', 'MFCD00210564', 'AKOS025311566', 'AS-56295', 'CS-0008285', 'Q-100679', '[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-acetyloxy-6-(uran-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate', 'Toosendanin', 'Toosendanin', '58812-37-6']	574.241412	1.4113899999999993	missing	mcebio	pluskal_mce_1D2_I23_id
PREBVFJICNPEKM-YDWXAUTNSA-N	PREBVFJICNPEKM	O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1	O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1	Bisdemethoxycurcumin	"['Bisdemethoxycurcumin', '33171-05-0', '24939-16-0', 'Curcumin III', 'Didemethoxycurcumin', '(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione', 'Bis(4-hydroxycinnamoyl)methane', 'Bis-demethoxycurcumin', 'Bisdemethoxycucurmin', 'bisdesmethoxycurcumin', '1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-', '(E,E)-Bisdemethoxycurcumin', 'Bis(p-hydroxycinnamoyl)methane', 'NSC687839', '2EFO1BP34R', '1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione', 'CHEMBL105350', 'CHEBI:71045', 'C19H16O4', '1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione', '22608-12-4', '1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (1E,6E)-', 'BHCMT', ""p,p'-Dihydroxydicinnamoylmethane"", 'UNII-2EFO1BP34R', 'Curcumin III;Didemethoxycurcumin', 'Curcumin Lll', 'Curcuminoid A', 'Bisdemethoxy Curcumin', 'di-p-coumaroylmethane', 'Dide Methoxycurcu Min', 'BDMC;(E,E)-Curcumin III', 'INS NO.100(III)', 'SCHEMBL428638', 'INS-100(III)', 'SCHEMBL13521971', 'cid_5324473', 'HY-N0007A', 'DTXSID00872663', 'E-100(III)', '(1E,6E)-1,7-Bis(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione', 'ZAA93916', 'BIS-DEMETHOXYCURCUMIN [INCI]', 'BDBM50059989', 'MFCD03419284', 'BISDESMETHOXYCURCUMIN [USP-RS]', 'AKOS015902102', 'CCG-207959', 'CCG-208635', 'NSC-687839', 'Bisdemethoxycurcumin, analytical standard', '1ST40222', 'AC-24239', 'AC-34720', 'ADAMANTAN-1-YL-ACETICACIDHYDRAZIDE', 'AS-57295', 'AS-68737', 'B3347', 'Bisdemethoxycurcumin, >=98% (HPLC), solid', 'CS-0018287', 'NS00116324', 'S3938', 'A875406', 'Q-100322', 'Q4917168', 'BRD-K37445107-001-01-9', '1,7-bis(4-hydroxyphenyl)-1,6-Heptadiene-3,5-dione(E,E)', '(1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione', '1,7-bis(4-hydroxyphenyl)-3-hydroxy-1,3,6-heptatrien-5-one', '1,7-BIS-(4-HYDROXYPHENYL)-HEPTA-1,6-DIENE-3,5-DIONE', '(1E,6E)-1,7-Bis-(4-hydroxy-phenyl)-hepta-1,6-diene-3,5-dione', '1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (E,E)-', '5-Hydroxy-1,7-bis-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one', '(1E,4Z,6E)-5-Hydroxy-1,7-bis-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one', '1,3-Di(4-hydroxystyryl)propanedial', 'A14544', 'Curcumin III; Didemethoxycurcumin', 'Bisdemethoxycurcumin', 'Bisdemethoxycurcumin', '33171-05-0']"	308.104859	2.31846	both	mcebio	pluskal_mce_1D2_I23_id
ZPACYDRSPFRDHO-ROBAGEODSA-N	ZPACYDRSPFRDHO	CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C	CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C	gefarnate	['gefarnate', '51-77-4', 'Geranyl farnesylacetate', 'Gefanil', '3,7-dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate', 'DA-688', '[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate', 'DA 688', '1ISE2Y6ULA', 'DTXSID0048636', 'Gefarnyl', 'NCGC00182546-01', 'Gefarnil', 'trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate', 'DTXCID7028562', 'Gefarnatum', 'Gefarnato', 'Gefarnatum [INN-Latin]', 'Gefarnato [INN-Spanish]', 'CAS-51-77-4', 'Gefarnate [INN:BAN:JAN]', '4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, (4E,8E)-', 'EINECS 200-121-0', 'UNII-1ISE2Y6ULA', 'Osteol', 'geranyl-farnesylacetate', 'GEFARNATE [INN]', 'GEFARNATE [JAN]', 'GEFARNATE [MI]', 'GEFARNATE [MART.]', 'GEFARNATE [WHO-DD]', '(E,E,E)-5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienyl ester', 'SCHEMBL148495', 'Gefarnate (Mixture of Isomers)', '3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate', 'CHEMBL2105085', 'CHEBI:31646', 'ZPACYDRSPFRDHO-ROBAGEODSA-N', 'HY-B2206', 'Tox21_112983', 'MFCD00129086', 'NSC138947', 's5477', 'AKOS015966756', 'AKOS040759157', 'Tox21_112983_1', 'AC-2134', 'CCG-268656', 'CS-7652', 'DB12079', 'NSC-138947', '5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienyl ester', 'NCGC00182546-02', '111GE003', '4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,E,E)-', 'AS-15887', 'TS-09680', 'NS00022279', 'C75428', 'Q5530013', '(4E,8E)-(E)-3,7-Dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate', '(E)-3,7-Dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate', '4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, 3,7-dimethyl-2,6-octadien-1-yl ester', '4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, (4E,8E)-', 'gefarnate', 'Gefarnate', '51-77-4']	400.334131	8.421700000000005	missing	mcebio	pluskal_mce_1D2_I24_id
DMLAVOWQYNRWNQ-UHFFFAOYSA-N	DMLAVOWQYNRWNQ	c1ccc(N=Nc2ccccc2)cc1	c1ccc(N=Nc2ccccc2)cc1	azobenzene	['azobenzene', '103-33-3', 'Diphenyldiazene', '(E)-1,2-Diphenyldiazene', '1,2-Diphenyldiazene', 'Diazene, diphenyl-', 'Azobenzol', 'Azobisbenzene', 'Diazobenzene', 'Azobenzide', 'Azofume', 'Benzeneazobenzene', '(E)-Diphenyldiazene', 'Azodibenzeneazofume', 'Diphenyldiimide', '(Z)-Azobenzene', 'Azobenzeen', 'Benzofume', 'Azodibenzene', 'cis-Azobenzene', '(e)-azobenzene', 'Diazene, 1,2-diphenyl-', 'Benzene, azobis-', 'trans-Azobenzene', 'Benzene, azodi', '17082-12-1', 'NCI-C02926', 'USAF EK-704', 'NSC 2102', '1080-16-6', 'ENT 14,611', 'Benzene, azodi-', '(E)-azobenzol', '(E)-azodibenzene', '(E)-azobisbenzene', 'Diazene, diphenyl-, (E)-', 'MFCD00003022', 'F0U1H6UG5C', 'DTXSID8020123', 'CHEBI:58996', 'CHEBI:58997', 'CHEBI:190358', 'NSC-2102', 'diphenyl diimide', 'Azobenzeen [Dutch]', 'DTXCID40123', 'Caswell No. 064', 'CCRIS 65', 'Diazene, diphenyl-, (Z)-', 'CAS-103-33-3', 'Azobenzene, (E)-', 'HSDB 1513', 'EINECS 203-102-5', 'UNII-F0U1H6UG5C', 'EPA Pesticide Chemical Code 007401', 'BRN 0742609', 'AI3-14611', 'E/Z-Azobenzene', '(Z)-azobenzol', '(Z)-azodibenzene', '1,2-Diphenyldiazene; Phenylbutazone Imp. D (EP); Azobenzene; Phenylbutazone Impurity D', '(Z)-azobisbenzene', 'Azobenzene, Reagent', 'Azobenzene, 96%', 'Azobenzene, 98%', '(Z)-diphenyldiazene', '4-(phenylazo)benzene', '(E)-diphenyl-diazene', 'Spectrum_001987', 'AZOBENZENE [MI]', 'WLN: RNUNR', 'Spectrum2_001433', 'Spectrum3_001476', 'Spectrum4_000448', 'Spectrum5_001109', 'AZOBENZENE [HSDB]', 'AZOBENZENE [IARC]', 'SCHEMBL32032', 'BSPBio_003031', 'KBioGR_000836', 'KBioSS_002553', 'YSWG558', '1-16-00-00218 (Beilstein Handbook Reference)', 'CHEMBL58835', 'DivK1c_000502', 'SCHEMBL565791', 'SPECTRUM1501172', 'SPBio_001566', 'Azobenzene, analytical standard', 'CHEMBL3039456', 'CHEMBL3184266', 'HMS501J04', 'KBio1_000502', 'KBio2_002544', 'KBio2_005112', 'KBio2_007680', 'KBio3_002531', 'AMY6986', 'Azobenzene Melting Point Standard', 'NSC2102', 'NINDS_000502', 'BDBM115180', 'DTXSID601026524', 'HMS1921N05', 'HY-B2127', 'Tox21_201458', 'Tox21_300495', 'CCG-39013', 'STL283927', 'AKOS015903807', 'AKOS016042359', 'CS-6935', 'FD10474', 'IDI1_000502', 'NCGC00091871-01', 'NCGC00091871-02', 'NCGC00091871-03', 'NCGC00091871-04', 'NCGC00091871-05', 'NCGC00091871-06', 'NCGC00094554-01', 'NCGC00094554-02', 'NCGC00094554-03', 'NCGC00254531-01', 'NCGC00259009-01', 'AS-48863', 'SY048268', 'A0565', 'NS00010852', 'Azobenzene, PESTANAL(R), analytical standard', 'EN300-83247', 'C19334', 'PHENYLBUTAZONE IMPURITY D [EP IMPURITY]', 'A937000', 'Q410056', 'J-000939', 'Q27126386', 'Q27444428', 'Z1238795333', 'Azobenzen', 'FT-0622525', 'azobenzene', 'Azobenzene', '103-33-3']	182.084398	3.3407800000000014	positive	mcebio	pluskal_mce_1D2_I24_id
PHOQVHQSTUBQQK-SQOUGZDYSA-N	PHOQVHQSTUBQQK	O=C1OC(CO)C(O)C(O)C1O	O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	gluconolactone	"['gluconolactone', 'delta-gluconolactone', '90-80-2', 'D-glucono-1,5-lactone', 'Gluconic acid lactone', '1,5-Gluconolactone', 'Glucono delta-lactone', 'D-Gluconolactone', 'd-(+)-Glucono-1,5-lactone', 'D-Gluconic acid lactone', 'D-Gluconic acid delta-lactone', '1,5-D-Gluconolactone', 'Gluconic lactone', '(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one', 'Glucono delta lactone', 'Gluconic delta-lactone', 'D-delta-Gluconolactone', 'delta-D-Gluconolactone', 'Deltagluconolactone', 'Fujiglucon', 'D-Gluconic delta-lactone', 'glucono-delta-lactone', '(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one', 'Glucarolactone', 'beta-Glucono-1,5-lactone', 'Lysactone', 'D-Aldonolactone', 'Riken lactone', 'D-(+)-Gluconic acid delta-lactone', 'D-Gluconic acid-delta-lactone', 'Gluconolactone [USP]', 'HSDB 488', 'UNII-WQ29KQ9POT', 'WQ29KQ9POT', 'AI3-19578', '1335-57-5', 'EINECS 202-016-5', 'D-threo-Aldono-1,5-lactone', 'INS NO.575', 'DTXSID0026549', 'glucono-1,5-lactone', 'CHEBI:16217', 'INS-575', 'Gluconic Acid Anhydride', 'Gluconic acid, delta-lactone, D-', 'Glucono .delta. lactone', 'Glucono .delta.-lactone', '.delta.-D-Gluconolactone', 'NSC-34393', 'NSC-758238', 'Gluconic Acid delta-Lactone', 'DTXCID406549', '4253-68-3', 'E-575', 'd-Gluconic acid .delta.-lactone', 'EC 202-016-5', 'MFCD00006647', 'Gluconolactone (USP)', 'RENACIDIN COMPONENT GLUCONOLACTONE', 'D-glucono-delta-lactone', 'GLUCONOLACTONE COMPONENT OF RENACIDIN', 'NSC 34393', '(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one', 'GLUCONOLACTONE (II)', 'GLUCONOLACTONE [II]', '135820-79-0', 'GDL', 'GLUCONOLACTONE (MART.)', 'GLUCONOLACTONE [MART.]', 'GLUCONOLACTONE (USP-RS)', 'GLUCONOLACTONE [USP-RS]', '3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one', 'D-Gluconic acid, .delta.-lactone', 'Glucolactone', 'd-gluconic acid d-lactone', 'GLUCONOLACTONE (USP MONOGRAPH)', 'GLUCONOLACTONE [USP MONOGRAPH]', 'CAS-90-80-2', '.delta.-Gluconolactone', 'LGC', 'D-Gluconic acid-1,5-lactone', 'gluconolactones', 'Gluconic acid lactone (6CI)', 'NSC34393', 'delta-Aldonolactone', 'Gluconate, lactone', 'NCGC00095002-01', 'delta gluconolactone', '1,2,3,4,5-Pentahydroxycaproic acid delta-lactone', 'gamma-Gluconolactone', 'D-(+)-Dextronic acid delta-lactone', 'D-Glucono-d-lactone', 'Glucono gamma-lactone', 'Glucono 1,5-lactone', 'D-glucono1,5-lactone', 'gluconic acid d-lactone', 'delta-delta-Gluconolactone', '1,5-delta-Gluconolactone', 'bmse000230', 'delta-Gluconic acid lactone', 'delta-Glucono-delta-lactone', 'GLUCONOLACTONE [MI]', 'delta-Glucono-1,5-lactone', 'delta-Gluconic delta-lactone', 'SCHEMBL15320', 'GLUCONOLACTONE [HSDB]', 'GLUCONOLACTONE [INCI]', 'delta-Gluconic acid d-lactone', 'MLS002207105', 'D-Gluconic acid 1,5-lactone', 'GLUCONOLACTONE [WHO-DD]', 'CHEMBL1200829', 'D-(+)-Gluconic acid d-lactone', 'CHEBI:24267', 'delta-Gluconic acid 1,5-lactone', 'delta-Gluconic acid delta-lactone', 'delta-Gluconic acid-1,5-lactone', 'delta-Gluconic acid-delta-lactone', 'D(+)-Gluconic acid gamma-lactone', 'D-(+)-Gluconic acid |A-lactone', 'Glucono-|A-lactone USP26 FCCIV', 'CS-M3768', 'D-(+)-Gluconic acid-delta lactone', 'delta-(+)-Gluconic acid d-lactone', 'GLUCONO DELTA-LACTONE [FCC]', 'HY-I0301', 'GLUCONOLACTONE [ORANGE BOOK]', 'Tox21_111383', 'Tox21_200429', 'BDBM50366565', 'GLUCONO-DELTA-LACTONE [VANDF]', 'AKOS016843888', 'Tox21_111383_1', 'DB04564', 'delta-(+)-Gluconic acid-delta lactone', 'DS-4779', '(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-one', 'NCGC00257983-01', 'NCGC00344522-01', 'AC-13150', 'E575', 'SMR001306715', 'G0039', 'NS00074107', 'EN300-97037', 'C00198', 'D04332', 'P19765', 'D-(+)-Gluconic acid delta-lactone, >=99.0%', 'Gluconolactone, meets USP testing specifications', 'Q114174', 'W-100325', '3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-one', 'D-(+)-Gluconic acid delta-lactone, analytical standard', 'Z1255427181', 'A88519CB-A562-4C9C-B925-0A6B1701F841', 'Gluconolactone, United States Pharmacopeia (USP) Reference Standard', '(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydropyran-2-one', '(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one (non-preferred name)', '(3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-ONE; GLUCONOLACTONE', ""D-GLUCONIC ACID DELTA-LACTONE(O'Neil, M.J. (ed.). The Merck Index-An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 793)"", ""GLUCONO DELTA LACTONE(O'Neil, M.J. (ed.). The Merck Index-An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 793)"", 'Glucono--Lactone', 'gluconodeltalactone', 'Glucono-Delta-Lactone(GDL)', 'WURCS=2.0/1,1,0/[A2122h_1-5]/1/', 'gluconolactone', 'D-(+)-Glucono-1,5-lactone', '90-80-2']"	178.047738	-3.0132000000000008	missing	mcebio	pluskal_mce_1D2_I24_id
SBDNJUWAMKYJOX-UHFFFAOYSA-N	SBDNJUWAMKYJOX	Cc1c(Cl)c(Nc2ccccc2C(=O)O)c(Cl)cc1	Cc1c(Cl)c(Nc2ccccc2C(=O)O)c(Cl)cc1	meclofenamic acid	['meclofenamic acid', 'meclofenamate', '644-62-2', 'Meclophenamic acid', 'Arquel', '2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid', 'Meclomen (free acid)', 'INF 4668', 'Acido meclofenamico', 'Acide meclofenamique', 'Meclomen', 'Acidum meclofenamicum', 'CI-583', 'N-(2,6-Dichloro-m-tolyl)anthranilic acid', 'Acide meclofenamique [INN-French]', 'Acido meclofenamico [INN-Spanish]', 'Acidum meclofenamicum [INN-Latin]', '2-(2,6-dichloro-3-methylanilino)benzoic acid', 'INF-4668', 'N-(3-Methyl-2,6-dichlorophenyl)anthranilic acid', 'N-(2,6-Dichloro-3-methylphenyl)anthranilic acid', 'CCRIS 5532', 'UNII-48I5LU4ZWD', '2-((2,6-Dichloro-3-methylphenyl)amino)benzoic acid', 'EINECS 211-419-5', '48I5LU4ZWD', 'CL-583', 'NSC 95309', 'NSC-95309', 'Benzoic acid, 2-((2,6-dichloro-3-methylphenyl)amino)-', 'BRN 2221428', 'CHEBI:6710', 'benzoic acid, 2-[(2,6-dichloro-3-methylphenyl)amino]-', 'Anthranilic acid, N-(2,6-dichloro-m-tolyl)-', 'CHEMBL509', '644-62-2 (free acid)', 'DTXSID0048559', 'MECLODIUM', '2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid', 'MECLOFENAMIC ACID (MART.)', 'MECLOFENAMIC ACID [MART.]', 'Acide meclofenamique (INN-French)', 'Acido meclofenamico (INN-Spanish)', 'Acidum meclofenamicum (INN-Latin)', 'Meclofenamic acid [USAN:INN:BAN]', 'Arquel Granules', 'Arquel Tablets', 'Meclofenamic acid (USAN/INN)', 'meclofenamic-acid', 'JMS', 'CL 583', 'Spectrum_000893', 'Prestwick0_000206', 'Prestwick1_000206', 'Prestwick2_000206', 'Prestwick3_000206', 'Spectrum2_001045', 'Spectrum3_000486', 'Spectrum4_000038', 'Spectrum5_000942', 'SCHEMBL106', 'Lopac0_000727', 'BSPBio_000191', 'BSPBio_001951', 'KBioGR_000475', 'KBioSS_001373', 'MECLOFENAMATE [VANDF]', '2-(2,6-Dichloro-3-methylphenyl)aminobenzoic acid', 'DivK1c_000504', 'SPBio_000970', 'SPBio_002112', 'MECLOFENAMIC ACID [MI]', 'BPBio1_000211', 'GTPL7219', 'MECLOFENAMIC ACID [INN]', 'DTXCID3028188', 'MECLOFENAMIC ACID [USAN]', 'BDBM22971', 'KBio1_000504', 'KBio2_001373', 'KBio2_003941', 'KBio2_006509', 'KBio3_001451', 'M01AG04', 'M02AA18', 'MECLOFENAMIC ACID [VANDF]', 'NINDS_000504', 'MECLOFENAMIC ACID [WHO-DD]', 'NSC95309', 'AKOS012836983', 'MECLOFENAMIC ACID [GREEN BOOK]', 'Anthranilic acid,6-dichloro-m-tolyl)-', 'DB00939', 'SDCCGSBI-0050705.P005', 'IDI1_000504', 'NCGC00021132-01', 'SBI-0050705.P004', 'HY-117275', 'CS-0064844', 'NS00000697', 'UNM000001246303', 'Benzoic acid,6-dichloro-3-methylphenyl)amino]-', 'C07117', 'D02341', 'EN300-708777', 'G12198', '2-((2,6-Dichloro-3-methylphenyl)amino)benzoicacid', 'Q2823284', 'W-104838', '2-[(2,6-dichloro-3-methylphenyl)amino]-benzoic acid', 'BRD-K50398167-236-02-9', 'BRD-K50398167-323-03-3', 'InChI=1/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19', 'FT-0610786', 'M-210', '2-(2,6-dichloro-3-methylanilino)benzoic acid.', '6385-02-0', 'Meclofenamate (sodium)', 'MECLOFENAMATE SODIUM', 'Meclofenamic acid sodium salt', 'Meclonax', 'Movens', 'Sodium meclofenamate', 'Meclofenamic acid sodium', 'Sodium 2-((2,6-dichloro-3-methylphenyl)amino)benzoate', 'Meclofenamic acid (sodium)', 'sodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate', '9MMQ0YER4E', '2-[(2,6-Dichloro-3-methylphenyl)amino]benzoic acid sodium salt', 'sodium;2-(2,6-dichloro-3-methylanilino)benzoate', 'MLS000069578', 'CHEBI:6711', 'DTXSID8045567', 'Benzoic acid, 2-((2,6-dichloro-3-methylphenyl)amino)-, monosodium salt', 'SMR000058785', 'Meclomen (TN)', 'Sodium meclophenamate', 'CHEMBL876', 'DTXCID801476290', 'CL-583.NA SALT', 'Meclofenamate Sodium Anhydrous', 'NSC-757088', 'Benzoic acid, 2-((2,6-dichloro-3-methylphenyl)amino)-, monosodium salt, monohydrate', 'NCGC00017062-01', 'EINECS 228-983-3', 'UNII-9MMQ0YER4E', 'CAS-6385-02-0', 'CI 583', 'MFCD00077376', 'Meclomen sodium', 'Meclofenamate sodium [USAN:USP]', 'Monosodium N-(2,6-dichloro-m-tolyl)anthranilate', 'N-(2,6-Dichloro-m-tolyl)anthranilic acid sodium salt', 'BENZOIC ACID, 2-((2,6-DICHLORO-3-METHYLPHENYL)AMINO)-, SODIUM SALT (1:1)', 'Opera_ID_596', 'Anthranilic acid, N-(2,6-dichloro-m-tolyl)-, monosodium salt', 'Lopac-M-4531', 'MLS001056523', 'MLS001077271', 'SCHEMBL1649454', 'sodium meclofenamate (anhydrous)', 'HMS501J06', 'GLXC-26527', 'HMS2091B08', 'HMS2231H18', 'HMS3259F13', 'HMS3262A16', 'HMS3372D22', 'HMS3649O09', 'HMS3652L10', 'HMS3885H19', 'HY-B1320', 'Tox21_110764', 'Tox21_500727', 'CCG-40117', 's4295', 'MECLOFENAMATE SODIUM [WHO-DD]', 'AKOS009157878', 'Tox21_110764_1', 'CCG-267676', 'LP00727', 'NC00649', 'NSC 757088', 'NCGC00016169-01', 'NCGC00016169-02', 'NCGC00016169-03', 'NCGC00023217-08', 'NCGC00094073-01', 'NCGC00094073-02', 'NCGC00261412-01', 'DB-054565', '2-(2,6-dichloro-3-methyl-anilino)benzoate', 'CS-0013081', 'EU-0100727', 'FT-0603690', 'M1269', 'SW219723-1', 'EN300-51912', 'A12520', 'C02996', 'D08162', 'D81964', 'M 4531', 'Q27107307', 'sodium 2-(2,6-dichloro-3-methylphenylamino)benzoate', 'Sodium2-((2,6-dichloro-3-methylphenyl)amino)benzoate', 'Z732242712', '2-([2,6-Dichloro-3-methylphenyl]amino)benzoic acid sodium', 'BENZOIC ACID, 2-[(2,6-DICHLORO-3-METHYLPHENYL)AMINO]-, MONOSODIUMSALT, MONOHYDRATE', 'meclofenamic acid', 'Meclofenamate (sodium)', '6385-02-0']	295.016684	3.872980000000002	negative	mcebio	pluskal_mce_1D2_I24_id
GOVWOKSKFSBNGD-UHFFFAOYSA-N	GOVWOKSKFSBNGD	CCOc1c(C(=O)OC)ccc(NC(C)=O)c1	CCOc1c(C(=O)OC)ccc(NC(C)=O)c1	ETHOPABATE	['ETHOPABATE', 'Methyl 4-acetamido-2-ethoxybenzoate', '59-06-3', 'Ethopabat', 'Ethyl Pabate', 'Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester', 'EINECS 200-414-3', 'UNII-F4X3L6068O', 'Methyl 4-(acetylamino)-2-ethoxybenzoate', 'DTXSID6046264', '4-Acetamido-2-ethoxybenzoesaeuremethylester', 'F4X3L6068O', 'Ethopabate [USP:BAN]', 'MFCD00075809', 'DTXCID4026264', 'NCGC00160624-01', 'Ethopabate 100 microg/mL in Acetonitrile', 'Ethopabate (USP:BAN)', 'ETHOPABATE (MART.)', 'ETHOPABATE [MART.]', 'ETHOPABATE (USP-RS)', 'ETHOPABATE [USP-RS]', 'ETHOPABATE (USP MONOGRAPH)', 'ETHOPABATE [USP MONOGRAPH]', 'CAS-59-06-3', 'Amprol Plus (veterinary)', 'Methyl4-acetamido-2-ethoxybenzoate', 'Ethopabate (USP)', 'Methyl 2-ethoxy-4-acetamidobenzoate', 'ETHOPABATE [MI]', '4-acetylamino-2-ethoxybenzoic acid methyl ester', 'SCHEMBL540932', 'CHEMBL458769', 'ETHOPABATE [GREEN BOOK]', 'CHEBI:183844', 'AMY13532', 'HY-B2138', 'Tox21 111943', 'Tox21_111943', 's3707', 'Methyl 4-acetamido-2-ethoxy-benzoate', 'AKOS015892662', 'Tox21_111943_1', 'CCG-213430', 'CS-8028', 'NCGC00160624-02', 'NCGC00160624-03', 'NCGC00160624-04', 'AS-11898', 'SY226309', 'FT-0625739', 'NS00000013', 'D08916', 'Ethopabate, VETRANAL(TM), analytical standard', 'AB01563313_01', '4-Acetylamino-2-ethoxy-benzoic acid, methyl ester', 'SR-01000944203', 'Q-201078', 'Q5404419', 'SR-01000944203-1', 'Ethopabate, British Pharmacopoeia (BP) Reference Standard', 'Ethopabate, United States Pharmacopeia (USP) Reference Standard', 'DB-053312', 'ETHOPABATE', 'Ethopabate', '59-06-3']	237.100108	0.9325699999999996	both	mcebio	pluskal_mce_1D2_I24_id
CMCCHHWTTBEZNM-UHFFFAOYSA-N	CMCCHHWTTBEZNM	CC(C)C(Br)C(=O)NC(N)=O	CC(C)C(Br)C(=O)NC(N)=O	Bromisoval	['Bromisoval', '496-67-3', 'bromovalerylurea', 'bromisovalum', 'Bromvalerylurea', '2-bromo-N-carbamoyl-3-methylbutanamide', 'Bromural', '1-(2-Bromoisovaleryl)urea', 'Bromaral', 'Bromvaletone', 'Brovarin', 'Calmotin', 'Dagrabromyl', 'Dibroluur', 'Dormigene', 'Uvaleral', 'Upiol', 'Bromcarbamide', 'Bromizoval', 'Bromocarbamide', 'Isobromyl', 'Alural', '2-Bromo-3-methylbutyrylurea', 'Bromisovalerylurea', 'Bromovalerocarbamide', 'Bromvaletonum', 'Bromoval', 'Bromoxil', 'Bromuvan', 'Bromvalurea', 'Brovalin', 'Brovalurea', 'Pivadorm', 'Pivadorn', 'Somnurol', 'Abroval', 'Alluval', 'Butanamide, N-(aminocarbonyl)-2-bromo-3-methyl-', 'Bromisoval [INN]', '2-Monobromoisovalerylurea', '2-Bromisovalerylmocovina', '.alpha.-Bromisovalerylurea', 'BRN 1773255', '(2-bromo-3-methylbutanoyl)urea', '66101-52-8', 'N-(Aminocarbonyl)-2-bromo-3-methylbutanamide', 'UREA, (2-BROMO-3-METHYLBUTYRYL)-', 'DTXSID2040656', 'CHEBI:77043', '.alpha.-Bromoisovaleric acid ureide', 'Bromisoval (INN)', '469GW8R486', 'NCGC00160445-01', 'NCGC00160445-02', 'Bromoisovalum', 'Bromvalerocarbamidum', 'C6H11BrN2O2', 'DTXCID0020656', 'Monobromoisolvalerylurea', 'Bromyl', 'alpha-Bromoisovaleroylurea', 'Bromovaleroylurea', 'Bromisovalum [INN-Latin]', '(alpha-Bromoisovaleryl)urea', 'CAS-496-67-3', 'alpha-Bromoisovaleric acid ureide', '2-Bromisovalerylmocovina [Czech]', 'Bromvalerylurea [JAN]', 'EINECS 207-825-7', 'alpha-Bromo-beta-dimethylpropanoylurea', 'Bromovaluree', 'B.V.U.', 'UNII-469GW8R486', 'Bromural (TN)', 'Brovarin (TN)', 'Bromisovalum [NF]', 'Monobromoisovalerylurea', 'Bromovalerylurea (TN)', '2-bromo-N-carbamoyl-3-methyl-butanamide', '2-Bromo-isovaleryl urea', '(.+/-.)-Bromisoval', 'BROMISOVALUM [MI]', 'Bromovalerylurea (JP17)', '1-(2-Bromisovaleryl)urea', 'BROMISOVAL [MART.]', '(RS)-2-Bromoisovalerylurea', 'BROMISOVAL [WHO-DD]', '3-03-00-00123 (Beilstein Handbook Reference)', '(.alpha.-Bromoisovaleryl)urea', 'BROMOVALERYLUREA [JAN]', 'SCHEMBL262870', '(.alpha.-Bromoisovaleroyl)urea', 'CHEMBL1515611', 'SCHEMBL25366855', 'CMCCHHWTTBEZNM-UHFFFAOYSA-N', 'HMS3886M19', 'BCP14648', 'HY-B2113', 'Tox21_111815', 'MFCD00047873', 's5305', 'N-(2-Bromo-3-methylbutanoyl)urea #', 'AKOS001042611', 'Tox21_111815_1', 'CCG-266743', 'CS-7762', 'DB13370', 'GS-3579', 'NCGC00160445-04', 'AC-32032', 'B2842', 'FT-0623210', 'NS00002006', 'EN300-06511', 'D01391', 'H10002', 'N-(2-Bromo-3-methylbutanoyl)urea, AldrichCPR', 'AB01316119-02', '.ALPHA.-BROMO-.BETA.-DIMETHYLPROPANOYLUREA', 'A827784', 'Q420899', 'SR-01000040621', 'Q-200755', 'SR-01000040621-1', '(.alpha.-Bromo-.beta.,.beta.-dimethylpropanoyl)urea', 'Z56895709', 'Butanamide, N-(aminocarbonyl)-2-bromo-3-methyl-, (A+/-)-', 'Bromisovalum; Bromovalerylurea; 2-Bromo-N-Carbamoyl-3-Methyl-Butanamide; 2-Bromo-N-Carbamoyl-3-Methyl-Butyramide; N-Aminocarbonyl-2-Bromo-3-Methyl-Butanamide', 'EC-000.1515', 'DB-071026', 'Bromisoval', 'Bromisoval', '496-67-3']	222.00039	0.6008000000000002	missing	mcebio	pluskal_mce_1D2_I24_id
LRBQNJMCXXYXIU-PPKXGCFTSA-N	LRBQNJMCXXYXIU	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1	TANNIC ACID	['TANNIC ACID', '1401-55-4', 'Gallotannin', 'Glycerite', 'Chinese gallotannin', '5424-20-4', 'Gallotannic acid', 'MFCD00066397', 'MLS001335996', 'CHEBI:81066', '[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate', 'SMR000857330', 'DSSTox_CID_6076', 'DSSTox_RID_78006', 'DSSTox_GSID_26076', '[2,3-Dihydroxy-5-[[3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate', 'Tannicum acidum', 'FEMA No. 3042', 'beta-D-Glucose pentakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate)', 'BETA-D-GLUCOSE PENTAKIS[3,4-DIHYDROXY-5-[(3,4,5-TRIHYDROXYBENZOYL)OXY]BENZOATE]', '(2S,3R,4S,5R,6R)-6-(((3,4-Dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoyl)oxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate)', 'CAS-1401-55-4', 'tannic-acid', 'NSC656273', 'NSC-656273', 'NSC-758670', 'NCGC00095101-01', 'EINECS 226-562-9', 'TANNICACID', 'Tannin (Tannic acid)', 'Tannic acid, technical', 'Asian holly oak nutgall', 'Tannic acid, ACS reagent', 'Tannic acid, technical grade', 'MLS001335995', 'SCHEMBL409692', 'Tannic acid, SAJ first grade', 'CHEMBL506247', 'GTPL4319', 'BDBM60986', 'DTXSID00892987', 'Tannic acid, puriss., 95.0%', 'cid_16129778', 'LRBQNJMCXXYXIU-PPKXGCFTSA-N', 'Tox21_111422', 'Tox21_300079', 'BDBM50442879', 's3951', 'AKOS015951319', 'Tannic acid, Vetec(TM) reagent grade', 'CCG-270692', 'NCGC00186054-01', 'NCGC00186054-02', 'NCGC00253925-01', 'Tannic acid, tested according to Ph.Eur.', 'HY-135530', 'CS-0113395', 'NS00093444', 'C17409', 'Tannic acid, Source: Chinese natural gall nuts', 'A901485', 'Q427956', 'Q-201780', 'Tannic acid, puriss., meets analytical specification of USP, powder', 'Tannic acid, United States Pharmacopeia (USP) Reference Standard', '.Beta.-D-glucopyranose, pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]', '(2R,3R,4S,5R,6S)-4,5,6-tris({3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-2-[({3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)methyl]oxan-3-yl 3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]benzoate', '[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate', '[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]3,4,5-trihydroxybenzoate', 'beta-D-Glucopyranose pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]', 'TANNIC ACID', 'Tannic acid', '1401-55-4']	1700.172974	-9.581299999999986	missing	mcebio	pluskal_mce_1D2_I24_id
RNRYULFRLCBRQS-UHFFFAOYSA-N	RNRYULFRLCBRQS	O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1	O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1	Roluperidone	['Roluperidone', '359625-79-9', 'CYR-101', 'MIN-101', '2-((1-(2-(4-fluorophenyl)-2-oxoethyl)piperidin-4-yl)methyl)isoindolin-1-one', 'MIN-101 FREE BASE', '4P31I0M3BF', 'Roluperidone (USAN)', 'ROLUPERIDONE [USAN]', '1H-Isoindol-1-one, 2-((1-(2-(4-fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-', '2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one', 'UNII-4P31I0M3BF', 'Roluperidon', 'CYR-101(Roluperidone)', 'Roluperidone; CYR-101', 'ROLUPERIDONE [INN]', 'CYR101', 'MIN101', 'SCHEMBL5252391', 'CHEMBL4297605', 'DTXSID10189512', 'MT210', 'EX-A3145', 'MFCD28502826', 'AKOS037643756', 'CS-6971', 'DB13080', 'AS-35144', 'HY-19469', 'DB-086934', 'NS00073400', 'D11258', 'A1-49962', 'Q25100536', '2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one', '2-[[1-[2-(4-Fluorophenyl)-2-oxoethyl]-4-piperidinyl]methyl]-2,3-dihydro-1H-isoindol-1-one', 'YT7', 'MT-210CYR-101', 'CYR-101; MIN-101; MT-210', 'Roluperidone', 'Roluperidone', '359625-79-9']	366.174356	3.212270000000002	positive	mcebio	pluskal_mce_1D2_I24_id
NOCJXYPHIIZEHN-UHFFFAOYSA-N	NOCJXYPHIIZEHN	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1	Difloxacin	['Difloxacin', '98106-17-3', 'Difloxacin [INN]', '6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Dicural', '6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', 'Pulsaflox', 'Difloxacin (INN)', '5Z7OO9FNFD', 'CHEBI:4537', 'Difloxacin (hydrochloride)', 'A 56619', '3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-', '6-Fluoro-1-(4-fluorophenyl)-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid', 'A-56619', '3-Quinolinecarboxylic acid,6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-', 'NCGC00166308-01', 'UNII-5Z7OO9FNFD', 'DIFLOXACIN [MI]', 'CHEMBL6259', 'SCHEMBL148765', 'DTXSID5048348', 'GTPL10801', 'NOCJXYPHIIZEHN-UHFFFAOYSA-N', 'BCP33408', 'RKL10076', 'ZINC04099034', 'AKOS005551754', 'DB11511', 'DIFLOXACIN [EMA EPAR VETERINARY]', 'AC-12060', 'LS-14845', 'HY-121272', 'CS-0081346', 'FT-0624916', 'NS00000692', 'D07828', 'AB00923781_02', 'AB00923781_04', 'A843794', 'A845811', 'A858583', 'Q5275450', '4-(4-Hydroxy-4-p-tolylpiperidin-1-yl)-1-phenylbutan-1-one', '6-fluoro-1-(4-fluorophenyl)-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '3-QUINOLINECARBOXYLIC ACID, 6-FLUORO-1-(4-FLUOROPHENYL) 1,4-DIHYDRO-7-(4-METHYL-1-PIPERAZINYL)-4-OXO-', '6-fluoranyl-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-7-(4- methyl-1- piperazinyl)-4-oxo-3- quinolinecarboxylic acid', '6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid;Difluoxacin Hydrochloride', '6-FLUORO-1-(P-FLUOROPHENYL)-1,4-DIHYDRO-7-(4-METHYL-1-PIPERAZINYL)-4-OXO-3-QUINOLINECARBOXYLIC ACID', 'Difloxacin Hydrochloride Salt', 'BBL010805', 'STK618168', 'DB-057711', '91296-86-5', 'Difloxacin', 'Difloxacin (hydrochloride)', '91296-86-5']	399.139448	2.5650400000000007	positive	mcebio	pluskal_mce_1D2_I24_id
GMSNIKWWOQHZGF-UHFFFAOYSA-N	GMSNIKWWOQHZGF	Cn1c(=O)[nH]c(=O)c2c1nc[nH]2	Cn1c(=O)[nH]c(=O)c2c1nc[nH]2	3-Methylxanthine	['3-Methylxanthine', '1076-22-8', '2,6-Dihydroxy-3-methylpurine', '3-Methyl-1H-purine-2,6(3H,7H)-dione', '3-methyl-7H-purine-2,6-dione', '3 MX', 'Xanthine, 3-methyl-', '3-METHYL XANTHINE', '1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-', '3-methyl-7H-xanthine', '3,7-Dihydro-3-methyl-1H-purine-2,6-dione', '3-methyl-3,7-dihydro-1H-purine-2,6-dione', '3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'MFCD00005580', 'CHEMBL619', 'WS6X982OEC', '3-Methyl-3,9-dihydro-1H-purine-2,6-dione', 'CHEBI:62207', 'NSC-515466', '3-Methyl-3,9-dihydro-purine-2,6-dione', '3-Methyl-3,7-dihydro-1H-purine-2,6-dione (3-Methylxanthine)', 'CCRIS 5817', '3-methyl-3,7(9)-dihydro-purine-2,6-dione', 'EINECS 214-058-1', 'UNII-WS6X982OEC', 'NSC 515466', '3-methyl-xanthine', '3-methyl-9H-xanthine', 'Spectrum_001898', '3-methyl-1H-purine-2,6(3H,9H)-dione', 'SpecPlus_000737', 'Linagliptin Intermediates', 'Spectrum2_000502', 'Spectrum3_001652', 'Spectrum4_001571', 'Spectrum5_001544', '3-Methylxanthine, 98%', 'N(1)-demethyltheophylline', '2-oxo-3-methylhypoxanthine', 'Oprea1_233226', 'Oprea1_288071', 'BSPBio_003403', 'KBioGR_002122', 'KBioSS_002428', 'BIDD:GT0266', 'DivK1c_006833', 'SCHEMBL237146', 'SPECTRUM1504182', 'SPBio_000423', 'SCHEMBL8663339', '3-methyl-9H-purine-2,6-dione', 'CHEBI:62208', 'KBio1_001777', 'KBio2_002422', 'KBio2_004990', 'KBio2_007558', 'KBio3_002623', 'DTXSID90148107', '1-METHYLXANTHINE (1-MX)', 'BCP18161', 'BBL012772', 'BDBM50001515', 'CCG-39565', 'GEO-01981', 'NSC515466', 's6186', 'STK776266', 'WLN: T56 BM DN FNVMVJ F1', 'AKOS002272340', 'AKOS004120009', 'AKOS006221835', 'CS-W020049', 'DS-1280', '3-methyl-3,7-dihydropurine-2,6-dione', '1H-Purine-2, 3,7-dihydro-3-methyl-', 'NCGC00095330-01', 'NCGC00095330-02', 'NCGC00178088-01', '3-Methyl-3,7-dihydro-purine-2,6-dione', 'HY-50723', 'PD001242', 'SY031706', 'DB-040769', '3,9-dihydro-3-methyl-1H-purine-2,6-dione', 'AM20080030', 'M2073', 'NS00005277', 'THEOPHYLLINE IMPURITY B [EP IMPURITY]', 'EN300-212022', 'PENTOXIFYLLINE IMPURITY B [EP IMPURITY]', '3-Methyl-3,9-dihydro-1H-purine-2,6-dione #', '3-methyl-3,9-dihydro-2H,6H-purine-2,6-dione', '3-methyl-7H-purine-2,6-dione;3-Methylxanthine', 'A801730', 'J-505016', 'W-108741', 'Q27888118', 'THEOPHYLLINE MONOHYDRATE IMPURITY B [EP IMPURITY]', 'Z1741977122', '3-Methyl-3,9-dihydro-purine-2,6-dione(3-methyl xanthine)', '3-Methyl-3H-purine-2,6-diol', 'FT-0616197', '3-Methylxanthine', '3-Methylxanthine', '1076-22-8']	166.049075	0.3212599999999997	both	mcebio	pluskal_mce_1D2_I24_id
JNTMAZFVYNDPLB-PEDHHIEDSA-N	JNTMAZFVYNDPLB	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)CC	CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC	diprotin A	['diprotin A', '90614-48-5', 'Ile-Pro-Ile', 'isoleucyl-prolyl-isoleucine', 'N-(1-L-Isoleucyl-L-prolyl)-L-isoleucine', 'CHEMBL214381', 'MFCD00038707', '(2S,3S)-2-((S)-1-((2S,3S)-2-Amino-3-methylpentanoyl)pyrrolidine-2-carboxamido)-3-methylpentanoic acid', 'isoleucylprolylisoleucine', 'l-isoleucyl-l-prolyl-l-isoleucine', 'Spectrum2_001480', 'Spectrum3_001838', 'L-Isoleucine, N-(1-L-isoleucyl-L-prolyl)-', 'Diprotin A (Ile-Pro-Ile)', 'BSPBio_003515', 'SPBio_001439', 'SCHEMBL6404766', 'BCBcMAP01_000164', 'CHEBI:93213', 'KBio3_003020', 'Dipeptidyl peptidase IV inhibitor', 'DTXSID80920277', 'JNTMAZFVYNDPLB-PEDHHIEDSA-N', 'BDBM50229666', 'CCG-38872', 'AKOS030210980', 'SMP1_000085', 'NCGC00178015-01', 'Diprotin A (H-L-Ile-L-Pro-L-Ile-OH)', 'MS-25221', 'HY-111174', 'CS-0034521', 'G12104', 'BRD-K69032158-001-02-2', 'Q27164930', 'N-[Hydroxy(1-isoleucylpyrrolidin-2-yl)methylidene]isoleucine', '(2S,3S)-2-((S)-1-((2S,3S)-2-amino-3-methylpentanoyl)pyrrolidine-5-carboxamido)-3-methylpentanoic acid', '(2S,3S)-2-[[[(2S)-1-[(2S,3S)-2-amino-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methylpentanoic acid', '(2S,3S)-2-{[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid', 'IPI', 'H-Ile-Pro-Ile-OH', '209248-71-5', 'Diprotin A (TFA)', 'Diprotin A TFA', 'Diprotin A TFA (Ile-Pro-Pro (TFA))', '(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid;2,2,2-trifluoroacetic acid', 'Ile-Pro-Pro (TFA)', 'HY-111174A', 'MS-28299', 'CS-0077835', 'Ile-Pro-Ile (TFA)', 'diprotin A', 'Diprotin A (TFA)', '209248-71-5']	341.231456	0.966300000000001	both	mcebio	pluskal_mce_1D2_J1_id
FNGXWOIGFSRSSD-ZROIWOOFSA-N	FNGXWOIGFSRSSD	O=C(O)CCN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S	O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S	KYA1797	['KYA1797', '851304-36-4', '(Z)-3-(5-((5-(4-nitrophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid', 'CHEMBL2349217', '3-[(5Z)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid', '3-[(5Z)-5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid', 'BDBM8432', 'SCHEMBL3897853', 'BDBM50431303', 'CCG-11720', 'AKOS000531481', 'AKOS040748693', 'BIM-0024377.P001', 'AB00089268-01', '3-(5-{[5-(4-nitrophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid', '1956356-56-1', 'KYA1797K', 'potassium (Z)-3-(5-((5-(4-nitrophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoate', 'potassium;3-[(5Z)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate', 'KYA 1797K', 'EX-A2498', 's8327', 'AKOS037515700', 'KYA1797K potassium salt, >=98% (HPLC)', 'A16353', 'C73725', '(5Z)-5-[[5-(4-Nitrophenyl)-2-furanyl]methylene]-4-oxo-2-thioxo-3-thiazolidinepropanoic acid potassium salt', 'KYA1797', 'KYA1797K', '1956356-56-1']	404.013678	2.7153600000000013	negative	mcebio	pluskal_mce_1D2_J1_id
SQWZFLMPDUSYGV-POHAHGRESA-N	SQWZFLMPDUSYGV	O=C1NC(=O)C(=Cc2cc3nccnc3cc2)S1	O=C1NC(=O)/C(=C/c2cc3nccnc3cc2)S1	AS-605240	['AS-605240', '648450-29-7', 'AS605240', '5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE', 'AS 605240', '(5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione', 'PI 3-Kg inhibitor', '1287651-14-2', '(Z)-5-(Quinoxalin-6-ylmethylene)thiazolidine-2,4-dione', 'CHEMBL568150', '(5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE', '5-(6-QUINOXALINYLMETHYLENE)-2,4-THIAZOLIDINEDIONE', '2a5u', '5-quinoxalin-6-ylmethylenethiazolidine-2,4-dione', 'QYT', 'SCHEMBL668616', 'GTPL6023', '5-(6-Quinoxalinylmethylene)-2,4-thiazolidine-2,4-dione', 'CHEBI:45302', 'DTXSID401018492', 'HMS3229I19', 'HMS3262N16', 'HMS3650I15', 'BCP02097', 'Tox21_500947', 'BDBM50324735', 's1410', 'AKOS024457698', 'BCP9000323', 'CCG-101300', 'CS-0084', 'DB04769', 'LP00947', 'SDCCGSBI-0086699.P002', 'NCGC00186030-01', 'NCGC00186030-13', 'NCGC00261632-01', 'AS-16768', 'HY-10109', 'NS00070811', 'AS605240, >=98% (HPLC)', 'SR-02000000919', 'J-516278', 'SR-02000000919-2', 'BRD-K76773351-001-01-9', 'Q27088381', '(5Z)-5-(6-Quinoxalinylmethylene)-2,4-thiazolidinedione', '5-[(quinoxalin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione', '(5Z)-5-[(quinoxalin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione', 'AS 605240,5-(6-Quinoxalinylmethylene)-2,4-thiazolidine-2,4-dione', 'MFCD11114066', 'AS-605240', 'AS-605240', '648450-29-7']	257.025897	1.47057	negative	mcebio	pluskal_mce_1D2_J1_id
ZZQNEJILGNNOEP-UHFFFAOYSA-N	ZZQNEJILGNNOEP	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1	Ocaperidone	['Ocaperidone', '129029-23-8', 'Ocaperidone (USAN)', '3-(2-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one', 'R 79598', '3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)ethyl)-2,9-dimethyl-4H-pyrido(1,2-a)pyrimidin-4-one', '26HUS7139V', 'Ocaperidona', 'Ocaperidonum', 'OCAPERIDONE [USAN]', 'R79598', 'R-79598', '4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-2,9-dimethyl-', 'Ocaperidonum [INN-Latin]', 'Ocaperidona [INN-Spanish]', '4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-2,9-dimethyl-', 'UNII-26HUS7139V', 'Ocaperidone [USAN:INN:BAN]', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino]ethyl]-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one', 'OCAPERIDONE [INN]', 'GTPL46', 'SCHEMBL122321', 'CHEMBL2104619', 'BDBM84734', 'DTXSID10156042', 'CHEBI:188525', 'ZZQNEJILGNNOEP-UHFFFAOYSA-N', 'BCP32651', 'MFCD00866668', 'NSC_71351', 'PDSP1_000799', 'PDSP2_000787', 'AKOS030530792', 'DB06229', 'AS-74911', 'HY-101094', 'CAS_129029-23-8', 'CS-0020804', 'NS00068303', 'O0498', 'C72178', 'D02675', 'A920198', 'L001106', 'Q15633971', 'R 79598; R-79598; R79598; R 79,598; R-79,598; R79,598', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-2,9-dimethyl-4H-pyrido[1,2-a]-pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2,9-dimethyl-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[2,1-b]pyrimidin-4-one', '3-[2-[4-(6-luoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one', 'Ocaperidone', 'Ocaperidone', '129029-23-8']	420.196154	4.052160000000003	positive	mcebio	pluskal_mce_1D2_J1_id
SIOXPEMLGUPBBT-UHFFFAOYSA-N	SIOXPEMLGUPBBT	O=C(O)c1ccccn1	O=C(O)c1ccccn1	picolinic acid	['picolinic acid', '98-98-6', '2-Picolinic acid', 'Pyridine-2-carboxylic acid', '2-Pyridinecarboxylic acid', '2-Carboxypyridine', 'o-Pyridinecarboxylic acid', 'alpha-Picolinic acid', 'alpha-Pyridinecarboxylic acid', 'PYRIDINECARBOXYLIC ACID', 'Acide picolique', 'Pyridine-carboxylique-2', 'MFCD00006293', '2-pyridine carboxylic acid', 'NSC 171', '32075-31-3', 'AI3-19242', 'PCL 016', 'Pyridinecarboxylic acid-(2)', 'QZV2W997JQ', 'CHEMBL72628', '.alpha.-Pyridinecarboxylic acid', 'DTXSID7031903', 'CHEBI:28747', 'NSC 21209', 'NSC-171', 'NCGC00165993-01', 'Nicogamol', 'Nikogamol', '2-pyridinecarboxylate', '88161-53-9', 'PLA', 'DTXCID5011903', 'Acide picolique [French]', 'CAS-98-98-6', 'SMR000814709', 'NSC21209', 'Pyridine-carboxylique-2 [French]', 'EINECS 202-719-7', 'UNII-QZV2W997JQ', 'BRN 0109595', 'picolinicacid', 'picolinic-acid', 'picolic acid', 'CCRIS 8307', '2-picolic acid', 'TOS-BB-0927', '2-Picolate', 'A-Picolinic acid', '6PC', 'pyridine carboxylic acid', 'pyridine-carboxylic acid', '2-pyridincarboxylic acid', 'pyridinium 2-carboxylate', 'a-Pyridinecarboxylic acid', '2-pyridine carboxic acid', 'Pyridine-A-carboxylic acid', '2-pyridine-carboxylic Acid', 'PICOLINIC ACID [MI]', 'Oprea1_485360', 'SCHEMBL36055', '5-22-02-00003 (Beilstein Handbook Reference)', 'MLS001335931', 'MLS001335932', 'Picolinic acid (PCL 016)', 'Phenyl-(2-pyridyl)acetonitrile', 'NSC171', 'SIOXPEMLGUPBBT-UHFFFAOYSA-', 'HMS2232K05', 'BCP26613', 'CS-D1196', 'HY-I0660', 'STR00111', 'Tox21_112282', 'Tox21_202953', 'BDBM50000407', 's6249', 'AKOS000119032', 'Tox21_112282_1', 'AB00685', 'AC-2105', 'AM81303', 'PS-4253', 'NCGC00165993-02', 'NCGC00260499-01', '2-Picolinic acid, ReagentPlus(R), 99%', 'BP-13036', 'BP-21456', 'NCI60_001382', 'SY001169', 'FT-0608336', 'NS00014903', 'P0421', 'EN300-18459', 'A15945', '2-Picolinic acid, Vetec(TM) reagent grade, 98%', 'Q416682', 'C9DF3EBC-98F0-4165-BE9A-92F8EE33CDBA', 'W-100058', 'Z57968195', 'F2191-0113', 'InChI=1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)', 'STL164340', 'DB-014967', '14639-25-9', 'Chromium picolinate', 'Chromium(III) Picolinate', 'Chromium(III) Pyridine-2-carboxylate', 'chromiumpicolinate', '15713-60-7', 'Picolinic Acid Chromium(III) Salt', 'chromium(3+);pyridine-2-carboxylate', 'Chromium(III) trispicolinate', 'DTXSID1024831', 'Chromium (III) picolinate;Cr(Pic)3', 'MFCD00068715', 'CCRIS 8310', 'chromium(3+) tripyridine-2-carboxylate', '2-Pyridinecarboxylic acid, chromium salt', 'S71T8B8Z6P', 'C18H12CrN3O6', 'CHROMIUM GTF', 'GTF CHROMIUM', 'chromium tris-picolinate', 'Picolinic acid/chromium salt', 'DTXCID304831', 'CHROMIUM PICOLINATE [MI]', 'Chromium, tris(2-pyridinecarboxylato-.kappa.N1,.kappa.O2)-', 'CHROMIUM PICOLINATE [VANDF]', 'BCP21370', 'Tox21_200574', 'BBL033863', 'CHROMIUM PICOLINATE [USP-RS]', 'CHROMIUM PICOLINATE [WHO-DD]', 'chromium; pyridine-2-carboxylic acid', 'STL146656', 'AKOS005720870', 'CHROMIUM TRIPICOLINATE [MART.]', 'AC-9849', 'DB11255', 'NCGC00248744-01', 'NCGC00258128-01', 'SY037125', 'CAS-14639-25-9', 'DB-042842', 'FT-0623788', 'P1347', 'Pyridine-2-carboxylic Acid Chromium(III) Salt', 'A808500', 'J-008216', 'J-803060', 'Q2329715', 'CCRIS 8310; CCRIS-8310; CCRIS8310; Chromax', 'chromium; pyridine-2-carboxylic acid;Chromium picolinate', 'Chromium (III) picolinate; Cr(Pic)3', 'picolinic acid', 'Chromium picolinate', '14639-25-9']	123.032028	0.7250899999999999	missing	mcebio	pluskal_mce_1D2_J1_id
CJHWFIUASFBCKN-ZRJUGLEFSA-N	CJHWFIUASFBCKN	COc1cc2c(cc1)C1CCC3(C)C(NCCCCCCN4C(=O)CCC4=O)CCC3C1CC2	COc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@@H](NCCCCCCN4C(=O)CCC4=O)CC[C@H]3[C@@H]1CC2	142878-12-4	['142878-12-4', 'u-73343', 'u73343', 'U 73343', 'S2C4J8704C', '1-(6-(((8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl)amino)hexyl)pyrrolidine-2,5-dione', '1-(6-(((17beta)-3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-2,5-Pyrrolidinedione', '1-[6-[((17beta)-3-Methoxyestra-1,3,5[10]-trien-17-yl)amino]hexyl]-2,5-pyrrolidinedione', 'CJHWFIUASFBCKN-ZRJUGLEFSA-N', '1-(6-((17beta-3-Methoxyestra-1,3,5(10)-triene-17-yl)amino)hexyl)-2,5-pyrrolidinedione', 'UNII-S2C4J8704C', 'SCHEMBL2678917', 'CHEMBL1628215', 'DTXSID2036740', 'BCP12871', 'MFCD00211221', 'AKOS024457993', '1-[6-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrolidine-2,5-dione', 'D87162', 'U-73343;U 73343', 'Q27894098', 'U-73343 - CAS 142878-12-4', '1-(6-(((17.BETA.)-3-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL)AMINO)HEXYL)-2,5-PYRROLIDINEDIONE', '1-(6-((17BETA-3-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL)-AMINO)HEXYL-2,5-PYRROLIDINE-DIONE', '1-(6-{[(1S,3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]amino}hexyl)pyrrolidine-2,5-dione', '2,5-PYRROLIDINEDIONE, 1-(6-(((17.BETA.)-3-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL)AMINO)HEXYL)-', '2,5-Pyrrolidinedione, 1-(6-(((17beta)-3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-', 'U-73433', '1-[6-[[(17?)-3-Methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]-2,5-pyrrolidinedione', '1-[6-([17BETA-3-METHOXYESTRA-1,3,5 (10)-TRIEN-17-YL]AMINO)HEXYL]-2,5-PYRROLIDINE-DIONE', '142878-12-4', 'U-73343', '142878-12-4']	466.319543	4.647070000000005	positive	mcebio	pluskal_mce_1D2_J1_id
VURKRJGMSKJIQX-UHFFFAOYSA-N	VURKRJGMSKJIQX	Nc1nc(=O)c2c(ncc(=O)[nH]2)[nH]1	Nc1nc(=O)c2c(ncc(=O)[nH]2)[nH]1	5979-01-1	['5979-01-1', 'Xanthopterin (hydrate)', 'Xanthopterin monohydrate', 'xanthopterin hydrate', '2-Aminopteridine-4,6(3H,5H)-dione hydrate', '2-amino-3,5-dihydropteridine-4,6-dione;hydrate', 'SCHEMBL2489021', 'DTXSID50975198', 'MFCD00151242', 's5677', 'AKOS024318883', 'AKOS025116635', 'HY-119674A', 'MS-23064', '2-aminopteridine-4,6(1H,5H)-dione hydrate', 'CS-0091064', 'T72679', '2-AMINO-4,6-DIHYDROXYPTERIDENE MONOHYDRATE', '4-Hydroxy-2-imino-1,5-dihydropteridin-6(2H)-one--water (1/1)', '5979-01-1', 'Xanthopterin (hydrate)', '5979-01-1']	179.044324	-0.4206500000000003	missing	mcebio	pluskal_mce_1D2_J1_id
XJSFLOJWULLJQS-NGVXBBESSA-N	XJSFLOJWULLJQS	COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	josamycin	"['josamycin', 'Leucomycin A3', 'Turimycin A5', 'Kitasamycin A3', 'Josamycine', '16846-24-5', 'Antibiotic yl-704 A3', 'Josamicina', 'Josamycinum', 'Josamycine [INN-French]', 'Josamycinum [INN-Latin]', 'iosalide', 'josamina', 'Josamicina [INN-Spanish]', 'Yl-704 A3', 'EN-141', 'Jomybel', 'Josacine', 'Leucomycin V 3-acetate 4b-(3-methylbutanoate)', 'Leucomycin V, 3-acetate 4(sup B)-(3-methylbutanoate)', 'HV13HFS217', 'Leucomycin V, 3-acetate 4(sup beta)-(3-methylbutanoate)', 'JM', 'CHEBI:31739', 'EN 141', 'EINECS 240-871-6', 'UNII-HV13HFS217', 'CCRIS 8511', 'NSC122223', 'Josamycin [USAN:INN:BAN:JAN]', 'Josamycin (TN)', 'Josamycin; (4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-(acetyloxy)-6-[[3,6-dideoxy-4-O-[2,6-dideoxy-3-C-methyl-4-O-(3-methylbutanoyl)-a-l-ribo-hexopyranosyl]-3-(dimethylamino)-ss-d-glucopyranosyl]oxy]-10-hydroxy-5-methoxy-9,16-dimethyl-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-2-one', 'Josamycin 10 microg/mL in Acetonitrile', 'ST075007', 'JOSAMYCIN [INN]', 'JOSAMYCIN [JAN]', 'JOSAMYCIN [MI]', 'JOSAMYCIN [USAN]', 'JOSAMYCIN [MART.]', 'JOSAMYCIN [WHO-DD]', 'Leucomycin A3 (>90%)', '[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate', 'Stereoisomer of 4-(acetyloxy)-6-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-4-O-(3-methyl-1-oxobutyl)-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl)oxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-diene-7-acetaldehyde', ""Stereoisomer of 7-(formylmethyl)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranoside 4'-acetate 4''-isovalerate"", 'SCHEMBL132829', 'Leucomycin V 3-acetate 4(beta)-(3-methylbutanoate)', 'CHEMBL224436', 'Josamycin (JP17/USAN/INN)', 'JOSAMYCIN [EP MONOGRAPH]', 'GTPL12924', 'Josamycin, >=98.0% (UV)', 'HY-B1920', 'MFCD00210320', 's4421', 'DB01321', ""Stereoisomer of 7-(formylmethyl)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranoside 4'-acetate 4'-isovalerate"", 'Josamycin 1000 microg/mL in Acetonitrile', 'CS-0013975', 'D01235', 'D81953', 'leucomycin V 3-acetate 4(B)-(3-methylbutanoate)', 'leucomycin V 3-acetate 4beta-(3-methylbutanoate)', 'Q423369', 'SR-01000883731', 'EN-141;Kitasamycin A3;Leucomycin A3;Turimycin A5', 'SR-01000883731-1', 'Josamycin, European Pharmacopoeia (EP) Reference Standard', 'LEUCOMYCIN V, 3-ACETATE 4(SUP .BETA.)-(3-METHYLBUTANOATE)', 'hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate', 'Josamycin for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate', '[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetoxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 3-methylbutanoate', '[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-', '[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate', '56689-45-3', '6-{6-[3-Acetyloxy-13-hydroxy-2-methoxy-7,14-dimethyl-6-oxa-5-oxo-16-(2-oxoethyl)cyclohexadeca-9,11-dienyloxy]-4-(dimethylamino)-5-hydroxy-2-methylperhydro-2H-pyran-3-yloxy}-4-hydroxy-2,4-dimethylperhydro-2H-pyran-3-yl 3-methylbutanoate', 'Leucomycin V, 3-acetate 4B-(3-methylbutanoate)', 'Josamycin 10 microg/mL in Acetonitrile. Short expiry date due to chemical nature of component(s)', 'josamycin', 'Josamycin', '16846-24-5']"	827.466721	3.013400000000005	both	mcebio	pluskal_mce_1D2_J1_id
SBNKFTQSBPKMBZ-UHFFFAOYSA-N	SBNKFTQSBPKMBZ	CCOc1ccccc1C(N)=O	CCOc1ccccc1C(N)=O	2-ETHOXYBENZAMIDE	['2-ETHOXYBENZAMIDE', 'ethenzamide', '938-73-8', 'o-Ethoxybenzamide', 'Benzamide, 2-ethoxy-', 'Etenzamide', 'Ethbenzamide', 'Ethenzamid', 'Ethosalicyl', 'Lucamide', 'Pirosolvina', 'Etamide', 'Etosalicil', 'Etosalicyl', 'Katagrippe', 'Protopyrin', 'Trancalgyl', 'Anovigam', 'Etocil', 'Eusal', 'Benzamide, o-ethoxy-', 'Ethoxybenzamide', 'NSC 28787', 'H.P. 209', 'MFCD00007977', 'NSC-28787', 'L929ZCK4BF', 'DTXSID4020581', 'J3.352I', 'NCGC00091616-01', 'Ethenzamide 100 microg/mL in Acetonitrile', 'DTXCID40581', 'Etenzamide [DCIT]', 'Etenzamida', 'Ethenzamidum', 'Etenzamida [INN-Spanish]', 'Ethenzamidum [INN-Latin]', '2-Eethoxybenzamide', 'CAS-938-73-8', 'CCRIS 9124', 'EINECS 213-346-4', 'UNII-L929ZCK4BF', 'BRN 2208582', 'Ethanzamide', 'Ethenzamide [INN:BAN:JAN]', 'Orthoethoxybenzamide', 'Ethenzamide (TN)', '2-Ethoxybenzoylamide', 'ETHENZAMIDE [MI]', 'ETHENZAMIDE [INN]', 'ETHENZAMIDE [JAN]', '2-Ethoxybenzamide, 97%', 'WLN: ZVR BO2', 'Ethenzamide (JP17/INN)', 'ETHENZAMIDE [MART.]', 'SCHEMBL25624', 'ETHENZAMIDE [WHO-DD]', '4-10-00-00175 (Beilstein Handbook Reference)', 'MLS002302987', 'CHEMBL1483877', 'CHEBI:31564', 'HMS3039J16', 'Ethenzamide 1.0 mg/ml in Methanol', 'HY-B1428', 'NSC28787', 'Tox21_111156', 'Tox21_200025', 's4524', 'STK105005', 'AKOS003280312', 'Tox21_111156_1', 'CCG-213844', 'CS-4916', 'DB13544', 'KS-5320', 'NCGC00091616-02', 'NCGC00091616-03', 'NCGC00257579-01', 'AC-11991', 'SMR001307304', 'SY015492', 'DB-057442', 'DB-370072', 'E0222', 'NS00002670', 'D01466', 'D70657', 'AB01010349_03', 'EN300-6492973', 'A844727', 'Q553324', 'SR-01000877236', 'Q-201075', 'SR-01000877236-2', 'Z54953371', 'InChI=1/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11', 'FT-0612206', '2-ETHOXYBENZAMIDE', '2-Ethoxybenzamide', '938-73-8']	165.078979	0.66708	positive	mcebio	pluskal_mce_1D2_J1_id
JUVIOZPCNVVQFO-HBGVWJBISA-N	JUVIOZPCNVVQFO	C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1	C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	rotenone	"['rotenone', '83-79-4', 'Dactinol', 'Paraderil', 'Barbasco', 'Tubatoxin', '(-)-Rotenone', '(-)-cis-Rotenone', 'Derrin', 'Derris', 'Nicouline', 'Rotocide', 'Ronone', 'Rotenon', 'Canex', 'Deril', 'Liquid Derris', 'Cube-Pulver', 'Dri-Kil', 'Rotessenol', 'Noxfire', 'Rotefive', 'Rotefour', 'Rotenox', 'Cubor', 'Extrax', 'Haiari', 'Mexide', 'Chem-Mite', 'Cenol garden dust', 'Curex flea duster', 'Tubotoxin', 'Gerane', 'Prentox', 'Ro-Ko', 'Synpren', 'Derris (insecticide)', 'Pb-nox', 'Rotenox 5EC', ""5'-beta-Rotenone"", 'Green Cross Warble Powder', 'Caswell No. 725', 'Rotenone, dehydro', 'Foliafume E.C.', 'ENT 133', 'Rotenone, commercial', 'CCRIS 895', 'HSDB 1762', 'NCI-C55210', 'EPA Pesticide Chemical Code 071003', 'AI3-00133', 'C23H22O6', 'NSC26258', 'Rotenona', 'Derris resins', 'MLS000738056', 'CHEMBL429023', '1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-(1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one', 'DTXSID6021248', 'CHEBI:28201', ""5'beta-Rotenone"", '03L9OT429T', 'Rotacide E.C.', 'CUBE', 'NSC-26258', '(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-alpha-isopropenyl-8,9-dimethoxy-', '(12aS,6aS,2R)-8,9-dimethoxy-2-(1-methylvinyl)-1,2-dihydrochromano[3,4-b]furano [2,3-h]chroman-6-one', '(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one', '(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one', '(2R-(2alpha,6aalpha,12aalpha))-1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)(1)benzopyrano(3,4-b)furo(2,3-h)benzopyran-6(6aH)-one', '1,2,12,12aalpha-Tetrahydro-2a-isopropenyl-8,9-dimethoxy(1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one', 'NCGC00017358-05', 'Nekoe', '(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, (2R-(2alpha,6aalpha,12aalpha))-', '(2R,6aS,12aS)-1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one', '(2R,6aS,12aS)-1,2,6,6a,12,12a-hexahydro-2-isopropenyl-8,9-dimethoxychromeno(3,4-b)furo(2,3-h)chromen-6-one', '[2R-(2alpha,6aalpha,12aalpha)]-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one', 'Rotenona [Spanish]', 'DTXCID901248', 'Rotenone [BSI:ISO]', 'Protax', 'MFCD09025614', ""5'.beta.-Rotenone"", 'CAS-83-79-4', '(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aS,12aS)-', '(2R,6aS,12aS)-1,2,6,6a,12,12a- hexahydro-2-isopropenyl-8,9- dimethoxychromeno[3,4-b] furo(2,3-h)chromen-6-one', '(2R,6aS,12aS)-1,2,6,6a,12,12a-hexahydro-2-isopropenyl-8,9-dimethoxychromeno[3,4-b]furo[2,3-h]chromen-6-one', '(2R,6aS,12aS)-2-isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one', ""(2R,6aS,12aS)-8,9-Dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one"", '[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aS,12aS)-', 'SR-01000076110', 'EINECS 201-501-9', 'NSC 26258', 'Rotenoid', 'Roteonone', 'UNII-03L9OT429T', 'WLN: T G5 D6 B666 CV HO MO POT&TT&J IY1&U1 SO1 TO1', ""5''beta-rotenone"", ""5'b-Rotenone"", 'Rotocide E.C.', '(1)Benzopyrano[3,3-h](1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-.alpha.-iospropenyl-8,9-dimethoxy-', '[1]Benzopyrano[3,3-h][1]benzopyran-6(6a.alpha.H)-one, 1,2,12,12a.alpha.-tetrahydro-2.alpha.-isopropenyl-8,9-dimethoxy-', '[1]Benzopyrano[3,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, [2R-(2.alpha.,6a.alpha.,12a.alpha.)]-', '[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, [2R-(2alpha,6aalpha,12aalpha)]-', 'Derris, JMAF', 'Prestwick_542', 'Rotenone (7CI)', 'Rotenone, >=95%', 'Spectrum_000065', 'ROTENONE [HSDB]', 'ROTENONE [ISO]', 'ROTENONE [MI]', 'Spectrum2_000457', 'Spectrum3_000158', 'Spectrum4_001638', 'Spectrum5_000455', 'ROTENONE [MART.]', 'Lopac0_001112', 'SCHEMBL42253', 'BSPBio_001896', 'isopropenyl(dimethoxy)[?]one', 'KBioGR_002075', 'KBioSS_000465', 'SPECTRUM200013', '(2R-(6aalpha,12aalpha)-1,2-Dihydro-2-isopropenyl-8,9-dimethoxychromano(3,4-b)furo(2,3-h)chroman-6-on', 'DivK1c_000947', 'ROTENONE [GREEN BOOK]', 'SPBio_000534', 'HMS502P09', 'KBio1_000947', 'KBio2_000465', 'KBio2_003033', 'KBio2_005601', 'KBio3_001116', 'inhibits NADH2 oxidation to NAD', 'NSC8505', 'NINDS_000947', 'HMS3263O06', 'BCP07278', 'HY-B1756', 'NSC-8505', 'TNP00301', 'Tox21_110819', 'Tox21_201904', 'Tox21_300695', 'Tox21_501112', 'BDBM50135527', 'CCG-39886', 'HB5398', 'LMPK12060007', 'AKOS004910398', 'Tox21_110819_1', 'CS-6067', 'DB11457', 'LP01112', 'SDCCGMLS-0066415.P001', 'SDCCGSBI-0051081.P003', 'IDI1_000947', 'Rotenone 100 microg/mL in Acetonitrile', 'NCGC00017358-01', 'NCGC00017358-02', 'NCGC00017358-03', 'NCGC00017358-04', 'NCGC00017358-06', 'NCGC00017358-07', 'NCGC00017358-08', 'NCGC00017358-09', 'NCGC00017358-10', 'NCGC00017358-11', 'NCGC00017358-14', 'NCGC00017358-15', 'NCGC00017358-22', 'NCGC00094382-01', 'NCGC00094382-02', 'NCGC00094382-03', 'NCGC00094382-04', 'NCGC00094382-05', 'NCGC00254603-01', 'NCGC00259453-01', 'NCGC00261797-01', 'AC-31290', 'AS-10183', 'NCI60_002093', 'SMR000393729', 'EU-0101112', 'NS00007117', 'R0090', 'Rotenone, PESTANAL(R), analytical standard', 'C07593', 'R 8875', 'Q412388', 'SR-01000076110-2', 'SR-01000076110-5', 'SR-01000076110-6', 'W-104134', 'BRD-K08316444-001-01-9', 'BRD-K08316444-001-05-0', '(2R,6AS,12AS)-1,2,12,12A-TETRAHYDRO-8,9-DIMETHOXY-2-(1-METHYLETHENYL)(1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6AH)-ONE', '(2R-(6aalpha,12aalpha)-1,2-Dihydro-2-isopropenyl-8,9-dimethoxychromano(3,4-b)furo(2,3-h)chroman-6-one', '[1]Benzopyrano[3,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-.alpha.-isopropenyl-8,9-dimethoxy-', '[1]Benzopyrano[3,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-isopropenyl-8,9-dimethoxy-', '[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aalphaH)-one, 1,2,12,12aalpha-tetrahydro-2alpha-isopropenyl-8,9-dimethoxy- (8CI)', '[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aS,12aS)- (9CI)', '1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 9CI', 'Tubatoxin 1,2,12,12a,-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-[1]benzopyrano[3,4-b]furo[2,3-h][1]-benzopyran-6(6aH)-one', 'rotenone', 'Rotenone', '83-79-4']"	394.141638	1.2271199999999998	positive	mcebio	pluskal_mce_1D2_J2_id
CHNUNORXWHYHNE-UHFFFAOYSA-N	CHNUNORXWHYHNE	CC(C)Oc1c(Cl)cc(Cl)c(-n2nc(C(C)(C)C)oc2=O)c1	CC(C)Oc1c(Cl)cc(Cl)c(-n2nc(C(C)(C)C)oc2=O)c1	OXADIAZON	['OXADIAZON', '19666-30-9', 'Ronstar', 'Oxadiazone', 'Oxydiazon', 'RP 17623', '5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one', '5-(tert-Butyl)-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one', 'G 315', '5-tert-Butyl-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one', 'C6U0E0YTP6', 'DTXSID3024239', 'CHEBI:81786', '2-tert-Butyl-4-(2,4-dichloro-5-isopropyloxyphenyl)-1,3,4-oxadiazolin-5-one', '1,3,4-Oxazol-2(3H)-one, 3-(2,4-dichloro-5-(1-methylethoxy)phenyl)-5-(1,1-dimethylethyl)-', '3-[2,4-Dichloro-5-(1-methylethoxy)phenyl]-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one', 'Oxadiazon 10 microg/mL in Cyclohexane', 'Oxadiazon 10 microg/mL in Acetonitrile', 'Oxadiazon 100 microg/mL in Cyclohexane', '1,3,4-Oxadiazol-2(3H)-one, 3-[2,4-dichloro-5-(1-methylethoxy)phenyl]-5-(1,1-dimethylethyl)-', '3-(2,4-Dichloro-5-(1-methylethoxy)phenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one', 'DTXCID304239', 'Caswell No. 624A', 'Oxadiazon [ISO]', '1,3,4-Oxadiazol-2(3H)-one, 3-(2,4-dichloro-5-(1-methylethoxy)phenyl)-5-(1,1-dimethylethyl)-', 'Oxadiazon [ANSI:BSI:ISO]', 'CAS-19666-30-9', 'HSDB 6936', 'EINECS 243-215-7', 'UNII-C6U0E0YTP6', 'EPA Pesticide Chemical Code 109001', 'BRN 0558070', 'Scotts OH I', 'Ronstar 50W', 'Oxadiazon in Acetone', 'OXADIAZON [MI]', 'OXADIAZON [HSDB]', 'Ronstar 2G (Salt/Mix)', '2-tert-Butyl-4-(2,4-dichloro-5-isopropoxyphenyl)-delta(sup 2)-1,3,4-oxadiazolin-5-one', '3-(2,4-Dichloro-5-isopropyloxy-phenyl)-delta(sup 4)-5-(tert-butyl)-1,3,4-oxadiazoline-2-one', 'SCHEMBL38813', 'CHEMBL1080648', 'CHNUNORXWHYHNE-UHFFFAOYSA-', 'GLXC-25524', 'HY-B1880', 'Tox21_201877', 'Tox21_300668', 'BDBM50359941', 'MFCD00128056', 'AKOS015917677', 'CS-5211', 'DS-6328', '2-tert-Butyl-4-(2,4-dichloro-5-isopropoxyphenyl)-delta2-1,3,4-oxadiazolin-5-one', '2-tert-Butyl-4-(2,4-dichloro-5-isopropoxyphenyl)-delta2-1,3,4-oxadiazoline-5-one', 'delta(sup 2)-1,3,4-Oxadiazolin-5-one, 2-tert-butyl-4-(2,4-dichloro-5-isopropyloxyphenyl)-', 's10397', 'NCGC00163727-01', 'NCGC00163727-02', 'NCGC00163727-03', 'NCGC00163727-04', 'NCGC00163727-05', 'NCGC00254576-01', 'NCGC00259426-01', '17623 RP', 'AC-12699', 'RP-17623', 'DB-044937', 'RP 17,623', 'NS00008448', 'Oxadiazon, PESTANAL(R), analytical standard', 'C18496', 'A880083', 'J-012715', 'Q1691365', '3-(2,4-Dichloro-5-isopropyloxyphenyl)-5-tert-butyl-1,3,4-oxadiazol-2-one', '5-t-butyl-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazolin-2-one', '.DELTA.2-1,3,4-Oxadiazolin-5-one, 2-tert-butyl-4-(2,4-dichloro-5-isopropoxyphenyl)-', '.DELTA.2-1,3,4-Oxadiazolin-5-one, 2-tert-butyl-4-(2,4-dichloro-5-isopropyloxyphenyl)-', '3-(2,4-Dichloro-5-isopropyloxy-phenyl)-.delta.4-5-(tert-butyl)-1,3,4-oxadiazoline-2-one', '5-tert-Butyl-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one #', '3-[2,4-dichloro-5-(1-methyl ethoxy)phenyl]-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one', 'InChI=1/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3', 'S6Z', 'FT-0630462', 'OXADIAZON', 'Oxadiazon', '19666-30-9']	344.069448	4.409760000000004	missing	mcebio	pluskal_mce_1D2_J2_id
PHIQHXFUZVPYII-UHFFFAOYSA-O	PHIQHXFUZVPYII	C[N+](C)(C)CC(O)CC(=O)O	C[N+](C)(C)CC(O)CC(=O)O	Carnitine	['Carnitine', 'carnitinium', 'CHEBI:3424', 'Carnitina', '3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium', 'Carnitinum [INN-Latin]', 'Carnitina [INN-Spanish]', 'DL-CARNITINE HCL', '461-06-3', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt', '3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride', 'gamma-Trimethyl-hydroxybutyrobetaine', '3-hydroxy-4-trimethylammoniobutanoate', 'Entomin', '(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt', 'Spectrum_000067', 'Spectrum2_000009', 'Spectrum3_000576', 'Spectrum4_000388', 'Spectrum5_001473', 'bmse000074', 'bmse000949', 'BSPBio_001992', 'KBioGR_000915', 'KBioSS_000467', 'DivK1c_000470', 'SCHEMBL374454', 'SPBio_000017', 'CHEMBL1620698', 'KBio1_000470', 'KBio2_000467', 'KBio2_003035', 'KBio2_005603', 'KBio3_001492', 'NINDS_000470', 's5937', 'STL426849', 'AKOS015960448', 'SDCCGMLS-0066567.P001', 'IDI1_000470', 'NCGC00178874-01', 'NCGC00178874-03', 'SBI-0051562.P002', '3-hydroxy-4-(trimethylammonio)butanoic acid', 'NS00101168', 'NS00124347', 'C00487', 'AB00053811_07', 'AB00053811_08', 'Q27106070', '461-05-2', '3-Hydroxy-4-(trimethylaminio)butanoate', 'D-RIBULOSEO-NITROPHENYL-HYDRAZONE', 'Trimethyl(2-hydroxy-3-carboxypropyl)aminium', '(±)-Carnitine (chloride)', 'DL-Carnitine chloride', 'Carnitine', '(±)-Carnitine (chloride)', '461-05-2']	162.11247	-0.4718000000000007	positive	mcebio	pluskal_mce_1D2_J2_id
FAOZLTXFLGPHNG-KNAQIMQKSA-N	FAOZLTXFLGPHNG	CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	fluorometholone	['fluorometholone', '426-13-1', 'Oxylone', 'Fluormetholone', 'Flumetholon', 'Fluor-Op', 'Cortilet', 'Delmeson', 'Trilcin', 'Fluoromethalone', 'FML Liquifilm', 'FML Forte', 'Fluormetholonum', 'Fluorometolona', 'Fluorometholonum', 'Fluorometolone', 'NSC 33001', 'Fluormetholon', 'FML', 'Fluorometholonum [INN-Latin]', 'Fluorometolona [INN-Spanish]', 'Fluorometholon', 'U 8614', 'CHEBI:31625', 'component of Neo-Oxylone', '9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione', 'UNII-SV0CSG527L', 'EINECS 207-041-5', 'SV0CSG527L', 'NSC-33001', 'DTXSID7047435', 'AI3-52813', 'NSC33001', '(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'Fluorometholone (Standard)', '9-Fluoro-11-beta,17-dihydroxy-6-alpha-methylpregna-1,4-diene-3,20-dione', 'MLS000069537', 'MLS001076157', 'DTXCID5027435', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17-dihydroxy-6-alpha-methyl-', 'Fluorometholone [USP:INN:BAN:JAN]', 'MFCD00056461', 'FML-S COMPONENT FLUOROMETHOLONE', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6alpha,11beta)-', 'FLUOROMETHOLONE COMPONENT OF FML-S', 'SMR000058598', '9-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione', 'Fluorometolone [DCIT]', 'Neo-Oxylone', '11beta,17alpha-Dihydroxy-9-fluoro-6-methyl-1,4-pregnadiene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17-dihydroxy-6alpha-methyl-', 'FML-S Liquifilm', 'FML S.O.P.', 'Fluorometholonum (INN-Latin)', 'Fluorometolona (INN-Spanish)', 'FLUOROMETHOLONE (MART.)', 'FLUOROMETHOLONE [MART.]', 'FLUOROMETHOLONE (USP-RS)', 'FLUOROMETHOLONE [USP-RS]', 'Fluorometholone (USP:INN:BAN:JAN)', 'FLUOROMETHOLONE (USP MONOGRAPH)', 'FLUOROMETHOLONE [USP MONOGRAPH]', '(6alpha,11beta)-9-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Oxylone (TN)', 'Fluor-op (TN)', 'Fml (TN)', 'NCGC00016442-01', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-14,17-dihydroxy-2,8,15-trimethyltetracyclo(8.7.0.02,7.011,15)heptadeca-3,6-dien-5-one', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-14,17-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one', 'CAS-426-13-1', 'Prestwick_227', 'Opera_ID_341', 'Prestwick0_000718', 'Prestwick1_000718', 'Prestwick2_000718', 'Prestwick3_000718', 'F0414', 'Fluorometholone, >=98%', 'SCHEMBL5051', 'FLUOROMETHOLONE [MI]', 'BSPBio_000935', 'FLUOROMETHOLONE [INN]', 'FLUOROMETHOLONE [JAN]', 'SPBio_002856', 'FLUOROMETHOLONE [VANDF]', 'BPBio1_001029', 'GTPL7079', 'CHEMBL1200600', 'FLUOROMETHOLONE [WHO-DD]', 'HY-B1893R', 'C05AA06', 'D07AB06', 'D07XB04', 'D10AA01', 'S01BA07', 'S01CB05', 'FAOZLTXFLGPHNG-KNAQIMQKSA-N', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11.beta.,17-dihydroxy-6.alpha.-methyl-', 'Fluorometholone (JP17/USP/INN)', 'HMS1570O17', 'HMS2097O17', 'HMS2234F16', 'HMS3714O17', 'HY-B1893', 'Tox21_110440', 'Tox21_302593', 'BDBM50103631', 'FLUOROMETHOLONE [ORANGE BOOK]', 's5486', 'AKOS015895108', 'Tox21_110440_1', 'AC-3520', 'CCG-220718', 'DB00324', 'NCGC00021575-03', 'NCGC00021575-05', 'NCGC00256631-01', 'AS-12363', 'NCI60_002886', 'CS-0013955', 'CS-0694990', 'NS00007682', 'Progesterone, 17-dihydroxy-6.alpha.-methyl-', 'D01367', 'EN300-24430753', 'Q607349', 'SR-01000003019', 'SR-01000003019-2', 'BRD-K64862097-001-03-9', 'BRD-K64862097-001-12-0', 'Fluorometholone, British Pharmacopoeia (BP) Reference Standard', 'Fluorometholone, United States Pharmacopeia (USP) Reference Standard', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17-dihydroxy-6.alpha.-methyl-', 'Progesterone, 1-dehydro-9-fluoro-11.beta., 17-dihydroxy-6.alpha.-methyl-', 'Pregna-1,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6I+/-,11I(2))-', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-14,17-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '(1R,3aS,3bS,5S,9aS,9bR,10S,11aS)-1-acetyl-9b-fluoro-1,10-dihydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', 'Pregna-1, 4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6.alpha., 11.beta.)-', 'fluorometholone', 'Fluorometholone', '426-13-1']	376.204988	2.923300000000001	both	mcebio	pluskal_mce_1D2_J2_id
BJQHLKABXJIVAM-UHFFFAOYSA-N	BJQHLKABXJIVAM	CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC	CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC	Bis(2-ethylhexyl) phthalate	['Bis(2-ethylhexyl) phthalate', '117-81-7', 'DEHP', 'Di(2-ethylhexyl)phthalate', 'Di(2-ethylhexyl) phthalate', 'BIS(2-ETHYLHEXYL)PHTHALATE', 'Diethylhexyl phthalate', '2-Ethylhexyl phthalate', 'Di-sec-octyl phthalate', 'Octyl phthalate', 'Di-2-ethylhexyl phthalate', 'Fleximel', 'Etalon', 'Octoil', 'Ethylhexyl phthalate', 'Palatinol AH', 'Vestinol AH', 'Bisoflex DOP', 'Kodaflex DOP', 'Staflex DOP', 'Truflex DOP', 'Flexol DOP', 'Vinicizer 80', 'Bisoflex 81', 'Eviplast 80', 'Eviplast 81', 'Hercoflex 260', 'RC plasticizer DOP', 'Compound 889', 'Witcizer 312', 'Platinol dop', 'Nuoplaz dop', 'Platinol ah', 'Hatcol dop', 'Reomol dop', 'Pittsburgh PX-138', 'Sansocizer DOP', 'Ergoplast FDO', 'Monocizer DOP', 'Plasthall DOP', 'Flexol plasticizer DOP', 'Mollan O', 'Jayflex DOP', 'Sicol 150', 'Ergoplast FDO-S', 'Di(2-ethylhexyl)orthophthalate', 'Dioctylphthalate', 'Good-rite gp 264', 'Reomol D 79P', 'Di(ethylhexyl) phthalate', 'Bis(ethylhexyl) phthalate', 'Rcra waste number U028', 'Bis(2-ethylhexyl) benzene-1,2-dicarboxylate', 'Phthalic acid dioctyl ester', 'NCI-C52733', 'Di(2-ethylhexyl) o-phthalate', 'Phthalic acid di(2-ethylhexyl) ester', '1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester', 'Bis(2-ethylhexyl) 1,2-benzenedicarboxylate', 'DOP', 'Bis(2-ethylhexyl) o-phthalate', 'Phthalic acid, bis(2-ethylhexyl) ester', 'DTXSID5020607', 'CHEBI:17747', 'Phthalic Acid Bis(2-ethylhexyl) Ester', '1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester', 'Bis-(2-ethylhexyl)ester kyseliny ftalove', '352431-42-6', 'C42K0PH13C', '50885-87-5', '8033-53-2', 'BIS(2-ETHYLHEXYL) PHTHALATE-D38', 'Bis(2-ethylhexyl)Phthalate-13C6', 'Bis-(2-ethylhexyl)ester kyseliny ftalove [Czech]', 'Di-(2-ethylhexyl) phthalate', 'NSC-17069', 'Phthalic acid bis(2-ethylhexyl ester)', 'Phthalic acid, bis-2-ethylhexyl ester', 'NCGC00091499-05', 'Sconamoll DOP', 'Diacizer DOP', 'Kodaflex DEHP', '15495-94-0', 'Etalon (plasticizer)', 'Sansocizer R 8000', 'Caswell No. 392K', '1,2-Benzenedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester', 'Behp', 'Di-2-ethylhexylphthalate', 'Diplast O; ESBO-D 82; Ergoplast FDO; Ergoplast FDO-S; Etalon', 'BIS-(2-ETHYLHEXYL) PHTHALATE', 'DOF [Russian plasticizer]', 'SMR000777878', 'CCRIS 237', 'Ethyl hexyl phthalate', 'HSDB 339', 'Di(2-ethylhexyl) orthophthalate', 'Bis-(2-ethylhexyl)ester kyseliny ftalove (czech)', 'EINECS 204-211-0', 'NSC 17069', 'RCRA waste no. U028', 'Union carbide flexol 380', 'Benzenedicarboxylic acid, bis(2-ethylhexyl) ester', 'EPA Pesticide Chemical Code 295200', 'BRN 1890696', 'UNII-C42K0PH13C', 'AI3-04273', 'DAF 68', 'Palatinol DOP', 'Diethylhexylphthalate; Bis-(2-ethylhexyl) Phthalate; Plastic additive 01; DEHP', 'Merrol DOP', 'Palatinol AH-L', 'Hatco DOP', 'Vinycizer 80', 'Di(2-ethylhexyl)phthalate (DEHP)', 'MFCD00009493', 'Corflex 400', 'Dioctyl phthalate, 99%', '1, bis(ethylhexyl) ester', 'DEHP [MI]', 'Epitope ID:140107', 'EC 204-211-0', 'WLN: 8OVR BVO8', 'Di(2-Ethylhexyl phthalate)', 'PLASTIC ADDITIVE 14', 'SCHEMBL20271', 'DIOCTYLPHTHALATE [II]', '14C -DEHP', '82208-43-3', 'MLS001333173', 'MLS001333174', 'MLS002454397', 'DTXCID70607', 'Diethylhexylphthalate (Bis-(2-ethylhexyl) Phthalate)', 'Dioctyl phthalate, >=99.5%', '1,2-Benzenedicarboxylic acid, bis-(1-ethylhexyl) ester', 'Bis(2-ethylhexyl) phthalate 100 microg/mL in Methanol', 'Bis(2-ethylhexyl) phthalate 5000 microg/mL in Methanol', 'CHEMBL1242017', 'SCHEMBL21733281', 'HMS2233C15', 'HMS3374J09', 'AMY40790', 'HY-B1945', 'NSC17069', 'Tox21_400084', 'Bis(2-ethylhexyl)ester phthalic acid', 'DIETHYLHEXYL PHTHALATE [INCI]', 'Phthalic acid, bis-2-ethylhexyl ester 10 microg/mL in Cyclohexane', 's3360', 'BIS(2-ETHYLHEXYL PHTHALATE)-', 'AKOS024318875', 'PLASTIC ADDITIVE 14 [USP-RS]', 'NCGC00091499-01', 'NCGC00091499-02', 'NCGC00091499-04', 'NCGC00091499-06', 'NCGC00091499-07', 'CAS-117-81-7', 'DI(2-ETHYLHEXYL)PHTHALATE [IARC]', 'BIS(2-ETHYLHEXYL)PHTHALATE [HSDB]', 'DB-208351', 'Bis(2-ethylhexyl) 1, 2-benzenedicarboxylate', 'CS-0014050', 'NS00010909', 'P0297', 'WLN: 4Y2 & 1OVR BVO1Y4 & 2', 'EN300-93410', 'Bis(2-ethylhexyl) phthalate, Selectophore(TM)', 'C03690', 'G60886', '1,2-bis(2-ethylhexyl) benzene-1,2-dicarboxylate', 'A937603', 'Q418492', '1,2-Benzenedicarboxylic acid bis-(1-ethylhexyl) ester', 'benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester', 'BRD-A89471977-001-05-2', 'F0001-0292', 'Z1267670415', 'Bis(2-ethylhexyl) phthalate, SAJ first grade, >=98.0%', 'Bis(2-ethylhexyl) phthalate, PESTANAL(R), analytical standard', 'Plastic additive 01, European Pharmacopoeia (EP) Reference Standard', 'Bis(2-ethylhexyl) phthalate, certified reference material, TraceCERT(R)', 'Plastic additive 14, United States Pharmacopeia (USP) Reference Standard', '1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester, labeled with carbon-14', 'InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H', 'Bis(2-ethylhexyl) phthalate-[13C6]', 'FT-0624576', 'FT-0663286', 'Bis(2-ethylhexyl) phthalate; Ergoplast FDO; ESBO-D 82', 'Bis(2-ethylhexyl) phthalate', 'DEHP', '117-81-7']	390.27701	6.323580000000008	missing	mcebio	pluskal_mce_1D2_J2_id
ACTRVOBWPAIOHC-XIXRPRMCSA-N	ACTRVOBWPAIOHC	O=C(O)C(S)C(S)C(=O)O	O=C(O)[C@@H](S)[C@@H](S)C(=O)O	Succimer	['Succimer', '304-55-2', 'meso-2,3-Dimercaptosuccinic acid', 'Dim-sa', 'meso-Dimercaptosuccinic acid', '(2R,3S)-rel-2,3-Dimercaptosuccinic acid', 'DMSA', 'Chemet', 'Succimero', 'Succimerum', 'Butanedioic acid, 2,3-dimercapto-, (2R,3S)-rel-', 'DMS-A', 'Ro 1-7977', '(R*,S*)-2,3-Dimercaptobutanedioic acid', 'HSDB 6783', 'Succimerum [INN-Latin]', 'Succimero [INN-Spanish]', 'EINECS 206-155-2', 'UNII-DX1U2629QE', 'Butanedioic acid, 2,3-dimercapto-, (R*,S*)-', 'BRN 1725150', 'DX1U2629QE', 'Succinic acid, 2,3-dimercapto-, meso-', 'CHEBI:63623', 'meso-2,3-Dimercaptobernsteinsaeure', '(2R,3S)-2,3-disulfanylsuccinic acid', 'DTXSID1023601', 'meso-2,3-Dimercaptosuccinic acid;', 'MFCD00064799', 'SUCCIMER (II)', 'SUCCIMER [II]', 'Succimerum (INN-Latin)', '2,3-DIMERCAPTOSUCCINIC ACID, MESO-', 'Succimero (INN-Spanish)', 'SUCCIMER (MART.)', 'SUCCIMER [MART.]', '(2R,3S)-2,3-dimercaptosuccinic acid', 'Succimer [USAN:INN:BAN]', 'Dimercaptosuccinic acid;DMSA', '3-03-00-01033 (Beilstein Handbook Reference)', 'meso Dimercaptosuccinic Acid', 'Acid, meso-Dimercaptosuccinic', '(2S,3R)-2,3-bis(sulfanyl)butanedioic acid', 'Chemet (TN)', 'dimercaptosuccinic-acid', 'SUCCIMER [HSDB]', 'SUCCIMER [USAN]', 'Succimer (USAN/INN)', 'SUCCIMER [INN]', 'SUCCIMER [MI]', 'SUCCIMER [VANDF]', '(2R,3S)-rel-2,3-Dimercaptobutanedioic acid', 'SUCCIMER [WHO-DD]', 'SCHEMBL14941', 'SPECTRUM1505007', 'SUCCIMER [ORANGE BOOK]', 'Butanedioic Acid, 2,3-Dimercapto-, (R*,S*)-Isomer', 'DTXCID903601', 'CHEMBL1201073', '2,3-bis-sulfanylbutanedioic acid', 'V09CA02', 'ACTRVOBWPAIOHC-XIXRPRMCSA-N', 'meso-2,3-Dimercaptobernsteinsaure', 'HY-B1768', 'Meso 2, 3-Dimercaptosuccinic Acid', 's4692', 'AKOS015892684', 'AC-1366', 'CCG-214189', 'DB00566', 'DS-7410', '(2R,3S)-2,3-disulfanylbutanedioic acid', 'DMSA (Meso-2,3-dimercaptosuccinic acid)', 'meso-2,3-Dimercaptosuccinic acid, ~98%', 'CS-0013797', 'D1722', 'C07598', 'D00572', 'EN300-1720731', 'A820382', 'Q423814', 'Q-201748', 'BRD-K88701661-001-01-1', 'Z1255431202', 'Dimercaptosuccinic acid', 'A17093', 'Dimercaptosuccinic acid; DMSA', 'Succimer', 'Succimer', '304-55-2']	181.970751	-0.2476000000000001	missing	mcebio	pluskal_mce_1D2_J2_id
JQSAYKKFZOSZGJ-UHFFFAOYSA-N	JQSAYKKFZOSZGJ	COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1	COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1	lomerizine	['lomerizine', '101477-55-8', 'Lomerizine [INN]', '1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine', 'DEE37CY4VO', 'CHEMBL29188', 'Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-', '1-(Bis(p-fluorophenyl)-methyl)-4-(2,3,4-trimethoxybenzyl)piperazine', 'Terranas', '1-(Bis(p-fluorophenyl)methyl)-4-(2,3,4-trimethoxybenzyl)piperazine', 'NCGC00164543-01', 'UNII-DEE37CY4VO', 'iomerizine', 'Lomerazine', '1-(2,3,4-trimethoxybenzyl)-4-(bis(4-fluorophenyl)methyl)piperazine', '1-(2,3,4-trimethoxybenzyl)-4-[bis(4-fluorophenyl)methyl]piperazine', 'LOMERIZINE [MI]', 'LOMERIZINE [WHO-DD]', 'Oprea1_445487', 'SCHEMBL79390', 'DTXSID6048387', 'CHEBI:94682', 'JQSAYKKFZOSZGJ-UHFFFAOYSA-N', 'HMS2090A21', 'HMS3264O04', 'BDBM50095765', 'DL-244', 'AKOS015895327', 'AT37184', 'CCG-213815', 'DB14065', 'NCGC00164543-04', 'NS00071599', 'AB00003587-01', 'AB00003587-09', 'AB00003587-11', 'AB00003587_12', 'AB00003587_13', 'A800395', 'EN300-18414867', 'SR-01000763880', 'J-000408', 'Q6669453', 'SR-01000763880-3', 'Z164035568', '1-(bis(4-fluorophenyl)methyl)-4-(2,3,4-trimethoxybenzyl)piperazine', '1-[Bis-(4-fluoro-phenyl)-methyl]-4-(2,3,4-trimethoxy-benzyl)-piperazine(Lomerizine)', 'FT-0631014', '101477-54-7', 'Lomerizine dihydrochloride', 'Lomerizine hydrochloride', 'Lomerizine HCl', 'KB-2796', 'LOMERIZINE 2HCL', '1-(bis(4-fluorophenyl)methyl)-4-(2,3,4-trimethoxybenzyl)piperazine dihydrochloride', '1-[BIS(4-FLUOROPHENYL)METHYL]-4-(2,3,4-TRIMETHOXYBENZYL)PIPERAZINE DIHYDROCHLORIDE', '1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride', '3W473D5LIY', 'DTXSID1046427', '1-(Bis(4-fluorophenyl)methyl)-4-((2,3,4-trimethoxyphenyl)methyl)piperazine dihydrochloride', '1-(2,3,4-Trimethoxybenzyl)-4-(bis(4-fluorophenyl)methyl)piperazine dihydrochloride', 'Lomerizine hydrochloride (JAN)', 'DTXCID9026427', 'LOMERIZINE HYDROCHLORIDE [JAN]', 'KB 2796', 'CAS-101477-54-7', 'UNII-3W473D5LIY', 'Migsis', '1-(2,3,4-trimethoxybenzyl)-4-[bis(4-fluorophenyl)methyl]piperazine dihydrochloride', 'Terranas (TN)', 'MFCD01703867', 'Lomerizine Hydrochlortde', 'SCHEMBL1153647', 'CHEMBL2356978', 'HY-B0768A', 'Lomerizine Dihydrochloride, 98%', 'BCP12061', 'Tox21_112172', 'DE-090', 's4084', 'AKOS015900365', 'Tox21_112172_1', 'AC-2040', 'CCG-269965', 'LOMERIZINE DIHYDROCHLORIDE [MI]', 'LOMERIZINE HYDROCHLORIDE [MART.]', 'LOMERIZINE HYDROCHLORIDE [WHO-DD]', 'NCGC00164543-02', 'AS-74676', 'Piperazine, 1-(bis(4-fluorophenyl)methyl)-4-((2,3,4-trimethoxyphenyl)methyl)-, dihydrochloride', 'CS-0012057', 'FT-0627971', 'L0245', 'SW197640-2', 'A16599', 'D02633', 'T71528', 'A800394', 'J-000407', 'Lomerizine dihydrochloride, >=98% (HPLC), powder', '101477-54-7, 101477-55-8(free base)', 'Q27258118', '1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;dihydrochloride', '1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine Hydrochloride Terranas Migsis', 'lomerizine', 'Lomerizine dihydrochloride', '101477-54-7']	468.222449	3.346440000000003	positive	mcebio	pluskal_mce_1D2_J2_id
CLGWUCNXOBLWFM-UHFFFAOYSA-N	CLGWUCNXOBLWFM	COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1	COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1	CZC-54252	['CZC-54252', '1191911-27-9', 'N-{2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}methanesulfonamide', 'N-(2-((5-Chloro-2-((2-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)amino)phenyl)methanesulfonamide', 'n-(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)pyrimidin-4-ylamino)phenyl)methanesulfonamide', 'SCHEMBL1460537', 'CHEMBL4303382', 'CHEBI:78414', 'BDBM538130', 'DTXSID501110376', 'BCP15148', 'CZC54252', 'EX-A2222', 'HY-B0792', 'US11253516, Example 32', 'MFCD26401527', 's6534', 'AKOS027253841', 'CS-3945', 'NCGC00379153-02', 'AC-35239', 'AS-56074', 'DB-334955', 'A910349', 'Q27147816', 'N-[2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide', 'N-[2-[[5-Chloro-2-[[2-methoxy-4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]amino]phenyl]methanesulfonamide', 'CZC 54252', 'CZC-54252', 'CZC-54252', '1191911-27-9']	504.134652	1.0878299999999994	both	mcebio	pluskal_mce_1D2_J2_id
RWZVPVOZTJJMNU-UHFFFAOYSA-N	RWZVPVOZTJJMNU	CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1	CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1	Demecarium	"['Demecarium', 'Demecarium ion', 'Demecarium cation', 'ILP8XJ8R5K', 'Demecarium [VANDF]', 'Demecarium [WHO-DD]', 'UNII-ILP8XJ8R5K', '16505-84-3', 'DTXSID2046965', 'CHEBI:59719', '(m-Hydroxyphenyl)trimethylammonium decamethylenebis(methylcarbamate)', ""N,N'-Bis(3-trimethylammoniumphenoxycarbonyl(-N,N'-dimethyldecamethylenediamine"", ""3,3'-(1,10-Decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethylbenzenaminium)"", ""Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl-"", ""Benzenaminium, 3,3'-[1,10-decanediylbis[(methylimino)carbonyloxy]]bis[N,N,N-trimethyl-"", 'demarcarium', 'Prestwick3_000616', 'SCHEMBL61421', 'BSPBio_000552', 'trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium', 'BPBio1_000608', 'CHEMBL1201229', 'DTXCID501474526', 'DB00944', 'NCGC00179526-01', 'NCGC00179526-03', 'NCGC00179526-05', 'AB00513869', 'NS00001966', ""3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethylbenzenaminium)-"", ""3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium)"", ""Benzenaminium, 3,3'-(1,10-Decanediylbis((Methylimino)Carbonyloxy))Bis(N,N,N-Trimethyl)-"", ""N,N'-Bis(3-Trimethylammoniumphenoxycarbonyl)-N,N'-Dimethyldecamethylenediamine"", 'N,N,N-trimethyl-3-{[methyl(10-{methyl[3-(trimethylazaniumyl)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium', '56-94-0', 'Demecarium Bromide', 'Humorsol', 'Demekastigmine bromide', 'Demecarii bromidum', 'Bromuro de demecario', 'Bromure de demecarium', 'BC-48', ""N,N'-Bis(3-trimethylammoniumphenoxycarbonyl)-N,N'-dimethyldecamethylenediamine dibromide"", ""3,3'-(((Decane-1,10-diylbis(methylazanediyl))bis(carbonyl))bis(oxy))bis(N,N,N-trimethylbenzenaminium) bromide"", '56-94-0 (bromide)', '61D5V4OKTP', '(m-Hydroxyphenyl)trimethylammonium bromide decamethylenebis(methylcarbamate)', '(m-Hydroxyphenyl)trimethylammonium bromide decamethylenebis(methylcarbamate) (2:1)', 'Decamethylenebis(N-methylcarbamic acid m-dimethylaminophenyl ester) bromomethylate', 'CHEBI:4391', 'Frumtosnil', 'Visumiotic', 'Tonilen', 'Tosmicil', 'Tosmilen', 'Tosmilene', 'Visumatic', 'Demekarium bromide', ""Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl-, dibromide"", 'trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium;dibromide', 'Demecarii bromidum [INN-Latin]', 'BC 48', 'Bromure de demecarium [INN-French]', 'Bromuro de demecario [INN-Spanish]', 'Humorsol (TN)', ""3,3'-(((decane-1,10-diylbis(methylazanediyl))bis(carbonyl))bis(oxy))bis(N,N,N-trimethylbenzenaminium) bromide."", 'HSDB 2168', 'EINECS 200-301-9', 'UNII-61D5V4OKTP', 'Demecarium bromide (USP/INN)', 'Decamethylenebis(m-dimethylaminophenyl-N-methylcarbamate) dimethobromide', 'Demecarium bromide [USP:INN:BAN]', 'Ammonium, (m-hydroxyphenyl)trimethyl-, bromide, decamethylenebis(methylcarbamate) (2:1)', 'Ammonium, (m-hydroxyphenyl)trimethyl-, bromide, decamethylenebis(methylcarbamate)', 'SCHEMBL34283', 'DEMECARIUM BROMIDE [MI]', 'CHEMBL1200514', 'DEMECARIUM BROMIDE [INN]', 'HY-B1626A', 'DEMECARIUM BROMIDE [HSDB]', 'DEMECARIUM BROMIDE [VANDF]', 'HMS2096L14', 'HMS3713L14', 'HMS3887M05', 'DEMECARIUM BROMIDE [MART.]', 'BCP24065', 'DEMECARIUM BROMIDE [USP-RS]', 'DEMECARIUM BROMIDE [WHO-DD]', 'AC-305', 'decamethylenebis(m-dimethylaminophenyl-N-methylcarbamate)dimethobromide', 'AKOS015896671', 'CCG-220616', ""3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium) dibromide"", 'DEMECARIUM BROMIDE [ORANGE BOOK]', 'AS-11735', 'DEMECARIUM BROMIDE [USP MONOGRAPH]', 'CS-0030928', 'FT-0698614', 'D00667', 'A924356', 'EN300-19741485', 'SR-01000838877', 'Q5255128', 'SR-01000838877-2', 'W-105496', ""3,3'-(((Decane-1,10-diylbis(methylazanediyl))bis(carbonyl))bis(oxy))bis(N,N,N-trimethylbenzenaminium)bromide"", ""3,3'-(1,10-DECANEDIYLBIS((METHYLIMINO)CARBONYLOXY))BIS(N,N,N-TRIMETHYLBENZENAMINIUM)DIBROMIDE"", ""3,3'-(decane-1,10-diylbis(methylazanediyl))bis(oxomethylene)bis(oxy)bis(N,N,N-trimethylbenzenaminium) bromide"", 'N,N,N-trimethyl-3-{[methyl({10-[methyl({[3-(trimethylazaniumyl)phenoxy]carbonyl})amino]decyl})carbamoyl]oxy}anilinium dibromide', 'Demecarium', 'Demecarium Bromide', '56-94-0']"	556.397759	5.076160000000005	missing	mcebio	pluskal_mce_1D2_J2_id
IXHBTMCLRNMKHZ-LBPRGKRZSA-N	IXHBTMCLRNMKHZ	CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O	CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O	LEVOBUNOLOL	['LEVOBUNOLOL', '47141-42-4', 'Levobunololum', '(-)-Bunolol', 'Levobunololum [INN-Latin]', 'Bunolol, (s)-', 'Bunolol, (-)-', 'CCRIS 4375', 'l-Bunolol', 'Ak-beta', 'UNII-G6317AOI7K', 'Levobunolol (INN)', 'CHEBI:6438', 'G6317AOI7K', '5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one', '(S)-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone', 'DTXSID1043833', 'W-6421A', 'LEVOBUNOLOL [INN]', 'Levobunololum (INN-Latin)', 'Levobunolol [INN:BAN]', '1(2H)-Naphthalenone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-, (S)-', '(-)-(S)-5-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)-3,4-DIHYDRO-1(2H)-NAPHTHALENONE', '5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one', '5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one', '(S)-5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydronaphthalen-1(2H)-one', 'NCGC00016801-01', 'CAS-27912-14-7', 'levobunololo', 'liquifilm', 'beta-site', '5-((2S)-3-(tert-butylamino)-2-hydroxypropoxy)-3,4-dihydronaphthalen-1(2H)-one', 'BRN 1887243', 'LEVOBUNOLOL [MI]', 'Prestwick0_000847', 'Prestwick1_000847', 'Prestwick2_000847', 'Prestwick3_000847', 'LEVOBUNOLOL [VANDF]', 'SCHEMBL24095', 'BSPBio_000833', 'GTPL570', 'LEVOBUNOLOL [WHO-DD]', '(-)-Levobunolol hydrochloride', 'SPBio_002754', 'BPBio1_000917', 'CHEMBL1201237', 'DTXCID9023833', 'HY-B1035A', 'S01ED03', 'IXHBTMCLRNMKHZ-LBPRGKRZSA-N', 'AKOS016012242', 'DB01210', 'NCGC00016801-02', 'NCGC00016801-03', 'NCGC00016801-09', 'CAS-47141-41-3', 'CS-0013643', 'NS00003536', 'C07914', 'D08115', 'EN300-18563037', 'Q408556', 'BRD-K31812033-003-03-7', 'levobunolol hydrochloride', '27912-14-7', 'Levobunolol (hydrochloride)', 'Akbeta', 'Betagan', 'Levobunolol HCl', 'Vistagan', 'Levobunolol.HCl', 'W 7000A', '(-) -Levobunolol hydrochloride', 'W-7000A', 'l-Bunolol hydrochloride', 'CHEBI:6439', 'DTXSID6020777', 'NSC-759158', 'DTXCID20777', '(-)-3,4-Dihydro-5-(3-(tert-butylamino)-2-hydroxypropoxy)-1(2H)-naphthalenone hydrochloride', '(-)-5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone hydrochloride', 'O90S49LDHH', 'Levobunolol hydrochloride [USAN]', 'Levobunolol, Hydrochloride', 'ent-Levobunolol,Hydrochloride', 'Prestwick_167', 'Betagan (TN)', 'levobunolol monohydrochloride', 'SCHEMBL42262', 'MLS002154030', 'CHEMBL1201177', 'HMS1570J15', '5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride', 'HY-B1035', 'Tox21_110617', 'Levobunolol hydrochloride (JAN/USP)', 'LEVOBUNOLOL HYDROCHLORIDE [MI]', 'Tox21_110617_1', 'CCG-220847', 'CS-4554', 'LEVOBUNOLOL HYDROCHLORIDE [JAN]', 'LEVOBUNOLOL HYDROCHLORIDE [MART.]', 'LEVOBUNOLOL HYDROCHLORIDE [VANDF]', 'NCGC00016801-05', '5-({(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)-3,4-dihydronaphthalen-1(2H)-one hydrochloride', 'LEVOBUNOLOL HYDROCHLORIDE [USP-RS]', 'LEVOBUNOLOL HYDROCHLORIDE [WHO-DD]', 'MS-24904', 'SMR001233357', 'D01025', 'F85217', 'LEVOBUNOLOL HYDROCHLORIDE [ORANGE BOOK]', 'LEVOBUNOLOL HYDROCHLORIDE [USP MONOGRAPH]', 'Q27107207', '(-)-(S)-5-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)-3,4-DIHYDRO-1(2H)-NAPHTHALENONE HYDROCHLORIDE', '(2S)-N-(tert-butyl)-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium chloride', '1(2H)-NAPHTHALENONE, 5-(3-((1,1-DIMETHYLETHYL)AMINO)-2-HYDROXYPROPOXY)-3,4-DIHYDRO-, HYDROCHLORIDE, (-)-(S)', '5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one hydrochloride', 'LEVOBUNOLOL', 'Levobunolol (hydrochloride)', '27912-14-7']	291.183444	1.76157	positive	mcebio	pluskal_mce_1D2_J2_id
LEQSBTDRMOZWRP-UHFFFAOYSA-N	LEQSBTDRMOZWRP	NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cc(Cl)ccc2)c1=O	NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cc(Cl)ccc2)c1=O	1473404-51-1	['1473404-51-1', 'Hck-IN-1', '(E)-4-((3-Chlorophenyl)diazenyl)-5-hydroxy-3-(4-nitrophenyl)-1H-pyrazole-1-carbothioamide', 'MLS000713239', 'CHEMBL3238113', '2225181-84-8', 'SMR000272720', '4-[(3-chlorophenyl)hydrazinylidene]-3-(4-nitrophenyl)-5-oxo-1-pyrazolecarbothioamide', '4-((3-Chlorophenyl)diazenyl)-5-hydroxy-3-(4-nitrophenyl)-1H-pyrazole-1-carbothioamide', '4-[(3-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide', '1879071-57-4', '4-((3-Chlorophenyl)diazenyl)-3-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-1-carbothioamide', 'CHEMBL3856088', 'SCHEMBL15690454', 'SCHEMBL15690455', 'BDBM50412', 'cid_5756832', 'PubChem SID: 24784551', 'CHEBI:109569', 'HMS2663E03', 'BDBM50595927', 'MFCD32671892', 'AKOS000582446', 'AKOS040733357', '(4Z)-4-[(3-chlorophenyl)hydrazinylidene]-3-(4-nitrophenyl)-5-oxopyrazole-1-carbothioamide', 'MS-26876', 'PD120422', 'HY-125028', 'CS-0088684', 'D81579', 'EN300-130265', 'EN300-28336728', 'Q27188712', 'Z1552636003', '(4Z)-4-[(3-chlorophenyl)hydrazinylidene]-3-(4-nitrophenyl)-5-oxo-1-pyrazolecarbothioamide', '(4Z)-4-[(3-chlorophenyl)hydrazono]-5-keto-3-(4-nitrophenyl)-2-pyrazoline-1-carbothioamide', '4-[(E)-(3-chlorophenyl)azo]-5-hydroxy-3-(4-nitrophenyl)pyrazole-1-carbothioamide', '(4Z)-4-[(3-chlorophenyl)hydrazinylidene]-3-(4-nitrophenyl)-5-oxidanylidene-pyrazole-1-carbothioamide', '4-[(1E)-2-(3-chlorophenyl)diazen-1-yl]-3-(4-nitrophenyl)-5-oxo-2H-pyrazole-1-carbothioamide', '4-[(1E)-2-(3-chlorophenyl)diazen-1-yl]-5-hydroxy-3-(4-nitrophenyl)-1H-pyrazole-1-carbothioamide', '4-[2-(3-chlorophenyl)diazen-1-yl]-3-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-1-carbothioamide', '1473404-51-1', 'Hck-IN-1', '1473404-51-1']	402.030187	3.290140000000002	negative	mcebio	pluskal_mce_1D2_J3_id
BMZRVOVNUMQTIN-UHFFFAOYSA-N	BMZRVOVNUMQTIN	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	FCCP	['FCCP', '370-86-5', 'Carbonyl cyanide p-trifluoromethoxyphenylhydrazone', 'Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone', 'Propanedinitrile, [[4-(trifluoromethoxy)phenyl]hydrazono]-', '2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrile', 'CHEBI:75458', '2-{2-[4-(Trifluoromethoxy)phenyl]hydrazono}malononitrile', 'Propanedinitrile, ((4-(trifluoromethoxy)phenyl)hydrazono)-', 'SQR3W2FLV5', 'Mesoxalonitrile, (p-(trifluoromethoxy)phenyl)hydrazone', 'CHEMBL457504', 'trifluoromethoxy carbonylcyanide phenylhydrazone', '1-cyano-N-[4-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide', 'Carbonyl cyanide, 4-trifluoromethoxyphenylhydrazone', '((4-(Trifluoromethoxy)phenyl)hydrazono)malononitrile', '{[4-(Trifluoromethoxy)phenyl]-hydrazono}malononitrile', 'CARBONYL CYANIDE p-TRIFLUOROMETHOXYPHENYL HYDRAZONE', 'N-(4-(trifluoromethoxy)phenyl)carbonohydrazonoyl dicyanide', 'Carbonyl cyanide 4-trifluoromethoxyphenylhydrazone', '2-[2-[4-(Trifluoromethoxy)phenyl]hydrazono]malononitrile', '{[4-(trifluoromethoxy)phenyl]hydrazono}malononitrile', 'EINECS 206-730-8', '(4-(trifluoromethoxy)phenyl)carbonohydrazonoyl dicyanide', '[4-(Trifluoromethoxy)phenyl]carbonohydrazonoyl Dicyanide', '2-(2-(4-(trifluoromethoxy)phenyl)hydrazono)malononitrile', 'BRN 4693268', 'C10H5F3N4O', '2-((4-(TRIFLUOROMETHOXY)PHENYL)HYDRAZINYLIDENE)PROPANEDINITRILE', 'Cyto10H8', 'Maybridge1_007693', 'UNII-SQR3W2FLV5', 'BSPBio_001069', 'KBioGR_000409', 'KBioSS_000409', 'SCHEMBL345231', 'HMS563F15', 'KBio2_000409', 'KBio2_002977', 'KBio2_005545', 'KBio3_000777', 'KBio3_000778', 'DTXSID40190494', 'Bio1_000432', 'Bio1_000921', 'Bio1_001410', 'Bio2_000365', 'Bio2_000845', 'HMS1362E11', 'HMS1792E11', 'HMS1990E11', 'HMS3266A16', 'HMS3403E11', 'HMS3868H03', 'BCP29558', 'EX-A2029', 'BDBM50483311', 'CCG-56026', 'HB2903', 'MFCD00009699', 's8276', 'AKOS004121079', 'CS-5732', 'IDI1_002120', 'QTL1_000036', 'NCGC00092274-01', 'NCGC00092274-02', 'NCGC00092274-03', 'NCGC00092274-04', 'AC-32681', 'PS-10973', 'HY-100410', 'C3463', 'NS00041734', 'C74911', 'Carbonylcyanide4-(trifluoromethoxy)phenylhydrazone', '[4-(Trifluoromethoxy)phenylhydrazono]malononitrile', 'EN300-18354383', 'Carbonyl cyanide p-(trifluoromethoxy)phenylhydrazone', 'Carbonyl cyanide-4-(trifluoromethoxy)phenylhydrazone', 'Q1649579', 'SR-01000645014-1', 'SR-01000645014-2', 'BRD-K14821540-001-02-1', 'BRD-K14821540-001-03-9', 'Carbonyl cyanide, 4-(trifluoromethoxy)phenylhydrazone', 'Z88679193', 'F9995-2716', '2-([4-(Trifluoromethoxy)phenyl]hydrazono)malononitrile #', '2-[[4-(Trifluoromethoxy)phenyl]hydrazono]propanedinitrile', 'CARBONYL CYANIDE (4-(TRIFLUOROMETHOXY)PHENYL)HYDRAZONE', 'CARBONYL CYANIDE (P-(TRIFLUOROMETHOXY)PHENYL)HYDRAZONE', '2-[2-[4-(Trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrile', 'Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone, >=98% (TLC), powder', 'PROPANEDINITRILE, 2-(2-(4-(TRIFLUOROMETHOXY)PHENYL)HYDRAZINYLIDENE)-', 'Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazon;Carbonyl cyanide-p-trifluoromethoxyphenylhydrazone; (4-(Trifluoromethoxy)phenyl)hydrazonopropanedinitrile; Carbonyl Cyanide para Trifluoromethoxyphe', '2-(2-[4-(TRIFLUOROMETHOXY)PHENYL]HYDRAZONO)MALONONITRILE', 'FT-0610900', 'FCCP', 'FCCP', '370-86-5']	254.041545	1.5572400000000002	negative	mcebio	pluskal_mce_1D2_J3_id
JKYKXTRKURYNGW-UHFFFAOYSA-N	JKYKXTRKURYNGW	O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)O)cc12	O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)O)cc12	3-Alizarinsulfonic acid	['3-Alizarinsulfonic acid', '3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid', '83-61-4', 'Alizarin Red S free acid', '1,2-Dihydroxy-3-sulfoanthraquinone', 'Az-R', 'CHEBI:40863', '3,4-Dihydroxy-2-anthraquinonesulfonic acid', '3,4-Dihydroxy-9,10-dioxo-2-anthracenesulfonic acid', '27613-78-1', '1,2-Dihydroxy-3-sulfonate-9,10-anthraquinone', '3,4-Dihydroxy-9,10-anthraquinone-2-sulfonic acid', 'Alizarin S', '9,10-Dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid', '9A6LXA99ML', '3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid', '2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-', 'Alizarin Carmine', 'Alizarine Red A', 'Alizarine Red S', 'Alizarine Red W', 'Fenakrom Red W', 'Diamond Red W', 'Alizarine Red AS', 'Alizarine Red SW', 'Alizarine Red SZ', 'Alizarine Red WA', 'Alizarine Red WS', 'Ahcoquinone Red S', 'Acid Red Alizarine', 'Carnelio Rubine Lake', 'Chrome Red Alizarine', 'Oxanal Fast Red SW', 'Alizarine Red Indicator', 'Sodium alizarinsulfonate', 'Mitsui Alizarine Red S', 'C.I. Mordant Red 3', 'Alizarine S Extra Pure A', 'Alizarine Carmine Indicator', 'Sodium alizarin-3-sulfonate', 'Alizarine Red S sodium salt', 'Calcochrome Alizarine Red SC', 'NSC7796', '1oar', 'Epitope ID:116192', 'UNII-9A6LXA99ML', '1,2-DIHYDROXYANTHRAQUINONE-3-SULFONIC ACID', '3,4-dihydroxy-9,10-dioxo-anthracene-2-sulfonic acid', 'SCHEMBL1203855', 'CHEMBL1206015', 'DTXSID0052754', 'PIN-077', 'JKYKXTRKURYNGW-UHFFFAOYSA-N', '3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonicacid', 'BDBM50460640', 'NCI60_041718', '3,4-dihydroxyanthraquinone-2-sulfonic acid', '2-Anthraquinonesulfonic acid, 3,4-dihydroxy-', 'EN300-175290', 'Q27104468', 'ARS', 'Alizarin Red S', '130-22-3', 'Alizarin Red S (sodium)', 'Sodium alizarinesulfonate', 'Mordant Red 3', 'sodium 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate', 'Alizarine S', 'C.I. 58005', 'Alizarin-3-sulfonate sodium salt', 'Sodium 3,4-dihydroxyanthraquinone-2-sulfonate', 'MFCD00013049', '9,10-Dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid monosodium salt', 'Alizarine S Extra Conc. A Export', '2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-, monosodium salt', '3F3AT0Q12H', 'Alizarine Carmine (Biological stain)', 'CHEBI:87358', 'Alizarin Red S 1% w/v aq. sol', 'Sodium 9,10-dihydro-3,4-dihydroxy-9,10-dioxoanthracene-2-sulphonate monohydrate', 'alizarine carmine', 'AlizarinRedS', 'Alizarinrot-S [German]', 'Alizarinrot-S', 'CHEMBL175336', '2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-, sodium salt (1:1)', 'Ext D and C Red No. 7', 'NSC-56653', 'Alizarin Carmine (biological stain)', 'Alizarin sulfonate sodium', 'Alizarine Red S (biological stain)', 'EINECS 204-981-8', 'Alizarin Red S (C.I. 58005)', 'NSC 56653', 'Alizarin Red S sodium salt', 'UNII-3F3AT0Q12H', 'ARS sodium', 'Alizarin Red S sodium', '2-Anthraquinonesulfonic acid, 3,4-dihydroxy-, sodium salt', '47200-01-1', 'SCHEMBL728494', 'DTXSID6052744', '3,4-Dihydroxy-9,10-dioxo-2-anthracenesulfonic acid sodium salt', '3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid, sodium salt', 'STK076707', 'STL445507', 'SODIUM ALIZARINESULFONATE [MI]', 'AKOS004901450', 'AKOS015903821', 'AKOS024282311', 'AKOS037478382', 'AS-14628', 'Alizarin Red S sodium salt, technical grade', 'HY-120601', 'CS-0078416', 'FT-0621968', 'EN300-92948', 'F82315', 'A888777', 'J-005770', 'Q4062337', 'sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate', 'Z2768168435', '3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate sodium salt@CRLF47200-01-1', 'ARS (sodium)', '3-Alizarinsulfonic acid', 'Alizarin Red S (sodium)', '130-22-3']	319.999074	-0.1317700000000001	negative	mcebio	pluskal_mce_1D2_J3_id
ZGXOBLVQIVXKEB-UHFFFAOYSA-N	ZGXOBLVQIVXKEB	CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1	CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1	BIX02189	['BIX02189', 'BIX 02189', '1094614-85-3', '1265916-41-3', 'BIX-02189', '(Z)-3-((3-((dimethylamino)methyl)phenylamino)(phenyl)methylene)-N,N-dimethyl-2-oxoindoline-6-carboxamide', '(E/Z)-BIX02189', 'BIX-02189(Random Configuration)', '(Z)-3-(((3-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-N,N-dimethyl-2-oxoindoline-6-carboxamide', '3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N,N-dimethyl-1H-indole-6-carboxamide', 'BIX02189 (BIX 02189', '(3Z)-3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N,N-dimethyl-2-oxo-1H-indole-6-carboxamide', 'MLS006011058', 'GTPL9380', 'CHEMBL3182395', 'SCHEMBL12700719', 'SCHEMBL16684970', 'SCHEMBL16684971', 'CHEBI:91423', 'EX-A222', 'DTXSID201025843', 'HMS3295M03', 'HMS3654B22', 'BCP11307', 'BIX-02189 (Random Configuration)', 'HY-12056A', 's1531', 'AKOS024458373', 'AKOS026750473', 'CCG-269126', 'NCGC00346544-01', '(3Z)-3-[({3-[(dimethylamino)methyl]phenyl}amino)(phenyl)methylidene]-N,N-dimethyl-2-oxo-1H-indole-6-carboxamide', '(3Z)-3-[[[3-[(Dimethylamino)methyl]phenyl]amino]phenylmethylene]-2,3-dihydro-N,N-dimethyl-2-oxo-1H-indole-6-carboxamide', '3-(((3-((Dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-N,N-dimethyl-2-oxoindoline-6-carboxamide', 'AC-28463', 'AC-36851', 'AS-16769', 'DA-31829', 'SMR004702850', 'DB-059910', 'CS-0031255', 'SW219634-1', 'A11890', 'BRD-K73368362-001-01-8', 'Q27163273', '((3-((dimethylamino)methyl)phenylamino)(phenyl)methylene)-N,N-dimethyl-2-oxoindoline-6-carboxamide', '3-[({3-[(dimethylamino)methyl]phenyl}imino)(phenyl)methyl]-2-hydroxy-N,N-dimethyl-1H-indole-6-carboxamide', '3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N,N-dimethyl-2-oxo-1H-indole-6-carboxamide', '(3Z)-3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N,N-dimethyl-2-oxo-1H-indole-6-carboxa', 'BIX02189', 'BIX02189', '1265916-41-3']	440.221226	3.3157200000000016	positive	mcebio	pluskal_mce_1D2_J3_id
MOZRQQTUYAYCQT-FQEVSTJZSA-N	MOZRQQTUYAYCQT	CCc1c[nH]c2c1c(N1CCC(N)(CNC(=O)c3c(F)cc(F)cc3)C1)ncn2	CCc1c[nH]c2c1c(N1CC[C@](N)(CNC(=O)c3c(F)cc(F)cc3)C1)ncn2	1004990-28-6	['1004990-28-6', 'akt inhibitor', 'PF-AKT400', 'AKT protein kinase inhibitor', '(S)-N-[[3-Amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide', 'N-{[(3s)-3-Amino-1-(5-Ethyl-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)pyrrolidin-3-Yl]methyl}-2,4-Difluorobenzamide', 'CHEMBL1171647', 'AKT-0286', '1L-6-HYDROXYMETHYL-CHIRO-INOSITOL 2-(R)-2-O-METHYL-3-O-OCTADECYLCARBONATE', '(S)-N-[[3-Amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide.', '(S)-N-((3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-2,4-difluorobenzamide', 'N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide', 'N-{[(3S)-3-AMINO-1-{5-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL}PYRROLIDIN-3-YL]METHYL}-2,4-DIFLUOROBENZAMIDE', 'SCHEMBL4725524', 'BCP16893', 'BDBM50322393', 'NSC768070', 'AKOS027446384', 'CS-5109', 'NSC-768070', 'NCGC00485473-01', 'HY-10721', 'MS-26797', 'DB-290298', 'PF-4176340', 'G13772', 'Q27467290', 'benzamide,n-((3s)-3-amino-1-(5-ethyl-7h-pyrrolo(2,3-d)pyrimidin-4-yl)-3-pyrrolidinylmethyl)-2,4-difluoro-', 'Benzamide,N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-pyrrolidinyl]methyl]-2,4-difluoro-', 'N-[[(3S)-3-Amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-pyrrolidinyl]methyl]-2,4-difluoro-benzamide, AldrichCPR', 'N-{[(3s)-3-amino-1-(5-ethyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-methyl}-2,4-difluoro-benzamide', 'WFE', '1004990-28-6', 'PF-AKT400', '1004990-28-6']	400.182316	1.21765	both	mcebio	pluskal_mce_1D2_J3_id
LFKQSJNCVRGFCC-UHFFFAOYSA-N	LFKQSJNCVRGFCC	COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC	COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC	Ki8751	"['Ki8751', '228559-41-9', 'Ki 8751', 'Ki-8751', ""N-(2,4-Difluorophenyl)-N'-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-fluorophenyl]urea"", '1-(2,4-difluorophenyl)-3-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-2-fluorophenyl)urea', 'RP6UGT29FF', '1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]urea', 'CHEMBL178455', '1-(2,4-difluorophenyl)-3-(4-(6,7-dimethoxyquinolin-4-yloxy)-2-fluorophenyl)urea', '1-(2,4-Difluorophenyl)-3-(4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl)urea', '1-(2,4-difluorophenyl)-3-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-2-fluorophenyl}urea', ""N-(2,4-Difluorophenyl)-N'-(4-((6,7-dimethoxy-4-quinolinyl)oxy)-2-fluorophenyl)urea"", ""Urea, N-(2,4-difluorophenyl)-N'-(4-((6,7-dimethoxy-4-quinolinyl)oxy)-2-fluorophenyl)-"", 'LFKQSJNCVRGFCC-UHFFFAOYSA-N', 'UNII-RP6UGT29FF', 'MLS006011284', 'SCHEMBL1249562', 'CHEBI:92822', 'TERT-BUTYL2-BROMOBUTYRATE', 'DTXSID60462145', 'EX-A227', 'HMS3269O17', 'HMS3413F19', 'HMS3654B19', 'HMS3677F19', 'BCP02842', 'BDBM50162147', 'MFCD09971092', 'AKOS024457157', 'BCP9000009', 'CCG-269442', 'CS-0190', 'SB19355', 'NCGC00167768-01', 'NCGC00167768-02', 'NCGC00167768-11', 'AC-30283', 'AS-19388', 'HY-12038', 'SMR004703034', 'BCP0726000123', 'S1363', 'SW218156-2', 'J-014880', 'BRD-K47150025-001-01-2', 'Q27164581', 'VEGFR2 Kinase Inhibitor VI, Ki8751 - CAS 228559-41-9', '1-(2,4-Difluoro-phenyl)-3-[4-(6,7-dimethoxy-quinolin-4-yloxy)-2-fluoro-phenyl]-urea', '1-(2,4-difluorophenyl)-3-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-fluorophenyl]urea', ""N-(2,4-difluorophenyl)-N'-(4-((6,7-dimethoxy-4-quinolyl)oxy)-2-fluorophenyl)urea"", ""N-(2,4-Difluorophenyl)-N'-[4-[(6,7-dimethoxy-4-quinolin yl)oxy]-2-fluorophenyl]urea"", 'FT-0704656', 'EC-000.2410', 'Ki8751', 'Ki8751', '228559-41-9']"	469.124941	3.066320000000002	both	mcebio	pluskal_mce_1D2_J3_id
BWEKPQUKWLNUKX-UHFFFAOYSA-N	BWEKPQUKWLNUKX	CC(C)CN(CC(C)C)c1c([N+](=O)[O-])cc(C=C2C(=O)NC(=S)NC2=O)cc1	CC(C)CN(CC(C)C)c1c([N+](=O)[O-])cc(C=C2C(=O)NC(=S)NC2=O)cc1	M2I-1	['M2I-1', '312271-03-7', 'MLS000572003', '5-[4-(diisobutylamino)-3-nitrobenzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione', '5-(4-(diisobutylamino)-3-nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione', '5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione', '6063-97-4', 'SMR000194022', '5-({4-[bis(2-methylpropyl)amino]-3-nitrophenyl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione', 'MLS003905101', 'M2I1', 'CHEMBL1571889', 'BDBM48705', 'cid_2883762', 'DTXSID00387207', 'Mad2 inhibitor-1 (M2I-1)?', 'HMS2507P14', 'BCP18837', 'EX-A1984', 'STK753645', 'AKOS001706294', 'CS-5670', 'AC-35353', 'BS-16475', 'DS-015844', 'HY-100341', 'S0187', 'D83670', '5-[4-(diisobutylamino)-3-nitro-benzylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone', '5-({4-[Bis(2-methylpropyl)amino]-3-nitrophenyl}methylidene)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione', '5-[[4-[bis(2-methylpropyl)amino]-3-nitro-phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione', '5-{[4-(DIISOBUTYLAMINO)-3-NITROPHENYL]METHYLENE}-2-THIOXODIHYDRO-4,6(1H,5H)-PYRIMIDINEDIONE', '5-{4-[bis(2-methylpropyl)amino]-3-nitrobenzylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione', 'Mad2 inhibitor-1 (M2I-1)', 'M2I 1', 'M2I-1', 'M2I-1', '312271-03-7']	404.151826	1.81157	missing	mcebio	pluskal_mce_1D2_J3_id
CLOMYZFHNHFSIQ-UHFFFAOYSA-N	CLOMYZFHNHFSIQ	Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl	Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl	CLONIXIN	"['CLONIXIN', '17737-65-4', 'Clonixic acid', 'Chlonixin', 'Clonixine', 'Sch 10304', 'Deltar', '2-(3-Chloro-o-toluidino)nicotinic acid', 'Clonixino', 'Clonixinum', '2-(3-Chloro-2-methylanilino)nicotinic acid', ""2-(2'-Methyl-3'-chloro)anilinonicotinic acid"", 'Sch-10304', '2-((3-Chloro-2-methylphenyl)amino)nicotinic acid', 'Nicotinic acid, 2-(3-chloro-o-toluidino)-', 'CBA 93626', '2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid', 'NSC 335505', 'CHEBI:76200', 'MFCD00864292', '3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-', 'NSC-335505', '2-[(3-Chloro-2-methylphenyl)amino]nicotinic Acid', 'V7DXN0M42R', 'DTXSID2046121', '2-[(3-chloro-2-methylphenyl)amino]pyridine-3-carboxylic acid', '3-Pyridinecarboxylic acid, 2-((3-chloro-2-methylphenyl)amino)-', 'NSC335505', 'NCGC00160384-01', '2-(2-Methyl-3-chloroanilino)nicotinic acid', '2-(3-Chloro-2-methyl-phenylamino)-nicotinic acid', 'Clonix', 'Clonixin [USAN:INN]', 'Clonixine [INN-French]', 'Clonixinum [INN-Latin]', 'Clonixino [INN-Spanish]', 'SMR000768694', 'EINECS 241-730-1', 'UNII-V7DXN0M42R', 'BRN 0483212', '2-[(3-chloro-2-methylphenyl)amino]-3-pyridinecarboxylic acid', '6J3', 'CLONIXIN [USAN]', 'Clonixin (USAN/INN)', 'CLONIXIN [INN]', 'CLONIXIN [MI]', 'CLONIXIN [MART.]', 'CLONIXIN [WHO-DD]', '5-22-13-00597 (Beilstein Handbook Reference)', 'MLS001240214', 'MLS006010083', 'SCHEMBL121785', 'Clonixin, >=98% (HPLC)', '2-(3-chloro-2-methyl-anilino)pyridine-3-carboxylic acid', 'CHEMBL1332971', 'DTXCID0026121', 'HMS2231D05', 'HMS3372P16', 'Tox21_111776', 'BDBM50201612', 's5046', 'AKOS003188453', 'AC-1607', 'CCG-267076', 'DB09218', 'KS-5237', 'NCGC00160384-04', 'SY053237', 'CAS-17737-65-4', 'HY-121235', 'C2619', 'CS-0081284', 'NS00021762', '2-(3-chloro-2-methylphenylamino)nicotinic acid', 'D03555', 'D97348', 'A812252', 'SR-01000338177', 'J-011274', 'Q5135028', 'SR-01000338177-1', ""2-(3'-chloro-2'-methylanilino)-pyridine-3-carboxylic acid"", '3-Pyridinecarboxylic acid, {2-[(3-chloro-2-methylphenyl)amino]-}', 'FT-0658266', 'CLONIXIN', 'Clonixin', '17737-65-4']"	262.050905	2.614580000000001	both	mcebio	pluskal_mce_1D2_J3_id
MPQWYPLPWGUMJE-UHFFFAOYSA-N	MPQWYPLPWGUMJE	O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1	O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1	484049-04-9	['484049-04-9', '5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)imidazolidine-2,4-dione', '5-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]imidazolidine-2,4-dione', 'MLS000036279', 'SMR000041163', '5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione', 'DPH?', 'Oprea1_189167', 'cid_660311', 'CHEMBL1311135', 'SCHEMBL13740728', 'BDBM66241', 'DTXSID30349772', 'HMS2301N21', 'DPH, >=98% (HPLC)', 'STL228161', 'AKOS002169217', 'AKOS016293917', 'CS-0251', 'NCGC00020328-05', 'HY-12070', 'DB-349600', 'F83225', 'A913925', '5-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]hydantoin', '5-[3-(4-fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]-2,4-imidazolidinedione', '5-[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]imidazolidine-2,4-dione', '5-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]imidazolidine-2,4-dione', 'DPH', '484049-04-9', 'DPH', '484049-04-9']	336.102254	1.93416	both	mcebio	pluskal_mce_1D2_J3_id
SOKBOENXKNZLSO-UHFFFAOYSA-N	SOKBOENXKNZLSO	CCCCCCNC(N)=NCc1ccccc1	CCCCCCNC(N)=NCc1ccccc1	1-Benzyl-3-hexylguanidine	"['1-Benzyl-3-hexylguanidine', 'SCHEMBL20127881', '1025276-65-6', '1172854-54-4', 'NS-3-008 (hydrochloride)', 'NS-3-008 hydrochloride', 'NS-3-008 hcl', '1-Benzyl-3-hexylguanidinehydrochloride', '2-benzyl-1-hexylguanidine;hydrochloride', '1-Benzyl-3-hexylguanidine hydrochloride', 'BCP33849', 'EX-A3617', 'MFCD03931143', 'AKOS024405803', '3-benzyl-1-hexylguanidine hydrochloride', ""N'-benzyl-N-hexylguanidine hydrochloride"", 'AC-36480', 'MS-23813', 'HY-120897', 'CS-0079528', 'D81609', ""N-BENZYL-N'-HEXYLGUANIDINE HYDROCHLORIDE"", 'NS-3-008 HCl; NS 3-008 hydrochloride; NS3-008 HCl', '1-Benzyl-3-hexylguanidine', 'NS-3-008 (hydrochloride)', '1172854-54-4']"	233.189198	2.6164900000000006	positive	mcebio	pluskal_mce_1D2_J3_id
DSICVZUZCUHARI-UHFFFAOYSA-N	DSICVZUZCUHARI	CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)O)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12	CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)O)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12	PROTAC BET-binding moiety 1	['PROTAC BET-binding moiety 1', '2093387-77-8', 'SCHEMBL19438842', 'TQR1035', 'AKOS037653349', '4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid', 'HY-107451', 'CS-0028510', 'G16663', 'EN300-7444045', '4-[(3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid', '4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid', 'PROTAC BET-binding moiety 1', 'PROTAC BET-binding moiety 1', '2093387-77-8']	487.196802	2.2478100000000003	both	mcebio	pluskal_mce_1D2_J4_id
HLCHESOMJVGDSJ-LOYHVIPDSA-N	HLCHESOMJVGDSJ	O=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)C1Cc2ccccc2CN1	O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1	THIQ	['THIQ', '312637-48-2', 'CHEMBL339053', '(3R)-N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide', '(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', '(R)-N-((R)-1-(4-((1H-1,2,4-triazol-1-yl)methyl)-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-trazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide', '(3R)-N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidiny', '(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', '3-IsoquinolinecarboxaMide,N-[(1R)-1-[(4-chlorophenyl)Methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylMethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-,(3R)-', 'GTPL1338', 'SCHEMBL1920108', 'DTXSID00953320', 'HLCHESOMJVGDSJ-LOYHVIPDSA-N', '1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide', '1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide', 'BDBM50119368', 'AKOS024457391', 'HY-10624', 'DB-299728', 'CS-0002685', 'E73464', 'J-018327', 'Q7670263', '(R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide', '(R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-[4-cyclohexyl-4-(3H-[1,2,4]triazol-1-ylmethyl)-piperidin-1-yl]-2-oxo-ethyl}-amide', '1I8', 'THIQ', 'THIQ', '312637-48-2']	588.297952	4.398470000000003	both	mcebio	pluskal_mce_1D2_J4_id
BYWWNRBKPCPJMG-UHFFFAOYSA-N	BYWWNRBKPCPJMG	CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1	CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1	PHT-427	['PHT-427', '1191951-57-1', '4-dodecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide', 'PHT427', 'PHT 427', '4-Dodecyl-N-1,3,4-thiadiazol-2-ylbenzenesulfonamide', 'C20H31N3O2S2', 'Benzenesulfonamide, 4-dodecyl-N-1,3,4-thiadiazol-2-yl-', '543K8ZN6LH', 'CHEMBL595583', '4-Dodecyl-N-(1,3,4-thiadiazol-2-yl)benzene-1-sulfonamide', 'BYWWNRBKPCPJMG-UHFFFAOYSA-N', 'UNII-543K8ZN6LH', 'MLS006011014', 'SCHEMBL283080', '4-Dodecyl-N-1,3,4-thiadiazol-2-yl-benzenesulfonamide', 'GTPL8009', 'Akt Inhibitor XIV(PHT-427)', 'DTXSID90658014', 'EX-A131', 'HMS3655M03', 'BCP02902', 'BDBM50304369', 'HB1251', 'MFCD18384970', 's1556', 'AKOS024458243', 'CCG-268762', 'CS-0223', 'SB17376', 'NCGC00346547-01', 'NCGC00346547-10', 'AC-30264', 'AS-69526', 'DA-47470', 'HY-12063', 'SMR004702812', 'BCP0726000128', 'SW219686-1', 'EN300-66664', 'Akt Inhibitor XIV - CAS 1191951-57-1', 'A892632', 'J-004083', 'J-515259', 'Q27088369', 'Z1065612580', '1178893-77-0', 'PHT 427;PHT427', 'FT-0716636', 'PHT-427', 'PHT-427', '1191951-57-1']	409.185769	5.258970000000004	both	mcebio	pluskal_mce_1D2_J4_id
XQYASZNUFDVMFH-CQSZACIVSA-N	XQYASZNUFDVMFH	CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1	C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1	217645-70-0	['217645-70-0', 'BX471', 'BX 471', 'BX-471 free base', 'BX-471', 'ZK-811752', '[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea', '(R)-1-(5-chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea', 'BX-741', '76K17ZG4ZN', 'CHEMBL232656', 'CHEMBL535607', '(2R)-1-(((4-Chloro-2-(ureido)phenoxy)methyl)carbonyl)-2-methyl-4-(4-fluorobenzyl)piperazine', 'Urea, N-(5-chloro-2-(2-((2R)-4-((4-fluorophenyl)methyl)-2-methyl-1-piperazinyl)-2-oxoethoxy)phenyl)-', 'C21H24ClFN4O3', 'Urea, N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-', 'BX-471free base', 'UNII-76K17ZG4ZN', 'GTPL767', 'SCHEMBL4586646', 'DTXSID10176164', 'EX-A519', 'BDBM50174703', 'BDBM50208999', 'MFCD09859709', 'AKOS024457640', 'Zk-811752(bx-471)', 'CS-3283', '1-(2-(2-((R)-4-(4-Fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea', 'BX-471ZK 811752', 'NCGC00370909-03', 'NCGC00370909-05', 'AC-31379', 'BS-16630', 'HY-12080', 'N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-Urea', 'B6060', 'J-690262', 'Q27075605', '(R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea', '(2R)-1-[[2-[(Aminocarbonyl)amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-2-methylpiperazine', '(R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)urea hydrochloride', '[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]-2-oxo-ethoxy]phenyl]urea', 'A14409', 'N-[5-Chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]urea', '288262-96-4', 'BX471 (hydrochloride)', 'BX471 hydrochloride', 'ZK-811752 hydrochloride', 'L350B5LO1J', 'BAY-865047', 'BAY86-5047', 'BAY-86-5047', 'ZK811752', '[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;hydrochloride', 'UNII-L350B5LO1J', 'BX471hydrochloride', 'ZK 811752', 'BX471 HCl', 'SCHEMBL434321', 'BX 471 [WHO-DD]', 'DTXSID50183019', 'EX-A2189', 'HY-12080A', 'CS-3284', 'AC-35971', 'BS-16429', 'N-(5-Chloro-2-(2-(4-((4-fluorophenyl)methyl)-2-methyl-1-piperazinyl)-2-oxoethoxy)phenyl)urea hydrochloric acid salt', 'BX-471 hydrochloride;BX 471 hydrochloride', 'D83669', 'Q27282643', '(R)-1-(5-Chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea hydrochloride', 'N-(5-CHLORO-2-(2-(4-(4-FLUOROBENZYL)-2(R)-METHYLPIPERAZIN-1-YL)-2-OXOETHOXY)PHENYL)UREA HYDROCHLORIDE', 'Urea, N-(5-chloro-2-(2-((2R)-4-((4-fluorophenyl)methyl)-2-methyl-1-     Piperazinyl)-2-oxoethoxy)phenyl)-, hydrochloride (1:1)', 'UREA, N-(5-CHLORO-2-(2-((2R)-4-((4-FLUOROPHENYL)METHYL)-2-METHYL-1-PIPERAZINYL)-2-OXOETHOXY)PHENYL)-, HYDROCHLORIDE (1:1)', 'ZK-811752 (hydrochloride)', '217645-70-0', 'BX471 (hydrochloride)', '288262-96-4']	434.152097	2.18367	both	mcebio	pluskal_mce_1D2_J4_id
PGXYIBJJCLWJST-MUUNZHRXSA-N	PGXYIBJJCLWJST	Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1	Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1	SB-743921	['SB-743921', 'SB-743921 free base', '618430-39-0', '24DSZ1VN92', 'SB 743921 [WHO-DD]', 'UNII-24DSZ1VN92', 'SB-743921 (free base)', 'N-(3-Aminopropyl)-N-[(1r)-1-(3-Benzyl-7-Chloro-4-Oxo-4h-Chromen-2-Yl)-2-Methylpropyl]-4-Methylbenzamide', 'CHEMBL2325429', '618430-39-0 (free base)', '(R)-N-(3-Aminopropyl)-N-(1-(3-benzyl-7-chloro-4-oxo-4h-chromen-2-yl)-2-methylpropyl)-4-methylbenzamide', 'Benzamide, N-(3-aminopropyl)-N-((1R)-1-(7-chloro-4-oxo-3-(phenylmethyl)-4H-1-benzopyran-2-yl)-2-methylpropyl)-4-methyl-', 'SB 743921', 'N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide', 'Benzamide, N-(3-aminopropyl)-N-[(1R)-1-[7-chloro-4-oxo-3-(phenylmethyl)-4H-1-benzopyran-2-yl]-2-methylpropyl]-4-methyl-', 'SCHEMBL645543', 'DTXSID801025653', 'BDBM50427294', 'AKOS040749430', 'NCGC00346571-01', 'NCGC00346571-08', 'HY-14661', 'CS-0003505', 'Q27456449', '940929-33-9', 'SB-743921', 'SB-743921', '940929-33-9']	516.217971	6.731840000000007	positive	mcebio	pluskal_mce_1D2_J4_id
AFHJQYHRLPMKHU-OSYMLPPYSA-N	AFHJQYHRLPMKHU	O=C1c2c(cccc2O)C(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	O=C1c2c(cccc2O)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1c(O)cc(CO)c2	aloin	"['aloin', '1415-73-2', 'Aloin A', 'Barbaloin', 'Barbaloin A', 'CHEBI:2991', 'Aloinum', 'DTXSID0045967', '648RW354S9', 'CHEMBL2103763', 'DTXCID8025967', 'MFCD00151160', '1,8-Dihydroxy-3-hydroxymethyl-10-(6-hydroxymethyl-3,4,5-trihydroxy-2-pyranyl)anthrone', '9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-', 'Aloin [BAN]', 'NSC-407305', '(S)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-one', '5133-19-7', 'UNII-648RW354S9', 'Aloin-A', 'EINECS 215-808-0', 'NSC 227189', 'NSC 631263', '1,8-Dihydroxy-10-(beta-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracenone', '(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one', '(1S)-1,5-anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol', '8015-61-0', 'Aloin, from Curacao aloe, ~50%', 'NSC227189', 'NSC631263', '10-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone', 'NSC 758464', '9(10H)-Anthracenone, 10-.beta.-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-', 'Barbaloin,(S)', 'NCGC00183867-01', 'Aloin (Barbaloin)', '(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one', '(1S)-1,5-anhydro-1-((9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl)-D-glucitol', 'Aloin, analytical standard', 'ALOIN A [MI]', 'DSSTox_CID_25967', 'DSSTox_RID_82951', 'DSSTox_GSID_48755', 'SCHEMBL14837254', '10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone,(R)-', 'AFHJQYHRLPMKHU-OSYMLPPYSA-N', 'HY-N0123', 'Tox21_111495', 'Tox21_113216', 'BDBM50598137', 's2375', 'AKOS022168218', 'CCG-268870', 'CS-3707', '(R)-10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one', '9(10H)-Anthracenone, 10-.beta.-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (S)-', 'NCGC00183867-02', 'NCGC00183867-06', '1ST40341', 'TS-07631', 'CAS-1415-73-2', 'CAS-8015-61-0', 'NS00066971', 'H10347', 'A807778', 'Q413888', 'Aloin, from Aloe barbadensis Miller leaves, >=97%', 'Aloin, United States Pharmacopeia (USP) Reference Standard', '(10S)-10-beta-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE', '10-.BETA.-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone-, 10(S)-', '(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one', '(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one;Aloin', '(10S)-10-.BETA.-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE', '9(10H)-ANTHRACENONE, 10-beta-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-, (S)-', ""10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone"", 'Barbalin', 'Barbaloin-A', 'NSC 407305', 'FT-0772660', '10-Glucopyranosyl-1,8-dihydro-3-(hydroxymethyl)-9-anthracenone', '1,8-Dihydroxy-10-(bet.-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracenone', 'Aloin-A; Barbaloin-A', 'aloin', 'Aloin', '1415-73-2']"	418.126382	-2.08957	missing	mcebio	pluskal_mce_1D2_J4_id
JNELGWHKGNBSMD-UHFFFAOYSA-N	JNELGWHKGNBSMD	O=c1c2ccccc2oc2ccccc12	O=c1c2ccccc2oc2ccccc12	XANTHONE	['XANTHONE', '9H-Xanthen-9-one', '90-47-1', 'Xanthen-9-one', '9-Xanthenone', 'Benzophenone oxide', '9-Oxoxanthene', 'Genicide', 'Xanthenone', '9-Xanthone', 'Diphenylene ketone oxide', 'Dibenzo-gamma-pyrone', '9H-Xanthene, 9-oxo-', 'Xanthene, 9-oxo-', 'Dibenzo-.gamma.-pyrone', 'NSC 14978', 'MFCD00005060', '9749WEV0CA', 'CHEMBL186784', 'E 6', 'DTXSID6021795', 'CHEBI:37647', 'NSC14978', 'NSC-14978', 'Caswell No. 905', 'diphenyline ketone oxide', 'EINECS 201-997-7', 'EPA Pesticide Chemical Code 086503', 'UNII-9749WEV0CA', 'AI3-00077', 'xanthene-9-one', 'Xanthone (Genicide)', 'Xanthone, 97%', 'ST024714', 'XANTHONE [MI]', 'Spectrum2_000052', 'Spectrum3_001884', 'XANTHONE [USP-RS]', 'SCHEMBL41161', 'BSPBio_003388', 'SPECTRUM200523', 'MLS002207109', 'SPBio_000203', 'ghl.PD_Mitscher_leg0.1212', 'DTXCID201795', 'KBio3_002891', 'WLN: T C666 BO IVJ', 'HMS3651G22', 'BCP21155', 'HY-N0126', 'STR05546', 'Tox21_301151', 'BDBM50155411', 'CCG-38356', 's2372', 'STK372481', 'AKOS001213782', 'SDCCGMLS-0066462.P001', 'CAS-90-47-1', 'NCGC00095484-01', 'NCGC00095484-02', 'NCGC00095484-03', 'NCGC00255049-01', 'SMR000112239', 'SY017687', 'CS-0007833', 'NS00039360', 'SW219800-1', 'X0005', 'EN300-20176', 'F15407', 'A843557', 'AC-907/21098006', 'Q421789', 'SR-05000002437', 'SR-05000002437-1', 'W-100331', 'F8889-9282', 'Z104477176', 'Xanthone, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8', 'FT-0645039', 'N-methyl-1-[5-({[(4-methylbenzyl)amino]carbonyl}amino)pyridin-2-yl]piperidine-4-carboxamide', 'XANTHONE', 'Xanthone', '90-47-1']	196.052429	2.989250000000001	positive	mcebio	pluskal_mce_1D2_J4_id
DTOUWTJYUCZJQD-UJERWXFOSA-N	DTOUWTJYUCZJQD	CC1OC(OCC2OC(OCCc3cc(O)c(O)cc3)C(O)C(O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Forsythoside A	['Forsythoside A', 'Forsythiaside', '79916-77-1', 'Forsythiaside A', 'CHEMBL504363', 'OUH5BQ893P', 'CHEBI:5160', 'MEGxp0_001187', 'NSC-729638', '[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', '(E)-(2R,3S,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-4,5-dihydroxy-2-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate', 'AC1NQZ1W', 'UNII-OUH5BQ893P', 'Forsythoside-A', 'SureCN3318896', 'SCHEMBL3318896', 'ACon1_001402', 'DTXSID801317212', 'HY-N0028', 'BDBM50269517', 'MFCD08460220', 'NSC729638', 's9317', 'AKOS015897128', 'CCG-270267', 'NSC 729638', 'NCGC00180544-01', '[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', 'beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-', '1ST001635', 'CS-0007097', 'A854587', 'Q-100834', 'BRD-K62073009-001-01-6', 'Q27106670', '(2R,3S,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-4,5-dihydroxy-2-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate', '.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE)', '.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-(3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE), (E)-', 'Forsythoside A', 'Forsythiaside A', '79916-77-1']	624.20542	-2.9749599999999954	both	mcebio	pluskal_mce_1D2_J4_id
JMBINOWGIHWPJI-UNSOMVRXSA-N	JMBINOWGIHWPJI	CC1OC(OC2C(O)C(OCCc3cc(O)c(O)cc3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Forsythoside B	['Forsythoside B', '81525-13-5', '[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', '(2R,3R,4R,5R,6R)-2-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate', 'ForsythosideB', 'Forsythoside-B', 'MEGxp0_000314', 'ACon1_000521', 'GTPL10303', 'DTXSID101317304', 'HMS3886D20', 'HY-N0029', 's9184', 'AKOS027250812', 'CCG-270442', 'CS-6503', 'NCGC00169000-01', 'AS-56592', '3,4-Dihydroxyphenethyl 6-O-D-apio-beta-D-furanosyl-4-O-[3-(3,4-dihydroxyphenyl)propenoyl]-3-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside', 'Forsythoside B', 'Forsythoside B', '81525-13-5']	756.247679	-4.510059999999985	negative	mcebio	pluskal_mce_1D2_J4_id
PTGXAUBQBSGPKF-UHFFFAOYSA-N	PTGXAUBQBSGPKF	CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1	CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1	nylidrin	"['nylidrin', 'Buphenine', 'Buphenin', '447-41-6', 'Nilidrine', 'Suprifen-psb', 'Phenyl-sec-butyl norsuprifen', '4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol', 'Benzenemethanol, 4-hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)ethyl)-', 'p-Hydroxy-N-(1-methyl-3-phenylpropyl)norephedrine', '4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol', '695DKH33EI', 'DTXSID4023387', ""1-(p-Hydroxyphenyl)-2-(1'-methyl-3'-phenylpropylamino)-1-propanol"", 'Buphenine (INN)', '4-(1-Hydroxy-2-((4-phenylbutan-2-yl)amino)propyl)phenol', 'NCGC00015716-05', 'Nylidrinum', 'BUPHENINE [INN]', 'DTXCID103387', 'Bupheninum', 'Bufenina', 'Bufenina [INN-Spanish]', 'Bupheninum [INN-Latin]', 'Benzenemethanol, 4-hydroxy-.alpha.-[1-[(1-methyl-3-phenylpropyl)amino]ethyl]-', 'CAS-447-41-6', 'HSDB 3137', 'Buphenine [INN:BAN]', 'SKF 1700-A', 'EINECS 207-182-2', 'CS 6712', 'UNII-695DKH33EI', 'SR-01000002981', 'BENZENEMETHANOL, 4-HYDROXY-.ALPHA.-(1-((1-METHYL-3-PHENYLPROPYL)AMINO)ETHYL)-', 'Spectrum_001043', 'NYLIDRIN [HSDB]', 'NYLIDRIN [MI]', 'NYLIDRIN [VANDF]', 'Spectrum2_000967', 'Spectrum3_000529', 'Spectrum4_000458', 'Spectrum5_000996', 'p-Hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)ethyl)benzyl alcohol', '4-Hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)ethyl)benzenemethanol', 'Benzyl alcohol, p-hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)ethyl)-', 'BUPHENINE [WHO-DD]', 'Lopac0_000911', 'BSPBio_002117', 'KBioGR_000876', 'KBioSS_001523', 'DivK1c_000109', 'SCHEMBL159150', 'SPBio_000973', 'CHEMBL114655', 'CHEBI:91656', 'KBio1_000109', 'KBio2_001523', 'KBio2_004091', 'KBio2_006659', 'KBio3_001617', 'NINDS_000109', 'HMS3714L05', 'Tox21_110204', 'AKOS003368108', 'Tox21_110204_1', 'CCG-204993', 'DB06152', 'SDCCGSBI-0050886.P005', 'IDI1_000109', 'SMP1_000218', 'NCGC00015716-03', 'NCGC00015716-04', 'NCGC00015716-07', 'NCGC00015716-08', 'NCGC00015716-09', 'NCGC00015716-13', 'NCGC00089743-02', 'NCGC00089743-03', 'SBI-0050886.P004', 'NS00010342', 'D07551', 'E75906', 'AB00053509-11', 'AB00053509_12', 'EN300-18559873', 'Q851507', 'SR-01000002981-6', 'BRD-A36267905-003-12-7', '4-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]propyl}phenol', '4-(1-Hydroxy-2-[(1-methyl-3-phenylpropyl)amino]propyl)phenol #', '4-(1-HYDROXY-2-(1-METHYL-3-PHENYL-PROPYLAMINO)-PROPYL)-PHENOL', 'p-Hydroxy-.alpha.-[1-[(methyl-3-phenylpropyl)amino]ethyl]benzyl alcohol', 'Benzyl alcohol, p-hydroxy-.alpha.-[1-[(1-methyl-3-phenylpropyl)amino]ethyl]-', 'P-HYDROXY-.ALPHA.-(1-((1-METHYL-3-PHENYLPROPYL)AMINO)ETHYL)BENZYL ALCOHOL', '849-55-8', 'Nylidrin (hydrochloride)', 'Nylidrin hydrochloride', 'Buphenine hydrochloride', 'Nylidrin HCl', 'Arlibide', 'Arlidin', 'Buphedrin', 'Dilatol', 'Vasiten', 'Buphenin hydrochloride', 'NSC-142004', 'MLS000069387', 'Dilatyl', 'Suprifen psb hydrochloride', '4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol;hydrochloride', 'SMR000058488', 'Nylidrin hydrochloride (JAN)', 'EC69E3PW7E', 'NYLIDRIN HYDROCHLORIDE [JAN]', 'Buphenine HCl', 'p-Hydroxy-.alpha.-[1-[(1-methyl-3-phenylpropyl)amino]ethyl]benzyl alcohol hydrochloride', 'P-HYDROXY-.ALPHA.-(1-((1-METHYL-3-PHENYLPROPYL)AMINO)ETHYL)BENZYL ALCOHOL HYDROCHLORIDE', 'Arlidin (TN)', 'Nylidrine hydrochloride', 'Opera_ID_1722', 'MLS001076116', 'SCHEMBL364078', 'SPECTRUM1500445', 'CHEMBL1204337', 'CHEBI:31925', 'DTXSID20957360', 'HMS1920D06', 'Pharmakon1600-01500445', 'NYLIDRIN HYDROCHLORIDE [MI]', 'AMY23363', 'HY-B1404', 'Tox21_500911', 'CCG-40183', 'MFCD00035085', 'NSC142004', 'NSC757252', 's5267', 'NYLIDRIN HYDROCHLORIDE [VANDF]', 'WLN: QR DYQY1&MY1&2R &GH', 'AKOS030242878', 'BUPHENINE HYDROCHLORIDE [MART.]', 'CS-4980', 'LP00911', 'NSC-757252', 'BUPHENINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094222-01', 'NCGC00094222-02', 'NCGC00094222-03', 'NCGC00094222-04', 'NCGC00261596-01', 'AS-19644', 'EU-0100911', 'FT-0757340', 'N-153', 'D01543', 'F85277', 'A923155', 'Q9668243', 'SR-01000002981-2', '4-(1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl)phenol hydrochloride', ""1-p-Hydroxyphenyl-2-[(1'-methyl-3'-phenylpropyl)amino]-1-propanol hydrochloride"", '4-{1-Hydroxy-2-[(4-phenyl-2-butanyl)amino]propyl}phenol hydrochloride (1:1)', '900-01-6', 'BENZENEMETHANOL, 4-HYDROXY-.ALPHA.-(1-((1-METHYL-3-PHENYLPROPYL)AMINO)ETHYL)-, HYDROCHLORIDE', 'nylidrin', 'Nylidrin (hydrochloride)', '849-55-8']"	299.188529	2.8531700000000004	positive	mcebio	pluskal_mce_1D2_J4_id
QDITZBLZQQZVEE-YBEGLDIGSA-N	QDITZBLZQQZVEE	O=C1NC(=O)C(=Cc2cc3c(-c4ccncc4)ccnc3cc2)S1	O=C1NC(=O)/C(=C/c2cc3c(-c4ccncc4)ccnc3cc2)S1	GSK1059615	['GSK1059615', '958852-01-2', 'GSK-1059615', 'GSK 1059615', '(Z)-5-((4-(pyridin-4-yl)quinolin-6-yl)methylene)thiazolidine-2,4-dione', 'UNII-07YMO87363', 'GSK-615', '07YMO87363', '5-[[4-(4-Pyridinyl)-6-quinolinyl]methylene]-2,4-thiazolidenedione', '(5Z)-5-[(4-pyridin-4-ylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione', 'GSK615', 'GSK 1059615 sodium salt hydrate', '5-{[4-(pyridin-4-yl)quinolin-6-yl]methylene}-1,3-thiazolidine-2,4-dione', 'QDITZBLZQQZVEE-YBEGLDIGSA-N', 'GTPL9826', 'SCHEMBL1805557', 'SCHEMBL1805561', 'CHEMBL3544966', 'CHEBI:71955', 'DTXSID00242004', 'EX-A2223', 'NSC801012', 's1360', 'AKOS024457937', 'BCP9000732', 'CCG-267842', 'CS-0187', 'DB11962', 'NSC-801012', 'NCGC00346509-02', 'AC-32797', 'HY-12036', 'MS-25024', 'NS00072526', 'SW219415-1', 'A25166', 'A858796', 'BRD-K06750613-001-01-6', 'Q27139828', 'Q27236330', '(5Z)-5-{[4-(4-pyridinyl)-6-quinolinyl]methylidene}-1,3-thiazolidine-2,4-dione', '2,4-THIAZOLIDINEDIONE, 5-((4-(4-PYRIDINYL)-6-QUINOLINYL)METHYLENE)-, (5Z)-', '5-[[4-(4-Pyridinyl)-6-quinolinyl]methylene]-2,4-thiazolidenedione;GSK1059615', '5-[(Z)-[4-(4-Pyridyl)-6-quinolyl]methylene]thiazolidine-2,4-dione', 'GSK1059615', 'GSK1059615', '958852-01-2']	333.057198	2.757550000000001	both	mcebio	pluskal_mce_1D2_J5_id
MPUVBVXDFRDIPT-UHFFFAOYSA-N	MPUVBVXDFRDIPT	NC1(C(=O)O)CC2CCC1C2	NC1(C(=O)O)CC2CCC1C2	20448-79-7	['20448-79-7', '2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid', '2-Amino-2-norbornanecarboxylic acid', '2-Aminonorbornane-2-carboxylic acid', 'BCH', 'LAT1-IN-1', 'Bicyclo[2.2.1]heptane-2-carboxylic acid, 2-amino-', 'CHEMBL2074957', 'b-BCH', 'Bicyclo(2.2.1)heptane-2-carboxylic acid, 2-amino-', '39669-35-7', '2-Amino-2-carboxy-bicyclo-2,2,1-heptane', '2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid', 'SCHEMBL202772', 'GTPL4700', 'DTXSID10942624', 'CHEBI:167508', 'BDBM50532382', 'MFCD00167580', 's6894', '2-amino-2-norbornane carboxylic acid', 'AKOS002666381', 'AKOS016044739', 'SB74178', 'Norbornane-2-carboxylic acid, 2-amino-', 'BS-16529', 'DB-045228', 'HY-108540', 'CS-0029110', 'EN300-29540', '2-Aminobicyclo[2.2.1]heptane-2-carboxylicacid', 'F79061', '2-amino-bicyclo[2.2.1]heptane-2-carboxylic acid', 'A814572', '2-aminobicyclo-(2,2,1)-heptane-2-carboxylic acid', '2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid #', 'J-013331', 'Q27074943', '2-Amino-endo-bicyclo(2.2.1)heptane-2-carboxylic acid', 'F2100-0080', '231A1554-11A8-45CA-9723-19013AAB1BEE', 'BCHBCH', 'FT-0637999', 'Thymolphthaleinmonophosphate2-amino-2-methyl-1,3-propanediolsalt', '20448-79-7', 'LAT1-IN-1', '20448-79-7']	155.094629	0.5884999999999994	positive	mcebio	pluskal_mce_1D2_J5_id
YBIFMTGYWXNIRZ-UHFFFAOYSA-N	YBIFMTGYWXNIRZ	CC(C)Cc1ccc(-c2nc(-c3cc(F)c(CN4CC(C(=O)O)C4)cc3)no2)cc1	CC(C)Cc1ccc(-c2nc(-c3cc(F)c(CN4CC(C(=O)O)C4)cc3)no2)cc1	S1p receptor agonist 1	['S1p receptor agonist 1', 'Icanbelimod', '1514888-56-2', 'Icanbelimod [INN]', 'S1p-receptor-agonist-1', 'YUN88562', 'AR507630', 'AR-507630', 'J055N05PGQ', '1-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid', '1-((2-Fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)methyl)-3-azetidine carboxylic acid', '1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid', '3-Azetidinecarboxylic acid, 1-((2-fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)methyl)-', '1-((2-Fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4- oxadiazol-3-yl)phenyl)methyl)azetidine-3-carboxylic acid', '1-[(2-fluoro-4-{5-[4-(2-methylpropyl)phenyl]-1,2,4- oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic acid', '1-[(2-FLUORO-4-{5-[4-(2-METHYLPROPYL)PHENYL]-1,2,4-OXADIAZOL-3-YL}PHENYL)METHYL]AZETIDINE-3-CARBOXYLIC ACID', '7I4', 'S1P-agonist-1', 'UNII-J055N05PGQ', 'CHEMBL4097139', 'SCHEMBL16591177', 'GTPL12098', 'BCP31070', 'EX-A2486', 'AKOS037515529', 'CS-6254', 'compound 2 [WO2015039587A1]', 'MS-27049', 'HY-101265', 'F85514', '1-(2-fluoro-4-(5-(4-isobutylphenyl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid', 'S1p receptor agonist 1', 'S1p receptor agonist 1', '1514888-56-2']	409.18017	3.3881400000000017	positive	mcebio	pluskal_mce_1D2_J5_id
ROWSTIYZUWEOMM-UHFFFAOYSA-N	ROWSTIYZUWEOMM	CN(C)CCNc1c2C(=O)c3ccccc3-c2c2ccc(O)cc2n1	CN(C)CCNc1c2C(=O)c3ccccc3-c2c2ccc(O)cc2n1	TAS-103	['TAS-103', '174634-08-3', 'TAS-103 free base', 'Tas 103', 'CID 177285', 'J812.866I', 'YVC96489QV', '6-[2-(dimethylamino)ethylamino]-5H-indeno[2,1-c]quinoline-3,7-dione', '3-Hydroxy-6-((2-(dimethylamino)ethyl)amino)-7H-indeno(2,1-C)quinolin-7-one', '7H-Indeno(2,1-C)quinolin-7-one, 6-((2-(dimethylamino)ethyl)amino)-3-hydroxy-', 'TAS 103 2HCl', 'UNII-YVC96489QV', 'SCHEMBL30479', 'CHEMBL488755', 'ROWSTIYZUWEOMM-UHFFFAOYSA-N', 'BCP20029', 'AKOS030526658', 'CS-3273', 'TAS-103(BMS247615)', 'AC-35479', 'HY-13758', 'A924733', 'Q27294727', '6-(((dimethylamino)ethyl)amino)-3-hydroxy-7H-indeno[2,1-c]quinoline-7-on', '6-[2-(dimethylamino)ethylamino]-3-hydroxyindeno[2,1-c]quinolin-7-one', '6-[[2-(dimethylamino)ethyl]amino]-3-hydroxy-7h-indeno[2,1-c]quinolin-7-one', '3-Hydroxy-6-[[2-(dimethylamino)ethyl]amino]-7H-indeno[2,1-c]quinolin-7-one', 'BMS-247615;TAS103;TAS 103;BMS247615;BMS 247615', '174634-09-4', 'TAS-103 (dihydrochloride)', 'TAS-103 dihydrochloride', 'BMS-247615 dihydrochloride', '6-((2-(dimethylamino)ethyl)amino)-3-hydroxy-7H-indeno(2,1-c)quinolin-7-one dihydrochloride', 'BMS-247615', 'TAS-103 2HCl', 'BMS 247615 dihydrochloride', '1X260YUP2P', 'TAS-103 HCl salt  (BMS-247615)', '6-((2-(dimethylamino)ethyl)amino)-3-hydroxy-7H-indeno[2,1-c]quinolin-7-one dihydrochloride', '.6-((2-(dimethylamino)ethyl)amino)-3-hydroxy-7H-indeno[2,1-c]quinolin-7-one dihydrochloride', 'UNII-1X260YUP2P', '6-{[2-(DIMETHYLAMINO)ETHYL]AMINO}-3-HYDROXY-7H-INDENO[2,1-C]QUINOLIN-7-ONE DIHYDROCHLORIDE', '7H-Indeno(2,1-c)quinolin-7-one, 6-((2-(dimethylamino)ethyl)amino)-3-hydroxy-, dihydrochloride', '7H-indeno[2,1-c]quinolin-7-one, 6-[[2-(dimethylamino)ethyl]amino]-3-hydroxy-, dihydrochloride', 'TAS 103 dihydrochloride', 'BMS247615 dihydrochloride', 'SCHEMBL1333536', 'DTXSID20938538', 'EX-A455', 'BCP10009', 'ZGA63409', 'HY-13758A', 'MFCD00943251', 'AKOS032947223', 'CS-3272', '6-(2-(dimethylamino)ethylamino)-3-hydroxy-7H-indeno[2,1-c]quinolin-7-one dihydrochloride', '6-[2-(dimethylamino)ethylamino]-3-hydroxyindeno[2,1-c]quinolin-7-one;dihydrochloride', 'AS-74647', 'DA-43515', 'FT-0700242', 'A14141', '6-((2-(dimethylamino)ethyl)amino)-3-hydroxy-7H-indeno[2,1-c]quinolin-7-onedihydrochloride', '6-[2-(dimethylamino)ethylamino]-5H-indeno[2,1-c]quinoline-3,7-dione dihydrochloride', '6-[2-(dimethylamino)ethylamino]-5H-indeno[2,1-c]quinoline-3,7-dione;dihydrochloride', 'BMS-247615 dihydrochloride;TAS103 dihydrochloride;TAS 103 dihydrochloride;BMS247615 dihydrochloride;BMS 247615 dihydrochloride', 'TAS-103', 'TAS-103 (dihydrochloride)', '174634-09-4']	333.147727	1.3644199999999995	missing	mcebio	pluskal_mce_1D2_J5_id
HBOJWAYLSJLULG-UHFFFAOYSA-N	HBOJWAYLSJLULG	CNCCN1CCC(OCc2ccccc2)CC1	CNCCN1CCC(OCc2ccccc2)CC1	MS049	['MS049', '1502816-23-0', 'N-methyl-2-(4-phenylmethoxypiperidin-1-yl)ethanamine', 'CHEMBL3961701', '{2-[4-(BENZYLOXY)PIPERIDIN-1-YL]ETHYL}(METHYL)AMINE', 'GTPL9529', 'SCHEMBL22854624', 'BCP20715', 'CKC81623', 'EX-A1395', 'BDBM50194756', 'AKOS032944955', 'CS-5861', 'MS-049; MS 049', 'compound 17 [PMID: 27584694]', 'NCGC00480748-01', 'MS-23521', 'HY-100360', 'F77357', '2-(4-(Benzyloxy)piperidin-1-yl)-N-methylethanamine', 'MS049', 'MS049', '1502816-23-0']	248.188863	1.83229	positive	mcebio	pluskal_mce_1D2_J5_id
POADTFBBIXOWFJ-VWLOTQADSA-N	POADTFBBIXOWFJ	CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O	Karenitecin	"['Karenitecin', 'Cositecan', '203923-89-1', 'BNP1350', 'Karentecin', 'Karenitecin (Cositecan)', 'BNP 1350', 'BNP-1350', 'Cositecan [USAN]', 'Cositecan;BNP 1350', ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-11-[2-(trimethylsilyl)ethyl]-, (4S)-"", '24R60NVC41', 'Cositecan (USAN)', 'Karenitecin (TN)', '(19S)-19-ethyl-19-hydroxy-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', ""(S)-4-ethyl-4-hydroxy-11-(2-(trimethylsilyl)ethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione."", 'UNII-24R60NVC41', 'Cositecan [USAN:INN]', 'DB 172', 'COSITECAN [INN]', 'COSITECAN [MI]', 'COSITECAN [WHO-DD]', 'SCHEMBL2315201', '7-Trimethylsilylethylcamptothecin', 'CHEMBL1997373', 'DTXSID90174340', 'CHEBI:177492', 'POADTFBBIXOWFJ-VWLOTQADSA-N', 'NSC710270', 'AKOS040741401', 'DB05806', 'NSC-710270', 'HY-14812', 'MS-28131', 'NCI60_038797', 'CS-0003573', 'NS00073515', 'D09327', 'G13583', 'Q27095699', ""(4S)-4-ETHYL-4-HYDROXY-11-(2-(TRIMETHYLSILYL)ETHYL)-1,12-DIHYDRO-14H- PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H)-DIONE"", ""(4S)-4-Ethyl-4-hydroxy-11-(2-(trimethylsilyl)ethyl)-1,12-dihydro-14H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H)-dione"", ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 4-ETHYL-4-HYDROXY- 11-(2- (TRIMETHYLSILYL)ETHYL)-, (4S)-"", ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-11-(2-trimethylsilyl)ethyl)-, (4S)-"", 'Cositecan; BNP 1350', 'Karenitecin', 'Karenitecin', '203923-89-1']"	448.181834	3.832910000000002	positive	mcebio	pluskal_mce_1D2_J5_id
JBKPUQTUERUYQE-UHFFFAOYSA-O	JBKPUQTUERUYQE	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=NO	pralidoxime	['pralidoxime', 'Duodote', 'Atnaa', 'N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine', 'Spectrum_001144', 'Prestwick0_000943', 'Prestwick1_000943', 'Spectrum2_000921', 'Spectrum3_001498', 'Spectrum4_000323', 'CHEMBL1420', 'KBioGR_000665', 'KBioSS_001624', 'DivK1c_000770', 'SPBio_000822', 'SPBio_003065', 'N-methyl-pyridinium-2-aldoxime', 'GTPL4652', 'KBio1_000770', 'KBio2_001624', 'KBio2_004192', 'KBio2_006760', 'KBio3_002615', 'NINDS_000770', '[(1-methyl-1,2-dihydropyridin-2-ylidene)methyl](oxo)azanium', 'CHEBI:8354', '94-63-3', 'Pralidoxime (iodide)', 'pralidoxime iodide', '2-PAM iodide', 'Protopam iodide', 'Pralidoxime methiodide', 'PAM (pharmaceutical)', 'Pyridine-2-aldoxime methiodide', 'Pralidoximi iodidum', 'Pyridin-2-aldoxin', '2-Pyridine aldoxymethiodide', 'Pyridine aldoxime methiodide', '2-Formyl-1-methylpyridinium iodide oxime', '2-Pyridinaldoxime methiodide', '2-Pyridylaldoxime methiodide', 'NSC-7760', 'Iodure de pralidoxime', 'Ioduro de pralidoxima', '2-Pyridinealdoxime methiodide', '2-Pyridine aldoxime iodomethylate', '2-Pyridine aldoxime methyl iodide', 'Pyridine-2-aldoxime methyl iodide', 'N-Methylpyridine-2-aldoxime iodide', '2-PAM', '2-Pyridinaldoxim methojodid', 'N-Methylpyridinium-2-aldoxime iodide', 'Pyridinium-2-aldoxime N-methyliodide', '1-Methyl-2-hydroxyiminomethylpyridinium iodide', '1-Methyl-2-aldoximinopyridinium iodide', 'GS 1043', '2-Formyl-N-methylpyridinium oxime iodide', '2-Pyridinecarboxaldehyde aldoxime methiodide', '2-Hydroxyiminomethyl-1-methylpyridinium iodide', '2-(Hydroximinomethyl)-1-methylpyridinium iodide', 'MLS000069660', '7H254VC0NT', 'Pyridinium, oxime', 'NSC-40164', '2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium iodide', 'SMR000059202', 'p-2-Am', 'Pyridinium, iodide, oxime', '(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;iodide', 'Pyridinium, 2-((hydroxyimino)methyl)-1-methyl-, iodide', 'WLN: T6KJ A1 B1UNQ &Q &I', 'Pyridin-2-aldoxin [Czech]', 'Pralidossima joduro', 'Pralidossima joduro [DCIT]', 'NSC7760', '2-Pyridine aldoxime methiodide', 'Pralidoximi iodidum [INN-Latin]', 'Iodure de pralidoxime [INN-French]', 'EINECS 202-349-6', 'Pralidoxime iodide [USAN:INN:JAN]', '2-Pyridinaldoxim methojodid [German]', 'Ioduro de pralidoxima [INN-Spanish]', 'NSC 40164', 'CHEBI:32038', 'UNII-7H254VC0NT', 'AI3-21251', 'Pyridinium, 2-formyl-1-methyl-, iodide, oxime', 'MFCD00011982', 'Opera_ID_246', 'PAM (TN)', 'SCHEMBL122695', 'PRALIDOXIME IODIDE [MI]', 'Pralidoxime iodide (JAN/USAN)', 'PRALIDOXIME IODIDE [INN]', 'PRALIDOXIME IODIDE [JAN]', 'HY-B1738A', 'PRALIDOXIME IODIDE [USAN]', 'HMS3886E13', 'PRALIDOXIME IODIDE [MART.]', 'NSC40164', 'PRALIDOXIME IODIDE [WHO-DD]', '2-Pyridinealdoxime methiodide, 99%', 'AKOS015892105', 'CCG-267082', 'AS-60018', 'CS-0099653', 'D01572', '1-METHYL-2-HYDROXYIMINOETHYLPYRIDINIUM IODIDE', 'W-100190', '2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium iodide', '2-[(E)-(hydroxyimino)methyl]-1-methylpyridin-1-ium iodide', '74070-01-2', 'pralidoxime', 'Pralidoxime (iodide)', '94-63-3']	137.070939	0.2644899999999998	positive	mcebio	pluskal_mce_1D2_J5_id
MOYKHGMNXAOIAT-JGWLITMVSA-N	MOYKHGMNXAOIAT	O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12	O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	ISOSORBIDE DINITRATE	"['ISOSORBIDE DINITRATE', '87-33-2', 'Sorbidnitrate', 'Isordil', 'Sorbide nitrate', 'Dinitrosorbide', 'Nitrosorbide', 'Sorbitrate', 'Dilatrate-SR', 'Carvasin', 'Sorbidilat', 'Vascardin', 'Flindix', 'Isoket', 'Isorbid', 'ISDN', 'Claodical', 'Corosorbide', 'Nitrosorbid', 'Nitrosorbon', 'Sorbangil', 'Vasodilat', 'Vasorbate', 'Carvanil', 'Cedocard', 'Cornilat', 'Coronex', 'Difutrat', 'Harrical', 'Isotrate', 'Korodil', 'Lomilan', 'Myorexon', 'Resoidan', 'Rigedal', 'Sorbislo', 'Sorbonit', 'Sorquad', 'Tinidil', 'Cardis', 'Emoper', 'Maycor', 'Nosim', 'Xanyl', 'Sorbide, dinitrate', 'Isordil Tembids', 'Rifloc Retard', 'D-Isosorbide dinitrate', 'Dilatrate', 'Iso-Bid', 'Dinitroisosorbide', 'Cardio 10', 'Astridine', 'Isochron', 'Dianhydrosorbitol 2,5-dinitrate', 'Isosorbide 2,5-dinitrate', 'Dignionitrat', 'Sorbidinitrate', 'Angidil', 'Corovliss', 'Diniket', 'Disorlon', 'Isodinit', 'Langoran', 'Laserdil', 'Sorbide', 'Sorquat', 'Sorbidi nitras', 'EureCor', 'Dilatrate SR', 'Isosorbidi nitras', 'Iso-Puren', 'Iso-Mack', 'IBD 20', 'Isosorbidi dinitras', 'Sorate-5', 'Isostat', 'Sorate-10', ""Dinitrate d'isosorbide"", 'Dinitrato de isosorbida', 'Sorbide T.D.', 'Cedocard Retard', 'D-Glucitol, 1,4:3,6-dianhydro-, dinitrate', '1,4:3,6-Dianhydrosorbitol 2,5-dinitrate', 'Isomannide-dinitrate', 'SST-101', '1,4:3,6-Dianhydro-D-glucitol dinitrate', 'CCRIS 1910', 'HSDB 3417', 'Isosorbidi dinitras [INN-Latin]', 'EINECS 201-740-9', ""Dinitrate d'isosorbide [INN-French]"", 'NSC 80038', 'NSC-80038', 'Dinitrato de isosorbida [INN-Spanish]', 'CHEBI:6061', 'UNII-IA7306519N', 'NSC80038', 'Glucitol, 1,4:3,6-dianhydro-, dinitrate, D-', 'IA7306519N', 'Isomak R', 'Cardonit 40', 'DTXSID0045832', 'Frandol', 'C01DA08', 'EC 201-740-9', '1,4:3,6-dianhydro-2,5-di-O-nitro-D-glucitol', '(3R,3aS,6S,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate', 'Isoket retard 40', 'ISD', 'Isoket Retard 120', 'BIDIL COMPONENT ISOSORBIDE DINITRATE', 'ISOSORBIDE DINITRATE COMPONENT OF BIDIL', 'Isosorbide dinitrate [USAN:USP:INN:BAN:JAN]', 'Isosorbide dinitrato', 'Dinitrate, Isosorbide', 'Isosorbide dinitrato [DCIT]', 'DTXCID8025832', '1246815-45-1', 'Isosorbidi dinitras (INN-Latin)', ""Dinitrate d'isosorbide (INN-French)"", 'ISOSORBIDE DINITRATE (MART.)', 'ISOSORBIDE DINITRATE [MART.]', 'Dinitrato de isosorbida (INN-Spanish)', 'TYB 3215', 'Diluted isosorbide dinitrate', 'SDM No. 40', 'SDM No. 50', 'SMR000857256', 'Isordil (TN)', 'ISOSORBIDE DINITRATE (USP IMPURITY)', 'ISOSORBIDE DINITRATE [USP IMPURITY]', 'Dilatrate-sr (TN)', 'Isosorbide dinitrate (USAN:USP:INN:BAN:JAN)', 'SR-05000001658', 'UN2907', 'IsordilTitradose', '(3R,3aS,6S,6aS)-hexahydrofuro[3,2-b]furan-3,6-diyl dinitrate', 'CAS-87-33-2', 'Prestwick_81', 'NCGC00094703-01', 'isosorbide-dinitrate', '[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate', 'Spectrum_000163', '1,4:3, 6-Dianhydro-D-glucitol dinitrate', 'Prestwick0_000714', 'Prestwick1_000714', 'Prestwick2_000714', 'Prestwick3_000714', 'Spectrum2_001069', 'Spectrum3_000600', 'Spectrum4_000025', 'Spectrum5_001057', '1,4:3,6-Dianhydrosorbitol 2, 5-dinitrate', 'Isosorbide Dinitrate,(S)', 'Isosorbidi dinitras dilutes', 'Isosorbidi dinitras dilutus', 'Diluted-isosorbide dinitrate', 'SCHEMBL8253', 'CHEMBL6622', 'BSPBio_000927', 'BSPBio_002080', 'Isosorbide dinitrate, diluted', 'KBioGR_000429', 'KBioSS_000643', 'MLS001333561', 'MLS001333562', 'DivK1c_000436', 'SPECTRUM1500358', 'Isosorbide dinitrate, diluted-', 'SPBio_001058', 'SPBio_002848', 'Diluted isosorbide dinitrate rs', 'BPBio1_001021', 'GTPL7051', 'HMS501F18', 'KBio1_000436', 'KBio2_000643', 'KBio2_003211', 'KBio2_005779', 'KBio3_001580', 'ISOSORBIDE DINITRATE [MI]', 'NINDS_000436', 'HMS1570O09', 'HMS1920H15', 'HMS2091P05', 'HMS2097O09', 'HMS2230C09', 'HMS3714O09', 'ISOSORBIDE DINITRATE [INN]', 'ISOSORBIDE DINITRATE [JAN]', 'Pharmakon1600-01500358', 'ISOSORBIDE DINITRATE [HSDB]', 'ISOSORBIDE DINITRATE [USAN]', 'HY-B1409', '1,6-Dianhydro-D-glucitol dinitrate', 'ISOSORBIDE DINITRATE [VANDF]', 'Tox21_111317', 'CCG-40110', 'MFCD00868238', 'NSC757080', '1,6-Dianhydrosorbitol 2,5-dinitrate', 'ISOSORBIDE DINITRATE [WHO-DD]', 'AKOS015895227', 'AKOS015960761', 'AKOS015994784', 'Tox21_111317_1', 'DB00883', 'GS-6631', 'Isosorbide dinitrate (JP17/USP/INN)', 'NSC-757080', 'IDI1_000436', 'NCGC00178830-01', 'NCGC00178830-02', 'NCGC00178830-05', 'AC-12153', 'D-Glucitol,4:3,6-dianhydro-, dinitrate', 'ISOSORBIDE DINITRATE [ORANGE BOOK]', 'SBI-0051421.P003', 'AB00513900', 'CS-0013129', 'DILUTED-ISOSORBIDE DINITRATE [WHO-IP]', 'Glucitol,4:3,6-dianhydro-, dinitrate, D-', 'NS00001490', 'C07456', 'D00516', 'EN300-222758', 'H10018', 'AB00052026_07', 'Glucitol, 1,4:3, 6-dianhydro-, dinitrate, D-', 'ISOSORBIDI DINITRAS DILUTUS [WHO-IP LATIN]', 'Q179748', 'SR-05000001658-1', 'SR-05000001658-3', 'SR-05000001658-5', 'W-104033', 'Z2044782386', 'ISOSORBIDE MONONITRATE, DILUTED IMPURITY B [EP IMPURITY]', '(3S,3aS,6R,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate', '[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate', '[(3S,3aS,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl] nitrate', '54650-95-2', 'Isomannide dinitrate', '3,6-Dianhydro-D-glucitol dinitrate ;  Dilatrate-SR', 'ISOSORBIDE DINITRATE', 'Isosorbide dinitrate', '87-33-2']"	236.028065	-1.0622000000000005	missing	mcebio	pluskal_mce_1D2_J5_id
ZPCCSZFPOXBNDL-ZSTSFXQOSA-N	ZPCCSZFPOXBNDL	COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	acetylspiramycin	['acetylspiramycin', 'Spiramycin II', '24916-51-6', 'Foromacidin B', 'Acetylspiramycin (ASPM)', 'Acetylspiramycin (TN)', 'A-SPM', '05298J5WMU', 'ASPM', 'Acetylspiramycin,(S)', 'Acetylspiramycin (JP16)', 'Acetylspiramycin (JP17)', 'SPIRAMYCIN II [MI]', 'Spiramycin II;Foromacidin B', 'SPIRAMYCIN 2 [WHO-DD]', 'CHEMBL4303354', 'MolPort-006-069-287', 'ZPCCSZFPOXBNDL-ZSTSFXQOSA-N', '9-O-[(2R,5S,6R)-5-(Dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-3-acetate-leucomycin V', 'HY-B1916', 'MFCD01684079', 's3618', 'AKOS030573278', 'CCG-270557', 'CS-8190', 'AC-32597', 'D02420', 'SR-01000872573', 'SR-01000872573-1', '[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate', '[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate', 'Spiramycin B; Spiramycin II; Foromacidin B', 'acetylspiramycin', 'Acetylspiramycin', '24916-51-6']	884.52457	2.895900000000012	missing	mcebio	pluskal_mce_1D2_J5_id
LIYLTQQDABRNRX-UHFFFAOYSA-N	LIYLTQQDABRNRX	O=C(O)C1(c2cc(F)c(-c3cc(Cl)c(Cl)cc3)cc2)CC1	O=C(O)C1(c2cc(F)c(-c3cc(Cl)c(Cl)cc3)cc2)CC1	749269-83-8	"['749269-83-8', 'CHF 5074', 'Itanapraced', 'CHF-5074', 'CHF5074', '1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid', ""1-(3',4'-dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid"", 'C35RF1MWQZ', 'CHEMBL196945', 'CHF5074;CSP-1103', ""1-(3',4'-Dichloro-2-Fluorobiphenyl-4-Yl)cyclopropanecarboxylic Acid"", ""Cyclopropanecarboxylic acid, 1-(3',4'-dichloro-2-fluoro(1,1'-biphenyl)-4-yl)-"", 'UNII-C35RF1MWQZ', 'GHF-5074', 'H50', 'ITANAPRACED [INN]', 'ITANAPRACED [WHO-DD]', 'SCHEMBL407631', 'GTPL7339', 'CSP1103', 'DTXSID30225901', 'LIYLTQQDABRNRX-UHFFFAOYSA-N', 'HMS3886F13', 'BCP30410', 'CSP-1103', 'EX-A1963', 'ZEB26983', 'BDBM50172482', 's7323', 'AKOS026750398', 'CS-5022', 'SB16945', 'NCGC00408905-01', 'AC-36860', 'AS-16850', 'DA-34983', 'HY-14399', 'Q27075958', ""1-(3'',4''-Dichloro-2-fluoro-biphenyl-4-yl)-cyclopropanecarboxylic acid"", ""1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropane carboxylic acid"", 'CHF-5074; CHF5074; Itanapraced; CSP-1103; CSP1103; CSP 1103', ""1-(3',4'-dichloro-2-fluoro[1,1'-biphenyl]-4-yl)-cyclopropanecarboxylic acid"", ""1-{3',4'-DICHLORO-2-FLUORO-[1,1'-BIPHENYL]-4-YL}CYCLOPROPANE-1-CARBOXYLIC ACID"", 'FT-0708261', 'CHF5074; CSP-1103', '749269-83-8', 'Itanapraced', '749269-83-8']"	324.012013	4.480970000000003	negative	mcebio	pluskal_mce_1D2_J5_id
QYYZXEPEVBXNNA-QGZVFWFLSA-N	QYYZXEPEVBXNNA	CC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	CC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	AZD-0284	['AZD-0284', '2101291-07-8', 'AZD0284', 'UNII-5G4XF6VU2Y', '5G4XF6VU2Y', 'CHEMBL4864604', '(R)-2-acetyl-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-5-(methylsulfonyl)isoindoline-1-carboxamide', '(1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide', '(1R)-2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide', '1H-Isoindole-1-carboxamide, 2-acetyl-2,3-dihydro-5-(methylsulfonyl)-N-(4-(2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl)phenyl)-, (1R)-', 'SCHEMBL18939754', 'GTPL11711', 'AZD 0284 [WHO-DD]', 'QYYZXEPEVBXNNA-QGZVFWFLSA-N', 'EX-A5140', 'BDBM50575029', 'AKOS040741191', 'AT10695', 'compound 20 [PMID: 34464130]', 'AC-36918', 'MS-29705', 'HY-120384', 'CS-0077736', '(1R)-2-acetyl-N-[4-(1, 1, 1, 3, 3, 3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-1, 3-dihydroisoindole-1-carboxamide', 'VCH', 'AZD-0284', 'AZD-0284', '2101291-07-8']	524.084062	2.79145	both	mcebio	pluskal_mce_1D2_J6_id
LZWUNZRMANFRAO-UHFFFAOYSA-N	LZWUNZRMANFRAO	O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1	O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1	293753-05-6	['293753-05-6', 'SR3335', 'SR-3335', 'N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-thiophenesulfonamide', 'N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiophene-2-sulfonamide', '2-Thiophenesulfonamide, N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-', 'N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)thiophene-2-sulfonamide', 'N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-2-thiophenesulfonamide', 'C13H9F6NO3S2', 'LZWUNZRMANFRAO-UHFFFAOYSA-N', 'MLS003126319', 'CHEMBL3218916', 'SCHEMBL12334063', 'CHEBI:92371', 'DTXSID70368245', 'HMS3740K07', 'ML176', 'BCP13177', 'EX-A5630', 'MFCD02724814', 's2969', 'AKOS030526772', 'CS-1044', 'SR 3335', 'SR3335?', 'NCGC00378899-02', 'NCGC00378899-03', 'AC-32811', 'AS-74314', 'HY-14413', 'SMR001835204', 'C74505', 'EN300-7384569', 'A858110', 'SR-06000113335-2', 'Q27164113', 'Z56820858', 'SR-3335;SR 3335; ML 176; ML-176; ML176', '2-Thiophenesulfonamide, N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-?', 'N-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-propanyl)phenyl]-2-thiophenesulfonamide', 'N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}thiophene-2-sulfonamide', 'Thiophene-2-sulfonic acid [4-(2,2,2-trifluoro-1-hydroxy-1-trifluoroMethyl-ethyl)-phenyl]-aMide', 'ML 176', 'ML-176;SR 3335;SR-3335;ML176;ML 176', '293753-05-6', 'SR3335', '293753-05-6']	404.992804	3.3177700000000003	negative	mcebio	pluskal_mce_1D2_J6_id
GIIZNNXWQWCKIB-UHFFFAOYSA-N	GIIZNNXWQWCKIB	OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1	OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1	Salmeterol	"['Salmeterol', '89365-50-4', 'Serevent', 'Astmerole', 'Aeromax', 'Salmeterolum [Latin]', 'Salmeterolum', 'GR 33343X', '2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol', 'SALMATEROL', 'SN408D', 'HSDB 7315', 'UNII-2I4BC502BT', 'GR 33343 X', '2I4BC502BT', 'DTXSID6023571', 'GR-33343-X', '2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol', '(+-)-4-Hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol', 'DTXCID803571', 'CHEBI:64064', 'Salmeterolum (Latin)', '1,3-Benzenedimethanol, 4-hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-', '4-(1-hydroxy-2-(6-(4-phenylbutoxy)hexylamino)ethyl)-2-(hydroxymethyl)phenol', '2-(hydroxymethyl)-4-[1-hydroxy-2-({6-[(4-phenylbutyl)oxy]hexyl}amino)ethyl]phenol', '4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol', 'SMR000466295', 'SR-01000076139', 'Salmeterol (USAN/INN)', 'Salmeterol [USAN:INN:BAN]', '(rs)-salmeterol', 'NCGC00025247-01', '(+-)-salmeterol', '3-Benzenedimethanol, 4-hydroxy-?1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-; 1,3-Benzenedimethanol, 4-hydroxy-?1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (+/-)-; GR 33343X; Salmeterol; GR 33343X', '4-hydroxy-alpha1-', ""(+-)-4-Hydroxy-alpha'-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol"", 'CPD000466295', 'SALMETEROL [MI]', 'SALMETEROL [INN]', 'Prestwick3_000945', 'Salmeterol Dimer Impurity', 'SALMETEROL [HSDB]', 'SALMETEROL [USAN]', 'SALMETEROL [VANDF]', 'S 2692', 'SCHEMBL4767', 'CHEMBL1263', 'SALMETEROL [WHO-DD]', 'Lopac0_001100', 'BSPBio_000910', 'GTPL559', 'MLS000759000', 'MLS001424322', '(+/-)-4-hydroxy-alpha1-', 'BPBio1_001002', 'CHEBI:9011', 'Salmeterol Xinafoate Impurity 1', 'BDBM25771', 'R03AC12', 'HMS2052H13', 'HMS2090E17', 'HMS2097N12', 'HMS3268K19', 'HMS3394H13', 'HMS3412P13', 'HMS3714N12', 'HMS3886G10', 'AMY37616', 'BCP04199', 'EX-A4409', 'GR33343XGR33343X', 'Tox21_113584', 'MFCD00867037', 's5527', 'AKOS005561914', 'CCG-101194', 'CCG-205176', 'DB00938', 'NC00444', 'SDCCGSBI-0633788.P001', '1,3-Benzenedimethanol, 4-hydroxy-.alpha.1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-', 'MRF-0000468', 'NCGC00015938-03', 'NCGC00025247-02', '1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-', '1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl-, (+-)-', 'AS-56157', 'HY-14302', 'Salmeterol 100 microg/mL in Acetonitrile', 'CAS-89365-50-4', 'AB00513972', 'NS00010340', 'C07241', 'C77008', 'D05792', 'AB00513972-07', 'EN300-18530979', 'L000532', 'Q424333', 'Q-101428', 'SR-01000076139-2', 'SR-01000076139-6', 'BRD-A01320529-001-05-9', '2-hydroxymethyl-4-{1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl}phenol', '(RS)-4-hydroxy-alpha(1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol', '( inverted question mark) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol; GR 33343X', '(+-)-4-hydroxy-alpha(1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha(1)-diol', '1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylol-phenol', 'Fluticasonepropiponate', 'STK629186', 'FT-0674508', 'FT-0674509', '5-[2-[6-(4-Phenylbutoxy)hexylamino]-1-hydroxyethyl]-2-hydroxybenzenemethanol', 'GR33343X', 'Salmeterol', 'Salmeterol', '89365-50-4']"	415.272259	3.4808600000000025	both	mcebio	pluskal_mce_1D2_J6_id
YBAWYTYNMZWMMJ-UHFFFAOYSA-N	YBAWYTYNMZWMMJ	Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2	Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2	Idalopirdine	['Idalopirdine', '467459-31-0', 'Lu AE58054', 'LU-AE58054', '1H-Indole-3-ethanamine, 6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]-', 'LU AE 58054', '2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine', '59WCJ0YNWM', 'SGS518', 'Idalopirdine(Lu-AE-58054)', 'LU AE-58054', 'LU-AE-58054', 'LY483518', 'LY-483518', '2-(6-FLUORO-1H-INDOL-3-YL)-N-(3-(2,2,3,3-TETRAFLUOROPROPOXY)BENZYL)ETHAN-1-AMINE', 'N-(2-(6-Fluoro-1H-indol-3-yl)ethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzylamine', 'UNII-59WCJ0YNWM', 'Idalopirdine [USAN:INN]', 'Idlopirdine', '1H-INDOLE-3-ETHANAMINE, 6-FLUORO-N-((3-(2,2,3,3-TETRAFLUOROPROPOXY)PHENYL)METHYL)-', 'Idalopirdine [USAN]', 'Idalopirdine (USAN/INN)', 'IDALOPIRDINE [INN]', 'Lu AE58054;Idalopirdine', 'IDALOPIRDINE [WHO-DD]', 'SCHEMBL762762', 'GTPL8689', 'CHEMBL3286580', 'EX-A844', 'DTXSID201026015', 'BCP08339', 'BDBM50019754', 'MFCD18633269', 'AKOS028114439', 'CS-1347', 'DB11957', 'SB16535', 'NCGC00378842-04', 'AC-30941', 'DA-21188', 'HY-14338', 'TS-09585', 'NS00073101', 'D10710', 'Q855545', '1H-Indole-3-ethanamine,6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]-', 'FT-0700312', 'N-[3-(2,2,3,3-Tetrafluoropropoxy)benzyl]-6-fluoro-1H-indole-3-ethanamine', '467458-02-2', 'Idalopirdine Hydrochloride', 'Lu AE58054 Hydrochloride', 'Idalopirdine HCl', 'Lu AE 58054 Hydrochloride', 'LU AE-58054 hydrochloride', 'Lu AE58054 HCl', 'UNII-545BT5182Y', '545BT5182Y', '2-(6-fluoro-1H-indol-3-yl)-N-(3-(2,2,3,3-tetrafluoropropoxy)benzyl)ethanamine hydrochloride', 'N-(2-(6-Fluoro-1H-indol-3-yl)ethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzylamine hydrochloride', '467458-02-2 (HCl)', 'Idalopirdine hydrochloride (JAN)', 'IDALOPIRDINE HYDROCHLORIDE [JAN]', '[2-(6-fluoro-1H-indol-3-yl)ethyl]({[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl})amine hydrochloride', '2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride', 'Lu AE58054 (Hydrochloride)', 'Lu AE58054 HCl salt', 'C20H20ClF5N2O', 'SCHEMBL2537808', 'DTXSID30610494', 'BCP14749', 'EX-A3766', 'HY-14338A', 'AKOS030526816', 'CS-1359', 'AS-58432', 'DA-21189', 'FT-0762586', 'A14356', 'C75246', 'D10747', 'Idalopirdine Hydrochloride;Lu AE 58054 Hydrochloride', 'Q27261170', '1H-INDOLE-3-ETHANAMINE, 6-FLUORO-N-[[3-(2,2,3,3-TETRAFLUOROPROPOXY)PHENYL]METHYL]-, HYDROCHLORIDE (1:1)', '1H-INDOLE-3-ETHANAMINE,6-FLUORO-N-[[3-(2,2,3,3-TETRAFLUOROPROPOXY)PHENYL]METHYL]-,HYDROCHLORIDE', '2-(6-fluoro-1H-indol-3-yl)-N-(3-(2,2,3,3-tetrafluoropropoxy)benzyl)ethan-1-amine hydrochloride', '2-(6-Fluoro-1H-indol-3-yl)-N-{[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl}ethan-1-amine--hydrogen chloride (1/1)', '2-(6-Fluoro-1H-indol-3-yl)-N-{[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl}ethan-1-amine-hydrogen chloride (1:1)', 'Idalopirdine', 'Idalopirdine Hydrochloride', '467458-02-2']	398.141754	3.918250000000002	both	mcebio	pluskal_mce_1D2_J6_id
OMZYUVOATZSGJY-UHFFFAOYSA-N	OMZYUVOATZSGJY	Brc1c(Br)c2n[nH]nc2c(Br)c1Br	Brc1c(Br)c2n[nH]nc2c(Br)c1Br	17374-26-4	['17374-26-4', '4,5,6,7-tetrabromobenzotriazole', 'TBB', '4,5,6,7-Tetrabromo-1H-benzotriazole', 'TBBt', '4,5,6,7-tetrabromo-2H-benzotriazole', '4,5,6,7-Tetrabromo-1H-benzo[d][1,2,3]triazole', 'TETRABROMO-2-BENZOTRIAZOLE', '4,5,6,7-Tetrabromo-2-azabenzimidazole', 'Casein Kinase II Inhibitor I', 'CK2 Inhibitor', '1H-Benzotriazole, 4,5,6,7-tetrabromo-', 'NSC 231634', 'CHEMBL177820', 'MFCD06411399', 'NSC231634', 'TBB;TBBT', '1p5e', 'SCHEMBL263343', 'GTPL9372', 'STO170', 'SCHEMBL16463781', 'BDBM11323', 'DTXSID20274322', 'BDBM420315', 'HMS2043P01', 'HMS3229D01', 'HMS3262L12', 'HMS3268H06', 'HMS3413A16', 'HMS3677A16', 'BCP04100', 'TBB (NSC 231634)', 'TBB, >=98% (HPLC), solid', 'Tox21_500935', 'HSCI1_000172', 's5265', 'AKOS015951304', 'AKOS026750603', 'CCG-222239', 'CS-1079', 'DB04462', 'LP00935', 'NSC-231634', 'SDCCGSBI-0207141.P002', 'NCGC00092352-01', 'NCGC00092352-02', 'NCGC00092352-03', 'NCGC00092352-04', 'NCGC00261620-01', '1H-Benzoriazole, 4,5,6,7-tetrahydro-', 'AC-33147', 'AS-16678', 'HY-14394', 'BCP0726000105', 'DB-099581', 'NS00069466', 'T2920', '4,5,6,7-tetrabromo-1h-1,2,3-benzotriazole', 'K00040', '1H-1,2,3-benzotriazole, 4,5,6,7-tetrabromo-', 'A907699', 'Casein Kinase II Inhibitor I - CAS 17374-26-4', 'J-010940', 'BRD-K97118047-001-01-2', 'BRD-K97118047-001-02-0', 'BRD-K97118047-001-03-8', 'Q27095242', 'FT-0674939', 'TBB;1H-Benzotriazole,4,5,6,7-tetrabromo-', 'NSC 231634; Casein Kinase II Inhibitor I', '17374-26-4', 'TBB', '17374-26-4']	430.690395	3.57948	negative	mcebio	pluskal_mce_1D2_J6_id
QYTBBBAHNIWFOD-NRFANRHFSA-N	QYTBBBAHNIWFOD	CCC(NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1	CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1	Pavinetant	['Pavinetant', '941690-55-7', 'AZD2624', 'AZD-2624', 'MLE-4901', 'AZD4901', 'MLE4901', 'Pavinetant [USAN]', 'UNII-3U471ZVC5K', '3U471ZVC5K', '4-Quinolinecarboxamide, 3-((methylsulfonyl)amino)-2-phenyl-N-((1S)-1-phenylpropyl)-', 'AZ124752520', 'AZD-4901', 'AZ12472520', 'AZ-12472520', '(S)-3-(methylsulfonamido)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide', '3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide', 'pavinetantum', 'AZD 2624', 'Pavinetant [WHO-DD]', 'PAVINETANT [INN]', 'Pavinetant (USAN/INN)', 'Azd 4901', 'GTPL5775', 'SCHEMBL3587478', 'CHEMBL3545233', 'DTXSID10916204', 'AZD 4901 [WHO-DD]', 'CHEBI:140478', 'QYTBBBAHNIWFOD-NRFANRHFSA-N', 'EX-A3419', 'AZ4901', 'BDBM50180193', 'AKOS032946112', 'CS-7979', 'DB11692', 'HY-14432', 'MS-28421', 'NS00072517', 'D11345', 'G14101', 'MLE-4901; AZD2624; AZD4901', 'Q27074725', '3-((methylsulfonyl)amino)-2-phenyl-n-(1-phenylpropyl)quinolin-4-carboxamide', '3-[(methanesulfonyl)amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide', '3-[(methylsulfonyl)amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinolin-4-carboxamide', '3-[(Methylsulfonyl)amino]-2-phenyl-N-[(1S)-1-phenylproyl]quinolin-4-carboxamide', '3-methanesulfonamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide', 'Pavinetant', 'Pavinetant', '941690-55-7']	459.161663	3.8559300000000034	both	mcebio	pluskal_mce_1D2_J6_id
VXMOONUMYLCFJD-DHLKQENFSA-N	VXMOONUMYLCFJD	COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1	barnidipine	"['barnidipine', '104713-75-9', 'Mepirodipine', 'Vasexten', 'Barnidipine [INN]', '(S)-3-((S)-1-Benzylpyrrolidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'YM 09730', '2VBY96ASWJ', 'Barnidipine (INN)', '104713-75-9 (free base)', ""(+)-(3'S,4S)-1-Benzyl-3-pyrrolidinyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate"", 'Libradin', 'Barnidipino', 'Barnidipinum', 'C27H29N3O6', 'UNII-2VBY96ASWJ', 'Barnidipinum [INN-Latin]', 'Barnidipino [INN-Spanish]', 'Vasexten (TN)', 'BARNIDIPINE [MI]', 'SCHEMBL49302', 'BARNIDIPINE [WHO-DD]', 'CHEMBL2103761', 'CHEMBL2110040', 'YM-09730-5(Free base)', 'CHEBI:135793', 'VXMOONUMYLCFJD-DHLKQENFSA-N', 'BCP07244', 'BDBM50088384', 'AKOS025311247', 'DB09227', 'HY-107322A', '5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'TS-09682', 'CS-0062940', 'NS00073183', 'S0870', 'D07494', 'Q925327', ""(+)-(3\\'S,4S)-1-Benzyl-3-pyrrolidinyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate"", '104757-53-1', 'Barnidipine (hydrochloride)', 'barnidipine hydrochloride', 'Barnidipine HCl', 'Mepirodipine hydrochloride', 'Barnidipine hydrochloride [JAN]', '7LZ6R3AEM1', 'CHEMBL2093893', 'DTXSID8048654', '104757-53-1 (HCl)', 'Barnidipine hydrochloride (JAN)', '(S)-3-((S)-1-benzylpyrrolidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride', '3-((S)-1-benzylpyrrolidin-3-yl) 5-methyl (S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride', 'UNII-7LZ6R3AEM1', 'Cyress', 'Hypoca', 'YM730', 'Hypoca (TN)', 'YM-09730-5', 'barnidipinehydrochloride', 'LY198561', 'YM09730-5', 'NCGC00181772-01', 'YM 09730-5', 'SCHEMBL347963', 'CHEMBL2356712', 'DTXCID5028580', 'CHEBI:31253', 'BCP12810', 'Tox21_113010', 'BDBM50226128', 'EU-730', 'MFCD00915772', 'YM-730', 'BARNIDIPINE HYDROCHLORIDE [MI]', 'BARNIDIPINE HYDROCHLORIDE [MART.]', '(S-(R*,R*))-Methyl 1-(phenylmethyl)-3-pyrrolidinyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', 'BARNIDIPINE HYDROCHLORIDE [WHO-DD]', 'HY-107322', 'LY-198561', 'CAS-104757-53-1', 'CS-0028139', 'D01104', 'J-001245', 'Q27268545', ""(+)-(3'S,4S)-1-BENZYL-3-PYRROLIDINYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE HYDROCHLORIDE"", '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-pyrrolidinyl ester, hydrochloride, (S-(R*,R*))-', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-pyrrolidinyl ester, monohydrochloride, (S-(R*,R*))-', '5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride', 'Mepirodipine (hydrochloride); YM-09730-5', 'barnidipine', 'Barnidipine (hydrochloride)', '104757-53-1']"	491.205636	3.3302700000000014	both	mcebio	pluskal_mce_1D2_J6_id
MJKADKZSYQWGLL-UHFFFAOYSA-N	MJKADKZSYQWGLL	COc1c(OC)cc2C(c3ccc(N)cc3)=NNC(=O)Cc2c1	COc1c(OC)cc2C(c3ccc(N)cc3)=NNC(=O)Cc2c1	CFM-2	"['CFM-2', '178616-26-7', '1-(4-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one', ""1-(4'-AMINOPHENYL)-3,5-DIHYDRO-7,8-DIMETHOXY-4H-2,3-BENZODIAZEPIN-4-ONE"", '1-(4-Aminophenyl)-7,8-dimethoxy-3H-benzo[d][1,2]diazepin-4(5H)-one', '4H-2,3-Benzodiazepin-4-one, 1-(4-aminophenyl)-3,5-dihydro-7,8-dimethoxy-', 'CFM 2', 'NCGC00024988-01', 'Tocris-1082', 'Biomol-NT_000179', 'CFM2;CFM 2', 'BPBio1_001170', 'CHEMBL279218', 'SCHEMBL1056361', 'DTXSID10402591', 'CHEBI:107638', 'HMS3267G18', 'HMS3412G05', 'HMS3676G05', 'BCP23930', 'HB0179', 'AKOS024456374', 'CS-3625', 'NCGC00024988-02', 'HY-12503', 'MS-24535', 'E98695', 'A911180', 'SR-01000597376', 'J-011389', 'SR-01000597376-1', 'BRD-K42859542-001-01-7', 'BRD-K42859542-001-02-5', 'Q27185961', '(Z)-1-(4-aminophenyl)-7,8-dimethoxy-3H-benzo[d][1,2]diazepin-4(5H)-one', '1-(4-aminophenyl)-3,5-dihydro-7,8-dimethoxy-4h-2,3-benzodiazepin-4-one', '1-(4-Amino-phenyl)-7,8-dimethoxy-3,5-dihydro-benzo[d][1,2]diazepin-4-one', 'FT-0711883', 'CFM-2', 'CFM-2', '178616-26-7']"	311.126991	0.2411399999999995	positive	mcebio	pluskal_mce_1D2_J6_id
QHXLXUIZUCJRKV-UHFFFAOYSA-N	QHXLXUIZUCJRKV	Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cn(C6CC6)nc5)nn34)c(F)cc2n1	Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cn(C6CC6)nc5)nn34)c(F)cc2n1	Bozitinib	['Bozitinib', '1440964-89-5', 'Vebreltinib', 'PLB-1001', 'APL-101', 'Bozitinib (PLB-1001)', 'Vebreltinib [USAN]', '6-(1-cyclopropylpyrazol-4-yl)-3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine', 'CBT-101', 'CBI-3103', '2WZP8A9VFN', '1,2,4-Triazolo(4,3-b)pyridazine, 6-(1-cyclopropyl-1H-pyrazol-4-yl)-3-(difluoro(6- fluoro-2-methyl-2H-indazol-5-yl)methyl)-', '5-{[6-(1-cyclopropyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]difluoromethyl}-6-fluoro-2-methyl-2H-indazole', '6-(1-Cyclopropyl-1H-pyrazol-4-yl)-3-(difluoro(6-fluoro-2-methyl-2H-indazol-5- yl)methyl)-1,2,4-triazolo(4,3-b)pyridazine', '6-(1-Cyclopropyl-1H-pyrazol-4-yl)-3-(difluoro(6-fluoro-2-methyl-2H-indazol-5-yl)methyl)-[1,2,4]triazolo[4,3-b]pyridazine', 'UNII-2WZP8A9VFN', 'VEBRELTINIB [INN]', 'VEBRELTINIB [WHO-DD]', 'CHEMBL4650443', 'SCHEMBL15594471', 'GTPL11677', 'PLB1001', 'QHXLXUIZUCJRKV-UHFFFAOYSA-N', 'BDBM107096', 'EX-A5644', 's6762', 'WHO 11677', 'AKOS040732634', 'MS-27454', 'HY-125017', 'CS-0088607', 'US9695175, 44', 'A937089', 'PLB-1001;T-101; APL-101; CBI-3103', 'PLB-1001; CBT-101', 'Bozitinib', 'Bozitinib', '1440964-89-5']	424.137177	2.35653	both	mcebio	pluskal_mce_1D2_J6_id
LZMOSYUFVYJEPY-UHFFFAOYSA-N	LZMOSYUFVYJEPY	Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1	Clc1ccc(C2(c3ccc(-c4c[nH]nc4)cc3)CCNCC2)cc1	AT7867	['AT7867', '857531-00-1', '4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine', 'AT-7867', '4-(4-(1H-pyrazol-4-yl)phenyl)-4-(4-chlorophenyl)piperidine', 'Piperidine, 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]-', 'ERF7YL2CE2', 'pyrazole-based inhibitor 9', '4-(4-chlorophenyl)-4-(4-(1h-pyrazol-4-yl)phenyl)piperidine', 'CHEBI:82708', '857531-00-1 (free base)', 'Piperidine, 4-(4-chlorophenyl)-4-(4-(1H-pyrazol-4-yl)phenyl)-', 'GVP', 'UNII-ERF7YL2CE2', 'MLS006011001', 'CHEMBL428462', 'SCHEMBL1977655', 'BDBM16219', 'DTXSID00457772', 'LZMOSYUFVYJEPY-UHFFFAOYSA-N', 'BCPP000380', 'HMS3295K07', 'HMS3655A05', 'BCP02406', 'EX-A1799', 'AT-867', 's1558', 'AKOS025117574', 'BCP9000336', 'CCG-267891', 'CS-0218', 'DB07859', 'EX-8670', 'SB16559', 'NCGC00346549-01', 'NCGC00346549-06', 'AC-30293', 'AS-71158', 'HY-12059', 'SMR004702799', 'FT-0746989', 'NS00071191', 'SW219380-1', 'A24956', 'J-513483', 'BRD-K12040459-001-01-1', 'Q27097070', '4-(4-Chloro-phenyl)-4-[4(1H-pyrazol-4-yl)-phenyl]-piperidine', '4-(4-chloro-phenyl)-4-[4-(1H-pyrazol-4-yl)-phenyl]-piperidine', 'AT 7867', '1431697-86-7', 'AT7867 (dihydrochloride)', 'AT7867 dihydrochloride', '4-(4-Chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine dihydrochloride', '4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine;dihydrochloride', 'AT7867 2HCl', 'BCP30936', 'HY-12059A', 'CS-1197', 'MS-27092', 'A15006', 'F84907', 'A908285', 'AT-7867 dihydrochloride;AT 7867 dihydrochloride', 'AT 7867 Dihydrochloride; AT-7867 Dihydrochloride;AT7867 2HCl', '4-(4-(1H-Pyrazol-4-yl)phenyl)-4-(4-chlorophenyl)piperidine Dihydrochloride', 'AT7867', 'AT7867 (dihydrochloride)', '1431697-86-7']	337.134575	3.910160000000002	positive	mcebio	pluskal_mce_1D2_J6_id
YLFMCMWKHSDUCT-UHFFFAOYSA-N	YLFMCMWKHSDUCT	O=c1[nH]c2c(ccc(C(F)(F)F)c2)n1-c1c(O)ccc(C(F)(F)F)c1	O=c1[nH]c2c(ccc(C(F)(F)F)c2)n1-c1c(O)ccc(C(F)(F)F)c1	153587-01-0	"['153587-01-0', 'NS-1619', 'NS 1619', '1-(2-hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-2(3H)-one', 'NS1619', '1,3-Dihydro-1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-benzimidazol-2-one', 'C15H8F6N2O2', 'CHEMBL384903', '3-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one', '1-(2-hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', 'CHEBI:34879', ""1-(2'-Hydroxy-5'-trifluoromethylphenyl)-5-trifluoromethyl-2(3H)-benzimidazolone"", 'MFCD00928190', '1,3-dihydro-1-(2-hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-2H-Benzimidazol-2-one', '1-[2-HYDROXY-5-(TRIFLUOROMETHYL)PHENYL]-5-(TRIFLUOROMETHYL)-3H-1,3-BENZODIAZOL-2-ONE', '1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-dihydro-2h-benzimidazol-2-one', 'NS 1619, powder', 'Lopac-N-170', 'Lopac0_000892', 'BSPBio_001425', 'KBioGR_000145', 'KBioSS_000145', 'MLS002172485', 'GTPL4272', 'SCHEMBL2820871', 'BCBcMAP01_000241', 'KBio2_000145', 'KBio2_002713', 'KBio2_005281', 'KBio3_000289', 'KBio3_000290', 'DTXSID80165363', 'Bio2_000145', 'Bio2_000625', 'HMS1361H07', 'HMS1791H07', 'HMS1989H07', 'HMS2233C07', 'HMS3262D06', 'HMS3374I04', 'HMS3402H07', 'AMY36458', 'BCP23926', 'EX-A3548', 'Tox21_500892', 'BDBM50347497', 'HB1048', 'KC-127', 'AKOS016007330', 'CCG-204974', 'CS-3613', 'LP00892', 'SDCCGSBI-0050867.P002', '1-(2-Hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1H-benzo[d]imid azol-2(3H)-one', 'IDI1_033895', 'NCGC00015720-01', 'NCGC00015720-02', 'NCGC00015720-03', 'NCGC00015720-04', 'NCGC00015720-05', 'NCGC00015720-06', 'NCGC00015720-07', 'NCGC00015720-11', 'NCGC00094210-01', 'NCGC00094210-02', 'NCGC00094210-03', 'NCGC00094210-04', 'NCGC00261577-01', '2H-Benzimidazol-2-one, 1,3-dihydro-1-(2-hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-', 'AC-35355', 'AS-55902', 'HY-12496', 'SMR001254108', 'DB-043194', 'EU-0100892', 'N-170', 'N1191', 'A809445', 'SR-01000075337', 'J-009032', 'SR-01000075337-1', 'BRD-K54210043-001-02-0', 'Q27088047', '1-(2-Hydroxy-5-trifluoromethylphenyl)-5-trifluoromethyl-1,3-dihydro-2H-benzimidazol-2-one', '5-trifluoromethyl-2,3-dihydro-1-(5-trifluoromethyl-2-hydroxyphenyl)-1H-2-oxo-benzimidazole', '1,3-Dihydro-1-[2-hydroxy-5-(trifluo romethyl)phenyl]-5-(trifluoromethyl)-2H-benzimidazol-2-one', '1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'FT-0643507', '153587-01-0', 'NS-1619', '153587-01-0']"	362.048997	3.77163	negative	mcebio	pluskal_mce_1D2_J7_id
JBJIKUXUKSADFV-UHFFFAOYSA-N	JBJIKUXUKSADFV	O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1	O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1	J22352	['J22352', '2252395-44-9', 'CHEMBL4550214', '4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide', 'NSC-787281', 'SCHEMBL24031144', 'BDBM50507688', 'NSC787281', 'AKOS040733480', 'MS-27204', 'HY-126147', 'CS-0090795', 'G16734', 'J22352', 'J22352', '2252395-44-9']	415.153206	3.7804300000000026	both	mcebio	pluskal_mce_1D2_J7_id
IMXHGCRIEAKIBU-UHFFFAOYSA-N	IMXHGCRIEAKIBU	COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	WYE-354	['WYE-354', '1062169-56-5', 'methyl 4-[6-[4-(methoxycarbonylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate', 'WYE 354', 'methyl 4-(6-(4-((methoxycarbonyl)amino)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate', 'methyl 4-(6-(4-(methoxycarbonylamino)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate', 'WYE354', 'pyrazolo pyrimidine, 19', 'MLS006011008', 'SCHEMBL300431', 'CHEMBL561708', 'GTPL9361', 'BDBM35587', 'CHEBI:94742', 'DTXSID00657912', 'HMS3654N09', 'BCP02898', 'EX-A5295', 'AKOS027314120', 'CCG-264882', 'CS-0183', 'SB19260', 'NCGC00242484-01', 'NCGC00242484-02', 'NCGC00242484-09', '4-[6-[4-[(Methoxycarbonyl)amino]phenyl]-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinecarboxylic acid methyl ester', 'AC-28454', 'AS-55957', 'HY-12034', 'methyl 4-(6-{4-[(methoxycarbonyl)amino]phenyl}-4-(morpholin-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate', 'SMR004702806', 'BCP0726000260', 'DB-059456', 'S1266', 'SW219671-1', 'D83184', 'A925115', 'J-001552', 'J-514253', 'BRD-K77008974-001-01-6', 'Q27166532', 'mTOR Kinase Inhibitor II, WYE-354 - CAS 1062169-56-5', '4-[6-[4-(methoxycarbonylamino)phenyl]-4-(4-morpholinyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinecarboxylic acid methyl ester', '4-[6-[4-(methoxycarbonylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate', 'Methyl 4-[6-{4-[(methoxycarbonyl)amino]phenyl}-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate', 'FT-0675866', 'WYE-354', 'WYE-354', '1062169-56-5']	495.223017	1.34184	positive	mcebio	pluskal_mce_1D2_J7_id
OXHYRVSBKWIFES-WWSDOYNLSA-N	OXHYRVSBKWIFES	CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	137339-65-2	['137339-65-2', 'SFLLRNPNDKYEPF', 'Ser-phe-leu-leu-arg-asn-pro-asn-asp-lys-tyr-glu-pro-phe', 'Trap-14 peptide', 'SFLL', 'Res (42-55)', 'Trp (42-55)', 'Thrombin receptor peptide (42-55)', 'Thrombin receptor agonist peptide (42-55)', 'CHEMBL3184672', 'TRP42/55', 'AKOS024456449', 'NCGC00167230-01', 'TRAP; ThroMbin Receptor Agonist Peptide', 'AS-69870', 'PD077219', 'Thrombin Receptor Agonist - CAS 137339-65-2', 'L-Phenylalanine, L-seryl-L-phenylalanyl-L-leucyl-L-leucyl-L-arginyl-L-asparaginyl-L-prolyl-L-asparaginyl-L-alpha-aspartyl-L-lysyl-L-tyrosyl-L-alpha-glutamyl-L-prolyl-', 'L-Phenylalanine,l-seryl-L-phenylalanyl-L-Leucyl-L-Leucyl-L-arginyl-L-asparaginyl-L-prolyl-L-asparaginyl-L-a-aspartyl-L-Lysyl-l-tyrosyl-l-a-glutamyl-l-prolyl-', 'Thrombin Receptor Agonist Peptide', 'Thrombin Receptor Agonist', '137339-65-2', 'Sfllrnpndkyepf', '137339-65-2']	1738.86787	-5.912669999999953	missing	mcebio	pluskal_mce_1D2_J7_id
ZYDMZKPAPSZILB-WKNDHWIVSA-N	ZYDMZKPAPSZILB	CC(C)CC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ACTH (18-39) (human)	['ACTH (18-39) (human)', '53917-42-3', 'Acth(18-39)', 'CHEMBL3182462', 'MFCD00076159', 'NCGC00167133-01', 'L000092', 'ACTH (18-39) (human) (H-L-Arg-DL-Pro-L-Val-L-Lys-L-Val-L-Tyr-L-Pro-L-Asn-Gly-L-Ala-L-Glu-L-Asp-L-Glu-L-Ser-L-Ala-L-Glu-L-Ala-L-Phe-L-Pro-L-Leu-L-Glu-L-Phe-OH)', '73724-75-1', 'Adrenocorticotropic Hormone (ACTH) (18-39), human (TFA)', 'CLIP (human) (TFA)', 'AKOS040763931', 'Adrenocorticotropic Hormone (ACTH) (18-39), human TFA', 'ACTH (18-39) (human)', 'Adrenocorticotropic Hormone (ACTH) (18-39), human (TFA)', '73724-75-1']	2464.191055	-8.852069999999884	missing	mcebio	pluskal_mce_1D2_J7_id
WYEPBHZLDUPIOD-UHFFFAOYSA-N	WYEPBHZLDUPIOD	CC(=O)CC(=O)CCC(=O)O	CC(=O)CC(=O)CCC(=O)O	4,6-DIOXOHEPTANOIC ACID	['4,6-DIOXOHEPTANOIC ACID', 'Succinylacetone', '51568-18-4', 'Heptanoic acid, 4,6-dioxo-', 'NSC 174804', 'CHEMBL222824', 'KZ0KV2Q190', 'CHEBI:87897', 'succinyl acetone', 'MFCD00002797', 'NSC-174804', '4,6-Dioxoheptanoate', 'CCRIS 1387', 'Succinylacetone-13C7', 'Spectrum_001999', 'SpecPlus_000704', 'Heptanoic acid,6-dioxo-', 'Spectrum2_000467', 'Spectrum3_000763', 'Spectrum4_001249', 'Spectrum4_001266', 'UNII-KZ0KV2Q190', 'BSPBio_002406', 'KBioGR_001778', 'KBioGR_001852', 'KBioSS_002574', 'YSWG260', 'DivK1c_006800', 'SCHEMBL503918', 'SPBio_000574', 'KBio1_001744', 'KBio2_002565', 'KBio2_005133', 'KBio2_007701', 'KBio3_001626', '4,6-Dioxoheptanoic acid, powder', 'DTXSID50199519', 'AMY13893', 'BCA56818', 'BCP17098', 'BDBM50197063', 'CCG-39960', 'NSC174804', 'AKOS006282601', 'CS-W010900', 'HY-W010184', 'NCGC00178670-01', 'AS-57899', 'DA-05297', 'NCI60_001428', 'U0127', 'H10298', 'Q25324500', 'FT-0674727', 'FT-0674728', '4,6-DIOXOHEPTANOIC ACID', '4,6-Dioxoheptanoic acid', '51568-18-4']	158.057909	0.3994000000000001	negative	mcebio	pluskal_mce_1D2_J7_id
ZDZSFWLPCFRASW-CPISFEQASA-N	ZDZSFWLPCFRASW	CC1(C(=O)O)CCC2(C)CCC3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5C4(C)CCC3(C)C2C1	C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	Demethylzeylasteral	['Demethylzeylasteral', '107316-88-1', 'Demethylzeylasteral (T-96)', '(2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid', '(2R,4aS,6aS,12bR,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid', 'CHEMBL3949551', 'SCHEMBL22861859', 'CHEBI:132314', 'DTXSID901315726', 'HY-N0587', 's3608', 'AKOS037514620', 'CCG-269553', '(9beta,13alpha,14beta,20alpha)-2,3-Dihydroxy-9,13-dimethyl-6,23-dioxo-24,25,26-trinoroleana-1,3,5(10),7-tetraen-29-oic acid', 'AC-34606', 'BS-14299', 'CS-0009121', 'A895509', '(2R,4AS,6AS,12BR,14AS,14BR)-9-FORMYL-10,11-DIHYDROXY-2,4A,6A,12B,14A-PENTAMETHYL-8-OXO-1,3,4,5,6,13,14,14B-OCTAHYDROPICENE-2-CARBOXYLIC ACID', 'MFCD16660658', 'Demethylzeylasteral', 'Demethylzeylasteral', '107316-88-1']	480.251189	4.6992500000000055	both	mcebio	pluskal_mce_1D2_J7_id
OSCCDBFHNMXNME-YUPRTTJUSA-N	OSCCDBFHNMXNME	CC(O)C(C)C(N)C(=O)O	C[C@@H]([C@H](C)O)[C@H](N)C(=O)O	Hydroxyisoleucine	['Hydroxyisoleucine', '55399-93-4', '(4S)-4-Hydroxy-L-isoleucine', '(2S,3R,4S)-4-HYDROXYISOLEUCINE', '(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid', '(4S)-4-hydroxyisoleucine', 'UNII-4SWT01T54O', 'ID-1101', '4SWT01T54O', '1044661-15-5', 'L-Ribonic acid, 2-amino-2,3,5-trideoxy-3-methyl-', 'CHEBI:79079', 'DTXSID90203947', '4-HYDROXYISOLEUCINE, (+)-', '4-HYDROXY-L-ISOLEUCINE', '(2S,3R,4S)-2-Amino-4-hydroxy-3-methyl-pentanoic acid', '2-amino-2,3,5-trideoxy-3-methyl-L-ribonic acid', 'Adyvia', '4-HYDROXYISOLEUCINE (USP-RS)', '4-HYDROXYISOLEUCINE [USP-RS]', 'CHEBI:78247', '50764-07-3', '(2S,3R,4S)-4-hydroxy-L-isoleucine', '4-OH-Ile', '(4S)-Hydroxy-L-isoleucine', 'SCHEMBL598013', 'CHEMBL508094', 'HYDROXYISOLEUCINE [INCI]', 'DTXCID20126438', 'OSCCDBFHNMXNME-YUPRTTJUSA-N', 'MFCD07357252', 's9393', 'AKOS006284062', 'AB11505', 'CCG-266184', 'CS-W010987', 'HY-W010271', 'AC-34630', 'AS-44525', 'C20802', 'A870205', 'Q27147705', '4-HYDROXYISOLEUCINE (CONSTITUENT OF FENUGREEK SEED)', 'rel-(2S,3R,4S)-2-Amino-4-hydroxy-3-methylpentanoic acid', 'rel-(2S,3R,4S)-2-Amino-4-hydroxy-3-methylpentanoicacid', '(4S)-4-Hydroxy-L-isoleucine, from fenugreek seed, >=98.0% (TLC)', '4-HYDROXYISOLEUCINE (CONSTITUENT OF FENUGREEK SEED) [DSC]', '(2S,3R,4S)-2-Amino-4-hydroxy-3-methylpentanoic acid (H-L-Ile(4-OH)-OH)', 'Hydroxyisoleucine', '(2S,3R,4S)-4-Hydroxyisoleucine', '55399-93-4']	147.089543	-0.5848	positive	mcebio	pluskal_mce_1D2_J7_id
MBMQEIFVQACCCH-QBODLPLBSA-N	MBMQEIFVQACCCH	CC1CCCC(=O)CCCC=Cc2c(C(=O)O1)c(O)cc(O)c2	C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(O)c2	ZEARALENONE	['ZEARALENONE', '17924-92-4', 'trans-Zearalenone', '(-)-Zearalenone', 'Mycotoxin F2', '(S)-Zearalenone', 'Zenone', '(S)-(-)-Zearalenone', 'F-2 toxin', '(10S)-Zearalenone', 'C18H22O5', '(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione', 'CHEBI:10106', 'Compound F-2', 'Mycotoxin F2;Toxin F2', 'Toxin F2', 'MFCD00133085', '6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid lactone', 'MLS000097901', 'CHEMBL454173', '1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (3S,11E)-', 'DTXSID0021460', '5W827M159J', '(S-(E))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione', 'SMR000058177', 'F2 Toxin', 'DTXCID701460', 'Mycotoxin F-2', 'ZEA', 'CCRIS 623', 'Zearalenone 100 microg/mL in Acetonitrile', 'CAS-17924-92-4', 'HSDB 4208', 'NCI-C50226', '(S,E)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dione', '1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (S)-(-)-', 'EINECS 241-864-0', 'BRN 1350216', 'UNII-5W827M159J', 'benzoxacyclotetradecin-1,7(8H)-dione', 'ZEARALENONE [MI]', 'Opera_ID_1608', 'ZEARALENONE [HSDB]', 'COMPD F-2', 'Epitope ID:146094', 'Benzoxacyclotetradec-11-en-1-one, 14,16-dihydroxy-3-methyl-7-oxo-, trans-', 'Resorcylic acid, 6-(10-hydroxy-6-oxo-1-undecenyl)-, mu-lactone, trans-', 'SCHEMBL33754', 'SCHEMBL33755', 'BSPBio_003581', 'Zearalenone, fungal mycotoxin', 'MLS000028817', 'MLS000888273', 'MLS001174881', 'BIDD:ER0058', 'SPECTRUM1505290', 'Zearalenone, reference material', '6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-.beta.-resorcylic acid lactone', 'REGID_for_CID_657988', 'REGID_for_CID_5281576', 'BCP06062', 'EX-A3324', 'ZON', 'Tox21_201153', 'Tox21_303510', 'BBL010576', 'BDBM50247676', 'CCG-40041', 'HB2517', 'LMPK04000016', 's5676', 'STK033813', 'Zearalenone 50 microg/mL in Methanol', 'AKOS001577898', '1ST7204', 'SDCCGMLS-0066858.P001', 'NCGC00038520-03', 'NCGC00090809-01', 'NCGC00090809-02', 'NCGC00090809-11', 'NCGC00257246-01', 'NCGC00258705-01', '(2E,11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione', '(S-(Z))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione', '1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (S-(Z))-', '1ST7204-100A', 'AC-35060', 'VS-02573', 'HY-103447', 'CS-0027914', 'NS00005531', 'Z0047', 'C09981', 'Zearalenone Solution in Acetonitrile, 100ug/mL', 'Q169326', 'J-011439', 'BRD-K42017082-001-02-6', 'Zearalenone(-)-Zearalenone; Mycotoxin F2; (S)-Zearalenone', '6-(10-HYDROXY-6-OXO-TRANS-1-UNDECENYL) BETA RESORCYCLIC ACID-MU-LACTONE', '(11E)-14,16-DIHYDROXY-3-METHYL-3,4,5,6,7,8,9,10-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7-DIONE', '(2E,11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione', '(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione', '(3S,11E)-3,4,5,6,9,10-Hexahydro-14, 16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin- 1,7(8H)-dione', '(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione', '(S,E)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione', '1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (3S)-', '3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2- benzoxacyclotetradecin-1,7(8H)-dione', '36455-70-6', 'ALBB-030793', '(3S,11E)-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione', '2beta-Methyl-15,17-dihydroxy-12,13-butano-1-oxacyclotetradecane-10,15(13),16,18(12)-tetraene-6,14-dione', 'Mycotoxin F2; Toxin F2', 'ZEARALENONE', 'Zearalenone', '17924-92-4']	318.146724	2.5453600000000005	negative	mcebio	pluskal_mce_1D2_J7_id
FAXXYODRCHXHTQ-HUBLWGQQSA-N	FAXXYODRCHXHTQ	CC1(O)CCN(c2c(C#N)c(C(F)(F)F)cc(N3CC(O)C(O)C3)n2)C1	C[C@]1(O)CCN(c2c(C#N)c(C(F)(F)F)cc(N3C[C@H](O)[C@@H](O)C3)n2)C1	KHK-IN-2	['KHK-IN-2', 'CHEMBL4070442', '6-[(3s,4s)-3,4-Dihydroxypyrrolidin-1-Yl]-2-[(3s)-3-Hydroxy-3-Methylpyrrolidin-1-Yl]-4-(Trifluoromethyl)pyridine-3-Carbonitrile', 'SCHEMBL21206438', 'FAXXYODRCHXHTQ-HUBLWGQQSA-N', 'BDBM50241178', 'AKOS040733530', 'MS-26002', 'HY-103478', 'CS-0027982', 'G16553', 'A4J', '2135304-43-5', 'KHK-IN-2', 'KHK-IN-2', '2135304-43-5']	372.140925	-0.3956600000000001	both	mcebio	pluskal_mce_1D2_J7_id
OBDOVFRMEYHSQB-UHFFFAOYSA-N	OBDOVFRMEYHSQB	C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1	C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1	ALMITRINE	"['ALMITRINE', '27469-53-0', 'Almitrina', 'Almitrinum', 'Almitrine (INN)', '2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine', 'Almitrin', '6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine', 'CHEBI:53778', '9A1222NBG4', ""1,3,5-Triazine-2,4-diamine, 6-(4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-"", 'ALMITRINE [INN]', 'Almitrine [INN:BAN]', 'Almitrinum [INN-Latin]', 'Almitrina [INN-Spanish]', 'EINECS 248-475-5', 'S 2620', 'UNII-9A1222NBG4', ""6-(4-(Bis(4-fluorphenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazin-2,4-diamin"", 'ALMITRINE [MI]', 'ALMITRINE [WHO-DD]', 'SCHEMBL769301', 'CHEMBL1183717', 'DTXSID4057899', 'BCP13338', 'DB01430', ""N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine"", 'O-ACETYL-L-HOMOSERINEHYDROCHLORIDE', 'AS-13179', 'FT-0716196', 'NS00001356', 'D07126', 'EN300-24730401', 'Q-200611', 'Q4733858', 'N2,N4-diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine', ""6-(4-(BIS(4-FLUOROPHENYL)METHYL)1-PIPERAZINYL)-N,N'-DI-2-PROPENYL-1,3,5-TRIAZINE-2,4-DIAMINE"", '6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N, 4-N-bis(prop-2-enyl)-1, 3, 5-triazine-2, 4-diamine', '6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-2-N,4-N-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine', '6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-N2,N4-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine', '29608-49-9', 'Almitrine mesylate', 'Almitrine dimesylate', 'Almitrine bismesylate', 'Almitrine dimethanesulfonate', 'Almitrine dimesilate', 'Vectarion', 'almitrine mesilate', 'Almitrine mesylate [USAN]', 'Almitrine bismesilate', '6RY6V6XM8T', '6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulfonic acid', 'N2,N4-Diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine dimethanesulfonate', 'DTXSID5057703', 'CHEBI:53779', 'S-2620', 'Almitrine mesylate (USAN)', ""(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonate"", '2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine dimethanesulfonate', ""6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonate"", 'UNII-6RY6V6XM8T', 'S 2620 bismethanesulfonate', 'Almitrine bismethane sulfonate', 'Almitrinemesylate', 'Vectarion (TN)', 'EINECS 249-726-1', 'Almitrine bismethanesulfonate', 'SCHEMBL2228917', 'CHEMBL3181957', 'DTXCID3031492', 'Tox21_113959', 'ALMITRINE DIMESILATE [MART.]', 'MFCD01679060', 's4439', 'ALMITRINE DIMESILATE [WHO-DD]', 'AKOS027327548', 'ALMITRINE DIMETHANESULFONATE [MI]', 'NCGC00262968-01', 'DS-11817', 'CAS-29608-49-9', 'HY-107319', 'CS-0028130', 'D02822', 'Q27104813', ""1,3,5-Triazine-2,4-diamine, 6-(4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-, dimethanesulfonate"", '2,4-BIS(ALLYLAMINO)-6-(4-(BIS(P-FLUOROPHENYL)METHYL)-1-PIPERAZINYL)-S-TRIAZINE DIMETHANESULPHONATE', ""6-4-(BIS(4-FLUOROPHENYL)METHYL)-1-PIPERAZINYL)-N,N'-DI-2-PROPENYL-1,3,5-TRIAZINE-2,4-DIAMINE DIMETHANESULFONATE"", ""6-4-(BIS(4-FLUOROPHENYL)METHYL)-1-PIPERAZINYL)-N,N'-DI-2-PROPENYL-1,3,5-TRIAZINE-2,4-DIAMINE DIMETHANESULPHONATE"", ""N,N'-Diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine dimethanesulphonate"", ""N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine dimethanesulfonate"", 'N2,N4-Diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diaminedimethanesulfonate', 'Almitrine bismesylate; Almitrine bismethanesulfonate; Almitrine dimesylate', 'ALMITRINE', 'Almitrine mesylate', '29608-49-9']"	477.24525	3.005950000000001	positive	mcebio	pluskal_mce_1D2_J8_id
HGHOBRRUMWJWCU-FXQIFTODSA-N	HGHOBRRUMWJWCU	CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O	C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O	Epitalon	['Epitalon', '307297-39-8', 'Epithalon', 'Ala-Glu-Asp-Gly', 'Glycine, L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-', '64082-79-7', 'O65P17785G', '(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid', 'Epithalamin', 'Epithalamine', 'Epithalon?', 'UNII-O65P17785G', 'AE-0 peptide', 'alanyl-glutamyl-aspartyl-glycine', 'SCHEMBL5685928', 'DTXSID80952957', 'GLXC-25920', 'BCP13981', 'HY-P1149', '(S)-4-((S)-2-aminopropanamido)-5-(((S)-3-carboxy-1-((carboxymethyl)amino)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid', 'AC-33517', 'CS-0028299', 'Glycine, L-alanyl-L-a-glutamyl-L-a-aspartyl-', 'A876104', 'Glycine, L-alanyl-L-a-glutamyl-L-a-aspartyl- Acetate', 'Q27285389', 'GLYCINE, L-ALANYL-L-.ALPHA.-GLUTAMYL-L-.ALPHA.-ASPARTYL-', 'Epithalone', 'L-Alanyl-L-&Alpha', 'A14399', 'Epitalon (TFA)', 'HY-P1149A', 'MS-29361', 'CS-0107885', 'Epithalon (TFA); Epithalamin (TFA)', 'Epitalon', 'Epitalon (TFA)', None]	390.138678	-3.156499999999996	both	mcebio	pluskal_mce_1D2_J8_id
FBWZAFQEOKNGQL-UHFFFAOYSA-N	FBWZAFQEOKNGQL	COc1cccc(Nc2nc3ccccc3c(NCC3CCCO3)n2)c1	COc1cccc(Nc2nc3ccccc3c(NCC3CCCO3)n2)c1	LCH-7749944	['LCH-7749944', '796888-12-5', 'N2-(3-Methoxyphenyl)-N4-((tetrahydrofuran-2-yl)methyl)quinazoline-2,4-diamine', 'GNF-Pf-2356', 'CHEMBL1198335', '796888-12-5 (free base)', 'SCHEMBL25223521', '2-N-(3-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine', 'BDBM50237832', 'MFCD04218695', 's1976', 'AKOS037649249', 'LCH 7749944', 'BS-17553', 'HY-125035', 'CS-0088726', 'D81483', 'N2-(3-METHOXYPHENYL)-N4-(OXOLAN-2-YLMETHYL)QUINAZOLINE-2,4-DIAMINE', 'GNF-PF-2356GNF-PF-2356', 'LCH-7749944', 'LCH-7749944', '796888-12-5']	350.174276	1.94024	positive	mcebio	pluskal_mce_1D2_J8_id
GBABOYUKABKIAF-IELIFDKJSA-N	GBABOYUKABKIAF	CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1c(OC)cc3c(c1)C14CCN5CC=CC(CC)(C(OC(C)=O)C(O)(C(=O)OC)C1N3C)C54)C2	CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1c(OC)cc3c(c1)[C@@]14CCN5CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]1N3C)[C@H]54)C2	vinorelbine	"['vinorelbine', '71486-22-1', 'Vinorelbine base', 'Vinorelbina', 'Vinorelbinum', 'Exelbine', 'Navelbine base', 'Navelbin', ""Nor-5'-anhydrovinblastine"", 'Navelbine', 'KW 2307 base', 'Vinorelbinum [Latin]', 'KW-2307 base', 'Eunades', 'UNII-Q6C979R91Y', 'Vinorelbine (INN)', 'HSDB 7665', 'CHEBI:480999', 'Q6C979R91Y', ""5'-Noranhydrovinblastine"", 'NSC-760087', 'Vinorelbina [Spanish]', 'Vinorelbin', ""C'-Norvincaleukoblastine, 3',4'-didehydro-4'-deoxy-"", 'DTXSID8040640', 'Vinorelbinum (Latin)', 'NSC 760087', 'VINORELBINE [INN]', 'Navelbine (TN)', '4-DEOXY-3,4-DIDEHYDROVINCALEUKOBLASTINE', ""5' Nor anhydrovinblastine"", 'Vinorelbine [INN:BAN]', 'Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-((2R,6R,8S)-4-ethyl-1,3,6,7,8,9-hexahydro-8-(methoxycarbonyl)-2,6-methano-2H-azecino(4,3-b)indol-8-yl)-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12beta,19alpha)-', 'Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-((2R,6R,8S)-4-ethyl-1,3,6,7,8,9-hexahydro-8-(methoxycarbonyl)-2,6-methano-2H-azecino(4,3-b)indol-8-yl)-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12R,19alpha)-', 'methyl (2b,3b,4b,5a,12b,19a)-4-(acetyloxy)-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate', 'methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate', 'SR-05000001504', ""5'-nor-anhydrovinblastine"", 'ANX-530', 'SDP-012', 'methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-((6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino(4,3-b)indol-8-yl)-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate', 'VINORELBINE [MI]', 'NVB', 'VINORELBINE [HSDB]', 'VINORELBINE [VANDF]', 'SCHEMBL4765', 'VINORELBINE [WHO-DD]', 'CHEMBL553025', 'GTPL7105', 'DTXCID6020640', 'Dihydroxydeoxynorvinkaleukoblastine', 'L01CA04', 'VINORELBINE [ORANGE BOOK]', 'GBABOYUKABKIAF-IELIFDKJSA-N', 'HMS2090E13', 'AKOS024457606', 'CCG-208616', 'DB00361', 'NCGC00165966-03', 'FT-0657343', 'D08680', 'AB01275493-01', 'AB01566877_01', 'EN300-19767066', ""3',4'-Didehydro-4'-deoxy-C'-norvincaleukoblastine"", 'SR-05000001504-1', 'SR-05000001504-2', 'VINORELBINE TARTRATE IMPURITY J [EP IMPURITY]', 'ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 4-(ACETYLOXY)-6,7-DIDEHYDRO-15-((2R,6R,8S)-4-ETHYL-1,3,6,7,8,9-HEXAHYDRO-8-(METHOXYCARBONYL)-2,6-METHANO-2H-AZECINO(4,3-B)INDOL-8-YL)-3-HYDROXY-16-METHOXY-1-METHYL-, METHYL ESTER, (2.BETA.,3.BETA.,4.BETA.,5.ALPHA.,12R,19.ALPHA.)-', 'methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S,14R)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate', 'methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate', '125317-39-7', 'Vinorelbine (ditartrate)', 'Vinorelbine tartrate', 'Vinorelbine ditartrate', ""Nor-5'-anhydrovinblastine ditartrate"", 'KW-2307', '253GQW851Q', '125317-39-7 (tartrate)', 'Vinorelbine liposomal', 'Vinorelbine (as tartrate)', 'Liposomal vinorelbine tartrate', 'Vinorelbine tartrate (1:2)', 'TLC178', 'KW 2307', ""3',4'-Didehydro-4'-deoxy-8'-norvincaleukoblastine L-(+)-tartrate (1:2) (salt)"", 'DTXSID5047825', 'TLC-178', ""C'-Norvincaleukoblastine, 3',4'-didehydro-4'-deoxy-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:2) (salt)"", 'methyl (3aR,3a1R,4R,5S,5aR,10bR)-4-acetoxy-3a-ethyl-9-((6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl)-5-hydroxy-8-methoxy-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate bis((2R,3R)-2,3-dihydroxysuccinate)', 'Vinorelbine tartrate [USAN]', 'UNII-253GQW851Q', 'VINORELBINE DITARTRATE [JAN]', 'Navelbine tartrate', 'Vinorelbine tartrate [USAN:USP]', 'VINORELBINE DITARTRATE [MI]', 'VINORELBINE TARTRATE [VANDF]', 'HY-12053A', 'VINORELBINE TARTRATE [MART.]', 'VINORELBINE TARTRATE [USP-RS]', 'VINORELBINE TARTRATE [WHO-DD]', 'AKOS037514874', 'CS-1581', 'VINORELBINE TARTRATE [ORANGE BOOK]', 'VINORELBINE TARTRATE [EP MONOGRAPH]', 'VINORELBINE TARTRATE [USP IMPURITY]', 'VINORELBINE TARTRATE [USP MONOGRAPH]', 'Q27253900', 'Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-((2R,6R,8S)-4-ethyl-1,3,6,7,8,9-hexahydro-8-(methoxycarbonyl)-2,6-methano-2H-azecino(4,3-b)indol-8-yl)-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12R,19alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (1:2) (salt)', 'Methyl (3aR,4R,5S,5aR,10bR,13aR)-4-(acetyloxy)-3a-ethyl-9-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methano-2H-azacyclodecino[4,3-b]indol-8-yl]-5-hydroxy-8-methoxy-6-methyl-3a,4,5', ""KW-2307; Nor-5'-anhydrovinblastine ditartrate"", 'vinorelbine', 'Vinorelbine (ditartrate)', '125317-39-7']"	778.394165	3.263320000000004	missing	mcebio	pluskal_mce_1D2_J8_id
XLIBABIFOBYHSV-UHFFFAOYSA-N	XLIBABIFOBYHSV	Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1	Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1	MAK683	['MAK683', '1951408-58-4', 'EED inhibitor-1', 'MAK-683', 'N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine', 'MAK 683 [WHO-DD]', '4K446Z8N51', 'N-((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine', '1,2,4-Triazolo(4,3-C)pyrimidin-5-amine, N-((5-fluoro-2,3-dihydro-4-benzofuranyl)methyl)-8-(2-methyl-3-pyridinyl)-', 'N-((5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl)-8-(2-methylpyridin-3-yl)(1,2,4)triazolo(4,3-C)pyrimidin-5-amine', 'CHEMBL4755618', 'SCHEMBL17841485', 'UNII-4K446Z8N51', 'US9580437, Example 2', 'GTPL10515', 'BDBM291687', 'BCP29116', 'BDD40858', 'EX-A1723', 'AKOS040741687', 'CS-8054', 'example 2 [WO2016103155A1]', 'AC-30344', 'AS-79559', 'DB-143956', 'HY-103663', 'D93894', 'N-[(5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)[1,2,4]triazolo[4,3-c]pyrimidin-5-amine', 'A16922', 'MAK683', 'MAK683', '1951408-58-4']	376.144787	1.5794399999999995	both	mcebio	pluskal_mce_1D2_J8_id
QDERNBXNXJCIQK-UHFFFAOYSA-N	QDERNBXNXJCIQK	CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C	CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C	EIPA	"['EIPA', '1154-25-2', 'Ethylisopropylamiloride', '5-(N-Ethyl-N-isopropyl)amiloride', '5-(Ethylisopropyl)amiloride', 'Ethyl isopropyl amiloride', '5-(N-Ethyl-N-isopropyl) Amiloride', '5-(N-ethyl-N-isopropyl)-Amiloride', '3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide', '3-Amino-N-(aminoiminomethyl)-6-chloro-5-[ethyl(1-methylethyl)amino]-2-pyrazinecarboxamide', 'N-Amidino-3-amino-5-ethylisopropylamino-6-chloropyrazine carboxamide', '3-Amino-N-carbamimidoyl-6-chloro-5-(ethyl(isopropyl)amino)pyrazine-2-carboxamide', 'CHEMBL517986', 'VW50CE070T', '3-amino-N-carbamimidoyl-6-chloro-5-[ethyl(isopropyl)amino]pyrazine-2-carboxamide', 'MFCD00151710', '2-Pyrazinecarboxamide, 3-amino-N-(aminoiminomethyl)-6-chloro-5-[ethyl(1-methylethyl)amino]-', '3-Amino-N-(aminoiminomethyl)-6-chloro-5-(ethyl(1-methylethyl)amino)pyrazinecarboxamide', 'L593754;MH 12-43', 'UNII-VW50CE070T', '2-PYRAZINECARBOXAMIDE, 3-AMINO-N-(AMINOIMINOMETHYL)-6-CHLORO-5-(ETHYL(1-METHYLETHYL)AMINO)-', 'Lopac-A-3085', 'cid_1795', 'Pyrazinecarboxamide, 3-amino-N-(aminoiminomethyl)-6-chloro-5-(ethyl(1-methylethyl)amino)-', 'Lopac0_000045', 'REGID_for_CID_1795', 'MLS000860017', 'GTPL4186', 'SCHEMBL9852524', 'SCHEMBL23663987', 'DTXSID80151084', 'CHEBI:136538', 'HMS2235B09', 'HMS3260I11', 'HMS3740E09', 'Tox21_500045', ""5''-(N-ethyl-N-isopropyl)amiloride"", 'BDBM50270005', 'AKOS024281351', 'AKOS030241586', 'CCG-204141', 'CS-7935', 'LP00045', 'SDCCGSBI-0050034.P002', 'NCGC00015047-01', 'NCGC00015047-02', 'NCGC00015047-03', 'NCGC00015047-04', 'NCGC00015047-05', 'NCGC00015047-06', 'NCGC00093559-01', 'NCGC00093559-02', 'NCGC00260730-01', 'AS-30503', 'MH 12-43', 'MH-12-43', 'SMR000326875', 'DB-041266', 'HY-101840', 'EU-0100045', 'L593754;MH 12-43;Ethylisopropylamiloride', 'A 3085', 'SR-01000075673', 'J-003288', 'L-593754', 'SR-01000075673-1', 'Q27077241', 'Ethylisopropyl amiloride', 'FT-0602002', 'MH 12-43L593754', 'L593754', '1345839-28-2', 'EIPA (hydrochloride)', 'EIPA hydrochloride', 'CHEMBL1909809', '3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide;hydrochloride', 'L593754 hydrochloride', 'MH 12-43 hydrochloride', 'HY-101840A', 'MS-25086', 'CS-0092432', 'FT-0619725', '5-(N-Ethyl-N-isopropyl)amiloridehydrochloride', 'F82391', '5-(N-ethyl-N-isopropyl) amiloride hydrochloride', 'B2693-334168', 'L593754 hydrochloride; MH 12-43 hydrochloride', 'EIPA', 'EIPA (hydrochloride)', '1345839-28-2']"	299.126136	-0.4554299999999995	both	mcebio	pluskal_mce_1D2_J8_id
BICRTLVBTLFLRD-PTWUADNWSA-N	BICRTLVBTLFLRD	C=CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C	C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C	Voclosporin	['Voclosporin', '515814-01-4', 'Lupkynis', 'Luveniq', 'ISAtx-247', 'ISA-247', 'Voclosporin [USAN]', 'ISA247', 'ISATX247', 'trans-ISA 247', 'ISA 247', 'LX211', 'LX-211', 'ISATX 247', 'R 1524', 'R-1524', 'UNII-2PN063X6B1', '515814-00-3', '2PN063X6B1', 'E-ISA247', 'ISA(TX)247', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', 'R1524', 'VOCLOSPORIN (MART.)', 'VOCLOSPORIN [MART.]', 'Voclosporine', 'Voclera', 'Cyclosporin A, 6-((2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6,8-nonadienoic acid)-', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-((1R,2R,E)-1-hydroxy-2-methylhepta-4,6-dien-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone', 'CYCLO (((E,Z)-(2S,3R,4R)-3-HYDROXY-4-METHYL-2-(METHYLAMINO)NONA-6,8-DIENOYL)-L-2-AMINOBYTYRL-N-METHYL-GLYCYL-N-METHYL-L-LEUCYL-L-VALYL-N-METHYL-L-LEUCYL-L-ALANYL-D-ALANYL-N-METHYL-L-LEUCYL-N-METHYL-L-LEUCYL-N-METHYL-L-VALYL)', 'trans-ISA-247', 'Voclosporin (USAN/INN)', 'Voclosporin [USAN:INN]', 'voclosporina', 'voclosporinum', '3odi', '1,11-anhydro(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl- N-methyl-L-valyl-((2S,3R,4R,6E)-3-hydroxy-4-methyl- 2-(methylamino)nona-6,8-dienoyl)((2S)-2-aminobutanoyl)- N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine)', '1,11-anhydro[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl- N-methyl-L-valyl-[(2S,3R,4R,6E)-3-hydroxy-4-methyl- 2-(methylamino)nona-6,8-dienoyl][(2S)-2-aminobutanoyl]- N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]', 'LX-214', 'ISAtx-247; Luveniq', 'VOCLOSPORIN [MI]', 'VOCLOSPORIN [INN]', 'VOCLOSPORIN [WHO-DD]', 'SCHEMBL12632344', 'GTPL11388', 'VOCLOSPORIN [ORANGE BOOK]', 'CHEBI:135957', 'DTXSID401030488', 'EX-A5922', 'AKOS040742818', 'AT27977', 'DB11693', '6-[(2S,3R,4R,6E)-3-Hydroxy-4-methyl-2-(methylamino)-6,8-nonadienoic acid]cyclosporin A', 'MS-32055', 'HY-106638', 'CS-0026210', 'D09033', 'Q7939256', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-((1R,2R,E)-1-hydroxy-2-methylhepta-4,6-dien-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dien-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone', 'CYCLO(L-ALANYL-D-ALANYL-N-METHYL-L-LEUCYL-N-METHYL-L-LEUCYL-N-METHYL-L-VALYL- ((2S,3R,4R,6E)-3-HYDROXY-4-METHYL-2-(METHYLAMINO)NONA-6,8-DIENOYL)-(2S)-2- AMINOBUTANOYL-N-METHYLGLYCYL-N-METHYL-L-LEUCYL-L-VALYL-N-METHYL-L-LEUCYL)', 'CYCLO(L-ALANYL-D-ALANYL-N-METHYL-L-LEUCYL-N-METHYL-L-LEUCYL-N-METHYL-L-VALYL-((2S,3R,4R,6E)-3-HYDROXY-4-METHYL-2-(METHYLAMINO)NONA-6,8-DIENOYL)-(2S)-2-AMINOBUTANOYL-N-METHYLGLYCYL-N-METHYL-L-LEUCYL-L-VALYL-N-METHYL-L-LEUCYL)', 'CYCLOSPORIN A, 6-((2S,3R,4R,6E)-3-HYDROXY-4-METHYL-2-(METHYLAMINO)-6,8- NONADIENOIC ACID)-', '(E)-ISA-247', 'Voclosporin', 'Voclosporin', '515814-01-4']	1213.841368	3.435100000000004	both	mcebio	pluskal_mce_1D2_J8_id
FHQXLWCFSUSXBF-UHFFFAOYSA-N	FHQXLWCFSUSXBF	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12	1467057-23-3	['1467057-23-3', 'PF-06409577', '6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid', '6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid', 'PF 06409577', 'A89WAM8FBH', '1H-Indole-3-carboxylic acid, 6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-', '6-Chloranyl-5-[4-(1-Oxidanylcyclobutyl)phenyl]-1~{h}-Indole-3-Carboxylic Acid', '1H-Indole-3-carboxylic acid, 6-chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-', 'UNII-A89WAM8FBH', 'CHEMBL3891221', 'SCHEMBL15300744', 'FHQXLWCFSUSXBF-UHFFFAOYSA-N', 'BDBM237920', 'BCP32554', 'EX-A2599', 'MFCD29917835', 's8335', 'AKOS030211017', 'CCG-267937', 'CS-8071', 'SB18863', 'BP166583', 'BS-15440', 'HY-103683', 'PF06409577', 'PF-06409577?', 'US9394285, 1', 'PF-06409577, >=98% (HPLC)', 'Q27456575', 'PF06409577; PF 06409577; PF-6409577; PF6409577; PF 6409577', '6VT', 'J3.544.439D', 'A16801', '1467057-23-3', 'PF-06409577', '1467057-23-3']	341.081871	3.6401400000000015	negative	mcebio	pluskal_mce_1D2_J8_id
IRXOHINXQUNLTD-UHFFFAOYSA-N	IRXOHINXQUNLTD	NCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21	NCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21	Fmoc-1,6-diaminohexane	['Fmoc-1,6-diaminohexane', '166410-37-3', 'Carbamic acid, N-(6-aminohexyl)-, 9H-fluoren-9-ylmethyl ester', '9H-fluoren-9-ylmethyl N-(6-aminohexyl)carbamate', '(9H-Fluoren-9-yl)methyl (6-aminohexyl)carbamate', 'SCHEMBL6036899', 'AKOS030212665', 'CCG-253708', 'CS-7943', 'SB83424', 'DB-235195', 'HY-103664', 'G12587', '(6-Aminohexyl)-carbamic acid 9H-fluoren-9-ylmethyl ester', '(6-Aminohexyl)carbamic acid (9H-fluorene-9-yl)methyl ester', 'Fmoc-1,6-diaminohexane', 'Fmoc-1,6-diaminohexane', '166410-37-3']	338.199428	3.5547600000000026	missing	mcebio	pluskal_mce_1D2_J8_id
XZQPKRXLQDGSLD-UHFFFAOYSA-N	XZQPKRXLQDGSLD	COc1nc(NC2CCCCC2)nc(-c2ccc(C(F)(F)F)cc2)c1	COc1nc(NC2CCCCC2)nc(-c2ccc(C(F)(F)F)cc2)c1	N-Cyclohexyl-4-methoxy-6-(4-(trifluoromethyl)phenyl)pyrimidin-2-amine	['N-Cyclohexyl-4-methoxy-6-(4-(trifluoromethyl)phenyl)pyrimidin-2-amine', '2241184-80-3', 'SSD114', 'XZQPKRXLQDGSLD-UHFFFAOYSA-N', 'EX-A3234', '554428-55-6', '2319790-02-6', 'SSD114 (hydrochloride)', 'SSD114 hydrochloride', 'SSD114 HCl', 'N-Cyclohexyl-4-methoxy-6-(4-(trifluoromethyl)phenyl)pyrimidin-2-amine hydrochloride', 'N-cyclohexyl-4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;hydrochloride', 'SSD114HCl', 'SSD-114', 'BCP30137', 'EX-A3235', 'AKOS037515602', 'CS-8202', 'HY-103668A', 'MS-26423', 'SSD 114 HCl;SSD-114 HCl;SSD114 hydrochloride;SSD-114 hydrochloride;SSD 114 hydrochloride', 'N-Cyclohexyl-4-methoxy-6-(4-(trifluoromethyl)phenyl)pyrimidin-2-amine', 'SSD114 (hydrochloride)', '2319790-02-6']	351.155847	3.637850000000002	positive	mcebio	pluskal_mce_1D2_J8_id
BOTHKNZTGGXFEQ-UHFFFAOYSA-N	BOTHKNZTGGXFEQ	CN(C)CC1CCOC1(c1ccccc1)c1ccccc1	CN(C)CC1CCOC1(c1ccccc1)c1ccccc1	Blarcamesine	['Blarcamesine', '195615-83-9', 'AVex-73', 'THD-DP-FM', 'AE-37', 'AE37', 'Blarcamesine [USAN]', 'Anavex-2-73', '9T210MMZ3F', 'Tetrahydro-N,N-dimethyl-2,2-diphenyl-3-furanemethanamine', '1-(2,2-diphenyloxolan-3-yl)-N,N-dimethylmethanamine', 'Blarcamesine (USAN)', 'Tetrahydro-N,N-dimethyl-2,2-diphenyl-3-furanmethanamine', '3-Furanmethanamine, tetrahydro-N,N-dimethyl-2,2-diphenyl-', '1-(2,2-Diphenyltetrahydrofuran-3-yl)-N,N-dimethylmethanamine', '(R)-1-(2,2-diphenyltetrahydrofuran-3-yl)-N,N-dimethylmethanamine', 'UNII-9T210MMZ3F', 'Anavex', 'AE 37', 'BLARCAMESINE [INN]', 'AN2/AVex-73', 'AVex-73?', 'SCHEMBL181634', 'CHEMBL4297224', 'GTPL11586', 'DTXSID60941344', 'BCP23552', 'EX-A3143', 'BDBM50559171', 'AKOS040759257', 'Anavex-2-73 free base (Blarcamesine)', 'DB05592', 'SB17187', 'NCGC00387227-01', 'AC-35490', 'TS-09770', 'HY-105296', 'CS-0025655', 'D11383', 'D87137', 'Q25110485', 'RAC-1-((3R)-2,2-DIPHENYLOXOLAN-3-YL)-N,N-DIMETHYLMETHANAMINE', 'Blarcamesine [WHO-DD]', '195615-84-0', 'Blarcamesine (hydrochloride)', 'ANAVEX 2-73', 'AE-37 hydrochloride', 'AVex-73 hydrochloride', 'Blarcamesine hydrochloride', 'anavex2-73', 'ANA001-HCl', 'ANAVEX2-73 hydrochloride', '1-(2,2-diphenyltetrahydrofuran-3-yl)-N,N-dimethylmethanamine hydrochloride', 'AN2/AVex-73 hydrochloride salt', 'An2/avex-73 HCl salt', '1M49V1PBPL', 'Anavex 2-73 HCl(Blarcamesine)', 'Blarcamesine hydrochloride [USAN]', 'ANAVEX 2-73 HYDROCHLORIDE', 'ANAVEX-2-73 HYDROCHLORIDE', 'Blarcamesine hydrochloride (USAN)', '1-(2,2-diphenyloxolan-3-yl)-N,N-dimethylmethanamine hydrochloride', 'Tetrahydro-N,N-dimethyl-2,2-diphenyl-3-furanmethanamine hydrochloride', '3-Furanmethanamine, tetrahydro-N,N-dimethyl-2,2-diphenyl-, hydrochloride (1:1)', 'Blarcamesine HCl', 'UNII-1M49V1PBPL', 'CHEMBL4594269', 'SCHEMBL15938931', 'AMY16790', 'BCP24794', 'EX-A2592', 'VHA61584', 'MFCD30146449', 'AKOS025142043', 'CS-7904', 'SB17188', 'AC-33187', 'AS-35240', 'HY-101864', 'AE-37 hydrochloride; AVex-73 hydrochloride', 'D11549', 'Q27252594', '1-(2,2-diphenyloxolan-3-yl)-N,N-dimethylmethanamine;hydrochloride', 'N,N-Dimethyl-2,2-diphenyltetrahydrofuran-3-methanamine Hydrochloride', 'rac-C-[(3R)-2,2-Diphenyloxolan-3-yl]-N,N-dimethylmethanamine hydrochloride', 'AVex-73 (hydrochloride); AE-37 (hydrochloride)', 'Blarcamesine', 'Blarcamesine (hydrochloride)', '195615-84-0']	281.177964	3.4188800000000024	positive	mcebio	pluskal_mce_1D2_J9_id
VFTGDXPPYSWBSO-GWNOIRNCSA-N	VFTGDXPPYSWBSO	COC(=O)C1C(O)C2(O)c3c(cc(OC)cc3OC)OC2(c2ccc(OC)cc2)C1c1ccccc1	COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(OC)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1	Aglafoline	['Aglafoline', '143901-35-3', 'AGLAFOLIN', 'Methyl rocaglate', 'CHEBI:65374', 'CMLDBU00002646', 'methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate', 'methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate', 'methyl(1r,2r,3s,3ar,8bs)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1h-benzo[b]cyclopenta[d]furan-2-carboxylate', 'SCHEMBL748617', 'CHEMBL394528', 'DTXSID50932140', 'BDBM50397434', 'CMLD2_000263', 'NSC695795', 'AKOS030526537', 'CCG-102285', 'CS-5352', 'NSC-695795', 'HY-19354', 'MS-29150', 'F85339', 'SR-05000001265', 'J-008307', 'SR-05000001265-1', 'Q27133817', '1H-Cyclopenta(b)benzofuran-2-carboxylic acid, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, methyl ester, (1alpha,2alpha,3beta,3abeta,8bbeta)-', '1H-Cyclopenta(b)benzofuran-2-carboxylic cid, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, methyl ester, (1alpha,2alpha,3beta,3abeta,8bbeta)-', 'methyl 1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1h-benzo[b]cyclopenta[d]furan-2-carboxylate', 'Rocaglamide J', 'Rocaglamide U', '(-)-Methyl rocaglate', 'Aglafolin; Rocaglamide U; (-)-Methyl rocaglate', 'Aglafoline', 'Aglafoline', '143901-35-3']	492.178418	1.1216300000000012	positive	mcebio	pluskal_mce_1D2_J9_id
OHUHVTCQTUDPIJ-MUWSIPGASA-N	OHUHVTCQTUDPIJ	CC1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2(S(C)(=N)=O)CC2)c1	C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@@](C)(=N)=O)CC2)c1	(S)-Ceralasertib	['(S)-Ceralasertib', '1352226-87-9', '(S)-AZD6738', 'BDBM60432', 'AZD6738', 'SCHEMBL9979159', 'CHEMBL3648328', 'OHUHVTCQTUDPIJ-MUWSIPGASA-N', '4-{4-[(3R)-3-Methylmorpholin-4-yl]-6-[1-((S)-S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-pyrrolo[2,3-b]pyridine', 'EX-A3909', 'HY-19323A', 'NSC780250', 'NSC-780250', 'MS-27124', 'CS-0101459', 'G16926', 'US8552004, 44', '(S)-Ceralasertib', '(S)-Ceralasertib', '1352226-87-9']	412.168145	1.66691	positive	mcebio	pluskal_mce_1D2_J9_id
AALSSIXXBDPENJ-FYWRMAATSA-N	AALSSIXXBDPENJ	CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O	E3330	['E3330', '136164-66-4', 'E-3330', 'E 3330', 'APX-3330', 'APX3330', 'CHEMBL578390', 'APX 3330', '(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid', '11267UI968', '(E)-2-((4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylene)undecanoic acid', 'AALSSIXXBDPENJ-FYWRMAATSA-N', '(2E)-3-(5-(2,3-Dimethoxy-6-methyl-1,4-benzoquinoyl))-2-nonyl-2-propenoic acid', 'SCHEMBL3758716', 'SCHEMBL3758719', 'DTXSID201121926', 'HMS3886N15', 'UNII-11267UI968', 'EX-A2212', 'BDBM50303955', 's7445', 'AKOS030626982', 'CCG-268389', '(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]-undecanoic acid', 'HY-19357', 'MS-26179', 'CS-0015424', 'E3330, >=98% (HPLC)', 'APE1/REF-1 REDOX INHIBITOR APX3330', 'A911827', '(E)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-nonylpropenoic acid', '(E)-3-(5,6-Dimethoxy-3-methyl-14-dioxocyclohexa-25-dienyl)-2-nonylpropenoic Acid', '(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]undecanoic acid', 'UNDECANOIC ACID, 2-((4,5-DIMETHOXY-2-METHYL-3,6-DIOXO-1,4-CYCLOHEXADIEN-1-YL)METHYLENE)-, (2E)-', 'Undecanoic acid, 2-((4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene)-, (E)-', 'A14440', 'E3330', 'E3330', '136164-66-4']	378.204239	4.110800000000003	positive	mcebio	pluskal_mce_1D2_J9_id
JANPYFTYAGTSIN-FYJGNVAPSA-N	JANPYFTYAGTSIN	CC(C)c1cc(C=C(C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O	CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O	su1498	['su1498', '168835-82-3', '(E)-2-CYANO-3-(4-HYDROXY-3,5-DIISOPROPYLPHENYL)-N-(3-PHENYLPROPYL)ACRYLAMIDE', 'SU-1498', 'SU 1498', 'Tyrphostin SU 1498', 'CHEMBL261508', 'CHEBI:87158', '(2E)-2-cyano-3-[4-hydroxy-3,5-bis(1-methylethyl)phenyl]-N-(3-phenylpropyl)-2-propenamide', 'AG 1498;Tyrphostin SU 1498', 'JANPYFTYAGTSIN-FYJGNVAPSA-N', '(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide', 'BiomolKI_000063', 'BiomolKI2_000069', 'BMK1-G3', 'SCHEMBL1371456', 'SCHEMBL1371460', 'CHEBI:92611', 'BCP25508', 'Tyrphostin SU 1498, >=98%', 'BDBM50375659', 'HSCI1_000101', 's6535', 'AKOS016004870', 'AG 1498', 'CCG-100667', 'CS-6920', 'NCGC00163388-01', 'NCGC00163388-04', 'AS-77475', 'HY-19326', 'U0103', 'N16987', 'BRD-K34995470-001-03-1', 'Q27159415', '(2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide', '(E)-2-Cyano-3-[4-hydroxy-3,5-bis(1-methylethyl)phenyl]-N-(3-phenylpropyl)-2-propenamide', '(e)-3-(3,5-diisopropyl-4-hydroxyphenyl)-2-[(3-phenyl-n-propyl)amino-carbonyl]acrylnitrile', '(E)-3-(3,5-diisoproyl-4-hydroxyphenyl)-2-[(3-phenyl-n-propyl)aminocarbonyl]acrylonitrile', 'EC-000.2538', '(E)-2-cyano-3-(4-hydroxy-3,5-diisopropyl-phenyl)-N-(3-phenylpropyl)prop-2-enamide', 'AG 1498; Tyrphostin SU 1498', 'su1498', 'SU1498', '168835-82-3']	390.230728	4.613730000000005	both	mcebio	pluskal_mce_1D2_J9_id
LIIWIMDSZVNYHY-UHFFFAOYSA-N	LIIWIMDSZVNYHY	O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1	O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1	ACY-738	['ACY-738', '1375465-91-0', 'ACY738', 'N-Hydroxy-2-((1-phenylcyclopropyl)amino)pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, N-hydroxy-2-[(1-phenylcyclopropyl)amino]-', 'N-hydroxy-2-[(1-phenylcyclopropyl)amino]-5-pyrimidinecarboxamide', 'N-hydroxy-2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxamide', 'SCHEMBL4730434', 'CHEMBL3655950', 'GTPL11120', 'ACY 738', 'BDBM139295', 'HMS3886L12', 'ACY-738?', 'BCP16151', 'EX-A1136', 'MFCD28347706', 's8648', 'AKOS030632723', 'CCG-267161', 'CS-5149', 'NCGC00511370-02', 'AC-35401', 'AS-72026', 'BA168228', 'example 73 [WO2012068109A2]', 'HY-19327', 'DB-101723', 'US8614223, 73', 'A927724', 'B0084-470846', 'ACY-738', 'ACY-738', '1375465-91-0']	270.111676	1.20677	both	mcebio	pluskal_mce_1D2_J9_id
JGRXMPYUTJLTKT-UHFFFAOYSA-N	JGRXMPYUTJLTKT	O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1	O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1	Vadadustat	['Vadadustat', '1000025-07-9', 'AKB-6548', 'PG-1016548', 'Vadadustat [USAN]', 'B506', 'PG1016548', 'B-506', 'N-(5-(3-Chlorophenyl)-3-hydroxypyridine-2-carbonyl)glycine', 'AKB6548', '(5-(3-chlorophenyl)-3-hydroxypicolinoyl)glycine', 'Glycine, N-[[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]carbonyl]-', 'I60W9520VV', '2-[[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid', 'Glycine, N-((5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl)carbonyl)-', 'Vafseo', '2-{[5-(3-chlorophenyl)-3-hydroxypyridin-2-yl]formamido}acetic acid', 'Glycine, N-[[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]carbonyl]-;Glycine, N-[[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]carbonyl]-', 'N-[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]glycine', 'UNII-I60W9520VV', 'US8722895, 11: {[5-(3-Chlorophenyl)-3-hydroxypyridine-2- carbonyl]amino}-acetic acid', 'A1Z', 'Vafseo (TN)', 'VADADUSTAT [INN]', 'VADADUSTAT [JAN]', 'US8722895, 10: {[5-(3-Chlorophenyl)-3-hydroxypyridine-2- carbonyl]amino}-acetic acid trifluoroacetic acid salt', 'VADADUSTAT [WHO-DD]', 'C14H11ClN2O4', 'Vadadustat (JAN/USAN/INN)', 'SCHEMBL1920738', 'CHEMBL3646221', 'GTPL11831', 'JGRXMPYUTJLTKT-UHFFFAOYSA-N', 'BDBM107704', 'DTXSID501179936', 'AMY27885', 'BCP19497', 'EX-A2573', 'GSK128863', 's6490', 'AKOS028114979', 'CS-6373', 'DB12255', 'SB19204', 'US8598210, Table XV, 10', 'US8598210, Table XV, 11', 'AC-30928', 'AS-71695', 'HY-101277', 'Vadadustat; PG-1016548; AKB-6548', 'NS00073389', 'C71001', 'D11078', 'US8598210, 119', 'Q27280485', '2-(5-(3-Chlorophenyl)-3-hydroxypicolinamido)acetic acid', 'AKB-6548; B-506; PG-1016548', '{[5-(3-chlorophenyl)-3-hydroxy-pyridine-2-carbonyl]-amino}-acetic acid', '{[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino}-acetic acid', 'DB-102455', 'J3.560.572J', 'PG-1016548; AKB-6548', 'Vadadustat', 'Vadadustat', '1000025-07-9']	306.040735	1.02486	both	mcebio	pluskal_mce_1D2_J9_id
FHJATBIERQTCTN-UHFFFAOYSA-N	FHJATBIERQTCTN	CCNCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O	CCNCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O	Gardiquimod	['Gardiquimod', '1020412-43-4', 'Y3W4QVW5BY', '1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol', 'CHEMBL1085742', '1-(4-amino-2-((ethylamino)methyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol', '1-(4-amino-2-ethylaminomethylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol', '1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol', 'UNII-Y3W4QVW5BY', '1-yl]-2-methylpropan-2-ol', 'SCHEMBL1256396', 'DTXSID801032731', 'BCP30187', 'EX-A5848', 'VQB41243', 'BDBM50320067', 'AKOS028114560', 'NCGC00387769-01', 'NCGC00387769-02', 'NCGC00387769-04', 'AS-82322', 'HY-103697', 'CS-0032943', 'G13719', 'J-000553', '1-[4-Amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-', '1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methyl-propan-2-ol', '1H-Imidazo(4,5-C)quinoline-1-ethanol, 4-amino-2-((ethylamino)methyl)-alpha,alpha-dimethyl-', '4-Amino-2-((ethylamino)methyl)-alpha,alpha-dimethyl-1H-imidazo(4,5-C)quinoline-1-ethanol', '1H-IMIDAZO(4,5-C)QUINOLINE-1-ETHANOL, 4-AMINO-2-((ETHYLAMINO)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-', '4-AMINO-2-((ETHYLAMINO)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-1H-IMIDAZO(4,5-C)QUINOLINE-1-ETHANOL', '9K3', 'J3.515.101J', '1159840-61-5', 'Gardiquimod (diTFA)', 'Gardiquimod trifluoroacetate', '4Y6M4HJ0WU', '1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;2,2,2-trifluoroacetic acid', '1H-Imidazo[4,5-c]quinoline-1-ethanol, 4-amino-2-[(ethylamino)methyl]-alpha,alpha-dimethyl-, 2,2,2-trifluoroacetate (1:2)', 'Gardiquimod TFA', '1H-Imidazo(4,5-C)quinoline-1-ethanol, 4-amino-2-((ethylamino)methyl)-alpha,alpha-dimethyl-, 2,2,2-trifluoroacetate (1:2)', 'Gardiquimodtrifluoroacetate', 'UNII-4Y6M4HJ0WU', 'CHEMBL470426', 'BCP30186', 'AKOS037648516', 'HY-103697A', 'BS-14372', 'CS-0032944', 'D80640', 'Gardiquimod TFA salt;Gardiquimod trifluoroacetate', '1-(4-Amino-2-((ethylamino)methyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol bis(2,2,2-trifluoroacetate)', '1H-IMIDAZO(4,5-C)QUINOLINE-1-ETHANOL, 4-AMINO-2-((ETHYLAMINO)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-, 2,2,2-TRIFLUOROACETATE (1:2)', 'Gardiquimod', 'Gardiquimod (diTFA)', '1159840-61-5']	313.19026	0.7549399999999999	positive	mcebio	pluskal_mce_1D2_J9_id
CJQGLLUJIVNREL-HKBQPEDESA-N	CJQGLLUJIVNREL	CCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1	CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1	Thiomyristoyl	['Thiomyristoyl', '1429749-41-6', 'CHEMBL4129995', 'benzyl (S)-(1-oxo-1-(phenylamino)-6-tetradecanethioamidohexan-2-yl)carbamate', 'benzyl N-[(2S)-1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate', 'N-[(1S)-1-[(Phenylamino)carbonyl]-5-[(1-thioxotetradecyl)amino]pentyl]-carbamicAcidPhenylmethylEster', 'Thiomyristoyl?', 'EX-A4227', 'BDBM50276140', 'MFCD30738003', 'NSC773409', 's8245', 'AKOS032946700', 'CCG-270137', 'CS-6258', 'NSC-773409', 'AC-35797', 'BS-15398', 'HY-101278', 'C72686', 'A935158', 'N2-[(Benzyloxy)carbonyl]-N-phenyl-N6-tetradecanethioyl-L-lysinamide', 'benzyl N-[(1S)-1-(phenylcarbamoyl)-5-tetradecanethioamidopentyl]carbamate', 'Thiomyristoyl', 'Thiomyristoyl', '1429749-41-6']	581.365113	8.273180000000005	negative	mcebio	pluskal_mce_1D2_J9_id
XKFTZKGMDDZMJI-HSZRJFAPSA-N	XKFTZKGMDDZMJI	COC(C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1	CO[C@@H](C(=O)N1Cc2c(C1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)n[nH]2)c1ccccc1	Danusertib	['Danusertib', '827318-97-8', 'PHA-739358', 'Danusertib (PHA-739358)', 'PHA 739358', 'Danusertib [INN]', '(R)-N-(5-(2-methoxy-2-phenylacetyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide', 'CHEMBL402548', 'M3X659D0FY', 'PHA-739358 (danusertib)', 'MMV676600', 'N-(5-((2R)-2-methoxy-2-phenylacetyl)-1,4,5,6-tetrahydropyrrolo(3,4-c)pyrazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide', 'PHA739358', 'Danusertib, PHA-739358', '(R)-N-(5-(2-Methoxy-2-phenylacetyl)-1,4,5,6-tetrahydropyrrolo-[3,4-c]pyrazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide', 'N-[5-((2R)-2-Methoxy-2-phenylethanoyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide', '5-Amido-pyrrolopyrazole 9d', 'UNII-M3X659D0FY', 'DANUSERTIB [WHO-DD]', 'PHA-739358,Danusertib', 'MLS006011243', 'Danusertib; PHA-739358', 'SCHEMBL466509', 'GTPL7937', 'BDBM12985', 'CHEBI:94490', '2j50', 'XKFTZKGMDDZMJI-HSZRJFAPSA-N', 'BCPP000266', 'DTXSID301002864', 'BCP01750', 'EX-A1599', 'N-{5-[(2R)-2-methoxy-2-phenylethanoyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}-4-(4-methylpiperazin-1-yl)benzamide', 'MFCD12024692', 'NSC784415', 'NSC800086', 'AKOS015896691', 'AKOS015995140', 'AC-8443', 'BCP9000582', 'CCG-264823', 'CS-0152', 'DB11778', 'NSC-784415', 'NSC-800086', 'PHA-739358;', 'NCGC00263203-01', 'NCGC00263203-02', 'NCGC00263203-09', 'AS-16243', 'HY-10179', 'SMR004700684', 'NS00070348', 'S1107', 'SW219462-1', 'A24232', 'SR-05000022541', 'J-502504', 'SR-05000022541-1', 'BRD-K07881437-001-01-2', 'Q27076981', '(S)-N-(5-(2-methoxy-2-phenylacetyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide', 'Benzamide, 4-(4-methyl-1-piperazinyl)-N-(1,4,5,6-tetrahydro-5-((2R)-     methoxyphenylacetyl)pyrrolo(3,4-c)pyrazol-3-yl)-', 'N-[5-((2R)-2-Methoxy-2-phenylethanoyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide, 95%', 'N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide', 'N-{5-[(2R)-2-methoxy-2-phenylacetyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-4-(4-methylpiperazin-1-yl)benzamide', 'N-{5-[Methoxy(phenyl)acetyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}-4-(4-methylpiperazin-1-yl)benzene-1-carboximidic acid', 'Danusertib - PHA-739358', 'N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide', 'EC-000.2352', 'Danusertib', 'Danusertib', '827318-97-8']	474.237939	1.6636400000000011	both	mcebio	pluskal_mce_1D2_J9_id
MPFZAIDTRUPTSU-LOSJGSFVSA-N	MPFZAIDTRUPTSU	COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1	COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1	1435265-06-7	['1435265-06-7', 'Methyl benzoyl-L-tryptophyl-D-phenylalaninate', 'HCH6-1', 'methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate', 'CHEMBL4556626', 'SCHEMBL16618111', 'HCH6-1?', 'AKOS037648739', 'BS-15420', 'HY-101283', 'CS-0021082', 'D81096', 'methyl (2R)-2-[(2S)-3-(1H-indol-3-yl)-2-(phenylformamido)propanamido]-3-phenylpropanoate', 'N-Benzoyl-L-Trp-D-Phe-OMe', 'MFCD32197174', '1435265-06-7', 'HCH6-1', '1435265-06-7']	469.200156	2.8169500000000003	both	mcebio	pluskal_mce_1D2_J10_id
XPPKZMFJCSEUSX-UHFFFAOYSA-N	XPPKZMFJCSEUSX	Nc1ccc(SCC(=O)Nc2cc3c(cc2)nc(NC(=O)c2ccc(C(F)(F)F)cc2)s3)cc1	Nc1ccc(SCC(=O)Nc2cc3c(cc2)nc(NC(=O)c2ccc(C(F)(F)F)cc2)s3)cc1	ZM223	['ZM223', '2031177-48-5', 'N-[6-[[2-(4-Aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide', 'CHEMBL4102405', 'SCHEMBL23760388', 'XPPKZMFJCSEUSX-UHFFFAOYSA-N', 'BCP32735', 'EX-A4174', 'ZM223?', 'AKOS040740620', 'ZM-223;ZM 223', 'AC-35684', 'TS-07919', 'HY-101790', 'CS-0021900', 'ZM223 (hydrochloride)', 'HY-101790A', 'MS-29941', 'CS-0102476', 'ZM223 hydrochloride (2031177-48-5 free base)', 'ZM223', 'ZM223 (hydrochloride)', None]	502.074502	4.092720000000003	both	mcebio	pluskal_mce_1D2_J10_id
VWBDGXJRQZDLRV-CSKARUKUSA-N	VWBDGXJRQZDLRV	O=C(C=Cc1cc2ccccc2cc1)c1cnccc1	O=C(/C=C/c1cc2ccccc2cc1)c1cnccc1	DMU2105	['DMU2105', '1031063-36-1', '1821143-79-6', '(E)-3-naphthalen-2-yl-1-pyridin-3-ylprop-2-en-1-one', 'CHEMBL4059677', '(E/Z)-DMU2105', '3-(naphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one', '(2E)-3-(naphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one', 'SCHEMBL17233301', 'BCP29862', 'EX-A2785', 'EX-A3558', 'BDBM50236955', 'AKOS040733000', 'DMU-2105(CYP1B1 inhibitor 7k)?', 'HY-101284A', 'NCGC00320307-01', 'AC-35686', 'CS-0102760', 'S0175', 'G13708', 'AB01147061-03', 'AB01147061-04', 'Z46041015', 'CAS:1031063-36-1;DMU 2105;DMU-2105', '(E)-3-(naphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one', 'DMU-2105(CYP1B1 inhibitor 7k)', 'DMU2105', 'DMU2105', '1821143-79-6']	259.099714	3.593060000000002	positive	mcebio	pluskal_mce_1D2_J10_id
SYOKIDBDQMKNDQ-XWTIBIIYSA-N	SYOKIDBDQMKNDQ	N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2	N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2	Vildagliptin	['Vildagliptin', 'Galvus', '274901-16-5', 'Xiliarx', 'Jalra', 'NVP-LAF237', 'Equa', 'LAF237', 'LAF-237', 'LAF 237', 'NVP-LAF 237', 'Vitagliptin', 'Vildagliptin (LAF-237)', 'NVP-LAF-237', 'Vidagliptin (see Vildagliptin)', 'UNII-I6B4B2U96P', '(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile', 'I6B4B2U96P', 'CHEMBL142703', '(2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile', '(2S)-(((3-hydroxyadamantan-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile', '2-Pyrrolidinecarbonitrile, 1-(((3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)amino)acetyl)-, (2S)-', 'VILDAGLIPTIN (MART.)', 'VILDAGLIPTIN [MART.]', '2-Pyrrolidinecarbonitrile, 1-[2-[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-, (2S)-', '(-)-(2S)-1-(((3-HYDROXYTRICYCLO(3.3.1.1(SUP(3,7))DEC-1-YL)AMINO)ACETYL)PYRROLIDINE-2-CARBONITRILE', '(2S)-1-(((3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)AMINO)ACETYL)PYRROLIDINE-2-CARBONITRILE', '2-PYRROLIDINECARBONITRILE, 1-(((3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)AMINO)ACETYL)-, (2S)-', 'Galvus (TN)', 'Vildagliptin [USAN]', 'DTXSID80881091', 'vildagliptine', 'vildagliptinum', 'Vildagliptina', 'Zomelis', 'Vildagliptin (JAN/USAN/INN)', '(2S)-{((3-Hydroxyadamantan-1-yl)amino)acetyl}pyrrolidine-2-carbonitrile', '(2S)-1-(((3-Hydroxytricyclo(3.3.1.13,7)dec-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile', '(2S)-1-{[(3-Hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile', 'Vildagliptin [USAN:INN:BAN:JAN]', 'Vildagliptin- Bio-X', 'Equa (TN)', 'VILDAGLIPTIN [MI]', 'VILDAGLIPTIN [INN]', 'VILDAGLIPTIN [JAN]', 'SCHEMBL16579', 'VILDAGLIPTIN [WHO-DD]', 'GTPL6310', 'VILDAGLIPTIN [EMA EPAR]', 'BDBM11695', 'A10BD08', 'A10BH02', '(S)-1-(2-(((1r,3R,5R,7S)-3-hydroxyadamantan-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile', 'CHEBI:135285', 'SYOKIDBDQMKNDQ-XWTIBIIYSA-N', 'DTXCID201022401', 's3033', 'AKOS015898120', 'AC-1273', 'CCG-267505', 'CS-1465', 'DB04876', 'NCGC00386200-01', 'NCGC00386200-02', '1ST11066', 'BV164521', 'HY-14291', 'AM20090695', 'NS00010516', 'SW220049-1', 'D07080', 'AB01566863_01', 'EN300-18527744', 'Q421042', '(2S)-1-[N-(3-Hydroxyadamantan-1-yl)glycyl]pyrrolidine-2-carbonitrile', '(2S)-1-{[(3-hydroxyadamant-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile', '(2S)-1-{2-[(3-Hydroxyadamant-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile', '1-[2-[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-2S-pyrrolidinecarbonitrile', '2S)-1-[[(3-Hydroxytricyclo[3.3.1.13,7]decane-1-yl)amino]acetyl]-2-pyrrolidinecarbonitrile', 'LAF237; NVP-LAF 237', 'Vildagliptin', 'Vildagliptin', '274901-16-5']	303.194677	1.1742799999999989	missing	mcebio	pluskal_mce_1D2_J10_id
AAJMQTLFRTZCJK-UHFFFAOYSA-N	AAJMQTLFRTZCJK	CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	TPPU	"['TPPU', '1222780-33-7', '1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea', '1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea', 'CHEMBL1258904', '4od0', 'MLS002415561', 'SCHEMBL2719075', 'AAJMQTLFRTZCJK-UHFFFAOYSA-N', 'HMS2196N04', 'HMS3329C07', 'BCP19687', 'EX-A2508', 'XYB78033', 'BDBM50327809', 'AKOS027470313', 'CS-6315', 'AC-36106', 'BS-14713', 'SMR001339076', 'HY-101294', 'D80573', 'Q27453222', '1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl] urea', '3-(1-propanoylpiperidin-4-yl)-1-[4-(trifluoromethoxy)phenyl]urea', ""n-(1-propionylpiperidin-4-yl)-n'-[4-(trifluoromethoxy)phenyl]urea"", '2RV', ""N-[1-(1-Oxopropyl)-4-piperidinyl]-N'-[4-(trifluoromethoxy)phenyl]urea"", 'TPPU', 'TPPU', '1222780-33-7']"	359.145676	2.26468	both	mcebio	pluskal_mce_1D2_J10_id
VZDUQPHKUBZMLW-UHFFFAOYSA-N	VZDUQPHKUBZMLW	O=[N+]([O-])c1c(S(=O)(=O)c2ccccc2)ccc(Cl)c1	O=[N+]([O-])c1c(S(=O)(=O)c2ccccc2)ccc(Cl)c1	86030-08-2	['86030-08-2', '4-Chloro-2-nitro-1-(phenylsulfonyl)benzene', 'BTB-1', '1-(benzenesulfonyl)-4-chloro-2-nitrobenzene', 'BTB1', '4-Chloro-2-nitrodiphenyl sulfone', 'BTB 1', '4-Chloro-2-nitrodiphenylsulfone', 'NSC156750', 'NSC 156750', 'NSC658180', '4-Chloro-2-nitro-1-(phenylsulphonyl)benzene', '4-Chloranyl-2-Nitro-1-(Phenylsulfonyl)benzene', '1-(benzenesulfonyl)-4-chloro-2-nitro-benzene', '1-Benzenesulfonyl-4-chloro-2-nitro-benzene', '4-Chloro-2-nitrodiphenyl sulphone', 'NSC-156750', 'Maybridge1_000740', 'CHEMBL1990168', 'SCHEMBL11727447', 'HMS543J14', 'DTXSID40235359', 'BCP28975', 'BTB 02874', 'MFCD00052250', 's6796', '2-Benzenesulfonyl-5-chloronitrobenzene', 'AKOS015840629', 'AS-5263', 'CCG-234038', 'CS-6523', 'NSC 658180', 'NSC-658180', 'NCI60_020339', '1-Benzenesulfonyl-4-chloro-2-nitrobenzene', 'DB-056896', 'HY-101770', 'C76782', 'J-514978', '(5-Chloro-2-(phenylsulfonyl)phenyl)(hydroxy)azane oxide', '9V5', 'FT-0618036', '86030-08-2', 'BTB-1', '86030-08-2']	296.986256	2.48437	missing	mcebio	pluskal_mce_1D2_J10_id
CNGHPXKWPGIDSK-UHFFFAOYSA-N	CNGHPXKWPGIDSK	CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	346692-04-4	['346692-04-4', 'DC260126', 'N-(4-butylphenyl)-4-fluorobenzenesulfonamide', 'DC-260126', 'CHEMBL3931570', 'Oprea1_825888', 'SCHEMBL18058899', 'BCP32685', 'WNA69204', 'BDBM50196405', 'MFCD00784423', 'STK076838', 'AKOS003265834', 'CS-7709', 'NCGC00387268-04', 'AS-16530', 'DC260126?', 'HY-101906', 'C74786', 'N-(4-Butylphenyl)-4-fluorobenzene-1-sulfonamide', 'A899626', 'DC 260126; DC-260126', 'N~1~-(4-BUTYLPHENYL)-4-FLUORO-1-BENZENESULFONAMIDE', 'DC 260126', 'N-(4-butylphenyl)-4-fluoro-1-benzenesulfonamide', '346692-04-4', 'DC260126', '346692-04-4']	307.104228	3.4257700000000018	negative	mcebio	pluskal_mce_1D2_J10_id
YCVGLKWJKIKVBI-MJGOQNOKSA-N	YCVGLKWJKIKVBI	CC(C)c1c2nc(NCC3CCNCC3O)cc(NCc3ccccc3)n2nc1	CC(C)c1c2nc(NC[C@H]3CCNC[C@@H]3O)cc(NCc3ccccc3)n2nc1	Samuraciclib	['Samuraciclib', 'CT7001', 'ICEC0942', 'ICEC-0942', '1805833-75-3', 'ICEC0942 free base', 'CT-7001', '46D4HS9ODA', '1805833-75-3 (free base)', 'Samuraciclib HCl', '(3~{R},4~{R})-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol', '(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol', '3-Piperidinol, 4-(((3-(1-methylethyl)-7-((phenylmethyl)amino)pyrazolo(1,5-a)pyrimidin-5-yl)amino)methyl)-, (3R,4R)-', 'ICEC 0942', 'Samuraciclib?', '(3r,4r)-4-[[[7-[(Phenylmethyl)amino]-3-Propan-2-Yl-Pyrazolo[1,5-A]pyrimidin-5-Yl]amino]methyl]piperidin-3-Ol', '3-Piperidinol, 4-[[[3-(1-methylethyl)-7-[(phenylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-, (3R,4R)-', 'Samuraciclib di-HCl', 'CT7001 di-HCl', 'SAMURACICLIB [INN]', 'UNII-46D4HS9ODA', 'CT-7001 di-HCl', 'CT7001 HCl', 'SAMURACICLIB [WHO-DD]', 'CT-7001 HCl', 'GTPL9903', 'CHEMBL4297488', 'SCHEMBL17032274', 'EX-A3445', 'BDBM50526797', 'NSC832261', 'NSC835588', 'NSC-832261', 'NSC-835588', 'HY-103712', '(3R,4R)-4-((7-(benzylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-5-ylamino)methyl)piperidin-3-ol dihydrochloride', '(3R,4R)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol', '3-Piperidinol,4-[[[3-(1-methylethyl)-7-[(phenylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-,(3R,4R)-', 'MFCD32638713', '(3R,4R)-4-(((7-(Benzylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-5-yl)amino)methyl)piperidin-3-ol', '1805789-54-1', 'Samuraciclib (hydrochloride)', 'CT7001 hydrochloride', 'ICEC0942 HCl', 'ICEC0942 hydrochloride', 'CT-7001 hydrochloride', 'YOH5NJ0DC3', 'ICEC-0942 hydrochloride', '(3R,4R)-4-(((7-(Benzylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-5-yl)amino)methyl)piperidin-3-ol hydrochloride', '1805789-54-1 (HCl)', '(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;hydrochloride', '3-Piperidinol, 4-(((3-(1-methylethyl)-7-((phenylmethyl)amino)pyrazolo(1,5-a)pyrimidin-5-yl)amino)methyl)-, hydrochloride (1:1), (3R,4R)-', 'Samuraciclib hydrochloride', 'UNII-YOH5NJ0DC3', 'SCHEMBL18298190', 'EX-A3445A', 'MFCD31657343', 'ICEC0942 (CT7001)', 'HY-103712A', 'MS-27670', 'CS-0039275', 'ICEC0942 hydrochlorideCT7001 hydrochloride', 'S8722', 'A903345', '(3R,4R)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol hydrochloride', 'CT7001 (hydrochloride); ICEC0942 (hydrochloride)', 'Samuraciclib', 'Samuraciclib (hydrochloride)', '1805789-54-1']	394.24811	1.762249999999999	both	mcebio	pluskal_mce_1D2_J10_id
HZLAWYIBLZNRFZ-VXGBXAGGSA-N	HZLAWYIBLZNRFZ	O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O	O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O	Miridesap	"['Miridesap', 'cphpc', '224624-80-0', 'Ro 63-8695', 'GSK2315698', ""(2'R)-adipoyldi-D-proline"", 'Miridesap [USAN]', ""1,1'-hexanedioyldi-D-proline"", 'WO97N24A47', '(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylic acid', 'GSK-2315698', 'RO-638695', ""D-Proline, 1,1'-(1,6-dioxo-1,6-hexanediyl)bis-"", ""(2R,2'R)-1,1'-Adipoylbis(pyrrolidine-2-carboxylic acid)"", 'CPOHPC acid', '(2r)-1-[6-[(2r)-2-Carboxypyrrolidin-1-Yl]-6-Oxidanylidene-Hexanoyl]pyrrolidine-2-Carboxylic Acid', 'UNII-WO97N24A47', '4avt', 'CPHPC(Miridesap)', 'GHE', 'Ro-63-8695', 'MIRIDESAP [INN]', 'Miridesap (USAN/INN)', 'MIRIDESAP [WHO-DD]', ""1,1'-(1,6-Dioxo-1,6-hexanediyl)bis-D-proline"", 'CHEMBL25263', 'GTPL8256', 'SCHEMBL1537496', 'DTXSID00176996', 'HZLAWYIBLZNRFZ-VXGBXAGGSA-N', 'ZIA62480', 'AKOS030528069', 'compound 52 [PMID 14998318]', 'DB13087', 'Ro63-8695', 'R-1-(6-(R-2-carboxypyrrolidin-1-yl)-6-oxohexanoyl)pyrrolidine-2-carboxylic acid', 'AC-35760', 'BS-16672', 'HY-101861', 'CS-0022098', 'NS00069687', 'D11464', 'D83697', 'A901596', 'Q5013646', ""1,1'-(1,6-DIOXO-1,6-HEXANEDIYL)BIS(D-PROLINE"", ""(2R,2'R)-1,1'-Adipoylbis(pyrrolidine-2-carboxylicacid)"", 'CARBOXY PYRROLIDINE HEXANOYL PYRROLIDINE CARBOXYLATE', ""D-PROLINE, 1,1'-(1,6-DIOXO-1,6-HEXANEDIYL)BIS"", ""(2R,2'R)-1,1'-(1,6-Dioxo-1,6-hexanediyl)di(2-pyrrolidinecarboxylic acid)"", '(R)-1-[6-[(R)-2-carboxy-pyrrolidin-1-yl]-6-oxo-hexanoyl]-pyrrolidine-2-carboxylic acid', 'r-1-[6-[r-2-carboxy-pyrrolidin-1-yl]-6-oxo-hexanoyl] pyrrolidine-2-carboxylic acid', ""(2R,2'R)-1,1'-(1,6-dioxohexane-1,6-diyl)dipyrrolidine-2-carboxylic acid (non-preferred name)"", '(R)-1-(6-((R)-2-CARBOXY-PYRROLIDIN-1-YL)-6-OXO-HEXANOYL)PYRROLIDINE-2-CARBOXYLIC ACID', 'A17078', 'CPHPC; Ro63-8695; GSK2315698', 'Miridesap', 'Miridesap', '224624-80-0']"	340.163436	0.6979999999999995	both	mcebio	pluskal_mce_1D2_J10_id
MZZLGJHLQGUVPN-HAWMADMCSA-N	MZZLGJHLQGUVPN	COc1cc(F)c(C(C)C)cc1-c1c(CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)cc(C(F)(F)F)cc1	COc1cc(F)c(C(C)C)cc1-c1c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)cc(C(F)(F)F)cc1	Anacetrapib	"['Anacetrapib', '875446-37-0', 'MK-0859', 'MK0859', 'Anacetrapib (MK-0859)', '(4s,5r)-5-[3,5-bis(trifluoromethyl)phenyl]-3-({2-[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]-5-(trifluoromethyl)phenyl}methyl)-4-methyl-1,3-oxazolidin-2-one', 'P7T269PR6S', 'CHEMBL1800807', ""(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one"", ""(4S,5R)-5-(3,5-Bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methyl)-4-methyloxazolidin-2-one"", 'MK 0859', ""(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methyl)-4-methyloxazolidin-2-one."", '(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one', 'Anacetrapib [USAN]', 'Anacetrapib [USAN:INN]', 'UNII-P7T269PR6S', 'MFCD16294903', 'ANACETRAPIB [MI]', 'ANACETRAPIB [INN]', 'ANACETRAPIB [JAN]', 'Anacetrapib (JAN/USAN)', '15?-Hydroxy Testosterone', 'ANACETRAPIB [MART.]', 'ANACETRAPIB [WHO-DD]', 'MLS006010190', 'SCHEMBL531448', 'GTPL8400', 'DTXSID90236452', 'EX-A420', 'BCPP000402', 'AMY19494', 'BCP02374', 'BDBM50348228', 's2748', 'AKOS025290725', 'BCP9000299', 'CCG-270307', 'CS-0636', 'DB06630', 'NCGC00346671-01', 'AC-25517', 'AS-19552', 'HY-12090', 'SMR004701293', 'NS00072888', 'A24886', 'D08855', 'J-501484', 'Q4750639', '15alpha-Hydroxy Testosterone (1mg/ml in Acetonitrile)', ""(4S,5R)-5-(3,5-bis(Trifluoromethyl)phenyl)-3-((4'-fluoro-2'-methoxy-5'-(propan-2- yl)-4-(trifluoromethyl)(1,1'-biphenyl)-2-yl)methyl)-4-methyl-1,3-oxazolidin-2-one"", ""(4S,5R)-5-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-3-((4'-FLUORO-2'-METHOXY-5'-(PROPAN-2-YL)-4-(TRIFLUOROMETHYL)(1,1'-BIPHENYL)-2-YL)METHYL)-4-METHYL-1,3-OXAZOLIDIN-2-ONE"", ""(4S,5r)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl)methyl)-4-methyl-1 ,3-oxazolidin-2-one"", ""(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl)methyl)-4-methyloxazolidin-2-one"", ""(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[4'-fluoro-2'-methoxy-5'-(1-methylethyl)-4-(trifluoromethyl)[1,1'-biphenyl]-2-yl]methyl]-4-methyl-2-Oxazolidinone"", ""(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-5'isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one"", ""(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-5'isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}4-methyl-1,3-oxazolidin-2-one"", ""2-Oxazolidinone, 5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-2'-methoxy-5'-(1- methylethyl)-4-(trifluoromethyl)(1,1'-biphenyl)-2-yl)methyl)-4-methyl-, (4S,5R)-"", ""MK-0859;(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one"", 'Anacetrapib-[d3]', 'Anacetrapib - MK-0859', 'Anacetrapib', 'Anacetrapib', '875446-37-0']"	637.167476	8.592410000000003	negative	mcebio	pluskal_mce_1D2_J10_id
OTTDLWFVHQYRDA-UHFFFAOYSA-N	OTTDLWFVHQYRDA	CC(C)c1cc(Br)c(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	CC(C)c1cc(Br)c(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	755002-90-5	['755002-90-5', 'VU0134992', '2-(2-bromo-4-isopropylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide', 'VU 0134992', 'MLS001123792', '2-[2-bromo-4-(propan-2-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide', 'SMR000665917', '2-(2-Bromo-4-isopropylphenoxy)-N-(2,2,6,6- tetramethylpiperidin-4-yl)acetamide', 'CHEMBL1871911', 'GTPL11821', 'HMS2983G10', 'VU992', 'tetramethylpiperidin-4-yl)acetamide', 'BCP33228', 'EX-A3099', 'STK125873', 'VU-992', 'ZB1578', 'AKOS001683690', '2-(2-bromo-4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide', 'AC-36329', 'TS-09794', 'HY-122560', 'CS-0087021', 'EU-0083095', 'VU-0134992', 'VU0134992?', 'F81799', '2-(2-Bromo-4-isopropylphenoxy)-N-(2,2,6,6-', 'SR-01000832155', 'SR-01000832155-2', '2-(2-bromo-4-isopropylphenoxy)-n-(2,2,6,6-tetramethyl piperidin-4-yl)acetamide', 'VU 992; VU992; VU-0134992; VU 0134992; VU0134992', '1052515-91-9', 'VU0134992 (hydrochloride)', '2-(2-BROMO-4-ISOPROPYLPHENOXY)-N-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)ACETAMIDE HYDROCHLORIDE', '2-(2-Bromo-4-isopropylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamidehydrochloride', '2-(2-bromo-4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;hydrochloride', 'VU0134992 hydrochloride', 'MFCD05985784', 'HY-122560A', 'MS-28106', 'CS-0114959', 'D81703', '755002-90-5', 'VU0134992 (hydrochloride)', '1052515-91-9']	410.15689	3.859580000000003	positive	mcebio	pluskal_mce_1D2_J11_id
IBEWMFVUBLAYJT-SILNSSARSA-N	IBEWMFVUBLAYJT	O=C1N=C(N2CCN(CCO)CC2)SC1=Cc1ccc(-c2ccccc2)cc1	O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc(-c2ccccc2)cc1	Mcl1-IN-8	"['Mcl1-IN-8', '678158-55-9', 'Mcl-1-PUMA Modulator-8', '(5Z)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-4-one', 'CLZ-8', ""5-([1,1'-Biphenyl]-4-ylmethylene)-2-(4-(2-hydroxyethyl)piperazin-1-yl)thiazol-4(5H)-one"", '5-Biphenyl-4-ylmethylene-2-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-thiazol-4-one', 'STK795397', 'AKOS000351887', 'MS-26603', 'HY-122627', 'CS-0087642', 'G13645', '(5Z)-5-(biphenyl-4-ylmethylidene)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4(5H)-one', 'Mcl1-IN-8', 'Mcl1-IN-8', '678158-55-9']"	393.151098	2.499070000000001	positive	mcebio	pluskal_mce_1D2_J11_id
AYJRTVVIBJSSKN-UHFFFAOYSA-N	AYJRTVVIBJSSKN	CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1	CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1	GSK1292263	['GSK1292263', '1032823-75-8', 'GSK-1292263', '3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole', 'GSK 1292263', 'GSK-1292263A', 'GSK-263A', '5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole', 'R1J57STA6O', '5-(((1-(3-(1-Methylethyl)-1,2,4-oxadiazol-5-yl)-4-piperidinyl)methyl)oxy)-2-(4-(methylsulfonyl)phenyl)pyridine', 'GPR119 receptor agonist GS1292263', 'Pyridine, 5-((1-(3-(1-methylethyl)-1,2,4-oxadiazol-5-yl)-4-piperidinyl)methoxy)-2-(4-(methylsulfonyl)phenyl)-', '5-[[[1-[3-(1-Methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl]methyl]oxy]-2-[4-(methylsulfonyl)phenyl]pyridine', 'UNII-R1J57STA6O', 'AYJRTVVIBJSSKN-UHFFFAOYSA-N', '5-[({1-[3-(1-Methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}methyl)oxy]-2-[4-(methylsulfonyl)phenyl]pyridine', 'GSK1292263A', 'MLS006011146', 'SCHEMBL387238', 'CHEMBL3187503', 'EX-A042', 'DTXSID501025666', 'HMS3655D04', 'AMY24151', 'BCP02375', 'BDBM50463649', 'MFCD18385004', 's2149', 'AKOS016011432', 'BCP9000735', 'CCG-269300', 'CS-0228', 'DB12627', 'EX-7217', 'GSK 1292263 [WHO-DD]', 'SB16859', 'NCGC00346568-01', 'NCGC00346568-02', 'NCGC00346568-05', 'AC-28440', 'AS-56171', 'HY-12066', 'SMR004702922', 'FT-0725784', 'NS00072909', 'SW219532-1', 'A25170', 'W11669', 'J-516594', 'Q27287662', '5-((1-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methoxy)-2-(4-(methylsulfonyl)phenyl)pyridine', '5-[({1-[3-(1-Methylethyl )-1,2,4-oxadiazol-5-yl]-4-piperidinyl}methyl)oxy]-2-[4-(methylsulfonyl)phenyl]pyridine', '5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazo', 'GSK1292263', 'GSK1292263', '1032823-75-8']	456.183126	2.5681400000000014	both	mcebio	pluskal_mce_1D2_J11_id
KVLFRAWTRWDEDF-IRXDYDNUSA-N	KVLFRAWTRWDEDF	COc1c(CO)cc(-c2nc3nc(N4CCOCC4C)nc(N4CCOCC4C)c3cc2)cc1	COc1c(CO)cc(-c2nc3nc(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)c3cc2)cc1	AZD8055	['AZD8055', '1009298-09-2', 'AZD-8055', 'AZD 8055', '(5-(2,4-bis((S)-3-methylmorpholino)pyrido[2,3-d]pyrimidin-7-yl)-2-methoxyphenyl)methanol', '[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol', 'UNII-970JJ37FPW', '970JJ37FPW', '(5-(2,4-bis((3S)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol', 'CHEMBL1801204', 'AZ-12600000', '(5-(2,4-Bis((S)-3-methylmorpholino)pyrido-[2,3-d]pyrimidin-7-yl)-2-methoxyphenyl)methanol', 'Benzenemethanol, 5-[2,4-bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-', '(5-(2,4-bis((3S)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol.', '(5-{2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl}-2-methoxyphenyl)methanol', '[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol', 'KVLFRAWTRWDEDF-IRXDYDNUSA-N', 'MLS006010169', 'SCHEMBL298416', 'GTPL7714', 'CHEBI:91329', 'EX-A044', 'AZD 8055 [WHO-DD]', 'DTXSID001020704', 'AMY24189', 'BCP02171', 'EX-A1549', 'BDBM50348452', 'MFCD16660191', 'NSC758871', 'NSC799351', 's1555', 'AKOS016009126', 'BCP9000367', 'CCG-264912', 'CS-0067', 'DB12774', 'NSC-758871', 'NSC-799351', 'SS-4787', '[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-phenyl]methanol', 'AC-28424', 'HY-10422', 'SMR004701277', 'NS00072625', 'SW218287-2', 'J-502775', 'BRD-K69932463-001-02-3', 'Q27074792', '[5-[2,4-bis((3s)-3-methylmorpholin -4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol', '{5-[2,4-bis(3S)(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl}methanol', '5-[2,4-Bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy benzenemethanol', 'AZD-8055 [WHO-DD]', 'AZD8055', 'AZD-8055', '1009298-09-2']	465.237604	0.5561200000000015	positive	mcebio	pluskal_mce_1D2_J11_id
XQGZSYKGWHUSDH-UHFFFAOYSA-N	XQGZSYKGWHUSDH	O=C(O)c1ccc(OCCn2ccnc2)cc1	O=C(O)c1ccc(OCCn2ccnc2)cc1	DAZOXIBEN	['DAZOXIBEN', '78218-09-4', '4-(2-imidazol-1-ylethoxy)benzoic acid', 'Dazoxiben free base', '103735-00-8', '4-(2-(1H-Imidazol-1-yl)ethoxy)benzoic acid', '4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid', 'p-(2-Imidazol-1-ylethoxy)benzoic acid', 'Benzoic acid, 4-(2-(1H-imidazol-1-yl)ethoxy)-', '4-(2-(1-Imidazolyl)ethoxy)benzoic acid', 'CHEMBL267473', 'DTXSID9045639', '09ZFC7974Q', 'Dazoxiben [INN-Spanish]', 'NCGC00018938-03', 'Dazoxibene', 'Dazoxibene [INN-French]', 'Dazoxibenum [INN-Latin]', 'Dazoxibenum', 'Dazoxiben [INN:BAN]', '4-[2-(1-imidazolyl)ethoxy]benzoic acid', 'UK 37248', '4-(2-(1-Imidazolyl)ethoxy)benzoesaeure', 'UNII-09ZFC7974Q', 'AH-P 719', 'AH-P-719', '1-[2-(4-carboxyphenoxy)ethyl]imidazole', 'DAZOXIBEN [INN]', 'Imidazole N-1 deriv. 13', 'Oprea1_249918', 'SCHEMBL11554', 'CBDivE_009681', 'MLS006010101', 'BDBM7962', 'GTPL5175', 'DTXCID7025639', 'AH-P719', 'XQGZSYKGWHUSDH-UHFFFAOYSA-N', 'Tox21_110859', 'AKOS005872303', 'DB03052', 'NCGC00018938-01', 'NCGC00018938-02', 'NCGC00023830-02', 'AS-14224', 'SMR000059716', '4-(2-Imidazol-1-yl-ethoxy)-benzoic acid', '4-[2-(imidazol-1-yl)ethoxy]benzoic acid', 'CAS-78218-09-4', 'DB-056294', 'NS00073492', 'A839366', 'Q5243688', '4-(2-Imidazol-1-yl-ethoxy)-benzoic acid; hydrochloride', 'FT-0603126', '74226-22-5', 'DAZOXIBEN', 'Dazoxiben', '74226-22-5']	232.084792	1.14318	both	mcebio	pluskal_mce_1D2_J11_id
JYYLVUFNAHSSFE-UHFFFAOYSA-N	JYYLVUFNAHSSFE	Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21	Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21	Pamapimod	['Pamapimod', '449811-01-2', 'RO 4402257', 'R1503', 'Ro-4402257', 'CHEMBL1090089', 'CHEBI:90685', 'R-1503', '8S2C9V11K4', '6-(2,4-Difluorophenoxy)-2-[[3-hydroxy-1-(2-hydroxyethyl)propyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one', '6-(2,4-Difluorophenoxy)-2-{[3-Hydroxy-1-(2-Hydroxyethyl)propyl]amino}-8-Methylpyrido[2,3-D]pyrimidin-7(8h)-One', 'Ro4402257', 'Pamapimod (R-1503, Ro4402257)', '6-(2,4-difluorophenoxy)-2-(1,5-dihydroxypentan-3-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one', 'Pamapimod [USAN]', 'Pamapimod (INN/USAN)', 'Pamapimod [USAN:INN]', 'UNII-8S2C9V11K4', '6-(2,4-Difluorophenoxy)-2-((1,5-dihydroxypentan-3-yl)amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one', '6-(2,4-Difluorophenoxy)-2-((3-hydroxy-1-(2-hydroxyethyl)propyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one', '6-(2,4-difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one', 'PamapimodR-1503', 'PamapimodR-1503?', 'PAMAPIMOD [INN]', 'R 1503', 'PAMAPIMOD [WHO-DD]', 'GTPL9915', 'SCHEMBL3636701', 'DTXSID90963312', 'BCP17491', 'EX-A1084', 'BDBM50314070', 'MFCD25976551', 's8125', 'AKOS032944999', 'CCG-268715', 'CS-5965', 'compound 2b [PMID: 21375264]', 'AC-33182', 'AS-56094', 'HY-10405', 'DB-229434', 'D08963', 'Q27162644', '6-(2,4-Difluorophenoxy)-2-[(1,5-Dihydroxy-3-Pentanyl)Amino]-8-Methylpyrido[2,3-d]Pyrimidin-7(8H)-One', '6-(2,4-difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one', '6-(2,4-Difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)imino]-8-methyl-2,8-dihydropyrido[2,3-d]pyrimidin-7(3H)-one', 'FLW', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,4-difluorophenoxy)-2-((3-hydroxy-1-(2-hydroxyethyl)propyl)amino)-8-methyl-', 'FT-0673504', 'Ro4402257; R1503', 'Pamapimod', 'Pamapimod', '449811-01-2']	406.145262	1.1103399999999997	both	mcebio	pluskal_mce_1D2_J11_id
SHZGCJCMOBCMKK-HGVZOGFYSA-N	SHZGCJCMOBCMKK	CC1OC(O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	alpha-L-Rhamnose	['alpha-L-Rhamnose', 'Alpha-l-rhamnopyranose', '6014-42-2', 'alpha-L-Rha', 'alpha-L-Mannomethylose', '6-deoxy-alpha-L-mannopyranose', 'alpha-L-Rhap', 'alpha-6-Deoxy-L-mannose', '(2R,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol', 'UNII-X0E04Y9M7F', 'X0E04Y9M7F', 'CHEBI:27907', 'alpha-L-Mannopyranose, 6-deoxy-', 'isodulcit', 'a-l-rhamnose', 'DTXSID30331435', '(2R,3R,4R,5R,6S)-6-Methyltetrahydro-2H-pyran-2,3,4,5-tetraol', 'RAM', 'ALPHA-RHAMNOSE', '-L-rhamnopyranose', '-L-Rhamnose', 'alpha-L-Rha-R', '[3h]-l-rhamnose', '10485-94-6', '.alpha.-L-Mannopyranose, 6-deoxy-', '3w5n', '?-L-RHAMNOPYRANOSE', 'Epitope ID:136105', '.ALPHA.-L-RHAMNOSE', 'L-(+)-rhamnose-monohydrate', 'SCHEMBL624858', '.ALPHA.-L-RHAMNOPYRANOSE', 'DTXCID80282529', 'SHZGCJCMOBCMKK-HGVZOGFYSA-N', 'HY-N5123', 'MFCD00066373', 'AKOS006281601', 'AS-35300', 'DB-022461', 'CS-0032450', 'NS00116184', 'C02476', 'W-105133', 'Q27103401', 'WURCS=2.0/1,1,0/(a2211m-1a_1-5)/1/', '(2S,3S,4S,5S,6R)-6-methyltetrahydro-2H-pyran-2,3,4,5-tetraol', 'alpha-L-rhamnose; 6-deoxy-alpha-L-mannopyranose; L-rhamnose; rhamnose', 'WURCS=2.0/1,1,0/[a2211m-1a_1-5]/1/', '6155-35-7', 'α-L-Rhamnose monohydrate', 'L-Rhamnose monohydrate', 'alpha-L-Rhamnose monohydrate', '(2R,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol;hydrate', '(2R,3R,4R,5R,6S)-6-methyltetrahydro-2H-pyran-2,3,4,5-tetraol hydrate', 'MFCD00071591', 'alpha-L-Mannopyranose, 6-deoxy-, hydrate (1:1); Rhamnopyranose, monohydrate, alpha-L- (8CI); alpha-L-Mannopyranose, 6-deoxy-, monohydrate (9CI); alpha-L-Rhamnopyranose monohydrate; alpha-L-Rhamnose monohydrate', '-L-Rhamnose monohydrate', 'a-L-Rhamnose monohydrate', 'L-Rhamnose monohydrate, 99%', 'L-Rhamnose monohydrate, >=99%', 'HY-N0642', 's3887', 'AKOS015965149', 'CCG-266442', 'CS-8163', 'AC-20298', 'AC-34714', 'AS-35146', 'a-L-Mannopyranose, 6-deoxy-, monohydrate', 'a-L-Mannopyranose, 6-deoxy-,monohydrate (9CI)', 'L-Rhamnose monohydrate, for microbiology, >=99.0%', '(2R,3R,4R,5R,6S)-6-methyltetrahydro-2H-pyran-2,3,4,5-tetraolhydrate', 'alpha-L-Rhamnose', 'α-L-Rhamnose monohydrate', '6155-35-7']	164.068473	-2.1938	negative	mcebio	pluskal_mce_1D2_J11_id
YWPVROCHNBYFTP-OSHKXICASA-N	YWPVROCHNBYFTP	C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1O)C3	C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3	Rubusoside	['Rubusoside', '64849-39-4', 'TCV5K3M3GX', 'Kaur-16-en-18-oic acid, 13-(beta-D-glucopyranosyloxy)-, beta-D-glucopyranosyl ester, (4alpha)-', '1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose', 'UNII-TCV5K3M3GX', 'Rubusoside?', 'RUBUSOSIDE [INCI]', 'CHEMBL499256', 'SCHEMBL12857253', 'CHEBI:145021', 'YWPVROCHNBYFTP-OSHKXICASA-N', 'HY-N0668', 's9130', 'AKOS040757694', 'CCG-270322', 'CS-5805', '1ST40347', 'BS-42210', 'Q-100743', 'Q27289906', '(4alpha)-13-(beta-D-glucopyranosyloxy)kaur-16-en-18-oic acid beta-D-glucopyranosyl ester', '[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate', '1-o-[(5|A,9|A,10|A,13|A)-13-(|A-d-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-|A-d-glucopyranose', '1-O-[13alpha-(beta-D-glucopyranosyloxy)-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl]-beta-D-glucopyranose', 'KAUR-16-EN-18-OIC ACID, 13-(.BETA.-D-GLUCOPYRANOSYLOXY)-, .BETA.-D-GLUCOPYRANOSYL ESTER, (4.ALPHA.)-', 'RubusosideKaur-16-en-18-oic acid, 13-(beta-D-glucopyranosyloxy)-, beta-D-glucopyranosyl ester, (4alpha)-; 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose; UNII-TCV5K3M3GX', 'Rubusoside', 'Rubusoside', '64849-39-4']	642.325142	-0.7622999999999971	both	mcebio	pluskal_mce_1D2_J11_id
KHPXUQMNIQBQEV-UHFFFAOYSA-N	KHPXUQMNIQBQEV	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)O	oxalacetic acid	['oxalacetic acid', 'oxaloacetic acid', '328-42-7', '2-Oxobutanedioic acid', '2-Oxosuccinic acid', 'oxaloacetate', 'Ketosuccinic acid', 'Oxosuccinic acid', '2-Ketosuccinic acid', 'Butanedioic acid, oxo-', 'Oxobutanedioic acid', 'Oxalacetic acetic', '2-oxo-butanedioic acid', 'Bioepg', 'Butanedioic acid, 2-oxo-', 'Oxaloethanoic acid', 'OAA', 'NSC 77688', 'keto-oxaloacetate', 'alpha-Ketosuccinic acid', 'MFCD00002592', 'NSC-77688', 'Anhydrous enol-oxaloacetate', 'DTXSID8021646', 'CHEBI:30744', '2F399MM81J', '2-oxobutanedioate', 'EINECS 206-329-8', 'Ketosuccinate', 'Oxaloethanoate', 'a-Ketosuccinate', 'UNII-2F399MM81J', '2-Ketosuccinate', '2-Oxosuccinate', '4cts', 'alpha-Ketosuccinate', 'a-Ketosuccinic acid', 'Oxalacetic acid (8CI)', 'SCHEMBL8464', 'OXALACETIC ACID [MI]', '3-carboxy-3-oxopropanoic acid', 'DTXCID901646', 'GTPL5236', 'OXOSUCCINIC ACID [INCI]', 'Butanedioic acid, oxo- (9CI)', 'CHEMBL1794791', 'BDBM23230', 'OXALACETIC ACID [WHO-DD]', 'BCP16299', 'NSC77688', 'Oxaloacetic acid, >=97% (HPLC)', 'Tox21_201215', 'LMFA01170120', 's6112', 'STL168038', 'AKOS000121850', 'CS-W011098', 'HY-W010382', 'NCGC00248960-01', 'NCGC00258767-01', 'AS-17361', 'CAS-328-42-7', 'DB-048279', 'DB-228237', 'NS00015158', 'O0072', 'EN300-28603', 'C00036', 'H12016', 'O-5000', 'A875503', 'OXALACETIC ACID TRANS-(Z)-ENOL FORM [MI]', 'Q408658', 'J-650320', 'J-650383', 'Z271128590', 'F15D7D2F-5E37-4B87-A8D2-824D5097A4DE', 'Oxaloacetic acid, Hybri-Max(TM), powder, suitable for hybridoma', '7619-04-7', 'Oxaloacetic acid, powder, BioReagent, suitable for cell culture, suitable for insect cell culture, >=97% (HPLC)', 'FT-0631962', 'oxalacetic acid', 'Oxaloacetic acid', '328-42-7']	132.005873	-0.8851999999999998	missing	mcebio	pluskal_mce_1D2_J11_id
HYIMSNHJOBLJNT-UHFFFAOYSA-N	HYIMSNHJOBLJNT	COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]	COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]	nifedipine	"['nifedipine', '21829-25-4', 'Adalat', 'Procardia', 'Procardia XL', 'Adalat CC', 'Fenihidine', 'Citilat', 'Cordipin', 'Corinfar', 'Oxcord', 'Coracten', 'Fenihidin', 'dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Bay-a-1040', 'Afeditab CR', 'Nifediac', 'Nifedipinum', 'Adalate', 'Adapine', 'Nifedical', 'Afeditab', 'Cordafen', 'Cordaflex', 'Corynphar', 'Hexadilat', 'Introcar', 'Kordafen', 'Nifecard', 'Nifedipino', 'Nifedipres', 'Tibricol', 'Anifed', 'Glopir', 'Nifecor', 'Nifedin', 'Nifelat', 'Pidilat', 'Sepamit', 'Zenusin', 'Orix', 'Adipine XL', 'Adalat LA', 'BAY A 1040', '1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid dimethyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, dimethyl ester', 'Nifedical XL', 'Nifedipine slow release', 'CCRIS 6074', 'CHEBI:7565', 'Nifedipinum [INN-Latin]', 'Nifedipino [INN-Spanish]', 'I9ZF7L6G2L', 'MFCD00057326', 'NSC-757242', '3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXSID2025715', 'EINECS 244-598-3', 'CHEMBL193', 'UNII-I9ZF7L6G2L', 'BRN 0497773', ""Dimethyl 1,4-dihydro-2,6-dimethyl-4-(2'-nitrophenyl)-3,5-pyridinedicarboxylate"", 'Dimethyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate', 'MLS000028521', 'DTXCID205715', 'BAY-a 1040', 'HSDB 7775', ""4-(2'-Nitrophenyl)-2,6-dimethyl-3,5-dicarbomethoxy-1,4-dihydropyridine"", 'Dimethyl 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-3,5-pyridinedicarboxylate', 'NSC 757242', 'NCGC00015748-11', 'Chronadalate', 'Dignokonstant', 'Niphedipine', 'Adapress', 'Aldipin', 'Alfadal', 'Angipec', 'Aprical', 'Bonacid', 'Calcibloc', 'Calcigard', 'Calcilat', 'Cardifen', 'Cardilat', 'Cardionorm', 'Cordalat', 'Cordicant', 'Cordilan', 'Corotrend', 'Dilafed', 'Dipinkor', 'Duranifin', 'Ecodipi', 'Ecodipin', 'Fenamon', 'Hadipin', 'Macorel', 'Megalat', 'Myogard', 'Nifedicor', 'Nifelan', 'Nificard', 'SMR000058291', 'Alonix', 'Anpine', 'Camont', 'Fedcor', 'Depin', 'Alat', 'Adalat Retard', 'CAS-21829-25-4', 'Fedcor Retard', 'Adalat Crono', 'Chronadalate LP', 'Nifedipinum (INN-Latin)', 'Adalat Oros', 'Ecodipin E', 'Apo-Nifed', 'Nifedipino (INN-Spanish)', 'Nifensar XL', 'Alonix S', 'Fenamon SR', 'Adalat CR', 'Adalat FT', 'Adalat LP', 'Adalat PA', 'NIFEDIPINE (MART.)', 'NIFEDIPINE [MART.]', 'Adalat GITS', ""4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester"", 'NIFEDIPINE (USP-RS)', 'NIFEDIPINE [USP-RS]', 'Adalat 5', '5-22-04-00268 (Beilstein Handbook Reference)', 'Adalat 10', 'Adalat 20', 'Adalat GITS 30', 'NIFEDIPINE (EP MONOGRAPH)', 'NIFEDIPINE (USP IMPURITY)', 'NIFEDIPINE [EP MONOGRAPH]', 'NIFEDIPINE [USP IMPURITY]', 'Alpha-Nifedipine Retard', 'Emaberin', 'NIFEDIPINE (USP MONOGRAPH)', 'NIFEDIPINE [USP MONOGRAPH]', 'Dilcor', 'Aprical long', 'Slofedipine XL', 'Fortipine LA', 'Tensipine MR', '2,6-Dimethyl-3,5-dicarbomethoxy-4-(2-nitrophenyl)-1,4-dihydropyridine', '4-(2-Nitrophenyl)-2,6-dimethyl-3,5-dicarbomethoxy-1,4-dihydropyridine', 'Adalate LP', 'Adalat XL', 'Nifedipine (USAN:USP:INN:BAN:JAN)', 'Nifedipine [USAN:USP:INN:BAN:JAN]', 'Dimethyl 4-(2-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Procardia (TN)', '193689-82-6', 'Adalat (TN)', 'Afeditab CR (TN)', 'SR-01000075332', 'nifedipina', 'BAYa1040', 'Aldipine', 'NifedicalXL', 'NifedipineER', 'ProcardiaXL', 'AfeditabCR', 'NifedicalXLXL', 'Nifediac Cc', 'Nifedipine,(S)', 'BAY 1040', 'KB-1712P', 'Prestwick_357', 'Nifedipine (Adalat)', 'Spectrum_000979', 'Tocris-1075', 'NIFEDIPINE [MI]', 'NIFEDIPINE [INN]', 'NIFEDIPINE [JAN]', 'Opera_ID_1816', 'Prestwick0_000063', 'Prestwick1_000063', 'Prestwick2_000063', 'Prestwick3_000063', 'Spectrum2_001058', 'Spectrum3_000516', 'Spectrum4_000074', 'Spectrum5_001278', 'Lopac-N-7634', 'NIFEDIPINE [HSDB]', 'NIFEDIPINE [INCI]', 'NIFEDIPINE [USAN]', 'NifedipineExtended Release', 'NIFEDIPINE [VANDF]', 'Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate', 'N 7634', 'cid_4485', 'SCHEMBL3968', 'NIFEDIPINE [WHO-DD]', 'NIFEDIPINE [WHO-IP]', 'BIDD:PXR0034', 'CBiol_001826', 'Lopac0_000819', 'Oprea1_788617', 'BSPBio_000245', 'BSPBio_001391', 'BSPBio_002071', 'KBioGR_000111', 'KBioGR_000627', 'KBioGR_002400', 'KBioSS_000111', 'KBioSS_001459', 'KBioSS_002405', 'MLS000758222', 'MLS001148146', 'MLS001401371', 'BIDD:GT0442', 'DivK1c_000313', 'SPECTRUM1500431', 'SPBio_001016', 'SPBio_002166', 'BPBio1_000271', 'GTPL2514', 'Nifedipine (JP17/USP/INN)', 'NIFEDIPINE [ORANGE BOOK]', 'BCBcMAP01_000046', 'HMS500P15', 'KBio1_000313', 'KBio2_000111', 'KBio2_001459', 'KBio2_002400', 'KBio2_002679', 'KBio2_004027', 'KBio2_004968', 'KBio2_005247', 'KBio2_006595', 'KBio2_007536', 'KBio3_000221', 'KBio3_000222', 'KBio3_001571', 'KBio3_002879', 'C08CA05', 'TN 873R', 'cMAP_000042', 'NINDS_000313', 'Bio1_000112', 'Bio1_000601', 'Bio1_001090', 'Bio2_000111', 'Bio2_000591', 'HMS1361F13', 'HMS1568M07', 'HMS1791F13', 'HMS1920P19', 'HMS1989F13', 'HMS2051O03', 'HMS2089H11', 'HMS2091H20', 'HMS2095M07', 'HMS2233B22', 'HMS3262D19', 'HMS3267G06', 'HMS3393O03', 'HMS3412E17', 'HMS3651M19', 'HMS3676E17', 'HMS3712M07', 'HMS3748O21', 'Pharmakon1600-01500431', 'NIFEDIPINUM [WHO-IP LATIN]', 'BCP21147', 'HY-B0284', 'L-Type Calcium Channel Blocker III', 'Tox21_110212', 'Tox21_200304', 'Tox21_500819', 'BDBM50000778', 'BDBM50101817', 'CCG-40115', 'HB1228', 'NSC757242', 'NSC786036', 's1808', 'AKOS002942507', 'AKOS037515769', 'Nifedipine - CAS 21829-25-4', 'Nifedipine, >=98% (HPLC), powder', 'Tox21_110212_1', 'AC-8061', 'CCG-100758', 'DB01115', 'KS-1456', 'LP00819', 'NC00008', 'NSC-786036', 'SDCCGSBI-0050796.P005', ""4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester [German]"", 'IDI1_000313', 'IDI1_033861', 'Bay-1040;Bay 1040;Bay1040', 'NCGC00015748-01', 'NCGC00015748-02', 'NCGC00015748-03', 'NCGC00015748-04', 'NCGC00015748-05', 'NCGC00015748-06', 'NCGC00015748-07', 'NCGC00015748-08', 'NCGC00015748-09', 'NCGC00015748-10', 'NCGC00015748-12', 'NCGC00015748-13', 'NCGC00015748-14', 'NCGC00015748-15', 'NCGC00015748-17', 'NCGC00015748-33', 'NCGC00021710-02', 'NCGC00024983-01', 'NCGC00024983-02', 'NCGC00024983-03', 'NCGC00024983-04', 'NCGC00024983-05', 'NCGC00024983-06', 'NCGC00024983-07', 'NCGC00024983-08', 'NCGC00091707-01', 'NCGC00091707-02', 'NCGC00091707-03', 'NCGC00257858-01', 'NCGC00261504-01', 'BN166183', 'CPD000058291', 'PD003075', 'PD033039', 'SY074220', 'SBI-0050796.P004', 'EU-0100819', 'FT-0630478', 'FT-0653833', 'FT-0672727', 'N0528', 'NS00002967', 'SW219724-1', 'BIM-0050796.0001', 'C07266', 'D00437', 'EN300-120627', 'Q39111', 'AB00052051-05', 'AB00052051_06', 'AB00052051_07', 'A899873', 'L001054', 'Q-201471', 'SR-01000075332-1', 'SR-01000075332-3', 'SR-01000075332-4', 'SR-01000075332-6', 'BRD-K96354014-001-01-3', 'BRD-K96354014-001-10-4', 'Z90350374', 'F2173-0802', 'Nifedipine, British Pharmacopoeia (BP) Reference Standard', 'Nifedipine, European Pharmacopoeia (EP) Reference Standard', 'Nifedipine, United States Pharmacopeia (USP) Reference Standard', ""4-(2'-nitrophenyl)-2,6 dimethyl-3,5-dicarbmethoxy-1,4-dihydropyridine"", ""4-(2'-nitrophenyl)-2,6-dimethyl-3,5-dicarbmethoxy-1,4-dihydropyridine"", 'Nifedipine, Pharmaceutical Secondary Standard; Certified Reference Material', '1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylicaciddimethylester', '2,6-dimethyl-4-(2nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3,5-dimethyl ester', ""4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsauredimethylester"", 'Dimethyl (4-(2-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate)', 'Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate #', 'dimethyl 4-(o-nitrophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate', 'dimethyl2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '101539-70-2', '2,6-DIMETHYL-4-(2-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, dimethyl ester (9CI)', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(O-NITROPHENYL)-, DIMETHYL ESTER', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-, dimethyl ester (8CI)', '915092-63-6', 'Nifedipine-d4', 'Coral', '1219798-99-8', '1173023-46-5', 'Nifedipine-[13C8]', 'ACT02669', 'BBL023163', 'STK735567', 'nifedipine', 'Nifedipine', '21829-25-4']"	346.116486	1.7402799999999998	missing	mcebio	pluskal_mce_1D2_J11_id
FLZZFWBNYJNHMY-UHFFFAOYSA-N	FLZZFWBNYJNHMY	CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1	CCN(CC)C(=O)Cc1c2nc(C)cc(C)n2nc1-c1ccc(OCCF)cc1	DPA-714	['DPA-714', '958233-07-3', 'N,N-diethyl-2-(2-(4-(2-fluoroethoxy)phenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)acetamide', 'Y1H4D2VKZD', '2-(2-(4-(2-Fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)-N,N-diethylacetamide', 'CHEMBL512306', 'DPA 714', '[18F]D', 'Pyrazolo[1,5-a]pyrimidine-3-acetamide, N,N-diethyl-2-[4-(2-fluoroethoxy)phenyl]-5,7-dimethyl-', 'J2.865.885K', 'N,N-Diethyl-2-(4-(2-fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidine-3-acetamide', 'N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide', 'Pyrazolo(1,5-a)pyrimidine-3-acetamide, N,N-diethyl-2-(4-(2-fluoroethoxy)phenyl)-5,7-dimethyl-', '2-(2-(4-(2-Fluoroethoxy)phenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide', 'N,N-diethyl-2-{2-[4-(2-fluoroethoxy)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}acetamide', 'UNII-Y1H4D2VKZD', 'SCHEMBL2513934', 'FLZZFWBNYJNHMY-UHFFFAOYSA-N', 'DTXSID801121798', 'EX-A3761', 'BDBM50243007', 'AKOS040741666', 'MS-26740', 'HY-122607', 'CS-0087451', 'G16403', 'n,n-diethyl-2-{2-[4-(2-fluoro-ethoxy)-phenyl]-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl}-acetamide', 'DPA-714', 'DPA-714', '958233-07-3']	398.211804	2.551570000000001	positive	mcebio	pluskal_mce_1D2_J12_id
KQCNNLRNSIXEJU-UHFFFAOYSA-N	KQCNNLRNSIXEJU	c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1	c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1	AZ12601011	['AZ12601011', '2748337-86-0', 'EX-A8655', 'AKOS040732507', 'MS-24586', 'HY-122856', 'CS-0090034', 'G17242', '1-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolo[3,2-c]pyridine', 'AZ12601011', 'AZ12601011', None]	313.132745	2.25833	positive	mcebio	pluskal_mce_1D2_J12_id
CDOVNWNANFFLFJ-UHFFFAOYSA-N	CDOVNWNANFFLFJ	c1ccc2c(-c3c4ncc(-c5ccc(N6CCNCC6)cc5)cn4nc3)ccnc2c1	c1ccc2c(-c3c4ncc(-c5ccc(N6CCNCC6)cc5)cn4nc3)ccnc2c1	1062368-24-4	['1062368-24-4', 'LDN193189', 'LDN-193189', '4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline', 'LDN 193189', '4-[6-(4-Piperazin-1-Ylphenyl)pyrazolo[1,5-A]pyrimidin-3-Yl]quinoline', 'LDN193189 free base', 'W69H5YQU9O', 'CHEMBL513147', 'LDN193189 (GMP)', '4-[6-[4-(1-Piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', '4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline', 'DM-3189', 'Quinoline, 4-(6-(4-(1-piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-', 'LDN 193189 hydrochloride', 'UNII-W69H5YQU9O', '4-{6-[4-(1-piperazinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline', 'DM 3189 hydrochloride', 'SCHEMBL456393', 'CHEBI:91387', 'DTXSID30147553', 'EX-A424', 'HMS3743E21', 'BCP01907', 'BDBM50262079', 'DM3189', 'HY-12071G', 'MFCD17169988', 's2618', 'AKOS024464854', 'BCP9000845', 'CS-0669', 'EX-8677', 'SB19315', 'NCGC00249389-01', 'NCGC00249389-21', 'AC-31395', 'AS-73735', 'HY-12071', 'CS-0615622', 'A25220', 'cas:1062368-24-4;LDN193189', 'J-514252', 'BRD-K04853698-003-01-4', 'Q27163247', 'LDN 193189; LDN-193189; DM-3189; DM 3189', '4-[6-(4-Piperazin-1-yl-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-quinoline hydrochloride', 'DM3189;6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine', 'FT-0753749', '2310134-98-4', 'LDN193189 (Tetrahydrochloride)', 'LDN193189 Tetrahydrochloride', 'LDN193189 4HCl', 'BCP14753', 'HY-12071A', 'CS-0670', 'MS-30089', 'F84817', '4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline tetrahydrochloride', '4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinolinetetrahydrochloride', '4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;tetrahydrochloride', '1062368-24-4', 'LDN193189 (Tetrahydrochloride)', '2310134-98-4']	406.190595	2.23782	positive	mcebio	pluskal_mce_1D2_J12_id
WDECIBYCCFPHNR-UHFFFAOYSA-N	WDECIBYCCFPHNR	c1ccc2c(c1)ccc1c2ccc2ccccc21	c1ccc2c(c1)ccc1c2ccc2ccccc21	CHRYSENE	['CHRYSENE', '218-01-9', 'Benzo[a]phenanthrene', '1,2-Benzophenanthrene', '1,2-Benzphenanthrene', '1,2,5,6-Dibenzonaphthalene', 'Benz(a)phenanthrene', 'Benzo(a)phenanthrene', 'Chrysen', 'Benz[a]phenanthrene', 'RCRA waste number U050', 'CCRIS 161', '084HCM49PT', 'DTXSID0022432', 'CHEBI:51687', 'ChryseneNSC 6175', 'HSDB 2810', 'Coal tar pitch volatiles: chrysene', 'NSC 6175', 'NSC-6175', '(4)PHENACENE', 'EINECS 205-923-4', 'UNII-084HCM49PT', 'CHEMBL85685', 'AI3-00867', 'DTXCID702432', 'NSC6175', 'MFCD00003698', '65777-08-4', 'CHRYSENE (IARC)', 'CHRYSENE [IARC]', 'Chrysene, analytical standard', 'RCRA waste no. U050', 'Chrysene 10 microg/mL in Cyclohexane', 'Chrysene, 95%', 'Chrysene, 98%', 'Chrysene 10 microg/mL in Acetonitrile', 'Chrysene 100 microg/mL in Acetonitrile', 'CHRYSENE [HSDB]', 'CHRYSENE [MI]', '1,5,6-Dibenzonaphthalene', 'Benzo[a]phenanthrene (purified by sublimation)', 'BIDD:ER0418', 'BENZO (A) PHENANTHRENE', 'WLN: L E6 B666J', 'AMY18784', 'Tox21_202548', 'BDBM50128870', 'AKOS015904682', '1ST4309', 'NCGC00163986-01', 'NCGC00260097-01', 'AS-39344', 'CAS-218-01-9', 'SY048799', 'DB-011521', 'DB-043876', 'HY-121107', 'CS-0079473', 'NS00010720', 'Chrysene, BCR(R) certified Reference Material', 'A815674', 'Q415465', 'W-201895', 'Chrysene, certified reference material, TraceCERT(R)', 'FT-0623810', 'FT-0633792', 'CHRYSENE', 'Chrysene', '218-01-9']	228.0939	3.860940000000002	missing	mcebio	pluskal_mce_1D2_J12_id
NXUDOCUNEVFUGK-DIJMLVISSA-N	NXUDOCUNEVFUGK	CC1(C)CCC2(C(=O)n3cnc(-c4ccccn4)c3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)n3cnc(-c4ccccn4)c3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	CDDO-2P-Im	['CDDO-2P-Im', '1883650-96-1', 'CDDO-2-P-Im', '(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-pyridin-2-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile', 'CDDO-2P-Imidazolide?', 'CHEMBL4751151', 'SCHEMBL22345141', 'EX-A2716', 'AKOS040740741', 'AC-36685', 'MS-30768', 'HY-126379', 'CS-0103213', 'G17355', 'CDDO-2P-Im', 'CDDO-2P-Im', '1883650-96-1']	618.356991	7.424860000000009	positive	mcebio	pluskal_mce_1D2_J12_id
VADOZMZXXRBXNY-UHFFFAOYSA-N	VADOZMZXXRBXNY	CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1	CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1	1357470-29-1	['1357470-29-1', 'ON123300', 'ON-123300', 'narazaciclib', '8-cyclopentyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile', 'QJ8RO3296G', 'CHEMBL3115681', 'Pyrido(2,3-d)pyrimidine-6-carbonitrile, 8-cyclopentyl-7,8-dihydro-2-((4-(4-methyl-1-piperazinyl)phenyl)amino)-7-oxo-', 'UNII-QJ8RO3296G', 'ON 123300', 'NARAZACICLIB [INN]', 'SCHEMBL10050883', 'GTPL11879', 'BCP19186', 'EX-A1111', 'BDBM50447512', 'MFCD28411414', 'NSC802100', 's8161', 'AKOS030526450', 'CCG-268995', 'CS-5570', 'NSC-802100', 'SB16989', 'compound 7x [PMID: 24417566]', 'AC-35541', 'AS-35286', 'HY-12624', 'DB-100781', 'A857300', 'Q27287291', '8-cyclopentyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile;ON 123300', '8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile', '8-cyclopentyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile', '8-Cyclopentyl-7,8-dihydro-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-7-oxo-pyrido[2,3-d]pyrimidine-6-carbonitrile', '8-Cyclopentyl-2-[4-(4-methyl-piperazine-1-yl)-phenylamino]-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile', '1357470-29-1', 'ON123300', '1357470-29-1']	429.227708	2.548610000000001	missing	mcebio	pluskal_mce_1D2_J12_id
XJIUMLVQBQKCJA-UHFFFAOYSA-N	XJIUMLVQBQKCJA	COc1nc2c(cc1)n1Cc3c(nccc3)-c1c2CCNC(=O)c1ccco1	COc1nc2c(cc1)n1Cc3c(nccc3)-c1c2CCNC(=O)c1ccco1	nmdpef	"['nmdpef', '874484-20-5', 'S29434', ""N-(2-(2-Methoxy-6H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl)furan-2-carboxamide"", '4X4', 'S29434 (NMDPEF)', 'SCHEMBL17102370', 'C21H18N4O3', 'BCP31241', 'EX-A3166', 'MFCD28160701', 'ZB1604', 'AKOS037649270', 'AC-36344', 'BS-17727', 'HY-122614', 'CS-0087517', 'Nmdpef pound>>S 29434 pound>>S-29434', 'D81353', 'S29434?', 'N-(2-{5-methoxy-1,6,11-triazatetracyclo[7.7.0.0(2),?.0(1)?,(1)?]hexadeca-2,4,6,8,10(15),11,13-heptaen-8-yl}ethyl)furan-2-carboxamide', 'N-(2-{5-METHOXY-1,6,11-TRIAZATETRACYCLO[7.7.0.0(2),?.0(1)?,(1)?]HEXADECA-2,4,6,8,10,12,14-HEPTAEN-8-YL}ETHYL)FURAN-2-CARBOXAMIDE', 'N-[2-(5-methoxy-1,6,11-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl)ethyl]furan-2-carboxamide', 'nmdpef', 'S29434', '874484-20-5']"	374.13789	1.59912	positive	mcebio	pluskal_mce_1D2_J12_id
QZXVLRCMAHJVIP-UHFFFAOYSA-N	QZXVLRCMAHJVIP	CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2	CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2	920022-47-5	"['920022-47-5', 'Ro5028442', 'RG7713', 'Ro-5028442', 'LZ0EU1YHCK', 'UNII-LZ0EU1YHCK', ""(6-Chloro-1-(2-(dimethylamino)ethyl)indol-3-yl)-spiro(1H-isobenzofuran-3,4'-piperidine)-1'-yl-methanone"", 'CHEMBL3416885', 'RO 5028442', 'RG 7314', ""[6-chloro-1-[2-(dimethylamino)ethyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone"", ""Methanone, (6-chloro-1-(2-(dimethylamino)ethyl)-1H-indol-3-yl)spiro(isobenzofuran-1(3H),4'-piperidin)-1'-yl-"", 'SCHEMBL4361592', 'SCHEMBL4361597', 'BCP32628', 'VLB02247', 'BDBM50077217', 'AKOS037515536', 'CS-7944', 'DB12721', 'HY-12981', 'MS-27852', 'NS00073413', 'RO 5028442?', 'N16810', 'RO 5028442 (RG7713)', 'Q18392912', 'RO-5028442; RO 5028442;RG7713;RG-7713;RG 7713', ""(6-chloro-1-(2-(dimethylamino)ethyl)-1H-indol-3-yl)(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)methanone"", ""{2-[6-chloro-3-({3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl}carbonyl)indol-1-yl]ethyl}dimethylamine"", '920022-47-5', 'RG7713', '920022-47-5']"	437.187005	3.925450000000003	positive	mcebio	pluskal_mce_1D2_J12_id
GTUIRORNXIOHQR-UHFFFAOYSA-N	GTUIRORNXIOHQR	CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1	CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1	BTZ043 Racemate	['BTZ043 Racemate', '957217-65-1', 'BTZ043 (Racemate)', 'BTZ038', 'BTZ043 Racemic', 'BTZ044', '2-(2-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one', 'BTZ-10526043', '2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one', 'BTZ 043', 'BTZ043 racemate?', 'SCHEMBL1752396', 'CHEMBL2419018', 'DTXSID80678524', 'GTUIRORNXIOHQR-UHFFFAOYSA-N', 'HMS3654O19', 'BCP01786', 'BCP12744', 'HY-13579A', 's1097', 'AKOS030626977', 'BTZ043,BTZ038, BTZ044', 'CCG-269019', 'SB22928', 'NCGC00346489-01', 'NCGC00346489-02', 'NCGC00346489-03', '2-{2-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one', 'DA-35004', 'MS-27672', 'BTZ043 (BTZ038, BTZ044)', 'DB-060850', 'CS-0019700', 'SW219325-1', 'SR-05000022484', 'SR-05000022484-1', '2-(2-Methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one', '2-[2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-4h-1,3 benzothiazin-4-one', 'Benzothiazinone 10526038', 'BTZ10526038', 'FT-0716638', 'BTZ10526038; Benzothiazinone 10526038', 'BTZ043 Racemate', 'BTZ043 (Racemate)', '957217-65-1']	431.076276	2.9708400000000017	positive	mcebio	pluskal_mce_1D2_J12_id
LPOALFWTLPKKNW-UHFFFAOYSA-N	LPOALFWTLPKKNW	NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O	NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O	MCL-1/BCL-2-IN-2	['MCL-1/BCL-2-IN-2', '2163793-44-8', '2-(2-Aminoethyl)-6-((4-bromophenyl)thio)-1H-benzo[de]isoquinoline-1,3(2H)-dione', 'EX-A7931', 'AKOS040733689', 'MS-27544', 'HY-129700', 'CS-0107080', 'G17133', '2-(2-aminoethyl)-6-(4-bromophenyl)sulfanylbenzo[de]isoquinoline-1,3-dione', 'MCL-1/BCL-2-IN-2', 'MCL-1/BCL-2-IN-2', '2163793-44-8']	426.003761	3.5543400000000025	positive	mcebio	pluskal_mce_1D2_J12_id
RJPSHDMGSVVHFA-UHFFFAOYSA-N	RJPSHDMGSVVHFA	Cc1cc(=O)oc2c1ccc(O)c2CN(CC(=O)O)CC(=O)O	Cc1cc(=O)oc2c1ccc(O)c2CN(CC(=O)O)CC(=O)O	Calcein Blue	"['Calcein Blue', '54375-47-2', '4-Methylumbelliferonemethyleneiminodiacetic Acid', ""2,2'-(((7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl)azanediyl)diacetic acid"", '2-[carboxymethyl-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]acetic acid', '2-{(carboxymethyl)[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}acetic a cid', 'SCHEMBL109411', 'MFCD00006867', 'STL513092', 'AKOS015915984', 'CS-7511', '[(carboxymethyl)[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]acetic acid', 'AS-56384', 'DB-052549', 'HY-101887', 'U0001', 'T72598', '4-Methylumbelliferone-8-methyliminodiacetic acid', ""2,2'-((7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methylazanediyl)diacetic acid"", ""2,2'-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]imino}diacetic acid"", 'FT-0640243', 'Calcein Blue', 'Calcein Blue', '54375-47-2']"	321.084852	0.6778599999999998	both	mcebio	pluskal_mce_1D2_J13_id
HTEQQWJUYYUNQG-UHFFFAOYSA-N	HTEQQWJUYYUNQG	O=c1c(N=Nc2cc([N+](=O)[O-])c(Cl)cc2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1	O=c1c(N=Nc2cc([N+](=O)[O-])c(Cl)cc2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1	332420-90-3	['332420-90-3', 'C 87', 'TNFalpha-IN-C87', '3-Phenyl-1-(4-phenyl-2-thiazolyl)-4-[(4-chloro-3-nitrophenyl)hydrazone]-1H-pyrazole-4,5-dione', '1609281-56-2', '(4E)-4-[(4-chloro-3-nitrophenyl)hydrazinylidene]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one', '4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one', 'CHEMBL4786583', 'BDBM228654', 'EX-A5670', '(E/Z) C87', 'MFCD00810005', 'AKOS001612679', 'AKOS030260543', 'AKOS040741493', 'CS-6201', 'MS-29344', 'HY-100735', 'EN300-178816', 'F85507', '(E)-4-(2-(4-chloro-3-nitrophenyl)) (C87)', 'AG-690/11139087', 'Z1826991322', '(E)-4-(2-(4-Chloro-3-nitrophenyl)hydrazineylidene)-5-phenyl-2-(4-phenylthiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one', '3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4,5-dione 4-({4-chloro-3-nitrophenyl}hydrazone)', '4-(2-(4-Chloro-3-nitrophenyl)hydrazineylidene)-5-phenyl-2-(4-phenylthiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one', '4-[2-(4-chloro-3-nitrophenyl)hydrazin-1-ylidene]-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-one', '3-Phenyl-1-(4-phenyl-2-thiazolyl)-1H-pyrazole-4,5-dione 4-[2-(4-chloro-3-nitrophenyl)hydrazone]', '4-[(E)-2-(4-chloro-3-nitrophenyl)hydrazono]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one', '332420-90-3', 'C 87', '332420-90-3']	502.061487	5.741110000000004	negative	mcebio	pluskal_mce_1D2_J13_id
VAARYSWULJUGST-UHFFFAOYSA-N	VAARYSWULJUGST	CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1	CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1	260415-63-2	['260415-63-2', 'PD173955', 'PD-173955', '6-(2,6-dichlorophenyl)-8-methyl-2-((3-(methylthio)phenyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'Pd 173955', '6-(2,6-Dichlorophenyl)-8-methyl-2-[[3-(methylthio)phenyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one', 'CHEMBL386051', 'PD-0173955', 'CHEBI:49791', '6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one', '6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE', 'Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-8-methyl-2-[[3-(methylthio)phenyl]amino]-', '6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', '6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one', 'C21H16cl2N4OS', 'PD-17395', 'SCHEMBL256712', 'BDBM6568', 'GTPL5699', 'DTXSID90332241', 'BCPP000124', 'BCP02294', 'EX-A2125', 'AKOS026750643', 'AT22744', 'BCP9001059', 'CS-3550', 'DB02567', 'SB19393', 'NCGC00345829-01', 'NCGC00345829-02', 'NCGC00345829-03', '6-(2,6-dichlorophenyl)-8-methyl-2-(3-(methylthio)phenylamino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'AC-32817', 'AS-16217', 'HY-10395', 'PD173955?', 'NS00068964', 'A19407', 'J-517990', 'Q27088277', '6-(2,6-dichlorophenyl)-8-ethyl-2-(4-methoxyphenylamino)pyrido[2,3-d]pyrimidin-7(8H)-one', '6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one', 'FT-0725374', 'A13120', '260415-63-2', 'PD173955', '260415-63-2']	442.042187	4.990020000000003	positive	mcebio	pluskal_mce_1D2_J13_id
GSDSWSVVBLHKDQ-UHFFFAOYSA-N	GSDSWSVVBLHKDQ	CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	ofloxacin	['ofloxacin', '82419-36-1', 'Floxin', 'Ofloxacine', 'Tarivid', 'Oxaldin', 'Ocuflox', 'Oflocet', 'Visiren', 'OFLX', 'Hoe-280', 'Ofloxacino', 'Ofloxacinum', 'DL-8280', 'Ofloxacina', 'Exocin', 'Floxin otic', 'Ofloxacin Otic', 'HOE 280', 'Ofloxacinum [Latin]', 'FLOXIN IN DEXTROSE 5%', '83380-47-6', 'ORF 18489', 'CCRIS 5233', 'CHEBI:7731', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'UNII-A4P49JAZ9H', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'A4P49JAZ9H', 'MFCD00226105', 'NSC-727071', 'NSC-758178', 'Exocin (eye drops)', 'BRN 3657947', 'DTXSID3041085', 'FLOXIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'HSDB 8030', 'CHEMBL4', 'J01MA01', 'Dextrofloxacin', 'MLS000028749', 'DTXCID1021085', 'NSC727071', 'Ofloxacinum (Latin)', 'NSC 727071', 'NSC 758178', 'Ofloxacin [USAN:USP:INN:BAN:JAN]', '7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '8-Fluoro-3-methyl-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid', 'OFX', 'Ofloxacina [DCIT]', 'Ofloxacine [French]', 'Exocine', 'Flobacin', 'Ofloxacin 100 microg/mL in Acetonitrile', 'SMR000058192', 'Zanocin', 'Floxil', 'Ofloxacino [Spanish]', 'OFLOXACIN (MART.)', 'OFLOXACIN [MART.]', 'OFLOXACIN (USP-RS)', 'OFLOXACIN [USP-RS]', '(+-)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)(1,4)benzoxazin-6-carbonsaeure', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 2,3-dihydro-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (+-)-', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (+-)-', 'OFLOXACIN (EP MONOGRAPH)', 'OFLOXACIN [EP MONOGRAPH]', 'OFLOXACIN (USP MONOGRAPH)', 'OFLOXACIN [USP MONOGRAPH]', 'DL 8280', 'MFCD00865049', 'PT 01', 'Ofloxacin (USAN:USP:INN:BAN:JAN)', '9-FLUORO-2,3-DIHYDRO-3-METHYL-10-(4-METHYL-1-PIPERAZINYL)-7-OXO-7H-PYRIDO(1,2,3-DE)(1,4)BENZOXAZINE-6-CARBOXYLIC ACID, DL-', 'Floxin (TN)', '(+/-)-Floxin', 'SR-01000076050', 'Monoflocet', 'Ofloxaxin', 'DL-ofloxacin', 'Ofloxacin,(S)', 'NCGC00016948-01', '(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1;(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-(1,4)oxazino(2,3,4-ij)quinoline-6-carboxylic acid', 'Ofloxacin (Floxin)', 'Ofloxacin Ophthalmic', 'Olfoxacin Otic Soln', 'CAS-82419-36-1', 'DL8280', 'Ofloxacin Ophth Soln', '(+-)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'WP-0405', 'Levofloxacin-13C-D3', 'Spectrum_001186', 'OFLOXACIN [INN]', 'OFLOXACIN [JAN]', 'OFLOXACIN [MI]', 'OFLOXACIN [USAN]', 'Opera_ID_1114', 'Prestwick0_000237', 'Prestwick1_000237', 'Prestwick2_000237', 'Prestwick3_000237', 'Spectrum2_001464', 'Spectrum3_001499', 'Spectrum4_000324', 'Spectrum5_001063', 'OFLOXACIN [VANDF]', 'Epitope ID:116889', 'O 8757', 'OFLOXACIN [WHO-DD]', 'Lopac0_000904', 'Oprea1_242882', 'SCHEMBL24373', 'BSPBio_000313', 'BSPBio_003117', 'KBioGR_000667', 'KBioSS_001666', '1261398-33-7', 'fluoro-methyl-(4-methylpiperazin-1-yl)-oxo-[?]carboxylic acid', 'MLS001074203', 'MLS006011774', 'DivK1c_000721', 'SPECTRUM1502044', 'SPBio_001387', 'SPBio_002234', '(S)-Ofloxacin;Levaquin;Quixin', 'Ofloxacin (JP17/USP/INN)', 'BPBio1_000345', 'OFLOXACIN [ORANGE BOOK]', 'SCHEMBL14163982', 'GTPL10918', 'HMS502E03', 'KBio1_000721', 'KBio2_001666', 'KBio2_004234', 'KBio2_006802', 'KBio3_002617', 'S01AE01', 'S02AA16', 'CHEBI:194135', 'GSDSWSVVBLHKDQ-UHFFFAOYSA-N', 'NINDS_000721', 'HMS1568P15', 'HMS1921H12', 'HMS2090F07', 'HMS2092B10', 'HMS2095P15', 'HMS2235C05', 'HMS3259G07', 'HMS3262F10', 'HMS3369B01', 'HMS3393K06', 'HMS3604B17', 'HMS3712P15', 'Pharmakon1600-01502044', '(3R)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'AMY22220', 'BCP14346', 'BCP22048', 'HY-B0125', 'RKL10083', 'Ofloxacin, fluoroquinolone antibiotic', 'Tox21_110703', 'Tox21_500904', 'BDBM50045004', 'CCG-39210', 'NSC758178', 's1463', 'AKOS001033517', 'AKOS016042783', 'Ofloxacine; DL-8280; HOE-280', 'Tox21_110703_1', '1ST5740', 'AC-7616', 'BCP9000851', 'CS-1891', 'DB01165', 'KS-5011', 'LP00904', 'NC00466', 'SDCCGSBI-0050879.P004', 'IDI1_000721', 'NCGC00015772-02', 'NCGC00015772-03', 'NCGC00015772-04', 'NCGC00015772-05', 'NCGC00015772-06', 'NCGC00015772-07', 'NCGC00015772-08', 'NCGC00015772-09', 'NCGC00015772-10', 'NCGC00015772-12', 'NCGC00015772-13', 'NCGC00015772-22', 'NCGC00094219-01', 'NCGC00094219-02', 'NCGC00094219-03', 'NCGC00094219-04', 'NCGC00094219-05', 'NCGC00094219-06', 'NCGC00178284-01', 'NCGC00178284-02', 'NCGC00261589-01', '(+/-)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', '9-Fluoro-3,7-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic Acid', 'SY007392', 'SY052697', 'SBI-0050879.P003', 'AB00513820', 'EU-0100904', 'FT-0627808', 'FT-0630905', 'FT-0670773', 'FT-0673216', 'NS00098749', 'O0403', 'EN300-06482', 'Ofloxacin, VETRANAL(TM), analytical standard', 'VU0243192-7', 'C07321', 'D00453', 'O-2800', 'AB00052263-12', 'AB00052263-13', 'AB00052263_14', 'AB00052263_15', 'Ofloxacin, Antibiotic for Culture Media Use Only', 'A864414', 'Q411447', 'SR-01000076050-1', 'SR-01000076050-4', 'SR-01000076050-7', 'BRD-A24228527-001-05-9', 'BRD-A24228527-001-19-0', 'SR-01000076050-16', 'Z56761309', 'F0020-0095', 'F0472-0226', '138199-71-0 (0.5H2O)', '7-Chloro-4-hydroxy-8-methylquinoline-3-carboxylicethylester', 'Ofloxacin, European Pharmacopoeia (EP) Reference Standard', 'Ofloxacin, United States Pharmacopeia (USP) Reference Standard', '(+/-)-9-Fluoro-2,2,3-de)-1,4-benzoxazine-6-carboxylic acid', '8-Methyl-2,3-dihydrofuro[3,2-e]imidazo-[1,2-c]pyrimidine-9-carboxylicacid', 'Ofloxacin, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-9-Fluoro-2, 3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', '(+/-)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7--oxo-7H-pyrido(1,2,3-de)--1,4-benzoxazine-6-carboxylic acid', '(3RS)-9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-pyrido(1,2,3-de)(1,4)benzoxazine-6-carboxylic acid', '7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0,5,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '7-Fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-', '7H-PYRIDO(1,2,3-DE)-1,4-BENZOXAZINE-6-CARBOXYLIC ACID, 9-FLUORO-2,3-DIHYDRO-3-METHYL-10-(4-METHYL-1-PIPERAZINYL)-7-OXO-, (+/-)-', '9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', '9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido [1,2,3-de]-1,4-Benzoxazin-6-carboxylic Acid', '9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylicacid', '9-fluoro-3-methyl-10-(4-methylpiperazino)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', '(R)-Ofloxacin-[d3]', 'BBL005605', 'STK256723', 'DB-056608', '9-Fluoro-10-(4-methylpiperazino)-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzooxazine-6-carboxylic acid', 'ofloxacin', 'Ofloxacin', '82419-36-1']	361.143784	1.11774	positive	mcebio	pluskal_mce_1D2_J13_id
BPLMVWHZMFTKIE-UHFFFAOYSA-N	BPLMVWHZMFTKIE	Cc1c(N=Nc2ccc(N3CCOCC3)cc2)c(=O)n(-c2ccccc2)[nH]1	Cc1c(N=Nc2ccc(N3CCOCC3)cc2)c(=O)n(-c2ccccc2)[nH]1	ZINC13466751	['ZINC13466751', '117953-17-0', '3-methyl-4-[(4-morpholin-4-ylphenyl)diazenyl]-1-phenylpyrazol-5-ol', '5-methyl-4-[(4-morpholin-4-ylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one', 'STK379105', 'AKOS000732758', 'AKOS040740611', 'CCG-247168', 'MS-25783', 'HY-101028', 'CS-0020735', 'NS00015932', 'G17419', '(E)-5-Methyl-4-(2-(4-morpholinophenyl)hydrazono)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one', '3-methyl-4-{(E)-[4-(morpholin-4-yl)phenyl]diazenyl}-1-phenyl-1H-pyrazol-5-ol', '5-methyl-4-[(1E)-2-[4-(morpholin-4-yl)phenyl]diazen-1-yl]-2-phenyl-1H-pyrazol-3-one', 'ZINC13466751', 'ZINC13466751', '117953-17-0']	363.169525	3.2393600000000013	missing	mcebio	pluskal_mce_1D2_J13_id
PANUJGMSOSQAAY-IHXGQVBNSA-N	PANUJGMSOSQAAY	CCC(C)C(N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O	CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O	Kinetensin	['Kinetensin', '103131-69-7', 'Kinetensin (human)', 'Ile-ala-arg-arg-his-pro-tyr-phe-leu', 'h-ile-ala-arg-arg-his-pro-tyr-phe-leu-oh', 'IARRHPYFL', 'I-A-R-R-H-P-Y-F-L', 'CHEBI:80144', 'DTXSID00145667', 'HY-P1255', 'MFCD00167613', 'AKOS024456852', 'MS-32027', 'CS-0029130', 'G12446', 'J-000882', 'L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe-L-Leu', 'L-isoleucyl-L-alanyl-L-arginyl-L-arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanyl-L-leucine', 'Kinetensin', 'Kinetensin', '103131-69-7']	1171.661447	-2.467540000000022	missing	mcebio	pluskal_mce_1D2_J13_id
RCINICONZNJXQF-MZXODVADSA-N	RCINICONZNJXQF	CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O	33069-62-4	['33069-62-4', 'P88XT4IS4D', 'Paclitaxel', 'Taxol', 'Taxol A', 'Yewtaxan', 'Genaxol', 'Plaxicel', 'Abraxane', 'Ebetaxel', 'Genetaxyl', 'Capxol', 'Paxene', 'Onxol', 'Cyclopax', 'Genexol', 'Intaxel', 'Mitotax', 'TaxAlbin', 'OncoGel', 'Pacliex', 'Paxceed', 'EmPAC', 'Onxal', 'Zisu', 'Taxus stent', 'Taxus Liberte', 'ABI-007', 'Padexol', 'EndoTAG 1', 'LipoPac', 'Tocosol Paclitaxel', '(-)-Paclitaxel', 'Nanoxel', 'Paclitaxol', 'Sindaxel', 'NSC-125973', 'Coroflex Please', 'Cypher select', 'Taxus Express', 'LEP-ETU', 'Genexol-PM', '(NAB)-Paclitaxel', 'MBT 0206', 'Infinnium', 'Taxus', 'HSDB 6839', 'ABI 007', 'DHP 107', 'DHP-107', 'Abraxane I.V. Suspension', 'BMS 181339-01', 'BMS-181339-01', 'UNII-P88XT4IS4D', 'DRG-0190', 'Paclitaxel (Taxol)', 'NK 105', 'NSC125973', 'Paclitaxel (taxus canadensis)', 'QW 8184', 'CCRIS 8143', 'Liposome-entrapped paclitaxel easy-to-use', 'DTXSID9023413', 'CHEBI:45863', 'ABI-007 COMPONENT PACLITAXEL', 'IG 001', 'MFCD00869953', 'NK-105', '5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'QW-8184', 'CHEMBL428647', 'DTXCID603413', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b-diyl diacetate', 'nab-paclitaxel', 'ORAXOL COMPONENT PACLITAXEL', 'Paclitaxel [USAN:USP:INN:BAN]', 'Abraxane (albumin-bound suspension)', 'ABRAXANE COMPONENT PACLITAXEL', 'MBT-0206', 'NSC 125973', 'ABI 007 COMPONENT PACLITAXEL', '(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester', 'NCGC00164367-01', 'NAB-PACLITAXEL COMPONENT PACLITAXEL', 'PACLITAXEL (MART.)', 'PACLITAXEL [MART.]', 'PACLITAXEL (USP-RS)', 'PACLITAXEL [USP-RS]', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate', 'PACLITAXEL (EP MONOGRAPH)', 'PACLITAXEL (USP IMPURITY)', 'PACLITAXEL [EP MONOGRAPH]', 'PACLITAXEL [USP IMPURITY]', 'Anzatax', 'Cynviloq', 'PACLITAXEL (USP MONOGRAPH)', 'PACLITAXEL [USP MONOGRAPH]', 'Xorane', 'Paclitaxel (USAN:USP:INN:BAN)', 'Bris Taxol', 'Taxol, Bris', '7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.', 'SMR000857385', 'EndoTAG-1', 'SR-01000075350', 'paclitaxelum', 'Nanotaxel', 'Paclical', 'Pacligel', 'Paxoral', 'Paclitaxel,(S)', 'Abraxane (TN)', '(2alpha,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '[diacetoxy-[(2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-dihydroxy-tetramethyl-oxo-[?]yl] benzoate', '4alpha,10beta-bis(acetyloxy)-13alpha-((2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy)-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', '4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Paclitaxel; 5beta,20-Epoxy-1,7beta-dihydroxy-9-oxotax-11-ene-2alpha,4,10beta,13alpha-tetrayl 4,10-diacetate 2-benzoate 13-[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate]; Taxol; Docetaxel Anhydrous Impurity F; Docetaxel Impurity F', 'Taxol (Paclitaxel)', 'CAS-33069-62-4', 'BMS-181339', 'Paclitaxel-SSMM-VIP', 'P-SSMM-VIP', 'PACLITAXEL [MI]', 'PACLITAXEL [INN]', 'PACLITAXEL [JAN]', 'Prestwick3_000155', 'PACLITAXEL [HSDB]', 'PACLITAXEL [USAN]', 'PACLITAXELPACLITAXEL', 'TAXOL (TN)', 'PACLITAXEL [VANDF]', 'SCHEMBL3976', '3PPC5TL76P', 'Nova-12005', 'PACLITAXEL [WHO-DD]', 'Paclitaxel, Taxus brevifolia', 'BIDD:PXR0046', 'BSPBio_000290', 'KBioGR_002509', 'KBioSS_002517', 'Paclitaxel (JAN/USP/INN)', 'MLS002154218', 'MLS002695976', 'OAS-PAC-100', 'PACLITAXEL [EMA EPAR]', 'BPBio1_000320', 'GTPL2770', 'MEGxp0_001940', 'Taxol (TN) (Bristol Meyers)', 'PACLITAXEL [GREEN BOOK]', 'PACLITAXEL [ORANGE BOOK]', 'ACon1_002231', 'KBio2_002509', 'KBio2_005077', 'KBio2_007645', 'KBio3_002987', 'ANX-513', 'DHP-208', 'DTS-301', 'L01CD01', 'SDP-013', 'cMAP_000068', 'HMS2090D07', 'HMS2095O12', 'HMS2231A16', 'HMS3712O12', 'HY-B0015', 'MPI-5018', 'Tox21_112107', 'BDBM50001839', 'NSC745099', 'AKOS007930675', 'AKOS015969673', 'AKOS025312303', 'CCG-220155', 'CS-1145', 'DB01229', 'GS-6554', 'NSC-745099', 'NCGC00164367-02', 'NCGC00164367-03', 'NCGC00164367-04', 'NCGC00164367-05', 'NCGC00164367-10', 'Paclitaxel, From Taxus brevifolia, 95%', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-Dodecahydro-4,6,9,11,12,12b-hexahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one 6,12b-diacetate, 12-benzoate, 9-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'NCI60_000601', 'Paclitaxel, from Taxus yannanensis, powder', '1ST000431', 'PACLITAXEL IMPURITY L [EP IMPURITY]', 'AB00513812', 'D00491', 'EN300-117275', 'M02242', 'N88686', 'AB00513812-02', 'AB00513812-03', 'Paclitaxel, Antibiotic for Culture Media Use Only', 'Q423762', '7,4]benz[1,2-b]oxete,benzenepropanoic acid deriv.', 'Q-201533', 'SR-01000075350-1', 'SR-01000075350-3', 'SR-01000075350-6', 'SR-01000075350-7', 'SR-01000075350-9', 'BRD-K62008436-001-03-1', 'BRD-K62008436-001-05-6', 'BRD-K62008436-001-22-1', 'Paclitaxel, from semisynthetic (from Taxus sp.), >=97%', 'Paclitaxel, European Pharmacopoeia (EP) Reference Standard', 'Paclitaxel, from Taxus brevifolia, >=95% (HPLC), powder', 'Paclitaxel, United States Pharmacopeia (USP) Reference Standard', '12-benzoate, 9-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'Paclitaxel protein-bound particles for injectable suspension (albumin-bound)', 'Paclitaxel, Pharmaceutical Secondary Standard; Certified Reference Material', 'Paclitaxel natural for peak identification, European Pharmacopoeia (EP) Reference Standard', '(1S,2S,3R,4S,5R,7S,8S,10R,13S)-4,10-Diacetoxy-2-benzoyloxy-5,20-epoxy-1,7-dihydroxy-9-oxotax-11-en-13-yl  (2R,3S)-3-benzoylamino-2-hydroxy-3-phenylpropionate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-Dodecahydro 4,6,9,11,12,12b-hexahydroxy-4a,8,13,13-tetramethyl-7,11-methano 5Hcyclodeca(3,4)benz(1,2-b)oxet-5-one 6,12b-diacetate,', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-4,6,12b-Tris(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-beta-(benzoylamino)-alpha-hydroxybenzenepropanoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-(benzoylamino)-a-hydroxybenzenepropanoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate', '(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12', '(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', ',12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester', ',13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)- (9CI)', '-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(aR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]benzoate', '1203669-79-7', '4,7beta,10beta-tris(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1-hydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', '5-BETA,20-EPOXY-1,2-ALPHA,4,7-BETA,10-BETA,13-ALPHA-HEXAHYDROXY-TAX-11-EN-9-ONE 4,10-DIACETATE 2-BENZOATE 13-ESTER WITH (2R,3S)-N-BENZOYL-3-PHENYL-ISOSERINE', '5beta,20-Epoxy-1,2 alpha, 4,7beta, 10beta, 13alpha-hexahydroxy tax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R, 3S)-N-benzoyl-3-phenylisoserine', 'BENZENEPROPANOIC ACID, .BETA.-(BENZOYLAMINO)-.ALPHA.-HYDROXY-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,11-DIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-', 'Benzenepropanoic acid, 6,12b-bis(acetyl oxy)-12-(benzoyloxy)- 2a,3,4,4a,5,6,9,10,11,12,12a,12b,- dodecahydro-4,11- dihydroxy-4a,8,13,13-tetramethyl-5-oxo- 7,11-methano- 1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR- [2a.alpha.,4.beta.,4a.beta.,6.beta.,9.alpha.(alpha. R*,.beta.S*),11.alpha.,12.alpha.,12a.alpha.,12b.alpha.]]-', 'Benzenepropanoic acid, b-(benzoylamino)-.alpha.-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (aR,bS)-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-4,6,12b-tris(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 4,6,12b-tris(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2a-alpha,4-beta,4a-beta,6-beta,9-alpha(alpha-R*,beta-S*),11-alpha,12-alpha,12a-alpha, 12b-alpha))-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha))-', 'Paclitaxel semi-synthetic for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Paclitaxel semi-synthetic for system suitability, European Pharmacopoeia (EP) Reference Standard', 'TAX-11-EN-9-ONE, 5-BETA,20-EPOXY-1,2-ALPHA,4,7-BETA,10-BETA,13-ALPHA-HEXA-HYDROXY-, 4,10-DIACETATE 2-BENZOATE 13-ESTER WITH (2R,3S)-N-BENZOYL-3-PHENYLISOSERINE', 'Tax-11-en-9-one, 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha- hexahydroxy-, 4,10-diacetate 2-benzoate, 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'TAX-11-EN-9-ONE, 5BETA,20-EPOXY-1,2ALPHA,4,7BETA,10BETA,13ALPHA-HEXAHYDROXY-, 4,10-DIACETATE 2-BENZOATE 13-ESTER WITH (2R,3S)-N-BENZOYL-3-PHENYLISOSERINE', 'Tax-11-en-9-one, 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha-hexahydroxy-, 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine (8CI)', 'Tax-11-en-9-one, 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha-hexahydroxy-, 4,10-diacetate 2-benzoate, 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'Tax-11-en-9-one,20-epoxy-1,2.alpha.,4,7.beta., 10.beta.,13.alpha.- hexahydroxy-, 4,10-diacetate 2- benzoate,13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', '5?,20-Epoxy-1,7?-dihydroxy-9-oxotax-11-ene-2?,4,10?,13?-tetrayl 4,10-diacetate 2-benzoate 13-[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate]', 'ACT02709', '33069-62-4', 'Paclitaxel', '33069-62-4']	853.330955	3.5715700000000017	both	mcebio	pluskal_mce_1D2_J13_id
HJTVQHVGMGKONQ-LUZURFALSA-N	HJTVQHVGMGKONQ	COc1c(O)ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c1	COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c1	Demethoxycurcumin	['Demethoxycurcumin', '22608-11-3', '24939-17-1', 'monodemethoxycurcumin', 'curcumin II', 'BHCFM', 'desmethoxycurcumin', '4-Hydroxycinnamoyl(feroyl)methane', '33171-16-3', '(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione', 'Demethoxy Curcumin', '(2E)-Demethoxy Curcumin', 'Feruloyl-P-hydroxycinnnamoylmethane', 'curcuminII', '(E/Z)-Demethoxycurcumin', '1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-', '1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione', 'p-Hydroxycinnamoylferuloylmethane', 'CHEBI:65737', '4-hydroxycinnamoyl(feruloyl)methane', 'MFCD03427310', 'NSC687841', '(1E,6E)-1-(4-HYDROXY-3-METHOXY-PHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DI ENE-3,5-DIONE', 'W2F8059T80', '(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione', '(E,E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione', 'p-Hydroxycinnamoyl-feruloylmethane', 'demethoxy-curcumin', '(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione', '1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-, (1E,6E)-', 'UNII-W2F8059T80', 'Curcumin II;Desmethoxycurcumin;Monodemethoxycurcumin', 'feruloyl-p-coumaroylmethane', 'SCHEMBL431246', 'CHEMBL105360', 'INS NO.100(II)', 'SCHEMBL2553051', 'DEMETHOXYCURCUMIN [INCI]', 'SCHEMBL13521973', 'SCHEMBL23884878', 'SCHEMBL23884879', 'cid_5324476', 'HY-N0006A', 'INS-100(II)', 'DTXSID00873751', 'HJTVQHVGMGKONQ-LUZURFALSA-N', 'DESMETHOXYCURCUMIN [USP-RS]', 'Demethoxycurcumin, >=98% (HPLC)', 'BDBM50163744', 'E-100(II)', 's9280', 'Demethoxycurcumin, analytical standard', 'AKOS015903509', 'CCG-267896', 'NSC-687841', '1ST40221', 'AC-34584', 'BS-48948', 'LS-14764', 'CS-0009120', 'NS00116352', 'A910179', '6-Bromo-2-pyridin-4-yl-quinoline-4-carboxylicacid', 'Q-100287', 'Q5264607', '(1E,6E)-1-(4-Hydroxy-3-methoxy-phenyl)-7-(4-hydroxy-phenyl)-hepta-1,6-diene-3,5-dione', '1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)- (VAN)', '1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, 9CI', '1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-hepta-1,6-diene-3,5-dione', '5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one', '(1E,4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one', '(1E,6E)-1-(4-HYDROXY-3-METHOXY-PHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE', '1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione', '(1E,6E)-Demethoxycurcumin', 'A14545', '1-(4-Hydroxystyryl)-3-(3-methoxy-4-hydroxystyryl)propanedial', 'Curcumin II; Desmethoxycurcumin; Monodemethoxycurcumin', 'Demethoxycurcumin', 'Demethoxycurcumin', '22608-11-3']	338.115424	1.86465	both	mcebio	pluskal_mce_1D2_J13_id
YVAFBXLHPINSIK-QHCPKHFHSA-N	YVAFBXLHPINSIK	CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C	CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C	Litronesib	['Litronesib', '910634-41-2', 'KF 89617', 'LY2523355', 'LY-2523355', 'KF89617', 'LY 2523355', 'KF-89617', '6611F8KYCV', '(R)-N-(5-((2-(ethylamino)ethylsulfonamido)methyl)-5-phenyl-4-pivaloyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)pivalamide.', 'Propanamide, N-(4-(2,2-dimethyl-1-oxopropyl)-5-((((2-(ethylamino)ethyl)sulfonyl) amino)methyl)-4,5-dihydro-5-phenyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-, (-)-', 'Litronesib [USAN]', 'Litronesib [USAN:INN]', 'UNII-6611F8KYCV', '(-)-N-(4-(2,2-DIMETHYLPROPANOYL)-5-((((2-(ETHYLAMINO)ETHYL)SULFONYL)AMINO)METHYL)-5- PHENYL-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL)-2,2-DIMETHYLPROPANAMIDE', '(-)-N-{4-(2,2-dimethylpropanoyl)-5-(({(2-(ethylamino)ethyl)sulfonyl}amino)methyl)-5- phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl}-2,2-dimethylpropanamide', 'N-[(5R)-4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide', 'LITRONESIB [INN]', 'Litronesib (USAN/INN)', 'LITRONESIB [WHO-DD]', 'SCHEMBL368284', 'CHEMBL2105661', 'BDBM50463316', 'NSC789722', 'AKOS030526983', 'CS-5194', 'DB11861', 'NSC-789722', 'SB18860', 'HY-14846', 'MS-29500', 'NS00072777', 'D09636', 'F85314', 'Q27263928', '(R)-N-(4-(2,2-DIMETHYL-PROPIONYL)-5-((2-ETHYLAMINO-ETHANESULFONYLAMINO)-METHYL)-5- PHENYL-4,5-DIHYDRO-(1,3,4)THIADIAZOL-2-YL)-2,2-DIMETHYL-PROPIONAMIDE', '(R)-N-{4-(2,2-dimethyl-propionyl)-5-((2-ethylamino-ethanesulfonylamino)-methyl)-5- phenyl-4,5-dihydro-(1,3,4)thiadiazol-2-yl}-2,2-dimethyl-propionamiden', 'N-(4-(2,2-DIMETHYLPROPIONYL)-(5R)-5-((2-ETHYLAMINO-ETHANESULFONYLAMINO)METHYL)-5-PHENYL-4,5-DIHYDRO-(1,3,4)THIADIAZOL-2-YL)-2,2-DIMETHYLPROPIONAMIDE', 'PROPANAMIDE, N-(4-(2,2-DIMETHYL-1-OXOPROPYL)-5-((((2-(ETHYLAMINO)ETHYL)SULFONYL)AMINO)METHYL)-4,5-DIHYDRO-5-PHENYL-1,3,4-THIADIAZOL-2-YL)-2,2-DIMETHYL-, (5R)-', 'LY-2523355;KF-89617', 'Litronesib', 'Litronesib', '910634-41-2']	511.228697	2.368390000000001	both	mcebio	pluskal_mce_1D2_J13_id
QAPAJIZPZGWAND-UHFFFAOYSA-N	QAPAJIZPZGWAND	CCOc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc(N2CCC(O)CC2)c1	CCOc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc(N2CCC(O)CC2)c1	XMD8-92	['XMD8-92', '1234480-50-2', 'XMD 8-92', '2-[[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-6H-pyrimido[4,5-B][1,4]benzodiazepin-6-one', '2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'XMD 8-92 (free base)', 'CHEMBL1673046', 'CHEBI:60325', 'MFCD18782742', '2-((2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl)amino)-5,11-dimethyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one', '2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one', '2-((2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl)amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '5-{[2-ETHOXY-4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL]AMINO}-2,9-DIMETHYL-2,4,6,9-TETRAAZATRICYCLO[9.4.0.0(3),?]PENTADECA-1(15),3,5,7,11,13-HEXAEN-10-ONE', '6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 2-[[2-ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-', 'C26H30N6O3', '4WG', '5-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-2,9-dimethyl-2,4,6,9-tetraazatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,12,14-hexaen-10-one', 'Scaffold, B46', 'MLS003230939', 'SCHEMBL619295', 'GTPL8057', 'DTXSID10676750', 'EX-A999', 'HMS3295A13', 'HMS3653F13', 'BCP03605', 'BDBM50337134', 's7525', 'AKOS024457992', 'CCG-269488', 'CS-0245', 'SB19429', 'NCGC00250385-01', 'NCGC00250385-02', 'NCGC00250385-11', 'AC-35690', 'AS-75126', 'BP-25377', 'DA-46979', 'HY-14443', 'SMR001913504', 'SY346687', 'BCP0726000184', 'XMD8-92, >=98% (HPLC)', 'SW209502-2', 'J-004942', 'Q27089252', '2-(2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenylamino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '2-[[2-Ethoxy-4-(4-hydroxy-1-piperidyl)phenyl]amino]-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one', '2-[2-ethoxy-4-(4-hydroxy-1-piperidyl)anilino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one', '2-[2-Ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one', 'FT-0720255', 'A13246', 'XMD8-92', 'XMD8-92', '1234480-50-2']	474.237939	1.1371200000000004	positive	mcebio	pluskal_mce_1D2_J13_id
LNUXNUNUGIHCPA-VOTSOKGWSA-N	LNUXNUNUGIHCPA	Nc1nccc(C=Cc2ccccc2)n1	Nc1nccc(/C=C/c2ccccc2)n1	125404-04-8	['125404-04-8', 'TCN 238', 'TCN238', '(E)-4-(2-Phenylethenyl)-2-pyrimidinamine', '4-[(E)-2-phenylethenyl]pyrimidin-2-amine', 'Lu AF32615', 'CHEMBL1209431', 'compound 11 [PMID: 20638279]', '3-cyclohexyl-5-fluoro-6-methyl-7-(2-morpholin-4-ylethoxy)-4h-chromen-4-one', '4-[(1E)-2-phenylethenyl]pyrimidin-2-amine', 'GTPL6235', 'DTXSID00677236', 'BDBM50323546', '4-((e)-styryl)-pyrimidin-2-ylamine', 'AKOS000278717', 'CS-6515', 'HY-14419', 'MS-23068', 'G13990', 'J-005224', 'Q27076194', '2-Pyrimidinamine,4-(2-phenylethenyl)-,(E)-', '125404-04-8', 'TCN238', '125404-04-8']	197.095297	1.73917	positive	mcebio	pluskal_mce_1D2_J14_id
WYSLOKHVFKLWOU-UHFFFAOYSA-N	WYSLOKHVFKLWOU	CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1	CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1	GSK4112	['GSK4112', '1216744-19-2', 'GSK 4112', 'SR6452', 'GSK-4112', 'tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate', 'Rev-erbalpha agonist GS4112', 'CHEMBL1961795', '1,1-Dimethylethyl-N-[(4-chlorophenyl)methyl]-N-[(5-nitro-2-thienyl)methyl])glycinate', 'Tert-butyl 2-((4-chlorobenzyl)((5-nitrothiophen-2-yl)methyl)amino)acetate', 'tert-butyl N-(4-chlorobenzyl)-N-((5-nitrothiophen-2-yl)methyl)glycinate', 'MLS006010708', 'GTPL2903', 'SCHEMBL1229706', 'DTXSID701336675', 'HMS3740E07', 'BCP16467', 'BDBM50383684', 'GSK4112; SR6452', 's5182', 'AKOS024457736', 'CS-5252', 'SR-6452', 'NCGC00242476-01', 'NCGC00242476-02', 'BS-14554', 'HY-14414', 'SMR004701679', 'GSK4112, >=98% (HPLC)', 'C71805', 'J-004581', 'Q27077905', '1,1-Dimethylethyl-N-[(4-chloropheny l)methyl]-N-[(5-nitro-2-thienyl)methyl])glycinate', 'tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]amino]acetate', 'TERT-BUTYL 2-{[(4-CHLOROPHENYL)METHYL][(5-NITROTHIOPHEN-2-YL)METHYL]AMINO}ACETATE', 'SR 6452', 'GSK4112', 'GSK4112', '1216744-19-2']	396.091056	4.163570000000004	missing	mcebio	pluskal_mce_1D2_J14_id
SUIPVTCEECPFIB-UHFFFAOYSA-N	SUIPVTCEECPFIB	Cc1c(C)n2c(CCl)c(C)c(=O)n2c1=O	Cc1c(C)n2c(CCl)c(C)c(=O)n2c1=O	Monochlorobimane	['Monochlorobimane', '76421-73-3', 'Chlorobimane', 'NSC602733', '7-(chloromethyl)-1,2,6-trimethylpyrazolo[1,2-a]pyrazole-3,5-dione', '3-(Chloromethyl)-2,5,6-trimethyl-1H,7H-pyrazolo(1,2-a)pyrazole-1,7-dione', '3-(chloromethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione', '3-(chloromethyl)-2,5,6-trimethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione', 'SCHEMBL105811', 'BDBM21614', 'CHEBI:52158', 'DTXSID90227249', 'SUIPVTCEECPFIB-UHFFFAOYSA-N', 'AKOS040744094', 'CS-7993', 'NSC-602733', 'AS-83282', 'PD041414', 'DB-015400', 'HY-101899', 'NS00116012', 'G12262', 'Q27123275', 'Monochlorobimane, suitable for fluorescence, >=70.0% (HPCE)', '3-(chloromethyl)-2,5,6-trimethylpyrazolo[1,2-a]pyrazole-1,7-dione', '1H,7H-Pyrazolo(1,2-a)pyrazole-1,7-dione, 3-(chloromethyl)-2,5,6-trimethyl-', '1H,7H-Pyrazolo(1,2-alpha)pyrazole-1,7-dione, 3-(chloromethyl)-2,5,6-trimethyl', 'FT-0628976', 'Monochlorobimane', 'Monochlorobimane', '76421-73-3']	226.050905	2.442	positive	mcebio	pluskal_mce_1D2_J14_id
CKLPLPZSUQEDRT-WPCRTTGESA-N	CKLPLPZSUQEDRT	CC1Cc2c([nH]c3cc(Cl)c(F)cc23)C2(N1)C(=O)Nc1c2cc(Cl)cc1	C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1c2cc(Cl)cc1	Cipargamin	"['Cipargamin', '1193314-23-6', 'NITD609', 'NITD 609', 'NITD-609', 'Cipargamin [INN]', 'KAE609', ""Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one, 5,7'-dichloro-6'-fluoro-2',3',4',9'-tetrahydro-3'-methyl-, (1'R,3'S)-"", ""(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one"", 'Z7Q4FWA04P', 'CHEMBL1082723', 'KAE-609', '1252008-89-1', ""(1'R,3'S)-5,7'-Dichloro-6'-fluoro-3'-methyl-2',3',4',9'-tetrahydrospiro[indoline-3,1'-pyrido[3,4-b]indol]-2-one"", ""(1R,3S)-5',7-dichloro-6-fluoro-3-methyl-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indoline]-2'-one"", ""Rel-(1'r,3's)-5,7'-dichloro-6'-fluoro-3'-methyl-2',3',4',9'-tetrahydrospiro[indoline-3,1'-pyrido[3,4-b]indol]-2-one"", 'NITD609;KAE609', 'UNII-Z7Q4FWA04P', ""SPIRO(3H-INDOLE-3,1'-(1H)PYRIDO(3,4-B)INDOL)-2(1H)-ONE, 5,7'-DICHLORO-6'-FLUORO-2',3',4',9'-TETRAHYDRO-3'-METHYL-, (1'R,3'S)-"", 'CIPARGAMIN [WHO-DD]', 'GTPL9721', 'SCHEMBL1306342', 'DTXSID70152424', ""(1'R,3'S)-5,7'-dichloro-6'-fluoro-2',3',4',9'-tetrahydro-3'-methylspiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one"", 'BDBM50318666', 'AKOS027253851', 'CS-7486', 'DB12306', 'NITD-609, (+)-', 'NCGC00263785-01', 'AS-51977', 'HY-14430', 'NS00072605', 'P14044', 'Q6954404', ""(1R,3S)-5'',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-tetrahydrospiro-[beta-carboline-1,3''-indol]-2''(1''H)-one"", 'MFCD25976667', ""(1'R,3'S)-5,7'-Dichloro-6'-fluoro-2',3',4',9'-tetrahydro-3'-methyl-spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one"", '(1R,3S)-5,7-Dichloro-6-fluoro-3-methyl-2,3,4,9-tetrahydrospiro[indoline-3,1-pyrido[3,4-b]indol]-2-one', 'NITD609; KAE609', 'Cipargamin', 'Cipargamin', '1193314-23-6']"	389.049796	3.370540000000001	both	mcebio	pluskal_mce_1D2_J14_id
DPSPPJIUMHPXMA-UHFFFAOYSA-N	DPSPPJIUMHPXMA	CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31	CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31	flumequine	['flumequine', '42835-25-6', 'Apurone', 'Flumigal', '9-Fluoro-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid', 'R-802', 'UVG8VSP2SJ', 'MFCD00079298', 'NSC-757806', 'MLS000069546', 'DTXSID5045623', 'CHEBI:85269', '1H,5H-Benzo(ij)quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-5-methyl-1-oxo-', '9-Fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid', 'NCGC00018211-03', 'Flumequinum', 'Flumequino', 'Flumiquil', 'Flumisol', 'Imequyl', 'SMR000058826', 'Flumix', 'R 802 (bactericide)', '1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-5-methyl-1-oxo-', 'DTXCID3025623', 'Flumequinum [INN-Latin]', 'Flumequino [INN-Spanish]', 'FLM', 'HSDB 7034', 'R 802', 'SR-01000000130', 'UNII-UVG8VSP2SJ', 'EINECS 255-962-6', 'Fantacin', 'Flumequine [USAN:INN:BAN]', 'Flumequine; (RS)-9-Fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-benzo[i,j]quinolizine-2-carboxylic acid', 'Prestwick_603', 'Apurone (TN)', 'CAS-42835-25-6', 'Spectrum_000367', 'FLUMEQUINE [MI]', 'FLUMEQUINE [INN]', 'Flumequine (USAN/INN)', 'Opera_ID_1399', 'Prestwick0_000204', 'Prestwick1_000204', 'Prestwick2_000204', 'Prestwick3_000204', 'Spectrum2_001200', 'Spectrum3_001417', 'Spectrum4_000826', 'Spectrum5_001532', 'FLUMEQUINE [HSDB]', 'FLUMEQUINE [USAN]', 'FLUMEQUINE [MART.]', '9-Fluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo(ij)quinolizine-2-carboxylic acid', 'FLUMEQUINE [WHO-DD]', 'SCHEMBL49829', 'BSPBio_000187', 'BSPBio_003094', 'KBioGR_001371', 'KBioSS_000847', 'MLS001074120', 'DivK1c_000089', 'SPECTRUM1500992', 'SPBio_001279', 'SPBio_002108', 'BPBio1_000207', 'CHEMBL370252', 'CHEBI:94431', 'HMS500E11', 'KBio1_000089', 'KBio2_000847', 'KBio2_003415', 'KBio2_005983', 'KBio3_002314', 'FLUMEQUINE [EP MONOGRAPH]', 'NINDS_000089', 'HMS1568J09', 'HMS1921O10', 'HMS2092O08', 'HMS2095J09', 'HMS2230F14', 'HMS3373O15', 'HMS3652K09', 'HMS3712J09', 'Pharmakon1600-01500992', 'HY-B0526', 'Tox21_110840', 'CCG-40315', 'NSC757806', 's3181', 'fluoro-methyl-oxo-[?]carboxylic acid', '6,7-Dihydro-9-fluoro-5-methyl-1-oxo-1H,5H-quinolizine-2-carboxylic acid', 'AKOS015904879', 'Tox21_110840_1', 'AC-1284', 'DB08972', 'HS-0096', 'NSC 757806', 'IDI1_000089', 'NCGC00018211-02', 'NCGC00018211-04', 'NCGC00018211-05', 'NCGC00018211-06', 'NCGC00018211-10', 'NCGC00089803-02', 'NCGC00089803-03', 'NCGC00178300-01', 'NCGC00178300-02', 'SY052511', 'SBI-0051623.P002', 'Flumequine 1000 microg/mL in Acetonitrile', 'F0832', 'FT-0626439', 'NS00008160', 'SW196774-3', 'C75146', 'D02302', 'Flumequine, VETRANAL(TM), analytical standard', 'AB00052187_17', 'AB00052187_18', 'EN300-6482029', 'A872809', 'Q-201123', 'Q3074500', 'SR-01000000130-2', 'SR-01000000130-4', 'BRD-A69777949-001-05-1', 'BRD-A69777949-001-15-0', 'Z2065671185', 'Flumequine, European Pharmacopoeia (EP) Reference Standard', '1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-5-methyl-1-oxo', '6,7-DIHYDRO-9-FLUORO-5-METHYL-1-OXO-1H,5H-BENZO(I,J)QUINOLIZINE-2-CARBOXYLIC ACID', '6,7Dihydro-9-fluoro-5-methyl-1-oxo-1H,5H-benzo[ij]-quinolizine-2-carboxylic acid', '9-Fluoro-1,5,6,7-tetrahydro-5-methyl-1-oxopyrido[3,2,1-ij]quinoline-2-carboxylic Acid', '7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0,5,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid', '7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid', '7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid', '(RS)-9-Fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-benzo[i,j]quinolizine-2-carboxylic acid', 'flumequine', 'Flumequine', '42835-25-6']	261.080121	2.708050000000001	positive	mcebio	pluskal_mce_1D2_J14_id
UUQMNUMQCIQDMZ-UHFFFAOYSA-N	UUQMNUMQCIQDMZ	CNCCc1ccccn1	CNCCc1ccccn1	betahistine	['betahistine', '5638-76-6', '2-(2-METHYLAMINOETHYL)PYRIDINE', 'Vasomotal', 'N-methyl-2-(pyridin-2-yl)ethanamine', 'Serc base', '2-Pyridineethanamine, N-methyl-', 'N-Methyl-2-pyridineethanamine', 'PT 9 base', '2-[2-(Methylamino)ethyl]pyridine', 'Sinmenier (free base)', 'N-methyl-2-pyridin-2-ylethanamine', 'Betahistina', 'Betahistinum', 'Serc', 'N-Methyl-2-pyridineethylamine', 'methyl[2-(pyridin-2-yl)ethyl]amine', '2-(2-(Methylamino)ethyl)pyridine', '[2-(2-Pyridyl)ethyl]methylamine', 'Pyridine, 2-(2-methylaminoethyl)-', 'NSC 42617', 'Betahistine hydrochloride', 'Betahistine free base', '5638-76-6 (free base)', '(2-(2-Pyridyl)ethyl)methylamine', '2-(beta-Methylaminoethyl)pyridine', 'Pyridine, 2-[2-(methylamino)ethyl]-', 'N-Methyl-N-(2-pyridin-2-ylethyl)amine', 'CHEMBL24441', 'CHEBI:35677', 'beta-Histine', 'X32KK4201D', 'Betahistine (INN)', 'N-Methyl-2-(2-pyridinyl)ethanamine', 'NSC-42617', 'N-Methyl-2-(pyridin-2-yl)ethan-1-amine', 'BETAHISTINE [INN]', 'PYRIDINE, 2-(2-(METHYLAMINO)ETHYL)-', 'Betaistina [DCIT]', 'Betaistina', 'Betahistine [INN:BAN]', 'Betahistinum [INN-Latin]', 'Betahistina [INN-Spanish]', 'EINECS 227-086-4', 'N-Methyl-N-beta-(2-pyridyl)ethylamine', 'BRN 0112294', 'N-Methyl-N-[2-(2-pyridyl)ethyl]amine', 'Vestibo', 'UNII-X32KK4201D', 'Ethyl nipicotate', '.beta.-Histine', 'Vestibo (TN)', 'HISTALEAN', 'Methyl-(2-pyridin-2-yl-ethyl)-amine', 'Spectrum_000274', 'BETAHISTINE [MI]', 'Betahistine dihdrochloride', 'Prestwick0_000543', 'Prestwick1_000543', 'Prestwick2_000543', 'Prestwick3_000543', 'Spectrum2_001191', 'Spectrum3_001735', 'Spectrum4_000254', 'Spectrum5_001393', 'BETAHISTINE [VANDF]', 'EC 227-086-4', '2-(methylaminoethyl)pyridine', 'BETAHISTINE [MART.]', '(2-Methylaminoethyl)pyridine', 'BETAHISTINE [WHO-DD]', 'BSPBio_000585', 'BSPBio_003410', 'KBioGR_000688', 'KBioSS_000754', 'methyl(2-pyridinyl)ethylamine', 'MLS000028903', 'DivK1c_000602', 'SCHEMBL125582', 'SPBio_001261', 'SPBio_002506', 'BPBio1_000645', 'cid_203875', 'OBE101', 'DTXSID3022665', '2-(2(methylamino)ethyl)pyridine', '2-(2-methylaminoethyl) pyridine', 'BDBM96589', 'GTPL11937', 'KBio1_000602', 'KBio2_000754', 'KBio2_003322', 'KBio2_005890', 'KBio3_002630', 'EX-A921', 'NINDS_000602', '2-(2-methylamino-ethyl)-pyridine', 'HMS3886O12', 'BCP16849', 'HY-B0524', 'Methyl-(2-pyridin-2-ylethyl)amine', 'N-methyl-2-pyridin-2-ylethaneamine', 'NSC42617', 'AKOS BBS-00002883', '2-(.beta.-Methylaminoethyl)pyridine', '2-[2-(N-methylamino)ethyl]pyridine', 'AR1013', 'methyl-(2-pyridin-2-yl-ethyl)amine', 'MFCD00006362', 's5619', 'AKOS000255727', 'N-methyl-2-(pyridine-2-yl)ethanamine', '2-(2-Methylaminoethyl)pyridine, 97%', 'CCG-266132', 'DB06698', 'N-Methyl-2-(2-pyridinyl)ethanamine #', 'PS-4217', 'SB17406', 'SB37365', 'IDI1_000602', 'NCGC00093362-02', 'NCGC00093362-03', 'N-Methyl-N-.beta.-(2-pyridyl)ethylamine', 'SMR000059096', 'SBI-0051588.P003', 'AB00053577', 'CS-0009496', 'NS00006018', 'EN300-17834', 'D07522', 'methyl-[2-(2-pyridyl)ethyl]amine;hydrochloride', 'AB00053577_12', 'AB00053577_13', 'N-methyl-2-(2-pyridinyl)ethanamine;hydrochloride', 'N-methyl-2-pyridin-2-yl-ethanamine;hydrochloride', 'Q368995', 'Q-200707', 'BRD-K91315211-300-02-4', 'BRD-K91315211-334-02-3', 'F2158-0901', 'BBL004908', 'STK801447', 'DB-052905', 'FT-0622910', 'FT-0669217', '5579-84-0', 'Betahistine (dihydrochloride)', 'Betahistine dihydrochloride', 'Betahistine 2HCl', 'Betahistine HCl', 'Betaserc', 'Microser', 'Antivom', '2-Pyridineethanamine, N-methyl-, dihydrochloride', 'PT-9', '2-(2-(Methylamino)ethyl)pyridine dihydrochloride', 'beta-Histine dihdrochloride', 'Betahistine hydrochloride [USAN:USP]', 'N-methyl-N-(2-pyridin-2-ylethyl)amine dihydrochloride', '5579-84-0 (HCl)', '49K58SMZ7U', 'Methyl[2-(2-pyridyl)ethyl]amine dihydrochloride', 'N-methyl-2-pyridin-2-ylethanamine;dihydrochloride', 'methyl[2-(pyridin-2-yl)ethyl]amine dihydrochloride', 'Veserc', 'MFCD00012813', 'N-methyl-2-(pyridin-2-yl)ethanamine dihydrochloride', 'NSC-757397', 'Novo-Betahistine', 'PT 9', 'Betahistine hydrochloride [USAN]', '2-[2-(Methylamino)ethyl]pyridine dihydrochloride', 'EINECS 226-966-5', 'UNII-49K58SMZ7U', 'betahistine dihcl', 'Betahistine Di HCl', 'Serc (TN)', 'N-methyl-2-pyridin-2-ylethanamine dihydrochloride', 'SCHEMBL60646', 'SPECTRUM1500670', 'Betahistine Hydrochloride ,(S)', 'Betahistine hydrochloride (USP)', 'CHEMBL1446813', 'HY-B0524A', 'Betahistine dihydrochloride, 97%', 'DTXSID10204355', 'AMY40800', 'BCP13779', 'CCG-40327', 's3176', 'AKOS015891507', 'KS-5298', 'NSC 757397', '2-(2-(methylamino)ethyl)pyridine 2HCl', 'BETAHISTINE DIHYDROCHLORIDE [MI]', 'BETAHISTINE HYDROCHLORIDE [MART.]', 'BETAHISTINE HYDROCHLORIDE [VANDF]', 'NCGC00095910-01', 'BETAHISTINE HYDROCHLORIDE [USP-RS]', 'BETAHISTINE HYDROCHLORIDE [WHO-DD]', 'DB-052800', 'FT-0622911', 'FT-0663076', 'SW196969-3', 'EN300-31560', 'D03102', 'BETAHISTINE HYDROCHLORIDE [USP MONOGRAPH]', 'A830811', 'BETAHISTINE DIHYDROCHLORIDE [EP MONOGRAPH]', 'N-methyl-2-(2-pyridinyl)ethanamine dihydrochloride', 'N-methyl-2-(pyridin-2-yl)ethanaminedihydrochloride', 'N-methyl-2-pyridin-2-yl-ethanamine dihydrochloride', 'Q27259291', 'Z2238930991', 'Betahistine dihydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Betahistine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'betahistine', 'Betahistine (dihydrochloride)', '5579-84-0']	136.100048	0.7887899999999999	positive	mcebio	pluskal_mce_1D2_J14_id
CTQMJYWDVABFRZ-UHFFFAOYSA-N	CTQMJYWDVABFRZ	Oc1c2ncccc2c(Cl)cc1	Oc1c2ncccc2c(Cl)cc1	5-CHLORO-8-HYDROXYQUINOLINE	['5-CHLORO-8-HYDROXYQUINOLINE', '130-16-5', '5-Chloroquinolin-8-ol', 'cloxyquin', 'Cloxiquine', '5-Chloro-8-quinolinol', '8-Quinolinol, 5-chloro-', '5-Chlorooxine', 'Dermofongin', 'Chlorisept', 'Dermofungin', '5-Chloro-8-oxyquinoline', 'Chloroxychinolin', 'Dermofongin A', '8-Hydroxy-5-chloroquinoline', 'Monochlorohydroxyquinoline', 'Cloxyquin [USAN]', '5-Chloro-quinolin-8-ol', '5-chloranylquinolin-8-ol', 'MFCD00006788', 'NSC 35083', 'Cloxiquine [INN]', 'NSC-35083', 'BPF36H1G6S', 'MLS002695956', 'DTXSID4045973', 'Cloxiquine (INN)', 'NSC35083', 'Cloxyquin (USAN)', 'NCGC00095303-02', 'Cloxiquina', 'SMR000274338', 'Cloxiquine 100 microg/mL in Acetonitrile', 'DTXCID2025973', '5-Chlor-8-chinolinol', 'Cloxiquinum', 'Cloxiquinum [INN-Latin]', 'Cloxiquina [INN-Spanish]', 'CAS-130-16-5', 'EINECS 204-978-1', 'UNII-BPF36H1G6S', 'BRN 0005289', 'Dermofungin|', '5-Chloroquinophenol', 'HZQ', '5-Chloro-8-quinolol', 'Spectrum_000820', 'CLOXYQUIN [MI]', 'Spectrum2_001131', 'Spectrum3_000361', 'Spectrum4_000297', 'Spectrum5_000785', '5-Chloro-quinoline-8-ol', '5Chloro-8-hydroxyquinoline', 'cid_2817', 'CLOXIQUINE [MART.]', 'CLOXIQUINE [WHO-DD]', 'NCIOpen2_004102', 'Oprea1_189008', 'BSPBio_002081', 'KBioGR_000854', 'KBioSS_001300', '5-21-03-00279 (Beilstein Handbook Reference)', '5-chloro-8-hydroxy-quinoline', 'DivK1c_000163', 'SCHEMBL115838', 'SPECTRUM1500202', 'SPBio_001021', 'CHEMBL225164', '5-Chloro-8-quinolinol, 95%', 'BCBcMAP01_000058', 'BDBM76305', 'HMS500I05', 'KBio1_000163', 'KBio2_001300', 'KBio2_003868', 'KBio2_006436', 'KBio3_001301', 'CHEBI:134818', 'NINDS_000163', 'HMS1920A06', 'HMS2091G14', 'HMS3091A16', 'Pharmakon1600-01500202', 'AMY23287', 'HY-B0963', 'NSC53182', 'STR00716', 'Tox21_111501', 'AC8858', 'CCG-39556', 'NSC-53182', 'NSC756701', 's4559', 'STK015543', 'AKOS000121487', 'Tox21_111501_1', 'AC-4776', 'CS-4448', 'NSC-756701', 'PS-3329', 'IDI1_000163', 'QTL1_000025', 'NCGC00095303-01', 'NCGC00095303-03', 'NCGC00095303-04', 'SY047042', 'SBI-0051320.P003', 'DB-041946', 'NS00009640', 'EN300-21587', 'D03572', 'AB00051952_05', 'SR-05000002034', 'SR-05000002034-1', 'W-108352', 'BRD-K46982791-001-02-9', 'BRD-K46982791-001-04-5', 'Q27274791', 'F0001-0401', 'Z1954804579', 'InChI=1/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12', 'FT-0620307', 'A16468', '5-CHLORO-8-HYDROXYQUINOLINE', 'Cloxiquine', '130-16-5']	179.013791	1.70297	positive	mcebio	pluskal_mce_1D2_J14_id
HCFRWBBJISAZNK-UHFFFAOYSA-N	HCFRWBBJISAZNK	O=C(O)C1CCC(O)CC1	O=C(O)C1CCC(O)CC1	trans-4-hydroxycyclohexanecarboxylic acid	['trans-4-hydroxycyclohexanecarboxylic acid', '4-Hydroxycyclohexanecarboxylic acid', 'cis-4-Hydroxycyclohexanecarboxylic Acid', '3685-26-5', '17419-81-7', '3685-22-1', '4-hydroxycyclohexane-1-carboxylic acid', 'Trans 4-hydroxycyclohexane carboxylic acid', 'Cyclohexanecarboxylic acid, 4-hydroxy-, cis-', '4-Hydroxycyclohexylcarboxylic acid', 'Cyclohexanecarboxylic acid, 4-hydroxy-, trans-', '(1s,4s)-4-Hydroxycyclohexanecarboxylic acid', 'MFCD00077974', 'MFCD02093477', 'MFCD04038017', '(1s,4s)-4-hydroxycyclohexane-1-carboxylic acid', '4-hydroxycyclohexane', 'Cyclohexanecarboxylic acid, 4-hydroxy-', '4-Hchc', '(1r,4r)-4-hydroxycyclohexanecarboxylic acid', '4-Hydroxycyclohexane carboxylic acid', '4-hydroxycylohexanecarboxylic acid', '4-Hydroxyhexahydrobenzoic acid', 'SCHEMBL160291', 'SCHEMBL482042', 'SCHEMBL601356', 'SCHEMBL8122649', '(1R,4R)-4-HYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID', 'SCHEMBL10444969', 'CHEBI:16817', 'CHEBI:89341', 'HCFRWBBJISAZNK-UHFFFAOYSA-', 'DTXSID30190327', 'DTXSID901015736', '4-hydroxy-cyclohexanecarboxylic acid', 'AMY34072', 'BCP28156', 'BCP30118', 'CS-M0763', 'AC-495', 'AM9676', 'AM9679', 's6069', 'cis-4-HydroxycyclohexanecarboxylicAcid', 'AKOS004120820', 'AKOS006240038', 'AKOS006379357', 'CS-W016391', 'DS-4536', 'HY-W015675', 'SB11014', 'SB11015', 'SB15659', 'Cis-4-hydroxy-cyclohexanecarboxylic acid', 'cis-4-Hydroxycyclohexane carboxylic acid', 'trans-4-Hydroxycyclohexylcarboxylic acid', '(cis)-4-hydroxycyclohexanecarboxylic acid', 'AS-50460', 'BP-10793', 'BP-12592', 'BP-21175', 'HY-76199', 'PD099462', 'PD124080', 'SY011571', 'SY011572', 'SY016503', 'SY285104', 'trans-4-hydroxy-cyclohexanecarboxylic acid', 'Trans-4-hydroxycyclohexane carboxylic acid', 'TS-01880', '(trans)-4-hydroxycyclohexanecarboxylic acid', 'Cyclohexanecarboxylicacid,4-hydroxy-,trans-', 'DB-002962', '1-(2,4-DINITROPHENYL)-PIPERAZINEHCL', 'CS-0049675', 'H0960', 'H0980', 'H1175', 'NS00121843', 'EN300-51638', '4-Hydroxycyclohexanecarboxylic acid, AldrichCPR', 'C04404', 'P10217', 'P10288', 'A811620', 'A823404', 'A874260', 'cis-4-Hydroxycyclohexanecarboxylic acid, AldrichCPR', 'Q27102091', 'Q27161527', 'Z336079608', 'InChI=1/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)', 'Trans-4-hydroxycyclohexanecarboxylic acid;4-Hydroxycyclohexane-1-carboxylic acid', 'TRANS-4-HYDROXYCYCLOHEXANECARBOXYLICACID', 'cis-4-hydroxycyclohexanecarboxylate', '4-Amino-1-ethyl-4-piperidinecarboxylicacid', 'FT-0618710', 'FT-0656895', 'FT-0700977', 'trans-4-hydroxycyclohexanecarboxylic acid', 'trans-4-Hydroxycyclohexanecarboxylic acid', '3685-26-5']	144.078644	0.6221	missing	mcebio	pluskal_mce_1D2_J14_id
CBOQJANXLMLOSS-UHFFFAOYSA-N	CBOQJANXLMLOSS	CCOc1c(O)ccc(C=O)c1	CCOc1c(O)ccc(C=O)c1	3-Ethoxy-4-hydroxybenzaldehyde	['3-Ethoxy-4-hydroxybenzaldehyde', 'ETHYL VANILLIN', '121-32-4', 'Ethylvanillin', 'Ethylprotal', 'Bourbonal', 'Vanillal', 'Ethavan', 'Ethovan', 'Vanirom', 'Vanilal', '4-Hydroxy-3-ethoxybenzaldehyde', 'Quantrovanil', 'Benzaldehyde, 3-ethoxy-4-hydroxy-', 'Rhodiarome', 'Ethyl protal', 'Protocatechuic aldehyde ethyl ether', 'Vanillin, ethyl-', 'Vanirome', '2-Ethoxy-4-formylphenol', 'Ethylprotocatechuic aldehyde', '3-Ethoxyprotocatechualdehyde', 'FEMA No. 2464', 'Arovanillon', 'Vanbeenol', 'ethyl-vanillin', 'Ethylprotocatechualdehyde-3-ethyl ether', '3-ETHOXY-4-HYDROXY-BENZALDEHYDE', 'NSC 1803', 'MFCD00006944', '3-ethoxy-4-hydroxy benzaldehyde', 'Ethyl vanillin (NF)', 'Ethyl vanillin [NF]', 'NSC-1803', 'NSC-67240', 'Ethyl protocatechuic aldehyde', 'YC9ST449YJ', 'DTXSID5021968', 'CHEBI:48408', 'Protocatechuic aldehyde 3-ethyl ether', 'J2.006K', 'NCGC00091583-02', 'WLN: VHR DQ CO2', 'DTXCID901968', 'Quantrovanil, Vanillal', 'CAS-121-32-4', 'CCRIS 1346', 'HSDB 945', 'EINECS 204-464-7', 'UNII-YC9ST449YJ', 'BRN 1073761', 'Aethylvanillin', 'Vanillin,ethyl', 'AI3-00786', 'Ethyl vanillin, USAN?', 'Ethyl protocatechualdehyde', 'EC 204-464-7', 'ETHYL VANILLIN [II]', 'ETHYL VANILLIN [MI]', 'SCHEMBL30247', '3ethoxy-4-hydroxybenzaldehyde', 'ETHYL VANILLIN [FCC]', 'MLS002454403', 'BIDD:ER0329', 'ETHYL VANILLIN [FHFI]', 'ETHYL VANILLIN [HSDB]', 'ETHYL VANILLIN [INCI]', '3-ethoxyl-4-hydroxybenzaldhyde', '5-ethoxy-4-hydroxybenzaldehyde', 'VANILLIN,ETHYL [VANDF]', 'CHEMBL508676', 'ETHYL VANILLIN [MART.]', 'ETHYL VANILLIN [USP-RS]', 'ETHYL VANILLIN [WHO-DD]', 'FEMA 2464', '3-ethoxy-4-oxidanyl-benzaldehyde', 'NSC1803', 'HMS2267D23', 'Ethyl vanillin, analytical standard', 'HY-B0940', 'NSC67240', 'Tox21_113535', 'Tox21_202125', 'Tox21_302903', '3-Ethoxy-4-Hydroxybenzaldehyde,(S)', 'BBL023011', 's4568', 'STK353630', '3-(Ethoxy-d5)-4-hydroxybenzaldehyde', 'Ethyl vanillin, >=98%, FCC, FG', 'AKOS000119395', 'AM84355', 'CCG-213720', 'CS-4409', 'PS-4030', 'NCGC00091583-01', 'NCGC00091583-03', 'NCGC00091583-04', 'NCGC00256500-01', 'NCGC00259674-01', 'AC-10881', 'Ethyl proto-catechualdehyde-3-ethyl ether', 'NCI60_001511', 'SMR001252229', 'SY011364', 'DB-061895', 'E0050', 'NS00008588', 'EN300-18278', 'D01086', 'D70878', 'AB00949623_05', 'A804713', 'Q416958', 'SR-01000865052', 'Q-200375', 'SR-01000865052-2', '3-Ethoxy-4-hydroxybenzaldehyde, ReagentPlus(R), 99%', 'Z57772443', 'F2190-0622', '3-Ethoxy-4-hydroxybenzaldehyde, Vetec(TM) reagent grade, 99%', 'Ethyl vanillin, United States Pharmacopeia (USP) Reference Standard', 'Ethyl vanillin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H', 'Ethyl Vaniilin  FCC', 'Ethoxy, Hydroxybenzaldehyde', 'FT-0615625', '3-Ethoxy-4-hydroxybenzaldehyde', 'Ethylvanillin', '121-32-4']	166.062994	0.6238699999999999	missing	mcebio	pluskal_mce_1D2_J14_id
GGXICVAJURFBLW-CEYXHVGTSA-N	GGXICVAJURFBLW	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1	CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O	latanoprost	"['latanoprost', '130209-82-4', 'Xalatan', 'PhXA41', 'PHXA-41', 'XA41', 'PhXA 41', 'latanoprostum', 'XA-41', 'UNII-6Z5B6HVF6O', '6Z5B6HVF6O', 'latanoprost (isopropyl ester)', 'IYUZEH', 'XELPROS', 'CHEBI:6384', 'Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', 'XA 41', 'Latanoprost, (+/-)-', 'T-2345', '8S5FB3XXG8', '5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-, 1-methylethyl ester, (5Z)-', 'propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate', 'DTXSID1041057', 'T2345', 'XALACOM COMPONENT LATANOPROST', 'MFCD00216074', 'ROCKLATAN COMPONENT LATANOPROST', 'isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinorprost-5-en-1-oate', 'LATANOPROST COMPONENT OF ROCKLATAN', 'LATANOPROST (MART.)', 'LATANOPROST [MART.]', 'LATANOPROST (USP-RS)', 'LATANOPROST [USP-RS]', '(Z)-isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoate', 'Catioprost', 'LATANOPROST (EP MONOGRAPH)', 'LATANOPROST [EP MONOGRAPH]', 'LATANOPROST (USP MONOGRAPH)', 'LATANOPROST [USP MONOGRAPH]', '155551-81-8', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl)-, 1-methylethyl ester', 'propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', 'SMR000466354', 'Xalatan (TN)', 'Nova-21027', 'Latanoprost [USAN:INN:BAN]', 'Latanoprost PF', 'isopropyl (z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(3r)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoate', 'PhXA34 [as 15(R,S)-isomer]', 'propan-2-yl (5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoate', 'AR-202', 'L-PPDS', 'LATANOPROST [MI]', 'LATANOPROST [INN]', 'LATANOPROST [JAN]', 'LATANOPROST [USAN]', 'UNII-8S5FB3XXG8', 'LATANOPROST [VANDF]', 'CHEMBL1051', 'SCHEMBL24698', 'LATANOPROST [WHO-DD]', 'MLS000759468', 'MLS001424106', 'Latanoprost (JAN/USP/INN)', 'GTPL1961', 'DTXCID9021057', 'LATANOPROST [ORANGE BOOK]', 'S01EE01', 'HMS2051H11', 'HMS2089J17', 'HMS3715N22', 'AMY30089', 'EX-A1770', 'HY-B0577', 'BDBM50240648', 's4709', 'AKOS024458331', 'CCG-100946', 'DB00654', 'NC00196', 'Latanoprost Ophthalmic Solution 0.005%', 'NCGC00246969-01', 'NCGC00246969-06', 'AS-75099', 'Isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinor-prost-5-en-1-oate', 'L0262', 'D00356', 'AB00640005-04', 'AB00640005-06', 'A806039', 'EN300-21692769', 'Q634959', 'SR-01000759428', 'J-005764', 'SR-01000759428-4', 'Latanoprost, United States Pharmacopeia (USP) Reference Standard', 'Tris(2,4-dimethylphenyl)phosphine-5,5\',5""""""""-trisulfonic acid trisodium salt', ""(1R,2R,3R,5S,3''R)-7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-pentyl)-cyclopentyl]-hept-5-enoic acid isopropyl ester"", '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl)-, 1-methylethyl ester, (1R-(1-alpha(Z),2-beta(R*),3-alpha,5-alpha))-', '5-HEPTENOIC ACID, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-5-PHENYLPENTYL)CYCLOPENTYL)-1-METHYLETHYL ESTER, (1R-(1.ALPHA.(Z),2.BETA.(R*),3.ALPHA.,5.ALPHA.))-', 'Isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinor-prost-5-en-1-oate;Xalatan', 'Isopropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(3R)-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoate', '(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptanoic acid 1-methylethyl ester', 'latanoprost', 'Latanoprost', '130209-82-4']"	432.287574	4.131690000000005	positive	mcebio	pluskal_mce_1D2_J14_id
ADXGZQRJIYRSGK-JTQLQIEISA-N	ADXGZQRJIYRSGK	NC(Cc1ccccc1)c1nccs1	N[C@@H](Cc1ccccc1)c1nccs1	(S)-2-phenyl-1-(thiazol-2-yl)ethanamine	['(S)-2-phenyl-1-(thiazol-2-yl)ethanamine', '130199-65-4', '(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine', '(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethan-1-amine', '2-Thiazolemethanamine, alpha-(phenylmethyl)-, (alphaS)-', 'SCHEMBL4379883', 'ADXGZQRJIYRSGK-JTQLQIEISA-N', 'AMY30915', 'CS-M2593', 'AKOS032961011', 'CS-14786', '(S)-2-phenyl-1-(thiazol-2-yl)ethan-1-amine', 'C12754', 'EN300-5274533', '(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethylamine', 'A888780', 'Q27454209', '(S)-Dolaphenine', '135383-60-7', '(S)-Dolaphenine (hydrochloride)', '(S)-Dolaphenine hydrochloride', '(S)-2-phenyl-1-(thiazol-2-yl)ethanaMine hydrochloride', '(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine;hydrochloride', '(S)-Dolaphenine HCl', '(S)-Dolapheninehydrochloride', 'SCHEMBL22691669', 'AMY37555', 'CS-M3000', '(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine, hydrochloride salt', 'HY-78828A', 'MFCD11841121', 'AS-77598', 'D82978', '(S)-2-phenyl-1-(thiazol-2-yl)ethanamine', '(S)-Dolaphenine (hydrochloride)', '135383-60-7']	204.072119	2.27618	positive	mcebio	pluskal_mce_1D2_J15_id
PWLXJBSAUKKGCM-IGORNWKESA-N	PWLXJBSAUKKGCM	S=C(S)OC1CC2CC1C1CCCC21	S=C(S)O[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21	1096687-52-3	['1096687-52-3', 'SPK-601', 'LMV-601', 'UNII-9K6IDM1E83', '9K6IDM1E83', 'D609, c-exo-o-exo-(S)-', 'LMV-601 [MI]', 'D609, c-exo-o-exo-(-)-', 'ORL3IIA7RB', 'D609, c-exo-o-exo-', 'Carbonodithioic acid, O-((3aR,4R,5S,7R,7aR)-octahydro-4,7-methano-1H-inden-5-yl) ester, potassium salt (1:1)', 'potassium;[(1R,2R,6R,7R,8S)-8-tricyclo[5.2.1.02,6]decanyl]oxymethanedithioate', '473281-59-3', 'Carbonodithioic acid, O-((3aR,4R,5S,7R,7aR)-octahydro-4,7-methano-1H-inden-5-yl) ester, potassium salt, rel-', 'CS-0333', 'UNII-ORL3IIA7RB', 'WTB68752', 'NCGC00390751-02', 'HY-70083', 'F83683', 'Dithiocarbonic acid O-[(3aalpha,7aalpha)-octahydro-4beta,7beta-methano-1H-indene-5beta-yl]S-potassium salt', '1096687-52-3', 'SPK-601', '1096687-52-3']	228.064257	3.042400000000001	missing	mcebio	pluskal_mce_1D2_J15_id
SESFRYSPDFLNCH-UHFFFAOYSA-N	SESFRYSPDFLNCH	O=C(OCc1ccccc1)c1ccccc1	O=C(OCc1ccccc1)c1ccccc1	BENZYL BENZOATE	['BENZYL BENZOATE', '120-51-4', 'Ascabiol', 'Benylate', 'Benzoic acid benzyl ester', 'Benzoic acid, phenylmethyl ester', 'Novoscabin', 'Scabiozon', 'Scabitox', 'Benzoic acid, benzyl ester', 'Scobenol', 'Phenylmethyl benzoate', 'Ascabin', 'Scabagen', 'Benzyl phenylformate', 'Benzylets', 'Colebenz', 'Peruscabin', 'Scabanca', 'Scabide', 'Vanzoate', 'Benzyl benzenecarboxylate', 'benzylbenzoate', 'Antiscabiosum', 'Venzonate', 'Benzylis benzoas', 'Peruscabina', 'Benzylbenzenecarboxylate', 'Benzyl alcohol benzoic ester', 'Benzylum benzoicum', 'BENZYL-D5 BENZOATE', 'Benzoesaeurebenzylester', 'FEMA Number 2138', 'Benzyl benzoate (natural)', 'Benzylester kyseliny benzoove', 'NSC 8081', 'BENZOIC ACID PHENYLMETHYLESTER', 'Acarobenzyl', 'FEMA No. 2138', 'Benzevan', 'HSDB 208', 'NSC-8081', '347840-01-1', 'EINECS 204-402-9', 'EPA Pesticide Chemical Code 009501', 'UNII-N863NB338G', 'BRN 2049280', 'DTXSID8029153', 'CHEBI:41237', 'AI3-00523', 'N863NB338G', 'Benzyl benzoate [USP:JAN]', 'CHEMBL1239', 'BENZYLOXY PHENYL KETONE', 'DTXCID809153', 'EC 204-402-9', '4-09-00-00307 (Beilstein Handbook Reference)', 'MFCD00003075', 'NCGC00094981-03', 'Benzyl benzoate (USP:JAN)', 'BENZYL BENZOATE (II)', 'BENZYL BENZOATE [II]', 'BENZYL BENZOATE (MART.)', 'BENZYL BENZOATE [MART.]', 'Caswell No. 082', 'BENZYL BENZOATE (USP-RS)', 'BENZYL BENZOATE [USP-RS]', 'Acarosan', 'Venzoate', 'Benzyl benzoate, analytical standard', 'BENZYL BENZOATE (EP IMPURITY)', 'BENZYL BENZOATE [EP IMPURITY]', 'BENZYL BENZOATE (EP MONOGRAPH)', 'BENZYL BENZOATE (USP IMPURITY)', 'BENZYL BENZOATE [EP MONOGRAPH]', 'BENZYL BENZOATE [USP IMPURITY]', 'BENZYL BENZOATE (USP MONOGRAPH)', 'BENZYL BENZOATE [USP MONOGRAPH]', 'Benzoate de benzyle', 'BZM', 'CAS-120-51-4', 'SMR000471875', 'Benzylester kyseliny benzoove [Czech]', 'Bengal', 'benzyl-benzoate', 'Benzyl benzoat', '1dzm', 'Benylate (TN)', 'Benzoesaurebenzylester', 'Spectrum_001240', 'Benzoic acid-benzyl ester', 'Spectrum2_000532', 'Spectrum3_001757', 'Spectrum4_000773', 'Spectrum5_001128', 'WLN: RVO1R', 'Benzyl benzoate, >=99%', 'SCHEMBL3038', 'BENZYL BENZOATE [MI]', 'BSPBio_003494', 'KBioGR_001186', 'KBioSS_001720', 'MLS001066412', 'MLS001336003', 'MLS001336004', 'BENZYL BENZOATE [FCC]', 'BENZYL BENZOATE [JAN]', 'DivK1c_000204', 'SPECTRUM1503002', 'SPBio_000543', 'Benzyl benzoate (JP17/USP)', 'BENZYL BENZOATE [FHFI]', 'BENZYL BENZOATE [HSDB]', 'BENZYL BENZOATE [INCI]', 'BENZOIC ACID,BENZYL ESTER', 'HMS500K06', 'KBio1_000204', 'KBio2_001720', 'KBio2_004288', 'KBio2_006856', 'KBio3_002714', 'BENZYL BENZOATE [WHO-DD]', 'BENZYL BENZOATE [WHO-IP]', 'NSC8081', 'NINDS_000204', 'HMS1921P16', 'HMS2092F20', 'HMS2269D24', 'Pharmakon1600-01503002', 'HY-B0935', 'Tox21_111372', 'Tox21_201337', 'Tox21_303418', 'BDBM50134035', 'CCG-39578', 'NSC758204', 's4599', 'BENZYL BENZOATE [ORANGE BOOK]', 'AKOS003495939', 'Benzyl benzoate, >=99%, FCC, FG', 'Tox21_111372_1', 'DB00676', 'NSC-758204', 'BENZYLIS BENZOAS [WHO-IP LATIN]', 'IDI1_000204', 'Benzyl benzoate, for synthesis, 99.0%', 'NCGC00094981-01', 'NCGC00094981-02', 'NCGC00094981-04', 'NCGC00094981-05', 'NCGC00094981-07', 'NCGC00257502-01', 'NCGC00258889-01', 'AC-17033', 'LS-14279', 'SBI-0051748.P002', 'B0064', 'FT-0622708', 'inverted exclamation markY99%, refined grade', 'NS00006239', 'Benzyl benzoate, natural, >=99%, FCC, FG', 'Benzyl benzoate, ReagentPlus(R), >=99.0%', 'Benzyl benzoate, SAJ first grade, >=98.0%', 'Benzyl benzoate, tested according to Ph.Eur.', 'A19449', 'Benzyl benzoate, SAJ special grade, >=99.0%', 'D01138', 'AB00052298_07', 'Benzyl benzoate, Vetec(TM) reagent grade, 98%', 'EN300-7323193', 'Benzyl benzoate, meets USP testing specifications', 'Q413755', 'SR-01000763773', 'Benzoic acid-benzyl ester 5000 microg/mL in Hexane', 'Q-200696', 'SR-01000763773-2', 'BRD-K52072429-001-06-1', 'Z19825582', 'Benzoic acid-benzyl ester 100 microg/mL in Acetonitrile', 'Benzoic acid benzyl ester; Benzoic acid phenylmethyl ester', 'Benzyl benzoate, certified reference material, TraceCERT(R)', 'Benzyl benzoate, United States Pharmacopeia (USP) Reference Standard', 'Benzyl benzoate, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H', 'benzylbenzoat', 'benzoic acid benzyl', 'BENZYL BENZOATE BP98', 'STL183088', 'DB-041563', 'A14577', 'BENZYL BENZOATE', 'Benzyl benzoate', '120-51-4']	212.08373	2.9341800000000013	missing	mcebio	pluskal_mce_1D2_J15_id
KTHVBAZBLKXIHZ-UHFFFAOYSA-N	KTHVBAZBLKXIHZ	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	piperidolate	['piperidolate', '82-98-4', '1-Ethylpiperidin-3-yl 2,2-diphenylacetate', 'Dactil', '1-Ethyl-3-piperidyl diphenylacetate', 'N-Ethyl-3-piperidyl diphenylacetate', 'JB 305', 'Diphenylacetic acid, 1-ethyl-3-piperidyl ester', '3-Piperidinol, 1-ethyl-, diphenylacetate (ester)', '1087 A.N.', 'ACETIC ACID, DIPHENYL-, 1-ETHYL-3-PIPERIDYL ESTER', 'RJO31255V9', 'JB-305', 'Piperidolate (INN)', '1087-A.N.', 'Benzeneacetic acid, .alpha.-phenyl-, 1-ethyl-3-piperidinyl ester', 'PIPERIDOLATE [INN]', 'Piperidolato', 'Piperidolatum', 'Piperidolate [INN:BAN]', 'Piperidolatum [INN-Latin]', 'Piperidolato [INN-Spanish]', 'AN 1087', 'EINECS 201-449-7', 'BRN 0031110', 'UNII-RJO31255V9', '(1-ethylpiperidin-3-yl) 2,2-diphenylacetate', 'Spectrum_001383', 'Benzeneacetic acid, alpha-phenyl-, 1-ethyl-3-piperidinyl ester', 'Prestwick0_001055', 'Prestwick1_001055', 'Prestwick2_001055', 'Prestwick3_001055', 'Spectrum2_001073', 'Spectrum3_001524', 'Spectrum4_000737', 'Spectrum5_001067', 'PIPERIDOLATE [MI]', 'BSPBio_001010', 'BSPBio_002908', 'KBioGR_001034', 'KBioSS_001863', 'DivK1c_000112', 'PIPERIDOLATE [WHO-DD]', 'SCHEMBL249131', 'SPBio_001086', 'SPBio_002935', 'BPBio1_001112', 'CHEMBL1623992', 'DTXSID7048164', 'BDBM82378', 'CHEBI:91986', 'HY-B0962A', 'KBio1_000112', 'KBio2_001863', 'KBio2_004431', 'KBio2_006999', 'KBio3_002408', 'KTHVBAZBLKXIHZ-UHFFFAOYSA-N', 'NINDS_000112', 'BCP31766', 'EX-A3194', 'NSC_4839', 'MFCD00242588', 'AKOS016013077', 'CS-4447', 'DB13351', 'CAS_82-98-4', 'IDI1_000112', '1-Ethyl-3-piperidinyl diphenylacetate #', 'NCGC00178395-01', 'NCGC00178395-02', '3-Piperidinol, 1-ethyl-, diphenylacetate', 'AC-35671', 'MS-24807', 'SBI-0051738.P002', '(1-ethyl-3-piperidyl) 2,2-diphenylacetate', 'AB00053633', 'NS00001521', 'D08382', 'AB00053633_07', 'L001277', 'Q7197354', 'BRD-A97479839-003-05-9', 'BRD-A97479839-003-08-3', '2,2-diphenylacetic acid (1-ethyl-3-piperidinyl) ester', '1087 A.N.; BRN 0031110; Dactil; JB 305; Piperidolatum', 'Benzeneacetic acid,.alpha.-phenyl-, 1-ethyl-3-piperidinyl ester', '129-77-1', 'Piperidolate (hydrochloride)', 'Piperidolate hydrochloride', 'Crapinon', 'Piperidolate HCl', 'Edelel hydrochloride', 'Dactil hydrochloride', '1-Ethyl-3-piperidyl diphenylacetate hydrochloride', 'Piperidolate hydrochloride [JAN]', 'N-Ethyl-3-piperidyl diphenylacetate hydrochloride', '57UA660ILV', 'DTXSID6045292', 'NSC-4349', 'DTXCID4025292', 'Piperidolate hydrochloride (JAN)', '(1-ethylpiperidin-3-yl) 2,2-diphenylacetate;hydrochloride', 'NSC 4349', 'EINECS 204-964-5', 'UNII-57UA660ILV', 'AI3-24445', 'SR-05000001603', 'Dactil (TN)', 'Piperidolate hydrochloride [USP:JAN]', '3-Piperidinol, 1-ethyl-, diphenylacetate, hydrochloride', 'Diphenylacetic acid, 1-ethyl-3-piperidyl ester hydrochloride', 'Piperidilate hydrochloride', 'NCGC00016390-01', 'CAS-129-77-1', 'MLS002154130', 'SCHEMBL437741', 'SPECTRUM1502197', 'PIPERIDOLATEHYDROCHLORIDE', '1-Ethylpiperidin-3-yl 2,2-diphenylacetate hydrochloride', 'CHEMBL1511957', 'CHEBI:32007', 'NSC4349', 'Diphenylacetic acid, hydrochloride', 'HMS1571C12', 'HMS1921L16', 'Pharmakon1600-01502197', 'BCP29729', 'EX-A3770', 'HY-B0962', 'Tox21_110415', 'CCG-39269', 'J.b. 305', 'NSC758193', 'ACETIC ACID, DIPHENYL-, 1-ETHYL-3-PIPERIDYL ESTER, HYDROCHLORIDE', 'Benzeneacetic acid, alpha-phenyl-, 1-ethyl-3-piperidinyl ester, hydrochloride', 'Tox21_110415_1', 'CS-4446', 'NSC-758193', 'PIPERIDOLATE HYDROCHLORIDE [MI]', 'NCGC00094968-01', 'NCGC00094968-02', 'NCGC00178395-04', 'MS-25678', 'PIPERIDOLATE HYDROCHLORIDE [MART.]', 'SMR001233437', 'WLN: T6NTJ A2 COVYR & R & GH', 'PIPERIDOLATE HYDROCHLORIDE [WHO-DD]', 'FT-0757625', 'D01165', 'F85203', '3-Piperidinol 1-ethyl- diphenylacetate hydrochloride', 'SR-05000001603-3', 'Acetic acid, 1-ethyl-3-piperidyl ester hydrochloride', 'Acetic acid, 1-ethyl-3-piperidyl ester, hydrochloride', 'Q27261526', 'Acetic acid, diphenyl-, 1-ethyl-3-piperidyl ester hydrochloride', '3-PIPERIDINOL, 1-ETHYL-, DIPHENYLACETATE (ESTER), HYDROCHLORIDE', 'Benzeneacetic acid, .alpha.-phenyl-, 1-ethyl-3-piperidinyl ester, hydrochloride', '8055-12-7', 'BENZENEACETIC ACID, .ALPHA.-PHENYL-, 1-ETHYL-3-PIPERIDINYL ESTER, HYDROCHLORIDE (1:1)', 'piperidolate', 'Piperidolate (hydrochloride)', '129-77-1']	323.188529	3.736580000000002	positive	mcebio	pluskal_mce_1D2_J15_id
WSYVIAQNTFPTBI-UHFFFAOYSA-N	WSYVIAQNTFPTBI	CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC	CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC	Moguisteine	['Moguisteine', '119637-67-1', 'BBR-2173', 'Moguisteine [INN]', 'ethyl 3-(2-((2-methoxyphenoxy)methyl)thiazolidin-3-yl)-3-oxopropanoate', 'NSC-759829', '6Y556547YY', '3-Thiazolidinepropanoic acid, 2-[(2-methoxyphenoxy)methyl]-beta-oxo-, ethyl ester', 'ETHYL 3-[2-(2-METHOXYPHENOXYMETHYL)-1,3-THIAZOLIDIN-3-YL]-3-OXOPROPANOATE', 'Moguisteina', 'Moguisteinum', 'ethyl 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanoate', 'Moguisteinum [INN-Latin]', 'Moguisteina [INN-Spanish]', 'UNII-6Y556547YY', 'Ethyl 3-{2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl}-3-oxopropanoate', 'Ethyl 2-((2-methoxyphenoxy)methyl)-beta-oxo-3-thiazolidinepropanoate (+-)-', 'R,S(+-)-2-(2-Methoxyphenoxy)-methyl-3-ethoxycarbonylacetyl-1,3-thiazolidine', '3-Thiazolidinepropanoic acid, 2-((2-methoxyphenoxy)methyl)-beta-oxo-, ethyl ester, (+-)-', 'MOGUISTEINE [MART.]', 'Oprea1_020741', 'MLS006010420', 'SCHEMBL358534', 'CHEMBL146980', 'BBR2173', 'DTXSID00869634', 'HMS3264I22', 'HMS3651H22', 'Pharmakon1600-01502311', 'BCP05219', 'HY-B0505', 'MFCD00866839', 'NSC759829', 's3104', 'AKOS015843415', 'Ethyl (+-)-2-((o-methoxyphenoxy)methyl)-beta-oxo-3-thiazolidinepropionate', 'AC-4727', 'BCP9000958', 'CCG-213816', 'KS-5161', 'NSC 759829', '121GE004', 'SMR002529585', 'M3305', 'NS00126448', 'SW219622-1', '2-(2-Methoxyphenoxy)methyl-1,3-thiazolidine', 'C71662', 'AB01563359_01', 'AB01563359_02', 'A804330', 'SR-01000944248', 'J-004167', 'SR-01000944248-1', 'BRD-A87673115-001-01-7', 'Q27265705', 'BBR2173;ethyl 3-[2-[(2-methoxyphenoxy)methyl]thiazolidin-3-yl]-3-oxo-propanoate', 'ETHYL (+/-)-2-((O-METHOXYPHENOXY)METHYL)-.BETA.-OXO-3-THIAZOLIDINEPROPIONATE', 'FT-0656011', 'BBR2173;BBR 2173;BBR-2173', 'Moguisteine', 'Moguisteine', '119637-67-1']	339.114044	1.00388	positive	mcebio	pluskal_mce_1D2_J15_id
MEZZCSHVIGVWFI-UHFFFAOYSA-N	MEZZCSHVIGVWFI	COc1cc(O)c(C(=O)c2ccccc2O)cc1	COc1cc(O)c(C(=O)c2ccccc2O)cc1	dioxybenzone	"['dioxybenzone', '131-53-3', ""2,2'-DIHYDROXY-4-METHOXYBENZOPHENONE"", 'Benzophenone-8', 'Dioxybenzon', 'Advastab 47', 'Spectra-sorb UV 24', 'Cyasorb UV 24', '(2-Hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)methanone', 'Methanone, (2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-', 'Cyasorb UV 24 Light Absorber', 'UF 2', 'UV 24', 'NSC-56769', '(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone', ""Benzophenone, 2,2'-dihydroxy-4-methoxy-"", 'Benzophenone-8;UV-24', '2-(2-hydroxybenzoyl)-5-methoxyphenol', 'DTXSID3022403', 'CHEBI:34208', 'B762XZ551X', 'NSC56769', '(2-hydroxy-4-methoxy-phenyl)-(2-hydroxyphenyl)methanone', ""2,2'-dihydroxy-4-methoxy benzophenone"", ""2,2'-dihydroxy-4-methoxy-benzophenone"", 'NCGC00016393-01', 'Dioxibenzonum', 'CAS-131-53-3', '2,2 inverted exclamation marka-Dihydroxy-4-methoxybenzophenone', 'DTXCID202403', 'Dioxibenzona', 'Dioxybenzonum', 'Dioxybenzonum [INN-Latin]', 'Dioxibenzona [INN-Spanish]', 'CCRIS 6231', 'SR-05000001610', 'EINECS 205-026-8', 'NSC 56769', 'BRN 2055461', 'UNII-B762XZ551X', 'AI3-25363', 'Dioxybenzone [USAN:USP:INN]', ""2-2'-Dihydroxy-4-methoxybenzophenone"", 'Spectro-sorb UV 24', 'Spectra-Sorb UV-24', 'Spectrum_000978', 'Prestwick0_000898', 'Prestwick1_000898', 'Prestwick2_000898', 'Prestwick3_000898', 'Spectrum2_001032', 'Spectrum3_000399', 'Spectrum4_000519', 'Spectrum5_000913', 'Dioxybenzone (USP/INN)', 'DIOXYBENZONE [MI]', 'DIOXYBENZONE [INN]', 'DIOXYBENZONE [USAN]', 'DIOXYBENZONE [VANDF]', 'SCHEMBL15894', 'BSPBio_000716', 'BSPBio_002217', 'DIOXYBENZONE [MART.]', 'KBioGR_001097', 'KBioSS_001458', 'MLS002154056', 'BIDD:ER0352', 'DIOXYBENZONE [USP-RS]', 'DIOXYBENZONE [WHO-DD]', 'SPECTRUM1500255', 'SPBio_001243', 'SPBio_002925', 'BENZOPHENONE-8 [INCI]', 'BPBio1_000788', 'CHEMBL1326877', 'Dioxybenzone, analytical standard', 'HSDB 8474', 'KBio2_001458', 'KBio2_004026', 'KBio2_006594', 'KBio3_001437', 'component of Solaquin (Salt/Mix)', 'AM720', 'HMS1570D18', 'HMS1920I04', 'HMS2091O12', 'HMS2097D18', 'HMS2235J06', 'HMS3371G16', 'HMS3714D18', 'Pharmakon1600-01500255', ""2,2'-dihydroxy-methoxybenzophenone"", 'HY-B0966', 'DIOXYBENZONE [USP MONOGRAPH]', 'Tox21_110417', 'Tox21_200993', 'CCG-40196', 'MFCD00002218', 'NSC756742', 's4607', 'AKOS015856203', ""Benzophenone,2'-dihydroxy-4-methoxy-"", 'Tox21_110417_1', ""2,2'-dihydroxy-4-methoxybenzo-phenone"", ""2,2\\'-Dihydroxy-4-methoxybenzophenone"", 'CS-4451', 'DB11221', 'KS-5318', 'NSC-756742', 'NCGC00016393-02', 'NCGC00016393-03', 'NCGC00016393-04', 'NCGC00016393-07', 'NCGC00094657-01', 'NCGC00094657-02', 'NCGC00258546-01', '2,2a(2)-Dihydroxy-4-methoxybenzophenone', 'SMR001233373', 'SBI-0051353.P003', ""2,2'-Dihydroxy-4-methoxybenzophenone, 98%"", 'AB00051973', 'D0586', 'NS00005730', 'D03853', 'D89684', 'AB00051973_08', 'EN300-7377478', 'A806277', 'J-506801', 'Q2533641', 'SR-05000001610-1', 'SR-05000001610-3', 'W-108331', 'BRD-K22193694-001-05-2', 'BRD-K22193694-001-08-6', 'S4607 2,2 inverted exclamation marka-Dihydroxy-4-methoxyb', 'Dioxybenzone, United States Pharmacopeia (USP) Reference Standard', 'UV-24', 'FT-0609243', 'Benzophenone-8; UV-24', 'dioxybenzone', 'Dioxybenzone', '131-53-3']"	244.073559	0.8407499999999999	missing	mcebio	pluskal_mce_1D2_J15_id
FTLDJPRFCGDUFH-UHFFFAOYSA-N	FTLDJPRFCGDUFH	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1	Oxethazaine	"['Oxethazaine', 'Oxetacaine', '126-27-2', 'Oxethacaine', 'Mucaine', 'Oxaethacainum', 'Betalgil', 'Strocain', 'Oxetacaine [INN]', 'Wy-806', ""Acetamide, 2,2'-((2-hydroxyethyl)imino)bis(N-(1,1-dimethyl-2-phenylethyl)-N-methyl-"", ""Acetamide, 2,2'-[(2-hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methyl-"", 'NSC-758444', 'CHEMBL127592', 'IP8QT76V17', 'DTXSID0025818', 'CHEBI:31947', 'Oxetacaine (INN)', ""2,2'-((2-Hydroxyethyl)imino)bis(N-(1,1-dimethyl-2-phenylethyl)-N-methylacetamide)"", '2-[2-hydroxyethyl-[2-[methyl-(2-methyl-1-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide', 'NCGC00016382-01', 'CAS-126-27-2', 'DTXCID605818', 'Oxethacaina [Italian]', 'Milzine', 'Oxetacainum [INN-Latin]', 'Oxetacaina [INN-Spanish]', 'CCRIS 4692', 'SR-05000001851', 'EINECS 204-780-5', 'FH 099', 'WY 806', 'Oxethazaine [USAN:JAN]', 'BRN 2404063', 'UNII-IP8QT76V17', 'Prestwick_767', 'Spectrum_001657', '2-Di(N-methyl-N-phenyl-tert-butyl-carbamoylmethyl)aminoethanol', 'OXETHAZAINE [MI]', 'Prestwick0_000058', 'Prestwick1_000058', 'Prestwick2_000058', 'Prestwick3_000058', 'Spectrum2_001987', 'Spectrum3_001751', 'Spectrum4_000202', 'Spectrum5_001269', 'OXETHAZAINE [JAN]', 'N,N-Bis(N-methyl-N-phenyl-tert-butylacetamido)-beta-hydroxyethylamine', 'OXETHAZAINE [USAN]', 'cid_4621', 'OXETACAINE [MART.]', ""2,2'-((2-Hydroxyethyl)imino)bis(N-(alpha,alpha-dimethylphenethyl)-N-methylacetamide)"", 'OXETACAINE [WHO-DD]', 'Oxethazaine (JP17/USAN)', 'SCHEMBL24489', 'BSPBio_000215', 'BSPBio_003482', 'KBioGR_000803', 'KBioSS_002137', '4-12-00-02822 (Beilstein Handbook Reference)', 'MLS002154188', 'DivK1c_000715', 'SPECTRUM1503279', 'SPBio_002136', 'SPBio_002173', 'BPBio1_000237', 'Oxethazaine, analytical standard', 'HMS502D17', 'KBio1_000715', 'KBio2_002137', 'KBio2_004705', 'KBio2_007273', 'KBio3_002702', 'FTLDJPRFCGDUFH-UHFFFAOYSA-N', 'NINDS_000715', 'HMS1568K17', 'HMS1922A04', 'HMS2093C15', 'HMS2095K17', 'HMS2236A03', 'HMS3370M13', 'HMS3712K17', 'HMS3885P21', 'Pharmakon1600-01503279', 'BCP07626', 'HY-B0955', 'Tox21_110407', 'BDBM50017672', 'CCG-39525', 'NSC758444', 'AKOS024284189', 'Tox21_110407_1', 'CS-4432', 'DB12532', 'NSC 758444', ""Acetamide, 2,2'-((2-hydroxyethyl)imino)bis(N-(alpha,alpha-dimethylphenethyl)-N-methyl-"", 'IDI1_000715', 'NCGC00016382-02', 'NCGC00016382-03', 'NCGC00016382-04', 'NCGC00016382-07', 'NCGC00016382-09', 'NCGC00095039-01', 'NCGC00095039-02', 'NCGC00095039-03', '1ST10514', 'MS-28631', 'N-(1,1-dimethyl-2-phenyl-ethyl)-2-[[2-[(1,1-dimethyl-2-phenyl-ethyl)-methyl-amino]-2-oxo-ethyl]-(2-hydroxyethyl)amino]-N-methyl-acetamide', 'SMR001233479', 'SBI-0051816.P002', 'AB00052348', 'FT-0603332', 'NS00010381', 'SW196906-3', 'D01152', 'AB00052348_08', 'AB00052348_09', 'EN300-26506802', 'J-005353', 'Q2412605', 'SR-05000001851-1', 'SR-05000001851-3', 'BRD-K56940463-001-05-4', 'BRD-K56940463-001-08-8', '2-Hydroxyethyliminobis(N-[alpha,alpha-dimethylphenethyl]-N-methylacetamide)', ""2,2'-(2-hydroxyethylazanediyl)bis(N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide)"", ""2,2'-((2-HYDROXYETHYL)IMINO)BIS(N-(.ALPHA.,.ALPHA.-DIMETHYLPHENETHYL)-N-METHYLACETAMIDE)"", '2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide', 'N-(1,1-Dimethyl-2-phenyl-ethyl)-2-[{[(1,1-dimethyl-2-phenyl-ethyl)-methyl-carbamoyl]-methyl}-(2-hydroxy-ethyl)-amino]-N-methyl-acetamide', 'oxethazine', 'DB-041818', 'Oxethazaine', 'Oxethazaine', '126-27-2']"	467.314792	3.1306800000000017	positive	mcebio	pluskal_mce_1D2_J15_id
ZVXBAHLOGZCFTP-UHFFFAOYSA-N	ZVXBAHLOGZCFTP	CCOC(=O)COc1cc2c(cc1)c(=O)cc(-c1ccccc1)o2	CCOC(=O)COc1cc2c(cc1)c(=O)cc(-c1ccccc1)o2	Efloxate	['Efloxate', '119-41-5', 'Angorlisin', 'NSC-758891', 'CZU6V3902K', 'Flacethyle', 'Corosanin', 'DTXSID3048736', 'Oxiflavil', 'Oxyflavil', 'Recordil', 'Coril', 'ethyl 2-((4-oxo-2-phenyl-4H-chromen-7-yl)oxy)acetate', 'NCGC00182622-01', 'NCGC00182622-02', 'Domucor', 'Efloxatum', 'Ethyl-((4-oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy) acetate', 'Dilatan kore', 'Eflossato [DCIT]', 'DTXCID0028662', 'Ethyl 7-hydroxyflavone', 'Eflossato', 'Efloxate [INN:JAN]', 'Efloxato', 'Ethyl 7-flavonoxyacetate', 'Efloxato [INN-Spanish]', 'Ethyl flavone-7-oxyacetate', 'Flavone-7-ethyl-oxyacetate', 'Ethyl flavon-7-yloxyacetate', 'CAS-119-41-5', '7-Flavone ethyl hydroxyacetate', 'CCRIS 5253', 'RE 1-0185', '7-Flavonoxyacetic acid ethyl ester', '7-alpha-(Acetoxyethane)-oxyflavone', 'EINECS 204-321-9', 'ethyl 2-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate', 'REC 1-0185', 'BRN 0313027', 'UNII-CZU6V3902K', 'Efloxate (JAN/INN)', 'EFLOXATE [INN]', 'EFLOXATE [JAN]', 'EFLOXATE [MI]', 'Maybridge3_003026', '((4-Oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy)acetic acid ethyl ester', 'EFLOXATE [MART.]', 'EFLOXATE [WHO-DD]', 'ethyl 2-(4-oxo-2-phenylchromen-7-yl)oxyacetate', 'Oprea1_663744', '4-18-00-00695 (Beilstein Handbook Reference)', 'MLS000859001', 'SCHEMBL309159', 'CHEMBL1349073', 'CHEBI:31531', 'ZVXBAHLOGZCFTP-UHFFFAOYSA-N', 'HMS1439J12', 'HMS2787P19', 'HMS3264O09', 'Pharmakon1600-01504518', 'HY-B0930', 'Tox21_113177', 'Tox21_113178', 'NSC758891', 'AKOS030526077', 'CCG-213948', 'CS-4399', 'DB13333', 'NSC 758891', 'ACETIC ACID, ((4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL)OXY)-, ETHYL ESTER', 'IDI1_014413', 'NCGC00182622-03', 'MS-24824', 'SMR000459180', 'SBI-0207066.P001', 'NS00001790', 'D01135', 'F85196', 'AB00643675_07', 'Q962269', 'SR-01000760674', 'SR-01000760674-2', 'BRD-K55166090-001-03-3', 'BRD-K55166090-001-07-4', 'Efloxate', 'Efloxate', '119-41-5']	324.099774	3.030940000000002	missing	mcebio	pluskal_mce_1D2_J15_id
HYYBABOKPJLUIN-UHFFFAOYSA-N	HYYBABOKPJLUIN	Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1	Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1	mefenamic acid	"['mefenamic acid', '61-68-7', 'Ponstel', '2-[(2,3-dimethylphenyl)amino]benzoic acid', 'Mephenamic acid', '2-((2,3-Dimethylphenyl)amino)benzoic acid', 'Mephenaminic acid', 'Ponstan', 'Methenamic acid', 'Parkemed', 'Vialidon', 'Bonabol', 'Coslan', 'Lysalgo', 'Mefacit', 'Ponalar', 'Tanston', 'Bafameritin-M', 'Tamany Bonsan', 'Mefenaminsaeure', 'Mefenamate', 'Acide mefenamique', 'Namphen', 'Ponstan forte', 'Bafhameritin-M', 'Ponstil', 'Ponstyl', 'Pontal', 'Mefanamic acid', 'N-2,3-Xylylanthranilic acid', 'CN-35355', 'Mefenaminic Acid', 'Mefedolo', 'Mefenacid', 'Mycasaal', 'HL 1', 'Rolan', 'INF-3355', 'Acido mefenamico', 'Acidum mefenamicum', 'INF 3355', 'N-(2,3-Xylyl)anthranilic acid', 'CI-473', '2-(2,3-Dimethylanilino)benzoic acid', 'N-(2,3-Xylyl)-2-aminobenzoic acid', 'AGN-1255', 'N-(2,3-Dimethylphenyl)anthranilic acid', 'Ac. mefenamico', 'CL 473', 'Gardan', 'Anthranilic acid, N-2,3-xylyl-', '2-(2,3-dimethylphenylamino)benzoic acid', 'CN 35355', 'NSC 94437', 'Acide mefenamique [INN-French]', 'Acido mefenamico [INN-Spanish]', 'Acidum mefenamicum [INN-Latin]', 'Benzoic acid, 2-[(2,3-dimethylphenyl)amino]-', 'HSDB 3115', 'EINECS 200-513-1', 'MFCD00051721', 'NSC-94437', 'Benzoic acid, 2-((2,3-dimethylphenyl)amino)-', ""2-Diphenylaminecarboxylic acid, 2',3'-dimethyl-"", 'BRN 2216243', 'CHEBI:6717', 'DTXSID5023243', 'UNII-367589PJ2C', 'M01AG01', 'Benzoic acid, 2-(2,3-dimethylphenyl)amino-', 'NSC94437', 'Anthranilic acid, N-(2,3-xylyl)-', 'CI 473', 'CHEMBL686', '367589PJ2C', 'J2.344B', 'MLS000069709', 'DTXCID103243', 'CAS-61-68-7', '2-(2,3-dimethylphenyl)aminobenzoic acid', 'NCGC00016278-07', 'SMR000058188', 'Mefenamic acid [USAN:USP:INN:BAN:JAN]', 'Mefenaminsaeure [German]', 'Ac. mefenamico [Italian]', 'in-M', 'Acide mefenamique [French]', 'MEFENAMIC ACID (MART.)', 'MEFENAMIC ACID [MART.]', 'Acide mefenamique (INN-French)', 'Acido mefenamico (INN-Spanish)', 'Acidum mefenamicum (INN-Latin)', 'MEFENAMIC ACID (USP-RS)', 'MEFENAMIC ACID [USP-RS]', 'MEFENAMIC ACID (EP MONOGRAPH)', 'MEFENAMIC ACID [EP MONOGRAPH]', 'MEFENAMIC ACID (USP MONOGRAPH)', 'MEFENAMIC ACID [USP MONOGRAPH]', 'Mefenamic acid (USAN:USP:INN:BAN:JAN)', '2-(2,3-Xylidino)benzoic Acid', 'SR-01000000216', 'Mefenaminsaure', 'mefenamic-acid', 'Prestwick_506', 'Mefenamic Acid,(S)', 'Spectrum_000174', 'CPD000058188', 'Opera_ID_542', 'Prestwick0_000054', 'Prestwick1_000054', 'Prestwick2_000054', 'Prestwick3_000054', 'Spectrum2_001941', 'Spectrum3_001082', 'Spectrum4_001235', 'Spectrum5_001341', 'M1782', 'Anthranilic acid,3-xylyl-', 'cid_4044', 'SCHEMBL3544', 'MEFENAMIC ACID [MI]', 'Oprea1_193889', 'BSPBio_000207', 'BSPBio_002724', 'KBioGR_001730', 'KBioSS_000654', 'MEFENAMIC ACID [INN]', 'MEFENAMIC ACID [JAN]', 'MLS001074162', 'DivK1c_000298', 'MEFENAMIC ACID [HSDB]', 'MEFENAMIC ACID [USAN]', 'SPECTRUM1501103', 'SPBio_002001', 'SPBio_002128', 'MEFENAMIC ACID [VANDF]', 'BPBio1_000229', 'F0850-6853', 'GTPL2593', 'SGCUT00005', 'WLN: QVR BMR B1 C1', 'MEFENAMIC ACID [WHO-DD]', 'HMS500O20', 'KBio1_000298', 'KBio2_000654', 'KBio2_003222', 'KBio2_005790', 'KBio3_001944', 'BRD8217', 'NINDS_000298', 'HMS1568K09', 'HMS1921D13', 'HMS2090B07', 'HMS2092B17', 'HMS2095K09', 'HMS2232P18', 'HMS3259M19', 'HMS3370K18', 'HMS3652A10', 'HMS3712K09', 'HMS3885O22', 'Pharmakon1600-01501103', 'Mefenamic acid (JP17/USP/INN)', 'Mefenamic acid, analytical standard', 'BCP08499', 'BRD-8217', 'HY-B0574', 'to_000071', 'Tox21_110344', 'Tox21_301983', 'BBL003564', 'BDBM50134036', 'CCG-39434', 'MEFENAMIC ACID [ORANGE BOOK]', 'NSC757834', 's4078', 'STK666691', 'AKOS001025551', 'AKOS002388313', 'Benzoic acid,3-dimethylphenyl)amino]-', 'Tox21_110344_1', 'DB00784', 'NC00517', 'NSC-757834', 'IDI1_000298', 'SMP2_000141', '2-(2,3-Dimethylanilino)benzoic acid #', 'NCGC00016278-01', 'NCGC00016278-02', 'NCGC00016278-03', 'NCGC00016278-04', 'NCGC00016278-05', 'NCGC00016278-06', 'NCGC00016278-10', 'NCGC00022393-03', 'NCGC00022393-04', 'NCGC00022393-05', 'NCGC00255401-01', 'AC-11160', 'AS-12677', 'SY045797', 'SBI-0051636.P002', '2-(2,3-Dimethyl-phenylamino)-benzoic acid', '2-[(2,3-dimethylphenyl) amino]benzoic acid', ""2-Diphenylaminecarboxylic acid,3'-dimethyl-"", 'AB00052200', 'AM20060688', 'NS00000218', 'SW196700-3', 'UNM000001233403', 'EN300-16695', 'C02168', 'D00151', 'AB00052200-17', 'AB00052200_18', 'AB00052200_19', 'A833367', 'Q284321', '2-(2,3-dimethylanilino)benzoic acid;Mefenamic acid', 'SR-01000000216-2', 'SR-01000000216-4', 'W-105113', 'BRD-K92778217-001-06-1', 'Z56755828', 'BENZOIC ACID, 2-((2,3-DIMETHYL(PHENYL)AMINO)-', '2-(2,3-Dimethyl-phenylamino)-benzoic acid(Mefenamic acid)', 'Mefenamic acid, European Pharmacopoeia (EP) Reference Standard', 'Mefenamic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18', 'ALBB-025759', 'FT-0628184', '1-Methyl-3-benzylimidazolium tetrafluoroborate', '4-methyl-N-(3-{3-[(4-methylpiperidin-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)benzenesulfonamide', 'mefenamic acid', 'Mefenamic acid', '61-68-7']"	241.110279	2.819890000000001	both	mcebio	pluskal_mce_1D2_J15_id
FMRHJJZUHUTGKE-UHFFFAOYSA-N	FMRHJJZUHUTGKE	CCCCC(CC)COC(=O)c1ccccc1O	CCCCC(CC)COC(=O)c1ccccc1O	2-ETHYLHEXYL SALICYLATE	['2-ETHYLHEXYL SALICYLATE', 'Octisalate', '118-60-5', '2-Ethylhexyl 2-hydroxybenzoate', 'Ethylhexyl salicylate', 'Ethyl hexyl salicylate', 'Sunarome O', 'Sunarome WMO', 'Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester', 'Uvinul', 'Escalol', 'USAF DO-11', 'Neo Heliopan', 'Salicylic acid, 2-ethylhexyl ester', 'NSC 46151', 'Salicylic Acid 2-Ethylhexyl Ester', 'NSC-46151', 'WMO', 'DTXSID7040734', 'CHEBI:88639', 'MFCD00053300', '4X49Y0596W', 'NCGC00159324-02', 'Octyl salicylate;2-Ethylhexyl salicylate', 'Octisalate [USAN]', 'DTXCID5020734', 'CAS-118-60-5', 'EINECS 204-263-4', 'BRN 2730664', 'Octisalate [USAN:USP:INN]', 'Dermoblock OS', 'UNII-4X49Y0596W', 'Neo Heliopan OS', 'Uvinul (TN)', 'Escalol 587', 'Salicylic acid-2-ethyl-1-hexyl ester', 'Uvinul O-18', '2-Hydroxybenzoic acid 2-ethylhexyl ester', 'OCTISALATE [II]', 'Octisalate (USP/INN)', 'Ethylhexyl salicylic acid', 'OCTISALATE [INN]', 'OCTISALATE [VANDF]', 'Salicylic Acid Octyl Ester', 'EC 204-263-4', 'OCTISALATE [MART.]', 'OCTISALATE [USP-RS]', 'OCTISALATE [WHO-DD]', 'SCHEMBL39594', '2-Ethylhexyl2-hydroxybenzoate', 'OCTYL SALICYLATE [MI]', '2-Ethylhexyl salicylate, 99%', 'CHEMBL1329203', 'OCTYL SALICYLATE [VANDF]', 'WLN: QR BVO1Y4 & 2', '2-Ethylhexyl salicylate, >=99%', 'OCTISALATE [USP MONOGRAPH]', 'HY-B0929', 'NSC46151', 'ETHYLHEXYL SALICYLATE [INCI]', 'Tox21_111573', 'ETHYLHEXYL SALICYLATE [VANDF]', 's6405', 'STL570066', 'AKOS015890505', 'Tox21_111573_1', 'CS-4398', 'DB11062', 'NCGC00159324-03', 'NCGC00159324-04', 'AC-12458', 'LS-14437', 'SY052290', '2-hydroxy benzoic acid 2-ethylhexyl ester', 'DB-041415', '2-Ethylhexyl salicylate, analytical standard', 'NS00011474', 'S0387', 'D05226', 'F85195', 'EN300-7381990', 'A804061', 'J-509330', 'ETHYL5-(4-BROMOPHENYL)ISOXAZOLE-3-CARBOXYLATE', 'Q27160526', 'Octisalate, United States Pharmacopeia (USP) Reference Standard', 'Octisalate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Salicylic acid 2-ethylhexyl', 'FT-0631674', 'Octyl salicylate; 2-Ethylhexyl salicylate', '2-ETHYLHEXYL SALICYLATE', 'Octisalate', '118-60-5']	250.156895	3.2482800000000025	missing	mcebio	pluskal_mce_1D2_J15_id
VVZNWYXIOADGSW-UHFFFAOYSA-N	VVZNWYXIOADGSW	COc1ccc(-n2c(C)c([N+](=O)[O-])c3c2cc(O)cc3)cc1	COc1ccc(-n2c(C)c([N+](=O)[O-])c3c2cc(O)cc3)cc1	ID-8	['ID-8', '147591-46-6', '1-(4-Methoxyphenyl)-2-methyl-3-nitro-1H-indol-6-ol', 'ID 8', '1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol', '1H-Indol-6-ol, 1-(4-methoxyphenyl)-2-methyl-3-nitro-', 'ID 8-d3', 'Cambridge id 5280205', 'Oprea1_439044', 'Oprea1_684907', 'CBDivE_013358', 'MLS006011013', 'SCHEMBL4063265', 'CHEMBL3185434', 'DTXSID00355103', 'VVZNWYXIOADGSW-UHFFFAOYSA-N', 'HMS3653A14', 'BCP27795', 'EX-A1460', 'XFA59146', 'HB3443', 'MFCD00593367', 's7327', 'AKOS000558433', 'CCG-267445', 'ID-8, >=98% (HPLC)', 'NCGC00347945-01', 'AC-35282', 'AS-10134', 'DA-33565', 'HY-15838', 'SMR004702811', 'I1108', 'SW220135-1', 'P17036', 'AH-262/34226056', 'J-008372', '3-nitro-1-(4-methoxyphenyl)-2-methyl-1H-indol-6-ol', '1-(4-Methoxyphenyl)-2-methyl-3-nitr o-1H-indol-6-ol', 'FT-0729107', 'ID-8', 'ID-8', '147591-46-6']	298.095357	1.58275	both	mcebio	pluskal_mce_1D2_J16_id
YGACXVRLDHEXKY-LHPNLFKDSA-N	YGACXVRLDHEXKY	OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1	OC1CCC([C@H](O)C[C@H]2c3c(cccc3F)-c3cncn32)CC1	Navoximod	['Navoximod', '1402837-78-8', 'IDO-IN-7', 'Navoximod [USAN]', 'GDC-0919', 'NLG-919', '926SHL95NC', 'Navoximod (free base)', 'RO7077339-001', 'UNII-926SHL95NC', 'RG6078', 'RG-6078', 'RO7077339', 'RO-7077339', '4-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexan-1-ol', 'Trans-4-((1R)-2-((5S)-6-Fluoro-5H-imidazo(5,1-a)isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', '5H-Imidazo(5,1-a)isoindole-5-ethanol, 6-fluoro-alpha-(trans-4-hydroxycyclohexyl)-, (alphaR,5S)-', 'trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol', 'NLG-919 Navoximod', 'NAVOXIMOD [INN]', 'Navoximod (USAN/INN)', 'NAVOXIMOD [WHO-DD]', 'CHEMBL3989951', 'CHEMBL4530496', 'SCHEMBL13469854', 'SCHEMBL13469866', 'SCHEMBL15511408', 'BDBM370551', 'BDBM370555', 'EX-A4607', 'NLG-?919', 'NLG-?919GDC-0919', 'HY-18770B', 's8957', 'CS-5088', 'DB15439', 'US10233190, Example 1484', 'US10233190, Example 1488', 'AC-35763', 'MS-24663', 'D11255', 'F85292', 'Navoximod;GDC-0919;IDO-IN-7;NLG-1488', 'Q27271481', '(1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', '(1S,4s)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', '5H-IMIDAZO(5,1-A)ISOINDOLE-5-ETHANOL, 6-FLUORO-.ALPHA.-(TRANS-4-HYDROXYCYCLOHEXYL)-, (.ALPHA.R,5S)-', 'GDC-0919; NLG-\u200b919', 'Navoximod', 'Navoximod', '1402837-78-8']	316.158706	2.4593700000000007	positive	mcebio	pluskal_mce_1D2_J16_id
LPLVUJXQOOQHMX-QWBHMCJMSA-N	LPLVUJXQOOQHMX	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Glycyrrhizic acid	['Glycyrrhizic acid', 'glycyrrhizin', '1405-86-3', 'Glycyrrhizinic acid', 'Glycyron', 'Glycyrrhetinic acid glycoside', 'potenlini', 'Glizigen', 'glycyrrhizate', 'glyzyrrhizin', '18-beta-Glycyrrhizic acid', 'beta-Glycyrrhizin', '18beta-Glycyrrhizic acid', 'Glycyrrizin', 'Rizinsan K2 A2 (free acid)', 'HSDB 496', 'CHEBI:15939', 'EINECS 215-785-7', 'Glycyrrhizin [JAN]', 'Liquorice', '.beta.-glycyrrhizin', 'NSC 167409', 'NSC 234419', 'NSC-167409', 'NSC-234419', 'UNII-6FO62043WK', 'BRN 0077922', 'CCRIS 8444', 'DTXSID8047006', '6FO62043WK', '18.beta.-glycyrrhizic acid', 'Glycyrrhizinate', 'CHEMBL441687', 'NSC 2800', 'DTXCID6027006', '4-18-00-05156 (Beilstein Handbook Reference)', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20beta-Carboxy-11-oxo-30-norolean-12-en-3beta-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuron osyl-', 'GLYCYRRHIZIN (II)', 'GLYCYRRHIZIN [II]', 'Glycyrrhitin', 'Dermacrin', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', 'GLYCYRRHIZIC ACID (MART.)', 'GLYCYRRHIZIC ACID [MART.]', 'GLYCYRRHIZIC ACID (USP-RS)', 'GLYCYRRHIZIC ACID [USP-RS]', 'NSC167409', 'Glycyram', 'Neo-Umor', 'Acid, Glycyrrhizic', '(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid', 'CAS-1405-86-3', 'Acid, Glycyrrhizinic', '132215-36-2', 'MFCD00065194', 'NSC234419', 'NCGC00183128-01', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', 'ammonium-glycyrrhizinate', 'Glycyrrhizic acid, 2K', 'beta-Glycyrrhizinic acid', 'GLYCYRRHIZIN [HSDB]', 'SCHEMBL17684', 'alpha-D-glucopyranosiduronic acid, (3 beta,20 beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'BIDD:ER0363', 'GLYCYRRHIZIC ACID [MI]', 'GTPL4688', 'GLYCYRRHIZIC ACID [INCI]', 'Glycyrrhizin (Glycyrrhizic Acid)', 'GLYCYRRHIZIC ACID [WHO-DD]', 'HY-N0184', 'Tox21_111520', 'Tox21_113426', 'Tox21_303493', 'BDBM50185127', 'HMDB:0029843', 's2302', 'AKOS015893086', 'AKOS015969345', 'CCG-270511', 'CS-7695', 'DB13751', 'GM-1292', 'NCGC00257455-01', 'NCGC00386162-01', 'NCGC00386162-02', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '1ST40365', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-', 'AS-13001', 'E958', 'G0150', 'NS00008393', 'AB01566834_01', 'EN300-25023649', 'Q418705', 'Q-201172', 'BRD-K83486494-318-01-5', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE)', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE) [DSC]', 'Glycyrrhizic acid, United States Pharmacopeia (USP) Reference Standard', 'Glycyrrhizic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylicacid', '(3.beta.,20.beta.)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-.beta.-1- 7-glucopyranuronosyl-.alpha.-D-glucopyranosiduronic acid', '(3.BETA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-.ALPHA.-D-GLUCOPYRANOSIDURONIC ACID', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20BETA-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3BETA-YL-2-O-BE TA-D-GLUCOPYRANURONOSYL-ALPHA-D-GLUCOPYRANOSIDURONIC ACID', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-', 'Glycyrrhizia uralensis Fisch', 'xy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carbo', '53956-04-0', 'Ammonium glycyrrhizinate', 'Ammonium glycyrrhizate', '1407-03-0', 'Monoammonium glycyrrhizinate', 'Glycamil', 'Glycyrram', 'Monoammonium glycyrrhizate', 'AMGZ', 'Ammoniated glycyrrhizin', 'Glycyrrhizic acid, ammonium salt', 'Glycyrrhizic acid ammonium salt', 'Glycyrrhizic acid, monoammonium salt', 'Ammonium Glycyrrhizinate (AMGZ)', 'Glycyrrhizinic acid, ammonium salt (1:1)', 'Glycyrrhizin, ammoniated', '3VRD35U26C', 'Monoammonium glycyrrhizinate hydrate', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;azane', 'Monoammonium glycyrrhizinate (JAN)', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, ammonium salt (1:1)', 'MONOAMMONIUM GLYCYRRHIZINATE [JAN]', 'FEMA No. 2528', 'CCRIS 1897', 'EINECS 258-887-7', 'UNII-3VRD35U26C', 'Magnasweet', 'NSC-2800', 'Glycyrrhizin, ammoniated (Glycyrrhiza spp.)', 'NSC-35348', 'AMGZ;Glycyram', 'MFCD00167400', 'Glycyrrhizin ammoniacal', 'Glycyron No.1 (TN)', 'Ammonium glycyrrhizate (NF)', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-,', 'Monoammonium (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosidu', 'SCHEMBL152097', 'Glycyrrhizin Acid Ammonium Salt', 'CHEBI:81864', 'HY-N0184B', 'Monoammonium 18|A-glycyrrhizinate', 'AMMONIUM GLYCYRRHIZATE [II]', 'CS-M0783', 'AMMONIUM GLYCYRRHIZATE [INCI]', 's2376', 's9143', 'AKOS022168214', 'AMMONIUM GLYCYRRHIZATE [USP-RS]', 'CCG-270522', 'CCG-270523', '.alpha.-D-Glucopyranosiduronic acid, (3.beta.,20.beta.)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-.beta.-D-glucopyranuronosyl-, monoammonium salt', 'alpha-D-Glucopyranosiduronic acid, (3-beta,20-beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, ammoniate', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-D- -glucopyranuronosyl-, ammoniate', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, monoammonium salt', 'AMMONIUM DIHYDROGEN GLYCYRRHIZINATE', 'HY-76225', 'AMMONIUM GLYCYRRHIZATE [EP MONOGRAPH]', 'CS-0027757', 'C18610', 'D04987', 'RDX013 COMPONENT AMMONIUM GLYCYRRHIZATE', 'RDX-013 COMPONENT AMMONIUM GLYCYRRHIZATE', 'AMMONIUM GLYCYRRHIZATE COMPONENT OF RDX013', 'GLYCYRRHIZIC ACID, AMMONIUM SALT [WHO-DD]', '53956-04-0 1407-03-0(base)', 'AMMONIUM GLYCYRRHIZATE COMPONENT OF RDX-013', 'Q-201173', 'Q27155631', 'Glycyrrhizic acid ammonium salt, analytical standard, for HPLC', 'Ammonium glycyrrhizate, European Pharmacopoeia (EP) Reference Standard', 'Ammonium glycyrrhizate, United States Pharmacopeia (USP) Reference Standard', 'Glycyrrhizate monoammonium, European Pharmacopoeia (EP) Reference Standard', 'Glycyrrhizic acid ammonium salt, primary pharmaceutical reference standard', 'Ammonium Glycyrrhizate, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylicacid;azane', '.ALPHA.-D-GLUCOPYRANOSIDURONIC ACID, (3-.BETA.,20-.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-, AMMONIATE', 'Monoammonium glycyrrhizinate; Glycyrrhizic acid (ammonium salt); Ammonium glycyrrhizate', 'Glycyrrhizic acid', 'Ammonium glycyrrhizinate', '53956-04-0']	822.403786	2.245600000000003	both	mcebio	pluskal_mce_1D2_J16_id
YGACXVRLDHEXKY-LHLWNEDTSA-N	YGACXVRLDHEXKY	OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1	OC1CCC([C@@H](O)C[C@@H]2c3c(cccc3F)-c3cncn32)CC1	IDO-IN-8	['IDO-IN-8', '1402837-77-7', '4-[(1S)-2-[(5R)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexan-1-ol', 'CHEMBL4443852', 'CHEMBL4467206', 'SCHEMBL13469820', 'SCHEMBL13469853', 'SCHEMBL15511185', 'BDBM370549', 'BDBM370554', 'NLG-1487', 'HY-18770C', 'AKOS032953804', 'CS-5087', 'US10233190, Example 1482', 'US10233190, Example 1487', 'AC-35755', 'MS-24662', 'F85291', '(1R,4s)-4-((S)-2-((R)-6-fluoro-5H-imidazo[5,1- a]isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', '(1S,4r)-4-((S)-2-((R)-6-fluoro-5H-imidazo[5,1- a]isoindol-5-yl)-1-hydroxyethyl)cyclohexanol', 'IDO-IN-8', 'IDO-IN-8', '1402837-77-7']	316.158706	2.4593700000000007	positive	mcebio	pluskal_mce_1D2_J16_id
KJTYZDORHCDZPS-UHFFFAOYSA-N	KJTYZDORHCDZPS	Cc1nc(-c2c(-c3ccnc4ccccc34)cn[nH]2)ccc1	Cc1nc(-c2c(-c3ccnc4ccccc34)cn[nH]2)ccc1	607737-87-1	['607737-87-1', 'A 77-01', '4-(3-(6-Methylpyridin-2-yl)-1H-pyrazol-4-yl)quinoline', '4-[3-(6-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]-quinoline', 'A77-01', 'C18H14N4', '4-[5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]quinoline', 'CHEMBL129677', '4-(5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)quinoline', '4-[3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]quinoline', 'A-77-01', 'SCHEMBL376179', 'SCHEMBL17559240', 'DTXSID80440480', '4-[3-(6-Methyl-pyridin-2-yl)-1H-pyrazol-4-yl]-quinoline', 'BCP13726', 'EX-A2200', 'BDBM50132989', 'AKOS015961472', 'AKOS026750350', 'CS-1564', 'NCGC00379015-02', 'AC-13924', 'AC-31397', 'HY-78349', 'MS-24090', 'E98766', 'A14436', '3-(6-Methyl-2-pyridyl)-4-(4-quinolinyl)-1H-pyrazole', '4-[3-(6-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline', '607737-87-1', 'A 77-01', '607737-87-1']	286.121846	2.7521500000000003	positive	mcebio	pluskal_mce_1D2_J16_id
TZFNLOMSOLWIDK-JTQLQIEISA-N	TZFNLOMSOLWIDK	CC(Cc1cc(O)c(O)cc1)(NN)C(=O)O	C[C@@](Cc1cc(O)c(O)cc1)(NN)C(=O)O	carbidopa	['carbidopa', '28860-95-9', 'Lodosyn', '(S)-carbidopa', 'Carbidopa anhydrous', '(S)-(-)-carbidopa', 'alpha-Methyldopahydrazine', 'S-(-)-Carbidopa', 'L-alpha-Methyldopahydrazine', 'N-Aminomethyldopa', 'Carbidopum', 'Carbidopum [INN-Latin]', 'Carbidopa (anhydrous)', 'S(-)-CARBIDOPA', '(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid', 'Carbidopa [INN]', 'MK 486', 'L-3-(3,4-Dihydroxyphenyl)-2-methyl-2-hydrazinopropionic acid', '(-)-L-alpha-Hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid', '38821-49-7', '(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methylpropanoic acid', '(S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid', 'KR87B45RGH', '(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid', 'DTXSID4022735', 'CHEBI:39585', '28860-95-9 (anhydrous)', 'MFCD00069231', 'NCGC00024596-05', 'Hadrazino-alpha-methyldopa', '3,3,3-trideuterio-2-[dideuterio-(3,4-dihydroxyphenyl)methyl]-2-hydrazinylpropanoic acid', 'alpha-Hydrazino-alpha-methyl-beta-(3,4-dihydroxyphenyl)propionic acid', 'C-DOPA', 'SMR000058235', 'CCRIS 5093', 'SR-01000597655', 'EINECS 249-271-9', 'UNII-KR87B45RGH', 'Benzenepropanoic acid, .alpha.-hydrazino-3,4-dihydroxy-.alpha.-methyl-, (S)-', 'L-alpha-Methyl-alpha-hydrazino-beta-(3,4-dihydroxyphenylpropionic acid', 'L-alpha-Methyl-beta-(3,4-dihydroxyphenyl)-alpha-hydrazinopropionic acid', 'ND0611', 'Tocris-0455', 'C-126', 'CARBIDOPA [WHO-DD]', 'Lopac0_000382', 'SCHEMBL35084', 'MLS000069628', 'MLS002207014', 'S-(-)-Carbidopa monohydrate', 'DTXCID502735', 'GTPL5159', 'CARBIDOPA, L- ANHYDROUS', 'CARBIDOPA ANHYDROUS [MI]', 'CHEMBL1201236', 'HMS2089B12', 'HMS3266A20', 'HMS3411M13', 'HMS3655G20', 'HMS3675M13', 'HMS3713L10', 'HMS3884M14', 'HY-B0311', 'Tox21_110910', '(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid', 'BDBM50418773', 'NSC751137', 'S-(-)-alpha-Hydrazino-3,4-dihydroxy-2-methylbenzenepropanoic acid', 's1891', 'AKOS015969657', 'Benzenepropanoic acid, alpha-hydrazino-3,4-dihydroxy-alpha-methyl-, (S)-', 'HYDROCINNAMIC ACID, alpha-HYDRAZINO-3,4-DIHYDROXY-alpha-METHYL-, L-', 'AC-1676', 'CCG-204476', 'DB00190', 'SDCCGMLS-0072919.P025', 'MLS-0072919', 'SMP1_000057', 'NCGC00024596-01', 'NCGC00024596-03', 'NCGC00024596-06', 'NCGC00024596-07', 'NCGC00024596-08', 'AS-16862', 'BC164279', 'MLS-0072919.P013', 'CAS-28860-95-9', 'C2450', 'EU-0100382', 'NS00005042', 'SW199080-2', 'AB00441332-05', 'AB00441332-06', 'AB00441332_07', 'AB00441332_08', 'EN300-6733817', 'SR-01000597655-1', 'SR-01000597655-3', 'SR-01000597655-5', 'SR-01000597655-9', 'BRD-K78712176-001-07-5', 'Z2301684895', '(+)-2-(3,4-Dihydroxybenzyl)-2-hydrazinopropionic acid monohydrate', '(-)-L-alpha-Hydrazino-3,4-dihydroxy-alpha-methylhydrocinamic Acid', '(S)-3-(3,4-Dihydroxyphenyl)-2-hydrazino-2-methylpropanoic acid', '(S)-3-(3,4-Dihydroxyphenyl)-2-hydrazino-2-methylpropionic Acid', '(S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoicacid', '(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methylpropionic acid monohydrate', 'Benzenepropanoic acid, .alpha.-hydrazinyl-3,4-dihydroxy-.alpha.-methyl-, (.alpha.S)-', 'KINSON; 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-PROPIONIC ACID', '1426847-87-1', 'Benzenepropanoic acid, a-hydrazino-3,4-dihydroxy-a-methyl-', '(S)-?-Hydrazino-?-methyl-?-(3,4-dihydroxyphenyl)propionic acid', '(2S)-3-(3,4-DIHYDROXYPHENYL)-2-HYDRAZINYL-2-METHYL-PROPANOIC ACID', 'carbidopa', 'Carbidopa', '28860-95-9']	226.095357	-1.0326299999999995	missing	mcebio	pluskal_mce_1D2_J16_id
ILBRKJBKDGCSCB-UHFFFAOYSA-N	ILBRKJBKDGCSCB	COc1c(OC)cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2c1	COc1c(OC)cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2c1	1080622-86-1	['1080622-86-1', 'CP-466722', 'CP466722', '1-(6,7-dimethoxyquinazolin-4-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine', 'CP 466722', '2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine', 'CHEMBL2143829', 'HMS3265A20', 'GTPL9359', 'SCHEMBL15639218', 'CHEBI:91330', 'DTXSID80659313', 'EX-A086', 'HMS3265A19', 'HMS3265B19', 'HMS3265B20', 'BCP02229', 'BDBM50145038', 'MFCD17392566', 's2245', '1-(6,7-Dimethoxy-4-quinazolinyl)-3-(2-pyridinyl)-1H-1,2,4-triazol-5-amine', 'AKOS027422720', 'BCP9000544', 'SB19278', '2-(6,7-dimethoxyquinazolin-4-yl)-5-(pyridin-2-yl)-2H-1,2,4-triazol-3-amine', 'NCGC00263099-01', 'NCGC00263099-02', 'NCGC00263099-05', 'NCGC00263099-08', 'AC-28457', 'AS-78299', 'HY-11002', 'A25042', 'CP466722, >=98% (HPLC)', 'J-503445', 'BRD-K15592317-001-01-0', 'Q27163212', 'Z2036684827', '2-(6,7-dimethoxy-4-quinazolinyl)-5-(2-pyridinyl)-1,2,4-triazol-3-amine', '2-(6,7-Dimethoxy-quinazolin-4-yl)-5-pyridin-2-yl-2H-[1,2,4]triazol-3-ylamine', '2-(6,7-dimethoxyquinazolin-4-yl)-5-(pyridin-2-yl)-2H-1,2,4-triazol-3-amine;CP-466722', '1080622-86-1', 'CP-466722', '1080622-86-1']	349.128723	-0.4319799999999989	positive	mcebio	pluskal_mce_1D2_J16_id
XISVSTPEXYIKJL-UHFFFAOYSA-N	XISVSTPEXYIKJL	Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C	Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C	AZD-7648	['AZD-7648', '2230820-11-6', 'AZD7648', '7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one', '7-Methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one', '97A09L5JCK', '7,9-Dihydro-7-methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-8H-purin-8-one', '7-methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino)-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one', '7-Methyl-2-((7-methyl(1,2,4)triazolo(1,5- a)pyridin-6-yl)amino)-9-(tetrahydro-2H-pyran- 4-yl)-7,9-dihydro-8H-purin-8-one', '8H-Purin-8-one, 7,9-dihydro-7-methyl-2-((7- methyl(1,2,4)triazolo(1,5-a)pyridin-6- yl)amino)-9-(tetrahydro-2H-pyran-4-yl)-', 'UNII-97A09L5JCK', 'CHEMBL4439259', 'SCHEMBL20299477', 'GTPL10601', 'US10407446, Example 3', 'BDBM413450', 'C18H20N8O2', 'BCP30676', 'EX-A2988', 'AZD 7648;AZD7648', 'AZD-?7648', 'MFCD32062688', 'NSC817043', 's8843', 'ZB1555', 'AKOS037648913', 'NSC-817043', 'SB23233', 'compound 16 [PMID: 31851518]', 'AC-31586', 'BS-16016', 'HY-111783', 'CS-0091859', 'D70089', 'A930641', '7-Methyl-2-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one', 'AZD-7648', 'AZD-7648', '2230820-11-6']	380.170922	1.0175499999999995	positive	mcebio	pluskal_mce_1D2_J16_id
UIAYVIIHMORPSJ-UHFFFAOYSA-N	UIAYVIIHMORPSJ	CN(C(=O)CCCOc1cc2c(cc1)[nH]c(=O)cc2)C1CCCCC1	CN(C(=O)CCCOc1cc2c(cc1)[nH]c(=O)cc2)C1CCCCC1	cilostamide	['cilostamide', '68550-75-4', 'N-Cyclohexyl-N-methyl-4-(1,2-dihydro-2-oxo-6-quinolyloxy)butyramide', 'Cilostamide [INN]', 'Cilostamidum', 'OPC 3689', 'OPC-3689', 'N-Cyclohexyl-4-((1,2-dihydro-2-oxo-6-quinolyl)oxy)-N-methylbutyramide', 'N-Cyclohexyl-N-methyl-4-((2-oxo-1,2-dihydroquinolin-6-yl)oxy)butanamide', 'CHEMBL34431', 'ciloalamide', 'DTXSID3045140', 'N-cyclohexyl-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide', 'MFCD00673958', 'NCGC00015269-03', '45S5605Q18', 'N-cyclohexyl-N-methyl-4-[(2-oxo-1,2-dihydroquinolin-6-yl)oxy]butanamide', 'DTXCID1025140', 'Cilostamida', 'Cilostamidum [INN-Latin]', 'Cilostamida [INN-Spanish]', 'CAS-68550-75-4', 'SR-01000075781', 'OPC 3869', 'UNII-45S5605Q18', 'Tocris-0915', 'CILOSTAMIDE [JAN]', 'Lopac-C-7971', 'Butanamide, N-cyclohexyl-4-((1,2-dihydro-2-oxo-6-quinolinyl)oxy)-N-methyl-', 'Cilostamide (OPC 3689)', 'Lopac0_000288', 'SCHEMBL49742', 'GTPL5167', 'BDBM15297', 'CHEBI:92503', 'EX-A7844E', 'UIAYVIIHMORPSJ-UHFFFAOYSA-N', 'HMS2090J06', 'HMS3260J18', 'HMS3267A21', 'HMS3411F22', 'HMS3675F22', 'HMS3742E05', '6-[3-(N-Cyclohexyl-N-methylcarbamoyl)propoxy]quinolin-2[1H]-one', 'BCP08355', 'OCP 3689', 'Tox21_110119', 'Tox21_500288', 'BDBM50027177', 'HSCI1_000142', 'AKOS024458692', 'Cilostamide - CAS 68550-75-4', 'Cilostamide phosphodiesterase inhibitor', 'Tox21_110119_1', 'CCG-204383', 'Cilostamide, phosphodiesterase inhibitor', 'LP00288', 'SB72501', 'SDCCGSBI-0050276.P002', 'NCGC00015269-01', 'NCGC00015269-02', 'NCGC00015269-04', 'NCGC00015269-05', 'NCGC00015269-06', 'NCGC00015269-11', 'NCGC00024869-01', 'NCGC00024869-02', 'NCGC00024869-03', 'NCGC00260973-01', 'AS-72168', 'HY-101312', 'CS-0021135', 'EU-0100288', 'NS00125673', 'S5806', 'C 7971', 'AB01275528-01', 'A930263', 'SR-01000075781-1', 'SR-01000075781-3', 'BRD-K28578425-001-01-3', 'BRD-K28578425-001-02-1', 'BRD-K28578425-001-03-9', 'BRD-K28578425-001-04-7', 'BRD-K28578425-001-06-2', 'Q15634085', '6-[3-(N-cyclohexyl-N-methylaminocarbonyl)propoxy]carbostyril', '6-[3-(N-methyl-N-cyclohexylaminocarbonyl)propoxy]-carbostyril', '6-[3-(N-methyl-N-cyclohexylaminocarbonyl)propoxy]carbostyril', 'N-Cyclohexyl-4-((2-hydroxyquinolin-6-yl)oxy)-N-methylbutanamide', 'N-Cyclohexyl-N-methyl-4-(2-oxo-1,2-dihydro-quinolin-6-yloxy)-butyramide', 'A13596', 'BUTANAMIDE,N-CYCLOHEXYL-4-[(1,2-DIHYDRO-2-OXO-6-QUINOLINYL)OXY]-N-METHYL-', 'OPC3689', 'cilostamide', 'Cilostamide', '68550-75-4']	342.194343	3.487260000000002	positive	mcebio	pluskal_mce_1D2_J16_id
RGYMFGHHIDRCBN-UHFFFAOYSA-N	RGYMFGHHIDRCBN	Nc1nnc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)cc1	Nc1nnc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)cc1	2361241-23-6	['2361241-23-6', 'BI-749327', '(4-(6-Aminopyridazin-3-yl)piperidin-1-yl)(4-(4-(trifluoromethyl)phenoxy)phenyl)methanone', 'BI 749327', 'BI749327', '[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone', 'SCHEMBL21274829', 'GTPL12530', 'RGYMFGHHIDRCBN-UHFFFAOYSA-N', 'EX-A4692', 'AKOS040732597', 'AT26014', 'AC-36733', 'MS-27961', 'DB-389153', 'HY-111925', 'CS-0094062', 'Z3814024592', '[4-(6-Amino-3-pyridazinyl)-1-piperidinyl][4-[4-(trifluoromethyl)phenoxy]phenyl]methanone', '6-(1-{4-[4-(trifluoromethyl)phenoxy]benzoyl}piperidin-4-yl)pyridazin-3-amine', '2361241-23-6', 'BI-749327', '2361241-23-6']	442.161661	3.420140000000002	positive	mcebio	pluskal_mce_1D2_J16_id
SDYYIRPAZHJOLM-UHFFFAOYSA-N	SDYYIRPAZHJOLM	CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1	CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1	Pipofezine	['Pipofezine', '24886-52-0', '5-Methyl-3-(4-methylpiperazin-1-yl)-5H-benzo[b]pyridazino[4,3-e][1,4]oxazine', '5-Methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino[3,4-b][1,4]benzoxazine', 'Pipofezine [INN]', '5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazine', 'P8T739L1FA', 'DTXSID5046271', 'NCGC00160646-01', '5H-Pyridazino[3,4-b][1,4]benzoxazine, 5-methyl-3-(4-methyl-1-piperazinyl)-', 'DTXCID3026271', '5-Methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino(3,4-b)(1,4)benzoxazine', 'CAS-24886-52-0', 'UNII-P8T739L1FA', '5H-PYRIDAZINO(3,4-B)(1,4)BENZOXAZINE, 5-METHYL-3-(4-METHYL-1-PIPERAZINYL)-', '5-Methyl-3-(4-methylpiperazin-1-yl)-5H-benzo[b]pyridazino[4,3-e][1,4]oxazine;5H-Pyridazino[3,4-b][1,4]benzoxazine, 5-methyl-3-(4-methyl-1-piperazinyl)-', 'MFCD00409223', '5-methyl-3-(4-methylpiperazin-1-yl)-5H-pyridazino[3,4-b][1,4]benzoxazine', 'PIPOFEZINE [WHO-DD]', 'Oprea1_716415', 'CBDivE_006387', 'SCHEMBL366226', 'CHEMBL1886755', 'SDYYIRPAZHJOLM-UHFFFAOYSA-N', 'CS-D0905', 'Tox21_111953', 'AKOS005267147', 'Tox21_111953_1', 'CCG-103100', 'NCGC00160646-02', 'AS-10686', 'FT-0682993', 'NS00125260', 'A854192', 'SR-01000883689', 'Q4363230', 'SR-01000883689-1', '5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3, 4-b][1, 4]benzoxazine', '5-methyl-3-(4-methylpiperazino)-5H-pyridazino[3,4-b][1,4]benzoxazine', '5-Methyl-3-(4-methylpiperazinyl)-5H-pyridazino[4,3-b][1,4]benzoxazine', '5-Methyl-3-(4-methylpiperazin-1-yl)-5H-benzo[b]pyridazino[4,3-e][1,4]oxazine;5H-yridazino[3,4-]1,4]enzoxazine, 5-ethyl-3-(4-ethyl-1-iperazinyl)-', 'STK012259', '63302-99-8', 'Azaphen (dihydrochloride monohydrate)', 'Azaphen dihydrochloride monohydrate', 'Azaphenonxazine dihydrochloride monohydrate', '5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazine;hydrate;dihydrochloride', 'Cambridge id 5175311', 'Azaphendihydrochloridemonohydrate', 'HY-A0022A', 'AKOS030507801', 'CS-1612', '5-Methyl-3-(4-methylpiperazin-1-yl)-5H-benzo[B]pyridazino[4,3-E][1,4]oxazine dihydrochloride hydrate', 'MS-26428', 'A15009', 'F84969', 'A914849', '9-methyl-6-(4-methylpiperazin-1-yl)-2-oxa-4,5,9-triazatricyclo[8.4.0.0,tetradeca-1(14),3,5,7,10,12-hexaene hydrate dihydrochloride', 'Azafen dihydrochloride monohydrate;Pipofezin dihydrochloride monohydrate;Pipofezine dihydrochloride monohydrate;Azaphenonxazine dihydrochloride monohydrate', 'Azafen dihydrochloride monohydrate; Pipofezin dihydrochloride monohydrate; Pipofezine dihydrochloride monohydrate; Azaphenonxazine dihydrochloride monohydrate', 'Pipofezine', 'Azaphen (dihydrochloride monohydrate)', '63302-99-8']	297.15896	0.0353499999999999	positive	mcebio	pluskal_mce_1D2_J17_id
OOGJQPCLVADCPB-HXUWFJFHSA-N	OOGJQPCLVADCPB	Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1	Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1	tolterodine	['tolterodine', '124937-51-5', '(+)-Tolterodine', 'Tolterodinum', 'Detrusitol', 'Kabi 2234', 'Tolterodine tartrate', 'R-(+)-Tolterodine', 'S-(-)-Tolterodine', 'Tolterodina', 'Kabi-2234', 'Urotrol', 'Tolterodine [INN]', 'Tolterodinum [INN-Latin]', 'UNII-WHE7A56U7K', '(R)-(+)-Tolterodine', 'Tolterodina [INN-Spanish]', 'WHE7A56U7K', 'Tolterodine L-Tartrate', 'PNU 200583', 'CHEBI:9622', 'DTXSID3023687', '(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol', '2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'CHEMBL1382', 'Phenol, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-', 'DTXCID703687', '2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol', 'NCGC00159519-02', 'Unidet', 'Tolterodinum (INN-Latin)', 'Tolterodina (INN-Spanish)', '(r)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-methylphenol', '2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'Phenol, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-methyl-', '2-[3-[Bis(1-Methylethyl)Amino]-1-Phenylpropyl]-4-Methyl Phenol Monohydrobromide', 'Tolterodine (racemate)', 'SMR000596518', 'CAS-124937-51-5', 'MFCD07771985', 'PHA-686464B', 'tolterodin', '(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol', '2-((1R)-3-(diisopropylamino)-1-phenylpropyl)-4-methylphenol', 'Tolterodine [USAN:INN:BAN]', '2-[(1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl]-4-methylphenol', '(R)-2,3-BIS(1-METHYLETHYL)AMINO-1-PHENYLPROPYL-4-METHYLPHENOL', 'TolterodineL-tartrate', 'Tolterondine Tartrate', 'TOLTERODINE [MI]', 'Tolterodine (USAN/INN)', 'TOLTERODINE [USAN]', 'TOLTERODINE [VANDF]', 'SCHEMBL3064', 'GTPL360', 'TOLTERODINE [WHO-DD]', 'MLS001195620', 'MLS001304745', 'BIDD:GT0318', 'G04BD07', '2-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol monohydrobromide', 'OOGJQPCLVADCPB-HXUWFJFHSA-N', 'HMS2230E24', 'AMY17772', 'HY-A0024', 'tolterodine extended release capsules', 'Tox21_111737', '2-{(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl}-4-methylphenol', 'BDBM50165008', 'AKOS015841711', 'AKOS015895578', 'Tox21_111737_1', 'AC-3472', 'CS-1799', 'DB01036', 'KS-5165', 'NCGC00159519-04', 'NCGC00263557-01', 'C07750', 'D00646', 'H10328', 'AB00698547-12', 'AB00698547_13', 'EN300-1709733', 'Q424312', 'J-005184', 'Q-200223', '2-[(1r)3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol', '(+)-(R)-3-(2-hydroxy-5-methylphenyl)-N,N-diisopropyl-3-phenylpropylamine', '2-[(1R)-3-[BIS(1-METHYLETHYL)AMINO]-1-PHENYLPROPYL]-4-METHYL-PHENOL TARTRATE', 'PNU-200583 racemate; PNU 200583 racemate; PNU200583 racemate; ()-Tolterodine; Racemic tolterodine', 'Detrol', 'ACT04387', '(R)-(+)-Tolterodine; (+)-Tolterodine; (R)-Tolterodine; PNU-200583', 'tolterodine', 'Tolterodine', '124937-51-5']	325.240565	4.714880000000005	positive	mcebio	pluskal_mce_1D2_J17_id
BVRDQVRQVGRNHG-UHFFFAOYSA-N	BVRDQVRQVGRNHG	O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12	O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12	Compound 401	['Compound 401', '168425-64-7', '2-morpholino-4H-pyrimido[2,1-a]isoquinolin-4-one', '2-(morpholin-4-yl)pyrimido[2,1-a]isoquinolin-4-one', 'TN9PWB4UM5', 'CHEMBL179242', '2-(4-MORPHOLINYL)-4H-PYRIMIDO[2,1-A]ISOQUINOLIN-4-ONE', '2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one', '4H-Pyrimido[2,1-a]isoquinolin-4-one, 2-(4-morpholinyl)-', '2-Morpholin-4-ylpyrimido(2,1-a)isoquinolin-4-one', '2-(Morpholin-4-yl)pyrimido(2,1-a)isoquinolin-4-one', '2-(4-Morpholinyl)-4H-pyrimido(2,1-a)isoquinolin-4-one', '4H-Pyrimido(2,1-a)isoquinolin-4-one, 2-(4-morpholinyl)-', 'compound-401', 'Compound 401?', 'UNII-TN9PWB4UM5', '2-Morpholin-4-yl-pyrimido[2,1-a]isoquinolin-4-one', 'SCHEMBL10092321', 'DTXSID20434626', 'HMS3229D15', 'HMS3413H20', 'HMS3677H20', 'BCP04303', 'EX-A1016', 'BDBM50159620', 'MFCD10568147', 's6506', 'AKOS016369524', 'CS-5624', 'NCGC00378805-02', 'AC-31512', 'AS-69832', 'HY-19341', 'M2537', 'Compound 401 - CAS 168425-64-7', 'A907764', 'J-010456', '(2-(4-Morpholinyl)-4H-pyrimido[2,1-a]isoquinolin-4-one)', '2-(MORPHOLIN-4-YL)-4H-PYRIMIDO[2,1-A]ISOQUINOLIN-4-ONE', 'EC-000.2394', '2-(MORPHOLIN-1-YL)PYRIMIDO[2,1-A]ISOQUINOLIN-4-ONE', 'Compound 401', 'Compound 401', '168425-64-7']	281.116427	1.56095	positive	mcebio	pluskal_mce_1D2_J17_id
FNYGWXSATBUBER-UHFFFAOYSA-N	FNYGWXSATBUBER	Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cc(F)ccc1	Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cc(F)ccc1	AGI-5198	['AGI-5198', '1355326-35-0', 'IDH-C35', 'N-cyclohexyl-2-(N-(3-fluorophenyl)-2-(2-methyl-1H-imidazol-1-yl)acetamido)-2-(o-tolyl)acetamide', 'AGI-5198(IDH C35)', 'N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide', 'N-cyclohexyl-2-(N-(3-fluorophenyl)-2-(2-methyl-1H-imidazol-1-yl)acetamido)-2-o-tolylacetamide', 'CHEMBL2180727', 'AGI 5198', 'AGI5198', 'AGI-5198 (IDH-C35)', 'CS-1429', 'MLS006010252', 'GTPL9240', 'SCHEMBL15118942', 'DTXSID30718166', 'EX-A171', 'HMS3653K15', 'HMS3865J13', 'AMY24200', 'BCP07382', 'BDBM50400272', 'MFCD24848688', 'NSC773096', 's7185', 'AKOS026674117', 'CCG-269371', 'NSC-773096', 'SB19576', 'NCGC00347934-01', 'NCGC00347934-09', 'AC-35827', 'BS-14968', 'DA-35355', 'HY-18082', 'SMR004701328', 'SW220036-1', 'A854356', 'Q27074345', 'N-CYCLOHEXYL-2-[N-(3-FLUOROPHENYL)-2-(2-METHYLIMIDAZOL-1-YL)ACETAMIDO]-2-(2-METHYLPHENYL)ACETAMIDE', 'FT-0768624', 'AGI-5198', 'AGI-5198', '1355326-35-0']	462.243104	4.317700000000004	both	mcebio	pluskal_mce_1D2_J17_id
LAJAFFLJAJMYLK-CVOKMOJFSA-N	LAJAFFLJAJMYLK	COc1c(Nc2ncc(Cl)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc2c1CCC(N1CCOCC1)CC2	COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2	CEP-28122	['CEP-28122', '1022958-60-6', 'CHEMBL2064666', 'compound 25b [PMID: 22564207]', '(1S,2S,3R,4R)-3-((5-chloro-2-(((S)-1-methoxy-7-morpholino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino)pyrimidin-4-yl)amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide.', '(1S,2S,3R,4R)-3-[(5-chloro-2-{[(7S)-1-methoxy-7-(morpholin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide', 'GTPL8139', 'SCHEMBL2061951', 'LAJAFFLJAJMYLK-CVOKMOJFSA-N', 'DTXSID501098750', 'EX-A1541', 'BDBM50389154', 'AKOS040747418', 'CS-5176', 'NCGC00387821-03', 'NCGC00387821-04', 'AC-36009', 'HY-18030', 'TS-08455', 'Q27076467', '(1S,2S,3R,4R)-3-(5-chloro-2-((S)-1-methoxy-7-morpholino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ylamino)pyrimidin-4-ylamino)bicyclo[2.2.1]hept-5-ene-2-carboxamide', '(1S,2S,3R,4R)-3-[(5-Chloro-2-{[(7S)-1-methoxy-7-(4-morpholinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide', '(1S,2S,3R,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide', '(1S,2S,3R,4R)-3-[5-Chloro-2-((S)-1-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylamino)-pyrimidin-4-ylamino]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide', '(1S,2S,4R)-3-((5-Chloro-2-(((S)-1-methoxy-7-morpholino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino)pyrimidin-4-yl)amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide', '1431697-87-8', 'Bicyclo[2.2.1]hept-5-ene-2-carboxamide, 3-[[5-chloro-2-[[(7R)-6,7,8,9-tetrahydro-1-methoxy-7-(4-morpholinyl)-5H-benzocyclohepten-2-yl]amino]-4-pyrimidinyl]amino]-, (1R,2R,3S,4S)-rel-', 'CEP28122', 'CEP 28122', 'CEP-28122 (mesylate salt)', 'CEP-28122 mesylate salt', '(1S,2S,3R,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;methanesulfonic acid', 'CEP-28122 methanesulfonic acid', 'EX-A2706', 'HY-18030A', 'CS-5175', 'MS-30884', 'F85310', 'CEP-28122 mesylate salt (1022958-60-6 free base)', 'CEP-28122', 'CEP-28122 (mesylate salt)', None]	538.245917	1.83604	both	mcebio	pluskal_mce_1D2_J17_id
ZTUJNJAKTLHBEX-UHFFFAOYSA-N	ZTUJNJAKTLHBEX	CN1CCN(c2cnc(Nc3cc(-c4c(CO)c(-n5ccc6cc(C7CC7)cc(F)c6c5=O)ccc4)cn(C)c3=O)cc2)CC1	CN1CCN(c2cnc(Nc3cc(-c4c(CO)c(-n5ccc6cc(C7CC7)cc(F)c6c5=O)ccc4)cn(C)c3=O)cc2)CC1	RN486	['RN486', '1242156-23-5', 'RN-486', '6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxopyridin-3-yl]phenyl]isoquinolin-1-one', 'CHEMBL2057918', '6-cyclopropyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)isoquinolin-1(2H)-one', '6-cyclopropyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)isoquinolin-1(2H)-one', '6-Cyclopropyl-8-fluoro-2-(2-hydroxymethyl-3-{1-methyl-5-[5-(4-methyl-piperazin-1-yl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridin-3-yl}-phenyl)-2H-isoquinolin-1-one', '6-Cyclopropyl-8-Fluoranyl-2-[2-(Hydroxymethyl)-3-[1-Methyl-5-[[5-(4-Methylpiperazin-1-Yl)pyridin-2-Yl]amino]-6-Oxidanylidene-Pyridin-3-Yl]phenyl]isoquinolin-1-One', 'compound 29 [PMID 22394077]', '6-Cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one', '6-CYCLOPROPYL-8-FLUORO-2-[2-(HYDROXYMETHYL)-3-(1-METHYL-5-{[5-(4-METHYLPIPERAZIN-1-YL)PYRIDIN-2-YL]AMINO}-6-OXOPYRIDIN-3-YL)PHENYL]ISOQUINOLIN-1-ONE', 'GTPL8249', 'SCHEMBL1724904', 'DTXSID40677215', 'EX-A537', 'ZTUJNJAKTLHBEX-UHFFFAOYSA-N', 'HMS3741M17', 'BCP07289', 'BDBM50388189', 'MFCD24682729', 'NSC781417', 's7080', 'AKOS026750290', 'CCG-270209', 'CS-1814', 'NSC-781417', 'NCGC00378584-05', 'DA-46808', 'HY-18018', 'MS-30673', 'F12949', 'J-690094', 'Q27088565', '6-Cyclopropyl-8-fluoro-2-(2-hydroxymethyl-3-{1-methyl-5-[5-(4-methyl-piperazin-1-yl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridin-3-yl-phenyl)-2H-isoquinolin-1-one', '7G6', 'RN 486', 'FT-0700142', 'RN486', 'RN486', '1242156-23-5']	606.275467	4.305680000000004	positive	mcebio	pluskal_mce_1D2_J17_id
RFSMUFRPPYDYRD-CALCHBBNSA-N	RFSMUFRPPYDYRD	COc1c(CO)cc(-c2nc3nc(N4CC(C)OC(C)C4)nc(N4CCOCC4)c3cc2)cc1	COc1c(CO)cc(-c2nc3nc(N4C[C@@H](C)O[C@@H](C)C4)nc(N4CCOCC4)c3cc2)cc1	Ku-0063794	['Ku-0063794', '938440-64-3', 'KU0063794', 'KU 0063794', 'KU-63794', '(5-(2-((2R,6S)-2,6-dimethylmorpholino)-4-morpholinopyrido[2,3-d]pyrimidin-7-yl)-2-methoxyphenyl)methanol', '81HJG228AB', 'CHEMBL1078983', 'CHEBI:85572', 'Benzenemethanol, 5-(2-((2R,6S)-2,6-dimethyl-4-morpholinyl)-4-(4-morpholinyl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxy-', '(5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-(morpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl}-2-methoxyphenyl)methanol', 'Ku63794', '(5-(2-(cis-2,6-Dimethylmorpholino)-4-morpholinopyrido[2,3-d]pyrimidin-7-yl)-2-methoxyphenyl)methanol', 'rel-5-[2-[(2R,6S)-2,6-dimethyl-4-mo rpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin -7-yl]-2-methoxybenzenemethanol', 'UNII-81HJG228AB', 'C25H31N5O4', 'Ku 63794', '(5-(2-((2S,6R)-2,6-dimethylmorpholino)-4-morpholinopyrido[2,3-d]pyrimidin-7-yl)-2-methoxyphenyl)methanol', 'MLS006011007', 'SCHEMBL290211', 'GTPL9360', 'AMY2729', 'DTXSID50239782', 'EX-A045', 'BCP01931', 'BDBM50310989', 'HB2250', 'MFCD22666594', 's1226', 'AKOS005145564', 'BCP9000821', 'CCG-264870', 'CS-0065', 'EX-5106', 'NCGC00250396-01', '5-[2-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyben', 'AC-31515', 'AS-16210', 'HY-50710', 'rel-5-[2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol', 'SMR004702805', 'SW220188-1', 'A25182', 'F17370', 'KU 0063794, >=98% (HPLC)', 'J-501490', 'BRD-K67566344-001-01-8', 'Q27158643', 'mTOR Inhibitor IV, Ku-63794 - CAS 938440-64-3', '[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[5,6-e]pyrimidin-7-yl]-2-methoxyphenyl]methanol', '{5-[2-((2S,6R)-2,6-Dimethyl-morpholin-4-yl)-4-morpholin-4-yl-pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-phenyl}-methanol', '5-[2-[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]-4-(4-MORPHOLINYL)PYRIDO[2,3-D]PYRIMIDIN-7-YL]-2-METHOXYBENZENEMETHANOL', 'ACT06824', 'KU 0063794;KU0063794', '(5-(2-((2R,6S)-2,6-dimethyl morpholino)-4-morpholinopyrido[2,3-d]pyrimidin-7-yl)-2-methoxyphenyl)methanol', '(5-(2-((2R,6S)-2,6-dimethylmorpholino)-4-morpholinopyrido[2,3-d]pyrimidin-7-yl)-2-methoxyphenyl)methanol,', 'Ku-0063794', 'KU-0063794', '938440-64-3']	465.237604	0.5561200000000015	positive	mcebio	pluskal_mce_1D2_J17_id
OTBXOEAOVRKTNQ-UHFFFAOYSA-N	OTBXOEAOVRKTNQ	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	58579-51-4	['58579-51-4', 'Anagrelide (hydrochloride)', 'ANAGRELIDE HYDROCHLORIDE', 'Anagrelide HCL', 'Agrylin', 'Thromboreductin', 'Agrelin', 'Anagrelid hydrochlorid', '6,7-Dichloro-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride', 'BL 4162A', 'Anagrelide hydrochloride [USAN]', 'BL-4162A', '6,7-dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride', 'NSC-724577', 'NSC-759170', 'BMY 26538-01', 'CHEBI:55345', 'VNS4435G39', '6,7-Dichloro-1,5-dihydroimidazo(2,1-b)-quinazolin-2(3H)-one monohydrochloride', 'Anagrelide hydrochloride hydrate', 'BL4162A', 'BMY-26538-01', 'Agrylin (TN)', 'Imidazo(2,1-b)quinazolin-2(3H)-one, 6,7-dichloro-1,5-dihydro-, monohydrochloride', '6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one;hydrochloride', '6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one;hydrochloride', 'UNII-VNS4435G39', 'SPD 422', 'Xagrid (TN)', '6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one hydrochloride', 'MLS001401396', 'MLS006011205', 'SCHEMBL318593', 'Anagrelide hydrochloride (USP)', 'Anagrelide hydrochloride- Bio-X', 'CHEMBL1200759', 'SCHEMBL18304651', 'HY-B0523A', 'KRN-654', 'SPD-422', 'Pharmakon1600-01505590', 'BCP04920', 'MFCD01720337', 'NSC724577', 'NSC759170', 's3172', '6,7-dichloro-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one hydrochloride', 'AKOS015845752', 'AKOS015966621', 'AC-1309', 'BCP9000300', 'CCG-101018', 'CCG-265012', 'NC00268', 'NSC 724577', 'NSC 759170', 'ANAGRELIDE HYDROCHLORIDE [VANDF]', 'ANAGRELIDE HYDROCHLORIDE [WHO-DD]', 'ANAGRELIDE HYDROCHLORIDE ANHYDROUS', 'AS-72918', 'BD164174', 'SMR000469168', 'SMR004702973', 'SW197648-2', 'D02933', 'EN300-185804', 'A869408', 'Imidazo[2,6,7-dichloro-1,5-dihydro-, monochloride', 'Q27124246', 'Z1888397835', '6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one HCl', '6,7-dichloro-2H,3H,5H,10H-imidazo[2,1-b]quinazolin-2-one hydrochloride', '6,7-Dichloro-3,5-dihydroimidazo[2,1-b]quinazolin-2(1H)-one hydrochloride', '6,7-DICHLORO-1,5-DIHYDROIMIDAZO(2,1-.BETA.)-QUINAZOLIN-2(3H)-ONE MONOHYDROCHLORIDE', '6,7-Dichloro-1,5-dihydroimidazo(2,1-b)-quinazolin-2(3H)-one monohydrochloride ; 6,7-Dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one monohydrochloride;Anagrelide hydrochloride', 'IMIDAZO(2,1-.BETA.)QUINAZOLIN-2(3H)-ONE, 6,7-DICHLORO-1,5-DIHYDRO-, MONOHYDROCHLORIDE', '58579-51-4', 'Anagrelide (hydrochloride)', '58579-51-4']	254.996617	1.68178	both	mcebio	pluskal_mce_1D2_J17_id
RNLQIBCLLYYYFJ-UHFFFAOYSA-N	RNLQIBCLLYYYFJ	Nc1cc(-c2ccncc2)c[nH]c1=O	Nc1cc(-c2ccncc2)c[nH]c1=O	Amrinone	"['Amrinone', '60719-84-8', 'inamrinone', 'Wincoram', 'Inocor', 'Cordemcura', 'Cartonic', 'Amcoral', ""5-Amino-[3,4'-bipyridin]-6(1H)-one"", 'Amrinonum [INN-Latin]', 'Vesistol', 'Amrinona [INN-Spanish]', '3-Amino-5-(4-pyridinyl)-2(1H)-pyridinone', 'Win-40680', 'WIN 40680', '3-amino-5-pyridin-4-yl-1H-pyridin-2-one', ""5-Amino-(3,4'-bipyridin)-6(1H)-one"", 'AWD 08-250', ""[3,4'-Bipyridin]-6(1H)-one, 5-amino-"", 'Amrinone [INN]', 'Amrinone lactate', 'MLS000069829', ""5-Amino(3,4'-bipyridin)-6(1H)-one"", 'NSC-759805', ""(3,4'-BIPYRIDIN)-6(1H)-ONE, 5-AMINO-"", 'SMR000058850', 'CHEMBL12856', 'JUT23379TN', 'DTXSID9022603', 'C01CE01', 'MFCD00083228', '3-amino-5-pyridin-4-ylpyridin-2-ol', ""5-Amino[3,4'-bipyridin]-6(1H)-one"", 'NCGC00164379-01', 'Amrinona', 'Amrinonum', 'CAS-60719-84-8', '3-amino-5-(pyridin-4-yl)-1,2-dihydropyridin-2-one', 'DTXCID602603', 'Inamrinone (USP)', 'Amcoral (TN)', 'CCRIS 3794', '3-amino-5-(pyridin-4-yl)pyridin-2(1H)-one', 'Amrinone (JAN/INN)', 'Inamrinone [USAN:USP]', 'EINECS 262-390-0', ""5-amino-3,4'-bipyridin-6(1H)-one"", 'BRN 0744819', 'UNII-JUT23379TN', 'Prestwick_44', 'Amrinone,(S)', '3-amino-5-(pyridin-4-yl)pyridin-2-ol', 'Spectrum_001350', 'AMRINONE [JAN]', 'AMRINONE [MI]', 'AMRINONE [VANDF]', 'Opera_ID_1054', 'Prestwick0_000800', 'Prestwick1_000800', 'Prestwick2_000800', 'Prestwick3_000800', 'Spectrum2_001980', 'Spectrum3_000956', 'Spectrum4_001069', 'Spectrum5_000999', 'INAMRINONE [USAN]', 'AMRINONE [MART.]', 'INAMRINONE [VANDF]', 'AMRINONE [USP-RS]', 'AMRINONE [WHO-DD]', 'cid_3698', 'SCHEMBL44012', 'BSPBio_000940', 'KBioGR_001398', 'KBioSS_001830', '5-25-15-00181 (Beilstein Handbook Reference)', 'MLS001074083', 'DivK1c_000136', 'SPECTRUM1503084', 'SPBio_002139', 'SPBio_002879', 'BPBio1_001034', 'CHEBI:2686', 'GTPL7202', 'SCHEMBL13457017', 'BDBM34651', 'HMS500G18', 'KBio1_000136', 'KBio2_001830', 'KBio2_004398', 'KBio2_006966', 'KBio3_002052', 'INAMRINONE [USP IMPURITY]', 'NINDS_000136', 'HMS1570O22', 'HMS2097O22', 'HMS2234F12', 'HMS3264E16', 'HMS3369J10', 'HMS3714O22', 'INAMRINONE [USP MONOGRAPH]', 'Pharmakon1600-01503084', 'BCP12764', 'HY-B1294', 'Tox21_112110', 'Tox21_301847', 'CCG-39487', 'NSC759805', 'AKOS005512516', 'Tox21_112110_1', 'DB01427', 'KS-5178', 'NSC 759805', 'CID 5281003', 'IDI1_000136', 'NCGC00016896-01', 'NCGC00016896-02', 'NCGC00016896-03', 'NCGC00016896-04', 'NCGC00016896-06', 'NCGC00095984-01', 'NCGC00255137-01', 'AC-12186', 'AC-33137', 'BA166404', 'SY112917', ""5-Amino(3,4'-bipyridine)-6-(1H)-one"", '5-Amino-(3,4?-bipyridin)-6(1H)-one', '3-Amino-5-(4-pyridinyl)-2(1H)pyridinone', '3-azanyl-5-pyridin-4-yl-1H-pyridin-2-one', 'CS-0013064', 'FT-0601595', 'NS00001039', ""5-AMINO-3,4'-BIPYRIDYL-6(1H)-ONE"", 'C75837', 'D00231', 'AB00052312-04', 'AB00052312_05', 'EN300-6477374', '3-Amino-5-(4-pyridinyl)-1,2-dihydro-2-pyridone', 'A832852', 'Q422724', 'SR-00000002445', 'SR-00000002445-2', 'W-105234', 'BRD-K45924332-001-04-4', 'BRD-K45924332-001-07-7', 'Z1198150288', '5-Amino-[3,4 inverted exclamation mark -bipyridin]-6(1H)-one', 'Amrinone, United States Pharmacopeia (USP) Reference Standard', 'STK590307', '216151-27-8', 'Amrinone', 'Amrinone', '60719-84-8']"	187.074562	1.1583599999999998	positive	mcebio	pluskal_mce_1D2_J17_id
WRNXUQJJCIZICJ-UHFFFAOYSA-N	WRNXUQJJCIZICJ	Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1	Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1	Mozavaptan	['Mozavaptan', '137975-06-5', 'Opc-31260', 'Mozavaptan [INN]', 'Opc 31260', 'Mozavaptane', 'N-(4-(5-(dimethylamino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide', 'Mozavaptan free base', 'CHEMBL420762', 'DTXSID8057641', 'OPC31260', '137975-06-5 (free base)', '17OJ42922Y', 'N-(4-(((5RS)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide', 'Benzamide, N-(4-((5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methyl-', 'Benzamide, N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-', 'UNII-17OJ42922Y', 'C27H29N3O2', '5-Dimethylamino-1-(4-(2-methylbenzoylamino)benzoyl)-2,3,4,5-tetrahydro-1H-benzazepine', 'N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide', 'MOZAVAPTAN [MI]', 'MOZAVAPTAN [MART.]', 'MOZAVAPTAN [WHO-DD]', 'N-(4-((5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide', 'OPC31260l', 'GTPL2197', 'SCHEMBL1649322', 'DTXCID9031430', 'BDBM35714', 'CHEBI:135694', 'BCP06718', 'EX-A1127', 'Tox21_113926', 'MFCD00908918', 's2920', 'AKOS015895761', 'AC-4255', 'CCG-268974', 'CS-6286', 'SB18801', 'NCGC00262931-01', 'NCGC00262931-02', 'AS-35085', 'HY-18346', 'CAS-137975-06-5', 'NS00126434', 'A807320', 'L001435', 'Q-101868', 'Q12746116', 'N-[4-(5-dimethylamino2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide', 'N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-2-methyl-benzamide', 'N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-oxomethyl]phenyl]-2-methylbenzamide', 'N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-benzamide', 'FT-0652996', 'Mozavaptan', 'Mozavaptan', '137975-06-5']	427.225977	4.310560000000004	both	mcebio	pluskal_mce_1D2_J17_id
DOYPPVCQHGJUBC-UHFFFAOYSA-N	DOYPPVCQHGJUBC	O=C1c2ccccc2C(=O)c2c1nc(-c1cnccc1)o2	O=C1c2ccccc2C(=O)c2c1nc(-c1cnccc1)o2	SJB3-019A	['SJB3-019A', '2070015-29-9', 'CHEMBL5172138', '2-pyridin-3-ylbenzo[f][1,3]benzoxazole-4,9-dione', '2-(Pyridin-3-yl)naphtho[2,3-d]oxazole-4,9-dione', 'SCHEMBL19198053', 'BCP31485', 'EX-A8672', 'VHD01529', 'BDBM50591321', 'AKOS032944936', 'CS-1649', 'CID 78358325', 'HY-80012', 'MS-23921', 'F84975', '2-(PYRIDIN-3-YL)NAPHTHO[2,3-D][1,3]OXAZOLE-4,9-DIONE', 'SJB3-019A; SJB3-019A; SJB 019; SJB019; SJB-019', 'SJB3-019A', 'SJB3-019A', '2070015-29-9']	276.053492	1.91314	positive	mcebio	pluskal_mce_1D2_J18_id
ULBOWKXOFOTCMU-NLDKGBHCSA-N	ULBOWKXOFOTCMU	N=C1SC(=Cc2ccc(-c3cc4c(cc3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1	N=C1S/C(=C\c2ccc(-c3cc4c(cc3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1	Bioymifi	['Bioymifi', '1420071-30-2', '(Z)-5-(5-((3-(4-Bromophenyl)-2-imino-4-oxothiazolidin-5-ylidene)methyl)furan-2-yl)isoindoline-1,3-dione', '1H-Isoindole-1,3(2H)-dione, 5-[5-[[(5Z)-3-(4-bromophenyl)-2-imino-4-oxo-5-thiazolidinylidene]methyl]-2-furanyl]-', 'DR5 Activator', '(Z)-5-(5-[(3-[4-Bromophenyl]-2-imino-4-oxothiazolidin-5-ylidene)methyl]furan-2-yl)isoindoline-1,3-dione', '5-(5-{[(5Z)-3-(4-bromophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione', '5-(5-{[3-(4-Bromophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)-1H-isoindole-1,3(2H)-dione', '5-[5-[(Z)-[3-(4-bromophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]isoindole-1,3-dione', 'Bioymifi?', 'Bioymifi (~90%)', 'CHEMBL4442904', 'SCHEMBL25865505', 'BCP13573', 'EX-A2472', 'VGC07130', 'MFCD28118988', 's7942', 'AKOS027338718', 'CCG-269647', 'CS-3128', 'AC-35230', 'AS-16753', 'BP-25409', 'HY-18377', '5-[5-[[(5Z)-3-(4-Bromophenyl)-2-imino-4-oxo-5-thiazolidinylidene]methyl]-2-furanyl]-1H-isoindole-1,3(2H)-dione', 'Bioymifi', 'Bioymifi', '1420071-30-2']	492.973189	3.7236100000000016	negative	mcebio	pluskal_mce_1D2_J18_id
BRSNNJIJEZWSBU-XNIJJKJLSA-N	BRSNNJIJEZWSBU	Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn(C3OC(CO)C(O)C3O)c2n1	Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	NBTGR	['NBTGR', '13153-27-0', 'Guanosine, 6-S-[(4-nitrophenyl)methyl]-6-thio-', 's-(p-nitrobenzyl)-6-thioguanosine', 'CHEMBL394171', '7-Nbtgf', '2-Amino-6-((4-nitrobenzyl)thio)-9-beta-D-ribofuranosylpurine', 'Nitrobenzylthioguanine formycin', '6-(p-Nitrobenzylthio)guanosine', '6-(4-Nitrobenzylthio)guanosine', 'NSC 49813', 'SCHEMBL1322160', 'DTXSID601017107', 'S-(4-Nitrobenzyl)-6-thioguanosin', 'BDBM50222744', 'AKOS024283038', 'AKOS040733831', 'CS-7867', '5-Amino-7-((4-nitrobenzyl)thio)-3-(beta-D-ribofuranosyl)pyrazolo(4,3-d)pyrimidine', 'NCGC00162042-01', 'NCGC00162042-02', 'NCGC00162042-03', '(1S)-1-C-(5-Amino-7-(((4-nitrophenyl)methyl)thio)-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-D-ribitol', '(2R,3R,4S,5R)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'MS-27776', 'HY-108322', '6-S-[(4-Nitrophenyl)methyl]-6-thioguanosine', 'G12052', '2-amino-6-(4-nitrobenzylthio)-9-beta-D-ribofuranosyl purine', '6-(((4-Nitrophenyl)methyl)thio)-9-beta-D-ribofuranosyl-9H-purin-2-amine', '9H-Purin-2-amine, 6-(((4-nitrophenyl)methyl)thio)-9-beta-D-ribofuranosyl-', '(2R,3R,4S,5R)-2-(2-amino-6-(4-nitrobenzylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5R)-2-(2-AMINO-6-{[(4-NITROPHENYL)METHYL]SULFANYL}PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLANE-3,4-DIOL', '(2R,3R,4S,5R)-2-(6-(4-nitrobenzylthio)-2-amino-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol', 'D-Ribitol, 1-C-(5-amino-7-(((4-nitrophenyl)methyl)thio)-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-, (1S)-', 'NBTGR', 'NBTGR', '13153-27-0']	434.100853	-1.1318600000000008	both	mcebio	pluskal_mce_1D2_J18_id
QFCXANHHBCGMAS-UHFFFAOYSA-N	QFCXANHHBCGMAS	CNC(=O)c1nccc(COc2c3occc3c(Nc3ccc(Cl)cc3)nn2)c1	CNC(=O)c1nccc(COc2c3occc3c(Nc3ccc(Cl)cc3)nn2)c1	Telatinib	['Telatinib', '332012-40-5', 'Bay 57-9352', 'Telatinib [INN]', 'BAY-579352', '4-[[4-(4-Chloroanilino)furo[2,3-d]pyridazin-7-yl]oxymethyl]-N-methyl-pyridine-2-carboxamide', '4-[[4-(4-chloroanilino)furo[2,3-d]pyridazin-7-yl]oxymethyl]-N-methylpyridine-2-carboxamide', 'BAY-57-9352', 'CHEMBL2079588', '18P7197Q7J', 'Telatinib (BAY 57-9352)', '4-(((4-((4-chlorophenyl)amino)furo[2,3-d]pyridazin-7-yl)oxy)methyl)-N-methylpicolinamide', '4-((4-(4-chlorophenylamino)furo[2,3-d]pyridazin-7-yloxy)methyl)-N-methylpicolinamide', 'BAY57-9352', 'Telatinib?', 'UNII-18P7197Q7J', 'TELATINIB [WHO-DD]', 'MLS006010950', 'SCHEMBL1250560', 'Telatinib(BAY 57-9352)', 'Bay 57-9352 (Telatinib)', 'GTPL10476', 'DTXSID70954809', 'EX-A007', 'BCPP000050', 'HMS3655F14', 'BCP02409', 'BAY579352', 'BDBM50399538', 'MFCD18251453', 'NSC776017', 'NSC800944', 's2231', 'AKOS015909525', 'CCG-264951', 'CS-3722', 'DB15393', 'EX-8672', 'NSC-776017', 'NSC-800944', 'PB30302', 'SB13250', 'NCGC00249392-01', 'NCGC00249392-05', '2-Pyridinecarboxamide, 4-(((4-((4-chlorophenyl)amino)furo(2,3-d)pyridazin-7-yl)oxy)methyl)-N-methyl-', 'AC-25239', 'example 14 [WO2001023375A2]', 'HY-10527', 'MS-27057', 'SMR004702754', 'SW220176-1', 'A25614', 'J-524317', 'Q27252023', '4-(((4-((4-CHLOROPHENYL)AMINO)FURO(2,3-D)PYRIDAZIN-7-YL)OXY)METHYL)-N-METHYLPYRIDINE-2-CARBOXAMIDE', '4-({[4-(4-Chloroanilino)furo[2,3-d]pyridazin-7-yl]oxy}methyl)-N-methylpyridine-2-carboxamide', 'Telatinib - BAY 57-9352', 'BAY 579352', 'FT-0674832', 'Telatinib', 'Telatinib', '332012-40-5']	409.094167	2.19193	both	mcebio	pluskal_mce_1D2_J18_id
RMAMGGNACJHXHO-UHFFFAOYSA-N	RMAMGGNACJHXHO	CC(=O)c1cc([N+](=O)[O-])c(Sc2c(F)cc(F)cc2)s1	CC(=O)c1cc([N+](=O)[O-])c(Sc2c(F)cc(F)cc2)s1	1247819-59-5	['1247819-59-5', 'P22077', 'P 22077', '1-[5-(2,4-Difluoro-phenylsulfanyl)-4-nitro-thiophen-2-yl]-ethanone', 'CHEMBL2159498', '1-(5-((2,4-Difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone', '1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone', '1-(5-(2,4-difluorophenylthio)-4-nitrothiophen-2-yl)ethanone', '1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl)ethan-1-one', '1-{5-[(2,4-Difluorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one', 'P-22077', 'SCHEMBL2680945', 'DTXSID40677376', 'HMS3653G09', 'BCP07858', 'EX-A1445', 'BDBM50393440', 'MFCD22580421', 's7133', 'AKOS024458186', 'CCG-267643', 'CS-1860', 'NCGC00263556-10', 'AC-32695', 'AS-55923', 'DA-46729', 'HY-13865', 'SW219709-1', 'C71981', 'EN300-6492974', 'A899043', 'Z1614727651', '1-[5-(2,4-difluorophenyl)sulfanyl-4-nitro-2-thienyl]ethanone', '1-[5-[(2,4-Difluorophenyl)thio]-4-nitro-2-thienyl]ethanon', '1-[5-[(2,4-Difluorophenyl)thio]-4-nitro-2-thienyl]ethanone', '1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl) ethanone', '1-{5-[(2,4-DIFLUOROPHENYL)SULFANYL]-4-NITROTHIOPHEN-2-YL}ETHANONE', '1-[5-[(2,4-Difluorophenyl)thio]-4-nitro-2-thienyl]-ethanone', 'FT-0707469', 'EC-000.2542', 'J3.502.624J', '1247819-59-5', 'P 22077', '1247819-59-5']	314.983542	3.636960000000001	missing	mcebio	pluskal_mce_1D2_J18_id
NHFDRBXTEDBWCZ-ZROIWOOFSA-N	NHFDRBXTEDBWCZ	Cc1c(CCC(=O)O)c(C)c(C=C2C(=O)Nc3ccccc23)[nH]1	Cc1c(CCC(=O)O)c(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1	Orantinib	['Orantinib', '252916-29-3', '210644-62-5', 'TSU-68', 'SU-6668', 'SU6668', 'SU 6668', 'Orantinib [INN]', '(Z)-3-(2,4-dimethyl-5-((2-oxoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid', 'NSC 702827', '3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid', 'TSU 68', 'Orantinib (SU6668)', '2,4-Dimethyl-5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-pyrrole-3-propanoic acid', 'NSC-702827', 'CHEMBL274654', 'TSU-68 (Random Configuration)', 'PDGFR Tyrosine Kinase Inhibitor VI, SU6668', '9RL37ZZ665', '3-(2,4-dimethyl-5-{[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid', '3-(4-(2-Carboxyethyl)-3,5-dimethylpyrrol-2-methylidenyl)-2-indolinone', 'TSU68', '1H-Pyrrole-3-propanoic acid, 5-[(Z)-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-', '3-(2,4-Dimethyl-5-((2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-1H-pyrrol-3-yl)propionic acid', '3-{2,4-Dimethyl-5-[(Z)-(2-Oxo-1,2-Dihydro-3h-Indol-3-Ylidene)methyl]-1h-Pyrrol-3-Yl}propanoic Acid', 'Orantinibum', '3-(2,4-Dimethyl-5-(2-oxo-1,2-dihydroindol-3-ylidenemethyl)-1H-pyrrol-3-yl)propionic acid', '5-((1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-propanoic acid', '245036-27-5', '1H-Pyrrole-3-propanoic acid, 5-((1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-', 'Orantinib (TSU-68)', 'UNII-9RL37ZZ665', 'TUS-68', '(Z)-3-(2,4-Dimethyl-5-((2-oxoindolin-3-ylidene)-methyl)-1H-pyrrol-3-yl)propanoic acid', '1044712-39-1', '1H-Pyrrole-3-propanoic acid, 5-((Z)-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-', 'SU006668', 'Orantinib; SU-6668', 'ORANTINIB [WHO-DD]', '3-(2,4-Dimethyl-5-((2-oxoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid', 'MLS006011090', 'SCHEMBL134661', 'BDBM4811', 'GTPL7816', 'SCHEMBL26193119', 'EX-A471', 'BCPP000059', 'DTXSID101017164', 'HMS3413J06', 'HMS3677J06', 'Orantinib (TSU-68, SU6668)', 'TSU-68 (SU6668, Orantinib)', 'MFCD09743433', 'NSC702827', 'NSC763929', 'NSC800809', 's1470', 'AKOS024457561', 'CCG-267578', 'CS-0197', 'DB12072', 'NSC-763929', 'NSC-800809', 'NCGC00387029-01', 'AC-25028', 'AS-16238', 'BT162331', 'HY-10517', 'SMR004702878', 'Pdgfr tyrosine kinase inhibitor vi,su6668', 'NS00069381', 'SW219790-1', 'A879274', 'J-013813', 'J-502593', 'BRD-K55966568-001-01-3', 'Q27088210', 'PDGFR Tyrosine Kinase Inhibitor VI, SU6668 - CAS 210644-62-5', '3-[2, 4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid', '3-[2,4-dimethyl-5-[(Z)-(2-oxoindolin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid', '5-[1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-propanoic acid', '(z)-3-[2,4-dimethyl-5-(2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-1h-pyrrol-3-yl]-propionic acid', '1H-Pyrrole-3-propanoicacid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-', '3-(2,4-DIMETHYL-5-(((3Z)-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-1H-PYRROL-3-YL)PROPANOIC ACID', '3-(2,4-dimethyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid', '5-((Z)-1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-propanoic acid', 'TSU-68 - SU6668', 'SU-6597', 'EC-000.2125', 'SU6668; TSU-68', 'Orantinib', 'Orantinib', '252916-29-3']	310.131742	2.48728	missing	mcebio	pluskal_mce_1D2_J18_id
NPTIPEQJIDTVKR-STQMWFEESA-N	NPTIPEQJIDTVKR	c1cc2c3c(c1)C1CCCC1CN3CCNC2	c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2	Vabicaserin	['Vabicaserin', 'Vabicaserin [INN]', '620948-93-8', 'UNII-WD9550HPNL', '887258-95-9', 'WD9550HPNL', 'Cyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine, 1,2,3,4,6,6a,7,8,9,9a-decahydro-, (6aR,9aS)-', 'Cyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine, 4,5,6,7,9,9a,10,11,12,12a-decahydro-, (9aR,12aS)-rel-(-)-', '(-)-(9aR*,12aS*)-4,5,6,7,9,9a,10,11,12,12a-decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine', '(-)-Vabicaserin', 'VABICASERIN [WHO-DD]', 'SCHEMBL2980790', 'CHEMBL2110670', 'DTXSID601336565', 'BDBM50076216', 'DB12071', '(-)-(9Ar*,12as*)-4,5,6,7,9,9a,10,11,12,12a-decahydrocyclopenta(4,5)pyrido(3,2,1- jk)(1,4)benzodiazepine', 'NS00071905', 'A936771', 'Q7907856', 'cis-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta[c][1,4]diazepino[6,7,1-ij]quinoline', '(9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta[4,5]pyrido[3,2,1-jk][1,4]benzodiazepine', '(9ar,12as)-4,5,6,7,9,9a,10,11,12,12a-decahydrocyclopenta[c][1,4]diazepino[6,7,1-ij]quinoline', 'Cyclopenta[4,5]pyrido[3,2,1-jk][1,4]benzodiazepine, 4,5,6,7,9,9a,10,11,12,12a-decahydro-, (9aR,12aS)-', '887258-94-8', 'Vabicaserin hydrochloride', 'Vabicaserin HCl', 'SCA-136', 'SCA 136', '620948-34-7', 'Vabicaserin hydrochloride [USAN]', 'Vabicaserin hydrochloride (SCA 136)', '2759C7222C', '887258-94-8 (HCl)', 'Vabicaserin hydrochloride (USAN)', '(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;hydrochloride', '(9ar,12as)-4,5,6,7,9,9a,10,11,12,12a-decahydrocyclopenta[c][1,4]diazepino[6,7,1-ij]quinoline hydrochloride', 'UNII-2759C7222C', 'SCHEMBL5477721', 'CHEMBL2104991', 'DTXSID70977679', 'SCA 136SCA 136', 'MS-23744', 'VABICASERIN HYDROCHLORIDE [WHO-DD]', 'HY-111200', 'CS-0034625', 'PF-5208769', 'PF-05208769', 'D06660', 'Q27254166', '(-)-(9AR*,12AS*)-4,5,6,7,9,9A,10,11,12,12A-DECAHYDROCYCLOPENTA(4,5)PYRIDO(3,2,1-JK)(1,4)BENZODIAZEPINE MONOHYDROCHLORIDE', '(12R,16S)-7,10-diazatetracyclo[8.6.1.0?,??.0??,??]heptadeca-1,3,5(17)-triene hydrochloride', '4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta[c][1,4]diazepino[6,7,1-ij]quinoline--hydrogen chloride (1/1)', 'CYCLOPENTA(4,5)PYRIDO(3,2,1-JK)(1,4)BENZODIAZEPINE, 4,5,6,7,9,9A,10,11,12,12A-DECAHYDRO-, HYDROCHLORIDE (1:1), (9AR,12AS)-', 'CYCLOPENTA(4,5)PYRIDO(3,2,1-JK)(1,4)BENZODIAZEPINE, 4,5,6,7,9,9A,10,11,12,12A-DECAHYDRO-, MONOHYDROCHLORIDE, (9AR,12AS)-REL-(-)-', 'Vabicaserin', 'Vabicaserin hydrochloride', '887258-94-8']	228.162649	2.00347	positive	mcebio	pluskal_mce_1D2_J18_id
HLKYSQGBIIIQJN-UHFFFAOYSA-N	HLKYSQGBIIIQJN	CC(C)(O)c1cc2c(cc1)n(-c1cccc(-c3ccccc3C#N)c1)cn2	CC(C)(O)c1cc2c(cc1)n(-c1cccc(-c3ccccc3C#N)c1)cn2	951650-22-9	"['951650-22-9', 'NS 11394', 'NS11394', 'NS-11394', '2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile', '1PTH9FK74J', 'CHEMBL4476044', ""(1,1'-Biphenyl)-2-carbonitrile, 3'-(5-(1-hydroxy-1-methylethyl)-1H-benzimidazol-1-yl)-"", ""3'-(5-(2-Hydroxypropan-2-yl)-1H-benzo[d]imidazol-1-yl)-[1,1'-biphenyl]-2-carbonitrile"", 'UNII-1PTH9FK74J', 'SCHEMBL1668456', 'DTXSID60587781', 'BCP23679', 'EX-A4543', 'BDBM50526865', 'MFCD14635200', 's6755', ""3'-(5-(1-hydroxy-1-methylethyl)benzoimidazol-1-yl)biphenyl-2-carbonitrile"", 'AKOS026750336', 'BCP9000995', 'CS-3883', ""3'-[5-(1-HYDROXY-1-METHYL-ETHYL)-BENZOIMIDAZOL-1-YL]-BIPHENYL-2-CARBONITRILE"", 'NCGC00386556-01', 'AC-35240', 'HY-11048', 'MS-25493', 'A902836', 'Q6955222', '2-{3-[5-(2-hydroxypropan-2-yl)-1H-1,3-benzodiazol-1-yl]phenyl}benzonitrile', ""3'-(5-(2-hydroxypropan-2-yl)-1H-benzo[d]imidazol-1-yl)biphenyl-2-carbonitrile"", ""3'-[5-(2-HYDROXYPROPAN-2-YL)-1,3-BENZODIAZOL-1-YL]-[1,1'-BIPHENYL]-2-CARBONITRILE"", '951650-22-9', 'NS11394', '951650-22-9']"	353.152812	3.683710000000002	positive	mcebio	pluskal_mce_1D2_J18_id
VYXFEFOIYPNBFK-UHFFFAOYSA-N	VYXFEFOIYPNBFK	c1cc(-c2n[nH]nc2)cnc1	c1cc(-c2n[nH]nc2)cnc1	120241-79-4	['120241-79-4', '3-TYP', '3-(1H-1,2,3-triazol-4-yl)pyridine', 'Pyridine(3-TYP)', '3-(1H-1,2,3-triazol-4-yl) pyridine', 'CHEMBL373134', 'MFCD25956467', 'Pyridine, 3-(1H-1,2,3-triazol-5-yl)-', 'Pyridine,3-(1H-1,2,3-triazol-4-yl)- (9CI)', '3-(2H-triazol-4-yl)pyridine', '3-(1H-1,2,3-triazol-5-yl)pyridine', 'pyridin-3-yl-triazole', 'SCHEMBL503720', 'BDBM17471', 'VYXFEFOIYPNBFK-UHFFFAOYSA-N', '4-(3-Pyridyl)-1,2,3-triazole', 'BCP25686', 'EX-A1508', 'BDBM50551581', 'AKOS027253906', 'CCG-266179', 'CS-7841', 'AC-32658', 'DS-10342', 'PD064912', 'SY297064', '3-(2H-Triazol-4-yl)pyridine (3-TYP)', 'DB-278265', 'HY-108331', 'S8628', '3-(2H-1,2,3-TRIAZOL-4-YL)PYRIDINE', 'P14037', 'PYRIDINE, 3-(2H-1,2,3-TRIAZOL-4-YL)-', '159792-50-4', '4-(3-Pyridinyl)-1H-1,2,3-triazole', 'FT-0699664', '120241-79-4', '3-TYP', '120241-79-4']	146.059246	0.4866799999999998	both	mcebio	pluskal_mce_1D2_J18_id
LEEIJTHMHDMWLJ-CQSZACIVSA-N	LEEIJTHMHDMWLJ	CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1c(Cl)cc(F)cc1	CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1c(Cl)cc(F)cc1	Resatorvid	['Resatorvid', '243984-11-4', 'TAK-242', 'Resatorvid [INN]', 'TAK242', 'CLI-095', 'Resatorvid (tak-242)', 'CHEMBL225157', 'H2MZ648C31', '(r)-ethyl 6-(n-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-enecarboxylate', 'ethyl (R)-6-(N-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-ene-1-carboxylate', 'TAK 242', 'ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate', 'UNII-H2MZ648C31', 'TAK-242; CLI-095', 'MFCD11046362', 'Resatorvid; TAK 242', 'Resatorvid; TAK-242', 'TAK-242 (Resatorvid)', 'SCHEMBL872197', 'GTPL9036', 'CLI-095TAK-242', 'DTXSID00947269', 'AMY14748', 'EX-A3158', 'BDBM50155929', 'NSC839697', 's7455', 'AKOS027250774', 'CS-0408', 'DB05943', 'NSC-839697', 'AC-31498', 'AS-56190', 'HY-11109', 'NS00071029', 'A904215', 'Q27088534', '(r)-ethyl6-(n-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-enecarboxylate', 'ETHYL (6R)-6-((2-CHLORO-4-FLUOROPHENYL)SULFAMOYL)CYCLOHEX-1-ENE-1-CARBOXYLATE', 'ethyl (6r)-6-[n-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate', '(6R)-6-[[(2-Chloro-4-fluorophenyl)amino]sulfonyl]-1-cyclohexene-1-carboxylic acid ethyl ester;TAK-242', 'Resatorvid', 'Resatorvid', '243984-11-4']	361.055085	2.8821900000000014	negative	mcebio	pluskal_mce_1D2_J18_id
DTEKTGDVSARYDS-UHFFFAOYSA-N	DTEKTGDVSARYDS	CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C	CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C	BI-D1870	['BI-D1870', '501437-28-1', '2-((3,5-difluoro-4-hydroxyphenyl)amino)-8-isopentyl-5,7-dimethyl-7,8-dihydropteridin-6(5H)-one', 'BI-D 1870', '2-(3,5-difluoro-4-hydroxyanilino)-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one', '2-[(3,5-DIFLUORO-4-HYDROXYPHENYL)AMINO]-7,8-DIHYDRO-5,7-DIMETHYL-8-(3-METHYLBUTYL)-6(5H)-PTERIDINONE', '2-((3,5-difluoro-4-hydroxyphenyl)amino)-8-isopentyl-5,7-dimethyl-7,8-dihydropteridin-6(5H)-one.', 'WLN44M8WHJ', 'CHEMBL573107', 'GTPL8038', 'SCHEMBL13881333', 'BDBM25017', 'BID1870', 'DTXSID40648506', 'BCPP000343', 'HMS3244C11', 'HMS3244C12', 'HMS3244D11', 'HMS3651D17', 'HMS3674C15', 'BCP01977', 'EX-A2471', 'MFCD11223662', 'NSC747342', 's2843', 'AKOS015918879', 'BCP9000401', 'CCG-268540', 'CS-1243', 'NSC-747342', 'SB19282', '6(5H)-Pteridinone, 2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dihydro-5,7-dimethyl-8-(3-methylbutyl)-', 'AC-32826', 'AS-16192', 'HY-10510', 'DB-071116', 'SW219252-1', 'BI-D1870 is known as an inhibitor of RSK1-4.', 'J-505744', 'Q27075243', '2-(3,5-Difluoro-4-hydroxy-phenylamino)-5,7-dimethyl-8-(3-methyl-butyl)-7,8-dihydro-5H-pteridin-6-one', '2-(3,5-Difluoro-4-hydroxyanilino)-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one', '2-(3,5-difluoro-4-hydroxyphenylamino)-8-isopentyl-5,7-dimethyl-7,8-dihydropyrido[2,3-d]pyrimidin-6(5H)-one', '2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-5,6,7,8-tetrahydropteridin-6-one', '2-[(3,5-DIFLUORO-4-HYDROXYPHENYL)AMINO]-5,7-DIMETHYL-8-(3-METHYLBUTYL)-7H-PTERIDIN-6-ONE', '2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dihydro-5,7-dimethyl-8-(3-methylbutyl)-6(5h)-pteridone', 'BI-D-1870', 'FT-0720677', 'BI-D1870', 'BI-D1870', '501437-28-1']	391.181981	1.4365499999999998	positive	mcebio	pluskal_mce_1D2_J19_id
FMETVQKSDIOGPX-UHFFFAOYSA-N	FMETVQKSDIOGPX	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1	Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1	213743-31-8	['213743-31-8', 'RK-24466', '7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine', 'KIN001-051', '7-CYCLOPENTYL-5-(4-PHENOXY)PHENYL-7H-PYR', 'RK 24466', '7-Cyclopentyl-5-(4-phenoxy)phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine', 'MFCD04974490', 'KIN 001-51', '7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', 'CHEMBL47940', '7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine', '4-Amino-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl-Cyclopentane', '7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3d]pyrimidin-4-ylamine', '3gen', '3vry', 'B43', 'NCGC00015280-01', 'Lopac-C-8863', 'Lopac0_000450', 'MLS002153184', 'SCHEMBL378454', 'GTPL6003', 'DTXSID90424958', 'CHEBI:180499', 'HMS2232E04', 'HMS3229G15', 'HMS3261I22', 'HMS3371C06', 'HMS3749G17', 'Tox21_500450', 'BDBM50092228', '4-Amino-7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine', 'AKOS037648871', 'CCG-204542', 'CS-8050', 'LP00450', 'RK24466', 'SDCCGSBI-0050435.P003', 'KIN 001-51;Lck inhibitor ;C8863', 'NCGC00015280-02', 'NCGC00015280-03', 'NCGC00015280-04', 'NCGC00015280-05', 'NCGC00015280-06', 'NCGC00015280-12', 'NCGC00093866-01', 'NCGC00093866-02', 'NCGC00261135-01', 'BS-15903', 'Lck Inhibitor - CAS 213743-31-8', 'SMR001230675', 'SY285017', 'HY-108318', 'KIN 001-51KIN 001-51', 'EU-0100450', 'S0020', 'C 8863', 'N16945', 'SR-01000075852', 'J-014016', 'SR-01000075852-1', 'Q27079373', '7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2, 3-d]pyrimidin-4-amine', '7-Cyclopentyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine', '7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-4-ylamine', '7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3d] pyrimidin-4-ylamine', '7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine, >=98% (HPLC)', 'A16923', '4-Amino-5-(4-phenoxyphenyl)-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine', '213743-31-8', 'RK-24466', '213743-31-8']	370.179361	3.4740300000000026	positive	mcebio	pluskal_mce_1D2_J19_id
OZPFIJIOIVJZMN-SFHVURJKSA-N	OZPFIJIOIVJZMN	CNC(=O)c1cc2c(cc1)cc(C1(O)CCn3cncc31)cc2	CNC(=O)c1cc2c(cc1)cc([C@@]1(O)CCn3cncc31)cc2	Orteronel	['Orteronel', '566939-85-3', 'TAK 700', 'TAK-700', '(S)-Orteronel', '(S)-6-(7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide', 'UE5K2FNS92', 'TAK700', 'CHEMBL1921976', '566939-85-3 (s-isomer)', '6-[(7S)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide', 'TAK-700 (S-form)', '6-((7S)-7-Hydroxy-6,7-dihydro-5H-pyrrolo(1,2-c)imidazol-7-yl)-N-methyl-2-naphthalenecarboxamide', '6-((7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo(1,2-c)imidazol-7-yl)-N-methyl-2-naphthamide', 'Orteronel [INN]', '6-[(7S)-7-HYDROXY-6,7-DIHYDRO-5H-PYRROLO[1,2-C]IMIDAZOL-7-YL]-N-METHYL-2-NAPHTHALENECARBOXAMIDE', 'Orteronel [USAN:INN]', 'UNII-UE5K2FNS92', '6-[(7s)-7-hydroxy-6,7-dihydro-5h-pyrrolo[1,2-c]imidazol-7-yl]-N-methyl-2-naphthamide', 'ORTERONEL [JAN]', 'Orteronel (JAN/USAN)', 'ORTERONEL [USAN]', 'ORTERONEL [WHO-DD]', 'SCHEMBL6126076', '566939-85-3,Orteronel', 'EX-A159', '(R)-6-(7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide', 'csa:566939-85-3;Orteronel', 'DTXSID001319121', 'HMS3750I13', 'Orteronel,CAS:566939-85-3', 'BDBM50358201', 'AKOS030526849', 'CS-0580', 'DB12066', 'SB16686', 'NCGC00378767-02', 'AS-74591', 'HY-10505', 'NS00069633', 'D10146', 'A869867', 'J-523835', '2-NAPHTHALENECARBOXAMIDE, 6-((7S)-6,7-DIHYDRO-7-HYDROXY-5H-PYRROLO(1,2-C)IMIDAZOL-7-YL)-N-METHYL-', '6-[(7S)-6,7-dihydro-7-hydroxy-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methyl-2-naphthalenecarboxamide', '6-[(7S)-7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide', '6-[(7S)-7-Hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methyl-2-naphthalenecarboxamide;Orteronel', '6-[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide', 'TAK-700 - Orteronel', 'Orteronel', 'Orteronel', '566939-85-3']	307.132077	1.44295	positive	mcebio	pluskal_mce_1D2_J19_id
FCNQMDSJHADDFT-WNSKOXEYSA-N	FCNQMDSJHADDFT	COc1cccc(C(Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)C(C)NC(=O)C(F)(F)F)c1	COc1cccc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C(F)(F)F)c1	AZD-5423	['AZD-5423', 'AZD5423', '1034148-04-3', '2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]acetamide', 'AZD 5423', 'CHEMBL4072756', '641H0Q518W', '2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide', '2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)propan-2-yl)acetamide', '2,2,2-Tris(Fluoranyl)-~{n}-[(1~{r},2~{s})-1-[1-(4-Fluorophenyl)indazol-5-Yl]oxy-1-(3-Methoxyphenyl)propan-2-Yl]ethanamide', '2,2,2-TRIFLUORO-N-((1R,2S)-1-(1-(4-FLUOROPHENYL)INDAZOL-5-YL)OXY-1-(3-METHOXYPHENYL)PROPAN-2-YL)ACETAMIDE', 'SCHEMBL524607', 'GTPL13017', 'DTXSID40145823', 'AZD 5423 [WHO-DD]', 'Acetamide, 2,2,2-trifluoro-N-[(1S,2R)-2-[[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy]-2-(3-methoxyphenyl)-1-methylethyl]-;Acetamide, 2,2,2-trifluoro-N-[(1S,2R)-2-[[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy]-2-(3-methoxyphenyl)-1-methylethyl]-', 'EX-A5022', 'BDBM50250112', 'AKOS040741197', 'DB12280', 'compound 1b [PMID: 28937774]', 'CID 24825740', 'MS-29055', 'HY-108243', 'CS-0027671', 'NS00073075', 'A856171', 'Q15408423', '8W8', 'AZD-5423', 'AZD5423', '1034148-04-3']	487.151904	3.762340000000002	both	mcebio	pluskal_mce_1D2_J19_id
MTJHLONVHHPNSI-IBGZPJMESA-N	MTJHLONVHHPNSI	CCCC(Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1	CCC[C@H](Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1	LEXIBULIN	"['LEXIBULIN', '917111-44-5', 'CYT997', 'CYT-997', 'CYT 997', 'CYT997 (Lexibulin)', 'lexibulin (CYT997)', '(S)-1-Ethyl-3-(2-methoxy-4-(5-methyl-4-((1-(pyridin-3-yl)butyl)amino)pyrimidin-2-yl)phenyl)urea', '2GTU230HA1', 'Lexibulin (USAN)', 'LEXIBULIN [USAN]', 'Lexibulin hydrochloride', 'Lexibulin [INN]', '1-Ethyl-3-(2-methoxy-4-(5-methyl-4-(((1S)-1-(pyridin-3-yl)butyl)amino)pyrimidin-2-yl)phenyl)urea', ""Urea, N-ethyl-n'-(2-methoxy-4-(5-methyl-4-(((1S)-1-(3-pyridinyl)butyl)amino)-2-pyrimidinyl)phenyl)-"", '1-Ethyl-3-[2-Methoxy-4-(5-Methyl-4-{[(1s)-1-(Pyridin-3-Yl)butyl]amino}pyrimidin-2-Yl)phenyl]urea', ""n-ethyl-n'-(2-methoxy-4-(5-methyl-4-(((1s)-1-(3-pyridinyl)butyl)amino)-2-pyrimidinyl)phenyl)urea"", ""N-ethyl-N'-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]urea"", 'Lexibulin [USAN:INN]', 'UNII-2GTU230HA1', 'C24H30N6O2', ""N-Ethyl-N'-[2-methoxy-4-(5-methyl-4-{[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl)phenyl]urea"", ""N-Ethyl-N'-[2-methoxy-4-(5-methyl-4-{[(1S)-1-pyridin-3-ylbutyl]amino}pyrimidin-2-yl)phenyl]urea"", 'Lexibulin; CYT-997', 'Cyr997', 'LEXIBULIN [WHO-DD]', 'MLS006011265', 'CHEMBL552212', 'SCHEMBL1122311', 'CHEBI:95005', 'DTXSID10238675', 'MTJHLONVHHPNSI-IBGZPJMESA-N', 'EX-A2196', 'NSC758488', 's2195', 'AKOS027422819', 'BCP9000572', 'CCG-269069', 'CS-3599', 'NSC-758488', 'NCGC00346574-01', 'AC-32853', 'AS-55883', 'HY-10498', 'SMR004703016', 'SW220198-1', 'C77138', 'D10073', 'A857768', 'J-523569', 'BRD-K23363278-001-01-3', 'Q27166766', '1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridyl)butyl]amino]pyrimidin-2-yl]phenyl]urea', 'LXL', ""N-Ethyl-N'-[2-methoxy-4-(5-methyl-4-{[(1S)1-pyridin-3-ylbutyl]amino}pyrimidin-2-yl)phenyl]urea"", ""N-Ethyl-N'-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]urea;Lexibulin"", '1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea', 'LEXIBULIN', 'Lexibulin', '917111-44-5']"	434.243024	3.2372500000000013	both	mcebio	pluskal_mce_1D2_J19_id
ZLVXBBHTMQJRSX-VMGNSXQWSA-N	ZLVXBBHTMQJRSX	CC(C)C(CN1CCC(C)(c2cc(O)ccc2)C(C)C1)NC(=O)C1Cc2c(cc(O)cc2)CN1	CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1	JDTic	['JDTic', '361444-66-8', 'Rti-jdtic', '3C6FZ6UXC8', 'CHEMBL415247', '(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', '(R)-7-hydroxy-N-((S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', '(3R)-7-Hydroxy-N-((2S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', '(3r)-7-Hydroxy-N-{(2s)-1-[(3r,4r)-4-(3-Hydroxyphenyl)-3,4-Dimethylpiperidin-1-Yl]-3-Methylbutan-2-Yl}-1,2,3,4-Tetrahydroisoquinoline-3-Carboxamide', '3-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro-7-hydroxy-N-((1S)-1-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-2-methylpropyl)-, (3R)-', '(3r)-7-hydroxy-n-((1s)-1-[[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-2-methylpropyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide', '(3R)-7-HYDROXY-N-((1S)-1-{[(3R,4R)-4-(3-HYDROXYPHENYL)-3,4-DIMETHYL-1-PIPERIDINYL]METHYL}-2-METHYLPROPYL)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXAMIDE', '(3R)-7-Hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide', '(3r)-7-hydroxy-n-[(1s)-1-{[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide', 'JDC', 'CS-0537', 'UNII-3C6FZ6UXC8', 'GTPL7362', 'SCHEMBL3894627', 'DTXSID70433301', 'ZLVXBBHTMQJRSX-VMGNSXQWSA-N', '7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid {1-[4-(3-hydroxy-phenyl)-3,4-dimethyl-piperidin-1-ylmethyl]-2-methyl-propyl}-amide', 'AMY23740', 'EX-A3812', 'BDBM50130563', 'AKOS027263824', 'compound 10 [PMID: 11495579]', 'NCGC00378654-01', 'HY-10486', 'A924020', 'Q909405', 'atrans-(3R,4R)-dimethyl-4-(3-hydroxyphenyl) piperidine', '(3R)-1,2,3,4-Tetrahydro-7-hydroxy-N-[(1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-2-methylpropyl]-3-isoquinolinecarboxamide', '(3R)-7-hydroxy-N-(1S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl-2-methylpropyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide', '7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid {(S)-1-[(3R,4R)-4-(3-hydroxy-phenyl)-3,4-dimethyl-piperidin-1-ylmethyl]-2-methyl-propyl}-amide', '785835-79-2', 'JDTic (dihydrochloride)', 'JDTic dihydrochloride', 'JDTic 2HCl', 'Jdtic hydrochloride', 'VR27M77CW3', '785835-79-2 (HCl)', '(3R)-7-Hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide dihydrochloride', '(3R)-7-Hydroxy-N-((1S)-1-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidyl)methyl)-2-methyl-propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride', '3-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro-7-hydroxy-N-((1S)-1-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-2-methylpropyl)-, hydrochloride (1:2), (3R)-', 'UNII-VR27M77CW3', 'DTXSID70735337', 'CS-0538', 'HY-10487', 'MS-29933', 'F84481', '(3R)-7-hydroxy-?N-((1S)-1-{[(3R,4R)-4- (3-hydroxyphenyl)- 3,4-dimethylpiperidin- 1-yl]methyl}- 2-methylpropyl)- 1,2,3,4- pound not tetrahydroisoquinoline- 3- pound not (hydrochloride)', '(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride', '(3R)-7-Hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide--hydrogen chloride (1/2)', 'JDTic', 'JDTic (dihydrochloride)', '785835-79-2']	465.299142	2.4636500000000003	both	mcebio	pluskal_mce_1D2_J19_id
SRPNQDXRVRCTNK-UHFFFAOYSA-N	SRPNQDXRVRCTNK	CC(C)(C)C(=O)NCCCC(=O)O	CC(C)(C)C(=O)NCCCC(=O)O	Pivagabine	['Pivagabine', '69542-93-4', '4-Pivalamidobutanoic acid', '4-[(2,2-dimethylpropanoyl)amino]butanoic acid', 'CXB-722', 'Pivagabine [INN]', '4-(2,2-dimethylpropanoylamino)butanoic acid', 'CXB722', '4-Pivalamidobutyric acid', 'C53SV0WO4V', 'DTXSID3046162', 'Pivagabine (INN)', '4-(2,2-DIMETHYLPROPIONYLAMINO)BUTYRIC ACID', 'NCGC00160457-01', 'DTXCID1026162', 'Tonerg', 'CAS-69542-93-4', '4-Pivalamidobutanoicacid', 'SR-01000945179', 'N-Trimethylacetyl-4-aminobutyric acid', 'UNII-C53SV0WO4V', 'EINECS 274-038-3', '4-(2,2-dimethylpropanamido)butanoic acid', '4-Pivalamido-butyric acid', 'PIVAGABINE [MART.]', 'PIVAGABINE [WHO-DD]', 'SCHEMBL96152', 'Butyric acid, 4-pivalamido-', 'N-Pivaloyl-4-aminobutyric acid', 'CHEMBL1870796', 'NIOSH/ET6170000', 'CHEBI:134834', 'Tox21_111827', 'MFCD00868454', 'AKOS000127419', 'Tox21_111827_1', 'DB12951', 'NCGC00160457-02', 'MS-23012', 'HY-108295', 'CS-0028165', 'ET61700000', 'FT-0744708', 'NS00036883', '4-((2,2-Dimethylpropionyl)amino)butyric acid', 'EN300-27463', 'D07342', 'A866811', 'J-514186', 'Q7199622', 'SR-01000945179-1', 'SR-01000945179-2', '4-(2 pound not2-dimethylpropanoylamino)butanoic acid', 'Z85888809', 'Butanoic acid, 4-((2,2-dimethyl-1-oxopropyl)amino)-', 'ACT10073', 'DA-18317', '4- (2,2-Dimethylpropionylamino)butyric acid', 'Pivagabine', 'Pivagabine', '69542-93-4']	187.120843	1.0134999999999998	both	mcebio	pluskal_mce_1D2_J19_id
RYTGHNMOSCSWJT-UHFFFAOYSA-N	RYTGHNMOSCSWJT	Cc1cccn2c(=O)c3c(nc12)n(CCc1ccccc1)c(=N)c(C(=O)NCCCN1CCOCC1)c3	Cc1cccn2c(=O)c3c(nc12)n(CCc1ccccc1)c(=N)c(C(=O)NCCCN1CCOCC1)c3	SPOP-IN-6b	"['SPOP-IN-6b', '2136270-20-5', ""2-Imino-10-methyl-N-(3-morpholinopropyl)-5-oxo-1-phenethyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide"", ""2-Imino-10-methyl-N-(3-morpholinopropyl)-5-oxo-1- phenethyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'- d]pyrimidine-3-carboxamide"", 'd]pyrimidine-3-carboxamide', 'CHEMBL4453001', 'EX-A5395', 'AKOS030261490', 'MS-29298', 'HY-122615', 'CS-0087523', 'G17240', ""phenethyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-"", '2-Imino-10-methyl-N-(3-morpholinopropyl)-5-oxo-1-', '6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide', '6-imino-11-methyl-N-[3-(morpholin-4-yl)propyl]-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0(3),?]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide', '6-imino-11-methyl-N-[3-(morpholin-4-yl)propyl]-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0(3),]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide', '6-imino-11-methyl-N-[3-(morpholin-4-yl)propyl]-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0,tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide', '6-imino-11-methyl-N-[3-(morpholin-4-yl)propyl]-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide', 'SPOP-IN-6b', 'SPOP-IN-6b', '2136270-20-5']"	500.253589	3.1249100000000025	positive	mcebio	pluskal_mce_1D2_J19_id
MNLHFGXIUJNDAF-UHFFFAOYSA-N	MNLHFGXIUJNDAF	Nc1nc2cccc(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)c2c(N)n1	Nc1nc2cccc(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)c2c(N)n1	1005504-62-0	['1005504-62-0', 'Rg3039', 'D-157495', 'RG3039(PF-06687859)', '2,4-Quinazolinediamine, 5-((1-((2,6-dichlorophenyl)methyl)-4-piperidinyl)methoxy)-', 'KSV93L7URW', 'RG-3039', 'PF-6687859 Free', 'CHEMBL4072132', 'D157495', '5-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine', 'PF-0668759', 'PF-6687859', 'PF-06687859', '5-((1-(2,6-dichlorobenzyl)piperidin-4-yl)methoxy)quinazoline-2,4-diamine', '2,4-Quinazolinediamine, 5-[[1-[(2,6-dichlorophenyl)methyl]-4-piperidinyl]methoxy]-', 'UNII-KSV93L7URW', '5-((1-(2,6-Dichlorobenzyl)piperidin-4-yl)methoxy)quinazoline-2,4-diaminedihydrochloride;5-((1-(2,6-Dichlorobenzyl)piperidin-4-yl)methoxy)quinazoline-2,4-diaminedihydrochloride', '5-[[1-[(2,6-Dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine;5-[[1-[(2,6-Dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine', '1466525-84-7', '5-({1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine', 'D 157495', 'RG-3039 FREE BASE', 'SCHEMBL2166498', 'DTXSID00143380', 'BCP08729', 'EX-A2971', 'BDBM50237200', 'AKOS025396466', 'CS-6976', 'AC-35200', 'BS-14159', 'HY-102020', 'S0063', 'F81693', 'PF-06687859/RG-3039', 'Q27282418', '5-(1-(2,6-DICHLOROBENZYL)-PIPERIDIN-4-YL)METHOXYQUINAZOLINE-2,4-DIAMINE', 'J3.522.777F', '1005504-62-0', 'RG3039', '1005504-62-0']	431.127966	2.6852400000000003	missing	mcebio	pluskal_mce_1D2_J19_id
QNZVBFMXWNWVKG-UHFFFAOYSA-N	QNZVBFMXWNWVKG	O=C(c1ccccc1)c1cc2c(cc1)nc(NC(=O)c1csc(C3CCN(c4c5sccc5ncn4)CC3)n1)[nH]2	O=C(c1ccccc1)c1cc2c(cc1)nc(NC(=O)c1csc(C3CCN(c4c5sccc5ncn4)CC3)n1)[nH]2	SC75741	['SC75741', '913822-46-5', '4-Thiazolecarboxamide, N-(6-benzoyl-1H-benzimidazol-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-yl-4-piperidinyl)-', 'SC-75741', 'N-(6-benzoyl-1H-benzimidazol-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-yl-4-piperidinyl)-4-thiazolecarboxamide', 'n-(6-benzoyl-1h-benzo[d]imidazol-2-yl)-2-(1-(thieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl)thiazole-4-carboxamide', 'CHEMBL393574', 'SCHEMBL2136321', 'HMS3653M06', 'BCP28754', 'EX-A1826', 's7273', 'AKOS032945136', 'CCG-270076', 'SB19538', 'NCGC00386335-01', 'AC-36195', 'AS-74877', 'HY-10496', 'SC75741?', 'DB-371165', 'CS-0002625', 'SW220215-1', 'SC-75741; SC 75741', 'N-(5-benzoyl-1H-1,3-benzodiazol-2-yl)-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-thiazole-4-carboxamide', 'N-(6-benzoyl-1H-1,3-benzodiazol-2-yl)-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-thiazole-4-carboxamide', 'N-(6-benzoyl-1H-benzimidazol-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-1,3-thiazole-4-carboxamide', 'A14278', 'SC75741', 'SC75741', '913822-46-5']	565.135465	4.054500000000003	both	mcebio	pluskal_mce_1D2_J19_id
IFWUBRBMMNTBRZ-UHFFFAOYSA-N	IFWUBRBMMNTBRZ	Cc1nn(C)c(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3c2ccc(S(=O)(=O)NC2(C)CC2)c3)c1	Cc1nn(C)c(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3c2ccc(S(=O)(=O)NC2(C)CC2)c3)c1	1945950-21-9	['1945950-21-9', 'PDD 00017273', 'PDD00017273 HCl', 'PDD00017273', '1-((1,3-Dimethyl-1H-pyrazol-5-yl)methyl)-N-(1-methylcyclopropyl)-3-((2-methylthiazol-5-yl)methyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', '1-[(2,5-Dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide', '1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide', 'CHEMBL4286938', 'SCHEMBL17825271', 'BCP31013', 'VCD95021', 's8862', 'AKOS030210969', 'MS-29552', 'PDD-00017273', 'HY-108360', 'CS-0028457', 'G15978', 'PDD00017273, >=98% (HPLC)', 'PDD 00017273; PDD00017273; PDD-17273; PDD 17273; PDD 17273', '1-[(2,5-DIMETHYLPYRAZOL-3-YL)METHYL]-3-[(2-METHYL-1,3-THIAZOL-5-YL)METHYL]-N-(1-METHYLCYCLOPROPYL)-2,4-DIOXOQUINAZOLINE-6-SULFONAMIDE', 'LQX', '1945950-21-9', 'PDD 00017273', '1945950-21-9']	514.145695	2.941950000000001	both	mcebio	pluskal_mce_1D2_J20_id
PZHNKPBYOPQTRG-OAHLLOKOSA-N	PZHNKPBYOPQTRG	O=C(C1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1	O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1	PF-06424439	['PF-06424439', '1469284-78-3', '[(3R)-1-[2-[1-(4-chloropyrazol-1-yl)cyclopropyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone', 'CHEMBL4098964', 'SCHEMBL15322997', 'PZHNKPBYOPQTRG-OAHLLOKOSA-N', 'BDBM215552', 'EX-A5493', 'AKOS040734393', 'NCGC00485074-01', 'HY-108341', 'CS-0028405', 'US9296745, 109-A', 'US9296745, 109-B', 'US9296745, 190', '(3R)-1-{2-[1-(4-chloropyrazol-1-yl)cyclopropyl]-1H-imidazo[4,5-b]pyridin-5-yl}-3-(pyrrolidine-1-carbonyl)piperidine', '(R)-(1-(2-(1-(4-chloro-1H-pyrazol-1-yl)cyclopropyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidin-3-yl)(pyrrolidin-1-yl)methanone', '1469284-79-4', 'PF-06424439 (methanesulfonate)', 'PF-06424439 Mesylate', 'PF-06424439 methanesulfonate', '1469284-79-4 (mesylate)', '[(3R)-1-[2-[1-(4-Chloro-1H-pyrazol-1-yl)cyclopropyl]-3H-imidazo[4,5-b]pyridin-5-yl]-3-piperidinyl]-1-pyrrolidinylmethanonemethanesulfonate', '[(3R)-1-[2-[1-(4-Chloro-1H-pyrazol-1-yl)cyclopropyl]-3H-imidazo[4,5-b]pyridin-5-yl]-3-piperidinyl]-1-pyrrolidinyl-methanone methanesulfonate', 'PF 06424439', 'CHEMBL4278523', 'SCHEMBL15322622', 'EX-A5493A', 'AKOS034831579', 'HY-108341A', 'MS-29901', 'CS-0068288', 'PF-06424439, >=98% (HPLC)', '(R)-(1-(2-(1-(4-chloro-1H-pyrazol-1-yl)cyclopropyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidin-3-yl)(pyrrolidin-1-yl)methanone methanesulfonate', '[(3R)-1-[2-[1-(4-Chloro-1H-pyrazol-1-yl)cyclopropyl]-3H-imidazo[4,5-b]pyridin-5-yl]-3-piperidinyl]-1-pyrrolidinylmethanone methanesulfonate', '[(3R)-1-[2-[1-(4-chloropyrazol-1-yl)cyclopropyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;methanesulfonic acid', 'PF-06424439', 'PF-06424439 (methanesulfonate)', '1469284-79-4']	439.188736	2.32026	both	mcebio	pluskal_mce_1D2_J20_id
XBJWOGLKABXFJE-UHFFFAOYSA-N	XBJWOGLKABXFJE	CCOC(=O)N1CSCC1C(=O)O	CCOC(=O)N1CSCC1C(=O)O	127657-29-8	['127657-29-8', '(Rac)-Telmesteine', '3-(Ethoxycarbonyl)thiazolidine-4-carboxylic acid', '3-Ethyl (-)-Thiazolidine-3,4-dicarboxylate', '3,4-Thiazolidinedicarboxylic Acid 3-Ethyl Ester', '3-ethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid', '3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid', 'Thiazolidine-3,4-dicarboxylic acid 3-ethyl ester', '3,4-Thiazolidinedicarboxylic acid, 3-ethyl ester', '3-ethyl(-)-thiazolidine-3,4-dicarboxylate', '(-)-3-Carbethoxythiazolidine-4-carboxylic Acid', 'CERAPP_48764', 'SCHEMBL1425417', 'CHEMBL4303350', 'DTXSID10869680', 'DTXSID90469485', 'BCP22729', 'MFCD04117921', 'AKOS000171247', 'AKOS027320110', 'AS-67726', 'HY-108285', 'CS-0028141', 'T1974', '3-(Ethoxycarbonyl)thiazolidine-4-carboxylicacid', 'D92556', 'EN300-697614', '(-)-3-Ethoxycarbonylthiazolidine-4-carboxylic Acid', '(-)-Thiazolidine-3,4-dicarboxylic Acid 3-Ethyl Ester', 'Z316101664', '3-(ETHOXYCARBONYL)-1,3-THIAZOLIDINE-4-CARBOXYLATE', '3-(Ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid, AldrichCPR', 'FT-0675154', '127657-29-8', '(Rac)-Telmesteine', '127657-29-8']	205.040879	0.6024	negative	mcebio	pluskal_mce_1D2_J20_id
INVGWHRKADIJHF-UHFFFAOYSA-N	INVGWHRKADIJHF	C[n+]1c2c3cc4c(cc3ccc2c2ccc3c(OCO3)c2c1)OCO4	C[n+]1c2c3cc4c(cc3ccc2c2ccc3c(OCO3)c2c1)OCO4	SANGUINARINE	"['SANGUINARINE', '2447-54-3', 'Pseudochelerythrine', 'Sanguinarin', 'sangvinarin', 'SANGUINARIUM', 'Veadent', 'Sangrovit', 'Dimethylenedioxy benzphenanthridine', 'UNII-AV9VK043SS', 'EINECS 219-503-3', 'AV9VK043SS', '[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-', 'Pseudochelerythrine;Sanguinarin', 'BRN 3915507', 'DTXSID0045204', 'CHEBI:17183', 'Benzophenanthridine alkaloid', 'DTXCID8025204', '(1,3)-Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 13-methyl-', '24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene', 'NCGC00015959-03', 'Sanguiritrin', 'CAS-2447-54-3', '13-Methyl[1,3]benzodioxolo[5,6-C][1,3]dioxolo[4,5-I]phenanthridin-13-Ium', '(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDINIUM, 13-METHYL-', ""13-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium"", 'pseudo-chelerythrine', 'UI5', 'y-Chelerythrine', 'SR-01000075650', '|x-Chelerythrine', '13-methyl(1,3)benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium', '13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium', ""13-methyl-2H,10H-(1,3)dioxolo(4,5-i)(1,3)dioxolo(4',5':4,5)benzo(1,2-c)phenanthridinium"", ""13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium"", 'sanguinarium-chloride', 'Spectrum_000259', 'Prestwick0_000987', 'Prestwick1_000987', 'Prestwick2_000987', 'Prestwick3_000987', 'Spectrum2_000724', 'Spectrum3_001148', 'Spectrum4_001838', 'Spectrum5_000635', 'Lopac-S-5890', 'SANGUINARINE [MI]', 'cid_5154', 'Lopac0_001108', 'BSPBio_001053', 'BSPBio_002675', 'KBioGR_002542', 'KBioSS_000739', 'MLS002154085', 'DivK1c_000495', 'SANGUINARINE [WHO-DD]', 'SCHEMBL123241', 'SPBio_000648', 'SPBio_002954', 'BPBio1_001159', 'CHEMBL417799', 'SCHEMBL17131945', 'BDBM25525', 'GTPL11563', 'KBio1_000495', 'KBio2_000739', 'KBio2_003307', 'KBio2_005875', 'KBio3_002175', 'INVGWHRKADIJHF-UHFFFAOYSA-N', 'NINDS_000495', 'HMS1571E15', 'HMS2098E15', 'BCP13614', 'EX-A5014', 'HY-N0052', 'Tox21_110268', 'NSC765394', 's9032', 'AKOS025311557', 'Tox21_110268_1', 'CCG-205184', 'compound 1 [PMID: 28621943]', 'CS-3818', 'NSC-765394', 'SDCCGMLS-0066612.P001', 'IDI1_000495', 'NCGC00015959-01', 'NCGC00015959-02', 'NCGC00015959-04', 'NCGC00015959-05', 'NCGC00015959-09', 'NCGC00015959-16', 'NCGC00160289-01', 'NCGC00160289-02', 'AC-34836', 'SMR001233394', 'SBI-0051077.P003', 'AB00053789', 'FT-0634289', 'NS00018310', 'C06162', 'E80766', 'AB00053789_04', 'Q347392', 'Q-100313', 'SR-01000075650-7', 'BRD-K66898851-001-03-7', '5-Methyl-2,3:7,8-bis(methylenedioxy)benzo[c]phenanthridinium(1+)', '13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium nitrate', '13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium(1+), 9CI', '24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21),23-nonaen-24-ium', '24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaen-24-ium', '24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0^{2,10.0^{4,8.0^{14,22.0^{17,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene', 'DB-046461', '5578-73-4', 'Sanguinarine (chloride)', 'SANGUINARINE CHLORIDE', 'Sanguinarium Chloride', 'Viadent', 'Sanguinarine chloride hydrate', 'Sanguinarine hydrochloride', '[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium,13-methyl-, chloride (1:1)', 'CHEMBL490129', '5578-73-4 (chloride)', 'B8Z8J4400H', 'Pseudochelerythrine chloride;Sanguinarium chloride', '(1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 13-methyl-, chloride', ""13-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium chloride"", 'Sanguinarine, chloride', 'Sanguinarium chloride [USAN:INN]', 'SANGUINARINECHLORIDE', 'Pseudochelerythrine chloride', 'UNII-B8Z8J4400H', 'MFCD00012126', 'Chelerythrine Chloride,(S)', 'SCHEMBL43290', 'HY-N0052A', 'DTXSID30971158', 'HMS3263M18', 'SANGUINARINE CHLORIDE [MI]', 'Sanguinarium chloride (USAN/INN)', 'SANGUINARIUM CHLORIDE [INN]', 'SANGUINARIUM CHLORIDE [USAN]', 'Tox21_501108', 'AKOS024457036', 'CCG-212462', 'CS-4784', 'FD10130', 'LP01108', 'NCGC00094379-01', 'NCGC00094379-02', 'NCGC00261793-01', 'AC-34926', 'LS-14752', 'DB-052796', 'EU-0101108', 'FT-0603674', 'D05799', 'S 5890', 'Sanguinarine chloride hydrate, >=98% (HPLC)', 'Q-100647', 'SR-01000075650-2', 'Q27274521', '[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-, chloride (1:1)', '13-Methyl-[1,3]-benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium chloride', '13-Methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i] phenanthridinium chloride', '13-Methyl-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium chloride', '24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0^{2,10.0^{4,8.0^{14,22.0^{17,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;chloride', '24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;chloride', 'Sanguinarin (chloride); Sanguinarium (chloride); Pseudochelerythrine (chloride)', 'SANGUINARINE', 'Sanguinarine (chloride)', '5578-73-4']"	332.091734	0.2932000000000001	positive	mcebio	pluskal_mce_1D2_J20_id
NMLMACJWHPHKGR-NCOIDOBVSA-N	NMLMACJWHPHKGR	O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Diquafosol	"['Diquafosol', '59985-21-6', 'UppppU', 'Diquafosol sodium', ""P1,P4-Bis(5'-uridyl) tetraphosphate"", 'INS-365', '[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate', 'Ins 365', 'CHEMBL221326', 'CHEBI:27791', '7828VC80FJ', ""P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate"", 'Diquafosol [INN]', 'Diquafosol [INN:BAN]', 'KPY 998', 'UNII-7828VC80FJ', 'Diquafosol Sodium Salt', 'DIQUAFOSOL [MI]', 'DIQUAFOSOL [WHO-DD]', 'SCHEMBL561378', 'GTPL1736', 'DTXSID40208689', 'BDBM50205413', 'AC-36640', ""URIDINE(5')TETRAPHOSPHO(5')URIDINE"", 'NS00123798', 'C06198', ""P(1),P(4)-bis(uridin-5'-yl) tetraphosphate"", ""P(1),P(4)-bis(uridin-5''-yl) tetraphosphate"", ""P1,P4-Diuridine 5'- Tetraphosphate Sodium Salt"", ""P1,P4-Bis(5''-uridyl) tetrahydrogen tetraphosphate"", 'Q5280143', ""P1, P4-DI(URIDINE 5'-TETRAPHOSPHATE), TETRASODIUM SALT"", ""P1,P4-DI(URIDINE 5'-TETRAPHOSPHATE), TETRASODIUM SALT"", ""Uridine 5'-(Pentahydrogen Tetraphosphate), P'''->5'-Ester with Uridine Sodium Salt"", ""URIDINE, 5'-(PENTAHYDROGEN TETRAPHOSPHATE), P'''->5'-ESTER WITH URIDINE"", '[[(2R,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]o', '[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate', '{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid', 'INS365', '211427-08-6', 'Diquafosol (tetrasodium)', 'HY-B0606', 'CS-6370', 'Diquafosol', 'Diquafosol (tetrasodium)', '211427-08-6']"	789.99383	-0.5906400000000003	missing	mcebio	pluskal_mce_1D2_J20_id
MUSLHCJRTRQOSP-UHFFFAOYSA-O	MUSLHCJRTRQOSP	O=C(O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3CCCc2c13)CCC4	O=C(O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3CCCc2c13)CCC4	9-(2-carboxyphenyl)-1H,2H,3H,5H,6H,7H,11H,12H,13H,15H,16H,17H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium	"[""9-(2-carboxyphenyl)-1H,2H,3H,5H,6H,7H,11H,12H,13H,15H,16H,17H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium"", 'SCHEMBL4403218', 'SCHEMBL11849721', 'AKOS001483264', 'PD127377', '16-(2-carboxyphenyl)-3??-oxa-9,23-diazaheptacyclo[17.7.1.1?,?.0(2),(1)?.0?,(1)?.0(2)(3),(2)?.0(1)(3),(2)?]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium', '72102-90-0', ""9-(2-Carboxyphenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium"", 'Octadecyl rhodamine 101 ester', '13-(2-Carboxyphenyl)-4,5:7,8-dipropano-2,3,8,9,10,11-hexahydro-1H-6-oxa-4-azonia-8-azapentacene', '2-[2,3,5,6,10,11,12,12a,13,14,15-Undecahydro-16-oxa-3a-azonia-12a-aza-1H,4H-dibenzo[de,jk]pentacene-8-yl]benzoic acid', ""9-(2-Carboxylatophenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizine-4-ium"", '64339-18-0', 'Rhodamine 101 (chloride)', 'Rhodamine 101', 'Rhodamine 101 chloride', 'Rhodamine 101;Rhodamine 640', 'Rhodamine 640 (chloride)', '2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;chloride', ""9-(2-Carboxyphenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno(2,3,4-ij:5,6,7-i'j')diquinolizin-18-ium chloride"", ""9-(2-carboxyphenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium chloride"", 'hodamine 101', 'Rodamine 101', 'Rhodamine101', 'EINECS 264-784-8', 'Rhodamine 640 chloride', 'SCHEMBL10890962', 'DTXSID60214560', 'HY-D1044', 'AS-35218', 'CS-0100457', 'A897893', ""9-(2-carboxyphenyl)-1,2,3,5,6,7,11,12,13,15,16,17-dodecahydroquinolizino[9,1-gh]pyrido[3',2',1':8,1]quinolino[7,6-b]chromen-18-ium chloride"", ""9-(2-carboxyphenyl)-1H,2H,3H,5H,6H,7H,11H,12H,13H,15H,16H,17H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium"", 'Rhodamine 101 (chloride)', '64339-18-0']"	491.232919	3.931480000000003	positive	mcebio	pluskal_mce_1D2_J20_id
JKKFKPJIXZFSSB-CBZIJGRNSA-N	JKKFKPJIXZFSSB	CC12CCC3c4c(cc(OS(=O)(=O)O)cc4)CCC3C1CCC2=O	C[C@]12CC[C@@H]3c4c(cc(OS(=O)(=O)O)cc4)CC[C@H]3[C@@H]1CCC2=O	Estrone sulfate	['Estrone sulfate', 'Estrone sulphate', 'Premarin', '481-97-0', 'Estrone hydrogen sulfate', 'Estrone 3-sulfate', 'estrone-3-sulfate', 'estrone-3-sulphate', 'Conestoral', 'Estrone bisulfate', 'Estrone hemisulfate', 'evex', 'Hyhorin', 'Morestin', '[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate', 'Par Estro', '3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate', 'Estrone, hydrogen sulfate', 'Estrone sulfate sodium', 'QTL48N278K', 'Sodium estrone 3-sulfate', 'CHEBI:17474', '17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate', 'Estra-1,3,5 (10)-triene-17-one-3-yl-sulfate', 'Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-', 'Sodium estrone 3-monosulfate', '[3H]estrone-3-sulfate', '[3H]estrone-3-sulphate', '[3H]-estrone-3-sulphate', 'UNII-QTL48N278K', '[3H]-estrone hydrogen sulfate', 'CCRIS 9319', 'estron-3-sulfate', '[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid', 'Estrone 3-sulphate', 'EINECS 207-575-9', 'Estrogenic substances', 'CONJUGOL', 'PRICE', 'Estrone sulphate sodium', 'estrone hydrogen sulphate', 'Estrone  hydrogen sulfate', 'Prestwick0_000688', 'Prestwick1_000688', 'Prestwick2_000688', 'Prestwick3_000688', 'ESTRONE 3 SULFATE', 'Sodium estrone 3-sulphate', 'Estrone  hydrogen sulphate', 'SCHEMBL22846', 'BSPBio_000815', 'ESTRONE SULFATE [MI]', 'Sodium estrone 3-monosulphate', 'Estra-1(10),2,4-trien-17-one, 3-(sulfooxy)-', 'SPBio_002736', 'BPBio1_000897', 'CHEMBL494753', 'GTPL4748', 'GTPL4749', 'DTXSID50891501', 'ESTRADIOL METABOLITE (E1S)', 'BDBM50366524', 'LMST02010043', 'AKOS040755487', 'DB04574', 'NCGC00179418-01', 'TS-08853', 'HY-113293', 'AB00514744', 'CS-0059536', 'NS00079300', 'US-2917522', 'C02538', 'EN300-7481412', 'Q5401864', 'BRD-K51095933-231-03-2', '[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid', '1240-04-6', 'Estrone sulfate (potassium)', 'potassium estrone sulfate', 'MLS000028631', 'C354LET0O4', 'SMR000058689', 'Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, potassium salt', '1,3,5(10)-Estratrien-3-ol-17-one 3-sulfate potassiun', 'Estrone 3-sulfate potassium salt', 'NSC-18054', 'UNII-C354LET0O4', '1,3,5(10)-ESTRATRIEN-3-OL-17-ONE 3-SULFATE POTASSIUM', 'EINECS 214-985-1', 'Opera_ID_1995', 'MLS001076322', 'SCHEMBL939946', 'CHEMBL1546237', 'AMY7706', 'HMS2234M03', 'NSC 18054', 'HY-113293A', 'CS-0105144', 'J-005022', '3-(Potassiosulfooxy)estra-1,3,5(10)-trien-17-one', 'Q27275119', '1,3,5[10]-ESTRATRIEN-3-OL-17-ONE SULFATE POTASSIUM SALT', 'Estra-1,3,5(10)-trien-17-one,3-(sulfooxy)-,potassium salt(9ci)', 'Estra-1,3,5(10)-trien-17-one,3-(sulfooxy)-, potassium salt (9CI)', 'potassium (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl sulfate', 'Estrone sulfate', 'Estrone sulfate (potassium)', '1240-04-6']	350.118795	2.7215700000000007	negative	mcebio	pluskal_mce_1D2_J20_id
MFWNKCLOYSRHCJ-UHFFFAOYSA-N	MFWNKCLOYSRHCJ	CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2	CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2	109889-09-0	['109889-09-0', 'exo-Granisetron (Granisetron Impurity F)', '1364914-39-5', 'Granisetron-d3', '1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide', 'Granisetronum [INN-Latin]', '1-methyl-n-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-1h-indazole-3-carboxamide', 'BRL 43694', '1-Methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide', '1-Methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide', 'Granisetron base', '[3H]-granisetron', '1224925-64-7', '[3H]GRANISETRON', '124998-65-8', 'APF-530', 'GRAN', '[3H]-BRL-43694', 'SCHEMBL445223', 'CHEMBL289469', 'CHEMBL519643', 'GTPL2292', 'DTXSID50861188', 'CHEBI:184693', 'MFWNKCLOYSRHCJ-UHFFFAOYSA-N', 'BCP10022', 'EX-A1291', 'HY-B0071', 'BBL036319', 'BDBM50000483', 'PDSP1_001266', 'PDSP2_001250', 'STL483411', 'AKOS015895362', 'AB07494', 'CS-1509', 'SDCCGSBI-0633801.P001', 'NCGC00186041-01', 'NCGC00186041-09', 'LS-14665', 'NS00001739', 'AB01274752-01', 'AB01274752_02', 'AB01274752_03', 'AA-504/10505045', 'L000281', '1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-7-yl)indazole-3-carboxamide', '1-Methyl-1H-indazole-3-carboxylic acid (8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-amide', '1-Methyl-1H-indazole-3-carboxylic acid (9-methyl-9-aza-bicyclo[3.3.1]non-3-yl)-amide', '1-methyl-N-((1S,5R)-9-methyl-9-aza-bicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide', '(BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid (9-methyl-9-aza-bicyclo[3.3.1]non-3-yl)-amide', '(granisetron)1-Methyl-1H-indazole-3-carboxylic acid (8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-amide', '1-Methyl-1H-indazole-3-carboxylic acid (9-methyl-9-aza-bicyclo[3.3.1]non-3-yl)-amide(BRL 43694)', '1-Methyl-1H-indazole-3-carboxylic acid (9-methyl-9-aza-bicyclo[3.3.1]non-3-yl)-amide(Granisetron)', '2-(9-Methyl-3,9-diaza-bicyclo[3.3.1]non-3-yl)-1-(1-methyl-1H-indol-3-yl)-ethanone(Granisetron)', 'LY-278584', '1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-indazole-3-carboxamide', 'FT-0626805', 'N-(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-methyl-1H-indazole-3-carboxamide', '107007-99-8', 'Granisetron (Hydrochloride)', 'Granisetron hydrochloride', 'Granisetron HCl', 'NSC-759839', '1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide;hydrochloride', '1-METHYL-1H-INDAZOLE-3-CARBOXYLIC ACID (9-METHYL-9-AZA-BICYCLO[3.3.1]NON-3-YL)-AMIDE HYDROCHLORIDE', 'Bema granisetron', '1-Methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-1H-indazole-3-carboxamide hydrochloride', '1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide hydrochloride', '1044956-47-9', 'GranisetronHydrochloride', 'Granisetron (as hydrochloride)', 'C18H24N4O.HCl', '1-Methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide hydrochloride', '1-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide hydrochloride', '1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide hydrochloride', 'SCHEMBL33433', 'MLS003915623', 'CHEMBL1237080', 'HY-B0071A', 'BRL-43694A', 'Pharmakon1600-01502365', 'BCP02186', 'Tox21_501173', 'AC-478', 'HB2838', 'MFCD21091183', 'NSC672814', 'NSC759839', 's1345', 'AKOS015894931', 'AB53971', 'CCG-213056', 'CS-1510', 'LP01173', 'NSC-672814', 'NCGC00261858-01', 'AS-12882', 'SMR001456513', 'FT-0626806', 'J-001688', '1-METHYL-N-(9-METHYL-9-AZABICYCLO[3.3.1]NON-3-YL)-INDAZOLE-3-CARBOXAMIDE HCL', '1-Methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-indazole-3-carboxamide hydrochloride', 'BRL 43694A', '109889-09-0', 'Granisetron (Hydrochloride)', '107007-99-8']	312.195011	1.83527	positive	mcebio	pluskal_mce_1D2_J20_id
ZVDGOJFPFMINBM-UHFFFAOYSA-O	ZVDGOJFPFMINBM	COc1cc2c(cc1)[n+](CCCS(=O)(=O)O)ccc2	COc1cc2c(cc1)[n+](CCCS(=O)(=O)O)ccc2	3-(6-methoxyquinolin-1-ium-1-yl)propane-1-sulfonic acid	['3-(6-methoxyquinolin-1-ium-1-yl)propane-1-sulfonic acid', 'Quinolinium, 6-methoxy-1-(3-sulfopropyl)-', 'SCHEMBL146423', 'A840682', '6-METHOXY-1-(3-SULFOPROPYL)QUINOLIN-1-IUM', '3-(6-methoxy-1-quinolin-1-iumyl)-1-propanesulfonic acid', '83907-40-8', 'SPQ', '6-methoxy-N-(3-sulfopropyl)quinolinium', '6-M-Spq', '3-(6-METHOXYQUINOLINE)PROPANESULFONATE', '3-(6-methoxyquinolin-1-ium-1-yl)propane-1-sulfonate', '6-methoxy-1-(3-sulfopropyl)-quinolinium, inner salt', '3-(6-methoxyquinolinium-1-yl)propane-1-sulfonate', 'SCHEMBL3194487', 'DTXSID101347145', 'HY-D0936', 'MFCD00037592', 'AKOS000814305', 'CS-5923', '6-methoxy-1-(3-sulfonatopropyl)quinolinium', 'DB-056758', 'FT-0621194', 'D82046', '3-(6Methoxyquinolin-1-ium-1-yl)propane-1-sulfonate', 'Quinolinium, 6-methoxy-1-(3-sulfopropyl)-, hydroxide, inner salt', '3-(6-methoxyquinolin-1-ium-1-yl)propane-1-sulfonic acid', 'SPQ', '83907-40-8']	282.079455	0.5229699999999999	both	mcebio	pluskal_mce_1D2_J20_id
XQJAHBHCLXUGEP-UHFFFAOYSA-N	XQJAHBHCLXUGEP	COc1ccc(C(=O)CBr)cc1	COc1ccc(C(=O)CBr)cc1	2632-13-5	"['2632-13-5', ""2-Bromo-4'-methoxyacetophenone"", '2-Bromo-1-(4-methoxyphenyl)ethanone', 'Ethanone, 2-bromo-1-(4-methoxyphenyl)-', 'p-Methoxyphenacyl bromide', '4-Methoxyphenacyl bromide', 'PTP inhibitor 1', 'PTP Inhibitor II', '2-bromo-1-(4-methoxyphenyl)ethan-1-one', ""4'-Methoxyphenacyl bromide"", 'Bromomethyl 4-methoxyphenyl ketone', 'MFCD00000201', 'CHEMBL103009', 'PV5M69J53H', ""4'-Methoxy-2-bromoacetophenone"", ""Acetophenone, 2-bromo-4'-methoxy-"", 'NSC-129010', '2-bromo-1-(4-methoxyphenyl)-ethanone', '4-(Bromoacetyl)anisole', 'alpha-Bromo-4-methoxyacetophenone', '2-Bromo-4-methoxyacetophenone', '?-Bromo-4-methoxyacetophenone', ""alpha-Bromo-4'-methoxyacetophenone"", 'EINECS 220-118-8', 'Halomethyl Phenyl Ketone deriv. 27', 'p-methoxyphenacylbromide', '4-methoxyphenacylbromide', '4-methyoxyphenacylbromide', '4-methoxy-phenacyl bromide', 'Bromomethyl p-anisyl ketone', ""4'methoxy 2bromoacetophenone"", 'UNII-PV5M69J53H', '2-Bromo-p-methoxyacetophenone', 'SCHEMBL202055', 'p-Acetanisole; p-Acetylanisole', 'BDBM7879', '2-Bromo-4`-methoxyacetophenone', '2-Bromo-4 inverted exclamation marka-methoxyacetophenone', ""2-bromo-4'- methoxyacetophenone"", ""2-bromo-4'-methoxy acetophenone"", ""2-bromo-4'-methoxy-acetophenone"", ""4'-methoxy-2-bromo acetophenone"", 'alpha-Bromo-p-methoxyacetophenone', 'ethyl 2-(phenylsulphonyl)acetate', 'P-Methoxy-alpha-bromoacetophenone', ""2-Bromo-4'-methoxyacetophenone (4-Methoxyphenacyl bromide)"", 'DTXSID20180934', 'omega-Bromo-4-methoxyacetophenone', '.alpha.-Bromo-p-methoxyacetophenone', '.omega.-Bromo-p-methoxyacetophenone', 'STR00973', '.alpha.-Bromo-4-methoxyacetophenone', '.omega.-Bromo-4-methoxyacetophenone', 'HSCI1_000017', 'NSC129010', 's3678', 'STK802131', "".alpha.-Bromo-4'-methoxyacetophenone"", "".omega.-Bromo-4'-methoxyacetophenone"", 'AKOS000120889', '2-Bromo-1-(4-methoxy-phenyl)ethanone', ""2-Bromo-4'-methoxyacetophenone, 97%"", 'AC-2404', 'CCG-266786', 'CS-W014194', 'HY-W013478', 'NSC 129010', 'NSC 129010;4-(Bromoacetyl)anisole', '2-(4-Methoxyphenyl)-2-oxoethyl bromide', '2-Bromo-1-(4-methoxy-phenyl)-ethanone', ""2-Bromo-4'-methoxyacetophenone, Pract."", ""2-bromo-1-(4'-methoxy-phenyl)-ethanone"", '2-Bromo-1-(4-methoxyphenyl)-1-ethanone', '2-bromo-1-[4-(methyloxy)phenyl]ethanone', 'BP-11352', ""1-(4'-methoxyphenyl)-2-bromo-1-ethanone"", 'DB-020578', 'AM20040049', 'M1004', 'NS00028088', 'EN300-21406', 'A16142', 'A19696', 'Q-102073', 'F3139-2825', 'Z104496012', 'InChI=1/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H', '4-Methoxy phenacyl bromide', 'protein tyrosine phosphatase inhibitor ii', 'a-bromo-4-methoxyacetophenone', 'a-Bromo-p-methoxyacetophenone', 'omega-bromo-p-methoxy acetophenone', '2 - Bromo - 4 - methoxyacetophenone', 'ethanone, 2-bromo-1-(4-methoxyphenyl)', 'BB 0218620', 'FT-0611459', '2632-13-5', 'PTP inhibitor 1', '2632-13-5']"	227.978592	1.75568	missing	mcebio	pluskal_mce_1D2_J21_id
YYFOFDHQVIODOQ-UHFFFAOYSA-O	YYFOFDHQVIODOQ	COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1	COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1	Columbamine	['Columbamine', '3621-36-1', '3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol', '7T4808FEJW', 'CHEMBL400345', 'Columbamin;Dehydroisocorypalmine', 'CHEBI:15920', '2-hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium', 'Dibenzo(a,g)quinolizinium, 5,6-dihydro-2-hydroxy-3,9,10-trimethoxy-', '5,6-dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium', 'Dibenzo[a,g]quinolizinium, 5,6-dihydro-2-hydroxy-3,9,10-trimethoxy-', '2-Hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium', 'UNII-7T4808FEJW', '5,6-DIHYDRO-2-HYDROXY-3,9,10-TRIMETHOXYDIBENZO(A,G)QUINOLIZINIUM', 'Dehydroisocorypalmine', 'COLUMBAMINE [MI]', 'SCHEMBL422073', 'DTXSID80189766', 'YYFOFDHQVIODOQ-UHFFFAOYSA-O', 'HY-N0926', 'BDBM50226664', 'AKOS030526792', 'CS-4254', 'AC-34218', 'NS00094800', 'C01795', 'Q27098298', '3,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium-2-ol', '5,6-Dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium iodide', '7,8,13,13.ALPHA.-TETRADEHYDRO-2-HYDROXY-3,9,10-TRIMETHOXYBERBINIUM', 'Columbamin', 'FT-0723334', 'Columbamin; Dehydroisocorypalmine', 'Columbamine', 'Columbamine', '3621-36-1']	338.138685	0.36901	both	mcebio	pluskal_mce_1D2_J21_id
VGONTNSXDCQUGY-RRKCRQDMSA-N	VGONTNSXDCQUGY	O=c1nc[nH]c2c1ncn2C1CC(O)C(CO)O1	O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	890-38-0	"['890-38-0', ""2'-Deoxyinosine"", 'deoxyinosine', ""Inosine, 2'-deoxy-"", '9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol', '9-(2-Deoxy-beta-D-ribofuranosyl)hypoxanthine', 'delta-Ino', 'd-Ino', 'HN0RQ6SBWQ', 'CHEBI:28997', 'C10H12N4O4', '9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol', '9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol', '9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one', '9-(2-deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine', '9-(2-deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine', '9-(2-deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine', '9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one', '9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one', '9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-ol', 'Didanosine impurity C', 'UNII-HN0RQ6SBWQ', '2deoxy-Inosine', ""2'-desoxyinosin"", '2-Deoxy-Inosine', 'EINECS 212-964-1', 'MFCD00005762', ""2'-Deoxyinosine, 99%"", 'bmse000942', 'SCHEMBL24307', ""2'-Deoxyinosine, >=98%"", 'Hypoxanthine, 9-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-', 'GTPL5110', 'CHEMBL1229971', 'SCHEMBL12541694', 'DTXSID101346428', ""2'-DEOXYINOSINE [WHO-IP]"", 'BDBM50421823', 'HG1184', 's3757', 'AKOS015900773', 'AKOS024282324', 'AKOS026750182', 'AC-8207', 'CCG-266978', 'CS-W009354', 'DB02380', 'HY-W008638', ""2'-DEOXYINOSINE [USP IMPURITY]"", 'NCGC00161962-01', '2ND', 'AS-73354', 'DIDANOSINE IMPURITY C [EP IMPURITY]', 'D3584', 'C05512', 'A843052', 'Q27071895', '1871BC26-669C-4B3A-8203-11AAECAA0F70', '9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-one', '9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one', '9-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-3H-purin-6-one', '6H-PURIN-6-ONE, 9-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-1,9-DIHYDRO-', '9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', '9-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE', '9-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE [WHO-IP]', '9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one', '890-38-0', ""2'-Deoxyinosine"", '890-38-0']"	252.085855	-0.7682300000000002	both	mcebio	pluskal_mce_1D2_J21_id
GBWAAJJGXQJTTA-UHFFFAOYSA-N	GBWAAJJGXQJTTA	CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O	CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O	Tubeimoside II	['Tubeimoside II', '115810-12-3', '7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione', 'Tubeimoside-B', 'Tubeimoside IITubeimoside-B', 'CHEBI:229202', 'HY-N0891', 'AKOS037514871', 'CS-3734', 'NCGC00485987-01', 'MS-32121', '1ST169071', 'Tubeimoside II', 'Tubeimoside II', '115810-12-3']	1334.614292	-3.705599999999994	both	mcebio	pluskal_mce_1D2_J21_id
UVYVLBIGDKGWPX-KUAJCENISA-N	UVYVLBIGDKGWPX	CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Digitonin	['Digitonin', '11024-24-1', 'Digitin', 'Digitogenin, glycoside', 'KOO5CM684H', 'Digitonine', 'MFCD00077729', 'UNII-KOO5CM684H', 'NSC23471', 'NSC-23471', 'EINECS 234-255-6', 'NSC 23471', 'BRN 0078654', 'DIGITONIN [MI]', 'AI3-44893', 'Digitonin - water-soluble', 'Digitonin - water-insoluble', '5-19-03-00603 (Beilstein Handbook Reference)', 'Digitonin, ~50% (TLC)', 'SCHEMBL13839328', 'UVYVLBIGDKGWPX-KUAJCENISA-N', 'beta-D-Galactopyranoside, (2alpha,3beta,5alpha,15beta,25R)-2,15-dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-', 'HY-N4000', 'AKOS015915861', 'Digitonin, Used as non-ionic detergent', 'Digitonin - stable clear, water-soluble', '1ST40067', 'MS-32066', 'XD175328', 'XD175329', 'XD175416', 'CS-0023339', 'NS00023538', 'D78276', 'DigitoninDigitogenin, glycoside; KOO5CM684H; Digitonine', '(2.Alpha.,3.beta.,5.alpha.,15.beta.,16.beta.,25R)-2,15-Dihydroxyspirostan-3-yl .beta.-D-glucopyranosyl-(1->3)-.beta.-D-galactopyranosyl-(1->2)-[.beta.-D-xylopyranosyl-(1->3)]-.beta.-D-glucopyranosyl-(1->4)-.beta.-D-galactopyranoside', '(25R)-2beta,15alpha-dihydroxy-5beta,8alpha,10alpha,14beta,17beta-spirostan-3alpha-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside', 'beta-D-Galactopyranoside, (2alpha,3beta,5alpha,15beta,25R)-2,15-dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->2)-O-(beta-D-xylopyranosyl-(1->3))-O-beta-D-glucopyranosyl-(1->4)-', 'beta-D-Galactopyranoside, (2alpha,3beta,5alpha,15beta,25R)-2,15-dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1.fwdarw.3)-O-beta-D-galactopyranosyl-(1.fwdarw.2)-O-(beta-D-xylopyranosyl-(1.fwdarw.3))-O-beta-D-glucopyranosyl-(1.fwdarw.4)-', 'Digitonin', 'Digitonin', '11024-24-1']	1228.572427	-6.504500000000019	both	mcebio	pluskal_mce_1D2_J21_id
YFDASBFQKMHSSJ-XMMPIXPASA-N	YFDASBFQKMHSSJ	Cc1ccc(CNC(=O)N2CCCC3(CCN(Cc4cc(Cl)c(Cl)cc4)C3)C2)cc1	Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4cc(Cl)c(Cl)cc4)C3)C2)cc1	GSK2850163	['GSK2850163', '2121989-91-9', '(5r)-2-(3,4-Dichlorobenzyl)-N-(4-Methylbenzyl)-2,7-Diazaspiro[4.5]decane-7-Carboxamide', '(5R)-2-[(3,4-DICHLOROPHENYL)METHYL]-N-[(4-METHYLPHENYL)METHYL]-2,7-DIAZASPIRO[4.5]DECANE-7-CARBOXAMIDE', 'SCHEMBL20438321', 'HY-U00459', 'AKOS040733316', 'MS-28055', 'CS-0039356', 'G15910', 'GSK2850163, >=98% (HPLC)', 'Q27454770', '4K7', 'GSK2850163', 'GSK2850163', '2121989-91-9']	445.168768	5.335390000000005	positive	mcebio	pluskal_mce_1D2_J21_id
DBZAKQWXICEWNW-UHFFFAOYSA-N	DBZAKQWXICEWNW	CC(=O)c1nccnc1	CC(=O)c1nccnc1	Acetylpyrazine	['Acetylpyrazine', '22047-25-2', '2-ACETYLPYRAZINE', 'Ethanone, 1-pyrazinyl-', 'Methyl pyrazinyl ketone', '1-pyrazin-2-ylethanone', '1-(pyrazin-2-yl)ethanone', '1-(pyrazin-2-yl)ethan-1-one', '1-Pyrazinylethanone', 'Ketone, methyl pyrazinyl', 'Pyrazin-1-ylethan-1-one', 'Ethanone, 1-(2-pyrazinyl)-', '1-pyrazin-2-yl-ethanone', 'MFCD00006134', 'Ethanone, l-pyrazinyl-', 'Pyrazine der.', '1-Pyrazin-2-ylethan-1-one', 'FEMA No. 3126', '1-(2-Pyrazinyl)ethanone', 'GR391IBU5C', 'DTXSID5047085', 'NSC-72374', '2-acetyl pyrazine', 'EINECS 244-753-5', '1-pyrazinyl-ethanone', 'NSC 72374', 'L-Pyrazinyl-Ethanone', 'Acetylpyrazine, 97%', '2-acetyl-1,4-diazine', 'AI3-34445', '1-Pyrazin-2-ylmethanone', 'UNII-GR391IBU5C', '1-(2-pyrazinyl)-ethanone', '1-(pyrazin-2-yl)-ethanone', 'SCHEMBL78340', '1-(2-Pyrazinyl)ethanone #', 'ACETYLPYRAZINE [FHFI]', '1-(2-pyrazinyl)-1-ethanone', '2-ACETYLPYRAZINE [FCC]', 'CHEMBL3188662', 'DTXCID3027085', 'FEMA 3126', 'METHYL 2-PYRAZINYL KETONE', 'CHEBI:145236', 'BCP29214', 'NSC72374', 'Tox21_302309', 'AC7524', 'BBL037027', 's6261', 'STL560136', 'AKOS000265506', 'AB00602', 'AC-3203', 'CS-W007692', 'HY-W007692', 'PS-5458', '2-Acetylpyrazine, >=99%, FCC, FG', 'NCGC00256085-01', 'SY004986', 'CAS-22047-25-2', 'DB-001327', 'DB-313499', 'A0988', 'AM20070441', 'NS00012989', 'EN300-67311', 'A19555', 'Q-100279', 'Q15726062', 'F2158-1508', 'Z513735920', '2-Acetylpyrazine pound>>1-Pyrazinylethanone pound>>1-pyrazin-2-yl-ethanone', 'acetylpyrazine, 2-', 'FT-0610980', 'Acetylpyrazine', 'Acetylpyrazine', '22047-25-2']	122.048013	0.62449	missing	mcebio	pluskal_mce_1D2_J21_id
QENVUHCAYXAROT-YOEHRIQHSA-N	QENVUHCAYXAROT	COc1c2OC3CC(=O)C=CC34CCN(C)Cc(c24)cc1	COc1c2O[C@H]3CC(=O)C=C[C@]34CCN(C)Cc(c24)cc1	Galanthaminone	['Galanthaminone', 'Narwedine', '510-77-0', '1668-86-6', '(-)-Narwedine', '(+/-)-Narwedine', 'Narwedine, (+/-)-', 'Narwedin', '(4aS,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-one', 'Galanthamine, 3-deoxy-3-oxo-', 'CHEBI:7487', '38CR9WB857', 'ATP706417H', '(4aS,8aS)-3-methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-one', '(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one', '(4aS,8aS)-3-Methoxy-11-methyl-9,10,11,12-tetrahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6(5H)-one', '6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,8aR)-rel-', 'Galanthaminonel', 'rel-(4aR,8aR)-3-Methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-one', '(-)-Narwedine;Narwedin', 'UNII-38CR9WB857', 'UNII-ATP706417H', 'DL-Narwedine', '(4AS,8AS)-3-METHOXY-11-METHYL-4A,5,9,10,11,12-HEXAHYDRO-6H-(1)BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-ONE', '(4aS,8aS)-3-Methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-one', '(4AS,8AS)-4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-ONE', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-ONE, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4AR,8AR)-REL-', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-ONE, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4AS,8AS)-', '6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,8aS)-', 'L(+)-Narwedine', 'EC 428-690-2', 'SureCN1719363', 'SCHEMBL1719363', 'CHEMBL2146604', 'DTXSID60168190', 'GALANTAMINE METABOLITE M14', 'HY-I0020', 'AKOS025401594', 'AC-22592', 'AC-26365', 'AS-76969', 'NS00025460', 'C08534', 'A882294', 'GALANTHAMINE, 3-DEOXY-3-OXO-, (+/-)-', 'Q27107506', 'GALANTAMINE HYDROBROMIDE IMPURITY A [EP IMPURITY]', 'GALANTAMINE HYDROBROMIDE IMPURITY, NARWEDINE- [USP IMPURITY]', '(4Ar*,8ar*)-4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-6H-benzofuro(3a,3,2-ef)(2)benzazepin-6-one', '3-Methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-one', 'MFCD08063719', '5107-70-0', '(-)-Narwedine; Narwedin', 'Galanthaminone', 'Galanthaminone', '510-77-0']	285.136493	1.02426	positive	mcebio	pluskal_mce_1D2_J21_id
WNGSUWLDMZFYNZ-UHFFFAOYSA-N	WNGSUWLDMZFYNZ	COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O	COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O	Leonurine	['Leonurine', '24697-74-3', 'Leonurine hydrochloride', '4-GUANIDINOBUTYL 4-HYDROXY-3,5-DIMETHOXYBENZOATE', '4-Guanidino-n-butyl syringate', '4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate', 'Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester', '09Q5W34QDA', 'CHEBI:80843', '20027-21-8', '4-Guanidinobutyl 4-hydroxy-3,5-dimethoxybenzoate xhydrochloride', '4-[(diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate', 'Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-((aminoiminomethyl)amino)butyl ester', 'SCM-198', 'UNII-09Q5W34QDA', 'Leonurine-hydrochloride', 'LEONURINE [MI]', '4-Guanidinobutyl syringate', '4-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate', 'SCHEMBL2685302', '4-guanidino-1-butanol syringate', 'CHEMBL1290284', 'DTXSID70179434', 'BCP30159', 'HY-N0741', 'MFCD09839432', 's3890', 'AKOS015920020', 'AKOS025395615', 'Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ester with (4-hydroxybutyl)guanidine', 'CCG-267591', 'CS-6071', 'DS-1032', '1ST40158', 'C16985', 'SCM-198 pound>>SCM198 pound>>SCM 198', 'Q410290', 'SYRINGIC ACID .DELTA.-GUANIDINOBUTYL ESTER', '(4-(4-HYDROXY-3,5-DIMETHOXYBENZOYLOXY)BUTYL)GUANIDINE', '4-HYDROXY-3,5-DIMETHOXYBENZOIC ACID .DELTA.-GUANIDINOBUTYL ESTER', 'FT-0659198', '24735-18-0', 'Leonurine (hydrochloride)', '4-Guanidinobutyl 4-hydroxy-3,5-dimethoxybenzoate hydrochloride', 'SCM-198 hydrochloride', 'Leonurin monohydrochloride', '4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate;hydrochloride', 'Leonurine HCl', 'SCM-198 HCl', 'HY-N0741A', 'DTXSID30676590', 'BCP20667', 's9047', 'AKOS015920286', 'CCG-268002', 'CS-6073', 'GS-4240', 'AC-35034', 'FT-0777676', 'A817444', 'A877807', 'Q-201290', '4-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate hydrochloride', '4-[(Diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate--hydrogen chloride (1/1)', '4-[bis(azanyl)methylideneamino]butyl 3,5-dimethoxy-4-oxidanyl-benzoate hydrochloride', '4-hydroxy-3,5-dimethoxybenzoic acid 4-(diaminomethylideneamino)butyl ester hydrochloride', '4-Guanidinobutyl 4-hydroxy-3,5-diMethoxybenzoate hydrochloride                        4-Hydroxy-3,5-dimethoxybenzoic acid 4-[(aminoiminomethyl)amino]butyl ester monohydrochloride', 'Leonurine', 'Leonurine (hydrochloride)', '24735-18-0']	311.148121	-0.8221399999999972	both	mcebio	pluskal_mce_1D2_J21_id
VQHSOMBJVWLPSR-WUJBLJFYSA-N	VQHSOMBJVWLPSR	OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO	OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO	maltitol	['maltitol', '585-88-6', 'D-Maltitol', 'Amalty MR 100', 'Maltisorb', 'Malbit', 'Maltit', '4-O-alpha-D-Glucopyranosyl-D-glucitol', 'Malti Mr', 'D-Glucitol, 4-O-a-D-glucopyranosyl-', 'Lycasin hbc', 'Maltisweet 3145', 'Sweetpearl p 200', 'Cerestar 16303', 'Malbit ch 16385', 'Maltitol (D-Maltitol)', 'Maltidex ch 16385', 'MFCD00006600', 'D-4-O-alpha-D-Glucopyranosylglucitol', 'MLS000069503', 'D65DG142WK', 'INS NO.965(I)', 'CHEBI:68428', 'INS-965(I)', '(2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol', 'E-965(I)', 'SMR000058608', 'alpha-D-glucopyranosyl-(1->4)-D-glucitol', '(2S,3R,4R,5R)-4-(((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,5,6-pentaol', 'Amalty', 'Maltitol [BAN:NF]', 'UNII-D65DG142WK', 'delta-Maltitol', 'HSDB 7971', 'Maltitol (NF)', 'EINECS 209-567-0', 'BRN 0089983', 'Maltitol, >=98%', 'MALTITOL [INCI]', 'Opera_ID_636', 'MALTITOL [FCC]', 'MALTITOL [II]', 'MALTITOL [MART.]', 'MALTITOL [USP-RS]', 'D-Glucopyranosyl-D-glucitol', 'SCHEMBL15108', '5-17-07-00145 (Beilstein Handbook Reference)', 'MLS001148576', 'CHEMBL63558', 'MALTITOL [EP MONOGRAPH]', 'DTXSID0044444', 'HMS2234B21', 'alpha-D-Glc-(1->4)-D-Glc-ol', 'HY-B2122', '4-O-alpha-Glucopyranosyl-D-sorbitol', 'alpha-D-Glcp-(1->4)-D-Glc-ol', 's3950', 'AKOS030573282', 'alpha-D-glucosyl-(1->4)-D-glucitol', 'CCG-267963', 'SMP1_000186', 'CS-15369', 'D-Glucitol, 4-O-alpha-D-glucopyranosyl-', 'E965', 'CS-0020280', 'D-Glucitol, 4--O-.alpha.-D-glucopyranosyl', 'delta-4-O-alpha-delta-Glucopyranosylglucitol', 'Glucitol, 4-O-alpha-D-glucopyranosyl-, D-', 'M0601', 'M0797', 'NS00079925', '4-O-alpha-delta-Glucopyranosyl-delta-glucitol', 'D04845', 'Q423882', 'SR-01000759231', 'Q-101038', 'SR-01000759231-4', 'Maltitol, European Pharmacopoeia (EP) Reference Standard', 'Maltitol, United States Pharmacopeia (USP) Reference Standard', 'Maltitol, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3R,4R,5R)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexane-1,2,3,5,6-pentaol', '(2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol', '(2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol', '(2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexane-1,2,3,5,6-pentol', '4-o-alpha-d-Glucopyranosyl-', '4-O-a-glucopyranosyl-D-sorbitol', 'WURCS=2.0/2,2,1/[h2122h][a2122h-1a_1-5]/1-2/a4-b1', 'maltitol', 'Maltitol', '585-88-6']	344.131862	-5.761199999999992	negative	mcebio	pluskal_mce_1D2_J21_id
URJQSMIFSMHWSP-VVHBOOHCSA-N	URJQSMIFSMHWSP	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	Glycotaurocholic acid	['Glycotaurocholic acid', 'Tauroglycocholic Acid', 'VV181JY3L5', 'UNII-VV181JY3L5', '26198-66-3', 'Ethanesulfonic acid, 2-(((((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)acetyl)amino)-', 'tauroglycocholate', 'ETHANESULFONIC ACID, 2-(((((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ACETYL)AMINO)-', '41945-48-6', 'Sodium tauroglycocholate', 'Sodium glycotaurocholate', 'SR721549U5', 'HY-B2119', 'CS-8199', 'SODIUM TAUROGLYCOCHOLATE [WHO-DD]', 'AS-58198', '11006-55-6', 'S-6600', 'ETHANESULFONIC ACID, 2-(((((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ACETYL)AMINO)-, MONOSODIUM SALT', 'ETHANESULFONIC ACID, 2-((2-(((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ACETYL)AMINO)-, SODIUM SALT (1:1)', 'Tauroglycocholic acid sodium salt', 'Glycotaurocholic acid', 'Sodium tauroglycocholate', '41945-48-6']	572.313137	1.4843000000000015	missing	mcebio	pluskal_mce_1D2_J22_id
DGENZVKCTGIDRZ-UHFFFAOYSA-N	DGENZVKCTGIDRZ	O=C(O)CCc1ccc(NCc2cc(Oc3ccccc3)ccc2)cc1	O=C(O)CCc1ccc(NCc2cc(Oc3ccccc3)ccc2)cc1	GW9508	['GW9508', '885101-89-3', '3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid', 'GW-9508', 'GW 9508', '3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid', '3-(4-(3-phenoxybenzylamino)phenyl)propanoic acid', '4T77GYP2CS', '4-[[(3-Phenoxyphenyl)methyl]amino]benzenepropanoic acid', 'CHEMBL207881', 'Benzenepropanoic acid, 4-[[(3-phenoxyphenyl)methyl]amino]-', 'Benzenepropanoic acid, 4-(((3-phenoxyphenyl)methyl)amino)-', 'SMR000486399', 'UNII-4T77GYP2CS', 'GPR40 Agonist', '3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic Acid', 'carboxylic acid agonist, 2', 'MLS001065626', 'MLS006010293', 'SCHEMBL364468', 'GTPL1050', 'BDBM22496', 'CHEBI:93259', 'DTXSID70237088', 'EX-A223', 'HMS2197G09', 'HMS3261P03', 'HMS3269J09', 'HMS3355B18', 'HMS3413N13', 'HMS3650I20', 'HMS3653H19', 'HMS3677N13', 'HMS3748O03', 'BCP06803', 'Tox21_500551', 'MFCD09753282', 's8014', 'AKOS016002280', 'AM81256', 'CCG-221855', 'CS-1286', 'LP00551', 'SDCCGSBI-0633729.P001', 'NCGC00167811-01', 'NCGC00167811-03', 'NCGC00167811-13', 'NCGC00167811-18', 'NCGC00261236-01', 'AC-32776', 'DA-33586', 'HY-15589', 'GW9508, >=98% (HPLC)', 'NS00018705', 'SW219168-1', 'GPR40 Agonist - CAS 885101-89-3', 'SR-01000780921', 'SR-01000780921-3', 'BRD-K71534238-001-03-5', 'Q27077960', '4-(((3-phenoxyphenyl)methyl)amino)-Benzenepropanoic acid', '3-(4-(((3-(Phenoxy)phenyl)methyl)amino)phenyl)propanoic acid', 'WPT', '3-[4-(3-Phenoxybenzylamino)phenyl]propanoic acid', 'BB 0304209', 'FT-0762512', 'EC-000.2404', 'GW9508', 'GW9508', '885101-89-3']	347.152144	3.6933500000000015	positive	mcebio	pluskal_mce_1D2_J22_id
VQGBOYBIENNKMI-LJAQVGFWSA-N	VQGBOYBIENNKMI	O=C(O)c1c(C(=O)O)cc(C(=O)N(Cc2cc(Oc3ccccc3)ccc2)C2CCCc3ccccc32)c(C(=O)O)c1	O=C(O)c1c(C(=O)O)cc(C(=O)N(Cc2cc(Oc3ccccc3)ccc2)[C@H]2CCCc3ccccc32)c(C(=O)O)c1	A-317491	['A-317491', '475205-49-3', '475205-49-3 (free acid)', '1,2,4-Benzenetricarboxylic acid, 5-((((3-phenoxyphenyl)methyl)((1S)-1,2,3,4-tetrahydro-1-naphthalenyl)amino)carbonyl)-', 'H327N08IPV', '5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid', 'A 317491', '(S)-5-((3-phenoxybenzyl)(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)benzene-1,2,4-tricarboxylic acid', '5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid', 'S)-5-(((3-phenoxybenzyl)(1,2,3,4-tetrahydro-1-naphthalenyl)amino)carbonyl)-1,2,4-benzenetricarboxylic acid 5-(((3-phenoxybenzyl)((1S)-1,2,3,4-tetrahydro-1-naphthalenyl)amino)carbonyl)-1,2,4-benzenetricarboxylic acid', 'A317491', 'UNII-H327N08IPV', 'VQGBOYBIENNKMI-LJAQVGFWSA-N', 'A-317491 DISODIUM SALT', 'CS-1250', 'antagonist A-317491', '[3H]A317491', '[3H]A 317491', '[3H]A-317491', 'CHEMBL596234', 'GTPL4115', 'GTPL5407', 'SCHEMBL1160095', 'BDBM86478', 'ABT 202ABT 202', 'DTXSID40197185', 'HMS3886B12', 's8519', 'AKOS030526820', 'CCG-270075', 'NCGC00165956-01', 'AC-33618', 'AS-57693', 'HY-15568', 'C75266', 'A917529', 'Q27074063', '5-[(3-phenoxyphenyl)methyl-[(1S)-tetralin-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid', '5-((3-phenoxybenzyl)[(1s)-1,2,3,4-tetrahydro-1-naphthalenyl]amino carbonyl)-1,2,4-benzenetricarboxylic acid', '5-({(3-phenoxybenzyl)[(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]amino}carbonyl)-1,2,4-benzenetricarboxylic acid', '5-[[[(3-Phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]carbonyl]-1,2,4-benzenetricarboxylic acid', 'A-380', '5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.', 'A-317491 (sodium salt hydrate)', 'A-317491', 'A-317491 (sodium salt hydrate)', None]	565.173667	4.9857100000000045	both	mcebio	pluskal_mce_1D2_J22_id
JRZGPWOEHDOVMC-UHFFFAOYSA-N	JRZGPWOEHDOVMC	O=C(NO)c1cccc2ccccc12	O=C(NO)c1cccc2ccccc12	1-Naphthohydroxamic acid	['1-Naphthohydroxamic acid', '6953-61-3', 'N-Hydroxy-1-naphthamide', 'N-Hydroxynaphthalene-1-carboxamide', '1-NAPHTHALENECARBOXAMIDE, N-HYDROXY-', 'NSC 57457', 'a-Naphthohydroxamic acid', 'CHEMBL115468', 'MFCD00059546', 'Naphthalene-1-carboxylic acid hydroxyamide', 'alpha-Naphthohydroxamic acid', 'BRN 2094470', '8GK', 'naphthylhydroxamic acid', 'N-Hydroxy-1-naphthamide #', '4-09-00-02407 (Beilstein Handbook Reference)', '.alpha.-Naphthohydroxamic acid', 'SCHEMBL2230679', 'DTXSID30219789', 'KUC110101N', 'NSC57457', 'BDBM50015152', 'NSC-57457', 'AKOS000168064', 'AS-60201', 'KSC-229-62-1', '1-Naphthohydroxamic Acid, >=98% (HPLC)', 'DB-019287', 'HY-130538', 'CS-0108907', 'N0023', 'T72838', 'A836535', 'HDAC Inhibitor XIX, Compound 2 - CAS 6953-61-3', 'HDAC8-IN-2', 'FT-0636312', '1-Naphthohydroxamic acid', '1-Naphthohydroxamic acid', '6953-61-3']	187.063329	1.4756700000000005	missing	mcebio	pluskal_mce_1D2_J22_id
HESCAJZNRMSMJG-KKQRBIROSA-N	HESCAJZNRMSMJG	CC(=Cc1csc(C)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1	C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	Epothilone A	['Epothilone A', '152044-53-6', '(-)-Epothilone A', 'Epothilon A', 'Epothilone A [MI]', 'Epo A', 'CHEBI:31549', '51E07YBX96', '(1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione', '4,17-Dioxabicyclo(14.1.0)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12-tetramethyl-3-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S,3S,7S,10R,11S,12S,16R)-', 'Epothilone-A', 'epothile', 'Epothilones', 'EpothiloneA', 'UNII-51E07YBX96', 'SCHEMBL4775', 'EPOTHILONE A [WHO-DD]', 'CHEMBL329993', 'CHEBI:94722', 'DTXSID10332288', 'EX-A2056', 'LMPK04000040', 'NSC684362', 's1297', 'AKOS025401597', 'BCP9000654', 'CCG-269643', 'NSC-684362', 'NCGC00346505-02', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', 'AC-22615', 'HY-13503', 'CS-0007126', 'E78311', 'J-008878', 'BRD-K71823332-001-01-1', 'BRD-K71823332-001-03-7', 'Q27104197', '(-)-Epothilone A, from Sorangium cellulosum, >95% (HPLC), solid', '(1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9, 9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13, 17-dioxabicyclo[14.1.0]heptadecane-8,12-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione', '(1S,7S,10R,11S,12S,16R)-7-Hydroxy-11-(S)-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione', 'Epoa', 'Epothilone A', 'Epothilone A', '152044-53-6']	493.249809	3.9780000000000015	both	mcebio	pluskal_mce_1D2_J22_id
UYUHRKLITDJEHB-UHFFFAOYSA-N	UYUHRKLITDJEHB	COc1cc(OC)c(N(C(=O)Nc2c(C)cccc2C)c2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2)cc1	COc1cc(OC)c(N(C(=O)Nc2c(C)cccc2C)c2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2)cc1	HG-9-91-01	"['HG-9-91-01', '1456858-58-4', '1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-(6-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)urea', '1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea', 'HY-15776', '1-(2,4-DIMETHOXYPHENYL)-3-(2,6-DIMETHYLPHENYL)-1-(6-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}PYRIMIDIN-4-YL)UREA', 'SIK inhibitor 1', '1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea', 'GTPL8049', 'CHEMBL4553284', 'SCHEMBL15271960', 'CHEBI:133818', 'BDBM192712', 'DTXSID401025699', 'BCP25041', 'EX-A1279', 's8393', 'AKOS030526556', 'CS-1749', 'NCGC00378591-01', 'AC-35525', 'MS-30272', 'F20815', 'A906442', 'HG-9-91-01 (1)', 'Q27077982', 'SIK inhibitor 1; HG 9-91-01; HG9-91-01; HG99101; HG-99101; HG 99101', '1-(2,4-Dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-(6-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)urea', ""N-(2,4-dimethoxyphenyl)-N'-(2,6-dimethylphenyl)-N-{6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}urea"", 'XWA', 'HG-9-91-01', 'HG-9-91-01', '1456858-58-4']"	567.295788	2.6583400000000017	positive	mcebio	pluskal_mce_1D2_J22_id
HCWMMJROAJNTCM-UHFFFAOYSA-N	HCWMMJROAJNTCM	CN(CCc1ccc(Nc2ncc(-c3cnccc3)s2)cc1)Cc1ccccc1	CN(CCc1ccc(Nc2ncc(-c3cnccc3)s2)cc1)Cc1ccccc1	1263130-79-5	['1263130-79-5', 'N-(4-(2-(Benzyl(methyl)amino)ethyl)phenyl)-5-(pyridin-3-yl)thiazol-2-amine', 'SCHEMBL17539705', 'NCGC00408813-01', 'EN300-135858', 'N-(4-{2-[benzyl(methyl)amino]ethyl}phenyl)-5-(pyridin-3-yl)-1,3-thiazol-2-amine', 'N-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine', 'N-[4-[2-[Methyl(phenylmethyl)amino]ethyl]phenyl]-5-(3-pyridinyl)-2-thiazolamine', 'N-[4-[2-[Methyl(benzyl)amino]ethyl]phenyl]-5-(3-pyridyl)-2-thiazoleamine', '1263068-83-2', 'GSK205', 'N-(4-(2-(benzyl(methyl)amino)ethyl)phenyl)-5-(pyridin-3-yl)thiazol-2-amine hydrobromide', 'GSK 205', 'N-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;hydrobromide', 'HY-120691A', 'AC-36949', 'BS-47279', 'CS-0103037', 'EN300-136250', 'F77231', 'N-(4-(2-(benzyl(methyl)amino)ethyl)phenyl)-5-(pyridin-3-yl)thiazol-2-aminehydrobromide', 'N-(4-{2-[BENZYL(METHYL)AMINO]ETHYL}PHENYL)-5-(PYRIDIN-3-YL)-1,3-THIAZOL-2-AMINE HYDROBROMIDE', '1263130-79-5', 'GSK205', '1263068-83-2']	400.172168	4.372540000000003	both	mcebio	pluskal_mce_1D2_J22_id
SWZXEVABPLUDIO-WSZYKNRRSA-N	SWZXEVABPLUDIO	COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1	COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1	Oprozomib	['Oprozomib', '935888-69-0', 'ONX-0912', 'ONX 0912', 'PR-047', 'Oprozomib (ONX 0912)', 'Oprozomib (ONX-0912)', 'PR 047', 'N-((S)-3-methoxy-1-(((S)-3-methoxy-1-(((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)amino)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)-2-methylthiazole-5-carboxamide', 'MZ37792Y8J', 'O-Methyl-N-((2-methylthiazol-5-yl)carbonyl)-L-seryl-O-methyl-N-((1S)-1-benzyl-2-((2R)- 2-methyloxiran-2-yl)-2-oxoethyl)-L-serinamide', 'N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide', 'Oprozomib [USAN]', 'Oprozomib [USAN:INN]', 'UNII-MZ37792Y8J', 'Onx0912(oprozomib)', 'OPROZOMIB [INN]', 'Oprozomib (USAN/INN)', 'OPROZOMIB [WHO-DD]', 'GTPL8739', 'SCHEMBL1709971', 'CHEMBL2103884', 'EX-A332', 'SWZXEVABPLUDIO-WSZYKNRRSA-N', 'DTXSID201025950', 'BCP07603', 'BDBM50398607', 'MFCD25976563', 'NSC766254', 'AKOS028109171', 'DB11991', 'NSC-766254', 'NCGC00345799-01', 'NCGC00345799-02', 'NCGC00345799-04', 'AS-17020', 'HY-12113', 'L-Serinamide, O-methyl-N-[(2-methyl-5-thiazolyl)carbonyl]-L-seryl-O-methyl-N-[(1S)-2-[(2R)-2-methyl-', 'N-((S)-3-methoxy-1-((S)-3-methoxy-1-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-ylamino)-1-oxopropan-2-ylamino)-1-oxopropan-2-yl)-2-methylthiazole-5-carboxamide', 'NS00072552', 'D10318', 'J-690398', 'Q27088209', 'ONX 0912; PR 047; ONX-0912; PR-047; ONX0912; PR047', 'L-Serinamide, O-methyl-N-((2-methyl-5-thiazolyl)carbonyl)-L-seryl-O-methyl-N-((1S)-2- ((2R)-2-methyl-2-oxiranyl)-2-oxo-1-(phenylmethyl)ethyl)-', 'A14181', 'L-Serinamide, O-methyl-N-[(2-methyl-5-thiazolyl)carbonyl]-L-seryl-O-methyl-N-[(1S)-2-[(2R)-2-methyl-2-oxiranyl]-2-oxo-1-(phenylmethyl)ethyl]-', 'ONX 0912; PR-047', 'Oprozomib', 'Oprozomib', '935888-69-0']	532.19917	0.2488900000000036	both	mcebio	pluskal_mce_1D2_J22_id
IYQTYHISVSPMSU-UHFFFAOYSA-N	IYQTYHISVSPMSU	Cn1cc(-c2c[nH]c3c2c(N2CCOCC2)ncn3)cc1C#N	Cn1cc(-c2c[nH]c3c2c(N2CCOCC2)ncn3)cc1C#N	PFE-360	['PFE-360', '1527475-61-1', '1-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrrole-2-carbonitrile', 'PF-06685360', 'CHEMBL3906208', 'SCHEMBL15402042', 'BDBM185558', 'EX-A4119', 'AKOS040742410', 'AT26782', 'MS-24469', 'HY-120085', 'CS-0069464', 'US9156845, 217', 'Z3399657661', '1-methyl-4-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrrole-2-carbonitrile', 'PF-06685360PF-06685360', 'PFE-360', 'PFE-360', '1527475-61-1']	308.138559	0.4279199999999996	both	mcebio	pluskal_mce_1D2_J22_id
QQKKPWJFHBFCTH-UHFFFAOYSA-N	QQKKPWJFHBFCTH	Cn1cc(C2=C(c3c4CC(CN)CCn4c4ccccc34)C(=O)NC2=O)c2ccccc21	Cn1cc(C2=C(c3c4CC(CN)CCn4c4ccccc34)C(=O)NC2=O)c2ccccc21	131848-97-0	['131848-97-0', 'Ro-31-8425', '3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione', '1H-Pyrrole-2,5-dione, 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-', '1H-Pyrrole-2,5-dione, 3-(8-(aminomethyl)-6,7,8,9-tetrahydropyrido(1,2-a)indol-10-yl)-4-(1-methyl-1H-indol-3-yl)-', '3-(8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'Ro31.8425', '3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-3-indolyl)-1H-pyrrole-2,5-dione hydrochloride', '1H-Pyrrole-2,5-dione,3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-', 'BDBM2700', 'CHEMBL421565', 'SCHEMBL4360666', 'DTXSID60927365', 'BCP27621', 'HSCI1_000343', 'MFCD00906977', 'NSC767242', 'BIM 10; Bisindolylmaleimide X, HCl', 'AKOS015994556', 'ES-0009', 'NSC-767242', 'NCGC00262061-02', 'K00205', 'EN300-19768915', 'Ro-31-8425 - CAS 131848-97-0', '131848-13-0', '3-[2-(aminomethyl)-1H,2H,3H,4H-pyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione', '3-[8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-5-hydroxy-4-(1-methyl-1H-indol-3-yl)-2H-pyrrol-2-one', '3-[8-(AMINOMETHYL)-6H,7H,8H,9H-PYRIDO[1,2-A]INDOL-10-YL]-4-(1-METHYL-1H-INDOL-3-YL)-2,5-DIHYDRO-1H-PYRROLE-2,5-DIONE', '145317-11-9', 'Bisindolylmaleimide X (hydrochloride)', 'Bisindolylmaleimide X hydrochloride', 'bisindolylmaleimide x', 'Bisindoylmaleimide X HCl', 'Ro 31-8425', 'BIM-X;Ro31-8425', '1H-Pyrrole-2,5-dione, 3-[8-(aMinoMethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-Methyl-1H-indol-3-yl)-, Monohy', '3-(8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione hydrochloride', '3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride', 'BIM-X hydrochloride', 'BIM X', 'Bisindolylmaleimide X HCl', 'Ro31-8425 hydrochloride', 'SCHEMBL9386705', 'BCP20648', 'BCP25394', 'VFA31711', 'MFCD04972010', 'AKOS037643392', 'HY-108136A', 'AS-16193', 'CS-0007416', 'D81072', 'A899259', 'EN300-18166961', 'Bisindolylmaleimide X hydrochloride, >=90%, solid', 'J-006069', 'Bisindolylmaleimide X hydrochloride;BIM-X hydrochloride; Ro31-8425 hydrochloride', '1H-Pyrrole-2,5-dione, 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-, hydrochloride (1:1)', '3-(8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dionehydrochloride', '3-[8-(aminomethyl)-6H,7H,8H,9H-pyrido[1,2-a]indol-10-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride', 'BIM-X (hydrochloride); Ro31-8425 (hydrochloride)', '131848-97-0', 'Bisindolylmaleimide X (hydrochloride)', '145317-11-9']	424.189926	2.20033	positive	mcebio	pluskal_mce_1D2_J22_id
NBGRERFNOKZQLO-AWEZNQCLSA-N	NBGRERFNOKZQLO	O=C(O)c1c(N2CCC(OCc3ccccn3)C2)ccc(C(F)(F)F)c1	O=C(O)c1c(N2CC[C@H](OCc3ccccn3)C2)ccc(C(F)(F)F)c1	XEN445	"['XEN445', '1515856-92-4', '(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid', 'XEN-445', 'XEN 445', 'CHEMBL3093392', '2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid', '2-[(3S)-3-[(pyridin-2-yl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid', 'EX-A489', 'BCP09751', 'BDBM50444138', 'MFCD28166367', 'AKOS027470301', 'CS-3144', 'NCGC00371158-01', 'NCGC00371158-05', 'NCGC00371158-09', 'AC-32877', 'AS-16605', 'HY-12246', 'A884082', 'J-690194', ""N-[2-(3-Bromophenyl)ethyl]-2,4,6-trimethyl-N-{[3'-(methylsulfonyl)-4-biphenylyl]methyl}benzenesulfonamide"", 'XEN445', 'XEN445', '1515856-92-4']"	366.119127	3.049360000000002	missing	mcebio	pluskal_mce_1D2_J23_id
DOFCLOLKFGSRTG-ZIAGYGMSSA-N	DOFCLOLKFGSRTG	CCNC(Cc1ccccc1)C1CCCO1	CCN[C@H](Cc1ccccc1)[C@H]1CCCO1	Zylofuramine	['Zylofuramine', '3563-92-6', 'Zylofuramine [INN]', 'Zylofuraminum', '(1R)-N-ethyl-1-[(2R)-oxolan-2-yl]-2-phenylethanamine', '8N66VC535R', 'ethyl[(1R)-1-[(2R)-oxolan-2-yl]-2-phenylethyl]amine', 'Zilofuramina', 'Zylofuraminum [INN-Latin]', 'Zilofuramina [INN-Spanish]', 'BRN 1371229', 'UNII-8N66VC535R', '5-18-09-00654 (Beilstein Handbook Reference)', 'SCHEMBL161252', 'CHEMBL3989838', 'DTXSID20912313', '2-Furanmethanamine, N-ethyltetrahydro-alpha-(phenylmethyl)-, (R-(R*,R*))-', 'AKOS040742849', 'MS-23216', 'HY-122477', 'CS-0085683', 'NS00114033', 'G13049', 'EN300-6497773', 'Q15410167', 'Furfurylamine, alpha-benzyl-N-ethyl-tetrahydro-, D-threo-', 'D-threo-alpha-Benzyl-N-ethyltetrahydrofurfurylamine', 'Zylofuramine', 'Zylofuramine', '3563-92-6']	219.162314	2.3314900000000005	positive	mcebio	pluskal_mce_1D2_J23_id
GIWZEELPLKPYBA-UHFFFAOYSA-N	GIWZEELPLKPYBA	CCCc1c(-c2ccccc2)[nH]n(-c2ccccn2)c1=O	CCCc1c(-c2ccccc2)[nH]n(-c2ccccn2)c1=O	1270084-92-8	['1270084-92-8', 'APX-115 free base', 'Isuzinaxib', '3-phenyl-4-propyl-1-(pyridin-2-yl)-1H-pyrazol-5-ol', 'EWHA-18278 free base', 'Isuzinaxib [INN]', 'APX-115 (free base)', 'YP664UDC7T', '1-(pyridin-2-yl)-3-phenyl-4-propyl-1H-pyrazol-5-ol', '3-Phenyl-4-propyl-1-(2-pyridinyl)-1H-pyrazol-5-ol', '5-phenyl-4-propyl-2-pyridin-2-yl-1H-pyrazol-3-one', '1H-Pyrazol-5-ol, 3-phenyl-4-propyl-1-(2-pyridinyl)-', '5-phenyl-4-propyl-2-(pyridin-2-yl)-1H-pyrazol-3-one', 'APX-115 freebase', 'UNII-YP664UDC7T', 'EWHA-18278 (free base)', 'CHEMBL4650894', 'SCHEMBL12003400', 'GTPL11985', 'LQKQLKMTJOMCMJ-UHFFFAOYSA-N', 'BCP33883', 'EX-A4040', 'Ewha-18278;APX-115 free base', 'AKOS040732455', 'HY-120801A', 'BS-45693', 'CS-0087247', 'S0777', 'E73441', 'APX115;APX 115;Ewha-18278;Ewha18278', 'Ewha-18278 free baseEwha-18278 free base', '1270084-92-8', 'APX-115 (free base)', '1270084-92-8']	279.137162	3.4552500000000013	positive	mcebio	pluskal_mce_1D2_J23_id
VNBRGSXVFBYQNN-UHFFFAOYSA-N	VNBRGSXVFBYQNN	CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1	CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1	BMS-777607	['BMS-777607', '1025720-94-8', 'BMS 777607', '1196681-44-3', 'BMS777607', 'ASLAN-002', 'N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', 'ASLAN002', 'N-(4-((2-amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', 'BMS 817378', 'A3MMS6HDO1', 'N-[4-(2-amino-3-chloropyridin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide', '3-Pyridinecarboxamide, N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-1,2-dihydro-2-oxo-', 'N-[4-[(2-Amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', 'N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', '3-Pyridinecarboxamide, N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-1,2-dihydro-2-oxo-;3-Pyridinecarboxamide, N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-1,2-dihydro-2-oxo-', 'N-(4-((2-amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide.', 'UNII-A3MMS6HDO1', 'VNBRGSXVFBYQNN-UHFFFAOYSA-N', '3-PYRIDINECARBOXAMIDE, N-(4-((2-AMINO-3-CHLORO-4-PYRIDINYL)OXY)-3-FLUOROPHENYL)-4-ETHOXY-1-(4-FLUOROPHENYL)-1,2-DIHYDRO-2-OXO-', 'BMS777606', 'MLS006010958', 'CHEMBL460702', 'GTPL7953', 'SCHEMBL2588311', 'BDBM28031', 'CHEBI:91409', 'DTXSID50145278', 'EX-A004', '3f82', 'HMS3295I07', 'HMS3655C05', 'AMY24190', 'BCP02303', 'BCP13190', 'MFCD16495773', 'NSC764090', 'NSC799365', 's1561', 'AKOS026750587', 'BCP9000432', 'CCG-264913', 'CS-0227', 'DB12064', 'EX-7213', 'NSC-764090', 'NSC-799365', 'SB16607', 'NCGC00263157-01', 'NCGC00263157-09', 'AC-30912', 'AC-31421', 'AS-17034', 'HY-12076', 'N-[4-[(2-Amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-1,2-dihydro-2-oxo-3-pyridinecarboxamide', 'SMR004702762', 'BMS-777607;BMS777607', 'FT-0701277', 'FT-0722977', 'NS00072431', 'SW219298-1', 'A25030', 'BMS-777607, >=98% (HPLC)', 'J-004169', 'J-523337', 'BRD-K40738845-001-01-9', 'Q27075371', 'N-(4-(2-amino-3-chloropyridin-4-yloxy )-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', 'N-[4-[(2-Amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide;BMS-817378;BMS-777607', 'N-{4-[(2-Amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl}-4-ethoxy -1-(4-fluorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide', 'DA-35016', 'BMS-777607', 'BMS 777607', '1025720-94-8']	512.106289	3.696320000000002	both	mcebio	pluskal_mce_1D2_J23_id
ALJIEVIJBAJISI-NCELDCMTSA-N	ALJIEVIJBAJISI	CC(=O)c1ccc(NN=C(C(N)=O)C2=NC(C)(C)Cc3ccccc23)cc1	CC(=O)c1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc23)cc1	IQ-1	['IQ-1', 'IQ 1', '331001-62-8', 'LL3UF6K9AR', 'UNII-LL3UF6K9AR', '2-(4-Acetyl-phenylazo)-2-(3,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-ylidene)-acetamide', '2-((4-Acetylphenyl)hydrazinylidene)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide', '2-(2-(4-Acetylphenyl)diazenyl)-2-(3,4-dihydro-3,3-dimethyl-1(2H)-isoquinolinylidene)acetamide', 'Acetamide, 2-(2-(4-acetylphenyl)diazenyl)-2-(3,4-dihydro-3,3-dimethyl-1(2H)-isoquinolinylidene)-', 'IQ1', 'MLS000559249', '2-[2-(4-Acetylphenyl)diazenyl]-2-(3,4-dihydro-3,3-dimethyl-1(2H)-isoquinolinylidene)acetamide', 'SCHEMBL4063241', 'SCHEMBL4288743', 'CHEMBL3193709', 'SCHEMBL13808060', 'SCHEMBL17766341', 'EX-A1152', 'MFCD00354369', 's8248', 'AKOS000671812', 'AKOS037515520', 'CS-5721', 'HY-10593', 'SMR000174469', 'J-019026', 'Q33129878', 'IQ-1', 'IQ 1', '331001-62-8']	362.174276	2.42166	positive	mcebio	pluskal_mce_1D2_J23_id
XQZVZULJKVALRI-UHFFFAOYSA-N	XQZVZULJKVALRI	C[S+]([O-])CCCCCCN=C=S	C[S+]([O-])CCCCCCN=C=S	Hesperin	['Hesperin', '4430-35-7', '6-methylsulfinylhexyl isothiocyanate', '6-(methylsulfinyl)hexyl isothiocyanate', '1-Isothiocyanato-6-(methylsulfinyl)hexane', '1-ISOTHIOCYANATO-6-(METHYLSULFINYL)-HEXANE', '6-MITC', '8RUP6Q3JBB', 'CHEMBL573428', 'Hexane, 1-isothiocyanato-6-(methylsulfinyl)-', '1-isothiocyanato-6-methanesulfinylhexane', 'Isothiocyanic acid, 6-(methylsulfinyl)hexyl ester', '6-MeSC6 isothiocyanate', '1-isothiocyanato-6-methylsulfinylhexane', 'UNII-8RUP6Q3JBB', '6-HITC', '6-MITC?', 'SCHEMBL106183', 'DTXSID00431173', 'CHEBI:138799', 'XQZVZULJKVALRI-UHFFFAOYSA-N', 'BDBM50508432', 'AKOS040741834', 'MS-23116', 'DB-296629', 'HY-101371', 'CS-0021243', '1-Isothiocyanato-6-(methylsulfinyl)hexane, 9CI', 'Isothiocyanic Acid 6-(Methylsulfinyl)hexyl Ester', 'Q27999998', 'Hesperin', 'Hesperin', '4430-35-7']	205.059506	2.0281	positive	mcebio	pluskal_mce_1D2_J23_id
XLZHXAXXJVKTFM-UHFFFAOYSA-N	XLZHXAXXJVKTFM	CC(C)(Cc1c[nH]c2c1cc(Cl)cc2)NCCOc1ccccc1OCC1CC1	CC(C)(Cc1c[nH]c2c1cc(Cl)cc2)NCCOc1ccccc1OCC1CC1	RS-17053	['RS-17053', 'RS17053', 'CHEMBL88272', '1-(5-chloro-1H-indol-3-yl)-N-[2-[2-(cyclopropylmethoxy)phenoxy]ethyl]-2-methylpropan-2-amine', 'Tocris-0985', 'GTPL495', 'SCHEMBL9265406', 'CHEBI:93348', 'BDBM50160165', 'NCGC00024916-01', 'NCGC00024916-02', 'N-(2-(2-cyclopropylmethoxyphenoxy)ethyl)-5-chloro-alpha,alpha-dimethyl-1H-indole-3-ethanamine hydrochloride', 'L000525', 'BRD-K76840893-003-01-7', 'Q27088631', '[2-(2-Cyclopropylmethoxy-phenoxy)-ethyl]-[2-(1H-indol-3-yl)-1,1-dimethyl-ethyl]-amine', '[2-(5-Chloro-1H-indol-3-yl)-1,1-dimethyl-ethyl]-[2-(2-cyclopropylmethoxy-phenoxy)-ethyl]-amine', 'n-[2-(2-cyclopropylmethoxyphenoxy)ethyl]-5-chloro-alpha,alpha-dimethyl-1h-indole-3-ethanamine', 'alpha,alpha-Dimethyl-N-[2-[2-(cyclopropylmethoxy)phenoxy]ethyl]-5-chloro-1H-indole-3-(ethanamine)', '169505-93-5', 'RS 17053 hydrochloride', '(N-[2-(2-CYCLOPROPYLMETHOXYPHENOXY)ETHYL]-5-CHLORO-ALPHA,ALPHA-DIMETHYL-1H-INDOLE-3-ETHANAMINE) HYDROCHLORIDE', 'RS 17053 HCl', '1-(5-Chloro-1H-indol-3-yl)-N-(2-(2-(cyclopropylmethoxy)phenoxy)ethyl)-2-methylpropan-2-amine hydrochloride', 'RS 17053', 'SCHEMBL2672959', 'AKOS024458719', 'MS-28138', 'HY-101336', 'CS-0021176', 'A16885', 'RS 17053 hydrochloride (Synonyms: RS-17053)', 'SR-01000597816', 'J-010552', 'SR-01000597816-1', '(N-[2-(2-Cyclopropylmethoxyphenoxy)ethyl]-5-chloro-?,?-dimethyl-1H-indole-3-ethanamine) hydrochloride', '(N-[2-(2-Cyclopropylmethoxyphenoxy)ethyl]-5-chloro-alpha,alpha-dimethyl-1H-indole-3-ethanamine)hydrochloride', '[2-(5-chloro-1H-indol-3-yl)-1,1-dimethylethyl][2-(2-cyclopropylmethyloxyphenoxy)ethyl]amine hydrochloride', '1-(5-chloro-1H-indol-3-yl)-N-[2-[2-(cyclopropylmethoxy)phenoxy]ethyl]-2-methylpropan-2-amine;hydrochloride', '1H-Indole-3-ethanamine, 5-chloro-N-(2-(2-     (cyclopropylmethoxy)phenoxy)ethyl)-alpha,alpha-dimethyl-, monohydrochloride', 'RS-17053', 'RS 17053 hydrochloride', '169505-93-5']	412.191756	4.191850000000003	both	mcebio	pluskal_mce_1D2_J23_id
CMOJHDQJJPIVEC-MNDPQUGUSA-N	CMOJHDQJJPIVEC	CC1=CC(=O)C(C(C)C)=CC1=NOC(=O)c1ccccc1C	CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccccc1C	Poloxin	['Poloxin', '321688-88-4', 'CHEMBL3944542', '2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione 1-[O-(2-methylbenzoyl)oxime]', '[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate', '(Z)-2-isopropyl-5-methyl-4-(((2-methylbenzoyl)oxy)imino)cyclohexa-2,5-dienone', '2-Isopropyl-5-methyl-4-(((2-methylbenzoyl)oxy)imino)cyclohexa-2,5-dien-1-one', 'CS-0668', 'BDBM50206448', 'STL262908', 'AKOS000275766', 'NCGC00378829-03', 'AS-77273', 'HY-12134', 'A923634', '(Z)-2-isopropyl-5-methyl-4-(((2-methylbenzoyl)oxy)imino)cyclohexa-2,5-dien-1-one', '(4Z)-5-methyl-4-({[(2-methylphenyl)carbonyl]oxy}imino)-2-(propan-2-yl)cyclohexa-2,5-dien-1-one', 'DTXSID30430634', 'Poloxin', 'Poloxin', '321688-88-4']	297.136493	3.509800000000003	missing	mcebio	pluskal_mce_1D2_J23_id
BPBOVHROVFJFAH-CYYJNZCTSA-N	BPBOVHROVFJFAH	O=C(O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1	O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1	YLF-466D	['YLF-466D', '1273323-67-3', 'CHEMBL2386114', '(E)-3-((3-((4-chlorophenyl)(phenyl)methylene)-2-oxoindolin-1-yl)methyl)benzoic acid', '3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid', 'SCHEMBL1444309', 'YLF-466D?', '3-{[(3E)-3-[(4-chlorophenyl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indol-1-yl]methyl}benzoic acid', 'YAC32367', 'BDBM50434268', 'AKOS030526377', 'NCGC00378823-01', 'HY-15840', 'MS-28585', 'A927491', 'C24;YLF 466D;YLF466D', '3-[[(3E)-3-[(4-Chlorophenyl)phenylmethylene]-2,3-dihydro-2-oxo-1H-indol-1-yl]methyl]benzoic acid', 'C24', 'YLF-466D', 'YLF-466D', '1273323-67-3']	465.113171	5.889940000000005	both	mcebio	pluskal_mce_1D2_J23_id
MPZXLTZVPUSTFY-SOFYXZRVSA-N	MPZXLTZVPUSTFY	CCCCOc1ccc(CCC=C2SC(=O)N(CCN)C2=O)cc1	CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1	K145	['K145', '1309444-75-4', 'K145 free', 'CHEMBL3287036', '(5Z)-3-(2-AMINOETHYL)-5-[3-(4-BUTOXYPHENYL)PROPYLIDENE]-1,3-THIAZOLIDINE-2,4-DIONE', '3-(2-Aminoethyl)-5-[3-(4-butoxyphenyl)propylidene]-2,4-thiazolidinedione', 'K145; SphK2 inhibitor', 'SCHEMBL15189291', 'BDBM50017016', 'EX-A479-1', 'AKOS040733514', 'CS-1917', '(Z)-3-(2-aminoethyl)-5-(3-(4-butoxyphenyl)propylidene)thiazolidine-2,4-dione', 'NCGC00386725-07', 'NCGC00386725-08', 'HY-15779', 'DB-131221', 'A909077', '1449240-68-9', 'K145 (hydrochloride)', 'K145 hydrochloride', 'k-145 hydrochloride', '(5Z)-3-(2-aminoethyl)-5-[3-(4-butoxyphenyl)propylidene]-1,3-thiazolidine-2,4-dione;hydrochloride', '3-(2-aminoethyl)-5-(3-(4-butoxyphenyl)propylidene)thiazolidine-2,4-dione hydrochloride', 'K145hydrochloride', 'K 145 hydrochloride', 'K145(HCl)', 'EX-A479', 'HY-15779A', 'CS-1918', 'AC-36803', 'AS-16548', 'LS-14668', 'A884686', 'J-690183', '(Z)-3-(2-Aminoethyl)-5-(3-(4-butoxyphenyl)propylidene)thiazolidine-2,4-dione Hydrochloride', 'K145', 'K145 (hydrochloride)', '1449240-68-9']	348.150764	2.8189800000000007	positive	mcebio	pluskal_mce_1D2_J23_id
UAXHPOBBKRWJGA-ZDUSSCGKSA-N	UAXHPOBBKRWJGA	CC1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1	C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1	1260612-13-2	['1260612-13-2', 'SAR-260301', '(S)-2-(2-(2-Methylindolin-1-yl)-2-oxoethyl)-6-morpholinopyrimidin-4(3H)-one', 'SAR260301', 'CHEMBL3112866', '33639WNC7Q', 'compound 28 [PMID: 24387221]', '2-[2-(2-Methyl-2,3-Dihydro-Indol-1-Yl)-2-Oxo-Ethyl]-6-Morpholin-4-Yl-3h-Pyrimidin-4-One', '4(3H)-Pyrimidinone, 2-(2-((2S)-2,3-dihydro-2-methyl-1H-indol-1-yl)-2-oxoethyl)-6-(4-morpholinyl)-', '4bfr', 'J82', 'UNII-33639WNC7Q', 'GTPL8793', 'SCHEMBL1027765', 'MFCD27987912', '2-{2-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)pyrimidin-4(3H)-one', 'AS-35206', 'HY-15837', 'CS-0009322', 'A16877', 'Q27076495', '2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-morpholin-4-yl-1H-pyrimidin-6-one', '2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-6-morpholin-4-yl-1H-pyrimidin-4-one', '1260612-13-2', 'SAR-260301', '1260612-13-2']	354.169191	1.1560499999999998	both	mcebio	pluskal_mce_1D2_J24_id
ARBYGDBJECGMGA-UHFFFAOYSA-N	ARBYGDBJECGMGA	CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)N1CCCCO	CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)N1CCCCO	154992-24-2	['154992-24-2', 'RU 58841', 'RU-58841', '4-(3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile', 'RU58841', '4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile', '0D8FJQ0ADW', 'CHEMBL9337', 'PSK-3841; HMR-3841', '4-(4,4-Dimethyl-2,5-dioxo-3-(4-hydroxybutyl)-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile', '4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile', 'Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)-', '4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile', 'Benzonitrile, 4-(3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-(trifluoromethyl)-', 'UNII-0D8FJQ0ADW', 'SCHEMBL1461459', 'BDBM25428', 'DTXSID20165781', 'EX-A825', 'BCPP000084', 'AMY39158', 'BCP02369', 'MFCD00925776', 's5285', 'AKOS015899940', 'CCG-268280', 'CS-0420', 'SB19035', 'NCGC00378632-02', '4-(4,4-Dimethyl-2,5-dioxo-3-(4-hydroxybutyl)1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile', 'AC-28139', 'AS-74645', 'HY-10561', 'RU58841?', 'CAS#154992-24-2', 'A25490', 'J-690206', 'Q16943512', '4-(3-(4-HYDROXYBUTYL)-4,4-DIMETHYL-2,5-DIOXO-1-IMIDAZOLIDINYL)-2-TRIFLUOROMETHYLBENZONITRILE', '4-(3-(4-HYDROXYBUTYL)-4,4-DIMETHYL-2,5-DIOXO-1-IMIDAZOLINDYL)-2-(TRIFLUOROMETHYL)-BENZONITRILE', '4-(3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile;RU58841', '4-(4,4-dimethyl 2,5-dioxo 3-(4-hydroxy butyl) 1-imidazolidinyl) 2-(trifluoromethyl) benzonitrile', '4-(4,4-dimethyl-2,5-dioxo-3-(4-hydroxybutyl) 1-imidazolidinyl)-2-(trifluoromethyl)-benzonitrile', '4-(4,4-dimethyl-2,5-dioxo-3-(4-hydroxybutyl)-1-imidazolidinyl)-2-(trifluoromethyl)-benzonitrile', 'HMR-3841', 'PSK-3841', 'FT-0660416', '154992-24-2', 'RU 58841', '154992-24-2']	369.130026	2.406750000000001	negative	mcebio	pluskal_mce_1D2_J24_id
XQJWTJLJEYIUDZ-UHFFFAOYSA-N	XQJWTJLJEYIUDZ	O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2)o1	O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2)o1	638156-11-3	['638156-11-3', 'CID-2011756', 'CID 2011756', '5-(3-chlorophenyl)-N-(4-(morpholinomethyl)phenyl)furan-2-carboxamide', '5-(3-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]furan-2-carboxamide', 'CID2011756', 'MLS000557592', '5-(3-Chlorophenyl)-N-(4-(morpholinomethyl)-phenyl)furan-2-carboxamide', 'SMR000148508', '5-(3-Chloro-phenyl)-furan-2-carboxylic acid (4-morpholin-4-ylmethyl-phenyl)-amide', '5-(3-Chlorophenyl)-N-[4-(4-morpholinylmethyl)phenyl]-2-furancarboxamide', 'Oprea1_481390', 'CHEMBL1504776', 'SCHEMBL17373218', 'BDBM32341', 'cid_2011756', 'DTXSID10365854', 'EX-A263', 'HMS2426M13', 'BCP06823', 'MFCD04094273', 's5792', 'STL289952', 'AKOS003197082', 'CS-1676', 'NCGC00370746-10', 'AC-35203', 'AS-16525', 'DA-34978', 'HY-13454', 'AP-970/41680438', 'CID-2011756, >=98% (HPLC)', 'J-690338', '5-(3-chlorophenyl)-N-[4-(morpholinomethyl)phenyl]-2-furamide', '5-(3-Chlorophenyl)-N-[4-morpholin-4-ymethyl)phenyl]furan-2-carboxamide', 'FT-0700346', '638156-11-3', 'CID 2011756', '638156-11-3']	396.12407	3.8144500000000026	positive	mcebio	pluskal_mce_1D2_J24_id
YEVOZZZLKJKCCD-UHFFFAOYSA-N	YEVOZZZLKJKCCD	CNc1nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)ncc1Cl	CNc1nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)ncc1Cl	hg-10-102-01	['hg-10-102-01', '1351758-81-0', '[4-[[5-Chloro-4-(methylamino)-2-pyrimidinyl]amino]-3-methoxyphenyl]-4-morpholinylmethanone', 'CHEMBL2170016', 'BDBM50396041', '(4-((5-Chloro-4-(methylamino)pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone', '[4-[[5-chloro-4-(methylamino)-2-pyrimidinyl]amino]-3-methoxyphenyl]-4-morpholinyl-methanone', '5-CHLORO-N2-[2-METHOXY-4-(MORPHOLINE-4-CARBONYL)PHENYL]-N4-METHYLPYRIMIDINE-2,4-DIAMINE', '(4-((5-chloro-4-(methylamino)-2-pyrimidinyl)amino)-3-methoxyphenyl)-4-morpholinylmethanone', 'GTPL9392', 'SCHEMBL7454021', 'CHEBI:132509', 'BDBM482160', 'BEC75881', 'EX-A1173', 'AKOS027447079', 'CS-1803', '[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone', 'compound 15 [PMID: 22591441]', 'NCGC00347944-01', 'NCGC00347944-06', 'AC-36241', 'AS-16698', 'HY-13488', 'EN300-124754', 'F84981', 'Q27225603', '(4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxyphenyl)(morpholin-4-yl)methanone', 'hg-10-102-01', 'HG-10-102-01', '1351758-81-0']	377.125467	0.7373500000000004	positive	mcebio	pluskal_mce_1D2_J24_id
XTRUQJBVQBUKSQ-UHFFFAOYSA-N	XTRUQJBVQBUKSQ	CC(C)OC(=O)N1CCC(Oc2c3cnn(-c4c(F)cc(S(C)(=O)=O)cc4)c3ncn2)CC1	CC(C)OC(=O)N1CCC(Oc2c3cnn(-c4c(F)cc(S(C)(=O)=O)cc4)c3ncn2)CC1	APD668	['APD668', '832714-46-2', 'APD-668', 'Isopropyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)piperidine-1-carboxylate', 'isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate', 'JNJ-28630368', 'APD 668', 'JC77BCH2AP', 'CHEMBL1775179', 'ISOPROPYL 4-{[1-(2-FLUORO-4-METHANESULFONYLPHENYL)PYRAZOLO[3,4-D]PYRIMIDIN-4-YL]OXY}PIPERIDINE-1-CARBOXYLATE', 'propan-2-yl 4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate', '1-Methylethyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-yl)oxy)-1-piperidinecarboxylate', '1-Piperidinecarboxylic acid, 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-yl)oxy)-, 1-methylethyl ester', '4-((1-(2-Fluoro-4-methylsulfonylphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-yl)oxy)piperidine-1-carboxylic acid isopropyl ester', 'Isopropyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-yl)oxy)-1-piperidinecarboxylate', 'isopropyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)piperidine-1-carboxylate .', 'Propan-2-yl 4-(1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo(4,5-E)pyrimidin-4-yl)oxypiperidine-1-carboxylate', 'propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate', 'Isopropyl 4-({1-[2-fluoro-4-(methylsulfonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}oxy)-1-piperidinecarboxylate', 'CID 11705608', 'UNII-JC77BCH2AP', 'SCHEMBL389323', 'GTPL12151', 'XTRUQJBVQBUKSQ-UHFFFAOYSA-N', 'DTXSID701025686', 'HMS3740O19', 'AMY10821', 'BCP10207', 'EX-A1795', 'BDBM50343442', 'MFCD12032117', 's6746', 'AKOS026750346', 'CS-3252', 'SB16858', 'compound 3k [PMID: 21444206]', 'JNJ28630368', 'NCGC00386765-03', 'AC-35222', 'BS-50281', 'HY-15565', 'JNJ 28630368', 'compound A129 [WO2005007658A2]', 'FT-0717469', '4-[1-(2-fluoro-4-methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester', 'I7J', 'propan-2-yl 4-{[1-(2-fluoro-4-methanesulfonylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}piperidine-1-carboxylate', 'DA-35323', 'A14342', 'APD668', 'APD668', '832714-46-2']	477.148218	1.5574499999999998	positive	mcebio	pluskal_mce_1D2_J24_id
FKSFKBQGSFSOSM-QFIPXVFZSA-N	FKSFKBQGSFSOSM	CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCNCC4)cc3)cc21	CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCNCC4)cc3)cc21	GSK126	['GSK126', '1346574-57-9', 'GSK-126', 'GSK 126', '(S)-1-(sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide', 'GSK2816126', 'GSK-2816126', 'EZH2 inhibitor', 'W4OGW9QZ97', 'CHEMBL3287735', 'GSK-2816126A', '1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-ylpyridin-3-yl)indole-4-carboxamide', '1H-Indole-4-carboxamide, N-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-3-methyl-1-((1S)-1-methylpropyl)-6-(6-(1-piperazinyl)-3-pyridinyl)-', '1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide', 'N-((1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-3-methyl-1-((1S)-1-methylpropyl)-6-(6-(1-piperazinyl)-3-pyridinyl)-1H-indole-4-carboxamide', 'FKSFKBQGSFSOSM-QFIPXVFZSA-N', 'C31H38N6O2', 'A9G', 'N-[(1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-methyl-1-[(1S)-1-methylpropyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-carboxamide', 'GSK126 HCl', 'UNII-W4OGW9QZ97', 'GSK-126 HCl', 'MLS006010251', 'GTPL7012', 'SCHEMBL12180401', 'EX-A499', 'CHEBI:124921', 'DTXSID301025739', 'BCP06129', 'BDBM50017293', 'NSC780041', 'NSC789702', 's7061', 'AKOS027322309', 'CCG-269895', 'CS-1401', 'GSK 2816126 [WHO-DD]', 'NSC-780041', 'NSC-789702', 'NCGC00347286-01', 'AS-16379', 'HY-13470', 'N-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-3-methyl-1-[(1S)-1-methylpropyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-carboxamide', 'SMR004701327', 'Q27077865', '(S)-1-sec-butyl-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide', '1-[(2S)-BUTAN-2-YL]-N-[(4,6-DIMETHYL-2-OXO-1H-PYRIDIN-3-YL)METHYL]-3-METHYL-6-[6-(PIPERAZIN-1-YL)PYRIDIN-3-YL]INDOLE-4-CARBOXAMIDE', 'EZH2 inhibitor;GSK-126;GSK 126;GSK2816126A;GSK-2816126A;GSK 2816126A', 'GSK2816126A', 'GSK126', 'GSK126', '1346574-57-9']	526.305624	4.064750000000002	both	mcebio	pluskal_mce_1D2_J24_id
NWQXBEWHTDRJIP-UHFFFAOYSA-N	NWQXBEWHTDRJIP	Cc1ccccc1CC(C)(C)NCC(O)c1c2OCC(=O)Nc2c(O)cc1	Cc1ccccc1CC(C)(C)NCC(O)c1c2OCC(=O)Nc2c(O)cc1	BI-167107	['BI-167107', '1202235-68-4', 'BI 167107', 'CHEMBL579394', '5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-o-tolylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one', '5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one', '5-hydroxy-8-(1-hydroxy-2-((2-methyl-1-(o-tolyl)propan-2-yl)amino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one', 'SCHEMBL23084934', 'GTPL12065', 'EX-A5774', 'BDBM50299900', 'AKOS040741324', 'compound 6b [PMID: 19875286]', 'AC-31585', 'BI167107', 'MS-25959', 'HY-121251', 'CS-0081311', 'D77978', '5-hydroxy-8-(1-hydroxy-2-{[2-methyl-1-(2-methylphenyl)propan-2-yl]amino}ethyl)-2,4-dihydro-1,4-benzoxazin-3-one', 'BI-167107', 'BI-167107', '1202235-68-4']	370.189257	1.20626	both	mcebio	pluskal_mce_1D2_J24_id
AEAPORIZZWBIEX-DTBDINHYSA-N	AEAPORIZZWBIEX	CC12CCC(O)CC1CCC1C2CCC2(C)C(O)(c3cocc3)CCC12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3cocc3)CC[C@]12O	Rostafuroxin	['Rostafuroxin', '156722-18-8', 'Rostafuroxin [INN]', '24-Norchola-20,22-diene-3,14,17-triol, 21,23-epoxy-, (3beta,5beta,14beta)-', 'PST 2238', 'P848LCX62B', '(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol', 'PST-2238', '(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethylhexadecahydro-14H-cyclopenta[a]phenanthrene-3,14,17-triol', 'rostafuroxine', 'UNII-P848LCX62B', 'Rostafuroxin(PST 2238)', '17-(3-Furyl)-5beta-androstane-3,14,17-triol', 'SCHEMBL1716210', 'CHEMBL2068971', 'DTXSID20870040', 'EX-A192', '(3beta,5beta,14beta)-21,23-Epoxy-24-Norchola-20,22-diene-3,14,17-triol', 'AKOS025142085', 'CS-3295', 'DB12350', 'AC-35335', 'HY-12283', 'NS00069227', 'F85054', 'J-690210', 'Q1110424', '21,23-Epoxy-24-nor-14beta,5beta-chola-20,21-diene-3beta,14,17alpha-triol', '(1S,2S,5S,7R,10R,11S,14R,15S)-14-(furan-3-yl)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecane-5,11,14-triol', '(4-{[5-Chloro-4-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxyphenyl)(4-morpholinyl)methanone', '21,23-EPOXY-24-NOR-14.BETA.,5.BETA.-CHOLA-20,21-DIENE-3.BETA.,14,17.ALPHA.-TRIOL', 'E4R', 'Rostafuroxin (PST 2238)', '3?,5?,14?)-21,23-Epoxy-24-norchola-20,22-diene-3,14,17-triol', 'Rostafuroxin', 'Rostafuroxin', '156722-18-8']	374.24571	3.930990000000004	missing	mcebio	pluskal_mce_1D2_J24_id
GFJRASPBQLDRRY-TWTQBQJDSA-N	GFJRASPBQLDRRY	CC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(C)C(=O)NCC(N)=O	CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O	Rotigaptide	['Rotigaptide', '355151-12-1', 'ZP-123', 'ZP-123 (ZEALAND)', 'GAP (WYETH)', 'UNII-GFA1W6KO7N', 'GFA1W6KO7N', 'Rotigaptide [USAN:INN]', 'Rotigaptide [USAN]', 'GAP 484', 'GAP 486', 'ZP123', 'ZP 123', 'Rotigaptide (USAN)', 'Ac-d-Tyr-d-Pro-d-Hyp-Gly-d-Ala-Gly-NH2', 'Glycinamide, N-acetyl-D-tyrosyl-D-prolyl-(4S)-4-hydroxy-D-prolylglycyl-D-alanyl-', '(2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide', 'CHEMBL450656', 'GAP-486', 'ROTIGAPTIDE [INN]', 'zp1-23', 'GTPL9214', 'AKOS040742576', 'DB13067', 'Dipeptide 9f [PMID 19175320]', 'MS-30756', 'HY-106225', 'CS-0025346', 'NS00071051', 'D05767', 'G17110', 'Q7370547', 'N-Acetyl-d-tyrosyl-d-prolyl-(4S)-4-hydroxy-d-prolylglycyl-d-alanylglycinamide', 'Rotigaptide', 'Rotigaptide', '355151-12-1']	617.280926	-3.9025199999999938	both	mcebio	pluskal_mce_1D2_J24_id
ZVMMVSSEAMUNGI-UHFFFAOYSA-N	ZVMMVSSEAMUNGI	CC(C)(C)NCc1c(O)cc(Nc2c3ccc(Cl)cc3ncc2)cc1	CC(C)(C)NCc1c(O)cc(Nc2c3ccc(Cl)cc3ncc2)cc1	N-tert-butyl isoquine	['N-tert-butyl isoquine', 'GSK369796', 'N-tert-butylisoquine', 'NTBISQ', 'GSK 369796', '459133-38-1', 'ZINC1912685', 'BDBM50134936', 'CHEMBL147806', 'GSK-369796', 'NSC8QP4B6Z', 'UNII-NSC8QP4B6Z', '2-((tert-Butylamino)methyl)-5-((7-chloro-4-quinolyl)amino)phenol', '2-[(TERT-BUTYLAMINO)METHYL]-5-[(7-CHLOROQUINOLIN-4-YL)AMINO]PHENOL', 'Phenol, 5-((7-chloro-4-quinolinyl)amino)-2-(((1,1-dimethylethyl)amino)methyl)-', 'SCHEMBL25994239', 'GTPL10411', '5-[(7-chloro-4-quinolinyl)amino]-2-[[(1,1-dimethylethyl)amino]methyl]Phenol', 'DB-358733', '2-(tert-Butylamino-methyl)-5-(7-chloro-quinolin-4-ylamino)-phenol', '1010411-21-8', 'GSK369796 Dihydrochloride', 'AKOS015994550', 'DE-0055', 'GSK-369796 dihydrochloride', '6W7T5AWQ47', 'MolPort-009-194-119', 'KB-272651', '2-((tert-Butylamino)methyl)-5-((7-chloro-4-quinolyl)amino)phenol hydrochloride', '2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol dihydrochloride', '2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride', '5-((7-Chloro-4-quinolinyl)amino)-2-(((1,1-dimethylethyl)amino)methyl)phenol dihydrochloride', 'Phenol, 5-((7-chloro-4-quinolinyl)amino)-2-(((1,1-dimethylethyl)amino)methyl)-, hydrochloride (1:2)', '2-((tert-Butylamino)methyl)-5-((7-chloroquinolin-4-yl)amino)phenol dihydrochloride', 'gsk369796dihydrochloride', 'GSK369796 diHCl', 'UNII-6W7T5AWQ47', 'GSK369796 2HCl', 'BCP18835', 'EX-A2411', 'HY-12082A', 'CS-7934', 'AC-35394', 'S0188', 'D80744', 'Phenol, 5-[(7-chloro-4-quinolinyl)amino]-2-[[(1,1-dimethylethyl)amino]methyl]-, hydrochloride', 'N-tert-butyl isoquine', 'GSK369796 Dihydrochloride', '1010411-21-8']	355.14514	3.518740000000001	positive	mcebio	pluskal_mce_1D2_J24_id
VSNFQQXVMPSASB-SNVBAGLBSA-O	VSNFQQXVMPSASB	CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	pentanoylcarnitine	['pentanoylcarnitine', '[(2R)-3-carboxy-2-(pentanoyloxy)propyl]trimethylazanium', '[(2R)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium', 'SCHEMBL12137162', 'Valerylcarnitine', '40225-14-7', 'O-valeroyl-L-carnitine', 'Valeroyl carnitine', '(3R)-3-pentanoyloxy-4-(trimethylazaniumyl)butanoate', 'valeryl l-carnitine', 'pentanoyl-L-carnitine', 'SCHEMBL886920', 'CHEBI:85095', 'DTXSID501315786', 'Valeryl-carnitine; AIF; CE0; MS2Dec', 'Valeryl-L-carnitine, analytical standard', 'MS-23472', 'HY-113266', 'CS-0059466', '(3R)-3-(pentanoyloxy)-4-(trimethylammonio)butanoate', 'Q27158330', 'pentanoylcarnitine', 'Valerylcarnitine', '40225-14-7']	246.169985	1.2693	positive	mcebio	pluskal_mce_1D2_K1_id
AEQDJSLRWYMAQI-UHFFFAOYSA-N	AEQDJSLRWYMAQI	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21	tetrahydropalmatine	['tetrahydropalmatine', '2934-97-6', '10097-84-4', 'DL-Tetrahydropalmatine', 'ROTUNDINUM', 'corydalis B', 'Hyndarin', 'Tetrahydropalmatine, (+/-)-', 'CHEMBL187892', '78F8583LNQ', '2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline', '6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-', 'MFCD03265591', '2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline', '6H-Dibenzo[a,g]quinolizine,5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-', '2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline', 'GNF-Pf-3943', 'Tetrahydropalmatine, dl-', '(+-)-Corydalis B', 'Sodiumgluconate', 'UNII-78F8583LNQ', '5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine', '(-)-Tetrahydropalmatine;L-Tetrahydropalmatine', 'Spectrum_001554', 'SpecPlus_000956', 'Spectrum2_000736', 'Spectrum3_001650', 'Spectrum4_001749', 'Spectrum5_000578', 'Tetrahydropalmatine ,(S)', '(.+/-.)-Corydalis B', 'Oprea1_616043', 'Oprea1_801288', 'BSPBio_003379', 'KBioGR_002198', 'KBioSS_002034', 'MLS006011812', 'DivK1c_007052', 'SCHEMBL230849', 'SPECTRUM1504178', 'SPBio_000692', '(.+/-.)-Tetrahydropalmatine', 'MEGxp0_000623', 'ACon1_002069', 'CHEBI:91709', 'KBio1_001996', 'KBio2_002034', 'KBio2_004602', 'KBio2_007170', 'KBio3_002599', 'DTXSID20864207', 'HMS3428E01', 'HMS3886C12', 'BCP13567', 'HY-N0300', 'BDBM50170666', 'CCG-40142', 'MFCD00214191', 's5559', 'AKOS000276804', 'AKOS016186982', 'FD10012', 'SDCCGMLS-0015237.P002', '6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (+-)-', 'NCGC00073008-02', 'NCGC00073008-03', 'NCGC00073008-04', 'NCGC00095840-01', 'NCGC00095840-02', 'NCGC00095840-03', '1ST10243', 'AS-12924', 'SMR004703491', 'SY108222', 'T3650', 'A19519', 'AB00053100-09', 'A819879', 'Berbine, 2,3,9,10-tetramethoxy-, (.+/-.)-', 'BRD-A43940795-001-02-8', 'BRD-A43940795-001-03-6', 'Q27163527', '3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene', '5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H- dibenzo[a,g]quinolizine', '2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline', '2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;Rotundine', '6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (.+/-.)-', 'Rotundine', 'BBL028394', 'STK395032', 'DB-047567', 'FT-0601094', 'FT-0634567', 'FT-0674470', 'FT-0675040', 'tetrahydropalmatine', 'Tetrahydropalmatine', '2934-97-6']	355.178358	1.30802	positive	mcebio	pluskal_mce_1D2_K1_id
OGHNVEJMJSYVRP-QGZVFWFLSA-N	OGHNVEJMJSYVRP	COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12	COc1ccccc1OCCNC[C@@H](O)COc1c2c(ccc1)[nH]c1ccccc12	(R)-Carvedilol	['(R)-Carvedilol', '(R)-(+)-Carvedilol', '95093-99-5', '(+)-Carvedilol', 'Carvedilol, (+)-', 'R-(+)-Carvedilol', 'CHEMBL3798017', '(2R)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol', 'N6E193E020', '(R)-1-[(4-Carbazolyl)oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-2-propanol', '2-Propanol,1-(9H-carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-, (2R)-', 'MFCD00869663', 'UNII-N6E193E020', '(R)-BM 14190', '(+)-1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-2-propanol', 'BIDD:GT0736', 'SCHEMBL232110', 'CARVEDILOL, R-(+)-', 'HY-B0006C', 'DTXSID90241748', 'AC9072', 'BDBM50167073', 'AKOS040736097', 'MS-26969', 'CS-0111829', 'NS00076451', 'Q27284614', '(R)-1-(9H-carbazol-4-yloxy)-3-(2-(2-methoxyphenoxy)ethylamino)propan-2-ol', '2-PROPANOL, 1-(9H-CARBAZOL-4-YLOXY)-3-((2-(2-METHOXYPHENOXY)ETHYL)AMINO)-, (2R)-', '(R)-Carvedilol', '(R)-Carvedilol', '95093-99-5']	406.189257	1.4939300000000009	positive	mcebio	pluskal_mce_1D2_K1_id
MEZFKCPUSMBMAY-KAMYIIQDSA-N	MEZFKCPUSMBMAY	CCOc1ccccc1C=C1C(=O)Nc2ccccc12	CCOc1ccccc1/C=C1\C(=O)Nc2ccccc12	SU5204	['SU5204', '186611-11-0', '(3Z)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one', '2H-Indol-2-one, 3-[(2-ethoxyphenyl)methylene]-1,3-dihydro-', '3-(2-ethoxybenzylidene)indolin-2-one', 'GLXC-25738', 'EX-A7562', 'BS-15730', '(Z)-3-(2-Ethoxybenzylidene)indolin-2-one', 'HY-126319', 'CS-0102541', 'Z44305857', '3-[(2-Ethoxyphenyl)methylidene]-1H-indol-2-one3-[(2-Ethoxyphenyl)methylidene]-1H-indol-2-one', 'SU5204', 'SU5204', '186611-11-0']	265.110279	2.625560000000001	positive	mcebio	pluskal_mce_1D2_K1_id
SYWHXTATXSMDSB-GSLJADNHSA-N	SYWHXTATXSMDSB	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	FLUDROCORTISONE ACETATE	['FLUDROCORTISONE ACETATE', '514-36-3', 'Scherofluron', 'Florinef acetate', 'Alflorone acetate', 'Cortineff', 'Fludrocortisone 21-acetate', 'Cortef-F', 'F-Cortef acetate', 'Fluorocortisol acetate', 'Fluorocortisone acetate', 'Fluohydrocortisone acetate', 'UNII-V47IF0PVH4', '9alpha-Fluorohydrocortisone acetate', 'V47IF0PVH4', '9alpha-Fluorohydrocortisone 21-acetate', 'U 4845', 'Cortisol, 9-fluoro-, 21-acetate', '9-alpha-Fluorohydrocortisone acetate', 'EINECS 208-180-4', 'NSC 15186', 'NSC-15186', 'fludrocortisoneacetate', '9-alpha-Fluorohydrocortisone-21-acetate', 'BRN 2067486', 'CHEBI:5102', 'Fludrocortisone acetate [USP:JAN]', '9-Fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate', '514-36-3 (acetate)', '2-((8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'DTXSID2023062', 'Fludrocortisone acetate (Standard)', 'NSC15186', 'Corticosterone, 9-fluoro-17-hydroxy-, 21-acetate', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-,(11b)-', '9-Fluoro-11-beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate', '(11beta)-9-fluoro-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate', '9 alpha-fluorocortisol acetate', 'Fludrocortisone acetate (USP:JAN)', '9-fluoro-11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate', '9alpha-fluoro-11beta,17alpha,21-trihydroxy-pregn-4-en-3,20-dione 21-acetate', 'Pregn-4-ene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-, 21-acetate', 'Pregn-4-ene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-, 21-acetate', 'FLUDROCORTISONE ACETATE (MART.)', 'FLUDROCORTISONE ACETATE [MART.]', 'FLUDROCORTISONE ACETATE (USP-RS)', 'FLUDROCORTISONE ACETATE [USP-RS]', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11beta)-', 'FLUDROCORTISONE ACETATE (EP MONOGRAPH)', 'FLUDROCORTISONE ACETATE [EP MONOGRAPH]', 'FLUDROCORTISONE ACETATE (USP MONOGRAPH)', 'FLUDROCORTISONE ACETATE [USP MONOGRAPH]', '9-Fluorocortisol acetate', 'MLS002638417', 'Fludrocortisone (acetate)', '9-Fluorohydrocortisone acetate', 'Fludrocortisone acetate [JAN]', 'fludrocortisonacetat', 'Fludrocortisoni acetas', 'fludrocortisone-acetate', 'Florinef acetate (TN)', '9a-Fluorcortisol acetate', '9a-fluorocortisol acetate', 'Prestwick0_000281', 'Prestwick1_000281', 'Prestwick2_000281', '9a-Fludrocortisone acetate', 'SCHEMBL4737', 'SPBio_002401', 'DTXCID903062', 'HY-B1203AR', '9.alpha.-Fluorocortisol acetate', 'CHEMBL1201010', 'Fludrocortisone acetate, >=98%', 'HY-B1203A', 'FLUORHYDROCORTISONE ACETATE', 'SYWHXTATXSMDSB-GSLJADNHSA-N', 'HMS1568J04', 'Fludrocortisone acetate (JP17/USP)', 'LMST02030122', 's3659', '9.alpha.-Fluorohydrocortisone acetate', '9alpha-Fluoro-11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione acetate', 'AKOS015963145', 'CCG-268914', 'CS-4833', 'DS-3879', 'FLUDROCORTISONE ACETATE [VANDF]', 'FLUDROCORTISONE ACETATE [WHO-DD]', 'FLUDROCORTISONE ACETATE [WHO-IP]', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11.beta.)-', 'FLUDROCORTISONE 21-ACETATE [MI]', '[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', '9.alpha.-Fluorohydrocortisone 21-acetate', '9.alpha.-Fluorohydrocortisone-21-acetate', 'AC-18903', 'CS-0694918', 'FLUDROCORTISONE ACETATE [ORANGE BOOK]', 'FLUDROCORTISONI ACETAS [WHO-IP LATIN]', 'NS00000578', 'C08186', 'D00986', 'Q-201121', 'Q27106657', 'WLN: L E5 B666 OV MUTJ A1 BF CQ E1 FV1OV1 FQ', 'Pregn-4-ene-3, 9-fluoro-11.beta.,17,21-trihydroxy-, 21-acetate', '9-fluoro-11|A, 17, 21-trihydroxypregn-4-ene-3, 20-dione 21-acetate', 'Fludrocortisone acetate, European Pharmacopoeia (EP) Reference Standard', 'Fludrocortisone acetate, United States Pharmacopeia (USP) Reference Standard', 'Pregn-4-ene-3, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11.beta.)-', '[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', 'MFCD00864160', 'Acetic acid fludrocortisone', '9|A-Fludrocortisone acetate;9|A-Fluorcortisol acetate', '9α-Fludrocortisone acetate; 9α-Fluorcortisol acetate', 'FLUDROCORTISONE ACETATE', 'Fludrocortisone acetate', '514-36-3']	422.210467	2.444500000000001	both	mcebio	pluskal_mce_1D2_K1_id
KXDONFLNGBQLTN-WUXMJOGZSA-N	KXDONFLNGBQLTN	COc1cc(C=C(C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O	COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O	Tyrphostin AG 825	['Tyrphostin AG 825', 'AG 825', '149092-50-2', 'AG-825', 'CHEMBL118109', 'CHEBI:75405', 'Tyrphostin AG-825', '(E)-3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]-2-cyanoprop-2-enamide', 'tyrphostin AG825', '5-[(Benzothiazol-2-yl)thiomethyl]-4-hydroxy-3-methoxybenzylidenecyanoacetamide', '3-(3-((Benzo[d]thiazol-2-ylthio)methyl)-4-hydroxy-5-methoxyphenyl)-2-cyanoacrylamide', '5-[(Benzothiazol-2-yl)thiomethyl]-4-hydroxy-3-methoxybenzylidenecyanoacetamide,', '625836-67-1', 'SR-01000597586', 'MFCD01074971', 'tyrphostin-AG-825', 'Tocris-1555', 'BiomolKI_000008', 'BiomolKI2_000018', 'BMK1-B8', 'BSPBio_001182', 'BCBcMAP01_000031', 'KXDONFLNGBQLTN-WUXMJOGZSA-N', 'DTXSID901018047', 'GLXC-26300', 'HMS1362L03', 'HMS1792L03', 'HMS1990L03', 'HMS3403L03', 'HMS3414M07', 'HMS3678M07', 'AMY25957', 'ZFA09250', 'BDBM50036691', 'HSCI1_000169', 'Tyrphostin AG 825, >=92.5%', 'AKOS024456662', 'CCG-100612', 'IDI1_002186', 'NCGC00025214-01', 'NCGC00025214-02', 'NCGC00025214-03', 'NCGC00025214-04', 'NCGC00025214-06', 'HY-15844', 'MS-26709', 'CS-0009326', 'G12946', 'J-008550', 'SR-01000597586-1', 'SR-01000597586-2', 'AG 825 - CAS 149092-50-2', 'BRD-K87919739-001-04-2', 'Q27145279', '(2E)-3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide', '(E)-3-(3-((benzo[d]thiazol-2-ylthio)methyl)-4-hydroxy-5-methoxyphenyl)-2-cyanoacrylamide', '(E)-3-[3-(Benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxy-phenyl]-2-cyano-acrylamide', '3-[3-(Benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxy-phenyl]-2-cyano-acrylamide', '(2E)-3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-hydroxy-5-methoxyphenyl}-2-cyanoprop-2-enamide', 'Tyrphostin C15', 'EC-000.2084', '(E)-3-[3-[2-Benzothiazolythio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide', 'Tyrphostin AG 825', 'AG-825', '149092-50-2']	397.055483	2.12441	both	mcebio	pluskal_mce_1D2_K1_id
OWYMWLCFHDHVAH-UKTHLTGXSA-N	OWYMWLCFHDHVAH	CCCCCCCCC=C1C=C(C(F)(F)F)c2cc(O)c(O)cc12	CCCCCCCC/C=C1\C=C(C(F)(F)F)c2cc(O)c(O)cc12	(E/Z)-E64FC26	['(E/Z)-E64FC26', 'E64FC26', '2285446-62-8', '2285446-67-3', 'CHEMBL4751979', 'SCHEMBL21100897', '(E)-1-Nonylidene-3-(trifluoromethyl)-1H-indene-5,6-diol', 'LTI6426', 'OWYMWLCFHDHVAH-UKTHLTGXSA-N', 'GLXC-25559', 'BDBM50550835', 'AKOS040733058', 'HY-122895A', 'MS-25195', 'CS-0114217', 'G17510', '(1E)-1-nonylidene-3-(trifluoromethyl)indene-5,6-diol', '(E/Z)-E64FC26', 'E64FC26', '2285446-62-8']	340.165015	5.156860000000006	negative	mcebio	pluskal_mce_1D2_K1_id
OXVUXGFZHDKYLS-BLIWDXROSA-N	OXVUXGFZHDKYLS	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	Tormentic acid	['Tormentic acid', '13850-16-3', 'Jacarandic acid', 'tomentic acid', 'CHEBI:70682', '(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, (2alpha,3beta)-', '9WL8LH7U78', '(1R,2R,4AS,6AS,6BR,8AR,10R,11R,12AR,12BR,14BS)-1,10,11-TRIHYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID', 'Tormenticacid', 'TORMENTOLIC ACID', 'UNII-9WL8LH7U78', 'SCHEMBL94231', 'CHEMBL239077', 'DTXSID40930135', '2,3,19-Trihydroxyurs-12-en-28-oic acid (2alpha,3beta)-', 'HY-N4137', 'BDBM50593989', 'NSC720893', 'AKOS032962136', 'NSC-720893', '2,3,19-Trihydroxyurs-12-en-28-oic acid', 'CS-0032207', '2.ALPHA.,19.ALPHA.-DIHYDROXYURSOLIC ACID', 'Q15634134', '2.alpha.,19.alpha.-Trihydroxy-urs-12-en-28-oic acid', '2.alpha.,3.alpha.,19.alpha.-Trihydroxyurs-12-en-28-oic acid', '2.ALPHA.,3.BETA.,19-TRIHYDROXYURS-12-EN-28-OIC ACID', 'URS-12-EN-28-OIC ACID, 2.ALPHA.,3.BETA.,19-TRIHYDROXY-', '(2.ALPHA.,3.BETA.)-2,3,19-TRIHYDROXYURS-12-EN-28-OIC ACID', '2.ALPHA.,3.BETA.,19.ALPHA.-TRIHYDROXYURS-12-EN-28-OIC ACID', 'URS-12-EN-28-OIC ACID, 2,3,19-TRIHYDROXY-, (2.ALPHA.,3.BETA.)-', 'MFCD09970923', 'Tormentic acid', 'Tormentic acid', '13850-16-3']	488.350175	5.175200000000007	negative	mcebio	pluskal_mce_1D2_K1_id
SEGCNGONCZQFDW-OMCISZLKSA-N	SEGCNGONCZQFDW	O=C1CN(N=Cc2ncc(-c3ccc(Br)cc3)o2)C(=O)N1	O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1	Azumolene	['Azumolene', '64748-79-4', 'Azumolenum', 'Azumoleno', 'Azumolene [INN]', '5U7IO9CV80', '1-(((5-(4-Bromophenyl)oxazol-2-yl)methylene)amino)imidazolidine-2,4-dione', '1-[(E)-[5-(4-bromophenyl)-1,3-oxazol-2-yl]methylideneamino]imidazolidine-2,4-dione', '2,4-Imidazolidinedione, 1-(((5-(4-bromophenyl)-2-oxazolyl)methylene)amino)-', 'Azumolenum [Latin]', 'Azumoleno [Spanish]', '1-(((5-(4-bromophenyl)-2-oxazolyl)methylene)amino)-2,4-imidazlidinedione', 'UNII-5U7IO9CV80', 'CHEMBL315108', 'SCHEMBL4071383', '1-({[5-(4-BROMOPHENYL)-1,3-OXAZOL-2-YL]METHYLIDENE}AMINO)IMIDAZOLIDINE-2,4-DIONE', 'CHEBI:143225', 'EX-A4755', 'AKOS040759535', 'HY-113920A', 'BA178067', 'MS-25385', 'CS-0143380', '1-[[[5-(4-bromophenyl)-2-oxazolyl]methylene]amino]hydantoin', '1-(((5-(P-BROMOPHENYL)-2-OXAZOLYL)METHYLENE)AMINO)HYDANTOIN', 'EU4093 (free base)', 'Azumolene', 'Azumolene', '64748-79-4']	347.985802	1.55507	both	mcebio	pluskal_mce_1D2_K1_id
IQVQXVFMNOFTMU-FLIBITNWSA-N	IQVQXVFMNOFTMU	CCCC=C1OC(=O)C2=C1CCC=C2	CCC/C=C1\OC(=O)C2=C1CCC=C2	Ligustilide	['Ligustilide', '4431-01-0', '81944-09-4', 'Ligustilide A', '(Z)-Ligustilide', 'Z-ligustilide', '(Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one', 'cis-ligustilide', '1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (3Z)-', '1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-', '3-butylidene-4,5-dihydrophthalide', '(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one', 'CHEMBL481246', 'CHEBI:68232', '(E)-Ligustilide', '10HE68JD06', 'trans-ligustilide', '1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (Z)-', 'Ligusticide', 'Ligustilide?', 'Ligustilide, (E)-', 'Spectrum5_000551', '3-Butyliden-4,5-dihydro-3H-isobenzofuran-1-one', '(3Z)-3-butylidene-4,5-dihydroisobenzofuran-1-one', 'UNII-10HE68JD06', 'SCHEMBL11967666', 'Ligustilide, >=98% (HPLC)', '(3Z)-3-BUTYLIDENE-4,5-DIHYDRO-1(3H)-ISOBENZOFURANONE', 'BCP09458', 'HY-N0401', 'BDBM50441016', 'MFCD01861511', 's9385', 'AKOS006276856', 'AC-8049', 'CCG-266505', 'CS-5299', '1ST40092', 'AS-15334', 'C16987', 'F30153', 'A826540', 'Q-100482', 'Q27136725', '(1E)-2-(4-Chlorophenyl)-3-(4-morpholinyl)-N-[(Z)-4-pyridinylmethylidene]-3-thioxo-1-propen-1-amine', '3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone;1(3H)-Isobenzofuranone,3-butylidene-4,5-dihydro-;(3Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one', 'cis-Ligustilidecis-Ligustilide', 'L-170', '(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one.', 'Ligustilide', '(Z)-Ligustilide', '81944-09-4']	190.09938	2.873800000000001	missing	mcebio	pluskal_mce_1D2_K1_id
NINOPZAAGJJNAR-YDPTYEFTSA-N	NINOPZAAGJJNAR	CCCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)CC(N)=O	CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(N)=O	Ro 27-3225 trifluoroacetate salt	['Ro 27-3225 trifluoroacetate salt', 'RO 27-3225', 'Butir-His-D-Phe-Arg-Trp-Sar-NH2 trifluoroacetate salt', 'Ro 27-3225 trifluoroacetate salt, >=98% (reversed phase HPLC)', 'RO27-3225 (TFA)', 'MS-31674', 'Ro 27-3225 trifluoroacetate salt', 'RO27-3225 (TFA)', None]	784.413277	-0.9370499999999926	missing	mcebio	pluskal_mce_1D2_K2_id
XRYVAQQLDYTHCL-CMJOXMDJSA-N	XRYVAQQLDYTHCL	C=C(C)C(CC=C(C)C)Cc1c2OC(c3c(O)cc(O)cc3)CC(=O)c2c(O)cc1O	C=C(C)[C@H](CC=C(C)C)Cc1c2O[C@H](c3c(O)cc(O)cc3)CC(=O)c2c(O)cc1O	Sophoraflavanone G	"['Sophoraflavanone G', '97938-30-2', 'Vexibinol', 'norkurarinone', '(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one', 'CHEMBL243148', 'CHEBI:50209', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2,4-dihydroxyphenyl)-8-(5-methyl-2-(1-methylethenyl)-4-hexenyl)-, (S-(R*,S*))-', ""(2S)-5,7,2',4'-tetrahydroxy-8-lavandulylflavanone"", 'Kushnol F', '(S)-2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one', '(-)-Vexibinol', '(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one', 'SophoraflavanoneG', 'SCHEMBL2228023', 'DTXSID10243345', 'HY-N1231', 'BDBM50208611', 'AKOS032948438', 'AC-34326', 'MS-27464', '1ST165715', 'CS-0016619', ""2',4',5,7-Tetrahydroxy-6-lavandulylflavanone"", ""5,7,2',4'-tetrahydroxy-8-lavandulyl-flavanone"", 'Q7563137', 'Kushenol F', 'Sophoraflavanone G', 'Sophoraflavanone G', '97938-30-2']"	424.188589	2.8304200000000024	missing	mcebio	pluskal_mce_1D2_K2_id
TYLVGQKNNUHXIP-MHHARFCSSA-N	TYLVGQKNNUHXIP	CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)c4ccccc4)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C	CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	78432-77-6	['78432-77-6', 'DEACETYLTAXOL', '10-Deacetyltaxol', '10-Deacetylpaclitaxel', '10-Desacetyl Paclitaxel', '10-deacetyl-paclitaxel', '10-Desacetyltaxol', 'B77R96LJLK', 'Deacetyltaxol10-Deacetyltaxol', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', '10-Deacetyl-7-epitaxol', '10-deacetyl taxol', '10-Deacetyl-7-epi-taxol', '10-Desacetylpaclitaxel', 'UNII-B77R96LJLK', '7-EPI-10-DEACETYL-TAXOL', '111149-94-1', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alphar*,betas*),11alpha,12alpha,12aalpha,12balpha))-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-', 'BKR', '10-Deacetyltaxol A', '10-Deacetylpaclitaxel?', '10-Deacetyl Paclitaxel', '10-O-deacetylpaclitaxel', '7-epi-10-deacetyltaxol; 10-Deacetyl-7-epipaclitaxel', '7-epi-10-deacetyl taxol', 'CHEMBL302324', 'SCHEMBL13043169', 'CHEBI:228861', 'TYLVGQKNNUHXIP-MHHARFCSSA-N', 'HY-N1391', 'MFCD01075780', 's3933', 'AKOS030242787', 'CCG-270505', '4-(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'AS-57909', 'PD088403', 'PACLITAXEL IMPURITY G [EP IMPURITY]', 'CS-0016811', 'NS00093883', 'Q27274453', '(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(benzenecarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', 'Deacetyl Paclitaxel', '10-DAT', 'DTXSID00999763', 'N-(3-{[4-(Acetyloxy)-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic acid', '78432-77-6', '10-Deacetyltaxol', '78432-77-6']	811.320391	3.000770000000003	both	mcebio	pluskal_mce_1D2_K2_id
YBXBWBBVLXZQBJ-UHFFFAOYSA-N	YBXBWBBVLXZQBJ	COCC(=O)NCCc1c(C)[nH]c2c1cc(O)cc2	COCC(=O)NCCc1c(C)[nH]c2c1cc(O)cc2	SPR inhibitor 3	['SPR inhibitor 3', '1292285-54-1', 'SPRi3', 'N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide', 'N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxy-acetamide', 'SPRi 3', 'CHEMBL3948731', 'SCHEMBL12720826', 'GTPL10130', 'BDBM187258', 'AKOS040742645', 'example 23 [WO2011047156]', 'MS-23695', 'HY-115510', 'CS-0087277', 'G17059', 'US9169234, 23', 'Q27454383', '43O', 'SPR inhibitor 3', 'SPR inhibitor 3', '1292285-54-1']	262.131742	0.4867699999999997	positive	mcebio	pluskal_mce_1D2_K2_id
CVBMAZKKCSYWQR-WCGOZPBSSA-N	CVBMAZKKCSYWQR	COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1ccccc1[nH]4	COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4	DESERPIDINE	"['DESERPIDINE', '131-01-1', 'Harmonyl', 'Raunormine', 'Recanescin', 'Deserpidin', 'Recanescine', 'Canescine', 'Desepridine', 'Raunormin', 'Canescin', 'Reserpidine', 'Desmethoxyreserpine', 'Tranquinil', '11-Demethoxyreserpine', '11-Desmethoxyreserpine', 'Deserpidinum', 'Deserpidina', 'Halmonyl', 'Deserpidinum [INN-Latin]', 'Deserpidina [INN-Spanish]', 'Lilly 22641', 'Deserpidine, (-)-', 'CHEBI:27478', 'EINECS 205-004-8', 'Deresperine', 'NSC 72138', 'NSC-72138', 'Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate', 'Deserpidine (INN)', 'BRN 0101820', 'A-11025', 'DTXSID8020383', 'UNII-9016E3VB47', 'NSC72138', 'Methyl 18beta-hydroxy-17alpha-methoxy-3beta,20alpha-yohimban-16beta-carboxylate, 3,4,5-trimethoxybenzoate (ester)', '9016E3VB47', 'DTXCID80383', 'Methyl 17alpha-methoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimban-16beta-carboxylat', '4-25-00-01282 (Beilstein Handbook Reference)', 'ENDURONYL COMPONENT DESERPIDINE', '(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', '3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)', 'methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate', 'Methyl 17alpha-methoxy-18beta-((3,4,5-trimethoxybenzoyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylate', 'NCGC00168786-01', 'NCGC00168786-02', 'DESERPIDINE COMPONENT OF ENDURONYL', 'ORETICYL FORTE COMPONENT DESERPIDINE', 'DESERPIDINE [INN]', 'DESERPIDINE COMPONENT OF ORETICYL FORTE', 'Deserpidinum (INN-Latin)', 'Deserpidina (INN-Spanish)', 'Deserpidine [INN:BAN]', 'DESERPIDINE (MART.)', 'DESERPIDINE [MART.]', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-17-(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate', 'Yohimban-16-carboxylic acid,17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)-', 'Halmonyl (TN)', 'CAS-131-01-1', '(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylate', 'MD-0232', 'DESERPIDINE [MI]', 'DESERPIDINE [VANDF]', 'DESERPIDINE [WHO-DD]', 'MLS006010113', 'SCHEMBL259343', 'GTPL7064', 'CHEMBL1200515', 'C02AA05', 'DESERPIDINE [ORANGE BOOK]', 'METHYL 17.ALPHA.-METHOXY-18.BETA.-((3,4,5-TRIMETHOXYBENZOYL)OXY)-3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE', 'Tox21_112646', 'Tox21_113102', 'BDBM50480272', 'AKOS015896464', 'DB01089', ""(1S,2R,3R,4aS,13bR,14aS)-Methyl 2-methoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '17.alpha.-Methoxy-18.beta.-[(3,4,5-trimethoxybenzoyl)oxy]-3.beta.,20.alpha.-yohimban-16.beta.-carboxylic acid methyl ester', 'SMR004701248', 'HY-107339', 'CS-0028177', 'NS00008754', 'C06541', 'D08194', 'F82150', 'EN300-19736832', 'J-005923', 'Q5263885', 'Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,-13,13b,14,14a-dodecahydro-3-hydroxy-2-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate', 'methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'Yohimban-16-carboxylic acid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3b,16b,17a,18b,20a)-', 'DESERPIDINE', 'Deserpidine', '131-01-1']"	578.262816	2.182720000000001	both	mcebio	pluskal_mce_1D2_K2_id
HXNUFFCHRIWTRZ-UHFFFAOYSA-N	HXNUFFCHRIWTRZ	Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1	Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1	SR-318	['SR-318', '2413286-32-3', 'CHEMBL4436748', '5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide', '5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide', 'BDBM50505859', 'AKOS040739048', '5-Amino-N-(4-(3-cyclohexylpropylcarbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide', 'MS-28425', 'HY-135674', 'CS-0113744', 'G17362', '1H-Pyrazole-4-carboxamide, 5-amino-N-[[4-[[(3-cyclohexylpropyl)amino]carbonyl]phenyl]methyl]-1-phenyl-', 'LBE', 'SR-318', 'SR-318', '2413286-32-3']	459.263425	3.740050000000002	both	mcebio	pluskal_mce_1D2_K2_id
HLTKOFPQDKJCAN-LBPRGKRZSA-N	HLTKOFPQDKJCAN	CC(c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1	C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1	LY3130481	['LY3130481', '1610802-47-5', 'YIQTLNB50N', 'UNII-YIQTLNB50N', '6-((1S)-1-(1-(5-(2-Hydroxyethoxy)-2-pyridinyl)-1H-pyrazol-3-yl)ethyl)-2(3H)-benzothiazolone', 'LY-3130481', 'CHEMBL3823394', '6-[(1S)-1-[1-[5-(2-hydroxyethoxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one', '2(3H)-Benzothiazolone, 6-((1S)-1-(1-(5-(2-hydroxyethoxy)-2-pyridinyl)-1H-pyrazol-3-yl)ethyl)-', '6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one', 'CERC611)', 'SCHEMBL15733246', 'HLTKOFPQDKJCAN-LBPRGKRZSA-N', 'BDBM50184444', 'AKOS040741990', 'MS-26270', 'HY-108707', 'CS-0030138', 'G16836', '6-[(1S)-1-[1-[5-(2-hydroxyethoxy)-2-pyridyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one', 'OLR', 'J3.566.399A', 'LY3130481', 'LY3130481', '1610802-47-5']	382.109961	2.40283	both	mcebio	pluskal_mce_1D2_K2_id
NMICSFNNFDNGEL-UHFFFAOYSA-N	NMICSFNNFDNGEL	COc1c(O)ccc(C2Oc3c(cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)OC2CO)c1	COc1c(O)ccc(C2Oc3c(cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)OC2CO)c1	Hydnocarpin	['Hydnocarpin', '51419-48-8', '(Rac)-Hydnocarpin', '5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one', 'DTXSID50965736', 'HY-N7199', 'AKOS040760773', 'MS-28549', 'CS-0105215', 'G17671', '4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-5,7-dihydroxy-, trans-', '5,7-Dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-1-benzopyran-4-one', 'FT-0776310', 'Hydnocarpin', '(Rac)-Hydnocarpin', '51419-48-8']	464.110732	0.7210799999999999	both	mcebio	pluskal_mce_1D2_K2_id
JXGIYKRRPGCLFV-JOCHJYFZSA-N	JXGIYKRRPGCLFV	CC(C)(C)NC(=O)C(c1cnccc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1	CC(C)(C)NC(=O)[C@@H](c1cnccc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1	1417700-13-0	['1417700-13-0', 'ML188', '(R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide', 'N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide', 'N-[(1r)-2-(Tert-Butylamino)-2-Oxo-1-(Pyridin-3-Yl)ethyl]-N-(4-Tert-Butylphenyl)furan-2-Carboxamide', 'N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide', '0EN', 'ML-188', '3v3m', 'MLS003172139', 'CHEMBL2311740', 'CHEBI:93044', 'BDBM429329', 'BCP33267', 'MFCD32693920', 'ML188?', 'AKOS040759378', 'jm5b01461, Compound 146-(R)', 'ML-188; ML 188', 'NCGC00386917-01', 'BS-47608', 'SMR001876044', 'HY-136259', 'CS-0121057', 'VU0420363-1', 'D81553', 'Q27164773', '(2R)-N-tert-butyl-2-[N-(4-tert-butylphenyl)-1-furan-2-ylformamido]-2-(pyridin-3-yl)acetamide', '1417700-13-0', 'ML188', '1417700-13-0']	433.236542	4.730160000000005	positive	mcebio	pluskal_mce_1D2_K2_id
JBGYSAVRIDZNKA-NKECSCAMSA-N	JBGYSAVRIDZNKA	CC1OC(OC2C(OC3CC4(C)C(CC(O)C5C(C6(C)CCC(C(C)(C)O)O6)CCC54C)C4(C)CCC(O)C(C)(C)C34)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Pseudoginsenoside F11	['Pseudoginsenoside F11', '69884-00-0', 'GINSENOSIDE A1', 'Pseudoginsenoside FII', '(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol', '(3b,6a,12b,24R)-20,24-Epoxy-3,12,25-trihydroxydammaran-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', 'DTXSID00275690', 'HY-N0541', 'AKOS037514802', 'CS-3844', '1ST40104', 'beta-D-Glucopyranoside, (3beta,6alpha,12beta,24R)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-', '(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol', 'Pseudoginsenoside F11', 'Pseudoginsenoside F11', '69884-00-0']	800.492207	1.358600000000003	both	mcebio	pluskal_mce_1D2_K2_id
BQROJYIEHOOQBY-UHFFFAOYSA-N	BQROJYIEHOOQBY	COc1c(OC)cc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1	COc1c(OC)cc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1	SBP-7455	['SBP-7455', '1884222-74-5', 'N4-cyclopropyl-N2-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine', 'N4-cyclopropyl-N2-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)-2,4-pyrimidinediamine', '4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine', 'starbld0005413', 'CHEMBL4779423', 'SCHEMBL19654176', 'GTPL11340', 'SBP7455', 'BQROJYIEHOOQBY-UHFFFAOYSA-N', 'BDBM379450', 'EX-A7544', 's3393', 'US10266549, Example 349', 'AKOS040759552', 'compound 26 [PMID: 33200929]', 'MS-25513', 'HY-137742', 'CS-0141672', 'F96169', 'SBP-7455', 'SBP-7455', '1884222-74-5']	354.13036	1.7091399999999994	positive	mcebio	pluskal_mce_1D2_K3_id
ZEGDFCCYTFPECB-UHFFFAOYSA-N	ZEGDFCCYTFPECB	COC1=C(OC)C(=O)c2ccccc2C1=O	COC1=C(OC)C(=O)c2ccccc2C1=O	dmnq	['dmnq', '6956-96-3', '2,3-Dimethoxy-1,4-naphthoquinone', '2,3-dimethoxynaphthalene-1,4-dione', 'NSC 69355', '1,4-Naphthalenedione,2,3-dimethoxy-', '1,4-Naphthalenedione, 2,3-dimethoxy-', 'CHEBI:64215', '2,3-dimethoxy-1,4-naphthalenedione', 'MFW94A3JEK', 'CHEMBL402468', 'NSC-69355', '2,3-DIMETHOXY-1,4-DIHYDRONAPHTHALENE-1,4-DIONE', '2,3-Dimethoxynaphthoquinone', 'DMNQ?', 'UNII-MFW94A3JEK', 'Lopac-D-5439', 'NCIOpen2_003296', 'Lopac0_000399', 'MLS002153320', 'SCHEMBL571557', '2,3-Dimethoxynaphthoquinone #', 'DTXSID8040935', 'HMS3261O19', '2,3-Dimethoxy[1,4]naphthoquinone', 'BCP31298', 'NSC69355', 'Tox21_500399', 'BDBM50504346', 'HB3876', 'MFCD00184331', 's6563', 'STL564769', 'AKOS022506394', '2,3-DIMETHOXY-P-NAPHTHOQUINONE', 'CCG-204492', 'LP00399', 'SDCCGSBI-0050385.P002', 'NCGC00015348-01', 'NCGC00015348-02', 'NCGC00015348-03', 'NCGC00015348-04', 'NCGC00015348-05', 'NCGC00015348-08', 'NCGC00093826-01', 'NCGC00093826-02', 'NCGC00261084-01', 'BS-17479', 'SMR001230733', 'DB-098280', 'HY-121026', 'CS-0079331', 'EU-0100399', 'D 5439', 'D81157', 'SR-01000075819', '2,3-Dimethoxy-1,4-naphthoquinone, >=99%, solid', 'SR-01000075819-1', 'Q27133127', 'DiMeNQ;NSC 69355; NSC-69355; NSC69355;2,3-Dimethoxy-1,4-naphthoquinone', 'C12H10O4', 'dmnq', 'DMNQ', '6956-96-3']	218.057909	1.46058	missing	mcebio	pluskal_mce_1D2_K3_id
ZIUDADZJCKGWKR-AREMUKBSSA-N	ZIUDADZJCKGWKR	Cc1cc(-c2cc3c(cc2)C(N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1	Cc1cc(-c2cc3c(cc2)[C@H](N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1	PF-5190457	['PF-5190457', '1334782-79-4', 'PF-05190457', 'FF33NL9U5G', '1-[2-[(1R)-2,3-Dihydro-5-(6-methyl-4-pyrimidinyl)-1H-inden-1-yl]-2,7-diazaspiro[3,5]non-7-yl]-2-(2-methylimidazo[2,1-b]thiazol-6-yl)ethanone', '2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone', 'UNII-FF33NL9U5G', 'CHEMBL3287218', '(R)-2-(2-Methylimidazo[2,1-b]thiazol-6-yl)-1-(2-(5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl)-2,7-diazaspiro[3.5]nonan-7-yl)ethan-1-one', 'Ethanone, 1-(2-((1R)-2,3-dihydro-5-(6-methyl-4-pyrimidinyl)-1H-inden-1-yl)-2,7-diazaspiro(3.5)non-7-yl)-2-(2-methylimidazo(2,1-b)thiazol-6-yl)-', '2-{2-METHYLIMIDAZO[2,1-B][1,3]THIAZOL-6-YL}-1-{2-[(1R)-5-(6-METHYLPYRIMIDIN-4-YL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2,7-DIAZASPIRO[3.5]NONAN-7-YL}ETHANONE', 'GTPL9060', 'SCHEMBL2445443', 'ZIUDADZJCKGWKR-AREMUKBSSA-N', 'GLXC-25339', 'BDBM50019926', 'AKOS034831614', 'DB14870', 'AC-36924', 'HY-12584', 'MS-29520', 'CS-0012053', 'PF 5190457', 'G14477', 'A934594', 'PF-05190457, >=95% (HPLC)', 'Q27088321', '(R)-2-(2-methylimidazo[2,1-b]thiazol-6-yl)-1-(2-(5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl)-2,7-diazaspiro[3.5]nonan-7-yl)ethanone', '2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-{2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1 h-inden-1-yl]-2,7-diazaspiro[3.5]non-7-yl}ethanone)', '7-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]-2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane', 'PF 05190457', 'PF-5190457', 'PF-5190457', '1334782-79-4']	512.235831	3.756260000000003	positive	mcebio	pluskal_mce_1D2_K3_id
HAORKNGNJCEJBX-UHFFFAOYSA-N	HAORKNGNJCEJBX	Cc1cc(C2CC2)nc(Nc2ccccc2)n1	Cc1cc(C2CC2)nc(Nc2ccccc2)n1	Cyprodinil	['Cyprodinil', '121552-61-2', '4-Cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine', '4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine', '2-Pyrimidinamine, 4-cyclopropyl-6-methyl-N-phenyl-', 'HSDB 7019', '42P6T6OFWZ', 'CHEBI:4045', 'DTXSID1032359', '4-cyclopropyl-6-methyl-N-phenyl-pyrimidin-2-amine', 'Cyprodinil 10 microg/mL in Isooctane', 'Cyprodinil 100 microg/mL in Methanol', 'Cyprodinil 1000 microg/mL in Acetone', 'Cyprodinil 10 microg/mL in Acetonitrile', '2-Anilino-4-cyclopropyl-6-methylpyrimidine', '(4-Cyclopropyl-6-methyl-pyrimidin-2-yl)phenyl-13C6-amine', 'Unix', 'UNII-42P6T6OFWZ', 'Chorus', 'CGA 219417', 'CYPRODINIL [MI]', 'CYPRODINIL [HSDB]', 'SCHEMBL22669', '2,3-Difluoro-4-iodoanisole', 'CHEMBL521027', 'DTXCID9012359', 'Tox21_300944', 'AKOS015915327', 'NCGC00163795-01', 'NCGC00163795-02', 'NCGC00163795-03', 'NCGC00254846-01', '2-anilino-4-methyl-6-cyclopropylpyrimidine', 'HY-116214', '2-anilino-4-methyl-6-cyclopropyl-pyrimidine', 'CAS-121552-61-2', 'CS-0064379', 'NS00000118', 'Cyprodinil, PESTANAL(R), analytical standard', '2-phenylamino-4-methyl-6-cyclopropylpyrimidine', 'G13001', 'EN300-5476312', 'A804753', 'J-004523', 'Q3008902', '4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine, 9CI', '1773496-63-1', 'Cyprodinil-[d5]', 'Cyprodinil-[13C6]', 'FT-0603148', 'Cyprodinil', 'Cyprodinil', '121552-61-2']	225.126597	2.535380000000001	positive	mcebio	pluskal_mce_1D2_K3_id
IBPVXAOOVUAOKJ-UHFFFAOYSA-N	IBPVXAOOVUAOKJ	Fc1cc(-c2c3nc(-c4cn(C5CCNCC5)nc4)cnc3ccc2)cc(F)c1CN1CCOCC1	Fc1cc(-c2c3nc(-c4cn(C5CCNCC5)nc4)cnc3ccc2)cc(F)c1CN1CCOCC1	NVP-BSK805	['NVP-BSK805', '1092499-93-8', '4-(2,6-difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)quinoxalin-5-yl)benzyl)morpholine', 'CHEMBL1092926', 'BSK 805', '8-(3,5-difluoro-4-(morpholinomethyl)phenyl)-2-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)quinoxaline', '8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline', '8-[3,5-DIFLUORO-4-(MORPHOLIN-4-YLMETHYL)PHENYL]-2-[1-(PIPERIDIN-4-YL)PYRAZOL-4-YL]QUINOXALINE', 'DQX', 'NVP-BSK 805 HCl', 'SCHEMBL2800994', 'EX-A286', 'IBPVXAOOVUAOKJ-UHFFFAOYSA-N', 'BCP29570', 'BDBM50315231', 'AKOS027422657', 'CS-1629', 'NCGC00263202-01', 'NCGC00263202-08', '8-(3,5-Difluoro-4-morpholin-4-ylmethyl-phenyl)-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)-quinoxaline', 'AC-28460', 'HY-14722', 'Q27459702', 'NVP-BSK 805;NVPBSK805; NVP BSK805; BSK805; BSK 805;BSK-805', '4-[[2,6-difluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)quinoxalin-5-yl]phenyl]methyl]morpholine', '8-(3,5-DIFLUORO-4-(MORPHOLINOMETHYL)PHENYL)-2-(1-(PIPERIDIN-4-YL)-1H-PYRAZOL-4-YL)QUINOXALINE DIHYDROCHLORIDE', 'MFCD22419018', '1942919-79-0', 'NVP-BSK805 (dihydrochloride)', 'NVP-BSK805 2HCl', 'NVP-BSK805 dihydrochloride', 'NVP-BSK805 (hydrochloride)', 'BSK805', '4-[[2,6-difluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)quinoxalin-5-yl]phenyl]methyl]morpholine;dihydrochloride', '8-[3,5-Difluoro-4-(4-morpholinylmethyl)phenyl]-2-[1-(4-piperidinyl)-1H-pyrazol-4-yl]quinoxaline dihydrochloride', 'JAK2 inhibitor', '1092499-93-8 (free base)', 'CHEMBL4634656', 'SCHEMBL23860571', 'DTXSID20720930', 'NVP-BSK805/NVPBSK805', 'BCP23423', 'EX-A4540', 'HY-14722A', 's2686', 'AKOS028109721', 'BCP9001012', 'CCG-264979', '8-(3,5-difluoro-4-(morpholinomethyl)phenyl)-2-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)quinoxaline dihydr', 'AS-16275', 'DA-47942', 'BCP0726000306', 'FT-0726394', 'SW219437-1', 'A895112', 'J-002254', 'NVP-BSK805 2HCl (1092499-93-8 free base)', 'NVP-BSK805 2HCl (1092499-93-8(free base))', 'NVP-BSK805 dihydrochloride;BSK805 dihydrochloride;NVPBSK805;NVP BSK805;NVP-BSK805', '8-{3,5-Difluoro-4-[(morpholin-4-yl)methyl]phenyl}-2-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]quinoxaline--hydrogen chloride (1/2)', 'NVP-BSK805', 'NVP-BSK805 (dihydrochloride)', '1942919-79-0']	490.229266	2.952030000000001	positive	mcebio	pluskal_mce_1D2_K3_id
KQWPYXBWZWLRMZ-UHFFFAOYSA-N	KQWPYXBWZWLRMZ	Cc1cc2c(cc1)[nH]c1c2CCCC1C(N)=O	Cc1cc2c(cc1)[nH]c1c2CCCC1C(N)=O	SIRT1-IN-1	['SIRT1-IN-1', '6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide', '352554-02-0', 'CHEMBL115600', 'SMR000041923', 'ChemDiv3_015530', 'Oprea1_169494', 'MLS000036457', 'SCHEMBL8244015', '(6-Methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)formamide', 'HMS1517B20', 'HMS2582N08', 'HMS3448P13', 'BDBM50178773', 'STL336698', 'AKOS021714064', 'MS-23295', 'HY-136199', 'CS-0120561', 'G12668', 'SR-01000001381', 'SR-01000001381-2', 'SIRT1-IN-1', 'SIRT1-IN-1', '352554-02-0']	228.126263	1.78897	missing	mcebio	pluskal_mce_1D2_K3_id
IIUNSVLRVWGJRM-UHFFFAOYSA-N	IIUNSVLRVWGJRM	O=C(Nc1cccc(-c2nc(-c3c(Cl)cc(NC(=O)c4cnccc4)cc3)no2)c1)Nc1cc(C(F)(F)F)c(NC(=O)C2CC2)cc1	O=C(Nc1cccc(-c2nc(-c3c(Cl)cc(NC(=O)c4cnccc4)cc3)no2)c1)Nc1cc(C(F)(F)F)c(NC(=O)C2CC2)cc1	EGFR-IN-8	['EGFR-IN-8', '2407957-87-1', 'N-(3-Chloro-4-(5-(3-(3-(4-(cyclopropanecarboxamido)-3-(trifluoromethyl)phenyl)ureido)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)nicotinamide', 'N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide', 'starbld0000884', 'EGFR-IN-8?', 'CHEMBL4443455', 'WLZ3366', 'EX-A7176', 'NSC826121', 'AKOS040733075', 'NSC-826121', 'AC-36780', 'MS-31022', 'HY-126320', 'CS-0102598', 'G17002', 'N-(3-chloro-4-{5-[3-({[4-cyclopropaneamido-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)pyridine-3-carboxamide', 'EGFR-IN-8', 'EGFR-IN-8', '2407957-87-1']	661.145215	5.323700000000002	both	mcebio	pluskal_mce_1D2_K3_id
DOBZFFWLHXORTB-UHFFFAOYSA-N	DOBZFFWLHXORTB	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1	N-Deshydroxyethyl Dasatinib	['N-Deshydroxyethyl Dasatinib', '910297-51-7', 'BMS-528691', 'N-Deshydroxyethyl dasatinib metabolite M4', 'UNII-38T0L9673E', '38T0L9673E', 'N-DeshydroxyethylDasatinib-d8', 'N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide', 'N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(1-piperazinyl)-4-pyrimidinyl]amino]-5-thiazolecarboxamide', 'N-Deshydroxyethyl BMS-354825', 'N-(2-Chloro-6-methyl-phenyl)-2-((2-methyl-6-piperazin-1-yl-pyrimidin-4-yl)amino)thiazole-5-carboxamide', 'N-(2-Chloro-6-methylphenyl)-2-((2-methyl-6-(piperazin-1-yl)pyrimidin-4-yl)amino)thiazole-5-carboxamide', 'SCHEMBL1147163', 'CHEMBL4538000', 'DTXSID60470341', 'DOBZFFWLHXORTB-UHFFFAOYSA-N', 'AKOS030255256', 'AT40443', 'AC-30421', 'DB-265662', 'HY-107447', 'CS-0028504', 'EN300-6481332', 'A820302', 'Q27256815', 'N-(2-chloranyl-6-methyl-phenyl)-2-[(2-methyl-6-piperazin-1-yl-pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide', 'N-(2-Chloro-6-methylphenyl)-2-(2-methyl-6-(piperazin-1-yl)pyrimidin-4-ylamino)thiazole-5-carboxamide', 'N-(2-chloro-6-methylphenyl)-2-{[2-methyl-6-(1-piperazinyl)-4-pyrimidinyl]amino}-1,3-thiazole-5-carboxamide', 'N-(2-CHLORO-6-METHYLPHENYL)-2-{[2-METHYL-6-(PIPERAZIN-1-YL)PYRIMIDIN-4-YL]AMINO}-1,3-THIAZOLE-5-CARBOXAMIDE', 'FT-0666020', 'B0708-469807', 'N-Deshydroxyethyl Dasatinib', 'N-Deshydroxyethyl Dasatinib', '910297-51-7']	443.129507	1.92227	both	mcebio	pluskal_mce_1D2_K3_id
KIEQQZZDWUNUQK-MRXNPFEDSA-N	KIEQQZZDWUNUQK	CCc1c(C#N)c(N(C)C)nc(SC(C(N)=O)c2ccccc2)c1C#N	CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N	GSK-3484862	['GSK-3484862', '2170136-65-7', 'GSKMI-714', '(2R)-2-[3,5-dicyano-6-(dimethylamino)-4-ethylpyridin-2-yl]sulfanyl-2-phenylacetamide', 'SCHEMBL19717424', 'BDBM491120', 'US10975056, Example 64', 'NSC825088', 'US10975056, Example 308', 'AKOS040733303', 'GSK3484862', 'NSC-825088', 'MS-25840', 'HY-135146', 'CS-0109599', 'G17433', 'EN300-27187991', '(2R)-2-{[3,5-dicyano-6-(dimethylamino)-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide', '(R)-2-((3,5-dicyano-6-(dimethylamino)-4-ethylpyridin-2-yl)thio)-2-phenylacetamide', '(R)-2-(3,5-dicyano-6-(dimethylamino)-4-ethylpyridin-2-ylthio)-2-phenylacetamide', 'GSK-3484862', 'GSK-3484862', '2170136-65-7']	365.131031	2.0645999999999995	both	mcebio	pluskal_mce_1D2_K3_id
GVTRUVGBZQJVTF-ORAYPTAESA-N	GVTRUVGBZQJVTF	COC1=CC23CCN(C)C(Cc4c2c(O)c(OC)cc4)C3=CC1=O	COC1=C[C@@]23CCN(C)[C@@H](Cc4c2c(O)c(OC)cc4)C3=CC1=O	Sinoacutine	['Sinoacutine', '4090-18-0', 'Sinoacutin', '(-)-salutaridine', 'Salutaridine, (-)-', '(-)-Sinoacutine', 'UNII-7UOY4F98SF', '7UOY4F98SF', '(-?)?-?Salutaridine', 'Morphinan-7-one, 5,6,8,14-tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-, (9alpha,13alpha)-', '(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one', 'L-Sinoacutine', '(-)-alutaridine', '(-)-Floripavine', '(-)-Salutarine', 'SCHEMBL563454', 'SALUTARIDINE (-)-FORM', 'CHEMBL402782', 'DTXSID201026889', 'HY-N2256', 's9420', 'SALUTARIDINE (-)-FORM [MI]', 'AKOS037514728', 'CCG-267781', 'FS-9869', 'AC-34616', 'CS-0019585', 'E80704', 'Q27268875', '9.ALPHA.,13.ALPHA.-MORPHINAN-7-ONE, 5,6,8,14-TETRADEHYDRO-4-HYDROXY-3,6-DIMETHOXY-17-METHYL-', '9alpha,13alpha-MORPHINAN-7-ONE, 5,6,8,14-TETRADEHYDRO-4-HYDROXY-3,6-DIMETHOXY-17-METHYL-', 'MORPHINAN-7-ONE, 5,6,8,14-TETRADEHYDRO-4-HYDROXY-3,6-DIMETHOXY-17-METHYL-, (9.ALPHA.,13.ALPHA.)-', '(-\u200b)\u200b-\u200bSalutaridine', 'Sinoacutine', '(-\u200b)\u200b-\u200bSalutaridine', '4090-18-0']	327.147058	0.9039599999999997	positive	mcebio	pluskal_mce_1D2_K3_id
DGQOCLATAPFASR-UHFFFAOYSA-N	DGQOCLATAPFASR	O=C1C(O)=C(O)C(=O)C(O)=C1O	O=C1C(O)=C(O)C(=O)C(O)=C1O	Tetrahydroxyquinone	['Tetrahydroxyquinone', 'tetroquinone', '319-89-1', '2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione', 'Tetrahydroxy-1,4-benzoquinone', 'Kelox', 'Tetrahydroxy-p-benzoquinone', 'Terasin', 'HPEK-1', 'Tetrahydroxy-p-quinone', 'Tetrahydroxy-1,4-quinone', 'Tetrahydroxyparabenzoquinone', 'Tetroquinona', 'Tetroquinonum', '2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-', '2,3,5,6-Tetrahydroxy-p-benzoquinone', 'NSC-112931', '2,3,5,6-tetrahydroxy-1,4-benzoquinone', 'U7L4P6H0SU', 'DTXSID9045897', 'NSC112931', 'NCGC00095043-01', 'p-Benzoquinone, 2,3,5,6-tetrahydroxy-', 'Tetrahydroxy-1,4-benzoquinone;Tetrahydroxybenzoquinone', 'DTXCID7025897', 'Tetrochinone', 'Tetrochinone [DCIT]', 'Tetrahydroxy-1,4-benzoquinone Hydrate', 'CAS-319-89-1', 'Tetroquinone [USAN:INN]', 'UNII-U7L4P6H0SU', 'Tetroquinonum [INN-Latin]', 'Tetroquinona [INN-Spanish]', 'Tetraoxychinon', 'SR-05000002066', 'tetrahydroxy quinone', 'EINECS 206-275-5', 'NSC 112931', 'Spectrum_001691', 'Prestwick0_000835', 'Prestwick1_000835', 'Prestwick2_000835', 'Prestwick3_000835', 'Spectrum2_000866', 'Spectrum3_000750', 'Spectrum4_000847', 'Spectrum5_001627', 'TETROQUINONE [MI]', 'Tetroquinone (USAN/INN)', 'TETROQUINONE [INN]', 'TETROQUINONE [USAN]', 'BSPBio_000789', 'BSPBio_002340', 'KBioGR_001453', 'KBioSS_002171', 'DivK1c_000623', 'SCHEMBL167587', 'SPECTRUM1503330', 'SPBio_000911', 'SPBio_002710', '2,3,5,6-Tetrahydroxy-2,5-cyclohexadiene-1,4-dione', 'BPBio1_000869', 'SCHEMBL4657549', 'CHEMBL1329029', 'HMS501P05', 'KBio1_000623', 'KBio2_002171', 'KBio2_004739', 'KBio2_007307', 'KBio3_001560', 'CHEBI:137472', 'NINDS_000623', 'HMS1922A16', 'HMS2093E07', 'Pharmakon1600-01503330', '2,5,6-Tetrahydroxy-p-benzoquinone', 'HY-B1106', 'YEA33416', 'Tox21_111400', 'CCG-39742', 'MFCD00001597', 'NSC758457', 'p-Benzoquinone,3,5,6-tetrahydroxy-', 'STL453704', 'AKOS006228209', 'Tox21_111400_1', 'CS-4703', 'DS-3819', 'NSC-758457', '2,4-dione, 2,3,5,6-tetrahydroxy-', 'IDI1_000623', 'NCGC00095043-02', 'NCGC00095043-03', 'NCGC00095043-04', 'NCGC00095043-07', '2,3,5,6-Tetrahydroxybenzo-1,4-quinone', 'AC-18203', '2,3,5,6-tetrahydroxy-[1,4]benzoquinone', 'SBI-0051815.P002', 'DB-068561', '2,3,5,6-Tetrahydroxybenzo-1,4-quinone #', 'NS00029202', 'T1090', 'D06096', 'F17741', 'AB00052347_04', 'A821088', 'J-018590', 'Q3546866', 'SR-05000002066-1', '2,3,5,6-Tetrahydroxy-2,5-cyclohexadien-1,4-dione', '4-benzoquinone', 'Tetrahydroxy-1', 'tetrahydroxybenzoquinone', 'tetrahydroxycyclohexa-2,5-diene-1,4-dione', 'FT-0656093', '1215458-51-7', 'Tetrahydroxyquinone (hydrate)', '123334-16-7', '2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione hydrate', 'Tetrahydroxy-1,4-quinone hydrate', 'Tetrahydroxyquinone (monohydrate)', 'Tetrahydroxyquinone hydrate', 'Tetrahydroxyquinone monohydrate', '2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione;hydrate', 'Tetrahydroxy-1,4-quinone monohydrate', 'MFCD00149070', '2,3,5,6-Tetrahydroxycyclohexa-2,5-diene-1,4-dione xhydrate', '2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, hydrate', 'Prestwick_964', 'SCHEMBL565084', 'tetrahydroxy-1,4quinone hydrate', 'CHEMBL1559303', 'HY-B1106A', 'HMS1570H11', 'HMS2097H11', 'AKOS015855341', 'CCG-220835', 'NCGC00017023-01', 'Tetrahydroxy-1,4-quinone hydrate, 99%', 'AS-71894', 'SY235247', 'CS-0142966', 'FT-0659816', 'D94453', 'A805058', 'tetrahydroxycyclohexa-2,5-diene-1,4-dione hydrate', 'SR-05000002066-2', 'Tetrahydroxy-1,4-benzoquinone (hydrate); Tetrahydroxybenzoquinone (hydrate)', 'Tetrahydroxyquinone', 'Tetrahydroxyquinone (hydrate)', '1215458-51-7']	172.000788	-0.2065999999999999	missing	mcebio	pluskal_mce_1D2_K4_id
XEAQIWGXBXCYFX-GUOLPTJISA-N	XEAQIWGXBXCYFX	COC1=CC(=O)OC(C=Cc2ccccc2)C1	COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1	Kawain	['Kawain', 'kavain', '500-64-1', '(+)-Kavain', 'Gonosan', 'L-KAWAIN', '(R)-(+)-Kavain', 'Kavain, dl-', 'Kawaih', 'D-Kawain', 'DTXSID5033595', 'W1ES06373M', 'NSC 112162', 'NSC-112162', '(+)-KAWAIN', 'CHEBI:6117', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-, (+)-', 'DTXCID3013595', '(R)-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one', '(R,E)-4-methoxy-6-styryl-5,6-dihydro-2H-pyran-2-one', 'KAWAIN (USP-RS)', 'KAWAIN [USP-RS]', 'Cavain', '2H-PYRAN-2-ONE, 5,6-DIHYDRO-4-METHOXY-6-STYRYL-, (R)-', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, (R-(E))-', '2H-PYRAN-2-ONE, 5,6-DIHYDRO-4-METHOXY-6-((1E)-2-PHENYLETHENYL)-, (6R)-', 'kavaine', 'UNII-W1ES06373M', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]-', 'Kavaform (TN)', 'CAS-500-64-1', 'EINECS 207-907-2', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-', 'KAWAIN [WHO-DD]', 'Prestwick2_000207', 'Prestwick3_000207', 'KAWAIN [MI]', 'BSPBio_000193', 'MLS002154236', 'SCHEMBL515202', 'BPBio1_000213', 'CHEMBL578607', '2,6-Heptadienoic acid, 5-hydroxy-3-methoxy-7-phenyl-, delta-lactone', 'CHEBI:92164', '4-Methoxy-6-(beta-phenylvinyl)-5,6-dihydro-alpha-pyrone', 'HMS1568J15', 'HMS2095J15', 'HMS2230N15', 'HMS3887G03', '5-Hydroxy-3-methoxy-7-phenyl-2,6-heptadienoic acid gamma-lactone', 'HY-B1671', 'Tox21_200907', 'NSC112162', 's9409', 'AKOS030631732', 'CCG-266792', 'NCGC00091905-01', 'NCGC00091905-02', 'NCGC00091905-03', 'NCGC00091905-05', 'NCGC00258461-01', 'AC-35093', 'MS-23309', 'SMR001233508', 'AB00513818', 'CS-0013634', 'NS00080159', 'C09947', 'D08096', 'Q-100559', 'Q3194310', 'BRD-K09497549-001-03-6', '2H-Pyran-2-one,6-dihydro-4-methoxy-6-styryl-, (+)-', '2H-Pyran-2-one,6-dihydro-4-methoxy-6-styryl-, (R)-', '(2R)-4-methoxy-2-[(E)-styryl]-2,3-dihydropyran-6-one', '(R-(E))-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one', '(6R)-4-methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one', '2H-Pyran-2-one,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]-', '3155-48-4', 'Kawain', 'Kavain', '3155-48-4']	230.094294	2.4908900000000003	positive	mcebio	pluskal_mce_1D2_K4_id
CMEQHOXCIGFZNJ-UHFFFAOYSA-N	CMEQHOXCIGFZNJ	NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1	NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1	URB937	"['URB937', '1357160-72-5', ""3'-carbamoyl-6-hydroxybiphenyl-3-yl cyclohexylcarbamate"", 'URB 937', 'URB-937', 'CHEMBL2402927', '[3-(3-carbamoylphenyl)-4-hydroxyphenyl] N-cyclohexylcarbamate', ""3'-Carbamoyl-6-hydroxy-[1,1'-biphenyl]-3-yl cyclohexylcarbamate"", ""3'-(Aminocarbonyl)-6-hydroxy[1,1'-biphenyl]-3-yl N-cyclohexylcarbamate"", 'SCHEMBL528582', 'GTPL11817', 'DTXSID801018151', ""cyclohexylcarbamic acid 3'-carbamoyl-6-hydroxybiphenyl-3-yl ester"", 'EX-A4088', 'BDBM50437227', 'AKOS027422596', 'NCGC00351474-02', 'AC-36524', 'MS-25529', 'DB-378594', 'HY-116477', 'CS-0065602', 'NS00017276', 'G14205', 'A936336', ""3'-CARBAMOYL-6-HYDROXY-[1,1'-BIPHENYL]-3-YL N-CYCLOHEXYLCARBAMATE"", 'URB937', 'URB937', '1357160-72-5']"	354.157957	2.21965	both	mcebio	pluskal_mce_1D2_K4_id
LXMSZDCAJNLERA-ZHYRCANASA-N	LXMSZDCAJNLERA	CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12	spironolactone	"['spironolactone', '52-01-7', 'Aldactone', 'Spirolactone', 'Verospirone', 'Euteberol', 'Verospiron', 'Spirolang', 'Acelat', 'Spironocompren', 'Melarcon', 'Spiresis', 'Spiridon', 'Spiroctan', 'Uractone', 'Urusonin', 'Alderon', 'Spirone', 'Xenalon', 'Dira', 'Spiro-Tablinen', 'Aldactone A', 'Spironolactone A', 'spironolattone', 'Spironolactonum', 'Aldopur', 'Aquareduct', 'Espironolactona', 'Almatol', 'Deverol', 'Aldace', 'Altex', 'Berlactone', 'Abbolactone', 'Diatense', 'SC 9420', 'Spironolactonum [INN-Latin]', 'Espironolactona [INN-Spanish]', 'Spironolactone ceva', 'SC-9420', 'spirotone', 'Carospir', 'HSDB 3184', 'EINECS 200-133-6', 'NSC 150399', 'NSC-150399', 'BRN 0057767', 'CHEBI:9241', 'DTXSID6034186', 'UNII-27O7W4T232', ""Spiro(17H-cyclopenta(a)phenauthrene-17,2'-(3'H)-furan)"", 'MFCD00082250', '27O7W4T232', 'CHEMBL1393', '7-alpha-Acetylthio-3-oxo-17-alpha-pregn-4-ene-21,17-beta-carbolactone', 'Veroshpiron', 'DTXCID4014186', 'SC9420', '4-18-00-01601 (Beilstein Handbook Reference)', 'Spironolactone [USP:INN:BAN:JAN]', 'Spironolattone [DCIT]', 'NSC150399', '17-Hydroxy-7alpha-mercapto-3-oxo-17alpha-pregn-4-ene-21-carboxylic acid, gamma-lactone acetate', ""3'-(3-Oxo-7-alpha-acetylthio-17-beta-hydroxyandrost-4-en-17-beta-yl)propionic acid lactone"", '17-Hydroxy-7-alpha-mercapto-3-oxo-17-alpha-pregn-4-ene-21-carboxylic acid-gamma-lactone-7-acetate', ""S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate"", 'SNL', 'CARDALIS COMPONENT SPIRONOLACTONE', 'SPIRONOLACTONE COMPONENT CARDALIS', 'Aldactide', 'ALDACTAZIDE COMPONENT SPIRONOLACTONE', '7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', 'SPIRONOLACTONE COMPONENT OF ALDACTAZIDE', ""Spiro(17H-cyclopenta(a)phenanthrene-17,2'(5'H)-furan), pregn-4-ene-21-carboxylic acid deriv."", 'Spironolactonum (INN-Latin)', 'SC 15983', 'SPIRONOLACTONE (IARC)', 'SPIRONOLACTONE [IARC]', 'C24H32O4S', 'Espironolactona (INN-Spanish)', 'SPIRONOLACTONE (MART.)', 'SPIRONOLACTONE [MART.]', 'SPIRONOLACTONE (USP-RS)', 'SPIRONOLACTONE [USP-RS]', ""Spiro[17H-cyclopenta[a]phenauthrene-17,2'-(3'H)-furan]"", 'Spironolactone (USP:INN:BAN:JAN)', 'SPIRONOLACTONE (EP MONOGRAPH)', 'SPIRONOLACTONE [EP MONOGRAPH]', 'SPIRONOLACTONE (USP MONOGRAPH)', 'SPIRONOLACTONE [USP MONOGRAPH]', 'Aldactone (TN)', ""S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate"", 'SMR000471892', 'SPIRONOLACTONE (EMA EPAR VETERINARY)', 'SPIRONOLACTONE [EMA EPAR VETERINARY]', 'Spiranolactone', '2oax', '3vhu', 'CAS-52-01-7', 'NCGC00015948-02', '3-(3-Keto-7.alpha.-acetylthio-17.beta.-hydroxy-4-androsten-17.alpha.-yl)propionic acid lactone', '7-.alpha.-(acetylthio)-17-.alpha.-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, .gamma.-lactone', ""S-((7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl) ethanethioate"", 'Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, gamma-lactone, (7alpha,17alpha)-', 'Prestwick0_000128', 'Prestwick1_000128', 'Prestwick2_000128', 'Prestwick3_000128', 'SPIRONOLACTONE [MI]', '3-(3-Keto-7-alpha-acetylthio-17-beta-hydroxy-4-androsten-17-alpha-yl)propionic acid lactone', 'SPIRONOLACTONE [INN]', 'SPIRONOLACTONE [JAN]', 'BIDD:PXR0071', 'SCHEMBL20939', 'BSPBio_000176', 'SPIRONOLACTONE [HSDB]', 'SPIRONOLACTONE [INCI]', '17alpha-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7alpha-mercapto-3-oxo-, gamma-lactone, acetate', 'MLS001074672', 'MLS001333253', 'MLS001333254', 'MLS002153245', 'MLS002207058', 'MLS002548846', 'SPIRONOLACTONE [VANDF]', 'SPBio_002115', 'BPBio1_000194', 'GTPL2875', 'SPIRONOLACTONE [WHO-DD]', 'SPIRONOLACTONE [WHO-IP]', 'C03DA01', 'Spironolactone (JP17/USP/INN)', 'HMS1568I18', 'HMS2090N21', 'HMS2095I18', 'HMS2236E06', 'HMS3259G11', 'HMS3712I18', 'AMY40521', 'HY-B0561', 'Spironolactone, 97.0-103.0%', 'SPIRONOLACTONE [ORANGE BOOK]', 'Tox21_113047', 'Tox21_302154', 'BDBM50228080', 'HB2799', 's4054', '4-Pregnen-21-oic acid-17alpha-ol-3-one-7alpha-thiol gamma-lactone 7-acetate', 'AKOS015896401', 'SPIRONOLACTONUM [WHO-IP LATIN]', 'AC-4214', 'CCG-220128', 'DB00421', 'KS-5234', 'NC00482', '7-alpha-(acetylthio)-17-alpha-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, gamma-lactone', 'NCGC00015948-10', 'NCGC00164397-01', 'NCGC00164397-02', 'NCGC00164397-03', 'NCGC00164397-05', 'NCGC00255229-01', ""(1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-5,5'-dione"", '17-alpha-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7-alpha-mercapto-3-oxo-, gamma-lactone acetate', 'BS166385', 'CPD000471892', 'Spironolactone 1.0 mg/ml in Acetonitrile', 'AB00513806', 'NS00000424', 'S0260', 'C07310', 'C75438', 'D00443', 'EN300-123035', 'AB01275520-01', 'AB01275520_02', 'Q422188', 'SR-01000765419', 'SR-05000000452', 'Q-201737', 'SR-01000765419-2', 'SR-05000000452-2', 'BRD-K90027355-001-03-4', 'BRD-K90027355-001-19-0', 'Z1546616196', 'Spironolactone, European Pharmacopoeia (EP) Reference Standard', 'WLN: L E5 B666 FX OV MUTJ A1 E1 KSV1 F-& CT5VOXTJ', '17.alpha.-Pregn-4-ene-21-carboxylic acid, .gamma.-lactone acetate', '7alpha-Acetylsulfanyl-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', ""SPIRO(17H-CYCLOPENTA(A)PHENAUTHRENE-17,2'-(3'H)-FURAN"", 'Spironolactone, United States Pharmacopeia (USP) Reference Standard', '17.alpha.-Pregn-4-ene-21-carboxylic acid, .gamma.-lactone, acetate', 'Pregn-4-ene-21-carboxylic acid, .gamma.-lactone, (7.alpha.,17.alpha.)-', '7alpha-(Acetylthio)-17alpha-hydroxy-3-oxopregn-4-ene-21-carboxylic acid gamma-lactone', 'Spironolactone for system suitability, European Pharmacopoeia (EP) Reference Standard', ""(1R,3aS,3bR,4R,9aR,9bS,11aS)-4-(acetylsulfanyl)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione"", '(7alpha,17alpha)-7-(Acetylthio)-17-hydroxy-3- oxopregn-4-ene-21-carboxylic acid gamma-lactone', ""2'',15''-dimethyl-5,5''-dioxo-(9''R)-spiro[tetrahydrofuran-2,14''-tetracyclo[8.7.0.02,7.011,15]heptadec-6''-ene]-9-yl ethanethioate"", ""2'',15''-dimethyl-5,5''-dioxospiro[tetrahydrofuran-2,14''-tetracyclo[8.7.0.02,7.011,15]heptadec-6''-ene]-9-yl ethanethioate"", ""2'',15''-dimethyl-5,5''-dioxospiro[tetrahydrofuran-2,14''-tetracyclo[8.7.0.02,7.011,15]heptadec-6''-ene]-9-yl ethanethioate(Spiranolactone)"", 'PREGN-4-ENE-21-CARBOXYLIC ACID, 7-(ACETYLTHIO)-17-HYDROXY-3-OXO-,.GAMMA.-LACTONE, (7.ALPHA.,17.ALPHA.)-', ""S-(2''R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,5''-dioxo-1,2,3,4'',5'',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3''H-spiro[cyclopenta[a]phenanthrene-17,2''-furan]-7-yl ethanethioate"", 'ACT02596', '(7?,17?)-7-(Acetylthio)-17-hydroxy-3-oxopregn-4-ene-21-carboxylic acid ?-lactone', ""(7<span class='symbol'>alpha</span>,17<span class='symbol'>alpha</span>)-7-(Acetylthio)-17-hydroxy-3- oxopregn-4-ene-21-carboxylic acid <span class='symbol'>gamma</span>-lactone"", 'spironolactone', 'Spironolactone', '52-01-7']"	416.202131	4.852300000000005	missing	mcebio	pluskal_mce_1D2_K4_id
IGMNYECMUMZDDF-UHFFFAOYSA-N	IGMNYECMUMZDDF	O=C(O)Cc1c(O)ccc(O)c1	O=C(O)Cc1c(O)ccc(O)c1	Homogentisic acid	['Homogentisic acid', '451-13-8', '2,5-Dihydroxyphenylacetic acid', 'Alcapton', 'Homogentisate acid', '2-(2,5-dihydroxyphenyl)acetic acid', 'Homogentisinic acid', 'homogentisate', '(2,5-Dihydroxyphenyl)acetic acid', 'Benzeneacetic acid, 2,5-dihydroxy-', '2,5-Dihydroxybenzeneacetic acid', '2,5-Dihydroxy-alpha-toluic acid', 'Melanic acid', '2,5-Dihydroxyphenylacetate', '2,5-DHPOP', 'Acetic acid, (2,5-dihydroxyphenyl)-', 'BRN 2692860', '2-(3,6-DIHYDROXYPHENYL)ACETIC ACID', '2,5-Dihydroxy-.alpha.-toluic acid', 'NP8UE6VF08', 'MFCD00004324', 'NSC-88940', '71694-00-3', '2,5-dihydroxy-benzeneacetic acid', 'EINECS 207-192-7', 'NSC 88940', 'UNII-NP8UE6VF08', 'Homogentisinate', '1ajp', '4aq6', '2,5-Dihydroxy-a-toluate', 'bmse000200', '2,5-Dihydroxy-alpha-toluate', '2,5-Dihydroxy-benzeneacetate', '4-10-00-01506 (Beilstein Handbook Reference)', '2,5-Dihydroxy-a-toluic acid', 'Homogentisic acid, crystalline', 'SCHEMBL155333', 'HOMOGENTISIC ACID [MI]', '(2,5-dihydroxyphenyl)-Acetate', 'Benzeneacetic acid,5-dihydroxy-', 'DTXSID1060005', 'Acetic acid,5-dihydroxyphenyl)-', 'CHEBI:44747', '2-(2,5-dihydroxyphenyl)aceticacid', '(2,5-dihydroxyphenyl)-Acetic acid', 'NSC88940', 's9352', 'Homogentisic acid, analytical standard', 'AKOS004910342', 'DB08327', '1ST40047', 'AS-19326', 'SY051598', 'DB-020087', 'HY-113283', 'CS-0059508', 'D1050', 'NS00015132', 'C00544', 'T70932', 'A826718', 'Q416054', 'W-109536', '5A20D3D5-DF92-400D-AB62-07CC3E7DBFBB', 'HQ9', 'InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12', 'Homogentisic Acid-13C6', '2-(2,5-dihydroxyphenyl)acetate', '1216468-48-2', '2,5-Dihydroxyphenylacetic acid, 97%', 'FT-0610384', 'FT-0669226', 'Homogentisic acid', 'Homogentisic acid', '451-13-8']	168.042259	-0.2546299999999999	negative	mcebio	pluskal_mce_1D2_K4_id
KOQIAZNBAWFSQM-UHFFFAOYSA-N	KOQIAZNBAWFSQM	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)ccc1	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)ccc1	183321-86-0	['183321-86-0', 'Desmethyl Erlotinib', 'OSI-420, Free Base (Desmethyl Erlotinib)', 'CP 373420', '2-((4-((3-Ethynylphenyl)amino)-7-(2-methoxyethoxy)quinazolin-6-yl)oxy)ethanol', 'Erlotinib metabolite M14', '2-[[4-[(3-Ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]ethanol', 'OSI420', 'X78J9Z28DQ', '2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol', 'OSI 420', 'CP-373420', '2-(4-(3-Ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl)oxyethanol', 'Ethanol, 2-((4-((3-ethynylphenyl)amino)-7-(2-methoxyethoxy)-6-quinazolinyl)oxy)-', 'Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]-', '183321-86-0 pound>>183320-51-6', 'O-Desmethyl Erlotinib', 'Erlotinib, 6-O-Desmethyl-', 'UNII-X78J9Z28DQ', 'OSI-420 FREE BASE', 'SCHEMBL1507409', 'CHEMBL3186743', 'BCPP000136', 'BCP02398', 'EX-A064-1', 'HY-13256A', '2-(4-(3-ethynylphenylamino)-7-(2-methoxyethoxy)quinazolin-6-yloxy)ethanol', 'AKOS025289326', 'BCP9001036', 'NCGC00346578-01', 'MS-26201', 'CS-0003183', 'FT-0673312', 'FT-0673313', 'AB01274806-01', 'AB01274806_02', 'J-011737', 'OSI-420', 'osi-420 (free base)', 'Desmethyl Erlotinib-[d4]', 'B2694-263407', 'OSI-420 (free base); CP-373420', '183321-86-0', 'Desmethyl Erlotinib', '183321-86-0']	379.153206	0.5818300000000003	both	mcebio	pluskal_mce_1D2_K4_id
ZHYQCBCBTQWPLC-UHFFFAOYSA-N	ZHYQCBCBTQWPLC	COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4	COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4	Oxyberberine	['Oxyberberine', 'Berlambine', '549-21-3', '8-Oxyberberine', 'Oxyberberin', 'Ketoberberine', 'JKL 1073A', 'JKL-1073A', '8-BERBINONE, 13,13a-DIDEHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-', 'NSC93138', '9,10-Dimethoxy-2,3-(methylenedioxy)-13,13a-didehydro-8-berbinone', '4A04YKB3FT', 'Berlambine; 8-Oxoberberine; Ketoberberine', 'NSC-93138', '8-Oxoberberine', 'NSC 93138', 'UNII-4A04YKB3FT', 'BRN 0339209', 'JKL1073A', '8H-BENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZIN-8-ONE, 5,6-DIHYDRO-9,10-DIMETHOXY-', '8H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizin-8-one, 5,6-dihydro-9,10-dimethoxy-', 'Prestwick_92', 'BERBERIN-8-ONE', 'Oxyberberine (Berlambine)', '4-27-00-06654 (Beilstein Handbook Reference)', 'CHEMBL11531', 'SCHEMBL229912', 'DTXSID70203389', 'ZHYQCBCBTQWPLC-UHFFFAOYSA-N', 'BCP23559', 'HY-N5027', 'BDBM50508730', 'AKOS037514568', '16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one', 'AC-35010', 'MS-25426', 'CS-0032110', 'NS00094778', 'E80779', 'Q27259321', 'Berbin-8-one, 13,13a-didehydro-9,10-dimethoxy-2,3-(methylenedioxy)-', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-8-one', '9,10-Dimethoxy-5,6-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-8-one #', 'FT-0701411', 'Oxyberberine', 'Oxyberberin', '549-21-3']	351.110673	1.1576	positive	mcebio	pluskal_mce_1D2_K4_id
FONRCZUZCHXWBD-VGOFMYFVSA-N	FONRCZUZCHXWBD	CN(C)CC=CC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1	CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1	THZ2	['THZ2', '1604810-84-5', 'CHEMBL4303287', '(E)-N-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)-3-(4-(dimethylamino)but-2-enamido)benzamide', 'N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide', 'THZ 2', 'THZ-2', 'THZ2?', 'SCHEMBL18313553', 'BCP24675', 'EX-A1531', 'BDBM50526794', 'AKOS030526602', 'CS-3245', 'NCGC00485484-01', 'AC-31601', 'BS-15498', 'HY-12280', 'S7969', 'A906600', 'THZ2', 'THZ2', '1604810-84-5']	565.199301	3.944910000000002	both	mcebio	pluskal_mce_1D2_K4_id
VXFJYXUZANRPDJ-WTNASJBWSA-N	VXFJYXUZANRPDJ	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21	trandolapril	['trandolapril', '87679-37-6', 'Mavik', 'Gopten', 'Odrik', 'Trandolaprilum [Latin]', 'RU 44570', 'Trandolaprilum', 'RU-44570', 'CCRIS 6594', 'UNII-1T0N3G9CRC', '1T0N3G9CRC', 'DTXSID2023692', 'RU44570', 'NSC-758939', 'Trandolapril [USP:INN:BAN]', 'CHEBI:9649', 'DTXCID003692', 'HSDB 8392', 'TARKA COMPONENT TRANDOLAPRIL', 'TRANDOLAPRIL COMPONENT OF TARKA', 'NSC 758939', '(2S,3aR,7aS)-1-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester', '(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid', 'NCGC00182079-02', 'Trandolaprilum (Latin)', 'Udrik', 'TRANDOLAPRIL (MART.)', 'TRANDOLAPRIL [MART.]', '(2S,3aR,7aS)-1-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)octahydro-1H-indole-2-carboxylic acid', '1H-Indole-2-carboxylic acid, 1-((2S)-2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydro-, (2S,3aR,7aS)-', '1H-Indole-2-carboxylic acid, octahydro-1-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-, (2S-(1(R*(R*)),2-alpha,3a-alpha,7a-beta))-', 'TRANDOLAPRIL (USP-RS)', 'TRANDOLAPRIL [USP-RS]', 'Trandolapril (USP:INN:BAN)', 'Odric', 'Preran', 'TRANDOLAPRIL (EP MONOGRAPH)', 'TRANDOLAPRIL [EP MONOGRAPH]', 'TRANDOLAPRIL (USP MONOGRAPH)', 'TRANDOLAPRIL [USP MONOGRAPH]', '(2S)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid', '(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid', '1H-INDOLE-2-CARBOXYLIC ACID, OCTAHYDRO N-((2S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YL)-1-ALANYL (2S,3AR,7AS)', 'CAS-87679-37-6', 'Mavik (TN)', 'NCGC00095153-01', '(2S,3aR,7aS)-1-[(S)-N-[(S)-1-Carboxy-3-phenylpropyl]alanyl]hexahydro-2-indolinecarboxylic acid, 1-ethyl ester', 'Trandolapril; (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]propanoyl]octahydro-1H-indole-2-carboxylic acid', 'Trandolapril Tablets', '1-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydro-1H-indol-2-carboxylic acid', 'TRANDOLAPRIL [MI]', 'TRANDOLAPRIL [INN]', 'TRANDOLAPRIL [JAN]', 'CHEMBL1519', 'TRANDOLAPRIL [VANDF]', 'SCHEMBL16610', 'BIDD:GT0804', 'TRANDOLAPRIL [WHO-DD]', 'Trandolapril (JAN/USP/INN)', 'GTPL6453', 'C09AA10', 'HMS3262J10', 'TRANDOLAPRIL [ORANGE BOOK]', 'HY-B0592', 'Tox21_111453', 'Tox21_113152', 'Tox21_500924', 'BDBM50369775', 's6468', 'AKOS015843316', 'AKOS015896050', 'CCG-222228', 'DB00519', 'KS-1467', 'LP00924', 'SDCCGSBI-0633768.P001', 'NCGC00182079-01', 'NCGC00182079-03', 'NCGC00182079-09', 'NCGC00261609-01', '(2S,3aR,7aS)-1-(N-((1S)-1-((Ethyloxy)carbonyl)-3-phenylpropyl)-L-alanyl)octahydro-1H-indole-2-carboxylic Acid', 'NS00001070', 'Trandolapril, >=98% (HPLC), white powder', 'D00383', 'W18796', 'EN300-7481395', 'A842336', 'Q929420', 'SR-02000000917', 'SR-02000000917-2', 'BRD-K28550399-001-01-4', 'Trandolapril, European Pharmacopoeia (EP) Reference Standard', 'Trandolapril, United States Pharmacopeia (USP) Reference Standard', '(2S,3aR,7aS)-1-((2S)-2-(((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acid', '(2S,3aR,7aS)-1-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acid', '(2S,3aR,7aS)-1-((S)-N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)alanyl)hexahydro-2-indoline  carboxylic  acid', '(2s,3ar,7as)-1-[(2s)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1h-indole-2-carboxylic acid', '(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-Ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid', '2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid, Mavik', 'Trandolapril/(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-Ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylicacid', 'MFCD00865776', 'trandolapril', 'Trandolapril', '87679-37-6']	430.246772	2.71859	both	mcebio	pluskal_mce_1D2_K4_id
VGYFMXBACGZSIL-MCBHFWOFSA-N	VGYFMXBACGZSIL	O=C(O)CC(O)CC(O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1	O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1	Pitavastatin	['Pitavastatin', 'Itavastatin', '147511-69-1', 'Livalo', 'Pitavastatin [INN]', 'NK 104', 'pitavastatia', 'pitavastatine', 'pitavastatinum', 'UNII-M5681Q5F9P', 'CHEBI:32020', 'M5681Q5F9P', 'NK-104', '(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid', 'NSC-760423', '(3R,5S,6E)-7-(2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, (3R,5S,6E)-', 'DTXSID1048384', 'HSDB 8367', '(3R,5S,6E)-7-(2-Cyclopropyl-4-(p-fluorophenyl)-3-quinolyl)-3,5-dihydroxy-6-heptenoic acid', 'NSC 760423', 'P-872441', 'NIKITA', '(3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid', '(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid', 'PITAVASTATIN (MART.)', 'PITAVASTATIN [MART.]', '6-Heptenoic acid, 7-(2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl)-3,5-dihydroxy-, (3R,5S,6E)-', '6-Heptenoic acid, 7-(2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl)-3,5-dihydroxy-, (S-(R*,S*-(E)))-', '121659-03-8', '(E,3R,5S)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid', 'Pitavastatina', '(3r,5s,6e)-7-[2-cyclopropyl-4-(p-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-6-heptenoic acid', 'P 872441', 'PITAVASTATIN [MI]', 'SCHEMBL3369', 'PITAVASTATIN [VANDF]', 'K-924 component Pivastatin', '( )-(3R,5S,6E)-7-(2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolyl)-3,5-dihydroxy-6-heptenoic acid', 'MLS006010096', 'PITAVASTATIN [WHO-DD]', 'SCHEMBL464781', 'GTPL3035', 'CHEMBL1201753', 'DTXCID2028357', 'BDBM86707', 'HY-B0144A', 'C10AA08', 'VGYFMXBACGZSIL-MCBHFWOFSA-N', 'AKOS005145916', 'AM84440', 'DB08860', 'SMR003965244', 'CAS_147511-69-1', 'EN300-25660282', 'Q412677', 'BRD-K75958547-001-01-2', '(+)-(3R,5S,6E)-7-(2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolyl)-3,5-dihydroxy-6-heptenoic acid', '(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy hept-6-enoic acid', '(E)-(3R,5S)-7-[2-Cyclopropyl-4-(4-fluoro-phenyl)-quinolin-3-yl]-3,5-dihydroxy-hept-6-enoic acid', '(e)-(3r,5s)-7-[2-cyclopropyl-4-(4-fluoro-phenyl)-quinolin-3-yl]-3,5-dihydroxy-hept-6enoic acid', 'E-(3R,5S)-7-[2-Cyclopropyl-4-(4fluoro-phenyl)quinolin-3-yl]-3,5-dihydroxy-hept-6-enoic acid', 'Pitavastatin calcium', 'Itavastin', '(3R,5S)-3,5-Dihydroxy-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-6-heptenoic acid', '147526-32-7', 'Pitavastatin (Calcium)', '(3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate', 'pitavastatin cation', 'pitavastatin(1-)', 'CHEBI:71260', 'BDBM50371229', 'NSC779706', 'NSC-779706', 'NCGC00164566-08', 'NCGC00386154-01', 'AB01274731-01', 'A808653', '(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate', '(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-hept-6-enoate;Pitavastatin', 'NK-104 (hemicalcium); Pitavastatin (hemicalcium)', 'Pitavastatin', 'Pitavastatin (Calcium)', '147526-32-7']	421.168936	3.600240000000003	both	mcebio	pluskal_mce_1D2_K4_id
FOCVUCIESVLUNU-UHFFFAOYSA-N	FOCVUCIESVLUNU	S=P(N1CC1)(N1CC1)N1CC1	S=P(N1CC1)(N1CC1)N1CC1	thiotepa	"['thiotepa', '52-24-4', 'THIO-TEPA', 'Triethylenethiophosphoramide', 'Thioplex', 'Thiophosphamide', 'Tiofosfamid', 'Tiofosyl', 'Thiofozil', 'Tespamin', 'Girostan', 'Oncotepa', 'Tespamine', 'Tiofozil', 'Stepa', 'Tri(aziridin-1-yl)phosphine sulfide', 'Oncotiotepa', 'Thiotef', 'Tifosyl', 'Oncothio-tepa', 'TESPA', 'Tio-tef', 'Thio-Tep', 'Thio-tepa S', 'tepadina', 'Ledertepa', 'Thiotriethylenephosphoramide', 'Tris(1-aziridinyl)phosphine sulfide', 'TIO TEF', ""1,1',1''-phosphorothioyltriaziridine"", 'NSC-6396', ""N,N',N''-Triethylenethiophosphoramide"", 'Triethylene thiophosphoramide', 'Triaziridinylphosphine sulfide', 'Triethylenethiophosphorotriamide', 'Tris(ethylenimino)thiophosphate', 'CBC 806495', 'Phosphorothioic acid triethylenetriamide', 'Phosphine sulfide, tris(1-aziridinyl)-', 'Tri(ethyleneimino)thiophosphoramide', 'NCI-C01649', 'NSC 6396', 'SK 6882', 'Tris(aziridinyl)phosphine sulfide', ""Aziridine, 1,1',1''-phosphinothioylidynetris-"", 'Tri-1-aziridinylphosphine sulfide', 'Tris(1-aziridinyl)phosphine sulphide', ""N,N',N''-Triethylenethiophosphamide"", ""N,N',N''-Triethylenethiophosphortriamide"", 'NSC6396', ""1,1',1''-Phosphinothioylidynetrisaziridine"", ""N,N',N''-Triethylenephosphorothioic triamide"", ""N,N',N''-Tri-1,2-ethanediylthiophosphoramide"", ""Thiophosphoramide, N,N',N''-tri-1,2-ethanediyl-"", ""N,N',N''-Tri-1,2-ethanediylphosphorothioic triamide"", 'MLS001333083', 'MLS003389372', '905Z5W3GKH', 'CHEBI:9570', ""Phosphorothioic triamide, N,N',N''-tri-1,2-ethanediyl-"", 'AI 3-24916', 'DTXSID0021339', ""Phosphorothioic triamide, N,N',N''-triethylene-"", 'Tri(1-aziridinyl)phosphine sulfide', 'MFCD00145452', ""AZIRIDINE,1,1',1''-PHOSPHINOTHIOYLIDYNETRIS-"", 'NCGC00095042-04', 'NCGC00095042-06', 'Thiophosphamidum', 'DTXCID201339', 'Thiotepum', 'Tiotepa', 'Thiotepum [INN-Latin]', 'Tiotepa [INN-Spanish]', 'CAS-52-24-4', 'SMR000058542', 'CCRIS 586', 'HSDB 3258', 'AI3-24916', 'SR-05000001855', 'EINECS 200-135-7', 'BRN 0145978', 'UNII-905Z5W3GKH', 'WR-45312', 'thiotepa?', 'Thiotepa [USP:INN:BAN:JAN]', 'Tepadina (TN)', 'Thioplex (TN)', 'Rethio (TN)', 'Thiotepa (Thioplex)', 'Spectrum_001689', 'WR 45312', 'THIOTEPA [HSDB]', 'THIOTEPA [IARC]', 'THIOTEPA [INN]', 'THIOTEPA [JAN]', ""Thiophosphoramide, N,N',N''-triethylene-"", 'THIOTEPA [MI]', 'THIOTEPA [VANDF]', 'Spectrum2_001557', 'Spectrum3_001594', 'Spectrum4_000208', 'Spectrum5_001641', 'THIOTEPA [MART.]', 'tris(aziridin-1-yl)-thioxo-$l^{5}-phosphane', 'CHEMBL671', 'THIOTEPA [USP-RS]', 'THIOTEPA [WHO-DD]', 'Thioplex (TN) (Immunex)', 'Tris(aziridinyl)-phosphine sulfide (thio-tepa)', 'SCHEMBL4760', 'Thiotepa (JAN/USP/INN)', 'THIOTEPA [EMA EPAR]', 'Thio-TEPA, 98%, solid', 'BSPBio_003188', 'KBioGR_000815', 'KBioSS_002169', '4-20-00-00052 (Beilstein Handbook Reference)', 'MLS001333084', 'MLS002207150', 'MLS006009972', 'BIDD:GT0127', 'DivK1c_000817', 'SPECTRUM1503324', 'SPBio_001434', 'tris(aziridin-1-yl)-sulfanylidene-lambda5-phosphane', 'THIOTEPA [ORANGE BOOK]', 'GTPL7622', 'THIOTEPA [USP MONOGRAPH]', 'HMS502I19', 'KBio1_000817', 'KBio2_002169', 'KBio2_004737', 'KBio2_007305', 'KBio3_002688', ""N,N''-Triethylenethiophosphamide"", 'NINDS_000817', 'HMS1922A14', 'HMS2093E05', 'HMS2232P17', 'HMS3372D10', ""N,N''-Triethylenethiophosphoramide"", 'Pharmakon1600-01503324', 'AMY33389', 'BCP04110', 'Tox21_111399', 'Tox21_400065', 'BDBM50418086', 'CCG-39776', 'NSC758455', 's1775', 'AKOS005267118', 'CS-3119', 'DB04572', 'NSC-758455', ""1,1''-Phosphinothioylidynetrisaziridine"", 'IDI1_000817', ""Thiophosphoramide,N',N'' -triethylene-"", ""N,N',N'''-Triethylenethiophosphhoramide"", 'NCGC00095042-01', 'NCGC00095042-02', 'NCGC00095042-03', 'NCGC00095042-05', 'NCGC00095042-07', 'NCGC00095042-08', 'NCGC00095042-09', 'PHOSPHOROTHIOIC TRI(ETHYLENEAMIDE)', 'tris(aziridin-1-yl)-|E?-phosphanethione', 'AS-16885', 'HY-17574', ""N,N''-Triethylenephosphorothioic triamide"", 'NCI60_013117', 'SBI-0051814.P002', '1ST164080', ""Aziridine,1',1''-phosphinothioylidynetris-"", ""N,N''-Tri-1,2-ethanediylthiophosphoramide"", ""Phosphorothioic triamide,N',N''-triethylene"", ""Thiophosphoramide, N,N',N'' -triethylene-"", 'tris(aziridin-1-yl)-lambda5-phosphanethione', 'FT-0600281', 'NS00010011', 'tris(aziridin-1-yl)-$l^{5}-phosphanethione', 'tris(aziridin-1-yl)-sulfanylidenephosphorane', 'WLN: T3NTJ APS&- AT3NTJ&- AT3NTJ', '1-[Di(1-aziridinyl)phosphorothioyl]aziridine #', 'C07641', 'D00583', 'EN300-120883', ""Phosphorothioic triamide, N,N',N''-triethylene"", ""Thiophosphoramide,N',N''-tri-1,2-ethanediyl-"", 'AB00052346-06', 'AB00052346_07', 'A828998', ""N,N''-Tri-1,2-ethanediylphosphorothioic triamide"", 'Q416507', 'Q-201826', 'SR-05000001855-1', 'SR-05000001855-5', ""1,1',1''-PHOSPHINOTHIOYLIDYNETRIS(AZIRIDINE)"", 'BRD-K09631521-001-05-7', ""Phosphorothioic triamide,N',N''-tri-1,2-ethanediyl-"", 'Z1201619320', 'Thiotepa, United States Pharmacopeia (USP) Reference Standard', '1631739-26-8', 'TSPA', 'ALBB-034802', 'GC10080', 'thiotepa', 'Thio-TEPA', '52-24-4']"	189.048955	0.1577000000000001	positive	mcebio	pluskal_mce_1D2_K5_id
ATMNQRRJNBCQJO-UHFFFAOYSA-N	ATMNQRRJNBCQJO	CCCCCCOc1c(C)c(C)c(O)c(C)c1	CCCCCCOc1c(C)c(C)c(O)c(C)c1	HTHQ	['HTHQ', '148081-72-5', '1-O-Hexyl-2,3,5-trimethylhydroquinone', '4-(Hexyloxy)-2,3,6-trimethylphenol', 'HX-1171', 'Phenol, 4-(hexyloxy)-2,3,6-trimethyl-', '4-hexoxy-2,3,6-trimethylphenol', 'hexyloxy trimethylphenol', '4-Hexyloxy-2,3,6-trimethylphenol', 'HX 1171', '70BK60I8RP', 'DTXSID1020697', 'HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)', 'CCRIS 7478', 'UNII-70BK60I8RP', 'DTXCID50697', 'SCHEMBL688955', 'CHEMBL3182532', 'BCP19301', 'EX-A2453', 'Tox21_301245', 'MFCD00927896', 's5314', 'AKOS030239845', 'CCG-266843', 'CS-5979', 'DB12162', 'HEXYLOXY TRIMETHYLPHENOL [INCI]', 'NCGC00255289-01', 'AC-35787', 'AS-63071', 'HY-100768', 'CAS-148081-72-5', 'FT-0669213', 'H1741', 'NS00068601', 'HEXYL-2,3,5-TRIMETHYLHYDROQUINONE, 1-O-', 'J-008439', 'Q27265853', 'A16335', 'HTHQ', 'HTHQ', '148081-72-5']	236.17763	3.187610000000002	missing	mcebio	pluskal_mce_1D2_K5_id
GECHUMIMRBOMGK-UHFFFAOYSA-N	GECHUMIMRBOMGK	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	sulfapyridine	"['sulfapyridine', '144-83-2', 'Sulphapyridine', '2-Sulfapyridine', 'Sulfidine', 'Sulfidin', '2-Sulfanilamidopyridine', 'Streptosilpyridine', '2-Sulfanilylaminopyridine', 'Coccoclase', 'Eubasinum', 'Haptocil', 'Piridazol', 'Plurazol', 'Pyridazol', 'Dagenan', 'Eubasin', 'Relbapiridina', 'Septipulmon', 'Thioseptal', 'Adiplon', 'Pyriamid', 'Trianon', 'Ronin', '2-Sulfanilamidopyridin', 'Solfapiridina', 'Sulfapiridina', 'Sulfapyridinum', 'N-2-Pyridylsulfanilamide', 'N1-2-Pyridylsulfanilamide', '4-amino-N-pyridin-2-ylbenzenesulfonamide', '4-amino-N-(pyridin-2-yl)benzenesulfonamide', 'N(sup 1)-2-Pyridylsulfanilamide', '2-(p-Aminobenzenesulphonamido)pyridine', '4-amino-N-pyridin-2-yl-benzenesulfonamide', 'Benzenesulfonamide, 4-amino-N-2-pyridinyl-', '2-Sulfanilyl aminopyridine', '4-(2-Pyridinylsulfonyl)aniline', '2-(4-Aminobenzenesulfonamido)pyridine', 'N(1)-Pyridylsulfanilamide', '4-[(2-Pyridylamino)sulfonyl]aniline', 'M+B 693', 'N(sup1)-Pyridylsulfanilamide', 'N(1)-2-Pyridylsulfanilamide', 'Sulfanilamide, N1-2-pyridyl-', 'A-499', 'M&B 693', '4-Amino-N,2-pyridinylbenzenesulfonamide', 'M and B 693', 'Sulfapyridinum [INN-Latin]', 'NSC 4753', 'Sulfapiridina [INN-Spanish]', 'M + B 693', 'NSC 41791', 'Sulfanilamide, N(sup 1)-2-pyridyl-', '4-amino-N-(pyridin-2-yl)benzene-1-sulfonamide', 'CHEBI:132842', 'UNII-Y5V2N1KE8U', 'NSC-4753', 'EINECS 205-642-7', 'Y5V2N1KE8U', 'NSC-41791', '4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE', 'Sulfapyridine-13C6', 'DTXSID3026067', '4-amino-n-(2-pyridinyl)benzenesulfonamide', 'AI3-01049', 'MLS000069725', 'DTXCID206067', 'Sulfapyridine [USP:INN:BAN]', 'Sulphapyridin', 'A 499', 'NSC4753', 'EC 205-642-7', 'NCGC00016408-01', 'Sulfanilamide, N1-2(1H)-pyridylidene-', 'CAS-144-83-2', 'SMR000058213', 'SULFAPYRIDINE MELTING POINT STANDARD', 'Solfapiridina [DCIT]', 'Sulfapyridinum (INN-Latin)', 'Sulfapiridina (INN-Spanish)', 'WLN: T6NJ BMSWR DZ', '4-amino-N-(2-pyridyl)benzenesulfonamide', 'SULFAPYRIDINE (MART.)', 'SULFAPYRIDINE [MART.]', 'SULFAPYRIDINE (USP-RS)', 'SULFAPYRIDINE [USP-RS]', 'Sulfapyridine (USP:INN:BAN)', '2-Sulfanilamidopyridin [German]', 'SULFAPYRIDINE (USP IMPURITY)', 'SULFAPYRIDINE [USP IMPURITY]', '4-((2-Pyridylamino)sulfonyl)aniline', 'SULFAPYRIDINE (USP MONOGRAPH)', 'SULFAPYRIDINE [USP MONOGRAPH]', 'Sulfapyridine (TN)', '4-Amino-n-2-pyridinyl-benzenesulfonamide', 'SULFASALAZINE IMPURITY J (EP IMPURITY)', 'SULFASALAZINE IMPURITY J [EP IMPURITY]', 'SR-01000000207', ""N'-2-Pyridylsulfanilide"", 'Sulfapyridine (USP/INN)', 'ulfapyridine', 'Sulfapyridin', 'sulfapyridine III', 'SFY', 'Prestwick_1015', 'Spectrum_000996', 'Sulfapyridine (Dagenan)', 'Prestwick0_000762', 'Prestwick1_000762', 'Prestwick2_000762', 'Prestwick3_000762', 'Spectrum2_001323', 'Spectrum3_001773', 'Spectrum4_000346', 'Spectrum5_001182', 'SULFAPYRIDINE [MI]', 'CHEMBL700', 'Epitope ID:122235', 'Benzenesulfonamide, 4-amino-N-(2-pyridinyl)-', 'SULFAPYRIDINE [INN]', 'cid_5336', 'Sulfapyridine, >=99.0%', 'Oprea1_344996', 'SCHEMBL44219', 'BSPBio_000804', 'BSPBio_003265', 'KBioGR_000751', 'KBioSS_001476', 'AO-801/41077453', 'DivK1c_000216', 'SPECTRUM1500551', 'SPBio_001445', 'SPBio_002743', 'SULFAPYRIDINE [WHO-DD]', 'BPBio1_000886', 'BDBM39340', 'GECHUMIMRBOMGK-UHFFFAOYSA-', 'GTPL12698', 'HMS500K18', 'KBio1_000216', 'KBio2_001476', 'KBio2_004044', 'KBio2_006612', 'KBio3_002766', 'J01EB04', 'NINDS_000216', '4-(2-Pyridinylsulfonyl)aniline #', 'HMS1570I06', 'HMS1921C03', 'HMS2092K05', 'HMS2097I06', 'HMS2233H20', 'HMS3372N13', 'HMS3714I06', 'Pharmakon1600-01500551', 'SULFAPYRIDINE [ORANGE BOOK]', 'HY-B0212', 'NSC41791', 'Tox21_110426', 'CCG-39261', 'M&B693', 'MFCD00038036', 'NSC757329', 's1617', '2-(p-Aminobenzenesulfonamido)pyridine', 'AKOS000121424', 'Tox21_110426_1', 'CS-2157', 'DB00891', 'HS-0063', 'M&B-693', 'NSC-757329', 'IDI1_000216', 'UPCMLD0ENAT5889155:001', 'NCGC00016408-02', 'NCGC00016408-03', 'NCGC00016408-04', 'NCGC00016408-05', 'NCGC00016408-06', 'NCGC00016408-09', 'NCGC00016408-10', 'NCGC00022008-03', 'NCGC00022008-04', 'AC-26818', 'SBI-0051525.P003', '4-azanyl-N-pyridin-2-yl-benzenesulfonamide', 'N1-2(1H)-PYRIDYLIDENESULFANILAMIDE', 'AB00052100', 'NS00000225', 'EN300-21145', 'Sulfapyridine 1000 microg/mL in Acetonitrile', 'D02434', 'AB00052100_14', 'AB00052100_15', 'A808279', 'Sulfapyridine, VETRANAL(TM), analytical standard', 'Q3976827', 'SR-01000000207-2', 'SR-01000000207-3', 'W-108148', 'BRD-K41406082-001-05-5', 'BRD-K41406082-001-09-7', 'Z104492884', '4-amino-N-(1,2-dihydropyridin-2-ylidene)benzenesulfonamide', 'Sulfapyridine, European Pharmacopoeia (EP) Reference Standard', '4-Amino-N-(pyrimidin-2-yl) benzenesulfonamide (Sulfadiazine) (14)', 'Sulfapyridine, United States Pharmacopeia (USP) Reference Standard', 'Sulfapyridine Melting Point Standard, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)', 'Sulfapyridine melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'ALBB-006215', 'STK292439', 'DB-042750', 'BB 0258406', 'FT-0631839', 'FT-0674744', 'sulfapyridine', 'Sulfapyridine', '144-83-2']"	249.057198	0.5953699999999995	positive	mcebio	pluskal_mce_1D2_K5_id
UVSMNLNDYGZFPF-UHFFFAOYSA-N	UVSMNLNDYGZFPF	Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	Pomalidomide	['Pomalidomide', '19171-19-8', 'Actimid', '4-amino-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione', 'Pomalyst', 'CC-4047', 'Imnovid', '4-Aminothalidomide', '4-Amino-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione', 'IMiD 3', '1H-Isoindole-1,3(2H)-dione, 4-amino-2-(2,6-dioxo-3-piperidinyl)-', 'CC 4047', 'IMID-3', '3-Amino-N-(2,6-dioxo-3-piperidyl)phthalimide', 'UNII-D2UX06XLB5', 'D2UX06XLB5', 'CHEBI:72690', 'HSDB 8222', '4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione', 'CC4047', '3-aminio-phthalimido-glutarimide', 'DTXSID40893458', 'C13H11N3O4', '4-amino-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione', 'MFCD12756407', '3-(3-AMINO)-PHTALAMIDO-GLUTARIMIDE', '4-amino-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione', 'Phthalimide, 3-amino-N-(2,6-dioxo-3-piperidyl)-', '1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)-4-aminoisoindoline', 'Pomalidomide [USAN:INN]', 'pomalidomidum', 'Pomalidomida', '4-Amino-2-[(3RS)-2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione', '4-AMINO-2-((3RS)-2,6-DIOXOPIPERIDIN-3-YL)-1H-ISOINDOLE-1,3(2H)-DIONE', 'Pomalyst (TN)', 'Pomalidomide- Bio-X', 'IMiD1', 'POMALIDOMIDE [MI]', 'POMALIDOMIDE [INN]', 'POMALIDOMIDE [JAN]', '3-amino-N-(2,6-dioxo-3-piperidyl)phthalamide', 'POMALIDOMIDE [USAN]', '3-Aminophthalimidoglutarimide', 'POMALIDOMIDE [VANDF]', 'MLS006011261', 'CHEMBL43452', 'POMALIDOMIDE [WHO-DD]', 'SCHEMBL369172', 'GTPL7348', 'Pomalidomide (JAN/USAN/INN)', 'POMALIDOMIDE [EMA EPAR]', 'SCHEMBL19250920', 'BDBM65456', 'IMID-4047', 'CDC-394', 'L04AX06', 'Pomalidomide, >=98% (HPLC)', 's-3-amino-phthalimido-glutarimide', 'UVSMNLNDYGZFPF-UHFFFAOYSA-N', 'DTXCID801323473', 'HMS3655G05', 'HMS3744K07', 'POMALIDOMIDE [ORANGE BOOK]', 'BCP02890', 'BCP09107', 'CFC83849', '4-amino-2-(2,6-dioxo-3-piperidinyl)-1H-Isoindole-1,3(2H)-dione', 'AM9718', 'NSC767909', 'NSC775351', 's1567', 'AKOS013400288', 'CCG-264684', 'CS-0165', 'DB08910', 'NSC-767909', 'NSC-775351', 'SB16552', 'NCGC00346551-01', 'NCGC00346551-03', 'AC-26970', 'AS-17905', 'BP-24477', 'BP164278', 'HY-10984', 'SMR004703012', 'SY054807', 'BCP0726000263', 'FT-0697903', 'P2074', 'SW218099-2', 'D08976', 'EN300-317097', 'AB01565777_02', 'SR-01000941573', 'J-012392', 'J-514302', 'Q7227206', 'SR-01000941573-1', 'Z1269642575', '4-amino-2-(2,6-dioxo(3-piperidyl))isoindoline-1,3-dione', '4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione', '4-Amino-2-((3RS)-2,6-dioxopiperidin-3-yl)-2H-isoindole-1,3-dione', '(S)-pomalidomide', '(R)-pomalidomide', 'Pomalidomide (CC-4047)', 'DA-21486', '4-Amino-2-(2,6-dioxo-3-piperidyl) isoindoline -1,3-dione', 'Pomalidomide', 'Pomalidomide', '19171-19-8']	273.074956	-0.8200300000000009	missing	mcebio	pluskal_mce_1D2_K5_id
DCCSDBARQIPTGU-HSZRJFAPSA-N	DCCSDBARQIPTGU	CC(C)C(=O)Oc1c(C(CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1	CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1	Fesoterodine	['Fesoterodine', '286930-02-7', '(R) Fesoterodine', 'FESO', 'UNII-621G617227', 'DTXSID80182853', 'Fesoterodine (INN)', '[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', '621G617227', 'FESOTERODINE [INN]', '(R)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl isobutyrate', 'FESOTERODINE (MART.)', 'FESOTERODINE [MART.]', 'Propanoic acid, 2-methyl-, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl ester', '2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate', 'Fesoterodine [INN:BAN]', 'fesoterodinum', 'Fesoterodina', '[2-[(1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', 'starbld0000599', 'FESOTERODINE [MI]', 'FESOTERODINE [VANDF]', 'FESOTERODINE [WHO-DD]', 'SCHEMBL121127', 'GTPL7473', 'CHEMBL1201764', 'DTXCID20105344', 'G04BD11', 'CHEBI:135920', 'DCCSDBARQIPTGU-HSZRJFAPSA-N', 'CS-M2392', 'AKOS015841710', 'DB06702', 'NCGC00346540-01', 'NCGC00346540-02', 'NCGC00346540-03', 'AC-32493', 'HY-70053', 'D07226', 'AB01274866-01', 'AB01274866_02', 'EN300-25668967', 'Q4482372', '1206695-46-6', 'Fesoterodine (L-mandelate)', 'Fesoterodine ((S)-2-hydroxy-2-phenylacetic acid)', '2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxy-methylphenyl isobutyrate mandelate', '[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;(2S)-2-hydroxy-2-phenylacetic acid', 'Fesoterodine L-mandelate', 'CS-M2753', 'HY-70053A', 'AKOS037650436', 'CS-14808', 'C12774', '2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxy-methylphenylisobutyratemandelate', 'Fesoterodine', 'Fesoterodine (L-mandelate)', '1206695-46-6']	411.277344	4.754560000000005	positive	mcebio	pluskal_mce_1D2_K5_id
UYMSIPINLJNNOU-UHFFFAOYSA-N	UYMSIPINLJNNOU	COc1cc2nccc(Oc3c(F)cc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3)c2cc1	COc1cc2nccc(Oc3c(F)cc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3)c2cc1	AMG-1	['AMG-1', '913376-84-8', 'SYN1143', 'RON-IN-1', 'N-[3-Fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide', 'N-(3-Fluoro-4-((7-methoxyquinolin-4-yl)oxy)phenyl)-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide', 'N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide', 'N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide', 'N-{3-FLUORO-4-[(7-METHOXYQUINOLIN-4-YL)OXY]PHENYL}-1-(2-HYDROXY-2-METHYLPROPYL)-5-METHYL-3-OXO-2-PHENYLPYRAZOLE-4-CARBOXAMIDE', 'Substituted Pyrazolone, 7', 'SCHEMBL199079', 'CHEMBL445799', 'BDBM24465', 'CHEBI:91386', 'DTXSID201101055', 'HMS3295C15', 'BCP07721', 'AKOS037643405', 'NCGC00345848-01', 'NCGC00345848-02', 'NCGC00345848-03', 'AS-16282', 'HY-18307', 'CS-0007411', 'E75014', 'BRD-K29983336-001-01-2', 'Q27163246', '75H', 'N-[3-fluoro-4-[(7-methoxy-4-quinolinyl)oxy]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-4-pyrazolecarboxamide', 'AMG-1', 'SYN1143', '913376-84-8']	556.212198	3.8630200000000032	both	mcebio	pluskal_mce_1D2_K5_id
RFWGABANNQMHMZ-ZCHJGGQASA-N	RFWGABANNQMHMZ	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1cc(O)c(O)cc1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1cc(O)c(O)cc1	Oleuropein	['Oleuropein', '32619-42-4', 'Oleoeuropein', 'oleoeuropeine', '2-(3,4-Dihydroxyphenyl)ethyl (2S-(2alpha,3E,4beta))-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate', '2O4553545L', 'methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate', '2H-Pyran-4-acetic acid, 3-ethylidene-2-(.beta.-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S,3E,4S)-', 'methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate', 'Methyl (2S,4S,E)-4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate', 'EINECS 251-129-6', 'Oleuropeine', 'Oleuroperin', 'UNII-2O4553545L', 'Oleuropein, 75%', 'Oleuropein, >95%', 'OLEUROPEIN [MI]', 'OLEUROPEIN [INCI]', 'OLEUROPEIN [VANDF]', 'Oleuropein, >=98.0%', 'OLEUROPEIN [USP-RS]', 'OLEUROPEIN [WHO-DD]', 'Oleuropein, analytical standard', 'CHEBI:7747', 'MEGxp0_000369', 'SCHEMBL4306969', 'CHEMBL1911053', 'Oleuropein, >=80% (HPLC)', 'ACon1_000443', 'GTPL11027', 'DTXSID60905103', 'HY-N0292', 'methyl(4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate', 'AKOS015900702', 'CCG-269961', 'NCGC00169074-01', 'NCGC00169074-02', 'NCGC00169074-03', 'AS-56230', '1ST164391', 'CS-0008800', 'O0420', 'S7867', 'Q402625', 'Oleuropein, primary pharmaceutical reference standard', 'BRD-K08037284-001-01-4', 'Oleuropein, European Pharmacopoeia (EP) Reference Standard', 'Oleuropein, United States Pharmacopeia (USP) Reference Standard', '[2S-(2alpha,3E,4beta)]-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester', '2H-PYRAN-4-ACETIC ACID, 3-ETHYLIDENE-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-, 2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER, (2S-(2.ALPHA.,3E,4.BETA.))-', '2H-PYRAN-4-ACETIC ACID, 5-CARBOXY-3-ETHYLIDENE-2-(.BETA.-D-GLUCOSYLOXY)-3,4-DIHYDRO-, 3,4-DIHYDROXYPHENETHYL 5-METHYL ESTER', 'methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate', 'methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylate', 'MFCD16879008', 'A12095', '(4S)-5,6-Dihydro-5-ethylidene-3-(methoxycarbonyl)-6alpha-(beta-D-glucopyranosyloxy)-4H-pyran-4beta-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester', 'Oleuropein', 'Oleuropein', '32619-42-4']	540.184291	-1.6137299999999986	negative	mcebio	pluskal_mce_1D2_K5_id
GYIKGLVKALOGDP-HLEFUGOVSA-N	GYIKGLVKALOGDP	O=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)c(O)c2	O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2	Vaccarin	['Vaccarin', '53452-16-7', 'CID 71307582', '6-(2-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one', '6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one', 'CHEBI:189449', 'DTXSID401319173', 'HY-N1419', 's9230', 'AKOS030573644', 'CCG-270413', 'AS-82970', '1ST158041', 'CS-0016850', '6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one', '6-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}OXAN-2-YL]-5,7-DIHYDROXY-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)CHROMEN-4-ONE', 'Vaccarin6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one', 'Vaccarin', 'Vaccarin', '53452-16-7']	726.200729	-5.322389999999988	both	mcebio	pluskal_mce_1D2_K5_id
DUYJMQONPNNFPI-UHFFFAOYSA-N	DUYJMQONPNNFPI	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	osimertinib	['osimertinib', '1421373-65-0', 'AZD-9291', 'Mereletinib', 'AZD9291', 'AZD 9291', 'UNII-3C06JJ0Z2O', 'Osimertinib [USAN]', 'osimertinibum', '3C06JJ0Z2O', 'AZD-9291 FREE BASE', 'N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide', 'N-(2-{[2-(Dimethylamino)ethyl](Methyl)amino}-4-Methoxy-5-{[4-(1-Methyl-1h-Indol-3-Yl)pyrimidin-2-Yl]amino}phenyl)prop-2-Enamide', 'mereletinib (obsolete INN)', 'N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide', 'CHEBI:90943', 'MereletinibAZD-9291,Osimertinib', '2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-2-propenamide', 'N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide', 'Mereletinib [INN]', 'C28H33N7O2', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)prop-2-enamide', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)acrylamide', 'OSIMERTINIB [MI]', 'OSIMERTINIB [INN]', 'AZD 9291(Osimertinib)', 'Osimertinib (AZD9291)', 'Osimertinib; AZD 9291', 'Osimertinib; AZD-9291', 'OSIMERTINIB [WHO-DD]', 'GTPL7719', 'CHEMBL3353410', 'SCHEMBL14660911', 'AMY9161', 'EX-A314', 'L01XE35', 'DUYJMQONPNNFPI-UHFFFAOYSA-N', 'DTXSID501025961', 'HMS3653E10', 'HMS3672M05', 'BCP08626', 'BDBM50029668', 'MFCD27988062', 'NSC779217', 'NSC781254', 'NSC800812', 's7297', 'AKOS025290756', 'CCG-264683', 'CS-2018', 'DB09330', 'NSC-779217', 'NSC-781254', 'NSC-800812', 'SB22952', 'NCGC00378622-03', 'NCGC00378622-04', 'NCGC00378622-10', 'AC-29019', 'AS-16943', 'HY-15772', '4714B', 'NS00073136', 'SW219863-1', 'EN300-7382438', 'A854509', 'Q21506464', '2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-; N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide; AZD 9291; Osimertinib; Tagrisso', 'N(2{[2(diMethylaMino)ethyl](Methyl)aMino}4Methoxy5{[4(1Methyl1Hindol3yl)pyriMidin2yl]aMino}phenyl)prop2enaMide;Osimertinib', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)acrylamide', 'N-(2-{2-Dimethylaminoethyl-methylamino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'AZD-9291; Mereletinib', 'osimertinib', 'Osimertinib', '1421373-65-0']	499.269573	1.7165100000000004	positive	mcebio	pluskal_mce_1D2_K5_id
YOKBGCTZYPOSQM-HPSWDUTRSA-N	YOKBGCTZYPOSQM	CC(=O)NC(Cc1ccccc1)C(=O)NC1CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C1=O	CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O	PMX-53	['PMX-53', '219639-75-5', 'PMX53', 'CHEMBL41547', 'PMX 53', '(S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methyl)-3-(cyclohexylmethyl)-9-(3-guanidinopropyl)-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-15-yl)-2-acetamido-3-phenylpropanamide', 'AcF-[OP(D-Cha)WR]', '(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide', 'Ac-Phe-[Orn-Pro-cha-Trp-Arg]', 'C5aR-AP', 'GTPL579', 'PMX53?', 'SCHEMBL12971688', 'SCHEMBL16492460', 'Ac-(cyclo-2,6)-F-[OPdChaWR]', 'BDBM50111445', 's6239', 'AKOS040749221', 'CID 6918468', 'HY-106178', 'CS-0025111', 'G13382', 'Q27088422', 'Z4761586611', '3D53', 'PMX-53', 'PMX-53', '219639-75-5']	895.506843	0.7841600000000086	both	mcebio	pluskal_mce_1D2_K5_id
SBEWVVLMFLTQFE-UHFFFAOYSA-N	SBEWVVLMFLTQFE	COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC	COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC	925432-73-1	['925432-73-1', '3,4,5-trimethoxy-N-(2-(3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)benzamide', 'SRT1460', 'SRT-1460', 'SRT 1460', 'FN6D3F3HTG', 'CHEMBL254156', '3,4,5-Trimethoxy-N-(2-(3-(piperazin-1-ylmethyl)-imidazo[2,1-b]thiazol-6-yl)phenyl)benzamide', '3,4,5-trimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide', '3,4,5-Trimethoxy-N-(2-(3-(1-piperazinylmethyl)imidazo(2,1-b)thiazol-6-yl)phenyl)benzamide', '3,4,5-Trimethoxy-N-(2-(3-(piperazin-1-ylmethyl)imidazo(2,1-b)(1,3)thiazol-6-yl)phenyl)benzamide', 'Benzamide, 3,4,5-trimethoxy-N-(2-(3-(1-piperazinylmethyl)imidazo(2,1-b)thiazol-6-yl)phenyl)-', '3,4,5-TRIMETHOXY-N-{2-[3-(PIPERAZIN-1-YLMETHYL)IMIDAZO[2,1-B][1,3]THIAZOL-6-YL]PHENYL}BENZAMIDE', 'UNII-FN6D3F3HTG', 'SCHEMBL1302286', 'DTXSID40636044', 'AMY36549', 'BDBM50228364', 'MFCD19053214', 's6880', 'AKOS016001432', 'DB-079334', 'DB-228439', 'HY-124037', 'CS-0084007', 'A860052', 'J-511115', 'BRD-K20979596-019-01-6', '1001645-57-3', '3,4,5-Trimethoxy-N-(2-{3-[(piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)benzamide', 'FT-0751517', '925432-73-1', 'SRT 1460', '925432-73-1']	507.194025	1.274610000000001	positive	mcebio	pluskal_mce_1D2_K6_id
WPVVMKYQOMJPIN-UHFFFAOYSA-N	WPVVMKYQOMJPIN	NC1CCN(c2nc(Cl)ccc2)CC1	NC1CCN(c2nc(Cl)ccc2)CC1	77145-51-8	"['77145-51-8', '1-(6-chloropyridin-2-yl)piperidin-4-amine', 'SR57227A', '4-Piperidinamine, 1-(6-chloro-2-pyridinyl)-', 'SR-57227', 'S4TP4PN22Y', '4-amino-1-(6-chloro-2-pyridyl)piperidine', '1-(6-chloro-2-pyridinyl)-4-piperidinamine', '1-(6-Chloranylpyridin-2-yl)piperidin-4-amine', 'Tocris-1205', 'NCGC00015931-04', 'Lopac-S-1688', 'Biomol-NT_000141', 'UNII-S4TP4PN22Y', 'Lopac0_001066', 'CHEMBL90472', 'BPBio1_000244', 'GTPL4316', 'SCHEMBL4234263', 'DTXSID8046953', 'CHEBI:92163', 'Tox21 110263', 'MFCD05662317', 'AKOS016343057', 'CCG-205143', 'SDCCGSBI-0051036.P002', 'NCGC00015931-01', 'NCGC00015931-02', 'NCGC00015931-03', 'NCGC00015931-05', 'NCGC00015931-06', 'NCGC00025037-01', 'NCGC00025037-02', 'NCGC00025037-03', 'SY264793', '1-(6-chloro-2-pyridyl)piperidin-4-amine', 'BB 0248183', 'EN300-3540903', 'BRD-K09397065-001-01-6', 'BRD-K09397065-003-03-8', 'Q15410185', 'Z1269207553', ""6'-Chloro-3,4,5,6-tetrahydro-2H-[1,2']bipyridi nyl-4-ylamine"", '1-(6-Chloro-2-pyridyl)piperidine-4-amine', '77145-61-0', 'SR 57227A', 'SR 57227 HYDROCHLORIDE', '4-amino-1-(6-chloro-2-pyridyl)-piperidine hydrochloride', 'SR 57227A hydrochloride', '1-(6-chloropyridin-2-yl)piperidin-4-amine hydrochloride', 'SR-57227A', 'OW45B79UZD', 'DTXSID5045201', 'SR 57,227A', '1-(6-chloro-2-pyridinyl)-4-piperidinamine hydrochloride', '1-(6-chloropyridin-2-yl)piperidin-4-amine;hydrochloride', 'CM 57277', 'DTXCID3025201', 'sr-57227 hydrochloride', 'SMR000449299', 'CAS-77145-61-0', 'SR-01000075564', 'UNII-OW45B79UZD', 'CM57227', '4-amino-1-(6-chloro-2-pyridyl)piperidine hydrochloride', '1-(6-Chloro-2-pyridinyl)-4-piperidinamine monohydrochloride', '4-Amino-1-(6-chloro-2-pyridyl)piperidine monohydrochloride', '4-Piperidinamine, 1-(6-chloro-2-pyridinyl)-, monohydrochloride', 'SR 57227A, solid', 'MLS000758285', 'MLS001424006', 'SR57227HYDROCHLORIDE', 'SCHEMBL3282207', 'sr57227', 'CHEMBL1256322', 'CDA14561', 'Tox21_110263', 'AKOS024456463', 'Tox21_110263_1', 'CCG-100768', 'LP01066', 'NC00018', 'NCGC00015931-07', 'NCGC00094345-01', 'BS-52940', 'HY-102064', 'CS-0022935', 'EU-0101066', 'C90541', 'EN300-10004884', 'SR-01000075564-2', 'SR-01000075564-3', '1-(6-chloropyridin-2-yl)piperidin-4-aminehydrochloride', '77145-51-8', 'SR 57227A', '77145-61-0']"	211.087625	1.2818899999999998	positive	mcebio	pluskal_mce_1D2_K6_id
VAMJZLUOKJRHOW-XEASWFAXSA-N	VAMJZLUOKJRHOW	CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(=COC)C(=O)OC	C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC	Geissoschizine methyl ether	['Geissoschizine methyl ether', '60314-89-8', 'TNN2THT2NX', 'methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate', '(Z)-Methyl 2-((2S,12bS,E)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate', 'UNII-TNN2THT2NX', 'SCHEMBL22615910', 'DTXSID101045604', 'HY-N2411', 'O-METHYL-16Z-GEISSOSCHIZINE', 'AKOS037515314', 'AS-83712', 'CS-0022612', 'D85033', 'Q15410960', '(Z)-Methyl2-((2S,12bS,E)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate', 'CORYNAN-16-CARBOXYLIC ACID, 16,17,19,20-TETRADEHYDRO-17-METHOXY-, METHYL ESTER, (16Z,19E)-', 'INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYLIDENE-1,2,3,4,6,7,12,12B-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (2S-(2.ALPHA.(Z),3E,12B.BETA.))-', 'methyl (Z)-2-((2S,12bS,E)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate', 'Geissoschizine methyl ether', 'Geissoschizine methyl ether', '60314-89-8']	366.194343	3.198760000000002	positive	mcebio	pluskal_mce_1D2_K6_id
IPMYMEWFZKHGAX-ZKSIBHASSA-N	IPMYMEWFZKHGAX	O=c1cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c2c1O	O=c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c2c1O	UNII-1IA46M0D13	['UNII-1IA46M0D13', 'CHEMBL346119', 'GTPL12464', 'DTXSID40196916', 'HY-N0243', 'BDBM50487716', 'CS-5885', 'AC-34090', 'PD132145', 'T3962', 'Q415677', '(4az,7e,9z)-1-((2r,3r)-3,4-dihydro-3,5,7-trihydroxy-2h-chromen-2-yl)-3,4,5-trihydroxy-8-((2r,3r)-3,5,7-trihydroxychroman-2-yl)-6h-benzo[7]annulen-6-one', '5H-Benzocyclohepten-5-one, 1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-', '4670-05-7', 'Theaflavin', 'Theaflavine', '3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one', '1,8-Bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one', '3,4,6-Trihydroxy-1,8-bis((2R,3R)-3,5,7-trihydroxychroman-2-yl)-5H-benzo[7]annulen-5-one', '1,8-Bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one', 'Spectrum_000527', 'SpecPlus_000296', 'THEAFLAVINE [MI]', 'Spectrum2_001765', 'Spectrum3_000698', 'Spectrum4_001488', 'Spectrum5_000195', 'SCHEMBL19551', 'BSPBio_002455', 'KBioGR_002095', 'KBioSS_001007', 'SPECTRUM200111', 'DivK1c_006392', 'SPBio_001629', 'Theaflavin, analytical standard', 'IPMYMEWFZKHGAX-ZKSIBHASSA-', 'KBio1_001336', 'KBio2_001007', 'KBio2_003575', 'KBio2_006143', 'KBio3_001675', 'CHEBI:136609', 'CCG-38815', 'MFCD03427500', 'SDCCGMLS-0066962.P001', 'NCGC00178645-01', 'AS-77138', 'A918751', '3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-5-one', '3,4,5-TRIHYDROXY-1,8-BIS((2R,3R)-3,5,7-TRIHYDROXY-2-CHROMANYL)-6-BENZO(7)ANNULENONE', '3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one', '3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one', '3,4,6-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-5-one', '5H-BENZOCYCLOHEPTEN-5-ONE, 1,8-BIS((2R,3R)-3,5,7-TRIHYDROXY-2H-1-BENZOPYRAN-2-YL)-3,4,6-TRIHYDROXY', 'UNII-1IA46M0D13', 'Theaflavin', '4670-05-7']	564.126776	-1.6956600000000008	missing	mcebio	pluskal_mce_1D2_K6_id
XHFRZVFJJQOBAQ-UHFFFAOYSA-N	XHFRZVFJJQOBAQ	CC(C)(C)OC(=O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	CC(C)(C)OC(=O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	Thalidomide-O-C8-Boc	['Thalidomide-O-C8-Boc', '2225148-52-5', 'Nonanoic acid, 9-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]-, 1,1-dimethylethyl ester', 'tert-butyl 9-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)nonanoate', 'tert-butyl 9-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}nonanoate', 'SCHEMBL21815131', 'AKOS040757421', 'MS-29040', 'HY-131159', 'CS-0129799', 'F82709', 'tert-butyl 9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoate', 'Thalidomide-O-C8-Boc', 'Thalidomide-O-C8-Boc', '2225148-52-5']	486.236601	2.967170000000001	missing	mcebio	pluskal_mce_1D2_K6_id
FLDFNEBHEXLZRX-DLQNOBSRSA-N	FLDFNEBHEXLZRX	OCC1OC(OC2(COC3(COC4(CO)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	Nystose	['Nystose', '13133-07-8', 'Fungitetraose', 'Nistose', '1,1-kestotetraose', 'Nystose trihydrate', 'U0MS6Z5RBK', '(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-2-((((2R,3S,4S,5R)-2-((((2R,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'alpha-D-Glucopyranoside, O-beta-D-fructofuranosyl-(2-->1)-O-beta-D-fructofuranosyl-(2-->1)-beta-D-fructofuranosyl', 'UNII-U0MS6Z5RBK', 'Nystose, analytical standard', 'GF-3', 'SCHEMBL1784416', 'DTXSID20927164', 'CHEBI:193929', 'FLDFNEBHEXLZRX-DLQNOBSRSA-N', 'HY-N1499', 's9060', 'STL564353', 'AKOS027250832', 'AKOS030488649', 'O-beta-D-Fru(2-1)-O-beta-D-fru-(2-1)-O-beta-D-fru-(2-1)-alpha-D-glc', 'O-Fructofuranosyl-2-1-O-fructofuranosyl-2-1-fructofuranosyl glucopyranoside', 'CCG-270347', 'J409.497B', 'CS-0017044', 'N0571', 'A888525', 'Q27290525', 'FRUCTOSYL-(2->1)-FRUCTOSYL-(2->1)-FRUCTOSYL-(2->1)-GLUCOSE', 'beta-D-Fruf-(2->1)-beta-D-Fruf-(2->1)-beta-D-Fruf-(2<-->1)-alpha-D-Glup', 'hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl-(2->1)hex-2-ulofuranosyl hexopyranoside', '.ALPHA.-D-GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-.BETA.-D-FRUCTOFURANOSYL', '1-O-(1-O-.BETA.-D-FRUCTOFURANOSYL-.BETA.-D-FRUCTOFURANOSYL)-.BETA.-D-FRUCTOFURANOSYL .ALPHA.-D-GLUCOPYRANOSIDE', 'alpha-D-Glucopyranoside, O-beta-D-fructofuranosyl-(2-1)-O-beta-D-fructofuranosyl-(2-1)-beta-D-fructofuranosyl', 'beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside', 'beta-D-Fructofuranosyl-(2->1)beta-D-fructofuranosyl-(2->1)beta-D-fructofuranosyl alpha-D-glucopyranoside', 'NYT', 'C24H42O21', 'MFCD00191672', 'WURCS=2.0/2,4,3/[a2122h-1a_1-5][ha122h-2b_2-5]/1-2-2-2/a1-b2_b1-c2_c1-d2', 'WURCS=2.0/2,4,3/[ha122h-2b_2-5][a2122h-1a_1-5]/1-1-1-2/a1-b2_a2-d1_b1-c2', 'Nystose', 'Nystose', '13133-07-8']	666.221858	-9.744000000000012	negative	mcebio	pluskal_mce_1D2_K6_id
JDVPWEYIVOQCDX-UHFFFAOYSA-N	JDVPWEYIVOQCDX	O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	Thalidomide-O-C8-COOH	['Thalidomide-O-C8-COOH', '2225148-51-4', '9-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)nonanoic acid', 'Nonanoic acid, 9-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]-', '9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoic acid', '9-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}nonanoic acid', 'SCHEMBL21294522', 'MS-27646', 'HY-130952', 'CS-0119259', 'G16740', 'A1-45631', 'Thalidomide-O-C8-COOH', 'Thalidomide-O-C8-COOH', '2225148-51-4']	430.174001	1.71007	both	mcebio	pluskal_mce_1D2_K6_id
DPZSYTMLVCLGRU-UHFFFAOYSA-N	DPZSYTMLVCLGRU	CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1	CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1	Rho-Kinase-IN-1	['Rho-Kinase-IN-1', '1035094-83-7', 'N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine', 'SCHEMBL657506', 'CHEMBL3689352', 'DPZSYTMLVCLGRU-UHFFFAOYSA-N', 'BDBM107857', 'AKOS040736649', 'MS-25473', 'HY-100270', 'CS-0018421', 'F94616', 'US8604218, 1.008', 'N-(1-(4-(Methylthio)benzyl)piperidin-3-yl)-1H-indazol-5-amine', 'Rho-Kinase-IN-1', 'Rho-Kinase-IN-1', '1035094-83-7']	352.172168	3.3895500000000016	positive	mcebio	pluskal_mce_1D2_K6_id
DGMPVYSXXIOGJY-UHFFFAOYSA-N	DGMPVYSXXIOGJY	CCCCc1cnc(C(=O)O)cc1	CCCCc1cnc(C(=O)O)cc1	fusaric acid	['fusaric acid', '5-Butylpicolinic acid', '536-69-6', '5-Butylpyridine-2-carboxylic acid', 'Fusarinic acid', '2-Pyridinecarboxylic acid, 5-butyl-', '5-Butyl-2-pyridinecarboxylic acid', 'Picolinic acid, 5-butyl-', '5-n-Butylpyridine-2-carboxylic acid', '5-Butyl-pyridine-2-carboxylic acid', 'MFCD00006298', 'CHEMBL24510', 'CHEBI:5199', 'DTXSID5023085', 'JWJ963070N', 'NSC19870', 'TNP00268', 'NSC-19870', 'NCGC00015441-04', 'CAS-536-69-6', 'HSDB 3487', 'EINECS 208-643-0', 'NSC 19870', 'BRN 0125804', 'UNII-JWJ963070N', 'Prestwick_233', '5-n-butylpicolinic acid', 'Prestwick0_000442', 'Prestwick1_000442', 'Prestwick2_000442', 'Prestwick3_000442', '5-n-butyl picolinic acid', 'Lopac-F-6513', 'FUSARIC ACID [MI]', 'FUSARIC ACID [JAN]', 'FUSARIC ACID [HSDB]', 'Lopac0_000526', 'Oprea1_115508', 'WLN: T6NJ BVQ E4', '5-n-Butyl-2-picolinic acid', 'BSPBio_000484', '5-22-02-00384 (Beilstein Handbook Reference)', 'MLS002153813', 'FUSARIC ACID [MART.]', 'SCHEMBL178006', 'SPBio_002423', 'BPBio1_000534', 'DTXCID703085', 'HMS1569I06', 'HMS2096I06', 'HMS2230M05', 'HMS3261J13', 'HMS3369P03', 'Tox21_110149', 'Tox21_500526', 'BDBM50000439', 'STL564384', 'AKOS015891748', 'CCG-204616', 'Fusaric acid, from Gibberella fujikuroi', 'LP00526', 'SDCCGSBI-0050509.P002', 'NCGC00015441-01', 'NCGC00015441-02', 'NCGC00015441-03', 'NCGC00015441-05', 'NCGC00015441-06', 'NCGC00015441-07', 'NCGC00015441-08', 'NCGC00015441-10', 'NCGC00015441-15', 'NCGC00093919-01', 'NCGC00093919-02', 'NCGC00093919-03', 'NCGC00261211-01', 'AS-57621', 'SMR001233184', 'DB-052375', 'HY-128483', 'CS-0099145', 'EU-0100526', 'F0227', 'NS00011724', 'A19903', 'F 6513', 'F-9000', 'T72585', '5-Butyl-pyridine-2-carboxylic acid (fusaric acid)', 'Q905703', 'SR-01000075634', 'SR-01000075634-1', 'BRD-K87049188-001-03-6', 'Fusaric acid, for HPLC derivatization, >=99.0% (HPLC)', 'Fusarinic acid, 2.5-Butylpicolinic acid, Piconlinic acid', '4-(ACETYLAMINO)-6-NITRO-1,3-BENZENEDICARBOXYLICACID', 'CQV', 'InChI=1/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13', '5-Butylpyridine-3-carboxylic acid', 'FT-0626585', 'fusaric acid', 'Fusaric acid', '536-69-6']	179.094629	2.01298	positive	mcebio	pluskal_mce_1D2_K6_id
DMJGPASMZSNEAZ-UHFFFAOYSA-N	DMJGPASMZSNEAZ	CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(cc3)OCO4)CC2)cc1	CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(cc3)OCO4)CC2)cc1	774589-47-8	['774589-47-8', 'ML406', '1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone', '1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone', '1-[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone', 'MLS001035652', 'CHEMBL1376995', 'HMS2987C11', 'EX-A4249', 'ML-406', 'STK463658', 'AKOS003353764', 'AC-36518', 'ML406, >=98% (HPLC)', 'MS-25463', 'SMR000669108', 'HY-124781', 'CS-0087667', 'E74366', 'SR-01000291658', 'SR-01000291658-1', 'BRD-K10685794-001-08-4', 'BRD-K10685794-001-09-2', 'BRD-K10685794-001-11-8', 'Q27454331', '1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethan-1-one', '1-{4-[4-(1,3-BENZODIOXOL-5-YLCARBONYL)PIPERAZINO]PHENYL}-1-ETHANONE', '1-{4-[4-(2H-1,3-BENZODIOXOLE-5-CARBONYL)PIPERAZIN-1-YL]PHENYL}ETHANONE', '41N', '774589-47-8', 'ML406', '774589-47-8']	352.142307	1.16545	missing	mcebio	pluskal_mce_1D2_K6_id
KZCMMZOLCBZLNG-QHCPKHFHSA-N	KZCMMZOLCBZLNG	COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1	COC(=O)[C@H](CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1	FTI-2153	"['FTI-2153', '344900-92-1', 'SA7S7H5D4B', 'CHEMBL138719', 'methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate', 'FTI2153', ""(S)-Methyl 2-(5-((((1H-imidazol-5-yl)methyl)amino)methyl)-2'-methyl-(1,1'-biphenyl)-2-ylcarboxamido)-4-(methylthio)butanoate"", ""L-Methionine, N-((5-(((1H-imidazol-4-ylmethyl)amino)methyl)-2'-methyl(1,1'-biphenyl)-2-yl)carbonyl)-, methyl ester"", ""L-Methionine, N-((5-(((1H-imidazol-5-ylmethyl)amino)methyl)-2'-methyl(1,1'-biphenyl)-2-yl)carbonyl)-, methyl ester"", ""L-Methionine,N-[[5-[[(1H-imidazol-4-ylmethyl)amino]methyl]-2'-methyl[1,1'-biphenyl]-2-yl]carbonyl]-, methyl ester"", 'UNII-SA7S7H5D4B', 'SCHEMBL6776331', 'EX-A4723', 'BDBM50097814', 'AKOS040741771', 'MS-28606', 'HY-123242', 'CS-0082232', ""(S)-2-[(5-{[(1H-Imidazol-4-ylmethyl)-amino]-methyl}-2''-methyl-biphenyl-2-carbonyl)-amino]-4-methylsulfanyl-butyric acid methyl ester"", 'FTI-2153', 'FTI-2153', '344900-92-1']"	466.203862	3.100560000000001	both	mcebio	pluskal_mce_1D2_K7_id
WCKQPPQRFNHPRJ-UHFFFAOYSA-N	WCKQPPQRFNHPRJ	CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1	CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1	6268-49-1	"['6268-49-1', 'DABCYL acid', ""4-Dimethylaminoazobenzene-4'-carboxylic Acid"", ""4-Dimethylamino-4'-carboxylazobenzene"", 'Para Methyl Red', 'p-Methyl Red', '4-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid', '114143-63-4', ""4-Carboxy-4'-(dimethylamino)azobenzene"", '4-(4-Dimethylaminophenylazo)benzoic acid', 'N,N-Dimethyl-p-aminobenzeneazobenzoic acid', ""4-(4'-dimethylaminophenylazo)-benzoic acid"", '(E)-4-((4-(dimethylamino)phenyl)diazenyl)benzoic acid', 'MFCD00058988', 'DABCYL; Para-methyl red', '4-((4-(Dimethylamino)phenyl)diazenyl)benzoic acid', 'MLS001195042', '4-DIMETHYLAMINOAZOBENZENE-4-CARBOXYLIC ACID', 'SMR000554599', 'Dabcyl', '4-[(1E)-2-[4-(DIMETHYLAMINO)PHENYL]DIAZEN-1-YL]BENZOIC ACID', 'Benzoic acid, p-((p-(dimethylamino)phenyl)azo)-', 'Benzoic acid, p-[[p-(dimethylamino)phenyl]azo]-', '201858-51-7', 'Benzoic acid, 4-((4-(dimethylamino)phenyl)azo)-', 'Benzoic acid, 4-[[4-(dimethylamino)phenyl]azo]-', '4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid', '4-{[4-(Dimethylamino)phenyl]diazenyl}benzoic acid', 'NSC 36265', '4-[4-(dimethylamino)phenyl]azobenzoic acid', 'SCHEMBL93488', 'cid_22650', 'CHEMBL1573563', 'BDBM64210', 'DTXSID50862438', 'HMS2885N11', 'HY-D1045', 'NSC36265', 'AC7920', 'NSC-36265', 'AKOS001482920', 'AKOS040744057', 'FS-6003', 'NCGC00245824-01', 'PD158031', 'SY059974', ""4-(4'-dimethylaminophenylazo)benzoic acid"", 'DB-299963', 'CS-0100485', 'M0423', 'F12230', 'SR-01000106674', '4-DIMETHYLAMINOAZOBENZENE-4?-CARBOXYLIC ACID', 'SR-01000106674-1', '4-([4-(Dimethylamino)phenyl]diazenyl)benzoic acid #', 'Q10389868', '4-(2-(4-(Dimethyliminio)cyclohexa-2,5-dien-1-ylidene)hydrazinyl)benzoate', '4-Dimethylaminoazobenzene-4 inverted exclamation mark -carboxylic Acid', 'Para-methyl red', 'Para-methyl redDABCYL', 'FT-0721844', ""(E)-4'-(Dimethylamino)azobenzene-4-carboxylic acid"", ""(Z)-4'-(Dimethylamino)azobenzene-4-carboxylic acid"", '4-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID', '6268-49-1', 'Dabcyl acid', '6268-49-1']"	269.116427	2.6696600000000004	positive	mcebio	pluskal_mce_1D2_K7_id
QJIMSJUUARCROQ-QFIPXVFZSA-N	QJIMSJUUARCROQ	COc1nc(Nc2c(NC(c3c4OC(F)(F)Oc4ccc3)c3c(Cl)cccn3)ccc(S(C)(=O)=O)c2)nc(N2CCNCC2)n1	COc1nc(Nc2c(N[C@@H](c3c4OC(F)(F)Oc4ccc3)c3c(Cl)cccn3)ccc(S(C)(=O)=O)c2)nc(N2CCNCC2)n1	Dot1L-IN-4	['Dot1L-IN-4', '2565705-02-2', 'CHEMBL4446126', 'SCHEMBL24908933', 'EX-A5008', 'QQN05022(Dot1L-IN-4)', 'BDBM50529550', 'MS-31020', 'HY-135127', 'CS-0109501', 'G17672', '(S)-N1-((3-chloropyridin-2-yl)(2,2-difluorobenzo[d][1,3]dioxol-4-yl)methyl)-N2-(4-methoxy-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)-4-(methylsulfonyl)benzene-1,2-diamine', '1,2-benzenediamine,n1-((s)-(3-chloro-2-pyridinyl)(2,2-difluoro-1,3-benzodioxol-4-yl)methyl)-n2-(4-methoxy-6-(1-piperazinyl)-1,3,5-triazin-2-yl)-4-(methylsulfonyl)-', '1-N-[(S)-(3-chloropyridin-2-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-N-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine', 'N4Z', 'Dot1L-IN-4', 'Dot1L-IN-4', '2565705-02-2']	660.148171	0.8812000000000004	both	mcebio	pluskal_mce_1D2_K7_id
VGKDLMBJGBXTGI-SJCJKPOMSA-N	VGKDLMBJGBXTGI	CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21	CN[C@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21	sertraline	['sertraline', '79617-96-2', '(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine', 'Sertralina', 'Sertralinum', '(+)-Sertraline', 'Sertralinum [Latin]', 'Cp 51974', 'cis-(+)-sertraline', '(1S,4S)-sertraline', 'QUC7NX6WMB', 'UNII-QUC7NX6WMB', 'HSDB 7037', '(1S-cis)-1,2,3,4-Tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine', 'Sertraline (INN)', 'BRN 5753709', 'CHEBI:9123', 'CHEMBL809', 'DTXSID6023577', 'Sertralina [Spanish]', 'Sertralinum (Latin)', 'CP-519741', 'SERTRALINE [INN]', 'Sertraline [INN:BAN]', '1-Naphthalenamine, 1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-, (1S-cis)-', '1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S,4S)-', 'TBA-2010_Sertraline_1', '(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine', '(R,R)-Sertraline', '79617-95-1', 'MLS001401398', 'C17H17Cl2N', 'SMR000596516', 'SRE', 'NCGC00092386-03', 'SMR000466298', 'Sertraline; 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S-cis)-; (+)-Sertraline; (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine; (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthaleneamine; CP 51974', 'SERTRALINE [MI]', 'Prestwick3_001014', 'Spectrum2_000493', 'Spectrum3_001079', 'Spectrum4_001232', 'SERTRALINE [HSDB]', 'SERTRALINE [VANDF]', 'SERTRALINE [WHO-DD]', 'BIDD:PXR0193', 'SCHEMBL28701', 'BSPBio_001167', 'BSPBio_002698', 'KBioGR_001724', 'cid_63009', 'MLS001195647', 'MLS002222308', 'BIDD:GT0768', 'REGID_for_CID_68617', 'SPBio_000385', 'BPBio1_001285', 'DTXCID203577', 'GTPL4798', 'BDBM79021', 'KBio3_001918', 'N06AB06', 'cp-51974', 'HMS2098K09', 'HMS2231I09', 'HMS3715K09', 'BDBM50028094', 'NCGC00092386', 'AKOS016842914', 'CCG-221014', 'DB01104', 'SDCCGSBI-0206734.P002', '1-Naphthalenamine,1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-, (1S-cis)-', 'NCGC00092386-04', 'NCGC00092386-05', 'NCGC00092386-06', 'NCGC00092386-07', 'NCGC00092386-08', 'NCGC00092386-09', 'NCGC00092386-10', 'NCGC00092386-12', 'NCGC00092386-27', 'AC-15639', 'SBI-0206734.P001', 'AB00514002', 'FT-0630872', 'NS00000030', 'C07246', 'D02360', 'EN300-150167', 'AB00514002_17', 'AB00514002_18', 'A839725', 'Q407617', 'SR-01000759296', 'SR-01000759296-5', 'BRD-K82036761-003-02-1', 'BRD-K82036761-003-07-0', 'BRD-K82036761-003-20-3', '[(1S,4S)-4-(3,4-dichlorophenyl)tetralin-1-yl]-methyl-amine;hydrochloride', 'syn-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine', '(1S-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-naphthalenamine', '(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride', '219736-80-8', 'Zoloft', '79559-97-0', 'Sertraline (hydrochloride)', 'Sertraline hydrochloride', 'Sertraline HCl', 'Gladem', '(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride', 'Lustral', 'Serad', 'rac-cis-Sertraline Hydrochloride', 'Sertraline.HCl', 'NSC-746308', 'NSC-758948', '(+)-sertraline hydrochloride', 'Sertraline (as hydrochloride)', 'SERTRALINE HYDRECHLORIDE', '(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride', 'CHEBI:9124', 'UTI8907Y6X', 'CP-51974-1', 'DTXSID1040243', '(+/-)-Sertraline Hydrochloride', 'Cp 51,974-1', '(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthylamine hydrochloride', 'Atruline', 'Tresleen', 'Cp-51,974-1', 'Tatig', '1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, (1S-cis)-', 'DTXCID9020243', 'Adjuvin', 'Aremis', 'MFCD00895772', '(+)-cis-(1S,4S)-1-methylamino-4-(3,4-dichlorophenyl)tetralin hydrochloride', '(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-aminium chloride', '(1S-cis)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride', 'Cis-N-Methyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenaminehydrochloride', 'C17H18Cl3N', 'CAS-79559-97-0', 'Sertraline hydrochloride [USAN]', 'C17H17Cl2N.HCl', 'UNII-UTI8907Y6X', 'Serlift', 'Sertraline, HCl', 'Sertraline hydrochloride [USAN:USP]', 'Zoloft (TN)', '(1S,4S)-1-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-4-(methylamino)naphthalene Hydrochloride', 'CPD000466298', 'Sertraline Impurity G HCl', 'CHEMBL1709', 'SCHEMBL23230', 'MLS000758929', 'SPECTRUM1505262', 'Sertraline hydrochloride- Bio-X', 'HY-B0176A', 'Sertraline for system suitability', '(1R,4S)-SERTRALINE HCL', 'Sertraline for peak identification', 'CP-51974-1 HCl', 'HMS1922P09', 'Pharmakon1600-01505262', '(1R,4S)-Sertraline Hydrochloride', '(1RS,4SR)-4-(3,4-Dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine Hydrochloride', 'Sertraline hydrochloride (JAN/USP)', 'Tox21_111199', 'Tox21_500870', 'AC-740', 'CCG-39575', 'HB1717', 'NSC746308', 'NSC758948', 'SERTRALINE HYDROCHLORIDE [MI]', 'SERTRALINE HYDROCHLORIDE [JAN]', 'AKOS005267232', 'AKOS015846322', 'Tox21_111199_1', 'CS-2052', 'KS-1111', 'LP00870', 'NC00198', 'NC00726', 'NSC 746308', 'NSC 758948', '(1S-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride', 'SERTRALINE HYDROCHLORIDE [MART.]', 'SERTRALINE HYDROCHLORIDE [VANDF]', 'NCGC00092386-01', 'NCGC00092386-13', 'NCGC00261555-01', 'SERTRALINE HYDROCHLORIDE [USP-RS]', 'SERTRALINE HYDROCHLORIDE [WHO-DD]', 'BS164399', 'Sertraline hydrochloride impurity Standard', 'Sertraline hydrochloride, >=98% (HPLC)', 'CP-5197401', 'EU-0100870', 'S4053', 'SERTRALINE HYDROCHLORIDE [EP IMPURITY]', 'SERTRALINE HYDROCHLORIDE [ORANGE BOOK]', 'D00825', 'EN300-122632', 'O12070', 'SERTRALINE HYDROCHLORIDE [EP MONOGRAPH]', 'SERTRALINE HYDROCHLORIDE [USP MONOGRAPH]', 'A839713', 'Q27108281', 'Sertraline hydrochloride 100 microg/mL in Acetonitrile', 'Z1544404500', 'Sertraline Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Sertraline hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Sertraline hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(1S,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthyl(methyl)amine hydrochloride', '(1s,4s)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-n-methyl-1-naphthalenaminehydrochloride', '(1S,4S)-4-(3,4-Dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine HCl', 'Sertraline for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Sertraline for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Sertraline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(1 s-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphathalenamine hydrochloride', '(1S,4S)-4-(3,4-Dichlorophenyl)-1,2, 3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride', '(1s-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphathalenamine hydrochloride', '[(1S,4S)-4-(3,4-DICHLORO-PHENYL)-1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL]-METHYL-AMINE HYDROCHLORIDE', '1-Naphthalenamine,?4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S,4S)-, hydrochloride?(1:1)', 'rac-Sertraline Hydrochloride ((1RS,4RS)-4-(3,4-Dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine Hydrochloride)', 'sertraline', 'Sertraline (hydrochloride)', '79559-97-0']	305.073805	5.015470000000004	positive	mcebio	pluskal_mce_1D2_K7_id
BIOWRMNRHMERIO-ZVAHOJSLSA-N	BIOWRMNRHMERIO	CC(NP(=O)(OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1	Fosifloxuridine nafalbenamide	"['Fosifloxuridine nafalbenamide', 'NUC-3373', '1332837-31-6', 'CPF-373', 'NUC-3073', '4YO6QT3SZ9', 'Fosifloxuridine nafalbenamide [USAN]', 'UNII-4YO6QT3SZ9', 'WHO 10749', 'benzyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate', ""L-Alanine, N-(-2'-deoxy-2',2'-difluoro-p-1-naphthalenyl-5'-cytidylyl)-, phenylmethyl ester"", 'CHEMBL2181367', 'EX-A4413', 'AKOS040753337', 'DB14859', 'FOSIFLOXURIDINE NAFALBENAMIDE [INN]', 'HY-109115', 'CS-0078080', 'FOSIFLOXURIDINE NAFALBENAMIDE [WHO-DD]', 'G17609', 'A936616', ""benzyl N-[P-ambo-2'-deoxy-5-fluoro-P-(naphthalen-1-yl)-5'-uridyly]}-L-alaninate"", ""L-Alanine, N-(2'-deoxy-5-fluoro-P-1-naphthalenyl-5'-uridylyl)-, phenylmethyl ester"", ""N-(2'-Deoxy-5-fluoro-P-1-naphthalenyl-5'-uridylyl)-L-alanine phenylmethyl ester"", 'Benzyl (2S)-2-{[{[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3-hydroxytetrahydro-2-furanyl]methoxy}(1-naphthyloxy)phosphoryl]amino}propanoate', 'J3.616.613D', 'Fosifloxuridine nafalbenamide', 'Fosifloxuridine nafalbenamide', '1332837-31-6']"	613.162544	4.256740000000003	both	mcebio	pluskal_mce_1D2_K7_id
FDMQDKQUTRLUBU-UHFFFAOYSA-N	FDMQDKQUTRLUBU	C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1	C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1	Olmutinib	['Olmutinib', '1353550-13-6', 'HM61713', '1802181-20-9', 'BI 1482694', 'Olmutinib [INN]', 'HM-61713', 'Olmutinib [WHO-DD]', 'BI-1482694', 'CHL9B67L95', 'N-(3-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)thieno[3,2-d]pyrimidin-4-yl)oxy)phenyl)acrylamide', 'HM-61713 (BI-1482694)', 'N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide', '2-Propenamide, N-(3-((2-((4-(4-methyl-1-piperazinyl)phenyl)amino)thieno(3,2-d)pyrimidin-4-yl)oxy)phenyl)-', '2-Propenamide, N-[3-[[2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy]phenyl]-', 'N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}thieno[3,2-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide', 'N-(3-((2-(4-(4-Methylpiperazin-1-yl)anilino)thieno(3,2-d)pyrimidin-4-yl)oxy)phenyl)prop-2-enamide', 'N-[3-({2-[4-(4-Methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide', 'HM 61713', 'HM71224;Olmutinib', 'Olmutinib (USAN/INN)', 'Olmutinib [USAN:INN]', 'OLMUTINIB [USAN]', 'Olmutinib(HM-71224)', 'UNII-CHL9B67L95', 'GTPL9196', 'CHEMBL3786343', 'SCHEMBL14914931', 'EX-A879', 'FDMQDKQUTRLUBU-UHFFFAOYSA-N', 'DTXSID001319119', 'BCP16733', 'BDBM50160871', 'MFCD29918158', 'NSC792848', 'NSC800980', 's8294', 'AKOS030632791', 'CCG-269594', 'CS-5413', 'DB13164', 'NSC-792848', 'NSC-800980', 'SB19797', 'Example 1 [US20130116213]', 'AC-30225', 'AC-35418', 'AS-74850', 'HM 71224', 'HY-19730', 'BI1482694', 'FT-0700176', 'NS00073590', 'Olmutinib (HM61713, BI 1482694)', 'Olmutinib (HM61713; BI-1482694)?', 'D10859', 'W12116', 'HM61713, BI 1482694', 'A900418', 'J-690142', 'Q27088175', '4-{[4-({[(1R,2S)-2-Phenylcyclopropyl]amino}methyl)-1-piperidinyl]methyl}benzoic acid', 'BI1482694;BI 1482694;BI-1482694;HM 61713;HM-61713;HM61713', 'N-(3-(2-(4-(4 methylpiperazin-1-yl)phenylamino)thieno[3,2-d]pyrimidine-4-yloxy)phenyl)acrylamide', 'N-(3-(2-(4-(4-methylpiperazin-1-yl)phenylamino)thieno[3,2-d]pyrimidine-4-yloxy)phenyl)acrylamide', 'N-(3-{2-[4-(4-Methyl-piperazin-1-yl)-phenylamino]-thieno[3,2-d]pyrimidin-4-yloxy}-phenyl)-acrylamide', 'DS-015877', 'J3.435.413H', 'Olmutinib', 'Olmutinib', '1353550-13-6']	486.183795	2.2278199999999995	positive	mcebio	pluskal_mce_1D2_K7_id
VIWYGRDFHWYDRW-UHFFFAOYSA-N	VIWYGRDFHWYDRW	Cc1c(CNc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)c(-c2c(Cl)cccc2Cl)no1	Cc1c(CNc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)c(-c2c(Cl)cccc2Cl)no1	2446154-84-1	['2446154-84-1', 'DS16570511', '4-(3-(3-(((3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl)methyl)amino)benzoyl)-1H-indol-1-yl)butanoicacid', '4-[3-[3-[[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylamino]benzoyl]indol-1-yl]butanoic acid', 'ylmethyl]-amino}-benzoyl)-indol-1-yl]-butyric acid', '4-[3-(3-{[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4- ylmethyl]-amino}-benzoyl)-indol-1-yl]-butyric acid', '4-{3-[3-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}amino)benzoyl]-1H-indol-1-yl}butanoic acid', 'EX-A3779', 'AKOS040733028', 'BD181252', 'TS-07788', 'HY-115595', 'CS-0090164', 'DS 16570511', '4-[3-(3-{[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-', '4-{3-[3-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}amino)benzoyl]indol-1-yl}butanoic acid', '2446154-84-1', 'DS16570511', '2446154-84-1']	561.122212	6.211530000000004	both	mcebio	pluskal_mce_1D2_K7_id
SSQPWTVBQMWLSZ-AAQCHOMXSA-N	SSQPWTVBQMWLSZ	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC	ethyl icosapentate	"['ethyl icosapentate', 'ICOSAPENT ETHYL', 'Eicosapentaenoic acid ethyl ester', 'Epadel', 'ethyl eicosapentaenoate', 'Vascepa', '86227-47-6', 'Timnodonic acid ethyl ester', 'ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate', 'EPA ethyl ester', 'AMR101', 'Ethyl icosapentate [JAN]', 'cis-Eicosapentaenoic acid ethyl ester', 'Ethyl eicosapentaenoic acid', 'Ethyl icosapent', 'AMR 101', 'Eicosapentaenoic acid, ethyl ester', 'Icosapent ethyl ester', 'E-EPA', 'Icosapent ethyl [USAN]', 'AMR-101', '(all-Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester', 'all cis-5,8,11,14,17-Eicosapentaenoic Acid Ethyl Ester', 'UNII-6GC8A4PAYH', '6GC8A4PAYH', 'Ethyl (all cis)-5,8,11,14,17-icosapentaenoate', '73310-10-8', 'NSC-759597', 'ethyl all-cis-5,8,11,14,17-icosapentaenoate', 'Ethyl all cis-5,8,11,14,17-Eicosapentaenoate', 'Ethyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoate', 'Ethyl all-cis-5,8,11,14,17-icosapentaenoic acid', 'CHEBI:80366', 'CHEBI:84883', 'all-cis-ethyl 5,8,11,14,17-icosapentaenoate', 'ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate', 'ethyl (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate', 'cis-5,8,11,14,17-Eicosapentaenoic acid ethyl ester', 'NSC 759597', 'Icosapent ethyl (USAN)', 'Ethyl all cis-5,8,11,14,17-Icosapentaenoate', 'ethyl icosapentaenoate', '(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid ethyl ester', 'ethyl-eicosapentaenoic acid', 'ethyl-EPA', 'EICOSAPENTAENOIC ACID ETHYL ESTER (MART.)', 'EICOSAPENTAENOIC ACID ETHYL ESTER (USP-RS)', 'EICOSAPENTAENOIC ACID ETHYL ESTER [MART.]', 'EICOSAPENTAENOIC ACID ETHYL ESTER [USP-RS]', 'EPA-E', 'Vazkepa', '5,8,11,14,17-eicosapentaenoic acid, ethyl ester, (5Z,8Z,11Z,14Z,17Z)-', 'Epadel S', 'Ethyl EPA', 'Vascepa (TN)', 'Epadel S (TN)', 'Ethyl icosapentate, JAN', 'EICOSAPENTAENOICACIDETHYLESTER(EPAEE)(SG)', 'Eicosapentaenoicacidethylester', 'Ethyl icosapentate (JP17)', 'SCHEMBL123305', 'GTPL7441', 'MND 21', 'ICOSAPENT ETHYL [VANDF]', 'CHEMBL2095209', 'DTXSID601018686', 'HMS2094K19', 'Pharmakon1600-01300030', 'Eicosapentaenoic acid (ethyl ester)', 'HY-B0747', 'LMFA07010877', 'MFCD00673476', 'NSC759597', 's6466', 'ICOSAPENT ETHYL [ORANGE BOOK]', 'AKOS025295847', 'CCG-213714', 'CS-5304', 'DB08887', 'AC-33765', 'BS-48985', 'SBI-0206684.P002', 'E0442', 'E0853', 'NS00018703', 'EICOSAPENTAENOIC ACID ETHYL ESTER [MI]', 'D01892', 'AB01563352_01', 'EICOSAPENTAENOIC ACID ETHYL ESTER [WHO-DD]', 'EN300-25951782', 'SR-05000002595', 'Q5404453', 'SR-05000002595-1', 'cis-5,8,11,14,17-Eicosapentaenoic acidethyl ester', '(5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoic acid ethyl ester', '5Z,8Z,11Z,14Z,17Z-Eicosapentaenoic acid, ethyl ester', '5-8-11-14-17-all cis-eicosapentaenoic acid ethyl ester', 'Ethyl ester(all-Z)-5,8,11,14,17-Eicosapentaenoic acid', '5,8,11,14,17-Eicosapentaenoic acid, ethyl ester, (all-Z)-', ""86227-47-6 for all ''Z'' compound, 73310-10-8 for ''undefined'' compound"", 'icosapentate', 'EPA ethyl ester; Ethyl eicosapentaenoate', 'ethyl icosapentate', 'Eicosapentaenoic acid ethyl ester', '86227-47-6']"	330.25588	6.471200000000007	missing	mcebio	pluskal_mce_1D2_K7_id
QUTATOGBENCRSS-UHFFFAOYSA-N	QUTATOGBENCRSS	CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4cocc4)C2(C)CCC13	CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4cocc4)C2(C)CCC13	DESOXYLIMONIN	"['DESOXYLIMONIN', 'Deoxylimonin', '989-23-1', 'NSC 314317', '18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione', 'AI3-37933', 'DTXSID20912999', 'CHEBI:168480', 'Limonoic acid, 14,15-deepoxy-14,15-dehydro-, di-delta-lactone', 'NSC314317', 'NSC-314317', 'XD161699', 'NS00015861', ""1-(Furan-3-yl)-4b,7,7,14a-tetramethyl-6a,7,12b,13,14,14a-hexahydro-1H,8aH,12H-pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[2,1-c]pyran-3,5,10(4bH,6H,9H)-trione"", '18-(uran-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione', 'DESOXYLIMONIN', 'Deoxylimonin', '989-23-1']"	454.199153	3.871490000000003	negative	mcebio	pluskal_mce_1D2_K7_id
BFUJHVVEMMWLHC-UHFFFAOYSA-N	BFUJHVVEMMWLHC	O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1	O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1	fipexide	['fipexide', '34161-24-5', '1-(2-[4-Chlorophenoxy]acetyl)-4-(3,4-methylenedioxybenzyl)piperazine', '1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone', 'TG44VME01D', 'Fipexide (INN)', 'NSC-758407', 'FIPEXIDE [INN]', '1-((p-Chlorophenoxy)acetyl)-4-piperonylpiperazine', 'Fipexidum', 'Fipexipa', 'SMR000620249', 'Fipexide [INN:DCF]', 'Fipexidum [INN-Latin]', 'Fipexipa [INN-Spanish]', 'CAS-34161-23-4', 'UNII-TG44VME01D', 'EINECS 251-857-4', 'Spectrum_001567', 'FIPEXIDE [MI]', 'Prestwick0_000298', 'Prestwick1_000298', 'Prestwick2_000298', 'Prestwick3_000298', 'Spectrum2_001538', 'Spectrum3_001572', 'Spectrum4_000170', 'Spectrum5_001245', 'FIPEXIDE [WHO-DD]', 'BSPBio_000236', 'BSPBio_003104', 'KBioGR_000659', 'KBioSS_002047', 'MLS000766818', 'MLS000948081', 'MLS001032068', 'DivK1c_000747', 'SCHEMBL532910', 'SPBio_001356', 'SPBio_002455', 'BPBio1_000260', 'CHEMBL254857', 'DTXSID5044657', 'CHEBI:94598', 'KBio1_000747', 'KBio2_002047', 'KBio2_004615', 'KBio2_007183', 'KBio3_002604', 'BFUJHVVEMMWLHC-UHFFFAOYSA-N', 'NINDS_000747', 'HMS2895M24', 'HY-B1124', 'STK062743', 'AKOS001654525', 'CS-4721', 'DB13790', 'NSC 758407', '1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)ethanone', 'IDI1_000747', 'NCGC00016825-01', 'NCGC00016825-02', 'NCGC00016825-03', 'NCGC00016825-04', 'MS-26457', 'SBI-0051792.P002', 'AB00053653', 'EU-0015154', 'NS00001766', 'VU0067051-3', 'D07345', 'F85242', 'AB00053653_13', 'EN300-7494159', 'Q3745928', 'BRD-K37688416-003-05-7', 'BRD-K37688416-003-08-1', 'Z30923814', '1-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone', '1-[4-(1,3-BENZODIOXOL-5-YLMETHYL)PIPERAZINO]-2-(4-CHLOROPHENOXY)-1-ETHANONE', '1-{4-[(1,3-dioxaindan-5-yl)methyl]piperazin-1-yl}-2-(4-chlorophenoxy)ethan-1-one', '1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenoxy)acetyl]piperazine', 'FT-0770270', 'fipexide', 'Fipexide', '34161-24-5']	388.118985	1.34996	positive	mcebio	pluskal_mce_1D2_K7_id
RWXIFXNRCLMQCD-JBVRGBGGSA-N	RWXIFXNRCLMQCD	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Ginsenoside Rg3	['Ginsenoside Rg3', '14197-60-5', '20(S)-Ginsenoside Rg3', '(20S)-Propanaxadiol', '20S-propanaxadiol', '(20S)-ginsenoside Rg3', '20s-ginsenoside rg3', '20(S)-Propanaxidiol', '20(S)-Ginsenoside-Rg3', 'CHEMBL398412', '11019-45-7', 'CHEBI:67991', 'S-Ginsenoside Rg3', 'MFCD06410950', '227D367Y57', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '(3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', 'ginsenoside 20-rg3', '38243-03-7', 'ginsenoside rg3, (s)-', 'ginsenoside rg3, (+)-', '20(S)-Propanaxadiol;S-ginsenoside Rg3', 'UNII-227D367Y57', '(R)Ginsenoside-Rg3', 'Ginsenoside Rg3,(S)', 'GTPL7658', 'GINSENOSIDE RG3 [WHO-DD]', 'DTXSID101316982', 'GLXC-19139', 'HMS3886B14', 'Rg3', 'BDBM50317537', 'Ginsenoside Rg3, analytical standard', 's9022', 'Ginsenoside Rg3, >=98% (HPLC)', 'AKOS037514674', 'CCG-270472', '1ST40337', 'AS-56617', 'Dammar-24-ene-12-beta,20-diol, 3-beta-((2-O-beta-D-glucopyranosyl-beta-D-glucopyransoyl)oxy)-', 'C20778', 'Q-100154', 'Q27077807', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-', '3-O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-.BETA.-D-GLUCOPYRANOSYLDAMMAR-24-ENE-3.BETA.,12.BETA.,20S-TRIOL', 'beta-D-Glucopyranoside, (3-beta,12-beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-', 'dammar-24-ene-12beta,20-diol, 3-beta-((2-O-beta-D-glucopyranosyl-beta-D-glucopyransoyl)oxy)-', '20(S)-Propanaxadiol; S-ginsenoside Rg3', 'Ginsenoside Rg3', '20(S)-Ginsenoside Rg3', '14197-60-5']	784.497292	2.149000000000002	both	mcebio	pluskal_mce_1D2_K8_id
DPONSKCACOZTGN-UHFFFAOYSA-N	DPONSKCACOZTGN	Cc1csc(N(C(=O)CSc2nnc(-c3ccccc3)cc2)C2CC2)n1	Cc1csc(N(C(=O)CSc2nnc(-c3ccccc3)cc2)C2CC2)n1	1391737-01-1	['1391737-01-1', 'VU0463271', 'VU 0463271', 'N-Cyclopropyl-N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide', 'CHEMBL2048855', 'N-Cyclopropyl-N-(4-methyl-thiazol-2-yl)-2-(6-phenyl-pyridazin-3-ylsulfanyl)-acetamide', 'N-CYCLOPROPYL-N-(4-METHYL-1,3-THIAZOL-2-YL)-2-[(6-PHENYLPYRIDAZIN-3-YL)SULFANYL]ACETAMIDE', 'VU0463271 (N-Cyclopropyl-N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide)', 'SCHEMBL20240422', 'BDBM50387290', 'AKOS025142018', 'SB19237', 'n-cyclopropyl-n-(4-methylthiazol-2-yl)-2-(6-phenylpyridazin-3-ylsulfanyl)acetamide', 'NCGC00387186-01', 'MS-26276', 'HY-110110', 'CS-0032962', 'VU-0463271', 'G14666', 'N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide', 'JUX', '1391737-01-1', 'VU0463271', '1391737-01-1']	382.092203	3.272870000000002	missing	mcebio	pluskal_mce_1D2_K8_id
HBEDSQVIWPRPAY-UHFFFAOYSA-N	HBEDSQVIWPRPAY	c1ccc2OCCc2c1	c1ccc2OCCc2c1	2,3-DIHYDROBENZOFURAN	['2,3-DIHYDROBENZOFURAN', '496-16-2', 'Coumaran', '2,3-dihydrobenzo[b]furan', '2,3-Dihydro-1-benzofuran', 'Benzofuran, 2,3-dihydro-', 'Dihydrobenzofuran', 'Dihydrocoumarone', '2,3-Dihydro-benzofuran', 'Kumaran', 'MFCD00005855', '2,3-dihydrobenzofurane', 'CHEMBL370688', 'CHEBI:87607', '99E861415L', '2,3-dihydrobenzo(b)furan', 'EINECS 207-817-3', 'UNII-99E861415L', '1,2-dihydrobenzofuran', '2,3-dihydro-benzofura', '2,3-di-hydrobenzofuran', 'COUMARAN [MI]', 'SCHEMBL33192', 'SCHEMBL155424', '2,3-Dihydro-1-benzofuran #', '2,3-Dihydrobenzofuran, 99%', 'DTXSID2022040', 'Coumaran (2,3-dihydrobenzofuran)', 'CS-M0160', 'STR03933', 'Coumaran; 2,3-Dihydrobenzo[b]furan', 'BDBM50168006', 'AKOS000121274', 'AC-7075', 'PS-4599', 'HY-75247', 'SY003884', 'DB-019755', 'DB-346445', 'D1583', 'NS00031919', 'EN300-21620', 'A23762', 'F10902', '2,3-Dihydrobenzofuran, purum, >=97.0% (GC)', 'Q-100558', 'Q27159770', 'F0001-1291', 'Z104505448', 'InChI=1/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H', 'FT-0609657', '2,3-DIHYDROBENZOFURAN', 'Coumaran', '496-16-2']	120.057515	1.10438	missing	mcebio	pluskal_mce_1D2_K8_id
GFYLSDSUCHVORB-IOSLPCCCSA-N	GFYLSDSUCHVORB	Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N	Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N	1-Methyladenosine	['1-Methyladenosine', '15763-06-1', 'N1-Methyladenosine', 'CHEBI:16020', 'Adenosine, 1-methyl-', 'Adenosine, N,6-didehydro-1,6-dihydro-1-methyl-', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol', 'MFCD00038421', '1-methyl Ado', 'NSC 92165', 'N(1)-methyladenosine', 'N1-Methyl-D-adenosine', 'Adenosine, 1-methyl- (VAN)', 'CHEMBL1866485', 'SCHEMBL19553541', 'DTXSID30864632', 'AKOS030241121', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-purin-9-yl)tetrahydrofuran-3,4-diol', 'NCGC00163305-01', 'AC-32347', 'PD018070', 'HY-113081', 'CS-0059513', 'C02494', 'H10051', 'Adenosine, N,6-didehydro-1,9-dihydro-1-methyl-', 'Q161643', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-1H-purin-9(6H)-yl)tetrahydrofuran-3,4-diol', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol', '1-Methyladenosine', '1-Methyladenosine', '15763-06-1']	281.112404	-1.66776	positive	mcebio	pluskal_mce_1D2_K8_id
GQCXHIKRWBIQMD-AKJBCIBTSA-N	GQCXHIKRWBIQMD	CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO	C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO	Giredestrant	['Giredestrant', '1953133-47-5', 'GDC-9545', 'RO7197597', 'Giredestrant [INN]', 'Giredestrant [USAN]', 'RO-7197597', '28P3DU6DB3', 'GDC9545', '3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol', '3-((1R,3R)-1-(2,6-Difluoro-4-((1-(3-fluoropropyl)azetidin-3-yl)amino)phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido(3,4-b)indol-2-yl)-2,2-difluoropropan-1-ol', '3-((1R,3R)-1-(2,6-Difluoro-4-((1-(3-fluoropropyl)azetidin-3-yl)amino)phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl)-2,2-difluoropropan-1-ol', '3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol', 'Giredestrant [USAN:INN]', 'UNII-28P3DU6DB3', 'GIREDESTRANT [WHO-DD]', 'CHEMBL4650316', 'SCHEMBL17839430', 'GTPL12715', 'EX-A3541', 'BDBM50572808', 'NSC827275', 'RG6171', 'WHO 11226', 'AKOS040733254', 'AT22918', 'NSC-827275', 'RG-6171', 'compound 35 [PMID: 34251202]', 'AC-37111', 'MS-29682', 'HY-109176', 'CS-0116370', '(1R,3R)-1-(2,6-DIFLUORO-4-((1-(3-FLUOROPROPYL)-3-AZETIDINYL)AMINO)PHENYL)-.BETA.,.BETA.-DIFLUORO-1,3,4,9-TETRAHYDRO-3-METHYL-2H-PYRIDO(3,4-B)INDOLE-2-PROPANOL', '2H-PYRIDO(3,4-B)INDOLE-2-PROPANOL, 1-(2,6-DIFLUORO-4-((1-(3-FLUOROPROPYL)-3-AZETIDINYL)AMINO)PHENYL)-.BETA.,.BETA.-DIFLUORO-1,3,4,9-TETRAHYDRO-3-METHYL-, (1R,3R)-', '2H-Pyrido(3,4-b)indole-2-propanol, 1-(2,6-difluoro-4-((1-(3-fluoropropyl)-3-azetidinyl)amino)phenyl)-beta,beta-difluoro-1,3,4,9-tetrahydro-3-methyl-, (1R,3R)-', '3-((1R,3R)-1-(2,6-difluoro-4-((1-(3-fluoropropyl)azetidin-3-yl)amino)phenyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2(9H)-yl)-2,2-difluoropropan-1-ol', '3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol', '3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoro-propan-1-ol', 'ZNM', 'Giredestrant', 'Giredestrant', '1953133-47-5']	522.241803	3.8922400000000033	both	mcebio	pluskal_mce_1D2_K8_id
AQASRZOCERRGBL-ROJLCIKYSA-N	AQASRZOCERRGBL	COc1c(OC)cc2c(c1)CCN(C)C2Cc1ccc(Oc2c(O)ccc(CC3c4cc(OC)c(OC)cc4CCN3C)c2)cc1	COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(Oc2c(O)ccc(C[C@@H]3c4cc(OC)c(OC)cc4CCN3C)c2)cc1	Dauricine	"['Dauricine', '524-17-4', 'NSC 36413', '8QTO90G5W5', 'CHEBI:4331', '4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol', '4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol', 'UNII-8QTO90G5W5', 'NSC-36413', 'DAURICINE [MI]', ""6,6'-Di-O-methyldauricoline"", 'CHEMBL442717', 'SCHEMBL2233953', 'DTXSID90966808', '4-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)-2-(4-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)PHENOL', 'HY-N0220', 'BDBM50370415', 's9295', 'AKOS037514611', 'CCG-270271', 'Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (R-(R*,R*))-', 'CS-0008258', 'C09419', 'Q5228100', 'Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-', 'FT-0624458', 'A14718', 'Dauricine', 'Dauricine', '524-17-4']"	624.319937	3.1971700000000007	positive	mcebio	pluskal_mce_1D2_K8_id
ZTQSADJAYQOCDD-HUGMCNGHSA-N	ZTQSADJAYQOCDD	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	80321-63-7	['80321-63-7', 'Gypenoside IX', 'STEVENLEAF', 'ginsenoside C-Mx1', 'Ginsenoside C-Mx1; Gynosaponin I; Gypenoside IX', 'CHEMBL1095009', 'DTXSID001317599', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol', 'HY-N0167', 'BDBM50317535', 's2306', 'AKOS022168210', 'CCG-270573', 'CS-5342', 'NCGC00386168-01', 'AC-34770', 'MS-31714', '(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'Notoginsenoside Fd', 'Gynostemma pentaphyllum', 'Ginsenoside C-Mx1;Gynosaponin I;Gypenoside IX;Notoginsenoside Fd', '3-O--D-Glucopyranosyl-20-O-<-L-arabinopyranosyl(1->6)--D-glucopyranosyl>-20(S)-protopanaxadiol', '3beta-(beta-D-Glucopyranosyloxy)-20-[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy]dammara-24-ene-12beta-ol', 'Gynostemma Extract', '80321-63-7', 'Gynostemma Extract', '80321-63-7']	916.539551	0.6123000000000061	missing	mcebio	pluskal_mce_1D2_K8_id
BKIUJJLYXXEGFT-UHFFFAOYSA-N	BKIUJJLYXXEGFT	O=C1CCC(N2Cc3c(cccc3I)C2=O)C(=O)N1	O=C1CCC(N2Cc3c(cccc3I)C2=O)C(=O)N1	Lenalidomide-I	['Lenalidomide-I', '2207541-30-6', '3-(4-IODO-1-OXOISOINDOLIN-2-YL)PIPERIDINE-2,6-DIONE', 'MFCD32862119', '3-(7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione', 'C1=CC2=C(C(=C1)I)CN(C2=O)C1C(=O)NC(=O)CC1', 'SCHEMBL19973047', 'AKOS040757406', 'AT18712', 'MS-25946', 'SY289282', 'DB-393544', 'HY-131318', 'CS-0133087', 'EN300-7351979', '3-(4-iodo-1-oxo-isoindolin-2-yl)piperidine-2,6-dione', '3-(4-iodo-1-oxo-3H-isoindol-2-yl)piperidine-2,6-dione', '(3S)-3-(4-iodo-1-oxo-isoindolin-2-yl)piperidine-2,6-dione', '3-(1,3-Dihydro-4-iodo-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione', '3-(4-iodo-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione', '2727152-05-6', 'Lenalidomide-I', 'Lenalidomide-I', '2207541-30-6']	369.98144	0.94278	missing	mcebio	pluskal_mce_1D2_K8_id
SSNMLKNJEUSPDY-UHFFFAOYSA-N	SSNMLKNJEUSPDY	O=C1c2ccccc2-c2nn3nnnc3nc12	O=C1c2ccccc2-c2nn3nnnc3nc12	329710-24-9	['329710-24-9', 'indeno[2,3-e]1,2,3,4-tetraazolo[1,5-b]1,2,4-triazin-10-one', 'KP372-1A: 10H-indeno[2,1-e]tetrazolo[1,5-b][1,2,4]triazin-10-one', 'SCHEMBL570840', 'Indeno[1,2-E]tetrazolo[1,5-b]-1,2,4-triazin-5-one', 'SSNMLKNJEUSPDY-UHFFFAOYSA-N', 'KP372-1A', 'STK124454', 'AKOS005401968', '10H-indeno[2,1-e]tetrazolo[1,5-b][1,2,4]triazin-10-one', '10H-Indeno[2,1-E]tetraazolo[1,5-b][1,2,4]triazin-10-one #', '10H-INDENO[2,1-E][1,2,3,4]TETRAAZOLO[1,5-B][1,2,4]TRIAZIN-10-ONE', '10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one', 'PDK1/Akt inhibitor', 'A12877', '1374996-60-7', 'KP372-1', '6H-Indeno[1,2-e]tetrazolo[1,5-b][1,2,4]triazin-6-one', 'KP-17483', 'NCGC00387419-01', 'HY-15673', 'MS-28111', 'CS-0008219', '10,11,12,13,14,16-Hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one;10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one', '329710-24-9', 'KP372-1', '1374996-60-7']	224.044659	-0.5779500000000002	negative	mcebio	pluskal_mce_1D2_K8_id
LBHIOVVIQHSOQN-UHFFFAOYSA-N	LBHIOVVIQHSOQN	O=C(NCCO[N+](=O)[O-])c1cnccc1	O=C(NCCO[N+](=O)[O-])c1cnccc1	NICORANDIL	['NICORANDIL', '65141-46-0', 'Ikorel', '2-Nicotinamidoethyl nitrate', 'Sigmart', 'SG-75', 'Dancor', 'Nicorandilum', 'Adancor', '2-(pyridine-3-carbonylamino)ethyl nitrate', 'SG 75', '2-(nicotinamido)ethyl nitrate', 'N-(2-Hydroxyethyl)nicotinamide nitrate', 'N-(2-Hydroxyethyl)nicotinamide nitrate (ester)', 'CHEBI:31905', 'N-[2-(NITROOXY)ETHYL]-3-PYRIDINECARBOXAMIDE', '3-Pyridinecarboxamide, N-(2-(nitroxy)ethyl)-', '3-PYRIDINECARBOXAMIDE, N-[2-(NITROOXY)ETHYL]-', 'DTXSID8045692', '2-(PYRIDIN-3-YLFORMAMIDO)ETHYL NITRATE', 'MFCD00186520', '260456HAM0', 'NCGC00025357-01', '2-[(pyridin-3-yl)formamido]ethyl nitrate', '3-Pyridinecarboxamide, N-(2-(nitrooxy)ethyl)-', 'Nicorandilum [INN-Latin]', 'DTXCID6025692', '2-(Nicotinamido)ethyl nitrat', 'SMR000466365', 'Sigmart (TN)', 'CAS-65141-46-0', 'PERISALOL', 'n-(2-(nitrooxy)ethyl)-3-pyridinecarboxamide', 'SR-01000597534', 'EINECS 265-514-1', 'BRN 0481451', 'Nicorandilo', 'UNII-260456HAM0', 'Nicorandil [USAN:INN:BAN:JAN]', 'Nicorandil- Bio-X', 'Nicorandil (Ikorel)', '2-(Pyridine-3-carboxamido)ethyl Nitrate', 'CPD000466365', 'RP-46417', 'NICORANDIL [MI]', 'NICORANDIL [INN]', 'NICORANDIL [JAN]', 'NICORANDIL [USAN]', 'N-[2-(Nitrooxy)ethyl]pyridine-3-carboxamide', 'NICORANDIL [MART.]', 'NICORANDIL [WHO-DD]', 'SCHEMBL34547', 'MLS000759488', 'MLS001424162', 'MLS002222323', 'MLS006010701', '2-[(PYRIDIN-3-YLCARBONYL)AMINO]ETHYL NITRATE', 'CHEMBL284906', 'GTPL2411', 'Nicorandil (JP17/USAN/INN)', 'NICORANDIL [EP MONOGRAPH]', 'LBHIOVVIQHSOQN-UHFFFAOYSA-N', 'HMS2051N16', 'HMS2089L12', 'HMS2095E14', 'HMS2232A06', 'HMS3268L19', 'HMS3371N18', 'HMS3393N16', 'HMS3413G17', 'HMS3655P05', 'HMS3677G17', 'HMS3712E14', 'BCP09434', 'HY-B0341', 'Tox21_110968', 'BDBM50247908', 's1971', 'AKOS001589705', 'AKOS015855406', 'AKOS025149378', 'Tox21_110968_1', 'AB04467', 'AC-4690', 'CCG-101045', 'DB09220', 'HS-0049', 'NC00295', 'NCGC00025357-02', 'NCGC00025357-04', '2-(pyridine-3-carbylamino) ethyl nitrate', 'BN164649', 'FT-0602677', 'N0837', 'NS00006757', 'SW197675-3', 'D01810', 'T72780', 'AB00639978-08', 'AB00639978-09', 'AB00639978_10', 'AB00639978_11', 'EN300-1719807', 'A834984', 'Q862989', 'SR-01000597534-1', 'SR-01000597534-5', 'BRD-K97752965-001-01-6', 'Z57965636', 'F0005-2298', 'STL445540', 'NICORANDIL', 'Nicorandil', '65141-46-0']	211.059306	-0.0350100000000002	missing	mcebio	pluskal_mce_1D2_K8_id
FJPQEOQGIZSLES-UHFFFAOYSA-N	FJPQEOQGIZSLES	CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)[nH]nc3)CC1	CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)[nH]nc3)CC1	ML380	['ML380', '1627138-52-6', 'CID 71737672', 'CHEMBL3329755', 'VU0481443-3', 'N-ethyl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide', 'GTPL8687', 'FJPQEOQGIZSLES-UHFFFAOYSA-N', 'EX-A4351', 'BDBM50023229', 'AKOS040748943', 'HY-12439', 'MS-29178', 'CS-0011371', 'G14453', 'A936474', 'Q27087200', 'N-ethyl-1-(1H-indazole-5-sulfonyl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide', 'ML-380', 'ML380', 'ML380', '1627138-52-6']	494.159946	3.385250000000002	both	mcebio	pluskal_mce_1D2_K9_id
XGILAAMKEQUXLS-UHFFFAOYSA-N	XGILAAMKEQUXLS	O=C(O)C(O)Cc1c[nH]c2ccccc12	O=C(O)C(O)Cc1c[nH]c2ccccc12	Indole-3-lactic acid	['Indole-3-lactic acid', '1821-52-9', 'dl-Indole-3-lactic acid', '2-Hydroxy-3-(1H-indol-3-yl)propanoic acid', 'Indolelactic acid', '832-97-3', '3-Indolelactic acid', 'indole-3-lactate', '3-(Indol-3-yl)lactic acid', 'Indolelactate', 'alpha-Hydroxy-1H-indole-3-propanoic acid', '1H-Indole-3-propanoic acid, alpha-hydroxy-', '.beta.-Indolyllactic acid', '5SW11R7M7M', 'CHEBI:24813', '(1)-alpha-Hydroxy-1H-indole-3-propionic acid', '1H-Indole-3-propanoic acid, .alpha.-hydroxy-', 'indole lactate', '3-(3-Indolyl)-2-hydroxypropanoic acid', '1H-Indole-3-propanoic acid, a-hydroxy-, (A+/-)-', 'UNII-5SW11R7M7M', 'Indoleglycollic acid', 'EINECS 212-627-9', 'EINECS 217-347-0', '3-Indolyllactic acid', '2-hydroxy-3-indol-3-ylpropanoic acid', '3-Indole-lactic Acid', 'bmse000409', '3-(3-Indolyl)lactic Acid', 'TimTec1_004067', 'MLS000515793', '3-INDO-LYLLACTIC ACID', 'SCHEMBL578606', 'CHEMBL485011', '.beta.-(3-Indolyl)lactic acid', 'BDBM31881', 'DTXSID70862758', 'DL-Indole-3-lactic acid, 99%', 'HMS1545I19', 'HMS2267B22', 'BCP29310', 'INDOLE-3-LACTIC ACID, DL-', 'MFCD00005642', 'MFCD09839710', 'AKOS015854458', 'SB46425', '2-Hydroxy-3-(3-indolyl)propionic Acid', '3-(3-Indolyl)-2-hydroxypropionic acid', '3-(3-INDOLYL)-DL-LACTIC ACID', '2-hydroxy-3-(indol-3-yl)propanoic acid', 'NCGC00247041-01', 'AS-47850', 'SMR000112267', 'SY277562', 'DB-044452', 'HY-113099', '(S)-2-Hydroxy-3-(3-indolyl)propionic acid', 'CS-0059568', 'I0031', 'NS00014853', '2-HYDROXY-3-(3-INDOLYL)PROPANOIC ACID', 'C02043', 'F16362', 'I-3000', '.ALPHA.-HYDROXY-1H-INDOLE-3-PROPANOIC ACID', 'BRD-A61478466-001-01-6', 'Q27109857', 'F2147-5460', '543E5D98-4FD0-4CA4-85A7-2A826EC027F5', '3-AMINO-3-[5-(3,4-DICHLOROPHENYL)-FURAN-2-YL]-PROPIONICACID', 'Indole-3-lactic acid;Indolelactic acid;2-Hydroxy-3-(1H-indol-3-yl)propanoic acid', 'DL-INDOLE-3-LACTICACID', 'FT-0625396', 'FT-0633858', 'Indole-3-lactic acid', 'Indolelactic acid', '1821-52-9']	205.073893	0.6727699999999999	negative	mcebio	pluskal_mce_1D2_K9_id
OBMFGXCPBIYSPH-FFIZALLVSA-N	OBMFGXCPBIYSPH	CC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O)C(C)C	CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C	CALP3	['CALP3', '261969-05-5', '(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid', 'VKFGVGFK', 'CALP-3', 'HY-P1075', 'AKOS024457051', 'MS-31632', 'CS-0027558', 'G13351', 'Calcium-like peptide 3', 'CALP3', 'CALP3', '261969-05-5']	880.517074	-0.999320000000006	missing	mcebio	pluskal_mce_1D2_K9_id
VJILFEGOWCJNIK-MGRBZGILSA-N	VJILFEGOWCJNIK	OC1CC2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5	O[C@H]1[C@H]2c3cc4c(cc3CN3CC[C@H](C[C@@H]1O)[C@H]23)OCO4	Dihydrolycorine	['Dihydrolycorine', '6271-21-2', 'Z7N4S72301', '(1S,2S,3aR,12bS,12cR)-2,3,3a,4,5,7,12b,12c-octahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol', 'Galanthan-1,2-diol, 9,10-(methylenebis(oxy))-, (1alpha,2beta)-', '(1S,15R,17S,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-17,18-diol', 'UNII-Z7N4S72301', '.ALPHA.-DIHYDROLYCORINE', 'CHEMBL583061', 'DIHYDROLYCORINE, (+)-', 'SCHEMBL21578274', 'CHEBI:228864', 'DTXSID701346488', 'HY-N2403', 'MFCD09953807', 's3285', 'AKOS030573518', 'AC-34198', 'MS-24132', 'CS-0022605', 'Q-100723', 'Q27295119', '1H-(1,3)DIOXOLO(4,5-J)PYRROLO(3,2,1-DE)PHENANTHRIDINE-1,2-DIOL, 2,3,3A,4,5,7,12B,12C-OCTAHYDRO-, (1S,2S,3AR,12BS,12CR)-', 'Dihydrolycorine', 'Dihydrolycorine', '6271-21-2']	289.131408	-0.2057400000000002	missing	mcebio	pluskal_mce_1D2_K9_id
GDSWDKUWTYXXOX-QFIPXVFZSA-N	GDSWDKUWTYXXOX	CCc1c2Cn3c(c(N)c4c(COC(=O)C4(O)CC)c3=O)-c2nc2ccccc12	CCc1c2Cn3c(c(N)c4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccccc12	TH1338	"['TH1338', '1258494-60-8', 'TH-1318', ""(S)-5-Amino-4,11-diethyl-4-hydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione"", 'CHEMBL1688857', 'SCHEMBL10130570', 'EX-A2463', 'AKOS040749639', 'MS-26527', 'HY-120574', 'CS-0078373', 'G14219', '(19S)-21-amino-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', ""(S)-5-amino-4,11-diethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'TH1338', 'TH1338', '1258494-60-8']"	391.153206	1.7161999999999995	missing	mcebio	pluskal_mce_1D2_K9_id
SEXUXSMBJLNXIR-FQEVSTJZSA-N	SEXUXSMBJLNXIR	NCc1ccc(-c2cc3c(OCC3)c(S(=O)(=O)Nc3c(C(=O)NC(CCCN=C(N)N)C(=O)O)scc3)c2)cc1	NCc1ccc(-c2cc3c(OCC3)c(S(=O)(=O)Nc3c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)scc3)c2)cc1	EG01377	['EG01377', 'CHEMBL4217624', '2227996-00-9', 'EG01377 free base', 'GTPL9904', 'EX-A7986', 'BDBM50453006', 'AKOS040733067', 'compound 1 [PMID: 29648813]', 'HY-112151', 'CS-0043494', '(2S)-2-[(3-{5-[4-(aminomethyl)phenyl]-2,3-dihydro-1-benzofuran-7-sulfonamido}thiophen-2-yl)formamido]-5-carbamimidamidopentanoic acid', '(3-((5-(4-(aminomethyl)phenyl)-2,3-dihydrobenzofuran)-7-sulfonamido)thiophene- 2-carbonyl)-L-arginine', 'EG01377 (dihydrochloride)', 'EG01377 dihydrochloride', 'HY-112151A', 'MS-31009', 'CS-0130929', 'EG01377', 'EG01377 (dihydrochloride)', None]	586.166825	0.3509200000000034	positive	mcebio	pluskal_mce_1D2_K9_id
WPFUFWIHMYZXSF-UHFFFAOYSA-N	WPFUFWIHMYZXSF	CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1	CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1	Zandelisib	['Zandelisib', '1401436-95-0', 'PWT143', 'PWT-143', 'Zandelisib [INN]', 'Zandelisib [USAN]', 'ACC-524', 'PW-143', '4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine', '8Z28M5SX0X', '1,3,5-Triazin-2-amine, 4-[2-(difluoromethyl)-1H-benzimidazol-1-yl]-N-[1,1-dimethyl-2-[2-(1-methyl-4-piperidinyl)phenyl]ethyl]-6-(4-morpholinyl)-', '1,3,5-Triazin-2-amine, 4-(2-(difluoromethyl)-1H-benzimidazol-1-yl)-N-(1,1-dimethyl-2-(2-(1-methyl-4-piperidinyl)phenyl)ethyl)-6-(4-morpholinyl)-', '4-(2-(Difluoromethyl)benzimidazol-1-yl)-N-(1,1-dimethyl-2-(2-(1-methyl-4-piperidyl)phenyl)ethyl)-6-morpholino-1,3,5-triazin-2-amine', '4-[2-(difluoromethyl)-1H-1,3-benzodiazol-1-yl]-N-{2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl}-6-(morpholin-4-yl)-1,3,5-triazin-2-amine', 'ZANDELISIB [JAN]', 'Zandelisib [USAN:INN]', 'UNII-8Z28M5SX0X', 'ZANDELISIB [WHO-DD]', 'CHEMBL4650214', 'SCHEMBL12936730', 'GTPL10627', 'WPFUFWIHMYZXSF-UHFFFAOYSA-N', 'EX-A5471', 'ME-401; PWT-143', 'WHO 11202', 'AKOS040740602', 'AT32468', 'AC-35708', 'MS-30369', 'Example 51 [WO2012135160A1]', 'HY-109198', 'CS-0119144', 'A35 [WO2012135160A1]', '4-[2-(difluoromethyl)-1,3-benzodiazol-1-yl]-N-{2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl}-6-(morpholin-4-yl)-1,3,5-triazin-2-amine', 'Zandelisib', 'Zandelisib', '1401436-95-0']	576.313664	3.683320000000003	positive	mcebio	pluskal_mce_1D2_K9_id
WDZVGELJXXEGPV-YIXHJXPBSA-N	WDZVGELJXXEGPV	NC(N)=NN=Cc1c(Cl)cccc1Cl	NC(N)=N/N=C/c1c(Cl)cccc1Cl	guanabenz	"['guanabenz', 'Wy 8678 base', 'Guanabenzum', 'Guanabenzo', 'Wy 8678', '5051-62-7', 'Guanabenzum [INN-Latin]', 'Guanabenzo [INN-Spanish]', 'NSC-68982', ""N-(2,6-Dichlorobenzylidene)-N'-amidinohydrazine"", 'Wy-8678', '((2,6-Dichlorobenzylidene)amino)guanidine', 'Hydrazinecarboximidamide, 2-((2,6-dichlorophenyl)methylene)-', 'GBZ', 'EINECS 225-750-8', 'N-((2,6-Dichlorobenzylidene)amino)guanidine', 'UNII-GGD30112WC', 'CHEBI:5553', 'GGD30112WC', 'MLS000736759', '[(2,6-Dichlorobenzylidene)amino]guanidine', '2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine', '2-((2,6-Dichlorophenyl)methylene)-hydrazinecarboximidamide', 'Guanidine, ((2,6-dichlorobenzylidene)amino)-', 'NSC 68982', '2-(2,6-Dichlorobenzylidene)hydrazine-1-carboximidamide', 'DTXCID4025666', 'DTXSID6045666', 'NSC68982', 'Guanabenz [USAN:INN]', '60329-03-5', 'NCGC00024846-03', 'SMR000528313', 'Guanabenzum (INN-Latin)', 'Guanabenzo (INN-Spanish)', 'Hydrazinecarboximidamide, 2-[(2,6-dichlorophenyl)methylene]-', '2-((2,6-DICHLOROPHENYL)METHYLENE)HYDRAZINECARBOXIMIDAMIDE', '2,6-Dichlorobenzylideneaminoguanidine', 'CAS-5051-62-7', 'Guanabenz (USAN/INN)', '2,6 Dichlorobenzylideneaminoguanidine', 'GUANABENZ [INN]', 'GUANABENZ [MI]', 'GUANABENZ [USAN]', 'Prestwick2_000096', 'Prestwick3_000096', 'GUANABENZ [VANDF]', 'CHEMBL420', 'GUANABENZ [WHO-DD]', 'Lopac0_000601', 'SCHEMBL15389', 'BSPBio_000052', 'BPBio1_000058', 'GTPL5443', 'BDBM81979', 'BDBM96725', 'CHEBI:92998', 'cid_5702063', 'HMS2089G13', 'NSC_3517', 'Tox21_110932', 'BDBM50225293', 'CAS_65636', 'NSC_65636', 's4481', 'AKOS040758759', 'Tox21_110932_1', 'CCG-204690', 'SDCCGSBI-0050583.P002', 'Guanidine,6-dichlorobenzylidene)amino]-', 'NCGC00024846-02', 'NCGC00024846-04', 'NCGC00024846-05', 'NCGC00024846-06', 'NCGC00024846-08', 'NCGC00024846-09', 'NCGC00024846-16', 'HY-12724', 'LS-13410', 'CAS_5051-62-7', 'CS-0012300', '1-(2,6-dichlorobenzyl-ideneamino)-*guanidine', 'C07034', 'D04375', 'EN300-304870', '2-[(E)-(2,6-dichlorobenzylidene)amino]guanidine', 'L000834', '2-(2,6-Dichlorobenzylidene)hydrazinecarboximidamide', 'Hydrazinecarboximidamide,6-dichlorophenyl)methylene]-', '2-[(E)-(2,6-dichlorophenyl)methyleneamino]guanidine', '2-{[(2,6-dichlorophenyl)methylidene]amino}guanidine', 'BRD-K62736196-015-13-6', 'BRD-K67847053-015-08-8', '(2E)-2-(2,6-Dichlorobenzylidene)hydrazinecarboximidamide', '(E)-2-(2,6-Dichlorobenzylidene)hydrazine-1-carboximidamide', 'N-{[(2,6-DICHLOROPHENYL)METHYLIDENE]AMINO}GUANIDINE', '2-[(E)-[2,6-bis(chloranyl)phenyl]methylideneamino]guanidine', '1-(2,6-Dichlorobenzylideneamino)guanidine', '23256-50-0', 'Guanabenz (Acetate)', 'Guanabenz acetate', 'Wytensin', 'WY-8678 acetate', 'Guanabenz acetate salt', 'Guanabenz monoacetate', 'MLS000028717', '60329-04-6', 'Guanabenz (WY-8678) Acetate', '443O19GK1A', 'MFCD00153801', 'NSC-757044', 'SMR000058454', 'acetic acid;2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine', 'acetic acid;2-[(Z)-(2,6-dichlorophenyl)methylideneamino]guanidine', '((2,6-Dichlorobenzylidene)amino)guanidine monoacetate', '1-[(E)-[(2,6-dichlorophenyl)methylidene]amino]guanidine; acetic acid', 'Hydrazinecarboximidamide, 2-((2,6-dichlorophenyl)methylene)-, monoacetate', 'WY 8678 acetate', 'Hydrazinecarboximidamide, 2-[(2,6-dichlorophenyl)methylene]-, acetate (1:1)', '((2,6-Dichlorobenzylidene)amino)guanidine acetate', 'SR-01000075268', 'BR-750;Wy8678 acetate', '[(2,6-Dichlorobenzylidene)amino]guanidine monoacetate', '(E)-2-(2,6-Dichlorobenzylidene)hydrazinecarboximidamide acetate', 'UNII-443O19GK1A', 'HSDB 6535', 'Wytensin (TN)', 'Prestwick_957', 'EINECS 245-534-7', 'Guanabenz acetate [USAN:USP:JAN]', 'BR 750', '[(2,6-Dichlorobenzylidene)amino]guanidine acetate', 'Opera_ID_1242', 'SCHEMBL40594', 'MLS001076311', 'MLS001333215', 'MLS001333216', 'Guanabenz acetate salt, powder', 'CHEBI:5554', 'GUANABENZ ACETATE [JAN]', 'CHEMBL1200560', 'Guanabenz acetate (JP17/USP)', 'GUANABENZ ACETATE [HSDB]', 'GUANABENZ ACETATE [USAN]', 'GUANABENZ ACETATE [VANDF]', 'GUANABENZ ACETATE [MART.]', 'GUANABENZ MONOACETATE [MI]', 'HMS1568C14', 'HMS2095C14', 'HMS3261J04', 'HMS3411D06', 'HMS3675D06', 'HMS3712C14', 'HMS3885I22', 'GUANABENZ ACETATE [USP-RS]', 'GUANABENZ ACETATE [WHO-DD]', 'HY-B0566', 'Tox21_500601', 's4065', 'AKOS024458680', 'CCG-220096', 'CCG-221905', 'GUANABENZ ACETATE [ORANGE BOOK]', 'NSC 757044', 'GUANABENZ ACETATE [USP MONOGRAPH]', 'NCGC00093977-01', 'NCGC00261286-01', 'AC-32690', 'AS-12195', 'Guanabenz Acetate - CAS 23256-50-0', 'EU-0100601', 'G-110', 'A13635', 'D00605', 'A914521', 'A924690', 'EN300-18543985', 'J-502674', 'SR-01000075268-1', 'SR-01000075268-3', 'SR-01000075268-5', '3-((2,6-Dichlorophenyl)methylene)carbazamidine monoacetate', '2-(2,6-Dichlorobenzylidene)hydrazine-1-carboximidamide acetate', 'GUANIDINE, ((2,6-DICHLOROBENZYLIDENE)AMINO)-, MONOACETATE', 'hydrazinecarboxamidine,2-((2,6-dichlorophenyl)methylene)-,acetate', ""N-(2,6-DICHLOROBENZYLIDENE)-N'-AMIDINOHYDRAZINE MONOACETATE"", 'Guanabenz acetate, United States Pharmacopeia (USP) Reference Standard', 'HydrazinecarboxiMidaMide, 2-[(2,6-dichlorophenyl)Methylene]-, acetate', 'N-{[(2,6-DICHLOROPHENYL)METHYLIDENE]AMINO}GUANIDINE; ACETIC ACID', '2-((2,6-DICHLOROPHENYL)METHYLENE)HYDRAZINECARBOXIMIDAMIDE MONOACETATE', 'BR-750; Wy8678 acetate', 'guanabenz', 'Guanabenz (Acetate)', '23256-50-0']"	230.012602	1.5459900000000002	positive	mcebio	pluskal_mce_1D2_K9_id
PUFQVTATUTYEAL-UHFFFAOYSA-N	PUFQVTATUTYEAL	CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1	CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1	dibucaine	['dibucaine', 'Cinchocaine', '85-79-0', 'Nupercaine', 'Nupercainal', 'Dermacaine', 'Dibucaine Base', 'Dibucain', 'Sovcaine', 'Percamine', 'Cinchocainum', 'Cincocainio', 'Dibucainum', 'Cincainum', 'Cincocaina', 'Cincain', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide', 'Dibucaine [USP]', '2-Butoxyquinoline-4-carboxylic acid diethylaminoethylamide', '2-butoxy-N-(2-(diethylamino)ethyl)quinoline-4-carboxamide', 'Dibucaine (USP)', 'Cinchocainum [INN-Latin]', 'Cincocainio [INN-Spanish]', '2-Butoxy-N-(2-(diethylamino)ethyl)cinchoninamide', '2-Butoxy-N-(beta-diethylaminoethyl)cinchoninamide', '2-N-Butoxy-N-(2-diethylaminoethyl)cinchoninamide', 'N-(2-(Diethylamino)ethyl)-2-butoxycinchoninamide', 'alpha-Butyloxycinchoninic acid diethylethylenediamide', 'NSC 159055', 'alpha-Butyloxycinchonic acid-gamma-diethylethylenediamine', 'HSDB 3312', 'UNII-L6JW2TJG99', 'EINECS 201-632-1', 'L6JW2TJG99', '2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide', 'Cinchocaine (INN)', 'Cinchocaine [INN]', 'NSC-159055', '4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-', 'BRN 0275489', 'DTXSID3045271', 'CHEBI:247956', '4-Quinolinecarboxamide, 2-butoxy-N-(2-(diethylamino)ethyl)-', '2-Butoxy-N-[2-(diethylamino)ethyl]cinchoninamide', '2-butoxy-N-(alpha-diethylaminoethyl)cinchoninamide', '2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide', 'Cinchoninamide, 2-butoxy-N-(2-(diethylamino)ethyl)-', 'MLS000028425', 'DTXCID1025271', '2-butoxy-N-(2-diethylaminoethyl)cinchoninamide', '4-22-00-02284 (Beilstein Handbook Reference)', 'N-[2-(Diethylamino)ethyl]-2-butoxycinchoninamide', 'MFCD00047595', 'NSC159055', 'CAS-85-79-0', 'Nupercainal (VAN)', 'Cincocaina [DCIT]', 'NCGC00016338-01', 'SMR000058391', 'Cinchocainum (INN-Latin)', 'Cincocainio (INN-Spanish)', 'CINCHOCAINE (MART.)', 'CINCHOCAINE [MART.]', '2-Butoxy-N-(.beta.-diethylaminoethyl)cinchoninamide', '.alpha.-Butyloxycinchoninic acid diethylethylenediamide', 'Cinchoninamide, 2-butoxy-N-[2-(diethylamino)ethyl]-', 'DIBUCAINE (USP IMPURITY)', 'DIBUCAINE [USP IMPURITY]', 'DIBUCAINE (USP MONOGRAPH)', 'DIBUCAINE [USP MONOGRAPH]', '2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-4-QUINOLINECARBOXAMIDE', '4-QUINOLINECARBOXAMIDE, 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)', 'Nupercaine (TN)', 'Cinchocaine(Dibucaine)', '2-butoxy-N-(2-diethylaminoethyl)quinoline-4-carboxamide', 'SR-01000003037', 'Dibucaine 1%', 'Prestwick_164', 'Spectrum_000928', 'Opera_ID_192', 'DIBUCAINE [MI]', 'DIBUCAINE [HSDB]', 'Prestwick0_000076', 'Prestwick1_000076', 'Prestwick2_000076', 'Prestwick3_000076', 'Spectrum2_001001', 'Spectrum3_000384', 'Spectrum4_000505', 'Spectrum5_000865', 'DIBUCAINE [VANDF]', 'CHEMBL1086', 'SCHEMBL34473', 'BSPBio_000291', 'BSPBio_002167', 'CINCHOCAINE [WHO-DD]', 'KBioGR_001049', 'KBioSS_001408', 'MLS001148085', 'DivK1c_000332', 'SPBio_001121', 'SPBio_002212', 'BPBio1_000321', 'cid_521951', 'GTPL7159', 'SCHEMBL23412539', 'BDBM48532', 'KBio1_000332', 'KBio2_001408', 'KBio2_003976', 'KBio2_006544', 'KBio3_001387', 'C05AD04', 'D04AB02', 'N01BB06', 'S01HA06', 'S02DA04', 'NINDS_000332', 'PUFQVTATUTYEAL-UHFFFAOYSA-N', 'Cvs Hemorrhoidal Topical Analgesic', 'HMS1568O13', 'HMS2095O13', 'HMS2233F03', 'HMS3370I12', 'HMS3712O13', 'HMS3886I10', 'HY-B0552', 'Tox21_110381', 's5534', 'AKOS015897110', 'Tox21_110381_1', 'AC-2093', 'CCG-220076', 'DB00527', 'IDI1_000332', 'NCGC00016338-02', 'NCGC00016338-03', 'NCGC00016338-04', 'NCGC00016338-05', 'NCGC00016338-06', 'NCGC00016338-07', 'NCGC00016338-10', 'WLN: T66 BNJ CO4 EVM2N2&2', 'AS-17426', 'SY107339', 'SBI-0051340.P003', 'AB00053453', 'Dibucaine Topical Anesthetic 1% Hemorrhoidal', 'FT-0603086', 'NS00010344', 'C07879', 'D00733', 'AB00053453_24', 'AB00053453_25', 'EN300-18536764', 'Q417603', 'Q-100863', 'SR-01000003037-6', 'BRD-K99121711-001-03-5', 'BRD-K99121711-003-02-3', 'BRD-K99121711-003-12-2', '2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide #', '2-butoxy-N-[2-(diethylamino)ethyl]cinchoninamide;hydrochloride', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboximidic acid', '4-QUINOLINECARBOXAMIDE, 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL-', '2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide;hydrochloride', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide;hydrochloride', 'QUINOLINE,2-BUTOXY,4-CARBOXY,(N-TRIETHYLAMINO) AMIDE   CINCHOCAIN', 'InChI=1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24', 'ACT04722', 'STL483757', 'DB-056882', '61-12-1', 'Dibucaine (hydrochloride)', 'Dibucaine hydrochloride', 'Dibucaine HCl', 'Cinchocaine hydrochloride', 'Cinchocaine HCL', 'Cincaine chloride', 'Dibucaine (Cinchocaine) HCl', 'NSC-756724', 'MLS000028429', 'Z97702A5DG', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide hydrochloride', 'SMR000058369', '2-Butoxy-N-(2-(diethylamino)ethyl)quinoline-4-carboxamide hydrochloride', '4-Quinolinecarboxamide, 2-butoxy-N-(2-(diethylamino)ethyl)-, monohydrochloride', 'Percain', 'Percaine', 'Sovcain', 'Sovcainum', 'Percamin S', 'CHEBI:59735', 'Cincaine hydrochloride', 'Cinchocainium chloride', '2-Butoxy-N-(2-(diethylamino)ethyl)cinchoninamide monohydrochloride', 'Cinchokain hydrochlorid', 'Nupercaine hydrochloride', 'Benzolin (local anesthetic)', 'Dibucaine hydrochloride [JAN]', 'UNII-Z97702A5DG', 'Cinchokain hydrochlorid [Czech]', '2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide hydrochloride', '2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-4-QUINOLINECARBOXAMIDE HYDROCHLORIDE', 'Dibucaine hydrochloride [USP:JAN]', 'Percamin (TN)', 'EINECS 200-498-1', '2-Butoxy-N-[2-(diethylamino]ethyl]cinchoninamide monohydrochloride', 'Opera_ID_1096', '2-Butoxy-N-(2-diethylaminoethyl)-4-quinolinecarboxamide hydrochloride', 'C 3225', 'SCHEMBL31303', 'MLS001076275', 'Nupercaine hydrochloride (TN)', 'SPECTRUM1500236', 'CHEMBL1200612', 'HY-B0552A', 'Butoxycinchoninic acid diethylethylenediamide hydrochloride', 'DTXSID80976471', 'HMS1920E14', 'Pharmakon1600-01500236', 'BCP04769', 'DIBUCAINE HYDROCHLORIDE [MI]', 'CCG-40219', 'Dibucaine hydrochloride (JP17/USP)', 'MFCD00012735', 'NSC756724', 's4038', 'AKOS015897111', 'BCP9000604', 'NSC 756724', 'DIBUCAINE HYDROCHLORIDE [USP-RS]', 'CINCHOCAINE HYDROCHLORIDE [MART.]', 'NCGC00094647-01', 'NCGC00094647-02', 'NCGC00094647-03', 'AC-15501', 'AS-12541', 'CINCHOCAINE HYDROCHLORIDE [WHO-DD]', 'BCP0726000008', 'DB-053796', 'DIBUCAINE HYDROCHLORIDE [GREEN BOOK]', 'DIBUCAINE HYDROCHLORIDE [ORANGE BOOK]', 'FT-0666517', 'FT-0666518', 'SW196475-3', 'CINCHOCAINE HYDROCHLORIDE [EP MONOGRAPH]', 'D02220', 'DIBUCAINE HYDROCHLORIDE [USP MONOGRAPH]', 'A833051', 'Dibucaine hydrochloride, analytical standard, >=99%', 'Q-100001', 'Q12430647', 'Cinchocaine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)CINCHONINAMIDE HYDROCHLORIDE', 'Cinchocaine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Dibucaine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '4-quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-, hydrochloride (1:1)', '4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-,monohydrochloride', 'CINCHONINAMIDE, 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-, MONOHYDROCHLORIDE', 'dibucaine', 'Dibucaine (hydrochloride)', '61-12-1']	343.225977	2.53976	positive	mcebio	pluskal_mce_1D2_K9_id
RDOIQAHITMMDAJ-UHFFFAOYSA-N	RDOIQAHITMMDAJ	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	loperamide	['loperamide', '53179-11-6', 'Ioperamide', 'Loperamida', 'Loperamidum', 'Loperamidum [INN-Latin]', 'Loperamida [INN-Spanish]', '4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide', 'UNII-6X9OC3H4II', 'EINECS 258-416-5', '6X9OC3H4II', 'Loperamide (INN)', 'BRN 1558273', 'CHEBI:6532', 'DTXSID6045165', '4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide', 'CHEMBL841', '4-(4-Chlorophenyl)-N,N-dimethyl-alpha,alpha-diphenyl-4-hydroxy-1-piperidinebutanamide', 'DTXCID4025165', 'HSDB 8344', 'EC 258-416-5', '5-21-02-00379 (Beilstein Handbook Reference)', 'Fortasec', '1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-', 'NCGC00015608-04', 'Loperacap', 'LOPERAMIDE [INN]', 'Apo-Loperamide', 'Nu-Loperamide', 'Rho-Loperamide', 'Loperamidum (INN-Latin)', 'Kaopectate II', 'PMS-Loperamide', 'Loperamida (INN-Spanish)', 'Loperamide [INN:BAN]', '1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-.alpha.,.alpha.-diphenyl-', '2-methoxyethyl1-methylethyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Imodium A-D Caplets', '4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-.alpha.,.alpha.-diphenyl-1-piperidinebutyramide', '4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide', 'Diamide (TN)', 'CAS-53179-11-6', 'NSC696356', 'Immodium', 'Loperamid', 'LoperamideHCl', 'Loperamidum (Latin)', 'Spectrum_000374', 'Tocris-0840', 'LOPERAMIDE [MI]', 'LOPERAMIDE [JAN]', 'Prestwick0_000144', 'Prestwick1_000144', 'Prestwick2_000144', 'Prestwick3_000144', 'Spectrum2_001738', 'Spectrum3_001015', 'Spectrum4_001143', 'Spectrum5_001374', 'Lopac-L-4762', 'LOPERAMIDE [VANDF]', 'LOPERAMIDE [WHO-DD]', 'CBiol_001796', 'Lopac0_000708', 'Oprea1_109220', 'SCHEMBL28530', 'BSPBio_000248', 'BSPBio_001381', 'BSPBio_002769', 'KBioGR_000101', 'KBioGR_001685', 'KBioSS_000101', 'KBioSS_000854', 'cid_71420', 'DivK1c_000215', 'SPBio_001816', 'SPBio_002187', 'BPBio1_000274', 'GTPL7215', 'KBio1_000215', 'KBio2_000101', 'KBio2_000854', 'KBio2_002669', 'KBio2_003422', 'KBio2_005237', 'KBio2_005990', 'KBio3_000201', 'KBio3_000202', 'KBio3_001989', 'NINDS_000215', 'Bio1_000082', 'Bio1_000571', 'Bio1_001060', 'Bio2_000101', 'Bio2_000581', 'HMS1791F03', 'HMS1989F03', 'HMS2089C13', 'Tox21_110180', 'BDBM50017698', 'AKOS000573892', 'Tox21_110180_1', 'CCG-204793', 'DB00836', 'SDCCGSBI-0050686.P004', '4-(4-Chlorophenyl)-N,N-dimethyl-.alpha.,.alpha.-diphenyl-4-hydroxy-1-piperidinebutanamide', '4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-1-piperidinebutyramide', 'IDI1_000215', 'IDI1_033851', 'NCGC00015608-01', 'NCGC00015608-02', 'NCGC00015608-03', 'NCGC00015608-05', 'NCGC00015608-06', 'NCGC00015608-07', 'NCGC00015608-08', 'NCGC00015608-09', 'NCGC00015608-11', 'NCGC00015608-15', 'NCGC00015608-24', 'NCGC00016828-01', 'NCGC00024818-01', 'NCGC00024818-02', 'NCGC00024818-03', 'NCGC00024818-04', 'NCGC00024818-05', 'SBI-0050686.P003', 'CAS-34552-83-5', 'AB00053697', 'FT-0657293', 'NS00002516', 'C07080', 'D08144', 'EN300-708764', 'AB00053697-12', 'AB00053697-13', 'AB00053697_14', 'AB00053697_15', 'A829430', 'L000709', 'Q423751', 'BRD-K61250553-001-02-9', 'BRD-K61250553-003-05-8', 'BRD-K61250553-003-16-5', 'LOPERAMIDE OXIDE MONOHYDRATE IMPURITY A [EP IMPURITY]', '4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-N,N-dimethyl-2,2-diphenyl-butyramide', '4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide #', '4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-N,N-dimethyl-2,2-diphenyl-butyramide(loperamide)', 'Maalox Anti-Diarrheal', 'Imodium A-D', 'STK042086', '34552-83-5', 'Loperamide (hydrochloride)', 'Loperamide hydrochloride', 'Loperamide HCl', 'Imodium', 'Suprasec', '4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride', '4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride', 'NSC-696356', '4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-n,n-dimethyl-2,2-diphenylbutanamide;hydrochloride', 'MLS000069779', 'CHEBI:6533', '1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-, hydrochloride', 'R 18,553', '4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-1-piperidine butyramide HCl', '77TI35393C', '4-(4-Chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenylpiperidine-1-butyramide monohydrochloride', '4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-1-piperidinebutyramide monohydrochloride', 'Dissenten', 'Lopemid', 'Lopemin', 'Loperyl', 'SMR000058466', 'Imosec', 'Tebloc', 'R-18553', 'Maalox Antidiarrheal', 'BLOX', 'BREK', 'Diamode', 'Loseramin', 'Imotil', 'Anti-diarrheal', 'Kao-Paverin', 'Diar-Aid', 'Kaopectate 1-D', 'K-Pek II', 'Pepto Diarrhea Control', 'Imodium A-D EZ chews', 'PJ185', 'SR-01000075507', 'Up and up anti diarrheal', 'EINECS 252-082-4', 'C29H33ClN2O2.HCl', 'UNII-77TI35393C', 'Loperamide, HCl', 'R 18553', 'Prestwick_302', 'Imodium (TN)', 'MFCD00058581', 'CPD000058466', 'Loperamide hydrochloride [USAN:USP:JAN]', 'Loperamidi hydrochloridum', 'Opera_ID_1508', '4-(4-(p-Chlorophenyl)-4-hydroxy-1-piperidyl)-N,N-dimethyl-2,2-diphenylbutyramide HCl', 'CHEMBL1707', 'LOPERAMIDEHYDROCHLORIDE', 'SCHEMBL15048', 'R-18553 (hydrochloride)', 'MLS001148627', 'MLS002222200', 'SPECTRUM2300241', 'REGID_for_CID_71420', 'Loperamide  Hydrochloride ,(S)', 'HY-B0418A', 'DTXSID00880006', 'HMS1568M10', 'HMS1922J18', 'Pharmakon1600-02300241', 'BCP28441', 'Loperamide hydrochloride (JAN/USP)', 'Tox21_500708', 'CCG-39494', 'HB0385', 'LOPERAMIDE HYDROCHLORIDE [MI]', 'NSC759568', 's2480', 'LOPERAMIDE HYDROCHLORIDE [JAN]', 'AKOS015846351', 'AC-8242', 'ADL 2-1294', 'LOPERAMIDE HYDROCHLORIDE [USAN]', 'LP00708', 'NC00572', 'NSC 759568', 'NSC-759568', 'LOPERAMIDE HYDROCHLORIDE [MART.]', 'LOPERAMIDE HYDROCHLORIDE [VANDF]', 'LOPERAMIDE HYDROCHLORIDE [USP-RS]', 'LOPERAMIDE HYDROCHLORIDE [WHO-DD]', 'LOPERAMIDE HYDROCHLORIDE [WHO-IP]', 'NCGC00094059-01', 'NCGC00094059-02', 'NCGC00094059-03', 'NCGC00094059-04', 'NCGC00094059-05', 'NCGC00180886-01', 'NCGC00180886-02', 'NCGC00261393-01', '1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-.alpha.,.alpha.-diphenyl-, monohydrochloride', '1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-, monohydrochloride', '4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride', 'AS-13181', 'BL166178', 'EU-0100708', 'FT-0627973', 'L0154', 'SW196602-3', 'LOPERAMIDE HYDROCHLORIDE [EP IMPURITY]', 'LOPERAMIDE HYDROCHLORIDE [ORANGE BOOK]', 'D00729', 'D78217', 'EN300-123029', 'L 4762', 'LOPERAMIDE HYDROCHLORIDE [EP MONOGRAPH]', 'LOPERAMIDE HYDROCHLORIDE [USP MONOGRAPH]', 'LOPERAMIDI HYDROCHLORIDUM [WHO-IP LATIN]', 'A822272', 'SR-01000075507-1', 'SR-01000075507-3', 'SR-01000075507-8', 'W-106729', 'Q27107231', 'Z1546610490', 'Loperamide hydrochloride, VETRANAL(TM), analytical standard', 'IMODIUM MULTI-SYMPTOM RELIEF COMPONENT LOPERAMIDE HYDROCHLORIDE', 'LOPERAMIDE HYDROCHLORIDE COMPONENT OF IMODIUM MULTI-SYMPTOM RELIEF', 'Loperamide hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Loperamide hydrochloride, European Pharmacopoeia (EP) Reference Standard', '4-(4-Chlorophenyl)-4-hydroxy-N,.alpha.-diphenyl-1-piperidinebutanamide monohydrochloride', '4-(4-Chlorophenyl)-4-hydroxy-N,N-dimethyl-?,?-diphenyl-1-piperidinebutanamide hydrochloride', 'Loperamide hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Loperamide hydrochloride, United States Pharmacopeia (USP) Reference Standard', '4-(4-chlorophenyl)-1-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-hydroxypiperidin-1-ium chloride', '4-(4-Chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-1-piperidinebutanamide Hydrochloride', '4-(4-Chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-1-piperidinebutanamidehydrochloride', '4-(P-CHLOROPHENYL)-4-HYDROXY-N,N-DIMETHYL-.ALPHA.,.ALPHA.-DIPHENYL-1-PIPERIDINEBUTYRAMIDE MONOHYDROCHLORIDE', '4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-N,N-dimethyl-2,2-diphenyl-butanamide hydrochloride', 'Loperamide hydrochloride for system suitability, European Pharmacopoeia (EP) Reference Standard', 'loperamide', 'Loperamide (hydrochloride)', '34552-83-5']	476.223056	4.923870000000004	positive	mcebio	pluskal_mce_1D2_K9_id
QBGDVCZDAPRIMJ-UHFFFAOYSA-N	QBGDVCZDAPRIMJ	C#CCNc1nc(N(C)CCCCc2ccccc2)nc(NCCNC(=O)CCl)n1	C#CCNc1nc(N(C)CCCCc2ccccc2)nc(NCCNC(=O)CCl)n1	KSC-34	['KSC-34', '2226201-97-2', 'EX-A7662', 'NSC799281', 'AKOS040757426', 'NSC-799281', 'MS-27633', 'HY-117570', 'CS-0066528', 'G17617', '2-Chloro-N-[2-[[4-[methyl(4-phenylbutyl)amino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]acetamide', 'KSC-34', 'KSC-34', '2226201-97-2']	429.204386	0.9461600000000008	both	mcebio	pluskal_mce_1D2_K10_id
AAKJLRGGTJKAMG-UHFFFAOYSA-N	AAKJLRGGTJKAMG	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1	Erlotinib	['Erlotinib', '183321-74-6', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine', 'Tarceva', 'Erlotinib free base', 'OSI-774', '4-[(3-Ethynylphenyl)amino]-6,7-bis(2-methoxyethoxy)quinazoline', '4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-', 'erlotinibum', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine', 'UNII-J4T82NDH7E', 'J4T82NDH7E', 'CP358774', 'DTXSID8046454', 'Erlotinib, Free Base', 'HSDB 8082', 'OSI 744', 'CHEBI:114785', 'CP-358,774', '183321-74-6 (free base)', 'NSC 718781', 'CHEMBL553', 'RG-1415', '[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE', 'DTXCID6026454', 'CP-35877401', 'R 1415', 'R-1415', 'MFCD02089651', 'NCGC00164574-01', '[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine', 'Erlotinib(Tarceva)', 'OSI-744', '1429636-49-6', 'CAS-183321-74-6', 'Erlotinib [INN:BAN]', 'SR-05000001460', 'Erotinib', '(6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl)-(3-ethynylphenyl)amine', '(6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl)-(3-ethynyl-phenyl)-amine', 'nchembio866-comp3', 'Kinome_3317', 'n-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine monohydrochloride', 'ERLOTINIB [MI]', 'ERLOTINIB [VANDF]', 'ERLOTINIB [WHO-DD]', 'SCHEMBL8413', 'ERLOTINIB [EMA EPAR]', 'BDBM5446', 'cid_176870', 'GTPL4920', 'L01XE03', 'AAKJLRGGTJKAMG-UHFFFAOYSA-N', 'HMS2089F05', 'HMS3244M19', 'HMS3244M20', 'HMS3244N19', 'HMS3295A19', 'HMS3713C22', 'HMS3745M05', 'Tox21_112202', 'AC-399', 'NSC800097', 's7786', 'AKOS000282911', 'Tox21_112202_1', 'CCG-220420', 'CS-0620', 'DB00530', 'NSC-800097', 'Ro-508231', 'SB16916', 'NCGC00164574-03', 'NCGC00164574-05', 'NCGC00164574-06', 'NCGC00164574-14', 'NCGC00164574-25', 'AS-35132', 'BCB03_000783', 'BE164419', 'HY-50896', 'SY028059', 'AM20090621', 'NS00006169', 'R1415', 'EN300-708808', 'K00241', 'AB01273955-01', 'AB01273955-02', 'AB01273955-03', 'Q418369', 'SR-05000001460-1', 'SR-05000001460-2', 'SR-05000001460-3', 'SR-05000001460-6', 'BRD-K70401845-003-04-7', 'Z2588038919', 'NSC718781', 'STK623143', 'FT-0651539', 'CP-358774; NSC 718781; OSI-774', 'Erlotinib', 'Erlotinib', '183321-74-6']	393.168856	1.2359300000000002	both	mcebio	pluskal_mce_1D2_K10_id
YKGYIDJEEQRWQH-UHFFFAOYSA-N	YKGYIDJEEQRWQH	CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1	CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1	gabexate	['gabexate', '39492-01-8', 'Gabexate [INN]', 'ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate', 'CHEMBL87563', 'Ethyl p-hydroxybenzoate 6-guanidinohexanoate', 'Gabexate (INN)', '4V7M9137X9', 'ethyl 4-({6-[(diaminomethylidene)amino]hexanoyl}oxy)benzoate', 'Gabexato', 'Gabexatum', 'Gabexatum [INN-Latin]', 'Gabexato [INN-Spanish]', 'methanesulfonic acid ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate', 'UNII-4V7M9137X9', 'GABEXATE [JAN]', 'GABEXATE [MI]', 'Prestwick0_001008', 'Prestwick1_001008', 'Prestwick2_001008', 'Prestwick3_001008', 'GABEXATE [WHO-DD]', 'Benzoic acid, 4-((6-((aminoiminomethyl)amino)-1-oxohexyl)oxy)-, ethyl ester', 'BSPBio_001135', 'SCHEMBL446024', 'SPBio_003016', 'BPBio1_001249', 'GTPL7863', 'DTXSID9048566', 'SCHEMBL13287301', 'CHEBI:93036', 'BDBM50104435', 'DB12831', 'ethyl 4-(6-guanidinohexanoyloxy)benzoate', 'NCGC00025297-01', 'NCGC00025297-02', 'NCGC00025297-10', 'LS-14525', 'SBI-0207080.P001', 'Ethyl 4-((6-guanidinohexanoyl)oxy)benzoate', 'ethyl-p-(6-guanidinohex-anoyloxy)-benzoate', 'AB00513998', 'NS00068787', 'D08004', 'AB00513998_02', 'Q5515384', '4-(6-Guanidino-hexanoyloxy)-benzoic acid ethyl ester', 'BRD-K59256312-066-03-3', '4-[6-(diaminomethylideneamino)-1-oxohexoxy]benzoic acid ethyl ester', '56974-61-9', 'Gabexate (mesylate)', 'Gabexate mesylate', 'Gabexate mesilate', 'FOY', 'Gabexate Methanesulfonate', '56974-61-9 (mesylate)', 'Gabexate mesilate [JAN]', 'CHEMBL1398351', 'DTXSID0045591', 'NCGC00017121-01', 'ethyl 4-((6-guanidinohexanoyl)oxy)benzoate methanesulfonate', 'CAS-56974-61-9', '4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-benzoic acid ethyl ester mesylate', 'DTXCID8025591', '4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]benzoic acid ethyl ester mesylate', 'SMR000058918', 'E3Q07L0649', 'SR-01000597763', 'Arodate (TN)', 'MFCD00210299', 'GABEXATEMESYLATE', 'CPD000058918', 'Gabexate mesilate (JP17)', 'MLS001401400', 'MLS002222309', 'MLS006010132', 'SCHEMBL317799', 'CHEBI:31641', 'HMS1571I17', 'HMS2051A22', 'HMS2098I17', 'HMS2230M20', 'HMS3268G12', 'HMS3370J02', 'HMS3393A22', 'HMS3412H16', 'HMS3655F19', 'HMS3676H16', 'HMS3715I17', 'GABEXATE MESILATE [WHO-DD]', 'AMY39644', 'BCP13557', 'HY-B0385', 'Tox21_110789', 'AC-467', 'BDBM50288832', 'GABEXATE METHANESULFONATE [MI]', 'AKOS015889904', 'AKOS025402087', 'Tox21_110789_1', 'CCG-100903', 'CCG-221008', 'KS-1203', 'NC00153', 'NCGC00025297-04', 'SMR002530330', 'DB-052993', 'FT-0630694', 'G0464', 'SW197284-3', 'C75670', 'D01672', 'A831268', 'SR-01000597763-1', 'SR-01000597763-2', 'Q27276838', '56974-61-9  39492-01-8(base)', 'ethyl 4-(6-guanidinohexanoyloxy)benzoate methanesulfonate', 'Gabexate mesylate, analytical standard, for drug analysis', '4-[6-(diaminomethylideneamino)-1-oxohexoxy]benzoic acid ethyl ester; methanesulfonic acid', 'ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate;methanesulfonic acid', 'ethyl 4-[6-[bis(azanyl)methylideneamino]hexanoyloxy]benzoate; methanesulfonic acid', 'BENZOIC ACID, 4-((6-((AMINOIMINOMETHYL)AMINO)-1-OXOHEXYL)OXY)-, ETHYL ESTER, METHANESULFONATE (1:1)', 'Benzoic acid, 4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethylester, monomethanesulfonate', 'gabexate', 'Gabexate (mesylate)', '56974-61-9']	321.168856	1.0853800000000002	positive	mcebio	pluskal_mce_1D2_K10_id
KKPLVAUVHOSUPR-UHFFFAOYSA-N	KKPLVAUVHOSUPR	Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1	Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1	459420-09-8	['459420-09-8', 'I3MT-3', '4-Methyl-2-(2-Naphthalen-1-Yl-2-Oxidanylidene-Ethyl)sulfanyl-1~{h}-Pyrimidin-6-One', '6-Methyl-2-((2-(naphthalen-1-yl)-2-oxoethyl)thio)pyrimidin-4(3H)-one', '4-methyl-2-(2-naphthalen-1-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one', 'HMPSNE', 'starbld0000913', 'CHEMBL5092608', 'GTPL10210', 's3541', 'ZINC04370000', 'AKOS002376100', 'compound 3 [PMID: 28079151]', 'MS-24517', 'HY-128206', 'CS-0095460', 'AB00682589-01', '4-methyl-2-(2-naphthalen-1-yl-2-oxoethyl)sulfanyl-1~{H}-pyrimidin-6-one', '2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-1-(naphthalen-1-yl)ethan-1-one', '7NC', '459420-09-8', 'I3MT-3', '459420-09-8']	310.077599	3.460560000000002	both	mcebio	pluskal_mce_1D2_K10_id
NBQKINXMPLXUET-UHFFFAOYSA-N	NBQKINXMPLXUET	O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1	O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1	Pranlukast	['Pranlukast', '103177-37-3', 'Azlaire', 'Ono-1078', 'pranlukast hydrate', 'ONO 1078', 'SB 205312', 'CCN 00401', 'RS 411', 'Pranlukast (INN)', 'N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide', 'Onon', 'Ono-RS-411', 'CHEMBL21333', 'N-(4-OXO-2-(1H-TETRAZOL-5-YL)-4H-CHROMEN-8-YL)-4-(4-PHENYLBUTOXY)BENZAMIDE', 'DTXSID3043782', 'CCN-00401', 'RS-411', 'TB8Z891092', 'NCGC00181765-01', 'SB-205312', 'PRANLUKAST [INN]', 'N-(4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-p-(4-phenylbutoxy)benzamide', 'N-(4-oxo-2-(2H-tetrazol-5-yl)-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide', '8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran;8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-P-(4-phenylbutoxy)benzamide;N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-P-(4-phenylbutoxy)benzamide', 'Azlaire (TN)', 'Pranlukast [INN:BAN]', 'SR-05000001474', 'UNII-TB8Z891092', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenylbutoxy)benzamide', '4-Oxo-8-(4-(4-phenylbutoxy)benzoylamino)-2-(tetrazol-5-yl)-4H-1-benzopyran', 'N-[4-oxo-2-(2H-tetrazol-5-yl)-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide', 'PRANLUKAST [MI]', 'PRANLUKAST [MART.]', 'SCHEMBL3693', 'PRANLUKAST [WHO-DD]', 'MLS006010078', 'GTPL3634', 'ONO RS-411', 'DTXCID1023782', 'SCHEMBL18058592', 'CHEBI:94810', 'HMS2089H16', 'HMS3650A14', 'HMS3714E03', 'BCP04577', 'HY-B0290', 'Tox21_112952', 'AC-696', 'BDBM50023198', 'MFCD00864631', 'MFCD24539454', 'AKOS015967342', '103177-37-3 (anhyd.)', 'CCG-220661', 'DB01411', 'SB19080', 'n-[4-oxo-2-(1h-tetrazol-5-yl)-4h-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide', 'AS-15105', 'SMR004701229', 'CAS-103177-37-3', 'FT-0652673', 'NS00068609', 'P2115', 'C71133', 'D08408', 'AB01275471-01', 'L013134', 'Q7238392', 'SR-05000001474-1', 'SR-05000001474-2', 'SR-05000001474-3', 'BRD-K97045029-001-01-9', 'BRD-K97045029-001-04-3', '8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran', '8-[4-(4-phenylbutyloxy)benzoyl]amino-2-(tetrazol-5-yl)-4-oxo-4H-1-benzopyran', 'Benzamide, N-(4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)-', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4(4-phenylbutoxy)benzamide', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide', 'BENZAMIDE, N-(4-OXO-2-(2H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-8-YL)-4-(4-PHENYLBUTOXY)-', 'KNT', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide (ONO-RS-411)', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide(ONO-RS-411)', '150821-03-7', 'Pranlukast (hemihydrate)', 'Pranlukast hemihydrate', 'FR702N558K', 'N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide;hydrate', 'Benzamide, N-[4-oxo-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)-, hydrate (2:1)', 'UNII-FR702N558K', 'BENZAMIDE, N-(4-OXO-2-(2H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-8-YL)-4-(4-PHENYLBUTOXY)-, HYDRATE (2:1)', 'Onon (TN)', 'Pranlukast hydrate (JP17)', 'Benzamide, N-(4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)-, hydrate (2:1)', 'SCHEMBL4467007', 'DTXSID9021180', 'PRANLUKAST HYDRATE [JAN]', 'PRANLUKAST HYDRATE [WHO-DD]', 'AKOS015994683', 'KS-1187', 'AC-33578', 'bis{N-[4-oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-[(4-phenylbutyl)oxy]benzamide} hydrate', 'SC-215745', 'FT-0681171', 'D02732', 'F85464', 'Pranlukast hemihydrate, >=98% (HPLC), white solid', 'Q27278140', '4-Oxo-8-[4-(4-phenylbutoxy)benzoylamino]-2-(tetrazol-5-yl)-4H-1-benzopyran Hemihydrate', '8-[4(4-Phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran hemihydrate', 'N-(4-OXO-2-(1H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-8-YL)-P-(4-PHENYLBUTOXY)BENZAMIDE, HEMIHYDRATE', 'ONO-1078 (hemihydrate)', 'Pranlukast', 'Pranlukast (hemihydrate)', '150821-03-7']	481.175004	3.766110000000003	both	mcebio	pluskal_mce_1D2_K10_id
JWEBCHOGBDMGBY-UHFFFAOYSA-N	JWEBCHOGBDMGBY	CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1	CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1	Nampt-IN-5	['Nampt-IN-5', '2380013-17-0', 'N-[4-[(2-ethoxybenzimidazol-1-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide', 'CHEMBL4450629', 'EX-A5242', 'AKOS040733819', 'MS-27555', 'HY-130606', 'CS-0109417', 'G17211', 'N-{4-[(2-ethoxy-1,3-benzodiazol-1-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide', 'Nampt-IN-5', 'Nampt-IN-5', '2380013-17-0']	427.200825	3.1287400000000014	both	mcebio	pluskal_mce_1D2_K10_id
VRKPPIPKNYFMND-UHFFFAOYSA-N	VRKPPIPKNYFMND	CC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N(CC(=O)NCC(=O)NCC(N)=O)Cc1ccccc1)C(C)O	CC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N(CC(=O)NCC(=O)NCC(N)=O)Cc1ccccc1)C(C)O	Osteogenic Growth Peptide, OGP	['Osteogenic Growth Peptide, OGP', '132996-61-3', 'Osteogenic Growth Peptide, OGP', 'Osteogenic Growth Peptide, OGP', '132996-61-3']	1521.852829	-8.45792999999996	missing	mcebio	pluskal_mce_1D2_K10_id
DFMAXQKDIGCMTL-UHFFFAOYSA-N	DFMAXQKDIGCMTL	COc1c2ccoc2c(OC)c2c1ccc(=O)o2	COc1c2ccoc2c(OC)c2c1ccc(=O)o2	Isopimpinellin	['Isopimpinellin', '482-27-9', '5,8-Dimethoxypsoralen', '5,8-Dimethoxypsoralene', '4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one', '4,9-dimethoxyfuro[3,2-g]chromen-7-one', '5,8-Dimethoxy-6,7-furanocoumarin', '4,9-Dimethoxy-furo[3,2-g]chromen-7-one', '7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-', '4,9-dimethoxypsoralen', 'CCRIS 4347', 'NSC 217988', 'NSC 401288', 'UNII-20GCF755G6', 'ISO-PIMPINELLIN', 'CHEBI:28853', '4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one', '20GCF755G6', '8-METHOXYBERGAPTEN', 'NSC401288', '5-METHOXYXANTHOTOXIN', 'NSC-217988', 'NSC-401288', 'HSDB 8477', 'DTXSID30197457', '4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one', '7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy-', '7H-Furo[3, 4,9-dimethoxy-', 'MFCD00017407', '4,9-dimethoxy-7H-furo(3,2-g)chromen-7-one', '4,9-Dimethoxy-7H-furo(3,2-g)(1)benzopyran-7-one', 'Dimethylpsoralen', 'Spectrum_000624', 'SpecPlus_000154', '5, 8-Dimethoxypsoralene', 'Spectrum2_000308', 'Spectrum3_001232', 'Spectrum4_001442', 'Spectrum5_000023', 'Oprea1_132007', 'Oprea1_593894', 'BSPBio_002704', 'KBioGR_001923', 'KBioSS_001104', 'SPECTRUM300012', 'MLS000876836', 'DivK1c_006250', 'SCHEMBL498907', 'SPBio_000276', 'CHEMBL140796', 'MEGxp0_000706', 'ACon1_002361', 'DFMAXQKDIGCMTL-UHFFFAOYSA-', 'KBio1_001194', 'KBio2_001104', 'KBio2_003672', 'KBio2_006240', 'KBio3_002204', 'DTXCID40119948', 'DFMAXQKDIGCMTL-UHFFFAOYSA-N', '7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI)', 'GLXC-14378', 'HMS2270M12', 'Isopimpinellin, analytical standard', 'HY-N0769', 'BDBM50361386', 'CCG-38585', 'NSC217988', 's9291', 'STK368476', 'AKOS000278000', 'Isopimpinellin (4,9-Dimethoxypsoralen)', 'SDCCGMLS-0066520.P001', 'NCGC00095569-01', 'NCGC00095569-02', 'NCGC00095569-03', 'AC-34959', 'BS-16832', 'NCI60_003765', 'SMR000440593', '4,9-Dimethoxy-7-oxofuro[3,2-g]chromene', '1ST167825', '4,9-Dimethoxyfuro[3,2-g]benzopyran-7-one', 'DB-051533', 'CS-0009794', 'I0861', 'NS00094672', '5,9-dimethoxy-2H-furo[3,2-g]chromen-2-one', 'C02162', '4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one #', 'Isopimpinellin - Angelica archangelica (angelica)', 'SR-01000778471', 'Q-100529', 'Q6086206', 'SR-01000778471-2', 'BRD-K72253829-001-02-8', 'BRD-K72253829-001-03-6', 'BRD-K72253829-001-07-7', '4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI', '5,8-Dimethoxypsoralen; 4,9-dimethoxyfuro[3,2-g]chromen-7-one', 'InChI=1/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3', 'FT-0603412', 'Isopimpinellin', 'Isopimpinellin', '482-27-9']	246.052823	1.6746299999999998	positive	mcebio	pluskal_mce_1D2_K10_id
OZVBMTJYIDMWIL-AYFBDAFISA-N	OZVBMTJYIDMWIL	CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5c6c(c(Br)[nH]c6ccc5)CC4N(C)C3)(C(C)C)C(=O)N12	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	bromocriptine	"['bromocriptine', 'Bromocryptine', '25614-03-3', 'Bromocriptin', 'Bromoergocryptine', 'Bromergocryptine', 'Bromoergocriptine', '2-Bromo-alpha-ergocryptine', 'Bromocriptina', 'Bromocriptinum', '2-Bromo-alpha-ergokryptine', 'Ergoset', '2-Bromo-alpha-ergokryptin', 'Ergocryptine, 2-bromo-', 'Bromocriptinum [INN-Latin]', 'Bromocriptina [INN-Spanish]', '2-Bromoergocryptine', 'CB-154', 'CCRIS 3244', 'EINECS 247-128-5', 'UNII-3A64E3G5ZO', '3A64E3G5ZO', 'CHEBI:3181', 'DTXSID1022687', 'SANDOZ 15-754', ""Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)-"", ""2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotamin-3',6',18-trione"", 'Bromocriptine (mesylate)', 'DTXCID602687', 'Bromocryptin', ""(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman"", ""(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione"", '2-Bromoergokryptine', '(+)-Bromocriptine', 'CB 154', '2 Bromo alpha ergocryptine', 'Bromocriptinum (INN-Latin)', ""(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman"", ""(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman"", 'Bromocriptina (INN-Spanish)', ""Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'.alpha.)-"", '2-Bromo-.alpha.-ergocryptine', '(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', '2 Bromoergocryptine', '2 Bromoergokryptine', 'NSC169774', '2 Bromo alpha ergokryptine', 'Bromocriptine (USAN/INN)', 'Bromokryptine', 'SR-01000075356', 'Bromocriptine [USAN:INN:BAN]', 'NCGC00024584-03', '08Y', 'Bromocriptine+ (GTP-)', 'Prestwick0_000121', 'Prestwick1_000121', 'Prestwick2_000121', 'Carboprost Methylate,(S)', 'BROMOCRIPTINE [MI]', 'Biomol-NT_000005', 'CHEMBL493', 'GTPL35', 'BROMOCRIPTINE [INN]', 'BROMOCRIPTINE [USAN]', ""Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)-"", 'Lopac0_000171', 'SCHEMBL25297', 'BROMOCRIPTINE [VANDF]', 'BIDD:GT0464', 'SPBio_002101', 'BROMOCRIPTINE [WHO-DD]', 'BPBio1_001131', 'BDBM81993', 'G02CB01', 'N04BC01', 'OZVBMTJYIDMWIL-AYFBDAFISA-N', 'Tox21_110907', 'PDSP2_001500', 'AKOS015961273', 'CCG-204266', 'DB01200', 'SDCCGSBI-0050159.P003', 'dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo', 'NCGC00024584-04', 'NCGC00024584-05', 'NCGC00024584-07', 'NCGC00024584-09', '(6aR,9R)-5-Bromo-N-((2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide', 'AC-13601', 'NCI60_001365', '10b-hydroxy-5-isobutyl-2-isopropyl-3,6-', 'CAS-25614-03-3', 'NS00001292', 'C06856', 'D03165', 'hexahydroindolo[4,3-fg]quinoline-9-carboxamide', 'EN300-19768234', 'Q413581', 'J-016067', 'SR-01000075356-5', '(6aR,9R)-5-bromo-N-((2R,5S,10aS,10bS)-', '[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-', 'BRD-K14496212-001-01-1', 'BRD-K14496212-066-04-8', 'SAN 15-754; Sandoz 15-754; -Bromocryptine; -Bromoergocryptine; -Ergolactin', '(4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide', '(4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide', ""(5alpha,5'beta)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman"", '(6aR, 9R)-5-bromo-N-[(1S, 2S, 4R, 7S)-2-hydroxy-7-(2-methylpropyl)-5, 8-dioxo-4-propan-2-yl-3-oxa-6, 9-diazatricyclo[7.3.0.02, 6]dodecan-4-yl]-7-methyl-6, 6a, 8, 9-tetrahydro-4H-indolo[4, 3-fg]quinoline-9-carboxamide', 'N-[(2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8,9,10,10a-tetrahydro-5H-oxazolo[[?]]pyrrolo[[?]]pyrazin-2-yl]-bromo-methyl-[?]carboxamide', 'Bagren', 'Bromergon', '22260-51-1', 'bromocriptine', 'Bromocriptine (mesylate)', '22260-51-1']"	653.221281	2.654960000000001	both	mcebio	pluskal_mce_1D2_K10_id
WDXRGPWQVHZTQJ-OSJVMJFVSA-N	WDXRGPWQVHZTQJ	CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	(Z)-Guggulsterone	['(Z)-Guggulsterone', 'Z-Guggulsterone', 'Guggulsterone', '39025-23-5', '95975-55-6', 'Guggulsterones Z', 'Cis-Guggulsterone', 'GUGGULSTERONE Z', 'Guggulsterone, (Z)-', 'Guggulsterone E&Z', 'Z/E-Guggulsterone', '(Z)-Pregna-4,17(20)-diene-3,16-dione', '6CST3U34GN', 'Pregna-4,17(20)-diene-3,16-dione', 'DTXSID1033539', 'Pregna-4,17(20)-diene-3,16-dione, (17Z)-', '(8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione', '(17Z)-Pregna-4,17(20)-diene-3,16-dione', '(17Z)-Guggulsterone', 'Guggulsterones E&Z', 'UNII-6CST3U34GN', '4,17(20)-cis-Pregnadiene-3,6-dione', 'GS', '(E&Z)-Guggulsterone', 'GUGGULSTERONE Z-FORM', 'SCHEMBL141657', 'CHEMBL410683', 'DTXCID9013539', 'BDBM21725', 'GUGGULSTERONE Z [USP-RS]', 'CHEBI:135338', 'CHEBI:229515', 'GUGGULSTERONE Z-FORM [MI]', 'BCP18087', 'Tox21_202518', 'MFCD01310757', 'AKOS015963432', '(Z)-Guggulsterone, analytical standard', 'AC-6215', 'CCG-267610', 'NCGC00091910-01', 'NCGC00260067-01', 'AC-28813', 'AS-79083', 'pregna-4,17Z(20)-diene-3,16-dione', '(17Z)-pregna-4,17-diene-3,16-dione', '4,17(20)-trans-Pregnadiene-3,16-dione', 'CAS-39025-23-5', 'HY-107738', 'CS-0029421', 'S3792', '(Z)-Guggulsterone, >=89% (HPLC), powder', 'G60934', '2-(2-Aminothiazol-3(2H)-yl)-1-phenylethanone', 'BRD-K26674531-001-01-3', 'GUGGULSTERONE Z (CONSTITUENT OF GUGGUL) [DSC]', 'Q27264514', 'Guggulsterone Z, United States Pharmacopeia (USP) Reference Standard', '(1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,13-dione', '(1Z,3aS,3bR,9aR,9bS,11aS)-1-ethylidene-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-2,7-dione', 'Gugulsterone', '(Z)-Guggulsterone', '(Z)-Guggulsterone', '39025-23-5']	312.20893	4.643600000000005	missing	mcebio	pluskal_mce_1D2_K10_id
VGVNNMLKTSWBAR-UHFFFAOYSA-N	VGVNNMLKTSWBAR	COc1c2ccoc2nc2c(O)cccc12	COc1c2ccoc2nc2c(O)cccc12	Robustine	['Robustine', '2255-50-7', '4-methoxyfuro[2,3-b]quinolin-8-ol', 'Furo(2,3-b)quinolin-8-ol, 4-methoxy-', '8-Hydroxy dictanmnine', 'CHEBI:8883', 'C10736', 'Furo[2,3-b]quinolin-8-ol, 4-methoxy-', 'AC1L4VSR', '8-HYDROXYDICTAMNINE', 'CCRIS 8427', 'CHEMBL402862', 'U4A4H92H2N', 'DTXSID20177086', 'CAA25550', 'HY-N1343', '4-methoxyfuro[2,3-b]quinoline-8-ol', 'AKOS032949049', 'MS-23179', 'CS-0016751', 'NS00094648', 'D85114', 'Q27108170', 'Robustine', 'Robustine', '2255-50-7']	215.058243	0.9135399999999998	positive	mcebio	pluskal_mce_1D2_K11_id
RGCVKNLCSQQDEP-UHFFFAOYSA-N	RGCVKNLCSQQDEP	OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1	perphenazine	"['perphenazine', '58-39-9', 'Trilafon', 'Perphenazin', 'Perfenazine', 'Etaperazine', 'Ethaperazine', 'Etaperazin', 'Fentazin', 'Chlorpiprazine', 'Decentan', 'Perphenan', 'Thilatazin', 'Chlorperphenazine', 'Perfenazina', 'Tranquisan', 'Triphenot', 'Emesinal', 'Trifaron', 'Trilifan', 'F-mon', 'Perphenazinum', '2-(4-(3-(2-Chloro-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethanol', 'Sch 3940', '2-[4-[3-(2-Chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol', '4-[3-(2-Chlorophenothiazin-10-yl)propyl]-1-piperazineethanol', 'Perfenazina [INN-Spanish]', 'Perphenazinum [INN-Latin]', 'NSC 150866', 'FTA7XXY4EZ', 'PZC', 'UNII-FTA7XXY4EZ', 'HSDB 3379', 'gamma-(4-(beta-Hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine', '4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazineethanol', 'EINECS 200-381-5', '1-(2-Hydroxyethyl)-4-(3-(2-chloro-10-phenothiazinyl)propyl)piperazine', 'NSC-150866', 'CHEBI:8028', 'DTXSID1023441', '4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol', 'AI3-50151', '2-Chloro-10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)phenothiazine', '2-Chloro-10-3-(1-(2-hydroxyethyl)-4-piperazinyl)propyl phenothiazine', '2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol', 'MFCD00056798', 'NSC150866', 'CHEMBL567', ""1',1-(2-Idrossietil)-4,3-(2-cloro-10-fenotiazil)propilpiperazina"", '1-Piperazineethanol, 4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-', '2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol', '2-Chloro-10-(3-(1-(2-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine', '2-Chloro-10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazine', 'MLS000069637', 'DTXCID703441', '1-Piperazineethanol, 4-(3-(2-chlorophenothiazin-10-yl)propyl)-', 'Piperazineethanol, 4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-', 'Perphenazine [USP:INN:BAN:JAN]', '1-Piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-', '2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol', 'ETRAFON-A COMPONENT PERPHENAZINE', 'CAS-58-39-9', 'NCGC00015826-02', 'Perfenil', 'SMR000058180', 'PERPHENAZINE COMPONENT OF ETRAFON-A', 'Perfenazina [Italian]', '1-(2-Hydroxyethyl)-4-[3-(2-chloro-10-phenothiazinyl)propyl]piperazine', 'Perfenazina (INN-Spanish)', 'Perphenazinum (INN-Latin)', 'PERPHENAZINE (MART.)', 'PERPHENAZINE [MART.]', 'PERPHENAZINE (USP-RS)', 'PERPHENAZINE [USP-RS]', 'Perphenazine maleate [JAN]', 'PERPHENAZINE (EP MONOGRAPH)', 'Perphenazine (USP:INN:BAN:JAN)', 'PERPHENAZINE [EP MONOGRAPH]', '1-Piperazineethanol, 4-[3-(2-chlorophenothiazin-10-yl)propyl]-', 'PERPHENAZINE (USP MONOGRAPH)', 'PERPHENAZINE [USP MONOGRAPH]', '2-Chloro-10-3-[1-(2-hydroxyethyl)-4-piperazinyl]propyl phenothiazine', 'SR-01000000137', '4-(3-(2-Chloro-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol', 'Piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-', '2-(4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-1-piperazinyl)ethanol', '.gamma.-(4-(.beta.-Hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine', '.gamma.-[4-(.beta.-Hydroxyethyl)piperazin-1-yl]propyl-2-chlorophenothiazine', '2-(4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethan-1-ol', 'SCH-3940', 'Prestwick_536', ""1',1-(2-Idrossietil)-4,3-(2-cloro-10-fenotiazil)propilpiperazina [Italian]"", 'Etrafon (Salt/Mix)', '2-(4-{3-[2-Chloro(1,4,6,9-~2~H_4_)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol', 'PS16 - Perphenazine', 'Spectrum_001610', 'Opera_ID_1161', 'Prestwick0_000125', 'Prestwick1_000125', 'Prestwick2_000125', 'Prestwick3_000125', 'Spectrum2_001602', 'Spectrum3_000758', 'Spectrum4_000843', 'Spectrum5_001493', 'Lopac-P-6402', 'PERPHENAZINE [MI]', 'PERPHENAZINE [INN]', 'PERPHENAZINE [JAN]', 'P 6402', 'PERPHENAZINE [HSDB]', 'PERPHENAZINE [VANDF]', 'Lopac0_000930', 'Oprea1_603835', 'REGID_for_CID_4748', 'SCHEMBL42125', 'BSPBio_000170', 'BSPBio_002376', 'GTPL209', 'KBioGR_001445', 'KBioSS_002090', 'MLS001146929', 'MLS002548897', 'BIDD:GT0150', 'DivK1c_000880', 'PERPHENAZINE [WHO-DD]', 'SPECTRUM1503934', 'SPBio_001603', 'SPBio_002109', 'BPBio1_000188', 'component of Triavil (Salt/Mix)', 'HMS502L22', 'KBio1_000880', 'KBio2_002090', 'KBio2_004658', 'KBio2_007226', 'KBio3_001596', 'Perphenazine (JP17/USP/INN)', 'N05AB03', 'NINDS_000880', 'HMS1568I12', 'HMS1922M14', 'HMS2093M15', 'HMS2095I12', 'HMS2232D21', 'HMS3259C09', 'HMS3262J22', 'HMS3370O14', 'HMS3712I12', 'HMS3885H20', 'PERPHENAZINE [ORANGE BOOK]', 'Pharmakon1600-01503934', 'HY-A0077', 'Perphenazine 1.0 mg/ml in Methanol', 'Tox21_110233', 'Tox21_500930', '1-Piperazineethanol, trihydrochloride', 'BDBM50130273', 'CCG-39060', 'NSC758649', 's4731', 'STK019818', 'AKOS000664046', 'Tox21_110233_1', 'CS-5137', 'DB00850', 'KS-5105', 'LP00930', 'NC00472', 'NSC-758649', 'SDCCGSBI-0050904.P004', 'IDI1_000880', 'MRF-0000509', 'NCGC00015826-01', 'NCGC00015826-03', 'NCGC00015826-04', 'NCGC00015826-05', 'NCGC00015826-06', 'NCGC00015826-07', 'NCGC00015826-08', 'NCGC00015826-09', 'NCGC00015826-10', 'NCGC00015826-13', 'NCGC00015826-20', 'NCGC00024092-03', 'NCGC00024092-04', 'NCGC00024092-05', 'NCGC00024092-06', 'NCGC00261615-01', 'AC-12196', 'SBI-0050904.P003', 'DB-053200', 'AB00052390', 'EU-0072164', 'EU-0100930', 'NS00006492', 'P1970', 'C07427', 'D00503', 'D82041', 'EN300-120640', 'AB00052390_17', 'A831863', 'L000919', 'Q423520', 'SR-01000000137-2', 'SR-01000000137-4', 'SR-01000000137-5', 'SR-01000000137-8', 'W-105390', 'BRD-K10995081-001-05-5', 'BRD-K10995081-001-15-4', 'WLN: T C666 BN ISJ EG B3- AT6N DNTJ D2Q', 'Z1530532754', 'Perphenazine, British Pharmacopoeia (BP) Reference Standard', 'FLUPHENAZINE DIHYDROCHLORIDE IMPURITY E [EP IMPURITY]', 'Perphenazine, European Pharmacopoeia (EP) Reference Standard', 'Perphenazine, United States Pharmacopeia (USP) Reference Standard', '1-Piperazineethanol, 4(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-', '2-[4-[3-(2-Chlorophenothiazin-10-yl)propyl]-piperazin-1-yl]ethanol', '2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol #', 'Perphenazine for system suitability, European Pharmacopoeia (EP) Reference Standard', '5,7-EICOSADIYNOICACID', 'FT-0603244', 'perphenazine', 'Perphenazine', '58-39-9']"	403.148511	2.965460000000002	positive	mcebio	pluskal_mce_1D2_K11_id
IQDIERHFZVCNRZ-YUYPDVIUSA-N	IQDIERHFZVCNRZ	CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1C2(C)O	C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O	Peiminine	['Peiminine', '18059-10-4', 'verticinone', 'Fritillarine', 'Zhebeinone', '3beta,20-Dihydroxy-5alpha-cevan-6-one', 'Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-', 'QUB07U6VTQ', 'Kashmirine', 'Raddeanine', 'Osnovanine', 'Verticinone;Raddeanine', '3,20-Dihydroxycevan-6-one', 'UNII-QUB07U6VTQ', 'Peininine ,(S)', 'IMPERIALINE [MI]', 'CHEBI:5886', 'SCHEMBL5956998', 'Cevan-6-one, 3,20-dihydroxy-, (3.beta.,5.alpha.)-', 'DTXSID80939349', 'HY-N0213', 'MFCD00210542', 's9148', 'AKOS015895686', 'AC-7988', 'CCG-208360', 'CS-3732', '1ST158090', 'NS00094275', 'P2609', 'Q-100214', 'Q27106924', '(1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one', 'Verticinone; Raddeanine', 'Peiminine', 'Peiminine', '18059-10-4']	429.324294	3.8863000000000034	positive	mcebio	pluskal_mce_1D2_K11_id
KMESAVNRPDKZCQ-UHFFFAOYSA-N	KMESAVNRPDKZCQ	CCOCCn1cc(C(=O)Nc2ncc(-n3nc(-c4cnccc4)cc3C(F)(F)F)cc2)ccc1=O	CCOCCn1cc(C(=O)Nc2ncc(-n3nc(-c4cnccc4)cc3C(F)(F)F)cc2)ccc1=O	BI-1935	['BI-1935', '940954-41-6', '1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]pyridine-3-carboxamide', 'BI 1935', '1-(2-Ethoxyethyl)-6-oxo-N-(5-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridin-2-yl)-1,6-dihydropyridine-3-carboxamide', 'GTPL9717', 'CHEMBL4516982', 'SCHEMBL13701876', 'KMESAVNRPDKZCQ-UHFFFAOYSA-N', 'EX-A5648', 'AKOS040741325', 'example 3 [WO2007067836]', 'MS-29246', 'HY-124063', 'CS-0084080', 'G17502', '1-(2-ethoxyethyl)-6-oxo-N-{5-[3-(pyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl}pyridine-3-carboxamide', 'BI-1935', 'BI-1935', '940954-41-6']	498.162723	3.6384300000000014	both	mcebio	pluskal_mce_1D2_K11_id
NEZOEVMZBDYNHZ-FMWCMCMSSA-N	NEZOEVMZBDYNHZ	CC1=C2N=C(C=C3NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7c6cc(C)c(C)c7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O	CC1=C2N/C(=C\C3=N/C(=C(/C)C4=N[C@H]([C@H](CC(N)=O)[C@@]4(C)CCC(=O)NCC(C)OP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c5cc(C)c(C)c6)O[C@@H]4CO)[C@]4(C)N=C1[C@@H](CCC(N)=O)[C@]4(C)CC(N)=O)[C@@H](CCC(N)=O)C3(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O	Citrofen-hydroxocobalamin acetate	['Citrofen-hydroxocobalamin acetate', '13422-55-4', 'Methylcobalamin', 'Mecobalamin', 'Carbanide;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate', 'carbanide;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate', 'MFCD00082483', 'HMS3886G09', 'AKOS015840090', 'AC-2035', 'CCG-270675', 'Q-201390', 'Methylcobalamin, United States Pharmacopeia (USP) Reference Standard', 'CH3-B12', 'Citrofen-hydroxocobalamin acetate', 'Methylcobalamin', '13422-55-4']	1271.646781	2.6254000000000106	missing	mcebio	pluskal_mce_1D2_K11_id
YKBGVTZYEHREMT-KVQBGUIXSA-N	YKBGVTZYEHREMT	Nc1nc(=O)c2c([nH]1)n(C1CC(O)C(CO)O1)cn2	Nc1nc(=O)c2c([nH]1)n([C@H]1C[C@H](O)[C@@H](CO)O1)cn2	961-07-9	"['961-07-9', ""2'-Deoxyguanosine"", 'deoxyguanosine', ""Guanosine, 2'-deoxy-"", '2-Deoxyguanosine', 'Guanine deoxy nucleoside', 'Guanine deoxyriboside', ""2'-DEOXY-GUANOSINE"", '2(acute)-Deoxyguanosine', ""2'-Desoxyguanosine"", '663615-45-0', '2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', 'Guanine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one', '9H-Purin-6-ol, 2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-', 'CHEBI:17172', 'G9481N71RO', '9-(2-Deoxy-b-D-erythro-pentofuranosyl)guanine', 'C00330', 'Desoxyguanosine', 'Deoxyguanosine-14C', 'desoxyguanosin', 'deoxy-guanosine', 'NSC22837', 'UNII-G9481N71RO', 'MFCD00080300', 'NSC-22837', '38559-49-8', 'DGua', ""2'-deoxy guanosine"", 'EINECS 213-505-8', ""2'-Deoxy-a-guanosine"", '2a8g', '9-(2-Deoxy-beta-D-ribofuranosyl)guanine', ""2''''-Deoxyguanosine"", 'bmse000003', 'SCHEMBL20615', 'DEOXYGUANOSINE [INCI]', 'CHEMBL68908', '2-Amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one', 'SCHEMBL21795388', 'DTXSID30883626', 'Deoxyguanosine;Guanine deoxyriboside', '2-amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', 'ACT02951', ""2'-Deoxyguanosine monohydrate (dG)"", 'BBL000985', 'BDBM50422404', 's9007', 'STK361810', 'AKOS001715540', 'AKOS025116629', 'AKOS025117348', ""Guanosine,2'-deoxy-,monohydrate(9ci)"", 'CCG-267114', 'CS-3151', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one', '9-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-1,3-dihydropurin -6-one', 'NCGC00161975-01', 'AS-56838', 'HY-17563', ""Guanosine, 2'-deoxy- (6CI,8CI,9CI)"", 'DB-006105', 'D0052', 'EN300-109506', ""Guanosine, 2'-deoxy-, labeled with carbon-14"", 'O10765', '9-(2-deoxy-b-D-erythro-pentofuranosyl)-Guanine', '9-(2-deoxy-beta-D-erythro-pentofuranosyl)-guanine', 'A845546', 'Q422488', 'SR-01000147728', 'SR-01000147728-1', '9-(2-deoxy-beta-delta-erythro-pentofuranosyl)-Guanine', '9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)guanine', '9-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)GUANINE', '2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol', '452E7995-3178-4132-A1ED-F81A3701094B', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one', '6H-purin-6-one, 2-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,9-dihydro-', '2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-6H-purin-6-one', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one', '2-azanyl-9-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one', '9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one', 'Deoxyguanosine; Guanine deoxyriboside', '961-07-9', ""2'-Deoxyguanosine"", '961-07-9']"	267.096754	-1.56664	both	mcebio	pluskal_mce_1D2_K11_id
OIRDTQYFTABQOQ-UHTZMRCNSA-N	OIRDTQYFTABQOQ	Nc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1	Vidarabine	['Vidarabine', '5536-17-4', 'Adenine arabinoside', 'Ara-A', 'Vira-A', 'Arabinosyladenine', 'Spongoadenosine', 'Araadenosine', '9-beta-D-Arabinofuranosyladenine', 'Arasena-A', 'Vidarabine anhydrous', 'Arabinosyl adenine', 'Arabinoside adenine', '(2R,3S,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Vidarabin', 'Vidarabine [INN]', '9beta-D-Arabinofuranosyladenine', 'NSC-404241', 'araA', '9-BETA-D-ARABINOFURANOSYL-ADENINE', 'Vira ATM', '9-beta-D-arabinofuranosyl-9H-purin-6-amine', '6-Amino-9-b-D-arabinofuranosylpurine', 'Vidarabine, anhydrous', 'Adenine 9-beta-D-arabinofuranoside', 'Vidarabine (Vira-A)', 'Adenine 9-beta;-D-arabinofuranoside', 'Vidarabine (JAN)', 'CI-673', '2-(6-Amino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', '3XQD2MEW34', 'CHEMBL1090', '(2R,3S,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Adenine-beta-D-arabinofuranoside', 'CHEBI:45327', '9-(beta-D-Arabinofuranosyl)adenine', '9H-Purin-6-amine, 9-.beta.-D-arabinofuranosyl-', 'NSC-247519', 'NSC-757383', 'Vidarabina [DCIT]', 'Vidarabinum', 'Vidarabina', 'CI 673', 'RAB', 'Vidarabine (monohydrate)', '9-beta-Arabinoadenosine', 'beta-D-Arabinosyladenine', 'Vidarabinum [INN-Latin]', '(+)-Cyclaradine', 'Vira A', 'SMR000471872', 'beta-D-Arabinofuranosyladenine', 'CCRIS 3383', 'Armes (TN)', 'Adenine beta-D-arabinofuranoside', 'HSDB 6514', 'Adenine-9-beta-D-arabinofuranoside', 'Adenine, 9beta-D-arabinofuranosyl-', 'EINECS 226-893-9', '9H-Purin-6-amine, 9-beta-D-arabinofuranosyl-', 'Adenine, 9-beta-D-arabinofuranosyl-', 'UNII-3XQD2MEW34', 'NSC 247519', 'BRN 0624881', '6-Amino-9-beta-D-arabinofuranosylpurine', 'AI3-52821', 'MFCD00065471', '9H-Purin-6-amine, 9beta-D-arabinofuranosyl-', '9-.beta.-D-Arabinofuranosyl-9H-purin-6-amine', 'Spectrum_001894', 'VIDARABINE [MI]', 'Spectrum2_001336', 'Spectrum3_000580', 'Spectrum4_000782', 'Spectrum5_001429', 'VIDARABINE [HSDB]', '(2R,3S,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'VIDARABINE [WHO-DD]', '9-b-d-arabinofuranosyladenine', 'BSPBio_002000', 'KBioGR_001224', 'KBioSS_002424', 'MLS001066352', 'MLS001333133', 'MLS001333134', 'DivK1c_000191', 'SCHEMBL110914', 'SPECTRUM1500609', 'SPBio_001491', '9-ss-D-Arabinofuranosyladenine', 'GTPL4806', '9-ss -D-Arabinofuranosyladenine', 'HMS500J13', 'KBio1_000191', 'KBio2_002418', 'KBio2_004986', 'KBio2_007554', 'KBio3_001500', 'Adenine 9-ss-D-arabinofuranoside', 'DTXSID80873976', '9-beta-D-arabinofuranosyl adenine', 'NINDS_000191', 'Adenine 9-ss -D-arabinofuranoside', 'HMS1921K05', 'HMS2090F06', 'HMS2092C16', 'HMS2230N24', 'HMS3259I08', 'HMS3714I18', 'Pharmakon1600-01500609', 'BCP27778', 'HY-B0277', 'BDBM50144936', 'CCG-39634', 'HG1001', 'NSC757383', 'PDSP1_001036', 'PDSP2_001020', 's1784', 'AKOS015919711', 'DB00194', 'DS-1755', 'NC00547', 'IDI1_000191', 'SMP1_000312', '9-(beta-D-arabinofuranosyl)-9H-adenine', '9--D-arabinofuranosyl-9H-purin-6-amine', '9H-adenin-9-yl beta-D-arabinofuranoside', 'NCGC00023673-08', 'NCGC00178869-01', '6-amino-9-(beta-D-arabinofuranosyl)purine', 'SBI-0051555.P002', 'Adenine 9-beta-D-arabinofuranoside, >=99%', 'NS00124064', 'SW199234-2', 'V0098', 'V0175', 'D06298', '9-.beta.-D-Arabinofuranosyl-9H-purine-6-amine', 'AB00430250-08', 'AB00430250-09', 'AB00430250_11', 'AB00430250_12', 'EN300-6477965', 'Q415107', 'SR-01000765435', 'SR-05000001737', 'SR-01000765435-2', 'SR-05000001737-1', 'Vidarabine, United States Pharmacopeia (USP) Reference Standard', '(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '24356-66-9', 'Vidarabine', 'Vidarabine (monohydrate)', '24356-66-9']	267.096754	-2.7890299999999995	both	mcebio	pluskal_mce_1D2_K11_id
AEULVFLPCJOBCE-UHFFFAOYSA-N	AEULVFLPCJOBCE	COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1	COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1	316173-57-6	['316173-57-6', 'SCH-442416', 'SCH 442416', '2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine', 'SCH442416', '2-(2-FURANYL)-7-[3-(4-METHOXYPHENYL)PROPYL]-7H-PYRAZOLO[4,3-E][1,2,4]TRIAZOLO[1,5-C]PYRIMIDIN-5-AMINE', 'SCH-442,416', 'ZMC4G1W59S', 'CHEMBL136689', '2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo-[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine', '7H-Pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(3-(4-methoxyphenyl)propyl)-', '2-Furan-2-yl-7-[3-(4-methoxy-phenyl)-propyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine', 'UNII-ZMC4G1W59S', 'HMS3269G07', 'SCHEMBL981184', 'GTPL3283', 'CHEBI:92814', 'DTXSID70443263', 'BCP01942', 'EX-A4674', 'BDBM50094037', 'MFCD08703126', 's2945', 'AKOS016003924', 'SB61097', 'SCH442,416', 'NCGC00159575-01', '5-amino-7-(3-(4-methoxyphenyl)propyl)-2-(2-furyl)pyrazolo(4,3-e)-1,2,4-triazolo(1,5-c)pyrimidine', 'AC-27414', 'AS-76515', 'HY-103169', 'CS-0025067', 'SCH-442416, >=98% (HPLC)', 'J-018496', 'Q6592038', 'BRD-K46469693-001-01-8', '2-(2-Furanyl)-7-[3-(4-methoxyphenyl)propyl]-7H-pyrazolo [4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine; 5-amino-7-(3-(4-methoxyphenyl)propyl)-2-(2 furyl)pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine', '4-(FURAN-2-YL)-10-[3-(4-METHOXYPHENYL)PROPYL]-3,5,6,8,10,11-HEXAAZATRICYCLO[7.3.0.0(2),?]DODECA-1(9),2,4,7,11-PENTAEN-7-AMINE', '4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine', '4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6]dodeca-1(9),2,4,7,11-pentaen-7-amine', '4-(Furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine', 'FT-0701417', '316173-57-6', 'SCH442416', '316173-57-6']	389.160023	1.0372199999999996	positive	mcebio	pluskal_mce_1D2_K11_id
MDKAFDIKYQMOMF-UHFFFAOYSA-N	MDKAFDIKYQMOMF	FC(F)(F)c1cc(NC(=S)Nc2c(-c3n[nH]nn3)cc(Br)cc2)cc(C(F)(F)F)c1	FC(F)(F)c1cc(NC(=S)Nc2c(-c3n[nH]nn3)cc(Br)cc2)cc(C(F)(F)F)c1	956014-19-0	"['956014-19-0', 'NS 11021', 'ns11021', '1-(3,5-Bis(trifluoromethyl)phenyl)-3-(4-bromo-2-(2H-tetrazol-5-yl)phenyl)thiourea', 'NS-11021', '1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea', '1-(3,5-Bis-trifluoromethyl-phenyl)-3-[4-bromo-2-(1H-tetrazol-5-yl)-phenyl]-thiourea', ""N'-[3,5-bis(trifluoromethyl)phenyl]-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-thiourea"", 'SCHEMBL2834395', 'CHEMBL4303589', 'SCHEMBL19212168', 'GTPL11854', 'EX-A744', 'BCP16316', 'MFCD24387114', 'AKOS024458349', 'AKOS026670237', 'AC-36032', 'AS-16417', 'HY-13103', 'CS-0015709', 'FT-0700512', 'NS-11021;NS 11021', 'F17142', 'A858991', 'J-690409', ""(N'-[3,5-bis(trifluoromethyl)phenyl]-N-[4-bromo-2-(2h-tetrazol-5-yl)phenyl]-thiourea)"", ""N'-[3,5-Bis(trifluoromethyl)phenyl]-N-[4-bromo-2-(2H-tetrazol-5-yl-phenyl]thiourea"", '3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-bromo-2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]thiourea', 'N-335', '1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea.', '956014-19-0', 'NS 11021', '956014-19-0']"	509.969697	4.225040000000001	missing	mcebio	pluskal_mce_1D2_K11_id
VFBILHPIHUPBPZ-UHFFFAOYSA-N	VFBILHPIHUPBPZ	CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1	CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1	Difamilast	['Difamilast', '937782-05-3', 'OPA-15406', 'Difamilast [USAN]', 'N-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methyl]-2-ethoxybenzamide', 'T3U32GLJ0F', 'Benzamide, N-[[2-[4-(difluoromethoxy)-3-(1-methylethoxy)phenyl]-4-oxazolyl]methyl]-2-ethoxy-', 'moizerto', 'Benzamide, N-((2-(4-(difluoromethoxy)-3-(1-methylethoxy)phenyl)-4-oxazolyl)methyl)-2-ethoxy-', 'N-({2-[4-(difluoromethoxy)-3-(propan-2-yloxy)phenyl]-1,3-oxazol-4-yl}methyl)-2-ethoxybenzamide', 'MM36', 'N-((2-(4-(difluoromethoxy)-3-(propan-2-yloxy)phenyl)-1,3-oxazol-4-yl)methyl)-2-ethoxybenzamide', 'DIFAMILAST [INN]', 'DIFAMILAST [JAN]', 'Difamilast (JAN/USAN)', 'UNII-T3U32GLJ0F', 'DIFAMILAST [WHO-DD]', 'GTPL9776', 'SCHEMBL4275421', 'CHEMBL3989968', 'BDBM389126', 'GLXC-26792', 'EX-A7792', 'AKOS040748251', 'DB14987', 'USRE46792, 352', 'example 352 [WO2007058338]', 'MS-28058', 'HY-109085', 'D11314', 'N-((2-(4-(DIFLUOROMETHOXY)-3-ISOPROPOXYPHENYL)OXAZOL-4-YL)METHYL)-2-ETHOXYBENZAMIDE', 'N-[2-(4-difluoromethoxy-3-isopropoxyphenyl)oxazol-4-ylmethyl]-2-ethoxybenzamide', 'Difamilast', 'Difamilast', '937782-05-3']	446.165328	3.182230000000001	positive	mcebio	pluskal_mce_1D2_K11_id
BFPSDSIWYFKGBC-UHFFFAOYSA-N	BFPSDSIWYFKGBC	COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	chlorotrianisene	"['chlorotrianisene', '569-57-3', 'TACE', 'Chlortrianizen', 'Chlortrianisestrol', 'Chlorotrianisine', 'Chlorestrolo', 'Chlorotrianizen', 'Chlortrianisen', 'Chloortrianisestrol', 'Clorotrisin', 'Hormonisene', 'Khlortrianizen', 'Clorestrolo', 'Merbentul', 'Anisene', 'Metace', 'Rianil', 'Chlortrianisoestrolum', 'Chlortrianisene', 'Chlorotrisin', 'Tri-p-anisylchloroethylene', 'Chlortrianisenum', 'Tace-fn', 'Tris(p-methoxyphenyl)chloroethylene', 'Clorotrianiseno', 'Trianisestrol', 'Chlorotrianisenum [INN-Latin]', 'Chlorotrianisenum', 'Tace (pharmaceutical)', 'Chlorotris(p-methoxyphenyl)ethylene', 'Clorotrianiseno [INN-Spanish]', 'NSC-10108', 'Ethylene, chlorotris(p-methoxyphenyl)-', ""1,1',1''-(1-Chloro-1-ethenyl-2-ylidene)-tris(4-methoxybenzene)"", 'CTA', ""4,4',4''-(2-chloroethene-1,1,2-triyl)tris(methoxybenzene)"", ""Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris(4-methoxy)-"", 'Chlorotrianisene (INN)', '1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene', 'MLS000028625', 'CHEBI:3641', 'Clorotrianisene', 'DTXSID1021299', 'Triagen', 'NCGC00016511-02', 'CAS-569-57-3', 'SMR000058658', '1-[2-chloro-1,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene', '6V5034L121', ""1,1',1''-(2-chloroethene-1,1,2-triyl)tris[4-(methyloxy)benzene]"", 'Clorotrianisene [DCIT]', 'CHLOROTRIANISENE [INN]', 'DTXCID801299', ""Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris(4-methoxy-"", ""Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy-"", 'CCRIS 4769', 'HSDB 3302', 'SR-01000721940', 'EINECS 209-318-6', 'TACE (TN)', 'BRN 1891845', 'Chlorotrianisene [Nonsteroidal oestrogens]', 'Chlorotrianisene [USP:INN:BAN]', 'Prestwick_22', 'UNII-6V5034L121', 'Spectrum_000136', ""1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)"", 'Chlorotrianisene, ~95%', 'Opera_ID_1728', 'Prestwick0_000757', 'Prestwick1_000757', 'Prestwick2_000757', 'Prestwick3_000757', 'Spectrum2_000704', 'Spectrum3_000343', 'Spectrum4_000954', 'Spectrum5_000711', 'SCHEMBL8225', 'BSPBio_000774', 'BSPBio_002005', 'CHLOROTRIANISENE [MI]', 'KBioGR_001568', 'KBioSS_000596', '4-06-00-07650 (Beilstein Handbook Reference)', 'MLS002415722', 'SPECTRUM1500181', 'SPBio_000887', 'SPBio_002713', 'CHLOROTRIANISENE [HSDB]', 'BPBio1_000852', 'GTPL7146', 'CHLOROTRIANISENE [VANDF]', 'CHEMBL1200761', 'CHLOROTRIANISENE [MART.]', 'KBio2_000596', 'KBio2_003164', 'KBio2_005732', 'KBio3_001225', 'CHLOROTRIANISENE [WHO-DD]', 'BFPSDSIWYFKGBC-UHFFFAOYSA-N', 'HMS1570G16', 'HMS1920K17', 'HMS2091C20', 'HMS2097G16', 'HMS2230L03', 'HMS3371E11', 'HMS3714G16', 'AMY40000', 'BCP13708', 'HY-B2158', 'NSC10108', 'Tox21_110466', 'Tox21_202361', 'Tox21_302897', ""Benzene, 1,1',1'-(1-chloro-1-ethenyl-2-ylidene)tris(4-methoxy)-"", 'CCG-40079', 's4629', 'CHLOROTRIANISENE [ORANGE BOOK]', 'WLN: 1OR DYGUYR DO1&R DO1', 'AKOS015960863', 'Tox21_110466_1', 'DB00269', 'NCGC00016511-01', 'NCGC00016511-03', 'NCGC00016511-04', 'NCGC00016511-05', 'NCGC00016511-06', 'NCGC00016511-08', 'NCGC00091333-01', 'NCGC00091333-02', 'NCGC00091333-03', 'NCGC00256381-01', 'NCGC00259910-01', 'AC-12512', 'BS-17089', 'SBI-0051309.P003', 'AB00051941', 'CS-0020308', 'FT-0632409', 'NS00001052', 'C75668', 'D00269', 'A899783', 'Q5103213', 'SR-01000721940-2', 'SR-01000721940-3', ""1,1',1''(1-Chloro-1-ethenyl-2-ylidene)tris[4-methoxybenzene]"", '1-[2-Chloro-1,2-bis(4-methoxyphenyl)vinyl]-4-methoxybenzene #', ""Benzene,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy-"", 'DB-052990', 'A16446', 'chlorotrianisene', 'Chlorotrianisene', '569-57-3']"	380.117922	4.316440000000004	missing	mcebio	pluskal_mce_1D2_K12_id
SGAWOGXMMPSZPB-UHFFFAOYSA-N	SGAWOGXMMPSZPB	CC1=C(C=O)C(C)(C)CC=C1	CC1=C(C=O)C(C)(C)CC=C1	Safranal	['Safranal', '116-26-7', '2,3-Dihydro-2,2,6-trimethylbenzaldehyde', '2,6,6-trimethylcyclohexa-1,3-dienecarbaldehyde', '1,3-CYCLOHEXADIENE-1-CARBOXALDEHYDE, 2,6,6-TRIMETHYL-', '2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde', 'Dehydro-beta-cyclocitral', '2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde', '(2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal', 'FEMA No. 3389', '2,6,6-Trimethyl-1,3-cyclohexadienal', '2,6,6-Trimethylcyclohexa-1,3-dienyl methanal', '1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene', 'DTXSID7049398', 'CHEBI:53169', '4393FR07EA', 'MFCD00209531', 'EINECS 204-133-7', 'UNII-4393FR07EA', 'Dehydro-b-cyclocitral', 'Safranal (>80%)', 'SAFRANAL [MI]', 'Safranal (>80per cent)', 'SCHEMBL23561', 'Safranal, >=90%, stabilized', 'CHEMBL3183495', 'DTXCID4029357', 'FEMA 3389', 'GTPL13283', 'SGAWOGXMMPSZPB-UHFFFAOYSA-', 'DEHYDRO-.BETA.-CYCLOCITRAL', 'HY-N7560', 'Tox21_202723', 'AKOS022504707', 'NCGC00260271-01', 'AS-75889', 'CAS-116-26-7', 'SY317420', 'DB-019750', 'CS-0133689', 'NS00012258', '1-Formyl-2,6,6-trimethyl-1,3-cyclohexadiene', 'C17062', 'D78038', 'EN300-781042', 'A803586', 'Q424919', '2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde', 'J-003414', '2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde #', '2,6,6-Trimethyl-1,3-cyclohexadienecarboxaldehyde, 9CI', 'Z1255446334', '2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL METHANAL [FHFI]', 'InChI=1/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3', '1,3-Cyclohexadiene-1-carboxaldehyde,2,6,6-trimethyl-', 'FT-0631664', 'Safranal', 'Safranal', '116-26-7']	150.104465	2.4879000000000007	missing	mcebio	pluskal_mce_1D2_K12_id
REZGGXNDEMKIQB-UHFFFAOYSA-N	REZGGXNDEMKIQB	CCCOc1ccccc1-c1nc(=O)c2n[nH][nH]c-2n1	CCCOc1ccccc1-c1nc(=O)c2n[nH][nH]c-2n1	37762-06-4	['37762-06-4', 'Zaprinast', 'M&B 22948', '2-(o-Propoxyphenyl)-8-azapurin-6-one', 'Tocris-0947', 'NSC-757885', 'GXT25D5DS0', 'M&B-22948', 'DTXSID8045224', '5-(2-Propoxyphenyl)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7(4H)-one', '1,4-Dihydro-5-(2-propoxyphenyl)-7H-1,2,3-triazolo(4,5-d)pyrimidin-7-one', 'NCGC00016105-03', 'CAS-37762-06-4', '1110670-37-5', '5-(2-propoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-ol', 'DTXCID6025224', 'Zaprinastum', '5-(2-propoxyphenyl)-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one', 'Zaprinastum [INN-Latin]', 'M&B 22,948', 'M and B 22948', '8-Aza-2-(2-propoxyphenyl)-6-purinone', 'Zaprinast [INN:BAN]', 'SR-01000075536', 'EINECS 253-655-1', '2-o-Propoxyphenyl-8-azapurine-6-one', 'UNII-GXT25D5DS0', '2-(2-Propoxyphenyl)-8-aza-6-purinone', 'Zaprinast, solid', '1,4-Dihydro-5-(2-propoxyphenyl)-7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one', 'Prestwick_655', '2-o-Propoxyphenyl-8-azapurin-6-on', 'MFCD00214073', 'Spectrum_001265', '2-(2-Propyloxyphenyl)-8-azapurin-6-one', 'ZAPRINAST [INN]', 'Prestwick0_000335', 'Prestwick1_000335', 'Prestwick2_000335', 'Prestwick3_000335', 'Spectrum2_001447', 'Spectrum3_000933', 'Spectrum4_001032', 'Spectrum5_001023', 'Lopac-Z-0878', '3,6-Dihydro-5-(o-propoxyphenyl)-7H-v-triazolo(4,5-d)pyrimidin-7-one', 'ZAPRINAST [MART.]', '1,4-Dihydro-5-(2-propoxyphenyl)-7H-1,2,3-triazolo[4,5-d]pyrimidine-7-one', '3,6-Dihydro-5-(2-propoxyphenyl)-7H-(1,2,3)truaziki(4,5-d)pyrimidin-7-on', 'Lopac0_001240', 'SCHEMBL50328', 'BSPBio_000369', 'BSPBio_001348', 'KBioGR_001583', 'KBioSS_001745', 'MLS000859963', 'CHEMBL28079', 'DivK1c_000584', 'SPECTRUM1501199', 'SPBio_001313', 'SPBio_002290', 'Zaprinast (M B 22948)', 'BPBio1_000407', 'GTPL2919', 'SCHEMBL6913739', 'BCBcMAP01_000103', 'BDBM14363', 'CHEBI:92215', 'HMS501N06', 'KBio1_000584', 'KBio2_001745', 'KBio2_004313', 'KBio2_006881', 'KBio3_001966', '6-CHLORO-3-INDOLYLACETATE', 'NINDS_000584', 'HMS1569C11', 'HMS1791D10', 'HMS1921P15', 'HMS1989D10', 'HMS2090L04', 'HMS2096C11', 'HMS2235N23', 'HMS3263H22', 'HMS3267G07', 'HMS3370J04', 'HMS3402D10', 'HMS3411J20', 'HMS3675J20', 'HMS3713C11', 'Pharmakon1600-01501199', 'HY-B1816', 'Tox21_110306', 'Tox21_501240', '6,7-Dihydro-5-(2-propoxyphenyl)-1H-triazolo(4,5-d)pyrimidin-7-on', 'CCG-39177', 'NSC757885', '1,4-Dihydro-5-(2-propoxyphenyl)-1,2,3-triazolo(4,5-d)pyrimidin-7-one', '3,6-dihydro-5-(2-propoxyphenyl)-7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one', '6,7-Dihydro-5-(2-propoxyphenyl)-1H-triazolo(4,5-d)pyrimidin-7-on [IUPAC]', 'AKOS024458708', 'Tox21_110306_1', '2-(2-propoxyphenyl)-8-azahypoxanthine', 'CCG-205314', 'CCG-220335', 'CCG-222544', 'LP01240', 'NSC 757885', 'SDCCGSBI-0051207.P004', '7H-1,2,3-Triazolo(4,5-d)pyrimidin-7-one, 1,4-dihydro-5-(2-propoxyphenyl)-', 'IDI1_000584', 'SMP1_000321', 'NCGC00016105-01', 'NCGC00016105-02', 'NCGC00016105-04', 'NCGC00016105-05', 'NCGC00016105-08', 'NCGC00024894-01', 'NCGC00024894-02', 'NCGC00024894-03', 'NCGC00024894-04', 'NCGC00024894-08', 'NCGC00094481-01', 'NCGC00094481-02', 'NCGC00261925-01', 'MS-23838', 'SMR000326822', 'SBI-0051207.P002', 'CS-0013862', 'EU-0101240', 'FT-0675894', 'Z 0878', 'AB00052245_02', 'SR-01000597480', 'Q6592076', 'SR-01000075536-1', 'SR-01000075536-4', 'SR-01000075536-5', 'SR-01000597480-1', 'BRD-K12516989-001-01-9', 'BRD-K16542329-001-05-1', 'BRD-K16542329-001-08-5', '5-(2-propoxyphenyl)-2,3-dihydrotriazolo[4,5-e]pyrimidin-7-one', '5-(2-propoxyphenyl)-3,6-dihydrotriazolo[4,5-d]pyrimidin-7-one', '5-(2-Propoxy-phenyl)-3,6-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', '5-(2-propoxyphenyl)-2H,3H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', '3-(2-propoxyphenyl)-2,4,7,8,9-pentazabicyclo[4.3.0]nona-1,3,6-trien-5-one', '7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 2,3-dihydro-5-(2-propoxyphenyl)-', '7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one,2,3-dihydro-5-(2-propoxyphenyl)-', '37762-06-4', 'Zaprinast', '37762-06-4']	271.106925	1.1260399999999997	both	mcebio	pluskal_mce_1D2_K12_id
OYVAGSVQBOHSSS-NHOVFDEISA-O	OYVAGSVQBOHSSS	Cc1c(C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc2nc(-c3nc(C(=O)NCCC[S+](C)C)cs3)cs2)C(C)O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(N)=O)C2O)c2cnc[nH]2)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1N	Cc1c(C(=O)N[C@H](C(=O)N[C@@H](C)[C@H](O)[C@@H](C)C(=O)N[C@@H](C(=O)NCCc2nc(-c3nc(C(=O)NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(N)=O)NC[C@@H](N)C(N)=O)nc1N	bleomycin a2	['bleomycin a2', 'Bleomycin sulfate', 'NCGC00346501-07', 'AB01274772-01', 'AB01274772_02', '9041-93-4', 'Bleomycin (sulfate)', 'Blenoxane', 'EX-A1960', 's1214', 'AKOS025402121', 'AC-5259', 'CCG-264864', 'HY-17565', 'SW222226-1', 'bleomycin a2', 'Bleomycin (sulfate)', '9041-93-4']	1414.518432	-8.792470000000016	missing	mcebio	pluskal_mce_1D2_K12_id
ZMJBCEIHNOWCMC-UHFFFAOYSA-O	ZMJBCEIHNOWCMC	C[n+]1cccc2c(N)cccc21	C[n+]1cccc2c(N)cccc21	5-amino-1-methylquinolinium	['5-amino-1-methylquinolinium', 'SCHEMBL6403148', 'CHEMBL4116828', 'ZMJBCEIHNOWCMC-UHFFFAOYSA-O', 'STL196667', 'AKOS025269993', '5-AMINO-1-METHYLQUINOLIN-1-IUM', '685079-15-6', '42464-96-0', 'NNMTi', '5-AMINO-1-METHYLQUINOLIN-1-IUM IODIDE', '5-amino-1-methylquinolinium iodide', '5-Amino-1-methylquinolin-1-iumiodide', '5-Amino-1-methyl-1-quinolinium Iodide', 'CHEMBL4088008', 'SCHEMBL21814312', 'AKOS015953375', '1-methylquinolin-1-ium-5-amine;iodide', 'BS-49094', 'SY275924', 'HY-131042', 'CS-0121050', 'E71261', '5-amino-1-methylquinolinium', 'NNMTi', '42464-96-0']	159.091675	0.4374699999999997	positive	mcebio	pluskal_mce_1D2_K12_id
XCKMDTYMOHXUHG-UHFFFAOYSA-N	XCKMDTYMOHXUHG	COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1	COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1	DiosMetin 7-O-beta-D-Glucuronide	['DiosMetin 7-O-beta-D-Glucuronide', '3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid', 'Hesperetin 7-O-b-D-Glucuronide', '35110-20-4', 'Diosmetin 7-O-beta-D-glucuronopyranoside', '1237479-09-2', '7-O-b-D-Glucuronopyranoside', 'Diosmin metabolite-glucuronide', 'CHEBI:172703', 'Flavone base + 3O, 1MeO, O-HexA', '3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid', 'DiosMetin 7-O-b-D-Glucuronide', 'DiosMetin 7-O-β-D-Glucuronide', 'DiosMetin 7-O-beta-D-Glucuronide', 'DiosMetin 7-O-β-D-Glucuronide', '35110-20-4']	476.095476	-1.6073899999999992	negative	mcebio	pluskal_mce_1D2_K12_id
FQYQMFCIJNWDQZ-CYDGBPFRSA-N	FQYQMFCIJNWDQZ	CCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O	CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O	H-ILE-PRO-PRO-OH	['H-ILE-PRO-PRO-OH', '26001-32-1', 'isoleucyl-prolyl-proline', 'l-isoleucyl-l-prolyl-l-proline', 'CHEMBL190994', '(2S)-1-[(2S)-1-[(2S,3S)-2-AMINO-3-METHYLPENTANOYL]PYRROLIDINE-2-CARBONYL]PYRROLIDINE-2-CARBOXYLIC ACID', 'isoleucine-proline-proline', 'L-Proline, L-isoleucyl-L-prolyl-', 'SCHEMBL1646849', 'L-Proline,L-isoleucyl-L-prolyl-', 'CHEBI:158716', 'BDBM50169149', 'MFCD08458621', 'HY-114424', 'CS-0085280', '(S)-1-((S)-1-((2S,3S)-2-Amino-3-methylpentanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid', '(S)-1-[(S)-1-((2S,3S)-2-Amino-3-methyl-pentanoyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carboxylic acid', 'Ile-Pro-Pro', 'IPP-OH', 'L-Ile-L-Pro-L-Pro-OH', '1208862-61-6', 'H-Ile-Pro-Pro-OH (hydrochloride)', '(2S)-1-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride', 'HY-114424A', 'MS-25739', 'CS-0129355', 'H-ILE-PRO-PRO-OH', 'H-Ile-Pro-Pro-OH (hydrochloride)', '1208862-61-6']	325.200156	0.4264000000000014	missing	mcebio	pluskal_mce_1D2_K12_id
HHJIZLMOCIYWJF-HNNXBMFYSA-N	HHJIZLMOCIYWJF	CNC(=O)c1cc(F)c(-c2c(CC3CCCN(C(=O)OC)C3)n3ccc(C)cc3n2)c(F)c1	CNC(=O)c1cc(F)c(-c2c(C[C@@H]3CCCN(C(=O)OC)C3)n3ccc(C)cc3n2)c(F)c1	P2X3 antagonist 34	['P2X3 antagonist 34', '2417288-67-4', 'CHEMBL5207245', 'SCHEMBL19599628', 'BDBM50592849', 'AKOS040732614', 'MS-28322', 'HY-135976', 'CS-0119082', 'G17485', 'methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate', 'P2X3 antagonist 34', 'P2X3 antagonist 34', '2417288-67-4']	456.197297	3.210060000000002	positive	mcebio	pluskal_mce_1D2_K12_id
NRYNTARIOIRWAB-JPDRSCFKSA-N	NRYNTARIOIRWAB	CC1(C(O)CO)C=C2CCC3C(C)(CO)CC(O)CC3(C)C2CC1	C[C@@]1(CO)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12	Kirenol	['Kirenol', '52659-56-0', 'Kirenol 100 microg/mL in Acetonitrile', '(1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol', '(R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol', 'CHEMBL1089731', 'SCHEMBL19051009', 'CHEBI:192213', 'HY-N0559', 'BDBM50465842', 'MFCD00210519', 's9297', 'AKOS025311590', 'CCG-267903', 'AC-34582', 'AS-55945', 'CS-0009086', 'K0059', 'A870938', 'Q-100596', '(R)-1-((2S,4aS,4bS,6S,8R,8aS)-6-Hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol', 'Kirel', 'Kirenol', 'Kirenol', '52659-56-0']	338.24571	2.2519	negative	mcebio	pluskal_mce_1D2_K12_id
VKVJIWVUYNTBEZ-UHFFFAOYSA-N	VKVJIWVUYNTBEZ	O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1	O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1	1,3-bis(3,5-dichlorophenyl)urea	"['1,3-bis(3,5-dichlorophenyl)urea', '73439-19-7', ""N,N'-Bis(3,5-dichlorophenyl)urea"", 'COH-SR4', 'SR4', 'C13H8Cl4N2O', 'bis-(3,5-dichlorophenyl)-urea', 'CHEMBL4450516', 'SCHEMBL15786287', ""N,N'-bis-(3,5-dichlorophenyl)urea"", 'STL481740', 'AKOS003538010', 'MS-25406', 'HY-124822', 'CS-0087812', 'EN300-35574', 'E74722', 'Z359378178', 'COH-SR4 (Mitochondria uncoupler SR4)', '1,3-bis(3,5-dichlorophenyl)urea', 'COH-SR4', '73439-19-7']"	347.939074	5.182980000000001	negative	mcebio	pluskal_mce_1D2_K12_id
HXWLKAXCQLXHML-WGOZWDAUSA-N	HXWLKAXCQLXHML	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12	23-hydroxybetulinic acid	['23-hydroxybetulinic acid', '85999-40-2', 'Anemosapogenin', 'CHEBI:69580', '23-Hydroxybetulinicacid', '23-hydroxy betulic acid', '3,23-dihydroxy-20(29)-lupen-28-oic acid', 'CHEMBL251308', '23-Hydroxybetulinic Acid, 25', 'BDBM23209', 'HXWLKAXCQLXHML-WGOZWDAUSA-N', 'HY-N0566', 's9009', 'AKOS032944876', 'CCG-269469', 'CS-5686', 'AC-35126', 'MS-28759', '23-Hydroxybetulinic acid, >=98% (HPLC)', 'H1742', 'F16085', 'Q27137923', '(1R,2R,5S,8R,9R,10R,13R,14R,17S,18R,19R)-17-hydroxy-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid', 'MFCD28126999', '23-hydroxybetulinic acid', '23-Hydroxybetulinic acid', '85999-40-2']	472.35526	6.0619000000000085	missing	mcebio	pluskal_mce_1D2_K13_id
GHALECSGOJQOHW-UHFFFAOYSA-N	GHALECSGOJQOHW	O=c1ccc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)[nH]1	O=c1ccc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)[nH]1	3,4-Dehydro Cilostazol	['3,4-Dehydro Cilostazol', '73963-62-9', '3,4-Dehydrocilostazol', 'opc-13015', 'OPC 13015', 'UNII-5M77W4SPE0', '6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1H-quinolin-2-one', '5M77W4SPE0', '2(1H)-Quinolinone, 6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-', '3,4-Dehydrocilostazol (6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-1H-quinolin-2-one)', '6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-2(1H)-quinolinone; 3,4-Dehydrocilostazol; OPC 13015; Cilostazol Related Compound B', 'Cilostazol Impurity I', 'SCHEMBL5811108', 'DTXSID60224705', 'GHALECSGOJQOHW-UHFFFAOYSA-N', 'BCP16257', '6-[4-(1-CYCLOHEXYL-1H-TETRAZOL-5-YL) BUTOXY]-2(1H)-QUINOLINONE', 'AKOS027381697', 'MS-25887', 'DB-049958', 'HY-135910', 'CS-0116250', 'G13446', 'Q27262551', '6-[4-(1-cyclohexyl-1h-tetrazol-5-yl)-butoxy]-2(1h)-quinolinone', 'FT-0665602', '3,4-Dehydro Cilostazol', '3,4-Dehydro Cilostazol', '73963-62-9']	367.200825	3.3758500000000016	both	mcebio	pluskal_mce_1D2_K13_id
DWYRIWUZIJHQKQ-SANMLTNESA-N	DWYRIWUZIJHQKQ	Cn1cc(-c2cn3ncnc(N4CCN(c5ncc(C(C)(N)c6ccc(F)cc6)cn5)CC4)c3c2)cn1	Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c3c2)cn1	Avapritinib	['Avapritinib', 'BLU-285', '1703793-34-3', 'Ayvakit', 'Ayvakyt', 'BLU285', 'Avapritinib [INN]', '(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine', '513P80B4YJ', 'BLU-285 (Avapritinib)', 'UNII-513P80B4YJ', '(S)-1-(4-Fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl)pyrimidin-5-yl)ethan-1-amine', 'C-366', '70C366', 'X720776', 'X-720776', '(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine', '(1S)-1-(4-Fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo(2,1-f)(1,2,4)triazin-4-yl)-1-piperazinyl)-5-pyrimidinyl)ethanamine', '(1S)-1-(4-fluorophenyl)-1-(2-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl}pyrimidin-5-yl)ethan-1-amine', '(S)-1-(4-FLUOROPHENYL)-1-(2-(4-(6-(1-METHYL-1H-PYRAZOL-4-YL)PYRROLO(2,1-F)(1,2,4)TRIAZIN-4-YL)PIPERAZIN-YL)PYRIMIDIN-5-YL)ETHAN-1-AMINE', 'avapritinibum', 'MFCD31544325', '(1S)-1-(4-FLUOROPHENYL)-1-(2-(4-(6-(1-METHYL-1H-PYRAZOL-4-YL)PYRROLO(2,1-F)(1,2,4)TRIAZIN-4-YL)PIPERAZIN-1-YL)PYRIMIDIN-5-YL)ETHAN-1-AMINE', '(1S)-1-(4-fluorophenyl)-1-(2-{4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl}pyrimidin-5-yl)ethanamine', '9JI', 'Ayvakit (TN)', 'AVAPRITINIB [MI]', 'Avapritinib (USAN/INN)', 'AVAPRITINIB [USAN]', 'Avapritinib (BLU-285)', 'AVAPRITINIB [WHO-DD]', 'CHEMBL4204794', 'SCHEMBL16652297', 'GTPL10368', 'AVAPRITINIB [ORANGE BOOK]', 'BLU 285', 'BDBM469269', 'DTXSID301027935', 'AMY16753', 'EX-A1366', 'US10807985, Compound 44', 'CS3007', 'NSC801082', 's8553', 'AKOS037648993', 'CCG-269677', 'CS-7577', 'DB15233', 'NSC-801082', 'AC-31598', 'BB166456', 'BS-16206', 'HY-101561', 'D11279', 'EN300-25382569', 'PDGFR alpha/KIT Mutant-specific Inhibitor BLU-285', 'Q29213676', '(S)-1-(4-fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl)pyrimidin-5-yl)ethanamine', '(S)-1-(4-fluorophenyl)-1-(2-(4-(6-(1-methyl-1Hpyrazol-4-yl)pyrrolo(2,1-f)(1,2,4)triazin-4-yl)piperazin-yl)pyrimidin-5-yl)ethan-1-amine', '5-PYRIMIDINEMETHANAMINE, .ALPHA.-(4-FLUOROPHENYL)-.ALPHA.-METHYL-2-(4-(6-(1-METHYL-1H-PYRAZOL-4-YL)PYRROLO(2,1-F)(1,2,4)TRIAZIN-4-YL)-1-PIPERAZINYL)-, (.ALPHA.S)-', '5-PYRIMIDINEMETHANAMINE, alpha-(4-FLUOROPHENYL)-alpha-METHYL-2-(4-(6-(1-METHYL-1H-PYRAZOL-4-YL)PYRROLO(2,1-F)(1,2,4)TRIAZIN-4-YL)-1-PIPERAZINYL)-, (alphaS)-', 'Avapritinib', 'Avapritinib', '1703793-34-3']	498.240419	1.1428300000000011	positive	mcebio	pluskal_mce_1D2_K13_id
YDTCRGKEOJGNHD-SFHVURJKSA-N	YDTCRGKEOJGNHD	COc1c(Cl)cc(-c2cn3ccc(N4CCC(NCc5ccncc5)C4)cc3n2)c(OC)c1	COc1c(Cl)cc(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)c(OC)c1	OTS186935	['OTS186935', 'OTS186935 (hydrochloride)', '2093400-18-9', '(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine', '(S)-1-(2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl)-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine', 'CHEMBL4579951', 'SCHEMBL20445946', 'AKOS040733944', 'HY-122181', 'CS-0082468', 'OTS186935', 'OTS186935 (hydrochloride)', None]	463.177503	2.4810300000000005	positive	mcebio	pluskal_mce_1D2_K13_id
YOHYSYJDKVYCJI-UHFFFAOYSA-N	YOHYSYJDKVYCJI	O=C(Nc1cccc(Nc2ncnc(Nc3cccc(C(F)(F)F)c3)c2)c1)C1CC1	O=C(Nc1cccc(Nc2ncnc(Nc3cccc(C(F)(F)F)c3)c2)c1)C1CC1	EGFR Inhibitor	['EGFR Inhibitor', '879127-07-8', 'EGFR-IN-12', 'N-(3-((6-((3-(Trifluoromethyl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)cyclopropanecarboxamide', 'EGFR Inhibitor 324674', 'CHEMBL387187', 'N-[3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide', 'CyclopropanecarboxaMide, N-[3-[[6-[[3-(trifluoroMethyl)phenyl]aMino]-4-pyriMidinyl]aMino]phenyl]-', 'N-[3-[[6-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide', 'EGFR?Inhibitor', 'K00598a', 'N-{3-[(6-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}cyclopropanecarboxamide', 'YUN27078', 'EGFR', 'Cyclopropanecarboxylic acid-(3-(6-(3-trifluoromethyl-phenylamino)-pyrimidin-4-ylamino)-phenyl)-amide', 'SCHEMBL242230', 'GTPL5963', 'EGFR inhibitor(YUN27078)?', 'DTXSID40429554', 'YOHYSYJDKVYCJI-UHFFFAOYSA-N', 'HMS3229E03', 'BCP32602', 'EX-A4013', 'BDBM50200394', 'MFCD13191284', 'AKOS037515644', 'CCG-206749', 'EGFR Inhibitor [879127-07-8]', 'NCGC00167954-01', 'NCGC00167954-03', 'HY-17499', 'MS-27145', 'EGFR Inhibitor - CAS 879127-07-8', 'CS-0009241', 'D81537', 'Q27077159', 'N-(3-(6-(3-(trifluoromethyl)phenylamino)pyrimidin-4-ylamino)phenyl)cyclopropanecarboxamide', 'N-3-6-3-trifluoromethyl)phenylamino)pyrimidin-4-ylamino)phenyl)cyclopropanecarboxamide', '7PL', 'Cyclopropanecarboxylic acid (3-(6-(3-trifluoromethyl-phenylamino)-pyrimidin-4-ylamino)-phenyl)-amide', 'EGFR inhibitor(YUN27078)', '4-[3-(Trifluoromethyl)anilino]-6-[3-(cyclopropylcarbonylamino)anilino]pyrimidine', 'CyclopropanecarboxaMide,N-[3-[[6-[[3-(trifluoroMethyl)phenyl]aMino]-4-pyriMidinyl]aMino]phenyl]-', 'EGFR Inhibitor', 'EGFR-IN-12', '879127-07-8']	413.146345	3.3733400000000024	both	mcebio	pluskal_mce_1D2_K13_id
VABYUUZNAVQNPG-BQYQJAHWSA-N	VABYUUZNAVQNPG	COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC	COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC	Piperlongumine	['Piperlongumine', 'Piplartine', '20069-09-4', 'UNII-SGD66V4SVJ', '(E)-1-(3-(3,4,5-trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one', 'SGD66V4SVJ', 'CHEBI:8241', '2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-', 'MFCD00075706', '1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one', '1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one', '2(1H)-Pyridinone, 5,6-dihydro-1-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-, (E)-', 'BRD2293', 'Piplartin', 'BRD-2293', '(E)-1-[3-(3,4,5-Trimethoxyphenyl)acryloyl]-5,6-dihydropyridin-2(1H)-one', '5,6-Dihydro-1-(1-oxo-3-[3,4,5-trimethoxyphenyl]-trans-2-propenyl)-2[1H]-pyridinone', '5,6-Dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-trans-2-propenyl]-2(1H)-pyridinone', 'Piplartine;PPLGM', 'Prestwick_399', 'PPLGM', 'FERROUSFLUOBORATE', 'ST079382', 'Prestwick2_000604', 'Prestwick3_000604', 'Piperlongumine; Piplartine', 'PIPERLONGUMINE [MI]', '5,6-Dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-pyridinone', 'BSPBio_000508', 'PIPERLONGUMINE [INCI]', 'MLS002153903', 'SCHEMBL173092', 'SPECTRUM1505135', 'BPBio1_000560', 'CHEMBL465843', 'SCHEMBL2465593', '1-[3-(3,4,5-Trimethoxy-phenyl)-acryloyl]-5,6-dihydro-1H-pyridin-2-one', 'ACon1_001541', 'CHEBI:92424', 'DTXSID801029762', 'HMS1569J10', 'HMS2096J10', 'HMS2234K24', 'Piperlongumine, >=97% (HPLC)', 'BCP13030', 'EX-A2925', 'HY-N2329', 'BDBM50462013', 'NSC794671', 's7551', 'AKOS024284776', 'CCG-214375', 'NSC-794671', 'NCGC00096028-01', 'NCGC00096028-02', 'NCGC00096028-03', 'NCGC00096028-04', 'NCGC00096028-06', 'NCGC00096028-14', 'AC-32683', 'AS-74140', 'BP-25401', 'LS-14579', 'SMR001233252', 'CS-0021113', 'P2361', 'EN300-7424497', 'A920539', 'SR-01000841248', 'A1-00162', 'J-012992', 'N-(3,4,5-Trimethoxycinnamoyl)-D3-piperidin-2-one', 'Q7197361', 'SR-01000841248-2', 'BRD-K24132293-001-05-3', 'BRD-K24132293-001-09-5', 'BRD-K24132293-001-16-0', '5,6-Dihydro-1-(3,4,5-trimethoxycinnamoyl)-2(1H)-pyridinone', '1-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinone', '1-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinone #', '1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one', '5,6-Dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone, 9CI', '5,6-dihydro-1-[1-oxo-3-(3,4,5-triMethoxyphenyl)-allyl]-2(1H)-pyridinone', 'Prop-2-en-1-one, 3-(3,4,5-trimethoxyphenyl)-1-(2,3-dihydropyridin-6(1H)-one-1-yl)-', '2(1H)-PYRIDINONE, 5,6-DIHYDRO-1-(1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2- PROPENYL)-, (E)-', 'Piperlongumin', 'A14124', '(2E)-1-(1,2,5,6-Tetrahydro-2-oxopyridine-1-yl)-3-(3,4,5-trimethoxyphenyl)-2-propene-1-one', 'Piperlongumine', 'Piperlongumine', '20069-09-4']	317.126323	0.59876	positive	mcebio	pluskal_mce_1D2_K13_id
AFOKREIUUQFDNW-UHFFFAOYSA-N	AFOKREIUUQFDNW	O=C(NC(=S)Nc1ncc(Cl)cc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1	O=C(NC(=S)Nc1ncc(Cl)cc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1	838810-96-1	['838810-96-1', 'MAC-545496', 'N-((5-Chloropyridin-2-yl)carbamothioyl)-3-nitro-4-(piperidin-1-yl)benzamide', 'N-[(5-chloropyridin-2-yl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide', 'N-[(5-chloropyridin-2-yl)carbamothioyl]-3-nitro-4-(piperidin-1-yl)benzamide', 'BCP33264', 'EX-A4014', 'MFCD05848166', 's6771', 'STK398882', 'AKOS000470978', 'MAC-545496?', 'AC-36449', 'MS-27359', 'HY-130613', 'CS-0109477', 'MAC 545496; MAC545496', 'D81411', '3-(5-chloropyridin-2-yl)-1-[3-nitro-4-(piperidin-1-yl)benzoyl]thiourea', '1-(5-CHLOROPYRIDIN-2-YL)-3-[3-NITRO-4-(PIPERIDIN-1-YL)BENZOYL]THIOUREA', '838810-96-1', 'MAC-545496', '838810-96-1']	419.081888	2.5637600000000003	positive	mcebio	pluskal_mce_1D2_K13_id
DPUOLQHDNGRHBS-KTKRTIGZSA-N	DPUOLQHDNGRHBS	CCCCCCCCC=CCCCCCCCCCCCC(=O)O	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	ERUCIC ACID	['ERUCIC ACID', '(Z)-Docos-13-enoic acid', '112-86-7', 'cis-13-Docosenoic acid', '13-Docosenoic acid, (Z)-', '13-cis-Docosenoic acid', 'Hystrene 2290', '13Z-docosenoic acid', '13-Docosenoic acid, (13Z)-', 'Prifrac 2990', 'cis-erucic acid', 'Z-13-Docosenoic acid', '13-Docosenoic acid', '(Z)-13-Docosenoic acid', 'delta13-cis-Docosenoic acid', 'delta13:14-Docosenoic acid', '(13Z)-13-Docosenoic acid', 'Erucasaeure', 'CHEBI:28792', 'cis-eruic acid', 'HSDB 5015', '(13Z)-Docosenoic acid', 'NSC 6814', 'EINECS 204-011-3', 'C22:1n-9', '(13Z)-docos-13-enoic acid', '.delta.13-cis-Docosenoic acid', 'Erucic acid, 85%', 'UNII-075441GMF2', 'docos-13c-enoic acid', 'AI3-18180', '22:1omega9', 'NSC-6814', '13(Z)-Docosenoic Acid', 'MFCD00063188', 'NOURACID RE 07', '075441GMF2', 'JARIC 22:1', 'cis-Delta(13)-docosenoic acid', 'DTXSID8026931', 'FA 22:1', '13-Docosenoic acid, (13Z)-, dimer', '(Z)-13-docosenoate', '22:1(N-9)', '63541-50-4', '1072-39-5', 'docosensaure', 'erucasaure', 'NSC6814', '13-docosenoate', '13-Docosensaure', 'C22-fatty acid', 'cis-13-Docosenoate', 'Edenor C 22 Eruca', 'Docosensaure, 13-cic', 'Edenor U 122', 'Prifac 2990', 'Cis 13-docosaenoic Acid', 'Erucic acid, >=99%', 'delta 13-cis-Docosenoate', 'delta.13-cis-Docosenoate', 'Cis-docos-13-enoic Acid', 'ERUCIC ACID [MI]', '(Z)-Docos-13-enoicacid', '(13Z)-13-Docosenoate', 'ERUCIC ACID [HSDB]', 'ERUCIC ACID [INCI]', 'SCHEMBL5987', '13-Docosenoic acid, (Z)', 'C22:1,n-9 cis', 'delta 13-cis-Docosenoic acid', 'delta.13-cis-Docosenoic acid', 'Docosenoic acid, 13-(Z)-', 'Fatty Acid 22:1 n-9 cis', 'Fatty Acid cis 22:1 n-9', 'DTXCID706931', 'CHEMBL1173380', 'Erucic acid, analytical standard', 'HY-N7109A', '(13Z)-13-Docosenoic acid #', '13-DOCOSENsaure (ALTSTOFF)', 'HMS3649F15', 'HY-N7109', '13-DOCOSENSAEURE (ALTSTOFF)', 'Tox21_200242', 'BDBM50463967', 'LMFA01030089', 'AKOS015961814', 'DELTA 13:14-DOCOSENOIC ACID', 'Erucic acid, >=99% (capillary GC)', 'Erucic acid, technical, ~90% (GC)', '13-docosenoic acid (ACD/Name 4.0)', 'CCG-267904', 'DELTA(13)-CIS-DOCOSENOIC ACID', 'NCGC00166073-01', 'NCGC00166073-02', 'NCGC00166073-04', 'NCGC00257796-01', 'CAS-112-86-7', 'FA(22:1(13Z))', '22:1 n-9', 'CS-0014094', 'CS-0203830', 'D0965', 'NS00005003', 'S5383', 'C08316', 'F17010', 'Q413531', 'SR-01000946653', 'ERUCIC ACID (CONSTITUENT OF BORAGE SEED OIL)', 'SR-01000946653-1', 'W-108635', '084C86E4-C0FF-45E5-9F1D-09913C9193BE', 'Erucic acid, 80%', 'ERUCIC ACID', 'Erucic acid', '112-86-7']	338.318481	7.668900000000008	missing	mcebio	pluskal_mce_1D2_K13_id
YHWNASRGLKJRJJ-KRWDZBQOSA-N	YHWNASRGLKJRJJ	CC(C)=CCc1c(O)c2c(cc1O)OC(c1ccc(O)cc1)CC2=O	CC(C)=CCc1c(O)c2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O	6-Prenylnaringenin	"['6-Prenylnaringenin', '68236-13-5', '(2S)-6-Prenylnaringenin', '(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one', '7342WYG80Y', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)-', ""(S)-4',5,7-Trihydroxy-6-prenylflavanone"", '(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one', ""5,7,4'-Trihydroxy-6-prenylflavanone"", 'SCHEMBL145714', 'UNII-7342WYG80Y', 'YS03', 'CHEBI:27566', 'GTPL12585', 'DTXSID80218409', 'YHWNASRGLKJRJJ-KRWDZBQOSA-N', 'LMPK12140277', 'AKOS037515358', '6-Prenylnaringenin, analytical standard', 'MS-25193', 'DB-318175', 'HY-107198', 'CS-0027603', 'NS00126925', 'C09832', 'G14141', 'K-07047', 'Q27103198', '(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chroman-4-one', '5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one', '(2S)-2,3-DIHYDRO-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-(3-METHYL-2-BUTEN-1-YL)-4H-1-BENZOPYRAN-4-ONE', '(2S)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one', '2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one', '4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-(3-METHYL-2-BUTEN-1-YL)-, (2S)-', '6-Prenylnaringenin', '(2S)-6-Prenylnaringenin', '68236-13-5']"	340.131074	2.00483	missing	mcebio	pluskal_mce_1D2_K13_id
XHBVYDAKJHETMP-UHFFFAOYSA-N	XHBVYDAKJHETMP	c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1	c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1	dorsomorphin	['dorsomorphin', '866405-64-3', '6-(4-(2-(Piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine', 'Compound C', 'BML-275', 'AMPK Inhibitor, Compound C', '6-[4-(2-Piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine', 'Dorsomorphin free base', 'AMPK Inhibitor', '866405-64-3 (free base)', 'Dorsomorphin(BML-275)', '10K52CIC1Z', 'CHEMBL478629', 'CHEBI:78510', 'MFCD08705402', '4-(6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine', '6-(4-(2-(1-Piperidinyl)ethoxy)phenyl)-3-(4-pyridinyl)pyrazolo(1,5-a)pyrimidine', '4-(6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)pyridine', 'Pyrazolo(1,5-a)pyrimidine, 6-(4-(2-(1-piperidinyl)ethoxy)phenyl)-3-(4-pyridinyl)-', 'compound C dorsomorphin', '6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-3-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine', 'Pyrazolo[1,5-a]pyrimidine, 6-[4-[2-(1-piperidinyl)ethoxy]phenyl]-3-(4-pyridinyl)-', 'BML-275 free base', 'Dorsomorphin (Compound C)', 'UNII-10K52CIC1Z', 'SCHEMBL463155', 'GTPL4907', 'Dorsomorphin, >=98% (HPLC)', 'EX-A616', 'XHBVYDAKJHETMP-UHFFFAOYSA-N', 'DTXSID401006988', 'HMS3229A20', 'HMS3673K07', 'BCP06649', 'BDBM50262685', 'HY-13418A', 's7840', 'AKOS005255631', 'CCG-206817', 'DB08597', 'SB19028', '(6-(4-(2-piperidin-1-ylethoxy)phenyl))-3-pyridin-4-ylpyrazolo(1,5-a)pyrimidine', 'NCGC00165869-01', 'NCGC00165869-02', 'NCGC00165869-03', 'NCGC00165869-23', 'AC-27419', 'AS-56360', 'BD162565', 'D5394', 'NS00071004', 'P16965', 'A841757', 'BRD-K54233340-300-01-0', 'Q27077101', '4-(6-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-alpha]pyrimidin-3-yl)pyridine', '6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-yl-pyrazolo[1,5-a]pyrimidine', '6-[4-[2-(1-piperidinyl)ethoxy]phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine', '6-[4-[2-(1-piperidyl)ethoxy]phenyl]-3-(4-pyridyl)pyrazolo[1,5-a]pyrimidine', 'BML275', 'FT-0700383', '1219168-18-9', 'Dorsomorphin (dihydrochloride)', 'Dorsomorphin dihydrochloride', 'Dorsomorphin 2HCl', '6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride', 'BML-275 2HCl', 'Dorsomorphin (Compound C) 2HCl', 'Dorsomorphin (dihydrochloride) (GMP)', '6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine dihydrochloride', 'Compound C (dihydrochloride);BML-275 (dihydrochloride)', '4-(6-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine dihydrochloride', 'Compound C 2HCl', 'FD5027', 'BML-275 dihydrochloride', 'Compound C dihydrochloride', 'Dorsomorphin dihydrochlorid', '6-[4-[2-(1-PIPERIDINYL)ETHOXY]PHENYL]-3-(4-PYRIDINYL)-PYRAZOLO[1,5-A]PYRIMIDINE DIHYDROCHLORIDE', 'C24H25N5O.2HCl', 'SCHEMBL2119244', 'BCP06635', 'EX-A2050', 'HB2800', 'HY-13418G', 'MFCD11112197', 's7306', 'AKOS024457422', 'CCG-269462', 'AS-16531', 'BD162562', 'HY-13418', 'DB-061995', 'CS-0638672', 'FT-0700122', 'J-004708', 'Cl[H].Cl[H].C(CN1CCCCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC=C1', '6-[4-[2-(1-Piperidinyl)ethoxy]pheny l]-3-(4-pyridinyl)-pyrazolo[1,5-a]pyrimidine dihydrochloride', 'Pyrazolo[1,5-a]pyrimidine, 6-[4-[2-(1-piperidinyl)ethoxy]phenyl]-3-(4-pyridinyl)-, hydrochloride (1:2)', 'Compound C (dihydrochloride); BML-275 (dihydrochloride)', 'dorsomorphin', 'Dorsomorphin (dihydrochloride)', '1219168-18-9']	399.20591	2.886340000000001	positive	mcebio	pluskal_mce_1D2_K13_id
KTDYLXVLROCGRL-VIFPVBQESA-N	KTDYLXVLROCGRL	CC(C)C(C(=O)O)N1C(=O)c2c(cncc2)C1=O	CC(C)[C@@H](C(=O)O)N1C(=O)c2c(cncc2)C1=O	1212421-96-9	['1212421-96-9', '(2S)-2-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid', '(S)-TXNIP-IN-1', '(2S)-2-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]-pyridin-2-yl)-3-methylbutanoic acid', 'MFCD11108870', '(2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid', '(S)-2-(1,3-Dioxo-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)-3-methylbutanoic acid', '(2S)-2-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}-3-methylbutanoic acid', 'BBL010454', 'STK719743', 'AKOS005175119', 'HY-115688A', 'VS-02512', 'CS-0120882', 'EN300-302350', 'G13738', '(S)-2-(1,3-Dioxo-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)-3-methylbutanoicacid', 'ALBB-015789', '2H-pyrrolo[3,4-c]pyridine-2-acetic acid, 1,3-dihydro-alpha-(1-methylethyl)-1,3-dioxo-, (alphaS)-', '1212421-96-9', '(S)-TXNIP-IN-1', '1212421-96-9']	248.079707	0.6773800000000001	negative	mcebio	pluskal_mce_1D2_K14_id
DWTTZBARDOXEAM-GXTWGEPZSA-N	DWTTZBARDOXEAM	CC1CCCC(O)CCCCCc2c(C(=O)O1)c(O)cc(O)c2	C[C@H]1CCC[C@H](O)CCCCCc2c(C(=O)O1)c(O)cc(O)c2	ZERANOL	['ZERANOL', 'Zearalanol', '26538-44-3', 'alpha-Zearalanol', 'Ralabol', 'alpha-Zeranol', 'Zearanol', 'MK-188', 'Zeranolum', 'THFES (HM)', 'MK 188', 'CCRIS 9234', 'Zeranolum [INN-Latin]', 'EINECS 247-769-0', 'Xeranol', 'P-1496', 'UNII-76LO2L2V39', 'MLS000081744', 'DTXSID4022315', '76LO2L2V39', 'MK188', '(-)-.alpha.-zearalanol', 'SMR000060050', 'CHEMBL450613', 'DTXCID102315', '1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S-(3R*,7S*))-', 'CHEBI:35064', 'Zeranol [USAN:INN:BAN]', '1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S,7R)-', 'NCGC00037064-02', 'Zeranolum (INN-Latin)', 'P1496', 'ZERANOL (MART.)', 'ZERANOL [MART.]', 'alpha zearalanol', 'Ralabol (TN)', '6-(6,10-Dihydroxyundecyl)-beta-resorcylic acid, mu-lactone', '(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one', '(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-benzo[c][1]oxacyclotetradecin-1-one', '(7R,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one', '1H-2-Benzoxacyclotetradecin-1-one,3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-,(3S,7R)-', 'Zeranol (USAN/INN)', 'CAS-26538-44-3', '(3S,7X)-3,4,5,6,7,8,9,10,11,12-Decahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one', 'a-Zeranol', 'alpha -Zearalanol', '27J', 'Zearalanol, alpha-', 'Ralgro L. A.', '4mg8', 'Opera_ID_663', 'ZERANOL [USAN]', 'ZERANOL [INN]', 'ZERANOL [MI]', '(6X,10S)-6-(6,10-Dihydroxyundecyl)-beta-resorcylic acid mu-lactone', '(-)-alpha-ZEARALANOL', 'ZERANOL [GREEN BOOK]', 'MLS000881201', 'MLS001174878', 'BIDD:ER0082', 'SCHEMBL109174', 'MEGxm0_000463', 'BDBM32073', 'cid_2999413', 'HMS2230D18', 'alpha-Zearalanol, ~98% (HPLC)', '1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S,7R)-(+)-', '1ST7201A', 'HY-N6709', 'Tox21_110973', 'Tox21_201203', '1ST7201A-100A', 'AKOS003599523', 'DB11478', 'NCGC00037064-03', 'NCGC00037064-04', 'NCGC00258755-01', '(3S,7R)-3,4,5,6,7,8,9,10,11,12-Decahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one', 'Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S-(3R*,7S*))-', 'Alpha-Zeranol (1.0mg/ml in Acetonitrile)', 'alpha-Zeranol 10 microg/mL in Acetonitrile', 'CS-0026318', 'D06362', 'alpha-Zeranol solution in Acetonitrile, 100ug/mL', 'SR-01000604850', 'Q-201944', 'Q4024215', 'SR-01000604850-3', '2,4-Dihydroxy-6-(6alpha,10-dihydroxyundecyl)benzoic acid mu-lactone', '(3S,7R)-(+)-3,4,5,6,7,8,9,10,11,12-DECAHYDRO-7,14,16-TRIHYDROXY-3-METHYL-1H-2-BENZOXACYCLOTETRADECIN-1-ONE', '(3S-(3R*,7S*))-3,4,5,6,7,8,9,10,11,12-DECAHYDRO-7,14,16-TRIHYDROXY-3-METHYL-1H-2-BENZOXACYCLOTETRADECIN-1-ONE', '(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one', '(7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one', 'α-Zearalanol', 'ZERANOL', 'Zeranol', '26538-44-3']	322.178024	2.2565600000000003	negative	mcebio	pluskal_mce_1D2_K14_id
NJBFOOCLYDNZJN-UHFFFAOYSA-N	NJBFOOCLYDNZJN	O=C(CCBr)N1CCN(C(=O)CCBr)CC1	O=C(CCBr)N1CCN(C(=O)CCBr)CC1	pipobroman	"['pipobroman', '54-91-1', 'Vercyte', 'Amedel', ""1,1'-(Piperazine-1,4-diyl)bis(3-bromopropan-1-one)"", 'Pipobromanum', '1,4-Bis(3-bromopropionyl)piperazine', 'A-8103', 'Piperazine, 1,4-bis(3-bromo-1-oxopropyl)-', 'NSC-25154', 'N,N-Bis-(3-bromopropionyl)-piperazine', 'A 1803', 'Pipobromanum [INN-Latin]', 'Piperazine, 1,4-bis(3-bromopropionyl)-', 'NSC25154', '3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one', ""N,N'-Bis(3-bromopropionyl)piperazine"", 'CCRIS 2753', 'HSDB 3249', 'UNII-6Q99RDT97R', '1,4-Bis(3-bromopropanoyl)piperazine', 'NSC 25154', 'BRN 0749866', '6Q99RDT97R', 'CHEBI:8242', 'DTXSID7023485', 'AI3-50113', 'Pipobroman [USAN:USP:INN]', 'DTXCID503485', 'NCGC00095048-01', 'Pipobromanum (INN-Latin)', 'A 8103', 'PIPOBROMAN (MART.)', 'PIPOBROMAN [MART.]', 'Pipobroman (USAN:USP:INN)', ""1,1'-piperazine-1,4-diylbis(3-bromopropan-1-one)"", 'CAS-54-91-1', 'SR-05000001858', 'VERCYTE (TN)', 'Pipobroman (JAN/USAN/INN)', 'Spectrum_001727', 'PIPOBROMAN [MI]', 'PIPOBROMAN [INN]', 'PIPOBROMAN [JAN]', 'Spectrum2_000912', 'Spectrum3_001047', 'Spectrum5_001135', 'PIPOBROMAN [HSDB]', 'PIPOBROMAN [USAN]', '4-Chlorophenylphenylsulfone', 'PIPOBROMAN [VANDF]', 'SCHEMBL4889', 'CHEMBL1585', 'PIPOBROMAN [WHO-DD]', 'BSPBio_002574', 'KBioSS_002207', 'DivK1c_000799', 'SPECTRUM1503393', 'SPBio_000784', 'GTPL7271', 'PIPOBROMAN [ORANGE BOOK]', 'HMS502H21', 'KBio1_000799', 'KBio2_002207', 'KBio2_004775', 'KBio2_007343', 'KBio3_001794', 'NINDS_000799', 'NJBFOOCLYDNZJN-UHFFFAOYSA-N', 'HMS1922C10', 'HMS2093E11', 'Pharmakon1600-01503393', 'WLN: T6N DNTJ AV2E DV2E', 'BCP31516', 'Tox21_111402', 'CCG-39748', 'MFCD00866372', 'NSC758461', 'Piperazine,4-bis(3-bromopropionyl)-', 's4447', '1, 4-Bis(3-bromopropionyl)piperazine', 'AKOS016010321', 'Tox21_111402_1', 'CS-5085', 'DB00236', 'DS-4654', 'NSC-758461', '1,4-Bis(3-bromopropanoyl)piperazine #', 'IDI1_000799', 'NCGC00095048-02', 'NCGC00095048-03', 'NCGC00095048-04', 'NCGC00095048-06', 'HY-16398', 'NCI60_002008', 'Piperazine,4-bis(3-bromo-1-oxopropyl)-', 'NS00008206', 'C07362', 'D00467', 'W18797', 'AB00052352-02', 'AB00052352_03', 'EN300-7415033', 'SR-05000001858-1', 'SR-05000001858-2', 'Q15366704', 'Vercyte;NSC-25154;1,4-Bis(3-bromo-1-oxopropyl)piperazine', 'pipobroman', 'Pipobroman', '54-91-1']"	353.957852	1.2272	missing	mcebio	pluskal_mce_1D2_K14_id
TUSDEZXZIZRFGC-XIGLUPEJSA-N	TUSDEZXZIZRFGC	O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)OC(C2O)C1O)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1	Corilagin	"['Corilagin', '23094-69-1', 'CHEBI:3884', 'CHEMBL449392', 'MFCD00238565', '[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate', 'Corillagin', 'Quebracho', 'Corilagin,(S)', 'NP-004255', 'Corilagin, analytical standard', 'SCHEMBL329080', 'DTXSID301104707', 'GLXC-20959', 'BDBM50242279', 's9090', 'AKOS015896840', 'CCG-270295', '2088321-44-0', '1ST168513', 'Q909822', 'Q-100295', '(beta-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-d-glucose)', '1-O-galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose', '(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate', "".beta.-D-Glucopyranose, cyclic 3,6-[(1R)-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1-(3,4,5-trihydroxybenzoate)"", ""3-O,6-O-[carbonyl(4,4',5,5',6,6'-hexahydroxybiphenyl-2,2'-diyl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose"", '6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-21-(3,4,5-trihydroxyphenylcarbonyloxy)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaene', '6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-21-(3,4,5-trihydroxyphenylcarbonyloxy)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaene', 'Corilagin[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate; Corillagin', 'I(2)-D-Glucopyranose, cyclic 3,6-(4,4a(2),5,5a(2),6,6a(2)-hexahydroxy[1,1a(2)-biphenyl]-2,2a(2)-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)', '1-O-Galloyl-3,6-hexahydroxydiphenol-bet.-D-Glucopyranose', ""beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)"", 'Corilagin', 'Corilagin', '23094-69-1']"	634.080614	-5.002339999999992	negative	mcebio	pluskal_mce_1D2_K14_id
XRARAKHBJHWUHW-UHFFFAOYSA-N	XRARAKHBJHWUHW	CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14	CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14	Neoline	['Neoline', 'Dideacetyldelphisine', '466-26-2', 'Bullatine B', 'Bullatine-B', '20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol', 'Xuan-Wu 3', '11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol', 'NSC624749', 'Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1-alpha,6-alpha,14-alpha,16-beta)-', 'ACon1_001801', 'DTXSID90963610', 'NSC15345', 'NSC-15345', 'AKOS015896787', 'ethyl-dimethoxy-(methoxymethyl)[?]triol', 'NCGC00180126-01', 'AC-34542', '1ST157286', 'BRD-A33167362-001-01-5', 'B0005-464471', '11-ETHYL-6,18-DIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECANE-4,8,16-TRIOL', 'MFCD01673484', 'FT-0698438', 'Neoline', 'Neoline', '466-26-2']	437.277738	0.5020000000000023	positive	mcebio	pluskal_mce_1D2_K14_id
WILMXUAKQKGGCC-DJKKODMXSA-N	WILMXUAKQKGGCC	CC(Sc1nc2ccccc2[nH]1)C(=O)NN=Cc1c(O)ccc(Br)c1	CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1	KH7	"['KH7', '330676-02-3', '2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide', 'KH 7 free', ""2-((1H-Benzo[d]imidazol-2-yl)thio)-N'-(5-bromo-2-hydroxybenzylidene)propanehydrazide"", '1613631-72-3', ""(E)-2-(1H-Benzo[d]imidazol-2-ylthio)-N'-(5-bromo-2-hydroxybenzylidene)propanehydrazide"", ""(E)-2-((1H-benzo[d]imidazol-2-yl)thio)-N'-(5-bromo-2-hydroxybenzylidene)propanehydrazide"", 'SCHEMBL12027493', 'SCHEMBL15799410', 'BDBM492906', 'HMS3648I20', 'US10981899, Example KH7', ""2-(1H-1,3-BENZODIAZOL-2-YLSULFANYL)-N'-[(E)-(5-BROMO-2-HYDROXYPHENYL)METHYLIDENE]PROPANEHYDRAZIDE"", 'AMY20678', 'AKOS001025989', 'AKOS016878041', 'KH7, >=98% (HPLC)', 'BS-16586', 'HY-103194', 'CS-0025285', 'EN300-61681', 'SR-01000946378', 'J-019001', 'SR-01000946378-1', 'Z56821186', ""2-(1H-benzimidazol-2-ylthio)-N'-[(1E)-(5-bromo-2-hydroxyphenyl)methylene]propanohydrazide"", '( inverted exclamation markA)-2-(1H-benziMidazol-2-ylthio)propanoicacid2-[(5-broMo-2-hydroxyphenyl)Methylene]hydrazide', ""(Z)-2-((1H-Benzo[d]imidazol-2-yl)thio)-N'-((3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl)propanehydrazide"", '1026516-60-8', ""2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N'-[(5-bromo-2-hydroxyphenyl)methylidene]propanehydrazide"", 'KH 7', 'DTXSID20425675', ""2-[(1H-Benzimidazol-2-yl)sulfanyl]-N'-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide"", 'KH7', 'KH7', '330676-02-3']"	418.009909	2.60835	both	mcebio	pluskal_mce_1D2_K14_id
VOYCNOJFAJAILW-CAMHOICYSA-N	VOYCNOJFAJAILW	CSCCC(N)C(=O)NC1(C(=O)O)CS(=O)(=O)C2C(C(=O)O)C21	CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21	Pomaglumetad methionil	['Pomaglumetad methionil', 'UNII-3V85EZ3KFQ', '635318-55-7', '3V85EZ3KFQ', 'LY2140023', 'Pomaglumetad methionil free base', 'Pomaglumetad methionil [USAN:INN]', 'Pomaglumetad methionil anhydrous', '1026791-63-8', 'Pomaglumetad methionil (anhydrous)', '635318-55-7 (free base)', 'LY 2140023', 'LY-2140023', '(1R,4S,5S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid', 'Pomaglumetad methionil (INN)', 'POMAGLUMETAD METHIONIL [INN]', 'LY-2140023 Monohydrate', '(1R,4S,5S,6S)-4-((S)-2-Amino-4-(methylthio)butanamido)-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide', '2-Thiabicyclo(3.1.0)hexane-4,6-dicarboxylic acid, 4-(((2S)-2-amino-4-(methylthio)-1- oxobutyl)amino)-, 2,2-dioxide, (1R,4S,5S,6S)-', 'SCHEMBL1101575', 'CHEMBL2110730', 'DTXSID00212944', 'AKOS040733641', 'POMAGLUMETAD METHIONIL [WHO-DD]', 'HY-14554', 'CS-0003440', 'D10896', 'Q27258082', '(1R,4S,5S,6S)-4-(L-METHIONYLAMINO)-2-THIABICYCLO(3.1.0)HEXANE-4,6-DICARBOXYLIC ACID 2,2-DIOXIDE', '2-THIABICYCLO(3.1.0)HEXANE-4,6-DICARBOXYLIC ACID, 4-(((2S)-2-AMINO-4-(METHYLTHIO)-1-OXOBUTYL)AMINO)-, 2,2-DIOXIDE, (1R,4S,5S,6S)-', '635318-26-2', 'Pomaglumetad methionil (hydrochloride)', 'SCHEMBL1089235', 'Pomaglumetad methionil hydrochloride', 'HY-105040C', 'MS-26877', 'CS-0024762', 'LY2140023 (hydrochloride)', 'Pomaglumetad methionil', 'Pomaglumetad methionil (hydrochloride)', '635318-26-2']	366.055543	-1.8659999999999963	positive	mcebio	pluskal_mce_1D2_K14_id
NFDFTMICKVDYLQ-UHFFFAOYSA-N	NFDFTMICKVDYLQ	COc1c(Cl)cc(OC)c(-c2c(CCC3CCCCC3)sc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)n2)c1	COc1c(Cl)cc(OC)c(-c2c(CCC3CCCCC3)sc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)n2)c1	221671-61-0	['221671-61-0', 'SR 146131', 'SR146131', '2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid', '2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid', 'SR-146131', 'NFDFTMICKVDYLQ-UHFFFAOYSA-N', 'CID 9852833', 'GTPL868', 'SCHEMBL1008694', 'CHEMBL3302616', 'DTXSID5047370', 'AKOS040742648', 'NCGC00247967-01', 'HY-11077', 'MS-30694', 'CS-0003037', 'L000574', 'Q27088862', '(2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl}-5,7-dimethyl-1H-indol-1-yl)acetic acid', '2-(4- (4-Chloro-2,5-dimethoxyphenyl)-5-cyclohexylethyl-2-thiazolylcarbamoyl)-5,7-dimethyl-1-indoleacetic acid', '2-(4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)thiazol-2-ylcarbamoyl)-5,7-dimethylindol-1-yl-1-acetic acid', 'IA1', '221671-61-0', 'SR 146131', '221671-61-0']	609.20642	5.569330000000005	both	mcebio	pluskal_mce_1D2_K14_id
DOEWDSDBFRHVAP-KRXBUXKQSA-N	DOEWDSDBFRHVAP	Cc1ccc(S(=O)(=O)C=CC#N)cc1	Cc1ccc(S(=O)(=O)/C=C/C#N)cc1	bay 11-7082	['bay 11-7082', '19542-67-7', '(E)-3-Tosylacrylonitrile', '(E)-3-(p-Toluenesulfonyl)acrylonitrile', 'Bay 11-7821', 'BAY-11-7082', '(E)-3-(4-Methylphenyl)sulfonylprop-2-enenitrile', 'BAY11-7082', 'BAY-11-7821', '3-(4-methylphenylsulfonyl)-2-propenenitrile', 'BAY-117821', '3-(p-Toluenesulfonyl)acrylonitrile, (E)-', 'Cyanovinyl)-p-tolylsulfone, beta-(', 'Cyanovinyl)-p-tolylsulphone, beta-(', 'MFCD00712162', 'BAY-117082', '(2E)-3-[(4-methylbenzene)sulfonyl]prop-2-enenitrile', '4Y5G2A4F6O', 'CHEMBL403183', 'Acrylonitrile, 3-(p-tolylsulfonyl)-, (E)-', 'CHEBI:85928', '(E)-3-(4-Methylphenylsulfonyl)-2-propenenitrile', '(2E)-3-[(4-Methylphenyl)sulfonyl]-2-propenenitrile', '2-Propenenitrile, 3-((4-methylphenyl)sulfonyl)-, (E)-', 'C10H9NO2S', 'UNII-4Y5G2A4F6O', '(E)-3-(p-tolylsulfonyl)prop-2-enenitrile', 'BAY117082', '2-Propenenitrile, 3-[(4-methylphenyl)sulfonyl]-, (2E)-', 'Curator_000002', 'BiomolKI_000065', 'BiomolKI2_000006', 'BMK1-G5', 'BSPBio_001197', 'SCHEMBL161627', 'SCHEMBL161628', '(2E)-3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile', 'GTPL5934', 'beta-(cyanovinyl)-p-tolylsulfone', 'CHEBI:92270', 'DTXSID90859645', 'DOEWDSDBFRHVAP-KRXBUXKQSA-N', 'HMS1362K19', 'HMS1412B18', 'HMS1792K19', 'HMS1990K19', 'HMS3229C08', 'HMS3263K17', 'HMS3268C04', 'HMS3403K19', 'HMS3414M15', 'HMS3678M15', 'BCP06798', 'EX-A1491', 'Tox21_501018', 'BDBM50372524', 'HB3793', 's2913', 'STL490605', '(E)-3-(p-tolylsulfonyl)acrylonitrile', 'AKOS002161604', 'AKOS025149443', 'CCG-100669', 'CS-5112', 'LP01018', 'SDCCGSBI-0086734.P002', '(3E)3-(p-toluenesulfonyl)acrylonitrile', 'BAY11-7082?', 'IDI1_002184', 'IDI1_008259', 'NCGC00025272-02', 'NCGC00025272-03', 'NCGC00025272-04', 'NCGC00025272-05', 'NCGC00025272-09', 'NCGC00025272-15', 'NCGC00261703-01', 'AC-35328', 'AS-58129', 'HY-13453', 'LS-13749', 'DB-299959', 'SW219578-1', 'T2846', 'Bay 11-7082, >=98% (HPLC), powder', 'F31030', '(2E)-3-[(4-methylphenyl)sulfonyl]acrylonitrile', '(E)-3-(4-methylphenyl)sulfonyl-2-propenenitrile', 'A813803', 'SR-01000597491', '(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile', '(E)-3-(4-methylphenylsulfonyl)-2-propenenenitrile', 'BAY 11-7082 (BAY 11-7821)', 'J-501956', 'SR-01000597491-1', 'BRD-K15025317-001-04-5', 'BRD-K15025317-001-09-4', 'Q27074879', '3- [(4- methylphenyl)sulfonyl]- (2E)- propenenitrile', 'Bay 11-7821(BAY 11-7082)', 'EC-000.2385', 'bay 11-7082', 'BAY 11-7082', '19542-67-7']	207.0354	1.64328	missing	mcebio	pluskal_mce_1D2_K14_id
ILEDWLMCKZNDJK-UHFFFAOYSA-N	ILEDWLMCKZNDJK	O=c1ccc2cc(O)c(O)cc2o1	O=c1ccc2cc(O)c(O)cc2o1	Esculetin	['Esculetin', '305-01-1', '6,7-DIHYDROXYCOUMARIN', 'Aesculetin', '6,7-Dihydroxy-2H-chromen-2-one', 'Cichorigenin', 'Esculetol', 'Cichoriin aglucon', 'Esculatin', 'Esculin aglucon', 'Esculin aglycon', '2H-1-Benzopyran-2-one, 6,7-dihydroxy-', 'Cichoriin aglycon', 'Asculetine', '6,7-dihydroxychromen-2-one', '6,7-Dihydroxy-2H-1-benzopyran-2-one', '6,7-Dihydroxy-2-benzopyrone', '91753-33-2', 'Coumarin, 6,7-dihydroxy-', 'NSC 26428', '6,7-bis(oxidanyl)chromen-2-one', '2,6-Dihydroxy-7H-chromen-7-one', 'MFCD00006874', 'MLS000069479', 'CHEMBL244743', 'SM2XD6V944', 'CHEBI:490095', '6,7-dihydroxy-1-benzopyran-2-one', 'NSC26428', 'NSC-26428', 'SMR000059055', 'esculetine', 'CCRIS 7065', '6,7-Dihydroxycounmarin', 'EINECS 206-161-5', 'BRN 0152788', 'UNII-SM2XD6V944', 'Esculetol)', 'Aesculetin ,(S)', 'Cichorigenin|Aesculetin', 'Spectrum_001166', 'Aesculetin (cichorigenin', '6,7-dihydroxy-coumarin', 'SpecPlus_000334', 'ESCULETIN [MI]', 'ESCULETIN [INCI]', 'Prestwick0_000940', 'Prestwick1_000940', 'Prestwick2_000940', 'Prestwick3_000940', 'Spectrum2_000586', 'Spectrum3_000752', 'Spectrum4_001886', 'Spectrum5_000512', 'bmse000986', 'Oprea1_719746', 'SCHEMBL24641', '6,7-Dihydroxy-2-chromenone', 'BSPBio_000880', 'BSPBio_002364', 'KBioGR_002416', 'KBioSS_001646', '5-18-03-00202 (Beilstein Handbook Reference)', '6,7-Dihydroxycoumarin, 8CI', 'DivK1c_006430', 'Esculetin, analytical standard', 'SPECTRUM1500899', 'SPBio_000432', 'SPBio_003049', '6,7-Dihydroxycoumarin, 98%', 'BPBio1_000968', 'GTPL5180', 'DTXSID3075383', 'BDBM34571', 'cid_5281416', 'KBio1_001374', 'KBio2_001646', 'KBio2_004214', 'KBio2_006782', 'KBio3_001584', 'DTXSID801293090', 'HMS1570L22', 'HMS1921M14', 'HMS2097L22', 'HMS2233G24', 'HMS3373K09', 'KUC108669N', '6,7-Dihydroxycoumarin (Esculetin)', 'AMY25634', 'EX-A6796', 'HY-N0284', 'Coumarin, 6,7-dihydroxy- Esculetin', 'BBL037229', 'CCG-38509', 's4711', 'STL560155', '6,7-Dihydroxy-2H-chromen-2-one #', 'AKOS000276955', 'Esculetin [Matrix for MALDI-TOF/MS]', 'SDCCGMLS-0066669.P001', '2,6-Dihydroxy-7H-1-benzopyran-7-one', 'SMP2_000093', 'NCGC00016425-01', 'NCGC00016425-02', 'NCGC00016425-03', 'NCGC00016425-04', 'NCGC00016425-05', 'NCGC00016425-06', 'NCGC00094873-01', 'NCGC00094873-02', 'AC-18400', 'AC-34573', 'AS-11863', 'CAS-305-01-1', 'KSC-11-243-1', 'NCI60_002119', 'SY036794', '1ST157072', 'DB-014626', 'AB00489955', 'CS-0008780', 'E0386', 'E1287', 'NS00004806', 'C09263', 'E-3400', 'E-3401', 'O11524', '2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9CI)', 'A820407', 'SR-01000721907', 'Q3058018', 'SR-01000721907-2', 'BRD-K58149231-001-06-9', 'BRD-K58149231-001-10-1', 'B0005-464319', 'Esculetin, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11', 'HFC', 'ALBB-023362', 'FT-0620854', 'A14553', 'Esculetin', 'Esculetin', '305-01-1']	178.026609	0.7508499999999998	negative	mcebio	pluskal_mce_1D2_K14_id
FVJSEJNZNQVVDZ-PFONDFGASA-N	FVJSEJNZNQVVDZ	N#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(O)c1cc(Cl)cc(Cl)c1	N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1cc(Cl)cc(Cl)c1	TPC2-A1-N	['TPC2-A1-N', '136186-07-7', '2-cyano-3-(3,5-Dichlorophenyl)-3-hydroxy-N-(4-(trifluoromethyl)phenyl)acrylamide', 'CHEMBL324786', 'EX-A4376', 'AKOS040755469', 'MS-26826', 'HY-131614', 'CS-0137604', 'G17598', 'Z4949556378', '(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide', '2-Cyano-3-hydroxy-3-[3,5-dichlorophenyl]-N-[4-trifluoromethylphenyl]acrylamide', 'TPC2-A1-N', 'TPC2-A1-N', '136186-07-7']	399.999318	4.953550000000002	negative	mcebio	pluskal_mce_1D2_K15_id
YAGSZKAJPHGVOV-NSHDSACASA-N	YAGSZKAJPHGVOV	CC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cn(C)nc2)c1=O	C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cn(C)nc2)c1=O	2242464-44-2	['2242464-44-2', 'BAY 2416964', '(S)-6-(4-Chlorophenyl)-N-(1-hydroxypropan-2-yl)-2-(1-methyl-1H-pyrazol-4-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide', 'BAY2416964', '6-(4-Chlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide', 'SCHEMBL20471217', 'BCP33103', 'EX-A4271', 'MFCD32693912', 'NSC825713', 's8995', 'AKOS040732401', 'NSC-825713', 'BAY-2416964', 'AC-36538', 'BAY 2416964?', 'MS-26422', 'HY-135829', 'CS-0114330', 'BAY-2416964;BAY2416964', 'D81682', '2242464-44-2', 'BAY 2416964', '2242464-44-2']	387.109817	1.6721500000000002	positive	mcebio	pluskal_mce_1D2_K15_id
FKENQMMABCRJMK-RITPCOANSA-N	FKENQMMABCRJMK	CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O	CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	SULBACTAM	['SULBACTAM', '68373-14-8', 'sulbactam acid', 'Betamaze', 'Penicillanic Acid Sulfone', 'Sulbactamum', '(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', 'penicillanic acid 1,1-dioxide', '(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide', 'UNII-S4TF6I2330', 'CHEBI:9321', 'CP 45899', 'DTXSID1023605', 'CP-45,899', 'S4TF6I2330', 'EINECS 269-878-2', 'Sulbactamum [INN-Latin]', 'CHEMBL403', 'NSC-759886', 'CP45899', 'CP-45899', '(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CP-458992', 'DTXCID503605', 'MFCD00867005', 'Sulbactam (INN)', '68373-14-8 (free acid)', '2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid', 'NSC 759886', 'Sulbactam 100 microg/mL in Acetonitrile', 'SULBACTAM [INN]', 'Sulbactamum (INN-Latin)', 'SULBACTAM (MART.)', 'SULBACTAM [MART.]', 'SULBACTAM (USP-RS)', 'SULBACTAM [USP-RS]', '(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure 4,4-dioxid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S-cis)-', 'SMR000387064', 'Sulbactam (sodium salt)', 'CAS-68373-14-8', 'SULTAMICILLIN IMPURITY A (EP IMPURITY)', 'SULTAMICILLIN IMPURITY A [EP IMPURITY]', 'Sulbactam [INN:BAN]', 'SR-01000760610', 'Penicillanic acid dioxide', 'Sulfone, Penicillanic Acid', 'Sulbactam,(S)', '0RN', 'Betamaze sodium salt;CP45899 sodium salt', 'SULBACTAM [MI]', 'SULBACTAM [VANDF]', 'NCGC00159487-06', 'Sulbactam; Sulbactam Acid', 'SULBACTAM [WHO-DD]', 'SCHEMBL47781', 'MLS001048859', 'MLS001304017', 'Penicillanic acid S,S-dioxide', 'GTPL10769', 'J01CG01', 'FKENQMMABCRJMK-RITPCOANSA-N', 'HMS2090E07', 'HMS2269A12', 'HMS3651C06', 'HMS3715B09', 'BCP13271', 'EX-A2000', 'HY-B0334', 'Tox21_113642', 'BDBM50021954', 's1958', 'AKOS004119988', 'Tox21_113642_1', 'CCG-221124', 'DB09324', 'KS-5198', 'Sulbactam, analytical reference material', 'NCGC00159336-02', 'NCGC00159336-03', 'NCGC00159336-05', 'AC-18973', 'BS167314', 'NS00007741', 'S0868', 'C07770', 'D08533', 'EN300-122646', 'AB00698109-06', 'AB00698109-08', 'AB00698109_09', 'A836122', 'Q423393', 'SR-01000760610-2', 'SR-01000760610-3', 'BRD-K44133266-001-10-0', 'Z1563146038', 'Sulbactam, European Pharmacopoeia (EP) Reference Standard', 'Sulbactam, United States Pharmacopeia (USP) Reference Standard', '(2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid4,4-dioxide', '3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', 'Sulbactam for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-dimethyl-4,4,7-tris(oxidanylidene)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo-[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', '(2S,5R)?-?3,3-?dimethyl-?7-?oxo-?4-?thia-?1-?azabicyclo[3.2.0]?heptane-?2-?carboxylic acid 4,4-dioxide', '(S)-3,3-Dimethyl-7-(R)-oxo-4,4-dioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid (Sulbactam)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-,4,4-dioxide, (2S, cis)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S,5R)-', '(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4?^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Sodium 1,1-Dioxypenicillanate', 'BBL033518', 'STK801889', '(2S,5R)-2-Carboxylato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane4,4-dioxide', 'SULBACTAM', 'Sulbactam', '68373-14-8']	233.035793	-0.794999999999999	negative	mcebio	pluskal_mce_1D2_K15_id
VRTWBAAJJOHBQU-KMWAZVGDSA-N	VRTWBAAJJOHBQU	COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc(C4C6CCC(C6)N4C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	Ledipasvir	['Ledipasvir', '1256388-51-8', 'GS-5885', 'GS5885', 'Ledipasvir acetonate', 'GS 5885', 'Ledipasvir [USAN]', 'CHEBI:85089', 'WHO 9796', '013TE6E4WV', 'Ledipasvir (USAN)', 'UNII-013TE6E4WV', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptan-5-yl)-3-methyl-1-oxobutan-2-yl)carbamate', 'methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-Difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'LEDIPASVIR ACETONATE [JAN]', 'Ledipasvir [USAN:INN]', 'C49H54F2N8O6', 'LEDIPASVIR [MI]', 'LEDIPASVIR [INN]', 'LEDIPASVIR [VANDF]', 'LEDIPASVIR [WHO-DD]', 'SCHEMBL2706494', 'CHEMBL2374220', 'LEDIPASVIR [ORANGE BOOK]', 'SCHEMBL15116943', 'GTPL11271', 'DTXSID90154829', 'EX-A411', 'VRTWBAAJJOHBQU-KMWAZVGDSA-N', 'Harvoni (ledipasvir + sofosbuvir)', 'HARVONI COMPONENT LEDIPASVIR', 'BDBM50505966', 'MFCD25976756', 'AKOS027323908', 'LEDIPASVIR COMPONENT OF HARVONI', 'CS-1653', 'DB09027', 'NCGC00378990-02', 'NCGC00378990-05', 'AC-28378', 'AS-56214', 'HY-15602', 'Methyl ((1S)-1-((1R,3S,4S)-3-(5-(9,9-difluoro-7-(2-((6S)-5-(N-(methoxycarbonyl)- l-valyl)-5-azaspiro(2.4)hept-6-yl)-1H-imidazol-4-yl)-9H-fluoren-2-yl)-1H-benzimidazol-2-yl)-2-azabicyclo(2.2.1)heptane-2-carbonyl)-2-methylpropyl)carbamate', 'D10442', 'EN300-37158594', 'Q15409409', 'Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-yl)-1H-benzimidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro(2.4)hept-5-yl)carbonyl)-2-methylpropyl)-, methyl ester', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2, AldrichCPR', 'methyl N-[(1S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-6-azaspiro[2.4]heptane-6-carbonyl]-2-methyl-propyl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbama', '(non-Isotopelabelled)Ledipasvir-13C2, d6', 'Methyl=[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[N-(methoxycarbonyl)-L-valyl]-2-azabicyclo[2.2.1]heptane-3-yl]-1H-benzoimidazole-6-yl]-9H-fluorene-2-yl]-1H-imidazole-2-yl]-5-azaspiro[2.4]heptane-5-yl]-3-methyl-1-oxobutane-2-yl]carbamate', '1502654-87-6', 'Ledipasvir (D-tartrate)', 'Ledipasvir D-tartrate', 'RT680T6HCQ', 'UNII-RT680T6HCQ', '1499193-68-8', '(2S,3S)-2,3-dihydroxybutanedioic acid;methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-yl)-1H-benzimidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro(2.4)hept-5-yl)carbonyl)-2-me', 'GS-5885 D-tartrate', 'HY-15602B', 'CS-1980', 'MS-31888', 'F84992', 'Q27896234', 'CARBAMIC ACID, N-((1S)-1-(((6S)-6-(5-(9,9-DIFLUORO-7-(2-((1R,3S,4S)-2-((2S)-2-((METHOXYCARBONYL)AMINO)-3-METHYL-1-OXOBUTYL)-2-AZABICYCLO(2.2.1)HEPT-3-YL)-1H-BENZIMIDAZOL-6-YL)-9H-FLUOREN-2-YL)-1H-IMIDAZOL-2-YL)-5-AZASPIRO(2.4)HEPT-5-YL)CARBONYL)-2-METHYLPROPYL)-, METHYL ESTER, (2S,3S)-2,3-DIHYDROXYBUTANEDIOATE (1:1)', 'Ledipasvir', 'Ledipasvir (D-tartrate)', '1502654-87-6']	888.413438	6.819980000000006	missing	mcebio	pluskal_mce_1D2_K15_id
BRRCHDIWBKOMEC-UHFFFAOYSA-N	BRRCHDIWBKOMEC	COc1c(O)c2c(cc1)-c1c(c3c(cc1)C(=O)N(c1ccc(C(=O)c4ccccc4)cc1)C3=O)C(C)(C)O2	COc1c(O)c2c(cc1)-c1c(c3c(cc1)C(=O)N(c1ccc(C(=O)c4ccccc4)cc1)C3=O)C(C)(C)O2	AMPKINONE	['AMPKINONE', '1233082-79-5', '2-(4-benzoylphenyl)-6-hydroxy-7-methoxy-4,4-dimethylchromeno[3,4-e]isoindole-1,3-dione', 'CHEMBL1271027', 'AKOS030260389', 'CS-4215', 'NCGC00387530-01', 'HY-12831', 'MS-29389', 'F85175', 'AMPKINONE', 'Ampkinone', '1233082-79-5']	505.152537	3.3054900000000016	missing	mcebio	pluskal_mce_1D2_K15_id
DYLJVOXRWLXDIG-UHFFFAOYSA-N	DYLJVOXRWLXDIG	COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1	COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1	Meclinertant	['Meclinertant', '146362-70-1', 'SR 48692', 'Reminertant', 'SR48692', 'SR-48692', 'Meclinertant [INN]', '2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid', '5JBP4SI96H', 'CHEMBL506981', '2-{[1-(7-Chloro-quinolin-4-yl)-5-(2,6-dimethoxy-phenyl)-1H-pyrazole-3-carbonyl]-amino}-adamantane-2-carboxylic acid', 'Tricyclo[3.3.1.13,7]decane-2-carboxylic acid, 2-[[[1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl]carbonyl]amino]-', 'Tricyclo(3.3.1.13,7)decane-2-carboxylic acid, 2-(((1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl)carbonyl)amino)-', '(1r,3r,5r,7r)-2-(1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazole-3-carboxamido)adamantane-2-carboxylic acid', '2-[[[1-(7-Chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl]carbonyl]amino]-tricyclo[3.3.1.13,7]decane-2-carboxylic acid', '2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid', 'UNII-5JBP4SI96H', '2-((1-(7-Chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl)carbonylamino)tricyclo(3.3.1.1.(3.7))decan-2-carboxylic acid', 'Q6Q', 'MLS006010645', 'GTPL1582', 'SCHEMBL1650932', 'DTXSID40163360', 'CHEBI:125516', 'BCP03645', 'BDBM50248034', 'PDSP1_000642', 'PDSP2_000637', 'AKOS024457771', 'DB06455', 'NCGC00242503-01', '2-(((1-(7-Chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl)carbonyl)amino)tricyclo(3.3.1.1(sup 3,7) )decane-2-carboxylic acid', 'PD119349', 'SMR004701645', 'BCP0726000168', 'HY-105189', 'CS-0025250', 'FT-0733910', 'NS00068477', 'E98718', 'MLS-0437456.0001', 'SR 48692, >=98% (HPLC)', 'L001448', 'J-507678', 'Q7392763', 'BRD-K25075681-001-01-2', '113158-35-3', '2-(((1-(7-CHLORO-4-QUINOLINYL)-5-(2,6-DIMETHOXYPHENYL)-1H-PYRAZOL-3-YL)CARBONYL)AMINO)-TRICYCLO(3.3.1.1(SUP 3,7))DECANE-2-CARBOXYLIC ACID', 'S-265', '2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.', 'Meclinertant', 'Meclinertant', '146362-70-1']	586.198298	3.7894200000000025	positive	mcebio	pluskal_mce_1D2_K15_id
OGHNVEJMJSYVRP-KRWDZBQOSA-N	OGHNVEJMJSYVRP	COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12	COc1ccccc1OCCNC[C@H](O)COc1c2c(ccc1)[nH]c1ccccc12	(S)-Carvedilol	['(S)-Carvedilol', '95094-00-1', '(S)-(-)-Carvedilol', '(-)-Carvedilol', 'Carvedilol, (-)-', '(2s)-1-(9h-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol', 'GW13D96IND', '(2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol', 'CHEMBL3799125', '(S)-BM 14190', '(2s)-1-(8h-Carbazol-4-Yloxy)-3-[2-(2-Methoxyphenoxy)ethylamino]propan-2-Ol', 'S-(-)-Carvedilol', 'UNII-GW13D96IND', 'SCHEMBL6430026', 'HY-B0006B', 'DTXSID50241749', 'OGHNVEJMJSYVRP-KRWDZBQOSA-N', 'BDBM50167072', 'AKOS030255655', 'AS-82016', 'CS-0111827', 'NS00116143', 'E78791', 'Q27279308', '(S)-1-(9H-carbazol-4-yloxy)-3-(2-(2-methoxyphenoxy)ethylamino)propan-2-ol', '2-Propanol,1-(9H-carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-,(2S)-', '2-PROPANOL, 1-(9H-CARBAZOL-4-YLOXY)-3-((2-(2-METHOXYPHENOXY)ETHYL)AMINO)-, (2S)-', '(S)-Carvedilol', '(S)-Carvedilol', '95094-00-1']	406.189257	1.4939300000000009	positive	mcebio	pluskal_mce_1D2_K15_id
PROGRNRRJJYCNX-UHFFFAOYSA-N	PROGRNRRJJYCNX	COc1ccc(C(CC(=O)N2CCCC2)c2c3oc(=O)cc(-c4ccccc4)c3c(OC)cc2OC)cc1	COc1ccc(C(CC(=O)N2CCCC2)c2c3oc(=O)cc(-c4ccccc4)c3c(OC)cc2OC)cc1	958843-91-9	['958843-91-9', '5,7-dimethoxy-8-(1-(4-methoxyphenyl)-3-oxo-3-(pyrrolidin-1-yl)propyl)-4-phenyl-2H-chromen-2-one', 'CMLD-2', 'MLS000879470', 'SMR000465530', '5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylchromen-2-one', 'KUC101379N', '5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenyl-2H-chromen-2-one', 'CHEMBL1499653', 'SCHEMBL20928323', 'BDBM50746', 'cid_16746438', 'HMS2210J15', 'AKOS037647737', 'NCGC00166452-01', 'AS-74611', 'HY-124828', 'CS-0087821', 'W15560', '8-[3-keto-1-(4-methoxyphenyl)-3-pyrrolidino-propyl]-5,7-dimethoxy-4-phenyl-coumarin', '5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxidanylidene-3-pyrrolidin-1-yl-propyl]-4-phenyl-chromen-2-one', '5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-(1-pyrrolidinyl)propyl]-4-phenyl-1-benzopyran-2-one', '5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-(pyrrolidin-1-yl)propyl]-4-phenylchromen-2-one', '958843-91-9', 'CMLD-2', '958843-91-9']	513.215138	4.225000000000004	positive	mcebio	pluskal_mce_1D2_K15_id
NITWSHWHQAQBAW-QPJJXVBHSA-N	NITWSHWHQAQBAW	COC(=O)C=Cc1ccc(O)cc1	COC(=O)/C=C/c1ccc(O)cc1	Methyl 4-hydroxycinnamate	['Methyl 4-hydroxycinnamate', '19367-38-5', 'methyl 3-(4-hydroxyphenyl)acrylate', 'Methyl p-coumarate', '3943-97-3', 'Methyl p-hydroxycinnamate', '4-Hydroxycinnamic acid methyl ester', '(E)-Methyl 3-(4-hydroxyphenyl)acrylate', 'methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate', 'p-Hydroxycinnamic acid methyl ester', 'Methyl-p-coumarate', 'Methyl 4-coumarate', '4-Coumaric acid methyl ester', 'methyl coumarate', 'Methyl trans-p-Coumarate', '(E)-Methyl 4-coumarate', 'methyl 4-hydroxy cinnamate', 'p-Coumaric acid methyl ester', 'pCAME', 'CHEMBL146816', 'methyl 3-(4-hydroxyphenyl)prop-2-enoate', '2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester, (2E)-', 'Cinnamic acid, p-hydroxy-, methyl ester', 'Methyl (E)-3-(4-hydroxyphenyl)acrylate', 'Methyl Trans-P-Coumaric Acid', 'P-Hydroxy Cinnamic Acid Methyl Ester', 'Methyl ester of p-Hydroxycinnamic acid', '2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester', '3-(4-hydroxy-phenyl)-acrylic acid methyl ester', 'methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate', 'MFCD00157167', 'NSC 154578', 'NSC-154578', 'p-coumaric methyl ester', 'coumaric acid methyl ester', 'bmse000605', 'bmse010222', '(E)-methyl 4-hydroxycinnamate', 'Trans methyl 4-hydroxycinnamate', 'Methyl trans-4-Hydroxycinnamate', 'CHEBI:86904', 'JS-071C', 'CHEBI:194094', '(E)-4-coumaric acid methyl ester', '2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester, (E)-', 'trans-p-Coumaric Acid Methyl Ester', 'HY-N1434', 'HY-N2492', 'BDBM50428389', 'NSC154578', 's3873', 'AKOS000295941', 'CCG-266412', 'CS-W020031', 'AC-10319', 'AC-34620', 'trans-4-Hydroxycinnamic Acid Methyl Ester', 'methyl (2E)-3-(4-hydroxyphenyl)acrylate', 'AM20061025', 'CS-0022763', 'M2259', 'Methyl 3-(4-hydroxyphenyl)-2-propenoate #', 'NS00048694', 'E-3-(4-hydroxyphenyl)acrylic acid methyl ester', 'EN300-254894', 'Cinnamic acid, p-hydroxy-, methyl ester (8CI)', 'METHYL 3-(4-HYDROXYPHENYL)-2-PROPENOATE', 'A813658', 'AG-690/03019022', 'E-3-(4-hydroxy-phenyl)-acrylic acid methyl ester', '(E)-3-(4-hydroxy-phenyl)-acrylic acid methylester', '(E)-3-(4-hydroxyphenyl)-acrylic acid methyl ester', 'J-012539', 'W-106432', 'Q63409893', 'Z24946550', '(E)-3-(4-hydroxyphenyl)-2-propenoic acid methyl ester', '2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester (9CI)', 'HF6', 'OMpCA', 'p-Coumaric acid methyl', 'Methyl trans-p-Coumarat', '(E)-methyl-4-hydroxycinnamate', 'Methyl (E)-4-hydroxycinnamate', 'Methyl 4-hydroxycinnamate', '(E)-Methyl 4-coumarate', '19367-38-5']	178.062994	1.0612799999999998	negative	mcebio	pluskal_mce_1D2_K15_id
GRBKWAXRYIITKG-QFMFQGICSA-N	GRBKWAXRYIITKG	CC=CC#CC#CC=Cc1ccco1	C/C=C/C#CC#C/C=C/c1ccco1	Atractylodin	['Atractylodin', '55290-63-6', '2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan', 'Atractydin', 'V73E8B6UAC', '(E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan', '2-(NONA-1,7-DIEN-3,5-DIYN-1-YL)FURAN', 'Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-', '2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan', '97235-99-9', 'UNII-V73E8B6UAC', 'CHEBI:80795', 'GRBKWAXRYIITKG-QFMFQGICSA-N', 'DTXSID901019940', 'BCP28324', 'HY-N0238', 'MFCD01075143', 'AKOS006281381', 'CS-3672', 'AC-34063', 'AS-82932', 'C16918', 'Q-100629', 'Q27149839', '3,5-BIS(TRIFLUOROMETHYL)-4-CHLORO-NITROBENZENE', 'Furan, 2-[(1E,7E)-1,7-nonadiene-3,5-diyn-1-yl]-', '1-(2-Furanyl)-1,7-nonadiene-3,5-diyne', 'A14776', 'Atractylodin', 'Atractylodin', '55290-63-6']	182.073165	2.820990000000001	missing	mcebio	pluskal_mce_1D2_K15_id
WHBHBVVOGNECLV-OBQKJFGGSA-N	WHBHBVVOGNECLV	CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	Cortexolone	"['Cortexolone', 'CORTODOXONE', '11-Deoxycortisol', '152-58-9', ""Reichstein's substance S"", '11-Desoxycortisol', '11-Deoxyhydrocortisone', '17,21-Dihydroxyprogesterone', 'Cortisol, 11-deoxy-', 'Reichstein S', '11-Deoxy-17-hydroxycorticosterone', '11-Desoxyhydrocortisone', '17alpha-Hydroxycortexone', '17,21-Dihydroxypregn-4-ene-3,20-dione', '11-deoxycortisone', '11-Dioxycortisol', ""Reichstein's compound S"", '17-Hydroxy-11-deoxycorticosterone', '11-Deoxy Cortisol', 'Pregn-4-ene-3,20-dione, 17,21-dihydroxy-', 'Substance S', 'SK&F 3050', '11-Desoxy-17-hydroxycorticosterone', '4-Pregnene-17alpha,21-diol-3,20-dione', 'NSC-18317', 'Cortifen', '17-alpha-Hydroxycortexone', 'Cortodoxonum [INN-Latin]', '17,21-Dihydroxy-4-pregnene-3,20-dione', '17.alpha.-Hydroxycortexone', 'Cortodoxona [INN-Spanish]', 'SKF 3050', '17,21-Dihydroxy-pregn-4-ene-3,20-dione', 'Corticosterone, 11-deoxy-17-hydroxy-', 'WDT5SLP0HQ', '17alpha,21-Dihydroxy-4-pregnene-3,20-dione', 'MFCD00003662', 'Skf-3050', 'MLS000069440', 'DTXSID8045642', 'CHEBI:28324', 'SK&F-3050', 'Cortodoxone (USAN)', 'NCGC00021222-03', 'SMR000059123', '11-Desoxy-17.alpha.-hydroxycorticosterone', '4-Pregnene-17.alpha.,21-diol-3,20-dione', 'CORTODOXONE [USAN]', '17.alpha.,21-Dihydroxypregn-4-ene-3,20-dione', '11-Desoxycortisone', 'DTXCID6025642', 'Cortodoxona', 'Cortodoxonum', ""17,21-Dihydroxypregn-4-ene-3,20-dione (Reichstein's Substance S)"", '11 Deoxycortisol', 'CAS-152-58-9', 'UNII-WDT5SLP0HQ', ""Substance S, Reichstein's"", '17-hydroxydesoxycorticosterone', 'Cortodoxone [USAN:INN:BAN]', ""Hydrocortisone Imp. F (EP); 17,21-Dihydroxypregn-4-ene-3,20-dione; Reichstein's Substance S; 11-Deoxycortisol; Cortexolone; Hydrocortisone Impurity F"", 'EINECS 205-805-2', 'BRN 2511358', 'Reichsteins Compound S', 'Opera_ID_1433', 'CORTODOXONE [INN]', ""11-Deoxycortisol;cortexolone;Reichstein's substance S"", 'Lopac0_001040', 'SCHEMBL42590', '4-08-00-02913 (Beilstein Handbook Reference)', 'MLS001333071', 'MLS001333072', 'CHEMBL253144', 'GTPL5100', 'HMS2234L16', 'HMS3263O21', ""Reichstein's substance S, >=98%"", 'Tox21_110867', 'Tox21_501040', 'BDBM50423539', 'CMC_13429', 'LMST02030086', 's4775', 'AKOS015969740', 'Tox21_110867_1', 'CCG-205117', 'CS-5182', 'LP01040', 'SDCCGSBI-0051010.P002', 'NCGC00021222-04', 'NCGC00021222-05', 'NCGC00021222-06', 'NCGC00021222-07', 'NCGC00261725-01', '(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one', 'AS-56275', 'HY-77839', '11-Deoxycortisol, 1mg/ml in Acetonitrile', '20-dione 17,21-Dihydroxypregn-4-ene-3', '17.ALPHA.,21-DIHYDROXYPROGESTERONE', 'EU-0101040', 'NS00010323', 'C05488', 'C72891', 'D03595', 'HYDROCORTISONE IMPURITY F [EP IMPURITY]', 'R 0500', '11-DESOXY-17-HYDROXYCORTICOSTERONE [MI]', '17alpha,21-dihydroxy-pregna-4-ene-3,20-dione', 'A936328', 'SR-01000076100', '4-PREGNEN-17.ALPHA.,21-DIOL-3,20-DIONE', 'Q2064915', 'SR-01000076100-1', '17.ALPHA.,21-DIHYDROXY-4-PREGNEN-3,20-DIONE', '.DELTA.4-PREGNENE-17.ALPHA.,21-DIOL-3,20-DIONE', '33BB233B-CC8F-413B-8901-3A73030BBA68', '11-Deoxycortisol (17,21-Dihydroxypregn-4-ene-3,20-dione)', '17-(1-keto-2-hydroxyethyl)-4-androsten-17alpha, 21-ol-3-one', '17|A inverted exclamation mark,21-Dihydroxypregna-4-ene-3,20-dione', '11-Deoxycortisol (17,21-Dihydroxypregn-4-ene-3,20-dione) 1.0 mg/ml in Methanol', '(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one', '(8R,10R,13S,17R)-17-Hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', '17ALPHA,21-DIHYDROXYPREGNA-4-ENE-3,20-DIONE', '17a,21-dihydroxyprogesterone', '(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', ""11-Deoxycortisol; cortexolone; Reichstein's substance S"", 'Cortexolone', 'Cortodoxone', '152-58-9']"	346.214409	2.8108000000000017	both	mcebio	pluskal_mce_1D2_K16_id
WNUWGRVHGICCLS-UHFFFAOYSA-N	WNUWGRVHGICCLS	CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3c(cc2C1)[nH]c(=O)o3	CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3c(cc2C1)[nH]c(=O)o3	Afizagabar	"['Afizagabar', '1398496-82-6', 's44819', 'Afizagabar [INN]', 'ZD6M94A8IH', '5-(4-fluoro-1-benzothiophen-2-yl)-8-methyl-1,9-dihydro-[1,3]oxazolo[4,5-h][2,3]benzodiazepin-2-one', 'S-44819', '2H-Oxazolo(4,5-H)(2,3)benzodiazepin-2-one, 5-(4-fluorobenzo(b)thien-2-yl)-1,9-dihydro-8-methyl-', '5-(4-Fluoro-1-benzothiophen-2-yl)-8-methyl-1,9-dihydro- 2H-(1,3)oxazolo(4,5-H)(2,3)benzodiazepin-2-one', ""5-(4-Fluorobenzo[b]thiophen-2-yl)-8-methyl-1,9-dihydro-2H-oxazolo[4',5':4,5]benzo[1,2-d][1,2]diazepin-2-one"", 'starbld0002583', 'UNII-ZD6M94A8IH', 'CHEMBL3652871', 'SCHEMBL12095327', 'BDBM126719', 'GLXC-25527', 'S44819;Egis-13529', 'AKOS040755793', 'AT33292', 'MS-25830', 'HY-120051', 'CS-0069382', 'US8778932, 21', 'S44819; Egis-13529', 'Afizagabar', 'Afizagabar', '1398496-82-6']"	365.063426	4.1232200000000025	both	mcebio	pluskal_mce_1D2_K16_id
XMOCLSLCDHWDHP-DOMZBBRYSA-N	XMOCLSLCDHWDHP	Oc1cc(O)c2CC(O)C(c3cc(O)c(O)c(O)c3)Oc2c1	Oc1cc(O)c2C[C@@H](O)[C@H](c3cc(O)c(O)c(O)c3)Oc2c1	(-)-Gallocatechin	"['(-)-Gallocatechin', '3371-27-5', '(2S,3R)-2-(3,4,5-Trihydroxyphenyl)chroman-3,5,7-triol', '(2S,3R)-gallocatechin', 'ent-gallocatechin', '(2S,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol', '(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-chroman-3,5,7-triol', 'CHEBI:71225', 'MFCD01632616', '(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol', ""(2S,3R)-flavan-3,3',4',5,5',7-hexol"", ""(2S,3R)-flavan-3,5,7,3',4',5'-hexol"", '(2S,3R)-(-)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol', '(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol', 'l-Gallocatechin', '4-Gallocatechol', 'C15H14O7', '(-)-Gallocatechol', 'Gallocatechin  (GC)', '(-)-Gallocatechin/GC', 'CHEMBL264167', 'SCHEMBL1742127', 'DTXSID10432358', 'HY-N0521', 'BDBM50373220', 'AKOS015902103', '(-)-Gallocatechin, analytical standard', '(-)-Gallocatechin, >=98% (HPLC)', 'NCGC00390246-01', '1ST15252', 'AC-34046', 'AS-69567', 'CS-0009058', 'J-500978', 'Q-100410', 'Q27139455', '(2R,3S)-2-(3,4,5-trihydroxy-phenyl)chroman-3,5,7-triol', '(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '(?)-GC', '(-)-Gallocatechin', '(-)-Gallocatechin', '3371-27-5']"	306.073953	-1.6321800000000006	missing	mcebio	pluskal_mce_1D2_K16_id
MIERMBQDBLFAFW-UHFFFAOYSA-N	MIERMBQDBLFAFW	CCc1c(C)sc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1C(N)=O	CCc1c(C)sc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1C(N)=O	PI-273	['PI-273', '925069-34-7', '2-({[(4-chlorophenyl)carbonyl]carbamothioyl}amino)-4-ethyl-5-methylthiophene-3-carboxamide', '2-(3-(4-Chlorobenzoyl)thioureido)-4-ethyl-5-methylthiophene-3-carboxamide', '2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide', 'STK355951', 'AKOS000504387', 'MS-26260', 'HY-103489', 'CS-0027993', 'E74176', 'AN-329/43449336', '2-({[(4-chlorobenzoyl)amino]carbonothioyl}amino)-4-ethyl-5-methylthiophene-3-carboxamide', '2-({[(4-chlorobenzoyl)amino]carbothioyl}amino)-4-ethyl-5-methyl-3-thiophenecarboxamide', '2-({[(4-CHLOROPHENYL)FORMAMIDO]METHANETHIOYL}AMINO)-4-ETHYL-5-METHYLTHIOPHENE-3-CARBOXAMIDE', 'PI-273', 'PI-273', '925069-34-7']	381.037246	2.8985700000000003	missing	mcebio	pluskal_mce_1D2_K16_id
UVNHKOOJXSALHN-ILQPJIFQSA-N	UVNHKOOJXSALHN	CC1CCC2C(C)C(OCc3ccc(C(=O)O)cc3)OC3OC4(C)CCC1C32OO4	C[C@H]1[C@@H](OCc2ccc(C(=O)O)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	Artelinic acid	['Artelinic acid', '120020-26-0', 'beta-Artelinic acid', '08X93406PG', 'Artelinate', '4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid', 'UNII-08X93406PG', '.BETA.-ARTELINIC ACID', 'SCHEMBL18674195', 'DTXSID501316558', 'AKOS040732471', 'MS-27319', 'HY-135578', 'CS-0113531', 'NS00116516', 'Q4797402', 'BENZOIC ACID, 4-((((3R,5AS,6R,8AS,9R,10S,12R,12AR)-DECAHYDRO-3,6,9-TRIMETHYL-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL)OXY)METHYL)-', 'I(2)-Artelinic acid', 'G15877', 'Artelinic acid', 'Artelinic acid', '120020-26-0']	418.199153	3.9999800000000034	missing	mcebio	pluskal_mce_1D2_K16_id
QFPLAAZRZNKRRY-GIICLEHTSA-N	QFPLAAZRZNKRRY	CC(C)=CCCC(C(=O)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C	3-DEHYDROTRAMETENOLIC ACID	['3-DEHYDROTRAMETENOLIC ACID', '29220-16-4', '(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid', 'CHEMBL2203608', 'SCHEMBL12710205', 'HY-N2177', 'AKOS030530143', 'MS-28285', 'CS-0019485', 'MFCD22125011', '3beta-Hydroxylanosta-7,9(11),24-trien-21-oic acid', '3beta-Hydroxy-5alpha-lanosta-7,9(11),24-trien-21-oic acid', '3-DEHYDROTRAMETENOLIC ACID', '3-Dehydrotrametenolic acid', '29220-16-4']	454.344695	7.31980000000001	missing	mcebio	pluskal_mce_1D2_K16_id
FPGSEBKFEJEOSA-UMMCILCDSA-N	FPGSEBKFEJEOSA	Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)[nH]2	Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c(=O)[nH]2	3868-31-3	['3868-31-3', '8-Hydroxyguanosine', '8-hydroxy Guanosine', '8-oxo-7,8-dihydroguanosine', 'CHEBI:90031', '2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-8-hydroxy-1H-purin-6(9H)-one', 'Guanosine, 7,8-dihydro-8-oxo-', '8-oxoGuo', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6,8-dione', '7,8-dihydro-8-oxoguanosine', '8-oxoG nucleoside', 'NSC 90393', 'CCRIS 8242', '8-oxo-guanosine', '2-Amino-9-beta-D-ribofuranosylpurine-6,8(1H,9H)-dione', 'SCHEMBL114651', '7,8-dihydro-8-oxo-Guanosine', 'CHEMBL1688964', 'SCHEMBL21814364', 'HMS3649O08', 'Purine-6,8(1H,9H)-dione, 2-amino-9-beta-D-ribofuranosyl-', 'AKOS030241292', 'AKOS030503205', 'HY-113262', 'CS-0059455', 'SR-01000946627', 'Q4644278', 'SR-01000946627-1', 'Purine-6,8(1H,9H)-dione, 2-amino-9-.beta.-D-ribofuranosyl- (7CI,8CI)', 'Purine-6,8(1H,9H)-dione, 2-amino-9-.beta.-delta-ribofuranosyl- (7CI,8CI)', '2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-8-hydroxy-1,9-dihydro-6H-purin-6-one', '2-AMINO-9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-1,7-DIHYDROPURINE-6,8-DIONE', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-1H-purine-6,8-dione', '3868-31-3', '8-Hydroxyguanosine', '3868-31-3']	299.086583	-2.40265	missing	mcebio	pluskal_mce_1D2_K16_id
LXZMHBHEXAELHH-UHFFFAOYSA-N	LXZMHBHEXAELHH	COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1	COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1	Clesacostat	"['Clesacostat', '1370448-25-1', 'PF-05221304', 'CHEMBL4567446', 'PF05221304', ""Benzoic acid, 4-[6-methoxy-4-[[1,4,6,7-tetrahydro-1-(1-methylethyl)-7-oxospiro[5H-indazole-5,4'-piperidin]-1'-yl]carbonyl]-2-pyridinyl]-"", ""Benzoic acid, 4-(6-methoxy-4-((1,4,6,7-tetrahydro-1-(1-methylethyl)-7-oxospiro(5H-indazole-5,4'-piperidin)-1'-yl)carbonyl)-2-pyridinyl)-"", 'Clesacostat [USAN]', 'CLESACOSTAT [INN]', '752DF9PPPI', 'SCHEMBL899298', 'GTPL12242', 'PF-05221304(Clesacostat)', 'PF-05221304(Clesacostat)?', 'EX-A5142', 'BDBM50511112', 's6145', 'AKOS040759728', 'AC-36590', 'TS-09961', 'DB-380460', 'F81260', ""4-(4-(1-Isopropyl-7-oxo-1,4,6,7-tetrahydrospiro[indazole-5,4'-piperidine]-1'-carbonyl)-6-methoxypyridin-2-yl)benzoic acid"", ""4-(4-(1-isopropyl-7-oxo-1,4,6,7-tetrahydrospiro[indazole-5,4'-piperidine]-1'-carbonyl)-6-methoxypyridin-2-yl)benzoicacid"", ""4-(6-Methoxy-4-(7-oxo-1-(propan-2-yl)-1,4,6,7-tetrahydrospiro(indazole-5,4'- piperidine)-1'-carbonyl)pyridin-2-yl)benzoic acid"", ""4-[4-({1-isopropyl-7-oxo-4,6-dihydrospiro[indazole-5,4'-piperidin]-1'-yl}carbonyl)-6-methoxypyridin-2-yl]benzoic acid"", ""4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)pyridin-2-yl]benzoic acid"", ""4-[6-Methoxy-4-[[1,4,6,7-tetrahydro-1-(1-methylethyl)-7-oxospiro[5H-indazole-5,4'-piperidin]-1'-yl]carbonyl]-2-pyridinyl]benzoic acid"", 'Clesacostat', 'PF-05221304', '1370448-25-1']"	502.22162	3.2230300000000014	both	mcebio	pluskal_mce_1D2_K16_id
NUGPMKZYSBKNPU-UHFFFAOYSA-N	NUGPMKZYSBKNPU	CN1CCN(c2nc3c(cccc3F)c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1	CN1CCN(c2nc3c(cccc3F)c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1	2314467-59-7	['2314467-59-7', '8-Fluoro-3-(4-(4-fluorophenoxy)phenyl)-2-(4-methylpiperazin-1-yl)quinazolin-4(3H)-one', 'CHEMBL4437589', 'TRPV4 agonist-1 (free base)', '8-fluoro-3-[4-(4-fluorophenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one', '8-fluoranyl-3-[4-(4-fluoranylphenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one', 'OUN67600', 'TRPV4 agonist-1 free base', 'TRPV4 agonist 36', 'GTPL12554', 'quinazolin-4(3H) derivative 36', 'BDBM50525953', 'AKOS040740462', 'compound 36 [PMID: 30629441]', 'MS-28120', 'HY-114400', 'CS-0084969', 'G17642', '9QM', '2314467-59-7', 'TRPV4 agonist-1 (free base)', '2314467-59-7']	448.171082	3.1840300000000017	positive	mcebio	pluskal_mce_1D2_K16_id
FEDYMSUPMFCVOD-UHFFFAOYSA-N	FEDYMSUPMFCVOD	C=CC1=C(C)c2nc1cc1c(C)c(C=C)c(cc3nc(cc4[nH]c(c2)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C)[nH]1	C=CC1=C(C)c2nc1cc1c(C)c(C=C)c(cc3nc(cc4[nH]c(c2)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C)[nH]1	s5145	['s5145', 'CCG-270058', '15442-64-5', 'Zinc Protoporphyrin', 'Zinc protoporphyrin-9', 'PROTOPORPHYRINATO ZINC', 'PROTOPORPHYRIN IX CONTAINING ZN', 'ZINC PROTOPORPHYRIN IX', 'MFCD00011612', 'AKOS037645160', 'AS-57841', 'C03184', 'Zinc (II) Protoporphyrin IX - CAS 15442-64-5', 'Protoporphyrin IX zinc(II), guanylate cyclase inhibitor', 'zinc;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid', 'Zn(II)-protoporphyrin IX; ZnPP; Zinc Protoporphyrin-9', 's5145', 'Zinc Protoporphyrin', '15442-64-5']	562.258006	6.209520000000005	missing	mcebio	pluskal_mce_1D2_K16_id
BTBHLEZXCOBLCY-QGZVFWFLSA-N	BTBHLEZXCOBLCY	CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2	CCOc1ncc(C)c2c1[C@H](c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2	Finerenone	['Finerenone', '1050477-31-0', 'Kerendia', 'BAY 94-8862', 'Finerenone (BAY 94-8862)', 'BAY94-8862', '(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide', 'UNII-DE2O63YV8R', 'DE2O63YV8R', 'BAY-94-8862', 'DTXSID10146928', '(S)-4-(4-Cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide', '1,6-Naphthyridine-3-carboxamide, 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-1,4-dihydro-2,8-dimethyl-, (4S)-', 'Finerenone [USAN:INN]', 'finerenona', 'finerenonum', 'FINERENONE [INN]', 'FINERENONE [JAN]', 'FINERENONE [USAN]', 'FINERENONE [WHO-DD]', 'Finerenone (JAN/USAN/INN)', 'GTPL8678', 'SCHEMBL8157011', 'DTXCID5069419', 'FINERENONE [ORANGE BOOK]', 'AMY9115', 'WLZ3553', '1,6-Naphthyridine-3-carboxamide, 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-1,4-dihydro-2,8-dimethyl-, (4S)-;1,6-Naphthyridine-3-carboxamide, 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-1,4-dihydro-2,8-dimethyl-, (4S)-', 'BCP24177', 'EX-A2845', 'BAY948862', 'BAY 948862', 'BAY-948862', 'AC-30916', 'MS-26172', 'HY-111372', 'CS-0040097', 'D10633', 'F53302', 'Q21099046', 'BAY94-8862; BAY 94-8862; BAY-94-8862; BAY948862; BAY 948862; BAY-948862', 'J3.584.878I', 'Finerenone', 'Finerenone', '1050477-31-0']	378.169191	1.4614299999999996	missing	mcebio	pluskal_mce_1D2_K17_id
ISFMXVMWEWLJGJ-NZBPQXDJSA-N	ISFMXVMWEWLJGJ	CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13	CC1=C[C@@]2(O)O[C@@]3(CC2=C(C)C)[C@@H](C)CC[C@@H]13	Curcumenol	['Curcumenol', '19431-84-6', '(+)-Curcumenol', '6H-3a,6-Epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S-(3-alpha,3a-alpha,6-alpha,8a-beta))-', '6H-3a,6-Epoxyazulen-6-ol,1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-', '(1S,2S,5S,8R)-2,6-Dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol', 'BRN 3094585', '5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy-', 'DTXSID0058011', 'HMS3885G10', 'HY-N2259', 's3874', 'AKOS030529143', 'CCG-266822', 'AC-34181', 'AS-76068', '1ST161454', 'CS-0019588', 'Q-100237', '(1S,2S,5S,8R)-2,6-DIMETHYL-9-(PROPAN-2-YLIDENE)-11-OXATRICYCLO[6.2.1.0(1),?]UNDEC-6-EN-8-OL', 'Curcumenol6H-3a,6-Epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S-(3-alpha,3a-alpha,6-alpha,8a-beta))-; 6H-3a,6-Epoxyazulen-6-ol,1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-; (1S,2S,5S,8R)-2,6-Dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol', 'Curcumenol', 'Curcumenol', '19431-84-6']	234.16198	3.1765000000000017	missing	mcebio	pluskal_mce_1D2_K17_id
VWFIHGWHMXSTAO-UHFFFAOYSA-N	VWFIHGWHMXSTAO	C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S	C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S	675104-49-1	['675104-49-1', 'DSHS00884', 'SSYA10-001', '3-[(2-nitrophenyl)sulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione', 'DC9CUH9LJY', 'Ssya 10-001', 'MLS001181552', 'CHEMBL1595621', 'SSYA-10-001', 'SMR000567368', '3-((2-Nitrophenyl)sulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione', '2,4-Dihydro-5-(((2-nitrophenyl)thio)methyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione', '3-((2-Nitrophenyl)sulfanylmethyl)-4-(prop-2-enyl)-1H-1,2,4-triazole-5-thione', '3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(((2-nitrophenyl)thio)methyl)-4-(2-propenyl)-', '3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(((2-nitrophenyl)thio)methyl)-4-(2-propen-1-yl)-', 'UNII-DC9CUH9LJY', 'SCHEMBL15398584', 'BDBM61876', 'cid_2807230', 'DTXSID201320083', 'HMS2884A17', 'BDBM50596957', 'CCG-45281', 'AKOS040741674', 'MS-24471', 'HY-113794', 'CS-0065749', 'G17349', 'SR-01000635060-1', '4-allyl-3-[[(2-nitrophenyl)thio]methyl]-1H-1,2,4-triazole-5-thione', '3-[(2-nitrophenyl)sulphanylmethyl]-4prop-2-enyl-1h-1,2,4-triazole-5-thione', '3-[[(2-nitrophenyl)thio]methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione', '675104-49-1', 'DSHS00884', '675104-49-1']	308.040168	2.7838600000000007	both	mcebio	pluskal_mce_1D2_K17_id
JWNPDZNEKVCWMY-VQHVLOKHSA-N	JWNPDZNEKVCWMY	CCOc1c(NC(=O)C=CCN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1	CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1	Neratinib	['Neratinib', '698387-09-6', 'HKI-272', 'Neratinib (HKI-272)', 'Nerlynx', 'HKI 272', 'UNII-JJH94R3PWB', 'JJH94R3PWB', 'PB-272', 'CDP-820', 'PB 272', '(2E)-N-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide', '(E)-N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', 'CHEMBL180022', '(E)-N-(4-((3-Chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', 'CHEBI:61397', 'DTXSID70220132', '698387-09-6 (free base)', 'HKI272', 'WAY-179272', '(2E)-N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', 'N-(4-(3-Chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamide', 'NERATINIB (MART.)', 'NERATINIB [MART.]', '(2e)-n-(4-((3-chloro-4-((pyridin-2-yl)methoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', '(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide', '2-Butenamide, N-(4-((3-chloro-4-(2-pyridinylmethoxy)phenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-, (2E)-', '876310-02-0', 'Neratinib [USAN]', 'Neratinib [USAN:INN]', 'neratinibum', 'Neratinib- Bio-X', '(2E)-N-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', '(2E)-N-[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide', 'NERATINIB [INN]', 'NERATINIB [MI]', 'Neratinib (USAN/INN)', 'NERATINIB [WHO-DD]', 'SCHEMBL571762', 'SCHEMBL571763', 'GTPL5686', 'AMY9255', 'DTXCID70142623', 'EX-A062', 'L10XE45', 'BCPP000151', 'BDBM50161957', 'MFCD09752958', 'NSC757439', 'NSC800803', 's2150', 'WAY-179272-B', 'AKOS005146340', 'AKOS025149637', 'BCP9000984', 'CCG-270036', 'DB11828', 'NSC-757439', 'NSC-800803', 'NCGC00241101-01', 'NCGC00241101-03', 'NCGC00241101-09', 'AC-25073', 'AS-16279', 'BN164645', 'HY-32721', 'N1062', 'NS00069565', 'A25338', 'D08950', 'EN300-7386009', 'Q-101402', 'Q6995920', 'BRD-K85606544-001-01-8', '(2E)-N-[4-[[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide', '(E)-4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(pyridin-2-ylmethoxy)-phenylamino]-3-cyano-7-ethoxy-quinolin-6-yl}-amide', '4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(pyridin-2-ylmethoxy)-phenylamino]-3-cyano-7-ethoxy-quinolin-6-yl}-amide', 'HKI-272; PB272;;(2E)-N-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;HKI-272', 'N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', 'N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide', 'Neratinib(HKI-272)', 'Neratinib - HKI-272', 'EC-000.2260', '(2e)-n-(4-((3-chloro-4-((pyridin-2-yl)methoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide                                              neratinib', 'Neratinib', 'Neratinib', '698387-09-6']	556.198966	3.3279900000000016	both	mcebio	pluskal_mce_1D2_K17_id
TVLSRXXIMLFWEO-UHFFFAOYSA-N	TVLSRXXIMLFWEO	CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1	CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1	Prochloraz	['Prochloraz', '67747-09-5', 'Mirage', 'Octave', 'Prelude', 'Ascurit', 'Sportak', 'Sporgon', 'Mirage (pesticide)', 'N-Propyl-N-(2-(2,4,6-trichlorophenoxy)ethyl)-1H-imidazole-1-carboxamide', 'BTS 40542', 'KI 835', 'BTS 40542-7877', 'N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide', 'N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide', '99SFL01YCL', 'CHEBI:8434', 'DTXSID4024270', 'N-Propyl-N-(2-(2,4,6-trichlorophenoxy)ethyl)imidazole-1-carboxamide', '1H-Imidazole-1-carboxamide, N-propyl-N-(2-(2,4,6-trichlorophenoxy)ethyl)-', 'MFCD00078735', 'Prochloraz 1000 microg/mL in Acetone', 'Dibavit', 'Prochloraz 100 microg/mL in Acetonitrile', 'DTXCID904270', 'Caswell No. 704E', 'prochloraz-Mn', '1H-Imidazole-1-carboxamide, N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-', 'Prochloraz [ISO]', 'Prochloraz [ANSI:BSI:ISO]', 'CAS-67747-09-5', 'EINECS 266-994-5', 'UNII-99SFL01YCL', 'EPA Pesticide Chemical Code 128851', 'PROCHLORAZ [MI]', '1-(N-Propyl-N-(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)imidazole', 'Sportak delta (Salt/Mix)', 'omega-COOH-tetranor-LTE3', 'SCHEMBL22242', 'CHEMBL522782', 'N-propyl-N-(2-(2,4,6-trichlorophenoxy)ethyl)-1H-imidazole', 'AMY22459', 'HY-B0845', 'Tox21_201466', 'Tox21_301179', 'BTS-40542', 'AKOS015843124', 'CE-0231', 'NCGC00163713-02', 'NCGC00163713-03', 'NCGC00163713-04', 'NCGC00163713-05', 'NCGC00163713-06', 'NCGC00255077-01', 'NCGC00259017-01', 'AC-12685', 'SY055264', 'DB-055060', 'CS-0012859', 'NS00010885', 'P2137', 'Prochloraz, PESTANAL(R), analytical standard', 'T72821', 'Q1401484', 'W-104703', 'Prochloraz, certified reference material, TraceCERT(R)', '~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide', 'Procloraz', 'FT-0630772', 'Prochloraz', 'Prochloraz', '67747-09-5']	375.03081	4.139990000000004	positive	mcebio	pluskal_mce_1D2_K17_id
GHOSNRCGJFBJIB-UHFFFAOYSA-N	GHOSNRCGJFBJIB	CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	Candesartan cilexetil	"['Candesartan cilexetil', '145040-37-5', 'Atacand', 'TCV-116', 'Blopress', 'Amias', 'Parapres', 'Kenzen', 'candesartancilexetil', 'CANDESARTAN CILEXTIL', 'TCV 116', 'Candesartan cilexetil [USAN]', 'Ratacand', 'Candesartan Cilexetil-d11', 'NSC-758697', 'UNII-R85M2X0D68', 'DTXSID5020239', 'R85M2X0D68', 'MFCD00871371', 'CHEMBL1014', 'DTXCID50239', 'CHEBI:3348', ""1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate"", 'TCY 116', 'NSC 758697', ""1-(cyclohexyloxycarbonyloxy)ethyl 1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate"", '1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate', 'Candesartan 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester', '1261393-19-4', ""1-(((cyclohexyloxy)carbonyl)oxy)ethyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate"", 'CANDESARTAN CILEXETIL (MART.)', 'CANDESARTAN CILEXETIL [MART.]', 'CANDESARTAN CILEXETIL (USP-RS)', 'CANDESARTAN CILEXETIL [USP-RS]', ""1H-BENZIMIDAZOLE-7-CARBOXYLIC ACID, 2-ETHOXY-1-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-, 1-(((CYCLOHEXYLOXY)CARBONYL)OXY)ETHYL ESTER, (+/-)-"", ""2-ETHOXY-1-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-1H-BENZIMIDAZOLE-7-CARBOXYLIC ACID 1-[[(CYCLOHEXYLOXY)CARBONYL]OXY]ETHYL ESTER"", 'candesartan cilexitil', 'CANDESARTAN CILEXETIL (EP MONOGRAPH)', 'CANDESARTAN CILEXETIL [EP MONOGRAPH]', 'CANDESARTAN CILEXETIL (USP MONOGRAPH)', 'CANDESARTAN CILEXETIL [USP MONOGRAPH]', 'Candesartan 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester', 'Racanda', 'Candesartan hexetil', 'Atacand (TN)', 'Spectrum_001707', 'Candesartan (Cilexetil)', 'Spectrum2_000485', 'Spectrum3_000996', 'Spectrum4_001124', 'Spectrum5_001462', 'Candesartan Celexetil Ester', 'SCHEMBL40831', 'BSPBio_002691', 'Candesartan cilexetil- Bio-X', 'KBioGR_001607', 'KBioSS_002187', ""1-(cyclohexylocarbonyloxy)ethyl-2-ethoxy-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)-1H-benzimidazole-7-carboxylate"", ""1H-Benzimidazolium, 7-carboxy-1-(2-((cyclohexylcarbonyl)oxy)ethyl)-2-ethoxy-1-(2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)-, hydroxide, inner salt, (+-)-"", 'MLS004774127', 'Candesartan cilexetil , 97%', 'SPECTRUM1504261', 'SPBio_000349', 'GTPL8352', 'Candesartan cilexetil (Atacand)', 'KBio2_002187', 'KBio2_004755', 'KBio2_007323', 'KBio3_001911', 'HMS1922J09', 'HMS2093E20', 'HMS3651I08', 'Pharmakon1600-01504261', 'Candesartan cilexetil (JP17/USP)', 'CANDESARTAN CILEXETIL [JAN]', 'BCP22050', 'Tox21_302202', 'AC-204', 'BDBM50318907', 'CANDESARTAN CILEXETIL [VANDF]', 'CCG-39530', 'NSC758697', 's2037', 'AKOS015894954', 'AKOS015920180', 'CANDESARTAN CILEXETIL [WHO-DD]', 'AB07617', 'AM90293', 'BCP9000480', 'CCG-222334', 'DB00796', 'DS-1302', 'KS-1147', 'Candesartan cilexetil, >=98% (HPLC)', 'NCGC00095123-01', 'NCGC00095123-02', 'NCGC00095123-03', 'NCGC00095123-05', 'NCGC00095123-10', 'NCGC00095123-16', 'NCGC00255218-01', '(+-)-1-Hydroxyethyl 2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylate, cyclohexyl carbonate (ester)', ""1-[[(cyclohexyloxy)carbonyl]oxy]ethyl 2-ethoxy-1-[[2'-(1h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-benzimidazole-7-carboxylate"", ""1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-(ethyloxy)-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylate"", ""1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester, (+-)-"", ""2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid 1-cyclohexyloxycarbonyloxy-ethyl ester"", 'BC164274', 'HY-17505', 'SMR003500784', 'SY051248', 'CANDESARTAN CILEXETIL [ORANGE BOOK]', 'SBI-0206767.P001', 'C2635', 'CAS-145040-37-5', 'NS00006138', 'SW220041-1', 'C07709', 'D00626', 'EN300-118698', 'AB01274805-01', 'AB01274805_02', 'AB01274805_03', 'H212/91', 'L006257', 'SR-05000001976', 'Camptothecine, Antibiotic for Culture Media Use Only', 'Q-200786', 'SR-05000001976-1', 'BRD-A65671304-001-02-6', 'BRD-A65671304-001-03-4', 'Q27075664', 'Z1515383338', 'CANDESARTAN 1-(((CYCLOHEXYLOXY)CARBONYL)OXY)ETHYL ESTER [MI]', 'Candesartan cilexetil, European Pharmacopoeia (EP) Reference Standard', 'Candesartan cilexetil, United States Pharmacopeia (USP) Reference Standard', 'Candesartan cilexetil for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Candesartan cilexetil for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Candesartan Cilexetil, Pharmaceutical Secondary Standard; Certified Reference Material', ""(+/-)-1-(cyclohexyloxycarbonyloxy)ethyl 2-ethoxy-1-[2'-(1H-tetrazol-5-yl) biphenyl-4-yl]methylbenzimidazole-7-carboxylate"", ""(+/-)-1-(cyclohexyloxycarbonyloxy)ethyl 2-ethoxy-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methylbenzimidazole-7-carboxylate"", '(+/-)-1-HYDROXYETHYL 2-ETHOXY-1-(P-(O-1H-TETRAZOL-5-YLPHENYL)BENZYL)-7-BENZIMIDAZOLECARBOXYLATE, CYCLOHEXYL CARBONATE (ESTER)', '(+/-)1-HYDROXYETHYL 2-ETHOXY-1-(P-(O-1H-TETRAZOL-5-YLPHENYL)BENZYL)-7-BENZIMIDAZOLECARBOXYLATE, CYCLOHEXYL CARBONATE (ESTER)', ""1-(((Cyclohexyloxy)carbonyl)oxy)ethyl1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate"", ""1-(Cyclohexyloxycarbonyloxy)ethyl-2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazol-7-carboxylate"", ""1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate"", '1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl] methyl]benzimidazole-4-carboxylate', ""1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester"", ""2-Ethoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid 1-cyclohexyloxycarbonyloxy-ethyl ester"", ""2-Ethoxy-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid 1-cyclohexyloxycarbonyloxy-ethyl ester"", ""2-ethoxy-3-[2'-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3h-benzoimidazole-4-carboxylic acid 1-cyclohe"", '1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate', 'Candesartan Cilexetil-[d11]', 'STL451065', 'FT-0602914', ""1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylate"", '1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.', ""2-Ethoxy-1-[2'-(1H-tetrazole-5-yl)-4-biphenylylmethyl]-1H-benzimidazole-7-carboxylic acid 1-(cyclohexyloxycarbonyloxy)ethyl ester"", 'Candesartan cilexetil', 'Candesartan Cilexetil', '145040-37-5']"	610.253983	4.558810000000004	both	mcebio	pluskal_mce_1D2_K17_id
FARXPFGGGGLENU-UHFFFAOYSA-N	FARXPFGGGGLENU	Cn1cc(C2=C(c3coc4c3cc(F)cc4)C(=O)NC2=O)c2cc3c(cc21)OCO3	Cn1cc(C2=C(c3coc4c3cc(F)cc4)C(=O)NC2=O)c2cc3c(cc21)OCO3	9-ING-41	['9-ING-41', '1034895-42-5', 'elraglusib', '3-(5-fluorobenzofuran-3-yl)-4-(5-methyl-5H-[1,3]dioxolo[4,5-f]indol-7-yl)-1H-pyrrole-2,5-dione', 'Elraglusib [USAN]', 'ND1SOF0DLU', '3-(5-fluoro-1-benzofuran-3-yl)-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione', 'CHEMBL483465', '1H-Pyrrole-2,5-dione, 3-(5-fluoro-3-benzofuranyl)-4-(5-methyl-5H-1,3-dioxolo(4,5-F)indol-7-yl)-', '3-(5-fluoro-1-benzofuran-3-yl)-4-{5-methyl-2H,5H-[1,3]dioxolo[4,5-f]indol-7-yl}-2,5-dihydro-1H-pyrrole-2,5-dione', '3-(5-Fluoro-benzofuran-3-yl)-4-(5-methyl-5H-(1,3)dioxolo(4,5-F)indol-7-yl)-pyrrole-2,5-dione', 'UNII-ND1SOF0DLU', 'ELRAGLUSIB [INN]', '9 ing 41', 'SCHEMBL3152351', 'GTPL11412', 'EX-A4074', 'BDBM50267716', 's9602', 'WHO 11553', 'AKOS040741011', 'SB19735', 'compound 26 [PMID: 19338355]', 'MS-26902', 'HY-113914', 'CS-0063319', 'E73486', '3-(5-FLUORO-1-BENZOFURAN-3-YL)-4-(5-METHYL-5H- (1,3)DIOXOLO(4,5-F)INDOL-7-YL)-1H-PYRROLE-2,5-DIONE', '3-(5-fluoro-1-benzofuran-3-yl)-4-{5-methyl-2H-[1,3]dioxolo[4,5-f]indol-7-yl}-1H-pyrrole-2,5-dione', '3-(5-Fluorobenzofuran-3-yl)-4-(5-methyl-5H-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione', '4-(5-methyl-5H-[1,3]dioxolo[4,5-f]-indol-7-yl)-3-(5-fluoro-1-benzofuran-3-yl)-1 h-pyrrole-2,5-dione', 'Elraglusib [WHO-DD]', '9-ING-41', '9-ING-41', '1034895-42-5']	404.08085	1.4684199999999996	missing	mcebio	pluskal_mce_1D2_K17_id
KWIUHFFTVRNATP-UHFFFAOYSA-O	KWIUHFFTVRNATP	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)O	TRIMETHYL GLYCINE	['TRIMETHYL GLYCINE', 'Cystadane', 'carboxymethyl(trimethyl)azanium', 'N,N,N-trimethylglycinium', 'Loramine AMB-13', 'carboxy-N,N,N-trimethylmethanaminium', '6640-00-2', 'CHEBI:41139', 'Aminocoat', 'Betafin', 'Greenstim', 'FinnStim', 'Betafin BP', 'Betafin BCR', '.alpha.-Earleine', '(Carboxymethyl)trimethylammonium hydroxide inner salt', 'FEMA NO. 4223', 'NCGC00015150-03', 'NCGC00015150-04', 'BET', '1-carboxy-n,n,n-trimethyl-methanaminium', 'a-Earleine', 'Acidin Pepsin', 'SR-01000075714', 'Spectrum_001264', 'trimethylbetaine Glycine', '1r9l', '1sw2', '2b4l', 'Spectrum2_000880', 'Spectrum4_000735', 'Spectrum5_001577', 'Lopac-B-3501', '(Trimethylammonio)acetate #', 'NCIOpen2_001196', 'Lopac0_000172', 'BSPBio_002550', 'KBioGR_001030', 'KBioSS_001744', 'AMMONIUM (CARBOXYMETHYL)-TRIMETHYL-PALMITATE', 'CHEMBL95889', 'DivK1c_000642', 'SCHEMBL134333', 'SPBio_000959', 'KBio1_000642', 'KBio2_001744', 'KBio2_004312', 'KBio2_006880', 'DTXSID40859190', 'KWIUHFFTVRNATP-UHFFFAOYSA-O', 'NINDS_000642', 'NSC12179', 'NSC87835', 'BDBM50357226', 'NSC-12179', 'NSC-87835', 'CCG-204267', 'DB04455', 'Betaine, BioUltra, >=99.0% (NT)', 'IDI1_000642', 'NCGC00015150-01', 'NCGC00015150-02', 'NCGC00162080-01', 'SBI-0050160.P003', 'Betaine, >=98% (perchloric acid titration)', 'NS00068580', 'S3755', '1-carboxy-N,N,N-trimethyl-Methanaminium hydroxide', 'Betaine, certified reference material, TraceCERT(R)', 'SR-01000075714-8', 'Q27095239', 'Betaine, United States Pharmacopeia (USP) Reference Standard', '6915-17-9', 'Betaine anhydrous', 'betainium', '1-Carboxy-N,N,N-trimethylmethanaminium inner salt', '590-46-5', 'Betaine (hydrochloride)', 'Betaine hydrochloride', 'Betaine chloride', 'Pluchine', 'Acinorm', 'Acipepsol', 'Acidin', 'Aciventral forte', 'Betaine HCl', 'Lycine hydrochloride', 'Acidogeno', 'Achylin', 'Acidol', 'ACIDINE', 'Acidol-Pepsin', 'Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride', '(Carboxymethyl)trimethylammonium chloride', 'Glycine betaine hydrochloride', 'Glycocollbetaine hydrochloride', 'carboxymethyl(trimethyl)azanium;chloride', 'Betainehydrochloride', 'Acidol hydrochloride', 'Betainum muriaticum', 'Rubrine C hydrochloride', 'NSC-3976', 'NSC-32191', 'Betaine hydrochloride [USP]', 'JK8U8K4D6K', 'DTXSID0044446', 'NSC3976', 'component of Normacid', 'Betaine, hydrochloride', 'Ammonium, (carboxymethyl)trimethyl-, chloride', 'Carboxymethyl-trimethyl-ammonium chloride', '1-Carboxy-N,N,N-trimethylmethanaminium, chloride', 'Glycocoll betain hydrochloride', 'component of Acidol-Pepsin', 'Betaine hydrochloride (USP)', 'DTXCID8024446', 'Muriat', 'Methanaminium,N,N-trimethyl-, chloride', 'CAS-590-46-5', 'CCRIS 3354', 'Clorhidrato de betaina', 'Glykokollbetain-chlorid', 'Glykokollbetain-chlorid [German]', '1-Carboxy-N,N-trimethylmethanaminium, chloride', 'NCGC00094983-01', 'NSC 3976', 'EINECS 209-683-1', 'NSC 32191', 'UNII-JK8U8K4D6K', 'Pepsacid', 'Achyin', 'Euacid', 'AI3-18301', 'Cystdane (TN)', 'Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride (1:1)', 'MFCD00011903', 'carboxymethyl-trimethyl-azanium chloride', 'carboxymethyl(trimethyl)ammonium chloride', '(Carboxymethyl)trimethylammonium hydrochloride', 'SCHEMBL59207', '67332-80-3', 'MLS002153187', 'CHEMBL1201130', 'BETAINUM MURIATICUM [HPUS]', 'HMS2234G11', 'HMS3260D05', 'HMS3373G10', 'Pharmakon1600-01503007', 'HY-N0739', 'NSC32191', 'Tox21_111373', 'Tox21_302142', 'Tox21_500172', 'BETAINE HYDROCHLORIDE [VANDF]', 'NSC758207', 'BETAINE HYDROCHLORIDE [MART.]', 'AKOS015892629', 'BETAINE HYDROCHLORIDE [USP-RS]', 'BETAINE HYDROCHLORIDE [WHO-DD]', 'Tox21_111373_1', '(carboxymethyl)trimethylazanium chloride', 'CCG-221476', 'LP00172', 'NSC-758207', 'NCGC00093655-01', 'NCGC00255967-01', 'NCGC00260857-01', 'AC-34957', 'SMR000326733', 'BETAINE HYDROCHLORIDE [ORANGE BOOK]', 'BETAINE HYDROCHLORIDE [USP IMPURITY]', 'BETAINE HYDROCHLORIDE [USP MONOGRAPH]', 'EU-0100172', 'FT-0622914', '2-hydroxy-2-oxoethyl(trimethyl)azanium chloride', 'A14540', 'B 3501', 'D03103', 'D85123', 'EN300-7405099', 'A832132', 'Q-100682', 'SR-01000075714-1', 'SR-01000075714-3', 'Q27281552', 'TRIMETHYL GLYCINE', 'Betaine (hydrochloride)', '590-46-5']	118.086255	-0.2228000000000001	missing	mcebio	pluskal_mce_1D2_K17_id
DUCCKQSNXPFEGT-UHFFFAOYSA-N	DUCCKQSNXPFEGT	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)cc(N=Cc3ccccc3O)c2c(O)c1	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)cc(N=Cc3ccccc3O)c2c(O)c1	32266-60-7	['32266-60-7', 'Azomethine H', '4-Hydroxy-5-((2-hydroxybenzylidene)amino)naphthalene-2,7-disulfonic acid', 'Azomethine-H', 'azomethine-h monosodium', '4-Hydroxy-5-(salicylidene-amino)-2,7-naphthalenedisulfonic acid', '4-hydroxy-5-[(2-hydroxyphenyl)methylideneamino]naphthalene-2,7-disulfonic acid', '5941-07-1', 'NSC88947', 'NSC-88947', 'EINECS 250-975-3', 'C17H13NO8S2', '?AZOMETHINE H', 'Azomethine-H (>90%)', 'NCIStruc1_001287', 'NCIStruc2_001778', 'SCHEMBL3424506', 'CHEMBL1315316', 'DTXSID00954074', 'DUCCKQSNXPFEGT-UHFFFAOYSA-N', 'YWRFBXPQBUKIHP-UHFFFAOYSA-N', 'NCI88947', 'CCG-37199', 'NCGC00013932', 'STL453813', '4-Hydroxy-5-((2-hydroxybenzylidene)amino)-naphthalene-2,7-disulfonic acid', '4-Hydroxy-5-((2-hydroxybenzylidene)amino)naphthalene-2,7-disulfonicacid', 'AKOS016004513', 'AKOS030242286', '4-hydroxy-5-{[(2-hydroxyphenyl)methylidene]amino}naphthalene-2,7-disulfonic acid', 'NCGC00013932-02', 'NCGC00097041-01', 'NCI60_041974', 'DB-048190', 'NS00089488', 'H11889', 'Q-200667', '1-(salicylideneamino)-8-hydroxynaphthalene-3,6-disulfonic acid', '(E)-4-hydroxy-5-(2-hydroxybenzylideneamino)naphthalene-2,7-disulfonic acid', '4-hydroxy-5-((2-hydroxybenzylidene)amino)-2,7-naphthalenedisulfonic acid', '2,7-Naphthalenedisulfonic acid, 4-hydroxy-5-(((2-hydroxyphenyl)methylene)amino)-', '4-Hydroxy-5-(((2-hydroxyphenyl)methylene)amino)naphthalene-2,7-disulphonic acid', '4-hydroxy-5-{[(E)-(2-hydroxyphenyl)methylidene]amino}naphthalene-2,7-disulfonic acid', '4-Hydroxy-5-{[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}naphthalene-2,7-disulfonic acid', 'ACT06196', 'FT-0622531', 'Azomethine-H (monosodium)', '4-Hydroxy-5-[salicylideneamino]-2,7-naphthalenedisulfonic acid sodium salt', '8-Hydroxy-1-(salicylideneamino)naphthalene-3,6-disulfonic Acid Monosodium Salt', '2,7-Naphthalenedisulfonicacid, 4-hydroxy-5-[[(2-hydroxyphenyl)methylene]amino]-, sodium salt (1:1)', 'Azomethine-H Monosodium Salt', 'CHEMBL2028419', 'HY-D0797', 'MFCD00042050', 'AKOS028109638', 'FD10606', 'AS-81528', 'CS-0012222', '8-Hydroxy-1-(salicylideneamino)naphthalene-3,6-disulfonicAcidMonosodiumSalt', 'SODIUM (E)-4-HYDROXY-5-((2-HYDROXYBENZYLIDENE)AMINO)-7-SULFONAPHTHALENE-2-SULFONATE', 'sodium (E)-4-hydroxy-5-(2-hydroxybenzylideneamino)-7-sulfonaphthalene-2-sulfonate', 'SODIUM 4-HYDROXY-5-[(E)-[(2-HYDROXYPHENYL)METHYLIDENE]AMINO]-7-SULFONAPHTHALENE-2-SULFONATE', '32266-60-7', 'Azomethine-H (monosodium)', '5941-07-1']	423.008258	0.4904200000000001	missing	mcebio	pluskal_mce_1D2_K17_id
DAVCIYWSVYDJKW-UHFFFAOYSA-N	DAVCIYWSVYDJKW	CCCCOc1c(OC)c(C=O)c2CC(O)OC(=O)c2c1	CCCCOc1c(OC)c(C=O)c2CC(O)OC(=O)c2c1	7-BIA	['7-BIA', '1313403-49-4', '7-Butoxy-3-hydroxy-6-methoxy-1-oxo-3,4-dihydroisochromene-5-carbaldehyde', 'GTPL10109', 'AKOS040732346', 'compound 14 [PMID: 30348770]', 'MS-24207', 'PD096307', 'HY-115496', 'CS-0087191', 'G16704', '7-butoxy-3-hydroxy-6-methoxy-1-oxo-3,4-dihydro-1H-2-benzopyran-5-carbaldehyde', '7-BIA', '7-BIA', '1313403-49-4']	294.110338	0.6289500000000001	missing	mcebio	pluskal_mce_1D2_K17_id
AGOYDEPGAOXOCK-KCBOHYOISA-N	AGOYDEPGAOXOCK	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	clarithromycin	['clarithromycin', '81103-11-9', 'Biaxin', '6-O-Methylerythromycin', 'Klaricid', 'Clarithromycine', 'Clathromycin', 'Macladin', 'Klacid', 'Veclam', 'Abbott-56268', 'Erythromycin, 6-O-methyl-', '6-O-Methylerythromycin a', 'Mavid', 'Naxy', 'Clarith', 'Cyllind', 'Kofron', 'Zeclar', 'Clarithromycinum', 'Biaxin XL', 'A-56268', 'Claritromicina', 'TE-031', 'Astromen', 'Bicrolid', 'Clambiotic', 'Claribid', 'Claricide', 'Heliclar', 'Klaciped', 'Mabicrol', 'Abbotic', 'Clacine', 'Cyllid', 'Klarid', 'Klarin', 'Maclar', 'Helas', 'Adel', 'Biaxin filmtab', 'Klax', 'Biaxin HP', 'Biaxin xl filmtab', 'Klaricid Pediatric', 'Clarithromycin identity', 'Klaricid H.P.', 'DRG-0099', 'clarithromycina', 'Clarosip', 'UNII-H1250JIK0A', 'Clarithromycine [INN-French]', 'Clarithromycinum [INN-Latin]', 'Claritromicina [INN-Spanish]', 'Clarithromycin extended release', 'NSC-758704', 'CCRIS 8833', 'CHEBI:3732', 'H1250JIK0A', 'DTXSID3022829', 'HSDB 8055', 'TE031', '6-O-methyl erythromycin', 'O(6)-methylerythromycin', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-ethyl-12,13-dihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', 'DTXCID40820062', 'NSC 758704', 'PREVPAC COMPONENT CLARITHROMYCIN', 'Claridar', 'Claripen', 'Fromilid', 'Clacee', 'Clacid', 'Clarem', 'Clarithromycin [USAN:USP:INN:BAN:JAN]', 'CLARITHROMYCIN COMPONENT OF PREVPAC', 'Crixan', 'Klabax', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione', 'Clarithromycine (INN-French)', 'Clarithromycinum (INN-Latin)', 'Claritromicina (INN-Spanish)', 'CLARITHROMYCIN (MART.)', 'CLARITHROMYCIN [MART.]', 'CLARITHROMYCIN (USP-RS)', 'CLARITHROMYCIN [USP-RS]', 'CLARITHROMYCIN (EP MONOGRAPH)', 'CLARITHROMYCIN (USP IMPURITY)', 'CLARITHROMYCIN [EP MONOGRAPH]', 'CLARITHROMYCIN [USP IMPURITY]', 'CLARITHROMYCIN (USP MONOGRAPH)', 'CLARITHROMYCIN [USP MONOGRAPH]', 'CLARITHROMYCIN IDENTITY (USP-RS)', 'CLARITHROMYCIN IDENTITY [USP-RS]', 'Clarithromycin (USAN:USP:INN:BAN:JAN)', 'CTY', 'SMR000466382', 'CAS-81103-11-9', 'SR-05000001992', '116836-41-0', 'NSC643733', 'Klaricid XL', '(14R)-14-Hydroxyclarithromycin', 'NCGC00095117-01', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione', 'Clarithromycin,(S)', 'Biaxin (TN)', 'Clarithromycin500 mg', 'Spectrum_000089', 'CPD000466382', 'SpecPlus_000559', 'Spectrum2_001668', 'Spectrum3_001667', 'Spectrum4_000629', 'Spectrum5_001729', '6-0-methylerythromycin A', 'Clarithromycin 100 microg/mL in Acetonitrile', 'A56268', 'CLARITHROMYCIN [MI]', 'CHEMBL1741', 'CLARITHROMYCIN [INN]', 'CLARITHROMYCIN [JAN]', 'SCHEMBL38125', 'BSPBio_003453', 'KBioGR_001218', 'KBioSS_000509', 'MLS000759516', 'MLS001201751', 'MLS001424066', 'BIDD:GT0200', 'CLARITHROMYCIN [VANDF]', 'DivK1c_006655', 'SPECTRUM1504231', 'SPBio_001855', 'Lactoferrin B & Clarithromycin', 'Lactoferrin H & Clarithromycin', 'CLARITHROMYCIN [WHO-DD]', 'Clarithromycin (Biaxin, Klacid)', 'Clarithromycin & Interleukin-12', 'CLM & IL-12', 'GTPL10903', 'KBio1_001599', 'KBio2_000509', 'KBio2_003077', 'KBio2_005645', 'KBio3_002673', 'ANX-015', 'J01FA09', 'SDP-015', 'Clarithromycin (JP17/USP/INN)', 'Clarithromycin, >=95% (HPLC)', 'Clarithromycin, >=98% (HPLC)', 'HMS1922H09', 'HMS2051G18', 'HMS2090O11', 'HMS2094M05', 'HMS2231A08', 'HMS3715J17', 'Pharmakon1600-01504231', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dion', 'CLARITHROMYCIN [ORANGE BOOK]', 'Tox21_111429', 'Tox21_202903', 'BDBM50404044', 'CCG-39086', 'LMPK04000014', 'MFCD00865140', 'NSC758704', 's2555', 'AKOS015894242', 'CS-2576', 'DB01211', 'NC00140', 'NCGC00178054-01', 'NCGC00178054-06', 'NCGC00260449-01', 'HY-17508', 'SBI-0206716.P001', 'C2220', 'NS00098550', 'C06912', 'D00276', 'F14975', 'AB00053394-10', 'AB00053394-12', 'AB00053394-13', 'AB00053394_14', 'AB00053394_15', 'A840042', 'Q118551', 'Q-200870', 'SR-05000001992-1', 'SR-05000001992-2', 'BRD-K49668410-001-07-1', 'BRD-K49668410-001-18-8', 'Z1515385076', 'Clarithromycin, European Pharmacopoeia (EP) Reference Standard', 'Clarithromycin, United States Pharmacopeia (USP) Reference Standard', 'Clarithromycin Identity, United States Pharmacopeia (USP) Reference Standard', 'Clarithromycin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Clarithromycin, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3S,4S,5R,6R,8R,10R,11R,12S,13R)-5-(3,4,6-Trideoxy-3-dimethylamino-beta-D-xylo-hexopyranosyloxy)-3-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-11,12-dihydroxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecan-13-olide', '(3R,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacy', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-((2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-4-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-7-methoxy-3,5,7,9,11,13-hexamethyl', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)', '(3R,4S,5S,6R,7R,9R,11S, 12R,13S,14S)-6-{[(2S,3R,4S,6R)- 4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy- 4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-4,6- dimethyloxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1- oxacyclotetradecane-2,10-dione', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-((2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-4-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', 'clarithromycin', 'Clarithromycin', '81103-11-9']	747.476891	2.439700000000004	positive	mcebio	pluskal_mce_1D2_K18_id
IRIAEXORFWYRCZ-UHFFFAOYSA-N	IRIAEXORFWYRCZ	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	Benzyl butyl phthalate	['Benzyl butyl phthalate', '85-68-7', 'BUTYL BENZYL PHTHALATE', 'Sicol', 'Palatinol BB', 'Santicizer 160', 'Butylbenzyl phthalate', 'Unimoll BB', 'Benzyl n-butyl phthalate', 'n-Butyl benzyl phthalate', 'Sicol 160', '1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester', 'Butylbenzylphthalate', 'Phthalic acid, benzyl butyl ester', 'NCI-C54375', 'BBP', 'NSC 71001', 'Butyl phenylmethyl 1,2-benzenedicarboxylate', '2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate', 'DTXSID3020205', 'Benzyl-butylester kyseliny ftalove', 'YPC4PJX59M', 'Phthalic acid, benzylbutyl ester', 'CHEBI:34595', 'MFCD00009440', 'NSC-71001', 'Benzyl Butyl Benzene-1,2-Dicarboxylate', 'NCGC00090780-04', '1,2-Benzenedicarboxylic acid, 1-butyl 2-(phenylmethyl) ester', 'benzylbutylphthalate', 'DTXCID70205', 'Benzyl butylphthalate', 'Caswell No. 125G', 'Spatozoate', 'Phthalic Acid Benzyl Butyl Ester', '1,2-Benzene-3,4,5,6-d4-dicarboxylic acid, butyl phenylmethyl ester', 'CAS-85-68-7', 'Ketjenflex 160', 'CCRIS 104', 'Benzyl butyl phthalate, analytical standard', 'Diacizer D 160', 'Santicizer S 160', 'HSDB 2107', 'EINECS 201-622-7', 'UNII-YPC4PJX59M', 'BRN 2062204', 'Benzyl-butylester kyseliny ftalove [Czech]', 'AI3-14777', 'benzyl-butyl-phthalate', 'Spectrum_001977', '4mg6', 'Benyl n-butyl phthalate', 'SpecPlus_000622', 'Spectrum2_001805', 'Spectrum3_000871', 'Spectrum4_000711', 'Spectrum5_002070', 'WLN: QVR BVO1R', 'EC 201-622-7', 'O2-benzyl O1-butyl benzene-1,2-dicarboxylate', '1, butyl phenylmethyl ester', 'SCHEMBL49678', 'BSPBio_002541', 'KBioGR_001261', 'KBioSS_002543', 'MLS002177799', 'Benzyl butyl phthalate, 98%', 'BIDD:ER0643', 'DivK1c_006718', 'SPBio_001789', '1-Benzyl 2-butyl phthalate #', 'CHEMBL1450327', 'KBio1_001662', 'KBio2_002534', 'KBio2_005102', 'KBio2_007670', 'KBio3_002041', 'HMS3039O09', 'NSC71001', 'Phthalic acid, benzylbutyl ester 1000 microg/mL in Cyclohexane', 'Tox21_202991', 'Tox21_400057', 'CCG-39615', 's5822', 'BUTYL BENZYL PHTHALATE [HSDB]', 'BUTYL BENZYL PHTHALATE [IARC]', 'BUTYL BENZYL PHTHALATE [INCI]', 'AKOS015839717', 'phthalic acid benzyl ester butyl ester', 'CS-W012054', 'HY-W011338', 'NCGC00090780-01', 'NCGC00090780-02', 'NCGC00090780-03', 'NCGC00090780-05', 'NCGC00260536-01', 'SMR001261796', 'NS00009734', 'P0288', 'Q414809', 'Q-101286', 'BRD-K34359596-001-02-1', 'Benzyl butyl phthalate, certified reference material, TraceCERT(R)', '27G', 'butyl phenylmethyl ester', 'Phthalic acid benzyl butyl', 'BBP, Benzyl butyl phthalate', '1-benzyl 2-butyl benzene-1,2-dicarboxylate', 'FT-0655622', 'FT-0662711', 'Benzyl butyl phthalate', 'Benzyl butyl phthalate', '85-68-7']	312.136159	3.836370000000003	positive	mcebio	pluskal_mce_1D2_K18_id
YRKKJHJIWCRNCW-UHFFFAOYSA-N	YRKKJHJIWCRNCW	COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1	COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1	beta-Mangostin	['beta-Mangostin', '20931-37-7', 'b-Mangostin', '1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one', 'CHEMBL261706', '1,6-DIHYDROXY-3,7-DIMETHOXY-2,8-BIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE', '1,6-Dihydroxy-3,7-dimethoxy-2,8-diprenylxanthone', '??Mangostin', 'SCHEMBL3742268', 'DTXSID40420546', 'CHEBI:175406', 'YRKKJHJIWCRNCW-UHFFFAOYSA-N', 'HY-N0941', 'BDBM50241454', '1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)-9H-xanthen-9-one', 'AKOS030526115', 'CS-5295', 'AC-34157', 'MS-27465', 'Q-100264', '(2-methyl-1-propyl-1H-indol-3-yl)(naphthalen-1-yl)methanone', '1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one', '1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one', '1,6-DIHYDROXY-3,7-DIMETHOXY-2,8-BIS(3-METHYLBUT-2-EN-1-YL)XANTHEN-9-ONE', '9H-Xanthen-9-one, 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-', 'FT-0700515', 'A14843', 'β-Mangostin', 'beta-Mangostin', 'beta-Mangostin', '20931-37-7']	424.188589	3.475990000000002	negative	mcebio	pluskal_mce_1D2_K18_id
IFSDAJWBUCMOAH-HNNXBMFYSA-N	IFSDAJWBUCMOAH	CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1	CC[C@H](Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1	Idelalisib	['Idelalisib', '870281-82-6', 'CAL-101', 'Zydelig', 'GS-1101', 'CAL101', 'CAL 101', '(S)-2-(1-((9H-Purin-6-yl)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one', 'Idelalisib (CAL-101)', '1146702-54-6', 'UNII-YG57I8T5M0', 'CAL-101 (Idelalisib, GS-1101)', 'GS 1101', 'YG57I8T5M0', 'CHEBI:82701', '5-Fluoro-3-phenyl-2-((S)-1-(9H-purin-6-ylamino)-propyl)-3H-quinazolin-4-one', '(S)-2-(1-(9H-purin-6-ylamino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one', 'CHEMBL2216870', 'HSDB 8408', 'CAL-101/CAL101', 'Idelalisib; CAL-101', '5-fluoro-3-phenyl-2-((1s)-1-(9h-purin-6-ylamino)propyl)-4(3h)-quinazolinone', '5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one', '4(3H)-QUINAZOLINONE, 5-FLUORO-3-PHENYL-2-((1S)-1-(1H-PURIN-6-YLAMINO)PROPYL)-', '4(3H)-QUINAZOLINONE, 5-FLUORO-3-PHENYL-2-((1S)-1-(9H-PURIN-6-YLAMINO)PROPYL)-', '4(3H)-Quinazolinone,5-fluoro-3-phenyl-2-[(1S)-1-(1H-purin-6-ylamino)propyl]-', '5-fluoro-3-phenyl-2-[(1S)-1-(3H-purin-6-ylamino)propyl]quinazolin-4(3H)-one', '5-Fluoro-3-Phenyl-2-[(1s)-1-(7h-Purin-6-Ylamino)propyl]quinazolin-4(3h)-One', '5-FLUORO-3-PHENYL-2-[(1S)-1-(9H-PURIN-6-YLAMINO)PROPYL]-4(3H)-QUINAZOLINONE', '1453810-72-4', 'Idelalisib [INN]', 'Idelalisib [USAN:INN]', 'idelalisibum', 'Idealisib', 'C22H18FN7O', '5-fluoro-3-phenyl-2-((1S)-1-(3H-purin-6-ylamino)propyl)quinazolin-4(3H)-one', 'Zydelig (TN)', 'IDELALISIB [MI]', 'IDELALISIB [JAN]', 'IDELALISIB [USAN]', 'IDELALISIB [VANDF]', 'IDELALISIB [WHO-DD]', 'MLS006010985', 'Idelalisib (JAN/USAN/INN)', 'SCHEMBL356400', 'GTPL6741', 'IDELALISIB [ORANGE BOOK]', 'SCHEMBL16782604', 'AMY9239', 'EX-A330', 'L01XX47', 'GS-11CAL-101', 'BCPP000307', 'DTXSID701007266', 'BCP02532', 'EX-A1242', 'BDBM50403068', 'MFCD19443647', 'NSC759224', 'NSC762828', 'NSC800771', 's2226', 'AKOS022186334', 'AKOS040744041', 'Idelalisib (CAL-101,GS-1101)', 'BCP9000471', 'CCG-264949', 'CS-0256', 'DB09054', 'NSC-759224', 'NSC-762828', 'NSC-800771', 'CAL-101 (GS-1101)', 'NCGC00262603-01', 'NCGC00262603-02', 'NCGC00262603-04', 'AC-28394', 'AC-36641', 'HY-13026', 'IC489666', 'SMR004702787', 'DB-333007', 'NS00071041', 'SW219823-1', 'A-1138', 'D10560', 'EN300-7412931', 'J-517532', 'Phosphoinositide-3 Kinase Delta Inhibitor CAL-101', 'Q5908266', 'BRD-K60866521-001-01-4', '(S)-5-fluoro-3-phenyl-2-[1-(9H-purin-6-ylamino)-propyl]-3H-quinazolin-4-one', '5-Fluoro-3-phenyl-2-((1S)-1-((7H-purin-6-yl)amino)propyl)quinazolin-4(3H)-one', '5-fluoro-3-phenyl-2-[(1S)-1-[(9H-purin-6-yl)amino]propyl]-3,4-dihydroquinazolin-4-one', '40L', 'CAL-101; GS-1101', 'Idelalisib', 'Idelalisib', '870281-82-6']	415.155686	3.1720200000000016	both	mcebio	pluskal_mce_1D2_K18_id
RXWNCPJZOCPEPQ-NVWDDTSBSA-N	RXWNCPJZOCPEPQ	COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1	COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1	puromycin	"['puromycin', '53-79-2', 'Stylomycin', 'Puromycine', 'Puromicina', 'Puromycinum', 'Stillomycin', 'P-638', '3123L', 'Puromycin dihydrochloride', 'CHEBI:17939', 'GNF-PF-2016', 'CL 13,900', 'CL 13900', 'CL-13900', '4A6ZS6Q2CL', ""3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine"", ""(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine"", 'NSC 3055', 'Puromycin (USAN)', 'PUROMYCIN [USAN]', 'NSC-3055', '3123-L', '9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine', ""Adenosine, 3'-(((2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyl-"", ""Adenosine, 3'-((2-amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyl-, (S)-"", '(S)-2-amino-N-((2S,3S,4R,5R)-5-(6-(dimethylamino)-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)-3-(4-methoxyphenyl)propanamide', 'Achromycin (purine derivative)', 'P 638', 'TCMDC-123493', ""3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine"", ""3'-deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine"", ""3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine"", 'CL 16536', 'NSC3055', '58-58-2', 'Puromycine [INN-French]', 'Puromycinum [INN-Latin]', 'Puromicina [INN-Spanish]', 'UNII-4A6ZS6Q2CL', 'Bacterenomycin', 'Puromycin [USAN:INN:BAN]', ""(S)-3'-[[2-Amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-dimethyladenosine"", ""Adenosine, 3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-dimethyl-"", 'PUY', 'P638', 'PUROMYCIN [INN]', 'PUROMYCIN [MI]', 'Prestwick3_000480', 'Epitope ID:140945', 'PUROMYCIN [WHO-DD]', 'SCHEMBL4570', 'BSPBio_000620', 'BPBio1_000682', 'CHEMBL469912', 'DTXSID8036788', ""3'-(L-.alpha.-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine"", 'RXWNCPJZOCPEPQ-NVWDDTSBSA-N', 'HMS2089F18', 'HY-B1743', 'CL 16,536 (*Dihydrochloride*)', 'BDBM50277158', 'MFCD00866328', 'AKOS030485964', 'CCG-208505', 'CS-6500', 'DB08437', ""6-Dimethylamino-9-(3'-(p-methoxy-L-phenylalanylamino)-beta-D-ribofuranosyl)-purine"", 'Puromycin, 10 mg/ml in distilled water', 'NCGC00179500-01', 'NCGC00179500-07', 'NCGC00179500-14', '(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide', 'AB00514661', 'NS00011702', 'C01610', 'D05653', 'AB00514661-07', 'Q424696', 'BRD-K36007650-001-01-9', 'BRD-K36007650-300-02-3', 'Q27167243', ""Adenosine, 3'-(alpha-amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyl-, L-"", '(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propanamide', '2-amino-N-[5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide', ""Adenosine, 3'-(-amino-p-methoxyhydrocinnamamido)-3'-deoxy-N, N-dimethyl-, dihydrochloride, L-"", 'CL13900', 'Puromycin (dihydrochloride)', 'Puromycin hydrochloride', 'Puromycin 2HCl', 'CL 16,536', 'DTXSID7045861', 'PGN54228S5', 'Puromycin hydrochloride [USAN]', 'Stylomycin hydrochloride', 'CL-16536', '(S)-2-Amino-N-((2S,3S,4R,5R)-5-(6-(dimethylamino)-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)-3-(4-methoxyphenyl)propanamide dihydrochloride', ""Adenosine, 3'-((2-amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyl-, dihydrochloride, (S)-"", 'P 638 dihydrochloride', 'Stylomycin dihydrochloride', '3123L, dihydrochloride', 'Puromycin HCl', 'CL 13,900 dihydrochloride', ""Adenosine, 3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-dimethyl-, dihydrochloride"", 'X 185', 'CL13900 dihydrochloride', 'UNII-PGN54228S5', 'C22H29N7O5.2HCl', 'Puromycin diHCl', 'Puromycin dihydrochloride hydrate', 'NCGC00094893-01', ""Adenosine, 3'-(((2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyl-, dihydrochloride"", 'EINECS 200-387-8', 'MFCD00012691', 'CL16,536', 'AI3-26818', 'puromycine dihydrochloride', 'CAS-58-58-2', 'SCHEMBL4317', 'Puromycin dihydrochloride from Streptomyces alboniger', 'P-638 DIHYDROCHLORIDE', 'CHEMBL2104870', 'DTXCID5025861', 'HY-B1743A', 'CL-13900 DIHYDROCHLORIDE', '(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride', 'EX-A6693', 'Tox21_111352', 'HB4041', 'PUROMYCIN DIHYDROCHLORIDE [MI]', 'AKOS024457973', 'CS-6857', 'FS-5016', 'Puromycin dihydrochloride (animal free)', ""3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine dihydrochloride"", ""3'-[alpha-Amino-p-methoxyhydrocinnamamido]-3'-deoxy-N,N-dimethyladenosine dihydrochloride"", 'P-540', ""3'-(L-.alpha.-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine dihydrochloride"", '5682-30-4', 'Puromycin dihydrochloride.Cell cultured tested', 'A14268', 'D82055', 'A923861', 'Q27286544', ""3'-[?-Amino-p-methoxyhydrocinnamamido]-3'-deoxy-N,N-dimethyladenosine dihydrochloride"", ""3'-[alpha-Amino-p-methoxyhydrocinnamamido]-3'-deoxy-N,N-dimethyladenosine dihydrochloride."", 'Puromycin dihydrochloride from Streptomyces alboniger, >=98% (HPLC), powder', '(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide dihydrochloride', ""(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine dihydrochloride"", ""6-DIMETHYLAMINO-9-(3'-(P-METHOXY-L-PHENYLALANYLAMINO)-3'-DEOXY-.BETA.-D-RIBOFURANOSYL)PURINE DIHYDROCHLORIDE"", ""ADENOSINE, 3'-(((2S)-2-AMINO-3-(4-METHOXYPHENYL)-1-OXOPROPYL)AMINO)-3'-DEOXY-N,N-DIMETHYL-, HYDROCHLORIDE (1:2)"", ""Adenosine, 3'-(alpha-amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyl-, dihydrochloride, L-"", ""Adenosine,3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-dimethyl-,hydrochloride(1:2)"", 'Puromycin dihydrochloride from Streptomyces alboniger, powder, BioReagent, suitable for cell culture', 'CL13900 (dihydrochloride)', 'puromycin', 'Puromycin (dihydrochloride)', '58-58-2']"	471.223017	-2.1198499999999942	both	mcebio	pluskal_mce_1D2_K18_id
IBXPYPUJPLLOIN-UHFFFAOYSA-N	IBXPYPUJPLLOIN	Cc1ncc([N+](=O)[O-])n1C	Cc1ncc([N+](=O)[O-])n1C	dimetridazole	['dimetridazole', '1,2-Dimethyl-5-nitroimidazole', '551-92-8', '1,2-DIMETHYL-5-NITRO-1H-IMIDAZOLE', 'Emtryl', 'Dimetridazol', 'Emtrylvet', 'Emtrymix', 'Unizole Soluble', 'Dimetridazolum', '5-Nitro-1,2-dimethylimidazole', '1H-Imidazole, 1,2-dimethyl-5-nitro-', 'RP 8595', 'Dimetridazole free base', 'Alazol', 'NSC 226253', '1,2-dimethyl-5-nitro-imidazole', '8595 R.P.', 'Imidazole, 1,2-dimethyl-5-nitro-', 'NSC-226253', 'K59P7XNB8X', '551-92-8 (free base)', 'DTXSID5020497', 'MFCD00047046', 'NSC226253', 'Dimetridazole (INN)', 'RP-8595', 'Dimetridazolo', 'DIMETRIDAZOLE [INN]', 'DTXCID30497', 'Dimetridazolo [DCIT]', 'Caswell No. 371A', 'Dimetridazole [INN:BAN]', 'Dimetridazol [INN-Spanish]', 'Dimetridazolum [INN-Latin]', 'CAS-551-92-8', 'CCRIS 997', 'EINECS 209-001-2', 'UNII-K59P7XNB8X', 'EPA Pesticide Chemical Code 371200', 'BRN 0130665', 'Dimetrizadole', 'AI3-27217', 'component of Emtryl', 'DIMETRIDAZOLE [MI]', 'Alazol [veterinary] (TN)', 'SCHEMBL63278', '5-23-05-00058 (Beilstein Handbook Reference)', 'CHEMBL38938', 'DIMETRIDAZOLE [MART.]', 'Imidazole,2-dimethyl-5-nitro-', '1, 2-Dimethyl-5-nitroimidazole', 'CHEBI:141155', '1H-Imidazole,2-dimethyl-5-nitro-', 'HY-B1244', 'WLN: T5N CNJ A1 B1 ENW', 'Tox21_113657', 'Tox21_201618', 'Tox21_302989', 's5541', 'AKOS000121461', 'AM87060', 'CCG-266155', 'CS-4956', 'NCGC00249084-01', 'NCGC00249084-02', 'NCGC00256615-01', 'NCGC00259167-01', '(1R,3S)-(-)-CAMPHORICANHYDRIDE', 'AC-12771', 'D1564', 'D4081', 'EU-0033396', 'NS00000126', 'Dimetridazole 1000 microg/mL in Acetonitrile', 'EN300-21183', 'D07855', 'D78134', 'A830512', 'Dimetridazole, VETRANAL(TM), analytical standard', 'SR-01000944778', 'Q5277356', 'SR-01000944778-1', 'W-105582', 'W-205401', 'Z104493616', '1,2-dimethyl-5-nitroimidazole; dimetridazole; 1,2-dimethyl-5-nitro-1h-imidazole', 'Demetridazole', 'ACT06679', 'BBL028012', 'STL259130', 'FT-0606425', 'FT-0667567', 'dimetridazole', 'Dimetridazole', '551-92-8']	141.053826	0.2013999999999999	positive	mcebio	pluskal_mce_1D2_K18_id
ONUFESLQCSAYKA-UHFFFAOYSA-N	ONUFESLQCSAYKA	CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O	CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O	IPRODIONE	"['IPRODIONE', '36734-19-7', 'Rovral', 'Glycophene', 'Promidione', 'Glycophen', 'Iprodial', 'Verisan', 'Kidan', 'Rovral flo', 'Rovral PM', 'Anfor', 'Rovrol', 'Rovral 50WP', 'Chipco 26019', '3-(3,5-Dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide', '3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide', 'NRC 910', 'LFA 2043', 'Iprodione [ANSI:BSI:ISO]', 'Iprodine', 'ROP 500 F', 'MRC 910', 'RP 26019', '1-Imidazolidinecarboxamide, 3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-', 'FA 2071', '1-Isopropyl carbamoyl-3-(3,5-dichlorophenyl)-hydantoin', 'S3AYV2A6EU', '61840-50-4', 'DTXSID3024154', 'CHEBI:28909', '3-(3,5-Dichlorophenyl)hydantoin-1-carboxylic acid isopropylamide', '3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide', 'MFCD00055353', '3-(3,5-dichloro-2,4,6-trideuteriophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide', '3-(3,5-DICHLOROPHENYL)-2,4-DIOXO-N-PROPAN-2-YL-IMIDAZOLIDINE-1-CARBOXAMIDE', 'Iprodione 10 microg/mL in Cyclohexane', 'Iprodione 100 microg/mL in Cyclohexane', 'Iprodione 100 microg/mL in Acetonitrile', ""'Rovral' HN"", 'DTXCID704154', 'Caswell No. 470A', '3-(3,5-Dichlorophenyl)-1-(1-methylethyl)carbamoylhydantion', '3-(3,5-dichlorophenyl)-1-(1-methylethyl)carbamoylhydantoin', 'glycophen anphor', '26019 rp', 'Rovral HN', 'Iprodione [ISO]', 'CAS-36734-19-7', 'IPCDPH', 'HSDB 6855', '26 019 rp', 'EINECS 253-178-9', 'UNII-S3AYV2A6EU', 'EPA Pesticide Chemical Code 109801', 'BRN 0895003', 'Turbair roval', 'Roval green', 'ROP-500F', 'Roval dust', 'Roval flo', 'CDA roval', 'Roval WP', 'RP-26019', 'IPRODIONE [MI]', 'IPRODIONE [HSDB]', '3-(3,5-Dichlorophenyl)-2,4-dioxo-N-isopropylimidazolidine-1-carboxamide', '3-(3,5-Dichlorophenyl)-N-isopropyl-2,4-dioxo-1-imidazolidinecarboximide (ACN)', 'SCHEMBL22416', '4-Nitrobenzenesulfonylfluoride', '5-24-05-00201 (Beilstein Handbook Reference)', 'BIDD:ER0463', '1-isopropylcarbamoyl-3-(3,5-dichlorophenyl)hydantoin', 'CHIPCO-26019', 'DOP 500F', 'CHEMBL1862887', 'NRC-910', 'AMY22454', 'DNDI1729589', 'HY-B1978', 'LFA-2043', 'Tox21_201676', 'Tox21_300865', '[3-(3,5-Dichlorophenyl)-2,4-dioxoimidazolidinyl]-N-(methylethyl)carboxamide', 'AKOS015907767', 'Iprodione 1000 microg/mL in Acetone', 'FA-2071', 'NCGC00163788-01', 'NCGC00163788-02', 'NCGC00163788-03', 'NCGC00163788-04', 'NCGC00163788-05', 'NCGC00254769-01', 'NCGC00259225-01', '1ST21164', 'AS-14781', 'SY257223', 'DB-048992', 'DB-303806', 'CS-0014077', 'I1148', 'NS00000494', 'Iprodione, PESTANAL(R), analytical standard', 'D96084', 'A823352', 'Q411542', '1-isopropylcarbamoyl-3-(3,5-dichlorophenyl)-hydantoin', '3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-yl-1-imidazolidinecarboxamide', '3-(3,5-Dichlorophenyl)-N-isopropyl-2,4-dioxo-1-imidazolidinecarboxamide #', '[3-(3,5-Dichlorophenyl)-2,4-dioxoimidazolidinyl]-N-(methylethyl)carboxamide, 97%', '3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)-imidazolidine-1-carboxamide', '3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)imidazolidine-1-carboxamide', '3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide, 9CI', '3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxoimidazolidine-1-carboxamide', '3-[3,5-bis(chloranyl)phenyl]-2,4-bis(oxidanylidene)-N-propan-2-yl-imidazolidine-1-carboxamide', 'FT-0630595', 'IPRODIONE', 'Iprodione', '36734-19-7']"	329.033397	2.499390000000001	missing	mcebio	pluskal_mce_1D2_K18_id
MQEPWBMWFIVRPS-ZGSHZZHUSA-N	MQEPWBMWFIVRPS	O=C1CC(OC2OC(CO)C(O)C(O)C2O)CO1	O=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1	Kinsenoside	['Kinsenoside', '151870-74-5', 'CHEMBL4781365', '(+)-Kinsenoside', '(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one', '2(3H)-Furanone, 4-(.beta.-D-glucopyranosyloxy)dihydro-, (R)-', '(4R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXOLAN-2-ONE', '(R)-4-(((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)dihydrofuran-2(3H)-one', 'SCHEMBL17223622', 'DTXSID20164895', 'CHEBI:188580', 'EX-A5530', 'HY-N2292', 'BDBM50565474', 'MFCD11100290', 'AKOS040756468', '3-(r)-beta-d-glucopyranosyloxybutanolide', 'AC-34368', 'MS-23724', 'CS-0019620', '(3R)-5-Oxotetrahydro-3-furanyl beta-D-glucopyranoside', 'Kinsenoside;(+)-Kinsenoside', 'Kinsenoside', 'Kinsenoside', '151870-74-5']	264.084517	-2.8816	negative	mcebio	pluskal_mce_1D2_K18_id
UCFGDBYHRUNTLO-QHCPKHFHSA-N	UCFGDBYHRUNTLO	CCC1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4	topotecan	"['topotecan', '123948-87-8', 'Hycamptamine', 'Topotecan lactone', 'Hycamptin', 'Nogitecan', '(S)-Topotecan', 'Topotecane', 'Topotecanum', 'Topotecane [INN-French]', 'Topotecanum [INN-Latin]', 'Topophore C', 'TopoCED', '9-Dimethylaminomethyl-10-hydroxycamptothecin', 'Topotecan Actavis', 'UNII-7M7YKX2N15', 'NSC-641007', '7M7YKX2N15', 'CCRIS 8163', 'CHEBI:63632', 'HSDB 8213', 'CHEMBL84', 'NSC609699', 'Hycamtin (TN)', 'SK-S-104864-A', 'SKF-104864', ""(S)-10-((Dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (4S)-"", 'Hycamtamine', 'DTXSID3042685', 'FF-10850 (liposomal topotecan)', 'NSC641007', ""(4S)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", ""(S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE"", '9-[(dimethylamino)methyl]-10-hydroxy-(4S)-camptothecin', 'SK&F-104864', 'Topotecane (INN-French)', 'Topotecanum (INN-Latin)', 'Topotecan [INN:BAN]', '(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione', ""(S)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione"", ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-, (S)-"", 'SKF-104864-A', 'SK&F-104864-A', 'TOPOTECANHYDROCHLORIDE', '10-HYDROXY-9-((DIMETHYLAMINO)METHYL)-(20S)-CAMPTOTHECIN', 'CHEMBL1607', 'Topotecan (BAN)', '(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione', ""(S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]-quinoline-3,14(4H,12H)-dione"", ""(S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 10-((DIMETHYLAMINO)METHYL)-4-ETHYL-4,9-DIHYDROXY-, (4S)-"", 'SK&F-S-104864A', 'NSC 609669', 'SR-01000763672', 'SK&F 104864 A', '9-((dimethylamino)methyl)-10-hydroxy-(4S)-camptothecin', 'MFCD00870670', ""(4S)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", ""(s)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)-quinoline-3,14(4H,12H)-dione"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (S)-"", 'SKF-S 104864', 'Topotecanum (Latin)', 'SKF 104864', 'TOPOTECAN [INN]', 'TOPOTECAN [MI]', '123948-88-9', '9 Dimethylaminomethyl 10 hydroxycamptothecin', 'TOPOTECAN [VANDF]', 'SCHEMBL3836', 'TOPOTECAN [WHO-DD]', 'NCIStruc1_001659', 'NCIStruc2_001796', 'BSPBio_002348', 'TOPOTECAN [EMA EPAR]', 'cid_60699', 'GTPL7101', 'DTXCID1022685', 'EX-A834', 'UCFGDBYHRUNTLO-QHCPKHFHSA-N', 'HMS2090B20', 'HMS3715L03', 'BDBM50008935', 'BDBM50034026', 'HSCI1_000228', 's9321', 'AKOS015966792', 'CCG-221171', 'DB01030', 'SMP2_000312', 'SMP2_000327', 'NCGC00014925-02', 'NCGC00014925-03', 'NCGC00014925-04', 'NCGC00014925-07', 'NCGC00014925-10', 'NCGC00014925-24', 'NCGC00178695-01', 'AC-11592', 'AC-34812', 'AS-75098', 'BP-29353', 'HY-13768', 'NCI60_004771', 'dimethylaminomethyl-ethyl-dihydroxy-[?]dione', 'NS00003193', 'dihydroxy(oxo)silane; dioxido(dioxo)molybdenum', 'D08618', 'EN300-117268', 'AB00641837-09', 'AB00641837-11', 'AB00641837-12', 'AB00641837-13', 'AB00641837-14', 'AB00641837_15', 'AB00641837_16', 'A805171', 'A892572', 'Q419953', 'SR-01000763672-3', 'SR-01000763672-4', 'BRD-K55696337-001-03-2', 'BRD-K55696337-003-08-7', 'Z1501485359', '9-((dimethylamino)methyl)-10-hydroxy-(20S)-camptothecin', 'Topotecan hydrochloride hydrate, >=98% (HPLC and enzymatic)', '(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0(2),(1)(1).0?,?.0(1)?,(2)?]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', '(20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(4-Ethyl-4,9-dihydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-10-ylmethyl)-dimethyl-ammonium', ""(S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3'''',4'''':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE"", ""(S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione monohydrochloride; Nogitecan hydrochloride; Hycamtin"", '(S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione; hydrochloride', '(S)-11-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(S)-11-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione; hydrochloride', ""10-dimethylaminomethyl-4-ethyl-4,9-dihydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3'''',4'''':6,7]indolizino[1,2-b]quinoline-3,14-dione"", '10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (Topotecan)', '10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione(Topotecan)', '10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione; hydrochloride', ""1H-Pyrano[3',7]indolizino[1,2-b]quinoline- 3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (4S)-"", '9-Dimethylaminomethyl-10-hydroxycamptothecin.', 'T-161', 'A16815', '(alphaS)-alpha,8-Dihydroxy-1(11H)-oxo-alpha-ethyl-2-(hydroxymethyl)-9-(dimethylaminomethyl)-5,11a-diaza-11aH-benzo[b]fluorene-3-acetic acid 3,2-lactone', '(alphaS)-alpha-Hydroxy-8-oxylato-1(11H)-oxo-alpha-ethyl-2-(hydroxymethyl)-9-(dimethylaminiomethyl)-5,11a-diaza-11aH-benzo[b]fluorene-3-acetic acid 3,2-lactone', '119413-54-6', 'Topotecan (Hydrochloride)', 'TOPOTECAN HYDROCHLORIDE', 'Topotecan Hcl', 'Hycamtin', 'Nogitecan hydrochloride', 'Topotecan monohydrochloride', 'SK&F S-104864-A', 'Evotopin', 'Topotecan hydrochloride [USAN]', 'NSC 609699', 'Topotecan teva', 'Topotecan Hospira', 'SKF 104864A', 'NSC-609699', 'NSC-759263', 'Topotecan (as hydrochloride)', ""(S)-10-((Dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione monohydrochloride"", 'DTXSID1045952', '956S425ZCY', 'SK&F-S-104864-A', 'NCGC00095189-01', 'SKF 104864A; NSC 609669', ""(S)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione hydrochloride"", ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-, monohydrochloride, (S)-"", 'Nogitecan hydrochloride (JAN)', 'Topotecan hydrochloride (USAN)', 'DTXCID9025952', 'SKF 104864A (Hydrochloride);NSC 609669 (Hydrochloride)', 'Hycamptamine hydrochloride', 'NOGITECAN HYDROCHLORIDE [JAN]', 'SMR000466344', 'CAS-119413-54-6', 'DRG-0288', 'potactasol', 'Evotropin', 'UNII-956S425ZCY', 'nogitecan HCl', 'MFCD00866235', 'Potactasol (TN)', ""(S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Hydrochloride"", 'Topotecan Hydrocholoride', 'Topotecan HCl - Hycamtin', 'SCHEMBL7247', 'Hycamtin (TN) (GlaxoSmith)', 'MLS000759456', 'MLS001401447', 'SPECTRUM1505820', 'SKFS 104864A', 'HMS1922H22', 'Pharmakon1600-01505820', ""10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione hydrochloride"", 'AMY24931', 'BCP00930', 'SKF-104864A', 'SKF-S 104864-A', 'TOPOTECAN HYDROCHLORIDE [MI]', 'Tox21_111478', 'CCG-37460', 'HY-13768A', 'NCGC00014925', 'NCI609699', 'NK-211', 'NSC759263', 's1231', 'AKOS015900415', 'SK&F 104864-A', 'Tox21_111478_1', 'AC-1551', 'CS-1498', 'KS-1410', 'NC00177', 'NSC 759263', 'TOPOTECAN HYDROCHLORIDE [MART.]', 'TOPOTECAN HYDROCHLORIDE [VANDF]', 'TOPOTECAN HYDROCHLORIDE [USP-RS]', 'TOPOTECAN HYDROCHLORIDE [WHO-DD]', 'NCGC00014925-06', 'NCGC00095189-02', 'NCGC00095189-03', 'SW197557-5', 'T-160', 'T2795', 'TOPOTECAN HYDROCHLORIDE [ORANGE BOOK]', 'D02168', 'E-89/001', '9-Dimethylaminomethyl-10-hydroxycamptothecin, HCl salt', 'Q27271753', '9-[(DIMETHYLAMINO)METHYL]-10-HYDROXY-(20S)-CAMPTOTHECIN, HCL', ""(4S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4',6-7]INDOLIZINO[1,2-B]QUINOLINE-3,14(4H,12H)-DIONE"", ""(4S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLINE-3,14(4H,12H)-DIONEHYDROCHLORIDE (1:1)"", ""(S)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dionehydrochloride"", '(S)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano[3,4:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione hydrochloride', ""(S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLINE-3,14(4H,12H)-DIONEMONOHYDROCHLORIDE"", ""(S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[l,2-b]quinoline-3,14(4H,12H)-dione monohydrochloride"", ""1H-Pyrano[3',7]indolizino[1,2-b]quinoline- 3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, monohydrochloride, (4S)-"", 'SKF 104864A (Hydrochloride); NSC 609669 (Hydrochloride)', 'topotecan', 'Topotecan (Hydrochloride)', '119413-54-6']"	421.163771	1.2569999999999997	both	mcebio	pluskal_mce_1D2_K18_id
IOYZYMQFUSNATM-UHFFFAOYSA-N	IOYZYMQFUSNATM	CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1	CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1	thonzonium	['thonzonium', 'Tonzonium', 'Thonzonium ion', 'Thonzonium cation', 'UNII-Z05ZE98FV8', 'Z05ZE98FV8', '25466-36-8', 'N-(2-((4-Methoxybenzyl)(pyrimidin-2-yl)amino)ethyl)-N,N-dimethylhexadecan-1-aminium', 'NCGC00016507-01', 'CAS-553-08-2', 'Thonizide', 'Prestwick0_000925', 'Prestwick1_000925', 'Prestwick2_000925', 'Prestwick3_000925', 'TONZONIUM [WHO-DD]', 'BSPBio_000830', 'cid_11102', 'SPBio_003009', 'BPBio1_000914', 'SCHEMBL5990893', 'CHEMBL1201322', 'DTXSID8048232', 'BDBM59083', 'CHEBI:94514', 'DB09552', 'hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium', 'NCGC00016507-02', 'NCGC00016507-03', 'AB00513967', 'NS00070382', 'AB00513967_12', 'AB00513967_13', 'Q27166363', 'hexadecyl-[2-[(4-methoxyphenyl)methyl-(2-pyrimidinyl)amino]ethyl]-dimethylammonium', 'Hexadecyl[2-[(p-methoxybenzyl)-2-pyrimidinylamino]ethyl]dimethylaminium', '553-08-2', 'Thonzonium (bromide)', 'THONZONIUM BROMIDE', 'Thonzide', 'Tonzonium bromide', 'NC 1264', 'NSC-5648', 'Tonzonium bromide [INN]', 'Thonzonium bromide [USAN]', 'JI2B19CR0R', 'MLS002154065', 'N-(2-((4-Methoxybenzyl)(pyrimidin-2-yl)amino)ethyl)-N,N-dimethylhexadecan-1-aminium bromide', 'DTXSID1045326', 'hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium;bromide', 'NC-1264', 'SMR001233380', 'Tonzonium bromide (INN)', 'Hexadecyl(2-((p-methoxybenzyl)-2-pyrimidinylamino)ethyl)dimethylammonium bromide', 'Hexadecyl(2-[(p-methoxybenzyl)-2-pyrimidinylamino]ethyl)dimethylammonium bromide', 'Thonzonium Bromide (USAN)', 'DTXCID9025326', 'Tonzonii bromidum', 'HEXADECYL[2-([P-METHOXYBENZYL]-2-PYRIMIDINYLAMINO)ETHYL]DIMETHYL-AMMONIUM BROMIDE', '1-Hexadecanaminium, N-(2-(((4-methoxyphenyl)methyl)-2-pyrimidinylamino)ethyl)-N,N-dimethyl-, bromide', 'Bromuro de tonzonio', 'Bromure de tonzonium', 'SR-01000841261', 'UNII-JI2B19CR0R', 'Tonzoniumbromid', 'Nebair', 'Tonzonii bromidum [INN-Latin]', 'Thonzonium bromide [USAN:USP]', 'Hexadecyl[2-[(p-methoxybenzyl)-2-pyrimidinylamino]ethyl]dimethylammonium bromide', 'Bromure de tonzonium [INN-French]', 'Bromuro de tonzonio [INN-Spanish]', 'Thonzide (TN)', 'NSC 5648', 'EINECS 209-032-1', 'SCHEMBL60801', 'REGID_for_CID_11102', 'THONZONIUM BROMIDE [MI]', 'CHEMBL1200883', 'NSC5648', 'TONZONIUM BROMIDE [MART.]', 'HMS1570J12', 'HMS2097J12', 'HMS2234H11', 'HMS3714J12', 'Pharmakon1600-01503873', 'THONZONIUM BROMIDE [VANDF]', 'TONZONIUM BROMIDE [WHO-DD]', 'HY-B1246', 'THONZONIUM BROMIDE [USP-RS]', 'Tox21_110463', 'NSC760359', 'AKOS026750378', 'Tox21_110463_1', 'CCG-213228', 'CS-4957', 'NSC-760359', 'SB60438', 'THONZONIUM BROMIDE [ORANGE BOOK]', 'NCGC00016507-05', 'MS-30532', 'D02140', 'F85275', 'COLY-MYCIN S COMPONENT THONZONIUM BROMIDE', 'A913807', 'EN300-18386592', 'Q7795979', 'SR-01000841261-2', 'SR-01000841261-3', 'THONZONIUM BROMIDE COMPONENT OF COLY-MYCIN S', 'Cetyl[2-[(p-methoxybenzyl)-2-pyrimidinylamino]ethyl]dimethylammonium bromide', 'Ammonium, hexadecyl(2-((p-methoxybenzyl)-2-pyrimidinylamino)ethyl)dimethyl-, bromide', 'hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide', 'HEXADECYL[2-([P-METHOXYBENZYL]-2-PYRIMIDINYLAMINO)ETHYL]DIMETHYL-AMMONIUMBROMIDE', 'thonzonium', 'Thonzonium (bromide)', '553-08-2']	511.437039	7.151770000000008	positive	mcebio	pluskal_mce_1D2_K18_id
WKEDVNSFRWHDNR-UHFFFAOYSA-N	WKEDVNSFRWHDNR	O=C(Nc1ccccc1)c1ccccc1O	O=C(Nc1ccccc1)c1ccccc1O	SALICYLANILIDE	['SALICYLANILIDE', '87-17-2', '2-Hydroxy-N-phenylbenzamide', 'N-Phenylsalicylamide', 'Salinidol', 'Salinide', 'Benzamide, 2-hydroxy-N-phenyl-', '2-Hydroxybenzanilide', 'Salicylanilid', 'Salifebrin', 'Ansadol', 'Salicylic acid anilide', 'Salnide', 'Aseptolan', 'Hyanilid', 'Shirlan', 'o-Hydroxybenzanilide', 'Shirlan Extra', 'Sherstat SLN', 'Shirlan AG', '2-N-Phenylcarboxamidophenol', 'Anilid kyseliny salicylove', 'MFCD00002212', 'NSC 14881', '2-Hydroxy-N-phenyl-benzamide', 'WR 10019', 'LHP8NEY345', 'ASK', 'DTXSID7021784', 'CHEBI:239133', 'NSC-14881', 'Shirlan (VAN)', 'Caswell No. 730', 'Salicylanilide [NF]', 'Anilid kyseliny salicylove [Czech]', 'EINECS 201-727-8', 'UNII-LHP8NEY345', 'EPA Pesticide Chemical Code 077407', 'BRN 1108135', 'AI3-08114', 'Salicylanilide, 98%', 'SpecPlus_000935', 'WLN: QR BVMR', 'Spectrum5_000937', 'CBMicro_016731', '2-Phenylaminocarbonylphenol', 'SALICYLANILIDE [MI]', 'Cambridge id 5305868', 'Oprea1_853375', '4-12-00-00906 (Beilstein Handbook Reference)', 'MLS000105638', 'CHEMBL82970', 'DivK1c_007031', 'SCHEMBL152221', 'DTXCID501784', 'SALICYLANILIDE [WHO-DD]', 'SCHEMBL14051034', 'KBio1_001975', '2-Hydroxy-N-phenylbenzamide (1)', 'BDBM234300', 'HMS2091A21', 'HMS2401B23', 'HMS3652N07', 'Pharmakon1600-00300618', 'CCG-5616', 'HY-B1408', 'NSC14881', 'Tox21_301301', 'NSC755836', 's4187', 'AKOS000119673', 'CS-7965', 'NSC-755836', 'WR10019', 'CAS-87-17-2', 'NCGC00076924-01', 'NCGC00076924-03', 'NCGC00257535-01', 'BS-18197', 'SMR000102616', 'SY048264', 'BIM-0016643.P001', 'SBI-0016643.P004', 'NS00008110', 'S0007', 'SW219188-1', 'EN300-18540', 'C18915', 'D78245', 'AB00053159_10', 'AB00053159_11', 'A923036', 'Q3469751', 'W-104040', 'BRD-K83036479-001-04-3', 'Z68084595', 'InChI=1/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16', 'SLI', 'STL477629', 'FT-0690167', 'FT-0690183', 'SALICYLANILIDE', 'Salicylanilide', '87-17-2']	213.078979	1.7467700000000002	negative	mcebio	pluskal_mce_1D2_K19_id
NGSWKAQJJWESNS-ZZXKWVIFSA-N	NGSWKAQJJWESNS	O=C(O)C=Cc1ccc(O)cc1	O=C(O)/C=C/c1ccc(O)cc1	p-coumaric acid	"['p-coumaric acid', '4-Hydroxycinnamic acid', '501-98-4', 'p-Hydroxycinnamic acid', 'trans-4-Hydroxycinnamic acid', '4-Coumaric acid', '7400-08-0', 'trans-p-Coumaric acid', 'p-Cumaric acid', 'p-Hydroxy-cinnamic acid', '3-(4-hydroxyphenyl)acrylic acid', 'Para-Coumaric acid', 'Naringeninic acid', 'Hydroxycinnamic acid', '(E)-p-Coumaric acid', 'trans-4-coumaric acid', 'trans-p-Coumarinic acid', '(E)-3-(4-Hydroxyphenyl)acrylic acid', 'Cinnamic acid, p-hydroxy-', '(E)-p-Hydroxycinnamic acid', ""4'-hydroxycinnamic acid"", 'trans-p-Hydroxycinnamic acid', '2-propenoic acid, 3-(4-hydroxyphenyl)-, (2E)-', 'p-Hydroxyphenylacrylic acid', '3-(4-Hydroxyphenyl)-2-propenoic acid', '(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid', '4-coumarate', 'Cinnamic acid, p-hydroxy-, (E)-', 'trans-p-Hydroxycinnamate', '2-Propenoic acid, 3-(4-hydroxyphenyl)-', '(E)-3-(4-Hydroxyphenyl)-2-propenoic acid', '(E)-3-(4-hydroxyphenyl)prop-2-enoic acid', '4-Hydroxycinnamate', '(2E)-3-(4-hydroxyphenyl)acrylic acid', 'beta-(4-Hydroxyphenyl)acrylic acid', 'NSC 59260', 'trans-4-hydroxycinnamate', 'UNII-IBS9D1EU3J', 'IBS9D1EU3J', 'EINECS 231-000-0', 'Para coumaric acid', '(E)-4-hydroxycinnamic acid', '3-(4-hydroxyphenyl)prop-2-enoic acid', 'NSC 674321', 'p-coumarate', '2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)-', 'BRN 2207381', 'BRN 2207383', 'CHEBI:32374', 'ORISTAR PCA', 'parahydroxycinnamic acid', 'MFCD00004399', 'NSC-59260', 'NSC-674321', '4-hydroxy cinnamic acid', 'CHEMBL66879', 'PARA HYDROXYCINNAMIC ACID', '1261170-80-2', 'beta-[4-Hydroxyphenyl]acrylic acid', '0-10-00-00297 (Beilstein Handbook Reference)', '4-10-00-01005 (Beilstein Handbook Reference)', 'NSC674321', 'trans-p-coumarate', 'Dehydroepiandrosterone-[D6] (CertiMass solution)', '3-(4-hydroxyphenyl)acrylate', '.beta.-[4-Hydroxyphenyl]acrylic acid', 'trans-HPPA', '(E)-3-[4-hydroxyphenyl]-2-propenoic acid', '4-coumaric acid, (E)-isomer', '4-Hydroxycinnamicacid', 'trans-p-Cumaric Acid', '4-Hydroxycinamic acid', '.BETA.-(4-HYDROXYPHENYL)ACRYLIC ACID', '2-Propenoic acid, 3-(4-hydroxyphenyl)-, (Z)-', 'CHEBI:36090', 'hydroxycinnamate', 'Para coumarate', 'p-coumaric-acid', 'Para-Coumarate', 'p-Cumarate', 'naringeninic-acid', 'p-Hydroxycinnamate', '4qem', 'Coumaric acid, p-', ""4'-Hydroxycinnamate"", '4-Hydroxy cinnamate', 'p-Coumaric acid,trans', 'p-Coumaric acid 98%', '4f8j', 'p-Coumaric acid, trans', '4-Hydroxyphenylpropenoate', '(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid', ""trans-3-(4'-hydroxyphenyl)-2-propenoic acid"", 'bmse000150', 'bmse000591', 'bmse010208', 'trans-4-HydroxycinnamicAcid', 'b-[4-Hydroxyphenyl]acrylate', 'SCHEMBL39106', 'p-hydroxycinnamic acid (M4)', 'MLS001066419', 'p-Hydroxycinnamic acid, trans', 'P-COUMARIC ACID [MI]', 'beta-[4-Hydroxyphenyl]acrylate', 'BDBM4374', 'GTPL5787', 'SODIUM2,4-PENTANEDIONATE', 'b-[4-Hydroxyphenyl]acrylic acid', 'trans-p-HydroxyzimtsA currencyure', 'DTXSID30901076', 'P-COUMARIC ACID [WHO-DD]', 'HMS1409E10', '3-(4-Hydroxyphenyl)-2-propenoate', 'HYDROXYCINNAMIC ACID [INCI]', 'BCP22803', 'HY-N2391', 'NSC59260', 'STR06515', '4-HYDROXYPHENYLPROPENOIC ACID', 'Cinnamic acid, 4-hydroxy-, trans-', 'AC7957', 'CK2547', 's4759', 's9564', 'AKOS000120685', 'p-Coumaric acid;p-Hydroxycinnamic acid', 'BCP9001042', 'CCG-266309', 'CS-W020394', 'DB04066', 'p-Coumaric acid, >=98.0% (HPLC)', '(E)-3-(4-hydroxyphenyl)prop-2-enoate', 'NCGC00246974-01', '1ST40051', '50940-26-6', 'AC-10318', 'AC-34130', 'AC-34133', 'AS-12000', 'BP-13278', 'SMR000112201', '(E)-3-(4-hydroxyphenyl)prop-2-enoicacid', 'trans-p-Coumaric acid, analytical standard', 'AM20050138', 'NS00068187', 'EN300-17292', 'A19490', 'C00811', 'Q99374', '(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid #', 'A828008', 'AE-562/40414679', 'trans-p-Coumaric acid 1000 microg/mL in Acetone', 'Q-100560', 'W-104438', 'Z56911963', '0C1BFF2D-2CF7-4FC1-9F76-3268C2C7F783', 'F2191-0188', 'p-Coumaric acid, primary pharmaceutical reference standard', '(E)-3-(4-hydroxyphenyl)prop-2-enoate;Trans-4-Hydroxycinnamic Acid', 'InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3', 'BBL012226', 'STL163567', 'A14559', 'p-coumaric acid', 'p-Hydroxycinnamic acid', '7400-08-0']"	164.047344	0.97288	negative	mcebio	pluskal_mce_1D2_K19_id
GGXRLUDNGFFUKI-ORGXJRBJSA-N	GGXRLUDNGFFUKI	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	Ac-DEVD-pNA	['Ac-DEVD-pNA', '189950-66-1', 'N-Acetyl-Asp-Glu-Val-Asp p-nitroanilide', 'MFCD00792707', 'Z-VDVAD-pNA?', 'N-Acetyl-Asp-Glu-Val-Asp-pna', 'SCHEMBL2028887', 'GGXRLUDNGFFUKI-ORGXJRBJSA-N', 'Ac-DEVD-pNA(Caspase-3 Substrate)', 'N-acetyl-asp-glu-val-asp-p-nitroanilide', '(4S,7S,10S,13S)-7-(2-carboxyethyl)-4-(carboxymethyl)-10-isopropyl-13-(4-nitrophenylcarbamoyl)-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oic acid', 'BP-23537', 'CS-0449396', 'A12192', 'N-Acetyl-Asp-Glu-Val-Asp p-nitroanilide, >=97% (HPLC), powder', 'L-Asparagine,N-acetyl-L-a-aspartyl-L-a-glutamyl-L-valyl-N-(4-nitrophenyl)-(9CI)', '(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid', '(4S,7S,10S,13S)-7-(2-carboxyethyl)-4-(carboxymethyl)-10-isopropyl-13-((4-nitrophenyl)carbamoyl)-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oic acid', 'Z-VDVAD-pNA', 'Ac-DEVD-pNA', 'Ac-DEVD-pNA', '189950-66-1']	638.218385	-1.798619999999992	both	mcebio	pluskal_mce_1D2_K19_id
BWAKMLKESHKOHK-UHFFFAOYSA-N	BWAKMLKESHKOHK	CCCCC1CCN(CCCN2C(=O)COc3c2ccc(F)c3)CC1	CCCCC1CCN(CCCN2C(=O)COc3c2ccc(F)c3)CC1	AC260584	['AC260584', '560083-42-3', 'AC-260584', '4-[3-(4-butylpiperidin-1-yl)propyl]-7-fluoro-1,4-benzoxazin-3-one', '4-(3-(4-Butylpiperidin-1-yl)propyl)-7-fluoro-4H-benzo(1,4)oxazin-3-one', 'CHEMBL2022960', 'M4PN46N313', 'AC 260584', '2H-1,4-Benzoxazin-3(4H)-one, 4-(3-(4-butyl-1-piperidinyl)propyl)-7-fluoro-', 'UNII-M4PN46N313', '4-[3-(4-Butylpiperidin-1-yl)propyl]-7-fluoro-4H-benzo[1,4]oxazin-3-one', 'BWAKMLKESHKOHK-UHFFFAOYSA-N', 'GTPL334', 'SCHEMBL4069821', 'BDBM50382122', 'AKOS040741024', 'CS-6425', 'MS-25378', 'HY-100336', 'G15950', 'Q27074131', '4-[3-(4-butylpiperidin-1-yl)-propyl]-7-fluoro-4H-benzo[1,4]oxazin-3-one', 'AC260584', 'AC260584', '560083-42-3']	348.221306	3.0003800000000016	positive	mcebio	pluskal_mce_1D2_K19_id
SUYUTNCKIOLMAJ-UHFFFAOYSA-N	SUYUTNCKIOLMAJ	O=C(Nc1cc(Cl)ccc1)c1ccccn1	O=C(Nc1cc(Cl)ccc1)c1ccccn1	61350-00-3	['61350-00-3', 'VU 0364770', 'VU0364770', 'N-(3-chlorophenyl)picolinamide', 'N-(3-chlorophenyl)pyridine-2-carboxamide', 'N-(3-chlorophenyl)-2-pyridinecarboxamide', 'C12H9ClN2O', 'CHEMBL556667', 'MFCD00548412', 'cid_836002', 'GTPL6234', 'SCHEMBL2530324', 'DTXSID00356877', 'HMS3651P19', 'HMS3884L20', 'BCP19097', 'EX-A1099', 'BDBM50293743', 'HB0640', 's2862', 'AKOS003020541', 'CCG-266813', 'CS-6072', 'AC-32759', 'AS-56201', 'SY122460', 'DB-308577', 'HY-100588', 'N-(3-chloro-phenyl)-pyridine-2-carboxamide', 'SW219537-1', 'VU-0364770', 'VU 0364770?', 'VU0364770-1', 'A913490', 'EN300-11595327', 'Q27089187', 'BK0', 'MFCD06394755', '61350-00-3', 'VU0364770', '61350-00-3']	232.040341	2.5519800000000004	positive	mcebio	pluskal_mce_1D2_K19_id
YNFDIGJKJPNFFD-SJORKVTESA-N	YNFDIGJKJPNFFD	CCC(=O)NC1CCC(C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1	CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1	1291779-76-4	['1291779-76-4', 'BI-99179', 'BI 99179', 'S2JB42BBP5', 'UNII-S2JB42BBP5', 'BI99179', 'CHEMBL1834184', '(1R,3S)-3-Propionylaminocyclopentanecarboxylic acid N-(4-(benzoxazol-2-yl)phenyl)-N-methylamide', '(1R,3S)-N-(4-(2-Benzoxazolyl)phenyl)-N-methyl-3-((1-oxopropyl)amino)cyclopentanecarboxamide', '(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide', '(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide', 'Cyclopentanecarboxamide, N-(4-(2-benzoxazolyl)phenyl)-N-methyl-3-((1-oxopropyl)amino)-, (1R,3S)-', 'Cyclopentanecarboxamide, N-[4-(2-benzoxazolyl)phenyl]-N-methyl-3-[(1-oxopropyl)amino]-, (1R,3S)-', 'SCHEMBL12799206', 'DTXSID201336351', 'BDBM50354699', 'AKOS040741336', 'HY-16100', 'MS-26533', 'CS-0006139', 'EN300-247656', 'G14266', '(1R,3S)-N-(4-(Benzo[d]oxazol-2-yl)phenyl)-N-methyl-3-propionamidocyclopentanecarboxamide', '(1R,3S)-N-[4-(1,3-Benzoxazol-2-yl)phenyl]-N-methyl-3-(propionylamino)cyclopentanecarboxamide', '1291779-76-4', 'BI 99179', '1291779-76-4']	391.189592	2.963450000000001	positive	mcebio	pluskal_mce_1D2_K19_id
RSKQGBFMNPDPLR-UHFFFAOYSA-N	RSKQGBFMNPDPLR	CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1	CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1	Niaprazine	['Niaprazine', '27367-90-4', 'Nopron', '1709 CERM', 'N-(4-(4-(4-FLUOROPHENYL)PIPERAZIN-1-YL)BUTAN-2-YL)NICOTINAMIDE', 'Niaprazine, (+)-', 'Niaprazine, (-)-', '1709CERM; Nopron', 'R2H3YN6E3L', 'N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]pyridine-3-carboxamide', '1709CERM', '5QKW305N9F', '1709-CERM', 'Niaprazine (INN)', 'N-(3-(4-(4-Fluorophenyl)-1-piperazinyl)-1-methylpropyl)-3-pyridinecarboxamide', 'J10.716F', 'NIAPRAZINE [INN]', '1346Q758L9', 'Nicotinamide, N-(3-(4-(p-fluorophenyl)-1-piperazinyl)-1-methylpropyl)-', '3-Pyridinecarboxamide, N-(3-(4-(4-fluorophenyl)-1-piperazinyl)-1-methylpropyl)-', '119328-74-4', 'Niaprazina', 'Niaprazinum', 'Niaprazine [INN:DCF]', 'Niaprazinum [INN-Latin]', 'Niaprazina [INN-Spanish]', '3-Pyridinecarboxamide, N-(3-(4-(4-fluorophenyl)-1-piperazinyl)-1-methylpropyl)-, (+)-', '3-Pyridinecarboxamide, N-(3-(4-(4-fluorophenyl)-1-piperazinyl)-1-methylpropyl)-, (-)-', '119306-37-5', 'EINECS 248-431-5', 'UNII-R2H3YN6E3L', 'BRN 0844157', 'N-{4-[4-(4-Fluorophenyl)piperazin-1-yl]butan-2-yl}pyridine-3-carboxamide', 'Nopron (TN)', 'NIAPRAZINE [MI]', 'N-(3-(4-(p-Fluorophenyl)-1-piperazinyl)-1-methylpropyl)nicotinamide', 'NIAPRAZINE [MART.]', 'NIAPRAZINE [WHO-DD]', 'UNII-5QKW305N9F', 'SCHEMBL352977', 'CHEMBL2105141', 'DTXSID10865369', 'CHEBI:135505', 'UNII-1346Q758L9', 'MFCD00867991', 'AKOS022185020', 'DB13687', 'AC-36434', 'BS-49185', 'HY-105542', 'CS-0026220', 'FT-0687290', 'NS00006939', 'D07333', 'E75895', 'Q631457', 'Niaprazine', 'Niaprazine', '27367-90-4']	356.20124	2.1159799999999995	positive	mcebio	pluskal_mce_1D2_K19_id
QWAXKHKRTORLEM-ZIMYYZQPSA-N	QWAXKHKRTORLEM	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1	CHEMBL4575419	['CHEMBL4575419', 'NCGC00379048-01', 'PD070212', '149845-06-7', 'Saquinavir (Mesylate)', 'EX-A1996', 'CS-0575', 'HY-17003', 'Ro 31-8959/003', 'CHEMBL4575419', 'Saquinavir (Mesylate)', '149845-06-7']	670.384269	2.554560000000003	both	mcebio	pluskal_mce_1D2_K19_id
DWRXFEITVBNRMK-JXOAFFINSA-N	DWRXFEITVBNRMK	Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	5-Methyluridine	['5-Methyluridine', '1463-10-1', 'Ribothymidine', 'Thymine riboside', 'Uridine, 5-methyl-', 'Ribosylthymine', 'ribosylthymidine', 'beta-D-Ribofuranoside', 'Thymine ribofuranoside', '1-(beta-D-ribofuranosyl)thymine', 'CHEBI:45996', '5-methyl-Uridine', 'MFCD00006535', 'ZS1409014A', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMETHYL)FURAN-2-YL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', '1-[(4S,2R,3R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-dihydropyrimidine-2,4-dione', '5MU-5MU-5MU', 'UNII-ZS1409014A', '5-Methyl Uridine', '38T', 'EINECS 215-973-9', 'Thymine ribonucleoside', '5-Methyluridine, powder', 'beta-delta-Ribofuranoside', '5-Methyluridine, 97%', 'bmse000759', 'Epitope ID:141497', '1-b-D-Ribofuranosylthymine', 'SCHEMBL29298', 'b-D-Ribofuranoside thymine-1', '.beta.-D-Ribofuranosylthymine', 'THYMINE RIBOSIDE [MI]', 'CHEMBL106175', '1-.beta.-D-Ribofuranosylthymine', 'CHEBI:30821', '1-beta-delta-Ribofuranosylthymine', 'DTXSID20163348', 'THYMINE RIBOSIDE, (-)-', 'beta-delta-Ribofuranoside thymine-1', '.beta.-D-Ribofuranoside, thymine-1', 's6156', 'STL507242', 'thymine-1 beta-D-Ribofuranosylthymine', 'AKOS015896830', 'AC-8172', 'AM83947', 'CS-W010160', 'HY-W009444', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', 'thymine-1 beta-delta-Ribofuranosylthymine', 'BP-58644', 'DS-18476', 'PD099507', 'DB-030334', 'DB-306748', 'M1405', 'NS00024786', 'EN300-2009864', 'A808481', 'Q425078', 'J-700101', 'Z3037473449', '5-methyl-1-beta-D-ribofuranosyl-2,4(1H,3H)-Pyrimidinedione', 'PYRIMIDINEDIONE, 5-METHYL-1-.BETA.-D-RIBOFURANOSYL-', '2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-.beta.-D-ribofuranosyl-', '5-methyl-1-beta-delta-ribofuranosyl-2,4(1H,3H)-Pyrimidinedione', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-.BETA.-D-RIBOFURANOSYLTHYMINE 2,4(1H,3H)-PYRIMIDINEDIONE, 5-METHYL-1-.BETA.-D-RIBOFURANOSYL-', 'ACT03080', '5-Methyluridine', '5-Methyluridine', '1463-10-1']	258.085186	-0.7984100000000001	negative	mcebio	pluskal_mce_1D2_K19_id
MFFMDFFZMYYVKS-SECBINFHSA-N	MFFMDFFZMYYVKS	NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	Sitagliptin	['Sitagliptin', '486460-32-6', 'Xelevia', 'MK-0431', '(R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'LEZ763', 'Tesavel', 'sitagliptina', 'sitagliptine', 'sitagliptinum', 'Zituvio', 'UNII-QFP0P1DV7Z', 'QFP0P1DV7Z', '(3R)-3-AMINO-1-[3-(TRIFLUOROMETHYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'CHEBI:40237', 'HSDB 7516', 'LEZ 763', 'LEZ-763', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'DTXSID70197572', 'EC 690-730-1', 'Sitagliptin (Metformin,MK-0431)', '7-((3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl)-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo(4,3-a)', '790712-60-6', '(2R)-4-OXO-4-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO(1,2,4)TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', '1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydor-3-(trifluoromethyl)-', 'Sitagliptin [INN]', 'MK0431', 'Sitagliptin (Prop.INN)', 'SR-05000001748', 'C16H15F6N5O', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE', '(3R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin (13)', '(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin; MK0431', 'SITAGLIPTIN [MI]', 'SITAGLIPTIN [HSDB]', 'SITAGLIPTIN [USAN]', 'SITAGLIPTIN [VANDF]', 'CHEMBL1422', 'SCHEMBL17783', '(3R)-3-Amino-1-', 'BSPBio_002262', 'SITAGLIPTIN [WHO-DD]', 'MLS006011959', 'SITAGLIPTIN [EMA EPAR]', 'Sitagliptin [USAN:INN:BAN]', 'GTPL6286', '(2R)-4-oxo-4-', 'BDBM11162', 'AMY6930', 'DTXCID30120063', '1x70', 'HMS2093F20', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', '4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine', 'EX-A2816', 'WHO 8692', 'MFCD09838015', 'NSC813215', 'ZITUVIMET COMPONENT SITAGLIPTIN', 'AKOS015888724', 'CCG-268731', 'DB01261', 'NSC-813215', 'NCGC00178734-03', 'NCGC00178734-06', 'NCGC00178734-13', '7-[(3r)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine', 'AS-19118', 'HY-13749', 'SMR002546724', 'SBI-0206871.P001', 'Sitagliptin 100 microg/mL in Acetonitrile', 'NS00000425', 'S5079', 'A25516', 'D08516', 'EN300-119510', 'AB01563393_01', 'AR-270/43507782', 'Q419832', 'Q-101366', 'Q-201711', 'SR-05000001748-1', 'BRD-K19416115-001-01-2', 'BRD-K19416115-001-03-8', 'Z1521553713', '(1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorobenzyl)propylamine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a] pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-a', '(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride', '(R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-.GAMMA.-OXO-3-(TRIFLUOROMETHYL)-.ALPHA.-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (.ALPHA.R)-', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-gamma-OXO-3-(TRIFLUOROMETHYL)-alpha-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (alphaR)-', '1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-', '3-oxo-1-(2,4,5-trifluorobenzyl)-3-(3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)propylamine', 'ACT02665', 'A14377', 'Sitagliptin', 'Sitagliptin', '486460-32-6']	407.118079	1.85237	both	mcebio	pluskal_mce_1D2_K19_id
XERJKGMBORTKEO-VZUCSPMQSA-N	XERJKGMBORTKEO	CCNC(=O)NC(=O)C(C#N)=NOC	CCNC(=O)NC(=O)/C(C#N)=N/OC	CYMOXANIL	"['CYMOXANIL', 'Curzate', '57966-95-7', '1-(2-Cyano-2-methoxyiminoacetyl)-3-ethylurea', 'Dpx 3217', 'DPX 3217M', '2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide', 'QJO7SS7R8U', '2-Cyano-N-((ethylamino)carbonyl)-2-(methoxyimino)-acetamide', 'Acetamide, 2-cyano-N-((ethylamino)carbonyl)-2-(methoxyimino)-', 'Acetamide, 2-cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)-', '166900-80-7', 'acetamide, 2-cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)-, (2E)-', 'Cymoxanil [ISO]', 'Cymoxanil [ANSI:BSI:ISO]', 'HSDB 6914', 'EINECS 261-043-0', 'UNII-QJO7SS7R8U', 'DTXSID6032358', 'INT-3217-49', 'Cimoxpron', 'BioZate', 'CCRIS 9272', 'DPX-3217', 'AKTUAN', 'TOSCA MZ', 'CYMOXANIL [MI]', 'CYMOXANIL [HSDB]', 'SCHEMBL21162', 'CHEMBL59983', 'DTXCID4012358', 'CHEBI:81788', 'DPX-T3217', '(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxo-acetimidoyl cyanide', '(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide', 'HY-B2067', 'Tox21_300680', 'MFCD00137381', 'AKOS006281411', 'KS-5113', 'NCGC00164268-01', 'NCGC00164268-02', 'NCGC00164268-03', 'NCGC00164268-04', 'NCGC00254588-01', 'LS-13290', 'CAS-57966-95-7', 'CS-0014157', 'Cymoxanil, PESTANAL(R), analytical standard', 'C18498', '2-cyano-n-ethylcarbamoyl-2-methoxyiminoacetamide', 'A831689', 'Cymoxanil 100 microg/mL in Methyl-tert-butyl ether', 'W-105425', 'Cymoxanil, certified reference material, TraceCERT(R)', '(2E)-2-cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide', ""Urea, N-[(2E)-2-cyano-2-(methoxyimino)-1-oxoethyl]-N'-ethyl-"", 'CYMOXANIL', 'Cymoxanil', '57966-95-7']"	198.07529	-0.6419199999999998	missing	mcebio	pluskal_mce_1D2_K20_id
ADBHAJDGVKLXHK-LMXUZNBISA-N	ADBHAJDGVKLXHK	CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O	H-Tyr-Pro-Phe-Val-Glu-Pro-Ile-OH	['H-Tyr-Pro-Phe-Val-Glu-Pro-Ile-OH', 'Tyr-Pro-Phe-Val-Glu-Pro-Ile', 'H-Tyr-Pro-Phe-Val-Glu-ProIle-OH', 'YPFVEPI', '??Casomorphin, human', 'human beta-casomorphin-7', 'beta-casomorphin-7 (human)', 'Y-P-F-V-E-P-I', 'human beta-casomorphin (1-7)', 'CHEMBL1512300', 'CHEBI:149635', '(S)-4-((S)-2-((S)-2-((S)-1-((S)-2-Amino-3-(4-hydroxyphenyl)Propanoyl)pyrrolidine-2-carboxamido)-3-phenylPropanamido)-3-methylbutanamido)-5-((S)-2-(((1S,2S)-1-carboxy-2-methylbutyl)carbamoyl)pyrrolidin-1-yl)-5-oxopentanoic acid', 'HY-P1481', 'MFCD00076324', 'AKOS015910516', 'NCGC00163201-01', 'NH2-Tyr-Pro-Phe-Val-Glu-Pro-Ile-COOH', 'CS-0044418', 'L-Tyr-L-Pro-L-Phe-L-Val-L-Glu-L-Pro-L-Ile', 'L-Isoleucine,l-tyrosyl-L-prolyl-L-phenylalanyl-L-valyl-L-a-glutamyl-L-prolyl-', 'L-tyrosyl-L-prolyl-L-phenylalanyl-L-valyl-L-alpha-glutamyl-L-prolyl-L-isoleucine', '(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid', '(S)-4-((S)-2-((S)-2-((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)-3-methylbutanamido)-5-((S)-2-((1S,2S)-1-carboxy-2-methylbutylcarbamoyl)pyrrolidin-1-yl)-5-oxopentanoic acid', 'beta-Casomorphin-7[human]', 'β-Casomorphin, human (TFA)', 'Human β-casomorphin 7 (TFA)', 'H-Tyr-Pro-Phe-Val-Glu-Pro-Ile-OH', 'β-Casomorphin, human (TFA)', None]	863.442906	0.5055700000000123	both	mcebio	pluskal_mce_1D2_K20_id
UEQUQVLFIPOEMF-UHFFFAOYSA-N	UEQUQVLFIPOEMF	CN1CCN2c3ccccc3Cc3ccccc3C2C1	CN1CCN2c3ccccc3Cc3ccccc3C2C1	mianserin	['mianserin', 'Mianserine', '24219-97-4', 'Mianseryna [Polish]', 'Mianserina', 'Mianserinum', 'Mianseryna', 'Norval', 'Mianserine [INN-French]', 'Mianserinum [INN-Latin]', 'Mianserina [INN-Spanish]', 'Tolvon', '1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine', 'Mianserin (INN)', '2-Methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine', 'Lerivon', 'CHEBI:51137', 'CHEMBL6437', '250PJI13LM', 'DTXSID6023317', 'NCGC00015656-06', 'J16.389I', 'MIANSERIN [INN]', 'Mianserin [INN:BAN]', 'Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-', 'Dibenzo[c,f]pyrazino[1,2-a]azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-', 'DTXCID003317', '1,2,3,4,10,14b-hexahydro-2-methyldibenzo[c,f]pyrazino[1,2-a]azepine', '5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene', 'CAS-24219-97-4', 'Tolvon (TN)', '(+/-)-Mianserin', 'HSDB 7182', 'EINECS 246-088-6', 'BRN 0755346', 'UNII-250PJI13LM', 'Lantanon', 'Depnon', 'mianserin a', 'S(+)-Mianserin', '(+-)-Athymil', 'Spectrum_001810', 'PS32 -  Mianserin', 'MIANSERIN [MI]', 'MIANSERIN [HSDB]', 'Prestwick0_000099', 'Prestwick1_000099', 'Prestwick2_000099', 'Prestwick3_000099', 'Spectrum2_001203', 'Spectrum3_001836', 'Spectrum4_001260', 'Spectrum5_001772', 'MIANSERIN [VANDF]', 'Biomol-NT_000135', 'MIANSERIN [WHO-DD]', 'Lopac0_000744', 'Oprea1_703627', 'SCHEMBL18020', 'BSPBio_000058', 'BSPBio_003511', 'GTPL135', 'KBioGR_001820', 'KBioSS_002303', 'DivK1c_000844', 'SPBio_000986', 'SPBio_001997', 'BPBio1_000064', 'BPBio1_000331', 'KBio1_000844', 'KBio2_002301', 'KBio2_004869', 'KBio2_007437', 'KBio3_003016', 'NINDS_000844', 'HMS2089A04', 'HY-B0188', 'Tox21_110191', 'AC-631', 'BDBM50222218', 'PDSP1_001532', 'PDSP2_001516', 'AKOS005216268', 'Tox21_110191_1', 'CCG-204829', 'CS-2078', 'DB06148', 'SDCCGSBI-0050722.P004', 'IDI1_000844', 'NCGC00015656-04', 'NCGC00015656-05', 'NCGC00015656-08', 'NCGC00015656-09', 'NCGC00015656-10', 'NCGC00015656-12', 'NCGC00015656-23', 'NCGC00024926-03', 'NCGC00024926-04', '5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaene', 'TS-08152', 'SBI-0050722.P003', 'AM20041174', 'FT-0697022', 'NS00010650', 'D08216', 'EN300-18559884', 'L000736', 'Q416701', 'BRD-A19661776-001-01-5', 'BRD-A19661776-003-05-2', 'BRD-A19661776-003-16-9', '2-Methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine #', '1,2,3,4,10,14B-HEXAHYDRO-2-METHYLDIBENZO(C,F)-PYRAZINO(1,2-A)AZEPINE', '5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene', '5-methyl-2, 5-diazatetracyclo[13.4.0.02, 7.08, 13]nonadeca-1(19), 8, 10, 12, 15, 17-hexaene', 'Dibenzo[c,f]pyrazino[1,2-a]azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-; 1,2,3,4,10,14b-Hexahydro-2-methyldibenzo[c,f]pyrazino[1,2-a]azepine; (+/-)-Mianserin; Mianserin; Mianserine', '21535-47-7', 'Mianserin (hydrochloride)', 'Mianserin hydrochloride', 'Mianserin HCl', 'Mianserine hydrochloride', 'Athymil', 'Bolvidon', 'ORG GB 94', 'Tetramide', 'mianserine HCl', '1,2,3,4,10,14b-Hexahydro-2-methyldibenzo[c,f]pyrazino[1,2-a]azepine hydrochloride', 'MLS000069681', '2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine hydrochloride', 'ORG GB-94 HCl', 'NSC-759590', 'SMR000058472', 'ORG-GB 94', '2X03TN217S', 'Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, monohydrochloride', 'Tolvin', '1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)-pyrazino(1,2-a)azepine monohydrochloride', '1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine hydrochloride', 'CHEBI:31843', 'SR-01000000185', 'C18H20N2.HCl', '1,2,3,4,10,14b-Hexahydro-2-methyldibenzo[c,f]-pyrazino[1,2-a]azepine monohydrochloride', 'GB 94', 'Tetramide (TN)', 'Prestwick_514', 'EINECS 244-426-7', 'Mianserin hydrochloride [USAN:JAN]', 'MFCD00055072', '(.+-.)-Athymil', 'Opera_ID_1505', '(.+-.)-Norval', 'cid_68551', 'MLS001148213', 'MLS002222220', 'SCHEMBL340474', 'SPECTRUM2300292', 'UNII-2X03TN217S', 'CHEMBL544428', 'Mianserin for system suitability', 'BDBM31005', 'HY-B0188A', 'DTXSID30944145', 'HMS1568C20', 'Pharmakon1600-02300292', 'BCP09259', 'Mianserin hydrochloride (JAN/USAN)', 'MIANSERIN HYDROCHLORIDE [MI]', 'Tox21_500744', 'CCG-39108', 'HB1658', 'MIANSERIN HYDROCHLORIDE [JAN]', 'NSC292267', 'NSC759590', 's1382', 'MIANSERIN HYDROCHLORIDE [USAN]', 'AKOS015902308', 'CS-2079', 'KS-5096', 'LP00744', 'MIANSERIN HYDROCHLORIDE [MART.]', 'NSC 759590', 'NSC-292267', 'MIANSERIN HYDROCHLORIDE [WHO-DD]', 'NCGC00094086-01', 'NCGC00094086-02', 'NCGC00094086-03', 'NCGC00094086-04', 'NCGC00261429-01', 'AC-25005', 'BM166416', 'DB-045611', 'EU-0100744', 'M2623', 'SW196707-3', 'MIANSERIN HYDROCHLORIDE [EP MONOGRAPH]', 'C74052', 'D01358', 'M 2525', 'A912434', 'SR-01000000185-2', 'SR-01000000185-4', 'SR-01000000185-8', 'W-111733', 'Q27114695', 'Mianserin Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Mianserin hydrochloride, analytical standard, for drug analysis', 'Mianserin hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1,2,3,4,10,14b-Hexahydro-2-methyldi benzo[c,f]pyrazino[1,2-a]azepine hydrochloride', '1,2,3,4,10,14b-Hexahydro-2-methyldibenzo[c,f]pyryzino[1,2-a]azepine hydrochloride', '2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepinehydrochloride', 'Mianserin for system suitability, European Pharmacopoeia (EP) Reference Standard', '5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7.0^{8,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride', '5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride', '78644-54-9', 'Dibenzo[c,f]pyrazino[1,2-a]azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, hydrochloride (1:1)', 'Hydron;5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;chloride', 'mianserin', 'Mianserin (hydrochloride)', '21535-47-7']	264.162649	2.5391600000000007	positive	mcebio	pluskal_mce_1D2_K20_id
COVZYZSDYWQREU-UHFFFAOYSA-N	COVZYZSDYWQREU	CS(=O)(=O)OCCCCOS(C)(=O)=O	CS(=O)(=O)OCCCCOS(C)(=O)=O	busulfan	['busulfan', '55-98-1', 'Myleran', 'Busulphan', 'Sulphabutin', 'Leucosulfan', 'Busulfex', 'Myelosan', 'Myeloleukon', 'Mielucin', 'Misulban', 'Sulfabutin', 'Citosulfan', 'Mitostan', 'Mylecytan', 'Mablin', 'Mielevcin', 'Milecitan', 'Mielosan', 'Mileran', '1,4-Dimesyloxybutane', '1,4-BUTANEDIOL DIMETHANESULFONATE', 'butane-1,4-diyl dimethanesulfonate', 'Buzulfan', 'Myeleukon', 'Busulfanum', 'Myelosanum', '1,4-Dimethanesulfonoxybutane', 'Busilvex', 'Busulfano', '1,4-Butanediol, dimethanesulfonate', 'Tetramethylene dimethane sulfonate', '1,4-Bis(methanesulfonoxy)butane', '1,4-Butanediol dimethylsulfonate', 'Busulphane', 'Mitosan', '1,4-Dimethylsulfonyloxybutane', 'GT 41', 'NCI-C01592', '1,4-Dimethanesulfonyloxybutane', '1,4-Dimethylsulfonoxybutane', '1,4-Bis(methanesulfonyloxy)butane', 'CB 2041', 'Tetramethylene bis(methanesulfonate)', 'Methanesulfonic acid, tetramethylene ester', 'NSC-750', '1,4-Butanediol dimethanesulphonate', '4-methylsulfonyloxybutyl methanesulfonate', 'AN 33501', '1,4-Dimethanesulphonyloxybutane', 'GT 2041', '1,4-Butanediyl dimethanesulfonate', 'NSC 750', 'Tetramethylenester kyseliny methansulfonove', '1,4-Butanediol, dimethanesulphonate', 'C.B. 2041', 'X 149', 'Bisulfex', 'NSC750', 'CHEBI:28901', 'Busulfex IV', 'Tetramethylene bis[methanesulfonate]', 'G1LN9045DK', 'DTXSID3020910', '1,4-Bis[methanesulfonoxy]butane', '2041 C. B.', 'MFCD00007562', 'G.T. 41', 'DTXCID10910', 'BUSULFAN FRESENIUS KABI', '4-(methanesulfonyloxy)butyl methanesulfonate', 'NCGC00090905-06', 'BUSULFAN (IARC)', 'BUSULFAN [IARC]', 'TETRAMETHYLENE DI(METHANESULFONATE)', 'BUSULFAN (MART.)', 'BUSULFAN [MART.]', 'Busulfanum [INN-Latin]', 'Busulfano [INN-Spanish]', 'BUSULFAN (EP IMPURITY)', 'BUSULFAN [EP IMPURITY]', 'BUSULFAN (EP MONOGRAPH)', 'BUSULFAN [EP MONOGRAPH]', 'BUSULFAN (USP MONOGRAPH)', 'BUSULFAN [USP MONOGRAPH]', 'Methanesulfonic', 'CAS-55-98-1', 'CCRIS 418', 'SR-01000765405', 'EINECS 200-250-2', 'BRN 1791786', 'UNII-G1LN9045DK', 'Bussulfam', 'Joacamine', 'Misulfan', 'AI3-25012', 'Busulfan;', 'Busulfan/Myleran', 'Busulfan [USP:INN:BAN:JAN]', 'HSDB 7605', 'Tetramethylenester kyseliny methansulfonove [Czech]', 'Prestwick_989', '(1,4-Bis(methanesulfonyloxy)butane)', 'Tetramethylene {bis[methanesulfonate]}', 'Spectrum_000092', 'BUSULFAN [HSDB]', 'BUSULFAN [INN]', 'BUSULFAN [JAN]', '2041 C.B.', 'BUSULFAN [MI]', 'BUSULFAN [VANDF]', 'Spectrum2_000067', 'Spectrum3_000320', 'Spectrum4_000259', 'Spectrum5_000928', 'BUSULFAN [WHO-DD]', 'BUSULFAN [WHO-IP]', 'CHEMBL820', 'NCIMech_000192', 'SCHEMBL4373', 'BUSULFAN [EMA EPAR]', 'MYELOSANUM [WHO-IP]', 'WLN: WS1&O4OSW1', 'BSPBio_001920', 'KBioGR_000698', 'KBioSS_000512', '1,4-Dimethanesulphonoxybutane', 'MLS001076666', '1,4-Dimethylsulphonoxy-butane', 'Busulfan (Myleran, Busulfex)', 'DivK1c_000847', 'SPECTRUM1500152', 'Busulfan (JP17/USP/INN)', 'SPBio_000253', 'Tetramethylenedimethanesulfonate', 'BUSULFAN [ORANGE BOOK]', 'GTPL7136', '1,4-di(methylsulfonyloxy)butane', 'COVZYZSDYWQREU-UHFFFAOYSA-', 'HMS502K09', 'KBio1_000847', 'KBio2_000512', 'KBio2_003080', 'KBio2_005648', 'KBio3_001420', '1,4-Bis(methanesulphonoxy)butane', '1,4-di(methanesulfonyloxy)butane', 'butane-1,4-diyldimethanesulfonate', 'L01AB01', '1, 4-Bis(methanesulfonoxy)butane', '1,4-BUTANEDIOL DIMESYLATE', 'BUSULFANUM [WHO-IP LATIN]', 'NINDS_000847', 'GT-41', 'HMS1920I07', 'HMS2091O09', 'HMS2233H04', 'HMS3259G15', 'HMS3370E11', 'HMS3655A21', 'HMS3712A20', 'Pharmakon1600-01500152', 'AMY33355', 'HY-B0245', 'Tetramethylene bis(methanesulphonate)', 'Tox21_111038', 'Tox21_201848', 'Tox21_300318', '1, {4-Bis[methanesulfonoxy]butane}', '2041CB', 'AC-198', 'BDBM50237623', 'CCG-35458', 'NSC755916', 's1692', 'AKOS003614975', 'Tox21_111038_1', 'CB-2041', 'DB01008', 'KS-5212', 'NC00498', 'NSC-755916', 'IDI1_000847', 'methanesulfonic acid tetramethylene ester', '1,4-Bitanediol Dimethanesulfonate Esters', 'NCGC00090905-01', 'NCGC00090905-02', 'NCGC00090905-03', 'NCGC00090905-04', 'NCGC00090905-05', 'NCGC00090905-07', 'NCGC00090905-08', 'NCGC00090905-09', 'NCGC00090905-10', 'NCGC00090905-11', 'NCGC00090905-12', 'NCGC00254038-01', 'NCGC00259397-01', 'NCI60_041640', 'SMR000058613', 'SY029743', 'WR-19508', 'Methanesulphonic acid, tetramethylene ester', 'SBI-0051300.P003', 'B1022', 'NS00010142', 'SW198555-3', 'C06862', 'D00248', 'D88731', 'EN300-118686', '4-[(Methylsulfonyl)oxy]butyl methanesulfonate #', 'AB00051929-10', 'AB00051929-11', 'AB00051929_12', 'AB00051929_14', 'Busulfan, analytical standard, for drug analysis', 'Busulfan; Butane-1,4-diyl di(methanesulfonate)', 'Q348922', 'SR-01000765405-2', 'SR-01000765405-3', 'SR-01000765405-7', 'Busulfan, European Pharmacopoeia (EP) Reference Standard', 'Z276508890', 'InChI=1/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3', '129316-96-7', 'BUS', 'FT-0623291', 'FT-0663910', 'busulfan', 'Busulfan', '55-98-1']	246.02318	-0.2809999999999997	positive	mcebio	pluskal_mce_1D2_K20_id
ZQYUKJFJPJDMMR-DLUUSONCSA-N	ZQYUKJFJPJDMMR	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O	2-((4R)-4-((3R,5R,6S,7R,10R,13R)-3,6,7-TRIHYDROXY-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANAMIDO)ACETIC ACID	['2-((4R)-4-((3R,5R,6S,7R,10R,13R)-3,6,7-TRIHYDROXY-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANAMIDO)ACETIC ACID', '66225-78-3', 'MFCD31579960', 'AS-78459', 'W12879', '2-((4R)-4-((3R,5R,6S,7R,10R,13R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetic acid (Gly-?-MCA) (Gly-beta-MCA)', 'Gly-β-MCA', '2-((4R)-4-((3R,5R,6S,7R,10R,13R)-3,6,7-TRIHYDROXY-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANAMIDO)ACETIC ACID', 'Gly-β-MCA', '66225-78-3']	465.309038	2.564900000000001	both	mcebio	pluskal_mce_1D2_K20_id
LPLVUJXQOOQHMX-QWBHMCJMSA-N	LPLVUJXQOOQHMX	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Glycyrrhizic acid	['Glycyrrhizic acid', 'glycyrrhizin', '1405-86-3', 'Glycyrrhizinic acid', 'Glycyron', 'Glycyrrhetinic acid glycoside', 'potenlini', 'Glizigen', 'glycyrrhizate', 'glyzyrrhizin', '18-beta-Glycyrrhizic acid', 'beta-Glycyrrhizin', '18beta-Glycyrrhizic acid', 'Glycyrrizin', 'Rizinsan K2 A2 (free acid)', 'HSDB 496', 'CHEBI:15939', 'EINECS 215-785-7', 'Glycyrrhizin [JAN]', 'Liquorice', '.beta.-glycyrrhizin', 'NSC 167409', 'NSC 234419', 'NSC-167409', 'NSC-234419', 'UNII-6FO62043WK', 'BRN 0077922', 'CCRIS 8444', 'DTXSID8047006', '6FO62043WK', '18.beta.-glycyrrhizic acid', 'Glycyrrhizinate', 'CHEMBL441687', 'NSC 2800', 'DTXCID6027006', '4-18-00-05156 (Beilstein Handbook Reference)', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20beta-Carboxy-11-oxo-30-norolean-12-en-3beta-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuron osyl-', 'GLYCYRRHIZIN (II)', 'GLYCYRRHIZIN [II]', 'Glycyrrhitin', 'Dermacrin', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', 'GLYCYRRHIZIC ACID (MART.)', 'GLYCYRRHIZIC ACID [MART.]', 'GLYCYRRHIZIC ACID (USP-RS)', 'GLYCYRRHIZIC ACID [USP-RS]', 'NSC167409', 'Glycyram', 'Neo-Umor', 'Acid, Glycyrrhizic', '(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid', 'CAS-1405-86-3', 'Acid, Glycyrrhizinic', '132215-36-2', 'MFCD00065194', 'NSC234419', 'NCGC00183128-01', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', 'ammonium-glycyrrhizinate', 'Glycyrrhizic acid, 2K', 'beta-Glycyrrhizinic acid', 'GLYCYRRHIZIN [HSDB]', 'SCHEMBL17684', 'alpha-D-glucopyranosiduronic acid, (3 beta,20 beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'BIDD:ER0363', 'GLYCYRRHIZIC ACID [MI]', 'GTPL4688', 'GLYCYRRHIZIC ACID [INCI]', 'Glycyrrhizin (Glycyrrhizic Acid)', 'GLYCYRRHIZIC ACID [WHO-DD]', 'HY-N0184', 'Tox21_111520', 'Tox21_113426', 'Tox21_303493', 'BDBM50185127', 'HMDB:0029843', 's2302', 'AKOS015893086', 'AKOS015969345', 'CCG-270511', 'CS-7695', 'DB13751', 'GM-1292', 'NCGC00257455-01', 'NCGC00386162-01', 'NCGC00386162-02', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '1ST40365', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-', 'AS-13001', 'E958', 'G0150', 'NS00008393', 'AB01566834_01', 'EN300-25023649', 'Q418705', 'Q-201172', 'BRD-K83486494-318-01-5', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE)', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE) [DSC]', 'Glycyrrhizic acid, United States Pharmacopeia (USP) Reference Standard', 'Glycyrrhizic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylicacid', '(3.beta.,20.beta.)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-.beta.-1- 7-glucopyranuronosyl-.alpha.-D-glucopyranosiduronic acid', '(3.BETA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-.ALPHA.-D-GLUCOPYRANOSIDURONIC ACID', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20BETA-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3BETA-YL-2-O-BE TA-D-GLUCOPYRANURONOSYL-ALPHA-D-GLUCOPYRANOSIDURONIC ACID', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-', 'Glycyrrhizia uralensis Fisch', 'xy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carbo', 'Glycyrrhizic acid', 'Glycyrrhizic acid', '1405-86-3']	822.403786	2.245600000000003	both	mcebio	pluskal_mce_1D2_K20_id
BSMCAPRUBJMWDF-KRWDZBQOSA-N	BSMCAPRUBJMWDF	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)([C@@H]2CCCCN2)C1	Cobimetinib	['Cobimetinib', '934660-93-2', 'GDC-0973', 'XL518', 'Xl-518', 'GDC 0973', 'RG7420', 'XL 518', 'RG 7420', 'Cobimetinib Butyrate', 'UNII-ER29L26N1X', 'cometinib', 'Cobimetinib [USAN:INN]', 'ER29L26N1X', 'RG-7420', 'CHEMBL2146883', 'CHEBI:90851', 'DTXSID60239435', 'GDC0973', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone', 'Methanone, (3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-((2S)-2-piperidinyl)-1-azetidinyl)-', 'Cobimetinib (GDC-0973, RG7420)', '(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', '(S)-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', '[3,4-Bis(Fluoranyl)-2-[(2-Fluoranyl-4-Iodanyl-Phenyl)amino]phenyl]-[3-Oxidanyl-3-[(2s)-Piperidin-2-Yl]azetidin-1-Yl]methanone', '[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl][3-hydroxy-3-[(2S)-2-piperidinyl]-1-azetidinyl]methanone', '((3,4-DIFLUORO-2-(2-FLUORO-4-IODOANILINO)PHENYL)(3-HYDROXY-3-((2S)-PIPERIDIN-2-YL)AZETIDIN-1-YL)METHANONE', '[3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-phenyl]-((s)-3-hydroxy-3-piperidin-2-yl-azetidin-1-yl)-methanone', 'EUI', 'Cobimetinib [USAN]', 'cobimetinibum', '(3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl)(3-hydroxy-3-((2S)-piperidin-2-yl)azetidin-1-yl)methanone', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone', 'COBIMETINIB [MI]', 'COBIMETINIB [INN]', 'Cobimetinib (USAN/INN)', 'MEK Inhibitor GDC-0973', 'COBIMETINIB [WHO-DD]', 'SCHEMBL189565', 'GTPL7626', 'XL518;RG7420;Cobimetinib', 'DTXCID80161926', 'EX-A673', 'L01XE38', 'BSMCAPRUBJMWDF-KRWDZBQOSA-N', 'GDC0973; XL518; Cobimetinib', 'BDBM50391802', 'MFCD22124461', 'NSC768068', 'NSC781257', 'NSC800075', 's8041', 'AKOS025396263', 'BCP9000716', 'CCG-264727', 'CS-0521', 'DB05239', 'NSC-768068', 'NSC-781257', 'NSC-800075', 'VS-0129', 'XL518 (GDC-0973)', 'NCGC00346455-03', 'NCGC00346455-05', 'HY-13064', 'NS00072860', 'RO-5514041', 'D10405', 'EN300-25921151', 'J-525162', 'Q15708292', '[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone', '{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone', '1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol', '(S)-(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', 'C21H21F3IN3O2', '(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl)(3-hydroxy-3-((S)-piperidin-2-yl)cyclobutyl)methanone', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin', '1369665-02-0', 'Cobimetinib (hemifumarate)', 'Cobimetinib Fumarate', 'Cobimetinib hemifumarate', 'Xl-518 hemifumarate', 'GDC-0973 hemifumarate', 'Cotellic', 'UNII-6EXI96H8SV', '6EXI96H8SV', 'Cobimetinib fumarate [USAN]', 'CHEBI:90853', 'Methanone, (3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-(2S)-2-piperidinyl-1-azetidinyl)-, (2E)-2-butenedioate (2:1)', 'Cobimetinib fumarate (USAN)', '(E)-but-2-enedioic acid;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone', 'Cotellic (TN)', 'bis((2S)-2-(1-(3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl)-3-hydroxyazetidin-3-yl)piperidin-1-ium) (2E)-but-2-enedioate', 'BIS((3,4-DIFLUORO-2-((2-FLUORO-4-IODOPHENYL)AMINO)PHENYL)(3-HYDROXY-3-((2S)-PIPERIDIN-2-YL)AZETIDIN-1-YL)METHANONE) (2E)-BUT-2-ENEDIOATE', 'Bis({3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone) (2E)-but-2-enedioate', 'bis[(2S)-2-{1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl}piperidin-1-ium] (2E)-but-2-enedioate', 'CHEMBL2364607', 'COBIMETINIB FUMARATE [MI]', 'COBIMETINIB FUMARATE [JAN]', 'DTXSID301027854', 'COBIMETINIB HEMIFUMARATE [WHO-DD]', 'COBIMETINIB FUMARATE [ORANGE BOOK]', 'D10615', 'Q27162831', '(3,4-Difluoro-2-(2-fluoro-4-iodoanilino)phenyl)(3-hydroxy-3-((2S)-piperidin-2-yl)azetidin-1-yl)methanone hemifumarate', '(S)-(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone hemifumarate', 'GDC-0973 (hemifumarate); XL-518 (hemifumarate)', 'Cobimetinib', 'Cobimetinib (hemifumarate)', '1369665-02-0']	531.06306	2.9651700000000005	both	mcebio	pluskal_mce_1D2_K20_id
NKUNFNVAHJNALA-QGZVFWFLSA-N	NKUNFNVAHJNALA	Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ncncc2)cc1=O	Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ncncc2)cc1=O	SAR502250	['SAR502250', '503860-57-9', 'CHEMBL3091536', 'SCHEMBL4026798', 'BDBM50443871', 'AKOS040754700', 'MS-25878', 'HY-137472', 'CS-0138801', 'G17659', '2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one', 'UDA-680', 'SAR502250', 'SAR502250', '503860-57-9']	367.144453	2.03885	positive	mcebio	pluskal_mce_1D2_K20_id
ZLWYEPMDOUQDBW-UHFFFAOYSA-N	ZLWYEPMDOUQDBW	NC(=O)c1cnc(N)cc1	NC(=O)c1cnc(N)cc1	6-aminonicotinamide	['6-aminonicotinamide', '329-89-5', '6-Aminopyridine-3-carboxamide', '2-Amino-5-carbamoylpyridine', '3-PYRIDINECARBOXAMIDE, 6-AMINO-', '6-Aminonikotinsaeureamid', '6-amino-3-pyridinecarboxamide', '6-Aminonicotinic acid amide', 'Nicotinamide, 6-amino-', 'Aminonicotinamide', 'FDA 0121', 'NSC 21206', '6-AN', 'SR 4388', '6-Amino-nicotinsaeureamid', 'U-8774', 'NSC21206', '6-ANA', 'D6FNW67F2B', 'DTXSID5051446', 'CHEBI:74514', 'MFCD00006327', 'NSC-21206', 'CCRIS 7679', '6-Aminonikotinsaeureamid [German]', 'EINECS 206-349-7', 'UNII-D6FNW67F2B', 'BRN 0116042', 'AI3-50770', '6-Aminonitoinamide', '6-amino-nicotinamide', '6-Amino nicotinamide', 'Spectrum2_001709', 'Spectrum3_001976', 'NCIMech_000769', 'WLN: T6NJ BZ EVZ', '6-Aminonicotinamide, 99%', 'BSPBio_003576', '5-22-13-00618 (Beilstein Handbook Reference)', 'MLS002207034', '2-Aminopyridine-5-carboxamide', 'SCHEMBL105510', 'SPECTRUM1505315', 'SPBio_001698', '6-azanylpyridine-3-carboxamide', 'CHEMBL1324108', 'DTXCID4030043', 'KBio3_002955', 'AMY5634', 'BDBM225673', 'GTC000445A', 'HMS3865N03', 'Tox21_303956', 'BBL104231', 'CCG-35857', 's9783', 'STL558250', 'AKOS003406190', 'CS-W011058', 'HY-W010342', 'NCGC00095299-01', 'NCGC00095299-02', 'NCGC00095299-03', 'NCGC00357190-01', 'AC-31893', 'BP-13037', 'CAS-329-89-5', 'NCI60_001784', 'PD000946', 'SMR001306701', 'SY038238', 'TS-00033', 'DB-048308', 'A0986', 'NS00029399', 'EN300-1257643', 'A821549', 'W-202353', 'Q26841298', 'Z959893184', '4FG', 'ALBB-025399', 'FT-0620940', '6-aminonicotinamide', '6-Aminonicotinamide', '329-89-5']	137.058912	-0.6726199999999998	positive	mcebio	pluskal_mce_1D2_K20_id
LFYJSSARVMHQJB-QIXNEVBVSA-N	LFYJSSARVMHQJB	C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C	C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C	Bakuchiol	['Bakuchiol', '10309-37-2', '(S)-Bakuchiol', '(+)-Bakuchiol', '4-(3,7-Dimethyl-3-vinylocta-1,6-dien-1-yl)phenol', 'Sytenol a', '(S)-(+)-Bakuchiol', '4-(3-Ethenyl-3,7-dimethyl-1,6-octadienyl)phenol', 'UNII-OT12HJU3AR', 'OT12HJU3AR', 'UP-256', '4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol', 'Phenol, 4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadienyl]-', 'Phenol, 4-(3-ethenyl-3,7-dimethyl-1,6-octadienyl)-, (S-(E))-', 'UP 256', '(S,E)-4-(3,7-Dimethyl-3-vinylocta-1,6-dien-1-yl)phenol', '(S)-4-(3,7-dimethyl-3-vinylocta-1,6-dien-1-yl)phenol', 'C18H24O', 'PHENOL, 4-((1E,3S)-3-ETHENYL-3,7-DIMETHYL-1,6-OCTADIEN-1-YL)-', 'PHENOL, 4-((1E,3S)-3-ETHENYL-3,7-DIMETHYL-1,6-OCTADIENYL)-', '2197131-28-3', 'MFCD01707441', 'NSC671195', 'Bakuchiol, >=95%', 'BAKUCHIOL [INCI]', 'Bakuchiol, analytical standard', 'CHEMBL262344', 'SCHEMBL9921172', 'SCHEMBL9928857', 'P-(3,7-dimethyl-3-vinylocta-trans-1,6-dimethyl) phenol', 'LFYJSSARVMHQJB-QIXNEVBVSA-N', 'DTXSID401035664', 'HY-N0235', 'BDBM50478311', 'HB0129', 'AKOS015961387', 'CCG-207939', 'CCG-208650', 'CS-3749', 'NSC-671195', 'AC-13779', 'AC-33943', 'AS-67675', 'A896623', 'J-000870', 'Q4849590', '3,5-Dihydroxytoluene (Orcinol monohydrate / anhydride? )', '4-[(1E,3S)-3,7-dimethyl-3-vinyl-octa-1,6-dienyl]phenol', '4-[(1e,3s)-3-ethenyl-3,7-dimethyl-1,6-octadien-1-yl]phenol', '4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]phenol', 'Chiba', 'A14770', 'Bakuchiol', 'Bakuchiol', '10309-37-2']	256.182715	4.826980000000003	missing	mcebio	pluskal_mce_1D2_K20_id
HWXIGFIVGWUZAO-UHFFFAOYSA-N	HWXIGFIVGWUZAO	Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O	Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O	DOXOFYLLINE	"['DOXOFYLLINE', '69975-86-6', 'Doxophylline', 'Ansimar', 'Dioxyfilline', 'Ventax', 'Maxivent', 'ABC 12/3', 'Synasma', '7-(1,3-Dioxolan-2-ylmethyl)theophylline', 'MFCD00865218', 'MPM23GMO7Z', 'NSC-759645', 'DTXSID7022968', 'ABC-12/3', '1H-Purine-2,6-dione, 7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-', '7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'NCGC00159330-02', '7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione', '7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'DTXCID002968', 'Doxofilina', 'Doxofyllinum', 'Doxofylline [USAN:INN]', 'Doxofilina [INN-Spanish]', 'Doxofyllinum [INN-Latin]', '7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'CAS-69975-86-6', 'SR-01000789760', 'EINECS 274-239-6', 'UNII-MPM23GMO7Z', 'BRN 0561195', ""2-(7'-Theophyllinemethyl)-1,3-dioxolane"", 'Doxofylline,(S)', 'Maxivent (TN)', ""2-(7'-Teofillinmetil)-1,3-diossolano [Italian]"", '7UH', ""2-(7'-Teofillinmetil)-1,3-diossolano"", 'DOXOFYLLINE [MI]', 'DOXOFYLLINE [INN]', 'Doxofylline (USAN/INN)', 'DOXOFYLLINE [USAN]', 'Theophylline, 7-(1,3-dioxolan-2-ylmethyl)-', '1H-Purine-2,6-dione, 3,7-dihydro-7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-', '7-(1,3-Dioxolon-2-ylmethyl)-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-purindion', 'DOXOFYLLINE [MART.]', 'SCHEMBL37963', 'DOXOFYLLINE [WHO-DD]', '5-26-14-00120 (Beilstein Handbook Reference)', 'MLS001214637', 'CHEMBL1527608', 'CHEBI:94714', 'Doxofylline, >=98% (HPLC)', 'HMS2090E04', 'HMS2877P10', 'HMS3652H03', 'HMS3714M21', 'HMS3885B09', 'Pharmakon1600-01502358', 'ABC-1213', 'BCP12155', 'HY-B0004', 'Tox21 111577', 'Tox21_111577', 'DO-309', 'NSC759645', 's4164', '7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione', 'AKOS005535592', 'Tox21_111577_1', 'AC-3492', 'CCG-213050', 'CS-8019', 'DB09273', 'DS-7424', 'NSC 759645', 'NCGC00159330-03', 'NCGC00159330-04', 'NCGC00159330-10', 'BD164389', 'SMR000543614', 'SY053230', 'D4302', 'FT-0630792', 'NS00036989', 'SW199176-2', 'D03898', 'D90272', 'AB00828111-06', 'AB00828111_07', 'AB00828111_08', 'A836720', 'L001990', 'Q425887', '7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethylxanthine', 'SR-01000789760-2', 'SR-01000789760-3', '7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-1H-purine-2,6-dione', 'Doxofylline, United States Pharmacopeia (USP) Reference Standard', '7-[(1,3-dioxolan-2-yl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'BBL012263', 'STK735429', 'DOXOFYLLINE', 'Doxofylline', '69975-86-6']"	266.101505	0.1779599999999996	positive	mcebio	pluskal_mce_1D2_K21_id
SFNLLCUAISZNRV-UHFFFAOYSA-N	SFNLLCUAISZNRV	O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21	O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21	1186372-20-2	['1186372-20-2', 'TMN 355', '2-Chloro-N-[(9H-fluoren-9-ylamino)carbonyl]-6-fluorobenzamide', 'TMN355', '1-(2-Chloro-6-fluorobenzoyl)-3-(9H-fluoren-9-yl)urea', 'CHEMBL559525', '2-chloro-N-(9H-fluoren-9-ylcarbamoyl)-6-fluorobenzamide', 'Cyclophilin A inhibitor', 'C21H14ClFN2O2', '1-(2-Chloro-6-fluorobenzoyl)-3-(9H-fluoren-9-yl)-urea', 'TMN355?', 'HMS3743G07', 'BDBM50295470', 'AKOS024458005', 'BS-45744', 'HY-107635', 'CS-0029035', 'G14031', 'Cyclophilin A Inhibitor - CAS 1186372-20-2', 'J-003865', 'N-((9H-Fluoren-9-yl)carbamoyl)-2-chloro-6-fluorobenzamide', '1186372-20-2', 'TMN355', '1186372-20-2']	380.072784	4.144350000000002	negative	mcebio	pluskal_mce_1D2_K21_id
LIRYPHYGHXZJBZ-UHFFFAOYSA-N	LIRYPHYGHXZJBZ	CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1	CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1	Trametinib	['Trametinib', '871700-17-3', 'GSK1120212', 'Mekinist', 'GSK-1120212', 'JTP 74057', 'JTP-74057', 'GSK 1120212', 'Trametinib (GSK1120212)', 'N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]acetamide', 'TMT212', 'trametinibum', 'UNII-33E86K87QN', 'GSK212', 'CHEBI:75998', 'TMT-212', 'Trametinib [USAN]', '33E86K87QN', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide', 'Trametinib (USAN)', 'MFCD17215075', 'N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide', 'Acetamide, N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-3,4,6,7-tetrahydro-6,8- dimethyl-2,4,7-trioxopyrido(4,3-d)pyrimidin-1(2H)-yl)phenyl)-', 'Trametinib [USAN:INN]', 'JTP74057', 'N-(3-(3-Cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7- tetrahydropyrido(4,3-d)pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-(3-{3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7- tetrahydropyrido(4,3-d)pyrimidin-1(2H)-yl}phenyl)acetamide', 'N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]acetamide', 'QOM', 'TRAMETINIB [MI]', 'TRAMETINIB [INN]', 'TRAMETINIB [VANDF]', 'TRAMETINIB [WHO-DD]', 'SCHEMBL170938', 'GTPL6495', 'GSK1120212 (Trametinib)', 'CHEMBL2103875', 'MEK Inhibitor GSK1120212', 'EX-A022', 'L01XE25', 'LIRYPHYGHXZJBZ-UHFFFAOYSA-N', 'BCPP000218', 'DTXSID901007381', 'HMS3295I05', 'HMS3656J11', 'BCP02307', 'BDBM50531540', 'NSC758246', 'NSC800956', 's2673', 'AKOS015850628', 'AM90271', 'CCG-264976', 'CS-0060', 'DB08911', 'EX-5957', 'NSC-758246', 'NSC-800956', 'SB16553', 'NCGC00263180-01', 'NCGC00263180-07', 'NCGC00263180-14', 'AC-25891', 'AS-19382', 'HY-10999', 'N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodo-anilino)-6,8-dimethyl-2,4,7-trioxo-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide', 'SY067882', 'FT-0688438', 'NS00040692', 'SW218089-2', 'A25168', 'D10175', 'EN300-25299821', 'GSK1120212,JTP-74057, GSK212', 'SR-01000941589', 'J-523325', 'Q7833138', 'SR-01000941589-1', 'BRD-K12343256-001-01-4', 'Acetamide, N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]-', 'N-(3-(3-cyclopropyl-5-(2-fluoro-4-iodophenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide', 'N-[3-[3-Cyclopropyl-5-[(2-Fluoro-4-Iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2h)-yl]phe nyl]acetamide', 'N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxopyrido[3,4-e]pyrimidin-1-yl]phenyl]acetamide', 'N-{3-[3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}ethanimidic acid', 'N-{3-[3-cyclopropyl-5-(2-fluoro-4-iodophenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydro-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl}acetamide', 'GSK1120212 - JTP-74057', 'A1-01871', '1187431-43-1', 'Trametinib (DMSO solvate)', 'Trametinib DMSO solvate', 'Trametinib DMSO', 'TRAMETINIB DIMETHYL SULFOXIDE', 'GSK1120212B', 'UNII-BSB9VJ5TUT', 'CHEBI:75991', 'BSB9VJ5TUT', 'GSK-1120212B', 'Trametinib dimethyl sulfoxide [USAN]', 'N-(3-(3-Cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide compound with (methylsulfinyl)methane (1:1)', 'Mekinst', 'N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide;methylsulfinylmethane', 'Mekinist (TN)', 'SCHEMBL1516331', 'CHEMBL2105741', 'DTXSID30152223', 'JTP-74057 (DMSO solvate)', 'AMY30057', 'BCP06093', 'EX-A5800', 'GSK-1120212 (DMSO solvate)', 'HY-10999A', 'MFCD21609250', 's4484', 'CS-0061', 'AC-30850', 'AS-17069', 'Trametinib dimethyl sulfoxide (JAN/USAN)', 'TRAMETINIB DIMETHYL SULFOXIDE [MI]', 'TRAMETINIB DIMETHYL SULFOXIDE [JAN]', 'FT-0696678', 'TRAMETINIB DIMETHYL SULFOXIDE [WHO-DD]', 'D10176', 'TRAMETINIB DIMETHYL SULFOXIDE [ORANGE BOOK]', 'J-524976', 'Q27145671', 'GSK-1120212 DMSO solvate;JTP-74057 DMSO solvate', 'Equimolecular combination of N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8- dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido(4,3-d)pyrimidin-1(2H)- yl)phenyl)acetamide with dimethyl-lambda(sup 4)-sulfanone', 'N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide(methylsulfinyl)methane', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide; methanesulfinylmethane', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide--(methylsulfinyl)methane (1/1)', 'GSK-1120212 (DMSO solvate); JTP-74057 (DMSO solvate)', 'Trametinib', 'Trametinib (DMSO solvate)', '1187431-43-1']	615.07788	4.824820000000003	both	mcebio	pluskal_mce_1D2_K21_id
JUPOTOIJLKDAPF-UHFFFAOYSA-N	JUPOTOIJLKDAPF	Cc1nc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)ccc1	Cc1nc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)ccc1	ARRY-382	['ARRY-382', '1313407-95-2', 'ARRY382', 'PF-07265804', 'N-[3-cyclopropyl-1-[(6-methylpyridin-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide', 'N-(3-cyclopropyl-1-((6-methylpyridin-2-yl)methyl)-1H-indazol-4-yl)-7-(2-(4-methylpiperazin-1-yl)ethoxy)imidazo[1,2-a]pyridine-3-carboxamide', 'ARRY 382', 'GTPL9108', 'SCHEMBL2048345', 'CHEMBL3644252', 'JUPOTOIJLKDAPF-UHFFFAOYSA-N', 'BDBM132068', 'EX-A3682', 'US8841455, 65 Step D', 'AKOS040754590', 'TS-08822', 'HY-136362', 'CS-0128724', 'PF07265804', 'c-Fms-IN-12', 'ARRY-382', 'ARRY-382', '1313407-95-2']	564.296122	2.4871300000000014	positive	mcebio	pluskal_mce_1D2_K21_id
OGAKLTJNUQRZJU-UHFFFAOYSA-N	OGAKLTJNUQRZJU	OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1	OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1	DIPHENIDOL	['DIPHENIDOL', 'Difenidol', 'Vontrol', '972-02-1', 'Avomol', 'Nometic', 'Difenidolo [DCIT]', 'diphenadol', 'Difenidolo', 'Difenidolum', 'Difenidolum [INN-Latin]', 'alpha,alpha-Diphenyl-1-piperidinebutanol', 'Diphenyl(3-(1-piperidyl)propyl)carbinol', '1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol', 'SKF 478', 'Diphenidol [USAN]', '1,1-diphenyl-4-piperidin-1-ylbutan-1-ol', 'SK&F 478', 'SK&F-478', 'Difenidol [INN]', 'SK-478', 'CHEBI:4638', '1-Piperidinebutanol, .alpha.,.alpha.-diphenyl-', 'NQO8R319LY', 'DTXSID3022950', 'Difenidol HCl', '1-Piperidinebutanol, a,a-diphenyl-', 'NCGC00016624-03', 'DTXCID502950', 'Deiphenidol Hydrochloride', '19-11-4', 'CAS-972-02-1', 'HSDB 3316', 'Diphenidol (USAN/INN)', 'EINECS 213-540-9', 'UNII-NQO8R319LY', 'BRN 0265884', 'Benzhydrol, alpha-(3-piperidinopropyl)-', '1-Piperidinebutanol, alpha,alpha-diphenyl-', 'DIPHENIDOL [MI]', 'Prestwick0_000252', 'Prestwick1_000252', 'Prestwick2_000252', 'Prestwick3_000252', 'DIPHENIDOL [HSDB]', 'DIPHENIDOL [VANDF]', 'CHEMBL936', 'DIFENIDOL [WHO-DD]', 'SCHEMBL34469', 'BSPBio_000064', 'SPBio_002283', 'BPBio1_000072', 'GTPL7163', 'OGAKLTJNUQRZJU-UHFFFAOYSA-', 'SK&F-478A', 'OGAKLTJNUQRZJU-UHFFFAOYSA-N', '1H-INDENE-5-CARBOXYLIC ACID,2,3-DIHYDRO-3-OXO-,ETH', 'HMS3429M14', 'HY-A0270', 'Tox21_113073', 'BDBM50225701', 'AKOS001675735', 'Tox21_113073_1', 'AC-4261', 'DB01231', 'K-478-A', 'NCGC00016624-01', 'NCGC00016624-02', 'NCGC00016624-05', 'CAS-3254-89-5', 'Benzhydrol, .alpha.-(3-piperidinopropyl)-', 'CS-0017619', 'FT-0653192', 'NS00040512', '.alpha.,.alpha.-Diphenyl-1-piperidinebutanol', '1,1-Diphenyl-4-(1-piperidinyl)-1-butanol #', 'C06961', 'D03858', 'EN300-22536348', 'Q5279734', 'BRD-K01663662-003-03-8', 'InChI=1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2', '3254-89-5', 'Diphenidol (hydrochloride)', 'Diphenidol hydrochloride', 'difenidol hydrochloride', 'Diphenidol HCl', '1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride', 'Cephadol', 'Celmidol', 'Satanolon', 'Verterge', 'Ansmin', 'Cerrosa', 'Maniol', 'Yesdol', '1,1-Diphenyl-4-piperidino-1-butanol hydrochloride', 'SK&F 478-A', 'Difenidol, HCl', 'SKF 478 hydrochloride', 'Diphenidol hydrochloride [USAN]', '2C64', 'NSC-23012', 'C21H28ClNO', 'DG355XWQ4T', 'alpha,alpha-Diphenyl-1-piperidinebutanol hydrochloride', 'MLS000069816', '1,1-diphenyl-4-piperidin-1-ylbutan-1-ol hydrochloride', 'Difenidolin', 'Cefadol', 'Mecalmin', 'Pineroro', 'SMR000058238', 'Tenesdol', 'Wansar', '1,1-DIPHENYL-4-(PIPERIDIN-1-YL)BUTAN-1-OL HCL', '1,1-diphenyl-4-piperidin-1-ylbutan-1-ol;hydrochloride', 'Diphenidol hydrochloride (USAN)', 'SKF 478-A', 'EINECS 221-850-0', 'NSC 23012', 'UNII-DG355XWQ4T', 'Cephadol (TN)', 'Prestwick_886', 'Vontrol (TN)', '1,1-diphenyl-4-(1-piperidyl)butan-1-ol hydrochloride', 'alpha,alpha-Diphenylpiperidine-1-butanol hydrochloride', '1,1-Diphenyl-4-piperidino-1-butanol', '1-Piperidinebutanol, alpha,alpha-diphenyl, hydrochloride', 'Opera_ID_631', 'CHEMBL1529', 'Difenidol Hydrochloride,(S)', 'MLS002222273', 'SCHEMBL195192', 'Difenidol hydrochloride (JP17)', 'CHEBI:31481', 'DTXSID10186248', '1-Piperidinebutanol, .alpha.,.alpha.-diphenyl-, hydrochloride', 'HMS1568D06', 'SK&F-478-A', 'BCP13983', 'HY-A0082', 'NSC23012', 'SK-478-A', 'AC-335', 'DIFENIDOL HYDROCHLORIDE [JAN]', 'DIPHENIDOL HYDROCHLORIDE [MI]', 'MFCD00151479', 's4292', 'AKOS007930367', 'CCG-220252', 'DIFENIDOL HYDROCHLORIDE [MART.]', 'DS-1389', 'DIFENIDOL HYDROCHLORIDE [WHO-DD]', 'DIPHENIDOL HYDROCHLORIDE [VANDF]', 'BD164368', 'Diphenidol hydrochloride, >=98% (HPLC)', 'D2062', 'FT-0667646', 'SW197007-3', 'DIPHENIDOL HYDROCHLORIDE [ORANGE BOOK]', 'A14244', 'D01318', 'EN300-122618', 'A875587', 'SR-01000721935', '1-Piperidinebutanol,.alpha.-diphenyl, hydrochloride', '1-Piperidinebutanol,.alpha.-diphenyl-, hydrochloride', 'J-018780', 'SR-01000721935-2', 'Q27276383', 'Z57257314', '1,1-Diphenyl-4-(piperidin-1-yl)butan-1-olhydrochloride', '1-(4-Hydroxy-4,4-diphenylbutyl)piperidine Hydrochloride', 'Butanol,1,1-diphenyl-4-(1-piperidyl)-, hydrochloride', '.alpha.,.alpha.-Diphenyl-1-piperidinebutanol hydrochloride', '1,1-Diphenyl-4-piperidino-1-butanol hydrochloride; Difenidol HCL', 'DIPHENIDOL', 'Diphenidol (hydrochloride)', '3254-89-5']	309.209264	4.079180000000004	positive	mcebio	pluskal_mce_1D2_K21_id
DEDHMXBDEJSZFE-KRWDZBQOSA-N	DEDHMXBDEJSZFE	CCNCCN(CC)c1nc(Nc2cc3c(cc2)nco3)nc(NC(C)C2CCCCC2)n1	CCNCCN(CC)c1nc(Nc2cc3c(cc2)nco3)nc(N[C@@H](C)C2CCCCC2)n1	LS-102	['LS-102', '1456891-34-1', '(S)-N2-(Benzo[d]oxazol-6-yl)-N4-(1-cyclohexylethyl)-N6-ethyl-N6-(2-(ethylamino)ethyl)-1,3,5-triazine-2,4,6-triamine', '6-N-(1,3-Benzoxazol-6-yl)-4-N-[(1S)-1-cyclohexylethyl]-2-N-ethyl-2-N-[2-(ethylamino)ethyl]-1,3,5-triazine-2,4,6-triamine', 'SCHEMBL17265617', 'AKOS040733622', 'MS-28237', 'PD157582', 'HY-135844', 'CS-0114389', 'G17226', 'Z4609391014', 'LS-102', 'LS-102', '1456891-34-1']	452.301208	2.62204	positive	mcebio	pluskal_mce_1D2_K21_id
IVTVGDXNLFLDRM-HNNXBMFYSA-N	IVTVGDXNLFLDRM	Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1	Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2)[nH]1	112887-68-0	['112887-68-0', 'Raltitrexed', 'Tomudex', 'ZD1694', 'ZD-1694', 'ICI-D1694', 'D-1694', 'D1694', 'ICI D1694', 'ZD-16', 'CHEBI:5847', '(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid', 'Raltitrexed (Tomudex)', 'FCB9EGG971', 'ZD 1694', 'CHEMBL225071', 'N-(5-(N-(3,4-Dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino)-2-thenoyl)-L-glutamic acid', 'DTXSID0046482', 'ICI-D-1694', 'NSC-639186', 'N-(5-(((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thenoyl)-L-glutamic acid', 'NCGC00229704-01', '(2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid', '(S)-2-(5-(Methyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-methyl)amino)thiophene-2-carboxamido)pentanedioic acid', '(S)-2-(5-(methyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pentanedioic acid', 'L-Glutamic acid, N-((5-(((1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thienyl)carbonyl)-', 'N-(5-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino]-2-thenoyl)-L-glutamic acid', 'DTXCID8026482', '(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid', 'D16', 'Tomudex (TN)', 'D 1694', 'CAS-112887-68-0', 'UNII-FCB9EGG971', 'Raltitrexed (JAN/USAN/INN)', '1hvy', '2kce', '2tsr', 'ZN-D1694', 'KS-5069', 'ZD1694; Raltitrexed', 'RALTITREXED [MI]', 'RALTITREXED [INN]', 'RALTITREXED [JAN]', 'RALTITREXED [USAN]', 'SCHEMBL7438', 'RALTITREXED [MART.]', 'RALTITREXED [WHO-DD]', 'MLS001424225', 'MLS006010125', 'Raltitrexed [USAN:INN:BAN]', 'GTPL7403', 'BDBM18795', '1i00', 'HMS2052I03', 'HMS3715P08', '(S)-2-(5-(methyl((2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pentanedioic acid', 'AMY42113', 'N-(5-(N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino)-2-thenoyl)-L-glutamic acid;(S)-2-(5-(Methyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pentanedioic acid', 'Tox21_112237', 'BDBM50027655', 'MFCD00864168', 'NSC639186', 's1192', 'AKOS015894877', 'AKOS015994729', 'Tox21_112237_1', 'CCG-101075', 'CCG-221273', 'DB00293', 'NC00325', 'NCGC00263534-02', 'HY-10821', 'L-Glutamic acid, N-[[5-[[(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-', 'NCI60_013008', 'SMR000469217', 'SMR002529608', 'BCP0726000267', 'R0208', 'SW197705-2', 'D01064', 'AB00698356-05', 'EN300-27032179', 'SR-01000763351', 'J-524216', 'SR-01000763351-3', 'BRD-K89839824-001-01-2', 'Q15304877', 'N-[[5-[[(1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-L-glutamic acid', 'ZD1694; D1694; ICI-D1694', '112887-68-0', 'Raltitrexed', '112887-68-0']	458.126005	1.90395	both	mcebio	pluskal_mce_1D2_K21_id
KRMMQWXJLDORCJ-OALUTQOASA-N	KRMMQWXJLDORCJ	CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C	Z-Lvg-chn2	['Z-Lvg-chn2', '119670-30-3', 'Z-Leu-Val-Gly diazomethyl ketone', 'L-Valinamide, N-[(phenylmethoxy)carbonyl]-L-leucyl-N-(3-diazo-2-oxopropyl)- (9CI)', 'benzyl (S)-1-((S)-1-(3-diazo-2-oxopropylamino)-3-methyl-1-oxobutan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamate', 'MFCD00151629', 'AKOS040756244', 'MS-28029', 'HY-108137', 'CS-0027423', 'G12414', 'Benzyl ((S)-1-(((S)-1-((3-diazo-2-oxopropyl)amino)-3-methyl-1-oxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate', 'Benzyl N-[(2S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate', 'Z-L-Leu-L-Val-Gly-Diazomethane', 'Z-Lvg-chn2', 'Z-LVG-CHN2', '119670-30-3']	445.232519	1.3994900000000003	negative	mcebio	pluskal_mce_1D2_K21_id
NVHPXYIRNJFKTE-HAGHYFMRSA-N	NVHPXYIRNJFKTE	NCCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O	NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O	Cyclo(-RGDfK)	['Cyclo(-RGDfK)', '161552-03-0', 'Cyclo (-RGDfK)', '2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid', 'CHEMBL2332367', 'cyclo(Arg-Gly-Asp-D-Phe-Lys)', 'cyclo-(Arg-Gly-Asp-D-Phe-Lys)', 'cyclo(Arg-Gly-Asp-DPhe-Lys)', 'cyclo[Arg-Gly-Asp-d-Phe-Lys]', 'cyclo-[Arg-Gly-Asp-d-Phe-Lys]', '2-((2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid', 'Cyclo(RGDfK)', 'cyclo-rgdfk', 'Cyclo(-Arg-Gly-Asp-D-Phe-Lys)', 'cyclo(-RGDfK)?', 'SCHEMBL7743533', 'SCHEMBL17364341', 'DTXSID30436575', 'NVHPXYIRNJFKTE-HAGHYFMRSA-N', 'EX-A4060', 'HY-P0023', 'BDBM50429459', 'AKOS030526608', 'CS-4203', 'MS-30644', 'A918886', 'Cyclo(Arg-Gly-Asp-D-Phe-Lys-)', '500577-51-5', 'Cyclo(-RGDfK) (TFA)', 'Cyclo(-RGDfK) Trifluoroacetate', 'Cyclo (-RGDfK) 2,2,2-Trifluoroacetic acid', 'Cyclo(L-arginylglycyl-L-a-aspartyl-D-phenylalanyl-L-lysyl),mono(trifluoroacetate)', 'Cyclo(-RGDfK) TFA', '2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid', 'Cyclo(-RGDfK), TFA salt', 'Cyclo(-RGDfK)Trifluoroacetate', 'HY-P0023A', 'MFCD20488083', 's7834', 'CCG-270399', 'BP-40000', 'BS-17116', 'CS-0102584', 'C75334', 'Cyclo(-Arg-Gly-Asp-D-Phe-Lys) Trifluoroacetate', 'A914175', '2-((2S,5R,8S,11S)-8-(4-Aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid Trifluoroacetate (1:1)', 'Cyclo(-RGDfK)', 'Cyclo(-RGDfK) (TFA)', '500577-51-5']	603.312895	-3.099309999999999	both	mcebio	pluskal_mce_1D2_K21_id
ZZVUWRFHKOJYTH-UHFFFAOYSA-N	ZZVUWRFHKOJYTH	CN(C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	diphenhydramine	['diphenhydramine', '58-73-1', 'Benadryl', 'Benzhydramine', '2-(Benzhydryloxy)-N,N-dimethylethanamine', 'Alledryl', 'Probedryl', 'Dihidral', 'Antistominum', 'Benzhydraminum', 'Benzhydroamina', 'Diphantine', 'Difenhydramin', 'Allergical', 'Baramine', 'Benachlor', 'Benadrin', 'Benodine', 'Benzantine', 'Benzhydril', 'Betramin', 'Debendrin', 'Dermistina', 'Dermodrin', 'Desentol', 'Diabenyl', 'Diabylen', 'Dibondrin', 'Difedryl', 'Drylistan', 'Histaxin', 'Hyadrine', 'Ibiodral', 'Medidryl', 'Mephadryl', 'Novamina', 'Syntedril', 'Amidryl', 'Antomin', 'Benapon', 'Benodin', 'Benylan', 'Dylamon', 'Nausen', 'Diphenylhydramine', 'Difenidramina', 'Bagodryl', 'Automin', 'Dabylen', 'Rigidyl', 'Dimedrol base', 'Antitussive', 'Difenhidramina', 'Diphenhydraminum', 'Benylin', 'Dimehydrinate', 'Allergina', 'Benzhydryl', 'O-Benzhydryldimethylaminoethanol', '2-(Benzhydryloxy)-N,N-dimethylethylamine', 'Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-', 'Restamin', 'Diphen', 'FAR 90X2', 'PM 255', '2-(Diphenylmethoxy)-N,N-dimethylethylamine', 'alpha-(2-Dimethylaminoethoxy)diphenylmethane', 'beta-Dimethylaminoethanol diphenylmethyl ether', 'N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine', '2-(diphenylmethoxy)-N,N-dimethylethanamine', 'beta-Dimethylaminoethylbenzhydrylether', 'Difenhidramina [INN-Spanish]', 'Diphenhydraminum [INN-Latin]', 'Diphenhdyra', 'N-(Benzhydryloksy-etylo)dwumetyloamina', 'CCRIS 1959', '[2-(diphenylmethoxy)ethyl]dimethylamine', '2-Diphenylmethoxy-N,N-dimethylethylamine', 'HSDB 3066', 'EINECS 200-396-7', 'UNII-8GTS82S83M', 'Ethylamine, N,N-dimethyl-2-(diphenylmethoxy)-', '2-diphenylmethoxy-N,N-demthylethanamine', 'beta-dimethylaminoethyl benzhydryl ether', 'BRN 1914136', '8GTS82S83M', 'CHEBI:4636', 'DTXSID4022949', 'beta-Dimethylamino-aethyl-benzhydryl-aether', 'N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE', 'Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-', 'CHEMBL657', '58-73-1 (free base)', '2-[(Phenyl-4-D)(phenyl)methoxy]-N,N-dimethylethanamine', 'ORPHENADRINE IMPURITY D', 'DTXCID802949', 'Benhydramin', 'S51', 'Diphenylhydramin', 'EC 200-396-7', 'Dimedrolum', 'Allergan', 'Benzantin', 'MFCD00274173', '2122800-18-2', 'NCGC00015335-07', 'Allergeval', 'Dibendrin', 'Dimedryl', 'Dryistan', 'Rigidil', 'Syntodril', 'Aleryl', 'Ben-allergin', 'Allergan B', 'Difenidramina [Italian]', '2PM', 'Difenhidramina (INN-Spanish)', 'Diphenhydraminum (INN-Latin)', 'DIPHENHYDRAMINE (MART.)', 'DIPHENHYDRAMINE [MART.]', 'Diphenhydramine [INN:BAN:JAN]', 'CAS-58-73-1', 'Restamin (TN)', 'N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine', 'Benadryl (hydrochloride)', 'NCGC00015335-09', 'CAS-147-24-0', 'N-(Benzhydryloksy-etylo)dwumetyloamina [Polish]', '2-benzhydryloxy-N,N-dimethylethanamine', 'beta-Dimethylamino-aethyl-benzhydryl-aether [German]', 'Difenhydramine', 'Diphenydramine', 'Dobacen', 'Allergan (Salt/Mix)', 'Eldadryl (Salt/Mix)', 'Histacyl (Salt/Mix)', 'Restamin (Salt/Mix)', '2-benzhydryloxy-N,N-dimethyl-ethanamine', 'Spectrum_000980', '2-benzhydryloxyethyl-N,N-dimethylammonium', 'Antitussive (Salt/Mix)', 'Prestwick0_000065', 'Prestwick1_000065', 'Prestwick2_000065', 'Prestwick3_000065', 'Spectrum2_000961', 'Spectrum3_000400', 'Spectrum4_000520', 'Spectrum5_000915', 'Lopac-D-3630', '2-[(diphenylmethyl)oxy]-N,N-dimethylethanamine', 'diacAfylline diphAnhydramine', 'DIPHENHDYRA [VANDF]', 'Cambridge id 6699980', 'SCHEMBL4064', 'thAobrate de diphAnhydramine', 'DIPHENHYDRAMINE [MI]', 'Lopac0_000377', 'Oprea1_254625', 'BSPBio_000249', 'BSPBio_002219', 'Dimethylamine benzhydryl ester', 'DIPHENHYDRAMINE [INN]', 'DIPHENHYDRAMINE [JAN]', 'KBioGR_001099', 'KBioSS_001460', 'MLS002222276', 'BIDD:GT0152', 'Diphenhydramine (JP17/INN)', 'DIPHENHYDRAMINE [HSDB]', 'DivK1c_000368', 'SPBio_000961', 'SPBio_002170', 'DIPHENHYDRAMINE [VANDF]', 'BPBio1_000275', 'GTPL1224', '2-(Benzhydryloxy)-N,N-dimethylethylamine, hydrochloride', 'DIPHENHYDRAMINE [WHO-DD]', 'KBio1_000368', 'KBio2_001460', 'KBio2_004028', 'KBio2_006596', 'KBio3_001439', 'D04AA32', 'N,N-Dimethyl-2-(diphenylmethoxy)-ethylamine hydrochloride', 'R06AA02', 'NINDS_000368', 'O-Benzhydryl(dimethylamino)ethanol', 'HMS2089E06', 'HMS2230L19', 'HMS3373E03', 'HY-B0303', 'Tox21_110127', 'BDBM50017674', 'MFCD31699960', 'NSC665800', 'AKOS003658554', 'Tox21_110127_1', '(2-Benzhydryloxy-ethyl)-dimethyl-amine', 'CCG-204472', 'DB01075', 'GS-3196', 'NSC-665800', 'SDCCGSBI-0050365.P005', 'IDI1_000368', 'NCGC00015335-01', 'NCGC00015335-02', 'NCGC00015335-03', 'NCGC00015335-04', 'NCGC00015335-05', 'NCGC00015335-06', 'NCGC00015335-08', 'NCGC00015335-10', 'NCGC00015335-11', 'NCGC00015335-12', 'NCGC00015335-13', 'NCGC00015335-14', 'NCGC00015335-17', 'NCGC00015335-28', 'NCGC00024414-03', 'NCGC00024414-04', 'NCGC00024414-06', 'AC-13704', 'NCI60_002916', 'NCI60_022782', 'S 51', 'SMR001307259', 'SY053190', 'SY246339', '2-(Benzohydryloxy)-N,N-dimethylethylamine', 'N,N-Dimethyl-2-diphenylmethyloxyethylamine', 'SBI-0050365.P004', '2-(Benzhydryloxy)-N,N-dimethylethanamine #', '.beta.-(Dimethylamino)ethyl benzhydryl ether', '.beta.-Dimethylamino-aethyl-benzhydryl-aether', 'AB00053460', 'CS-0013574', 'D4744', 'Ethylamine, 2-diphenylmethoxy-N,N-dimethyl-', 'FT-0625221', 'NS00010439', '2-[di(phenyl)methoxy]-N,N-dimethylethanamine', 'Benadryl; Benzhydramine; Alledryl; Probedryl;', '.alpha.-(2-Dimethylaminoethoxy)diphenylmethane', 'C06960', 'D00300', 'F19220', 'AB00053460-22', 'AB00053460-23', 'AB00053460_24', 'AB00053460_25', 'EN300-7422367', '.beta.-(Dimethylamino)ethanol diphenylmethyl ether', '2-(Benzhydryloxy)-N pound notN-dimethylethanamine', 'A831996', 'DIPHENHYDRAMINE; ANTISTOMINUM; BENZHYDRAMINE', 'Diphenylmethanol, (N,N-dimenthylaminoethyl) ether', 'L000227', 'Q413486', 'Q-201002', 'BRD-K47278471-003-05-7', 'BRD-K47278471-003-15-6', 'ORPHENADRINE CITRATE IMPURITY D [EP IMPURITY]', '110491-04-8', 'Dibenil', 'Hydramine', 'Silphen', 'Beldin', 'Belix', 'STK103720', '147-24-0', 'Diphenhydramine (hydrochloride)', 'DIPHENHYDRAMINE HYDROCHLORIDE', 'Diphenhydramine HCl', 'Dimedrol', 'Allergival', 'Carphenamine', 'Bendylate', 'Carphenex', 'Cathejell', 'Denydryl', 'Diphamine', 'Eldadryl', 'Fenylhist', 'Noctomin', 'Ambenyl', 'Felben', 'Prodryl', 'Bena', 'Diphenhydramine.HCl', 'Paradryl', 'Vicks Formula 44', 'Benzhydramine hydrochloride', 'Dobacen hydrochloride', 'Dimedrol hydrochloride', 'Benzantin hydrochloride', 'Difenhydramine hydrochloride', '2-(benzhydryloxy)-N,N-dimethylethanamine hydrochloride', 'Diphenylhydramine hydrochloride', 'NCI-C56075', 'Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride', '2-(Benzhydryloxy)-N,N-dimethylethylamine hydrochloride', 'MFCD00012479', 'Diphenhydramine HCl (Benadryl)', '2-(Diphenylmethoxy)-N,N-dimethylethylamine hydrochloride', 'N-(2-Diphenylmethoxyethyl)-N,N-dimethylamine hydrochloride', 'NSC-33299', 'TC2D6JAD40', 'Diphenhydramine-d6Hydrochloride', 'MLS000028428', 'Diphenhydramine-d5 hydrochloride', 'DTXSID4020537', '2-benzhydryloxy-N,N-dimethylethanamine;hydrochloride', '147-24-0 (HCl)', 'Sedopretten', 'Halbmond', 'Histacyl', 'SMR000058353', 'Wehydryl', 'Resmin', 'Vena', 'Sekundal-D', '2-Diphenylmethoxy-N,N-dimethylethylamine hydrochloride', 'beta-Dimethylaminoethyl benzhydryl ether hydrochloride', 'DTXCID20537', 'alpha-Hydroxydiphenylmethane-beta-dimethylaminoethyl ether hydrochloride', 'Diphenhydramine hydrochloride 100 microg/mL in Acetonitrile', 'Dipjemhist', '2-[(diphenylmethyl)oxy]-N,N-dimethylethanamine hydrochloride', 'Banophen', 'Asdrin', 'Benadryl Preservative Free', 'CHEBI:4637', 'SK-Diphenhydramine', 'Sleep-Eze-3', 'Benadryl hydrochloride', 'CCRIS 2383', '1219795-16-0', 'SR-01000003069', 'EINECS 205-687-2', 'NSC 33299', 'UNII-TC2D6JAD40', 'Tylenol PM Tablets/Caplets', 'Tylenol Cold Night Time Liquid', 'Antitussive Agents', 'Benadryl (TN)', 'Prestwick_177', 'Bayer Select Night Time Pain Relief', 'component of Caladryl', 'Benadril hydrochloride', 'Benzhydrol, beta-dimethylaminoethyl ether hydrochloride', 'Dimedrol-hydrochloride', 'Difenidramina cloridrato', 'CPD000058353', 'Opera_ID_152', 'component of Bena-Fedrin', 'Dimethylamine benzhydryl ester hydrochloride', 'Diphenhydramine hydrochloride [USP:BAN:JAN]', 'Diphenhydramine hydrochloride preservative free', 'Cloridrato de Difenidramina', 'Diphenydramine hydrochloride', 'CHEMBL1620', 'REGID_for_CID_8980', 'SCHEMBL17071', 'MLS000758216', 'MLS001148114', 'MLS001423951', 'MLS002222180', 'SPECTRUM1500256', '[2-(diphenylmethoxy)ethyl]dimethylamine hydrochloride', 'HY-B0303A', 'Diphenhydramine Hydrochloride,(S)', 'DIPHENHYDRAMINE HCL [INCI]', 'HMS1568M11', 'HMS1920I06', 'Pharmakon1600-01500256', 'BCP13546', 'NSC33299', 'Tox21_112991', 'Tox21_201472', 'Tox21_300611', 'Tox21_500377', 'CCG-39755', 'NSC756729', 's1866', 'AKOS005287308', 'AC-3449', 'LP00377', 'NC00060', 'NSC-756729', 'NCGC00024414-05', 'NCGC00093809-01', 'NCGC00093809-02', 'NCGC00093809-03', 'NCGC00093809-04', 'NCGC00093809-05', 'NCGC00254264-01', 'NCGC00259023-01', 'NCGC00261062-01', 'AS-12088', 'Diphenhydramine hydrochloride (JP17/USP)', 'DIPHENHYDRAMINE HYDROCHLORIDE [MI]', 'SY010546', '2-benzhydryloxy-N,N-dimethylethanamine HCl', 'DIPHENHYDRAMINE HYDROCHLORIDE [JAN]', 'WLN: 1N1 & 2OYR & R & GH', '4-ACETOXY-3,5-DIMETHOXYBENZOICACID', 'D0423', 'DIPHENHYDRAMINE HYDROCHLORIDE [MART.]', 'DIPHENHYDRAMINE HYDROCHLORIDE [VANDF]', 'EU-0100377', 'FT-0652576', 'SW198731-2', 'DIPHENHYDRAMINE HYDROCHLORIDE [USP-RS]', 'DIPHENHYDRAMINE HYDROCHLORIDE [WHO-DD]', 'Diphenhydramine hydrochloride, >=98% (HPLC)', 'C07784', 'D 3630', 'D00669', 'EN300-123051', 'Diphenhydramine hydrochloride, analytical standard', 'n-(2-diphenylmethoxyethyl)-n,n-dimethylamine HCl', 'DIPHENHYDRAMINE HYDROCHLORIDE [EP IMPURITY]', 'DIPHENHYDRAMINE HYDROCHLORIDE [ORANGE BOOK]', 'DIPHENHYDRAMINE HYDROCHLORIDE [EP MONOGRAPH]', 'DIPHENHYDRAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'Q-201003', 'SR-01000003069-2', '2-(benzhydryloxy)-N,N-dimethylethanaminehydrochloride', '2-benzhydryloxy-N,N-dimethylethanamine;hydron;chloride', '2-Diphenylmethoxy-N,N-dimethylethanamine hydrochloride', 'Q26841258', 'SR-01000003069-10', '.beta.-Dimethylaminoethyl benzhydryl ether hydrochloride', 'Z2239078678', '2-(benzhydryloxy)-N,N-dimethylethan-1-amine hydrochloride', 'Ethylamine,N-dimethyl-2-(diphenylmethoxy)-, hydrochloride', 'Diphenhydramine Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride (1:1)', '.alpha.-Hydroxydiphenylmethane-.beta.-dimethylaminoethyl ether hydrochloride', 'Diphenhydramine hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Diphenhydramine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Diphenhydramine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '8052-21-9', 'Diphenhydramine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'diphenhydramine', 'Diphenhydramine (hydrochloride)', '147-24-0']	255.162314	3.244780000000002	positive	mcebio	pluskal_mce_1D2_K22_id
WDHOIABIERMLGY-CMJOXMDJSA-N	WDHOIABIERMLGY	CC1Cc2c3cn[nH]c3ccc2C(c2ncc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F	C[C@@H]1Cc2c3cn[nH]c3ccc2[C@@H](c2ncc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F	Camizestrant	['Camizestrant', '2222844-89-3', 'AZD-9833', 'UNII-JUP57A8EPZ', 'AZD9833', 'Camizestrant [USAN]', 'JUP57A8EPZ', 'AZ14066724', 'N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine', 'AZ-14066724', 'WHO 11592', '3-Pyridinamine, N-(1-(3-fluoropropyl)-3-azetidinyl)-6-((6S,8R)-6,7,8,9-tetrahydro-8-methyl-7-(2,2,2-trifluoroethyl)-3H-pyrazolo(4,3-F)isoquinolin-6-yl)-', 'N-(1-(3-fluoropropyl)azetidin-3-yl)-6-((6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,3-f]isoquinolin-6-yl)pyridin-3-amine', 'CAMIZESTRANT [INN]', 'CAMIZESTRANT [WHO-DD]', 'CHEMBL4650365', 'SCHEMBL20089710', 'GTPL12716', 'WDHOIABIERMLGY-CMJOXMDJSA-N', 'EX-A5025', 'NSC828717', 'AKOS040733130', 'AT22885', 'compound 28 PMID: 32910656]', 'NSC-828717', 'MS-28839', 'HY-136255', 'CS-0121043', 'N-(1-(3-FLUOROPROPYL)-3-AZETIDINYL)-6-((6S,8R)-8-METHYL-7-(2,2,2-TRIFLUOROETHYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZOLO(4,3-F)ISOQUINOLIN-6-YL)-3-PYRIDINAMINE', 'Camizestrant', 'AZD-9833', '2222844-89-3']	476.231158	3.3387400000000023	positive	mcebio	pluskal_mce_1D2_K22_id
OFRMASLPWOMYHN-UHFFFAOYSA-N	OFRMASLPWOMYHN	COc1c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]cnc3n2)ccc(N2CCC(O)CC2)c1	COc1c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]cnc3n2)ccc(N2CCC(O)CC2)c1	Mps1-IN-3	['Mps1-IN-3', '1609584-72-6', 'CHEMBL4474534', '1-(4-((6-((2-(isopropylsulfonyl)phenyl)amino)-9H-purin-2-yl)amino)-3-methoxyphenyl)piperidin-4-ol', '1-(4-((6-((2-(isopropylsulfonyl) phenyl)amino)-9H-purin-2-yl) amino)-3- methoxyphenyl) piperidin-4-ol', '1-{3-METHOXY-4-[(6-{[2-(PROPANE-2-SULFONYL)PHENYL]AMINO}-9H-PURIN-2-YL)AMINO]PHENYL}PIPERIDIN-4-OL', 'amino)-3- methoxyphenyl)', 'Mps1-IN-3?', 'phenyl)amino)-9H-purin-2-yl)', 'SCHEMBL18018796', 'EX-A4963', 'BDBM50512457', 'AKOS030526606', 'AKOS040742168', 'CS-3412', '1-(4-((6-((2-(isopropylsulfonyl)', 'Mps1-IN-3, >=98% (HPLC)', 'NCGC00402294-03', 'AS-16564', 'HY-12401', '1-(4-((6-((2-(Isopropylsulfonyl)phenyl)amino)-7H-purin-2-yl)amino)-3-methoxyphenyl)piperidin-4-ol', '1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol', '1-{3-methoxy-4-[(6-{[2-(propane-2-sulfonyl)phenyl]amino}-7H-purin-2-yl)amino]phenyl}piperidin-4-ol', 'Mps1-IN-3', 'Mps1-IN-3', '1609584-72-6']	537.215823	1.09001	both	mcebio	pluskal_mce_1D2_K22_id
JOOXLOJCABQBSG-UHFFFAOYSA-N	JOOXLOJCABQBSG	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	Fedratinib	['Fedratinib', '936091-26-8', 'Tg-101348', 'TG101348', 'SAR302503', 'SAR-302503', 'N-(tert-butyl)-3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide', 'SAR 302503', 'Inrebic', 'TG 101348', 'Fedratinib (SAR302503, TG101348)', 'UNII-6L1XP550I6', 'N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide', '6L1XP550I6', 'CHEMBL1287853', 'DTXSID90239483', '936091-26-8 (free base)', 'Benzenesulfonamide, N-(1,1-dimethylethyl)-3-((5-methyl-2-((4-(2-(1-pyrrolidinyl)ethoxy)phenyl)amino)-4-pyrimidinyl)amino)-', 'N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide', 'N-Tert-butyl-3-(5-methyl-2-(4-(2-pyrrolidin-1-yl-ethoxy)-phenylamino)-pyrimidin-4-ylamino)-benzenesulfonamide', 'N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide', 'N-TERT-BUTYL-3-((5-METHYL-2-(4-(2-(PYRROLIDIN-1-YL)ETHOXY)ANILINO(PYRIMIDIN-4-YL)AMINO)BENZENESULFONAMIDE', 'Fedratinib [USAN]', 'Fedratinib [USAN:INN]', 'TG101348 (SAR302503)', 'fedratinibum', '2TA', 'FEDRATINIB [MI]', 'FEDRATINIB [INN]', 'Fedratinib (USAN/INN)', 'FEDRATINIB [WHO-DD]', 'Fedratinib (TG101348)', 'TG101348(Fedratinib)?', 'MLS006011155', 'N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide', 'SCHEMBL263741', 'GTPL5716', 'CHEBI:91408', 'DTXCID10161974', 'EX-A170', 'L01XE57', 'HMS3295I03', 'HMS3656L19', 'HMS3744G17', 'HMS3868L03', 'BCP02300', 'BDBM50332294', 'MFCD12922515', 'NSC767600', 'NSC800099', 's2736', 'AKOS015842621', 'CCG-264990', 'CS-0052', 'DB12500', 'EX-5961', 'NSC-767600', 'NSC-800099', 'SB14604', 'NCGC00244252-01', 'NCGC00244252-07', 'AC-30260', 'AS-16248', 'HY-10409', 'N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino) pyrimidin-4-ylamino)benzenesulfonamide', 'SMR004702929', 'NS00071609', 'SW218187-2', 'A25534', 'D10630', 'F17372', 'J-523769', 'Q7670147', 'BRD-K12502280-001-01-5', 'Z2037280076', 'N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzene-1-sulfonamide', 'SAR302503, N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide', 'C27H36N6O3S', 'TG101348(Fedratinib)', 'DA-40258', 'DB-079623', 'FT-0705969', 'FT-0763396', 'FT-0766818', '945381-69-1', '1374744-69-0', 'Fedratinib (hydrochloride hydrate)', 'Fedratinib HCl hydrate', 'fedratinib hydrochloride', 'Fedratinib dihydrochloride monohydrate', 'Fedratinib hydrochloride hydrate', 'UH9J2HBQWJ', 'SAR302503A', '1374744-69-0 (HCl hydrate)', 'N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide hydrochloride hydrate (1:2:1)', 'Fedratinib hydrochloride (USAN)', 'FEDRATINIB HYDROCHLORIDE [USAN]', 'N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide hydrochloride hydrate (1', 'N-(tert-Butyl)-3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamidedihydrochloridehydrate', 'N-tert-Butyl-3-((5-methyl-2-((4-(2-pyrrolidin-1-ylethoxy)phenyl)amino)pyrimidin-4-yl)amino) benzenesulfonamide dihydrochloride monohydrate', 'N-tert-Butyl-3-{5-methyl-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylamino]-pyrimidin-4-ylamino}-benzenesulfonamide dihydrochloride monohydrate', 'Inrebic (TN)', 'fedratinib 2HCl hydrate', 'UNII-UH9J2HBQWJ', 'CHEMBL4297216', 'DTXSID901026309', 'BCP24783', 'EX-A4076', 'TG101348(2ClH.H2O)', 'HY-10409A', 'AC-36508', 'DA-45538', 'MS-30738', 'CS-0028556', 'FEDRATINIB HYDROCHLORIDE [ORANGE BOOK]', 'D11296', 'F81727', 'FEDRATINIB HYDROCHLORIDE MONOHYDRATE [MI]', 'A886472', 'FEDRATINIB DIHYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'BENZENESULFONAMIDE, N-(1,1-DIMETHYLETHYL)-3-((5-METHYL-2-((4-(2-(1-PYRROLIDINYL)ETHOXY)PHENYL)AMINO)-4-PYRIMIDINYL)AMINO)-, HYDROCHLORIDE, HYDRATE (1:2:1)', 'N-(tert-Butyl)-3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide dihydrochloride hydrate', 'N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride', 'TG-101348 (hydrochloride hydrate); SAR 302503 (hydrochloride hydrate)', 'Fedratinib', 'Fedratinib (hydrochloride hydrate)', '1374744-69-0']	524.25696	2.676050000000001	both	mcebio	pluskal_mce_1D2_K22_id
SCZVLDHREVKTSH-UHFFFAOYSA-N	SCZVLDHREVKTSH	COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1	Chrysoeriol	"['Chrysoeriol', '491-71-4', 'Chryseriol', ""3'-Methoxyapigenin"", ""Luteolin 3'-methyl ether"", ""3'-O-Methylluteolin"", ""3'-O-Methyluteolin"", ""4',5,7-trihydroxy-3'-methoxyflavone"", 'Chrysoriol', '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one', ""5,7,4'-Trihydroxy-3'-methoxyflavone"", '4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-', '5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one', 'EINECS 207-742-6', ""3'-Methoxy-4',5,7-trihydroxyflavone"", '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one', '5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone', 'BRN 0295004', 'CRESOROL', 'CCRIS 9338', 'CHEBI:16514', 'UNII-Q813145M20', 'CHEMBL214321', 'Q813145M20', 'DTXSID60197687', ""FLAVONE, 4',5,7-TRIHYDROXY-3'-METHOXY-"", 'MFCD00016780', 'Chrysoeril', 'Scoparol', 'Chrysoeriol?', ""3''-Methoxyapigenin"", 'Chrysoeriol (>90%)', ""Luteolin 3''-methyl ether"", 'MLS001048958', 'SCHEMBL293757', 'cid_5280666', 'DTXCID20120178', 'HMS2271C08', 'AMY36737', 'BCP28924', 'AC9701', 'BDBM50241084', 'LMPK12110799', 'NSC732318', 'AKOS004110683', 'NSC-732318', ""4',5,7-Trihydroxy-3'-methoxy-Flavone"", 'NCGC00163527-01', ""4'',5,7-trihydroxy-3''-methoxyflavone"", 'MS-24322', 'SMR000386981', 'SY252786', '2-(5-methoxy,7-dihydroxy-benzpyran-4-one', 'DB-333932', 'HY-121471', 'CS-0082151', 'NS00031865', '3?-METHOXY-4?,5,7-TRIHYDROXYFLAVONE', 'C04293', 'A854414', 'EN300-17991263', 'SR-01000758948', 'Q2967432', 'SR-01000758948-3', ""Chryseriol;3'-Methoxyapigenin;Luteolin 3'-methyl ether"", '2-(5-methoxy,4-hydroxyphenyl)5,7-dihydroxy-benzpyran-4-one', '5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI', '3 inverted exclamation mark -Methoxy-4 inverted exclamation mark ,5,7-trihydroxyflavone', '1794941-48-2', 'Chrysoeriol-[d3]', 'FT-0665034', 'Chrysoeriol', 'Chrysoeriol', '491-71-4']"	300.063388	0.8272099999999998	both	mcebio	pluskal_mce_1D2_K22_id
XZZHOJONZJQARN-UHFFFAOYSA-N	XZZHOJONZJQARN	O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O	O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O	1,4-DPCA	['1,4-DPCA', '331830-20-7', '53946-49-9', '4-oxo-1H-1,10-phenanthroline-3-carboxylic acid', '4-oxo-1,4-dihydro-[1,10]phenanthroline-3-carboxylic acid', '4-Oxo-1,4-dihydro-1,10-phenanthroline-3-carboxylic acid', 'CHEMBL4475458', 'AC1LA18U', '1,4-dihydrophenonthrolin-4-one-3-Carboxylic acid', 'SCHEMBL703592', 'SCHEMBL13225925', 'DTXSID90332701', 'HMS3649E16', 'BDBM50510129', 'PD127748', 'DB-092855', 'DB-263232', 'CS-0253898', '1,4-dihydrophenanthroline-4-one-3-carboxylic acid', '4-Hydroxy-1,10-phenanthroline-3-carboxylic acid', 'SR-01000946603', 'J-019071', 'SR-01000946603-1', '4,4| inverted exclamation mark-dihydro-4-oxo-1,10-phenanthroline-3-carboxylic acid', '3-Acetyl-1H-[1,10]phenanthrolin-4-one', 'EC-000.2078', '4(1H)-Oxo-1,10-phenanthroline-3-carboxylic acid', '1,4-DPCA', '1,4-DPCA', '331830-20-7']	240.053492	1.7628399999999995	both	mcebio	pluskal_mce_1D2_K22_id
WHKUVVPPKQRRBV-UHFFFAOYSA-N	WHKUVVPPKQRRBV	Cc1c(OCC(=O)O)ccc(Cl)c1	Cc1c(OCC(=O)O)ccc(Cl)c1	MCPA	"['MCPA', '94-74-6', '(4-Chloro-2-methylphenoxy)acetic acid', '2-METHYL-4-CHLOROPHENOXYACETIC ACID', 'Agroxone', '2-(4-Chloro-2-methylphenoxy)acetic acid', 'Metaxon', '4-Chloro-2-methylphenoxyacetic acid', 'Zelan', 'Mephanac', 'Emcepan', 'Netazol', 'Rhonox', 'Herbicide M', 'Hedarex M', 'Hedonal M', 'Okultin M', 'Leuna M', 'Bordermaster', 'Agroxon', 'Chiptox', 'Hornotuho', 'Krezone', 'Linormone', 'Raphone', 'Rhomenc', 'Rhomene', 'Trasan', 'Anicon kombi', 'Dicopur-M', 'Anicon M', 'Cornox-M', 'B-Selektonon M', 'Acetic acid, (4-chloro-2-methylphenoxy)-', '2,4-MCPA', 'Hormotuho', 'Leyspray', 'Kilsem', 'Shamrox', 'Ustinex', 'Vacate', 'Empal', 'Hedapur M 52', 'Legumex db', 'Phenoxylene plus', 'Seppic mmd', 'Vesakontuho mcpa', 'Phenoxylene super', '2M-4Ch', 'Phenoxylene 50', 'Razol dock killer', 'Weedone mcpa ester', '2-Methyl-4-chlorphenoxyessigsaeure', 'BH Mcpa', 'Chwastox 30', 'Brominal M & plus', '(4-Chloro-o-toloxy)acetic acid', 'Agritox', '2M-4Kh', 'Acme MCPA Amine 4', '[(4-Chloro-o-tolyl)oxy]acetic acid', '((4-Chloro-o-tolyl)oxy)acetic acid', 'Chwastox', 'Dikotes', 'Dikotex', 'Mecaphar', 'Soviet technical herbicide 2M-4C', '4K-2M', 'Kilsem4k-2m', '(2-Methyl-4-chlorophenoxy)acetic acid', 'M 40', 'Aceticacid, 2-(4-chloro-2-methylphenoxy)-', 'Kwas 4-chloro-2-metylofenoksyoctowy', 'Kyselina 4-chlor-2-methylfenoxyoctova', 'Acetic acid, ((4-chloro-o-tolyl)oxy)-', '2-(4-chloro-2-methyl-phenoxy)acetic acid', 'MLS000054403', 'CHEMBL394657', 'DTXSID4024195', 'Acetic acid, 2-(4-chloro-2-methylphenoxy)-', 'CHEBI:50099', '(4-Chloro-o-cresoxy)acetic acid', 'D888C394VO', 'NSC-2351', 'Dicotex', 'MCPA 10 microg/mL in Acetonitrile', 'MCPA 100 microg/mL in Acetonitrile', 'Acetic acid, [(4-chloro-o-tolyl)oxy]-', 'SMR000066149', 'Cornox', '(4-Chloro-2-methylphenoxy)aceticAcid-13C6', 'Chwastox Extra', 'Banvel M', 'MCPA 2000 microg/mL in Methyl tert-butyl ether', 'DTXCID304195', 'Caswell No. 557C', 'MCPA [BSI:ISO]', 'CAS-94-74-6', 'Methylchlorophenoxyacetic acid', '4-Chloro-o-toloxyacetic acid', '4-Chloro-o-cresoxyacetic acid', 'CCRIS 1022', 'HSDB 1127', 'NSC 2351', 'EINECS 202-360-6', 'MCPA [ISO]', 'EPA Pesticide Chemical Code 030501', 'BRN 2051752', 'Cekherbex', 'UNII-D888C394VO', 'Selektonon M', '2-Methyl-4-chlorphenoxyessigsaeure [German]', 'MCPA [Chlorophenoxy herbicides]', 'Kwas 4-chloro-2-metylofenoksyoctowy [Polish]', 'Kyselina 4-chlor-2-methylfenoxyoctova [Czech]', 'Albar-M', 'Weedar MCPA', '2-Methyl-4-chlorophenoxyaceticacid', 'Atlas MCPA', 'Agritox 50', 'MFCD00004306', 'Agricorn 500 II', 'DICOPUR M', 'HEDAPUR M', 'Opera_ID_1492', 'MCPA [HSDB]', 'Dow MCP amine weed killer', 'MCPA [MI]', 'WLN: QV1OR DG B1', 'MLS000881211', 'SCHEMBL117877', ""Campbell's MCPA 25, 50"", 'Methyl chlorophenoxy acetic acid', 'AMY3557', 'NSC2351', '2M-4C', 'HMS2232I09', 'HMS3372K10', 'CAA44806', 'HY-B0859', 'Tox21_202272', 'Tox21_300746', 'Acetic acid, (4-chloro-o-toloxy)-', 'BBL002969', 'BDBM50213927', 'STK373011', '((4-chloro-o-tolyl)oxy)acetic acid,', 'AKOS000119470', 'KS-5262', '(4-chloro-2-methylphenoxy)ethanoic acid', 'NCGC00036782-02', 'NCGC00036782-03', 'NCGC00036782-04', 'NCGC00036782-05', 'NCGC00254652-01', 'NCGC00259821-01', '(4-chloro-2-methyl-phenoxy)-acetic acid', 'BP-11952', 'MCPA, PESTANAL(R), analytical standard', '4-CHLORO-2-METHYLBENZOXYACETIC ACID', 'DB-057526', 'CS-0012872', 'NS00000243', 'EN300-16931', 'C18528', 'H10107', 'AB00425449-11', 'Q149413', 'W-100186', 'Z56824184', '4-Chloro-2-methylphenoxyacetic acid, technical, >=95.0% (T)', 'InChI=1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12', 'MCPA ((4-Chloro-2-methylphenoxy)acetic Acid)', 'ALBB-032879', 'FT-0618033', 'MCPA Standard 2000 microg/mL in Methyl tert-butyl ether', 'MCPA', 'MCPA', '94-74-6']"	200.024022	1.5947000000000002	negative	mcebio	pluskal_mce_1D2_K22_id
YDDUMTOHNYZQPO-RVXRWRFUSA-N	YDDUMTOHNYZQPO	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@@](OC(=O)/C=C/c2cc(O)c(O)cc2)(C(=O)O)C[C@@H](O)[C@@H]1O	Cynarine	['Cynarine', 'Cynarin', '30964-13-7', 'Cinarine', 'Cinarin', '1,5-Dicaffeoylquinic acid', 'Plemocil', '1,3-Dicaffeoylquinic acid', 'Cynarine [INN]', 'Listrocol', '1,3-Dicqa', '212891-05-9', '1,5-Dicaffeoylqunic acid', 'UNII-85D81U9JAV', 'Cynarine [MI]', '85D81U9JAV', '(1R,3R,4S,5R)-1,3-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-4,5-dihydroxycyclohexanecarboxylic acid', 'Cynarine [MART.]', 'Cynarine [WHO-DD]', 'Quinic acid 1,5-dicaffeic ester', 'CHEBI:520', '1,5-di-O-Caffeoylquinic acid', '1884-23-7', 'Caffeic acid 1-carboxy-4,5-dihydroxy-1,3-cyclohexylene ester', '1-carboxy-4,5-dihydroxy-1,3-cyclohexylenebis-(3,4-dihydroxycinnamate)', 'Cynarine (MART.)', '3,4-Dihydroxycinnamic acid 1-carboxy-4,5-dihydroxy-1,3-cyclohexylene ester', '3,4-Dihydroxycinnamic acid, 1-carboxy-4,5-dihydroxy-1,3-cyclohexylene ester', '(1R,3R,4S,5R)-1,3-Bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,5-dihydroxycyclohexanecarboxylic acid', '(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid', 'Cyclohexanecarboxylic acid, 1,3-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,5-dihydroxy-, (1R,3R,4S,5R)-', 'DTXCID9029805', '1,5-DQA', 'Phemocil', '(1R,3R,4S,5R)-1,3-bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-4,5-dihydroxycyclohexane-1-carboxylic acid', '(1R,3R,4S,5R)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid', '(1R,3R,4S,5R)-1,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,5-dihydroxycyclohexanecarboxylic acid', '(1R-(1alpha,3alpha,4alpha,5beta))-1,3-Bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxycyclohexanecarboxylic acid', 'Cyclohexanecarboxylic acid, 1,3-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-', 'Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-,(1R,3R,4S,5R)-', 'CAS-30964-13-7', 'DTXSID0050423', 'cynarinum', 'Cynaricine', 'Chinasaeure-1,3-dikaffeesaeureester', 'Cynarin (1,3-Dicaffeoylquinic acid)', '1-O,3-O-Bis(3,4-dihydroxycinnamoyl)chinasaeure', 'Cynarine [INN:WHO-DD]', 'Cynarin, analytical standard', '1,5-Dicaffeoyl quinic acid', 'SCHEMBL42528', '1_5_dihydrocaffeoylquinic_acid', 'CHEMBL487258', 'YDDUMTOHNYZQPO-RVXRWRFUSA-N', 'DTXSID301309674', 'BCP29379', 'HY-N0359', 'Tox21_111176', 'BDBM50369484', 'MFCD11112054', 's3301', 'AKOS015912727', 'Tox21_111176_1', 'AC-6022', 'CS-6280', 'NCGC00274085-01', 'AS-74959', 'NS00007039', '1,3-Dicaffeoylquinic acid, >=98% (HPLC)', 'A820670', 'J-003723', 'Q-100389', 'Q1763092', 'Cynarine;1,3-Dicaffeoylquinic acid;1,5-DQA;1,5-Dicaffeoylquinic acid', '(1R,3R,4S,5R)-1,3-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-4,5-dihydroxycyclohexanecarboxylicacid', '(1R,3R,4S,5R)-1,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexane-1-carboxylic acid', '(1R-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.))-1,3-BIS((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-4,5-DIHYDROXYCYCLOHEXANECARBOXYLIC ACID', '1,3-Dicaffeoylquinic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts)', '1,3beta-Bis[(E)-3-(3,4-dihydroxyphenyl)acryloyloxy]-4beta,5alpha-dihydroxycyclohexane-1alpha-carboxylic acid', 'Cynarine', 'Cynarin', '30964-13-7']	516.126776	-0.9294600000000008	negative	mcebio	pluskal_mce_1D2_K22_id
DKPQHFZUICCZHF-UHFFFAOYSA-N	DKPQHFZUICCZHF	Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1	Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1	356559-20-1	['356559-20-1', 'SB 525334', 'SB-525334', 'SB525334', '6-(2-(tert-Butyl)-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline', '6-[2-TERT-BUTYL-5-(6-METHYL-PYRIDIN-2-YL)-1H-IMIDAZOL-4-YL]-QUINOXALINE', 'MFCD11045307', '6-[2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl]quinoxaline', '6-[2-(1,1-DiMethylethyl)-5-(6-Methyl-2-pyridinyl)-1H-iMidazol-4-yl]quinoxaline', 'CHEMBL401570', '6-(2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline', 'MLS006011134', 'SCHEMBL373474', 'SCHEMBL10000768', 'CHEBI:91391', 'EX-A256', 'DTXSID801014442', 'HMS3262O09', 'HMS3295E09', 'HMS3654B14', 'HMS3750I07', 'BCP02045', 'Tox21_500714', 'BDBM50320952', 's1476', 'TGF- beta RI Kinase Inhibitor VIII', 'AKOS016008294', 'AKOS024457481', 'CCG-222018', 'CCG-264896', 'CS-0199', 'FT-0012', 'LP00714', 'SB19482', 'SDCCGSBI-0633748.P001', 'NCGC00186024-01', 'NCGC00186024-02', 'NCGC00186024-14', 'NCGC00261399-01', 'AC-31389', 'HY-12043', 'SMR004702912', 'SY034344', 'B5776', 'FT-0674528', 'SW219430-1', 'SB-525334, >=98% (HPLC)', 'A874554', 'J-518186', 'BRD-K37720887-001-01-1', 'Q27163251', '6-[2-(tert-Butyl)-5-(6-methyl-2-pyridyl)-4-imidazolyl]quinoxaline', '6-(2-tert-butyl-4-(6-methylpyridin-2-yl)-1h-imidazol-5-yl)quinoxaline', '6-[2-t-butyl-5-(6-methyl-pyridin-2-yl)-1h-imidazol-4-yl]-quinoxaline', '6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline', '6-(2-(1,1-dimethylethyl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl)-Quinoxaline', 'Quinoxaline, 6-(2-(1,1-dimethylethyl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl)-', 'DB-069240', '356559-20-1', 'SB 525334', '356559-20-1']	343.179696	3.389940000000002	both	mcebio	pluskal_mce_1D2_K22_id
HYAFETHFCAUJAY-UHFFFAOYSA-N	HYAFETHFCAUJAY	CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	Pioglitazone	['Pioglitazone', '111025-46-8', 'Actos', 'Glustin', 'Zactos', '105355-27-9', 'Pioglitazona', 'Pioglitazonum', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione', 'Pioglitazonum [INN-Latin]', 'Pioglitazona [INN-Spanish]', 'Piozone', 'Pioglu', 'U 72107', 'AD-4833', '5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'Pioglitazone (Actos)', 'CHEBI:8228', 'HSDB 7322', 'UNII-X4OV71U42S', '5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-thiazolidinedione', 'pioglitazone (INN)', 'X4OV71U42S', 'U-72107', 'Actos (TN)', '105390-47-4', '5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione', '2,4-thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-', 'DTXSID3037129', '5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]thiazolidine-2,4-dione', '5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione', 'MFCD00865504', '5-(4-(2-(5-ethyl-2-pyridyl)ethoxy)benzyl)-2,4-thiazolidinedione', 'PIOGLITAZONE [INN]', '5-((4-(2-(5-Ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', 'PIOGLITAZONE (IARC)', 'PIOGLITAZONE [IARC]', 'Pioglitazonum (INN-Latin)', 'Pioglitazona (INN-Spanish)', 'Pioglitazone [BAN:INN]', 'Pioglitazone [INN:BAN]', '5-(4-(2-(5-ETHYL-2-PYRIDYL)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE', '(+/-)-5-(P-(2-(5-ETHYL-2-PYRIDYL)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE', '2,4-Thiazolidinedione, 5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-', '2,4-THIAZOLIDINEDIONE, 5-((4-(2-(5-ETHYL-2-PYRIDINYL)ETHOXY)PHENYL)METHYL)-, (+/-)-', 'C19H20N2O3S', 'SR-01000763737', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-, (+/-)-', '[( inverted exclamation markA)-5-[[4-[2-(5-ethyl-2-pyridinyl) ethoxy] phenyl] methyl]-2,4-] thiazolidinedione monohydrochlorid', 'Pioglitazone-[d4]', 'Pioglitazone- Bio-X', '5-{4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl}-2,4-thiazolidinedione', 'HS-0047', 'Pioglitazonum (Latin)', 'Spectrum_001623', 'Spectrum2_001679', 'Spectrum3_001002', 'Spectrum4_001130', 'Spectrum5_001480', 'Spectrum5_002067', 'PIOGLITAZONE [MI]', 'PIOGLITAZONE [HSDB]', 'SCHEMBL4121', 'PIOGLITAZONE [VANDF]', 'BSPBio_002723', 'KBioGR_001619', 'KBioSS_002103', 'MLS006011848', 'PIOGLITAZONE [WHO-DD]', 'SPBio_001897', 'GTPL2694', 'PIOGLITAZONE [EMA EPAR]', 'DTXCID1017129', 'KBio2_002103', 'KBio2_004671', 'KBio2_007239', 'KBio3_001943', 'A10BG03', 'HYAFETHFCAUJAY-UHFFFAOYSA-N', 'HMS2089H14', 'HMS3651D09', 'HMS3712E16', 'HMS3884L10', 'Pharmakon1600-01504401', 'BCP26474', 'BDBM50103521', 'HB4139', 'NSC758876', 's2590', '(+/-)-5-[p-[2-(ethyl-2-pyridyl)ethoxy]benzyl]-2,4-thiazolidinedione', 'AKOS015894953', 'AKOS022109420', 'AC-1021', 'CCG-220107', 'CS-1700', 'DB01132', 'SB17323', '(+/-)-5-[[4-[2-(5-Ethyl-2-pyridinyl)-ethoxy]phenyl]methyl]-2,4-thiazolidinedione', '2,4-Thiazolidinedione, 5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-, (+-)-', 'NCGC00163128-01', 'NCGC00163128-02', 'NCGC00163128-03', 'NCGC00163128-04', 'NCGC00163128-05', 'NCGC00163128-06', 'NCGC00163128-07', 'BP164273', 'HY-13956', 'SMR002204015', 'SY017473', 'SBI-0206791.P001', 'NS00000599', 'SW197561-3', 'C07675', 'D08378', 'EN300-117258', 'AB00698454-10', 'AB00698454_11', 'AB00698454_12', 'AB00698454_13', 'A802277', 'Q417765', 'J-002506', 'J-516181', 'SR-01000763737-5', 'BRD-A48430263-003-02-4', 'BRD-A48430263-003-06-5', 'Z1501480426', '5-[4-[2-(5-ethyl-2-pyridyl) ethoxy]benzyl]-2,4-thiazolidinedione', '5-[4-[2-(5-ethyl-2-pyridyl)eth-oxy]benzyl]-2,4-thiazolidinedione', '5-{4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl}-2,4thiazolidinedione', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)-thiazolidine-2,4-dione', '5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl-2,4-thiazolidinedione', '5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy] phenyl]methyl]-2,4-thiazolidinedione', '(+/-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', '(5S)-5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione;Pioglitazone', '(RS)-5-(4-(2-(5-ETHYLPYRIDIN-2-YL)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE', '2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]- (9CI)', '5-[[4-[2-[(5-ethyl-2-pyridyl)]ethoxy]phenyl]methyl]thiazolidine- 2,4-dione', '[()-5-[[4-[2-(5-ethyl-2-pyridinyl) ethoxy] phenyl] methyl]-2,4-] thiazolidinedione monohydrochlorid', '198077-89-3', '5-[4-[2-(5-ETHYL-2-PYRIDYL)ETHOXY]BENZYL]-2,4-THIAZOLIDINEDIONE', 'ACT02635', 'BBL029068', 'STL309607', 'STL373406', 'DB-027350', 'FT-0601906', 'FT-0645030', '5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-4-hydroxy-1,3-thiazol-2(5H)-one', '112529-15-4', 'Pioglitazone (hydrochloride)', 'pioglitazone hydrochloride', 'Pioglitazone HCl', 'Piomed', '5-(4-(2-(5-Ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione hydrochloride', 'U-72107A', 'AD 4833', 'U 72107A', 'MFCD04975446', 'JQT35NPK6C', 'U-72107E', 'Pioglitazone (as hydrochloride)', 'DTXSID3044203', 'STR-001', '[5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-] thiazolidinedione hydrochloride', 'NSC-758876', 'NCGC00095131-01', 'Pioditazone hydrochloride', '5-[4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl]thiazolidine-2,4-dione hydrochloride', 'DTXCID1024203', '5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride', '2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-, monohydrochloride', 'SMR000469167', 'CAS-112529-15-4', 'Pioglitazone hydrochloride [USAN]', 'UNII-JQT35NPK6C', 'C19H20N2O3S.HCl', '5-(4-[2-(5-ethyl-pyridin-2-yl)-ethoxy]-benzyl)-thiazolidine-2,4-dione hydrochloride', '5-[4-[2-(5-ethyl-pyridin-2-yl)-ethoxy]-benzyl]-thiazolidine-2,4-dione hydrochloride', '5-{4-[2-(5-Ethyl-pyridin-2-yl)-ethoxy]-benzyl}-thiazolidine-2,4-dione hydrochloride', '2,4-THIAZOLIDINEDIONE, 5-((4-(2-(5-ETHYL-2-PYRIDINYL)ETHOXY)PHENYL)METHYL)-, MONOHYDROCHLORIDE', 'POZE', 'Pioglitazone hydrochloride [USAN:USP]', 'Pioglitazone cloridrato', 'Pioglitazonehydrochloride', 'Cloridrato de Pioglitazona', 'pioglitazone, hydrochloride', 'Clorhidrato de pioglitazona', 'Chlorhydrate de pioglitazone', '(+-)-5-(p-(2-(5-Ethyl-2-pyridyl)ethoxy)benzyl)-2,4-thiazolidinedione monohydrochloride', '5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-thiazolidinedione monohydrochloride', 'CHEMBL1715', 'SCHEMBL21843', 'MLS001306462', 'MLS001401386', 'SPECTRUM1504401', 'CHEBI:8229', 'PIOGLITAZONE HCL [VANDF]', 'Pioglitazone Hydrochloride ,(S)', 'Pioglitazone hydrochloride- Bio-X', 'HMS1922L05', 'Pioglitazone hydrochloride (Actos)', 'ACT04238', 'BCP22942', 'Tox21_111440', 'Tox21_300584', 'CCG-39097', 'HB2554', 's2046', 'AKOS015844016', 'Tox21_111440_1', 'AC-1037', 'CCG-100931', 'KS-1186', 'NC00181', 'NSC 758876', 'Pioglitazone hydrochloride (JP17/USP)', 'PIOGLITAZONE HYDROCHLORIDE [MI]', 'SB17324', '5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione hydrochloride', 'PIOGLITAZONE HYDROCHLORIDE [JAN]', 'NCGC00095131-02', 'NCGC00163128-08', 'NCGC00254492-01', '2,4-Thiazolidinedione, 5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-, monohydrochloride, (+-)-', 'AA-10090', 'BP164272', 'HY-14601', 'PIOGLITAZONE HYDROCHLORIDE [MART.]', 'PIOGLITAZONE HYDROCHLORIDE [VANDF]', 'BCP0726000151', 'PIOGLITAZONE HYDROCHLORIDE [USP-RS]', 'PIOGLITAZONE HYDROCHLORIDE [WHO-DD]', 'Pioglitazone hydrochloride, >=98% (HPLC)', 'AM20061770', 'FT-0601607', 'P1901', 'SW197561-4', 'D00945', 'EN300-122641', 'PIOGLITAZONE HYDROCHLORIDE [ORANGE BOOK]', 'OSENI COMPONENT PIOGLITAZONE HYDROCHLORIDE', 'PIOGLITAZONE HYDROCHLORIDE [EP MONOGRAPH]', 'A802593', 'DUETACT COMPONENT PIOGLITAZONE HYDROCHLORIDE', 'PIOGLITAZONE HYDROCHLORIDE [USP MONOGRAPH]', 'PIOGLITAZONE HYDROCHLORIDE COMPONENT OF OSENI', 'Q-201584', 'PIOGLITAZONE HYDROCHLORIDE COMPONENT OF DUETACT', 'Q27281642', 'ACTOPLUS MET COMPONENT PIOGLITAZONE HYDROCHLORIDE', 'PIOGLITAZONE HYDROCHLORIDE COMPONENT OF ACTOPLUS MET', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione HCl', 'Pioglitazone hydrochloride, European Pharmacopoeia (EP) Reference Standard', '5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione, hcl', '5-(4-[2-(5-ethyl-pyridin-2-yl)-ethoxy]-benzyl)-thiazolidine-2,4-dione hcl', '5-[[4-[2-(5-Ethyl-2-pyridinyl)-etho xy]phenyl]methyl]-2,4-thiazolidinedione hydrochloride', '5-[[4-[2-(5-Ethyl-2-pyridinyl)-ethoxy]phenyl]methyl]-2,4-thiazolidinedione hydrochloride', '5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-thiazolidinedione, hydrochloride', '5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]-2,4-thiazolidinedione Hydrochloride', '5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione hydrochloride', 'Pioglitazone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Pioglitazone hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pioglitazone hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-5-(P-(2-(5-ETHYL-2-PYRIDYL)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE MONOHYDROCHLORIDE', '127676-30-6', '2,4-THIAZOLIDINEDIONE, 5-((4-(2-(5-ETHYL-2-PYRIDINYL)ETHOXY)PHENYL)METHYL)-, HYDROCHLORIDE (1:1)', '2,4-THIAZOLIDINEDIONE, 5-((4-(2-(5-ETHYL-2-PYRIDINYL)ETHOXY)PHENYL)METHYL)-, MONOHYDROCHLORIDE, (+/-)-', '5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione hydrochloride', 'U 72107A; AD 4833', 'Pioglitazone', 'Pioglitazone (hydrochloride)', '112529-15-4']	356.119463	2.5330600000000008	both	mcebio	pluskal_mce_1D2_K22_id
QIALRBLEEWJACW-INIZCTEOSA-N	QIALRBLEEWJACW	CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21	CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21	Eslicarbazepine acetate	['Eslicarbazepine acetate', '236395-14-5', 'BIA 2-093', 'Zebinix', 'Exalief', 'Stedesa', 'Aptiom', 'exelief', 'Erelib', 'Pazzul', 'Eslicarbazepine (acetate)', 'BIA-2-093', '(S)-5-Carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate', 'SEP-0002093', 'UNII-BEA68ZVB2K', 'BEA68ZVB2K', 'Sep 0002093', 'Eslicarbazepine acetate [USAN]', 'CHEBI:87016', 'BIA-2093', 'CHEMBL87992', 'DTXSID90178308', 'SEP - 0002093', '(10S)-5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate', '(S)-(-)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide', 'S-(-)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide', '5H-Dibenz[b,f]azepine-5-carboxamide, 10-(acetyloxy)-10,11-dihydro-, (10S)-', 'Eslicarbazepine acetate (USAN)', '(10S)-10-acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide', '(S)-10-Acetoxy- 10,11-dihydro- 5H-dibenz[b,f]azepine- 5-carboxamide', 'ESLICARBAZEPINE ACETATE (MART.)', 'ESLICARBAZEPINE ACETATE [MART.]', '5H-DIBENZ(B,F)AZEPINE-5-CARBOXAMIDE, 10-(ACETYLOXY)-10,11-DIHYDRO-, (10S)-', '5H-Dibenz9b,f)azepine-5-carboxamide, 10-(acetyloxy)-10,11-dihydro-, (10S)-', 'ESL', '(10S)-10-acetoxy-10,11-dihydro-5H-dibenz(b,f)azepine-5-carboxamide', '(10S)-5-CARBAMOYL-10,11-DIHYDRO-5H-DIBENZO(B,F)AZEPIN-10-YL ACETATE', 'BIA 2093', 'Zebinix (TN)', 'Aptiom (TN)', 'EslicarbazepineAcetate', 'eslicarbazepine-acetate', 'Eslicarbazapine Acetate', '[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate', 'SCHEMBL250594', 'DTXCID80100799', 'QIALRBLEEWJACW-INIZCTEOSA-N', 'HMS3263M06', 'HMS3885N14', 'HY-B0703', 'ESLICARBAZEPINE ACETATE [MI]', 'Tox21_501102', 'BDBM50240669', 'MFCD06798333', 's4657', 'AKOS005145781', 'CCG-222406', 'DB09119', 'ESLICARBAZEPINE ACETATE [VANDF]', 'LP01102', 'SDCCGSBI-0633789.P001', 'SEP0002093', 'ESLICARBAZEPINE ACETATE [WHO-DD]', 'NCGC00165752-01', 'NCGC00165752-02', 'NCGC00165752-04', 'NCGC00165752-06', 'NCGC00261787-01', 'AC-31734', 'AS-14058', 'ESLICARBAZEPINE ACETATE [EMA EPAR]', '1ST165345', 'E1046', 'ESLICARBAZEPINE ACETATE [ORANGE BOOK]', 'NS00010246', 'BIA 2-093, >=98% (HPLC), solid', 'D09612', 'H11471', 'AR-270/43507894', 'EN300-18665321', 'Q410273', 'J-015175', '(S)-10-ACETOXY-10,11-DIHYDRO-5HDIBENZ( B,F)AZEPINE-5-CARBOXAMIDE', '(S)-10-ACETOXY-10,11-DIHYDRO-5HDIBENZ(B,F)AZEPINE-5-CARBOXAMIDE', '5-(aminocarbonyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate', 'Acetic acid (S)-5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl ester', '(9S)-2-carbamoyl-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl acetate', '10S)-5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate', 'Acetic acid 5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10(S)-yl ester', 'Eslicarbazepine acetate', 'Eslicarbazepine acetate', '236395-14-5']	296.116092	2.19306	missing	mcebio	pluskal_mce_1D2_K23_id
WBFUHHBPNXWNCC-UHFFFAOYSA-N	WBFUHHBPNXWNCC	Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1	Cc1n[nH]c(C)c1CCCOc1c(F)ccc(C(=O)O)c1	Acoramidis	['Acoramidis', 'AG-10', '1446711-81-4', 'Acoramidis [USAN]', 'AG10', 'T12B44A1OE', '3-[3-(3,5-Dimethyl-1h-Pyrazol-4-Yl)propoxy]-4-Fluorobenzoic Acid', 'UNII-T12B44A1OE', 'CHEMBL3940890', '3-(3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy)-4-fluorobenzoic acid', 'WHO 11205', 'Benzoic acid, 3-(3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy)-4-fluoro-', '4hiq', 'ACORAMIDIS [INN]', 'ACORAMIDIS [WHO-DD]', 'SCHEMBL15816954', 'BDBM50197885', 'AKOS040759821', 'TS-09997', 'HY-109165', 'CS-0116350', 'E79901', 'Q27451739', 'AG-10 1446711-81-4', '16V', '3-[3-(3,5-Dimethyl-1H-pyrazole-4-yl)propyloxy]-4-fluorobenzoic acid', '2242751-53-5', 'Acoramidis (hydrochloride)', 'Acoramidis hydrochloride', 'AG10 hydrochloride', 'AG-10 hydrochloride', 'VY9C88C2NV', 'Acoramidis hydrochloride [USAN]', 'Alxn2060 hydrochloride', 'Alxn-2060 hydrochloride', 'UNII-VY9C88C2NV', 'Benzoic acid, 3-(3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy)-4-fluoro-, hydrochloride (1:1)', 'CHEMBL4650226', 'SCHEMBL20475239', 'ACORAMIDIS HYDROCHLORIDE [JAN]', 'HY-109165A', 'MS-24936', 'CS-0143619', '3-(3-(3-5-DIMETHYL-1H-PYRAZOL-4-YL)PROPOXY)-4-FLUOROBENZOIC ACID HYDROCHLORIDE', 'AG10 (hydrochloride)', 'Acoramidis', 'Acoramidis (hydrochloride)', '2242751-53-5']	292.122321	2.19419	both	mcebio	pluskal_mce_1D2_K23_id
SFBODOKJTYAUCM-UHFFFAOYSA-N	SFBODOKJTYAUCM	CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2	CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2	ipriflavone	['ipriflavone', '35212-22-7', 'Osten', '7-Isopropoxyisoflavone', 'Osteofix', 'Yambolap', 'Iprosten', 'Ipriflavonum', 'Ipriflavona', 'Osteoquine', 'Ostivone', '7-Isopropoxy-3-phenyl-4H-1-benzopyran-4-one', '3-phenyl-7-propan-2-yloxychromen-4-one', '7-isopropoxy-3-phenyl-4H-chromen-4-one', 'Ipriflavone [INN:JAN]', 'Osten (TN)', 'Osteochin', 'TC 80', '7-(1-Methylethoxy)-3-phenyl-4H-1-benzopyran-4-one', 'FL 113', 'FL-113', '3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one', 'MLS000069470', '7-isopropyloxy-isoflavone', 'SMR000059060', '4H-1-Benzopyran-4-one, 7-(1-methylethoxy)-3-phenyl-', '80BJ7WN25Z', 'DTXSID5040679', 'CHEBI:31719', 'MFCD00221719', 'NSC-755888', 'NCGC00024094-04', 'Quinogin', 'DTXCID3020679', 'Ipriflavone (Osteofix)', 'Iprivone', 'Ipriflavonum [INN-Latin]', 'Ipriflavona [INN-Spanish]', 'CAS-35212-22-7', 'CCRIS 1920', 'BRN 4754346', 'UNII-80BJ7WN25Z', 'Ipriflavon', '(Ipriflavone)', 'Ipriflavone, INN', '7-isopropoxy-isoflavone', 'Ipriflavone (JAN/INN)', 'IPRIFLAVONE [MI]', 'Opera_ID_1176', 'IPRIFLAVONE [INN]', 'IPRIFLAVONE [JAN]', 'Ipriflavone (JP17/INN)', 'IPRIFLAVONE [VANDF]', 'Cambridge id 6663564', 'cid_3747', 'IPRIFLAVONE [MART.]', 'Oprea1_106310', 'Oprea1_275552', 'IPRIFLAVONE [WHO-DD]', 'MLS000759494', 'MLS001146879', 'MLS001424060', 'MLS006011644', 'SCHEMBL111472', '7-isopropoxy-3-phenyl-chromone', 'CHEMBL165790', 'Ipriflavone, analytical standard', 'BDBM43662', 'SFBODOKJTYAUCM-UHFFFAOYSA-', 'FL113', 'HMS2051J15', 'HMS2234M05', 'HMS3371E17', 'HMS3393J15', 'HMS3656K19', 'HMS3715D04', 'TC-80', 'TN-39', 'AMY25650', 'HY-N0094', 'Tox21_111532', 'Tox21_113172', 's2422', 'AKOS003627375', 'Tox21_111532_1', 'Tox21_113172_1', 'AC-8130', 'CCG-100963', 'CS-6395', 'DB13618', 'NC00213', 'NSC 755888', 'NCGC00018139-01', 'NCGC00018139-02', 'NCGC00018139-03', 'NCGC00018139-04', 'NCGC00018139-05', 'NCGC00018139-07', 'NCGC00018139-08', 'AS-12306', '3-phenyl-7-propan-2-yloxy-chromen-4-one', 'I0669', 'NS00010326', 'SW197593-2', '3-phenyl-7-propan-2-yloxy-1-benzopyran-4-one', 'D01338', 'D70301', 'AB00384280-21', 'A822650', 'SR-01000000042', 'Q1097778', 'SR-01000000042-2', '7-Isopropoxy-3-phenyl-4H-1-benzopyran-4-one, 97%', 'F0196-0909', 'InChI=1/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3', '7-Isoproxyisoflavone', 'STL512460', 'DB-048754', 'FT-0621442', '7-Isopropoxy-3-phenyl-4H-1-benzopyran-4-one 97%', 'ipriflavone', 'Ipriflavone', '35212-22-7']	280.109944	3.876240000000003	positive	mcebio	pluskal_mce_1D2_K23_id
MQOBSOSZFYZQOK-UHFFFAOYSA-N	MQOBSOSZFYZQOK	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	Fenofibric acid	"['Fenofibric acid', '42017-89-0', 'Procetofenic acid', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid', 'Trilipix', '2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid', 'NSC 281318', 'alpha 1081', 'LF 178 acid', 'FNF Acid', 'LF 153', 'CCRIS 7302', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic Acid', 'UNII-BGF9MN2HU1', 'BGF9MN2HU1', 'EINECS 255-626-9', 'Fibricor', 'NSC-281318', 'BRN 2058973', 'Fenofibrate free acid', 'CHEBI:83469', 'Propanoic acid, 2-(4-(4-chlorobenzoyl)phenoxy)-2-methyl-', 'LF-153', 'CHEMBL981', 'Fenofibric acid (Standard)', 'DTXSID8041030', 'MFCD00792461', '2-{4-[(4-chlorophenyl)carbonyl]phenoxy}-2-methylpropanoic acid', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropionic acid', 'FENOFIBRIC ACID (USP-RS)', 'FENOFIBRIC ACID [USP-RS]', 'Propanoic acid, 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-', 'Fenofibricacid', '2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid', 'ABT 335', 'fenofibric-acid', 'feno-fibric acid', 'Fibricor (TN)', 'F5A', 'FENOFIBRIC  ACID', 'SCHEMBL16377', 'GTPL2662', 'FENOFIBRIC ACID [VANDF]', 'DTXCID6021030', 'BDBM28700', 'HY-B0760R', 'FENOFIBRIC ACID [WHO-DD]', 'MQOBSOSZFYZQOK-UHFFFAOYSA-N', 'FENOFIBRATE FREE ACID [MI]', 'AMY25229', 'BCP22437', 'HY-B0760', 'Fenofibric acid, analytical standard', 'NSC281318', 's4527', 'FENOFIBRIC ACID [ORANGE BOOK]', 'AKOS015889489', 'FENOFIBRIC ACID DELAYED-RELEASE', 'CCG-213311', 'DB13873', 'KS-1234', 'AC-22277', 'SY052754', 'CS-0694864', 'F1011', 'FT-0600402', 'NS00000286', ""2-(4-(4'-chlorophenoxy)phenoxy)propionic acid"", 'D11579', 'D83849', 'Fenofibric acid 100 microg/mL in Acetonitrile', 'AB01563028_01', 'EN300-1697940', 'A825720', 'W-106287', '2-[4-(p-Chlorobenzoyl)phenoxy]-2-methylpropionicacid', 'Q27077290', '2-[4-(4-Chlorobenzoyl)-phenoxy]-2-methylpropionic acid', '2-[4-(4-Chloro-benzoyl)-phenoxy]-2-methyl-propionic acid', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic acid, 95%', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid (Fenofibric Acid)', 'Fenofibrate impurity B, European Pharmacopoeia (EP) Reference Standard', 'Fenofibric acid', 'Fenofibric acid', '42017-89-0']"	318.065887	3.241170000000001	negative	mcebio	pluskal_mce_1D2_K23_id
VPGRYOFKCNULNK-ACXQXYJUSA-N	VPGRYOFKCNULNK	CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	Deoxycorticosterone acetate	"['Deoxycorticosterone acetate', '56-47-3', 'DESOXYCORTICOSTERONE ACETATE', 'DOCA', 'Desoxycortone acetate', 'Cortexone acetate', 'Percotol', 'DOC acetate', 'Decosteron', 'Decosterone', 'Sincortex', '11-Deoxycorticosterone acetate', 'Decostrate', 'Descorterone', 'Docaquosum', 'Dorcostrin', 'Krinocorts', 'Primocortan', 'Cortacet', 'Cortate', 'Cortenil', 'Cortesan', 'Cortifar', 'Cortinaq', 'Cortiron', 'Cortivis', 'Cortixyl', 'Decorten', 'Descornaq', 'Doxatone', 'Doxycamon', 'Mincortid', 'Ocriten', 'Ocritena', 'Primocort', 'Syncorta', 'Syncortyl', 'Unidocan', 'Arcort', 'Steraq', 'Deoxycortone acetate', 'Bio-Corten', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-', 'Doc-Ac', 'Desoxykorton', 'Cortigen', 'Cortormon', 'Percortene', 'Doca acetate', 'DOXO', ""Organon's doca acetate"", '3,20-Dioxopregn-4-en-21-yl acetate', '21-Acetoxypregn-4-ene-3,20-dione', 'Deoxycorticosterone 21-acetate', '11-Desoxycorticosterone acetate', 'Desoxycorticosterone-21-acetate', 'Corticosterone, deoxy-, acetate', '4-Pregnene-3,20-dione-21-ol acetate', '11-Deoxycorticosterone 21-acetate', 'Decorton', 'Desocort', 'Syncort', '4-Pregnene-3,20-dione 21-acetate', '21-Acetoxy-3,20-diketopregn-4-ene', 'CCRIS 7517', 'NSC 9567', 'EINECS 200-275-9', 'UNII-6E0A168OB8', '21-Hydroxypregn-4-ene-3,20-dione 21-acetate', 'BRN 2570798', 'Pregn-4-ene-3,20-dione, 21-hydroxy-, acetate', '11-Deoxycorticosterone, acetate', 'DTXSID6022894', '6E0A168OB8', 'NSC-9567', 'Deoxy Corticosterone Acetate', 'Deoxycorticosterone (acetate)', 'MLS000028509', 'DTXCID102894', 'CHEBI:34671', 'Desoxycorticosterone acetate (USP)', 'Desoxycorticosterone acetate [USP]', '4-08-00-02195 (Beilstein Handbook Reference)', 'Deoxycorticosterone acetate (Standard)', 'NCGC00022043-04', 'SMR000058339', 'Descotone', '2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'DESOXYCORTONE ACETATE (MART.)', 'DESOXYCORTONE ACETATE [MART.]', 'CAS-56-47-3', 'DESOXYCORTONE ACETATE (EP IMPURITY)', 'DESOXYCORTONE ACETATE [EP IMPURITY]', 'DOC 21 acetate', 'DOC-21-acetate', 'DESOXYCORTICOSTERONE ACETATE (USP-RS)', 'DESOXYCORTICOSTERONE ACETATE [USP-RS]', 'Acetate, Desoxycortone', 'DESOXYCORTICOSTERONE ACETATE (USP IMPURITY)', 'DESOXYCORTICOSTERONE ACETATE [USP IMPURITY]', '11-Deoxycorticosterone acetate;DOC acetate;Cortexone acetate', 'Deoxycorticosterone 21 acetate', 'deoxycorticosterone-21-acetate', 'Desoxycorticosterone 21 acetate', '21-Acetoxypregn-4-en-3,20-dione', '21-Acetoxy-4-pregnene-3,20-dione', '21-Acetyloxypregn-4-ene-3,20-dione', 'Doca (TN)', 'Opera_ID_47', 'ST075186', 'SCHEMBL4169', 'MLS001074065', 'MEGxm0_000470', 'CHEMBL1200542', 'NIOSH/TU5076000', 'ACon1_002189', 'HY-B1472R', '11-deoxycorticosterone21-acetate', 'Deoxycorticosterone acetate, 98%', 'HMS2230B14', 'HY-B1472', 'Tox21_110876', 'MFCD00003660', 's4243', 'AKOS004910359', 'AKOS015837895', 'DESOXYCORTONE ACETATE [WHO-DD]', 'Tox21_110876_1', 'CCG-268330', 'CS-5159', 'DB06780', 'DEOXYCORTICOSTERONE ACETATE [MI]', 'NCGC00022043-05', 'NCGC00022043-06', '[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate', '2-((1S,10S,11S,14S,15S,2R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0<11,15> ]heptadec-6-en-14-yl)-2-oxoethyl acetate', 'AS-11731', '3,20-Dioxopregn-4-en-21-yl acetate #', '21-Hydroxypregn-4-ene-3,20-dione acetate', 'DESOXYCORTICOSTERONE ACETATE [VANDF]', 'CS-0694936', 'D0047', 'NS00015396', 'TU50760000', 'D03698', 'D81855', 'AB00383000_10', 'A831058', 'DESOXYCORTICOSTERONE ACETATE [ORANGE BOOK]', 'EN300-19631630', 'SR-01000000097', '21-Hydroxypregn-4-ene-3,20-dione acetate (ester)', 'SR-01000000097-3', 'W-105514', 'BRD-K24556098-001-01-9', 'BRD-K24556098-001-19-1', 'Q27116214', 'Pregn-4-ene-3,20-dione, 21-hydroxy-, acetate (ester)', 'Desoxycortone acetate, European Pharmacopoeia (EP) Reference Standard', 'Deoxycorticosterone acetate, United States Pharmacopeia (USP) Reference Standard', '2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethylacetate', '2-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', 'acetic acid [2-keto-2-[(8S,9S,10R,13S,14S,17S)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester', '21-(acetyloxy)-pregn-4-ene-3,20-dione', '[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', '11-Deoxycorticosterone acetate; DOC acetate; Cortexone acetate', 'Deoxycorticosterone acetate', 'Deoxycorticosterone acetate', '56-47-3']"	372.23006	4.266700000000004	missing	mcebio	pluskal_mce_1D2_K23_id
DUXZAXCGJSBGDW-HXUWFJFHSA-N	DUXZAXCGJSBGDW	CC(C)N(CCC(c1ccccc1)c1c(O)ccc(CO)c1)C(C)C	CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C	207679-81-0	['207679-81-0', 'Desfesoterodine', '(R)-5-Hydroxymethyl tolterodine', 'PNU-200577', '(R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenol', '5-Hydroxymethyltolterodine', '5-Hydroxymethyl Tolterodine', 'Desfesoterodine [INN]', 'UNII-YU871O78GR', 'PNU 200577', 'YU871O78GR', '3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzenemethanol', 'Benzenemethanol, 3-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxy-', '5-hydroxymethyl Tolterodine (PNU 200577, 5-HMT, 5-HM)', '5-HMT', '(+)-N,N-Diisopropyl-3-(2-hydroxy-5-hydroxymethylphenyl)-3-phenylpropylamine', '(r)-(+)-2-(3-diisopropylamino-1-phenylpropyl)-4-hydroxymethylphenol', 'SPM-7605', '207679-81-0 (free base)', 'Benzenemethanol, 3-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-hydroxy-', 'Desfesoterodine (INN)', '2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol', 'Desfesoterodin', 'R-5-Hydroxymethyl Tolterodine', '(R)-2-[3-(Diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)phenol', 'C22H31NO2', '5-hydroxymethyl-tolterodine', 'Intermediate of Fesoterodine', 'SCHEMBL209062', 'Spm 7605', '(R)-5-Hydroxymethyltolterodine', '5-HM', 'CHEMBL3348932', 'DESFESOTERODINE [WHO-DD]', 'DTXSID40431319', 'CHEBI:177454', 'DUXZAXCGJSBGDW-HXUWFJFHSA-N', 'DD 01', 'HMS3884P12', 'BCP02922', 'MFCD09264524', 'PNU200577', 's2659', 'AKOS005146249', 'AKOS015841720', 'CCG-267936', 'CS-0825', 'DB15578', 'NCGC00346585-01', 'AC-23943', 'BS-15813', 'HY-76569', 'BCP0726000296', '5-hydroxymethyl tolterodine (PNU 200577)', 'NS00116425', 'SW219846-1', 'D10853', 'F31141', 'J-013606', 'Q27294711', '(R)-2-(3-diisopropylamino-1-phenylpropyl)-4-hydroxy methyl phenol', '(R)-2-(3-diisopropylamino-1-phenylpropyl)-4-hydroxy methylphenol', '(R)-2-(3-Diisopropylamino-1-phenylpropyl)-4-hydroxymethylphenol', '(R)-4-hydroxymethyl-2-(3-diisopropylamino-1-phenylpropyl)-phenol', '5-hydroxymethyl tolterodine - PNU 200577', 'PNU-200577; 5-Hydroxymethyl Tolterodine', '207679-81-0', 'Desfesoterodine', '207679-81-0']	341.235479	3.898760000000003	positive	mcebio	pluskal_mce_1D2_K23_id
BXWNKGSJHAJOGX-UHFFFAOYSA-N	BXWNKGSJHAJOGX	CCCCCCCCCCCCCCCCO	CCCCCCCCCCCCCCCCO	1-Hexadecanol	['1-Hexadecanol', 'cetyl alcohol', 'Hexadecan-1-ol', '36653-82-4', 'HEXADECANOL', 'Cetanol', 'Palmityl alcohol', 'Hexadecyl alcohol', 'N-Hexadecanol', 'n-1-Hexadecanol', 'n-Cetyl alcohol', 'Cetaffine', 'Cetylol', 'Ethal', 'Ethol', 'Cetylic alcohol', 'n-Hexadecyl alcohol', 'Cetal', 'Crodacol C', 'Loxanwachs SK', 'Loxanol K extra', 'Elfacos C', 'Loxanol K', '1-Hexadecyl alcohol', 'Atalco C', 'Cetalol CA', 'Crodacol-CAS', 'Crodacol-CAT', 'Siponol CC', 'Lanol C', '1-Cetanol', 'Hyfatol 16', 'Cachalot C-50', 'Cachalot C-51', 'Cachalot C-52', 'Alcohol C-16', 'Aldol 54', 'Dytol F-11', 'palmitic alcohol', 'Cyclal cetyl alcohol', 'Alfol 16', 'Lorol 24', 'Adol 52', 'Adol 54', 'Hyfatol', 'Adol', 'Adol 52 NF', '1-Hexadecyl alc', '16-Hexadecanol', 'Epal 16NF', 'C16 alcohol', 'Cetylalkohol', 'Adol 520', 'Isocetyl alcohol', 'n-Hexadecan-1-ol', 'Cetyl alchol', '1-Hexanedecanol', 'Alcohol cetylicus', 'FEMA No. 2554', 'FEMA Number 2554', 'Hexadecyl alcohol, normal', 'Normal primary hexadecyl alcohol', 'CO-1670', 'CO-1695', 'Isohexadecyl alcohol', 'Adol 52NF', 'SSD RP', 'HSDB 2643', 'Lipocol C', 'UNII-936JST6JCN', 'Fancol CA', 'Cetyl alcohol NF', 'NSC 4194', 'NSC-4194', 'EINECS 253-149-0', '936JST6JCN', 'Crodacol C70', 'Rita CA', '1-Hydroxyhexadecane', 'Cetanol (TN)', 'Lanette 16', 'BRN 1748475', 'Philcohol 1600', 'Cetyl alcohol (NF)', 'Cetyl alcohol [NF]', 'Lorol C16', 'LorolL 24', 'DTXSID4027991', 'Cachalot C-50 NF', 'CHEBI:16125', 'AI3-00755', 'NSC4194', '67762-30-5', 'DTXCID607991', 'N-HEXADECYL-D33 ALCOHOL', 'EC 253-149-0', '4-01-00-01876 (Beilstein Handbook Reference)', 'MFCD00004760', '124-29-8', 'NCGC00159368-02', 'NCGC00159368-05', '1219799-18-4', 'CETYL ALCOHOL (II)', 'CETYL ALCOHOL [II]', 'Hexadecanol (VAN)', 'CETYL ALCOHOL (MART.)', 'CETYL ALCOHOL [MART.]', 'CETYL ALCOHOL (USP-RS)', 'CETYL ALCOHOL [USP-RS]', 'cetylalcohol', 'Caswell No. 165D', 'CETYL ALCOHOL (EP MONOGRAPH)', 'CETYL ALCOHOL [EP MONOGRAPH]', 'CAS-36653-82-4', 'EPA Pesticide Chemical Code 001508', 'Cetyl alcohol (hexadecanol)', 'hexadecylalcohol', 'Hexadecanol NF', 'Ceraphyl ICA', 'n-hexadecylalcohol', 'C16H34O', 'Crodacol C95NF', 'Eutanol G16', 'Crodacol C95 NF', 'Laurex 16', 'Alfol 16RD', 'SSD (Salt/Mix)', 'Cetanol (JP17)', 'Epal 16', 'Hyfatol 16-95', 'Kalcol 6098', 'Loxiol VPG 1743', '1-Hexadecanol, 95%', 'SSD RP (Salt/Mix)', 'CETANOL [JAN]', 'n-Hexadecyl--d5 Alcohol', 'bmse000487', 'CHEMBL706', 'Michel XO-150-16', '1-Hexadecanol, >=99%', 'CETYL ALCOHOL [MI]', 'SCHEMBL3381', 'CETYL ALCOHOL [HSDB]', 'CETYL ALCOHOL [INCI]', '1-HEXADECANOL [FHFI]', 'CETYL ALCOHOL [VANDF]', 'Cetyl alcohol; hexadecan-1-ol', 'CETYL ALCOHOL [WHO-DD]', 'CETYL ALCOHOL [WHO-IP]', 'CETYL ALCOHOL 0.80%', 'PRIMARY HEXADECYL ALCOHOL', 'AMY6070', 'Cetyl alcohol, analytical standard', 'Cetyl alcohol, puriss., 95.0%', 'HMS3652H05', 'CS-D1348', 'HY-B1465', 'EINECS 252-964-9', 'Tox21_111609', 'Tox21_300325', 'LMFA05000061', 's4173', 'UNII-1800H64066', 'AKOS005287456', 'Daily Moisturizing with Colloidal Oats', 'Tox21_111609_1', '1-Hexadecanol, ReagentPlus(R), 99%', 'CCG-266894', 'DB09494', 'USEPA/OPP Pesticide Code: 001508', 'ALCOHOL CETYLICUS [WHO-IP LATIN]', 'All Day Skin Relief with Colloidal Oats', 'NCGC00159368-03', 'NCGC00159368-04', 'NCGC00159368-06', 'NCGC00254286-01', 'BS-16666', 'Cetyl alcohol, puriss., >=99.0% (GC)', 'H0071', 'NS00010707', 'SW219201-1', 'Cetyl alcohol, SAJ special grade, >=98.0%', 'Cetyl alcohol, Selectophore(TM), >=99.0%', 'EN300-19351', '1-Hexadecanol, Vetec(TM) reagent grade, 94%', 'C00823', 'D00099', 'AB01566915_01', 'Q161632', 'SR-01000944409', 'SR-01000944409-1', '1800H64066', '810F139F-C57E-4DF1-916A-A320AD0DAF4D', 'F0001-1047', 'Z104473594', 'Cetyl alcohol, European Pharmacopoeia (EP) Reference Standard', 'Cetyl alcohol, United States Pharmacopeia (USP) Reference Standard', 'Cetyl Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H', 'STL283943', 'FT-0701357', 'FT-0707360', '1-Hexadecanol', '1-Hexadecanol', '36653-82-4']	242.260966	5.460000000000006	missing	mcebio	pluskal_mce_1D2_K23_id
RBZNJGHIKXAKQE-UHFFFAOYSA-N	RBZNJGHIKXAKQE	OC1CCC(Nc2c3cc[nH]c3nc(-c3ccccc3)n2)CC1	OC1CCC(Nc2c3cc[nH]c3nc(-c3ccccc3)n2)CC1	Derenofylline	['Derenofylline', '251945-92-3', 'SLV 320', 'SLV320', 'SLV-320', 'Derenofylline [INN]', 'Cyclohexanol, 4-[(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-, trans-', 'CHEMBL592435', 'O1Q96UZ63W', 'CHEMBL4204703', 'trans-4-[(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexanol', '4-((2-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexan-1-ol', '4-[(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol', '(1r,4r)-4-((2-phenyl-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexan-1-ol', 'rel-(1r,4r)-4-((2-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexan-1-ol', '1990532-34-7', 'UNII-O1Q96UZ63W', 'CYCLOHEXANOL, 4-((2-PHENYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)-, TRANS-', 'TRANS-4-((2-PHENYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)CYCLOHEXANOL', 'starbld0043651', 'Derenofylline(SLV320)', 'Derenofylline (SLV320)', 'GTPL3281', 'SCHEMBL2832386', 'SCHEMBL2832387', 'SCHEMBL24117119', 'DTXSID30948047', 'HMS3413J14', 'HMS3677J14', 'BCP32768', 'BKA94592', 'BDBM50308507', 'BDBM50581950', 'AKOS024457567', 'DB12446', 'NCGC00370841-01', 'BS-16782', 'HY-14858', 'SLV320, >=98% (HPLC)', 'CS-0003600', 'NS00073652', 'SLV-320; SLV 320; SLV 320', 'N16928', 'J-015863', 'Q27077020', '4-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexanol', '4-[(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexanol', '4-[(2-phenyl-7H-pyrrolo[2, 3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol', '(1r,4r)-4-((2-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexan-1-ol', '4-[(2-Phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-ylidene)amino]cyclohexan-1-ol', 'Cyclohexanol, 4-((2-phenyl-1H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-, trans-', 'Derenofylline', 'Derenofylline', '251945-92-3']	308.163711	2.15125	positive	mcebio	pluskal_mce_1D2_K23_id
DZGWFCGJZKJUFP-UHFFFAOYSA-N	DZGWFCGJZKJUFP	NCCc1ccc(O)cc1	NCCc1ccc(O)cc1	tyramine	"['tyramine', '51-67-2', '4-(2-Aminoethyl)phenol', 'p-Tyramine', '4-Hydroxyphenethylamine', 'Uteramine', '2-(4-Hydroxyphenyl)ethylamine', 'Tyrosamine', 'Tocosine', 'Tyramin', 'Systogene', '4-Hydroxyphenylethylamine', 'Phenol, 4-(2-aminoethyl)-', 'p-(2-Aminoethyl)phenol', 'p-Hydroxyphenethylamine', 'Tenosin-wirkstoff', 'p-Hydroxyphenylethylamine', '2-(p-Hydroxyphenyl)ethylamine', 'Phenethylamine, p-hydroxy-', 'p-beta-Aminoethylphenol', 'Phenol, p-(2-aminoethyl)-', 'Benzeneethanamine, 4-hydroxy-', 'Tyramine base', 'beta-Hydroxyphenylethylamine', 'alpha-(4-Hydroxyphenyl)-beta-aminoethane', 'MFCD00008193', 'NSC 249188', 'BRN 1099914', 'HSDB 2132', '2-p-hydroxyphenylethylamine', 'UNII-X8ZC7V0OX3', 'EINECS 200-115-8', 'X8ZC7V0OX3', 'NSC-249188', 'Tyramine, free base', '4-Hydroxy-beta-phenylethylamine', 'DTXSID2043874', 'FEMA NO. 4215', 'beta-(4-Hydroxyphenyl)ethylamine', 'CHEBI:15760', 'p-.beta.-Aminoethylphenol', '4-(2-aminoethyl)-Phenol', '4 Hydroxyphenethylamine', 'CHEMBL11608', 'MLS000079096', 'p-Hydroxy-.beta.-phenethylamine', ""2-(4'-Hydroxyphenyl)ethylamine"", 'DTXCID0023874', '4-Hydroxy-.beta.-phenylethylamine', '.beta.-(4-Hydroxyphenyl)ethylamine', '4-13-00-01788 (Beilstein Handbook Reference)', 'NSC249188', 'NCGC00016011-08', 'SMR000059295', '.alpha.-(4-Hydroxyphenyl)-.beta.-aminoethane', 'CAS-51-67-2', '[3H]tyramine', '[3H]-Tyramine', 'SR-01000075365', 'L-Tyramine', '4-aminoethylphenol', 'AEF', 'Tyramine, 99%', 'Spectrum_001213', 'Opera_ID_887', 'TYRAMINE [FHFI]', 'TYRAMINE [HSDB]', 'TYRAMINE [MI]', 'TYRAMINE [VANDF]', 'Tyramine, 98%, FG', 'p-hydroxy-phenylethylamine', 'Spectrum2_000738', 'Spectrum3_000693', 'Spectrum4_001801', 'Spectrum5_000501', 'Lopac-T-2879', 'p-(2-aminoethyl)-Phenol', 'P-hydroxy-b-phenethylamine', 'Biomol-NT_000075', 'bmse000243', 'bmse000870', 'bmse000891', 'TYRAMINE [WHO-DD]', '4-hydroxy-Benzeneethanamine', '(4-hydroxyphenyl)ethylamine', 'cid_5610', 'SCHEMBL4111', 'WLN: Z2R DQ', '4-(2-amino-ethyl)-phenol', 'P-hydroxy-b-phenylethylamine', '4- (2-aminoethyl)-Phenol', '4-Hydroxy-b-phenylethylamine', 'Lopac0_001136', 'Oprea1_294339', 'BSPBio_002445', 'KBioGR_002405', 'KBioSS_001693', 'p-Hydroxy-beta-phenethylamine', 'SPECTRUM210400', 'Tyramine, analytical standard', 'b-(4-Hydroxyphenyl)ethylamine', 'BIDD:ER0507', 'DivK1c_000918', '2-(4-hydroxyphenyl)ethanamine', 'SPBio_000696', 'p-Hydroxy-beta-phenylethylamine', 'BPBio1_001394', 'GTPL2148', 'GTPL2150', 'SGCUT00017', '2-(4-hydroxy-phenyl)ethylamine', '2-(4-Hydroxyphenyl)-ethylamine', 'BDBM29135', 'HMS502N20', 'KBio1_000918', 'KBio2_001693', 'KBio2_004261', 'KBio2_006829', 'KBio3_001665', 'NINDS_000918', 'p-Hydroxy-.beta.-phenylethylamine', 'HMS1923C19', 'HMS2235J05', 'HMS3885C17', 'a-(4-Hydroxyphenyl)-b-aminoethane', 'to_000085', '4-(2-Aminoethyl)-phenol(thyramin)', 'Tox21_110282', 'BBL027695', 'CCG-39684', 'MFCD00149002', 's3625', 'STK531130', 'AKOS000156022', 'Tox21_110282_1', 'CS-W007606', 'DB08841', 'HY-W007606', 'SDCCGSBI-0051103.P003', 'IDI1_000918', 'NCGC00016011-01', 'NCGC00016011-02', 'NCGC00016011-03', 'NCGC00016011-04', 'NCGC00016011-05', 'NCGC00016011-06', 'NCGC00016011-07', 'NCGC00016011-09', 'NCGC00016011-10', 'NCGC00016011-11', 'NCGC00016011-12', 'NCGC00016011-14', 'NCGC00016011-16', 'NCGC00016011-20', 'NCGC00063825-04', 'NCGC00063825-05', 'NCGC00063825-06', 'NCGC00063825-07', 'NCGC00063825-08', '1ST40050', 'AS-11671', 'SY002127', 'Tyramine, Vetec(TM) reagent grade, 99%', 'alpha.-(4-Hydroxyphenyl)-beta-aminoethane', 'A0302', 'AM20060645', 'NS00000072', 'EN300-51746', 'C00483', 'T-8910', 'T-8911', 'AB00051887-15', 'Q165930', 'SR-01000075365-5', 'BRD-K53893978-001-03-1', 'Ractopamine hydrochloride suspension impurity, tyramine-', 'InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H', 'RACTOPAMINE HYDROCHLORIDE SUSPENSION IMPURITY, TYRAMINE- [USP IMPURITY]', 'para-Tyramine', '4-Hydroxy phenylethylamine', 'FT-0651978', 'tyramine', 'Tyramine', '51-67-2']"	137.084064	0.3762799999999998	positive	mcebio	pluskal_mce_1D2_K23_id
HCBULGQMULJTCM-ZSOIEALJSA-N	HCBULGQMULJTCM	O=C1C(=Cc2cc(O)c(O)cc2)Oc2ccccc12	O=C1/C(=C/c2cc(O)c(O)cc2)Oc2ccccc12	SKI V	"['SKI V', '24418-86-8', 'CHEMBL1478023', '(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzofuran-3-one', '2-(3,4-Dihydroxy-benzylidene)-benzofuran-3-one,  Sphingosine  Kinase  Inhibitor  V', '(Z)-2-(3,4-Dihydroxybenzylidene)benzofuran-3(2H)-one', '927429-51-4', 'SKiv', ""3',4'-dihydroxyaurone"", 'SKI V?', 'SCHEMBL3709614', 'CHEBI:144745', 'HCBULGQMULJTCM-ZSOIEALJSA-N', '2-[(Z)-3,4-Dihydroxybenzylidene]-2,3-dihydrobenzofuran-3-one', 'BDBM50036932', 'AKOS027476231', 'NCGC00165901-01', 'HY-12895', 'DB-131220', 'CS-0012759', '(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one', 'SKI-V', 'SKI V', 'SKI V', '24418-86-8']"	254.057909	1.2173499999999997	both	mcebio	pluskal_mce_1D2_K23_id
XMAYWYJOQHXEEK-OZXSUGGESA-N	XMAYWYJOQHXEEK	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	ketoconazole	['ketoconazole', '(+)-Ketoconazole', '65277-42-1', 'Xolegel', '142128-59-4', '(2R,4S)-ketoconazole', 'Kuric', 'CPD000058460', 'CHEMBL75', 'MFCD00058579', 'SMR000058460', 'MLS000069784', 'MLS001146934', '1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', 'DTXSID7029879', 'CHEBI:48336', '1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone', 'R-41400', '1-(4-(4-(((2R,4S)-2-((1H-IMIDAZOL-1-YL)METHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)ETHANONE', 'rac-trans-Ketoconazole', 'KTZ', 'SR-01000075626', 'SR-01000597381', 'DTXCID301437106', 'Ketoconazole (k)', '(+)-Ketoconazol', 'Ketoconazole,(S)', 'NCGC00016907-01', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'Prestwick_744', 'CAS-65277-42-1', 'Tocris-1103', 'Opera_ID_397', 'Prestwick0_000389', 'Prestwick1_000389', 'Prestwick2_000389', 'Prestwick3_000389', 'UPCMLD-DP138', 'SCHEMBL8407', 'Lopac0_000666', 'BSPBio_000577', 'Ethanone, 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-', 'MLS000758224', 'MLS001423987', 'MLS002207053', 'MLS002222255', 'BIDD:GT0696', 'US9150527, Ketoconazole', 'SPBio_002498', 'AMY917', 'BDBM8610', 'BPBio1_000635', 'UPCMLD-DP138:001', 'BDBM60666', 'HY-B0105A', 'Ketoconazole, >=98% (HPLC)', 'DTXSID901316748', 'HMS1569M19', 'HMS2051A19', 'HMS2089N05', 'HMS2096M19', 'HMS2234H17', 'HMS3262E13', 'HMS3414J19', 'HMS3678J17', 'HMS3713M19', 'BCP28528', 'Piperazine, (+/-)-1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel-', 'Ketoconazole 2.0 mg/ml in Methanol', 'Tox21_110676', 'Tox21_300267', 'Tox21_500666', 'EI-107', 's1353', 'AKOS007930650', 'CCG-100815', 'CS-1846', 'KS-1205', 'LP00666', 'NC00065', 'SDCCGSBI-0050645.P002', 'MRF-0000100', '24F2-1,25(OH)D3', 'NCGC00025000-01', 'NCGC00025000-02', 'NCGC00025000-03', 'NCGC00025000-04', 'NCGC00025000-05', 'NCGC00025000-06', 'NCGC00025000-07', 'NCGC00025000-08', 'NCGC00025000-09', 'NCGC00025000-10', 'NCGC00025000-14', 'NCGC00025000-16', 'NCGC00025000-28', 'NCGC00253967-01', 'NCGC00261351-01', '( inverted exclamation markA)-Ketoconazol', '(+/-)-cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine', 'AC-15957', 'cis-1-Acetyl-4-[4-[[2-(2,4-', '3-dioxolan-4-yl)-methoxy]phenyl)piperazine', 'Ketoconazole 100 microg/mL in Acetonitrile', 'EU-0100666', 'K0045', 'NS00010890', 'SW196888-4', 'EN300-71972', 'BIM-0050645.0001', 'F84985', 'K 1003', 'M02048', 'Ketoconazole, Antibiotic for Culture Media Use Only', 'Q-201267', 'SR-01000075626-1', 'SR-01000075626-4', 'SR-01000597381-1', 'SR-01000597381-6', 'BRD-K29113274-001-03-6', 'BRD-K29113274-001-11-9', 'BRD-K29113274-001-21-8', 'Q27121163', '(+)-R 41400', 'Ketoconazole, British Pharmacopoeia (BP) Reference Standard', 'Ketoconazole, European Pharmacopoeia (EP) Reference Standard', 'Ketoconazole, United States Pharmacopeia (USP) Reference Standard', 'dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-piperazine', 'Ketoconazole, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-cis-1-Acetyl-4-(4-[(2-[2,4-dichlorophenyl]-2-[1H-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl)-methoxy]phenyl)piperazine', '(2R,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', '1-(4-(4-(((2R,4S)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethan-1-one', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl] methoxy]phenyl]piperazine', 'KZ', 'Piperazine, (+)-1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-', 'Ketocanazole', 'R 41,400', 'Ketoconazol; R 41400', 'ketoconazole', 'Ketoconazole', '65277-42-1']	530.148761	3.3080700000000025	positive	mcebio	pluskal_mce_1D2_K24_id
JOSNYUDSMPILKL-UHFFFAOYSA-N	JOSNYUDSMPILKL	COC(=O)C(O)CC(C)C	COC(=O)C(O)CC(C)C	Methyl 2-hydroxy-4-methylpentanoate	['Methyl 2-hydroxy-4-methylpentanoate', '40348-72-9', 'Methyl 2-hydroxy-4-methylvalerate', 'Methyl DL-Leucate', 'Methyl 2-hydroxyisocaproate', 'Valeric acid, 2-hydroxy-4-methyl-, methyl ester', 'Pentanoic acid, 2-hydroxy-4-methyl-, methyl ester', 'FEMA No. 3706', 'methyl 2-hydroxy-4-methyl valerate', 'G89113PPP5', 'methyl leucate', 'UNII-G89113PPP5', 'MFCD20482702', 'EINECS 254-883-4', '2-hydroxy-4-methylpentanoic acid methyl ester', 'SCHEMBL1566456', 'FEMA 3706', 'Methyl2-hydroxy-4-methylvalerate', 'DTXSID60865995', 'CHEBI:169035', 'LMFA07010959', 'MFCD16693832', 'AKOS011495548', 'Methyl 2-hydroxy-4-methylpentanoate #', 'CS-15461', 'DA-06113', 'HY-22167', 'Methyl (R)-2-Hydroxy-4-methylpentanoate', 'SY324755', 'CS-0033017', 'NS00057607', 'EN300-80234', 'C13521', '(+/-)-METHYL 2-HYDROXY-4-METHYLPENTANOATE', 'METHYL 2-HYDROXY-4-METHYLPENTANOATE [FHFI]', 'METHYL 2-HYDROXY-4-METHYLPENTANOATE-(+/-)-', 'Q27278924', 'F8889-5954', 'Z965047572', '17392-84-6', '2-Hydroxy-isocapronic acid methyl ester', 'FT-0719400', 'Methyl 2-hydroxy-4-methylpentanoate', 'Methyl 2-hydroxy-4-methylvalerate', '40348-72-9']	146.094294	0.5663999999999998	missing	mcebio	pluskal_mce_1D2_K24_id
IZQSVPBOUDKVDZ-UHFFFAOYSA-N	IZQSVPBOUDKVDZ	COc1c(O)ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)c1	Isorhamnetin	"['Isorhamnetin', '480-19-3', '3-Methylquercetin', 'Isorhamnetol', ""Quercetin 3'-methyl ether"", ""3'-Methoxyquercetin"", ""3'-O-Methylquercetin"", 'isorhamnetine', 'iso-rhamnetin', ""3'-Methoxy-3,4',5,7-tetrahydroxyflavone"", '3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one', 'C.I. 75680', ""3'-Methylquercetin"", ""3,4',5,7-Tetrahydroxy-3'-methoxyflavone"", 'CCRIS 3791', '3-Methylquercetine', 'EINECS 207-545-5', 'UNII-07X3IB4R4Z', ""Flavone, 3'-methoxy-3,4',5,7-tetrahydroxy-"", 'BRN 0044723', '07X3IB4R4Z', 'CHEBI:6052', '3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one', ""3,5,7,4'-Tetrahydroxy-3'-methoxyflavone"", ""FLAVONE, 3,4',5,7-TETRAHYDROXY-3'-METHOXY-"", '4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-', '3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone', '4H-1-Benzopyran-4-one, 2-(3-methoxy-4-hydroxyphenyl)-3,5,7-trihydroxy-', 'CHEMBL379064', ""3,4',5,7-tetrahydroxy-3'-methoxy-flavone"", ""METHYLQUERCETIN, 3'-O-"", '3,5,7-Trihydroxy-2-(4-hydroxy-3-metoxyphenyl)benzopyran-4-one', 'DTXSID10197379', 'MFCD00017310', 'ISORHAMNETIN (USP-RS)', 'ISORHAMNETIN [USP-RS]', ""3'-O-Methyl Quercetin"", '3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-benzopyran-4-one', '3-methyl-quercetin', 'SR-05000002256', 'Isorhanetin,(S)', 'IRH', '-4H-chromen-4-one', '3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one', ""quercetin-3'-methyl ether"", 'ISORHAMNETIN [INCI]', 'Oprea1_145406', 'SCHEMBL19235', 'MEGxp0_001863', 'ACon1_000275', 'BDBM23409', 'Isorhamnetin, analytical standard', '3-Methylquercetin (Isorhamnetin)', 'DTXCID70119870', '3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one', 'BCP11534', 'EX-A6804', 'HY-N0776', 'Isorhamnetin, >=95.0% (HPLC)', 'LMPK12110002', 's9111', 'AKOS015905141', 'CCG-208422', 'CCG-208453', 'CS-5945', 'NCGC00163572-01', 'NCGC00163572-02', 'NCGC00163572-03', 'NCGC00180719-01', 'AC-20263', 'AS-71136', 'DB-051498', 'ISORHAMNETIN (CONSTITUENT OF GINKGO)', 'I1068', 'NS00003531', '3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)', 'ISORHAMNETIN (CONSTITUENT OF GINKGO) [DSC]', 'Q416138', 'Q-100518', 'SR-05000002256-2', 'SR-05000002256-3', 'BRD-K83977206-001-01-4', 'Isorhamnetin, primary pharmaceutical reference standard', 'Isorhamnetin, United States Pharmacopeia (USP) Reference Standard', '3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one #', 'FT-0603409', 'Isorhamnetin', 'Isorhamnetin', '480-19-3']"	316.058303	0.0703999999999999	negative	mcebio	pluskal_mce_1D2_K24_id
OWFJMIVZYSDULZ-PXOLEDIWSA-N	OWFJMIVZYSDULZ	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3C(O)C12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	oxytetracycline	['oxytetracycline', '79-57-2', 'Terramycin', 'Oxyterracine', 'Oxytetracyclin', 'Oxymycin', 'Terrafungine', 'Oxyterracin', 'Oxytetracycline anhydrous', 'Oxitetraciclina', 'Oxitetracyclin', 'Adamycin', 'Biostat', 'Geomycin', 'Ryomycin', 'Oxytetracycline (anhydrous)', 'Oxitetracyclinum', 'Oxytetracyclinum', '5-Hydroxytetracycline', 'Oxyterracyne', 'Solkaciclina', 'Dabicycline', 'Fanterrin', 'Geotilin', 'Imperacin', 'Lenocycline', 'Oksisyklin', 'Proteroxyna', 'Riomitsin', 'Terramitsin', 'Ursocyclin', 'Ursocycline', 'Oxypam', 'Tarocyn', 'Tarosin', 'Teravit', 'Tetran', 'Antibiotic TM 25', 'Oxytetracycline amphoteric', 'Liquamycin LA 200', 'Biostat PA', 'Oxytetracycline [INN]', 'Bisolvomycin', 'Oxysteclin', 'Oxymykoin', 'Vendarcin', 'Ossitetraciclina', 'Pennox 200', 'Oxy-Kesso-tetra', 'Oxytetracycline (Terramycin)', 'Berkmycen', 'Mycoshield TMQTHC 20', 'Dalimycin', 'Oxacycline', 'Unimycin', 'NSC-9169', 'Oxytetracycline calcium', 'Stevacin', 'Macocyn', 'Medamycin', 'Mepatar', 'OTC (antibiotic)', 'Oxytetracycline base', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'MLS000069429', 'NSC 9169', 'SLF0D9077S', 'Tetracycline, 5-hydroxy-', 'CHEBI:27701', 'Oxitetracycline', 'Terramycine', 'Nitox', 'Oxytetracycline (internal use)', 'Stecsolin', 'Oxydon', 'TM 5', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6S,12aS)-', 'Oxytetracid', 'E703', 'NCI-C56473', 'SMR000059000', 'Terramycin im', 'Terramycin Q50', 'Oxytetracycline (dihydrate)', 'Ossitetraciclina [DCIT]', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-', 'Terramycin, Liquamycin', 'Oxytetracyclinum [INN-Latin]', 'Oxitetraciclina [INN-Spanish]', 'Terramicina Oftalmica', '79-57-2 (ANHYDROUS)', 'Geomycin (Streptomyces vimosus)', 'HSDB 3145', 'NSC-757262', 'EINECS 201-212-8', 'LA 200', 'DTXSID1034260', 'BRN 2714587', 'UNII-SLF0D9077S', 'Embryostat', 'Galsenomycin', 'SR-01000003006', 'Hydroxytetracyclinum', '(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'Oxytetracycline,(S)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6beta,12aalpha))-', '5-Hydroxy-Tetracycline', 'Spectrum_001055', 'Opera_ID_661', 'Oxytetracycline dehydrate', 'Oxytetracyclinum dihydras', 'Prestwick0_000307', 'Prestwick1_000307', 'Prestwick2_000307', 'Prestwick3_000307', 'Spectrum2_000988', 'Spectrum3_000536', 'Spectrum4_000466', 'Spectrum5_001148', 'Oxytetracycline(Terramycin)', 'SCHEMBL2899', 'CHEMBL1517', 'OXYTETRACYCLINE [MI]', 'BSPBio_000274', 'BSPBio_002151', 'DOXYCYCLINE IMPURITY E', 'KBioGR_000912', 'KBioSS_001535', '4-14-00-02633 (Beilstein Handbook Reference)', 'DivK1c_000225', 'SCHEMBL560497', 'SPBio_001055', 'SPBio_002493', 'BPBio1_000302', 'CHEMBL461529', 'CHEMBL1401333', 'CHEMBL4280957', 'DTXCID9014260', 'NSC9169 (HCL)', 'OXYTETRACYCLINE [WHO-DD]', 'SCHEMBL13169109', 'SCHEMBL13782651', 'SCHEMBL26627996', 'GTPL10919', 'KBio1_000225', 'KBio2_001535', 'KBio2_004103', 'KBio2_006671', 'KBio3_001651', '6153-64-6 (di-hydrate)', 'NINDS_000225', 'BDBM241973', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.beta.,12a.alpha.))-', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', 'HY-B0275', '2058-46-0 (mono-hydrochloride)', 'Tox21_302380', 'LMPK07000005', 'MFCD00003700', 's1773', 'AKOS015951277', 'AKOS015961254', 'CCG-269334', 'DB00595', 'CAS-79-57-2', 'IDI1_000225', 'NCGC00091268-04', 'NCGC00091268-05', 'NCGC00091268-06', 'NCGC00091268-07', 'NCGC00091268-08', 'NCGC00091268-09', 'NCGC00091268-10', 'NCGC00091268-11', 'NCGC00091268-12', 'NCGC00188956-01', 'NCGC00255168-01', 'AC-12777', 'AC-13466', 'PD132319', '7179-50-2 (calcium (1:1) salt)', 'OXYTETRACYCLINE (ANHYDROUS) [HSDB]', 'SBI-0051473.P003', 'NS00000179', 'SW196796-3', '15251-48-6', '3,5,6,10,12,12a-hexahydroxy-6-methyl-', 'C06624', 'E75911', 'Oxytetra Selective Supplement, for microbiology', 'Oxytetracycline 1000 microg/mL in Acetonitrile', 'AB00053514_04', 'AB00053514_05', 'AB01274728-01', 'AB01274728_02', '6153-65-7 (di-hydrochloride salt, di-hydrate)', 'A839720', 'Q411646', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-', 'DOXYCYCLINE HYCLATE IMPURITY E [EP IMPURITY]', 'SR-01000003006-5', 'Q63393012', 'DOXYCYCLINE MONOHYDRATE IMPURITY E [EP IMPURITY]', 'Z1515385075', '1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene', 'Oxytetracycline, British Pharmacopoeia (BP) Reference Standard', 'Oxytetracycline, European Pharmacopoeia (EP) Reference Standard', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '(4S,4AR,5S,5AR,6S,12AS)-4-(DIMETHYLAMINO)-3,5,6,10,12,12AHEXAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '2Z,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione', '6153-64-6', 'oxytetracycline', 'Oxytetracycline', '79-57-2']	460.14818	-1.9720299999999973	both	mcebio	pluskal_mce_1D2_K24_id
KYFBXCHUXFKMGQ-IBGZPJMESA-N	KYFBXCHUXFKMGQ	CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)cc1)CC2=O	CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O	Isobavachin	['Isobavachin', '31524-62-6', '(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one', 'CHEMBL491534', 'DTXSID20953509', 'CHEBI:186172', 'HMS3886L20', 'HY-N0762', 's9256', 'AKOS040757105', 'CCG-267745', 'AC-35022', 'MS-24834', 'CS-0009788', '(2S)-7-HYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE', '7-Hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one', '(S)-Isobavachin', 'MFCD09970380', 'Isobavachin', 'Isobavachin', '31524-62-6']	324.136159	2.7616400000000008	both	mcebio	pluskal_mce_1D2_K24_id
FIAAVMJLAGNUKW-VQVVXJKKSA-N	FIAAVMJLAGNUKW	O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12	23666-13-9	"['23666-13-9', 'Vicenin 2', 'Vicenin-2', 'Vicenin II', 'Vicenin', 'Vicenin -2', 'CHEBI:69814', 'MLS000575019', '6,8-di-c-glucosylapigenin', ""5,7,4'-Trihydroxyflavone-6,8-di-C-glucoside"", 'ViceninII', 'isovitexin 8-C-beta-glucoside', 'AC1L9D6K', 'Apigenin-6,8-di-C-glycoside', 'apigenin-6,8-di-C-glycopyranoside', 'SureCN5826175', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', 'SCHEMBL5826175', 'CHEMBL1442950', 'DTXSID80904219', 'HMS2210F06', 'HY-N2165', 'MFCD08458851', 'AKOS015896841', 'Vicenin-II; 6,8-Di-C-glucosylapigenin', 'NCGC00247567-01', 'AC-34904', 'MS-30565', 'SMR000232371', '1ST163797', 'CS-0019465', 'Vicenin 2, primary pharmaceutical reference standard', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-bis((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one', 'Violantin', '23666-13-9', 'Vicenin 2', '23666-13-9']"	594.15847	-3.7986	both	mcebio	pluskal_mce_1D2_K24_id
YUPWGIFULUYTQG-UHFFFAOYSA-N	YUPWGIFULUYTQG	CCOC(=O)c1c[nH]c2c3ncccc3ccc2c1=O	CCOC(=O)c1c[nH]c2c3ncccc3ccc2c1=O	86443-19-8	['86443-19-8', '1,4-DPCA ethyl ester', 'ethyl 4-oxo-1H-1,10-phenanthroline-3-carboxylate', '4-oxo-1,4-dihydro-[1,10]phenanthroline-3-carboxylic acid ethyl ester', 'ETHYL 4-OXO-1,4-DIHYDRO-1,10-PHENANTHROLINE-3-CARBOXYLATE', 'NSC-371161', '49590-04-7', 'NSC371161', 'H9C8SN6Y4X', 'CHEMBL4777082', 'SCHEMBL17237877', 'DTXSID70964286', 'YUPWGIFULUYTQG-UHFFFAOYSA-N', 'NSC302848', 'AKOS040755465', 'NSC-302848', 'MS-23791', 'PD157704', 'HY-137239', 'CS-0137285', 'G13381', 'Ethyl 1,4-dihydro-4-oxo-1,10-phenanthroline-3-carboxylate', '1,10-Phenanthroline-3-carboxylic acid, 1,4-dihydro-4-oxo-, ethyl ester', '86443-19-8', '1,4-DPCA ethyl ester', '86443-19-8']	268.084792	2.24134	positive	mcebio	pluskal_mce_1D2_K24_id
BKZBNMNLRQXSHY-UHFFFAOYSA-N	BKZBNMNLRQXSHY	O=c1c2c(CCc3ccccc3-2)[nH]n1-c1ccccn1	O=c1c2c(CCc3ccccc3-2)[nH]n1-c1ccccn1	DMT1 blocker 2	['DMT1 blocker 2', '1062648-63-8', 'CHEMBL1933787', 'SCHEMBL4968517', 'TZZXPQXPTUBQCK-UHFFFAOYSA-N', 'EX-A5649', 'BDBM50361110', 'AKOS040732999', 'MS-23712', 'HY-126302', 'CS-0101643', 'G16908', '2-(pyridin-2-yl)-3H,4H,5H-benzo[e]indazol-1-one', '2-pyridin-2-yl-4,5-dihydro-2H-benzo[e]indazol-1-ol', 'DMT1 blocker 2', 'DMT1 blocker 2', '1062648-63-8']	263.105862	2.546640000000001	positive	mcebio	pluskal_mce_1D2_K24_id
WDJUZGPOPHTGOT-XUDUSOBPSA-N	WDJUZGPOPHTGOT	CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O	C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	digitoxin	['digitoxin', '71-63-6', 'Digitoxoside', 'Crystodigin', 'Digitoxinum', 'Unidigin', 'Digitophyllin', 'Carditoxin', 'Cristapurat', 'Digitoksin', 'Purpurid', 'Cardidigin', 'Cardigin', 'Glucodigin', 'Lanatoxin', 'Digicor', 'Digipural', 'Digitalis', 'Digitalin, crystalline', 'Crystodigin (TN)', 'tradigal', 'Digitoxosidum', 'Asthenthilo', 'Carditalin', 'Digitaline', 'Digitoksim', 'Digitossina', 'Digitoxina', 'Digitoxine', 'Digitrin', 'Monodigitoxoside', 'Mono-digitoxid', 'Mono-glycocard', 'DigitoXin, USP', 'Coramedan', 'Digimerck', 'Digisidin', 'Myodigin', 'Tardigal', 'Digitoxigenin-tridigitoxosid', 'Acedoxin', 'Digilong', 'Purodigin', 'Ditaven', 'Natigal', 'Caswell No. 349', 'Tri-digitoxoside', 'De-Tone', 'Digitoxine [INN-French]', 'Digitoxinum [INN-Latin]', 'Digitoxina [INN-Spanish]', 'UNII-E90NZP2L9U', 'Crystalline digitalin', 'E90NZP2L9U', 'Digitoxigenin tridigitoxoside', 'Purodigin, crystalline', 'Digitaline cristallisee', 'CCRIS 7116', 'HSDB 215', 'DTXSID0022933', 'CHEBI:28544', 'NSC 7529', 'NSC-7529', 'EINECS 200-760-5', '1339-93-1', 'EPA Pesticide Chemical Code 097002', 'BRN 0076678', 'MLS000069787', 'DTXCID102933', 'Digitoxin [USP:INN:BAN:JAN]', '3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', 'Digitoxin 100 microg/mL in Acetonitrile', 'SMR000058529', 'Digitoxine (INN-French)', 'Digitoxinum (INN-Latin)', 'Digitoxina (INN-Spanish)', 'DIGITOXIN (USP-RS)', 'DIGITOXIN [USP-RS]', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'Digitossina [DCIT]', 'DIGITOXIN (EP MONOGRAPH)', 'DIGITOXIN (USP IMPURITY)', 'DIGITOXIN [EP MONOGRAPH]', 'DIGITOXIN [USP IMPURITY]', 'DIGITOXIN (USP MONOGRAPH)', 'Digitoxin (USP:INN:BAN:JAN)', 'DIGITOXIN [USP MONOGRAPH]', 'NSC7529', 'Mono-digitoxid [German]', 'Tri-digitoxoside [German]', 'CAS-71-63-6', 'DIGOXIN IMPURITY A (EP IMPURITY)', 'DIGOXIN IMPURITY A [EP IMPURITY]', '3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy, (3beta,5beta)-', 'Digitoxigenin-tridigitoxosid [German]', 'NCGC00159428-02', '3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', '3beta-(2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide', '3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide', 'Digitoxin for LC assay', 'DIGITOXIN [INN]', 'DIGITOXIN [JAN]', 'DIGITOXIN [MI]', 'DIGITOXIN [HSDB]', 'DIGITOXIN [VANDF]', 'DIGITOXINUM [HPUS]', 'DIGITOXIN [WHO-DD]', 'DIGITOXIN [WHO-IP]', 'Digitoxin (JAN/USP/INN)', 'SCHEMBL20940', 'CHEMBL254219', 'cid_441207', 'GTPL6782', 'MEGxp0_001901', 'DIGITOXIN [ORANGE BOOK]', 'REGID_for_CID_441207', 'ACon0_000319', 'ACon1_000610', 'BDBM46356', 'C01AA04', 'WDJUZGPOPHTGOT-XUDUSOBPSA-N', 'DIGITOXINUM [WHO-IP LATIN]', 'CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-', 'HY-B1357', 'Tox21_111659', 'Tox21_302269', 'CP4071', 'LMST01120018', 'MFCD00003686', 'AKOS015915863', 'Digitoxin, >=92% (HPLC), powder', 'Tox21_111659_1', 'CCG-208538', 'CS-5502', 'DB01396', 'SMP1_000096', 'USEPA/OPP Pesticide Code: 097002', 'NCGC00094652-06', 'NCGC00142623-02', 'NCGC00142623-03', 'NCGC00142623-04', 'NCGC00142623-05', 'NCGC00255265-01', '1ST11162', 'AS-75726', 'SBI-0051348.P003', 'D0542', 'C06955', 'D00297', 'D89676', 'EN300-123649', 'Q423890', 'Q-100791', 'SR-01000721879-2', 'BRD-K63668566-001-01-7', 'A572A148-EC30-47D2-A32A-C9D8A93F8EFC', 'Digitoxin, British Pharmacopoeia (BP) Reference Standard', 'Z1552200029', 'Digitoxin, European Pharmacopoeia (EP) Reference Standard', 'Digitoxin, United States Pharmacopeia (USP) Reference Standard', '(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXAPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3beta,5beta)-3-((O-2,6-DIDEOXY-beta-D-RIBO-HEXAPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3beta,5beta)-3-((O-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3beta,5beta)-3-((O-2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide', '(3beta,5beta)-3-((O-2,6-Dideoxy-beta-D-ribohexopyranosyl-(1-4)-O-2,6-dideoxy-bet a-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydro xycard-20(22)- enolide', '(3beta,5beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide', '3.BETA.-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-5.BETA.-CARD-20(22)-ENOLIDE', '3beta-((2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-5beta-CARD-20(22)-ENOLIDE', '3beta-(2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14-hydroxy-5beta,14beta-card-20(22)-enolide', '4-((1S,2S,5S,11S,7R,10R,14R,15R)-5-{5-[5-((2S,4S,5S,6R)-4,5-dihydroxy-6-methyl (2H-3,4,5,6-tetrahydropyran-2-yloxy))(4S,5S,2R,6R)-4-hydroxy-6-methyl(2H-3,4,5 ,6-tetrahydropyran-2-yloxy)](4S,5S,2R,6R)-4-hydroxy-6-methyl(2H-3,4,5,6-tetrah ydropyran-2-yloxy)', '4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-(((2R,4S,5S,6R)-5-(((2S,4S,5S,6R)-5-(((2S,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one', '4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', '5beta,20(22)-Cardenolide-3beta,14-diol-3-(O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-[1-->4]-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-[1-->4]-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(HEXOPYRANOSYL-(1-4)-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-,(3BETA, 5BETA)-', '3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13', 'digitoxin', 'Digitoxin', '71-63-6']	764.434692	3.2473000000000014	negative	mcebio	pluskal_mce_1D2_K24_id
LWLCFWPPMNPMOI-UHFFFAOYSA-N	LWLCFWPPMNPMOI	CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21	CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21	2OH-BNPP1	['2OH-BNPP1', '833481-73-5', '2-[(4-Amino-1-(tert-butyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol', '2-((4-amino-1-(tert-butyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl)phenol', '2-({4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}methyl)phenol', '2-({4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl}methyl)phenol', '2-[(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol', 'SCHEMBL408505', '2OHBNPP1; 2OH BNPP1', 'BCP29885', 'EX-A3039', 's3522', 'AKOS021601648', 'CS-7877', 'AC-35710', 'MS-24270', 'PD102669', 'HY-102081', 'G14379', '2OH-BNPP1', '2OH-BNPP1', '833481-73-5']	297.15896	1.0790399999999998	both	mcebio	pluskal_mce_1D2_K24_id
XEYBRNLFEZDVAW-ARSRFYASSA-N	XEYBRNLFEZDVAW	CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	Prostaglandin E2	['Prostaglandin E2', 'Dinoprostone', 'PGE2', '363-24-6', 'Prostin E2', 'Prepidil', 'Cervidil', 'Minprostin E2', 'Propess', 'Minprositin E2', 'Dinoproston', 'Prostarmon E', '(15S)-Prostaglandin E2', 'Dinoprostonum', 'l-Prostaglandin E2', 'Cerviprost', 'Dinoprostona', 'Enzaprost E', 'PGE2alpha', 'l-PGE2', 'Prostaglandin E2alpha', '(5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', 'Cerviprime', 'Prostenone', 'U-12062', 'Dinoprostonum [INN-Latin]', 'Dinoprostona [INN-Spanish]', 'Dinoprostone Prostaglandin E2', '(E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid', 'NSC 165560', 'Prostaglandin E', 'U 12062', 'UNII-K7Q1JQR04M', 'EINECS 206-656-6', 'K7Q1JQR04M', 'NSC 196514', 'NSC-165560', 'NSC-196514', 'Prostaglandin E(2)', '[3H]PGE2', '(Z)-7-((1R,2R,3R)-3-Hydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl)hept-5-enoic acid', 'DTXSID4022947', 'CHEBI:15551', '[3H]prostaglandin E2', '7-(3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl)-5-heptenoic acid', 'l-7-(3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl)-5-heptenoic acid', '(-)-Prostaglandin E2', 'Prostaglandin E2 (GMP)', '(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate', 'CHEMBL548', '(5Z,13E)-(15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate', 'U-12,062', '5-Heptenoic acid, 7-(3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl)-', '5-Heptenoic acid, 7-(3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl)-, l-', 'Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11alpha,13E,15S)-', '(Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid', 'DTXCID002947', '(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', 'MFCD00077861', 'PGE2 alpha', '(Z)-7-[(1r,2r,3r)-3-Hydroxy-2-[(E,3s)-3-Hydroxyoct-1-Enyl]-5-Oxo-Cyclopentyl]hept-5-Enoic Acid', 'Prostglandin E2', 'Dinoprostone [USAN:USP:INN:BAN:JAN]', 'NCGC00092361-05', 'Prostaglandin E2.alpha.', 'Prostaglandin E2 alpha', 'Dinoprostonum (INN-Latin)', 'Dinoprostona (INN-Spanish)', 'Prosta-5,13-dien-1-oic acid, (5Z,11-alpha,13E,15S)-11,15-dihydroxy-9-oxo-', 'DINOPROSTONE (MART.)', 'DINOPROSTONE [MART.]', 'E2, Prostaglandin', 'DINOPROSTONE (USP-RS)', 'DINOPROSTONE [USP-RS]', 'alpha, PGE2', '9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid', 'E2alpha, Prostaglandin', 'DINOPROSTONE (EP MONOGRAPH)', 'DINOPROSTONE (USP IMPURITY)', 'DINOPROSTONE [EP MONOGRAPH]', 'DINOPROSTONE [USP IMPURITY]', 'alpha, Prostaglandin E2', 'E2 alpha, Prostaglandin', 'DINOPROSTONE (USP MONOGRAPH)', 'DINOPROSTONE [USP MONOGRAPH]', '7-[3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]-5-heptenoic acid', 'Prostarmon E2', 'C20H32O5', 'Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11.alpha.,13E,15S)-', 'Dinoprostone (USAN:USP:INN:BAN:JAN)', 'Cervidil (TN)', 'Prepidil (TN)', '(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid', '(Z)-7-((1R,2R,3R)-3-hydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic acid', 'CAS-363-24-6', 'ALPROSTADIL IMPURITY G (EP IMPURITY)', 'ALPROSTADIL IMPURITY G [EP IMPURITY]', 'U,062', 'Prostin E2 (TN)', 'PGE2-[3,3,4,4-d4]', 'SR-05000001459', 'Dinoprostone (JAN/USP/INN)', '(5Z,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', 'BML1-F07', 'PGE(2)', 'Prosta-5, (5Z,11.alpha.,13E,15S)-11,15-dihydroxy-9-oxo-', 'Prosta-5, 11,15-dihydroxy-9-oxo-, (5Z,11.alpha.,13E,15S)-', 'Prosta-5, 11,5-dihydroxy-9-oxo-, (5Z,11.alpha.,13E,15S)-', '[3H]dinoprostone', '5-Heptenoic acid, 7-[3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]-', 'Glandin-E2', 'prosta-glandin e2', 'NCGC00092361-06', '(E,2R,3R)-7-[3-hydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]-5-oxocyclopentyl]-5-heptenoic acid', '(E,Z)-(1R,2R,3R)-7-[3-hydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]-5-oxocyclopentyl]-5-heptenoic acid', 'Prestwick_793', '(5Z,11-alpha,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', '(5Z,13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate', '(5Z,13E)-(15S)-11,15-dihydroxy-9-oxoprosta-5,13-dienoate', '[3H]prostin E2', 'BMS-279654 & PGE2', 'Dinoprostone beta-Cyclodextrin Clathrate', '(5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic', 'DINOPROSTONE [INN]', 'DINOPROSTONE [JAN]', 'DINOPROSTONE [USAN]', '(+/-)-Prostaglandin E2', 'DINOPROSTONE [VANDF]', 'SCHEMBL25533', 'BSPBio_001490', 'DINOPROSTONE [WHO-DD]', 'Prostaglandin E2 (Cervidil)?', 'PROSTAGLANDIN E2 [MI]', 'GTPL1883', 'GTPL1916', '[3H]-PGE2', 'BDBM35847', 'DTXSID00859353', 'G02AD02', 'DINOPROSTONE [ORANGE BOOK]', 'HMS1361K12', 'HMS1791K12', 'HMS1989K12', 'HMS2089D17', 'HMS3268J12', 'HMS3402K12', 'HMS3413C20', 'HMS3648F07', 'HMS3677C20', 'AMY30102', 'EX-A1773', 'P2E', 'Tox21_111196', 'HB3460', 'LMFA03010003', 'NSC165560', 'NSC196514', 's3003', '(5Z,11.alpha.,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', '(5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid', 'AKOS015920228', 'Tox21_111196_1', 'AC-6098', 'CCG-208092', 'CCG-208256', 'CS-6932', 'DB00917', 'HY-101952G', 'IDI1_033960', 'SMP2_000056', 'NCGC00092361-01', 'NCGC00092361-02', 'NCGC00092361-03', 'NCGC00092361-04', 'AS-71847', 'Dinoprostone 100 microg/mL in Acetonitrile', 'HY-101952', 'CS-0626105', 'NS00009026', 'P1884', 'C00584', 'D00079', 'Prostaglandin E2, >=93% (HPLC), synthetic', 'A823207', 'EN300-22411484', 'Q416554', 'SR-01000946417', 'J-502620', 'SR-01000946417-1', 'SR-05000001459-1', 'SR-05000001459-3', 'SR-05000001459-4', 'BRD-K26521938-001-04-9', '05D31BD5-818B-4A92-8CFC-BEC19926A5B3', '2-AMINO-1-BENZO[1,3]DIOXOL-5-YL-ETHANONEHYDROCHLORIDE', 'Dinoprostone, European Pharmacopoeia (EP) Reference Standard', '(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoic acid', '(5Z,13E,15S)-11-alpha,15-dihydroxy-9-oxoprost-5,13-dienoate', 'Dinoprostone, United States Pharmacopeia (USP) Reference Standard', '(5Z,11I+/-,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid', '(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid', '(5Z,13E,15S)-11-alpha,15-dihydroxy-9-oxoprost-5,13-dienoic acid', '5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-oxo-rosta-5,13-dien-1-oic acid', 'Prostaglandin E2, synthetic, powder, BioReagent, suitable for cell culture', '(5Z,11alpha,12alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', '(5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-o xo-prosta-5,13-dien-1oic acid', 'Prostaglandin E2, gamma-irradiated, powder, BioXtra, suitable for cell culture', '22230-04-2', 'Dinoprostone; (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid; PGE2', 'Prostin', 'Glandin', 'Prostaglandin E2 (PGE2)', '(5Z,11?,13E,15S)-11,15-Dihydroxy-9-oxo-prosta-5,13-dien-1oic acid', 'Prostaglandin E2', 'Prostaglandin E2', '363-24-6']	352.224974	3.251100000000002	negative	mcebio	pluskal_mce_1D2_L1_id
TZBJGXHYKVUXJN-UHFFFAOYSA-N	TZBJGXHYKVUXJN	O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12	O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12	genistein	"['genistein', '446-72-0', 'Prunetol', ""4',5,7-Trihydroxyisoflavone"", 'Genisterin', 'Genisteol', 'Sophoricol', '5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one', ""5,7,4'-Trihydroxyisoflavone"", 'Bonistein', 'Genestein', 'Differenol A', 'NPI 031L', '5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-', 'C.I. 75610', 'SIPI 807-1', 'MFCD00016952', 'NSC 36586', 'CCRIS 7675', ""4',5, 7-Trihydroxyisoflavone"", 'NSC36586', 'EINECS 207-174-9', 'UNII-DH2M523P0H', 'NSC-36586', 'Genistein [USAN]', 'BRN 0263823', 'DH2M523P0H', 'NPI-031L', '5,7-Dihydroxy-3-(4-hydroxyphenyl)-4-benzopyrone', 'Genistein (Standard)', 'DTXSID5022308', ""ISOFLAVONE, 4',5,7-TRIHYDROXY-"", 'CHEBI:28088', 'HSDB 7475', 'BIO-300', 'SIPI-807-1', 'CHEMBL44', 'FW-635I-2', 'Bio 300', 'MLS000738127', 'DTXCID002308', 'GEN', '5-18-04-00594 (Beilstein Handbook Reference)', 'Genistein (USAN)', 'NCGC00015479-09', 'GENISTEIN (MART.)', 'GENISTEIN [MART.]', 'GENISTEIN (USP-RS)', 'GENISTEIN [USP-RS]', '5,7-dihydroxy-3-(4-hydroxyphenyl)-chromen-4-one', '690224-00-1', 'CAS-446-72-0', 'Lactoferrin-genistein', 'SR-01000075498', 'STO514', 'PTI G4660', 'PTI-G4660', 'SIPI-9764-I', '3kgt', '3kgu', 'Genistein, 8', 'Genistein,(S)', 'PTI-G 4660', 'Genistein (GEN)', 'TNP00151', 'Spectrum_000320', 'Tocris-1110', '1x7r', '2qa8', 'Genistein 85% HPLC', 'GENISTEIN [INN]', 'SpecPlus_000305', 'GENISTEIN [MI]', 'GENISTEIN [HSDB]', 'GENISTEIN [INCI]', 'Spectrum2_000638', 'Spectrum3_000678', 'Spectrum4_001543', 'Spectrum5_000106', 'Lopac-G-6649', ""4',7-Trihydroxyisoflavone"", 'MolMap_000022', 'UPCMLD-DP096', 'G 6649', 'GENISTEIN [WHO-DD]', 'Isoflavone,5,7-trihydroxy-', 'Lopac0_000520', 'Oprea1_224620', 'Oprea1_437815', 'SCHEMBL19166', 'BSPBio_002375', 'KBioGR_002006', 'KBioGR_002564', 'KBioSS_000800', 'KBioSS_002573', 'NPI031L', 'SPECTRUM210296', 'BIDD:ER0113', 'DivK1c_006401', 'Genistein, analytical standard', 'TEMPO HOT FLASH RELIEF', 'SPBio_000636', ""4',5,7-trihydroxy-Isoflavone"", 'GTPL2826', 'MEGxp0_000568', '4,5,7-Trihydroxy Iso-Flavone', 'UPCMLD-DP096:001', 'ACon1_001065', 'BDBM19459', 'C.I. 75610(ChemID)', 'cid_5280961', 'KBio1_001345', 'KBio2_000800', 'KBio2_002564', 'KBio2_003368', 'KBio2_005132', 'KBio2_005936', 'KBio2_007700', 'KBio3_001595', 'KBio3_003042', 'CHEBI: 28088', 'cMAP_000086', 'Bio1_000445', 'Bio1_000934', 'Bio1_001423', 'HMS2271K09', 'HMS3261H21', 'HMS3267K14', 'HMS3412I13', 'HMS3428M01', 'HMS3649B22', 'HMS3654D17', 'HMS3676I13', 'HMS3742I07', 'AMY25676', 'BCP07581', 'Tox21_110161', 'Tox21_201428', 'Tox21_300585', 'Tox21_500520', 'AC-472', 'CCG-38551', 'HB2775', 'HY-14596R', 'LMPK12050218', 's1342', 'WHO 11073', 'AKOS001590147', 'Tox21_110161_1', 'CS-1534', 'DB01645', 'KS-5128', 'LP00520', 'SB17235', 'SDCCGSBI-0050503.P003', 'SMP1_000133', ""Genistein; 4',5,7-Trihydroxyisoflavone"", 'NCGC00015479-01', 'NCGC00015479-02', 'NCGC00015479-04', 'NCGC00015479-05', 'NCGC00015479-06', 'NCGC00015479-07', 'NCGC00015479-08', 'NCGC00015479-10', 'NCGC00015479-11', 'NCGC00015479-12', 'NCGC00015479-13', 'NCGC00015479-14', 'NCGC00015479-15', 'NCGC00015479-16', 'NCGC00015479-17', 'NCGC00015479-18', 'NCGC00015479-19', 'NCGC00015479-20', 'NCGC00015479-38', 'NCGC00025005-01', 'NCGC00025005-02', 'NCGC00025005-03', 'NCGC00025005-04', 'NCGC00025005-05', 'NCGC00025005-06', 'NCGC00025005-07', 'NCGC00169711-01', 'NCGC00169711-02', 'NCGC00254275-01', 'NCGC00258979-01', 'NCGC00261205-01', '1ST40142', 'HY-14596', 'NCI60_003369', 'SMR000112580', 'SY050124', 'CS-0694819', 'EU-0100520', 'FT-0603395', 'FT-0668961', 'FT-0668962', 'G0272', 'GENISTEIN (CONSTITUENT OF RED CLOVER)', 'NS00009870', 'SW203763-2', 'C06563', 'D11680', 'EN300-210743', 'G-2535', 'Genistein, synthetic, >=98% (HPLC), powder', 'K00046', 'US8552057, 2', 'AB00052696_09', 'AB00052696_12', 'A826657', 'GENISTEIN (CONSTITUENT OF SOY ISOFLAVONES)', 'Q415957', 'GENISTEIN (CONSTITUENT OF RED CLOVER) [DSC]', 'Genistein, primary pharmaceutical reference standard', 'Q-100484', 'SR-01000075498-1', 'SR-01000075498-3', 'SR-01000075498-6', '3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one', 'BRD-K43797669-001-02-3', 'BRD-K43797669-001-03-1', 'BRD-K43797669-001-10-6', 'Genistein, from Glycine max (soybean), ~98% (HPLC)', 'SR-01000075498-10', '5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one', 'F0001-2388', 'GENISTEIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]', '4H-1-Benzopyran-4-one,7-dihydroxy-3-(4-hydroxyphenyl)-', '5,7-Dihydroxy-3-(4-hydroxyphenyl)-4 H-1-benzopyran-4-one', 'Genistein, United States Pharmacopeia (USP) Reference Standard', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-(ChemID)', 'Genistein, Pharmaceutical Secondary Standard; Certified Reference Material', 'Genistein (flavonoid)', '4,5,7-Trihydroxyisoflavone', 'ACT05962', 'ALBB-015886', 'BBL010484', 'STK801619', 'genistein', 'Genistein', '446-72-0']"	270.052823	1.28102	both	mcebio	pluskal_mce_1D2_L1_id
VFNPUAOAEFMXQI-GASCZTMLSA-N	VFNPUAOAEFMXQI	CC1CN(c2ncc(Cl)c(Nc3cc4c(cc3)n(C)c(=O)n4CCC(C)(C)O)n2)CC(C)C1(F)F	C[C@@H]1CN(c2ncc(Cl)c(Nc3cc4c(cc3)n(C)c(=O)n4CCC(C)(C)O)n2)C[C@H](C)C1(F)F	CCT369260	['CCT369260', 'CHEMBL4445645', '2253878-44-1', '2647503-57-7', '5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one', '5-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one', 'Rel-5-((5-chloro-2-((3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl)amino)-3-(3-hydroxy-3-methylbutyl)-1-methyl-1,3-dihydro-2H-benzo[d]imidazol-2-one', 'BCL6-IN-3', 'SCHEMBL20569749', 'VFNPUAOAEFMXQI-GASCZTMLSA-N', 'BDBM50511632', 'AKOS040732558', 'AT35544', 'MS-29452', 'HY-129188', 'CS-0103882', '5-((5-Chloro-2-((3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl)amino)-3-(3-hydroxy-3-methylbutyl)-1-methyl-1,3-dihydro-2H-benzo[d]imidazol-2-one', '5-((5-chloro-2-((3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl)amino)-3-(3-hydroxy-3-methylbutyl)-1-methyl-1H-benzo[d]imidazol-2(3H)-one', 'NQZ', 'CCT369260', 'CCT369260', None]	508.216508	3.745140000000003	both	mcebio	pluskal_mce_1D2_L1_id
LBQIJVLKGVZRIW-ZDUSSCGKSA-N	LBQIJVLKGVZRIW	CC1(C)C=Cc2c(ccc3c2OCC(c2c(O)cc(O)cc2)C3)O1	CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2c(O)cc(O)cc2)C3)O1	Glabridin	"['Glabridin', '59870-68-7', 'UNII-HOC5567T41', 'CHEBI:5369', 'HOC5567T41', '4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol', ""4-(3,4-Dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-1,3-benzenediol"", 'DTXSID00208589', 'MFCD03427694', ""1,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-, (R)-"", '(R)-4-(8,8-dimethyl-2,3,4,8-tetrahydropyrano[2,3-f]chromen-3-yl)benzene-1,3-diol', '(R)-Glabridin', '(R)-4-(8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl)benzene-1,3-diol', ""4-[(3R)-3,4-Dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-1,3-benzenediol"", '4-[(3R)-8,8-DIMETHYL-2H,3H,4H,8H-PYRANO[2,3-F]CHROMEN-3-YL]BENZENE-1,3-DIOL', '4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol', ""1,3-Benzenediol,4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl)-,(R)-"", ""(R)-4-(3,4-Dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-1,3-benzenediol"", ""(R)-4-(3,4-Dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl)-1,3-benzenediol"", ""1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-8,8-DIMETHYL-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-3-YL)-"", ""1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-"", ""4-((3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)benzene-1,3-diol"", ""4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]benzene-1,3-diol"", 'GLABRIDIN [INCI]', 'GLABRIDIN [WHO-DD]', 'MLS000697609', 'BIDD:ER0172', 'Glabridin, analytical standard', 'SCHEMBL114869', 'AMY381', 'CHEMBL480477', 'DTXCID00131080', 'LBQIJVLKGVZRIW-ZDUSSCGKSA-N', 'HMS2271G14', 'HMS3885M04', 'HY-N0393', 'BDBM50441626', 'LMPK12080012', 's3786', 'STL566095', 'AKOS015903270', 'Glabridin, >=98% (HPLC), powder', 'CCG-223443', 'NCGC00247524-01', '1ST40257', 'AC-31452', 'AS-74264', 'SMR000470944', 'CS-0008929', 'NS00034259', 'A913838', 'Q-100692', 'Q2386110', '4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen- 3-yl]benzene-1,3-diol', ""1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-; 1,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl)-, (R)-; 2H,8H-Benzo[1,2-b:3,4-b']dipyran, 1,3-benzenediol deriv.; 4-[(3R)-3,4-Dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-1,3-benzenediol; Glabridin"", ""1,3-Benzenediol,4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-,(R); 4-(3,4-Dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-1,3-benzenediol"", ""4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:4,3-b']dipyran-3-yl)-benzene-1,3-diol"", 'GlaBioidin', 'LS-176045', 'KB-289522', '4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]benzene-1,3-diol', 'Glabridin', 'Glabridin', '59870-68-7']"	324.136159	1.98693	negative	mcebio	pluskal_mce_1D2_L1_id
KKZJGLLVHKMTCM-UHFFFAOYSA-N	KKZJGLLVHKMTCM	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12	mitoxantrone	['mitoxantrone', '65271-80-9', 'Mitozantrone', 'Mitoxanthrone', 'Mitoxantron', 'DHAQ', 'Mitoxantrona', 'Mitoxantronum', 'Misostol', 'Mitoxantrone [INN]', 'Mitoxantronum [INN-Latin]', 'Mitoxantrona [INN-Spanish]', 'CCRIS 7604', 'NSC 279836', 'NSC-279836', 'UNII-BZ114NVM5P', 'DHAD', 'BZ114NVM5P', 'NSC279836', '1,4-Bis(2-(2-hydroxyethylamino)ethyl)amino)-5,8-dihydroxyanthraquinone', '1,4-Dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione', 'BRN 2795126', 'Mitoxantrone (INN)', 'Mitoxantrone free base', 'CHEBI:50729', '5,8-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-1,4-dihydroxyanthraquinone', '1,4-Dihydroxy-5,8-bis(2-((2-hydroxyethyl)amino)ethylamino)-9,10-anthracenedione', '1,4-Dihydroxy-5,8-bis(5-hydroxy-3-azapentylamino)anthrachinon', '1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione', '1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-', 'MLS002703044', 'DTXSID4046947', '65271-80-9 (free base)', 'MFCD00242942', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione', 'ANTHRAQUINONE, 5,8-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-1,4-DIHYDROXY-', '1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione', 'NSC299195', 'NSC301739', 'MITOXANTRONE (IARC)', 'MITOXANTRONE [IARC]', 'Mitoxantronum (INN-Latin)', 'Mitoxantrona (INN-Spanish)', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione', 'MIX', 'MLS001333711', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-', 'Misostol (TN)', 'NCGC00015693-02', 'Mitoxantrone (free base)', 'SMR000058480', 'Mitoxantrone [INN:BAN]', 'CAS-70476-82-3', 'DHAQ (*Diacetate salt*)', 'SR-01000076001', 'Mitoxantrone base', '2fum', '1,4-DIHYDROXY-5,8-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-9,10-ANTHRACENEDIONE', '1,4-dihydroxy-5,8-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthracene-9,10-dione', 'Immunex (Salt/Mix)', 'dihydroxyanthracenedione', 'Spectrum_001655', 'CHEMBL58', 'Prestwick0_000385', 'Prestwick1_000385', 'Prestwick2_000385', 'Prestwick3_000385', 'Spectrum2_000908', 'Spectrum3_001590', 'Spectrum4_000866', 'Spectrum5_001205', 'Lopac-M-6545', 'MITOXANTRONE [MI]', 'cid_4212', 'Neuro_000153', 'SCHEMBL3000', 'MITOXANTRONE [VANDF]', 'BIDD:PXR0181', 'Lopac0_000779', 'BSPBio_000569', 'BSPBio_003160', 'KBioGR_001531', 'KBioSS_002135', 'DivK1c_000516', 'MITOXANTRONE [WHO-DD]', 'SPBio_000756', 'SPBio_002490', 'BPBio1_000627', 'GTPL7242', 'DTXCID2026947', 'BDBM67690', 'cid_5458171', 'KBio1_000516', 'KBio2_002135', 'KBio2_004703', 'KBio2_007271', 'KBio3_002660', 'L01DB07', 'NINDS_000516', 'HMS2090D05', 'HMS3655E20', 'KUC108634N', 'BCP02861', 'CCG-36371', 's1889', 'Mitoxantrone hydrochloride (Salt/Mix)', 'AKOS005564036', 'BCP9000931', 'DB01204', 'KSC-19-204', 'SDCCGSBI-0050757.P004', 'IDI1_000516', 'SMP2_000179', 'NCGC00015693-01', 'NCGC00015693-03', 'NCGC00015693-04', 'NCGC00015693-05', 'NCGC00015693-06', 'NCGC00015693-08', 'NCGC00015693-13', 'NCGC00015693-23', 'NCGC00162251-01', 'AS-35321', 'HY-13502', 'MITOXANTRONE, Mitoxantrone Hydrochloride, Mitoxantrone dihydrochloride, MITOXANTHRONE HYDROCHLORIDE', 'NCI60_002276', 'NCI60_002535', 'SMR001549953', 'SY226320', 'SBI-0050757.P003', 'AB00053716', 'M3133', 'NS00008439', 'SW196745-6', 'VU0244399-2', 'D08224', 'EN300-117257', 'AB00053716-18', 'AB00053716-19', 'AB00053716-22', 'AB00053716_23', 'AB00053716_24', 'Q239426', 'SR-01000076001-7', 'BRD-K21680192-001-01-5', 'BRD-K21680192-001-11-4', 'BRD-K21680192-300-05-2', 'BRD-K21680192-300-07-8', 'BRD-K21680192-300-09-4', 'BRD-K21680192-300-10-2', 'BRD-K21680192-300-12-8', '1,4-bis[2-(2-hydroxyethylamino)-ethylamino]-5,8-dihydroxyanthraquinone', '1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-dihydroxyanthraquinone', '1,4-dihydroxy-5,8-bis[[2-(2-hydroxyethylamino)ethyl]amino]anthraquinone', '9, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl] amino]-', '1,3-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9, 10-anthracenedione', '1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9, 10-anthroquinone', '1,4-Dihydroxy-5,8-bis-[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthraquinone', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;hydrochloride', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride', '1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;hydrochloride', 'MITOXANTRONE; 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE', 'Novantrone', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthra-9,10-quinone', 'STK631833', 'FT-0630752', 'FT-0672423', '1,4-Bis[[2-[(2-hydroxyethyl)amino]ethyl]imino]-1,4-dihydroanthracene-5,8,9,10-tetrol', 'mitoxantrone', 'Mitoxantrone', '65271-80-9']	444.200885	-2.044079999999996	missing	mcebio	pluskal_mce_1D2_L1_id
UCDVIBNDYLUWFP-MJTHGBBVSA-N	UCDVIBNDYLUWFP	C=C1C(=O)C23C(O)CC4C(C)(C)C(=O)CCC4(C)C2CCC1C3O	C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O	Glaucocalyxin A	['Glaucocalyxin A', '79498-31-0', '(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione', 'Wangzaozin B', 'Leukamenin F', 'CHEMBL549359', 'HY-N2112', 'BDBM50552053', 'AKOS037514678', 'AC-34443', 'MS-25010', 'CS-0018634', '7alpha,14beta-dihydroxy-ent-kaur-16-ene-3,5-dione', 'Glucocalyxin A', 'Glaucocalyxin A', 'Glaucocalyxin A', '79498-31-0']	332.198759	2.275000000000001	missing	mcebio	pluskal_mce_1D2_L1_id
LLPBUXODFQZPFH-UHFFFAOYSA-N	LLPBUXODFQZPFH	CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc21	CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc21	39674-97-0	['39674-97-0', '4-Hydroxy-3,3-dimethyl-2H-benzo[g]indole-2,5(3H)-dione', 'BVT948', 'BVT 948', 'TCMDC-124224', 'BVT-948', 'BVT.948', 'CHEMBL580421', 'C14H11NO3', '4-Hydroxy-3,3-dimethyl-2H-benz[g]indole-2,5(3H)-dione', '3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione', 'NCGC00025361-01', 'Tocris-2176', 'SCHEMBL2406107', 'DTXSID90424993', 'BAQXWJQSUXZVIP-UHFFFAOYSA-N', 'HMS3268P07', 'HMS3413K05', 'HMS3677K05', 'BVT-948?', 'BDBM50075099', 'HB0150', 'MFCD00616487', 'AKOS024456972', 'NCGC00025361-02', 'AC-36977', 'BS-52284', 'BVT.948, >=98% (HPLC), solid', 'HY-100625', 'CS-0019823', 'E77219', 'SR-01000597537', 'SR-01000597537-1', '39674-97-0', 'BVT948', '39674-97-0']	241.073893	1.20968	both	mcebio	pluskal_mce_1D2_L1_id
NFLGAXVYCFJBMK-BDAKNGLRSA-N	NFLGAXVYCFJBMK	CC1CCC(C(C)C)C(=O)C1	CC(C)[C@@H]1CC[C@@H](C)CC1=O	(-)-Menthone	['(-)-Menthone', 'MENTHONE', '14073-97-3', 'l-MENTHONE', '(2S,5R)-2-isopropyl-5-methylcyclohexanone', 'trans-Menthone', 'p-Menthone', '89-80-5', 'Neomenthone', 'Menthone racemic', 'Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S,5R)-', 'L-Menthan-3-one', 'DL-Menthone', 'trans-Menthan-3-one', 'trans-p-Menthan-3-one', '(1R,4S)-(-)-p-Menthan-3-one', 'p-Menthan-3-one, trans-', 'FEMA No. 2667', '(-)-(2S,5R)-Menthone', '(1R,4S)-p-menthan-3-one', '(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanone', '(2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanone', '(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one', '(2S-trans)-5-methyl-2-(1-methylethyl)cyclohexanone', 'Cyclohexanone, 5-methyl-2-(1-methylethyl)-, trans-', '(-)-(1R,4S)-menthone', '(2S,5R)-5-METHYL-2-(1-METHYLETHYL)-CYCLOHEXANONE', 'DTXSID3044384', 'CHEBI:15410', '(-)-5-Methyl-2-(1-methylethyl)cyclohexanone', '5F709W4OG4', '(2S,5R)-5-Methyl-2-(Propan-2-Yl)Cyclohexan-1-One', 'Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S-trans)-', 'Menthone (natural)', 'DTXCID1024384', 'p-Menthan-3-one racemic', '(dl)-Menthone', '5-Methyl-2-(1-methylethyl)cyclohexanone', 'CAS-14073-97-3', 'CCRIS 5747', 'HSDB 1268', 'p-Menthan-3-one, dl-', 'EINECS 201-941-1', 'EINECS 214-049-2', 'UNII-9NH5J4V8FN', 'menthon', 'UNII-5F709W4OG4', 'AI3-11106', 'Menthone G', 'MFCD00062998', 'trans-p-menthone', '1-menthone', '(-)menthone', '5-Methyl-2-(1-methylethyl)cyclohexanone, trans-', 'NCGC00095606-01', 'Cyclohexan-1-one, 2-isopropyl-5-methyl-, racemic', 'EINECS 237-926-1', 'Menthan-3-one, trans', 'Spectrum_001299', 'rel-(2R,5S)-2-isopropyl-5-methylcyclohexanone', '(-)-Menthone,(S)', 'MENTHONE [FHFI]', 'SpecPlus_000437', 'MENTHONE, L-', 'L-MENTHONE [MI]', 'Spectrum2_000691', 'Spectrum3_001272', 'Spectrum4_001648', 'Spectrum5_000495', '(2S,5R)-2-isopropyl-5-methyl-cyclohexanone', 'bmse000375', '(-)-Menthone, 90%', 'EC 237-926-1', '9NH5J4V8FN', 'SCHEMBL21709', 'BSPBio_002864', 'KBioGR_002115', 'KBioSS_001779', 'MENTHONE, (-)-', 'SPECTRUM300564', 'DivK1c_006533', 'SPBio_000841', '(1S)-trans-p-menthan-3-one', '(-)-MENTHONE [FCC]', 'CHEMBL276311', 'DTXSID2044478', 'KBio1_001477', 'KBio2_001779', 'KBio2_004347', 'KBio2_006915', 'KBio3_002364', 'Cyclohexanone, 5-methyl-2-(1-methylethyl)-, trans-(+/-)-', '(-)-Menthone, analytical standard', 'HY-N7916', 'Tox21_111510', 'Tox21_302153', 'CCG-38562', 'MFCD00136033', 'AKOS006343213', 'Tox21_111510_1', 'LMPR0102090004', 'SDCCGMLS-0066582.P001', '2-Isopropyl-5-methylcyclohexanone, trans', 'NCGC00095606-02', 'NCGC00178425-01', 'NCGC00255957-01', '1ST40039', 'AS-17440', '(2S,5R)2-isopropyl-5-methylcyclohexanone', 'CS-0138798', '1-METHYL-4-ISOPROPYLCYCLOHEXAN-3-ONE', 'C00843', 'EN300-383879', 'G66775', '(-)-Menthone (contains up to 15% D-Menthone)', '(2S,5R)-2-Isopropyl-5-methylcyclohexan-1-one', '(2S, 5R)-trans-2-isopropyl-5-methylcyclohexanone', 'Q424902', 'SR-05000002387', '5-Methyl-2-(1-methylethyl)-(2S,5R)-Cyclohexanone', 'pound  inverted exclamation markA pound(c)-Menthone', 'SR-05000002387-1', 'W-108194', '5-Methyl-2-(1-methylethyl)-(2S-trans)-Cyclohexanone', '(-)-Menthone, primary pharmaceutical reference standard', 'rel-(2S,5R)-5-methyl-2-(1-methylethyl)-cyclohexanone', 'Z1201619246', 'Cyclohexanone, 5-methyl-2-(1-methylethyl)-, trans-(.+/-.)-', '1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s', 'InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s', 'l-p-Menthan-3-one', 'MFCD00001634', '10458-14-7', '(-)-Menthone', 'Menthone', '10458-14-7']	154.135765	2.6477000000000013	missing	mcebio	pluskal_mce_1D2_L1_id
INJOMKTZOLKMBF-UHFFFAOYSA-N	INJOMKTZOLKMBF	NC(N)=NC(=O)Cc1c(Cl)cccc1Cl	NC(N)=NC(=O)Cc1c(Cl)cccc1Cl	GUANFACINE	['GUANFACINE', '29110-47-2', 'Estulic', 'Guanfacinum [INN-Latin]', 'Guanfacina [INN-Spanish]', 'Guanfacinum', 'Guanfacina', 'N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide', 'Benzeneacetamide, N-(aminoiminomethyl)-2,6-dichloro-', 'N-amidino-2-(2,6-dichlorophenyl)acetamide', 'N-carbamimidoyl-2-(2,6-dichlorophenyl)acetamide', 'UNII-30OMY4G3MK', 'EINECS 249-442-8', '30OMY4G3MK', 'NSC-759121', 'CHEBI:5558', 'DTXSID9046944', 'Guanfacine (INN)', 'NSC 759121', 'GUANFACINE [INN]', 'Guanfacinum (INN-Latin)', 'Guanfacina (INN-Spanish)', 'Guanfacine [INN:BAN]', 'NCGC00015469-05', 'CAS-29110-48-3', 'Estulic (TN)', 'Tenex (Salt/Mix)', 'Estulic (Salt/Mix)', 'Tocris-1030', 'GUANFACINE [MI]', 'Prestwick0_000339', 'Prestwick1_000339', 'Prestwick2_000339', 'Prestwick3_000339', 'Lopac-G-1043', 'GUANFACINE [VANDF]', 'CHEMBL862', 'GUANFACINE [WHO-DD]', 'LON 798 (Salt/Mix)', 'Lopac0_000519', 'SCHEMBL35094', 'BSPBio_000377', 'GTPL522', 'RASPBERRYKETONEGLUCOSIDE', 'SPBio_002298', 'BPBio1_000415', 'DTXCID7026944', 'BDBM81984', 'C02AC02', 'BCP09647', 'NSC_3519', 'Guanfacine hydrochloride (Salt/Mix)', 'HY-17416A', '(2,6-dichlorophenylacetyl)-guanidine', '[(2,6-dichlorophenyl)acetyl]guanidine', 'AKOS030255657', 'AKOS030526130', 'CCG-204609', 'DB01018', 'SDCCGSBI-0050502.P002', 'MRF-0000019', 'NCGC00015469-01', 'NCGC00015469-02', 'NCGC00015469-03', 'NCGC00015469-04', 'NCGC00015469-06', 'NCGC00015469-07', 'NCGC00024950-01', 'NCGC00024950-02', 'NCGC00024950-03', 'CAS_29110-47-2', 'NS00008810', 'C07037', 'D08031', 'EN300-243924', 'G67596', 'AB01563079_01', 'A902647', 'A918619', 'L000286', 'L013430', 'J-017394', 'Q5613599', 'BRD-K32830106-003-03-0', 'BRD-K32830106-003-11-3', 'N-(Diaminomethyliden)-2-(2,6-dichlorophenyl)acetamid', '[(2,6-Dichlorophenyl)acetyl]guanidine hydrochloride;Guanfacine HCl', 'SPD 503', 'FT-0669067', 'FT-0669068', '29110-48-3', 'Guanfacine (hydrochloride)', 'guanfacine hydrochloride', 'GUANFACINE HCL', 'Tenex', 'Intuniv', 'N-Carbamimidoyl-2-(2,6-dichlorophenyl)acetamide hydrochloride', '29520-14-7', 'BS 100-141', 'N-(Aminoiminomethyl)-2,6-dichlorobenzeneacetamide hydrochloride', 'SPD503', 'N-Amidino-2-(2,6-dichlorophenyl)acetamide hydrochloride', 'N-Amidino-2-(2,6-dichlorophenyl)acetamide monohydrochloride', 'Guafacine hydrochloride', 'BS-100-141', 'Benzeneacetamide, N-(aminoiminomethyl)-2,6-dichloro-, monohydrochloride', 'MLS000069745', 'PML56A160O', 'DTXSID2045157', 'N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide hydrochloride', 'SMR000058453', '29110-48-3 (HCl)', 'DTXCID0025157', 'Connexyn', 'LON 798', 'N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride', 'Benzeneacetamide,N-(aminoiminomethyl)-2,6-dichloro-, hydrochloride (1:?)', 'GUANFACINEHCL', 'Tenex (TN)', 'GuanfacineHydrochloride', 'SR-01000075893', 'EINECS 249-443-3', 'UNII-PML56A160O', 'N-(Aminoiminomethyl)-2,6-dichlorophenylacetamide monohydrochloride', 'SPD-503', 'Prestwick_740', 'Guanfacine hydrochloride (JAN/USP)', 'Intuniv (TN)', 'MFCD00798230', 'Guanfacine hydrochloride [USAN:USP:JAN]', 'Opera_ID_1928', 'Benzeneacetamide, N-(aminoiminomethyl)-2,6-dichloro-, hydrochloride (1:1)', 'G 1043', 'SCHEMBL41681', 'MLS001077329', 'MLS002222252', '[(2,6-Dichlorophenyl)acetyl]guanidine Hydrochloride', 'CHEBI:5559', 'CHEMBL1200494', 'SCHEMBL15603414', 'HMS1569C19', 'HMS3747E15', 'Pharmakon1600-01505435', 'BCP21710', 'N-(aminoiminomethyl)-2,6-dichloro-benzeneacetamide hydrochloride', 'Tox21_110159', 'Tox21_500519', 'GUANFACINE HYDROCHLORIDE [MI]', 'NSC759121', 's4693', 'GUANFACINE HYDROCHLORIDE [JAN]', 'AKOS015966858', 'AKOS030242245', 'Tox21_110159_1', 'CCG-213439', 'CCG-220339', 'CS-1254', 'GUANFACINE HYDROCHLORIDE [USAN]', 'LP00519', 'GUANFACINE HYDROCHLORIDE [MART.]', 'GUANFACINE HYDROCHLORIDE [VANDF]', 'GUANFACINE HYDROCHLORIDE [USP-RS]', 'GUANFACINE HYDROCHLORIDE [WHO-DD]', 'NCGC00015469-09', 'NCGC00093914-01', 'NCGC00093914-02', 'NCGC00180965-01', 'NCGC00261204-01', 'AS-12253', 'HY-17416', 'Guanfacine hydrochloride, >=98% (HPLC)', 'BS100-141', 'DB-047525', 'EU-0100519', 'FT-0630546', 'FT-0698181', 'G0414', 'GUANFACINE HYDROCHLORIDE [ORANGE BOOK]', 'D00606', 'EN300-226382', 'GUANFACINE HYDROCHLORIDE [USP MONOGRAPH]', 'T72238', 'A826918', 'J-017395', 'S-877503', 'SR-01000075893-1', 'SR-01000075893-3', 'SR-01000075893-6', 'Q27286641', 'Z2696918787', 'N-Carbamimidoyl-2-(2,6-dichlorophenyl)-acetamide hydrochloride', 'Guanfacine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Guanfacine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'N-[bis(azanyl)methylidene]-2-[2,6-bis(chloranyl)phenyl]ethanamide hydrochloride', 'GUANFACINE', 'Guanfacine (hydrochloride)', '29110-48-3']	245.012267	1.28119	positive	mcebio	pluskal_mce_1D2_L1_id
MGCWUIJMQAZRNY-SJYYQWPBSA-N	MGCWUIJMQAZRNY	CC(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)O	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O	RETF	['RETF', 'AKOS024457828', 'AKOS040745328', 'RETF-4NA (TFA)', 'MS-31538', 'RETF', 'RETF-4NA (TFA)', None]	713.313289	-1.7816299999999878	both	mcebio	pluskal_mce_1D2_L1_id
MFEIZMHODFOWAT-UHFFFAOYSA-N	MFEIZMHODFOWAT	Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2	Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2	488097-06-9	['488097-06-9', 'VU 0650991', 'GLP-1R Antagonist 1', '7-(4-chlorophenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione', 'MLS000581848', 'CHEMBL1341270', 'SMR000200452', '7-(4-chlorophenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione', '7-(4-chlorophenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione', '7-(4-Chlorophenyl)-5,8-dihydro-1,3-dimethyl-5,5-bis(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione', 'SCHEMBL21122118', 'BDBM41614', 'cid_1941609', 'MFEIZMHODFOWAT-UHFFFAOYSA-N', 'HMS2467B19', 'BDBM50230576', 'STK771420', 'AKOS001747080', 'AC-31473', 'BV168185', 'MS-27925', 'HY-101116', 'VU0650991', 'CS-0020879', 'G13193', 'EN300-7502307', 'SR-01000283224', 'SR-01000283224-1', '7-(4-Chlorophenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-5,6-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione', '7-(4-chlorophenyl)-1,3-dimethyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-quinone', 'C16H11ClF6N4O2', 'J3.654.413I', '1,3-Dimethyl-5,5-bis(trifluoromethyl)-7-(4-chlorophenyl)-1,2,3,4,5,8-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione', '488097-06-9', 'GLP-1R Antagonist 1', '488097-06-9']	440.047473	4.239350000000002	negative	mcebio	pluskal_mce_1D2_L2_id
AAKJLRGGTJKAMG-UHFFFAOYSA-N	AAKJLRGGTJKAMG	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1	Erlotinib	['Erlotinib', '183321-74-6', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine', 'Tarceva', 'Erlotinib free base', 'OSI-774', '4-[(3-Ethynylphenyl)amino]-6,7-bis(2-methoxyethoxy)quinazoline', '4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-', 'erlotinibum', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine', 'UNII-J4T82NDH7E', 'J4T82NDH7E', 'CP358774', 'DTXSID8046454', 'Erlotinib, Free Base', 'HSDB 8082', 'OSI 744', 'CHEBI:114785', 'CP-358,774', '183321-74-6 (free base)', 'NSC 718781', 'CHEMBL553', 'RG-1415', '[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE', 'DTXCID6026454', 'CP-35877401', 'R 1415', 'R-1415', 'MFCD02089651', 'NCGC00164574-01', '[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine', 'Erlotinib(Tarceva)', 'OSI-744', '1429636-49-6', 'CAS-183321-74-6', 'Erlotinib [INN:BAN]', 'SR-05000001460', 'Erotinib', '(6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl)-(3-ethynylphenyl)amine', '(6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl)-(3-ethynyl-phenyl)-amine', 'nchembio866-comp3', 'Kinome_3317', 'n-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine monohydrochloride', 'ERLOTINIB [MI]', 'ERLOTINIB [VANDF]', 'ERLOTINIB [WHO-DD]', 'SCHEMBL8413', 'ERLOTINIB [EMA EPAR]', 'BDBM5446', 'cid_176870', 'GTPL4920', 'L01XE03', 'AAKJLRGGTJKAMG-UHFFFAOYSA-N', 'HMS2089F05', 'HMS3244M19', 'HMS3244M20', 'HMS3244N19', 'HMS3295A19', 'HMS3713C22', 'HMS3745M05', 'Tox21_112202', 'AC-399', 'NSC800097', 's7786', 'AKOS000282911', 'Tox21_112202_1', 'CCG-220420', 'CS-0620', 'DB00530', 'NSC-800097', 'Ro-508231', 'SB16916', 'NCGC00164574-03', 'NCGC00164574-05', 'NCGC00164574-06', 'NCGC00164574-14', 'NCGC00164574-25', 'AS-35132', 'BCB03_000783', 'BE164419', 'HY-50896', 'SY028059', 'AM20090621', 'NS00006169', 'R1415', 'EN300-708808', 'K00241', 'AB01273955-01', 'AB01273955-02', 'AB01273955-03', 'Q418369', 'SR-05000001460-1', 'SR-05000001460-2', 'SR-05000001460-3', 'SR-05000001460-6', 'BRD-K70401845-003-04-7', 'Z2588038919', 'NSC718781', 'STK623143', 'FT-0651539', '183319-69-9', 'Erlotinib (Hydrochloride)', 'Erlotinib hydrochloride', 'erlotinib HCl', 'N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride', 'OSI 774', 'CP-358774', 'CP 358774', 'Erlotinib 13C6 HCl', 'erlotinib, hydrochloride salt', 'C22H24ClN3O4', 'Tarceva (Erlotinib Hydrochloride)', 'CP-358,774-01', 'DA87705X9K', '6,7-bis(2-methoxyethoxy)-4-(3-ethynylanilino)quinazoline hydrochloride', 'N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride', 'CP-358', '4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-, hydrochloride (1:1)', 'NSC-718781', '6,7-bis(2-methoxyethoxy)-4-(3-ethynylanilino)quinazoline hcl', '183319-69-9 (HCl)', '4-(m-Ethynylanilino)-6,7-bis(2-methoxyethoxy)quinazoline monohydrochloride', 'CP-358774-01', '4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-, monohydrochloride', '1210610-07-3', '[6,7-BIS-(2-METHOXY-ETHOXY)-QUINAZOLIN-4-YL]-(3-ETHYNYL-PHENYL)-AMINE HYDROCHLORIDE', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine Monohydrochloride.', 'CHEBI:53509', 'SMR002529980', 'Erlotinib hydrochloride [USAN]', '183319-69-9 pound not183321-74-6', 'Erlotinib HCl (OSI-744)', 'UNII-DA87705X9K', 'Erlotinib, HCl', 'erlotinib hcl salt', 'Erlotinib hydrochloride [USAN:INN]', 'Tarceva (OSI)', 'tarceva hydrochloride', 'MFCD07781272', 'erlotonib hydrochloride', 'Erlotinib hydrochlroide', 'Erlotinib(OSI-744)', 'MLS003899192', 'MLS004774139', 'CHEMBL1079742', 'NSC 718781) HCl', 'DTXSID10171412', 'EX-A064', 'Erlotinib Hydrochloride (Tarceva)', 'BCPP000238', 'BCP02600', 'ERLOTINIB HYDROCHLORIDE [MI]', 'AC-400', 'ERLOTINIB HYDROCHLORIDE [JAN]', 's1023', 'AKOS015849087', 'BCP9000658', 'CCG-269002', 'CS-0123', 'ERLOTINIB HYDROCHLORIDE [MART.]', 'KS-1202', 'PB30965', 'SB16917', 'ERLOTINIB HYDROCHLORIDE [USP-RS]', 'ERLOTINIB HYDROCHLORIDE [WHO-DD]', 'Ro-50-8231', 'BE164421', 'BP-30224', 'HY-12008', '(CP358774', 'DB-011534', 'AM20090622', 'ERLOTINIB HYDROCHLORIDE [ORANGE BOOK]', 'FT-0651479', 'EC-000.2313', 'E-4007', 'EN300-123054', 'Q27124083', 'F0001-2385', 'Erlotinib Hydrochloride is known as a EGFR Kinase inhibitor.', 'Erlotinib Hydrochloride,CP-358774, OSI-774, NSC 718781', '6,7-Bis-(2-methoxyethoxy)-4-(3-ethynylanilino)quinazoline hydrochloride', '[6,7-Bis(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl- phenyl)amine hydrochloride', 'N-(3-ETHENYLPHENYL)-6,7-BIS(2-METHOXYETHOXY)-4-QUINAZOLINAMINE HYDROCHLORIDE', 'N-(3-Ethynylphenyl)-6,7-bis(1-methoxyethoxy)-4-quinazolinamine hydrochloride', 'N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine, monohydrochloride', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-quinazolin-4-amine hydrochloride', 'CP-358774 (Hydrochloride); NSC 718781 (Hydrochloride); OSI-774 (Hydrochloride)', 'Erlotinib', 'Erlotinib (Hydrochloride)', '183319-69-9']	393.168856	1.2359300000000002	both	mcebio	pluskal_mce_1D2_L2_id
KRXMYBAZKJBJAB-UHFFFAOYSA-N	KRXMYBAZKJBJAB	Cc1ccc(-n2sc3ccccc3c2=O)cc1	Cc1ccc(-n2sc3ccccc3c2=O)cc1	PBIT	['PBIT', '2514-30-9', '2-(4-methylphenyl)-1,2-benzisothiazol-3(2H)-one', '2-(p-Tolyl)benzo[d]isothiazol-3(2H)-one', '2-(4-methylphenyl)-1,2-benzothiazol-3-one', '2-(4-methylphenyl)-2,3-dihydro-1,2-benzothiazol-3-one', 'MLS000583746', 'MFCD05856231', '2-(p-tolyl)-1,2-benzothiazol-3-one', 'SMR000200989', '2 - (4 - Methylphenyl) - 1,2 - benzisothiazol - 3(2H)-one', '2-(4-methylphenyl)-1,2-benzothiazol-3(2H)-one', '1,2-Benzisothiazol-3(2H)-one, 2-(4-methylphenyl)-', 'PBIT?', 'ChemDiv3_007090', 'cid_935415', 'GTPL7026', 'SCHEMBL2443755', 'CHEMBL1336959', 'BDBM34737', 'DTXSID10359056', 'HMS1493C06', 'HMS2576N21', 'KUC105402N', 'BCP27891', 'CAA51430', 'KSC-6-155', 'STL476662', 'AKOS027252698', 'IDI1_025000', 'NCGC00178056-01', 'DA-28113', 'NS-03403', 'HY-101451', 'CS-0021365', 'EN300-186691', 'F10801', 'MLS-0204987.0001', 'MLS-0390875.0001', 'A935145', 'SR-01000290026', 'SR-01000290026-1', '2-(4-methylphenyl)-1,2-benzisothiazol-3(2H)-one;', 'BRD-K31634845-001-01-1', 'Q27088250', 'Z275617084', 'ALBB-030759', '2-p-Tolyl-1,2-benzisothiazol-3(2H)-one', 'FT-0757829', 'A14366', 'PBIT', 'PBIT', '2514-30-9']	241.056135	3.5873700000000026	positive	mcebio	pluskal_mce_1D2_L2_id
VPAWVRUHMJVRHU-UHFFFAOYSA-N	VPAWVRUHMJVRHU	O=P1(N(CCCl)CCCl)NC(OO)CCO1	O=P1(N(CCCl)CCCl)NC(OO)CCO1	4-Hydroperoxy cyclophosphamide	['4-Hydroperoxy cyclophosphamide', '4-Hydroperoxycyclophosphamide', '39800-16-3', '4-Hydroperoxycyclofosfamide', '4-OOH Cyclophosphamide', 'PERFOSFAMIDE', 'NSC 181815', 'CHEBI:196991', '2-(Bis(2-chloroethyl)amino)-4-hydroperoxytetrahydro-2H-1,3,2-oxazaphosphorine', 'DTXSID2049058', '4-Hydroperoxy Cyclophosphamide-d4', 'NCGC00249609-01', 'NSC-181815', '2-(bis(2-chloroethyl)amino)tetrahydro-2-oxideo-2H-1,3,2-oxazaphosphorin-4-yl hydroperoxide', 'N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine', '4-HC', 'ASTA 6496', '2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl hydroperoxide', '2-[Bis(2-chloroethyl)amino]-4-hydroperoxy-1,3,2|E?-oxazaphosphinan-2-one', 'CCRIS 2541', '1246816-71-6', '62435-42-1', 'BRN 0531579', '4-Peroxy CPA', '4-Hydroperoxyphosphamide', 'Epitope ID:131794', 'CHEMBL61511', 'SCHEMBL1650261', 'DTXCID7028984', 'Tox21_113608', 'NSC181815', 'AKOS030255895', '2-[Bis(2-chloroethyl)amino]tetrahydro-2-oxido-2H-1,3,2-oxazaphosphorin-4-yl Hydroperoxide', '2H-1,3,2-Oxazophosphorine, 2-(bis(2-chloroethyl)amino)-4-hydroperoxytetrahydro-, 2-oxide', 'Hydroperoxide, 2-(bis(2-chloroethyl)amino)tetrahydro-2-oxideo-2H-1,3,2-oxazaphosphorin-4-yl', 'Hydroperoxide, 2-(bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl, P-oxide', 'CAS-39800-16-3', 'HY-117433', 'CS-0065986', 'Q4637151', 'FT-0669274', '4-Hydroperoxy cyclophosphamide', '4-Hydroperoxy cyclophosphamide', '39800-16-3']	292.014649	1.6997	missing	mcebio	pluskal_mce_1D2_L2_id
HKQYGTCOTHHOMP-UHFFFAOYSA-N	HKQYGTCOTHHOMP	COc1ccc(-c2coc3c(ccc(O)c3)c2=O)cc1	COc1ccc(-c2coc3c(ccc(O)c3)c2=O)cc1	formononetin	"['formononetin', '485-72-3', 'Biochanin B', 'Formononetol', '7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one', ""7-Hydroxy-4'-methoxyisoflavone"", '7-hydroxy-3-(4-methoxyphenyl)chromen-4-one', 'Neochanin', '4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-', 'Flavosil', 'Myconate', 'Mycotech', ""4'-O-methyldaidzein"", ""Isoflavone, 7-hydroxy-4'-methoxy-"", 'NSC-93360', '7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone', 'CHEBI:18088', 'EINECS 207-623-9', 'UNII-295DQC67BJ', 'MFCD00016948', 'NSC 93360', '7-Hydroxy-3-(4-methoxyphenyl)chromone', '295DQC67BJ', 'DTXSID4022311', ""7-hydroxy-4'-methoxy-isoflavone"", 'DTXCID502311', 'NSC93360', '7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one', '7-Hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one', 'FORMONONETIN (USP-RS)', 'FORMONONETIN [USP-RS]', 'SMR000470932', 'SR-01000765510', 'formononetine', 'Formoononetin', 'Formononetin,(S)', 'Formononetin (FOR)', 'Spectrum_000373', 'SpecPlus_000223', 'Daidzein 4-methyl ether', 'Spectrum2_000560', 'Spectrum3_000660', 'Spectrum4_001429', 'Spectrum5_000258', 'FORMONONETIN [MI]', 'Formononetin (Formononetol)', 'FORMONONETIN [INCI]', 'NCIOpen2_005983', 'Oprea1_139748', 'Oprea1_815287', 'SCHEMBL62915', 'BSPBio_002299', 'KBioGR_001878', 'KBioSS_000853', 'SPECTRUM102007', 'MLS000697593', 'MLS006011897', 'BIDD:ER0119', 'DivK1c_006319', 'SPBio_000639', 'CHEMBL242341', 'Formononetin, analytical standard', 'KBio1_001263', 'KBio2_000853', 'KBio2_003421', 'KBio2_005989', 'KBio3_001519', 'HMS1922N18', 'HMS2231I04', 'HMS3369C07', 'HMS3655N22', 'BCP29929', 'Formononetin, >=99.0% (TLC)', 'HY-N0183', 'TNP00176', 'Tox21_301848', 'BBL010458', 'BDBM50021398', 'CCG-38727', 'LMPK12050037', 's2299', 'STK801612', 'AKOS000270811', 'AC-8001', 'DB15335', 'SDCCGMLS-0066428.P001', ""7-hydroxy-4'-methoxy-Isoflavone (8CI)"", 'NCGC00017269-01', 'NCGC00017269-02', 'NCGC00017269-03', 'NCGC00017269-04', 'NCGC00017269-05', 'NCGC00017269-06', 'NCGC00017269-07', 'NCGC00095207-01', 'NCGC00095207-02', 'NCGC00095207-03', 'NCGC00178715-01', 'NCGC00255167-01', '1ST40259', 'AS-11642', 'CAS-485-72-3', 'NCI60_042081', 'F0868', 'K-080', 'NS00002004', 'SW219915-1', 'C00858', 'EN300-116214', 'FORMONONETIN (CONSTITUENT OF ASTRAGALUS)', 'AB00052676-07', 'FORMONONETIN (CONSTITUENT OF RED CLOVER)', 'A827555', 'AE-641/01968055', 'Q408859', '7-hydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one', 'Q-100540', 'SR-01000765510-3', 'SR-01000765510-4', ""7-Hydroxy-3-(4'-methoxyphenyl)-4H-benzopyran-4-one"", 'BRD-K55567017-001-02-4', 'BRD-K55567017-001-06-5', 'FORMONONETIN (CONSTITUENT OF ASTRAGALUS) [DSC]', 'FORMONONETIN (CONSTITUENT OF RED CLOVER) [DSC]', 'F3139-1207', 'Z374511822', '7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one(9CI)', 'Formononetin, United States Pharmacopeia (USP) Reference Standard', 'Biochanin B; Flavosil; Formononetol; NSC 93360; NSC93360; NSC-93360', 'ALBB-030789', 'Neochanin; Flavosil;NEOCHANIN;Formononetol', 'FT-0626540', 'FT-0632204', ""7-Hydroxy-3-(4-methoxyphenyl)chromone, 7-Hydroxy-4'-methoxyisoflavone"", 'Biochanin B; Flavosil; Formononetol', 'formononetin', 'Formononetin', '485-72-3']"	268.073559	2.3408300000000004	both	mcebio	pluskal_mce_1D2_L2_id
ZBBHBTPTTSWHBA-UHFFFAOYSA-N	ZBBHBTPTTSWHBA	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1	nicardipine	['nicardipine', '55985-32-5', 'Nicardipinum', 'Nicardipino', 'Perpidine', 'Nicardipinum [INN-Latin]', 'Nicardipino [INN-Spanish]', 'Nicardipine (stn)', 'Cardene', '(+/-)-Nicardipine', 'CHEBI:7550', 'EINECS 259-932-3', 'Nicardipine (INN)', 'BRN 0504321', 'DTXSID6023363', 'UNII-CZ5312222S', 'YC-93 (free base)', 'Cardene (TN)', 'CZ5312222S', 'DTXCID903363', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(benzylmethylamino)ethyl methyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 2-(methyl(phenylmethyl)amino)ethyl ester', '3-(2-(benzyl(methyl)amino)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Dagan', '2-(Benzylmethylamino)ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)pyridine-3,5-dicarboxylate', 'NCGC00015747-03', 'NICARDIPINE [INN]', 'Nicardipinum (INN-Latin)', 'Nicardipino (INN-Spanish)', 'Nicardipine [INN:BAN]', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 2-[methyl(phenylmethyl)amino]ethyl ester', 'Methyl 2-(benzyl-methyl-amino)ethyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '2-(BENZYLMETHYLAMINO)ETHYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-METHYL 5-(2-(METHYL(PHENYLMETHYL)AMINO)ETHYL) ESTER', '3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'CAS-55985-32-5', 'nicardipina', 'nicardipineum', 'Flusemide', 'rac-nicardipine', '5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'racemic nicardipine', '(RS)-nicardipine', 'FlusemideNicardipine', '(+-)-nicardipine', '(R,S)-nicardipine', 'YC-93 free base', 'Spectrum_001372', 'NICARDIPINE [MI]', 'Prestwick0_000383', 'Prestwick1_000383', 'Prestwick2_000383', 'Prestwick3_000383', 'Spectrum2_001415', 'Spectrum3_001452', 'Spectrum4_000422', 'Spectrum5_001320', 'NICARDIPINE [VANDF]', 'CHEMBL1484', 'CBiol_001802', 'Lopac0_000809', 'Oprea1_436998', 'SCHEMBL34277', 'BSPBio_000565', 'BSPBio_001389', 'BSPBio_002943', 'KBioGR_000109', 'KBioGR_000744', 'KBioSS_000109', 'KBioSS_001852', 'NICARDIPINE [WHO-DD]', 'BIDD:GT0621', 'DivK1c_000540', 'SPBio_001490', 'SPBio_002486', 'BPBio1_000623', 'GTPL2559', 'CHEMBL3302409', 'KBio1_000540', 'KBio2_000109', 'KBio2_001852', 'KBio2_002677', 'KBio2_004420', 'KBio2_005245', 'KBio2_006988', 'KBio3_000217', 'KBio3_000218', 'KBio3_002443', 'C08CA04', 'CHEBI:180905', 'NINDS_000540', 'Bio1_000088', 'Bio1_000577', 'Bio1_001066', 'Bio2_000109', 'Bio2_000589', 'HMS1791F11', 'HMS1989F11', 'HMS2089C09', 'HMS3886G17', 'BCP21397', 'EX-A4680', 'Tox21_110211', 'BDBM50101815', 's5255', 'AKOS001637090', 'AKOS040744847', 'Tox21_110211_1', 'CCG-204893', 'CS-3685', 'DB00622', 'SDCCGSBI-0050786.P004', 'IDI1_000540', 'IDI1_033859', 'NCGC00015747-02', 'NCGC00015747-04', 'NCGC00015747-05', 'NCGC00015747-06', 'NCGC00015747-07', 'NCGC00015747-09', 'NCGC00015747-11', 'NCGC00015747-18', 'NCGC00162262-01', 'NCGC00162262-02', 'NCGC00162262-03', 'NCGC00162262-04', '1ST10213', 'AC-19947', 'AC-36578', 'AS-56335', 'BN166182', 'HY-12515', 'methyl 2-[methyl(phenylmethyl)amino]ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'PD033077', 'PD156023', 'SBI-0050786.P003', 'AB00514658', 'FT-0630688', 'NS00002168', 'C07264', 'D08270', 'EN300-708781', 'AB00053604-03', 'AB00053604_04', 'AB00053604_05', 'A924111', 'L000715', 'Q729213', 'BRD-A26711594-001-02-7', 'BRD-A26711594-003-05-6', 'BRD-A26711594-003-06-4', 'L-GLUTAMICACID,N-(1-DEOXY-D-FRUCTOS-1-YL)-', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid methyl 2-[methy(phenyl-methyl)amino]ethyl ester', '106664-28-2', '2,6-dimethyl-3-methoxycarbonyl-4-(3-nitrophenyl)-5-[ 2-(N-benzyl-N-methylamino)ethoxycarbonyl]-1,4-dihydropyridine', '2-(benzyl(methyl)amino)ethyl methyl (4RS)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '2-(Benzylmethylamino) ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '2-(N-benzyl-N-methylamino)ethyl methyl 2,6-dimethyl-4(m-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3-(2-[Benzyl(methyl)amino]ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate #', '5-O-[2-[Benzyl(methyl)amino]ethyl] 3-O-methyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'O5-methyl O3-[2-(methyl-(phenylmethyl)amino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'DB-052833', '54527-84-3', 'Nicardipine (hydrochloride)', 'NICARDIPINE HYDROCHLORIDE', 'Nicardipine HCl', 'Perdipine', 'Loxen', 'Nicodel', 'Perdipina', 'YC-93', 'Lecibral', 'Vasonase', 'Ridene', 'YC-93 hydrochloride', 'Nicardipinehydrochloride', 'Barizin', 'Cardepine', 'Dacarel', 'Lecibra', 'Lescodil', 'Nerdipina', 'Nicapress', 'Nicardal', 'Nicarpin', 'Nimicor', 'Rycarden', 'Vasodin', 'Nicant', 'Ranvil', 'Rydene', 'RS-69216', 'RS-69216-XX-07-0', 'NSC-757855', 'MLS000069782', '2-(Benzylmethylamino)ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylatemonohydrochloride', '3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride', 'DTXSID9046992', 'Lincil', 'K5BC5011K3', 'Cardene SR', '2-(Benzylmethylamino)ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate monohydrochloride', 'RS-69216XX07-0', 'Angioglebil', 'Bionicard', 'Nicardil', 'SMR000058487', 'Dafil', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 2-(methyl(phenylmethyl)amino)ethyl ester, monohydrochloride', '3-(2-(benzyl(methyl)amino)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride', '5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride', 'YC 93', 'SR-01000075333', 'EINECS 259-198-4', 'Nicardipine hydrochloride [USAN:JAN]', 'Nerdipine', 'UNII-K5BC5011K3', 'CCRIS 8508', '69441-18-5', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-METHYL 5-(2-(METHYL(PHENYLMETHYL)AMINO)ETHYL) ESTER, HYDROCHLORIDE (1:1)', '3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[2-[methyl(phenylmethyl)amino]ethyl] ester, hydrochloride (1:1)', 'Prestwick_590', 'EINECS 274-007-4', 'MFCD00057327', 'Opera_ID_357', 'Cardene In 4.8% Dextrose In Plastic Container', 'Cardene In 5.0% Dextrose In Plastic Container', 'CAS-54527-84-3', 'SCHEMBL41845', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)methyl-2-[methyl(phenylmethyl)amino]-3,5-pyridinedicarboxylic acid ethyl ester hydrochloride', 'MLS001146898', 'MLS002153279', 'MLS002153794', 'Nicardipine hydrochloride,(S)', 'SPECTRUM1501135', 'CHEBI:7551', 'Cardene In 0.83% Sodium Chloride In Plastic Container', 'Cardene In 0.86% Sodium Chloride In Plastic Container', 'CHEMBL1200326', 'CHEMBL3199626', 'DTXCID7026992', 'HMS1569M07', 'HMS1921H21', 'Pharmakon1600-01501135', 'BCP05610', 'Tox21_301832', 'Tox21_500809', 'CCG-39033', 'HY-12515A', 'NSC757855', 's4181', 'TN-901', 'NICARDIPINE HYDROCHLORIDE [MI]', 'AKOS015994734', 'BCP9000988', 'CS-3684', 'KS-1276', 'LP00809', 'NC00578', 'NICARDIPINE HYDROCHLORIDE [JAN]', 'NSC 757855', 'RS-69216-XX-07-O', 'Nicardipine hydrochloride (JP17/USAN)', 'NICARDIPINE HYDROCHLORIDE [USAN]', 'NCGC00094142-01', 'NCGC00094142-02', 'NCGC00094142-03', 'NCGC00094142-04', 'NCGC00094142-05', 'NCGC00256289-01', 'NCGC00261494-01', 'NICARDIPINE HYDROCHLORIDE [MART.]', 'NICARDIPINE HYDROCHLORIDE [VANDF]', '2-(Benzyl(methyl)amino)ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)pyridine-3,5-dicarboxylate hydrochloride', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-, 2-(benzylmethylamino)ethyl methyl ester, monohydrochloride', 'AC-36579', 'NICARDIPINE HYDROCHLORIDE [USP-RS]', 'NICARDIPINE HYDROCHLORIDE [WHO-DD]', 'Nicardipine hydrochloride, powder, >=98%', 'DB-052598', 'EU-0100809', 'FT-0630671', 'N0635', 'SW196762-3', 'D00617', 'D91754', 'EN300-123533', 'N 7510', 'NICARDIPINE HYDROCHLORIDE [EP MONOGRAPH]', 'NICARDIPINE HYDROCHLORIDE [ORANGE BOOK]', 'NICARDIPINE HYDROCHLORIDE [USP MONOGRAPH]', 'A830225', 'SR-01000075333-1', 'SR-01000075333-5', 'W-105615', 'Q27281986', '12-(7-NITROBENZOFURAZAN-4-YLAMINO)DODECANOICACID', 'Z1551967349', 'Nicardipine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Nicardipine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Nicardipine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID 3-(2-(N-BENZYL-N-METHYLAMINO))-ETHYL ESTER 5-METHYL ESTER HYDROCHLORIDE', '2-(N-benzyl-N-methylamino)ethyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-,?methyl 2-[methyl(phenylmethyl)amino]ethyl ester, hydrochloride (1:1)', 'O5-[2-[benzyl(methyl)amino]ethyl] O3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride;Nicardipine HCl', 'nicardipine', 'Nicardipine (hydrochloride)', '54527-84-3']	479.205636	3.1877700000000013	both	mcebio	pluskal_mce_1D2_L2_id
HYAFETHFCAUJAY-UHFFFAOYSA-N	HYAFETHFCAUJAY	CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	Pioglitazone	['Pioglitazone', '111025-46-8', 'Actos', 'Glustin', 'Zactos', '105355-27-9', 'Pioglitazona', 'Pioglitazonum', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione', 'Pioglitazonum [INN-Latin]', 'Pioglitazona [INN-Spanish]', 'Piozone', 'Pioglu', 'U 72107', 'AD-4833', '5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'Pioglitazone (Actos)', 'CHEBI:8228', 'HSDB 7322', 'UNII-X4OV71U42S', '5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-thiazolidinedione', 'pioglitazone (INN)', 'X4OV71U42S', 'U-72107', 'Actos (TN)', '105390-47-4', '5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione', '2,4-thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-', 'DTXSID3037129', '5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]thiazolidine-2,4-dione', '5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione', 'MFCD00865504', '5-(4-(2-(5-ethyl-2-pyridyl)ethoxy)benzyl)-2,4-thiazolidinedione', 'PIOGLITAZONE [INN]', '5-((4-(2-(5-Ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', 'PIOGLITAZONE (IARC)', 'PIOGLITAZONE [IARC]', 'Pioglitazonum (INN-Latin)', 'Pioglitazona (INN-Spanish)', 'Pioglitazone [BAN:INN]', 'Pioglitazone [INN:BAN]', '5-(4-(2-(5-ETHYL-2-PYRIDYL)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE', '(+/-)-5-(P-(2-(5-ETHYL-2-PYRIDYL)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE', '2,4-Thiazolidinedione, 5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-', '2,4-THIAZOLIDINEDIONE, 5-((4-(2-(5-ETHYL-2-PYRIDINYL)ETHOXY)PHENYL)METHYL)-, (+/-)-', 'C19H20N2O3S', 'SR-01000763737', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-, (+/-)-', '[( inverted exclamation markA)-5-[[4-[2-(5-ethyl-2-pyridinyl) ethoxy] phenyl] methyl]-2,4-] thiazolidinedione monohydrochlorid', 'Pioglitazone-[d4]', 'Pioglitazone- Bio-X', '5-{4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl}-2,4-thiazolidinedione', 'HS-0047', 'Pioglitazonum (Latin)', 'Spectrum_001623', 'Spectrum2_001679', 'Spectrum3_001002', 'Spectrum4_001130', 'Spectrum5_001480', 'Spectrum5_002067', 'PIOGLITAZONE [MI]', 'PIOGLITAZONE [HSDB]', 'SCHEMBL4121', 'PIOGLITAZONE [VANDF]', 'BSPBio_002723', 'KBioGR_001619', 'KBioSS_002103', 'MLS006011848', 'PIOGLITAZONE [WHO-DD]', 'SPBio_001897', 'GTPL2694', 'PIOGLITAZONE [EMA EPAR]', 'DTXCID1017129', 'KBio2_002103', 'KBio2_004671', 'KBio2_007239', 'KBio3_001943', 'A10BG03', 'HYAFETHFCAUJAY-UHFFFAOYSA-N', 'HMS2089H14', 'HMS3651D09', 'HMS3712E16', 'HMS3884L10', 'Pharmakon1600-01504401', 'BCP26474', 'BDBM50103521', 'HB4139', 'NSC758876', 's2590', '(+/-)-5-[p-[2-(ethyl-2-pyridyl)ethoxy]benzyl]-2,4-thiazolidinedione', 'AKOS015894953', 'AKOS022109420', 'AC-1021', 'CCG-220107', 'CS-1700', 'DB01132', 'SB17323', '(+/-)-5-[[4-[2-(5-Ethyl-2-pyridinyl)-ethoxy]phenyl]methyl]-2,4-thiazolidinedione', '2,4-Thiazolidinedione, 5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-, (+-)-', 'NCGC00163128-01', 'NCGC00163128-02', 'NCGC00163128-03', 'NCGC00163128-04', 'NCGC00163128-05', 'NCGC00163128-06', 'NCGC00163128-07', 'BP164273', 'HY-13956', 'SMR002204015', 'SY017473', 'SBI-0206791.P001', 'NS00000599', 'SW197561-3', 'C07675', 'D08378', 'EN300-117258', 'AB00698454-10', 'AB00698454_11', 'AB00698454_12', 'AB00698454_13', 'A802277', 'Q417765', 'J-002506', 'J-516181', 'SR-01000763737-5', 'BRD-A48430263-003-02-4', 'BRD-A48430263-003-06-5', 'Z1501480426', '5-[4-[2-(5-ethyl-2-pyridyl) ethoxy]benzyl]-2,4-thiazolidinedione', '5-[4-[2-(5-ethyl-2-pyridyl)eth-oxy]benzyl]-2,4-thiazolidinedione', '5-{4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl}-2,4thiazolidinedione', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)-thiazolidine-2,4-dione', '5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl-2,4-thiazolidinedione', '5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy] phenyl]methyl]-2,4-thiazolidinedione', '(+/-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', '(5S)-5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione;Pioglitazone', '(RS)-5-(4-(2-(5-ETHYLPYRIDIN-2-YL)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE', '2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]- (9CI)', '5-[[4-[2-[(5-ethyl-2-pyridyl)]ethoxy]phenyl]methyl]thiazolidine- 2,4-dione', '[()-5-[[4-[2-(5-ethyl-2-pyridinyl) ethoxy] phenyl] methyl]-2,4-] thiazolidinedione monohydrochlorid', '198077-89-3', '5-[4-[2-(5-ETHYL-2-PYRIDYL)ETHOXY]BENZYL]-2,4-THIAZOLIDINEDIONE', 'ACT02635', 'BBL029068', 'STL309607', 'STL373406', 'DB-027350', 'FT-0601906', 'FT-0645030', '5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-4-hydroxy-1,3-thiazol-2(5H)-one', 'Pioglitazone', 'Pioglitazone', '111025-46-8']	356.119463	2.5330600000000008	both	mcebio	pluskal_mce_1D2_L2_id
ZNRGQMMCGHDTEI-FUNVUKJBSA-N	ZNRGQMMCGHDTEI	CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2	tropisetron	['tropisetron', '89565-68-4', 'Tropisetronum', 'Novaban', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate', 'Navoban', 'Tropisteron', 'ICS 205930', 'Tropisetron (INN)', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate', 'Navoban (TN)', 'ICF 205-930', 'CHEMBL56564', '6I819NIK1W', 'DTXSID2044137', 'CHEBI:32269', 'MFCD00864399', 'TROPISETRON [INN]', '1alphaH,5alphaH-Tropan-3alpha-yl indole-3-carboxylate', 'DTXCID40819895', 'Tropisetron (as hydrochloride)', 'rel-(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate', 'TKT', 'Lopac-T-104', 'CAS-89565-68-4', 'NSC-759842', 'Tropisetron [INN:BAN]', 'ICS-205930', 'Tropisetronum [INN-Latin]', 'UNII-6I819NIK1W', 'NCGC00015984-03', 'ICS-205-930', 'TROPISETRON [MI]', 'SDZ-ICS-930 free base', 'TROPISETRON [MART.]', 'SCHEMBL18297', 'SCHEMBL18298', 'SCHEMBL18299', 'GTPL260', 'TROPISETRON [WHO-DD]', 'ics205-930', 'SCHEMBL3953452', 'CHEMBL1289230', 'SCHEMBL13287285', 'CHEBI:94647', 'HMS2090D16', 'HMS3886M10', 'HY-B0072', 'Tox21_110272', 'BDBM50108392', 'PDSP1_000776', 'PDSP2_000764', 's5538', '(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate', 'AKOS015969677', 'Tox21_110272_1', 'CCG-267308', 'CS-1146', 'DB11699', '1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-', 'NCGC00015984-01', 'NCGC00015984-04', 'NCGC00161414-01', 'NCGC00161414-03', 'NCGC00390718-01', '89565-86-6', 'NS00006001', 'D02130', 'Q29428', 'AB00698553-07', 'AB00698553-09', 'EN300-18551093', 'EN300-27122033', 'BRD-K50866992-003-09-5', 'BRD-K50866992-003-10-3', 'Q27166461', 'Z2681891229', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-YL INDOLE-3-CARBOXYLATE', '(1R,3S,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 1H-INDOLE-3-CARBOXYLATE', '1H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester', 'SDZ-ICS-930', '1H-Indole-3-carboxylic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-yl ester', '105826-92-4', 'Tropisetron (Hydrochloride)', 'Tropisetron hydrochloride', 'TROPISETRON HCl', 'Tropisetron monohydrochloride', 'C17H21ClN2O2', '(1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate hydrochloride', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate;hydrochloride', 'CHEBI:77570', 'A19338Q2YO', 'Tropisetron hydrochloride (JAN)', 'TROPISETRON HYDROCHLORIDE [JAN]', '1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, monohydrochloride, endo-', '3-Tropanylindole-3-carboxylate hydrochloride', 'SDZ-ICS 930', 'SDZ-ICS-930 (free base)', 'UNII-A19338Q2YO', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate;hydrochloride', 'endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate hydrochloride', 'MLS001401385', 'SCHEMBL133873', 'SCHEMBL669358', 'CHEMBL2130744', 'CHEMBL4303202', 'DTXSID50909756', '(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-Indole-3-carboxylate Hydrochloride', 'HY-B0020', 'HB2827', 'MFCD00210221', 'AKOS015955967', 'AC-4285', 'CCG-100989', 'CS-0753', 'KS-5177', 'NC00239', 'NSC 759842', 'TROPISETRON HYDROCHLORIDE [MART.]', 'SMR000469156', 'TROPISETRON HYDROCHLORIDE [WHO-DD]', 'TROPISETRON MONOHYDROCHLORIDE [MI]', 'D02041', 'TROPISETRON HYDROCHLORIDE [EP MONOGRAPH]', 'EN300-7366499', 'Q27147185', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-YL INDOLE-3-CARBOXYLATE HYDROCHLORIDE', '(3-endo,8-syn)-3-[(1H-indol-3-ylcarbonyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane chloride', '1H-INDOLE-3-CARBOXYLIC ACID, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, HYDROCHLORIDE (1:1)', '89613-86-5', 'tropisetron', 'Tropisetron (Hydrochloride)', '105826-92-4']	284.152478	2.4667700000000004	positive	mcebio	pluskal_mce_1D2_L2_id
GHVIMBCFLRTFHI-UHFFFAOYSA-N	GHVIMBCFLRTFHI	Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1	Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1	Linaprazan	['Linaprazan', '248919-64-4', 'AZD0865', 'AZD-0865', 'E0OU4SC8DP', '847574-05-4', 'CHEMBL497011', '8-((2,6-dimethylbenzyl)amino)-N-(2-hydroxyethyl)-2,3-dimethylimidazo[1,2-a]pyridine-6-carboxamide', '8-[(2,6-dimethylphenyl)methylamino]-N-(2-hydroxyethyl)-2,3-dimethylimidazo[1,2-a]pyridine-6-carboxamide', '2,3-dimethyl-8-(2,6-dimethylbenzylamino)-N-hydroxyethyl-imidazo[1,2-a]pyridine-6-carboxamide', '8-(((2,6-Dimethylphenyl)methyl)amino)-N-(2-hydroxyethyl)-2,3-dimethylimidazo(1,2-a)pyridine-6-carboxamide', 'Linaprazan [INN]', 'Linaprazan [INN:BAN]', 'UNII-E0OU4SC8DP', '8-[(2,6-dimethylbenzyl)amino]-N-(2-hydroxyethyl)-2,3-dimethylimidazo[1,2-a]pyridine-6-carboxamide', 'AZD0865(Linaprazan)', 'AZD0865(Linaprazan)?', 'SCHEMBL1138353', 'DTXSID90870279', 'GHVIMBCFLRTFHI-UHFFFAOYSA-N', 'GLXC-26946', 'AZD 0865', 'YJA91964', 'BDBM50268741', 'AKOS030526751', 'CS-5725', 'MS-25870', 'DB-302288', 'HY-100412', 'F85407', 'A911885', 'Q27276714', '2,3-Dimethyl-8-[(2,6-dimethylbenzyl)amino]-6-[N-(2-hydroxyethyl)aminocarbonyl]imidazo[1,2-a]pyridine', '8-(2,6-dimethylbenzylamino)-N-(2-hydroxyethyl)-2,3-dimethylimidazo[1,2-a]pyridine-6-carboxamide', '8-{[(2,6-Dimethylphenyl)methyl]amino}-N-(2-hydroxyethyl)-2,3-dimethylimidazo[1,2-a]pyridine-6-carboxamide', 'Linaprazan', 'Linaprazan', '248919-64-4']	366.205576	1.9791	both	mcebio	pluskal_mce_1D2_L2_id
RKFAZBXYICVSKP-WAYWQWQTSA-N	RKFAZBXYICVSKP	CC=Cc1cc(OC)c(OC)cc1OC	C/C=C\c1cc(OC)c(OC)cc1OC	beta-Asarone	['beta-Asarone', '5273-86-9', 'cis-Isoelemicin', 'cis-Isoasarone', '(Z)-Asarone', 'cis-2,4,5-Trimethoxy-1-propenylbenzene', 'cis-Asarone', 'IGA3MH6IUW', 'UNII-IGA3MH6IUW', 'Cis-Asaron', '(Z)-5-Propenyl-1,2,4-trimethoxybenzene', '.beta.-Asarone', '(Z)-1,2,4-Trimethoxy-5-(1-propenyl)benzene', 'cis-.beta.-Asarone', 'CCRIS 1592', 'CHEBI:10353', 'BENZENE, 1,2,4-TRIMETHOXY-5-PROPENYL-, (Z)-', 'EINECS 226-096-6', '2,4,5-Trimethoxypropen-1-ylbenzene', '1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene', 'BRN 1910605', 'Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-', 'AI3-36897', 'cis-2,4,5-trimethoxyphenylpropene', 'DTXSID601020057', '3-06-00-06440 (Beilstein Handbook Reference)', '1,2,4-trimethoxy-5-propenylbenzene, z-', '(Z)-1-(2,4,5-Trimethoxyphenyl)-1-propene', 'Benzene, 1,2,4-trimethoxy-5-(1Z)-1-propenyl-', 'cis-beta-Asarone', 'BENZENE, 1,2,4-TRIMETHOXY-5-(1Z)-1-PROPEN-1-YL-', 'cis-1-Propenyl-2,4,5-trimethoxybenzene', '1,2,4-trimethoxy-5-((1Z)-prop-1-en-1-yl)benzene', '1,2,4-trimethoxy-5-[(1Z)-prop-1-en-1-yl]benzene', 'beta-asaron', 'I(2)-Asarone', 'asarone, (Z)-isomer', '1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene', '(Z)-.beta.-Asarone', 'beta-ASARONE, CIS-', 'cis-b-Asarone (>70%)', 'SCHEMBL528747', '.BETA.-ASARONE, CIS-', 'CHEMBL477752', 'CHEBI:68146', 'CHEBI:78308', 'DTXCID00911420', 'HMS3886B18', 'BCP23722', 'HY-N1501', 'MFCD00009281', 's9118', 'AKOS030524038', 'CCG-266642', 'CS-W009103', 'DS-9662', 'AC-34897', 'cis-2,4,5-Trimethoxy-1-propenylbenzene, 70%', '1,2,4-Trimethoxy-5-[(1Z)-1-propenyl]benzene', 'A870918', 'W-105801', '(Z)-1,2,4-Trimethoxy-5-(prop-1-en-1-yl)benzene', 'beta-Asarone, primary pharmaceutical reference standard', 'Q27089385', '1,2,4-Trimethoxy-5-((z)-1-propenyl)benzene, ?-asarone', '(z)-1 pound not2 pound not4-trimethoxy-5-(1-propenyl)benzene', 'beta-Asarone; 1,2,4-Trimethoxy-5-[(Z)-prop-1-enyl]benzene; ?-Asarone', '1,2,4-Trimethoxy-5-((Z)-1-propenyl)benzene', 'beta-Asarone', 'Beta-asarone', '5273-86-9']	208.109944	1.30356	missing	mcebio	pluskal_mce_1D2_L2_id
YCCMTCQQDULIFE-UHFFFAOYSA-N	YCCMTCQQDULIFE	NC1CCCNC1=O	NC1CCCNC1=O	3-Aminopiperidin-2-one	['3-Aminopiperidin-2-one', '1892-22-4', '3-amino-2-Piperidinone', '3-Amino-2-piperidone', '2-Piperidinone, 3-amino-', 'cyclo-ornithine', '3-AMINO-PIPERIDIN-2-ONE', '3-aminopiperidine-2-one', 'MFCD06809610', '(S)-3-Amino-2-piperidinon', '(R)-(+)-3-Amino-2-piperidinon', 'MFCD09258624', 'Ornithine N5-lactam', '4-Cholenicacid-3-one', 'Ornithine-1,5-lactam', '2-Amino-d-valerolactam', '(S)-3-Aminopiperidin-2-onehydrochloride', '2-Amino-delta-Valerolactam', 'SCHEMBL633799', '(+)-3-Aminopiperidin-2-one', 'AMY769', 'CERAPP_29756', 'CHEBI:76341', 'DTXSID30409421', 'DTXSID90862775', '(S)-(-)-3-Amino-2-piperidinon', 'CS-D0182', '3-aminotetrahydro-2(1H)-pyridinone', '3-Aminopiperidin-2-one, AldrichCPR', 'STK502801', 'AKOS000265611', 'AKOS016343936', 'AB45380', 'AB49759', 'GS-4401', 'SB42954', 'HY-21088', 'SY005643', 'SY005645', '3-Aminopiperidin-2-one (Technical Grade)', 'DB-011770', 'DB-016727', 'DB-032123', 'DB-262148', 'A4178', '(+/-)-2-PROPYLPIPERIDINEHYDROCHLORIDE', 'EN300-60035', 'A854132', 'J-502448', 'J-511558', '11404F96-1F7C-4FD0-8C1F-DAE3DD5C5DEF', 'Q27145898', 'ornithine-lactam', '3-Amino-2- piperidinone', 'BB 0253699', 'FT-0648807', 'FT-0656710', 'FT-0770468', '3-Aminopiperidin-2-one', '3-Amino-2-piperidinone', '1892-22-4']	114.079313	-0.7763000000000002	missing	mcebio	pluskal_mce_1D2_L3_id
FFHBJDQSGDNCIV-MFVUMRCOSA-N	FFHBJDQSGDNCIV	CCCCC(NC(C)=O)C(=O)NC1CC(=O)NCCCCC(C(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC1=O	CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O	Bremelanotide	['Bremelanotide', '189691-06-3', 'PT-141', 'UNII-6Y24O4F92S', '6Y24O4F92S', 'Bremelanotide [USAN:INN]', 'PT-141 FREE BASE', 'PT 141', 'DTXSID40893711', 'PT141', 'Vyleesi (TN)', '(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid', 'L-Lysine, N-acetyl-L-norleucyl-L-alpha-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, (2->7)-lactam', 'N-Acetyl-L-2-aminohexanoyl-L-alpha-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-L-lysine-(2->7)-lactam', '(3S,6S,9R,12S,15S,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamidohexanamido)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid', 'Bremelanotida', 'Bremelanotidum', 'Bremelanotide, PT-141', 'BREMELANOTIDE [MI]', 'BREMELANOTIDE [INN]', 'PT-141 (Bremelanotide)', 'Bremelanotide (USAN/INN)', 'BREMELANOTIDE [USAN]', 'BREMELANOTIDE [WHO-DD]', 'CHEMBL2070241', 'SCHEMBL13574795', 'SCHEMBL20337333', 'GTPL10408', 'CHEBI:177849', 'DTXCID701323799', '189691-06-3 (free base)', 'BDBM50389769', 'AKOS005145807', 'DB11653', 'HS-2024', 'HY-18678', 'CS-0013839', 'D06569', 'Q415353', 'Q-200747', '(1Z,3S,4Z,6S,7Z,9R,10E,12S,13Z,15S,17E,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexahydroxy-15-(((S,Z)-1-hydroxy-2-(((Z)-1-hydroxyethylidene)amino)hexylidene)amino)-1,4,7,10,13,18-hexaazacyclotricosa-1,4,7,10,13,17-hexaene-23-carboxylic acid', 'L-LYSINE, N-ACETYL-L-NORLEUCYL-L-.ALPHA.-ASPARTYL-L-HISTIDYL-D-PHENYLALANYL-L-ARGINYL-L-TRYPTOPHYL-, (2->7)-LACTAM', 'N-ACETYL-L-2-AMINOHEXANOYL-L-.ALPHA.-ASPARTYL-L-HISTIDYL-D-PHENYLALANYL-L-ARGINYL-L-TRYPTOPHYL-L-LYSINE-(2->7)-LACTAM', '1607799-13-2', 'Bremelanotide (Acetate)', 'Bremelanotide Acetate', 'Vyleesi', 'PT-141 Acetate', 'Bremelanotide acetate [USAN]', 'PV2WI7495P', 'Bremelanotide acetate (USAN)', '(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid;acetic acid', 'UNII-PV2WI7495P', 'CHEMBL4297533', 'BREMELANOTIDE ACETATE [MI]', 'DTXSID801027730', 'HY-18678A', 'BREMELANOTIDE ACETATE [WHO-DD]', 'AT18249', 'CS-4868', 'BREMELANOTIDE ACETATE [ORANGE BOOK]', 'D11629', '(3S,6S,9R,12S,15S,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamidohexanamido)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid compound with acetic acid (1:1)', 'L-LYSINE, N-ACETYL-L-NORLEUCYL-L-.ALPHA.-ASPARTYL-L-HISTIDYL-D-PHENYLALANYL-L-ARGINYL-L-TRYPTOPHYL-, (2->7)-LACTAM, ACETIC ACID (1:1)', 'L-Lysine, N-acetyl-L-norleucyl-L-alpha-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, (2->7)-lactam acetate', 'N-ACETYL-L-2-AMINOHEXANOYL-L-.ALPHA.-ASPARTYL-L-HISTIDYL-D-PHENYLALANYL-L-ARGINYL-L-TRYPTOPHYL-L-LYSINE-(2->7)-LACTAM MONOACETATE (SALT)', 'Bremelanotide', 'Bremelanotide (Acetate)', '1607799-13-2']	1024.524284	-1.2415500000000097	both	mcebio	pluskal_mce_1D2_L3_id
FKGPCOZLGSAHRR-DHDCSXOGSA-N	FKGPCOZLGSAHRR	Cc1c(NC(=O)C(=O)C=C(O)c2ccc(F)cc2)cc(Cl)cc1	Cc1c(NC(=O)C(=O)/C=C(\O)c2ccc(F)cc2)cc(Cl)cc1	SEC inhibitor KL-2	['SEC inhibitor KL-2', '900308-51-2', '(Z)-N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide', 'SCHEMBL21383225', 'SCHEMBL21383386', 'SCHEMBL21383391', 'AKOS001792117', 'AKOS040742622', 'MS-25035', 'HY-123972', 'CS-0087876', '(2Z)-N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)-2-hydroxy-4-oxobut-2-enamide', 'KL-2', 'SEC inhibitor KL-2', 'SEC inhibitor KL-2', '900308-51-2']	333.056799	3.4041900000000016	negative	mcebio	pluskal_mce_1D2_L3_id
VWVYILCFSYNJHF-UHFFFAOYSA-N	VWVYILCFSYNJHF	Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c21	Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c21	136194-77-9	['136194-77-9', 'Go 6976', 'GO6976', 'Go-6976', 'Goe 6976', '3-(13-Methyl-5-oxo-6,7-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12(13H)-yl)propanenitrile', 'B9IQO7JZ16', '12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole', 'CHEMBL302449', 'CHEBI:51913', '12H-Indolo(2,3-a)pyrrolo(3,4-c)carbazole-12-propanenitrile, 5,6,7,13-tetrahydro-13-methyl-5-oxo-', '12H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-12-propanenitrile, 5,6,7,13-tetrahydro-13-methyl-5-oxo-', '12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrolo[3,4-c]carbazole', '3-(13-methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile', '5,6,7,13-Tetrahydro-13-Methyl-5-oxo-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-12-propanenitrile', 'UNII-B9IQO7JZ16', 'Goe-6976', 'C24H18N4O', 'Kinome_3630', 'Gouml 6976', 'G ouml 6976', 'CBiol_001871', 'G? 6976', 'BSPBio_001101', 'KBioGR_000441', 'KBioSS_000441', '13-Methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo(2,3-a)pyrrolo(3,4-c)carbazole-12-propanenitrile', 'BDBM3033', 'GTPL5973', 'SCHEMBL2175239', 'BCBcMAP01_000156', 'KBio2_000441', 'KBio2_003009', 'KBio2_005577', 'KBio3_000821', 'KBio3_000822', 'DTXSID70159731', 'Bio1_000157', 'Bio1_000646', 'Bio1_001135', 'Bio2_000381', 'Bio2_000861', 'HMS1362G03', 'HMS1792G03', 'HMS1990G03', 'HMS3229E13', 'HMS3403G03', 'BCP06797', '3-[methyl(oxo)[?]yl]propanenitrile', 'EI-269', 'HB0302', 'MFCD00236434', 's7119', 'AKOS024457007', 'AT23580', 'CCG-206755', 'IDI1_002136', 'NCGC00163451-01', 'NCGC00163451-02', 'NCGC00163451-03', 'NCGC00163451-04', 'AS-16804', 'BG168444', 'HY-10183', 'CS-0002498', 'G?? 6976, >=98% (HPLC), powder', 'A924795', 'Go 6976 - CAS 136194-77-9', 'J-006821', 'BRD-K59304176-001-02-5', 'BRD-K59304176-001-03-3', 'Q27077832', '3-(13-methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propionitrile', '3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10.0^{4,9.0^{11,15.0^{17,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile', '3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile', '3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0(2),(1)?.0?,?.0(1)(1),(1)?.0(1)?,(2)(2)]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-3-yl}propanenitrile', '3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl}propanenitrile', '3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl}propanenitrile', '12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo(2,3-a)pyrrolo(3,4-c)-carbazole', 'FT-0697606', 'EC-000.2399', '3-(9-methyl-1-oxo-2,3-dihydro-1H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-8(9H)-yl)propanenitrile', '136194-77-9', 'Go6976', '136194-77-9']	378.148061	2.7733800000000004	positive	mcebio	pluskal_mce_1D2_L3_id
UILPJVPSNHJFIK-UHFFFAOYSA-N	UILPJVPSNHJFIK	COc1cc(O)c(C(C)=O)cc1	COc1cc(O)c(C(C)=O)cc1	PAEONOL	"['PAEONOL', '552-41-0', ""2'-Hydroxy-4'-methoxyacetophenone"", '1-(2-Hydroxy-4-methoxyphenyl)ethanone', 'Peonol', '2-Hydroxy-4-methoxyacetophenone', '1-(2-hydroxy-4-methoxyphenyl)ethan-1-one', 'Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-', '4-O-Methylresacetophenone', 'Resacetophenone-4-methyl ether', ""4'-Methoxy-2'-hydroxyacetophenone"", 'MFCD00008730', 'Paeonal', ""Acetophenone, 2'-hydroxy-4'-methoxy-"", 'NSC 401442', '2-acetyl-5-methoxyphenol', 'Resacetophenone, 4-O-methyl ester', 'EINECS 209-012-2', 'UNII-3R834EPI82', 'BRN 1282794', '1-(2-hydroxy-4-methoxy-phenyl)ethanone', 'AI3-10581', '3R834EPI82', 'NSC-401442', 'RESACETOPHENONE 4-O-METHYL ETHER', 'CHEMBL1079227', 'CHEBI:69581', '4-08-00-01793 (Beilstein Handbook Reference)', '1-(2-hydroxy-4-methoxy-phenyl)-ethanone', '1-(4-METHOXY-2-HYDROXYPHENYL)ETHANONE', '2-HYDROXY-4-METHOXYPHENYL METHYL KETONE', '2-HYDROXY-4-METHOXYACETOPHENONE (4,4,4-D3)', 'Paeonol (Peonol)', 'PAEONOL [INCI]', '1-[2-hydroxy-4-(methyloxy)phenyl]ethanone', 'Spectrum2_001981', 'Spectrum3_001686', 'PAEONOL [WHO-DD]', '2-Acetyl-5-methoxy-phenol', 'CBiol_000986', 'BSPBio_003212', 'MLS006011902', 'SPECTRUM1601021', 'SPBio_002161', 'SCHEMBL1449478', 'DTXSID1022059', 'KBio3_002432', '4-methoxy 2-hydroxy acetophenone', 'HMS3656E07', 'HMS3884J13', '2`-Hydroxy-4`-methoxyacetophenone', 'HY-N0159', 'BDBM50310718', 'CCG-39471', 'ICCB4_000282', 'NSC401442', 's2339', 'AKOS000119646', 'AC-7982', 'SDCCGMLS-0066845.P001', '1-(2-hydroxy-4-methoxyphenyl)-ethanone', 'NCGC00095977-01', 'NCGC00095977-02', 'NCGC00095977-03', ""2'-Hydroxy-4'-methoxyacetophenone, 99%"", 'AS-15489', 'SMR000112386', 'SY013508', '1-(2-Hydroxy-4-methoxyphenyl)ethanone #', '1-(4-Methoxy-2-hydroxy-phenyl)-ethanone', '1-(2-hydroxy-4-methoxyphenyl)ethane-1-one', 'AM20040702', 'H0789', 'NS00033267', 'quinuclidin-3-one oxime hydrochloride;Paeonol', 'SW219250-1', 'EN300-17920', 'A830551', ""Acetophenone, 2'-hydroxy-4'-methoxy-(7CI,8CI)"", 'SR-05000002397', 'Q-100626', 'Q7124105', 'SR-05000002397-1', 'BRD-K94239562-001-02-2', 'BRD-K94239562-001-03-0', 'Z57101020', '2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark -methoxyacetophenone', '2 inverted exclamation marka-Hydroxy-4 inverted exclamation marka-methoxyacetophenone', 'InChI=1/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H', 'ACT07801', 'BBL012127', 'STK078097', 'FT-0602529', 'FT-0618875', 'PAEONOL', 'Paeonol', '552-41-0']"	166.062994	0.6238699999999999	missing	mcebio	pluskal_mce_1D2_L3_id
FAEKWTJYAYMJKF-QHCPKHFHSA-N	FAEKWTJYAYMJKF	CCOc1c(C(=O)O)ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)c1	CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1	Repaglinide	['Repaglinide', '135062-02-1', 'Prandin', 'NovoNorm', 'GlucoNorm', 'AG-EE 623 ZW', 'AG-EE 388 ZW', 'Repaglinidum', 'Repaglinida', 'Repaglinidum [INN-Latin]', 'Repaglinida [INN-Spanish]', 'AGEE-623ZW', '(S)-2-Ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoic acid', 'Surepost', 'Reglin', 'C27H36N2O4', 'AG-EE 623ZW', 'AG-EE-623ZW', 'NSC-759893', 'UNII-668Z8C33LU', 'AG-EE-623-ZW', 'DTXSID3023552', 'A10BX02', '668Z8C33LU', '(S)-(+)-2-Ethoxy-4-[N-[1-(2-piperidinophenyl)-3-methyl-1-butyl]aminocarbonylmethyl]benzoic acid', '2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid', 'CHEMBL1272', '(+)-2-Ethoxy-alpha-(((S)-alpha-isobutyl-o-piperidinobenzyl)carbamoyl)-p-toluic acid', '(S)-2-ethoxy-4-(2-(3-methyl-1-(2-(piperidin-1-yl)phenyl)butylamino)-2-oxoethyl)benzoic acid', 'CHEBI:8805', 'DTXCID603552', '(-)-Repaglinide', 'Repaglinide [USAN:USP:INN:BAN]', 'MFCD00906179', '2-ethoxy-4-({[(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]carbamoyl}methyl)benzoic acid', 'NSC 759893', 'NCGC00016978-01', 'Repaglinide [USAN]', 'repa-glinide', 'CAS-135062-02-1', 'Repaglinidum (INN-Latin)', 'Repaglinida (INN-Spanish)', 'REPAGLINIDE (MART.)', 'REPAGLINIDE [MART.]', 'REPAGLINIDE (USP-RS)', 'REPAGLINIDE [USP-RS]', 'Benzoic acid, 2-ethoxy-4-(2-((3-methyl-1-(2-(1-piperidinyl)phenyl)butyl)amino)-2-oxoethyl)-, (S)-', 'Actulin', 'REPAGLINIDE (EP MONOGRAPH)', 'REPAGLINIDE [EP MONOGRAPH]', 'REPAGLINIDE (USP MONOGRAPH)', 'REPAGLINIDE [USP MONOGRAPH]', 'Repaglinide (USAN:USP:INN:BAN)', '(+)-repaglinide', '(S)-2-ETHOXY-4-(2-(METHYL-1-(2-(1-PIPERIDINYL)PHENYL)BUTYLAMINO)-2-OXOETHYL)-BENZOIC ACID', '2-ethoxy-4-(2-{[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino}-2-oxoethyl)benzoic acid', 'SMR000466305', 'Prandin (TN)', 'Repaglinide (JAN/USP/INN)', 'AG-EE-623 ZW', 'AG-EE-388', 'Repaglinide,(S)', 'SMP-508', 'Surepost (TN)', '(S)-2-Ethoxy-4-[2-[[3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]amino]-2-oxoethyl]benzoic acid', 'BJX', 'Repaglinide- Bio-X', 'NN-623', '(S)-2-ethoxy-4-(2-((3-methyl-1-(2-(1-piperidinyl)-phenyl)butyl)amino)-2-oxoethyl)-benzoic acid', '2-Ethoxy-4-[2-[[(1S)-3-Methyl-1-[2-(1-Piperidinyl)Phenyl]Butyl]Amino]-2-Oxoethyl]Benzoic Acid', '111GE012', 'REPAGLINIDE [MI]', 'Prestwick0_001046', 'Prestwick1_001046', 'Prestwick2_001046', 'Prestwick3_001046', 'REPAGLINIDE [INN]', 'REPAGLINIDE [JAN]', 'REPAGLINIDE [VANDF]', '(S)-2-Ethoxy-4-(2-((methyl-1-(2-(1-piperidinyl)phenyl)butyl)amino)-2-oxoethyl)-benzoic acid', 'SCHEMBL16137', 'BSPBio_000972', 'REPAGLINIDE [WHO-DD]', '2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid', 'MLS000759407', 'MLS001076684', 'MLS001424111', 'MLS006011560', 'BIDD:GT0338', 'SPBio_002906', 'REPAGLINIDE [EMA EPAR]', 'BPBio1_001070', 'GTPL6841', 'REPAGLINIDE [ORANGE BOOK]', 'Repaglinide for system suitability', 'HMS1571A14', 'HMS2051N08', 'HMS2094C07', 'HMS2098A14', 'HMS2231M21', 'HMS3414D09', 'HMS3678D09', 'HMS3715A14', 'Pharmakon1600-01506035', 'BCP04250', 'Tox21_110721', 'AC-726', 'BDBM50153520', 'HB1106', 'NSC759893', 's1426', 'AKOS005561792', 'Repaglinide, >=98% (HPLC), solid', 'BS-1010', 'CCG-101013', 'CS-0979', 'DB00912', 'NC00263', 'NCGC00016978-02', 'NCGC00016978-04', 'NCGC00016978-05', 'NCGC00016978-15', 'BR164332', 'HY-15209', 'SBI-0206942.P001', 'AB00514019', 'AM20090697', 'R0179', 'SW197344-4', 'C07670', 'D00594', 'F15001', 'AB00514019-09', 'AB00514019_10', 'AB00514019_11', 'A806877', 'SR-01000759404', 'Q-201663', 'Q2195995', 'SR-01000759404-4', 'BRD-K82846253-001-03-0', 'Z1501485370', 'Repaglinide, European Pharmacopoeia (EP) Reference Standard', 'Repaglinide, United States Pharmacopeia (USP) Reference Standard', '(s)-(+)-2-ethoxy-4-(2-oxo-2-[(alpha-isobutyl-2-piperidinobenzyl)amino]ethyl)-benzoic acid', '(S)-2-Ethoxy-4-(2-(3-methyl-1-(2-piperidinophenyl)butylamino)-2-oxoethyl)benzoic  acid', 'Repaglinide for system suitability, European Pharmacopoeia (EP) Reference Standard', '(+)-2-ETHOXY-.ALPHA.-(((S)-.ALPHA.-ISOBUTYL-O-PIPERIDINOBENZYL)CARBAMOYL)-P-TOLUIC ACID', '(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-carboxy-butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pe;(S)-2-Ethoxy-4-[2-[[3-methyl-1-[2-(1-piperidyl)phenyl]butyl]amino]-2-oxoethyl]benzoic Acid', '(S)-2-Ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoicacid', '(S)-2-Ethoxy-4-[2-[[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]benzoic Acid', '(S)-2-Ethoxy-4-[N-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-aminocarbonylmethyl]-benzoic acid', '2-Ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]benz oic acid', '2-Ethoxy-4-{[(S)-3-methyl-1-(2-piperidin-1-yl-phenyl)-butylcarbamoyl]-methyl}-benzoic acid', 'Benzoic Acid, 2-ethoxy-4-(2-((3-methyl-1-(2-(1-piperidinyl)phenyl)butyl)amino)-2-oxoethyl)-,(S)-', 'Benzoic acid, 2-ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-', 'STK629501', 'Repaglinide', 'Repaglinide', '135062-02-1']	452.267508	4.212750000000003	both	mcebio	pluskal_mce_1D2_L3_id
DREIJXJRTLTGJC-JQCLMNFQSA-N	DREIJXJRTLTGJC	NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2	NC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2	Peficitinib	['Peficitinib', '944118-01-8', 'ASP015K', 'Peficitinib free base', 'ASP-015K', 'JNJ-54781532', 'HPH1166CKX', '944118-01-8 (free base)', 'PeficitinibASP015K,JNJ-54781532', '4-(((1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl)amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', '4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', '4-((Trans-5-hydroxyadamantan-2-yl)amino)-1H-pyrrolo(2,3-b)pyridine-5-carboxamide', '4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', 'Peficitinib [USAN:INN]', 'UNII-HPH1166CKX', 'ASP 015K', '4-[(trans-5-Hydroxyadamantan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', '9T6', 'Peficitinib [USAN]', 'PEFICITINIB [INN]', 'Peficitinib (USAN/INN)', 'PEFICITINIB [WHO-DD]', 'GTPL8315', 'SCHEMBL1154418', 'SCHEMBL1154421', 'SCHEMBL4447032', 'SCHEMBL9990240', 'SCHEMBL9990248', '4-((5-hydroxy-2-adamantyl)amino)-1H-pyrrolo(2,3-b)pyridine-5-carboxamide', 'CHEMBL3137308', 'CHEMBL4536840', 'SCHEMBL17645135', 'DTXSID701111132', 'DTXSID801319101', 'AMY42225', 'BCP18465', 'BDBM50124208', 'PEFICITINIB HYDROBROMIDE [JAN]', 'CS-5393', 'DB11708', 'HY-19568', 'MS-24878', 'ASP015K; JNJ-54781532', 'NS00073757', 'D10653', 'A916728', 'Q27088288', '4-((ANTI-5-HYDROXYADAMANTAN-2-YL)AMINO)-1H-PYRROLO(2,3-B)PYRIDINE-5-CARBOXAMIDE', '1H-Pyrrolo(2,3-b)pyridine-5-carboxamide, 4-((5-hydroxytricyclo(3.3.1.13,7)dec-2-yl)amino)-, stereoisomer', '4-(((1R,2s,3S,5s,7s)-5-hydroxyadamantan-2-yl)amino)-1H-pyrrolo(2,3-b)pyridine-5-carboxamide', '944134-74-1', 'Stereoisomer of 4-[(5-hydroxytricyclo[3.3.1.13,7]dec-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', 'Peficitinb (ASP015K, JNJ-54781532)', 'Peficitinib', 'Peficitinib', '944118-01-8']	326.174276	1.1495599999999997	positive	mcebio	pluskal_mce_1D2_L3_id
AGBQKNBQESQNJD-UHFFFAOYSA-N	AGBQKNBQESQNJD	O=C(O)CCCCC1CCSS1	O=C(O)CCCCC1CCSS1	thioctic acid	"['thioctic acid', 'dl-Thioctic acid', '1077-28-7', 'alpha-Lipoic acid', 'lipoic acid', '5-(1,2-Dithiolan-3-yl)pentanoic acid', 'DL-alpha-Lipoic acid', '1,2-dithiolane-3-pentanoic acid', 'alpha Lipoic Acid', 'Biletan', '6,8-Thioctic acid', '62-46-4', 'Thioctacid', 'DL-6,8-Thioctic acid', 'dl-Lipoic acid', '6-Thioctic acid', 'Lipothion', 'Liposan', 'Thioctsan', 'Tioctacid', 'Rac-lipoate', '1,2-Dithiolane-3-valeric acid', '6,8-Dithiooctanoic acid', 'alpha-Liponsaeure', 'DL-6-Thioctic acid', 'Thioctic acid dl-form', 'alpha-liponic acid', 'Thioktsaeure', 'Tioctidasi', '(RS)-Lipoic acid', '5-(dithiolan-3-yl)pentanoic acid', '5-(1,2-Dithiolan-3-yl)valeric acid', 'espa-lipon', 'Acetate-replacing factor', '6,8-Thiotic acid', 'Thioctansaeure', '5-(Dithiolan-3-yl)valeric acid', '(+-)-Lipoic acid', '6-Thiotic acid', '.alpha.-Lipoic acid', 'DL-1,2-Dithiolane 3-valeric acid', 'thioctate', 'Thioctic acid [JAN]', 'Thioctsaeure', 'Thiocacid', 'Thioctan', 'liponic acid', 'Thiooctic acid', 'Lip(S2)', 'DL-.alpha.-Lipoic acid', 'Acidum thiocticum', '(+/-)-1,2-Dithiolane-3-pentanoic acid', 'A-lipoicum acidum', 'DL-1,2-Dithiolane-3-valeric acid', 'lipoate', 'MFCD00005474', 'NSC 90788', 'Lipoic acid, alpha', 'Lipoic acid, dl-', 'NSC 628502', '(+-)-1,2-Dithiolane-3-pentanoic acid', '.alpha.-Liponic acid', 'CHEBI:16494', 'C8H14O2S2', 'DL-1,2-Dithiolan-3-valeriansaeure', '(.+-.)-Lipoic acid', 'NSC-90788', '(RS)-.alpha.-Lipoic acid', '5-[3-(1,2-dithiolanyl)]pentanoic acid', 'CHEMBL33864', 'Tioctic Acid', 'DTXSID7025508', '(.+-.)-.alpha.-Lipoic acid', '73Y7P0K73Y', '1,2-DITHIOLANE-3-VALERIC ACID, (+-)-', 'NSC90788', 'NSC-628502', 'Thioctic acid (JAN)', 'NCGC00016032-06', 'Protogen A', 'DTXCID705508', 'Thioktsaeure [German]', 'biomolipon', 'duralipon', 'Alipure', 'AlphaLipogamma', 'Thiotacid', 'biomo lipon', 'espa lipon', 'Alpha Lipogamma', 'Alpha-Lipogamma', 'Pyruvate oxidation factor', 'DL-Thiocticacid', 'Pleomix Alpha', 'Thioctacide T', 'Verla Lipon', 'AlphaLipon Stada', 'Alpha Lippon AL', 'alpha-Liponsaeure [German]', 'Alpha Lipon Stada', 'Alpha-Lipon Stada', 'Liponsaureratiopharm', 'alpha-lipon 300', 'SMR000058198', 'CAS-1077-28-7', 'Liponsaure-ratiopharm', '(+-)-Thioctic acid', '5-(3-(1,2-DITHIOLANYL))PENTANOIC ACID', 'alpha Liponsaure von ct', 'Tioctidasi acetate replacing factor', '(R)-(+)-alpha-Lipoic acid;R-(+)-Thioctic acid', 'SR-01000737460', 'DL-6,8-DITHIOOCTANOIC ACID', '(RS)-alpha-Lipoic acid', 'EINECS 200-534-6', 'EINECS 214-071-2', '(+-)-alpha-lipoic acid', 'BRN 0081853', 'BRN 0122410', 'UNII-73Y7P0K73Y', 'Alphalipoic-acid', 'a-lipoic acid', 'DL-1,2-Dithiolan-3-valeriansaeure [German]', 'Thioctic acid [INN:BAN:JAN]', 'HSDB 7818', 'D,L-Lipoic acid', 'Thiotomin (TN)', 'D,L-Thioctic acid', 'lipoic acid (LA)', 'alpha -Lipoic Acid', 'rac ?-Lipoic Acid', '(RS)-thioctic acid', 'LIPOIC-ACID', 'rac alpha-Lipoic Acid', '()-alpha-Lipoic acid', 'Spectrum_001618', '5-(1,2-dithiolan-3-yl)-pentanoate', 'Thioctic acid, dl-form', 'R-(+)-alpaLipoic acid', '1,2-Dithiolane-3-pentanoic acid, (+-)-', 'Spectrum2_001605', 'Spectrum3_001188', 'Spectrum4_000217', 'Spectrum5_001298', '(S)-(-)-Thiocticacid', '(+/-)-a-Lipoic acid', 'cid_864', '(.+-.)-Thioctic acid', 'Lipoic acid, alpha [NF]', 'bmse000542', 'Epitope ID:150922', '(.+/-.)-Lipoic acid', 'THIOCTIC ACID [MI]', 'R)-(+)-alpha-Lipoic acid', 'SCHEMBL51065', 'BSPBio_002835', 'KBioGR_000853', 'KBioSS_002098', 'THIOCTIC ACID [HSDB]', 'THIOCTIC ACID [INCI]', '5-19-07-00237 (Beilstein Handbook Reference)', 'MLS000069736', 'MLS001332379', 'MLS001332380', 'MLS002153365', 'DivK1c_000912', 'SPECTRUM1503941', 'SPBio_001609', 'THIOCTIC ACID [MART.]', 'THIOCTIC ACID [WHO-DD]', 'BDBM10515', 'HMS502N14', 'HY-N0492R', 'KBio1_000912', 'KBio2_002098', 'KBio2_004666', 'KBio2_007234', 'KBio3_002335', 'A-LIPOICUM ACIDUM [HPUS]', 'ALPHA LIPOIC ACID [VANDF]', 'ALPHA-LIPOIC ACID [VANDF]', 'NINDS_000912', 'thioctic acid (alpha-lipoic acid)', 'HMS1922M22', 'HMS3649H08', 'HMS3885I16', 'Pharmakon1600-01503941', 'THIOCTIC ACID, (+/-)-', 'ALPHA LIPOIC ACID [USP-RS]', 'BCP13221', 'BCP14048', 'BCP18944', 'HY-N0492', 'THIOCTIC ACID DL-FORM [MI]', 'Tox21_110285', 'Tox21_201808', 'Tox21_303092', 'AC7875', 'BBL013878', 'CCG-39063', 'dl-1,2-Dithiolane-3-pentanoic acid', 'NSC628502', 'NSC758651', 's3996', 'STK801969', 'THIOCTIC ACID [EP MONOGRAPH]', '()-1,2-Dithiolane-3-pentanoic acid', 'AKOS000121582', 'AKOS016339634', 'Tox21_110285_1', 'AB09328', 'AM84329', 'CS-4370', 'KS-1322', 'NSC-758651', 'SB49517', 'IDI1_000912', 'ALPHA LIPOIC ACID [USP IMPURITY]', 'NCGC00016032-02', 'NCGC00016032-03', 'NCGC00016032-04', 'NCGC00016032-05', 'NCGC00016032-07', 'NCGC00016032-08', 'NCGC00016032-09', 'NCGC00016032-11', 'NCGC00016032-14', 'NCGC00090872-01', 'NCGC00090872-02', 'NCGC00090872-03', 'NCGC00090872-04', 'NCGC00090872-05', 'NCGC00256970-01', 'NCGC00259357-01', '(+/-)-alpha-Lipoic acid, >=98.0%', '.ALPHA.-LIPOIC ACID, (+/-)-', 'AC-22673', 'BP-31070', 'NCI60_042014', 'R)-(+)-|A-Lipoic acid OOEthyAoEthAEa', 'R-(+)-1,2-Dithiolane-3-pentanoic acid', 'SY010902', '(R)-(+)-(c) paragraph sign-Lipoic acid', 'SBI-0051871.P002', '5-(1,2-Dithiolan-3-yl)pentanoic acid #', 'DB-050522', '1,2-Dithiolane-3-valeric acid, (.+-.)-', 'CS-0694773', 'L0058', 'NS00001602', '1,2-Dithiolane-3-pentanoic acid, (.+-.)-', '1,2-Dithiolane-3-valeric acid, (.+/-.)-', 'EN300-17612', '1,2-Dithiolane-3-pentanoic acid, (.+/-.)-', 'C00725', 'D00086', 'AB00052393_09', 'A801751', 'Q312229', '1,2-Dithiolane-3-pentanoic acid, (+-)- (9CI)', 'J-002007', 'J-520421', 'SR-01000737460-2', 'SR-01000737460-6', '5-((3RS)-1,2-DITHIOLAN-3-YL)PENTANOIC ACID', 'Z56969297', 'F2191-0208', '.DELTA.-(3-(1,2-DITHIACYCLOPENTYL))PENTANOIC ACID', 'Thioctic acid, European Pharmacopoeia (EP) Reference Standard', '(+/-)-alpha-Lipoic acid, BioReagent, cell culture tested, >=99%', '(+/-)-alpha-Lipoic acid, synthetic, >=99% (titration), powder', '1,2-Dithiolane-3-pentanoic acid; 5-(1,2-Dithiolan-3-yl)valeric acid', 'Alpha Lipoic Acid, United States Pharmacopeia (USP) Reference Standard', '(R)-(+)-1,2-Dithiolane-3-pentanoic acid; R-(+)-Thioctic acid; R-(+)-alpha-Lipoic acid', ""AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark?-Lipoic Acid"", 'Thioctic acid containing impurity B, European Pharmacopoeia (EP) Reference Standard', 'Thioctic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Thioctic Acid;1,2-Dithiolane-3-pentanoic acid;5-(1,2-Dithiolan-3-yl)valeric acid', '(+/-)-alpha-Lipoic acid', '5-(1,2)Dithiolan-3-yl-pentanoic acid', '5-[1,2]Dithiolan-3-yl-pentanoic acid', 'Alpha Lipoic', 'alpha-lipoic-acid', 'DL-a-Lipoic acid', '(+/-)-?-Lipoic acid', 'ACT14091', 'ALBB-030318', '( inverted exclamation markA)-a-Lipoic acid', 'FT-0622068', 'FT-0625429', 'FT-0670812', 'FT-0670813', '(+/-)?-?1,2-?Dithiolane-?3-?Pentanoic Acid', 'α-Lipoic Acid', 'Thioctic acid; (±)-α-Lipoic acid; DL-α-Lipoic acid', 'thioctic acid', 'α-Lipoic Acid', '1077-28-7']"	206.043522	2.7851000000000017	missing	mcebio	pluskal_mce_1D2_L3_id
KYYIDSXMWOZKMP-UHFFFAOYSA-N	KYYIDSXMWOZKMP	CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1	CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1	Desvenlafaxine	['Desvenlafaxine', '93413-62-8', 'O-Desmethylvenlafaxine', '4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenol', '4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol', 'O-desmethyl venlafaxine', 'Khedezla', 'Newven', 'D-veniz', 'Mdd-xr', 'DVS 233', 'O-Desvenlafaxine', 'd,l-O-Desmethylvenlafaxine', 'UNII-NG99554ANW', 'D,L-O-Desmethyl Venlafaxine', 'NG99554ANW', 'Desvenlafaxine (INN)', 'Desvenlafaxine [INN]', 'HSDB 7993', 'CHEBI:83527', 'Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-', 'EC 700-516-2', '93413-62-8 (free base)', '1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexanol', 'Phenol, 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-', 'ODV', 'Desvenlafaxine [INN:BAN]', 'DESVENLAFAXINE (USP-RS)', 'DESVENLAFAXINE [USP-RS]', 'D,L-O-Desmethyl Venlafaxine-d6 (100 mug/mL in Methanol)', 'DESVENLAFAXINE (USP MONOGRAPH)', 'DESVENLAFAXINE [USP MONOGRAPH]', 'Venlafaxine O-Desmethyl', 'desvenlafaxinum', 'Desvenlafaxina', 'Khedezla (TN)', 'O-Desmethylvenlafaxine; 4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol; D-VENIZ; DVS 233; Desvenlafaxine; Pristiq', 'O-DESMETHYLVENLAFAXINE (ODV)', 'O-desmethyl-venlafaxine', 'DESVENLAFAXINE [MI]', 'CHEMBL1118', 'D,L O-Desmethyl Venlafaxine', 'SCHEMBL34864', 'MLS006010042', 'DESVENLAFAXINE [VANDF]', 'GTPL7158', 'DESVENLAFAXINE [WHO-DD]', 'BDBM86748', 'DTXSID40869118', 'N06AX23', 'HMS3652K16', 'HMS3885F05', 'AMY15413', 'BCP28517', 'HY-B0602', 'DESVENLAFAXINE [ORANGE BOOK]', 'MFCD00871934', 'PDSP1_001804', 'PDSP2_001787', 's4113', 'AKOS015896311', 'CCG-267081', 'DB06700', 'DS-1282', 'SB17444', 'NSC_6918664', 'NCGC00345883-04', 'NCGC00345883-07', 'SMR004701214', 'O-Desmethylvenlafaxine, analytical standard', 'O-Desmethylvenlafaxine, 1mg/ml in Methanol', 'CAS_386750-22-7', 'D5598', 'FT-0654519', 'FT-0666245', 'FT-0666246', 'NS00000330', 'SW219514-2', 'O-Desmethylvenlafaxine 0.1 mg/ml in Methanol', 'D07793', 'AB01563022_01', 'EN300-7353726', 'A844583', 'Q2419445', 'D,L-O-Desmethyl Venlafaxine (100 ug/mL in Methanol)', 'Venlafaxine O-desmethyl 100 microg/mL in Acetonitrile', 'Z1741977125', '1-[2-dimethylamino-1-(4-hydroxyphenyl)ethyl]cyclohexanol', '4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)-ethyl)phenol', '4-[2-(dimethylamino)-1-(1-oxidanylcyclohexyl)ethyl]phenol', '4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol #', '(RS)-1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexanol', '(S)-Desmethyl Venlafaxine D6', '4-[2-dimethylamino-1-(1-hydroxycyclohexyl)ethyl]phenol', 'R-(-)-O-Desmethyl-Venlafaxine', 'S-(+)-O-Desmethyl-Venlafaxine', 'D,L-O-Desmethyl Venlafaxine-[d6]', '4-[2-Dimethyamino-1-(1-hydroxycyclohexyl)ethyl]phenol', '386750-22-7', 'Desvenlafaxine (succinate hydrate)', 'Pristiq', 'Desvenlafaxine succinate hydrate', 'Desvenlafaxinesuccinatemonohydrate', 'Desvenlafaxine Succinate [USAN]', 'DVS-233', 'Wy-45233', 'ZB22ENF0XR', 'butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate', '386750-22-7 (Succinate hydrate)', 'O-desmethylvenlafaxine Succinate Monohydrate', '4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenol succinate hydrate', 'Desvenlafaxine succinate (USAN)', 'Desvenlafaxine succinate hydrate (JAN)', 'Butanedioic acid, compound with 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenol (1:1), monohydrate', 'DESVENLAFAXINE SUCCINATE HYDRATE [JAN]', 'UNII-ZB22ENF0XR', 'Desvenlafaxine Succinate Monohydrate (O-Desmethylvenlafaxine Succinate Monohydrate)', '1-((1RS)-2-(Dimethylamino)-1-(4-hydroxyphenyl)ethyl)cyclohexanol hydrogen butanedioate monohydrate', '1-[(1RS)-2-(Dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexanol hydrogen butanedioate monohydrate', 'Pristiq (TN)', 'Wy 45233', 'SCHEMBL1278407', 'HY-B0602A', 'DTXSID70959511', 'HMS3747G15', 'BCP11463', 'AKOS015900144', 'CS-4101', 'DESVENLAFAXINE SUCCINATE [MART.]', 'DESVENLAFAXINE SUCCINATE [USP-RS]', 'AC-32770', 'FT-0700582', 'DESVENLAFAXINE SUCCINATE [ORANGE BOOK]', 'PF-05212375', 'D02570', 'DESVENLAFAXINE SUCCINATE [USP MONOGRAPH]', 'DESVENLAFAXINE SUCCINATE MONOHYDRATE [MI]', 'DESVENLAFAXINE SUCCINATE MONOHYDRATE [WHO-DD]', 'Q27295245', 'O-Desmethylvenlafaxine succinate hydrate', 'Desvenlafaxine', 'Desvenlafaxine (succinate hydrate)', '386750-22-7']	263.188529	2.2154800000000003	positive	mcebio	pluskal_mce_1D2_L3_id
KMSCNWHRNILNRJ-JNRWAQIZSA-N	KMSCNWHRNILNRJ	CC(C)CC(NC(=O)C(CO)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	245329-02-6	['245329-02-6', 'L-Phenylalanyl-L-seryl-L-leucyl-L-leucyl-L-arginyl-L-tyrosinamide', 'FSLLRY-NH2 TFA', '(Phe1,Ser2,Tyr6)-PAR-1 (1-6) amide (human)', 'CHEMBL2431725', '(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide', 'FSLLRY-amide', 'Phe-Ser-Leu-Leu-Arg-Tyr-NH2', 'C39H60N10O8', 'BDBM50440871', 'HB3309', 'AKOS024458326', 'DB-230591', 'G13480', 'FSLLRY-NH2 (modifications: Tyr-6 = C-terminal amide)', '(S)-N-((S)-1-Amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-2-((S)-2-((S)-2-((S)-2-((S)-2-amino-3-phenylpropanamido)-3-hydroxypropanamido)-4-methylpentanamido)-4-methylpentanamido)-5-guanidinopentanamide', 'FSLLRY-NH2', 'FSLLRY-NH2 (TFA)', '245329-02-6 (free base)', 'MS-31701', 'S9915', 'FSLLRY-NH2 TFA(245329-02-6 free base)', '245329-02-6', 'FSLLRY-NH2 (TFA)', None]	796.459559	-2.0197300000000045	both	mcebio	pluskal_mce_1D2_L3_id
HXPXUNQUXCHJLL-LZQQOHPBSA-N	HXPXUNQUXCHJLL	CC(C)=CCCC1(C)CCC2(C)C3CCC4(C)C(C)C(=O)CCC4C3(C)CCC2(C)C1	CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1	Shionone	['Shionone', '10376-48-4', 'D:A-Friedo-18,19-secolup-19-en-3-one', 'BT0AMD31UB', 'Shionon', '(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one', 'UNII-BT0AMD31UB', 'SHIONONE [MI]', 'CHEBI:63459', 'HY-N0829', 'MFCD06799428', 'AKOS030573546', 'AC-35082', 'D-Homo-5.alpha.-androstan-17-one, 3.alpha.,5,8,17a.beta.-tetramethyl-3-(4-methyl-3-pentenyl)-', 'MS-27538', 'CS-0009860', 'C17966', 'Q27132632', '(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one', '2(1H)-CHRYSENONE, HEXADECAHYDRO-1,4B,6A,8,10A,12A-HEXAMETHYL-8-(4-METHYL-3-PENTEN-1-YL)-, (1R,4AS,4BS,6AS,8R,10AR,10BS,12AS)-', '2(1H)-CHRYSENONE, HEXADECAHYDRO-1,4B,6A,8,10A,12A-HEXAMETHYL-8-(4-METHYL-3-PENTENYL)-, (1R-(1.ALPHA.,4A.BETA.,4B.ALPHA.,6A.BETA.,8.BETA.,10A.ALPHA.,10B.BETA.,12A.ALPHA.))-', 'FT-0697220', 'Shionone', 'Shionone', '10376-48-4']	426.386166	8.767200000000004	missing	mcebio	pluskal_mce_1D2_L4_id
UJLAWZDWDVHWOW-YPMHNXCESA-N	UJLAWZDWDVHWOW	CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1	Tofacitinib	['Tofacitinib', 'Tasocitinib', '477600-75-2', '3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'CP-690550', 'CP 690550', '1259404-17-5', 'rac-Tofacitinib', 'CP-690,550', 'Cp-690 free base', 'tofacitinibum', 'Tofacitinib (CP-690550,Tasocitinib)', '3-((3R,4R)-rel-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'UNII-87LA6FU830', 'Tofacitinib [USAN]', 'CP690550', 'CHEBI:71200', '87LA6FU830', 'CP-690550 FREE BASE', 'CP-690,550 FREE BASE', '(+)-TOFACITINIB', '3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile', 'CP690,550', 'CHEMBL221959', 'CP-690-550', 'HSDB 8311', 'DTXSID90197271', 'racemic-Tasocitinib', '477600-75-2 (free base)', 'Tofacitinib (USAN)', '3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', '3-[(3R,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile', '3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo(2,3-d)pyrimidin-4-yl-, (3R,4R)-', 'C16H20N6O', 'MFCD11035919', '3-[(3R*,4R*)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile', '3-{(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', 'Tofacitinib [USAN:INN]', '3eyg', '3fup', '3lxk', '4oti', '3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile', 'MI1', 'TOFACITINIB [MI]', 'TOFACITINIB [INN]', 'TOFACITINIB [VANDF]', 'JAK inhibitors: tofacitinib', 'TOFACITINIB [WHO-DD]', 'SCHEMBL322753', 'Tofacitinib (CP-690550)', 'GTPL5677', 'AMY3992', 'DTXCID00119762', 'EX-A205', 'L04AA29', 'UJLAWZDWDVHWOW-YPMHNXCESA-N', 'BCPP000274', 'BDBM50193995', 'NSC782351', 'NSC800953', 's2789', 'AKOS005145814', 'AKOS005258733', 'AC-8193', 'BCP9000550', 'CCG-264998', 'CS-0050', 'DB08895', 'GS-6106', 'NSC-782351', 'NSC-800953', 'NCGC00229511-02', 'NCGC00229511-04', 'NCGC00229511-10', 'NCGC00229511-25', 'NCGC00244463-01', 'Tofacitinib (CP-690550, Tasocitinib)', 'HY-40354', 'A7301', 'NS00069315', 'CP- 690 550', 'D09970', 'AB01565786_02', 'EN300-1718468', 'AR-270/43507983', 'J-524314', 'Q3530324', 'BRD-K31283835-001-01-9', 'BRD-K31283835-048-04-4', '(3R,4R)-3-{4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', '(3R,4R)-4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidine propanenitrile', '1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3R,4R)-', '1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-beta-OXO-, (3R,4R)-', '3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile citrate', '3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile', '3-{(3R,4R)-4-methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]piperidin-1-yl}-3-oxo-propionitrile', '3-{(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', '3-{4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}-3-oxopropanenitrile', 'Tofacitinib;3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', '3-((3R,4R)-4-Methyl(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yi)Amino)Piperidin-1-Yl-3-Oxopropaneni', 'Tasocitinib; CP-690550', 'Tofacitinib', 'Tofacitinib', '477600-75-2']	312.169859	0.7357499999999997	positive	mcebio	pluskal_mce_1D2_L4_id
XQDCKJKKMFWXGB-UHFFFAOYSA-N	XQDCKJKKMFWXGB	COc1cc(O)c2c(c1)oc(=O)c1c2oc2cc(O)c(O)cc21	COc1cc(O)c2c(c1)oc(=O)c1c2oc2cc(O)c(O)cc21	Wedelolactone	['Wedelolactone', '524-12-9', '7-Methoxy-5,11,12-trihydroxycoumestan', '7-Methoxy-5,11,12-trihydroxy-coumestan', '1,8,9-Trihydroxy-3-methoxycoumestan', 'CHEMBL97453', '0K6L725GNS', 'CHEBI:10037', '1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one', '1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one', 'MFCD07778564', '5,11,12-Trihydroxy-7-methoxycoumestan', '1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one', '6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,8,9-trihydroxy-3-methoxy-', '1,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c]chromen-6-one', 'UNII-0K6L725GNS', '1,8,9-TRIHYDROXY-3-METHOXY-6H-(1)BENZOFURO(3,2-C)CHROMEN-6-ONE', 'IKK Inhibitor II', 'SCHEMBL601220', 'GTPL5551', 'DTXSID60200408', 'Wedelolactone, analytical standard', '1,8,9-trihydroxy-3-methoxy-benzofuro[3,2-c]chromen-6-one', 'HMS2043P19', 'BCP19859', 'HY-N0551', 'BDBM50096619', 'HB4124', 'LMPK12090046', 's9042', 'AKOS015897173', 'CCG-208289', 'SMP2_000112', 'NCGC00163667-01', 'NCGC00163667-02', 'NCGC00163667-03', 'Wedelolactone, >=98% (HPLC), powder', 'AC-34562', 'LS-14463', 'CS-0009079', 'W0015', 'K00058', 'A936784', 'SR-05000002318', 'Q6586709', 'SR-05000002318-2', 'BRD-K53635676-001-01-5', 'BRD-K53635676-001-02-3', 'Wedelolactone; 7-Methoxy-5,11,12-trihydroxy-coumestan', 'B0005-464576', '1,8,9-trihydroxy-3-methoxy-[1]benzoxolo[3,2-c]chromen-6-one', 'Wedelolactone, European Pharmacopoeia (EP) Reference Standard', '1,8,9-Trihydroxy-3-methoxy-benzo[4,5]furo[3,2-c]chromen-6-one', 'FT-0698529', 'A14804', 'Wedelolactone', 'Wedelolactone', '524-12-9']	314.042653	0.5827899999999997	negative	mcebio	pluskal_mce_1D2_L4_id
VWQWXZAWFPZJDA-CGVGKPPMSA-N	VWQWXZAWFPZJDA	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	hydrocortisone hemisuccinate	['hydrocortisone hemisuccinate', 'Hydrocortisone succinate', '2203-97-6', 'Cortisol succinate', 'Hydrocortisone 21-hemisuccinate', 'Hydrocortisone hydrogen succinate', 'Cortisol hemisuccinate', 'Cortisol 21-hemisuccinate', 'Solu-Cortef', 'Hydrocortisone sodium succinate', 'CHEBI:31677', 'NSC-7576', 'Hydroxycortisone succinate', 'Hydrocortisone hemisuccinate anhydrous', 'IHV1VP592V', 'MLS000028530', 'MLS001146928', 'Hydrocortisone succinate [JAN]', 'Cortisol 21-(hydrogen succinate)', 'Flebocortid', 'Solucortef', 'Hycorace', 'Intracort', 'Nordicort', 'Oralsone', 'Solu-Hizon', 'Solu-Glyc', 'SMR000058328', 'Hydrocortisone 21-sodium succinate', '11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 21-succinate', 'EF-Cortelan soluble', 'ORISTAR HCSHS', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid', 'Aacicortisol', 'Aftasome', 'Oralsome', 'Saxizon', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate)', 'NSC9152', 'Hydrocortisone Roussel', 'Hydrocortisone Leurquin', 'NSC-757049', 'NCGC00022248-03', '125-04-2', 'Cortisol, hydrogen succinate', 'Hydrocortisone 21-succinate', 'Hydrocortisonum Hemisuccinatum', 'Cortisol, 21-(hydrogen succinate)', 'EINECS 218-612-3', 'Hydrocortisone 21-(hydrogen succinate)', 'Hydrocortisone 21-he', 'ST075193', 'Opera_ID_1732', 'hydrocortisone-hemisuccinate', 'CHEMBL977', 'UNII-IHV1VP592V', 'SCHEMBL7664', 'Lopac0_000623', 'MLS002207249', 'Hydrokortison-21-Hemisuccinat', '4-((11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy)-4-oxobutanoic acid', 'Hydrocortisone succinate (JP17)', 'DTXSID40872905', 'Pregn-4-ene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11.beta.)-', 'HMS2235G13', 'HMS3259A14', '4-(2-((8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoic acid', 'HY-B1402', 'BDBM50016931', 'LMST02030126', 's5972', 'AKOS015969742', 'AC-6828', 'DB14545', 'GS-6198', 'NC00567', '(11-beta)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypreg-4-ene-3,20-dione', 'Preg-4-ene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11-beta)-', 'HYDROXYCORTISONE SUCCINATE [INCI]', '3-{[2-((1S,10S,11S,15S,17S,2R,14R)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyc lo[8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl)-2-oxoethyl]oxycarbonyl}propanoic acid', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid', 'hydrocortisone 21-hemisuccinate*free acid', 'CS-0013125', 'NS00015393', 'EN300-55845', 'D01442', 'A815861', 'HYDROCORTISONE HYDROGEN SUCCINATE [WHO-DD]', 'Hydrocortisone 21-hemisuccinate, analytical standard', 'W-107508', 'Q27104202', 'HYDROCORTISONE HYDROGEN SUCCINATE [EP MONOGRAPH]', 'Pregn-4-ene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11, 17-dihydroxy-', '(11beta)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypregn-4-ene-3,20-dione', 'Hydrocortisone hydrogen succinate, British Pharmacopoeia (BP) Reference Standard', 'Hydrocortisone hydrogen succinate, European Pharmacopoeia (EP) Reference Standard', 'Pregn-4-ene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11b)-', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-4-oxidanylidene-butanoic acid', '4-{2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid', '4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid', 'Buccalsone', 'Arcocort', 'Corlan', 'Emi-Corlin', 'Hydrocortisone hemisuccinate sodium salt', '83784-20-7', 'Succinic acid hydrocortisone', 'hydrocortisone hemisuccinate', 'Hydrocortisone hemisuccinate', '2203-97-6']	462.225368	2.1973	both	mcebio	pluskal_mce_1D2_L4_id
ZNOLGFHPUIJIMJ-UHFFFAOYSA-N	ZNOLGFHPUIJIMJ	COP(=S)(OC)Oc1cc(C)c([N+](=O)[O-])cc1	COP(=S)(OC)Oc1cc(C)c([N+](=O)[O-])cc1	FENITROTHION	['FENITROTHION', '122-14-5', 'Phenitrothion', 'Methylnitrophos', 'Sumithion', 'Folithion', 'Metathion', 'Nitrophos', 'Oleosumifene', 'Ovadofos', 'Owadofos', 'Owadophos', 'Sumifene', 'Verthion', 'Cekutrothion', 'Metathione', 'Metathionine', 'Accothion', 'Agrothion', 'Akotion', 'Arbogal', 'Falithion', 'Fenitox', 'Metation', 'Novathion', 'Nuvanol', 'Cyfen', 'Cytel', 'Kotion', 'Macbar', 'Mglawik F', 'Folithion ec 50', 'MEP (Pesticide)', 'O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate', 'Pennwalt C-4852', 'Agriya 1050', 'Sumitomo S-1102A', 'Agria 1050', 'Bayer S 5660', 'Oleometathion', 'Sumigran', 'Monsanto CP 47114', 'American cyanamid CL-47,300', 'Bayer 41831', 'O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate', 'Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-nitrophenyl) ester', 'Tionfos 50 LE', 'S 112A', 'Fenitrotion', 'Aceothion', 'Dicofen', 'OMS 43', 'Sumithian', 'Cyten', 'O,O-Dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate', 'Dimethyl 4-nitro-m-tolyl phosphorothionate', 'BAY 41831', 'Metathion E-50', 'ENT 25,715', 'Metathio E-50', 'Metathionine E-50', 'Metation E-50', 'S-1102A', 'Dimethyl 3-methyl-4-nitrophenyl phosphorothionate', 'AC-47300', 'CL 47300', 'CP 47114', 'EI 47300', 'O,O-Dimethyl O-(4-nitro-3-methylphenyl)thiophosphate', 'W8M4X3Y7ZY', 'MEP (Phosphorus insecticide)', 'O,O-Dimetil-O-(3-metil-4-nitro-fenil)-monotiofosfato', 'O,O-Dimethyl-O-(3-methyl-4-nitrofenyl)-monothiofosfaat', 'DTXSID4032613', 'CHEBI:34757', 'Phosphorothioic acid, O,O-dimethyl O-(4-nitro-m-tolyl) ester', 'm-Cresol, 4-nitro-, O-ester with O,O-dimethyl phosphorothioate', 'Super Sumithion', 'Fenitrothion 1000 microg/mL in Toluene', 'Fentrothione', 'Fenition', 'Fenitrothion 10 microg/mL in Cyclohexane', 'Fenitrothion 100 microg/mL in Cyclohexane', 'Fenitrothion 100 microg/mL in Acetonitrile', 'Thiophosphate de O,O-dimethyle et de O-(3-methyl-4-nitrophenyle)', 'Insectigas F', 'O,O-Dimethyl O-4-nitro-m-tolyl thiophosphate', 'Metathionine E50', 'Metation E50', 'Metathion E 50', 'O,O-DiMe O-(3-methyl-4-nitrophenyl) thiophosphate', 'O,O-Dimetil-O-(3-metil-4-nitrofenil) fosforotioato', 'Fenitrothion [BAN]', 'O,O-dimethyl O-(3-methyl-4-nitrophenyl)phosphorothioate', 'O,O-Dimethyl-O-(4-nitro-5-methylphenyl)-thionophosphate', 'Caswell No. 373', 'O,O-Dimethyl-O-(3-methyl-4-nitro-phenyl)-monothiophosphate', 'Fenitrotion (Hungarian)', 'CCRIS 1559', 'HSDB 1590', 'EINECS 204-524-2', 'Fenitrothion [BSI:ISO]', '8057HC', 'UNII-W8M4X3Y7ZY', 'EPA Pesticide Chemical Code 105901', 'BRN 1887367', 'AI3-25715', 'Dimethyl-(3-methyl-4-nitrophenyl)thiophosphate', 'C-9146', 'Dimethyl (3-methyl-4-nitrophenyl) thiophosphate', '3-Methyl-4-nitrophenyl dimethyl phosphorothioate', 'Fenitrothion (MEP)', 'O,O-Dimethyl O-(4-nitro-3-methylphenyl) thiophosphate', 'O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothionate', 'O,O-Dimethyl-O-(3-methyl-4-nitrofenyl)-monothiofosfaat [Dutch]', 'O,O-Dimetil-O-(3-metil-4-nitrofenil) fosforotioato (Portugese)', 'O,O-Dimethyl-O-(4-nitro-5-methylphenyl)-thionophosphat [German]', 'O,O-Dimetil-O-(3-metil-4-nitro-fenil)-monotiofosfato [Italian]', 'Tionofosforan O,O-dwumetylo-O-(3-metylo)-4-nitrofenylowy [Polish]', 'FENITROTHION [MI]', 'O,O-Dimethyl-O-(3-methyl-4-nitro-phenyl)-monothiophosphat [German]', 'FENITROTHION [ISO]', 'FENITROTHION [HSDB]', 'S 5660', 'Thiophosphate de O,O-dimethyle et de O-(3-methyl-4-nitrophenyle) [French]', 'SCHEMBL26916', 'FENITROTHION [MART.]', 'BIDD:ER0336', 'CHEMBL347698', 'DTXCID2012613', 'O,O-Dimethyl-O-(4-nitro-5-methylphenyl)-thionophosphat', 'O,O-Dimethyl-O-(3-methyl-4-nitro-phenyl)-monothiophosphat', 'Tionofosforan O,O-dwumetylo-O-(3-metylo)-4-nitrofenylowy', 'BAY S 5660', 'HY-B1885', 'Tox21_300906', 'MFCD00055407', 'AKOS015907800', 'AKOS040744449', 'KS-5043', 'NCGC00091902-04', 'NCGC00166191-01', 'NCGC00166191-02', 'NCGC00166191-03', 'NCGC00254810-01', 'CAS-122-14-5', 'DB-041652', 'CS-0013949', 'NS00003255', 'H10437', 'Fenitrothion, PESTANAL(R), analytical standard', 'A804852', 'Q417614', 'J-004767', 'dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidenephosphorane', 'methyl 3-methyl-4-nitrophenyl methoxy(sulfanylidene)phosphonite', 'O,O-DIMETHYL O-3-METHYL-4-NITROPHENYL PHOSPHOROTHIOATE', 'dimethoxy-(3-methyl-4-nitro-phenoxy)-sulfanylidene-$l^{5}-phosphane', 'dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane', 'O,O-Dimethyl-(3-methyl-4-nitrophenyl) ester of phosphorothioic acid', 'dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-?^{5}-phosphane', 'AC47300', 'AC 47300', 'FENITROTHION', 'Fenitrothion', '122-14-5']	277.01738	1.90159	missing	mcebio	pluskal_mce_1D2_L4_id
ZJHZBDRZEZEDGB-UHFFFAOYSA-N	ZJHZBDRZEZEDGB	N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1	N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1	Furamidine	"['Furamidine', '73819-26-8', 'DB75', '2,5-bis(4-amidinophenyl)furan', '55368-40-6', ""Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis-"", 'Furamidine Dihydrochloride', ""4,4'-(2,5-Furandiyl)bis(benzenecarboximidamide)"", '08GH1YF0RA', '73819-26-8 (free base)', 'DB75;NSC 305831', 'NSC-305831', ""4,4'-(Furan-2,5-diyl)dibenzimidamide"", '4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide', 'NSC305831', 'DB 75', 'BRN 1435532', 'Furandiamidine', 'UNII-08GH1YF0RA', 'NCIStruc1_001694', 'NCIStruc2_001468', '5-18-07-00177 (Beilstein Handbook Reference)', 'CHEMBL24057', 'SCHEMBL549198', 'DTXSID00224264', '2,5-Bis(4-amidinophenyl)-furan', 'DB-75', 'BDBM50388602', ""Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis-, dihydrochloride"", 'CCG-37385', 'NCGC00014688', 'NCI305831', 'AKOS030254780', 'HY-110137A', 'NCGC00014688-02', 'NCGC00014688-03', 'NCGC00014688-06', 'NCGC00097791-01', 'NCGC00097791-02', 'NCI60_002601', 'DB-202489', 'DB-262847', 'CS-0058706', ""4,4'-(2,5-FURANDIYL)BIS [BENZENECARBOXIMIDAMIDE]"", '4-[5-(4-Carbamimidoylphenyl)-2-furyl ]benzenecarboximidamide', 'BGF', 'Furamidine-d8', '336786-81-3', 'Furamidine (dihydrochloride)', ""4,4'-(Furan-2,5-diyl)dibenzimidamide dihydrochloride"", 'Furamidine HCl', 'db75-dihydrochloride', 'SCHEMBL7734063', 'DTXSID90970703', 'AKOS025147335', 'SB60935', 'MS-26130', 'HY-110137', 'CS-0032994', ""4,4'-(Furan-2,5-diyl)dibenzimidamidedihydrochloride"", 'DB 75, DB75, NSC 305831, WR199385', ""4,4'-(2,5-Furandiyl)bis-benzenecarboximidamide dihydrochloride"", ""4,4'-(2,5-Furandiyl)dibenzenecarboximidamide dihydrochloride"", '4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide;dihydrochloride', 'DB75 (dihydrochloride); NSC 305831 (dihydrochloride)', 'Furamidine', 'Furamidine (dihydrochloride)', '55368-40-6']"	304.132411	2.3122800000000003	positive	mcebio	pluskal_mce_1D2_L4_id
UOACKFBJUYNSLK-XRKIENNPSA-N	UOACKFBJUYNSLK	CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2OC(=O)CCC1CCCC1	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1	estradiol cypionate	['estradiol cypionate', '313-06-4', 'Depofemin', 'Depoestradiol', 'Depo-Estradiol', 'Depoestra', 'Estradep', 'Estrapo', 'Estro-Depo', 'Dep-Estro', 'Femogen CYP', 'Depoestradiol cypionate', 'Estradiol 17-cypionate', 'beta-Estradiol 17-cypionate', 'depGynogen', 'Pertradiol', 'Estradiol cyclopentylpropionate', 'E. Ionate P.A.', 'Neoginon Depositum', 'Estradiol (cypionate)', 'Estradiol 17-cyclopentylpropionate', 'Depo-estradiol cyclopentylpropionate', 'Estradiol cipionate', 'Estradiol 17beta-cypionate', 'NSC 3354', 'Cyclopentanepropionic acid, 17-ester with estradiol', 'NSC-3354', 'EINECS 206-237-8', 'Estradiol, 17-cyclopentanepropionate', 'Estradiol 17beta-cylopentylpropionate', 'UNII-7E1DV054LO', 'Estradiol 17beta-cyclopentanepropionate', 'BRN 3171075', '7E1DV054LO', 'DTXSID4022999', '17beta-Estradiol 17-cyclopentylpropionate', 'NSC3354', 'Estradiol cypionate (USP)', 'Estradiol cypionate [USP]', '17.beta.-Estradiol cypionate', 'Estradiol 17.beta.-cypionate', 'DTXCID302999', 'CHEBI:34745', '4-09-00-00047 (Beilstein Handbook Reference)', 'Estra-1,3,5(10)-triene-3,17-diol(17b)-, 17-cyclopentanepropanoate', 'MFCD00056558', 'Estradiol 17beta-cyclopentylpropionate', '17.beta.-Estradiol cyclopentylpropionate', 'Estradiol 17.beta.-cyclopentylpropionate', '17.beta.-Estradiol cyclopentanepropionate', 'Estradiol 17.beta.-cyclopentanepropanoate', 'Estradiol 17.beta.-cyclopentanepropionate', 'ESTRADIOL-17-CYCLOPENTANEPROPIONATE', 'LUNELLE COMPONENT ESTRADIOL CYPIONATE', '17.beta.-Estradiol 17-cyclopentylpropionate', 'Cyclopentanepropionic acid, 3-hydroxyestra-1,3,5(10)-trien-17beta-yl ester', 'Estra-1,3,5(10)-triene-3,17-diol, (17beta)-, 17-cyclopentanepropanoate', 'ESTRADIOL CYPIONATE COMPONENT OF LUNELLE', 'DEPO-TESTADIOL COMPONENT ESTRADIOL CYPIONATE', 'ESTRADIOL CYPIONATE COMPONENT OF DEPO-TESTADIOL', 'ESTRADIOL CIPIONATE (MART.)', 'ESTRADIOL CIPIONATE [MART.]', 'ESTRADIOL CYPIONATE (USP-RS)', 'ESTRADIOL CYPIONATE [USP-RS]', 'ECP (VAN)', 'CAS-313-06-4', 'SMR000058700', 'ESTRADIOL CYPIONATE (USP MONOGRAPH)', 'ESTRADIOL CYPIONATE [USP MONOGRAPH]', 'Estradiol 17-cyclopentanepropionate', 'Depestro', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate', 'estradiol-cypionate', 'NCGC00166134-01', 'Depo-estradiol (TN)', 'Estradiol Cypionate salt', 'ESTRADIOLI CYPIONAS', 'SCHEMBL41551', 'MLS000069763', 'MLS001074891', '17beta-Estradiol 17-cypionate', 'CHEMBL1200973', 'HMS2234K11', 'ESTRADIOL CYPIONATE [VANDF]', '(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl 3-cyclopentylpropanoate', 'BCP11930', 'HY-B1100', 'Tox21_110003', 'Tox21_112331', 'Tox21_301818', 'Estra-1,3,5(10)-triene-3,17beta-diol 17-(cyclopentanepropionate)', 'ESTRADIOL CIPIONATE [WHO-DD]', 'ESTRADIOLI CYPIONAS [WHO-IP]', 's4046', '|A-Estradiol 17-Cyclopentylpropionate', 'AKOS015895730', 'Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-cyclopentanepropanoate', 'Tox21_112331_1', '.BETA.-ESTRADIOL 17-CYPIONATE', 'beta-Estradiol 17-Cyclopentylpropionate', 'CCG-268613', 'CS-4691', 'DB13954', 'KS-5296', 'Estradiol 17.beta.-cylopentylpropionate', 'ESTRADIOL CYPIONATE [ORANGE BOOK]', 'NCGC00013034-01', 'NCGC00166134-02', 'NCGC00166134-03', 'NCGC00255333-01', '(1S,11S,14S,15S,10R)-5-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]hepta deca-2,4,6-trien-14-yl 3-cyclopentylpropanoate', 'NCI60_002938', 'E0875', 'ESTRADIOL 17beta-CYCLOPENTANEPROPANOATE', 'NS00022039', 'D04063', 'EN300-19734590', 'Q5401760', 'W-106910', 'ESTRADIOL 17.BETA.-CYCLOPENTANEPROPANOATE [MI]', '1,3,5(10)-Estratriene-3,17beta-diol 17-cyclopentylpropionate', '3,17beta-Hydroxy-1,3,5(10)-estratriene 17-cyclopentylpropionate', '(17?)-3-Hydroxyestra-1,3,5(10)-trien-17-yl 3-cyclopentylpropanoate', '(17beta)-3-hydroxyestra-1(10),2,4-trien-17-yl 3-cyclopentylpropanoate', '17.beta.-[(3-Cyclopentylpropanoyl)oxy]estra-1,3,5(10)-trien-3-ol', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate', 'Estra-1,5(10)-triene-3,17-diol, (17.beta.)-, 17-cyclopentanepropanoate', 'Estradiol cypionate, United States Pharmacopeia (USP) Reference Standard', '(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 17.beta.-cyclopentanepropanoate', 'Cyclopentanepropionic acid, 3-hydroxyestra-1,3,5(10)-trien-17.beta.-yl ester', 'Estra-1,3,5(10)-triene-3,17-diol, (17.beta.)-, 17-cyclopentanepropanoate', '(1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl 3-cyclopentylpropanoate', '[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate', 'estradiol cypionate', 'Estradiol (cypionate)', '313-06-4']	396.266445	5.5586700000000056	missing	mcebio	pluskal_mce_1D2_L4_id
PNALOBAQBMAHBZ-UHFFFAOYSA-N	PNALOBAQBMAHBZ	NN=C(S)c1ccccc1	NN=C(S)c1ccccc1	20605-40-7	['20605-40-7', 'Benzothiohydrazide', 'Benzenecarbothiohydrazide', 'N-aminobenzenecarbothioamide', 'Thiobenzoylhydrazine', 'Benzenecarbothioic acid, hydrazide', 'thiobenzhydrazide', 'thiobenzoic acid hydrazide', 'Benzenecarbothioicacid,hydrazide', 'Benzoic acid, thio-, hydrazide', 'Benzenecarbothiohydrazide #', 'SCHEMBL442250', 'SCHEMBL8259385', 'benzenecarbothioic acid hydrazide', 'DTXSID50391798', 'STL582198', 'AKOS006332857', 'MS-22860', 'HY-129943', 'CS-0108740', 'E84909', 'EN300-134656', '20605-40-7', 'Benzothiohydrazide', '20605-40-7']	152.040819	1.18199	missing	mcebio	pluskal_mce_1D2_L4_id
RZJQGNCSTQAWON-UHFFFAOYSA-N	RZJQGNCSTQAWON	CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1	CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1	rofecoxib	"['rofecoxib', '162011-90-7', 'Vioxx', 'Ceoxx', 'MK 966', '4-(4-(Methylsulfonyl)phenyl)-3-phenylfuran-2(5H)-one', 'refecoxib', 'Vioxx Dolor', 'MK-966', '4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one', 'MK-0966', 'MK0966', '4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone', 'MK 0966', 'rofecoxibum', '3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one', 'CCRIS 8967', 'HSDB 7262', 'TRM-201', 'UNII-0QTW8Z7MCR', '0QTW8Z7MCR', 'NSC-720256', 'NSC-758705', 'CHEBI:8887', 'DTXSID2023567', 'M01AH02', '3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone', '4-(4-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone', '4-(p-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone', '3-Phenyl-4-(4-(methylsulfonyl)phenyl))-2(5H)-furanone', '2(5H)-Furanone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl-', '4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one', 'CHEMBL122', '4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one', 'DTXCID903567', 'TRM201', 'MK966', 'NSC720256', 'NSC 720256', 'NSC 758705', '2(5H)-Furanone, 4-(4-(methylsulfonyl)phenyl)-3-phenyl-', 'NCGC00095118-01', 'ROFECOXIB (MART.)', 'ROFECOXIB [MART.]', 'Vioxx (trademark)', 'SMR000466331', 'Vioxx (TN)', 'SR-01000762904', '3-phenyl-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone', 'Rofecoxib (JAN/USAN/INN)', 'Rofecoxib [USAN:INN:BAN]', 'Rofecoxib (Vioxx)', 'Rofecoxib [USAN]', 'KS-1107', 'MK 0996', 'Spectrum_000119', 'ROFECOXIB [INN]', 'ROFECOXIB [JAN]', 'SpecPlus_000669', 'ROFECOXIB [MI]', 'ROFECOXIB [HSDB]', 'Spectrum2_000446', 'Spectrum3_001153', 'Spectrum4_000631', 'Spectrum5_001598', 'ROFECOXIB [VANDF]', 'ROFECOXIB [WHO-DD]', 'SCHEMBL3050', 'BSPBio_002705', 'KBioGR_001242', 'KBioGR_002345', 'KBioSS_000559', 'KBioSS_002348', 'MLS000759440', 'MLS001165770', 'MLS001195623', 'MLS001424113', 'MLS006010091', 'BIDD:GT0399', 'DivK1c_006765', 'SPECTRUM1504235', 'SPBio_000492', '3-(4-methanesulfonylphenyl)-2-phenyl-2-buten-4-olide', 'GTPL2893', 'ROFECOXIB [ORANGE BOOK]', 'BDBM22369', 'KBio1_001709', 'KBio2_000559', 'KBio2_002345', 'KBio2_003127', 'KBio2_004913', 'KBio2_005695', 'KBio2_007481', 'KBio3_002205', 'KBio3_002825', 'EX-A708', 'cMAP_000024', 'HMS1922H11', 'HMS2051G16', 'HMS2089H20', 'HMS2093E04', 'HMS2232G21', 'HMS3371P11', 'HMS3393G16', 'HMS3651F16', 'HMS3713B07', 'HMS3750I17', 'HMS3885E05', 'Pharmakon1600-01504235', 'BCP03619', 'Tox21_111430', 'CCG-40253', 'MFCD00935806', 'NSC758705', 's3043', 'AKOS000280931', 'AB07701', 'CS-0997', 'DB00533', 'NC00132', 'SB19518', 'NCGC00095118-02', 'NCGC00095118-03', 'NCGC00095118-04', 'NCGC00095118-05', 'NCGC00095118-08', 'NCGC00095118-17', 'NCGC00095118-18', 'AC-28318', 'BR164362', 'HY-17372', 'NCI60_041175', 'SBI-0206774.P001', 'CAS-162011-90-7', 'FT-0631192', 'NS00003940', 'R0206', 'SW219668-1', 'C07590', 'D00568', 'AB00052090-06', 'AB00052090-08', 'AB00052090_09', 'AB00052090_10', 'EN300-7364304', 'A810324', 'L000912', 'Q411412', 'Q-201676', 'SR-01000762904-3', 'SR-01000762904-5', 'BRD-K21733600-001-02-6', 'BRD-K21733600-001-06-7', '3-(4-methanesulfonyl-phenyl)-2-phenyl-2-buten-4-olide', ""4-(4'-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone"", 'Z2037279770', '2(5H)-Furanone, 4-[4-(methyl-sulfonyl)phenyl]-3-phenyl-', '3-(Phenyl)-4-(4-(methylsulfonyl)phenyl)-2-(5H)-furanone', '3-Phenyl-4-(4-(Methylsulfonyl)Phenyl)-2-(5H)-Furanone', '4-(4-METHANESULFONYL-PHENYL)-3-PHENYL-5H-FURAN-2-ONE', '4-(4-methylsulfonylphenyl)-3-phenyl-2,5-dihydro-2-furanone', 'STK635144', 'rofecoxib', 'Rofecoxib', '162011-90-7']"	314.06128	2.3402700000000003	missing	mcebio	pluskal_mce_1D2_L4_id
UCYZLXGEGADIQQ-UHFFFAOYSA-N	UCYZLXGEGADIQQ	CCOC(=O)c1c2occc2ccc1F	CCOC(=O)c1c2occc2ccc1F	ethyl 6-fluorobenzofuran-7-carboxylate	['ethyl 6-fluorobenzofuran-7-carboxylate', '2114651-20-4', 'EX-A4764', 'beta-Lactamase-IN-2(UUN51204;Schembl20899335)', 'beta-Lactamase-IN-2', '??-Lactamase-IN-2', 'SCHEMBL20899335', 'UUN51204', 'AKOS040754623', 'AT25856', 'MS-23141', 'ethyl 6-fluoro-1-benzofuran-7-carboxylate', 'DB-142492', 'HY-138247', 'CS-0146462', 'β-Lactamase-IN-2', 'ethyl 6-fluorobenzofuran-7-carboxylate', 'β-Lactamase-IN-2', '2114651-20-4']	208.053572	2.2654700000000005	missing	mcebio	pluskal_mce_1D2_L5_id
XTKUZTBZRIJTFR-UHFFFAOYSA-N	XTKUZTBZRIJTFR	FC(F)(F)c1ccc(Nc2nccc(-c3cc(Cl)ccc3)n2)cc1	FC(F)(F)c1ccc(Nc2nccc(-c3cc(Cl)ccc3)n2)cc1	VAF347	['VAF347', '574759-62-9', '4-(3-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine', '2-Pyrimidinamine, 4-(3-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-', '(4-(3-Chloro-phenyl)-pyrimidin-2-yl)-(4-trifluoromethyl-phenyl)-amine', 'SCHEMBL2946515', 'DTXSID0041149', 'XTKUZTBZRIJTFR-UHFFFAOYSA-N', 'EX-A7737', 'MFCD17010254', 'AKOS040740511', 'MS-25401', 'SY269555', 'HY-135750', 'CS-0113926', 'G13907', '(4-(3-chlorophenyl)pyrimidin-2-yl)-(4-trifluoromethyl-phenyl)amine', '4-(3-Chlorophenyl)-N-(4-(trifluoromethyl)phenyl)pyrimidin-2-amine', 'EC-000.2285', 'VAF347', 'VAF347', '574759-62-9']	349.05936	4.363450000000002	positive	mcebio	pluskal_mce_1D2_L5_id
NLYNIRQVMRLPIQ-XQLAAWPRSA-N	NLYNIRQVMRLPIQ	CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3	CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	Arteether	['Arteether', 'Artemotil', '75887-54-6', 'Beta-Arteether', 'SM-227', 'NSC-665971', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-Ethoxydecahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin', 'beta-Dihydroartemisinin ethyl ether', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane', 'XGL7GFB9YI', 'Artemotilum', 'Artecef', 'b-Arteether', '.beta.-arteether', '(+)-Arteether', 'alpha,beta Arteether', 'E MAL', 'ARTEETHER [MI]', 'ARTEMOTIL [MART.]', 'ARTEETHER [WHO-IP]', 'ARTEMOTIL [WHO-DD]', 'ARTEMOTIL [WHO-IP]', 'CHEMBL301267', 'GTPL9958', 'SCHEMBL17156474', 'CHEBI:135335', 'ARTEMOTILUM [WHO-IP LATIN]', '.BETA.-ARTEETHER [WHO-IP]', 'BCP28298', 'HY-B0770', 'BDBM50426305', 'MFCD00869355', 's3889', 'AKOS022185297', 'CCG-267602', 'CS-5561', 'DB13851', 'AS-15038', 'NS00070387', 'EN300-19768153', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-Ethoxy-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene', 'β-Arteether; (+)-Arteether; Arteether', 'Arteether', 'Artemotil', '75887-54-6']	312.193674	3.230900000000002	missing	mcebio	pluskal_mce_1D2_L5_id
XKLPRHHLSQBUIC-UHFFFAOYSA-N	XKLPRHHLSQBUIC	CCN(CC)Cc1cc(-c2cc3c(-c4cc(C(C)C)c(C(=O)O)cc4)ccnc3[nH]2)c(OC)cc1	CCN(CC)Cc1cc(-c2cc3c(-c4cc(C(C)C)c(C(=O)O)cc4)ccnc3[nH]2)c(OC)cc1	TCMDC-135051	['TCMDC-135051', '2413716-15-9', 'CHEMBL4798421', 'AKOS040740074', 'MS-28726', 'HY-126323', 'CS-0102605', 'G17004', '4-[2-[5-(Diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid', 'TCMDC-135051 (hydrochloride)', 'TCMDC-135051 hydrochloride', 'HY-126323B', 'MS-29440', 'CS-0129228', 'TCMDC-135051', 'TCMDC-135051 (hydrochloride)', None]	471.252192	4.753900000000003	missing	mcebio	pluskal_mce_1D2_L5_id
IYVFNTXFRYQLRP-VVSTWUKXSA-N	IYVFNTXFRYQLRP	CC1OC(OCC2OC(Oc3c(-c4cc(OCCO)c(OCCO)cc4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(OCCO)c(OCCO)cc4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Troxerutin	"['Troxerutin', '7085-55-4', 'Trihydroxyethylrutin', 'Posorutin', 'Troxerutine', 'Vitamin P4', 'Venoruton P4', 'Trioxyethylrutin', ""3',4',7-Tris(hydroxyethyl)rutin"", 'Factor P-zyma', 'Rufen-P4', 'Tris(hydroxyethyl)rutin', 'Tris(hydroxyethyl)rutoside', 'Troxerutin (INN)', 'Z 6000', 'Troxerutin (85%)', '7Y4N11PXO8', 'DTXSID4045929', 'NSC-758937', '2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Pherarutin', 'Vastribil', 'Veinamitol', 'TROXERUTIN [INN]', 'Z-6000', 'Veno SL', '2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', 'Troksevazin', 'Troxarutin', 'Troxerutina', 'Troxerutinum', 'Helveton', 'Venaroid', 'Veniten', 'Flebil', 'Ruven', ""3,5-Dihydroxy-3',4',7-tris(2-hydroxyethoxy)flavone 3-rutinoside"", 'Pur-Rutin', 'Veinamitol Pulver', '4H-1-Benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-', '55965-63-4', 'Troxarutin-ratiopharm', 'Trihydroxyethylrutoside', 'Troxerutine [INN-French]', 'Troxerutinum [INN-Latin]', 'Troxerutina [INN-Spanish]', 'UNII-7Y4N11PXO8', 'Troxerutin [INN:BAN:DCF]', 'Venoruton gel', 'CCRIS 1798', 'MFCD00893813', 'Trihydroxyethylrutoside [French]', 'TriHER', 'Troxerutin,(S)', 'NCGC00095147-01', '2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '4H-1-BENZOPYRAN-4-ONE, 2-(3,4-BIS(2-HYDROXYETHOXY)PHENYL)-3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-7-(2-HYDROXYETHOXY)-', 'EINECS 230-389-4', 'BRN 4778232', ""7,3',4'-Tris(O-(2-hydroxyethyl)rutin"", 'TROXERUTIN [MI]', 'TROXERUTIN [INCI]', 'TROXERUTIN [MART.]', 'TROXERUTIN [WHO-DD]', 'SCHEMBL142110', 'Tris-O-(2-hydroxyethyl)rutin', 'CHEMBL3182320', 'DTXCID2025929', 'Tris-O-(b-hydroxyethyl)rutoside', 'UNII-808O347B5Y', 'TROXERUTIN [EP MONOGRAPH]', 'IYVFNTXFRYQLRP-VVSTWUKXSA-N', 'HY-N0139', 'Tox21_111450', 's2369', 'AKOS016339659', 'SUCCINIMIDYLN-METHYLANTHRANILATE', 'Trihydroxyethylrutin, >=80% (HPLC)', '808O347B5Y', 'CCG-270428', 'CS-8204', 'DB13124', 'KS-1394', 'NSC 758937', '2-(3,4-Bis(2-hydroxyethoxy)phenyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-(2-hydroxy ethoxy)-4H-1-benzopyran-4-one', ""3',4',7-Tri-O-(b-hydroxyethyl)rutoside"", 'CAS-7085-55-4', 'D07180', 'A837010', 'BRD-K73529671-001-04-5', ""O-(.BETA.-HYDROXYETHYL)RUTOSIDE, (3',4',7)-TRI-"", 'Troxerutin, European Pharmacopoeia (EP) Reference Standard', '2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one', '2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one', '2-[3,4-bis(2-hydroxyethyloxy)phenyl]-7-(2-hydroxyethyloxy)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one', ""3-[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone"", ""3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone"", '4H-1-Benzopyran-4-one,2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-', ""Flavone, 3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-, 3-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)"", '3,4,7-TRIS-O-(2-HYDROXYETHYL)RUTIN', 'Troxerutin', 'Troxerutin', '7085-55-4']"	742.232029	-4.911199999999988	both	mcebio	pluskal_mce_1D2_L5_id
SECPZKHBENQXJG-FPLPWBNLSA-N	SECPZKHBENQXJG	CCCCCCC=CCCCCCCCC(=O)O	CCCCCC/C=C\CCCCCCCC(=O)O	palmitoleic acid	['palmitoleic acid', '373-49-9', '(Z)-Hexadec-9-enoic acid', 'cis-9-Hexadecenoic acid', '9-cis-Hexadecenoic acid', 'zoomaric acid', 'Zoomeric acid', 'cis-Palmitoleic acid', 'Oleopalmitic acid', '(9Z)-hexadec-9-enoic acid', '(Z)-9-hexadecenoic acid', 'cis-9-palmitoleic acid', '(9Z)-Hexadecenoic acid', '9Z-hexadecenoic acid', 'Palmitolinoleic acid', '9Z-palmitoleic acid', 'cis-delta-9-Hexadecenoic acid', 'Hexadecenoate', 'Oleopalmitate', 'Zoomerate', 'cis-Delta(9)-hexadecenoic acid', '16:1Delta9', 'cis-Palmitoleate', '9-Hexadecenoate', '9-Hexadecenoic acid, (9Z)-', 'UNII-209B6YPZ4I', '9-Hexadecenoic acid, (Z)-', '9-cis-hexadecenoate', '209B6YPZ4I', '(Z)-9-hexadecenoate', '(Z)-Palmitoleic acid', 'CHEBI:28716', 'EINECS 206-765-9', 'cis-9-hexadecenoate', 'cis-delta-9-Hexadecenoate', '(Z)-Hexadec-9-enoicacid', 'NSC 277452', 'AI3-36443', 'CHEMBL453509', 'DTXSID0041197', 'MFCD00004437', 'NSC-277452', 'FA 16:1', '9-HEXADECENOIC ACID', '16:1(N-7)', 'C16:1n-7', 'cis-.delta.9-Hexadecenoic acid', 'palmitoleic-acid', 'Physetoleic acid', 'NSC277452', 'cis-Palmitoleicacid', '(Z)-9-hexadecenic acid', 'bmse000926', 'Fatty Acid 16:1 n-7', 'Hexadecenoate (n-C16:1)', 'SCHEMBL33310', 'GTPL5547', 'DTXCID8021197', 'PALMITOLEIC ACID [WHO-DD]', 'C16:1n7', 'Tox21_300950', 'BDBM50269531', 'LMFA01030056', 'Palmitoleic acid, analytical standard', 'AKOS015843187', 'CS-W012589', 'DB04257', 'FS-6301', 'HY-W011873', 'NCGC00248225-01', 'NCGC00248225-03', 'NCGC00254852-01', 'AC-33786', 'BP-29012', 'CAS-373-49-9', 'FA(16:1(9Z))', 'DB-371670', 'H0072', 'NS00015112', 'Palmitoleic acid, >=98.5% (GC), liquid', 'S3341', 'C08362', 'Palmetoleic acid; Palmetoleic acid (C16:1 cis)', 'PALMITOLEIC ACID (CONSTITUENT OF SPIRULINA)', 'Q412366', 'PALMITOLEIC ACID (CONSTITUENT OF SAW PALMETTO)', 'ED9A824A-5CB7-476E-884E-4216DD38386E', 'PALMITOLEIC ACID (CONSTITUENT OF SPIRULINA) [DSC]', 'PALMITOLEIC ACID (C16:1) (CONSTITUENT OF KRILL OIL)', 'PALMITOLEIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', '(Z)-hexadec-9-enoate', 'palmitoleic acid', 'Palmitoleic acid', '373-49-9']	254.22458	5.328300000000005	missing	mcebio	pluskal_mce_1D2_L5_id
XVPBINOPNYFXID-LHDUFFHYSA-N	XVPBINOPNYFXID	O=C1CCCC2C3CCC[N+]4([O-])CCCC(CN12)C34	O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34	Oxymatrine	"['Oxymatrine', '16837-52-8', 'Ammothamnine', 'Matrine N-oxide', 'Oxysophoridine', 'Matrine oxide', 'Matrine 1beta-oxide', 'CHEBI:2672', '54809-74-4', 'MFCD00210339', '(1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one', '(1R,2R,9S,13R,17S)-13-Oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one', 'Sophoridine N-oxide', 'Oxymatrine,(S)', '1212383-03-3', 'SMR000543093', 'Pachycarpidine', ""(7aS,13aR,13bR,13cS)dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one 4-oxide"", '(+)-oxymatrine', 'MLS001215101', 'MLS006011817', 'Oxymatrine (Matrine N-oxide)', 'CHEMBL458337', 'SCHEMBL13394285', 'DTXSID40937482', 'XVPBINOPNYFXID-LHDUFFHYSA-N', 'HMS2854E03', 'AMY25589', 'BDBM50597716', 's2338', 'AKOS004120031', 'AKOS022168212', 'AC-6063', 'CCG-267091', 'NCGC00346596-01', 'NCGC00346596-02', '1ST40311', 'AS-15173', 'NS00018296', 'A870349', 'Q-100202', 'Q15425294', '(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.0?,?.0??,??]heptadecan-13-ium-13-olate', ""1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one,dodecahydro-, 4-oxide, (7aR,13aR,13bR,13cS)-"", ""rel-(41S,7aS,13aR,13bR)-10-Oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine 4-oxide"", ""rel-(41S,7aS,13aR,13bR)-10-Oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine4-oxide"", 'Matrine 1-oxide', 'BBL030371', 'STK801916', 'SOPHORIDINE N-OXIDE/OXYSOPHORIDINE', ""(4(1)S,7aS,13aR,13bR)-10-oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine 4-oxide"", 'Oxymatrine', 'Oxymatrine', '16837-52-8']"	264.183778	1.8843	positive	mcebio	pluskal_mce_1D2_L5_id
KTEIFNKAUNYNJU-GFCCVEGCSA-N	KTEIFNKAUNYNJU	CC(Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	Crizotinib	['Crizotinib', '877399-52-5', 'PF-02341066', '(R)-crizotinib', 'PF-2341066', 'Xalkori', 'PF 2341066', '(R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', 'Crizotinib (PF-02341066)', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine', 'crizotinibum', 'PF 02341066', 'Crizotinib (PF-2341066)', 'UNII-53AH36668S', 'CHEBI:64310', 'PF2341066', '53AH36668S', 'NSC-756645', 'CHEMBL601719', 'DTXSID701009329', '877399-52-5 (free base)', 'NSC 756645', '3-[(1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-[1-(4-PIPERIDINYL)-1H-PYRAZOL-4-YL]PYRIDIN-2-AMINE', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine', 'CRIZOTINIB (MART.)', 'CRIZOTINIB [MART.]', '2-Pyridinamine, 3-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(4-piperidinyl)-1H-pyrazol-4-yl)-', '3-[(1r)-1-(2,6-Dichloro-3-Fluorophenyl)ethoxy]-5-(1-Piperidin-4-Yl-1h-Pyrazol-4-Yl)pyridin-2-Amine', '2-PYRIDINAMINE, 3-[(1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-[1-(4-PIPERIDINYL)-1H-PYRAZOL-4-YL]-', 'Xalkori (TN)', 'Crizotinib [USAN]', 'Crizotinib [USAN:INN]', '3-((1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)-5-(1-(PIPERIDIN-4-YL)-1H-PYRAZOL-4-YL)PYRIDIN-2-AMINE', 'VGH', 'Crizotinib- Bio-X', 'CRIZOTINIB [MI]', 'CRIZOTINIB [INN]', 'CRIZOTINIB [JAN]', 'CRIZOTINIB [VANDF]', 'CRIZOTINIB [WHO-DD]', 'SCHEMBL93829', 'PF-2341066,Crizotinib', 'Crizotinib (JAN/USAN/INN)', 'GTPL4903', 'CRIZOTINIB [ORANGE BOOK]', 'Crizotinib, >=98% (HPLC)', 'EX-A096', 'L01XE16', 'KTEIFNKAUNYNJU-GFCCVEGCSA-N', 'BCPP000116', 'DTXCID601436157', 'AMY10313', 'PF 2341066;(R)-3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', 'BDBM50306682', 'MFCD12407409', 'NSC749005', 'NSC749769', 'NSC800080', 'AKOS015901233', 'AKOS015995207', 'CCG-264803', 'DB08865', 'GS-6178', 'NSC-749005', 'NSC-749769', 'NSC-800080', 'NCGC00250400-01', 'NCGC00250400-02', 'NCGC00250400-09', 'NCGC00250400-12', 'BC164334', 'HY-50878', 'NS00072165', 'SW202555-3', 'MET Tyrosine Kinase Inhibitor PF-02341066', 'D09731', 'J-510370', 'Q5186964', 'BRD-K78431006-001-01-1', 'BRD-K78431006-001-03-7', '877399-52-5, 877399-53-6 (acetate)', 'Z2065417924', '3-(2,6-dichloro-3-fluorobenzyloxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', '(R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-am ine', '(R)-3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyra zol-4-yl]-2-pyridinamine', '3-[(R)-1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', 'PF02341066', 'PF-2341066 - Crizotinib', 'BB 0261738', '3-(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy-5-1-(4-piperidinyl)-1H-pyrazol-4-yl-2-Pyridinamine', 'Crizotinib', 'Crizotinib', '877399-52-5']	449.118544	3.7599500000000026	positive	mcebio	pluskal_mce_1D2_L5_id
QNLSCNDZNSALTM-OYRHEFFESA-N	QNLSCNDZNSALTM	COc1c(N2CC(C)NC(C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1	COc1c(N2C[C@@H](C)N[C@@H](C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1	CHEMBL196666	"['CHEMBL196666', '332397-72-5', 'SCHEMBL6603418', 'BDBM50475424', ""(6-((3S,5R)-3,5-Dimethylpiperazin-1-yl)-5-methoxyindolin-1-yl)(2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)methanone"", '908601-49-0', 'SB-616234-A', 'SB-616234A', '[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methoxy-2,3-dihydroindol-1-yl]-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methanone;hydrochloride', 'CS-6686', 'HY-19477', 'MS-30343', 'CHEMBL196666', 'SB-616234-A', '908601-49-0']"	537.27399	3.2160300000000017	positive	mcebio	pluskal_mce_1D2_L5_id
YUGCAAVRZWBXEQ-FMCTZRJNSA-N	YUGCAAVRZWBXEQ	CC1=C(C=CC2=CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1	CC1=C(/C=C/C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1	Tachysterol 3	['Tachysterol 3', 'tachysterol3', '17592-07-3', '(3beta,6E)-9,10-Secocholesta-5(10),6,8-trien-3-ol', '6RR0I9PK8W', '(6E)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol', '(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol', '(S)-4-Methyl-3-((E)-2-((1R,3aR,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)vinyl)cyclohex-3-enol', 'Tachysterol3 (80%)', 'UNII-6RR0I9PK8W', '(3beta,6Z)-9,10-Secocholesta-5(10),6,8-trien-3-ol', 'tacalciol', 'tachysterol_3', '(6E)-tacalciol', 'EINECS 241-561-3', 'SCHEMBL4983742', 'CHEBI:166835', 'YUGCAAVRZWBXEQ-FMCTZRJNSA-N', 'DTXSID301317912', 'LMST03020223', 'AKOS040757010', 'HY-130705A', 'MS-26337', 'CS-0111457', 'CHOLECALCIFEROL IMPURITY E [EP IMPURITY]', 'J-003602', 'Q27265389', '(3b,6E)-9,10-Secocholesta-5(10),6,8-trien-3-ol', '(3S,6E)-9,10-secocholesta-5(10),6,8-trien-3-ol', '(6E)-9,10-secocholesta-5(10),6,8-trien-3beta-ol', '9,10-SECOCHOLESTA-5(10),6,8-TRIEN-3-OL, (3.BETA.,6E)-', '3-CYCLOHEXEN-1-OL, 3-((1E)-2-((1R,3AR,7AR)-1-((1R)-1,5-DIMETHYLHEXYL)-2,3,3A,6,7,7A-HEXAHYDRO-7A-METHYL-1H-INDEN-4-YL)ETHENYL)-4-METHYL-, (1S)-', '76189-23-6', 'Tachysterol 3', 'Tachysterol 3', '17592-07-3']	384.339216	7.619000000000009	missing	mcebio	pluskal_mce_1D2_L5_id
ORNBQBCIOKFOEO-QGVNFLHTSA-N	ORNBQBCIOKFOEO	CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	pregnenolone	['pregnenolone', '145-13-1', 'Arthenolone', '3beta-Hydroxypregn-5-en-20-one', 'Pregnetan', 'Pregneton', 'Pregnolon', 'Prenolon', 'Regnosone', 'Skinostelon', 'Enelone', '5-Pregnen-3beta-ol-20-one', 'Natolone', 'Bina-Skin', 'delta5-Pregnenolone', '5-Pregnen-3-beta-ol-20-one', '(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE', '5-Pregnenolone', '3-beta-Hydroxypregn-5-en-20-one', 'NSC 1616', 'Prestwick_859', '3beta-Hydroxy-5-pregnen-20-one', 'Pregn-5-en-20-one, 3-hydroxy-, (3beta)-', 'Prestwick3_000546', 'Pregnenolone (JAN/INN)', 'Pregn-5-en-20-one, 3beta-hydroxy-', 'DTXSID1036541', 'Pregn-5-ene-3beta-ol-20-one', 'CHEBI:16581', '73R90F7MQ8', '3.beta.-Hydroxypregn-5-en-20-one', '1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone', 'Pregnenolone (3beta-Hydroxypregn-5-en-20-one)', '5-Pregnen-3beta;-ol-20-one', 'DTXCID9016541', 'Pregnenolona', 'Pregnenolonum', 'MFCD00003628', 'Pregnenolone [INN:BAN]', 'Pregnenolonum [INN-Latin]', 'Pregnenolona [INN-Spanish]', 'PLO', 'SMR000112161', '.DELTA.5-Pregnenolone', 'SR-05000002128', 'EINECS 205-647-4', '5-Pregnen-3.beta.-ol-20-one', 'Pregnolone', 'NSC-1616', 'UNII-73R90F7MQ8', '3b-Hydroxy-5-pregnen-20-one', 'NSC-18158', 'Pregn-5-en-20-one, 3-hydroxy-, (3b)-', 'Pregn-5-en-20-one, 3-hydroxy-, (3-beta)-', 'NCGC00163125-02', 'Pregn-5-en-20-one, 3.beta.-hydroxy-', 'CAS-145-13-1', 'Pregn-5-en-20-one, 3-beta-hydroxy-', 'Prestwick0_000546', 'Prestwick1_000546', 'Prestwick2_000546', 'Spectrum5_002057', 'PREGNENOLONE [MI]', 'PREGNENOLONE [INN]', 'PREGNENOLONE [JAN]', 'bmse000476', '5-Pregnen-3b-ol-20-one', 'PREGNENOLONE [VANDF]', 'BIDD:PXR0019', 'BSPBio_000591', 'MLS002153868', 'MLS002207138', 'Pregn-5-en-3b-ol-20-one', 'PREGNENOLONE [WHO-DD]', 'SCHEMBL129572', 'Pregn-5-ene-3b-ol-20-one', 'SPBio_002512', '3-Hydroxy-5-pregnen-20-one', '3b-Hydroxypregn-5-en-20-one', 'BPBio1_000651', 'CHEMBL253363', 'GTPL2376', 'Pregn-5-en-3beta-ol-20-one', 'delta5-Pregnen-3beta-ol-20-one', '3beta-Hydroxy-5-pregenen-20-one', '3beta-Hydroxy-5-pregnene-20-one', '3beta-hydroxypregn-5-ene-20-one', 'HMS1569N13', 'HMS2090J15', 'HMS2096N13', 'HMS2268A04', 'HMS3713N13', 'HMS3884G16', 'Delta5-Pregenen-3beta-ol-20-one', 'Delta5-Pregnene-3beta-ol-20-one', '1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-hydroxy-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone', 'BCP23361', 'HY-B0151', 'Tox21_112011', 'Tox21_302141', 'BDBM50375319', 'CMC_13393', 'LMST02030088', 'Pregnenolone (progesterone precursor)', 's1914', '3beta-Hydroxy-delta5-pregnen-20-one', 'AKOS015841076', 'AKOS015895418', 'Tox21_112011_1', '(3b)-3-hydroxy-Pregn-5-en-20-one', 'CCG-220546', 'CS-1970', 'DB02789', 'DS-7794', 'Pregnenolone 0.1 mg/ml in Acetonitrile', '.DELTA.5-Pregnen-3.beta.-ol-20-one', '5-Pregnen-3beta-ol-20-one, >=98%', 'NCGC00163125-03', 'NCGC00163125-04', 'NCGC00163125-06', 'NCGC00255436-01', 'AC-12806', 'AC-32630', 'BCP0726000217', '3-Hydroxypregn-5-en-20-one, (3.beta.)-', '3.beta.-Hydroxy-.DELTA.5-pregnen-20-one', 'NS00014904', 'P0786', '(3alpha,8alpha)-3-hydroxypregn-5-en-20-one', 'C01953', 'D00143', '17beta-[1-Ketoethyl]-Delta5-androsten-3beta-ol', 'EN300-7388669', 'Pregn-5-en-20-one, 3-hydroxy-, (3.beta.)-', 'Q412158', 'J-008059', 'SR-05000002128-4', 'SR-05000002128-5', '.DELTA. SUP(5)-PREGNEN-3.BETA.-OL-20-ONE', 'BRD-K43880410-001-14-4', '0F6367C4-E1FA-4AEC-9846-7BCC5ADA3417', 'Z2235801892', 'PREGN-5-EN-20-ONE, 3-(3-CARBOXY-, (3.BETA.)-', '17.BETA.-(1-KETOETHYL)-.DELTA. SUP(5)-ANDROSTEN-3.BETA.-OL', '1-((3S,8S,10R,13S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-ethanone', '1-((3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethan-1-one', '1-[(1S,3aS,3bS,7S,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one', '1-[(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16, 17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)]ethanone', '3-Hydroxypregn-5-en-20-one', '1-((3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone', 'Pregn-5-n-20-ne, 3-ydroxy-, (3)-', '3β-Hydroxy-5-pregnen-20-one', 'pregnenolone', 'Pregnenolone', '145-13-1']	316.24023	4.515300000000004	missing	mcebio	pluskal_mce_1D2_L6_id
XJDKPLZUXCIMIS-HKWRFOASSA-N	XJDKPLZUXCIMIS	O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc12	O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc12	(E/Z)-BCI	['(E/Z)-BCI', '15982-84-0', '2-benzylidene-3-(cyclohexylamino)-2,3-dihydro-1h-inden-1-one', '(2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one', 'NSC 150117', '(E)-BCI', 'SCHEMBL3698122', 'SCHEMBL3705322', 'CHEMBL2010464', '(E/Z)-BCI(DUSP6 inhibitor)?', 'EX-A3815', 'AKOS021726966', 'AKOS037648917', 'BS-16023', 'HY-126390', 'CS-0103275', 'BRD-A11007541-003-01-9', '(2Z)-3-(CYCLOHEXYLAMINO)-2-(PHENYLMETHYLIDENE)-2,3-DIHYDRO-1H-INDEN-1-ONE', '(E/Z)-BCI(DUSP6 inhibitor)', 'MFCD20232928', '3-(cyclohexylamino)-2-[(Z)-1-phenylmethylidene]-1H-inden-1(3H)-one', '95130-23-7', 'BCI (hydrochloride)', 'BCI hydrochloride', '2-Benzylidene-3-(cyclohexylamino)-2,3-dihydro-1H-inden-1-one hydrochloride', '(E)-BCI (hydrochloride)', 'NSC-150117', 'SCHEMBL6116098', 'CHEMBL1988764', '95130-23-7 (HCl)', '(2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride', '2-Benzylidene-3-(cyclohexylamino)-2,3-dihydro-1H-inden-1-onehydrochloride', '(E/Z)-BCI', 'BCI (hydrochloride)', '95130-23-7']	317.177964	4.765770000000004	positive	mcebio	pluskal_mce_1D2_L6_id
SMOZAZLNDSFWAB-UHFFFAOYSA-N	SMOZAZLNDSFWAB	O=C(O)c1ccc(-c2c3C=Cc(n3)c(-c3ccc(C(=O)O)cc3)c3ccc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4C=Cc2n4)[nH]3)cc1	O=C(O)c1ccc(-c2c3C=Cc(n3)c(-c3ccc(C(=O)O)cc3)c3ccc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4C=Cc2n4)[nH]3)cc1	Nickel ionophore II	"['Nickel ionophore II', 'CHEMBL353314', 'tetrakis(4-carboxyphenyl)porphine', 'Mesotetra(4-Carboxyphenyl)Porphine', '4-[10,15,20-tris(4-carboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzoic acid', 'BDBM50482423', 'J-008194', ""meso-Tetraphenylporphine-4,4',4&Prime;,4&Prime;'-tetracarboxylic acid"", '4-[7,12,17-tris(4-carboxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1(3),?.1?,(1)(1).1(1)(3),(1)?]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-2-yl]benzoic acid', '55266-18-7', 'MnTBAP (chloride)', 'Mn(III) meso-Tetra (4-carboxyphenyl) porphine chloride', '4-[10-(4-carboxylatophenyl)-15,20-bis(4-carboxyphenyl)-21H-porphyrin-22-id-5-yl]benzoate;manganese(3+);hydrochloride', 'Nickel ionophore II', 'MnTBAP (chloride)', '55266-18-7']"	790.206364	7.301800000000007	missing	mcebio	pluskal_mce_1D2_L6_id
XRVDGNKRPOAQTN-FQEVSTJZSA-N	XRVDGNKRPOAQTN	CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CCC(NCCO)c4ccc3)no2)cc1	CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1	Ozanimod	['Ozanimod', '1306760-87-1', 'RPC1063', 'RPC-1063', 'Ozanimod (RPC1063)', '(S)-5-(3-(1-((2-hydroxyethyl)amino)-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile', 'Z80293URPV', 'RPC 1063', 'UNII-Z80293URPV', 'Benzonitrile, 5-(3-((1S)-2,3-dihydro-1-((2-hydroxyethyl)amino)-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl)-2-(1-methylethoxy)-', 'Benzonitrile, 5-[3-[(1S)-2,3-dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(1-methylethoxy)-', 'Ozanimod [INN]', '5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile', '5-{3-[(1S)-1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl}-2-(propan-2-yloxy)benzonitrile', 'Ozanimod [USAN:INN]', 'Ozanimodum', 'OZANIMOD [USAN]', 'Ozanimod; RPC1063', 'Ozanimod (USAN/INN)', 'OZANIMOD [MI]', 'OZANIMOD [WHO-DD]', 'GTPL8709', 'SCHEMBL2195490', 'CHEMBL3707247', 'AMY3373', 'L04AA38', 'DTXSID501026488', 'BCP16513', 'EX-A1316', 'RPC1063;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile', 'RPC1063:RPC-1063', 'BDBM50507186', 'MFCD28386168', 's7952', 'AKOS026674086', 'CCG-268695', 'CS-5070', 'DB12612', 'AC-29883', 'AS-75063', 'HY-12288', 'NS00073379', 'D10968', 'P14657', 'EN300-7393424', 'Q21098986', 'JEU', 'Zeposia', 'J3.612.016I', 'Ozanimod', 'Ozanimod', '1306760-87-1']	404.184841	2.2451	positive	mcebio	pluskal_mce_1D2_L6_id
NEMGRZFTLSKBAP-LBPRGKRZSA-N	NEMGRZFTLSKBAP	CC(NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O	C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O	Safinamide	['Safinamide', '133865-89-1', '(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide', '(2S)-2-[[4-[(3-Fluorophenyl)methoxy]phenyl]methylamino]propanamide', 'Xadago', 'EMD 1195686', 'EMD-1195686', 'UNII-90ENL74SIG', '90ENL74SIG', 'Fce-26743', '2-(4-(3-Fluorobenzyloxy)benzylamino)propionamide', 'CHEMBL396778', 'EC 603-772-2', '(S)-2-(((4-((3-Fluorophenyl)methoxy)phenyl)methyl)amino)propanamide', 'DTXSID601010282', '(2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanamide', 'N2-(4-((3-Fluorbenzyl)oxy)benzyl)-L-alaninamid', 'CHEMBL48582', 'Propanamide, 2-(((4-((3-fluorophenyl)methoxy)phenyl)methyl)amino)-, (S)-', 'Safinamide [USAN:INN]', 'safinamidum', '(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propanamide', 'Safinamida', 'SAFINAMIDE [MI]', 'SAFINAMIDE [INN]', 'Safinamide (USAN/INN)', 'SAFINAMIDE [USAN]', 'SAFINAMIDE [WHO-DD]', 'SCHEMBL69350', '2(s)-(4-(3-fluorobenzyloxy)benzylamino)propionamide', 'GTPL8291', 'BDBM19187', 'N04BD03', 'CHEBI:134718', 'NEMGRZFTLSKBAP-LBPRGKRZSA-N', 'DTXCID701436700', 'HMS3886M21', 'AMY38831', 'BCP12082', 'EX-A2759', 'BDBM50078694', 'MFCD00897036', 's5357', 'AKOS016002015', 'CCG-267489', 'CS-0556', 'DB06654', 'ER-0076', 'NCGC00346529-01', 'NCGC00346529-03', 'AC-26829', 'HY-70057', 'NS00001226', 'S0935', 'D10158', 'A888007', 'EN300-18567503', '(S)-2[4-(3-fluorobenzyloxy)benzylamino]propanamide', 'J-506604', 'Q2211523', '(5)-2-[4-(3-fluorobenzyloxy)benzylamino]propanamide', '(S)-2-((4-(3-fluorobenzoxy)benzyl)amino)propanamide', '(S)-2-[4-(3-fluorobenzyloxy)benzylamino]propanamide', '(S)-2[4-(3-fluorobenzyloxy)benzylamino] propanamide', '(2S)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide', '2(S)-[4-(3-Fluorobenzyloxy) benzylamino] propionamide', '(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propionamide', '(+-)-(S)-2-((p-((m-Fluorobenzyl)oxy)benzyl)amino)propionamide', '(S)-2-[4-(3-Fluoro-benzyloxy)-benzylamino]-propionamide; compound with methanesulfonic acid', 'EMD 1195686;FCE 26743;EMD-1195686;EMD1195686;FCE-26743', 'SAFINAMIDE:(S)-(+)-2-[4-(3-FLUOROBENZYLOXY)BENZYLAMINO]PROPANAMIDEMETHANSULFONATE', 'Safinamide mesylate Intermediate 2', '(S)-(+)-2-[4-(3-FLUOROBENZYLOXY)BENZYLAMINO]PROPANAMIDE METHANSULFONATE', 'FCE 26743; EMD 1195686', 'Safinamide', 'Safinamide', '133865-89-1']	302.143056	1.79627	positive	mcebio	pluskal_mce_1D2_L6_id
CIWBQSYVNNPZIQ-XYWKZLDCSA-N	CIWBQSYVNNPZIQ	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	BETAMETHASONE DIPROPIONATE	['BETAMETHASONE DIPROPIONATE', 'Diprolene', 'Diprosone', 'Alphatrex', 'Maxivate', '5593-20-4', 'Diprolene AF', 'Diproderm', 'Psorion', 'Rinderon DP', 'Betamethasone 17,21-dipropionate', 'Diprosis', 'Diprospan', 'Sch 11460', 'Sernivo', 'Sch-11460', 'Rinderon-DP', 'EINECS 227-005-2', 'S-3440', 'BRN 3638108', 'Betamethasone (as dipropionate)', 'DTXSID2022672', 'CHEBI:31276', 'UNII-826Y60901U', 'S 3440', 'NSC-758415', 'DTXCID302672', 'Betamethasone-17,21-dipropionate', '826Y60901U', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', 'NSC 758415', 'Pregna-1,4-diene-3,20-dione,9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11b,16b)-', 'Betamethasone dipropionate [USAN:USP:JAN]', 'BETAMETHASONE DIPROPIONATE, AUGMENTED', 'ENSTILAR COMPONENT BETAMETHASONE DIPROPIONATE', 'TACLONEX COMPONENT BETAMETHASONE DIPROPIONATE', 'WYNZORA COMPONENT BETAMETHASONE DIPROPIONATE', 'LOTRISONE COMPONENT BETAMETHASONE DIPROPIONATE', 'BETAMETHASONE DIPROPIONATE COMPONENT OF ENSTILAR', 'BETAMETHASONE DIPROPIONATE COMPONENT OF TACLONEX', 'BETAMETHASONE DIPROPIONATE COMPONENT OF WYNZORA', 'LEO-90100 COMPONENT BETAMETHASONE DIPROPIONATE', 'BETAMETHASONE DIPROPIONATE COMPONENT OF LOTRISONE', 'BETAMETHASONE DIPROPIONATE COMPONENT OF LEO-90100', '(11-beta,16-beta)-9-Chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17,21-dipropionate', 'BETAMETHASONE DIPROPIONATE (MART.)', 'BETAMETHASONE DIPROPIONATE [MART.]', 'BETAMETHASONE DIPROPIONATE (USP-RS)', 'BETAMETHASONE DIPROPIONATE [USP-RS]', 'Betamethasone dipropionate (USAN:USP:JAN)', 'BETAMETHASONE DIPROPIONATE (EP MONOGRAPH)', 'BETAMETHASONE DIPROPIONATE [EP MONOGRAPH]', 'BETAMETHASONE DIPROPIONATE (USP MONOGRAPH)', 'BETAMETHASONE DIPROPIONATE [USP MONOGRAPH]', 'beta-Methasone 17,21-dipropionate', '.beta.-Methasone 17,21-dipropionate', 'Betamethasone Dipropionate (Diprolene)', 'Diprolene (TN)', 'NCGC00159360-02', 'NCGC00159443-02', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11.beta.,16.beta.)-', 'Sernivo (TN)', 'Rinderon-DP (TN)', 'betamethasone-dipropionate', 'BETAMETHASONE DIPROP', 'SCHEMBL7519', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-di(propionate)', 'Betamethasone-17,21-dipropionate 100 microg/mL in Acetonitrile', 'CHEMBL1200384', 'Betamethasone DipropionateAugmented', 'component of Betasone (Salt/Mix)', 'component of Alphatrex (Salt/Mix)', 'AMY22130', 'Tox21_113343', 'BDBM50421892', 's1688', 'AKOS015969733', 'Betamethasone dipropionate (JP17/USP)', 'CCG-269732', 'CS-7549', 'KS-5303', 'BETAMETHASONE DIPROPIONATE [JAN]', 'Betamethasone Dipropionate USP, 0.05%', 'BETAMETHASONE DIPROPIONATE [USAN]', 'NCGC00159443-01', 'NCGC00159443-05', '[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate', '2-((2S,10S,11S,13S,15S,17S,1R,14R)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo -14-propanoyloxytetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-3,6-dien-14-yl)-2-o xoethyl propanoate', 'BETAMETHASONE DIPROPIONATE [VANDF]', 'HY-13571', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-beta-methyl-, 17,21-dipropionate', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11beta,16beta)', 'BETAMETHASONE DIPROPIONATE [WHO-DD]', 'CAS-5593-20-4', 'B3166', 'NS00005151', 'BETAMETHASONE 17,21-DIPROPIONATE [MI]', 'BETAMETHASONE DIPROPIONATE [GREEN BOOK]', 'BETAMETHASONE DIPROPIONATE [ORANGE BOOK]', 'D01637', 'AB01274713-01', 'AB01274713_02', 'BETAMETHASONE 17.ALPHA.,21-DIPROPIONATE', 'Q4897349', 'BRD-K58148589-001-03-6', '(11.beta.,16.beta.)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', '(11beta,16beta)-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate', '9-Fluoro-11.beta.,17,21-trihydroxy-16.beta.-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', '9-Fluoro-11.beta.-hydroxy-16.beta.-methyl-3,20-dioxo-17-(propionyloxy)pregna-1,4-dien-21-yl propionate #', '9alpha-Fluoro-11beta,17alpha,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione 17,21-Dipropionate', '9alpha-fluoro-11beta,17alpha,21-trihydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene- 17,21-diyl dipropionate', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-.beta.,17,21-trihydroxy-16-.beta.-methyl-,17,21-dipropionate', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11-HYDROXY-16-METHYL-17,21-BIS(1-OXOPROPOXY)-, (11.BETA.,16.BETA.)', 'BETAMETHASONE DIPROPIONATE', 'Betamethasone dipropionate', '5593-20-4']	504.252332	3.8175000000000026	both	mcebio	pluskal_mce_1D2_L6_id
DNHPDWGIXIMXSA-CXNSMIOJSA-N	DNHPDWGIXIMXSA	CN1Cc2c(cc(Cl)cc2Cl)C(c2cc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c4cc(Cl)cc5Cl)c3)ccc2)C1	CN1Cc2c(cc(Cl)cc2Cl)[C@H](c2cc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c4cc(Cl)cc5Cl)c3)ccc2)C1	Tenapanor	"['Tenapanor', '1234423-95-0', 'AZD1722', 'AZD-1722', 'Tenapanor free base', 'AZD 1722', 'RDX 5791', 'RDX-5791', 'KHK-7791', 'UNII-WYD79216A6', 'RDX5791', 'KHK7791', 'WYD79216A6', '3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-N-(26-((3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)sulfonamido)-10,17-dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosyl)benzenesulfonamide', 'DTXSID40154016', 'RDX013 COMPONENT TENAPANOR', 'RDX-013 COMPONENT TENAPANOR', 'TENAPANOR COMPONENT OF RDX013', '1234423-95-0 (free base)', ""N,N'-(10,17,-Dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosane-1,26-diyl)bis(((4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)"", 'TENAPANOR COMPONENT OF RDX-013', 'Tenapanor [INN]', '12,15-DIOXA-2,7,9-TRIAZAHEPTADECANAMIDE, 17-(((3-((4S)-6,8-DICHLORO-1,2,3,4-TETRAHYDRO-2-METHYL-4-ISOQUINOLINYL)PHENYL)SULFONYL)AMINO)-N-(2-(2-(2-(((3-((4S)-6,8-DICHLORO-1,2,3,4-TETRAHYDRO-2-METHYL-4-ISOQUINOLINYL)PHENYL)SULFONYL)AMINO)ETHOXY)ETHOXY)ETHYL)-8-OXO-', 'Tenapanor [USAN:INN]', 'tenapanorum', '1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea', 'TENAPANOR [MI]', 'Tenapanor (USAN/INN)', 'TENAPANOR [USAN]', 'TENAPANOR [WHO-DD]', 'GTPL8449', 'CHEMBL3304485', 'DTXCID9076507', 'SCHEMBL15267600', 'C50H66Cl4N8O10S2', 'BDBM381823', 'BCP24892', 'BCP28554', 'EX-A2506', 'MFCD28386333', 'Tenapanor; AZD1722; RDX5791', 'US10272079, Compound 002', 'US10272079, Compound 180', 'AKOS037648586', 'CS-6273', 'DB11761', 'AC-36104', 'BS-14732', 'BT178667', 'HY-15991', 'D11652', 'A929505', 'EN300-25927897', 'Q17122912', 'AZD-1722; AZD 1722; AZD1722; RDX 5791; RDX-5791; RDX5791', '17-[[[3-[(4S)-6,8-Dichloro-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl]phenyl]sulfonyl]amino]-N-[2-[2-[2-[[[3-[(4S)-6,8-dichloro-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl]phenyl]sulfonyl]amino]ethoxy]ethoxy]ethyl]-8-oxo-12,15-dioxa-2,7,9-triazaheptadecanamide', '3-{2-[2-(2-{3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzenesulfonamido}ethoxy)ethoxy]ethyl}-1-{4-[({2-[2-(2-{3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzenesulfonamido}ethoxy)ethoxy]ethyl}carbamoyl)amino]butyl}urea', 'Ibsrela', 'J3.655.031G', 'AZD 1722;AZD1722;AZD-1722;RDX5791;RDX 5791;RDX-5791', 'AZD1722; RDX5791', 'Tenapanor', 'Tenapanor', '1234423-95-0']"	1142.309743	5.612320000000009	missing	mcebio	pluskal_mce_1D2_L6_id
BAPRUDZDYCKSOQ-RITPCOANSA-N	BAPRUDZDYCKSOQ	CC(=O)N1CC(O)CC1C(=O)O	CC(=O)N1C[C@H](O)C[C@H]1C(=O)O	Oxaceprol	['Oxaceprol', '33996-33-7', 'N-Acetyl-L-hydroxyproline', '(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid', 'AC-HYP-OH', 'Jonctum', 'Oxaceprol [INN]', 'Oxaceprolum', 'trans-1-Acetyl-4-hydroxy-l-proline', 'L-Proline, 1-acetyl-4-hydroxy-, (4R)-', 'acetyl hydroxyproline', 'N-Acetylhydroxyproline', 'N-Acetyl-trans-4-hydroxy-L-proline', 'UNII-Q0XV76B96L', 'Q0XV76B96L', 'DTXSID2046410', 'AHP 200', 'EINECS 251-780-6', 'Oxaceprolum [INN-Latin]', '(-)-1-Acetyl-4-hydroxy-L-proline', 'DTXCID0026410', 'Oxaceprol (INN)', 'MFCD00037339', 'Oxaceprolum (INN-Latin)', 'OXACEPROL (MART.)', 'OXACEPROL [MART.]', 'Tejuntivo', 'SMR000857165', 'CAS-33996-33-7', 'NCGC00164517-01', 'Jonctum (TN)', '(4R)-1-acetyl-4-hydroxy-L-proline', 'Acetyl-4-hydroxy-L-proline, trans-1-', 'OXACEPROL [MI]', 'Acetyl-L-4-hydroxyproline', 'OXACEPROL [WHO-DD]', 'SCHEMBL25976', 'MLS001332445', 'MLS001332446', '1-Acetyl-4-hydroxy-L-proline', 'CHEMBL1407356', 'D11AX09', 'M01AX24', 'BAPRUDZDYCKSOQ-RITPCOANSA-N', 'HMS2231J23', 'ACETYL HYDROXYPROLINE [INCI]', 'Tox21_112152', 'AB1252', 'AKOS012536015', 'AKOS015837714', 'Tox21_112152_1', 'CCG-266379', 'CS-5680', 'DB13363', 'Nalpha-Acetyl-L-4-trans-hydroxyproline', 'NCGC00274081-01', '2235464-65-8', 'HY-17490', 'TS-00164', 'NS00100258', 'S3997', 'trans-1-Acetyl-4-hydroxy-L-proline, >=98%', 'D07215', 'EN300-1703718', 'A822032', 'Q408948', 'W-106758', '(2S)-1-acetyl-3-hydroxy-pyrrolidine-2-carboxylic acid', 'Z1160837276', '(2S,4R)-1-acetyl-4-hydroxy-2-pyrrolidinecarboxylic acid', '(2s,4r)-1-acetyl-4-hydroxy-pyrrolidine-2-carboxylic acid', 'InChI=1/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s', 'DB-009006', 'Oxaceprol', 'Oxaceprol', '33996-33-7']	173.068808	-0.9473	both	mcebio	pluskal_mce_1D2_L6_id
WOSKHXYHFSIKNG-UHFFFAOYSA-N	WOSKHXYHFSIKNG	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O	Lenvatinib	"['Lenvatinib', '417716-92-8', 'E7080', '4-(3-chloro-4-(3-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide', 'E7080 (Lenvatinib)', 'Lenvatinib (E7080)', 'E-7080', 'ER-203492-00', 'E 7080', 'Lenvatinib free base', 'Kisplyx', 'UNII-EE083865G2', '4-{3-Chloro-4-[(Cyclopropylcarbamoyl)amino]phenoxy}-7-Methoxyquinoline-6-Carboxamide', '4-[3-Chloro-4-(cyclopropylaminocarbonyl)aminophenoxy]-7-methoxy-6-quinolinecarboxamide', 'CHEBI:85994', 'EE083865G2', 'CHEMBL1289601', 'DTXSID50194605', ""4-(3-chloro-4-(N'-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide"", '417716-92-8 (free base)', '4-(3-chloro-4-((cyclopropylaminocarbonyl)amino)phenoxy)-7-methoxy-6-quinolinecarboxamide', '4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide', '4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide', '4-(3-CHLORO-4-((CYCLOPROPYLCARBAMOYL)AMINO)PHENOXY)-7-METHOXYQUINOLINE-6-CARBOXAMIDE', ""N-(4-((6-CARBAMOYL-7-METHOXYQUINOLIN-4-YL)OXY)-2-CHLOROPHENYL)-N'-CYCLOPROPYLUREA"", '6-QUINOLINECARBOXAMIDE, 4-(3-CHLORO-4-(((CYCLOPROPYLAMINO)CARBONYL)AMINO)PHENOXY)-7-METHOXY-', 'Lenvatinib [USAN]', 'Lenvatinib [USAN:INN]', 'lenvatinibum', 'C21H19ClN4O4', '4-(3-Chloro-4-(cyclopropylaminocarbonyl)aminophenoxy)-7-methoxy-6-quinolinecarboxamide', 'LEV', 'Lenvatinib; E7080', 'LENVATINIB [MI]', 'Lenvatinib base- Bio-X', 'LENVATINIB [INN]', 'Lenvatinib (USAN/INN)', 'LENVATINIB [WHO-DD]', 'MLS006011239', 'SCHEMBL864638', 'GTPL7426', 'Multi-Kinase Inhibitor E7080', 'AMY9240', 'DTXCID50117096', 'EX-A249', 'L01XE29', 'WOSKHXYHFSIKNG-UHFFFAOYSA-N', 'BCPP000247', 'HMS3244A07', 'HMS3244A08', 'HMS3244B07', 'HMS3654A14', 'BCP01799', 'BDBM50331094', 'MFCD16038644', 'NSC755980', 'NSC800781', 's1164', 'AKOS025401742', 'BCP9000633', 'CCG-264842', 'CS-0109', 'DB09078', 'NSC-755980', 'NSC-800781', 'SB16580', 'NCGC00263198-01', 'NCGC00263198-04', 'NCGC00263198-07', 'AC-25047', 'AS-16203', 'BL164616', 'HY-10981', 'SMR004702999', 'NS00069283', 'SW219259-1', 'D09919', 'EN300-7418350', 'A825653', 'J-513372', 'Q6523413', 'BRD-K39974922-001-02-7', 'Z2235801899', '4-[3-chloranyl-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-quinoline-6-carboxamide', '4-[3-chloro-4-[[(cyclopropylamino)-oxomethyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide', '6-Quinolinecarboxamide, 4-(3-chloro-4-     (((cyclopropylamino)carbonyl)amino)phenoxy)-7-methoxy-', '6-QUINOLINECARBOXAMIDE, 4-(3-CHLORO-4-(((CYCLOPROPYLAMINO)CARBONYL)AMINO)PHENOXY)- 7-METHOXY-', '6-Quinolinecarboxamide, 4-[3-chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-; 4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide; E 7080; ER 203492-00; Lenvatinib; Lenvima', 'DB-070219', 'FT-0700727', 'Lenvatinib', 'Lenvatinib', '417716-92-8']"	426.109483	1.82093	both	mcebio	pluskal_mce_1D2_L6_id
LIRYPHYGHXZJBZ-UHFFFAOYSA-N	LIRYPHYGHXZJBZ	CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1	CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1	Trametinib	['Trametinib', '871700-17-3', 'GSK1120212', 'Mekinist', 'GSK-1120212', 'JTP 74057', 'JTP-74057', 'GSK 1120212', 'Trametinib (GSK1120212)', 'N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]acetamide', 'TMT212', 'trametinibum', 'UNII-33E86K87QN', 'GSK212', 'CHEBI:75998', 'TMT-212', 'Trametinib [USAN]', '33E86K87QN', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide', 'Trametinib (USAN)', 'MFCD17215075', 'N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide', 'Acetamide, N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-3,4,6,7-tetrahydro-6,8- dimethyl-2,4,7-trioxopyrido(4,3-d)pyrimidin-1(2H)-yl)phenyl)-', 'Trametinib [USAN:INN]', 'JTP74057', 'N-(3-(3-Cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7- tetrahydropyrido(4,3-d)pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-(3-{3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7- tetrahydropyrido(4,3-d)pyrimidin-1(2H)-yl}phenyl)acetamide', 'N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]acetamide', 'QOM', 'TRAMETINIB [MI]', 'TRAMETINIB [INN]', 'TRAMETINIB [VANDF]', 'TRAMETINIB [WHO-DD]', 'SCHEMBL170938', 'GTPL6495', 'GSK1120212 (Trametinib)', 'CHEMBL2103875', 'MEK Inhibitor GSK1120212', 'EX-A022', 'L01XE25', 'LIRYPHYGHXZJBZ-UHFFFAOYSA-N', 'BCPP000218', 'DTXSID901007381', 'HMS3295I05', 'HMS3656J11', 'BCP02307', 'BDBM50531540', 'NSC758246', 'NSC800956', 's2673', 'AKOS015850628', 'AM90271', 'CCG-264976', 'CS-0060', 'DB08911', 'EX-5957', 'NSC-758246', 'NSC-800956', 'SB16553', 'NCGC00263180-01', 'NCGC00263180-07', 'NCGC00263180-14', 'AC-25891', 'AS-19382', 'HY-10999', 'N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodo-anilino)-6,8-dimethyl-2,4,7-trioxo-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide', 'SY067882', 'FT-0688438', 'NS00040692', 'SW218089-2', 'A25168', 'D10175', 'EN300-25299821', 'GSK1120212,JTP-74057, GSK212', 'SR-01000941589', 'J-523325', 'Q7833138', 'SR-01000941589-1', 'BRD-K12343256-001-01-4', 'Acetamide, N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]-', 'N-(3-(3-cyclopropyl-5-(2-fluoro-4-iodophenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide', 'N-[3-[3-Cyclopropyl-5-[(2-Fluoro-4-Iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2h)-yl]phe nyl]acetamide', 'N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxopyrido[3,4-e]pyrimidin-1-yl]phenyl]acetamide', 'N-{3-[3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}ethanimidic acid', 'N-{3-[3-cyclopropyl-5-(2-fluoro-4-iodophenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydro-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl}acetamide', 'GSK1120212 - JTP-74057', 'A1-01871', 'GSK1120212; JTP-74057', 'Trametinib', 'Trametinib', '871700-17-3']	615.07788	4.824820000000003	both	mcebio	pluskal_mce_1D2_L6_id
KCJJINQANFZSAM-HZDSEHBESA-N	KCJJINQANFZSAM	CCC1OC(=O)CC(OC(C)=O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC	CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	TYLVALOSIN	"['TYLVALOSIN', '63409-12-1', 'AIV-tylosin', 'EINECS 264-132-2', 'UNII-9T02S42WQO', '9T02S42WQO', 'Tylosin acetate isovalerte', 'TYLVALOSIN (EMA EPAR: VETERINARY)', 'TYLOSIN ACETATE ISOVALERATE', 'DTXSID901016510', 'TYLOSIN 3-ACETATE 4B-(3-METHYLBUTANOATE)', 'Tylosin, 3-acetate 4B-(3-methylbutanoate)', 'Tylvalosin [USAN]', 'Tylvalosin [USAN:INN]', 'tilvalosina', 'tylvalosine', 'tylvalosinum', ""3-Acetyl-4''-isovaleryltylosin"", 'Aivlosin 17%', 'TYLVALOSIN [MI]', 'TYLVALOSIN [INN]', 'Tylvalosin (USAN/INN)', '3-acetyl-4""-isovaleryltylosin', 'TYLVALOSIN [GREEN BOOK]', 'CHEMBL2103834', 'DTXCID301474699', 'DB11554', 'HY-128423A', 'TYLOSIN ACETATE ISOVALERTE [JAN]', 'NCGC00510884-01', 'CS-0102996', 'D10032', 'Q27273124', '(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(((6-Deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy)methyl)-6-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-4-O-(3-methylbutanoyl)-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl)oxy)-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl acetate', 'Tylvalosin 1000 microg/mL in Acetonitrile', '[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2', '63428-13-7', 'Tylvalosin (tartrate)', 'Tylvalosin tartrate [USAN]', 'AL5667FY0W', 'Tylvalosin tartrate (USAN)', 'Aiviosin', 'Aiviosin [veterinary] (TN)', 'TYLVALOSIN TARTRATE [MI]', 's5201', 'CCG-270651', 'TYLVALOSIN TARTRATE [GREEN BOOK]', ""3-acetyl-4''-isovaleryl tylosin tartrate"", 'HY-128423', 'ACETYLISOVALERYLTYLOSIN TARTRATE [JAN]', 'CS-0099515', 'D10034', 'Q27273977', 'Tylosin, 3-acetate 4B-(3-methylbutanoate), (2R,3R)-2,3-dihydroxybutanedioate salt', 'Acetylisovaleryltylo\u200bsin (tartrate)', 'TYLVALOSIN', 'Tylvalosin (tartrate)', '63428-13-7']"	1041.58723	4.001300000000012	both	mcebio	pluskal_mce_1D2_L7_id
SXYIRMFQILZOAM-HVNFFKDJSA-N	SXYIRMFQILZOAM	COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3	CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	Artemether	['Artemether', '71963-77-4', 'beta-Artemether', 'Dihydroartemisinin methyl ether', 'Artemetherum', 'Artemisininelactol methyl ether', 'Methyl-dihydroartemisinine', 'Artemetero', 'Paluther', 'beta-Dihydroartemisinin methyl ether', 'SM 224', 'Artemetheri', 'Artesaph', 'Falcidol', 'Gvither', 'Malartem', 'CHEBI:195280', 'Dihydroqinghaosu methyl ether', 'Larither', 'Artenam', 'DTXSID7040651', 'Artemos', 'CPD000469218', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane', '.beta.-Artemether', 'SM-224', 'Artemetero [INN-Spanish]', 'Artemetherum [INN-Latin]', 'methoxy(trimethyl)[?]', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane', '10-methoxy-1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane', 'Dihydroquinghaosu methyl ether', 'HSDB 7456', 'C7D6T3H22J', 'NSC 665970', 'UNII-C7D6T3H22J', 'Artimist', 'Qinghao', 'SM224', 'beta artemether', 'Artemether [USAN:INN:BAN]', 'NSC665970', 'NSC-665970', 'NSC-759820', 'NCGC00164591-01', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-10-methoxy-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin', 'Dihydroartemisinin impurity g', 'MLS001424249', 'Artemether (JAN/USAN/INN)', 'CHEMBL566534', 'GTPL9955', 'SCHEMBL1650501', 'Artemether, >=98% (HPLC)', 'DTXCID30819889', 'HMS2052L09', 'HMS2232J21', '3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, decahydro-10-methoxy-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-', 'AMY25769', 'HY-N0402', 'Tox21_112217', 'BDBM50248200', 'AKOS026750084', 'CCG-101180', 'DB06697', 'NC00430', 'NCGC00164591-11', '3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin, decahydro-10-methoxy-3,6,9-trimethyl-, (3-alpha,5a-beta,6-beta,8a-beta,9-alpha,12-beta,12aR)-, (+)-', 'Artemether 100 microg/mL in Acetonitrile', 'SMR000469218', 'CAS-71963-77-4', 'NS00001253', 'D02483', 'EN300-122380', 'AB00698368-05', 'AB00698368_06', 'Q416199', '2-Chloro-3,5-dimethyl-4-methoxypyridinehydrochloride', 'Z1541759910', 'Artemether, United States Pharmacopeia (USP) Reference Standard', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0;{4,13}.0;{8,13}]hexadecane', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene', '(3r,5as,6r,8as,9r,10s,12r,12ar)-decahydro-10methoxy-3,6,9-trimethyl-3,12-epoxy-12h-pyrano[4,3-j]-1,2benzodioxepin', 'D8Z', 'Artemeter', 'CGP 56696', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-10-methoxy-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin', 'ACT03313', 'MFCD00866205', 'Dihydroqinghaosu methyl ether; Dihydroartemisinin methyl ether; SM224', 'Artemether', 'Artemether', '71963-77-4']	298.178024	2.840800000000001	missing	mcebio	pluskal_mce_1D2_L7_id
IKBKZGMPCYNSLU-RGVLZGJSSA-N	IKBKZGMPCYNSLU	CCCCCN=C(N)NN=Cc1c[nH]c2c1cc(OC)cc2	CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2	Tegaserod	"['Tegaserod', '145158-71-0', 'Zelnorm', 'Zelmac', 'tegaserodum', 'HTF 919', 'CHEBI:51043', '2-((5-Methoxy-1H-indol-3-yl)methylene)-N-pentylhydrazinecarboximidamide', 'SDZ-HTF-919', 'CHEMBL76370', 'DTXCID4025955', 'DTXSID6045955', '1-(((5-Methoxyindol-3-yl)methylene)amino)-3-pentylguanidine', 'NCGC00095192-01', '458VC51857', 'UNII-458VC51857', 'MLS001401406', 'Hydrazinecarboximidamide, 2-((5-methoxy-1H-indol-3-yl)methylene)-N-pentyl-', '2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide', 'HYDRAZINECARBOXIMIDAMIDE, 2-((5-METHOXY-1H-INDOL-3-YL)METHYLENE)-N-PENTYL-, (2E)-', 'CAS-145158-71-0', 'Tegaserod (USAN/INN)', 'SMR000471618', '1-[[(5-Methoxyindol-3-yl)methylene]amino]-3-pentylguanidine', '2-((5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene)-N-pentylhydrazinecarboximidamide', 'TEGASEROD [INN]', 'TEGASEROD [MI]', 'TEGASEROD [USAN]', 'Spectrum5_001691', 'TEGASEROD [VANDF]', 'TEGASEROD [WHO-DD]', 'SCHEMBL16464', 'BSPBio_002344', 'BSPBio_003270', 'TEGASEROD [EMA EPAR]', 'SPECTRUM1505823', 'HTF919', 'SCHEMBL8194377', 'SCHEMBL8229619', '1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine', ""N'-[(E)-[(5-methoxy-1H-indol-3-yl)methylidene]amino]-N-pentylguanidine"", 'SCHEMBL15654154', 'SCHEMBL25238967', 'BDBM79022', 'CHEBI:94540', 'cid_6918369', 'A06AX06', '(E)-2-((5-methoxy-1H-indol-3-yl)methylene)-N-pentylhydrazine-1-carboximidamide', 'HMS1922J08', 'Tox21_111481', 'BDBM50240618', 'AKOS015913793', 'Tox21_111481_1', 'AC-4564', 'AM84414', 'DB01079', 'NCGC00095192-02', 'NCGC00095192-03', 'NCGC00095192-04', 'NCGC00095192-05', 'NCGC00095192-08', 'NCGC00095192-11', 'HY-14153', 'LS-14526', 'CS-0003233', 'D06056', 'EN300-117255', 'AB01209613-01', 'AB01209613-03', 'AB01563050_01', 'A909403', 'J-008063', 'BRD-K88743730-001-01-0', 'Z1501480423', ""N'-{[(5-methoxy-1H-indol-3-yl)methylidene]amino}-N-pentylguanidine"", '(2E)-2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide', '(Z)-2-butenedioic acid;1-[[(Z)-(5-methoxy-3-indolylidene)methyl]amino]-2-pentylguanidine', '(Z)-but-2-enedioic acid;1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentylguanidine', '2-amyl-1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]guanidine;maleic acid', '(Z)-but-2-enedioic acid;1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentyl-guanidine', '1044642-88-7', 'Tegaserod maleate', '189188-57-6', 'Tegaserod (maleate)', 'HTF-919', 'Tegaserod maleate [USAN]', 'SDZ-HTF 919', 'E5XNT3RF5A', 'NSC-760425', 'CHEBI:51044', 'Tegaserod maleate (USAN)', '(Z)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine', '3-(5-Methoxy-1H-indol-3-ylmethylene)-N-pentylcarbazimidamide hydrogen maleate', 'Hydrazinecarboximidamide, 2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-, (2Z)-2-butenedioate (1:1)', 'UNII-E5XNT3RF5A', 'SR-05000001865', 'Hydrazinecarboximidamide, 2-((5-methoxy-1H-indol-3-yl)methylene)-N-pentyl-, (2Z)-2-butenedioate (1:1)', 'Zelnorm (TN)', 'SCHEMBL27215', 'SPECTRUM1505215', 'TEGASEROD MALEATE [MI]', 'CHEMBL1516474', 'TEGASEROD MALEATE [VANDF]', '2-[(5-Methoxy-1H-indol-3-yl)methylene]-N-pentyl-hydrazinecarboximidamide maleate', 'REGID_for_CID_6918369', 'TEGASEROD MALEATE [MART.]', 'HMS1922N11', 'HMS3886K04', 'Pharmakon1600-01505215', 'TEGASEROD MALEATE [WHO-DD]', 'BDBM50248157', 'CCG-40062', 'HY-14153A', 'NSC760425', 's5401', 'Tegaserod maleate, >=98% (HPLC)', 'AKOS024458253', 'CS-4234', 'NC00269', 'NSC 760425', 'TEGASEROD MALEATE [ORANGE BOOK]', 'NCGC00095144-01', 'NCGC00095144-02', 'D02730', 'SR-05000001865-1', '2-((5-Methoxy-1H-indol-3-yl)methylene)-N-pentylhydrazine-1-carboximidamide maleate', '1052274-43-7', 'HYDRAZINECARBOXIMIDAMIDE, 2-((5-METHOXY-1H-INDOL-3-YL)METHYLENE)-N-PENTYL-, (2E)-, (2Z)-2-BUTENEDIOATE (1:1)', 'HYDRAZINECARBOXIMIDAMIDE,2-((5-METHOXY-1H-INDOL-3-YL)METHYLENE)-N-PENTYL (2Z)-2-BUTENEDIOATE(1:1)', 'SDZ-HTF-919; HTF-919', 'Tegaserod', 'Tegaserod (maleate)', '189188-57-6']"	301.19026	1.65936	positive	mcebio	pluskal_mce_1D2_L7_id
HWGBHCRJGXAGEU-UHFFFAOYSA-N	HWGBHCRJGXAGEU	Cc1cc(=O)nc(S)[nH]1	Cc1cc(=O)nc(S)[nH]1	56-04-2	['56-04-2', 'Methylthiouracil', '6-Methyl-2-thiouracil', '4-hydroxy-2-mercapto-6-methylpyrimidine', 'Thimecil', '2-Mercapto-6-methylpyrimidin-4-ol', 'Methiocil', 'Alkiron', '2-Thio-6-methyluracil', 'Thiomecil', 'Thiothymin', 'Metacil', 'Basethyrin', 'Prostrumyl', 'Thyreonorm', 'Thyreostat', 'Tiomeracil', 'Antibason', 'Basecil', 'Methacil', 'Methiacil', 'Methicil', 'Muracil', 'Orcanon', 'Strumacil', 'Thiomidil', 'Thioryl', 'Thiuryl', 'Tiotiron', 'Thyril', 'Thyreostat I', 'Tiorale M', '6-Methylthiouracil', '4-Methyl-2-thiouracil', '4(1H)-Pyrimidinone, 2,3-dihydro-6-methyl-2-thioxo-', '6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one', '6-Thio-4-methyluracil', 'Usaf ek-6454', '6-Methyl-2-mercaptouracil', 'Uracil, 6-methyl-2-thio-', '6-methyl-2-sulfanylpyrimidin-4-ol', '6-Methyl-2-thiouracyl', 'Rcra waste number U164', '6-Metil-tiouracile', '2-Mercapto-4-hydroxy-6-methylpyrimidine', '2-Mercapto-6-methylpyrimid-4-one', 'Thiothyron', 'Muracin', 'Methylthiouracil [INN]', '2-Thio-6-methyl-1,3-pyrimidin-4-one', '2-Thio-4-oxo-6-methyl-1,3-pyrimidine', '2-Mercapto-6-methylpyrimidin-4(1H)-one', '2-Mercapto-6-methyl-4-pyrimidinol', 'NSC 193526', 'NSC-193526', 'MTU', '2,3-Dihydro-6-methyl-2-thioxo-4(1H)-pyrimidinone', '2-Mercapto-6-methyl-4-pyrimidone', '6-methyl-2-sulfanylidene-1H-pyrimidin-4-one', 'MLS000069452', 'DTXSID2020890', 'CHEBI:82346', 'QW24888U5F', 'NSC-9378', 'NSC 43815', 'NCGC00091124-02', '6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one', 'Methylthiouracil (INN)', 'SMR000059030', 'Methyl thiouracil', '1123-10-0', 'Methacil (VAN)', 'Alkiron (VAN)', 'DTXCID60890', 'Metacil (VAN)', 'WLN: T6MYMVJ BUS F1', 'Metiltiouracile', 'Metiltiouracilo', 'Metiltiouracile [DCIT]', 'Methylthiouracile', 'Methylthiouracilum', 'CAS-56-04-2', '6-Methyl-2-thio-2,3H)-pyrimidinedione', '6-Methyl-2-(methylthio)-4(3H)-pyrimidinone; 6-Methyl-2-(methylthio)-4-hydroxypyrimidine; 6-Methyl-2-(methylthio)-4-pyrimidone; NSC 193525; NSC 37678', 'CCRIS 409', '6-Metil-tiouracile [Italian]', 'Metiltiouracilo [INN-Spanish]', 'Methylthiouracile [INN-French]', 'Methylthiouracilum [INN-Latin]', '6-Methyl-2-thiouracyl [Czech]', 'HSDB 3366', 'EINECS 200-252-3', '4-Hydroxy-6-methyl-2-thiopyrimidine', 'RCRA waste no. U164', 'Methylthiouracil [USP:INN]', 'UNII-QW24888U5F', 'AI3-25476', '6-Methyl-2-thio-2,4-(1H3H)-pyrimidinedione', '6-Methyl-2-thio-2,4-(1H,3H)-pyrimidinedione', 'Thimecil (TN)', 'Prestwick_330', 'Methyl-6-thiouracil', '6-Methyl-4-oxo-2-thioxo1,2,3,4-tetrahydropyrimidine', 'Spectrum_001031', 'Opera_ID_172', 'Spectrum2_001276', 'Spectrum3_000676', 'Spectrum4_000864', 'Spectrum5_001325', '2-Thiouracil, 6-methyl-', 'BSPBio_002371', 'KBioGR_001527', 'KBioSS_001511', 'METHYLTHIOURACIL [MI]', 'MLS002415706', 'MLS004491793', 'DivK1c_000719', 'SCHEMBL159989', 'SPECTRUM1500408', 'SPBio_001272', 'METHYLTHIOURACIL [HSDB]', 'METHYLTHIOURACIL [IARC]', 'CHEMBL1330588', 'METHYLTHIOURACIL [MART.]', 'SCHEMBL11433163', 'URACIL,6-METHYL,2-THIO', 'HMS502D21', 'KBio1_000719', 'KBio2_001511', 'KBio2_004079', 'KBio2_006647', 'KBio3_001591', 'METHYLTHIOURACIL [WHO-DD]', 'NSC9378', 'NINDS_000719', 'HMS1757B09', 'HMS1923M13', 'HMS2091F08', 'HMS2231B20', 'HMS3370O12', 'HMS3652O03', 'KUC108906N', 'Pharmakon1600-01500408', 'BCP21374', 'HY-B0513', 'NSC 9378', 'STR00648', 'Tox21_111088', 'Tox21_201870', 'Tox21_300497', 'BBL013188', 'CCG-39119', 'MFCD00006040', 'NSC193526', 'NSC757116', 's3138', 'STL163967', 'STL352586', 'STL352692', 'AKOS000119183', 'AKOS001015710', 'AKOS001777669', 'AKOS002663079', 'AKOS025117304', 'Tox21_111088_1', '4-hydroxy-6-methyl-pyrimidine-2-thiol', 'AM87068', 'CCG-214821', 'DB13644', 'KSC-27-038', 'NSC-757116', 'PS-4510', '6-methyl-2-thioxo-1H-pyrimidin-4-one', 'IDI1_000719', 'NCGC00091124-01', 'NCGC00091124-03', 'NCGC00091124-04', 'NCGC00091124-05', 'NCGC00091124-06', 'NCGC00093364-02', 'NCGC00178683-01', 'NCGC00254505-01', 'NCGC00259419-01', '4-Hydroxy-2-mercapto-6-methyl pyrimidine', '6-methyl-2-sulfanylpyrimidin-4(3H)-one', 'AC-10803', 'SBI-0051446.P003', '4-hydroxy-6-methylpyrimidine-2(1h)-thione', 'EU-0095998', 'FT-0621218', 'M0443', 'SW088218-2', 'EN300-16769', '4-Hydroxy-2-mercapto-6-methylpyrimidine, 95%', '6-Methyl-2-thio-2,4(1H,3H)-pyrimidinedione', 'C19265', 'D07231', 'A830898', 'AC-907/30003038', 'SR-05000002026', '2,3-dihydro-6-methyl-2-thioxopyrimidin-4(1H)-one', '4[1H]-Pyrimidinone, 2,3-dihydro-6-methyl-thioxo', '6-Methyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone', 'Q6824062', 'SR-05000002026-1', 'W-105535', '6-Methyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone #', 'Z56771013', '6-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine', 'F0213-0019', 'F0827-0300', '6-Methyl-2-thiouracil, VETRANAL(TM), analytical standard', '6-Methyl-2-thiouracil, purum, >=98.0% S basis (elemental analysis)', '56-04-2', 'Methylthiouracil', '56-04-2']	142.020084	1.1041899999999998	negative	mcebio	pluskal_mce_1D2_L7_id
FXNFHKRTJBSTCS-UHFFFAOYSA-N	FXNFHKRTJBSTCS	O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2	O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2	baicalein	['baicalein', '491-67-8', '5,6,7-Trihydroxyflavone', 'Noroxylin', '5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one', 'Biacalein', 'BaiKalein', '5,6,7-trihydroxy-2-phenylchromen-4-one', '5,6,7-trihydroxy-2-phenyl-chromen-4-one', 'MFCD00017459', 'NSC 661431', 'NSC-661431', 'CHEBI:2979', 'UNII-49QAH60606', 'NSC661431', '49QAH60606', '5,6,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one', 'CHEMBL8260', 'DTXSID2022389', '5,7-Trihydroxyflavone', 'BAICALEIN (USP-RS)', 'BAICALEIN [USP-RS]', 'Baicelein', 'Sho-saiko-to', 'SMR000112462', 'SR-01000597499', '4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-phenyl-', 'Baicalein, 8', 'Baicalein,(S)', '3WL', 'Baicalein, 14', 'Baicalein, 98%', 'Spectrum_000427', 'Tocris-1761', 'SpecPlus_000758', 'BAICALEIN [MI]', 'BAICALEIN [INCI]', 'Spectrum2_000466', 'Spectrum3_001608', 'Spectrum4_000537', 'Spectrum5_001418', 'BAICALEIN [WHO-DD]', 'Oprea1_765614', 'BSPBio_003215', 'KBioGR_001173', 'KBioSS_000907', 'MLS002473007', 'MLS006011756', 'BIDD:ER0121', 'DivK1c_006854', 'SCHEMBL139617', 'SPECTRUM1504002', 'SPBio_000572', 'DTXCID802389', 'GTPL5144', 'KBio1_001798', 'KBio2_000907', 'KBio2_003475', 'KBio2_006043', 'KBio3_002435', 'HMS1922O22', 'HMS2267F15', 'HMS3268C22', 'HMS3412F14', 'HMS3649O19', 'HMS3655P18', 'HMS3676F14', 'BCP14393', 'HY-N0196', 'TNP00121', 'BDBM50009001', 'CCG-38705', 'LMPK12111095', 'NSC729192', 's2268', 'AKOS005747014', 'AC-7991', 'CS-6159', 'NSC-729192', 'SDCCGMLS-0066744.P001', 'Baicalein, analytical reference material', 'SMP1_000037', 'NCGC00017236-01', 'NCGC00017236-02', 'NCGC00017236-03', 'NCGC00017236-04', 'NCGC00017236-05', 'NCGC00017236-06', 'NCGC00017236-07', 'NCGC00017236-08', 'NCGC00017236-10', 'NCGC00017236-11', 'NCGC00025282-01', 'NCGC00025282-02', 'NCGC00025282-03', 'NCGC00025282-04', 'NCGC00178204-01', 'AS-57923', 'PD132943', 'SY057137', '5,6,7-Trihydroxy-2-phenyl-chroman-4-one', 'FT-0622548', 'NS00097437', 'SW219229-1', 'T2721', 'EN300-303171', 'S00113', '5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one', 'A827663', 'Q-100550', 'Q2879363', 'SR-01000597499-1', 'SR-01000597499-3', 'SR-01000597499-4', 'SR-01000597499-6', 'W-202870', '5,6,7-Trihydroxy-2-phenyl-(4H)-1-benzopyran-4-one', 'BRD-K72327355-001-02-2', 'BRD-K72327355-001-06-3', 'Z1824568302', 'ALBB-028286', 'BBL027840', 'STL146746', 'baicalein', 'Baicalein', '491-67-8']	270.052823	1.2810200000000005	both	mcebio	pluskal_mce_1D2_L7_id
GKTSTVGKOKZFKP-UHFFFAOYSA-N	GKTSTVGKOKZFKP	COc1cc2c(cc1)[nH]cc2CN1CCCC2(CCN(c3nc(C)cc(C)n3)CC2)C1=O	COc1cc2c(cc1)[nH]cc2CN1CCCC2(CCN(c3nc(C)cc(C)n3)CC2)C1=O	Orexin receptor antagonist 2	['Orexin receptor antagonist 2', '1457940-75-8', 'CHEMBL2435400', '9-(4,6-Dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one', '9-(4,6-Dimethylpyrimidin-2-yl)-2-((5-methoxy-1H-indol-3-yl)methyl)-2,9-diazaspiro[5.5]undecan-1-one', 'starbld0002700', 'BDBM50441372', 'AKOS040756248', 'MS-27753', 'HY-136922', 'CS-0135135', 'G17626', 'Orexin receptor antagonist 2', 'Orexin receptor antagonist 2', '1457940-75-8']	433.247775	2.5569700000000006	positive	mcebio	pluskal_mce_1D2_L7_id
UWVCYNXVZRDWSD-UNZYHPAISA-N	UWVCYNXVZRDWSD	CCN(CC)C(=O)CC(C)(C(=O)C=Cc1cc(OC)c(OC)cc1)C(=O)C=Cc1cc(OC)c(OC)cc1	CCN(CC)C(=O)CC(C)(C(=O)/C=C/c1cc(OC)c(OC)cc1)C(=O)/C=C/c1cc(OC)c(OC)cc1	TML-6	['TML-6', '1462868-88-7', 'SCHEMBL21392617', '(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-N,N-diethyl-3-methyl-4-oxohex-5-enamide', 'AKOS040755648', 'MS-29697', 'HY-137315', 'CS-0137646', 'G17600', 'TML-6', 'TML-6', '1462868-88-7']	523.257003	2.891540000000001	positive	mcebio	pluskal_mce_1D2_L7_id
GKDRMWXFWHEQQT-UHFFFAOYSA-N	GKDRMWXFWHEQQT	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	Fostamatinib	['Fostamatinib', '901119-35-5', 'R788', 'Fostamatinib (R788)', 'Tavlesse', 'R788 compound', 'Tavalisse', 'R-935788 Free acid', 'Fostamatinib(R788)', 'R-788 Free acid', 'R935788 FREE ACID', 'R788 FREE ACID', 'R 788', 'R-788', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'UNII-SQ8A3S5101', 'R 788 compound', 'Fostamatinib [USAN]', 'SQ8A3S5101', 'R7935788', 'Fostamatinib (USAN)', '2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-', '(6-((5-FLUORO-2-((3,4,5-TRIMETHOXYPHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-PYRIDO(3,2-B)(1,4)OXAZIN-4-YL)METHYL DIHYDROGEN PHOSPHATE', '[6-({5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}amino)-2,2-Dimethyl-3-Oxo-2,3-Dihydro-4h-Pyrido[3,2-B][1,4]oxazin-4-Yl]methyl Dihydrogen Phosphate', 'Fostamatinib [USAN:INN]', 'fostamatinibum', 'R-935788', '2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-', 'R788 (Fostamatinib)', 'FOSTAMATINIB [MI]', 'FOSTAMATINIB [INN]', 'FOSTAMATINIB [WHO-DD]', 'GTPL7796', 'SCHEMBL1201371', 'CHEMBL2103830', 'EX-A108', 'GKDRMWXFWHEQQT-UHFFFAOYSA-N', 'BCPP000226', 'DTXSID401009170', 'HMS3651H09', 'BCP01871', 'BDBM50431381', 'HY-13038A', 'MFCD16628163', 'NSC800102', 's2625', 'AKOS025404920', 'AM81257', 'BCP9000704', 'CCG-270128', 'DB12010', 'NSC-800102', 'PB25570', 'NCGC00346622-01', 'NCGC00346622-02', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxo-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'AC-30126', 'AS-56399', 'FT-0699180', 'NS00072506', 'SW219234-1', 'D09347', 'A857764', 'EN300-20332957', 'J-517972', 'Q5473550', 'Z2235801948', 'R788;R7935788;R 788;R 7935788;R-788;R-7935788', '(6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl dihydrogen phosphate', '(6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-3-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)methyl dihydrogen phosphate', '[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[2,3-e][1,4]oxazin-4-yl]methyl dihydrogen phosphate', '{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxy}phosphonic acid', '2RC', '6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-2h-pyrido(3,2-b)-1,4-oxazi n-3(4h)-one', '6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'R 788; 6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'Fostamatinib', 'Fostamatinib', '901119-35-5']	580.148291	-0.6581899999999985	both	mcebio	pluskal_mce_1D2_L7_id
YCXFHPUBGMMWJQ-PMERELPUSA-N	YCXFHPUBGMMWJQ	Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1	Cc1cc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1	145084-28-2	"['145084-28-2', 'YM022', 'YM-022', 'YM 022', 'UNII-772CP7W12N', 'CHEMBL115121', '772CP7W12N', '3-(3-methylphenyl)-1-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea', ""Urea, N-[(3R)-2,3-dihydro-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)-"", '(R)-1-(2-Oxo-1-(2-oxo-2-(o-tolyl)ethyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(m-tolyl)urea', ""(R)-N-[2,3-DIHYDRO-1-[2-(2-METHYLPHENYL)-2-OXOETHYL]-2-OXO-5-PHENYL-1H-1,4-BENZODIAZEPIN-3-YL]-N'-(3-METHYLPHENYL)-UREA"", '1-(3-methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea', ""UREA, N-((3R)-2,3-DIHYDRO-1-(2-(2-METHYLPHENYL)-2-OXOETHYL)-2-OXO-5-PHENYL-1H-1,4-BENZODIAZEPIN-3-YL)-N'-(3-METHYLPHENYL)-"", 'YM022 Racemate', 'GTPL888', ""1-(2,3-Dihydro-1-(2'-methylphenacyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea"", 'SCHEMBL2870373', 'DTXSID40932492', 'YCXFHPUBGMMWJQ-PMERELPUSA-N', 'VFA08428', 'BDBM50056101', 'PDSP1_000902', 'PDSP2_000888', 'AKOS027378207', 'NCGC00092280-01', 'MS-29592', ""Urea, N-(2,3-dihydro-1-(2-(2-methylphenyl)-2-oxoethyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)-, (R)-"", 'HY-103355', 'YM 022, >=98% (HPLC)', 'CS-0027718', 'J-008051', 'Q27089258', '(R,Z)-1-(2-oxo-1-(2-oxo-2-o-tolylethyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolylurea', '1-[(R)-2-Oxo-1-(2-oxo-2-o-tolyl-ethyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea', ""N'-(3-Methylphenyl)-N-{1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl}carbamimidic acid"", 'r-1-(2,3-dihydro-1-(2-methylphenacyl)-2-oxo-5-phenyl-1h-1,4-benzodiazepin-3-yl)-3(3-methylphenyl)urea', ""(R)-N-[2,3-Dihydro-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea"", '145084-28-2', 'YM022', '145084-28-2']"	516.216141	4.483370000000004	positive	mcebio	pluskal_mce_1D2_L7_id
INDFMVADKKBSSU-UHFFFAOYSA-N	INDFMVADKKBSSU	Cc1c(C(=O)O)cc(-c2c(OC(F)(F)F)ccc(Br)c2)n1CC1CCCCC1	Cc1c(C(=O)O)cc(-c2c(OC(F)(F)F)ccc(Br)c2)n1CC1CCCCC1	TPC2-A1-P	['TPC2-A1-P', '5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methyl-1H-pyrrole-3-carboxylic acid', '2804595-86-4', '5-(5-Bromo-2-(trifluoromethoxy)phenyl)-1-(cyclohexylmethyl)-2-methyl-1H-pyrrole-3-carboxylic acid', 'GTPL11849', 'MFCD32878271', 'MS-28429', 'SY312356', 'HY-131615', 'CS-0137605', 'G17599', 'TPC2-A1-P', 'TPC2-A1-P', None]	459.06569	5.451270000000004	missing	mcebio	pluskal_mce_1D2_L7_id
SORUXVRKWOHYEO-FRUGGTEYSA-N	SORUXVRKWOHYEO	CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	C[C@@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Timosaponin Bii	['Timosaponin Bii', 'Timosaponin B II', '136656-07-0', '(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'Prototimosaponin A III', 'Timosaponin B2', 'Prototimosaponin AIII', 'CHEMBL454275', 'CHEBI:184112', 'HMS3887C11', 's9273', 'AKOS037514868', 'CCG-270574', 'Q-100140', 'Timosaponin Bii', 'Timosaponin BII', '136656-07-0']	920.49808	-1.7791999999999868	both	mcebio	pluskal_mce_1D2_L8_id
RRZVGDGTWNQAPW-UHFFFAOYSA-N	RRZVGDGTWNQAPW	Cn1cc(CCn2cnc(-c3cn(C)nc3)c2-c2ccc(C#N)cc2)cn1	Cn1cc(CCn2cnc(-c3cn(C)nc3)c2-c2ccc(C#N)cc2)cn1	BAZ2-ICR	['BAZ2-ICR', '1665195-94-7', '4-(4-(1-Methyl-1H-pyrazol-4-yl)-1-(2-(1-methyl-1H-pyrazol-4-yl)ethyl)-1H-imidazol-5-yl)benzonitrile', 'CHEMBL4296718', '4-[4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-5-yl]-benzonitrile', '4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzonitrile', '4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile', 'inhibitor 13 [PMID: 25719566]', '4-[4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-5-yl]benzonitrile', 'GTPL8571', 'SCHEMBL24511077', 'EX-A746', 'AMY16845', 'BCP23999', 'BDBM50078630', 'MFCD28166490', 'NSC783018', 'AKOS025142070', 'NSC-783018', 'BAZ2-ICR, >=98% (HPLC)', 'NCGC00384197-02', 'AC-31566', 'BP-25348', 'HY-19336', 'MS-25607', 'CS-0015282', 'F17403', 'Q27074923', 'U1Z', 'FT-0700236', '4-[1-[2-(1-Methyl-1H-pyrazole-4-yl)ethyl]-4-(1-methyl-1H-pyrazole-4-yl)-1H-imidazole-5-yl]benzonitrile', '4-[4-(1-Methyl-1H-pyrazole-4-yl)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-5-yl]benzonitrile', 'BAZ2-ICR', 'BAZ2-ICR', '1665195-94-7']	357.170194	1.92902	positive	mcebio	pluskal_mce_1D2_L8_id
BXVNPOBNVRBOOV-UHFFFAOYSA-N	BXVNPOBNVRBOOV	Cc1c2cc(NC(=O)C3CCCCC3)ccc2nc(N2CCOCC2)c1	Cc1c2cc(NC(=O)C3CCCCC3)ccc2nc(N2CCOCC2)c1	442898-34-2	['442898-34-2', 'NCGC00092410', 'ML008', 'N-[4-methyl-2-(4-morpholinyl)-6-quinolinyl]cyclohexanecarboxamide', 'N-(4-methyl-2-morpholinoquinolin-6-yl)cyclohexanecarboxamide', 'N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)cyclohexanecarboxamide', 'Aminoquinoline compound, 1', 'ml-008', 'MLS002474532', 'CHEMBL403714', 'SCHEMBL14332218', 'BDBM18428', 'CHEBI:93437', 'EX-A4750', 'AKOS001781880', 'NCGC00092410?', 'NCGC00092410-01', 'NCGC00092410-02', 'MS-25498', 'SMR001398705', 'HY-114043', 'CS-0064922', 'G13849', 'SR-01000548974', 'SR-01000548974-1', 'Q27165134', 'N-[4-methyl-2-(morpholin-4-yl)quinolin-6-yl]cyclohexanecarboxamide', '442898-34-2', 'NCGC00092410', '442898-34-2']	353.210327	2.654270000000001	both	mcebio	pluskal_mce_1D2_L8_id
HPZJMUBDEAMBFI-WTNAPCKOSA-N	HPZJMUBDEAMBFI	CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO	C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO	DAMGO	['DAMGO', 'DAGO', '78123-71-4', 'glyol', 'Dagol', 'DAMGE', '2-Ala-4-mephe-5-gly-enkephalin', 'Tyr-ala-gly-(nme)phe-gly-ol', 'RX 783006', '(D-Ala(2)-mephe(4)-gly-ol(5))enkephalin', '(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide', 'Enkephalin, ala(2)-mephe(4)-gly(5)-', 'CHEBI:272', 'CHEMBL38874', 'Tyr-D-Ala-Gly-MePhe-Gly-ol', 'Enkephalin, alanyl(2)-methylphenylalanyl(4)-glycine(5)-', '[D-Ala2, NMe-Phe4, Gly-ol5]-enkephalin', '[3H]DAMGO', 'Tyr-D-Ala-Gly-MePhe-Gly(ol)', 'Tyr-D-Ala-Gly-NMe-Phe-Gly-ol', 'Tyr-D-Ala-Gly-(NMe)Phe-Gly-ol', 'Tyr-D-Ala-Gly-N(Me)Phe-Gly-ol', 'Tyr-D-Ala-Gly-N-Me-Phe-Gly-ol', 'Ala(2)-mephe(4)-gly-ol(5) enkephalin', 'Tyr-D-Ala-Gly-N-Methyl-Phe-Gly-ol', 'D-Ala2-MePhe4-Met(0)5-enkephalin-ol', '950492-85-0', 'Enkephalin, Ala(2)-MePhe(4)-Gly-ol(5)-', 'C26H35N5O6', 'H-Tyr-D-Ala-Gly-N-Me-Phe-Glycinol', '2YM5VT3MNR', 'RX783006;Dagol', 'L-Phenylalaninamide, L-tyrosyl-D-alanylglycyl-N-(2-hydroxyethyl)-Nalpha-methyl-', 'Tyr-DAla-Gly-MePhe-Gly-ol', 'SCHEMBL725750', 'GTPL1647', 'Tyr-D-Ala-Gly-NMePhe-Gly-ol', 'BDBM21015', 'H-Tyr-D-Ala-Gly-MePhe-Gly-ol', 'Tyr-D-Ala2-Gly-NMePhe-Gly-ol', 'DTXSID30228775', 'HPZJMUBDEAMBFI-WTNAPCKOSA-N', 'HY-P0210', 'Tyr-D-Ala-Gly-N(CH3)Phe-Gly-ol', 'H-Tyr-D-Ala-Gly-N(Me)Phe-Gly-ol', 'HB2409', 'AKOS024456435', 'NCGC00167303-01', '(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide', 'AS-83278', 'BD173150', 'BD174973', 'CS-0021316', 'Q5204254', '[tyrosyl-3,5-3H(N)]-D-Ala2-Mephe4-glyol5-enkephalin', '3: PN: WO2009046859 PAGE: 98 CLAIMED PROTEIN', '158: PN: US20030176421 PAGE: 54-55 CLAIMED PROTEIN', 'L-TYROSYL-D-ALANYLGLYCYL-N-(2-HYDROXYETHYL)-N.ALPHA.-METHYL-L-PHENYLALANINAMIDE', 'L-Tyrosyl-D-alanylglycyl-N-(2-hydroxyethyl)-Nalpha-methyl-L-phenylalaninamide', '(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-N-methylacetamido}-N-(2-hydroxyethyl)-3-phenylpropanamide', '(2S)-2-amino-N-[(1R)-2-[[2-[[(1S)-1-benzyl-2-(2-hydroxyethylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide', '(S)-2-amino-N-((R)-1-(2-(((S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl)(methyl)amino)-2-oxoethylamino)-1-oxopropan-2-yl)-3-(4-hydroxyphenyl)propanamide', 'Benzenepropanimidic?acid, .alpha.-amino-4-hydroxy-N-[(1R,2Z)-2-hydroxy-2-[[2-[[(1S,2Z)-2-hydroxy-2-[(2-hydroxyethyl)imino]-1-(phenylmethyl)ethyl]methylamino]-2-oxoethyl]imino]-1-methylethyl]-, (.alpha.S)-', 'DAMGO (TFA)', 'DAMGO', 'DAMGO', '78123-71-4']	513.258734	-1.5107299999999932	both	mcebio	pluskal_mce_1D2_L8_id
GTPHQORJKFJIRB-JTQLPTLWSA-N	GTPHQORJKFJIRB	CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O	C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	Frakefamide	['Frakefamide', '188196-22-7', 'Frakefamide [INN]', 'BCH-3963', 'LEF-576', 'SPD-759', 'DM32B4GU70', '(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide', '(S)-2-amino-N-((R)-1-(((S)-1-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)amino)-3-(4-fluorophenyl)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)-3-(4-hydroxyphenyl)propanamide', 'UNII-DM32B4GU70', 'SPD759', 'CHEMBL3989481', 'DTXSID701030318', 'L-Tyrosyl-D-alanyl-p-fluoro-L-phenylalanyl-L-phenylalaninamide', 'L-Tyrosyl-D-alanyl-L-(4-fluoro)phenylalanyl-L-phenylalanylamide', 'AKOS040733195', 'HY-106147', 'CS-0024984', 'Q5477806', 'L-Tyrosyl-D-alanyl-p-fluoro-L-phenylalanyl-L-phenylalaninamide.', 'Frakefamide (TFA)', 'HY-106147B', 'MS-31078', 'CS-0122452', 'Frakefamide', 'Frakefamide (TFA)', None]	563.254397	0.2195600000000038	both	mcebio	pluskal_mce_1D2_L8_id
CGQCWMIAEPEHNQ-UHFFFAOYSA-N	CGQCWMIAEPEHNQ	COc1c(O)ccc(C(O)C(=O)O)c1	COc1c(O)ccc(C(O)C(=O)O)c1	Vanillylmandelic acid	"['Vanillylmandelic acid', '55-10-7', 'dl-4-Hydroxy-3-methoxymandelic acid', '2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid', '4-HYDROXY-3-METHOXYMANDELIC ACID', '2394-20-9', 'Vanilmandelic acid', 'DL-vanillylmandelic acid', 'VMA', '53587-34-1', '(+/-)-Vanillylmandelic acid', 'DL-vanillomandelic acid', 'DL-4-HYDROXY-3-METHOXYMANDELIC-2-D1 ACID', 'Hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid', 'dl-3-Methoxy-4-hydroxymandelic acid', 'Mandelic acid, 4-hydroxy-3-methoxy-', 'Benzeneacetic acid, .alpha.,4-dihydroxy-3-methoxy-', 'CHEBI:20106', 'Vanillomandelic acid', '3-Methoxy-4-hydroxymandelate', 'Vanillinmandelic Acid', '0DQI268449', '(4-Hydroxy-3-methoxyphenyl)glycolic acid', '3-Methoxy-4-hydroxyphenylhydroxyacetic acid', '3-methoxy-4-hydroxymandelic acid', 'Benzeneacetic acid, a,4-dihydroxy-3-methoxy-, (A+/-)-', '4-Hydroxy-3-methoxy-DL-mandelic acid', ""4'-Hydroxy-3'-methoxymandelic acid"", 'UNII-0DQI268449', 'Vanillomandelc acid', 'Benzeneacetic acid, alpha,4-dihydroxy-3-methoxy-', 'EINECS 200-224-0', 'MFCD00004235', '(y)-Vanillylmandelic acid', '(?)-Vanillylmandelic acid', 'Lopac0_000602', 'Oprea1_553862', 'MLS002153465', 'SCHEMBL134326', '(.+/-.)-Vanilmandelic acid', 'GTPL6645', 'VANILMANDELIC ACID [MI]', 'CHEMBL1256396', 'FEMA NO. 4660', 'SCHEMBL10085823', 'DTXSID10861583', 'HMS2235H06', 'HMS3261J06', 'HMS3371D20', '(+/-)-VANILMANDELIC ACID', 'BCP33203', 'Tox21_500602', 'STL558222', '4-hydroxy-3-methoxyphenylglycolic acid', 'AKOS015851906', 'CCG-204691', 'LP00602', 'SDCCGSBI-0050584.P002', 'NCGC00015492-02', 'NCGC00015492-03', 'NCGC00015492-04', 'NCGC00015492-05', 'NCGC00015492-07', 'NCGC00093978-01', 'NCGC00093978-02', 'NCGC00093978-03', 'NCGC00261287-01', 'AS-62192', 'SMR001230822', 'DB-071947', 'DB-349286', 'HY-113121', 'CS-0059631', 'EU-0100602', 'H0268', 'NS00015078', 'S6613', '( inverted question mark)-Vanillylmandelic acid', 'C05584', 'D90829', 'H 0131', 'H-6500', '(+/-)-3-METHOXY-4-HYDROXYMANDELIC ACID', 'EN300-1868166', 'Hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid #', 'A817001', 'dl-.alpha.,4-Dihydroxy-3-methoxyphenylacetic acid', 'Q901369', 'SR-01000075241', '2-(4-Hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid', 'SR-01000075241-1', ""2-(4'-Hydroxy-3'-methoxyphenyl) 2-hydroxyethanoic acid"", 'DCD57880-FBEE-4ED4-A834-92387D266E8A', 'DL-4-Hydroxy-3-methoxymandelic acid, analytical standard', '( inverted question mark)-4-Hydroxy-3-methoxymandelic acid', 'DL-4-Hydroxy-3-methoxymandelic acid, >=98% (TLC), powder', 'DL-4-HYDROXY-3-METHOXYMANDELIC ACID (DL-VANILLYLMANDELIC ACID)', '4-Hydroxy-3-methoxy-DL-mandelic acid;2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetic acid', 'FT-0634243', 'FT-0669752', 'FT-0669753', 'Vanillylmandelic acid', 'Vanillylmandelic acid', '55-10-7']"	198.052823	-0.4607300000000003	negative	mcebio	pluskal_mce_1D2_L8_id
WDRYRZXSPDWGEB-UHFFFAOYSA-N	WDRYRZXSPDWGEB	O=C(O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12	O=C(O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12	lonidamine	['lonidamine', '50264-69-2', '1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylic acid', 'Diclondazolic acid', 'Doridamina', 'DICA', 'Lonidamina', 'Lonidaminum', '1-[(2,4-dichlorophenyl)methyl]-1H-indazole-3-carboxylic acid', 'Lonidamin', 'AF 1890', 'C15H10Cl2N2O2', '1-(2,4-Dichlorbenzyl)-indazole-3-carboxylic acid', '1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid', 'Lonidamine (INN)', 'AF-1890', '1-(2,4-dichlorobenzyl)indazole-3-carboxylic acid', 'NSC-741419', 'NSC-758419', 'MLS000028822', 'U78804BIDR', 'DTXSID5020782', 'CHEBI:50138', '1H-Indazole-3-carboxylic acid, 1-((2,4-dichlorophenyl)methyl)-', '1H-Indazole-3-carboxylic acid, 1-[(2,4-dichlorophenyl)methyl]-', 'AF-1890;Diclondazolic Acid;DICA', 'MFCD00866285', 'NCGC00015609-03', 'SMR000058467', 'LONIDAMINE [INN]', 'Lonidaminum [INN-Latin]', 'Lonidamina [INN-Spanish]', 'DTXCID90782', 'Doridamina (TN)', 'Dichlondazolic acid', 'CAS-50264-69-2', 'CCRIS 3516', 'Lonidamine [INN:BAN]', 'SR-01000075961', 'EINECS 256-510-0', 'BRN 0894483', 'UNII-U78804BIDR', 'KN-228', 'TH-070', 'Tocris-1646', 'LONIDAMINE [MI]', 'Lopac-L-4900', 'L 4900', 'LONIDAMINE [MART.]', 'SCHEMBL7134', 'LONIDAMINE [WHO-DD]', 'Lopac0_000718', 'cid_39562', 'CHEMBL1257030', 'BDBM59775', 'GTPL12601', '1H-Indazole-3-carboxylic acid, 1-(2,4-dichlorobenzyl)-', 'WDRYRZXSPDWGEB-UHFFFAOYSA-N', 'HMS2234H24', 'HMS3262O17', 'HMS3268K09', 'HMS3369I01', 'HMS3412P05', 'HMS3651F09', 'HMS3676P05', 'HMS3874D03', 'Pharmakon1600-01503225', 'BCP06555', 'HY-B0486', 'Tox21_110181', 'Tox21_202306', 'Tox21_500718', 'AF1890', 'HB0993', 'NSC741419', 'NSC758419', 's2610', 'AKOS012842739', 'Tox21_110181_1', 'AC-5626', 'CCG-204803', 'DB06266', 'LP00718', 'NSC 741419', 'NSC 758419', 'SDCCGSBI-0050696.P003', 'NCGC00015609-01', 'NCGC00015609-02', 'NCGC00015609-04', 'NCGC00015609-05', 'NCGC00015609-06', 'NCGC00015609-07', 'NCGC00015609-08', 'NCGC00015609-09', 'NCGC00015609-16', 'NCGC00025244-01', 'NCGC00025244-02', 'NCGC00025244-03', 'NCGC00259855-01', 'NCGC00261403-01', 'AS-11653', 'SBI-0050696.P002', 'AM20060642', 'EU-0100718', 'FT-0650359', 'L0283', 'NS00032024', 'SW219810-1', 'Lonidamine, mitochondrial hexokinase inhibitor', 'D07257', 'EN300-345010', 'AB00597141_08', 'AB00597141_10', 'A929099', 'Q-201318', 'Q3836670', 'SR-01000075961-1', 'SR-01000075961-3', 'SR-01000075961-6', 'BRD-K78513633-001-03-3', 'BRD-K78513633-001-06-6', 'Z1137008901', '1-[(2,4-dichlorophenyl)methyl]-3-indazolecarboxylic acid', '1-[(2,4-Dichlorophenyl)Methyl]-1H-indazole-3-carboxylicacid', 'ACT02617', 'AF-1890; Diclondazolic Acid; DICA', 'lonidamine', 'Lonidamine', '50264-69-2']	320.011933	3.5517600000000016	missing	mcebio	pluskal_mce_1D2_L8_id
FFHPXOJTVQDVMO-DSYKOEDSSA-N	FFHPXOJTVQDVMO	CC1OC(n2cnc3c(N)ncnc32)CC1O	C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	2',5'-Dideoxyadenosine	"[""2',5'-Dideoxyadenosine"", '6698-26-6', '(2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-2-methyltetrahydrofuran-3-ol', ""Adenosine, 2',5'-dideoxy-"", '988H339Z1L', ""Adenosine,2',5'-dideoxy-"", 'NSC-95943', 'UNII-988H339Z1L', 'NSC 95943', '(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol', ""2',5-Dideoxyadenosine"", ""2'5'-Dideoxyadenosine"", '""2\',5\'-Dideoxyadenosine""', '5-(6-AMINOPURIN-9-YL)-2-METHYLTETRAHYDROFURAN-3-OL', 'SCHEMBL284737', 'GTPL5108', 'CHEMBL1253350', 'CHEBI:195578', 'MFCD00210904', 'AKOS016003707', 'NCGC00485002-01', 'AS-77458', 'PD041233', 'HY-135878', 'CS-0115920', ""2',5'-Dideoxyadenosine - CAS 6698-26-6"", 'E75785', ""2',5'-Dideoxyadenosine, >=95% (HPLC), solid"", 'Q27071874', '""(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol""', '(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-ol', ""2',5'-dideoxy adenosine"", ""2',5'-Dideoxyadenosine"", ""2',5'-Dideoxyadenosine"", '6698-26-6']"	235.106925	-0.7322300000000004	positive	mcebio	pluskal_mce_1D2_L8_id
XJRUWGFZGQNPPD-UHFFFAOYSA-N	XJRUWGFZGQNPPD	C=CCCn1cc(-c2c3ncn(C)c3cc(C(=O)N3CCOCC3)c2)c2c([nH]cc2)c1=O	C=CCCn1cc(-c2c3ncn(C)c3cc(C(=O)N3CCOCC3)c2)c2c([nH]cc2)c1=O	GNE-371	['GNE-371', '1926986-36-8', 'CHEMBL4463538', '6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one', '6-But-3-enyl-4-[1-methyl-6-(morpholine-4-carbonyl)-benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one', '6-but-3-enyl-4-[1-methyl-6-(morpholine-4-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one', 'G9V', 'SCHEMBL17749835', 'GNE 371', 'TQR0398', 'GLXC-26851', 'EX-A4400', 'BDBM50503406', 'AKOS040741798', 'AT33821', 'BG167527', 'MS-27678', 'PD128066', 'HY-112803', 'CS-0065720', '6-(but-3-en-1-yl)-4-(1-methyl-6-(morpholine-4-carbonyl)-1H-benzo[d]imidazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7(6H)-one', 'GNE-371', 'GNE-371', '1926986-36-8']	431.19574	2.54012	positive	mcebio	pluskal_mce_1D2_L8_id
FPVKHBSQESCIEP-JQCXWYLXSA-N	FPVKHBSQESCIEP	OCC1OC(n2cnc3c2NC=NCC3O)CC1O	OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O	pentostatin	"['pentostatin', 'Deoxycoformycin', '53910-25-1', 'Nipent', ""2'-Deoxycoformycin"", 'Covidarabine', 'PD-ADI', 'Pentostatina', 'Pentostatine', 'Pentostatinum', ""2'-DCF"", 'CO-Vidarabine', 'CI-825', 'YK-176', 'Vidarbine', ""(R)-2'-Deoxycoformycin"", 'NSC-218321', '(R)-Deoxycoformycin', 'PD 81565', 'PD-81565', ""8R-2'-Deoxycoformycin"", 'Co-V', 'Vira A deaminase inhibitor', 'DTXSID2023436', 'UNII-395575MZO7', 'HSDB 6547', ""2'-Dexoycoformycin"", '395575MZO7', 'Pentostatine [INN-French]', 'Pentostatinum [INN-Latin]', 'Pentostatina [INN-Spanish]', 'BRN 1223097', 'DTXCID403436', 'Deaminase inhibitor (PD)', 'Deaminase, inhibitor for adenosine arabinoside', '(8R)-3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(8R)-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol', 'dCF', 'NCGC00182045-01', 'NSC 218321', 'Pentostatine (INN-French)', 'Pentostatinum (INN-Latin)', 'Pentostatina (INN-Spanish)', 'PENTOSTATIN (MART.)', 'PENTOSTATIN [MART.]', '(R)-3-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(R)-3-(2-Deoxy-.beta.-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo(4,5-d)(1,3)diazepin-8-ol', '(R)-3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo(4,5-d)(1,3)diazepin-8-ol', 'CL 67310465', ""2' Deoxycoformycin"", 'Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydro-, (R)-', 'CI-825;Deoxycoformycin', 'Pentostatn', 'Pentostatin (JAN/USAN/INN)', '(R)-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', 'Pentostatin [USAN:INN:BAN:JAN]', 'Pentostatin (PTN)', 'CI 825', 'PENTOSTATIN [MI]', ""2'dCF"", 'PENTOSTATIN [INN]', 'PENTOSTATIN [JAN]', 'CL-67310465', 'PENTOSTATIN [HSDB]', 'PENTOSTATIN [USAN]', 'PENTOSTATIN [VANDF]', 'SCHEMBL2817', 'CHEMBL1580', 'PENTOSTATIN [WHO-DD]', 'BIDD:GT0136', 'GTPL4805', 'BDBM22925', 'CHEBI:27834', 'Pentostatin, >=95% (HPLC)', 'L01XX08', 'PENTOSTATIN [ORANGE BOOK]', 'FPVKHBSQESCIEP-JQCXWYLXSA-N', 'BDBM223291', '(R)-3-((2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', 'AMY10324', 'HY-A0006', 'Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydro-, (R)-', 'Tox21_113417', 'MFCD00078802', 's9521', 'AKOS024456918', 'AKOS032949742', 'CS-0374', 'DB00552', 'NCGC00388420-02', 'Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (R)-', 'Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (8R)-', 'Imidazo[4,5-d][1,3]diazepin-8-ol, 3-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (8R)-', 'CAS-53910-25-1', 'NS00005086', 'C02267', 'D00155', 'EN300-222177', 'A829822', 'Q425470', 'SR-01000883935', 'J-523899', 'SR-01000883935-1', 'Adenosine Deaminase Inhibitor, DCF - CAS 53910-25-1', 'Z2204459563', '(R)-3-(2-Deoxy-beta-D-erythro-pento-furanosyl)-3,6,7,8-tetrahydroimidazo', '(8R)-3-(2-Deoxy-?-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol', '(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-8-ol', '(R)-3-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(R,Z)-3-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', 'Pentostatin(Deoxycoformycin)', 'CI-825; Deoxycoformycin', 'pentostatin', 'Pentostatin', '53910-25-1']"	268.117155	-1.4243199999999998	both	mcebio	pluskal_mce_1D2_L8_id
VOMDIEGPEURZJO-UHFFFAOYSA-N	VOMDIEGPEURZJO	CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O	CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O	Deoxyshikonin	['Deoxyshikonin', '43043-74-9', 'Arnebin 7', 'UNII-X908DXC99I', '5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione', 'NSC 179184', 'X908DXC99I', '1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-3-pentenyl)-', 'DTXSID80195660', 'NSC-179184', 'C18133', '5,8-Dihydroxy-2-(4-methyl-3-pentenyl)-1,4-naphthalenedione', '5,8-dihydroxy-2-(4-methylpent-3-en-1-yl)-1,4-dihydronaphthalene-1,4-dione', 'ARNEBIN-7', 'SCHEMBL2873443', 'DTXCID20118151', 'BCP34278', 'HY-N2187', 'NSC179184', 'AKOS037515090', 'CCG-208460', 'AC-34651', 'MS-23859', 'CS-0019495', 'D2117', 'SR-05000013699', 'SR-05000013699-1', 'Q27155446', '5,8-Dihydroxy-2-(4-methyl-3-pentenyl)naphthoquinone #', 'Arnebin VII;Deoxyalkannin;Anhydroalkanin;Arnebin 7;NSC 179184', '5,8-dihydroxy-6-(4-methylpent-3-en-1-yl)naphthalene-1,4-dione', 'MFCD00144053', 'FT-0749847', 'Deoxyshikonin', 'Deoxyshikonin', '43043-74-9']	272.104859	2.115360000000001	missing	mcebio	pluskal_mce_1D2_L9_id
BLUAFEHZUWYNDE-NNWCWBAJSA-N	BLUAFEHZUWYNDE	CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4	C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	artemisinin	['artemisinin', 'Qinghaosu', 'Artemisinine', '63968-64-9', 'Arteannuin', 'Huanghuahaosu', 'Artemisine', '(+)-Artemisinin', 'Artemisinina', 'Artemisininum', 'Qinghosu', 'Quing Hau Sau', 'Qing Hau SU', 'Artemisinin [INN]', 'Qing Hau Sau', 'Artemisininum [Latin]', 'NSC 369397', 'CHEBI:223316', 'UNII-9RMU91N5K2', 'BRN 4194670', '9RMU91N5K2', 'DTXSID2040652', 'GNF-Pf-5341', 'Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one', 'DTXCID40819890', 'EC 700-290-5', '(+)-Arteannuin', '(3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one', 'Artemisininum (Latin)', 'quinghaosu', 'ARTEMISININ (MART.)', 'ARTEMISININ [MART.]', 'ARTEMISININ (USP-RS)', 'ARTEMISININ [USP-RS]', '(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one', '(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one', '(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-Trimethyloctahydro-3,12-epoxypyrano(4,3-j)(1,2)benzodioxepin-10(3H)-one', '3,12-Epoxy-12H-pyranol(4,3-j)-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3-alpha,5a-beta,6-beta,8a-beta,9-alpha,12-beta,12aR*)-(+)-', 'QHS', 'Qinghaosu [Chinese]', 'Artemisinine [French]', 'Artemisinina [Spanish]', 'Qing Hau Sau [Chinese]', 'qing hao su', 'NSC-369397', '(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one', '(3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one', '1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one', 'SMR000578089', 'SR-01000802560', 'artemsinin', 'Artesin', 'MFCD00081057', 'NCGC00160207-01', '1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo(10.3.1.04,13.08,13)hexadecan-10-one', 'CAS-63968-64-9', 'Qinghaosu,Artemisinine', 'Spectrum_001351', 'ARTEMISININ [MI]', 'Prestwick0_000498', 'Prestwick1_000498', 'Prestwick2_000498', 'Prestwick3_000498', 'Spectrum2_001512', 'Spectrum3_001549', 'Spectrum4_000721', 'Spectrum5_001098', 'ARTEMISININ [INCI]', 'SCHEMBL60304', 'ARTEMISININ [WHO-DD]', 'ARTEMISININ [WHO-IP]', 'BSPBio_000395', 'BSPBio_002998', 'KBioGR_000982', 'KBioSS_001831', 'MLS001097650', 'MLS001304036', 'MLS002153846', 'DivK1c_000656', 'SPBio_001583', 'SPBio_002316', 'BPBio1_000435', 'CHEMBL269671', 'GTPL9954', 'KBio1_000656', 'KBio2_001831', 'KBio2_004399', 'KBio2_006967', 'KBio3_002498', 'P01BE01', 'BLUAFEHZUWYNDE-NNWCWBAJSA-N', 'NINDS_000656', 'HMS2090I17', 'HMS2096D17', 'HMS2267N09', 'HMS3269L13', 'HMS3413P13', 'HMS3677P13', 'HMS3713D17', 'Pharmakon1600-01503042', 'BCP02096', 'HY-B0094', 'Tox21_111750', 'ARTEMISININUM [WHO-IP LATIN]', 'BDBM50088447', 'HB1115', 'NSC758216', 'AKOS024457231', 'Tox21_111750_1', 'CCG-220498', 'CS-1794', 'DB13132', 'LMPR0103190003', 'NSC-758216', 'IDI1_000656', 'NCGC00161634-06', '(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one', '(3R,5AS,6R,8AS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one', 'AS-12692', 'NS00010623', 'S1282', 'EN300-7390753', 'Q426921', 'SR-01000802560-2', 'SR-01000802560-3', 'SR-01000802560-4', 'BRD-K13112821-001-08-3', 'BRD-K13112821-001-17-4', '2AB44F63-5D0F-424A-AA3F-24062F9C1CED', '(3R,5AS,6R,8AS,9R,12S,12AR)-3,6,9-TRIMETHYLOCTAHYDRO-3,12-EPOXYPYRANO(4,3-J )-1,2-BENZODIOXEPIN-10(3H)-ONE', '(3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1, 2-benzodioxepin-10(3H)-one', 'Astemisinin', 'Artemesinin', '3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12S,12aR)-', '(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(12H)-one', 'Qinghaosu; NSC 369397', 'artemisinin', 'Artemisinin', '63968-64-9']	282.146724	2.3949000000000007	missing	mcebio	pluskal_mce_1D2_L9_id
PUXBGTOOZJQSKH-UHFFFAOYSA-N	PUXBGTOOZJQSKH	CC(C(=O)O)c1cc2c(cc1)c1c(ccc(Cl)c1)[nH]2	CC(C(=O)O)c1cc2c(cc1)c1c(ccc(Cl)c1)[nH]2	carprofen	['carprofen', '53716-49-7', '2-(6-Chloro-9H-carbazol-2-yl)propanoic acid', 'Rimadyl', 'Imadyl', 'Ridamyl', 'Carprofeno', 'Carprofene', 'Carprofenum', '6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid', 'Carprodyl', 'Carprofene [INN-French]', 'Carprofenum [INN-Latin]', 'Carprofeno [INN-Spanish]', '6-Chloro-alpha-methylcarbazole-2-acetic acid', 'Ro 20-5720/000', 'Carpaquin', 'Norocarp', '52263-47-5', 'Ro 20-5720', 'MFCD00079028', 'CCRIS 3507', 'C 5720', 'rac Carprofen', '(+-)-6-Chloro-alpha-methylcarbazole-2-acetic acid', 'UNII-FFL0D546HO', 'Carprofen for veterinary use', 'EINECS 258-712-4', 'FFL0D546HO', 'NSC 297935', 'NSC-297935', '2-(6-Chloro-9H-carbazol-2-yl)-propionic acid', 'BRN 0487098', 'DTXSID1045871', '(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid', 'CHEBI:364453', 'Ro-20-5720/000', 'CHEMBL1316', 'Ro-205720000', 'DTXCID9025871', 'Carprofen [USAN:USP:INN:BAN]', '(+-)-6-Chlor-alpha-methyl-2-carbazolessigsaeure', '5-22-03-00391 (Beilstein Handbook Reference)', 'NSC297935', '9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-', 'NCGC00094937-01', 'Carprofeno [Spanish]', '9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-alpha-METHYL-, (+-)-', 'Carprofene (INN-French)', 'Carprofenum (INN-Latin)', 'Carprofeno (INN-Spanish)', 'CARPROFEN (MART.)', 'CARPROFEN [MART.]', 'CARPROFEN (USP-RS)', 'CARPROFEN [USP-RS]', '(+/-)-6-Chloro-alpha-methylcarbazole-2-acetic acid', '(R)-alpha-Methyl-6-chloro-9H-carbazole-2-acetic acid', '(S)-alpha-Methyl-6-chloro-9H-carbazole-2-acetic acid', '(.+-.)-6-Chloro-.alpha.-methylcarbazole-2-acetic acid', 'CARPROFEN (USP IMPURITY)', 'CARPROFEN [USP IMPURITY]', 'CARPROFEN (USP MONOGRAPH)', 'CARPROFEN [USP MONOGRAPH]', 'Carprofen (USAN:USP:INN:BAN)', 'SMR000718633', 'Rimadyl (TN)', 'CAS-53716-49-7', 'SR-01000837515', 'CARPROFEN FOR VETERINARY USE (EP MONOGRAPH)', 'CARPROFEN FOR VETERINARY USE [EP MONOGRAPH]', 'Carprieve', 'Carprovet', 'Levafen', 'Quellin', 'RimadylCaplets', 'RimadylSterile', 'Vetprofen', 'Rovera', 'OstiFen', 'Rimadyl Caplets', 'Carprofen; (2RS)-2-(6-Chloro-9H-carbazol-2-yl)propanoic acid', 'carprofen flavored', 'Carprofen Tablets', 'Carprieve Injection', 'Carprofen Injection', 'MOVODYL', 'Ro-20-5720', 'Carprofen (USP/INN)', 'CARPROFEN [INN]', 'CARPROFEN [MI]', 'Rimadyl Chewable Tablets', 'CARPROFEN [USAN]', 'Spectrum2_001236', 'Spectrum3_000939', 'Spectrum4_001038', 'Spectrum5_001802', 'CARPROFEN [VANDF]', 'Carprieve Chewable Tablets', 'Carprofen Chewable Tablets', 'Carprofen Flavored Tablets', 'C-5720', 'CARPROFEN [WHO-DD]', 'SCHEMBL3909', 'KBioGR_001595', 'TRUPROFEN FLAVORED TAB', 'MLS001201778', 'MLS001306441', 'SPECTRUM1502006', 'SPBio_001112', 'CARPROFEN [GREEN BOOK]', 'GTPL7141', 'CARPROFEN [ORANGE BOOK]', '(+/-)-6-Chloro-.alpha.-methylcarbazole-2-acetic acid', 'Carprofen, >=97% (HPLC)', 'Carprofen Caplets, Novox Caplets', 'KBio3_001978', 'HMS1921D04', 'HMS2092B16', 'HMS2234P15', 'HMS3652E20', 'HMS3715F09', 'HMS3748C07', 'HMS3885F07', 'Pharmakon1600-01502006', 'Rimadyl Sterile Injectable Solution', 'HY-B1227', 'Tox21_111363', '9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-, (.+-.)-', 'BDBM50097346', 'Carprofen Sterile Injectable Solution', 'CCG-39146', 'NSC758154', '9H-Carbazole-2-acetic acid, (-)-', 'AKOS005530663', 'Tox21_111363_1', 'AC-1266', 'CS-4875', 'DB00821', 'KS-1163', 'NSC-758154', 'NCGC00094937-02', 'NCGC00094937-04', 'NCGC00094937-05', '9H-Carbazole-2-acetic acid, (.+-.)-', 'SY052509', 'Carprofen 1000 microg/mL in Acetonitrile', 'SBI-0052885.P002', 'C2701', 'FT-0602833', 'FT-0664393', 'FT-0664394', 'FT-0664395', 'NS00008183', 'S4136', 'SW199610-3', '6-chloro-alpha-methyl-carbazole-2-acetic acid', 'Carprofen, VETRANAL(TM), analytical standard', 'C18364', 'D03410', 'D70911', 'EN300-120629', '2-(6-chloranyl-9H-carbazol-2-yl)propanoic acid', 'AB00876263_06', 'AB00876263_07', 'A829748', 'Q905755', '(+/-)-6-Chloro-alpha-methylcarbazole-2-aceticacid', '(RS)-2-(6-Chloro-9H-carbazol-2-yl)propanoic acid', 'SR-01000837515-2', 'SR-01000837515-3', 'BRD-A17411484-001-05-1', 'Z1530425063', '2-(6-Chloro-9H-carbazol-2-yl)-propionic acid(carprofen)', 'Carprofen, European Pharmacopoeia (EP) Reference Standard', '9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-, (-)-', 'Carprofen, United States Pharmacopeia (USP) Reference Standard', '9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-alpha-METHYL, (+/-)-', '9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-.ALPHA.-METHYL, (+/-)-', 'Carprofen, Pharmaceutical Secondary Standard; Certified Reference Material', 'Carprofen for system suitability, European Pharmacopoeia (EP) Reference Standard', 'ACT03356', 'BBL009935', 'STK711093', 'carprofen', 'Carprofen', '53716-49-7']	273.055656	3.251050000000001	negative	mcebio	pluskal_mce_1D2_L9_id
XDRYMKDFEDOLFX-UHFFFAOYSA-N	XDRYMKDFEDOLFX	N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1	N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1	pentamidine	"['pentamidine', '100-33-4', ""4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide"", 'Pentamidin', 'Pentamidina', 'Pentamidinum', ""4,4'-Diamidinodiphenoxypentane"", 'Pentamide', 'Pentam 300', ""p,p'-(Pentamethylenedioxy)dibenzamidine"", ""4,4'-(Pentamethylenedioxy)dibenzamidine"", 'Pentamidinum [INN-Latin]', '4-[5-(4-Carbamimidoylphenoxy)pentoxy]benzenecarboximidamide', 'CCRIS 3825', '1,5-bis(4-amidinophenoxy)pentane', ""p,p'-(Pentamethylene-dioxy)bis-benzamidine"", 'MP-601205', 'NSC 9921', 'NSC-9921', '4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide', 'EINECS 202-841-0', 'UNII-673LC5J4LQ', 'MB 800 FREE BASE', 'MB-800', 'MB-800 FREE BASE', ""4,4'-(1,5-Pentanediylbis(oxy))bis-benzenecarboximidamide"", 'Pentamidine (INN)', 'RP-2512', 'BRN 3159790', 'RP 2512 FREE BASE', 'RP-2512 FREE BASE', '673LC5J4LQ', 'CHEBI:45081', 'HSDB 7474', 'NSC9921', ""Benzenecarboximidamide, 4,4'-(1,5-pentanediylbis(oxy))bis-"", ""Benzenecarboximidamide, 4,4'-[1,5-pentanediylbis(oxy)]bis-"", 'PNT', 'GNF-Pf-3680', ""4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide"", ""Benzamidine, 4,4'-(pentamethylenedioxy)di-"", 'DTXSID7023431', 'MB 800 [AS ISETHIONATE]', 'MB-800 (AS ISETHIONATE)', '4-10-00-00447 (Beilstein Handbook Reference)', 'MMV000062', ""4,4'-[1,5-Pentanediylbis(oxy)]bis-benzenecarboximidamide"", 'Pentamidina [DCIT]', 'PENTAMIDINE [INN]', 'Pentamidinum (INN-Latin)', 'Pentam 300 (as isethionate)', 'Nebupent (as isethionate)', 'RP 2512 [as isethionate]', 'Pentacarinat (as isethionate)', 'Pentamidine [INN:BAN:DCF]', 'RP 2512 [AS ISETHIONATE)', 'Lomidine (TN)', 'NSC620107', ""4, 4'-Diamidinodiphenoxypentane"", '1,3-BIS(4-AMIDINOPHENOXY)PENTANE', 'Nebupent (*Isethionate)', ""4,4'-(pentane-1,5-diylbis(oxy))dibenzenecarboximidamide"", 'Pentacarinat (*Isethionate)', 'Pentam 300 (*Isethionate)', 'RP 2512 (*Isethionate)', ""4,4'-(pentamethylenedioxy)dibenzamidine;4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide;4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide"", ""4,4'-(Pentamethylenedioxy)dibenzamide"", 'Aerosolized Pentamadine', ""p,p'-(Pentamethylenedioxy)bis[benzamidine]"", 'CHEMBL55', 'PENTAMIDINE [MI]', 'Prestwick1_000553', 'Prestwick2_000553', 'Prestwick3_000553', 'Spectrum2_000155', 'Spectrum3_000276', 'Spectrum4_000380', 'Spectrum5_001808', 'PENTAMIDINE [HSDB]', '4,.omega.-diphenoxypentane', 'PENTAMIDINE [VANDF]', 'SCHEMBL3329', '4-[5-(4-carbamimidoylphenoxy)pentoxy]benzamidine', 'BSPBio_000625', 'BSPBio_001752', 'KBioGR_000879', 'PENTAMIDINE [WHO-DD]', 'MLS006011562', 'SPBio_000290', 'SPBio_002546', 'BPBio1_000689', 'cid_359323', 'DTXCID403431', 'WLN: MUYZR DO5OR DYZUM', 'BDBM45440', 'KBio3_001252', 'P01CX01', 'HMS2089J14', 'BCP10950', 'HY-B0537', 'MFCD00599574', 'PR-118', 'AKOS015919681', 'DB00738', 'DS-1680', 'SDCCGSBI-0050899.P002', ""4,4'-Diamidinodiphenoxypentane(ChemID)"", ""Benzamidine,4'-(pentamethylenedioxy)di-"", 'NCGC00179034-01', 'NCGC00179034-02', 'NCGC00179034-03', 'NCGC00179034-04', 'NCGC00179034-08', 'NCGC00179034-23', 'AC-12459', 'MP601205', 'NCI60_042221', 'SMR001549987', 'SBI-0051570.P002', ""4,4'-Diamidino-alpha,omega-diphenoxypentane"", 'AB00053572', 'NS00008235', 'C07420', 'D08333', 'EN300-124032', ""4,4'-(Pentamethylenedioxy)dibenzamidine(ChemID)"", 'AB00053572-18', 'AB00053572_19', 'AB00053572_20', ""p,p'-(Pentamethylenedioxy)dibenzamidine(ChemID)"", 'Q416206', 'J-000106', ""p,p'-(Pentamethylene-dioxy)bis-benzamidine(ChemID)"", 'BRD-K13183738-001-01-1', 'BRD-K13183738-317-06-0', 'SR-01000075174-14', ""Benzenecarboximidamide,4'-[1,5-pentanediylbis(oxy)]bis-"", '4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydroxyethanesulfonic acid', '4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;2-oxidanylethanesulfonic acid', ""4,4-(pentamethylenedioxy)dibenzamidine;4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide;4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide"", '4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid', 'FT-0673594', '140-64-7', 'Pentamidine (isethionate)', 'PENTAMIDINE ISETHIONATE', 'Pentamidine isethionate salt', ""4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)"", 'Pentamidine diisethionate', 'Pentamidine isetionate', 'Pentacarinat', 'Nebupent', 'Pentamidine diisetionate', 'Lomidine', 'RP 2512', 'Pentamidine isothionate', '1,5-Bis(p-amidinophenoxy)pentane bis(2-hydroxyethanesulfonate salt)', 'OCZ103-OS', 'CHEBI:7977', 'V2P3K60DA2', 'DTXSID5023796', ""4,4'-(Pentamethylenedioxy)dibenzamidine bis(2-hydroxyethanesulfonate)"", 'MB 800', 'NSC-620107', 'NSC-757400', ""4,4'-Diamidino-alpha,omega-diphenoxypentane isethionate"", 'NCGC00017022-05', 'CAS-140-64-7', ""4,4'-Diamidinodiphenoxypentane di(beta-hydroxyethanesulfonate)"", ""p,p'-(Pentamethylenedioxy)dibenzamidine bis(beta-hydroxyethanesulfonate)"", 'Pentamidine isetionate (JAN)', 'DTXCID803796', 'Pneumopent', 'Diamidine', 'Lomidin', 'PENTAMIDINE ISETIONATE [JAN]', ""4,4'-(pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethane-1-sulfonate)"", ""4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate);4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)"", 'Lomidine isoethionate', 'PENTAM', 'Pentaminide isetionate', 'C23H36N4O10S2', 'SR-01000075174', 'UNII-V2P3K60DA2', 'USAF XR-10', 'CCRIS 1660', 'Pentamidine isethionate [USAN]', ""4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide bis(2-hydroxyethanesulfonic acid)"", 'Prestwick_857', 'EINECS 205-424-1', 'Pentamidine isethionate [USAN:USP]', 'Pentamidini isetionas', 'MFCD00079213', 'Pentamidin-Isethionat', 'WR 4931', '2512 R.P.', 'M & B 800', 'R.P. 2512', 'Pentam 300 (TN)', 'SCHEMBL33615', ""4,4'-(pentamethylenedioxy)dibenzamidine bis(2-hyd"", 'SPECTRUM1500641', 'Pentamidine isethionate (USP)', 'CHEMBL361506', 'HMS501D11', 'HY-B0537B', 'HMS1569P07', 'HMS1921M19', 'HMS2096P07', 'HMS3713P07', 'PENTAMIDINE ISETHIONATE [MI]', 'Pentamidine isethionate salt, powder', 'Tox21_110742', 'Tox21_201722', 'Tox21_300312', ""4,4'-(Pentamethylenedioxy)-dibenzamidine bis(2-hydroxyethanesulfonate)"", 'CCG-39715', 's4007', 'AKOS015914189', 'PENTAMIDINE ISETIONATE [MART.]', 'Tox21_110742_1', 'CS-4133', 'KS-5289', 'NSC 620107', 'NSC 757400', 'PENTAMIDINE ISETHIONATE [VANDF]', 'PENTAMIDINE ISETIONATE [WHO-IP]', 'PENTAMIDINE ISETHIONATE [USP-RS]', 'PENTAMIDINE ISETHIONATE [WHO-DD]', 'NCGC00017022-01', 'NCGC00017022-02', 'NCGC00017022-03', 'NCGC00017022-04', 'NCGC00091927-01', 'NCGC00091927-02', 'NCGC00091927-03', 'NCGC00091927-04', 'NCGC00179034-07', 'NCGC00254121-01', 'NCGC00259271-01', 'bis(2-hydroxyethane-1-sulfonic acid); 4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide', 'FT-0631814', 'P-155', 'PENTAMIDINE ISETHIONATE [ORANGE BOOK]', 'PENTAMIDINI ISETIONAS [WHO-IP LATIN]', 'PENTAMIDINE DIISETIONATE [EP IMPURITY]', 'C72610', 'D00834', 'EN300-123966', 'PENTAMIDINE DIISETIONATE [EP MONOGRAPH]', 'PENTAMIDINE ISETHIONATE [USP MONOGRAPH]', 'PENTAMIDINE BIS(2-HYDROXYETHANESULFONATE)', 'SR-01000075174-1', 'SR-01000075174-6', 'SR-01000075174-7', 'W-108199', 'Q26841221', 'Z1557400297', '1,5-Bis(p-amidinophenoxy)pentane bis(2-hydroxyethanesulfonate salt).', ""4,4'-(Pentamethylenedioxy)dibenzamidine bis-2-hydroxyethanesulfonate salt"", 'Pentamidine diisetionate, European Pharmacopoeia (EP) Reference Standard', 'Pentamidine isethionate, United States Pharmacopeia (USP) Reference Standard', ""4,4'-(PENTANE-1,5-DIYLBIS(OXY))DIBENZIMIDAMIDE BIS(2-HYDROXYETHANESULPHONATE)"", ""4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamidebis(2-hydroxyethanesulfonate)"", ""4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide bis(2-hydroxyethylsulfonate)"", ""Benzamidine, 4,4'-(pentamethylenedioxy)di-, bis(beta-hydroxyethanesulfonate)"", '[pentane-1,5-diylbis(oxy-4,1-phenylene)]bis(aminomethaniminium) bis(2-hydroxyethanesulfonate)', 'MP-601205 (isethionate)', 'pentamidine', 'Pentamidine (isethionate)', '140-64-7']"	340.189926	1.8486	positive	mcebio	pluskal_mce_1D2_L9_id
YAORIDZYZDUZCM-UHFFFAOYSA-N	YAORIDZYZDUZCM	c1ccc(C2CC2)c(OCC2=NCCN2)c1	c1ccc(C2CC2)c(OCC2=NCCN2)c1	cirazoline	"['cirazoline', '59939-16-1', 'Cirazoline [INN]', '2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole', 'LD-3098', 'QK318GVY3Y', 'CHEMBL13852', 'DTXSID4045131', '2-((o-Cyclopropylphenoxy)methyl)-2-imidazoline', 'NCGC00015196-04', 'DTXCID2025131', 'Cirazolina', 'Cirazolinum', '1H-Imidazole, 2-((2-cyclopropylphenoxy)methyl)-4,5-dihydro-', 'Cirazolinum [INN-Latin]', 'Cirazolina [INN-Spanish]', 'CAS-59939-16-1', 'UNII-QK318GVY3Y', '1H-Imidazole, 2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-', ""2-(2'-cyclopropylphenoxymethyl)imidazoline hydrochloride"", 'Tocris-0888', 'Lopac-C-223', 'Lopac0_000354', 'BSPBio_001586', 'GTPL515', 'KBioGR_000306', 'KBioSS_000306', 'SCHEMBL126496', 'CHEBI:92950', 'KBio2_000306', 'KBio2_002874', 'KBio2_005442', 'KBio3_000611', 'KBio3_000612', 'Bio1_000412', 'Bio1_000901', 'Bio1_001390', 'Bio2_000306', 'Bio2_000786', 'HMS1361P08', 'HMS1791P08', 'HMS1989P08', 'HMS2089E21', 'HMS3402P08', 'Tox21_110095', 'BDBM50027060', 'Tox21_110095_1', 'CCG-204449', 'DB09202', 'SDCCGSBI-0050342.P002', 'IDI1_034056', 'NCGC00015196-01', 'NCGC00015196-02', 'NCGC00015196-03', 'NCGC00015196-05', 'NCGC00015196-06', 'NCGC00015196-07', 'NCGC00015196-08', 'NCGC00015196-09', 'NCGC00015196-13', 'NCGC00024847-01', 'NCGC00024847-02', 'NCGC00024847-03', 'NCGC00024847-04', 'NCGC00024847-05', 'DB-053499', 'NS00068068', 'L000800', 'Q5121338', 'BRD-K54142781-001-02-1', 'BRD-K54142781-003-02-7', 'BRD-K54142781-003-08-4', '2-(2-Cyclopropyl-phenoxymethyl)-4,5-dihydro-1H-imidazole', '2-(2-Cyclopropyl-phenoxymethyl)-4,5-dihydro-1H-imidazole (cirazoline)', 'FT-0602943', '40600-13-3', 'Cirazoline (hydrochloride)', 'Cirazoline hydrochloride', 'Cirazoline HCl', '2-((2-Cyclopropylphenoxy)methyl)-4,5-dihydro-1H-imidazolium chloride', 'LD 3098 (hydrochloride)', '2-[(2-Cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole hydrochloride', 'LD 3098', '2-((2-cyclopropylphenoxy)methyl)-4,5-dihydro-1H-imidazole hydrochloride', '2-[(2-Cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole hydrochlorid', 'SR-01000075264', 'EINECS 254-995-3', 'EU-0100354', 'ZW7L9T3TSD', 'MLS002153214', 'SCHEMBL466850', 'Cirazoline hydrochloride, solid', 'CHEMBL1255646', 'DTXSID70193610', 'Tox21_500354', 'AKOS022488639', 'CCG-221658', 'LP00354', 'NCGC00093790-01', 'NCGC00261039-01', 'SMR001230692', 'HY-101300', 'C-223', 'CS-0021116', 'FT-0696611', 'SR-01000075264-1', 'SR-01000075264-3', '2-(2-CYCLOPROPYLPHENOXYMETHYL)IMIDAZOLINE HYDROCHLORIDE', '2-((2-cyclopropylphenoxy)methyl)-4,5-dihydro-1H-imidazolehydrochloride', '2-[(2-Cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazol-3-ium;chloride', '2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole;hydrochloride', '1H-Imidazole,2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-,hydrochloride(1:1)', 'cirazoline', 'Cirazoline (hydrochloride)', '40600-13-3']"	216.126263	1.4273799999999996	positive	mcebio	pluskal_mce_1D2_L9_id
QDSAKNAFJWRQIV-UHFFFAOYSA-N	QDSAKNAFJWRQIV	COc1ccc(P(=S)(S)N2CCOCC2)cc1	COc1ccc(P(=S)(S)N2CCOCC2)cc1	GYY-4137 free acid	['GYY-4137 free acid', 'GYY4137 parent molecule', 'T7H2B84SZX', '106740-08-3', '(4-Methoxyphenyl)(morpholino)phosphinodithioic acid', 'Phosphinodithioic acid, (4-methoxyphenyl)-4-morpholinyl-', '(4-Methoxyphenyl)(morpholin-4-yl)sulfanyl-lambda5-phosphanethione', '(4-methoxyphenyl)-morpholin-4-yl-sulfanyl-sulfanylidene-$l^{5}-phosphane', 'UNII-T7H2B84SZX', 'GTPL9808', 'SCHEMBL3725205', 'CHEMBL3754886', '(p-methoxyphenyl)morpholino-phosphinodithioic acid', '106740-09-4', 'GYY4137', 'GYY 4137 morpholine salt', 'GYY 4137', 'Morpholine (4-methoxyphenyl)(morpholino)phosphinodithioate', 'UDZ9ARY4YG', 'GYY-4137', '(4-Methoxyphenyl)morpholino-phosphinodithioic acid compound with morpholine', 'UNII-UDZ9ARY4YG', 'GYY4137 morpholine salt', 'GYY-4137 Morpholine salt', 'CHEMBL2158901', 'C11H16NO2PS2.C4H9NO', 'BCP23715', 'HB3922', 'AKOS024457733', 'HY-107632', 'CS-0029032', 'Z3243811329', 'P-(4-Methoxyphenyl)-P-4-morpholinylphosphinodithioic acid morpholine salt', '(4-methoxyphenyl)-morpholin-4-yl-sulfanyl-sulfanylidene-lambda5-phosphane;morpholine', 'GYY-4137 free acid', 'GYY4137', '106740-09-4']	289.036007	1.42959	negative	mcebio	pluskal_mce_1D2_L9_id
JWMXJVFGTXYBFM-UHFFFAOYSA-N	JWMXJVFGTXYBFM	CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(C)O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(N)=O	CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(C)O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(N)=O	Galanin Receptor Ligand M35	['Galanin Receptor Ligand M35', '142846-71-7', 'M35', 'M35 Peptide', 'Galanin (1-13)-Bradykinin (2-9) amide', 'Galanin Receptor Ligand M35', 'Galanin Receptor Ligand M35', '142846-71-7']	2232.148008	-8.24429999999992	missing	mcebio	pluskal_mce_1D2_L9_id
VVVZKBOSNCHQEJ-UHFFFAOYSA-N	VVVZKBOSNCHQEJ	O=C(Nc1ccc(Cl)cc1)N1CCN(c2c3cc[nH]c3ccc2)CC1	O=C(Nc1ccc(Cl)cc1)N1CCN(c2c3cc[nH]c3ccc2)CC1	732973-87-4	['732973-87-4', 'GOT1 inhibitor-1', 'N-(4-chlorophenyl)-4-(1H-indol-4-yl)piperazine-1-carboxamide', 'CHEMBL4238792', 'GOT1 inhibitor 2c?', 'Oprea1_281239', 'EX-A4398', 'BDBM50462535', 'AKOS040759520', 'BS-47884', 'HY-122723', 'CS-0088525', 'E75444', 'BRD-K91842751-003-01-5', 'GOT1 inhibitor 2c', '732973-87-4', 'GOT1 inhibitor-1', '732973-87-4']	354.124739	2.985760000000001	positive	mcebio	pluskal_mce_1D2_L9_id
QWUHPPCZZXKXOQ-UHFFFAOYSA-N	QWUHPPCZZXKXOQ	O=c1c2c(CCCC2)[nH]n1-c1nc2ccccc2s1	O=c1c2c(CCCC2)[nH]n1-c1nc2ccccc2s1	bd750	['bd750', '892686-59-8', '2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-2H-indazol-3-ol', '895845-12-2', '2-(Benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydro-2H-indazol-3-ol', '2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one', '2-(Benzo[d]thiazol-2-yl)-1,2,4,5,6,7-hexahydro-3H-indazol-3-one', '2-(2-Benzothiazolyl)-4,5,6,7-tetrahydro-2H-indazol-3-ol', 'EX-A4386', 'BD750?', 'STK241724', 'STK615824', 'AKOS001946050', 'AKOS005550035', 'MS-23843', 'HY-131140', 'CS-0129339', 'CS-0364747', 'G13451', '2-(2-benzothiazoleyl)-4,5,6,7-tetrahydro-2h-indazol-3-ol', '2-(1,3-benzothiazol-2-yl)-1,2,4,5,6,7-hexahydro-3H-indazol-3-one', 'bd750', 'BD750', '892686-59-8']	271.077933	2.8261400000000005	positive	mcebio	pluskal_mce_1D2_L9_id
MFSSHRCJKRDIOL-UHFFFAOYSA-N	MFSSHRCJKRDIOL	Cn1nccc1-c1cc(Oc2ccccc2F)c(C(N)=O)cc1	Cn1nccc1-c1cc(Oc2ccccc2F)c(C(N)=O)cc1	RBPJ INHIBITOR-1	['RBPJ INHIBITOR-1', '2-(2-Fluorophenoxy)-4-(1-methyl-1H-pyrazol-5-yl)benzamide', '2682114-39-0', 'RIN1', 'RBPJ Inhibitor-1 (RIN1)', '2-(2-fluorophenoxy)-4-(2-methylpyrazol-3-yl)benzamide', 'RBPJ inhibitor RIN1', 'EX-A8675', 's3376', 'BS-47711', 'HY-137471', 'CS-0138694', 'E75462', 'RBPJ INHIBITOR-1', 'RBPJ Inhibitor-1', None]	311.107005	1.75785	positive	mcebio	pluskal_mce_1D2_L9_id
SBNPWPIBESPSIF-MHWMIDJBSA-N	SBNPWPIBESPSIF	CC(=O)NC(Cc1cc2ccccc2cc1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cnccc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(N)=O	CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	145672-81-7	['145672-81-7', 'Cetrorelix (Acetate)', 'Cetrorelix acetate', 'Cetrotide', 'Cetrorelix monoacetate', 'NS-75A', 'CHEBI:31387', '1631741-31-5', 'SB-75', 'SB-075 ACETATE', 'XPQ226310Q', 'D-20761', 'Cetrotide (TN)', 'D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-(aminocarbonyl)-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-, acetate (1:1)', 'SB-075', 'SB-075 acetate;NS-75A', 'Cetrorelix( x acetate)', 'SCHEMBL61332', 'UNII-XPQ226310Q', 'NS-75B', 'Cetrorelix acetate (JAN/USAN)', 'CHEMBL2103735', 'SCHEMBL19712228', 'HY-P0009A', 'DTXSID701020705', 'CETRORELIX MONOACETATE [MI]', 'VFA67281', 'BDBM50248241', 'MFCD00884467', 'Cetrorelix acetate, >=98% (HPLC)', 'AKOS024457671', 'CS-5843', 'MS-32183', 'D01685', 'D-20453', 'Q27114298', 'N-Acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-(aminocarbonyl)-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate (salt)', 'N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate', 'SB-75 (acetate)', '145672-81-7', 'Cetrorelix (Acetate)', '145672-81-7']	1429.669818	-1.615800000000018	missing	mcebio	pluskal_mce_1D2_L10_id
GKTWGGQPFAXNFI-HNNXBMFYSA-N	GKTWGGQPFAXNFI	COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1	COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1	clopidogrel	['clopidogrel', '113665-84-2', 'Zyllt', '(S)-Clopidogrel', 'Thrombo', 'Plavix', '(+)-Clopidogrel', '(+)-(S)-Clopidogrel', 'Clopidogrel bisulfate', 'Clopidogrel Acino', 'Clopidogrel Hexal', 'CLOPIDOGREL SULFATE', 'Clopidogrel Winthrop', 'Clopidogrel 1A Pharma', 'HSDB 7430', 'SR 25990', 'UNII-A74586SNO7', 'R 130964', 'CHEBI:37941', 'A74586SNO7', 'Clopidogrel Teva (hydrogen sulphate)', 'NSC-758613', 'Clopidogrelum', 'SR-25990', 'methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate', 'DTXSID6022848', 'SR-25990C', 'R-130964', '(S)-Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'NSC 758613', 'Clopidogrel (TN)', 'Plavix (TN)', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate', 'methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate', 'Methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno(3,2-c)pyridin-5-yl)acetate', 'Thieno(3,2-c)pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (S)-', 'Clopidogrel [INN:BAN]', 'CHEMBL1083385', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'SMR000550475', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (alphaS)-', 'Plavix&reg', '(+) clopidogrel', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)acetate', 'CGE', 'Spectrum_000105', 'CPD000550475', 'Clopidogrel (USP/INN)', 'CLOPIDOGREL [MI]', 'Spectrum2_000512', 'Spectrum3_001606', 'Spectrum4_000175', 'CLOPIDOGREL [INN]', '(+)-Methyl-alpha-5-', 'CLOPIDOGREL [HSDB]', 'CLOPIDOGREL [VANDF]', 'SCHEMBL4769', 'THIAMINELAURYLSULPHATE', 'CHEMBL1771', 'BSPBio_003211', 'CLOPIDOGREL [WHO-DD]', 'KBioGR_000689', 'KBioSS_000545', 'MLS001165708', 'MLS001195633', 'MLS001304711', 'MLS006011891', 'BIDD:GT0284', 'DivK1c_000787', 'SPBio_000463', 'CLOPIDOGREL [EMA EPAR]', 'DTXCID202848', 'GTPL7150', 'HMS502H09', 'KBio1_000787', 'KBio2_000545', 'KBio2_003113', 'KBio2_005681', 'KBio3_002431', 'AMY8913', 'B01AC04', 'NINDS_000787', 'HMS2090O21', 'HMS2234N16', 'HMS3259B08', 'HMS3715J08', '(+)-(S)-Methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c ] pyridin-5-yl) acetate monosulfate', 'BDBM50318910', 'BDBM50397662', 'MFCD05662337', 'NSC748298', 'AKOS005504280', 'CCG-221243', 'CS-0656', 'DB00758', 'NC00703', 'NSC-748298', 'IDI1_000787', 'Methyl (+)-(S)-alpha-(o-chlorophenyl)-6,7-dihydrothieno(3,2-c)pyridine-5(4H)-acetate', 'NCGC00163329-02', 'NCGC00163329-04', 'AC-19024', 'DS-13362', 'HY-15283', 'SBI-0052755.P002', 'NS00098635', 'D07729', 'N11780', 'AB00053786-07', 'AB00053786-08', 'AB00053786_09', 'AB00053786_10', 'EN300-7388859', 'Q410237', '(alphaS)-alpha-(2-Chlorophenyl)-6,7-dihydrothieno', 'BRD-K27721098-065-02-9', 'BRD-K27721098-065-05-2', 'Methyl (+)-(S)-alpha-(o-chlorophenyl)-6,7dihydrothieno', '(S)-(+)-Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate', '(S)-(+)-Methyl (2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate', '(S)-Methyl2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'methyl (+)-(S)-alpha-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate', 'methyl (+)-(s)-alpha-(o-chlorophenyl)-6,7-dihydrothieno-[3,2-c]pyridine-5(4h)-acetate', 'Methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate sulfate', 'methyl (S)-(+)-alpha-(o-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-acetate', 'methyl(+)-(s)-alpha-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4h) acetate', 'methyl-(S)-(+)-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-yl)-acetate', '(+)-(S)-(2-Chlorophenyl) (6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid methyl ester', '(+)-(S)-2-(2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetic acid methyl ester', '(S)-METHYL .ALPHA.-(4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-5-YL)-.ALPHA.-(O-CHLOROPHENYL)ACETATE', '(S)-METHYL alpha-(4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-5-YL)-alpha-(O-CHLOROPHENYL)ACETATE', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid, .alpha.-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (.alpha.S)-', 'BBL010770', 'STK580572', 'methyl (2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'clopidogrel', 'Clopidogrel', '113665-84-2']	321.059027	3.5097700000000023	positive	mcebio	pluskal_mce_1D2_L10_id
CCAVSNHPARTJIZ-JIOPRJIZSA-N	CCAVSNHPARTJIZ	[N-]=[N+]=NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1SCC2NC(=O)NC21	[N-]=[N+]=NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	PD157411	['PD157411', 'Nalpha-Azidoacetyl-L-Arg-Gly-6-oxy-6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-yl]valerylamino]propoxy]ethoxy]ethoxy]propylamino]hexyl NH2', 'Biotin-C1-PEG3-C3-amido-C5-Gly-Arg-Gly-N3 (TFA)', 'HY-131455A', 'MS-31822', 'CS-0135808', 'PD157411', 'Biotin-C1-PEG3-C3-amido-C5-Gly-Arg-Gly-N3 (TFA)', None]	855.474892	-0.5838999999999956	positive	mcebio	pluskal_mce_1D2_L10_id
MTCUAOILFDZKCO-UHFFFAOYSA-N	MTCUAOILFDZKCO	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	decamethonium	"['decamethonium', 'Decamethonum', 'DECAMETHONIUM ION', '156-74-1', 'Decamethonium cation', '(DM)Br2', ""N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium"", 'trimethyl-[10-(trimethylazaniumyl)decyl]azanium', 'C1CG1S3T2W', ""1,10-Decanediaminium, N,N,N,N',N',N'-hexamethyl-"", 'CHEBI:41934', 'decamethylenebis(trimethylammonium)', ""N,N,N,N',N',N'-hexamethyl-1,10-decanediaminium"", 'N1,N1,N1,N10,N10,N10-hexamethyldecane-1,10-diaminium', 'CHEMBL1134', 'NSC27268', 'HSDB 3221', 'NCGC00163237-01', 'CAS-541-22-0', 'Lopac-D-1260', 'Ammonium, decamethylenebis(trimethyl-', 'UNII-C1CG1S3T2W', 'BRN 1774794', 'Syncurine (*dibromide salt*)', 'C 10 (VAN) (*dibromide salt*)', 'Prestwick0_000968', 'Prestwick1_000968', 'Prestwick2_000968', 'Prestwick3_000968', 'bmse000719', 'CHEMBL1190', 'DECAMETHONIUM [HSDB]', 'Lopac0_000385', 'BSPBio_000975', 'SCHEMBL238400', 'SPBio_002896', 'DECAMETHONIUM [WHO-DD]', 'BPBio1_001073', 'DTXSID5048394', 'MTCUAOILFDZKCO-UHFFFAOYSA-N', 'HMS2089A18', 'BDBM50060582', 'AKOS015913756', 'CCG-204479', 'DB01245', 'NCGC00015323-01', 'NCGC00015323-02', 'NCGC00015323-03', 'NCGC00015323-04', 'NCGC00015323-05', 'NCGC00015323-06', 'NCGC00015323-07', 'NCGC00015323-08', 'NCGC00015323-09', 'NCGC00015323-21', 'NCGC00022291-03', 'SBI-0050372.P002', 'AB00382965', 'NS00068562', '1,10-Bis(trimethyl ammonium)decane dibromide', 'trimethyl[10-(trimethylazaniumyl)decyl]azanium', 'trimethyl-[10-(trimethylammonio)decyl]ammonium', '1,10-bis-(trimethyl ammonium) decane dibromide', 'AB00382965-13', 'AB00382965_14', 'AB00382965_15', 'L001318', 'Q3704458', ""N,N,N'''',N''''-Tetramethyl-decane-1,10-diammonium; dibromide"", ""N,N,N,N'''',N'''',N''''-Hexamethyldecane-1,10-diammoniumdibromide"", 'InChI=1/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+', 'Decane-1,10-bis(trimethylammonium bromide)', '541-22-0', 'Decamethonium (Bromide)', 'DECAMETHONIUM BROMIDE', 'Syncurine', 'Decamethonium dibromide', 'Decacuran', 'Decamethonium  bromide', 'Decamethylene bis(trimethylammonium bromide)', 'Decamethylenebis(trimethylammonium bromide)', ""1,10-Decanediaminium, N,N,N,N',N',N'-hexamethyl-, dibromide"", 'DTXSID2022886', 'Decamethylene bis(trimethylammonium) dibromide', '55C6RK944K', 'NSC-23004', 'Decamethylene-1,10-bistrimethylammonium dibromide', 'Dekamethoniumbromid', 'DTXCID602886', 'trimethyl-[10-(trimethylazaniumyl)decyl]azanium  bromide', 'trimethyl[10-(trimethylazaniumyl)decyl]azanium dibromide', 'Dekamethoniumbromid [Czech]', 'Decametonio bromuro', 'Decametonio bromuro [DCIT]', 'Decamethonium bromide [INN]', 'Decamethonii bromidum', 'Bromuro de decametonio', 'Decamethylene bis[trimethylammonium] dibromide', 'Bromure de decamethonium', 'C 10 (VAN)', 'Decamethonii bromidum [INN-Latin]', 'SR-01000003073', 'EINECS 208-772-2', 'NSC 23004', 'Bromuro de decametonio [INN-Spanish]', 'Bromure de decamethonium [INN-French]', 'HL 8562', 'UNII-55C6RK944K', 'Decamethonium bromide [USP:INN]', 'decamethoniumbromide', 'MFCD00011779', ""1,10-Decanediaminium, N,N,N,N',N',N'-hexamethyl-, monobromide"", 'Ammonium, decamethylenebis(trimethyl-, dibromide', 'SCHEMBL487473', 'DECAMETHONIUM BROMIDE [MI]', 'HMS1571A17', 'HMS2094A17', 'HMS2098A17', 'HMS3261M11', 'HMS3652G08', 'HMS3715A17', 'HMS3885K22', 'HY-B0570', 'Tox21_112035', 'Tox21_500385', 's4072', 'DECAMETHONIUM BROMIDE [MART.]', 'AKOS024386263', 'DECAMETHONIUM BROMIDE [WHO-DD]', 'Tox21_112035_1', 'CCG-213593', 'LP00385', 'NCGC00015323-11', 'NCGC00093814-01', 'NCGC00261070-01', 'AC-32756', 'LS-14548', 'DECAMETHONIUM BROMIDE [ORANGE BOOK]', 'D1314', 'EU-0100385', 'FT-0624484', 'SW197264-3', 'D 1260', 'D89831', 'EN300-7413335', 'SR-01000003073-2', 'SR-01000003073-5', 'Q27261300', 'trimethyl-[10-(trimethylazaniumyl)decyl]azanium;dibromide', ""N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium dibromide"", '1,10-Decanediaminium, N1,N1,N1,N10,N10,N10-hexamethyl-, bromide (1:2)', 'decamethonium', 'Decamethonium (Bromide)', '541-22-0']"	258.302402	3.5196000000000023	missing	mcebio	pluskal_mce_1D2_L10_id
KJDAGXLMHXUAGV-DGWLBADLSA-N	KJDAGXLMHXUAGV	NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O	NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O	TAK-243	['TAK-243', '1450833-55-2', 'MLN7243', 'Uae inhibitor MLN7243', 'MLN-7243', 'Sulfamic acid, [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-[(trifluoromethyl)thio]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl ester', 'V9GGV0YCDI', 'TAK 243', '((1R,2R,3S,4R)-2,3-Dihydroxy-4-((2-(3-((trifluoromethyl)thio)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)amino)cyclopentyl)methyl sulfamate', '((1R,2R,3S,4R)-2,3-Dihydroxy-4-((2-(3-(trifluoromethylsulfanyl)phenyl)pyrazolo(1,5-a)pyrimidin-7-yl)amino)cyclopentyl)methyl sulfamate', '[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate', '((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(3-(trifluoromethylthio)phenyl)pyrazolo[1,5-a]pyrimidin-7-ylamino)cyclopentyl)methyl sulfamate', 'Sulfamic acid, ((1R,2R,3S,4R)-2,3-dihydroxy-4-((2-(3-((trifluoromethyl)thio)phenyl)pyrazolo(1,5-a)pyrimidin-7-yl)amino)cyclopentyl)methyl ester', 'UNII-V9GGV0YCDI', 'CHEMBL4297405', 'SCHEMBL15191794', 'TAK 243 [WHO-DD]', 'MLN7243MLN7243', 'BDBM329836', 'EX-A5569', 'MLN 7243', 'AOB 87172', 'NSC785004', 's8341', 'US9663525, Compound I-044', 'US9663525, Compound I-101', 'AKOS037648830', 'TAK-243 (MLN7243)', 'DB15013', 'NSC-785004', 'BS-15752', 'BT165712', 'HY-100487', 'CS-0019384', 'D70045', 'A930232', 'Q27896185', 'Z2327515161', '(rac)-((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(3-(trifluoromethylthio)phenyl)pyrazolo[1,5-', '((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(3-(trifluoromethylthio)-phenyl)pyrazolo[1,5-a]pyrimidin-7-ylamino)cyclopentyl)methyl sulfamate', 'TAK-243', 'TAK-243', '1450833-55-2']	519.085795	0.6676500000000003	both	mcebio	pluskal_mce_1D2_L10_id
VZRIKWNVDCTBTF-BKGFHLQYSA-N	VZRIKWNVDCTBTF	CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O	CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	PZ-128	['PZ-128', '371131-16-7', 'Palmitate-kksralf-NH2', 'UNII-IYT6MP4NS9', 'IYT6MP4NS9', 'PZ128', 'PZ 128', 'L-Phenylalaninamide, N2-(1-oxohexadecyl)-L-lysyl-L-lysyl-L-seryl-L-arginyl-L-alanyl-L-leucyl-', 'N2-(1-Oxohexadecyl)-L-lysyl-L-lysyl-L-seryl-L-arginyl-L-alanyl-L-leucyl-L-phenylalaninamide', 'N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide', 'P1pal-7', 'CHEMBL4297323', 'AKOS040749254', 'DB11839', 'MS-31946', 'HY-107146', 'CS-0027429', 'G17540', 'Q27280961', 'N-((2S,5S,8S,11S,14S,17S,20S)-1,24-diamino-17-(4-aminobutyl)-2-benzyl-11-(3-guanidinopropyl)-14-(hydroxymethyl)-5-isobutyl-8-methyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazatetracosan-20-yl)palmitamide', 'PZ-128', 'PZ-128', '371131-16-7']	1085.768872	1.9044899999999845	negative	mcebio	pluskal_mce_1D2_L10_id
WBSWWONMTZEOGS-PTGBLXJZSA-N	WBSWWONMTZEOGS	O=C(ON=C1c2ccccc2-c2nc3ccccc3nc12)c1ccco1	O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc12)c1ccco1	312538-03-7	['312538-03-7', 'IQ3', 'IQ-3', '[(E)-indeno[1,2-b]quinoxalin-11-ylideneamino] furan-2-carboxylate', 'IQ 3', '11H-Indeno[1,2-b]quinoxalin-11-one O-(2-furanylcarbonyl)oxime', 'EX-A4381', 'AKOS024458217', 'NCGC00379158-01', 'AS-84168', 'HY-107600', 'CS-0028939', 'S0781', '312538-03-7', 'IQ-3', '312538-03-7']	341.080041	2.8400300000000005	positive	mcebio	pluskal_mce_1D2_L10_id
HAGOWCONESKMDW-FRSCJGFNSA-N	HAGOWCONESKMDW	CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O	TRAP-6	['TRAP-6', '141136-83-6', 'Thrombin Receptor Activator Peptide 6', 'L-Seryl-L-phenylalanyl-L-leucyl-L-leucyl-L-arginyl-L-asparagine', 'Ser-Phe-Leu-Leu-Arg-Asn', 'MFCD00238172', 'SFLLRN', '(2S,5S,8S,11S,14S,17S)-17-Amino-2-(2-amino-2-oxoethyl)-14-benzyl-5-(3-guanidinopropyl)-18-hydroxy-8,11-diisobutyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oic acid', 'PAR1 agonist', 'SFLLRN-OH', 'PAR-1 agonist peptide', 'TRAP 6', 'Thrombin Receptor (1-6)', 'PAR-1 agonist peptide;Thrombin Receptor Activator Peptide 6', 'TRAP-6?', 'CHEMBL78392', 'SCHEMBL15929733', 'BDBM85086', 'DTXSID90431405', 'HAGOWCONESKMDW-FRSCJGFNSA-N', '(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid', 'HY-P0078', 'AKOS024457641', 'CS-5508', 'Coagulation Factor II Receptor (1-6)', 'NCGC00167239-01', 'AC-32572', 'AS-71526', 'C72622', 'Thrombin Receptor Activator Peptide 6, >95% (HPLC)', 'L-Asparagine,l-seryl-L-phenylalanyl-L-Leucyl-L-leucyl-l-arginyl-', '(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanoic acid', '(2S,5S,8S,11S,14S,17S)-17-Amino-2-(2-amino-2-oxoethyl)-14-benzyl-5-(3-guanidinopropyl)-18-hydroxy-8,11-diisobutyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oicacid', '141136-83-6, TRAP 6, Thrombin Receptor Activator Peptide 6, PAR1 agonist, Thrombin Receptor (1-6), Coagulation Factor II Receptor (1-6)', 'Ser-Phe-Leu-Leu-Arg-Asn;Thrombin Receptor Activator Peptide 6', 'PAR-1 agonist peptide; Thrombin Receptor Activator Peptide 6', 'TRAP-6', 'TRAP-6', '141136-83-6']	748.423173	-2.976210000000008	both	mcebio	pluskal_mce_1D2_L10_id
GWQPCBPAOAFXSJ-XDHOZWIPSA-N	GWQPCBPAOAFXSJ	CCN(CC)c1cc(O)c(C=NNC(=O)c2ccncc2)cc1	CCN(CC)c1cc(O)c(/C=N/NC(=O)c2ccncc2)cc1	5-(diethylammonio)-2-{(E)-[2-(pyridin-4-ylcarbonyl)hydrazinylidene]methyl}phenolate	"['5-(diethylammonio)-2-{(E)-[2-(pyridin-4-ylcarbonyl)hydrazinylidene]methyl}phenolate', '5-(diethylazaniumyl)-2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenolate', 'STK566197', 'AKOS005491851', 'RSVA405', '140405-36-3', '2-[[4-(Diethylamino)-2-hydroxyphenyl]methylene]hydrazide-4-pyridinecarboxylicacid', ""N'-(4-(diethylamino)-2-hydroxybenzylidene)isonicotinohydrazide"", ""N'-[4-(diethylamino)-2-hydroxybenzylidene]isonicotinohydrazide"", 'CHEMBL381688', ""N'-{[4-(DIETHYLAMINO)-2-HYDROXYPHENYL]METHYLIDENE}PYRIDINE-4-CARBOHYDRAZIDE"", 'DNDI1417286', 'EX-A4384', 'STK052236', 'AKOS001264387', ""N'-[(E)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]pyridine-4-carbohydrazide"", 'MS-24558', 'HY-103238', 'CS-0026035', 'F81729', 'EN300-1212511', 'AG-690/33087040', 'Z49547568', ""N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylidene}isonicotinohydrazide"", ""N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylidene}pyridine-4-carbohydrazide"", 'N-[(E)-[4-(diethylamino)-2-hydroxy-phenyl]methyleneamino]pyridine-4-carboxamide', 'RSVA 405', '917777-63-0', '5-(diethylammonio)-2-{(E)-[2-(pyridin-4-ylcarbonyl)hydrazinylidene]methyl}phenolate', 'RSVA405', '140405-36-3']"	312.158626	1.4448599999999996	both	mcebio	pluskal_mce_1D2_L10_id
DIVQKHQLANKJQO-UHFFFAOYSA-N	DIVQKHQLANKJQO	COc1c(O)ccc(CCN)c1	COc1c(O)ccc(CCN)c1	4-(2-Aminoethyl)-2-methoxyphenol	['4-(2-Aminoethyl)-2-methoxyphenol', '554-52-9', '3-Methoxytyramine', '4-(2-Amino-ethyl)-2-methoxy-phenol', '3-O-methyldopamine', 'Methoxytyramine', '3-Methoxy-4-hydroxyphenethylamine', 'Phenol, 4-(2-aminoethyl)-2-methoxy-', '3-Methoxy-4-hydroxyphenylethyl amine', 'Tyramine, 3-methoxy-', '4-(2-aminoethyl)-2-methoxy-Phenol', '5-(2-aminoethyl)guaiacol', 'JCH2767EDP', 'CHEBI:1582', '4-hydroxy-3-methoxyphenethylamine', '4-hydroxy-3-methoxyphenylethylamine', '3-MT', '4-(2-Amino-ethyl)-2-methoxy-phenol CONTROLLED DRUG CLASS A SCHEDULE 1', 'UNII-JCH2767EDP', 'HOMOVANILLINAMINE', 'HOMOVANILLYLAMINE', 'Lopac-M-4251', 'bmse000929', 'bmse000958', 'EC 611-267-3', 'Lopac0_000796', 'SCHEMBL68386', '3-METHOXY-P-TYRAMINE', 'GTPL6642', 'MT-3', 'CHEMBL1160785', 'BDBM85380', 'AMY5037', 'DTXSID40862189', 'cid_11957621', 'MFCD00060621', '4-(2-Aminoethyl)-2-methoxyphenol #', 'AKOS000161280', 'AC-6711', 'CCG-204880', 'FS-6018', 'GUAIACOL, 4-(2-AMINOETHYL)-', 'HY-103638A', '2-(4-hydroxy-3-methoxyphenyl)ethylamine', 'NCGC00015674-01', 'NCGC00015674-02', 'NCGC00015674-03', 'NCGC00162257-01', 'NCGC00162257-02', 'DOPAMINE IMPURITY B [EP IMPURITY]', 'PD046228', '2-(4-hydroxy-3-methoxyphenyl)-ethylamine', '2-METHOXY-4-(2-AMINOETHYL)PHENOL', '4-?(2-?Aminoethyl)?-?2-?methoxyphenol', 'CAS_1477-68-5', '2-(4-hydroxy-3-methoxy-phenyl)-ethylamine', 'DB-031871', 'HYDROXY-3-METHOXYPHENETHYLAMINE, 4-', 'A8025', 'CS-0028515', 'NS00015358', '4-HYDROXY-3-METHOXY-2-PHENETHYLAMINE', 'EN300-66666', 'C05587', '4-HYDROXY-3-METHOXY-.BETA.-PHENETHYLAMINE', 'A870191', 'L000765', 'A1-42513', 'Q-102400', 'Q4634167', 'DOPAMINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', '0F899116-F44F-422B-B36A-7F12600FCCBD', '4-(2-Aminoethyl)-2-methoxyphenol;4-(2-AMINO-ETHYL)-2-METHOXY-PHENOL', '3-MT . HCl;3-O-Methyldopamine . HCl', '3-Methoxytyramine . HCl', 'FT-0711461', '1477-68-5', '3-Methoxytyramine (hydrochloride)', '3-O-Methyldopamine hydrochloride', '4-(2-Aminoethyl)-2-methoxyphenol hydrochloride', '3-Methoxytyramine hydrochloride', '4-Hydroxy-3-methoxyphenethylamine hydrochloride', '3-methoxytyramine hcl', '3-Methoxy-4-hydroxyphenethylamine hydrochloride', '3-Methoxytyramine, HCl', '4-(2-aminoethyl)-2-methoxyphenol;hydrochloride', 'MFCD00012902', '95HIL684P5', '3-Methoxy-p-tyramine Hydrochloride', 'Phenol, 4-(2-aminoethyl)-2-methoxy-, hydrochloride', 'NSC-172190', 'Phenol, 4-(2-aminoethyl)-2-methoxy-, hydrochloride (1:1)', '3-O-Methyldopamine hydrochloride 100 microg/mL in Acetonitrile:Methanol', 'UNII-95HIL684P5', '5-(2-Aminoethyl)guaiacol HCl', 'EINECS 216-035-1', '2-(4-hydroxy-3-methoxyphenyl)-ethylamine hydrochloride', '5-(2-Aminoethyl)guaiacol hydrochloride', '3-Methoxy-4-hydroxyphenylethylamine hydrochloride', 'MLS002153361', 'Homovanillylamine hydrochloride', 'SCHEMBL347598', '3-METHOXY-4-HYDROXY-PHENYTHYLAMINE HYDROCHLORIDE', '3-methoxytyramine, hydrochloride', 'CHEMBL1448326', '3-o-methyl dopamine hydrochloride', 'AMY4299', 'DTXSID40163784', '3-O-methyl Dopamine hydrochloride)', '3-o-methyldopamine hydrochloride pa', 'NSC172190', 's3370', '2-METHOXYTYRAMINE HYDROCHLORIDE', '3-Methoxytyramine hydrochloride, 96%', '3-MT  HCl;3-O-Methyldopamine  HCl', '4-Hydroxy-3-methoxyphenethylamine HCl', 'AKOS015848662', 'CS-8045', 'CS-W008266', 'DS-6547', 'NSC 172190', '4-(2-Aminoethyl)-2-methoxyphenol HCl', 'NCGC00094131-01', 'SMR001230761', 'SY062385', 'DS-001105', 'HY-103638', 'EU-0100796', 'FT-0633584', 'FT-0671206', 'EN300-77642', 'A16917', 'M 4251', 'M-3581', '4-(2-amino-ethyl)-2-methoxyphenol hydrochloride', '4-hydroxy-3-methoxyphenylethylamine hydrochloride', '3-methoxy-4-hydroxy-phenylethylamine hydrochloride', '3-Methoxytyramine hydrochloride, >=99.0% (AT)', '4-(2-amino-ethyl)-2-methoxy phenol hydrochloride', '4-(2-Amino-ethyl)-2-methoxy-phenol hydrochloride', 'SR-01000075367', '3-Methoxytyramine hydrochloride, analytical standard', 'GUAIACOL, 4-(2-AMINOETHYL)-, HYDROCHLORIDE', 'J-516087', 'SR-01000075367-1', '2-(4-Hydroxy-3-methoxyphenyl)ethylamine hydrochloride', 'Q27271794', '2-(4-hydroxy-3-methoxy-phenyl)-ethylamine hydrochloride', '3-Methoxytyramine hydrochloride, >=95.5%, crystalline', 'Z1268152336', '4-HYDROXY-3-METHOXY-.BETA.-PHENETHYLAMINE HYDROCHLORIDE', '3-Methoxytyramine hydrochloride, 1.0 mg/mL in methanol (as free base), certified reference material', '3-O-methyl Dopamine (hydrochloride)', '4-(2-Aminoethyl)-2-methoxyphenol', '3-Methoxytyramine (hydrochloride)', '1477-68-5']	167.094629	-0.0775299999999999	positive	mcebio	pluskal_mce_1D2_L10_id
PGHMRUGBZOYCAA-ADZNBVRBSA-N	PGHMRUGBZOYCAA	CC(CCC(=O)O)CC(C)CC(C)C(=O)C=C(O)C(C)CC(C)CC=CC(C)C(O)C(C)C(O)CC1CCC(C)(C2CCC(C)(C(C)O)O2)O1	C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1	ionomycin	"['ionomycin', '56092-81-0', 'Ionomycin free acid', 'SQ23377', 'SQ 23377', 'SQ-23377', 'CHEBI:63954', '54V905V6AT', '(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid', ""(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid"", 'Ionomycin, Free Acid, Streptomyces conglobatus', 'C41H72O9', 'Ionomycin Free Acid (85%)', 'UNII-54V905V6AT', 'CHEMBL501617', 'DTXSID2040521', 'SCHEMBL17265597', 'EX-A8018F', 'HMS3403I13', 'HB1002', 'HSCI1_000207', 'MFCD06798385', 'AKOS024456942', 'AKOS037645010', ""(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-Trihydroxy-4,6,8,12,14,18,20-heptamethyl-22-[(2S,2'R,5S,5'S)-octahydro-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl[2,2'-bifuran]-5-yl]-9-oxo-10,16-docosadienoic acid"", 'AS-56129', 'HY-13434', 'CS-0006887', 'NS00011830', 'Ionomycin from Streptomyces conglobatus, >=98% (HPLC)', ""(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-Trihydroxy-22-((2S,2'R,5S,5'S)-5'-((R)-1-hydroxyethyl)-2,5'-dimethyloctahydro-[2,2'-bifuran]-5-yl)-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid"", ""(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-Trihydroxy-22-((2S,2'R,5S,5'S)-5'-((R)-1-hydroxyethyl)-2,5'-dimethyloctahydro-[2,2'-bifuran]-5-yl)-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoicacid"", ""10,16-DOCOSADIENOIC ACID, 11,19,21-TRIHYDROXY-4,6,8,12,14,18,20-HEPTAMETHYL-22-((2S,2'R,5S,5'S)-OCTAHYDRO-5'-((1R)-1-HYDROXYETHYL)-2,5'-DIMETHYL(2,2'-BIFURAN)-5-YL)-9-OXO-, (4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-"", ""10,16-Docosadienoic acid, 11,19,21-trihydroxy-4,6,8,12,14,18,20-heptamethyl-22-[(2S,2'R,5S,5'S)-octahydro-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl[2,2'-bifuran]-5-yl]-9-oxo-, (4R,6S,8S,10Z,12R,14R,16E,1 8R,19R,20S,21S)-"", '56092-82-1', 'Ionomycin (calcium)', 'Ionomycin calcium salt', 'IONOMYCIN CALCIUM', '56092-82-1 (calcium)', 'Ionomycin, calcium salt', ""(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-Trihydroxy-4,6,8,12,14,18,20-heptamethyl-22-[(2S,2'R,5S,5'S)-octahydro-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl[2,2'-bifuran]-5-yl]-9-oxo-10,16-docosadienoic acid calcium salt"", ""calcium (4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-((2S,2'R,5S,5'S)-5'-((R)-1-hydroxyethyl)-2,5'-dimethyloctahydro-[2,2'-bifuran]-5-yl)-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate"", 'Ionomycin calcium salt from Streptomyces conglobatus', 'SQ23377 calcium', 'C41H70CaO9', 'CHEMBL1222121', 'DTXSID101017257', 'HB1001', 'HY-13434A', 'MFCD00083634', 'AKOS024456754', 'CS-0014217', 'Ionomycin calcium salt (1 mM solution in DMSO)', 'Ionomycin calcium salt (1 mM solution in DMSO) is known as a selective calcium ionophore.', 'calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate', 'SQ23377 (calcium)', 'ionomycin', 'Ionomycin (calcium)', '56092-82-1']"	708.517634	7.799600000000012	both	mcebio	pluskal_mce_1D2_L11_id
HSWIRQIYASIOBE-JNHRPPPUSA-N	HSWIRQIYASIOBE	Cc1cc2c(C(=O)c3c(cc(O)cc3OC3OC(CO)C(O)C(O)C3O)C2=O)c(O)c1	Cc1cc2c(C(=O)c3c(cc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)c(O)c1	Emodin-8-glucoside	['Emodin-8-glucoside', '23313-21-5', 'Emodin glucoside B', 'emodin 8-O-glucoside', 'Emodin 8-glucoside', 'Emodin-1 (8)-monoglucoside', 'Anthraglycoside B', 'Emodin-8-O-beta-D-glucopyranoside', '9,10-Anthracenedione, 1-(beta-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-', 'UNII-YY0Q8Q1T3H', 'YY0Q8Q1T3H', 'Emodin-8-beta-D-glucoside', 'NSC 257449', 'Emodin 8-beta-D-glucoside', 'CHEBI:4783', 'CHEMBL464360', '3,8-Dihydroxy-6-methyl-1-anthraquinonyl-beta-D-glucopyranoside', 'NSC-257449', 'Glucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl-, beta-D-', '1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione', '52731-38-1', 'fucosyltransferase V_major', 'UNII-G2P5Y13SEK', 'G2P5Y13SEK', 'SCHEMBL4740021', 'Glucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl, .beta.-D-', 'EMODIN 8-O-beta-D-GLUCOSIDE', 'HY-N0311', 'BDBM50366683', 'EMODIN 8-.BETA.-D-GLUCOSIDE', 'LMPK13040009', 'MFCD01725365', '8-O-beta-D-GLUCOPYRANOSYLEMODIN', 'EMODIN 8-beta-D-GLUCOPYRANOSIDE', 'AKOS037514631', '9,10-Anthracenedione, 1-(.beta.-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-', 'EMODIN 8-O-.BETA.-D-GLUCOSIDE', 'EMODIN-8-O-.BETA.-D-GLUCOSIDE', 'Emodinglucoside B (Emodin-8-glucoside)', 'AC-34124', 'AS-78826', '8-O-.BETA.-D-GLUCOPYRANOSYLEMODIN', 'EMODIN 8-.BETA.-D-GLUCOPYRANOSIDE', 'DB-345562', 'CS-0008809', 'Emodin 8-glucoside, >=95% (LC/MS-UV)', 'EMODIN 8-O-.BETA.-D-GLUCOPYRANOSIDE', 'NS00094498', 'F17659', 'Q27106478', '1,6-Dihydroxy-3-methyl-8-(beta-d-glucopyranosyloxy)-9,10-anthraquinone', '1-beta-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone', '3,8-DIHYDROXY-6-METHYL-1-ANTHRAQUINONYL-.BETA.-D-GLUCOPYRANOSIDE', '9,10-Anthracenedione, 1-(ss-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-', '1-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,8-DIHYDROXY-6-METHYL-9,10-ANTHRACENEDIONE', '1,6-Dihydroxy-3-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione', '1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione', 'Emodin 8-O-(beta)-D-glucoside', 'Glucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl, ..-D-', 'Emodin-8-glucoside', 'Emodin-8-glucoside', '23313-21-5']	432.105647	-2.30046	negative	mcebio	pluskal_mce_1D2_L11_id
OFSAJYZMIPNPHE-UHFFFAOYSA-N	OFSAJYZMIPNPHE	CC(=O)NCCc1cc(O)c(O)cc1	CC(=O)NCCc1cc(O)c(O)cc1	N-Acetyldopamine	['N-Acetyldopamine', '2494-12-4', 'n-[2-(3,4-dihydroxyphenyl)ethyl]acetamide', 'N-(3,4-Dihydroxyphenethyl)acetamide', 'N-Acetyldopamine monohydrate', 'Acetamide, N-[2-(3,4-dihydroxyphenyl)ethyl]-', 'NSC 314644', 'Acetamide, N-(3,4-dihydroxyphenethyl)-', 'CHEMBL137743', 'NSC-314644', 'Acetamide, N-(2-(3,4-dihydroxyphenyl)ethyl)-', 'N-acetyl-dopamine', '7DP', 'BRN 2806306', 'Lopac-A-8762', 'AYU97G37EM', 'Lopac0_000093', 'SCHEMBL328568', 'Acetamide,4-dihydroxyphenethyl)-', 'DTXSID70179656', 'CHEBI:125678', 'CAA49412', 'HY-N7493', 'Acetamide,4-dihydroxyphenyl)ethyl]-', 'BDBM50035608', 'MFCD00037174', 'NSC314644', 'AKOS003589558', 'N-(3,4-Dihydroxyphenethyl)-Acetamide', 'CCG-204188', 'NCGC00015101-01', 'NCGC00015101-02', 'NCGC00015101-03', 'NCGC00093595-01', 'NCGC00093595-02', 'AS-56736', 'CS-0130036', 'EU-0100093', 'NS00014829', 'A 8762', 'D70944', 'EN300-1692211', '{N-[2-(3,} 4-dihydroxyphenyl)ethyl]-Acetamide', 'N-[2-(3,4-dihydroxyphenyl)ethyl]ethanimidic acid', 'SR-01000075692', 'SR-01000075692-1', 'BRD-K95847244-001-01-9', 'Q27216289', 'Z68159731', 'N-(2-(3,4-Dihydroxyphenyl)ethyl)acetamide (ACD/Name 4.0)', 'NADA', 'N-Acetyldopamine', 'N-acetyldopamine', '2494-12-4']	195.089543	-0.2031300000000001	negative	mcebio	pluskal_mce_1D2_L11_id
DIJBBUIOWGGQOP-QGVNFLHTSA-N	DIJBBUIOWGGQOP	CC(=O)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	pregnenolone sulfate	['pregnenolone sulfate', '1247-64-9', 'Pregnenolone monosulfate', '5-Pregnen-3beta-ol-20-one sulfate', '(3beta)-3-(sulfooxy)pregn-5-en-20-one', 'Pregn-5-en-20-one, 3-(sulfooxy)-, (3beta)-', '[3H]pregnenolone sulphate', 'CHEBI:35420', '[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate', '3beta-Hydroxypregn-5-en-20-one sulfate', 'CHEMBL1179605', '04Y4D91RG0', '20-oxopregn-5-en-3beta-yl sulfate', 'Pregnenolone hydrogen sulfate', 'Pregn-sulf', 'pregnenolone sulphate', '[3H]-pregnenolone sulfate', 'UNII-04Y4D91RG0', 'A8W', 'PREGS', '5-pregnen-3 beta-ol-20-one sulfate', '3beta-Hydroxy-5-pregnen-20-one monosulfate', 'Pregnenolone 3beta-sulfate', 'SCHEMBL307805', 'GTPL4290', 'GTPL6504', '3beta-sulfoxypregn-5-en-20-one', 'DTXSID60924910', '5-Pregnen-3beta-sulfate-20-one', 'HY-B1739', '20-Oxo-5-pregnen-3beta-yl sulfate', 'BDBM50503144', 'CMC_13403', 'LMST05020014', 'AKOS040735355', 'NCGC00485084-01', '20-Oxopregn-5-en-3-yl hydrogen sulfate', '3b-Hydroxy-5-pregnen-20-one monosulfate', 'Pregn-5-en-20-on-3beta-yl sulfuric acid', 'pregn-5-en-3beta-ol-20-one-3beta-sulfate', '20-oxopregn-5-en-3beta-yl hydrogen sulfate', 'CS-0013751', 'NS00074280', 'C18044', 'G12464', 'Q7239912', 'Pregn-5-en-20-one, 3-(sulfooxy)-, (3beta)- (9CI)', 'PREGN-5-EN-20-ONE, 3-(SULFOOXY)-, (3.BETA.)-', 'Pregn-5-en-20-one-3beta-yl sulfate Pregnenolone 3-sulfate', 'Pregn-5-en-20-one, 3beta-hydroxy-, hydrogen sulfate (7CI,8CI)', '(3S,8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecah', '[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid', '3β-Hydroxy-5-pregnen-20-one monosulfate', 'pregnenolone sulfate', 'Pregnenolone monosulfate', '1247-64-9']	396.197045	4.342400000000003	negative	mcebio	pluskal_mce_1D2_L11_id
MXAYKZJJDUDWDS-LBPRGKRZSA-N	MXAYKZJJDUDWDS	CC(C)CC(NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B(O)O	CC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B(O)O	Ixazomib	['Ixazomib', '1072833-77-2', 'MLN2238', 'MLN-2238', 'MLN 2238', '(R)-(1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)boronic acid', 'Ixazomib [INN]', '(R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic acid', 'MLN-9708 FREE BASE', 'Ixazomib(MLN2238)', 'Ixazomib (MLN2238)', 'UNII-71050168A2', 'CHEMBL2141296', 'CHEBI:90942', 'Ixazomib (USAN)', '[(1R)-1-{2-[(2,5-dichlorophenyl)formamido]acetamido}-3-methylbutyl]boronic acid', 'Boronic acid, b-((1R)-1-((2-((2,5-dichlorobenzoyl)amino)acetyl)amino)-3-methylbutyl)-', '71050168A2', 'IXAZOMIB [USAN]', '[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid', '((1R)-1-((2,5-DICHLOROBENZAMIDO)ACETAMIDO)-3-METHYLBUTYL)BORONIC ACID', 'Ixazomib [USAN:INN]', 'ixazomibum', 'Ixozamib', 'C14H19BCl2N2O4', 'N-((1R)-1-borono-3-methylbutyl)-N(2)-(2,5-dichlorobenzoyl)glycinamide', 'N-[(1R)-1-borono-3-methylbutyl]-N(2)-(2,5-dichlorobenzoyl)glycinamide', 'Ixazomib Impurity', 'MLN2238(Ixazomib)', 'IXAZOMIB [MI]', 'IXAZOMIB [WHO-DD]', 'Ixazomib (MLN-2238)', 'GTPL8450', 'SCHEMBL3742758', 'EX-A547', 'L01XX50', 'DTXSID701025662', 'AMY19380', 'BCP02410', 'BCP24078', 'BDBM50398609', 'MFCD18251438', 'NSC766907', 's2180', 'AKOS015995120', 'BCP9000953', 'CCG-264938', 'CS-1657', 'DB09570', 'NSC-766907', '1072833-77-2 (free)', 'NCGC00249611-01', 'NCGC00249611-03', 'NCGC00249611-04', 'AC-28456', 'AS-55976', 'HY-10453', 'NS00073560', 'SW219743-1', 'A25328', 'D10130', 'EN300-7360341', 'J-001749', 'BRD-K78659596-001-01-3', 'Q20948663', '(R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic acid;Ixazomib', '[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid', 'J3.602.191H', 'Ixazomib', 'Ixazomib', '1072833-77-2']	360.081493	1.2113899999999995	both	mcebio	pluskal_mce_1D2_L11_id
GTWKIPDKVRLUKN-UHFFFAOYSA-N	GTWKIPDKVRLUKN	CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)n1	CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)n1	ZAP-180013	['ZAP-180013', '873080-25-2', 'ZAP 180013', '5-chloro-N-(4-chlorobenzyl)-2-(ethylsulfonyl)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide', '5-Chloro-N-[(4-chlorophenyl)methyl]-2-(ethylsulfonyl)-N-(2-furanylmethyl)-4-pyrimidinecarboxamide', 'EX-A4663', 'STK911200', 'AKOS001514962', '5-chloro-N-[(4-chlorophenyl)methyl]-2-ethylsulfonyl-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide', 'AC-36574', 'MS-28262', 'HY-136179', 'CS-0120291', 'E75246', '5-CHLORO-N-[(4-CHLOROPHENYL)METHYL]-2-(ETHANESULFONYL)-N-(FURAN-2-YLMETHYL)PYRIMIDINE-4-CARBOXAMIDE', '5-CHLORO-N-[(4-CHLOROPHENYL)METHYL]-2-(ETHANESULFONYL)-N-[(FURAN-2-YL)METHYL]PYRIMIDINE-4-CARBOXAMIDE', '5-chloro-N-(4-chlorobenzyl)-2-(ethylsulfonyl)-N-(2-furylmethyl)pyrimidine-4-carboxamide', 'ZAP-180013', 'ZAP-180013', '873080-25-2']	453.031682	3.7404600000000015	missing	mcebio	pluskal_mce_1D2_L11_id
SMMQLVHTSUHXQL-UHFFFAOYSA-N	SMMQLVHTSUHXQL	CN(CC(=O)O)C(S)=S=[Mn]	CN(CC(=O)O)C(S)=S=[Mn]	1001015-18-4	['1001015-18-4', 'CORM-401', '1001015-18-4', 'CORM-401', '1001015-18-4']	219.929866	0.2149999999999999	missing	mcebio	pluskal_mce_1D2_L11_id
BGMSTNYJYPSLHN-UHFFFAOYSA-N	BGMSTNYJYPSLHN	c1ccc2c(CSc3c4[nH]cnc4ncn3)cccc2c1	c1ccc2c(CSc3c4[nH]cnc4ncn3)cccc2c1	313984-77-9	['313984-77-9', '6-((Naphthalen-1-ylmethyl)thio)-7H-purine', 'PU 02', 'PU02', 'PU-02', '6-[(1-Naphthalenylmethyl)thio]-9H-purine', '6-(naphthalen-1-ylmethylsulfanyl)-7H-purine', 'CHEMBL1382868', '6-[(1-naphthylmethyl)thio]-9H-purine', '6-[(naphthalen-1-ylmethyl)sulfanyl]-9H-purine', 'NMMP', 'Oprea1_058230', 'Oprea1_684401', 'MLS000688404', 'SCHEMBL21639718', 'BDBM92415', 'HMS2622J21', 'BCP33046', 'PU 02; PU02', 'BDBM50459885', 'STK086719', 'AKOS000544612', 'AKOS024458298', 'NCGC00285176-01', 'BS-51307', 'SMR000284338', '6-[(1-naphthylmethyl)sulfanyl]-9H-purine', 'HY-103118', 'CS-0024547', 'AB00092668-01', 'AB00092668-07', 'A919191', 'AG-670/11416031', 'SR-01000485811', 'SR-01000485811-1', '6-(naphthalen-1-ylmethylsulfanyl)-7H-purine.', '313984-77-9', 'PU02', '313984-77-9']	292.078267	2.7788400000000006	both	mcebio	pluskal_mce_1D2_L11_id
LQNGMDUIRLSESZ-UHFFFAOYSA-N	LQNGMDUIRLSESZ	C1=Cc2ccccc2C(=C2CCN(CCCCc3n[nH]nn3)CC2)c2ccccc12	C1=Cc2ccccc2C(=C2CCN(CCCCc3n[nH]nn3)CC2)c2ccccc12	AT-56	['AT-56', '162640-98-4', 'AT 56', 'AT56', '1-(4-(2H-tetrazol-5-yl)butyl)-4-(5H-dibenzo[a,d][7]annulen-5-ylidene)piperidine', 'Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-', '4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-piperidine', '1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine', 'CID 11741525', 'SCHEMBL6256621', 'SCHEMBL9053582', 'GTPL10261', 'DTXSID00471559', 'EX-A272', 'BCP08667', 'MFCD18086874', 's9678', 'AKOS024457667', 'NCGC00370706-02', 'AC-35204', 'AS-16433', 'DA-35321', 'HY-13988', 'CS-0009130', 'J-009959', '4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetraazol-5-yl)butyl]piperidine', '1-[4-(1H-1,2,3,4-tetrazol-5-yl)butyl]-4-{tricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidine', '1-[4-(1H-1,2,3,4-TETRAZOL-5-YL)BUTYL]-4-{TRICYCLO[9.4.0.0(3),?]PENTADECA-1(15),3,5,7,9,11,13-HEPTAEN-2-YLIDENE}PIPERIDINE', 'FT-0700233', '1-[4-(2H-1,2,3,4-tetrazol-5-yl)butyl]-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine', 'AT-56', 'AT-56', '162640-98-4']	397.226646	4.330550000000003	positive	mcebio	pluskal_mce_1D2_L11_id
UGKBLTCXYMBLJU-UHFFFAOYSA-N	UGKBLTCXYMBLJU	CSCCC(NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(N)=O)C(C)C	CSCCC(NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(N)=O)C(C)C	Aviptadil Acetate	['Aviptadil Acetate', 'Guinea pig VIP', 'Guinea pig VIP octacosapeptide', 'AKOS034834067', 'PD079015', 'Vasoactive intestinal octacosapeptide (swine)  Protein Sequence Sequence Length: 28', '96886-24-7', '1444827-29-5', 'VIP; Vasoactive Intestinal Polypeptide; invicorp; Aviptadil', 'Aviptadil (acetate)', 'Vasoactive Intestinal Peptide acetate salt (human, rat, mouse, rabbit, canine, porcine)', 'Aviptadil Acetate', 'Aviptadil (acetate)', '1444827-29-5']	3342.732921	-15.757320000000114	missing	mcebio	pluskal_mce_1D2_L11_id
NOOJLZTTWSNHOX-UWVGGRQHSA-N	NOOJLZTTWSNHOX	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(N)=O	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O	2002-44-0	['2002-44-0', 'MELANOSTATIN', 'MIF-1', 'Oxytocin C-terminal tripeptide', 'L-Prolyl-L-leucylglycinamide', 'MIF-I', '7-9-Oxytocin', 'Melanostatin I (ox)', '(S)-N-((S)-1-((2-Amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide', 'Prolylleucylglycine amide', 'MSH-release inhibiting factor I', 'C13H24N4O3', 'L-Prolyl-L-leucylglycylamide', '(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide', 'Glycinamide, L-prolyl-L-leucyl-', 'L-Proline-L-leucine-glycine-amide', 'CHEMBL317488', '3KY24B4Q62', 'Pro-Leu-Gly-NH2', '(2S)-N-(carbamoylmethyl)-4-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamide', 'Pro-Leu-Gly amide', 'UNII-3KY24B4Q62', 'Prolyl-L-leucyl-glycinamide, L-', 'EINECS 217-902-7', 'L-pro-L-leu-gly-NH2', 'MELANOSTATIN MIF-I', 'SCHEMBL362530', 'MELANOSTATIN MIF-I [MI]', 'DTXSID20173841', 'CHEBI:168693', 'NOOJLZTTWSNHOX-UWVGGRQHSA-N', 'MIF-I, (-)-', 'BBL033793', 'BDBM50060601', 'HB1874', 'MFCD00037866', 'MFCD08282654', 'STL372235', '2-Pyrrolidinecarboxamide, N-(1-((carbamoylmethyl)carbamoyl)-3-methylbutyl)-', 'AKOS015955826', 'MSH RELEASE-INHIBITING FACTOR I', '(2S)-N-(carbamoylmethyl)-4-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanamide', '(S)-N-((S)-1-(2-amino-2-oxoethylamino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide', 'NS-04720', 'PD070730', 'HY-107663', 'CS-0029128', 'NS00026500', 'EN300-302728', '6-((E)-3-Oxo-3-phenyl-propenyl)-1H-pyrimidine-2,4-dione', '(E)-6-(3-oxo-3-phenylprop-1-enyl)pyrimidine-2,4(1H,3H)-dione', '(S)-Pyrrolidine-2-carboxylic acid [(S)-1-(carbamoylmethyl-carbamoyl)-3-methyl-butyl]-amide', 'Pyrrolidine-2-carboxylic acid [1-(carbamoylmethyl-carbamoyl)-3-methyl-butyl]-amide', 'MIF I', 'A14870', 'MIF-1 (TFA)', '35240-69-8', 'HY-107663A', 'MS-26730', 'CS-0136863', 'EN300-27126451', 'L-prolyl-L-leucyl-glycinamide,trifluoroacetatesalt', '(2S)-N-(carbamoylmethyl)-4-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamide; trifluoroacetic acid', 'Pro-Leu-Gly-NH2 (TFA); Melanostatin (TFA)', '2002-44-0', 'MIF-1 (TFA)', None]	284.184841	-1.1291999999999969	both	mcebio	pluskal_mce_1D2_L12_id
SOEDEYVDCDYMMH-UHFFFAOYSA-N	SOEDEYVDCDYMMH	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2c1ccc(O)c2	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2c1ccc(O)c2	Robinetin	"['Robinetin', '490-31-3', '3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one', 'Norkanugin', '5-Hydroxyfisetin', '5-Deoxymyricetin', '4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-', ""3,3',4',5',7-Pentahydroxyflavone"", ""3,7,3',4',5'-pentahydroxyflavone"", '3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one', 'NSC 407331', 'NSC 656274', 'NSC-407331', 'KJ6DBC4U7E', ""FLAVONE, 3,3',4',5',7-PENTAHYDROXY-"", '4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)', '3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-benzopyrone', 'CHEBI:8876', 'CHEMBL170405', 'NSC656274', 'NSC-656274', 'CCRIS 7520', 'EINECS 207-709-6', 'UNII-KJ6DBC4U7E', 'BRN 0308905', ""3,7,3',4',5'-Pentahydroxuflavone"", '5-18-05-00562 (Beilstein Handbook Reference)', 'SCHEMBL217743', '3,7-Dihydroxy-2-(3,4,5-trihydroxy-phenyl)-chromen-4-one', 'DTXSID30197654', 'HY-N1347', '3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one', 'BDBM50033767', 'LMPK12111577', 'MFCD00016783', 'NSC407331', 'AKOS016009494', ""Flavone,3',4',5',7-pentahydroxy-"", 'CCG-208323', 'NCGC00163615-01', 'AS-81054', ""3,7,3'',4'',5''-Pentahydroxyflavone"", ""3,3'',4'',5'',7-pentahydroxy flavone"", 'CS-0016755', 'NS00015845', 'E87017', 'WLN: T66 BO EVJ CR CQ DQ EQ& DQ IQ', 'A871845', 'SR-05000002311', 'Bis[3,5-bis(trifluoromethyl)phenyl]-phosphine oxide', 'SR-05000002311-2', 'Q27108166', 'FT-0724738', 'Robinetin', 'Robinetin', '490-31-3']"	302.042653	-0.2326	negative	mcebio	pluskal_mce_1D2_L12_id
OZWKMVRBQXNZKK-UHFFFAOYSA-N	OZWKMVRBQXNZKK	O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12	O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12	ketorolac	['ketorolac', '74103-06-3', '5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'Ketorolaco', 'Ketorolacum', '(+-)-Ketorolac', 'Ketorolacum [Latin]', 'Ketorolaco [Spanish]', '66635-83-4', 'Ketoralac', 'Macril', 'rac-ketorolac', 'RS 37619', 'UNII-YZI5105V0L', 'Ketorolac (INN)', 'YZI5105V0L', '(+-)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'Toradol (TN)', 'CHEBI:6129', 'DTXSID8023189', 'CHEBI:76223', 'Ketorolacum (Latin)', 'MFCD00864281', 'RS37619', 'KETOROLAC [INN]', '1H-Pyrrolizine-1-carboxylic acid, 2,3-dihydro-5-benzoyl-, (+-)-', '5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'Ketorolac [INN:BAN]', 'RS-37619', 'rac-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', '(1RS)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'NCGC00185990-01', 'Toraldar', 'rac Ketorolac', '1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-', 'Ketorolac (NSAID)', '1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro', 'KETOROLAC [MI]', 'KETOROLAC [VANDF]', 'CHEMBL469', 'KETOROLAC [WHO-DD]', 'SCHEMBL14891', 'MLS006011844', 'DTXCID503189', 'GTPL6661', 'BDBM85511', 'M01AB15', 'S01BC05', 'HMS3604J05', 'HMS3884M04', 'HY-B0580', 'AC-545', 's1646', 'STL018674', 'AKOS005657203', 'AC-1121', 'CCG-204762', 'DB00465', 'KS-5175', 'SDCCGSBI-0050655.P004', 'NCGC00185990-02', 'NCGC00185990-05', 'NCGC00185990-15', 'SMR001550090', 'SY107530', 'SBI-0050655.P003', 'CAS_74103-07-4', 'DB-011403', 'AB00053682', 'NS00009482', 'C07062', 'D08104', 'EN300-170843', 'F16555', 'AB00053682-12', 'AB00053682-14', 'AB00053682_15', 'AB00053682_16', 'A934549', 'Q2014797', 'BRD-A40639672-234-05-7', 'BRD-A40639672-234-09-9', '5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylicacid', 'KETOROLAC, ketorolactromethamine, Ketorolac Tromethamine', 'Z2429420872', '5-(benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', '5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid #', '(+/-)-5-benzoyl-2,3-dihydro-1h-pyrrolizine-1-carboxylic acid', '(.+/-.)-2,3-Dihydro-5-benzoyl-1H-pyrrolizine-1-carboxylic acid', '(.+/-.)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', '5-benzoyl-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylic acid', '1H-Pyrrolizine-1-carboxylic acid, 2,3-dihydro-5-benzoyl-, (.+/-.)-', '1H-PYRROLIZINE-1-CARBOXYLIC ACID, 5-BENZOYL-2,3-DIHYDRO, (+/-)-', '5-BENZOYL-2,3-DIHYDRO-1H-PYRROLO[1,2-A]PYRROLE-1-CARBOXYLIC ACID', 'rac Ketorolac-[d4]', 'FT-0653523', 'FT-0670664', 'FT-0670665', 'FT-0670666', '74103-07-4', 'Ketorolac (tromethamine salt)', 'Ketorolac tromethamine', 'Ketorolac tris salt', 'Toradol', 'Acular', 'Ketorolac tromethamine salt', 'Ketorolac trometamol', 'Acular LS', 'Acuvail', 'Lixidol', 'Acular PF', 'SPRIX', 'Dolac', 'Tarasyn', 'Ketorolac (Toradol)', '2-amino-2-(hydroxymethyl)propane-1,3-diol 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate', 'NSC-758637', '4EVE5946BQ', 'DTXSID0045597', 'Syntex', '(+/-)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid tris salt', '2-amino-2-(hydroxymethyl)propane-1,3-diol;5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'DTXCID301476271', 'Godek', 'Acular Preservative Free', 'Ketorolac Tromethamine;Ketorolac tris salt;RS37619 tromethamine salt', 'CHEBI:6130', 'SMR000058461', 'Ketorolac tromethamine [USAN]', 'Tromethamine ketorolac', 'SR-01000075948', 'UNII-4EVE5946BQ', 'Toratex', 'Droal', 'Ketorolactrissalt', 'Tora-Dol', 'NCGC00017135-01', 'Ketorolac tromethamine [USAN:USP]', 'Acular (TN)', 'CAS-74103-07-4', 'MFCD00887595', 'BPPC', 'Spectrum_001578', 'CPD000058461', 'Prestwick0_000929', 'Prestwick1_000929', 'Prestwick2_000929', 'Prestwick3_000929', 'Spectrum2_001598', 'Spectrum3_001975', 'Spectrum4_000215', 'Spectrum5_001273', 'Ketrolac.Tromethamine Salt', 'SCHEMBL5036', 'Lopac0_000676', 'BSPBio_000838', 'BSPBio_003575', 'KBioGR_000849', 'KBioSS_002058', '(+-)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid, compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)', '2-amino-2-(hydroxymethyl)propane-1,3-diol; 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'Ketorolac tromethamine (USP)', 'MLS000069689', 'MLS001401455', 'MLS002222310', 'DivK1c_000836', 'SPECTRUM1503925', 'SPBio_001596', 'SPBio_003017', 'BPBio1_000922', 'CHEMBL1201124', 'HMS502J18', 'KBio1_000836', 'KBio2_002058', 'KBio2_004626', 'KBio2_007194', 'KBio3_002953', 'ROX-828', 'ROX-888', 'NINDS_000836', 'HMS1570J20', 'HMS1922K22', 'HMS2051P06', 'HMS2093M05', 'HMS2097J20', 'HMS2235N13', 'HMS3262G13', 'HMS3373M06', 'HMS3393P06', 'HMS3655E15', 'HMS3714J20', 'KETOROLAC TROMETAMOL [JAN]', 'Pharmakon1600-01503925', 'BCP02917', 'HY-B0138', '(+/-)-Ketorolac Tromethamine Salt', 'Tox21_110795', 'Tox21_113519', 'Tox21_500676', 'CCG-39376', 'KETOROLAC TROMETAMOL [MART.]', 'NSC758637', 's5698', 'KETOROLAC TROMETHAMINE [VANDF]', 'AKOS024386301', 'Tox21_110795_1', 'BCP9000811', 'CCG-101006', 'CS-1933', 'KETOROLAC TROMETHAMINE [USP-RS]', 'KETOROLAC TROMETHAMINE [WHO-DD]', 'LP00676', 'NC00256', 'NSC 758637', 'IDI1_000836', 'NCGC00016159-02', 'NCGC00016159-03', 'NCGC00016159-04', 'NCGC00094036-01', 'NCGC00094036-02', 'NCGC00094036-03', 'NCGC00185990-04', 'NCGC00261361-01', '1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro, (+-)-, compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)', 'AS-15193', 'Ketorolac tris salt;Ketorolac Tromethamine', 'BCP0726000301', 'Ketorolac tris salt, >=99%, crystalline', 'KETOROLAC TROMETAMOL [EP MONOGRAPH]', 'DB-055837', 'Ketorolac trometamol for peak identification', 'KETOROLAC TROMETHAMINE [ORANGE BOOK]', 'EU-0100676', 'FT-0630829', 'K0053', 'SW197293-4', 'KETOROLAC TROMETHAMINE [USP MONOGRAPH]', 'D00813', 'K 1136', 'M02042', 'OMIDRIA COMPONENT KETOROLAC TROMETHAMINE', 'A838011', 'KETOROLAC TROMETHAMINE COMPONENT OF OMIDRIA', 'SR-01000946595', 'Q-201269', 'SR-01000075948-1', 'SR-01000075948-6', 'SR-01000075948-8', 'SR-01000946595-1', 'KETOROLAC (+/-)-FORM TROMETHAMINE SALT [MI]', 'Q27107089', 'F0001-2390', 'Ketorolac Trometamol 1.0 mg/ml in Methanol (as free acid)', 'Ketorolac trometamol, European Pharmacopoeia (EP) Reference Standard', 'Ketorolac Tromethamine, United States Pharmacopeia (USP) Reference Standard', 'Ketorolac trometamol for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Ketorolac Tromethamine, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-5-BENZOYL-2,3-DIHYDRO-1H-PYRROLIZINE-1-CARBOXYLIC ACID, COMPOUND WITH 2-AMINO-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL (1:1)', '1H-PYRROLIZINE-1-1H-PYRROLIZINE-1-CARBOXYLIC ACID, 5-BENZOYL-2,3-DIHYDRO, (+/-)-, COMPOUND WITH 2-AMINO-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL (1:1)', '2-AMINO-2-(HYDROXYMETHYL)PROPANE-1,3-DIOL (1RS)-5-BENZOYL-2,3-DIHYDRO-1H-PYRROLIZINE-1-CARBOXYLATE', '5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate; 2-hydroxyethyl-bis(hydroxymethyl)ammonium;Ketorolac Tromethamine', 'Ketorolac Tromethamine; Ketorolac tris salt; RS37619 tromethamine salt', 'ketorolac', 'Ketorolac (tromethamine salt)', '74103-07-4']	255.089543	2.1268700000000003	positive	mcebio	pluskal_mce_1D2_L12_id
MXUNKHLAEDCYJL-UHFFFAOYSA-N	MXUNKHLAEDCYJL	Cc1cc(N2CC(CO)OC2=O)ccc1	Cc1cc(N2CC(CO)OC2=O)ccc1	Toloxatone	['Toloxatone', '29218-27-7', 'Humoryl', 'Perenum', '5-(Hydroxymethyl)-3-(m-tolyl)oxazolidin-2-one', 'Toloxatone [INN]', '5-(Hydroxymethyl)-3-(3-methylphenyl)-2-oxazolidinone', 'MD 69276', '5-(Hydroxymethyl)-3-m-tolyl-2-oxazolidinone', '5-Hydroxymethyl-3-(m-tolyl)-2-oxazolidinone', '5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one', 'CHEMBL18116', '5-(hydroxymethyl)-3-m-tolyloxazolidin-2-one', 'Toloxatone (INN)', '5T206015T5', 'Delalande 69276', 'Taloxotone', 'Toloxatona', 'Toloxatonum', 'Toloxatonum [INN-Latin]', 'Toloxatona [INN-Spanish]', 'EINECS 249-522-2', 'BRN 0527506', '69276 MD', 'Umoril', '2-oxazolidinone, 5-(hydroxymethyl)-3-(3-methylphenyl)-', 'UNII-5T206015T5', 'Humoryl (TN)', 'TOLOXATONE [MI]', 'TOLOXATONE [MART.]', '2-Oxazolidinone, 5-hydroxymethyl-3-(m-tolyl)-', 'TOLOXATONE [WHO-DD]', 'SCHEMBL49437', 'Toloxatone (MD 69276)', '2-Oxazolidinone,5-(hydroxymethyl)-3-(3-methylphenyl)-', 'DTXSID40865478', 'CHEBI:156575', 'BCP32681', 'BDBM50110725', 'MFCD00865391', 'AKOS016014000', 'Toloxatone, >=98% (HPLC), solid', 'DB09245', 'AS-16848', 'HY-14196', 'MD-69276', '5-Hydroxymethyl-3-m-tolyl-oxazolidin-2-one', 'CS-0002916', 'FT-0630548', 'NS00002087', 'S0160', 'D02559', 'D84133', 'EN300-6745454', 'SR-01000944934', 'J-017439', 'Q3530618', 'SR-01000944934-1', '5-(hydroxymethyl)-3-(3-methylphenyl)-oxazolidin-2-one', 'MD 69276; MD-69276; MD69276', 'Z1509617301', '(+/-)-5-(HYDROXYMETHYL)-3-M-TOLYL-2-OXAZOLIDINONE', '5-(hydroxymethyl)-3-(3-methylphenyl)-1, 3-oxazolidin-2-one', 'DB-047546', 'Toloxatone', 'Toloxatone', '29218-27-7']	207.089543	0.8772000000000002	missing	mcebio	pluskal_mce_1D2_L12_id
CHMQQIFPOIZPIJ-UHFFFAOYSA-N	CHMQQIFPOIZPIJ	O=c1cc(N2CCN(c3cc(Cl)ccc3)CC2)[nH]c(=O)n1C1CCCCC1	O=c1cc(N2CCN(c3cc(Cl)ccc3)CC2)[nH]c(=O)n1C1CCCCC1	863588-32-3	['863588-32-3', 'ML-180', 'ML180', '6-[4-(3-chlorophenyl)-1-piperazinyl]-3-cyclohexyl-1H-pyrimidine-2,4-dione', 'MLS000094380', '6-[4-(3-chlorophenyl)piperazin-1-yl]-3-cyclohexyl-1H-pyrimidine-2,4-dione', '6-[4-(3-Chlorophenyl)piperazin-1-yl]-3-cyclohexyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'MLS003153119', 'SMR000029966', '6-(4-(3-chlorophenyl)piperazin-1-yl)-3-cyclohexylpyrimidine-2,4(1H,3H)-dione', '6-[4-(3-Chlorophenyl)piperazin-1-yl]-3-cyclohexylpyrimidine- ,4(1H,3H)dione', '6-[4-(3-chlorophenyl)piperazin-1-yl]-3-cyclohexylpyrimidine-2,4(1H,3H)-dione', 'SR-01000621848', 'CHEMBL1325149', 'BDBM38962', 'CHEBI:92931', 'cid_3238389', 'HMS2179J14', 'EX-A4974', 'AKOS024596931', 'CCG-310275', 'ML-180 (SR1848)', 'AC-36583', 'AS-16640', 'HY-115613', 'SR1848, >=98% (HPLC)', 'CS-0104030', 'E75018', 'SR-01000621848-2', 'SR-01000621848-3', '6-[4-(3-chlorophenyl)piperazino]-3-cyclohexyl-uracil', 'Q27164671', 'F0693-1098', 'SR1848SR1848', 'SR1848', '863588-32-3', 'ML-180', '863588-32-3']	388.166604	4.060360000000003	both	mcebio	pluskal_mce_1D2_L12_id
GLYMPHUVMRFTFV-QLFBSQMISA-N	GLYMPHUVMRFTFV	CC1CN(C(=O)c2ccc(NC(=O)c3nnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)CC(C)N1	C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3nnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1	ensartinib	['ensartinib', '1370651-20-9', 'Ensartinib (X-396)', 'Ensartinib [INN]', 'SMA5ZS5B22', 'X396', 'C26H27Cl2FN6O3', 'Ensartinib (USAN)', 'ENSARTINIB [USAN]', '3-Pyridazinecarboxamide, 6-amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-(((3R,5S)-3,5-dimethyl-1-piperazinyl)carbonyl)phenyl)', '6-Amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)- N-(4-((3R,5S)-3,5-dimethylpiperazine- 1-carbonyl)phenyl)pyridazine-3-carboxamide', '6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide', 'Ensartinib; X-396', 'X-396(Ensartinib)', 'Ensartinib [USAN:INN]', 'UNII-SMA5ZS5B22', 'ENSARTINIB [WHO-DD]', 'CHEMBL4113131', 'SCHEMBL15131489', 'BDBM179297', 'BCP26265', 'EX-A2941', 'NSC793150', 's8230', 'AKOS040755918', 'CCG-270051', 'DB14860', 'NSC-793150', 'HY-103714', 'CS-0039831', 'C13627', 'D11346', 'US9126947, 18', 'Q27896019', '6-amino-5-((R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-((3R,5S)-3,5-dimethylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide', '6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide', '2137030-98-7', 'Ensartinib hydrochloride', 'Ensartinib dihydrochloride', 'X-396 hydrochloride', 'X-396 dihydrochloride', 'C2FR6VT1BQ', 'Ensartinib (dihydrochloride)', 'Ensartinib hydrochloride [USAN]', 'Ensartinib hydrochloride (USAN)', '3-Pyridazinecarboxamide, 6-amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-(((3R,5S)-3,5-dimethyl-1-piperazinyl)carbonyl)phenyl)-, hydrochloride (1:2)', '6-Amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)- N-(4-((3R,5S)-3,5-dimethylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide dihydrochloride', '6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;dihydrochloride', 'ENSARTINIB 2HCL', 'UNII-C2FR6VT1BQ', 'X-396 HCl', 'CHEMBL4297219', 'Ensartinib hydrochloride [WHO-DD]', 'Ensartinib (X-396) dihydrochloride', 's2934', 'BE166448', 'MS-30878', 'CS-0043455', 'D11356', 'D87168', 'ensartinib', 'Ensartinib hydrochloride', '2137030-98-7']	560.150572	3.331640000000001	positive	mcebio	pluskal_mce_1D2_L12_id
YMBXTVYHTMGZDW-UHFFFAOYSA-N	YMBXTVYHTMGZDW	CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1	CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1	Loxoprofen	['Loxoprofen', '68767-14-6', '2-(4-((2-Oxocyclopentyl)methyl)phenyl)propanoic acid', 'Loxoprofene', 'Loxoprofeno', 'Koloxo', 'Loxoprofen sodium', 'Loxoprofen [INN]', 'Loxoprofenum', 'sodium loxoprofen', '2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid', '2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid', 'Loxoprofen acid', 'MFCD00864331', 'CHEMBL19299', '3583H0GZAP', 'Loxoprofen sodium hydrate', 'alpha-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic acid', 'DTXSID1045164', 'CHEBI:76172', 'Loxoprofen (INN)', 'NCGC00015594-02', 'Loxoprofene [French]', 'Loxoprofenum [Latin]', '2-(4-((2-Oxocyclopentyl)methyl)-phenyl)propanoic acid', 'DTXCID9025164', 'Loxoprofeno [Spanish]', 'CAS-68767-14-6', 'UNII-3583H0GZAP', 'Loxoprofen, solid', 'LOXOPROFEN [MI]', 'LOXOPROFEN [WHO-DD]', 'Lopac0_000677', 'SCHEMBL24423', '(+-)-p-((2-Oxocyclopentyl)methyl)hydratropic acid', 'HMS3262G15', 'HMS3885N16', 'BCP10971', 'HY-B0578', 'Tox21_110178', 'Tox21_500677', 'BDBM50140320', 's4682', 'AKOS015906359', 'Tox21_110178_1', 'AC-8108', 'CCG-204763', 'DB09212', 'GS-3193', 'LP00677', 'SDCCGSBI-0050656.P002', 'NCGC00015594-03', 'NCGC00015594-04', 'NCGC00015594-08', 'NCGC00015594-09', 'NCGC00094037-01', 'NCGC00094037-02', 'NCGC00261362-01', 'NCGC00263577-01', 'AC-15776', 'SY113439', 'EU-0100677', 'L0244', 'NS00002488', 'CS-600; CS600; CS 600', 'D08149', 'EN300-249698', 'L 0664', '(+-)-((2-oxocyclopentyl)methyl)hydratropic acid', 'A836244', 'SR-01000075955', 'Q-201324', 'Q-300011', 'Q2759348', 'SR-01000075955-1', '2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic Acid', '2-[4-(2-Oxo-cyclopentylmethyl)-phenyl]-propionic acid', '2-[4-(2-oxocyclopentan-1-ylmethyl)phenyl]propionic acid', '(+/-)-P-((2-OXOCYCLOPENTYL)METHYL)HYDRATROPIC ACID', '2-[4-(2-Oxocyclopentan-1-ylmethyl)phenyl]-propionic Acid', '2-(4-((2-OXOCYCLOPENTAN-1-YL)METHYL)PHENYL)PROPIONIC ACID', 'Benzeneacetic acid, .alpha.-methyl-4-[(2-oxocyclopentyl)methyl]-', 'DB-055188', 'FT-0641207', '80382-23-6', 'Loxoprofen (sodium)', 'Loxoprofen sodium salt', 'Sodium 2-(4-((2-oxocyclopentyl)methyl)phenyl)propanoate', 'CS-600', 'LX-A', 'sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate', 'NDC2M7399S', 'CHEBI:76198', 'MFCD00941425', 'CHEMBL66552', 'Sodium 2-(4-(2-oxocyclopentylmethyl)phenyl)propionate dihydrate', 'alpha-Methyl-4-((2-oxocyclopentyl)methyl)benzeneacetate sodium salt dihydrate', 'sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate', 'UNII-NDC2M7399S', 'LP-X', 'C15H17NaO3', 'MLS001401445', 'SCHEMBL383675', 'Sodium 2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionate', 'HY-B0578A', 'AMY8901', 'CS-600G', 'HMS2051D12', 'HMS2233J14', 'HMS3370C11', 'HMS3393D12', 'LOXOPROFEN SODIUM [WHO-DD]', 'LOXOPROFEN SODIUM SALT [MI]', 'AKOS025392177', 'CCG-101024', 'CCG-267132', 'KS-5040', 'LOXOPROFEN SODIUM HYDRATE [JAN]', 'NC00274', 'BL164648', 'SMR000469165', 'CS-0013894', 'FT-0630879', 'L0252', 'A839900', 'Q-201325', 'Q27145804', 'Sodium2-(4-((2-oxocyclopentyl)methyl)phenyl)propanoate', '2-{4-[(2-Oxocyclopentyl)methyl]phenyl}propanoate sodium salt', '2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic Acid Sodium Salt', 'SODIUM 2-(4-((2-OXOCYCLOPENTYL)METHYL)(PHENYL)PROPIONATE', 'Benzeneacetic acid, alpha-methyl-4-((2-oxocyclopentyl)methyl)-, sodium salt, dihydrate', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-((2-OXOCYCLOPENTYL)METHYL)-, SODIUM SALT (1:1)', 'Loxoprofen', 'Loxoprofen (sodium)', '80382-23-6']	246.125594	2.676980000000001	missing	mcebio	pluskal_mce_1D2_L12_id
AOHCBEAZXHZMOR-ZDUSSCGKSA-O	AOHCBEAZXHZMOR	C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O	C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	CHEMBL5028245	['CHEMBL5028245', '[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]trimethylazanium', '487-58-1', 'Hypaphorine', 'Lenticin', 'L-Hypaphorine', 'Glyyunnanenine', 'Tryptophan betaine', '(+)-Hypaphorine', 'Lenticine', 'C14H18N2O2', 'CHEBI:5832', '(2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate', 'GJ3358U63L', '(S)-3-(1H-Indol-3-yl)-2-(trimethylammonio)propanoate', 'Hypaforin', 'UNII-GJ3358U63L', 'L-tryptophan betaine', 'HYPAPHORINE [MI]', 'HYPAPHORINE, (+)-', 'SCHEMBL1460893', 'CHEMBL2235164', 'DTXSID70964100', 'N,N,N-trimethyltryptophan betaine', 'TRYPTOPHAN, TRIMETHYLBETAINE', 'C09213', 'Q27106905', '(2S)-3-(1H-indol-3-yl)-2-(trimethylammonio)propionate', '(.ALPHA.S)-.ALPHA.-CARBOXY-N,N,N-TRIMETHYL-1H-INDOLE-3-ETHANAMINIUM INNER SALT', '1H-Indole-3-ethanaminium, alpha-carboxy-N,N,N-trimethyl-, inner salt, (S)-', '1H-INDOLE-3-ETHANAMINIUM, .ALPHA.-CARBOXY-N,N,N-TRIMETHYL-, INNER SALT, (.ALPHA.S)-', 'CHEMBL5028245', 'Hypaphorine', '487-58-1']	247.144104	1.3866699999999998	positive	mcebio	pluskal_mce_1D2_L12_id
KPKYWYZPIVAHKU-WMNQUVFJSA-N	KPKYWYZPIVAHKU	C=C(CCC(C(=O)O)C1C(O)CC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C)C(C)C	C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	465-18-9	['465-18-9', '8EC05EK77F', 'UNII-8EC05EK77F', '(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid', 'CHEMBL461276', 'SCHEMBL12830819', 'HY-N2993', 'AKOS037514957', 'MS-28980', 'CS-0023649', 'F20728', 'Q27270257', '(16.ALPHA.)-16-HYDROXY-24-METHYLENE-3-OXOLANOSTA-7,9(11)-DIEN-21-OIC ACID', '16.ALPHA.-HYDROXY-24-METHYLENE-3-OXO-5.ALPHA.-LANOSTA-7,9(11)-DIENE-30-OIC ACID', '16alpha-Hydroxy-24-methylene-3-oxo-5alpha-lanosta-7,9(11)-diene-21-oic acid', 'LANOSTA-7,9(11)-DIEN-21-OIC ACID, 16-HYDROXY-24-METHYLENE-3-OXO-, (16.ALPHA.)-', 'LANOSTA-7,9(11)-DIEN-21-OIC ACID, 16.ALPHA.-HYDROXY-24-METHYLENE-3-OXO-', '(2r)-2-[(5r,10s,13r,14r,16r,17r)-16-hydroxy-3-keto-4,4,10,13,14-pentamethyl1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid', 'Polyporenic acid C', '465-18-9', 'Polyporenic acid C', '465-18-9']	482.33961	6.744800000000008	negative	mcebio	pluskal_mce_1D2_L12_id
FLNXBVJLPJNOSI-UHFFFAOYSA-N	FLNXBVJLPJNOSI	Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1	Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1	cloperastine	['cloperastine', '3703-76-2', 'Cloperastine [INN]', '1-(2-((4-chlorophenyl)(phenyl)methoxy)ethyl)piperidine', '1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine', 'EINECS 223-042-3', 'HT-11', 'LevocloperastineIH', '69M5L7BXEK', 'Piperidine, 1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]-', 'Cloperastine (hydrochloride)', 'Cloperastine (INN)', 'NSC-758635', 'Piperidine, 1-(2-((4-chlorophenyl)phenylmethoxy)ethyl)-', '1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine', 'Cloperastina', 'Cloperastinum', 'Cloperastinum [INN-Latin]', 'Cloperastina [INN-Spanish]', 'HT 11', 'UNII-69M5L7BXEK', 'BRN 0275589', '1-(2-[(p-Chloro-.alpha.-phenylbenzyl)oxy]ethyl)piperidine', '1-(2-((P-CHLORO-.ALPHA.-PHENYLBENZYL)OXY)ETHYL)PIPERIDINE', '1-(2-((4-Chlorophenyl)phenylmethoxy)ethyl)piperidine', 'cloperastine-fendizoate', 'Piperidine, 1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]-, hydrochloride', 'Spectrum_001570', 'Prestwick0_000793', 'Prestwick1_000793', 'Prestwick2_000793', 'Prestwick3_000793', 'Spectrum2_001596', 'Spectrum3_001895', 'Spectrum4_000844', 'Spectrum5_001448', 'CLOPERASTINE [MI]', 'BSPBio_000926', 'BSPBio_003430', 'CLOPERASTINE [MART.]', 'KBioGR_001447', 'KBioSS_002050', '5-20-02-00105 (Beilstein Handbook Reference)', 'CLOPERASTINE [WHO-DD]', 'DivK1c_000840', 'SCHEMBL284715', 'SPBio_001592', 'SPBio_002865', 'BPBio1_001020', 'CHEMBL415087', '1- 2-((p-Chloro-alpha-phenylbenzyl)oxy)ethyl piperidine', '1-{2-((p-Chloro-alpha-phenylbenzyl)oxy)ethyl}piperidine', 'DTXSID7048532', 'CHEBI:94448', 'KBio1_000840', 'KBio2_002050', 'KBio2_004618', 'KBio2_007186', 'KBio3_002933', 'NINDS_000840', 'Piperidine, 1-(2-((p-chloro-alpha-phenylbenzyl)oxy)ethyl)-', 'BDBM50237287', 'STK646871', 'AKOS005577799', 'DB09002', 'NSC 758635', 'IDI1_000840', 'NCGC00178069-01', 'NCGC00178069-02', 'NCGC00178069-03', 'SBI-0051861.P002', 'AB00053681', 'VU0244436-2', 'D03557', 'AB00053681_08', 'EN300-18567806', 'Q2055825', 'BRD-A80908310-003-05-4', 'BRD-A80908310-003-08-8', '1-[2-[(4-chlorophenyl)-phenyl-methoxy]ethyl]piperidine', '1-(2-[(4-Chlorophenyl)(phenyl)methoxy]ethyl)piperidine #', 'Piperidine, 1-(2-((p-chloro-.alpha.-phenylbenzyl)oxy)ethyl)-', 'FT-0746924', '14984-68-0', 'cloperastine', 'Cloperastine (hydrochloride)', '14984-68-0']	329.154642	4.822480000000004	positive	mcebio	pluskal_mce_1D2_L12_id
ZAWXOCUFQSQDJS-VIFPVBQESA-N	ZAWXOCUFQSQDJS	CC1CC(=O)c2c(ccc3c2C(=O)c2c(C3=O)c(O)ccc2)C1	C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2c(C3=O)c(O)ccc2)C1	Ochromycinone	['Ochromycinone', '28882-53-3', '(+)-Ochromycinone', '(3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione', 'CKZ6P7I25M', 'J655.169F', 'Benz[a]anthracene-1,7,12(2H)-trione, 3,4-dihydro-8-hydroxy-3-methyl-, (3S)-', 'UNII-CKZ6P7I25M', 'Deoxytetrangomycin', '(S)-Ochromycinone', 'CHEMBL256705', 'MEGxm0_000296', 'SCHEMBL19799341', 'ACon1_001791', 'DTXSID40473279', 'CHEBI:206977', 'AKOS030254378', 'NCGC00180137-01', 'HY-121482', 'CS-0082175', 'C90290', 'J-017311', 'BRD-K92524032-001-01-3', 'Q27275510', 'BENZ(A)ANTHRACENE-1,7,12(2H)-TRIONE, 3,4-DIHYDRO-8-HYDROXY-3-METHYL-, (S)-', '(3S)-3.BETA.-METHYL-8-HYDROXY-1,2,3,4,7,12-HEXAHYDROBENZO(A)ANTHRACENE-1,7,12-TRIONE', '111540-00-2', '(Rac)-STA-21', 'Ochromycinone', 'Ochromycinone', '111540-00-2']	306.089209	2.1419300000000003	positive	mcebio	pluskal_mce_1D2_L13_id
FWLORMQUOWCQPO-UHFFFAOYSA-N	FWLORMQUOWCQPO	CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	37612-69-4	['37612-69-4', 'Dimethyloctadecylbenzylammonium', 'N,N-Dimethyl-N-octadecylbenzylammonium', 'UMO7T7E1XN', 'Benzenemethanaminium, N,N-dimethyl-N-octadecyl-', 'Octadecylbenzyldimethylammonium', 'UNII-UMO7T7E1XN', 'Benzyldimeethyloctadecylammonium', 'STEARALKONIUM ION', 'STEARALKONIUM CATION', 'benzyldimethylstearylammonium', 'dimethylstearylbenzylammonium', 'SCHEMBL234725', 'CHEMBL1180251', 'DTXSID7047013', 'NCGC00248601-01', 'N-benzyl-N,N-dimethyloctadecan-1-aminium', 'J231.895D', 'NS00005070', 'Q27291150', 'octadecyldimethylbenzylammonium', '122-19-0', 'Benzyldimethylstearylammonium (chloride)', 'Stearyldimethylbenzylammonium chloride', 'Stearalkonium chloride', 'Stedbac', 'Stebac', 'Orthosan MB', 'BENZYLDIMETHYLSTEARYLAMMONIUM CHLORIDE', 'Carsoquat sdq-25', 'Quaternol 1', 'Benzyldimethyloctadecylammonium chloride', 'Ammonyx 4', 'Ammonyx CA special', 'Carsoquat sdq-85', 'Intexsan SB-85', 'Ammonyx 490', 'Barquat SB-25', 'Intexan SB-85', 'Triton X-40', 'Ammonyx 4002', 'J Soft C 4', 'N-benzyl-N,N-dimethyloctadecan-1-aminium chloride', 'Benzyldimethyl(octadecyl)ammonium chloride', 'Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride', 'Benzylstearyldimethylammonium chloride', 'Dimethylbenzyloctadecylammonium chloride', 'Dimethyloctadecylbenzylammonium chloride', 'Octadecyldimethylbenzylammonium chloride', 'benzyl-dimethyl-octadecylazanium;chloride', 'Benzyloctadecyldimethylammonium chloride', 'Octadecylbenzyldimethylammonium chloride', 'N,N-Dimethyl-N-octadecylbenzenemethanaminium chloride', 'Dimethyl octadecyl benzyl ammonium chloride', 'Dimethyl(N-octadecylphenylmethyl)ammonium chloride', 'N-Octadecyl-N-benzyl-N,N-dimethylammonium chloride', '0OUO26BB88', 'DTXSID2025139', 'Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride (1:1)', 'NSC-20199', 'stearyldimethylbenzyl ammonium chloride', '2B', 'Algene SC 25', 'Triton CG 500', 'Alkaquat DMB-ST', '89004-38-6', 'N,N-Dimethyl-N-benzyl-N-octadecylammonium chloride', 'Varisoft SDC 85', 'Incroquat SDQ 25', 'Ammonyx 485', 'Mackernium SDC 25', 'Mackernium SDC 85', 'Maquat SC 18', '2B (onium compound)', 'Larostat HTS 905', 'BenzyldiMethylstearylaMMoniuM Chloride Hydrate', 'Cation S (surfactant)', 'Triton CG 400', 'Triton X-400', 'Arquad DM18B-90', 'Swanol CA 1485', 'Varisoft sdc', 'Nissan cation S2-100', 'CCRIS 6022', 'SDQ 25', 'SDQ 85', 'HSDB 6123', 'EINECS 204-527-9', 'NSC 20199', 'UNII-0OUO26BB88', 'Stearyl dimethyl benzyl ammonium chloride', 'AI3-09119', 'Ammonium, benzyldimethyloctadecyl-, chloride', 'Ammonyx4', 'Baraquat sb-25', 'QUATERNOL', 'Triton X 40', 'Triton X400', 'Benzyl dimethyl stearyl ammonium chloride', 'Triton X 400', 'starbld0005590', 'Stearalkonium Chloride-d7', 'JEEQUAT SDQ-85', 'CUSTOQUAT SDQ-85', 'SCHEMBL23690', 'CHEMBL118663', 'DTXCID205139', 'STEARALKONIUM CHLORIDE [II]', 'NSC20199', 'Tox21_200419', 'MFCD00011776', 'STEARALKONIUM CHLORIDE [INCI]', 'STEARALKONIUM CHLORIDE [VANDF]', 'AKOS015891184', 'octadecyldimethylbenzyl ammonium chloride', 'NCGC00257973-01', 'AS-75928', 'CAS-122-19-0', 'Octadecyldimethyl benzyl ammonium chloride', 'HY-128443', 'B1297', 'CS-0099198', 'FT-0674648', 'H11591', 'N,N-dimethyl-N-octadecylbenzylammonium chloride', 'n,n-dimethyl-n-octadecyl-n-benzylammonium chloride', 'BENZYLDIMETHYLSTEARYLAMMONIUM CHLORIDE [HSDB]', 'Q7605501', 'W-108436', 'WLN: 18K1 & 1 & 1R & Q & G', 'Benzenemethanaminium,N-dimethyl-N-octadecyl-, chloride', 'Benzyldimethyloctadecylammonium chloride 100 microg/mL in Acetonitrile', '37612-69-4', 'Benzyldimethylstearylammonium (chloride)', '122-19-0']	388.393777	8.469790000000007	positive	mcebio	pluskal_mce_1D2_L13_id
YCADIXLLWMXYKW-CMDGGOBGSA-N	YCADIXLLWMXYKW	CC1(C)CC=C(C#Cc2ccccc2)c2c1ccc(C=Cc1ccc(C(=O)O)cc1)c2	CC1(C)CC=C(C#Cc2ccccc2)c2c1ccc(/C=C/c1ccc(C(=O)O)cc1)c2	BMS 493	['BMS 493', '215030-90-3', 'BMS493', 'BMS-493', '4-[(1E)-2-[5,6-Dihydro-5,5-dimethyl-8-(2-phenylethynyl)-2-naphthalenyl]ethenyl]benzoic acid', '4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid', 'BMS-204493', 'CHEMBL472172', '4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl]benzoic acid', '4-[(1E)-2-[5,6-Dihydro-5,5-dimethyl-8-(phenylethynyl)-2-naphthalenyl]ethenyl]-benzoic acid', 'GTPL2641', 'SCHEMBL3690042', 'SCHEMBL3690047', '(E)-4-(2-(5,5-Dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl)vinyl)benzoic acid', 'CHEBI:132086', 'DTXSID801034187', 'BDBM50447840', 'AKOS024457650', '4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic Acid', 'BMS-204493?', 'NCGC00387103-01', 'MS-26920', 'BMS 493, >=98% (HPLC)', 'DB-194252', 'HY-108529', 'CS-0029097', 'G13927', 'J-014108', 'Q27075350', '(E)-4-(2-(5,5-Dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl)vinyl)benzoicacid', '4-(2-(5,5-DImethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl)vinyl)benzoic acid', '2329465-40-7', '4-((1E)-2-(1,2-dihydro-1,1-dimethyl-4-(2-phenylethynyl)naphthalen-6-yl)vinyl)benzoic acid', 'EQO', 'BMS 493', 'BMS493', '215030-90-3']	404.17763	6.343340000000007	missing	mcebio	pluskal_mce_1D2_L13_id
VLCYCQAOQCDTCN-ZCFIWIBFSA-N	VLCYCQAOQCDTCN	NCCCC(N)(C(=O)O)C(F)F	NCCC[C@](N)(C(=O)O)C(F)F	L-EFLORNITHINE	['L-EFLORNITHINE', '66640-93-5', '(S)-2,5-diamino-2-(difluoromethyl)pentanoic acid', '66640-93-5 (L-isomer)', '(-)-2-Difluoromethylornithine', '(2S)-2,5-diamino-2-(difluoromethyl)pentanoic acid', 'L-Ornithine, 2-(difluoromethyl)-', 'C780YUS9YI', '(S)-eflornithine', 'EFLORNITHINE, (S)-', 'SCHEMBL60698', 'BIDD:GT0723', 'CHEMBL222838', 'HY-B0744C', '(+)-alpha-difluoromethylornithine', 'DTXSID00880061', 'BCP13795', 'BDBM50487426', 'AKOS030607731', 'DB03856', 'CS-0083702', 'NS00099035', 'Q27094728', 'L-DFMO', 'L-a-difluoromethylornithine', 'alpha-(difluoromethyl)ornithine', 'L-RMI71782', '69955-42-6', 'L-Eflornithine (monohydrochloride)', '(S)-2,5-diamino-2-(difluoromethyl)pentanoic acid hydrochloride', 'SCHEMBL1322403', 'HY-B0744D', 'MS-23209', 'CS-0083703', '(2S)-2,5-diamino-2-(difluoromethyl)pentanoic acid;hydrochloride', 'L-DFMO (monohydrochloride); ; L-RMI71782 (monohydrochloride); L-α-difluoromethylornithine (monohydrochloride)', 'L-EFLORNITHINE', 'L-Eflornithine (monohydrochloride)', '69955-42-6']	182.086684	-0.2274999999999994	both	mcebio	pluskal_mce_1D2_L13_id
JCDZXDWMCKMXFF-MMLVVLEOSA-N	JCDZXDWMCKMXFF	C=C1C(=O)OC2CC(C)C3CCC(=O)C3(C)C(OC(C)=O)C12	C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	Ergolide	['Ergolide', '54999-07-4', 'Dihydrobigelovin', '[(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate', 'CHEBI:69340', '(3ar,4s,4ar,7as,8r,9as)-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate', 'CHEMBL515974', 'DTXSID80970353', 'HY-N6893', 'AKOS040740783', 'MS-24435', 'CS-0100503', 'F82434', 'Q27137681', '4a,8-Dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate', '(3aR)-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)-4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-azuleno(6,5-b)furan-2,5-dione', 'Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)', 'Ergolide', 'Ergolide', '54999-07-4']	306.146724	2.0411	missing	mcebio	pluskal_mce_1D2_L13_id
NENFGFHRYIOMTM-UHFFFAOYSA-N	NENFGFHRYIOMTM	CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21	CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21	WYC-210	['WYC-210', '2131803-93-3', '2-((4,4-Dimethyl-1-oxidothiochroman-6-yl)ethynyl)pyrimidine-5-carboxylic acid', 'CC1(C)CCS(=O)c2ccc(cc12)C#Cc1ncc(cn1)C(O)=O', '2-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid', 'SCHEMBL19342962', 'AKOS040759444', 'MS-25198', 'HY-136554', 'CS-0131148', 'F77479', '2-[2-(4,4-dimethyl-1-oxo-2,3-dihydro-1??-benzothiopyran-6-yl)ethynyl]pyrimidine-5-carboxylic acid', 'WYC-210', 'WYC-210', '2131803-93-3']	340.088163	2.03665	both	mcebio	pluskal_mce_1D2_L13_id
CXEGAUYXQAKHKJ-PPHFJQMLSA-N	CXEGAUYXQAKHKJ	CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2	CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	155569-91-8	['155569-91-8', 'Emamectin (Benzoate)', 'HY-B0837', 'CS-5167', 'MK-244', '155569-91-8', 'Emamectin (Benzoate)', '155569-91-8']	885.523841	5.604500000000008	both	mcebio	pluskal_mce_1D2_L13_id
MJJALKDDGIKVBE-UHFFFAOYSA-N	MJJALKDDGIKVBE	CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1	ebastine	"['ebastine', '90729-43-4', 'Kestine', 'Ebastel', 'Ebastin', 'Bactil', 'Kestin', 'LAS W-090', 'RP 64305', 'RP64305', 'LAS-W-090', '1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one', 'LAS-W 090;RP64305', '4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one', '4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-(tert-butyl)phenyl)butan-1-one', 'RP-64305', 'CHEMBL305660', 'TQD7Q784P1', 'DTXSID6046472', 'MFCD00865661', '1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-1-butanone', 'NCGC00164603-01', 'Evastel', '1-(4-(1,1-Dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-1-butanone', 'Ebastinum [Latin]', 'Ebastina [Spanish]', 'DTXCID4026472', 'Ebastina', 'Ebastinum', 'Estivan', 'Bastel', 'CAS-90729-43-4', 'UNII-TQD7Q784P1', 'Ebastine [USAN:INN:BAN]', '4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one', '4-[4-(Benzhydryloxy)piperidin-1-yl]-1-(4-tert-butylphenyl)butan-1-one', '4-Diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine', 'LAS-W 090', 'No-Sedat', 'Kestine (TN)', ""4'-tert-Butyl-4-(4-(diphenylmethoxy)piperidino)butyrophenone"", 'EBASTINE [USAN]', 'EBASTINE [INN]', 'EBASTINE [JAN]', 'EBASTINE [MI]', '4-(4-benzhydryloxy-1-piperidyl)-1-(4-tert-butylphenyl)butan-1-one', 'EBASTINE [MART.]', 'EBASTINE [WHO-DD]', 'SCHEMBL18467', 'EBASTINE [EP IMPURITY]', 'Ebastine (JP17/USAN/INN)', 'EBASTINE [EP MONOGRAPH]', 'BDBM22873', 'CHEBI:31528', 'MJJALKDDGIKVBE-UHFFFAOYSA-N', 'HMS3261I03', 'HMS3887C19', 'BCP08300', 'HY-B0674', 'Tox21_112225', 'Tox21_500361', 'Ebastine, >=98% (HPLC), solid', 's4262', 'AKOS005557491', 'Tox21_112225_1', 'CCG-221665', 'DB11742', 'KS-1349', 'LP00361', 'SDCCGSBI-0633701.P001', '1-Butanone, 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-', 'NCGC00164603-02', 'NCGC00164603-04', 'NCGC00164603-05', 'NCGC00164603-11', 'NCGC00261046-01', 'AC-15213', 'AC-30629', 'BE164400', 'E0925', 'FT-0630975', 'NS00002898', 'W-090', 'C77079', 'D01478', 'AB01325291-02', 'EN300-7370483', 'A843625', 'SR-01000883997', 'Q-201053', 'Q2327739', 'SR-01000883997-1', '4-diphenylmethoxy-1[3-(4-tert-butylbenzoyl)propyl]-piperidine', 'Ebastine, United States Pharmacopeia (USP) Reference Standard', 'BBL029069', 'STK624411', 'DB-057220', 'A14946', 'LAS-W 090; RP64305', 'ebastine', 'Ebastine', '90729-43-4']"	469.298079	6.998760000000008	positive	mcebio	pluskal_mce_1D2_L13_id
ZCVMWBYGMWKGHF-UHFFFAOYSA-N	ZCVMWBYGMWKGHF	CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1	CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1	ketotifen	['ketotifen', '34580-13-7', 'Ketotifene', 'Ketotifeno', 'Ketotifenum', 'Zaditor', 'Ketotifene [INN-French]', 'Ketotifenum [INN-Latin]', 'Ketotifeno [INN-Spanish]', 'HC 20-511', 'HSDB 7283', 'EINECS 252-099-7', 'Ketotifen (INN)', 'BRN 3983897', '4,9-Dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo(4,5)cyclohepta(1,2-b)thiophen-10-one', 'UNII-X49220T18G', 'HC 20511 fumarate', 'CHEMBL534', 'X49220T18G', '4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one', 'DTXCID203190', '2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one', 'Ketotiphen', 'Ketotiphene', 'DTXSID7023190', 'CHEBI:92511', '10H-Benzo(4,5)cyclohepta(1,2-b)thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-', '10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-', 'NCGC00015580-08', 'HC-20511', 'KETOTIFEN [INN]', 'Ketotifene (INN-French)', 'Ketotifenum (INN-Latin)', 'Ketotifen [INN:BAN]', 'Ketotifeno (INN-Spanish)', '4,9-dihydro-4-(1-methyl-4-piperidinylidene)-10h-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one', 'Ketotifene fumarate', 'Ketotifin', 'MLS002222254', '116655-76-6', 'Alaway (TN)', 'CAS-34580-13-7', 'SMR001307257', '10-(1-methyl-4-piperidinylidene)-5H-benzo(1,2)cyclohepta(3,4-b)thiophen-4-one', '10-(1-methyl-4-piperidinylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one', '(R)-Ketotifen', '4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo(4,5)cyclohepta(1,2-b)thiophen-10-one', '(-)-Ketotifen', '4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo(4,5)-cyclohepta(1,2-b)thiophen-10-one', 'Spectrum_000426', 'Tocris-0784', 'KETOTIFEN [MI]', 'KETOTIFEN [HSDB]', 'Prestwick0_000371', 'Prestwick1_000371', 'Prestwick2_000371', 'Prestwick3_000371', 'Spectrum2_001198', 'Spectrum3_001382', 'Spectrum4_000805', 'Spectrum5_001395', 'KETOTIFEN [VANDF]', 'Lopac-K-2628', '4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one', 'KETOTIFEN [WHO-DD]', 'SCHEMBL4436', '10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one', '4-(1-Methyl-4-piperidylidene)-9-hydrobenzo[a]thiopheno[3,2-d][7]annulen-10-one', 'Lopac0_000706', 'Oprea1_335550', 'Oprea1_553550', 'BSPBio_000521', 'BSPBio_002964', 'KBioGR_001289', 'KBioSS_000906', 'BIDD:GT0509', 'DivK1c_000111', 'SPBio_001275', 'SPBio_002442', 'BPBio1_000575', 'GTPL7206', 'BDBM94597', 'cid_5282408', 'KBio1_000111', 'KBio2_000906', 'KBio2_003474', 'KBio2_006042', 'KBio3_002184', 'R06AX17', 'S01GX08', 'cid_45479747', 'NINDS_000111', 'DTXSID701019837', 'GLXC-25233', 'HMS2090F16', 'US9138431, KETOTIFEN', 'US9333199, KETOTIFEN', 'HY-B0157', 'Tox21_110176', 'BDBM50002087', 'AKOS000541268', 'Tox21_110176_1', 'CCG-204791', 'DB00920', 'SDCCGSBI-0050684.P005', 'IDI1_000111', 'NCGC00015580-01', 'NCGC00015580-02', 'NCGC00015580-03', 'NCGC00015580-04', 'NCGC00015580-05', 'NCGC00015580-06', 'NCGC00015580-07', 'NCGC00015580-09', 'NCGC00015580-10', 'NCGC00015580-11', 'NCGC00015580-13', 'NCGC00015580-23', 'NCGC00022572-02', 'NCGC00022572-04', 'NCGC00022572-05', '10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (2E)-2-butenedioate (1:1)', 'AC-15945', 'SBI-0050684.P004', 'CAS-34580-14-8', 'AB00053575', 'CS-0013637', 'NS00009685', 'D08105', 'F97963', 'AB00053575-21', 'AB00053575_22', 'AB00053575_23', 'A918910', 'EN300-18530986', 'L000753', 'SR-01000000175', 'Q2458673', 'SR-01000000175-7', 'BRD-K28936863-051-05-8', 'BRD-K28936863-051-18-1', '4,9-dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo', 'KETOTIFEN HYDROGEN FUMARATE IMPURITY E [EP IMPURITY]', '10-(1-methyl-4-piperidylidene)-5H-benzo[[?]:[?]]cyclohepta[[?]]thiophen-4-one', '10-(1-methyl-4-piperidylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one;maleate', '4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one', '4-(1-methyl-4-piperidylidene)-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-10(9H)-one', '4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one(Ketotifen)', '(Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one', '(Z)-but-2-enedioate;10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one', '2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0,3,7]tetradeca-1(10),3(7),4,11,13-pentaen-8-one', '2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one', '4,9-DIHYDRO-4-(1-METHYL-4-PIPERIDINYLIDENE)-10H-BENZO(4,5)CYCLOHEPTA(1,2-B)-THIOPEN-10-ONE', '4-(1-Methyl-4-piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one #', '4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one(Ketotifen hydrogen malate)', '10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[2,4-b]thiophen-4-one', 'STK048448', '34580-14-8', 'Ketotifen (fumarate)', 'KETOTIFEN FUMARATE', 'Zaditen', 'Ketotifen hydrogen fumarate', 'Alaway', 'HC 20,511 fumarate', 'Ketotifen fumarate salt', 'Ketotifen fumarate (Zaditor)', 'HC-20511 fumarate', 'Ketotifen (as fumarate)', 'HBD503WORO', 'NSC-757415', 'MLS000069701', 'SMR000058462', '10H-Benzo(4,5)cyclohepta(1,2-b)thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (E)-2-butenedioate (1:1)', '4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo(4,5)cyclohepta(1,2-b)thiophen-10-one fumarate (1:1)', '4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one fumarate', '34580-14-8 (fumarate); 34580-13-7 (free base)', '(2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one', 'Ketotifen fumarate [USAN:JAN]', 'SR-01000075951', 'EINECS 252-100-0', 'UNII-HBD503WORO', 'Ketotifen fumerate', 'Ketotifene fumarato', '(E)-but-2-enedioic acid;10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[2,4-b]thiophen-4-one', '4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one fumarate (1:1)', 'Prestwick_743', 'Zaditen (TN)', 'MFCD00079394', 'Fumarato de Cetotifeno', 'KETOTIFENFUMARATE', 'Opera_ID_1952', 'SCHEMBL8809', 'SCHEMBL8810', 'CHEMBL1633', 'MLS000758236', 'MLS001148200', 'MLS001401421', 'SPECTRUM1500668', 'KETOTIFEN FUMARATE [MI]', 'KETOTIFEN FUMARATE [JAN]', 'HMS500F13', 'HY-B0157A', 'DTXSID30892970', 'KETOTIFEN FUMARATE [USAN]', 'Ketotifen fumarate (JP17/USAN)', 'REGID_for_CID_5282408', 'HMS1569K03', 'HMS1921A12', 'HMS2052O11', 'HMS2092G16', 'HMS2096K03', 'HMS2232K10', 'HMS2233C06', 'HMS3262M13', 'HMS3266D20', 'HMS3411J21', 'HMS3675J21', 'HMS3713K03', 'HMS3884G20', 'KETOTIFEN FUMARATE [VANDF]', 'Pharmakon1600-01500668', 'KETOTIFEN FUMARATE [MART.]', 'BCP23414', 'KETOTIFEN FUMARATE [WHO-DD]', 'Tox21_500706', 'CCG-40319', 'NSC757415', 's2024', 'AKOS008901371', 'AC-7589', 'BCP9000812', 'CCG-101110', 'CS-1988', 'KS-1206', 'LP00706', 'NC00360', 'NSC 757415', 'KETOTIFEN FUMARATE [ORANGE BOOK]', 'NCGC00094057-01', 'NCGC00094057-02', 'NCGC00094057-03', 'NCGC00094057-04', 'NCGC00094057-05', 'NCGC00261391-01', '4,9-Dihydro-4-(1-methylpiperidin-4-ylidene)-10H-benzo(4,5)cyclohepta(1,2-b)thiophene-10-one fumarate', 'SMR000653460', 'BCP0726000236', 'EU-0100706', 'K0048', 'SW196887-4', 'C74779', 'D01332', 'K 2628', 'KETOTIFEN HYDROGEN FUMARATE [EP MONOGRAPH]', 'J-019659', 'SR-01000075951-1', 'SR-01000075951-3', 'SR-01000075951-4', 'SR-01000075951-6', 'Q27279844', 'Ketotifen Hydrogen Fumarate 1.0 mg/ml in Methanol (as free base)', 'Ketotifen hydrogen fumarate, European Pharmacopoeia (EP) Reference Standard', 'Ketotifen for peak identification, European Pharmacopoeia (EP) Reference Standard', '(E)-but-2-enedioic acid,10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one', '(E)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one', '4,9-Dihydro-4-(1-methyl-4-piperidinylidene-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one fumarate', '4-(1-Methylpiperidin-4-ylidene)-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-10(9H)-one fumarate', 'ketotifen', 'Ketotifen (fumarate)', '34580-14-8']	309.118735	3.795560000000002	positive	mcebio	pluskal_mce_1D2_L13_id
HEBKCHPVOIAQTA-NGQZWQHPSA-N	HEBKCHPVOIAQTA	OCC(O)C(O)C(O)CO	OC[C@@H](O)C(O)[C@@H](O)CO	xylitol	['xylitol', 'ribitol', 'adonitol', '488-81-3', '87-99-0', 'Xylite', 'D-Xylitol', 'Adonite', 'Adonit', 'D-ribitol', 'Xyliton', 'Eutrit', 'Klinit', 'Xylite (sugar)', 'Kannit', 'Xylit', 'Newtol', '1,2,3,4,5-pentanepentol', 'Pentitol', '(2R,3s,4S)-pentane-1,2,3,4,5-pentol', 'Fluorette', 'Xylisorb', 'Kylit', 'meso-ribitol', 'xylo-Pentitol', 'L-ribitol', '(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol', 'Xylitab 300', 'meso-xylitol', 'L-xylitol', 'D-Adonitol', 'Xylitol, d-', 'Xylitol cm 90', 'Ribitol (Adonitol)', 'CHEBI:15963', 'CHEBI:17151', '(2S,4R)-pentane-1,2,3,4,5-pentol', '1,2,3,4,5-Pentahydroxypentane', '2,3-DihydroAcrivastine', '(2R,3r,4S)-pentane-1,2,3,4,5-pentol', 'xylo-Pentane-1,2,3,4,5-pentol', '2,3-Dihydro Acrivastine', 'C-xylidex cr 16055', '16277-71-7', '87849-01-2', '353ZQ9TVDA', 'VCQ006KQ1E', 'INS NO.967', 'Xylooligosaccharide', 'INS-967', 'MFCD00064291', 'MFCD00064292', 'NSC-25283', 'E-967', '4-01-00-02832 (Beilstein Handbook Reference)', 'Adonitol;Adonite', 'EINECS 201-788-0', 'NSC 25283', 'UNII-353ZQ9TVDA', 'UNII-VCQ006KQ1E', 'DTXSID7042514', 'BRN 1720523', 'Adonito', 'Xylitol [INN:BAN:JAN:NF]', 'NSC-16868', 'DL-Arabinit', 'Xylitol C', 'HSDB 7967', 'Xylitab DC', '(2R,3S,4S)-Pentane-1,2,3,4,5-pentaol', 'Wood sugar alcohol', 'RB0', 'Xylitol, Meso-xylitol, C-Xylidex CR 16055, DL-Xylitol, Eutrit, Fluorette, Klinit, Kylit, NSC 25283, Wood sugar alcohol, X 0018, Xylisorb, Xylisorb 300, Xylisorb 700, Xylit, Xylit XC, Xylitab 100, Xylitab 300, Xylitab DC, Xylite, Xylite (sugar), Xylitol C, Xylitol CM 90, Xylitol P, Xyliton, meso-Xylitol, xylo-Pentitol', 'Xylitol,(S)', 'EINECS 207-685-7', 'Adonitol (7CI)', 'Xylisorb 300', 'Xylisorb 700', 'NSC 16868', 'Xylitab 100', 'RIBO-PENTITOL', 'BRN 1720524', 'D-ribitol (incorrect)', 'L-ribitol (incorrect)', 'Adonitol, >=99%', 'E967', '(2R,4S)-pentane-1,2,3,4,5-pentol', 'XYLITOL [VANDF]', 'XYLITOL [INCI]', 'Xylitol, >=99%', 'ADONITOL [MI]', 'XYLITOL [FCC]', 'XYLITOL [JAN]', 'XYLITOL [II]', 'XYLITOL [MI]', 'XYLITOL [MART.]', 'XYLITOL [USP-RS]', 'XYLITOL [WHO-DD]', 'bmse000062', 'bmse000129', 'bmse000886', 'Epitope ID:114702', 'Epitope ID:114703', 'EC 201-788-0', 'SCHEMBL4250', 'Xylitol, analytical standard', 'SCHEMBL15318', 'MLS002695898', 'CHEMBL96783', 'Ribitol (6CI,8CI,9CI)', 'XYLITOL [EP IMPURITY]', 'XYLITOL [EP MONOGRAPH]', 'QSPL 191', 'SCHEMBL1924966', 'CHEMBL1865120', 'CHEMBL3137744', 'DTXCID5022514', 'HEBKCHPVOIAQTA-NGQZWQHPSA-N', 'HEBKCHPVOIAQTA-SCDXWVJYSA-N', 'DTXSID601032335', 'HY-N0538', 'Tox21_201056', 's2612', 's4546', 'AKOS015903403', 'AKOS015915193', 'CCG-214167', 'CCG-266218', 'CS-6043', 'DB01904', 'DB11195', 'DB14704', 'CAS-87-99-0', 'NCGC00165982-01', 'NCGC00165982-02', 'NCGC00258609-01', 'NCGC00390798-01', 'Adonitol, BioXtra, >=99.0% (HPLC)', 'AS-55964', 'DS-11416', 'SMR001562099', 'HY-100582', 'Xylitol, Vetec(TM) reagent grade, >=99%', 'A0171', 'NS00074292', 'NS00098970', 'SW220290-1', 'X0018', 'A-3000', 'Adonitol, BioReagent, suitable for cell culture', 'C00379', 'C00474', 'X-7000', 'EN300-7377714', 'EN300-7424092', 'WURCS=2.0/1,1,0/[h212h]/1/', 'WURCS=2.0/1,1,0/[h222h]/1/', 'A842433', 'Q212093', 'Q416534', 'Xylitol, European Pharmacopoeia (EP) Reference Standard', 'Z1255486336', '5DCF4F57-E023-469A-B4F3-91E8349A6705', 'Xylitol, United States Pharmacopeia (USP) Reference Standard', '6684F574-C267-40CB-8828-12F2550E58D0', 'Xylitol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Xylite 1000 microg/mL in Acetonitrile:Water', 'xylitol', 'Xylitol', '87-99-0']	152.068473	-2.9463000000000004	negative	mcebio	pluskal_mce_1D2_L13_id
GWTUHAXUUFROTF-AVXJPILUSA-N	GWTUHAXUUFROTF	O=C(C=Cc1cc(O)c(O)cc1)OC1(C(=O)O)CC(O)C(O)C(O)C1	O=C(/C=C/c1cc(O)c(O)cc1)OC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1	1-Caffeoylquinic acid	['1-Caffeoylquinic acid', '1241-87-8', '1-O-caffeoylquinic acid', 'trans-1-o-Caffeoylquinic acid', '928005-87-2', '1-Cqa', '8WO78APH4R', 'NPLC-0528', 'Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-', '(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid', 'Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate)', 'Cyclohexanecarboxylic acid, 1-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-', 'Quinic acid, 1-caffeoyl-', 'UNII-8WO78APH4R', 'Quinic acid, 1-caffeoyl-, E-', 'SCHEMBL18180785', 'ACon1_000282', '1-O-(trans-caffeoyl)quinic acid', 'CHEBI:136555', 'DTXSID001308334', 'HY-N0460', 'AKOS025402172', 'AKOS040760125', 'AC-6023', 'NCGC00180712-01', 'MS-25508', 'PD125742', 'CS-0008987', '2848CBC5-0661-43ED-9EB3-3CDD3AB3BCCD', 'Q27271129', '797FE6FE-1329-4C90-9B0E-B583676AD409', '(1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid', 'CYCLOHEXANECARBOXYLIC ACID, 1-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-', 'Cyclohexanecarboxylic acid, 1-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-', 'CYCLOHEXANECARBOXYLIC ACID, 1-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-', 'NCGC00180712-02!(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid', '1-Caffeoyl quinic acid', '1-Caffeoylquinic acid', '1-Caffeoylquinic acid', '1241-87-8']	354.095082	-1.6254300000000002	negative	mcebio	pluskal_mce_1D2_L14_id
JTZZSQYMACOLNN-VDWJNHBNSA-N	JTZZSQYMACOLNN	COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C	SIMEPREVIR	"['SIMEPREVIR', '923604-59-5', 'TMC-435', 'TMC 435', 'TMC435', 'TMC 435350', 'TMC-435350', 'TMC435350', 'Olysio', 'Simeprevir sodium', 'CHEMBL501849', '(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide', '(2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide', '(2R,3aR,11aS,12aR,14aR,Z)-N-(Cyclopropylsulfonyl)-2-((2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl)oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide', 'Simeprevir [USAN]', 'SIMEPREVIR SODIUM [JAN]', 'HCV-PI', 'SIMEPREVIR [MI]', 'SIMEPREVIR [INN]', 'SIMEPREVIR [JAN]', 'SIMEPREVIR [VANDF]', 'SIMEPREVIR [WHO-DD]', 'SCHEMBL826061', 'GTPL7367', 'DTXSID20919221', 'CHEBI:134743', 'N-cyclopropylsulfonyl-[[2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-methyl-dioxo-[?]carboxamide', 'BDBM50336504', 's5015', 'AKOS025401966', 'CCG-270435', 'AC-27651', 'AS-56205', 'TMC-00435350', 'TMC-435, TMC-435350', 'US8741926, 47', 'US8754106, 47', 'Q7517689', '(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide', '(2R,3aR,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-(2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide', '(2R,3aR,11aS,12aR,14aR,Z)-N-(cyclopropylsulfonyl)-2-((2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl)oxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide', '(2R,3aR,11aS,12aR,14aR,Z)-N-(cyclopropylsulfonyl)-2-(2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide', ""N-[17-[2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methylquinolin-4-yloxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo [13.3.0.0''4,6]octadec-7-ene-4-carbonyl](cyclopropyl)sulfonamide"", '1217263-04-1', '(2R,3aR,10Z,12S,13R,15aR)-N-(Cyclopropylsulfonyl)-2-[[2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-5-methyl-4,15-dioxo-2,3,3a,4,5,6,7,8,9,12,13,14,15,15a-tetradecahydro-12,13-methano-5,14-diaza-1H-cyclopentacyclotetradecene-13-carboxamide', 'SIMEPREVIR', 'Simeprevir', '923604-59-5']"	749.291691	3.4114400000000025	both	mcebio	pluskal_mce_1D2_L14_id
NEMWYOKGHGSVSC-MSSYMPDSSA-N	NEMWYOKGHGSVSC	CC1CCC2C(C)C3CCC4C(CC5C4CC(O)C4CC(O)CCC45C)C3CN2C1	C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1	Hupehenine	['Hupehenine', '98243-57-3', 'Delavine', '(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol', 'CHEBI:229097', 'HMS3887G07', 'HY-N0413', 'MFCD07781416', 's9475', 'AKOS030573536', 'AC-34288', 'AS-56266', 'CS-0008943', 'NS00094272', 'Q-100911', '(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-TRIMETHYL-4-AZAHEXACYCLO[12.11.0.0(2),(1)(1).0?,?.0(1)?,(2)?.0(1)?,(2)(3)]PENTACOSANE-17,20-DIOL', 'Hupehenine', 'Hupehenine', '98243-57-3']	415.34503	4.563200000000005	positive	mcebio	pluskal_mce_1D2_L14_id
RLLPVAHGXHCWKJ-UHFFFAOYSA-N	RLLPVAHGXHCWKJ	CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cc(Oc2ccccc2)ccc1	CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cc(Oc2ccccc2)ccc1	Permethrin	"['Permethrin', '52645-53-1', 'Transpermethrin', 'Ambush', 'Pounce', 'Permethrine', 'Permethrinum', 'Acticin', 'Corsair', 'Dragnet', 'Ectiban', 'Imperator', 'Kestrel', 'Lyclear', 'Outflank', 'Perigen', 'Permasect', 'Permetrina', 'Perthrine', 'Quamlin', 'Stomoxi', 'Stomoxin', 'Coopex', 'Cosair', 'Dragon', 'Eksmin', 'Picket', 'Pramex', 'Exmin', 'Expar', 'Kafil', 'Kavil', 'Ridect pour-on', 'Insorbcid MP', 'Perigen W', 'Permethrin,racemic', 'Mitin BC', 'Permanone 80', 'Elimite', '(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate', 'Caswell No. 652BB', '52341-32-9', 'Activyl tick plus', '1RS,cis-Permethrin', 'Permit', 'UNII-509F88P9SZ', 'CCRIS 2001', 'ICI-PP 557', 'SBP 15131TEC', 'Transpermethrin [ISO]', 'Permethrinum [Latin]', 'DTXSID8022292', 'CHEBI:34911', 'HSDB 6790', 'EINECS 258-067-9', 'FMC 41655', 'Permethrine [ISO-French]', 'EPA Pesticide Chemical Code 109701', 'NSC-760105', 'JF 7065', 'BRN 2063148', 'TRANS-PERMETHRIN', 'Ambushfog', 'Kaleait', 'Stomozan', 'WL 43479', '(+-)-cis-Permethrin', 'Anomethrin N', 'DTXCID102292', 'trans-Permethrin D6 (dimethyl D6)', '509F88P9SZ', '1RS cis-Permethrin', '3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester', 'NRDC-143', 'Permethrinum (Latin)', 'NSC 760105', 'NCGC00159390-02', '1RS-trans-Permethrin', 'Kudos', 'Permethrine (ISO-French)', '3-Phenoxybenzyl 2,2-dimethyl-3-(2,2-dichlorovinyl)cyclopropanecarboxylate', 'trans-(+-)-Permethrin', '3-Phenoxybenzyl (1RS)-cis-trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '3-Phenoxybenzyl (1RS,3RS;1RS,3SR)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', 'm-Phenoxybenzyl (+1)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '3-(Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '93389-07-2', 'Cyclopropanecarboxylicacid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester,(1R,3S)-rel-', 'Permethrin (ANSI:BSI:ISO)', 'Permethrin [ANSI:BSI:ISO]', '82523-59-9', 'S-3151', 'Chinetrin', 'Ecsumin', 'Efmethrin', 'Indothrin', 'NRDC 146', 'NRDC 148', 'Exsmin', 'Ipitox', 'SBP-1513', '(+-)-trans-Permethrin', 'Permethrine,c&t', '(+-)-cis-Fmc 33297', 'Diffusil H', 'Stomoxin P', 'Outflank-stockade', 'Dragnet FT', 'Picket G', '[3-(phenyloxy)phenyl]methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', 'Permasect-25EC', 'FMC 35171', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-,(3-phenoxyphenyl)methyl ester, (1R,3R)-rel-', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-,(3-phenoxyphenyl)methyl ester, (1R,3S)-rel-', 'Cyclopropanecarboxylic acid, 3-(2,2-dichlorovinyl)-2,2-dimethyl-, 3-phenoxybenzyl ester, (+-)-, (cis,trans)-', 'SMR000778043', 'Kestrel (pesticide)', 'LE 79-519', 'Antiborer 3768', 'CAS-52645-53-1', 'Bematin 987', 'NRDC 143', 'Permetrin (Hungarian)', 'Permitrene (Hungarian)', 'Permetrina [Portuguese]', 'FMC 33297', 'NIA 33297', 'PP 557', 'Hemoglobin atlanta-coventry', 'BRN 4153590', 'Permethrn', 'SBP-1513TEC', 'Permethrin [USAN:INN:BAN]', 'Lice Treatment', 'AI3-29296', 'MP79', 'm-Phenoxybenzyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', 'BW-21-Z', '(m-Phenoxybenzyl)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', 'S 3151', 'Cyclopropanecarboxylic acid, 3-(2,2-dichlorovinyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester, (1R-trans)-', 'OMS 1821', 'Hb Atlanta-coventry', 'Elimite (TN)', 'Hb At-Co', 'Permethrin 5% w/w', 'Leader Lice Treatment', '52341-33-0', 'Sunmark Lice Treatment', 'Airline Pesticide Detox', 'OUTFLANK STOCKADE', 'AI3-29158', 'Permethrin (USAN/INN)', 'PERMETHRIN (IARC)', 'Permethrin Cream 5% w/w', 'cispermethrin (cis isomer)', 'Health Mart Lice Treatment', 'PERMETHRIN (MART.)', 'Nix Complete Lice Treatment', '3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester', 'biopermethrin (trans isomer)', 'CHEMBL1525', 'SCHEMBL26543', 'Airline Pesticide Detox6030', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester, cis-(+-)-', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester, trans-(+-)-', 'MLS001332525', 'MLS001332526', 'Nix Lice Killing Creme Rinse', 'Permethrin cis/trans ~ 1:1', 'Permethrin, analytical standard', 'NDRC 143', 'SCHEMBL15218274', 'Topcare lice killing creme rinse', 'BW 21-Z', 'P03AC04', 'HMS2232L22', 'HMS3264N07', 'HMS3369D10', 'Pharmakon1600-01504932', 'Cyclopropanecarboxylic acid, 3-(2,2-dichlorovinyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester, (1R-cis)-', 'good sense lice killing creme rinse', 'HY-B0887', 'SBP 1513', 'Tox21_111627', 'Tox21_201586', 'Tox21_300691', 'MFCD00041809', 'NSC760105', 's6461', 'COMPONENT OF ACTIVYL TICK PLUS', 'Good Neighbor Pharmacy Lice Treatment', 'VECTRA 3D COMPONENT PERMETHRIN', 'AKOS005746953', 'CCG-213703', 'DB04930', 'KS-5079', 'Permethrin 1000 microg/mL in Acetone', '(+-)-3-Phenoxybenzyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '(3-Phenoxyphenyl)methyl 3-(2,2-dichlorethenyl)-2,2-dimethylcyclopropanecarboxylate', '3-Phenoxybenzyl(+-)-cis, trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane-1-carboxylate', 'm-Phenoxybenzyl (+-)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', 'PERMETHRIN (EMA EPAR VETERINARY)', 'Permethrin 10 microg/mL in Cyclohexane', 'USEPA/OPP Pesticide Code: 109701', 'NCGC00159390-00', 'NCGC00159390-04', 'NCGC00159390-05', 'NCGC00159390-06', 'NCGC00159390-07', 'NCGC00159390-08', 'NCGC00159390-09', 'NCGC00159390-10', 'NCGC00159390-11', 'NCGC00159390-12', 'NCGC00159390-13', 'NCGC00159390-14', 'NCGC00254599-01', 'NCGC00259135-01', 'Permethrin 100 microg/mL in Cyclohexane', 'PERMETHRIN COMPONENT OF VECTRA 3D', '3-Phenoxybenzyl-(+-)-cis,trans-2,2-dichlorovinyl-2,2-dimethyl-cyclopropylcarboxylic acid, ester', 'Permethrin (isomers), analytical standard', 'Total Permethrin 100 microg/mL in Acetone', 'ACTIVYL TICK PLUS COMPONENT PERMETHRIN', 'NS00000502', 'Permethrin, PESTANAL(R), analytical standard', 'D05443', 'G60893', 'Nix Complete Maximum Strength Lice Elimination', 'Nix FAMILY PACK Lice Killing Creme Rinse Kit', 'AB00918441_05', 'Permethrin is known as a pyrethroid insecticide.', 'EN300-19628849', 'MIXTURE OF CIS AND TRANS PERMETHRIN ISOMERS', 'Q411635', 'J-523915', 'Permethrin (25:75), EuropePharmacopoeia (EP) Reference Standard', '(1RS,3SR)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclo-propanecarboxylate', '3-phenoxybenzyl 2-(2,2-dichlorovinyl)3,3-dimethylcyclopropanecarboxylate', '3-Phenoxybenzyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '(3-Phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane- carboxylate', '(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '(3-phenoxyphenyl)methyl 3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate', '(3-phenoxyphenyl)methyl-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane- carboxylate', '3-phenoxybenzyl (1RS)-cis,trans-3-(2,2-dichlorovinyl)- 2,2-dimethylcyclopropanecarboxylate', '3-phenoxybenzyl (1RS)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '3-Phenoxybenzyl (1RS)-cis,trans-3-(2,2-dichlorvinyl)-2,2-dimethylcyclopropane- carboxylate', ""m-phenoxybenzyl 2,2-dimethyl-3-(2',2'-dichlorovinyl)-cyclopropanecarboxylate"", 'm-Phenoxybenzyl(+1)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane- carboxylate', 'Permethrin for system suitability, EuropePharmacopoeia (EP) Reference Standard', '(3-Phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '(3-Phenoxyphenyl)methyl (+/-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '3-(2,2-DICHLOROETHENYL)-2,2-DIMETHYLCYCLOPROPANE CARBOXYLIC ACID, (3-PHENOXY-PHENYL)METHYL ESTER', '3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid (3- phenoxyphenyl)methyl ester', 'STL135986', 'DB-052153', 'FT-0630656', 'Permethrin', 'Permethrin', '52645-53-1']"	390.07895	5.133770000000005	missing	mcebio	pluskal_mce_1D2_L14_id
JAUOIFJMECXRGI-UHFFFAOYSA-N	JAUOIFJMECXRGI	Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2	Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2	Desloratadine	['Desloratadine', '100643-71-8', 'Clarinex', 'Descarboethoxyloratadine', 'Desloratidine', 'Neoclarityn', 'Aerius', 'Azomyr', 'Denosin', 'Sch-34117', 'Opulis', 'Allex', 'Sch 34117', '8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Desloratadine Actavis', 'Dasselta', 'Descarboethoxyoratidine', 'Desloratadine teva', 'MFCD00871949', 'NSC-759824', 'UNII-FVF865388R', '5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-', '8-chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'DTXSID1044196', 'CHEBI:291342', 'FVF865388R', '8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine', 'MK-4117', 'CHEMBL1172', 'DESLORATADINE RATIOPHARM', 'MLS000559042', 'DTXCID9024196', 'NSC675447', 'NSC 759824', 'NCGC00159325-02', 'CLARINEX-D COMPONENT DESLORATADINE', 'SMR000149358', 'Desloratadine [USAN]', 'DESLORATADINE COMPONENT OF CLARINEX-D', 'Clarinex RediTabs', '5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-', '8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene', '13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', 'DESLORATADINE (MART.)', 'DESLORATADINE [MART.]', 'DESLORATADINE (USP-RS)', 'DESLORATADINE [USP-RS]', 'Desalex', 'DESLORATADINE TEVA (AUTHORIZED: RHINITIS, URTICARIA)', 'DESLORATADINE ACTAVIS (AUTHORIZED: RHINITIS, URTICARIA)', 'DESLORATADINE RATIOPHARM (AUTHORIZED: RHINITIS, URTICARIA)', 'DESLORATADINE (EP MONOGRAPH)', 'DESLORATADINE [EP MONOGRAPH]', 'DESLORATADINE (USP MONOGRAPH)', 'DESLORATADINE [USP MONOGRAPH]', '8-chloro-6,11-dihydro-11-(4-piperdinylidene)- 5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Clarinex (TN)', '8-Chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine (Descarboethoxyloratadine; Desloratadine)', '8-CHLORO-6,11-DIHYDRO-11-(4-PIPERIDINYLIDENE)-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE-D5', 'LORATADINE IMPURITY D (EP IMPURITY)', 'LORATADINE IMPURITY D [EP IMPURITY]', 'CAS-100643-71-8', 'SR-01000668962', 'RUPATADINE FUMARATE IMPURITY B (EP IMPURITY)', 'RUPATADINE FUMARATE IMPURITY B [EP IMPURITY]', 'desloratadinum', 'Desloratadina', 'Desloratadine [USAN:INN:BAN]', 'Clarinex(R)', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta(1,2-b]pyridin-11-ylidene)-piperidine', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine', '4-{8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene}-piperidine', '4-{8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene}piperidine', '8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridine', 'Desloratadine- Bio-X', 'CPD000149358', 'Opera_ID_1891', 'DESLORATADINE [MI]', 'DESLORATADINE [INN]', 'DESLORATADINE [JAN]', 'SCHEMBL4425', 'DESLORATADINE [VANDF]', 'MLS000759406', 'MLS001201801', 'MLS001424247', 'Sch34117', 'DESLORATADINE [WHO-DD]', 'Desloratadine (JAN/USP/INN)', 'GTPL7157', 'DESLORATADINE [EMA EPAR]', 'R06AX27', 'HMS2052H05', 'HMS2090C06', 'HMS2093F19', 'HMS3394H05', 'HMS3652O15', 'HMS3715J15', 'HMS3885C18', 'Pharmakon1600-01505393', 'DESLORATADINE [ORANGE BOOK]', 'BCP02340', 'Desloratadine for system suitability', 'HY-B0539', 'Tox21_111574', 'BDBM50073179', 'NSC759824', 's4012', 'AKOS000280921', 'Tox21_111574_1', 'AC-1279', 'CCG-101162', 'DB00967', 'KS-1048', 'NC00412', 'NSC 675447', 'NSC-675447', 'SB17503', 'Desloratadine, powder, >=98% (HPLC)', 'NCGC00159325-03', 'NCGC00159325-04', 'NCGC00159325-05', 'BD164361', 'SBI-0206828.P001', 'D3787', 'NS00008826', 'SW197792-3', 'A19515', 'D03693', 'H11943', 'AB00456701-11', 'AB00456701-13', 'AB00456701_14', 'AB00456701_15', 'EN300-1589139', 'L001025', 'Q418060', 'Q-200936', 'SR-01000668962-4', 'SR-01000668962-5', 'SR-01000668962-8', 'BRD-K82357231-001-13-4', 'Z2235801903', 'Desloratadine, European Pharmacopoeia (EP) Reference Standard', 'Desloratadine, United States Pharmacopeia (USP) Reference Standard', '4-(8-chloro-5,6-dihydro-11 H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine', '4-(8-chloro-5,6-dihydro-11H-benzo-[5,6]cyclohepta(1,2-b]pyridin-11-ylidene)-piperidine', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta [1,2-b]pyridin-11-ylidene) piperidine', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene) piperidine', '8-chloro-11-(4-piperidinylidene)-6,11-dihydro-5H- benzo[4,5]cyclohepta[2,1-b]pyridine', '8-chloro-11-(4-piperidyliden)-6,11-dihydro-5H-benzo[5,6]cyclohepta [1,2-b]pyridine', '8-chloro-11-(4-piperidyliden)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-chloro-11-(4-piperidylidene)-6,11-dihydro-5h-benzo[5.6]cyclohepta[1,2-b]pyridine', '8-chloro-11-piperidin-4-ylidene-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine', '8-Chloro-5,6-dihydro-11-(piperidin-4-ylidene)-11H-benzo[5,6]cyclohepta[1,2-b]pyridine)', '8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H- benzo[5,6]cyclohepta[1,2,b]pyridine', '8-chloro-6,11-dihydro-11-(4-piperidylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Desloratadine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Desloratidine, Pharmaceutical Secondary Standard; Certified Reference Material', '13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene', '8-CHLORO-11-(4-PIPERIDYLIDENE)-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDINE', '8-CHLORO-6,11-DIHYDRO-11(4-PIPERIDYLIDENE)-5H-BENZO(5,6)CYCLOHEPTA(1,2-B) PYRIDINE', '8-CHLORO-6,11-DIHYDRO-11-(4-PIPERIDINYLIDENE)-5H-BENZO(5,6)CYCLOHEPTA(1,2-BPYRIDINE', '8-CHLORO-6,11-DIHYDRO-11-(4-PIPERIDINYLIDENE)-5H-BENZO(5,6)CYCLOHEPTA(1,2B)PYRIDINE', 'Desloratadine-[d7]', 'ALBB-027276', 'BBL010777', 'STK586537', 'FT-0602522', 'FT-0666048', 'Desloratadine', 'Desloratadine', '100643-71-8']	310.123676	3.800060000000002	positive	mcebio	pluskal_mce_1D2_L14_id
HYFHYPWGAURHIV-JFIAXGOJSA-N	HYFHYPWGAURHIV	COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4	COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	homoharringtonine	"['homoharringtonine', 'Omacetaxine mepesuccinate', '26833-87-4', 'Myelostat', 'Ceflatonin', 'Synribo', 'Omapro', 'CGX-635', 'Homoharringtonin', '(-)-homoharringtonine', 'NSC-141633', 'NSC 141633', 'CHEBI:71019', 'UNII-6FG8041S5B', ""(2'R,3S,4S,5R)-(-)-homoharringtonine"", 'omacetaxini mepesuccinas', '6FG8041S5B', 'HHT', ""mepesuccinate d'omacetaxine"", 'mepesuccinato de omacetaxina', 'BRN 5687925', 'Omacetaxine (homoharringtonine)', 'Omacetaxine mepesuccinate [USAN]', 'Cephalotaxine 4-Methyl (2R)-2-Hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (Ester)', '1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate', 'Cephalotaxine 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate', 'Omacetaxine mepesuccinate (USAN)', 'Tekinex', 'Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester)', 'Cephalotaxine, 4-methyl-, 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester)', 'OMACETAXINE MEPESUCCINATE (MART.)', 'OMACETAXINE MEPESUCCINATE [MART.]', 'Synribo (TN)', 'C29H39NO9', 'Omacetaxine mepesuccinate;HHT', 'DTXCID8025678', 'NSC141633', 'NCGC00025155-01', '1-((1S,3AR,14BS)-2-METHOXY-1,5,6,8,9,14B-HEXAHYDRO-4H-CYCLOPENTA(A)(1,3)DIOXOLO(4,5-H)PYRROLO(2,1-B)(3)BENZAZEPIN-1-YL) 4-METHYL (2R)-2-HYDROXY-2-(4-HYDROXY-4-METHYLPENTYL)BUTANEDIOATE', '1-[(1S,3aR,14bS)-2-Methoxy-1,5,6,8,9,14b-hexahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-H]pyrrolo[2,1-b][3]benzazepin-1-yl] 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate', 'Omacetaxine mepesuccinate [USAN:INN]', 'ZJ-C', 'MLS001424293', 'CHEMBL46286', 'HOMOHARRINGTONINE [MI]', 'CGX-635-14 (formulation)', 'GTPL7454', 'SCHEMBL12745687', 'L01XX40', 'HYFHYPWGAURHIV-JFIAXGOJSA-N', 'HMS3267H22', 'HMS3414N05', 'HMS3678N03', 'AMY33459', 'Homoharringtonine, >=98% (HPLC)', 'BDBM50480293', 'HB4660', 'MFCD05618221', 'NSC758253', 's9015', 'AKOS024456585', 'CCG-269981', 'DB04865', 'NC00395', 'NSC-758253', 'OMACETAXINE MEPESUCCINATE [INN]', 'Cephalotaxine, O3-((2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methyl-1-oxoheptyl)-', 'NCGC00025155-02', 'NCGC00025155-03', 'NCGC00025155-04', 'NCGC00025155-07', 'OMACETAXINE MEPESUCCINATE [VANDF]', 'HY-14944', 'NCI60_000917', 'OMACETAXINE MEPESUCCINATE [WHO-DD]', 'SMR000469230', 'H1775', 'NS00067000', 'D08956', 'OMACETAXINE MEPESUCCINATE [ORANGE BOOK]', 'AB00642561-02', 'EN300-22161068', 'SR-01000597562', 'Q7089373', 'SR-01000597562-1', 'BRD-K76674262-001-01-7', 'BRD-K76674262-001-02-5', 'Cephalotaxine, 3-[4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate]', '(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl (3R)-3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate', ""(S)-1-((11bS,12S,14aR)-13-methoxy-2,3,5,6,11b,12-hexahydro-1H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]pyrrolo[1,2-a]azepin-12-yl) 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)succinate"", '1-((1S,3aR,14bS)-2-Methoxy-1,5,6,8,9,14b-hexahydro-4H- cyclopenta(a)(1,3)dioxolo(4,5-h)pyrrolo(2,1-b)(3)benzazepin-1-yl) 4-methyl (2R)-2- hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate', 'Omacetaxine mepesuccinate; HHT', 'homoharringtonine', 'Homoharringtonine', '26833-87-4']"	545.262482	1.5464600000000002	positive	mcebio	pluskal_mce_1D2_L14_id
KLBQZWRITKRQQV-UHFFFAOYSA-N	KLBQZWRITKRQQV	CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C	CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C	thioridazine	"['thioridazine', '50-52-2', 'Mellaril', 'Thioridazin', 'Mellerette', 'Melleril', 'Sonapax', 'Mellaril-S', 'Malloryl', 'Meleril', 'Mellerets', 'Mallorol', 'dl-Thioridazine', 'Melleretten', 'Tioridazina', 'TP-21', 'Novoridazine', 'Thioridazinum', 'Thioridazine prolongatum', '10-(2-(1-Methylpiperidin-2-yl)ethyl)-2-(methylthio)-10H-phenothiazine', 'Melleril (liquid)', 'Thioril', 'Aldazine', 'Orsanil', '2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine', ""3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine"", 'N3D6TG58NI', '10H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)-', 'CHEBI:9566', '10-(2-(1-Methyl-2-piperidyl)ethyl)-2-(methylthio)phenothiazine', 'DTXSID6023656', '10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine', 'Melleryl', 'CHEMBL479', '10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine', '10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine', '(+/-)-THIORIDAZINE', 'DTXCID403656', 'Phenothiazine, 10-((1-methyl-2-piperidyl)ethyl)-2-(methylthio)-', 'NCGC00016059-05', '(+-)-Thioridazine', 'Mellarit', 'Thiozine', 'Malloryl; Meleril; Mellaril S; Mellerets', '10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-', 'THIORIDAZINE (MART.)', 'THIORIDAZINE [MART.]', 'THIORIDAZINE (USP-RS)', 'THIORIDAZINE [USP-RS]', 'Thioridazinum [INN-Latin]', 'Tioridazina [INN-Spanish]', 'Thioxidazine', 'THIORIDAZINE (EP MONOGRAPH)', 'THIORIDAZINE [EP MONOGRAPH]', 'Thioridazine, prolongatum', 'THIORIDAZINE (USP MONOGRAPH)', 'THIORIDAZINE [USP MONOGRAPH]', 'Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)-', '10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-10h-phenothiazine', '10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylthio)-10H-phenothiazine', 'CAS-50-52-2', 'Mellaril-S (TN)', 'HSDB 3189', 'EINECS 200-044-2', 'Thioridazine (USP/INN)', 'UNII-N3D6TG58NI', 'Mellaril (*Hydrochloride*)', '10-(2-(1-methyl-2-piperidyl)ethyl)-2-methylsulfanyl-phenothiazine', '10-[2-(1-Methyl-2-piperidyl)ethyl]-2-(methylthio)phenothiazine', 'AI3-51923', 'Phenothiazine, 10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylthio)-', '10-(2-(1-methylpiperidin-2-yl)ethyl)-2-(methylsulfanyl)-10H-phenothiazine', 'Thioridazine [USAN:USP:INN:BAN]', '3-Methylmercapto-N-', 'Mellaril (Salt/Mix)', 'PS13 - Thioridazine', 'Spectrum_001066', 'Prestwick0_000078', 'Prestwick1_000078', 'Prestwick2_000078', 'Prestwick3_000078', 'Spectrum2_001332', 'Spectrum3_000585', 'Spectrum4_000356', 'Spectrum5_001062', 'THIORIDAZINE [MI]', '(.+/-.)-Thioridazine', 'THIORIDAZINE [INN]', 'Biomol-NT_000017', 'THIORIDAZINE [HSDB]', 'THIORIDAZINE [USAN]', 'SCHEMBL9566', 'THIORIDAZINE [VANDF]', 'Lopac0_001252', 'BSPBio_000295', 'BSPBio_002030', 'GTPL100', 'KBioGR_000791', 'KBioGR_002308', 'KBioSS_001546', 'KBioSS_002310', 'DivK1c_000066', 'THIORIDAZINE [WHO-DD]', 'SPBio_001483', 'SPBio_002216', 'BPBio1_000325', 'BPBio1_001175', 'SCHEMBL12434241', 'HY-B0965A', 'KBio1_000066', 'KBio2_001546', 'KBio2_002308', 'KBio2_004114', 'KBio2_004876', 'KBio2_006682', 'KBio2_007444', 'KBio3_001530', 'KBio3_002788', 'N05AC02', 'cMAP_000015', 'NINDS_000066', 'HMS2090J04', 'THIORIDAZINE [ORANGE BOOK]', 'TP 21', 'BCP19922', 'Tox21_110294', 'BDBM50002338', 'NS-835', 'Tox21_110294_1', 'CCG-205326', 'DB00679', 'SDCCGSBI-0051219.P005', 'IDI1_000066', 'NCGC00016059-03', 'NCGC00016059-04', 'NCGC00016059-07', 'NCGC00016059-08', 'NCGC00016059-09', 'NCGC00016059-10', 'NCGC00016059-11', 'NCGC00016059-13', 'NCGC00016059-14', 'NCGC00016059-24', 'NCGC00089809-02', 'NCGC00089809-03', 'AS-77485', 'SBI-0051219.P004', 'AB00053553', 'CS-0013830', 'NS00004673', 'D00373', 'D94995', 'EN300-708788', 'Q58375', 'AB00053553-16', 'AB00053553_17', 'AB00053553_18', 'L001321', 'BRD-A84481105-003-17-2', '2-Methylmercapto-10-(2-N-methyl-2-piperidyl)ethyl)phenothiazine', '10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine', '10-[2-(1-methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10h-phenothiazine', '10H-Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylthio-', '(Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10H-phenothiazine', '10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine #', '10-[2-(1-Methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10H-phenothiazine (thioridazine)', '107388-89-6', 'NSC186060', '130-61-0', 'Thioridazine (hydrochloride)', 'Thioridazine hydrochloride', 'Thioridazine Hcl', 'Sonapax hydrochloride', 'Thioridazine chloride', 'Mellaril hydrochloride', 'USAF SZ-B', 'USAF SZ-3', '10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride', 'NSC-186060', '4WCI67NK8M', 'MLS000028408', 'DTXSID9049401', 'CHEBI:48566', '2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride', '10-(2-(1-methylpiperidin-2-yl)ethyl)-2-(methylthio)-10H-phenothiazine hydrochloride', '10H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)-, monohydrochloride', 'SMR000058380', 'Thioridazine.HCl', '10-(2-(1-Methyl-2-piperidyl)ethyl)-2-methylthiophenothiazine hydrochloride', '10-(2-(1-Methyl-2-piperidyl)ethyl)-2-(methylthio)phenothiazine monohydrochloride', '10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine;hydrochloride', 'Melleril (tablet)', 'Melzine', '10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-, monohydrochloride', '2-Methylmercapto-10-[2-(N-methyl-2-piperidyl)ethyl]phenothiazine hydrochloride', 'Thioridazine hydrochloride [JAN]', 'EINECS 204-992-8', 'UNII-4WCI67NK8M', 'NSC 186060', 'Tioridazin', 'Metlaril', '10-[2-(1-Methyl-2-piperidyl)ethyl]-2-(methylthio)-10H-phenothiazine hydrochloride', 'SR-01000000063', '10-[2-(1-Methyl-2-piperidyl)ethyl]-2-methylthiophenothiazine hydrochloride', '10-[2-(1-Methyl-2-piperidyl)ethyl]-2-(methylthio)phenothiazine monohydrochloride', '10-[2-(1-Methylpiperidin-2-yl)ethyl]-2-(methylthio)-10H-phenothiazine Hydrochloride', 'Thioridazine hydrochloride intensol', 'Mellaril (TN)', 'Prestwick_437', 'MFCD00012655', 'Thioridazine hydrochloride [USP:JAN]', 'Thoridazine hydrochloride', 'Opera_ID_1713', 'CAS-130-61-0', 'SCHEMBL41430', 'MLS001148599', 'MLS002222212', 'SPECTRUM1500575', 'CHEMBL1200916', 'DTXCID3029360', 'HMS1568O17', 'HMS1921E11', 'Pharmakon1600-01500575', 'BCP19941', 'HY-B0965', 'Thioridazine hydrochloride, >=99%', 'Tox21_202801', 'Tox21_501252', 'CCG-39270', 'NSC757349', 's5563', 'AKOS015994763', 'CS-4450', 'KS-5108', 'LP01252', 'NC00594', 'NSC-757349', 'Thioridazine hydrochloride (JP17/USP)', 'THIORIDAZINE HYDROCHLORIDE [MI]', 'Phenothiazine, 10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylthio)-, monohydrochloride', 'NCGC00094492-01', 'NCGC00094492-02', 'NCGC00094492-03', 'NCGC00094492-04', 'NCGC00094492-05', 'NCGC00260347-01', 'NCGC00261937-01', 'THIORIDAZINE HYDROCHLORIDE [MART.]', 'THIORIDAZINE HYDROCHLORIDE [VANDF]', 'THIORIDAZINE HYDROCHLORIDE [USP-RS]', 'THIORIDAZINE HYDROCHLORIDE [WHO-DD]', 'DB-041975', 'EU-0101252', 'FT-0631759', 'FT-0675189', 'SW196660-3', 'T3102', 'D00798', 'D82085', 'EN300-127029', 'T 9025', 'THIORIDAZINE HYDROCHLORIDE [ORANGE BOOK]', 'THIORIDAZINE HYDROCHLORIDE [EP MONOGRAPH]', 'A806110', 'THIORIDAZINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000000063-2', 'SR-01000000063-7', 'W-108347', 'Q27104616', 'WLN: T C666 BN ISJ ES1 B2-BT6NTJ A1 & GH', 'Z1592690502', 'Thioridazine Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Dopamine Receptor Antagonist II, Thioridazine, HCl - CAS 130-61-0', 'Thioridazine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylthio)-10H-phenothiazine hydrochloride', 'Thioridazine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'thioridazine', 'Thioridazine (hydrochloride)', '130-61-0']"	370.153741	4.800350000000005	positive	mcebio	pluskal_mce_1D2_L14_id
GKOVHCFOVLXKFL-PCLIKHOPSA-N	GKOVHCFOVLXKFL	CN(N=Cc1cc(O)c(O)cc1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	CN(/N=C/c1cc(O)c(O)cc1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	MK-28	['MK-28', '864388-65-8', 'SCHEMBL24784904', 'MS-26685', 'HY-137207', 'CS-0137070', '4-[(E)-[(4,6-diphenylpyrimidin-2-yl)-methylhydrazinylidene]methyl]benzene-1,2-diol', 'MK-28', 'MK-28', '864388-65-8']	396.158626	2.5719200000000004	both	mcebio	pluskal_mce_1D2_L14_id
XHEFDIBZLJXQHF-UHFFFAOYSA-N	XHEFDIBZLJXQHF	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2	Fisetin	"['Fisetin', '528-48-3', '5-Desoxyquercetin', '2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one', ""3,3',4',7-Tetrahydroxyflavone"", 'Fustel', 'Viset', ""3,7,3',4'-Tetrahydroxyflavone"", 'Fisetholz', 'Superfustel', 'Cotinin', 'Fietin', 'Fustet', 'Junger fustik', 'C.I. Natural Brown 1', 'Ventin sumach', 'Young fustic', 'Zante fustic', 'Superfustel K', 'Ungarisches gelbholz', 'Young fustic crystals', 'Bois bleu de Honqrie', 'C.I. 75620', '2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-', '2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one', ""7,3',4'-Trihydroxyflavonol"", 'Fisetin (Standard)', 'NSC 407010', 'NSC 656275', 'Fisetin hydrate', 'Fisidenolon 1521', 'NSC407010', 'NSC-407010', 'NSC-656275', 'CHEMBL31574', 'OO2ABO9578', ""FLAVONE, 3,3',4',7-TETRAHYDROXY-"", 'CHEBI:42567', 'TNP00284', 'MFCD00006829', 'NSC656275', '2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromen-4-one', '345909-34-4', 'BOIS bleude honqrie', '5-Deoxyquercetin', 'FSE', 'CCRIS 9034', 'MFCD04220857', 'SR-05000002249', 'EINECS 208-434-4', 'BRN 0292829', 'UNII-OO2ABO9578', 'Fisetine', 'Fisetin(Fustel)', 'Natural Brown 1', 'Fisetin (Fustel)', 'Fisetin, 15', 'Spectrum_001196', '1xo2', 'SpecPlus_000460', 'FISETIN [INCI]', 'FISETIN [MI]', 'Spectrum2_001160', 'Spectrum3_001536', 'Spectrum4_001070', 'Spectrum5_001797', 'FISETIN [WHO-DD]', 'NCIMech_000006', 'SCHEMBL39454', ""3,3'4'7-tetOH-Flavone"", ""3,4',7-Tetrahydroxyflavone"", 'BSPBio_002952', 'KBioGR_001400', 'KBioSS_001676', '5-18-05-00291 (Beilstein Handbook Reference)', 'MLS006011782', 'BIDD:ER0141', 'DivK1c_006556', 'SPECTRUM1502247', 'SPBio_001119', 'BDBM7457', 'GTPL5182', 'DTXSID4022317', 'HY-N0182R', 'KBio1_001500', 'KBio2_001676', 'KBio2_004244', 'KBio2_006812', 'KBio3_002452', ""Flavone,3',4',7-tetrahydroxy-"", 'HMS3604H03', 'HMS3655L22', 'HY-N0182', 'TNP00004', ""3,3',4',7-Tetra-hydroxy-flavone"", 'CCG-35267', 'LMPK12111566', 's2298', 'AKOS000277885', 'CS-7840', 'DB07795', 'SDCCGMLS-0066657.P001', 'NCGC00017344-01', 'NCGC00017344-02', 'NCGC00017344-03', 'NCGC00017344-04', 'NCGC00017344-05', 'NCGC00017344-06', 'NCGC00095663-01', 'NCGC00095663-02', 'NCGC00178374-01', 'AC-34567', 'AS-15520', 'NCI60_003865', 'SMR001835029', 'SY050263', 'CS-0694983', 'FT-0613996', 'NS00018308', 'SW219914-1', 'T0121', 'C10041', 'S00056', 'A829279', 'Q418384', 'J-019667', 'Q-100599', 'SR-05000002249-2', 'SR-05000002249-3', '2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromone;dihydrate', '4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-3,7-dihydroxy-', '2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one #', '3,7-Dihydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one', '4h-1-benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-', 'Fisetin; 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE', 'Fisetin;  5-Deoxyquercetin;  3,3?,4?,7-Tetra??hydroxy??flavone; Natural Brown 1', 'InChI=1/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20', '528-48-3 (anhydrous)', 'ACT02610', 'BBL027612', 'STL146392', 'CI-75620', 'Fisetin', 'Fisetin', '528-48-3']"	286.047738	0.5242100000000001	both	mcebio	pluskal_mce_1D2_L14_id
HAPOVYFOVVWLRS-UHFFFAOYSA-N	HAPOVYFOVVWLRS	CCC1(C)CC(=O)NC1=O	CCC1(C)CC(=O)NC1=O	ethosuximide	['ethosuximide', '77-67-8', 'Zarontin', 'Ethosuxide', 'Etosuximida', 'Pyknolepsinum', '2-Ethyl-2-methylsuccinimide', 'Ethosuccimide', 'Ethosuccinimide', 'Atysmal', 'Suxilep', 'Suxinutin', 'Etosuximid', 'Mesentol', 'Pentinimid', 'Peptinimid', 'Petinimid', 'Petnidan', 'Succimal', 'Succimitin', 'Thetamid', 'Zaraondan', 'Zarondan', 'Zartalin', 'Asamid', 'Capitus', 'Emeside', 'Ethymal', 'Etomal', 'Pemalin', 'Ronton', 'Simatin', 'Suximal', 'Zarodan', 'Pemal', 'Suxin', '3-Ethyl-3-methylpyrrolidine-2,5-dione', 'Aethosuximide', 'Piknolepsin', 'Thilopemal', 'Epileo Petit MAL', 'Zarondan-Saft', 'Ethosuximidum', 'Simatin(E)', '3-Ethyl-3-methyl-2,5-pyrrolidinedione', '3-Methyl-3-ethylsuccinimide', 'Aethosuccimidum', 'Etosuximide', '2-Methyl-2-ethylsuccinimide', 'CI-366', '2,5-Pyrrolidinedione, 3-ethyl-3-methyl-', '3-Ethyl-3-methylsuccinimide', 'Etosuccimide', 'PM-671', 'Succinimide, 2-ethyl-2-methyl-', 'CN-10,395', 'PM 671', 'alpha-Ethyl-alpha-methylsuccinimide', 'alpha-Methyl-alpha-ethylsuccinimide', '3-Methyl-3-ethylpyrrolidine-2,5-dione', 'N-Ethyl methylsuccinimide', 'gamma-Methyl-gamma-ethyl-succinimide', 'C.I. 366', 'H 940', 'H-490', 'Ethosuximidum [INN-Latin]', 'Etosuximida [INN-Spanish]', 'CN-10395', '(+-)-2-Ethyl-2-methylsuccinimide', 'NSC-64013', 'Cl 366', 'HSDB 1119', 'UNII-5SEH9X1D1D', 'gamma-ethyl-gamma-methyl-succinimide', 'EINECS 201-048-7', '5SEH9X1D1D', 'CI 366', 'NSC 64013', 'BRN 0117054', 'CHEBI:4887', 'DTXSID7023019', 'NSC64013', '3-Ethyl-3-methylpyrroline-2,5-dione', 'CHEMBL696', '.alpha.-Ethyl-.alpha.-methylsuccinimide', '3-ethyl-3-methyl-pyrrolidine-2,5-dione', 'DTXCID203019', 'Ethosuccimid', '5-21-09-00595 (Beilstein Handbook Reference)', '(+/-)-2-ethyl-2-methylsuccinimide', 'MFCD00072123', 'Ethylmethylsuccimide', '.gamma.-Methyl-.gamma.-ethylsuccinimide', 'Ethosuximide [USAN:USP:INN:BAN:JAN]', 'Etosuccimide [DCIT]', 'Aethosuximide [German]', 'Ethosuximidum (INN-Latin)', 'Etosuximida (INN-Spanish)', 'ETHOSUXIMIDE (MART.)', 'ETHOSUXIMIDE [MART.]', 'ETHOSUXIMIDE (USP-RS)', 'ETHOSUXIMIDE [USP-RS]', 'ETHOSUXIMIDE (EP MONOGRAPH)', 'ETHOSUXIMIDE [EP MONOGRAPH]', 'ETHOSUXIMIDE (USP MONOGRAPH)', 'ETHOSUXIMIDE [USP MONOGRAPH]', 'Pyknole.psi.num', 'Piknole.psi.n', 'Ethosuximide (USAN:USP:INN:BAN:JAN)', 'Zarontin (TN)', 'SR-01000075863', 'Ethosuximid', 'CAS-77-67-8', 'NCGC00016320-01', 'Prestwick_611', 'Spectrum_001385', 'Prestwick0_000165', 'Prestwick1_000165', 'Prestwick2_000165', 'Prestwick3_000165', 'Spectrum2_001483', 'Spectrum3_000944', 'Spectrum4_001051', 'Spectrum5_001073', 'ETHOSUXIMIDE [MI]', 'E0746', '(.+/-.)-Ethosuximide', 'ETHOSUXIMIDE [INN]', 'ETHOSUXIMIDE [JAN]', '2, 3-ethyl-3-methyl-', 'E 7138', 'ETHOSUXIMIDE [HSDB]', 'ETHOSUXIMIDE [USAN]', 'ETHOSUXIMIDE [VANDF]', 'NCIOpen2_000014', 'Lopac0_000532', 'SCHEMBL34212', 'BSPBio_000029', 'KBioGR_001342', 'KBioSS_001865', 'DivK1c_000218', 'ETHOSUXIMIDE [WHO-DD]', 'ETHOSUXIMIDE [WHO-IP]', 'SPECTRUM1502196', '2,5-Pyrrolidinedione, 3-ethyl-3-methyl-, (+-)-', 'SPBio_001465', 'SPBio_001950', 'BPBio1_000033', 'GTPL7182', 'WLN: T5VMVTJ D2 D1', 'SCHEMBL20541518', 'Ethosuximide (JP17/USP/INN)', 'Ethosuximide, analytical standard', 'HMS500K20', 'KBio1_000218', 'KBio2_001865', 'KBio2_004433', 'KBio2_007001', 'KBio3_002008', 'N03AD01', 'NINDS_000218', 'ETHOSUXIMIDE [ORANGE BOOK]', 'HMS1568B11', 'HMS1921L14', 'HMS2092D20', 'HMS2095B11', 'HMS3261L05', 'HMS3712B11', 'HMS3885D12', 'Pharmakon1600-01502196', 'HY-B1378', 'Ethosuximide 1.0 mg/ml in Methanol', 'Tox21_110370', 'Tox21_500532', '(2RS)-2-Ethyl-2-methylsuccinimide', 'BDBM50240424', 'CCG-39217', 'ETHOSUXIMIDUM [WHO-IP LATIN]', 'NSC758192', 's4626', 'AKOS005261742', 'Tox21_110370_1', 'CS-7976', 'DB00593', 'LP00532', 'NSC-758192', 'SDCCGSBI-0050515.P004', '.alpha.-Methyl-.alpha.-ethylsuccinimide', 'IDI1_000218', 'NCGC00015418-02', 'NCGC00015418-03', 'NCGC00015418-04', 'NCGC00015418-05', 'NCGC00015418-06', 'NCGC00015418-08', 'NCGC00015418-09', 'NCGC00015418-15', 'NCGC00093923-01', 'NCGC00093923-02', 'NCGC00093923-03', 'NCGC00093923-04', 'NCGC00261217-01', '3-Ethyl-3-methyl-2, 5-pyrrolidinedione', 'AS-16859', 'SBI-0050515.P003', '2, 5-Pyrrolidinedione, 3-ethyl-3-methyl-', 'AB00052288', 'EU-0100532', 'FT-0668060', 'FT-0668061', 'NS00010826', 'C07505', 'D00539', 'D70258', 'EN300-123801', 'AB00052288_04', 'zarontin3-Ethyl-3-methyl-pyrrolidine-2,5-dione', 'Q421567', 'SR-01000075863-1', 'SR-01000075863-3', 'SR-01000075863-5', 'W-109273', '3-Ethyl-3-methyl-pyrrolidine-2,5-dione(Ethosuximide)', 'BRD-A99633051-001-04-7', 'BRD-A99633051-001-05-4', '3-Ethyl-3-methyl-pyrrolidine-2,5-dione (ethosuximide)', 'Z384975088', '3-ethyl-5-hydroxy-3-methyl-3,4-dihydro-2H-pyrrol-2-one', '4-ethyl-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-one', '2,5-PYRROLIDINEDIONE, 3-ETHYL-3-METHYL-, (+/-)-', 'Ethosuximide, European Pharmacopoeia (EP) Reference Standard', 'Ethosuximide, United States Pharmacopeia (USP) Reference Standard', 'ethosuximide', 'Ethosuximide', '77-67-8']	141.078979	0.4491999999999999	missing	mcebio	pluskal_mce_1D2_L14_id
JROFGZPOBKIAEW-UHFFFAOYSA-N	JROFGZPOBKIAEW	COc1c2[nH]c(-c3c4c(N)ncnn4c(C4CCC(C(=O)O)CC4)n3)cc2ccc1	COc1c2[nH]c(-c3c4c(N)ncnn4c(C4CCC(C(=O)O)CC4)n3)cc2ccc1	OSI-027	['OSI-027', '936890-98-1', 'OSI027', 'OSI 027', '25MKH1SZ0M', 'AEVI-006', 'CERC-006', 'ASP-7486', '936890-98-1 (free acid)', '4-[(5Z)-4-amino-5-(7-methoxyindol-2-ylidene)-1H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid', 'Cyclohexanecarboxylic acid, 4-(4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo(5,1-f)(1,2,4)triazin-7-yl)-, trans-', '(1r,4r)-4-(4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl)cyclohexanecarboxylic acid', '1187559-66-5', 'trans-4-(4-Amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl)cyclohexanecarboxylic acid', 'trans-4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-cyclohexanecarboxylic acid', 'TRANS-4-[4-AMINO-5-(7-METHOXY-1H-INDOL-2-YL)IMIDAZO[5,1-F][1,2,4]TRIAZIN-7-YL]CYCLOHEXANECARBOXYLIC ACID', 'UNII-25MKH1SZ0M', 'Cyclohexanecarboxylic acid, 4-[4-amino-5-(7-methoxy-1h-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-, trans-', 'CERC006', '(1r,4r)-4-(4-Amino-5-(7-methoxy-1H-indol-2-yl)imidazo-[5,1-f][1,2,4]triazin-7-yl)cyclohexanecarboxylic acid', 'MLS006011006', 'SCHEMBL976795', 'SCHEMBL976796', 'CERC 006', 'CHEMBL2132692', 'CHEMBL3120215', 'SCHEMBL20482333', 'SCHEMBL22594988', 'SCHEMBL22787096', 'SCHEMBL25062088', 'CHEBI:91363', 'ASP4786', 'ASP7486', 'EX-A143', 'JROFGZPOBKIAEW-HAQNSBGRSA-N', 'BDBM185151', 'DTXSID901025951', 'HMS3656H05', 'HMS3748I11', 'ASP 7486', 'BCP02613', 'NSC800810', 's2624', 'AKOS030238938', 'AKOS037643584', 'AM81260', 'BCP9001034', 'CCG-268721', 'CS-0257', 'DB12387', 'NSC-800810', 'SB19259', 'NCGC00250395-01', 'NCGC00386179-01', 'NCGC00386179-04', 'NCGC00387858-03', '(+/-)-Cyclohexanecarboxylic acid, 4-(4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo(5,1-f)(1,2,4)triazin-7-yl)-, trans-', 'AC-31517', 'AS-17003', 'HY-10423', 'LS-14875', 'SMR004702804', 'NS00073645', 'SW220246-1', 'A-1065', 'F17371', 'J-523839', 'BRD-K94294671-003-01-3', 'Q27163231', 'Q27253978', '(1r,4r)-4-(4-Amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl)cyclohexane-1-carboxylic acid', '4-(4-Amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f] [1,2,4]Triazin-7-yl)cyclohexanecarboxylic Acid', '4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid', '4-[4-amino-5-(7-methoxy-2-indolylidene)-1H-imidazo[5,1-f][1,2,4]triazin-7-yl]-1-cyclohexanecarboxylic acid', 'trans-4-[4-amino-5-(7-methoxy-1H-indol-2-yl)-imidazo[5,1-f][1,2,4]triazin-7-yl]-cyclohexanecarboxylic acid', 'OSI-027 [WHO-DD]', 'DB-079654', 'OSI-027', 'OSI-027', '936890-98-1']	406.175339	1.3014199999999991	both	mcebio	pluskal_mce_1D2_L15_id
MAZWDMBCPDUFDJ-VQHVLOKHSA-N	MAZWDMBCPDUFDJ	O=C(O)C=CCCCCCCCCC(=O)O	O=C(O)/C=C/CCCCCCCCC(=O)O	Traumatic acid	['Traumatic acid', '6402-36-4', 'trans-Traumatic acid', 'Dodec-2-enedioic acid', 'trans-2-dodecenedioic acid', '2E-dodecenedioic acid', '(E)-dodec-2-enedioic acid', '2-Dodecenedioic acid', 'TRAUMATICACID', 'Dodecanedioic acid-2-ene', '(2E)-Dodecenedioic acid', 'CHEBI:545687', 'L7ND24937H', 'Traumatate', '1-Decene-1,10-dicarboxylic acid', '2-Dodecenedioic acid, (2E)-', 'NSC 8125', '124-00-5', '2-Dodecenedioic acid, (E)-', 'NSC8125', 'NSC-8125', 'UNII-L7ND24937H', '2-dodecendioate', 'trau-matic acid', 'Trans-traumatate', '2-Dodecenedioate', '2E-dodecenedioate', 'dodec-2-enedioate', 'dodec-2c-enedioate', 'dodec-2t-enedioate', '2-dodecendioic acid', 'EINECS 229-019-4', 'trans-2-dodecenedioate', '(Z)-2-dodecenedioate', 'dodec-2c-enedioic acid', 'dodec-2t-enedioic acid', '2(E)-dodecenedioic acid', '(Z)-2-dodecenedioic acid', 'trans-2-Dodecene-dioic acid', 'TRAUMATIC ACID [MI]', 'SCHEMBL38779', '(2E)-dodec-2-enedioic acid', 'CHEMBL470062', '(2E)-2-Dodecenedioic acid #', 'FEMA NO. 4944', 'DTXSID00863778', 'HMS3649M22', '2-dodecene-1,12-dicarboxylic acid', 'trans-2-Dodecene-1,12-dioic Acid', 'LMFA01170002', 'MFCD00004443', 'AKOS028109062', 'LS-14128', 'DB-257149', 'HY-119358', 'CS-0067597', 'D0029', 'S6163', 'SR-01000946624', 'Q7835820', 'SR-01000946624-1', 'W-204239', 'TRAUMATIC ACID FOR PROSTAGLANDIN 99%', 'Traumatic acid', 'Traumatic Acid', '6402-36-4']	228.136159	2.832600000000001	negative	mcebio	pluskal_mce_1D2_L15_id
RPCLHYWMLWFFTE-UHFFFAOYSA-N	RPCLHYWMLWFFTE	CC(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O	CC(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O	COG1410	['COG1410', 'G13935', '878009-24-6', 'COG-1410; COG 1410; COG1410', 'COG1410', 'COG1410', '878009-24-6']	1407.940188	-4.308999999999971	missing	mcebio	pluskal_mce_1D2_L15_id
NYHBQMYGNKIUIF-UUOKFMHZSA-N	NYHBQMYGNKIUIF	Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)cn2	Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)cn2	118-00-3	['118-00-3', 'Guanosine', 'guanine riboside', 'vernine', 'Guanozin', 'Guanosin', 'Inosine, 2-amino-', 'USAF CB-11', 'Vernine (VAN)', 'Guanine-9-beta-D-ribofuranoside', 'DL-Guanosine', '9-beta-D-Ribofuranosylguanine', 'beta-D-Ribofuranoside, guanine-9', 'Guanine, 9-beta-D-ribofuranosyl-', '2(3H)-Imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one', 'Inosine, 2-amino- (VAN)', 'Ribofuranoside, guanine-9, beta-D-', '2-Amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one', 'MFCD00010182', 'GUANINE-9:BETA-D-RIBOFURANOSIDE', 'Guo', 'AI3-52065', 'NSC 19994', '9-beta-D-ribofuranosyl-guanine', '2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', 'Guanine, 9-beta-D-ribofuranosyl- (VAN)', '9-(beta-D-Ribofuranosyl)guanine', 'CHEBI:16750', 'GR', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-beta-D-ribofuranosyl-', 'Guanosine, Anhydrous', '12133JR80S', '2-AMINO-9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-6,9-DIHYDRO-1H-PURIN-6-ONE', '85-30-3', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one', '2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3H-purin-6(9H)-one', '2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one', 'EINECS 204-227-8', '9-.beta.-D-ribofuranosylguanine', 'Ribonucleoside', 'Guanine, 9.beta.-d-ribofuranosyl-', '.beta.-D-Ribofuranoside, guanine-9', '3h-guanosine', 'NSC-19994', '2-Amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one (Guanosine)', 'UNII-12133JR80S', '2-amino-Inosine', '1odj', '2fqx', '9-B-D-RIBOFURANOSYLGUANINE', '[3H]-guanosine', 'Inosine, 2-amino', 'Guanosine, >=98%', 'ST057098', 'GUANOSINE [MI]', 'GUANOSINE [INCI]', 'bmse000091', 'bmse001018', 'Epitope ID:141493', 'GUANOSINE [MART.]', 'GUANOSINE [WHO-DD]', '9-b-D-ribofuranosyl-Guanine', 'SCHEMBL21217', '2(3H)-Imino-9-.beta.-D-ribofuranosyl-9H-purin-6(1H)-one', 'b-D-Ribofuranoside guanine-9', '9-beta-D-ribofuranosyl guanine', 'CHEMBL375655', 'GTPL4567', 'SGCUT00093', '9-bet.-D-Ribofuranosyl-guanine', 'Guanine-9-ss--D-ribofuranoside', 'GUANOSINE [USP IMPURITY]', 'SCHEMBL12212184', '9-(ss--D-Ribofuranosyl)guanine', 'Guanine-9-bet.-D-ribofuranoside', 'DTXSID00893055', '9-beta-delta-ribofuranosyl-Guanine', 'Guanine-9-.beta.-D-ribofuranoside', 'GUANOSINE ULTRA PURE 100G', 'beta-delta-Ribofuranoside guanine-9', 'Guanosine, >=97.0% (HPLC)', 'HY-N0097', 'STR04471', 'to_000053', 'BBL033925', 'BDBM50366814', 's2439', 'STK801927', 'AKOS005622500', 'AKOS007930368', 'AKOS015896931', 'AKOS032949764', 'AM83933', 'CCG-267277', 'CS-W020018', 'DB02857', 'Ribofuranoside, guanine-9, .beta.-D-', '9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-aminohydropurin -6-one', 'NCGC00142496-01', 'NCGC00142496-02', 'BP-58656', 'ADENOSINE IMPURITY H [EP IMPURITY]', 'DB-029875', 'G0171', 'Guanosine, Vetec(TM) reagent grade, >=98%', 'C00387', 'EN300-204342', 'Guanosine, suitable for cell culture, BioReagent', 'A818517', 'Q422462', 'Q-201301', '2-Amino-9-bet.-D-ribofuranosyl-9H-purine-6-(1H)-one', 'Z1741979723', '2-Amino-1,9-dihydro-9-b-D-ribofuranosyl-6H-purin-6-one', '2-Amino-9-.beta.-D-ribofuranosyl-9-H-purine-6(1H)-one', '2-Amino-1,9-dihydro-9.beta.-d-ribofuranosyl-6H-purin-6-one', '2-AMINO-9-.BETA.-D-RIBOFURANOSYL-9H-PURINE-6(1H)-ONE', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-beta-D-ribofuranosyl', '2-Amino-1,9-dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-.beta.-D-ribofuranosyl-', '2-AMINO-9-.BETA.-D-RIBOFURANOSYL-1,9-DIHYDRO-6H-PURIN-6-ONE', '(2R,3R,4S,5R)-2-(2-amino-6-hydroxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one', '2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy-methyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', 'DL-Guanosine; Vernine', '118-00-3', 'Guanosine', '118-00-3']	283.091669	-2.59584	negative	mcebio	pluskal_mce_1D2_L15_id
DRZJLOOZLBTLAL-UHFFFAOYSA-N	DRZJLOOZLBTLAL	Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1	Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1	A2ti-2	['A2ti-2', '482646-13-9', '2-{5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-ylthio}acetamide', '2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide', 'EX-A7870', 'AKOS000586014', 'MS-25535', 'HY-136466', 'CS-0129701', 'G13117', 'Z20139817', 'A2ti-2', 'A2ti-2', '482646-13-9']	354.115047	1.86227	positive	mcebio	pluskal_mce_1D2_L15_id
LHGVFZTZFXWLCP-UHFFFAOYSA-N	LHGVFZTZFXWLCP	COc1ccccc1O	COc1ccccc1O	guaiacol	['guaiacol', '2-Methoxyphenol', '90-05-1', 'o-Methoxyphenol', '2-Hydroxyanisole', 'Guaiastil', 'Pyroguaiac acid', 'o-Guaiacol', 'o-Hydroxyanisole', 'Pyrocatechol monomethyl ether', 'Phenol, 2-methoxy-', '1-Hydroxy-2-methoxybenzene', 'Anastil', 'Guaicol', 'Phenol, o-methoxy-', 'Methylcatechol', 'Guaicolina', 'Guajol', 'Guasol', 'O-Methyl catechol', 'Catechol monomethyl ether', 'Creodon', 'Guajakol', '8021-39-4', '2-Methoxy-Phenol', 'Methoxyphenol', 'Guajacol', 'Wood creosote', 'CREOSOTE, WOOD', 'FEMA No. 2532', 'Guaiacol (natural)', 'Pyrocatechol methyl ester', '(mu)-methoxyphenol', 'Guaiacol [JAN]', 'NSC 3815', 'Methylcatachol', 'CCRIS 2943', '9009-62-5', 'HSDB 4241', '2-methoxyl-4-vinylphenol', 'UNII-6JKA7MAH9C', 'o--methoxyphenol', '6JKA7MAH9C', '2-methoxy phenol', 'NSC-3815', 'EINECS 201-964-7', '2-Methoxyphenol-3,4,5,6-d4,OD', 'MFCD00002185', 'Guaiacol (JAN)', 'Creodon (TN)', 'CHEBI:28591', 'AI3-05615', 'Catechol mono methyl ether', '20189-11-1', '2-methoxyphenol (guaiacol)', '2-Methoxy-d3-phenol--d4', 'CHEMBL13766', 'DTXSID0023113', 'EC 201-964-7', 'Phenol, methoxy-', 'NCGC00090827-02', 'NCGC00090827-04', 'GUAIACOL (MART.)', 'GUAIACOL [MART.]', 'GUAIACOL (USP-RS)', 'GUAIACOL [USP-RS]', 'Guajakol [Czech]', 'DTXCID003113', 'GUAIACOL (EP MONOGRAPH)', 'GUAIACOL (USP IMPURITY)', 'GUAIACOL [EP MONOGRAPH]', 'GUAIACOL [USP IMPURITY]', 'ortho-Guaiacol', 'Catechol, Methyl', 'CAS-90-05-1', '2-Hydroxy-Anisole', 'GUAIFENESIN IMPURITY A (EP IMPURITY)', 'GUAIFENESIN IMPURITY A [EP IMPURITY]', 'Guaiacol [JAN:NF]', 'SR-01000838056', 'Guaiacol (2-Methoxyphenol)', 'guiacol', 'Creasote', 'methoxy phenol', '6-methoxyphenol', 'hydroxyl anisole', 'O-methylcatechol', 'o-Guiacol', 'orthomethoxyphenol', 'o-methoxy-Phenol', '2-Methyloxyphenol', 'ortho-methoxyphenol', 'Guaiacol,(S)', 'JZ3', '2-(methyloxy)phenol', 'O-HYDROXYANIOSOLE', 'GUAIACOL [FHFI]', 'GUAIACOL [HSDB]', 'GUAIACOL [MI]', 'GUAIACOL [VANDF]', 'O-METHOXY CATECHOL', 'DSSTox_CID_3113', 'bmse000436', 'bmse010027', 'GUAIACOL [WHO-DD]', 'Guaiacol, puriss., 99%', 'WLN: QR BO1', 'DSSTox_RID_77552', '3-methoxy-4-hydroxy benzene', 'DSSTox_GSID_24853', 'SCHEMBL21626', 'ghl.PD_Mitscher_leg0.900', 'guaiacol (liquid) extra pure', 'Guaiacol, oxidation indicator', 'FEMA No 2532', 'MLS001055375', 'NSC3815', 'Guaiacol, natural, >=99%, FG', 'HMS2089D18', 'HMS2233P04', 'HMS3372N11', 'HMS3715E11', 'Pharmakon1600-01506165', 'BCP27082', 'CS-D1347', 'HY-N1380', 'STR03604', 'Tox21_111031', 'Tox21_201136', 'Tox21_202990', 'Tox21_400004', 'BDBM50240369', 'NSC760376', 's3872', 'AKOS000118831', 'CCG-214035', 'DB11359', 'NSC-760376', 'PB43791', 'PS-3252', 'Guaiacol, SAJ first grade, >=98.0%', 'NCGC00090827-01', 'NCGC00090827-03', 'NCGC00090827-05', 'NCGC00090827-06', 'NCGC00090827-07', 'NCGC00258688-01', 'NCGC00260535-01', 'AC-34997', 'Guaiacol, Vetec(TM) reagent grade, 98%', 'SMR000059155', 'SY048708', 'CAS-8021-39-4', 'M0121', 'NS00010812', 'EN300-19498', 'C01502', 'D00117', 'F70227', '2-Methoxyphenol;o-Methoxyphenol;2-Hydroxyanisole', 'AB00876226-06', 'AB00876226_07', 'A843426', 'Q412403', 'Q-100002', 'SR-01000838056-2', 'SR-01000838056-3', 'F2173-0425', 'Guaiacol, European Pharmacopoeia (EP) Reference Standard', 'Z104474028', 'Guaiacol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H', 'Guaiacol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Hydroxyanisole', 'Creosote', 'Creosote, beechwood', 'Nat.Guaiacol', '1- hydroxy-2-methoxybenzene', 'STL281868', 'DB-024854', 'FT-0626815', 'FT-0671312', 'guaiacol', 'Guaiacol', '90-05-1']	124.052429	0.4759799999999999	missing	mcebio	pluskal_mce_1D2_L15_id
YDGMGEXADBMOMJ-LURJTMIESA-N	YDGMGEXADBMOMJ	CN(C)C(N)=NCCCC(N)C(=O)O	CN(C)C(N)=NCCC[C@H](N)C(=O)O	N,N-dimethylarginine	"['N,N-dimethylarginine', 'ADMA', '30315-93-6', 'Dimethyl-L-arginine', 'Asymmetric dimethylarginine', 'NG,NG-dimethyl-L-arginine', 'N(G)-Dimethylarginine', '(S)-2-Amino-5-(3,3-dimethylguanidino)pentanoic acid', 'N(G),N(G)-Dimethylarginine', 'Guanidino-N,N-dimethylarginine', 'N(G1),N(G1)-Dimethylarginine', 'NG,NG-dimethylarginine', 'N(5)-((Dimethylamino)iminomethyl)-L-ornithine', 'L-NG,NG-dimethylarginine', 'N(omega),N(omega)-dimethyl-L-arginine', '(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid', '63CV1GEK3Y', 'CHEBI:17929', '65005-57-4', '(2S)-2-amino-5-[(amino-dimethylamino-methylidene)amino]pentanoic acid', 'NG,NG-DIMETHYLARGININE HYDROCHLORIDE', 'L-Ornithine, N5-((dimethylamino)iminomethyl)-', '(2S)-2-amino-5-(1,1-dimethylcarbamimidamido)pentanoic acid', 'Lopac-D-4268', 'UNII-63CV1GEK3Y', '(2S)-2-amino-5-{[amino(dimethylamino)methylidene]amino}pentanoic acid', 'NG-dimethylarginine', 'n-n-dimethylarginine', 'L-Ornithine, N5-[(dimethylamino)iminomethyl]-', 'Assymetric Dimethylarginine', 'asymmetrical-dimethylarginine', 'Lopac0_000388', 'N(5)-[(dimethylamino)(imino)methyl]-L-ornithine', 'ADMA, 3', '2-amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid', 'SCHEMBL196828', 'Assymetric Dimethyl-L-arginine', 'CHEMBL457530', 'GTPL5229', 'SCHEMBL12094101', 'BDBM92901', 'Nomega,Nomega-Dimethyl-L-arginine', 'DTXSID401017725', 'Asymmetric Dimethylarginine (ADMA)', ""Nomega,Nomega'-Dimethyl-L-arginine"", 'HSCI1_000241', 'MFCD00038406', 'AKOS026674196', 'AKOS030240986', 'CCG-204482', 'DB01686', 'SDCCGSBI-0050375.P002', 'NCGC00015343-01', 'NCGC00162138-01', 'NCGC00162138-02', 'HY-113216', 'OMEGA-N,OMEGA-N-DIMETHYL-L-ARGININE', 'CS-0059330', 'N5-[(Dimethylamino)iminomethyl]-L-ornithine', 'NS00068530', 'N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine', 'N~5~-(N,N-dimethylcarbamimidoyl)-L-ornithine', 'C03626', 'F16326', 'N5-[(dimethylamino)(imino)methyl]-L-ornithine', 'A897915', 'Q752685', '(S)-2-Amino-5-(3,3-dimethylguanidino)pentanoicacid', '2-amino-5-(amino-dimethylamino-methylidene)amino-pentanoate', ""(2S)-2-amino-5-(N',N'-dimethylcarbamimidamido)pentanoic acid"", '(2S)-2-amino-5-{[(dimethylamino)(imino)methyl]amino}pentanoic acid', 'NG,NG-DIMETHYL-L-ARGININE DIHYDROCHLORIDE', 'n,n-dimethyl-l-arginine', 'N,N-dimethylarginine', 'Asymmetric dimethylarginine', '30315-93-6']"	202.142976	-0.9451999999999978	both	mcebio	pluskal_mce_1D2_L15_id
FMTLOAVOGWSPEF-KJRPADTMSA-N	FMTLOAVOGWSPEF	CC12CCC(O)CC1CCC1C2C(O)CC2(C)C(c3coc(=O)cc3)CCC12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3coc(=O)cc3)CC[C@]12O	Gamabufotalin	['Gamabufotalin', '465-11-2', 'Gamabufagin', 'Gamabufogenin', 'Gammabufotalin', '5-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one', '5HH3KM165O', 'CHEBI:80826', 'NSC-90384', 'Gamabufalin', 'UNII-5HH3KM165O', 'NSC 90384', 'GAMABUFOTALIN [MI]', 'SCHEMBL866038', 'CHEMBL465318', 'DTXSID40878664', '3-beta,11-alpha,14-Trihydroxy-5-beta-bufa-20,22-dienolide', 'HY-N0883', 'NSC90384', 'MFCD01740822', 'AKOS030526148', 'CS-3701', 'NCGC00485918-01', 'AC-34676', 'AS-77298', 'C16962', 'A827057', 'Q-100490', 'Q27149869', '5.beta.-Bufa-20, 3.beta.,11.alpha.,14-trihydroxy-', '5beta-Bufa-20,22-dienolide, 3beta,11alpha,14-trihydroxy-', '5-beta-BUFA-20,22-DIENOLIDE, 3-beta,11-alpha,14-TRIHYDROXY-', 'Bufa-20, 3,11,14-trihydroxy-, (3.beta.,5.beta.,11.alpha.)-', 'Bufa-20,22-dienolide, 3,11,14-trihydroxy-, (3-beta,5-beta,11-alpha)-', '(3.BETA.,5.BETA.,11.ALPHA.)-3,11,14-TRIHYDROXYBUFA-20,22-DIENOLIDE', 'Gamabufotalin', 'Gamabufotalin', '465-11-2']	402.240624	4.057880000000004	both	mcebio	pluskal_mce_1D2_L15_id
FFYNAVGJSYHHFO-UHFFFAOYSA-N	FFYNAVGJSYHHFO	COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1	COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1	Sarpogrelate	['Sarpogrelate', '125926-17-2', 'Sarpogrelate [INN]', 'Sarpogrelate (INN)', '4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid', '19P708E787', 'CHEMBL541829', 'UNII-19P708E787', 'NCGC00167489-01', 'NCGC00167489-03', 'SCHEMBL49197', 'GTPL210', 'CHEMBL52939', 'SARPOGRELATE [WHO-DD]', 'DTXSID7048328', 'CHEBI:135697', 'BCP08179', 'BDBM50093789', 'AKOS005563803', 'DB12163', 'NCGC00167489-02', 'HY-10563', 'CS-0002654', 'LS-187,118', 'D08508', 'Q44931', 'L000858', 'SR-01000883998', 'J-513134', 'SR-01000883998-1', '(+-)-2-(Dimethylamino)-1-((o-(m-methoxyphenethyl)phenoxy)methyl)ethyl hydrogen succinate', '(- )-2-(Dimethylamino)-1-((o-(m-methoxyphenethyl)phenoxy)methyl)ethyl hydrogen succinate.', '4-(1-(dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yloxy)-4-oxobutanoic acid', '4-((1-(Dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yl)oxy)-4-oxobutanoic acid', '4-(1-(2-(3-METHOXYPHENETHYL)PHENOXY)-3-(DIMETHYLAMINO)PROPAN-2-YLOXY)-4-OXOBUTANOIC ACID SARPOGRELATE', '4-[1-dimethylamino-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid', 'BUTANEDIOIC ACID, MONO(2-(DIMETHYLAMINO)-1-((2-(2-(3-METHOXYPHENYL)ETHYL)PHENOXY)METHYL)ETHYL) ESTER', 'Succinic acid mono-(2-dimethylamino-1-{2-[2-(3-methoxy-phenyl)-ethyl]-phenoxymethyl}-ethyl) ester; hydrochloride', 'STK631325', '4-{[1-(dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid', 'FT-0712621', 'Butanedioic acid,1-[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl]ester', '135159-51-2', 'Sarpogrelate (hydrochloride)', 'sarpogrelate hydrochloride', 'Sarpogrelate HCl', 'Anplag', 'MCI-9042', 'Mci 9042', 'Sarpogrelate hydrochloride [JAN]', 'Sarpogrelatehydrochloride', 'FQN8N8QP1B', 'C24H32ClNO6', '4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride', 'DTXSID8046662', 'CAS-135159-51-2', '4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid hydrochloride', 'Butanedioic acid 1-[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl] ester hydrochloride', 'Butanedioic acid, mono(2-(dimethylamino)-1-((2-(2-(3-methoxyphenyl)ethyl)phenoxy)methyl)ethyl) ester, hydrochloride, (+-)-', 'DTXCID6026662', 'UNII-FQN8N8QP1B', 'Anplag (TN)', 'MFCD00887582', 'DSSTox_RID_81804', 'DSSTox_GSID_46662', 'SCHEMBL120568', 'CHEBI:32122', 'AMY8866', 'Sarpogrelate hydrochloride- Bio-X', 'Sarpogrelate hydrochloride (JP17)', 'BCP07360', 'Tox21_112490', 's3706', 'AKOS015889582', 'Tox21_112490_1', 'AC-1598', 'CCG-269415', 'KS-5244', '(+/-)-SARPOGRELATE HYDROCHLORIDE', 'BS164394', 'HY-10564', 'SARPOGRELATE HYDROCHLORIDE [WHO-DD]', 'LS-187118', 'Sarpogrelate hydrochloride, >=98% (HPLC)', 'FT-0602637', 'SARPOGRELATE HYDROCHLORIDE, (+/-)-', 'D01624', 'A806893', 'J-006654', 'Q27278133', '4-((1-(dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yl)oxy)-4-oxobutanoic acid HCl', '4-(1-(dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yloxy)-4-oxobutanoic acid hydrochloride', '4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxidanylidene-butanoic acid hydrochloride', '4-{[1-(dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid hydrochloride', 'BUTANEDIOIC ACID, 1-(2-(DIMETHYLAMINO)-1-((2-(2-(3-METHOXYPHENYL)ETHYL)PHENOXY)METHYL)ETHYL) ESTER, HYDROCHLORIDE (1:1)', 'Butanedioic acid, mono(2-(dimethylamino)-1-((2-(2-(3-methoxyphenyl)ethyl)phenoxy)methyl)ethyl) ester, hydrochloride', 'BUTANEDIOIC ACID, MONO(2-(DIMETHYLAMINO)-1-((2-(2-(3-METHOXYPHENYL)ETHYL)PHENOXY)METHYL)ETHYL) ESTER, HYDROCHLORIDE, (+/-)-', 'Succinic acid mono-(1-dimethylaminomethyl-2-(2-[2-(3-methoxyphenyl)ethyl]phenoxy)ethyl) ester hydrochloride', 'Sarpogrelate', 'Sarpogrelate (hydrochloride)', '135159-51-2']	429.215138	2.1631599999999995	both	mcebio	pluskal_mce_1D2_L15_id
ZIYVHBGGAOATLY-UHFFFAOYSA-N	ZIYVHBGGAOATLY	CC(C(=O)O)C(=O)O	CC(C(=O)O)C(=O)O	Methylmalonic acid	['Methylmalonic acid', '516-05-2', '2-Methylmalonic acid', '2-Methylpropanedioic acid', 'Isosuccinic acid', 'methylmalonate', 'Propanedioic acid, methyl-', '1,1-Ethanedicarboxylic acid', 'Malonic acid, methyl-', 'methylpropanedioic acid', 'METHYL MALONIC ACID', 'CHEBI:30860', 'MFCD00002656', '2-methyl-propanedioic acid', '8LL8S712J7', 'Methylpropanedioic acid;Methylmalonate', 'NSC-25201', 'methylpropanedioate', '1215348-94-9', 'SMR000857347', '2-Methylpropanedioicacid', 'EINECS 208-219-5', 'NSC 25201', 'BRN 1756084', 'Isosuccinate', 'methyl-Malonate', 'UNII-8LL8S712J7', 'AI3-19472', '2-Methylmalonate', '2-Methylmalonicacid', 'methyl-Malonic acid', 'methyl-Propanedioate', '2-methyl-malonic acid', 'alpha-methylmalonic acid', 'methyl-Propanedioic acid', '1,1-Ethanedicarboxylate', 'Methylmalonic acid, 99%', 'bmse000398', 'WLN: QV1VO1', 'SCHEMBL27766', '4-02-00-01932 (Beilstein Handbook Reference)', 'MLS001335865', 'MLS001335866', 'GTPL9633', 'CHEMBL1232416', 'DTXSID00199549', 'HMS2230A22', 'HMS3869I13', 'Propanedioic acid, methyl- (9CI)', 'BCP22931', 'NSC25201', 'STR03479', 'AC1639', 'BBL027393', 'BDBM50038341', 'LMFA01170118', 's3683', 'STL373471', 'PROPANEDIOIC ACID, 2-METHYL-', 'AKOS009157181', 'CCG-266070', 'DB04183', 'NCGC00247049-01', 'SY006109', 'HY-103395', 'CS-0027817', 'M0568', 'NS00015152', 'EN300-53151', 'C02170', 'Q239598', '2-Methylmalonic acid 100 microg/mL in Acetonitrile', 'Z787653408', '166A2535-D607-4D47-956D-8FC6A1EA3B08', 'InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8', 'Methylmalonic acid-[13C4]', 'FT-0655314', 'FT-0671897', 'Methylpropanedioic acid; Methylmalonate', 'Methylmalonic acid', 'Methylmalonic acid', '516-05-2']	118.026609	-0.2082999999999999	missing	mcebio	pluskal_mce_1D2_L16_id
ALSKYCOJJPXPFS-BBRMVZONSA-N	ALSKYCOJJPXPFS	COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1	CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1	Dihydro-beta-erythroidine	"['Dihydro-beta-erythroidine', 'DHbetaE', '23255-54-1', 'B-Idroeritroidina [Italian]', 'Dihydro-|A-erythroidine', 'beta-ERYTHROIDINE, DIHYDRO-', 'NSC 9965', 'ERYTHROIDINE, BETA, DIHYDRO-', 'BRN 0036193', 'CHEMBL293950', 'RBN56W7U63', 'CHEBI:34705', 'NSC-9965', ""(4bs,6s)-6-Methoxy-1,4,6,7,9,10,12,13-Octahydro-3h,5h-Pyrano[4',3':3,4]pyrido[2,1-I]indol-3-One"", 'B-Idroeritroidina', 'CHEMBL1319741', '(1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),13-dien-4-one', 'beta Erythroidine, Dihydro', 'dhbe', 'UNII-RBN56W7U63', '1328-90-1', '16(15H)-Oxaerythrinan-15-one, 1,6-didehydro-14,17-dihydro-3-methoxy-, (3beta)-', '16(5H)-Oxaerythrinan-15-one, 1,6-didehydro-14,17-dihydro-3-methoxy-, (3-beta)-', 'Lopac0_000468', '4-27-00-03544 (Beilstein Handbook Reference)', 'SCHEMBL317486', 'GTPL4006', 'DIHYDRO-.BETA.-ERYTHROIDINE', 'BDBM50143313', 'BDBM50446501', 'HY-N10497', 'CCG-204560', 'SDCCGSBI-0050453.P002', '2,7-DIHYDRO-.BETA.-ERYTHROIDINE', 'NCGC00161401-01', 'NCGC00161401-02', 'NCGC00161401-03', 'NCGC00185993-01', 'DIHYDRO-.BETA.-ERYTHROIDINE [MI]', 'CS-0568613', 'Q27077042', '3beta-methoxy-14,17-dihydro-16-oxa-erythrin-1(6)-en-15-one', ""(12S,13aS)-12-Methoxy-1,4,5,6,9,11,12,13-octahydro-8H-pyrano[4'',3'':3,4]pyrido[2,1-i]indol-2-one"", '(1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),13-dien-4-one', '(2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one', '1H,12H-BENZO(I)PYRANO(3,4-G)INDOLIZIN-12-ONE, 2,3,5,6,8,9,10,13-OCTAHYDRO-2-METHOXY-, (2S,13BS)-', '29734-68-7', 'Dihydro-β-erythroidine (hydrobromide)', 'Dihydro-beta-erythroidine hydrobromide', 'MLS002172468', 'NS1U03GC05', '(1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),13-dien-4-one;hydrobromide', 'Dihydro-|A-erythroidine (hydrobromide)', '(2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one hydrobromide', ""1H,12H-Pyrano[4',3':3,4]pyrido[2,1-i]indol-12-one, 2,3,5,6,8,9,10,13-octahydro-2-methoxy-, hydrobromide (1:1), (2S,13bS)-"", '(2S,13BS)-2-METHOXY-2,3,5,6,8,9,10,13-OCTAHYDRO-1H,12H-BENZO[I]PYRANO[3,4-G]INDOLIZIN-12-ONEHYDROBROMIDE', 'UNII-NS1U03GC05', 'Dihydro-beta-erythroidine hydrogen bromide', 'DH?E', 'EU-0100468', 'beta-ERYTHROIDINE, DIHYDRO-, HYDROBROMIDE', 'SCHEMBL1320306', 'DTXSID80952179', 'CHEBI:182188', 'Dihydro--erythroidine hydrobromide', 'Dihydro-b-erythroidine hydrobromide', 'Dihydro-?-erythroidine hydrobromide', 'Tox21_500468', 'AKOS024457064', 'LP00468', 'Dihydro-beta-erythroidine (hydrobromide)', 'NCGC00093880-01', 'NCGC00261153-01', 'BD162627', 'MS-25571', 'SMR001254098', 'HY-107670', 'CS-0029149', 'DIHYDRO-.BETA.-ERYTHROIDINE HYDROBROMIDE', '2,7-DIHYDRO-.BETA.-ERYTHROIDINE HYDROBROMIDE', 'DIHYDRO-.BETA.-ERYTHROIDINE HYDROBROMIDE [MI]', 'Q27285025', '3beta-1,6-Didehydro-14,17-dihydro-3-methoxy-16(15H)-oxaerythrinan-15-one hydrobromide', '1H,12H-BENZO(I)PYRANO(3,4-G)INDOLIZIN-12-ONE, 2,3,5,6,8,9,10,13-OCTAHYDRO-2-METHOXY-, HYDROBROMIDE, (1:1), (2S,13BS)-', 'DHβE (hydrobromide)', 'Dihydro-beta-erythroidine', 'Dihydro-β-erythroidine (hydrobromide)', '29734-68-7']"	275.152144	1.8133	positive	mcebio	pluskal_mce_1D2_L16_id
BGLPECHZZQDNCD-UHFFFAOYSA-N	BGLPECHZZQDNCD	CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1	CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1	Cerdulatinib	['Cerdulatinib', '1198300-79-6', 'Cerdulatinib (PRT062070)', 'Cerdulatinib [INN]', 'PRT062070', 'UNII-D1LXQ45S1O', 'D1LXQ45S1O', '4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide', 'PRT-062070', 'Cerdulatinib (PRT2070)', '4-(Cyclopropylamino)-2-((4-(4-(ethanesulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide', '4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)-1-piperazinyl)phenyl)amino)-', 'CHEMBL4116008', 'RVT-502', 'PRT-2070', 'PRT 062070', '4-(cyclopropylamino)-2-({4-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide', 'PRT2070', 'CERDULATINIB [WHO-DD]', 'SCHEMBL736734', 'GTPL8957', 'DTXSID001115521', 'BCP10681', 'EX-A2143', 'YXB30079', 'BDBM50468574', 'NSC800071', 'NSC825827', 's3566', 'AKOS026750510', 'CS-3329', 'DB15499', 'NSC-800071', 'NSC-825827', 'SB16931', 'Cerdulatinib; PRT062070; PRT2070', 'NCGC00386415-04', '4-(cyclopropylamino)-2-(4-(4-(ethylsulfonyl)piperazin-1-yl)phenylamino)pyrimidine-5-carboxamide', 'AC-30243', 'AS-56368', 'HY-15999', 'FT-0741914', 'C71670', 'Q27075860', 'PRT2070; PRT-2070; PRT 2070; PRT-062070; PRT 062070; PRT062070', 'S5I', 'DA-34986', 'A14147', '1369761-01-2', 'Cerdulatinib (hydrochloride)', 'Cerdulatinib hydrochloride', 'Cerdulatinib HCl', 'Cerdulatinib HCl salt', 'RVT-502 hydrochloride', 'L1KRM66Y4X', 'Cerdulatinib (PRT062070, PRT2070)', '4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride', 'Cerdulatinib(PRT-062070; PRT2070)', '4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide (hydrochloride)', '5-Pyrimidinecarboxamide, 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)-1-piperazinyl)phenyl)amino)-, hydrochloride (1:1)', 'PRT2070 hydrochloride', 'UNII-L1KRM66Y4X', 'PRT062070 hydrochloride', 'CHEMBL3991929', 'Cerdulatinib HCl pound>>PRT2070', 'BCP25893', 'HY-15999A', 's7634', 'CCG-269563', 'AC-35809', 'BS-15309', 'CS-0010193', 'A14210', 'C72485', 'PRT062070 hydrochloride;PRT2070 hydrochloride', 'A902985', '4-(Cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide hydrochloride', '4-(cyclopropylamino)-2-[[4-[4-(ethylsulfonyl)-1-piperazinyl]phenyl]amino]-5-pyrimidinecarboxamide,hydrochloridePRT-062070; PRT2070;Cerdulatinib Hydrochloride', 'PRT062070 (hydrochloride); PRT2070 (hydrochloride)', 'Cerdulatinib', 'Cerdulatinib (hydrochloride)', '1369761-01-2']	445.189609	-0.2120499999999976	positive	mcebio	pluskal_mce_1D2_L16_id
MUIPLRMGAXZWSQ-UHFFFAOYSA-N	MUIPLRMGAXZWSQ	CCn1cnc2c(N)ncnc21	CCn1cnc2c(N)ncnc21	9-Ethyladenine	['9-Ethyladenine', '2715-68-6', '9-ethyl-9h-purin-6-amine', '9H-Purin-6-amine,9-ethyl', '9-ethyl adenine', '9-Ethyl-9H-purin-6-ylamine', '9H-Purin-6-amine, 9-ethyl-', 'N9-Ethyladenine', 'Adenine, 9-ethyl-', '9-ethylpurin-6-amine', 'CHEMBL304009', '9H-Purin-6-amine,9-ethyl-', '9-Ethyl-9H-adenine', 'N9 -ethyladenine', '2EC', 'NSC 14580', '6-Amino-9-ethylpurine', '(9-ethylpurin-6-yl)amine', 'SCHEMBL1924594', 'DTXSID50181616', 'MUIPLRMGAXZWSQ-UHFFFAOYSA-N', 'CAA71568', 'NSC14580', 'BDBM50009681', 'MFCD00037989', 'NSC-14580', 'AKOS012922847', 'FD13051', 'AS-48885', 'PD093826', 'DB-318500', 'HY-119413', 'CS-0068117', 'EN300-1253222', 'A877012', 'Q27452930', '9-Ethyladenine', '9-Ethyladenine', '2715-68-6']	163.085795	-0.3806300000000002	positive	mcebio	pluskal_mce_1D2_L16_id
AZYDQCGCBQYFSE-UHFFFAOYSA-N	AZYDQCGCBQYFSE	CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1	CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1	4-CMTB	['4-CMTB', '300851-67-6', '2-(4-chlorophenyl)-3-methyl-N-(thiazol-2-yl)butanamide', '2-(4-chlorophenyl)-3-methyl-N-(1,3-thiazol-2-yl)butanamide', 'CHEMBL610463', '4-Chloro-alpha-(1-methylethyl)-N-2-thiazolyl-benzeneacetamide', 'Enamine_000061', 'Oprea1_875848', 'MLS001018069', 'GTPL5500', 'SCHEMBL16369644', 'cid_4307629', 'CHEBI:113043', 'HMS1394C17', 'HMS2644I21', 'HY-P1125', '(+/-)-4-CMTB', 'BDBM50305973', 'MFCD02666163', 'AKOS001033996', 'AKOS016375538', '4-CMTB, >=98% (HPLC)', 'BS-16905', 'SMR000354300', 'CS-0027973', 'EN300-1262807', 'SR-01000025543', 'SR-01000025543-1', 'Q27073758', 'Z28173527', '4-chloro-alpha-(1-methylethyl)-N-2-thiazolylbenzeneacetamide', '(S)-2-(4-chlorophenyl)-3-methyl-N-(thiazol-2-yl)butanamide', '4-chloro-?-(1-methylethyl)-N-2-thiazolylbenzeneacetamide', '4-CMTB', '4-CMTB', '300851-67-6']	294.059362	3.739480000000002	both	mcebio	pluskal_mce_1D2_L16_id
ZRTQSJFIDWNVJW-OWBHPGMISA-N	ZRTQSJFIDWNVJW	N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1	N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1	(Z)-Lanoconazole	['(Z)-Lanoconazole', 'DTXSID6046428', 'DTXCID4026428', '101529-65-1', 'CAS-101530-10-3', 'NCGC00164544-01', 'SCHEMBL37065', 'SCHEMBL342636', 'CHEMBL2357744', '[4-(2-Chloro-phenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile', 'Tox21_112173', 'Tox21_112173_1', 'AT35537', 'NCGC00164544-02', 'A800400', '(Z)-2-[4-(2-Chlorophenyl)-1,3-dithiolane-2-ylidene]-2-(1-imidazolyl)acetonitrile', '(Z)-Lanoconazole', '(Z)-Lanoconazole', None]	319.000467	4.352770000000002	positive	mcebio	pluskal_mce_1D2_L16_id
CNVZJPUDSLNTQU-SEYXRHQNSA-N	CNVZJPUDSLNTQU	CCCCCCCCCCCC=CCCCCC(=O)O	CCCCCCCCCCC/C=C\CCCCC(=O)O	PETROSELINIC ACID	['PETROSELINIC ACID', '593-39-5', '(Z)-Octadec-6-enoic acid', 'cis-6-Octadecenoic acid', 'Petroselic acid', '(6Z)-6-Octadecenoic acid', '6-Octadecenoic acid, (Z)-', '6-octadecylenic acid', 'Petroselinsaeure', '5-heptadecylene-1-carboxylic acid', 'Petroseleninsaeure', 'Octadec-6c-ensaere', 'cis-petroselinic acid', '6Z-octadecenoic acid', '(6Z)-petroselinic acid', '(6Z)-Octadecenoic acid', 'cis-octadec-6-enoic acid', '(Z)-6-octadecenoic acid', 'delta-5-octadecylenic acid', 'C18:1n-12', '(6Z)-octadec-6-enoic acid', 'cis-omega-12-octadecenoic acid', 'cis-Delta(6)-octadecenoic acid', 'CHEBI:28194', '3A10DOC461', 'MFCD00046561', '6-Octadecenoic acid, (6Z)-', 'UNII-3A10DOC461', 'EINECS 209-789-8', 'AI3-36446', 'bmse000852', 'cis- -6-Octadecenoic acid', 'SCHEMBL93332', 'Octadecenoic acid, 6-(Z)-', 'PETROSELINIC ACID [MI]', '(6Z)-6-Octadecenoic acid #', 'CHEMBL3139878', 'DTXSID301026575', 'Petroselinic acid, >=99%, powder', 'LMFA01030066', 'Petroselinic acid, analytical standard', 'AKOS024257458', 'CIS-.DELTA.6-OCTADECENOIC ACID', 'HY-113362', 'CS-0062298', 'NS00042695', 'O0009', 'CIS-5-HEPTADECYLENE-1-CARBOXYLIC ACID', 'C08363', 'A935033', 'Q2080732', '0DA8F903-431D-46A3-A3AC-0E0BE12DC1EE', '18:1(N-12)', '4I1', 'Petroselinic acid; Petroselic acid; 5-heptadecylene-1-carboxylic acid; delta-5-octadecylenic acid; cis-6-octadecenoic acid; C18:1n-12', 'PETROSELINIC ACID', 'Petroselinic acid', '593-39-5']	282.25588	6.108500000000007	missing	mcebio	pluskal_mce_1D2_L16_id
YBHILYKTIRIUTE-UHFFFAOYSA-N	YBHILYKTIRIUTE	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	berberine	['berberine', '2086-83-1', 'Umbellatine', 'Berberin', 'Berbericine', 'Majarine', 'Thalsine', 'Umbellatin', 'Berberone', '0I8Y3P32UF', 'CHEBI:16118', 'EINECS 218-229-1', 'BRN 3570374', 'UNII-0I8Y3P32UF', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'DTXSID9043857', '9,10-Dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetrahydroberbinium', 'Berberal', '9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', '16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene', 'BERBERINE (MART.)', 'BERBERINE [MART.]', 'BERBINIUM, 7,8,13,13a-TETRAHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-', 'inverted exclamation markY97%', 'Berberine hydrogen sulfate', 'CHEMBL12089', '5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', '9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium', '5,6-DIHYDRO-9,10-DIMETHOXY-1,3-BENZODIOXOLO(5,6-A)BENZO(G)QUINOLIZINIUM', '5,6-DIHYDRO-9,10-DIMETHOXYBENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZINIUM', '9,10-DIMETHOXY-5,6-DIHYDRO(1,3)DIOXOLO(4,5-G)ISOQUINO(3,2-A)ISOQUINOLIN-7-IUM', 'GNF-PF-4545', 'BER', 'NSC646666', 'NCGC00016526-02', 'NCGC00016526-07', 'CAS-633-65-8', 'Berbinium', 'berberine dimer', 'Coptis rhizome', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenebis(oxy))berbinium', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium', 'C20H18NO4', 'Umbellatine (6CI)', 'Spectrum_001110', 'ST055798', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, chloride', 'BERBERINE [MI]', 'Prestwick0_000586', 'Prestwick1_000586', 'Prestwick2_000586', 'Prestwick3_000586', 'Spectrum2_000894', 'Spectrum3_000618', 'Spectrum4_000785', 'Spectrum5_001458', 'BERBERINE [VANDF]', 'UPCMLD-DP032', 'NCIMech_000354', 'BERBERINE [WHO-DD]', 'SCHEMBL25632', 'BSPBio_000432', 'BSPBio_002156', 'KBioGR_001230', 'KBioSS_001590', 'cid_12456', 'DivK1c_000265', 'SPBio_000708', 'SPBio_002651', 'BPBio1_000476', 'CHEMBL295124', 'MEGxp0_001923', 'DTXCID7023857', 'UPCMLD-DP032:001', 'ACon1_001957', 'BCBcMAP01_000112', 'GTPL11353', 'KBio1_000265', 'KBio2_001590', 'KBio2_004158', 'KBio2_006726', 'KBio3_001656', 'NINDS_000265', 'YBHILYKTIRIUTE-UHFFFAOYSA-N', '34MD1011DM', 'HMS3561D13', 'HY-N0716', 'AC-117', 'BDBM50203126', 'CCG-35898', 'MFCD01175817', 's9046', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)berbinium', 'AKOS002141363', 'DB04115', 'SDCCGMLS-0066718.P001', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', 'IDI1_000265', 'SMP1_000298', 'NCGC00016526-01', 'NCGC00016526-03', 'NCGC00016526-04', 'NCGC00016526-05', 'NCGC00016526-06', 'NCGC00016526-08', 'NCGC00016526-11', 'NCGC00016526-13', 'NCGC00091896-03', 'NCI60_001050', 'NCI60_001224', 'NCI60_004319', 'SY232626', 'SBI-0051613.P002', 'BERBERINE (CONSTITUENT OF GOLDENSEAL)', 'CS-0009734', 'FT-0603587', 'NS00009669', 'C00757', 'A904183', 'Q176525', 'BERBERINE (CONSTITUENT OF GOLDENSEAL) [DSC]', 'Q-200701', 'Q-200702', 'SR-01000711827-5', 'BRD-K14796088-003-06-0', 'BRD-K14796088-003-17-7', 'Benzylpenicillin benzathine, Antibiotic for Culture Media Use Only', '5,6-dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-', '3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrido[2,1-a]isoquinolin-5-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium', '9,10-Dimethoxy-5,6-dihydro-7lambda~5~-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy- (9CI)', '16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium chloride', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium; chloride', 'InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+', 'Berbamine sulphate acid', 'BBL029198', 'STK870320', 'DB-050153', '3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-{2-[(4-methylphenyl)sulfonyl]ethyl}-1,2,4-oxadiazole', '633-65-8', 'Berberine (chloride)', 'berberine chloride', 'Berberine hydrochloride', 'Natural Yellow 18', 'Berberinium chloride', 'Benzodioxide', 'Berberine HCl', 'Berberinum', 'NSC-163088', 'Berberin  hydrochloride', '9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride', 'MFCD00011939', 'UOT4O1BYV8', 'NSC-646666', 'MLS002702530', 'Natural Yellow 18 (chloride)', 'DTXSID8024602', 'CHEBI:31271', 'NSC163088', '633-65-8 (CHLORIDE)', '5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium chloride', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride', 'DTXCID404602', 'Berberinium chloride hydrate', 'Berberine chloride [JAN]', '16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium chloride', 'SMR001233240', 'Berberine chloride form', 'SR-01000711827', 'EINECS 211-195-9', 'UNII-UOT4O1BYV8', 'NSC 163088', 'Berberine chloride, primary pharmaceutical reference standard', 'AI3-61834', 'CCRIS 8656', '5,6-DIHYDRO-9,10-DIMETHOXYBENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZINIUM CHLORIDE', 'Prestwick_91', 'NSC 646666', 'dimethoxy[?] chloride', 'Berberine chloride (TN)', 'BERBERINUM [HPUS]', 'Berberine Hydrochloride,(S)', 'MLS002153890', 'SCHEMBL153906', 'SPECTRUM1500811', 'HMS500N07', 'CHEBI: 16118', 'HMS1569F14', 'HMS1921I18', 'HMS2096F14', 'HMS2210A06', 'HMS2235H16', 'HMS3336C05', 'HMS3373L14', 'HMS3655F20', 'Pharmakon1600-01500811', 'BERBERINE CHLORIDE [USP-RS]', 'Tox21_110474', 'Tox21_200348', 'AC-118', 'CCG-39622', 'NSC757795', 's2271', 'AKOS007930622', 'Tox21_110474_1', 'CS-3214', 'KS-5294', 'NSC-757795', '5,6-Dihydro-9,10-dimethoxybenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium chloride hydrate', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium,5,6-dihydro-9,10-dimethoxy-, chloride', 'BERBERINE HYDROCHLORIDE [WHO-DD]', 'NCGC00091896-01', 'NCGC00094858-01', 'NCGC00094858-02', 'NCGC00257902-01', '16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride', 'HY-18258', 'SY076593', 'CAS: 638-65-8', 'B0450', 'FT-0622874', 'SW196403-2', 'EN300-116212', 'A834344', 'Berberine chloride hydrate, technical, >=90% (AT)', 'Q-100261', 'Q-100731', 'SR-01000711827-4', 'SR-01000711827-6', 'Z1494829513', 'Berberine chloride, British Pharmacopoeia (BP) Reference Standard', 'Berberine chloride, European Pharmacopoeia (EP) Reference Standard', 'Benzo[g]-1,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride', 'Berberine chloride, United States Pharmacopeia (USP) Reference Standard', '5,6-dihydro-9,10-dimethoxy-1,3-benzodioxolo[5,6-a]benzo[g]quinolizinium chloride (1:1)', 'Berberine Chloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Berbinium,8,13,13a-tetradehydro-9.10-dimethoxy-2,3-(methylene dioxy)-, chloride', '16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15(20),16,18-octaen-13-ylium chloride', '9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-iumchloride', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride (1:1)', 'berberine', 'Berberine (chloride)', '633-65-8']	336.123034	0.38351	positive	mcebio	pluskal_mce_1D2_L16_id
ZTHYODDOHIVTJV-UHFFFAOYSA-N	ZTHYODDOHIVTJV	CCCOC(=O)c1cc(O)c(O)c(O)c1	CCCOC(=O)c1cc(O)c(O)c(O)c1	propyl gallate	['propyl gallate', '121-79-9', 'Propyl 3,4,5-trihydroxybenzoate', 'N-Propyl gallate', 'Tenox PG', 'Progallin P', 'Gallic acid, propyl ester', 'Nipagallin P', 'Gallic acid propyl ester', '3,4,5-Trihydroxybenzoic acid propyl ester', 'NIPA 49', 'Benzoic acid, 3,4,5-trihydroxy-, propyl ester', 'n-Propyl 3,4,5-trihydroxybenzoate', 'FEMA No. 2947', '3,4,5-Trihydroxybenzene-1-propylcarboxylate', 'Gallic acid n-propyl ester', 'Propylester kyseliny gallove', 'n-Propyl ester of 3,4,5-trihydroxybenzoic acid', 'NSC 2626', '3,4,5-Trihydroxybenzoic acid, propyl ester', 'NCI-C505888', '3,4,5-Trihydroxybenzoic acid n-propyl ester', 'Nipanox S 1', 'Propyl gallate (NF)', 'Propyl gallate [NF]', 'Gallic acid-propyl ester', 'NSC-2626', 'Propyl gallate (e 310)', 'CHEMBL7983', 'Gallic acid, n-propyl ester', 'E310', '8D4SNN7V92', 'INS NO.310', 'DTXSID5021201', 'CHEBI:10607', 'INS-310', 'NSC2626', 'Anhydrous propyl gallate (e 310)', 'MFCD00002196', 'NCGC00164234-01', 'E-310', 'DTXCID901201', 'Gallate, Propyl', 'Pro gallin P', 'CAS-121-79-9', 'CCRIS 541', 'HSDB 591', 'n-Propyl-3,4,5-Trihydroxybenzoate', 'EINECS 204-498-2', 'Propylester kyseliny gallove [Czech]', 'UNII-8D4SNN7V92', 'Propyl galiate', 'AI3-17136', 'l ester', 'n-propyl-gallate', 'Sustane PG', 'Propylgallate,(S)', 'Propyl gallate, powder', 'Propyl gallate, 98%', '3,4,5-Trihydroxy-benzoic acid propyl ester', 'Gallic acid propyl esterZ', 'PROPYL GALLATE [II]', 'PROPYL GALLATE [MI]', 'Oprea1_580415', 'SCHEMBL22630', 'CBDivE_013134', 'PROPYL GALLATE [FCC]', 'BIDD:ER0334', 'Propyl 3,5-trihydroxybenzoate', 'PROPYL GALLATE [FHFI]', 'PROPYL GALLATE [HSDB]', 'PROPYL GALLATE [INCI]', 'WLN: QR BQ CQ EVO3', 'PROPYL GALLATE [VANDF]', 'PROPYL GALLATE [MART.]', 'PROPYL GALLATE [USP-RS]', 'PROPYL GALLATE [WHO-DD]', 'FEMA 2947', 'n-Propyl 3,5-trihydroxybenzoate', 'Propyl gallate, >=98%, FCC', 'NCI-C50588', 'BCP13340', 'HY-N0524', 'Tox21_113531', 'Tox21_202286', 'Tox21_300060', 'BDBM50032154', 's5113', '3,4,5-Trihydroxy-benzoic acid propy', 'PROPYL GALLATE [EP MONOGRAPH]', 'AKOS001603853', '5-Methyl-4,5-dihydrothiazole-2-thiol', 'CCG-207932', 'DB12450', 'NCGC00164234-02', 'NCGC00164234-03', 'NCGC00164234-04', 'NCGC00254138-01', 'NCGC00259835-01', '3,5-Trihydroxybenzene-1-propylcarboxylate', '3,5-Trihydroxybenzoic acid, propyl ester', 'AC-11365', 'AC-34485', 'AS-11986', 'NCI60_002094', 'Propyl gallate, USP, 98.0-102.0%', 'Benzoic acid,4,5-trihydroxy-, propyl ester', 'CS-0009059', 'EU-0036319', 'G0018', 'NS00013163', 'n-Propyl ester of 3,5-trihydroxybenzoic acid', 'A19435', 'D02382', 'E80666', 'Propyl gallate, antioxidant, >=98.0% (HPLC)', 'Q608726', 'SR-01000944710', 'Propyl gallate, for microscopy, >=98.0% (HPLC)', 'Q-201634', 'SR-01000944710-1', 'EFFF5FFA-651C-4DE3-A25F-D807C65D5537', 'N-PROPYL ESTER OF 3,4,5- TRIHYDROXYBENZOIC ACID', 'Propyl gallate, European Pharmacopoeia (EP) Reference Standard', 'Propyl gallate, United States Pharmacopeia (USP) Reference Standard', 'Propyl gallate, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H', 'Propyl Gallate FCC', 'ANGC-121-79-9', 'DB-003766', 'FT-0626599', 'propyl gallate', 'Propyl gallate', '121-79-9']	212.068473	-0.0717399999999999	negative	mcebio	pluskal_mce_1D2_L16_id
JKOCAAWWDVHWKB-UHFFFAOYSA-N	JKOCAAWWDVHWKB	CC(Oc1ccc(O)cc1)(P(=O)(O)O)P(=O)(O)O	CC(Oc1ccc(O)cc1)(P(=O)(O)O)P(=O)(O)O	142523-38-4	['142523-38-4', 'L-690,330', 'L-690330', '[1-(4-hydroxyphenoxy)-1-phosphonoethyl]phosphonic acid', 'L690330', 'L 690330', 'CHEMBL34819', '[1-(4-oxidanylphenoxy)-1-phosphono-ethyl]phosphonic acid', '1-(p-Hydroxyphenoxy)ethylenebisphosphonate', '1-(4-Hydroxyphenoxy)ethylenebisphosphonic acid', 'GTPL5208', 'SCHEMBL9663413', 'CHEBI:93993', 'DTXSID20931504', '[1-(4-Hydroxyphenoxy)-1,1-ethanediyl]bis(phosphonic acid)', 'HMS3266J07', 'HMS3411O20', 'HMS3675O20', 'BDBM50281365', 'AKOS024458606', 'CCG-207985', 'NCGC00024728-01', 'BL176912', 'HY-101075', 'CS-0020786', 'G12633', 'SR-01000597623', 'J-007663', 'SR-01000597623-1', 'BRD-K28470988-001-01-2', 'Phosphonic acid, (1-(4-hydroxyphenoxy)ethylidene)bis-', 'Q27078401', '[1-(4-Hydroxy-phenoxy)-1-phosphono-ethyl]-phosphonic acid', '[1-(4-hydroxyphenoxy)ethane-1,1-diyl]bis(phosphonic acid)', 'L69', '[1-(4-Hydroxyphenoxy)ethylidene]bisphosphonic acid', 'L-690330 (hydrate)', 'L-690330 hydrate', 'HY-101075A', 'CS-0141322', '142523-38-4', 'L-690330 (hydrate)', None]	298.000741	-0.1247200000000002	missing	mcebio	pluskal_mce_1D2_L16_id
QQLKULDARVNMAL-UHFFFAOYSA-N	QQLKULDARVNMAL	C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1	C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1	Icotinib	['Icotinib', '610798-31-7', 'Conmana', 'BPI-2009', 'N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine', 'CHEMBL2087361', 'BPI2009', '9G6U5L461Q', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine', '(1,4,7,10)Tetraoxacyclododecino(2,3-g)quinazolin-4-amine, N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-', 'N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine', 'Lcotinib', 'UNII-9G6U5L461Q', 'C22H21N3O4', 'icotinib,BPI-2009H', 'ICOTINIB [WHO-DD]', 'GTPL7641', 'SCHEMBL5843603', 'DTXSID20209952', 'EX-A306', 'QQLKULDARVNMAL-UHFFFAOYSA-N', 'HMS3651F12', '4-((3-ethynylphenyl)amino)-6,7-benzo-12-crown-4-quinazoline', 'BCP21716', 'BPI 2009', 'BDBM50391089', 'HY-15164A', 'MFCD22124501', 'NSC800770', 's2922', 'AKOS030231301', 'CCG-264757', 'DB11737', 'NSC-800770', 'SB16602', 'NCGC00386224-06', 'AC-32044', 'AS-55948', 'FT-0701617', 'NS00072579', 'SW219698-1', 'D11251', 'A868809', 'Q16868421', '(3-Ethynyl-phenyl)(7,8,10,11,13,14-hexahydro-6,9,12,15-tetraoxa-1,3-diazacyclododeca[b]naphthalen-4-yl)-amine', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.0^{14,19]icosa-1(12),13,15,17,19-pentaen-18-amine', 'DA-33567', '1204313-51-8', 'Icotinib (Hydrochloride)', 'Icotinib Hydrochloride', 'Icotinib HCl', 'BPI-2009H', 'JTD32I0J83', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine;hydrochloride', '(1,4,7,10)Tetraoxacyclododecino(2,3-g)quinazolin-4-amine, N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-, hydrochloride (1:1)', 'UNII-JTD32I0J83', 'CHEMBL4297665', 'DTXSID80152859', 'HMS3750O09', 'BCP06306', 'EX-A2070', 'AKOS026750418', 'CS-0918', 'ICOTINIB HYDROCHLORIDE [WHO-DD]', 'AC-29741', 'AS-78690', 'DA-33566', 'HY-15164', 'FT-0701515', 'A13718', 'F84862', 'A925581', 'Q27281690', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.0^{14,19]icosa-1(12),13,15,17,19-pentaen-18-amine;hydrochloride', 'N-(3-Ethynylphenyl)-7,8,10,11,13,14-hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine hydrochloride', 'N-(3-ETHYNYLPHENYL)-7H,8H,10H,11H,13H,14H-1,4,7,10-TETRAOXACYCLODODECA[2,3-G]QUINAZOLIN-4-AMINE HYDROCHLORIDE', 'Icotinib', 'Icotinib (Hydrochloride)', '1204313-51-8']	391.153206	0.9899299999999998	both	mcebio	pluskal_mce_1D2_L17_id
WLJNZVDCPSBLRP-UHFFFAOYSA-N	WLJNZVDCPSBLRP	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	PAMOIC ACID	"['PAMOIC ACID', '130-85-8', 'Embonic acid', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)"", 'Pamosaeure', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-"", 'NSC30188', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid', 'MFCD00004079', 'NSC-30188', ""1,1'-Methylene-bis(2-hydroxy-3-naphthoic acid)"", '7RRQ8QZ38N', 'CHEMBL177880', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-"", 'DTXSID9048984', 'CHEBI:50186', ""2-Naphthoic acid, 4,4'-methylenebis(3-hydroxy-"", 'NCGC00013369-03', ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)"", ""4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)"", '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid', 'SMR000544945', ""2-Naphthoic acid,4'-methylenebis[3-hydroxy-"", 'C23H16O6', 'EINECS 204-998-0', 'NSC 30188', 'UNII-7RRQ8QZ38N', ""2-Naphthalenecarboxylic acid,4'-methylenebis[3-hydroxy-"", 'BRN 0901319', 'Embonicacid', 'Pamoic acid 98+% (HPLC)', ""4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylic acid)"", 'AI3-14604', ""4,4'-methylenedi(3-hydroxy-2-naphthoic acid)"", ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure"", 'JBR', 'Pamoic Acid,(S)', ""3,3'-Dihydroxy-4,4'-methylenedi(2-naphthoic acid)"", 'Embonic acid, 98%', ""1,1'-Dinaphthylmethan-2,2'-dihydroxy-3,3'-dicarbonsaeure"", 'Embonic acid, Pamoic acid', 'PAMOIC ACID [MI]', 'SCHEMBL5721', 'NCIStruc1_001097', 'NCIStruc2_001188', 'Oprea1_344667', '4-10-00-02362 (Beilstein Handbook Reference)', 'cid_25096', 'MLS004773913', 'MLS006011716', 'PAMOIC ACID [USP-RS]', 'PAMOIC ACID [WHO-DD]', 'GTPL2920', 'DTXCID9028910', 'BDBM38549', 'HMS3749I13', 'Pamoic acid, >=97.0% (T)', 'AMY13635', 'BCP17325', 'CS-B1767', 'NCI30188', 'NSC40132', 'Tox21_113446', 'AC8068', 'CCG-37117', 'NCGC00013369', 'NSC-40132', 'AKOS002347371', 'HY-W008613', 'KS-5172', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid', 'NCGC00013369-02', 'NCGC00096485-01', 'NCGC00096485-02', 'CAS-130-85-8', 'NCI60_002537', 'SY038966', 'FT-0631761', 'NS00005701', 'P0761', 'A806156', 'L019618', 'Q411413', 'W-108343', '4,4?-METHYLENEBIS(3-HYDROXY-2-NAPHTHOIC ACID)', ""2,2'-Dihydroxy-1,1'-dinaphthylmethane-3,3'-dicarboxylic acid"", 'Pamoic acid, United States Pharmacopeia (USP) Reference Standard', '4,4 inverted exclamation mark -Methylenebis(3-hydroxy-2-naphthoic Acid)', 'Pamoic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '108626-78-4', '4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]ethanol', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy]ethanol', '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol', 'STK793148', 'DB-014958', 'DS-005180', ""4,4'-methanediylbis(3-hydroxynaphthalene-2-carboxylic acid)"", '10246-75-0', 'Hydroxyzine (pamoate)', 'Hydroxyzine pamoate', 'Hydroxyzine embonate', 'Bobsule', 'Equipose', 'Hydroxyzine pamoate salt', 'Hy-Pam', 'NSC-757063', 'MLS000028605', 'M20215MUFR', 'Masmoran', 'Paxisitil', 'SMR000058728', 'Atarax P', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol', 'SR-01000003149', 'EINECS 233-582-1', 'UNII-M20215MUFR', 'Hydroxyzine pamoate [USP:JAN]', 'Atarax-P (TN)', 'Spectrum_000911', 'Vistaril pamoate (TN)', 'Spectrum2_001000', 'Spectrum3_000463', 'Spectrum4_000013', 'Spectrum5_000838', 'HYYDROXYZINE PAMOATE', '6-Ethylthiomorpholin-3-one', 'SCHEMBL41333', 'BSPBio_002166', 'KBioGR_000385', 'KBioSS_001391', ""2-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol 4,4'-methylenebis(3-hydroxy-2-naphthoate) (1:1)"", 'DivK1c_000503', 'SPECTRUM1500345', 'SPBio_001099', 'CHEMBL1200467', 'HYDROXYZINE PAMOATE [MI]', 'HMS501J05', 'KBio1_000503', 'KBio2_001391', 'KBio2_003959', 'KBio2_006527', 'KBio3_001386', 'DTXSID00907580', 'HYDROXYZINE PAMOATE [JAN]', 'Hydroxyzine pamoate (JP17/USP)', 'NINDS_000503', 'HMS1920F11', 'HMS2091L19', 'HMS2235O19', 'HMS3886G14', 'Pharmakon1600-01500345', 'HYDROXYZINE PAMOATE [VANDF]', 'HY-B0895', 'CCG-40218', 'HYDROXYZINE EMBONATE [MART.]', 'HYDROXYZINE PAMOATE [USP-RS]', 'MFCD00058051', 'NSC757063', 's5649', 'HYDROXYZINE EMBONATE [WHO-DD]', 'AKOS015914218', 'NSC 757063', 'IDI1_000503', 'HYDROXYZINE PAMOATE [ORANGE BOOK]', 'NCGC00021152-02', 'NCGC00021152-03', 'NCGC00094698-01', 'NCGC00094698-02', ""(+-)-2-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol 4,4'-methylenebis(3-hydroxy-2-naphthoate) (1:1)"", 'MS-31366', 'HYDROXYZINE PAMOATE [USP MONOGRAPH]', 'SBI-0051413.P003', 'FT-0697190', 'Hydroxyzine pamoate salt, analytical standard', 'D01096', 'F15112', 'J-000695', 'SR-01000003149-2', 'SR-01000003149-4', 'Q27114645', 'Hydroxyzine pamoate, United States Pharmacopeia (USP) Reference Standard', ""(+/-)-2-(2-(4-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ETHANOL 4,4'-METHYLENEBIS(3-HYDROXY-2-NAPHTHOATE) (1:1)"", 'PAMOIC ACID', 'Hydroxyzine (pamoate)', '10246-75-0']"	388.094688	2.3909000000000007	missing	mcebio	pluskal_mce_1D2_L17_id
ULFRLSNUDGIQQP-UHFFFAOYSA-N	ULFRLSNUDGIQQP	CN(C)CCc1c[nH]c2c1cc(Cn1cncn1)cc2	CN(C)CCc1c[nH]c2c1cc(Cn1cncn1)cc2	rizatriptan	['rizatriptan', '144034-80-0', 'Risatriptan', 'MK 462 free base', '2-(5-((1H-1,2,4-Triazol-1-yl)methyl)-1H-indol-3-yl)-N,N-dimethylethanamine', 'rizatriptanum', '1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-', 'N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine', 'N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine', 'MK-462 FREE BASE', 'Rizatriptan (INN)', 'UNII-51086HBW8G', 'DTXSID2023565', 'CHEBI:48273', '51086HBW8G', 'N,N-dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine', 'CHEMBL905', 'DIMETHYL({2-[5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1H-INDOL-3-YL]ETHYL})AMINE', 'DTXCID103565', 'N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine', 'NCGC00095899-01', 'RIZATRIPTAN [INN]', 'Rizatriptan [INN:BAN]', 'Rizatriptan benzoat', 'L-705126', 'N,N-dimethyl-2-(5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl)-ethanamine', 'N,N-dimethyl-2-(5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl)ethanamine', 'RIZATRIPTAN [MI]', 'GTPL51', 'RIZATRIPTAN [VANDF]', 'SCHEMBL26662', 'RIZATRIPTAN [WHO-DD]', 'MLS006010229', 'BIDD:GT0361', 'SPECTRUM1505189', 'ORPHENADRINEHYDROCHLORIDE', 'N02CC04', 'BCP28039', 'Tox21_111534', 'BDBM50033437', 'STL484039', 'AKOS015896596', 'AC-1712', 'DB00953', 'NCGC00095899-04', 'NCGC00095899-09', 'NCGC00095899-15', 'DS-15263', 'SMR000469172', 'SBI-0206745.P001', 'DB-080717', 'CAS-144034-80-0', 'NS00014357', 'D08485', 'AB00698277-05', 'AB00698277-07', 'AB00698277_08', 'AB00698277_09', 'EN300-7382446', 'A808161', 'L000812', 'Q212171', 'Q-201675', 'BRD-K75699339-057-03-2', '4-(1H-1,2,4-Triazole-1-yl-methyl)anilinehydrochloride', 'Dimethyl-[2-(5-[1,2,4]triazol-1-ylmethyl-1H-indol-3-yl)-ethyl]-amine', 'N,N-dimethyl-2-(5-(1,2,4-triazol-1-ylmethyl)-1H-indole-3-yl)ethylamine', 'N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1h-indol-3-yl] ethylamine', 'dimethyl(2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethyl)amine', '2-(5-((1H-1,2,4-triazol-1-yl)methyl)-1H-indol-3-yl)-N,N-dimethylethanamine;N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine', 'MFCD03840591', 'FT-0704226', '145202-66-0', 'Rizatriptan (benzoate)', 'Rizatriptan benzoate', 'Maxalt', 'Maxalt-MLT', 'MK 462', 'MK-462', 'MK-0462', '2-(5-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-1H-INDOL-3-YL)-N,N-DIMETHYLETHANAMINE BENZOATE', 'NSC-758919', 'WR978S7QHH', 'Rizatriptan Benzoate (Maxalt)', 'N,N-Dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethylamine benzoate', '1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, monobenzoate', '2-(5-((1H-1,2,4-triazol-1-yl)methyl)-1H-indol-3-yl)-N,N-dimethylethan-1-amine benzoate', 'benzoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine', 'Rizatriptanbenzoate', '3-(2-(Dimethylamino)ethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)indole monobenzoate', 'N,N-DIMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1H-INDOLE-3-ETHANAMINE BENZOATE', 'Rizatriptan Benzoate [USAN]', 'MK 0462', 'UNII-WR978S7QHH', 'L 705126', 'L 705,126', 'L-705,126', '3-[2-(Dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)indole monobenzoate', 'Rizatriptan benzoate [USAN:USP]', 'rizatrimptan benzoate', 'rizatriptane benzoate', 'rizatriptan, benzoate', 'MK-462 Benzoate', 'SCHEMBL41226', 'MLS001424197', 'CHEBI:8875', 'RIZATRIPTAN BENZOATE SALT', 'CHEMBL1201032', 'Rizatriptan benzoate (JAN/USP)', 'AMY8935', 'DTXSID20162937', 'RHB-103', 'RIZATRIPTAN BENZOATE [MI]', 'HMS2051B16', 'HMS2093K08', 'HMS2235M18', 'HMS3369I15', 'HMS3393B16', 'HMS3655K09', 'HMS3715D08', 'HMS3884K21', 'Pharmakon1600-01505189', 'RIZATRIPTAN BENZOATE [JAN]', 'ACT04340', 'BCP02149', 'HY-B0206', 'INT-0008', 'RIZATRIPTAN BENZOATE [VANDF]', 'AC-734', 'MFCD00866224', 'NSC758919', 'RIZATRIPTAN BENZOATE [MART.]', 'RIZATRIPTAN BENZOATE [USP-RS]', 'RIZATRIPTAN BENZOATE [WHO-DD]', 'AKOS015855933', 'AB07521', 'CCG-101039', 'KS-1189', 'NC00289', 'NSC 758919', 'RIZATRIPTAN BENZOATE [ORANGE BOOK]', 'SMR000525252', 'RIZATRIPTAN BENZOATE [EP MONOGRAPH]', 'DB-015783', 'RIZATRIPTAN BENZOATE [USP MONOGRAPH]', 'Rizatriptan benzoate salt, >=98% (HPLC)', 'FT-0631171', 'R0107', 'R0181', 'S1607', 'SW197669-2', 'D00675', 'A808337', 'SR-01000763588', 'J-008071', 'J-524222', 'SR-01000763588-3', 'Q27292788', 'Rizatriptan benzoate, European Pharmacopoeia (EP) Reference Standard', 'Rizatriptan benzoate, United States Pharmacopeia (USP) Reference Standard', 'DIMETHYL-[2-(5-[1,2,4]TRIAZOL-1-YLMETHYL-1H-INDOL-3-YL)-ETHYL]-AMINE BENZOATE', 'N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine benzoate', 'Rizatriptan for system suitability, European Pharmacopoeia (EP) Reference Standard', 'rizatriptan', 'Rizatriptan (benzoate)', '145202-66-0']	269.164046	1.3739599999999996	positive	mcebio	pluskal_mce_1D2_L17_id
PGLTVOMIXTUURA-UHFFFAOYSA-N	PGLTVOMIXTUURA	NC(=O)CI	NC(=O)CI	iodoacetamide	['iodoacetamide', '2-Iodoacetamide', '144-48-9', 'Monoiodoacetamide', 'ACETAMIDE, 2-IODO-', 'Surauto', 'USAF D-1', 'IODOACETAMIDE-D4', 'CCRIS 7710', 'N-(3-Methoxy-4-butoxybenzyl)thiobarbituric acid', '.alpha.-Iodoacetamide', 'AI3-51841', 'MFCD00008028', '1219802-64-8', 'ZRH8M27S79', 'DTXSID9020742', 'NSC-9581', '2-Iodo-acetamide', 'alpha-Iodoacetamide', 'NSC 9581', 'EINECS 205-630-1', 'BRN 1739080', 'deltop', 'iodoacetoamide', 'UNII-ZRH8M27S79', 'a-iodoacetamide', 'iodo acetamide', '2-iodanylethanamide', 'alpha -Iodoacetamide', 'Alpha-iodo acetamide', 'Iodoacetamide;IA;IAM', 'Iodoacetamide, BioUltra', '2-Iodoacetamide, 98%', 'Lopac-I-1149', 'WLN: ZV1I', 'Acetamide, iodo- (6CI)', 'Lopac0_000570', 'SCHEMBL20371', '4-02-00-00536 (Beilstein Handbook Reference)', 'DTXCID10742', 'CHEMBL276727', 'GTPL6271', 'PGLTVOMIXTUURA-UHFFFAOYSA-', 'NSC9581', 'HMS3261B22', 'Acetamide, 2-iodo- (8CI,9CI)', 'Tox21_200214', 'Tox21_500570', 'BDBM50376514', 'GEO-02682', 's9827', 'AKOS005207253', 'CCG-204659', 'LP00570', 'SB40450', 'SDCCGSBI-0050552.P002', 'Iodoacetamide, >=98.0% (AT), purum', 'NCGC00015548-01', 'NCGC00015548-02', 'NCGC00015548-03', 'NCGC00015548-04', 'NCGC00015548-05', 'NCGC00015548-06', 'NCGC00015548-08', 'NCGC00093954-01', 'NCGC00093954-02', 'NCGC00257768-01', 'NCGC00261255-01', 'AS-17314', 'CAS-144-48-9', 'HY-34477', 'Iodoacetamide, Single use vial of 56 mg', 'DB-000286', 'Iodoacetamide, >=99% (NMR), crystalline', 'CS-0020050', 'EU-0100570', 'I0044', 'I0741', 'NS00006796', 'EN300-67470', 'Iodoacetamide, Vetec(TM) reagent grade, 99%', 'I 1149', 'A808220', 'A928667', 'SR-01000075932', 'J-509725', 'Q2191895', 'SR-01000075932-1', 'Z1080376832', 'InChI=1/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)', 'IODOACETAMIDE PROTEOMICS GRADE 30G', 'FT-0627256', '2-Iodoacetamide, 98%, stab. with ca 5-8% water', 'iodoacetamide', '2-Iodoacetamide', '144-48-9']	184.933762	-0.0932999999999998	missing	mcebio	pluskal_mce_1D2_L17_id
DQMZLTXERSFNPB-UHFFFAOYSA-N	DQMZLTXERSFNPB	CCC1(c2ccccc2)C(=O)NCNC1=O	CCC1(c2ccccc2)C(=O)NCNC1=O	primidone	"['primidone', '125-33-7', 'Primaclone', 'Mysoline', 'Lepimidin', 'Neurosyn', '2-Deoxyphenobarbital', 'Liskantin', 'Mylepsinum', 'Lepsiral', 'Misodine', 'Mizodin', 'Mylepsin', 'Mysedon', 'Primidon', 'Sertan', '2-Desoxyphenobarbital', 'Hexadiona', 'Majsolin', 'Milepsin', 'Misolyne', 'Prilepsin', 'Primacone', 'Primakton', 'Primoline', 'Prysoline', 'Resimatil', 'Midone', 'Mizolin', 'Cyral', 'Medi-Pets', 'Desoxyphenobarbitone', 'Pyrimidone Medi-pets', 'Primacione', 'Primidonum', 'Primidona', '5-Phenyl-5-ethyl-hexahydropyrimidine-4,6-dione', '5-ethyl-5-phenyl-1,3-diazinane-4,6-dione', '4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-phenyl-', 'Roe 101', '5-ethyl-5-phenyldihydropyrimidine-4,6(1H,5H)-dione', '5-Ethyldihydro-5-phenyl-4,6(1H,5H)-pyrimidinedione', 'NCI-C56360', 'Primidone (primaclone)', '5-Ethyl-5-phenylhexahydropyrimidine-4,6-dione', 'CHEBI:8412', '5-Ethylhexahydro-4,6-dioxo-5-phenylpyrimidine', '5-Ethylhexahydro-5-phenylpyrimidine-4,6-dione', 'NSC 41701', 'NSC-41701', 'Primidone(Mysoline)', '5-Aethyl-5-phenyl-hexahydropyrimidin-4,6-dion', 'DTXSID7023510', '13AFD7670Q', '5-Phenyl-5-aethylhexahydropyrimidindion-(4,6)', 'MLS000028593', 'DTXCID603510', 'Myidone', 'NSC41701', 'MFCD00038662', 'NCGC00015834-11', 'CAS-125-33-7', 'SMR000058501', 'PRIMIDONE (IARC)', 'PRIMIDONE [IARC]', 'PRIMIDONE (MART.)', 'PRIMIDONE [MART.]', 'PRIMIDONE (USP-RS)', 'PRIMIDONE [USP-RS]', 'Primidonum [INN-Latin]', 'Primidona [INN-Spanish]', 'PRIMIDONE (EP IMPURITY)', 'PRIMIDONE [EP IMPURITY]', 'PRIMIDONE (EP MONOGRAPH)', 'PRIMIDONE [EP MONOGRAPH]', 'PRIMIDONE (USP MONOGRAPH)', 'PRIMIDONE [USP MONOGRAPH]', 'Hexamidine (the antispasmodic)', 'CCRIS 54', 'Mysoline (TN)', 'HSDB 3169', 'SR-01000003162', 'EINECS 204-737-0', 'BRN 0218034', 'Hexamidine(the antispasmodic)', 'Primadon', '5-Aethyl-5-phenyl-hexahydropyrimidin-4,6-dion [German]', '5-Phenyl-5-aethylhexahydropyrimidindion-(4,6) [German]', 'UNII-13AFD7670Q', 'Mylepsin Tablets', 'Neurosyn Tablets', 'Primidone [USP:INN:BAN:JAN]', 'Primidonum (Latin)', 'HEXAMYDIN', 'Primidone (Mysoline)', 'Spectrum_000832', 'Tocris-0830', ""Pyrimidone 'Medi-pets'"", 'Mysoline, Apo-Primidone', 'PRIMIDONE [INN]', 'PRIMIDONE [JAN]', 'PRIMIDONE [MI]', 'PRIMIDONE [HSDB]', 'Opera_ID_1083', 'Prestwick0_000933', 'Prestwick1_000933', 'Prestwick2_000933', 'Prestwick3_000933', 'Spectrum2_001293', 'Spectrum3_000553', 'Spectrum4_000485', 'Spectrum5_001144', 'Lopac-P-7295', 'PRIMIDONE [VANDF]', 'Biomol-NT_000261', 'CHEMBL856', 'P 7295', ""Pyrimidone ''Medi-pets''"", 'PRIMIDONE [WHO-DD]', 'Lopac0_001021', 'SCHEMBL34221', 'BSPBio_000866', 'BSPBio_002225', 'KBioGR_000969', 'KBioSS_001312', '5-24-08-00102 (Beilstein Handbook Reference)', 'MLS001055411', 'MLS001074125', 'BIDD:GT0319', 'DivK1c_000324', 'Primidone, analytical standard', 'SPECTRUM1500501', 'Mylepsin, Primidone Medi-Pets', 'SPBio_001325', 'SPBio_003035', 'Primidone (JP17/USP/INN)', 'PRIMIDONE [GREEN BOOK]', 'BPBio1_000859', 'BPBio1_000954', 'GTPL5338', 'PRIMIDONE [ORANGE BOOK]', 'HMS501A06', 'KBio1_000324', 'KBio2_001312', 'KBio2_003880', 'KBio2_006448', 'KBio3_001725', 'Primidone for peak identification', 'WLN: T6MV DVMTJ C2 CR', 'HEXAMIDINE (ANTIEPILEPTIC)', 'N03AA03', 'NINDS_000324', 'HMS1570L08', 'HMS1920J20', 'HMS2092A21', 'HMS2097L08', 'HMS2236G03', 'HMS3259K04', 'HMS3263M03', 'HMS3266H18', 'HMS3369J12', 'HMS3411N13', 'HMS3655L05', 'HMS3675N13', 'HMS3714L08', 'HMS3884A18', 'Pharmakon1600-01500501', 'HY-B0339', 'Tox21_110238', 'Tox21_201948', 'Tox21_303194', 'Tox21_501021', 'BDBM50248152', 'CCG-39231', 'NSC757291', 's1965', 'AKOS003368409', 'Tox21_110238_1', 'DB00794', 'KS-5217', 'LP01021', 'NC00532', 'NSC-757291', 'SDCCGSBI-0050994.P005', 'IDI1_000324', 'SMP1_000135', 'NCGC00015834-01', 'NCGC00015834-02', 'NCGC00015834-03', 'NCGC00015834-04', 'NCGC00015834-05', 'NCGC00015834-06', 'NCGC00015834-07', 'NCGC00015834-08', 'NCGC00015834-09', 'NCGC00015834-10', 'NCGC00015834-12', 'NCGC00015834-13', 'NCGC00015834-14', 'NCGC00015834-15', 'NCGC00015834-16', 'NCGC00015834-17', 'NCGC00015834-19', 'NCGC00015834-28', 'NCGC00016377-01', 'NCGC00023254-02', 'NCGC00023254-04', 'NCGC00023254-05', 'NCGC00023254-06', 'NCGC00023254-07', 'NCGC00023254-08', 'NCGC00023254-09', 'NCGC00023254-10', 'NCGC00257146-01', 'NCGC00259497-01', 'NCGC00261706-01', 'BP166193', 'SY052118', 'SBI-0050994.P004', 'AB00052079', 'EU-0101021', 'FT-0603328', 'FT-0674032', 'NS00000208', 'P1906', 'SW196576-3', '5-Ethyldihydro-5-phenyl-4,5H)-pyrimidinedione', '5-Ethylhexahydro-4,6-dioxo-5-phenylphrimidine', 'C07371', 'C71997', 'D00474', 'AB00052079-14', 'AB00052079_15', 'AB00052079_16', '4,5H)-Pyrimidinedione, 5-ethyldihydro-5-phenyl-', 'A805374', 'Q420383', 'J-005215', 'SR-01000003162-2', 'SR-01000003162-4', 'SR-01000003162-5', 'SR-01000003162-8', '5-PHENYL-5-ETHYLHEXAHYDROPYRIMIDINE-4,6-DIONE', 'BRD-K32247306-001-05-4', 'BRD-K32247306-001-17-9', '5-Ethyl-5-phenyldihydro-4,6(1H,5H)-pyrimidinedione #', 'Z1509139960', '5-Ethyl-5-phenyl-2,3-dihydropyrimidine-4,6(1H,5H)-dione', '5-ETHYLDIHYDRO-5-PHENYL-4,6(1H,5H)PYRIMIDINEDIONE', 'Primidone, European Pharmacopoeia (EP) Reference Standard', 'Primidone, United States Pharmacopeia (USP) Reference Standard', 'Primidone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'primidone', 'Primidone', '125-33-7']"	218.105528	0.4831899999999999	missing	mcebio	pluskal_mce_1D2_L17_id
UWYHMGVUTGAWSP-JKIFEVAISA-N	UWYHMGVUTGAWSP	Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1	Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2ccccc2)no1	oxacillin	['oxacillin', 'Oxazocillin', '66-79-5', 'Oxazocilline', 'MPI-penicillin', 'Oxacilina', 'Ossacillina', 'Oxacilline', 'Oxacillinum', 'Prostaphlyn', 'Bactocill', 'Prostaphlin', 'MPi-PC', 'OXACILLIN SODIUM', '5-Methyl-3-phenyl-4-isoxazolyl-penicillin', 'Oxacilina [INN-Spanish]', 'Oxacilline [INN-French]', 'Oxacillinum [INN-Latin]', 'CHEBI:7809', '(5-methyl-3-phenyl-4-isoxazolyl)penicillin', 'EINECS 200-635-5', 'UNII-UH95VD7V76', 'Oxacillin (INN)', 'Penicillin, (5-methyl-3-phenyl-4-isoxazolyl)-', 'UH95VD7V76', '(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid', '(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXSID8023397', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino]-7-oxo-, (2S,5R,6R)-', 'Methylphenylisoxazolyl Penicillin', 'Ossacillina [DCIT]', 'OXACILLIN [INN]', 'Oxacilina (INN-Spanish)', 'Oxacilline (INN-French)', 'Oxacillinum (INN-Latin)', 'Oxacillin [INN:BAN]', 'OXACILLIN (MART.)', 'OXACILLIN [MART.]', '(2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-phenyl-1,2-oxazole-4-amido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '1173-88-2', 'Penicillin, Methylphenylisoxazolyl', 'Oxacilina (TN)', 'MPI-penicillin; MPi-PC', 'oxacillina', 'Oxacillin,(S)', '(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2S-(2alpha,5alpha,6beta))-', 'OXACILLIN [MI]', 'OXACILLIN [VANDF]', 'CHEMBL819', 'Epitope ID:181859', 'OXACILLIN [WHO-DD]', 'SCHEMBL3817', 'DTXCID403397', 'GTPL10943', 'HY-B0925A', 'J01CF04', 'phenylisoxazole-4-carboxamido)-7-', 'BDBM50350483', 'DB00713', '2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamide)-7-oxo-', '5-Methyl-3-phenyl-4-isooxazolylpenicillin', 'oxo-4-thia-1-azabicyclo[3.2.0]heptane-', 'CS-0013715', 'NS00000572', 'C07334', 'D08307', '(2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-', 'EN300-19766050', 'Q418725', 'BRD-K96786677-236-01-6', 'BRD-K96786677-236-02-4', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((5-METHYL-3-PHENYL-4-ISOXAZOLYL)CARBONYL)AMINO)-7-OXO-,(2S,5R,6R)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2S-(2.alpha.,5.alpha.,6.beta.))-', '7240-38-2', 'Oxacillin (sodium monohydrate)', 'oxacillin sodium monohydrate', 'Oxacillin sodium hydrate', 'Oxacillin sodium salt monohydrate', 'Cryptocillin', 'Penstapho', 'Stapenor', 'Bristopen', 'Micropenin', 'Sodium oxacillin monohydrate', 'Penicillin p-12', 'Sodium oxacillin', 'P-12', 'SQ 16,423', 'G0V6C994Q5', 'NSC-757253', 'sodium;(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate', 'SQ-16423', 'Anhydrous oxacillin sodium', 'Oxacillin Spofa', 'Monosodium (2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamido)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate monohydrate', 'NSC-527712', 'Oxacillin natrium-1-wasser', 'UNII-G0V6C994Q5', 'Bactocill (TN)', 'Oxacillin sodium [USAN:USP:JAN]', 'Monosodium (2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate monohydrate', 'Stapenor monohydrate', 'Bactocill monohydrate', 'MFCD00167146', 'Oxacillin sodium (JAN/USP)', 'SCHEMBL720235', 'OXACILLIN SODIUM [JAN]', 'CHEBI:7810', 'OXACILLIN SODIUM [USAN]', 'CHEMBL3989567', 'OXACILLIN SODIUM [VANDF]', 'DTXSID50273924', 'OXACILLIN SODIUM [MART.]', 'OXACILLIN SODIUM [USP-RS]', 'HY-B0465', 's2563', 'AKOS016008877', 'OXACILLIN SODIUM [ORANGE BOOK]', 'CCG-269136', 'NSC 757253', 'OXACILLIN SODIUM [USP MONOGRAPH]', 'AS-58205', 'sodium (2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-phenylisoxazole-4-carboxamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'SO 16,423', 'OXACILLIN SODIUM MONOHYDRATE [MART.]', 'OXACILLIN SODIUM MONOHYDRATE [WHO-DD]', 'OXACILLIN SODIUM SALT MONOHYDRATE [MI]', 'C76307', 'D00929', 'O-4950', 'AB01568254_01', 'OXACILLIN SODIUM MONOHYDRATE [EP MONOGRAPH]', 'Q27107594', 'sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate hydrate', 'Oxacillin sodium monohydrate, European Pharmacopoeia (EP) Reference Standard', 'Oxacillin sodium salt monohydrate, Antibiotic for Culture Media Use Only', 'Oxacillin sodium salt monohydrate, VETRANAL(TM), analytical standard', 'Oxacillin sodium, United States Pharmacopeia (USP) Reference Standard', 'Oxacillin for peak identification, European Pharmacopoeia (EP) Reference Standard', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((5-METHYL-3-PHENYL-4-ISOXAZOLYL)CARBONYL)AMINO)-7-OXO-, MONOSODIUM SALT, MONOHYDRATE, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))-', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((5-METHYL-3-PHENYL-4-ISOXAZOLYL)CARBONYL)AMINO)-7-OXO-, SODIUM SALT, HYDRATE (1:1:1), (2S,5R,6R)-', 'sodium (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate--water (1/1)', 'sodium(2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-phenylisoxazole-4-carboxamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylatehydrate', 'oxacillin', 'Oxacillin (sodium monohydrate)', '7240-38-2']	401.104542	1.4058799999999996	negative	mcebio	pluskal_mce_1D2_L17_id
XCOJIVIDDFTHGB-YRNVUSSQSA-N	XCOJIVIDDFTHGB	C=C(C)C1CC=C(C=NO)CC1	C=C(C)C1CC=C(/C=N/O)CC1	Perillartine	['Perillartine', '30950-27-7', 'Peryllartine', 'Perilla sugar', 'PERILLALDEHYDE, OXIME', 'DL-Perillartine', '138-91-0', '4-Isopropenyl-1-cyclohexene-1-carboxaldehyde, anti-oxime', '(E)-4-(Prop-1-en-2-yl)cyclohex-1-enecarbaldehyde oxime', '4-Isopropenylcyclohex-1-enecarbaldehyde oxime', '1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-, anti-oxime', '(NE)-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methylidene]hydroxylamine', '1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime, (E)-', '(E)-4-(1-Methylvinyl)cyclohexene-1-carbaldehyde oxime', '4-(1-Methylethenyl)-1-cyclohexen-1-carboxyaldehyde oxime', '1-Perillaldehyde .alpha.-antioxime', '1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime, [C(E)]-', 'NSC-1179', '46S302515I', '4-(Prop-1-en-2-yl)cyclohex-1-enecarbaldehyde oxime', '1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime', '1-Perillaldehyde alpha-antioxime', '1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime, (C(E))-', '30674-09-0', 'l-Perillaldehyde alpha-syn-oxime', 'AI3-52127', 'EINECS 250-402-7', 'MFCD00019421', '(NE)-N-((4-PROP-1-EN-2-YLCYCLOHEXEN-1-YL)METHYLIDENE)HYDROXYLAMINE', 'UNII-46S302515I', 'NSC 1179', 'EINECS 205-344-7', '4-Isopropenyl-1-cyclohexene-1-carbaldehyde oxime #', '1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-, oxime', '1-Perillaldehyde a-antioxime', '(+/-)-PERILLARTINE', 'CHEMBL21404', 'NSC1179', 'PERILLALDEHYDE OXIME [MI]', 'PERILLARTINE, (+/-)-', '1-Perillaldehyde alpha -antioxime', '1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-, oxime, (E)-', '4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde oxime (E)', 'L-Perillaldehyde alpha -SYN-oxime', 'l-Perillaldehyde .alpha.-syn-oxime', 'HY-N2084', 'NSC151796', 's9006', 'AKOS006281261', 'CCG-266320', 'CS-7666', 'DS-4806', 'NSC-151796', 'AC-35083', 'J55.440E', '4-Isopropenyl-1-cyclohexene-1-carbaldehyde oxime', 'A876061', 'W-106923', '4-ISOPROPENYL-1-CYCLOHEXENE-1-CARBALDEHYDE (E)-OXIME', '4-(1-METHYLETHENYL)-1-CYCLOHEXENE-1-CARBALDEHYDE (E)-OXIME', '(E)-N-{[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}hydroxylamine', '(E)-N-HYDROXY-1-(4-ISOPROPENYL-1-CYCLOHEXEN-1-YL)METHANIMINE', 'DTXSID701014887', 'Perillartine', 'Perillartine', '30950-27-7']	165.115364	2.749000000000001	missing	mcebio	pluskal_mce_1D2_L17_id
WYQVAPGDARQUBT-FGWHUCSPSA-N	WYQVAPGDARQUBT	CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12	Asiaticoside	['Asiaticoside', 'Madecassol', '16830-15-2', 'Asiaticosid', 'Centelase', 'Dermatologico', 'Blastoestimulina', 'Emdecassol', 'UNII-PKO39VY215', 'CCRIS 8995', 'PKO39VY215', 'EINECS 240-851-7', 'NSC 36002', 'NSC 166062', 'BRN 0078195', 'CENTELASE DERMATOLOGICO', 'CHEBI:79928', '4-17-00-03627 (Beilstein Handbook Reference)', 'NSC-36002', 'NSC-166062', 'BA-2742', 'Ba 2742', 'Blastostimulina', 'Marticassol', '(O-alpha-L-Rhamnopyranoxyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl)-2alpha,3beta,23-trihydroxy-12-ursen-28-oat', '2alpha,3beta,23-Trihydroxy-urs-12-en-28-saeure(O-alpha-L-rhamnopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl)ester', 'O-6-Desoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl 2alpha,3beta,23-trihydroxy-12-ursen-28-at', 'ASIATICOSIDE (USP-RS)', 'ASIATICOSIDE [USP-RS]', 'O-6-Deoxy-alpha-L-mannopyranosyl-(1.4)-O-beta-D-glucopyranosyl-(1.6)-beta-D-glucopyranosyl (2alpha,3beta,4alpha)-2,3,23-trihydroxyurs-12-en-28-oate', 'Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha)-', 'Urs-12-en-28-oic acid, 2-alpha,3-beta,23-trihydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-o-beta-D-glucopyranosyl-(1-6)-o-beta-D-glucopyranosyl ester', 'Madecassol (TN)', 'Asiaticoside, 21', 'Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha)-', 'Asiaticoside (>90%)', 'ASIATICOSIDE [MI]', 'ASIATICOSIDE [INCI]', 'ASIATICOSIDE [WHO-DD]', 'CHEMBL1684590', 'BDBM23211', 'DTXSID30937476', 'WYQVAPGDARQUBT-FGWHUCSPSA-N', 'HY-N0439', 'AKOS037514554', 'DB14081', 'CS-0008960', 'NS00018029', 'D07576', 'ASIATICOSIDE (CONSTITUENT OF CENTELLA ASIATICA)', 'Q27149094', 'ASIATICOSIDE (CONSTITUENT OF CENTELLA ASIATICA) [DSC]', '(2.ALPHA.,3.BETA.,4.ALPHA.)-2,3,23-TRIHYDROXYURS-12-EN-28-OIC ACID O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-.BETA.-D-GLUCOPYRANOSYL ESTER', '(2alpha,3beta)-2,3,23-Trihydroxyurs-12-en-28-oic acid, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl Ester', '(2alpha,3beta,4alpha)-2,3,23-TRIHYDROXYURS-12-EN-28-OIC ACID O-6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->4)-O-beta-D-GLUCOPYRANOSYL-(1->6)-O-beta-D-GLUCOPYRANOSYL ESTER', 'URS-12-EN-28-OIC ACID, 2,3,23-TRIHYDROXY-, O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER, (2.ALPHA.,3.BETA.,4.ALPHA.)-', 'URS-12-EN-28-OIC ACID, 2,3,23-TRIHYDROXY-, O-6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->4)-O-beta-D-GLUCOPYRANOSYL-(1->6)-beta-D-GLUCOPYRANOSYL ESTER, (2alpha,3beta,4alpha)-', 'MFCD31657273', 'Asiaticoside', 'Asiaticoside', '16830-15-2']	958.51373	-1.0327999999999902	negative	mcebio	pluskal_mce_1D2_L17_id
CGDYRZUPKPBLND-UHFFFAOYSA-N	CGDYRZUPKPBLND	Cn1cc(-c2cc3c(cc2)c(Nc2cc(NC(=O)Nc4cc(F)ccc4)ccc2)ncn3)cn1	Cn1cc(-c2cc3c(cc2)c(Nc2cc(NC(=O)Nc4cc(F)ccc4)ccc2)ncn3)cn1	SP-96	['SP-96', '2682114-54-9', 'CHEMBL4799738', '1-(3-Fluorophenyl)-3-(3-((7-(1-methyl-1H-pyrazol-4-yl)quinazolin-4-yl)amino)phenyl)urea', '1-(3-fluorophenyl)-3-(3-{[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino}phenyl)urea', '1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea', 'EX-A4312', 'BDBM50565411', 'NSC810314', 'AKOS040758545', 'NSC-810314', 'AC-36566', 'BS-49238', 'HY-131339', 'CS-0133431', 'E75201', 'SP-146', 'SP-96', 'SP-96', None]	453.171336	3.2261200000000017	both	mcebio	pluskal_mce_1D2_L17_id
DYLUUSLLRIQKOE-UHFFFAOYSA-N	DYLUUSLLRIQKOE	CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1	CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1	Enasidenib	['Enasidenib', '1446502-11-9', 'AG-221', 'IDHIFA', 'CC-90007 Free Base', 'AG-221 (Enasidenib)', 'Enasidenib [INN]', 'enasidenibum', 'UNII-3T1SS4E7AG', '2-Methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol', '3T1SS4E7AG', 'AG 221', 'AG-221(Enasidenib)', '2-methyl-1-((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2-(trifluoromethyl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)amino)propan-2-ol', 'CHEBI:145374', '2-Propanol, 2-methyl-1-((4-(6-(trifluoromethyl)-2-pyridinyl)-6-((2-(trifluoromethyl)-4-pyridinyl)amino)-1,3,5-triazin-2-yl)amino)-', '2-Propanol, 2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-', '2-Methyl-1-[(4-[6-(Trifluoromethyl)pyridin-2-Yl]-6-{[2-(Trifluoromethyl)pyridin-4-Yl]amino}-1,3,5-Triazin-2-Yl)amino]propan-2-Ol', '2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol', '2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl}amino)propan-2-ol', 'AG221', 'AG-221; Enasidenib', 'Enasidenib; AG-221', 'ENASIDENIB [MI]', 'Enasidenib (USAN/INN)', 'Enasidenib [USAN:INN]', 'ENASIDENIB [USAN]', 'ENASIDENIB [WHO-DD]', 'GTPL8960', 'CHEMBL3989908', 'SCHEMBL15102202', 'EX-A654', 'L01XX59', 'DYLUUSLLRIQKOE-UHFFFAOYSA-N', 'DTXSID801027942', 'HMS3873D03', 'AMY38698', 'BCP16041', 'BDBM50503251', 'MFCD29472245', 'NSC788120', 's8205', 'AKOS026750439', 'CCG-269476', 'CS-5017', 'DB13874', 'NSC-788120', 'SB19193', 'NCGC00479249-03', 'NCGC00479249-05', 'AC-31318', 'AS-75164', 'HY-18690', 'FT-0700204', 'NS00073630', 'D10901', 'A857662', 'EN300-21679954', 'J-690181', 'Q27077182', 'AG-221; AG 221; AG221; CC-90007; CC 90007; CC90007', '1802003-09-3', '69Q', 'B0084-470859', 'Enasidenib', 'Enasidenib', '1446502-11-9']	473.139877	2.6613300000000004	both	mcebio	pluskal_mce_1D2_L17_id
AQNDDEOPVVGCPG-UHFFFAOYSA-N	AQNDDEOPVVGCPG	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1	ESMOLOL	['ESMOLOL', '81147-92-4', '103598-03-4', '(+-)-Esmolol', 'ASL 8052-001', '(+/-)-esmolol', 'UNII-MDY902UXSR', 'MDY902UXSR', 'methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate', 'Esmolol (INN)', 'Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, methyl ester', 'BRN 5287174', 'Methyl 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate', 'ASL-8052-001', 'DTXSID4022995', 'CHEBI:88206', 'SL-8052', 'methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate', 'ESMOLOL [INN]', '(+/-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate', 'Esmolol [INN:BAN]', 'methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate', 'methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate', '3-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)PROPIONIC ACID METHYL ESTER', 'BENZENEPROPANOIC ACID, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-, METHYL ESTER, (+/-)-', 'NCGC00185766-01', 'esmololum', 'SR-01000763706', '3-(4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl)-propionic acid methyl ester', '3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid methyl ester', '3-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]propionic Acid Methyl Ester', 'Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester', 'ESMOLOL [VANDF]', 'ESMOLOL [MI]', 'ESMOLOL [WHO-DD]', 'CHEMBL768', 'SCHEMBL3605', 'CHEBI:4856', 'DTXCID702995', 'GTPL7178', 'C07AB09', 'HMS2090P06', 'HMS3743M15', 'HMS3886F03', '(+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate', 'BDBM50404796', 'Methyl 3-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]propionate', 'MFCD00864566', 's5778', 'AKOS015960734', 'methyl 3-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]propanoate', 'DB00187', 'MRF-0000253', 'NCGC00185766-02', 'NCGC00185766-05', 'AC-12058', 'AC-35197', 'E1106', 'FT-0630886', 'NS00002313', 'C06980', 'D07916', 'D90594', 'AB00698516-07', 'AB00698516-09', 'AB00698516_10', 'EN300-7384765', 'L001332', 'Q418139', 'SR-01000763706-3', 'rac-methyl 3-(4-(2-hydroxy-3-(propan-2-ylamino)propoxy)phenyl)propanoate', 'DB-015362', '81161-17-3', 'Esmolol (hydrochloride)', 'Esmolol hydrochloride', 'Esmolol HCL', 'Brevibloc', 'ASL-8052', 'Esmolol hydrochloride [USAN]', 'methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride', 'DTXSID7049003', '(R)-Esmolol Hydrochloride', 'ASL8052', 'V05260LC8D', 'Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, methyl ester, hydrochloride', 'DTXCID8028929', 'Asl 8052', '(+-)-Methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride', '4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester HCl', 'CHEBI:4857', 'CAS-81161-17-3', 'HSDB 6530', 'Brevibloc in plastic container', 'UNII-V05260LC8D', 'methyl 3-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)propanoate hydrochloride', 'Methyl 3-{4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl}propanoate hydrochloride', 'Brevibloc (TN)', 'CLOL', 'Brevibloc Double Strength in plastic container', 'SCHEMBL41086', 'Esmolol hydrochloride- Bio-X', 'MLS001401393', 'CHEMBL1201115', 'Esmolol hydrochloride (JAN/USP)', 'ESMOLOL HYDROCHLORIDE [MI]', 'ESMOLOL HYDROCHLORIDE [JAN]', 'BCP28434', 'HY-B1392', 'ESMOLOL HYDROCHLORIDE [HSDB]', 'Tox21_113496', 'ESMOLOL HYDROCHLORIDE [VANDF]', 'MFCD00941432', 's4100', 'ESMOLOL HYDROCHLORIDE [MART.]', 'AKOS015895316', 'ESMOLOL HYDROCHLORIDE [USP-RS]', 'ESMOLOL HYDROCHLORIDE [WHO-DD]', 'Tox21_113496_1', 'AB07716', 'AC-6972', 'CCG-100972', 'CCG-220890', 'CS-4908', 'KS-1353', 'NC00222', 'NCGC00185766-04', 'BE164425', 'Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, methyl ester, hydrochloride, (+-)-', 'SMR000469141', 'ESMOLOL HYDROCHLORIDE [ORANGE BOOK]', 'ESMOLOL HYDROCHLORIDE [USP MONOGRAPH]', 'FT-0601541', 'FT-0667970', 'FT-0667971', 'SW197602-3', 'D00644', 'Esmolol hydrochloride, >=98% (HPLC), solid', 'F20655', '1-(3-methylphenyl)piperazinedihydrochloridehydrate', '81161-17-3, 81147-92-4(free base)', 'J-003862', 'Q-201070', 'SR-01000763706-4', 'Q27106523', 'Esmolol HCL; Brevibloc; ASL-8052; Asl 8052; ASL 805', 'Esmolol hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-METHYL P-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)HYDROCINNAMATE HYDROCHLORIDE', '(+/-)-methyl p-[2-hydroxy-3-(isopropylamino) propoxy]hydrocinnamate hydrochloride', 'Methyl 3-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-phenyl}propanoate hydrochloride', 'BENZENEPROPANOIC ACID, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-, METHYL ESTER, HYDROCHLORIDE (1:1)', 'BENZENEPROPANOIC ACID, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-, METHYL ESTER, HYDROCHLORIDE, (+/-)-', 'Methyl 3-{4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl}propanoate hydrochloride (Esmolol HCl)', 'ESMOLOL', 'Esmolol (hydrochloride)', '81161-17-3']	295.178358	1.0127799999999996	positive	mcebio	pluskal_mce_1D2_L18_id
QWDMZDSZMVJFFJ-UHFFFAOYSA-N	QWDMZDSZMVJFFJ	CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)(C)C	CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)(C)C	RIPK-IN-4	['RIPK-IN-4', '2141969-56-2', 'RIPK2-IN-8', 'CHEMBL4171924', '4-(6-tert-butylsulfonyl-7-ethoxyimidazo[1,2-a]pyridin-3-yl)-6-fluoropyridin-2-amine', '4-[7-ethoxy-6-(2-methylpropane-2-sulfonyl)imidazo[1,2-a]pyridin-3-yl]-6-fluoropyridin-2-amine', 'RIPK2 inhibitor 8', 'GTPL9688', 'SCHEMBL23187783', 'BDBM50279291', 'AKOS040742553', 'MS-26560', 'HY-107978', 'CS-0031096', 'G16832', 'RIPK-IN-4', 'RIPK-IN-4', '2141969-56-2']	392.13184	1.54324	positive	mcebio	pluskal_mce_1D2_L18_id
CJGYSWNGNKCJSB-YVLZZHOMSA-N	CJGYSWNGNKCJSB	CCCC(=O)Nc1c2ncn(C3OC4COP(=O)(O)OC4C3OC(=O)CCC)c2ncn1	CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1	bucladesine	"['bucladesine', 'Dibutyryl cAMP', 'Dibutyryl cyclic AMP', '362-74-3', 'dBcAMP', ""Dibutyryl-3',5'-AMP"", 'Cyclic AMP dibutyrate', ""Dibutyryl 3',5'-cyclic AMP"", 'Bucladesine [INN]', ""3',5'-Cyclic AMP dibutyrate"", 'Bucladesina', 'Bucladesinum', 'Dibutyryladenosine cyclic monophosphate', ""Dibutyryl cyclic 3',5'-adenylic acid"", 'Dibutyryl cyclic adenosine monophosphate', ""Dibutyryl adenosine 3',5'-monophosphate"", ""Dibutyryl adenosine 3',5'-cyclic phosphate"", 'Actosin', 'Bucladesine sodium', ""Dibutyryladenosine 3',5'-cyclic monophosphate"", ""Dibutyryl cyclic adenosine 3',5'-monophosphate"", 'Cyclic dibutyryl AMP', '63X7MBT2LQ', 'DBC-AMP', ""N(6),2'-O-dibutyryl cAMP"", 'DTXSID1040459', 'CHEBI:50095', ""N(6),O(2')-dibutyryl cAMP"", ""AMP N6-2'-O-dibutyrate"", ""N(6),2'-O-dibutyryl cyclic AMP"", 'Bucladesine (INN)', ""N(6),O(2')-dibutyryl cyclic AMP"", ""N6,O2'-Dibutyryl cyclic AMP"", 'NSC-143108', ""N6,2'-O-Dibutyryl cyclic AMP"", ""N(6),O(2')-dibutyryl cyclic 3',5'-AMP"", ""N(6),O(2')-dibutyryl-3',5'-cyclic AMP"", 'DT 5621', 'DT-5621', ""Dibutyryl-3',5'-adenosine monophosphate"", 'Dibutyl cyclic AMP', ""N(6),O(2')-dibutyryladenosine 3',5'-monophosphate"", 'Bucladesinum [Latin]', 'Dibutyryl acid, AMP', 'Bucladesina [Spanish]', 'AMP, cyclic dibutyryl', ""Dibutyryl adenosine cyclic 3',5'-monophosphate"", 'Dibutyrylic cyclic AMP', ""N6,O2'-Dibutyryl cyclic adenosine monophosphate"", ""N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate"", ""6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)"", '16980-89-5', 'Cyclic N6-dibutyryl-AMP', ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate)2'-butanoate"", ""N6,O2'-Dibutyrylcyclic AMP"", 'Dibutyryl adenosine cyclic monophosphate', 'CCRIS 2053', 'Calcium Dibutyryladenosine Cyclophosphate', ""N(sup 6),2'-O-Dibutyryl cAMP"", ""N6,O2'-Dibutyryl 3',5'-AMP"", 'EINECS 206-649-8', 'UNII-63X7MBT2LQ', 'NSC 143108', ""N(sup 6),2'-O-Dibutyryl cyclic AMP"", 'BRN 0871714', ""N(sup 6),O(sup 2')-Dibutyryl cAMP"", ""Cyclic AMP N(sup 6),2'-O-dibutyrate"", ""N6,O2'-Dibutyryl cyclic 3',5'-AMP"", ""N6,O2'-Dibutyryl-3',5'-cyclic AMP"", ""N6,2'-O-Dibutyryl cyclic 3',5'-AMP"", 'DibutyrylcAMP', ""N(sup 6),O(sup 2')-Dibutyryl cyclic AMP"", ""N6,O2'-Dibutyryl adenosine-3',5'-phosphate"", ""N6,O2'-Dibutyryladenosine 3',5'-monophosphate"", ""N6,2'-O-Dibutyryladenosine 3',5'-monophosphate"", ""N6,O2'-Dibutyryl 3',5'-adenosine monophosphate"", 'NCGC00021144-02', '(4aR,6R,7R,7aR)-6-[6-(butanoylamino)-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate', 'Dibutyrl cylic AMP', ""N6,O2'-Dibutyryladenosine cyclic 3',5'-phosphate"", ""N6,O2'-Dibutyrylcyclic adenosine 3',5'-phosphate"", ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate"", ""N(6),O(2)'-Dibutyryladenosine-3',5'-monophosphate"", ""N6,2'-O-Dibutyryladenosine cyclic 3',5'-phosphate"", ""N6,2-O-Dibutyryladenosine 3',5'-cyclic monophosphate"", ""N6,O2-Dibutyryl-adenosine 3',5'-cyclic monophosphate"", ""N6,O2'-Dibutyryl adenosine 3',5'-cyclic monophosphate"", ""N6,O2'-Dibutyryl cyclic adenosine 3',5'-monophosphate"", ""N6,2'-O-Dibutyryl cyclic 3',5'-adenosine monophosphate"", ""N6,2'-Dibutyryladenosine cyclic 3',5'-(hydrogen phosphate)"", ""N6,O2'-Dibutyryl cyclic adenosine 3',5'-monophosphoric acid"", 'BUCLADESINE [MI]', 'SCHEMBL62065', 'BSPBio_000997', 'BUCLADESINE [WHO-DD]', 'CHEMBL485980', 'GTPL5485', 'DTXCID9020459', 'SCHEMBL20817487', 'Bio1_000426', 'Bio1_000915', 'Bio1_001404', 'Tox21_110864', 'AKOS040744554', 'DB13242', '[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate', ""Butyramide, N-(9-beta-D-ribofuranosyl-9H-furin-6-yl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", ""Butyramide, N-(9-beta-D-ribofuranosyl-9H-purin-6-yl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", 'CAS-362-74-3', ""N-(9-(beta-D-Ribofuranosyl)-9H-purin-6-yl)butyramide cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", ""N-(9-beta-D-Ribofuranosyl)-9H-purin-6-yl)butyramide cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", 'NS00022100', 'D07546', ""DIBUTYRYLADENOSINE CYCLIC 3',5'-PHOSPHATE"", 'SR-01000003174', 'Q4983616', 'SR-01000003174-2', 'BRD-A94624445-236-02-2', ""(N6,2'-O-DIBUTYRYL-ADENOSINE-3',5'-MONO-PHOSPHATE"", ""Phosphoric acid, N6,2'-O-dibutryladenosine 3'-5'-cyclic"", '(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-7-yl butanoate', '(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-7-(butanoyloxy)-2-hydroxy-hexahydro-2|E?-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate', '(4aR,6R,7R,7aR)-6-(6-Butyramido-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butyrate', 'Butanoic acid, (4aR,6R,7R,7aR)-tetrahydro-2-hydroxy-2-oxido-6-[6-[(1-oxobutyl)amino]-9H-purin-9-yl]-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-7-yl ester', ""N-(9-.BETA.-D-RIBOFURANOSYL)-9H-PURIN-6-YL)BUTYRAMIDE CYCLIC 3',5'-(HYDROGEN PHOSPHATE) 2'-BUTYRATE"", ""N6,2'-O-Dibutyryladenosine 3',5'-cyclic monophosphate sodium salt"", ""Dibutyryladenosine cyclic 3',5'-monophosphate"", 'Bucladesine (sodium)', 'Bucladesine sodium salt', 'Sodium dibutyryl cAMP', 'Dibutyryl-cAMP sodium salt', 'Dibutyryl-cAMP', 'Bucladesine sodium [JAN]', 'Dibutyryl-cAMP, sodium salt', 'MLS000028684', '4DZN2C97A7', 'SMR000058940', 'Bucladesine sodium (JAN)', 'MLS001148197', 'Actosin (TN)', ""N6,2'-O-DIBUTYRYLADENOSINE-3',5'-CYCLIC MONOPHOSPHATE SODIUM SALT"", 'DT 5621 sodium salt', '19436-29-4', 'Dibutyl cAMP sodium salt', 'Dibutyl cyclic AMP sodium', 'UNII-4DZN2C97A7', 'Dibutyl cyclic AMP sodium salt', 'Monosodium dibutyryl cyclic AMP', ""Sodium dibutyryl 3',5'-cAMP"", 'EINECS 241-059-4', 'EINECS 243-065-2', ""Dibutyryl 3',5'-cyclic AMP sodium"", ""Sodium dibutyryl 3',5'-cyclic AMP"", 'DBcAMP.Na', 'MFCD00005843', ""N6-02'-Dibutyrycyclic AMP, sodium salt"", ""N6,O2'-Dibutyry cyclic AMP, sodium salt"", 'Dibutyryl cAMP (sodium salt);DBcAMP (sodium salt)', 'Opera_ID_1706', 'sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate', 'Bucladesine (sodium salt)', 'SCHEMBL93707', 'MLS002207119', 'MLS006010661', ""Sodium dibutyryl cyclic adenosine-3',5'-monophosphate"", 'CHEMBL1522836', 'CHEBI:31313', 'DIBUTYRYL CYCLIC AMP SODIUM', 'HMS2231C19', 'HMS3403A19', 'HMS3412M09', 'BUCLADESINE SODIUM [MART.]', 'BUCLADESINE SODIUM [WHO-DD]', 'HY-B0764', 'BUCLADESINE SODIUM SALT [MI]', 'DC2797', ""N-6,O-2'-Dibutyryladenosine cyclic 3',5'-monophosphate sodium salt"", 'AKOS024456413', ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate, monosodium salt"", ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate, sodium salt"", ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate)-2'-butanoate, monosodium salt"", 'AC-31719', 'BP-58715', 'D01238', 'Q27259467', 'SODIUM DIBUTYRYL ADENOSINE-3,5-CYCLIC PHOSPHATE', '4H-Furo[3,2-d]-1,3,2-dioxaphosphorin, Adenosine deriv', 'DIBUTYRYL ADENOSINE CYCLIC MONOPHOSPHATE SODIUM SALT', ""N-6,o-2'-Dibutyryladenosine-3'5'-Cyclic Monophosphate, Sodium Salt"", ""N6,O2'-Dibutyryl adenosine 3',5'-cyclic monophosphate sodium salt"", ""Adenosine 3',5'-cyclic Monophosphate, N,O2'-Dibutyryl-, Sodium Salt - CAS 16980-89-5"", ""N6,2'-O-Dibutyryladenosine 3',5'-cyclic monophosphate sodium salt, >=96% (HPLC), powder"", ""N6,2'-O-Dibutyryladenosine 3',5'-cyclic monophosphate sodium salt, >=97% (HPLC), powder"", 'Butyramide, N-(9-beta-D-ribofuranosyl-9H-purin-6-yl)-, cyclic hydrogen phosphate, butyrate (ester), monosodium salt', ""N-(9-.BETA.-D-RIBOFURANOSYL-9H-PURIN-6-YL)BUTYRAMIDE CYCLIC 3',5'-(HYDROGEN PHOSPHATE) 2'-BUTYRATE SODIUM"", 'Dibutyryl cAMP (sodium salt); DBcAMP (sodium salt)', 'bucladesine', 'Bucladesine (sodium)', '16980-89-5']"	469.136249	0.8809699999999989	both	mcebio	pluskal_mce_1D2_L18_id
SUSDGTMJKOGWSZ-UHFFFAOYSA-N	SUSDGTMJKOGWSZ	COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCN(C)CC4)c(O)cc3)c2c1	COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCN(C)CC4)c(O)cc3)c2c1	500565-15-1	['500565-15-1', '4-((6-Chloro-2-methoxyacridin-9-yl)amino)-2-((4-methylpiperazin-1-yl)methyl)phenol', 'HM03', '4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol', 'MLS002701988', 'NSC130813', '4-(6-chloro-2-methoxyacridin-9-ylamino)-2-((4-methylpiperazin-1-yl)methyl)phenol', 'NSC-130813', 'SMR001565565', '4-((6-chloro-2-methoxy-9-acridinyl)amino)-2-((4-methyl-1-piperazinyl)methyl)phenol', '4-[(6-chloro-2-methoxy-9-acridinyl)amino]-2-[(4-methyl-1-piperazinyl)methyl]phenol', 'NCIStruc1_000031', 'NCIStruc2_001891', 'SCHEMBL806078', 'CHEMBL463783', 'cid_421105', 'BDBM81244', 'TQR1197', 'HM03?', 'CCG-37498', 'NCGC00014300', 'NCI130813', 'AKOS024462678', 'NCGC00014300-02', 'NCGC00097409-01', 'MS-28517', 'NCI60_000676', 'HY-125974', 'CS-0103679', '4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol', '4-[(6-chloro-2-methoxy-acridin-9-yl)amino]-2-[(4-methylpiperazino)methyl]phenol', '500565-15-1', 'HM03', '500565-15-1']	462.182254	2.6490100000000014	both	mcebio	pluskal_mce_1D2_L18_id
AXFYFNCPONWUHW-UHFFFAOYSA-N	AXFYFNCPONWUHW	CC(C)(O)CC(=O)O	CC(C)(O)CC(=O)O	beta-Hydroxyisovaleric acid	['beta-Hydroxyisovaleric acid', '625-08-1', '3-Hydroxy-3-methylbutanoic acid', '3-Hydroxyisovaleric acid', '3-Hydroxy-3-methylbutyric acid', 'Butanoic acid, 3-hydroxy-3-methyl-', 'Hmb-d6', '3-hydroxy-3-methyl-butanoic acid', '3-OH-isovaleric acid', 'B-hydroxyisovaleric acid', 'beta-Hydroxy-beta-methylbutyrate', '3-hydroxy-isovaleric acid', '123743-99-7', 'beta-Hydroxyisovaleric Acid-d8', 'beta-Hydroxy-methylbutyrate', '3-hydroxy-3-methyl butyric acid', '3-hydroxy-3-methyl-Butyric acid', 'beta-hydroxy-beta-methylbutyric acid', 'Butyric acid, 3-hydroxy-3-methyl-', 'MFCD00059081', '3-Hydroxyisovalerate', '.beta.-Hydroxyisovaleric acid', '3-Hydroxy-3-methylbutyrate', '3F752311CD', 'Juven', 'UNII-3F752311CD', 'B-hydroxyisovalerate', 'Beta-Hydroxy beta-methylbutyric acid', 'JUVEN [VANDF]', 'B-hydroxy-b-methylbutyrate', 'beta -Hydroxyisovaleric acid', 'SCHEMBL95499', '3-hydroxy-3-methyl-Butanoate', 'Beta-(Hydroxyisovaleric Acid)', 'B-hydroxy-b-methylbutyric acid', '.beta.-Hydroxy-isovaleric acid', '3-methyl-3-hydroxybutyric acid', 'CHEMBL4303793', 'CHEBI:37084', 'DTXSID20211535', '3-Hydroxy-3-Methyl butanoic Acid', '?BETA-HYDROXYISOVALERIC ACID', 'BBL100555', 'LMFA01050396', 's6124', 'STL554349', 'AKOS005254540', 'DB15344', 'DS-9861', 'SY032937', 'HYDROXY-BETA-METHYLBUTYRATE [VANDF]', 'HY-113409', 'beta-Hydroxyisovaleric acid, >=95.0% (T)', 'CS-0059394', 'H0701', 'NS00014714', 'C20827', 'EN300-117931', 'A833816', 'BETA-HYDROXY-BETA-METHYLBUTYRATE [WHO-DD]', 'Q223081', 'Z982131798', '.BETA.-HYDROXY-.BETA.-METHYLBUTYRATE', 'FT-0692252', 'beta-Hydroxyisovaleric acid', '3-Hydroxyisovaleric acid', '625-08-1']	118.062994	0.2319999999999999	missing	mcebio	pluskal_mce_1D2_L18_id
URSUMOWUGDXZHU-UHFFFAOYSA-N	URSUMOWUGDXZHU	COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1	Scutellarein tetramethyl ether	"['Scutellarein tetramethyl ether', '1168-42-9', ""4',5,6,7-Tetramethoxyflavone"", 'Tetramethyl-O-scutellarin', 'Tetra-O-methylscutellarein', 'Tetramethylscutellarein', ""Flavone, 4',5,6,7-tetramethoxy-"", ""5,6,7,4'-Tetramethoxyflavone"", 'NSC-53908', 'Scutellarein tetramethylether', '5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one', '5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one', 'NSC53908', '4H-1-Benzopyran-4-one, 5,6,7-trimethoxy-2-(4-methoxyphenyl)-', 'DWN851IYG6', '5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', 'CHEBI:34357', 'NSC 53908', '5-METHOXYSALVIGENIN', 'Scutellareintetramethylether', 'UNII-DWN851IYG6', ""Scutellarein 5,6,7,4'-tetramethyl ether"", ""4', 5,6,7-Tetramethoxyflavone"", 'DTXSID60151522', ""Flavone, 5,6,7,4'-tetramethoxy"", 'PECTOLINARIGENIN DIMETHYL ETHER', 'Tetrametlglscutellarein', 'NCIMech_000290', 'Oprea1_070007', ""4',6,7-Tetramethoxyflavone"", 'MLS001048998', 'CHEMBL75349', 'SCHEMBL739115', 'Flavone,5,6,7-tetramethoxy-', 'DTXCID4074013', 'ACon1_001966', ""4',5,6,7-tetramethoxy flavone"", ""4',5,6,7-Tetramethoxy-Flavone"", 'HMS2271J05', 'BCP10002', 'HY-N4314', 'BDBM50451668', 'CCG-35304', 'LMPK12111167', 'MFCD00017442', 'STL578194', 'AKOS015969703', 'NCGC00179960-01', 'MS-25233', 'NCI60_004329', 'SMR000387012', 'DB-041341', 'CS-0032724', ""Flavone, 4',5,6,7-tetramethoxy- (8CI)"", 'NS00134226', 'T3970', 'E80724', 'BRD-K36475601-001-01-8', 'Q27116014', '5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one #', '4H-1-Benzopyran-4-one,6,7-trimethoxy-2-(4-methoxyphenyl)-', '4H-1-Benzopyran-4-one, 5,6, 7-trimethoxy-2-(4-methoxyphenyl)-', 'NCGC00179960-02!5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one', 'FT-0633423', 'Scutellarein tetramethyl ether', 'Scutellarein tetramethyl ether', '1168-42-9']"	342.110338	1.73621	positive	mcebio	pluskal_mce_1D2_L18_id
NNNVXFKZMRGJPM-KHPPLWFESA-N	NNNVXFKZMRGJPM	CCCCCCCCCC=CCCCCC(=O)O	CCCCCCCCC/C=C\CCCCC(=O)O	Sapienic acid	['Sapienic acid', 'cis-6-Hexadecenoic acid', '17004-51-2', '6Z-hexadecenoic acid', '6-Hexadecenoic acid, (6Z)-', 'Lunac HD', '(Z)-hexadec-6-enoic acid', '16:1omega10', '6-Hexadecenoic acid, (Z)-', '6460S1EJ28', '(6Z)-hexadec-6-enoic acid', 'UNII-6460S1EJ28', 'C16:1n-10', '8Z9', '(6Z)-Hexadecenoic acid', '6(Z)-Hexadecenoic acid', 'SCHEMBL1302049', 'HEXADECENOIC ACID [INCI]', 'CHEBI:76244', 'DTXSID50904584', '16:1.OMEGA.10', 'LMFA01030267', 'AKOS032957233', 'HY-130187', 'CS-0105451', 'C21942', 'F97952', 'Q2823304', '217477-25-3', 'Sapienic acid (sodium)', 'Sapienic acid sodium', 'sodium;(Z)-hexadec-6-enoate', 'HY-130187A', 'CS-0114036', 'Sapienic acid', 'Sapienic acid (sodium)', '217477-25-3']	254.22458	5.328300000000005	missing	mcebio	pluskal_mce_1D2_L18_id
JTEGQNOMFQHVDC-NKWVEPMBSA-N	JTEGQNOMFQHVDC	Nc1nc(=O)n(C2CSC(CO)O2)cc1	Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1	lamivudine	"['lamivudine', '134678-17-4', 'Epivir', 'Zeffix', 'Heptovir', 'Epivir-HBV', '136891-12-8', 'BCH-189', '3TC', 'Heptodin', '4-amino-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one', 'GR109714X', ""(-)-2'-Deoxy-3'-thiacytidine"", 'GR-109714X', 'VIROLAM', ""3'-Thia-2',3'-dideoxycytidine"", '(-)-BCH-189', ""beta-L-2',3'-Dideoxy-3'-thiacytidine"", ""beta-L-3'-Thia-2',3'-dideoxycytidine"", ""2',3'-Dideoxy-3'-thiacytidine"", 'CIS-LAMIVUDINE', '4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one', 'GR 109714X', 'Lamivudine teva', '(-)NGPB-21', 'BCH 189, (-)-', '4-Amino-1-(cis-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one', '(-)-1-((2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine', '4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]-1,2-DIHYDROPYRIMIDIN-2-ONE', '4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]-2(1H)-PYRIMIDINONE', 'Hepitec', '4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one', 'CHEBI:63577', '(-)-1-[(2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', '4-Amino-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinone', 'MFCD00869739', '2(1H)-Pyrimidinone, 4-amino-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2R-cis)-', '2T8Q726O95', 'NSC-760061', 'Heptivir', 'Lamivir', 'Zefix', 'BCH 189', 'Lamivudine [USAN:BAN:INN]', ""(-)-(2'R,5'S)-1-[2'-Hydroxymethyl-5'-(1,3-oxathiolanyl)]cytosine"", '2(1H)-Pyrimidinone, 4-amino-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-', '2(1H)-Pyrimidinone, 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-', 'Epivir(TM)', 'HHA & Lamivudine', 'Lamivudine & GNA', 'SMR000466319', 'Epivir (TN)', '(-)-BCH 189', 'DTHC', 'BCH189', 'CHEMBL141', 'HSDB 7155', 'DRG-0126', '3TC and NV-01', '(-)-SddC', 'DTXSID7023194', 'Lamivudinum', 'Lamivudine (JAN/USP/INN)', '3TC & GNA', '3TC & SST', 'HHA & 3TC', '(+/-)-SddC', 'CCRIS 9274', 'NSC620753', 'UNII-2T8Q726O95', 'BCH-790', 'Lamivudine [USAN:USP:INN:BAN]', 'NCGC00159341-04', 'Lamivudine- Bio-X', 'GG-714', 'Lamivudine (EPIVIR)', 'CPD000466319', 'LAMIVUDINE [MI]', '(+/-)-3TC', '(+/-)-BCH-189', 'LAMIVUDINE [INN]', 'LAMIVUDINE [JAN]', 'LAMIVUDINE [HSDB]', 'LAMIVUDINE [USAN]', 'LAMIVUDINE [VANDF]', 'LAMIVUDINE [MART.]', 'LAMIVUDINE [USP-RS]', 'LAMIVUDINE [WHO-DD]', 'LAMIVUDINE [WHO-IP]', 'MLS000759424', 'MLS001424097', 'MLS006011910', 'BIDD:GT0033', 'LAMIVUDINE [EMA EPAR]', 'SCHEMBL109675', 'AMY384', 'LAMIVUDINE [EP IMPURITY]', 'LAMIVUDINE [ORANGE BOOK]', 'GTPL12673', 'LAMIVUDINE [EP MONOGRAPH]', 'JTEGQNOMFQHVDC-NKWVEPMBSA-N', 'KIVEXA COMPONENT LAMIVUDINE', 'HMS2051D21', 'HMS3259F08', 'HMS3713C16', 'LAMIVUDINE [USP MONOGRAPH]', 'EPZICOM COMPONENT LAMIVUDINE', 'LAMIVUDINUM [WHO-IP LATIN]', 'TEMIXYS COMPONENT LAMIVUDINE', 'TRIUMEQ COMPONENT LAMIVUDINE', 'COMBIVIR COMPONENT LAMIVUDINE', 'HY-B0250', 'LAMIVUDINE TEVA PHARMA B.V.', 'TRIZIVIR COMPONENT LAMIVUDINE', 'BDBM50366817', 'DELSTRIGO COMPONENT LAMIVUDINE', 'MFCD00870542', 's1706', 'lamivudine & TNF-alpha & IFN-gamma', 'TELURA COMPONENT OF LAMIVUDINE', 'AKOS005622556', 'AKOS015854841', 'LAMIVUDINE COMPONENT OF EPZICOM', 'LAMIVUDINE COMPONENT OF TEMIXYS', 'LAMIVUDINE COMPONENT OF TRIUMEQ', 'Lamivudine, >=98% (HPLC), powder', '(-)-BCH189', 'AC-1416', 'CCG-100984', 'DB00709', 'KS-1073', 'LAMIVUDINE COMPONENT OF COMBIVIR', 'LAMIVUDINE COMPONENT OF DUTREBIS', 'LAMIVUDINE COMPONENT OF TRIZIVIR', 'NC00234', 'NC00705', 'NSC 760061', 'LAMIVUDINE COMPONENT OF DELSTRIGO', 'NCGC00159341-05', 'NCGC00159341-18', 'NCGC00159341-20', 'BL164607', 'EMTRICITABINE IMPURITY C [WHO-IP]', 'L0217', 'NS00007004', 'rac-cis-Lamivudine ((2RS,5SR)-Lamivudine)', 'SW197614-3', 'C07065', 'D00353', 'EN300-123034', 'Lamivudine 100 microg/mL in Acetonitrile:Water', 'P17147', 'AB00639995-06', 'AB00639995-08', 'AB00639995_09', 'Q422631', 'SR-01000759420', 'J-700183', 'Q-201275', 'SR-01000759420-5', 'LAMIVUDINE/ZIDOVUDINE TEVA COMPONENT LAMIVUDINE', 'LAMIVUDINE COMPONENT OF LAMIVUDINE/ZIDOVUDINE TEVA', 'Z1509637175', 'Lamivudine, British Pharmacopoeia (BP) Reference Standard', 'Lamivudine, European Pharmacopoeia (EP) Reference Standard', '(2R,5S)-1-[2-(Hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', "".beta.-L-(-)-2',3'-dideoxy-3'-thiacytidine & Sho-Saiko-To"", 'Lamivudine, United States Pharmacopeia (USP) Reference Standard', '(+/-) (Cis)-1-[2-(Hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', ""(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; LAMIVUDINE; EPIVIR"", 'Lamivudine, 1.0 mg/mL in methanol, certified reference material', 'Lamivudine, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-(cis)-4-Amino-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)-(1H)-pyrimidin-2-one', '2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl], (+/-) (Cis)', '4-amino-1-[(2R,5S)-2-(hydroxymethyl)-[1,3]-oxathiolan-5-yl]-(1H)-pyrimidin-2-one', '4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-Oxathiolan-5-yl]-(1H)-pyrimidin-2-one', 'cis(+/-)-4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone', 'Lamivudine for system suitability 1, European Pharmacopoeia (EP) Reference Standard', 'Lamivudine for system suitability 2, European Pharmacopoeia (EP) Reference Standard', '1117764-41-6', '2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl], (-)(2R,5S) & Galanthus Nivalis Agglutinin (GNA)', '2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl], (-)(2R,5S) & Hippeastrum hybrid agglutinin( HHA)', '4-AMINO-1-((2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL)PYRIMIDIN-2(1H)-ONE [WHO-IP]', 'Lamivudeine', 'rac-cis-Lamivudine', 'BBL033871', 'STK801940', 'Lamivudeine 100 microg/mL in Acetonitrile:Water', 'lamivudine', 'Lamivudine', '134678-17-4']"	229.052112	-0.0748200000000002	positive	mcebio	pluskal_mce_1D2_L18_id
JMSUDQYHPSNBSN-UHFFFAOYSA-N	JMSUDQYHPSNBSN	O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1cc2c(cc1)[nH]c(=O)o2	O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1cc2c(cc1)[nH]c(=O)o2	1144035-53-9	['1144035-53-9', 'PF-8380', '3,5-Dichlorobenzyl 4-(3-oxo-3-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propyl)piperazine-1-carboxylate', 'PF8380', '(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate', '1-Piperazinecarboxylic acid, 4-[3-(2,3-dihydro-2-oxo-6-benzoxazolyl)-3-oxopropyl]-, (3,5-dichlorophenyl)methyl ester', 'PF 8380', 'T582DIM5A4', 'CHEMBL3186509', '(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate', '3,5-Dichlorobenzyl 4-(3-oxo-3-(2-oxo-2,3-dihydrobenzo-[d]oxazol-6-yl)propyl)piperazine-1-carboxylate', '2(3H)-Benzoxazolone, 6-(1-oxo-3-(1-piperazinyl)propyl)-', '4-[3-Oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]piperazine-1-carboxylic acid 3,5-dichlorobenzyl ester', 'C22H21Cl2N3O5', '6ZO', 'Atx Inhibitor III', 'UNII-T582DIM5A4', 'MLS006010144', 'GTPL9142', 'SCHEMBL3054811', 'DTXSID50649524', 'EX-A137', 'HMS3740G07', 'BCP06651', 'BDBM50187693', 'MFCD20527274', 's8218', 'AKOS016011387', 'CCG-269523', 'compound 4 [PMID: 23300119]', 'CS-0591', 'compound 21 [PMID: 26745766]', 'NCGC00346939-01', 'NCGC00346939-05', '3,5-dichlorobenzyl 4-[3-oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]piperazine-1-carboxylate', 'AC-32916', 'AS-40376', 'HY-13344', 'SMR004701264', 'J-003089', 'Q27456612', '6-(3-(Piperazin-1-yl)propanoyl)-benzo[d]oxazol-2(3H)-one', 'EC-000.2531', '3,5-Dichlorobenzyl-[4-[3-oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]]piperazine-1-carboxylate', '1144035-53-9', 'PF-8380', '1144035-53-9']	477.085826	4.317150000000003	both	mcebio	pluskal_mce_1D2_L18_id
UDMBCSSLTHHNCD-KQYNXXCUSA-N	UDMBCSSLTHHNCD	Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	5'-adenylic acid	"[""5'-adenylic acid"", ""adenosine 5'-monophosphate"", 'Adenosine monophosphate', 'adenosine phosphate', '61-19-8', 'adenylic acid', ""adenosine 5'-phosphate"", ""5'-AMP"", 'adenylate', 'Phosphentaside', 'Adenovite', 'Cardiomone', 'Phosaden', 'Phosphaden', 'Lycedan', 'AMP', ""Adenosine-5'-monophosphate"", 'Vitamin B8', 'My-B-Den', 'Myoston', 'Monophosphadenine', ""5'-adenosine monophosphate"", 'Muskeladenylsaeure', 'AMP (nucleotide)', 'Ergadenylic acid', 'Muscle adenylic acid', 'a-5mp', 'Adenosini phosphas', ""Adenosine 5'-(dihydrogen phosphate)"", 'Adenyl', 'Fosfato de adenosina', ""Adenosine-5'-monophosphoric acid"", ""Adenosine 5'-phosphoric acid"", ""Phosphate d'adenosine"", 'PAdo', 'adenosine-monophosphate', ""adenosine-5'P"", 'Adenosine-5-monophosphoric acid', 'Muskeladenosin-phosphorsaeure', 'Adenylic acid (VAN)', ""Ado5'P"", ""Adenosine 5'-monophosphoric acid"", 'adenosine-phosphate', ""5'-O-phosphonoadenosine"", 'A5MP', 'AMP (VAN)', 'NSC-20264', 'Adenosini phosphas [INN-Latin]', 'Adenosine, mono(dihydrogen phosphate) (ester)', 'HSDB 3281', 'A 5MP', 'Fosfato de adenosina [INN-Spanish]', ""Phosphate d'adenosine [INN-French]"", 'CHEBI:16027', 'BRN 0054612', 'EINECS 200-500-0', 'NSC 20264', 'UNII-415SHH325A', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate', 'DTXSID5022560', '415SHH325A', '((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', 'Adenosine phosphate [USAN:BAN:INN]', ""Adenosine 5' monophosphate"", 'CHEMBL752', '{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid', 'DTXCID002560', 'Adenosine 5-Monophosphate', '4-26-00-03615 (Beilstein Handbook Reference)', 'NCGC00163319-01', 'NCGC00163319-03', ""ADENOSINE 5'-(DIHYDROGEN PHOSPHATE)."", '136920-07-5', '122768-03-0', 'Adenosini phosphas (INN-Latin)', 'Adenosine-5-phosphate', 'ADENOSINE PHOSPHATE (MART.)', 'ADENOSINE PHOSPHATE [MART.]', 'NSC20264', ""5'-ADENYLIC ACID (USP-RS)"", ""5'-ADENYLIC ACID [USP-RS]"", 'Fosfato de adenosina (INN-Spanish)', ""Phosphate d'adenosine (INN-French)"", ""Adenosine-5'-Monophosphate, Free acid"", '7gpb', '8gpb', 'CAS-61-19-8', 'Adenosine phosphate [USAN:INN:BAN]', ""adenosin-5'-monophosphat"", 'Adenyl (TN)', 'MFCD00005750', 'MFCD00149360', ""Adenosine 5' Phosphate"", 'Adenosin-5-monophosphate', ""Adenosine5'-monophosphate"", ""5'-Phosphate, Adenosine"", 'Adenosine 5 -monophosphate', 'Adenosine Monophosphate (Amp)', 'Muscle adenylate', 'adenosina fosfato', ""5'adenylic acid"", 'Adenosine phosphate (USAN/INN)', '1pyg', '2gsu', ""5'-adenylate"", 'My-beta-Den', '67583-85-1', 'T-ADENYLIC', '1ua4', '1z6s', 'Adenosine 5monophosphate', ""adenosine 5'-phosphates"", ""Adenosine 5'-phosphorate"", 'Prestwick0_000356', 'Prestwick1_000356', 'Prestwick2_000356', 'Prestwick3_000356', 'bmse000005', 'bmse000873', 'bmse000992', 'Epitope ID:137353', 'Adenosine-5-monophosphorate', 'SCHEMBL5588', '5-AMP', ""Adenosine-5'-monophosphorate"", 'BSPBio_000451', 'SPBio_002372', 'BPBio1_000497', 'GTPL2455', ""[3h]adenosine 5'-monophosphate"", 'Adenosine phosphate(Vitamin B8)', 'SCHEMBL18287224', ""5'-ADENYLIC ACID [MI]"", 'BDBM18137', 'CHEBI:22256', 'CHEBI:37096', ""5'-ADENYLIC ACID [FCC]"", 'ADENOSINE PHOSPHATE [INN]', 'C01EB10', '[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate', 'ADENOSINE PHOSPHATE [HSDB]', 'ADENOSINE PHOSPHATE [INCI]', 'ADENOSINE PHOSPHATE [USAN]', 'ADENOSINE PHOSPHATE [VANDF]', '7A8E6D15-9136-44C1-88C9-E1A224638E56', 'AMY30021', 'HY-A0181', 'Tox21_112046', 'ADENOSINE PHOSPHATE [WHO-DD]', 's9366', 'AKOS015833068', 'AKOS015888563', 'Tox21_112046_1', 'CCG-267996', 'DB00131', 'NCGC00163319-02', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', 'AS-11783', 'BP-58695', 'A0158', 'CS-0017523', 'C00020', 'D02769', 'F20323', 'EN300-1700412', ""Adenosine-3(+2')-monophosphoric acid monohydrate*"", 'Q318369', 'J-700145', 'W-105182', ""Adenosine 5'-monophosphate-Agarose, lyophilized powder"", ""Adenosine 5'-monophosphate-Agarose, saline suspension"", 'Z2216887941', '9H-Purin-6-amine, 9-(5-O-phosphono-.beta.-D-ribofuranosyl)-', '9H-purin-6-amine, 9-(5-O-phosphono-beta-D-ribofuranosyl)-', '[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;hydrate', '53624-78-5', ""Adenosine 5'-monophosphate-Agarose, lyophilized powder, Contains lactose stabilizers that must be removed prior to use."", ""Adenosine 5'-monophosphate, free acid"", ""adenosine-5'-phosphoric acid"", ""Adenosine 5\\'-monophosphate monohydrate"", ""Adenosine Monophosphate (5'-Adenylic Acid)"", 'DB-022416', ""5'-adenylic acid"", 'Adenosine monophosphate', '61-19-8']"	347.063084	-2.6720299999999995	both	mcebio	pluskal_mce_1D2_L18_id
RENRQMCACQEWFC-UGKGYDQZSA-N	RENRQMCACQEWFC	CCOC1CCN(Cc2c3cc[nH]c3c(C)cc2OC)C(c2ccc(C(=O)O)cc2)C1	CCO[C@H]1CCN(Cc2c3cc[nH]c3c(C)cc2OC)[C@H](c2ccc(C(=O)O)cc2)C1	Iptacopan	['Iptacopan', '1644670-37-0', 'LNP023', 'LNP-023', 'NVP-LNP023', 'Iptacopan [INN]', 'Iptacopan [USAN]', 'NVP-LNP023-NX', '8E05T07Z6W', 'Iptacopan [USAN:INN]', 'UNII-8E05T07Z6W', '4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid', 'Benzoic acid, 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-piperidinyl]-', 'WHO 11259', '4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid', 'Benzoic acid, 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)-2-piperidinyl)-', 'iptacopanum', '4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid', '4-{(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl}benzoic acid', 'IPTACOPAN [WHO-DD]', 'CHEMBL4594448', 'SCHEMBL16400416', 'GTPL10710', 'LNP 023', 'LNP023?', 'CHEBI:229652', 'RENRQMCACQEWFC-UGKGYDQZSA-N', 'US9682968, Example-26a', 'BDBM160475', 'EX-A5728', 'AKOS040733609', 'AT30389', 'compound 41 [PMID: 32073845]', 'MS-27420', 'HY-127105', 'CS-0093107', 'A935227', '4-((2S,4S)-(4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl))benzoic acid', '4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoicacid', 'JGQ', 'Iptacopan', 'Iptacopan', '1644670-37-0']	422.220557	3.8156500000000015	positive	mcebio	pluskal_mce_1D2_L19_id
TZJALUIVHRYQQB-XLRXWWTNSA-N	TZJALUIVHRYQQB	COc1ccc(-c2c(OC3OC(C)C(O)C(O)C3O)c(=O)c3c(o2)c(CC=C(C)C)c(OC2OC(CO)C(O)C(O)C2O)cc3O)cc1	COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1	Icariin	"['Icariin', '489-32-7', 'Ieariline', '5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'CHEBI:78420', 'MFCD00210516', 'VNM47R2QSQ', 'Icariine', '5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one', 'SMR000466309', 'UNII-VNM47R2QSQ', '-Anhydroicaritin', '3-((6-Deoxymannopyranosyl)oxy)-7-(glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one', 'Epimedii herba icariin', 'Spectrum2_001695', 'Spectrum3_001130', 'Spectrum4_001975', 'Spectrum5_000933', 'Icariin, analytical standard', 'BSPBio_002599', 'KBioGR_002475', 'MLS000759413', 'MLS001424083', 'MLS006011789', 'SCHEMBL312615', 'SPECTRUM1505257', 'SPBio_001650', 'CHEMBL553204', 'Icariin, >=94% (HPLC)', 'KBio3_002099', 'DTXSID00964133', 'TZJALUIVHRYQQB-XLRXWWTNSA-N', 'HMS2051J13', 'HMS2235I20', '3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one', 'BCP18807', 'EPIMEDII HERBA ICARIIN [MI]', 'EX-A6783', 'HY-N0014', 'BDBM50027363', 'CCG-38780', 'AKOS005614005', 'AM85785', 'CCG-100955', 'CS-3675', 'DB12052', 'NC00205', 'SDCCGMLS-0066754.P001', 'NCGC00178583-01', '1ST40107', '3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside', '4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-', 'VS-02526', 'NS00014970', 'C17555', 'AB00639912-06', 'A827628', 'SR-01000759346', 'Q-100549', 'Q5985057', 'SR-01000759346-4', 'BRD-K65639003-001-02-5', 'BRD-K65639003-001-05-8', 'BRD-K65639003-001-09-0', ""4'-O-methyl-8-gamma,gamma-dimethylallylkaempferol-3-rhamnoside-7-glucoside"", '4H-1-BENZOPYRAN-4-ONE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-', '5-Hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-(((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one', '5-HYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)-7-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]-4H-CHROMEN-4-ONE', '5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'Horny goat weed', 'BBL010487', 'STK801622', ""3,5-dihydroxy-4\\'-methoxy-6\\'\\',6\\'\\'-dimethyl-4\\'\\',5\\'\\'-dihydropyrano[2\\'\\',3\\'\\':7,8]-flavone"", 'Icariin', 'Icariin', '489-32-7']"	676.236721	-1.7449999999999963	both	mcebio	pluskal_mce_1D2_L19_id
STQGQHZAVUOBTE-VGBVRHCVSA-N	STQGQHZAVUOBTE	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O	daunorubicin	['daunorubicin', 'Daunomycin', '20830-81-3', 'Acetyladriamycin', 'Leukaemomycin C', 'Rubidomycin', 'Cerubidine', '(+)-Daunomycin', 'DaunoXome', 'Daunorubicinum', 'Daunorubicine', 'Cerubidin', 'RP 13057', 'Rubomycin C', 'FI 6339', 'Daunorubicin (INN)', 'NSC-82151', 'Daunarubicinum', 'Daunorrubicina', 'DaunoXome (TN)', 'Daunamycin', 'FI-6339', 'FI6339', 'ZS7284E0ZP', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S-cis)-8-Acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione', 'DTXSID7022883', 'CHEBI:41977', 'RP-13057', 'NCGC00024246-05', 'Anthracycline', 'Anthracyline', 'NDC-0082-4155', 'DAUNORUBICIN [INN]', '5,12-Naphthacenedione,8-acetyl-10-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)-', 'Daunorubicinum [INN-Latin]', 'DTXCID402883', 'MLS000069508', 'Daunorubicin [INN:BAN]', 'NSC-83142', 'RCRA waste no. U059', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(8S,10S)-8-acetyl-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione', 'CAS-20830-81-3', 'NSC82151', 'SMR000058559', 'CCRIS 914', 'SR-01000000033', 'SR-05000001600', 'HSDB 5095', 'NCI-C04693', 'EINECS 244-069-7', 'NSC 83142', 'VS-103', 'BRN 1445583', 'Tocris-1467', 'Daunorubicin(Daunomycin)', 'AI3-52942', 'Prestwick3_000487', 'DAUNOMYCIN [IARC]', 'DAUNORUBICIN [MI]', 'CHEMBL178', 'DAUNORUBICIN [HSDB]', 'SCHEMBL3041', 'DAUNORUBICIN [VANDF]', 'EPIRUBICIN IMPURITY D', 'UNII-ZS7284E0ZP', 'BSPBio_000353', 'DAUNORUBICIN [MART.]', '5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-', 'cid_62770', 'DAUNORUBICIN [WHO-DD]', 'BPBio1_000389', 'GTPL7063', 'BDBM32017', 'EX-A1337A', 'Valrubicin impurity, daunorubicin', 'STQGQHZAVUOBTE-VGBVRHCVSA-N', 'Daunomycin;RP 13057;Rubidomycin', 'DAUNORUBICIN [ORANGE BOOK]', 'HMS2089H04', 'HMS2091K06', 'Pharmakon1600-01500223', 'VYXEOS COMPONENT DAUNORUBICIN', 'Tox21_110896', 'BDBM50368352', 'GR-318', 'HY-13062A', 'LMPK13050002', 'MFCD00866340', 'NSC756717', 'Tox21_110896_1', 'CCG-212559', 'CS-2004', 'DB00694', 'NSC-756717', 'NCGC00024246-06', 'NCGC00024246-07', 'NCGC00024246-09', 'NCGC00024246-10', 'NCGC00024246-12', 'NCGC00024246-15', 'NCGC00024246-18', 'NCGC00025173-01', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methyloxy)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranoside', '(7S,9R)-9-Acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)-', 'SBI-0206677.P002', 'AB00514669', 'C01907', 'D07776', 'Epirubicin hydrochloride impurity, daunorubicin-', 'AB00514669-09', 'AB01644616_09', 'AB01644616_10', 'EN300-7479232', 'A814957', 'Q411659', 'SR-01000000033-4', 'SR-05000001600-1', 'SR-05000001600-2', 'BRD-K43389675-001-01-3', 'BRD-K43389675-003-02-7', 'BRD-K43389675-003-03-5', 'BRD-K43389675-003-20-9', 'EPIRUBICIN HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'VALRUBICIN IMPURITY, DAUNORUBICIN [USP IMPURITY]', '2-HYDROXY-5-(4-NITRO-PHENYLSULFAMOYL)-BENZOICACID', 'DOXORUBICIN HYDROCHLORIDE IMPURITY A [EP IMPURITY]', 'EPIRUBICIN HYDROCHLORIDE IMPURITY, DAUNORUBICIN- [USP IMPURITY]', '(1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSIDE', '(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione chloride', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone;hydrochloride', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(8S,10S)-8-ACETYL-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-6,8,11-TRIHYDROXY-1-METHOXY-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE', '(8S-cis)-8-Acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro--6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', '5,12-NAPHTHACENEDIONE, 8-ACETYL-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL))OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-, (8S-CIS)-', '23541-50-6', 'Daunorubicin (hydrochloride)', 'DAUNORUBICIN HYDROCHLORIDE', 'DAUNORUBICIN HCL', 'Daunomycin hydrochloride', 'Rubidomycin hydrochloride', 'RP 13057 hydrochloride', 'Daunomycin HCL', 'NDC 0082-4155', 'RP-13057 Hydrochloride', 'Daunoblastin', 'Ondena', 'Rubomycin', 'FI 6339 [as the base]', 'Daunomycin, hydrochloride', 'UD984I04LZ', 'Daunorubicin (as hydrochloride)', '(8S,10S)-8-acetyl-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', 'FI 6339 HYDROCHLORIDE', 'FI-6339 HYDROCHLORIDE', 'DTXSID0033382', '(8S-cis)-8-Acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione hydrochloride', 'Daunoblastina', 'RP 13057 [as the base]', 'Daunomycin chlorohydrate', 'MFCD04974507', 'RP 13057 [AS THE BASE)', 'CCRIS 915', 'MLS001336042', 'EINECS 245-723-4', 'UNII-UD984I04LZ', 'C27H29NO10.HCl', 'Daunorubicin HCl (Daunomycin HCl)', 'AI3-44887', 'Daunomycin; RP 13057; Rubidomycin', 'Cerubidine (TN)', 'Daunorubicin,(S)', 'Daunorubicin hydrochloride(BICINS)', '(8S,10S)-8-acetyl-10-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', '(8S,10S)-8-Acetyl-10-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy]-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione Hydrochloride', 'SMR000768722', 'Daunorubicin hydrochloride [USAN:USP:JAN]', 'Daunorubicin HCl- Bio-X', 'SCHEMBL4444', 'CAS-23541-50-6', 'CHEMBL1563', '(1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside hydrochloride', 'MLS002222263', 'DTXCID8013382', 'CHEBI:31456', 'EX-A2649', 'Tox21_201159', 'CCG-39942', 'HB4376', 's3035', 'AKOS015920259', 'CS-1271', 'Daunorubicin hydrochloride (JP17/USP)', 'DAUNORUBICIN HYDROCHLORIDE [MI]', 'KS-5149', 'DAUNORUBICIN HYDROCHLORIDE [JAN]', 'DAUNORUBICIN HYDROCHLORIDE [USAN]', 'NCGC00024246-03', 'NCGC00258711-01', '5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl))oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-, hydrochloride', '5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trhydroxy-1-methoxy-, hydrochloride, (8S,10S)-', '5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-, hydrochloride', 'BD164356', 'DAUNORUBICIN HYDROCHLORIDE [MART.]', 'DAUNORUBICIN HYDROCHLORIDE [VANDF]', 'HY-13062', 'DAUNORUBICIN HYDROCHLORIDE [USP-RS]', 'DAUNORUBICIN HYDROCHLORIDE [WHO-DD]', 'Daunorubicin hydrochloride, >=90% (HPLC)', 'D01264', 'DAUNORUBICIN HYDROCHLORIDE [ORANGE BOOK]', 'WP900 hydrochloride, >=95% (HPLC), solid', 'DAUNORUBICIN HYDROCHLORIDE [EP MONOGRAPH]', 'DAUNORUBICIN HYDROCHLORIDE [USP IMPURITY]', 'A816764', 'DAUNORUBICIN HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000000033-6', 'SR-05000001600-3', 'Q27291034', 'Daunorubicin hydrochloride, meets USP testing specifications', 'Daunorubicin Hydrochloride; RP 13057 Hydrochloride; Daunomycin', 'Daunorubicin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Daunorubicin hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSIDE HYDROCHLORIDE', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranoside hydrochloride', '(8S,10S)-8-acetyl-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dionehydrochloride', '(8S,10S)-8-Acetyl-10-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyransoyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione hydrochloride', '5,12-NAPHTHACENEDIONE, 8-ACETYL-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL))OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-, (8S-CIS)-, HYDROCHLORIDE', '5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, hydrochloride, (8S,10S)-', 'Daunorubicin hydrochloride;(8S,10S)-8-Acetyl-10-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy]-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione Hydrochloride', 'Daunomycin (hydrochloride); RP 13057 (hydrochloride); Rubidomycin (hydrochloride)', 'daunorubicin', 'Daunorubicin (hydrochloride)', '23541-50-6']	527.179146	-0.686589999999998	positive	mcebio	pluskal_mce_1D2_L19_id
WTCNPITUIDRZKR-UHFFFAOYSA-N	WTCNPITUIDRZKR	N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1	N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1	HBV-IN-4	['HBV-IN-4', '2305897-84-9', '4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoropyridin-3-yl]-1-oxophthalazin-2-yl]methyl]benzonitrile', 'CHEMBL4643917', 'SCHEMBL22064449', 'EX-A7607', 'AKOS040755441', 'MS-28925', 'HY-131343', 'CS-0133443', 'G17649', 'HBV-IN-4', 'HBV-IN-4', '2305897-84-9']	479.116045	2.5375000000000005	negative	mcebio	pluskal_mce_1D2_L19_id
FBSFWRHWHYMIOG-UHFFFAOYSA-N	FBSFWRHWHYMIOG	COC(=O)c1cc(O)c(O)c(O)c1	COC(=O)c1cc(O)c(O)c(O)c1	METHYL GALLATE	['METHYL GALLATE', 'Methyl 3,4,5-trihydroxybenzoate', '99-24-1', 'Gallic acid methyl ester', 'Methylgallate', 'Benzoic acid, 3,4,5-trihydroxy-, methyl ester', 'Gallic acid, methyl ester', 'CCRIS 5567', 'methyl galloate', 'AI3-00861', '3,4,5-Trihydroxy-benzoic acid methyl ester', 'EINECS 202-741-7', 'NSC 363001', 'UNII-623D3XG80C', 'BRN 2113180', '3,4,5-Trihydroxybenzoic acid methyl ester', '623D3XG80C', 'MFCD00002194', 'NSC-363001', 'CHEMBL65675', 'CHEBI:145828', '4-10-00-01998 (Beilstein Handbook Reference)', 'NSC363001', 'M G', 'Methyl gallate;', 'methyl-3,4,5-trihydroxybenzoate', 'GALLINCIN', 'Gallic acid-methyl ester', 'cid_7428', '6-methylthiomorpholin-3-one', 'SCHEMBL39513', 'MLS000574912', 'DTXSID3059189', 'HMS2210A23', 'HMS3346G16', 'HY-N2010', 'BBL010505', 'BDBM50187133', 's3790', 'STL146151', 'methyl 3,4,5-tris(oxidanyl)benzoate', 'AKOS000277450', 'GALLIC ACID METHYL ESTER [MI]', 'CCG-266463', 'Methyl 3,4,5-trihydroxybenzoate, 98%', 'NCGC00247606-01', 'NCGC00247606-02', 'AC-11364', 'AC-34481', 'AS-14808', 'SMR000156263', 'SY011144', 'DB-057768', 'CS-0018330', 'G0017', 'NS00040545', 'EN300-393116', 'A845986', 'CS-008/03903045', 'W-100047', 'Q15425833', 'Gallincin;NSC 363001;Methyl-3,4,5-trihydroxybenzoate', 'Z1255434713', 'InChI=1/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H', 'Gallic acid methyl', 'ACT10740', 'FT-0626596', 'Gallincin; NSC 363001', 'METHYL GALLATE', 'Methyl gallate', '99-24-1']	184.037173	-0.8519400000000001	negative	mcebio	pluskal_mce_1D2_L19_id
LDCYZAJDBXYCGN-VIFPVBQESA-N	LDCYZAJDBXYCGN	NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O	5-hydroxy-L-tryptophan	['5-hydroxy-L-tryptophan', 'L-5-Hydroxytryptophan', 'oxitriptan', '4350-09-8', '5-hydroxytryptophan', 'Levothym', 'Cincofarm', 'L-5-Htp', 'Pretonine', 'Oxyfan', 'Quietim', 'Levotinine', 'Serotonyl', 'Telesol', 'Triptene', '5-Hydroxytryptophan L-form', 'hydroxytryptophan', '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid', 'Tript-OH', '(S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid', 'Tryptophan, 5-hydroxy-', 'L-Tryptophan, 5-hydroxy-', 'Oxitriptan [INN]', 'Oxitriptano', 'Oxitriptanum', 'Tripten', '5-Hydroxyl-L-tryptophan', '(S)-5-Hydroxytryptophan', 'C1LJO185Q9', 'CCRIS 4418', 'CHEBI:17780', 'EINECS 224-411-1', 'MFCD00064341', 'Oxitriptanum [INN-Latin]', 'H-Trp(5-OH)-OH', 'Oxitriptano [INN-Spanish]', 'BRN 0088200', 'UNII-C1LJO185Q9', 'Ro 3-5940 HCl', 'DTXSID1025437', 'Oxitriptan (INN)', 'NCGC00091062-04', 'Oxitriptanum (INN-Latin)', 'L-2-Amino-3-(5-hydroxyindolyl)propionic acid', 'Oxitriptano (INN-Spanish)', 'OXITRIPTAN (MART.)', 'OXITRIPTAN [MART.]', 'Dl-oxitriptan', 'Tryptophan, 5-hydroxy-, L-', 'DTXCID005437', '5-hydroxy-L-tryptophane', '5-hydroxy tryptophan', '(S)-2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoic Acid (5-Hydroxytryptophan)', 'CAS-4350-09-8', '5-hydroxytryptophan, dl-', '5-Hydroxytryptophan L form', 'Tryptophan, 5-hydroxy-, dl', '5-22-14-00278 (Beilstein Handbook Reference)', 'Serotain', 'L-oxitriptan', 'Oxitriptan 1', '5-HTP Phenolic', 'Levothym (TN)', '5-Hydroxytryptophane', '5HTP', 'Lopac-H-9772', 'bmse000457', '5-HYDROXY-TRYPTOPHAN', 'OXITRIPTAN [WHO-DD]', 'Lopac0_000627', 'SCHEMBL43243', 'MLS002153452', '(2S)-2-amino-3-(5-hydroxyindol-3-yl)propanoic acid', 'CHEMBL350221', 'GTPL4671', '5-Hydroxy-L-tryptophan, powder', 'HYDROXYTRYPTOPHAN [INCI]', 'HYDROXYTRYPTOPHAN [VANDF]', 'N06AX01', 'HMS2231H15', 'HMS3261N16', 'HY-B1716', 'Tox21_111073', 'Tox21_201032', 'Tox21_500627', 'BDBM50403163', 's4769', 'AKOS004119863', 'Tox21_111073_1', 'CCG-204715', 'CS-W019879', 'DB02959', 'LP00627', 'SDCCGSBI-0050608.P002', '5-HYDROXY-L-TRYPTOPHAN [USP-RS]', '5-HYDROXYTRYPTOPHAN L-FORM [MI]', 'NCGC00015526-01', 'NCGC00091062-01', 'NCGC00091062-02', 'NCGC00091062-03', 'NCGC00091062-05', 'NCGC00091062-06', 'NCGC00091062-07', 'NCGC00091062-08', 'NCGC00091062-09', 'NCGC00091062-12', 'NCGC00258585-01', 'NCGC00261312-01', 'NCGC00601952-15', 'AC-24420', 'AS-12269', 'SMR001230815', 'TRYPTOPHAN IMPURITY D [EP IMPURITY]', 'AM20060629', 'EU-0100627', 'H0531', 'NS00002848', 'C00643', 'D07339', 'H 9772', 'L-5-Hydroxytryptophan (L-5-HTP; Oxitriptan)', 'EN300-1720935', 'A826297', 'Q238544', 'SR-01000075584', 'N-ACETYLTRYPTOPHAN IMPURITY D [EP IMPURITY]', 'Q-200544', 'SR-01000075584-1', 'S(+)-1-alpha-Amino-5-hydroxyindole-3-propionic acid', '2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoicacid', 'Z2044741046', '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoicacid', 'CDAD59D9-D915-46DD-8029-48C808976B7C', '5-Hydroxy-L-tryptophan, United States Pharmacopeia (USP) Reference Standard', '4PQ', '5-HTP', '5 Hydroxytryptophan', 'Tryptophan, 5-HTP', 'L-5-HTTP', '5-hydroxytryptophan - 5-HTP', '5-Hydroxy L-Tryptophan-[d4]', 'Oxitriptan (5-Hydroxy-L-tryptophan)', '2-Amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid', 'L-5-HTP; Oxitriptan', '5-hydroxy-L-tryptophan', 'L-5-Hydroxytryptophan', '4350-09-8']	220.084792	-0.1176400000000004	both	mcebio	pluskal_mce_1D2_L19_id
LZJRNLRASBVRRX-ZDUSSCGKSA-N	LZJRNLRASBVRRX	COc1c(O)cc2CC3c4c(cc(O)c(OC)c4-c2c1)CCN3C	COc1c(O)cc2C[C@H]3c4c(cc(O)c(OC)c4-c2c1)CCN3C	Boldine	['Boldine', '476-70-0', 'Uniboldina', 'Boldin', '(S)-Boldine', 'Boldine chloroform', '1,10-Dimethoxy-2,9-dihydroxyaporphine', '(+)-Boldine', 'NSC 65689', 'EINECS 207-509-9', '1,10-Dimethoxy-6a-alpha-aporphine-2,9-diol', '2,9-Dihydroxy-1,10-dimethoxyaporphine', 'BRN 0094036', 'UNII-8I91GE2769', '(S)-(+)-Boldine', '8I91GE2769', 'CHEBI:3148', 'CHEMBL388342', '6aalpha-Aporphine-2,9-diol, 1,10-dimethoxy-', '5-21-06-00118 (Beilstein Handbook Reference)', '(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol', '4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)-', '6a-alpha-APORPHINE-2,9-DIOL, 1,10-DIMETHOXY-', '2,6-dihydroxy-3,5-dimethoxyaporphine', '(S)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol', '4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-', '4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-', 'BOLDINE (EP MONOGRAPH)', 'BOLDINE [EP MONOGRAPH]', 'NSC-65689', '(6AS)-5,6,6A,7-TETRAHYDRO-1,10-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-2,9-DIOL', '(+)-(S)-Boldine', 'MFCD00135040', 'Aprophine alkaloid', '4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)-', 'Prestwick_46', 'BOLDINE [MI]', 'Prestwick3_000600', '1,10-dimethoxy-6aalpha-aporphine-2,9-diol', 'BOLDINE [WHO-DD]', 'Boldine, analytical standard', 'BSPBio_000480', 'cid_10154', 'MLS002153899', 'SCHEMBL177550', 'BPBio1_000528', 'cid_248507', 'DTXSID40883394', 'HMS2096H22', 'HMS2235B04', 'HY-N6973', 'TNP00245', 'BDBM50202318', 's9050', 'ZB1855', 'Boldine, analytical reference material', 'AKOS015912953', 'CCG-208461', '5,6,6a,7-Tetrahydro-1,10-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-2,9-diol', 'NCGC00016454-01', 'NCGC00016454-02', 'NCGC00017314-01', 'NCGC00179547-01', 'AC-34043', 'AS-17759', 'CAS-476-70-0', 'SMR001233248', '1ST159059', 'CS-0013445', 'NS00004847', 'C09365', '1,10-Dimethoxy-6a-.alpha.-aporphine-2,9-diol', '6a.alpha.-Aporphine-2,9-diol, 1,10-dimethoxy-', 'A872092', 'Q2070105', '1,10-DIMETHOXY-6A.ALPHA.-APORPHINE-2,9-DIOL', 'BRD-K03440695-001-02-6', 'Boldine, European Pharmacopoeia (EP) Reference Standard', '1,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol, (S)-', '(9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadeca-1(16),2,4,6,13(17),14-hexaene-5,15-diol', 'ex Peumus boldus', 'Boldine', 'Boldine', '476-70-0']	327.147058	0.4733099999999999	positive	mcebio	pluskal_mce_1D2_L19_id
TUVCWJQQGGETHL-UHFFFAOYSA-N	TUVCWJQQGGETHL	Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1	Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1	PI-103	"['PI-103', '371935-74-9', ""3-(4-morpholinopyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol"", 'PI103', 'PI 103', 'PIK-103', 'UNII-YQX02F616F', ""Phenol, 3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]-"", 'YQX02F616F', 'CHEBI:90524', '371935-74-9 (free base)', ""3-[4-(4-Morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol"", ""Phenol, 3-(4-(4-morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-"", 'PI-103 hydrobromide', '3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol', ""3-(4-Morpholin-4-Ylpyrido[3',2':4,5]furo[3,2-D]pyrimidin-2-Yl)phenol"", 'X6K', 'PI 103 hydrobromide', 'Kinome_3597', '2x6k', 'PI 3-K Inhibitor V', '3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol', 'mTOR Inhibitor, PI103', 'PI-103 HCl', 'MLS006010988', 'SCHEMBL258242', 'CHEMBL573339', 'GTPL5701', 'BDBM25045', 'cid_9884685', 'DTXSID40190676', 'EX-A039', 'PIK 103', '4l23', 'pyridofuropyrimidine derivative, 2', 'TUVCWJQQGGETHL-UHFFFAOYSA-N', 'BCPP000107', 'HMS3229C15', 'HMS3244E11', 'HMS3244E12', 'HMS3244F11', 'HMS3295E19', 'HMS3650M10', 'HMS3654E09', 'AMY23717', 'BCP01923', 'BCP19373', 'MFCD11983145', 'NSC759676', 'NSC776996', 's1038', 'AKOS024462563', 'CCG-101301', 'compound 2 [PMID: 17601739]', 'CS-0127', 'NSC-759676', 'NSC-776996', 'PI-103?', 'NCGC00187906-01', 'NCGC00187906-02', 'NCGC00187906-03', 'NCGC00187906-15', '3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol', '3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl]phenol', 'AC-31514', 'AS-16221', 'HY-10115', 'SMR002530603', 'FT-0712341', 'SW218117-2', 'SR-01000946304', 'SR-01000946304-1', 'BRD-K67868012-003-01-5', 'Q27088379', '3-(4-morpholinopyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol', '3-[4-(4-morpholinyl)-2-pyrido[2,3]furo[2,4-b]pyrimidinyl]phenol', '3-(4-(4-morpholinyl)pyrido[3?,2?:4,5]furo[3,2-d]pyrimidin-2- yl)phenol', '3-(4-morpholin-4-ylpyrido[3 ,2 :4,5]furo[3,2-d]pyrimidin-2-yl)phenol', ""3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]"", ""3-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol"", '3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-4-yl]phenol', ""3-(4-(4-Morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol"", 'EC-000.2123', '371935-79-4', 'PI-103 (Hydrochloride)', 'PI 103 HYDROCHLORIDE', 'PI-103 Hydrochloride', '3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol;hydrochloride', 'CHEMBL538346', ""3-[4-(4-Morpholinylpyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol hydrochloride"", 'PI-103, Hydrochloride', 'PI-103Hydrochloride', 'C19H16N4O3.HCl', 'DTXSID30587490', 'WPA93574', 'WPA93579', 'HB2797', 'HY-10115A', 'LT0082', 'AKOS024457341', 'CS-0760', 'SB10966', ""3-(4-Morpholinopyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol hydrochloride"", ""3-[4-(4-Morpholinylpyrido[3',2':4,5]f uro[3,2-d]pyrimidin-2-yl]phenol hydrochloride"", 'MS-26340', 'PI 103 hydrochloride;PI103 hydrochloride', 'E98847', 'A924086', 'PI-103 - CAS 371935-74-9', ""3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]-phenol hydrochloride"", ""3-[4-(4-Morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol monohydrochloride"", ""3-[4-(Morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol--hydrogen chloride (1/1)"", 'PI-103', 'PI-103 (Hydrochloride)', '371935-79-4']"	348.12224	0.9003199999999998	positive	mcebio	pluskal_mce_1D2_L19_id
AQLVRTWKJDTWQQ-SDBHATRESA-N	AQLVRTWKJDTWQQ	O=[N+]([O-])OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O	O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O	Trabodenoson	"['Trabodenoson', '871108-05-3', 'INNO-8875', ""N-Cyclopentyladenosine 5'-nitrate"", ""N6-Cyclopentyladenosine 5'-nitrate"", 'Trabodenoson [USAN:INN]', 'INNO 8875', 'UNII-1T237110W4', 'PJ 875', '((2r,3s,4r,5r)-5-(6-(cyclopentylamino)-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl nitrate', '1T237110W4', 'PJ-875', 'Trabodenoson [INN]', 'Trabodenoson (USAN/INN)', 'TRABODENOSON [USAN]', 'SCHEMBL121828', 'CHEMBL3545407', 'BDBM97464', 'DTXSID90236139', 'BDBM108255', 'INO-8875', 'MFCD28502082', 'AKOS027337131', 'AKOS040754236', 'DB13122', 'AS-52370', 'US8470800, A', 'HY-106007', 'CS-0024616', 'NS00072168', 'D10493', 'P14975', 'US8609833, 17', 'US8609833, 86', 'Q27252846', '[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl nitrate', 'Trabodenoson', 'Trabodenoson', '871108-05-3']"	380.144432	-0.8007299999999999	both	mcebio	pluskal_mce_1D2_L19_id
GTHLUQQEKIJSME-UHFFFAOYSA-N	GTHLUQQEKIJSME	CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)C2O	CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)C2O	HIF-2alpha-IN-2	['HIF-2alpha-IN-2', '1672666-82-8', 'HIF-2|A-IN-2', '3-fluoro-5-[(2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile', 'HIF2|A-IN-2', 'SCHEMBL16560926', 'HIF-2??-IN-2', 'BDBM437977', 'EX-A4729', 'US10597366, Compound 232', 'AKOS040733379', 'MS-25828', 'HY-130264', 'CS-0106152', 'G17646', '3-fluoro-5-[(2-fluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile', 'HIF-2a-IN-2', 'HIF-2α-IN-2', 'HIF-2alpha-IN-2', 'HIF-2α-IN-2', '1672666-82-8']	365.053335	1.62382	negative	mcebio	pluskal_mce_1D2_L19_id
YCWSUKQGVSGXJO-NTUHNPAUSA-N	YCWSUKQGVSGXJO	O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1	O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1	Nifuroxazide	"['Nifuroxazide', '965-52-6', 'Nifuroxazid', 'Dicoferin', 'Diarlidan', 'NSC-759261', 'PM5LI0P38J', 'RC-27109', 'MLS000069620', ""4-Hydroxy-N'-((5-nitrofuran-2-yl)methylene)benzohydrazide"", 'Ercefuryl', 'p-Hydroxybenzoic acid 5-nitrofurfurylidene hydrazide', 'Nifuroxazide (INN)', 'Nifuroxazida', 'Nifuroxazidum', '4-hydroxy-N-[(E)-(5-nitro-2-furyl)methyleneamino]benzamide', 'Ercefurol', 'SMR000058185', 'NIFUROXAZIDE [INN]', 'SJ000287313', 'DTXCID2025343', 'Benzoic acid, 4-hydroxy-, 2-[(5-nitro-2-furanyl)methylene]hydrazide', 'Nifuroxazidum [INN-Latin]', 'Nifuroxazida [INN-Spanish]', 'CCRIS 5490', 'RC 27109', 'p-Hydroxybenzoic acid (5-nitrofurfurylidene)hydrazide', 'R.C. 27-109', 'EINECS 213-522-0', 'UNII-PM5LI0P38J', 'DTXSID4045343', 'BRN 1352180', 'Diaryl', 'Nifuroxazide [INN:BAN:DCF]', 'MFCD00079482', ""4-Hydroxy-N'-(5-nitrofurfuryliden)benzhydrazid"", '5-Nitro-2-furaldehyde p-hydroxybenzoylhydrazone', 'NCGC00016554-01', 'CAS-965-52-6', 'Prestwick_874', ""(Nitro-5' furfurylidene-2') hydroxy-4 benzhydrazide"", 'Opera_ID_40', ""(Nitro-5' furfurylidene-2') hydroxy-4 benzhydrazide [French]"", 'BENZOIC ACID, p-HYDROXY-, (5-NITROFURFURYLIDENE)HYDRAZIDE', 'Prestwick2_000555', 'Prestwick3_000555', 'BSPBio_000629', 'NIFUROXAZIDE [MART.]', 'NIFUROXAZIDE [WHO-DD]', 'SCHEMBL542542', 'SCHEMBL543480', 'BPBio1_000693', 'CHEMBL244888', 'SCHEMBL14608895', 'CHEBI:94556', 'CHEBI:135136', 'YCWSUKQGVSGXJO-NTUHNPAUSA-N', ""4-hydroxy-N'-[(5-nitrofuran-2-yl)methylidene]benzohydrazide"", 'HMS1569P11', 'HMS2096P11', 'HMS3713P11', 'NIFUROXAZIDE [EP IMPURITY]', 'Pharmakon1600-01505788', 'NIFUROXAZIDE [EP MONOGRAPH]', 'HY-B1436', 'Tox21_110491', 'BDBM50396177', 'NSC759261', 's4182', 'AKOS000483758', 'Tox21_110491_1', 'AC-8713', 'CCG-213989', 'CS-4918', 'DB13855', 'NSC 759261', 'NCGC00179496-04', 'AS-13310', 'BIM-0014420.P001', 'SBI-0014420.P002', 'AB00513861', 'D07111', 'AB00513861_02', 'AB00513861_03', 'EN300-1692886', 'Nifuroxazide, VETRANAL(TM), analytical standard', 'A845610', 'EN300-21037331', 'W-100139', 'BRD-K68188368-001-03-7', 'Z49615787', ""4-hydroxy-N'-[(1E)-(5-nitro-2-furyl)methylene]benzohydrazide"", 'Nifuroxazide, European Pharmacopoeia (EP) Reference Standard', ""4-hydroxy-N'-[(1E)-(5-nitrofuran-2-yl)methylidene]benzohydrazide"", 'Benzoic acid, 4-hydroxy-, [(1E)-(5-nitro-2-furanyl)methylene]hydrazide', '4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide', 'STK091243', 'STL454990', '4-Dydroxy-N-[(E)-(5-nitro-2-furyl)methyleneamino]benzamide', ""4-hydroxy-N'-[(E)-(5-nitrofuran-2-yl)methylidene]benzohydrazide"", '4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylidene]benzenecarbohydrazonic acid', 'Nifuroxazide', 'Nifuroxazide', '965-52-6']"	275.05422	0.7048599999999998	both	mcebio	pluskal_mce_1D2_L20_id
QYPNKSZPJQQLRK-UHFFFAOYSA-N	QYPNKSZPJQQLRK	CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1	CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1	Tebufenozide	"['Tebufenozide', '112410-23-8', ""N-tert-Butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide"", 'Confirm', 'Tebufenozide [ISO]', 'RH-5992', 'CHEBI:38452', ""N'-(t-Butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine"", '3,5-Dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide', 'TNN5MI5EKF', 'DTXSID4034948', 'Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide', 'Tebufenozide 100 microg/mL in Acetone', 'Tebufenozide 10 microg/mL in Acetonitrile', '142583-69-5', 'Mimic', ""N-(tert-butyl)-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide"", 'HSDB 7050', 'UNII-TNN5MI5EKF', 'TEBUFENOZIDE [MI]', 'EC 412-850-3', 'TEBUFENOZIDE [HSDB]', 'SCHEMBL64845', 'CHEMBL226968', 'DTXCID2014948', 'HY-B2054', 'Tox21_300685', 'BDBM50178988', 'MFCD00467963', 'AKOS015907787', 'KS-5034', 'NCGC00142339-01', 'NCGC00142339-02', 'NCGC00142339-03', 'NCGC00142339-04', 'NCGC00254593-01', 'AC-12582', 'DB-041089', 'CAS-112410-23-8', 'CS-0014147', 'NS00007887', 'C18526', 'F21406', 'Tebufenozide, PESTANAL(R), analytical standard', 'A802573', 'Q-201782', 'Q7692088', ""N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethyl-benzohydrazide;Tebufenozide"", '3,5-DIMETHYLBENZOIC ACID 1-(1,1-DIMETHYLETHYL)-2-(4-ETHYLBENZOYL)HYDRAZINE', 'FT-0603185', 'Tebufenozide', 'Tebufenozide', '112410-23-8']"	352.215078	4.177990000000004	both	mcebio	pluskal_mce_1D2_L20_id
YIMYDTCOUQIDMT-SNAWJCMRSA-N	YIMYDTCOUQIDMT	COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O	COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O	Diroximel fumarate	['Diroximel fumarate', '1577222-14-0', '2-(2,5-Dioxopyrrolidin-1-yl)ethyl methyl fumarate', 'ALKS-8700', 'Vumerity', 'ALKS8700', 'Diroximel Fumarete', 'RDC-5108', 'BIIB098', 'BIIB-098', 'K0N0Z40J3W', 'ALKS 8700', 'RDC5108', 'Diroximel fumarate [INN]', 'UNII-K0N0Z40J3W', 'Diroximel Fumarete(ALKS-8700)', '4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate', '2-Butenedioic acid (2E)-, 1-(2-(2,5-dioxo-1-pyrrolidinyl)ethyl) 4-methyl ester', '2-(2,5-DIOXOPYRROLIDIN-1-YL)ETHYL METHYL (2E)-BUT-2-ENEDIOATE', 'diroximel-fumarate', 'diroximeli fumaras', 'Vumerity (TN)', 'fumarate de diroximel', 'fumarato de diroximel', 'DIROXIMEL FUMARATE [MI]', 'CHEMBL3989944', 'Diroximel fumarate (USAN/INN)', 'Diroximel fumarate [USAN:INN]', 'SCHEMBL15499960', 'SCHEMBL15511916', 'GTPL10525', '2-(2,5-dioxopyrrolidin-1-yl)', 'DIROXIMEL FUMARATE [USAN]', 'DTXSID101026181', 'BCP20867', 'CNC22214', 'DIROXIMEL FUMARATE [WHO-DD]', 'EX-A2876', 'ALKS-8700;BIIB098;DRF', 'MFCD28502263', 's6421', 'AKOS027256112', 'DB14783', '(2E)-2-Butenedioic acid 1-[2-(2,5-dioxo-1-pyrrolidinyl)ethyl] 4-methyl ester', 'DIROXIMEL FUMARATE [ORANGE BOOK]', 'AS-55046', 'HY-100375', 'CS-0018703', 'Diroximel fumarate; ALKS8700; ALKS 8700', 'D11154', 'W12859', '2-(2,5-Dioxopyrrolidin-1-yl)ethylmethylfumarate', 'EN300-7423866', 'Q27281786', '1-(2-(2,5-Dioxopyrrolidin-1-yl)ethyl) 4-methyl but-2-enedioate', '2-(2,5-Dioxopyrrolidin-1-yl)ethyl methyl (2E)-but- 2-enedioate', '1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 4-methyl (2E)-but-2-enedioate', 'ALKS 8700; BIIB098', 'Diroximel fumarate', 'Diroximel fumarate', '1577222-14-0']	255.074287	-0.592200000000001	missing	mcebio	pluskal_mce_1D2_L20_id
VSJKWCGYPAHWDS-FQEVSTJZSA-N	VSJKWCGYPAHWDS	CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O	camptothecin	"['camptothecin', '7689-03-4', 'Camptothecine', '(S)-(+)-Camptothecin', 'Campathecin', '(+)-Camptothecin', '(+)-Camptothecine', 'd-Camptothecin', '20(S)-Camptothecine', '21,22-Secocamptothecin-21-oic acid lactone', 'NSC94600', 'Camptothecine (S,+)', 'CHEMBL65', ""(S)-4-ethyl-4-hydroxy-1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'NSC-94600', ""(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'MLS000766223', 'XT3Z54Z28A', 'CHEBI:27656', 'MFCD00081076', '(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', 'NSC 100880', '(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione', '(S)-Camptothecin', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (4S)-"", ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (S)-"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (4S)-"", '20(S)-Camptothecin', '4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIBENZO[B,H]FLUORENE-3,13-DIONE', 'SR-01000075798', 'SR-01000597379', 'd-camptothecine', '(s)-camptothecine', 'Camptothecin,(S)', ""(4S)-4-ETHYL-4-HYDROXY-1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE"", ""(S)-4-ethyl-4-hydroxy-1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", ""(S)-4-Ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-(4H,12H)-dione"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (S)-"", 'Prestwick_102', '(+)-Camptothecin;', 'Camptothecine (8CI)', 'Spectrum_000299', 'Tocris-1100', 'SpecPlus_000712', 'Prestwick0_000200', 'Prestwick1_000200', 'Prestwick2_000200', 'Prestwick3_000200', 'Spectrum2_000903', 'Spectrum3_001203', 'Spectrum4_000738', 'Spectrum5_001126', 'CAMPTOTHECIN [MI]', 'Lopac-C-9911', 'SCHEMBL6038', 'UNII-XT3Z54Z28A', 'Lopac0_000341', 'BSPBio_000159', 'BSPBio_002586', 'KBioGR_001036', 'KBioSS_000779', 'KBioSS_002283', 'cid_24360', 'CAMPTOTHECIN [WHO-DD]', 'DivK1c_000826', 'DivK1c_006808', 'SPECTRUM1502232', 'SPBio_000746', 'SPBio_002080', 'BPBio1_000175', 'CCRIS 8162', 'DTXSID0030956', 'HMS502J08', 'KBio1_000826', 'KBio1_001752', 'KBio2_000779', 'KBio2_003347', 'KBio2_005915', 'KBio3_002086', ""4-Ethyl-4-hydroxy-1H-pyrano-[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'NINDS_000826', 'Bio1_000400', 'Bio1_000889', 'Bio1_001378', 'HMS1568H21', 'HMS1921N08', 'HMS2089F08', 'HMS2095H21', 'HMS3261E03', 'HMS3414J17', 'HMS3654D13', 'HMS3678J15', 'HMS3712H21', ""(S)-4-Ethyl-4-hydroxy-1H-pyrano-[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'BCP02857', 'Tox21_500341', 'AC-202', 'BDBM50008923', 'CCG-40255', 'GR-301', 'NSC 94600', 's1288', 'AKOS004119861', 'CS-1049', 'DB04690', 'KS-5235', 'LP00341', 'SDCCGMLS-0066688.P001', 'SDCCGSBI-0050329.P003', 'BRN 0631069', 'CAS-2114454', 'IDI1_000826', 'NCGC00015290-01', 'NCGC00016994-01', 'NCGC00016994-02', 'NCGC00016994-03', 'NCGC00016994-04', 'NCGC00016994-05', 'NCGC00016994-06', 'NCGC00016994-07', 'NCGC00016994-08', 'NCGC00016994-09', 'NCGC00016994-10', 'NCGC00016994-11', 'NCGC00016994-12', 'NCGC00016994-16', 'NCGC00016994-29', 'NCGC00024997-01', 'NCGC00024997-02', 'NCGC00024997-03', 'NCGC00024997-04', 'NCGC00024997-05', 'NCGC00024997-06', 'NCGC00178592-01', 'NCGC00178592-02', 'NCGC00261026-01', '1ST40312', 'HY-16560', 'NCI60_042105', 'SMR000445686', 'SY010324', 'AI3-62475', 'EU-0100341', 'NS00011856', 'SW196414-3', 'C 9911', 'C01897', 'M01564', 'AB00052452-08', 'AB00052452-09', 'AB00052452_10', 'EN300-1725804', '(S)-(+)-Camptothecin, >=90% (HPLC), powder', 'A838882', 'Q419964', 'Q-200785', 'SR-01000075798-1', 'SR-01000075798-4', 'SR-01000597379-1', 'SR-01000597379-3', 'BRD-K37890730-001-09-4', 'BRD-K37890730-001-10-2', 'Z1741982070', '(S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]florene-3,13-dione', '(S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '4-Ethyl-4-hydroxy-1H-pyrano-[3,4:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione', '4-Ethyl-4-hydroxy-1H-pyrano-[3[,4[:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione', '(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione', ""(S)-4-Ethyl-4-hydroxy-1H-pyrano-[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione;(S)-(+)-Camptothecin"", '(S)-4-Ethyl-4-hydroxy-1H-pyrano[3 inverted exclamation mark ,4 inverted exclamation mark :6,7]indolizino[1,2-b]quinoline-3,14-(4H,12H)-dione', ""1H-Pyrano[3',7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (S)-"", ""4(S)-Ethyl-4-hydroxy-1H-pyrano-[3',4':6,7]indolizino[1,2-b]quinoline-3,14 (4H,12H)-dione"", ""4-ethyl-4-hydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-3,14-dione"", '4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (camptothecin or CPT)', '4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (Camptothecin)', '4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (CPT, Camptothecin)', '( )-Camptothecin', 'ACT02668', 'BBL033963', 'STK801886', 'Campathecin; (S)-(+)-Camptothecin; CPT', 'camptothecin', 'Camptothecin', '7689-03-4']"	348.111007	2.00692	positive	mcebio	pluskal_mce_1D2_L20_id
MQJKPEGWNLWLTK-UHFFFAOYSA-N	MQJKPEGWNLWLTK	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	dapsone	"['dapsone', '80-08-0', ""4,4'-Sulfonyldianiline"", ""4,4'-Diaminodiphenyl sulfone"", 'Diaphenylsulfone', ""4,4'-Diaminodiphenylsulfone"", 'Dapson', '4-Aminophenyl sulfone', 'Novophone', 'DADPS', 'Diaphenylsulfon', 'Dapsonum', 'Diphenasone', 'Sulphadione', 'Aczone', 'Sulfona', 'Bis(4-aminophenyl) sulfone', 'p-Aminophenyl sulfone', 'Avlosulfon', 'Avlosulfone', 'Croysulfone', 'Sulfadione', 'Disulone', 'Dumitone', 'Eporal', 'Udolac', 'Sulfona-MAE', 'Bis(p-aminophenyl) sulfone', 'Diphone', 'Diaphenylsulphon', 'p,p-Sulphonylbisbenzamine', ""4,4'-Dapsone"", 'Diaphenylsulphone', 'Metabolite C', 'Sulfonyldianiline', 'p,p-Sulphonylbisbenzenamine', 'Sumicure S', 'Sulphonyldianiline', ""4,4'-Sulfonylbisaniline"", 'Avlosulphone', 'Croysulphone', 'Dubronax', ""p,p'-Diaminodiphenyl sulfone"", 'Dapsona', 'Diaminodiphenyl sulfone', 'Tarimyl', 'Sulfone ucb', 'Diaminodiphenylsulfone', 'NSC-6091', '4-(4-aminophenyl)sulfonylaniline', 'Bis(4-aminophenyl)sulfone', ""4,4'-Sulfonylbisbenzamine"", ""4,4'-Sulfonylbisbenzenamine"", ""Benzenamine, 4,4'-sulfonylbis-"", 'Di(p-aminophenyl) sulfone', 'p,p-Sulphonyldianiline', 'Di(4-aminophenyl) sulfone', ""p,p'-sulfonyldianiline"", 'p,p-Sulfonylbisbenzamine', 'Diaminodifenilsulfona', 'Servidapson', 'DDS, pharmaceutical', 'Di(p-aminophenyl)sulphone', 'p,p-Sulfonylbisbenzenamine', 'Sulphon-mere', ""1,1'-Sulfonylbis(4-aminobenzene)"", 'Araldite HT 976', 'Bis(p-aminophenyl)sulphone', 'Di(4-aminophenyl)sulphone', 'Bis(4-aminophenyl)sulphone', 'p,p-Diaminodiphenyl sulphone', ""N,N'-Diphenyl sulfondiamide"", 'DDS', ""4,4'-Sulphonyldianiline"", ""4,4'-Diaminodiphenyl sulphone"", ""4,4'-Sulphonylbisbenzamine"", ""4,4'-Sulphonylbisbenzenamine"", 'WR 448', '4,4-Diaminodifenylsulfon', ""Diamino-4,4'-diphenyl sulfone"", ""Diamino-4,4'-diphenyl sulphone"", 'NSC 6091D', 'NCI-C01718', ""1,1'-Sulfonylbis[4-aminobenzene]"", ""1,1'-Sulphonylbis(4-aminobenzene)"", ""4,4'-Sulfonylbisbenzeneamine"", ""Aniline, 4,4'-sulfonyldi-"", 'HT 976', '1358F', ""4,4'-Sulfonyldianilin"", ""4,4'-diamino diphenyl sulphone"", 'DTXSID4020371', 'F 1358', ""4,4'-Sulfonyldianiline (Dapsone)"", '4-[(4-aminobenzene)sulfonyl]aniline', 'CHEBI:4325', 'NSC-6091D', 'J04BA02', 'NSC6091', '4-(4-aminobenzenesulfonyl)aniline', 'Diaphenylsulfone (JAN)', 'MFCD00007887', 'CHEMBL1043', '4-(4-amino-benzenesulfonyl)-phenylamine', 'DTXCID00371', 'MLS000069409', '8W5C518302', '4-(4-aminophenylsulfonyl)aniline', 'Sulfanona-mae', 'Sulfon-mere', '1632119-29-9', ""4,4'-DDS"", '4-(4-aminophenylsulfonyl)benzenamine', ""4,4'-Diaminodiphenyl-13C12-sulfone"", 'Di(4-aminophenyl)sulfone', 'HT 9664', 'NCGC00016322-08', 'SMR000059064', 'Hardener HT 976', 'DAPSONE (IARC)', 'DAPSONE [IARC]', 'DDS (pharmaceutical)', 'DAPSONE (MART.)', 'DAPSONE [MART.]', 'DAPSONE (USP-RS)', 'DAPSONE [USP-RS]', ""4,4'-DIAMINO-15N2-DIPHENYL SULFONE"", 'Dapsonum [INN-Latin]', 'Dapsona [INN-Spanish]', 'DSS (VAN)', 'DAPSONE (EP IMPURITY)', 'DAPSONE [EP IMPURITY]', 'DIAPHENYLSULFONE [JAN]', '4-Aminophenylsulfone', 'DAPSONE (EP MONOGRAPH)', 'DAPSONE [EP MONOGRAPH]', ""4,4'-diaminophenyl sulfone"", 'DAPSONE (USP MONOGRAPH)', 'DAPSONE [USP MONOGRAPH]', 'DDS, diaphenylsulfone', ""4,4'-Diaminodiphenyl suphone"", 'Atrisone', 'Diaminodifenilsulfona [Spanish]', '4,4-Diaminodifenylsulfon [Czech]', 'CAS-80-08-0', ""4,4' Diaminophenyl Sulfone"", 'HY 976', 'CCRIS 192', 'Dapsone (USP)', ""Sulfone, 4,4'-Diaminophenyl"", 'Aczone (TN)', 'HSDB 5073', 'SR-01000002976', 'NSC 6091', '4-[(4-aminophenyl)sulfonyl]aniline', ""Sulfone, diphenyl, 4,4'-diamino-"", 'EINECS 201-248-4', '(4-sulfanilylphenyl)amine', 'SULFACETAMIDE SODIUM IMPURITY D (EP IMPURITY)', 'SULFACETAMIDE SODIUM IMPURITY D [EP IMPURITY]', 'AZT + Dapsone cominbation', 'BRN 0788055', 'Daspone', 'Undolac', 'AI3-08087', 'Diaphenyl sulfone', 'Dapsone [USAN:USP:INN:BAN]', 'Dapsonum (Latin)', 'UNII-8W5C518302', 'Dapsone,(S)', 'Prestwick_152', 'Dapsone-d8(major)', 'IN-201', 'BIS SULFONE', 'SEIKACURE S', ""4,4''-dapsone"", 'Spectrum_000888', 'DAPSONE [VANDF]', ""Aniline,4'-sulfonyldi-"", 'DAPSONE [HSDB]', 'DAPSONE [USAN]', 'DAPSONE [INN]', 'DAPSONE [MI]', 'Opera_ID_1950', 'Prestwick0_000035', 'Prestwick1_000035', 'Prestwick2_000035', 'Prestwick3_000035', 'Spectrum2_001133', 'Spectrum3_000375', 'Spectrum4_000310', 'Spectrum5_000825', 'WLN: ZR DSWR DZ', ""4,4''-sulfonyldianiline"", 'DAPSONE [WHO-DD]', 'DAPSONE [WHO-IP]', ""4,4''-sulfonylbisaniline"", ""4'-Diaminodiphenyl sulfone"", 'ACZONE7.5', 'EC 201-248-4', ""4,4'-Sulfonyldiphenylamine"", ""Benzenamine,4'-sulfonylbis-"", 'Oprea1_143052', 'SCHEMBL21428', 'BSPBio_000129', 'BSPBio_002129', 'CBDivE_013582', ""Dianiline, 4,4'-sulfonyl-"", 'KBioGR_000900', 'KBioSS_001368', 'MLS001055349', 'MLS001076146', ""4,4''-Sulfonylbisbenzenamine"", ""4,4'-Sulfonylbis[benzamine]"", '4-Aminophenyl sulfone, 97%', 'BIDD:GT0770', 'DAPSONE [ORANGE BOOK]', 'DivK1c_000573', ""p,p''-diaminodiphenyl sulfone"", 'SPECTRUM1500222', 'SPBio_001025', 'SPBio_002050', ""P,P'-SULPHONYLDIANILINE"", ""4,4''-diaminodiphenyl sulfone"", ""4,4'-diamino diphenyl sulfone"", ""4,4'-sulfonylbis(benzenamine)"", 'BPBio1_000143', '4 4-Diamino Diphenyl Sulfone 99.5%min Cas:80-08-8', 'DAPSONUM [WHO-IP LATIN]', 'GTPL10934', 'HMS501M15', 'KBio1_000573', 'KBio2_001368', 'KBio2_003936', 'KBio2_006504', 'KBio3_001349', ""P,P'-SULFONYLBISBENZAMINE"", 'D10AX05', ""P,P'-SULPHONYLBISBENZAMINE"", 'NINDS_000573', 'HMS1568G11', 'HMS1920C14', 'HMS2091K04', 'HMS2095G11', 'HMS2231G09', 'HMS3259C13', 'HMS3369B11', 'HMS3712G11', 'Pharmakon1600-01500222', 'Dapson 100 microg/mL in Methanol', 'AMY40781', 'HY-B0688', ""P,P'-SULPHONYLBISBENZENAMINE"", ""1,1''-sulfonylbis(4-aminobenzene)"", 'Tox21_110371', 'Tox21_201347', 'Tox21_300558', 'BDBM50029764', 'CCG-40260', 'NSC756716', ""P,P'-DIAMINODIPHENYL SULPHONE"", 's4612', 'AKOS000119322', 'Tox21_110371_1', '4,4-Diaminodifenylsulfon List Acronyms', 'DB00250', 'KS-1450', 'NC00488', 'NSC-756716', 'IDI1_000573', 'NCGC00016322-01', 'NCGC00016322-02', 'NCGC00016322-03', 'NCGC00016322-04', 'NCGC00016322-05', 'NCGC00016322-06', 'NCGC00016322-07', 'NCGC00016322-09', 'NCGC00016322-10', 'NCGC00016322-13', 'NCGC00023946-03', 'NCGC00023946-04', 'NCGC00023946-05', 'NCGC00023946-06', 'NCGC00254533-01', 'NCGC00258899-01', 'AC-10922', '4-[(4-Aminophenyl)sulfonyl]phenylamine #', 'SBI-0051331.P003', 'AB00051962', 'D0089', 'Dapsone, VETRANAL(TM), analytical standard', 'NS00000683', '4 inverted exclamation marka-Sulfonyldianiline', 'EN300-19042', 'C07666', 'D00592', 'AB00051962_19', 'A839828', 'Q422226', '4 inverted exclamation marka-Diaminodiphenyl sulfone', '4,4 inverted exclamation mark(R)-Sulfonyldianiline', 'Q-200435', 'SR-01000002976-2', 'SR-01000002976-4', 'BRD-K62363391-001-05-8', 'BRD-K62363391-001-15-7', 'Dapsone, British Pharmacopoeia (BP) Reference Standard', 'Dapsone, European Pharmacopoeia (EP) Reference Standard', 'F0266-3067', 'Z104472374', '2-(PIPERAZIN-1-YL)-ACETICACIDN-(2-PHENYLETHYL)-AMIDE', ""4-(4-aminophenyl)sulfonylaniline;4,4'-Diaminodiphenyl sulfone"", 'Dapsone, United States Pharmacopeia (USP) Reference Standard', 'Dapsone, Pharmaceutical Secondary Standard; Certified Reference Material', 'ALBB-005917', 'Dapsone-[d4]', '4-[(4-Aminophenyl)sulfonyl]phenylamine', 'Dapsone-[15N2]', 'ACT07431', 'BBL002412', 'STK387118', 'DB-056406', 'FT-0624447', 'FT-0665473', '4,4′-Diaminodiphenyl sulfone; DDS', 'dapsone', 'Dapsone', '80-08-0']"	248.061949	0.7065599999999997	positive	mcebio	pluskal_mce_1D2_L20_id
QRXWMOHMRWLFEY-UHFFFAOYSA-N	QRXWMOHMRWLFEY	NNC(=O)c1ccncc1	NNC(=O)c1ccncc1	isoniazid	"['isoniazid', '54-85-3', 'Isonicotinic acid hydrazide', 'Isonicotinohydrazide', 'pyridine-4-carbohydrazide', 'Isoniazide', 'Nydrazid', 'Rimifon', 'Cotinazin', 'Hydrazid', 'Iscotin', 'Mybasan', 'Isonicotinylhydrazine', 'Atcotibine', 'Hidrasonil', 'Isobicina', 'Isonicotan', 'Neumandin', 'Armazid', 'Armazide', 'Dinacrin', 'Ditubin', 'Eralon', 'Ertuban', 'Isidrina', 'Isonicotinic hydrazide', 'Laniazid', 'Cedin', 'Hyzyd', 'Andrazide', 'Neoteben', 'Nicizina', 'Niconyl', 'Nicotibina', 'Nicozide', 'Pycazide', 'Stanozide', 'Isolyn', 'Isohydrazide', 'Isonicotinhydrazid', 'Antimicina', 'Chemiazid', 'Chemidon', 'Fimalene', 'Hidranizil', 'Hidrulta', 'Ismazide', 'Isocidene', 'Isocotin', 'Isonerit', 'Isonicid', 'Isonicotil', 'Isonidrin', 'Isonikazid', 'Isonilex', 'Isonindon', 'Isonirit', 'Isoniton', 'Isonizide', 'Isotebezid', 'Nidrazid', 'Nyscozid', 'Pyricidin', 'Pyrizidin', 'Raumanon', 'Retozide', 'Rimitsid', 'Teebaconin', 'Tubazide', 'Azuren', 'Cemidon', 'Defonin', 'Diforin', 'Ebidene', 'Eutizon', 'Evalon', 'Hidrun', 'Hycozid', 'Idrazil', 'Inizid', 'Isocid', 'Isonex', 'Isonico', 'Isonide', 'Isonin', 'Isozide', 'Isozyd', 'Neoxin', 'Niadrin', 'Nicetal', 'Nidaton', 'Nikozid', 'Niplen', 'Nitadon', 'Pelazid', 'Rimicid', 'Tubazid', 'Antituberkulosum', 'Nevin', 'Inah', 'Ido-tebin', 'Isoniacid', 'Nicotibine', 'Nicotisan', 'Rimiphone', 'Tisiodrazida', 'Tubilysin', 'Isotebe', 'Isotinyl', 'Nicazide', 'Phthisen', 'Pyreazid', 'Percin', 'Razide', 'Tyvid', 'Neo-Tizide', 'Isoniazid SA', 'Armacide', 'Bacillin', 'Cortinazine', 'Cotinizin', 'GINK', 'Hydrazide', 'Isonicazide', 'Isotamine', 'Robisellin', 'Sauterazid', 'Tibinide', 'Unicozyde', 'Vazadrine', 'Zonazide', 'Dibutin', 'Hyozid', 'Isonicotinyl hydrazide', 'Tebecid', 'Tekazin', 'Tubeco', 'Tubicon', 'Tubomel', 'Vederon', 'Zinadon', '4-Pyridinecarboxylic acid, hydrazide', 'Isonicotinoyl hydrazide', 'Dow-Isoniazid', '4-Pyridinecarboxylic acid hydrazide', 'Preparation 6424', 'TB-Razide', 'Sanohidrazina', 'Laniozid', 'Pyridicin', 'Robiselin', 'Sauterzid', 'Tibazide', 'Tibizide', 'Tuberian', 'Unicocyde', 'Niteban', 'Roxifen', 'Tebenic', 'Tebexin', 'Tebilon', 'Tibison', 'Tibivis', 'Tibusan', 'Tizide', 'Tebos', 'Tisin', 'Inh-Burgthal', 'TB-Vis', 'FSR 3', 'TB-Phlogin', 'INH', 'Isoniazidum', 'Tubizid', 'Zidafimia', 'Isozid', 'Nitebannsc 9659', 'In-73', 'Cedin (Aerosol)', 'RU-EF-Tb', 'bacillen', 'tebemid', 'tubercid', 'Isoniazida', 'Isonizida', 'Isokin', 'Tibemid', 'Isonicotinoylhydrazine', '4-Pyridinecarbonylhydrazine', 'Isonicotinsaeurehydrazid', 'FSR-3', '4-(Hydrazinocarbonyl)pyridine', 'BP 5015', '4-Pyridylcarbonylhydrazide', 'isonicotinoylhydrazide', 'Dianicotyl', 'Ipcazide', 'NSC 9659', '4-pyridinecarbohydrazide', '4-Pyridinecarboxylic hydrazide', 'RP-5015', 'Isonicotinylhydrazide', 'Usaf cb-2', 'HIA', 'Isonicotinyl hydrazine', 'pyridine-4-carboxylic acid hydrazide', 'CCRIS 351', 'CHEBI:6030', '5015 RP', 'L 1945', 'HSDB 1647', 'Isoniazidum [INN-Latin]', 'Isoniazida [INN-Spanish]', '5015 R.P.', 'UNII-V83O1VOZ8L', 'NSC-9659', 'EINECS 200-214-6', 'V83O1VOZ8L', 'MFCD00006426', 'RP 5015', 'I.A.I.', 'DTXSID8020755', 'isonicotinate hydrazide', ""Idrazide dell'acido isonicotinico"", 'AI3-23936', 'NSC9659', 'CHEMBL64', 'DTXCID20755', 'MLS000069444', 'Isoniazid [USP:INN:BAN:JAN]', 'RIFATER COMPONENT ISONIAZID', 'RIFAMATE COMPONENT ISONIAZID', 'ISONIAZID COMPONENT OF RIFATER', 'ISONIAZID COMPONENT OF RIFAMATE', 'CAS-54-85-3', 'NCGC00016244-09', 'Continazine', 'Tubecotubercid', 'Abdizide', 'Anidrasona', 'SMR000059082', 'Tibiazide', 'Fetefu', 'Hydra', 'Isoniazidum (INN-Latin)', 'Isoniazida (INN-Spanish)', 'ISONIAZID (MART.)', 'ISONIAZID [MART.]', 'ISONIAZID (USP-RS)', 'ISONIAZID [USP-RS]', 'LANIZID', 'ISONIAZID (EP IMPURITY)', 'ISONIAZID [EP IMPURITY]', 'ISONIAZID (EP MONOGRAPH)', 'ISONIAZID [EP MONOGRAPH]', 'ISONIAZID (USP MONOGRAPH)', 'Isoniazid (USP:INN:BAN:JAN)', 'ISONIAZID [USP MONOGRAPH]', 'RY-EF-Tb', '[(4-Pyridinylcarbonyl)oxy]hydrazine', 'Isoniazid; pyridine-4-carbohydrazide', 'AZT + Isoniazid', 'FRS-3', 'Laniazid (TN)', 'ISONICOTINIC ACID HYDRAZIDE (IARC)', 'ISONICOTINIC ACID HYDRAZIDE [IARC]', '((4-PYRIDINYLCARBONYL)OXY)HYDRAZINE', 'Isonicotinsaeurehydrazid [German]', 'INHd20', 'SR-01000003025', 'Hydrazide, Isonicotinic Acid', 'Mayambutol', 'Dinocrin', ""Idrazide dell'acido isonicotinico [Italian]"", 'isoniazid (inh)', 'isonicotinhydrazide', 'Isoniazid(Tubizid)', 'Soniazid,(S)', 'NIZ', 'Prestwick_578', 'Isoniazid (Tubizid)', 'Isoniazid 300 mg', 'ISOZIN', 'Rifater (Salt/Mix)', 'Isonicotinsaurehydrazid', 'Isonicotinic acid hydrazide (Isoniazid)', 'Isonicotinicacidhydrazide', 'Spectrum_000853', 'ISONIAZID [INN]', 'ISONIAZID [JAN]', 'Opera_ID_454', 'ISONIAZID [MI]', 'isonicotinicacid hydrazide', 'ISONIAZID [HSDB]', 'isonicotinic acid hydrazid', 'Prestwick0_000161', 'Prestwick1_000161', 'Prestwick2_000161', 'Prestwick3_000161', 'Spectrum2_000107', 'Spectrum3_000472', 'Spectrum4_000022', 'Spectrum5_000876', 'ISONIAZID [VANDF]', 'T.B. RAZIDE', 'I0138', 'WLN: T6NJ DVMZ', 'isonicotinic acid hydrazone', 'SCHEMBL228', 'Biomol-NT_000288', 'Epitope ID:141801', '4-Pyridylcarbonyl hydrazide', 'ISONIAZID [WHO-DD]', 'ISONIAZID [WHO-IP]', 'Oprea1_396155', 'BSPBio_000021', 'BSPBio_002204', 'KBioGR_000423', 'KBioSS_001333', 'MLS001055327', 'BIDD:GT0140', 'DivK1c_000070', 'SPECTRUM1500355', 'SPBio_000094', 'SPBio_001942', 'Isoniazid (JP17/USP/INN)', 'BPBio1_000025', 'BPBio1_001322', 'SCHEMBL2998929', 'ISONIAZID [ORANGE BOOK]', 'component of Niadox (Salt/Mix)', 'GTPL12761', 'HMS500D12', 'KBio1_000070', 'KBio2_001333', 'KBio2_003901', 'KBio2_006469', 'KBio3_001424', 'NINDS_000070', 'HMS1568B03', 'HMS1920H09', 'HMS2089I16', 'HMS2091N19', 'HMS2095B03', 'HMS2234G04', 'HMS3259E19', 'HMS3373O01', 'HMS3655L03', 'HMS3712B03', 'KUC109571N', 'Pharmakon1600-01500355', '4-pyridinecarbohydrazide(Isoniazid)', 'ISONIAZIDUM [WHO-IP LATIN]', 'BCP13791', 'HY-B0329', 'STR00210', 'Anti-TNF monoclonal antibody & INH', 'Tox21_113640', 'Tox21_201367', 'Tox21_300193', 'BDBM50336507', 'CCG-39710', 'NSC757078', 's1937', 'AKOS000119062', 'Isonicotinic acid hydrazide(Isoniazid)', 'Tox21_113640_1', 'DB00951', 'KSC-27-048', 'NC00513', 'NSC-757078', 'PS-4129', 'IDI1_000070', 'UPCMLD0ENAT5791176:001', 'NCGC00016244-01', 'NCGC00016244-02', 'NCGC00016244-03', 'NCGC00016244-04', 'NCGC00016244-05', 'NCGC00016244-06', 'NCGC00016244-07', 'NCGC00016244-08', 'NCGC00016244-10', 'NCGC00016244-11', 'NCGC00016244-12', 'NCGC00016244-14', 'NCGC00016244-15', 'NCGC00016244-17', 'NCGC00022648-03', 'NCGC00022648-04', 'NCGC00022648-05', 'NCGC00022648-06', 'NCGC00022648-07', 'NCGC00254094-01', 'NCGC00258919-01', 'SY010614', 'Isoniazid, Vetec(TM) reagent grade, 98%', 'SBI-0051419.P003', 'AB00052025', 'BB 0240534', 'FT-0627424', 'FT-0670476', 'ISONICOTINIC ACID HYDRAZIDE [WHO-IP]', 'NS00006598', 'SW196752-3', 'EN300-18498', 'ISONICOTINIC ACID HYDRAZIDE(ISONIAZIDE)', 'C07054', 'D00346', 'D70582', 'Isoniazid, analytical standard, >=99% (TLC)', 'AB00052025-20', 'AB00052025-21', 'AB00052025_22', 'AB00052025_23', 'AB00052025_24', 'AB00052025_25', 'A830384', 'AE-641/02310003', 'Q423169', '4-PYRIDINECARBOXYLIC ACID HYDRAZIDE [WHO-IP]', 'SR-01000003025-2', 'SR-01000003025-3', 'BRD-K87202646-001-26-8', 'Isoniazid, certified reference material, TraceCERT(R)', 'Z58981801', 'F0391-0007', 'Isoniazid, European Pharmacopoeia (EP) Reference Standard', 'Isoniazid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10', 'Isoniazid, Pharmaceutical??Secondary??Standard;??Certified??Reference??Material', 'BBL008409', 'STK086288', 'INH; Isonicotinic acid hydrazide; Isonicotinic hydrazide', 'isoniazid', 'Isoniazid', '54-85-3']"	137.058912	-0.3696100000000004	positive	mcebio	pluskal_mce_1D2_L20_id
KAKPGJJRYRYSTP-UHFFFAOYSA-N	KAKPGJJRYRYSTP	COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1	COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1	Supinoxin	['Supinoxin', '888478-45-3', 'RX-5902', 'P-P68 inhibitor RX-5902', 'ZU8OM8V5WF', '4-(3,5-dimethoxyphenyl)-N-(7-fluoro-3-methoxy-quinoxalin-2-yl)piperazine-1-carboxamide', '4-(3,5-dimethoxyphenyl)-N-(7-fluoro-3-methoxyquinoxalin-2-yl)piperazine-1-carboxamide', '1-(3,5-Dimethoxyphenyl)-4-((6-fluoro-2-methoxyquinoxalin-3-yl)aminocarbonyl) piperazine', '1-Piperazinecarboxamide, 4-(3,5-dimethoxyphenyl)-N-(7-fluoro-3-methoxy-2-quinoxalinyl)-', 'UNII-ZU8OM8V5WF', 'SCHEMBL1137972', 'CHEMBL1278118', 'RX-5902 (SUPINOXIN)', 'KAKPGJJRYRYSTP-UHFFFAOYSA-N', 'EX-A4696', 'NSC779374', 'NSC793148', 'AKOS040742662', 'NSC-779374', 'NSC-793148', 'SB19791', 'MS-27935', 'HY-123611', 'CS-0083830', 'Z2858707576', '1-(3,5-dimethoxyphenyl)-4-((6-fluoro-2-methoxyquinoxalin-3-yl)aminocarbonyl)piperazine', '1-[(6-Fluoro-2-methoxyquinoxalin-3-yl)aminocarbonyl]-4-(3,5-dimethoxyphenyl)piperazine', 'Supinoxin', 'Supinoxin', '888478-45-3']	441.181232	0.5719300000000009	both	mcebio	pluskal_mce_1D2_L20_id
QELSKZZBTMNZEB-UHFFFAOYSA-N	QELSKZZBTMNZEB	CCCOC(=O)c1ccc(O)cc1	CCCOC(=O)c1ccc(O)cc1	PROPYLPARABEN	['PROPYLPARABEN', 'Propyl 4-hydroxybenzoate', '94-13-3', 'Propyl paraben', 'Propyl p-hydroxybenzoate', 'Nipasol', 'Nipazol', '4-Hydroxybenzoic acid propyl ester', 'Propagin', 'Tegosept P', 'Nipagin P', 'Propyl parahydroxybenzoate', 'n-Propyl 4-hydroxybenzoate', 'Chemacide pk', 'Propyl Parasept', 'Propyl Butex', 'Propyl Chemosept', 'Betacide P', 'N-Propyl p-hydroxybenzoate', 'Propyl aseptoform', 'Propylparasept', '4-Hydroxybenzoic acid, propyl ester', 'Chemocide pk', 'Aseptoform P', 'p-Hydroxypropyl benzoate', 'Betacine P', 'Protaben P', 'Nipasol P', 'Solbrol P', 'p-Hydroxybenzoic acid propyl ester', 'Paseptol', 'p-Hydroxybenzoic propyl ester', 'Preserval P', 'Bonomold OP', 'Nipasol M', 'Propyl-4-hydroxybenzoate', 'Parasept', 'N-Propylparaben', 'n-propyl paraben', 'FEMA No. 2951', 'Propyl chemsept', 'Propyl-paraben', 'Caswell No. 714', 'Paratexin p', 'Benzoic acid, 4-hydroxy-, propyl ester', 'Paraben p', 'Bayer D 206', 'FEMA Number 2951', 'propyl para-hydroxybenzoate', 'Benzoic acid, p-hydroxy-, propyl ester', 'Propylparaben e216', 'propyl hydroxybenzoate', 'HSDB 203', 'UNII-Z8IX2SC1OH', 'Chemoside PK', 'Lexgard P', 'p-Oxybenzoesaurepropylester', 'Pulvis conservans', 'Z8IX2SC1OH', 'NSC-8511', 'p-Hydroxybenzoic acid, propyl ester', 'EINECS 202-307-7', 'NSC 23515', 'NSC-23515', 'EPA Pesticide Chemical Code 061203', 'BRN 1103245', 'DTXSID4022527', 'CHEBI:32063', 'n-PROPYL-p-HYDROXYBENZOATE', 'Propylis hydroxybenzoas', 'AI3-01341', 'propyl 4-oxidanylbenzoate', 'MFCD00002354', 'Propylester kyseliny p-hydroxybenzoove', 'p-Oxybenzoesaeurepropylester', 'MLS002152934', 'DTXCID602527', 'n-Propyl 4-Hydroxybenzoate--d4', 'EC 202-307-7', '4-Hydroxybenzoic acid-propyl ester', 'PROPYL (4-HYDROXYBENZOATE)', '4-10-00-00374 (Beilstein Handbook Reference)', 'NSC23515', 'p-Hydroxybenzoic acid n-propyl ester', 'NCGC00090965-03', 'NCGC00090965-04', 'SMR000112070', 'PROPYLPARABEN (II)', 'PROPYLPARABEN [II]', 'WLN: QR DVO3', 'Propyl parahydroxybenzoate;Propyl 4-hydroxybenzoate', 'PROPYLPARABEN (USP-RS)', 'PROPYLPARABEN [USP-RS]', 'Propylparaben [USAN]', 'Propyl 4-hydroxybenzoate, >=99%', 'Pulvis conservans (VAN)', '4-Hydroxybenzoic acid-propyl ester 1000 microg/mL in Acetonitrile', 'PROPYL HYDROXYBENZOATE (MART.)', 'PROPYL HYDROXYBENZOATE [MART.]', 'CAS-94-13-3', 'PEPH', 'PROPYL PARAHYDROXYBENZOATE (EP IMPURITY)', 'PROPYL PARAHYDROXYBENZOATE [EP IMPURITY]', 'PROPYL PARAHYDROXYBENZOATE (EP MONOGRAPH)', 'PROPYL PARAHYDROXYBENZOATE [EP MONOGRAPH]', '85403-59-4', 'p-Oxybenzoesaurepropylester [German]', 'Propylparaben [USAN:NF]', '4-Hydroxybenzoic acid-propyl ester D7 (propyl D7)', 'METHYL PARAHYDROXYBENZOATE IMPURITY C (EP IMPURITY)', 'METHYL PARAHYDROXYBENZOATE IMPURITY C [EP IMPURITY]', 'Propylester kyseliny p-hydroxybenzoove [Czech]', '4-Hydroxybenzoic acid propylester', '(Propyl Paraben)', '36M', 'propyl p-oxybenzoate', 'Propylparaben (NF)', 'Propylparaben, USAN', 'Propylis parahydroxybenzoas', 'Propyl 4-?Hydroxybenzoate', 'SCHEMBL977', 'PROPYLPARABEN [MI]', 'PROPYLPARABEN [FCC]', 'cid_7175', 'n-propyl-p-hydroxy-benzoate', 'PROPYLPARABEN [HSDB]', 'PROPYLPARABEN [INCI]', 'PROPYLPARABEN [VANDF]', 'MLS002222346', 'MLS006011654', 'BIDD:ER0229', 'Propyl-4-Hydroxybenzoate,(S)', 'PROPYL PARABEN [VANDF]', 'PROPYLPARABEN [WHO-DD]', 'CHEMBL194014', 'Propyl parahydroxybenzoate (TN)', 'BDBM70190', 'NSC8511', 'HMS2268K21', 'Propyl 4-hydroxybenzoate, BioXtra', 'Propyl parahydroxybenzoate (JP17)', 'HY-N2026', 'Tox21_111048', 'Tox21_400012', 'BBL023754', 's5405', 'STL294815', '4-Hydroxybenzoic acid, n-propyl ester', 'AKOS008948099', 'component of Heb-Cort MC (Salt/Mix)', 'CCG-266432', 'DB14177', 'DS-3427', 'PROPYL HYDROXYBENZOATE [WHO-IP]', 'PROPYL P-HYDROXYBENZOATE [FHFI]', 'PROPYL PARAHYDROXYBENZOATE [JAN]', 'USEPA/OPP Pesticide Code: 061203', 'NCGC00090965-01', 'NCGC00090965-02', 'NCGC00090965-05', 'NCGC00090965-06', 'NCGC00090965-07', 'AC-34533', 'E216', 'Propyl 4-?Hydroxybenzoate(Propyl Paraben)', 'DB-221787', 'CS-0018518', 'H0219', 'NS00002126', 'P1955', 'PROPYLIS HYDROXYBENZOAS [WHO-IP LATIN]', 'D01422', 'EN300-7419478', 'A844839', 'Propyl 4-hydroxybenzoate, p.a., 99.0-100.5%', 'Propyl Parahydroxybenzoate 0.01 mg/ml in Methanol', 'Propyl Parahydroxybenzoate 1.0 mg/ml in Methanol', 'Q511627', 'Q-201635', 'Propyl 4-hydroxybenzoate, SAJ first grade, >=98.0%', 'Propyl 4-hydroxybenzoate, tested according to Ph.Eur.', 'Propyl 4-hydroxybenzoate, Vetec(TM) reagent grade, 98%', 'Propylparaben, certified reference material, TraceCERT(R)', 'Propylparaben, United States Pharmacopeia (USP) Reference Standard', 'Propyl parahydroxybenzoate, European Pharmacopoeia (EP) Reference Standard', 'Propylparaben, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H', '1219802-67-1', 'Propylparaben-[d7]', 'FT-0618698', '4-Arm PEG-OMs, 95%, average M.W. 20,000', 'Propyl parahydroxybenzoate; Propyl 4-hydroxybenzoate', 'PROPYLPARABEN', 'Propylparaben', '94-13-3']	180.078644	1.44188	negative	mcebio	pluskal_mce_1D2_L20_id
SONNWYBIRXJNDC-VIFPVBQESA-N	SONNWYBIRXJNDC	CNCC(O)c1cc(O)ccc1	CNC[C@H](O)c1cc(O)ccc1	phenylephrine	['phenylephrine', 'L-Phenylephrine', '59-42-7', 'Metasynephrine', 'm-Oxedrine', 'm-Sympatol', 'Metasympatol', 'Neosynephrine', 'Mezaton', 'm-Sympathol', 'm-Synephrine', 'Metaoxedrine', 'Mesatone', 'Metaoxedrin', 'Visadron', 'Mesaton', 'Isophrin', 'Mesatonum', 'R(-)-Phenylephrine', 'Metaoxedrinum', 'Phenylephrinum', 'Fenilefrina', 'm-Methylaminoethanolphenol', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol', 'Neo-Synephrine', 'Ah-Chew', 'Isophrim', 'R(-)-Mezaton', 'Ak-dilate', '(R)-phenylephrine', 'Phenylephrine, l-', '(-)-phenylephrine', 'l-(3-Hydroxyphenyl)-N-methylethanolamine', 'Phenylephrine Minims', 'Cyclomydril', 'Hemorid', 'Fenilefrina [INN-Spanish]', 'Alcon Efrin', 'Phenylephrinum [INN-Latin]', '(R)-(-)-phenylephrine', 'Dionephrine', '(-)-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol', 'Isopto Frin', 'Phenylephrine, (r)-', 'l-1-(m-Hydroxyphenyl)-2-methylaminoethanol', 'Prefrin Liquifilm', 'CHEBI:8093', 'Meta-synephrine', '(R)-3-(1-hydroxy-2-(methylamino)ethyl)phenol', 'Duo-Medihaler', 'HSDB 3383', 'EINECS 200-424-8', 'UNII-1WS297W6MV', '1WS297W6MV', 'CCRIS 8464', 'Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-', 'Phenylephrine (INN)', 'R-PHENYLEPHRINE', 'AI3-02402', 'l-m-Hydroxy-alpha-((methylamino)methyl)benzyl alcohol', 'R-(-)-Phenylephrine', 'AB-101 (PHENYLEPHRINE)', 'l-alpha-Hydroxy-beta-methylamino-3-hydroxy-L-ethylbenzene', 'Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-', 'J8.601K', 'DTXSID9023465', 'EC 200-424-8', 'Spersaphrine', 'Dilatair', 'Doktors', 'Duration', 'Neofrin', 'Ocugestrin', 'Phenoptic', 'Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-', 'Ak-nefrin', 'I-Phrine', 'Fenilefrina (INN-Spanish)', 'PHENYLEPHRINE [INN]', 'Phenylephrinum (INN-Latin)', 'Nostril Spray Pump', 'Phenylephrine [INN:BAN]', 'Minims Phenylephrine', 'PHENYLEPHRINE (MART.)', 'PHENYLEPHRINE [MART.]', '(-)-1-(3-HYDROXYPHENYL)-2-METHYLAMINOETHANOL', 'PHENYLEPHRINE (EP IMPURITY)', 'PHENYLEPHRINE [EP IMPURITY]', 'Nostril Spray Pump Mild', 'PHENYLEPHRINE (EP MONOGRAPH)', 'PHENYLEPHRINE [EP MONOGRAPH]', 'Alconefrin Nasal Drops 12', 'Alconefrin Nasal Drops 25', 'Alconefrin Nasal Drops 50', 'Alconefrin Nasal Spray 25', 'Neo-Synephrine Nasal Drops', 'Neo-Synephrine Nasal Jelly', 'Neo-Synephrine Nasal Spray', 'Ocu-Phrin Sterile Eye Drops', '(-)-m-Oxedrine', 'Relief Eye Drops for Red Eyes', '3-((1R)-1-hydroxy-2-(methylamino)ethyl)phenol', 'Phenylephrine Minims (TN)', 'phenylene', 'Phenylephrine; (1R)-1-(3-Hydroxyphenyl)-2-(methylamino)ethanol', '1416-03-1', 'Mydfrin (Salt/Mix)', 'Nostril (Salt/Mix)', 'Prefrin (Salt/Mix)', 'Adrianol (Salt/Mix)', 'Neophryn (Salt/Mix)', 'Biomydrin (Salt/Mix)', 'Spectrum_001101', 'Ak-dilate (Salt/Mix)', 'Ak-nefrin (Salt/Mix)', 'Alcon efrin (Salt/Mix)', 'Spectrum2_001280', 'Spectrum3_000770', 'Spectrum4_000967', 'Spectrum5_001411', 'Lopac-P-6126', 'PHENYLEPHRINE [MI]', 'L-PhenylephrinePhenylephrine', 'SCHEMBL4711', 'CHEMBL1215', 'PHENYLEPHRINE [HSDB]', 'Lopac0_000920', 'BSPBio_002420', 'GTPL485', 'KBioGR_001313', 'KBioSS_001581', 'PHENYLEPHRINE [VANDF]', 'BIDD:GT0157', 'DivK1c_000597', 'SPBio_001280', 'Benzyl alcohol, m-hydroxy-.alpha.-((methylamino)methyl)-, (-)-', 'PHENYLEPHRINE [WHO-DD]', '(R)-2-Hydroxy-2-(3-hydroxyphenyl)-N-methylethylamine', 'component of Entex (Salt/Mix)', 'DTXCID903465', 'component of Relief (Salt/Mix)', 'component of Comhist (Salt/Mix)', 'component of Demazin (Salt/Mix)', 'KBio1_000597', 'KBio2_001581', 'KBio2_004149', 'KBio2_006717', 'KBio3_001640', 'C01CA06', 'R01AA04', 'R01AB01', 'R01BA03', 'S01FB01', 'S01GA05', 'component of Vasosulf (Salt/Mix)', 'component of Zincfrin (Salt/Mix)', 'NINDS_000597', 'component of Cerose dm (Salt/Mix)', 'component of Prefrin-a (Salt/Mix)', 'HY-B0769', 'component of Cyclomydril (Salt/Mix)', 'BDBM50067212', 'MFCD00044749', 'Neo-Synephrine Pediatric Nasal Drops', 'PDSP1_001108', 'PDSP2_001092', 'component of Decongestant (Salt/Mix)', 'component of Dristan cold (Salt/Mix)', 'AKOS006282042', 'CCG-205002', 'CS-6187', 'DB00388', 'SDCCGSBI-0050895.P005', 'component of Histalet forte (Salt/Mix)', 'component of Ru-tuss liquid (Salt/Mix)', 'IDI1_000597', 'component of Ru-tuss tablets (Salt/Mix)', 'NCGC00015825-01', 'NCGC00015825-02', 'NCGC00024257-03', 'NCGC00024257-05', 'NCGC00024257-06', 'NCGC00024257-07', 'NCGC00024257-19', '(R)-(-)-Phenylephrine; L-Phenylephrine', 'AM100999', 'AS-13635', 'component of Hycomine compound (Salt/Mix)', 'SBI-0050895.P004', 'component of Dristan nasal mist (Salt/Mix)', 'NS00008779', 'P0395', '3-[(1R)-1-hydroxy-2-methylaminoethyl]phenol', 'C07441', 'D08365', 'EN300-160202', 'AB00053522_11', 'AB00053522_12', '3-[1-Hydroxy-2-(methylamino)ethyl]phenol, (R)-', 'A832309', 'AT-057/40243664', 'Q421910', 'Q-201560', '(-)-m-Hydroxy-.alpha.-(methylaminomethyl)benzyl alcohol', 'l-m-Hydroxy-.alpha.-((methylamino)methyl)benzyl alcohol', 'Z1198723489', '(R)-3-Hydroxy-.alpha.-[(methylamino)methyl]benzenemethanol', '(-)-3 HYDROXY-alpha-((METHYLAMINO)METHYL)BENZENEMETHANOL', '(alphar)-3-hydroxy-alpha-[(methylamino)methyl]benzenemethanol', '3-[(1R)-1-Hydroxy-2-(methylamino)ethyl]phenol, AldrichCPR', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;L-Phenylephrine', 'l-.alpha.-Hydroxy-.beta.-methylamino-3-hydroxy-l-ethylbenzene', '(-)-3 HYDROXY-.ALPHA.-((METHYLAMINO)METHYL)BENZENEMETHANOL', 'Benzenemethanol, 3-hydroxy-a-[(methylamino)methyl]-, (.alpha.R)-', '1228015-39-1', 'Mydfrin', 'Neophryn', 'Adrianol', 'Prefrin', 'Rhinall', 'Phenylephrine HCI', '(-)- m-Hydroxy-a-[(methylamino)methyl]benzyl alcohol hydrochloride', 'phenylephrine', 'Phenylephrine', '59-42-7']	167.094629	0.1278799999999999	positive	mcebio	pluskal_mce_1D2_L20_id
RRMJMHOQSALEJJ-UHFFFAOYSA-N	RRMJMHOQSALEJJ	C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1	C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1	Lazertinib	['Lazertinib', '1903008-80-9', 'YH-25448', 'GNS1480', 'GNS-1480', 'JNJ-73841937-AAA', 'Lazertinib [USAN]', 'YH25448', 'C-18112003-G', 'N-(5-((4-(4-((Dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)pyrimidin-2-yl)amino)-4-methoxy-2-morpholinophenyl)acrylamide', '4A2Y23XK11', 'N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide', '2-Propenamide, N-(5-((4-(4-((dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)-2-pyrimidinyl)amino)-4-methoxy-2-(4-morpholinyl)phenyl)-', 'Leclaza', 'Lazertinib  [INN]', 'LAZERTINIB [INN]', 'Lazertinib [USAN:INN]', 'LAZERTINIB [WHO-DD]', 'UNII-4A2Y23XK11', 'CHEMBL4558324', 'SCHEMBL17670400', 'GTPL10136', 'RRMJMHOQSALEJJ-UHFFFAOYSA-N', 'BCP30440', 'EX-A1912', 'BDBM50555575', 's8724', 'WHO 10587', 'AKOS037515597', 'CCG-270023', 'Lazertinib (YH25448,GNS-1480)', 'YH-25448;GNS-1480', 'AC-36243', 'BS-15742', 'Compound 73 [WO2016060443A2]', 'HY-109061', 'CS-0032992', 'A903188', 'YH-25448; YH 25448; YH25448; GNS-1480; GNS 1480; GNS1480', 'N-(5-((4-(4-((Dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)-2-pyrimidinyl)amino)-4-methoxy-2-(4-morpholinyl)phenyl)acrylamide', 'N-(5-(4-(4-((dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)pyrimidin-2-ylamino)-4-methoxy-2-morpholinophenyl)acrylamide', 'N-{5-[(4-{4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl}pyrimidin-2-yl)amino]-4-methoxy-2-(morpholin-4-yl)phenyl}prop-2-enamide', 'Lazertinib (YH25448)', 'A16827', 'YH25448; GNS-1480', 'Lazertinib', 'Lazertinib', '1903008-80-9']	554.275387	1.4946100000000009	positive	mcebio	pluskal_mce_1D2_L20_id
MEFKEPWMEQBLKI-AIRLBKTGSA-O	MEFKEPWMEQBLKI	C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	S-adenosyl-L-methionine	"['S-adenosyl-L-methionine', 'S-adenosylmethionine', 'Ademetionine', '485-80-3', 'AdoMet', 'SAMe', 'Donamet', 'S-adenosyl methionine', 'adenosylmethionine', 'CHEBI:15414', 'CHEMBL224120', 'Methionine, S-adenosyl-', ""S-(5'-Adenosyl)-L-methionine"", '(R)-S-adenosyl-L-methionine', '(S)-S-adenosyl-L-methionine', ""S-(5'-deoxyadenosin-5'-yl)-L-methionine"", 'S-adenosyl-methionine', '(R,S)-AdoMet', '(S,S)-AdoMet', '[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium', '2-S-adenosyl-L-methionine', 'SAM', 'NCGC00167546-02', 'ademethionine', 'AdoMe', ""Adenosine, 5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-"", ""Adenosine, 5'-((L-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, hydroxide, inner salt"", 'bmse000059', 'SCHEMBL25177', 'SCHEMBL59293', '(+)-[6]-Gingerol; (S)-(+)-[6]Gingerol; (S)-[6]Gingerol', 'SCHEMBL599664', 'S-(5-Adenosyl)-L-methionine', 'GTPL4786', 'CHEBI:33440', 'CHEBI:33442', 'DTXSID20110014', 'MEFKEPWMEQBLKI-AIRLBKTGSA-O', 'BDBM50513996', 'AKOS025310126', 'AM84912', 'NCGC00167546-01', 'NS00069863', 'S-Adenosylmethionine (protonated carboxy group)', 'Q27115647', 'Q27115649', 'Q56071634', ""5'-Deoxyadenosine-5'-L-methionine disulfate ditosylate"", ""5'-Deoxyadenosine-5'-L-methionine disulphate ditosylate"", ""(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine"", ""[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", ""5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-adenosine"", ""(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt"", ""(R)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", ""(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", '[(3R)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium', '[(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium', '[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium', '5 inverted exclamation marka-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5 inverted exclamation marka-deoxyadenosine', '5invertedexclamationmarka-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5invertedexclamationmarka-deoxyadenosine', 'Active methionine', 'S-Adenosyl-L-Methionine Disulphate Tosylate', ""S-(5'-Adenosyl)methionine-S-ium"", 'S-Adenosyl-L-methionine (tosylate)', '29908-03-0', 'SAM-e', 'L-S-Adenosylmethionine', 'Methioninyladenylate', 'S Amet', 'S-adenosyl-L-methioninate', 'L-Methionine, S-adenosyl-', 'Ademetionine, (R)-', 'Ademetionine, (S)-', 'R,S-adenosylmethionine', 'S,S-Adenosylmethionine', 'Transmetil', 'CCRIS 7130', 'Ademetionine [INN]', '7LP2MPO46S', '6EZ5466ZUX', '(2S)-2-Amino-4-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl)sulfonio)butanoate', 'CHEMBL1235831', 'CHEBI:67040', 'MSI-195', 'K093C397UL', 'Zentonil', ""Adenosine, 5'-((3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt, (3S)-"", 'S-amet', ""(3S)-5'-((3-Amino-3-carboxylatopropyl)methylsulphonio)-5'-deoxyadenosine"", ""Adenosine, 5'-((R)-((3S)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt"", ""Adenosine, 5'-((S)-((3S)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt"", '78548-84-2', '91279-78-6', 'Ademetionine sulfate tosilate', 'Ademetionine tosilate sulfate', 'Ademetionine tosilate sulphate', 'Ademetionine disulfate tosilate', ""(3S)-5'-[(3-amino-3-carboxylatopropyl)methylsulphonio]-5'-deoxyadenosine"", 'Ademetionine disulphate tosylate', '17176-17-9', ""Adenosine, 5'-(((3S)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt"", '(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate', 'S-Adenosyl-L-Methtonine', 'ADEMETIONINE DISULFATE DITOSYLATE', 'EINECS 249-946-8', 'UNII-7LP2MPO46S', 'UNII-6EZ5466ZUX', 'Acylcarnitine', 'UNII-K093C397UL', '(R,S)-S-Adenosyl-L-methionine', '(S,S)-S-Adenosyl-L-methionine', 'S-adenosylmethione', '(R)-ademetionine', '(S)-ademetionine', ""Adenosine, 5'-[[(3S)-3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxy-, inner salt"", '(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate', 'S. Amet', '[14COOH]AdoMet', 'S-Adenosyl-L-methionine HCl', 'ADEMETIONINE [MART.]', 'ADEMETIONINE [WHO-DD]', 'SCHEMBL1300198', 'CHEMBL1088977', 'DTXSID6032019', 'BDBM28422', 'S-ADENOSYLMETHIONINE [MI]', 'HY-B0617', 'S-ADENOSYLMETHIONINE [VANDF]', 'BDBM50585598', 'MFCD00871208', 'AKOS015963176', 'S-adenosyl-L-[carboxy-14C]methionine', 'CCG-268635', 'DB00118', 'NCGC00485915-01', ""S-(5'desoxyadenosin-5'yl)-L-methionine"", 'AC-19717', 'AS-57895', 'C00019', 'EN300-7431717', 'Methionine, S-adenosyl- (6CI) Active methionine', ""S-(5'-DESOXYADENOSIN-5'-YL)-L-METHIONINE"", 'Q27135598', 'Q27264758', 'Q27281766', 'S-adenosyl-L-methioninate (deprotonated carboxy group)', 'S-Adenosyl-L-methionine;S-Adenosyl methionine;SAMe;AdoMet', ""(3S)-5'-[(3-amino-3-carboxylatopropyl)methylsulphonio]-5'-deoxyadenosine inner salt"", ""[(3S)-3-amino-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonioacetate"", ""5'-((3S)-(3-AMINO-3-CARBOXYPROPYL)METHYLSULFONIO)-5'-DEOXYADENOSINE INNER SALT"", '(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfanylium)butanoate', '[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium', ""Adenosine, 5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxy-, hydroxide, inner salt, (3S)-"", ""Adenosine, 5'-[(L-3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxy-, hydroxide, inner salt (8CI)"", 'HY-B0617A', 'CS-0094079', 'S-Adenosyl methionine (tosylate); Ademetionine (tosylate); AdoMet (tosylate)', 'S-adenosyl-L-methionine', 'S-Adenosyl-L-methionine (tosylate)', '29908-03-0']"	399.144515	-2.731229999999996	missing	mcebio	pluskal_mce_1D2_L21_id
LXMKAPMSYYEFSM-FQQQFTRISA-N	LXMKAPMSYYEFSM	CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccccc1)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O	Nucleoprotein (396-404)	['Nucleoprotein (396-404)', '158475-79-7', 'NP 396', 'MS-31936', 'G14152', 'Nucleoprotein (396-404) (TFA)', 'MS-32039', 'NP 396 (TFA)', 'Nucleoprotein (396-404)', 'Nucleoprotein (396-404) (TFA)', None]	1077.524344	-4.491720000000022	both	mcebio	pluskal_mce_1D2_L21_id
WVJTXYIHBUISHX-FIKGOQFSSA-N	WVJTXYIHBUISHX	Cc1cc(=O)oc2c1ccc(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1)c2	Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)c2	Z-ALA-ALA-ASN-AMC	['Z-ALA-ALA-ASN-AMC', '149697-16-5', 'Z-Ala-Ala-Asn-MCA', 'benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate', 'starbld0000904', 'Cbz-Ala-Ala-Asn-AMC', 'SCHEMBL17205800', 'MFCD02684274', 'AKOS040756863', 'MS-30244', 'HY-136626', 'CS-0132606', 'G13153', 'benzyloxycarbonyl-Ala-Ala-Asn-4-methyl-7-coumarylamide', 'Z - ALA - ALA - ASN - AMC', 'Z-ALA-ALA-ASN-AMC', 'Z-Ala-Ala-Asn-AMC', '149697-16-5']	565.217263	1.2011600000000031	both	mcebio	pluskal_mce_1D2_L21_id
JDLKFOPOAOFWQN-UHFFFAOYSA-N	JDLKFOPOAOFWQN	C=CCS[S+]([O-])CC=C	C=CCS[S+]([O-])CC=C	Allicin	['Allicin', '539-86-6', 'Diallyl thiosulfinate', 'S-allyl prop-2-ene-1-sulfinothioate', 'Diallyldisulfid-S-oxid', 'Thio-2-propene-1-sulfinic acid S-allyl ester', 'Allylthiosulphinic acid allyl ester', '2-Propene-1-sulfinothioic acid, S-2-propenyl ester', 'DADSO', 'S-Allyl acrylo-1-sulphinothioate', 'CCRIS 9053', 'S-allyl 2-propene-1-sulfinothioate', 'EINECS 208-727-7', 'UNII-3C39BY17Y6', 'BRN 1752823', '3-prop-2-enylsulfinylsulfanylprop-1-ene', '2-Propene-1-sulfinothioic acid S-2-propenyl ester', 'CHEBI:28411', '3C39BY17Y6', '2-Propene-1-sulfinic acid, thio-, S-allyl ester', 'CHEMBL359965', 'DTXSID6043707', '3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene', '4-04-00-00007 (Beilstein Handbook Reference)', 'S-prop-2-en-1-yl prop-2-ene-1-sulfinothioate', 'S-2-PROPEN-1-YL 2-PROPENE-1-SULFINOTHIOATE', 'allimin', 'diallyl disulfide-oxide', 'C6H10OS2', 'allylthiosulfinate', 'allitridi', 'Allicin kit', '3-allylsulfinylsulfanylprop-1-ene', 'Allicin, tech. grade', 'Diallyldisulfid-S-oxide', 'Allicin (not validated)', 'Dianyctrsnlgide;Allisatin', 'ALLICIN [MI]', 'ALLICIN [WHO-DD]', 'ALLICIN(TECH GRADE)', 'SCHEMBL2920', '2-propene-1-sulfinothioic acid', 'Allicin (Allyl-S(O)S-Allyl)', 'GTPL2419', 'DTXCID4023707', '3-allylsulfinylsulfanyl-prop-1-ene', 'BCP08391', 'HY-N0315', 'BDBM50240948', 'MFCD00468100', 'NSC707388', 's3860', 'AKOS006282482', 'ALLICIN (CONSTITUENT OF GARLIC)', 'CCG-266298', 'DB11780', 'FD10435', 'NSC-707388', '3-(prop-2-enylsulfinylthio)-1-propene', 'AC-34150', 'XA162045', 'XA176305', 'DB-095732', 'CS-0008813', 'NS00032908', 'NS00115953', 'ALLICIN (CONSTITUENT OF GARLIC) [DSC]', 'C07600', 'EN300-217463', 'S-2-Propenyl 2-propene-1-sulfinothioate, 9CI', 'A829889', 'Q409641', 'Q-200609', '2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9CI)', 'Diallyl thiosulfinate and Allylthiosulphinic acid allyl ester', 'Diallyldisulfid-S-oxid, 3-prop-2-enylsulfinylsulfanylprop-1-ene', '4,5-Dithia-1,7-octadiene 4-oxide', 'FT-0621982', 'Allicin', 'Allicin', '539-86-6']	162.017307	1.7553	missing	mcebio	pluskal_mce_1D2_L21_id
LIRCDOVJWUGTMW-ZWNOBZJWSA-N	LIRCDOVJWUGTMW	O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1	O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	CHLORAMPHENICOL SUCCINATE	['CHLORAMPHENICOL SUCCINATE', 'chloramphenicol hemisuccinate', '3544-94-3', 'Chronicin foam', 'Levomycetin succinate', 'Chloramphenicol monosuccinate', 'Kemicetine succinate', 'ZCX619U9A1', 'NSC-756676', 'Paraxin succinate', '4-((2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy)-4-oxobutanoic acid', '4-[(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid', '4-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxo-butanoic acid', 'Chloromycetin succinate', 'Levomycetin hemisuccinate', 'NCGC00094619-04', 'Succinato de cloranfenicol', 'UNII-ZCX619U9A1', 'Chloramphenicol acid succinate', 'Chloramphenicol hydrogen succinate', 'EINECS 222-590-0', 'Succinato de cloranfenicol [Spanish]', 'BRN 3228488', 'Spectrum_000122', 'Spectrum2_000083', 'Spectrum3_000337', 'Spectrum4_000274', 'Spectrum5_000679', 'Chloramphenicol ICN (TN)', 'BSPBio_001973', 'KBioGR_000768', 'KBioSS_000582', '4-13-00-02756 (Beilstein Handbook Reference)', 'DivK1c_000689', 'SPECTRUM1500173', 'SPBio_000006', 'chloramphenicol-sodium-succinate', 'CHEBI:3606', 'CHEMBL1201281', 'DTXSID8048155', 'SCHEMBL12495640', 'HMS502C11', 'KBio1_000689', 'KBio2_000582', 'KBio2_003150', 'KBio2_005718', 'KBio3_001193', 'LIRCDOVJWUGTMW-ZWNOBZJWSA-N', 'NINDS_000689', 'HMS1920M17', 'HMS2091C06', 'Pharmakon1600-01500173', 'HY-N7114', 'CCG-40017', 'NSC756676', 'AKOS040746697', 'DB07565', 'NSC 756676', 'IDI1_000689', 'NCGC00094619-03', 'SBI-0051278.P003', 'CS-0013524', 'NS00029860', 'CHLORAMPHENICOL HEMISUCCINATE [WHO-DD]', 'D07675', 'EN300-33341413', 'Q27096784', '(2-((Dichloroacetyl)amino)-3-hydroxy-3-(4-nitrophenyl)propyl) hydrogen (R-(R*,R*))-succinate', '4-{[(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl]oxy}-4-oxobutanoic acid', 'Butanedioic acid, 1-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] ester', 'SUCCINIC ACID HYDROGEN 1-((2R,3R)-3-(4-NITROPHENYL)-2-(DICHLOROACETYLAMINO)-3-HYDROXYPROPAN-1-YL) ESTER', 'Succinic acid mono-[2-(2,2-dichloro-acetylamino)-3-hydroxy-3-(4-nitro-phenyl)-propyl] ester', 'Succinic acid, alpha-monoester with D-threo-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)acetamide', '4-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid', '982-57-0', 'Chloramphenicol succinate (sodium)', 'HY-N7114A', 'Succinic acid chloramphenicol sodium', 'CS-0031258', 'CHLORAMPHENICOL SUCCINATE', 'Chloramphenicol succinate (sodium)', '982-57-0']	422.028371	0.8893800000000001	negative	mcebio	pluskal_mce_1D2_L21_id
OEOLOEUAGSPDLT-UHFFFAOYSA-O	OEOLOEUAGSPDLT	Nc1cc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O	Nc1cc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O	(2,6-diamino-4-piperidin-1-ylpyrimidin-1-ium-1-yl) hydrogen sulfate	['(2,6-diamino-4-piperidin-1-ylpyrimidin-1-ium-1-yl) hydrogen sulfate', 'Bio1_000086', 'CBiol_001800', 'BSPBio_001387', 'KBioGR_000107', 'KBioSS_000107', 'SCHEMBL9622285', 'KBio2_000107', 'KBio2_002675', 'KBio2_005243', 'KBio3_000213', 'KBio3_000214', 'CHEBI:143426', 'Bio1_000575', 'Bio1_001064', 'Bio2_000107', 'Bio2_000587', 'IDI1_033857', 'Minoxidil sulfate salt', '83701-22-8', 'Minoxidil sulfate', 'Sulfuric acid minoxidil', '(2,6-diamino-4-piperidin-1-ylpyrimidin-1-ium-1-yl) sulfate', '2,6-diamino-4-(piperidin-1-yl)-1-(sulfooxy)pyrimidin-1-ium', 'MINOXIDIL SUFATE', '6-1-Piperidynyl)-2,4-diaminepyrimidine-N-oxide sulfate ethylate', 'CHEMBL906', 'Minoxidil sulfate (U-58838)', 'HMS1361F09', 'HMS1791F09', 'HMS1989F09', 'HMS3402F09', 'BCP28489', 'AKOS025311251', 'GS-3619', 'NCGC00163139-01', 'NCGC00163139-02', 'NCGC00163139-03', 'FT-0628950', 'Q27254739', '6-(1-piperidinyl)-2,4-pyrimidinediamine-3-oxide sulfate', '2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-yl sulfate', '(2,6-diamino-4-piperidin-1-ylpyrimidin-1-ium-1-yl) hydrogen sulfate', 'Minoxidil sulfate', '83701-22-8']	290.091751	-2.3866299999999985	missing	mcebio	pluskal_mce_1D2_L21_id
ASJSAQIRZKANQN-CRCLSJGQSA-N	ASJSAQIRZKANQN	O=CCC(O)C(O)CO	O=CC[C@H](O)[C@H](O)CO	2-Deoxy-D-ribose	['2-Deoxy-D-ribose', '533-67-5', 'Thyminose', '(3S,4R)-3,4,5-trihydroxypentanal', 'DEOXYRIBOSE', '2-Deoxyribose', '2-Deoxy-D-erythro-pentose', '2-Deoxy-erythro-pentose', '1724-14-7', 'D-dRib', '2-Deoxy-D-erythropentose', 'D-2-Deoxyribose', 'D-erythro-Pentose, 2-deoxy-', 'aldehydo-2-deoxy-D-ribose', 'CHEBI:28816', 'LSW4H01241', 'MFCD00135904', 'DL-2-Deoxyribose', '2-Deoxyribose, D-', 'Arabinose, 2-deoxy-', 'D-erythro-2-Deoxypentose', 'UNII-LSW4H01241', 'aldehydo-thyminose', '2-deoxy-dl-ribose', 'EINECS 208-573-0', 'EINECS 217-028-6', 'BRN 1721978', 'AI3-52228', 'D-2-deoxyribose [MI]', 'D-(-)-2-Deoxyribose', 'Epitope ID:149165', '2-Deoxy-D-ribose, 97%', 'SCHEMBL37362', '4-01-00-04181 (Beilstein Handbook Reference)', 'DTXSID70883428', 'DTXSID701015730', 'CS-M3535', 'NSC772796', 's3101', 'AKOS016842272', 'GS-3029', 'NSC-772796', '2-Deoxy-D-ribose, >=99.0% (TLC)', 'HY-77956', 'CLADRIBINE IMPURITY E [EP IMPURITY]', 'AM20100306', 'NS00042978', 'EN300-106817', 'F14850', 'Z-1006', '(2S,4S,5R)-5-(hydroxymethyl)oxolane-2,4-diol', 'A829544', 'Q27887395', '2-Deoxy-D-ribose, suitable for cell culture, BioReagent', 'Z1255395325', 'AB7E0364-402C-426E-A57E-D04E9906FC52', '2-Deoxy-D-arabinose', 'ACT09252', 'WURCS=2.0/1,1,0/[od22h]/1/', '2-Deoxy-D-ribose', 'Thyminose', '533-67-5']	134.057909	-1.7105	missing	mcebio	pluskal_mce_1D2_L21_id
QGJZLNKBHJESQX-FZFNOLFKSA-N	QGJZLNKBHJESQX	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	betulinic acid	['betulinic acid', '472-15-1', 'Mairin', 'Betulic acid', 'Lupatic Acid', 'als-357', '3-Hydroxylup-20(29)-en-28-oic acid', '3beta-Hydroxy-20(29)-lupaene-28-oic acid', 'CCRIS 6748', 'NSC 113090', 'EINECS 207-448-8', 'beta-betulinic acid', 'NSC 677578', 'NSC-677578', 'CHEBI:3087', 'UNII-4G6A18707N', '.beta.-betulinic acid', 'Lupatic acid;Betulic acid', 'NSC677578', '4G6A18707N', 'NSC-113090', 'Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3beta)-', 'CHEMBL269277', '3beta-Hydroxy-lup-20(29)-en-28-oic acid', 'Lup-20(29)-en-28-oic acid, 3beta-hydroxy-', '(3beta)-3-hydroxylup-20(29)-en-28-oic acid', 'MFCD00009619', '3beta-hydroxylup-20(29)-en-28-oic acid', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', 'Betulinicacid', 'NSC113090', 'C30H48O3', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid', 'SMR000445624', 'Gratiolone', 'Melaleucin', 'Platanol', 'betulinic-acid', 'Platanolic acid', 'Prestwick_95', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid', 'Betulinic Acid, 24', 'Prestwick0_000417', 'Prestwick1_000417', 'Prestwick2_000417', 'Prestwick3_000417', 'BETULINIC ACID [MI]', 'Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3.beta.)-', 'SCHEMBL61767', 'BSPBio_000374', 'BSPBio_001587', 'cid_64971', 'MLS000728510', 'MLS006011257', 'BETULINIC ACID [INCI]', 'SPBio_002313', 'BPBio1_000412', 'GTPL3945', 'BDBM23208', 'DTXSID80861974', 'HMS1569C16', 'HMS1791P09', 'HMS1989P09', 'HMS2096C16', 'HMS2232K03', 'HMS3402P09', 'Betulinic acid, analytical standard', 'Betulinic acid, >=98% (HPLC)', 'HB3799', 's3603', 'STL570261', 'AKOS015920276', 'Betulinic acid, technical grade, 90%', 'CCG-208159', 'CS-1216', 'DB12480', 'LMPR0106140004', 'RL9-080', 'SMP2_000205', 'NCGC00163409-02', 'NCGC00163409-03', 'NCGC00163409-09', 'BP-25391', 'DS-15257', 'HY-10529', 'NS00042781', 'C08619', 'Lup-20(29)-en-28-oic acid, 3beta -hydroxy-', '(3beta)-3-Hydroxy-lup-20(29)-en-28-oic Acid', '3-Hydroxy-(3beta)-Lup-20(29)-en-28-oic acid', 'Q384111', 'SR-01000779609', 'Q-100500', 'SR-01000779609-3', 'BRD-K45401373-001-05-0', 'BRD-K45401373-001-22-5', '(3.BETA.)-3-HYDROXYLUP-20(29)-EN-28-OIC ACID', '(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid', '(1R,3 aS,5aR,5bR,7aR,9S,11aR,11bR,13 aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-Hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-eicosahydro-cyclopenta[a]chrysene-3a-carboxylic acid', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylicacid', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylicacid', '06L', '(+)-(3?)-3-Hydroxylup-20(29)-en-28-oic acid', 'Lup-20(29)-en-28-oic acid, 3-hydroxy-, 3 beta', 'Lupatic acid; Betulic acid', 'betulinic acid', 'Betulinic acid', '472-15-1']	456.360345	7.089500000000009	missing	mcebio	pluskal_mce_1D2_L21_id
ILMNSCQOSGKTNZ-UHFFFAOYSA-N	ILMNSCQOSGKTNZ	Nc1c2ncn(C(C=O)OC(C=O)CO)c2ncn1	Nc1c2ncn(C(C=O)OC(C=O)CO)c2ncn1	Adenosine dialdehyde	"['Adenosine dialdehyde', '34240-05-6', 'ADOX', 'Adenox', '2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-hydroxypropanal', 'NSC49928', 'Adenosine Dialdehyde (ADOX)', '39798-19-1', 'Adenosinedialdehyde', 'Hydracrylaldehyde, 2-((6-amino-9H-purin-9-yl)formylmethoxy)-', '6-Amino-alpha-(1-formyl-2-hydroxyethoxy)-9H-purine-9-acetaldehyde', ""alpha-(Hydroxymethyl)-alpha'-(6-aminopurin-9-yl)diglycolaldehyde"", '9H-Purine-9-acetaldehyde, 6-amino-alpha-(1-formyl-2-hydroxyethoxy)-', 'CHEMBL281476', 'SCHEMBL14003760', 'DTXSID60955784', 's8608', 'AKOS015894673', 'CCG-267096', 'NSC 266754', 'HY-123055', 'CS-0081093', 'J-019514', '2-[1-(6-Amino-9H-purin-9-yl)-2-oxoethoxy]-3-hydroxypropanal', '2-[1-(6-aminopurin-9-yl)-2-oxo-ethoxy]-3-hydroxy-propanal', '9H-Purine-9-acetaldehyde, 6-amino-alpha-(1-formyl)-2-(hydroxyethoxy)-, (R-(R*,R*))-', ""2-(Hydroxymethyl)-2'-(6-amino-9H-purin-9-yl)(2,2'-oxybisacetaldehyde)"", 'Adenosine dialdehyde', 'Adenosine dialdehyde', '34240-05-6']"	265.081104	-2.12663	positive	mcebio	pluskal_mce_1D2_L21_id
SLAWMGMTBGDBFT-UMIXZHIDSA-N	SLAWMGMTBGDBFT	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C	C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	Mogroside II-A2	['Mogroside II-A2', '88901-45-5', 'MOGROSIDE IIA2', '(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'MogrosideIIA2', 'CHEBI:145192', 'Mogroside II A2', 'Mogroside II-A2', 'Mogroside II-A2', '88901-45-5']	800.492207	1.119800000000003	both	mcebio	pluskal_mce_1D2_L21_id
MKJIEFSOBYUXJB-UHFFFAOYSA-N	MKJIEFSOBYUXJB	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21	TETRABENAZINE	['TETRABENAZINE', '58-46-8', '718635-93-9', 'Nitoman', 'Rubigen', 'Tetrabenzaine', 'Tetrabenazine Racemate', 'Tetrabenzine', 'Tetrabenazinum', 'tetra Benazin', 'Xenazine', 'Tetrabenazine (Racemate)', 'Tetrabenazinum [INN-Latin]', '3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one', 'Tetrabenazina [INN-Spanish]', 'Revocon', 'Ro 1-9569', 'Ro 1-9569 Racemate', 'Tetrabenazina', 'NSC 169886', '9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one', 'CHEBI:64028', 'Ro-19569', 'NSC-169886', 'Deutetrabenazine', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one', 'MLS003106727', 'Ro 1-9569/12', 'CHEMBL117785', 'MFCD00042740', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine', '2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', '9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', 'RO-1-9569', 'EINECS 200-383-6', 'UNII-Z9O08YRN8O', '2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine', 'BRN 0040090', 'Tetrabenazinum (INN-Latin)', '1,2,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one', '2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-', 'Tetrabenazina (INN-Spanish)', '1,3,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one', 'AI3-52046', '(-)-tetrabenazine', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-2H-benzoquinolizine', '2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', 'Xenazine (TN)', 'SMR000718664', 'Nitoman (TN)', '5-21-13-00178 (Beilstein Handbook Reference)', 'TETRABENAZINE (MART.)', 'WLN: T B666 DV GNTT&J E1Y1&1 LO1 MO1', 'TETRABENAZINE (USP-RS)', 'HSDB 8412', 'Tetrabenazin', 'DTXCID001476353', '2-Oxo-3-isobutyl-9,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine', '2-Oxo-3-isobutyl-9,3,4,6,7,11.beta.-hexahydro-2H-benzoquinolizine', '1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one', '1,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine', '2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-', '2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', '9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'NCGC00160421-01', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'Tetrabenazine- Bio-X', 'Tetrabenazinum (Latin)', 'Nitoman;Ro 1-9569', 'Tetrabenazine (JAN/INN)', 'TimTec1_002217', '1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-Benzo[a]quinolizin-2-one', 'Oprea1_264344', 'SCHEMBL62026', 'MLS001249426', 'MLS001249497', 'CHEBI:9467', 'GTPL4834', 'HY-B0590A', 'N07XX06', 'DTXSID501127442', 'HMS1540E17', 'HMS2966E06', 'HMS3263I14', 'HMS3430F03', 'HMS3884E10', 'Tetrabenazine (Nitoman, Xenazine)', 'BCP15831', 'BCP24156', 'EX-A2361', 'Tox21_501086', 'BDBM50017701', 'MFCD08461052', 'MFCD11519951', 'NSC169886', 'NSC172187', 's1789', 'AKOS001681311', 'AKOS016347602', 'CCG-118217', 'CS-5700', 'DB04844', 'LP01086', 'NSC-172187', 'PB21652', 'PB25061', 'PB38735', 'SB49797', 'SDCCGSBI-0633786.P001', '9,10-Dimethoxy-1,3,4,6,7,11b-hexahydro-3-isobutyl-2H-benzo[a]quinolizin-2-one', 'NCGC00160421-02', 'NCGC00160421-06', 'NCGC00261771-01', 'AS-35785', 'BT164463', 'SY055407', 'SY333387', 'FT-0674921', 'FT-0700948', 'FT-0771873', 'FT-0772314', 'NS00008216', 'D08575', 'EN300-122639', 'A856325', 'A917912', 'Q413050', 'SR-01000833864', 'SR-01000833864-4', 'BRD-A47564106-001-01-8', 'Z1544404943', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7,11b-hexahydro-2H-benzo(a)quinolizine', '2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7, 11b-hexahydro-3-isobutyl-9,10-dimethoxy-,', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one #', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-pyrido[2,1-a]isoquinolin-2-one', '3-isobutyl-9-,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzo[a]quinolizin-2-one', '(3RS,11bRS)-9,10-Dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-pyrido(2,1-a)isoquinolin-2(11bH)-one', 'rac-(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'Tetrabenazine (3r,11br)-rel-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2h-benzo[a]quinolizin-2-one', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', 'ACT06890', 'STK678061', 'TETRABENAZINE', 'Tetrabenazine', '58-46-8']	317.199094	2.20386	positive	mcebio	pluskal_mce_1D2_L22_id
WRPAFPPCKSYACJ-KGFBLRRZSA-N	WRPAFPPCKSYACJ	CC(CCC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C	C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	Mogroside IV	['Mogroside IV', '89590-95-4', 'Mogroside IVe', 'Mogroside  IV', 'Mogroside IV E', 'Mogroside IV-E?', '88915-64-4', 'HY-N6945', 'AKOS037514738', 'MS-31990', 'CS-0027963', 'Q-100880', 'Mogroside IV', 'Mogroside IV', '89590-95-4']	1124.597854	-3.2317999999999785	both	mcebio	pluskal_mce_1D2_L22_id
IVVNZDGDKPTYHK-UHFFFAOYSA-N	IVVNZDGDKPTYHK	CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C	CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C	pinacidil	"['pinacidil', '60560-33-0', 'Pinacidil anhydrous', '(R,S)-Pinacidil', 'Pinacidilum', '(+-)-Pinacidil', '(+/-)-Pinacidil', 'P 1134', 'Pinacidil [INN]', 'Pinacidilum [INN-Latin]', 'S-1230', 'UNII-BB4UGO5K0D', 'BB4UGO5K0D', ""N-Cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)guanidine"", 'EINECS 262-294-9', 'S 1230', '1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine', ""Guanidine, N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-"", '2-Cyano-3-(4-pyridinyl)-1-(1,2,2-trimethylpropyl)guanidine', '1-(3,3-Dimethylbutan-2-yl)-2-cyano-3-(pyridin-4-yl)guanidine', 'CHEMBL1159', 'MLS000069377', 'DTXSID7048249', 'UNII-7B0ZZH8P2W', 'SMR000058360', 'Pinacidilum (INN-Latin)', '(Z)-2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine', 'P-1134', 'NSC-759588', 'P-1134;S-1230', 'P-154', 'PINACIDIL (MART.)', ""Guanidine, N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-, monohydrate"", ""GUANIDINE, N''-CYANO-N-4-PYRIDINYL-N'-(1,2,2-TRIMETHYLPROPYL)-,(+/-)-"", 'Anhydrous, Pinacidil', '(+-)-2-Cyano-1-(4-pyridyl)-3-(1,2,2-trimethylpropyl)guanidine monohydrate', 'NSC 759588', 'SR-01000075340', 'SR-05000001757', 'NCGC00025188-04', 'Prestwick_396', 'Spectrum_000387', '(+/-)-2-CYANO-1-(4-PYRIDINYL)-3-(1,2,2-TRIMETHYLPROPYL)GUANIDINE MONOHYDRATE', ""Guanidine, N''-cyano-N-4-pyridinyl-N'-(1,2,2-trimethylpropyl)-, monohydrate, (+-)-"", 'SpecPlus_000759', 'PINACIDIL [MI]', 'Opera_ID_1844', 'Prestwick0_000246', 'Prestwick1_000246', 'Prestwick2_000246', 'Prestwick3_000246', 'Spectrum2_001739', 'Spectrum5_001372', 'PINACIDIL [WHO-DD]', 'CBiol_001878', 'Lopac0_001037', 'SCHEMBL65787', 'BSPBio_000032', 'BSPBio_001461', 'BSPBio_002360', 'KBioGR_000181', 'KBioSS_000181', 'KBioSS_000867', 'MLS002154248', 'DivK1c_006855', 'SPECTRUM2300270', 'SPBio_001818', 'SPBio_002251', 'BPBio1_000036', 'GTPL2412', 'SCHEMBL9260276', 'DTXCID2028224', 'BCBcMAP01_000050', 'BDBM86245', 'CHEBI:91706', 'KBio1_001799', 'KBio2_000181', 'KBio2_000867', 'KBio2_002749', 'KBio2_003435', 'KBio2_005317', 'KBio2_006003', 'KBio3_000361', 'KBio3_000362', 'C02DG01', 'IVVNZDGDKPTYHK-UHFFFAOYSA-N', 'Bio1_000164', 'Bio1_000653', 'Bio1_001142', 'Bio2_000181', 'Bio2_000661', 'HMS1361J03', 'HMS1568B14', 'HMS1791J03', 'HMS1922L10', 'HMS1989J03', 'HMS2089C19', 'HMS2094G21', 'HMS2095B14', 'HMS2234F10', 'HMS3263O15', 'HMS3267P10', 'HMS3371H14', 'HMS3402J03', 'HMS3712B14', 'Pharmakon1600-02300270', 'NSC_4826', 'Tox21_501037', 'BDBM50103517', 'BDBM50240750', 'CCG-39493', 'NSC759588', 'AKOS001637331', 'AKOS025394868', 'AKOS040734857', 'CCG-205115', 'CCG-222341', 'DB06762', 'LP01037', 'SDCCGSBI-0051008.P005', ""Guanidine, N''-cyano-N-4-pyridinyl-N'-(1,2,2-trimethylpropylmonohydrate), (+-)-"", 'IDI1_033931', 'NCGC00015787-02', 'NCGC00015787-03', 'NCGC00015787-04', 'NCGC00015787-05', 'NCGC00015787-06', 'NCGC00015787-09', 'NCGC00025188-02', 'NCGC00025188-03', 'NCGC00025188-05', 'NCGC00025188-06', 'NCGC00025188-07', 'NCGC00025188-08', 'NCGC00025188-10', 'NCGC00095199-01', 'NCGC00095199-02', 'NCGC00095199-03', 'NCGC00095199-04', 'NCGC00188958-01', 'NCGC00247667-01', 'NCGC00261722-01', 'HY-14290', 'MS-23474', 'SBI-0051008.P004', 'CAS_85371-64-8', 'CS-0003257', 'EU-0101037', 'FT-0630932', 'SW197742-2', 'F77807', 'AB00052442-04', 'AB00052442_05', 'AB00052442_06', 'EN300-6486825', 'EN300-28265907', 'Q821869', 'SR-01000075340-1', 'SR-01000075340-3', 'SR-05000001757-1', 'SR-05000001757-2', 'BRD-A43882281-001-06-4', 'BRD-A43882281-001-11-4', 'BRD-A58207013-001-01-2', '3-cyano-2-(3,3-dimethylbutan-2-yl)-1-pyridin-4-ylguanidine', ""N-cyano-N'-(4-pyridyl)-N''-(1,2,2-trimethylpropyl)guanidine"", ""N''''-cyano-N-pyridin-4-yl-N''-(1,2,2-trimethylpropyl)guanidine"", ""N'-cyano-N''-(3,3-dimethylbutan-2-yl)-N-(pyridin-4-yl)guanidine"", ""()-N-Cyano-N''-4-pyridinyl-N''''-(1,2,2-trimethylpropyl)guanidine"", ""(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine"", '4N-cyanoimino(1,2,2-trimethylpropylamino)methyl-4-pyridinamine(Pinacidil)', '4N-cyanoimino[1,2,2-trimethyl-(1R)-propylamino]methyl-4-pyridinamine', '4N-cyanoimino[1,2,2-trimethyl-(1S)-propylamino]methyl-4-pyridinamine', ""N''''-cyano-N-pyridin-4-yl-N''-[(1R)-1,2,2-trimethylpropyl]guanidine"", ""N''''-cyano-N-pyridin-4-yl-N''-[(1S)-1,2,2-trimethylpropyl]guanidine"", ""N''-CYANO-N'-(3,3-DIMETHYLBUTAN-2-YL)-N-(PYRIDIN-4-YL)GUANIDINE"", ""N-Pyridin-4-yl-N''-(1,2,2-trimethyl-propyl)-cyanoguanidine (pinacidil)"", ""( inverted question mark)-N-Cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-guanidine"", ""N''''-cyano-N-pyridin-4-yl-N''-(1,2,2-trimethylpropyl)guanidine ((+)-pinacidil)"", ""N''''-cyano-N-pyridin-4-yl-N''-(1,2,2-trimethylpropyl)guanidine (Pinacidil)"", '113563-69-2', ""GUANIDINE, N''-CYANO-N-4-PYRIDINYL-N'-(1,2,2-TRIMETHYLPROPYL)-, MONOHYDRATE, (+/-)"", '85371-64-8', 'Pinacidil monohydrate', 'Pindac', 'Pinacidil hydrate', 'Pinacidil (monohydrate)', '7B0ZZH8P2W', 'DTXSID4045682', 'CHEBI:34923', 'Pinacidil (USAN)', 'PINACIDIL [USAN]', '1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine;hydrate', ""Guanidine,N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-, hydrate (1:1)"", 'DTXCID2025682', 'Pinacidil [USAN:INN]', 'SMR000466919', 'Pinacidilhydrate', 'Pindac (TN)', 'PINACIDIL [JAN]', 'PINACIDIL [VANDF]', 'PINACIDIL [MART.]', 'CAS-85371-64-8', ""Guanidine, N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-, monohydrate, (+-)-"", 'SCHEMBL65786', 'Pinacidil monohydrate, powder', 'MLS001148221', 'MLS001424146', 'MLS002153255', 'SCHEMBL8478960', 'PINACIDIL [ORANGE BOOK]', 'CHEMBL1200338', 'HMS2052C13', 'HMS2232E13', 'HMS3394C13', 'PINACIDIL MONOHYDRATE [MI]', 'Tox21_110954', 'HY-14290A', 'AKOS015902794', 'PINACIDIL MONOHYDRATE [WHO-DD]', 'Tox21_110954_1', 'CCG-101112', 'NC00362', ""Guanidine, N'-cyano-N-4-pyridinyl-N'-(1,2,2-trimethylpropyl)-, monohydrate, (+-)-"", ""Guanidine, N-cyano-N'-4-pyridinyl-N'-(1,2,2-trimethylpropyl)-, monohydrate, (+-)-"", 'NCGC00263652-01', 'AC-22547', 'AS-16742', 'Pinacidil monohydrate (Pinacidil hydrate)', 'DB-056866', 'CS-0013128', 'D05482', 'EN300-127030', 'EN300-28336721', 'Z1617901125', '1-cyano-3-(4-pyridyl)-2-(1,2,2-trimethylpropyl)guanidine', '(E)-2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine hydrate', ""N''-cyano-N'-(3,3-dimethylbutan-2-yl)-N-(pyridin-4-yl)guanidine hydrate"", ""N'-cyano-N''-(3,3-dimethylbutan-2-yl)-N-(pyridin-4-yl)guanidine hydrate"", ""(+/-)-N-Cyano-N'-4-pyridinyl-N&Prime;-(1,2,2-trimethylpropyl)guanidine monohydrate"", ""(+/-)-N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl) guanidine monohydrate"", ""(Z)-N'-CYANO-N-(3,3-DIMETHYLBUTAN-2-YL)-N''-(PYRIDIN-4-YL)GUANIDINE HYDRATE"", ""GUANIDINE, N-CYANO-N'-4-PYRIDINYL-N''-(1,2,2-TRIMETHYLPROPYL)-, HYDRATE (1:1)"", ""GUANIDINE, N''-CYANO-N-4-PYRIDINYL-N'-(1,2,2-TRIMETHYLPROPYL)-, MONOHYDRATE, (+/-)-"", 'pinacidil', 'Pinacidil monohydrate', '85371-64-8']"	245.164046	1.97417	both	mcebio	pluskal_mce_1D2_L22_id
ZWTVVWUOTJRXKM-UHFFFAOYSA-N	ZWTVVWUOTJRXKM	CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O	CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O	Tonapofylline	['Tonapofylline', '340021-17-2', 'BG9928', 'BG-9928', '3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid', '83VNU4U44T', 'CHEMBL386974', 'CHEMBL414157', '3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo[2.2.2]oct-1-yl]-propionic acid', '3-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]octan-1-yl)propanoic acid', 'Tonapofylline [USAN:INN]', 'UNII-83VNU4U44T', 'TONAPOFYLLINE [INN]', 'Tonapofylline (USAN/INN)', 'TONAPOFYLLINE [USAN]', '4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)bicyclo(2.2.2)octane-1-propanoic acid', 'GTPL5605', 'SCHEMBL1565483', 'DTXSID30187611', 'CHEBI:177398', 'ZWTVVWUOTJRXKM-UHFFFAOYSA-N', 'GLXC-25219', 'BDBM50199269', 'BDBM50199293', 'AKOS040742753', 'DB12569', 'Bicyclo(2.2.2)octane-1-propanoic acid, 4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-', 'HY-14873', 'MS-27251', 'CS-0003609', 'NS00068373', 'D09684', 'L001665', 'Q27089006', '3-(4-(2,6-DIOXO-1,3-DIPROPYL-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL)BICYCLO(2.2.2)OCT-1- YL)PROPANOIC ACID', '3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro 1H-purin-8-yl)-bicyclo-[2.2.2]oct-1-yl]-propionic acid', '3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo-[2.2.2]oct-1-yl]-propionic acid', '3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo[2.2.2 ]oct-1-yl]propionic acid', '3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo[2.2.2] oct-1-yl]-propionic acid', '3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo[2.2.2]oct-1-yl]propionic acid', 'BICYCLO(2.2.2)OCTANE-1-PROPANOIC ACID, 4-(2,3,6,7-TETRAHYDRO-2,6-DIOXO-1,3-DIPROPYL-1H- PURIN-8-YL)-', 'G13668', '3-[4-(2,6-DIOXO-1,3-DIPROPYL-9H-PURIN-8-YL)BICYCLO[2.2.2]OCTAN-1-YL]PROPANOIC ACID', 'BG 9928', 'Tonapofylline', 'Tonapofylline', '340021-17-2']	416.242356	4.479750000000003	negative	mcebio	pluskal_mce_1D2_L22_id
VMUXSMXIQBNMGZ-UHFFFAOYSA-N	VMUXSMXIQBNMGZ	O=C1CCc2ccccc2O1	O=C1CCc2ccccc2O1	dihydrocoumarin	['dihydrocoumarin', '3,4-dihydrocoumarin', '119-84-6', 'hydrocoumarin', 'chroman-2-one', 'Benzodihydropyrone', 'melilotin', '2-chromanone', 'melilotol', '1,2-benzodihydropyrone', 'melilotic lactone', 'Melilotine', 'Oxochroman', '3,4-Dihydro-2H-1-benzopyran-2-one', 'Melilotic acid lactone', 'Chroman, 2-oxo-', '2H-1-Benzopyran-2-one, 3,4-dihydro-', 'Benzopyranone, dihydro-', 'Dihydrobenzopyrone', 'Coumarin, 3,4-dihydro-', 'Usaf do-12', '2-Hydroxydihydrocinnamic acid lactone', 'Meliotine', 'NCI-C55890', '3,4-Dyhydrocoumarin', '3,4-Dihydro-1-benzopyran-2-one', '3,4-dihydro-2H-chromen-2-one', '3,4-dihydrochromen-2-one', 'o-hydroxydihydrocinnamic acid lactone', 'FEMA No. 2381', '2-oxo-chroman', 'Hydrocinnamic acid, o-hydroxy-, delta-lactone', 'Hydroxydihydrocinnamic acid lactone, o-', 'o-hydroxyhydrocinnamic acid delta-lactone', 'o-hydroxyhydrocinnamic acid lactone', 'NM5K1Y1BT2', 'CHEMBL89306', 'COUMARIN,3,4-DIHYDRO', 'DTXSID2020474', 'CHEBI:16151', 'NSC10121', 'MFCD00006881', 'NSC-10121', 'Hydrocinnamic acid, o-hydroxy-, .delta.-lactone', 'DTXCID00474', 'CAS-119-84-6', 'CCRIS 5803', 'HSDB 4333', 'EINECS 204-354-9', 'NSC 10121', 'UNII-NM5K1Y1BT2', 'BRN 0004584', 'dihydrocumarin', 'dihydrocoumarine', 'AI3-03425', '2-Oxochroman', 'Melilotin??', 'Dihydrobenzenopyrone', 'Hydrocoumarin, 8CI', 'Dihydro-Benzopyranone', '2,3-dihydrocoumarin', '3,4-Dihydrocumarine', 'Coumarin,4-dihydro-', 'Melilotin (coumarin)', '3,4-dihydrocoumarine', 'hydrocinnamic acid, o-hydroxy-,lactone', '3,4 -dihydrocoumarin', '3,4-Dihydroxycoumarin', '3,4-Dihydro-Coumarin', 'Dihydrocoumarin, 99%', 'MELILOTIN [HSDB]', 'bmse000412', 'SCHEMBL28795', '5-17-10-00013 (Beilstein Handbook Reference)', 'MLS002454372', '2-Hydroxyhydrocinnamic lactone', 'DIHYDROCOUMARIN [FHFI]', 'DIHYDROCOUMARIN [INCI]', 'WLN: T66 BOVT & J', 'FEMA 2381', 'HMS2268K22', 'Dihydrocoumarin, analytical standard', 'HY-N1926', 'Hydrocinnamic acid, .delta.-lactone', 'Tox21_202137', 'Tox21_302745', '2H-1-Benzopyran-2-one,4-dihydro-', 'BDBM50146070', 's9379', 'Dihydrocoumarin, >=99%, FCC, FG', '1,2-BENZODIHYDROPYRONE [FCC]', 'AKOS000277415', 'CCG-266187', 'NCGC00091491-01', 'NCGC00091491-02', 'NCGC00256356-01', 'NCGC00259686-01', 'AC-34197', 'NCI60_000035', 'SMR000112325', 'VS-08570', '2H-1-Benzopyran-2-one, 3, 4-dihydro-', 'CS-0018237', 'D1223', 'FT-0614320', 'NS00019587', 'Dihydrocoumarin 100 microg/mL in Acetonitrile', 'EN300-49183', 'C02274', 'D70234', 'A892403', 'O-HYDROXY-HYDROCINNAMIC ACID-.DELTA.-LACTONE', 'W-108495', 'Q27098403', 'Z586249466', 'InChI=1/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H', 'BBL027621', 'STK801851', 'DB-061667', 'Hydrocoumarin; Chroman-2-one', 'dihydrocoumarin', 'Dihydrocoumarin', '119-84-6']	148.052429	1.02108	missing	mcebio	pluskal_mce_1D2_L22_id
WCHBFWOEFOZHMK-MLHVESHNSA-N	WCHBFWOEFOZHMK	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	Ziyuglycoside I	['Ziyuglycoside I', '35286-58-9', 'Kudinoside H', 'Ziyu-glycoside I', '3-O-alpha-L-Arabinopyranosylpomolic acid beta-D-glucopyranosyl ester', '[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate', 'ZiyuglycosideI', 'Ziyuglycoside-I', 'Gouguside 7', 'CHEMBL4060751', 'EX-A8002N', 's9160', 'AKOS032948462', 'CCG-270452', 'AC-34127', 'MS-31380', '(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1R,2R,4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-1-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-10-{[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE', '3-O-alpha-L-Arabinopyranosylpomolic acid beta-D-glucopyranosyl ester(Kudinoside H:Ziyuglycoside I)?', 'Zigu-glucoside I', 'Ziyuglycoside I', 'Ziyuglycoside I', '35286-58-9']	766.450342	1.926200000000001	both	mcebio	pluskal_mce_1D2_L22_id
CZKPOZZJODAYPZ-LROMGURASA-N	CZKPOZZJODAYPZ	NC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)N1	NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1	Eptifibatide	['Eptifibatide', '188627-80-7', 'Integrelin', 'Integrilin', 'Intrifiban', 'DTXSID7046673', 'UNII-NA8320J834', 'CHEBI:291902', 'NA8320J834', 'CHEMBL1174', 'Eptifibatide Accord (generic)', 'L-Cysteinamide, N6-(aminoiminomethyl)-N2-(3-mercapto-1-oxopropyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-, cyclic (1-->6)-disulfide', 'DTXCID5026673', 'HSDB 8313', 'C68-22', '2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid', 'N(6)-amidino-N(2)-(3-mercaptopropionyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide, cyclic(1-6)-disulfide', 'N(sup 6)-Amidino-N(sup 2)-(3-mercaptopropionyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide, cyclic(1-6)-disulfide', 'NCGC00167505-01', '148031-34-9', 'EPTIFIBATIDE (MART.)', 'EPTIFIBATIDE [MART.]', '[(3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid', '157630-07-4', '2-((3R,11S,17S,20S,25aS)-20-((1H-indol-3-yl)methyl)-3-carbamoyl-11-(4-guanidinobutyl)-1,9,12,15,18,21-hexaoxodocosahydro-1H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl)acetic acid', 'L-Cysteinamide, N6-(aminoiminomethyl)-N2-(3-mercapto-1-oxopropyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophy-L-prolyl-, cyclic (1-6)-disulfide', 'S(1),S(6)-cyclo[N(6)-carbamimidoyl-N(2)-(3-sulfanylpropanoyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide]', 'epifibatide', 'epifibratide', 'N(SUP 6)-AMIDINO-N(SUP 2)-(3-MERCAPTOPROPIONYL)-L-LYSYLGLYCYL-L-ALPHA-ASPARTYL-L-TRYPTOPHYL-L-PROLYL-L-CYSTEINAMIDE, CYCLIC(1-6)-DISULPHIDE', 'CAS-188627-80-7', 'EPTIFIBATIDE [INN]', '1248559-53-6', 'Eptifibatide [INN:BAN]', 'eptifibatidum', 'Eptifibatida', 'Sch-60936', '((3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo(2,1-g)(1,2,5,8,11,14,17,20)dithiahexaazacyclotricosin-17-yl)acetic acid', 'S(1),S(6)-cyclo(N(6)-carbamimidoyl-N(2)-(3-sulfanylpropanoyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide)', 'Eptifibatide acetate?', 'HS-2011', 'EPTIFIBATIDE [MI]', 'EPTIFIBATIDE [USAN]', 'EPTIFIBATIDE [VANDF]', 'SCHEMBL15781', 'EPTIFIBATIDE [WHO-DD]', 'GTPL6585', 'EPTIFIBATIDE [EMA EPAR]', 'B01AC16', 'CZKPOZZJODAYPZ-LROMGURASA-N', 'EPTIFIBATIDE [ORANGE BOOK]', 'EX-A3111', 'HY-B0686', 'Tox21_112503', 'BDBM50092098', 'AKOS015895205', 'AKOS025147403', 'Tox21_112503_1', 'CCG-270517', 'NCGC00167505-03', 'NCGC00263524-01', '7H-Pyrrolo(2,1-g)(1,2,5,8,11,14,17,20)dithiahexaazacyclotricosine-17-acetic acid, 3-(aminocarbonyl)-11-(4-((aminoiminomethyl)amino)butyl)docosahydro-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxo-, (3R,11S,17S,20S,25aS)-', 'C73610', 'Q2295855', 'Z2241982440', '[22-Carbamoyl-14-(4-guanidino-butyl)-5-(1H-indol-3-ylmethyl)-4,7,10,13,16,24-hexaoxo-docosahydro-19,20-dithia-3a,6,9,12,15,23-hexaaza-cyclopentacyclotricosen-8-yl]-acetic acid (C68-22, eptifibatide)', '2-((3R,11S,17S,20S,25aS)-20-((1H-indol-3-yl)methyl)-3-carbamoyl-11-(4-guanidinobutyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2]dithia[5,8,11,14,17,20]hexaazacyclotricosin-17-yl)acetic acid', '2-[(3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxo-docosahydro-1H-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-17-yl]acetic acid', 'L-Cysteinamide, N6-(aminoiminomethyl)-N2-(3-mercapto-1-oxopropyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophy-L-prolyl-, cyclic(1-6)-disulfide', 'L-Cysteinamide,N6-(aminoiminomethyl)-N2-(3-mercapto-1-oxopropyl)-L-lysylglycyl-L-|A-aspartyl-L-tryptophyl-L-prolyl-, cyclic (1 inverted exclamation marku6)-disulfide', 'Eptifibatide Acetate', 'Mpr-Har-Gly-Asp-Trp-Pro-Cys-NH2', '1-[(1R)-1-Phenylethyl]-1Himidazole-5-carboxylic acid ethyl ester; (+)-Ethyl 1-(|A-methyl-benzyl)-imidazole-5-carboxylate', 'Eptifibatide', 'Eptifibatide', '188627-80-7']	831.315614	-2.537530000000001	positive	mcebio	pluskal_mce_1D2_L22_id
OCBXPCSXEQQADU-UHFFFAOYSA-N	OCBXPCSXEQQADU	Nn1cnc2c(c(-c3ccc(Cc4ccccc4)cc3)cs2)c1=O	Nn1cnc2c(c(-c3ccc(Cc4ccccc4)cc3)cs2)c1=O	Barbadin	['Barbadin', '356568-70-2', '3-amino-5-(4-benzylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one', '3-Azanyl-5-[4-(phenylmethyl)phenyl]thieno[2,3-d]pyrimidin-4-one', 'Oprea1_114019', '3-amino-5-(4-benzylphenyl)thieno[2,3-d]pyrimidin-4-one', 'DTXSID601165986', 'AKOS001031268', 'MS-25030', 'HY-119706', 'CS-0077838', 'F82313', 'Z56800600', 'F0745-0322', '3-amino-5-(4-benzylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one', '3-Amino-5-[4-(phenylmethyl)phenyl]thieno[2,3-d]pyrimidin-4(3H)-one', 'Barbadin', 'Barbadin', '356568-70-2']	333.093583	3.4116300000000024	positive	mcebio	pluskal_mce_1D2_L22_id
BOWVQLFMWHZBEF-KTKRTIGZSA-N	BOWVQLFMWHZBEF	CCCCCCCCC=CCCCCCCCC(=O)NCCO	CCCCCCCC/C=C\CCCCCCCC(=O)NCCO	n-oleoylethanolamine	['n-oleoylethanolamine', 'oleoylethanolamide', '111-58-0', 'N-(2-Hydroxyethyl)oleamide', 'Oleylethanolamide', 'Oleamide MEA', 'N-oleoyl ethanolamine', 'Oleoyl Ethanolamide', 'Oleoyl monoethanolamide', '(Z)-N-(2-hydroxyethyl)octadec-9-enamide', 'OLEIC MONOETHANOLAMIDE', 'N-oleoyl ethanolamide', 'N-(2-Hydroxyethyl)-9-octadecenamide', 'N-(Hydroxyethyl)oleamide', 'OEA', 'Oleic acid ethanolamide', 'N-(9Z-octadecenoyl)-ethanolamine', '(9Z)-N-(2-hydroxyethyl)octadec-9-enamide', 'N-(cis-9-octadecenoyl) ethanolamine', 'N-(hydroxyethyl) oleamide', '9-Octadecenamide, N-(2-hydroxyethyl)-', '1HI5J9N8E6', 'CHEMBL280065', 'CHEBI:71466', '9-Octadecenamide, N-(2-hydroxyethyl)-, (9Z)-', 'MFCD00045972', 'N-oleoylethanolamide', 'SR-01000076041', 'EINECS 203-884-8', 'UNII-1HI5J9N8E6', 'N-(2-hydroxyethyl)octadec-9-enamide', 'Monoethanolamine oleic acid amide', '9-Octadecenamide, N-(2-hydroxyethyl)-, (Z)-', '5YM', 'Olemsartan Medoximil', 'N-?Oleoylethanolamide', 'oleoyl 1-ethanolamide', 'Tocris-1484', 'N-Oleoyl-2-aminoethanol', 'Oleoylethanolamide (OEA)', 'Spectrum5_002037', 'Lopac-O-0383', 'Oleic acid monoethanolamide', 'OLEAMIDE MEA [INCI]', 'Lopac0_000942', 'MLS002153155', 'SCHEMBL177713', 'GTPL2661', 'DTXSID1044516', 'BDBM29080', 'N-(9Z-octadecenoyl) ethanolamine', 'HMS2233E21', 'HMS3262N06', 'HMS3412D21', 'HMS3649J05', 'HMS3676D21', 'OLEYLETHANOLAMIDE [WHO-DD]', 'N-(cis-9-Octadecenoyl)ethanolamine', 'NAE 18:1', 'Tox21_500942', 'LMFA08040015', 'N-Oleoylethanolamine, ~98% (TLC)', 'NAE(18:1)', 'AKOS015839895', 'N-(2-Hydroxyethyl)-9Z-octadecenamide', 'CCG-205023', 'LP00942', 'SDCCGSBI-0050916.P002', 'NCGC00015761-01', 'NCGC00015761-02', 'NCGC00015761-03', 'NCGC00015761-04', 'NCGC00015761-05', 'NCGC00015761-06', 'NCGC00015761-07', 'NCGC00015761-12', 'NCGC00025182-01', 'NCGC00025182-02', 'NCGC00025182-04', 'NCGC00025182-05', 'NCGC00025182-06', 'NCGC00261627-01', 'AS-15152', 'SMR001230650', 'HY-107542', 'CS-0028847', 'EU-0100942', 'NS00013916', 'O0345', 'C20792', 'D82195', 'O 0383', '9-OCTADECENAMIDE, N-(2-HYDROXYETHYL)-, Z', 'A802386', 'Q7086404', 'SR-01000076041-1', 'SR-01000076041-3', 'SR-01000076041-8', 'W-109412', 'C18:1 anandamide, 9Z-octadecenoylethanolamide, powder', '(Z)-N-(2-hydroxyethyl)octadec-9-enamide;Oleoylethanolamide', 'N-Oleoylethanolamide; Oleamide MEA; Oleic acid monoethanolamide', 'N-oleoyl ethanolamine, Oleoyl monoethanolamide, Oleoylethanolamide', '9Z-octadecenoylethanolamide', '(9Z)-N-(2-Hydroxyethyl)-9-octadecenamide', 'Oleic acid monoethanolamideN-Oleoylethanolamide', 'n-oleoylethanolamine', 'Oleoylethanolamide', '111-58-0']	325.298079	5.132400000000005	both	mcebio	pluskal_mce_1D2_L22_id
WHSUEVLJUHPROF-BIGDWJEQSA-N	WHSUEVLJUHPROF	C=C1C(=O)C23C(O)CC4C(C)(C)CCC(O)C4(CO)C2CCC1C3O	C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O	kamebakaurin	['kamebakaurin', '73981-34-7', 'Kamebakaurine', 'Kaur-16-en-15-one, 1,7,14,20-tetrahydroxy-, (1alpha,7alpha,14R)-', '(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one', 'CHEMBL472436', 'WHSUEVLJUHPROF-BIGDWJEQSA-N', 'kamebakaurin', 'Kamebakaurin', '73981-34-7']	350.209324	1.0391999999999997	both	mcebio	pluskal_mce_1D2_L22_id
SRBFZHDQGSBBOR-HWQSCIPKSA-N	SRBFZHDQGSBBOR	OC1COC(O)C(O)C1O	OC1OC[C@H](O)[C@H](O)[C@H]1O	Ara	['Ara', 'Arabinopyranose', 'Arabinopyranoside', 'Arabinose', 'L-Ara', 'L-Arabinopyranose', 'L-Arabinopyranoside', 'L-Arabinose', '87-72-9', 'L(+)-Arabinose', 'CHEBI:17535', '(3R,4S,5S)-oxane-2,3,4,5-tetrol', 'EINECS 201-767-6', '(3R,4S,5S)-Tetrahydropyran-2,3,4,5-tetrol', '(3R,4S,5S)-Tetrahydro-2H-pyran-2,3,4,5-tetraol', 'Arabinose l-form', 'DTXSID5052836', 'MFCD00006609', 'L-arabino-pentose', 'Arabinose, L-(VAN)', 'SCHEMBL359263', 'CHEMBL1357418', 'DTXCID7019733', 'DTXCID7031379', 'CHEBI:30849', 'SRBFZHDQGSBBOR-HWQSCIPKSA-N', 'AKOS006240450', 'NCGC00166074-01', 'AC-14130', 'AS-39893', 'NS00078898', 'A-8240', 'C00259', 'A808696', 'A842354', 'Q27102447', 'E0E89A5B-75E5-437B-953E-16E75EE7AEF2', 'WURCS=2.0/1,1,0/(a211h-1x_1-5)/1/', 'L( )-Arabinose', 'L(+)-Pectinose', 'WURCS=2.0/1,1,0/[a211h-1x_1-5]/1/', '147-81-9', '(±)\u200b-\u200bArabinose; DL-\u200bArabinose; dl-\u200bArabinose', 'Ara', 'Arabinose', '147-81-9']	150.052823	-2.5823000000000005	negative	mcebio	pluskal_mce_1D2_L23_id
SNUDIPVBUUXCDG-QHSBEEBCSA-N	SNUDIPVBUUXCDG	CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12	Tebipenem pivoxil	['Tebipenem pivoxil', '161715-24-8', 'TBPM-PI', 'Orapenem', 'L-084', 'ME1211', 'LJC 11,084', 'LJC-11084', '2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'ME-1211', '95AK1A52I8', '1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (4R,5S,6S)-', 'Tebipenem [INN]', '(4R,5S,6S)-(Pivaloyloxy)methyl 3-((1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'Tebipenem pivoxil (L-084)', 'Tebipenem pivoxil [INN]', 'Tebipenem pivoxil(L-084)', 'UNII-95AK1A52I8', 'Orapenem (TN)', '1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 3-((1-(4,5-DIHYDRO-2-THIAZOLYL)-3-AZETIDINYL)THIO)-6-((1R)-1-HYDROXYETHYL)-4-METHYL-7-OXO-, (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER, (4R,5S,6S)-', 'L084', 'MLS006011128', 'SCHEMBL305541', 'TEBIPENEM PIVOXIL [MI]', 'Tebipenem pivoxil [USAN:INN]', 'TEBIPENEM PIVOXIL [JAN]', 'CHEMBL2107486', 'TEBIPENEM PIVOXIL [USAN]', 'GTPL10864', 'DTXSID00167228', 'CHEBI:135799', 'TEBIPENEM PIVOXIL [WHO-DD]', 'EX-A1256', 'HY-B0396', 'WHO 7924', 'Tebipenem pivoxil (JAN/USAN/INN)', 'LJC 11084', 'MFCD17215369', 's2159', 'AKOS015899532', 'CCG-269673', 'LJC-11,084', 'NCGC00346570-01', 'NCGC00346570-04', '(pivaloyloxy)methyl (4R,5S,6S)-3-((1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '[(4R,5S,6S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate', 'AC-22712', 'AS-75334', 'L-084;ME1211', 'SMR004702908', '1ST169326', 'L 084', 'C73086', 'D09598', 'AB01566835_01', 'A854567', 'Q1623593', '(2,2-Dimethylpropanoyloxy)methyl (4R,5S,6S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-\\ 3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-\\ azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '(4R,5R,6S)-3-((1-(4,5-Dihydro-2-thiazolyl)-3-azetidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid (2,2-dimethyl-1-oxopropoxy) methyl ester', '(4R,5S,6S)-(Pivaloyloxy)methyl3-((1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '[(2,2-Dimethylpropanoyl)oxy]methyl (4R,5S,6S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '[(2,2-Dimethylpropanoyl)oxy]methyl (4R,5S,6S)-3-{[1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '(1R,5S,6S)-6-[1(R)-Hydroxyethyl]-1-methyl-2-[1-(2-thiazolin-2-yl)azetidin-3-ylsulfanyl]-1-carba-2-penem-3-carboxylic acid pivaloyloxymethyl ester', 'Tebipenempivoxil', 'Tebipenem pivoxil', 'Tebipenem pivoxil', '161715-24-8']	497.165428	1.6656999999999995	both	mcebio	pluskal_mce_1D2_L23_id
CGWKMZYZZCWGCK-YSKMNHBWSA-N	CGWKMZYZZCWGCK	CC=C(C)C(=O)OC1c2cc3c(OCO3)c3c2C2(CO3)C(=O)C(OC)=C(OC)C=C2CC(C)C1C	C/C=C(/C)C(=O)O[C@H]1c2cc3c(OCO3)c3c2[C@@]2(CO3)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C	Heteroclitin D	['Heteroclitin D', '140369-76-2', '[(1S,12R,13R,14R)-18,19-Dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate', '952287-15-9', 'HeteroclitinH', 'Heteroclitin H', 'CHEMBL485478', 'CHEBI:228878', 'AKOS040757693', 'AC-31925', 'Heteroclitin D', 'Heteroclitin D', '140369-76-2']	482.194068	2.7887500000000003	positive	mcebio	pluskal_mce_1D2_L23_id
ZKIQFLSGMMYCGS-SANMLTNESA-N	ZKIQFLSGMMYCGS	NC(CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1	N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1	1G244	['1G244', '847928-32-9', 'CHEMBL1814633', '(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione', '2-Amino-4-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-1-(1,3-dihydro-2H-isoindol-2-yl)-1,4-butanedione', 'cpd 1', 'GTPL8551', 'SCHEMBL19350285', '(2S)-2-amino-4-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1-(2,3-dihydro-1H-isoindol-2-yl)butane-1,4-dione', 'EX-A5091', 'BDBM50350169', 'AKOS030528223', 'MS-29368', 'HY-116304', 'CS-0064911', 'Q27070807', '(S)-2-amino-4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1-(isoindolin-2-yl)butane-1,4-dione', '1G244', '1G244', '847928-32-9']	504.233683	3.2393600000000022	positive	mcebio	pluskal_mce_1D2_L23_id
NWBWCXBPKTTZNQ-BAERZWJTSA-N	NWBWCXBPKTTZNQ	CCN1CC2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC	CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC	lappaconitine	['lappaconitine', '32854-75-4', '(+)-Lappaconitine', '[(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-Ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate', 'C08694', 'SCHEMBL408157', 'CHEBI:6378', 'DTXSID90954503', 'AKOS026750621', 'NS00094349', 'Q27107182', 'N-(2-{[(20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl)oxy]carbonyl}phenyl)ethanimidic acid', 'lappaconitine', 'Lappaconitine', '32854-75-4']	584.309766	1.786280000000001	positive	mcebio	pluskal_mce_1D2_L23_id
RURHILYUWQEGOS-VOTSOKGWSA-N	RURHILYUWQEGOS	Cc1ccc(C=CC(=O)O)cc1	Cc1ccc(/C=C/C(=O)O)cc1	4-Methylcinnamic acid	['4-Methylcinnamic acid', '1866-39-3', '940-61-4', '(2e)-3-(4-methylphenyl)acrylic acid', '(E)-3-(p-Tolyl)acrylic acid', '3-(p-Tolyl)acrylic acid', 'p-Methylcinnamic acid', '(E)-3-(4-methylphenyl)-2-propenoic acid', '(E)-3-(4-methylphenyl)prop-2-enoic acid', '(2E)-3-(4-methylphenyl)prop-2-enoic acid', '4-Methylcinnamic acid, predominantly trans', 'trans-p-Methylcinnamic acid', 'MFCD00002697', '(~{E})-3-(4-methylphenyl)prop-2-enoic acid', '3-(4-methylphenyl)prop-2-enoic acid', '(e)-3-p-tolylacrylic acid', '2-Propenoic acid, 3-(4-methylphenyl)-', 'EINECS 217-479-9', 'NSC 66272', 'NoName_95', '3-p-tolylacrylic acid', 'Cinnamic acid, p-methyl-', 'Methyl trans-cinnamic acid', 'SCHEMBL80446', '(E)-3-p-tolyl-acrylic acid', '(E)-3-(p-Tolyl)acrylicacid', 'CHEMBL450836', 'AMY3883', 'DTXSID20901045', 'CHEBI:181128', 'HMS1408G02', 'NSC66272', 'NSC98545', 'NSC98546', 'STR04643', 'AC7520', 'BBL037011', 'NSC-66272', 'NSC-98545', 'NSC-98546', 'STK057700', 'AKOS000263781', 'AC-2401', 'CS-W016115', 'HY-W015399', 'PS-4043', 'IDI1_007649', '4-Methylcinnamic acid,predominantly trans', 'NCGC00339102-01', 'AS-11993', 'PD158319', 'DB-189629', 'CS-0166798', 'M0715', 'NS00045822', 'EN300-17120', '(2E)-3-(4-Methylphenyl)-2-propenoic acid #', 'EN300-396492', '4-Methylcinnamic acid, predominantly trans, 99%', 'AB01314089-03', 'AE-641/00135025', 'J-650090', 'W-107779', 'Q63399423', 'F3145-2479', 'Z2942851512', '8MB', 'p-Methyl cinnamic acid', '4-Methylbenzeneacrylic acid', 'ALBB-011725', '2-Propenoic acid, 3-(4-methylphenyl)-, (2E)-', '4-Methylcinnamic acid', '4-Methylcinnamic acid', '1866-39-3']	162.06808	1.9834000000000005	missing	mcebio	pluskal_mce_1D2_L23_id
LRRDDWMXYOSKIC-IPKCVOQPSA-N	LRRDDWMXYOSKIC	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	50773-41-6	"['50773-41-6', ""(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", 'CHEMBL3931203', 'HY-N0047', 'NSC805340', 's9114', 'AKOS037515173', 'CCG-270534', 'NSC-805340', 'MS-31581', 'CS-0007105', ""(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol"", 'Polyphyllin I', '50773-41-6', 'Polyphyllin I', '50773-41-6']"	854.466386	0.8532000000000053	both	mcebio	pluskal_mce_1D2_L23_id
ALOBUEHUHMBRLE-UHFFFAOYSA-N	ALOBUEHUHMBRLE	CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1	CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1	Ibutilide	"['Ibutilide', '122647-31-8', 'Ibutilida', 'Ibutilidum', 'Ibutilidum [INN-Latin]', 'Ibutilida [INN-Spanish]', 'n-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide', 'Ibutilide (INN)', 'UNII-2436VX1U9B', '2436VX1U9B', 'CHEMBL533', 'N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide', 'CHEBI:5856', 'N-(4-(4-(ethyl(heptyl)amino)-1-hydroxybutyl)phenyl)methanesulfonamide', 'Ibutilide [INN:BAN]', 'IBUTILIDE [INN]', 'Ibutilidum (INN-Latin)', 'N-(4-(4-(ethylheptylamino)-1-hydroxybutyl)phenyl)methanesulfonamide', 'Ibutilida (INN-Spanish)', 'Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-', 'N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]methanesulfonamide', 'METHANESULFONAMIDE, N-(4-(4-(ETHYLHEPTYLAMINO)-1-HYDROXYBUTYL)PHENYL)-', '100632-81-3', 'Ibutilid', 'IBUTILIDE [MI]', 'IBUTILIDE [VANDF]', 'IBUTILIDE [WHO-DD]', '130350-52-6', 'GTPL7200', 'SCHEMBL3719856', 'HY-B0387A', 'C01BD05', 'DTXSID20861271', 'HMS3741K11', 'BDBM50131432', 'DB00308', 'NCGC00181771-02', 'CS-0103328', 'NS00077936', 'C07753', 'D08060', 'EN300-708804', 'AB01568246_01', 'Q3791612', 'N-{4-[4-(Ethyl-heptyl-amino)-1-hydroxy-butyl]-phenyl}-methanesulfonamide', 'FT-0631106', '[2-(3-METHYL-PYRAZOL-1-YL)-ETHYLSULFANYL]-ACETICACID', '122647-32-9', 'Ibutilide (fumarate)', 'IBUTILIDE FUMARATE', 'Corvert', 'Ibutilide hemifumarate', 'Ibutilide Fumarate [USAN]', 'Ibutilide hemifumarate salt', 'U-70226E', 'U70226E', '9L5X4M5L6I', 'DTXSID8048652', '(E)-but-2-enedioic acid;N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide', '1807940-66-4', 'N-(4-(4-(ethyl(heptyl)amino)-1-hydroxybutyl)phenyl)methanesulfonamide hemifumarate', 'NCGC00181771-01', 'UNII-9L5X4M5L6I', 'U 70226E', 'Corvert Fumarate', 'HSDB 7926', 'Corvert (TN)', 'MFCD01715410', 'Ibutilide fumarate (USP)', ""(+-)-4'-(4-(Ethylheptylamino)-1-hydroxybutyl)methanesulfoanilide (E)-2-butenedioate (2:1)"", ""(+-)-4'-(4-(Ethylheptylamino)-1-hydroxybutyl)methanesulfonanilide fumarate (2:1) (salt)"", '(+-)-N-(4-(4-(Ethylheptylamino)-1-hydroxybutyl)phenyl)methanesulfonamide (E)-butenedioate', 'SCHEMBL42073', 'CHEBI:5857', 'IBUTILIDE FUMARATE [MI]', 'CHEMBL2355456', 'DTXCID1028578', 'HMS3714I11', 'HMS3884N07', 'IBUTILIDE FUMARATE [VANDF]', 'IBUTILIDE FUMARATE [MART.]', 'BCP13494', 'IBUTILIDE FUMARATE [USP-RS]', 'IBUTILIDE FUMARATE [WHO-DD]', 'Tox21_113006', 's2118', 'AKOS015896070', 'CCG-220685', 'IBUTILIDE FUMARATE [ORANGE BOOK]', 'AS-15378', 'bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide); but-2-enedioic acid', 'IBUTILIDE FUMARATE [USP MONOGRAPH]', 'Methanesulfonamide, N-(4-(4-(ethylheptylamino)-1-hydroxybutyl)phenyl)-, (+-)-, (E)-2-butenedioate (2:1) (salt)', 'CAS-122647-32-9', 'Ibutilide hemifumarate salt, >=98% (HPLC)', 'SW220114-1', 'D00648', 'EN300-122354', 'A804940', 'Q27272695', 'Z1541759252', '(+/-)-N-[4-[4-(Ethylheptylamino)-1-hydroxybutyl]phenyl]methanesulfonamide hemifumarate', 'bis(N-(4-(4-(ethyl(heptyl)amino)-1-hydroxybutyl)phenyl)methanesulfonamide) fumarate', ""(+/-)-4'-(4-(ETHYLHEPTYLAMINO)-1-HYDROXYBUTYL)METHANESULFONANILIDE FUMARATE (2:1) (SALT)"", 'Bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide), but-2-enedioic acid', 'Bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide),but-2-enedioicacid', 'Ibutilide fumarate, United States Pharmacopeia (USP) Reference Standard, monograph mol wt. 885.23 ([(C20H36N2O3S)2 . C4H4O4])', 'METHANESULFONAMIDE, N-(4-(4-(ETHYLHEPTYLAMINO)-1-HYDROXYBUTYL)PHENYL)-, (+/-)-, (E)-2-BUTENEDIOATE (2:1) (SALT)', 'N-(4-(4-(ETHYLHEPTYLAMINO)-1-HYDROXYBUTYL)PHENYL)METHANESULFONAMIDE (E)-2-BUTENEDIOATE (2:1 SALT)', 'Ibutilide', 'Ibutilide (fumarate)', '122647-32-9']"	384.244664	3.7286800000000015	both	mcebio	pluskal_mce_1D2_L23_id
XVGOZDAJGBALKS-UHFFFAOYSA-N	XVGOZDAJGBALKS	CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1	CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1	Blonanserin	['Blonanserin', '132810-10-7', 'Lonasen', 'AD-5423', '2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine', 'Blonanserin [INN]', 'AD 5423', 'Blonanserin (Lonasen)', '2-(4-Ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta(b)pyridine', 'AQ316B4F8C', 'CHEMBL178803', 'DTXSID7048790', 'DSP-5423', '132810-10-7 (free base)', '2-(4-Ethyl-1-piperazinyl)-4-(p-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta(b)pyridine', 'CYCLOOCTA[B]PYRIDINE, 2-(4-ETHYL-1-PIPERAZINYL)-4-(4-FLUOROPHENYL)-5,6,7,8,9,10-HEXAHYDRO-', 'NCGC00183858-01', '2-(4-ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine', 'Cycloocta(b)pyridine, 2-(4-ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-', '2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.', 'C23H30FN3', 'Blonanserin (JAN/INN)', 'UNII-AQ316B4F8C', '2-(4-ETHYLPIPERAZIN-1-YL)-4-(4-FLUOROPHENYL)-5,6,7,8,9,10-HEXAHYDROCYCLOOCTA(B)PYRIDINE', 'AD5423', 'BLONANSERIN [MI]', 'BLONANSERIN [JAN]', 'Blonanserin(AD-5423)', 'BLONANSERIN [MART.]', 'BLONANSERIN [WHO-DD]', 'SCHEMBL119669', 'GTPL7670', 'DTXCID3028716', 'Blonanserin, >=98% (HPLC)', 'CHEBI:31296', 'AMY8830', 'EX-A663', 'HMS3740E13', 'BCP04236', 'Tox21_113267', 'BDBM50160807', 'MFCD00893838', 'PDSP1_000720', 'PDSP2_000710', 's2112', 'AKOS005145823', 'AC-1599', 'DB09223', 'SB17396', 'Cycloocta(b)pyridine, 2-(4-ethyl-1-piperazinyl)-4-(1-fluorophenyl)-5,6,7,8,9,10-hexahydro-', 'AS-11421', 'HY-13575', 'B4565', 'CAS-132810-10-7', 'NS00068341', 'D01176', 'AB01565798_02', 'L001392', 'SR-01000945256', 'Q4927426', 'SR-01000945256-1', '4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine', '1346599-86-7', 'FT-0663415', 'AD-5423;AD5423;AD 5423', 'Blonanserin', 'Blonanserin', '132810-10-7']	367.242376	3.8185500000000014	positive	mcebio	pluskal_mce_1D2_L23_id
FFPUNPBUZDTHJI-ZFOKFBPFSA-N	FFPUNPBUZDTHJI	CC12CCC(O)CC1CCC1C2C(O)CC2(C)C1CCC2(O)C(O)CO	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](O)CO	Beta-Cortol	['Beta-Cortol', '667-65-2', 'b-cortol', '20beta-Cortol', 'beta-Cortol [MI]', 'NSC-58792', 'UNII-K5O9P9J39F', 'K5O9P9J39F', '(3R,5R,8S,9S,10S,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol', 'Pregnane-3,11,17,20,21-pentol, (3alpha,5beta,11beta,20R)-', 'Cortol-20beta', '.BETA.-CORTOL', '20.BETA.-CORTOL', '.BETA.-CORTOL [MI]', 'SCHEMBL14983098', 'CHEBI:89257', 'DTXSID50289060', 'NSC58792', 'AKOS040740723', 'Pregnane-3,11,17,20,21-pentol, (3.alpha.,5.beta.,11.beta.,20R)-', 'MS-25921', 'HY-113418', 'CS-0059428', 'NS00074076', 'G12193', 'Pregnane-3alpha,11beta,17,20beta,21-pentol', '3alpha,11beta,17,20beta,21-Pentahydroxypregnane', '5beta-Pregnane-3alpha,11beta,17,20R,21-pentol', '5beta-Pregnan-3alpha,11beta,20,20beta,21-pentol', 'Q27161442', '5beta-Pregnane-3alpha,11beta,17alpha,20beta,21-pentol', '(3alpha,5beta,11beta,20R) Pregnane-3,11,17,20,21-pentol', '5beta-Pregnane-3alpha,11beta,17,20beta,21-pentol 20beta-Cortol', 'Pregnane-3,17,20,21-pentol, (3.alpha.,5.beta.,11.beta.,20R)-', 'Beta-Cortol', 'Beta-Cortol', '667-65-2']	368.256274	1.4450999999999998	negative	mcebio	pluskal_mce_1D2_L23_id
DNJVYWXIDISQRD-HWUKTEKMSA-N	DNJVYWXIDISQRD	CC12CCc3c(cco3)C1CCC13CC(CCC12)C(O)(CO)C3	C[C@@]12CCc3c(cco3)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	cafestol	['cafestol', '469-83-0', 'cafesterol', 'CCRIS 1518', 'AC465T6Q6W', 'CHEBI:3291', '(3bS,5aS,7R,8R,10aR,10bS)-7-(hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol', 'UNII-AC465T6Q6W', 'SR-05000002204', 'Cafestol?', '(-)-cafestol', 'Cafestol (>85%)', 'CAFESTOL [MI]', 'SCHEMBL93865', 'CHEMBL1407645', 'DTXSID3040986', 'HY-N6257', 'MFCD01075769', 'AKOS032949533', 'CCG-208556', '5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS,5aS,7R,8R,10aR,10bS)-', '5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS-(3balpha,5abeta,7beta,8beta,10aalpha,10bbeta))-', 'MS-24668', 'CS-0032793', 'C09066', 'E80644', 'Q423829', 'SR-05000002204-2', 'SR-05000002204-3', '(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0(1,13).0(4,12).0(5,9)]nonadeca-5(9),6-dien-17-ol', '(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol', '5A,8-METHANO-5AH-CYCLOHEPTA(5,6)NAPHTHO(2,1-B)FURAN-7-METHANOL, 3B,4,5,6,7,8,9,10,10A,10B,11,12-DODECAHYDRO-7-HYDROXY-10B-METHYL-, (3BS-(3B.ALPHA.,5A.BETA.,7.BETA.,8.BETA.,10A.ALPHA.,10B.BETA.))-', 'cafestol', 'Cafestol', '469-83-0']	316.203845	3.529880000000002	missing	mcebio	pluskal_mce_1D2_L24_id
VHQVOTINPRYDAO-UHFFFAOYSA-N	VHQVOTINPRYDAO	O=C(Nc1nccs1)C(c1c(O)ccc(F)c1)N1Cc2c(cc(-c3ccc(N4CCNCC4)cc3)cc2)C1=O	O=C(Nc1nccs1)C(c1c(O)ccc(F)c1)N1Cc2c(cc(-c3ccc(N4CCNCC4)cc3)cc2)C1=O	2140807-05-0	['2140807-05-0', '(Rac)-JBJ-04-125-02', '2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide', 'CHEMBL4443062', 'JBJ-04-125-02 racemate', '2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-6-(4-(piperazin-1-yl)phenyl)isoindolin-2-yl)-N-(thiazol-2-yl)acetamide', '2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-2,3-dihydro-1H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide', 'SCHEMBL20527793', 'AMY16924', 'EX-A4794', 'BDBM50518965', 's8920', 'AKOS040759555', 'HY-135805A', 'AC-36886', 'MS-29996', 'JBJ-04-125-02?', 'CS-0134871', 'F96112', 'JBJ-04-125-02, JBJ04-125-02', '2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-3H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide', 'JBJ-04-125-02', '2140807-05-0', '(Rac)-JBJ-04-125-02', '2140807-05-0']	543.174039	2.6324200000000006	both	mcebio	pluskal_mce_1D2_L24_id
IJFXRHURBJZNAO-UHFFFAOYSA-N	IJFXRHURBJZNAO	O=C(O)c1cc(O)ccc1	O=C(O)c1cc(O)ccc1	3-Hydroxybenzoic acid	['3-Hydroxybenzoic acid', '99-06-9', 'M-HYDROXYBENZOIC ACID', 'm-Salicylic acid', '3-Carboxyphenol', 'Benzoic acid, 3-hydroxy-', 'Benzoic acid, m-hydroxy-', 'm-Hba', 'Acido m-idrossibenzoico', 'Kyselina 3-hydroxybenzoova', '3-Hydroxy benzoic acid', 'NSC 55746', '3-hydroxy-benzoic acid', 'm-carboxyphenol', 'meta-Hydroxybenzoic acid', 'm-hydroxybenzoate', 'UNII-2ZFW40OJ7U', 'EINECS 202-726-5', '2ZFW40OJ7U', 'BRN 0508160', 'DTXSID6021610', 'CHEBI:30764', 'AI3-03110', 'MFCD00002506', 'NSC-55746', 'AC PE 3HB', 'CHEMBL65369', 'DTXCID601610', '3HB', 'Acido m-idrossibenzoico [Italian]', 'Kyselina 3-hydroxybenzoova [Czech]', 'm-salicylate', '3pcb', '3-hydroxy benzoate', 'meta-hydroxybenzoate', '3-Hydroxybenzoicacid', '3-hydroxybenzoic-acid', 'metahydroxybenzoic acid', '3-Hydroxybenzoate, II', 'Enamine_005356', 'bmse000324', 'SCHEMBL40078', 'HMS1409D10', 'NSC55746', 'Tox21_200527', 'BBL011983', 'BDBM50336491', 's6367', 'STL163473', '3-HYDROXYBENZOIC ACID [INCI]', 'AKOS000118958', 'CS-W004049', 'HY-W004049', 'PS-5406', 'CAS-99-06-9', 'NCGC00248676-01', 'NCGC00258081-01', 'PD144440', '3-Hydroxybenzoic acid, analytical standard', 'DB-028515', 'H0205', 'NS00014563', '3-Hydroxybenzoic acid, ReagentPlus(R), 99%', 'EN300-17318', 'C00587', 'A845953', 'AE-562/40227537', 'Q2823216', 'W-100054', '3-Hydroxybenzoic acid, Vetec(TM) reagent grade, 98%', 'Z56919254', 'F9995-1635', '713EC407-4844-477D-8207-DBD66E398D2C', 'InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10', '25302-76-5', 'meta-salicylic acid', 'FT-0600874', '3-Hydroxybenzoic acid', '3-Hydroxybenzoic acid', '99-06-9']	138.031694	0.57328	missing	mcebio	pluskal_mce_1D2_L24_id
LBTVHXHERHESKG-UHFFFAOYSA-N	LBTVHXHERHESKG	COc1c(O)ccc(CCC(=O)CC(=O)CCc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(CCC(=O)CC(=O)CCc2cc(OC)c(O)cc2)c1	Tetrahydrocurcumin	['Tetrahydrocurcumin', '36062-04-1', '1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione', 'Sabiwhite', 'Tetrahydro Curcumin', 'Tetrahydrodiferuloylmethane', '1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanedione', '3,5-Heptanedione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-', 'CHEMBL318743', 'CHEBI:67263', 'MFCD04152347', 'NSC687845', 'NSC-687845', '00U0645U03', 'NSC 687845', 'Tetrahydrocucumin', 'UNII-00U0645U03', 'EC 609-201-3', 'SCHEMBL284877', 'HZIV 81-2', 'TETRAHYDROCURCUMIN [INCI]', '3,5-Heptamedopme. 1,7-bis(hydroxy-3methoxyphenyl)heptane', 'DTXSID30865801', 'BP_37', 'BCP18621', 'HY-N0893', 'BDBM50059985', 's3917', 'Tetrahydrocurcumin, >=96% (HPLC)', 'AKOS015999950', 'Tetrahydrocurcumin, analytical standard', 'CCG-268326', 'CS-3739', 'TETRAHYDRODIFERULOYLMETHANE [INCI]', '1ST40223', 'AC-24240', 'AS-13957', 'SY047647', 'NS00003846', 'EN300-7372534', 'J-504043', 'Q27135730', '1,7-bis(4-hydroxy-3-methoxy-phenyl)heptane-3,5-dione', '1,7-Bis-(4-hydroxy-3-methoxy-phenyl)-heptane-3,5-dione', 'TetrahydrocurcuminSabiwhite; Tetrahydro Curcumin; Tetrahydrodiferuloylmethane', 'Aids110028;Aids-110028;Aids 110028 pound>>Tetrahydrodiferuloylmethane pound>>HZIV 81-2', 'THC (Tetra Hydro Curcumin)', 'FT-0674986', 'Tetrahydrocurcumin', 'Tetrahydrocurcumin', '36062-04-1']	372.157288	1.24964	negative	mcebio	pluskal_mce_1D2_L24_id
KJXNOHLXULKUIZ-UHFFFAOYSA-N	KJXNOHLXULKUIZ	O=[N+]([O-])c1cc2c(cc1)nc(-c1ccc(Cl)cc1)[nH]2	O=[N+]([O-])c1cc2c(cc1)nc(-c1ccc(Cl)cc1)[nH]2	1571-87-5	['1571-87-5', '2-(4-chlorophenyl)-5-nitrobenzimidazole', 'GABAA receptor agent 1', '2-(4-chlorophenyl)-5-nitro-1H-benzimidazole', '2-(4-chlorophenyl)-6-nitro-1H-1,3-benzodiazole', '2-(4-chlorophenyl)-6-nitro-1H-benzimidazole', 'CHEMBL1407741', '2-((2-(4-CHLOROPHENYL)-6-NITRO-1H-1,3-BENZIMIDAZOL-1-YL)OXY)ACETIC ACID', 'NSC657185', 'MLS000702274', 'SCHEMBL2247663', 'KJXNOHLXULKUIZ-UHFFFAOYSA-N', 'DTXSID601279614', 'HMS2623J08', 'BDBM50553700', 'AKOS002677485', 'AKOS003384370', 'AKOS040733217', 'NSC-657185', '10F-395S', 'NCI60_019806', 'SMR000226754', 'DB-354832', 'HY-133486', 'CS-0119338', 'E74513', '2-(4-chlorophenyl)-5-nitro-1H-1,3-benzodiazole', 'AJ-077/33269004', 'SR-01000308835', 'SR-01000308835-1', '2-(4-Chlorophenyl)-5-nitro-1H-benzoimidazole', '1571-87-5', 'GABAA receptor agent 1', '1571-87-5']	273.030504	2.60245	both	mcebio	pluskal_mce_1D2_L24_id
JGUZGNYPMHHYRK-UHFFFAOYSA-N	JGUZGNYPMHHYRK	COc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)cc3)oc2c1	Rhamnetin	"['Rhamnetin', '90-19-7', '7-Methoxyquercetin', 'beta-Rhamnocitrin', '7-O-Methylquercetin', 'Quercetin 7-methyl ether', '7-Methylquercetin', ""3,5,3',4'-Tetrahydroxy-7-methoxyflavone"", ""3,3',4',5-Tetrahydroxy-7-methoxyflavone"", '.beta.-Rhamnocitrin', 'C.I. 75690', '2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one', '2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one', '2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one', 'NSC19802', 'NSC-19802', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-', ""3,5,3',4'-Tetrahydroxy-7-methoxyflaone"", 'CHEMBL312163', 'CHEBI:74992', ""Flavone, 3,3',4',5-tetrahydroxy-7-methoxy-"", 'MFCD00016931', ""FLAVONE, 7-METHOXY-3,3',4',5-TETRAHYDROXY-"", '71803L5F4S', '2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-chromen-4-one', '7-O-Methyl Quercetin', 'NSC 19802', 'CCRIS 3792', 'EINECS 201-974-1', 'BRN 0047741', 'UNII-71803L5F4S', 'Spectrum_001185', 'SpecPlus_000463', 'RHAMNETIN [MI]', 'Spectrum2_000642', 'Spectrum3_001343', 'Spectrum4_001872', 'Spectrum5_000464', 'BSPBio_003125', 'KBioGR_002367', 'KBioSS_001665', 'SPECTRUM310031', '5-18-05-00495 (Beilstein Handbook Reference)', 'DivK1c_006559', 'Rhamnetin, analytical standard', 'SCHEMBL555118', 'SPBio_000643', 'BDBM23410', 'KBio1_001503', 'KBio2_001665', 'KBio2_004233', 'KBio2_006801', 'KBio3_002345', 'DTXSID40237979', 'Rhamnetin - Tech grade ca 50%', 'HY-N7036', 'CCG-38555', 'LMPK12112624', 'AKOS027320587', ""3,4',5-Tetrahydroxy-7-methoxyflavone"", 'CS-W014522', 'SDCCGMLS-0066624.P001', 'NCGC00095624-01', 'NCGC00095624-02', 'NCGC00095624-03', 'NCGC00178254-01', 'AS-78315', 'NCI60_001648', ""Flavone,3',4',5-tetrahydroxy-7-methoxy-"", 'NS00015848', 'E87178', 'Q288988', 'SR-05000002269', 'SR-05000002269-2', 'W-100338', 'BRD-K37206356-001-01-3', '4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-', 'J8G', 'FT-0672192', 'Rhamnetin', 'Rhamnetin', '90-19-7']"	316.058303	0.0703999999999998	negative	mcebio	pluskal_mce_1D2_L24_id
XGJCUFHRNSRFBO-UHFFFAOYSA-N	XGJCUFHRNSRFBO	CC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncc(C)s2)CC1	CC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncc(C)s2)CC1	tetrahydro-pyridin-3-yl]-pyrazin-2-yl}-benzamide	['tetrahydro-pyridin-3-yl]-pyrazin-2-yl}-benzamide', '1220022-06-9', 'RO2959 HCl', '2,6-Difluoro-N-{5-[4-methyl-1-(5-methyl-thiazol-2-yl)-1,2,5,6-', '2,6-difluoro-N-{5-[4-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1,2,5,6-tetrahydropyridin-3-yl]pyrazin-2-yl}benzamide', '2,6-Difluoro-N-{5-[4-methyl-1-(5-methyl-thiazol-2-yl)-1,2,5,6- tetrahydro-pyridin-3-yl]-pyrazin-2-yl}-benzamide', 'SCHEMBL7916875', 'CHEMBL4126569', '2309172-44-7', 'RO2959 (monohydrochloride)', 'RO2959 Hydrochloride', '1219927-22-6', 'RO2959 monohydrochloride', '2,6-difluoro-N-[5-[4-methyl-1-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide;hydrochloride', 'SCHEMBL1782663', 'EX-A4820', 'AKOS037643483', 'HY-113618B', 'AC-36602', 'AS-16582', 'CS-0133444', '2,6-difluoro-n-(5-(4-methyl-1-(5-methylthiazol-2-yl)-1,2,5,6-tetrahydropyridin-3-yl)pyrazin-2-yl)benzamide hydrochloride', '2,6-Difluoro-N-(5-(4-methyl-1-(5-methylthiazol-2-yl)-1,2,5,6-tetrahydropyridin-3-yl)pyrazin-2-yl)benzamide hydrochloride(1:x)', 'tetrahydro-pyridin-3-yl]-pyrazin-2-yl}-benzamide', 'RO2959 (monohydrochloride)', '2309172-44-7']	427.127838	3.530470000000002	positive	mcebio	pluskal_mce_1D2_L24_id
PROQIPRRNZUXQM-ZXXIGWHRSA-N	PROQIPRRNZUXQM	CC12CCC3c4c(cc(O)cc4)CCC3C1CC(O)C2O	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	estriol	['estriol', '50-27-1', 'Oestriol', 'Trihydroxyestrin', 'Aacifemine', 'Estratriol', 'Ovestrion', 'Destriol', 'Ovestin', 'Theelol', 'Tridestrin', 'Oestratriol', 'Orestin', 'Ortho-Gynest', '16alpha-Hydroxyestradiol', 'Deuslon-A', 'Hemostyptanon', 'Oestriolum', 'Hormomed', 'Klimoral', 'Overstin', 'Triovex', 'Thulol', '16alpha,17beta-Estriol', 'Gynaesan', 'Orgastyptin', 'Estriel', 'Holin', 'Trihydroxyoestrin', 'Hormonin', 'Stiptanon', 'Synapause', 'Triodurin', '16alpha-Hydroxyoestradiol', '16-alpha-Hydroxyestradiol', '16alpha,17beta-Oestriol', 'Colpogyn', 'Estriolo', 'Incurin', 'Estriolo [Italian]', 'Estriol, unconjugated', '16alpha-Hydroxy-17beta-estradiol', '(16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triol', '16-alpha,17-beta-Estriol', '3,16alpha,17beta-Estriol', 'NSC-12169', '16-alpha,17-beta-Oestriol', '16-alpha-Hydroxyoestradiol', 'Deuslon A', '3,16-alpha,17-beta-Estriol', '3,16-alpha,17-beta-Oestriol', 'Ovesterin', '16.alpha.-Hydroxyestradiol', 'Ovo-vinces', '3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratriene', 'Klimax E', '16.alpha.,17.beta.-Estriol', '16-Hydroxyestradiol', '1,3,5-Estratriene-3beta,16alpha,17beta-triol', '16.alpha.-Estriol', '1,3,5-Oestratriene-3beta,16alpha,17beta-triol', 'A 13610', 'CCRIS 284', 'Estra-1,3,5(10)-trien-3,16alpha,17beta-triol', 'Chlorapatite', 'Oestra-1,3,5(10)-triene-3,16alpha,17beta-triol', 'Gynasan', 'Trimesta', '3,16alpha,17beta-Trihydroxy-delta-1,3,5-oestratriene', 'oestriol.', 'CHEBI:27974', 'HSDB 3590', '(16alpha,17beta)-Oestra-1,3,5(10)-triene-3,16,17-triol', 'Estra-1,3,5(10)-triene-3,16alpha,17beta-triol', 'EINECS 200-022-2', '16.alpha.-Hydroxyoestradiol', 'NSC 12169', '3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene', '3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-estratriene', '3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-oestratriene', '3,16-alpha,17-beta-Trihydroxyestra-1,3,5(10)-triene', '3,16-alpha,17-beta-Trihydroxyoestra-1,3,5(10)-triene', 'Estriol (Standard)', 'UNII-FB33469R8E', 'BRN 2508172', '1,3,5(10)-Estratriene-3,16alpha,17beta-Triol', '16.alpha.,17.beta.-Oestriol', 'DTXSID9022366', 'OE3', '1,3,5(10)-Estratriene-3,16-alpha,17beta-triol', 'Oestra-1,3,5(10)-triene-3,16-alpha,17-beta-triol', 'FB33469R8E', 'Estra-1,3,5(10)-triene-3,16,17-triol', 'Estra-1,3,5(10)-triene-3,16,17-triol, (16alpha,17beta)-', '16.alpha.-Hydroxy-17.beta.-estradiol', 'DTXCID002366', 'Estriol [USP:INN:BAN:JAN]', '4-06-00-07550 (Beilstein Handbook Reference)', 'NSC12169', 'MFCD00003691', '(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol', 'ESTRIOL (MART.)', 'ESTRIOL [MART.]', 'ESTRIOL (USP-RS)', 'ESTRIOL [USP-RS]', '1,3,5-ESTRATRIENE-3B,16A,17B-TRIOL', '1306-04-3', 'ESTRIOL (EP MONOGRAPH)', 'ESTRIOL [EP MONOGRAPH]', 'ESTRIOL (USP MONOGRAPH)', 'Estriol (USP:INN:BAN:JAN)', 'ESTRIOL [USP MONOGRAPH]', '3,16.alpha.,17.beta.-Estriol', '(16A,17B)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL', 'ESTRIOL (EMA EPAR VETERINARY)', 'ESTRIOL [EMA EPAR VETERINARY]', '16a-Hydroxyestradiol', '(1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol', '3,17.beta.-Estriol', 'Estriel (TN)', 'Oestriol [Steroidal oestrogens]', 'Estra-1,3,5(10)-triene-3,16,17-triol, (16.alpha.,17.beta.)-', 'SR-01000721851', '16alpha,17beta Estriol', '1,3,5(10)-Estratriene-3,16.alpha.,17.beta.-triol', 'Estra-1,3,5(10)-trien-3,16.alpha.,17.beta.-triol', 'Estra-1,3,5(10)-triene-3,16.alpha.,17.beta.-triol', '1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL', '1,3,5-Estratriene-3.beta.,16-.alpha.,17-.beta.-triol', '1,3,5-Oestratriene-3-.beta.,16.alpha.,17.beta.-triol', '3,16.alpha.,17.beta.-Trihydroxy-1,3,5(10)-estratriene', '3,16.alpha.,17.beta.-Trihydroxyestra-1,3,5(10)-triene', 'Oestra-1,3,5(10)-triene-3,16.alpha., 17.beta.-triol', 'Trophicreme', '3,16.alpha.,17.beta.-Trihydroxy-.delta.-1,3,5-estratriene', 'Ostriol', 'Ovestinon', 'Gynsan', '3,16.alpha.,17.beta.-Trihydroxy-.delta.-1,3,5-oestratriene', '(16.alpha.,17.beta.)-Estra-1,3,5(10)-triene-3,16,17-triol', '(16.alpha.,17.beta.)-Oestra-1,3,5(10)-triene-3,16,17-triol', 'Estro-Life', '16alpha-Estriol', '3,16-.alpha.,17-.beta.-Oestriol', 'Holin V', 'CAS-50-27-1', '16a-Estriol', 'NCGC00166111-01', '16a,17b-Estriol', 'Estriol 5.0 Cream', 'Estriol, 98%', 'Estra-1,3,5(10)-triene-3,16,17-triol, (16a,17b)-', 'ESTRIOL [HSDB]', 'Estriol, >=97%', 'ESTRIOL [JAN]', 'ESTRIOL [MI]', '3,16a,17b-Estriol', 'Prestwick0_001096', 'Prestwick1_001096', 'Prestwick2_001096', 'Prestwick3_001096', 'Estriol (JP17/USP)', 'E0218', 'ESTRIOL [WHO-DD]', 'Epitope ID:140131', '1,3,5(10)-Estratrien-3,16.alpha.,17.beta.-triol', 'Advanced Formula Estro-Life', 'Estra-1,3,5(10)-triene-3,16-.alpha., l7-.beta.-triol', 'SCHEMBL78033', 'BSPBio_001172', 'ESTRIOL [GREEN BOOK]', '3,16-.alpha.,17-.beta.-Trihydroxyoestra-1,3,5(10)-triene', 'MLS000069812', 'BIDD:ER0124', 'SPBio_003056', 'BPBio1_001290', 'CHEMBL193482', 'GTPL2821', 'Estriol 1.0 mg/ml in Methanol', 'HY-B0412R', 'HMS1571K14', 'HMS2090E20', 'HMS2098K14', 'HMS2234A18', 'HMS3715K14', 'HMS3884P19', 'BCP23357', 'HY-B0412', 'Tox21_112320', 'Tox21_301604', 'BDBM50410506', 'LMST02010003', 's2466', 'AKOS015894926', 'Tox21_112320_1', 'BCP9000661', 'CCG-221096', 'DB04573', 'Estriol 100 microg/mL in Acetonitrile', 'Estriol, purum, >=97.0% (HPLC)', 'FD12050', 'SMP1_000122', 'NCGC00166111-02', 'NCGC00179277-01', 'NCGC00255193-01', 'NCGC00274080-01', 'AS-13735', 'Estriol, meets USP testing specifications', 'SMR000059210', 'BCP0726000219', 'AB00514045', 'CS-0694816', 'Estriol, VETRANAL(TM), analytical standard', 'NS00009155', 'WLN: L E5 B666TTT&J E1 FQ GQ OQ', 'C05141', 'D00185', 'Estra-1,3,5(10)-triene-3,16a,17b-triol', '3,16a,17b-Trihydroxyestra-1,3,5(10)-triene', '3,17.beta.-Trihydroxy-1,3,5(10)-estratriene', '3,17.beta.-Trihydroxyestra-1,3,5(10)-triene', 'AB00514045-08', 'AB00514045-09', 'AB00514045_10', 'EN300-7390799', '(16.alpha.,3,5(10)-triene-3,16,17-triol', 'Q409721', '3,17.beta.-Trihydroxy-.delta.-1,3,5-estratriene', '3,17.beta.-Trihydroxy-.delta.-1,3,5-oestratriene', 'Q-201072', 'SR-01000721851-3', 'SR-01000721851-4', '1,5(10)-Estratriene-3,16.alpha., 17.beta.-triol', '1,5(10)-Estratriene-3,16.alpha.,17.beta.-triol', '3,16alpah,17beta-Trihydroxyestra-1,3,5(10)-triene', '3,16alpha,17beta-Trihydroxyestra-1,3,5(10)-triene', 'BRD-K17016787-001-03-5', 'BRD-K17016787-001-16-7', 'Estra-1,5(10)-trien-3,16.alpha.,17.beta.-triol', 'Estra-1,5(10)-triene-3,16.alpha.,17.beta.-triol', '1,5-Estratriene-3.beta.,16-.alpha.,17-.beta.-triol', '1,5-Oestratriene-3-.beta.,16.alpha.,17.beta.-triol', '13b-Methyl-1,3,5(10)-gonatriene-3,16a,17b-triol', 'Estra-1,5(10)-trien-3,16.alpha., 17.beta.-triol', 'Estra-1,5(10)-triene-3,16.alpha., 17.beta.-triol', 'Estriol, European Pharmacopoeia (EP) Reference Standard', 'Oestra-1,5(10)-triene-3,16.alpha., 17.beta.-triol', 'Oestra-1,5(10)-triene-3,16.alpha.,17.beta.-triol', '6EC6F23B-A991-4606-8BC7-146D915DAB31', 'Estriol, United States Pharmacopeia (USP) Reference Standard', '(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acidt-butyl ester', '13beta-METHYL-1,3,5(10)-GONATRIENE-3,16alpha,17beta-TRIOL', 'estra-1(10),2,4-triene-3,16,17-triol, (16alpha,17beta)-', 'Estra-1,5(10)-triene-3,16,17-triol, (16.alpha.,17.beta.)-', '(9beta,13alpha,16beta,17beta)-estra-1(10),2,4-triene-3,16,17-triol', '13.BETA.-METHYL-1,3,5(10)-GONATRIENE-3,16.ALPHA.,17.BETA.-TRIOL', 'Estriol for system suitability, European Pharmacopoeia (EP) Reference Standard', '(13S,16R,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol', '(1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol', '(8R,13S,16R,17R)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol', '(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16, 17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol', '(8R,9S,13S,14S,16R,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol', 'estriol', 'Estriol', '50-27-1']	288.172545	2.00817	missing	mcebio	pluskal_mce_1D2_L24_id
UWZAJPITKGWMFJ-UHFFFAOYSA-N	UWZAJPITKGWMFJ	Cn1cc(-c2c(OCC3CC3)ccc(S(C)(=O)=O)c2)c2ccccc2c1=O	Cn1cc(-c2c(OCC3CC3)ccc(S(C)(=O)=O)c2)c2ccccc2c1=O	Trotabresib	['Trotabresib', '1706738-98-8', 'CC-90010', 'Trotabresib [USAN]', 'QC5487', 'Bet inhibitor cc-90010', 'K424WH3WU0', '4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one', 'CC90010', 'QC-5487', 'C21H21NO4S', '(4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one', '1(2H)-Isoquinolinone, 4-(2-(cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)-2-methyl-', '4-(2-(CYCLOPROPYLMETHOXY)-5-METHYLSULFONYLPHENYL)-2-METHYLISOQUINOLIN-1-ONE', '4-[2-(cyclopropylmethoxy)-5-methanesulfonylphenyl]-2-methylisoquinolin-1-one', 'Cc 90010', 'TROTABRESIB [INN]', 'UNII-K424WH3WU0', 'Trotabresib (CC-90010)?', 'CHEMBL4650366', 'SCHEMBL16650974', 'UWZAJPITKGWMFJ-UHFFFAOYSA-N', 'BDBM285044', 'GLXC-25755', 'EX-A4706', 'US10023592, Example 89', 'CC 90010 [WHO-DD]', 's3573', 'WHO 11839', 'AKOS040755233', 'AT33909', 'MS-26303', 'DB-195194', 'HY-137573', 'CS-0140478', '4-(2-(cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)-2-methylisoquinolin-1(2H)-one', '4-[2-(cyclopropylmethoxy)- 5-methylsulfonylphenyl]-2- methylisoquinolin-1-one', '4-[2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl]-2-methyl-1(2h)-isoquinolinone', 'UHI', 'Trotabresib', 'CC-90010', '1706738-98-8']	383.119129	2.9188300000000016	positive	mcebio	pluskal_mce_1D2_L24_id
GXJABQQUPOEUTA-RDJZCZTQSA-N	GXJABQQUPOEUTA	CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1nccnc1)B(O)O	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O	Bortezomib	['Bortezomib', '179324-69-7', 'Velcade', 'PS-341', 'Bortezomib (PS-341)', 'LDP-341', 'radiciol', 'Ps 341', 'Bortezomib accord', '((R)-3-Methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butyl)boronic acid', 'DPBA', '[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid', 'NSC-681239', 'C19H25BN4O4', 'Peptide boronate', 'LDP 341', 'MLN-341', 'PS 341 (pharmaceutical)', 'Boronic acid, B-[(1R)-3-methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propyl]amino]butyl]-', 'UNII-69G8BD63PP', 'MG 341', 'NSC 681239', '69G8BD63PP', 'Bortezomib (Velcade)', 'N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE', 'DTXSID3040980', 'CHEBI:52717', 'HSDB 7666', 'MG-341', 'CHEMBL325041', 'DTXCID1020980', 'MFCD09056737', 'NSC681239', 'NCGC00242506-02', 'S1013', 'BORTEZOMIB (MART.)', 'BORTEZOMIB [MART.]', 'N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide', 'N-((1S)-1-Benzyl-2-(((1R)-1-(dihydroxyboranyl)-3-methylbutyl)amino)-2-oxoethyl)pyrazinecarboxamide', 'Pyz-Phe-boroLeu', '(R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butylboronic acid', '[(1R)-3-methyl-1-({(2S)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid', 'Boronic acid, ((1R)-3-methyl-1-(((2S)-1-oxo-3-phenyl-2-((pyrazinylcarbonyl)amino)propyl)amino)butyl)-', 'N-((1S)-1-benzyl-2-(((1R)-1-(dihydroxyboranyl)-3-methylbutyl)amino)2-oxoethylpyrazinecarboxamide', 'Velcade (TN)', 'CAS-179324-69-7', '[(1R)-3-Methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]boronic acid', 'bortezomibum', 'Bortexomib', 'Brotezamide', 'PROSCRIPT BORONIC ACID', 'Bortezomib [USAN:INN:BAN]', 'Bortezomib hydrate', 'Bortezomib,Velcade', 'LPD 341', 'LPD-341', 'N-((1R)-1-(DIHYDROXYBORYL)-3-methylbutyl)-N-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide', 'NCGC00168751-01', 'NCGC00181022-01', '((1R)-3-Methyl-1-(((2S)-3-phenyl-2-((pyrazinylcarbonyl)amino)propanoyl)amino)butyl)boronic acid', '[(1R)-3-Methyl-1-[[(2S)-3-phenyl-2-[(pyrazinylcarbonyl)amino]propanoyl]amino]butyl]boronic acid', 'N-((1R)-1-(dihydroxyboranyl)-3-methylbutyl)-N(alpha)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide', 'N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-N(alpha)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide', 'Bortezomib- Bio-X', 'Bortezomib [USAN]', 'Velcade (Millenium)', '3mg0', 'BORTEZOMIB [MI]', 'Bortezomib for Injection', 'BORTEZOMIB [INN]', 'BORTEZOMIB [JAN]', 'BORTEZOMIB [HSDB]', 'PS-341 [Bortezomib]', 'BORTEZOMIB [VANDF]', 'BORTEZOMIB [WHO-DD]', 'MLS004774142', 'Bortezomib (JAN/USAN/INN)', 'BORTEZOMIB [EMA EPAR]', 'SCHEMBL192129', 'GTPL6391', 'BORTEZOMIB [ORANGE BOOK]', 'BORTEZOMIB HYDRATE [JAN]', 'L01XX32', 'GXJABQQUPOEUTA-RDJZCZTQSA-N', 'EX-A8373', 'Tox21_112630', 'Tox21_112672', 'BDBM50069989', 'HB4036', 'NSC756655', 'AKOS015909706', 'Tox21_112672_1', 'AM81235', 'CCG-268449', 'CS-1039', 'DB00188', 'NSC-756655', 'Bortezomib (Velcade,MG-341,PS-341)', 'NCGC00242506-01', 'NCGC00242506-06', 'NCGC00242506-07', 'AS-15721', 'BB164258', 'HY-10227', 'NCI60_029010', 'SMR003500787', 'B5741', 'NS00006197', 'SW208077-3', 'A18332', 'D03150', 'EN300-657180', 'AB01273951-01', 'AB01273951-02', 'AB01273951_03', 'Q419319', 'SR-01000939863', 'SR-01000939863-2', 'BRD-K88510285-001-02-0', 'Z2213886907', '((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butyl)boronicacid', '(R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-6-carboxamido)propanamido)butylboronic acid', '[(1R)-3-methyl-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]butyl]boronic acid', '(1R)-3-Methyl-1-({(2S)-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propanoyl}amino)butylboronic acid, AldrichCPR', '(R)-3-METHYL-1-((S)-3-PHENYL-2-(PYRAZINE-2-CARBOXAMIDO)PROPANAMIDO)BUTAN-2-YLBORONIC ACID', '[(1R)-3-Methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]-butyl]boronic acid', '1610526-91-4', 'Boronic acid, (3-methyl-1-((1-oxo-3-phenyl-2-((pyrazinylcarbonyl)amino)propyl)amino)butyl)-, (S-(R*,S*))-', 'Boronic acid, [(1(R)-3-methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]-', 'PS-341; LDP-341; NSC 681239', 'Bortezomib', 'Bortezomib', '179324-69-7']	384.196886	0.2511799999999998	both	mcebio	pluskal_mce_1D2_L24_id
JRHMMVBOTXEHGJ-UHFFFAOYSA-N	JRHMMVBOTXEHGJ	COc1c(O)cc2oc(=O)c(Oc3cc4c(cc3)ccc(=O)o4)cc2c1	COc1c(O)cc2oc(=O)c(Oc3cc4c(cc3)ccc(=O)o4)cc2c1	Daphnoretin	"['Daphnoretin', '2034-69-7', 'Thymelol', 'Dephnoretin', 'NSC 291852', 'NSC-291852', 'Dephnoretin;Thymelol', 'CHEBI:4324', ""COUMARIN, 7-HYDROXY-6-METHOXY-3,7'-OXYDI-"", '1A7Q3KY3LH', '2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-((2-oxo-2H-1-benzopyran-7-yl)oxy)-', '2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-', 'CHEMBL508494', '7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one', '7-hydroxy-6-methoxy-3-((2-oxo-2H-chromen-7-yl)oxy)-2H-chromen-2-one', '7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-chromen-2-one', '7-hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one', 'SMR000156224', 'BRN 1299325', ""7-hydroxy-6-methoxy-3,7'-dicoumaryl ether"", 'UNII-1A7Q3KY3LH', 'TimTec1_001767', 'Oprea1_038414', 'MLS000574856', 'MLS000728531', 'MLS001048954', 'SCHEMBL13784417', 'DTXSID00174250', 'JRHMMVBOTXEHGJ-UHFFFAOYSA-N', '7-hydroxy-6-methoxy-3-(2-oxochromen-7-yloxy)chromen-2-one', 'HMS1539A07', 'HMS2270K03', 'HY-N0699', 'TNP00178', 'BDBM50241949', 'MFCD01082318', 'NSC291852', 's3289', 'AKOS002134405', 'NCGC00017271-01', 'NCGC00017271-02', 'NCGC00142383-01', 'AC-34889', 'MS-25454', 'DB-050245', 'CS-0009716', 'NS00094591', ""7-hydroxy-6-methoxy-3,7''-dicoumaryl ether"", 'C09216', 'A879700', 'Q-100250', 'BRD-K81282485-001-01-3', 'Q15410902', '2-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-7-one', '7-HYDROXY-6-METHOXY-3-((2-OXO-2H-1-BENZOPYRAN-7-YL)OXY)-2H-1-BENZOPYRAN-2-ONE', ""Coumarin, 7-hydroxy-6-methoxy-3,7'-oxydi-; 7-Hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran 7-yl)-oxy]-2H-1-benzopyran-2-one; Thymerol; Dephnoretin"", 'FT-0697970', '1-benzoyl-6-{[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl}indoline', 'Dephnoretin; Thymelol', 'Daphnoretin', 'Daphnoretin', '2034-69-7']"	352.058303	2.499200000000001	both	mcebio	pluskal_mce_1D2_M1_id
VAPSMQAHNAZRKC-PQWRYPMOSA-N	VAPSMQAHNAZRKC	CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C(=O)O)CCC4(C)C3CCC12C	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	Epristeride	['Epristeride', '119169-78-7', 'SK&F 105657', 'SK&F-105657', 'CHEMBL138225', 'DTXSID9048643', '17beta-(tert-Butylcarbamoyl)androsta-3,5-diene-3-carboxylic acid', 'Androsta-3,5-diene-3-carboxylic acid, 17-(((1,1-dimethylethyl)amino)carbonyl)-, (17beta)-', '39517A04PS', 'Androsta-3,5-diene-3-carboxylic acid, 17-[[(1,1-dimethylethyl)amino]carbonyl]-, (17beta)-', 'Ono-9302', 'ONO 9302', 'SKF 105657', 'Epristeride [USAN:INN:BAN]', 'CCRIS 8535', 'UNII-39517A04PS', 'ONO-9302;SKF105657', 'NCGC00182849-01', '17-tert-Butylcarbamoyl-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', 'EPRISTERIDE [MI]', '17-beta-N-t-Butylcarboxamide-androst-3,5-diene-3-carboxylic acid', 'EPRISTERIDE [INN]', 'EPRISTERIDE [JAN]', 'EPRISTERIDE [USAN]', '(17-beta)-17-(((1,1-Dimethylethyl)amino)carbonyl)androsta-3,5-diene-3-carboxylic acid', 'SCHEMBL61222', 'EPRISTERIDE [WHO-DD]', '(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', 'skf105657', 'Epristeride (JAN/USAN/INN)', 'CHEMBL290823', 'DTXCID2028569', 'CHEBI:31552', 'VAPSMQAHNAZRKC-PQWRYPMOSA-N', '(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', 'Tox21_112993', 'BDBM50031890', 'BDBM50043604', 'AKOS030573838', 'CS-7978', 'MS-26777', 'HY-107385', 'CAS-119169-78-7', 'NS00125894', 'D01134', 'G12670', 'Q5383934', 'Z2037280246', '17beta-(N-t-Butylcarbamoyl)androsta-3,5-diene-3-carboxylic acid', '(10R,13S)-17-tert-Butylcarbamoyl-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', '(10R,13S,17S)-17-tert-Butylcarbamoyl-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', '(10R,14S)-17-tert-Butylcarbamoyl-10-methyl-13-(S)-methyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', 'ANDROSTA-3,5-DIENE-3-CARBOXYLIC ACID, 17-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-, (17.BETA.)-', 'ONO-9302; SKF105657', 'Epristeride', 'Epristeride', '119169-78-7']	399.277344	5.101000000000004	positive	mcebio	pluskal_mce_1D2_M1_id
WDEABJKSGGRCQA-UHFFFAOYSA-N	WDEABJKSGGRCQA	CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O	CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O	DOCEBENONE	['DOCEBENONE', 'aa-861', '80809-81-0', 'Docebenonum', 'Docebenona', 'AA861', '2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione', '2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone', 'AA 861', 'CHEBI:2340', 'A-61589', '2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone', '2XRX3BD53M', 'MLS000028467', 'DTXSID0045125', '2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone', '2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione', '2,5-Cyclohexadiene-1,4-dione, 2-(12-hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-', 'NCGC00015053-05', 'SMR000058412', '2-[12-Hydroxydodeca-5,10-diynyl]-3,5,6-trimethyl-p-benzoquinone', '6-(12-hydroxydodeca-5,10-diyn-1-yl)-2,3,5-trimethyl-1,4-benzoquinone', 'DTXCID8025125', '2-(12-Hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-p-benzoquinone', 'Docebenone [USAN:INN]', 'Docebenonum [INN-Latin]', 'Docebenona [INN-Spanish]', 'CAS-80809-81-0', 'UNII-2XRX3BD53M', 'A 61589', 'DOCEBENONE [INN]', 'Docebenone (USAN/INN)', 'Opera_ID_1818', 'DOCEBENONE [USAN]', 'Lopac-A-3711', 'DOCEBENONE [MART.]', 'Lopac0_000026', 'BSPBio_001266', 'KBioGR_000606', 'KBioSS_000606', 'SCHEMBL522781', 'KBio2_000606', 'KBio2_003174', 'KBio2_005742', 'KBio3_001071', 'KBio3_001072', 'Bio2_000473', 'Bio2_000953', 'HMS1362P07', 'HMS1792P07', 'HMS1990P07', 'HMS2089P21', 'HMS2232L19', 'HMS3260E13', 'HMS3403P07', 'Tox21_110072', 'Tox21_500026', 'BDBM50103621', 'EI-216', 'LMFA05000652', 'AKOS016009886', 'Tox21_110072_1', 'CCG-204122', 'LP00026', 'SDCCGSBI-0050015.P002', 'IDI1_002228', 'NCGC00015053-01', 'NCGC00015053-02', 'NCGC00015053-03', 'NCGC00015053-04', 'NCGC00015053-06', 'NCGC00015053-07', 'NCGC00015053-08', 'NCGC00015053-09', 'NCGC00015053-10', 'NCGC00024221-03', 'NCGC00024221-04', 'NCGC00024221-05', 'NCGC00024221-06', 'NCGC00260711-01', 'HY-12886', 'MS-24879', 'CS-0012749', 'EU-0100026', 'FT-0641779', 'NS00126251', 'A 3711', 'C01349', 'D03882', 'AB00382986-12', 'SR-01000000084', 'SR-01000000084-2', 'Q27105638', '2,5-CYCLOHEXADIENE-1,4-DIONE, 2-(12-HYDROXY-5,10-DODECADIYN-1-YL)-3,5,6-TRIMETHYL-', 'DB-056462', '2-[12-Hydroxydodeca-5,10-diynyl]-3,5,6-trimethyl-pbenzoquinone', 'DOCEBENONE', 'Docebenone', '80809-81-0']	326.188195	3.520900000000002	missing	mcebio	pluskal_mce_1D2_M1_id
DKFYGSWCJGXEJY-QFIPXVFZSA-N	DKFYGSWCJGXEJY	O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccc2)cc1	O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1	ZL0580	['ZL0580', '2377151-10-3', 'SCHEMBL21397757', '(2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide', '(S)-N-Phenyl-1-((4-(3-(4-(trifluoromethyl)phenyl)ureido)phenyl)sulfonyl)pyrrolidine-2-carboxamide', 'CHEMBL5082762', 'DKFYGSWCJGXEJY-QFIPXVFZSA-N', 'EX-A3781', 'AKOS040740965', 'MS-29840', 'CID 139524511', 'HY-126428', 'CS-0103864', 'G17356', '(2S)-N-phenyl-1-[4-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzenesulfonyl]pyrrolidine-2-carboxamide', 'ZL0580', 'ZL0580', '2377151-10-3']	532.139211	3.8366500000000014	both	mcebio	pluskal_mce_1D2_M1_id
MFMQRDLLSRLUJY-DXKBKAGUSA-N	MFMQRDLLSRLUJY	COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1	COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	Desoxyrhaponticin	"['Desoxyrhaponticin', 'Deoxyrhapontin', '30197-14-9', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'Deoxyrhaponticin', 'deoxyrha-pontin', 'Spectrum5_000647', 'BSPBio_003505', 'SPECTRUM1500827', 'CHEMBL113536', 'CHEBI:92255', 'CHEBI:189522', 'MFMQRDLLSRLUJY-DXKBKAGUSA-N', 'HY-N2486', 'CCG-38844', 'MFCD00063444', 's3300', 'AKOS037514943', 'NCGC00178025-01', 'AC-34608', 'BS-16472', 'CS-0022757', 'BRD-K14536225-001-02-7', 'BRD-K52015643-001-01-1', ""3,5-DIHYDROXY-4'-METHOXYSTILBENE 3-O-|A-D-GLUCOSIDE"", 'Desoxyrhaponticin', 'Desoxyrhaponticin', '30197-14-9']"	404.147118	-0.7467500000000007	missing	mcebio	pluskal_mce_1D2_M1_id
ACDFWSNAQWFRRF-VWLOTQADSA-N	ACDFWSNAQWFRRF	Cc1c(CC(=O)NC(Cc2ccccc2)C(=O)N(C)c2ccccc2)c2ccccc2[nH]1	Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccccc2)c2ccccc2[nH]1	pf74	['pf74', '1352879-65-2', 'PF-3450074', 'N-Methyl-Nalpha-[(2-Methyl-1h-Indol-3-Yl)acetyl]-N-Phenyl-L-Phenylalaninamide', 'CHEMBL1229713', '(S)-N-Methyl-2-(2-(2-methyl-1H-indol-3-yl)acetamido)-N,3-diphenylpropanamide', '(2S)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-N,3-diphenylpropanamide', '2xde', '4qnb', '(2S)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-N,3-diphenyl-propanamide', '1B0', '4u0e', 'SCHEMBL6453396', 'PF-74', 'EX-A2924', 'BDBM50467395', 'AKOS032960477', 'NCGC00370707-03', 'AS-16388', 'HY-120072', 'PF3450074', 'CS-0069433', 'A900337', 'Q27451863', '2-Methyl-N-[(1S)-2-(methylphenylamino)-2-oxo-1-(phenylmethyl)ethyl]-1H-Indole-3-acetamide', 'pf74', 'PF-3450074', '1352879-65-2']	425.210327	3.436160000000002	positive	mcebio	pluskal_mce_1D2_M1_id
XRAYWKDMFVKUTJ-UHFFFAOYSA-N	XRAYWKDMFVKUTJ	O=C(CCl)NCc1c2C(=O)N(C3CCC(=O)NC3=O)C(=O)c2ccc1	O=C(CCl)NCc1c2C(=O)N(C3CCC(=O)NC3=O)C(=O)c2ccc1	TNF-alpha-IN-1	['TNF-alpha-IN-1', '444287-49-4', 'TNF-|A-IN-1', '2-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]acetamide', '2-chloro-n-{(2-(2,6-dioxo(3-piperidyl))-1,3-dioxoisoindolin-4-yl)methyl}acetamide', '2-chloro-N-{[2-(2,6-dioxo(3-piperidyl))-1,3-dioxoisoindolin-4-yl]methyl}acetamide', 'SCHEMBL476904', 'TNF-??-IN-1', 'TQP0429', 'XRAYWKDMFVKUTJ-UHFFFAOYSA-N', 'AKOS040740433', 'DA-42432', 'MS-25791', 'HY-112275', 'CS-0044670', 'G14607', '2-chloro-N-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)methyl)acetamide', 'FT-0701923', 'TNF-α-IN-1', 'TNF-alpha-IN-1', 'TNF-α-IN-1', '444287-49-4']	363.062198	-0.2213299999999998	both	mcebio	pluskal_mce_1D2_M1_id
YVXUHNOWRKWXSJ-UHFFFAOYSA-N	YVXUHNOWRKWXSJ	Cc1cc2c(cc1NS(C)(=O)=O)[nH]c(C(=O)c1c(N)n(-c3cnc(Oc4c(F)cccc4F)cc3C)nc1)c2	Cc1cc2c(cc1NS(C)(=O)=O)[nH]c(C(=O)c1c(N)n(-c3cnc(Oc4c(F)cccc4F)cc3C)nc1)c2	CH6953755	['CH6953755', '2055918-71-1', 'N-(2-(5-Amino-1-(6-(2,6-difluorophenoxy)-4-methylpyridin-3-yl)-1H-pyrazole-4-carbonyl)-5-methyl-1H-indol-6-yl)methanesulfonamide', 'N-[2-[5-Amino-1-[6-(2,6-difluorophenoxy)-4-methylpyridin-3-yl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]methanesulfonamide', 'N-(2-{5-amino-1-[6-(2,6-difluorophenoxy)-4-methylpyridin-3-yl]pyrazole-4-carbonyl}-5-methyl-1H-indol-6-yl)methanesulfonamide', 'SCHEMBL18332413', 'EX-A4643', 'AKOS040732801', 'AC-36577', 'MS-30096', 'HY-135299', 'CS-0110662', 'E73449', 'CH6953755', 'CH6953755', '2055918-71-1']	552.139131	2.0973299999999995	negative	mcebio	pluskal_mce_1D2_M1_id
KISZAGQTIXIVAR-VWLOTQADSA-N	KISZAGQTIXIVAR	O=C(O)c1cc2c(cc1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2	O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2	Amcenestrant	['Amcenestrant', '2114339-57-8', 'SAR439859', 'SAR-439859', 'Amcenestrant [INN]', 'Amcenestrant [USAN]', 'TBF1NHY02O', '(S)-8-(2,4-Dichlorophenyl)-9-(4-((1-(3-fluoropropyl)pyrrolidin-3-yl)oxy)phenyl)-6,7-dihydro-5H-benzo[7]annulene-3-carboxylic acid', '8-(2,4-Dichlorophenyl)-9-[4-[[(3S)-1-(3-fluoropropyl)-3-pyrrolidinyl]oxy]phenyl]-6,7-dihydro-5H-benzocycloheptene-3-carboxylic acid', '6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid', '5H-Benzocycloheptene-3-carboxylic acid, 8-(2,4-dichlorophenyl)-9-(4-(((3S)-1-(3-fluoropropyl)-3-pyrrolidinyl)oxy)phenyl)-6,7-dihydro-', '6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid', '8-(2,4-Dichlorophenyl)-9-(4-(((3S)-1-(3-fluoropropyl)-3-pyrrolidinyl)oxy)phenyl)-6,7-dihydro-5H-benzocycloheptene-3-carboxylic acid', 'UNII-TBF1NHY02O', 'AMCENESTRANT [JAN]', 'Amcenestrant [USAN:INN]', 'AMCENESTRANT [WHO-DD]', 'CHEMBL4475463', 'SCHEMBL19131426', 'US9714221, Example 51', 'BDBM263716', 'EX-A4678', 'NSC827675', 's9609', 'WHO 11312', 'AKOS040737414', 'NSC-827675', 'MS-30114', 'HY-133017', 'CS-0109407', 'G17358', 'Q66885452', '6-(2,4-dichlorophenyl)-5-(4-{[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy}phenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid', '8-(2,4-DICHLOROPHENYL)-9-(4-(((3S)-1-(3-FLUOROPROPYL)PYRROLIDIN-3-YL)OXY)PHENYL)-6,7-DIHYDRO-5H-BENZO(7)ANNULENE-3-CARBOXYLIC ACID', 'L5B', 'Amcenestrant', 'SAR439859', '2114339-57-8']	553.158677	7.063740000000006	positive	mcebio	pluskal_mce_1D2_M1_id
GLWPLQBQHWYKRK-CYBMUJFWSA-N	GLWPLQBQHWYKRK	COc1c(CC(O)C(C)(C)O)c(OC)c2ccc(=O)oc2c1	COc1c(C[C@@H](O)C(C)(C)O)c(OC)c2ccc(=O)oc2c1	Toddalolactone	['Toddalolactone', '483-90-9', '6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one', '2H-1-Benzopyran-2-one, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-', 'CHEMBL2236569', 'DTXSID00197484', 'CHEBI:228914', 'HY-N0518', 's9194', 'AKOS000277888', 'CCG-267560', 'AC-34493', 'MS-24465', 'CS-0009057', '(+)-Toddalolactone', 'Toddalolactone', 'Toddalolactone', '483-90-9']	308.125988	0.9764400000000002	positive	mcebio	pluskal_mce_1D2_M1_id
JLJAVUZBHSLLJL-GKHNXXNSSA-N	JLJAVUZBHSLLJL	COc1c(OC)cc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)cc1	COc1c(OC)cc([C@H]2O[C@@H](c3cc(OC)c(OC)cc3)[C@@H](C)[C@@H]2C)cc1	Veraguensin	['Veraguensin', '19950-55-1', '(+)-Veraguensin', 'Veraguensine', 'Veragensin', 'CHEBI:69669', 'C10892', '(2S,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane', 'AC1L9DW5', 'ZINC17836230', 'SureCN9425732', 'SCHEMBL9425732', 'CHEMBL4102990', 'DTXSID90332044', 'HY-N5023', '(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane', 'AKOS037514975', 'AC-34844', 'MS-26012', 'CS-0032090', 'G14631', 'Q27138010', 'Veraguensin', 'Veraguensin', '19950-55-1']	372.193674	2.8467400000000005	positive	mcebio	pluskal_mce_1D2_M2_id
UAEULQWANHYLGJ-UHFFFAOYSA-N	UAEULQWANHYLGJ	O=C(O)c1cc(Nc2c3C(=O)c4ccccc4-c4c3c(no4)c(N3CCCCCC3)c2)ccc1	O=C(O)c1cc(Nc2c3C(=O)c4ccccc4-c4c3c(no4)c(N3CCCCCC3)c2)ccc1	IPR-803	['IPR-803', '892243-35-5', 'CHEMBL2206359', '3-[[12-(Azepan-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid', '3-{[3-(1-AZEPANYL)-6-OXO-6H-ANTHRA[1,9-CD]ISOXAZOL-5-YL]AMINO}BENZOIC ACID', 'IPR803', 'SCHEMBL12499325', 'BDBM50401173', 'AKOS001777289', 'MS-28247', 'HY-111192', 'CS-0034598', 'G13848', '3-[3-(Hexahydro-1H-azepine-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazole-5-ylamino]benzoic acid', 'IPR-803', 'IPR-803', '892243-35-5']	453.168856	3.7470000000000026	missing	mcebio	pluskal_mce_1D2_M2_id
IHVRWFJGOIWMGC-NSCUHMNNSA-N	IHVRWFJGOIWMGC	COc1ccc(C=Cc2cc(O)cc(O)c2)cc1	COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1	33626-08-3	"['33626-08-3', '(E)-5-(4-Methoxystyryl)benzene-1,3-diol', ""4'-Methoxyresveratrol"", 'Desoxyrhapontigenin', ""RESVERATROL 4'-METHYL ETHER"", '4-Methoxyresveratrol', 'Deoxyrhapontigenin', ""4'-O-Methylresveratrol"", ""3,5-Dihydroxy-4'-methoxystilbene"", 'RU7RRY3RUW', 'CHEMBL291501', 'BML 233', '(E)-5-(4-Methoxystyryl)benzene-13-diol', 'DHMS cpd', '5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol', 'Desoxyrhaponigenin', '1,3-Benzenediol, 5-[(1E)-2-(4-methoxyphenyl)ethenyl]-', 'UNII-RU7RRY3RUW', '5-[2-(4-Methoxyphenyl)ethenyl]-1,3-benzenediol', 'Spectrum5_000570', 'BSPBio_003527', 'SCHEMBL563261', 'SCHEMBL563262', 'BML-233', 'CHEBI:108593', 'IHVRWFJGOIWMGC-NSCUHMNNSA-N', 'DTXSID101031720', ""3,5-dihydroxy-4''-methoxystilbene"", 'HY-N2485', 'BDBM50085541', 'CCG-38350', 'MFCD12407152', 's3939', '5-(4-methoxystyryl)benzene-1,3-diol', 'AKOS015915073', 'AC-7025', 'SDCCGMLS-0066773.P001', 'QTL1_000070', ""trans-3,5-dihydroxy-4'-methoxystilbene"", ""(E)-3,5-dihydroxy-4''-methoxystilbene"", ""13E-3,5-dihydroxy-4''-methoxystilbene"", 'NCGC00094628-01', 'NCGC00094628-02', ""3,5-dihydroxy-4'-methoxy-trans-stilbene"", 'DS-15252', ""trans-3,5-dihydroxy-4''-methoxystilbene"", 'CS-0022756', ""(E)-3,5-DIHYDROXY-4'-METHOXYSTILBENE"", ""3,5-STILBENEDIOL, 4'-METHOXY-, (E)-"", 'A821880', 'SR-05000002490', '(E)-5-(4-Methoxystyryl)benzene-1 pound not3-diol', '1,3-Benzenediol, 5-[2-(4-methoxyphenyl)ethenyl]-', '5-[2-(4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol', 'SR-05000002490-1', '5-[(E)-2-(4-methoxyphenyl)vinyl]benzene-1,3-diol', 'BRD-K02671211-001-02-2', 'BRD-K02671211-001-03-0', 'E 5-[2-(4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol', 'Q17299987', '5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol', '5-[2-((E)-4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol', '1,3-Benzenediol, 5-[(E)-2-(4-methoxyphenyl)ethenyl]-', '5-((1E)-2-(4-METHOXYPHENYL)ETHENYL)-1,3-BENZENEDIOL', '1,3-BENZENEDIOL, 5-(2-(4-METHOXYPHENYL)ETHENYL)-, (E)-', '5-[2-(4-methoxyphenyl)vinyl]benzene-1,3-diol;(E)-5-(4-Methoxystyryl)benzene-1,3-diol', ""4'-Methoxystilbene-3,5-diol"", '33626-08-3', ""4'-Methoxyresveratrol"", '33626-08-3']"	242.094294	1.78015	missing	mcebio	pluskal_mce_1D2_M2_id
VUXZATVQMFSUCM-UHFFFAOYSA-N	VUXZATVQMFSUCM	Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1	Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1	FB23	['FB23', '2243736-35-6', '2-((2,6-Dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)benzoic acid', '2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid', 'CHEMBL4572939', 'SCHEMBL23261118', 'BDBM589235', 'FB23?', 'GLXC-25979', 'BCP33227', 'EX-A3402', 'FB-23;FB 23', 'US11555009, Compound 15', 'US11555009, Compound 29', 's6291', 'AKOS040759557', 'AC-36734', 'MS-26128', 'HY-137187', 'CS-0136974', 'G17189', 'A936869', '2-[[2,6-Dichloro-4-(3,5-dimethyl-4-isoxazolyl)phenyl]amino]benzoic acid', '2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoic acid', '2-{[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino}benzoic acid', '8S3', 'FB23', 'FB23', '2243736-35-6']	376.038148	4.401670000000003	negative	mcebio	pluskal_mce_1D2_M2_id
XVOKUMIPKHGGTN-UHFFFAOYSA-N	XVOKUMIPKHGGTN	CCc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1	CCc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1	IMAZETHAPYR	['IMAZETHAPYR', '81335-77-5', 'Pursuit', 'Pivot', '5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid', '5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid', 'DTXSID3024287', 'CHEBI:82022', '72T2IN94I4', 'Imazethapyr 10 microg/mL in Acetonitrile', 'DTXCID004287', '3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-', 'CAS-81335-77-5', 'Imazethapyr [ANSI:BSI:ISO]', 'HSDB 6678', 'EPA Pesticide Chemical Code 128922', 'UNII-72T2IN94I4', 'CL 263499', 'AC 263,499', '3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-', 'FABIAN', 'IMAZETHAPYR [MI]', 'IMAZETHAPYR [ISO]', 'IMAZETHAPYR [HSDB]', '(RS)-5-Ethyl-2(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid', 'SCHEMBL18516', '(+-)-2-(4,5-Dihydro-4-methyl-4(1-methylethyl)-5-oxo-1H-imidazol-2yl)-5-ethyl-3-pyridinecarboxylic acid', '2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid', 'CHEMBL1903400', 'IMAZETHAPYR, (+/-)-', 'Tox21_201339', 'Tox21_301012', 'MFCD00274561', 'AKOS004910000', '5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid', 'NCGC00168319-01', 'NCGC00168319-02', 'NCGC00254914-01', 'NCGC00258891-01', '3-pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1- methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-', '3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-, (+-)-', 'LS-10985', 'AC-263499', 'CL-263499', 'DB-056514', 'HY-133188', 'CS-0113200', 'NS00015281', 'C18865', 'F82542', 'Imazethapyr, PESTANAL(R), analytical standard', 'A840101', 'Q22808273', '5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid', '2-(5-isopropyl-5-methyl-4-oxoimidazolin-2-yl)-5-ethylpyridine-3-carboxylic acid', '5-ETHYL-2(4-ISOPROPYL-4-METHYL-5-OXO-2-IMIDAZOLIN-2- YL)NICOTINIC ACID, (RS)-', '5-ETHYL-2-(4-ISOPROPYL-4-METHYL-5-OXO-2-IMIDAZOLIN-2-YL) NICOTINIC ACID', '5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-3-pyridinecarboxylic acid', '2-(4,5-DIHYDRO-4-METHYL-4(1-METHYLETHYL)-5-OXO-1H- IMIDAZOL-2YL)-5-ETHYL-3-PYRIDINECARBOXYLIC ACID, (+/-)-', '2-(4,5-DIHYDRO-4-METHYL-4-(1-METHYLETHYL)-5-OXO-1H-IMIDAZOL- 2-YL)-5-ETHYL-3-PYRIDINECARBOXYLIC ACID', '3-PYRIDINECARBOXYLIC ACID, 2-(4,5-DIHYDRO-4-METHYL-4-(1- METHYLETHYL)-5-OXO-1H-IMIDAZOL-2-YL)-5-ETHYL-, (+/-)-', '5-ETHYL-2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)NICOTINIC ACID, (+/-)-', '5-ethyl-2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid', '5-ethyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid', 'ALBB-030663', 'FT-0630888', 'IMAZETHAPYR', 'Imazethapyr', '81335-77-5']	289.142641	1.46917	both	mcebio	pluskal_mce_1D2_M2_id
SNPLKNRPJHDVJA-ZETCQYMHSA-N	SNPLKNRPJHDVJA	CC(C)(CO)C(O)C(=O)NCCCO	CC(C)(CO)[C@@H](O)C(=O)NCCCO	Dexpanthenol	['Dexpanthenol', 'D-Panthenol', '81-13-0', 'Pantothenol', 'D-Pantothenyl alcohol', 'Bepanthen', 'Ilopan', 'Bepanthene', 'Bepantol', 'Pantol', '(+)-Panthenol', 'Provitamin B', 'Panthoderm', 'Thenalton', 'Motilyn', 'Panadon', 'Zentinic', 'd-Pantothenol', 'Pantothenyl alcohol', 'Cozyme', 'D-P-A Injection', 'D(+)-Panthenol', 'Pantenyl', 'Synapan', 'Urupan', 'Intrapan', 'D(+)-Pantothenyl alcohol', 'D-Panthenol 50', 'Provitamin B5', 'Dexpantenol', 'Pantothenylol', 'd panthenol', '(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide', '(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide', 'Dexpanthenolum', 'Penthenol', 'Varitan', 'Alcopan-250', 'Dextro pantothenyl alcohol', 'Propanolamine, N-pantoyl-', 'N-Pantoyl-propanolamine', 'Sinecort', 'Pantothenol, D-', 'Panthenol (D)', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (2R)-', 'Panthenol, (+)-', 'N-Pantoyl-3-propanolamine', 'D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'UNII-1O6C93RI7Z', 'Panthenol (JAN)', 'Prestwick_529', 'Dexpanthenol (1.20 g/mL)', 'NSC 302962', 'Ilopan (TN)', 'CORNERGEL', 'D-(+)-Panthenol', 'DOLOBENE', '1O6C93RI7Z', 'CCRIS 3947', 'HSDB 296', 'DTXSID3022906', 'CHEBI:27373', 'PANTHENOL 50W', 'EINECS 201-327-3', 'PANTHENOL, (R)-', 'Dexpantenol [INN-Spanish]', 'ALCOPAN 250', 'D-(+)-Pantothenyl alcohol', 'Dexpanthenolum [INN-Latin]', 'BAY 81-2996', 'BRN 1724947', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (R)-', 'Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, D-(+)-', 'DTXCID402906', '2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide, (R)-', 'EC 201-327-3', '2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide, D-(+)-', '4-04-00-01652 (Beilstein Handbook Reference)', 'Dexpanthenol [USAN:USP:INN:BAN]', 'MFCD00065006', 'NSC302962', 'NSC-302962', 'component of Pantho-F', 'NCGC00142622-03', 'PANTHENOL [JAN]', 'd(+)-2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutyramide', '(R)-2,4-Dihydroxy-N-(3-hydroxy-propyl)-3,3-dimethylbutanamide', 'Dexpantenol (INN-Spanish)', 'Dexpanthenolum (INN-Latin)', 'DEXPANTHENOL (MART.)', 'DEXPANTHENOL [MART.]', 'DEXPANTHENOL (USP-RS)', 'DEXPANTHENOL [USP-RS]', '(R)-2,4-Dihydroxy-3,3-dimethylbutyric 3-hydroxypropylamide', 'DEXPANTHENOL (EP MONOGRAPH)', 'DEXPANTHENOL [EP MONOGRAPH]', '(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'Dexpanthenol (USAN:USP:INN:BAN)', 'DEXPANTHENOL (USP MONOGRAPH)', 'DEXPANTHENOL [USP MONOGRAPH]', 'pantothenylol alcohol', 'component of Zentinic', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (theta)-', 'DL-Pantothenyl alcohol', '(+-)-Pantothenyl alcohol', 'DEXPANTHENOL [USAN]', 'dexpantenolo', 'Dexpanthenol;', 'Fancol DL', 'CAS-81-13-0', 'NCGC00186658-01', 'Dexpanthenol (USP)', 'BABYSONS', 'Panthenol, (+ )-', 'D-Panthenol 10 microg/mL in Acetonitrile', 'Prestwick0_000022', 'Prestwick1_000022', 'Prestwick2_000022', 'Prestwick3_000022', 'Dexpanthenol (USP/INN)', 'DEXPANTHENOL [MI]', 'compnent of ilopan-Choline', 'DEXPANTHENOL [FCC]', 'DEXPANTHENOL [INN]', 'bmse000445', 'DEXPANTHENOL [HSDB]', 'D-PANTHENOL [VANDF]', 'DEXPANTHENOL [VANDF]', 'SCHEMBL15861', 'BSPBio_000083', 'DEXPANTHENOL [WHO-DD]', 'SPBio_002004', '(R)-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'BPBio1_000093', 'CHEMBL1200979', 'SCHEMBL20553090', 'A11HA30', 'D03AX03', 'S01XA12', 'DEXPANTHENOL [ORANGE BOOK]', 'HMS1568E05', 'HMS2094E09', 'HMS2095E05', 'HMS3712E05', 'YOZUM WELL BEING HAIR COLOR', '(+)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'HY-B1391', 'D-Panthenol, >=98.0% (NT)', 'Tox21_111563', 'LMFA08020198', 's4695', 'AKOS015841507', 'AKOS015901947', 'D(+)-alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide', 'Tox21_111563_1', 'CCG-213429', 'CS-8175', 'DB09357', 'alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide, D-(+)-', 'NCGC00142622-01', 'NCGC00142622-04', 'AS-14732', 'Dexpanthenol, tested according to Ph.Eur.', 'SBI-0206936.P001', 'D-Panthenol, Vetec(TM) reagent grade, 98%', 'NS00076665', 'P0692', 'C05944', 'D00193', 'D70909', 'EN300-7414583', 'Q-201048', 'Q47495755', 'A6CF1A81-5B98-4C28-A379-EA28FA9DD210', '(R)-3-(2,4-Dihydroxy-3,3-dimethylbutyramido)-1-propanol', '2,4-Dihydroxy-N-(3-hydroxy-propyl)-3,3-dimethylbutanamide', 'Dexpanthenol, European Pharmacopoeia (EP) Reference Standard', '(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide', '(R)-()-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', '(R)-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide', '(R)-2,4-dihydroxy-3,3-dimethyl-N-(3-hydroxypropyl)-butanamide', '(R)-2,4-Dihydroxy-N-(3-hydroxy-propyl)-3,3-dimethyl-butyramide', 'D-(+)-2,4-Dihydroxy-3,3-dimethyl-N-(3-hydroxypropyl)butyramide', 'd-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl butyramide', 'D-Panthenol, >=98% (perchloric acid titration), >=98% (TLC)', 'Dexpanthenol, United States Pharmacopeia (USP) Reference Standard', '(D)-(+)-2, 4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'D(+)-.ALPHA.,.GAMMA.-DIHYDROXY-N-(3-HYDROXYPROPYL)-.BETA.,.BETA.-DIMETHYLBUTYRAMIDE', 'Dexpanthenol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pro-itamin B5', 'Panthenolum', 'Pantenol', 'Pantenolo', 'Alcool DL-pantotenilico', 'D-Panthenol USP/BP/IP', 'Dexpanthenol - USP/FCC Kosher', 'Calcium D-Pantothenate USP/BP/EP/IP', '1113-70-8', 'Dexpanthenol', 'D-Panthenol', '81-13-0']	205.131408	-1.1355999999999995	both	mcebio	pluskal_mce_1D2_M2_id
SSFVOEAXHZGTRJ-KRWDZBQOSA-N	SSFVOEAXHZGTRJ	CC(O)(COc1cc(F)c(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	C[C@](O)(COc1cc(F)c(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	S-23	['S-23', '1010396-29-8', '(S)-3-(4-chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide', '(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide', 'CCTH-methylpropionamide', 'CHEMBL512283', 'XDK89456WM', '(+)-S-23', '(2S)-3-(4-Chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide', 'Propanamide, 3-(4-chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methyl-, (2S)-', 'S 23', '3b5r', 'C-31', 'UNII-XDK89456WM', 'SCHEMBL2816700', 'BDBM26261', 'EX-A4383', 'AKOS040744699', 'DB07419', 'SB19042', '1ST14533', 'MS-27268', 'HY-112257', 'CS-0044398', 'NS00072351', 'CAS#1010396-29-8', 'H12043', 'A937568', 'Q7387038', '(S)-3-(4-Chloro-3-fluorophenoxy)-N-(4-cyano-3-trifluoromethylphenyl)-2-hydroxy-2-methylpropionamide, analytical standard', '3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl) phenyl]-2-hydroxy-2-methylpropanamide', 'B5R', 's23', 'DTXSID701045802', 'S-23', 'S-23', '1010396-29-8']	416.055083	3.185640000000001	negative	mcebio	pluskal_mce_1D2_M2_id
WMBWREPUVVBILR-WIYYLYMNSA-N	WMBWREPUVVBILR	O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	(-)-Epigallocatechin gallate	"['(-)-Epigallocatechin gallate', 'EGCG', '989-51-5', 'Epigallocatechin gallate', 'Epigallocatechin 3-gallate', 'Tea catechin', 'Epigallocatechin-3-gallate', 'Teavigo', 'Epigallocatechin-3-monogallate', '(-)-Epigallocatechin-3-o-gallate', '(-)-epigallocatechin 3-gallate', 'PF-EGCg 90', '(-)-Epigallocatechol gallate', 'NVP-XAA 723', 'CCRIS 3729', '(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate', 'Catechin deriv.', 'UNII-BQM438CTEL', 'BQM438CTEL', 'epigallocatechin-3-O-gallate', 'CHEBI:4806', 'Epigallocatechingallate', 'Epigallocatechin-gallate', 'Epigallocatechol, 3-gallate, (-)-', '(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate', 'CHEMBL297453', '[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate', 'DTXSID1029889', '[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate', 'Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester', 'EGCG cpd', '(-)-Epigallocatechin Gallate (Standard)', '(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate', 'Gallic acid, 3-ester with epigallocatechol, (-)-', 'DTXCID80567', ""(-)-cis-3,3',4',5,5',7-Hexahydroxy-flavane-3-gallate"", 'epigallo-catechin gallate', '(-)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate', 'Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)-', 'CAS-989-51-5', 'SMR000449288', 'SR-01000759328', '(-)-EPIGALLOCATECHIN-3-O-GALLATE (USP-RS)', '(-)-EPIGALLOCATECHIN-3-O-GALLATE [USP-RS]', 'L-Epigallocatechin gallate', 'Epigallocate', 'Sunphenon', 'EPIGALOCATECHIN GALLATE', '(-)-EGCG', 'Epigallocic acid', 'Teatannin II', '2kdh', '3oob', '4awm', '(-)-epigallocatechin 3-O-gallate', 'KDH', 'Epigallocatcchin Gallate', 'Epigallocatechol Gallate', 'Spectrum_000316', 'SpecPlus_000277', 'Spectrum2_000168', 'Spectrum3_000244', 'Spectrum4_001541', 'Spectrum5_000102', 'Galloyl-L-epigallocatechol', 'EGCG [WHO-DD]', 'EGCG [MI]', '3-O-Galloylepigallocatechin', '(-)-Epigallocatechin gallat', '(-)-Epigallocatehin gallate', 'SCHEMBL35258', 'BSPBio_001628', 'epigallocatechin-gallate-(-)', 'KBioGR_002002', 'KBioSS_000796', 'SPECTRUM210239', 'cid_65064', 'MLS000758300', 'MLS001424000', 'DivK1c_006373', 'SPBio_000035', 'Epigallocatechin monogallate, B', 'GTPL7002', 'MEGxp0_001166', '(-)-Epigallocatechin-3-gallate', 'ACon1_001054', 'KBio1_001317', 'KBio2_000796', 'KBio2_003364', 'KBio2_005932', 'KBio3_001128', 'HMS2051K21', 'HMS3649E08', '3-O-Galloyl-(-)-epigallocatechin', 'EPIGALLOCATECHIN 3-O-GALLATE', 'Tox21_201468', 'Tox21_303457', 'BDBM50070942', 'CCG-38378', 'FR-109', 'HY-13653R', 'LMPK12030005', 'MFCD00075940', 's2250', 'AKOS015918182', 'CS-1258', 'DB12116', 'DS-9030', 'EPIGALLOCATECHIN GALLATE [INCI]', 'NC00078', 'SDCCGMLS-0066550.P001', '(-)-Epigallocatechin gallate, >=95%', '(-)-Epigallocatechin-3-gallate; EGCG', 'NCGC00164319-01', 'NCGC00164319-02', 'NCGC00164319-03', 'NCGC00164319-04', 'NCGC00164319-06', 'NCGC00257243-01', 'NCGC00259019-01', '(-)-Epigallocatechin gallate (85% (-)-epigallocatechin gallate, 10% (-)-epigallocatechin, 5% (-)- epicatechin gallate)', '1ST40118', 'AC-34075', 'BP-30205', 'HY-13653', 'CS-0694875', 'E0694', 'NS00015163', 'SW197458-3', 'C09731', 'M01719', '(-)-Epigallocatechin gallate, >=97.0% (HPLC)', '(-)-Epigallocatechin gallate, analytical standard', 'A845931', 'Q393339', 'SR-01000946601', 'Q-100914', 'SR-01000759328-5', 'SR-01000759328-6', 'SR-01000946601-1', 'Epigallocatechin-3-gallate 1000 microg/mL in Acetonitrile', '(-)-Epigallocatechin gallate, >=80% (HPLC), from green tea', 'Epigallocatechin gallate, primary pharmaceutical reference standard', '((2R,3R)-2-(3,4,5-trihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl) 3,4,5-trihydroxybenzoate', '(-)-Epigallocatechin-3-O-gallate, United States Pharmacopeia (USP) Reference Standard', '(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl3,4,5-trihydroxybenzoate', '[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2,3,4-trihydroxybenzoate', 'Epigallocatechin gallate, Pharmaceutical Secondary Standard; Certified Reference Material', '(-)-cis-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1(2H)-benzopyran-3-yl Gallate', '(-)-EPIGALLOCATECHIN GALLATE (85% (-)-EPIGALLOCATECHIN GALLATE, 10% (-)-EPIGALLOCATECHIN, 5% (-)-EPICATECHIN GALLATE)', '(-)-EPIGALLOCATECHIN-3-O-GALLATE (EGCG) (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)', '(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoate', '(2R-cis)-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl 3,4,5-Trihydroxybenzoate', '[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]3,4,5-trihydroxybenzoate', '2041570-28-7', '3,4,5-Trihydroxybenzoic acid (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester', '3,4-Dihydro-5,7-dihydroxy-2R-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3R-yl-3,4,5-trihydroxybenzoate', 'Benzoic acid, 3,4,5-trihydroxy-,(2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester', 'EGCG; Epigallocatechol Gallate', '(-)-Epigallocatechin gallate', '(-)-Epigallocatechin Gallate', '989-51-5']"	458.084911	-2.09262	negative	mcebio	pluskal_mce_1D2_M2_id
AYAZRBWYYBZITR-MJCVNZGZSA-N	AYAZRBWYYBZITR	CCC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCN=C(N)N)C(N)=O)C(C)C	CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C	GLP-1(28-36)amide	['GLP-1(28-36)amide', '1225021-13-5', '(2S)-6-amino-N-[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide', 'HY-P3101', 'AKOS040756102', 'MS-31949', 'CS-0145244', 'GLP-1(28-36)amide', 'GLP-1(28-36)amide', '1225021-13-5']	1087.665469	-1.3116400000000126	missing	mcebio	pluskal_mce_1D2_M2_id
NEZONWMXZKDMKF-JTQLQIEISA-N	NEZONWMXZKDMKF	CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	Alkannin	['Alkannin', '517-88-4', 'Alkanna Red', 'Anchusin', 'Anchusa acid', 'Alkannin (VAN)', 'Anchusin (VAN)', '(-)-Alkannin', 'shikonin', 'Alkanna red (VAN)', 'Anchusa acid (VAN)', '23444-65-7', 'CHEBI:2578', '(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-naphthoquinone', 'CHEMBL4127840', '(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione', '075CRZ9995', 'E103', 'C.I. Natural Red 20 (VAN)', 'Cerven prirodni 20', '5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione', 'Cerven prirodni 20 [Czech]', 'Anchusaic acid', 'NSC-94524', 'UNII-075CRZ9995', 'Arnebin IV', 'EINECS 208-245-7', 'NSC 94524', 'NSC 407295', 'C.I. 75530 (VAN)', 'BRN 3213296', 'ALKANNIN [MI]', '(-)-(1-Hydroxy-3-isohexenyl)naphthazarine', 'SCHEMBL33968', 'Alkannin, analytical standard', '3-08-00-04089 (Beilstein Handbook Reference)', 'CHEMBL28457', 'DTXSID201029621', 'BDBM50271717', 'BDBM50597697', '(-)-5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone', '(-)-5,8-Dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthalenedione', '(-)-5,8-Dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone', '5,8-Dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthalenedione, (S)-', 'AKOS025401887', '1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-', '1,4-Naphthalenedione, 5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, (-)-', '1,4-Naphthalenedione, 5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-', '1,4-NAPHTHOQUINONE, 5,8-DIHYDROXY-6-(1-HYDROXY-4-METHYL-3-PENTENYL)-, (-)-', 'AC-26870', '1ST165849', 'HY-119874', 'CS-0078216', 'NS00080494', 'Q418237', '(S)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione', '5,8-DIHYDROXY-2-((1S)-1-HYDROXY-4-METHYLPENT-3-EN-1-YL)NAPHTHALENE-1,4-DIONE', '5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione', '5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione', 'ALKANNIN(RG)', 'MFCD00189414', '5,8-Dihydroxy-6-[(S)-1-hydroxy-4-methyl-3-pentenyl]-1,4-naphthalenedione', 'Alkannin', '(-)-Alkannin', '517-88-4']	288.099774	1.0861599999999998	missing	mcebio	pluskal_mce_1D2_M2_id
KMKBEESNZAPKMP-UHFFFAOYSA-N	KMKBEESNZAPKMP	Cc1c(OCc2cc(-c3ccc(C(=O)O)cc3)ccc2)cc2CC(C3CCCC3)C(=O)c2c1C	Cc1c(OCc2cc(-c3ccc(C(=O)O)cc3)ccc2)cc2CC(C3CCCC3)C(=O)c2c1C	Biphenylindanone A	"['Biphenylindanone A', '866823-73-6', 'BINA', 'Biphenyl-indanone A', 'MRLSD 230', ""3'-[[(2-Cyclopentyl-2,3-dihydro-6,7-dimethyl-1-oxo-1H-inden-5-yl)oxy]methyl]-[1,1'-biphenyl]-4-carboxylic acid"", 'BINA;', 'CHEMBL593013', '4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic Acid', ""3'-(((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)methyl)-[1,1'-biphenyl]-4-carboxylic acid"", ""3'-{[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl}-[1,1'-biphenyl]-4-carboxylic acid"", 'LS-193,571', 'GTPL3954', 'SCHEMBL2456715', 'DTXSID90432098', 'CHEBI:183905', 'C30H30O4', 'BDBM50335255', 'HB0133', 'AKOS015951069', 'NCGC00370788-02', 'AC-26845', 'HY-15442', 'MS-28279', 'DB-365795', 'LS 193571', 'CS-0006671', 'Biphenyl-indanone A, >=98% (HPLC), powder', 'E98927', 'EN300-1212512', 'J-510368', 'Q4915436', ""3''-((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yloxy)methyl)-biphenyl-4-carboxylic acid"", ""3''-((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yloxy)methyl)biphenyl-4-carboxylic acid"", ""3'-((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yloxy)methyl)biphenyl-4-carboxylic acid"", ""3'-[[(2-Cyclopentyl-2,3-dihydro-6,7- dimethyl-1-oxo-1H-inden-5-yl)oxy]methyl]-[1,1'-biphenyl]-4-carboxylic acid"", ""3'-[[(2-Cyclopentyl-2,3-dihydro-6,7-dimethyl-1-oxo-1H-inden-5-yl)oxy]methyl]-[1,1'-biph enyl]-4-carboxylic acid"", ""3'-[[(2-Cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl]biphenyl-4-carboxylic acid"", '3a?[[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl]biphenyl-4-carboxylic acid', 'Biphenylindanone A', 'Biphenylindanone A', '866823-73-6']"	454.214409	5.622150000000006	negative	mcebio	pluskal_mce_1D2_M3_id
KKHPNPMTPORSQE-UHFFFAOYSA-N	KKHPNPMTPORSQE	CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1	CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1	Chlorphenoxamine	['Chlorphenoxamine', '77-38-3', 'Contristamine', '2-(1-(4-Chlorophenyl)-1-phenylethoxy)-N,N-dimethylethanamine', '2-[1-(4-Chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine', '2-(1-(p-Chlorophenyl)-1-phenylethoxy)-N,N-dimethylethylamine', '3UVD77BP8R', 'p-Chlor-.alpha.-methyl-diphenhydramin', '{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}dimethylamine', 'Chlorphenoxamine (INN)', 'Ethanamine, 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethyl-', 'CHLORPHENOXAMINE [INN]', 'Clorfenossamina', 'Clorfenoxamina', 'Clorfenossamina [DCIT]', 'Ethylamine, 2-[1-(p-chlorophenyl)-1-phenylethoxy]-N,N-dimethyl-', 'Chlorphenoxaminum', '2-(1-(4-Chlorophenyl)-1-phenylethoxy)-N,N-dimethylethan-1-amine', 'Ethanamine, 2-(1-(4-chlorophenyl)-1-phenylethoxy)-N,N-dimethyl-', 'ETHYLAMINE, 2-(1-(p-CHLOROPHENYL)-1-PHENYLETHOXY)-N,N-DIMETHYL-', 'Chlorphenoxamine [INN:BAN]', 'Clorfenoxamina [INN-Spanish]', 'Chlorphenoxaminum [INN-Latin]', 'UNII-3UVD77BP8R', 'BRN 2057618', 'p-Chlor-alpha-methyl-diphenhydramin [German]', 'p-Chlor-alpha-methyl-diphenhydramin', 'beta-Dimethylamino-aethyl-(p-chlor-alpha-methylbenzhydryl)-aether [German]', 'EC 616-456-4', 'SCHEMBL29208', 'CHLORPHENOXAMINE [MI]', '4-06-00-04717 (Beilstein Handbook Reference)', 'CHEMBL2110774', 'DTXSID5022805', 'CHLORPHENOXAMINE [WHO-DD]', 'CHEBI:135288', 'KKHPNPMTPORSQE-UHFFFAOYSA-N', 'BDBM429534', 'beta-Dimethylamino-aethyl-(p-chlor-alpha-methylbenzhydryl)-aether', 'HY-B1607', 'MFCD00866588', 'AKOS015894659', 'CS-5310', 'DB09007', 'med.21724, Compound Chlorphenoxamine', 'NCGC00484055-01', 'AS-76607', 'FT-0682434', 'NS00008539', 'C76477', 'D07198', 'A865273', 'SR-01000944418', 'Q5103225', 'SR-01000944418-1', '(S)-2-(1-(4-chlorophenyl)-1-phenylethoxy)-N,N-dimethylethanamine', '2-[1-(4-chlorophenyl)-1-phenyl-ethoxy]-N,N-dimethyl-ethanamine', '2-{[1-(4-chlorophenyl)-1-phenylethyl]oxy}-N,N-dimethylethanamine', '.beta.-Dimethylamino-aethyl-(p-chlor-.alpha.-methylbenzhydryl)-aether', 'ETHENAMINE, 2-(1-(4-CHLOROPHENYL)-1-PHENYLETHOXY)-N,N-DIMETHYL-', '2-((P-CHLORO-.ALPHA.-METHYL-.ALPHA.-PHENYLBENZYL)OXY)-N,N-DIMETHYLETHYLAMINE', '[1-(p-Chlorophenyl)-1-phenylethyl] (b-dimethylaminoethyl) ether', 'Chlorphenoxamine', 'Chlorphenoxamine', '77-38-3']	303.138992	4.072280000000003	positive	mcebio	pluskal_mce_1D2_M3_id
YDMBNDUHUNWWRP-VJBWXMMDSA-N	YDMBNDUHUNWWRP	NC(N)=NCCCC(NC(=O)C1CCCCN1C(=O)C(N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	H-D-Phe-pip-arg-pna	['H-D-Phe-pip-arg-pna', '64815-81-2', 'Chromogenic substrate S-2238', 'S-2238', 'S 2238', 'D-Phenylalanyl-L-2-piperidinecarbonyl-N-(4-nitro phenyl)-L-argininamide', '(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide', 'D-Phe-Pip-Arg-PNA', 'H-Phe-pip-arg-pna', 'H-Phe-pip-arg-p-nitroanilide', 'H-D-Phenylalanyl-pip-arg-p-nitroanilide', 'H-D-Phenylalanyl-L-pipecolyl-arginine-nitroanilide', 'BDBM12678', 'DTXSID50983410', 'YDMBNDUHUNWWRP-VJBWXMMDSA-N', 'BDBM233013', '(S)-1-(D-Phenylalanyl)-N-((S)-5-guanidino-1-((4-nitrophenyl)amino)-1-oxopentan-2-yl)piperidine-2-carboxamide', 'AKOS040753879', 'HY-123275', 'CS-0082307', 'H-D-phenylalanyl-L-pipecolyl-L-arginine-p-nitroaniline dihydrochloride', 'D-Phenylalanyl-(2S)-2-piperidinecarbonyl-N-(4-nitrophenyl)-L-argininamide Dihydrochloride', 'N-(4-nitrophenyl)-N2-{[(2S)-1-D-phenylalanylpiperidin-2-yl]carbonyl}-L-argininamide', '(2S)-2-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-2-yl]formamido}-5-carbamimidamido-N-(4-nitrophenyl)pentanamide', 'N-[5-Carbamimidamido-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-phenylalanylpiperidine-2-carboximidic acid', '115388-96-0', 'H-D-Phe-Pip-Arg-pNA (acetate)', 'H-D-Phe-Pip-Arg-pNA acetate', 'HY-123275B', 'MS-30714', 'CS-0136435', 'S-2238 (acetate)', 'H-D-Phe-pip-arg-pna', 'H-D-Phe-Pip-Arg-pNA (acetate)', '115388-96-0']	552.280866	0.2068700000000063	both	mcebio	pluskal_mce_1D2_M3_id
YBHILYKTIRIUTE-UHFFFAOYSA-N	YBHILYKTIRIUTE	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	berberine	['berberine', '2086-83-1', 'Umbellatine', 'Berberin', 'Berbericine', 'Majarine', 'Thalsine', 'Umbellatin', 'Berberone', '0I8Y3P32UF', 'CHEBI:16118', 'EINECS 218-229-1', 'BRN 3570374', 'UNII-0I8Y3P32UF', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'DTXSID9043857', '9,10-Dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetrahydroberbinium', 'Berberal', '9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', '16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene', 'BERBERINE (MART.)', 'BERBERINE [MART.]', 'BERBINIUM, 7,8,13,13a-TETRAHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-', 'inverted exclamation markY97%', 'Berberine hydrogen sulfate', 'CHEMBL12089', '5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', '9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium', '5,6-DIHYDRO-9,10-DIMETHOXY-1,3-BENZODIOXOLO(5,6-A)BENZO(G)QUINOLIZINIUM', '5,6-DIHYDRO-9,10-DIMETHOXYBENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZINIUM', '9,10-DIMETHOXY-5,6-DIHYDRO(1,3)DIOXOLO(4,5-G)ISOQUINO(3,2-A)ISOQUINOLIN-7-IUM', 'GNF-PF-4545', 'BER', 'NSC646666', 'NCGC00016526-02', 'NCGC00016526-07', 'CAS-633-65-8', 'Berbinium', 'berberine dimer', 'Coptis rhizome', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenebis(oxy))berbinium', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium', 'C20H18NO4', 'Umbellatine (6CI)', 'Spectrum_001110', 'ST055798', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, chloride', 'BERBERINE [MI]', 'Prestwick0_000586', 'Prestwick1_000586', 'Prestwick2_000586', 'Prestwick3_000586', 'Spectrum2_000894', 'Spectrum3_000618', 'Spectrum4_000785', 'Spectrum5_001458', 'BERBERINE [VANDF]', 'UPCMLD-DP032', 'NCIMech_000354', 'BERBERINE [WHO-DD]', 'SCHEMBL25632', 'BSPBio_000432', 'BSPBio_002156', 'KBioGR_001230', 'KBioSS_001590', 'cid_12456', 'DivK1c_000265', 'SPBio_000708', 'SPBio_002651', 'BPBio1_000476', 'CHEMBL295124', 'MEGxp0_001923', 'DTXCID7023857', 'UPCMLD-DP032:001', 'ACon1_001957', 'BCBcMAP01_000112', 'GTPL11353', 'KBio1_000265', 'KBio2_001590', 'KBio2_004158', 'KBio2_006726', 'KBio3_001656', 'NINDS_000265', 'YBHILYKTIRIUTE-UHFFFAOYSA-N', '34MD1011DM', 'HMS3561D13', 'HY-N0716', 'AC-117', 'BDBM50203126', 'CCG-35898', 'MFCD01175817', 's9046', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)berbinium', 'AKOS002141363', 'DB04115', 'SDCCGMLS-0066718.P001', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', 'IDI1_000265', 'SMP1_000298', 'NCGC00016526-01', 'NCGC00016526-03', 'NCGC00016526-04', 'NCGC00016526-05', 'NCGC00016526-06', 'NCGC00016526-08', 'NCGC00016526-11', 'NCGC00016526-13', 'NCGC00091896-03', 'NCI60_001050', 'NCI60_001224', 'NCI60_004319', 'SY232626', 'SBI-0051613.P002', 'BERBERINE (CONSTITUENT OF GOLDENSEAL)', 'CS-0009734', 'FT-0603587', 'NS00009669', 'C00757', 'A904183', 'Q176525', 'BERBERINE (CONSTITUENT OF GOLDENSEAL) [DSC]', 'Q-200701', 'Q-200702', 'SR-01000711827-5', 'BRD-K14796088-003-06-0', 'BRD-K14796088-003-17-7', 'Benzylpenicillin benzathine, Antibiotic for Culture Media Use Only', '5,6-dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-', '3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrido[2,1-a]isoquinolin-5-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium', '9,10-Dimethoxy-5,6-dihydro-7lambda~5~-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy- (9CI)', '16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium chloride', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium; chloride', 'InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+', 'Berbamine sulphate acid', 'BBL029198', 'STK870320', 'DB-050153', '3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-{2-[(4-methylphenyl)sulfonyl]ethyl}-1,2,4-oxadiazole', '68030-18-2', 'Berberine (chloride hydrate)', 'Berberine chloride hydrate', '141433-60-5', '9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride hydrate', 'Natural Yellow 18 chloride hydrate', 'Natural Yellow 18', '16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;hydrate', 'Berberinium chloride hydrate', 'Kyoberin (TN)', 'starbld0019672', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride, monohydrate', 'SCHEMBL1373393', 'DTXSID20987465', 'BCP28194', 'Berberine chloride hydrate (JP17)', 'MFCD00149997', 'AKOS015895426', 'AC-4573', 'CS-3213', 'FS-4088', 'HY-17577', 'DB-042565', 'FT-0631162', 'Berberine chloride hydrate, 97%, water <17%', 'D01250', 'D78345', 'A885677', '9,10-Dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride--water (1/1/1)', 'Natural Yellow 18 (chloride hydrate)', 'berberine', 'Berberine (chloride hydrate)', '68030-18-2']	336.123034	0.38351	positive	mcebio	pluskal_mce_1D2_M3_id
BYPFEZZEUUWMEJ-UHFFFAOYSA-N	BYPFEZZEUUWMEJ	CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	pentoxifylline	['pentoxifylline', 'Trental', '6493-05-6', 'Oxpentifylline', 'Pentoxifyllin', 'Pentoxyphylline', 'Torental', 'Pentoxiphyllium', 'Vazofirin', 'Dimethyloxohexylxanthine', '3,7-Dimethyl-1-(5-oxohexyl)xanthine', 'Pentoxiphyllin', 'Pentoxiphylline', 'Pentoxyfylline', '1-(5-Oxohexyl)theobromine', 'Rentylin', '3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione', 'BL 191', 'BL-191', '1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)-', 'Oxypentifylline', 'Pentoxifilina', 'Pentoxifyllinum', 'Pentoxyfilline', 'Pentoxyphyllin', '3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione', '3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione', '1-(5-Oxohexyl)-3,7-dimethylxanthine', 'SD6QCT3TSU', 'Theobromine, 1-(5-oxohexyl)-', 'NSC637086', 'Pentoxifilina [INN-Spanish]', 'Pentoxifyllinum [INN-Latin]', '3,7-Dimethyl-1-(5-oxohexyl)xantine', 'NSC 637086', 'NSC-637086', 'NSC-758481', '3,7-Dimethyl-1-(5-oxohexyl) xantine', '3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione', 'CCRIS 6832', 'DTXSID7023437', 'C04AD03', '3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione', 'UNII-SD6QCT3TSU', 'EHT 0202', 'EINECS 229-374-5', 'MFCD00063379', 'CHEMBL628', '1,2,3,6-Tetrahydro-3,7-dimethyl-1-(5-oxohexyl)-2,6-purindion', 'BRN 0558929', 'MLS000079026', 'CHEBI:7986', 'DTXCID803437', 'Azupentat', 'NCGC00015801-02', 'Durapental', 'SMR000035998', 'Pentoxifilina (INN-Spanish)', 'Pentoxifyllinum (INN-Latin)', '5-26-14-00081 (Beilstein Handbook Reference)', 'PNX', 'PENTOXIFYLLINE (MART.)', 'PENTOXIFYLLINE [MART.]', 'PENTOXIFYLLINE (USP-RS)', 'PENTOXIFYLLINE [USP-RS]', 'Hemovas', 'Ralofect', 'Vasofirin', 'Ikomio', 'Agapurin Retard', 'PENTOXIFYLLINE (EP MONOGRAPH)', 'PENTOXIFYLLINE [EP MONOGRAPH]', 'PENTOXIFYLLINE (USP MONOGRAPH)', 'PENTOXIFYLLINE [USP MONOGRAPH]', 'Pentoxil (TN)', 'Pentoxifylline (USAN:USP:INN:BAN:JAN)', 'Pentoxifylline [USAN:USP:INN:BAN:JAN]', 'Trental (TN)', 'CAS-6493-05-6', 'EHT0201', 'SR-01000075641', 'pentoxifillina', 'Pentoxyifylline', 'Pentopak', 'Pentoxifylline (JAN/USP/INN)', '3arr', '3aru', '3tvx', 'EHT-201', 'PTX;Oxpentifylline', 'EHT-0201', 'Prestwick_608', 'Pentoxifylline,(S)', 'Spectrum_001444', '2a3c', 'Opera_ID_1800', 'Prestwick0_000196', 'Prestwick1_000196', 'Prestwick2_000196', 'Prestwick3_000196', 'Spectrum2_001181', 'Spectrum3_001820', 'Spectrum4_000227', 'Spectrum5_001161', 'Lopac-P-1784', 'P 1784', 'PENTOXIFYLLINE [MI]', 'PENTOXIFYLLINE [INN]', 'PENTOXIFYLLINE [JAN]', 'Lopac0_000936', 'SCHEMBL34039', 'BSPBio_000151', 'BSPBio_003439', 'KBioGR_000893', 'KBioSS_001924', 'PENTOXIFYLLINE [USAN]', 'MLS000758298', 'MLS001201764', 'MLS001424051', 'BIDD:GT0174', 'DivK1c_000729', 'PENTOXIFYLLINE [VANDF]', 'SPECTRUM1503611', 'SPBio_001221', 'SPBio_002072', 'BPBio1_000167', 'GTPL7095', '1-(3-Carboxypropyl)-3,7-', 'PENTOXIFYLLINE [WHO-DD]', 'BDBM10850', 'HMS502E11', 'KBio1_000729', 'KBio2_001924', 'KBio2_004492', 'KBio2_007060', 'KBio3_002942', 'NINDS_000729', 'HMS1568H13', 'HMS1922E16', 'HMS2051N06', 'HMS2090H13', 'HMS2093G21', 'HMS2095H13', 'HMS2235C16', 'HMS3262L14', 'HMS3370D09', 'HMS3393N06', 'HMS3712H13', 'Pharmakon1600-01503611', 'BCP29306', 'HY-B0715', 'PENTOXIFYLLINE [ORANGE BOOK]', 'Tox21_110223', 'Tox21_500936', 'CCG-36382', 'NSC758481', 'PDSP1_001015', 'PDSP2_000999', 'AKOS000541484', 'Tox21_110223_1', 'AC-8381', 'DB00806', 'LP00936', 'NC00255', 'SDCCGSBI-0050910.P004', '3,7-dimethyl-1-(5-oxohexyl)-xanthine', 'CAS-1677687', 'IDI1_000729', 'NCGC00015801-01', 'NCGC00015801-03', 'NCGC00015801-04', 'NCGC00015801-05', 'NCGC00015801-06', 'NCGC00015801-07', 'NCGC00015801-08', 'NCGC00015801-09', 'NCGC00015801-10', 'NCGC00015801-12', 'NCGC00015801-17', 'NCGC00015801-21', 'NCGC00067069-02', 'NCGC00067069-03', 'NCGC00067069-04', 'NCGC00067069-05', 'NCGC00178062-01', 'NCGC00178062-02', 'NCGC00261621-01', 'AS-13662', 'SBI-0050910.P003', '1-(5-oxohexyl)theobromine (pentoxifylline)', 'AB00052363', 'EU-0100936', 'FT-0603570', 'FT-0657886', 'FT-0673610', 'NS00010010', 'P2050', 'S4345', 'SW196777-4', 'C07424', 'D00501', 'D70138', 'AB00052363-17', 'AB00052363_18', 'AB00052363_21', 'EN300-18527828', 'Q416331', '3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione', 'PTX; Oxpentifylline; BL191; BL 191; BL-191', 'SR-01000075641-1', 'SR-01000075641-4', 'SR-01000075641-7', 'SR-01000075641-9', 'BRD-K57569181-001-05-1', 'BRD-K57569181-001-16-8', 'Z1741982628', '3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydropurine-2,6-dione', '3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione #', 'BBL016497', 'STK177321', 'Px', 'BL-191; PTX; Oxpentifylline', 'pentoxifylline', 'Pentoxifylline', '6493-05-6']	278.13789	1.5643599999999998	positive	mcebio	pluskal_mce_1D2_M3_id
PKSLOHMKDSSQHQ-HWKANZROSA-N	PKSLOHMKDSSQHQ	COc1c(OC)cc(C=Cc2c([N+](=O)[O-])c(=O)[nH]c(=O)[nH]2)cc1	COc1c(OC)cc(/C=C/c2c([N+](=O)[O-])c(=O)[nH]c(=O)[nH]2)cc1	S.pombe lumazine synthase-IN-1	['S.pombe lumazine synthase-IN-1', '331726-35-3', '6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione', 'S Pombe lumazine synthase-in-1', 'AKOS000442595', 'AKOS000609421', 'HY-44688', 'MS-24712', 'CS-0128138', 'G12941', '(e)-6-(3,4-dimethoxystyryl)-5-nitropyrimidine-2,4(1h,3h)-dione', '6-[2-(3,4-dimethoxyphenyl)vinyl]-5-nitro-2,4(1H,3H)-pyrimidinedione', 'S.pombe lumazine synthase-IN-1', 'S.pombe lumazine synthase-IN-1', '331726-35-3']	319.080435	1.5439299999999998	negative	mcebio	pluskal_mce_1D2_M3_id
ORFOPKXBNMVMKC-DWVKKRMSSA-O	ORFOPKXBNMVMKC	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O	SR-01000872580	['SR-01000872580', 'Prestwick3_000489', 'BSPBio_000357', 'BPBio1_000393', 'CHEMBL1615782', 'SCHEMBL13451860', 's3649', 'PD063106', 'SR-01000872580-1', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'cefazid', 'ceftacidin', 'biotum', 'Ceftazidine', 'Tazicef', 'Tazidime', 'CEFTAZIDIME SODIUM', 'LS-187226', '(6R,7R)-7-[2-(2-Amino-4-thiazolyl)-2-[(E)-1-carboxy-1-methylethoxyimino]acetylamino]-8-oxo-3-(pyridiniomethyl)-5-thia-1-azabicyclo[4.2.0]octan-2-ene-2-carboxylate', '72558-82-8', 'ceftazidime', 'Fortaz', 'Ceftazidime anhydrous', 'Pentacef', 'Ceptaz', 'ceftazidima', 'ceftazidimum', 'Ceftazidime pentahydrate', 'GR 20263', 'CHEBI:3508', 'Fortaz (TN)', '(6R,7R)-7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'GR-20263', 'LY-139381', '78439-06-2', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CAZ', 'J01DD07', '1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium', 'NSC-759260', 'Ceftazidime (TN)', 'Ceptaz (TN)', 'SCHEMBL36849', 'BIDD:GT0734', 'CHEMBL44354', 'DTXSID5022770', 'HMS2090M13', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'HY-B0593', 'BDBM50420259', 'AKOS015951273', 'CCG-269983', 'DB00438', 'NCGC00179584-05', 'CEFTAZIDIME (ARGININE FORMULATION)', 'AB00513848', 'C06889', 'D07654', 'AB00513848-02', 'Cefprozil, Antibiotic for Culture Media Use Only', 'A839420', 'EN300-22411480', 'Q-200811', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (contains ca. 10% Na2CO3)', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate(containsca.10%Na2CO3)', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetyl}amino)-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate', 'GR20263', 'SR-01000872580', 'Ceftazidime', '72558-82-8']	547.106415	-0.3998199999999965	positive	mcebio	pluskal_mce_1D2_M3_id
OIZSVTOIBNSVOS-UHFFFAOYSA-N	OIZSVTOIBNSVOS	Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1	Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1	DSM265	['DSM265', '1282041-94-4', 'DSM-265', 'Sulfur, [4-[[2-(1,1-difluoroethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]pentafluoro-, (OC-6-21)-', '0Q42P4YI6B', 'CHEMBL1956285', '2-(1,1-difluoroethyl)-5-methyl-N-(4-(pentafluoro-l6-sulfanyl)phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'Sulfur, (4-((2-(1,1-difluoroethyl)-5-methyl(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)phenyl)pentafluoro-, (oc-6-21)-', 'UNII-0Q42P4YI6B', 'GTPL9644', 'SCHEMBL14053411', 'DSM265?', 'BCP17584', 'EX-A3571', 'DSM-265; DSM 265', 'BDBM50365230', 'AKOS040741675', 'DB12397', 'SB17069', 'MS-27197', 'HY-100184', 'CS-0018179', 'NS00072981', 'Q27237094', '2-(1,1-DIFLUOROETHYL)-5-METHYL-N-(4-(PENTAFLUORO-.LAMBDA.6-SULFANYL)PHENYL) (1,2,4)TRIAZOLO(1,5-A)PYRIMIDIN-7-AMINE', '2-(1,1-Difluoroethyl)-5-methyl-n-(4-(pentafluoro-l6-sulfaneyl)phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '2-(1,1-Difluoroethyl)-5-methyl-N-(4-(pentafluoro-lambda6-sulfanyl)phenyl) (1,2,4)triazolo(1,5-a)pyrimidin-7-amine', '2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-$l^{6}-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'A17069', 'DSM265', 'DSM265', '1282041-94-4']	415.070164	4.752560000000002	both	mcebio	pluskal_mce_1D2_M3_id
WKBPZYKAUNRMKP-UHFFFAOYSA-N	WKBPZYKAUNRMKP	CCCC(Cn1cncn1)c1c(Cl)cc(Cl)cc1	CCCC(Cn1cncn1)c1c(Cl)cc(Cl)cc1	Penconazole	['Penconazole', '66246-88-6', 'Topaze', 'topas', 'Onmex', 'Topaz', 'Topaze C', '1H-1,2,4-Triazole, 1-[2-(2,4-dichlorophenyl)pentyl]-', 'CGA 71818', 'Award', '1-(2-(2,4-Dichlorophenyl)pentyl)-1H-1,2,4-triazole', '1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole', 'EINECS 266-275-6', 'UNII-3UN9F9ZJ43', 'BRN 0541488', '3UN9F9ZJ43', 'DTXSID8042260', '1H-1,2,4-Triazole, 1-(2-(2,4-dichlorophenyl)pentyl)-', 'Penconazol', 'DTXCID6022260', 'CHEBI:83993', '5-26-01-00149 (Beilstein Handbook Reference)', 'CGA-71818', 'Penconazole 10 microg/mL in Cyclohexane', 'Penconazole 100 microg/mL in Acetonitrile', '1-[2-(2,4-Dichlorophenyl)pentyl]-1H-1,2,4-triazole', 'Penconazole [BSI:ISO]', '(RS)-1-(2-(2,4-DICHLOROPHENYL)-N-PENTYL)-1H-1,2,4-TRIAZOLE', '1-(2-(2,4-DICHLOROPHENYL)PENTYL)-1H-1,2,4-TRIAZOLE, (+/-)-', '(+-)-Penconazole', 'rac-penconazole', 'Gold Topaz', 'racemic penconazole', '(RS)-penconazole', 'Gold Topaz8121', 'Topas 100', 'PENCONAZOLE [MI]', 'TOPAZ [INCI]', 'PENCONAZOLE [ISO]', 'SCHEMBL24791', 'CHEMBL481474', 'CHEBI:81970', '1-(2,4-dichloro-beta-propylphenethyl)-1H-1,2,4-triazole', 'Tox21_301318', 'MFCD00078737', 'AKOS015906183', 'NCGC00166157-01', 'NCGC00255892-01', 'AC-12494', 'AS-14842', 'CAS-66246-88-6', 'DB-054891', 'HY-135761', 'CS-0113947', 'NS00000523', 'Penconazol, PESTANAL(R), analytical standard', 'C18801', 'E76108', '1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole', 'Q2426626', '1-[2-(2,4-dichlorophenyl)-pentyl]-1H-1,2,4-triazole', 'rac-1-(2-(2,4-dichlorophenyl)pentyl)-1H-1,2,4-triazole', 'FT-0630762', '1-[2-(2,4-dichlorophenyl)-n-pentyl]-1h-1,2,4-triazole', 'Penconazole', 'Penconazole', '66246-88-6']	283.064303	4.114090000000003	positive	mcebio	pluskal_mce_1D2_M3_id
MWULMTACIBZPGN-UHFFFAOYSA-N	MWULMTACIBZPGN	COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1	COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1	515141-51-2	['515141-51-2', 'GW 803430', 'GW-803430', 'GW-3430', 'Thieno[3,2-d]pyrimidin-4(3H)-one, 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-', 'GW803430', 'CHEMBL214957', '6-(4-chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)thieno[3,2-d]pyrimidin-4(3H)-one', '4R0136W1PR', 'GW3430', '6-(4-Chlorophenyl)-3-[3-methoxy-4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-thieno[3,2-d]pyrimidin-4(3H)-one', '6-(4-Chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)thieno(3,2-d)pyrimidin-4(3H)-one', 'Thieno(3,2-d)pyrimidin-4(3H)-one, 6-(4-chlorophenyl)-3-(3-methoxy-4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-', 'UNII-4R0136W1PR', 'GW-803,430', 'MWULMTACIBZPGN-UHFFFAOYSA-N', '6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one', 'GTPL4033', 'SCHEMBL2669495', 'DTXSID70199490', 'BDBM50241083', 'AKOS024458052', 'GW 3430', 'GW-803430A', 'NCGC00370950-02', 'HY-11083', 'CS-0003042', 'E98796', 'Q5514866', '6-(4-Chloro-phenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3H-thieno[3,2-d]pyrimidin-4-one', '6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl] thieno[3,2-d]pyrimidin-4(3H)-one', '6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-e]pyrimidin-4-one', '6-(4-Chlorophenyl)-3-[3-methoxy-4-[ 2-(1-pyrrolidinyl)ethoxy]phenyl]-thieno[3,2-d]pyri midin-4(3H)-one', '515141-51-2', 'GW-803430', '515141-51-2']	481.12269	4.227420000000003	positive	mcebio	pluskal_mce_1D2_M3_id
OIRDTQYFTABQOQ-UHTZMRCNSA-N	OIRDTQYFTABQOQ	Nc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1	Vidarabine	['Vidarabine', '5536-17-4', 'Adenine arabinoside', 'Ara-A', 'Vira-A', 'Arabinosyladenine', 'Spongoadenosine', 'Araadenosine', '9-beta-D-Arabinofuranosyladenine', 'Arasena-A', 'Vidarabine anhydrous', 'Arabinosyl adenine', 'Arabinoside adenine', '(2R,3S,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Vidarabin', 'Vidarabine [INN]', '9beta-D-Arabinofuranosyladenine', 'NSC-404241', 'araA', '9-BETA-D-ARABINOFURANOSYL-ADENINE', 'Vira ATM', '9-beta-D-arabinofuranosyl-9H-purin-6-amine', '6-Amino-9-b-D-arabinofuranosylpurine', 'Vidarabine, anhydrous', 'Adenine 9-beta-D-arabinofuranoside', 'Vidarabine (Vira-A)', 'Adenine 9-beta;-D-arabinofuranoside', 'Vidarabine (JAN)', 'CI-673', '2-(6-Amino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', '3XQD2MEW34', 'CHEMBL1090', '(2R,3S,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Adenine-beta-D-arabinofuranoside', 'CHEBI:45327', '9-(beta-D-Arabinofuranosyl)adenine', '9H-Purin-6-amine, 9-.beta.-D-arabinofuranosyl-', 'NSC-247519', 'NSC-757383', 'Vidarabina [DCIT]', 'Vidarabinum', 'Vidarabina', 'CI 673', 'RAB', 'Vidarabine (monohydrate)', '9-beta-Arabinoadenosine', 'beta-D-Arabinosyladenine', 'Vidarabinum [INN-Latin]', '(+)-Cyclaradine', 'Vira A', 'SMR000471872', 'beta-D-Arabinofuranosyladenine', 'CCRIS 3383', 'Armes (TN)', 'Adenine beta-D-arabinofuranoside', 'HSDB 6514', 'Adenine-9-beta-D-arabinofuranoside', 'Adenine, 9beta-D-arabinofuranosyl-', 'EINECS 226-893-9', '9H-Purin-6-amine, 9-beta-D-arabinofuranosyl-', 'Adenine, 9-beta-D-arabinofuranosyl-', 'UNII-3XQD2MEW34', 'NSC 247519', 'BRN 0624881', '6-Amino-9-beta-D-arabinofuranosylpurine', 'AI3-52821', 'MFCD00065471', '9H-Purin-6-amine, 9beta-D-arabinofuranosyl-', '9-.beta.-D-Arabinofuranosyl-9H-purin-6-amine', 'Spectrum_001894', 'VIDARABINE [MI]', 'Spectrum2_001336', 'Spectrum3_000580', 'Spectrum4_000782', 'Spectrum5_001429', 'VIDARABINE [HSDB]', '(2R,3S,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'VIDARABINE [WHO-DD]', '9-b-d-arabinofuranosyladenine', 'BSPBio_002000', 'KBioGR_001224', 'KBioSS_002424', 'MLS001066352', 'MLS001333133', 'MLS001333134', 'DivK1c_000191', 'SCHEMBL110914', 'SPECTRUM1500609', 'SPBio_001491', '9-ss-D-Arabinofuranosyladenine', 'GTPL4806', '9-ss -D-Arabinofuranosyladenine', 'HMS500J13', 'KBio1_000191', 'KBio2_002418', 'KBio2_004986', 'KBio2_007554', 'KBio3_001500', 'Adenine 9-ss-D-arabinofuranoside', 'DTXSID80873976', '9-beta-D-arabinofuranosyl adenine', 'NINDS_000191', 'Adenine 9-ss -D-arabinofuranoside', 'HMS1921K05', 'HMS2090F06', 'HMS2092C16', 'HMS2230N24', 'HMS3259I08', 'HMS3714I18', 'Pharmakon1600-01500609', 'BCP27778', 'HY-B0277', 'BDBM50144936', 'CCG-39634', 'HG1001', 'NSC757383', 'PDSP1_001036', 'PDSP2_001020', 's1784', 'AKOS015919711', 'DB00194', 'DS-1755', 'NC00547', 'IDI1_000191', 'SMP1_000312', '9-(beta-D-arabinofuranosyl)-9H-adenine', '9--D-arabinofuranosyl-9H-purin-6-amine', '9H-adenin-9-yl beta-D-arabinofuranoside', 'NCGC00023673-08', 'NCGC00178869-01', '6-amino-9-(beta-D-arabinofuranosyl)purine', 'SBI-0051555.P002', 'Adenine 9-beta-D-arabinofuranoside, >=99%', 'NS00124064', 'SW199234-2', 'V0098', 'V0175', 'D06298', '9-.beta.-D-Arabinofuranosyl-9H-purine-6-amine', 'AB00430250-08', 'AB00430250-09', 'AB00430250_11', 'AB00430250_12', 'EN300-6477965', 'Q415107', 'SR-01000765435', 'SR-05000001737', 'SR-01000765435-2', 'SR-05000001737-1', 'Vidarabine, United States Pharmacopeia (USP) Reference Standard', '(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Ara-A; Adenine Arabinoside; 9-β-D-Arabinofuranosyladenine', 'Vidarabine', 'Vidarabine', '5536-17-4']	267.096754	-2.7890299999999995	both	mcebio	pluskal_mce_1D2_M4_id
GJPICJJJRGTNOD-UHFFFAOYSA-N	GJPICJJJRGTNOD	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	Bosentan	"['Bosentan', '147536-97-8', 'Tracleer', 'Actelion', 'bosentan anhydrous', 'Ro 47-0203', 'Ro-47-0203', 'Anhydrous bosentan', 'Bosentan [USAN:INN:BAN]', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide', 'p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide', 'Bosentan (INN)', ""4-(tert-butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide"", 'CHEMBL957', 'XUL93R30K2', 'DTXSID7046627', 'CHEBI:51450', '147536-97-8 (free)', ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-"", ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-"", 'NCGC00167440-01', 'BOSENTAN [INN]', ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide"", '4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide', 'DTXCID5026627', 'bosentanum', 'Ro-47-0203/029', '1174918-31-0', ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide"", 'CAS-147536-97-8', 'Ro 47-0203/039', 'SR-05000001532', 'Ro-470203029', 'Ro-47-0203-029', 'UNII-XUL93R30K2', '174227-18-0', 'N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide', ""4-tert-butyl-n-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide"", ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl)benzenesulfornamide"", 'KS-5062', 'starbld0043886', 'BOSENTAN [MI]', 'Ro-47-0203/039', 'BOSENTAN [WHO-DD]', 'SCHEMBL4218', 'GTPL3494', 'GJPICJJJRGTNOD-UHFFFAOYSA-N', 'HMS2090N14', 'HMS3652F15', 'HMS3715N05', 'HMS3750A13', 'BCP05202', 'HY-A0013', 'Tox21_112444', 'AC-148', 'BDBM50061101', 'PDSP1_001731', 'PDSP2_001714', 's4220', 'AKOS015852063', 'Tox21_112444_1', 'AM84442', 'BCP9000445', 'CCG-221182', 'CS-0381', 'DB00559', 'SB17356', 'NCGC00167440-02', 'BB164259', 'B5118', 'FT-0658809', 'NS00008194', 'SW199648-3', 'D07538', 'EN300-120648', 'W18800', 'AB01275536-01', 'A808658', 'L001086', 'Q419769', 'J-008366', 'SR-05000001532-1', 'SR-05000001532-2', 'SR-05000001532-4', 'Z1530532762', ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2''-bipyrimidin)-4-yl) benzenesulfornamide"", ""4-(1,1-dimethylethyl)-n-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide"", ""4-(tert-Butyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide"", '4-tert butyl-N-[4-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidin-6-yl]benzenesulphonamide', ""4-tert-Butyl-N-[6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl-4-yl]-benzenesulfonamide"", ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide"", ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2''-bipyrimidin-4-yl]benzenesulfonamide"", '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzenesulfonamide', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide', '4-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide', 'K86', 'Bosentan', 'Bosentan', '147536-97-8']"	551.183855	1.4309099999999997	both	mcebio	pluskal_mce_1D2_M4_id
XPCFTKFZXHTYIP-PMACEKPBSA-N	XPCFTKFZXHTYIP	CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O	CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O	benazepril	['benazepril', '86541-75-5', 'Benazeprilum', 'Benazeprilum [Latin]', 'Lotrel', 'Benazepril Sandoz', 'Forteekor', 'CGS-14824A', 'Cibacen ws', 'CGS-14824-A', 'UNII-UDM7Q7QWP8', 'UDM7Q7QWP8', 'Benazepril (INN)', 'CHEBI:3011', '2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid', 'C09AA07', '1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,R*))-', 'CHEMBL838', 'benazapril', 'benzazepril', '109010-10-8', 'DTXSID5022645', 'HSDB 7081', 'Benazeprilum (Latin)', 'BENAZEPRIL [INN]', 'Benazepril [INN:BAN]', '[(3S)-3-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid', '2-((S)-3-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetic acid', '2-[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid', 'Benazepril Free base', 'BENAZEPRIL (EMA EPAR VETERINARY)', 'BENAZEPRIL [EMA EPAR VETERINARY]', '((3S)-3-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-2-OXO-2,3,4,5-TETRAHYDRO-1H-1-BENZAZEPIN-1-YL)ACETIC ACID', '[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid', '1H-1-Benzazepine-1-acetic acid, 3-(((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (3S)-', '1H-1-Benzazepine-1-acetic acid, 3-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-, (3S)-', 'Benazepril Sandoz (TN)', 'CGS14824A', 'Forteekor [veterinary] (TN)', 'Benazepril impurity A', 'Forteekor (veterinary)', 'Spectrum_001922', 'BENAZEPRIL [MI]', 'Spectrum2_000482', 'Spectrum3_001674', 'Spectrum4_000286', 'Spectrum5_001546', 'BENAZEPRIL [VANDF]', 'BENAZEPRIL [WHO-DD]', 'SCHEMBL16396', 'BSPBio_003487', 'KBioGR_000812', 'KBioSS_002464', 'MLS006011854', 'BIDD:GT0800', 'SPBio_000343', 'DTXCID602645', 'GTPL6374', 'KBio2_002457', 'KBio2_005025', 'KBio2_007593', 'KBio3_002707', 'BCP12672', 'HY-B0093', 'BBL034011', 'BDBM50021153', 'MFCD00864466', 's5938', 'STK627447', 'AKOS005560204', 'CS-1795', 'DB00542', 'NCGC00165740-01', 'NCGC00165740-02', 'NCGC00165740-03', 'NCGC00165740-04', '[(3S)-3-({(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}amino)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid', 'SMR000857173', 'SBI-0206744.P001', 'NS00010378', 'C06843', 'D07499', 'AB00698518-07', 'AB00698518_08', 'AB00698518_09', 'EN300-6481298', 'A841713', 'Q592802', 'BRD-K49807096-003-02-3', 'Tert butyl-3-(3S)amino-2,3,4,5-tetrahydro-1h(1)benzazepin-2-one-1-acetate', '2-((S)-3-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetic acid', '2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;Benazepril', 'TERT BUTYL-3-(3S) AMINO-2,3,4,5-TETRAHYDRO-1H(1) BENZAZEPIN-2-ONE-1-ACETATE', '2-[(4S)-4-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-3-oxo-2-azabicyclo[5.4.0]undeca-7,9,11-trien-2-yl]acetic acid', '86541-74-4', 'Benazepril (hydrochloride)', 'BENAZEPRIL HYDROCHLORIDE', 'Benazepril HCl', 'Lotensin', 'Cibacen', 'Cibacene', 'Briem', 'Tensanil', 'Zinadril', 'Cibace', 'Labopol', 'CGS 14824A HCl', 'CGS 14824A', 'NSC-758920', 'CGS-14824A HCL', 'CHEBI:3012', 'N1SN99T69T', 'DTXSID9045922', '(3S)-3-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid hydrochloride', '86541-74-4 (HCl)', 'Cibacen CHF', '(3S)-3-(((1S)-1-Carboxy-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid, 3-ethyl ester, monohydrochloride', '1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, monohydrochloride, (S-(R*,R*))-', '2-((S)-3-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetic acid hydrochloride', '2-[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid hydrochloride', 'DTXCID7025922', '2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride', 'SMR000469199', 'CAS-86541-74-4', 'MFCD00895734', 'UNII-N1SN99T69T', 'NCGC00095132-01', 'Lotensin (TN)', '(3S)-3-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid, 3-ethyl ester, monohydrochloride', '2-((S)-3-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetic acid hydrochloride', 'benazeprilhydrochloride', 'Benazepril hydrochloride [USAN:USP:JAN]', 'benazepril monohydrochloride', 'CHEMBL1694', 'SCHEMBL42194', 'Benazepril Hydrochloride,(S)', 'MLS001076668', 'MLS001333171', 'MLS001333172', 'MLS001401429', 'SPECTRUM1505200', 'Benazepril hydrochloride- Bio-X', 'Benazepril for system suitability', 'HY-B0093A', 'BCPP000350', 'HMS1922L07', 'Pharmakon1600-01505200', '88372-38-7', 'TWT-8154', 'Benazepril hydrochloride (JAN/USP)', 'Tox21_111441', 'BENAZEPRIL HYDROCHLORIDE [MI]', 'CCG-39520', 'NSC758920', 's1284', 'BENAZEPRIL HYDROCHLORIDE [JAN]', 'AKOS015888536', 'Tox21_111441_1', 'BCP9000387', 'BENAZEPRIL HYDROCHLORIDE [HSDB]', 'BENAZEPRIL HYDROCHLORIDE [USAN]', 'CS-1796', 'KS-1397', 'NC00211', 'NSC 758920', 'BENAZEPRIL HYDROCHLORIDE [MART.]', 'BENAZEPRIL HYDROCHLORIDE [USP-RS]', 'BENAZEPRIL HYDROCHLORIDE [WHO-DD]', 'NCGC00165740-05', '(3S)-3-[(1S)-1-Ethoxycarbonyl-3-phenylpropyl]amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic Acid Hydrochloride', '1H-1-Benzazepine-1-acetic acid, 2,3,4,5-tetrahydro-3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2-oxo-, monohydrochloride, (S-(R*,R*))-', 'BB164237', 'B3611', 'SW197591-3', 'BENAZEPRIL HYDROCHLORIDE [EP IMPURITY]', 'BENAZEPRIL HYDROCHLORIDE [ORANGE BOOK]', 'BENAZEPRIL HYDROCHLORIDE [USP IMPURITY]', 'BENAZEPRIL HYDROCHLORIDE [USP MONOGRAPH]', 'C07701', 'D00620', 'LOTREL COMPONENT BENAZEPRIL HYDROCHLORIDE', 'Benazepril hydrochloride, >=98% (HPLC), solid', 'EN300-6490178', 'A841712', 'BENAZEPRIL HYDROCHLORIDE COMPONENT CARDALIS', 'BENAZEPRIL HYDROCHLORIDE COMPONENT OF LOTREL', 'CARDALIS COMPONENT BENAZEPRIL HYDROCHLORIDE', 'SR-01000762893', 'SR-01000762893-3', 'BENAZEPRIL HYDROCHLORIDE [EMA EPAR VETERINARY]', 'FORTEKOR PLUS COMPONENT BENAZEPRIL HYDROCHLORIDE', 'LOTENSIN HCT COMPONENT BENAZEPRIL HYDROCHLORIDE', 'Q27105927', 'BENAZEPRIL HYDROCHLORIDE COMPONENT OF LOTENSIN HCT', 'Z2235801846', 'BENAZEPRIL HYDROCHLORIDE COMPONENT OF FORTEKOR PLUS', 'Benazepril hydrochloride, VETRANAL(TM), analytical standard', 'Benazepril hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Benazepril for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Benazepril hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Benazepril hydrochloride, United States Pharmacopeia (USP) Reference Standard', '[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid hydrochloride', '2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid hydrochloride;Benazepril hydrochloride', 'benazepril', 'Benazepril (hydrochloride)', '86541-74-4']	424.199822	2.08307	both	mcebio	pluskal_mce_1D2_M4_id
RHMXXJGYXNZAPX-UHFFFAOYSA-N	RHMXXJGYXNZAPX	Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	emodin	['emodin', '518-82-1', 'Emodol', 'Frangula emodin', 'Schuttgelb', '1,3,8-trihydroxy-6-methylanthracene-9,10-dione', 'Rheum emodin', 'Archin', 'Frangulic acid', '3-Methyl-1,6,8-trihydroxyanthraquinone', 'Persian Berry Lake', '6-Methyl-1,3,8-trihydroxyanthraquinone', 'C.I. Natural Yellow 14', '9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl-', '1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone', '1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione', '1,3,8-Trihydroxy-6-methylanthraquinone', '4,5,7-Trihydroxy-2-methylanthraquinone', 'C.I. 75440', 'Alatinone', 'CCRIS 3528', 'NSC 408120', 'NSC 622947', 'Rheum-emodin', 'Frangulinic acid', 'HSDB 7093', 'UNII-KA46RNI6HN', 'KA46RNI6HN', 'Anthraquinone, 1,3,8-trihydroxy-6-methyl-', 'EINECS 208-258-8', 'NSC408120', 'BRN 1888141', 'DTXSID5025231', 'CHEBI:42223', 'AI3-38286', 'Anthraquinone, 6-methyl-1,3,8-trihydroxy-', 'MFCD00001207', '1,3,8-Trihydroxy-6-methylanthra-9,10-quinone', 'NSC-408120', 'NSC-622947', 'CHEMBL289277', 'DTXCID205231', 'NSC622947', '1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione', 'EMODIN (USP-RS)', 'EMODIN [USP-RS]', '6-Methyl-1,3,8-trihydroxy-9,10-anthracenedione', 'EMO', 'rheum emodium', '1,8-Trihydroxy-6-methylanthraquinone', 'Emodin, Rheum', 'Emodin, Frangula', 'CAS-518-82-1', 'SMR000326798', 'SR-01000075615', 'Emdoin', 'Frangula-emodin', '3bqc', 'Emodin,(S)', 'Spectrum_001954', '1f0q', '3ed0', 'SpecPlus_000332', 'EMODIN [HSDB]', 'EMODIN [INCI]', '1,3,8-tri-hydroxy-6-methyl-anthra-quinone', 'Spectrum2_000895', 'Spectrum3_000742', 'Spectrum4_001757', 'Spectrum5_000614', 'EMODIN [MI]', 'Lopac-E-7881', 'Emodin, analytical standard', 'NCIMech_000049', 'Lopac0_000552', 'BSPBio_002324', 'KBioGR_002234', 'KBioSS_002508', '1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione', 'MLS000563068', 'MLS001066370', 'MLS004257392', 'MLS006011712', 'DivK1c_006428', 'SCHEMBL177689', 'SPBio_000710', 'MEGxp0_000460', 'ACon1_001939', 'BDBM11318', 'KBio1_001372', 'KBio2_002500', 'KBio2_005068', 'KBio2_007636', 'KBio3_001544', 'Emodin - CAS 518-82-1', 'HMS2230K22', 'HMS3261P05', 'HMS3373B16', 'HMS3655H22', 'BCP18372', 'EX-A6778', 'TNP00318', '9, 1,3,8-trihydroxy-6-methyl-', 'Tox21_202999', 'Tox21_303218', 'Tox21_500552', 'CCG-35263', 'LMPK13040008', 's2295', 'STL581876', '3-Methyl-1,8-trihydroxyanthraquinone', '4,7-Trihydroxy-2-methylanthraquinone', 'AKOS003348641', 'AC-1004', 'CS-1412', 'DB07715', 'KS-5189', 'LP00552', 'SDCCGSBI-0050535.P004', 'Anthraquinone,3,8-trihydroxy-6-methyl-', 'SMP2_000211', '3-Methyl-1,6,8-trihydroxy-antraquinone', 'NCGC00015420-01', 'NCGC00015420-02', 'NCGC00015420-03', 'NCGC00015420-04', 'NCGC00015420-05', 'NCGC00015420-06', 'NCGC00015420-07', 'NCGC00015420-08', 'NCGC00015420-09', 'NCGC00015420-12', 'NCGC00015420-22', 'NCGC00091540-01', 'NCGC00091540-02', 'NCGC00091540-03', 'NCGC00091540-04', 'NCGC00091540-05', 'NCGC00257090-01', 'NCGC00260544-01', 'NCGC00261237-01', '1,3,8-Trihydroxy-6-methyl-anthraquinone', 'HY-14393', 'NCI60_003906', 'SY050737', '1ST000574', '6-methyl-1,3,8-tri-hydroxy-anthra-quinone', 'E0500', 'EU-0100552', 'NS00014575', 'SW219906-1', '1,8-Trihydroxy-6-methyl-9,10-anthraquinone', 'Emodin, from Frangula bark, >=90% (HPLC)', 'E 7881', 'EN300-179559', 'K00056', 'Emodin; 6-Methyl-1,3,8-trihydroxyanthraquinone', '1,3, 8-Trihydroxy-6-methyl-9,10-anthraquinone', '1,3,8-Trihydroxy-6-methylanthra-9,10-quinone #', 'A828825', 'Q-100581', 'Q4348178', 'SR-01000075615-1', 'SR-01000075615-6', 'BRD-K58685305-001-03-0', '1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione, 9CI', '9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl- (9CI)', 'Emodin, United States Pharmacopeia (USP) Reference Standard', '1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione;3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE', 'ACT03256', 'FT-0606539', 'FT-0667846', 'emodin', 'Emodin', '518-82-1']	270.052823	0.2264399999999998	negative	mcebio	pluskal_mce_1D2_M4_id
SKIVFJLNDNKQPD-UHFFFAOYSA-N	SKIVFJLNDNKQPD	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	sulfacetamide	"['sulfacetamide', '144-80-9', 'Sulphacetamide', 'Acetosulfamine', 'N-((4-Aminophenyl)sulfonyl)acetamide', 'N-Acetylsulfanilamide', 'N-Sulfanilylacetamide', 'Acetosulfamin', 'Albucid', 'Urosulfon', 'N-Sulphanilylacetamide', 'Sulfacetimide', 'Acetocid', 'Sulfacet', 'Sulfanilacetamide', 'Formosulfacetamide', 'Sulphasil', 'Urosulfone', 'Albamine', 'Alesten', 'Oclucid', 'Sulamyd', 'Sulfacyl', 'Region', 'Sulfanilazetamid', 'N-(4-aminophenyl)sulfonylacetamide', 'p-Aminobenzenesulfonacetamide', 'Sulfacetamidum', 'Sulphacetamidum', 'Steramide', 'Sebizon', 'Bleph-10', 'N-Acetyl-4-aminobenzenesulfonamide', 'Sulf-10', 'Ophthel-S', 'Sulfacetamida', 'p-Aminobenzenesulfonoacetamide', ""N'-Acetylsulfanilamide"", 'Bleph-10 liquifilm', 'N-[(4-Aminophenyl)sulfonyl]acetamide', 'Isopto cetamide', 'Solfacetamide', 'OP-Sulfa 30', 'Sulfacylum', 'Klaron', 'Acetamide, N-sulfanilyl-', 'N1-Acetylsulfanilamide', 'N-((p-Aminophenyl)sulfonyl)acetamide', 'N(sup1)-Acetylsulfanilamide', 'N-Acetylsulfanilamine', 'A-500', 'N-(4-Aminophenylsulfonyl)acetamide', 'Caswell No. 808A', 'N(sup 1)-Acetylsulfanilamide', 'N-(4-Aminobenzenesulfonyl)acetamide', 'Sulfacel-15', 'Sulfanilamide, N(sup 1)-acetyl-', 'Sulfacetamidum [INN-Latin]', 'N(sup 1)-Acetyl-4-aminophenylsulfonamide', 'SULSTER', 'Sulfacetamida [INN-Spanish]', 'N-[(p-Aminophenyl)sulfonyl]acetamide', 'NSC 63871', 'CCRIS 6273', 'N(1)-acetylsulfanilamide', 'Acetamide, N-((4-aminophenyl)sulfonyl)-', 'Acetamide, N-[(4-aminophenyl)sulfonyl]-', 'N-(p-Aminobenzenesulfonyl)acetamide', 'EINECS 205-640-6', 'NSC-63871', 'EPA Pesticide Chemical Code 077904', 'BRN 0981718', 'FML-S', 'DTXSID8026060', 'UNII-4965G3J0F5', 'CHEBI:63845', 'AI3-26837', 'MFCD00066501', 'N(1)-acetyl-4-aminophenylsulfonamide', 'CHEMBL455', '4965G3J0F5', 'Triple sulfa (sulfacetamide)', 'MLS000069710', 'DTXCID406060', 'Sulfacetamide [USP:INN:BAN]', '4-14-00-02662 (Beilstein Handbook Reference)', 'N-acetyl-4-amino-benzenesulfonamide', 'TRYSUL COMPONENT SULFACETAMIDE', 'SULTRIN COMPONENT SULFACETAMIDE', 'VAGILIA COMPONENT SULFACETAMIDE', 'Sulfacyl (VAN)', 'GYNE-SULF COMPONENT SULFACETAMIDE', 'SULFACETAMIDE COMPONENT OF TRYSUL', 'NCGC00018242-04', 'NCGC00018242-07', 'SMR000058173', 'SULFACETAMIDE COMPONENT OF SULTRIN', 'SULFACETAMIDE COMPONENT OF VAGILIA', 'SULFACETAMIDE COMPONENT OF GYNE-SULF', 'NSC63871', 'Solfacetamide [DCIT]', 'Sulfacetamide 100 microg/mL in Acetonitrile', 'Sulfacetamidum (INN-Latin)', 'Sulfanilazetamid [German]', 'Sulfacetamida (INN-Spanish)', 'SULFACETAMIDE (MART.)', 'SULFACETAMIDE [MART.]', 'Sulfacetamide (USP:INN:BAN)', 'SULFACETAMIDE (USP IMPURITY)', 'SULFACETAMIDE [USP IMPURITY]', 'CAS-144-80-9', 'SULFADIMIDINE IMPURITY E (EP IMPURITY)', 'SULFADIMIDINE IMPURITY E [EP IMPURITY]', 'Sulfacetamide (USP/INN)', 'Sulfacetamid', 'Sulfacetamide, 1', 'N-[(4-Aminophenyl)sulfonyl]acetamide; Sulfacetamide; Sulfadimidine Imp. E (Pharmeuropa); Sulfadimidine Impurity E', 'CETAPRED', 'PREDAMIDE', 'Spectrum_000984', 'Opera_ID_1990', 'Prestwick0_000014', 'Prestwick1_000014', 'Prestwick2_000014', 'Prestwick3_000014', 'Spectrum2_001318', 'Spectrum3_001017', 'Spectrum4_001146', 'Spectrum5_001230', 'WLN: ZR DSWMV1', 'SULFACETAMIDE [MI]', 'CBChromo1_000180', 'Sulfanilamide, N1-acetyl-', '4-acetylaminosulfonylaniline', 'SULFACETAMIDE [INN]', 'NCIOpen2_002838', 'Sulfacetamide, >=98.0%', 'Oprea1_686524', 'Oprea1_810285', 'SCHEMBL40863', 'BSPBio_000047', 'BSPBio_002773', 'CBDivE_013934', 'KBioGR_001691', 'KBioSS_001464', 'SULFACETAMIDE [VANDF]', 'MLS001076499', 'DivK1c_000227', 'SPECTRUM1500545', 'SPBio_001415', 'SPBio_001968', 'SULFACETAMIDE [WHO-DD]', 'SULFACETAMIDE [WHO-IP]', 'BPBio1_000053', 'GTPL12633', 'HMS500L09', 'KBio1_000227', 'KBio2_001464', 'KBio2_004032', 'KBio2_006600', 'KBio3_001993', '4-[(acetylamino)sulfonyl]aniline', 'D10AF06', 'S01AB04', 'NINDS_000227', '4-[(acetylamino) sulfonyl]aniline', 'HMS1921A11', 'HMS2092I13', 'HMS2232K07', 'HMS3259G06', 'HMS3374O02', 'Pharmakon1600-01500545', 'SULFACETAMIDE [ORANGE BOOK]', 'Sulfacetamide, >=98.0% (NT)', 'HY-N7123', 'SULFACETAMIDE (TRIPLE SULFA)', 'Tox21_110846', 'Tox21_201999', 'Tox21_303100', 'AC2473', 'BDBM50316126', 'CCG-39256', 'NSC757323', 's5546', '4-(ACETYLAMINOSULFONYL)ANILINE', 'SULFACETAMIDUM [WHO-IP LATIN]', 'AKOS000119729', 'N-[(4-aminobenzene)sulfonyl]acetamide', 'Tox21_110846_1', 'AC-7630', 'DB00634', 'KS-5327', 'NC00538', 'NSC-757323', 'IDI1_000227', 'NCGC00018242-01', 'NCGC00018242-02', 'NCGC00018242-03', 'NCGC00018242-05', 'NCGC00018242-06', 'NCGC00018242-08', 'NCGC00021857-03', 'NCGC00021857-04', 'NCGC00021857-05', 'NCGC00257159-01', 'NCGC00259548-01', 'N-(P-AMINOPHENYLSULFONYL)ACETAMIDE', 'SY014752', 'SBI-0051519.P003', 'CS-0013812', 'NS00010528', 'S0577', 'EN300-18138', 'D05947', 'AB00052094_14', 'N-ACETYL-4-AMINOBENZENESULFONIC ACID AMIDE', 'SR-01000000194', 'Sulfacetamide, VETRANAL(TM), analytical standard', 'TRIPLE SULFA (SULFACETAMIDE) [ORANGE BOOK]', 'Q-201757', 'Q2022983', 'SR-01000000194-2', 'Sulfacetamide, Antibiotic for Culture Media Use Only', 'BRD-K21520694-001-12-3', 'N-((4-AMINOPHENYL)SULFONYL)ACETAMIDE [WHO-IP]', 'Z57202572', 'Sulfacetamide, United States Pharmacopeia (USP) Reference Standard', 'Ocusulf-10', 'Sulfair-15', 'Sulten-10', 'Sulf-15', 'OCUSULF-30', 'BLEPH-30', 'BBL012083', 'STK068185', 'DB-042749', 'FT-0631838', '127-56-0', 'Sulfacetamide (Sodium)', 'Sulfacetamide sodium', 'Sodium sulfacetamide', 'Sulfacetamide sodium anhydrous', 'Sulamyd sodium', 'Sulphacetamide sodium', 'Sodium sulfanilylacetamide', 'Sodium N-sulfanilylacetamide', 'Sodium sulamyd', 'Sulfacetamide sodium salt', 'CHEBI:9327', 'Sulfair Forte', 'N-Sulfanilylacetamide, sodium salt', 'Sulfair 10', 'Sulfacetamidum natricum', 'Sodium acetyl((4-aminophenyl)sulfonyl)amide', 'sodium;acetyl-(4-aminophenyl)sulfonylazanide', '30760ZE777', 'Almocetamide', 'Sulfableph', 'Albucide', 'Antebor', 'Blefamide', 'Farmamid', 'Galseptil', 'Octsetan', 'Prontamid', 'Locula', 'Albucid soluble', 'Sodium sulfacyl', 'Sulfacyl sodium', 'Beocid-isoptal', 'Sebizon lotion', 'Sodium albucid', 'Sulfacyl sol', 'Soluble sulfacyl', 'Sulfacyl soluble', 'Sodium sulfacetamide, anhydrous', 'N-Sulfanilylacetamide sodium', 'Sulfacetamid natrium', 'Minims sulphacetamide', 'Soluble sulfacetamide', 'Sulfacyl sodium salt', 'Oc-U-Mid', 'Sulf-10 Ophthalmic', 'Opulets sulpjacetamide', 'Sulfacetamide, sodium', 'Bleph 10', 'Sulf 10', 'Sulfacetamide, sodium salt', 'Acetamide, N-((4-aminophenyl)sulfonyl)-, sodium salt (1:1)', 'Acetamide, N-[(4-aminophenyl)sulfonyl]-, sodium salt (1:1)', 'Albucid-Natrium', 'UNII-30760ZE777', 'EINECS 204-848-4', 'N(sup 1)-Acetylsulfanilamide sodium', 'Acetamide, N-sulfanilyl-, sodium deriv', 'Sodium, N(sup 1)-acetylsulfanilamido-', 'N(sup 1)-Acetylsulfanilamide sodium salt', 'Acetamide, N-sulfanilyl-, N-sodium deriv', 'SUFACETAMIDE SODIUM', 'SCHEMBL3051698', 'N(1)-acetylsulfanilamide sodium', 'CHEMBL1200416', 'DTXSID40889336', 'N-Acetylsulfanilamide Sodium Salt', 'N-Sulfanilylacetamidemonosodiumsalt', 'HMS3652G10', 'HY-B0576', 'BDBM50248189', 'MFCD00007885', 'N(1)-acetylsulfanilamide sodium salt', 's4081', 'SULFACETAMIDE SODIUM [WHO-DD]', 'AKOS003281404', 'AKOS025402286', 'SULFACETAMIDE SODIUM SALT [MI]', 'AC-7629', 'CCG-266832', 'sodium acetyl(4-aminophenylsulfonyl)amide', 'AC-32699', 'AS-13361', 'Sodiumacetyl((4-aminophenyl)sulfonyl)amide', 'DB-041863', 'N-SULFANILYLACETAMIDE MONOSODIUM SALT', 'sodium acetyl(4-aminobenzenesulfonyl)azanide', 'AB00513796', 'FT-0631741', 'S0578', 'SW196656-2', 'sodium acetyl[(4-aminophenyl)sulfonyl]azanide', 'C08051', 'F12631', 'N-Acetyl-4-aminobenzenesulfonamide Sodium Salt', 'EN300-9399099', 'A906776', 'ACETAMIDE, N-SULFANILYL-, MONOSODIUM SALT', 'J-005502', 'Q27108353', 'Sulfacetamide Sodium, Pharmaceutical Secondary Standard; Certified Reference Material', 'sulfacetamide', 'Sulfacetamide (Sodium)', '127-56-0']"	214.041213	-0.3950199999999997	negative	mcebio	pluskal_mce_1D2_M4_id
NDTYTMIUWGWIMO-UHFFFAOYSA-N	NDTYTMIUWGWIMO	C=C(C)C1CC=C(CO)CC1	C=C(C)C1CC=C(CO)CC1	PERILLYL ALCOHOL	['PERILLYL ALCOHOL', '536-59-4', 'Perilla alcohol', 'Perillol', 'Isocarveol', 'p-Mentha-1,8-dien-7-ol', 'Hydrocumin alcohol', '1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-', 'Dihydrocuminyl alcohol', 'Iso-carveol', '4-Isopropenylcyclohex-1-en-1-ylmethanol', '4-Isopropenyl-cyclohex-1-ene-1-methanol', 'Dihydrocuminic alcohol', '(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol', '4-Isopropenyl-1-cyclohexene carbinol', 'FEMA No. 2664', '(4-prop-1-en-2-ylcyclohexen-1-yl)methanol', '1-Hydroxymethyl-4-isopropenyl-1-cyclohexene', '4-(1-Methylethenyl)-1-cyclohexene-1-methanol', '[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol', 'CHEBI:15420', '1,8-p-Menthadien-7-ol', 'Cyclohex-1-ene-1-methanol, 4-(1-methylethenyl)-', 'Para-mentha-1,8-dien-7-ol', 'Perillic alcohol', 'CHEMBL444711', '319R5C7293', '(4-(prop-1-en-2-yl)cyclohex-1-enyl)methanol', 'Dl-perillyl alcohol', 'NSC 641066', 'EINECS 208-639-9', '(+/-)-PERILLYL ALCOHOL', 'perill alcohol', '1-perillalcohol', 'CCRIS 8461', 'UNII-319R5C7293', 'dihydrocuminyl alcoholn', 'Spectrum2_000838', 'Spectrum3_001974', 'BENCYNOATEHYDROCHLORIDE', 'BSPBio_003574', 'STERCOBILINHYDROCHLORIDE', 'SCHEMBL296111', 'SPECTRUM1505297', 'SPBio_000795', 'PERILLYL ALCOHOL [INCI]', 'DTXSID4052180', 'KBio3_002951', 'HY-N7000', '4-Isopropenyl-1-cyclohexene-methanol', 'BDBM50252404', 'CCG-40267', 's3853', '4-isopropenyl-cyclohex-1-enylmethanol', 'AKOS006227854', 'CS-W019441', 'SB45076', 'SDCCGMLS-0066882.P001', 'NCGC00095297-01', 'NCGC00095297-02', 'NCGC00095297-03', 'AC-35110', 'SY110506', 'P-MENTHA-1,8-DIEN-7-OL [FHFI]', '(4-Isopropenyl-1-cyclohexen-1-yl)methanol', 'DB-065484', 'DB-071728', 'NS00013107', 'EN300-97783', '1-Hydroxymethyl-4-(1-methylvinyl)-cyclohexene', 'A870664', 'SR-05000002384', 'SR-05000002384-1', 'BRD-A13323580-001-03-0', 'Q15391928', '(S)-[4-(1-Propen-2-yl)-1-cyclohexen-1-yl]methanol', 'Z1198147170', 'F9405E33-6136-4D27-A15E-C10CDC8C9AC4', '(+/-)-1-CYCLOHEXENE-1-METHANOL, 4-(1-METHYLETHENYL)-', 'l(-)-perillyl alcohol', 'MFCD00001567', 'FT-0627990', 'FT-0690515', 'PERILLYL ALCOHOL', 'Perillyl alcohol', '536-59-4']	152.120115	2.2813	missing	mcebio	pluskal_mce_1D2_M4_id
GJAWHXHKYYXBSV-UHFFFAOYSA-N	GJAWHXHKYYXBSV	O=C(O)c1c(C(=O)O)nccc1	O=C(O)c1c(C(=O)O)nccc1	quinolinic acid	['quinolinic acid', 'Pyridine-2,3-dicarboxylic acid', '89-00-9', '2,3-pyridinedicarboxylic acid', 'quinolinate', '339155-13-4', '2,3-pyridine dicarboxylic acid', 'pyridinedicarboxylic acid', 'Pyridine-2,3-dicarboxylate', 'AI3-63017', 'C7H5NO4', 'pyridine-2,3-carboxylate', 'MFCD00006295', 'F6F0HK1URN', 'CHEMBL286204', '28605-84-7', 'DTXSID8041327', 'CHEBI:16675', 'NSC-13127', '2,3-pyridinedicarboxylate', '2,3-Pyridinedicarboxylicacid, labeled with tritium (9CI)', 'SMR000112287', 'SR-01000075472', 'EINECS 201-874-8', 'UNII-F6F0HK1URN', 'NSC 13127', 'quinolinic-acid', 'HSDB 7511', 'Spectrum_001525', 'Tocris-0225', 'pyridine carboxylate, 6c', 'Spectrum2_000929', 'Spectrum3_001502', 'Spectrum4_000336', 'Spectrum5_001170', 'Lopac-P63204', 'bmse000219', 'EC 201-874-8', 'Pyridin-2,3-dicarbonsaeure', 'Lopac0_000989', 'Oprea1_139764', 'SCHEMBL69230', 'BSPBio_003143', 'KBioGR_000711', 'KBioSS_002005', 'QUINOLINIC ACID [MI]', 'MLS001332417', 'MLS001332418', 'MLS002153210', 'DivK1c_000773', 'Pyridine-2,3-dicarboxylicacid', 'SPECTRUM1502102', 'SPBio_000838', 'pyridine-5,6-dicarboxylic acid', 'DTXCID6021327', 'BDBM26115', 'HMS502G15', 'KBio1_000773', 'KBio2_002005', 'KBio2_004573', 'KBio2_007141', 'KBio3_002643', 'NINDS_000773', 'HMS1921J12', 'HMS2267B04', 'HMS3263E19', 'HMS3266C15', 'HMS3411C05', 'HMS3675C05', 'HMS3885A17', 'NSC13127', 'NSC18836', 'Tox21_302051', 'Tox21_500989', 'BBL007601', 'CCG-39677', 'HB0544', 'NSC-18836', 'NSC403247', 'PDSP1_000133', 'PDSP2_000132', 's3624', 'STK365157', '2,3-Pyridinedicarboxylic acid, 99%', 'AKOS000119760', 'AM81291', 'CS-W020665', 'DB01796', 'FG-0461', 'LP00989', 'NSC-403247', 'PB47350', 'SDCCGMLS-0411909.P028', 'SDCCGSBI-0050962.P003', 'CAS-89-00-9', 'IDI1_000773', 'MLS-0411909', 'NCGC00015865-01', 'NCGC00015865-02', 'NCGC00015865-03', 'NCGC00015865-04', 'NCGC00015865-05', 'NCGC00015865-06', 'NCGC00015865-07', 'NCGC00015865-08', 'NCGC00015865-12', 'NCGC00024506-01', 'NCGC00024506-02', 'NCGC00024506-03', 'NCGC00024506-04', 'NCGC00024506-05', 'NCGC00024506-06', 'NCGC00255468-01', 'NCGC00261674-01', 'AC-11734', 'SY003044', '2,3-Pyridinedicarboxylic acid (8CI,9CI)', 'MLS-0411909.P016', 'DB-016184', 'HY-100807', 'EU-0100989', 'NS00006026', 'P0550', '2-Propenamide, N-[(3-fluorophenyl)methyl]-', 'EN300-18090', 'C03722', 'D70926', 'P63204', 'AC-907/25014157', 'Q411945', 'J-019373', 'Q-201654', 'SR-01000075472-1', 'SR-01000075472-3', 'Z57160166', 'F2191-0231', '2,3-Pyridinedicarboxylic acid, Vetec(TM) reagent grade, 98%', 'InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12', '2,3-Pyridinedicarboxylic Acid-d3', '2,3-dipicolinic acid', 'pyridine-2,3-dicarboxlic acid', 'Quinolinic-[4,5,6-d3] Acid', 'FT-0609764', 'FT-0674187', 'FT-0689818', '2,3-Pyridinedicarboxylicacid,labeledwithtritium', 'quinolinic acid', 'Quinolinic acid', '89-00-9']	167.021858	0.3685799999999999	negative	mcebio	pluskal_mce_1D2_M4_id
KSEBMYQBYZTDHS-HWKANZROSA-N	KSEBMYQBYZTDHS	COc1c(O)ccc(C=CC(=O)O)c1	COc1c(O)ccc(/C=C/C(=O)O)c1	ferulic acid	"['ferulic acid', 'trans-Ferulic Acid', '1135-24-6', '537-98-4', '4-Hydroxy-3-methoxycinnamic acid', 'trans-4-Hydroxy-3-methoxycinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', '(E)-Ferulic acid', 'Coniferic acid', 'ferulate', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-', 'Ferulic acid, trans-', '3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-', '3-methoxy-4-hydroxycinnamic acid', 'Fumalic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-', '(E)-4-Hydroxy-3-methoxycinnamic acid', 'UNII-AVM951ZWST', ""(E)-4'-Hydroxy-3'-methoxycinnamic acid"", '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-', 'AVM951ZWST', '4-Hydroxy-3-methoxy cinnamic acid', 'EINECS 208-679-7', 'Cinnamic acid, 4-hydroxy-3-methoxy-, trans-', 'MFCD00004400', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-', '(E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', 'CCRIS 3256', 'CCRIS 7127', 'CIS-FERULICACID', 'CHEBI:17620', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'HSDB 7663', 'NSC 2821', 'NSC-2821', 'EINECS 214-490-0', 'NSC 51986', 'NSC-51986', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', 'NSC 674320', 'Fumalic acid (Ferulic acid)', '4-Hydroxy-3-methoxycinnamate', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid', 'CHEMBL32749', '3-(4-Hydroxy-3-methoxyphenyl)propenoic acid', 'NSC2821', '3-Methoxy-4-hydroxy-trans-cinnamate', 'NSC-674320', '97274-61-8', '3-methoxy-4-hydroxy-trans-cinnamic acid', '(E)-Ferulate', 'trans-Ferulic Acid (purified by sublimation)', 'Trans-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', '4-HYDROXY-3-METHOXY-D3-CINNAMIC ACID', 'FERULIC ACID (USP-RS)', 'FERULIC ACID [USP-RS]', 'CINNAMIC ACID,4-HYDROXY,3-METHOXY   FERULIC ACID', 'caffeic acid 3-methyl ether', 'ferulic acid, (E)-isomer', 'SMR000112202', '3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'DTXSID5040673', 'ferulasaure', 'Ferulicacid', 'trans-Ferulate', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', 'CCRIS 7575', 'trans-FerulicAcid', 'Ferulic acid, E-', '(E)-Coniferic acid', 'trans-4-Hydroxy-3-methoxycinnamicacid', 'Ferulic acid (M5)', 'Ferulic Acid ,(S)', 'FERULIC-ACID', 'Spectrum5_000554', 'bmse000459', 'bmse000587', 'bmse010211', 'FERULIC ACID [MI]', 'trans-Ferulic acid, 99%', 'FERULIC ACID [HSDB]', 'FERULIC ACID [INCI]', 'SCHEMBL15673', 'BSPBio_003168', 'MLS001066385', 'MLS001332483', 'MLS001332484', 'MLS002207079', 'MLS006011435', 'SPECTRUM1501017', 'trans-Ferulic acid, >=99%', 'FERULIC ACID [WHO-DD]', 'DTXCID3020673', 'DTXSID70892035', 'HMS1921D05', 'HMS2269P04', '(E)-4-Hydroxy-3-methoxycinnamate', 'trans-4-Hydroxy-3-methoxycinnamate', 'BCP21231', 'BCP21789', 'HY-N0060', 'NSC51986', 'STR00961', '(E)-4-hydroxy-3-methoxy-Cinnamate', 'TRANS-FERULIC ACID [WHO-DD]', '(E)4-hydroxy-3-methoxycinnamic acid', 'AC7905', 'BDBM50214744', 'CCG-38860', 's2300', 'AKOS000263735', 'AC-7965', 'BCP9000163', 'DB07767', 'PS-3435', 'SDCCGMLS-0066667.P001', 'trans-3-methoxy-4-hydroxycinnamic acid', '(E)-4-hydroxy-3-methoxy-Cinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)propenoate', '4-Hydroxy-3-methoxycinnamic acid, trans', 'NCGC00094889-01', 'NCGC00094889-02', 'NCGC00094889-03', 'NCGC00094889-04', '1ST40035', 'AC-10321', 'BS-17543', 'SMR004703246', 'AM20060784', 'CS-0007108', 'F1257', 'H0267', 'NS00068201', 'SW219616-1', 'EN300-16798', 'C01494', 'F-2000', 'A829775', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH)', 'Q417362', 'SR-01000765539', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoicacid', 'J-002980', 'SR-01000765539-3', 'Z56782558', '(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoic acid', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH) [DSC]', '055E203F-B305-4B7F-8CE7-F9C0C03AB609', '3986A1BE-A670-4B06-833B-E17253079FD8', 'Ferulic acid, European Pharmacopoeia (EP) Reference Standard', 'trans-Ferulic acid, certified reference material, TraceCERT(R)', 'Diethyl2-(acetamido)-2-(2-(bromomethyl)-5-nitrobenzyl)malonate', 'Ferulic acid, United States Pharmacopeia (USP) Reference Standard', 'trans-Ferulic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'Ferulic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13', 'ferulic acid (trans-4-hydroxy-3-methoxycinnamic acid)', 'Ferulic Acid, Synthetic', 'ALBB-013505', 'BBL010345', 'STK801551', '831-85-6', '24276-84-4', 'Ferulic acid (sodium)', 'Sodium ferulate', 'Sodium ferulic', 'Sodium 3-(4-hydroxy-3-methoxyphenyl)acrylate', 'ferulic acid sodium salt', 'ferulic acid sodium', 'Sodium 3-methoxy-4-hydroxycinnamate', 'OIS7F1IRQK', 'Monosodium 4-hydroxy-3-methoxycinnamate', 'FEMA NO. 3812', 'Cinnamic acid, 4-hydroxy-3-methoxy-, monosodium salt', 'Monosodium 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate', 'sodium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', '3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid monosodium salt', '151109-65-8', 'sodium (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate', 'sodium (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'UNII-OIS7F1IRQK', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, monosodium salt', 'MFCD00075727', 'Ferulicacidsodiumsalt', 'SODIUM FERULATE [INCI]', 'CHEMBL4594451', 'HY-N0060A', 'SODIUM FERULATE [WHO-DD]', 'CHEBI:114954', 'DTXSID601034731', 'BCP05695', 's4740', 'AKOS015890674', 'AC-7966', 'CCG-266691', 'CS-5275', 'AS-12205', 'sodium(E)-3-(4-hydroxy-3-methoxyphenyl)acrylate', 'Q3092716', 'SODIUM 3-METHOXY-4-HYDROXYCINNAMATE [FHFI]', 'W-200547', 'sodium (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'Coniferic acid (sodium)', 'ferulic acid', 'Ferulic acid (sodium)', '24276-84-4']"	194.057909	0.5190699999999999	missing	mcebio	pluskal_mce_1D2_M4_id
PCZOHLXUXFIOCF-BXMDZJJMSA-N	PCZOHLXUXFIOCF	CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	lovastatin	['lovastatin', '75330-75-5', 'mevinolin', 'Lovalip', 'Mevacor', 'Altoprev', 'Mevlor', 'Sivlor', 'Lovalord', 'Nergadan', 'Altocor', 'Artein', 'MK-803', 'Monacolin K', 'Cholestra', 'Closterol', 'Hipovastin', 'Lestatin', 'Lipofren', 'Lovasterol', 'Lovastin', 'Tecnolip', 'Teroltrat', '6alpha-Methylcompactin', 'Belvas', 'Colevix', 'Hipolip', 'Lipdip', 'Lipivas', 'Lozutin', 'Paschol', 'Rodatin', 'Rovacor', 'Taucor', 'Lovastatine', '6-alpha-Methylcompactin', 'Mevinacor', 'Lovastatine [French]', 'Lovastatinum [Latin]', 'Lovastatina [Spanish]', 'Lovastatinum', 'Lovastatina', 'MSD 803', 'HSDB 6534', 'UNII-9LHU78OQFD', '9LHU78OQFD', '(+)-mevinolin', 'NSC-758662', 'Lovastatin [USAN]', 'BRN 3631989', 'CCRIS 8092', 'MLS000069585', 'DTXSID5020784', 'L-154803', 'CHEBI:40303', 'Lovastatin (Standard)', 'C10AA02', 'ML-530B', '6.alpha.-Methylcompactin', 'Lovastatin (MK-803)', 'MK 803', '2beta,6alpha-Dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone', 'SMR000058779', 'DTXCID50784', '(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate', '(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate', 'EC 616-212-7', 'ADVICOR COMPONENT LOVASTATIN', 'Lovastatin [USAN:USP:INN:BAN]', '6-Methylcompactin', 'MFCD00072164', 'NSC633781', 'LOVASTATIN COMPONENT OF ADVICOR', 'Lovastatin (Mevacor)', 'Lovastatinum (Latin)', 'NSC 758662', 'NCGC00023509-03', '6 Methylcompactin', 'LOVASTATIN (MART.)', 'LOVASTATIN [MART.]', 'LOVASTATIN (USP-RS)', 'LOVASTATIN [USP-RS]', 'butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, (2S)-', 'LOVASTATIN (EP MONOGRAPH)', 'LOVASTATIN [EP MONOGRAPH]', 'Liposcler', 'LOVASTATIN (USP MONOGRAPH)', 'LOVASTATIN [USP MONOGRAPH]', '6 alpha-Methylcompactin', 'Rextat', 'Lovastatin (USAN:USP:INN:BAN)', 'Monakolin K', '(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-8-(2-((4R,6R)-4-hydroxy-2-oxo-2H-pyran-6-yl)ethyl)-3,7-dimethylnaphtyl(S)-2-methylbutyrat', '(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (S)-2-methylbutanoate', '(S)-(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate', 'Mevacor (TN)', 'SIMVASTATIN IMPURITY E (EP IMPURITY)', 'SIMVASTATIN IMPURITY E [EP IMPURITY]', 'CHEMBL503', 'Lovastatin & Primycin', 'Lovastatin (USP/INN)', 'SR-05000001880', '(1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-2-Methylbutanoic acid 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester', '(S)-2-Methylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one', '1,2,6,7,8,8a-Hexahydro-beta,delta-dihydroxy-2,6-dimethyl-8-(2-methyl-1-oxobutyoxy)-1-naphthaleneheptanoic acid delta-lactone', 'Mevinolin from Aspergillus sp.', '1cqp', 'Lovastatin,(S)', '(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '(2S)-2-METHYLBUTANOIC ACID (1S,3R,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-3,7-DIMETHYL-8-(2-((2R,4R)-TETRAHYDRO-4-HYDROXY-6-OXO-2H-PYRAN-2-YL)ETHYL)-1-NAPHTHALENYL ESTER', '(2S)-2-Methylbutanoic acid (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester', '(S)-((1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate', '[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate', 'Lovastatin- Bio-X', 'Prestwick_819', 'CAS-75330-75-5', 'Mevinolin (lovastatin)', 'LOVASTATIN [MI]', 'LOVASTATIN [INN]', 'Opera_ID_1578', 'Prestwick0_000516', 'Prestwick1_000516', 'Prestwick2_000516', 'Prestwick3_000516', 'Spectrum3_001873', 'Spectrum5_001294', 'LOVASTATIN [HSDB]', 'LOVASTATIN [VANDF]', 'SCHEMBL3136', 'LOVASTATIN [WHO-DD]', 'US9115116, lovastatin', 'BIDD:PXR0113', 'BSPBio_000471', 'BSPBio_001265', 'BSPBio_003346', '74133-25-8', 'Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-', 'cid_53232', 'MLS001055358', 'MLS006011867', 'US9353061, Lovastatina', 'BIDD:GT0749', 'DivK1c_001032', 'SPECTRUM1503977', 'SPBio_002392', 'BPBio1_000519', 'GTPL2739', 'MEGxm0_000398', 'LOVASTATIN [ORANGE BOOK]', 'SCHEMBL14227102', 'ACon0_000534', 'ACon1_000390', 'BDBM34168', 'HMS503O05', 'HY-N0504R', 'KBio1_001032', 'KBio3_002848', 'Simvastatin impurity, lovastatin-', 'Lovastatin for peak identification', 'NINDS_001032', 'HMS1569H13', 'HMS1792O07', 'HMS1923O13', 'HMS1990O07', 'HMS2089M06', 'HMS2093O03', 'HMS2096H13', 'HMS2236F07', 'HMS3039N16', 'HMS3259F10', 'HMS3268C03', 'HMS3403O07', 'HMS3412H19', 'HMS3676H19', 'HMS3713H13', 'HMS3884B03', 'Pharmakon1600-01503977', '(S)-2-Methylbutyric acid, 8-ester with (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one', '2-Methyl-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester butanoic acid', 'Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)-', 'HY-N0504', 'MK-803; LOVALIP; MEVACOR', 'Tox21_110888', 'Tox21_201475', 'Tox21_300268', 'CCG-39627', 'NSC758662', 'NSC779704', 's2061', 'AKOS005267139', 'Tox21_110888_1', 'CS-1990', 'DB00227', 'KS-1082', 'Mevinolin from Aspergillus sp., powder', 'NC00713', 'NSC-633781', 'NSC-779704', 'IDI1_001032', 'NCGC00023509-04', 'NCGC00023509-05', 'NCGC00023509-06', 'NCGC00023509-07', 'NCGC00023509-08', 'NCGC00023509-09', 'NCGC00023509-10', 'NCGC00023509-11', 'NCGC00023509-13', 'NCGC00023509-14', 'NCGC00023509-16', 'NCGC00254157-01', 'NCGC00259026-01', 'AC-13961', 'BL164644', 'Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)-', 'G226', 'SMR000673570', 'SBI-0051881.P002', 'CS-0694830', 'L0214', 'NS00000544', 'EN300-52515', 'C07074', 'D00359', 'AB00052400-17', 'AB00052400_18', 'AB00052400_19', 'Mevinolin from Aspergillus sp., >=98% (HPLC)', 'A838030', 'A838383', 'Q417740', 'SR-01000000123', 'SR-01000000123-3', 'SR-05000001880-1', 'SR-05000001880-2', 'BRD-K09416995-001-06-8', 'BRD-K09416995-001-21-7', 'Mevacor;Monacolin K;mevinolin;6-alpha-Methylcompactin', 'SIMVASTATIN IMPURITY, LOVASTATIN-(USP IMPURITY)', 'SIMVASTATIN IMPURITY, LOVASTATIN- [USP IMPURITY]', 'Z754931258', '(2S)-(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl-2-methyl butanoate', '(2S)-2-methylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester', '(S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-((3R,5R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl ester', '[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate', '[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-Hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate', '1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '8-[2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthale', 'Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-- oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-', 'BUTANOIC ACID, 2-METHYL-, 1,2,3,7,8,8A-HEXAHYDRO-3,7-DIMETHYL-8-(2-(TETRAHYDRO-4-HYDROXY-6-OXO-2H-PYRAN-2-YL)ETHYL)-1-NAPHTHALENYL ESTER, (1S-(1.ALPHA.(R*),3.ALPHA.,7.BETA.,8.BETA.(2S*,4S*),8.ALPHA..BETA.))-', 'Lovastatin (Mevinolin)', 'ACT02620', 'ALBB-027272', 'BBL024473', 'STK801953', '(S)-((1S,3R,7S,8S,8AR)-8-(2-((2R,4R)-4-HYDROXY-6-OXO-TETRAHYDRO-2H-PYRAN-2-YL)ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL) 2-METHYLBUTANOATE', 'lovastatin', 'Lovastatin', '75330-75-5']	404.256274	4.195500000000004	positive	mcebio	pluskal_mce_1D2_M4_id
RFHAOTPXVQNOHP-UHFFFAOYSA-N	RFHAOTPXVQNOHP	OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1	OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1	fluconazole	"['fluconazole', '86386-73-4', 'Diflucan', 'Triflucan', 'Biozolene', 'Elazor', 'Fluconazol', 'Biocanol', 'Zoltec', 'Fluconazolum', 'Flucazol', 'Flucostat', 'Fungata', 'difluconazole', 'Flukezol', 'Flunizol', 'Pritenzol', 'Alflucoz', 'Cryptal', 'Dimycon', 'Oxifugol', 'Baten', 'Canzol', 'Forcan', 'Mutum', 'Syscan', 'Zemyc', '2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol', '2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL', 'UK 49858', 'Flunazol', 'UK-49858', 'Alkanazole', 'Triconal', 'Fluconazolum [Latin]', 'DRG-0005', '2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol', 'Fluconazoli', 'CCRIS 7211', 'HSDB 7420', 'DIFLUCAN IN SODIUM CHLORIDE 0.9%', 'UNII-8VZV102JFY', '123631-92-5', '8VZV102JFY', 'Fluconazole in sodium chloride 0.9%', 'NSC-758661', 'Fluconazole [USAN]', 'DTXSID3020627', 'CHEBI:46081', 'DIFLUCAN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'UK-49,858', 'BAYT006267', 'BAYT-006267', '1H-1,2,4-Triazole-1-ethanol, alpha-(2,4-difluorophenyl)-alpha-(1H-1,2,4-triazol-1-ylmethyl)-', 'Fluconazole in dextrose 5% in plastic container', 'MFCD00274549', 'Zonal', 'CHEMBL106', '2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)-2-propanol', '2,4-Difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol', 'DTXCID10627', 'Fluconazole in sodium chloride 0.9% in plastic container', 'DIFLUCAN IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', '2-(2,4-Difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol', 'Fluzon (Antifungal)', 'Fluzon [Antifungal]', 'alpha-(2,4-Difluorophenyl)-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol', 'Fluconazolum (Latin)', 'NSC 758661', 'Fluconazole [USAN:USP:INN:BAN:JAN]', 'NCGC00095089-01', 'Fluconazol [Spanish]', 'Loitin', 'FLUCONAZOLE (MART.)', 'FLUCONAZOLE [MART.]', 'C13H12F2N6O', 'FLUCONAZOLE (USP-RS)', 'FLUCONAZOLE [USP-RS]', 'FLC', 'Diflazon', 'FLUCONAZOLE (EP MONOGRAPH)', 'FLUCONAZOLE [EP MONOGRAPH]', 'Fuconal', 'Trican', 'FLUCONAZOLE (USP MONOGRAPH)', 'FLUCONAZOLE [USP MONOGRAPH]', '2-(2,4-DIFLUORFENYL)-1,3-BIS(1H-1,2,4-TRIAZOOL-1-YL)PROPAAN-2-OL', 'Fluconazole (USAN:USP:INN:BAN:JAN)', 'Diflucan (TN)', 'SMR000471882', 'CAS-86386-73-4', 'FLCZ', 'Fluconazole & hGCSF', 'SR-01000765440', 'fluconazolo', 'Biozole', 'Flucoral', 'Fluconazole & MC-510,011', 'Fluconazole (f)', 'Fluconazole,(S)', 'Expel-F', 'Fluconazole- Bio-X', 'KS-1059', 'AF01 - Antifungals', 'Fluconazole in combination with MGCD290', 'Spectrum_001654', 'FLUCONAZOLE [MI]', 'Spectrum2_001607', 'Spectrum3_001912', 'Spectrum4_000090', 'Spectrum5_001277', 'FLUCONAZOLE [INN]', 'FLUCONAZOLE [JAN]', 'F0677', 'FLUCONAZOLE [HSDB]', 'MGCD290 and Fluconazole', 'FLUCONAZOLE [VANDF]', 'cid_3365', 'MG-3290 and Fluconazole', 'SCHEMBL3151', 'Fluconazole, Sodium Chloride', 'BSPBio_003504', 'FLUCONAZOLE [WHO-DD]', 'FLUCONAZOLE [WHO-IP]', 'KBioGR_000360', 'KBioSS_002134', 'MLS001066394', 'MLS001165780', 'MLS001195645', 'MLS001304713', 'MLS001306492', 'MLS006011884', 'BIDD:GT0799', 'DivK1c_001030', 'SPECTRUM1503975', 'Fluconazole in Sodium Chloride', 'SPBio_001613', 'Fluconazole (JP17/USP/INN)', 'BDBM25817', 'HMS503M21', 'KBio1_001030', 'KBio2_002134', 'KBio2_004702', 'KBio2_007270', 'KBio3_003009', 'D01AC15', 'FLUCONAZOLE [ORANGE BOOK]', 'J02AC01', 'NINDS_001030', 'HMS1922O10', 'HMS2090I20', 'HMS2093M21', 'HMS2230O22', 'HMS3259H13', 'HMS3373I19', 'HMS3654P15', 'HMS3715F21', 'HMS3748G19', 'Pharmakon1600-01503975', 'FLUCONAZOLI [WHO-IP LATIN]', 'AMY23415', 'BCP28522', 'Fluconazole 2.0 mg/ml in Methanol', 'HY-B0101', '1,2,4-triazol-1-yl)propan-2-ol', 'Tox21_111419', 'Tox21_202240', 'Tox21_300581', '2-(2,4-Difluoro-phenyl)-1,3-bis-[1,2,4]triazol-1-yl-propan-2-ol', 'AC-428', 'CCG-39065', 'DL-407', 'Fluconazole & Human recombinant granulocyte colony stimulating factor', 'NSC754343', 'NSC758661', 's1331', 'AKOS000280854', 'Tox21_111419_1', 'CS-1835', 'DB00196', 'Fluconazole, >=98% (HPLC), powder', 'NC00650', 'NSC-754343', 'IDI1_001030', 'NCGC00095089-02', 'NCGC00095089-04', 'NCGC00095089-05', 'NCGC00095089-06', 'NCGC00095089-07', 'NCGC00095089-08', 'NCGC00095089-09', 'NCGC00095089-10', 'NCGC00095089-11', 'NCGC00254412-01', 'NCGC00259789-01', '2-(2,4-difluorophenyl)-1,3-di(1H-', 'BF164466', 'Fluconazole 100 microg/mL in Acetonitrile', 'SBI-0051880.P002', 'UK-049858', 'NS00000281', 'SW199616-2', 'EN300-53634', 'C07002', 'D00322', 'AB00052399-07', 'AB00052399-08', 'AB00052399_09', 'AB00052399_10', 'A841625', 'Q411478', 'Q-201120', 'SR-01000765440-2', 'SR-01000765440-4', 'SR-01000765440-8', 'UK-49858;UK 49858;UK49858', 'BRD-K05977355-001-02-6', 'BRD-K05977355-001-09-1', 'F2173-0496', 'Z235354561', 'Fluconazole, European Pharmacopoeia (EP) Reference Standard', '2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-2-propanol', 'Fluconazole, United States Pharmacopeia (USP) Reference Standard', '2-[2,4-bis(fluoranyl)phenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol', 'Fluconazole, Pharmaceutical Secondary Standard; Certified Reference Material', ""2,4-DIFLUORO-1',1'-BIS(1H-1,2,4-TRIAZOL-1-YLMETHYL)BENZYL ALCOHOL"", 'a-(2,4-Difluorophenyl)-a-(1H-1,2,4-triazol-1- ylmethyl)-1H-1,2,4-triazole-1-ethanol', 'Fluconazole for peak identification, European Pharmacopoeia (EP) Reference Standard', '.alpha.-(2,4-Difluorophenyl)-.alpha.-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol', '1H-1,2,4-Triazole-1-ethanol, .alpha.-(2,4-difluorophenyl)-.alpha.-(1H-1,2,4-triazol-1-ylmethyl)-', '1H-1,2,4-TRIAZOLE-1-ETHANOL, 1-(2,4-DIFLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-', '2,4-difluoro-,1-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol', '2,4-Difluoro-alpha,alpha-1-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol', 'BBL005614', 'STK619301', 'FT-0626437', 'fluconazole', 'Fluconazole', '86386-73-4']"	306.104065	0.6810899999999998	both	mcebio	pluskal_mce_1D2_M4_id
WLHQHAUOOXYABV-UHFFFAOYSA-N	WLHQHAUOOXYABV	CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O	Lornoxicam	['Lornoxicam', '70374-39-9', 'Chlortenoxicam', 'Xefocam', 'Xefo', 'Lorcam', 'Lornoxicamum', 'Ro 13-9297', 'Lornoxicamum [INN-Latin]', 'Taigalor', 'Safem', 'Telos', 'Lorcam (TN)', 'CLTX', 'Lornoxicam (Xefo)', 'CCRIS 8589', 'NSC-759620', 'Ro-13-9297', '6-chloro-4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'CHEBI:31783', 'ER09126G7A', 'MFCD00866163', '6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide', 'Chlortenoxicam;Ro 13-9297;TS110', 'Ro-139297', '6-Chloro-4-hydroxy-2-methyl-N-2-pyridinyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-Dioxide', '6-chloro-4-hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', '70374-27-5', '6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxamide', 'SMR000550483', 'Lornoxicam [USAN:INN:BAN]', 'BRN 1039965', 'UNII-ER09126G7A', 'LORNOXICAM [MI]', 'LORNOXICAM [INN]', 'LORNOXICAM [JAN]', 'LORNOXICAM [USAN]', 'LORNOXICAM [MART.]', 'LORNOXICAM [WHO-DD]', 'SCHEMBL35101', 'SCHEMBL35102', '2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 6-chloro-4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '6-Chloro-4-hydroxy-2-methyl-N-2-pyridyl-2H-thieno(2,3-e)-1,2-thiazine-3-carboxamide 1,1-dioxide', 'MLS001165721', 'MLS001304721', 'MLS006010084', 'Lornoxicam (JAN/USAN/INN)', 'SCHEMBL1650239', 'CHEMBL1569487', 'CHEMBL3188235', 'Lornoxicam, >=98% (HPLC)', 'BDBM92331', 'WLHQHAUOOXYABV-UHFFFAOYSA-N', 'HMS2231B07', 'HMS3264I20', 'HMS3655N13', 'HMS3887C17', 'Pharmakon1600-01502302', 'TS110', 'BCP04666', 'HY-B0367', 'NSC759620', 's2047', 'TS 110', 'TS-110', 'AKOS000281810', 'AKOS021982478', 'AKOS026750113', 'AB07518', 'AC-4675', 'BCP9000860', 'CCG-213023', 'DB06725', 'KS-1080', 'NSC 759620', 'NCGC00246566-01', 'NCGC00346667-01', 'NCGC00346667-02', '6-chloro-4-hydroxy-2-methyl-3-(2-pyridylcarbamoyl)-2H-thieno[2,3-e]-1,2-thiazine-1,1-dioxide', 'HN-10000', 'BCP0726000036', 'FT-0630797', 'FT-0670854', 'L0239', 'NS00004372', 'SW220125-1', 'C76243', 'D01866', 'AB00876293_04', 'AB00876293_06', 'EN300-6488763', 'A836864', 'SR-01000799148', 'Q-101309', 'Q2734874', 'SR-01000799148-3', 'Z2235801980', '(3E)-6-chloro-3-[hydroxy(pyridin-2-ylamino)methylene]- 2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2] thiazin- 4 - one 1,1-dioxide', '(3e)-6-chloro-3-[hydroxyl(pyridin-2-ylamino)methylene]-2-methyl-2,3-dihydro-4h-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide', '(3Z)-6-chloranyl-2-methyl-1,1-bis(oxidanylidene)-3-[oxidanyl-(pyridin-2-ylamino)methylidene]thieno[2,3-e][1,2]thiazin-4-one', '(3Z)-6-chloro-3-[hydroxy-(2-pyridinylamino)methylidene]-2-methyl-1,1-dioxo-4-thieno[2,3-e]thiazinone', '2H-Thieno(3,2-e)-1,2-thiazine-3-carboxamide,   6-chloro-4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1|E?-thieno[2,3-e][1,2]thiazine-3-carboxamide', '6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1lambda6-thieno[2,3-e][1,2]thiazine-3-carboxamide', '6-Chloro-4-hydroxy-2-methyl-N-(2-pyridyl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-Dioxide', '6-chloro-4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide1,1-dioxide', '6-Chloro-4-hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide (Lornoxicam)', '6-Chloro-4-hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide-1,1-dioxide', '2H-THIENO[2,3-E]-1,2-THIAZINE-3-CARBOXAMIDE, 6-CHLORO-4-HYDROXY-2-METHYL-N-2-PYRIDINYL-, 1,1-DIOXIDE', 'ALBB-014101', 'STL504715', 'Chlortenoxicam; Ro 13-9297', 'Lornoxicam', 'Lornoxicam', '70374-39-9']	370.980125	1.75257	both	mcebio	pluskal_mce_1D2_M5_id
OIGNJSKKLXVSLS-VWUMJDOOSA-N	OIGNJSKKLXVSLS	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	prednisolone	['prednisolone', '50-24-8', 'Metacortandralone', 'Hydroretrocortine', 'Delta-Cortef', 'Deltacortril', 'Deltahydrocortisone', 'Codelcortone', 'Cortalone', 'Meticortelone', 'Predonine', 'Prenolone', 'Hydroretrocortin', 'Meti-Derm', 'Deltacortenol', 'Hydrodeltalone', 'Hydrodeltisone', 'Precortancyl', 'Predniliderm', 'Cotogesic', 'Decaprednil', 'Delcortol', 'Deltisilone', 'Dicortol', 'Donisolone', 'Dydeltrone', 'Erbacort', 'Erbasona', 'Estilsona', 'Fernisolone', 'Hydeltra', 'Hydeltrone', 'Lentosone', 'Paracortol', 'Paracotol', 'PRDL', 'Precortilon', 'Precortisyl', 'Prednelan', 'Prednicen', 'Predonin', 'Rolisone', 'Scherisolon', 'Sterolone', 'Cordrol', 'Prednis', 'Prelone', 'Steran', 'Sterane', 'Ulacort', 'Delta-stab', 'Fernisolone P', 'Hostacortin H', 'Ultracorten H', 'Ultracortene-H', 'Predne-Dome', 'Decortin H', 'CO-Hydeltra', 'Eazolin D', 'Di-adreson F', 'Delta F', 'Derpo PD', 'Solone', '1-Dehydrohydrocortisone', 'Fernisolone-P', 'delta(1)-Hydrocortisone', 'delta(1)-Dehydrocortisol', 'Delta-Ef-Cortelan', 'Predniretard', 'Dexa-Cortidelt hostacortin H', 'Panafcortelone', 'Prednisolona', 'Prednisolonum', 'Cotolone', '1,2-Dehydrohydrocortisone', 'delta(1)-Cortisol', 'Deltasolone', 'Supercortisol', 'Klismacort', 'Prednisolonum [INN-Latin]', 'Prednisolona [INN-Spanish]', 'Bubbli-Pred', 'delta(sup 1)-Cortisol', 'Delta(1)-dehydrohydrocortisone', '1,4-Pregnadiene-11beta,17alpha,21-triol-3,20-dione', 'Ultracortene-hydrogen', 'delta(sup 1)-Hydrocortisone', 'delta(sup 1)-Dehydrocortisol', 'CCRIS 980', '(11beta)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione', '1,4-Pregnadiene-3,20-dione-11beta,17alpha,21-triol', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione', 'K 1557', 'HSDB 3385', 'UNII-9PHQ9Y1OLM', '3,20-Dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene', '9PHQ9Y1OLM', 'delta(sup 1)-Dehydrohydrocortisone', 'NSC 9120', 'NSC-9120', 'NSC-9900', 'EINECS 200-021-7', 'delta-hydrocortisone', 'delta-dehydrocortisol', 'DELTA.1-Cortisol', 'APREDNISLON', 'BRN 1354103', 'EQUISOLON', 'VETSOLONE', 'CHEBI:8378', 'DTXSID9021184', '.DELTA.1-Cortisol', 'Prednisolone (Standard)', '11beta,17alpha,21-Trihydroxypregna-1,4-diene-3,20-dione', 'delta-dehydrohydrocortisone', 'MFCD00003649', '(+)-PREDNISOLONE', '.DELTA.1-Hydrocortisone', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one', '.DELTA.1-Dehydrocortisol', 'CHEMBL131', 'PREDNISOLONE ANHYDROUS', 'DTXCID301184', '.DELTA.1-Dehydrohydrocortisone', '.delta.-Cortef', '1-Dehydrocortisol', 'Neo-Delta-Cortef', 'NSC9120', 'EC 200-021-7', '.delta.-Stab', '4-08-00-03467 (Beilstein Handbook Reference)', 'component of Ataraxoid', 'PREDNISOLONE (EMA EPAR: VETERINARY)', 'Prednisolonum (INN-Latin)', 'component of K-Predne-Dome', 'Prednisolona (INN-Spanish)', 'PREDNISOLONE (MART.)', 'PREDNISOLONE [MART.]', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'CHLOROPTIC-P S.O.P. COMPONENT PREDNISOLONE', 'PREDNISOLONE (USP-RS)', 'PREDNISOLONE [USP-RS]', 'PREDNISOLONE COMPONENT OF CHLOROPTIC-P S.O.P.', 'PREDNISOLONE (EP MONOGRAPH)', 'PREDNISOLONE [EP MONOGRAPH]', 'PREDNISOLONE (USP MONOGRAPH)', 'PREDNISOLONE [USP MONOGRAPH]', 'SMR000718761', 'Prednisolone [INN:BAN:JAN]', 'PREDNICARBATE IMPURITY A (EP IMPURITY)', 'PREDNICARBATE IMPURITY A [EP IMPURITY]', 'HYDROCORTISONE IMPURITY A (EP IMPURITY)', 'HYDROCORTISONE IMPURITY A [EP IMPURITY]', 'METHYLPREDNISOLONE IMPURITY K (EP IMPURITY)', 'METHYLPREDNISOLONE IMPURITY K [EP IMPURITY]', 'MLS002638110', 'Pregna-1,20-dione, 11.beta.,17,21-trihydroxy-', 'Predisolone Sodium Phosphate', 'prednisolon', 'Adnisolone', 'Deltidrosol', 'Kuhlprednon', 'Lenisolone', 'Longiprednil', 'Predeltilone', 'Prednicortelone', 'Capsoid', 'Dhasolone', 'Fisopred', 'Frisolona', 'Gupisone', 'Opredsone', 'Preflam', 'Prenilone', 'Pregna-1,20-dione, 11,17,21-trihydroxy-, (11.beta.)-', 'PrednisTab', 'Delta-Phoricol', 'Lepi-Cortinolo', 'Dontisolon D', 'Predni-Coelin', 'Dacortin H', 'Delta-Diona', 'Pred-Clysma', 'Predni-Helvacort', 'Prednisolone oral', 'Meti Derm', 'Delta-F', 'CAS-50-24-8', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11beta)-', 'Linola-H-Fett N', 'NCGC00094764-01', 'Prednisolone Powder', 'Linola-H N', 'TUA', 'Prestwick_404', 'delta1-Hydrocortisone', 'Delta-Cortef (TN)', '11-beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione', 'T-Pred (Salt/Mix)', '1,4-Pregnadien-11-beta,17-alpha,21-triol-3,20-dione', '1,4-Pregnadiene-11-beta,17-alpha,21-triol-3,20-dione', '1,4-Pregnadiene-3,20-dione-11-beta,17-alpha,21-triol', 'Delta(1)Hydrocortisone', 'Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-', 'Prednisolone, >=99%', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11b)-', 'Prestwick0_000274', 'Prestwick1_000274', 'Prestwick2_000274', 'Prestwick3_000274', 'PREDNISOLONE [EP]', 'PREDNISOLONE [MI]', 'PREDNISOLONE [INN]', 'PREDNISOLONE [JAN]', 'PREDNISOLONE [HSDB]', 'SCHEMBL3233', 'K-Predne-Dome (Salt/Mix)', 'PREDNISOLONE [VANDF]', 'PREDNISONE IMPURITY B', '.DELTA.(sup 1)-Cortisol', 'BSPBio_000148', 'Delta1-dehydro-hydrocortisone', 'MLS001304083', 'MLS002154250', 'MLS002207037', 'MLS002548883', 'PREDNISOLONE [WHO-DD]', 'PREDNISOLONE [WHO-IP]', 'SPBio_002367', 'BPBio1_000164', 'GTPL2866', 'Prednisolone anhydrous Micronized', '.DELTA.(sup 1)-Hydrocortisone', 'BDBM19190', 'Prednisolone (JP17/USP/INN)', 'NSC9900', 'PREDNISOLONE [GREEN BOOK]', '.DELTA.(sup 1)-Dehydrocortisol', 'HMS1568H10', 'HMS2090J05', 'HMS2095H10', 'HMS2230P10', 'HMS3259E09', 'HMS3712H10', 'PREDNISOLONE [ORANGE BOOK]', 'PREDNISONE IMPURITY B [EP]', 'BCP09053', 'Tox21_111327', 'Tox21_201673', 'Tox21_302987', 'HY-17463R', 'LMST02030179', 'PREDNISOLONUM [WHO-IP LATIN]', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11.beta.)-', 's1737', '.DELTA.(sup 1)-Dehydrohydrocortisone', 'AKOS015894935', 'Tox21_111327_1', 'AC-1773', 'CCG-220274', 'DB00860', 'NC00473', 'Prednisolone (1.0 mg/mL in Methanol)', 'NCGC00179649-01', 'NCGC00179649-02', 'NCGC00179649-03', 'NCGC00179649-04', 'NCGC00179649-06', 'NCGC00256577-01', 'NCGC00259222-01', 'AS-13665', 'HY-17463', 'CS-0695025', 'NS00000394', 'P0637', 'EN300-53017', 'C07369', 'D00472', 'D91990', 'Prednisolone, VETRANAL(TM), analytical standard', 'A929791', 'SR-01000837502', 'Q-201616', 'SR-01000837502-2', 'BRD-K98039984-001-03-0', 'BRD-K98039984-001-06-3', 'PREDNISOLONE ACETATE IMPURITY B [EP IMPURITY]', 'Q11426176', '11beta,17,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'Prednisolone, British Pharmacopoeia (BP) Assay Standard', 'Z778141968', '11-.beta.,17,21-Trihydroxypregna-1,4-diene-3,20-dione', '11beta,17alpha,21-Trihydroxy-1,4-pregnadiene-3,20-dione', '1,4-Pregnadien-11-.beta.,17-.alpha.,21-triol-3,20-dione', '1,4-Pregnadiene-11-.beta.,17-.alpha.,21-triol-3,20-dione', '1,4-Pregnadiene-3,20-dione-11-.beta.,17-.alpha.,21-triol', 'Prednisolone, European Pharmacopoeia (EP) Reference Standard', 'Pregna-1,4-diene-3,20-dione, 11.beta.,17,21-trihydroxy-', '11,17,21-Trihydroxypregna-1,4-diene-3,20-dione, (11.beta.)-', '11-.beta.,17-.alpha.,21-Trihydroxy-1,4-pregnadiene-3,20-dione', '11-.beta.,17-.alpha.,21-Trihydroxypregna-1,4-diene-3,20-dione', '11.BETA.,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE.', '11.beta.,17.alpha.,21-Trihydroxypregna-1,4-diene-3,20-dione', 'Prednisolone, United States Pharmacopeia (USP) Reference Standard', 'Prednisolone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Prednisolone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Prednisolone, Pharmaceutical Secondary Standard; Certified Reference Material', 'PREGNA-1,4-DIENE-3,20-DIONE, 11,17,21-TRIHYDROXY-, (11.BETA)-', '(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-3,6-dien-5-one', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid;Prednisolone', '8056-11-9', '(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione', 'delta-1-Cortisol; Prednicarbate EP Imp A; Supercortisol', 'prednisolone', 'Prednisolone', '50-24-8']	360.193674	1.5576	both	mcebio	pluskal_mce_1D2_M5_id
FGXWKSZFVQUSTL-UHFFFAOYSA-N	FGXWKSZFVQUSTL	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1	domperidone	['domperidone', '57808-66-9', 'Motilium', 'Domperidona', 'Domperidonum', 'Nauzelin', 'R 33,812', 'Domperidonum [INN-Latin]', 'Domperidona [INN-Spanish]', 'R-33812', 'NSC299589', 'NSC-299589', 'KW 5338', 'KW-5338', '4-(5-Chloro-2-oxo-1-benzimidazolinyl)-1-[3-(2-oxobenzimidazolinyl)propyl]piperidine', 'EINECS 260-968-7', 'NSC-759575', '5-Chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone', 'BRN 0903774', 'DTXSID1045116', 'CHEBI:31515', 'MFCD00069256', 'UNII-5587267Z69', 'MLS000069343', 'CHEMBL219916', '2H-Benzimidazol-2-one, 5-chloro-1-(1-(3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl)-4-piperidinyl)-1,3-dihydro-', '5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Domperidon', 'DTXCID9025116', 'R33812', '5-24-02-00402 (Beilstein Handbook Reference)', '5-Chloro-1-[1-[3-(2-oxo-1-benzimidazolinyl)propyl]-4-piperidyl]-2-benzimidazolinone', '6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one', '5587267Z69', 'NSC 299589', 'NSC 759575', '5-Chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one', 'Motinorm', 'Costi', 'C22H24ClN5O2', 'Domperidonum (INN-Latin)', 'Domperidona (INN-Spanish)', 'DOMPERIDONE (MART.)', 'DOMPERIDONE [MART.]', '1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2(3H)-one', '2H-Benzimidazol-2-one, 1,3-dihydro-5-chloro-1-(1-(3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl)-4-piperidinyl)-', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one', '5-Chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one', 'DOMPERIDONE (EP MONOGRAPH)', 'DOMPERIDONE [EP MONOGRAPH]', 'Motillium', 'Motilium (TN)', 'SMR000326802', 'CAS-57808-66-9', 'Lopac-D-122', 'SR-01000003002', 'Equidone', 'Equidone Gel', 'Nauzelin OD', 'Domperidone,(S)', '5-Chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl)piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl)-piperidin-4-yl)-1,3-dihydro-benzoimidazol-2-one', '5-chloro-1-{1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one', 'Domperidone [USAN:INN:BAN:JAN]', 'Prestwick_794', 'NCI299589', 'HS-0067', 'Domperidone (Motilium)', 'Spectrum_000391', 'Opera_ID_616', 'SpecPlus_000825', 'DOMPERIDONE [MI]', 'Prestwick0_000461', 'Prestwick1_000461', 'Prestwick2_000461', 'Prestwick3_000461', 'Spectrum4_000087', 'DOMPERIDONE [INN]', 'DOMPERIDONE [JAN]', 'DOMPERIDONE [USAN]', 'Biomol-NT_000022', 'Domperidone - pharma grade', 'DOMPERIDONE [VANDF]', 'NCIStruc1_001686', 'NCIStruc2_001819', 'Lopac0_000427', 'SCHEMBL43729', 'BSPBio_002350', 'DOMPERIDONE [WHO-DD]', 'GTPL965', 'KBioGR_000354', 'KBioSS_000871', 'MLS000859942', 'MLS001306482', 'MLS002222324', 'DivK1c_006921', 'SPECTRUM2300212', 'SPBio_002501', 'BPBio1_000620', 'BPBio1_001185', 'DOMPERIDONE [GREEN BOOK]', 'Domperidone (JP17/USAN/INN)', 'KBio1_001865', 'KBio2_000871', 'KBio2_003439', 'KBio2_006007', 'A03FA03', 'FGXWKSZFVQUSTL-UHFFFAOYSA-N', 'HMS1922N04', 'HMS2089C14', 'HMS2093N22', 'HMS2096C21', 'HMS2230N18', 'HMS3261E16', 'HMS3269O13', 'HMS3370L03', 'HMS3413F15', 'HMS3656M21', 'HMS3677F15', 'HMS3713C21', 'HMS3884N19', 'Pharmakon1600-02300212', 'BCP28265', 'Domperidone 1.0 mg/ml in Methanol', 'HY-B0411', 'Tox21_110056', 'Tox21_500427', 'BDBM50241107', 'CCG-37870', 'HB1888', 'NCGC00014670', 'NSC759575', 's2461', 'AKOS005555858', 'Tox21_110056_1', 'AC-2037', 'DB01184', 'Domperidone, powder, >=98% (HPLC)', 'LP00427', 'SDCCGSBI-0050412.P004', 'NCGC00014670-01', 'NCGC00014670-02', 'NCGC00014670-03', 'NCGC00014670-04', 'NCGC00014670-05', 'NCGC00014670-06', 'NCGC00014670-07', 'NCGC00014670-08', 'NCGC00014670-09', 'NCGC00014670-10', 'NCGC00014670-11', 'NCGC00014670-12', 'NCGC00014670-13', 'NCGC00014670-14', 'NCGC00014670-16', 'NCGC00014670-17', 'NCGC00014670-28', 'NCGC00015306-01', 'NCGC00021472-02', 'NCGC00021472-03', 'NCGC00021472-04', 'NCGC00021472-05', 'NCGC00021472-06', 'NCGC00021472-07', 'NCGC00021472-08', 'NCGC00097773-01', 'NCGC00261112-01', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', 'BD164379', 'NCI60_002512', 'SMR000058969', 'SY052451', 'AB00052423', 'D4125', 'EU-0100427', 'FT-0625588', 'NS00002818', 'SW196931-3', 'C75710', 'D01745', 'AB00052423-06', 'AB00052423-07', 'AB00052423_08', 'AB00052423_09', 'EN300-7411248', 'A831618', 'L000230', 'Q424238', 'R 33812', 'SR-01000003002-2', 'SR-01000003002-4', 'SR-01000003002-7', 'W-105440', 'BRD-K38305202-001-02-6', 'BRD-K38305202-001-08-3', 'Domperidone, European Pharmacopoeia (EP) Reference Standard', '5-Chloro-1-[1-[3-(2-oxo-1-benzimidazolyl)propyl]-4-piperidyl]benzimidazol-2-one', '1H-Benzimidazol-2-ol, 5-chloro-1-[1-[3-(2-hydroxy-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-', '2H-Benzimidazol-2-one,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-', '5-Chloro-1-[1-[3-(2,3-dihydro-2-oxo -1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-d ihydro-2H-benzimidazol-2-one', '5-Chloro-1-[1-[3-(2-oxo-2,3-dihydro-1-benzoimidazolyl)propyl]-4-piperidyl]-1H-benzo[d]imidazol-2(3H)-one', '5-Chloro-1-[1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1- yl)propyl]piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one', '5-chloro-1-{1-[3-(1,3-dihydro-2-oxo-2H-benzimidazol-1-yl)propyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one', '5-Chloro-1-{1-[3-(2-hydroxy-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-2,3-dihydro-1H-benzoimidazol-2-ol', '5-Chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one(domperidone)', '6-chloro-3-[1-[3-(2-oxo-3a,7a-dihydro-3H-benzimidazol-1-yl)propyl]-4-piperidyl]-3a,7a-dihydro-1H-benzimidazol-2-one', 'DOMPERIDONE5-Chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one', 'BBL028136', 'STK622843', 'domperidone', 'Domperidone', '57808-66-9']	425.161853	4.296140000000003	positive	mcebio	pluskal_mce_1D2_M5_id
RAPZEAPATHNIPO-UHFFFAOYSA-N	RAPZEAPATHNIPO	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1	risperidone	['risperidone', '106266-06-2', 'Risperdal', 'Risperidal', 'Rispolept', 'Risperin', 'Rispolin', 'Sequinan', 'Risperdal Consta', 'Risperidal M-Tab', 'Risperidona', 'Risperidonum', 'Apexidone', 'Risperdal M-Tab', 'Spiron', 'Risperidonum [Latin]', 'R 64 766', 'Belivon', 'C23H27FN4O2', 'Perseris', 'Psychodal', 'Zophrenal', 'UNII-L6UH7ZF8HC', 'R 64766', 'R-64766', 'L6UH7ZF8HC', 'R 64,766', 'NSC-759895', 'BRN 4891881', 'RYKINDO', 'UZEDY', 'CHEBI:8871', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', 'DTXSID8045193', 'R-64-766', 'Risperidone impurity K', 'HSDB 7580', 'N05AX08', 'RCN3028', 'RCN-3028', 'CHEMBL85', 'MFCD00274576', '3-(2-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', 'R-64,766', 'LY-03004', 'DTXCID6025193', 'Risperidona [Spanish]', 'Risperidone [USAN:USP:INN:BAN]', '106266-06-2 (free base)', 'Risperidonum (Latin)', 'NSC 759895', 'NCGC00015883-05', 'CAS-106266-06-2', 'RISPERIDONE (MART.)', 'RISPERIDONE [MART.]', 'RISPERIDONE (USP-RS)', 'RISPERIDONE [USP-RS]', '3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-4h-pyrido(1,2-a)pyrimidin-4-one', '3-{2-[4-(6-FLUORO-BENZO[D]ISOXAZOL-3-YL)-PIPERIDIN-1-YL]-ETHYL}-2-METHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]PYRIMIDIN-4-ONE', '4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-', 'RISPERIDONE (EP IMPURITY)', 'RISPERIDONE [EP IMPURITY]', 'RISPERIDONE (EP MONOGRAPH)', 'RISPERIDONE (USP IMPURITY)', 'RISPERIDONE [EP MONOGRAPH]', 'RISPERIDONE [USP IMPURITY]', 'RISPERIDONE (USP MONOGRAPH)', 'RISPERIDONE [USP MONOGRAPH]', 'Risperidone (USAN:USP:INN:BAN)', 'Risperdal (TN)', '3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino]ethyl}-6,7,8,9-tetrahydro-2-methylpyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-', 'SMR000466323', 'SR-01000075399', 'Relday', 'Rispen', 'Okedi', 'Risperidone-ISM', 'Risperidone???', 'Risperidone M-tab', '3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl}-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', 'Risperidone; 4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl- (9CI); 1,2-Benzisoxazole, 4H-pyrido[1,2-a]pyrimidin-4-one deriv.; R 64766; Risperdal; Spiron', 'Risperidone- Bio-X', '3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)ethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one', 'KS-1106', 'PERSERIS KIT', 'Risperidone (Risperdal)', 'Lopac-R-118', 'RISPERIDONE [MI]', 'Prestwick0_001029', 'Prestwick1_001029', 'RISPERIDONE [INN]', 'RISPERIDONE [JAN]', 'R-118', 'RISPERIDONE [HSDB]', 'RISPERIDONE [USAN]', 'GTPL96', 'RISPERIDONE [VANDF]', 'Risperidone(R 64 766)', 'SCHEMBL27911', 'RISPERIDONE [WHO-DD]', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', 'MLS000759429', 'MLS001165758', 'MLS001424081', 'US8802672, Risperidone', 'BIDD:GT0262', 'R 62 766', 'SPBio_003078', 'Risperidone (JP17/USP/INN)', 'Risperidone, 1mg/ml in Methanol', 'RISPERIDONE [ORANGE BOOK]', 'HMS1571M19', 'HMS2051H07', 'HMS2089C22', 'HMS2098M19', 'HMS2233O11', 'HMS3373M18', 'HMS3393H07', 'HMS3657G13', 'HMS3715M19', 'HMS3887G15', 'Pharmakon1600-01506038', 'Rykindoextended-release microspheres', 'BCP08161', 'Risperidone 1.0 mg/ml in Methanol', 'Tox21_110253', 'BDBM50001885', 'CP-018', 'HB1740', 'NSC759895', 'NSC786035', 'NSC801188', 's1615', 'AKOS005577302', 'Tox21_110253_1', 'AC-1306', 'CCG-100930', 'CS-1619', 'DB00734', 'LY03004', 'NC00180', 'NSC-786035', 'NSC-801188', 'PB26023', 'Risperidone, >=98% (HPLC), powder', 'NCGC00015883-01', 'NCGC00015883-02', 'NCGC00015883-03', 'NCGC00015883-04', 'NCGC00015883-06', 'NCGC00015883-07', 'NCGC00015883-08', 'NCGC00015883-11', 'NCGC00094352-01', 'NCGC00094352-02', 'NCGC00094352-03', 'NCGC00179257-01', '1026102-43-1', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperi-dino]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]-pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 6,7,8,9-tetrahydro-3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-2-methyl-', 'BR164349', 'HY-11018', 'AB00514010', 'EU-0101074', 'FT-0631037', 'FT-0674432', 'NS00000033', 'R0087', 'SW197348-4', 'D00426', 'EN300-117259', 'AB00514010-09', 'AB00514010-11', 'AB00514010-12', 'AB00514010_13', 'AB00514010_14', 'A801409', 'L000510', 'Q412443', 'J-001555', 'SR-01000075399-2', 'SR-01000075399-8', 'BRD-K53857191-001-04-5', 'BRD-K53857191-001-10-2', 'Z1501480428', 'Risperidone, British Pharmacopoeia (BP) Reference Standard', 'Risperidone, European Pharmacopoeia (EP) Reference Standard', 'Risperidone, United States Pharmacopeia (USP) Reference Standard', 'Risperidone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Risperidone for system suitability, European Pharmacopoeia (EP) Reference Standard', '(risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one', '2-(2-(4-(benzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-7,8,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrimidin-4(6H)-one', '2-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-6,7,8,8a-tetrahydro-5H-naphthalen-1-one', '3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)ethyl)- 6,7,8,9-tetrahydro-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one', '3-(2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '3-[2-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6 fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro- 1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidiny]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-A]pyrimidin-4-one', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-me thyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;Risperidone', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[2,1-b]pyrimidin-4-one', '3-{2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-ethyl}- 6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl}-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimid-in-4-one', '3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one (Resperidone)', '3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one (risperidone)', '3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one(risperidone)', '3-{2-[4-(6-fluorobenzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 6,7,8,9-tetrahydro-3-(2-(4- (6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-2- methyl-', '4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benz-isoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-methyl-1,3-dihydro-indol-2-one(Norastemizole)', 'R64766', 'ACT04270', 'STK646402', 'risperidone', 'Risperidone', '106266-06-2']	410.211804	3.8430500000000025	positive	mcebio	pluskal_mce_1D2_M5_id
JTEDVYBZBROSJT-UHFFFAOYSA-N	JTEDVYBZBROSJT	O=C(O)CCCc1c[nH]c2ccccc12	O=C(O)CCCc1c[nH]c2ccccc12	Indole-3-butyric acid	"['Indole-3-butyric acid', '133-32-4', '3-Indolebutyric acid', '4-(1H-Indol-3-yl)butanoic acid', 'Indolebutyric acid', 'Hormodin', '1H-INDOLE-3-BUTANOIC ACID', 'Seradix', '4-indol-3-ylbutyric acid', 'Indole-3-butanoic acid', 'Jiffy grow', '4-(3-Indolyl)butyric acid', 'IBA', 'Indolbutyric acid', '4-(Indol-3-yl)butyric acid', '1H-Indole-3-butyric acid', 'Seradix 2', 'Seradix 3', 'Seradix B 2', 'Seradix B 3', 'Rhizopon AA', 'beta-Indolebutyric acid', 'Butyric acid, 4-(indolyl)-', ""Indol-3,4'-yl butyric acid"", '3-Indolylbutyric acid', 'Caswell No. 499', '3-Indolebutyric acid (IBA)', '3-Indolebutyricacid', '4-(3-Indolyl)butanoic acid', '3-Indolyl-gamma-butyric acid', 'Indole 3-butyric acid', 'CCRIS 1020', 'Indolyl-3-butyric acid', '933-32-4', 'HSDB 7214', '3-Indolebutyrate', 'NSC 3130', 'EPA Pesticide Chemical Code 046701', '.beta.-IBA', 'CHEBI:33070', '3-Indole butyric acid', 'AI3-17434', '4-(1H-Indol-3-yl)butyric acid', '4-(1H-Indol-3-yl)-butyric acid', '.beta.-Indolebutyric acid', '061SKE27JP', '3-Indolyl-.gamma.-butyric acid', 'DTXSID8032623', '.gamma.-(3-Indolyl)butyric acid', '.gamma.-(Indole-3)-butyric acid', '.gamma.-(Indol-3-yl)butyric acid', 'NSC-3130', 'MFCD00005664', '1H-Indole-3-butyrate', 'beta-Indolylbutyric acid', '1H-Indole-3-butanoate', '4-(3-Indolyl)butyric acid 100 microg/mL in Acetonitrile', 'gamma-(Indol-3-Yl)butyric acid', '3IB', 'SR-01000477768', 'EINECS 205-101-5', '4-indol-3-ylbutanoic acid', '4-Indol-3-ylbutyric acid [BSI:ISO]', 'BRN 0171120', 'Kyselina 4-indol-3-ylmaselina [Czech]', 'UNII-061SKE27JP', 'Indolebutyrate', 'Chryzopon', 'Chryzosan', 'Chryzotek', 'Oxyberon', 'Hormex', 'Kyselina 4-indol-3-ylmaselina', 'b-Indolebutyrate', '3-Iodolebutyrate', '3-Indole butyrate', 'beta-Indolebutyrate', 'Indole 3-butyrate', 'Indole-3 Butyrate', 'Indolyl-3-butyrate', '1H-Indole-3-butanoic acid (9CI)', 'Indole-3-Butrylate', 'b-Indolebutyric acid', '3-indolebutyric-acid', '3-Indolybutyric acid', '4-indol-3-ylbutyrate', 'Indole-3 Butyric acid', 'Indole-3-Butrylic acid', '4-(indolyl)- butyrate', 'Enamine_005659', '4-(3-Indolyl)butyrate', '4-(3-Indole)-butyrate', '4-(Indol-3-yl)butyrate', '.gamma.-Indolebutyric acid', '4-Indol-3-ylbutyric-acid', 'CBKinase1_000084', 'CBKinase1_012484', '4-(3-Indole)butyric acid', '4-(indolyl)- butyric acid', '4-(Indol-3)-butyric acid', '4-(3-1H-Indolyl)butyrate', 'Oprea1_093618', 'Oprea1_136608', 'SCHEMBL35884', '3-Indolebutyric acid, 98%', '4-(3-Indole)-butyric acid', 'CBDivE_001082', '5-22-03-00140 (Beilstein Handbook Reference)', 'MLS006011821', '4-(3-Indolyl)-butyric acid', 'WLN: T56 BMJ D3VQ', '.gamma.-Indole-3-butyric acid', 'CHEMBL582878', 'gamma-(Indole-3)-butyric acid', 'Indole-3-butyric acid (8CI)', 'SCHEMBL1087345', 'INDOLEBUTYRIC ACID [MI]', '4-(1H-Indol-3-yl)-butyrate', '4-(3-1H-Indolyl)butyric acid', 'DTXCID6012623', 'HMS1410B05', 'HMS3604N19', 'HMS3655J16', 'BCP00909', 'HY-N0186', 'STR04308', 'Tox21_301287', 'BBL000073', 'BDBM50129081', 's2253', 'STK246981', '4-(1H-Indol-3-yl)butanoic acid #', '[3-(3-Indolyl)propyl]carboxylic acid', 'AKOS000273851', 'AC-2855', 'BCP9000128', 'CCG-110315', 'CG-0518', 'CS-6288', 'DB02740', 'SB15075', 'IDI1_007894', '4-INDOL-3-YLBUTYRIC ACID [ISO]', 'NCGC00164296-01', 'NCGC00164296-02', 'NCGC00164296-03', 'NCGC00164296-05', 'NCGC00257530-01', '4-INDOL-3-YLBUTYRIC ACID [HSDB]', 'CAS-133-32-4', 'SMR001252209', 'Indole-3-butyric acid, >=99.0% (T)', 'DB-011205', 'AM20060321', 'I0026', 'NS00009538', 'SW219851-1', 'EN300-16684', 'A15199', 'D78109', 'I-2000', 'I-2005', 'I-2010', 'AB00375585-03', 'Q2622539', 'SR-01000477768-1', 'SR-01000477768-3', 'BRD-K43187796-237-01-5', 'Indole-3-butyric acid, Vetec(TM) reagent grade, 98%', 'Z56754864', 'F0919-1266', 'Indole-3-butyric acid, PESTANAL(R), analytical standard', '67085FE2-19DF-4524-B354-17BD9781B318', 'Indole-3-butyric acid, plant cell culture tested, BioReagent', 'Indole 3- Butyric Acid', 'ACT07009', 'ALBB-005980', 'BB 0242435', 'FT-0602391', 'FT-0691186', 'Indole-3-butyric acid', 'Indole-3-butyric acid', '133-32-4']"	203.094629	2.09207	missing	mcebio	pluskal_mce_1D2_M5_id
SOVNCTNQAWWYAQ-OQLLNIDSSA-N	SOVNCTNQAWWYAQ	CC(C)=CCCC(C)=CCOc1c2oc(=O)ccc2cc2c1occ2	CC(C)=CCC/C(C)=C/COc1c2oc(=O)ccc2cc2c1occ2	8-geranyloxypsoralen	['8-geranyloxypsoralen', '7437-55-0', 'Xanthotoxol geranyl ether', '8-Geranyloxy psoralen', '71612-25-4', '9-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one', 'CHEMBL1412710', '9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one', '9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one', '9-((3,7-Dimethylocta-2,6-dien-1-yl)-oxy)-7H-furo[3,2-g]chromen-7-one', '8-geranoxy-psoralen', '9-Geranyloxypsoralen', '(E)-9-((3,7-Dimethyl-2,6-octadienyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one', 'MLS002472920', 'SCHEMBL4538668', '8-geranyloxypsoralen, AldrichCPR', 'CHEBI:174547', 'SOVNCTNQAWWYAQ-OQLLNIDSSA-N', 'DTXSID001315117', 'HMS2268O12', 'HY-N2262', '9-((2E)-3,7-dimethylocta-2,6-dienyloxy)furano[3,2-g]chromen-2-one', 'BDBM50361381', 'MFCD03412052', '7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)-', 'AKOS016009380', '7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-', '8-Geranyloxypsoralen, analytical standard', 'NCGC00142593-01', 'NCGC00142593-02', 'MS-25150', 'PD125655', 'SMR001397031', 'CS-0019591', 'Q3599893', '9-[(2E)-3,7-dimethylocta-2,6-dienoxy]uro[3,2-g]chromen-7-one', '(E)-9-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one', '7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-', '9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-furo[3,2-g]chromen-2-one', '8-GERANOPSORALEN', '8-Geranoxypsoralen', '8-geranyloxypsoralen', '8-Geranyloxypsoralen', '7437-55-0']	338.151809	5.191340000000005	missing	mcebio	pluskal_mce_1D2_M5_id
VGGSULWDCMWZPO-ODEMIOGVSA-N	VGGSULWDCMWZPO	COc1c(C2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1	COc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1	Spinosin	"['Spinosin', '72063-39-9', '6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one', '6-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one', '6-((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one', 'flavoayamenin', ""2''-O-glycosylswertisin"", 'SCHEMBL2980651', 'CHEBI:81360', 'GTPL13281', 'DTXSID50222396', 'HMS3886F18', 'HY-N0651', 'MFCD09754430', 's9134', 'AKOS015897169', 'CCG-270216', 'AC-31296', 'BS-17968', 'CS-0009676', 'P2887', 'C17834', 'A866326', 'Q-100793', 'Q27155298', '(1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol', '4H-1-Benzopyran-4-one, 6-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-', 'Spinosin', 'Spinosin', '72063-39-9']"	608.17412	-3.1315899999999965	both	mcebio	pluskal_mce_1D2_M5_id
YIMHGPSYDOGBPI-YZCVQEKWSA-N	YIMHGPSYDOGBPI	CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12	11-Keto-beta-boswellic acid	['11-Keto-beta-boswellic acid', '17019-92-0', 'Keto-b-boswellic acid', '11-keto-beta-boswellicacid', 'UNII-0S3BIF6H0Q', '0S3BIF6H0Q', '11-Oxo-beta-boswellic acid', '11-?Keto-?beta-?boswellic acid', '11-Keto Boswellic Acid', 'BETA-BOSWELLIC ACID,11-KETO', 'CHEMBL437964', '(3alpha,4beta)-3-Hydroxy-11-oxours-12-en-23-oic acid', '(4R)-3alpha-hydroxy-11-oxo-urs-12-en-23-oic acid', '3alpha-Hydroxy-11-oxours-12-en-24-oic acid', '11-Oxo-.beta.-boswellic acid', '11-Keto-.beta.-boswellic acid', '3.alpha.-Hydroxy-11-oxours-12-en-24-oic acid', '11-Oxo-b-boswellic acid', '11-Keto-b-boswellic acid', '11-Keto beta-Boswellic Acid', 'SCHEMBL4388405', 'DTXSID401313244', 'HY-N2056', 'BDBM50241261', 'MFCD06656312', '4-Trifluoromethylbenzylsulfonylchloride', 'AKOS037514519', 'LMPR0106180008', 'MS-28710', 'PD125596', '3a-Hydroxy-11-oxo-12-ursen-24-oic acid', 'CS-0018545', '11-KETO-.BETA.-BOSWELLIC ACID [DSC]', '11-Keto-beta-boswellic acid, analytical standard', 'Q27237166', '3-Hydroxy-11-oxo-(3alpha,4beta)-Urs-12-en-23-oic acid', 'Urs-12-en-24-oic acid, 3alpha-hydroxy-11-oxo- (8CI)', '(3.ALPHA.,4.BETA.)-3-HYDROXY-11-OXOURS-12-EN-23-OIC ACID', '11-KETO-beta-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA)', '11-KETO-.BETA.-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA) [DSC]', '(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid', '11-\u200bKeto-\u200bbeta-\u200bboswellic acid', '11-Keto-β-boswellic acid', '11-Keto-beta-boswellic acid', '11-\u200bKeto-\u200bbeta-\u200bboswellic acid', '17019-92-0']	470.33961	6.268500000000008	positive	mcebio	pluskal_mce_1D2_M5_id
CEBMEQPREMCWOL-UHFFFAOYSA-N	CEBMEQPREMCWOL	Fc1cccc(-n2cnc3c(NCc4nc5c(ccc(F)c5F)[nH]4)nc(N4CCOCC4)nc32)c1	Fc1cccc(-n2cnc3c(NCc4nc5c(ccc(F)c5F)[nH]4)nc(N4CCOCC4)nc32)c1	SR-3029	['SR-3029', '1454585-06-8', 'N-((6,7-Difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(3-fluorophenyl)-2-morpholino-9H-purin-6-amine', 'SR 3029', '(6,7-Difluoro-1H-benzoimidazol-2-ylmethyl)-[9-(3-fluoro-phenyl)-2-morpholin-4-yl-9H-purin-6-yl]-amine', 'CHEMBL4211454', 'N-[(6,7-difluoro-1H-1,3-benzodiazol-2-yl)methyl]-9-(3-fluorophenyl)-2-(morpholin-4-yl)-9H-purin-6-amine', 'N-((4,5-difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(3-fluorophenyl)-2-morpholino-9H-purin-6-amine', 'N-[(4,5-difluoro-1H-1,3-benzodiazol-2-yl)methyl]-9-(3-fluorophenyl)-2-(morpholin-4-yl)purin-6-amine', 'SCHEMBL15243359', 'SCHEMBL17132207', 'BCP20656', 'EX-A2442', 'BDBM50454220', 'MFCD30187527', 's6544', 'SR3029', 'AKOS030238854', 'AKOS030526553', 'CS-5672', 'AC-36072', 'MS-28935', 'N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine', 'DS-017748', 'HY-100011', 'K0E', 'SR-3029', 'SR-3029', '1454585-06-8']	480.163392	1.6950199999999995	both	mcebio	pluskal_mce_1D2_M5_id
TXQKSMSLZVKQBI-UHFFFAOYSA-N	TXQKSMSLZVKQBI	O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1	O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1	Skf 89976A	['Skf 89976A', '85375-85-5', 'SKF89976A', '1-(4,4-diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid', 'N-(4,4-Diphenyl-3-butenyl)nipecotic acid', 'N-(4,4-Diphenyl-3-butenyl)homo-beta-proline', 'CHEMBL38686', '1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid', '3-Piperidinecarboxylic acid, 1-(4,4-diphenyl-3-buten-1-yl)-', '85375-15-1(SKF89976A)', 'CHEMBL543557', 'SK&F 89976', 'SK&F 100561', 'Biomol-NT_000246', 'SKF-89976', '1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid', 'Lopac0_001151', 'SCHEMBL676998', 'BPBio1_000881', 'GTPL4705', 'CHEBI:91734', '3-Piperidinecarboxylic acid, 1-(4,4-diphenyl-3-butenyl)-', 'DTXSID101005836', 'HMS3742G07', 'BDBM50003634', 'BDBM50047910', 'CCG-205225', 'SDCCGSBI-0051118.P002', 'NCGC00015977-02', 'NCGC00015977-03', 'NCGC00015977-04', 'NCGC00015977-05', 'NCGC00024987-02', 'NCGC00024987-03', 'BRD-A49046702-001-01-2', 'BRD-A49046702-003-03-4', 'Q15427858', 'n-(4,4-diphenyl-3-butenyl)-3-piperidinecarboxylic acid', '1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid; hydrochloride', '85375-15-1', 'SKF89976A (hydrochloride)', 'SKF 89976A hydrochloride', '1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride', 'SKF-89976A', '1-(4,4-Diphenyl-3-butenyl)-3-piperidinecarboxylic acid hydrochloride', 'C22H26ClNO2', 'SKF-89976A Hydrochloride', 'SKF 89976A HCl', 'SKF 89976', '1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid hydrochloride', 'd,l-SKF 89976A;SKF89976;SKF-89976', '1-(4,4-DIPHENYL-3-BUTENYL)-3-PIPERIDINECARBOXYLICACIDHYDROCHLORIDE', 'SMR000326919', 'SR-01000076217', 'C22H25NO2.HCl', 'EU-0101151', 'SKF-89976AHydrochloride', 'MLS000860061', 'MLS006010709', 'd,l-SKF89976A hydrochloride', 'SCHEMBL10964540', 'DTXSID60426065', 'HMS3412G03', 'HMS3676G03', 'BCP02921', 'EX-A6069', 'SK&F-89976A', 'Tox21_501151', 'HB0976', 'AKOS016008496', 'CS-6040', 'HY-100228A', 'LP01151', 'NCGC00094414-01', 'NCGC00261836-01', 'AC-27756', 'AS-76813', 'BCP0726000297', 'SKF-89976A, >98% (HPLC), solid', 'F85471', 'S 9066', 'A846230', 'SR-01000076217-1', 'SR-01000076217-3', '1-(4,4-Diphenyl-3-Butenyl)-3-Piperidinecarboxylic Acid HCl', '1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid HCl', '1-(4,4-Diphenyl-3-buten-1-yl)-3-piperidinecarboxylic acid hydrochloride', '1-(4,4-diphenyl-3-butenyl)-3-piperidine carboxylic acid hydrochloride', '1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride', '1-(4,4-diphenyl-3-butenyl)-3-piperidinecarboxylic acid hydrochloride;SKF 89976A HCl', '1-(4,4-diphenyl-3-butenyl)-3-piperidinecarboxylic acid hydrochloride?SKF 89976A HCl', 'Skf 89976A', 'SKF89976A (hydrochloride)', '85375-15-1']	335.188529	4.195580000000004	positive	mcebio	pluskal_mce_1D2_M5_id
QKEDJCCCNZWOBS-SGOPFIAHSA-N	QKEDJCCCNZWOBS	C=C(C)C(CC=C(C)C)Cc1c2OC(c3c(O)cc(O)cc3)C(O)C(=O)c2c(OC)cc1O	C=C(C)[C@H](CC=C(C)C)Cc1c2O[C@H](c3c(O)cc(O)cc3)[C@@H](O)C(=O)c2c(OC)cc1O	Kushenol I	['Kushenol I', 'KushenolI', '99119-69-4', 'DTXSID80243958', '(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one', '(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one', 'HY-N2286', 'AKOS032946014', 'MS-28270', '1ST165710', 'CS-0019614', '(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one', 'Kushenol I', 'Kushenol I', '99119-69-4']	454.199153	2.10422	both	mcebio	pluskal_mce_1D2_M6_id
LPXQRXLUHJKZIE-UHFFFAOYSA-N	LPXQRXLUHJKZIE	Nc1nc(=O)c2n[nH][nH]c-2n1	Nc1nc(=O)c2n[nH][nH]c-2n1	134-58-7	['134-58-7', '8-Azaguanine', 'Azaguanine-8', 'Guanazolo', 'Azaguanine', 'Pathocidin', 'Pathocidine', 'Guanazol', 'Triazologuanine', 'Azan', '8 AG', 'NSC-749', 'SK 1150', '5-Amino-1H-v-triazolo(d)pyrimidin-7-ol', 'SF-337', 'AZG', '5-Amino-7-hydroxy-1H-v-triazolo(d)pyrimidine', 'C4H4N6O', '5-Amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one', 'CHEBI:63486', '5-Amino-1,6-dihydro-7H-v-triazolo(4,5-d)pyrimidin-7-one', '5-Amino-1,4-dihydro-7H-1,2,3-triazolo(4,5-d)pyrimidin-7-one', '5-Amino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol', 'NSC 223526', 'NSC749', 'B-28', '5-amino-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one', '7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 5-amino-1,4-dihydro-', '5-amino-1H-triazolo[4,5-d]pyrimidin-7-ol', 'AZAGUANINE,8', 'v-Triazolo(4,5-d)pyrimidin-7-ol, 5-amino-', 'MFCD00056937', '5-amino-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one', 'MLS001074752', '1850358-61-0', '3-amino-2,4,7,8,9-pentazabicyclo[4.3.0]nona-1,3,6-trien-5-one', '5-Amino-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', '7H-1,2,3-Triazolo(4,5-d)pyrimidin-7-one, 5-amino-1,4-dihydro-', 'NSC223526', 'NSC-223526', '5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL', 'SMR000112575', '7H-v-Triazolo(4,5-d)pyrimidin-7-one, 5-amino-1,6-dihydro-', '5-Amino-1H-triazolo(4,5-d)pyrimidin-7-ol', 'Q150359I72', 'v-Triazolo[4, 5-amino-', '5-Amino-1H-[1,2,3]triazolo-[4,5-d]pyrimidin-7(6H)-one', 'WLN: T56 BNNM FVM INJ HZ', '5-AMINO-3,6-DIHYDRO-(1,2,3)TRIAZOLO(4,5-D)PYRIMIDIN-7-ONE', '7H-v-Triazolo[4, 5-amino-1,6-dihydro-', 'CCRIS 2758', '2-Amino-6-hydroxy-8-azapurine', 'NSC 749', 'EINECS 205-148-1', '5-AMINO-2,3-DIHYDROTRIAZOLO(4,5-D)PYRIMIDIN-7-ONE', '7H-1,3-Triazolo[4,5-d]pyrimidin-7-one, 5-amino-1,4-dihydro-', 'AI3-25015', '8-azaguanin', 'Azaguanine, 8', 'Prestwick_40', 'UNII-Q150359I72', '8AZAG', 'Prestwick0_000001', 'Prestwick1_000001', 'Prestwick2_000001', 'Prestwick3_000001', 'Epitope ID:167837', 'NCIMech_000065', 'cid_8646', '8-AZAGUANINE [MI]', 'Oprea1_163604', 'Oprea1_695327', 'Oprea1_862850', 'SCHEMBL26816', 'BSPBio_000001', 'SPBio_001922', 'BPBio1_000003', 'CHEMBL374107', 'DTXSID0074508', 'SCHEMBL16056969', 'BDBM96998', 'HMS1568A03', 'HMS2095A03', 'HMS2269M18', 'HMS3652J09', 'HMS3712A03', 'ML068', '5-imino-4,6-dihydro-3H-1,2,3-triazolo[5,4-d]pyrimidin-7-one', '7H-1,2,3-Triazolo(4,5-d)pyrimidinone, 5-amino-1,4-dihydro-', 'ALBB-023426', 'HY-B1468', 'BDBM50465709', 'CCG-35353', 's4194', 'STK961684', 'AKOS002271137', 'AKOS003382261', 'AKOS006223655', 'AKOS015854480', 'AKOS026750385', 'CCG-220001', 'DB01667', 's11846', 'NCGC00016399-01', 'NCGC00016399-03', 'NCGC00188264-01', 'DS-16103', 'NCI60_041639', 'SY052313', 'A0625', 'CS-0013169', 'CS-0513856', 'FT-0621501', 'SW196356-3', 'A16415', '2-(2,4-dimethylphenoxy)acetic acid;Azaguanine-8', 'A806807', 'AP-770/40205766', 'SR-01000763820', '5-amino-3,6-dihydrotriazolo[4,5-d]pyrimidin-7-one', 'Q-200564', 'Q4644262', 'SR-01000763820-2', '3H-1,2,3-triazolo[4,5-d]pyrimidin-7-ol, 5-amino-', '5-Amino-2H-[1,2,3]triazolo[4,5-d]pyrimidin-7(3H)-one', '5-amino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one', '5-amino-2H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', '5-azanyl-2,3-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', '{7H-v-Triazolo[4,5-d]pyrimidin-7-one,} 5-amino-1, 6-dihydro-', '5-Amino-1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', '5-Amino-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one #', '7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one, 5-amino-3,6-dihydro-', '{7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one,} 5-amino-1,4-dihydro-', '5-imino-3,4,5,6-tetrahydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', '8-Azaguanine, Hybri-Max(TM), gamma-irradiated, powder, BioXtra, suitable for hybridoma', '134-58-7', '8-Azaguanine', '134-58-7']	152.044659	-1.28574	positive	mcebio	pluskal_mce_1D2_M6_id
YJGVMLPVUAXIQN-XVVDYKMHSA-N	YJGVMLPVUAXIQN	COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC	COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	podophyllotoxin	"['podophyllotoxin', 'Podofilox', '518-28-5', 'Condylox', 'Condyline', '(-)-Podophyllotoxin', 'Podophyllotoxin 7', 'Podophyllinic acid lactone', 'Wartec', 'Warticon', 'Podofilm', 'Podofilox [USAN]', 'Podophilox', 'CCRIS 565', 'HSDB 7238', 'EINECS 208-250-4', 'NSC 24818', 'NSC-24818', 'DTXSID3045645', 'UNII-L36H50F353', 'CHEBI:50305', 'AI3-50456', 'NSC24818', 'CHEMBL61', 'MFCD00075290', '(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one', '(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one', 'L36H50F353', 'MLS000069495', ""(5R,5aR,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one"", ""(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one"", ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-"", 'DTXCID1025645', 'Podofilox (USAN)', 'NCGC00022001-05', 'Podophyllum', 'SMR000059121', ""(5R,5aR,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one"", '(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one', ""(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", 'Podocon-25', 'PODOPHYLLOTOXIN (MART.)', 'PODOPHYLLOTOXIN [MART.]', 'PODOPHYLLOTOXIN (EP MONOGRAPH)', 'PODOPHYLLOTOXIN [EP MONOGRAPH]', ""9-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5ah)-one"", 'SR-05000001749', 'MLS002702981', 'Podofillina', 'Podophylotoxin', 'Mayapple isolate', 'Condylox (TN)', ""(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6(5aH)-one"", ""9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO(3',4':6,7)NAPHTHO(2,3-D)(1,3)DIOXOL-6(5AH)-ONE"", 'CAS-518-28-5', 'Podophyllotoxin,(S)', 'Prestwick_1018', 'Podofillina [Italian]', 'Podophyllotoxin (BAN)', 'Podophyllotoxin, 95%', 'Spectrum_000199', 'PODOFILOX [HSDB]', 'Opera_ID_1397', 'Prestwick0_000782', 'Prestwick1_000782', 'Prestwick2_000782', 'Prestwick3_000782', 'Spectrum2_000878', 'Spectrum4_000592', 'Spectrum5_001368', 'PODOFILOX [VANDF]', 'UPCMLD-DP035', 'PODOPHYLLOTOXIN [MI]', 'SCHEMBL42243', 'BSPBio_000884', 'BSPBio_002352', 'KBioGR_001084', 'KBioSS_000679', 'MLS001148204', 'MLS002172467', 'MLS006010754', 'MLS006011412', 'BIDD:GT0123', 'DivK1c_000292', 'UNII-16902YVY2B', 'SPBio_000955', 'SPBio_002823', 'BPBio1_000974', 'CCRIS 4391', 'PODOFILOX [ORANGE BOOK]', 'PODOPHYLLOTOXIN [WHO-DD]', 'UPCMLD-DP035:001', 'UPCMLD-DP035:002', 'BCBcMAP01_000165', 'HMS500O14', 'KBio1_000292', 'KBio2_000679', 'KBio2_003247', 'KBio2_005815', 'AMY2648', 'NINDS_000292', '16902YVY2B', 'HMS1570M06', 'HMS2093P16', 'HMS2097M06', 'HMS2235A23', 'HMS3259J19', 'HMS3714M06', 'Pharmakon1600-02300332', 'BCP24085', ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-, (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.,9.ALPHA.))-"", 'Podophyllotoxin, analytical standard', 'EINECS 232-546-2', 'Tox21_110874', 'Tox21_202922', 'B18-5C', 'BBL033695', 'BDBM50035218', 'CCG-39894', 'NSC759591', 'STK801918', 'AKOS000265559', 'Tox21_110874_1', 'AC-1656', 'CS-1185', 'DB01179', 'KS-1281', 'NC00675', 'ND-1185', 'NSC-759591', 'SDCCGMLS-0066888.P001', 'IDI1_000292', 'SMP1_000243', 'NCGC00022001-03', 'NCGC00022001-07', 'NCGC00022001-08', 'NCGC00022001-09', 'NCGC00022001-10', 'NCGC00022001-11', 'NCGC00022001-13', 'NCGC00022001-14', 'NCGC00260468-01', ""(5R,9R,5aR,8aR)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,9,5a,8a-pentahydro-2H -isobenzofurano[5',6'-2,1]benzo[4,5-d]1,3-dioxolan-6-one"", ""1,3,3a,4,9,9a-Hexahydro-9-hydroxy-6,7-(methylenedioxy)-4-(3',4',5'-trimethoxyphenyl)benz(f)isobenzofuran-3-one"", 'HY-15552', 'NCI60_001981', 'RD4-6269', '1ST000573', 'NS00094687', 'P1771', 'EN300-52746', 'D05529', 'P-6980', 'A828801', 'Q421193', 'SR-01000003030', 'SR-01000003030-3', 'SR-05000001749-1', 'SR-05000001749-2', 'BRD-K47869605-001-05-6', 'BRD-K47869605-001-18-9', 'Z759291658', '(5R,5aR,8aR,9R)-5,8,8a,9-tetrahydro-9-hdroxy-5-(3,4,5-trimethoxyphenyl)furo-', '(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0?,?.0??,??]hexadeca-1(9),2,7-trien-12-one', '(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one', '(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one', '(5R,5aR,8aR,9R)-5-oxidanyl-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one', ""1-hydroxy-2-hydroxymethyl-6,7-methylenedioxy-4-(3',4',5'-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthal ene-3-carboxylic acid lactone"", '11016-28-7', ""5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]"", ""Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]-"", 'Naphtho[2,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl-, .gamma.-lactone', ""(5R,5aR,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho[2,3-d]-1,3-dioxol-6(5aH)-one"", 'ALBB-020906', ""furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9R)-"", 'podophyllotoxin', 'Podofilox', '518-28-5']"	414.131468	-0.0669799999999991	both	mcebio	pluskal_mce_1D2_M6_id
NGSWKAQJJWESNS-ZZXKWVIFSA-N	NGSWKAQJJWESNS	O=C(O)C=Cc1ccc(O)cc1	O=C(O)/C=C/c1ccc(O)cc1	p-coumaric acid	"['p-coumaric acid', '4-Hydroxycinnamic acid', '501-98-4', 'p-Hydroxycinnamic acid', 'trans-4-Hydroxycinnamic acid', '4-Coumaric acid', '7400-08-0', 'trans-p-Coumaric acid', 'p-Cumaric acid', 'p-Hydroxy-cinnamic acid', '3-(4-hydroxyphenyl)acrylic acid', 'Para-Coumaric acid', 'Naringeninic acid', 'Hydroxycinnamic acid', '(E)-p-Coumaric acid', 'trans-4-coumaric acid', 'trans-p-Coumarinic acid', '(E)-3-(4-Hydroxyphenyl)acrylic acid', 'Cinnamic acid, p-hydroxy-', '(E)-p-Hydroxycinnamic acid', ""4'-hydroxycinnamic acid"", 'trans-p-Hydroxycinnamic acid', '2-propenoic acid, 3-(4-hydroxyphenyl)-, (2E)-', 'p-Hydroxyphenylacrylic acid', '3-(4-Hydroxyphenyl)-2-propenoic acid', '(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid', '4-coumarate', 'Cinnamic acid, p-hydroxy-, (E)-', 'trans-p-Hydroxycinnamate', '2-Propenoic acid, 3-(4-hydroxyphenyl)-', '(E)-3-(4-Hydroxyphenyl)-2-propenoic acid', '(E)-3-(4-hydroxyphenyl)prop-2-enoic acid', '4-Hydroxycinnamate', '(2E)-3-(4-hydroxyphenyl)acrylic acid', 'beta-(4-Hydroxyphenyl)acrylic acid', 'NSC 59260', 'trans-4-hydroxycinnamate', 'UNII-IBS9D1EU3J', 'IBS9D1EU3J', 'EINECS 231-000-0', 'Para coumaric acid', '(E)-4-hydroxycinnamic acid', '3-(4-hydroxyphenyl)prop-2-enoic acid', 'NSC 674321', 'p-coumarate', '2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)-', 'BRN 2207381', 'BRN 2207383', 'CHEBI:32374', 'ORISTAR PCA', 'parahydroxycinnamic acid', 'MFCD00004399', 'NSC-59260', 'NSC-674321', '4-hydroxy cinnamic acid', 'CHEMBL66879', 'PARA HYDROXYCINNAMIC ACID', '1261170-80-2', 'beta-[4-Hydroxyphenyl]acrylic acid', '0-10-00-00297 (Beilstein Handbook Reference)', '4-10-00-01005 (Beilstein Handbook Reference)', 'NSC674321', 'trans-p-coumarate', 'Dehydroepiandrosterone-[D6] (CertiMass solution)', '3-(4-hydroxyphenyl)acrylate', '.beta.-[4-Hydroxyphenyl]acrylic acid', 'trans-HPPA', '(E)-3-[4-hydroxyphenyl]-2-propenoic acid', '4-coumaric acid, (E)-isomer', '4-Hydroxycinnamicacid', 'trans-p-Cumaric Acid', '4-Hydroxycinamic acid', '.BETA.-(4-HYDROXYPHENYL)ACRYLIC ACID', '2-Propenoic acid, 3-(4-hydroxyphenyl)-, (Z)-', 'CHEBI:36090', 'hydroxycinnamate', 'Para coumarate', 'p-coumaric-acid', 'Para-Coumarate', 'p-Cumarate', 'naringeninic-acid', 'p-Hydroxycinnamate', '4qem', 'Coumaric acid, p-', ""4'-Hydroxycinnamate"", '4-Hydroxy cinnamate', 'p-Coumaric acid,trans', 'p-Coumaric acid 98%', '4f8j', 'p-Coumaric acid, trans', '4-Hydroxyphenylpropenoate', '(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid', ""trans-3-(4'-hydroxyphenyl)-2-propenoic acid"", 'bmse000150', 'bmse000591', 'bmse010208', 'trans-4-HydroxycinnamicAcid', 'b-[4-Hydroxyphenyl]acrylate', 'SCHEMBL39106', 'p-hydroxycinnamic acid (M4)', 'MLS001066419', 'p-Hydroxycinnamic acid, trans', 'P-COUMARIC ACID [MI]', 'beta-[4-Hydroxyphenyl]acrylate', 'BDBM4374', 'GTPL5787', 'SODIUM2,4-PENTANEDIONATE', 'b-[4-Hydroxyphenyl]acrylic acid', 'trans-p-HydroxyzimtsA currencyure', 'DTXSID30901076', 'P-COUMARIC ACID [WHO-DD]', 'HMS1409E10', '3-(4-Hydroxyphenyl)-2-propenoate', 'HYDROXYCINNAMIC ACID [INCI]', 'BCP22803', 'HY-N2391', 'NSC59260', 'STR06515', '4-HYDROXYPHENYLPROPENOIC ACID', 'Cinnamic acid, 4-hydroxy-, trans-', 'AC7957', 'CK2547', 's4759', 's9564', 'AKOS000120685', 'p-Coumaric acid;p-Hydroxycinnamic acid', 'BCP9001042', 'CCG-266309', 'CS-W020394', 'DB04066', 'p-Coumaric acid, >=98.0% (HPLC)', '(E)-3-(4-hydroxyphenyl)prop-2-enoate', 'NCGC00246974-01', '1ST40051', '50940-26-6', 'AC-10318', 'AC-34130', 'AC-34133', 'AS-12000', 'BP-13278', 'SMR000112201', '(E)-3-(4-hydroxyphenyl)prop-2-enoicacid', 'trans-p-Coumaric acid, analytical standard', 'AM20050138', 'NS00068187', 'EN300-17292', 'A19490', 'C00811', 'Q99374', '(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid #', 'A828008', 'AE-562/40414679', 'trans-p-Coumaric acid 1000 microg/mL in Acetone', 'Q-100560', 'W-104438', 'Z56911963', '0C1BFF2D-2CF7-4FC1-9F76-3268C2C7F783', 'F2191-0188', 'p-Coumaric acid, primary pharmaceutical reference standard', '(E)-3-(4-hydroxyphenyl)prop-2-enoate;Trans-4-Hydroxycinnamic Acid', 'InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3', 'BBL012226', 'STL163567', 'A14559', 'p-coumaric acid', 'p-Coumaric acid', '501-98-4']"	164.047344	0.97288	negative	mcebio	pluskal_mce_1D2_M6_id
IIXWYSCJSQVBQM-LLVKDONJSA-N	IIXWYSCJSQVBQM	CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2	C[C@H]1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2	Lorlatinib	['Lorlatinib', '1454846-35-5', 'PF-06463922', 'Loratinib', 'Lorbrena', 'Lorviqua', 'lorlatinibum', 'PF06463922', 'PF 06463922', 'UNII-OSP71S83EU', 'OSP71S83EU', 'PFE-PKIS 10', 'PF06463922(Lorlatinib)', 'CHEMBL3286830', 'CHEBI:143117', '(10R)-7-amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-2H-4,8-methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile', '2H-4,8-Methenopyrazolo(4,3-H)(2,5,11)benzoxadiazacyclotetradecine-3-carbonitrile, 7-amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-, (10R)-', '7-Amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecine-3-carbonitrile', '(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile', '(R)-26-Amino-55-fluoro-11,4,7-trimethyl-6-oxo-11H-3-oxa-7-aza-2(3,5)-pyridina-1(4,3)-pyrazola-5(1,2)-benzenacyclooctaphane-15-carbonitrile', '2H-4,8-Methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, 7-amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-, (10R)-', '(10r)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2h-8,4-(Metheno)pyrazolo(4,3-H)(2,5,11)benzoxadiazacyclotetradecine-3-Carbonitrile', '(10r)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecine-3-Carbonitrile', 'Lorlatinib (PF-06463922)', '4cli', '4clj', 'Lorbrena (TN)', '(10R)-7-Amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-4,8-methenopyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecine-3-carbonitrile', '(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-4,8-methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile', 'LORLATINIB [MI]', 'LORLATINIB [INN]', 'LORLATINIB [JAN]', 'Lorlatinib [USAN:INN]', 'LORLATINIB [USAN]', 'PF-6463922', 'LORLATINIB [WHO-DD]', 'Lorlatinib (JAN/USAN/INN)', 'GTPL7476', 'LORLATINIB [ORANGE BOOK]', 'SCHEMBL15261807', 'AMY3295', 'EX-A828', 'DTXSID201027944', '(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetraazatetracyclo[16.3.1.0(2),?.0(1)?,(1)?]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile', 'BCP10287', 'BDBM50018830', 'MFCD28144520', 'NSC780108', 'NSC800990', 's7536', 'AKOS027250753', 'CCG-268718', 'CS-3983', 'DB12130', 'NSC-780108', 'NSC-800990', 'NCGC00386417-02', 'NCGC00386417-13', 'NCGC00386417-15', 'AC-30881', 'HY-12215', 'NS00073142', 'D11012', 'A857523', 'J-690185', 'Q27285820', '(10R)-7-AMINO-12-FLUORO-2,10,16-TRIMETHYL-15-OXO-10,15,16,17-TETRAHYDRO-2H-4,8- METHENOPYRAZOLO(4,3-H)(2,5,11)BENZOXADIAZACYCLOTETRADECINE-3-CARBONITRILE', 'C21H19FN6O2', 'PF-06463922  Lorlatinib', 'A14207', 'Lorlatinib', 'Lorlatinib', '1454846-35-5']	406.155352	1.3587999999999996	positive	mcebio	pluskal_mce_1D2_M6_id
ONIQOQHATWINJY-UHFFFAOYSA-N	ONIQOQHATWINJY	COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC	COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC	Cabozantinib	"['Cabozantinib', '849217-68-1', 'XL184', 'Cometriq', 'XL-184', 'XL 184', 'BMS-907351', 'XL-184 free base', 'BMS 907351', 'Cabozantinib (XL184, BMS-907351)', 'CHEBI:72317', 'XL184 cpd', 'UNII-1C39JW444G', 'Cabozantinib [USAN]', '1C39JW444G', 'BMS-907351 FREE BASE', 'DTXSID10233968', 'MFCD20926324', ""n-(4-((6,7-dimethoxy-4-quinolinyl)oxy)phenyl)-n'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", 'Cabozantinib (USAN)', ""N'-[4-[(6,7-DIMETHOXY-4-QUINOLINYL)OXY]PHENYL]-N-(4-FLUOROPHENYL)-1,1-CYCLOPROPANEDICARBOXAMIDE"", 'XL-184 (Cabozantinib,BMS907351)', 'Cabometyx (TN)', 'Cometriq (TN)', ""1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""1,1-CYCLOPROPANEDICARBOXAMIDE, N'-(4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N-(4-FLUOROPHENYL)-"", ""1,1-CYCLOPROPANEDICARBOXAMIDE, N-(4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N'-(4-FLUOROPHENYL)-"", ""N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", ""N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib [USAN:INN]', 'cabozantinibum', 'Carbozantinib', ""N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib (free base)', 'CABOZANTINIB [MI]', 'Cabozantinib (XL-184)', 'CABOZANTINIB [INN]', 'CABOZANTINIB [VANDF]', 'CABOZANTINIB [WHO-DD]', 'SCHEMBL360795', 'GTPL5887', 'Cabozantinib (BMS-907351)', 'CHEMBL2105717', 'DTXCID40156459', 'EX-A075', 'L01XE26', 'BCPP000308', 'HMS3654G06', 'XL-184 free base (Cabozantinib)', 'BCP02591', '849217-68-1 (free base)', 'BDBM50021574', 'NSC761068', 'NSC800066', 's1119', 'AKOS025142112', 'BCP9000470', 'CCG-264678', 'CS-0278', 'DB08875', 'NSC-761068', 'NSC-800066', 'SB20062', 'XL-184,Cabozantinib, BMS-907351', 'NCGC00263164-01', 'NCGC00263164-14', 'NCGC00263164-17', 'AC-25082', 'AS-16277', 'HY-13016', ""N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1- dicarboxamide"", 'SY097158', 'NS00020240', 'SW218093-3', 'D10062', 'AB01565831_02', 'Q795057', 'SR-01000941569', 'J-523016', 'SR-01000941569-1', 'BRD-K51544265-001-01-8', ""1,1-Cyclopropanedicarboxamide, N'-(4-((6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4- fluorophenyl)-"", 'cyclopropane-1,1-dicarboxylic acid [4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide(4-fluoro-phenyl)-amide', 'cyclopropane-1,1-dicarboxylic acid[4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide (4-fluoro-phenyl)-amide', ""N-(4-{[6,7-bis(methyloxy)quinolin-4-yl]oxy}phenyl)-N'-(4 fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""N-(4-{[6,7-bis(methyloxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide', 'N-[4-[(6,7-Dimethoxyquinolin-4-yl)oxy]phenyl]-N inverted exclamation mark -(4-fluorophenyl)cyclopropane-1,1-dicarboxamide', ""N1-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'BMS907351', ""1,1-Cyclopropanedicarboxamide, N'-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-"", 'XL184 free base', 'XL184 free base - Cabozantinib', ""1,1-Cyclopropanedicarboxamide,N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)-"", 'DB-023624', 'FT-0664184', 'XL184; BMS-907351', 'Cabozantinib', 'Cabozantinib', '849217-68-1']"	501.169999	2.50152	both	mcebio	pluskal_mce_1D2_M6_id
JWZZKOKVBUJMES-UHFFFAOYSA-N	JWZZKOKVBUJMES	CC(C)NCC(O)c1cc(O)c(O)cc1	CC(C)NCC(O)c1cc(O)c(O)cc1	isoproterenol	"['isoproterenol', 'Isoprenaline', '7683-59-2', 'Isopropydrin', 'Novodrin', 'Asiprenol', 'Assiprenol', 'Bellasthman', 'Isoprenalin', 'Respifral', 'Aludrine', 'Asmalar', 'Norisodrine', 'Neodrenal', 'Proternol', 'neo-Epinine', 'Isopropylarterenol', 'Isonorin', 'Saventrine', 'Isonorene', 'Aludrin', 'Isadrine', 'Isorenin', 'Lomupren', 'N-Isopropylnoradrenaline', 'Isopropyladrenaline', 'Isopropylnorepinephrine', 'N-Isopropylnorepinephrine', 'Isupren', 'Vapo-N-iso', 'Isopropylnoradrenaline', 'Isopropyl noradrenaline', 'dl-Isadrine', 'Racemic isoprenaline', 'Racemic isoproterenol', '(+-)-Isoproterenol', 'DL-ISOPROTERENOL', 'Isoprenalinum', 'Isoproterenolum', 'Epinephrine isopropyl homolog', '(+-)-Isoprenaline', 'Isoprenalina', 'Aleudrin', 'Aleudrine', 'DL(+-)-Isoproterenol', 'Dihydroxyphenylethanolisopropylamine', 'WIN 5162', '1-(3,4-Dihydroxyphenyl)-2-(isopropylamino)ethanol', '4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol', 'ICI 46399', 'Isoprenalinum [INN-Latin]', 'Isoprenalina [INN-Spanish]', '1-(3,4-Dihydroxyphenyl)-2-isopropylaminoethanol', '149-53-1', 'alpha-(Isopropylaminomethyl)protocatechuyl alcohol', 'CCRIS 3081', '1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-', 'N-Isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine', '4-(1-Hydroxy-2-((1-methylethyl)amino)ethyl)-1,2-benzenediol', 'NSC 9975', 'NSC-9975', '1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-', 'EINECS 231-687-7', 'NSC 33791', 'NSC-33791', 'UNII-L628TT009W', 'BRN 2213857', 'Isoprenaline (INN)', 'Isoprenaline [INN]', 'Isopropylaminomethyl-3,4-dihydroxyphenyl carbinol', 'Isoproterenol dl-form', 'DTXSID4023175', 'CHEBI:64317', 'L628TT009W', '3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol', 'CHEMBL434', 'Protocatechuyl alcohol, alpha-(isopropylaminomethyl)-', '4-(1-Hydroxy-2-(isopropylamino)ethyl)benzene-1,2-diol', 'DTXCID603175', 'Isopropylaminomethyl(3,4-dihydroxyphenyl)carbinol', '7683-59-2 (free)', '3-13-00-02387 (Beilstein Handbook Reference)', 'NSC33791', '3,4-dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol', 'NCGC00015558-06', '3,4-Dihydroxy-.alpha.-(isopropylaminomethyl)-benzyl alcohol', 'A-21', 'Isoproterenol [JAN]', 'Benzyl alcohol, 3,4-dihydroxy-alpha-((isopropylamino)methyl)-', 'Protocatechuyl alcohol,-', 'Isoprenalinum (INN-Latin)', 'Isoprenalina (INN-Spanish)', 'ISOPRENALINE (MART.)', 'ISOPRENALINE [MART.]', '.alpha.-(Isopropylaminomoethyl)protocatechuyl alcohol', 'Isoproterenol Chloride', 'WLN: QR BQ DYQ1MY1&1', '3,4-Dihydroxy-.alpha.-[(isopropylamino)methyl]benzyl alcohol', '4-{1-hydroxy-2-[(1-methylethyl)amino]ethyl}benzene-1,2-diol', 'CAS-7683-59-2', 'ISOPROP', 'Noradrenaline, Isopropyl', '1, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-', '4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol', '4-(1-hydroxy-2-(propan-2-ylamino)ethyl)benzene-1,2-diol', 'Benzyl alcohol,4-dihydroxy-.alpha.-[(isopropylamino)methyl]-', 'Isoproterenol-l', 'Isoproterenol;', '3,4-DIHYDROXY-.ALPHA.-((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL', '4-[1-Hydroxy-2-(isopropylamino)ethyl]-1,2-benzenediol', 'Isoproterenol (-)', 'Isoproterenol,(+)', 'ISOPROTERONOL', 'Isuprel (Salt/Mix)', 'Izadrin (Salt/Mix)', 'Euspiran (Salt/Mix)', 'L-Isoproterenol; Levisoprenaline; Proternol L', '(+/-)-isoprenaline', '(+/-)-isoproterenol', 'Spectrum_000949', 'Prestwick0_001097', 'Prestwick1_001097', 'Prestwick2_001097', 'Spectrum2_001061', 'Spectrum3_000474', 'Spectrum4_000024', 'Spectrum5_000880', '(.+/-.)-Isoprenaline', 'ISOPROTERENOL [MI]', '(.+/-.)-Isoproterenol', 'SCHEMBL4165', 'DL(.+/-.)-Isoproterenol', 'Lopac0_000711', 'Oprea1_009434', 'BSPBio_002208', 'GTPL536', 'ISOPROTERENOL [VANDF]', 'KBioGR_000427', 'KBioSS_001429', 'DivK1c_000894', 'ISOPRENALINE [WHO-DD]', 'SPBio_001042', 'SPBio_003057', 'SGCUT00015', '4-(1-Hydroxy-2(isopropylamino)ethyl)-benzene 1,2-diol', 'BDBM25392', 'KBio1_000894', 'KBio2_001429', 'KBio2_003997', 'KBio2_006565', 'KBio3_001428', 'C01CA02', 'NSC9975', 'R03AB02', 'R03CB01', 'NINDS_000894', '4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol', 'HMS2089A12', 'HMS3742A11', 'ISOPROTERENOL DL-FORM [MI]', 'BCP09043', 'to_000062', '(A+/-)-Isoproterenol hydrochloride', 'Tox21_110172', 'PDSP1_001425', 'PDSP2_001409', 'AKOS015913894', 'Tox21_110172_1', 'CCG-204727', 'CCG-204796', 'DB01064', 'SDCCGSBI-0050620.P003', 'SDCCGSBI-0050689.P005', 'IDI1_000894', 'NCGC00015558-04', 'NCGC00015558-05', 'NCGC00015558-07', 'NCGC00015558-08', 'NCGC00015558-09', 'NCGC00015558-10', 'NCGC00015558-11', 'NCGC00015558-12', 'NCGC00015558-14', 'NCGC00015558-25', 'NCGC00016665-02', 'NCGC00025274-03', 'NCGC00025274-04', 'NCGC00162220-01', '114-45-4', 'TS-08150', 'SBI-0050689.P004', 'HY-108353', 'CS-0028436', 'NS00001320', 'C07056', 'D08090', 'EN300-148243', 'AB00053487-09', 'AB00053487-10', 'AB00053487_11', 'AB00053487_12', 'AG-219/03618046', 'L000936', 'Q415550', '.alpha.-(Isopropylaminomethyl)protocatechuyl alcohol', 'Protocatechuyl alcohol,.alpha.-(isopropylamino-methyl),-', '4-[1-Hydroxy-2-(isopropylamino)ethyl]-1,2-benzenediol #', 'N-Isopropyl-.beta.-dihydroxyphenyl-.beta.-hydroxyethylamine', '4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;hydrochloride', '4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol, 2', 'Benzyl alcohol, 3,4-dihydroxy-.alpha.-((isopropylamino)methyl)-', 'Iso', 'STL558077', 'FT-0724367', '51-30-9', 'Isoprenaline (hydrochloride)', 'Isoprenaline hydrochloride', 'ISOPROTERENOL HYDROCHLORIDE', 'Isuprel', 'Isoprenaline HCl', 'Euspiran', 'Aerolone', 'Aerotrol', 'Isoproterenol HCl', 'DL-Isoprenaline hydrochloride', 'Vapo-Iso', 'Izadrin', 'DL-Isoproterenol hydrochloride', 'Isopropylarterenol hydrochloride', 'Norisodrine Aerotrol', 'Isuprel hydrochloride', 'Isomenyl', 'Norisodrine hydrochloride', 'dl-Isadrine hydrochloride', 'NSC 37745', '(+-)-Isoproterenol hydrochloride', 'NCI-C55630', 'Isoproterenol monohydrochloride', 'NSC 89747', 'Mistarel', 'Suscardia', 'Isovon', '949-36-0', '(+-)-Isoprenaline hydrochloride', 'Isopropylnorepinephrine-hydrochloride', 'DL-Isopropylnorepinephrine hydrochloride', '(+-)-Isopropylnoradrenaline hydrochloride', '4-(1-hydroxy-2-(isopropylamino)ethyl)benzene-1,2-diol hydrochloride', 'l-Isoprenaline hydrochloride', 'NSC-37745', 'NSC-89747', 'Isoprenaline hydrochloride, dl-', 'DTXSID6025486', 'Isoproterenol hydrochloride [USP]', 'DIA2A74855', '4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol hydrochloride', '1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-, hydrochloride', 'Benzenemethanol, 3,4-dihydroxy-alpha-(((1-methylethyl)amino)methyl)-, hydrochloride, (+/-)-', 'Asthpul', '3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol hydrochloride', 'Isoprenaline chloride', 'DTXCID105486', 'Isoproterenol hydrochloride (USP)', 'dl-Isoprenaline hydrochloride (JAN)', '4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol hydrochloride', 'WLN: QR BQ DYQ1MY1&1 &GH', '4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride', 'CAS-51-30-9', 'SMR000058267', 'DL-ISOPRENALINE HYDROCHLORIDE [JAN]', 'CCRIS 5921', 'Isoprenaline hydrochloride (VAN)', 'Isoproterenol (hydrochloride)', 'SR-01000075272', 'EINECS 200-089-8', 'Levisoprenaline (hydrochloride)', 'Iprenol', 'Sooner', 'UNII-DIA2A74855', 'AI3-52675', 'ISOPROTERENOLHYDROCHLORIDE', '3,4-Dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol hydrochloride', '(+/-)-Isoproterenol hydrochloride', 'Isuprel (TN)', 'MFCD00012603', 'Proternol-S (TN)', 'Isadrine-hydrochloride', ""1-(3',4'-Dihydroxyphenyl)-2-isopropylaminoethanol hydrochloride"", 'alpha-(Isopropylaminomethyl)-3,4-dihydroxybenzyl alcohol hydrochloride', 'SCHEMBL7627', 'CHEMBL1711', 'REGID_for_CID_5807', 'MLS001304049', 'MLS001335893', 'MLS001335894', 'MLS002153386', 'component of Aerolone Compound', 'SPECTRUM1500357', 'Isoprenaline Hydrochloride,(S)', '(y)-Isoproterenol hydrochloride', '(?)-Isoproterenol hydrochloride', 'NIOSH/UX1780000', 'CHEBI:31453', 'HMS1571K16', 'HMS1920H13', 'Pharmakon1600-01500357', '(.+-.)-Isoprenaline hydrochloride', 'BCP23375', 'HY-B0468', 'NSC37745', 'NSC89747', '(.+-.)-Isoproterenol hydrochloride', 'Tox21_201272', 'Tox21_300308', 'Tox21_500711', 'CCG-40129', 'NSC757079', 's2566', 'AKOS015895437', 'Benzyl alcohol, 3,4-dihydroxy-alpha-((isopropylamino)methyl)-, hydrochloride', 'DL-Isopropylnoradrenaline hydrochloride', 'AC-8688', 'BCP9000796', 'LP00711', 'NC00515', 'NSC-757079', 'NCGC00025274-02', 'NCGC00025274-05', 'NCGC00094033-01', 'NCGC00094033-02', 'NCGC00094061-01', 'NCGC00094061-02', 'NCGC00094061-03', 'NCGC00094061-04', 'NCGC00254027-01', 'NCGC00258824-01', 'NCGC00261396-01', 'AS-13330', 'ISOPRENALINE HYDROCHLORIDE [MART.]', 'BCP0726000230', 'ISOPRENALINE HYDROCHLORIDE [WHO-DD]', 'ISOPRENALINE HYDROCHLORIDE [WHO-IP]', 'ISOPROTERENOL HYDROCHLORIDE [VANDF]', 'DB-053474', 'ISOPROTERENOL HYDROCHLORIDE [USP-RS]', '(.+-.)-Isopropylnoradrenaline hydrochloride', 'EU-0100711', 'FT-0627456', 'FT-0635930', 'I0260', 'SW197212-2', 'UX17800000', 'VU0244462-4', 'D01390', 'EN300-108428', 'H10806', 'I 5627', 'ISOPRENALINE HYDROCHLORIDE [EP IMPURITY]', 'ISOPRENALINE HYDROCHLORIDE [EP MONOGRAPH]', 'ISOPROTERENOL DL-FORM HYDROCHLORIDE [MI]', 'ISOPROTERENOL HYDROCHLORIDE [ORANGE BOOK]', 'A828528', 'ISOPROTERENOL HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000075272-1', 'SR-01000075272-3', 'W-105908', '( inverted question mark)-Isoproterenol hydrochloride', 'Q26840880', 'Z1416254508', 'DUO-MEDIHALER COMPONENT ISOPROTERENOL HYDROCHLORIDE', '4-(1-Hydroxy-2-(isopropylamino)ethyl)benzene-1,2-diol HCl', '4-(1-Hydroxy-2-(isopropylamino)ethyl)pyrocatechol hydrochloride', 'ISOPROTERENOL HYDROCHLORIDE COMPONENT OF DUO-MEDIHALER', '1, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, hydrochloride', 'Pyrocatechol, 4-(1-hydroxy-2-(isopropylamino)ethyl)-, hydrochloride', '.alpha.-(Isopropylaminomethyl)-3,4-dihydroxybenzyl alcohol hydrochloride', '1, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, hydrochloride, (+-)-', '3,4-Dihydroxy-.alpha.-[(isopropylamino)methyl]benzyl alcohol hydrochloride', '4-[1-Hydroxy-2-[(1-methylethyl)amino]ethyl]-1,2-benzenediol hydrochloride', 'Benzyl alcohol,4-dihydroxy-.alpha.-[(isopropylamino)methyl]-, hydrochloride', 'Isoprenaline hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, hydrochloride, (.+-.)-', 'Benzyl alcohol,4-dihydroxy-.alpha.-[(isopropylamino)methyl]-, hydrochloride, (+-)-', 'Benzyl alcohol,4-dihydroxy-.alpha.-[(isopropylamino)methyl]-, hydrochloride, (.+-.)-', 'Isoproterenol hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, hydrochloride;Isoprenaline HCl', '1336-89-6', 'isoproterenol', 'Isoprenaline (hydrochloride)', '51-30-9']"	211.120843	0.1496699999999999	positive	mcebio	pluskal_mce_1D2_M6_id
OJYLAHXKWMRDGS-UHFFFAOYSA-N	OJYLAHXKWMRDGS	COc1c(O)ccc(CCC(C)=O)c1	COc1c(O)ccc(CCC(C)=O)c1	ZINGERONE	['ZINGERONE', 'Vanillylacetone', '122-48-5', '4-(4-Hydroxy-3-methoxyphenyl)butan-2-one', 'Zingiberone', '4-(4-Hydroxy-3-methoxyphenyl)-2-butanone', 'Zingherone', 'Gingerone', 'Vanillyl acetone', '2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-', '[0]-Paradol', '4-Hydroxy-3-methoxybenzylacetone', '(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone', '(0)-Paradol', '4-(3-Methoxy-4-hydroxyphenyl)-2-butanone', '3-Methoxy-4-hydroxybenzylacetone', 'NSC 15335', 'FEMA No. 3124', '2-(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone', 'UNII-4MMW850892', 'Vanillylacetone;Gingerone', 'CHEMBL25894', 'DTXSID8047420', '4-(4-hydroxy-3-methoxy-phenyl)-butan-2-one', 'CHEBI:68657', 'MFCD00048232', 'NSC-15335', '4MMW850892', '3-Methoxy-4-hydroxy-benzylacetone', '(O)-Paradol', 'CCRIS 2036', 'HSDB 1064', 'EINECS 204-548-3', 'BRN 2051099', 'vanillylaceton', 'AI3-31837', '[0]Paradol', 'ZINGERONE [FCC]', 'ZINGERONE [MI]', 'ZINGERONE [FHFI]', 'ZINGERONE [HSDB]', 'ZINGERONE [INCI]', '97%,flavors and fragrances', '4-08-00-01866 (Beilstein Handbook Reference)', 'SCHEMBL119051', 'Vanillylacetone, >=96%, FG', 'VANILLYLACETON [WHO-DD]', 'DTXCID6027420', 'FEMA 3124', '4-(4-hydroxy-3-methoxyphenyl)-', 'HMS3651E22', 'NSC15335', 'Tox21_302493', 'BDBM50304073', 's2371', 'STL564783', 'AKOS009462778', 'CCG-208511', 'DB15589', 'Vanillylacetone, >=98%, natural, FG', 'Zingerone, analytical reference material', 'NCGC00256663-01', '1ST40217', 'AC-34331', 'AS-65368', 'CAS-122-48-5', 'HY-14621', 'SY017980', '4(4-Hydroxy-3-methoxyphenyl)-2-butanone', '4-(3-methoxy-4-hydroxyphenyl)butan-2-one', 'DB-003808', 'CS-0003480', 'H1314', 'NS00013332', 'SW219618-1', 'C17497', 'EN300-1721864', 'A891122', 'SR-05000013705', 'Q1064625', 'SR-05000013705-1', 'W-108429', '4-(4-Hydroxy-3-methoxyphenyl)-2-butanone, 9CI, 8CI', 'Z1255442373', 'InChI=1/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H', 'FT-0616634', 'Vanillylacetone; Gingerone', 'ZINGERONE', 'Zingerone', '122-48-5']	194.094294	0.94287	positive	mcebio	pluskal_mce_1D2_M6_id
YRFXGQHBPBMFHW-SBTZIJSASA-N	YRFXGQHBPBMFHW	CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	FLUOROMETHOLONE ACETATE	['FLUOROMETHOLONE ACETATE', 'Eflone', '3801-06-7', 'Flarex', 'Oxylone acetate', 'Fluorometholone 17-acetate', 'NSC-47438', '9I50C3I3OK', 'CHEBI:78354', '9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 17-acetate', 'NSC 47438', 'U-17323', 'U-17,323', 'UNII-9I50C3I3OK', 'AI3-52814', '6alpha-Methyl-9alpha-fluoro-17-acetoxy-21-deoxyprednisolone', 'DTXSID20191424', 'EINECS 223-270-3', 'Fluorometholone acetate [USAN:USP]', 'TOBRASONE COMPONENT FLUOROMETHOLONE ACETATE', 'FLUOROMETHOLONE ACETATE COMPONENT OF TOBRASONE', 'NSC47438', 'Fluorometholone acetate (USAN:USP)', 'FLUOROMETHOLONE ACETATE (MART.)', 'FLUOROMETHOLONE ACETATE [MART.]', '9-fluoro-11beta-hydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl acetate', 'FLUOROMETHOLONE ACETATE (USP-RS)', 'FLUOROMETHOLONE ACETATE [USP-RS]', 'FLUOROMETHOLONE ACETATE (USP MONOGRAPH)', 'FLUOROMETHOLONE ACETATE [USP MONOGRAPH]', 'Flarex (TN)', 'fluorometholone-acetate', 'SCHEMBL43184', 'U 17323', '[(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate', 'Fluorometholone acetate (USP)', 'Fluorometholone acetate [USAN]', 'CHEMBL1201064', 'DTXCID30113915', 'HY-B1471', 's4228', 'AKOS025401542', 'AC-2172', 'CCG-268873', 'FLUOROMETHOLONE ACETATE [VANDF]', '(6alpha,11beta)-17-(Acetyloxy)-9-fluoro-11-hydroxy-6-methylpregna-1,4-diene-3,20-dione', 'FLUOROMETHOLONE ACETATE [WHO-DD]', 'FLUOROMETHOLONE 17-ACETATE [MI]', 'NCGC00373228-02', 'BS-16978', 'NCI60_004118', 'CS-0013170', 'FLUOROMETHOLONE ACETATE [ORANGE BOOK]', 'NS00046555', 'SW219098-1', 'D04221', 'D81740', 'AB00641960_02', 'U 17,323', 'Q27105082', 'Progesterone,17-dihydroxy-6.alpha.-methyl-,17-acetate', '(6alpha,11beta)-9-fluoro-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl acetate', 'Pregna-1,20-dione, 17-(acetyloxy)-9-fluoro-11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17-dihydroxy-6.alpha.-methyl-, 17-acetate', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl acetate', 'Pregna-1,4-diene-3,20-dione, 17-(acetyloxy)-9-fluoro-11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Pregna-1,4-diene-3,20-dione, 17-(acetyloxy)-9-fluoro-11-hydroxy-6-methyl-, (6alpha,11beta)-', 'MFCD00866062', 'Fluorometholone acetate 100 microg/mL in Acetonitrile', '17-(Acetyloxy)-9-fluoro-11beta-hydroxy-6alpha-methylpregna-1,4-diene-3,20-dione', 'FLUOROMETHOLONE ACETATE', 'Fluorometholone acetate', '3801-06-7']	418.215552	3.494100000000002	both	mcebio	pluskal_mce_1D2_M6_id
MJVAVZPDRWSRRC-UHFFFAOYSA-N	MJVAVZPDRWSRRC	CC1=CC(=O)c2ccccc2C1=O	CC1=CC(=O)c2ccccc2C1=O	menadione	['menadione', '58-27-5', 'Vitamin K3', '2-Methyl-1,4-naphthoquinone', '2-methylnaphthalene-1,4-dione', 'Menaphthone', 'Kayquinone', '2-Methylnaphthoquinone', 'Thyloquinone', 'Kappaxin', 'Kayklot', 'Klottone', 'Kolklot', 'Panosine', 'Kanone', '2-Methyl-1,4-naphthalenedione', 'Menadion', 'Menaphthon', 'Kipca', 'Prokayvit', 'Aquakay', 'Aquinone', 'Hemodal', 'Kaergona', 'Mitenon', 'Mitenone', 'Karcon', 'Kareon', 'Kativ-G', 'Kaykot', 'Koaxin', 'Synkay', 'K-Thrombyl', 'K-Vitan', 'Kappaxan', 'Juva-K', 'Vitamin K 3', 'Menaquinone 0', '2-Methyl-1,4-naphthochinon', 'Vitamin K2(0)', 'Vitamin K0', 'Memodol', 'Usaf ek-5185', '3-Methyl-1,4-naphthoquinone', 'Menaphtone', '2-Methyl-1,4-naftochinon', '1,4-Naphthalenedione, 2-methyl-', '2-methyl-1,4-dihydronaphthalene-1,4-dione', 'Menaphthene', 'Kaynone', '1,4-Naphthoquinone, 2-methyl-', 'Menadione (Vitamin K3)', 'NSC 4170', 'CCRIS 6672', 'HSDB 3354', 'Menaquinone O', 'Methyl-1,4-naphthoquinone', 'NSC-4170', 'EINECS 200-372-6', 'UNII-723JX6CXY5', 'MFCD00001681', '723JX6CXY5', 'DTXSID4021715', 'MNQ', '1,4-naphthalenedione, 2-methyl', 'CHEBI:28869', 'AI3-14700', 'NSC4170', 'Menadione [USP:BAN]', 'CHEMBL590', '2-Methyl-1,4-naphthalendione', 'MLS000069420', 'DTXCID801715', '1,4-Dihydro-2-methylnaphthalene-1,4-dione', 'Menadionum', 'Menadione (Vitamin K3) 10 microg/mL in Acetonitrile', '34524-96-4', 'Kappaxan (VAN)', 'VK3', 'CAS-58-27-5', 'Menadione semiquinone', 'NCGC00016258-02', 'Menadione (USP:BAN)', 'SMR000059102', 'MENADIONE (MART.)', 'MENADIONE [MART.]', 'MENADIONE (USP-RS)', 'MENADIONE [USP-RS]', 'MENADIONE (EP MONOGRAPH)', 'MENADIONE [EP MONOGRAPH]', 'MENADIONE (USP MONOGRAPH)', 'MENADIONE [USP MONOGRAPH]', '2-Methyl-1,4-naftochinon [Czech]', 'Menadione (USP)', 'Kappaxin (TN)', '2-Methyl-1,4-naphthochinon [German]', 'PHYTOMENADIONE IMPURITY A (EP IMPURITY)', 'PHYTOMENADIONE IMPURITY A [EP IMPURITY]', 'SR-01000712386', '2-Methyl-1,4-naphthodione', 'Methyl-1,4-naphthalenedione', 'Mendione', 'Menadione Phenolic', '2-methyl-1,4-naphthoquinone, 5', 'Menadione, 9', 'Menadione,(S)', 'Phytomenadione Imp. A (EP); Menadione; 2-methylnaphthalene-1,4-dione; Phytomenadione Impurity A', 'Menadione1528', 'Prestwick_313', 'Menadione, 98%', 'Menadione, crystalline', 'Spectrum_001228', 'SpecPlus_000191', 'MENADIONE [MI]', 'MENADIONE [HSDB]', 'MENADIONE [INCI]', 'Opera_ID_1802', 'Prestwick0_000459', 'Prestwick1_000459', 'Prestwick2_000459', 'Prestwick3_000459', 'Spectrum2_001194', 'Spectrum4_000722', 'Spectrum5_001764', 'MENADIONE [VANDF]', 'M0373', 'NCIMech_000105', 'cid_4055', 'MENADIONE [WHO-DD]', '2-methyl-1,4-napthoquinone', 'SCHEMBL25970', 'BSPBio_000538', 'KBioGR_000984', 'KBioGR_002527', 'KBioSS_001708', 'KBioSS_002535', '2-methyl-1,4 naphthoquinone', 'MLS001148443', 'BIDD:ER0556', 'DivK1c_000080', 'DivK1c_006287', 'SPECTRUM1502254', 'SPBio_001267', 'SPBio_002477', '3-methyl-1,4-naphthalenedione', 'BPBio1_000592', 'MENADIONE [ORANGE BOOK]', '2-Methyl-[1,4]-naphthoquinone', 'BDBM24778', 'HMS500D22', 'KBio1_000080', 'KBio1_001231', 'KBio2_001708', 'KBio2_002527', 'KBio2_004276', 'KBio2_005095', 'KBio2_006844', 'KBio2_007663', 'KBio3_003005', 'WLN: L66 BV EVJ C1', 'cMAP_000077', 'NINDS_000080', 'Bio1_000471', 'Bio1_000960', 'Bio1_001449', 'HMS1569K20', 'HMS1921P06', 'HMS2092F12', 'HMS2096K20', 'HMS2232A09', 'HMS2234J16', 'HMS3371M08', 'HMS3373A12', 'HMS3655P03', 'HMS3869N03', 'Pharmakon1600-01502254', 'AMY31055', 'BCP25699', 'HY-B0332', 'STR01143', 'Tox21_110334', 'Tox21_301367', 'BBL027351', 'CCG-35354', 'Menadione (K3), analytical standard', 'NSC758200', 's1949', 'STL377874', 'AKOS004910447', 'AKOS025244105', 'Tox21_110334_1', 'DB00170', 'FS-2556', 'NSC-758200', 'SB17255', 'IDI1_000080', 'QTL1_000056', 'USEPA/OPP Pesticide Code: 006319', 'NCGC00016258-01', 'NCGC00016258-03', 'NCGC00016258-04', 'NCGC00016258-06', 'NCGC00016258-07', 'NCGC00016258-08', 'NCGC00094978-01', 'NCGC00094978-02', 'NCGC00255225-01', 'AC-34841', 'NCI60_003945', 'SMR000653532', 'SY018303', 'SBI-0051776.P002', 'Menadione, meets USP testing specifications', 'NS00010106', 'SW219798-1', 'C05377', 'D02335', 'EN300-125382', 'A831816', 'Q192471', '1,4-Naphthalenedione, 2-methyl-, radical ion(1-)', 'Q-201350', 'SR-01000712386-2', 'SR-01000712386-5', 'SR-01000712386-6', 'VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE', 'BRD-K78126613-001-16-0', 'Vitamin K3; 2-Methyl-1,4-naphthoquinone; Menaphthone', 'Vitamin K3: 1,4-Dihydro-1,4-dioxo-2-methylnaphthalene', 'Z1255430959', 'Menadione, European Pharmacopoeia (EP) Reference Standard', '03AAE1E9-B215-45AF-976C-91E61894A467', 'Menadione, United States Pharmacopeia (USP) Reference Standard', 'Menadione, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H', '2-Methyl-1,4-naphthoquinone; Vitamin K2(0); Vitamin K3; 2-Methyl-1,4-dihydronaphthalene-1,4-dione', 'FT-0612893', 'FT-0675843', 'menadione', 'Menadione', '58-27-5']	172.052429	1.90248	missing	mcebio	pluskal_mce_1D2_M6_id
GPXBXXGIAQBQNI-UHFFFAOYSA-N	GPXBXXGIAQBQNI	CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1	CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1	Vemurafenib	['Vemurafenib', '918504-65-1', 'PLX4032', 'Zelboraf', '1029872-54-5', 'PLX-4032', 'N-(3-(5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide', 'RG7204', 'PLX 4032', 'RG 7204', 'RO 5185426', 'Vemurafenib (PLX4032, RG7204)', 'N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide', 'Vemurafenib (PLX4032)', 'RO5185426', 'vemurafenibum', 'RG-7204', 'UNII-207SMY3FQT', '207SMY3FQT', 'Ro 51-85426', 'CHEBI:63637', 'HSDB 8143', 'RO-5185426', 'RO-51-85426', 'DTXSID50238710', 'MFCD18074504', 'NSC761431', 'N-(3-((5-(4-Chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4- difluorophenyl)propane-1-sulfonamide', 'Vemurafenib;PLX-4032', 'VEMURAFENIB (MART.)', 'VEMURAFENIB [MART.]', '1-Propanesulfonamide, N-(3-((5-(4-chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3- yl)carbonyl)-2,4-difluorophenyl)-', '1-PROPANESULFONAMIDE, N-[3-[[5-(4-CHLOROPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-3-YL]CARBONYL]-2,4-DIFLUOROPHENYL]-', 'N-[3-[[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-1-PropanesulfonaMide', 'N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide', 'N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide', 'Zelboraf (TN)', '1-Propanesulfonamide, N-(3-((5-(4-chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-', 'n-(3-((5-(4-chlorophenyl)-1h-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-1-propanesulfonamide', 'Vemurafenib [USAN]', 'Vemurafenib [USAN:INN]', 'C23H18ClF2N3O3S', 'N-(3-((5-(4-chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide', 'N-(3-(5-(4-Chlorophenyl)-1H-pyrrolo(2,3-b)pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide', 'N-(3-{(5-(4-chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl}-2,4- difluorophenyl)propane-1-sulfonamide', '3og7', 'VEMURAFENIB [MI]', '1415041-85-8', 'Vemurafenib; PLX4032', 'VEMURAFENIB [INN]', 'VEMURAFENIB [JAN]', 'VEMURAFENIB [VANDF]', 'VEMURAFENIB [WHO-DD]', 'SCHEMBL298931', 'Propane-1-sulfonic acid (3-', 'Vemurafenib (JAN/USAN/INN)', 'GTPL5893', 'CHEMBL1229517', 'DTXCID00161201', 'EX-A053', 'L01XE15', 'VEMURAFENIB [ORANGE BOOK]', 'GPXBXXGIAQBQNI-UHFFFAOYSA-N', 'HMS3265M03', 'HMS3265M04', 'HMS3265N03', 'HMS3265N04', 'HMS3654P09', 'HMS3748G15', 'BCP25783', 'EX-A1335', 'BDBM50396483', 'NSC800964', 's1267', 'AKOS007930804', 'AM81259', 'CCG-264883', 'CS-0216', 'DB08881', 'ME-0096', 'NSC-761431', 'NSC-800964', 'PB11741', 'NCGC00250399-01', 'NCGC00250399-05', 'NCGC00250399-08', 'AC-25010', 'HY-12057', 'N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl]propane-1-sulfonamide', 'SY067868', 'FT-0660388', 'FT-0675792', 'FT-0689782', 'NS00008103', 'SW218095-2', 'BRAF(V600E) Kinase Inhibitor RO5185426', 'A25476', 'A25742', 'BRAF (V600E) kinase inhibitor RO5185426', 'D09996', 'R-7204', 'AB01273970-01', 'AB01273970_03', 'EN300-23265091', 'Q423111', 'SR-01000941568', 'carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide', 'J-522975', 'J-690009', 'SR-01000941568-1', 'BRD-K56343971-001-02-3', 'BRD-K56343971-001-05-6', 'PLX4032,Vemurafenib, RG7204, RO5185426, Zelboraf', 'N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-', '[(2S,5R)-2,5-Dimethyl-4-[(tetrahydro-2H-pyran-4-yl)methyl]-1-piperazinyl][3-[(5-fluoro-2-methyl-4-pyrimidinyl)amino]-4,6-dihydro-6,6 -dimethylpyrrolo[3,4-c]pyrazol-5(1H)-yl]methanone', '1-Propanesulfonamide, N-(3-((5-(4-chlorophenyl)-1H- pyrrolo(2,3-b)pyridin-3- yl)carbonyl)-2,4-difluorophenyl)-', 'N-(3-(5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)-propane-1-sulfonamide', 'propane-1-sulfonic acid {3-[5-(4-chloro-phenyl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl}-amide', 'PLX4032 - Vemurafenib', 'PLX4032; RG7204; RO5185426', 'Vemurafenib', 'Vemurafenib', '918504-65-1']	489.072547	4.245730000000003	both	mcebio	pluskal_mce_1D2_M7_id
BJRNKVDFDLYUGJ-RMPHRYRLSA-N	BJRNKVDFDLYUGJ	OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	arbutin	['arbutin', '497-76-7', 'Arbutoside', 'Ursin', 'Uvasol', 'p-Arbutin', 'beta-Arbutin', '4-Hydroxyphenyl beta-D-glucopyranoside', 'p-Hydroxyphenyl beta-D-glucoside', 'Arbutine', 'Arbutinum', 'Arbutyne', '4-Hydroxyphenyl-beta-D-glucopyranoside', 'p-Hydroxyphenyl beta-D-glucopyranoside', 'Hydroquinone-O-beta-D-glucopyranoside', 'Hydroquinone beta-D-glucopyranoside', 'Hydroquinone glucose', 'Hydroquinone-beta-D-glucopyranoside', 'hydroquinone O-beta-D-glucopyranoside', 'Ericolin', 'UNII-C5INA23HXF', 'C5INA23HXF', 'Hydroquinone-glucose', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol', 'CCRIS 9273', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol', 'DTXSID7040152', 'CHEBI:18305', 'HSDB 7661', 'NSC 4036', 'NSC-4036', 'EINECS 207-850-3', 'beta-D-Glucopyranoside, 4-hydroxyphenyl', 'BRN 0089673', '4-Hydroxyphenyl-.beta.-D-glucopyranoside', 'CHEMBL232202', 'DTXCID5020152', '5-17-07-00110 (Beilstein Handbook Reference)', 'MFCD00016915', 'beta-D-Glucopyranoside, 4-hydroxyphenyl-', 'Ursi', 'ARBUTIN (MART.)', 'ARBUTIN [MART.]', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol', 'CAS-497-76-7', 'Hydroquinone |A-D-glucopyranoside', 'SR-05000002157', 'b-Arbutin', '-Arbutin', 'Uva,p-Arbutin', 'NCGC00095599-01', 'b-D-Glucopyranoside, 4-hydroxyphenyl', 'HYDRO H', 'Spectrum_000786', 'Hydroquinone-D-glucoside', 'SpecPlus_000314', 'ARBUTIN [HSDB]', 'ARBUTIN [INCI]', 'Arbutin, >=98%', 'ARBUTIN [MI]', 'ARBUTINUM [HPUS]', 'Prestwick3_001026', 'Spectrum2_000662', 'Spectrum3_001233', 'Spectrum4_001474', 'Spectrum5_000147', 'ARBUTIN [WHO-DD]', 'bmse000365', 'Arbutin (Uva, p-Arbutin)', 'Arbutin, analytical standard', 'SCHEMBL36351', 'BSPBio_001211', 'BSPBio_002706', 'Hydroquinone-beta-D-glucoside', 'KBioGR_002047', 'KBioSS_001266', 'SPECTRUM300539', 'MLS002207046', 'DivK1c_006410', '4-hydroxyphenyl-glucopyranoside', 'SPBio_000723', 'BPBio1_001333', 'MEGxp0_001504', 'KBio1_001354', 'KBio2_001266', 'KBio2_003834', 'KBio2_006402', 'KBio3_002206', 'BJRNKVDFDLYUGJ-RMPHRYRLSA-N', 'HMS2098M13', 'HMS3715M13', 'P-Hydroxyphenyl beta -D-glucoside', 'Tosowoong Mens Booster Repair Skin', 'HY-N0192', '4-Hydroxyphenyl-beta-glucopyranoside', 'Hydroquinone beta -D-glucopyranoside', 'Tox21_111509', 'Tox21_302428', 'BDBM50219502', 'CCG-38565', 's2263', 'AKOS015965305', 'Tox21_111509_1', 'DB11217', 'KS-5252', 'SDCCGMLS-0066538.P001', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol', 'P-Hydroxyphenyl beta -D-glucopyranoside', 'SMP1_000028', 'NCGC00166076-02', 'NCGC00166076-03', 'NCGC00166076-04', 'NCGC00166076-07', 'NCGC00166076-09', 'NCGC00255705-01', 'AC-20183', 'beta -D-Glucopyranoside, 4-hydroxyphenyl', 'I(2)-D-Glucopyranoside, 4-hydroxyphenyl', 'SMR001233417', 'ICEKING Freckle Removing Whitening Masque', 'Sooryehan Pure-Whitening Essential Starter', 'ICEKING Whitening Freckle Removing Essence', 'A0522', 'AB00443586', 'HYDROQUINONE-.BETA.-D-GLUCOPYRANOSIDE', 'SW199492-2', 'C06186', '4-Hydroxyphenyl b-D-glucopyranoside, 9CI, 8CI', 'EN300-7388350', 'A827849', 'Arbutin, primary pharmaceutical reference standard', 'ISAKNOX WHITE SYMPHONY BRIGHTENING EMULSION', 'Q416446', 'ICEKING Freckle Removing Whitening Facial Cleanser', 'SR-05000002157-2', 'SR-05000002157-4', 'alpha-Arbutin; 4-Hydroquinone-alpha-D-glucopyranoside', 'Arbutin, European Pharmacopoeia (EP) Reference Standard', '4E19B706-2013-4401-A1FC-A154DADF42B4', '(2S,3R,4S,5S,6R)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol', '7OQ', 'Arbutin - Uva - p-Arbutin', 'hydroquinone O--D-glucopyranoside', 'β-Arbutin', 'arbutin', 'Arbutin', '497-76-7']	272.089603	-2.353919999999999	negative	mcebio	pluskal_mce_1D2_M7_id
ALEXXDVDDISNDU-JZYPGELDSA-N	ALEXXDVDDISNDU	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	hydrocortisone acetate	['hydrocortisone acetate', '50-03-3', 'Cortisol 21-acetate', 'Hydrocortisone 21-acetate', 'Cortell', 'Cortifoam', 'Cortef acetate', 'Cortisol acetate', 'Lanacort', 'Hydrocortisat', 'Hydrocortistab', 'Abbocort', 'Bambicort', 'Biocortar', 'Chemysone', 'Cortacream', 'Hydrosone', 'Pabracort', 'Resicort', 'Cortaid', 'Cortes', 'Dricort', 'Mysone', 'Cortril acetate', 'Aceto-cort', 'Micort-hc', 'Berlison F', 'Hycortole acetate', 'Collusul-HC', 'Hysone-A', 'Carmol HC', 'Hemsol-HC', 'Orabase HCA', 'Hydrin-2', 'Compound F acetate', 'Epifoam', 'Lenirit', 'Sintotrat', 'Velopural', 'Cortril acetate-AS', 'Wycort', 'Isopto-Hydrocortisone', 'Acetate-AS', 'Eye-Cort', 'Hydroxycorticosterone acetate', 'Glycocortison', 'Hydrocortison', 'Hydrocortone acetate', 'Idrocortigamma', 'Sagittacortin', 'Alfacorton', 'Allocort', 'Berlison', 'Cortiderm', 'Cortidro', 'Cortiform', 'Cortimycine', 'Cortioftal', 'Derminovag', 'Fenitral', 'Hipokort', 'Hydrison', 'Idrocort', 'Iracetisone', 'Medithane', 'Ophticor', 'Pannocort', 'Sanadermil', 'Supralef', 'Urecortyn', 'Cortic', 'Ebenol', 'Hyderm', 'Latimit', 'Corti', 'Efzem', 'Korti', 'Paro', 'Posterine Corte', 'Siguent Hycor', 'Acepolcort-H', 'Crema transcutan', 'Ekzemsalbe F', 'Corti Selbe', 'Hydrosone-A', 'Cortisol, 21-acetate', 'Anusol-HC', 'Hydriocort von ct', 'Squibb-HC', 'Hycor Eye Oitment', 'Soenol Hydrocortison', 'Hydrocortison Streuli', 'Idrocortisone Acetano', 'Colifoam', 'Hydrocal', 'Dermosa hidrocortisona', 'Ala scalp', 'Oft Cusi Hidrocortisona', 'U-CORT', '17-Hydroxycorticosterone-21-acetate', 'NSC 741', 'NSC-741', '21-O-acetylcortisol', '17-alpha-Hydroxycorticosterone acetate', 'Hydro-Adreson [inj.]', 'CHEBI:17609', 'Corticosterone, 17-hydroxy-, 21-acetate', 'EINECS 200-004-4', 'Hydrocortisoni acetas', 'UNII-3X7931PO74', 'AI3-26389', 'MFCD00037714', '3X7931PO74', '11-beta,17-alpha-Dihydroxy-21-acetoxypregesterone', 'MLS000069734', '17-Hydroxycorticosterone acetate', '21-Acetoxy-11-beta,17-alpha-dihydroxypregn-4-ene-3,20-dione', 'Pregn-4-ene-3,20-dione, 11beta,17,21-trihydroxy-, 21-acetate', 'EC 200-004-4', 'Pregn-4-ene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-acetate', 'Pregn-4-ene-3,20-dione, 21-(acetoxy)-11,17-dihydroxy-, (11-beta)-', 'Hydrocortisone acetate [USP:BAN:JAN]', '17.alpha.-Hydroxycorticosterone acetate', 'Hydro-Adreson (inj.)', 'SMR000058178', '17.alpha.-Hydrocorticosterone-21-acetate', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11beta)-', 'U-CORT COMPONENT HYDROCORTISONE ACETATE', 'EPIFOAM COMPONENT HYDROCORTISONE ACETATE', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-', 'PRAMOSONE COMPONENT HYDROCORTISONE ACETATE', 'CARMOL HC COMPONENT HYDROCORTISONE ACETATE', 'COR-OTICIN COMPONENT HYDROCORTISONE ACETATE', 'HYDROCORTISONE ACETATE COMPONENT OF EPIFOAM', 'HYDROCORTISONE ACETATE COMPONENT OF U-CORT', 'NEO-CORTEF COMPONENT HYDROCORTISONE ACETATE', 'OPHTHOCORT COMPONENT HYDROCORTISONE ACETATE', 'COLY-MYCIN S COMPONENT HYDROCORTISONE ACETATE', 'HYDROCORTISONE ACETATE COMPONENT OF CARMOL HC', 'HYDROCORTISONE ACETATE COMPONENT OF COR-OTICIN', 'HYDROCORTISONE ACETATE COMPONENT OF NEO-CORTEF', 'HYDROCORTISONE ACETATE COMPONENT OF OPHTHOCORT', 'HYDROCORTISONE ACETATE COMPONENT OF PRAMOSONE', 'PROCTOFOAM HC COMPONENT HYDROCORTISONE ACETATE', 'TERRA-CORTRIL COMPONENT HYDROCORTISONE ACETATE', 'HYDROCORTISONE ACETATE COMPONENT OF COLY-MYCIN S', 'HYDROCORTISONE ACETATE COMPONENT OF PROCTOFOAM HC', 'HYDROCORTISONE ACETATE COMPONENT OF TERRA-CORTRIL', '11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate', 'Bacicoline', '11beta,17,21-trihydroxypregn-4-ene-3,20-dione, 21-acetate', '11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione 21-acetate', 'CHLOROMYCETIN HYDROCORTISONE COMPONENT HYDROCORTISONE ACETATE', 'Corticaine Cream', 'HYDROCORTISONE ACETATE COMPONENT OF CHLOROMYCETIN HYDROCORTISONE', 'Clear-Aid', 'Cortisporin Cream', 'HYDROCORTISONE ACETATE (MART.)', 'HYDROCORTISONE ACETATE [MART.]', '53187-58-9', 'HYDROCORTISONE ACETATE (USP-RS)', 'Hydrocortisone acetate (USP:BAN:JAN)', 'HYDROCORTISONE ACETATE [USP-RS]', 'SMR000653536', 'HYDROCORTISONE ACETATE (EP IMPURITY)', 'HYDROCORTISONE ACETATE [EP IMPURITY]', 'HYDROCORTISONE ACETATE (EP MONOGRAPH)', 'HYDROCORTISONE ACETATE [EP MONOGRAPH]', 'HYDROCORTISONE ACETATE (USP MONOGRAPH)', 'HYDROCORTISONE ACETATE [USP MONOGRAPH]', 'HYDROCORTISONE IMPURITY C (EP IMPURITY)', 'HYDROCORTISONE IMPURITY C [EP IMPURITY]', 'Hydrocortisone-21-acetate', 'DTXCID0028612', '21-(Acetyloxy)-11,17-dihydroxypregn-4-ene-3,20-dione', 'Colofoam', 'Cortucid', 'Efcolin', 'Cordes', 'Nucort', 'Roosin', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, 21-acetate', 'ZCortUltra', 'Zee Hydrocream', 'Cortisil Mdx', 'Hepacort Plus', 'ZCort', 'Hair Sanity', 'Barquinol HC', 'Gentisone HC', 'Rectacort-HC', 'Fucidin H', 'Genticin HC', 'Hemmorex-HC', 'CaldeCORT', 'Gppe Foam Aero', 'Gppe Ear Susp', 'Gppe Eye Crm', 'Hc45 Hydrocort', 'Cortifoam (TN)', 'Poli-A', 'component of Protef', 'HairSanity Step 1', 'Xpect Hydrocortisone', 'Neomed Pharmaceutical', 'Protef (Salt/Mix)', 'hydrocortisone-acetate', 'Epifoam (Salt/Mix)', 'Chloromycetin Hydrocortisone Ophthalmic', 'Genuine Hydrocortisone', 'Mantadil (Salt/Mix)', 'Chloromycetin Hydrocort', 'Gadaderm Hydrocortisone', 'U-cort (TN)', 'CAREALL Hydrocortisone', 'Cortisol- 21-acetate', 'Bacicoline (Salt/Mix)', 'Neobacimyx (Salt/Mix)', 'component of Neo-Cortef', 'Clear-Aid (Salt/Mix)', 'Opera_ID_774', 'Vanicream HC Anti-Itch', 'Hydrocortisone (acetate)', 'Neo-Cortef (Salt/Mix)', 'Hydrocortisone Acetate 1%', 'Aftate Hydrocortisone Cream', 'Hc45', 'Terra-Cortril (Salt/Mix)', 'Immediate ComfortBioelements', 'Lidamantle-HC (Salt/Mix)', 'Thompson Hydrocortisone 1%', 'ProctoFoam-HC (Salt/Mix)', 'SCHEMBL7419', 'Proctocream-HC (Salt/Mix)', 'CHEMBL1091', 'DOG MX-HYDROCORTISONE', 'Ancalima Hydrocortisone Cream', 'Corticaine Cream (Salt/Mix)', 'MLS001076491', 'MLS002207225', 'MLS002548890', 'Cortisporin Cream (Salt/Mix)', 'Medi-First 1% Hydrocortisone', 'Medi-First Hydrocortisone 1%', 'American Safety and First Aid', 'Green Guard Hydrocortisone 1%', 'Hair SanityHair Sanity Part I', 'MEGxm0_000464', 'NSC741', 'Coly-Mycin S Otic (Salt/Mix)', 'MySimplePetLab Itchy Ear Relief', 'ACon0_000402', 'ACon1_000363', 'ADVANCED ANTI-ITCH THERAPY', 'DTXSID20962156', 'HMS2090M06', 'HMS2230H03', 'HMS2235G21', 'HMS3259E05', 'HMS3714D04', 'Medi-First Plus Hydrocortisone 1%', '42016-02-4', 'HY-B1183', 'Hydrocortisone acetate (JP17/USP)', 'HYDROCORTISONE ACETATE [JAN]', '17-Hydroxycorticosterone 21-acetate', 'BDBM50474607', 'HYDROCORTISONE ACETATE [INCI]', 'LMST02030093', 's5501', 'HYDROCORTISONE ACETATE [VANDF]', '17-Hydroxycorticosterone, 21-acetate', 'AKOS015919714', 'CAREALL HydrocortisoneMaximum Strength', 'PREDNISOLONE ACETATE IMPURITY A', 'CCG-220891', 'CS-4792', 'DB14539', 'HYDROCORTISONE ACETATE [WHO-DD]', 'HYDROCORTISONE ACETATE [WHO-IP]', 'KS-1070', 'NC00457', 'HYDROCORTISONE 21-ACETATE [MI]', 'NCGC00021277-03', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', 'HYDROCORTISONE ACETATE [GREEN BOOK]', 'HYDROCORTISONE ACETATE [ORANGE BOOK]', 'Hydrocortisone 21-acetate, >=98% (HPLC)', 'HYDROCORTISONI ACETAS [WHO-IP LATIN]', 'NS00008477', 'PREDNISOLONE ACETATE IMPURITY A [EP]', 'EN300-50291', 'Hydrocortisone acetate for peak identification', 'Hydrocortisone AcetateAntipruritic (Anti-Itch)', 'Anti-Itch Vulva Cream 1 Hydrocortisone Acetate', 'C02821', 'D00165', 'D97703', 'AB00430024-17', 'A827940', 'Biocorneum HC Advanced Scar Supervision Anti-itch', 'Chloromycetin Hydrocortisone Ophthalmic (Salt/Mix)', 'SR-01000000170', '11.beta.17.alpha.-Dihydroxy-21-acetoxypregesterone', 'BIOCORNEUM ADVANCED SCAR TREATMENT ANTI-ITCH', 'Hydrocortisone 21-acetate, Sigma Reference Standard', 'Q-201212', 'SR-01000000170-3', '11.beta.,17.alpha.-Dihydroxy-21-acetoxypregesterone', 'BRD-K11612998-001-01-6', 'Q27102474', '21-Acetoxy-4-pregnene-11beta,17alpha-diol-3,20-dione', 'Hydrocortisone 21-acetate, tested according to Ph.Eur.', 'PROMIKA ANTI-ITCH HYDROCORTISONEFOR CATS AND DOGS', 'Z600425184', '21-Acetoxy-11.beta.,17-dihydroxypregn-4-en-3,20-dione', '21-Acetoxy-11.beta.,17-dihydroxypregn-4-ene-3,20-dione', 'Hydrocortisone 21-acetate, meets USP testing specifications', 'Pregn-4-ene-3, 11.beta.,17,21-trihydroxy-, 21-acetate', 'Well and Good Relieve Itching and Soothe Skin Irritations', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-acetate', '4-Pregnene-11beta,17alpha,21-triol-3,20-dione 21-acetate', 'Hydrocortisone 21-acetate, VETRANAL(TM), analytical standard', 'HYDROCORTISONE SODIUM SUCCINATE IMPURITY B [EP IMPURITY]', 'Vagisil Anti-itch Creme Maximum Strength Sensitive Skin Formula', 'WLN: L E5 B666 OV MUTJ A CQ E FV1OV1 FQ -B&ACEF', '(11beta)-21-Acetyloxy)-11,17-dihydroxypregn-4-ene-3,20-dione', '21-Acetoxy-11.beta.,17.alpha.-dihydroxypregn-4-ene-3,20-dione', '21-Acetoxy-11.beta.17.alpha.-dihydroxypregn-4-ene-3,20-dione', 'Hydrocortisone 21-acetate, Antibiotic for Culture Media Use Only', 'HYDROCORTISONE HYDROGEN SUCCINATE IMPURITY B [EP IMPURITY]', 'Pregn-4-ene-3, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-', 'Pregn-4-ene-3,20-dione, 11.beta.,17,21-trihydroxy-, 21-acetate', '11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl acetate, (11.beta.)-', '11.beta.,17.alpha.,21-Trihydroxypregn-4-ene-3,20-dione 21-acetate', 'Hydrocortisone acetate, British Pharmacopoeia (BP) Reference Standard', 'Hydrocortisone acetate, European Pharmacopoeia (EP) Reference Standard', 'Hydrocortisone acetate, United States Pharmacopeia (USP) Reference Standard', 'Pregn-4-ene-3,20-dione, 21-(acetoxy)-11,17-dihydroxy-, (11-.beta.)-', 'Hydrocortisone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', '[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate', '2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', 'acetic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester', 'Hydrocortisone acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', '2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', '2-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methylbenzyl)-3-oxo-2,3-dihydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', 'Hydrocortisone 21-acetate; Cortisol 21-acetate', 'hydrocortisone acetate', 'Hydrocortisone acetate', '50-03-3']	404.219889	2.3524000000000003	both	mcebio	pluskal_mce_1D2_M7_id
NYNZQNWKBKUAII-KBXCAEBGSA-N	NYNZQNWKBKUAII	O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1	O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1	Larotrectinib	['Larotrectinib', 'LOXO-101', '1223403-58-4', 'ARRY-470', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'LOXO 101', 'Vitrakvi', 'ARRY 470', 'PF9462I9HX', 'BAY2757556', 'BAY-2757556', 'UNII-PF9462I9HX', 'LOXO101', '(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib (LOXO-101 free base)', '1-Pyrrolidinecarboxamide, N-(5-((2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxy-, (3S)-', 'example 14 (US8865698 B2)', 'example 14 [US8865698 B2]', '1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-', 'larotrectinibum', '(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib [INN]', 'LAROTRECTINIB [MI]', 'ARRY-470; larotrectinib', 'Larotrectinib (USAN/INN)', 'Larotrectinib [USAN:INN]', 'LAROTRECTINIB [USAN]', 'ARRY470', 'LAROTRECTINIB [WHO-DD]', 'AMY264', 'GTPL8909', 'SCHEMBL2241012', 'CHEMBL3889654', 'L01XE53', 'C21H22F2N6O2', 'NYNZQNWKBKUAII-KBXCAEBGSA-N', 'BDBM136597', 'DTXSID101020707', 'BCP16262', 'EX-A1981', 'MFCD28902192', 'NSC785570', 'NSC801004', 's5860', 'AKOS027338709', 'CS-5722', 'DB14723', 'NSC-785570', 'NSC-801004', 'AC-33660', 'AS-35231', 'HY-12866', 'NS00133777', 'D11137', 'EN300-7411765', 'US8865698, 14', 'Q27081513', 'ARRY-470;ARRY 470 : LOXO-101; LOXO101; Larotrectinib', '(3S)-N-(5-((2R)-2-(2,5-DIFLUOROPHENYL)PYRROLIDIN- 1-YL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)-3-HYDROXYPYRROLIDINE- 1-CARBOXAMIDE', '(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine- 1-carboxamide', '(3S)-N-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-pyrrolidine-1-carboxamide', '(S)-N-(5 -((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin -1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)-pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3 yl)-3-hydroxypyrrolidine-1-carboxamide', '3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'J3.628.138C', 'ARRY470;ARRY-470;ARRY 470;LOXO 101;LOXO101;Larotrectinib', '1223405-08-0', 'Larotrectinib sulfate', 'LOXO-101 sulfate', 'ARRY-470 sulfate', 'LOXO-101 (sulfate)', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide sulfate', 'RDF76R62ID', 'Larotrectinib sulfate [USAN]', 'Larotrectinib (LOXO-101 sulfate)', '(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;sulfuric acid', '1-Pyrrolidinecarboxamide, N-(5-((2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxy-, (3S)-, sulfate (1:1)', 'Larotrectinib sulfate;LOXO101', 'Vitrakvi (TN)', '1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-, sulfate (1:1)', 'Larotrectinib (LOXO-101) sulfate', 'Larotrectinib sulphate', 'LOXO-101(sulfate)', 'ARRY-470 (sulfate)', 'UNII-RDF76R62ID', 'SCHEMBL2239598', 'CHEMBL3989939', 'EX-A1981A', 'DTXSID401026485', 'HMS3886N19', 'Larotrectinib sulfate (JAN/USAN)', 'LAROTRECTINIB SULFATE [MI]', 'LAROTRECTINIB SULFATE [JAN]', 'AMY12423', 'HY-12866A', 'MFCD29472286', 's7960', 'LAROTRECTINIB SULFATE [WHO-DD]', 'CCG-269890', 'CS-5314', 'AC-30671', 'BL161518', 'MS-29743', 'LAROTRECTINIB SULFATE [ORANGE BOOK]', 'D11138', '(3S)-N-{5-[(2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide sulfate (1:1)', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)-pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide hydrogen sulfate', 'LOXO-101 (sulfate); ARRY-470 (sulfate)', 'Larotrectinib', 'Larotrectinib sulfate', '1223405-08-0']	428.17723	1.91736	positive	mcebio	pluskal_mce_1D2_M7_id
NMHMNPHRMNGLLB-UHFFFAOYSA-N	NMHMNPHRMNGLLB	O=C(O)CCc1ccc(O)cc1	O=C(O)CCc1ccc(O)cc1	3-(4-Hydroxyphenyl)propionic acid	"['3-(4-Hydroxyphenyl)propionic acid', '501-97-3', 'Phloretic acid', '3-(4-Hydroxyphenyl)propanoic acid', 'desaminotyrosine', 'Benzenepropanoic acid, 4-hydroxy-', 'Dihydro-p-coumaric acid', 'Hydro-p-coumaric acid', '4-Hydroxyphenylpropionic acid', 'p-Hydroxyhydrocinnamic acid', '3-(p-Hydroxyphenyl)propionic acid', '4-Hydroxybenzenepropanoic acid', 'p-Hydroxyphenylpropionic acid', '4-HYDROXYHYDROCINNAMIC ACID', 'HYDROXYPHENYL PROPIONIC ACID', 'Hydrocinnamic acid, p-hydroxy-', 'beta-(p-Hydroxyphenyl)propionic acid', 'Phloretinic acid', 'NSC 40949', 'Dihydrocoumaric acid', ""3-(4'-Hydroxyphenyl)propionic acid"", '3-(4-Hydroxyphenyl)-propionic acid', 'MFCD00002778', '6QNC6P18SR', ""4'-Hydroxyphenylpropionic acid"", '4-hydroxy-benzenepropanoic acid', 'CHEBI:32980', 'NSC-40949', '.beta.-(p-Hydroxyphenyl)propionic acid', 'uHLORETIC ACID', '3-(p-Hydroxyphenyl)propionate', 'EINECS 207-931-3', 'UNII-6QNC6P18SR', 'p-hydroxy-hydrocinnamic acid', 'BRN 2209841', 'Phloretinate', 'AI3-31909', 'hydro-p-coumarate', 'Dihydro-p-coumarate', 'CADMIUMNITRATE', 'p-Hydroxyhydrocinnamate', 'p-hydroxy-hydrocinnamate', 'p-hydroxyphenylpropionate', '3-(p-HYDROXYPHENYL)-PROPIONIC ACID', 'hydroxy-hydrocinnamic acid', '4-Hydroxybenzenepropanoate', 'N-hydroxysuccinimide ester', '4-Hydroxybenzylacetic Acid', '4-hydroxy-benzenepropanoate', 'bmse010064', 'p-hydroxy-benzene propionate', '4-hydroxyphenylpropanoic acid', 'Oprea1_221751', 'SCHEMBL35486', '4-(4-Hydroxyphenylpropanoate', '4-10-00-00631 (Beilstein Handbook Reference)', 'b-(p-Hydroxyphenyl)propionate', 'P-Hydroxybenzene propanoic acid', '3-(4-Hydroxyphenyl)-propionate', 'beta-(p-hydroxyphenyl)propionate', 'CHEMBL1172560', 'DTXSID2075427', '3-(para-Hydroxyphenyl)propionate', '4-(4-Hydroxyphenylpropanoic acid', ""3-(4'-Hydroxyphenyl)-propionate"", '3-(4-Hydroxy-phenyl)-propionate', '3-(p-hydroxyphenyl)propanoic acid', '4-(2-CARBOXYETHYL)PHENOL', '4-hydroxy-(9CI)benzenepropanoate', 'b-(p-Hydroxyphenyl)propionic acid', 'BDBM231636', 'NSC40949', 'NSC65596', '3(4-hydroxy phenyl) propionic acid', '3-(4-hydroxy-phenyl)propanoic acid', '3-(4-hydroxy-phenyl)propionic acid', '3-(4-hydroxyphenyl)-propanoic acid', '3-[4-hydroxy phenyl]propionic acid', '2,3-DIHYDRO-P-COUMARIC ACID', '3-(para-Hydroxyphenyl)propionic acid', 'BBL012597', 'NSC-65596', 's3795', 'STK803270', '3-(4 Hydroxy-phenyl)-propionic acid', ""3-(4'-Hydroxyphenyl)-propionic acid"", '3-(4-hydroxy phenyl) propionic acid', '3-(4-Hydroxy-phenyl)-propanoic acid', '3-(4-Hydroxy-phenyl)-propionic acid', '4-hydroxy-(9CI)benzenepropanoic acid', '3-(para-Hydroxyphenyl)-propionic acid', 'AKOS000193936', 'AB00269', 'AC-5144', 'AT13193', 'CCG-266325', 'CS-W016062', 'DB03897', 'HY-W015346', 'propanoic acid, 3-(4-hydroxyphenyl)-', 'PS-5760', 'P-HYDROXY-BENZENE PROPIONIC ACID', 'NCGC00382803-03', '3-(4-Hydroxyphenyl)propionic acid, 98%', '3-(4-HYDROXYPHENYL) PROPIONIC ACID', 'DB-021662', 'AM20050166', 'H0599', 'NS00014704', 'EN300-50375', 'C01744', 'M03860', 'AQ-358/40179730', 'Q-200485', 'Q7186527', 'F2191-0066', 'Z317038012', 'InChI=1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12', '3-(4-hydroxyphenyl)propanoate', 'ACT03275', 'FT-0613674', '3-(4-Hydroxyphenyl)propionic acid', 'Desaminotyrosine', '501-97-3']"	166.062994	0.89228	missing	mcebio	pluskal_mce_1D2_M7_id
OVCDSSHSILBFBN-UHFFFAOYSA-N	OVCDSSHSILBFBN	CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	amodiaquine	['amodiaquine', '86-42-0', 'Amodiaquin', 'Flavoquine', 'Camoquin', 'Camoquine', 'Camochin', 'Camoquinal', 'Miaquin', 'Amodiaquinum', 'Amodiaquine, ring-closed', 'Cam-AQ1', 'Amodiachinum', 'Amodiaquina', 'Sunoquine', '4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL', 'CAM-AQI', '4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol', 'SN 10,751', 'S. N. 10751', 'Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-', 'NSC 13453', 'CHEBI:2674', '7-Chloro-4-(3-diethylaminomethyl-4-hydroxyanilino)quinoline', 'NSC-13453', '7-Chloro-4-(3-diethylaminomethyl-4-hydroxyphenylamino)quinoline', 'CHEMBL682', '4-((7-Chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)phenol', '4-[(7-Chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]phenol', 'Phenol, 4-((7-chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)-', 'GNF-Pf-5648', 'Amodiachin', '4-((7-Chloro-4-quinolyl)amino)-alpha-(diethylamino)-o-cresol', 'NSC13453', 'Amodiaquin (dihydrochloride dihydrate)', '220236ED28', 'Amodiaquinum [INN-Latin]', 'CQA', 'Amodiaquina [INN-Spanish]', 'Amodiaquine USP24', '4-[(7-chloro-4-quinolyl)amino]-alpha-(diethylamino)-o-cresol', 'EINECS 201-669-3', 'BRN 0300962', 'Alphaquine', 'Amdaquine', 'Amoquin', 'Amodiaquine [USP:INN:BAN]', 'CCRIS 8486', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-.alpha.-(diethylamino)-', 'o-Cresol, 4-[(7-chloro-4-quinolyl)amino]-.alpha.-(diethylamino)-', 'Quinoline, 7-chloro-4-((3-((diethylamino)methyl)-4-hydroxyphenyl)amino)-', 'Quinoline, 7-chloro-4-[[3-[(diethylamino)methyl]-4-hydroxyphenyl]amino]-', '4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol', 'HSDB 7457', '2aou', 'UNII-220236ED28', 'AMODIAQUIN [MI]', 'WR-002977', 'Amodiaquine (USP/INN)', 'Prestwick0_000309', 'Prestwick1_000309', 'Prestwick2_000309', 'Prestwick3_000309', 'AMODIAQUINE [INN]', 'AMODIAQUINE [HSDB]', 'Epitope ID:131784', 'AMODIAQUINE [VANDF]', 'AMODIAQUINE [MART.]', 'Oprea1_019229', 'SCHEMBL44152', 'AMODIAQUINE [WHO-DD]', 'AMODIAQUINE [WHO-IP]', 'BSPBio_000278', '5-22-10-00283 (Beilstein Handbook Reference)', 'MLS001304065', 'AMODIAQUINE; FLAVOQUINE', 'SPBio_002497', 'BPBio1_000306', 'DTXSID2022597', 'GTPL10018', 'HY-B1322A', 'OVCDSSHSILBFBN-UHFFFAOYSA-N', '4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol', 'AMODIAQUINE [USP IMPURITY]', 'HMS2236K03', 'HMS3372M02', 'AMODIAQUINE [USP MONOGRAPH]', 'AMODIAQUINUM [WHO-IP LATIN]', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-alpha-(diethylamino)-', 'BDBM50041457', 's5948', 'AKOS000538864', 'CCG-103317', 'DB00613', 'NCGC00017063-04', 'NCGC00017063-07', 'NCGC00017063-13', 'NCGC00244901-01', 'NCGC00244901-04', 'AC-13295', 'SMR000718769', 'CS-0013340', 'FT-0622359', 'FT-0662117', 'NS00004024', 'SJ000110703', 'VU0472676-1', 'C07626', 'D02922', 'EN300-708791', 'A841639', 'A936101', 'Q239569', 'W-104068', '4-(7-chloroquinolin-4-ylamino)-2-((diethylamino)methyl)phenol', '4-((7-Chloro-4-quinolyl)amino)-.alpha.-(diethylamino)-o-cresol', '4-[(7-Chloro-4-quinolinyl)amino]-.alpha.-(diethylamino)-o-cresol', '2-((BC20H12D10ClN3Ois(ethyl-d5)amino)methyl)-4-((7-chloroquinolin-4-yl)amino)phenol', '1021496-19-4', 'Amodiaquine hydrochloride', 'DB-056928', '6398-98-7', 'Amodiaquine (dihydrochloride dihydrate)', 'Amodiaquin dihydrochloride dihydrate', 'Amodiaquine HCl', 'Amodiaquine dihydrochloride dihydrate', '4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride dihydrate', 'Amodiaquin HCl hydrate', 'K6PW2S574L', 'Amodiaquine hydrochloride [USP]', 'DTXSID3045568', '6398-98-7 (HCl hydrate)', 'NSC-755863', 'NCGC00017063-01', 'CAS-6398-98-7', '4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol dihydrate dihydrochloride', '4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrate;dihydrochloride', 'Amodiaquine hydrochloride (USP)', 'CAMOQUIN HYDROCHLORIDE', '4-((7-Chloro-4-quinolyl)amino)-alpha-(diethylamino)-o-cresol dihydrochloride dihydrate', 'CHEBI:50652', 'Phenol, 4-((7-chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)-, dihydrochloride, dihydrate', 'CAM-AQ 1', 'UNII-K6PW2S574L', '4-[(7-Chloro-4-quinolyl)amino]-alpha-(diethylamino)-O-cresol dihydrochloride dihydrate', 'Amodiaquin dihydrochlorid-2-wasser', 'Prestwick_677', 'SN 10751', 'Amodiaquini hydrochloridum', 'Amodiaquin diHCl dihydrate', 'Camoquin hydrochloride (TN)', 'Amodiaquindihydrochloridedihydrate', 'CHEMBL1357648', 'DTXCID1025568', 'S4589 Amodiaquin (dihydrochlori', 'HMS1568N20', 'HY-B1322', 'Tox21_110765', 'MFCD09260307', 's4589', 'AKOS016339633', 'CCG-220309', 'CS-4895', 'KS-1326', 'KS-5250', 'NSC 755863', '4-(7-Chloro-4-quinolinylamino)-2-(diethylaminomethyl)phenol dihydrochloride dihydrate', 'AMODIAQUINE HYDROCHLORIDE [MART.]', 'AMODIAQUINE HYDROCHLORIDE [VANDF]', 'NCGC00017063-02', 'NCGC00017063-03', 'AMODIAQUINE HYDROCHLORIDE [USP-RS]', 'AMODIAQUINE HYDROCHLORIDE [WHO-DD]', 'AMODIAQUINE HYDROCHLORIDE [WHO-IP]', 'DB-054591', 'FT-0740309', 'A16405', 'AMODIAQUINE HYDROCHLORIDE [ORANGE BOOK]', 'D02466', 'D95328', 'AMODIAQUINE HYDROCHLORIDE [USP MONOGRAPH]', 'AMODIAQUINI HYDROCHLORIDUM [WHO-IP LATIN]', 'A834604', 'AMODIAQUINE DIHYDROCHLORIDE DIHYDRATE [MI]', 'AMODIAQUINE HYDROCHLORIDE DIHYDRATE [WHO-DD]', 'Q27122169', 'Z1552192759', '4-[(7-chloranylquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol dihydrate dihydrochloride', '4-[(7-chloro-4-quinolinyl)amino]-2-(diethylaminomethyl)phenol dihydrate dihydrochloride', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-alpha-(diethylamino)-, dihydrochloride, dihydrate', 'amodiaquine', 'Amodiaquine (dihydrochloride dihydrate)', '6398-98-7']	355.14514	3.472440000000001	both	mcebio	pluskal_mce_1D2_M7_id
FOPALECPEUVCTL-QMMMGPOBSA-N	FOPALECPEUVCTL	CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)O	CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O	186268-78-0	"['186268-78-0', 'GPI-1485', '(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid', 'GPI 1485', '(2S)-1-(1,2-DIOXO-3,3-DIMETHYLPENTYL)-2-PYRROLIDINECARBOXYLIC ACID', '(2S)-1-(3,3-Dimethyl-2-oxopentanoyl)-pyrrolidine-2-carboxylic acid', '(S)-1-(3,3-Dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid', '0709BVY57W', 'L-Proline, 1-(3,3-dimethyl-1,2-dioxopentyl)-', 'UNII-0709BVY57W', ""(2S)-1-(1',2'-DIOXO-3',3'-DIMETHYL-PENTYL)-2-PYRROLIDINE-CARBOXYLIC ACID"", 'SCHEMBL2006950', 'CHEMBL4297382', 'FOPALECPEUVCTL-QMMMGPOBSA-N', 'EX-A7660', '1-(1,2-Dioxo-3,3-dimethylpentyl)-2-pyrrolidine carboxylic acid, 2S', 'MFCD02179274', 'AKOS015991368', 'AKOS016340704', 'DB05814', 'EG-0058', 'GM-1485', 'DB-344621', 'HY-136424', 'CS-0129294', 'NS00072034', 'G13107', 'Q27236238', '(2S)-1(1,2-dioxo-3,3-dimethylpentyl)-2-pyrrolidinecarboxylic Acid', '(S)-1-(3,3-Dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylicacid', '(2S) -1- (1,2-dioxo-3,3-dimethylpentyl) -2-pyrrolidine- carboxylic acid', '(2s)-1-(1, 2-dioxo-3,3-dimethylpentyl)-2-pyrrolidinecarboxylic acid', '(2S)-1-(1,2-dioxo-3 3-dimethylpentyl)-2-pyrrolidinecarboxylic acid', '(2S)-1-(1,2-dioxo-3,3-dimethylpentyl) -2-pyrrolidine-carboxylic acid', '(2S)-1-(1,2-dioxo-3,3-dimethylpentyl) -2-pyrrolidinecarboxylic acid', '(2S)-1-(1,2-dioxo-3,3-dimethylpentyl)-2-pyrrolidine-carboxylic acid', '(2S)-1-(1.2-dioxo-3,3-dimethylpentyl)-2-pyrrolidinecarboxylic Acid', '(2S)-1-(3,3-DIMETHYL-2-OXOPENTANOYL)-2-PYRROLIDINECARBOXYLIC ACID', '(2S)-1-(l,2-dioxo-3,3-dimethylpentyl)-2-pyrrolidinecarboxylic acid', '(2S)-l-(1,2-dioxo-3,3-dimethylpentyl)-2-pyrrolidine-carboxylic acid', '1-(1,2-Dioxo-3,3-dimethylpentyl)-L-proline', 'GM1485', '186268-78-0', 'GPI-1485', '186268-78-0']"	241.131408	1.0673	negative	mcebio	pluskal_mce_1D2_M7_id
UATOAILWGVYRQS-HHHXNRCGSA-O	UATOAILWGVYRQS	CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C	Arachidoyl lysophosphatidyl choline	['Arachidoyl lysophosphatidyl choline', '108341-80-6', '1-Arachidoyl-sn-glycero-3-phosphocholine', '1-eicosanoyl-sn-glycero-3-phosphocholine', '1-Arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine', 'LPC(20:0)', 'PC(20:0/0:0)', 'LysoPC(20:0)', 'LPC(20:0/0:0)', 'Lysophosphatidylcholine(20:0)', 'LysoPC(20:0/0:0)', 'Lysophosphatidylcholine(20:0/0:0)', '1-arachidonyl-glycero-3-phosphocholine', '1-icosanoyl-sn-glycero-3-phosphocholine', '[(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate', '1-arachidoyl-GPC', '20:0 Lyso PC', '1-arachidoyl-GPC (20:0)', 'LyPC(20:0)', 'CHEBI:74968', 'DTXSID401109429', 'GPC(20:0)', 'LMGP01050045', 'LyPC(20:0/0:0)', 'AKOS037646366', 'AS-68401', 'HY-113010', 'CS-0059345', 'Q27145043', '(2R)-2-hydroxy-3-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate', '20:0 Lyso PC, 1-arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine, powder', '(2-{[(2R)-2-hydroxy-3-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium', '3,5,9-Trioxa-4-phosphanonacosan-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide, (7R)-', '3,5,9-Trioxa-4-phosphanonacosan-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide, (R)-', 'Arachidoyl lysophosphatidyl choline', '1-Arachidoyl-sn-glycero-3-phosphocholine', '108341-80-6']	552.402366	6.772000000000009	missing	mcebio	pluskal_mce_1D2_M7_id
VAWYEUIPHLMNNF-OESPXIITSA-N	VAWYEUIPHLMNNF	OCC1OC(OC2(COC3(CO)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	1-Kestose	['1-Kestose', '470-69-9', '1-KESTOTRIOSE', '1F-beta-D-Fructosylsucrose', '02LN7O412C', 'beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside', '(2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-2-((((2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'beta-D-Fruf-(2->1)-beta-D-Fruf-(2->1)-alpha-D-Glup', 'Kestose, 1-', 'O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside', '12505-31-6', '2aez', '(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '1-Kestose?', 'O-D-Fructosylsucrose', '1-FRUCTOSYLSUCROSE', 'Sucrose, O-D-fructosyl-', 'UNII-02LN7O412C', '1(F)-beta-D-fructosylsucrose', '1-Kestose, analytical standard', 'GF-2', 'SCHEMBL21351379', 'CHEBI:16885', 'VAWYEUIPHLMNNF-OESPXIITSA-N', '1F-(beta-D-fructofuranosyl)sucrose', 'HY-N2579', 'EINECS 207-429-4', 's9109', '1F-.BETA.-D-FRUCTOSYLSUCROSE', 'AKOS037515274', 'ALPHA-D-FRUCTOFURANOSYL-ALPHA-D-FRUCTOFURANOSYL-ALPHA-D-GLUCOPYRANOSIDE', 'CCG-269723', '[beta-D-Fru-(2->1)]2-alpha-D-Glup', 'AC-35097', 'AS-56121', 'PD087928', 'J196.187J', 'CS-0022917', 'K0032', 'NS00073956', 'C03661', 'A872211', 'W-202825', 'Q27102129', 'beta-D-Fru-(2->1)-beta-D-Fru-(2->1)-alpha-D-Glup', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl, mono-D-fructofuranoside', 'O-beta-D-Fructofuranosyl-(2.1)-beta-D-fructofuranosyl-alpha-D-glucopyranoside', '(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', '.ALPHA.-D-GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-.BETA.-D-FRUCTOFURANOSYL', 'GF2', 'GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-.BETA.-D-FRUCTOFURANOSYL, .ALPHA.-D-', 'MFCD16660341', 'WURCS=2.0/2,3,2/[a2122h-1a_1-5][ha122h-2b_2-5]/1-2-2/a1-b2_b1-c2', 'WURCS=2.0/2,3,2/[ha122h-2b_2-5][a2122h-1a_1-5]/1-1-2/a1-b2_a2-c1', '1-Kestose', '1-Kestose', '470-69-9']	504.169035	-7.569799999999988	negative	mcebio	pluskal_mce_1D2_M7_id
VWAMTBXLZPEDQO-UZSBJOJWSA-N	VWAMTBXLZPEDQO	CCCN1CC(C)C(O)C(C)(O)C(CC)OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC1C	CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C	Gamithromycin	['Gamithromycin', '145435-72-9', 'Zactran', 'gamithromycinum', 'gamitromicina', 'ML-1709460', 'ML-460', 'ML-1,709,460', 'UNII-ZE856183S0', 'ZE856183S0', 'ML 1709460', 'DTXSID90904260', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-11-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-ethyl-3,4,10-trihydroxy-13-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7-propyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]-1-oxa-7-azacyclopentadecan-15-one', 'GAMITHROMYCIN (EMA EPAR VETERINARY)', 'GAMITHROMYCIN [EMA EPAR VETERINARY]', 'Gamithromycin [USAN:INN]', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-alpha-L-RIBO-HEXOPYRANOSYL)OXY)-2-ETHYL-3,4,10-TRIHYDROXY-3,5,8,10,12,14-HEXAMETHYL-7-PROPYL-11-((3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-beta-D-XYLO-HEXOPYRANOSYL)OXY)-1-OXA-7-AZACYCLOPENTADECAN-15-ONE', 'GAMITHROMYCIN [MI]', 'GAMITHROMYCIN [INN]', 'GAMITHROMYCIN [USAN]', 'CHEMBL2107342', 'CHEBI:195437', 'DTXCID101333409', 'GAMITHROMYCIN [GREEN BOOK]', 'EX-A1349', 'MFCD09954125', 's5328', 'AKOS016007692', 'CS-7858', 'DB11416', 'DS-4441', 'Gamithromycin 100 microg/mL in Methanol', 'AC-32611', 'HY-108365', 'C72760', 'A884620', 'J-008105', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)OXY)-2-ETHYL-3,4,10-TRIHYDROXY-3,5,8,10,12,14-HEXAMETHYL-7-PROPYL-11-((3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-.BETA.-D-XYLO-HEXOPYRANOSYL)OXY)-1-OXA-7-AZACYCLOPENTADECAN-15-ONE', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2,6-dideoxy-3-Cmethyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7-propyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-1-oxa-7-azacyclopentadecan-15-one', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-7-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', '1-OXA-7-AZACYCLOPENTADECAN-15-ONE, 13-((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)OXY)-2-ETHYL-3,4,10-TRIHYDROXY-3,5,8,10,12,14-HEXAMETHYL-7-PROPYL-11-((3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-.BETA.-D-XYLO-HEXOPYRANOSYL)OXY)-, (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-', '1-Oxa-7-azacyclopentadecan-15-one,13-((2,6-dideoy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy 3,5,8,10,12,14-hexamethyl-7-propyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-, ((2R*, 3S*,4R*,5S*,8R*,10R*,11R*,12S*,13S*,14R*))-', '1-Oxa-7-azacyclopentadecan-15-one,13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7-propyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,[2R-(2R*,3S*,4R*,5S*,8R*,10R*,11R*,12S*,13S*,14R*)]-', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8', 'Gamithromycin', 'Gamithromycin', '145435-72-9']	776.539826	2.6809000000000056	both	mcebio	pluskal_mce_1D2_M8_id
YPPSMYLMSKHYAY-UHFFFAOYSA-N	YPPSMYLMSKHYAY	Cc1nc2c(cc1)cc(-c1c(C)ccc(C(=O)c3c(-c4ccccc4)n(C)n(-c4ccccc4)c3=O)c1N)cc2	Cc1nc2c(cc1)cc(-c1c(C)ccc(C(=O)c3c(-c4ccccc4)n(C)n(-c4ccccc4)c3=O)c1N)cc2	CHEMBL3407862	['CHEMBL3407862', '4-[2-Amino-4-Methyl-3-(2-Methylquinolin-6-Yl)benzoyl]-1-Methyl-2,5-Diphenyl-1,2-Dihydro-3h-Pyrazol-3-One', 'AMG-PERK-44', '1644664-21-0', 'SCHEMBL23943615', 'BDBM50072036', 'NCGC00480730-01', 'Q27454272', '3Z5', '4-[2-Amino-4-methyl-3-(2-methyl-6-quinolinyl)benzoyl]-1,2-dihydro-1-methyl-2,5-diphenyl-3H-pyrazol-3-one', 'J3.503.450A', '4-[2-Amino-4-methyl-3-(2-methyl-6-quinolinyl)benzoyl]-1-methyl-2,5-diphenyl-1H-pyrazole-3(2H)-one', '1883548-84-2', 'AMG PERK 44', 'PERK-IN-44', 'AMGPERK44', '4-[2-Amino-4-methyl-3-(2-methyl-6-quinolinyl)benzoyl]-1,2-dihydro-1-methyl-2,5-diphenyl-3H-pyrazol-3-one hydrochloride', 'SCHEMBL23924302', 'HY-12661A', 'AKOS027470200', 'MS-30188', 'CS-0033295', '4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenylpyrazol-3-one;hydrochloride', 'CHEMBL3407862', 'AMG PERK 44', '1883548-84-2']	524.221226	5.410210000000005	positive	mcebio	pluskal_mce_1D2_M8_id
HTIQEAQVCYTUBX-UHFFFAOYSA-N	HTIQEAQVCYTUBX	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	amlodipine	['amlodipine', '88150-42-9', 'Norvasc', 'Amlocard', 'Coroval', 'Lipinox', 'Amlodipino', 'Amlodipinum', 'Amlodipine Free Base', 'AMLODIPINE BASE', 'Caduet', 'Istin', 'Amlodipinum [Latin]', 'CHEBI:2668', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Amlodis', 'UNII-1J444QC288', 'HSDB 7079', 'HGP0904', 'UK-4834011', 'HGP-0904', 'Norvasc (TN)', 'CKD-330 COMPONENT AMLODIPINE', '1J444QC288', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXSID7022596', 'EC 425-820-1', 'Amlodipino [Spanish]', '88150-42-9 (free base)', 'Amlodipinum (Latin)', 'MFCD00864687', '(R)-Amlodipine-d4', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', 'Amlodipine [INN:BAN]', 'AMLODIPINE (MART.)', 'AMLODIPINE [MART.]', 'Racemic Amlodipine', '(RS)-3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylat', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-', '3-ethyl 5-methyl 2-{[(2-aminoethyl)oxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'SR-05000001461', 'NCGC00165957-04', 'Amlodipine 100 microg/mL in Acetonitrile', 'amlodipina', '(RS)-3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[2-aminoethoxymethyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', 'amlodipine (NORVASC)', 'AMLODIPINE [MI]', 'Amlodipine (USP/INN)', 'AMLODIPINE [INN]', 'Spectrum2_000486', 'Spectrum3_001004', 'Spectrum4_001132', 'Spectrum5_001550', 'AMLODIPINE [VANDF]', 'AMLODIPINE [WHO-DD]', 'CHEMBL1491', 'SCHEMBL26478', 'BSPBio_002727', 'KBioGR_001643', '3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'MLS001401409', 'AMLODIPINE [EMA EPAR]', 'BIDD:GT0810', 'SPBio_000351', 'DTXCID302596', 'GTPL6981', 'AMLODIPINE [ORANGE BOOK]', 'CHEMBL3211346', 'CHEMBL3304444', 'KBio3_001947', 'C08CA01', 'Copalia (amlodipine + valsartan)', 'Morphine Sulfate Pentahydrate USP', 'BCPP000403', 'HMS2052N03', 'HMS2089H07', 'HMS2231K08', 'HMS3370G17', 'HMS3394N03', 'HMS3651I04', 'HMS3713C10', 'BCP02420', 'HY-B0317', 'BDBM50088383', 's1905', 'AKOS015843475', 'AC-4535', 'BCP9000295', 'CCG-101157', 'CCG-220414', 'DB00381', 'NC00407', 'NCGC00165957-01', 'NCGC00165957-02', 'NCGC00165957-03', 'NCGC00165957-05', 'NCGC00165957-07', '3-Ethyl 5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', 'AS-13747', 'BA164164', 'CPD000469198', 'O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'PD003146', 'PD033068', 'SMR000469198', 'SY104813', 'UK-48340', 'FT-0602653', 'FT-0657130', 'FT-0662111', 'FT-0662112', 'NS00000043', 'SW220228-1', 'C06825', 'D07450', 'EN300-708796', 'AB01209618-01', 'AB01274726-01', 'AB01274726-02', 'AB01274726_03', 'AB01274726_04', 'AB01274726_05', 'Katerzia (amlodipine oral suspension, 1 mg/mL)', 'A842481', 'Q411347', 'Katerzia&reg (amlodipine oral suspension, 1 mg/mL)', 'SR-05000001461-3', 'SR-05000001461-4', 'SR-05000001461-5', 'BRD-A22032524-074-02-4', 'BRD-A22032524-074-03-2', 'BRD-A22032524-074-04-0', '2-(2-aminoethoxy)methyl-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methylester', '2-[2-Aminoethoxymethyl]-3-ethoxycarbonyl-4-(2-chlorophenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE', '3-ethyl 5-methyl ester 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid', '3-Ethyl 5-methylester, (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl 5-methylester, (+/-)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylate', '3-Ethyl-5-methyl (.+/-.)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-1-deuterio-2-[2-(dideuterioamino)ethoxymethyl]-6-methyl-4H-pyridine-3,5-dicarboxylate', 'Amvaz', 'Amdepin', 'Amdipin', 'Amlodin', 'Pelmec', '(S)-Amlodipine-d4', 'STL356053', '2-[(2-Aminoethoxy)-methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5- pyridinedicarboxylic acid 3-ethyl 5-methyl ester benzene sulfonate', 'amlodipine', 'Amlodipine', '88150-42-9']	408.1452	2.211590000000001	positive	mcebio	pluskal_mce_1D2_M8_id
OWYMWLCFHDHVAH-UKTHLTGXSA-N	OWYMWLCFHDHVAH	CCCCCCCCC=C1C=C(C(F)(F)F)c2cc(O)c(O)cc12	CCCCCCCC/C=C1\C=C(C(F)(F)F)c2cc(O)c(O)cc12	(E/Z)-E64FC26	['(E/Z)-E64FC26', 'E64FC26', '2285446-62-8', '2285446-67-3', 'CHEMBL4751979', 'SCHEMBL21100897', '(E)-1-Nonylidene-3-(trifluoromethyl)-1H-indene-5,6-diol', 'LTI6426', 'OWYMWLCFHDHVAH-UKTHLTGXSA-N', 'GLXC-25559', 'BDBM50550835', 'AKOS040733058', 'HY-122895A', 'MS-25195', 'CS-0114217', 'G17510', '(1E)-1-nonylidene-3-(trifluoromethyl)indene-5,6-diol', '(E/Z)-E64FC26', '(E/Z)-E64FC26', '2285446-67-3']	340.165015	5.156860000000006	negative	mcebio	pluskal_mce_1D2_M8_id
CWWWTTYMUOYSQA-LLVKDONJSA-N	CWWWTTYMUOYSQA	NCCc1c[nH]c(=S)n1C1COc2c(cc(F)cc2F)C1	NCCc1c[nH]c(=S)n1[C@H]1COc2c(cc(F)cc2F)C1	Etamicastat	['Etamicastat', '760173-05-5', 'Etamicastat [INN]', '4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione', '9X96V6DBU4', '5-(2-Aminoethyl)-1-((3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-dihydro-2h-imidazole-2-thione', 'UNII-9X96V6DBU4', 'BIA 5-453', 'SCHEMBL1028587', 'SCHEMBL1560760', 'CHEMBL1196088', 'DTXSID00226940', 'CWWWTTYMUOYSQA-LLVKDONJSA-N', 'AKOS040733131', 'DB15288', 'HY-14838', 'CS-0003588', 'Q27273344', '(R)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1H-imidazole-2(3H)-thione', '5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione', '677773-32-9', 'Etamicastat (hydrochloride)', 'Etamicastat HCl', '677773-32-9 (HCl)', '(R)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydro-2H-imidazole-2-thione hydrochloride', '(R)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione hydrochloride', 'SCHEMBL754501', 'CHEMBL555886', 'SCHEMBL1561183', 'HY-14838A', 'MS-25353', 'CS-0077612', 'E77325', '(R)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1H-imidazole-2(3H)-thione hydrochloride', '2-[3-[(3R)-6,8-Difluoro-3,4-dihydro-2H-chromen-3-yl]-2-sulfanylidene-1H-imidazol-4-yl]ethylazanium;chloride', '4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione;hydrochloride', 'BIA 5-453 (hydrochloride)', 'Etamicastat', 'Etamicastat (hydrochloride)', '677773-32-9']	311.09039	1.92946	positive	mcebio	pluskal_mce_1D2_M8_id
UUJHFIBEJJLZBF-UHFFFAOYSA-N	UUJHFIBEJJLZBF	O=C1c2ccccc2C(=O)c2c(NCCc3ccc(O)cc3)ccc(NCCc3ccc(O)cc3)c12	O=C1c2ccccc2C(=O)c2c(NCCc3ccc(O)cc3)ccc(NCCc3ccc(O)cc3)c12	96969-83-4	['96969-83-4', 'JFD00244', 'BML-266', '1,4-BIS[(P-HYDROXYPHENETHYL)AMINO]-ANTHRAQUINONE', '1,4-bis[2-(4-hydroxyphenyl)ethylamino]anthracene-9,10-dione', 'CHEMBL425294', 'SCHEMBL3886741', 'DTXSID20384692', 'CHEBI:125674', 'UUJHFIBEJJLZBF-UHFFFAOYSA-N', 'HMS3261L04', 'WDA96983', 'Tox21_500611', '9,10-Anthracenedione, 1,4-bis[[2-(4-hydroxyphenyl)ethyl]amino]-', 'BDBM50156763', 'CCG-41282', 'MFCD00208443', 'AKOS028111649', 'LP00611', 'SDCCGSBI-0633736.P001', 'NCGC00186017-01', 'NCGC00186017-05', 'NCGC00261296-01', 'AS-16734', 'HY-108986', 'CS-0033891', 'JFD00244, >=98% (HPLC), solid', 'G12471', '1,4-bis[2-(p-hydroxyphenyl)ethylamino]anthraquinone', 'SR-01000631372-1', '1,4-bis[2-(4-hydroxyphenyl)ethylamino]anthraquinone', '1,4-bis[2-(p-hydroxyphenyl)ethylamino] anthraquinone', 'BRD-K93300946-001-01-2', 'Q27216285', '1,4-bis(4-hydroxyphenethylamino)anthracene-9,10-dione', '1,4-BIS({[2-(4-HYDROXYPHENYL)ETHYL]AMINO})ANTHRACENE-9,10-DIONE', '96969-83-4', 'JFD00244', '96969-83-4']	478.189257	3.168100000000001	positive	mcebio	pluskal_mce_1D2_M8_id
ICMGLRUYEQNHPF-UHFFFAOYSA-N	ICMGLRUYEQNHPF	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	urapidil	['urapidil', '34661-75-1', 'Ebrantil', 'Eupressyl', 'Mediatensyl', 'Uraprene', '6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil', 'NSC 310405', 'B-66256', '6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione', 'NSC-310405', 'A78GF17HJS', '6-(3-(4-(o-Methoxyphenyl)-1-piperazinyl)propylamino)-1,3-dimethyluracil', 'MLS003115907', 'DTXSID9021425', 'NCGC00016066-07', 'Ebrantil (TN)', '6-((3-(4-(o-Methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyluracil', '2,4(1H,3H)-Pyrimidinedione, 6-((3-(4-(2-methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyl-', '6-((3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', '6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'Urapidilum', 'Urapidilum [INN-Latin]', '6-[[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil', '6-[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propylamino]-1,3-dimethyluracil', '2,4(1H,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-', '6-((3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'EINECS 252-130-4', 'CAS-64887-14-5', 'UNII-A78GF17HJS', 'Urapidil [INN:BAN:JAN]', 'BRN 0725782', 'Urapidil,(S)', 'Spectrum_001360', 'Tocris-1772', 'SpecPlus_000683', 'Lopac-U-100', 'URAPIDIL [INN]', 'URAPIDIL [JAN]', 'URAPIDIL [MI]', 'Prestwick0_000905', 'Prestwick1_000905', 'Prestwick2_000905', 'Prestwick3_000905', 'Spectrum2_001172', 'Spectrum3_001557', 'Spectrum4_000233', 'Spectrum5_001611', 'Urapidil (JP17/INN)', 'URAPIDIL [MART.]', 'URAPIDIL [WHO-DD]', '2,4(1H,3H)-dione', 'Lopac0_001265', 'SCHEMBL48992', 'BSPBio_000750', 'BSPBio_003034', 'KBioGR_000925', 'KBioSS_001840', '5-25-15-00402 (Beilstein Handbook Reference)', 'DivK1c_006779', 'SPECTRUM1503100', 'SPBio_001183', 'SPBio_002949', 'BPBio1_000826', 'CHEMBL279229', 'DTXCID501425', 'CHEBI:32278', 'KBio1_001723', 'KBio2_001840', 'KBio2_004408', 'KBio2_006976', 'KBio3_002534', 'BCPP000025', 'HMS1922E11', 'BCP02494', 'HY-B0716', 'Tox21_110298', 'BDBM50237617', 'CCG-40329', 'MFCD00133908', 'NSC310405', 's5965', 'propylamino)-1,3-dimethylpyrimidine-', 'AKOS015896920', 'AC-8246', 'DB12661', 'KS-5208', 'SDCCGSBI-0051232.P004', 'URACIL, 1,3-DIMETHYL-6-(3-(4-(o-METHOXYPHENYL)-1-PIPERAZINYL)PROPPYLAMINO)-', 'NCGC00016066-01', 'NCGC00016066-02', 'NCGC00016066-03', 'NCGC00016066-04', 'NCGC00016066-05', 'NCGC00016066-06', 'NCGC00016066-08', 'NCGC00016066-09', 'NCGC00016066-10', 'NCGC00016066-11', 'NCGC00016066-16', 'NCGC00016066-22', 'NCGC00025290-01', 'NCGC00025290-02', 'NCGC00025290-03', 'NCGC00025290-04', 'NCGC00025290-05', 'NCGC00178336-01', 'NCGC00178336-02', '1,3-dimethyl-6-[(3-{4-[2-(methyloxy)phenyl]piperazin-1-yl}propyl)amino]pyrimidine-2,4(1H,3H)-dione', 'SMR001831470', 'BCP0726000257', 'SBI-0051232.P003', 'CAS-34661-75-1', 'AB00514699', 'CS-0009600', 'NS00009232', 'U0085', '6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)', 'D01333', 'F15008', 'AB00053328_10', 'AB00053328_11', 'A822334', 'L005359', 'Q418922', 'W-106718', 'BRD-K73196317-001-02-7', 'BRD-K73196317-003-03-1', 'BRD-K73196317-003-07-2', '6-[3-[4-(2-Methoxyphenyl)piperazinyl]propylamino]-1,3-dimethyluracil', 'Uracil,3-dimethyl-6-[3-[4-(o-methoxyphenyl)-1-piperazinyl]proppylamino]-', 'Uracil, 1,3-dimethyl-6-(3-(4-(o-methoxyphenyl)-1-piperazinyl)propylamino)-', '2,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-', '6-((3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione #', '6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propylamino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', '6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-pyrimidine-2,4-dione;Urapidil', 'Ebrantil, 6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]- amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', '6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', 'STL454353', 'FT-0639207', 'A17074', '64887-14-5', 'Urapidil (hydrochloride)', 'Urapidil hydrochloride', 'Urapidil HCl', 'PVU92PZO12', 'DTXSID2045812', 'NCGC00094502-01', '6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride', 'DTXCID0025812', '6-((3-(4-(2-methoxyphenyl)piperazin-1-yl)propyl)amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione hydrochloride', '6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione monohydrochloride', 'SMR000058525', 'SR-01000075295', 'UNII-PVU92PZO12', 'Urapidilhydrochloride', 'Urapidil Hydrochloride,(S)', 'Urapidil hydrochloride, solid', 'MLS000758309', 'MLS001424033', 'C20H29N5O3.HCl', 'SCHEMBL1321654', 'CHEMBL1256716', 'HY-B0354A', 'HMS1570F12', 'Pharmakon1600-01503100', 'BCP23389', 'Tox21_111286', 'Tox21_501265', 'HB1693', 'MFCD00078601', 'NSC758226', 's2025', 'AKOS015994621', 'Tox21_111286_1', 'AC-8089', 'CCG-100798', 'HS-0064', 'LP01265', 'NC00048', 'NSC-758226', 'URAPIDIL HYDROCHLORIDE [WHO-DD]', 'NCGC00016066-14', 'NCGC00261950-01', 'EU-0101265', 'FT-0675734', 'SW197244-4', 'U-100', 'C76033', 'D08662', 'SR-01000075295-1', 'SR-01000075295-3', 'SR-01000075295-9', 'Q27286781', 'SR-01000075295-10', '6[[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil hydrochloride', '2,4(1H,3H)-Pyrimidinedione, 6-((3-(4-(2-methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyl-, monohydrochloride', '6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propylamino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione hydrochloride', '6-[[3-[4-(2-Methoxyphenyl)-1-pipera zinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimi dinedione hydrochloride', '6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione hydrochloride', 'urapidil', 'Urapidil (hydrochloride)', '64887-14-5']	387.22704	1.2929499999999998	both	mcebio	pluskal_mce_1D2_M8_id
ZLOXMSNKPDWMEF-JENIJYKNSA-N	ZLOXMSNKPDWMEF	Cc1c(-c2ccc(CNC(=O)C3CC(O)CN3C(=O)C(N)C(C)(C)C)cc2)scn1	Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](N)C(C)(C)C)cc2)scn1	1797406-78-0	['1797406-78-0', '(2S,4S)-1-((S)-2-Amino-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', '(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', '(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide', 'CHEMBL5221663', 'SCHEMBL20325457', 'EN300-26682270', '2115897-23-7', '(S,S,S)-AHPC (hydrochloride)', '(S,S,S)-AHPC hydrochloride', '(2S,4S)-1-((S)-2-Amino-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide hydrochloride', '(2S,4S)-1-[(2S)-2-Amino-3,3-dimethyl-butanoyl]-4-hydroxy-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide hydrochloride', '(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride', '(S,S,S)-AHPC HCl', 'SCHEMBL20305808', 'MFCD32062443', 'HY-125845A', 'MS-28613', 'CS-0119149', '(S,S,S)-VH032-NH2 (hydrochloride)', '1797406-78-0', '(S,S,S)-AHPC (hydrochloride)', '2115897-23-7']	430.203862	1.58048	positive	mcebio	pluskal_mce_1D2_M8_id
ZCNBZFRECRPCKU-UHFFFAOYSA-N	ZCNBZFRECRPCKU	O=c1c2ccccc2nc(S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	O=c1c2ccccc2nc(S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	120166-69-0	['120166-69-0', 'R59949', 'diacylglycerol kinase inhibitor ii', 'R 59949', 'R-59949', 'R 59 949', 'DAG Kinase Inhibitor II', 'MLS000069510', '3-(2-(4-(bis(4-fluorophenyl)methylene)piperidin-1-yl)ethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one', '3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one', 'SMR000058550', '3-(2-(4-(Bis(4-fluorophenyl)methylene)-1-piperdinyl)ethyl)-2,3-dihydro-2-thioxo-4(1H)-quinazolinone', 'SCHEMBL317664', 'CHEMBL261131', 'cid_657356', 'GTPL5957', 'STO500', 'BDBM43868', 'DTXSID70152707', 'CHEBI:109551', 'HMS2232E20', 'HMS3229C17', 'HMS3369C17', 'HMS3674M07', 'HSCI1_000348', 'AT22446', 'CCG-206745', 'NCGC00018133-01', 'NCGC00018133-02', 'NCGC00018133-03', 'Diacylglycerol Kinase Inhibitor II, solid', 'MS-29105', 'HY-108355', 'CS-0028440', 'FT-0759122', 'J-004272', 'R-59-949', 'BRD-K31273080-001-01-2', 'Q27077044', 'Diacylglycerol Kinase Inhibitor II - CAS 120166-69-0', '3-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]ethyl]-2-thioxo-1H-quinazolin-4-one', '3-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one', '3-[2-(4-[bis-(4-fluorophenyl)methylene]-1-piperidinyl)ethyl] -2,3-dihydro-2-thioxo-4(1h)quinazolinone', '3-[2-[4-[bis(4-fluorophenyl)methylidene]-1-piperidinyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one', '4(1H)-Quinazolinone,3-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-2,3-dihydro-2-thioxo-', '120166-69-0', 'R59949', '120166-69-0']	489.16864	5.815340000000004	positive	mcebio	pluskal_mce_1D2_M8_id
ATALOFNDEOCMKK-OITMNORJSA-N	ATALOFNDEOCMKK	CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	170729-80-3	['170729-80-3', 'Aprepitant', 'Emend', 'MK-869', 'MK-0869', 'L-754030', 'Aponvie', 'Cinvanti', 'C23H21F7N4O3', '5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one', 'NSC-748825', '1NF15YR6UY', 'CHEMBL1471', 'L-754,030', 'DTXSID3049047', 'CHEBI:499361', 'MK0869', '3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one', '321125-94-4', '5-[[(2R,3S)-2-[(1R)-1-[3,5-BIS(Trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one', 'Aprepitant [USAN]', 'DTXCID801021794', 'MK 869', '3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one', '3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-', '5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one', '5-[(2R,3S)-2-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one', 'MK 0869', 'CAS-170729-80-3', 'Emend (TN)', 'Aprepitant (MK-0869)', 'UNII-1NF15YR6UY', 'aprepitantum', 'L 754030', 'eMende', 'Aprepitant [USAN:INN:JAN]', 'Aprepitant`', 'NCGC00181785-01', 'Cinvanti (TN)', 'aprepitant, form I', 'ONO-7436', 'Aprepitant- Bio-X', 'aprepitant, form II', 'APREPITANT [MI]', 'APREPITANT [INN]', 'APREPITANT [JAN]', 'APREPITANT [VANDF]', 'APREPITANT [MART.]', 'APREPITANT [USP-RS]', 'APREPITANT [WHO-DD]', 'Aprepitant (JAN/USP/INN)', 'MLS006011068', 'APREPITANT [EMA EPAR]', 'SCHEMBL264924', 'GTPL3490', 'APREPITANT [ORANGE BOOK]', 'APREPITANT [EP MONOGRAPH]', 'EX-A212', 'APREPITANT [USP MONOGRAPH]', 'HMS2090N12', 'HMS3714E16', 'HMS3884G05', 'ONO 7436', 'Tox21_113595', 'BDBM50220136', 'MFCD08277635', 'NSC748825', 's1189', 'AKOS015895498', 'AKOS015969344', 'Tox21_113595_1', 'BCP9000312', 'CCG-220747', 'CCG-264854', 'CS-0487', 'DB00673', 'NSC 748825', 'NCGC00181785-11', 'NCGC00344566-01', '3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one', '3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one', '3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,4-dihydro-', '5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one', 'AS-14638', 'BA164216', 'HY-10052', 'SMR002530053', 'Aprepitant (MK-0869, L-754030)', 'Aprepitant,MK-0869, L-754030, Emend', 'C21555', 'D02968', 'EN300-761455', 'AB01274775-01', 'AB01274775_02', 'AB01275535-01', 'SR-05000001531', 'Q-200647', 'SR-05000001531-1', 'BRD-K52827117-001-01-6', 'Z2937147473', 'Aprepitant, United States Pharmacopeia (USP) Reference Standard', '3-(((2R,3S)-3-(P-FLUOROPHENYL)-2-(((.ALPHA.R)-.ALPHA.-METHYL-3,5-BIS(TRIFLUOROMETHYL)BENZYL)OXY)MORPHOLINO)METHYL)-.DELTA.(SUP 2)-1,2,4-TRIAZOLIN-5-ONE.', '3-[((2R,5-bis(trifluoromethyl)benzyl]oxy}morpholino)methyl]-.delta.2-1,2,4-triazolin-5-one', '3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-1,4-oxazinan-4-ylmethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one', '3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one', '3H-1,2,4-Triazol-3-one, 5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, (2R-(2alpha(R*),3alpha))-', '3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-, rel-', '3H-1,2,4-Triazol-3-one,5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-,rel-', '3H-1,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-', '5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2H-1,2,4-triazol-3(4H)-one', 'MK-0869; MK-869; L-754030', '170729-80-3', 'Aprepitant', '170729-80-3']	534.150188	5.578440000000004	both	mcebio	pluskal_mce_1D2_M8_id
QADGBOQVBUXZKO-UHFFFAOYSA-N	QADGBOQVBUXZKO	Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C	Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C	153559-46-7	['153559-46-7', '4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoic acid', 'LG-100064', '4-[(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoic acid', '4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid', '4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)benzoic acid', 'CHEMBL98172', '4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid', '4-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)carbonyl]benzoic acid', 'QADGBOQVBUXZKO-UHFFFAOYSA-N', 'Benzoic acid, 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]-', 'SCHEMBL726140', 'DTXSID20430986', 'AMY24822', 'BCP13041', 'BDBM50032667', 'AKOS015896397', 'BS-15554', 'HY-104070', 'CS-0028110', 'C72902', 'A809439', '4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoicacid', '4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonyl]benzoic acid', '4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]-benzoic acid', '4-[oxo-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid', 'Benzoic acid,4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]-', 'ACT03908', 'MFCD13191327', 'SR-11225', 'FT-0656600', '153559-46-7', 'LG-100064', '153559-46-7']	350.188195	4.9449600000000045	negative	mcebio	pluskal_mce_1D2_M9_id
FTAKPNRZIJEFIG-IZZNHLLZSA-N	FTAKPNRZIJEFIG	CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1cc(OC)c(OC)cc1)c1cc(NC(=O)CCC(=O)O)ccc1	CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(NC(=O)CCC(=O)O)ccc1	SLF-amido-C2-COOH	['SLF-amido-C2-COOH', '1092369-24-8', '4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoic acid', 'Target Protein-binding moiety 13', 'SCHEMBL17859036', 'AKOS037653352', 'HY-107452', 'CS-0028511', 'G16365', 'PROTAC FKBP12-binding moiety 1', 'SLF-amido-C2-COOH', 'SLF-amido-C2-COOH', '1092369-24-8']	624.304681	3.695750000000002	both	mcebio	pluskal_mce_1D2_M9_id
OVSQVDMCBVZWGM-QSOFNFLRSA-N	OVSQVDMCBVZWGM	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Isoquercetin	"['Isoquercetin', 'Isoquercitrin', '482-35-9', 'Hirsutrin', '3-Glucosylquercetin', 'Quercetin 3-glucoside', 'Quercetin 3-o-glucopyranoside', 'Quercetin 3-D-glucoside', 'Quercetol 3-monoglucoside', 'Quercetin 3-O-glucoside', 'Quercetol 3-glucoside', 'CONTIGOSIDE B', 'Quercetin-3-O-glucopyranoside', 'Quercetin 3-monoglucoside', 'Glucosyl 3-quercetin', 'Quercetin 3-beta-glucoside', 'quercetin-3-O-glucoside', 'Isotrifoliin', 'Quercetin 3-beta-O-glucoside', 'quercetin glucoside', 'Quercetin-3-glucose', 'quercetin-3-glucoside', 'Ronacare isoquercetin', 'Glucosyl-3-quercetin', 'Isoquercetin, (-)-', '3-beta-D-Glucosylquercetin', 'UNII-6HN2PC637T', 'NSC 115918', 'BRN 0100989', '6HN2PC637T', 'CCRIS 9340', 'CHEBI:68352', 'quercetin 3-O-beta-D-glucopyranoside', 'NSC-115918', 'Quercetin 3.beta.-glucoside', 'CHEMBL250450', '4-18-00-03493 (Beilstein Handbook Reference)', ""3,3',4',5,7-Pentahydroxyflavone 3-beta-glucoside"", 'MFCD00017746', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Q 5', 'Quercetin 3-O-.beta.-D-glucopyranoside', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-', 'NSC-407304', 'quercetin 3-O-beta-D-glucoside', '2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'SMR000466391', 'Quercetin 3-beta-D-glucoside', 'hydroside', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', 'Isoquercitrin (6)', '3-glucoside isoquercitrin', 'ISOQUERCITRIN [MI]', 'Quercetin 3-b-D-glucoside', 'ISOQUERCETIN [INCI]', 'Quercetin 3-glucopyranoside', 'Quercetin 3-ss-D-glucoside', '4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-', 'IQC-950AN', 'MLS000759532', 'MLS001424096', 'Quercetin 3-O-b-D Glucoside', 'SCHEMBL181306', 'QUERCETIN 3beta-GLUCOSIDE', 'quercetin-3-beta-glucopyranoside', 'ACon1_002134', 'cid_5280804', 'cid_5378597', 'Quercetin 3- beta -D-glucoside', 'OVSQVDMCBVZWGM-QSOFNFLRSA-N', '3-o-beta-d-glucopyranosylquercetin', 'BDBM153265', 'HMS2051B17', 'quercetin-3-o-beta-glucopyranoside', 'HY-N1445', 'BDBM50241354', 'PDSP1_001363', 'PDSP2_001347', 's3842', 'AKOS015896729', 'CCG-100967', 'DB12665', 'NC00217', 'Quercetin-3-O-beta-D-galactopyranoside', '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-', 'quercetin -3-O-beta-D-galactopyranoside', 'AS-35335', 'QUERCETIN-3-O-.BETA.-D-GLUCOSIDE', 'Quercetin 3-glucoside, analytical standard', 'QUERCETIN-3-.BETA.-GLUCOPYRANOSIDE', '3-O-.BETA.-D-GLUCOPYRANOSYLQUERCETIN', 'CS-0016884', 'NS00069794', 'C05623', 'QUERCETIN 3-O-GLUCOPYRANOSIDE [WHO-DD]', 'AB00639942-06', 'Quercetin 3-beta-D-glucoside, >=90% (HPLC)', ""3,3',4',5,7-Pentahydroxyflavone 3-A-glucoside"", 'A871939', ""3-Glucopyranosyloxy-3',4',5,7-tetrahydroxyflavone"", 'Q-100268', 'Q6086296', 'BRD-K73991644-001-01-7', ""3,3'',4'',5,7-pentahydroxyflavone-3-beta-O-glucoside"", 'Isoquercitrin, primary pharmaceutical reference standard', 'QUERCETIN 3-O-GLUCOSIDE (CONSTITUENT OF GINKGO)', ""3',4',5,7-TETRAHYDROXYFLAVONE-3-beta-D-GLUCOPYRANOSIDE"", 'QUERCETIN 3-O-GLUCOSIDE (CONSTITUENT OF GINKGO) [DSC]', ""3',4',5,7-TETRAHYDROXYFLAVONE-3-.BETA.-D-GLUCOPYRANOSIDE"", '2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one', '2-(3,4-Dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '4H-1-BENZOPYRAN-4-ONE, 2- (3,4-DIHYDROXYPHENYL)-3- (SS-D-GLUCOFURANOSYLOXY)-5,7-DIHYDROXY-', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-phenyl)-3-(.beta.-D-glucofuranosyloxy)-5,7-dihydroxy-', '4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-', '4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-3-(SS-D-GLUCOFURANOSYLOXY)-5,7-DIHYDROXY-', 'HW2', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'ACACIA', 'Quercetin 3--D-glucoside', 'quercetin 3-O--D-glucofuranoside', '2-Hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl b-D-glucopyranoside', 'Isoquercetin', 'Isoquercetin', '482-35-9']"	464.095476	-2.7594999999999987	negative	mcebio	pluskal_mce_1D2_M9_id
BCMKHWMDTMUUSI-UHFFFAOYSA-N	BCMKHWMDTMUUSI	Oc1cc(O)c2c(O)cc(O)cc2c1	Oc1cc(O)c2c(O)cc(O)cc2c1	1,3,6,8-Tetrahydroxynaphthalene	['1,3,6,8-Tetrahydroxynaphthalene', '18512-30-6', '1,3,6,8-Naphthalenetetrol', 'naphthalene-1,3,6,8-tetrol', 'naphthalene-1,3,6,8-tetraol', 'QW8', 'T4HN', 'C04033', 'SCHEMBL704787', 'CHEBI:18365', 'DTXSID10331478', 'BCMKHWMDTMUUSI-UHFFFAOYSA-N', 'AKOS022643879', 'MS-23034', 'HY-112514', 'CS-0046242', 'G14241', 'Q27103033', '1,3,6,8-THN; T4HN', '1,3,6,8-Tetrahydroxynaphthalene', '1,3,6,8-Tetrahydroxynaphthalene', '18512-30-6']	192.042259	-0.6158600000000001	positive	mcebio	pluskal_mce_1D2_M9_id
KKMJGUDIUVOQTI-STWSTGMMSA-N	KKMJGUDIUVOQTI	COC(=O)C(CC1C=NC=N1)NCC12CC3CC(CC(C3)C1)C2	COC(=O)[C@H](CC1C=NC=N1)NCC12CC3CC(CC(C3)C1)C2	M2 ion channel blocker	['M2 ion channel blocker', 'CS-0770', 'NCGC00378870-01', 'HY-75867', 'PD063813', 'PD100806', 'Methyl (adamantan-1-ylmethyl)-L-histidinate', 'A925747', 'methyl (2S)-2-(1-adamantylmethylamino)-3-(4H-imidazol-4-yl)propanoate', '1190215-03-2', 'M2 ion channel blocker', 'M2 ion channel blocker', '1190215-03-2']	317.210327	2.205399999999999	positive	mcebio	pluskal_mce_1D2_M9_id
USGQSNVLGQWBEC-UHFFFAOYSA-N	USGQSNVLGQWBEC	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)O	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)O	19350-66-4	['19350-66-4', '3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid', '2,6-Dimethyl-1,4-dihydro-pyridine-3,4,5-tricarboxylic acid 3,5-diethyl ester', 'AV-153 (free base)', 'AV-153 free base', 'USGQSNVLGQWBEC-UHFFFAOYSA-N', 'PP-145 (antioxidant)', '3,4,5-pyridinetricarboxylic acid, 1,4-dihydro-2,6-dimethyl-, 3,5-diethyl ester', '3A62DC8LEH', 'Oprea1_487824', 'Oprea1_787334', 'MLS000105717', 'SCHEMBL3323518', 'CHEMBL3212864', 'DTXSID80276584', 'HMS2406K09', 'MFCD00417306', 'PP-145', 'STK364271', 'AKOS000114794', 'HY-135218A', 'DS-13057', 'SMR000102694', 'CL-405797', 'B6316', 'CS-0128843', 'EU-0066676', 'UNM000000496801', 'EN300-00816', 'C73683', 'AB00074976-01', 'SR-01000388420', 'SR-01000388420-1', 'Z56896324', '4(H)-Pyridinoic acid, 3,5-dicarbethoxy-2,6-dimethyl-', '2,6-dimethyl-3,5-diethoxycarbonyl-1,4-dihydroisonicotinic acid', '3,5-Diethyl 1,4-dihydro-2,6-dimethyl-3,4,5-pyridinetricarboxylate', '3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydro-4-pyridinecarboxylic acid', '3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylicacid', '3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydro-4-pyridinecarboxylic acid #', '3-Ethyl 5-(ethoxyhydroxymethylene)-4,5-dihydro-2,6-dimethyl-3,4-pyridinedicarboxylate', 'DIHYDRO-2,6-DIMETHYL-3,4,5-PYRIDINETRICARBOXYLIC ACID, 3,5-DIETHYL ETHER, 1,4-', '3,4-Pyridinedicarboxylic acid, 5-(ethoxyhydroxymethylene)-4,5-dihydro-2,6-dimethyl-, 3-ethyl ester', '19350-66-4', 'AV-153 (free base)', '19350-66-4']	297.121237	0.9646	missing	mcebio	pluskal_mce_1D2_M9_id
KGRLRBFIDBTADP-ZDUSSCGKSA-N	KGRLRBFIDBTADP	NC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F	NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F	Kgp-IN-1	['Kgp-IN-1', 'SCHEMBL18837913', 'AKOS040733529', '2097865-36-4', 'HY-128523', 'CS-0095331', '2097865-47-7', 'Kgp-IN-1 (hydrochloride)', 'SCHEMBL20561307', 'HY-128523A', 'MS-28665', 'CS-0130182', 'N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]cyclopentanecarboxamide;hydrochloride', 'Kgp-IN-1', 'Kgp-IN-1 (hydrochloride)', '2097865-47-7']	432.178454	1.457089999999999	both	mcebio	pluskal_mce_1D2_M9_id
SOIZAFVNIXAZFQ-UHFFFAOYSA-N	SOIZAFVNIXAZFQ	CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc12	CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc12	PBOX-6	['PBOX-6', 'PBOX 6', '290814-68-5', 'Carbamic acid, N,N-dimethyl-, 6-(1-naphthalenyl)pyrrolo(2,1-d)(1,5)benzoxazepin-7-yl ester', 'IN93MQ497D', 'Carbamic acid, dimethyl-, 6-(1-naphthalenyl)pyrrolo(2,1-d)(1,5)benzoxazepin-7-yl ester', '(6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate', '6-(Naphthalen-1-yl)benzo[b]pyrrolo[1,2-d][1,4]oxazepin-7-yl dimethylcarbamate', 'UNII-IN93MQ497D', 'pyrrolo-1,5-benzoxazepine-6', 'SCHEMBL5322209', 'CHEMBL5186534', 'HY-U00446', 'AKOS040742367', 'PBOX-6, >=98% (HPLC)', 'MS-26682', 'CS-0035400', 'G16101', 'Q27280810', '7-[(N,N-dimethylcarbamoyl)oxy]-6-(naphth-1-yl)pyrrolo[2,1-d][1,5]benzoxazepine', 'PBOX-6', 'PBOX 6', '290814-68-5']	396.147393	4.356640000000004	positive	mcebio	pluskal_mce_1D2_M9_id
IRSFLDGTOHBADP-UHFFFAOYSA-N	IRSFLDGTOHBADP	CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	EMBELIN	['EMBELIN', '550-24-3', 'Embelic acid', '2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione', 'Emberine', '2,5-Dihydroxy-3-undecyl-1,4-benzoquinone', '2,5-Dihydroxy-3-undecyl-p-benzoquinone', '2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione', 'NSC91874', 'NSC 91874', 'CHEBI:4778', 'SHC6U8F5ER', 'p-Benzoquinone, 2,5-dihydroxy-3-undecyl-', 'MFCD00016369', 'NSC-91874', 'SR-01000597536', 'EINECS 208-979-8', 'UNII-SHC6U8F5ER', 'BRN 1885786', 'Embeliaquinone', '2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl-', 'Spectrum_001513', 'Tocris-2156', 'SpecPlus_000501', 'EMBELIN [MI]', 'Spectrum3_001931', 'Spectrum4_001760', 'Spectrum5_000620', 'BSPBio_003531', 'KBioGR_002240', 'KBioSS_001993', '4-08-00-02769 (Beilstein Handbook Reference)', 'MLS000563189', 'BIDD:ER0529', 'DivK1c_006597', 'SCHEMBL148744', 'SPECTRUM1504074', 'CHEMBL221137', 'GTPL11209', 'KBio1_001541', 'KBio2_001993', 'KBio2_004561', 'KBio2_007129', 'KBio3_002783', 'DTXSID80203537', 'IRSFLDGTOHBADP-UHFFFAOYSA-N', 'HMS1922B07', 'HMS2271A03', 'HMS3268N13', 'HMS3413I11', 'HMS3652J16', 'HMS3677I11', 'BCP31134', 'TNP00137', 'BDBM50078850', 'CCG-39906', 'Embelin, >=98% (HPLC), powder', 'HSCI1_000123', 'AKOS016010144', 'CS-1879', 'p-Benzoquinone,5-dihydroxy-3-undecyl-', 'SDCCGMLS-0066817.P001', '2,4-dione, 2,5-dihydroxy-3-undecyl-', 'NCGC00017248-01', 'NCGC00017248-02', 'NCGC00017248-03', 'NCGC00017248-04', 'NCGC00017248-05', 'NCGC00017248-06', 'NCGC00017248-07', 'NCGC00017248-08', 'NCGC00017248-10', 'NCGC00025359-01', 'NCGC00025359-02', 'NCGC00025359-03', 'NCGC00025359-04', 'NCGC00025359-05', 'AC-34763', 'AS-55903', 'BP-25395', 'HY-17473', 'NCI60_042031', 'SMR000470851', '2,5-Dihydroxy-3-undecyl-[1,4]benzoquinone', 'FT-0712499', 'NS00010319', 'S7025', 'SW219508-1', 'A830443', 'SR-01000597536-1', 'SR-01000597536-3', 'Q27068169', 'Embelic acid;2,5-Dihydroxy-3-undecyl-1,4-benzoquinone', 'Embelic acid; Emberine; NSC 91874; NSC91874; NSC 91874', 'NCGC00017248-12!2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione', 'Embelic acid; Emberine; NSC 91874', 'EMBELIN', 'Embelin', '550-24-3']	294.183109	4.313100000000002	missing	mcebio	pluskal_mce_1D2_M9_id
QNRNTYHAOBVOKW-UHFFFAOYSA-N	QNRNTYHAOBVOKW	COc1ccc(N=Nc2c(N)[nH]nc2N)cc1	COc1ccc(N=Nc2c(N)[nH]nc2N)cc1	6975-75-3	['6975-75-3', 'ILK-IN-3', '4-((4-Methoxyphenyl)diazenyl)-1H-pyrazole-3,5-diamine', 'QLT0267', '866409-68-9', '4-[(4-methoxyphenyl)hydrazono]-4h-pyrazole-3,5-diamine', 'MLS000737992', '4-(4-Methoxy-phenylazo)-1H-pyrazole-3,5-diamine', '4-[(4-methoxyphenyl)diazenyl]-1H-pyrazole-3,5-diamine', 'NSC-21678', '99285-51-5', '4-[(1E)-2-(4-methoxyphenyl)diazen-1-yl]-1H-pyrazole-3,5-diamine', '4-(2-(4-Methoxyphenyl)hydrazineylidene)-4H-pyrazole-3,5-diamine', 'NSC21678', 'NoName_4187', 'CBMicro_025229', 'SCHEMBL924770', 'SCHEMBL3837104', 'CHEMBL1389127', 'CHEMBL1765295', 'CHEMBL4296845', 'SCHEMBL26512355', 'DTXSID00903507', 'DTXSID60415318', '(E)-4-((4-methoxyphenyl)diazenyl)-1H-pyrazole-3,5-diamine', 'HMS1678I10', 'HMS2768H08', 'BCP25954', '3-Amino-4-[(E)-2-(4-methoxyphenyl)diazenyl]-1H-pyrazol-5-ylamine', 'CCG-12601', 'NSC812441', 'STK020105', 'STK673961', 'STL437867', '[(3-amino-5-imino(1,2-diazolin-4-ylidene))azamethyl](4-methoxyphenyl)amine', 'AKOS000489389', 'AKOS000505985', 'AKOS001707734', 'AKOS005220713', 'AKOS040759441', 'NSC-812441', 'BS-47854', 'SMR000283426', 'BIM-0025196.P001', 'HY-115677', 'CS-0104348', 'E75363', '3,5-diamino-4-(4-methoxyphenylazo)-1h-pyrazole', 'BRD-K81404764-001-08-0', 'F1443-7492', '4-[(E)-(4-methoxyphenyl)diazenyl]-1H-pyrazole-3,5-diamine', '4-[2-(4-methoxyphenyl)hydrazinylidene]pyrazolidine-3,5-diimine', '4-[2-(4-METHOXYPHENYL)DIAZEN-1-YL]-1H-PYRAZOLE-3,5-DIAMINE', 'QLT-0267; QLT 0267; QLT0267; QLT-267; QLT 267; QLT267', '(4E)-5-imino-4-[2-(4-methoxyphenyl)hydrazinylidene]-4,5-dihydro-1H-pyrazol-3-amine', '(4E)-5-IMINO-4-[2-(4-METHOXYPHENYL)HYDRAZIN-1-YLIDENE]-4,5-DIHYDRO-1H-PYRAZOL-3-AMINE', 'QLT-0267', '4-(4-Methoxyphenylazo)-1H-pyrazole-3,5-diamine', '3-amino-5-imino-1,5-dihydro-4H-pyrazol-4-one 4-(4-methoxyphenyl)hydrazone', '6975-75-3', 'ILK-IN-3', '6975-75-3']	232.107259	0.0132500000000003	both	mcebio	pluskal_mce_1D2_M9_id
MVFGUOIZUNYYSO-UHFFFAOYSA-N	MVFGUOIZUNYYSO	CCCNC(C)C(=O)Nc1ccccc1C	CCCNC(C)C(=O)Nc1ccccc1C	prilocaine	['prilocaine', '721-50-6', 'Propitocaine', 'Citanest', 'prilocaine base', 'Prilocainum', 'Astra 1515', 'N-(2-Methylphenyl)-2-(propylamino)propanamide', 'Prilocaina', 'o-Methyl-2-propylaminopropionanilide', 'Propanamide, N-(2-methylphenyl)-2-(propylamino)-', '2-(Propylamino)-o-propionotoluidide', 'o-Propionotoluidide, 2-(propylamino)-', 'Astra 1512', 'o-Methyl-alpha-propylaminopropionanilide', '2-Methyl-alpha-propylaminopropionanilide', 'alpha-n-Propylamino-2-methylpropionanilide', 'NSC 40027', 'Prilocainum [INN-Latin]', 'Prilocaina [INN-Spanish]', '(+/-)-Prilocaine', 'Prilotekal', 'CHEBI:8404', 'HSDB 3386', 'o-Propionotoluidide, 2-propylamino-', 'EINECS 211-957-0', 'NSC-40027', 'BRN 2108498', 'Propitocaine (JAN)', 'ASTRA-1512', 'ASTRA-1515', 'UNII-046O35D44R', '2-Methyl-.alpha.-propylaminopropionanilide', '046O35D44R', 'L 67', 'N-(2-methylphenyl)-N(2)-propylalaninamide', 'DL-(+/-)-PRILOCAINE', 'EMLA COMPONENT PRILOCAINE', 'DTXSID7031955', 'ORAQIX COMPONENT PRILOCAINE', 'Prilocaine [USAN:USP:INN:BAN]', 'FORTACIN COMPONENT PRILOCAINE', 'NSC40027', 'PRILOCAINE COMPONENT OF EMLA', 'o-Propionotuluidide, 2-propylamino-', 'PRILOCAINE COMPONENT OF ORAQIX', 'PRILOCAINE COMPONENT OF FORTACIN', 'Prilocaine [USAN]', 'Prilocainum (INN-Latin)', 'Prilocaina (INN-Spanish)', 'PROPITOCAINE [JAN]', 'PRILOCAINE (MART.)', 'PRILOCAINE [MART.]', 'PRILOCAINE (USP-RS)', 'PRILOCAINE [USP-RS]', 'L-67', '(+/-)-N-(2-PROPYLAMINOPROPIONYL)-2-TOLUIDINE', 'N-(2,6-DIMETHYLPHENYL)-2-(PROPYLAMINO)PROPANAMIDE', 'PRILOCAINE (EP MONOGRAPH)', 'PRILOCAINE [EP MONOGRAPH]', 'PRILOCAINE (USP MONOGRAPH)', 'PRILOCAINE [USP MONOGRAPH]', 'Prilocaine (USAN:USP:INN:BAN)', '2-(Propylamino)-N-(o-tolyl)propanamide', 'Prilocaine (USP/INN)', 'Prilocain', 'N-(2-methylphenyl)-N2-propylalaninamide', 'Spectrum_001649', 'PRILOCAINE [MI]', 'PRILOCAINE [INN]', 'Prestwick0_000199', 'Prestwick1_000199', 'Prestwick2_000199', 'Prestwick3_000199', 'Spectrum2_001549', 'Spectrum3_001052', 'Spectrum4_001192', 'Spectrum5_001175', '(.+/-.)-Prilocaine', 'PRILOCAINE [HSDB]', 'PRILOCAINE [VANDF]', 'CHEMBL1194', 'PRILOCAINE [WHO-DD]', 'Lopac0_001005', 'SCHEMBL25467', 'BSPBio_000157', 'BSPBio_002604', 'KBioGR_001883', 'KBioSS_002129', 'DivK1c_000846', 'SPBio_001398', 'SPBio_002078', 'BPBio1_000173', 'GTPL7276', 'DTXCID5011955', 'PRILOCAINE [ORANGE BOOK]', 'KBio1_000846', 'KBio2_002129', 'KBio2_004697', 'KBio2_007265', 'KBio3_001824', 'N01BB04', 'NINDS_000846', 'HMS3604H09', 'HMS3651M13', 'HMS3884A04', 'HY-B0137', 'BDBM50225477', 'MFCD00048681', 's1619', '2-(propylamino)-N-o-tolylpropanamide', 'AKOS015889404', 'AC-2100', 'CCG-205085', 'CS-1929', 'DB00750', 'SDCCGSBI-0050978.P004', 'IDI1_000846', 'NCGC00015860-02', 'NCGC00015860-03', 'NCGC00015860-15', 'NCGC00162312-01', 'AS-14851', 'o-Methyl-.alpha.-propylaminopropionanilide', 'SBI-0050978.P003', 'AB00053665', 'NS00000546', 'SW196783-3', '.alpha.-n-Propyl-amino-2-methylpropionanilide', 'C07531', 'D00553', 'EN300-188120', 'AB00053665-12', 'AB00053665_13', 'AB00053665_14', 'A837435', 'N-(2-Methylphenyl)-2-(propylamino)propanamide #', 'Q413598', 'N-(2-methylphenyl)-2-(propylamino)propanimidic acid', 'Propranamide, N-(2-methylphenyl)-2-(propylamino)-', 'Q-100809', '(RS)-N-(2-Methylphenyl)-2-(propylamino)propanamide', 'BRD-A53952395-003-05-3', 'BRD-A53952395-003-15-2', 'Z44530398', 'ACT04759', 'STL257086', 'DB-055611', 'N-(2-methylphenyl)-N~2~-propylalaninamide', 'FT-0603506', 'FT-0660568', 'prilocaine', 'Prilocaine', '721-50-6']	220.157563	1.8863	positive	mcebio	pluskal_mce_1D2_M10_id
BNVPFDRNGHMRJS-UHFFFAOYSA-N	BNVPFDRNGHMRJS	CC1(C)CC=C(c2c(NC(=O)c3ncc(C#N)[nH]3)ccc(C3CC(C)(C)OC(C)(C)C3)n2)CC1	CC1(C)CC=C(c2c(NC(=O)c3ncc(C#N)[nH]3)ccc(C3CC(C)(C)OC(C)(C)C3)n2)CC1	Edicotinib	['Edicotinib', '1142363-52-7', 'JNJ-40346527', 'Edicotinib [USAN]', 'JNJ40346527', '3NU609VYNF', 'EdicotinibJNJ-40346527', 'Edicotinib (USAN)', '4-Cyano-1H-imidazole-2-carboxylic acid N-(2-(4,4-dimethylcyclohex-1-enyl)-6-(2,2,6,6-tetramethyltetrahydropyran-4-yl)pyridin-3-yl)amide', 'US8497376, 15', '5-Cyano-N-(2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyltetrahydro-2H-pyran-4-yl)pyridin-3-yl)-1H-imidazole-2-carboxamide', '1H-Imidazole-2-carboxamide, 5-cyano-N-(2-(4,4-dimethyl-1-cyclohexen-1-yl)-6-(tetrahydro-2,2,6,6-tetramethyl-2H-pyran-4-yl)-3-pyridinyl)-', '4-Cyano-N-(2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyl-tetrahydro-2H-pyran-4-yl)pyridin-3-yl)-1H-imidazole-2-carboxamide', '4-cyano-N-(2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyltetrahydro-2H-pyran-4-yl)pyridin-3-yl)- 1H-imidazole-2-carboxamide', '4-cyano-N-[2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-1H-imidazole-2-carboxamide', 'BNVPFDRNGHMRJS-UHFFFAOYSA-N', 'EDICOTINIB [INN]', 'UNII-3NU609VYNF', 'EDICOTINIB [WHO-DD]', 'GTPL8942', 'SCHEMBL4238665', 'CHEMBL3674570', 'SCHEMBL21396445', 'BDBM98634', 'BDBM276743', 'BCP25086', 'EX-A2787', 'US10071991, Compound (P)', 'AKOS030527728', 'DB12504', 'AC-33642', 'BS-14512', 'HY-109086', 'CS-0039264', 'NS00072581', 'D11378', 'D83692', 'A930079', 'Q27893923', '4-cyano-1h-imidazole-2-carboxylic acid[2-(4,4-dimethyl-cyclohex-1-enyl)-6-(2,2,6,6-tetramethyl-tetrahydro-pyran-4-yl)-pyridin-3-yl]-amide', '4-cyano-N-(2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyltetrahydro-2H-pyran-4-yl)pyridin-3-yl)-1H-imidazole-2-carboxamide', '5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-1H-imidazole-2-carboxamide', 'JNJ-527', 'JNJ-527JNJ-40346527', 'JNJ-40346527; JNJ-527', 'Edicotinib', 'Edicotinib', '1142363-52-7']	461.279075	5.373930000000005	both	mcebio	pluskal_mce_1D2_M10_id
LSHVYAFMTMFKBA-TZIWHRDSSA-N	LSHVYAFMTMFKBA	O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1	(-)-Epicatechin gallate	"['(-)-Epicatechin gallate', '1257-08-5', 'Epicatechin gallate', '(-)-epicatechingallate', '(-)-Epicatechin-3-O-gallate', 'L-Epicatechin gallate', 'epicatechin monogallate', '(-)-Epicatechin-3-gallate', 'Teatannin', 'Epicatechol, gallate', 'ECG', '3-O-Galloylepicatechin', '(-)-Epicatechin 3-O-gallate', 'epicatechin-3-O-gallate', ""(-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate"", '3-Gallate(-)-Epicatechol', 'CHEMBL36327', '[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate', 'CHEBI:70255', '92587OVD8Z', 'MFCD00075936', '(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate', 'Epicatechin-3-galloyl ester', 'Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester', 'Epicatechin 3-gallate', 'epi-Catechin 3-O-gallate', 'epicatechin gallate, (2R-cis)-isomer', 'NSC 636594', 'UNII-92587OVD8Z', 'NSC636594', '(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate', 'Epicatechol, 3-gallate, (-)-', 'NSC-636594', '(-)epicatechingallate', 'Spectrum_000314', 'L-ECG', 'SpecPlus_000275', '(-) epicatechin gallate', 'epicatechin-gallate-(-)', 'Spectrum2_000165', 'Spectrum3_000246', 'Spectrum4_001540', 'Spectrum5_000080', 'epicatechin gallate (ECG)', 'SCHEMBL39047', 'BSPBio_001632', 'EPICATECHOL 3-GALLATE', 'KBioGR_001980', 'KBioSS_000794', 'SPECTRUM210238', 'Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-cis)-', 'DivK1c_006371', 'EPICATECHINGALLATE, L-', 'SPBio_000029', '(-)EPICATECHIN GALLATE', 'MEGxp0_000810', 'EPICATECHIN 3-O-GALLATE', 'GTPL12462', 'KBio1_001315', 'KBio2_000794', 'KBio2_003362', 'KBio2_005930', 'KBio3_001132', 'DTXSID70925231', '3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester', 'HY-N0002', 'BDBM50153015', 'CCG-38376', 'LMPK12020090', 's3925', 'AKOS015965216', 'AC-6037', 'AM84365', 'CS-3761', 'SDCCGMLS-0066549.P001', '(-)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate', '(-)-EPI CATECHIN-3-O-GALLATE', '[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate', 'NCGC00179135-01', 'NCGC00179135-02', '1ST40120', 'AS-15722', 'E0890', 'NS00094557', 'SR-05000002675', 'Q-200002', 'Q5382492', 'SR-05000002675-1', 'BRD-K50660797-001-01-0', 'BRD-K50660797-001-03-6', '(-)-Epicatechin gallate, >=98% (HPLC), from green tea', 'Epicatechin gallate, primary pharmaceutical reference standard', 'rel-(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate', '(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate', '3,4,5-Trihydroxy-benzoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester', 'Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7- dihydroxy-2H-1-benzopyran-3-yl ester, (-)-cis-', '(-)-Epicatechin 3-gallate', '(?)-Epicatechin 3-gallate', '[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] 3,4,5-trihydroxybenzoate', 'Epicatechin gallate; ECG; (-)-Epicatechin 3-O-gallate', '(-)-Epicatechin gallate', '(-)-Epicatechin gallate', '1257-08-5']"	442.089997	-1.3358100000000004	negative	mcebio	pluskal_mce_1D2_M10_id
XJHDMGJURBVLLE-BOCCBSBMSA-N	XJHDMGJURBVLLE	CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O	santonin	['santonin', 'alpha-Santonin', '481-06-1', '(-)-alpha-Santonin', 'Semenen', 'Santoninum', 'Santoninic anhydride', 'L-alpha-Santonin', '(-)-Santonine', '(-)-Santonin', 'UNII-1VL8J38ERO', 'NSC-4900', '1VL8J38ERO', 'DTXSID7045312', 'CHEBI:16363', 'NSC4900', 'NSC 4900', 'EINECS 207-560-7', 'NSC 41311', 'AI3-19471', 'DTXCID5025312', '.alpha.-Santonin', 'MFCD00135865', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione', 'SANTONIN (MART.)', 'SANTONIN [MART.]', '11-Epiisoeusantona-1,4-dienic acid, 6alpha-hydroxy-3-oxo-, gamma-lactone', '(3S)-2,3,3a,4,5,5a,8,9bbeta-Octahydro-3,5abeta,9-trimethylnaphtho(1,2-b)furan-2,8-dion', '(3S,5aS,9bS)-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)dione', 'Eudesma-1,4-dien-12-oic acid, 6-alpha-hydroxy-3-oxo-, gamma-lactone, (11S)-(-)-', 'Naphtho(1,2-b)puran-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-', 'a-Santonin', '6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone', 'l-.alpha.-Santonin', '(11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione', 'Eudesma-1,4-dien-12-oic acid, 6-alpha-hydroxy-3-oxo-, gamma-lactone, (11S)-', 'Santonin [JAN]', '(3S,3AS,5AS)-3,5A,9-TRIMETHYL-3A,4,5,5A-TETRAHYDRONAPHTHO(1,2-B)FURAN-2,8(3H,9BH)-DIONE', '(3S,3AS,5AS,9BS)-3A,5,5A,9B-TETRAHYDRO-3,5A,9-TRIMETHYLNAPHTHO(1,2-B)FURAN-2,8(3H,4H)-DIONE', 'naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S,3aS,5aS,9bS)-', '(-)-.alpha.-Santonin', 'Santonin [JAN:NF]', 'SR-01000635568', 'santonins', 'NCGC00016461-01', 'Santonin (TN)', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho(1,2-b)furan-2,8(3H,4H)-dione', '(3S,3aS,5aS,9bS)-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione', 'CAS-481-06-1', 'Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S,3aS,5aS,9bS)-', '()-alpha-Santonin', 'SANTONINE', 'Santonin (JP17)', 'Spectrum_000790', 'SpecPlus_000318', '(-)- alpha -Santonin', 'Prestwick0_001070', 'Prestwick1_001070', 'Prestwick2_001070', 'Prestwick3_001070', 'Spectrum2_000699', 'Spectrum3_001245', 'Spectrum4_001476', 'Spectrum5_000151', 'SANTONINUM [HPUS]', 'SANTONIN [WHO-DD]', 'UPCMLD-DP084', 'BSPBio_001060', 'BSPBio_002750', 'KBioGR_002051', 'KBioSS_001270', 'SPECTRUM300542', 'MLS002154141', 'Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9bbeta))-', 'DivK1c_006414', 'SPBio_000857', 'SPBio_002970', 'alpha-Santonin; (-)-Santonin', 'BPBio1_001166', 'CHEMBL259254', 'MEGxp0_001636', 'SCHEMBL1133565', '.ALPHA.-SANTONIN [MI]', 'UPCMLD-DP084:001', 'CHEBI:26604', 'GTPL12448', 'KBio1_001358', 'KBio2_001270', 'KBio2_003838', 'KBio2_006406', 'KBio3_002250', '(-)-alpha-Santonin, >=99%', 'HMS1571E22', 'HMS2098E22', 'HMS2268H12', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,5a-tetrahydronaphtho[1,2-b]furan-2,8(3H,9bH)-dione', 'HY-B1761', 'Tox21_110445', 'CCG-40021', 's3999', 'AKOS015895177', 'Tox21_110445_1', 'LMPR0103190001', 'SDCCGMLS-0066491.P001', '(-)-alpha-Santonin, analytical standard', 'NCGC00161640-01', 'NCGC00161640-02', 'NCGC00161640-03', 'NCGC00263447-01', 'SMR000112520', 'AB00376930', 'CS-0013789', 'NS00022216', 'S0521', 'EN300-34530', 'C02206', 'D00154', 'WLN: T B566 COV LV IHTT&J E1 I1 M1', 'A827469', 'Q413166', 'SR-01000635568-1', 'SR-01000635568-4', 'SR-01000635568-5', 'BRD-K58787433-001-05-4', 'BRD-K58787433-001-08-8', 'BRD-K58787433-001-12-0', 'Santonin, European Pharmacopoeia (EP) Reference Standard', 'Z359371114', '11-Epiisoeusantona-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone', '3-(6-NITRO-2-OXO-1,3-BENZOXAZOL-3(2H)-YL)PROPANOICACID', 'Eudesma-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)-', 'Eudesma-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)-(-)-', 'Naphtho[1,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-', '3a,5,5a,9b-Tetrahydro-3,5a,9-trimethyl-naphtho[1,2-b]puran-2,8(3H,4H)-dione', '(3S,3aS,5aS,9bS)-2,3,3a,4,5,5a,8,9b-Octahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,8-dione', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione', '1,3,4,4a,7-Hexahydro-1-hydroxy-.alpha., 4a,8-trimethyl-7-oxo-2-naphthaleneacetic acid .gamma.-lactone', 'InChI=1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s', 'Naphtho[1,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]-', 'santonin', 'Santonin', '481-06-1']	246.125594	2.419600000000001	missing	mcebio	pluskal_mce_1D2_M10_id
FOGXJPFPZOHSQS-AYVLZSQQSA-N	FOGXJPFPZOHSQS	CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	Hydrocortisone buteprate	['Hydrocortisone buteprate', 'Hydrocortisone probutate', '72590-77-3', 'Pandel', 'Hydrocortisone butyrate propionate', 'TS 408', 'Hydrocortisone 17-butyrate 21-propionate', 'Hydrocortisone probutat', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 17-butyrate 21-propionate', 'UNII-O6550D6K3A', 'Hydrocortisone probutate [USAN]', 'O6550D6K3A', 'EINECS 276-726-9', 'TS-408', 'DTXSID3048603', 'CHEBI:31675', '[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate', 'Hydrocortisone butyrate propionate [JAN]', '17-Butyryloxy-11-beta-hydroxy-21-propionyloxy-4-pregnene-3,20-dione', 'CORTISOL, 17-BUTYRATE, 21-PROPIONATE', 'Pregn-4-ene-3,20-dione, 11-hydroxy-17-(1-oxobutoxy)-21-(1-oxopropoxy)-, (11-beta)-', 'Pregn-4-ene-3,30-dione, 11-beta,17,21-trihydroxy-, 17-butyrate, 21-propionate', 'Hydrocortisone probutate (USAN)', '11beta-Hydroxy-17-(1-oxobutoxy)-21-(1-oxopropoxy)pregn-4-ene-3,20-dione', '11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 17-butyrate, 21-propionate', 'HYDROCORTISONE BUTEPRATE (MART.)', 'HYDROCORTISONE BUTEPRATE [MART.]', 'Hydrocortisone butyrate propionate (JAN)', 'Hydrocortisone probutate;HBP', 'NCGC00183276-01', 'Pandel (TN)', 'SCHEMBL4778', 'CHEMBL1200953', 'DTXCID6028529', 'Tox21_112938', 'LMST02030128', 'AKOS040740812', 'DB14543', 'HYDROCORTISONE BUTEPRATE [VANDF]', 'HYDROCORTISONE PROBUTAT [WHO-DD]', 'HYDROCORTISONE PROBUTATE [VANDF]', 'MS-29085', 'CAS-72590-77-3', 'HY-106673', 'CS-0026321', 'HYDROCORTISONE PROBUTATE [ORANGE BOOK]', 'D01886', 'G12753', 'EN300-19767690', '11.BETA.-HYDROXY-17-(1-OXOBUTOXY)-21-(1-OXOPROPOXY)PREGN-4-ENE-3,20-DIONE', 'Pregn-4-ene-3,20-dione, 11-hydroxy-17-(1-oxobutoxy)-21-(1-oxopropyl)-, (11beta)-', '(1R,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[2-(propanoyloxy)acetyl]-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate', 'Pregn-4-ene-3,20-dione,11-hydroxy-17-(1-oxobutoxy)-21-(1-oxopropoxy)-, (11b)-', 'Hydrocortisone probutate; HBP', 'Hydrocortisone buteprate', 'Hydrocortisone buteprate', '72590-77-3']	488.277404	4.093500000000003	both	mcebio	pluskal_mce_1D2_M10_id
DPWPWRLQFGFJFI-UHFFFAOYSA-N	DPWPWRLQFGFJFI	C#CCN(C)Cc1ccccc1	C#CCN(C)Cc1ccccc1	pargyline	['pargyline', '555-57-7', 'N-Methyl-N-propargylbenzylamine', 'Pargylamine', 'Paragyline', 'N-benzyl-N-methylprop-2-yn-1-amine', 'Eudatin', 'Supirdyl', 'Pargylin', 'Eutonyl', 'N-Methyl-N-2-propynylbenzylamine', 'Benzyl-methyl-2-propinylamin', 'Benzenemethanamine, N-methyl-N-2-propynyl-', 'Benzylmethylpropargylamine', 'N-Benzyl-N-methyl-2-propynylamine', 'N-Methyl-N-benzylpropynylamine', 'Eutron', 'Methylbenzylpropynylamine', 'MO 911', 'N-Benzyl-N-methyl-2-propyn-1-amine', 'BENZYLAMINE, N-METHYL-N-2-PROPYNYL-', 'Pargyline (INN)', 'Pargyline [INN]', 'A 19120', 'benzyl(methyl)(prop-2-yn-1-yl)amine', 'CHEMBL673', '9MV14S8G3E', 'CHEBI:7930', 'N-methyl-N-(phenylmethyl)prop-2-yn-1-amine', 'Benzyl-methyl-prop-2-ynyl-amine', 'Pargilina', 'Pargylinum', 'Pargyline [INN:BAN]', 'Pargylinum [INN-Latin]', 'Pargilina [INN-Spanish]', 'Benzyl-methyl-2-propinylamin [Czech]', 'CCRIS 6740', 'Benzylmethylpropynylamine', 'NCGC00015841-02', 'CAS-306-07-0', 'EINECS 209-101-6', 'Lopac-P-8013', 'BRN 1938132', 'UNII-9MV14S8G3E', 'AI3-62058', 'Eutonyl (Salt/Mix)', 'Spectrum_000641', 'PARGYLINE [MI]', 'Prestwick0_000183', 'Prestwick1_000183', 'Prestwick2_000183', 'Prestwick3_000183', 'Spectrum2_001039', 'Spectrum3_000540', 'Spectrum4_000469', 'Spectrum5_001030', 'PARGYLINE [VANDF]', 'CBChromo1_000308', 'PARGYLINE [WHO-DD]', 'SCHEMBL2045', 'Lopac0_001022', 'BSPBio_000105', 'BSPBio_002159', 'KBioGR_000918', 'KBioSS_001121', '2-12-00-00548 (Beilstein Handbook Reference)', 'DivK1c_000053', 'SPBio_001257', 'SPBio_002026', 'BPBio1_000117', 'GTPL7262', 'DTXSID3023423', 'DPWPWRLQFGFJFI-UHFFFAOYSA-', 'HY-A0091A', 'KBio1_000053', 'KBio2_001121', 'KBio2_003689', 'KBio2_006257', 'KBio3_001659', 'NINDS_000053', 'HMS3604I04', 'N-benzyl-N-methyl-2-propinylamine', 'Pargyline hydrochloride (Salt/Mix)', 'BDBM50172756', 'MFCD00008576', '2-Propynylamine, N-benzyl-N-methyl-', 'N-Methyl-N-(2-propynyl)benzylamine-', 'AKOS009027469', 'N-benzyl-N-methyl-prop-2-yn-1-amine', 'N-Methyl-N-propargylbenzylamine, 97%', 'CCG-205102', 'CS-4685', 'DB01626', 'SDCCGSBI-0050995.P005', 'IDI1_000053', 'N-Benzyl-N-methyl-2-propyn-1-amine #', 'N-Methyl-N-(2-propyn-1-yl)benzylamine', 'NCGC00015841-01', 'NCGC00015841-03', 'NCGC00015841-04', 'NCGC00015841-05', 'NCGC00015841-06', 'NCGC00015841-07', 'NCGC00015841-18', 'NCGC00024240-03', 'AS-75650', 'SBI-0050995.P004', '1ST169387', 'AB00053516', 'M2618', 'NS00000467', 'C07414', 'D08453', 'EN300-120295', 'T72610', 'AB00053516_13', 'Q781329', 'W-105554', 'BRD-K83597974-003-05-7', 'Z103710848', 'InChI=1/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3', 'Pargyline chloride', 'NSC43798', 'DB-072009', 'FT-0700064', 'N-benzyl-N-methylprop-2-yn-1-amine,hydrochloride', '306-07-0', 'Pargyline (hydrochloride)', 'Pargyline hydrochloride', 'Pargyline HCl', 'N-Methyl-N-propargylbenzylamine hydrochloride', 'Eutonyl-ten', 'N-Methyl-N-2-propynylbenzylamine hydrochloride', 'N-benzyl-N-methylprop-2-yn-1-amine hydrochloride', 'Pargyline, HCl', 'USAF A-19120', 'Benzylmethylpropynylamine hydrochloride', 'Methylbenzylpropynylamine hydrochloride', 'MO-911', 'Benzenemethanamine, N-methyl-N-2-propynyl-, hydrochloride', 'Pargyline hydrochloride [USAN]', 'MFCD00012492', 'N-Benzyl-N-methyl-2-propynylamine hydrochloride', 'NSC-43798', 'A-19120', 'N-benzyl-N-methylprop-2-yn-1-amine;hydrochloride', 'W70V6I2OMY', 'MLS000028460', 'DTXSID1044647', 'BENZYLAMINE, N-METHYL-N-2-PROPYNYL-, HYDROCHLORIDE', 'SMR000058367', 'Pargyline hydrochloride (USAN)', 'DTXCID9024647', 'Pargylamine hydrochloride', 'SR-01000003035', 'EINECS 206-175-1', 'NSC 43798', 'UNII-W70V6I2OMY', 'AI3-62178', 'N-Methyl-N-(2-propynyl)benzylamine hydrochloride', 'N-Methyl-N-propargylbenzylamine HCl', 'Prestwick_377', '2-Propynylamine, N-benzyl-N-methyl-, hydrochloride', 'Eutonyl (TN)', 'Pargyline hydrochloride [USAN:USP]', 'Opera_ID_404', 'N-Methyl-N-propargylbenzylamineHydrochloride', 'MLS001076511', 'Pargyline hydrochloride, 99%', 'SCHEMBL121111', '2-Propynylamine, hydrochloride', 'CHEMBL1200425', 'HMS1568F07', 'Pharmakon1600-01500462', 'AMY20608', 'BCP21320', 'HY-A0091', 'PARGYLINE HYDROCHLORIDE [MI]', 'Tox21_110241', 'Tox21_302678', 'Tox21_501022', 'CCG-40239', 'NSC757264', 's3690', 'AKOS015950558', 'Tox21_110241_1', 'LP01022', 'NSC-757264', 'PARGYLINE HYDROCHLORIDE [MART.]', 'PARGYLINE HYDROCHLORIDE [VANDF]', 'WLN: 1UU2N1 & 1R & GH', 'PARGYLINE HYDROCHLORIDE [WHO-DD]', 'NCGC00015841-11', 'NCGC00094313-01', 'NCGC00094313-02', 'NCGC00094313-03', 'NCGC00256654-01', 'NCGC00261707-01', 'AC-18917', 'AS-16929', 'SY005867', 'DB-047811', 'EU-0101022', 'FT-0631924', 'PARGYLINE HYDROCHLORIDE [ORANGE BOOK]', 'BIM-0050995.0001', 'D02564', 'EUTRON COMPONENT PARGYLINE HYDROCHLORIDE', 'P 8013', 'A820454', 'A935225', 'PARGYLINE HYDROCHLORIDE COMPONENT OF EUTRON', 'N-benzyl-N-methylprop-2-yn-1-amine;hydron;chloride', 'SR-01000003035-2', 'SR-01000003035-7', 'Q27292421', 'SR-01000003035-11', 'N-methyl-N-(phenylmethyl)-2-propyn-1-amine hydrochloride', 'N-methyl-N-(phenylmethyl)prop-2-yn-1-amine hydrochloride', '4-(3-METHYLPYRAZIN-2-YL)-6-METHYL-PYRIMIDIN-2-AMINE', 'Benzenemethanamine, N-methyl-N-2-propyn-1-yl-, hydrochloride (1:1)', 'Benzenemethanamine,N-methyl-N-2-propyn-1-yl-, hydrochloride (1:1);', 'Pargyline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'N-benzyl-N-methylprop-2-yn-1-amine hydrochloride; Eutonyl-ten; N-Methyl-N-propargylbenzylamine hydrochloride; Pargyline HCl', 'pargyline', 'Pargyline (hydrochloride)', '306-07-0']	159.104799	1.69689	positive	mcebio	pluskal_mce_1D2_M10_id
ANJTVLIZGCUXLD-DTWKUNHWSA-N	ANJTVLIZGCUXLD	O=c1cccc2C3CNCC(C3)Cn21	O=c1cccc2[C@H]3CNC[C@H](C3)Cn21	CYTISINE	['CYTISINE', '485-35-8', 'Baptitoxine', 'Sophorine', 'Baptitoxin', 'Cytisinicline', 'Laburnin', 'Cytiton', 'Tabex', 'Ulexine', '(-)-Cytisine', 'Ulexin', 'Cytisin', 'Cytitone', 'Tsitizin', 'Tabax', 'Cystisine', 'Citizin', 'Cytizin', 'Baphitoxine', '6039 Sopharma', '(1R,5S)-3,4,5,6-Tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one', '(1r,5s)-1,2,3,4,5,6-Hexahydro-8h-1,5-Methanopyrido[1,2-A][1,5]diazocin-8-One', 'HSDB 3560', 'EINECS 207-616-0', 'Cytisine (-)', 'NSC 407282', 'NSC-407282', 'UNII-53S5U404NU', 'BRN 0083882', 'CHEBI:4055', 'Cytisinicline [USAN]', '53S5U404NU', 'CHEMBL497939', '5-24-02-00535 (Beilstein Handbook Reference)', '1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R,5S)-', '(1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one', 'CYTISINE (MART.)', 'CYTISINE [MART.]', '1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R,5S)-', 'citizine', 'cystisin', '(1R,9S)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one', '(1R,5S)-1,2,3,4,5,6-HEXAHYDRO-1,5-METHANO-8H-PYRIDO-(1,2-A)(1,5)DIAZOCIN-8-ONE', '(1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO(1,2-A)(1,5)DIAZOCIN-8-ONE (CYTISINE)', 'SMR001233264', 'MLS003171607', 'citisiniclina', 'cytisiniclinum', 'MFCD00136048', 'NSC407282', '(1R,5S)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido(1,2-a)(1,5)diazocin-8-one', '(1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2a][1,5]diazocin-8-one', 'Cytisine- Bio-X', 'C5E', 'Prestwick_140', 'Cytisine ((+)-)', 'Tocris-1390', 'CYTISINE [HSDB]', 'CYTISINE [MI]', 'Prestwick3_000624', 'CYTISINICLINE [INN]', '(1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-Methano-8H-Pyrido[1,2-A][1,5]Diazocin-8-One', 'BSPBio_000588', 'Cytisine, >=99%, powder', 'MLS002153916', 'MLS002222174', 'SCHEMBL161398', 'CYTISINICLINE [WHO-DD]', 'BPBio1_000648', 'GTPL5347', '(1R,9R)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one', '(1S,9R)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one', 'DTXSID00883395', '1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one (cytisine)', 'Cytisine1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one', 'HMS2096N10', 'HMS2235L06', 'HMS3267D20', 'HMS3414N03', 'HMS3678L21', 'HMS3884L11', 'HY-N0175', 'TNP00030', 'BDBM50143282', 'HB2033', 'PDSP1_000461', 's2287', 'WLN: T C666 A GVN LM&TTJ', '1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one', 'AKOS000276818', 'AKOS015833102', 'CCG-208621', 'DB09028', 'NCGC00016463-01', 'NCGC00016463-02', 'NCGC00016463-03', 'NCGC00016463-04', 'NCGC00017171-01', 'NCGC00025138-01', 'NCGC00025138-02', 'NCGC00179513-01', 'AC-34317', 'AS-19539', 'BC164343', 'CAS-485-35-8', 'CS-0007888', 'NS00067015', 'SW219952-1', 'Cytisine, >=99.0% (HPLC), >=99%', 'EN300-224852', 'Q417343', 'BRD-K74186897-001-02-5', 'BRD-K74186897-001-04-1', 'BRD-K74186897-001-13-2', 'F9994-5373', 'Z1203159860', '1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-', '1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R)-', '(1R,9S)-7,11-diazatricyclo[7.3.1.0,2,7]trideca-2,4-dien-6-one', '(1R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one', '1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R-cis)-', '(1R)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido-(1,2-a)(1,5)diazocin-8-one', '(1R,5S)-1,2,3,4,5,6-hexahydro-1,5-m ethano-8H-pyrido[1,2-a][1,5]diazocin-8-one', '(1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one', '115051-74-6', 'C11H14N2O', 'Cytisine; Sophorine; Baptitoxine', 'CYTISINE', 'Cytisinicline', '485-35-8']	190.110613	1.40018	positive	mcebio	pluskal_mce_1D2_M10_id
BTIDJAQNJLWPTI-UHFFFAOYSA-N	BTIDJAQNJLWPTI	CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1	CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1	DAOS	['DAOS', 'N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline', 'N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt', '3-(N-ethyl-3,5-dimethoxyanilino)-2-hydroxypropane-1-sulfonic acid', 'SCHEMBL152380', 'BCP14662', 'AKOS015902454', 'LS-14243', 'N-ethyl-N-(2-hydroxy-3-sulfopropyl)-*3,5-dimethox', '3-((3,5-dimethoxyphenyl)(ethyl)amino)-2-hydroxypropane-1-sulfonic acid', 'DAOS (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline, sodium salt)', '94122-98-2', 'FT-0641921', '83777-30-4', 'Sodium 3-((3,5-dimethoxyphenyl)(ethyl)amino)-2-hydroxypropane-1-sulfonate', 'sodium 3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonate', 'MFCD09832859', 'sodium;3-(N-ethyl-3,5-dimethoxyanilino)-2-hydroxypropane-1-sulfonate', '2-Daos', 'C13H20NNaO6S', '3-((3,5-Dimethoxyphenyl)ethylamino)-2-hydroxy-1-propanesulfonic acid monosodium salt', 'SCHEMBL2812724', 'DTXSID101003828', 'AC2547', 'AKOS016000193', 'AC-24643', 'AS-73031', 'HY-15913', 'SY130758', 'DB-056742', 'A840648', 'W-203897', 'n-ethyl-n-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium', 'Sodium 3-((3,5-dimethoxyphenyl)(ethyl)-amino)-2-hydroxypropane-1-sulfonate', 'sodium3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonate', '1-Propanesulfonic acid, 3-((3,5-dimethoxyphenyl)ethylamino)-2-hydroxy-, monosodium salt', 'sodium 3-(N-ethyl-3,5-dimethoxy-anilino)-2-hydroxy-propane-1-sulfonate;Sodium 3-[(3,5-Dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonate', 'DAOS', 'DAOS', '83777-30-4']	319.108958	-0.5266299999999977	both	mcebio	pluskal_mce_1D2_M10_id
XUIIKFGFIJCVMT-LBPRGKRZSA-N	XUIIKFGFIJCVMT	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	L-thyroxine	"['L-thyroxine', 'levothyroxine', '51-48-9', 'thyroxine', 'thyroxin', 'Levothyroxin', 'Tetraiodothyronine', ""3,3',5,5'-Tetraiodo-L-thyronine"", 'Thyratabs', 'Thyreoideum', 'Thyroxinal', 'Thyrax', 'synthroid', 'Thyroxine iodine', 'L-Thyroxin', 'L-T4', ""3,5,3',5'-Tetraiodo-L-thyronine"", 'Thyroxine (l)', '(-)-Thyroxine', 'Levothyroxine sodium', 'levothroid', 'O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine', 't4', 'Levoxyl', ""3,5,3',5'-Tetraiodothyronine"", 'DL-Thyroxin', 'Thryroxine, l-', ""L-3,5,3',5'-Tetraiodothyronine"", 'Thyroxine, L-', 'Thyroxine (VAN)', 'eltroxin', 'Laevothyroxinum', 'Levothyroxinum (acid)', 'Laevothyroxinum (acid)', 'Levothyroxinum', 'Tetramet', 'O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodotyrosine', 'NSC 36397', 'CCRIS 6739', 'Forthyron (TN)', 'HSDB 3108', 'Synthetic levothyroxine', ""3,3',5,5''-Tetraiodo-L-thyronine"", 'Henning', 'CHEBI:18332', ""3,5,3'5'-Tetraiodo-L-thyronine"", 'EINECS 200-101-1', 'UNII-Q51BO43MG4', 'Prestwick_548', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', '4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine', 'BRN 2228515', 'Q51BO43MG4', '3-(4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)alanine', 'beta-((3,5-Diiodo-4-hydroxyphenoxy)-3,5-diiodophenyl)alanine', 'DTXSID8023214', 'O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine', 'L-Thyroxine, free acid', 'NSC-36397', '3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine', 'CHEMBL1624', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid', 'DTXCID603214', 'THX', 'MFCD00002595', 'SK&F 1-6528', 'NCGC00164336-01', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoic acid', 'LT4', 'LEVOTHYROXINE (USP-RS)', 'LEVOTHYROXINE [USP-RS]', 'Levothyroxine;T4', 'Eutirox', 'Forthyron', 'L Thyroxine', '(-)-3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)ALANINE', 'Sodium levothyroxine pentahydrate', 'SMR000059176', 'T44', 'Levothyroxine (BAN)', 'Levothyroxine [INN:BAN]', 'Synthroid (*Sodium salt*)', 'Thyroxine Cord', 'SR-01000759430', 'beta-', '2ceo', 'CAS-51-48-9', 'Thyroxine (I)', 'Spectrum_001076', '1hk1', '1hk2', '1hk3', '1hk4', '1hk5', '1y0x', 'CPD000059176', 'SpecPlus_000871', 'THYROXINE [MI]', 'Prestwick0_000403', 'Prestwick1_000403', 'Prestwick2_000403', 'Prestwick3_000403', 'Spectrum2_000573', 'Spectrum3_000611', 'Spectrum4_000128', 'Spectrum5_001500', 'bmse000923', 'Epitope ID:123889', 'T-3850', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid', 'LEVOTHYROXINE [HSDB]', 'BIDD:PXR0161', 'Levothroid (*Sodium salt*)', 'SCHEMBL23098', 'BSPBio_000326', 'BSPBio_002142', 'KBioGR_000516', 'KBioSS_001556', 'LEVOTHYROXINE [VANDF]', 'MLS000028647', 'MLS002548901', 'DivK1c_006967', 'SPECTRUM1500774', 'SPBio_000386', 'SPBio_002265', 'LEVOTHYROXINE [WHO-DD]', 'BPBio1_000360', 'GTPL2635', 'O-(4-Hydroxy-3,5-diiodophenyl) 3,5-diiodo-L-tyrosine', 'KBio1_001911', 'KBio2_001556', 'KBio2_004124', 'KBio2_006692', 'KBio3_001642', 'HMS1569A08', 'HMS1921I06', 'HMS2090P18', 'HMS2092K12', 'HMS2096A08', 'HMS2233J18', 'HMS3259M11', 'HMS3713A08', 'L-Thyroxine, >=98% (HPLC)', 'Pharmakon1600-01500774', 'Tox21_112101', 'Tox21_302156', 'BDBM50301375', 'CCG-38738', 'NSC757434', 's2599', 'AKOS015905129', 'Tox21_112101_1', 'AC-7504', 'AM83594', 'CS-1819', 'DB00451', 'NC00485', 'NSC-757434', 'SDCCGMLS-0066571.P001', '2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propanoic acid', ""3,3'',5,5''-tetraiodo-L-thyronine"", ""3,5,3'',5''-tetraiodo-L-thyronine"", 'NCGC00094852-03', 'NCGC00164336-02', 'NCGC00164336-03', 'NCGC00164336-04', 'NCGC00164336-05', 'NCGC00164336-06', 'NCGC00255368-01', 'AC-10465', 'AS-81045', 'HY-18341', 'SBI-0051608.P002', 'NS00067050', 'SW196731-3', 'C01829', 'D08125', 'D78141', 'EN300-708765', 'AB00052176-08', 'AB00052176_09', 'AB00052176_10', 'Q773449', 'SR-05000001567', 'LIOTHYRONINE SODIUM IMPURITY A [EP IMPURITY]', 'SR-01000759430-2', 'SR-05000001567-1', 'BRD-K30685142-001-05-5', 'BRD-K30685142-001-08-9', 'Thyroxine (T4), IRMM(R) certified Reference Material', 'L-Thyroxine, powder, BioReagent, suitable for cell culture', 'L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', 'Thyroxine (100% pure T4 reference standard (free of T3))', 'Levothyroxine, United States Pharmacopeia (USP) Reference Standard', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3, 5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoicacid', 'Levothyroxine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', 'DB-006261', 'Levothyroxine; T4', 'L-thyroxine', 'L-Thyroxine', '51-48-9']"	776.6867	3.115360000000001	positive	mcebio	pluskal_mce_1D2_M10_id
FIKUEZUFASUKAH-QMMMGPOBSA-N	FIKUEZUFASUKAH	O=C1c2c(nccc2)OCC2CCCN12	O=C1c2c(nccc2)OC[C@@H]2CCCN12	ORG-26576	['ORG-26576', '1026791-61-6', '100044-96-0', '0H1IDR8Z4F', '(3S)-3,4-Propano-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5(4H)-one', '(7S)-9-Oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one', 'UNII-0H1IDR8Z4F', 'Org 26576', '5H,7H-Pyrido[3,2-f]pyrrolo[2,1-c][1,4]oxazepin-5-one, 8,9,9a,10-tetrahydro-, (9aS)-;5H,7H-Pyrido[3,2-f]pyrrolo[2,1-c][1,4]oxazepin-5-one, 8,9,9a,10-tetrahydro-, (9aS)-', 'CHEMBL4303417', 'SCHEMBL22823941', 'DTXSID001336129', 'AKOS040742345', 'CS-6250', 'MK-8777', 'MS-23106', 'HY-101216', 'Q27236771', '(7S)-9-oxa-3,11-diazatricyclo[8.4.0.0(3),?]tetradeca-1(14),10,12-trien-2-one', '(7S)-9-oxa-3,11-diazatricyclo[8.4.0.0?,?]tetradeca-1(10),11,13-trien-2-one', '(S)-8,9,9a,10-tetrahydro-5H,7H-pyrido[3,2-f]pyrrolo[2,1-c][1,4]oxazepin-5-one', '[9as]-8,9,9a,10-tetrahydro-5h,7h-pyrido[3,2-f]pyrrolo[2,1-c][1,4]oxazepin-5-one', '5H,7H-PYRIDO(3,2-F)PYRROLO(2,1-C)(1,4)OXAZEPIN-5-ONE, 8,9,9A,10-TETRAHYDRO-, (9AS)-', 'ORG-26576', 'Org-26576', '1026791-61-6']	204.089878	0.56148	positive	mcebio	pluskal_mce_1D2_M10_id
FYDWDCIFZSGNBU-UHFFFAOYSA-N	FYDWDCIFZSGNBU	CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1	CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1	Revefenacin	"['Revefenacin', '864750-70-9', 'TD-4208', 'Yupelri', 'GSK-1160724', 'GSK1160724', 'G2AE2VE07O', 'Revefenacin [INN]', 'Revefenacin [WHO-DD]', 'UNII-G2AE2VE07O', ""1-(2-(4-((4-Carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl N-((1,1'-biphenyl)-2-yl)carbamate"", '864750-70-9 (free base)', 'TD4208', '[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate', 'Biphenyl-2-ylcarbamic acid 1-(2-((4-(4-carbamoylpiperidin-1-ylmethyl)benzoyl)methylamino)ethyl)piperidin-4-yl ester', 'Biphenyl-2-ylcarbamic acid, 1-(2-((4-(4-carbamoylpiperidin-1-ylmethyl)benzoyl)methylamino)ethyl)piperidin-4-yl ester', ""Carbamic acid, N-(1,1'-biphenyl)-2-yl-, 1-(2-((4-((4-(aminocarbonyl)-1-piperidinyl)methyl)benzoyl)methylamino)ethyl)-4-piperidinyl ester"", ""1-(2-(4-((4-Carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate"", 'TD-4208; GSK-1160724;[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate', 'revefenacina', 'revefenacine', 'revefenacinum', 'REVEFENACIN [MI]', 'Revefenacin (USAN/INN)', 'Revefenacin [USAN:INN]', 'REVEFENACIN [USAN]', 'Revefenacin;GSK1160724', 'SCHEMBL356480', 'CHEMBL3833319', 'GTPL10129', 'R03BB08', 'REVEFENACIN [ORANGE BOOK]', 'DTXSID701027775', 'HMS3886K17', 'Revefenacin [USAN:INN:WHO-DD]', 'AMY16789', 'BCP15793', 'EX-A1722', 's5258', 'AKOS037649398', 'CCG-270187', 'CS-7743', 'DB11855', 'SB17262', 'BS-18189', 'HY-15851', 'NS00073361', 'D10978', 'A903445', 'EN300-20352165', 'Q27278649', 'Revefenacin;  TD 4208; TD4208; GSK-1160724; GSK1160724; GSK 1160724', ""1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate"", '1211931-83-7', ""TD-4208; TD 4208; TD4208; GSK-1160724; GSK1160724;1-(2-(4-((4-Carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl N-((1,1'-biphenyl)-2-yl)carbamate"", 'TD-4208;1-(2-(3-((4-carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl [1,1-biphenyl]-2-ylcarbamate', ""1-(2-(3-((4-carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate"", 'Revefenacin; TD-4208; GSK-1160724', 'TD-4208; GSK1160724', 'Revefenacin', 'Revefenacin', '864750-70-9']"	597.331505	3.965950000000002	both	mcebio	pluskal_mce_1D2_M11_id
NPOAOTPXWNWTSH-UHFFFAOYSA-N	NPOAOTPXWNWTSH	CC(O)(CC(=O)O)CC(=O)O	CC(O)(CC(=O)O)CC(=O)O	MEGLUTOL	['MEGLUTOL', '503-49-1', '3-Hydroxy-3-methylglutaric acid', '3-Hydroxy-3-methylpentanedioic acid', 'Dicrotalic acid', 'Lipoglutaren', 'Pentanedioic acid, 3-hydroxy-3-methyl-', 'Medroglutaric acid', 'HMGA', 'beta-Hydroxy-beta-methylglutaric acid', '3-hydroxy-3-methyl-glutaric acid', 'CB 337', 'Meglutolum', 'Meglutol [USAN:INN]', 'CB-337', 'Meglutolum [INN-Latin]', '3-Hydroxy-3-methylglutarate', 'Glutaric acid, 3-hydroxy-3-methyl-', '3-Hydorxy-3-methylglutaric acid', '3-Hydroxymethylglutarate', 'NSC-361411', 'CLA99KCD53', 'CHEMBL50444', 'HMG', 'CHEBI:16831', '3-Hydroxy-3-methylpentane-1,5-dioic Acid', '(S)-Meglutol', 'Dicrotalic acid;3-Hydroxy-3-methylglutaric acid', '(S)-3-Hydroxy-3-methylglutaric acid', 'EINECS 207-971-1', 'UNII-CLA99KCD53', 'NSC 361411', 'BRN 1769194', 'Dicrotalate', 'Menotrophin?', '3-Hydroxy-3-methylglutaricAcid', 'beta-Hydroxy-beta-Methylglutarate', 'MFCD00002712', 'MEGLUTOL [USAN]', 'Meglutol (USAN/INN)', 'MEGLUTOL [INN]', 'MEGLUTOL [MI]', 'MEGLUTOL [MART.]', 'bmse000335', 'b-Hydroxy-b-methylglutarate', '3-Methyl-3-hydroxyglutarate', 'SCHEMBL28443', '4-03-00-01166 (Beilstein Handbook Reference)', 'MLS001066390', 'b-Hydroxy-b-methylglutaric acid', 'GTPL2960', 'MEGxp0_001907', '3-Methyl-3-hydroxyglutaric acid', 'ACon1_000502', 'DTXSID90198304', '3-hydroxy-3-methyl glutaric acid', 'HMS3264B09', 'Pharmakon1600-01506183', 'HY-B1189', '3-HYDROXY-3-METHYLPENTANE-1', 'BDBM50160720', 'NSC361411', 'NSC760412', 'AKOS000280741', 'CCG-213633', 'CS-4798', 'DB04377', 'NSC-760412', 'NCGC00169018-01', 'AS-63885', 'GLUTARIC ACID, BETA-HYDROXY METHYL', 'SMR000471861', '3-Hydroxy-3-methylglutaric acid, >=95%', 'DB-071173', 'H0436', 'NS00014740', '(3R)-3,5,5-trihydroxy-3-methylpentanoic acid', 'C03761', 'D04897', 'F17049', 'AB00698060_04', 'Dicrotalic acid; 3-Hydroxy-3-methylglutaric acid', 'A871595', 'Q524670', 'SR-01000763754', 'SR-01000763754-2', 'A90FC159-16ED-49CA-9A7F-D90B0A5B3EBC', '3-Hydroxy-3-methylglutaric acid, purum, >=95.0% (GC)', '3-Hydroxy-3-methylpentanedioic acid; Dicrotalic acid; Meglutol', 'XII', 'FT-0669836', 'MEGLUTOL', 'Meglutol', '503-49-1']	162.052823	-0.3132	negative	mcebio	pluskal_mce_1D2_M11_id
QIVBCDIJIAJPQS-SECBINFHSA-N	QIVBCDIJIAJPQS	NC(Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	D-Tryptophan	['D-Tryptophan', '153-94-6', 'H-D-Trp-OH', '(R)-Tryptophan', 'D(+)-Tryptophan', 'D-TRYPTOPHANE', '(+)-Tryptophan', '(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid', 'D-Trytophane', 'Tryptophan, D-', 'H-D-Typ-OH', 'D-Trp', 'MFCD00005647', '(R)-2-Amino-3-(3-indolyl)propionic acid', '7NS97N9H1G', 'CHEMBL292303', 'DTR', 'DTXSID0046989', 'CHEBI:16296', '(R)-(+)-2-Amino-3-(3-indolyl)propionic Acid', 'D-Tryptophan-d5', 'D-alpha-Amino-3-indolepropionic acid', 'NSC-97942', 'NCGC00093372-02', 'D-(+)-Tryptophan', 'DTXCID8026989', 'CAS-153-94-6', 'D-Trp-OH', '(R)-(+)-tryptophan', 'EINECS 205-819-9', 'NSC 97942', '(2R)-2-amino-3-(1H-indol-3-yl)propanoate', 'UNII-7NS97N9H1G', 'delta-trytophane', 'D-Trypophan', 'delta-tryptophane', 'DTrp', 'HDTrpOH', 'H-delta-TRP-oh', '1202359-57-6', 'delta-(+)-tryptophan', '(R)-2-amino-3-(1H-indol-3-yl)propanoic acid', 'SCHEMBL92677', 'MLS000069477', 'GTPL5798', 'BCP16808', 'NSC97942', 'Tox21_111205', 'Tox21_301300', '2-amino-3-indol-3-ylpropanoic acid', 'BDBM50043799', 's6253', 'AKOS001426593', 'AKOS015924228', 'D-Tryptophan, >=98.0% (HPLC)', 'Tox21_111205_1', 'CCG-231118', 'CS-W013195', 'DB03225', 'HY-W012479', 'delta-alpha-Amino-3-indolepropionic acid', 'NCGC00093372-03', 'NCGC00094437-05', 'NCGC00257553-01', 'AC-24064', 'CS-11234', 'SMR000059103', 'AM20050158', 'NS00068209', 'T0539', 'EN300-53346', 'C00525', 'T-8300', 'J-300262', 'Q-101644', 'Q27077125', 'Q27115085', 'AFA369F6-7A19-42E1-B9E9-0156A2BCE50B', 'Z256709618', 'InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s', 'ACT04815', 'D-Tryptophan', 'H-D-Trp-OH', '153-94-6']	204.089878	0.6391699999999996	positive	mcebio	pluskal_mce_1D2_M11_id
XEEQGYMUWCZPDN-DOMZBBRYSA-N	XEEQGYMUWCZPDN	OC(c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)C1CCCCN1	O[C@@H](c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)[C@H]1CCCCN1	mefloquine	"['mefloquine', '(-)-Mefloquine', 'Mefloquin', '53230-10-7', 'Mefloquina', 'Mefloquinum', 'Mefloquinum [INN-Latin]', 'Mefloquina [INN-Spanish]', 'Ro 21-5998', ""(-)-(11S,2'R)-erythro-Mefloquine"", 'Ro 215998', 'HSDB 6853', 'Racemic mefloquine', 'WR 142490', 'UNII-TML814419R', '51742-87-1', 'TML814419R', '(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol', 'Mephloquine', 'CHEMBL172', '(DL-erythro-alpha-2-Piperidyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol', 'DTXSID4037168', 'CHEBI:63687', '(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol', '4-Quinolinemethanol, alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-, (R*,S*)-(+-)-', 'NSC 758233', 'Ro-215998', 'Mefloquinum (INN-Latin)', 'Mefloquina (INN-Spanish)', '(S)-(2,8-bis(trifluoromethyl)quinolin-4-yl)((R)-piperidin-2-yl)methanol', 'RTI1189-1-1', '4-Quinolinemethanol, alpha-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (alphaS)-rel-', 'RO 13-7225', 'WR 142,490', 'Mefloquine [USAN:INN:BAN]', 'MLS001332559', ""[(11S,2'R)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol"", 'NSC-758233', '4-Quinolinemethanol, a-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-,(aS)-rel-', '(S,R)-MEFLOQUINE', 'NCGC00161831-02', 'Mefloquine (USAN/INN)', 'SMR000875233', 'Mephaquine', '(S)-[2,8-bis(trifluoromethyl)-4-quinolyl]-[(2R)-2-piperidyl]methanol', 'Mefloquinum (Latin)', 'MEFLOQUINE [MI]', 'MEFLOQUINE [INN]', 'MEFLOQUINE [HSDB]', 'MEFLOQUINE [USAN]', 'MEFLOQUINE [VANDF]', 'MEFLOQUINE [WHO-DD]', 'BIDD:PXR0166', 'SCHEMBL21780', 'cid_65329', 'BIDD:GT0596', '((R*,S*)-2,8-bis(trifluoromethyl)quinolin-4-yl)-(2-piperidyl)methanol', 'BDBM79170', 'CHEBI:63609', 'P01BC02', '(DL-erythro-.alpha.-2-Piperidyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol', '4-Quinolinemethanol, alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-, (R*,S*)-(+/-)-', 'XEEQGYMUWCZPDN-DOMZBBRYSA-N', 'DTXCID001473959', 'DTXSID101019853', 'BDBM50151865', 'MMV000014', 'MMV000016', 'NSC790109', 'AKOS040732205', ""(+)-(11S,2'R)-erythro-Mefloquine"", 'NSC-790109', 'NCGC00161831-01', 'NCGC00161831-03', 'HY-17437', 'TS-07649', 'CS-0007927', 'C07633', 'D04895', 'BRD-K40645748-003-08-5', 'Q27084116', '(+)-erythro-4-Quinolinemethanol, .alpha.-2-piperidinyl-2,8-bis(trifluoromethyl)-', '(DL-erythro-alpha-2-Piperidyl-2,8-bis(trifluoromethyl))-4-quinolinemethanol', '(S)-[2,8-bis(trifluoromethyl)-4-quinolinyl]-[(2R)-2-piperidinyl]methanol;hydrochloride', '(S)-[2,8-bis(trifluoromethyl)-4-quinolyl]-[(2R)-2-piperidyl]methanol;hydrochloride', '4-Quinolinemethanol, .alpha.-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (.alpha.S)-', '4-Quinolinemethanol, alpha-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (alphaS)-', 'rac--(R)-(2,8-bis(trifluoromethyl)quinolin-4-yl)((2S)-piperidin-2-yl)methanol', 'rel-(alphaS)-alpha-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol', '147368-41-0', '4-Quinolinemethanol, .alpha.-[(2R)-2-piperidinyl]-2,8-bis(trifluoromethyl)-, (.alpha.S)-, rel-', '4-QUINOLINEMETHANOL, .ALPHA.-2-PIPERIDINYL-2,8-BIS(TRIFLUOROMETHYL)-, (R*,S*)-(+/-)-', '51773-92-3', 'Mefloquine (hydrochloride)', 'Mefloquine hydrochloride', 'Mefloquine HCL', 'Mephaquin', 'Loriam', 'Mefloquine hydrochloride, (+)', '51742-86-0', 'DTXSID1047819', '326VC85GV6', 'Ro 21-5998/001', '(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;hydrochloride', 'Mefloquinehydrochloride', '5Y9L3636O3', 'Ro-21-5998/001', 'DTXCID301473958', 'NSC-157387', '(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl](2S)-piperidin-2-ylmethanol hydrochloride', '(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol hydrochloride', 'WR 142490 hydrochloride', 'NSC 157387', 'CAS-51773-92-3', 'Mefloquine hydrochloride [USAN]', 'Mefloquin Hydrochloride', 'EINECS 257-412-0', 'WR-142490', 'TCMDC-124288', 'UNII-326VC85GV6', 'MFCD00797519', 'UNII-5Y9L3636O3', 'GNF-Pf-5559', 'Lariam (TN)', 'Mefloquine hydrochloride [USAN:USP]', 'Ro-215998001', 'CHEMBL1606', 'DL-erythro-alpha-2-Piperidyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol monohydrochloride', 'SCHEMBL41094', 'MLS001332560', 'CHEBI:6719', '(+/-)-MEFLOQUINE HCL', 'C17H16F6N2O . HCl', 'Tox21_111999', 'HB9555', 'HY-17437A', 's4420', 'Mefloquine hydrochloride (JP17/USP)', 'MEFLOQUINE HYDROCHLORIDE [JAN]', 'AKOS015919767', 'Tox21_111999_1', 'AC-4686', 'CCG-268825', 'CS-1430', 'GS-3621', 'NC00622', '(R*,S*)-(1)-alpha-2-Piperidyl-2,8-bis(trifluoromethyl)quinoline-4-methanol monohydrochloride', 'MEFLOQUINE HYDROCHLORIDE [MART.]', 'MEFLOQUINE HYDROCHLORIDE [VANDF]', 'MEFLOQUINE HYDROCHLORIDE [USP-RS]', 'MEFLOQUINE HYDROCHLORIDE [WHO-DD]', 'MEFLOQUINE HYDROCHLORIDE [WHO-IP]', 'NCGC00161831-04', '4-Quinolinemethanol, alpha-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, monohydrochloride, (alphaS)-rel-', '4-Quinolinemethanol, alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-, monohydrochloride, (R*,S*)-(+-)-', 'M2313', 'SW220098-1', 'MEFLOQUINE HYDROCHLORIDE [EP IMPURITY]', 'MEFLOQUINE HYDROCHLORIDE [ORANGE BOOK]', 'D00831', 'MEFLOQUINE HYDROCHLORIDE [EP MONOGRAPH]', 'MEFLOQUINE HYDROCHLORIDE [USP MONOGRAPH]', 'MEFLOQUINI HYDROCHLORIDUM [WHO-IP LATIN]', 'Mefloquine hydrochloride, >=98% (HPLC), powder', 'Q-201345', 'Mefloquine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(?S)-rel-?-(2R)-2-Piperidinyl-2,3-bis(trifluoromethyl-4-quinolinemethanol hydrochloride', '(2,8-Bis-trifluoromethylquinolin-4-yl)-piperidin-2-yl-methanol hydrochloride(R*,S*)', 'Mefloquine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Mefloquine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'rel-(S)-(2,8-Bis(trifluoromethyl)quinolin-4-yl)((R)-piperidin-2-yl)methanol hydrochloride', '(AS)?-?rel-?a-?(2R)?-?2-?Piperidinyl-?2,8-?bis(trifluoromethyl)?-?4-?quinolinemethanol monohydrochloride', '4-Quinolinemethanol, .alpha,-[(2R)-2-piperidinyl]-2,8-bis(trifluoromethyl)-, (.alpha.S)-, hydrochloride (1:1)', '4-QUINOLINEMETHANOL, .ALPHA.-(2R)-2-PIPERIDINYL-2,8-BIS(TRIFLUOROMETHYL)-, HYDROCHLORIDE (1:1), (.ALPHA.S)-', '4-QUINOLINEMETHANOL, .ALPHA.-(2R)-2-PIPERIDINYL-2,8-BIS(TRIFLUOROMETHYL)-, MONOHYDROCHLORIDE, (.ALPHA.S)-', '4-QUINOLINEMETHANOL, .ALPHA.-2-PIPERIDINYL-2,8-BIS(TRIFLUOROMETHYL)-, MONOHYDROCHLORIDE, (R*,S*)- (+/-)-', '4-Quinolinemethanol, a-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-,monohydrochloride, (aS)-rel-', 'DL-ERYTHRO-.ALPHA.-2-PIPERIDYL-2,8-BIS(TRIFLUOROMETHYL)-4-QUINOLINEMETHANOL MONOHYDROCHLORIDE', 'mefloquine', 'Mefloquine (hydrochloride)', '51773-92-3']"	378.116682	3.8553500000000014	both	mcebio	pluskal_mce_1D2_M11_id
HYHMLYSLQUKXKP-UHFFFAOYSA-N	HYHMLYSLQUKXKP	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O	bempedoic acid	['bempedoic acid', 'ETC-1002', '738606-46-7', '8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid', 'Nexletol', 'ESP-55016', 'Nilemdo', 'ETC1002', 'Bempedoate', 'UNII-1EJ6Z6Q368', 'acido bempedoico', 'acide bempedoique', 'acidum bempedoicum', 'ETC 1002', 'ESP 55016', 'Bempedoic acid [USAN:INN]', '1EJ6Z6Q368', 'CHEBI:149601', 'ESP55016', 'MFCD18800820', 'ETC-1002;ESP-55016', 'NEXLIZET COMPONENT BEMPEDOIC ACID', 'Pentadecanedioic acid, 8-hydroxy-2,2,14,14-tetramethyl-', 'BEMPEDOIC ACID COMPONENT OF NEXLIZET', 'bempedoic-acid', 'Bempedoic acid|ESP-55016', 'Nexletol (TN)', 'Bempedoic acid (USAN/INN)', 'BEMPEDOIC ACID [INN]', 'BEMPEDOIC ACID [JAN]', 'BEMPEDOIC ACID [USAN]', 'SCHEMBL185768', 'GTPL8321', 'BEMPEDOIC ACID [WHO-DD]', 'CHEMBL3545313', 'C10AX15', 'HYHMLYSLQUKXKP-UHFFFAOYSA-N', 'DTXSID401027952', 'AMY31933', 'BCP16083', 'C19H36O5', 'EX-A1243', 'BEMPEDOIC ACID [ORANGE BOOK]', 's7953', 'AKOS027439916', 'CCG-267969', 'CS-3952', 'DB11936', 'AC-29040', 'AS-49804', 'HY-12357', 'SY244715', 'Bempedoic Acid(ETC-1002;ESP-55016)', 'NS00069642', 'D10691', 'N10681', 'A905695', 'Q27075007', '8-HYDROXY-2,2,14,14-TETRAMETHYLPENTADECANEDIOIC ACID;ETC-1002', 'DB-108321', 'ETC-1002; ESP-55016', 'bempedoic acid', 'Bempedoic acid', '738606-46-7']	344.256274	4.469900000000003	negative	mcebio	pluskal_mce_1D2_M11_id
MVWVFYHBGMAFLY-UHFFFAOYSA-N	MVWVFYHBGMAFLY	O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1	O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1	Ziprasidone	['Ziprasidone', '146939-27-7', 'Geodon', 'Zeldox', 'Zipradon', 'ziprasidona', 'ziprasidonum', 'UNII-6UKA5VEJ6X', '6UKA5VEJ6X', 'CP 88059', 'Ziprasidone (INN)', 'DTXSID4023753', 'CHEBI:10119', 'HSDB 7745', '5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindolin-2-one', 'CP-88059', '5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one', 'CHEMBL708', '2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-', '5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one', 'DTXCID403753', 'ziprazidone', 'ZIPRASIDONE [INN]', 'Ziprasidone [INN:BAN]', 'ZIPRASIDONE (MART.)', 'ZIPRASIDONE [MART.]', '5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one', 'Zipradon (TN)', '2H-Indol-2-one, 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2h-indol-2-one', '5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one', 'CAS-146939-27-7', 'NCGC00186050-01', 'CP-88059-27', '5-(2-(4-(1,2-benzothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', 'Ziprasidone- Bio-X', 'Ziprasidone free base', '6-chloro-5-', 'ZIPRASIDONE [MI]', '5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride monohydrate', 'ZIPRASIDONE [HSDB]', 'GTPL59', 'C07568', 'ZIPRASIDONE [VANDF]', 'SCHEMBL28028', 'ZIPRASIDONE [WHO-DD]', 'MLS000759435', 'BIDD:GT0042', 'N05AE04', 'HMS3742M19', 'BVB74558', 'Tox21_112194', 'Tox21_113525', 'BDBM50048803', '5-(2-(4-(1,2-benzisothiazol-3-yl)piperazinyl)ethyl)-6-chlorooxindole', 'AKOS015900383', 'Tox21_112194_1', 'AM90310', 'CS-1071', 'DB00246', 'SDCCGSBI-0633778.P001', '5-(2-(4-(3-benzisothiazolyl)piperazinyl)ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', '5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one', 'NCGC00263539-01', 'NCGC00263539-03', 'NCGC00263539-05', 'NCGC00263539-13', 'AC-23360', 'BZ164575', 'HY-14542', 'SMR000466328', 'NS00004565', 'Z0034', 'Ziprasidone, 1mg/ml in 1,2-Dimethoxyethane', 'VU0286234-2', 'D08687', 'D92803', 'AB00639925-02', 'AB00639925-04', 'AB00639925_05', 'AB00639925_06', 'EN300-7415908', 'A807468', 'A808568', 'L000659', 'Q205517', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one', 'CP88059;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)-ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2H-indole-2-one', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one (Ziprasidone)', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one(Norastemizole)', 'Ziprasidone-[d8]', 'FT-0654208', 'FT-0655916', 'CP 88059;CP-88059;CP88059', 'Ziprasidone', 'Ziprasidone', '146939-27-7']	412.11246	2.5099400000000003	positive	mcebio	pluskal_mce_1D2_M11_id
XUKUURHRXDUEBC-KAYWLYCHSA-N	XUKUURHRXDUEBC	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O	atorvastatin	['atorvastatin', '134523-00-5', 'Tozalip', 'Xavator', 'Cardyl', 'Lipitor', 'ATORVASTATIN CALCIUM', 'Torvast', 'atorvastatina', 'atorvastatine', 'Atofast', 'Atorcor', 'Atorlip', 'Lipilou', 'Lipinon', 'Atorin', 'Ator', '110862-48-1', 'atorvastatinum', 'CCRIS 7159', '(3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', 'HSDB 7039', 'rel-Atorvastatin', 'UNII-A0JWA85V8F', 'A0JWA85V8F', 'Atorvastatin (INN)', 'DTXSID8029868', 'CHEBI:39548', 'CI 981', 'CI-981', 'Lipitor (TN)', '(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid', 'CHEMBL1487', 'DTXCID509868', '(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R-(R*,R*))-', 'ATORVASTATIN [INN]', '134523-03-8', 'Atorvastatin [INN:BAN]', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (betaR,deltaR)-', '7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID', 'Atorvastatin calcium salt', 'atrovastin', 'Lipitor(TM)', '(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid', '(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID', 'Sortis (TN)', 'MFCD00899261', 'NCGC00159458-03', '(3R,5R)-7-(3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '7-(2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL)-3,5-DIHYDROXY-HEPTANOIC ACID', 'Atorvastatin & Primycin', 'ATORVASTATIN [MI]', 'ATORVASTATIN [HSDB]', 'SCHEMBL3831', 'ATORVASTATIN [VANDF]', 'ATORVASTATIN [WHO-DD]', 'BIDD:GT0336', 'Atorvastatin (Relative Stereo)', 'GTPL2949', 'BDBM22164', 'C10AA05', 'DTXSID60274003', 'XUKUURHRXDUEBC-KAYWLYCHSA-N', 'HMS3715L05', 'HMS3886C20', 'Lipilou; Tozalip; Torvast; Cardyl', '(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', 'HY-B0589', 'Tox21_302417', 's5715', 'AKOS000281127', 'AC-9386', 'CCG-221172', 'DB01076', 'MRF-0000761', 'NCGC00159458-02', 'NCGC00159458-20', 'NCGC00255181-01', 'AS-35260', 'CAS-134523-00-5', 'NS00009054', 'C06834', 'D07474', 'A802259', 'A806791', 'A806793', 'EN300-18527331', 'Q668093', 'SR-01000872702', 'SR-01000872702-1', 'BRD-K69726342-001-02-6', 'Atorvastatin is known as an HMG-CoA reductase inhibitor.', '(.BETA.R,.DELTA.R)-2-(P-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-ISOPROPYL-3-PHENYL-4-(PHENYLCARBAMOYL)PYRROLE-1-HEPTANOIC ACID', '(3R,5R)-7-[2-(4-FLUOROPHENYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-5-PROPAN-2-YL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID', '(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid', '(3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(betaR,deltaR)-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic Acid', '(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-pyrrole-1-heptanoic Acid', '1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, (R-(R*,R*))-', 'sodium 7-[5-(4-fluorophenyl)-2-isopropyl-4-phenyl-3-(phenylcarbamoyl)-2,3-dihydropyrrol-1-yl]-3,5-dihydroxy-heptanoate', 'ACT03225', 'atorvastatin', 'Atorvastatin', '134523-00-5']	558.253	5.063530000000006	positive	mcebio	pluskal_mce_1D2_M11_id
FHWSAZXFPUMKFL-UHFFFAOYSA-N	FHWSAZXFPUMKFL	Cc1c(C(=O)O)cc(Oc2nc3c(cc(Cl)c(-c4cc5c(cc4)n(C)cc5)c3)[nH]2)cc1	Cc1c(C(=O)O)cc(Oc2nc3c(cc(Cl)c(-c4cc5c(cc4)n(C)cc5)c3)[nH]2)cc1	1219739-36-2	['1219739-36-2', 'Ex229', 'ex-229', 'EX-229 free acid', '5-[[6-Chloranyl-5-(1-Methylindol-5-Yl)-1h-Benzimidazol-2-Yl]oxy]-2-Methyl-Benzoic Acid', 'CHEMBL3393127', '5-((6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid', '5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-1,3-benzodiazol-2-yl]oxy}-2-methylbenzoic acid', '5-[[6-Chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2- yl]oxy]-2-methyl-benzoic acid', '5-{[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy}-2-methyl-benzoic acid', '4cfe', '5-{[5-chloro-6-(1-methylindol-5-yl)-1H-1,3-benzodiazol-2-yl]oxy}-2-methylbenzoic acid', 'ex229 (compound 991)', 'SCHEMBL3481315', 'yl]oxy]-2-methyl-benzoic acid', 'EX-A3561', 'BDBM50195475', 's8654', 'AKOS037648581', 'SB19033', 'AC-36509', 'BS-14708', 'HY-112769', 'CS-0063368', 'D80508', 'Q27456982', '5-[[6-Chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-', '5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid', '5-[6-chloro-5-(1-methylindol-5-yl)-1h-benzimidazol-2-yl]oxy-2-methyl-benzoic acid', '5-{[6-chloro-5-(1-methyl-1h-indol-5-yl)-1h-benzimidazol-2-yl]oxy}-2-methylbenzoic acid', '1219739-36-2', 'EX229', '1219739-36-2']	431.103669	3.902820000000002	both	mcebio	pluskal_mce_1D2_M11_id
XZYXCQXTKOYHGK-UHFFFAOYSA-N	XZYXCQXTKOYHGK	Cn1c(O)c(C2=c3ccccc3=NC2=O)c2ccccc21	Cn1c(O)c(C2=c3ccccc3=NC2=O)c2ccccc21	Meisoindigo	"['Meisoindigo', '97207-47-1', 'Methylisoindigotin', 'N-Methylisoindigotin', 'Dian III', ""(E)-1-methyl-[3,3'-biindolinylidene]-2,2'-dione"", '1416052-36-2', '92UIP6405R', 'MFCD05988503', '(3E)-1-methyl-3-(2-oxoindolin-3-ylidene)indolin-2-one', ""1-Methyl-[3,3'-biindolinylidene]-2,2'-dione"", ""(E)-1,1'-dimethyl-[3,3'-biindolinylidene]-2,2'-dione"", '2H-Indol-2-one, 3-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-1-methyl-', 'Dian III;N-Methylisoindigotin;Natura-alpha', 'UNII-92UIP6405R', 'Natura-a', 'Biindolene deriv.', 'NATURA-.ALPHA.', '3-(2-hydroxy-1-methylindol-3-yl)indol-2-one', 'Oprea1_162254', 'MEISOINDIGO [WHO-DD]', 'SCHEMBL130855', 'CHEMBL607535', 'SCHEMBL13299737', 'SCHEMBL24186711', 'EX-A361', 'TAK-114', 'DTXSID901025868', 'HMS1593P16', 's5327', 'AKOS000360184', 'AKOS032947341', 'Dian III;N-Methylisoindigotin;Natura-', 'AC-8412', 'CCG-267207', 'SB16469', '3-(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-1-methyl-2H-indol-2-one', ""1-Methyl-3,3'-biindolenyl-2,2'-dione"", 'AS-73456', 'HY-13680', 'SY235006', 'M3082', ""1-Methyl-3,3'-biindole-2,2'(1H,1'H)dione"", 'SR-01000274672', 'SR-01000274672-1', 'Q27271531', ""(E)-1-methyl-1H,1'H,2H,2'H-[3,3'-biindolylidene]-2,2'-dione"", '1-methyl-3-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)-2,3-dihydro-1H-indol-2-one', '2H-Indol-2-one,3-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-1-methyl-', '1-Methyl-[3,3 inverted exclamation mark -biindolinylidene]-2,2 inverted exclamation mark -dione', '(3E)-1-methyl-3-(2-oxo-1H-indol-3-ylidene)indol-2-one', 'DB-127880', 'A13841', ""1-methyl-3,3'-biindole-2,2'(1h,1'h)-dione"", 'Dian III; N-Methylisoindigotin; Natura-α', 'Meisoindigo', 'Meisoindigo', '97207-47-1']"	276.089878	2.09694	missing	mcebio	pluskal_mce_1D2_M11_id
ZLDUVUWIYLENNC-UHFFFAOYSA-N	ZLDUVUWIYLENNC	CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1	CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1	Deltasonamide 2	['Deltasonamide 2', '2088485-34-9', '4-N-(4-aminocyclohexyl)-1-N-[(4-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide', 'CHEMBL5086956', 'SCHEMBL20379400', 'SCHEMBL20379401', 'EX-A5633', 'AKOS040732949', 'HY-122641A', 'CS-0087784', 'N1-[(4-chlorophenyl)methyl]-N1-cyclopentyl-N4-{[2-(methylamino)pyrimidin-4-yl]methyl}-N4-[(1r,4r)-4-aminocyclohexyl]benzene-1,4-disulfonamide', '2235358-74-2', 'Deltasonamide 2 (TFA)', 'HY-122641B', 'MS-31358', 'CS-0096971', '4-N-(4-aminocyclohexyl)-1-N-[(4-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide;2,2,2-trifluoroacetic acid', 'Deltasonamide 2', 'Deltasonamide 2 (TFA)', '2235358-74-2']	646.216273	4.059950000000003	both	mcebio	pluskal_mce_1D2_M11_id
IPOKCKJONYRRHP-UHFFFAOYSA-N	IPOKCKJONYRRHP	O=C(O)CCNC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)cc2)cc1	O=C(O)CCNC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)cc2)cc1	BALSALAZIDE	['BALSALAZIDE', '80573-04-2', 'Balsalazido', 'Balsalazida', 'Balsalazidum', 'Balsalazidum [Latin]', 'Balsalazida [Spanish]', 'Balsalazido [Spanish]', 'Balsalazide Disodium', 'Colazal', '(E)-5-((4-((2-Carboxyethyl)carbamoyl)phenyl)diazenyl)-2-hydroxybenzoic acid', 'Colazide', '(E)-5-((4-(((2-Carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid', 'Balsalazide (INN)', 'CHEBI:267413', 'Balsalazide-d3DisodiumSalt', 'P80AL8J7ZP', 'DTXSID7040653', '(E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid', '5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid', '5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid', 'Giazo', '3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid', 'NCGC00164634-01', 'BALSALAZIDE [INN]', 'Balsalazide [INN:BAN]', 'DTXCID5020653', '5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid', '(E)-5-[[[-4-(2-Carboxyethyl)aminocarbonyl]phenyl]azo]-2-hydroxybenzoic acid', '5-((4-((2-carboxyethyl)carbamoyl)phenyl)diazenyl)-2-hydroxybenzoic acid', 'CAS-80573-04-2', 'UNII-P80AL8J7ZP', '5-({4-[(2-Carboxyethyl)carbamoyl]phenyl}diazenyl)-2-hydroxybenzoic acid', 'BALSALAZIDE [MI]', 'BALSALAZIDE [VANDF]', 'BALSALAZIDE [WHO-DD]', 'MLS001424257', 'BIDD:GT0772', 'SCHEMBL118300', 'SCHEMBL138311', 'SCHEMBL142548', 'CHEMBL1201346', 'CHEMBL1208641', 'SCHEMBL15841310', 'CHEBI:94605', 'GTPL11569', 'DTXSID50861027', 'IPOKCKJONYRRHP-UHFFFAOYSA-N', 'HMS2052K19', 'HMS2233C19', 'HMS3369E09', 'HMS3394K19', 'HY-B0667', 'Tox21_112252', 'BDBM50565694', 'MFCD00868204', 's4842', '3-tert-butylsulfanylpyridin-4-ylamine', '5-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl)-2-hydroxybenzoic acid', 'AKOS015892568', 'Tox21_112252_1', 'AC-8500', 'CCG-101140', 'DB01014', 'KS-5215', 'NC00390', 'Benzoic acid, 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, (E)-', 'NCGC00164634-02', '399030-81-0', 'AS-17568', 'SMR000469221', 'NS00038077', 'D07488', 'EN300-119538', 'F85019', 'AB01209737-01', 'A839951', 'Q347337', 'Q-200671', 'Q27166431', '5-[4-(2-Carboxyethylcarbamoyl)phenylazo]salicylic acid', 'Bacitracin zinc, Antibiotic for Culture Media Use Only', 'Z2588038982', '(E)-5-((4-(2-carboxyethylcarbamoyl)phenyl)diazenyl)-2-hydroxybenzoic acid', 'BENZOIC ACID, 5-((4-(((2-CARBOXYETHYL)AMINO)CARBONYL)PHENYL)AZO)-2-HYDROXY-', 'Benzoic acid, 5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-', '(3E)-3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid', '3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid', '3-[[4-[(2-carboxyethylamino)-oxomethyl]phenyl]hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid', 'Balsalazide-[d3]', 'FT-0602905', 'BALSALAZIDE', 'Balsalazide', '80573-04-2']	357.096085	1.37725	missing	mcebio	pluskal_mce_1D2_M12_id
LVASCWIMLIKXLA-LSDHHAIUSA-N	LVASCWIMLIKXLA	O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O	O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O	Halofuginone	['Halofuginone', '55837-20-2', '7-bromo-6-chloro-3-(3-((2S,3R)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one', '7695-84-3', '(-)-Halofuginone', 'Halofuginone, (-)-', '6-Chloro-7-bromofebrifugine', 'NVY6A324PU', '7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one', 'Halofuginone (INN)', '7-Bromo-6-chloro-3-(3-((2S,3R)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone', '7-bromo-6-chloro-3-(3-((2S,3R)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one.', '4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-((2S,3R)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-', 'empostatin', '4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-', '7-Bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl}-4(3H)-quinazolinone', 'UNII-NVY6A324PU', 'Halocur [veterinary] (TN)', 'SCHEMBL25596', 'CHEMBL1199539', 'DTXSID0048260', 'BCBcMAP01_000063', 'BCBcMAP01_000107', '7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidyl]-2-oxopropyl]-4(3H)-Quinazolinone', 'LVASCWIMLIKXLA-LSDHHAIUSA-N', '7-bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one', 'AMY39119', 'EX-A5113', 'HY-N1584', 'AKOS026669540', 'CS-5485', 'MS-27185', 'NCI60_039464', 'D08034', 'Q-201182', 'RU-19110', '7-Bromo-6-chloro-3-[3-(3alpha-hydroxypiperidin-2beta-yl)-2-oxopropyl]quinazolin-4(3H)-one', '64924-67-0', 'Halofuginone (hydrobromide)', 'Halofuginone hydrobromide', 'Stenorol', 'Tempostatin', 'Cebegine', 'Chlorobromofebrifugine', 'Chloro-bromofebrifugine', 'Q86XE47UJ3', 'Halofuginone hydrobromide, (-)-', 'UNII-Q86XE47UJ3', 'RU-19110 (hydrobromide)', '4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-((2S,3R)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-, hydrobromide (1:1)', '4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, monohydrobromide, (2S-trans)-', '57426-42-3', '7-Bromo-6-chloro-3-(3-((2S,3R)-3-hydroxy-2-piperidyl)-2-oxo-propyl)quinazolin-4-one hydrobromide', 'Halofuginone HBr', 'Ru 19110', 'NSC-713205', 'Stenorol (TN)', 'Halofuginonehydrobromide', 'NSC713205', 'RU-19110 hydrobromide', 'SCHEMBL608785', 'CHEMBL1969752', 'HY-N1584A', 'AMY26820', 'MFCD00946455', 'AKOS015920268', 'AC-30635', 'CS-0081860', 'D04413', 'Q-201183', 'Halofuginone hydrobromide, VETRANAL(TM), analytical standard', '4(3H)-Quinazolinone,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-, monohydrobromide, rel-', '7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide', 'rel-7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone Hydrobromide', 'trans-(+/-)-7-Bromo-6-chloro-3-[3-(3-hydroxy-2- piperidinyl)-2-oxopropyl]-4(3H)-quinazolinone Monohydrobromide', 'Halofuginone', 'Halofuginone (hydrobromide)', '64924-67-0']	413.014181	2.35597	both	mcebio	pluskal_mce_1D2_M12_id
XLTFNNCXVBYBSX-UHFFFAOYSA-N	XLTFNNCXVBYBSX	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O	Wogonin	['Wogonin', '632-85-9', '5,7-Dihydroxy-8-methoxyflavone', 'Vogonin', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-', 'Norwogonin 8-methyl ether', '5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one', '5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one', 'FLAVONE, 5,7-DIHYDROXY-8-METHOXY-', 'POK93PO28W', 'CHEMBL16171', 'CHEBI:10043', '5,7-Dihydroxy-8-methoxy-2-phenyl-chromen-4-one', 'UNII-POK93PO28W', 'BRN 0287152', 'wagonin', 'Wogonin hydrate', 'Wogonin?', 'Wogonin,(S)', '5,7-dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one', 'ST077088', 'WOGONIN [INCI]', 'Wogonin, S. baicalensis', 'MLS002473006', 'SCHEMBL139083', 'DTXSID70212557', 'HMS2270G08', 'AMY25744', 'HY-N0400', 'BDBM50140257', 'HB4126', 'LMPK12111330', 'MFCD00017736', 'MFCD12828871', 'NSC717845', 's4743', 'AKOS015917860', 'CCG-208499', 'CS-3959', 'NSC-717845', 'NCGC00247464-01', 'AC-20338', 'AC-32550', 'AS-70103', 'NCI60_040649', 'SMR001397111', '1ST158723', 'DB-054448', 'NS00018017', 'W0010', 'Q409606', 'SR-05000002216', 'Q-100730', 'SR-05000002216-2', '5,7-Dihydroxy-8-methoxy-2-phenyl-chromen-4-one(Wogonin)', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-; Flavone, 5,7-dihydroxy-8-methoxy- (7CI,8CI); Wogonin (6CI); 5,7-Dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one; 5,7-Dihydroxy-8-methoxyflavone', 'WogoninVogonin; 4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-; Norwogonin 8-methyl ether', 'FT-0603499', 'Wogonin', 'Wogonin', '632-85-9']	284.068473	1.58402	negative	mcebio	pluskal_mce_1D2_M12_id
AWOGQCSIVCQXBT-LATRNWQMSA-N	AWOGQCSIVCQXBT	COc1c(OC)cc(C2OCC3C(c4cc5c(cc4)OCO5)OCC23)cc1	COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc3c(cc2)OCO3)cc1	Fargesin	['Fargesin', '31008-19-2', '(+/-)-Fargesin', 'Demethoxyaschantin', '5-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole', 'rel-5-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)benzo[d][1,3]dioxole', 'Methyl pluviatilol', '( inverted exclamation markA)-Fargesin', '(A+/-)-Fargesin', 'CHEMBL2442732', 'SCHEMBL15273910', 'DTXSID901317922', 'MFCD07781423', 's9285', 'AKOS025311589', 'CCG-268297', 'AS-55997', 'F1188', 'Q-100392', '1H,3H-FURO(3,4-C)FURAN, 1.ALPHA.-(3,4-DIMETHOXYPHENYL)-3A.BETA.,4,6,6A.BETA.-TETRAHYDRO-4.BETA.-((3,4-METHYLENEDIOXY)PHENYL)-', 'rel-5-[(1R,3aS,4S,6aS)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole', 'Fargesin', 'Fargesin', '31008-19-2']	370.141638	1.5486399999999998	missing	mcebio	pluskal_mce_1D2_M12_id
PCHKPVIQAHNQLW-CQSZACIVSA-N	PCHKPVIQAHNQLW	NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12	Niraparib	['Niraparib', '1038915-60-4', 'MK-4827', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide', 'MK4827', 'UNII-HMC2H89N35', 'MK 4827 (Base)', 'Niraparib [USAN]', 'HMC2H89N35', '2-{4-[(3s)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide', 'MK 4827', 'MK-4827 (Niraparib)', 'ZL-2306', 'JNJ-64091742', '2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide', 'CHEMBL1094636', 'CHEBI:176844', 'DTXSID50146129', 'Niraparib (USAN)', '2H-INDAZOLE-7-CARBOXAMIDE, 2-(4-(3S)-3-PIPERIDINYLPHENYL)-', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide;MK-4827', 'compound 56 (PMID 19873981)', 'compound 56 [PMID 19873981]', 'Niraparib [USAN:INN]', 'niraparibum', '2-(4-((3S)-piperidin-3-yl)phenyl)indazole-7-carboxamide', '2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide', '2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide', '2-(4-((3S)-PIPERIDIN-3-YL)PHENYL)-2H-INDAZOLE-7-CARBOXAMIDE', 'C19H20N4O', '3JD', 'Zejula (TN)', 'NIRAPARIB [INN]', 'NIRAPARIB [MI]', 'MK-4827(Niraparib)', 'NIRAPARIB [WHO-DD]', 'GTPL8275', 'SCHEMBL1421875', 'DTXCID8068620', 'AMY4192', 'EX-A290', 'L01XX54', 'MK-4827 (PARP-1)', 'BDBM50316226', 'MFCD17779309', 'NSC754355', 'NSC800020', 's2741', 'AKOS016004869', 'BCP9000940', 'CCG-267709', 'CS-0780', 'DB11793', 'MK-4827/MK4827', 'NSC-754355', 'NSC-800020', 'NCGC00346435-01', 'NCGC00346435-04', 'AC-28447', 'AS-35248', 'HY-10619', 'Akeega (niraparib and abiraterone acetate)', 'BCP0726000077', 'NS00072574', 'D10140', 'EN300-7364833', 'A857972', 'Q25326660', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]-; 2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide; Niraparib; Zejula; MK-4827', '1038915-64-8', 'Niraparib (hydrochloride)', 'MK-4827 hydrochloride', 'Niraparib HCl', 'L4JFC1PHCI', 'MK-4827 (hydrochloride)', '(S)-2-(4-(Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide hydrochloride', 'Niraparib(MK4827) hydrochloride', '2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;hydrochloride', '2H-Indazole-7-carboxamide, 2-(4-(3S)-3-piperidinylphenyl)-, hydrochloride (1:1)', 'MK 4827 hydrochloride', 'UNII-L4JFC1PHCI', 'MK-4827 (HCl)', 'MK4827 HCl', 'SCHEMBL567839', 'Niraparib(MK4827) free base', 'MK-4827 HCL', 'DTXSID60146130', 'EX-A1407', 'HY-10619A', 'MFCD20502397', '2-(4-((3S)-Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide hydrochloride', 'AC-35440', 'Q27282694', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide HCl', 'Niraparib', 'Niraparib (hydrochloride)', '1038915-64-8']	320.163711	1.8635500000000005	positive	mcebio	pluskal_mce_1D2_M12_id
WVULKSPCQVQLCU-BUXLTGKBSA-N	WVULKSPCQVQLCU	CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	glycodeoxycholic acid	['glycodeoxycholic acid', '360-65-6', 'Deoxycholylglycine', 'Glycodeoxycholate', 'Glycodesoxycholic acid', 'GDCA', 'Deoxycholic acid glycine conjugate', 'Deoxyglycocholic acid', 'Glycyldeoxycholic acid', 'CHEMBL258605', 'CHEBI:27471', 'DS124M0828', 'Sodium glycyldeoxycholate', 'Glycodeoxycholate (Sodium)', 'N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine', 'Glycine, N-(3.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oyl)-', 'Glykodesoxycholsaeure', 'Glykodesoxycholsaeure [German]', 'UNII-DS124M0828', 'Glycine, N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)-', 'GLYCINE, N-((3.ALPHA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL)-', 'Glycine, N-[(3.alpha.,5.beta.,12.alpha.)-3,12-dihydroxy-24-oxocholan-24-yl]-', 'Glycine, N-[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]-', 'Glykodesoxycholsaure', '5-beta-Cholan-24-oic acid, glycodeoxy-', 'Cholane, glycine deriv.', '16409-34-0', 'Spectrum5_002013', 'bmse000644', 'GLYCODEOXYCHOLIC_ACID', 'SCHEMBL24841', 'GTPL4714', 'BDBM50375587', 'LMST05030006', 'AKOS025290392', 'Glycodeoxycholic acid monohydrate (GDCA)', '2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid', 'HY-125731', 'CS-0093438', 'NS00015129', 'C05464', 'F20550', 'G-5420', 'Q5572601', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine', 'BRD-K68144790-001-01-2', 'N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-glycine', 'GLYCINE, N-(3-alpha,12-alpha-DIHYDROXY-5-beta-CHOLAN-24-YL)-', '3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANIC ACID-24-GLYCINE', '5.beta.-Cholan-24-amide, N-(carboxymethyl)-3.alpha.,12.alpha.-dihydroxy-', 'N-((3-alpha,5-beta,12-alpha)-3,12-Dihydroxy-24-oxocholan-24-yl)-glycine', '2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid', 'MFCD00067133', 'STL565143', 'N-[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]glycine', '1079043-81-4', 'Glycodeoxycholic acid (monohydrate)', 'Glycodeoxycholic acid monohydrate', '2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid;hydrate', 'HY-N1427A', 'AKOS030491231', 'AC-30906', 'MS-28630', 'CS-0067165', 'Glycodeoxycholic acid monohydrate, >=97% (TLC)', 'glycodeoxycholic acid', 'Glycodeoxycholic acid (monohydrate)', '1079043-81-4']	449.314123	3.594100000000002	both	mcebio	pluskal_mce_1D2_M12_id
JTLXCMOFVBXEKD-FOWTUZBSSA-N	JTLXCMOFVBXEKD	CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N	C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N	FURSULTIAMINE	['FURSULTIAMINE', '804-30-8', 'Fursultiamin', 'Alinamin F', 'TTFD', 'Thiamine tetrahydrofurfuryl disulfide', 'Thiamin tetrahydrofurfuryl disulfide', 'Diteftin', 'Alinamin-f', 'Aliaron F', 'Judolor', 'Linamin', '05J61265PX', 'Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(((tetrahydro-2-furanyl)methyl)dithio)-1-butenyl)-', '(E)-N-((4-amino-2-methylpyrimidin-5-yl)methyl)-N-(5-hydroxy-3-(((tetrahydrofuran-2-yl)methyl)disulfanyl)pent-2-en-2-yl)formamide', 'N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)formamide', 'Retar B1', 'Retar-B(sub 1)', 'Fursultiamina', 'Fursultiaminum', 'Fursultiamine [INN:JAN]', 'Tetrahydrofurfuryl thiamine disulfide', 'Fursultiaminum [INN-Latin]', 'Fursultiamina [INN-Spanish]', 'Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-', 'N-((4-Amino-2-methylpyrimidin-5-yl)methyl)-N-(5-hydroxy-3-(((tetrahydrofuran-2-yl)methyl)disulfanyl)pent-2-en-2-yl)formamide', 'EINECS 212-357-1', 'DTXSID0023084', 'BRN 0052964', 'Fursutiamine', 'UNII-05J61265PX', 'NCGC00188432-01', 'Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-', 'N-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-N-((1E)-4-HYDROXY-1-METHYL-2-((TETRAHYDROFURAN-2-YLMETHYL)DISULFANYL)BUT-1-EN-1-YL)FORMAMIDE', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{(1E)-4-hydroxy-1-methyl-2-[(tetrahydrofuran-2-ylmethyl)disulfanyl]but-1-en-1-yl}formamide', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide', 'Prestwick2_001007', 'Prestwick3_001007', 'FURSULTIAMINE [MI]', 'FURSULTIAMINE [INN]', 'FURSULTIAMINE [JAN]', 'SCHEMBL24002', 'SCHEMBL24003', 'BSPBio_001133', '5-25-12-00167 (Beilstein Handbook Reference)', 'MLS006010098', 'FURSULTIAMINE [MART.]', 'FURSULTIAMINE [WHO-DD]', 'BPBio1_001247', 'CHEMBL1740659', 'SCHEMBL26670566', 'CHEBI:91836', 'DTXCID30809568', 'CHEBI:135636', 'HY-B2082', 'Tox21_112989', 'MFCD00867383', 'AKOS015961066', 'AC-4505', 'CS-8111', 'DB08966', 'NCGC00179291-01', 'NCGC00179291-04', '10238-39-8', 'AS-14765', 'CAS-804-30-8', 'Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)-', 'N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-N-[(E)-4-hydroxy-1-methyl-2-(tetrahydrofuran-2-ylmethyldisulfanyl)but-1-enyl]formamide', 'SMR001827667', 'AB00443520', 'S6614', 'A839907', 'EN300-21702620', 'Q-201140', 'Q5509734', 'BRD-A71157293-003-03-5', 'N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(E)-5-hydroxy-3-(2-oxolanylmethyldisulfanyl)pent-2-en-2-yl]formamide', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-{[(oxolan-2-yl)methyl]disulfanyl}pent-2-en-2-yl]formamide', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide', 'N-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-N-[(E)-5-oxidanyl-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]methanamide', 'fursultiamine hydrochloride', 'FURSULTIAMINE', 'Fursultiamine', '804-30-8']	398.144633	2.00989	both	mcebio	pluskal_mce_1D2_M12_id
ONIBWKKTOPOVIA-SCSAIBSYSA-N	ONIBWKKTOPOVIA	O=C(O)C1CCCN1	O=C(O)[C@H]1CCCN1	D-proline	['D-proline', '344-25-2', '(R)-pyrrolidine-2-carboxylic acid', '(2R)-pyrrolidine-2-carboxylic acid', 'H-D-Pro-OH', 'D-(+)-Proline', 'D-Prolin', 'proline', 'R-Proline', 'D-Pro', '(R)-2-CARBOXYPYRROLIDINE', '(R)-PROLINE', 'MFCD00064317', 'CHEBI:16313', 'L01Q4LGZ5L', '1331908-17-8', '(2R)-pyrrolidine-2-carboxylate', 'd-2-pyrrolidinecarboxylic acid', 'H-Pros-OH', 'H-DPro-OH', 'EINECS 206-452-7', '(D)-proline', 'D-D-Pro-OH', 'starbld0002768', 'R)-2-Carboxypyrrolidine', 'PROLINE, D-', 'UNII-L01Q4LGZ5L', 'NCIStruc1_001918', 'NCIStruc2_000132', 'SCHEMBL65555', '(+)-(R)-PROLINE', 'CHEMBL80257', '(R)-pyrrolidine-2-carboxylate', 'GTPL4676', 'DTXSID70883367', 'pyrrolidine-2-(R)-carboxylic acid', 'NCI97923', 'BDBM50357224', 'CCG-37784', 's6016', 'AKOS015923206', 'D-Proline, ReagentPlus(R), >=99%', 'CS-W020557', 'DB02853', 'NCGC00163339-01', 'NCGC00163339-02', 'pyrrolidine-2-carboxylic acid;D-PROLINE', 'AC-24083', 'HY-75087', 'TS-01590', 'D-Proline, Vetec(TM) reagent grade, 98%', 'AM20090537', 'NS00079485', 'P0994', 'EN300-60161', 'A15501', 'C00763', 'P-7200', 'J-300218', 'Q20035962', 'F1905-6974', 'Z933632584', 'D2735F99-0D23-48C4-B266-5C7A7DA319A4', 'D-Pyrrolidine-2-carboxylic acid', '(2R)-2-Carboxypyrrolidine', 'd(+)-proline', 'SBB006712', 'ACT05623', '(+)-(R)-Proline; (R)-(+)-Proline; (R)-2-Carboxypyrrolidine; (R)-Proline', 'D-proline', '(R)-pyrrolidine-2-carboxylic acid', '344-25-2']	115.063329	-0.177	positive	mcebio	pluskal_mce_1D2_M12_id
RMRVZWMKRCLSFX-UHFFFAOYSA-N	RMRVZWMKRCLSFX	Nc1cc(Nc2ncc(-c3ccc(Cl)cc3)o2)ccc1	Nc1cc(Nc2ncc(-c3ccc(Cl)cc3)o2)ccc1	SIRT7 inhibitor 97491	['SIRT7 inhibitor 97491', '1807758-81-1', 'N1-(5-(4-Chlorophenyl)oxazol-2-yl)benzene-1,3-diamine', '3-N-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzene-1,3-diamine', 'SIRT7-IN-97491', 'GLXC-25627', 'MFCD32708524', 'AKOS040757048', 'MS-24069', 'HY-135899', 'CS-0116136', 'G14867', 'N1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzene-1,3-diamine', 'SIRT7 inhibitor 97491', 'SIRT7 inhibitor 97491', '1807758-81-1']	285.06689	2.7989500000000014	positive	mcebio	pluskal_mce_1D2_M12_id
YQNWZWMKLDQSAC-UHFFFAOYSA-N	YQNWZWMKLDQSAC	Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1	Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1	VORTIOXETINE	['VORTIOXETINE', '508233-74-7', '1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine', 'Lu AA21004', '1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine', 'Vortioxetine free base', 'vortioxetina', 'vortioxetinum', 'UNII-3O2K1S3WQV', '3O2K1S3WQV', 'LuAA21004', 'Lu-AA21004', 'Vortioxetine [USAN]', '1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine', 'CHEBI:76016', 'Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-', 'Vortioxetine (Lu AA21004)', 'HSDB 8250', '508233-74-7 (free base)', 'Piperazine, 1-(2-((2,4-dimethylphenyl)thio)phenyl)-', 'Vortioxetine (USAN)', 'Brintellix (TN)', '1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine', '1-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine', '1-[2-(2,4-dimethyl-phenylsulfanyl)-phenyl]-piperazine', 'CHEMBL2204360', 'Lu AA 21004', '1-(2-((2,4-Dimethylphenyl)sulfanyl)phenyl}piperazine', 'Vortioxetine [USAN:INN]', 'Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine; Lu AA 21004; Vortioxetine', 'PS37 - Vortioxetine', 'VORTIOXETINE [MI]', 'VORTIOXETINE [INN]', 'VORTIOXETINE [VANDF]', 'Vortioxetine, Lu AA21004', 'SCHEMBL236115', 'VORTIOXETINE [WHO-DD]', 'GTPL7351', 'CHEMBL2104993', 'DTXSID80965062', 'N06AX26', 'YQNWZWMKLDQSAC-UHFFFAOYSA-N', 'HMS3886M08', 'AMY38899', 'BCP05996', 'BDBM50400902', 's5506', 'AKOS016008748', 'CCG-229998', 'CS-1471', 'DB09068', 'GG-0052', 'SB16506', 'compound 5m [PMID: 21486038]', 'NCGC00386237-08', 'AC-27648', 'HY-15414', 'NS00068019', 'D10184', 'EN300-746942', 'A853366', 'AR-270/43507985', 'Q3563148', '1-[2-(2,4-Dimethylphenylsulfanyl)-phenyl]piperazine', 'Lu AA 21004 pound>>LuAA21004 pound>> Lu-AA21004 pound>> Lu AA21004 pound>> AA21004', 'VTX', '1-[2-[(2,4-Dimethylphenyl)thio]phenyl]piperazine', 'MFCD22380814', 'STL483777', 'DA-42264', 'FT-0686961', '1-(2-((2,4-DIMETHYLPHENYL)THIO)PHENYL)PIPERAZINE HYDROCHLRIDE', '960203-27-4', 'Vortioxetine (hydrobromide)', 'Vortioxetine hydrobromide', 'Vortioxetine HBr', 'Brintellix', 'Vortioxetine (Lu AA21004) HBr', 'Trintellix', 'UNII-TKS641KOAY', 'Lu AA 21004 hydrobromide', 'Vortioxetine hydrobromide [USAN]', 'Voltiocetin hydrobromide', 'Lu aa21004 hbr', 'TKS641KOAY', 'Lu-aa21004 hydrobromide', 'Lu AA21004 (HBr)', '1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine hydrobromide', '960203-27-4 (HBr)', 'CHEBI:76015', '1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine hydrobromide', '1-[2-[(2,4-dimethylphenyl)thio]phenyl]piperazine hydrobromide', '1-(2-((2,4-Dimethylphenyl)sulfanyl)phenyl)piperazine monohydrobromide', 'Piperazine, 1-(2-((2,4-dimethylphenyl)thio)phenyl)-, hydrobromide (1:1)', '1-{2-[(2,4-Dimethylphenyl)sulfanyl]phenyl}piperazine monohydrobromide', 'Trintellix (TN)', 'Lu AA21004 hydrobromide', 'vortioxetine monohydrobromide', 'SCHEMBL237653', 'LU-AA21004 HBR', 'CHEMBL2107387', 'Lu-AA-21004', 'DTXSID501027850', 'AMY25254', 'BCP09588', 'EX-A2348', 'HY-15414A', 'MFCD22383961', 's8021', 'Vortioxetine hydrobromide (JAN/USAN)', 'AKOS016340374', 'CCG-268394', 'CS-1472', 'HG-0011', 'SB16507', 'VORTIOXETINE HYDROBROMIDE [JAN]', 'AC-28325', 'Vortioxetine (Lu AA21004) hydrobromide', 'VORTIOXETINE HYDROBROMIDE [WHO-DD]', '960203-27-4, Trintellix, Brintellix,', 'FT-0696676', 'SW219360-1', 'D10185', 'VORTIOXETINE HYDROBROMIDE [ORANGE BOOK]', 'A855301', 'Lu AA 21004 hydrobromide;Lu AA21004 hydrobromide', 'Q27145682', '1-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine-hbr', '1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide', '1-[2-[(2,4-Dimethylphenyl)thio]phenyl]-piperazine Hydrobromide', '1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine hydrobromide', '4-[2-(2,4-Dimethyl-phenylsulfanyl)-phenyl]-piperazine hydrobromide', '4-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazin-1-ium bromide', 'Lu AA21004 (hydrobromide)', 'VORTIOXETINE', 'Vortioxetine (hydrobromide)', '960203-27-4']	298.15037	3.158190000000001	positive	mcebio	pluskal_mce_1D2_M12_id
DSUZLJDXUJUTGI-LLVKDONJSA-N	DSUZLJDXUJUTGI	O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC(O)C4)s3)cc12	O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12	LSN 3213128	['LSN 3213128', '1941211-99-9', 'CHEMBL4063104', 'N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide', 'N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide', 'SCHEMBL17801537', 'BDBM50243415', 'AKOS040733626', 'LSN 3213128?', 'MS-27047', 'HY-107981', 'CS-0031099', 'G16833', '8US', 'LSN 3213128', 'LSN 3213128', '1941211-99-9']	409.056626	1.70274	positive	mcebio	pluskal_mce_1D2_M13_id
HSHNITRMYYLLCV-UHFFFAOYSA-N	HSHNITRMYYLLCV	Cc1cc(=O)oc2c1ccc(O)c2	Cc1cc(=O)oc2c1ccc(O)c2	4-methylumbelliferone	['4-methylumbelliferone', '90-33-5', 'Hymecromone', '7-HYDROXY-4-METHYLCOUMARIN', '7-Hydroxy-4-methyl-2H-chromen-2-one', 'Imecromone', 'beta-Methylumbelliferone', 'Cantabiline', 'Cholestil', 'Mendiaxon', '4-Methyl-7-hydroxycoumarin', 'Bilcolic', 'Bilicante', 'Cantabilin', '4-MU', 'Coumarin 4', 'Cholonerton', 'Hymecromon', 'Crodimon', 'Eurogale', 'Medilla', 'Cumarote-C', '2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-', '4-Methylumbelliferon', 'Omega 127', 'Pilot 447', 'Himecromona', 'Hymecromonum', '7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran', '7-hydroxy-4-methylchromen-2-one', 'LM 94', 'NSC 9408', 'NSC 19026', '7-Hydroxy-4-methyl-2H-1-benzopyran-2-one', 'Coumarin, 7-hydroxy-4-methyl-', 'LM-94', '7-hydroxy-4-methyl-chromen-2-one', '79566-13-5', 'MFCD00006866', '7-hydroxy-4-methyl-coumarin', '2H-1-Benzopyran, 7-hydroxy-4-methyl-2-oxo-', '2H-1-Benzopyren-2-one, 7-hydroxy-4-methyl-', '7-Hydroxy-4-methyl-2-oxo-3-chromene', '4-Methylumbelliferone (4-MU)', 'NSC9408', 'NSC-9408', 'NSC19026', 'NSC-19026', '.beta.-Methylumbelliferone', '2-Hydroxy-4-methyl-7H-chromen-7-one', '7-hydroxy-4-methyl coumarin', '4-Methyl-7-hydroxy-coumarin', 'CHEMBL12208', 'Resocyanine', 'DTXSID8025670', 'CHEBI:17224', '3T5NG4Q468', 'CAS-90-33-5', 'NCGC00016345-01', 'Imecromone [DCIT]', 'DTXCID805670', 'METHYLUMBELLIFERONE, BETA', 'WLN: T66 BOVJ E1 IQ', 'Cholspasmin', 'Hymechrome', 'Hymecromonum [INN-Latin]', 'Himecromona [INN-Spanish]', 'SMR000471886', '4-Methylumbelliferon [Czech]', '4 Methylumbelliferone', 'CCRIS 5926', '1569304-40-0', 'EINECS 201-986-7', 'BRN 0142217', 'Himecol', 'UNII-3T5NG4Q468', 'AI3-08085', 'Biliton H', '2H-1-Benzopyran-2-one,7-hydroxy-4-methyl-', 'Hymecromohe,(S)', 'Cantabiline (TN)', '4MU', 'Hymecromone [USAN:INN:BAN:JAN]', 'ZZ1', 'A-Methylumbelliferone', '4-methyl umbelliferone', '4-Methyl-umbelliferone', 'Coumarin derivative, 3b', 'HYMECROMONE [MI]', 'Maybridge1_002078', 'Prestwick0_000901', 'Prestwick1_000901', 'Prestwick2_000901', 'Prestwick3_000901', 'HYMECROMONE [INN]', 'HYMECROMONE [JAN]', 'Umbelliferone, 4-methyl-', 'HYMECROMONE [USAN]', '7H-1-Benzopyran-7-one, 2-hydroxy-4-methyl-', 'Methylumbelliferone, .beta.', '4-methyl-7-hydroxy-cumarin', '7-hydroxy-4-methyl-coumari', 'HYMECROMONE [MART.]', 'SCHEMBL24150', 'BSPBio_000742', 'HYMECROMONE [WHO-DD]', '5-18-01-00439 (Beilstein Handbook Reference)', '7-hydroxy-4-methyl coumarine', 'MLS001074671', 'MLS004491718', '4-Methyl-7-hydroxyl Coumarin', 'SPBio_002941', 'BPBio1_000818', 'MEGxp0_001898', '7-hydroxy-4-methyl-2-coumarin', '4-Methylumbelliferone, >=98%', 'ACon1_002401', 'cid_5280567', 'HMS547G10', 'Hymecromone (JP17/USAN/INN)', 'HMS1570F04', 'HMS2097F04', 'HMS2267L19', 'HMS3264E04', 'HMS3655L16', 'HMS3714F04', 'HYMECROMONE [EP MONOGRAPH]', 'Pharmakon1600-01506174', 'BCP06770', 'HY-N0187', 'Tox21_110385', 'Tox21_300915', 'BDBM50022178', 'CCG-47894', 'NSC760397', 's2256', '7-Hydroxy-4-methyl-2H-2-chromenone', 'AKOS000119370', 'Tox21_110385_1', 'AM85958', 'CS-7560', 'DB07118', 'NSC-760397', 'NCGC00016345-02', 'NCGC00016345-03', 'NCGC00016345-04', 'NCGC00016345-05', 'NCGC00016345-08', 'NCGC00016345-09', 'NCGC00169880-01', 'NCGC00169880-02', 'NCGC00257522-01', '7-Hydroxy-4-methyl-2H-chromen-2-one #', 'AC-22306', 'AS-13247', 'NCI60_042099', 'SY017941', '4-HYDROXYNAPHTHALEN-1-YLMETHYLAMINE', 'AB00443536', 'M0453', 'NS00010646', 'SW197287-3', 'EN300-16753', 'C03081', 'D00170', 'D70647', 'M-5410', '7-Hydroxy-4-methylcoumarin|4-Methylumbelliferone', 'AB00443536_08', 'A843515', 'Q904431', 'SR-01000637483', 'SR-01000637483-1', 'SR-01000637483-3', 'BRD-K46424862-001-02-6', 'BRD-K46424862-001-04-2', 'Z56763041', 'F0849-0318', 'F1918-0038', '7-Hydroxy-4-methlcoumarin', '4-Methylumbelliferone - 4-MU', '7-Hydroxy-4-methyl-2-chromenone', 'BBL000531', 'STK364326', 'DB-029370', '2-Hydroxy-4-methyl-7H-1-benzopyran-7-one', 'FT-0602257', 'FT-0658701', 'FT-0660634', 'Hymecromone; 4-MU', '4-methylumbelliferone', '4-Methylumbelliferone', '90-33-5']	176.047344	1.76137	negative	mcebio	pluskal_mce_1D2_M13_id
UJNWGFBJUHIJKK-UHFFFAOYSA-N	UJNWGFBJUHIJKK	Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1	Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1	Centhaquine	['Centhaquine', 'Centhaquin', '57961-90-7', 'Compound-7173', 'Centhaquine [USAN]', 'PMZ-2010', 'Centhaquine;PMZ-2010', 'QD4VI0J9T5', '2-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]quinoline', 'PMZ2010', '2-(2-(4-(m-tolyl)piperazin-1-yl)ethyl)quinoline', 'Centhaquin (Centhaquine,PMZ-2010)', '2-(2-(4-(3-Methylphenyl)-1-piperazinyl)ethyl)quinoline', '2-{2-[4-(3-methylphenyl)piperazin-1-yl]ethyl}quinoline', 'Quinoline, 2-(2-(4-(3-methylphenyl)-1-piperazinyl)ethyl)-', 'Compound 7173', 'BRN 0563681', '2-(2-(4-(3-METHYLPHENYL)PIPERAZIN-1-YL)ETHYL)QUINOLINE', '2-[2-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]ETHYL]QUINOLINE', '1-(beta(2-Quinolyl)ethyl)-4-m-tolylpiperazine', 'Centhaquine [WHO-DD]', 'CENTHAQUINE [INN]', 'UNII-QD4VI0J9T5', 'CHEMBL4594437', 'SCHEMBL10029638', 'DTXSID40206680', 'BCP31600', 'WHO 11138', 'AKOS040759319', 'SB18795', 'AC-35784', 'MS-24992', 'HY-106690', 'CS-0026357', '1-(bis(2-quinolyl)ethyl)-4-m-tolylpiperazine', 'G13023', '2-(2-(4-m-Tolylpiperazin-1-yl)ethyl)quinoline', 'PMZ-2010; PMZ2010; PMZ 2010; Compound 7173', 'Centhaquine; PMZ-2010', 'Centhaquine', 'Centhaquin', '57961-90-7']	331.204848	2.9894700000000016	positive	mcebio	pluskal_mce_1D2_M13_id
GAGWJHPBXLXJQN-UORFTKCHSA-N	GAGWJHPBXLXJQN	CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F	CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F	CAPECITABINE	"['CAPECITABINE', '154361-50-9', 'Xeloda', 'Capiibine', 'Capecitibine', 'Captabin', 'Capecytabine', ""5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine"", 'Caxeta', 'Xabine', 'Capecitabine Sun', 'Capecitabine Teva', 'Capecitabine Medac', 'Capecitabine Accord', 'capecitabina', 'capecitabinum', 'Capecitabin', 'Ecansya', 'Ro 09-1978/000', 'Ro 09-1978', 'Pentyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate', ""N(4)-Pentyloxycarbonyl-5'-deoxy-5-fluorocytidine"", 'UNII-6804DJ8Z9U', 'Pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate', ""5'-Deoxy-5-fluoro-N-((pentyloxy)carbonyl)cytidine"", 'DTXSID3046451', 'CHEBI:31348', 'HSDB 7656', 'Ro-091978000', ""Cytidine, 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-"", '6804DJ8Z9U', 'NSC-759853', '(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester', 'Carbamic acid, (1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-, pentyl ester', 'pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate', 'DTXCID1026451', 'RO-09-1978000', 'XELIRI COMPONENT CAPECITIBINE', 'Capecitabine [USAN:USP:INN:BAN]', 'NSC 759853', 'Capecitabine [USAN]', 'Ro-09-1978-000', 'Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate', 'CAPECITABINE (MART.)', 'CAPECITABINE [MART.]', 'pentyl 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-ylcarbamate', 'CAPECITABINE (USP-RS)', 'CAPECITABINE [USP-RS]', ""Cytidine, 5'-deoxy-5-fluoro-N-((pentyloxy)carbonyl)-"", 'CAPECITABINE (EP MONOGRAPH)', 'CAPECITABINE (USP IMPURITY)', 'CAPECITABINE [EP MONOGRAPH]', 'CAPECITABINE [USP IMPURITY]', 'Capecitabine (USAN:USP:INN:BAN)', 'CAPECITABINE (USP MONOGRAPH)', 'CAPECITABINE [USP MONOGRAPH]', 'Capecitabine (Xeloda)', 'SMR002530052', 'Xeloda (TN)', 'CAS-154361-50-9', 'R340', 'NSC712807', 'NCGC00164569-01', 'Pentyl (1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate', 'Capecitabine 150mg', 'Capecitabine 500mg', 'RG-340', 'Capecitabine- Bio-X', 'Ro-09-1978', 'CAPECITABINE [MI]', 'R-340', 'CAPECITABINE [INN]', 'CAPECITABINE [JAN]', 'CAPECITABINE [HSDB]', 'Xelox component capecitabine', 'SCHEMBL8153', 'CAPECITABINE [VANDF]', 'CHEMBL1773', 'MLS003915642', 'MLS004774137', 'pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate', 'CAPECITABINE [WHO-DD]', 'Capecitabine (JAN/USP/INN)', 'Capecitabine Tablets, 150 mg', 'Capecitabine Tablets, 500 mg', 'GTPL6799', 'CAPECITABINE [EMA EPAR]', 'Capecitabine, analytical standard', 'Capecitabine, >=98% (HPLC)', 'EX-A835', 'L01BC06', 'BCPP000300', 'CAPECITABINE [ORANGE BOOK]', 'HY-B0016', 'Tox21_112198', 's1156', 'AKOS015920130', 'Tox21_112198_1', 'AM84502', 'BCP9000483', 'BS-1000', 'CCG-264841', 'CS-0768', 'DB01101', 'NCGC00164569-02', 'NCGC00164569-05', 'NCGC00164569-11', 'BC164277', 'BP-58647', '3-(2-HYDROXYETHYL)THIAZOLIUMBROMIDE', 'NS00000464', 'D01223', ""n4-pentyloxycarbonyl-5'-deoxy-5-fluorocytidine"", 'AB01274776-01', 'AB01274776-02', 'AB01274776_04', ""5'-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine"", 'Q420207', 'SR-01000931255', ""5'-Deoxy-5-fluoro-N-((pentyloxy)carbonyl)-cytidine"", 'J-700154', 'Q-200788', 'SR-01000931255-3', 'BRD-K61192372-001-08-9', 'Z1501480421', 'Capecitabine, European Pharmacopoeia (EP) Reference Standard', 'Capecitabine, United States Pharmacopeia (USP) Reference Standard', 'Capecitabine, Pharmaceutical Secondary Standard; Certified Reference Material', 'CARBAMIC ACID, (1-(5-DEOXY-.BETA.-D-RIBOFURANOSYL)-5-FLUORO-1,2-DIHYDRO-2-OXO-4-PYRIMIDINYL)-, PENTYL ESTER', 'PENTYL 1-(5-DEOXY-.BETA.-D-RIBOFURANOSYL)-5-FLUORO-1,2-DIHYDRO-2-OXO-4-PYRIMIDINECARBAMATE', 'C15H22FN3O6', 'Cpecitabine', 'MFCD00930626', 'RO-9-1978', '5-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine', '5-Deoxy-5-fluoro-N4-[(pentyloxy)carbonyl]cytidine', 'CAPECITABINE', 'Capecitabine', '154361-50-9']"	359.149264	1.2794799999999995	both	mcebio	pluskal_mce_1D2_M13_id
CJPLEFFCVDQQFZ-UHFFFAOYSA-N	CJPLEFFCVDQQFZ	CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1	CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1	loviride	['loviride', '147362-57-0', 'R 89439', 'R-89439', 'CHEMBL37624', '3S1R1LZ09H', '2-((2-acetyl-5-methylphenyl)amino)-2-(2,6-dichlorophenyl)acetamide', '141030-40-2', '2-(2-acetyl-5-methylanilino)-2-(2,6-dichlorophenyl)acetamide', '(+/-)-2-(6-ACETYL-M-TOLUIDINO)-2-(2,6-DICHLOROPHENYL)ACETAMIDE', 'UNII-3S1R1LZ09H', 'Loviride [USAN:INN:BAN]', 'Loveride', '.alpha.-APA', 'starbld0009613', 'LOVIRIDE [USAN]', 'Loviride (USAN/INN)', 'LOVIRIDE [INN]', 'LOVIRIDE [MART.]', 'LOVIRIDE [WHO-DD]', 'SCHEMBL247781', 'DTXSID60869958', '(+-)-2-(6-Acetyl-m-toluidino)-2-(2,6-dichlorophenyl)acetamide', 'BDBM50030539', 'AKOS040741969', 'Benzeneacetamide, alpha-((2-acetyl-5-methylphenyl)amino)-2,6-dichloro-', 'Benzeneacetamide, alpha-((2-acetyl-5-methylphenyl)amino)-2,6-dichloro-, (+-)-', 'HY-15355', 'MS-25423', 'CS-0005982', 'D04786', 'R89439', 'Q6692646', '2-(2-acetyl-5-methyl-anilino)-2-(2,6-dichlorophenyl)acetamide', '(+/-)-2,6-Dichloro-.alpha.-[(2-acetyl-5-methylphenyl)amino]benzamide', '2-(2-Acetyl-5-methyl-phenylamino)-2-(2,6-dichloro-phenyl)-acetamide', 'BENZENEACETAMIDE, .ALPHA.-((2-ACETYL-5-METHYLPHENYL)AMINO)-2,6-DICHLORO-, (+/-)-', 'alpha-APA', 'loviride', 'Loviride', '147362-57-0']	350.058883	3.598180000000002	positive	mcebio	pluskal_mce_1D2_M13_id
ARIOBGGRZJITQX-UHFFFAOYSA-N	ARIOBGGRZJITQX	Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F	Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F	Cdk1/2 Inhibitor III	['Cdk1/2 Inhibitor III', '443798-55-8', '443798-47-8', 'Cdk1/2InhibitorIII', 'K00546', 'K-00546', 'LFR1253W75', 'UNII-LFR1253W75', '5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide', '5-Amino-3-((4-(aminosulfonyl)phenyl)amino)-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carbothioamide', '1H-1,2,4-Triazole-1-carbothioamide, 5-amino-3-((4-(aminosulfonyl)phenyl)amino)-N-(2,6-difluorophenyl)-', '5-Amino-3-((4(aminosulfonyl)phenyl)amino)-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carbothioamide', '5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE', '5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide', 'CDK 1/2 INHIBITOR', '2wu6', 'Cdk1/2 Inhibitor III?', 'BDBM6878', 'CHEMBL261720', 'GTPL5946', 'SCHEMBL1394721', 'DTXSID60416209', 'HMS3229C16', 'CCG-206824', 'DB07664', 'MS-27488', 'HY-103647', 'CS-0028811', 'NS00070545', 'G13554', 'Cdk1/2 Inhibitor III - CAS 443798-55-8', 'Q27075813', 'Cdk1/2 Inhibitor III', 'K00546', '443798-47-8']	425.054021	0.1441500000000005	both	mcebio	pluskal_mce_1D2_M13_id
AFHJQYHRLPMKHU-WEZNYRQKSA-N	AFHJQYHRLPMKHU	O=C1c2c(cccc2O)C(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	O=C1c2c(cccc2O)[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1c(O)cc(CO)c2	Aloin B	['Aloin B', '28371-16-6', 'aloin', 'Isobarbaloin', 'Barbaloin', 'UNII-69VIB0J2WK', '69VIB0J2WK', 'BARBALOIN B', 'CHEMBL3617994', 'CHEBI:74131', 'DTXSID70904581', '8015-61-0', '9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (R)-', '(R)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-one', 'Aloin-B;Isobarbaloin', '10R-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone', '(1S)-1,5-anhydro-1-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol', 'Aloin, from Curacao aloe, ~50%', '|A-Barbaloin', 'NCGC00183867-01', '(1S)-1,5-anhydro-1-((9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl)-D-glucitol', 'Aloin B; Isobarbaloin', 'ALOIN B [MI]', 'SCHEMBL181616', 'Aloin BIsobarbaloin; Barbaloin', '9(10H)-Anthracenone, 10-.beta.-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-', 'DTXCID901333710', 'HY-N0886', 'BDBM50120492', 'AKOS026749813', 'CS-3708', 'GS-6457', 'NCGC00389730-01', '(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one', 'AC-34434', '1ST164389', 'NS00002298', 'C17778', 'H12077', 'A901212', 'A916079', 'W-202188', 'Q27144440', '(10R)-10-beta-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE', '1,8-Dihydroxy-10-(ss-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracenone', '10-ss-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone', '9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-,(10R)-', '(10R)-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-10-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-9,10-DIHYDROANTHRACEN-9-ONE', '(10R)-10-.BETA.-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE', '9(10H)-ANTHRACENONE, 10-.BETA.-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-, (10R)-', '9(10H)-ANTHRACENONE, 10-beta-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-, (10R)-', 'Aloin A', 'MFCD00869345', 'FT-0655437', 'Aloin-B; Isobarbaloin', 'Aloin B', 'Aloin B', '28371-16-6']	418.126382	-2.08957	missing	mcebio	pluskal_mce_1D2_M13_id
ZRBFCAALKKNCJG-SJYBZOGZSA-N	ZRBFCAALKKNCJG	CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Gypenoside XVII	['Gypenoside XVII', '80321-69-3', 'GYPENOSIDE-XVII', 'Gynosaponin S', 'CHEBI:77155', 'Ginsenoside XVII', 'Gypenoside XVIIGynosaponin S', 'CHEMBL504441', 'SCHEMBL26873117', 'HMS3887K09', 'HY-N0553', 'MFCD10566703', 's9207', 'AKOS027251125', 'CCG-270587', 'CS-4163', '1ST40334', 'AC-34605', 'MS-31771', 'C20736', 'Q27146716', '(2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5AR,7S,9AR,9BR,11R,11AR)-11-HYDROXY-3A,3B,6,6,9A-PENTAMETHYL-1-[(2S)-6-METHYL-2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}HEPT-5-EN-2-YL]-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-7-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', '(3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside', 'DTXSID001317018', 'GP-17', 'Gypenoside XVII', 'Gypenoside XVII', '80321-69-3']	946.550116	-0.0267999999999928	both	mcebio	pluskal_mce_1D2_M13_id
ZDASUJMDVPTNTF-UHFFFAOYSA-N	ZDASUJMDVPTNTF	Oc1c(Br)cc(Br)c2cccnc12	Oc1c(Br)cc(Br)c2cccnc12	broxyquinoline	['broxyquinoline', '5,7-Dibromoquinolin-8-ol', '521-74-4', '5,7-Dibromo-8-hydroxyquinoline', '5,7-Dibromo-8-quinolinol', 'Dibromoxin', 'Broxyquinolin', 'Dibromoxine', 'Dibromoxyquinoline', 'Broxiquinoline', 'Dibromoquin', 'Fenilor', 'Broxykinolin', 'Dibromoksin', 'Paramiba', 'Brodiar', 'Colepur', 'Colipar', '5,7-Dibromooxine', 'Paramibe', 'Broxichinolinum', '8-QUINOLINOL, 5,7-DIBROMO-', 'Dibromohydroxyquinoline', 'Bromoxine', 'Starogyn', 'NSC 1810', 'NSC-1810', 'MFCD00006785', 'MLS002207288', 'UK4C618C8T', 'DTXSID9045849', 'NSC1810', 'Broxyquinoline (INN)', 'NCGC00094815-01', 'Brossichinolina', 'Broxyquinolinum', 'SMR000054336', 'Broxyquinoline 100 microg/mL in Acetonitrile', 'BROXYQUINOLINE [INN]', 'DTXCID7025849', 'Broxiquinolina', 'Brossichinolina [DCIT]', 'Broxyquinoline [INN:DCF]', 'Broxyquinolinum [INN-Latin]', 'CAS-521-74-4', 'Broxiquinolina [INN-Spanish]', 'UCB 5055', 'EINECS 208-317-8', 'BRN 0153624', 'UNII-UK4C618C8T', 'Intensopan', 'AI3-19529', 'Starogyn (TN)', '5,7-Dibromo-oxine', 'Spectrum_000760', 'Spectrum2_000944', 'Spectrum3_000575', 'Spectrum4_000387', 'Spectrum5_001463', '8-Quinolinol,7-dibromo-', 'Probes1_000369', 'Probes2_000040', 'BROXYQUINOLINE [MI]', 'cid_2453', 'NCIOpen2_009022', '5,7-dibromo-quinolin-8-ol', 'Oprea1_209922', 'BSPBio_001990', 'KBioGR_000913', 'KBioSS_001240', '5-21-03-00290 (Beilstein Handbook Reference)', 'DivK1c_000776', 'SCHEMBL115293', 'SPECTRUM1500623', 'SPBio_000908', 'BROXYQUINOLINE [MART.]', 'CHEMBL223448', 'BROXYQUINOLINE [WHO-DD]', 'BDBM76301', 'HMS502G18', 'KBio1_000776', 'KBio2_001240', 'KBio2_003808', 'KBio2_006376', 'KBio3_001490', '5,7-bis(bromanyl)quinolin-8-ol', 'CHEBI:109543', 'NINDS_000776', 'HMS1921K19', 'HMS3652L09', 'Pharmakon1600-01500623', 'AMY18082', 'HY-B1212', 'Tox21_111338', 'AC7858', 'CCG-40333', 'NSC757389', 's4195', 'AKOS000119895', 'AKOS005489208', 'Tox21_111338_1', 'AC-4821', 'CS-4839', 'DB13536', 'NSC-757389', '5,7-Dibromo-8-hydroxyquinoline, 98%', 'IDI1_000776', 'NCGC00094815-02', 'NCGC00094815-03', 'NCGC00094815-05', 'AS-58136', 'SY036132', 'SBI-0051561.P002', 'A7662', 'D0208', 'NS00001604', 'SW219614-1', 'EN300-21309', 'D07109', 'AB00052129-04', 'AB00052129_07', 'AB00052129_08', 'AG-690/03055006', 'SR-01000872768', 'Q4976946', 'SR-01000872768-1', 'W-105847', 'Z104495270', '5,7-dibromoquinolinium-8-olate', 'STK252144', 'STK563617', 'FT-0619840', 'Dibromohydroxyquinoline; 5,7-Dibromo-8-hydroxyquinoline', 'broxyquinoline', 'Broxyquinoline', '521-74-4']	300.873788	2.5745700000000014	positive	mcebio	pluskal_mce_1D2_M13_id
BHQCQFFYRZLCQQ-PGHAKIONSA-N	BHQCQFFYRZLCQQ	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	Allocholic acid	['Allocholic acid', '2464-18-8', '5alpha-cholic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5alpha,7alpha,12alpha)-', '3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid', '(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid', '5a-cholic acid', '5a-Allocholate', '5a-Cholate', '5a-Allocholic acid', '5alpha-Allocholic acid', 'SCHEMBL288659', 'CHEBI:81308', 'DTXSID60859117', 'CAA87663', 'LMST04010092', 'MFCD28359001', 'AKOS032949627', '3a,7a,12a-trihydroxy-5a-cholanoic acid', 'AC-33240', 'MS-27027', '3a,7a,12a-trihydroxy-5a-cholan-24-oate', 'HY-125934', 'CS-0103175', 'NS00120395', '3a,7a,12a-trihydroxy-(5a)-cholan-24-oate', '3a,7a,12a-trihydroxy-5a-cholan-24-oic acid', 'C17737', 'G14430', '3a,7a,12a-trihydroxy-(5a)-cholan-24-oic acid', 'Q27155245', '3-alpha,7-alpha,12-alpha-Trihydroxy-5-alpha-cholanoic Acid', '3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oate', '(3alpha,5alpha,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid', '3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oic acid', 'Allocholic acid', 'Allocholic acid', '2464-18-8']	408.287574	3.4487000000000023	negative	mcebio	pluskal_mce_1D2_M13_id
DHMLNZRDVQLQBB-UHFFFAOYSA-N	DHMLNZRDVQLQBB	COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1	COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1	p-MPPI	"['p-MPPI', '155204-23-2', '4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide', ""4-(2'-methoxyphenyl)-1-(2'-(N-(2''-pyridinyl)-4-iodobenzamido)ethyl)piperazine"", 'CHEMBL29027', '4-iodo-N-[2-[4-(methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-benzamide hydrochloride', '4-Mppi', '4-Iodo-N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-pyridyl)benzamide', '4-Iodo-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-N-(pyridin-2-yl)benzamide', '4-Iodo-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-N-pyridin-2-yl-benzamide', '4-IODO-N-(2-[4-(2-METHOXY-PHENYL)-PIPERAZIN-1-YL]-ETHYL)-N-PYRIDIN-2-YL-BENZAMIDE', 'NCGC00015638-01', 'Lopac-M-204', 'GTPL68', '4-Iodo-N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide', 'Lopac0_000874', 'SCHEMBL2640211', 'DTXSID70165857', 'BDBM50035508', 'MFCD10565910', 'CCG-204956', 'SDCCGSBI-0050849.P002', 'Benzamide, 4-iodo-N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinyl-', 'NCGC00015638-02', 'SY288488', 'E86171', 'L001337', 'Q27078091', '4-iodo-n-[2-[4-(methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-benzamide', 'FT-0762538', '220643-77-6', 'p-MPPI (hydrochloride)', 'p-MPPI monohydrochloride', 'p-MPPI hydrochloride', 'P-Mppi HCl', '4-Iodo-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-N-(pyridin-2-yl)benzamide hydrochloride', '4-Iodo-N-[2-[4-(methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-pyridinyl)benzamide monohydrochloride', '4-Iodo-N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-benzamide monohydrochloride', 'p-Mppihydrochloride', 'EU-0100874', 'MLS002153331', 'SCHEMBL7041045', 'CHEMBL1256777', 'DTXSID10474697', 'EX-A4124', 'LP00724', '4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide,hydrochloride', '4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;hydrochloride', 'BS-52228', 'SMR001230744', 'HY-120738', 'CS-0078959', 'FT-0729574', 'M-204', 'E77221', 'A934995', 'SR-01000075562', 'J-014462', 'SR-01000075562-1', '4-Iodo-N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-benzamide', '4-Iodo-N-[2-4-(methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-benzamide hydrochloride', 'p-MPPI', 'p-MPPI (hydrochloride)', '220643-77-6']"	542.117874	2.885460000000002	positive	mcebio	pluskal_mce_1D2_M14_id
KOZAEBHIXYBHKA-FCXQYMQBSA-N	KOZAEBHIXYBHKA	COc1cc(OC)cc(C=Cc2ccc(NC(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)c1	COc1cc(OC)cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)c1	STAT3-IN-1	['STAT3-IN-1', '2059952-75-7', '(E)-N-(4-((E)-3,5-Dimethoxystyryl)phenyl)-3-(3,4,5-trimethoxyphenyl)acrylamide', '(E)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide', 'CHEMBL3883561', 'AKOS040739165', 'BS-48882', 'HY-100753', 'CS-0020241', 'S0818', 'E74893', 'N-(4-(3,5-Dimethoxystyryl)phenyl)-3-(3,4,5-trimethoxyphenyl)acrylamide', 'STAT3-IN-1', 'STAT3-IN-1', '2059952-75-7']	475.199488	2.695110000000001	both	mcebio	pluskal_mce_1D2_M14_id
BKIACVAZUKISOR-MKMNVTDBSA-N	BKIACVAZUKISOR	CC(C)=CC(O)CC(C)=CCOc1c2ccc(=O)oc2cc2c1cco2	CC(C)=CC(O)C/C(C)=C/COc1c2ccc(=O)oc2cc2c1cco2	Notopterol	['Notopterol', '88206-46-6', '(E)-4-((5-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one', 'CHEMBL258939', 'CHEBI:81136', '7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-', '4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one', 'DTXSID101318526', 'HY-N0564', 'BDBM50375219', 'MFCD23701669', 's9203', 'AKOS016010745', 'CCG-268084', '(E)-4-[(5-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one', 'AC-34568', 'AS-56212', 'CS-0009104', 'C17499', 'A862285', 'Q27155093', 'Notopterol', 'Notopterol', '88206-46-6']	354.146724	4.162140000000004	positive	mcebio	pluskal_mce_1D2_M14_id
BKUIZWILNWHFHD-UHFFFAOYSA-N	BKUIZWILNWHFHD	N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1	N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1	CDPPB	['CDPPB', '781652-57-1', '3-Cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide', '3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide', 'Y4F3R8YW3G', 'CHEMBL190270', 'mGluR5 Ligand, CDPPB', 'YKU', 'CDPPB?', 'UNII-Y4F3R8YW3G', 'GTPL1422', 'SCHEMBL1823352', 'C23H16N4O', 'DTXSID80459996', 'EX-A4569', 'BDBM50156071', 'HB0175', 'AKOS024457497', 'NCGC00370800-01', 'AS-77411', 'HY-14569', 'DB-075421', 'A9858', 'CS-0003450', '3-Cyano-N-(2,5-diphenyl-2H-pyrazol-3-yl)-', '3-cyano-n-(1,3-diphenyl-1h-pyrazol-yl)benzamide', '3-cyano-N-[2,5-di(phenyl)pyrazol-3-yl]benzamide', 'mGluR5 Ligand, CDPPB - CAS 781652-57-1', '3-Cyano-N-1,3-diphenyl-1H-pyrazol-5-yl)benzamide', 'Q5009995', '3-Cyano-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide', 'Benzamide, 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)-', 'FT-0763465', 'CDPPB', 'CDPPB', '781652-57-1']	364.132411	3.603220000000002	both	mcebio	pluskal_mce_1D2_M14_id
WVLWGBZNXIVAKC-UHFFFAOYSA-N	WVLWGBZNXIVAKC	CCC(=O)NC1CCC(N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4cc(C)c(N5CCN(C)CC5)cc4)nc32)CC1	CCC(=O)NC1CCC(N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4cc(C)c(N5CCN(C)CC5)cc4)nc32)CC1	JND3229	['JND3229', '2260886-64-2', 'N-(trans-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide', 'CHEMBL4294743', 'CHEMBL5190294', '2454246-62-7', 'N-(4-(3-(2-chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide', 'N-(cis-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide', 'N-[4-[3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]propanamide', 'BCP31299', 'starbld0046862', 'C33H41ClN8O2', 'CHEMBL5209857', 'GTPL12986', 'EX-A3320', 'JND-3229', 'BDBM50468192', 'BDBM50599326', 'MFCD32644591', 's6881', 'AKOS037648981', 'JND-3229; JND 3229', 'AC-35662', 'BS-16175', 'HY-119944', 'CS-0078820', 'C92241', 'D70093', 'N-((1R,4R)-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide', 'N-{4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-4H-[1,3]diazino[4,5-d]pyrimidin-1-yl]cyclohexyl}propanamide', 'JND3229', 'JND3229', '2260886-64-2']	616.3041	3.705350000000002	positive	mcebio	pluskal_mce_1D2_M14_id
BPTRKVHQQGFTPI-UHFFFAOYSA-O	BPTRKVHQQGFTPI	COc1c(O)ccc(C(=O)NCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	COc1c(O)ccc(C(=O)NCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	SCHEMBL16519381	['SCHEMBL16519381', '1254044-41-1', 'Mito-apocynin (C2)', '(2-(4-Hydroxy-3-methoxybenzamido)ethyl)triphenylphosphonium bromide', '2-[(4-hydroxy-3-methoxybenzoyl)amino]ethyl-triphenylphosphanium;bromide', 'HY-135868', 'CS-0115703', 'SCHEMBL16519381', 'Mito-apocynin (C2)', '1254044-41-1']	456.172307	3.145170000000002	positive	mcebio	pluskal_mce_1D2_M14_id
UYYZTTPXKIYERF-UHFFFAOYSA-N	UYYZTTPXKIYERF	NCCCNc1ccc(Nc2nccc(Nc3n[nH]c(C4CC4)c3)n2)cc1	NCCCNc1ccc(Nc2nccc(Nc3n[nH]c(C4CC4)c3)n2)cc1	1430089-64-7	['1430089-64-7', '2,4-Pyrimidinediamine with linker', 'UNC0064-12', 'VEGFR-2-IN-5', '2-N-[4-(3-aminopropylamino)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine', 'N2-{4-[(3-aminopropyl)amino]phenyl}-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine', 'N2-(4-((3-Aminopropyl)amino)phenyl)-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine', 'SCHEMBL15986891', '2,4-Pyrimidinediamine-with-linker', 'BCP14894', 'EX-A7317', 'MFCD28385887', 'AKOS027339701', 'CS-3881', 'UNC0006412', 'NCGC00485903-01', 'AS-78030', 'HY-18625', '2,4-Pyrimidinediaminewith linker', '2, 4-Pyrimidinediamine with linker', 'VEGFR-2-IN-5 (hydrochloride)', 'VEGFR-2-IN-5 hydrochloride', 'HY-18625A', 'MS-26825', 'CS-0114204', 'UNC0064-12 hydrochloride (1430089-64-7(free base))', '1430089-64-7', 'VEGFR-2-IN-5 (hydrochloride)', None]	364.212393	1.3672399999999996	missing	mcebio	pluskal_mce_1D2_M14_id
RMNPQEWLGQURNX-PXIJUOARSA-N	RMNPQEWLGQURNX	COc1ccc(C23Oc4c(c(OC)cc(OC)c4)C2(O)C(O)C(C(N)=O)C3c2ccccc2)cc1	COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1	Didesmethylrocaglamide	['Didesmethylrocaglamide', '177262-30-5', '(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide', 'RocB', 'NSC705956', 'Didesmethylrocaglamide?', 'CHEMBL583207', 'HY-19356A', 'NSC825721', 'AKOS040755444', 'DB15496', 'NSC-705956', 'NSC-825721', 'MS-28858', 'NCI60_037765', 'CS-0129457', 'G17371', '1H-Cyclopenta[b]benzofuran-2-carboxamide,3,3a,8b-tetra~ hydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3- phenyl-, [1R-(1.alpha.,2.alpha.,3.beta.,3a.beta.,8b.beta.)]-', '(1R)-2,3,3a,8b-Tetrahydro-1alpha,8bbeta-dihydroxy-6,8-dimethoxy-3abeta-(4-methoxyphenyl)-3beta-phenyl-1H-cyclopenta[b]benzofuran-2alpha-carboxamide', 'Didesmethylrocaglamide', 'Didesmethylrocaglamide', '177262-30-5']	477.178752	0.4339299999999999	both	mcebio	pluskal_mce_1D2_M14_id
AVAACINZEOAHHE-VFZPANTDSA-N	AVAACINZEOAHHE	CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(CNS(N)(=O)=O)C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	Doripenem	['Doripenem', '148016-81-3', 'Doribax', 'S-4661', 'Finibax', 'UNII-BHV525JOBH', 'BHV525JOBH', 'DTXSID2046678', '(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'DTXCID0026678', 'S 4661', '(4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-(((aminosulfonyl)amino)methyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, (4R,5S,6S)-', 'NCGC00167510-01', 'DORIPENEM (MART.)', 'DORIPENEM [MART.]', '(+)-(4R,5S,6S)-6-((1R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)-3-pyrrolidinyl)thio)-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid', 'Doripenem [INN]', '(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-(((aminosulfonyl)amino)methyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4R-(3(3S*,5S*),4alpha,5beta,6beta(R*)))-', 'CAS-148016-81-3', 'MFCD09749887', 'Doripenem (USAN/INN)', 'Doripenem [USAN:INN]', 'doripenemum', '(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'DORIPENEM [MI]', 'DORIPENEM [USAN]', 'DORIPENEM [VANDF]', 'DORIPENEM [WHO-DD]', 'SCHEMBL37471', 'DORIPENEM [EMA EPAR]', 'CHEMBL491571', 'DORIPENEM [ORANGE BOOK]', 'GTPL12183', 'J01DH04', 'AVAACINZEOAHHE-VFZPANTDSA-N', 'CHEBI:135928', 'BCPP000252', 'HY-B0187', 'Tox21_112508', 'BDBM50088382', 'MFCD02092739', 's5531', 'AKOS015918362', 'compound 1m [PMID: 8621362]', 'Tox21_112508_1', 'AM84446', 'BCP9000623', 'CCG-268891', 'CS-2075', 'DB06211', 'NCGC00167510-02', 'D5249', 'NS00005919', 'D03895', 'EN300-18166989', 'Q411552', 'SR-01000872589', 'SR-01000872589-1', '(4R,5S,6S)-3-[[(3S,5S)-5-[[(Aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid', '(4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid', '(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate', 'O6P', 'DRPM', '(4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-Methyl-7-oxo-3-((3S,5S)-5-((sulfaMoylaMino)Methyl)pyrrolidin-3-ylthio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '364622-82-2', 'Doripenem (monohydrate)', 'Doripenem hydrate', 'Doripenem monohydrate', 'Dripenem hydrate', 'Doripenem hydrate [JAN]', '4B035T6NKT', '(4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate', '(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate', '(4R,5S,6S)-6-((R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid h2o', 'UNII-4B035T6NKT', 'Dripenem', 'Doripenem hydrate;', 'Doribax (TN)', 'S 4661 monohydrate', 'Doripenem hydrate (JP17)', 'SCHEMBL195434', 'DORIPENEM HYDRATE [MI]', 'CHEMBL4303454', 'CHEBI:31518', 'HY-B0187A', 'DTXSID60957788', 'Doripenem hydrate, >=98% (HPLC)', 's1374', 'AKOS022186077', 'DORIPENEM MONOHYDRATE [WHO-DD]', 'CCG-269113', 'CS-2076', 'KS-1446', '(4R,5beta)-3-(((3S)-5beta-((sulfamoylamino)methyl)pyrrolidine-3beta-yl)thio)-4alpha-Methyl-6beta-((1R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hepta-2-ene-2-carboxylic acid hydrate', 'A51073', 'D-9050', 'D01836', 'Doripenem, Antibiotic for Culture Media Use Only', 'Q27259357', 'Z2756516871', 'Doripenem monohydrate, VETRANAL(TM), analytical standard', '(4R,5.BETA.)-3-(((3S)-5.BETA.-((SULFAMOYLAMINO)METHYL)PYRROLIDINE-3.BETA.-YL)THIO)-4.ALPHA.-METHYL-6.BETA.-((1R)-1-HYDROXYETHYL)-7-OXO-1-AZABICYCLO(3.2.0)HEPTA-2-ENE-2-CARBOXYLIC ACID HYDRATE', '(4R,5S,6S)-6-((R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid h2o', '1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, monohydrate, (4R,5S,6S)-', '6-(1-Hydroxyethyl)-4-methyl-7-oxo-3-({5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid--water (1/1)', 'Doripenem', 'Doripenem (monohydrate)', '364622-82-2']	420.113726	-1.6030999999999969	both	mcebio	pluskal_mce_1D2_M14_id
JNLNPCNGMHKCKO-UHFFFAOYSA-N	JNLNPCNGMHKCKO	O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc12	O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc12	Indirubin	"['Indirubin', '479-41-4', 'Indigo Red', 'Couroupitine B', 'Indigopurpurin', '906748-38-7', ""(Z)-[2,3'-biindolinylidene]-2',3-dione"", 'Isoindirubin', 'Isoindirubine', 'Isoindogotin', '397242-72-7', ""(E)-[2,3'-biindolinylidene]-2',3-dione"", 'Indirubin [MI]', 'NSC 105327', 'NSC-105327', '2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-', 'C.I. 73200', 'Indirubin 3E-form [MI]', '3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one', '1LXW6D3W2Z', 'V86L8P74GI', '2-(2-hydroxy-1H-indol-3-yl)indol-3-one', 'C.I. 75790', '3-(1,3-dihydro-3-oxo-2h-indol-2-ylidene)-1,3-dihydro-2h-indol-2-one', 'MFCD00956441', '(Z)-[2,3 inverted exclamation mark -Biindolinylidene]-2 inverted exclamation mark ,3-dione', ""[2,3'-Biindolinylidene]-2',3-dione"", '(3Z)-3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one', '2H-Indol-2-one,3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-', '(3E)-3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one', '2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-, (3E)-', 'SMR000466311', 'BRN 0088279', 'UNII-V86L8P74GI', 'Indirubin,(S)', 'Indirubin- Bio-X', 'INDARUBICIN', ""(delta2,3'-Biindoline)-2',3-dione"", 'CPD000466311', 'Indirubin derivative, 1', 'BiomolKI_000069', 'EM-A05-INDIRUBIN', '[.DELTA.2,3-dione', 'BiomolKI2_000073', 'UNII-1LXW6D3W2Z', 'INDIRUBIN [WHO-DD]', '(3Z)-3-(3-oxoindolin-2-ylidene)indolin-2-one', ""(delta(sup 2,3')-BIINDOLINE)-2',3-DIONE"", 'SCHEMBL27678', 'BMK1-G9', 'BSPBio_001110', 'KBioGR_000450', 'KBioSS_000450', '5-24-08-00507 (Beilstein Handbook Reference)', 'MLS000759416', 'MLS001424211', 'MLS002473308', 'MLS006010732', 'CHEMBL35349', 'BDBM7392', 'CHEMBL259664', 'SCHEMBL9899338', 'CHEMBL1276127', 'CHEMBL3185783', 'CHEBI:92322', 'cid_5318433', 'KBio2_000450', 'KBio2_003018', 'KBio2_005586', 'KBio3_000839', 'KBio3_000840', 'EX-A347', 'JNLNPCNGMHKCKO-UHFFFAOYSA-N', 'Bio2_000395', 'Bio2_000875', 'DTXSID201026053', 'DTXSID501026052', 'HMS1362H11', 'HMS1792H11', 'HMS1990H11', 'HMS2051H20', 'HMS2234G06', 'HMS3369O15', 'HMS3393H20', 'HMS3403H11', 'HMS3656O13', 'AMY39890', 'BCP28869', 'HY-N0117', 'AC1180', 'BDBM50023867', 'BDBM50349806', 'FD9058', 'MFCD00221745', 'NSC105327', 'NSC827101', 's2386', '3-(1,3-dihydro-3-oxo-2h-indol-2-ylidene)-1,3-dihydro-2h-indol-2-on', 'AKOS015895136', 'AKOS028108775', 'AKOS032455876', 'AC-8003', 'BCP9000788', 'CCG-100673', 'CCG-101058', 'CCG-267073', 'CS-3682', 'DB12379', 'NC00308', 'NSC-827101', 'SB64698', 'IDI1_002150', ""(2'Z)-Indirubin, >=98% (HPLC)"", 'NCGC00163356-01', 'NCGC00163356-02', 'NCGC00163356-03', 'NCGC00163356-04', 'NCGC00179302-02', '(Z)-[2,3-Biindolinylidene]-2,3-dione', 'AC-29931', 'BI164578', 'CS-12423', 'LS-14462', 'PD003207', 'SMR004701694', 'SY058396', '3-(3-oxoindolin-2-ylidene)indolin-2-one', '3-(3-indolinone-2-ylidene)-indolin-2-one', 'UNM-0000305766', 'FT-0627199', 'I0868', 'NS00011738', 'NS00101121', 'SW197688-2', 'AB00639939-06', '2-(2-oxo-1H-indol-3-ylidene)-1H-indol-3-one', 'A827403', 'A922429', 'SR-01000759396', 'Q-100514', 'Q1661452', 'SR-01000759396-5', 'BRD-K17894950-001-03-6', 'BRD-K17894950-001-04-4', 'Q27164070', '3-(3-oxidanylidene-1H-indol-2-ylidene)-1H-indol-2-one', '2H-Indol-2-one,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-', '(3E)-3-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indo l-2-one', '(3z)-3-(3-oxo-1,3-dihydro-2h-indol-2-ylidene)-1,3-dihydro-2h-indol-2-one', '(Z)-[2,3invertedexclamationmark-Biindolinylidene]-2invertedexclamationmark,3-dione', '2-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2,3-dihydro-1H-indol-3-one', '(3E)-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one', 'ACT03264', '(E)-[2,3-BIINDOLINYLIDENE]-2,3-DIONE', 'C.I.73200;Couroupitine B;Indigo red;Indigopurpurin', 'Couroupitine B; Indigo red; Indigopurpurin', 'Indirubin', 'Indirubin', '479-41-4']"	262.074228	1.80974	missing	mcebio	pluskal_mce_1D2_M14_id
VQUPQWGKORWZII-WDPYGAQVSA-N	VQUPQWGKORWZII	CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Engeletin	['Engeletin', '572-31-6', 'Engelitin', '(2R,3R)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-[(2S,3R,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-2-YL]OXY-CHROMAN-4-ONE', '3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one (2R-trans)-', '4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-', '(2R,3R)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '(2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one', 'Aromadendrin 3-rhamnoside', 'MEGxp0_000364', 'SCHEMBL5575048', 'ACon1_000852', 'DTXSID70972649', 'HY-N0436', 'MFCD20274680', 's9170', 'AKOS037514632', 'CCG-269060', 'NCGC00169295-01', '(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one', 'AC-34264', 'AS-75029', 'CS-0008955', 'Q5377536', '(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one', '(2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-3-yl alpha-L-mannopyranoside', 'Dihydrokaempferol 3-rhamnoside', 'Engeletin', 'Engeletin', '572-31-6']	434.121297	-1.6265600000000004	negative	mcebio	pluskal_mce_1D2_M15_id
BKGUPIVDQHHVMV-RZGKOBFOSA-N	BKGUPIVDQHHVMV	CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(OC)c3c(cc2CC(C)C1(C)O)OCO3	C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(OC)c3c(cc2C[C@H](C)[C@]1(C)O)OCO3	Schisantherin B	"['Schisantherin B', '58546-55-7', 'Gomisin B', 'Wuweizi ester B', 'Schisandrer B', '97ZTC185XV', 'UNII-97ZTC185XV', 'Schisantherin C', 'CHEBI:81352', '2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,8-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)-', ""(5S,6S,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (Z)-2-methylbut-2-enoate"", '2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,8-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO(3,4)CYCLOOCTA(1,2-F)(1,3)BENZODIOXOL-5-YL ESTER, (2Z)-', '2-Butenoic acid, 2-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (5S-(5alpha(Z),6beta,7beta))-', '(hydroxy-tetramethoxy-dimethyl-[?]yl) (Z)-2-methylbut-2-enoate', 'CHEMBL490308', 'SCHEMBL25301715', 'AKOS015965248', 'CCG-269808', 'AC-20312', 'AC-34853', 'G0540', 'S9443', 'C17814', 'Q27155290', '[(8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate', '2-Butenoic acid, 2-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (5S-(5.alpha.(Z),6.beta.,7.beta.))-', '2-BUTENOICACID,2-METHYL-,(5S,6S,7S,13AS)-5,6,7,13A-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YLESTER,(2Z)-', 'Schizantherin-B', 'Wuweizi ester-B', 'Gomisin-B', 'Gomisin-B; Wuweizi ester-B; Schisantherin-B', 'Schisantherin B', 'Schisantherin B', '58546-55-7']"	514.220283	1.3465000000000016	positive	mcebio	pluskal_mce_1D2_M15_id
LZAZURSABQIKGB-AEKGRLRDSA-N	LZAZURSABQIKGB	O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(OCO3)c(O)c12	O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(OCO3)c(O)c12	Narciclasine	['Narciclasine', '29477-83-6', 'Lycoricidinol', 'Lycoricidin-A', 'Narciclasina', 'NSC 266535', 'BRN 1087400', 'Lycorcidinol', 'Nacriclasine', 'NSC266535', '3,4,4a,5-Tetrahydro-2,3,4,7-tetrahydroxy-(1,3)dioxolo(4,5-j)phenanthridin-6(2H)-one', 'CHEMBL98745', '(2s,3r,4s,4ar)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2h)-one', 'CHEBI:70169', 'MFCD01729949', '(2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one', '(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one', '[1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S,3R,4S,4aR)-', 'MLS002703039', 'SCHEMBL625165', 'cid_619061', 'DTXSID70183677', 'Narciclasine, >=98% (HPLC)', 'BDBM50293603', 'AKOS024457767', 'CS-1051', 'NSC-266535', '(1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S-(2-alpha,3-beta,4-beta,4a-beta))-', '(2S,3R,4S,4aR)-3,4,4a,5-Tetrahydro-2,3,4,7-tetrahydroxy-(1,3)dioxolo(4,5-j)phenanthridin-6(2H)-one', '(2S-(2-alpha,3-beta,4-beta,4a-beta))-3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-(1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one', 'BP-25400', 'HY-16563', 'MS-24449', 'NCI60_002146', 'NS00094773', 'C08533', 'J-017538', 'BRD-K06792661-001-01-9', 'Q18379239', '[1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S,3R,4S,4aR)', '[1,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2.alpha.,3.beta.,4.beta.,4a.beta.)]-', '3KF', 'Narciclasine', 'Narciclasine', '29477-83-6']	307.069202	-2.78405	both	mcebio	pluskal_mce_1D2_M15_id
WXURHACBFYSXBI-XHIJKXOTSA-N	WXURHACBFYSXBI	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	diflorasone	['diflorasone', '2557-49-5', 'Diflorasonum', 'Diflorasona', 'Murode', 'Diflorasonum [INN-Latin]', 'Diflorasona [INN-Spanish]', 'EINECS 219-875-7', 'UNII-T2DHJ9645W', 'T2DHJ9645W', 'U 34865', '6alpha,9-Difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', '(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'CHEBI:59750', 'Diflorasone (INN)', 'C22H28F2O5', 'DIFLORASONE [INN]', 'Diflorasonum (INN-Latin)', 'Diflorasona (INN-Spanish)', '(6alpha,11beta,16beta)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', 'Diflorasone [INN:BAN]', '6a,9a-difluoro-16b-methylprednisolone', 'Diflorasone; (6alpha,11beta,16beta)-6,9-Difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione; Pregna-1,4-diene-3,20-dione, 6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methyl- (8CI)', 'Murode (TN)', 'DIFLORASONE [MI]', 'DIFLORASONE [VANDF]', 'SCHEMBL4555', 'DIFLORASONE [WHO-DD]', 'D07AC10', 'WXURHACBFYSXBI-XHIJKXOTSA-N', 'DTXSID201036185', 'BCP29719', 'HY-A0158', 's5360', 'AKOS025401541', 'AC-2167', 'CCG-268770', 'DB00223', 'AS-15781', 'CS-0017488', 'NS00069995', 'D07827', 'EN300-19744559', 'Q-101394', 'Q5275451', '[2-(Cyclohexylthio)-1H-benzimidazol-1-yl]-aceticacid', '(1R,2S,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(1R,2S,8S,10S,11S,13S,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '6.ALPHA.,9-DIFLUORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE', 'MFCD00200358', 'diflorasone', 'Diflorasone', '2557-49-5']	410.19048	1.8437	both	mcebio	pluskal_mce_1D2_M15_id
RYCBSFIKWACFBY-UHFFFAOYSA-N	RYCBSFIKWACFBY	CCn1c(=O)c(-c2c(Cl)cc(-c3nc(C)cnc3)cc2)cc2cnc(NCCC3CCN(C)CC3)nc21	CCn1c(=O)c(-c2c(Cl)cc(-c3nc(C)cnc3)cc2)cc2cnc(NCCC3CCN(C)CC3)nc21	FRAX1036	['FRAX1036', '1432908-05-8', 'FRAX-1036', '6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'CHEMBL3770186', '6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one', '6-[2-Chloro-4-(6-Methylpyrazin-2-Yl)phenyl]-8-Ethyl-2-{[2-(1-Methylpiperidin-4-Yl)ethyl]amino}pyrido[2,3-D]pyrimidin-7(8h)-One', '6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7-one', 'SCHEMBL14928919', 'FRAX 1036', 'FRAX1036?', 'BCP20209', 'EX-A2370', 'BDBM50148931', 's7989', 'AKOS030526533', 'CS-5585', 'AC-36044', 'BS-15386', 'HY-19538', 'C72699', 'A902782', 'Q27455582', '6-[2-chloro-4-(6-methyl-2-pyrazinyl)phenyl]-8-ethyl-2-[[2-(1-methyl-4-piperidinyl)ethyl]amino]-pyrido[2,3-d]pyrimidin-7(8H)-one', 'J3.561.012J', 'FRAX1036', 'FRAX1036', '1432908-05-8']	517.235686	4.317130000000002	positive	mcebio	pluskal_mce_1D2_M15_id
LGZSMXJRMTYABD-MDZDMXLPSA-N	LGZSMXJRMTYABD	CCCCCCCC=CC(=O)CCc1cc(OC)c(O)cc1	CCCCCCC/C=C/C(=O)CCc1cc(OC)c(O)cc1	8-Shogaol	['8-Shogaol', '36700-45-5', '(8)-Shogaol', '[8]-Shogaol', '(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one', 'trans-(8)-Shogaol', '(E)-(8)-Shogaol', '104186-07-4', 'AV4IK2HCNT', 'UNII-AV4IK2HCNT', 'cis-[8]-Shogaol', '4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-', 'SHOGAOL, 8-(P)', 'CHEMBL25893', '8-Shogaol (constituent of ginger) [DSC]', '4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)-', '1-(4-Hydroxy-3-methoxyphenyl)dodec-4-en-3-one', '8-?Shogaol', 'CIS-8-SHOGAOL', 'MEGxp0_001220', 'SCHEMBL4886648', 'SCHEMBL4886657', 'ACon1_001127', 'CHEBI:174643', 'LGZSMXJRMTYABD-MDZDMXLPSA-N', '8-Shogaol (constituent of ginger)', 'HY-N2435', 'BDBM50317424', 'MFCD21333718', 'AKOS030530374', 'NCGC00169651-01', 'NCGC00169651-02', '1ST40216', 'AC-34352', 'MS-24401', 'CS-0022653', '4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)', 'BRD-K03628532-001-01-5', 'Q27274135', '(4e)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one', '(E)-1-(4-Hydroxy-3-methoxy-phenyl)-dodec-4-en-3-one', '(e)-1-(4-hydroxy-3-methoxyphenyl) dodec-4-en-3-one', 'NCGC00169651-02!(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one', '8-Shogaol', '[8]-Shogaol', '36700-45-5']	304.203845	3.839670000000004	missing	mcebio	pluskal_mce_1D2_M15_id
FZHXIRIBWMQPQF-SLPGGIOYSA-N	FZHXIRIBWMQPQF	NC(C=O)C(O)C(O)C(O)CO	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal	['(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal', 'aldehydo-D-glucosamine', '2-amino-2-deoxy-aldehydo-D-glucose', '35110-26-0', 'GLUCOSAMINE [MI]', 'GLUCOSAMINE [INN]', 'GLUCOSAMINE [HSDB]', 'GLUCOSAMINE [INCI]', 'GLUCOSAMINE [USAN]', 'GLUCOSAMINE [VANDF]', 'SCHEMBL3264', 'GLUCOSAMINE [WHO-DD]', 'CHEBI:20993', '(2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxy-hexanal', 'FZHXIRIBWMQPQF-SLPGGIOYSA-N', 'HY-B1125', 'D-Glucopyranose, 2-amino-2-deoxy-', 's6400', 'AKOS006277059', 'CS-4722', 'AS-75582', 'GLUCOPYRANOSE, 2-AMINO-2-DEOXY-, D-', 'EN300-157415', 'D-Glucosamine (Free Base)', 'GLUCOSAMINE [MART.]', 'DTXSID4023098', 'Glucopyranose, 2-amino-2-deoxy-', 'WURCS=2.0/1,1,0/[o2122h_2*N]/1/', '66-84-2', 'Glucosamine (hydrochloride)', 'D-Glucosamine HCl', 'D-Glucose, 2-amino-2-deoxy-, hydrochloride', '(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride', 'Cosamin', '2-Amino-2-deoxy-D-glucose hydrochloride', '2-Amino-D-glucose', '750W5330FY', 'D-Glucose, 2-amino-2-deoxy-, hydrochloride (1:1)', 'D-Glucosamine monohydrochloride', 'D-Glucosamine chloride', 'NSC-758', 'NSC-234443', 'NSC 758', 'EINECS 200-638-1', 'Artrox (TN)', 'NSC 234443', 'glucosaminehydrochloride', '2-Deoxy-2-amino-D-glucose hydrochloride', 'AI3-26077', 'SCHEMBL19711', '2-Amino-2-deoxy-beta-D-glucopyranose hydrochloride', 'Glucopyranose, 2-amino-2-deoxy-, hydrochloride, D-', 'GLUCOSAMINE HCL [INCI]', 'Glucosamine hydrochloride [NF]', 'tetrahydroxyhexanal hydrochloride', 'UNII-750W5330FY', 'D-Glucosamine Hydrochloride,(S)', 'HY-N0733', 'MFCD00135831', 'AKOS015951259', 'AT10935', 'CS-4919', 'GLUCOSAMINE HYDROCHLORIDE [MART.]', 'AS-14149', 'BP-13611', 'GLUCOSAMINE HYDROCHLORIDE [USP-RS]', 'GLUCOSAMINE HYDROCHLORIDE [WHO-DD]', 'D08022', 'EC 200-638-1', 'EN300-157752', 'GLUCOSAMINE HYDROCHLORIDE [EP MONOGRAPH]', '(2R,3R,4S,5R)-2-amino-3,4,5,6-', 'Q27266322', 'Z1954805520', '7070F368-3591-43D6-830F-335576FD1BAE', 'D-(+)-Glucosamine hydrochloride; Chitosamine hydrochloride', '(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal', 'Glucosamine (hydrochloride)', '66-84-2']	179.079373	-3.4123999999999994	positive	mcebio	pluskal_mce_1D2_M15_id
XJMPAUZQVRGFRE-ZYEJEXACSA-N	XJMPAUZQVRGFRE	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO	COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1C=C[C@@]2(O)CO	Gardenoside	['Gardenoside', '24512-62-7', 's3293', '1ST181207', '(1R,4aR,7S,7aR)-methyl 7-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'Gardenoside(1R,4aR,7S,7aR)-methyl 7-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'Gardenoside', 'Gardenoside', '24512-62-7']	404.131862	-3.258299999999998	negative	mcebio	pluskal_mce_1D2_M15_id
HJJNHDLYWZTKGQ-UHFFFAOYSA-N	HJJNHDLYWZTKGQ	CC1(C)C(NC(=O)c2cn(CCO)nc2)C(C)(C)C1Oc1cc(Cl)c(C#N)cc1	CC1(C)C(NC(=O)c2cn(CCO)nc2)C(C)(C)C1Oc1cc(Cl)c(C#N)cc1	Androgen receptor antagonist 1	['Androgen receptor antagonist 1', '1338812-36-4', 'CHEMBL1916251', 'N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide', 'SCHEMBL17941138', 'SCHEMBL17947423', 'BDBM50356995', 'AKOS040732433', 'MS-27273', 'HY-130992', 'CS-0120091', 'G14588', 'Androgen receptor antagonist 1', 'Androgen receptor antagonist 1', '1338812-36-4']	416.161518	2.4406500000000007	negative	mcebio	pluskal_mce_1D2_M15_id
CWVRJTMFETXNAD-JUHZACGLSA-N	CWVRJTMFETXNAD	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	CHLOROGENIC ACID	"['CHLOROGENIC ACID', '327-97-9', '3-O-Caffeoylquinic acid', 'Heriguard', 'Chlorogenate', '3-(3,4-Dihydroxycinnamoyl)quinic acid', '3-Caffeoylquinic acid', 'Hlorogenic acid', 'trans-Chlorogenic acid', 'CP chlorogenic acid', 'Caffeoyl quinic acid', 'Chlorogenicacid', 'NSC-407296', '5-CQA', '(+)-Chlorogenic acid', 'CCRIS 1400', 'Chlorogenic acid [MI]', '5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid', 'trans-Caffeic acid 5-o-D-quinate', 'EINECS 206-325-6', 'Chlorogenic acid [WHO-DD]', 'UNII-318ADP12RI', 'NSC 70861', 'NSC-70861', 'NSC 407296', '318ADP12RI', 'CHEBI:16112', 'trans-5-O-Caffeoylquinic acid', 'MFCD00003862', '(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid', 'CHEMBL284616', 'DTXCID604786', 'Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-', 'DTXSID3024786', '1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)', '(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid', '202650-88-2', 'Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-', 'Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-', ""Chlorogenic acid (constituent of st. john's wort) [DSC]"", '3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid', 'Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1alpha,3beta,4alpha,5alpha))-', 'Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-', 'caffeoylquinic acid', 'CHLOROGENIC ACID (USP-RS)', 'CHLOROGENIC ACID [USP-RS]', 'Chlorogenic acid hemihydrate', '3-O-caffeoyl-D-quinic acid', 'Caffetannic acid', '1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate', '3-Caffeoylquinate', 'Acid, Chlorogenic', '3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid', '(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid', '[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid', '[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid', 'cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-', 'Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-', '3 Caffeoylquinic Acid', 'Acid, 3-Caffeoylquinic', '3-trans-Caffeoylquinic acid', 'Hlorogenate', 'Helianthic acid', 'Igasuric acid', 'NSC70861', 'Chlorogenic-acid', 'NSC407296', 'Caffeylquinic acid', 'Chlorogenic acid,', '(1S-(1alpha,3beta,4alpha,5alpha))3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid', '3-(3,4-Dihydroxycinnamoyl)quinate', 'CAS-327-97-9', 'edit(1S,3R,4R,5R)-3-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid', 'edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid', 'Prestwick_112', '(E)-chlorogenic acid', '5-caffeoyl quinic acid', 'Chlorogenic Acid1510', 'Chlorogenic acid (8CI)', 'Prestwick2_000427', 'Prestwick3_000427', 'Spectrum5_000733', 'bmse000387', 'Quinic acid, 5-caffeoyl-', 'SCHEMBL19466', 'BSPBio_000414', 'BSPBio_003353', 'SPECTRUM210800', 'MLS002153805', 'BIDD:ER0453', 'BPBio1_000456', 'Quinic acid, 3-caffeoyl-, E-', 'ACon1_000581', 'CHEBI:95271', 'GTPL12477', 'CWVRJTMFETXNAD-JUHZACGLSA-N', 'BDBM513080', 'DTXSID101318952', 'HMS1569E16', 'HMS1923C11', 'HMS2096E16', 'HMS2235F03', 'HMS3649E06', 'HY-N0055', 'Tox21_202495', 'BDBM50327036', 'CCG-38471', 's2280', 'AKOS015955866', 'AC-6032', 'Chlorogenic acid, >=95% (titration)', 'CS-3766', 'DB12029', 'SDCCGMLS-0066467.P001', 'NCGC00168941-01', 'NCGC00168941-02', 'NCGC00168941-03', 'NCGC00168941-05', 'NCGC00260044-01', '(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid', '(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID', '(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid', '1ST40089', 'AS-12284', 'SMR000857273', 'Chlorogenic acid 1000 microg/mL in Acetone', 'NS00015066', 'Chlorogenic acid 10 microg/mL in Acetonitrile', 'C00852', 'F16266', ""Chlorogenic acid (constituent of st. john's wort)"", 'Q421964', 'SR-01000841185', 'SR-01000946600', 'D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43', 'SR-01000841185-4', 'SR-01000946600-1', 'BRD-K47114202-001-06-2', '32CF6D13-8F08-485F-B79E-F8A6AC318E07', 'Chlorogenic acid, primary pharmaceutical reference standard', 'Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard', 'Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard', '3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid', '3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid', '(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid', '(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylicacid', '(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid', '(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid', '(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid', '(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid', 'Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts)', 'CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S-(1-.ALPHA.,3-.BETA.,4-.ALPHA.,5-.ALPHA.))-', 'Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1S,3R,4R,5R)-', '5-Caffeoylquinic acid', 'Chlorogenic acid, Chiral', 'ACT03375', 'ALBB-030169', 'CGA', '(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid', '3-O-Caffeoylquinic acid; Heriguard; NSC-407296', 'CHLOROGENIC ACID', 'Chlorogenic acid', '327-97-9']"	354.095082	-1.6254300000000002	negative	mcebio	pluskal_mce_1D2_M15_id
OKXVTYXMGOFJFT-UHFFFAOYSA-N	OKXVTYXMGOFJFT	CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c(O)cc(O)cc1	CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c(O)cc(O)cc1	117593-36-9	['117593-36-9', '9-(2,4-dihydroxyphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione', 'CIL62', 'MLS000106042', '9-(2,4-dihydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione', 'SMR000103013', 'ChemDiv1_000173', 'Oprea1_532018', 'MLS001384921', 'cid_991372', 'CIL 62', 'CHEMBL1604546', 'SCHEMBL21467806', 'BDBM67158', 'HMS587H19', 'HMS2451K04', 'EX-A4052', 'STK806129', 'AKOS001016759', 'AC-36491', 'BS-48306', 'HY-136509', 'CS-0129925', 'UNM000000501301', 'E75340', 'AB00075426-01', 'SR-01000394805', 'SR-01000394805-1', '9-(2,4-dihydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-quinone', '9-(2,4-DI-HO-PH)3,3,6,6-TETRA-ME-3,4,5,6,7,9-HEXAHYDRO-1H-XANTHENE-1,8(2H)-DIONE', '9-[2,4-bis(oxidanyl)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione', '3,3,6,6-Tetramethyl-9-(2,4-dihydroxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione', '117593-36-9', 'CIL62', '117593-36-9']	382.178024	3.5184700000000024	both	mcebio	pluskal_mce_1D2_M16_id
IXQKXEUSCPEQRD-DKRGWESNSA-N	IXQKXEUSCPEQRD	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	Cucurbitacin B	['Cucurbitacin B', '6199-67-3', 'Datisca principle B', 'Amarine', 'DATISCACIN', 'Datiscn Principle B', '(+)-Cucurbitacin B', '1,2-Dihydro-alpha-elaterin', '0115W5MABF', 'CHEBI:3941', 'CUCURBITACIN R - DATISCA PRINCIPLE B', 'NSC49451', 'NSC-49451', 'NSC-144154', '(R,E)-6-((2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate', 'Cucurbitacin B hydrate', '[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate', 'Cucurbitacine (B)', 'Cucurbitacin-B', 'Cucurbitacine B', 'MLS002702988', 'UNII-0115W5MABF', 'cucurbitacin B?', 'HSDB 3476', '19-nor-9.beta.,23-diene-3,11,22-trione, 9-methyl-2.beta.,16.alpha.,20,25-tetrahydroxy-, 25-acetate', '19-Norlanosta-5,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-', 'NSC 49451', 'NSC 144154', 'CUCURBITACIN B [MI]', 'CUCURBITACIN B [INCI]', 'SCHEMBL231815', 'CHEMBL508185', 'GTPL12432', 'DTXSID501316196', 'HY-N0416', 'LMST01010104', 'MFCD07778083', 'NSC144154', 's8165', 'AKOS015897085', '1,2-DIHYDRO-.ALPHA.-ELATERIN', 'CCG-270043', 'CS-3816', '25-(Acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione', '19-Nor-9beta,10alpha-lanosta-5,23-diene-3,11,22-trione, 2beta,16alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate', '19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-', '19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2beta,9beta,10alpha,16alpha,23E)-', 'AC-34283', 'Cucurbitacin B hydrate, >=97% (HPLC)', 'C3442', 'NS00094064', 'C08794', 'A924078', 'Q-100715', 'Q27106259', '(2.BETA.,9.BETA.,10.ALPHA.,16.ALPHA.,23E)-25-(ACETYLOXY)-2,16,20-TRIHYDROXY-9-METHYL-19-NORLANOSTA-5,23-DIENE-3,11,22-TRIONE', '(2beta,9beta,10alpha,16alpha,23E)-25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-19-Norlanosta-5,23-diene-3,11,22-trione', '(2S,4R,23E)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate', '(3E,6R)-6-[(1R,2R,4S,10S,11S,13R,14R,15R)-4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0?,?.0??,??]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate', '19-Nor-9-beta,10-alpha-lanosta-5,23-diene-3,11,22-trione, 2-beta,16-alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate', '19-Norlanosta-5,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, [2.beta.,.gamma.,.beta.,10.alpha.,16.alpha.]-', '2beta,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-5,23-diene-3,11,22-trione, 25-acetate', '2beta,16alpha,20,25-tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanosta-5,23-dien-25-yl acetate', 'Cuc B', 'Cucurbitacin B', 'Cucurbitacin B', '6199-67-3']	558.319268	3.4993000000000016	both	mcebio	pluskal_mce_1D2_M16_id
ZPPUMAMZIMPJGP-UHFFFAOYSA-N	ZPPUMAMZIMPJGP	CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F	CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F	GNE-0877	['GNE-0877', '1374828-69-9', 'GNE0877', '2-methyl-2-(3-methyl-4-((4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)propanenitrile', 'ANGHS285FG', '2-Methyl-2-(3-methyl-4-((4-(methylamino)-5-(trifluoromethyl)-pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)propanenitrile', 'CHEMBL3122113', 'GNE 0877', 'MFCD28098661', '2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile', '2-methyl-2-(3-methyl-4-((4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)propanenitrile .', '2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile', '2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}pyrazol-1-yl)propanenitrile', '2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1h-pyrazol-1-yl]propanenitrile', 'TVT', 'UNII-ANGHS285FG', 'DNL201', 'GTPL9393', 'SCHEMBL4561063', 'DNL-201', 'HMS3653E18', 'AMY16361', 'BCP09654', 'EX-A2062', 'BDBM50448118', 'GNE-0877?', 's7367', 'AKOS027250747', 'AT19318', 'CCG-267909', 'SB17007', 'compound 11 [PMID: 24354345]', 'NCGC00386334-02', 'AC-35917', 'HY-15796', 'MS-25163', 'SY275739', 'FT-0716965', 'SW220180-1', 'A886471', '1H-PYRAZOLE-1-ACETONITRILE, .ALPHA.,.ALPHA.,3-TRIMETHYL-4-((4-(METHYLAMINO)-5-(TRIFLUOROMETHYL)-2-PYRIMIDINYL)AMINO)-', '1H-Pyrazole-1-acetonitrile, alpha,alpha,3-trimethyl-4-((4-(methylamino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-', '2-methyl-2-(3-methyl-4-(4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-1H-pyrazol-1-yl)propanenitrile', '2-Methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-1-pyrazolyl]propanenitrile', 'DA-25943', 'GNE-0877', 'GNE0877', '1374828-69-9']	339.141928	1.7930499999999996	both	mcebio	pluskal_mce_1D2_M16_id
GVPIXRLYKVFFMK-UHFFFAOYSA-N	GVPIXRLYKVFFMK	CN1CCC2=C(C1)c1ccccc1Cc1ccccc21	CN1CCC2=C(C1)c1ccccc1Cc1ccccc21	Setiptiline	['Setiptiline', '57262-94-9', 'Org-8282', 'Setiptiline [INN]', 'ORG 8282', 'MO 8282', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', 'Setiptiline (INN)', '4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene', '7L38105Z6E', 'Setiptilinum [Latin]', 'Setiptilina [Spanish]', 'Setiptilina', 'Setiptilinum', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine', '1H-Dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine, 2,3,4,9-tetrahydro-2-methyl-', 'EINECS 260-653-4', 'BRN 1650422', 'UNII-7L38105Z6E', '1H-Dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-', 'Tecipul [as maleate]', 'SETIPTILINE [MI]', 'SETIPTILINE [MART.]', 'SETIPTILINE [WHO-DD]', 'SCHEMBL211362', 'CHEMBL2104895', 'DTXSID50205886', 'CHEBI:135076', 'GVPIXRLYKVFFMK-UHFFFAOYSA-N', 'AKOS030526164', 'CS-1181', 'DB09304', 'NCGC00378937-01', 'NCGC00378937-02', 'HY-32329', 'MS-23683', 'FT-0674569', 'NS00053323', 'D08511', 'F84903', 'A923887', 'L003337', 'Q6590424', '1,2,3,4-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', '2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', '4-methyl-4-azatetracyclo[13.4.0.0^{2,7.0^{8,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene', 'Org 8282;Org8282;Org-8282', 'Setiptiline', 'Setiptiline', '57262-94-9']	261.15175	3.618260000000003	positive	mcebio	pluskal_mce_1D2_M16_id
PUHCFWFODBLSAP-WWNPGLIZSA-N	PUHCFWFODBLSAP	CC(=O)OC1Cc2cc3c(cc2C2N(C)Cc4c(ccc5c4OCO5)C12C)OCO3	CC(=O)O[C@H]1Cc2cc3c(cc2[C@H]2N(C)Cc4c(ccc5c4OCO5)[C@@]12C)OCO3	Acetylcorynoline	['Acetylcorynoline', '18797-80-3', 'Corynoline acetate', 'O-Acetylcorynoline', 'Corynoline, acetate (ester)', '(+)-Corynoline acetate', 'ACETYLCORYNOLINE(P)', '6ZFQ6Y9RZD', '[(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate', 'UNII-6ZFQ6Y9RZD', 'CHEMBL4129674', 'SCHEMBL23246123', 'DTXSID70172127', 'CHEBI:188060', 'HY-N0759', 'MFCD28385837', 's3269', 'AKOS030632865', 'AC-34942', 'MS-27044', 'CS-0009786', 'CHELIDONINE, 13-METHYL-, ACETATE (ESTER)', 'Q-100226', 'Q15410236', '(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, 5B,6,7,12B,13,14-HEXAHYDRO-5B,13-DIMETHYL-, ACETATE (ESTER), (5BR,6S,12BR)-', 'Acetylcorynoline', 'Acetylcorynoline', '18797-80-3']	409.152537	1.00772	positive	mcebio	pluskal_mce_1D2_M16_id
ORHBXUUXSCNDEV-UHFFFAOYSA-N	ORHBXUUXSCNDEV	O=c1ccc2ccc(O)cc2o1	O=c1ccc2ccc(O)cc2o1	Umbelliferone	['Umbelliferone', '7-hydroxycoumarin', '93-35-6', '7-Hydroxy-2H-chromen-2-one', 'Hydrangin', 'Skimmetin', '7-hydroxycoumarine', 'Hydrangine', 'Skimmetine', '7-Oxycoumarin', 'Umbelliferon', '2H-1-Benzopyran-2-one, 7-hydroxy-', '7-hydroxy coumarin', '7-Hydroxy-2H-1-benzopyran-2-one', 'beta-Umbelliferone', 'Coumarin, 7-hydroxy-', '7-hydroxychromen-2-one', '7 HC', '7-hydroxy-coumarin', 'NSC 19790', '7-hydroxy-1-benzopyran-2-one', 'CCRIS 3591', 'EINECS 202-240-3', 'UNII-60Z60NTL4G', 'MFCD00006878', '2-Hydroxy-7H-chromen-7-one', 'BRN 0127683', '60Z60NTL4G', '32922-68-2', 'CHEBI:27510', 'AI3-38054', '7 OH COUMARIN', 'NSC19790', 'NSC-19790', 'CHEMBL51628', '7-HC', 'DTXSID5052626', '5-18-01-00386 (Beilstein Handbook Reference)', '7-oxidanylchromen-2-one', '7-hydroxycumarin', '7-hydroxycoumarin, 14C-labeled', 'Dichrin A', '7-hydroxycournarin', 'beta -umbelliferone', '07L', '7-hydroxy-coumarine', '.beta.-Umbelliferone', 'Umbelliferone, 99%', 'AURAPTENE_met001', '7-Hydroxy-2-chromenone', 'Coumarin derivative, 3a', 'Spectrum2_001962', 'Spectrum3_000751', '7-hydroxy-chromen-2-one', '7-hydroxycoumarin sulphate', 'UMBELLIFERONE [MI]', '7-Hydroxy Coumarin ,(S)', 'BIDD:PXR0126', 'SCHEMBL22018', 'BSPBio_002362', 'SPECTRUM231084', 'MLS002207035', 'BIDD:ER0671', 'SPBio_002083', 'UMBELLIFERONE [WHO-DD]', 'MEGxp0_000814', 'DTXCID9031199', 'ACon1_000219', 'KBio3_001582', '7-Hydroxy-2H-chromen-2-one #', 'Umbelliferone, analytical standard', 'HMS1607M21', 'HMS2271N09', 'HMS3741M03', 'CS-D1186', 'HY-N0573', 'STR04824', 'BBL027620', 'BDBM50174558', 'CCG-39436', 's3675', 'STK331042', 'Umbelliferone (Hydrangin, Skimmetin)', 'AKOS000120867', 'NSC-019790', 'SDCCGMLS-0066941.P001', '7-Hydroxycoumarin;Hydrangin;NSC 19790', 'NCGC00095801-01', 'NCGC00095801-02', 'NCGC00095801-03', 'NCGC00095801-07', 'NCGC00178691-01', 'NCGC00178691-02', '1ST11436', 'AC-18399', 'AC-34707', 'NCI60_001646', 'SMR000112324', 'SY001924', 'DB-014673', 'H0236', 'NS00001324', 'EN300-18075', 'Umbelliferone, Vetec(TM) reagent grade, 98%', 'C09315', 'U-3000', 'A801734', 'A844525', 'Q416196', 'BRD-K87991767-001-02-0', 'BRD-K87991767-001-03-8', 'Z57150899', 'F0722-0129', 'Umbelliferone, suitable for fluorescence indicator, >=98.0% (HPLC)', 'InChI=1/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10', 'Umbelliferone; 7-Hydroxy-2H-1-benzopyran-2-one; 7-Oxycoumarin; Hydrangin; Skimmetin', '142044-47-1', '7-Hydroxy Coumarin-[13C6]', '2-Hydroxy-7H-1-benzopyran-7-one', 'ALBB-021296', 'BB 0218364', 'FT-0621430', 'A14827', '7-Hydroxycoumarin; Umbelliferone; 7-Hydroxy-2H-1-benzopyran-2-one', '7-Hydroxycoumarin; Hydrangin; NSC 19790', 'Umbelliferone', 'Umbelliferone', '93-35-6']	162.031694	1.50766	negative	mcebio	pluskal_mce_1D2_M16_id
BDNFQGRSKSQXRI-XMMPIXPASA-N	BDNFQGRSKSQXRI	c1ccc(C(OC2CCCN(CCc3cc4c(cc3)OCO4)C2)c2ccccc2)cc1	c1ccc(C(O[C@@H]2CCCN(CCc3cc4c(cc3)OCO4)C2)c2ccccc2)cc1	Zamifenacin	['Zamifenacin', '127308-82-1', 'Zamifenacin [INN]', '(R)-3-(Benzhydryloxy)-1-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)piperidine', 'DTXSID9047257', '(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine', 'Y88Q418Y7M', 'UK-76654-2 [AS FUMARATE]', 'Piperidine, 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(diphenylmethoxy)-, (3R)-', 'UNII-Y88Q418Y7M', 'UK-76654', 'ZAMIFENACIN [MART.]', '(3-Diphenylmethoxy-1-(3,4)-methylenedioxyphenethyl)piperidine', 'CHEMBL27507', 'SCHEMBL311829', 'DTXCID7027257', 'CHEBI:93417', 'BCP28100', 'Tox21_300210', 'UK-76654-2 FREE BASE', 'AKOS022182209', 'NCGC00247932-01', 'NCGC00254011-01', 'MS-27221', 'HY-123337', 'CAS-127308-82-1', 'CS-0082527', 'BRD-K80451230-051-01-8', 'Q27165120', '(R)-3-(Diphenylmethoxy)-1-(3,4-(methylenedioxy)phenetyl)piperidene', '(+/-)-1-(2-(1,3-Benzodioxol-5-yl)ethyl)-3-(diphenylmethoxy)piperidine', '(R)-3-(Diphenylmethoxy)-1-(3,4-(methylenedioxy)phenethyl)piperidine', 'Piperidine, 1-(2-(1,3-benzodioxol-5-yl)ethyl)-3-(diphenylmethoxy)-, (R)-', 'Zamifenacin', 'Zamifenacin', '127308-82-1']	415.214744	4.139450000000004	positive	mcebio	pluskal_mce_1D2_M16_id
ZQPPMHVWECSIRJ-MDZDMXLPSA-N	ZQPPMHVWECSIRJ	CCCCCCCCC=CCCCCCCCC(=O)O	CCCCCCCC/C=C/CCCCCCCC(=O)O	Elaidic acid	['Elaidic acid', '112-79-8', 'trans-Oleic acid', 'trans-9-Octadecenoic acid', '(E)-octadec-9-enoic acid', '9-octadecenoic acid', '(E)-Oleic acid', '9-Octadecenoic acid, (E)-', '9-octadecenoic acid, (9E)-', 'trans-Elaidic acid', 'trans-Octadec-9-enoic acid', '(9E)-octadec-9-enoic acid', 'Elaidinsaeure', 'Elaidinsaure', 'acide elaidique', 'Elaidinic acid', '(9E)-Octadecenoic acid', '9-trans-Octadecenoic acid', 'Octadec-9-enoic acid', '(E)-9-Octadecenoic acid', '9-elaidic acid', 'trans-.DELTA.9-Octadecenoic acid', 'D9-trans-Octadecenoic acid', 'trans-D9-Octadecenoic acid', 'EINECS 204-006-6', 'NSC 26988', 'trans-delta(sup 9)-Octadecenoic acid', '9E-octadecenoic acid', 'CHEBI:27997', 'AI3-15840', 'trans-Delta(9)-octadecenoic acid', 'UNII-4837010H8C', 'MFCD00063954', 'NSC-26988', '9-TRANS-OLEIC ACID', 'Delta(9)-octadecenoic acid', 'CHEMBL460657', 'OLEIC-13C18 ACID', '4837010H8C', 'NSC26988', 'OLEIC ACID (9,10-D2)', 'C18:1 N-9T', 'C18:1, n-9', 'trans-.delta.(sup 9)-Octadecenoic acid', '18:1, n-9', '9-octadecenoicacid', '9-Octadecenoic acid,(9E)-', 'cis 9 Octadecenoic Acid', 'delta9-Octadecenoic acid', 'Delta(9)-octadecenoate', 'oleic_acid', '1lfo', '287100-82-7', '5711-29-5', 'EINECS 217-977-6', '9-octadecaenoic Acid', '1fe3', 'Elaidic acid, ?99%', 'bmse000643', 'ELAIDIC ACID [MI]', 'Octadec-9-enoic acid anion', 'SCHEMBL1139', 'SCHEMBL6693', 'WLN: QV8U9-T', 'trans-delta9-Octadecenoic acid', 'Fatty Acid 18:1 n-9 trans', 'DTXSID8058619', 'CHEBI:36021', 'Elaidic acid, analytical standard', 'HMS3649H19', 'Elaidic acid, >=99.0% (GC)', 'BDBM50250904', 'CCG-35462', 'LMFA01030073', 's3357', 'STL282737', 'Elaidic acid, analytical sample grade', 'AKOS000278123', 'DB04224', 'FS-4659', 'NCGC00344330-02', 'NCGC00344330-03', 'AC-33773', 'LS-14685', 'HY-113016', 'CS-0059361', 'CS-0368443', 'NS00070410', 'O0010', 'EN300-19543', 'C01712', 'D78470', 'EN300-1697685', 'A905948', 'L001099', 'Q413491', 'SR-01000946663', 'J-002839', 'Q-201508', 'SR-01000946663-1', 'D89C6CAA-1C31-4C71-BD3B-EA155A22E10C', 'Benzenebutanoic acid, 2-methyl-.alpha.,.gamma.-dioxo-, ethyl ester', 'InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9', '2027-47-6', '9 Octadecenoic Acid', 'Oleic Acid 213 NF', 'Oleic Acid 221 NF', 'Oleic Acid 233 LL', 'cis-9-Octadecenoic Acid, Elainic Acid', 'Oleic Acid, 99% min (animal-origin free, vegetal-derived)', 'Elaidic acid', 'Elaidic acid', '112-79-8']	282.25588	6.108500000000007	missing	mcebio	pluskal_mce_1D2_M16_id
UTQUILVPBZEHTK-ZOQUXTDFSA-N	UTQUILVPBZEHTK	Cn1c(=O)ccn(C2OC(CO)C(O)C2O)c1=O	Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	3-Methyluridine	['3-Methyluridine', '2140-69-4', 'Uridine, 3-methyl-', 'N-3-Methyluridine', 'N3-Methyluridine', '1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3-methylpyrimidine-2,4(1H,3H)-dione', '3-methyl uridine', 'SCHEMBL158123', 'UTQUILVPBZEHTK-ZOQUXTDFSA-N', 'DTXSID201316911', 'EX-A3664', 'AKOS027439395', 'NSC 246077', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione', 'PD102004', 'DB-304837', 'HY-113138', 'CS-0061840', 'E78356', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3-methyl-pyrimidine-2,4-dione', '3-Methyluridine', '3-Methyluridine', '2140-69-4']	258.085186	-1.0417200000000002	negative	mcebio	pluskal_mce_1D2_M16_id
VVWYOYDLCMFIEM-UHFFFAOYSA-N	VVWYOYDLCMFIEM	CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C	CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C	propantheline	['propantheline', 'Propanthelinium', '298-50-0', 'Propanthelinum', 'Propantheline ion', 'Propantheline cation', 'HSDB 3174', 'EINECS 206-063-2', 'UNII-1306V2B0Q8', 'methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium', '1306V2B0Q8', 'Ammonium, (2-hydroxyethyl)diisopropylmethyl-, xanthene-9-carboxylate (ester)', '2-Propanaminium, N-methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-ylcarbonyl)oxy)ethyl)-', 'CHEBI:8481', 'CAS-50-34-0', 'Propanthelin', 'Spectrum_000870', 'Prestwick0_000827', 'Prestwick1_000827', 'Prestwick2_000827', 'Prestwick3_000827', 'Spectrum2_001300', 'Spectrum3_000882', 'Spectrum4_000973', 'Spectrum5_001076', 'Lopac-P-8891', 'C07506', 'PROPANTHELINE [HSDB]', 'Lopac0_001014', 'SCHEMBL80089', 'BSPBio_000753', 'BSPBio_002436', 'GTPL329', 'KBioGR_001345', 'KBioSS_001350', 'PROPANTHELINE [VANDF]', 'DivK1c_000802', 'SPBio_001339', 'SPBio_002674', 'PROPANTHELINE [WHO-DD]', 'BPBio1_000829', 'CHEMBL1180725', 'DTXSID6047230', 'HY-B1188A', 'KBio1_000802', 'KBio2_001350', 'KBio2_003918', 'KBio2_006486', 'KBio3_001764', 'NINDS_000802', '[2-[(9h-xanthen-9-ylcarbonyl)oxy]ethyl]diisopropylmethylaminium', 'CCG-205094', 'DB00782', 'IDI1_000802', 'NCGC00015854-01', 'NCGC00015854-02', 'NCGC00015854-03', 'NCGC00015854-04', 'NCGC00015854-05', 'NCGC00015854-06', 'NCGC00015854-07', 'NCGC00015854-14', 'NCGC00016219-01', 'NCGC00021543-03', 'SBI-0050987.P003', 'DB-047660', 'AB00053808', 'CS-0013759', 'NS00015463', 'AB00053808_15', 'L001263', 'Q3275451', 'methylbis(propan-2-yl){2-[(9H-xanthen-9-yl)carbonyloxy]ethyl}azanium', '2-PROPANAMINIUM, N-METHYL-N-(1-METHYLETHYL)-N-(2-((9H-XANTHEN-9- YLCARBONYL)OXY)ETHYL)', '2-PROPANAMINIUM, N-METHYL-N-(1-METHYLETHYL)-N-(2-((9H-XANTHEN-9-YLCARBONYL)OXY)ETHYL)', 'FT-0603371', '50-34-0', 'Propantheline (bromide)', 'PROPANTHELINE BROMIDE', 'Pro-Banthine', 'Neometantyl', 'Neopepulsan', '(2-Hydroxyethyl)diisopropylmethylammonium bromide xanthene-9-carboxylate', 'NSC-757294', 'MLS000028703', 'UX9Z118X9F', 'DTXSID2023519', '2-Propanaminium, N-methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-ylcarbonyl)oxy)ethyl)-, bromide', 'NCGC00094306-02', 'SMR000058661', 'DTXCID203519', 'CCRIS 6271', 'NCI-C56257', 'SR-01000003171', 'Propanthelini bromidum [INN-Latin]', 'EINECS 200-030-6', 'Bromuro de proantelina [INN-Spanish]', 'Bromure de propantheline [INN-French]', 'SC-3171', 'UNII-UX9Z118X9F', 'N-(2-(9H-xanthene-9-carbonyloxy)ethyl)-N-isopropyl-N-methylpropan-2-aminium bromide', 'Propantheline,(S)', 'N-methyl-N-(1-methylethyl)-N-{2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl}propan-2-aminium bromide', 'Prestwick_241', 'MFCD00050291', 'Propantheline bromide [USP:INN:BAN:JAN]', 'Opera_ID_1667', 'Diisopropyl(2-hydroxyethyl)methylammonium bromide xanthene-9-carboxylate', 'CHEMBL1240', 'Xanthene-9-carboxylic acid, ester with (2-hydroxyethyl)diisopropylmethylammonium bromide', 'REGID_for_CID_9279', 'SCHEMBL40291', 'MLS001076547', 'MLS001333690', 'SPECTRUM1500511', 'CHEBI:8482', 'HMS502I04', 'HMS1570F15', 'HMS1920L18', 'HMS2092C19', 'HMS2097F15', 'HMS2234M23', 'HMS3259E04', 'HMS3263K09', 'HMS3370N21', 'HMS3714F15', 'HMS3886K03', 'Pharmakon1600-01500511', 'PROPANTHELINE BROMIDE [MI]', 'PROPANTHELINE BROMIDE [INN]', 'PROPANTHELINE BROMIDE [JAN]', 'HY-B1188', 'Tox21_111265', 'Tox21_302331', 'Tox21_501014', 'CCG-39238', 'NSC757294', 'PROPANTHELINE BROMIDE [MART.]', 'AKOS015895527', 'Ammonium, diisopropyl(2-hydroxyethyl)methyl-, bromide, xanthene-9-carboxylate', 'PROPANTHELINE BROMIDE [USP-RS]', 'PROPANTHELINE BROMIDE [WHO-DD]', 'Tox21_111265_1', 'CS-4797', 'KS-1386', 'LP01014', 'NC00529', 'NSC 757294', 'Propantheline bromide (JP17/USP/INN)', 'NCGC00015854-10', 'NCGC00094306-01', 'NCGC00094306-03', 'NCGC00094306-04', 'NCGC00094306-05', 'NCGC00255145-01', 'NCGC00261699-01', '2-Propanaminium,N-methyl-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-,bromide', 'AC-13428', 'PROPANTHELINE BROMIDE [EP IMPURITY]', 'PROPANTHELINE BROMIDE [ORANGE BOOK]', 'DB-051756', 'PROPANTHELINE BROMIDE [USP IMPURITY]', 'EU-0101014', 'FT-0603218', 'PROPANTHELINE BROMIDE [USP MONOGRAPH]', 'Propantheline bromide, >=97% (TLC), powder', 'D00481', 'D82053', 'P 8891', 'A828073', 'SR-01000003171-2', 'SR-01000003171-4', 'SR-01000003171-7', 'W-105970', 'Q27291318', 'Propantheline bromide, United States Pharmacopeia (USP) Reference Standard', '(2-Hydroxyethyl)diisopropylmethylammonium bromide xanthene-9-carboxylate bromide', 'methyl-[2-[oxo(9H-xanthen-9-yl)methoxy]ethyl]-di(propan-2-yl)ammonium bromide', 'methyl-di(propan-2-yl)-[2-(9H-xanthen-9-ylcarbonyloxy)ethyl]azanium bromide', 'Propantheline Bromide, Pharmaceutical Secondary Standard; Certified Reference Material', '2-Propanaminium, N-methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-ylcarbonyl)oxy)ethyl)-, bromide (1:1)', 'N-ISOPROPYL-N-METHYL-N-(2-((9H-XANTHEN-9-YLCARBONYL)OXY)ETHYL)PROPAN-2-AMINIUM BROMIDE', 'propantheline', 'Propantheline (bromide)', '50-34-0']	368.22202	3.6965600000000025	positive	mcebio	pluskal_mce_1D2_M16_id
WHWZLSFABNNENI-UHFFFAOYSA-N	WHWZLSFABNNENI	NC1=NCC2c3ccccc3Cc3ccccc3N12	NC1=NCC2c3ccccc3Cc3ccccc3N12	epinastine	['epinastine', '80012-43-7', 'Epinastina', 'Epinastinum', '(+-)-Epinastine', 'Epinastinum [Latin]', 'Epinastina [Spanish]', 'Purivist', 'Epinastine [INN]', '(+/-)-Epinastine', '3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine', '9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine', 'UNII-Q13WX941EF', 'Epinastine (INN)', 'Q13WX941EF', 'CHEBI:51032', 'WAL-801', 'CHEMBL1106', 'DTXSID2048371', 'EC 616-785-3', 'Relestat', 'Epinastinum (Latin)', '9,13b-Dihydro-1H-dibenz(c,f)imidazo(1,5a)azepin-3-amin', '3-Amino-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepine', '1H-Dibenz(c,f)imidazo(1,5-a)azepin-3-amino, 9,13b-dihydro-', 'Epinastinehydrochloride', '2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine', 'WAL 801', '9,13B-DIHYDRO-1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPIN-3-AMINE', 'Purivist (TN)', 'Epinastine [INN:BAN]', 'NCGC00165791-02', 'Epinastin', '1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro-', '9,13b-Dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3-amine', '9,13b-dihydro-1H-dibenzo(c,f)imidazo(1,5-a)azepin-3-amine', '3-amino-9,13b-dihydro-1H-benz(c,f)imidazo(1,5a)azepine', '1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPIN-3-AMINE, 9,13B-DIHYDRO-', 'EPINASTINE [MI]', 'EPINASTINE [VANDF]', 'EPINASTINE [WHO-DD]', 'SCHEMBL18794', 'GTPL7176', 'DTXCID8028345', 'R06AX24', 'S01GX10', '9,13b-Dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3- amine', 'AMY33372', 'BCP28446', 'EX-A4762', 'HY-B0640', 'BDBM50131441', 'MFCD00865648', 'AKOS015895203', 'DB00751', 'SDCCGSBI-0633722.P001', 'MRF-0000757', 'NCGC00165791-01', 'NCGC00165791-03', 'NCGC00165791-11', 'AC-24691', 'AS-12835', 'NS00005464', 'D07900', 'A917968', 'EN300-18166758', 'L000716', 'Q632405', '2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine', 'Elestat', 'FT-0630877', 'WAL801', 'epinastine', 'Epinastine', '80012-43-7']	249.126597	1.92206	positive	mcebio	pluskal_mce_1D2_M17_id
BVXLAHSJXXSWFF-KEKPKEOLSA-N	BVXLAHSJXXSWFF	Cc1c(NC(=O)c2cc3c(cc2)C2(Cc4ccccc4)CCC(OP(=O)(O)O)(C(F)(F)F)CC2CC3)cccn1	Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1	Fosdagrocorat	['Fosdagrocorat', '1044535-58-1', 'PF-04171327', 'HPI19004QS', '[(2R,4aS,10aR)-4a-benzyl-7-[(2-methylpyridin-3-yl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] dihydrogen phosphate', '(2R,4aS,10aR)-4a-Benzyl-7-((2-methylpyridin-3-yl)carbamoyl)-2-(trifluoromethyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl dihydrogen phosphate', '2-Phenanthrenecarboxamide, 4b,5,6,7,8,8a,9,10-octahydro-N-(2-methyl-3-pyridinyl)-4b-(phenylmethyl)-7-(phosphonooxy)-7-(trifluoromethyl)-, (4bS,7R,8aR)-', 'Fosdagrocorat [USAN:INN]', 'UNII-HPI19004QS', '(2R,4aS,10aR)-4a-Benzyl-7-[(2-methylpyridin-3-yl)carbamoyl]-2-(trifluoromethyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl dihydrogen phosphate', 'Fosdagrocorat [USAN]', 'PF 04171327', 'FOSDAGROCORAT [INN]', 'Fosdagrocorat (USAN/INN)', 'FOSDAGROCORAT [WHO-DD]', 'GTPL9649', 'SCHEMBL1707427', 'CHEMBL3137316', 'US8901310, Example 2', 'BVXLAHSJXXSWFF-KEKPKEOLSA-N', 'BDBM140010', 'DTXSID301100531', 'AKOS040741761', 'DB12198', 'HY-16722', 'CS-0012322', 'NS00073322', 'D10634', 'G14501', 'Q27280043', 'Fosdagrocorat', 'Fosdagrocorat', '1044535-58-1']	574.184443	5.625360000000006	both	mcebio	pluskal_mce_1D2_M17_id
KFSKTWYDIHJITF-UHFFFAOYSA-N	KFSKTWYDIHJITF	CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN	CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN	GNF179	['GNF179', '1261114-01-5', 'GNF-179', '2-amino-1-(3-((4-chlorophenyl)amino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)ethanone', 'CHEMBL2431809', 'GNF 179', 'Ethanone, 2-amino-1-[3-[(4-chlorophenyl)amino]-2-(4-fluorophenyl)-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]-', 'SCHEMBL1049907', 'TQR0231', 'BCP14707', 'EX-A2881', 'BDBM50493434', 'MFCD28167758', 'AKOS030632715', 'HY-15975', 'MS-27564', 'F53308', 'A908505', '2-Amino-1-(3-((4-chlorophenyl)amino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)ethan-1-one', '2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethanone', '2-Amino-1-[3-[(4-chlorophenyl)amino]-2-(4-fluorophenyl)-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone', '2-AMINO-1-{3-[(4-CHLOROPHENYL)AMINO]-2-(4-FLUOROPHENYL)-8,8-DIMETHYL-5H,6H-IMIDAZO[1,2-A]PYRAZIN-7-YL}ETHANONE', 'GNF179', 'GNF179', '1261114-01-5']	427.157516	2.9262500000000014	both	mcebio	pluskal_mce_1D2_M17_id
RSZDAYHEZSRVHS-UHFFFAOYSA-N	RSZDAYHEZSRVHS	COc1c(CC=C(C)C)cc2ccc(=O)oc2c1	COc1c(CC=C(C)C)cc2ccc(=O)oc2c1	Suberosin	['Suberosin', '581-31-7', '7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one', 'Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-', '2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-', 'NSC31869', 'CHEMBL1928409', 'CHEBI:69041', '7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one', '2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)- (9CI)', 'NSC 31869', '7-methoxy-6-prenylcoumarin', 'MEGxp0_001424', 'SCHEMBL6273982', 'ACon1_000574', 'DTXSID20206820', 'RSZDAYHEZSRVHS-UHFFFAOYSA-N', 'HY-N1196', 'BDBM50361375', 'NSC-31869', 'AKOS028108564', 'AC-34687', 'MS-23456', 'NCI60_002737', 'CS-0016488', 'NS00067891', 'G12485', 'Q27137382', '7-Methoxy-6-(3-methyl-2-butenyl)-2H-chromen-2-one #', '7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one', 'FT-0777160', 'Suberosin', 'Suberosin', '581-31-7']	244.109944	3.2646500000000023	positive	mcebio	pluskal_mce_1D2_M17_id
PNSFNXURLSDVRV-UHFFFAOYSA-N	PNSFNXURLSDVRV	CC(C)Oc1ccc(C(=O)Nc2nc3c(CN(C(=O)OC(C)(C)C)CC3)s2)cc1	CC(C)Oc1ccc(C(=O)Nc2nc3c(CN(C(=O)OC(C)(C)C)CC3)s2)cc1	autogramin-2	['autogramin-2', '2375541-45-8', 'tert-butyl 2-(4-isopropoxybenzamido)-6,7-dihydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate', 'Autogramin 2', 'EX-A3461', 'AKOS037652286', 'BA171490', 'HY-128340', 'CS-0099025', 'E85195', 'Z271077304', 'tert-butyl 2-(4-isopropoxybenzamido)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate', 'tert-butyl 2-[(4-propan-2-yloxybenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate', 'autogramin-2', 'Autogramin-2', '2375541-45-8']	417.172227	3.468650000000002	both	mcebio	pluskal_mce_1D2_M17_id
ZBVKEHDGYSLCCC-UHFFFAOYSA-N	ZBVKEHDGYSLCCC	CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O	CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O	SERATRODAST	['SERATRODAST', '112665-43-7', 'Bronica', '7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid', 'Abbott 73001', 'AA-2414', 'ABT-001', 'Abbott-73001', 'AA 2414', '103185-78-0', '(+-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid', 'A-73001', 'NSC-759640', 'DTXSID4021397', '4U58JM421N', 'MFCD00875701', 'NCGC00181296-01', 'Seratrodast [USAN:INN]', 'DTXCID201397', 'ABT 001', 'Bronica (TN)', 'CCRIS 8939', 'CAS-112665-43-7', 'A 73001', 'UNII-4U58JM421N', 'Seratrodast (JAN/USAN/INN)', '(+/-)-2,4,5-Trimethyl-3,6-dioxo-zeta-phenyl-1,4-cyclohexadiene-1-heptanoic acid', 'Seratrodast- Bio-X', 'SERATRODAST [MI]', 'SERATRODAST [INN]', 'SERATRODAST [JAN]', 'SERATRODAST [USAN]', '(+/-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic Acid', '7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)heptanoic acid', '(+-)-2,4,5-Trimethyl-3,6-dioxo-zeta-phenyl-1,4-cyclohexadiene-1-heptanoic acid', 'Benzeneheptanoic acid, zeta-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (+-)-', 'SERATRODAST [MART.]', 'SCHEMBL98402', 'SERATRODAST [WHO-DD]', 'MLS006012011', 'CHEBI:32126', 'Seratrodast, >=98% (HPLC)', 'ZBVKEHDGYSLCCC-UHFFFAOYSA-N', 'HMS3264K16', 'HMS3748I13', 'Pharmakon1600-01502336', 'BCP08860', 'HY-B0774', 'Tox21_112774', 'NSC759640', 's2072', 'STL556121', 'AKOS015911825', 'Seratrodast(AA-2414, ABT-001)', 'Tox21_112774_1', 'CCG-207903', 'DB06739', 'NSC 759640', '7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1-cyclohexa-1,4-dienyl)heptanoic acid', 'NCGC00181296-02', 'AS-12945', 'BS164397', 'SMR002530529', 'D01123', 'AB01563274_01', 'A802627', 'L001973', 'SR-01000944172', 'J-002813', 'Q7452735', 'SR-01000944172-1', '6-(6-Carboxy-1-phenylhexyl)-2,3,5-trimethylbenzoquinone', '7-(3,5,6-trimethyl-1,4-benzoquinone-2-yl)-7-phenylheptanoic acid', '7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)heptanoic acid', '(+/-)-2,4,5-TRIMETHYL-3,6-DIOXO-.ZETA.-PHENYL-1,4-CYCLOHEXADIENE-1-HEPTANOIC ACID', '7-phenyl-7-[2,4,5-trimethyl-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]heptanoic acid', 'Benzeneoctanoic acid,H-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-', '103186-19-2', 'BENZENEHEPTANOIC ACID, .ZETA.-(2,4,5-TRIMETHYL-3,6-DIOXO-1,4-CYCLOHEXADIEN-1-YL)-, (+/-)-', '7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid', 'ACT02647', 'FT-0631064', '7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadienyl)heptanoic acid', 'SERATRODAST', 'Seratrodast', '112665-43-7']	354.183109	4.555290000000004	missing	mcebio	pluskal_mce_1D2_M17_id
IEFFSHLHNYVSEF-UHFFFAOYSA-N	IEFFSHLHNYVSEF	CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1	CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1	CLK-IN-T3	['CLK-IN-T3', '2109805-56-1', 'T3-CLK', '4-(2-Methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl)-N-(6-(pyridin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide', '4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide', '4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[6-(pyridin-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide', '4-(2-Methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl)- N-(6-(pyridin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide', 'CLK inhibitor T3?', 'CHEMBL4531334', 'SCHEMBL24317657', 'EX-A5060', 'BDBM50592246', 'NSC819187', 'AKOS032953990', 'NSC-819187', 'VC-5561', 'MS-28978', 'HY-115470', 'CS-0087015', 'G16348', 'EN300-1588691', 'Z3006151376', 'N-(6-(pyridin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide', '4-(2-Methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl)-', 'CLK-IN-T3', 'CLK-IN-T3', '2109805-56-1']	482.243024	2.61594	positive	mcebio	pluskal_mce_1D2_M17_id
VQJHOPSWBGJHQS-UHFFFAOYSA-N	VQJHOPSWBGJHQS	Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1	Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1	METOPRINE	"['METOPRINE', '7761-45-7', 'Methodichlorophen', 'DDMP', '5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE', 'Metoprine [USAN]', 'NSC-19494', 'TCMDC-123931', 'BW-197U', 'SK 5265', 'U 197', '5-(3,4-Dichlorophenyl)-6-methyl-2,4-pyrimidinediamine', 'NSC7364', 'U-197', 'Metoprine (USAN)', '2,4-Pyrimidinediamine, 5-(3,4-dichlorophenyl)-6-methyl-', ""2,4-Diamino-5-(3',4'-dichlorophenyl)-6-methyl pyrimidine"", '2,4-Diamino-5-(3,4-dichlorophenyl)-6-methylpyrimidine', 'NSC-7364', 'BW50197', 'MLS002701892', '2L9RKX796Q', 'CHEMBL264373', 'DTXSID0057831', 'BW 197U', 'BW 197 U', 'NSC19494', 'BW 50197', '2,4-dichlorophenyl)-6-methylpyrimidine', '2, 5-(3,4-dichlorophenyl)-6-methyl-', 'C11H10Cl2N4', 'WLN: T6N CNJ BZ DZ ER CG DG& F1', 'BW 50-197', 'NSC 7364', 'NSC 19494', 'Pyrimidine,4-diamino-5-(3,4-dichlorophenyl)-6-methyl-', 'BRN 0223622', 'UNII-2L9RKX796Q', '5-(3,4-Dichlorphenyl)-6-methyl-2,4-pyrimidindiamin', 'AI3-26402', '2aov', 'Pyrimidine, 2,4-diamino-5-(3,4-dichlorophenyl)-6-methyl-', 'NCIMech_000234', 'METOPRINE [WHO-DD]', 'Neuro_000005', 'SCHEMBL3681', 'GTPL7412', 'DTXCID1031620', 'SCHEMBL21068061', '5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine', 'METOPRINE; METHODICHLOROPHEN', 'Tox21_113755', 'BDBM50059956', 'CCG-35473', 'MFCD00866407', 'AKOS015994567', 'DB04655', 'ES-0012', 'NCGC00253626-01', 'C2M', 'NCI60_041610', 'SMR001565478', 'CAS-7761-45-7', 'HY-129441', 'CS-0105542', 'FT-0672389', 'NS00068079', '197U50', 'A21316', 'D00309', 'EN300-1722060', 'Q27085870', '5-(3,4-Dichloro-phenyl)-6-methyl-pyrimidine-2,4-diamine', 'DDMP5-(3,4-Dichloro-phenyl)-6-methyl-pyrimidine-2,4-diamine', '5-(3,4-Dichloro-phenyl)-6-methyl-pyrimidine-2,4-diamine(Metoprine)', 'DB-087950', 'METOPRINE', 'Metoprine', '7761-45-7']"	268.028252	1.72727	positive	mcebio	pluskal_mce_1D2_M17_id
IGGUPRCHHJZPBS-UHFFFAOYSA-N	IGGUPRCHHJZPBS	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	NONACOSANE	['NONACOSANE', 'n-Nonacosane', '630-03-5', 'UNII-IGL1697BK1', 'CHEBI:7613', 'IGL1697BK1', 'EINECS 211-126-2', 'CELIDONIOL, DEOXY-', 'AI3-36284', 'DTXSID2060884', 'HSDB 8359', 'MFCD00009356', 'Octacosane, methyl-', 'CH3-(CH2)27-CH3', 'CH3-[CH2]27-CH3', 'Nonacosane -', 'Nonacosane, 99%', 'Nonacosane, analytical standard', 'CHEMBL428955', 'DTXCID8043602', 'HY-N5127', 'LMFA11000005', 'N-C-29', 'AKOS015902539', 'AS-56220', 'DB-054368', 'CS-0032473', 'N0167', 'NS00010790', 'C08384', 'P50001', 'N-BOC-4-NITRO-L-PHENYLALANINE-T-BUTYLESTER', 'Q151038', 'Nonacosane; Celidoniol, deoxy- (7CI); n-Nonacosane', 'DC7C60EC-A78D-4260-BEE6-9249D1D69C33', 'FT-0632673', 'NONACOSANE', 'Nonacosane', '630-03-5']	408.469502	11.558899999999984	missing	mcebio	pluskal_mce_1D2_M17_id
XLGQSYUNOIJBNR-UHFFFAOYSA-N	XLGQSYUNOIJBNR	O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1	O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1	Vonafexor	['Vonafexor', '1192171-69-9', 'Vonafexor [INN]', 'XG6DG6A1UN', 'EYP001', 'Vonafexor(PLX007,EYP-001)', '4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid', '4-Chloro-5-(4-((2,6-dichlorophenyl)sulfonyl)piperazin-1-yl)benzofuran-2-carboxylic acid', '2-Benzofurancarboxylic acid, 4-chloro-5-(4-((2,6-dichlorophenyl)sulfonyl)-1-piperazinyl)-', 'UNII-XG6DG6A1UN', 'eyp-001', 'VONAFEXOR [WHO-DD]', 'SCHEMBL1893285', 'YP001', 'BCP33693', 'EX-A4037', 'AKOS040759412', 'EYP001;EYP 001;EYP-001', 'AC-36482', 'MS-29108', 'HY-109197', 'CS-0119143', 'F94108', '4-chloro-5-[4-(2,6-dichlorobenzenesulfonyl)piperazin-1-yl]-1-benzofuran-2-carboxylic acid', '2156704-25-3', 'pxl007', 'PLX007', 'Vonafexor', 'Vonafexor', '1192171-69-9']	487.976726	3.630350000000002	both	mcebio	pluskal_mce_1D2_M17_id
QELDJEKNFOQJOY-ZDUSSCGKSA-N	QELDJEKNFOQJOY	COc1c(O)c2c(cc1)CC1c3c(cc(OC)c(OC)c-23)CCN1C	COc1c(O)c2c(cc1)C[C@H]1c3c(cc(OC)c(OC)c-23)CCN1C	Isocorydine	['Isocorydine', '475-67-2', '(+)-Isocorydine', 'Artabotrin', 'Luteanin', 'Uzokoridin', '(+)-isocorynoline', 'd-Isocorydine', 'L-(+)-Isocorydine', 'S-(+)-Isocorydine', 'Lindcarpine, N,O-dimethyl-', 'Artabotrine', 'Isocorydine (+)', 'Aporphin-11-ol, 1,2,10-trimethoxy-', 'S-ISOCORYDINE (+)', 'Luteanine (aporphine)', '(+)-(S)-Isocorydine', '(S)-(+)-Isocorydine', '(S)-isocorydine', 'UNII-3B5E87JEOX', '3B5E87JEOX', 'NSC 32979', 'NSC 645316', 'Isocorydine hydrochloride', 'BRN 0094792', 'ISOCORYDINE, (+)-', '4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)-', 'CHEBI:6000', 'CHEMBL489525', '6aalpha-Aporphin-11-ol, 1,2,10-trimethoxy-', '5-21-06-00132 (Beilstein Handbook Reference)', 'NSC-32979', '6a-alpha-APORPHIN-11-OL, 1,2,10-TRIMETHOXY-', 'NSC-645316', '(S)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol', '4H-Dibenzo[de,g]quinolin-11-ol,5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (6aS)-', 'Luteanine (VAN)', '(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol', '4H-DIBENZO(DE,G)QUINOLIN-11-OL, 5,6,6A,7-TETRAHYDRO-1,2,10-TRIMETHOXY-6-METHYL-, (6AS)-', 'SR-01000841246', 'S-Artabotrine', 'NSC645316', 'S-Luteanine', '(+)-Isocorydin', 'Prestwick_281', 'Spectrum_001207', 'SpecPlus_000517', 'ISOCORYDINE [MI]', 'Prestwick0_000597', 'Prestwick1_000597', 'Prestwick2_000597', 'Prestwick3_000597', 'Spectrum2_000566', 'Spectrum3_000717', 'Spectrum4_001699', 'Spectrum5_000378', 'BSPBio_000474', 'BSPBio_002533', 'KBioGR_001998', 'KBioSS_001687', 'MLS002153898', 'DivK1c_006613', 'SCHEMBL679908', 'SPECTRUM1500860', 'SPBio_000352', 'SPBio_002693', 'BPBio1_000522', 'KBio1_001557', 'KBio2_001687', 'KBio2_004255', 'KBio2_006823', 'KBio3_001753', '4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (+-)', 'DTXSID201023580', 'HMS1569H16', 'HMS1921K18', 'HMS2096H16', 'HMS2230M17', 'HMS3886N20', 'HY-N2591', 'TNP00260', 'BDBM50250273', 'CCG-38732', 's9258', 'STL565301', 'AKOS015896784', 'SDCCGMLS-0066694.P001', 'NCGC00016453-01', 'NCGC00016453-02', 'NCGC00016453-03', 'NCGC00016453-04', 'NCGC00016453-05', 'NCGC00016453-08', 'NCGC00142508-01', 'NCGC00178615-01', 'NCGC00178615-02', 'AC-35030', 'CAS-475-67-2', 'MS-25214', 'SMR001233247', 'CS-0022943', 'NS00067011', '1,2,10-Trimethoxy-6a-alpha-Aporphin-11-ol', 'C09549', 'I-7850', 'A902020', 'SR-01000841246-3', 'SR-01000841246-4', 'BRD-K37049577-001-05-1', 'BRD-K37049577-001-08-5', 'Q27106973', '6A-.ALPHA.-APORPHIN-11-OL, 1,2,10-TRIMETHOXY-', '(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol hydrochloride', '(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol', 'S-Isocorydine(+)', 'MFCD00075905', 'Isocorydine', 'Isocorydine', '475-67-2']	341.162708	0.7763099999999998	positive	mcebio	pluskal_mce_1D2_M18_id
GMTJIWUFFXGFHH-WPAOEJHSSA-N	GMTJIWUFFXGFHH	CC1CC2C(=O)C=C3OCOC34Oc3cc5c(cc3C(C1C)C24)OCO5	C[C@@H]1[C@H]2c3cc4c(cc3O[C@@]35OCOC3=CC(=O)[C@H](C[C@H]1C)[C@@H]25)OCO4	sauchinone	"['sauchinone', '177931-17-8', '(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one', ""(5aR,5a1R,7R,8S,8aR,14aS)-7,8-Dimethyl-5a,5a1,6,7,8,8a-hexahydro-5H-benzo[kl]bis([1,3]dioxolo)[4,5-b:4',5'-g]xanthen-5-one"", 'CHEMBL520054', 'SCHEMBL1498622', 'DTXSID701318550', 'HY-N0613', 'MFCD08702698', 's9406', 'AKOS030631736', 'CCG-268111', 'AC-34741', 'AS-77171', '1ST158028', 'CS-0009611', 'J-011331', '(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.0(1),(1)?.0(3),(1)(1).0?,?.0(1)?,(2)(3)]tricosa-3(11),4,9,18-tetraen-17-one', ""(5aR,7R,8S,8aR,14aS,14bR)-7,8-Dimethyl-5a,6,7,8,8a,14b-hexahydro- 5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4\\',5\\'-g]xanthen-5-one"", 'sauchinone', 'Sauchinone', '177931-17-8']"	356.125988	1.52486	missing	mcebio	pluskal_mce_1D2_M18_id
OHOBPOYHROOXEI-JWMUNMLDSA-N	OHOBPOYHROOXEI	CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	kaempferol 3-neohesperidoside	['kaempferol 3-neohesperidoside', '32602-81-6', 'kaempferol 3-O-neohesperidoside', 'Kaempferol-3-O-glucorhamnoside', '3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one', '3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', '40437-72-7', 'CHEMBL442988', 'Kaempferol-3-O-neohesperidoside', 'CHEBI:185334', 'DTXSID201304657', 's3278', 's5468', 'AKOS037514501', 'CCG-270175', 'Kaempferol-3-O-glucorhamnoside - 65%', 'MS-30567', 'XK175326', 'XK175847', 'HY-107207', 'CS-0027642', 'Q63398320', '3-{[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]OXY}-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)CHROMEN-4-ONE', 'kaempferol 3-neohesperidoside', 'Kaempferol 3-neohesperidoside', '32602-81-6']	594.15847	-3.150889999999999	both	mcebio	pluskal_mce_1D2_M18_id
MXWJVTOOROXGIU-UHFFFAOYSA-N	MXWJVTOOROXGIU	CCNc1nc(NC(C)C)nc(Cl)n1	CCNc1nc(NC(C)C)nc(Cl)n1	atrazine	"['atrazine', '1912-24-9', 'Gesaprim', 'Atranex', 'Oleogesaprim', 'Atazinax', 'Atrasine', 'Chromozin', 'Gesoprim', 'Hungazin', 'Strazine', 'Aatrex', 'Aktikon', 'Argezin', 'Atrazin', 'Cyazin', 'Inakor', 'Pitezin', 'Primaze', 'Radazin', 'Vectal', 'Zeazin', 'Zeazine', 'Wonuk', 'Cekuzina-T', 'Actinite PK', 'Aktinit A', 'Atratol A', 'Aktikon PK', 'Crisatrina', 'Crisazine', 'Weedex A', 'Akticon', 'Atrataf', 'Fenamin', 'Fenamine', 'Fenatrol', 'Griffex', 'Primatol', 'Radizin', 'Aatram', 'Atred', 'Atrex', 'Candex', 'Zeapos', 'Primatol A', 'Hungazin PK', 'Aatrex nine-O', 'Aktinit PK', 'Herbatoxol', 'Vectal SC', 'Atratol', 'Zeopos', 'Farmco atrazine', 'Aatrex 4L', 'Gesaprim 50', 'Triazine A 1294', 'Aatrex 80W', 'Azoprim', 'Gesaprin', 'Maizina', 'Radizine', 'Geigy 30,027', 'Shell atrazine herbicide', '2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine', 'Aneldazin', ""1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-"", ""6-Chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine"", '2-Chloro-4-ethylamino-6-isopropylamino-s-triazine', 'Aatrex 4LC', 'Hungazin (VAN)', '2-Chloro-4-ethylamineisopropylamine-s-triazine', 'Aatram 20G', 'Ceasin 50', 'Crisamina', 'Farmozine', 'Laddock', 'Mebazine', 'Zeaphos', 'Fogard', '2-Ethylamino-4-isopropylamino-6-chloro-s-triazine', 'A 361', 'Caswell No. 063', '102029-43-6', '1-Chloro-3-ethylamino-5-isopropylamino-s-triazine', 'Atrazine [ANSI:BSI:ISO]', 's-Triazine, 2-chloro-4-(ethylamino)-6-(isopropylamino)-', 'Atraflow', 'CCRIS 1025', 'HSDB 413', 'Primoleo', 'Attrex', 'Atraflow plus', 'DTXSID9020112', 'UNII-QJA9M5H4IM', 'G 30027', 'QJA9M5H4IM', 'Radazin T', '6-Chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine', 'Atrazine 4l', 'AI3-28244', 'Griffex 4l', '2-Chloro-4-(2-propylamino)-6-ethylamino-s-triazine', 'EINECS 217-617-8', 'Atrazine 80W', '1-Chloro-3-ethylamino-5-isopropylamino-2,4,6-triazine', 'Oleogesaprim 200', 'Azinotox 500', 'EPA Pesticide Chemical Code 080803', 'Gesaprim 500', 'NSC 163046', '2-Chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine', ""6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine"", 'BRN 0612020', 'CHEBI:15930', 's-Triazine, 2-chloro-4-ethylamino-6-isopropylamino-', '2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin', '2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE', 'NSC-163046', ""6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine"", 'DTXCID90112', '2-Chloro-4-(ethylamino)-6-(isopropylamino)-s-triazine', '2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE', '2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin [German]', '2-Aethylamino-4-isopropylamino-6-chlor-1,3,5-triazin [German]', 'EC 217-617-8', '2-chloro-4-ethylamino-6-isopropylamine-s-triazine', '2-Chloro-4-(ethylamino)-6-(isopropylamino)triazine', 'Atrazine 100 microg/mL in Toluene', ""1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)- (9CI)"", 'Atrazine 200 microg/mL in Methanol', 'Atrazine 1000 microg/mL in Acetone', 'MFCD00041810', 'Atrazine 10 microg/mL in Cyclohexane', '2-Aethylamino-4-isopropylamino-6-chlor-1,3,5-triazin', 'Atrazine 10 microg/mL in Acetonitrile', '1-Chloro-3-(ethylamino)-5-(isopropylamino)-s-triazine', '2-Chloro-4-(2-propylamino)-6-(ethylamino)-s-triazine', '6-Chloro-4-(ethylamino)-2-(isopropylamino)-s-triazine', 'Atrazine 100 microg/mL in Acetonitrile', 'ATRAZINE (IARC)', 'ATRAZINE [IARC]', '1,3,5-Triazine-2,4-diamine, 6-chloro-N2-ethyl-N4-(1-methylethyl)-', '6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine', 'G-30027', 'Atrazine (ANSI:BSI:ISO)', 'Atrazine, analytical standard', '2-chloro-4-ethyl-amino-6-isopropylamino-s-triazine', '1-Chloro-3-(ethylamino)-5-(isopropylamino)-2,4,6-triazine', 'Gesamprim', '6-chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine', '6-CHLORO-N(SUP 2)-ETHYL-N(SUP 4)-ISOPROPYL-1,3,5-TRIAZINE-2,4-DIAMINE', 'Atrazine [ISO]', 'SMR000255992', 'Atranex 80WP', 'Azoprim 50', 'CAS-1912-24-9', 'Zeapho', 'Fermco atrazine', 'Primitol A', '6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine', 'Atrazine (unlabeled)', 'GESAPRIM L', 'NU-TRAZINE', 'AATREX HERBICIDE', 'ZEALIN L', 'Spectrum_001821', 'ATRAZINE [HSDB]', 'SpecPlus_000422', '6-Chloro-N4-ethyl-N2-isopropyl-1,3,5-triazine-2,4-diamine', 'isopropylamino-s-triazine', 'ATRAZINE [MI]', 'Spectrum2_001880', 'Spectrum3_000821', 'Spectrum4_000661', 'Spectrum5_001954', 'bmse000835', 'Oprea1_839865', 'SCHEMBL36936', 'BSPBio_002341', 'KBioGR_001061', 'KBioSS_002326', 'SPECTRUM330029', 'MLS000389718', 'MLS001055469', 'BIDD:ER0403', 'CHEMBL15063', 'DivK1c_006518', 'SPBio_001760', 'SCHEMBL21045984', '34B - WFD B', 'KBio1_001462', 'KBio2_002323', 'KBio2_004891', 'KBio2_007459', 'KBio3_001841', 'Atrazine 1000 ug/mL in Acetone', 'HMS2541C15', 'HMS3604N05', '2-CHLORO-4-ETHYLAMINO-6-', 'AM-2233-d5', 'BCP12774', 'HY-N7091', 'Tox21_201986', 'Tox21_301021', '6-Chloro-N2-ethyl-N4-(1-methylethyl)-1,3,5-triazine-2,4-diamine', 'CCG-39357', 'NSC163046', 's5171', 'STL115099', 'AKOS001023901', 'AM84660', 'DB07392', 'NCGC00090784-01', 'NCGC00090784-02', 'NCGC00090784-03', 'NCGC00090784-04', 'NCGC00090784-05', 'NCGC00090784-06', 'NCGC00090784-07', 'NCGC00090784-08', 'NCGC00090784-09', 'NCGC00090784-10', 'NCGC00254923-01', 'NCGC00259535-01', 'AC-12056', 'AS-13785', 'Chromozin, Oleogesaprim, Aktikon, Gesaprim', 'WLN: T6N CN ENJ BMY1&1 DM2 FG', 'Atrazine 2000 microg/mL in Dichloromethane', 'DB-044759', 'Atrazine, PESTANAL(R), analytical standard', 'CS-0077590', 'NS00000262', 'C06551', 'F21351', 'EN300-4252673', 'A813475', 'AG-668/02857017', 'Q408652', '2-Aethylamino-4-chlor-6-isopropylamino-1,5-triazin', 'J-012357', 'Atrazine, certified reference material, TraceCERT(R)', 'BRD-K45535217-001-02-2', 'Z56756996', '1-Chloro-3-(ethylamino)-5-(isopropylamino)-2,6-triazine', '2-Chloro-4-(ethylamino)-6-(isopropylamino)-1,5-triazine', ""1,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-"", '6-chloranyl-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine', ""6-CHLORO-N-ETHYL-N'-(1-METHYLETHYL)-1,3,5-TRIAZINE-2,4"", ""6-Chloro-N-ethyl-N'-(1-methylethyl)-1,5-triazine-2,4-diamine"", '6-chloro-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine', 'N-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-N-isopropylamine', '6-Chloro-N~2~-ethyl-N~4~-(propan-2-yl)-1,3,5-triazine-2,4-diamine', '6-chloro-4-N-ethyl-2-N-(propan-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine', '2-CHLORO-4-ETHYLAMINO-6-ISOPROPYLAMINO-sym-TRIAZINE', 'FT-0602866', 'FT-0662335', 'atrazine', 'Atrazine', '1912-24-9']"	215.093773	1.0158799999999997	positive	mcebio	pluskal_mce_1D2_M18_id
FVIGODVHAVLZOO-UHFFFAOYSA-N	FVIGODVHAVLZOO	CCOC(=S)SSC(=S)OCC	CCOC(=S)SSC(=S)OCC	Dixanthogen	"['Dixanthogen', '502-55-6', 'Auligen', 'Aulin', 'Aulinogen', 'Scabicidol', 'Bexide', 'Bisethylxanthogen', 'Diethyl dithiobis(thionoformate)', 'Diethyl dixanthogen', 'Xantoscabin', 'Galasan', 'Herbisan', 'Lenisarin', 'Silfasan', 'Dixan', 'K Preparation', 'Preparation K', 'BIS(ETHYLXANTHOGEN)', 'Diethyl xanthogenate', 'Skabilan', 'Diethylxanthogen disulfide', 'Diethyl dixanthogenate', 'Xanthogen, bis(ethyl-', 'Diethylxanthic disulfide', 'Bis(ethylxanthic)disulfide', 'Bisethylxanthogen disulfide', 'Ethylxanthogen disulfide', 'EXD', 'O,O-Diethyl dithiobis(thioformate)', 'Diethyldithiobis thionoformate', 'Diexanthogen', 'DIETHYLDIXANTHOGEN', 'Diethyldithio bis(thionoformate)', 'Herbisan 5', 'Dithiobis(thioformic acid) O,O-diethyl ester', 'Di-ethoxythiokarbonyl-disulfid', 'NSC 402561', 'Ethyl xanthogen disulfide', 'RN4CQ46FDM', 'Formic acid, dithiobis(thio-, O,O-diethyl ester', 'O,O-Diethyl ester of dithiobis(thioformic acid)', 'NSC-402561', 'Thioperoxydicarbonic acid (((HO)C(S)S)2), diethyl ester', 'DTXSID2041672', 'CHEBI:82241', 'O,O-Diethyl dithiobis[thioformate]', 'Bis[ethylxanthogen]', 'O-ethyl (ethoxycarbothioyldisulfanyl)methanethioate', 'Dixanthogen (INN)', 'NSC402561', 'Thioperoxydicarbonic acid, diethyl ester', 'NCGC00160587-01', 'Thioperoxydicarbonic acid ([(HO)C(S)]2S2), diethyl ester', 'DIXANTHOGEN [INN]', 'Herbisan #5', 'Antigal (VAN)', 'DTXCID0021672', 'Caswell No. 338', 'Thioperoxydicarbonic acid (((HO)C(S))2S2), diethyl ester', 'Dixanthogene', 'Dixanthogenum', 'Dixantogeno', 'Dixanthogen [INN:DCF]', ""Thioperoxydicarbonic acid (((HO)C(S))2S2), OC,OC'-diethyl ester"", 'Dixantogeno [INN-Latin]', '[[ethoxy(sulfanylidene)methyl]disulfanyl]methanethioic acid O-ethyl ester', 'Bis(ethylxanthic) disulfide', 'Dixanthogene [INN-French]', 'Dixanthogenum [INN-Latin]', 'CAS-502-55-6', 'Thioperoxydicarbonic acid diethyl ester', 'Ethylxanthic disulfide', 'Formic acid, dithiobis[thio-, O,O-diethyl ester', 'O,O-Diethyl ester of dithiobis[thioformic acid]', 'EINECS 207-944-4', 'UNII-RN4CQ46FDM', 'Di-ethoxythiokarbonyl-disulfid [Czech]', 'EPA Pesticide Chemical Code 086501', 'BRN 1781595', 'AI3-01649', 'BEXT (Salt/Mix)', 'Bisethylxanthic disulfide', 'DIXANTHOGEN [MI]', 'SCHEMBL37053', 'DIXANTHOGEN [WHO-DD]', '4-03-00-00416 (Beilstein Handbook Reference)', 'ethoxy[(ethoxymethanethioyl)disulfanyl]methanethione', 'WLN: SUYO2&SSYUS&O2', 'CHEMBL331743', 'Diethyl dithiobis(thiono formate)', 'HY-B1186', 'o,o-diethyl dithiobis-(thioformate)', 'Tox21_111916', 'Tox21_302227', 'DIETHYLDITHIOBIS(THIONOFORMATE)', 'AKOS024333295', 'CCG-213902', 'CS-4795', 'DB13712', 'NCGC00255506-01', 'MS-23434', 'DB-051741', 'O,O-DIETHYL DITHIOBIS(THIONOFORMATE)', 'NS00022244', 'C19120', 'D07366', 'F85253', ""1,1'-{Dithiobis[(thioxomethylene)oxy]}diethane"", 'AB01563210_01', 'Q-201494', 'Q5284770', 'FT-0603428', 'Dixanthogen', 'Dixanthogen', '502-55-6']"	241.956364	3.010600000000001	missing	mcebio	pluskal_mce_1D2_M18_id
NZYSZZDSYIBYLC-UHFFFAOYSA-N	NZYSZZDSYIBYLC	COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C	COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C	Glycycoumarin	['Glycycoumarin', '94805-82-0', '3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one', 'CWQ2B8G346', 'CHEBI:69087', '3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one', 'CHEMBL1223642', 'DTXSID20241630', '3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one', '2H-1-Benzopyran-2-one,3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-', 'Glycocoumarin - Glycyrrhiza uralensis (liquorice)', '2H-1-BENZOPYRAN-2-ONE, 3-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXY-6-(3-METHYL-2-BUTEN-1-YL)-', '3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one', 'UNII-CWQ2B8G346', 'SCHEMBL759406', 'DTXCID50164121', 'HY-N4113', 'BDBM50325943', 'LMPK12160018', 'Flavone base + 3O, 1MeO, 1Prenyl', 'AKOS026674269', 'MS-25897', 'XG170485', '1ST164092', 'CS-0032122', 'E80590', 'A934778', 'Q27137427', '3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI', 'Glycycoumarin3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one', 'Glycycoumarin', 'Glycycoumarin', '94805-82-0']	368.125988	2.2812	both	mcebio	pluskal_mce_1D2_M18_id
HHICWLZMNOCMIQ-UHFFFAOYSA-N	HHICWLZMNOCMIQ	CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1	CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1	UNC10217938A	['UNC10217938A', '1347749-97-6', 'Ethyl (8-((2-(dimethylamino)ethyl)amino)-2,3-diphenylpyrido[2,3-b]pyrazin-6-yl)carbamate', 'CHEMBL1926721', 'ethyl N-[8-[2-(dimethylamino)ethylamino]-2,3-diphenylpyrido[2,3-b]pyrazin-6-yl]carbamate', 'UNC7938', 'SCHEMBL17409934', 'BDBM50359409', 'AKOS040740491', 'MS-28327', 'HY-136151', 'CS-0120016', 'G16657', 'ethyl N-[8-(2-dimethylaminoethylamino)-2,3-diphenyl-pyrido[2,3-b]pyrazin-6-yl]carbamate', 'Ethyl(8-((2-(dimethylamino)ethyl)amino)-2,3-diphenylpyrido[2,3-b]pyrazin-6-yl)carbamate', 'ethyl N-(8-{[2-(dimethylamino)ethyl]amino}-2,3-diphenylpyrido[2,3-b]pyrazin-6-yl)carbamate', 'UNC10217938A', 'UNC10217938A', '1347749-97-6']	456.227374	2.9510200000000006	positive	mcebio	pluskal_mce_1D2_M18_id
JMFRWRFFLBVWSI-NSCUHMNNSA-N	JMFRWRFFLBVWSI	COc1c(O)ccc(C=CCO)c1	COc1c(O)ccc(/C=C/CO)c1	CONIFERYL ALCOHOL	['CONIFERYL ALCOHOL', '458-35-5', 'Coniferol', '32811-40-8', '4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol', '(E)-Coniferyl alcohol', 'trans-Coniferyl alcohol', 'gamma-Hydroxyisoeugenol', 'Coniferyl alcohol, E-', '4-Hydroxy-3-methoxycinnamic alcohol', '3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol', '4-(3-Hydroxy-1-propenyl)-2-methoxyphenol', '4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol', '(e)-coniferol', 'Coniferyl alcohol [MI]', '4-Hydroxy-3-methoxycinnamyl alcohol', 'UNII-E7SM92591P', 'trans-coniferol', 'CHEBI:17745', 'E7SM92591P', 'Coniferylic alcohol', 'E-Coniferyl alcohol', '4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol', '.gamma.-Hydroxyisoeugenol', '4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenol', 'MFCD00002922', '4-((1E)-3-Hydroxy-1-propenyl)-2-methoxyphenol', '4-[(1E)-3-Hydroxy-1-propenyl]-2-methoxyphenol', 'p-Hydroxy-m-methoxycinnamyl alcohol', '2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-', 'Phenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-', 'Phenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-, (E)-', '3-(4-Hydroxy-3-methoxyphenyl)allyl alcohol', 'EINECS 207-277-9', '2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl), (E)-', '4-((1E)-3-HYDROXY-1-PROPEN-1-YL)-2-METHOXYPHENOL', 'PHENOL, 4-((1E)-3-HYDROXY-1-PROPENYL)-2-METHOXY-', '2-PROPEN-1-OL, 3-(4-HYDROXY-3-METHOXYPHENYL)-, (E)-', '4-hydroxy-3-methoxy cinnamyl alcohol', '4-Hydroxy-3-methoxycinnamylic alcohol', 'AI3-36149', '4-[3-Hydroxy-1-propenyl]-2-methoxyphenol', 'Phenol, 4-(3-hydroxy-1-propen-1-yl)-2-methoxy-', '4-((1E)-3-hydroxyprop-1-en-1-yl)-2-methoxyphenol', 'DTXSID9060029', 'Coniferyl?alcohol', 'CONIFERYL-ALCOHOL', 'Coniferyl Alcohol1512', 'epsilon-coniferyl alcohol', '4-(3-hydroxyprop-1-enyl)-2-methoxyphenol', 'Coniferyl alcohol, 98%', 'Coniferyl Alcohol Phenolic', 'bmse000602', 'bmse010248', 'bmse010285', 'Epitope ID:116871', '(E)-4-(3-hydroxyprop-1-enyl)-2-methoxyphenol', 'SCHEMBL177683', 'CHEMBL501870', 'DTXCID7040447', 'DTXSID50186489', '4e70', 'HY-N4283', 'AKOS005258118', 'PS-4366', 'AC-34753', 'DB-342518', '4-(3-hydroxy-1-propenyl)-2-methoxy-Phenol', 'CS-0032634', 'NS00031560', 'S6429', 'C00590', 'D93191', 'EN300-1857771', 'EN300-6472482', '(E)-4-(3 -hydroxyprop-1-enyl)-2-methoxyphenol', '4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenol', 'A826901', 'Q418993', '(E) 3-(4-hydroxy-3-methoxyphenyl)-2-Propen-1-ol', '(E)-4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenol', 'F8420572-6986-4EF3-917B-3298FD384F2C', 'CONIFERYL ALCOHOL', 'Coniferyl alcohol', '458-35-5']	180.078644	0.4267699999999999	missing	mcebio	pluskal_mce_1D2_M18_id
CGIBCVBDFUTMPT-RMKNXTFCSA-N	CGIBCVBDFUTMPT	COc1ccc(C=CC(=O)c2c(O)cc(OC)cc2OC)cc1	COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1	Flavokawain A	"['Flavokawain A', '3420-72-2', ""2'-Hydroxy-4,4',6'-trimethoxychalcone"", '37951-13-6', 'flavokavin A', '(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one', '64680-84-8', 'Flavokavain A', 'FLAVOKAVAIN A(P)', '1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one', '4-Methoxyflavokawain B', '8OM2XZ2ZM3', 'MLS002608040', '(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one', '(2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one', '2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-, (2E)-', 'UNII-8OM2XZ2ZM3', 'CHEMBL243829', 'SCHEMBL2289181', 'SCHEMBL2289188', 'CGIBCVBDFUTMPT-RMKNXTFCSA-N', 'CHEBI:157725', 'DTXSID601317535', 'HY-N2420', 'NSC37445', 'BDBM50360495', 'MFCD00017174', 'NSC-37445', 's5600', '(E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one', 'AKOS015915333', 'CCG-267628', 'AS-72376', 'SMR001490973', 'CS-0022627', ""2'-Hydroxy-4,4',6'-trimethoxychalcone, 98%"", 'A875070', 'J-019499', 'Q5458164', '2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-', '(E)-Flavokawain A', 'Flavokawain A', '(E)-Flavokawain A', '37951-13-6']"	314.115424	1.35504	positive	mcebio	pluskal_mce_1D2_M18_id
PKOROKYRNIDSPX-UHFFFAOYSA-N	PKOROKYRNIDSPX	Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1	Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1	TrkA-IN-1	['TrkA-IN-1', '1680179-43-4', '1-(9~{h}-Fluoren-9-Yl)-3-(2-Methyl-4-Phenyl-Pyrimidin-5-Yl)urea', 'CHEMBL4468886', '1-(9H-fluoren-9-yl)-3-(2-methyl-4-phenylpyrimidin-5-yl)urea', 'SCHEMBL16585288', 'EX-A8678', 'BDBM50507490', 'AKOS040740456', 'MS-26565', 'HY-129634', 'CS-0107061', 'G17132', '6UE', 'TrkA-IN-1', 'TrkA-IN-1', '1680179-43-4']	392.163711	4.038740000000002	both	mcebio	pluskal_mce_1D2_M18_id
JNNXERNBPXXNLK-WOJGMQOQSA-N	JNNXERNBPXXNLK	CC(=NNc1nc2ccccc2n1C)c1ccccn1	C/C(=N\Nc1nc2ccccc2n1C)c1ccccn1	SI-2	['SI-2', '380537-35-9', '223788-33-8', '(E)-SI-2', '1-Methyl-N-[(E)-1-pyridin-2-ylethylideneamino]benzimidazol-2-amine', '1-Methyl-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazineyl)-1H-benzo[d]imidazole', 'CHEMBL4868447', 'SCHEMBL17985743', 'AKOS040749496', 'AKOS040759987', 'SI-2, >=98% (HPLC)', 'TS-08631', 'HY-121582', 'CS-0082777', '(1e)-1-pyridin-2-ylethanone (1-methyl-1h-benzimidazol-2-yl)hydrazone', '(E)-1-Methyl-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazineyl)-1H-benzo[d]imidazole', '2H-Benzimidazol-2-one, 1,3-dihydro-1-methyl-, [(2E)-1-(2-pyridinyl)ethylidene]hydrazone (9CI)EPH 116', '1992052-49-9', 'SI-2 (hydrochloride)', 'AKOS027470326', 'HY-101447A', 'MS-24351', 'CS-0090233', '1-Methyl-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazineyl)-1H-benzo[d]imidazole hydrochloride', 'EPH 116 (hydrochloride)', 'SI-2', 'SI-2 (hydrochloride)', '1992052-49-9']	265.132745	1.94066	missing	mcebio	pluskal_mce_1D2_M19_id
VVZJFICTTKPNCK-KVDBUQHUSA-N	VVZJFICTTKPNCK	O=C1NN(c2ccccc2)C(=O)C1=CC=Cc1ccccc1Cl	O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl	CPYPP	['CPYPP', '310460-39-0', '4-(3-(2-Chlorophenyl)allylidene)-1-phenylpyrazolidine-3,5-dione', '4-[3-(2-Chlorophenyl)-2-propen-1-ylidene]-1-phenyl-3,5-pyrazolidinedione', 'CHEMBL4062983', 'SCHEMBL13977765', 'EX-A3631', 'MFCD00980987', 'STK751810', 'AKOS000518577', '(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione', 'BS-46532', 'HY-110100', 'CS-0032953', 'A935309', '(4E)-4-[(2E)-3-(2-chlorophenyl)prop-2-en-1-ylidene]-1-phenylpyrazolidine-3,5-dione', 'CPYPP', 'CPYPP', '310460-39-0']	324.066555	2.922280000000001	both	mcebio	pluskal_mce_1D2_M19_id
SEJLPXCPMNSRAM-GOSISDBHSA-N	SEJLPXCPMNSRAM	CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Tirabrutinib	['Tirabrutinib', 'ONO-4059', '1351636-18-4', 'GS-4059', 'ONO-4059(Free base)', 'Tirabrutinib [INN]', 'Tirabrutinib free base', 'LXG44NDL2T', 'Btk Kinase inhibitor', 'UNII-LXG44NDL2T', 'ONO4059', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', '1351636-18-4 (free base)', 'Velexbru', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one', '6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one', '6-Amino-9-((3R)-1-(2-butynoyl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', '8H-Purin-8-one,6-amino-7,9-dihydro-9-((3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)', 'TIRABRUTINIB [USAN]', 'ONO-4059(Tirabrutinib)', 'TIRABRUTINIB [WHO-DD]', 'GTPL9265', 'CHEMBL4071161', 'SCHEMBL14798454', 'BDBM194087', '6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-8,9-dihydro-7H-purin-8-one', 'EX-A2358', 'GS4059', 'NSC797933', 'NSC800995', 'AKOS030526437', 'CS-5676', 'DB15227', 'NSC-797933', 'NSC-800995', 'ONO-4059; Tirabrutinib; GS-4059', '6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', 'AC-33638', 'AS-57314', 'HY-15771', 'ONO-4059 (GS-4059)', 'N13299', 'US9199997, 9', 'Q27283239', '8H-Purin-8-one, 6-amino-7,9-dihydro-9-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]-7-(4-phenoxyphenyl)-', '6-Amino-9-[(3R)-1-(2-butynoyl)pyrrolidine-3-yl]-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purine-8-one', '1439901-97-9', 'Tirabrutinib (hydrochloride)', 'ONO-4059 Hydrochloride', 'Tirabrutinib HCl', 'Tirabrutinib hydrochloride', 'ONO4059 hydrochloride', 'GS-4059 hydrochloride', 'Ono-4059(HCl salt)', 'ONO-4059 (hydrochloride)', 'U374135N48', '6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride', 'Tirabrutinib hydrochloride (JAN)', 'TIRABRUTINIB HYDROCHLORIDE [JAN]', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one hydrochloride', 'Velexbru (TN)', 'ONO-4059 (GS-4059) hydrochloride', 'ONO-4059 (hydrochloride);GS-4059 (hydrochloride)', 'GS-4059 (hydrochloride)', 'ONO-4059 HCl', 'SCHEMBL16143622', 'UNII-U374135N48', 'EX-A1275', 'HY-15771A', 'MFCD30187521', 's8166', 'AKOS030526538', 'CCG-269621', 'CS-5637', 'AC-35380', 'MS-29126', 'TIRABRUTINIB HYDROCHLORIDE [WHO-DD]', 'D11070', 'A901181', 'Q27290633', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one hydrochloride;ONO-4059 hydrochloride', 'ONO-4059 (hydrochloride); GS-4059 (hydrochloride)', 'Tirabrutinib', 'Tirabrutinib (hydrochloride)', '1439901-97-9']	454.175339	1.7294299999999998	positive	mcebio	pluskal_mce_1D2_M19_id
AEZGRQSLKVNPCI-UNOMPAQXSA-N	AEZGRQSLKVNPCI	O=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)cc1	O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1	Leukadherin-1	['Leukadherin-1', '344897-95-6', 'Leukadherin 1', '(Z)-Leukadherin-1', '2055362-72-4', 'ADH503 free acid', 'GB-1275 free acid', 'HF23I3UYO2', '4-[5-[[4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]-benzoic acid', 'LA1', '(Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid', '4-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid', 'Benzoic acid, 4-(5-((Z)-(4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene)methyl)-2-furanyl)-', 'Leukadherin-1?', '4-(5-{[(5Z)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid', 'UNII-HF23I3UYO2', 'SCHEMBL46211', 'BDBM8427', 'SCHEMBL18301010', 'BCP18444', 'EX-A2398', 's8306', 'STL372026', 'AKOS024458420', 'CCG-268900', 'CS-5911', 'NCGC00263554-08', 'AC-33019', 'AS-16501', 'HY-15701', 'BIM-0028118.P001', 'C74771', 'G60933', 'AB00093225-01', 'A899625', '(Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoicacid', '4-{5-[(Z)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid', '4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid', '4-[(5-[[4-Oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]benzoic acid', '2055362-74-6', 'ADH-503', '2-Hydroxy-N,N,N-trimethylethan-1-aminium (Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoate', 'THN3VQ67CA', 'ADH503', '4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate;2-hydroxyethyl(trimethyl)azanium', 'UNII-THN3VQ67CA', 'Leukadherin-1 choline salt', 'GB 1275 [WHO-DD]', 'EX-A5679', 'MFCD32644570', 'AKOS037649050', 'BS-16425', 'D81257', '2-Hydroxy-N,N,N-trimethylethanaminium (Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoate', '(Z)-Leukadherin-1 (choline)', 'Leukadherin-1', 'ADH-503', '2055362-74-6']	421.04425	4.502050000000003	negative	mcebio	pluskal_mce_1D2_M19_id
FMGYKKMPNATWHP-UHFFFAOYSA-N	FMGYKKMPNATWHP	C[n+]1ccc(-c2ccccc2)cc1	C[n+]1ccc(-c2ccccc2)cc1	Cyperquat	['Cyperquat', 'MPP+', '1-METHYL-4-PHENYLPYRIDINIUM', '48134-75-4', 'N-Methyl-4-phenylpyridine', '1-methyl-4-phenylpyridin-1-ium', 'N-Methyl-4-phenylpyridinium ion', 'N-Methyl-4-phenylpyridinium', 'Pyridinium, 1-methyl-4-phenyl-', 'CHEBI:641', 'R865A5OY8J', 'Pyridinium,1-methyl-4-phenyl-', '1 Methyl 4 phenylpyridine', 'Cyperquat [ANSI]', '1 Methyl 4 Phenylpyridinium', 'CCRIS 2187', '1-Methyl-4-phenylpyridinium Ion', '1-METHYL-4-PHENYL-PYRIDINE', 'WRF', 'CYPERQUAT ION', 'BRN 1618932', 'CYPERQUAT CATION', 'CYPERQUAT [ISO]', 'Cyperquat [ANSI:ISO]', 'UNII-R865A5OY8J', 'SCHEMBL37321', 'CHEMBL311617', 'GTPL4568', 'DTXSID4058106', 'BDBM81945', 'CAS_39484', 'NSC_39484', 'NS00075435', '5-20-07-00550 (Beilstein Handbook Reference)', 'Q161645', '36913-39-0', 'MPP+ (iodide)', 'MPP+ iodide', '1-Methyl-4-phenylpyridinium iodide', 'N-Methyl-4-phenylpyridinium iodide', '1-Methyl-4-phenylpyridin-1-ium iodide', 'Cyperquat iodide', '1-methyl-4-phenylpyridin-1-ium;iodide', 'Pyridinium, 1-methyl-4-phenyl-, iodide', 'CHEMBL271379', 'N708D004VE', 'Pyridinium, 1-methyl-4-phenyl-, iodide (1:1)', 'N-Methyl-4-phenylpyridiniumIodide', 'UNII-N708D004VE', 'MPP iodide', 'SCHEMBL2203363', 'DTXSID40880040', 'MFCD00055096', 's6301', '1-Methyl-4-phenylpyridin-1-iumiodide', 'AKOS030254849', 'CS-W009435', 'HY-W008719', 'MPP+ iodide, >=98% (HPLC), powder', 'FT-0672163', 'FT-0672164', 'D95477', 'Q27284640', 'Cyperquat', 'MPP+ (iodide)', '36913-39-0']	170.096426	1.7980799999999997	positive	mcebio	pluskal_mce_1D2_M19_id
RVYZAZTXLLAVGZ-UHFFFAOYSA-N	RVYZAZTXLLAVGZ	COc1ccc(OC(=O)CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1	COc1ccc(OC(=O)CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1	KB-5492 (free base)	['KB-5492 (free base)', '113594-64-2', 'KB-5492 free base', 'SCHEMBL10350361', 'RVYZAZTXLLAVGZ-UHFFFAOYSA-N', 'HY-47228', 'MS-27653', 'CS-0530142', '1-[(4-methoxyphenoxy)carbonylmethyl]-4-(3,4,5-trimethoxybenzyl)piperazine', '129200-10-8', 'KB-5492 (anhydrous)', 'KB 5492', 'KB-5492', '1-Piperazineacetic acid, 4-((3,4,5-trimethoxyphenyl)methyl)-, 4-methoxyphenyl ester, (E)-2-butenedioate (1:1)', '1-(3,4,5-Trimethoxybenzyl)-4-((4-methoxyphenyl)oxycarbonylmethyl)piperazine', '1-Piperazineacetic acid, 4-[(3,4,5-trimethoxyphenyl)methyl]-, 4-methoxyphenyl ester, (2E)-2-butenedioate (1:1) (9CI)', 'KB-5492 anhydrous', 'HY-19120', 'MS-30020', 'CS-0014859', '(E)-but-2-enedioic acid;(4-methoxyphenyl) 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetate', '4-Methoxyphenyl 4-((3,4,5-trimethoxyphenyl)methyl)-1-piperazineacetate (E)-2-butenedioate (1:1)', 'KB-5492 (free base)', 'KB-5492 (anhydrous)', '129200-10-8']	430.210387	0.0774400000000035	positive	mcebio	pluskal_mce_1D2_M19_id
IPQKDIRUZHOIOM-IAAKTDFRSA-N	IPQKDIRUZHOIOM	O=c1cc(-c2ccccc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c12	O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12	Oroxin A	['Oroxin A', '57396-78-8', 'baicalein-7-o-glucoside', '5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'baicalein 7-O-glucoside', 'OroxinA', 'Oroxin A; Baicalein-7-O-glucoside; Baikalin', 'BAICALEIN 7-O-B-D-GLUCOPYRANOSIDE (BAICALIN)', 'Baicalein 7-O-glucopyranoside', 'CHEMBL516858', 'SCHEMBL6238244', 'baicalein 7-O-beta-D-glucoside', 'DTXSID70904521', 'IPQKDIRUZHOIOM-IAAKTDFRSA-N', 'HY-N2025', 's9189', 'AKOS030573618', 'CCG-269033', '4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5,6-dihydroxy-2-phenyl-', 'NCGC00017393-02', 'NCGC00142466-01', 'MS-27709', 'CS-0018488', '5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl hexopyranoside #', '5,6-Dihydroxy-2-phenyl-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '5,6-DIHYDROXY-2-PHENYL-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CHROMEN-4-ONE', 'Biacalein 7-O-glucoside', 'MFCD22125001', '5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl -D-glucopyranoside', 'Oroxin A', 'Oroxin A', '57396-78-8']	432.105647	-1.2458800000000003	negative	mcebio	pluskal_mce_1D2_M19_id
LJOQGZACKSYWCH-LHHVKLHASA-N	LJOQGZACKSYWCH	CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1c2cc(OC)ccc2ncc1	hydroquinidine	"['hydroquinidine', '1435-55-8', 'Dihydroquinidine', 'Hydroconquinine', 'Hydroconchinine', 'Dihydroquinine', '(+)-hydroquinidine', ""(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol"", '8P68XPY4HG', 'Dihydrochinidin', '10,11-Dihydroquinidine', 'MFCD00135599', '(+)-Dihydroquinidine', '(1S)-((2R,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (9S)-"", '(S)-((1S,2R,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol', 'EINECS 215-862-5', 'GNF-Pf-2067', 'UNII-8P68XPY4HG', 'Hydroquinidine, 95%', 'HYDROQUINIDINE [MI]', 'SCHEMBL308961', ""(8R,9S)-10,11-Dihydro-6'-methoxy-9-cinchonanol"", 'CHEMBL531472', 'MEGxp0_001892', 'HYDROQUINIDINE [WHO-DD]', 'ACon1_001481', 'DTXSID50862110', 's4648', 's4658', 'AKOS025146503', 'CCG-267773', 'CCG-267774', 'DB15300', 'NSC 757410', 'NCGC00180461-01', 'NCGC00180461-02', 'NCGC00385753-01', '(+)-Dihydroquinidine, analytical standard', 'AS-16052', 'NS00004163', 'NS00080711', 'A20646', 'Fmoc-(S)-3-Amino-4-(2-naphthyl)butanoicacid', 'Q5276449', 'BRD-K98182306-001-01-3', ""(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol;Hydroquinidine"", '(S)-((2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol', 'ACT08913', 'Dihydroquinidine; (+)-Hydroquinidine; Hydroconquinine', 'hydroquinidine', 'Hydroquinidine', '1435-55-8']"	326.199428	2.4516600000000004	positive	mcebio	pluskal_mce_1D2_M19_id
FYZYXYLPBWLLGI-AUOPOVQUSA-N	FYZYXYLPBWLLGI	COC(=O)C1=COC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2C(CO)=CCC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	Genipin 1-gentiobioside	['Genipin 1-gentiobioside', '29307-60-6', 'genipin gentiobioside', 'genipin-1-b-D-gentiobioside', 'Genipin 1-beta-gentiobioside', 'Genipin 1-o-beta-D-gentiobioside', 'Genipin 1-|A-D-gentiobioside', '0NI5399RDZ', 'CHEBI:80829', 'methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'GBGB', 'Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'Genipin-1-O-gentiobioside', 'Genipin 1-beta-D-gentiobioside', 'UNII-0NI5399RDZ', 'Genipin-gentiobioside', 'Genipin 1--D-gentiobioside', 'CHEMBL504969', 'DTXSID50183554', 'GENIPIN 1-O-GENTIOBIOSIDE', 'HY-N2094', 'MFCD12031626', 's3270', 'AKOS032946013', 'GENIPIN 1-.BETA.-GENTIOBIOSIDE', 'NCGC00347524-02', 'AC-34358', 'GENIPIN 1-.BETA.-D-GENTIOBIOSIDE', 'MS-30068', 'GENIPIN 1-O-.BETA.-D-GENTIOBIOSIDE', 'CS-0018599', 'C16965', 'F17696', 'A924149', 'Q27149871', 'Genipin 1-gentiobioside; Genipin 1--gentiobioside; Genipin gentiobioside', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-1,4A,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S,4AS,7AS)-', 'Cyclopenta(c)pyran-4-carboxylic acid, 1-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1R-(1alpha,4aalpha,7aalpha))-', 'Genipingentiobioside', 'Genipin 1-b-gentiobioside', 'Genipin 1-b-D-gentiobioside', 'Genipin 1-β-D-gentiobioside', 'Genipin 1-gentiobioside; Genipin 1-β-gentiobioside; Genipin gentiobioside', 'Genipin 1-gentiobioside', 'Genipin 1-β-D-gentiobioside', '29307-60-6']	550.18977	-4.40489999999999	negative	mcebio	pluskal_mce_1D2_M19_id
IPCYZQQFECEHLI-UHFFFAOYSA-N	IPCYZQQFECEHLI	Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2	Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2	AZD-8529	['AZD-8529', '1092453-15-0', 'AZD-8529 free base', 'AZD8529', '7-methyl-5-[3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one', 'CHEMBL3937907', '1092453-15-0 (free base)', '6H81G454I7', '7-Methyl-5-(3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl)-2-(4-(trifluoromethoxy)benzyl)-1-oxo-2,3-dihydro-1H-isoindole', '7-Methyl-5-(3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl)-2-(4-(trifluoromethoxy)benzyl)isoindolin-1-one', '7-Methyl-5-(3-piperazin-1-ylmethyl-(1,2,4)oxadiazol-5-yl)-2-(4-trifluoromethoxybenzyl)-2,3-dihydroisoindol-1-one', '7-methyl-5-(3-piperazin-1-ylmethyl-[1,2,4]oxadiazol-5-yl)-2-(4-trifluoromethoxybenzyl)-2,3-dihydroisoindol-1-one', 'GTPL7678', 'SCHEMBL2124540', 'UNII-6H81G454I7', 'WLZ3364', 'AZD 8529 [WHO-DD]', 'IPCYZQQFECEHLI-UHFFFAOYSA-N', 'AZD 8529', 'EX-A7769', 'BDBM50194618', 'AKOS040732509', 'MS-29057', 'HY-107457', 'CS-0028525', 'Q27074805', '7-methyl-5-(3-piperazin-1-ylmethyl(1,2,4)oxadiazol-5-yl)-2-(4-trifluoromethoxybenzyl)-2,3-dihydroisoindol-1-one', 'AZD-8529', 'AZD-8529', '1092453-15-0']	487.183124	2.38884	positive	mcebio	pluskal_mce_1D2_M19_id
XLHIYUYCSMZCCC-VMPITWQZSA-N	XLHIYUYCSMZCCC	COc1ccc(C=Cc2cc(OC)cc(=O)o2)cc1	COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1	Yangonin	['Yangonin', '500-62-9', '4-Methoxy-6-(p-methoxystyryl)-2H-pyran-2-one', '4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one', '4-Methoxy-6-(beta-(p-anisyl)vinyl)-alpha-pyrone', 'NSC 212502', 'UNII-R970U49V3C', 'CCRIS 9372', 'DTXSID4034102', 'R970U49V3C', '2H-PYRAN-2-ONE, 4-METHOXY-6-(p-METHOXYSTYRYL)-', 'NSC-212502', '(E)-4-Methoxy-6-(4-methoxystyryl)-2H-pyran-2-one', 'DTXCID2014102', 'CHEBI:10089', '2H-Pyran-2-one, 4-methoxy-6-(2-(4-methoxyphenyl)ethenyl)-, (E)-', '5-Hydroxy-3-methoxy-7-(p-methoxyphenyl)-2,4,6-heptatrienoic acid gamma-lactone', 'NSC212502', '2H-Pyran-2-one, 4-methoxy-6-[(1E)-2-(4-methoxyphenyl)ethenyl]-', '4-methoxy-6-[(E)-2-(4-methoxyphenyl)vinyl]-2H-pyran-2-one', '4-METHOXY-6-((E)-2-(4-METHOXYPHENYL)ETHENYL)PYRAN-2-ONE', '2H-PYRAN-2-ONE, 4-METHOXY-6-((1E)-2-(4-METHOXYPHENYL)ETHENYL)-', '4-Methoxy-6-[2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one', 'Methoxyxerin', '2H-Pyran-2-one, 4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-, (E)-', 'YANGONIN [MI]', '4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]pyran-2-one', 'UPCMLD-DP034', 'Yangonin, analytical standard', 'SCHEMBL1393965', 'CHEMBL1098658', 'UPCMLD-DP034:001', 'UPCMLD-DP034:002', 'XLHIYUYCSMZCCC-VMPITWQZSA-N', 'HMS3887I03', 'HY-N0919', 'Tox21_202547', 'MFCD00221733', 'NSC112160', 's9413', 'AKOS022184639', 'CCG-208617', 'NSC-112160', 'NCGC00091909-01', 'NCGC00091909-03', 'NCGC00260096-01', '4-Methoxy-6-(4-methoxystyryl)-a-pyrone', 'AC-34333', 'CAS-500-62-9', 'MS-23639', 'NS00017751', 'C09980', 'A827952', 'SR-05000002174', 'Q8048635', 'SR-05000002174-2', '4-Methoxy-6-(.beta.-(p-anisyl)vinyl)-.alpha.-pyrone', '(E)-4-Methoxy-6-[2-(4-Methoxyphenyl)Ethenyl]Pyran-2-one', '4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2-pyranone', '4-Methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one', '4-Methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one #', '4-Methoxy-6-[2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one, 9CI', '5-Hydroxy-3-methoxy-7-(p-methoxyphenyl)-2,4,6-heptatrienoic acid .gamma.-lactone', 'Demethoxyyangonin;5,6-Dehydrokavain', 'Y100550', 'Yangonin', 'Yangonin', '500-62-9']	258.089209	2.6930500000000013	positive	mcebio	pluskal_mce_1D2_M20_id
GMHKMTDVRCWUDX-UHFFFAOYSA-N	GMHKMTDVRCWUDX	CCC1(c2ccccc2)NC(=O)N(C)C1=O	CCC1(c2ccccc2)NC(=O)N(C)C1=O	MEPHENYTOIN	['MEPHENYTOIN', 'Methoin', 'Mesantoin', '50-12-4', 'Methylphenetoin', 'Phenantoin', 'Epiazin', 'Methyl hydantoin', 'Insulton', 'Sedantoin', 'Sedantoinal', 'Triantoin', 'Metydan', 'Sacerno', 'Fenantoin', '5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione', 'Epilan', 'Phenylethylmethylhydantoin', 'Mephenytoinum', 'Mesontoin', '3-Ethylnirvanol', '(+/-)-Mephenytoin', 'mephentoin', 'Mefenitoina', 'Mephenetoinum', 'Mephenytoine', '5-Ethyl-3-methyl-5-phenylhydantoin', '3-Methyl-5,5-phenylethylhydantoin', '3-Methyl-5-ethyl-5-phenylhydantoin', 'NSC-34652', '2,4-Imidazolidinedione, 5-ethyl-3-methyl-5-phenyl-', '5-Ethyl-3-methyl-5-phenyl-2,4-imidazolidinedione', 'Hydantoin, 5-ethyl-3-methyl-5-phenyl-', '5-Ethyl-3-methyl-5-phenylimidazolidin-2,4-dione', 'Mefenitoina [INN-Spanish]', 'Mephenytoine [INN-French]', 'Mephenytoinum [INN-Latin]', '5-Ethyl-5-fenyl-3-methylhydantoin', '5-Ethyl-3-methyl-5-phenyl-2,4(3H,5H)-imidazoledione', 'rac-Mephenytoin', 'HSDB 3581', 'EINECS 200-012-8', 'NSC 34652', 'UNII-R420KW629U', 'l-Mephenytoin', 'BRN 0017282', 'R420KW629U', '3-Methyl-5,5-ethylphenylhydantoin', 'NSC34652', 'ETHYLMETHYLHYDANTOIN', '50-12-4 (racemic)', 'CHEBI:6757', 'Mefenetoin', 'Mesdontoin', 'DTXSID9023257', 'Methyl Phenetoin', 'Mephenytoin [USAN:USP:INN:BAN]', 'Sedantional', 'Gerot-epilan', '(+/-)-5-Ethyl-3-methyl-5-phenylhydantoin', 'Mefenitoina (INN-Spanish)', 'Mephenytoine (INN-French)', 'Mephenytoinum (INN-Latin)', 'Phenetoin, Methyl', 'MEPHENYTOIN (MART.)', 'MEPHENYTOIN [MART.]', 'MEPHENYTOIN (USP IMPURITY)', 'MEPHENYTOIN [USP IMPURITY]', 'Mephenytoin (USAN:USP:INN:BAN)', 'DL-Mephenytoin', 'Mesantoin (TN)', '(-)-5-Ethyl-3-methyl-5-phenylhydantoin', '5-Ethyl-5-fenyl-3-methylhydantoin [Czech]', 'SR-05000001478', 'Mephenytoin (USP/INN)', '5 Ethyl 3 Methyl 5 Phenylhydantoin', '(+-)-5-Ethyl-3-methyl-5-phenylhydantoin', '()-Mephenytoin', '3-Methyl-5, 5-ethylphenylhydantoin', 'l-3-Methyl-5-ethyl-5-phenylhydantoin', 'Spectrum_001494', 'MEPHENYTOIN [MI]', 'Prestwick0_001108', 'Prestwick1_001108', 'Prestwick2_001108', 'Prestwick3_001108', 'Spectrum4_001094', 'MEPHENYTOIN [INN]', 'MEPHENYTOIN [HSDB]', 'MEPHENYTOIN [USAN]', 'CHEMBL861', 'MEPHENYTOIN [VANDF]', 'Oprea1_289074', 'SCHEMBL21766', 'BSPBio_001216', 'KBioGR_001508', 'KBioSS_001974', 'MEPHENYTOIN [WHO-DD]', 'MLS002154157', 'DivK1c_000937', 'SPBio_003088', 'BPBio1_001338', 'DTXCID003257', 'GTPL7223', 'NIOSH/MU2276000', 'HMS502O19', 'KBio1_000937', 'KBio2_001974', 'KBio2_004542', 'KBio2_007110', '(+/-)-5-Ethyl-3-methyl-5-phenyl-2,4-imidazolidinedione', 'MEPHENYTOIN [ORANGE BOOK]', 'N03AB04', 'NINDS_000937', '2,4-Imidazolidinedione, 5-ethyl-3-methyl-5-phenyl-, (+-)-', 'GLXC-27003', 'HMS1571M18', 'HMS2089J22', 'HMS2098M18', 'HMS2230E21', 'HMS3369F15', 'HMS3715M18', '2, 5-ethyl-3-methyl-5-phenyl-', 'HY-B1184', 'Mephenytoin 1.0 mg/ml in Methanol', 'BDBM50103593', 'MFCD00022407', 'WLN: T5MVNV EHJ C1 E2 ER', 'AKOS015962176', 'CCG-213191', 'CS-4793', 'DB00532', 'IDI1_000937', 'NCGC00165924-01', 'NCGC00165924-02', 'AC-15964', 'AS-56694', 'SMR001233457', 'SY068296', 'DB-055496', 'AB00052368', 'MU22760000', 'NS00008986', '(.+/-.)-5-Ethyl-3-methyl-5-phenylhydantoin', '3-METHYL-5,5-PHENYLETHYLMETHYLHYDANTOIN', 'BIM-0051837.0001', 'D00375', 'EN300-697588', 'AB00052368-07', 'AB00052368_08', 'Hydantoin, 5-ethyl-3-methyl-5-phenyl-, (-)-', '5-Ethyl-3-methyl-5-phenyl-2,5H)-imidazoledione', '5-ethyl-3-methyl-5-phenyl-imidazolidine-2,4-dione', 'Q1175385', 'SR-05000001478-1', 'SR-05000001478-3', '2, 4-Imidazolidinedione, 5-ethyl-3-methyl-5-phenyl-', 'BRD-A83937277-001-03-0', 'Z53843610', '4-ethyl-2-hydroxy-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-5-one', 'Mephenytoin, United States Pharmacopeia (USP) Reference Standard', '2,4-IMIDAZOLIDINEDIONE, 5-ETHYL-3-METHYL-5-PHENYL-, (+/-)-', '(?)-5-Ethyl-3-methyl-5-phenylhydantoin', 'FT-0605165', 'FT-0605333', 'FT-0671015', 'FT-0671016', 'MEPHENYTOIN', 'Mephenytoin', '50-12-4']	218.105528	1.4187900000000002	missing	mcebio	pluskal_mce_1D2_M20_id
PRAUVHZJPXOEIF-AOLYGAPISA-N	PRAUVHZJPXOEIF	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12	Madecassic acid	['Madecassic acid', 'Brahmic acid', '18449-41-7', '6beta-hydroxyasiatic acid', 'UNII-M7O1N24J82', 'ORISTRACT MDA', 'CHEBI:73058', 'M7O1N24J82', 'NSC 88135', 'CHEMBL481854', 'NSC-88135', '(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid', '(1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', 'SR-05000002181', '6-Hydroxyasiatic acid', 'SCHEMBL153239', 'MADECASSIC ACID [INCI]', 'Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2a,3b,4a,6b)-', 'DTXSID70939838', 'MADECASSIC ACID [WHO-DD]', 'PRAUVHZJPXOEIF-AOLYGAPISA-N', 'Callicos CellAwake Mask madecassol', '6.BETA.-HYDROXYASIATIC ACID', 'HY-N0569', 'BDBM50244879', 's9502', 'AKOS015896782', 'AC-6055', 'CCG-208587', 'DB14037', 'Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2.alpha.,3.beta.,4.alpha.,6.beta.)-', '(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid', 'CS-0009106', 'NS00071060', 'SR-05000002181-2', 'SR-05000002181-3', '2alpha,3beta,6beta,23-Tetrahydroxyurs-12-en-28-oic Acid', 'MADECASSIC ACID (CONSTITUENT OF CENTELLA ASIATICA)', '2alpha,3beta,6beta,23-TETRAHYDROXY-URS-12-EN-28-OIC ACID', 'MADECASSIC ACID (CONSTITUENT OF CENTELLA ASIATICA) [DSC]', 'URS-12-EN-28-OIC ACID, 2alpha,3beta,6beta,23-TETRAHYDROXY-', '2.ALPHA.,3.BETA.,6.BETA.,23-TETRAHYDROXY-URS-12-EN-28-OIC ACID', 'Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2alpha,3beta,4alpha,6beta)-', 'URS-12-EN-28-OIC ACID, 2.ALPHA.,3.BETA.,6.BETA.,23-TETRAHYDROXY-', '(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylicacid', 'MFCD29048539', 'Madecassic acid', 'Madecassic acid', '18449-41-7']	504.345089	4.003500000000003	negative	mcebio	pluskal_mce_1D2_M20_id
LYUZYPKZQDYMEE-YRCPKEQFSA-N	LYUZYPKZQDYMEE	CC=C(C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(C)=O	C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O	Pteryxin	"['Pteryxin', '13161-75-6', 'Pterixin', '(+)-Pteryxin', '[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate', 'MLS002472948', 'CHEBI:8632', 'C1G8A9744Z', 'HMS2205E19', ""2-Butenoic acid, 2-methyl-, (9R,10R)-9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-10-yl ester, (2Z)-"", '[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate', 'AC1NQYG8', ""2-BUTENOIC ACID, 2-METHYL-, (9R,10R)-9-(ACETYLOXY)-9,10-DIHYDRO-8,8-DIMETHYL-2-OXO-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-10-YL ESTER, (2Z)-"", 'PTERYXINE', 'Bio-0315', 'UNII-C1G8A9744Z', 'CHEMBL1884860', 'SCHEMBL14511558', 'BCP10886', 'HY-N2157', 'MFCD11519465', 'AKOS015969719', '737005-97-9', 'MS-26378', 'SMR001397056', 'CS-0019457', 'C09307', 'Q27108120', ""(+)-(3'R,4'R)-3'-ACETYL-4'-ANGELOYLKHELLACTONE"", '17944-23-9', ""2-Butenoic acid, 2-methyl-, 9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(Z)))-"", ""2-Butenoic acid, 2-methyl-, 9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3- ,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(Z)))-"", ""CROTONIC ACID, 2-METHYL-, 10-ESTER WITH 9,10-DIHYDRO-9,10-DIHYDROXY-8,8-DIMETHYL-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-2-ONE ACETATE, (Z)-"", 'Pteryxin', 'Pteryxin', '13161-75-6']"	386.136553	3.4005500000000017	positive	mcebio	pluskal_mce_1D2_M20_id
TZZGTNZBLPCBIS-UHFFFAOYSA-N	TZZGTNZBLPCBIS	COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1	COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1	OPC-14523	['OPC-14523', 'OPC-14523 free base', '145969-30-8', 'OPC-14523 (free base)', '1981OTB4DS', '1-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-5-methoxy-3,4-dihydro-2-quinolinone', 'UNII-1981OTB4DS', 'CHEMBL294144', '145969-30-8(OPC-14523 free base)', '1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydroquinolin-2-one', '2(1H)-Quinolinone, 1-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-3,4-dihydro-5-methoxy-', '1-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-5-methoxy-3,4-dihydroquinolin-2(1H)-one', 'SCHEMBL5022801', 'BDBM50005656', 'AKOS040749085', 'DB05422', '1-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-3,4-dihydro-5-methoxy-2(1H)-quinolinone', 'HY-116594', 'CS-0066013', 'L001554', '145969-31-9', 'OPC-14523 (hydrochloride)', 'OPC-14523 hydrochloride', 'Opc-14523 monohcl', 'OV3VP43XU4', '1-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-5-methoxy-3,4-dihydroquinolin-2(1H)-one hydrochloride', '1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydroquinolin-2-one;hydrochloride', '2(1H)-Quinolinone, 1-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-3,4-dihydro-5-methoxy-, hydrochloride (1:1)', '1-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-methoxy-3,4-dihydrocarbostyril hydrochloride', '1-{3-[4-(3-chlorophenyl)-1-piperazinyl]propyl}-5-methoxy-3,4-dihydrocarbostyril hydrochloride', 'UNII-OV3VP43XU4', 'SCHEMBL8844768', 'CHEMBL2115473', 'HY-116594A', 'MS-28169', 'CS-0131709', 'OPC-14523', 'OPC-14523 (hydrochloride)', '145969-31-9']	413.187005	2.5617600000000005	positive	mcebio	pluskal_mce_1D2_M20_id
RVGLGHVJXCETIO-UHFFFAOYSA-N	RVGLGHVJXCETIO	N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1	N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1	Lodoxamide	"['Lodoxamide', '53882-12-5', 'Lodoxamidum', 'Lodoxamida', '2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxoacetic acid', 'Lodoxamidum [INN-Latin]', 'Lodoxamida [INN-Spanish]', 'UNII-SPU695OD73', 'SPU695OD73', 'DTXSID9057767', ""N,N'-(2-Chlor-5-cyan-3-phenylen)dioxamsaeure"", 'U-42585E (free acid)', 'DTXCID0031556', ""N,N'-(2-chloro-5-cyano-m-phenylene)dioxamate"", 'Lodoxamide (INN)', ""2,2'-((2-Chloro-5-cyano-1,3-phenylene)bis(azanediyl))bis(2-oxoacetic acid)"", 'LODOXAMIDE [INN]', 'Lodoxamidum (INN-Latin)', 'Alomide (TN)', 'Lodoxamida (INN-Spanish)', ""Acetic acid, 2,2'-((2-chloro-5-cyano-1,3-phenylene)diimino)bis(2-oxo-"", 'LODOXAMIDE (MART.)', 'LODOXAMIDE [MART.]', 'Lodoxamide [INN:BAN]', ""2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid)"", ""Acetic acid, 2,2'-[(2-chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxo-"", ""ACETIC ACID, 2,2'-((2-CHLORO-5-CYANO-1,3-PHENYLENE)DIIMINO)-, BIS 2-OXO-"", 'Lodoxamide?', 'LODOXAMIDE [MI]', 'LODOXAMIDE [VANDF]', 'LODOXAMIDE [WHO-DD]', 'SCHEMBL119881', 'GTPL9743', 'CHEMBL1201266', 'S01GX05', 'CHEBI:135333', 'HMS3715I21', 'Tox21_113669', 'BDBM50259889', 'AKOS028110660', 'CCG-221010', 'CS-6498', 'DB06794', 'NCGC00249893-01', 'AS-76953', 'HY-14270', 'CAS-53882-12-5', 'FT-0627968', 'NS00003900', 'D08139', 'W18254', 'A901322', 'EN300-18563278', 'Q6666510', '{[3-(carboxyformamido)-2-chloro-5-cyanophenyl]carbamoyl}formic acid', '2-[[2-chloro-5-cyano-3-(oxaloamino)phenyl]amino]-2-oxoacetic acid', ""2,2'-[(2-Chloro-5-cyano-1,3-phenylene)diimino]bis-2-oxoacetic acid"", ""2,2'-[(2-Chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxoacetic acid]"", 'WYB', 'Lodoxamide', 'Lodoxamide', '53882-12-5']"	310.994513	-0.5580500000000004	negative	mcebio	pluskal_mce_1D2_M20_id
NABPSKKFOWENEB-KUYDPMQHSA-N	NABPSKKFOWENEB	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C	Pennogenin 3-O-beta-chacotrioside	"['Pennogenin 3-O-beta-chacotrioside', '55916-52-4', 'Pennogenin triglycoside', '65607-37-6', ""(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", 'CHEMBL501681', 'DTXSID90903915', 'HY-N4180', 'PENNOGENIN-3-O-CHACOTRIOSIDE', 'AKOS037515343', 'MS-31640', 'CS-0032371', 'NS00093685', 'D85068', ""(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-18'-en-8'-oloxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol"", 'Pennogenin-3-O-alpha-L-rhamnopyranosyl-(1-4)-[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranoside', 'Pennogenin 3-O-beta-chacotrioside', 'Pennogenin 3-O-beta-chacotrioside', '55916-52-4']"	884.476951	0.3566000000000056	negative	mcebio	pluskal_mce_1D2_M20_id
HZQDCMWJEBCWBR-UUOKFMHZSA-N	HZQDCMWJEBCWBR	NC(=O)c1c(O)n(C2OC(CO)C(O)C2O)cn1	NC(=O)c1c(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1	mizoribine	"['mizoribine', '50924-49-7', 'Bredinin', 'HE-69', 'MLS000028813', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-hydroxy-1H-imidazole-4-carboxamide', 'HE 69', '5-Hydroxy-1-beta-D-ribofuranosylimidazole-4-carboxamide', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide', 'Bredinine', '5-Hydroxy-1-beta-D-ribofuranosyl-1H-imidazole-4-carboxamide', '50524-49-7', 'SMR000058473', '4JR41A10VP', 'DTXSID8045777', '1H-Imidazole-4-carboxamide, 5-hydroxy-1-beta-D-ribofuranosyl-', 'MFCD00057221', 'NSC 289637', 'NSC-289637', 'NCGC00094087-01', 'Mizoribinum', 'Mizoribina', ""N'-(beta-D-Ribofuranosyl)-5-hydroxyimidazole-4-carboxamide"", 'Mizoribine [INN:JAN]', 'Mizoribinum [INN-Latin]', 'Mizoribina [INN-Spanish]', 'DTXCID6025777', 'Bredinin (TN)', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxy-1H-imidazole-4-carboxamide', 'CAS-50924-49-7', 'SR-01000075989', 'BRN 4151713', 'UNII-4JR41A10VP', '1H-Imidazole-4-carboxamide, 5-hydroxy-1-.beta.-D-ribofuranosyl-', '4-Carbamoyl-1-beta-D-ribofuranosyl-imidazolium-5-olate', 'Mizoribine?', 'NSC 289637;HE 69', 'Anhydro-4-carbamoyl-5-hydroxy-1-beta-D-ribofuranosyl-imidazolium hydroxide', 'Mizoribine(Bredinin)', 'HS-0046', 'Mizoribine (Bredinin)', 'Mizoribine Hydrobromide', 'MIZORIBINE [MI]', 'MIZORIBINE [INN]', 'MIZORIBINE [JAN]', 'Opera_ID_1558', 'Spectrum2_001559', 'Spectrum3_000739', 'Spectrum4_000220', 'Spectrum5_001671', 'Mizoribine (JP17/INN)', 'M 3047', 'MIZORIBINE [MART.]', 'SCHEMBL7118', 'MIZORIBINE [WHO-DD]', 'Lopac0_000745', 'BSPBio_002298', 'KBioGR_000859', 'MLS001076272', 'MLS006010038', 'DivK1c_000948', 'SPBio_001438', 'CHEMBL245019', 'cid_104762', 'Mizoribine, >=98% (TLC)', 'BDBM68669', 'CHEBI:31858', 'HMS502P10', 'KBio1_000948', 'KBio3_001518', 'HZQDCMWJEBCWBR-UUOKFMHZSA-N', 'NINDS_000948', 'HMS2230D04', 'HMS3262E12', ""N'-(beta-D-Ribofuranosyl)-5-hydroxy-imida-zole-4-carboxamide"", '50924-49-7 (non-salt)', 'EX-A2256', 'Tox21_111242', 'Tox21_500745', 'CCG-39778', 'FD9057', 's1384', 'AKOS015994615', 'Tox21_111242_1', 'AC-5266', 'BCP9000933', 'CS-1823', 'DB12617', 'LP00745', 'SDCCGSBI-0050723.P004', 'IDI1_000948', 'SMP1_000195', 'NCGC00094087-02', 'NCGC00094087-03', 'NCGC00094087-04', 'NCGC00094087-05', 'NCGC00261430-01', 'BP-58612', 'HY-17470', 'BCP0726000318', 'SBI-0050723.P003', 'EU-0100745', 'M2399', 'NS00069262', 'D01392', 'AB00053323_12', 'AB00053323_13', 'J-700185', 'Q6884708', 'SR-01000075989-1', 'SR-01000075989-4', '1-(beta-D-Ribofuranosyl)-5-hydroxyimidazole-4-carboxamide', '5-hydroxy-1-b-D-ribofuranosyl-1H-Imidazole-4-carboxamide', '1H-Imidazole-4-carboxamide, 5-hydroxy-1-b-D-ribofuranosyl-', '5-HYDROXY-1-.BETA.-D-RIBOFURANOSYLIMIDAZOLE-4-CARBOXAMIDE', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-hydroxy-4-imidazolecarboxamide', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide', '1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-oxidanyl-imidazole-4-carboxamide', 'A16794', '4-Carbamoyl-1-(beta-D-ribofuranosyl)-5-oxylatoimidazolium', 'NSC 289637; HE 69', 'mizoribine', 'Mizoribine', '50924-49-7']"	259.080435	-3.21802	missing	mcebio	pluskal_mce_1D2_M20_id
MMTWXUQMLQGAPC-YXOKLLKRSA-N	MMTWXUQMLQGAPC	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	timosaponin AIII	"['timosaponin AIII', 'Timosaponin A3', 'Timosaponin A-III', '41059-79-4', 'CHEBI:67888', '[(25S)-5ss-Spirostan-3ss-yl]2-O-(ss-D-glucopyranosyl)-ss-D-galactopyranoside', 'Timosaponina-Iii', 'CHEMBL504012', 'DTXSID301316483', 'HMS3886P16', 'HY-N0810', 's9108', 'CCG-270427', 'CS-0009847', 'C17075', 'Q27136364', ""(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"", 'timosaponin AIII', 'Timosaponin AIII', '41059-79-4']"	740.434692	1.4422000000000028	both	mcebio	pluskal_mce_1D2_M20_id
CAULGCQHVOVVRN-SWZPTJTJSA-N	CAULGCQHVOVVRN	CC1=CCC(=C(C)C)C(=O)CC(C)=CCC1	CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1=O	Germacrone	['Germacrone', '6902-91-6', '(3E,7E)-3,7-Dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dienone', 'Germacron', 'E2WQ6N4FBP', '(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one', '(E,E)-Germacrone', 'Germacrone,(S)', 'Germacrol (obsol;)', 'UNII-E2WQ6N4FBP', 'Germacrone, analytical standard', 'SCHEMBL2551615', 'SCHEMBL14215872', 'CHEBI:80830', 'CAULGCQHVOVVRN-SWZPTJTJSA-N', 'CAULGCQHVOVVRN-UPAULDTKSA-N', 'HY-N0440', 'MFCD00210050', 's9311', 'AKOS016009673', 'CCG-266711', 'NCGC00482596-01', 'AC-34324', 'CS-0008961', 'G0519', '(E,E)-Germacra-3,7(11),9-trien-6-one', 'C16966', 'Q-100776', 'Q15410959', 'trans,trans-3,7-dimethyl-10-isopropylidene-3,7-cyclodecadien-1-one', '(3E,7E)-3,7-DIMETHYL-10-(1-METHYLETHYLIDENE)-3,7-CYCLODECADIEN-1-ONE', 'Germacrone', 'Germacrone', '6902-91-6']	218.167065	4.358500000000004	missing	mcebio	pluskal_mce_1D2_M21_id
UYJLJICUXJPKTB-LSDHHAIUSA-N	UYJLJICUXJPKTB	COC(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1	COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1	32981-85-4	['32981-85-4', 'Bz-RS-iSer(3-Ph)-OMe', '(2R,3S)-Methyl 3-benzamido-2-hydroxy-3-phenylpropanoate', 'methyl (2r,3s)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate', 'methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate', 'Methyl(2r,3s)-n-benzoyl-3-phenylisoserine', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, methyl ester, (alphaR,betaS)-', '132074-01-2', 'MFCD00673331', 'UYJLJICUXJPKTB-LSDHHAIUSA-N', 'LKT-T 0104', 'n-benzoyl-(2r,3s)-3-phenylisoserine methyl ester', 'Methyl (2R,3S)-N-benzoylphenylisoserinate', 'MLS006011349', 'SCHEMBL330450', '(2R,3S)-N-Benzoyl-3-phenyl Isoserine Methyl Ester', 'DTXSID80186619', 'CHEBI:228562', 'AMY16035', 's9340', 'AKOS015888974', 'CCG-267456', 'CS-W009961', 'HY-W009245', 'DS-18516', 'SMR002530167', 'NS00029398', 'A12426', 'F14223', '(-)-(2R,3S)-N-benzoyl-3-phenylisoserine methyl ester', '(2R,3S)-(-)-N-Benzoyl-3-phenylisoserine methyl ester', 'REL-METHYL (2R,3S)-N-BENZOYL-3-PHENYLISOSERINE', 'methyl (2r,3s)-3-benzoylamino-2-hydroxy-3-phenylpropanoate', '(2R,3S)-N-Benzoyl-3-amino-2-hydroxy-3-phenylpropionic acid methyl ester', 'METHYL (2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOATE', 'Methyl(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate', 'N-Benzoyl-(2R,3S)-3-Amino-2-hydroxy-3-phenyl-propionic acid methyl ester', '(2R,3S)-N-BenZoyl-3-phenylisoserine methyl ester, (2R,3S)-2-Hydroxy-3-N-benZoylamino-3-phenylmethyl propionate', 'Benzenepropanoic acid, b-(benzoylamino)-a-hydroxy-, methyl ester,(aR,bS)-', 'FT-0657543', '(alphaR,betaS)-alpha-Hydroxy-beta-(benzoylamino)hydrocinnamic acid methyl ester', '32981-85-4', 'Bz-RS-iSer(3-Ph)-OMe', '32981-85-4']	299.115758	1.5821799999999993	positive	mcebio	pluskal_mce_1D2_M21_id
KVWDHTXUZHCGIO-UHFFFAOYSA-N	KVWDHTXUZHCGIO	Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1	Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1	olanzapine	['olanzapine', '132539-06-1', 'Zyprexa', 'Olansek', 'Zalasta', 'Zyprexa Zydis', 'Zyprexa Velotab', 'Zyprexa Intramuscular', 'Olanzapine Mylan', 'olanzapina', 'Zolafren', 'Zypadhera', 'Olazax', 'LY-170053', 'Olanzapine Teva', 'Olazax Disperzi', '2-Methyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine', 'Olanzapine Glenmark', 'olanzapinum', '2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine', 'Olzapin', 'Lanzac', 'Oferta', 'Olanzapine cipla', 'Olanzapine apotex', 'LY 170053', 'C17H20N4S', 'Olanzapine Neopharma', 'LY170053', '2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine', 'Olanzapin', 'Olanzapine Glenmark Europe', 'UNII-N7U69T4SZR', 'N7U69T4SZR', '10H-thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-', 'CHEBI:7735', 'DTXSID9023388', 'HSDB 8155', '2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine', 'CHEMBL715', '2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine', 'DTXCID503388', 'LYBALVI COMPONENT OLANZAPINE', 'Olanzapine [USAN:USP:INN:BAN]', 'SYMBYAX COMPONENT OLANZAPINE', 'MFCD00866702', 'OLANZAPINE COMPONENT OF LYBALVI', 'OLANZAPINE COMPONENT OF SYMBYAX', '5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),5,8,11,13-hexaene', 'NCGC00096077-03', '10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-', 'OLANZAPINE (MART.)', 'OLANZAPINE [MART.]', 'OLANZAPINE (USP-RS)', 'OLANZAPINE [USP-RS]', 'OLANZAPINE (EP MONOGRAPH)', 'OLANZAPINE [EP MONOGRAPH]', 'OLANZAPINE (USP MONOGRAPH)', 'OLANZAPINE [USP MONOGRAPH]', 'Midax', 'Olanzapine (USAN:USP:INN:BAN)', '2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine', 'Olanzapine  Teva', 'SMR000466345', 'CAS-132539-06-1', 'SR-01000759343', 'ALKS-7921', 'ZYPREXAZydis', 'Olanzapine; 2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine; LY 170053; Lanzac; Zyprexa', 'Olanzapine- Bio-X', 'ZYPREXAIntramuscular', 'Olanzapine (Zyprexa)', 'KS-1090', 'PS15 - Olanzapine', 'OLANZAPINE [MI]', 'OLANZAPINE [INN]', 'OLANZAPINE [JAN]', 'OLANZAPINE [USAN]', 'OLANZAPINE [VANDF]', 'GTPL47', 'OLANZAPINE [WHO-DD]', 'BIDD:PXR0138', 'SCHEMBL28763', 'Olanzapine (JAN/USP/INN)', 'US8802672, Olanzapine', 'MLS000759457', 'MLS001165781', 'MLS001195646', 'MLS001424057', 'BIDD:GT0332', 'OLANZAPINE [EMA EPAR]', 'SCHEMBL117695', 'SPECTRUM1505024', 'Olanzapine (LY-170053)', 'OLANZAPINE [ORANGE BOOK]', 'Olanzapine, >=98% (HPLC)', 'BDBM35254', 'BDBM82479', 'CHEBI:94534', 'AMY7709', 'N05AH03', 'HMS2051H05', 'HMS2089M04', 'HMS2093I04', 'HMS2233F24', 'HMS3374L02', 'HMS3393H05', 'HMS3657I15', 'HMS3714J03', 'HMS3743A09', 'HMS3884J21', 'BCP04917', 'NSC_4585', 'Olanzapine, 1mg/ml in Acetonitrile', 'Tox21_111556', 'AC-665', 'HB1786', 'NSC754829', 'NSC801187', 's2493', '2-Methyl-4-(4-methyl-1-piperazinyl)- 10H-thieno[2,3-b][1,5]benzodiazepine', 'AKOS000282888', 'AKOS005566122', 'Olanzapine 1.0 mg/ml in Acetonitrile', 'Tox21_111556_1', 'BCP9001021', 'CCG-100922', 'CS-1114', 'DB00334', 'NC00172', 'NSC-754829', 'NSC-801187', 'NCGC00096077-01', 'NCGC00096077-04', 'NCGC00096077-05', 'NCGC00096077-06', 'NCGC00096077-18', 'NCGC00389791-02', 'BO164166', 'HY-14541', 'Olanzapine ( 1.0 mg/mL in Acetonitrile)', 'SBI-0206786.P001', 'CAS_132539-06-1', 'FT-0673219', 'NS00000036', 'O0393', 'SW220248-1', 'C07322', 'D00454', 'EN300-119499', 'AB00639907-06', 'AB00639907-07', 'AB00639907_08', 'AB00639907_09', 'A806453', 'L000455', 'L005958', 'Q201872', 'J-006186', 'SR-01000759343-4', 'SR-01000759343-6', 'Z1521553472', 'Olanzapine, European Pharmacopoeia (EP) Reference Standard', 'Olanzapine, United States Pharmacopeia (USP) Reference Standard', 'Olanzapine, Pharmaceutical Secondary Standard; Certified Reference Material', '(E)-2-methyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine', '2-Methyl-10-(4-methyl-piperazin-1-yl)-4H-3-thia-4,9-diaza-benzo[f]azulene', '2-methyl-4-(4-methyl-1-piperazinyl) -10h-thieno[2,3-b][1,5]benzodiazepine', '2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno(2,3- b)(1,5)benzodiazepine', '2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno-[2,3-b][1,5]benzodiazepine', '2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine #', '2-Methyl-4-(4-methylpiperazin-1-yl)-10H- thieno[2,3-b][1,5]benzodiazepin', 'Olanzapine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Olanzapine-d8, 100 mug/mL in acetonitrile, ampule of 1 mL, certified reference material', '5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0,3,7]tetradeca-1(10),3(7),5,8,11,13-hexaene', 'ACT03231', 'ALBB-027265', 'STK634338', 'STL388024', '2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1,5]benzodiazepine', 'olanzapine', 'Olanzapine', '132539-06-1']	312.140868	2.18797	positive	mcebio	pluskal_mce_1D2_M21_id
PNUZDKCDAWUEGK-CYZMBNFOSA-N	PNUZDKCDAWUEGK	NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2Cl)CC12CC2	N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2	Sitafloxacin	['Sitafloxacin', '127254-12-0', 'Gracevit', 'Sitafloxacin [INN]', 'DU 6859', 'DU-6859a', 'DU 6859A', '3GJC60U4Q8', 'CHEBI:4304', '163253-35-8', '7-((S)-7-AMINO-5-AZASPIRO[2.4]HEPTAN-5-YL)-8-CHLORO-6-FLUORO-1-((1R,2S)-2-FLUOROCYCLOPROPYL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID', '7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid', '155421-11-7', '163157-04-8', '273401-03-9', '3-Quinolinecarboxylic acid, 7-[(7S)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-', 'DU6859a hydrate', 'STFX', 'DU-6859', '167355-47-7', '3-Quinolinecarboxylic acid, 7-[(7S)-7-aMino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2', '127254-10-8', 'Sitafloxacin (hydrate)', 'rel-7-((R)-7-Amino-5-azaspiro[2.4]heptan-5-yl)-8-chloro-6-fluoro-1-((1S,2R)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Sitafloxacin anhydrous', 'UNII-3GJC60U4Q8', '7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-3-quinolinecarboxylic acid', '7-[(7S)-7-azanyl-5-azaspiro[2.4]heptan-5-yl]-8-chloranyl-6-fluoranyl-1-[(1R,2S)-2-fluoranylcyclopropyl]-4-oxidanylidene-quinoline-3-carboxylic acid', 'SITAFLOXACIN [MI]', 'SCHEMBL74553', '7-((7S)-Amino-5-azaspiro(2,4)heptan-5-yl)-8-chloro-6-fluoro-1-((1R,2R)-cis-2-fluoro-1-cyclopropyl)-1,4-dihydro-4-oxoquinolone-3-carboxylic acid', '7-(7-Amino-5-azaspiro(2.4)heptan-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid sesquihydrate', 'SITAFLOXACIN [WHO-DD]', 'DU6859a', 'CHEMBL108821', 'GTPL11040', 'HY-B0395', 'AKOS015962212', 'AC-1388', 'AM85541', 'compound 33 [PMID: 7932562]', '(-)-7-((7S)-Amino-5-azaspiro(2,4)hept-5-yl)-8-chloro-6-fluoro-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-4-oxoq-3-uinolonecarboxylic acid', '3-Quinolinecarboxylic acid, 7-(7-amino-5-azaspiro(2.4)hept-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-, (1R-(1alpha(S*),2alpha))-', '7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-quinoline-3-carboxylic acid', 'Sitafloxacin 100 microg/mL in Acetonitrile', 'NS00069210', 'AB01568244_01', 'A805671', 'A805673', 'J-519022', '(-)-7-[(7s)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1r,2s)-2-fluoro-1-cyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', '3-Quinolinecarboxylic acid, 7-((7S)-7-amino-5-azaspiro(24)hept-5-yl)-8-chloro-6-fluoro-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-4-oxo-', '7-((7S)-7-Amino-5-azaspiro[2.4]hept-5-yl)-1-((1S,2S)-2-fluorocyclopropyl)-8-chloro-6-fluoro-4-oxohydroquinoline-3-carboxylic acid', '7-((S)-7-Amino-5-azaspiro[2.4]Heptan-5-yl)-8-chloro-6-fluoro-1-((1R,2S)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic  acid', 'Sitafloxacin Sesquihydrate', '127199-06-8', '7-[(7r)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1s,2r)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', '7-[(7S)-7-Amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1 R,2S)-2-fluorocyclopropyl]-4-oxo-1,4-dihydro-3-quinolinecarboxyli c acid', 'Sitafloxacin', 'Sitafloxacin (hydrate)', '163253-35-8']	409.100476	2.7387500000000014	both	mcebio	pluskal_mce_1D2_M21_id
DBXNUXBLKRLWFA-UHFFFAOYSA-N	DBXNUXBLKRLWFA	NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)O	7365-82-4	"['7365-82-4', 'ACES', 'N-(Carbamoylmethyl)taurine', 'N-(2-Acetamido)-2-aminoethanesulfonic acid', '2-((2-Amino-2-oxoethyl)amino)ethanesulfonic acid', '2-[(2-Amino-2-oxoethyl)amino]ethanesulfonic acid', 'Ethanesulfonic acid, 2-[(2-amino-2-oxoethyl)amino]-', 'N-(Carbamoylmethyl)-2-aminoethanesulfonic acid', 'NSC 166668', '2-(Carbamoylmethylamino)ethanesulfonic acid', 'I5SPL5YVBY', 'MFCD00008030', 'N-[2-Acetamido]-2-aminoethanesulfonic acid', 'N-(2-Acetamido)-2-aminoethanesulphonic acid', 'NSC166668', 'NSC-166668', '2-[(carbamoylmethyl)amino]ethane-1-sulfonic acid', 'Ethanesulfonic acid, 2-((2-amino-2-oxoethyl)amino)-', 'C4H10N2O4S', 'UNII-I5SPL5YVBY', 'EINECS 230-908-4', 'AI3-62515', '2-[(Carbamoylmethyl)amino]ethanesulfonic Acid', 'ACES [MI]', 'SCHEMBL99940', 'DTXSID8064644', 'CHEBI:39060', 'ACES, >=99.0% (titration)', 'HY-D0866', 'N-(Carbamoylmethyl) taurine (ACES)', 'AKOS015892697', 'TAURINE, N-(CARBAMOYLMETHYL)-', 'ACES, BioUltra, >=99.5% (T)', 'ACES, Vetec(TM) reagent grade, 98%', 'ACES, BioXtra, >=99.0% (titration)', 'AS-67685', 'SY018218', 'ACES, BioPerformance Certified, >=99.0%', 'DB-019494', 'A0700', 'CS-0015175', 'NS00037542', 'N-(Carbamoylmethyl)-2-aminoethanesulfonicacid', '2-(2-amino-2-oxoethylamino)ethanesulfonic acid', 'F20338', '(N-(-2-Acetamido))-2-aminoethanesulfonic acid', 'A837887', 'N-(2-Acetamido)-2-aminoethanesulfonic acid ACES', 'Ultra pure, inverted exclamation markY99.5% (T)', '2-[(2-amino-2-oxo-ethyl)amino]ethanesulfonic acid', 'W-104447', '{2-[(2-Amino-2-oxoethyl)amino]ethanesulfonic} acid', 'Q10859796', 'Ethanesulfonic acid, {2-[(2-amino-2-oxoethyl)amino]-}', 'ACES, anhydrous, free-flowing, Redi-Dri(TM), >=99.0%', ""n-(2-acetamido)-2-aminoethanesulfonic acid [good's buffer component for biological research]"", 'LUQ', 'N-[(2-Amino-2-oxoethyl)amino]ethanesulfonic acid', 'FT-0629094', '7365-82-4', 'ACES', '7365-82-4']"	182.036128	-2.0508999999999986	both	mcebio	pluskal_mce_1D2_M21_id
KYVIPFHNYCKOMQ-YMRJDYICSA-N	KYVIPFHNYCKOMQ	CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C	C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	Mogroside III	['Mogroside III', '130567-83-8', 'UNII-99LVR5N10I', '99LVR5N10I', 'beta-D-Glucopyranoside, (3beta,9beta,10alpha,11alpha,24R)-3-(beta-D-glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl 6-o-beta-D-glucopyranosyl-', 'mogroside IIIx', 'mogroside IIIA', 'Mogroside-III', 'mogroside III-A', 'SCHEMBL17483174', 'CHEBI:229952', 'HY-N0500', 'AKOS040760033', 'AC-34449', 'MS-31806', 'CS-0009024', 'Q27272227', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,9.BETA.,10.ALPHA.,11.ALPHA.,24R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-11,25-DIHYDROXY-9-METHYL-19-NORLANOST-5-EN-24-YL 6-O-.BETA.-D-GLUCOPYRANOSYL-', 'Mogroside III', 'Mogroside III', '130567-83-8']	962.54503	-1.055999999999984	both	mcebio	pluskal_mce_1D2_M21_id
SATCOUWSAZBIJO-UHFFFAOYSA-N	SATCOUWSAZBIJO	Cn1cnc2c([nH]cn2)c1=N	Cn1cnc2c([nH]cn2)c1=N	1-Methyladenine	['1-Methyladenine', '5142-22-3', '1-Methyl-1H-purin-6-amine', '1H-Purin-6-amine, 1-methyl-', 'Adenine, 1-methyl-', 'N1-methyladenine', '1-methyl-7H-purin-6-imine', '1-Methyl-1H-purin-6-ylamine', '98K2TG3E3W', '6H-Purin-6-imine, 1,9-dihydro-1-methyl-', 'CHEBI:18083', 'NSC70896', 'NSC-70896', '1-Methyl-Adenine', 'EINECS 225-907-0', 'NSC 70896', 'SCHEMBL1914', 'SCHEMBL1915', 'UNII-98K2TG3E3W', '1-methyl-9H-purin-6-imine', 'CHEMBL304483', '1-METHYL-6-AMINOPURINE', '1-Methyl-1H-purin-6-amine #', 'DTXSID20199405', 'HPZMWTNATZPBIH-UHFFFAOYSA-N', 'SATCOUWSAZBIJO-UHFFFAOYSA-N', 'MFCD00010532', 'AKOS006222775', 'AKOS015918483', '6H-Purin-6-imine,9-dihydro-1-methyl-', 'AS-58999', 'PD101955', 'WLN: T56 BM DN FYN HNJ FUM H1', '1, 9-Dihydro-1-methyl-6H-Purin-6-imine', 'DB-019263', 'HY-113306', 'A3702', 'CS-0059558', 'NS00001599', '6H-Purin-6-imine, 1, 9-dihydro-1-methyl-', 'C02216', 'D93477', 'Q161642', 'Q63399494', 'InChI=1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H', '1-Methyl-6(1H)-imino-9H-purine', 'FT-0635559', 'FT-0652731', '1-Methyladenine', '1-Methyladenine', '5142-22-3']	149.070145	0.2473399999999997	positive	mcebio	pluskal_mce_1D2_M21_id
ZESRJSPZRDMNHY-YFWFAHHUSA-N	ZESRJSPZRDMNHY	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	Desoxycortone	"['Desoxycortone', '11-Deoxycorticosterone', 'desoxycorticosterone', 'Deoxycorticosterone', '21-Hydroxyprogesterone', 'Cortexone', '64-85-7', 'Deoxycortone', '11-Desoxycorticosterone', ""Reichstein's substance Q"", '4-Pregnen-21-ol-3,20-dione', 'Desossicortone', 'Desoxicortonum', ""Kendall's desoxy compound B"", '11-Dehydroxycorticosterone', 'Corticosterone, 11-deoxy-', 'Desoxycorticosteronum', '21-Hydroxy-4-pregnene-3,20-dione', 'Progesterone, 21-hydroxy-', '21-HYDROXYPREGN-4-ENE-3,20-DIONE', 'Pregn-4-ene-3,20-dione, 21-hydroxy-', '11-Deoxy Corticosterone', '1,2(3H)-Deoxycorticosterone', 'Desoxicortona', 'Desoxycortonum', 'DOC', 'NSC 11319', 'Desoxycortonum [INN-Latin]', 'EINECS 200-596-4', 'Desoxicortona [INN-Spanish]', 'UNII-40GP35YQ49', 'DTXSID0045254', 'CHEBI:16973', '40GP35YQ49', '21-hydroxy-Pregn-4-ene-3,20-dione', 'MLS000028537', 'MLS001076270', 'DTXCID8025254', '21-Hydroxy-3,20-dioxopregn-4-ene', 'Desoxycortone (INN)', '21-Hydroxy-Delta4-pregnene-3,20-dione', 'SMR000058340', 'DESOXYCORTONE [INN]', 'Desoxycortonum (INN-Latin)', 'Desoxicortona (INN-Spanish)', 'DESOXYCORTONE (MART.)', 'DESOXYCORTONE [MART.]', 'Desossicortone [DCIT]', '[4-14C]-11-deoxycorticosterone', 'NSC-11319', '1CA', '11 Decorticosterone', '11-Decorticosterone', '21 Hydroxyprogesterone', '11-deoxy-Corticosterone', 'Desoxycortone [INN:BAN]', 'Reichstein Q', 'Desoxycorticosteron', ""'Reichstein Q'"", 'CAS-64-85-7', 'NCGC00016292-01', '11-Dcortic', '21 Hydroxy 4 pregnene 3,20 dione', 'DOCA (Salt/Mix)', 'acAtate de dAsoxycortone', 'Opera_ID_581', '21-hydroxy-Progesterone', 'Prestwick0_000957', 'Prestwick1_000957', 'Prestwick2_000957', 'Prestwick3_000957', 'Kendalls desoxy compound B', 'bmse000535', 'SCHEMBL4065', 'CHEMBL1498', 'BSPBio_000954', 'SPBio_003103', 'DESOXYCORTONE [WHO-DD]', 'BDBM8582', 'BPBio1_001050', 'GTPL2871', 'DEOXYCORTICOSTERONE [MI]', 'hydroxy-4-pregnene-3,20-dione', 'H02AA02', '4-pregnene-3,20-dione-21-ol', 'HMS1570P16', 'HMS2097P16', 'HMS2235G07', 'HMS3714P16', 'D4-Pregnene-21-ol-3,20-dione', 'DESOXYCORTICOSTERONE [VANDF]', 'Tox21_110356', 'Tox21_302402', 'CMC_13409', 'LMST02030087', 'MFCD00003661', 'Delta4-Pregnene-21-ol-3,20-dione', '21-Hydroxy-D4-pregnane-3,20-dione', '21-Hydroxy-D4-pregnene-3,20-dione', 'AKOS005111365', 'Tox21_110356_1', 'CCG-220957', '21-Hydroxypregn-4-ene-3,20-dione #', 'NCGC00021304-03', 'NCGC00021304-05', 'NCGC00256184-01', '(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one', '21-Hydroxy-Delta4-pregnane-3,20-dione', '21-Hydroxyprogesterone, >=97% (HPLC)', 'AS-77189', 'HY-113414', 'AB00490029', 'CS-0059402', 'NS00005226', '(14beta)-21-hydroxypregn-4-ene-3,20-dione', 'C03205', 'D07792', 'G60883', 'Q948846', 'SR-01000003106', '21-HYDROXY-.DELTA.4-PREGNENE-3,20-DIONE', 'SR-01000003106-2', 'W-104814', 'BRD-K98521173-001-03-8', 'BD5D7BC9-0CD8-404E-9BA0-F670962012F8', '4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE', '(1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-6-en-5-one', '(8S,10R,13S,17S)-17-(2-Hydroxy-acetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one', 'Desoxycortone', 'Deoxycorticosterone', '64-85-7']"	330.219495	3.695900000000003	missing	mcebio	pluskal_mce_1D2_M21_id
WBDNTJSRHDSPSR-KPKJPENVSA-N	WBDNTJSRHDSPSR	COc1c(C=CC(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C	COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C	Licochalcone C	"['Licochalcone C', '144506-14-9', 'LicochalconeC', 'Licochalcone c [MI]', 'CHEMBL141207', 'P1H7W3812O', '(E)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one', '(2E)-3-(4-Hydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl)-1-(4-hydroxyphenyl)-2-propen-1-one', '2-Propen-1-one, 3-(4-hydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl)-1-(4-hydroxyphenyl)-, (2E)-', '2-Propen-1-one, 3-(4-hydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl)-1-(4-hydroxyphenyl)-, (E)-', 'Chalcone base + 2O, 1MeO, 1Prenyl', 'UNII-P1H7W3812O', 'Licochalcone-C', ""4,4'-Dihydroxy-2-methoxy-3-prenylchalcone"", 'SCHEMBL7194029', 'DTXSID40162737', 'HY-N0374', 'BDBM50301046', 'LMPK12120423', 'AKOS030573587', 'AC-34243', 'MS-25151', 'CS-0008919', 'EN300-6499180', 'EN300-6512984', 'Q27286010', 'Z2312381236', '3-(4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one', '((2E)-3-(4-hydroxy-2-methoxy-3-(3-methyl-2-butenyl) phenyl)-1-(4-hydroxyphenyl) -2-propen-1-one', '(2E)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one', '(E)-3-[4-Hydroxy-2-methoxy-3-(3-methyl-but-2-enyl)-phenyl]-1-(4-hydroxy-phenyl)-propenone', '3-[4-HYDROXY-2-METHOXY-3-(3-METHYLBUT-2-EN-1-YL)PHENYL]-1-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE', 'A14848', 'Licochalcone C', 'Licochalcone C', '144506-14-9']"	338.151809	2.9598400000000016	both	mcebio	pluskal_mce_1D2_M21_id
KWRMWQDKOGFMKP-UHFFFAOYSA-N	KWRMWQDKOGFMKP	O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1	O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1	DUP-734 free base	"['DUP-734 free base', 'UNII-T033730RWW', '135135-80-7', 'T033730RWW', 'CHEMBL42228', 'CHEMBL543412', 'SCHEMBL7358803', 'DTXSID80159262', 'KWRMWQDKOGFMKP-UHFFFAOYSA-N', 'BDBM50002218', 'L004958', 'Q27289493', '1-(Cyclopropylmethyl)-4-(2\'-(4""-fluorophenyl)-2\'-oxoethyl)piperidine', ""1-(cyclopropylmethyl)-4-(2'-(4''-fluorophenyl)-2'-oxo-ethyl)-piperidine"", '2-(1-(Cyclopropylmethyl)piperidin-4-yl)-1-(4-fluorophenyl)ethan-1-one', '2-(1-Cyclopropylmethyl-piperidin-4-yl)-1-(4-fluoro-phenyl)-ethanone; hydrobromide', 'ETHANONE, 2-(1-(CYCLOPROPYLMETHYL)-4-PIPERIDINYL)-1-(4-FLUOROPHENYL)-', '1-(4-Fluorophenyl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]ethanone', '135135-87-4', 'DuP 734', 'Dup-734', 'Ethanone, 2-(1-(cyclopropylmethyl)-4-piperidinyl)-1-(4-fluorophenyl)-, hydrobromide', 'C37356QT0J', '2-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(4-fluorophenyl)ethanone hydrobromide', '2-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(4-fluorophenyl)ethanone;hydrobromide', 'DuP734', 'UNII-C37356QT0J', ""1-(Cyclopropylmethyl)-4-(2'-(4''-fluorophenyl)-2'-oxoethyl)piperidine"", 'SCHEMBL467156', 'DTXSID40159263', 'MS-25572', 'HY-136281', 'CS-0127541', 'Q27275133', 'ETHANONE, 2-(1-(CYCLOPROPYLMETHYL)-4-PIPERIDINYL)-1-(4-FLUOROPHENYL)-, HYDROBROMIDE (1:1)', 'DUP-734 free base', 'DuP 734', '135135-87-4']"	275.168543	3.465790000000002	positive	mcebio	pluskal_mce_1D2_M21_id
APUDBKTWDCXQJA-QIDMFYOTSA-N	APUDBKTWDCXQJA	CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1	C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1	PIRMENOL	['PIRMENOL', '68252-19-7', 'DTXSID1043839', '68252-19-7 (free base)', '4-((2R,6S)-2,6-dimethylpiperidin-1-yl)-1-phenyl-1-(pyridin-2-yl)butan-1-ol', '129885-19-4', '4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-ol', '4-[(2r,6s)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-(pyridin-2-yl)butan-1-ol', '(+)-Pirmenol', '(-)-Pirmenol', '()-Pirmenol', '(+/-)-Pirmenol?', 'SCHEMBL9762841', 'CHEMBL2110988', 'DTXCID9023839', 'APUDBKTWDCXQJA-QIDMFYOTSA-N', 'CHEBI:135436', 'EX-A2926', 'Tox21_113702', 'AKOS032960447', 'NCGC00249926-01', '129885-18-3', 'TS-09681', 'CAS-68252-19-7', 'HY-100795', 'CS-0020441', 'NS00114379', 'D08394', 'F20698', '(+,-)-cis-alpha-[3-(2,6-dimethyl-1-piperidinyl)propyl]-alpha-phenyl-2-pyridinemethanol', '2-Pyridinemethanol, alpha-(3-(2,6-dimethyl-1-piperidinyl)propyl)-alpha-phenyl-, cis-(+)-', '2-Pyridinemethanol, alpha-(3-(2,6-dimethyl-1-piperidinyl)propyl)-alpha-phenyl-, cis-(-)-', '4-(2alpha,6alpha-Dimethylpiperidino)-1-phenyl-1-(2-pyridyl)-1-butanol', '61477-94-9', 'Pirmenol (hydrochloride)', 'pirmenol hydrochloride', 'Pirmenol.HCl', '4-((2R,6S)-2,6-Dimethylpiperidin-1-yl)-1-phenyl-1-(pyridin-2-yl)butan-1-ol hydrochloride', '4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-ol;hydrochloride', 'Pimenol', 'Pimavar', 'CI-845', 'Pirmavar (TN)', 'pirmenolhydrochloride', '4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-ol hydrochloride', 'DTXSID6021169', 'SCHEMBL11614054', 'Cl-845;()-Pirmenol hydrochlorid', 'CS-6007', 'HY-100795A', 'MS-26070', 'D06517', 'F85467', 'Cl-845;( inverted exclamation markA)-Pirmenol hydrochloride', '4-((2R,6S)-2,6-Dimethylpiperidin-1-yl)-1-phenyl-1-(pyridin-2-yl)butan-1-ol HCl', 'Cl-845; (±)-Pirmenol hydrochlorid', 'PIRMENOL', 'Pirmenol (hydrochloride)', '61477-94-9']	338.235814	4.251180000000003	positive	mcebio	pluskal_mce_1D2_M22_id
RKJXVCLOGNLZOI-UHFFFAOYSA-N	RKJXVCLOGNLZOI	O=Cc1c(O)c([N+](=O)[O-])cc(Cc2ccccc2)c1	O=Cc1c(O)c([N+](=O)[O-])cc(Cc2ccccc2)c1	5-benzyl-2-hydroxy-3-nitrobenzaldehyde	['5-benzyl-2-hydroxy-3-nitrobenzaldehyde', 'Col003', '328565-16-8', '5-benzyl-2-hydroxy-3-nitro-benzaldehyde', 'Cambridge id 5530695', 'Oprea1_863943', 'SCHEMBL25962627', 'STL377353', 'AKOS000112943', 'AKOS040732853', 'MS-23622', 'HY-124817', 'CS-0087800', 'E73481', 'AB00087598-01', 'SR-01000211613', 'SR-01000211613-1', 'BB 0246866', '5-benzyl-2-hydroxy-3-nitrobenzaldehyde', 'Col003', '328565-16-8']	257.068808	1.69655	negative	mcebio	pluskal_mce_1D2_M22_id
ITMGVSSHWMTJRR-UHFFFAOYSA-N	ITMGVSSHWMTJRR	O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1	O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1c(F)cc(F)cc1	ONC206	['ONC206', '1638178-87-6', 'UNII-OW6LM47PNK', 'ONC-206', 'OW6LM47PNK', '11-benzyl-7-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one', '4-((2,4-Difluorophenyl)methyl)-2,4,6,7,8,9-hexahydro-7-(phenylmethyl)imidazo(1,2-a)pyrido(3,4-E)pyrimidin-5(1H)-one', '7-Benzyl-4-(2,4-difluorobenzyl)-1,2,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one', 'Onc 206', 'CHEMBL4650311', 'ONC 206 [WHO-DD]', 'SCHEMBL20464679', 'ONC-206, ONC206 Powder', 'ONC206?', 'EX-A5759', 'NSC783746', 's6853', 'AKOS040742338', 'NSC-783746', 'MS-27016', 'HY-135147', 'CS-0109614', 'D87153', '11-benzyl-7-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetraazatricyclo[7.4.0.0(2),?]trideca-1(9),5-dien-8-one', 'ONC206', 'ONC206', '1638178-87-6']	408.176168	3.029180000000002	positive	mcebio	pluskal_mce_1D2_M22_id
STKUCSFEBXPTAY-DTYPFZMBSA-N	STKUCSFEBXPTAY	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Nuezhenide	['Nuezhenide', 'Specnuezhenide', '39011-92-2', '(2S,4S,E)-Methyl 3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate', 'Methyl (2S,4S,Z)-3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate', 'methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate', 'CHEMBL4781403', 'SCHEMBL26562034', 'CHEBI:183956', 'DTXSID501346301', 'HY-N0665', 'MFCD20274720', 'AKOS030573636', 'BS-17181', 'CS-0009700', 'Q-100967', '(2S,4S,E)-Methyl3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate', 'Nucenide', '4-Hydroxyphenethyl 6-O-[2-[(2S)-2beta-(beta-D-glucopyranosyloxy)-3-ethylidene-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4alpha-yl]-1-oxoethyl]-beta-D-glucopyranoside', '(8E)-Nuezhenide', 'Nuezhenide', 'Specnuezhenide', '39011-92-2']	686.2422	-3.032719999999991	both	mcebio	pluskal_mce_1D2_M22_id
PTCBNPULJWGSML-UHFFFAOYSA-N	PTCBNPULJWGSML	O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1	O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1	GDC-0276	['GDC-0276', '1494581-70-2', 'GDC0276', '4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide', '05ZYW7RU5V', 'CHEMBL3657855', 'SCHEMBL16348599', 'GTPL12779', 'BDBM145285', 'AKOS040733239', 'AT40648', 'compound 1 [PMID: 33682420]', 'compound 4 [PMID: 31012583]', 'MS-28507', 'HY-114237', 'CS-0080422', 'US8952169, 64', 'Benzamide, N-(1-azetidinylsulfonyl)-5-cyclopropyl-2-fluoro-4-(tricyclo[3.3.1.13,7]dec-1-ylmethoxy)-', 'N-(1-Azetidinylsulfonyl)-5-cyclopropyl-2-fluoro-4-(tricyclo[3.3.1.13,7]dec-1-ylmethoxy)benzamide', 'GDC-0276', 'GDC-0276', '1494581-70-2']	462.198857	3.4067700000000016	both	mcebio	pluskal_mce_1D2_M22_id
CEVOKIPNIZQANN-UHFFFAOYSA-N	CEVOKIPNIZQANN	O=C(O)CCc1cccc2c1B(O)OC2	O=C(O)CCc1cccc2c1B(O)OC2	1268335-33-6	['1268335-33-6', '3-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-7-yl)propanoic acid', 'AN3661', '3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid', '3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-7-yl)propanoic acid', 'SCHEMBL1232994', 'CHEMBL1643740', 'GTPL10084', 'CEVOKIPNIZQANN-UHFFFAOYSA-N', '3-(1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-7-yl)propanoicacid', 'MFCD22393432', 'TQ0120', 'AKOS028114778', 'MS-23118', 'HY-128204', 'CS-0095458', 'D79971', 'EN300-187417', 'A901943', 'Z1508932774', '7-(2-Carboxyethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole', '1-Hydroxy-1,3-dihydro-2,1-benzooxaborole-7-propionic acid', '1268335-33-6', 'AN3661', '1268335-33-6']	206.075039	-0.18792	negative	mcebio	pluskal_mce_1D2_M22_id
FRQMUZJSZHZSGN-HBNHAYAOSA-N	FRQMUZJSZHZSGN	CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	medroxyprogesterone	['medroxyprogesterone', '520-85-4', 'Medroxyprogesteron', 'Medroxiprogesteronum', 'Medroxiprogesterona', 'Medroxyprogesteronum', 'Medrossiprogesterone', '17-Hydroxy-6alpha-methylprogesterone', '17alpha-Hydroxy-6alpha-methylprogesterone', 'Hydroxymethylprogesterone', '6alpha-Methyl-17alpha-hydroxyprogesterone', '6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione', 'Farlutal inyectable', '17-Hydroxy-6alpha-methyl-pregn-4-ene-3,20-dione', 'Medroxyprogesteronum [INN-Latin]', 'Medroxy Progesterone', 'Medroxiprogesterona [INN-Spanish]', 'HSU1C9YRES', 'U 8840', 'UNII-HSU1C9YRES', 'HSDB 3114', '6-alpha-Methyl-17-alpha-hydroxyprogesterone', 'EINECS 208-298-6', 'NSC 27408', 'BRN 2510965', 'CHEBI:6715', 'DTXSID0036508', '(6alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6-alpha-methyl-', 'NSC-27408', 'Medroxyprogesterone (INN)', 'Medroxyprogesterone (Standard)', 'MLS000069571', 'MLS001076098', 'DTXCID8016508', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6-methyl-, (6alpha)-', 'G03AC06', '4-08-00-02211 (Beilstein Handbook Reference)', 'NSC27408', '17alpha-Hydroxy-6alpha-methyl-4-pregnene-3,20-dione', '(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one', 'SMR000058769', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6-methyl-, (6-alpha)-', 'Medrossiprogesterone [DCIT]', 'MEDROXYPROGESTERONE [INN]', 'Medroxyprogesteronum (INN-Latin)', 'Medroxiprogesterona (INN-Spanish)', 'Medroxyprogesterone [INN:BAN]', '17-Hydroxy-6.alpha.-methylprogesterone', '6-Dihydromegestrol', 'CAS-520-85-4', '17.alpha.-Hydroxy-6.alpha.-methylprogesterone', '6.alpha.-Methyl-17.alpha.-hydroxyprogesterone', 'MLS002639162', 'Farlutal inyectable (TN)', '17 alpha Hydroxy 6 alpha Methylprogesterone', '17 alpha-Hydroxy-6 alpha-Methylprogesterone', 'NCGC00183122-01', '17alpha-Hydroxy-6alpha-methylprogesterone;U8840', 'CPD000058769', 'Opera_ID_433', 'CHEMBL1390', '6alpha-Methyl-5-pregnen-17alpha-ol-3,20-dione', 'SCHEMBL37494', 'MLS001424229', 'GTPL2879', 'MEDROXYPROGESTERONE [MI]', '(6 alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione', 'HY-B0648R', '17-Hydroxy-6a-methylprogesterone', 'G03DA02', 'L02AB02', 'MEDROXYPROGESTERONE [HSDB]', 'FRQMUZJSZHZSGN-HBNHAYAOSA-N', 'HMS2052A13', 'HMS2230B08', 'MEDROXYPROGESTERONE [VANDF]', 'HY-B0648', 'MEDROXYPROGESTERONE [WHO-DD]', 'MEDROXYPROGESTERONE [WHO-IP]', 'Tox21_113401', 'LMST02030176', 'MFCD00069474', 's3635', 'AKOS015961681', 'Tox21_113401_1', 'CCG-101111', 'NC00361', 'MRF-0000022', '17-Hydroxy-6-methylprogesterone;U8840', 'NCGC00023064-04', 'NCGC00023064-05', 'AC-14528', 'MS-25295', 'CS-0694930', 'M3113', 'NS00009207', 'C07119', 'C75441', 'D08166', 'Pregn-4-ene-3, 17-hydroxy-6.alpha.-methyl-', '17-hydroxy-6alpha-methylpregn-4-ene-3,20-dione', 'A899740', 'Q416667', '(6?)-17-Hydroxy-6-methylpregn-4-ene-3,20-dione', 'MEDROXYPROGESTERONE ACETATE IMPURITY B [WHO-IP]', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6alpha-methyl-', 'Medroxyprogesterone, VETRANAL(TM), analytical standard', 'Pregn-4-ene-3, 17-hydroxy-6-methyl-, (6.alpha.)-', 'Z1501485367', '17-HYDROXY-6.ALPHA.-METHYLPREGN-4-ENE-3,20-DIONE', 'MEDROXYPROGESTERONE ACETATE IMPURITY B [EP IMPURITY]', 'PREN-4-ENE-3,20-DIONE, 17-HYDROXY-6-METHYL-, (6ALPHA)-', '(6S,8R,10R,13S,17R)-17-Acetyl-17-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one', '(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', '17|A-Hydroxy-6|A-methylprogesterone;U8840', '17α-Hydroxy-6α-methylprogesterone; U8840', 'medroxyprogesterone', 'Medroxyprogesterone', '520-85-4']	344.235145	4.084400000000003	positive	mcebio	pluskal_mce_1D2_M22_id
IPCYZQQFECEHLI-UHFFFAOYSA-N	IPCYZQQFECEHLI	Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2	Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2	AZD-8529	['AZD-8529', '1092453-15-0', 'AZD-8529 free base', 'AZD8529', '7-methyl-5-[3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one', 'CHEMBL3937907', '1092453-15-0 (free base)', '6H81G454I7', '7-Methyl-5-(3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl)-2-(4-(trifluoromethoxy)benzyl)-1-oxo-2,3-dihydro-1H-isoindole', '7-Methyl-5-(3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl)-2-(4-(trifluoromethoxy)benzyl)isoindolin-1-one', '7-Methyl-5-(3-piperazin-1-ylmethyl-(1,2,4)oxadiazol-5-yl)-2-(4-trifluoromethoxybenzyl)-2,3-dihydroisoindol-1-one', '7-methyl-5-(3-piperazin-1-ylmethyl-[1,2,4]oxadiazol-5-yl)-2-(4-trifluoromethoxybenzyl)-2,3-dihydroisoindol-1-one', 'GTPL7678', 'SCHEMBL2124540', 'UNII-6H81G454I7', 'WLZ3364', 'AZD 8529 [WHO-DD]', 'IPCYZQQFECEHLI-UHFFFAOYSA-N', 'AZD 8529', 'EX-A7769', 'BDBM50194618', 'AKOS040732509', 'MS-29057', 'HY-107457', 'CS-0028525', 'Q27074805', '7-methyl-5-(3-piperazin-1-ylmethyl(1,2,4)oxadiazol-5-yl)-2-(4-trifluoromethoxybenzyl)-2,3-dihydroisoindol-1-one', '1314217-69-0', 'AZD-8529 (mesylate)', 'AZD-8529 mesylate', '29K1DH0MV7', 'methanesulfonic acid;7-methyl-5-[3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one', '1H-Isoindol-1-one, 2,3-dihydro-7-methyl-5-(3-(1-piperazinylmethyl)-1,2,4-oxadiazol-5-yl)-2-((4-(trifluoromethoxy)phenyl)methyl)-, methanesulfonate (1:1)', '7-Methyl-5-(3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl)-2-(4-(trifluoromethoxy)benzyl)isoindolin-1-one methanesulfonate', 'UNII-29K1DH0MV7', 'SCHEMBL2585975', 'HY-107457A', 'AC-36778', 'MS-30450', 'CS-0028526', 'A937414', 'AZD-8529', 'AZD-8529 (mesylate)', '1314217-69-0']	487.183124	2.38884	positive	mcebio	pluskal_mce_1D2_M22_id
LQVMQEYROPXMQH-UHFFFAOYSA-N	LQVMQEYROPXMQH	O=C(O)CCC(=O)c1cc2c(cc1)oc1ccccc12	O=C(O)CCC(=O)c1cc2c(cc1)oc1ccccc12	Furobufen	['Furobufen', '38873-55-1', 'AY 21367', 'AY-21,367', 'gamma-Oxo-2-dibenzofuranbutyric acid', '2-Dibenzofuranbutanoic acid, .gamma.-oxo-', '2-DIBENZOFURANBUTANOIC ACID, gamma-OXO-', 'NSC-89140', 'HW206V7TUA', 'AY-21367', 'NSC89140', '.gamma.-Oxo-2-dibenzofuranbutyric acid', '4-Dibenzo[b,d]furan-2-yl-4-oxobutanoic acid', 'Furobufenum [INN-Latin]', 'Furobufene [French]', 'Furobufeno [Spanish]', 'Furobufene', 'Furobufeno', 'Furobufenum', 'Furobufen [USAN:INN]', 'Furobufene [INN-French]', 'Furobufeno [INN-Spanish]', 'NSC 89140', 'UNII-HW206V7TUA', '4-dibenzofuran-2-yl-4-oxobutanoic acid', 'BRN 0250326', 'FUROBUFEN [INN]', 'Furobufen (USAN/INN)', 'FUROBUFEN [USAN]', 'SCHEMBL43450', '5-18-08-00461 (Beilstein Handbook Reference)', 'CHEMBL2107411', 'DTXSID50192126', 'LQVMQEYROPXMQH-UHFFFAOYSA-N', 'BCP29745', 'EX-A3764', 'gamma-Oxo-2-dibenzofuranbutanoic acid', 'AKOS040741774', '4-dibenzofuran-2-yl-4-oxo-butanoic acid', 'MS-23790', 'HY-105808', 'CS-0026688', 'NS00123274', 'D04277', 'Q27280131', '4-{8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-4-oxobutanoic acid', 'Furobufen', 'Furobufen', '38873-55-1']	268.073559	2.721950000000001	negative	mcebio	pluskal_mce_1D2_M22_id
IWXNYAIICFKCTM-UHFFFAOYSA-N	IWXNYAIICFKCTM	CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1	CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1	Cariporide	['Cariporide', '159138-80-4', 'Hoe-642', 'N-(Diaminomethylene)-4-isopropyl-3-(methylsulfonyl)benzamide', 'Cariporide [INN]', 'N-(diaminomethylidene)-3-methylsulfonyl-4-propan-2-ylbenzamide', 'N-(Aminoiminomethyl)-4-(1-methylethyl)-3-(methylsulfonyl)benzamide', 'HOE642', 'Benzamide, N-(aminoiminomethyl)-4-(1-methylethyl)-3-(methylsulfonyl)-', 'CHEMBL436559', '7E3392891K', 'n-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide', 'N-(4-Isopropyl-3-methanesulfonyl-benzoyl)-guanidine', '4-isopropyl-3-(methylsulfonyl)benzoyl-guanidine methanesulfonate', 'UNII-7E3392891K', 'CARIPORIDE [MI]', 'CARIPORIDE [WHO-DD]', 'SCHEMBL39639', 'Cariporide, >=98% (HPLC)', 'DTXSID8047345', 'EX-A886', 'IWXNYAIICFKCTM-UHFFFAOYSA-N', 'BCP15215', 'BDBM50058759', 'BDBM50234609', 'MFCD00864683', 's5814', 'AKOS015854493', 'AKOS025142097', 'CS-6968', 'DB06468', 'NCGC00247951-01', 'AC-14535', 'AC-31727', 'DS-11823', 'HY-19693', '3-methylsulfonyl-4-i-propylbenzoylguanidine', 'FT-0602930', 'NS00070850', '4-isopropyl-3-methylsulphonylbenzoyl-guanidine', 'J-009566', 'Q5039665', 'N-carbamimidoyl-3-methanesulfonyl-4-(propan-2-yl)benzamide', 'N-(4-Isopropyl-3-methanesulfonyl-benzoyl)-guanidine (Cariporide)', 'N-(4-Isopropyl-3-methanesulfonyl-benzoyl)-guanidine(Cariporide)', 'N-(diaminomethylidene)-3-(methylsulfonyl)-4-(propan-2-yl)benzamide', 'BENZAMIDE, N-(DIAMINOMETHYLENE)-4-(1-METHYLETHYL)-3-(METHYLSULFONYL)-', '159138-73-5', 'BENZAMIDE,N-(AMINOIMINOMETHYL)-4-(1-METHYLETHYL)-3-(METHYLSULFONYL)-', 'DB-043416', 'Cariporide', 'Cariporide', '159138-80-4']	283.099062	0.4096700000000002	both	mcebio	pluskal_mce_1D2_M22_id
IYSYLWYGCWTJSG-XFXZXTDPSA-N	IYSYLWYGCWTJSG	CC(C)(C)[N+]([O-])=Cc1ccccc1	CC(C)(C)/[N+]([O-])=C/c1ccccc1	n-tert-butyl-alpha-phenylnitrone	['n-tert-butyl-alpha-phenylnitrone', '3376-24-7', 'Phenyl-N-tert-butylnitrone', 'N-tert-butyl-1-phenylmethanimine oxide', 'N-tert-Butyl-|A-phenylnitrone', 'N-TERT-BUTYL-D9-PHENYL-D5-NITRONE', '119391-92-3', 'benzylidene-tert-butylamine oxide', 'Pbn [MI]', 'MFCD00008799', '52392-70-8', 'n-tert-butyl phenyl nitrone', '(Z)-benzylidene(tert-butyl)azane oxide', 'PHENYL T-BUTYLNITRONE', 'N-tert-Butyl-a-phenylnitrone', 'Phenyl t-butylnitrone [INCI]', '3I91332OPG', 'N-tert-Butyl-.alpha.-phenylnitrone', '2-Methyl-N-(phenylmethylene)-2-propanamine N-oxide', 'N-t-Butyl-alpha-phenylnitrone', '(Z)-N-tert-Butyl-1-phenylmethanimine oxide', 'N-Benzylidene-2-methylpropan-2-amine oxide', '(Z)-N-(tert-Butyl)-1-phenylmethanimine oxide', '2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide', '2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide, (N(Z))-', 'N-Benzylidene-tert-butylamine N-oxide', 'UNII-3I91332OPG', '(Z)-N-Benzylidene-2-methylpropan-2-amine oxide', 'Phenyl Tert-Butyl Nitrone', 'N-ert-utyl-lpha-henylnitrone', 'CHEMBL13210', 'AKOS015888338', 'AKOS025310189', 'GS-3623', 'N-tert-Butyl-alpha-phenylnitrone [PBN]', '(Z)-N-tert-Butyl-1-phenylmethanimineoxide', 'HY-128463', 'B1701', 'CS-0099161', 'NS00015108', 'F11340', 'A919030', 'J-019319', 'F0001-0991', 'azane, (1,1-dimethylethyl)(phenylmethylene)-, oxide, (Z)-', 'InChI=1/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9', 'n-tert-butyl--phenylnitrone', 'Phenyl N-t-butylnitrone', 'N-Benzylidene-N-(2-methyl-2-propanyl)amine oxide', 'N-tert-Butyl-α-phenylnitrone', 'n-tert-butyl-alpha-phenylnitrone', 'N-tert-Butyl-α-phenylnitrone', '3376-24-7']	177.115364	2.3595900000000007	positive	mcebio	pluskal_mce_1D2_M23_id
UIEBLUZPSFAFOC-UHFFFAOYSA-N	UIEBLUZPSFAFOC	CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1	CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1	1254944-66-5	['1254944-66-5', 'SR8278', 'SR 8278', 'SR-8278', 'ethyl 2-{[5-(methylsulfanyl)thiophen-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate', 'CHEMBL4754504', 'ethyl 2-(5-(methylthio)thiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate', 'ethyl 2-(5-methylsulfanylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate', '1,2,3,4-Tetrahydro-2-[[5-(methylthio)-2-thienyl]carbonyl]-3-isoquinolinecarboxylic acid ethyl ester', 'GTPL2904', 'SCHEMBL20488638', 'DTXSID80693813', 'SR8278, >=98%, semisolid', 'EX-A4711', 'BDBM50560413', 'AKOS024458171', 'AC-36621', 'AS-16390', 'HY-14415', 'SR 8278?', 'CS-0003348', 'D80535', 'A899051', 'J-005234', 'Q27088866', 'ethyl2-(5-methylsulfanylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate', 'ETHYL 2-[5-(METHYLSULFANYL)THIOPHENE-2-CARBONYL]-3,4-DIHYDRO-1H-ISOQUINOLINE-3-CARBOXYLATE', '1254944-66-5', 'SR8278', '1254944-66-5']	361.080635	3.3280600000000025	positive	mcebio	pluskal_mce_1D2_M23_id
GJQPMPFPNINLKP-UHFFFAOYSA-N	GJQPMPFPNINLKP	NS(=O)(=O)c1cc(S(N)(=O)=O)c(Cl)c(Cl)c1	NS(=O)(=O)c1cc(S(N)(=O)=O)c(Cl)c(Cl)c1	dichlorphenamide	['dichlorphenamide', 'Diclofenamide', '120-97-8', '4,5-dichlorobenzene-1,3-disulfonamide', 'Dichlofenamide', 'Dichlorophenamide', 'Daranide', 'Antidrasi', 'Dichlorphenamid', 'Glaucol', 'Oratrol', '1,3-Benzenedisulfonamide, 4,5-dichloro-', 'Diclofenamid', 'Glauconide', 'Barastonin', 'Diclofenamida', 'Diclofenamidum', 'Glajust', 'Glaumid', 'Glafco', '4,5-Dichloro-m-benzenedisulfonamide', '1,3-Disulfamyl-4,5-dichlorobenzene', '1,3-Disulfamoyl-4,5-dichlorobenzene', '4,5-Dichloro-1,3-disulfamoylbenzene', 'Dasanide', 'Keveyis', '3,4-Dichloro-5-sulfamylbenzenesulfonamide', 'Diclofenamidum [INN-Latin]', 'Diclofenamida [INN-Spanish]', '4,5-Dichloro-1,3-benzenedisulfonamide', 'CB 8000', 'Dichlorphenamide (USP)', 'm-Benzenedisulfonamide, 4,5-dichloro-', 'HSDB 3267', 'UNII-VVJ6673MHY', 'EINECS 204-440-6', 'VVJ6673MHY', 'BRN 2703329', 'Diclofenamide [INN]', 'Dichlorphenamide (Diclofenamide)', 'DTXSID1022922', 'CHEBI:101085', 'Dichlorphenamide [USP]', 'CHEMBL17', '4,5-Dichloro-benzene-1,3-disulfonic acid diamide', 'DTXCID402922', 'NCGC00016371-01', 'CAS-120-97-8', 'Diclofenamidum (INN-Latin)', 'Diclofenamida (INN-Spanish)', 'DICLOFENAMIDE (MART.)', 'DICLOFENAMIDE [MART.]', 'DICHLORPHENAMIDE (USP-RS)', 'DICHLORPHENAMIDE [USP-RS]', 'DICHLORPHENAMIDE (USP IMPURITY)', 'DICHLORPHENAMIDE [USP IMPURITY]', 'DICHLORPHENAMIDE (USP MONOGRAPH)', 'DICHLORPHENAMIDE [USP MONOGRAPH]', 'Daranide (TN)', 'Dichlorophenamide (DCP)', 'Diclorfenamida', 'Diclorfenammide', 'sulfonamide 4', '2pou', '4,5-Dichloro-m-benzendisulfonamide', 'Keveyis (TN)', 'Prestwick_1071', 'DARAMIDE', 'DICHLOFENAMID', 'Dichlorophenamide, DCP', 'Prestwick0_000809', 'Prestwick1_000809', 'Prestwick2_000809', 'Prestwick3_000809', 'Diclofenamide (JAN/INN)', 'DICLOFENAMIDE [JAN]', 'BSPBio_000677', 'DICHLORPHENAMIDE [MI]', 'MLS002154010', 'SCHEMBL112376', 'SPBio_002598', 'DICHLORPHENAMIDE [HSDB]', 'DICLOFENAMIDE [WHO-DD]', 'BPBio1_000745', 'GTPL6807', 'BDBM10883', 'AMY7513', 'S01EC02', 'HMS1570B19', 'HMS2097B19', 'HMS2236I07', 'HMS3373G04', 'HMS3655H06', 'HMS3714B19', 'HMS3745K19', 'BCP22591', 'EX-A1311', 'HY-B0397', 'Tox21_110401', 'CB8000', 'MFCD00148948', 's2177', '4,5-dichlorobenzene1,3-disulfonamide', 'DICHLORPHENAMIDE [ORANGE BOOK]', 'AKOS015899860', 'CCG-220809', 'DB01144', '4,5-Dicholorobenzene-1,3-disulfonamide', 'NCGC00016371-02', 'NCGC00016371-04', 'NCGC00016371-05', 'NCGC00016371-06', 'NCGC00016371-08', 'AC-25007', 'AS-63955', 'I7A', 'SMR001233338', '4,5-Dichloro-1,3-benzenedisulfonamide #', 'DICHLORPHENAMIDE, SECONDARY STANDARD', 'FT-0648264', 'NS00004452', 'SW197138-3', 'A21072', 'C07459', 'D00518', 'EN300-761460', 'F90397', 'SR-01000841825', 'Q3706987', 'SR-01000841825-2', 'W-108466', 'BRD-K71499074-001-03-8', 'Z2037279821', 'Dichlorphenamide, United States Pharmacopeia (USP) Reference Standard', 'Diclofenamide; Dichlofenamide; Daranide; 4,5-dichlorobenzene-1,3-disulfonamide', 'dichlorphenamide', 'Dichlorphenamide', '120-97-8']	303.914604	0.0721800000000009	negative	mcebio	pluskal_mce_1D2_M23_id
FUJLYHJROOYKRA-QGZVFWFLSA-O	FUJLYHJROOYKRA	CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	NCGC00024645-01	['NCGC00024645-01', 'Tocris-0548', 'CHEMBL1318810', 'SCHEMBL18472042', '25518-54-1', 'Lauroylcarnitine', 'Dodecanoylcarnitine', 'Lauroyl-L-carnitine', '(-)-Lauroylcarnitine', 'Dodecanoyl-L-carnitine', '(R)-Dodecanoylcarnitine', 'L-Carnitine dodecanoyl ester', 'Lauroyl-L(-)-carnitin', 'O-lauroyl-L-carnitine', 'Lauroyllevocarnitine', '(3R)-3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate', 'O-dodecanoyl-L-carnitine', 'W05IWQ0V44', '(R)-3-(dodecanoyloxy)-4-(trimethylammonio)butanoate', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, laurate, L-', '(3R)-3-DODECANOYLOXY-4-TRIMETHYLAMMONIO-BUTANOATE', 'C12 Carnitine', 'Lauroyl-L(-)-carnitin [German]', 'UNII-W05IWQ0V44', 'L-LAUROYLCARNITINE', 'O-dodecanoyl-R-carnitine', '(3R)-3-dodecanoyloxy-4-(trimethylazaniumyl)butanoate', 'SCHEMBL1958560', 'LAUROYL-L(-)-CARNITINE', 'CHEBI:77086', 'DTXSID001036034', 'LMFA07070062', 'AKOS037646352', '1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-((1-oxododecyl)oxy)-, inner salt, (R)-', 'AS-68308', 'Lauroyl-L-carnitine, >=97.0% (TLC)', 'C12 Carnitine, lauroyl L-carnitine, powder', 'HY-113166', 'CS-0062327', '(3R)-3-(dodecanoyloxy)-4-(trimethylammonio)butanoate', 'Q27146632', '1-PROPANAMINIUM, 3-CARBOXY-N,N,N-TRIMETHYL-2-((1-OXODODECYL)OXY)-, INNER SALT, (2R)-', 'NCGC00024645-01', 'Dodecanoylcarnitine', '25518-54-1']	344.279535	4.000000000000002	positive	mcebio	pluskal_mce_1D2_M23_id
VRTKXFMWBVSAET-UHFFFAOYSA-N	VRTKXFMWBVSAET	CCN1CCn2c3c(CCCC31)c1c2ccc(Br)c1	CCN1CCn2c3c(CCCC31)c1c2ccc(Br)c1	Antidepressant agent 1	['Antidepressant agent 1', '67411-41-0', '12-bromo-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene', 'CBMicro_041626', 'CBMicro_042276', 'Oprea1_286886', 'CHEMBL1907134', 'BDBM420292', 'HMS1613I19', 'AKOS001637843', 'MS-24710', 'BIM-0041847.P002', 'HY-136171', 'CS-0120257', 'G13104', 'Antidepressant agent 1', 'Antidepressant agent 1', '67411-41-0']	318.073161	3.5788600000000024	positive	mcebio	pluskal_mce_1D2_M23_id
OFBIFZUFASYYRE-UHFFFAOYSA-N	OFBIFZUFASYYRE	CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1	CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1	flumazenil	['flumazenil', '78755-81-4', 'Anexate', 'Flumazepil', 'Romazicon', 'Lanexat', 'Mazicon', 'Ro 15-1788', 'fumazenil', 'Flumazenilum', 'Flumazenilo', 'Flumazenilum [Latin]', 'Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate', 'Flumazenilo [Spanish]', 'Ro-15-1788', 'Flumazenil (Ro 15-1788)', 'C15H14FN3O3', 'Flumazil', '[11C]flumazenil', 'Ro 151788', 'ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate', 'NSC-759193', 'Ro15-1788', 'BRN 4763661', 'CHEBI:5103', 'DTXSID2023064', 'UNII-40P7XK9392', 'RO-151788', 'Ro 15-1788/000', 'CHEMBL407', '40P7XK9392', 'RO-1722', 'Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate', 'MLS000028850', 'Ro-151788000', 'DTXCID703064', '4H-Imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester', 'ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate', 'RO-41-8157', 'Ro-15-1788/000', 'Flumazenil [USAN:USP:INN:BAN]', 'MFCD00242764', 'Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate', 'Ethyl 8-fluoro-5-methyl-5,6-dihydro-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate', 'Flumazenilum (Latin)', 'NSC 759193', 'NCGC00015439-06', 'SMR000058450', 'FLUMAZENIL (MART.)', 'FLUMAZENIL [MART.]', 'Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate', 'FLUMAZENIL (USP-RS)', 'FLUMAZENIL [USP-RS]', 'FLUMAZENIL (EP MONOGRAPH)', 'FLUMAZENIL [EP MONOGRAPH]', 'FLUMAZENIL (USP MONOGRAPH)', 'FLUMAZENIL [USP MONOGRAPH]', 'Flumazenil (USAN:USP:INN:BAN)', '[3H]Ro15-1788', 'CAS-78755-81-4', 'SR-01000075879', 'Flumenazil', 'Roma', '[11C]flumazenil (PET ligand)', 'Romazicon (TN)', 'ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate', 'FYP', 'Flumazenil- Bio-X', 'Tocris-1328', 'FLUMAZENIL [MI]', 'FLUMAZENIL [INN]', 'FLUMAZENIL [JAN]', 'Opera_ID_1516', 'FLUMAZENIL [USAN]', 'Lopac-F-6300', 'FLUMAZENIL [VANDF]', 'Biomol-NT_000285', 'UPCMLD-DP137', 'FLUMAZENIL [WHO-DD]', 'Lopac0_000506', 'SCHEMBL79030', 'Flumazenil (JAN/USP/INN)', 'MLS000759529', 'MLS001076354', 'MLS001424108', 'BIDD:GT0766', 'Flumazenil, 1mg/ml in Ethanol', 'BPBio1_001190', 'GTPL4192', 'GTPL4367', 'FLUMAZENIL [ORANGE BOOK]', 'UPCMLD-DP137:001', 'BDBM26263', 'V03AB25', 'HMS2051D17', 'HMS2089B15', 'HMS2234F06', 'HMS3261F13', 'HMS3267P09', 'HMS3374E10', 'HMS3393D17', 'HMS3412G20', 'HMS3657K11', 'HMS3676G20', 'HMS3884G11', 'Pharmakon1600-01505701', 'AMY39505', 'BCP07573', 'HY-B0009', 'Flumazenil, >99% (HPLC), solid', 'Tox21_110148', 'Tox21_500506', 'HB0915', 'NSC759193', 'PDSP1_001778', 'PDSP2_001761', 's1332', 'AKOS015888159', 'Tox21_110148_1', 'AC-6846', 'CCG-100968', 'CS-0629', 'DB01205', 'LP00506', 'NC00218', 'SDCCGSBI-0050490.P003', 'NCGC00015439-01', 'NCGC00015439-02', 'NCGC00015439-03', 'NCGC00015439-04', 'NCGC00015439-05', 'NCGC00015439-07', 'NCGC00015439-08', 'NCGC00015439-09', 'NCGC00015439-11', 'NCGC00015439-14', 'NCGC00015439-22', 'NCGC00025116-01', 'NCGC00025116-02', 'NCGC00025116-03', 'NCGC00025116-04', 'NCGC00025116-05', 'NCGC00261191-01', 'AS-13923', 'BF164469', 'SBI-0050490.P002', 'DB-056331', 'EU-0100506', 'F0958', 'NS00010398', 'SW197598-2', 'C07825', 'D00697', 'EN300-123018', 'F 6300', 'AB00572626-12', 'AB00572626-13', 'AB00572626_14', 'AB00572626_15', 'A839484', 'Q421920', 'Q-201122', 'SR-01000075879-1', 'SR-01000075879-3', 'SR-01000075879-7', 'BRD-K98769987-001-01-3', 'BRD-K98769987-001-12-0', 'Z1546610479', 'Flumazenil, United States Pharmacopeia (USP) Reference Standard', '4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8- fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester', '8-Fluoro-5,6-dihydro-5-methyl-6-oxo -4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic  acid, ethyl ester', '8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester', '8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester', 'ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0,2,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate', 'ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate', 'ethyl 8-fluoranyl-5-methyl-6-oxidanylidene-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate', 'Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a] [1,4]benzodiazepine-3-carboxylate', 'ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]-benzodiazepine-3-carboxylate', 'Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxylate', 'Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate #', 'Flunarizin', 'Flumazenil 100 microg/mL in Acetonitrile', 'F-145', 'FT-0630863', 'ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.', '8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, ethyl ester', 'flumazenil', 'Flumazenil', '78755-81-4']	303.10192	1.41956	positive	mcebio	pluskal_mce_1D2_M23_id
KSEBMYQBYZTDHS-HWKANZROSA-N	KSEBMYQBYZTDHS	COc1c(O)ccc(C=CC(=O)O)c1	COc1c(O)ccc(/C=C/C(=O)O)c1	ferulic acid	"['ferulic acid', 'trans-Ferulic Acid', '1135-24-6', '537-98-4', '4-Hydroxy-3-methoxycinnamic acid', 'trans-4-Hydroxy-3-methoxycinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', '(E)-Ferulic acid', 'Coniferic acid', 'ferulate', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-', 'Ferulic acid, trans-', '3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-', '3-methoxy-4-hydroxycinnamic acid', 'Fumalic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-', '(E)-4-Hydroxy-3-methoxycinnamic acid', 'UNII-AVM951ZWST', ""(E)-4'-Hydroxy-3'-methoxycinnamic acid"", '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-', 'AVM951ZWST', '4-Hydroxy-3-methoxy cinnamic acid', 'EINECS 208-679-7', 'Cinnamic acid, 4-hydroxy-3-methoxy-, trans-', 'MFCD00004400', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-', '(E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', 'CCRIS 3256', 'CCRIS 7127', 'CIS-FERULICACID', 'CHEBI:17620', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'HSDB 7663', 'NSC 2821', 'NSC-2821', 'EINECS 214-490-0', 'NSC 51986', 'NSC-51986', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', 'NSC 674320', 'Fumalic acid (Ferulic acid)', '4-Hydroxy-3-methoxycinnamate', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid', 'CHEMBL32749', '3-(4-Hydroxy-3-methoxyphenyl)propenoic acid', 'NSC2821', '3-Methoxy-4-hydroxy-trans-cinnamate', 'NSC-674320', '97274-61-8', '3-methoxy-4-hydroxy-trans-cinnamic acid', '(E)-Ferulate', 'trans-Ferulic Acid (purified by sublimation)', 'Trans-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', '4-HYDROXY-3-METHOXY-D3-CINNAMIC ACID', 'FERULIC ACID (USP-RS)', 'FERULIC ACID [USP-RS]', 'CINNAMIC ACID,4-HYDROXY,3-METHOXY   FERULIC ACID', 'caffeic acid 3-methyl ether', 'ferulic acid, (E)-isomer', 'SMR000112202', '3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'DTXSID5040673', 'ferulasaure', 'Ferulicacid', 'trans-Ferulate', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', 'CCRIS 7575', 'trans-FerulicAcid', 'Ferulic acid, E-', '(E)-Coniferic acid', 'trans-4-Hydroxy-3-methoxycinnamicacid', 'Ferulic acid (M5)', 'Ferulic Acid ,(S)', 'FERULIC-ACID', 'Spectrum5_000554', 'bmse000459', 'bmse000587', 'bmse010211', 'FERULIC ACID [MI]', 'trans-Ferulic acid, 99%', 'FERULIC ACID [HSDB]', 'FERULIC ACID [INCI]', 'SCHEMBL15673', 'BSPBio_003168', 'MLS001066385', 'MLS001332483', 'MLS001332484', 'MLS002207079', 'MLS006011435', 'SPECTRUM1501017', 'trans-Ferulic acid, >=99%', 'FERULIC ACID [WHO-DD]', 'DTXCID3020673', 'DTXSID70892035', 'HMS1921D05', 'HMS2269P04', '(E)-4-Hydroxy-3-methoxycinnamate', 'trans-4-Hydroxy-3-methoxycinnamate', 'BCP21231', 'BCP21789', 'HY-N0060', 'NSC51986', 'STR00961', '(E)-4-hydroxy-3-methoxy-Cinnamate', 'TRANS-FERULIC ACID [WHO-DD]', '(E)4-hydroxy-3-methoxycinnamic acid', 'AC7905', 'BDBM50214744', 'CCG-38860', 's2300', 'AKOS000263735', 'AC-7965', 'BCP9000163', 'DB07767', 'PS-3435', 'SDCCGMLS-0066667.P001', 'trans-3-methoxy-4-hydroxycinnamic acid', '(E)-4-hydroxy-3-methoxy-Cinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)propenoate', '4-Hydroxy-3-methoxycinnamic acid, trans', 'NCGC00094889-01', 'NCGC00094889-02', 'NCGC00094889-03', 'NCGC00094889-04', '1ST40035', 'AC-10321', 'BS-17543', 'SMR004703246', 'AM20060784', 'CS-0007108', 'F1257', 'H0267', 'NS00068201', 'SW219616-1', 'EN300-16798', 'C01494', 'F-2000', 'A829775', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH)', 'Q417362', 'SR-01000765539', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoicacid', 'J-002980', 'SR-01000765539-3', 'Z56782558', '(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoic acid', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH) [DSC]', '055E203F-B305-4B7F-8CE7-F9C0C03AB609', '3986A1BE-A670-4B06-833B-E17253079FD8', 'Ferulic acid, European Pharmacopoeia (EP) Reference Standard', 'trans-Ferulic acid, certified reference material, TraceCERT(R)', 'Diethyl2-(acetamido)-2-(2-(bromomethyl)-5-nitrobenzyl)malonate', 'Ferulic acid, United States Pharmacopeia (USP) Reference Standard', 'trans-Ferulic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'Ferulic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13', 'ferulic acid (trans-4-hydroxy-3-methoxycinnamic acid)', 'Ferulic Acid, Synthetic', 'ALBB-013505', 'BBL010345', 'STK801551', '831-85-6', 'ferulic acid', 'Ferulic acid', '1135-24-6']"	194.057909	0.5190699999999999	missing	mcebio	pluskal_mce_1D2_M23_id
ZPFRAPVRYLGYEC-UHFFFAOYSA-N	ZPFRAPVRYLGYEC	COc1cc(OC)c(CCC(=O)c2ccc(O)cc2)c(OC)c1	COc1cc(OC)c(CCC(=O)c2ccc(O)cc2)c(OC)c1	Loureirin B	"['Loureirin B', '119425-90-0', '1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one', '1-Propanone, 1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-', 'P47L69798O', 'Propan-1-one, 1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-', 'LOUREIRIN-B', 'LR-B', 'UNII-P47L69798O', 'SCHEMBL7193972', 'DTXSID30152460', 'CHEBI:228886', 'HY-N1504', 'LMPK12120604', 'MFCD07781421', 's3242', 'ZB1870', 'AKOS030573528', 'CS-7882', 'AC-32577', 'AS-78722', ""4'-hydroxy-2,4,6-trimethoxydihydrochalcone"", 'Q-100093', 'Q27286113', 'FT-0725890', 'A14849', 'Loureirin B', 'Loureirin B', '119425-90-0']"	316.131074	1.27444	negative	mcebio	pluskal_mce_1D2_M23_id
BDNFQGRSKSQXRI-XMMPIXPASA-N	BDNFQGRSKSQXRI	c1ccc(C(OC2CCCN(CCc3cc4c(cc3)OCO4)C2)c2ccccc2)cc1	c1ccc(C(O[C@@H]2CCCN(CCc3cc4c(cc3)OCO4)C2)c2ccccc2)cc1	Zamifenacin	['Zamifenacin', '127308-82-1', 'Zamifenacin [INN]', '(R)-3-(Benzhydryloxy)-1-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)piperidine', 'DTXSID9047257', '(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine', 'Y88Q418Y7M', 'UK-76654-2 [AS FUMARATE]', 'Piperidine, 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(diphenylmethoxy)-, (3R)-', 'UNII-Y88Q418Y7M', 'UK-76654', 'ZAMIFENACIN [MART.]', '(3-Diphenylmethoxy-1-(3,4)-methylenedioxyphenethyl)piperidine', 'CHEMBL27507', 'SCHEMBL311829', 'DTXCID7027257', 'CHEBI:93417', 'BCP28100', 'Tox21_300210', 'UK-76654-2 FREE BASE', 'AKOS022182209', 'NCGC00247932-01', 'NCGC00254011-01', 'MS-27221', 'HY-123337', 'CAS-127308-82-1', 'CS-0082527', 'BRD-K80451230-051-01-8', 'Q27165120', '(R)-3-(Diphenylmethoxy)-1-(3,4-(methylenedioxy)phenetyl)piperidene', '(+/-)-1-(2-(1,3-Benzodioxol-5-yl)ethyl)-3-(diphenylmethoxy)piperidine', '(R)-3-(Diphenylmethoxy)-1-(3,4-(methylenedioxy)phenethyl)piperidine', 'Piperidine, 1-(2-(1,3-benzodioxol-5-yl)ethyl)-3-(diphenylmethoxy)-, (R)-', '127308-98-9', 'Zamifenacin (fumarate)', 'ZAMIFENACIN FUMARATE', 'ZAMIFENACINFUMARATE', 'YCS9BM2UNR', 'UK 76654', 'UK-76654-2', '(3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;(E)-but-2-enedioic acid', '(R)-3-(Benzhydryloxy)-1-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)piperidine fumarate', '(3R)-1-[2-(1-,3-Benzodioxol-5-yl)ethyl]-3-(diphenylmethoxy)piperidine fumarate', '(R)-3-(Benzhydryloxy)-1-(2-(benzo(d)(1,3)dioxol-5-yl)ethyl)piperidine fumarate', 'Piperidine, 1-(2-(1,3-benzodioxol-5-yl)ethyl)-3-(diphenylmethoxy)-, (3R)-, (2E)-2-butenedioate (1:1)', 'Piperidine, 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(diphenylmethoxy)-, (3R)-, (2E)-2-butenedioate (1:1)', 'UK-76654 (fumarate)', 'UNII-YCS9BM2UNR', 'UK-76654 fumarate', 'SCHEMBL3227612', 'HMS3269D09', 'HMS3413H19', 'HMS3677H19', 'CFA30898', 'AKOS024457179', 'BS-46147', 'HY-107649', 'CS-0029052', 'E74764', 'J-005480', '(R)-3-Benzhydryloxy-1-(2-benzo[1,3]dioxol-5-yl-ethyl)-piperidine fumarate', '(R)-3-(Benzhydryloxy)-1-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)piperidinefumarate', 'Zamifenacin', 'Zamifenacin (fumarate)', '127308-98-9']	415.214744	4.139450000000004	positive	mcebio	pluskal_mce_1D2_M23_id
GPSZYOIFQZPWEJ-UHFFFAOYSA-N	GPSZYOIFQZPWEJ	Cc1c(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)sc(N)n1	Cc1c(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)sc(N)n1	CYC-116	['CYC-116', '693228-63-6', 'CYC116', '4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine', 'CYC 116', 'CHEMBL482967', 'Kinome_636', '4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine', 'YAX4981K2D', '4-methyl-5-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)thiazol-2-amine', '4-Methyl-5-(2-((4-morpholinophenyl)amino)-pyrimidin-4-yl)thiazol-2-amine', '2uue', 'GPSZYOIFQZPWEJ-UHFFFAOYSA-N', '2c5t', 'CYC-116(Antitumor)', 'UNII-YAX4981K2D', 'MLS006011244', 'SCHEMBL2074998', 'CYC 116 [WHO-DD]', 'EX-A753', 'BCPP000273', 'HMS3244O11', 'HMS3244O12', 'HMS3244P11', 'HMS3654O14', 'BCP01887', 'BDBM50277583', 'MFCD14155805', 'NSC759498', 'NSC800082', 's1171', '4-(2-amino-4-methylthiazol-5-yl)-N-(4-morpholinophenyl)pyrimidin-2-amine', 'AKOS015897897', 'BCP9000562', 'CCG-264845', 'CS-0112', 'NSC-759498', 'NSC-800082', 'SB16587', '4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine', 'NCGC00263204-01', 'NCGC00263204-10', 'AC-32833', 'AS-16201', 'HY-10558', 'SMR004703003', 'FT-0700350', 'SW219491-1', 'A866869', 'EN300-22867909', 'J-515754', '[4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-morpholin-4-yl-phenyl)-amine', '2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine, 5', '2-PYRIMIDINAMINE, 4-(2-AMINO-4-METHYL-5-THIAZOLYL)-N-(4-(4-MORPHOLINYL)PHENYL)-', '2-Pyrimidinamine,4-(2-amino-4-methyl-5-thiazolyl)-N-[4-(4-morpholinyl)phenyl]-', '4-(2-AMINO-4-METHYL-5-THIAZOLYL)-N-[4-(4-MORPHOLINYL)PHENYL]-2-PYRIMIDINAMINE', '2-[[4-Morpholinophenyl]amino]-4-(2-amino-4-methylthiazole-5-yl)pyrimidine', '4-(2-Amino-4-methyl-5-thiazolyl)-N-[4-(4-morpholinyl)phenyl]- 2-Pyrimidinamine', 'CYC-116', 'CYC-116', '693228-63-6']	368.14193	1.1137499999999998	positive	mcebio	pluskal_mce_1D2_M23_id
ZRTQSJFIDWNVJW-WYMLVPIESA-N	ZRTQSJFIDWNVJW	N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1	N#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1	lanoconazole	['lanoconazole', '101530-10-3', 'Latoconazole', 'Astat', 'NND-318', 'TJN-318', 'Lanoconazole [INN]', '126509-69-1', 'DSSTox_GSID_46428', '(2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile', '153222-93-6', '4E7858311F', '1H-Imidazole-1-acetonitrile, alpha-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-, (alphaE)-', '1H-Imidazole-1-acetonitrile, alpha-(4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-, (alphaE)-', 'BRN 4819111', '[4-(2-Chloro-phenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile', 'UNII-4E7858311F', 'NCGC00164544-01', 'Astat (TN)', 'Lanoconazole 100 microg/mL in Acetonitrile', 'LANOCONAZOLE [MI]', '(4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene)-1-imidazolylacetonitrile', 'LANOCONAZOLE [JAN]', 'Lanoconazole (JP17/INN)', '(+-)-(E)-(4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene)-1-imidazolylacetonitrile', '(E)-alpha-(4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene)-1H-imidazole-1-acetonitrile', 'LANOCONAZOLE [MART.]', 'LANOCONAZOLE [WHO-DD]', 'SCHEMBL342635', 'CHEMBL1555126', 'CHEBI:31761', 'AMY32553', 'BDBM50248305', '2-[4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile', 'AKOS015900193', 'AC-5318', 'AT35543', '(+-)-alpha-((E)-4-(o-Chlorophenyl)-1,3-dithiolan-2-ylidene)imidazole-1-acetonitrile', '(2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile', '1H-Imidazole-1-acetonitrile, alpha-(4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-', '1H-Imidazole-1-acetonitrile, alpha-(4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-, (E)-(+-)-', 'AS-12927', 'NS00127318', 'D01092', 'Lanoconazole, VETRANAL(TM), analytical standard', 'SR-01000945047', 'J-000422', 'SR-01000945047-1', 'Q27259479', '2-(4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene)-2-(1H-imidazol-1-yl)acetonitrile', '()--[(E)-4-(o-Chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole-1-acetonitrile;()--[(E)-4-(o-Chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole-1-acetonitrile', '(+/-)-.ALPHA.-((E)-4-(O-CHLOROPHENYL)-1,3-DITHIOLAN-2-YLIDENE)IMIDAZOLE-1-ACETONITRILE', 'alpha-[4-(2-Chlorophenyl)-1,3-dithiolane-2-ylidene]-1H-imidazole-1-acetonitrile', 'lanoconazole', 'Lanoconazole', '101530-10-3']	319.000467	4.352770000000002	positive	mcebio	pluskal_mce_1D2_M24_id
UMZWNADQRDCKII-UHFFFAOYSA-N	UMZWNADQRDCKII	O=C(O)CC(C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S	O=C(O)CC(C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S	CID5721353	['CID5721353', '301356-95-6', 'BCL6 Inhibitor', '2-[(5Z)-5-(5-bromo-2-oxo-1H-indol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid', 'CHEMBL4066375', 'CID-5721353', '2-(5-(5-Bromo-2-oxoindolin-3-ylidene)-4-oxo-2-thioxothiazolidin-3-yl)succinic acid', '2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid', '2-{5-[(3E)-5-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}butanedioic acid', 'Oprea1_558002', 'Oprea1_582624', 'SCHEMBL10001244', 'SCHEMBL18586231', 'BCL6 inhibitor(CID5721353)', 'BCP18443', 'BMA35695', 'EX-A1155', 'BDBM50260534', 's8250', 'STK926357', 'AKOS000531744', 'AKOS016037607', 'AKOS032946187', 'AKOS032960253', 'CCG-269307', 'BS-16815', 'HY-100502', 'CS-0019629', '79-6 (CID5721353, BCL6 inhibitor)', 'D71169', 'A901818', '2-[(5Z)-5-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic acid', '2-[5-(5-bromo-1,2-dihydro-2-oxo-3H-indol-3-ylidene)-4-oxo-2-thioxo-3-thiazolidinyl]butanedioic acid', '2-[5-(5-Bromo-2-oxo-1,2-dihydro-indol-3-ylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-succinic acid', '2-{5-[(3Z)-5-BROMO-2-OXO-1H-INDOL-3-YLIDENE]-4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-3-YL}BUTANEDIOIC ACID', '2-[5-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-yliden)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]succinic acid', 'CID5721353', 'CID5721353', '301356-95-6']	455.90854	2.4890500000000007	negative	mcebio	pluskal_mce_1D2_M24_id
NNYBQONXHNTVIJ-UHFFFAOYSA-N	NNYBQONXHNTVIJ	CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1	CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1	etodolac	['etodolac', '41340-25-4', 'Etodolic acid', 'Lodine', 'Ultradol', 'Lodine XL', 'Edolan', 'AY-24236', 'Etodolaco', 'Etodolacum', 'Ramodar', 'Tedolan', 'Zedolac', 'rac-Etodolac', 'AY-24,236', 'Eccoxolac', 'Flancox', 'Napilac', 'Lodin xl', 'AY 24236', 'Etodolacum [INN-Latin]', 'Etodolaco [INN-Spanish]', '(rs)-etodolic acid', '2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid', 'CCRIS 3923', '1,3,4,9-Tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid', '1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid', '1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid', 'Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-', 'NSC 282126', 'NSC-282126', 'CHEBI:4909', 'DTXSID9020615', 'Pyrano(3,4-b)indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-', 'NIH-9918', 'NSC282126', 'UNII-2M36281008', 'CHEMBL622', '2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid', '2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid', '(+/-)-ETODOLAC', 'DTXCID30615', 'AY-24-236', 'MLS000028474', 'Etodolac [USAN:USP:INN:BAN]', '(+-)-1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid', '(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid', '(1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid', 'MFCD00133313', '2M36281008', 'SMR000058443', 'Etodolacum (INN-Latin)', 'Etodolaco (INN-Spanish)', 'ETODOLAC (MART.)', 'ETODOLAC [MART.]', 'Pyrano(3,4-b)indole-1-acetic acid, 1,3,4,9-tetrahydro-1,8-diethyl-', 'ETODOLAC (USP-RS)', 'ETODOLAC [USP-RS]', '(+/-)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid', '(RS)-2-(1,8-Diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid', 'ETODOLAC (EP MONOGRAPH)', 'ETODOLAC [EP MONOGRAPH]', 'ETODOLAC (USP MONOGRAPH)', 'ETODOLAC [USP MONOGRAPH]', 'Etodolac (USAN:USP:INN:BAN)', 'Hypen', '1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid', '1,8-DIETHYL-1,3,4,9-TETRAHYDROPYRANO(3,4-B)INDOL-1-ACETIC ACID', 'PYRANO(3,4-B)INDOLE-1-ACETIC ACID, 1,8-DIETHYL-1,3,4,9-TETRAHYDRO-(+/-)-', 'SR-01000000100', 'Etodolsaure', 'Etogesic', 'Osteluc', 'etodolac o', 'EtodolacER', '1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-ylacetic acid', 'Etodlic Acid', 'EtoGesic Tablets', '(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano(3,4-b)indol-1-yl)-acetic acid', '(1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-yl)acetic acid', 'Lodine SR', 'RAK-591', 'Etodolac- Bio-X', 'NCGC00016849-01', 'Etodolac,(S)', 'Prestwick_209', 'CAS-41340-25-4', 'Lodine (TN)', 'Etodolac Assay Standard', 'Spectrum_001244', 'ETODOLAC [USAN]', 'ETODOLAC [INN]', 'ETODOLAC [JAN]', 'ETODOLAC [MI]', 'ETODOLAC [VANDF]', 'Opera_ID_1774', 'Prestwick0_000231', 'Prestwick1_000231', 'Prestwick2_000231', 'Prestwick3_000231', 'Spectrum2_001387', 'Spectrum3_001429', 'Spectrum4_000410', 'Spectrum5_001347', 'ETODOLAC [WHO-DD]', 'SCHEMBL3903', 'Lopac0_000479', 'BSPBio_000301', 'BSPBio_003138', 'KBioGR_000680', 'KBioSS_001724', 'MLS001077315', 'MLS006011566', 'DivK1c_000147', 'ETODOLAC [GREEN BOOK]', 'SPECTRUM1501005', 'Etodolac (JP17/USP/INN)', 'SPBio_001374', 'SPBio_002222', 'ETODOLAC [ORANGE BOOK]', 'BPBio1_000333', 'GTPL7185', 'Etodolac for peak identification', 'HMS500H09', 'KBio1_000147', 'KBio2_001724', 'KBio2_004292', 'KBio2_006860', 'KBio3_002358', 'M01AB08', 'NINDS_000147', 'HMS1568P03', 'HMS1921B09', 'HMS2092O20', 'HMS2095P03', 'HMS2231D04', 'HMS3259P10', 'HMS3261O20', 'HMS3374G09', 'HMS3712P03', 'Pharmakon1600-01501005', 'BCP28411', 'Etogesic Sterile Injectable Solution', 'Tox21_110644', 'Tox21_202218', 'Tox21_500479', '1,8-diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indole-1-acetic acid', 'BDBM50016799', 'CCG-39005', 'NSC757821', 'AKOS015838610', 'Pyrano(3,4-b)indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-(+-)-', 'Tox21_110644_1', 'AC-4231', 'CS-0832', 'DB00749', 'LP00479', 'NC00718', 'NSC-757821', 'SDCCGSBI-0050463.P004', 'IDI1_000147', 'NCGC00015399-03', 'NCGC00015399-04', 'NCGC00015399-05', 'NCGC00015399-06', 'NCGC00015399-07', 'NCGC00015399-08', 'NCGC00015399-09', 'NCGC00015399-11', 'NCGC00015399-12', 'NCGC00015399-13', 'NCGC00015399-15', 'NCGC00015399-16', 'NCGC00015399-26', 'NCGC00015399-27', 'NCGC00089769-02', 'NCGC00089769-03', 'NCGC00089769-04', 'NCGC00089769-05', 'NCGC00089769-06', 'NCGC00089769-07', 'NCGC00259767-01', 'NCGC00261164-01', 'BR164431', 'HY-76251', 'SY057989', 'SBI-0050463.P003', 'AB00052194', 'E0858', 'EU-0100479', 'NS00010209', 'C06991', 'D00315', 'E 0516', 'EN300-119494', 'Pyrano[3, 1,8-diethyl-1,3,4,9-tetrahydro-', 'AB00052194_17', 'Q-201099', 'Q2465218', 'SR-01000000100-2', 'SR-01000000100-4', 'SR-01000000100-7', 'BRD-A74667430-001-05-3', 'BRD-A74667430-001-15-2', '1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid', 'Etodolac, European Pharmacopoeia (EP) Reference Standard', 'F2173-0681', 'Z1521549186', 'Etodolac, United States Pharmacopeia (USP) Reference Standard', '1,8-Diethyl-1,3,4,9-tetrahydropyranol[3,4-b]indole-1-acetic acid', 'Pyrano(3,4,b)indole-1-acetic acid, 1,3,4,9-tetrahydro-1,8-diethyl-', '2-((1RS)-1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-yl)acetic acid', 'AY 24,236; AY 24236;AY-24,236; AY-24236; AY24,236; AY24236', 'Etodolac for peak identification, European Pharmacopoeia (EP) Reference Standard', 'FT-0607046', 'FT-0668424', 'FT-0668425', '2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.', 'etodolac', 'Etodolac', '41340-25-4']	287.152144	2.7904500000000008	negative	mcebio	pluskal_mce_1D2_M24_id
XKTUKRBLWOHYIL-MLPAPPSSSA-N	XKTUKRBLWOHYIL	O=C1Nc2c(cc(C(=O)c3ccco3)cc2)C1=Cc1cc(Cl)c(O)c(Cl)c1	O=C1Nc2c(cc(C(=O)c3ccco3)cc2)/C1=C/c1cc(Cl)c(O)c(Cl)c1	GW406108X	['GW406108X', '1644443-92-4', 'GW108X', 'CHEMBL73157', 'GW406108X(Z/E)', '(Z)-3-(3,5-Dichloro-4-hydroxybenzylidene)-5-(furan-2-carbonyl)indolin-2-one', '265098-01-9', 'starbld0031199', 'SCHEMBL5772846', 'HMS3303K19', 'HMS3306L01', 'EX-A5243', 'BDBM50085411', 'NSC756222', 's6953', '3-(3,5-Dichloro-4-hydroxybenzylidene)-5-(2-furanylcarbonyl)indoline-2-one', 'AKOS040759726', 'AKOS040759727', 'NSC-756222', 'NCGC00242150-01', 'NCGC00242150-02', 'NCGC00242150-04', 'NCGC00242150-05', 'NCGC00262521-01', 'NCGC00262521-03', 'MS-26786', 'HY-115570', 'CS-0087868', 'G17544', 'AB01092409-01', '(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(furan-2-carbonyl)-1H-indol-2-one', '3-[1-(3,5-Dichloro-4-hydroxy-phenyl)-meth-(Z)-ylidene]-5-(furan-2-carbonyl)-1,3-dihydro-indol-2-one', 'GW406108X', 'GW406108X', '1644443-92-4']	399.006513	3.953840000000002	negative	mcebio	pluskal_mce_1D2_M24_id
XQMNBTZLYOOAGA-UGESXGAOSA-N	XQMNBTZLYOOAGA	OC1COC2C(Oc3nc4nc(-c5ccc(-c6ccccc6)cc5)c(Cl)cc4[nH]3)COC12	O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1	1394371-71-1	"['1394371-71-1', 'MK8722', 'MK-8722', 'CHEMBL4167177', '(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol', ""(3R,3aR,6R,6aR)-6-((5-([1,1'-biphenyl]-4-yl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)oxy)hexahydrofuro[3,2-b]furan-3-ol"", ""(3R,3aR,6R,6aR)-6-[(5-{[1,1'-biphenyl]-4-yl}-6-chloro-3H-imidazo[4,5-b]pyridin-2-yl)oxy]-hexahydrofuro[3,2-b]furan-3-ol"", 'b]furan-3-ol', 'RW3ZG69SHT', 'C24H20ClN3O4', 'SCHEMBL14937544', 'XQMNBTZLYOOAGA-UGESXGAOSA-N', ""(3R,3aR,6R,6aR)-6-((5-([1,1'-Biphenyl]-4-yl)-6-chloro-1H- imidazo[4,5-b]pyridin-2-yl)oxy)hexahydrofuro[3,2- b]furan-3-ol"", ""(3R,3aR,6R,6aR)-6-[(5-{[1,1'-biphenyl]-4-yl}-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-hexahydrofuro[3,2-b]furan-3-ol"", 'EX-A2797', 'BDBM50511116', 'AKOS032954254', 'AT10790', 'AC-35650', 'MS-28155', 'HY-111363', 'CS-0039843', 'imidazo[4,5-b]pyridin-2-yl)oxy)hexahydrofuro[3,2-', ""(3R,3aR,6R,6aR)-6-((5-([1,1'-Biphenyl]-4-yl)-6-chloro-1H-"", ""(3R,3AR,6R,6AR)-6-((5-([1,1'-BIPHENYL]-4-YL)-6-CHLORO-3H-IMIDAZO[4,5-B]PYRIDIN-2-YL)OXY)HEXAHYDROFURO[3,2-B]FURAN-3-OL"", ""1,4:3,6-Dianhydro-2-O-(5-[1,1'-biphenyl]-4-yl-6-chloro-3H-imidazo[4,5-b]pyridin-2-yl)-D-mannitol"", ""D-Mannitol, 1,4:3,6-dianhydro-2-O-(5-[1,1'-biphenyl]-4-yl-6-chloro-3H-imidazo[4,5-b]pyridin-2-yl)-"", '1394371-71-1', 'MK8722', '1394371-71-1']"	449.114234	2.20033	both	mcebio	pluskal_mce_1D2_M24_id
QEVHRUUCFGRFIF-MDEJGZGSSA-N	QEVHRUUCFGRFIF	COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1c(cc(OC)cc1)[nH]4	COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4	reserpine	"['reserpine', '50-55-5', 'Serpalan', 'Serpasil', 'Apoplon', 'Serpivite', 'Alserin', 'Hypersil', 'Sandril', 'Deserpine', 'Elserpine', 'Hiserpia', 'Rau-Sed', 'Rausedyl', 'Rauwasedin', 'Reserpin', 'Serpanray', 'Resine', 'Rivasin', 'Serpate', 'Ascoserpina', 'Austrapine', 'Bioserpine', 'Carditivo', 'Carrserp', 'Enipresser', 'Escaspere', 'Eserpine', 'Eskaserp', 'Eskaserpine', 'Helfoserpin', 'Hiposerpil', 'Hypersine', 'Idsoserp', 'Interpina', 'Lemiserp', 'Loweserp', 'Maviserpin', 'Mayserpine', 'Mephaserpin', 'Neoserfin', 'Purserpine', 'Quiescin', 'Raudiford', 'Raudixoid', 'Rauloydin', 'Raumorine', 'Raunervil', 'Raunorine', 'Raupasil', 'Rausedan', 'Rausedil', 'Rauserpine', 'Rauserpol', 'Rausingle', 'Rauwilid', 'Rauwipur', 'Rauwoleaf', 'Resedrex', 'Reserbal', 'Resercaps', 'Resercen', 'Reserfia', 'Reserjen', 'Reserlor', 'Reserpal', 'Reserpamed', 'Reserpanca', 'Reserpene', 'Reserpex', 'Reserpil', 'Reserpina', 'Reserpoid', 'Respital', 'Roxinoid', 'Alkarau', 'Apsical', 'Banasil', 'Benazyl', 'Kitine', 'Neoserp', 'Raucap', 'Raugal', 'Raulen', 'Raupoid', 'Raurine', 'Rausan', 'Rautrin', 'Rauvlid', 'Rawilid', 'Reserp', 'Restran', 'Riserpa', '(-)-Reserpine', 'Key-serpine', 'Crystoserpine', 'Klimanosid', 'Mallopress', 'Reserpidefe', 'Reserpinum', '3P Reserp', 'Carpacil', 'Gilucard', 'Hydropine', 'Hydroserp', 'Rauwita', 'Recipin', 'Resaltex', 'Resedril', 'Serpine', 'Neo-antitensol', 'Rauserpin-Alk', 'Hydromox-R', 'Rese-lar', 'Reser-ar', 'Diurese-R', 'Hydrosine 25', 'Hydroserpalan', 'Temposerpine', 'Eberpine', 'Reserpur', 'Residine', 'Resocalm', 'Rezerpin', 'Sedaraupin', 'Sedaraupina', 'Serfolia', 'Serolfia', 'Serpaloid', 'Serpasol', 'Serpazol', 'Serpentil', 'Serpentina', 'Serpicon', 'Serpiloid', 'Serpogen', 'Triserpin', 'Sandron', 'Sedserp', 'Serfin', 'Serpen', 'Serpena', 'Serpoid', 'Serpone', 'Sertabs', 'Sertens', 'Sertina', 'Unilord', 'Roxel', 'Diupres 250', 'Diupres 500', 'l-Carpserp', 'Vio-Serpine', 'SK-Reserpine', 'Hydroserpine Plus', 'T-Serp', 'Chloroserp-250', 'Chloroserp-500', 'Chloroserpin-250', '3,4,5-Trimethoxybenzoyl methyl reserpate', 'Chloroserpine-500', 'Hydro-Reserpine-25', 'Hydro-Reserpine-50', 'Metatensin', 'Resperin', 'Serpipur', 'Ryser', 'Tempo-Reserpina', 'R-e-s', 'Caswell No. 722A', 'ENT 50146', 'Rcra waste number U200', 'NCI-C50157', 'V-Serp', 'Usaf cb-27', 'CCRIS 550', 'H 520', 'HSDB 213', 'Raunova', 'Residin', 'Serpivate', 'Serpasil premix', 'Reserpina [INN-Spanish]', 'EINECS 200-047-9', 'UNII-8B1QWR724A', 'Cardioserpin', 'Hypertensan', 'NSC-59272', 'Orthoserpina', 'Pressimedin', 'Tensionorme', 'Adelfan', 'Adelphin', 'Alkaserp', 'Ascoserp', 'Banisil', 'Brinderdin', 'Briserine', 'Darebon', 'Ebserpine', 'Elfanex', 'Hexaplin', 'Hydropres', 'Idoserp', 'Modenol', 'Neoslowten', 'Perskleran', 'Raudixin', 'Reserutin', 'Resperine', 'Salupres', 'Seominal', 'Serp-AFD', 'Serpilum', 'Supergan', 'Tensanyl', 'Tensional', 'Terbolan', 'Transerpin', 'Tylandril', 'Abesta', 'Abicol', 'EPA Pesticide Chemical Code 123101', 'NSC 237659', 'NSC-237659', 'BRN 0102014', '8B1QWR724A', 'Hypercal B', 'DTXSID7021237', 'CHEBI:28487', 'Renese R', 'AI3-50146', 'NSC59272', 'Serpine (pharmaceutical)', 'ENT-50146', 'CHEMBL772', 'Methyl reserpate 3,4,5-trimethoxybenzoic acid ester', 'Broserpine', 'Sederaupin', 'Serpaneurona', 'Tefaserpina', 'Tenserpinie', 'Tepserpine', 'Eberspine', 'Reserpka', 'Resiatric', 'Rivased', 'Rolserp', 'Roxynoid', 'Serpazil', 'Serpedin', 'Serpentin', 'Serpyrit', 'Sertensin', 'Serpil', 'Hypertane forte', 'Solfo serpine', 'DTXCID201237', '50-55-5 (free)', 'Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester)', '.gamma.-Serpine', 'Reserpine [USP:INN:BAN:JAN]', 'Butiserpazide-25', 'UNIPRES COMPONENT RESERPINE', 'Marnitension simple', 'DRALSERP COMPONENT RESERPINE', 'NAQUIVAL COMPONENT RESERPINE', 'REGROTON COMPONENT RESERPINE', '4-25-00-01319 (Beilstein Handbook Reference)', 'HYDROPRES COMPONENT RESERPINE', 'RENESE-R COMPONENT RESERPINE', 'HYDRAP-ES COMPONENT RESERPINE', 'CAM-AP-ES COMPONENT RESERPINE', 'METATENSIN COMPONENT RESERPINE', 'SALUTENSIN COMPONENT RESERPINE', 'SER-A-GEN COMPONENT RESERPINE', 'SER-AP-ES COMPONENT RESERPINE', 'Metatensin #2', 'Metatensin #4', 'H.R.-50 COMPONENT RESERPINE', 'HYDROMOX R COMPONENT RESERPINE', 'MFCD00005091', 'RESERPINE COMPONENT OF UNIPRES', '11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', 'component of Naquival', 'component of Regroton', 'DIUTENSEN-R COMPONENT RESERPINE', 'Hydropres 25', 'Hydropres 50', 'RESERPINE COMPONENT OF DRALSERP', 'RESERPINE COMPONENT OF NAQUIVAL', 'RESERPINE COMPONENT OF REGROTON', 'RESERPINE COMPONENT OF RENESE-R', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', 'HYDRO-RESERP COMPONENT RESERPINE', ""methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", 'RESERPINE COMPONENT OF HYDROPRES', 'component of Renese R', 'DEMI-REGROTON COMPONENT RESERPINE', 'RESERPINE COMPONENT OF CAM-AP-ES', 'RESERPINE COMPONENT OF HYDRAP-ES', 'RESERPINE COMPONENT OF METATENSIN', 'RESERPINE COMPONENT OF SALUTENSIN', 'RESERPINE COMPONENT OF SER-A-GEN', 'RESERPINE COMPONENT OF SER-AP-ES', 'component of Metatensin', 'gammaserpine', 'nembuserpin', 'NCGC00091250-04', 'RESERPINE COMPONENT OF H.R.-50', 'RESERPINE COMPONENT OF HYDROMOX R', 'RESERPINE COMPONENT OF DIUTENSEN-R', 'RESERPINE COMPONENT OF HYDRO-RESERP', 'RESERPINE COMPONENT OF DEMI-REGROTON', 'SERPASIL-ESIDRIX COMPONENT RESERPINE', 'neo-serp', 'RESERPINE (IARC)', 'RESERPINE [IARC]', 'component of Butiserpazide', 'Reserpina (INN-Spanish)', 'RESERPINE COMPONENT OF SERPASIL-ESIDRIX', 'SERPASIL-APRESOLINE COMPONENT RESERPINE', 'RESERPINE (MART.)', 'RESERPINE [MART.]', 'Hydroserpine #1', 'RESERPINE (USP-RS)', 'RESERPINE [USP-RS]', 'RESERPINE COMPONENT OF SERPASIL-APRESOLINE', '3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate', 'Yohimban-16-carboxylic acid,11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)-', 'C33H40N2O9', 'HYDROSERPINE PLUS (R-H-H) COMPONENT RESERPINE', 'VIXO', 'Hydro-Fluserpine #1', 'RESERPINE (EP MONOGRAPH)', 'RESERPINE [EP MONOGRAPH]', 'RESERPINE COMPONENT OF HYDROSERPINE PLUS (R-H-H)', 'l -Carpserp', 'RESERPINE (USP MONOGRAPH)', 'Reserpine (USP:INN:BAN:JAN)', 'RESERPINE [USP MONOGRAPH]', '3,5-Trimethoxybenzoyl methyl reserpate', 'Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-bis(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate', 'SMR000059122', 'Apoplon (TN)', 'Methylreserpate 3,4,5-trimethoxybenzoic acid', 'Methyl reserpate 3,5-trimethyloxybenzoic acid', 'Methyl reserpate 3,5-trimethoxybenzoic acid ester', 'Methyl reserpate 3,4,5-trimethoxybenzoate (ester)', 'Methylreserpate 3,4,5-Trimethoxybenzoic acid ester', 'RCRA waste no. U200', 'Trichlortensin', 'Hiposepil', 'Serathide', 'Serpazide', 'Rezide', 'Salazide-Demi', 'Tri-Hydroserpine', 'WLN: T F6 D5 C666 EM ON&&TTTJ HO1 SOVR CO1 DO1 EO1& TO1 UVO1', 'CAS-50-55-5', 'Reserpine,(S)', 'Serpalan (TN)', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', '3-.beta., 18-.beta.-hydroxy-11,17-.alpha.-dimethoxy-,methyl ester, 3,4,5-trimethoxybenzoate (ester)', '3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)', 'Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate', 'METHYL (3beta,16beta,17alpha,18beta,20alpha)-11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)YOHIMBAN-16-CARBOXYLATE', 'Yohimban-16-carboxylic acid,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-', 'Prestwick_147', 'Reserpine, 99%', 'Spectrum_000109', 'RESERPINE [INN]', 'RESERPINE [JAN]', 'RESERPINE [MI]', '79 more names available', 'RESERPINE [HSDB]', 'Prestwick0_000875', 'Prestwick1_000875', 'Prestwick2_000875', 'Prestwick3_000875', 'Spectrum3_000894', 'Spectrum4_000989', 'Spectrum5_001415', 'RESERPINE [VANDF]', 'RESERPINUM [HPUS]', 'methyl o-(3,4,5-trimethoxybenzoyl)reserpate', 'R 0875', 'RESERPINE [WHO-DD]', 'RESERPINE [WHO-IP]', 'SCHEMBL2589', 'Lopac0_000073', 'BSPBio_000949', 'KBioGR_001397', 'KBioSS_000549', 'Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 3,4,5-trimethoxybenzoate (ester)', 'methyl dimethoxy-(3,4,5-trimethoxybenzoyl)oxy-[?]carboxylate', 'MLS002154046', 'MLS006011754', 'DivK1c_000012', 'SPECTRUM1500526', 'SPBio_002870', 'Reserpine (JP17/USP/INN)', 'AMY591', 'BPBio1_001045', 'GTPL4823', 'MEGxp0_001904', 'RESERPINE [ORANGE BOOK]', 'Yohimban-16-carboxylic acid derivative of benz(g)indolo(2,3-a)quinolizine', 'ACon1_000086', 'HMS500A14', 'KBio1_000012', 'KBio2_000549', 'KBio2_003117', 'KBio2_005685', 'KBio3_001808', 'C02AA02', 'NINDS_000012', 'QEVHRUUCFGRFIF-MDEJGZGSSA-N', 'RESERPINUM [WHO-IP LATIN]', 'HMS1570P11', 'HMS1920P04', 'HMS2092G05', 'HMS2097P11', 'HMS2234E24', 'HMS3260O07', 'HMS3413D20', 'HMS3677D20', 'HMS3714P11', 'HMS3884I21', 'Pharmakon1600-01500526', 'HY-N0480', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'Reserpine, Vetec(TM) reagent grade', 'RKL10049', 'Tox21_111107', 'Tox21_202395', 'Tox21_300537', 'Tox21_500073', 'BDBM50017712', 'HB1895', 'NSC237659', 'NSC757309', 'AKOS000277559', 'Tox21_111107_1', 'CCG-204168', 'CS-1913', 'DB00206', 'KS-5106', 'LP00073', 'NSC-757309', 'SDCCGSBI-0050061.P005', 'IDI1_000012', 'NCGC00091250-01', 'NCGC00091250-02', 'NCGC00091250-03', 'NCGC00091250-05', 'NCGC00091250-06', 'NCGC00091250-07', 'NCGC00091250-08', 'NCGC00091250-09', 'NCGC00091250-10', 'NCGC00091250-12', 'NCGC00091250-14', 'NCGC00091250-25', 'NCGC00254489-01', 'NCGC00259944-01', 'NCGC00260758-01', ""(1S,2R,3R,4aS,13bR,14aS)-methyl 2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)', 'AC-13142', 'AC-34405', 'BR164333', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'methyl 11,17alpha-dimethoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimbane-16beta-carboxylate', 'NCI60_004446', 'SBI-0050061.P004', 'EU-0100073', 'NS00000355', 'Reserpine, crystallized, >=99.0% (HPLC)', 'SW196458-3', 'UNM000011053801', 'EN300-84477', 'C06539', 'D00197', 'AB01562943_01', 'A913268', 'Q407841', 'Q-100566', 'BRD-K95921201-001-07-0', 'Methyl reserpate; 3,4,5-Trimethoxybenzoic acid ester', 'Reserpine, certified reference material, TraceCERT(R)', 'Z1251172867', 'Reserpine, European Pharmacopoeia (EP) Reference Standard', 'Reserpine Standard for LC-MS, analytical standard, for LC-MS', 'Reserpine, United States Pharmacopeia (USP) Reference Standard', 'Reserpine, Pharmaceutical Secondary Standard; Certified Reference Material', 'HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE COMPONENT RESERPINE', 'RESERPINE COMPONENT OF HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE', ""(1S,2R,3R,4aS,13bR,14aS)-methyl2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '(3?,16?,17?,18?,20?)-11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18- [(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxyl ic acid methyl ester', '3BETA,20ALPHA-YOHIMBAN-16BETA-CARBOXYLIC ACID, 18BETA-HYDROXY-11,17ALPHA-DIMETHOXY-, METHYL ESTER, 3,4,5-TRIMETHOXYBENZOATE', '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-methyl ester 3,4,5-trimethoxybenzoate (ester)', 'Methyl  (3R,16S,17R,18R,20S)-11,17-dimethoxy-18-(3,4,5-trimethoxybenzoyloxy)yohimban-16-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'METHYL (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)YOHIMBAN-16-CARBOXYLATE', 'methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate', 'METHYL 18.BETA.-HYDROXY-11,17.ALPHA.-DIMETHOXY-3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE 3,4,5-TRIMETHOXYBENZOATE (ESTER).', 'METHYL 18beta-HYDROXY-11,17alpha-DIMETHOXY-3beta,20alpha-YOHIMBAN-16beta-CARBOXYLATE 3,4,5-TRIMETHOXYBENZOATE (ESTER).', 'methyl(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(3,4,5-trimethoxybenzoyl)oxy-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-', 'YOHIMBAN-16-CARBOXYLIC ACID,11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, (3BETA,16BETA,17ALPHA,18BETA,20ALPHA)-', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-{[(3,4,5-trimethoxyphenyl)carbonyl]oxy}yohimban-16-carboxylate', 'BBL028800', 'STK801975', 'reserpine', 'Reserpine', '50-55-5']"	608.273381	1.7289100000000033	both	mcebio	pluskal_mce_1D2_M24_id
YIBOMRUWOWDFLG-ONEGZZNKSA-N	YIBOMRUWOWDFLG	Cc1cc(C=CC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1	Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1	Rilpivirine	['Rilpivirine', '500287-72-9', 'TMC278', 'Edurant', 'Rilpivirine free base', 'R278474', 'TMC 278', 'Rilpivirina', 'TMC-278', 'R 278474', 'UNII-FI96A8X663', 'CHEBI:68606', 'HSDB 8153', 'FI96A8X663', '(E)-4-(4-(4-(2-cyanovinyl)-2,6-dimethylphenylamino)pyrimidin-2-ylamino)benzonitrile', 'Rilpivirine Z-Isomer HCl', '4-[[4-[[4-[(E)-2-Cyanoethenyl]-2,6-dimethyl-phenyl]amino]pyrimidin-2-yl]amino]benzonitrile', '4-{[4-({4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenyl}amino)pyrimidin-2-Yl]amino}benzonitrile', '4-{[4-({4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile', 'DTXSID10198189', 'R-278474', '500287-72-9 (free base)', 'CABENUVA COMPONENT RILPIVIRINE', 'RILPIVIRINE COMPONENT OF CABENUVA', 'Rilpivirine(R 278474, TMC 278)', 'RILPIVIRINE (MART.)', 'RILPIVIRINE [MART.]', '4-((4-((4-((1E)-2-Cyanoethenyl)-2,6-dimethylphenyl)amino)-2-pyrimidinyl)amino)benzonitrile', 'Benzonitrile, 4-((4-((4-((1E)-2-cyanoethenyl)-2,6-dimethylphenyl)amino)-2-pyrimidinyl)amino)-', 'Rilpivirine [INN]', 'Rilpivirine [USAN:INN]', 'rilpivirinum', '4-((4-((4-((E)-2-cyanoethenyl)-2,6-dimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile', '4-((4-((4-((E)-2-cyanovinyl)-2,6-dimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile', '4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile', 'Edurant(TM)', '4-((4-((4-((1E)-2-CYANOETHENYL)-2,6-DIMETHYLPHENYL)AMINO)PYRIMIDIN-2-YL)AMINO)BENZONITRILE', '4-[[4-[[4-[(1E)-2-Cyanoethenyl]-2,6-dimethylphenyl]amino]-2-pyrimidinyl]amino]benzonitrile', '4-{[4-({4-[(1E)-2-Cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile', 'T27', 'RILPIVIRINE [MI]', 'RILPIVIRINE [JAN]', 'RILPIVIRINE [USAN]', 'RILPIVIRINE [VANDF]', 'RILPIVIRINE [WHO-DD]', 'SCHEMBL384696', 'SCHEMBL385113', 'Rilpivirine (JAN/USAN/INN)', 'CHEMBL175691', 'GTPL11387', 'DTXCID90120680', 'EX-A245', 'J05AG05', 'RILPIVIRINE [ORANGE BOOK]', 'YIBOMRUWOWDFLG-ONEGZZNKSA-N', 'BDBM222178', 'BCP03563', 'MFCD11046372', 's7303', 'STL484047', 'AKOS015901680', 'BCP9000016', 'CCG-268241', 'CS-0440', 'DB08864', 'KE-0036', 'R278474;TMC278', '4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile', 'NCGC00319175-03', 'NCGC00319175-08', 'AC-30619', 'HY-10574', 'BCP0726000192', 'SW220232-1', 'D09720', 'A827939', 'EN300-21682062', 'Q421547', 'W-202888', '4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyrimidinyl]amino]benzonitrile', '4-{4-[4-((E)-2-Cyano-vinyl)-2,6-dimethyl-phenylamino]-pyrimidin-2-ylamino}-benzonitrile', '4-[[4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]pyrimidin-2-yl]amino]benzenecarbonitrile', '4-{[4-({4-[(1E)-2-cyanoeth-1-en-1-yl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile', 'BENZONITRILE, 4-((4-((4-((1E)-2-CYANOETHENYL)-2,6-DIMETHYLPHENYL)AMINO)-2- PYRIMIDINYL)AMINO)-', '(E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile', '4-[[4-[[4-(2-Cyanoethenyl)-2,6-dimethylphenyl]amino]pyrimidine-2-yl]amino]benzonitrile', '(E)-3-{4-[2-(p-Cyanophenylamino)-4-pyrimidinylamino]-3,5-xylyl}acrylonitrile; 4-[[4-[[4-[(1E)-2-Cyanoethenyl]-2,6-dimethylphenyl]amino]-2-pyrimidinyl]amino]benzonitrile', 'R278474; TMC278; DB08864', 'Rilpivirine', 'Rilpivirine', '500287-72-9']	366.159295	3.247820000000001	both	mcebio	pluskal_mce_1D2_M24_id
RGHYDLZMTYDBDT-UHFFFAOYSA-N	RGHYDLZMTYDBDT	CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21	CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21	voxtalisib	['voxtalisib', '934493-76-2', 'SAR245409', '2-amino-8-ethyl-4-methyl-6-(1h-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7(8h)-one', 'Voxtalisib (XL765, SAR245409)', 'CVL1685GPH', '2-amino-8-ethyl-4-methyl-6-(1h-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8h)-one', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-3-yl)-', 'UNII-CVL1685GPH', 'Voxtalisib [USAN:INN]', '2-AMINO-8-ETHYL-4-METHYL-6-(1H-PYRAZOL-5-YL)PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE', 'VOXTALISIB [INN]', 'Voxtalisib (USAN/INN)', 'VOXTALISIB [USAN]', '2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7-one', 'VOXTALISIB [WHO-DD]', 'SCHEMBL189573', 'CHEMBL3545366', 'CHEBI:124914', 'DTXSID701025755', 'BCP16243', 'EX-A4140', 'BDBM50519385', 'NSC791226', 'NSC800972', 's7646', 'AKOS027338668', 'AKOS037515701', 'CCG-267162', 'CS-3163', 'DB12400', 'NSC-791226', 'NSC-800972', 'SAR 245409', 'SB16573', 'NCGC00387875-03', 'NCGC00387875-04', 'AC-29029', 'AS-56112', 'HY-15900', 'DB-346886', 'NS00072150', 'D11727', 'A855661', 'Q27215232', '2-AMINO-8-ETHYL-4-METHYL-6-(1H-PYRAZOL-3-YL)PYRIDO(2,3-D)PYRIMIDIN-', '2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7-one', '2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido[2,3-d]pyrimidinone', 'Voxtalisib (XL-765)', 'J3.527.559B', 'XL765; SAR245409', 'voxtalisib', 'Voxtalisib', '934493-76-2']	270.122909	0.7482500000000001	positive	mcebio	pluskal_mce_1D2_M24_id
LUZRJRNZXALNLM-XKNNNLKHSA-N	LUZRJRNZXALNLM	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)C[C@H]21	(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide	['(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', 'SCHEMBL44932', 'CHEMBL1619386', 'LUZRJRNZXALNLM-XKNNNLKHSA-N', 'HMS2089G21', 'NS00006826', 'EN300-124327', 'SR-05000001433', 'SR-05000001433-1', '(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide', '910882-41-6', '8067-24-1', 'Dihydroergotoxine (mesylate)', 'HY-B0799', 'CS-3930', 'Ergoloid mesylates', '(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', 'Dihydroergotoxine (mesylate)', '8067-24-1']	583.279469	1.4885500000000031	missing	mcebio	pluskal_mce_1D2_M24_id
QDYLMAYUEZBUFO-UHFFFAOYSA-N	QDYLMAYUEZBUFO	CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	Cetalkonium	['Cetalkonium', '10328-34-4', 'Cetalkonium ion', 'Cetalkonium cation', 'benzyl-hexadecyl-dimethylazanium', 'Cetyldimethylbenzylammonium', 'Benzylcetyldimethylammonium', 'benzyldimethylhexadecylammonium', 'benzylhexadecyldimethylammonium', 'Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-', 'FHG725432Z', 'UNII-FHG725432Z', 'Benzyldimethylhexadecyl ammonium', 'CBnBr', 'benzyl-hexadecyl-dimethyl-ammonium', 'Benzyldimethylhexadecylammonium cation', 'SCHEMBL233796', 'CHEMBL1624075', 'DTXSID3047007', 'BENZALKONIUM CHLORIDE C16', 'Benzyl hexadecyl dimethyl ammonium', 'CHEBI:135523', 'DB11583', 'N-Benzyl-N,N-dimethylhexadecan-1-aminium', 'NS00004120', 'A901252', 'SR-01000944408', 'SR-01000944408-1', 'Q27277991', 'BENZENEMETHANAMINIUM, N-HEXADECYL, N,N-DIMETHYL-', '51895-89-7', 'Benzylcetyldimethylaminium', '122-18-9', 'Cetalkonium (chloride)', 'Cetalkonium chloride', 'Benzyldimethylhexadecylammonium chloride', 'Cetyl zephiran', 'Banicol', 'Bonjela', 'Cdbac', 'Cetyldimethylbenzylammonium chloride', 'Bicetonium', 'Acinol', 'N-Benzyl-N,N-dimethylhexadecan-1-aminium chloride', 'Zettyn', 'Benzylhexadecyldimethylammonium chloride', 'Baktonium', 'Benzaletas', 'Tetraseptan', 'Cetylon', 'Dmcbac', 'Spilan', 'Cetol', 'Ammonyx G', 'Ammonyx T', 'Dehyquart CBB', 'Benzylcetyldimethylammonium chloride', 'Cetylbenzyldimethylammonium chloride', 'Dimethylbenzylhexadecylammonium chloride', 'Dimethylbenzylcetylammonium chloride', 'N-Benzyl-N-cetyldimethylammonium chloride', 'Win 357', 'Hexadecyldimethylbenzylammonium chloride', 'n-Hexadecyldimethylbenzylammonium chloride', 'Acquat CDAC', 'Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride', 'Hexadecylbenzyldimethylammonium chloride', 'benzyl-hexadecyl-dimethylazanium;chloride', 'Ammonium, benzyldimethylhexadecyl-, chloride', 'Ammonium, benzylhexadecyldimethyl-, chloride', 'NSC-32942', 'N-Hexadecyl-N,N-dimethylbenzenemethanaminium chloride', 'Benzenemethaminium, N-hexadecyl-N,N-dimethyl, chloride', 'Benzyl hexadecyl dimethyl ammonium chloride', 'DTXSID3041665', 'BenzylcetyldiMethylaMMoniuM Chloride Hydrate', '85474O1N9D', 'Benzenemethanaminium, N-hexadecyl, N,N-dimethyl-, chloride', 'Benzylhexadecyldimethylammonium (chloride)', 'Dehyquart CDB', 'Cloruro de cetalconio', 'RODALON', 'DTXCID1021665', 'Hexadecyl dimethyl benzyl ammonium chloride', 'Chlorure de cetalkonium', 'Zettyn chloride', 'Sanisol C', 'Benzyldimethylcetylammonium chloride', 'Cetalconio cloruro', 'Cetalconio cloruro [DCIT]', 'CAS-122-18-9', 'Cetalkonii chloridum', 'Cetalkonii chloridum [INN-Latin]', 'NCGC00167582-01', 'EINECS 204-526-3', 'Cloruro de cetalconio [INN-Spanish]', 'MFCD00011625', 'NSC 32942', 'Chlorure de cetalkonium [INN-French]', 'Cetalkonium chloride [USAN:INN:BAN]', 'Cetyl dimethyl benzyl ammonium chloride', 'AI3-03464', 'UNII-85474O1N9D', 'Zettyn (TN)', 'Benzyldimethyl-n-hexadecylammonium chloride', 'DSSTox_CID_21665', 'DSSTox_RID_82703', 'DSSTox_GSID_48122', 'SCHEMBL59931', 'CHEMBL1644450', 'CETALKONIUM CHLORIDE [MI]', 'Benylcetyldimethylammonium chloride', 'Cetalkonium chloride (USAN/INN)', 'CETALKONIUM CHLORIDE [INN]', 'CETALKONIUM CHLORIDE [INCI]', 'CETALKONIUM CHLORIDE [USAN]', 'HY-B1597', 'NSC32942', 'CETALKONIUM CHLORIDE [VANDF]', 'Tox21_112574', 'Tox21_301833', 'Tox21_302079', 'CETALKONIUM CHLORIDE [MART.]', 'CETALKONIUM CHLORIDE [WHO-DD]', 'AKOS015914910', 'Tox21_112574_1', 'SC10040', 'benzyl(hexadecyl)dimethylazanium chloride', '[4-(2-Butyl)piperazin-1-yl]aceticacid', 'NCGC00255210-01', 'NCGC00255704-01', 'NCGC00344524-01', 'AS-17528', 'BP-30079', 'CAS-63449-41-2', 'B0237', 'CS-0013522', 'FT-0625070', 'Benzenemethanaminium, N,N-dimethyl-, chloride', 'D03448', 'F16465', 'EN300-7401498', 'N-Benzyl-N,N-dimethylhexadecan-1-aminiumchloride', 'A804855', 'N-Benzyl-N,N-dimethyl-1-hexadecanaminium chloride', 'W-109454', 'Q18345315', 'Benzyldimethylhexadecylammonium chloride, cationic detergent', 'Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride (1:1)', 'Benzyldimethylhexadecylammonium chloride 100 microg/mL in Acetonitrile', 'Benzyldimethylhexadecylammonium chloride, >=97.0% (dried material, AT)', 'Benzyldimethylhexadecylammonium chloride, Vetec(TM) reagent grade, 97%', 'Benzyldimethylhexadecylammonium (chloride)', 'Cetalkonium', 'Cetalkonium (chloride)', '122-18-9']	360.362477	7.689590000000009	positive	mcebio	pluskal_mce_1D2_M24_id
HMABYWSNWIZPAG-UHFFFAOYSA-N	HMABYWSNWIZPAG	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	RUCAPARIB	['RUCAPARIB', '283173-50-2', 'AG-14447', 'Rucaparib free base', 'UNII-8237F3U7EH', '8237F3U7EH', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino(5,4,3-cd)indol-6-one', '8-FLUORO-2-(4-((METHYLAMINO)METHYL)PHENYL)-4,5-DIHYDRO-1H-AZEPINO[5,4,3-CD]INDOL-6(3H)-ONE', 'CHEBI:134689', 'DTXSID10182563', '283173-50-2 (free base)', '6H-Azepino(5,4,3-cd)indol-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo(4,3,2-ef)(2)benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-', '8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON', '8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one', '8-fluoro-2-(4-methylaminomethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one', 'Rucaparib [INN]', '8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one', 'Kinome_3180', 'Rucaparib [USAN:INN]', 'PF 01367338', 'rucaparibum', 'RPB', 'RUCAPARIB [MI]', 'Rucaparib (USAN/INN)', 'RUCAPARIB [USAN]', 'RUCAPARIB [WHO-DD]', 'Rucaparib(AG-014447)', 'SCHEMBL844585', 'GTPL7736', 'CHEMBL1173055', 'CHEBI:94311', 'DTXCID50105054', 'L01XX55', 'HMABYWSNWIZPAG-UHFFFAOYSA-N', 'BCP07633', 'EX-A2700', 'BDBM50446130', 'HY-10617A', 'MFCD11977252', 'NSC756644', 's4948', 'AKOS015898427', 'AG14447', 'DB12332', 'NSC-756644', 'SB16538', 'NCGC00263173-01', 'NCGC00263173-03', 'NCGC00263173-09', 'NCGC00263173-13', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one', 'AC-24390', 'AS-74779', 'SY047482', 'FT-0696622', 'NS00068175', 'C74459', 'D10079', 'Rucaparib; AG 014699; PF-01367338', 'A856084', 'Q7376558', 'BRD-K88560311-011-01-4', '8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-4,5-dihydroazepino[5,4,3-cd]indol-6(3H)-one', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13]trideca-1,4,6,8(13)-tetraen-9-one', '6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0?,(1)(3)]trideca-1,4,6,8(13)-tetraen-9-one', '8-fluoro-5-(4-((methylamino)methyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one', 'Rubraca', 'Rucaparib (free base)', 'C19H18FN3O', 'A14182', '6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]', 'AG014699; PF-01367338', 'RUCAPARIB', 'Rucaparib', '283173-50-2']	323.14339	2.00673	both	mcebio	pluskal_mce_1D2_N1_id
LVWAKZBZWYHYCJ-UHFFFAOYSA-N	LVWAKZBZWYHYCJ	COc1c(OC)c2c(cc1)-c1c(c3cc4c(cc3cc1)OCO4)N(C)C2OC	COc1c(OC)c2c(cc1)-c1c(c3cc4c(cc3cc1)OCO4)N(C)C2OC	Angoline	"['Angoline', '21080-31-9', '1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine', '[1,3]Benzodioxolo[5,6-c]phenanthridine, 12,13-dihydro-1,2,13-trimethoxy-12-methyl-', ""1,2,13-Trimethoxy-12-methyl-12,13-dihydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine"", 'AC1L4NZH', 'AC1Q703U', 'SureCN13103356', 'CHEBI:2721', 'CHEMBL4294195', 'SCHEMBL13103356', 'DTXSID90943391', 'HY-N7674', 'AKOS040763668', '( inverted exclamation markA)-Angoline', '49702-49-0', 'MS-26199', 'CS-0135179', 'C09336', 'G16153', 'Q27105779', '1,2,13-Trimethoxy-12-methyl-12,13-dihydro-9H-[1,3]benzodioxolo[5,6-c]phenanthridine', '17,18,20-trimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]henicosa-1,3,8,10,12,14,16,18-octaene', '6-Methoxyldihydrochelerythrine', 'Angoline', 'Angoline', '21080-31-9']"	379.141973	1.2541	missing	mcebio	pluskal_mce_1D2_N1_id
AJFJTORMMHWKFW-UHFFFAOYSA-N	AJFJTORMMHWKFW	Cc1cc(O)c(C(=O)CCC(C)C)c(=O)o1	Cc1cc(O)c(C(=O)CCC(C)C)c(=O)o1	Pogostone	['Pogostone', '23800-56-8', 'DHELWANGIN', '2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-', '4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one', 'QG8U8GA5EP', '4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one', '4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyrone', '6-Methyl-3-(4-methylpentanoyl)-4-oxidanyl-pyran-2-one', '4-HYDROXY-6-METHYL-3-(4-METHYLPENTANOYL)PYRAN-2-ONE', 'UNII-QG8U8GA5EP', 'SCHEMBL131729', 'CHEBI:138756', 'DTXSID001019967', 'HY-N1416', 'MFCD09837856', 's9094', 'AKOS026745813', 'AKOS028108224', 'CCG-266750', 'AC-34255', 'MS-23260', '1ST163697', 'CS-0016840', 'NS00067912', '4-Hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one, 9CI', 'FT-0705026', 'Pogostone', 'Pogostone', '23800-56-8']	224.104859	2.6007800000000003	missing	mcebio	pluskal_mce_1D2_N1_id
HEMJJKBWTPKOJG-UHFFFAOYSA-N	HEMJJKBWTPKOJG	Cc1cc(OCCCC(C)(C)C(=O)O)c(C)cc1	Cc1cc(OCCCC(C)(C)C(=O)O)c(C)cc1	gemfibrozil	['gemfibrozil', '25812-30-0', '5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid', 'Lopid', 'Jezil', 'Decrelip', 'Lipur', 'CI-719', 'Cholespid', 'Fibratol', 'Fibrocit', 'Gemfibril', 'Gemfibromax', 'Gemlipid', 'Hipolixan', 'Gemfibrozilo', 'Gemfibrozilum', 'Renabrazin', 'Clearol', 'Elmogan', 'Fetinor', 'Gemnpid', 'Innogen', 'Ipolipid', 'Lanaterom', 'Lifibron', 'Lipigem', 'Lipizyl', 'Micolip', 'Normolip', 'Progemzal', 'Reducel', 'Regulip', 'Sinelip', 'Synbrozil', 'Taborcil', 'Tentroc', 'Brozil', 'Gozid', 'Hidil', 'Lipira', 'Gemd', 'Gevilon Uno', 'WL-Gemfibrozil', 'Gen-Fibro', 'Pentanoic acid, 5-(2,5-dimethylphenoxy)-2,2-dimethyl-', 'Low-Lip', 'Gem-S', 'Lipozid', '2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid', '2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure', 'Gemfibrozilum [INN-Latin]', 'Gemfibrozilo [INN-Spanish]', 'CCRIS 318', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure', 'EINECS 247-280-2', 'NSC-757024', 'BRN 1881200', 'Gemfibrozil (Lopid)', 'Valeric acid, 2,2-dimethyl-5-(2,5-xylyloxy)-', 'Bolutol', 'CHEBI:5296', 'Apo-Gemfibrozil', 'DTXSID0020652', 'UNII-Q8X02027X3', 'HSDB 7735', 'Gemfibrozil (Standard)', 'Gemfibrosil', 'Lipazil', 'Litarek', 'MFCD00079335', 'Trialmin', 'Ausgem', 'Pilder', 'CHEMBL457', 'Q8X02027X3', 'DTXCID20652', 'MLS000028421', 'Gemfibrozil [USAN:USP:INN:BAN]', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)pentanoic acid', '5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid', 'NSC 757024', '5-[(2,5-dimethylphenyl)oxy]-2,2-dimethylpentanoic acid', 'NCGC00016794-09', 'SMR000058393', 'Genlip', 'CAS-25812-30-0', 'GEMFIBROZIL (IARC)', 'GEMFIBROZIL [IARC]', 'Gemfibrozilum (INN-Latin)', 'Gemfibrozilo (INN-Spanish)', 'GEMFIBROZIL (MART.)', 'GEMFIBROZIL [MART.]', 'GEMFIBROZIL (USP-RS)', 'GEMFIBROZIL [USP-RS]', '2,2-DIMETHYL-5-(2,5-XYLYLOXY) VALERIC ACID', 'GEMFIBROZIL (EP MONOGRAPH)', 'GEMFIBROZIL [EP MONOGRAPH]', 'Innogem', 'Gemcor', 'GEMFIBROZIL (USP MONOGRAPH)', 'GEMFIBROZIL [USP MONOGRAPH]', 'Gemfibrozil (USAN:USP:INN:BAN)', 'CI 719', 'Lopid (TN)', 'TEVA-A', 'SR-01000000056', 'Gemfibrozil (JAN/USP/INN)', 'Gemfibrozil,(S)', '4TX', 'Prestwick_637', 'dimethylpentanoic acid', 'Spectrum_000825', 'CPD000058393', 'GEMFIBROZIL [MI]', '114413-98-8', 'Opera_ID_1658', 'Prestwick0_000214', 'Prestwick1_000214', 'Prestwick2_000214', 'Prestwick3_000214', 'Spectrum2_001097', 'Spectrum3_000440', 'Spectrum4_000562', 'Spectrum5_000750', 'Spectrum5_001991', 'GEMFIBROZIL [INN]', 'GEMFIBROZIL [JAN]', 'GEMFIBROZIL [HSDB]', 'GEMFIBROZIL [INCI]', 'GEMFIBROZIL [USAN]', 'GEMFIBROZIL [VANDF]', 'SCHEMBL4813', 'BSPBio_000227', 'BSPBio_002060', 'GEMFIBROZIL [WHO-DD]', 'KBioGR_000964', 'KBioSS_001305', 'MLS001055364', 'MLS006011850', 'DivK1c_000138', 'SPECTRUM1500313', 'SPBio_001174', 'SPBio_002148', 'BPBio1_000251', 'GTPL3439', 'YSSJ5501', 'Gemfibrozil, analytical standard', 'Cl-719', 'HMS500G20', 'HY-B0258R', 'KBio1_000138', 'KBio2_001305', 'KBio2_003873', 'KBio2_006441', 'KBio3_001280', 'C10AB04', 'GEMFIBROZIL [ORANGE BOOK]', 'Gemfibrozil for system suitability', 'NINDS_000138', 'HMS1568L09', 'HMS1920B07', 'HMS2090K14', 'HMS2091H11', 'HMS2095L09', 'HMS2230H24', 'HMS3259M12', 'HMS3655C06', 'HMS3712L09', 'Pharmakon1600-10500313', '5-(2,5-dimethylphenoxy)-2,2-', 'BCP08437', 'HY-B0258', 'Tox21_110613', 'Tox21_201997', 'Tox21_302784', 'BDBM50110590', 'CCG-40111', 'DL-414', 'NSC757024', 's1729', 'AKOS001606691', 'Tox21_110613_1', 'AB03034', 'AC-4225', 'DB01241', 'KS-5192', 'NC00565', 'IDI1_000138', 'NCGC00016794-01', 'NCGC00016794-02', 'NCGC00016794-03', 'NCGC00016794-04', 'NCGC00016794-05', 'NCGC00016794-06', 'NCGC00016794-07', 'NCGC00016794-08', 'NCGC00016794-10', 'NCGC00016794-11', 'NCGC00016794-13', 'NCGC00016794-14', 'NCGC00022722-03', 'NCGC00022722-04', 'NCGC00022722-05', 'NCGC00022722-06', 'NCGC00022722-07', 'NCGC00256601-01', 'NCGC00259546-01', 'SY052512', 'Gemfibrozil 100 microg/mL in Acetonitrile', 'SBI-0051391.P003', '2,2-Dimethyl-5-(2,5-zlyloxy)valeric acid', 'AB00052003', 'CS-0694895', 'G0368', 'NS00010281', 'SW196802-3', '2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaure', 'EN300-97098', 'C07020', 'D00334', 'D83091', 'AB00052003-15', 'AB00052003-16', 'AB00052003_17', 'AB00052003_18', 'A818037', 'Q384295', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaure', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeric Acid', '5-(2,5-dimethyphenoxy)-2,2-dimethylpentanoic acid', 'SR-01000000056-3', 'SR-01000000056-4', 'SR-01000000056-6', 'SR-01000000056-7', 'W-107216', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)-pentanoic acid', 'BRD-K11129031-001-05-1', 'Z1259021151', 'Gemfibrozil, British Pharmacopoeia (BP) Reference Standard', 'Gemfibrozil, European Pharmacopoeia (EP) Reference Standard', 'Gemfibrozil, United States Pharmacopeia (USP) Reference Standard', 'Gemfibrozil, Pharmaceutical Secondary Standard; Certified Reference Material', 'Gemfibrozil for system suitability, European Pharmacopoeia (EP) Reference Standard', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)pentanoic acid, 2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid, 5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic aci', '5-(2,5-Dimethyl-Phenoxy)-2,2-Dimethyl-Pentanoic Acid', 'BBL010807', 'STK618740', 'FT-0626641', 'FT-0700924', 'gemfibrozil', 'Gemfibrozil', '25812-30-0']	250.156895	3.001410000000001	missing	mcebio	pluskal_mce_1D2_N1_id
KNYVRFXIVWUGBZ-UHFFFAOYSA-N	KNYVRFXIVWUGBZ	O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1	O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1	VIT-2763	['VIT-2763', 'Vamifeport', '2095668-10-1', 'Vamifeport [INN]', 'Vamifeport [USAN]', 'VIT-2763-PM1', 'FUF66UD0KR', 'Vamifeport [USAN:INN]', 'UNII-FUF66UD0KR', '2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoropyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide', 'VIT 2763', 'WHO 11410', '2-(2-((2-(1H-Benzimidazol-2-yl)ethyl)amino)ethyl)-N-((3-fluoropyridin-2-yl)methyl)-1,3-oxazole-4-carboxamide', '2-[2-[2-(1~{H}-benzimidazol-2-yl)ethylamino]ethyl]-~{N}-[(3-fluoranylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide', '4-Oxazolecarboxamide, 2-(2-((2-(1H-benzimidazol-2-yl)ethyl)amino)ethyl)-N-((3-fluoro-2-pyridinyl)methyl)-', '4-Oxazolecarboxamide, 2-[2-[[2-(1H-benzimidazol-2-yl)ethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-', 'SZU', 'CHEMBL4596566', 'SCHEMBL18764615', 'GTPL11183', 'VIT2763', 'GLXC-26916', 'VIT- 2763-PM1', 'EX-A4401', 'AKOS040757273', 'MS-27013', 'HY-112220', 'CS-0044182', 'G17499', 'VIT-2763', 'VIT-2763', '2095668-10-1']	408.171002	1.7425399999999995	both	mcebio	pluskal_mce_1D2_N1_id
UFEOMHFPJREVTP-PTRHGPIFSA-N	UFEOMHFPJREVTP	CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3=CCC12C	CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C	37413-91-5	['37413-91-5', '21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione 21-acetate', '2-((8S,10S,13S,14S)-10,13-Dimethyl-3-oxo-6,7,8,10,12,13,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', '21-Acetoxypregna-1,4,9(11),16-tetraene-3,20-dione', '3,20-dioxopregna-1,4,9(11),16-tetraen-21-yl acetate', '21-(acetyloxy)-pregna-1,4,9(11),16-tetraene-3,20-dione', 'EINECS 253-497-3', '[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', 'UFEOMHFPJREVTP-PTRHGPIFSA-N', 'Pregna-1,4,9(11),16-tetraene-3,20-dione, 21-(acetyloxy)-', 'SCHEMBL8752386', 'CHEMBL2348787', 'DTXSID60190855', 'AMY28659', 'BCP10593', 'Pregna-1,4,9(11),16-tetraene-3,20-dione,21-(acetyloxy)-', 'AKOS016003151', 'AC-8111', 'AS-69509', 'PD157634', 'HY-136340', 'CS-0128303', 'NS00030191', 'D92995', 'A874119', 'W-106538', '21-acetoxypregna-1,4,9(11),16(17)-tetraene-3,20-dione', '2-[(3AS,3BS,9AS,11AS)-9A,11A-DIMETHYL-7-OXO-3H,3AH,3BH,4H,5H,11H-CYCLOPENTA[A]PHENANTHREN-1-YL]-2-OXOETHYL ACETATE', '2-[(3aS,3bS,9aS,11aS)-9a,11a-dimethyl-7-oxo-3H,3aH,3bH,4H,5H,7H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', 'MFCD07783010', '21-Acetoxypregna-1,4,9(11),16-tetrene-3,20-dione', '37413-91-5', '21-Acetoxypregna-1,4,9(11),16-tetraene-3,20-dione', '37413-91-5']	366.183109	3.882900000000003	positive	mcebio	pluskal_mce_1D2_N1_id
DXDRHHKMWQZJHT-FPYGCLRLSA-N	DXDRHHKMWQZJHT	O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1	O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1	isoliquiritigenin	"['isoliquiritigenin', '961-29-5', ""2',4,4'-Trihydroxychalcone"", '(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', ""4,2',4'-Trihydroxychalcone"", ""6'-deoxychalcone"", 'GU 17', ""2',4',4-Trihydroxychalcone"", ""Chalcone, 2',4,4'-trihydroxy-"", 'GU-17', 'C15H12O4', 'Isoliquiritigen', 'CCRIS 7676', 'UNII-B9CTI9GB8F', 'trihydroxychalcone', 'B9CTI9GB8F', ""42'4'-trihydroxychalcone"", '2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-', '13745-20-5', '(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', 'CHEBI:310312', ""trans-2',4,4'-trihydroxychalcone"", '1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one', '1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', '(2E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one', '2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E)-', ""Acrylophenone, 2',4'-dihydroxy-3-(p-hydroxyphenyl)-"", 'CHEMBL129795', '(E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-propenone', '(E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one', '2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-', 'MFCD00075907', '(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propene-1-one', '1060-19-1', 'ILG', 'SMR000112969', 'SR-01000075499', 'EINECS 237-316-5', 'BRN 1914295', 'iso-Liquiritigenin', 'ILTG', 'ISLQ', 'Isoliquiritigenin, powder', 'Spectrum5_000612', 'Lopac0_000681', 'BSPBio_003411', '1-08-00-00707 (Beilstein Handbook Reference)', 'MLS000438943', 'MLS002207240', 'MLS006010045', 'BIDD:ER0235', 'SCHEMBL161168', 'SPECTRUM1504200', 'cid_638278', 'GU17', 'MEGxp0_001326', ""2',4,4'-Trihydroxy-Chalcone"", 'DTXSID2022466', ""2'',4'',4-trihydroxychalcone"", ""2'',4,4''-trihydroxychalcone"", 'ACon1_000047', 'CHEBI:94010', 'TRIHYDROXYCHALCONE [INCI]', 'BCPP000201', 'HMS2233H18', 'HMS3262I03', ""2,4''-dihydroxy-4-hydroxychalcone"", 'BCP02312', 'HY-N0102', 'Tox21_500681', 'BDBM50042944', 'CCG-40334', 'CMLD3_000056', 'HB4213', 'LMPK12120096', 's2404', 'Isoliquiritigenin, analytical standard', 'AKOS001590146', 'BCP9000795', 'CS-1745', 'DB03285', 'KS-5256', 'LP00681', 'SDCCGMLS-0066751.P001', 'SDCCGSBI-0050660.P004', 'NCGC00090504-01', 'NCGC00090504-02', 'NCGC00090504-03', 'NCGC00090504-04', 'NCGC00090504-05', 'NCGC00090504-06', 'NCGC00090504-07', 'NCGC00090504-08', 'NCGC00090504-24', 'NCGC00261366-01', 'AC-33981', 'EU-0100681', 'I0822', 'SW219658-1', 'C08650', 'I 3766', 'I11575', 'A845551', ""2',4'-Dihydroxy-3-(p-hydroxyphenyl)-Acrylophenone"", 'Q-100904', 'Q3155537', 'SR-01000075499-1', 'SR-01000075499-5', 'BRD-K33583600-001-03-9', 'BRD-K33583600-001-04-7', '1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-propenone', '1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-prop-2-en-1-one', '(E)-1-[2,4-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one', 'InChI=1/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3', 'GU17;ISL;Isoliquiritigen', ""2',4,4'-Trihydroxychalcone, 97%"", 'GU17; ISL; Isoliquiritigen', 'isoliquiritigenin', 'Isoliquiritigenin', '961-29-5']"	256.073559	1.2028499999999998	both	mcebio	pluskal_mce_1D2_N1_id
KTMBLNYSLKFCIR-UHFFFAOYSA-N	KTMBLNYSLKFCIR	Cc1cc(C)c2[nH]c(=O)c(-c3c(-c4ccccc4)nc[nH]3)cc2c1	Cc1cc(C)c2[nH]c(=O)c(-c3c(-c4ccccc4)nc[nH]3)cc2c1	DIPQUO	['DIPQUO', 'SCHEMBL22497334', 'AKOS040732987', 'MS-24635', 'HY-128591', 'CS-0095968', 'G13976', '6,8-dimethyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-quinolin-2-one', '1269365-82-3', 'DIPQUO', 'DIPQUO', '1269365-82-3']	315.137162	3.804050000000001	both	mcebio	pluskal_mce_1D2_N1_id
LREHMKLEOJAVMQ-TXKDOCKMSA-N	LREHMKLEOJAVMQ	Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1	Cc1c(Cc2c(C(C)C)[nH]nc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(OCCCNCC(C)(C)C(N)=O)c1	Mizagliflozin	['Mizagliflozin', '666843-10-3', 'Mizagliflozin [INN]', 'Mizagliflozin [WHO-DD]', '1X96A704XV', 'DSP-3235 free base', 'KGA-3235 free base', 'Mizagliflozin [INN:WHO-DD]', 'UNII-1X96A704XV', 'GSK-1614235 free base', '2,2-dimethyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]propanamide', '3-((3-(4-((3-(beta-D-Glucopyranosyloxy)-5-(propan-2-yl)-1H-pyrazol-4-yl)methyl)-3-methylphenoxy)propyl)amino)-2,2-dimethylpropanamide', '3-((3-(4-((5-isopropyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1H-pyrazol-4-yl)methyl)-3-methylphenoxy)propyl)amino)-2,2-dimethylpropanamide', 'Propanamide, 3-((3-(4-((3-(beta-D-glucopyranosyloxy)-5-(1-methylethyl)-1H-pyrazol-4-yl)methyl)-3-methylphenoxy)propyl)amino)-2,2-dimethyl-', 'Mizagliflozin?', 'SCHEMBL933325', 'GTPL9547', 'LREHMKLEOJAVMQ-TXKDOCKMSA-N', 'EX-A4127', 's8939', 'AKOS040742145', 'HY-17638', 'MS-30231', 'CS-0016832', 'GSK-1614235 free baseDSP-3235 free base', 'Q27253060', '2,2-dimethyl-3-[3-[3-methyl-4-[[3-propan-2-yl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyrazol-4-yl]methyl]phenoxy]propylamino]propanamide', '3-((3-(4-((3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-(PROPAN-2-YL)-1H-PYRAZOL-4-YL)METHYL)-3-METHYLPHENOXY)PROPYL)AMINO)-2,2-DIMETHYLPROPANAMIDE', '3-(3-(4-(3-(glucopyranosyloxy)-5-isopropyl-1H-pyrazol-4-ylmethyl)-3-methylphenoxy)propylamino)-2,2-dimethylpropionamide', '3-(3-{4-[3-(beta-D-Glucopyranosyloxy)-5-isopropyl-1H-pyrazol-4-ylmethyl]-3-methylphenoxy}propylamino)-2,2-dimethylpropionamide', 'PROPANAMIDE, 3-((3-(4-((3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-(1-METHYLETHYL)-1H-PYRAZOL-4-YL)METHYL)-3-METHYLPHENOXY)PROPYL)AMINO)-2,2-DIMETHYL-', '3-[[3-[4-[[3-(beta-D-Glucopyranosyloxy)-5-isopropyl-1H-pyrazole-4-yl]methyl]-3-methylphenoxy]propyl]amino]-2,2-dimethylpropanamide', 'DSP-3235 (free base); KGA-3235 (free base); GSK-1614235 (free base)', 'Mizagliflozin', 'Mizagliflozin', '666843-10-3']	564.315914	-0.6626399999999952	both	mcebio	pluskal_mce_1D2_N1_id
HIBPKFXWOPYJPZ-UHFFFAOYSA-N	HIBPKFXWOPYJPZ	C=CC(=O)Nc1c(OCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(OCc4ccccn4)cc3)c2c1	C=CC(=O)Nc1c(OCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(OCc4ccccn4)cc3)c2c1	tuxobertinib	['tuxobertinib', 'BDTX-189', '2414572-47-5', 'BDTX189', 'Tuxobertinib [INN]', 'Tuxobertinib [USAN]', 'N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide', '6CE2107J4T', 'Tuxobertinib [WHO-DD]', 'Tuxobertinib [USAN:INN]', 'UNII-6CE2107J4T', 'CHEMBL4650279', 'SCHEMBL23450829', 'GTPL11676', 'EX-A4379', 'example 8 [US11034672B1]', 'NSC828939', 's9786', 'WHO 11817', 'AKOS040759649', 'NSC-828939', 'AC-36700', 'MS-30186', 'HY-136789', 'CS-0133688', 'E80424', '2-Propenamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-[2-(4-morpholinyl)ethoxy]-6-quinazolinyl]-', 'N-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-(2-morpholinoethoxy)quinazolin-6-yl)acrylamide', 'N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-7-[2-(morpholin-4-yl)ethoxy]quinazolin-6-yl)prop-2-enamide', 'tuxobertinib', 'BDTX-189', '2414572-47-5']	560.193881	2.2865200000000003	both	mcebio	pluskal_mce_1D2_N1_id
BIUCOFQROHIAEO-UHFFFAOYSA-N	BIUCOFQROHIAEO	O=C(O)c1cc2c([nH]1)c([N+](=O)[O-])ccc2	O=C(O)c1cc2c([nH]1)c([N+](=O)[O-])ccc2	7-Nitroindole-2-carboxylic acid	['7-Nitroindole-2-carboxylic acid', '6960-45-8', '7-Nitro-1H-indole-2-carboxylic acid', 'CRT0044876', '1H-Indole-2-carboxylic acid, 7-nitro-', 'NSC 69877', 'Indole-2-carboxylic acid, 7-nitro-', 'CHEMBL1870764', 'MFCD00044720', '7-Nitro-1H-indole-2-carboxylic acid.', '7-Nitroindole-2-carboxylicacid', 'Maybridge1_004786', 'DNA Base Excision Repair Pathway Inhibitor', 'EINECS 230-154-6', 'Oprea1_439132', 'SCHEMBL1277212', 'DTXSID7064520', 'HMS555B12', 'DNA Base Excision Repair Pathway', 'HMS3653D05', 'AMY24828', 'NSC69877', 'BDBM50030281', 'NSC-69877', 's7449', 'STK503794', 'AKOS005135879', 'CCG-246292', 'CS-W015338', 'HY-W014622', 'NCGC00185073-01', 'NCGC00185073-02', 'NCGC00185073-03', 'AC-33062', 'AS-31463', 'SY005162', 'DB-007214', 'A9205', 'NS00036901', 'SW219854-1', 'EN300-49742', 'N-3300', 'CRT0044876, >=98% (HPLC)', 'Z594271212', 'ACT03865', 'ALBB-006269', 'NSC 69877,7-NO2-ICA', 'FT-0600788', 'A14304', '7-Nitroindole-2-carboxylic acid', 'CRT0044876', '6960-45-8']	206.032757	0.9105599999999998	negative	mcebio	pluskal_mce_1D2_N2_id
IEDVJHCEMCRBQM-UHFFFAOYSA-N	IEDVJHCEMCRBQM	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	trimethoprim	"['trimethoprim', '738-70-5', 'Proloprim', 'Trimpex', 'Trimetoprim', 'Monotrim', 'Monotrimin', 'Trimopan', 'Wellcoprim', '2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine', 'Bactramin', 'Monoprim', 'Syraprim', 'Triprim', 'Uretrim', '5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine', 'Trimethoprimum', 'Trimethoprime', 'Abaprim', 'Briscotrim', 'Novotrimel', 'Streptoplus', 'Sulfoxaprim', 'Trimethioprim', 'Trimetoprima', 'Urobactrim', 'Wellcoprin', 'Anitrim', 'Antrima', 'Antrimox', 'Bacidal', 'Bacticel', 'Bactoprim', 'Bencole', 'Bethaprim', 'Biosulten', 'Chemotrin', 'Colizole', 'Conprim', 'Cotrimel', 'Duocide', 'Esbesul', 'Espectrin', 'Euctrim', 'Exbesul', 'Fermagex', 'Fortrim', 'Ikaprim', 'Kombinax', 'Lagatrim', 'Lastrim', 'Metoprim', 'Pancidim', 'Protrin', 'Resprim', 'Salvatrim', 'Setprin', 'Sinotrim', 'Sugaprim', 'Sulfamar', 'Sulthrim', 'Sultrex', 'Trimexol', 'Trimezol', 'Trimono', 'Trisulcom', 'Trisulfam', 'Trisural', 'Utetrin', 'Velaten', 'Xeroprim', 'Zamboprim', 'Bacdan', 'Bacide', 'Bacin', 'Bacta', 'Deprim', 'Futin', 'Omstat', 'Purbal', 'Roubac', 'Roubal', 'Stopan', 'Toprim', 'Trisul', 'NSC-106568', 'Co-Trimoxizole', 'Lagatrim Forte', 'component of Bactrim', 'Septrin Forte', '5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine', 'Trimpex 200', 'NIH 204', 'Alcorim-F', 'Colizole DS', 'Septrin S', 'Septrin DS', 'Trimez-IFSA', 'U-Prin', 'BW 56-72', 'component of Septra', 'Dosulfin', 'Resprim Forte', 'Uro-D S', 'Tmp Smx', 'Infectotrimet', 'Trimethoprime [INN-French]', 'Trimethoprimum [INN-Latin]', 'Trimetoprima [INN-Spanish]', '2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-', 'Bacterial [Antibiotic]', 'CCRIS 2410', 'NSC 106568', 'WR 5949', 'CHEBI:45924', 'HSDB 6781', 'TCMDC-125538', 'BW-56-72', '5-(3,4,5-Trimethoxybenzyl)-2,4-diaminopyrimidine', 'EINECS 212-006-2', 'UNII-AN164J8Y0X', '5-[(3,4,5-Trimethoxyphenyl)methyl]-2,4-pyrimidinediamine', 'BRN 0625127', 'AN164J8Y0X', '2,4-Pyrimidinediamine, 5-((3,4,5-trimethoxyphenyl)methyl)-', '5-(3,4,5-Trimethoxybenzyl)-2,4-pyrimidinediamine', 'DTXSID3023712', 'AI3-52594', 'NIH-204', 'Pyrimidine, 2,4-diamino-5-(3,4,5-trimethoxybenzyl)-', 'CHEMBL22', 'Trimpex (TN)', 'MFCD00036761', 'NSC106568', 'Apo-Sulfatrim', 'BW 5672', 'MLS000079023', 'DTXCID803712', '5-((3,4,5-Trimethoxyphenyl)methyl)-2,4-pyrimidinediamine', '2,4-Pyrimidinediamine, 5-((3,4,5-trimethoxyphenyl)-methyl)-', '5-25-13-00429 (Beilstein Handbook Reference)', 'COTRIM COMPONENT TRIMETHOPRIM', 'SEPTRA COMPONENT TRIMETHOPRIM', 'BACTRIM COMPONENT TRIMETHOPRIM', 'Co-trimoxazole component trimethoprim', 'UROPLUS COMPONENT TRIMETHOPRIM', 'SULFATRIM COMPONENT TRIMETHOPRIM', 'SULMEPRIM COMPONENT TRIMETHOPRIM', 'BW-5672', 'TRIMETHOPRIM COMPONENT OF COTRIM', 'TRIMETHOPRIM COMPONENT OF SEPTRA', 'BACTRIM DS COMPONENT TRIMETHOPRIM', 'TRIMETHOPRIM COMPONENT OF BACTRIM', 'TRIMETHOPRIM COMPONENT OF UROPLUS', 'Bacterial (Antibiotic)', 'NCGC00016055-05', 'Trimethoprim [USAN:USP:INN:BAN:JAN]', 'Trimethopriom', 'Bactifor', 'CAS-738-70-5', 'Instalac', 'SMR000035999', 'Trimetoprim [DCIT]', 'Trimogal', 'COTRIM D.S. COMPONENT TRIMETHOPRIM', 'Lescot', 'Tiempe', 'TRIMETHOPRIM COMPONENT OF SULFATRIM', 'TRIMETHOPRIM COMPONENT OF SULMEPRIM', 'Trimetoprim [Polish]', 'TRIMETHOPRIM COMPONENT OF BACTRIM DS', 'SULFAMETHOPRIM COMPONENT TRIMETHOPRIM', 'Trimethoprim 100 microg/mL in Acetonitrile', 'TRIMETHOPRIM COMPONENT OF COTRIM D.S.', 'BACTRIM PEDIATRIC COMPONENT TRIMETHOPRIM', 'TRIMETHOPRIM COMPONENT OF SULFAMETHOPRIM', 'Trimethoprime (INN-French)', 'Trimethoprimum (INN-Latin)', 'Trimetoprima (INN-Spanish)', 'TRIMETHOPRIM COMPONENT OF BACTRIM PEDIATRIC', 'TRIMETHOPRIM (MART.)', 'TRIMETHOPRIM [MART.]', 'TRIMETHOPRIM (USP-RS)', 'TRIMETHOPRIM [USP-RS]', ""2,4-Diamino-5-(3',4',5'-trimethoxybenzyl)pyrimidine"", 'TRIMETHOPRIM (EP IMPURITY)', 'TRIMETHOPRIM [EP IMPURITY]', 'TRIMETHOPRIM (EP MONOGRAPH)', 'TRIMETHOPRIM [EP MONOGRAPH]', 'NIH 204 (VAN)', 'TRIMETHOPRIM (USP MONOGRAPH)', 'TRIMETHOPRIM [USP MONOGRAPH]', 'Proloprim (TN)', 'Trimethoprim (USAN:USP:INN:BAN:JAN)', 'Trimethoprim D3 (4-methoxy D3)', 'SR-01000075652', '5-(3, 4, 5-Trimethoxybenzyl)-2, 4-pyrimidinediamine', 'Trimethoprim (JAN/USP/INN)', '5-{[3,4,5-tris(methyloxy)phenyl]methyl}pyrimidine-2,4-diamine', 'B-Lock', 'KUC103659N', 'Trimethoprim,(S)', 'Prestwick_485', 'KSC-4-158', 'Trimethoprim (TMP)', 'Bactrim (Salt/Mix)', 'Spectrum_000167', 'Tocris-0650', '2w9h', '3fl9', '3n0h', '3s3v', '4km2', 'Trimethoprim D3 (4-methoxy D3) 100 microg/mL in Acetonitrile', 'Opera_ID_1760', 'Prestwick0_000208', 'Prestwick1_000208', 'Prestwick2_000208', 'Prestwick3_000208', 'Spectrum2_000937', 'Spectrum3_000643', 'Spectrum4_000372', 'Spectrum5_001559', 'Lopac-T-7883', 'TRIMETHOPRIM [MI]', 'TRIMETHOPRIM [INN]', 'TRIMETHOPRIM [JAN]', 'Epitope ID:119684', 'UPCMLD-DP132', 'T 7883', 'TRIMETHOPRIM [HSDB]', 'TRIMETHOPRIM [USAN]', 'TRIMETHOPRIM [VANDF]', 'Lopac0_001271', 'Oprea1_495058', 'SCHEMBL24506', 'BSPBio_000195', 'BSPBio_002245', 'KBioGR_000863', 'KBioSS_000647', 'MLS001201740', 'MLS002303068', 'MLS002548881', 'BIDD:GT0190', 'DivK1c_000589', 'SPECTRUM1500595', 'TRIMETHOPRIM [WHO-DD]', 'SPBio_000874', 'SPBio_002116', 'BPBio1_000215', 'UPCMLD-DP132:001', 'BDBM18069', 'GTPL10931', 'HMS501N11', 'KBio1_000589', 'KBio2_000647', 'KBio2_003215', 'KBio2_005783', 'KBio3_001465', 'J01EA01', 'TRIMETHOPRIM [GREEN BOOK]', 'Trimethoprim, >=98% (HPLC)', 'NINDS_000589', '2,4,5-trimethoxybenzyl)pyrimidine', 'HMS1568J17', 'HMS1921I03', 'HMS2090D14', 'HMS2092A10', 'HMS2095J17', 'HMS2230L06', 'HMS3259I11', 'HMS3263P04', 'HMS3371O18', 'HMS3652E03', 'HMS3712J17', 'Pharmakon1600-01500595', 'TRIMETHOPRIM [ORANGE BOOK]', 'Trimethoprim for system suitability', '2,4,5-trimethoxyphenzyl)pyrimidine', 'BCP12148', 'HY-B0510', 'Tox21_110291', 'Tox21_200157', 'Tox21_501271', 'CCG-40335', 'NSC752719', 'NSC757370', 's3129', 'TRIMETHOPRIMUM [WHO-IP LATIN]', 'AKOS001650069', 'Tox21_110291_1', 'AC-8427', 'DB00440', 'KS-1145', 'LP01271', 'NC00483', 'NSC-752719', 'NSC-757370', 'SDCCGSBI-0051237.P004', 'IDI1_000589', 'SMP2_000262', 'NCGC00016055-01', 'NCGC00016055-02', 'NCGC00016055-03', 'NCGC00016055-04', 'NCGC00016055-06', 'NCGC00016055-07', 'NCGC00016055-08', 'NCGC00016055-09', 'NCGC00016055-10', 'NCGC00016055-11', 'NCGC00016055-12', 'NCGC00016055-13', 'NCGC00016055-14', 'NCGC00016055-16', 'NCGC00016055-17', 'NCGC00016055-27', 'NCGC00024707-01', 'NCGC00024707-03', 'NCGC00024707-04', 'NCGC00024707-05', 'NCGC00024707-06', 'NCGC00024707-07', 'NCGC00024707-08', 'NCGC00257711-01', 'NCGC00261956-01', 'SY031734', 'Trimethoprim/sulfamethoxazole (commercial)', 'SBI-0051237.P003', '2, 5-[(3,4,5-trimethoxyphenyl)methyl]-', 'AB00052118', 'EU-0101271', 'NS00000211', 'SW196690-3', 'T2286', 'Trimethoprim 1000 microg/mL in Acetonitrile', 'C01965', 'D00145', 'EN300-118703', 'Trimethoprim, crystallized, >=99.0% (HPLC)', 'WLN: T6N CNJ BZ DZ E1R CO1 DO1 EO1', '5-(3,5-Trimethoxybenzyl)-2,4-diaminopyrimidine', 'AB00052118-30', 'AB00052118-32', 'AB00052118_33', 'AB00052118_34', 'Trimethoprim, VETRANAL(TM), analytical standard', 'Q422665', '2,4-diamino-5-(3,4,5-trimethoxybenzyl)-pyrimidine', 'Pyrimidine,4-diamino-5-(3,4,5-trimethoxybenzyl)-', 'SR-01000075652-1', 'SR-01000075652-3', 'SR-01000075652-6', 'W-104441', '5-(3,4,5-Trimethoxy-benzyl)-pyrimidine-2,4-diamine', '5-(3,4,5-Trimethoxybenzyl)-2,4-pyrimidinediamine #', 'BRD-K07208025-001-06-5', 'SR-01000075652-10', 'F0914-5266', 'Trimethoprim, certified reference material, TraceCERT(R)', 'Z1515385071', '5-(3,4,5-Trimethoxyphenyl)methyl)-2,4-pyrimidinediamine', '5-(3,4,5-TRIMETHYOXYBENZYL)-2,4-DIAMINOPYRIMIDINE', 'Trimethoprim, British Pharmacopoeia (BP) Reference Standard', 'Trimethoprim, European Pharmacopoeia (EP) Reference Standard', '5-((3,4,5-TRIMETHOXYPHENYL)-METHYL-2,4-PYRIMIDINEDIAMINE', 'Trimethoprim, United States Pharmacopeia (USP) Reference Standard', 'Trimethoprim for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Trimethoprim, Pharmaceutical Secondary Standard; Certified Reference Material', 'Trimanyl', 'Primsol', 'Smz-Tmp', 'ALBB-028968', 'BBL005584', 'STK177322', 'STL455117', 'DB-055812', 'BB 0258034', 'FT-0601630', 'FT-0675578', 'FT-0675579', 'FT-0675580', '2,4-diamino-5-(3,4,5-trimethoxybenzyl) pyrimidine', '2-amino-5-(3,4,5-trimethoxybenzyl)-4-pyrimidinylamine', '5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4(1H,3H)-diimine', 'trimethoprim', 'Trimethoprim', '738-70-5']"	290.13789	-1.0002699999999984	positive	mcebio	pluskal_mce_1D2_N2_id
DMJNNHOOLUXYBV-PQTSNVLCSA-N	DMJNNHOOLUXYBV	CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12	meropenem	['meropenem', '96036-03-2', 'Merrem', 'Meropenem anhydrous', 'Meropenemum', 'Antibiotic SM 7338', 'MERONEM', 'Merrem I.V.', 'MEPM', '119478-56-7', 'Meropenem [INN]', 'CHEBI:43968', 'SM 7338', 'Meropenem, anhydrous', 'UNII-YOP6PX0BAO', 'YOP6PX0BAO', 'SM-7338', 'Meropenemum [INN-Latin]', '(4r,5s,6s)-3-{[(3s,5s)-5-(Dimethylcarbamoyl)pyrrolidin-3-Yl]sulfanyl}-6-[(1r)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]hept-2-Ene-2-Carboxylic Acid', 'Meropenem (INN)', 'ICI-194660', 'DTXSID7045526', 'HSDB 8019', 'Meropenem (as trihydrate)', '(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'BRN 6940582', 'ICI 194,660', 'ICI 194660', 'DTXCID5025526', 'UNII-FV9J3JU8B1', '(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'NCGC00016962-01', 'Meropenem Hydrate', 'NSC-759621', 'SM 7338 trihydrate', 'MEROPENEM (MART.)', 'Meropen', 'MEROPENEM (USP-RS)', 'CHEBI:6770', 'MEROPENEM (USP IMPURITY)', 'DTXSID10274179', 'MEROPENEM (USP MONOGRAPH)', '(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID', '(4R,5S,6S)-3-(((3S,5S)-5-(DIMETHYLCARBAMOYL)-3-PYRROLIDINYL)THIO)-6-((1R)-1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID', '(4R,5S,6S)-3-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(4R,5S,6S)-3-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, (4R,5S,6S)-', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4R-(3(S*,5S*),4-alpha,5-beta,6-beta(R*)))-', 'Meronem (TN)', 'VABOMERE COMPONENT MEROPENEM', 'CAS-96036-03-2', 'MFCD08600005', 'NSC 759621', 'MEROPENEM COMPONENT OF CARBAVANCE', 'Merrem I.V. (TN)', 'SR-01000762894', 'MEROPENEM TRIHYDRATE (EP MONOGRAPH)', 'Meropenem with Sodium Carbonate', 'Merrem IV', 'Meropenem,(S)', '(1R,5S,6S)-2-((3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO)-6-((R)-1-HYDROXYETHYL)-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID', '(4R,5S,6S)-3-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid', '(6S)-2-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)sulfanyl)-6-((1R)-1-hydroxyethyl)-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid', 'M2279', 'Meropenem (closed form)', 'MEROPENEM [MI]', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, trihydrate, (4R-(3(3S*,5S*),4alpha,5beta,6beta(R*)))-', 'Prestwick0_001106', 'Prestwick1_001106', 'Prestwick2_001106', 'Prestwick3_001106', 'CHEMBL127', 'Epitope ID:195064', 'MEROPENEM [WHO-DD]', 'SCHEMBL34442', 'BSPBio_001212', '(1R,5S,6S)-2-[(3S,5S)-5-(dimethylaminocarbonyl)pyrrolidin-3-ylthio]-6-[(R)-1-hydroxyethyl]-1-methylcarbapen-2-em-3-carboxylic acid trihydrate', 'MLS001401437', 'BIDD:GT0851', '4-methyl-7-oxo-1-azabicyclo', 'SPBio_003086', 'BPBio1_001334', 'GTPL10829', 'DTXCID00196578', 'J01DH02', 'DMJNNHOOLUXYBV-PQTSNVLCSA-N', 'HMS1571M14', 'HMS2051G08', 'HMS2090C05', 'HMS2098M14', 'HMS3715M14', 'Meropenem aslo known as Meropenemum', '(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'AMY22192', '96036-03-2 (anhydr.)', 'Tox21_110715', 'Tox21_113794', 'BDBM50129062', 'AKOS015920140', 'Tox21_110715_1', 'CCG-100850', 'CS-1865', 'DB00760', 'KS-5224', 'NC00100', '[3.2.0]hept-2-ene-2-carboxylic acid', 'NCGC00179259-01', 'NCGC00179259-06', 'NCGC00179259-17', 'NCGC00253670-01', 'NCGC00262579-02', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4R-(3(3S*,5S*),4alpha,5beta,6beta(R*)))-', 'HY-13678', 'SMR000469184', '(1R,5S,6S)-2-', '(4R,5S,6S)-3-', 'AB00514051', 'NS00004619', 'D08185', 'M-2780', 'M05727', 'AB00514051-02', 'AB00698370-05', 'EN300-1721646', 'pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-', 'Q421670', '(4R,5S,6S)-3-((3S,5S)-5-(dimethylcarbamoyl)', 'SR-01000762894-3', 'SR-01000762894-4', 'MEROPENEM AND SODIUM CHLORIDE IN DUPLEX CONTAINER', 'Meropenem trihydrate, Antibiotic for Culture Media Use Only', '(1R,5S,6S)-2-[(3S,5S)-5-(dimethylaminocarbonyl)pyrrolidin-3-ylthio]-6-[(R)-1-hydroxyethyl]-1-methylcarbapen-2-em-3-carboxylic acid', '(4R,5S,6S)-3-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid', '(4R,5S,6S)-3-((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(4R,5S,6S)-3-[[(3S,5S)-5-(dimethylaminocarbonyl)-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(4R,6S)-3-((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'Meropenem trihydrochloride', 'MFCD00864966', 'Meropenem (trihydrate)', 'Meropenem trihydrate', 'FV9J3JU8B1', '(4R,5S,6S)-3-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate', '(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid--water (1:3)', '(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate', 'Meropenem [USAN:USP:INN:BAN]', 'Meropenem (USP)', '(4R,5S,6S)-3-(((3S,5S)-5-(Dimethylcarbamoyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, trihydrate', '(4R,5S,6S)-3-[[(3S,5S)-5-(Dimethylcarbamoyl)-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, trihydrate', 'Merrem (TN)', 'MEROPENEM [USAN]', 'MEROPENEM [VANDF]', 'MEROPENEM [MART.]', 'MEROPENEM [USP-RS]', 'Meropenem hydrate (JP17)', 'Meropenem trihydrate, 97%', 'MEROPENEM [ORANGE BOOK]', 'MEROPENEM HYDRATE [JAN]', 'CHEMBL4175954', 'MEROPENEM [USP IMPURITY]', 'MEROPENEM [USP MONOGRAPH]', 'MEROPENEM TRIHYDRATE [MI]', 'EX-A4944', 'HY-13678A', 's4846', 'MEROPENEM TRIHYDRATE [WHO-DD]', 'CCG-269096', 'CS-1866', 'DS-3239', 'MEROPENEM TRIHYDRATE [EP MONOGRAPH]', 'D02222', 'EN300-7383621', 'Q47495774', 'Meropenem trihydrate, VETRANAL(TM), analytical standard', 'Z3243814856', 'Meropenem, United States Pharmacopeia (USP) Reference Standard', 'Meropenem trihydrate, European Pharmacopoeia (EP) Reference Standard', 'Meropenem, Pharmaceutical Secondary Standard; Certified Reference Material', '(4R,5S,6S)-3-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.]hept-2-ene-2-carboxylicacidtrihydrate', '(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate', '(4R,5S,6S)-3-[[(3S,5S)-5-(Dimethylcarbamoyl)pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate', '(4r,5s,6s)-3-[[(3s,5s)-5-[(dimethylamino) carbonyl]pyrrolidin-3-yl]sulfanyl]-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate', '1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 3-((5-((DIMETHYLAMINO)CARBONYL)-3-PYRROLIDINYL)THIO)-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-, TRIHYDRATE, (4R-(3(3S*,5S*),4.ALPHA.,5.BETA.,6.BETA.(R*)))-', 'meropenem', 'Meropenem (trihydrate)', '119478-56-7']	383.151492	-0.3079999999999994	missing	mcebio	pluskal_mce_1D2_N2_id
HLORMQRMDNZHJH-PXIJUOARSA-N	HLORMQRMDNZHJH	COc1ccc(C23Oc4c(c(OC)cc(OC)c4)C2(O)C(O)C(C(=O)O)C3c2ccccc2)cc1	COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1	Rocagloic Acid	['Rocagloic Acid', '190385-15-0', '(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid', 'SCHEMBL750035', 'CHEMBL518601', 'HY-19355', 'MS-28886', 'CS-0015423', 'F82075', 'Rocagloicacid', 'Rocagloic Acid', 'Rocagloic acid', '190385-15-0']	478.162768	1.0332299999999996	both	mcebio	pluskal_mce_1D2_N2_id
FFGPTBGBLSHEPO-UHFFFAOYSA-N	FFGPTBGBLSHEPO	NC(=O)N1c2ccccc2C=Cc2ccccc21	NC(=O)N1c2ccccc2C=Cc2ccccc21	carbamazepine	['carbamazepine', '298-46-4', 'Tegretol', 'Carbamazepen', 'Biston', 'Finlepsin', 'Equetro', 'Tegretal', '5H-Dibenzo[b,f]azepine-5-carboxamide', 'Carbazepine', 'Timonil', '5H-Dibenz[b,f]azepine-5-carboxamide', 'Carbamezepine', 'Karbamazepin', 'Carbatrol', 'Neurotol', 'Stazepine', 'Telesmin', 'Epitol', 'Lexin', 'Tegretol-Xr', 'Carbamazepinum', 'Carbamazepin', 'Teril', 'Geigy 32883', 'Carbamazepina', 'Amizepin', 'Bipotrol', 'Carnexiv', 'Sirtal', 'benzo[b][1]benzazepine-11-carboxamide', '5H-Dibenz(b,f)azepine-5-carboxamide', '5-Carbamyl-5H-dibenzo(b,f)azepine', '5-Carbamoyl-5H-dibenzo(b,f)azepine', 'Calepsin', '5-Carbamoyl-5H-dibenz(b,f)azepine', 'Karbelex', 'Neurotop', 'G-32883', 'NSC 169864', 'Carbamazepine Anhydrous', '5-Carbamoyl-5H-dibenz[b,f]azepine', 'G 32883', 'CHEBI:3387', 'HSDB 3019', 'Carbatrol extended-release', 'Carbamazepinum [INN-Latin]', 'EINECS 206-062-7', 'MFCD00005073', 'Carbamazepina [INN-Spanish]', 'Carbamazepine extended release', '5-Carbamyldibenzo(b,f)azepine', 'NSC-169864', 'BRN 1246090', '5-Carbamoyldibenzo(b,f)azepine', 'DTXSID4022731', 'UNII-33CM23913M', 'NSC169864', 'CHEMBL108', '33CM23913M', 'MLS000069652', 'DTXCID902731', 'CBZ', 'NCGC00015234-11', 'Carbamazepine [USAN:USP:INN:BAN:JAN]', 'CAS-298-46-4', 'SMR000058201', 'Stazepin', 'Carbamazepinum (INN-Latin)', 'Carbamazepina (INN-Spanish)', 'CARBAMAZEPINE (MART.)', 'CARBAMAZEPINE [MART.]', 'CARBAMAZEPINE (USP-RS)', 'CARBAMAZEPINE [USP-RS]', '5H-dibenzo[b,f]azepine-5-carboxamide;Oxcarbazepine IMpurity A', 'Carbelan', 'CARBAMAZEPINE (EP MONOGRAPH)', 'CARBAMAZEPINE (USP IMPURITY)', 'CARBAMAZEPINE [EP MONOGRAPH]', 'CARBAMAZEPINE [USP IMPURITY]', 'CARBAMAZEPINE (USP MONOGRAPH)', 'CARBAMAZEPINE [USP MONOGRAPH]', 'Tegretol Cr', '5H-dibenzo(b,f)azepine-5-carboxamide', 'Carbamazepine (USAN:USP:INN:BAN:JAN)', 'SMR001227191', 'OXCARBAZEPINE IMPURITY A (EP IMPURITY)', 'OXCARBAZEPINE IMPURITY A [EP IMPURITY]', 'SR-01000000229', 'Carbmazepine', 'Trimonil', 'CarbamazepineER', 'Neurotop retard', 'TegretolXR', 'Carbamazepine ER', 'dibenzo[b,f]azepine-5-carboxamide', 'Tegretol (TN)', 'N6W', 'Prestwick_104', 'Equetro (TN)', 'Carbamazepine, powder', 'Opera_ID_72', 'Spectrum_000096', 'Prestwick0_000052', 'Prestwick1_000052', 'Prestwick2_000052', 'Prestwick3_000052', 'Spectrum2_000125', 'Spectrum3_000325', 'Spectrum4_000262', 'Spectrum5_000936', 'Carbamazepine (Carbatrol)', 'Lopac-C-4024', 'ChemDiv1_018966', 'CARBAMAZEPINE [MI]', 'CBChromo1_000350', 'Epitope ID:174842', 'Iminostilbene-N-carboxamide', 'CARBAMAZEPINE [INN]', 'CARBAMAZEPINE [JAN]', 'CARBAMAZEPINE [HSDB]', 'CARBAMAZEPINE [USAN]', 'Lopac0_000292', 'Oprea1_790775', 'SCHEMBL21639', 'BSPBio_000203', 'BSPBio_001929', 'CARBAMAZEPINE [VANDF]', 'KBioGR_000724', 'KBioSS_000516', 'MLS001055475', 'MLS001074172', 'MLS002548877', 'BIDD:GT0479', 'DivK1c_000388', 'DivK1c_003750', 'SPECTRUM1500159', 'SPBio_000170', 'SPBio_002124', 'CARBAMAZEPINE [WHO-DD]', 'CARBAMAZEPINE [WHO-IP]', 'BPBio1_000225', 'GTPL5339', 'SCHEMBL19838283', 'HMS501D10', 'HMS640O02', 'KBio1_000388', 'KBio2_000516', 'KBio2_003084', 'KBio2_005652', 'KBio3_001149', 'WLN: T C676 BNJ BVZ', 'Carbamazepine (JP17/USP/INN)', 'CBZ;NSC 169864', 'N03AF01', 'SPD-417', 'Carbamazepine, analytical standard', 'NINDS_000388', 'Carbamazepine, 1mg/ml in Methanol', 'HMS1568K05', 'HMS1920I17', 'HMS2090M07', 'HMS2091O19', 'HMS2095K05', 'HMS2233G16', 'HMS3039K09', 'HMS3259B21', 'HMS3260L06', 'HMS3372J13', 'HMS3657G03', 'HMS3712K05', 'HMS3747E03', 'Pharmakon1600-01500159', 'CARBAMAZEPINE [ORANGE BOOK]', 'BCP21380', 'HY-B0246', '5-Carbomoyl-5H-dibenzo(b,f)azepine', 'Tox21_110104', 'Tox21_202273', 'Tox21_300195', 'Tox21_500292', 'AC2074', 'BDBM50003659', 'CCG-38931', 'NSC755920', 's1693', '11-benzo[b][1]benzazepinecarboxamide', '5H-Dibenz[b,f]azepine-5-carboxamine', '5H-Dibenzo(b,f)azepin-5-carboxamide', 'Carbamazepine 1.0 mg/ml in Methanol', 'CARBAMAZEPINUM [WHO-IP LATIN]', 'AKOS003235644', 'AKOS025397243', 'Tox21_110104_1', 'AC-9538', 'DB00564', 'KS-5146', 'LP00292', 'NC00679', 'NSC-755920', 'SDCCGSBI-0050280.P005', '2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carboxamide', 'CDS1_002710', 'IDI1_000388', '5H-Dibenzo[b,f]azepine-5-carboxamide #', 'NCGC00015234-01', 'NCGC00015234-02', 'NCGC00015234-03', 'NCGC00015234-04', 'NCGC00015234-05', 'NCGC00015234-06', 'NCGC00015234-07', 'NCGC00015234-08', 'NCGC00015234-09', 'NCGC00015234-10', 'NCGC00015234-12', 'NCGC00015234-13', 'NCGC00015234-14', 'NCGC00015234-15', 'NCGC00015234-16', 'NCGC00015234-18', 'NCGC00015234-19', 'NCGC00015234-33', 'NCGC00023877-03', 'NCGC00023877-04', 'NCGC00023877-05', 'NCGC00023877-06', 'NCGC00023877-07', 'NCGC00023877-08', 'NCGC00253982-01', 'NCGC00259822-01', 'NCGC00260977-01', 'BC166161', 'SY002823', '(z)-5h-dibenzo[b,f]azepine-5-carboxamide', 'SBI-0050280.P004', 'Dibenzo[b,f]azepine-5-carboxylic acid amide', 'EU-0100292', 'NS00000207', 'SW220141-1', 'EN300-21678', 'BIM-0050280.0001', 'C 4024', 'C06868', 'Carbamazepine, meets USP testing specifications', 'D00252', '5H-Dibenz(b,f)azepine-5-carboxamide maleic acid', '5H-Dibenz(b,f)azepine-5-carboxamide oxalic acid', 'AB00051931-17', 'AB00051931-18', 'AB00051931_19', 'AB00051931_20', 'A820074', 'Q410412', 'carbamazepine host structure with maleic acid removed', 'carbamazepine host structure with oxalic acid removed', 'Q-200792', 'SR-01000000229-2', 'SR-01000000229-4', 'SR-01000000229-7', '5H-Dibenz(b,f)azepine-5-carboxamide DL-tartaric acid', 'BRD-K71799949-001-06-7', 'F0348-2551', 'Z104508594', 'carbamazepine host structure with DL-tartaric acid removed', 'Dibenzo[b,f]azepine-5-carboxylic acid amide(Carbamazepine)', 'carbamazepine host structure with 4-hydroxybenzoic acid removed', 'Carbamazepine, British Pharmacopoeia (BP) Reference Standard', 'Carbamazepine, European Pharmacopoeia (EP) Reference Standard', 'Carbamazepine, United States Pharmacopeia (USP) Reference Standard', '2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide', 'Carbamazepine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Carbamazepine-[d2]', 'Carbamazepine-[13C,15N]', 'ACT02606', 'STK177357', 'STL453548', '5H-Dibenz[ b, f]azepine-5-carboxamide', '5H-dibenzo[b,f]azepine-5-carboximidic acid', 'DB-047659', 'FT-0602927', 'FT-0696814', 'CBZ; NSC 169864', 'carbamazepine', 'Carbamazepine', '298-46-4']	236.094963	2.516560000000001	positive	mcebio	pluskal_mce_1D2_N2_id
CKTSBUTUHBMZGZ-SHYZEUOFSA-N	CKTSBUTUHBMZGZ	Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1	2'-deoxycytidine	"[""2'-deoxycytidine"", 'deoxycytidine', '951-77-9', ""CYTIDINE, 2'-DEOXY-"", 'Deoxyribose cytidine', 'Cytosine deoxyriboside', 'dCYD', '4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '207121-53-7', 'Desoxycytidin [German]', 'Cytosine, deoxyribonucleoside', 'Doxecitine', 'd-cytidine', ""1beta-2'-Deoxyribofuranosylcytosine, d-"", '1-(2-Deoxy-beta-D-ribofuranosyl)cytosine', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'DC', 'CHEBI:15698', '0W860991D6', 'MFCD00006547', 'Desoxycytidine', '56905-41-0', 'Deoxycytidine;Cytosine deoxyriboside;Deoxyribose cytidine', 'Desoxycytidin', '4-Amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-2(1H)-pyrimidinone', '2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', ""2'-deoxy-cytidine"", 'EINECS 213-454-1', 'BRN 0087567', 'deoxy-Cytidine', '2-Deoxycytidine', ""2' Deoxycytidine"", '2-deoxy-Cytidine', 'UNII-0W860991D6', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one', ""Cytidine, 2'-deoxy-, labeled with tritium"", 'DOXECITINE [INN]', 'DOXECITINE [USAN]', 'DEOXYCYTIDINE [INCI]', 'SCHEMBL23178', '4-25-00-03662 (Beilstein Handbook Reference)', ""2'-dC"", 'CHEMBL66115', 'DTXSID70883620', 'CKTSBUTUHBMZGZ-SHYZEUOFSA-N', '4-amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'HY-D0184', 'BDBM50367094', 'HG1097', ""2'-Deoxycytidine, >=99% (HPLC)"", 'AKOS015896791', 'AC-8210', 'AM83951', 'DB02594', '1-(2-Deoxy-b-D-ribofuranosyl)cytosine', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'NCGC00142493-01', 'AS-14313', 'BP-58643', '1-(2-deoxy-.beta.-d-ribofuranosyl)cytosine', 'CS-0010105', 'D3583', ""MT-1621 COMPONENT 2'-DEOXYCYTIDINE"", 'NS00120718', '1-(2-Deoxy-beta-delta-ribofuranosyl)cytosine', 'C00881', 'EN300-6477283', 'A845205', 'Q422504', '1-(2-deoxy-beta-D-erythro-pentofuranosyl)-Cytosine', 'J-700038', 'BRD-K91822704-001-01-9', '1-(2-deoxy-beta-delta-erythro-pentofuranosyl)-Cytosine', 'Z3072884208', '4-Amino-1-(2-deoxy-b-D-erythro-pentofuranosyl)-2(1H)-pyrimidinone', '4-amino-1-(2-deoxy-.beta.-d-erythro-pentofuranosyl)-2(1h)-pyrimidinone', '4-Amino-1-(2-deoxy-beta-delta-erythro-pentofuranosyl)-2(1H)-pyrimidinone', ""2'-Deoxycytidine monohydrate"", 'DCZ', 'Deoxycytidine; Cytosine deoxyriboside; Deoxyribose cytidine', ""2'-deoxycytidine"", ""2'-Deoxycytidine"", '951-77-9']"	227.090606	-1.0145200000000003	both	mcebio	pluskal_mce_1D2_N2_id
DCBSHORRWZKAKO-UHFFFAOYSA-N	DCBSHORRWZKAKO	CCCCCCCCCCCCCC(=O)OCC(O)CO	CCCCCCCCCCCCCC(=O)OCC(O)CO	Monomyristin	['Monomyristin', '589-68-4', '2,3-Dihydroxypropyl tetradecanoate', '1-Monomyristin', '1-Myristoyl-rac-glycerol', 'Glycerol 1-myristate', 'Glyceryl monomyristate', '27214-38-6', 'Myristin, 1-mono-', 'Glyceryl myristate', '.alpha.-Monomyristin', 'Glycerol monomyristate', 'Myristic acid 1-monoglyceride', 'rac-1-Myristoylglycerol', 'Tetradecanoic acid, 2,3-dihydroxypropyl ester', 'DL-alpha-Myristin', '(+/-)-2,3-Dihydroxypropyl tetradecanoate', '1-monomyristoylglycerol', 'rac-Glycerol 1-myristate', 'Tetradecanoic acid, monoester with 1,2,3-propanetriol', 'SMJ2192F1R', 'DTXSID0042454', 'CHEBI:75567', 'alpha-Monomyristin', 'NSC-404225', '2,3-Dihydroxypropyl myristate', 'Glycerol, monomyristate', '1-MONOMYRISTOYL-rac-GLYCEROL', 'UNII-SMJ2192F1R', '1-Moristristin', '1-Monotetradecanoyl-rac-glycerol', 'Tetradecanoic acid, monoglyceride', 'MG 14:0', 'DL--Myristin', '1-Myristoylglycerol', 'EINECS 248-329-0', '1-myristoyl glycerol', 'UNII-6992Y81827', '1-tetradecanoylglycerol', 'rac-tetradecanoylglycerol', '1-Monomyristoyl Glycerol', 'AI3-03491', '1-O-Tetradecanoylglycerol', '2,3-dihydroxypropyl ester', 'rac-1-monomyristoylglycerol', 'Glycerol alpha-Monomyristate', 'GLYCERYL 1-MYRISTATE', 'SCHEMBL62800', '4-Bromo-2-fluoromandelicacid', 'CHEMBL463092', 'Glycerol .alpha.-tetradecanoate', 'DTXCID1022005', 'RAC-GLYCEROL-1-MYRISTATE', 'CHEBI:75562', 'HY-N2512', 'MAG 14:0', 'rac-Glycerol 1-myristate, >=99%', 'GLYCEROL 1-MONOTETRADECANOATE', 'Tox21_301507', '1,2,3-Propanetriol 1-teradecanoate', 'MFCD00046760', 'NSC404225', 's5829', 'GLYCEROL .ALPHA.-MONOMYRISTATE', 'AKOS015951205', 'rac-2,3-dihydroxypropyl tetradecanoate', 'NSC 404225', 'NCGC00255819-01', 'NCGC00414904-01', 'AC-34680', 'AS-61762', 'CAS-589-68-4', 'Tetradecanoic acid,3-dihydroxypropyl ester', 'MYRISTIC ACID .ALPHA.-MONOGLYCERIDE', 'CS-0022783', 'M1073', 'NS00013705', 'TETRADECANOIC ACID .ALPHA.-MONOGLYCERIDE', 'A869310', 'W-110695', 'Q60998700', '6992Y81827', '75685-84-6', 'FT-0730633', 'Monomyristin', '1-Monomyristin', '589-68-4']	302.24571	3.583900000000002	positive	mcebio	pluskal_mce_1D2_N2_id
QZZUEBNBZAPZLX-QFIPXVFZSA-N	QZZUEBNBZAPZLX	CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1	CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1	Indacaterol	['Indacaterol', '312753-06-3', 'Onbrez', 'QAB-149', 'QAB149', 'Arcapta', 'QAB 149', 'Indacterol', 'UNII-8OR09251MQ', 'Indacaterol [USAN:INN:BAN]', '8OR09251MQ', '5-(2-(5,6-Diethylindan-2-ylamino)-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one', '5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one', 'CHEMBL1095777', 'CHEBI:68575', '753498-25-8', '312753-06-3 (free base)', '(R)-5-(2-(5,6-diethyl-2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one', '(R)-5-[2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one', '5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one', '5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one', 'Indacaterol [INN]', 'Indacaterol (USAN/INN)', '5-{(1R)-2-((5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one', 'INDACATEROL [MI]', 'INDACATEROL [USAN]', 'INDACATEROL [VANDF]', 'INDACATEROL [MART.]', 'SCHEMBL48098', 'INDACATEROL [WHO-DD]', 'GTPL7455', 'DTXSID90185198', 'QZZUEBNBZAPZLX-QFIPXVFZSA-N', 'HMS3886I14', 'BCP03766', 'EX-A6067', 'BDBM50318159', 'MFCD18782702', 's5654', 'AKOS024463516', 'BCP9000787', 'CCG-268560', 'CS-0744', 'DB05039', 'NCGC00386216-07', '5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-2(1H)-quinolinone Maleic Acid', 'AC-27668', 'AS-56318', 'HY-14299', 'BCP0726000140', 'NS00005616', 'D09318', 'AB01565805_02', 'A855441', 'A900064', 'EN300-20321622', 'Q425654', 'J-521526', '(R)-5-[2-(5,6-diethyl-indan-2-ylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one', '5-[(r)-2-(5,6-diethyl-indan-2-ylamino)-1-hydroxy-ethyl]-8-hydroxy-1h-quinolin-2-one', '8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-ylamino)-ethyl]-1H-quinolin-2-one', '5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one; QAB 149', 'Benzyl hydrogen (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate', 'QABI49', 'Indacaterol (maleate)', 'Indacaterol maleate', 'Arcapta Neohaler', 'Indacterol maleate', 'Indacaterol maleate [USAN]', 'QAB149-AFA', 'QAB-149-AFA', 'Indacaterol (as maleate)', '2JEC1ITX7R', 'CHEBI:68573', '753498-25-8 (malate)', '(R)-5-(2-((5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one maleate', 'QAB-149 maleate', 'UNII-2JEC1ITX7R', 'QAB 149AFA', 'Oslif Breezhaler', 'Onbrez Breezhaler', 'Hirobriz Breezhaler', '(R)-5-[2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one Maleate', 'Arcapta neohaler (TN)', 'Onbrez Inhalation Capsules', 'Indacaterol Maleic Acid Salt', 'SCHEMBL523627', 'CHEMBL1789842', 'INDACATEROL MALEATE [MI]', 'Indacaterol maleate (JAN/USAN)', 'INDACATEROL MALEATE [JAN]', 'HMS3885O07', 'INDACATEROL MALEATE [MART.]', 'HY-14299A', 'INDACATEROL MALEATE [WHO-DD]', 'MFCD20526769', 'INDACATEROL MALEATE [EMA EPAR]', 'CCG-269764', 'INDACATEROL MALEATE [ORANGE BOOK]', 'AC-30121', 'AS-10152', 'ULTIBRO COMPONENT INDACATEROL MALEATE', 'I0927', 'QVA149 COMPONENT INDACATEROL MALEATE', 'S3083', 'QVA-149 COMPONENT INDACATEROL MALEATE', 'D09319', 'INDACATEROL MALEATE COMPONENT OF UTIBRON', 'Q27137018', '(6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H- pyrido(3,2-b)-1,4-oxazin-4-yl)methyl dihydrogen phosphate', '(Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one', '2(1H)-QUINOLINONE, 5-((1R)-2-((5,6-DIETHYL-2,3-DIHYDRO-1H-INDEN-2-YL)AMINO)-1-HYDROXYETHYL )-8-HYDROXY-, (2Z)-2-BUTENEDIOATE (1:1)', '2(1H)-Quinolinone, 5-((1R)-2-((5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)-8-hydroxy-, (2Z)-2-butenedioate (1:1)', '435273-74-8', '5,6-diethyl-N-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]indan-2-aminium (2Z)-3-carboxyacrylate', '5-((1R)-2-((5,6-DIETHYL-2,3-DIHYDRO-1H-INDEN-2-YL)AMINO)-1-HYDROXYETHYL)-8- HYDROXYQUINOLIN-2(1H)-ONE HYDROGEN (2Z)-2-BUTENEDIOATE (SALT)', '5-[(R)-2-(5,6-diethyl-indan-2-ylamino)-1-hydroxy-ethyl]-8-hydroxy-1H-quinolin-2-one maleate', '5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one (2Z)-but-2-enedioate', 'Indacaterol', 'Indacaterol (maleate)', '753498-25-8']	392.209993	2.884410000000001	both	mcebio	pluskal_mce_1D2_N2_id
HWHLPVGTWGOCJO-UHFFFAOYSA-N	HWHLPVGTWGOCJO	OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1	OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1	trihexyphenidyl	['trihexyphenidyl', 'Benzhexol', '144-11-6', 'Triphenidyl', 'Parkinane retard', 'Trihexyphenidyle', 'Benzhexolum', 'Sedrena (free base)', 'Trihexylphenedyl', 'Trihexyphenidylum', 'Apo-Trihex', 'Trihexifenidilo', 'Trihexifenidilo [INN-Spanish]', 'Trihexyphenidyle [INN-French]', 'Trihexyphenidylum [INN-Latin]', '1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol', 'HSDB 3196', '1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol', 'UNII-6RC5V8B7PO', '1-Piperidinepropanol, alpha-cyclohexyl-alpha-phenyl-', 'EINECS 205-614-4', '6RC5V8B7PO', 'NSC 12268', 'NSC-12268', 'Benzhexol free base', 'BRN 0088959', 'Trihexyphenidyl (INN)', '1-Piperidinepropanol, .alpha.-cyclohexyl-.alpha.-phenyl-', 'CHEBI:9720', '144-11-6 (free base)', 'DTXSID4023705', '5-20-02-00231 (Beilstein Handbook Reference)', '1-cyclohexyl-1-phenyl-3-(1-piperidyl)propan-1-ol', 'Trihexylphenidyl', 'Trihexylphenizyl', 'Trihexylphenidyle', 'TRIHEXYPHENIDYL [INN]', 'Trihexifenidilo (INN-Spanish)', 'Trihexyphenidyle (INN-French)', 'Trihexyphenidylum (INN-Latin)', 'Trihexyphenidyl [INN:BAN]', '1-Piperidinepropanol, alpha-cyclohexyl-alpha-phenyl-,', 'Apo-trihex (TN)', '(+/-)-Triphenidyl; Benzhexol; NSC 12268', 'Spectrum_000632', 'Prestwick0_000701', 'Prestwick1_000701', 'Prestwick2_000701', 'Prestwick3_000701', 'Spectrum2_000829', 'Spectrum3_001375', 'Spectrum4_000369', 'Spectrum5_001465', 'CHEMBL1490', 'Lopac0_001125', 'Oprea1_853391', 'SCHEMBL34645', 'BSPBio_000881', 'BSPBio_002930', 'KBioGR_000837', 'KBioSS_001112', 'DivK1c_000372', 'TRIHEXYPHENIDYL [HSDB]', 'SPBio_000757', 'SPBio_002802', 'TRIHEXYPHENIDYL [VANDF]', 'BPBio1_000971', 'DTXCID703705', 'GTPL7315', 'TRIHEXYPHENIDYL [WHO-DD]', 'BDBM81462', 'KBio1_000372', 'KBio2_001112', 'KBio2_003680', 'KBio2_006248', 'KBio3_002150', 'N04AA01', 'HWHLPVGTWGOCJO-UHFFFAOYSA-N', 'NINDS_000372', 'NSC_5572', 'NSC12268', 'AKOS015914081', 'CCG-205200', 'DB00376', 'SDCCGSBI-0051093.P004', 'IDI1_000372', 'MRF-0000523', 'NCGC00016003-03', 'NCGC00016003-04', 'NCGC00016003-06', 'NCGC00016003-07', 'NCGC00016003-15', 'NCGC00089797-02', '()-Triphenidyl; Benzhexol; NSC 12268', 'LS-14821', 'SBI-0051093.P003', 'CAS_58947-95-8', 'AB00053559', 'NS00006523', 'C07171', 'D08638', 'EN300-708793', 'AB00053559_13', 'alpha-Cyclohexyl-alpha-phenyl-1-piperidinepropanol', 'L000821', 'Q2991856', 'BRD-A48180038-003-05-2', 'BRD-A48180038-003-15-1', '.alpha.-Cyclohexyl-.alpha.-phenyl-1-piperidinepropanol', '1-Cyclohexyl-1-phenyl-3-(1-piperidinyl)-1-propanol #', '(R)-1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol', '(?)-Benzhexol', 'STL300356', '52-49-3', 'Trihexyphenidyl (hydrochloride)', 'Trihexyphenidyl hydrochloride', 'Benzhexol hydrochloride', 'Artane', 'Trihexyphenidyl HCl', 'Cyclodol', 'Parcopane', 'Romparkin', 'Tremin', 'Benzhexol HCL', '58947-95-8', 'Artane hydrochloride', 'Triesifenidile', 'Cyclodolum', 'Triphedinon', 'Aparkane', 'Sedrina', 'Benzhexol, HCl', 'DL-TRIHEXYPHENIDYL HYDROCHLORIDE', '1-Cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride', 'NSC-757357', 'MLS000069670', 'DTXSID8045802', 'Pacitane', 'Trihexyphenidyl-D,L Hydrochloride', 'alpha-Cyclohexyl-alpha-phenyl-1-piperidinepropanol hydrochloride', 'AO61G82577', '52-49-3 (HCl)', 'NCGC00094393-02', 'Triexifenidila', 'Paralest', 'Pargitan', 'Parkopan', 'Peragit', 'Pipanol', 'SMR000058515', 'Tsiklodol', '1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol hydrochloride', '1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride', 'Benzhexol chloride', 'DTXCID6025802', '(+-)-alpha-Cyclohexyl-alpha-phenyl-1-piperidinepropanol hydrochloride', '1-Piperidinepropanol, alpha-cyclohexyl-alpha-phenyl-, hydrochloride, (+-)-', 'CAS-52-49-3', 'DL-TRIHEXYPHENIDYLHYDROCHLORIDE', 'WIN 511', 'SR-01000000226', 'Trihexyphenidyl hydrochloride [JAN]', 'EINECS 200-142-5', 'UNII-AO61G82577', 'D,L-Trihexyphenidyl, Hydrochloride', 'Prestwick_133', 'Artane (TN)', 'Trihexyphenidyl hydrochloride [USP:JAN]', '1-Phenyl-1-cyclohexyl-3-piperidyl-1-propanol hydrochloride', '3-(1-Piperidyl)-1-cyclohexyl-1-phenyl-1-propanol hydrochloride', '1-Piperidinepropanol, alpha-cyclohexyl-alpha-phenyl-, hydrochloride', 'Opera_ID_1788', 'CHEMBL1092', 'CYCLODOLUM [WHO-IP]', 'SCHEMBL42410', 'MLS001148658', 'MLS002548898', '(+-)-Benzhexol hydrochloride', 'SPECTRUM1500592', 'Trihexyphenidyli hydrochloridum', 'REGID_for_CID_66007', 'CHEBI:9721', 'NIOSH/TN2628000', 'HMS1570M03', 'HMS1921G17', 'Pharmakon1600-01500592', 'BCP22935', 'HY-B1277', 'Tox21_111274', 'Tox21_501125', 'CCG-40279', 'MFCD00058212', 'NSC757357', 's4542', 'AKOS005267201', 'Tox21_111274_1', 'AC-4520', 'BCP9000392', 'CS-4734', 'DL-Trihexyphenidyl hydrochloride, solid', 'HS-0073', 'LP01125', 'NC00486', 'NSC 757357', 'BENZHEXOL HYDROCHLORIDE [WHO-IP]', 'NCGC00016003-10', 'NCGC00094393-01', 'NCGC00094393-03', 'NCGC00094393-04', 'NCGC00094393-05', 'NCGC00261810-01', 'Trihexyphenidyl hydrochloride (JP17/USP)', 'TRIHEXYPHENIDYL HYDROCHLORIDE [MI]', 'BCP0726000149', 'Benzhexol HCl;Trihexyphenidyl hydrochloride', 'EU-0101125', 'FT-0624385', 'FT-0652998', 'T3303', 'TN26280000', 'TRIHEXYPHENIDYL HYDROCHLORIDE [MART.]', 'TRIHEXYPHENIDYL HYDROCHLORIDE [VANDF]', 'TRIHEXYPHENIDYL HYDROCHLORIDE [USP-RS]', 'TRIHEXYPHENIDYL HYDROCHLORIDE [WHO-DD]', 'TRIHEXYPHENIDYL HYDROCHLORIDE [WHO-IP]', 'D00787', 'D92689', 'EN300-123041', 'T 1516', 'TRIHEXYPHENIDYL HYDROCHLORIDE [ORANGE BOOK]', 'Q-200685', 'SR-01000000226-2', 'SR-01000000226-7', 'TRIHEXYPHENIDYL HYDROCHLORIDE [EP MONOGRAPH]', 'TRIHEXYPHENIDYL HYDROCHLORIDE [USP MONOGRAPH]', 'Q27274030', 'TRIHEXYPHENIDYLI HYDROCHLORIDUM [WHO-IP LATIN]', 'Z1546616204', '1-Cyclohexyl-1-phenyl-3-(1-piperidyl)-1-propanol Hydrochloride', 'Trihexyphenidyl Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Trihexyphenidyl hydrochloride, British Pharmacopoeia (BP) Reference Standard', '(+/-)-.ALPHA.-CYCLOHEXYL-.ALPHA.-PHENYL-1-PIPERIDINEPROPANOL HYDROCHLORIDE', '1-PIPERIDINEPROPANOL, .ALPHA.-CYCLOHEXYL-.ALPHA.-PHENYL-, HYDROCHLORIDE, (+/-)-', 'Trihexyphenidyl hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Trihexyphenidyl hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'trihexyphenidyl', 'Trihexyphenidyl (hydrochloride)', '52-49-3']	301.240565	4.275790000000004	positive	mcebio	pluskal_mce_1D2_N2_id
XUFQPHANEAPEMJ-UHFFFAOYSA-N	XUFQPHANEAPEMJ	NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1	NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1	famotidine	"['famotidine', '76824-35-6', 'PEPCID', 'Famotidinum', 'Famotidina', 'Gastridin', 'Brolin', 'Gastro', 'Apogastine', 'Gastrodomina', 'Gastrosidin', 'Antodine', 'Bestidine', 'Blocacid', 'Confobos', 'Cuantin', 'Famocid', 'Famodar', 'Famodin', 'Famodine', 'Famogard', 'Famonit', 'Famopsin', 'Famotal', 'Famotep', 'Famotin', 'Famovane', 'Famowal', 'Gastridan', 'Gastrion', 'Gastrofam', 'Huberdina', 'Ingastri', 'Invigan', 'Mensoma', 'Midefam', 'Neocidine', 'Nevofam', 'Notidin', 'Nulceran', 'Nulcerin', 'Panalba', 'Pepcidin', 'Pepfamin', 'Peptidin', 'Purifam', 'Quamatel', 'Quamtel', 'Renapepsa', 'Restadin', 'Rogasti', 'Rubacina', 'Tipodex', 'Ulcatif', 'Ulceprax', 'Ulcofam', 'Ulfagel', 'Ulfamid', 'Ulfinol', 'Ulgarine', 'Vagostal', 'Cronol', 'Peptan', 'Topcid', 'Cepal', 'Famos', 'Hacip', 'Logos', 'Mosul', 'Tamin', 'Ulfam', 'Apo-Famotidine', 'Novo-Famotidine', 'Mylanta AR', 'MK-208', ""3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide"", 'N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide', '(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide', '3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide', '3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)-N(sup 2)-sulfamoylpropionamidine', 'MFCD00079297', '3-((2-(DIAMINOMETHYLENEAMINO)THIAZOL-4-YL)METHYLTHIO)-N-SULFAMOYLPROPANIMIDAMIDE', 'Famotidine,(S)', 'Propanimidamide, 3-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)-', 'Pepcidin   Pepcidine', 'Spectrum_001242', 'Prestwick0_000104', 'Prestwick1_000104', 'Spectrum2_001036', 'Spectrum3_001427', 'Spectrum4_000408', 'KBioGR_000676', 'KBioSS_001722', 'DivK1c_000545', 'SPBio_001251', 'SPBio_002027', 'GTPL7074', 'KBio1_000545', 'KBio2_001722', 'KBio2_004290', 'KBio2_006858', 'KBio3_002354', 'NINDS_000545', 'HMS3372J17', 'HMS3393A07', 'HMS3604N21', 'HMS3655J17', 'BCP22999', ""N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide"", 'AKOS026750161', 'AB03031', 'DB00927', 'LP00497', 'NCGC00018276-03', 'Famotidine 100 microg/mL in Acetonitrile', 'SY058013', 'NS00004752', 'SW197397-2', 'D83176', 'Q411159', 'N-sulfamoyl-3-[(2-guanidinothiazol-4-yl)methylthio]propionamidine', ""(Z)-3-(((2-((diaminomethylene)amino)thiazol-4-yl)methyl)thio)-N'-sulfamoylpropanimidamide"", '3-[[[2-[(diaminomethylene) amino]-4-thiazolyl]methyl]thio]-n2-sulfamoyl propionamidine', '3-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}-N-sulfamoylpropanimidamide', 'Amfamox', 'Famosan', 'Gastropen', 'Lecedil', 'Gaster', 'Motiax', 'Muclox', 'DTXSID5023039', 'DB-056142', 'Famodil', 'Pepdine', 'Pepdul', 'Pepcidine', 'Famoxal', 'Ganor', 'Pepcidac', 'Fluxid', 'Pepcid AC', 'YM-11170', 'Pepcid RPD', 'Fadul', '3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N-sulfamoylpropanimidamide', 'L 643341', 'MK 208', ""3-(((2-((Diaminomethylene)amino)thiazol-4-yl)methyl)thio)-N'-sulfamoylpropanimidamide"", 'CHEBI:4975', 'YM 11170', 'Famotidine-13C3', 'NSC-757810', 'NCGC00015446-05', 'CAS-76824-35-6', 'DTXCID803039', 'XUFQPHANEAPEMJ-UHFFFAOYSA-', '3-(((2-guanidinothiazol-4-yl)methyl)thio)-N-sulfamoylpropanimidamide', 'Pepcid AC Gelcaps', 'SMR000058961', 'Pepcid (TN)', 'CHEMBL902', '3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)propanimidamide', 'SR-05000001440', '5QZO15J2Z8', '[1-amino-3-[[[2-[(diaminomethylene)amino]-4-thiazolyl]methyl]thio]propylidene]sulfamide', '1185241-48-8', 'FO9', ""Propanimidamide, N'-(aminosulfonyl)-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)-"", 'Prestwick_212', 'Famotidine (Pepcid)', 'Fluxid (TN)', 'HS-0054', 'YM-1170', 'FAMOTIDINE [MI]', '3-(2-Guanidinothiazol-4-ylmethylthio)-N1-sulfamoylpropionamide', 'FAMOTIDINE [INN]', 'FAMOTIDINE [JAN]', 'Prestwick2_000104', 'Prestwick3_000104', 'FAMOTIDINE [HSDB]', 'FAMOTIDINE [USAN]', 'Lopac-F-6889', 'F0530', 'SCHEMBL972', 'SCHEMBL974', 'FAMOTIDINE [VANDF]', 'F 6889', 'FAMOTIDINE [MART.]', 'FAMOTIDINE [USP-RS]', 'FAMOTIDINE [WHO-DD]', ""N'-(Aminosulfonyl)-3-([2-(diaminomethyleneamino)-4-thiazolyl]methylthio)propanamidine"", 'Lopac0_000497', 'BSPBio_000088', 'MLS000028583', 'MLS000758205', 'MLS001423994', 'BIDD:GT0759', 'BPBio1_000098', 'Famotidine (JP17/USP/INN)', 'FAMOTIDINE [ORANGE BOOK]', 'SCHEMBL23804905', 'BDBM22891', 'cid_5702160', 'FAMOTIDINE [EP MONOGRAPH]', 'FAMOTIDINE [USP IMPURITY]', 'FAMOTIDINE [USP MONOGRAPH]', 'HMS1568E10', 'HMS2051A07', 'HMS2089I12', 'HMS2095E10', 'HMS2231I22', 'HMS3261D15', 'HMS3712E10', 'HMS3884J03', 'HY-B0377', 'Tox21_110153', 'Tox21_301827', 'Tox21_500497', 'BDBM50103514', 'PDSP1_000398', 'PDSP2_000396', 's2078', 'STK527689', 'AKOS005460541', 'AKOS015994617', 'Tox21_110153_1', 'CCG-100767', 'CCG-220104', 'CCG-221801', 'NC00017', 'SDCCGSBI-0050481.P004', ""3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpro"", 'Propanimidamide, 3-[[[2-[aminoiminomethyl)amino]-4-thiazoyl]methyl]thio]-N-(aminosulfonyl)', 'NCGC00015446-01', 'NCGC00015446-02', 'NCGC00015446-03', 'NCGC00015446-04', 'NCGC00015446-06', 'NCGC00015446-08', 'NCGC00018276-01', 'NCGC00018276-02', 'NCGC00021202-03', 'NCGC00093899-01', 'NCGC00093899-02', 'NCGC00093899-03', 'NCGC00188952-01', 'NCGC00255348-01', 'NCGC00261182-01', ""(1Z)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide"", ""(1Z)-N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)thio]propanimidamide"", 'AC-11713', 'AC-31723', 'PEPCID COMPLETE COMPONENT FAMOTIDINE', 'SBI-0050481.P003', 'EU-0100497', 'FAMOTIDINE COMPONENT OF PEPCID COMPLETE', 'D00318', 'EN300-119506', 'AB00383032_11', 'A838850', 'A899959', 'L003830', 'L013386', 'SR-01000075883', 'SR-01000075883-1', 'SR-05000001440-1', 'SR-05000001440-2', 'Z1521553705', 'Famotidine, British Pharmacopoeia (BP) Reference Standard', 'Famotidine, European Pharmacopoeia (EP) Reference Standard', 'Famotidine, United States Pharmacopeia (USP) Reference Standard', '3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N-sulfamoyl-propanamidine', 'Famotidine, Pharmaceutical Secondary Standard; Certified Reference Material', '3-((((2-(DIAMINOMETHYLENE)AMINO)-4-THIAZOLYL)METHYL)THIO)-N-SULFAMOYLPROPIONAMIDINE', ""3-(2-(Diaminomethyleneamino)-1,3-thiazol-4-yl)methylthio)-N'- sulfamoylpropionamidine"", '3-[2-(diaminomethyleneamino] thiazol-4-ylmethylthio]-N-sulphamoyl propionamidine', 'Famotidine for system suitability, European Pharmacopoeia (EP) Reference Standard', ""3-[({2-[(Diaminomethylene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide"", ""3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N''-sulfamoylpropanimidamide"", 'famotidine', 'Famotidine', '76824-35-6']"	337.044936	-1.203319999999999	both	mcebio	pluskal_mce_1D2_N2_id
FIVSJYGQAIEMOC-ZGNKEGEESA-N	FIVSJYGQAIEMOC	CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	Rolapitant	['Rolapitant', '552292-08-7', 'Sch 619734', 'Rolapitant free base', 'Varubi', 'UNII-NLE429IZUC', 'NLE429IZUC', 'Varuby', 'SCH-619734', 'Rolapitant [USAN:INN]', '(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one', 'CHEBI:90908', 'DTXSID90203740', '5552292-08-7 (free base)', 'Varubi (TN)', '8-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4,5)decan-2-one', '(5S,8S)-8-(((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4.5)decan-2-one', '(5S,8S)-8-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one', '(5S,8S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-8-phenyl-1,7-diazaspiro[4.5]decan-2-one', '1,7-DIAZASPIRO(4.5)DECAN-2-ONE, 8-(((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)METHYL)-8-PHENYL-, (5S,8S)-', 'Rolapitant [INN]', 'rolapitantum', '(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one', 'brand name: Varubi', 'ROLAPITANT [MI]', 'Rolapitant (USAN/INN)', 'ROLAPITANT [USAN]', 'Rolapitant(sch619734)', 'ROLAPITANT [WHO-DD]', 'SCHEMBL354305', 'GTPL5749', 'CHEMBL3707331', 'A04AD14', 'DTXCID20126231', 'FIVSJYGQAIEMOC-ZGNKEGEESA-N', 'BCP09609', 'EX-A1288', 'MFCD23105917', 's5476', 'AKOS030234023', 'CCG-269691', 'CS-6387', 'DB09291', 'AC-30924', 'HY-14751', 'MS-29288', 'SCH619734 SCH-619734', 'NS00069291', 'D10742', 'EN300-18166845', 'bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one', 'SCH619734', 'Rolapitant', 'Rolapitant', '552292-08-7']	500.189847	5.510660000000005	both	mcebio	pluskal_mce_1D2_N3_id
HJWLJNBZVZDLAQ-UHFFFAOYSA-N	HJWLJNBZVZDLAQ	CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1	CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1	OCLACITINIB	['OCLACITINIB', '1208319-26-9', 'PF-03394197', 'JAKI', 'Oclacitinib [USAN]', 'N-Methyl-1-(trans-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide', '99GS5XTB51', 'MFCD25976611', 'Oclacitinib (USAN)', 'N-Methyl-1-((1r,4r)-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide', 'PF 03394197', 'PF-03394197(Oclacitinib)', 'N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide', 'Oclacitinib [USAN:INN]', 'UNII-99GS5XTB51', 'N-Methyl-1-[trans-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide', 'JAK-I', 'OCLACITINIB [MI]', 'Apoquel (veterinary use)', 'OCLACITINIB [INN]', 'PF03394197', 'SCHEMBL261673', 'SCHEMBL261679', 'Oclacitinib,PF-03394197', 'GTPL9696', 'CHEMBL2103874', 'OCLACITINIB [GREEN BOOK]', 'SCHEMBL19229712', 'SCHEMBL19273287', 'SCHEMBL22406313', 'SCHEMBL22406314', 'BDBM185700', 'DTXSID501016299', 'AMY19409', 'BCP07898', 'EX-A1602', 'PF-03394197, JAKi', 'AKOS026750309', 'AKOS027439963', 'CS-3277', 'US9161939, 1a', 'NCGC00390707-01', 'NCGC00390707-03', 'NCGC00390707-08', 'AC-32992', 'AS-17051', 'HY-13577', 'SY070791', 'NS00134304', 'PF 03394197;PF03394197;Oclacitinib', 'D10141', 'N11414', 'A927519', 'Q27272209', 'Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4- ylamino)-, trans-', 'CYCLOHEXANEMETHANESULFONAMIDE, N-METHYL-4-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-, TRANS-', 'N-METHYL(TRANS-4-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)CYCLOHEXYL)METHANESULFONAMIDE', 'N-Methyl(trans-4-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)cyclohexyl) methanesulfonamide', 'N-methyl-1-[(1r,4r)-4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl]methanesulfonamide', 'J3.500.188C', 'A13082', '1640292-55-2', 'Oclacitinib (maleate)', 'OCLACITINIB MALEATE', '1208319-27-0', 'Apoquel', 'Oclacitinib maleate [USAN]', 'Oclacitinib Maleate(PF-03394197)', 'PF-03394197-11', 'VON733L42A', 'Oclacitinib maleate (USAN)', '(Z)-but-2-enedioic acid;N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide', 'UNII-VON733L42A', 'N-Methyl(trans-4-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)cyclohexyl) methanesulfonamide (2Z)-2-butenedioate', 'N-Methyl[trans-4-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl] methanesulfonamide (2Z)-2-butenedioate', 'Oclacitinib(maleate)', 'PF-03394197 maleate', 'SCHEMBL260868', 'CHEMBL2105739', 'OCLACITINIB MALEATE [MI]', 'SCHEMBL19205843', 'AMY19492', 'EX-A3658', 'HY-13577A', 's8195', 'CCG-269269', 'CS-7611', 'AC-32980', 'BS-44681', 'D10142', 'D84061', 'OCLACITINIB MALEATE (EMA EPAR: VETERINARY)', 'PF 03394197-11', 'Q27291934', 'Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4- ylamino)-, trans-, (2Z)-2-butenedioate (1:?)', 'N-methyl-1-((1r,4r)-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide maleate', 'N-methyl-1-(trans-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide maleate(1:x)', 'OCLACITINIB', 'Oclacitinib (maleate)', '1640292-55-2']	337.157246	0.6930699999999999	positive	mcebio	pluskal_mce_1D2_N3_id
RISXUTCDCPHJFQ-UHFFFAOYSA-N	RISXUTCDCPHJFQ	COc1cc(-c2coc3cc4c(OCO4)c(OC)c3c2=O)cc(OC)c1OC	COc1cc(-c2coc3cc4c(OCO4)c(OC)c3c2=O)cc(OC)c1OC	Irisflorentin	"['Irisflorentin', '41743-73-1', '9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one', 'CHEBI:81410', ""5,3',4',5'-Tetramethoxy-6,7-methylenedioxyisoflavone"", '8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-', '9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo(4,5-g)(1)benzopyran-8-one', '9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one', 'Irisflorentine', 'Irisfloretin', '8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-', 'JHL5KQ3BWA', 'CHEMBL487216', 'DTXSID60194575', 'HY-N0268', 'LMPK12050419', 'MFCD02183467', 's9053', 'AKOS015896764', 'CCG-268476', 'AC-34062', 'AS-56483', 'CS-0008287', 'I1063', 'C17958', 'Q-100469', 'Q27155343', '9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one', 'FT-0688295', 'Irisflorentin', 'Irisflorentin', '41743-73-1']"	386.100168	0.54009	positive	mcebio	pluskal_mce_1D2_N3_id
XCPGHVQEEXUHNC-UHFFFAOYSA-N	XCPGHVQEEXUHNC	COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1	COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1	amsacrine	"['amsacrine', '51264-14-3', 'm-AMSA', 'Amsidine', 'Amsidyl', 'Acridinylanisidide', 'Lamasine', 'Amekrin', 'AMSA', 'Amsacrina', 'mAMSA', 'Acridinyl Anisidide', 'Amsacrinum', 'Amsine', ""4'-(9-Acridinylamino)methanesulfon-m-anisidide"", 'amsidil', ""4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide"", 'SN-11841', 'CI-880', 'NSC-249992', 'N-(4-(Acridin-9-ylamino)-3-methoxyphenyl)methanesulfonamide', ""4'-(9-Acridinylamino)methanesulphon-m-anisidide"", 'N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide', 'NSC249992', 'NSC 156303', 'NSC 249992', 'NSC-156303', ""4'-(9-Acridinylamino)methanesulfon-meta-anisidide"", 'SN 21429', 'm-AMSA;acridinyl anisidide', 'Methanesulfonamide, N-[4-(9-acridinylamino)-3-methoxyphenyl]-', 'CHEMBL43', 'N-(4-(9-Acridinylamino)-3-methoxyphenyl)methanesulfonamide', 'N-[4-(9-Acridinylamino)-3-methoxyphenyl]methanesulfonamide', 'Methanesulfonamide, N-(4-(9-acridinylamino)-3-methoxyphenyl)-', '00DPD30SOY', 'CHEBI:2687', ""Methanesulfonanilide, 4'-(9-acridinylamino)-3'-methoxy-"", 'meta-Amsacrine', ""Methanesulfon-m-anisidide, 4'-(9-acridinylamino)-"", 'NCI-249992', 'SN-21429', 'N-[4-(acridin-9-ylamino)-3-(methyloxy)phenyl]methanesulfonamide', 'Amsacrinum [INN-Latin]', 'Amsacrina [INN-Spanish]', 'C21H19N3O3S', 'm-AMSA hydrochloride; acridinyl anisidide hydrochloride', 'Amecrin', 'MLS002153376', 'N-{4-[(ACRIDIN-9-YL)AMINO]-3-METHOXYPHENYL}METHANESULFONAMIDE', 'nAMSA', 'Amsidyl (TN)', 'CCRIS 1027', 'HSDB 7087', 'Amsacrine (USAN/INN)', 'SMR000875352', 'EINECS 257-094-3', 'CI 880', 'UNII-00DPD30SOY', 'AMSA, M-', 'BRN 0500176', 'Amsacrine [USAN:INN:BAN]', 'ASW', 'AMSACRINE [INN]', 'AMSACRINE [MI]', 'AMSACRINE [HSDB]', 'AMSACRINE [IARC]', 'AMSACRINE [USAN]', 'AMSACRINE [VANDF]', 'Lopac-A-9809', 'AMSACRINE [MART.]', 'NCIMech_000607', 'AMSACRINE [WHO-DD]', 'Neuro_000118', 'SCHEMBL4047', 'Lopac0_000154', '5-22-11-00030 (Beilstein Handbook Reference)', 'MLS006010099', 'cid_148673', 'DTXSID4022604', 'BDBM87351', 'HMS3748E05', 'N-[4-(9-Acridinylamino)-3-methoxy-phenyl]methanesulfonamide', 'BCA26414', 'BCP08958', 'CCG-35555', 'MFCD00242748', 'AKOS015917522', 'CS-1942', 'DB00276', 'SDCCGSBI-0050142.P003', 'NCGC00015113-01', 'NCGC00015113-02', 'NCGC00015113-03', 'NCGC00015113-04', 'NCGC00093644-10', 'NCGC00162077-01', 'AS-11665', 'HY-13551', 'NCI60_001995', 'SMR000857391', 'WLN: T C666 BNJ IMR BO1 DMSW1', 'NS00008525', 'C01553', 'C75400', 'D02321', ""4'-(9-Acridinylamino)methanesulfonyl m-anisidide"", 'EN300-7481264', ""4'-(9-Acridinylamino)-methylsulfonyl-m-anisidine"", 'A918341', 'Q2784004', 'N-[4-(9-acridinylamino)-3-methoxyphenyl]methanesulfonamide;hydrochloride', 'N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide;hydrochloride', 'DB-082052', 'FT-0708980', 'AMSA;m-AMSA;CI-880;SN-11841;acridinyl anisidide', 'm-AMSA; acridinyl anisidide', 'amsacrine', 'Amsacrine', '51264-14-3']"	393.114712	2.05062	both	mcebio	pluskal_mce_1D2_N3_id
LOIYMIARKYCTBW-OWOJBTEDSA-N	LOIYMIARKYCTBW	O=C(O)C=Cc1cnc[nH]1	O=C(O)/C=C/c1cnc[nH]1	urocanic acid	['urocanic acid', '4-imidazoleacrylic acid', '104-98-3', 'trans-Urocanic acid', '3465-72-3', 'urocanate', 'Urocaninic acid', 'imidazoleacrylic acid', '5-Imidazoleacrylic acid', '(2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID', '(E)-3-(1H-imidazol-5-yl)acrylic acid', '3-Imidazol-4-ylacrylic acid', '(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid', '3-(1H-Imidazol-4-yl)-2-propenoic acid', '3-(1H-imidazol-4-yl)acrylic acid', '(E)-3-(4-Imidazolyl)acrylic acid', 'Imidazole-4-acrylic acid', '(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid', '(E)-3-(1H-Imidazol-4-yl)-2-propenoic acid', '2-Propenoic acid, 3-(1H-imidazol-4-yl)-', '3-(4-Imidazolyl)acrylic acid', '4-IMIDAZOLE ACRYLIC ACID DIHYDRATE', '(E)-Urocanic acid', 'G8D26XJJ3B', 'MLS000069482', 'DTXSID5041148', 'CHEBI:30817', '2-Propenoic acid, 3-(1H-imidazol-4-yl)-, (E)-', 'NSC-66357', 'SMR000059098', 'NSC 66357', '(E)-3-(imidazol-4-yl)propenoate', '(Z)-Urocanic acid;cis-UCA', 'UNII-G8D26XJJ3B', '5-Imidazoleacrylate', 'MFCD00005203', 'Imidazole-4-acrylate', '2-Propenoic acid, 3-(1H-imidazol-4-yl)-, (2E)-', '2-Propenoic acid, 3-(1H-imidazol-5-yl)-', 'Opera_ID_26', '(2E)-3-(1H-Imidazole-4-yl)propenoic acid', 'UROCANIC ACID, CIS', '3-(4-Imidazolyl)acrylate', 'bmse000279', 'Lopac0_001255', 'SCHEMBL15417', 'trans-4-imidazoleacrylic acid', 'UROCANIC ACID [INCI]', 'MLS001148240', 'UROCANIC ACID, TRANS-', '4-Imidazoleacrylic acid, 99%', '3-(1H-Imidazol-4-yl)acrylate', 'CHEMBL1236602', 'DTXCID3021148', 'CHEBI:27248', 'AMY7015', 'E-3-(4-imidazolyl)propenoic acid', 'HMS2234N08', 'HMS3263L12', 'NSC66357', 'Tox21_202978', 'Tox21_501255', 'BBL027507', 'MFCD01593677', 'NSC407934', 's9449', 'STK735136', '(E)-3-(imidazol-4-yl)acrylic acid', '3-(3H-Imidazol-4-yl)-acrylic acid', '3-(1H-Imidazol-4-yl)-2-propenoate', 'AKOS001745677', 'AKOS005265082', 'AKOS022488522', '(e)-3-(Imidazol-4-yl)propenoic acid', 'CCG-205329', 'DB01971', 'HS-0075', 'LP01255', 'SDCCGSBI-0051222.P002', '(E)-3-(1H-imidazol-5-yl)acrylicacid', 'IMIDAZOLE-4-ACRYLIC ACID, (E)-', 'NCGC00094495-01', 'NCGC00094495-02', 'NCGC00094495-03', 'NCGC00094495-05', 'NCGC00260524-01', 'NCGC00261940-01', '3-(1H-imidazol-4-yl)prop-2-enoic acid', 'CAS-104-98-3', 'DB-222681', 'HY-113008', 'CS-0059340', 'EU-0101255', 'I0002', 'NS00014985', '1H-ImidaZole-4-acrylic acid (Urocanic acid)', '2-Propenoic acid, 3-(1H-imidazole-4-yl)-', '(E)-3-(1H-imidazol-4-yl)prop-2-enoic acid', 'C00785', 'E72446', 'EN300-343465', 'Q30536', 'U 7500', '(2E)-3-(1H-imidazol-5-yl)prop-2-enoic acid', '(E)-3-(IMIDAZOL-4-YL)-2-PROPENOIC ACID', 'A936841', 'Imidazole-4-propene-2-enoic acid [Urocanic acid]', 'SR-01000076189', 'SR-01000076189-1', 'W-108797', 'Q60998685', '23A7DA77-EC02-46B9-AA22-514C2B2A62E9', '3-(1H-Imidazol-5-yl)-2-propenoic acid; 4-Imidazoleacrylic acid; 5-Imidazoleacrylic acid; Urocaninic acid', '(e)-3-(1h-imidazol-4-yl)acrylic acid', 'ACT02032', '3-Azonia-1H-imidazole-5-acrylic acidanion', '3-(1h-imidazol-4-yl)-2-propenoicaci ;3-(1h-imidazol-4-yl)-2-propenoicacid', 'urocanic acid', 'Urocanic acid', '104-98-3']	138.042927	0.45279	positive	mcebio	pluskal_mce_1D2_N3_id
NVEQFIOZRFFVFW-RGCMKSIDSA-N	NVEQFIOZRFFVFW	C=C1CCC2OC2(C)CCC2C1CC2(C)C	C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	Caryophyllene oxide	['Caryophyllene oxide', '(-)-Caryophyllene oxide', '1139-30-6', 'beta-Caryophyllene oxide', 'beta-Caryophyllene epoxide', '(-)-Epoxycaryophyllene', 'Epoxycaryophyllene', 'trans-caryophyllene oxide', '(-)Carophyllene oxide', 'UNII-S2XU9K448U', '(-)-Epoxydihydrocaryophyllene', 'S2XU9K448U', 'Caryophylene oxide', 'HSDB 5466', 'EINECS 214-519-7', 'MFCD00134216', '(-)-BETA-CARYOPHYLLENE EPOXIDE', 'CARYOPHYLLENE, EPOXIDE', 'CHEMBL508894', 'DTXSID4051586', 'FEMA NO. 4085', 'CHEBI:67818', '4,11,11-Trimethyl-8-methylene-5-oxatricyclo(8.2.0.0(4,6))dodecane', '.beta.-Caryophyllene oxide', '(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane', '4,12,12-Trimethyl-9-methylene-5-oxatricyclo(8.2.0.04,6)dodecane, (1R,4R,6R,10S)-', '5-Oxatricyclo(8.2.0.0(4,6))dodecane, 4,12,12-trimethyl-9-methylene-, (1R,4R,6R,10S)-', 'Caryophyllene Oxide 1000 microg/mL in Isopropanol', 'epoxide', '(-)-.beta.-Caryophyllene epoxide', '4-12,12-TRIMETHYL-9-METHYLENE-5-OXATRICYLO (8.2.0.04,6) DODECANE', '(1R,4R,6R,10S)-4,12,12-TRIMETHYL-9-METHYLIDENE-5-OXATRICYCLO[8.2.0.0?,?]DODECANE', '5-Oxatricyclo(8.2.0.04,6)dodecane, 4,12,12-trimethyl-9-methylene-, (1R,4R,6R,10S)-', '[1R-(1R*,4R*,6R*,10S*)]-4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane', '5-Oxatricyclo(8.2.0.0(sup 4,6))dodecane, 4,12,12-trimethyl-9-methylene-, (1R,4R,6R,10S)-', '5-OXATRICYCLO(8.2.0.04,6)DODECANE, 4,12,12-TRIMETHYL-9-METHYLENE-, (1R-(1R*,4R*,6R*,10S*))-', 'ambar crystal', 'bcp oxide', '(1R-(1R*,4R*,6R*,10S*))-4,12,12-Trimethyl-9-methylene-5-oxatricyclo(8.2.0.04,6)dodecane', '?-caryophyllene oxide', 'b-Caryophyllene Epoxide', 'trimethyl(methylene)[?]', 'Caryophyllene Oxide 90001', 'SCHEMBL127077', 'DTXCID8030138', '(-)-Caryophyllene oxide, 95%', 'NVEQFIOZRFFVFW-RGCMKSIDSA-N', '4,12,12-trimethyl-9-methylene-', '4beta,5alpha-EPOXYCARYOPHYLLENE', 'HY-N3544', 'Tox21_303807', 'BDBM50241720', 'CARYOPHYLLENE 4beta,5alpha-OXIDE', 's3983', 'AKOS030241571', 'CARYOPHYLLENE 4beta,5alpha-EPOXIDE', 'CCG-208462', '(1R,4R,6R,10S)-9-Methylene-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecane', 'NCGC00357089-01', 'AS-58060', 'BETA-CARYOPHYLLENE EPOXIDE, (-)-', '.BETA.-CARYOPHYLLENE OXIDE [FHFI]', 'CAS-1139-30-6', '4.BETA.,5.ALPHA.-EPOXYCARYOPHYLLENE', 'CS-0023810', 'CARYOPHYLLENE 4.BETA.,5.ALPHA.-OXIDE', '(-)-BETA-CARYOPHYLLENE EPOXIDE [HSDB]', 'C16908', 'CARYOPHYLLENE 4.BETA.,5.ALPHA.-EPOXIDE', 'E80731', 'SR-05000002236', 'SR-05000002236-2', 'W-108611', '(-)-Caryophyllene oxide, analytical reference material', '(1R,4R,5R,9S)-4,5-epoxycaryophyllan-8(13)-ene', 'Q27136294', 'inverted exclamation markY99.0% (sum of enantiomers, GC)', '(-)-Caryophyllene oxide, >=99.0% (sum of enantiomers, GC)', '(1R,4R,6R,10S)- 5-Oxatricyclo[8.2.0.0(4,6)-]dodecane', '4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.0~4,6~]dodecane', '(-)-5-Oxatricyclo[8.2.0.0(4,6)]dodecane,4,12,12-trimethyl-9-methylene-', '(1R,4R,6R,10S)-4,12,12-Trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane', '(1R,4R,6R,10S)-9-Methylene-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0(4,6])dodecane', '(1R,4R,6R,10S)- 4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.]dodecane (caryophyllene oxide) 5-Oxatricyclo(8.2.0.0(4,6))dodecane', '[1R-(1R*,4R*,6R*,10S*)]- (-)-Epoxydihydrocaryophyllene (-)-<<beta>>-Caryophyllene epoxide (-)-<<beta>>-Caryophyllene oxide 4,11,11-Trimethyl-8-methylene-5-oxatricyclo(8.2.0.0(4,6))dodecane', '[1R-(1R*,4R*,6R*,10S*)]- Caryophylene oxide Caryophyllene epoxide Caryophyllene oxyde Epoxycaryophyllene [1R-(1R*,4R*,6R*,10S*)]-4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane <<beta>>-Caryophyllene epoxide <<beta>>-Caryophyllene oxide', '5-OXATRICYCLO(8.2.0.0(4,6))DODECANE, 4,12,12-TRIMETHYL-9-METHYLENE-, (1R-(1R*,4R*,6R*,10S*))-', '5-OXATRICYCLO(8.20.0(4,6))DODECANE, 4,12,12-TRIMETHYL-9-METHYLENE-, (1R,4R,6R,10S)-', 'Caryophyllene oxide', 'Caryophyllene oxide', '1139-30-6']	220.182715	3.936400000000004	missing	mcebio	pluskal_mce_1D2_N3_id
YTKUWDBFDASYHO-UHFFFAOYSA-N	YTKUWDBFDASYHO	Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2	Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2	Bendamustine	['Bendamustine', '16506-27-7', '4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid', 'Bendamustina', 'Bendamustinum', 'Bendamustine [INN]', 'Bendamustine free base', 'Bendamustinum [Latin]', '4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid', 'UNII-9266D9P3PQ', 'DTXSID2046888', 'HSDB 7763', '9266D9P3PQ', 'Treanda (TN)', 'SDX 105', 'DTXCID0026888', 'NIOSH/DD6304600', '5-(Bis(2-chloroethyl)amino)-1-methyl-2-benzimidazolebutyric acid', '16506-27-7 (free base)', '1H-Benzimidazole-2-butanoic acid, 5-(bis(2-chloroethyl)amino)-1-methyl-', 'Bendamustine (INN)', 'Bendamustinum (Latin)', 'NCGC00181170-01', '2-Benzimidazolebutyric acid, 5-(bis(2-chloroethyl)amino)-1-methyl-', 'DD63046000', 'omega-(1-Methyl-5-bis(beta-chloroethyl)aminobenzimidazole-(2)-butyric acid', 'bendamustin', 'Bendamustina [Spanish]', '5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzimidazole-2-butanoic acid', '4-(5-(BIS(2-CHLOROETHYL)AMINO)-1-METHYL-1H-BENZIMIDAZOLE-2-YL)BUTANOIC ACID', '4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid', 'CAS-16506-27-7', 'Bendamustine [INN:BAN]', 'gamma-', '1H-benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-', 'SDX-105 free base', 'BENDAMUSTINE [MI]', 'BENDAMUSTINE [HSDB]', 'BENDAMUSTINE [VANDF]', 'SCHEMBL26319', 'BENDAMUSTINE [WHO-DD]', 'CHEMBL487253', 'GTPL7478', 'SDX105', 'L01AA09', 'CHEBI:135515', 'YTKUWDBFDASYHO-UHFFFAOYSA-N', 'BDBM173621', 'BCP04111', 'Tox21_112771', 'MFCD00866481', 's5939', 'AKOS022181343', 'Tox21_112771_1', 'BCP9000389', 'DB06769', 'SDCCGSBI-0633739.P001', 'NCGC00181170-02', 'NCGC00181170-03', 'NCGC00181170-10', 'AC-22488', 'AS-73546', 'HY-13567', 'BCP0726000100', 'CS-0007192', 'FT-0742187', 'NS00007783', 'D07501', 'AB01273966-01', 'AB01273966-02', 'AB01273966_03', 'US9096627, CY190602', 'EN300-26189677', 'Q425745', 'J-010179', 'BRD-K17068645-003-02-6', '4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoic acid', 'InChI=1/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23', 'Levact', '3543-75-7', 'Bendamustine (hydrochloride)', 'Bendamustine hydrochloride', 'Bendamustine HCl', 'Treanda', 'Ribomustin', 'Cytostasan', 'SDX-105', 'Bendamustin hydrochloride', 'Bendeka', 'IMET 3393', '4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid hydrochloride', 'SyB L-0501', 'Ribomustine', 'Treakisym', '97832-05-8', 'VIVIMUSTA', '4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid hydrochloride', 'NSC-138783', '3543-75-7 (HCl)', 'SYBL-0501', '981Y8SX18M', '4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo-[d]imidazol-2-yl)butanoic acid hydrochloride', '4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride', '1H-Benzimidazole-2-butanoic acid, 5-(bis(2-chloroethyl)amino)-1-methyl-, monohydrochloride', '1H-Benzimidazole-2-butanoicacid, 5-[bis(2-chloroethyl)amino]-1-methyl-, hydrochloride (1:?)', 'Bendit', 'CCRIS 1864', 'NSC 138783', 'Cytostosan', 'Innomustine', 'Symbenda', 'Benda', 'UNII-981Y8SX18M', 'Treanda HCl', 'ZIMET 33/93', 'Ribomustin (TN)', 'Bendamustine Hydrochloride Injection', 'Inno-P08001', 'gamma(1-Methyl-5-bis(beta-chloraethyl)aminobenzimidazoyl-2)buttersaeurehydrochlorid [German]', 'SCHEMBL18843', 'MLS006010156', 'SDX-105 (Cytostasane) HCl', 'CHEMBL1201734', 'DTXSID40188912', 'BCPP000348', 'BCP02107', 'HY-B0077', 'Tox21_500623', 'MFCD01658758', 'NSC138783', 's1212', 'AKOS015951203', 'AC-1619', 'BCP9000390', 'Bendamustine hydrochloride (JAN/USAN)', 'BENDAMUSTINE HYDROCHLORIDE [MI]', 'Bendamustine hydrochloride [USAN:JAN]', 'CCG-221927', 'CS-1771', 'EP-3101', 'LP00623', 'SB17462', '2-Benzimidazolebutyric acid, 5-(bis(2-chloroethyl)amino)-1-methyl-, monohydrochloride', '2-Benzimidazolinebutryric acid, 1-methyl-5-bis(2-chloroethyl)amino-, hydrochloride', 'BENDAMUSTINE HYDROCHLORIDE [JAN]', 'gamma(1-Methyl-5-bis(beta-chloraethyl)aminobenzimidazoyl-2)buttersaeurehydrochlorid', 'BENDAMUSTINE HYDROCHLORIDE [USAN]', 'NCGC00261308-01', 'AS-15856', 'BB164239', 'BENDAMUSTINE HYDROCHLORIDE [MART.]', 'BP-25399', 'SMR004234484', 'BENDAMUSTINE HYDROCHLORIDE [USP-RS]', 'BENDAMUSTINE HYDROCHLORIDE [WHO-DD]', 'Bendamustine HCL (SDX-105, Cytostasane)', '2-Benzimidazolinebutryric acid, hydrochloride', 'AM20090666', 'B4033', 'FT-0650624', 'FT-0696296', 'SW219266-1', '2-Benzimidazolebutyric acid, monohydrochloride', 'BENDAMUSTINE HYDROCHLORIDE [ORANGE BOOK]', 'D07085', 'WLN: T56 BN DNJ B1 C3VQ GN2G2G &GH', 'BENDAMUSTINE HYDROCHLORIDE [USP MONOGRAPH]', 'EN300-18586056', 'Q27272066', 'Z2235802251', 'Fmoc-(S)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionicacid', '4-(5-(bis(2-chloroethyl)amino)-1-methylbenzimidazol-2-yl)butanoic acid hcl', '4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoicacidhydrochloride', '5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid hydrochloride', '5-[Bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-butyric Acid Hydrochloride', '1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, hydrochloride (1:1)', '4-[5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazole-2-yl]butanoic acid monohydrochloride', '4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid hydrochloride', '5-[Bis(2-chloroethyl)-amino]-1-methyl-1H-benzimidazole-2-butanoic Acid Hydrochloride;Ribomustin HCl', 'Bendamustine', 'Bendamustine (hydrochloride)', '3543-75-7']	357.101082	2.4008600000000007	positive	mcebio	pluskal_mce_1D2_N3_id
LNHWXBUNXOXMRL-VWLOTQADSA-N	LNHWXBUNXOXMRL	CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O	Belotecan	"['Belotecan', 'Camtobell', '256411-32-2', 'Belotecan [INN]', 'Belotecan free base', '27Z82M2G1N', '256411-32-2 (free base)', 'CKD 602', ""(4S)-4-Ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1,12-dihydro-14H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H)-dione"", ""(S)-4-Ethyl-4-hydroxy-11-[2-(isopropylamino)ethyl]-3,4,12,14-tetrahydro-1H-pyrano[3',4'"", 'Belotecan HCl salt', ""(S)-4-Ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'CKD602', 'UNII-27Z82M2G1N', 'BELOTECAN [MI]', 'BELOTECAN [MART.]', 'BELOTECAN [WHO-DD]', 'SCHEMBL18983', 'CHEMBL2111084', 'DTXSID60180332', 'CHEBI:135702', 'BCP08118', 'EX-A5717', 'DB12459', ""(S)-4-Ethyl-4-hydroxy-11-[2-(isopropylamino)ethyl]-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione"", 'BP-29352', 'HY-13566', 'CS-0007189', 'NS00069342', 'Q4884574', '(19S)-19-ethyl-19-hydroxy-10-[2-(propan-2-ylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', ""(4S)-4-ETHYL-4-HYDROXY-11-(2-((1-METHYLETHYL)AMINO)ETHYL)-1,12-DIHYDRO-14H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H)-DIONE"", ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 4-ETHYL-4-HYDROXY-11-(2-((1-METHYLETHYL)AMINO)ETHYL)-, (4S)-"", ""(4S)-11-[2-(Isopropylamino)ethyl]-4-hydroxy-4-ethyl-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", '213819-48-8', 'Belotecan (hydrochloride)', 'Belotecan hydrochloride', 'Belotecan HCl', 'Camtobell hydrochloride', 'CKD-602', ""(S)-4-ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione hydrochloride"", 'Belotecan Hydrochloride [USAN]', '01DZ4127G7', 'Belotecan hydrochloride (USAN)', ""(4S)-4-Ethyl-4-hydroxy-11-[2-[(1-methylethyl)amino]-ethyl]-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)dione hydrochloride"", 'CHEMBL2107315', 'UNII-01DZ4127G7', 'DTXSID60175647', 'CKD-602; belotecan hydrochloride', 'Belotecan hydrochloride(CKD-602)', 'BCP28717', 'EX-A5718', 'Belotecan (CKD-602) hydrochloride', 'BELOTECAN HYDROCHLORIDE [MI]', 'HY-13566A', 's6631', 'BELOTECAN HYDROCHLORIDE [MART.]', 'CS-6955', 'BELOTECAN HYDROCHLORIDE [WHO-DD]', 'AS-57915', 'D03225', 'D70217', 'J-014022', 'Q27231424', '7-(2-(N-isopropylamino)ethyl)camptothecin hydrochloride', 'Belotecan Hydrochloride; Camtobell; CKD602; CKD-602; CKD 602', '(19S)-19-ethyl-19-hydroxy-10-[2-(propan-2-ylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;hydrochloride', ""(4S)-4-Ethyl-4-hydroxy-11-(2-((1-methylethyl)amino)ethyl)-1,12-dihydro-14H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H)-dione hydrochloride"", ""(4S)-4-ETHYL-4-HYDROXY-11-(2-((1-METHYLETHYL)AMINO)ETHYL)-1,12-DIHYDRO-14H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H)-DIONEHYDRODCHLORIDE"", '(4S)-4-Ethyl-4-hydroxy-11-[2-[(1-methylethyl)amino]ethyl]-1H-pyrano[3?,4?:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Hydrochloride', ""(S)-4-ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dionehydrochloride"", ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-11-(2-((1-methylethyl)amino)ethyl)-, monohydrochloride, (4S)-"", ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE,4-ETHYL-4-HYDROXY-11(2-((1METHYLETHYL)-MONOHYDROCHLORIDE, (4S)-"", '2-[(19S)-19-Ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylazanium;chloride', 'Belotecan', 'Belotecan (hydrochloride)', '213819-48-8']"	433.200156	2.4927100000000006	positive	mcebio	pluskal_mce_1D2_N3_id
LVASCWIMLIKXLA-LSDHHAIUSA-N	LVASCWIMLIKXLA	O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O	O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O	Halofuginone	['Halofuginone', '55837-20-2', '7-bromo-6-chloro-3-(3-((2S,3R)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one', '7695-84-3', '(-)-Halofuginone', 'Halofuginone, (-)-', '6-Chloro-7-bromofebrifugine', 'NVY6A324PU', '7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one', 'Halofuginone (INN)', '7-Bromo-6-chloro-3-(3-((2S,3R)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone', '7-bromo-6-chloro-3-(3-((2S,3R)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one.', '4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(3-((2S,3R)-3-hydroxy-2-piperidinyl)-2-oxopropyl)-', 'empostatin', '4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-', '7-Bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl}-4(3H)-quinazolinone', 'UNII-NVY6A324PU', 'Halocur [veterinary] (TN)', 'SCHEMBL25596', 'CHEMBL1199539', 'DTXSID0048260', 'BCBcMAP01_000063', 'BCBcMAP01_000107', '7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidyl]-2-oxopropyl]-4(3H)-Quinazolinone', 'LVASCWIMLIKXLA-LSDHHAIUSA-N', '7-bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one', 'AMY39119', 'EX-A5113', 'HY-N1584', 'AKOS026669540', 'CS-5485', 'MS-27185', 'NCI60_039464', 'D08034', 'Q-201182', 'RU-19110', '7-Bromo-6-chloro-3-[3-(3alpha-hydroxypiperidin-2beta-yl)-2-oxopropyl]quinazolin-4(3H)-one', 'Halofuginone', 'Halofuginone', '55837-20-2']	413.014181	2.35597	both	mcebio	pluskal_mce_1D2_N3_id
OFPXSFXSNFPTHF-UHFFFAOYSA-N	OFPXSFXSNFPTHF	O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1	O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1	oxaprozin	['oxaprozin', '21256-18-8', 'Daypro', '3-(4,5-Diphenyloxazol-2-yl)propanoic acid', '3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid', 'Alvo', 'Oxaprozinum', 'Oxaprozine', 'Deflam', 'Voir', '4,5-Diphenyl-2-oxazolepropionic acid', 'Oxaprozina', 'WY-21743', '4,5-Diphenyl-2-oxazolepropanoic acid', 'WY-21,743', '2-Oxazolepropanoic acid, 4,5-diphenyl-', 'Oxaprozine [INN-French]', 'Oxaprozinum [INN-Latin]', 'Oxaprozina [INN-Spanish]', 'WY 21743', 'NSC310839', 'Duraprost', 'Duraprox', 'Oxapro', 'Oxaprozinum;Wy21743', 'NSC-310839', 'Walix', 'MHJ80W9LRB', '3-(4,5-Diphenyl-2-oxazolyl)propenoic acid', '3-(diphenyl-1,3-oxazol-2-yl)propanoic acid', 'MFCD00215977', 'beta-(4,5-Diphenyloxazol-2-yl)propionic acid', 'NSC 310839', 'CHEBI:7822', 'EINECS 244-296-1', 'UNII-MHJ80W9LRB', 'BRN 1083168', 'CHEMBL1071', 'DTXSID1045118', 'HSDB 7586', '2-OXAZOLEPROPIONIC ACID, 4,5-DIPHENYL-', '.beta.-(4,5-Diphenyloxazol-2-yl)propionic acid', 'Wy21743', 'Danoprox', 'Dayrun', '3-(4,5-Diphenyl-2-oxazolyl)propanoic acid', 'CAS-21256-18-8', 'Oxaprozine (INN-French)', 'Oxaprozinum (INN-Latin)', 'Oxaprozina (INN-Spanish)', 'OXAPROZIN (MART.)', 'OXAPROZIN [MART.]', 'OXAPROZIN (USP-RS)', 'OXAPROZIN [USP-RS]', 'DTXCID9025118', 'OXAPROZIN (USP MONOGRAPH)', 'OXAPROZIN [USP MONOGRAPH]', 'Actirin', 'Xopane', 'Oxaprozin (USAN:USP:INN:BAN:JAN)', 'Oxaprozin [USAN:USP:INN:BAN:JAN]', 'SMR000058286', 'Daypro (TN)', 'SR-01000076053', 'oxaprosin', 'Durapro', 'Oxaprozi', 'Oxaprozin, solid', 'Oxaprozin,(S)', 'Oxaprozin- Bio-X', 'NCI310839', 'COXANTO', '4,5 Diphenyl 2 oxazolepropionic Acid', '4, 5-Diphenyl-2-oxazolepropionic acid', 'OXAPROZIN [INN]', 'OXAPROZIN [JAN]', 'OXAPROZIN [MI]', 'OXAPROZIN [HSDB]', 'OXAPROZIN [USAN]', 'Maybridge1_008800', 'Prestwick0_001060', 'Prestwick1_001060', 'Prestwick2_001060', 'Prestwick3_001060', 'Spectrum2_001696', 'Spectrum3_001078', 'Spectrum4_001231', 'Lopac-O-9637', 'OXAPROZIN [VANDF]', 'O 9637', 'OXAPROZIN [WHO-DD]', 'SCHEMBL3286', 'NCIStruc1_000799', 'NCIStruc2_000787', 'BIDD:PXR0149', 'Lopac0_000944', 'Oprea1_509470', 'BSPBio_001020', 'BSPBio_002696', 'KBioGR_001722', 'MLS000759535', 'MLS001424072', 'BIDD:GT0438', 'SPECTRUM1505267', 'SPBio_001652', 'SPBio_002940', 'Oxaprozin (JP17/USP/INN)', 'BPBio1_001122', 'GTPL7252', 'OXAPROZIN [ORANGE BOOK]', 'HMS566H22', 'KBio3_001916', 'M01AE12', 'HMS1571C22', 'HMS1922P17', 'HMS2051L15', 'HMS2093O08', 'HMS2098C22', 'HMS3262N10', 'HMS3393L15', 'HMS3652H17', 'HMS3715C22', 'HMS3885L11', 'Pharmakon1600-01505267', 'AMY32551', 'BCP28431', 'HY-B0808', 'Tox21_110059', 'Tox21_500944', '2-Oxazolepropanoic acid,5-diphenyl-', '2-Oxazolepropionic acid,5-diphenyl-', 'BDBM50002861', 'CCG-36508', 'NCGC00014711', 'NSC758949', 's4230', '4,5-diphenyloxazole-2-propanoic acid', 'AKOS000206807', 'Tox21_110059_1', 'CS-7975', 'DB00991', 'KS-5196', 'LP00944', 'NC00214', 'NSC-758949', 'SDCCGSBI-0050918.P004', 'NCGC00014711-01', 'NCGC00014711-02', 'NCGC00014711-03', 'NCGC00014711-04', 'NCGC00014711-05', 'NCGC00014711-06', 'NCGC00014711-07', 'NCGC00014711-08', 'NCGC00014711-09', 'NCGC00014711-10', 'NCGC00014711-11', 'NCGC00014711-14', 'NCGC00014711-15', 'NCGC00094249-01', 'NCGC00094249-02', 'NCGC00094249-03', 'NCGC00094249-04', 'NCGC00094249-05', 'NCGC00094249-06', 'NCGC00094249-07', 'NCGC00261629-01', 'Oxaprozin 100 microg/mL in Acetonitrile', 'AC-26512', 'BO164184', 'NCI60_002681', 'SY050819', 'SBI-0050918.P002', '3-(4,5-Diphenyl-2-oxazolyl)propionic acid', 'AB00514024', 'EU-0100944', 'NS00008254', 'O0377', 'SW197319-4', '3-(4, 5-Diphenyl-2-oxazolyl)propenoic acid', 'EN300-25629', '3-(4,5-Diphenyl-oxazol-2-yl)-propionic acid', 'C07356', 'D00463', 'AB00514024_08', 'AB00514024_09', 'A815225', '1-AMINOCYCLOBUTANE-CIS-1,3-DICARBOXYLICACID', 'J-013955', 'Q1749609', 'SR-01000076053-1', 'SR-01000076053-3', 'SR-01000076053-7', 'SR-01000076053-9', '3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid #', 'BRD-K25394294-001-05-7', 'BRD-K25394294-001-08-1', 'Z212055564', 'Oxaprozin, United States Pharmacopeia (USP) Reference Standard', 'BJ6', '4,5-Diphenyloxazole-2-propionic acid', 'FT-0638104', 'Oxaprozinum; Wy21743', 'oxaprozin', 'Oxaprozin', '21256-18-8']	293.105193	3.211050000000002	positive	mcebio	pluskal_mce_1D2_N3_id
FVMDYYGIDFPZAX-UHFFFAOYSA-N	FVMDYYGIDFPZAX	O=C(O)Cc1cc(O)ccc1	O=C(O)Cc1cc(O)ccc1	3-Hydroxyphenylacetic acid	"['3-Hydroxyphenylacetic acid', '621-37-4', '2-(3-hydroxyphenyl)acetic acid', '(3-Hydroxyphenyl)acetic acid', '3-Hydroxybenzeneacetic acid', '(m-Hydroxyphenyl)acetic acid', 'Benzeneacetic acid, 3-hydroxy-', 'M-HYDROXYPHENYLACETIC ACID', '3-Hydroxyphenylacetate', 'Acetic acid, (m-hydroxyphenyl)-', 'Metahydroxy phenylacetic acid', '(3-Hydroxy-phenyl)-acetic acid', 'MFCD00004337', 'K59Z6Z8REF', 'CHEMBL190035', 'CHEBI:17445', 'NSC-14360', 'm-hydroxyphenylacetate', '3-Hydroxyphenylaceticacid', '3HP', 'EINECS 210-684-4', 'NSC 14360', 'UNII-K59Z6Z8REF', '3pce', '3-hydroxy-benzeneacetate', 'bmse000339', '3-hydroxy phenylacetic acid', '3-hydroxy-phenylacetic acid', '3-hydroxyphenyl acetic acid', '(3-hydroxy-phenyl)-acetate', '3-hydroxy-benzeneacetic acid', '(3-hydroxy)phenylacetic acid', '3-hydroxy phenyl acetic acid', '3-hydroxy-phenyl acetic acid', '3-Hydroxy-phenyl-acetic acid', 'SCHEMBL337470', 'Acetic acid, 3-hydroxyphenyl-', 'HMDB00440', '2-(3-hydroxyphenyl)-acetic acid', 'DTXSID90211148', ""3'-HYDROXYPHENYLACETIC ACID"", 'NSC14360', '3-Hydroxyphenylacetic acid, >=99%', 'AB3840', 'BDBM50168283', 's3364', 'AKOS005259462', 'CS-W001083', 'HY-W001083', 'PS-3166', 'Benzeneacetic acid, 3-hydroxy- (9CI)', 'Acetic acid, (m-hydroxyphenyl)- (8CI)', 'AC-23554', 'BP-30187', 'PD098600', 'SY013505', 'DB-002809', 'A8594', 'AM20061198', 'H0356', 'NS00014720', 'EN300-54805', 'C05593', 'AE-562/43460507', 'W-105043', 'Q10395566', 'Z816000338', '2-(3-hydroxyphenyl)acetic acid;3-Hydroxyphenylacetic acid', '91827D95-20B5-4654-B5F1-90598A532D49', 'InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11', 'FT-0615854', '3-Hydroxyphenylacetic acid', '3-Hydroxyphenylacetic acid', '621-37-4']"	152.047344	0.5021800000000001	missing	mcebio	pluskal_mce_1D2_N4_id
NSEWTSAADLNHNH-TXZJYACMSA-N	NSEWTSAADLNHNH	Oc1cc(O)c2c(c1)OC1(c3cc(O)c(O)cc3)Oc3c(c4c(CC(O)C(c5cc(O)c(O)cc5)O4)c(O)c3)C2C1O	Oc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)cc3)Oc3c(c4c(C[C@H](O)[C@@H](c5cc(O)c(O)cc5)O4)c(O)c3)[C@@H]2[C@H]1O	Proanthocyanidin A1	['Proanthocyanidin A1', 'Procyanidin A1', '103883-03-0', '(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol', '(2R,3S,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol', 'LX492GRN5W', 'CHEMBL450916', 'SCHEMBL1689429', '(+)-PROANTHOCYANIDIN A1', 'CHEBI:169780', 'HY-N2344', 'BDBM50428821', 'C30H24O12', 'EC-(4b,8)(2b,7)-C', 'AKOS037515001', 'Epicatechin-(2b->7,4b->8)-catechin', 'AC-35020', 'CS-0021306', '(1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol', '(2R,3S,8S,14R,15R)-2,8-BIS(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-8,14-METHANO-2H,14H-1-BENZOPYRANO(7,8-D)(1,3)BENZODIOXOCIN-3,5,11,13,15-PENTOL', '8,14-METHANO-2H,14H-1-BENZOPYRANO(7,8-D)(1,3)BENZODIOXOCIN-3,5,11,13,15-PENTOL, 2,8-BIS(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2R,3S,8S,14R,15R)-', '8,14-METHANO-2H,14H-1-BENZOPYRANO(7,8-D)(1,3)BENZODIOXOCIN-3,5,11,13,15-PENTOL, 2,8-BIS(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2R-(2.ALPHA.,3.BETA.,8.BETA.,14.BETA.,15R*))-', 'Pavetannin A-2', 'Proanthocyanidin A1', 'Procyanidin A1', '103883-03-0']	576.126776	-2.10415	both	mcebio	pluskal_mce_1D2_N4_id
OIVLITBTBDPEFK-UHFFFAOYSA-N	OIVLITBTBDPEFK	O=C1CCNC(=O)N1	O=C1CCNC(=O)N1	dihydrouracil	['dihydrouracil', '5,6-dihydrouracil', '504-07-4', 'Hydrouracil', 'DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE', '5,6-Dihydro-2,4-dihydroxypyrimidine', 'Dihydrouracile', 'Dihydro-2,4(1H,3H)-pyrimidinedione', '2,4(1H,3H)-Pyrimidinedione, dihydro-', '1,3-diazinane-2,4-dione', 'Dihydro Uracil', 'DI-H-uracil', '2,4-Dioxotetrahydropyrimidine', '3,4-DIHYDROURACIL', '4,5-dihydrouracil', 'Hydrouracil (8CI)', '5,6-Dihydro Uracil-13C15N2', '5,6-Dihydro-2,4(1H,3H)-pyrimidinedione', 'Dihydro-pyrimidine-2,4-dione', 'AI3-50443', '016FR52RU5', 'NSC11867', 'MFCD00006029', 'NSC-11867', 'DUC', 'hexahydropyrimidine-2,4-dione', 'UNII-016FR52RU5', 'Uracil, dihydro-', 'EINECS 207-982-1', 'NSC 11867', 'Dihydropyrimidine-dione', '5,4-dihydroxypyrimidine', 'Hydrouracil (6CI,8CI)', 'bmse000425', 'dihydropyrimidine-2,4-dione', 'SCHEMBL29419', 'DTXSID7060122', 'SCHEMBL11345853', 'CHEBI:15901', '2,3H)-Pyrimidinedione, dihydro-', 'HMS3604J13', 'STK677038', '2,6-dihydroxy-4,5-dihydropyrimidine', 'AKOS001082457', 'CS-W013642', 'DB01849', 'HY-W012926', 'SB57251', 'AS-11656', 'SY027535', 'DB-071190', 'NS00032057', 'EN300-10815', 'C00429', 'F11823', '2,4(1H,3H)-Pyrimidinedione, dihydro- (9CI)', 'Q409340', '6AAFA8BE-A3E1-41A4-85F8-FBE71F510CAD', 'J-640180', 'J-800181', 'W-202894', 'Dihydrouracil; 2,4(1H,3H)-Pyrimidinedione, dihydro-', 'Z57033885', '181516-96-1', '5,6-Dihydro Uracil-[13C,15N2]', 'FT-0624943', 'dihydrouracil', 'Dihydrouracil', '504-07-4']	114.042927	-0.7841	missing	mcebio	pluskal_mce_1D2_N4_id
GIJXKZJWITVLHI-UHFFFAOYSA-N	GIJXKZJWITVLHI	CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2	CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2	3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane	"['3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane', '3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane', 'Pseudobenztropine', 'CHEMBL116590', '13050-78-7', '8-Azabicyclo[3.2.1]octane,3-(diphenylmethoxy)-8-methyl-, hydrobromide (1:1)', 'Benzotropine', '8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, endo-', 'Cogentin (Salt/Mix)', 'Spectrum_000078', 'Spectrum2_000106', 'Spectrum3_000316', 'Spectrum4_000251', 'Spectrum5_000884', '1.alpha.H,5.alpha.H-Tropane, 3.alpha.-(diphenylmethoxy)-', 'NCIOpen2_008292', 'Lopac0_000194', 'Oprea1_754774', 'SCHEMBL35389', 'BSPBio_001912', 'KBioGR_000682', 'KBioSS_000478', 'DivK1c_000523', 'SPBio_000092', 'BDBM86698', 'CHEBI:94353', 'KBio1_000523', 'KBio2_000478', 'KBio2_003046', 'KBio2_005614', 'KBio3_001412', 'DTXSID80859139', 'NINDS_000523', 'HY-B0520', 'NSC_2344', 'BBL033607', 'STK931885', 'AKOS005661487', 'CCG-204289', 'SDCCGSBI-0050182.P006', 'IDI1_000523', 'NCGC00162087-01', 'NCGC00162087-02', 'NCGC00162087-03', 'NCGC00507752-01', 'CAS_132-17-2', 'NCI60_003960', 'SBI-0050182.P004', 'CS-0009494', 'EN300-51100', 'L000767', '3-diphenylmethoxy-8-methyl-8-azabicyclo[3.2.1]octane', 'Q27166187', '3.alpha.-(Diphenylmethoxy)-1.alpha.H,5.alpha.H-tropane', '3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane', 'Benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether #', '80677-48-1', '3-diphenylmethoxytropane', '132-17-2', 'Benztropine (mesylate)', 'BENZTROPINE MESYLATE', 'Cogentin mesylate', '3-Diphenylmethoxytropane methanesulfonate', 'MLS000737056', 'NSC42199', 'Benzotropine mesylate', '3-(Benzhydryloxy)-8-methyl-8-azabicyclo[3.2.1]octane methanesulfonate', '102701-02-0', '3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane, methanesulfonic acid', 'SMR000394012', 'Cobrentin methanesulfonate', '3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid', 'MK 02', 'Tropine benzohydryl ether methanesulfonate', 'Cogentin methanesulfonate', 'SR-01000075303', 'Benzotropine methanesulfonate', 'NSC-42199', 'Benzotropinemesylate', 'Opera_ID_1229', 'SCHEMBL41809', 'CHEMBL85236', 'Benzatropine mesylate;Benzotropine mesylate;Benztropine methanesulfonate', 'HY-B0520A', 'HMS2747A15', 'HMS3259P11', 'HMS3260H09', 'HMS3652K07', 'Tox21_500194', 'NSC169913', '3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid', 'AKOS008105137', 'CCG-221498', 'LP00194', 'NC00646', 'SB19689', 'NCGC00016118-02', 'NCGC00093670-01', 'NCGC00260879-01', 'AS-17846', 'B5592', 'CS-0300867', 'EU-0100194', 'EN300-51031', 'B 8262', 'WLN: T56 A ANTJ A1 GOYR & R & OSW1', ""Benzophenone-3,3'-4,4'-tetracarboxylic dianhydrie"", 'Q-200693', 'SR-01000075303-1', 'SR-01000075303-5', '8-Azabicyclo[3.2.1]octane, endo-, methanesulfonate', 'Z608353982', '1.alpha.H, 3.alpha.-(diphenylmethoxy)-, methanesulfonate', '3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane,methanesulfonicacid', 'benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether methanesulfonate', 'Benzatropine mesylate; Benzotropine mesylate; Benztropine methanesulfonate', '3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane', 'Benztropine (mesylate)', '132-17-2']"	307.193614	4.308380000000004	positive	mcebio	pluskal_mce_1D2_N4_id
SJRVJRYZAQYCEE-UHFFFAOYSA-N	SJRVJRYZAQYCEE	CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cc(OCC(=O)O)ccc1	CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cc(OCC(=O)O)ccc1	300657-03-8	"['300657-03-8', 'BMS-309403', ""2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid"", 'BMS 309403', 'BMS309403', 'FABP4 Inhibitor', ""[2'-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-yloxy]acetic acid"", ""((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-1,1'-biphenyl-3-yl)oxy)acetic acid"", 'M5X9XSU6J5', 'CHEMBL247920', ""[2'-(5-ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-yloxy]-acetic acid"", ""2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)(1,1'-biphenyl)-3-yl)oxy)-acetic acid"", ""Acetic acid, ((2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)(1,1'-biphenyl)-3-yl)oxy)-"", ""Acetic acid, 2-((2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)(1,1'-biphenyl)-3-yl)oxy)-"", ""((2'-(5-Ethyl-3,4-Diphenyl-1h-Pyrazol-1-Yl)-3-Biphenylyl)oxy)acetic Acid"", 'UNII-M5X9XSU6J5', 'C31H26N2O3', 'T4B', 'GTPL6735', 'SCHEMBL1066736', 'HMS3740I19', 'HMS3866M13', 'BCP02448', 'EX-A1147', 'BDBM50212873', 'MFCD09991687', 's6622', 'AKOS016003010', 'BCP9000677', 'CS-6876', ""2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acet ic acid"", ""2-[[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]- acetic acid"", 'NCGC00387254-01', 'NCGC00387254-02', 'AC-36146', 'DS-18592', 'HY-101903', 'BMS-309403, >=98% (HPLC)', 'J-505200', 'Q27075342', ""[2''-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-yloxy]-acetic acid"", ""{[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)biphenyl-3-yl]oxy}acetic acid"", '2-(5-ETHYL-3,4-DIPHENYL-PYRAZOL-1-YL)-BIPHENYL-3-YLOXY]ACETICACID', '2-[3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxy]acetic acid', '2-[3-[2-[5-ethyl-3,4-di(phenyl)pyrazol-1-yl]phenyl]phenoxy]acetic acid', ""((2''-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLYL)OXY)ACETIC ACID"", ""((2'-(5-ethyl-3,4-diphenyl-1h-pyrazol-1-yl)(1,1'-biphenyl)-3-yl)oxy)-acetic acid"", ""{[2'-(5-ETHYL-3,4-DIPHENYLPYRAZOL-1-YL)-[1,1'-BIPHENYL]-3-YL]OXY}ACETIC ACID"", ""2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)aceticacid"", ""2-[[2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]-acetic acid"", 'A13404', 'BMS-309403 (sodium)', 'BMS-309403 sodium', 'HY-101903A', 'CS-0145395', 'F82798', '2802523-05-1', '300657-03-8', 'BMS-309403 (sodium)', None]"	474.194343	5.051910000000004	both	mcebio	pluskal_mce_1D2_N4_id
DTSNLMOLTVGCGZ-UHFFFAOYSA-N	DTSNLMOLTVGCGZ	Nc1cc(Cl)c(Sc2nc3ccccc3s2)cc1	Nc1cc(Cl)c(Sc2nc3ccccc3s2)cc1	4-(benzo[d]thiazol-2-ylthio)-3-chloroaniline	['4-(benzo[d]thiazol-2-ylthio)-3-chloroaniline', '300809-71-6', 'KRAS inhibitor-9', '4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroaniline', 'Cambridge id 5175303', 'CBDivE_009171', 'IFLab1_000848', 'SCHEMBL19840432', 'HMS1414G12', 'DUN09716', 'EX-A4387', 'STK764096', 'AKOS000541330', 'BS-48318', 'DB-379571', 'HY-137497', 'CS-0139330', '4-(2-Benzothiazolylthio)-3-chlorobenzenamine', 'E75345', '4-(1,3-benzothiazol-2-ylthio)-3-chloroaniline', 'SR-01000391076', 'SR-01000391076-1', 'BRD-K75536518-001-01-1', 'F0266-0133', '4-(benzo[d]thiazol-2-ylthio)-3-chloroaniline', 'KRAS inhibitor-9', '300809-71-6']	291.989568	3.658050000000001	positive	mcebio	pluskal_mce_1D2_N4_id
WEBVQIJGIZVRGA-UHFFFAOYSA-N	WEBVQIJGIZVRGA	O=C(Nc1cc(F)c(F)cc1C(=O)O)c1nnc(-n2ccnc2)cc1	O=C(Nc1cc(F)c(F)cc1C(=O)O)c1nnc(-n2ccnc2)cc1	2375420-34-9	['2375420-34-9', 'SR-717 (free acid)', 'CHEMBL4867353', '4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid', '2-(6-(1H-Imidazol-1-yl)pyridazine-3-carboxamido)-4,5-difluorobenzoic acid', '4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid', '4,5-difluoro-2-[6-(1H-imidazol-1-yl)pyridazine-3-amido]benzoic acid', 'V67', 'SR-717 free acid', 'SCHEMBL21306996', 'BDBM50566278', 'AKOS040757607', 'HY-131454A', 'SR-717?', 'CS-0137540', '2375421-09-1', 'SR-717', 'SR-717 lithium', 'Lithium 2-(6-(1H-imidazol-1-yl)pyridazine-3-carboxamido)-4,5-difluorobenzoate', 'Benzoic acid, 4,5-difluoro-2-[[[6-(1H-imidazol-1-yl)-3-pyridazinyl]carbonyl]amino]-, lithium salt (1:1)', 'Lithium;4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate', 'SR-717?lithium', 'SCHEMBL21296453', 'AVD42109', 'EX-A4121', 'AC-36519', 'MS-25422', 'HY-131454', 'CS-0135108', 'E73475', '2375420-34-9', 'SR-717', '2375421-09-1']	345.067346	1.2109599999999998	both	mcebio	pluskal_mce_1D2_N4_id
RCJCNSQHHMJLRL-UHFFFAOYSA-N	RCJCNSQHHMJLRL	Nc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1	Nc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1	CDD3506	['CDD3506', '197913-15-8', '1-trityl-1H-imidazol-4-amine', '1-tritylimidazol-4-amine', '4-amino-1-tritylimidazole', 'SCHEMBL174537', 'RCJCNSQHHMJLRL-UHFFFAOYSA-N', 'AKOS032945022', 'CS-6135', 'MS-24859', 'DB-216227', 'HY-100902', 'F85495', 'CDD3506', 'CDD3506', '197913-15-8']	325.157898	3.760760000000003	missing	mcebio	pluskal_mce_1D2_N4_id
JUUBCHWRXWPFFH-UHFFFAOYSA-N	JUUBCHWRXWPFFH	OCCc1cc(O)c(O)cc1	OCCc1cc(O)c(O)cc1	Hydroxytyrosol	['Hydroxytyrosol', '10597-60-1', '3,4-Dihydroxyphenylethanol', '4-(2-hydroxyethyl)benzene-1,2-diol', '2-(3,4-Dihydroxyphenyl)ethanol', '3,4-Dihydroxyphenethyl Alcohol', 'dopet', '3-Hydroxytyrosol', '1,2-Benzenediol, 4-(2-hydroxyethyl)-', '2-(3,4-Dihydroxyphenyl)ethyl Alcohol', '4-(2-hydroxyethyl)-1,2-Benzenediol', 'beta-3,4-Dihydroxyphenylethyl alcohol', 'Dihydroxyphenylethanol', 'MFCD01320529', 'QEU0NE4O90', 'CHEBI:68889', '3,4-Dihydroxyphenethylalcohol', 'UNII-QEU0NE4O90', 'Dopaol', 'hydroxy tyrosol', '3,4-dihydroxy-1-benzeneethanol', '4-(2-Hydroxy-ethyl)-benzene-1,2-diol', 'HYDROXYTYROSOL [MI]', 'SCHEMBL44363', 'HYDROXYTYROSOL [INCI]', 'Hydroxy Tyrosol  (>85%)', 'HYDROXYTYROSOL [WHO-DD]', 'CHEMBL1950045', 'JUUBCHWRXWPFFH-UHFFFAOYSA-', 'DTXSID70147451', 'JUUBCHWRXWPFFH-UHFFFAOYSA-N', 'Ba 2774', 'BCP31094', 'HY-N0570', '2-(3,4-Di-hydroxyphenyl)-ethanol', 's3826', '3-Hydroxytyrosol, >=98% (HPLC)', '3-Hydroxytyrosol, analytical standard', 'AKOS003368868', 'AC-5308', 'CCG-266246', 'DB12771', 'AS-10017', 'SY017402', 'AM20020163', 'CS-0009107', 'D2756', 'FT-0600597', 'FT-0670206', 'NS00023400', 'EN300-117537', 'A801346', 'Q744577', 'Q-100040', 'BRD-K04809113-001-01-7', '3,4-Dihydroxyphenethyl Alcohol;3,4-Dihydroxyphenyl ethanol', 'InChI=1/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2', '3,4-DHPEA', 'Ba2774', 'DB-008830', 'DOPET; 3,4-Dihydroxyphenethyl alcohol; 3-Hydroxytyrosol', 'Hydroxytyrosol', 'Hydroxytyrosol', '10597-60-1']	154.062994	-0.34693	negative	mcebio	pluskal_mce_1D2_N4_id
QMGGMESMCJCABO-JARXUMMXSA-N	QMGGMESMCJCABO	O=C1C=CCC2C3CCC[N+]4([O-])CCCC(CN12)C34	O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34	Oxysophocarpine	"['Oxysophocarpine', '26904-64-3', 'Sophocarpine N-oxide', '58BVU7200M', 'Matridin-15-one, 13,14-didehydro-, 1-oxide', '(1R,2R,9S,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one', 'UNII-58BVU7200M', '(+)-oxysophocarpine', '(+)-SOPHOCARPINE N-OXIDE', 'HY-N0746', 'MFCD08689951', 'MS-23701', '1ST169198', 'J595.794J', 'MATRIDINE-13-ENE-15-ONE 1-OXIDE', 'CS-0009778', '13,14-DIDEHYDROMATRIDIN-15-ONE 1-OXIDE', 'Q27261585', ""1H,5H,10H-DIPYRIDO(2,1-F:3',2',1'-IJ)(1,6)NAPHTHYRIDIN-10-ONE, 2,3,6,7,7A,8,13,13A,13B,13C-DECAHYDRO-, 4-OXIDE, (4R,7AS,13AR,13BR,13CS)-"", 'Oxysophocarpine', 'Oxysophocarpine', '26904-64-3']"	262.168128	1.6603	positive	mcebio	pluskal_mce_1D2_N4_id
ZVTDLPBHTSMEJZ-JSZLBQEHSA-N	ZVTDLPBHTSMEJZ	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)N3Cc4c(C3)c(F)ccc4)CN2C1=O	CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4c(C3)c(F)ccc4)CN2C1=O	DANOPREVIR	['DANOPREVIR', '850876-88-9', 'ITMN-191', 'RO5190591', 'Danoprevir (ITMN-191)', 'RG7227', 'ITMN 191', 'Ganovo', 'Intermune ITMN-191', 'ITMN B', 'Danoprevir [USAN:INN]', 'UNII-911Z9PCQ5F', 'R7227 cpd', 'R05190591', '911Z9PCQ5F', 'RO-5190591', 'R 7227', 'R-05190591', 'RG 7227', 'R7227', '[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate', 'RG7227, ITMN-191, RO5190591', 'Danoprevir [USAN]', 'DANOPREVIR [INN]', 'DANOPREVIR [WHO-DD]', 'ITMN191', 'MLS006011139', 'CHEMBL258734', 'R 05190591', 'SCHEMBL2289034', 'BDBM50495950', 's1183', 'AKOS037515841', 'CCG-270417', 'DB11779', 'RG-7227', 'NCGC00346498-06', 'SMR004702916', 'SW219089-1', 'Danoprevir (RG7227,ITMN-191,RO5190591', 'J-515317', 'Q27271364', '(2R,6S,13aS,14aR,16aS,Z)-6-((tert-butoxycarbonyl)amino)-14a-((cyclopropylsulfonyl)carbamoyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoroisoindoline-2-carboxylate', '(2R,6S,13aS,14aR,16aS,Z)-6-(tert-butoxycarbonylamino)-14a-(cyclopropylsulfonylcarbamoyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoroisoindoline-2-carboxylate', '4-Fluoro-1,3-dihydro-2h-isoindole-2-carboxylic acid (2r,6s,13as,14ar,16as)-14a-(((cyclopropylsulfonyl)amino)carbonyl)-6-(((1,1-dimet hylethoxy)carbonyl)amino)-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a', 'ITMN-191; R7227; RO5190591; RG7227', 'DANOPREVIR', 'Danoprevir', '850876-88-9']	731.300027	3.034880000000004	both	mcebio	pluskal_mce_1D2_N5_id
WJEOLQLKVOPQFV-UHFFFAOYSA-N	WJEOLQLKVOPQFV	Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Masitinib	['Masitinib', '790299-79-5', 'AB1010', 'Masatinib', 'Masitinib (AB1010)', 'AB-1010', 'Masitinib [INN]', 'AB 1010', 'masican', 'Kinavet', 'Masiviera', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-thiazolyl]amino]phenyl]benzamide', 'N-(4-Methyl-3-((4-(pyridin-3-yl)thiazol-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'M59NC4E26P', 'N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide', 'CHEMBL1908391', 'CHEBI:63450', 'Masitinib (INN)', 'MFCD09954132', '4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)benzamide', '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide', 'N-(4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', '4-((4-Methylpiperazin-1-yl)methyl)-N-(4-methyl-3-((4-(pyridin-3-yl)-1,3-thiazol-2-yl)amino)phenyl)benzamide', 'Kinavet CA-1', 'masitinib methanesulfonate', 'UNII-M59NC4E26P', 'Mastinib', '4-((4-METHYLPIPERAZIN-1-YL)METHYL)-N-(4-METHYL-3-((4-PYRIDIN-3-YL-1,3-THIAZOL-2-YL)AMINO)PHENYL)BENZAMIDE', 'G65', 'MASITINIB [MI]', 'MASITINIB [MART.]', 'MASITINIB [WHO-DD]', 'MLS006010167', 'Masican (proposed trade name)', 'SCHEMBL717239', 'GTPL5656', 'EX-A080', 'WJEOLQLKVOPQFV-UHFFFAOYSA-N', 'DTXSID001000207', 'HMS3244J04', 'HMS3244J08', 'HMS3244J12', 'HMS3295G03', 'HMS3654I13', 'HMS3884E03', 'AMY14908', 'BCP01820', 'BDBM50355495', 'NSC755400', 'NSC800789', 's1064', 'AKOS005146325', 'AC-1908', 'BCP9000897', 'CCG-269680', 'CS-0134', 'DB11526', 'GS-6164', 'NSC-755400', 'NSC-800789', 'SB14844', 'NCGC00241103-01', 'NCGC00241103-03', 'NCGC00241103-04', 'NCGC00241103-06', 'NCGC00241103-09', '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)thiazol-2-yl]amino]phenyl]benzamide', 'AC-30632', 'HY-10209', 'SMR004701275', 'SY259010', 'NS00072058', 'SW219247-1', 'D10229', 'AB01274735-01', 'AB01274735_02', 'A839556', 'Q-201339', 'Q1907109', 'BRD-K71035033-001-01-4', '4-(4-Methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino) -phenyl]-benzamide', '4-(4-Methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-phenyl]-benzamide', '4-[(4-Methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2(3H)-ylidene]amino}phenyl)benzamide', 'N-[4-Methyl-3-[[4-(3-Pyridyl)-2-thiazolyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide', 'FT-0652399', 'EC-000.2316', '1048007-93-7', 'Masitinib (mesylate)', 'Masitinib mesylate', 'Masivet', 'AB-1010 mesylate', 'Masitinib mesilate', 'AB 1010 mesylate', 'ZK89EG3A18', '4-((4-Methylpiperazin-1-yl)methyl)-N-(4-methyl-3-((4-pyridin-3-yl-1,3-thiazol-2-yl)amino)phenyl)benzamide methanesulfonate', '4-((4-Methylpiperazin-1-yl)methyl)-N-(4-methyl-3-((4-pyridin-3-yl-1,3-thiazol-2-yl)amino)phenyl)benzamide methanesulphonate', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-THIAZOL-2-YLAMINO)-PHENYL]-BENZAMIDE METHANESULFONATE', 'Benzamide, 4-((4-methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-thiazolyl)amino)phenyl)-, methanesulfonate (1:1)', 'Benzamide, 4-((4-methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-thiazolyl)amino)phenyl)-, methanesulphonate (1:1)', '4-[(4-Methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide Mesylate', 'methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide', 'UNII-ZK89EG3A18', 'SCHEMBL1096348', 'DTXSID70146747', 'BCP30695', 'EX-A3996', 'MASITINIB MESILATE [WHO-DD]', 'YRB00793', 'HY-10209A', 'CS-1593', 'MASITINIB MESYLATE [GREEN BOOK]', 'MASITINIB METHANESULFONATE [MI]', 'SB14845', '928671-85-6', 'AC-30896', 'AS-56731', 'FT-0707180', 'C71194', 'MASITINIB MESYLATE [EMA EPAR VETERINARY]', 'A927557', 'Q27295645', 'AB1010 mesylate;AB-1010 mesylate;AB 1010 mesylate', 'Masitinib Mesylate Salt; Masitinib mesilate;AB 1010 Mesylate pound>>AB1010 Mesylate pound>>AB-1010 Mesylate', 'N-(4-Methyl-3-((4-(pyridin-3-yl)thiazol-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide methanesulfonate', 'N-(4-methyl-3-((4-(pyridin-3-yl)thiazol-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide methanesulfonate;', 'Masitinib', 'Masitinib (mesylate)', '1048007-93-7']	498.220181	3.5708400000000022	both	mcebio	pluskal_mce_1D2_N5_id
QJEBTCLOCMTSJU-UHFFFAOYSA-N	QJEBTCLOCMTSJU	Cc1c(C(=O)Nc2ccccc2)c(=O)n(-c2ccccn2)[nH]1	Cc1c(C(=O)Nc2ccccc2)c(=O)n(-c2ccccn2)[nH]1	DMT1 blocker 1	['DMT1 blocker 1', '1354790-56-9', '5-methyl-3-oxo-N-phenyl-2-pyridin-2-yl-1H-pyrazole-4-carboxamide', 'CHEMBL1933603', 'CHEMBL3145246', 'SCHEMBL14041248', 'SCHEMBL21294429', 'BDBM50361127', 'AKOS040732998', 'MS-24211', 'HY-126301', 'CS-0101639', 'G16907', 'DMT1 blocker 1', 'DMT1 blocker 1', '1354790-56-9']	294.111676	2.34117	both	mcebio	pluskal_mce_1D2_N5_id
CXMXRPHRNRROMY-UHFFFAOYSA-N	CXMXRPHRNRROMY	O=C(O)CCCCCCCCC(=O)O	O=C(O)CCCCCCCCC(=O)O	sebacic acid	['sebacic acid', 'DECANEDIOIC ACID', '111-20-6', '1,8-Octanedicarboxylic acid', '1,10-Decanedioic acid', 'Sebacinsaure', 'Decanedicarboxylic acid', 'n-Decanedioic acid', 'Acide sebacique', 'Sebacinsaeure', 'USAF HC-1', 'Ipomic acid', 'Seracic acid', 'NSC 19492', 'UNII-97AN39ICTC', '1,8-dicarboxyoctane', '26776-29-4', 'CCRIS 2290', 'EINECS 203-845-5', '97AN39ICTC', 'BRN 1210591', 'DTXSID7026867', 'CHEBI:41865', 'AI3-09127', 'NSC19492', 'NSC-19492', 'octane-1,8-dicarboxylic acid', 'POLY(SEBACIC ANHYDRIDE)', 'DTXCID806867', 'EC 203-845-5', '4-02-00-02078 (Beilstein Handbook Reference)', 'MFCD00004440', 'Sebacinsaure [German]', 'Acide sebacique [French]', 'SEBACIC ACID (MART.)', 'SEBACIC ACID [MART.]', 'SebacicAcid', 'CAS-111-20-6', 'n-Decanedioate', 'Iponic acid', 'disodium-sebacate', '4-oxodecanedioate', '1,10-Decanedioate', 'DECANEDIOC ACID', 'Sebacic acid, 94%', 'Sebacic acid, 99%', 'Dicarboxylic acid C10', '1i8j', '1l6s', '1l6y', '1,8-Octanedicarboxylate', 'WLN: QV8VQ', 'SEBACIC ACID [MI]', 'SCHEMBL3977', 'NCIOpen2_008624', 'SEBACIC ACID [INCI]', 'CHEMBL1232164', 'FEMA NO. 4943', '1,8-OCTANEDCARBOXYLIC ACID', 'Sebacic acid, >=95.0% (GC)', 'Tox21_201778', 'Tox21_303263', 'LMFA01170006', 's5732', 'AKOS000120056', 'CCG-266598', 'CS-W015503', 'DB07645', 'GS-6713', 'HY-W014787', 'NCGC00164361-01', 'NCGC00164361-02', 'NCGC00164361-03', 'NCGC00257150-01', 'NCGC00259327-01', 'BP-27864', 'NCI60_001628', 'FT-0696757', 'NS00011501', 'EN300-19796', 'C08277', 'A894762', 'Q413454', 'Q-201703', 'Z104475420', '301CFA7E-7155-4D51-BD2F-EB921428B436', '1,8-Octanedicarboxylic acid; Decanedioic acid; Octane-1,8-dicarboxylic acid', 'BBL011473', 'STL146585', 'DB-121158', 'C10-120', 'C10-140', 'C10-180', 'C10-220', 'C10-260', 'C10-298', 'sebacic acid', 'Decanedioic acid', '111-20-6']	202.120509	2.2764	negative	mcebio	pluskal_mce_1D2_N5_id
XMJAJFVLHDIEHF-CRBRZBHVSA-N	XMJAJFVLHDIEHF	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C=CC1=CCOC1=O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	42895-58-9	['42895-58-9', '14-Deoxy-11,12-didehydroandrographolide', '14-Deoxy-11,12-dehydroandrographolide', '11,12-Didehydro-14-deoxyandrographolide', 'AP-10', 'UNII-5S0X4YZJ0E', '5S0X4YZJ0E', '4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one', 'CHEBI:69808', '2(5H)-Furanone, 3-((1E)-2-((1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethenyl)-', '3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethenyl}furan-2(5H)-one', 'AP10', '14-dehydro Andrographolide;AP10', '14-dehydro Andrographolide', 'MLS001215174', 'CHEMBL361568', 'MEGxp0_000982', 'SCHEMBL20668923', 'SCHEMBL25411362', 'DTXSID301347789', 'HMS2881G03', 'HY-N1490', 'BBL010995', 'MFCD07778081', 'STK802121', 'AKOS005622504', 'CS-7534', 'NCGC00163645-01', 'NCGC00163645-02', 'AC-34799', 'SMR000543109', '14-Deoxy-11,12-didehydro andrographolide', '14-Deoxy-11,12-didehydroandrographolide;AP10', 'E80829', 'SR-01000814886', 'A1-06836', 'SR-01000814886-4', 'Q27138150', '14-Deoxy-11,12-didehydroandrographolide, analytical standard', '14-DEOXY-11,12-DEHYDROANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC]', '14-dehydro Andrographolide; AP10', '42895-58-9', '14-Deoxy-11,12-didehydroandrographolide', '42895-58-9']	332.198759	2.767800000000001	missing	mcebio	pluskal_mce_1D2_N5_id
WNJMKSOJWRDLLM-UHFFFAOYSA-N	WNJMKSOJWRDLLM	Cc1cc(OCCNC2CCN(C(=O)c3ccncc3)CC2)c(C)cc1	Cc1cc(OCCNC2CCN(C(=O)c3ccncc3)CC2)c(C)cc1	1309241-34-6	['1309241-34-6', 'GRP-60367', '(4-((2-(2,5-Dimethylphenoxy)ethyl)amino)piperidin-1-yl)(pyridin-4-yl)methanone', 'EX-A4393', 'AKOS040759498', 'GRP-60367?', 'BS-47687', 'HY-133735', 'CS-0130200', 'E75470', 'N-[2-(2,5-dimethylphenoxy)ethyl]-1-isonicotinoylpiperidin-4-amine', 'N-[2-(2,5-dimethylphenoxy)ethyl]-1-(pyridine-4-carbonyl)piperidin-4-amine', '[4-[2-(2,5-dimethylphenoxy)ethylamino]piperidin-1-yl]-pyridin-4-ylmethanone', 'GRP-60367 (hydrochloride)', '(4-((2-(2,5-Dimethylphenoxy)ethyl)amino)piperidin-1-yl)(pyridin-4-yl)methanone hydrochloride', 'GRP-60367 hydrochloride', 'HY-133735A', 'MS-26492', 'CS-0138441', '1309241-34-6', 'GRP-60367 (hydrochloride)', None]	353.210327	2.3450999999999995	positive	mcebio	pluskal_mce_1D2_N5_id
PYZRQGJRPPTADH-UHFFFAOYSA-N	PYZRQGJRPPTADH	Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1	Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1	lamotrigine	['lamotrigine', '84057-84-1', '6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine', 'Lamictal', 'Lamictal Cd', 'Lamictal XR', 'Lamotrigina', 'Lamotriginum', 'Lamitor', 'BW 430C', 'Lamotriginum [Latin]', 'Lamictal ODT', 'Lamotrigina [Spanish]', 'BW-430C', 'Labileno', '3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine', '1,2,4-Triazine-3,5-diamine, 6-(2,3-dichlorophenyl)-', 'C9H7Cl2N5', '3,5-Diamino-6-(2,3-dichlorophenyl)-as-triazine', 'BW430C', 'EINECS 281-901-8', 'LTG;BW430C', 'MFCD00865333', 'NSC-759171', 'UNII-U3H27498KS', 'CHEBI:6367', 'DTXSID2023195', 'HSDB 7526', 'U3H27498KS', 'CHEMBL741', 'MLS000069685', 'DTXCID203195', 'Lamotrigine [USAN:USP:INN:BAN]', 'Lamotriginum (Latin)', 'NSC 746307', 'NSC 759171', 'NCGC00015605-06', 'SMR000058464', 'LAMOTRIGINE (MART.)', 'LAMOTRIGINE [MART.]', 'LAMOTRIGINE (USP-RS)', 'LAMOTRIGINE [USP-RS]', 'LAMOTRIGINE (EP IMPURITY)', 'LAMOTRIGINE [EP IMPURITY]', '(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine', 'LAMOTRIGINE (EP MONOGRAPH)', 'LAMOTRIGINE (USP IMPURITY)', 'LAMOTRIGINE [EP MONOGRAPH]', 'LAMOTRIGINE [USP IMPURITY]', 'LAMOTRIGINE (USP MONOGRAPH)', 'LAMOTRIGINE [USP MONOGRAPH]', '1,2,4-TRIAZINE-3,5-DIAMINE, 6-(2,3-DICHLOROPHENYL)', 'Lamotrigine (USAN:USP:INN:BAN)', 'Lamictal (TN)', 'LTg', 'CAS-84057-84-1', 'SR-01000000187', 'Lamotirigine', 'Epilepax', 'Lamotrigine ER', 'EUR-1048', 'LAMOTRIGINEKit', 'zine-3,5-diamine', 'Lamotrigine- Bio-X', 'LAMICTALODT', 'LAMICTALXR', 'SUBVENITE', 'GI 267119X', 'Opera_ID_12', 'Tocris-1611', 'hydroxymethyl progesterone', 'LAMOTRIGINE [MI]', 'LAMOTRIGINE [INN]', 'LAMOTRIGINE [JAN]', 'Lopac-L-3791', 'LAMOTRIGINE [HSDB]', 'LAMOTRIGINE [USAN]', 'L 3791', 'lamotrigine extended-release', 'Lamotrigine Extended Release', 'Lopac0_000688', 'SCHEMBL35439', 'LAMOTRIGINE [WHO-DD]', 'MLS000759486', 'MLS001077325', 'MLS001423991', 'BIDD:GT0794', 'Lamotrigine (JAN/USP/INN)', 'lamotrigine chewable dispersible', 'Lamotrigine, >=98%, powder', 'GTPL2622', 'Lamotrigine, 1mg/ml in Ethanol', 'LAMOTRIGINE [ORANGE BOOK]', 'N03AX09', 'HMS2051C10', 'HMS2089M08', 'HMS2093P21', 'HMS2230L04', 'HMS3262I17', 'HMS3268G17', 'HMS3371O16', 'HMS3393C10', 'HMS3657A17', 'HMS3715H21', 'HMS3885M03', 'Pharmakon1600-01505610', 'AMY40805', 'BCP12156', 'HY-B0495', 'Lamotrigine 1.0 mg/ml in Methanol', 'Tox21_110179', 'Tox21_500688', 'BDBM50031299', 'HB0368', 'NSC746307', 'NSC759171', 's3024', 'AKOS005561147', 'Tox21_110179_1', '6-(2,2,4-triazine-3,5-diyldiamine', 'CCG-100856', 'DB00555', 'KS-1074', 'LP00688', 'NC00106', 'NSC-746307', 'SDCCGSBI-0050666.P003', 'SMP2_000303', 'NCGC00015605-01', 'NCGC00015605-02', 'NCGC00015605-03', 'NCGC00015605-04', 'NCGC00015605-05', 'NCGC00015605-07', 'NCGC00015605-08', 'NCGC00015605-09', 'NCGC00015605-10', 'NCGC00015605-23', 'NCGC00015605-24', 'NCGC00022936-02', 'NCGC00022936-04', 'NCGC00022936-05', 'NCGC00261373-01', 'AC-10298', 'AC-32483', 'BL166799', 'Lamotrigine 100 microg/mL in Acetonitrile', 'SBI-0050666.P002', '6-(2,3-Dichloro-phenyl)-[1,2,4]tria', 'EU-0100688', 'L0241', 'NS00000354', 'SW197486-3', 'D00354', 'EN300-120680', 'W13018', 'AB00384359-16', 'AB00384359_17', 'AB00384359_18', 'A840709', 'Q410346', '3,5-diamino-(2,3-dichlorophenyl)-1,2,4-triazine', 'Q-201221', 'SR-01000000187-2', 'SR-01000000187-4', 'SR-01000000187-7', 'BRD-K93460210-071-01-6', 'SR-01000000187-10', '3,5-diamino-6-(2,3,-dichlorophenyl)-1,2,4-triazine', 'F2173-0540', 'Z1532338577', '6-(2,3-Dichloro-phenyl)-[1,2,4]triazine-3,5-diamine', '6-[2,3-bis(chloranyl)phenyl]-1,2,4-triazine-3,5-diamine', 'Lamotrigine, British Pharmacopoeia (BP) Reference Standard', 'Lamotrigine, European Pharmacopoeia (EP) Reference Standard', '6-(2,3-Dichloro-phenyl)-[1,2,4]triazine-3,5-diamine(lamotrigine)', 'GI 267119X; 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine', 'Lamotrigine, United States Pharmacopeia (USP) Reference Standard', 'Lamotrigine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Lamotrigine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Lamotrigine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'IYJ', 'STK628377', 'DB-014839', 'FT-0602546', 'FT-0670713', 'FT-0670714', 'L-205', 'A11873', '6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine.', 'LTG; BW430C', 'lamotrigine', 'Lamotrigine', '84057-84-1']	255.007851	0.8685600000000004	positive	mcebio	pluskal_mce_1D2_N5_id
MDBUGPWBKWJULZ-CMDGGOBGSA-N	MDBUGPWBKWJULZ	Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ncc(C=Cc3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)cc1	Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ncc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)cc1	1205550-99-7	['1205550-99-7', 'AV-105', 'Deflouro-(p-tolylsulfonyloxy)-N-boc-florbetapir', 'UGK102X7LM', '(E)-2-[2-[2-[[5-[4-[Boc-(methyl)amino]styryl]-2-pyridyl]oxy]ethoxy]ethoxy]ethyl 4-Methylbenzenesulfonate', '(E)-2-[2-[2-[5-[4-[tert-butoxycarbonyl[methyl]amino]styryl]pyridine-2-yloxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate', 'Florbetapir F-18 starting material', '2-[2-[2-[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]pyridin-2-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate', '(E)-2-(2-(2-((5-(4-((tert-Butoxycarbonyl)(methyl)amino)styryl)pyridin-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate', 'Carbamic acid, N-methyl-N-(4-((1E)-2-(6-(2-(2-(2-(((4-methylphenyl)sulfonyl)oxy)ethoxy)ethoxy)ethoxy)-3-pyridinyl)ethenyl)phenyl)-, 1,1-dimethylethyl ester', 'UNII-UGK102X7LM', 'SCHEMBL2984820', 'SCHEMBL2984823', 'MDBUGPWBKWJULZ-CMDGGOBGSA-N', 'AV105', 'EX-A8267', 'AC8299', 'AKOS040750639', 'AV-105?', '(E)-2-(2-(2-(5-(4-(tert-butoxycarbonyl(methyl)amino)styryl)pyridin-2-yloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate', 'MS-30716', 'DB-189820', 'HY-120947', 'CS-0079702', '(e)-2-(2-(2-(2-tosyloxyethoxy)ethoxy)ethoxy)-5-(4-(tertbutoxycarbonyl (methyl)amino)styryl)pyridine', '1205550-99-7', 'AV-105', '1205550-99-7']	612.250537	4.634060000000004	positive	mcebio	pluskal_mce_1D2_N5_id
ZGXJTSGNIOSYLO-UHFFFAOYSA-N	ZGXJTSGNIOSYLO	NCC(=O)CCC(=O)O	NCC(=O)CCC(=O)O	5-Aminolevulinic acid	['5-Aminolevulinic acid', 'Aminolevulinic acid', '106-60-5', '5-Amino-4-oxopentanoic acid', '5-Aminolevulinate', 'delta-aminolevulinic acid', 'Pentanoic acid, 5-amino-4-oxo-', 'Aladerm', '5-Amino-4-oxovaleric acid', '5-ALA', 'Aminolevulinate', 'Kerastick', 'delta-ALA', '5-amino-4-oxo-pentanoic acid', '5-Aminolaevulinic acid', '5-amino-levulinate', 'Levulinic acid, 5-amino-', 'D-aminolevulinic acid', '5-amino-levulinic acid', 'CCRIS 8958', '5-Amino-4-oxopentanoate', 'EINECS 203-414-1', 'Amino-levulinic acid', 'DALA', 'UNII-88755TAZ87', 'CHEBI:17549', 'CHEMBL601', '88755TAZ87', '.delta.-aminolevulinic acid', '4-oxo-5-amino-pentanoic acid', 'DTXSID8048490', '5-azanyl-4-oxidanylidene-pentanoic acid', 'delta-aminolevulinate', 'Aminolevulinic', '5-AMINOLEVULINIC ACID (MART.)', '5-AMINOLEVULINIC ACID [MART.]', '5-Aminolaevulinate', 'SMR000857229', 'Acid, Aminolevulinic', 'Delta Aminolevulinic Acid', 'Acid, Delta-Aminolevulinic', 'BF-200 ALA', 'FVT', '5-aminolevulinic-acid', 'd-amino-levulinic acid', 'acido 5-aminolevulinico', 'Spectrum_001582', '5-Amino-4-oxovalerate', 'SpecPlus_000858', 'Spectrum2_001662', 'Spectrum3_001654', 'Spectrum4_000618', 'Spectrum5_001505', '5-amino-4-oxo-Pentanoate', 'SCHEMBL8243', 'BSPBio_003407', 'KBioGR_001176', 'KBioSS_002062', 'MLS001333097', 'MLS001333098', 'BIDD:GT0260', 'DivK1c_006954', 'SPBio_001843', 'GTPL4784', 'DTXCID4028464', 'KBio1_001898', 'KBio2_002062', 'KBio2_004630', 'KBio2_007198', 'KBio3_002627', 'HMS2231I19', 'HMS3259E22', 'HMS3369O14', 'AMINOLEVULINIC ACID [VANDF]', 'Levulinic acid, 5-amino- (8CI)', 'BCP23830', 'AC-054', 'AMINOLEVULINIC ACID [WHO-DD]', 'BDBM50240386', 'LMFA01100055', 'MFCD00044485', 'AKOS003587520', 'CS-W000450', 'DB00855', 'HY-W000450', 'NC00601', 'NCGC00178086-01', 'NCGC00178086-06', '.DELTA.-AMINOLEVULINIC ACID [MI]', 'AS-30950', 'Pentanoic acid, 5-amino-4-oxo- (9CI)', 'SBI-0206721.P001', 'FT-0620021', 'NS00001951', 'C00430', 'D07567', 'EN300-101562', 'AB00053763-07', 'AB00053763-08', 'AB00053763_09', 'AB00053763_10', 'A801471', 'Q238474', '35BEC718-C970-426A-9859-BF58284C60B4', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'Aminolevulinic Acid;ALA;5-Amino-4-oxopentanoic acid;5-amino-4-oxo-pentanoic acid;5-amino-4-keto-valeric acid', '4-Carboxy-2-Oxobutylamine', 'DB-040692', '5451-09-2', '5-Aminolevulinic acid (hydrochloride)', '5-Aminolevulinic acid hydrochloride', 'Aminolevulinic acid hydrochloride', '5-Amino-4-oxopentanoic acid hydrochloride', 'Levulan', 'Levulan Kerastick', '5-Aminolevulinic acid HCl', 'Gliolan', 'Aminolevulinic Acid HCl', 'Ameluz', 'delta-Aminolevulinic acid hydrochloride', 'MFCD00012869', 'Alaglio', 'Gleolan', 'Alabel', 'Pentanoic acid, 5-amino-4-oxo-, hydrochloride', '5-Aminolevulinic acid, HCl', '5-Aminolevulinate hydrochloride', 'NSC-18509', 'V35KBM8JGR', '5-aminolevulinic acid hydrochloride salt', '.delta.-Aminolevulinic acid hydrochloride', '5-Amino-4-oxopentanoic acid;hydrochloride', 'NPC-07', 'DTXSID5045914', '(4-carboxy-2-oxobutyl)azanium;chloride', '5-AMINO-15N-LEVULINIC ACID HCL', '5-AMINO-4-OXOPENTANOIC ACID HCL', 'Aminolevulinic acid hydrochloride [USAN]', 'NCGC00095111-01', 'DTXCID3025914', '5-amino-4-oxopentanoic acid hydrochloride;5-Amino-4-oxopentanoic acid', '116571-80-3', 'CAS-5451-09-2', '5-amino-levulinic acid hydrochloride', '5-Aminolevulinic acid hydrochloride, >=97.0% (AT)', 'AlaCare', 'ALA hydrochloride', 'EINECS 226-679-5', 'Gleolan (TN)', 'Levulan (TN)', 'Ameluz (TN)', 'NSC 18509', 'ALA HCl', 'ALA-PDT', 'Levulinic acid, 5-amino-, hydrochloride', 'UNII-V35KBM8JGR', '5-Amino-3-oxopentanoic acid (hydrochloride)', '5-aminolevulinic acid.HCl', 'ALA;5-ALA', '5-Amino Levulinic Acid HCl', 'Pentanoic acid, hydrochloride', '5-amino-4-keto-valeric acid', 'SCHEMBL192308', 'SPECTRUM1504184', 'CHEMBL1200582', 'CHEBI:132969', 'HMS1922F13', 'PD-P-506-A', 'Pharmakon1600-01504184', '5 ALA HCL (TRIVIAL NAME)', 'ACT05562', 'ALBB-023627', 'BCP02161', 'HY-N0305', 'NSC18509', '5-amino levulinic acid hydrochloride', 'Tox21_111426', 'CCG-39079', 'NSC758687', 'AKOS015904495', 'AMINOLEVULINIC ACID HCL [INCI]', 'Tox21_111426_1', 'AC-4252', 'BCP9000174', 'GS-3020', 'NSC-758687', '4-carboxy-2-oxobutan-1-aminium chloride', '5-Aminolevulinic acid hydrochloride, GMP', 'NCGC00095111-02', 'NCGC00095111-03', 'NCGC00178086-03', '5451-09-2 (HCl)', 'SY017972', 'DB-005367', '5-Aminolevulinic acid hydrochloride, >=98%', 'A0325', 'AM20100341', 'S2553', 'SW218068-2', 'Aminolevulinic acid hydrochloride (JAN/USAN)', 'A-6100', 'A-6102', 'A-6103', 'A-6105', 'AMINOLEVULINIC ACID HYDROCHLORIDE [JAN]', 'D02908', 'EN300-748883', 'AMINOLEVULINIC ACID HYDROCHLORIDE [MART.]', 'AMINOLEVULINIC ACID HYDROCHLORIDE [USP-RS]', 'AMINOLEVULINIC ACID HYDROCHLORIDE [WHO-DD]', '.DELTA.-AMINOLEVULINIC ACID HYDROCHLORIDE [MI]', '5-AMINOLEVULINIC ACID HYDROCHLORIDE [EMA EPAR]', 'AMINOLEVULINIC ACID HYDROCHLORIDE [ORANGE BOOK]', 'Q27291473', 'AMINOLEVULINIC ACID HYDROCHLORIDE [USP MONOGRAPH]', 'Z1741972992', '0C1E43DB-1221-4963-BFA4-18D3170000A4', '5-Aminolevulinic acid hydrochloride, particle size < 0.25 mm', 'AMINOLEVULINIC ACID HYDROCHLORIDE COMPONENT OF SONALA001', 'AMINOLEVULINIC ACID HYDROCHLORIDE COMPONENT OF SONALA-001', '5-Aminolevulinic acid hydrochloride, BioReagent, suitable for cell culture, powder, >=98%', 'Aminolevulinic Acid HCl; Aminolevulinic Acid hydrochloride;ALA; 5-ALA;Aminolevulinic acid', 'Aminolevulinic acid hydrochloride, United States Pharmacopeia (USP) Reference Standard', '5-ALA (hydrochloride); δ-Aminolevulinic acid (hydrochloride); 5-Amino-4-oxopentanoic acid (hydrochloride)', '5-Aminolevulinic acid', '5-Aminolevulinic acid (hydrochloride)', '5451-09-2']	131.058243	-0.6210000000000004	missing	mcebio	pluskal_mce_1D2_N5_id
XLPAINGDLCDYQV-SDTWUMECSA-N	XLPAINGDLCDYQV	CC(C)=CCCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3	CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3	Elemonic acid	['Elemonic acid', 'BETA-ELEMONICACID', '28282-25-9', 'beta-Elemonic acid', 'beta-elemonic', 'CHEMBL479910', 'SCHEMBL5605727', 'DTXSID40590814', 'HMS3887E03', 'HY-N2454', 'BDBM50039667', 's9408', 'AKOS016036180', 'CCG-269281', 'AS-76965', 'CS-0022682', '(2S)-2-[(1S,3aS,5aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,4H,5H,5aH,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid', '(2S)-6-methyl-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid', 'Elemadienonic acid', 'b-Elemonic acid', '3-oxo Tirucallic Acid', '3-Oxotirucallenoic Acid', 'MFCD32661885', 'β-Elemonic acid', 'Elemonic acid', 'β-Elemonic acid', '28282-25-9']	454.344695	7.752000000000009	missing	mcebio	pluskal_mce_1D2_N5_id
QQKAHDMMPBQDAC-CQSZACIVSA-N	QQKAHDMMPBQDAC	COc1cc2c3c(c1OC)-c1ccccc1CC3NCC2	COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3NCC2	N-Nornuciferine	['N-Nornuciferine', '4846-19-9', '(R)-Nornuciferine', 'Daechualkaloid E', '(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline', '1,2-Dimethoxynoraporphine', 'Sanjoinine Ia', 'N-Desmethylnuciferine', '6a.beta.-Noraporphine, 1,2-dimethoxy-', 'CHEMBL1164391', 'QQKAHDMMPBQDAC-CQSZACIVSA-N', 'HY-N2129', 'MFCD26406146', '1,2-Dimethoxy-6a.beta.-noraporphine', '4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (R)-', 'AC-34564', 'AS-82975', 'CS-0018680', 'A871917', '(R)-5,6,6a,7-Tetrahydro-1,2-dimethoxy-4H-dibenzo[de,g]quinoline', '1,2-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline #', '4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (6aR)-', '(9R)-15,16-dimethoxy-10-azatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadeca-1(16),2,4,6,13(17),14-hexaene', '(9R)-15,16-dimethoxy-10-azatetracyclo[7.7.1.0?,?.0??,??]heptadeca-1(16),2,4,6,13(17),14-hexaene', 'N-Normuciferine', 'N-Nornuciferine', 'N-Nornuciferine', '4846-19-9']	281.141579	1.64473	missing	mcebio	pluskal_mce_1D2_N6_id
JBGSWIBJAGBGOP-UHFFFAOYSA-N	JBGSWIBJAGBGOP	COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2	COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2	Dehydronuciferine	['Dehydronuciferine', '7630-74-2', '5,6-Dihydro-1,2-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline', '1,2-Dimethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline', '15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene', 'Dehydronuciferin', '15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadeca-1(17),2(7),3,5,8,13,15-heptaene', 'Nuciferine, 10a,11-dehydro-', 'Y87HRZ3K29', 'CHEMBL2316501', 'CHEBI:174097', 'DTXSID801183819', 'HY-N4261', 'NSC785154', 'ZB1875', 'AKOS037515219', 'NSC-785154', 'AC-34648', 'MS-24198', 'Aporphine, 6a,7-didehydro-1,2-dimethoxy-', 'CS-0032561', 'F82186', '4H-Dibenzo[de,g]quinoline, 5,6-dihydro-1,2-dimethoxy-6-methyl-', '15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaene', 'Dehydronuciferine', 'Dehydronuciferine', '7630-74-2']	293.141579	1.78552	positive	mcebio	pluskal_mce_1D2_N6_id
QDLHCMPXEPAAMD-QAIWCSMKSA-N	QDLHCMPXEPAAMD	COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1OC(C)=O	COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O	wortmannin	['wortmannin', '19545-26-7', 'Wartmannin', 'KY 12420', 'Antibiotic SL-2052', 'SL-2052', 'MFCD00133927', 'NSC221019', 'XVA4O219QW', 'KY-12420', 'MLS002703028', 'CHEMBL428496', 'CHEBI:52289', 'NSC-627609', '(1S,6bR,9aS,11R,11bR)-1-(methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate', 'C23H24O8', '(1alpha,11alpha)-11-(Acetyloxy)-1-(methoxymethyl)-2-oxaandrosta-5,8-dieno(6,5,4-bc)furan-3,7,17-trione', '(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate', '(1S,6bR,9aS,11R,11bR)-1-(methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-3,6,6b,7,8,9,9a,10,11,11b-decahydro-1H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate', '(1S,6bR,9aS,11R,11bR)-1-(methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-3,6,6b,7,8,9,9a,10,11,11b-decahydro-1H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate.', '(1S,6bR,9aS,11R,11bR)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate', 'UNII-XVA4O219QW', 'wortmanin', 'NSC627609', 'Wortmannin, Wm', '3H-FURO(4,3,2-DE)INDENO(4,5-H)-2-BENZOPYRAN-3,6,9-TRIONE, 11-(ACETYLOXY)-1,6B,7,8,9A,10,11,11B-OCTAHYDRO-1-(METHOXYMETHYL)-9A,11B-DIMETHYL-, (1S,6BR,9AS,11R,11BR)-', '3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 11-(acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11R,11bR)-', 'SL-2052;KY-12420', 'nchembio866-comp1', 'NSC 627609', 'BRN 0067676', 'WORTMANNIN [MI]', '(+)-WORTMANNIN', 'SCHEMBL4531', 'BSPBio_001232', '4-19-00-03134 (Beilstein Handbook Reference)', 'cid_312145', 'GTPL6060', 'MEGxm0_000446', 'DTXSID8040642', 'Wortmannin,Penicillium wortmannin', 'ACon0_000951', 'BDBM15234', 'QDLHCMPXEPAAMD-QAIWCSMKSA-N', 'HMS1792N13', 'HMS1990N13', 'HMS3403N13', 'Wortmannin, Penicillium funiculosum', 'EX-A1930', 's2758', 'ST-415', 'AKOS027327288', 'Wortmannin - CAS 19545-26-7', 'CCG-208290', 'CS-5073', 'DB08059', 'KY12420', 'NSC-221019', 'Wortmannin, from Penicillium funiculosum', 'Wortmannin; SL-2052; KY-12420', 'NCGC00163485-01', 'NCGC00163485-02', 'AC-35862', 'BS-16306', 'HY-10197', 'NCI60_001835', 'SMR001566836', 'W0007', 'CU-00000000011-1', 'J-012661', 'BRD-K87343924-001-02-4', '3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE', 'Wortmannin, from Penicillium funiculosum, >=98% (HPLC and TLC)', '3H-furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 11-(acetyloxy)-1,', '(1R,6bR,9aS,11R,11bR)-1-(methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b- decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate', '(1S,6bR,9aS,11R,11bR)-1-(methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-ylacetate', '(1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4,', '[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate', '2-Oxaandrosta-5,5,4-bc]furan-3,7,17-trione, 11-(acetyloxy)-1-(methoxymethyl)-, (1.alpha.,11.alpha.)-', '3H-Furo[4,2-de]indeno[4,5,-h]-2-benzopyran-3,6,9-trione, 11-(Acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6br,9aS,11R,11bR)', '3H-Furo[4,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 11-(acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6br,9aS,11R,11bR)', '3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 11-(acetyloxy)-1,6b,7,8,9a,10,11,11b-', '3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione,11-(acetyloxy)-1,6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11R,11bR)-', '6b,7,8,9a,10,11,11b-octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11R,11bR)-', 'octahydro-1-(methoxymethyl)-9a,11b-dimethyl-, [1S-(1alpha,6baalpha,9abeta,11alpha,11bbeta)]-', 'Pi 3-Kinase Inhibitor', 'SL-2052; KY-12420', 'wortmannin', 'Wortmannin', '19545-26-7']	428.147118	2.3722700000000003	missing	mcebio	pluskal_mce_1D2_N6_id
NWXMGUDVXFXRIG-WESIUVDSSA-N	NWXMGUDVXFXRIG	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3CC12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3C[C@@H]12	Tetracycline zwitterion	['Tetracycline zwitterion', 'CHEBI:77932', '(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11-tetrahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate', 'tetracycline', '60-54-8', 'Deschlorobiomycin', 'Tsiklomitsin', 'Abramycin', 'Tetracyclinum', 'Tsiklomistsin', 'Tetracyclin', 'Achromycin', 'Tetraciclina', 'Solvocin', 'Sumycin', 'Ambramycin', 'Tetrazyklin', 'Cyclopar', 'Liquamycin', 'Omegamycin', 'Panmycin', 'Tetracyn', 'Tetradecin', 'Tetrafil', 'Tetraverine', 'Vetacyclinum', 'Tetra-Co', 'Achromycin V', 'Abricycline', 'Agromicina', 'Ambramicina', 'Biocycline', 'Cefracycline', 'Criseociclina', 'Democracin', 'Hostacyclin', 'Lexacycline', 'Limecycline', 'Mericycline', 'Neocycline', 'Orlycycline', 'Purocyclina', 'Roviciclina', 'Ciclibion', 'Copharlan', 'Micycline', 'Tetrabon', 'Veracin', 'Amycin', 'Tetracycline base', 'SK-Tetracycline', 'Tetracycline II', 'Cyclomycin', 'Tetracycl', 'Tetracycline HCl', 'Tetracycline I', 'Bio-tetra', 'Brodspec', 'CHEBI:27902', 'Piracaps (base)', 'Centet (base)', 'Achromycin (naphthacene derivative)', 'Ala-Tet', 'Tetracyclinehydrate', 'Tetracyclinum [INN-Latin]', 'Tetraciclina [INN-Spanish]', 'UNII-F8VB5M810T', 'NSC-108579', 'Cefracycline suspension', 'CCRIS 9483', 'F8VB5M810T', '(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'DTXSID7023645', 'HSDB 3188', 'EINECS 200-481-9', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-', 'Vetquamycin-324 (free base)', 'Liquamycin (Veterinary)', 'DTXCID703645', 'EC 200-481-9', 'Tetracycline (internal use)', 'Tetracycline [USP:INN:BAN:JAN]', 'PYLERA COMPONENT TETRACYCLINE', 'Supramycin', 'MFCD00151232', 'NSC108579', '60-54-8 (FREE BASE)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-', 'TETRACYCLINE COMPONENT OF PYLERA', 'E701', 'T-125', '6-Methyl-1,11-dioxy-2-naphthacenecarboxamide', 'Tetracyclinum (INN-Latin)', 'Tetraciclina (INN-Spanish)', 'TETRACYCLINE (MART.)', 'TETRACYCLINE [MART.]', '(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,1 0,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', 'TETRACYCLINE (EP MONOGRAPH)', 'TETRACYCLINE (USP IMPURITY)', 'Tetracycline (USP:INN:BAN:JAN)', 'TETRACYCLINE [EP MONOGRAPH]', 'TETRACYCLINE [USP IMPURITY]', 'TETRACYCLINE (USP MONOGRAPH)', 'TETRACYCLINE [USP MONOGRAPH]', 'Bristaciclin alpha', '(4R,4AS,5AS,6S,12AS)-4-(DIMETHYLAMINO)-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', 'Sumycin (TN)', 'LYMECYCLINE IMPURITY H (EP IMPURITY)', 'LYMECYCLINE IMPURITY H [EP IMPURITY]', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-', '6416-04-2 (3H2O)', 'Economycin', 'Vetquamycin', 'Tetracycline (JAN/USP/INN)', 'SR-01000000212', 'Tetrabid Organon', 'VETRACYCLINUM', 'Spectrum_001034', 'Tetracycline, EP grade', 'Prestwick0_000140', 'Prestwick1_000140', 'Prestwick2_000140', 'Prestwick3_000140', 'Spectrum2_001329', 'Spectrum3_000565', 'Spectrum4_000352', 'Spectrum5_001112', 'TETRACYCLINE [MI]', 'TETRACYCLINE [INN]', 'TETRACYCLINE [JAN]', 'TETRACYCLINE [HSDB]', 'SCHEMBL3098', 'TETRACYCLINE [VANDF]', 'BSPBio_000220', 'BSPBio_001950', 'KBioGR_000783', 'KBioSS_001514', 'BIDD:GT0653', 'DivK1c_000827', 'SCHEMBL537050', 'TETRACYCLINE [WHO-DD]', 'Tetracycline Intramuscular Vet', 'SPBio_001457', 'SPBio_002159', 'BPBio1_000242', 'SCHEMBL2116649', 'SCHEMBL2116661', 'SCHEMBL21271987', 'GTPL10927', 'KBio1_000827', 'KBio2_001514', 'KBio2_004082', 'KBio2_006650', 'KBio3_001450', 'A01AB13', 'D06AA04', 'J01AA07', 'S01AA09', 'S02AA08', 'S03AA02', 'TETRACYCLINE [GREEN BOOK]', 'NINDS_000827', 'HMS2090B04', 'TETRACYCLINE [ORANGE BOOK]', 'Tetracycline, >=98.0% (NT)', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', 'HY-A0107', 'RKL10088', 'Tetracycline, >=88.0% (HPLC)', 'Tox21_300150', 'BDBM50237605', 's4490', 'AKOS024277860', 'AKOS026749977', 'CS-8188', 'DB00759', 'Tetracycline dried down 2.5 microg/mL', 'CAS-60-54-8', 'IDI1_000827', 'NCGC00017323-03', 'NCGC00017323-04', 'NCGC00017323-05', 'NCGC00017323-07', 'NCGC00017323-15', 'NCGC00142507-02', 'NCGC00254063-01', 'BT166207', 'SBI-0051530.P003', 'NS00000577', 'T3971', 'C06570', 'D00201', 'EN300-374118', 'AB00053550-04', 'AB00053550_05', 'AB00053550_06', 'Q193045', 'SR-01000000212-3', 'Z2144222809', 'OXYTETRACYCLINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '(4S,4aS,5aS,6S,12aS)-2-[Amino(hydroxy)methylene]-4beta-(dimethylamino)-1,2,3,4,4a,5,5a,6,11,12a-decahydro-6alpha,10,12,12abeta-tetrahydroxy-6-methylnaphthacene-1,3,11-trione', '64-75-5', 'Tetracycline (hydrochloride)', 'TETRACYCLINE HYDROCHLORIDE', 'Achromycin hydrochloride', 'Bristacycline', 'Sustamycin', 'Tetracycline.HCl', 'Neocycline b', 'Vetquamycin 324', 'Telotrex', 'NCI-C55561', 'NSC-757338', 'Quatrex', 'DTXSID6021321', 'P6R62377KV', 'Dumocyclin', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride', '64-75-5 (HCl)', '(4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride', 'DTXCID701321', 'Hostacycline', 'Mephacyclin', 'Quadracycline', 'Remicyclin', 'Stilciclina', 'Tetrabakat', 'Tetracompren', 'Tetralution', 'Tetramavan', 'Topicycline', 'Triphacyclin', 'Actisite', 'Artomycin', 'Diacycine', 'Partrex', 'Piracaps', 'Ricycline', 'Subamycin', 'Tefilin', 'Tetrabid', 'Tetrablet', 'Tetracaps', 'Tetrakap', 'Tetramed', 'Tetrosol', 'Paltet', 'Qidtet', 'Retet', 'Teline', 'Unicin', 'Tetra-wedel', 'Neocyclin B', 'Ro-Cycline', 'TetraSURE', 'Tet-cy', 'Tetra-D', 'Vetquamycin-324', 'Cancycline-250', '(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride', '2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride,(4S,4aS,5aS,6S,12aS)-', 'Cefracycline tablets', 'Tetracycline chloride', 'Panmycin hydrochloride', 'Sentry av ornacycline', 'T-250 Capsules', 'Tetracyn hydrochloride', 'Tetraciclina cloridrato', 'ALA TET', 'Chlorowodorku tetracykliny', 'MFCD00078142', 'Chlorhydrate de tetracycline', 'UNII-P6R62377KV', 'CCRIS 2351', 'SR-05000001723', '(-)-Tetrahcycline hydrochloride', 'Tetracycline hydrochloride [JAN]', 'Tetraciclina cloridrato [Italian]', 'Chlorowodorku tetracykliny [Polish]', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride', 'Prestwick_434', 'EINECS 200-593-8', 'Bristacycline (TN)', 'Chlorhydrate de tetracycline [French]', 'Tetracycline hydrochloride [USP:JAN]', 'Tetracycline hydrochloride (internal use)', 'AI3-50120', 'CAS-64-75-5', 'NCGC00016291-01', 'Tetracyclini hydrochloridum', 'EC 200-593-8', 'U-5965', 'SCHEMBL34248', 'SPECTRUM1500566', 'CHEMBL454950', 'NCI-c55561;Tetracycline HCl', 'Tetracycline hydrochloride, powder', 'HMS1568K22', 'HMS1921C19', 'Pharmakon1600-01500566', 'HY-B0474', 'Tox21_110355', 'Tox21_200516', 'CCG-39267', 'NSC757338', 's2574', 'AKOS015951263', 'Tox21_110355_1', 'BCP9000227', 'KS-1431', 'NSC 757338', 'Tetracycline hydrochloride (JP17/USP)', 'TETRACYCLINE HYDROCHLORIDE [MI]', 'NCGC00017323-08', 'NCGC00180907-01', 'NCGC00180907-02', 'NCGC00258070-01', '(4S,6S,12aS,4aS,5aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,1 1-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide, chloride', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S,4aS,5aS,6S,12aS)-', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-', 'TETRACYCLINE HYDROCHLORIDE [MART.]', 'TETRACYCLINE HYDROCHLORIDE [VANDF]', 'BCP0726000161', 'TETRACYCLINE HYDROCHLORIDE [USP-RS]', 'TETRACYCLINE HYDROCHLORIDE [WHO-DD]', 'TETRACYCLINE HYDROCHLORIDE [WHO-IP]', 'SW196293-4', 'D02122', 'D92606', 'TETRACYCLINE HYDROCHLORIDE [GREEN BOOK]', 'TETRACYCLINE HYDROCHLORIDE [ORANGE BOOK]', 'TETRACYCLINE HYDROCHLORIDE [EP MONOGRAPH]', 'APT T3X COMPONENT TETRACYCLINE TETRACYCLINE', 'APT-T3X COMPONENT TETRACYCLINE TETRACYCLINE', 'HELIDAC COMPONENT TETRACYCLINE HYDROCHLORIDE', 'TETRACYCLINE HYDROCHLORIDE [USP MONOGRAPH]', 'TETRACYCLINI HYDROCHLORIDUM [WHO-IP LATIN]', 'SR-01000000212-4', 'SR-05000001723-2', 'Q27286287', 'TETRACYCLINE HYDROCHLORIDE COMPONENT OF HELIDAC', 'TETRACYCLINE TETRACYCLINE COMPONENT OF APT T3X', 'Tetracycline hydrochloride 100 microg/mL in Acetonitrile', 'Tetracycline hydrochloride, meets USP testing specifications', 'Tetracycline hydrochloride, VETRANAL(TM), analytical standard', 'Tetracycline hydrochloride, >=95% (European Pharmacopoeia HPLC assay)', 'Tetracycline hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Tetracycline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Tetracycline hydrochloride, powder, BioReagent, suitable for cell culture', 'Tetracycline hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Tetracycline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(4S,4AS,5AS,6S,12AR)-4-(DIMETHYLAMINO)-1,6,10,11,12A-PENTAHYDROXY-6-METHYL-3,12-DIOXO-3,4,4A,5,5A,6,12,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE HYDROCHLORIDE', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamidehydrochloride', '(4S,4AS,5aS,6S,12aS)-4-(Dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide hydrochloride', '(4S,4aS,5aS,6S,12aS,Z)-2-(amino(hydroxy)methylene)-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4a,5a,6,12a-tetrahydrotetracene-1,3,12(2H,4H,5H)-trione hydrochloride', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aS,6S,12aS)-', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, MONOHYDROCHLORIDE, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S-(4alpha,4aalpha,5aalpha,6beta,12alpha))-', 'Tetracycline zwitterion', 'Tetracycline (hydrochloride)', '64-75-5']	444.153266	-0.942829999999998	both	mcebio	pluskal_mce_1D2_N6_id
MTENKDNBVMPHAS-UHFFFAOYSA-N	MTENKDNBVMPHAS	CN(C)c1cc2c(cc1)cc1ccc(=[N+](C)C)cc-1o2	CN(C)c1cc2c(cc1)cc1ccc(=[N+](C)C)cc-1o2	3,6-bis(dimethylamino)xanthylium	['3,6-bis(dimethylamino)xanthylium', 'pyronin Y cation', '17817-77-5', '[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium', 'Pyronine G;C.I. 45005', 'CHEBI:90416', 'Schultz No. 853', '6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium', 'MLS001359873', 'SMR001224393', 'pyronin G cation', '[6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium', '[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chloride', 'pyronin G(1+)', 'pyronin Y(1+)', 'Pyronin G (*chloride*)', 'Pyronine Y (*chloride*)', 'Pyronin GS (*chloride*)', 'cid_7085', 'Pyronine GS (*chloride*)', 'Pyronine GY (*chloride*)', 'Pyronin Yellow (*chloride*)', 'SCHEMBL1263864', 'CHEMBL1622093', 'SCHEMBL12620685', 'BDBM83985', 'DTXSID90861687', 'KUC108640N', 'C.I. 45010 (*chloride*)', 'Xanthylium, 3,6-bis(dimethylamino)-', 'AKOS025311072', 'KSC-19-117', 'NCGC00247302-01', 'Q27162529', '[6-(dimethylamino)-3-xanthenylidene]-dimethylammonium;chloride', '[6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium;chloride', '[6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium;chloride', '3-(Dimethyliminio)-6-(dimethylamino)-3H-xanthene', '(6-Dimethylamino-Xanthen-3-Ylidene)-Dimethyl-Ammonium Chloride', '92-32-0', 'Pyronin Y', 'Pyronine Y', 'Pyronine', 'Pyronin G', 'Pyronin Yellow', 'Pyronine G', 'C.I. 45005', 'Xanthylium, 3,6-bis(dimethylamino)-, chloride', '3,6-Bis(dimethylamino)xanthylium chloride', 'MFCD00011725', 'C17H19ClN2O', 'CHEBI:8682', 'N-[6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium chloride', 'AMMONIUM, (6-(DIMETHYLAMINO)-3H-XANTEN-3-YLIDENE)DIMETHYL-, CHLORIDE', 'NSC-10454', 'W659G165T1', 'Methyl pyronin', 'Pyronin J', 'Pyronine ZH', 'Tetramethyl pyronin', 'tetramethyldiaminoxanthylium chloride', 'EINECS 202-147-8', 'NSC 10454', 'Pyronin', 'AI3-52862', 'UNII-W659G165T1', 'PYRONINE Y [MI]', 'SCHEMBL1263862', 'CHEMBL1486690', 'DTXSID8059051', '[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride', 'HMS3020H13', 'Pyronin Y, for NA electrophoresis', 'HY-D0971', 'NSC10454', 'HB0822', 'AKOS005267240', 'AKOS015916487', 'CS-7516', 'Methanaminium, N-(6-(dimethylamino)-3H-xanthen-3-ylidene)-N-methyl-, chloride', '3,6-Bis(dimethylamino)xanthyliumchloride', 'CI-45005', 'MS-24375', '3,6-bis(dimethylamino)-xanthylium chloride', 'F71538', 'Pyronin Y, for microscopy (Bot., Fl., Hist.)', 'Q2120020', '3,6-BIS(DIMETHYLAMINO)XANTHYLIUM CHLORIDE (1:1)', 'Xanthylium, 3,6-bis(dimethylamino)-, chloride (1:1)', '6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium chloride', 'Pyronin Y, certified by the Biological Stain Commission, Dye content 50 %', 'Pyronine G; C.I. 45005', '3,6-bis(dimethylamino)xanthylium', 'Pyronin Y', '92-32-0']	267.14919	2.34624	positive	mcebio	pluskal_mce_1D2_N6_id
XIIOFHFUYBLOLW-UHFFFAOYSA-N	XIIOFHFUYBLOLW	COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1	COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1	Selpercatinib	['Selpercatinib', '2152628-33-4', 'Retevmo', 'CEGM9YBNGD', 'Serpercatinib', 'Ret inhibitor loxo-292', 'LY3527723', 'LOXO292', 'Selpercatinib [INN]', 'Selpercatinib [USAN]', 'UNII-CEGM9YBNGD', 'Selpercatinib(LOXO-292)', '6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile', 'LY-3527723', 'WHO 10967', '6-(2-hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile', '6-(2-Hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]hept-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile', '6-(2-Hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo(3.1.1)heptan-3-yl)pyridin-3-yl)pyrazolo(1,5-a)pyridine-3-carbonitrile', 'Pyrazolo(1,5-a)pyridine-3-carbonitrile, 6-(2-hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxy-3-pyridinyl)methyl)-3,6-diazabicyclo(3.1.1)hept-3-yl)-3-pyridinyl)-', 'example 163 (WO2018071447A1)', 'example 163 [WO2018071447A1]', 'selpercatinibum', '6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile', 'Pyrazolo[1,5-a]pyridine-3-carbonitrile, 6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]hept-3-yl]-3-pyridinyl]-', 'Retevmo (TN)', 'SELPERCATINIB [MI]', 'SELPERCATINIB [JAN]', 'LOXO-292; Selpercatinib', 'Selpercatinib [USAN:INN]', 'SELPERCATINIB [WHO-DD]', 'CHEMBL4559134', 'SCHEMBL20071478', 'Selpercatinib (JAN/USAN/INN)', 'GTPL10318', 'RET Kinase Inhibitor LOXO-292', 'BDBM296429', 'DTXSID901026442', 'SELPERCATINIB [ORANGE BOOK]', 'BCP29047', 'CLD62833', 'EX-A2859', 'NSC818434', 's8781', 'ZB1574', 'US10112942, Example 163', 'US10112942, Example 166', 'US10112942, Example 183', 'AKOS037649115', 'NSC-818434', 'AC-31588', 'BS-16622', 'LOXO-292;LOXO 292;LOXO292', 'Selpercatinib (LOXO-292, ARRY-192)', 'HY-114370', 'CS-0084279', 'D11713', 'D77980', 'A929273', 'EN300-27032767', '6-(2-Hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo(3.1.1)heptan-3-yl)pyridin-3-yl)pyrazolo(1,5-a)pyridine-3-carbonitril', 'LOXO-292', 'Selpercatinib', 'Selpercatinib', '2152628-33-4']	525.248838	1.2753000000000008	positive	mcebio	pluskal_mce_1D2_N6_id
ORJVQPIHKOARKV-OAHLLOKOSA-N	ORJVQPIHKOARKV	COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2	COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2	Nuciferine	['Nuciferine', '475-83-2', 'Nuciferin', 'l-Nuciferine', 'Sanjoinine E', '(-)-nuciferine', '(-)-Nucipherine', '(R)-1,2-Dimethoxyaporphine', '(R)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline', 'W26UEB90B7', '4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (R)-', 'l-5,6-Dimethoxyaporphine', '1,2-Dimethoxy-6abeta-aporphine', '1-5, 6-Dimethoxyaporphine', 'UNII-W26UEB90B7', '6a-.beta.-Aporphine, 1,2-dimethoxy-', '(6ar)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline', '6a-beta-APORPHINE, 1,2-DIMETHOXY-', '(R)-NUCIFERINE', 'D-(-)-NUCIFERINE', 'CHEMBL464529', 'SCHEMBL20544868', 'DTXSID40963862', 'ORJVQPIHKOARKV-OAHLLOKOSA-N', 'HMS3887A19', 'HY-N0049', 'MFCD01664592', 'NSC785145', 's3821', 'AKOS015903258', 'AC-7998', 'CCG-267422', 'CS-4270', 'NSC-785145', '1ST40326', 'BS-42200', '1,2-DIMETHOXY-6A.BETA.-APORPHINE', 'N1170', 'NS00067009', 'A872116', 'Q-100504', 'Q7067904', '4H-DIBENZO(DE,G)QUINOLINE, 5,6,6A,7-TETRAHYDRO-1,2-DIMETHOXY-6-METHYL-, (6AR)-', 'VLT 049', 'Nuciferine', 'Nuciferine', '475-83-2']	295.157229	1.98693	positive	mcebio	pluskal_mce_1D2_N6_id
BMLIIPOXVWESJG-LMBCONBSSA-N	BMLIIPOXVWESJG	COc1c(O)ccc(C2Oc3c(cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3O)C2CO)c1	COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1	Silychristin	['Silychristin', '33889-69-9', 'Silicristin', 'Silicristin [INN]', 'Silicristina', 'Silicristine', 'Silicristinum', 'CHEBI:9143', 'LK279ER14X', 'Silymarin II', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one', '(2R,3R)-3,5,7-trihydroxy-2-((2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-yl)chroman-4-one', 'Silicristine [INN-French]', 'Silicristinum [INN-Latin]', 'Silicristina [INN-Spanish]', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-chromen-4-one', 'EINECS 251-720-9', 'UNII-LK279ER14X', 'SILICRISTIN [MART.]', 'SCHEMBL971442', 'Silychristin, analytical standard', 'DTXSID50187512', 'BMLIIPOXVWESJG-LMBCONBSSA-N', 'HY-N0647', 'MFCD00883715', 'AKOS030573535', '2-(2,3-Dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl)-3,5,7-trihydroxy-4-chromanone', 'AC-34760', 'AS-79115', 'CS-0009673', 'NS00029563', 'C08717', 'BRD-K16389764-001-01-8', 'Q27108289', 'Silychristin', 'Silychristin', '33889-69-9']	482.121297	-1.0512100000000009	negative	mcebio	pluskal_mce_1D2_N6_id
QVWAEZJXDYOKEH-UHFFFAOYSA-N	QVWAEZJXDYOKEH	O=C(O)CCc1cc(O)ccc1	O=C(O)CCc1cc(O)ccc1	3-(3-hydroxyphenyl)propanoic acid	"['3-(3-hydroxyphenyl)propanoic acid', '621-54-5', '3-(3-hydroxyphenyl)propionic acid', 'Benzenepropanoic acid, 3-hydroxy-', 'Dihydro-3-coumaric acid', '3-Hydroxybenzenepropanoic acid', '3-(m-Hydroxyphenyl)propionic acid', 'm-hydroxyphenylpropionic acid', '3-Hydroxyphenylpropionic acid', 'HYDROCINNAMIC ACID, m-HYDROXY-', '3-hydroxyhydrocinnamic acid', 'm-hydrocoumaric acid', 'beta-(m-Hydroxyphenyl)propionic acid', 'Dihydro-m-coumaric acid', 'beta-(3-Hydroxyphenyl)propionic acid', 'NSC 33135', 'NSC 39468', '.beta.-(m-Hydroxyphenyl)propionic acid', '3-Hydroxyphenylpropanoate', 'MFCD00016554', '.beta.-(3-Hydroxyphenyl)propionic acid', 'FJ68OF1P7C', '3-Hydroxydihydrocinnamic acid', '3-hydroxy-benzenepropanoic acid', 'CHEBI:1427', '3-(3-hydroxy-phenyl)-propionic acid', 'NSC-33135', 'NSC-39468', '3-(3-Hydroxy-phenyl)-propanoic acid', 'm-hydroxyphenylpropionate', 'm-hydroxy-hydrocinnamic acid', 'EINECS 210-692-8', 'UNII-FJ68OF1P7C', 'BRN 1947445', 'AI3-32395', 'Dihydro-m-coumarate', 'm-hydroxy-Hydrocinnamate', '3-Hydroxydihydrocinnamate', '3-Hydroxyphenylpropionate', '3-Hydroxybenzenepropanoate', 'SCHEMBL65250', '4-10-00-00630 (Beilstein Handbook Reference)', 'b-(m-Hydroxyphenyl)propionate', '3-(m-Hydroxyphenyl)propionate', 'b-(3-Hydroxyphenyl)propionate', 'CHEMBL134401', 'beta-(m-Hydroxyphenyl)propionate', 'beta-(3-Hydroxyphenyl)propionate', '3-(3-hydroxyphenyl)propanoicacid', 'DTXSID00211154', '3-(3-Hydroxy-phenyl)-propanoate', 'b-(m-Hydroxyphenyl)propionic acid', 'b-(3-Hydroxyphenyl)propionic acid', 'NSC33135', 'NSC39468', ""3-(3'-hydroxyphenyl)propionic acid"", '3-(3-hydroxyphenyl)-propionic acid', 's6074', 'AKOS000172844', 'CS-W005255', 'DS-1833', 'HY-W005255', 'SY022016', 'DB-021630', 'AM20040880', 'NS00034942', 'EN300-235651', 'AN-651/40987637', 'Q10395558', '3-(3-Hydroxyphenyl)propionic acid, >=98.0% (qNMR)', 'F2119-0005', 'Z317038038', 'InChI=1/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12', 'Hydro-m-coumaric acid', '3-(3-Hydroxyphenyl)propionicacid', 'ACT02962', 'FT-0602143', '3-(3-hydroxyphenyl)propanoic acid', '3-(3-Hydroxyphenyl)propionic acid', '621-54-5']"	166.062994	0.89228	negative	mcebio	pluskal_mce_1D2_N6_id
HNGAZJABJOAMSW-FHXNIQKESA-N	HNGAZJABJOAMSW	CC1OC(Oc2cc(O)c3C(=O)C(O)C(c4cc(O)c(O)cc4)Oc3c2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)[C@H](O)[C@@H](c4cc(O)c(O)cc4)Oc3c2)[C@H](O)[C@H](O)[C@H]1O	Taxifolin 7-O-rhamnoside	['Taxifolin 7-O-rhamnoside', '137592-12-2', 'Taxifolin 7-Rhamnoside', '(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one', '(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one', '(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one', 'HY-N4310', 's3295', 'AKOS040760732', 'MS-28164', '1ST182784', 'CS-0032715', 'F82190', 'Taxifolin 7-O-rhamnoside(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one; Taxifolin 7-O-a-L-rhamnoside', 'Dihydroquercetin 7-rhamnoside', 'Taxifolin 7-O-a-L-rhamnoside', 'Taxifolin 7-O-α-L-rhamnoside', 'Taxifolin 7-O-rhamnoside', 'Taxifolin 7-O-rhamnoside', '137592-12-2']	450.116212	-2.7344699999999995	negative	mcebio	pluskal_mce_1D2_N6_id
ITDOFWOJEDZPCF-AATRIKPKSA-N	ITDOFWOJEDZPCF	CC=Cc1cc2c(OC(c3cc(OC)c(O)cc3)C2C)c(OC)c1	C/C=C/c1cc2c(OC(c3cc(OC)c(O)cc3)C2C)c(OC)c1	Dehydrodiisoeugenol	['Dehydrodiisoeugenol', '2680-81-1', 'Diisoeugenol, dehydro-', 'Isoeugenol, dehydrodi-', 'LICARIN A', 'bmse010228', '4-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol', 'Phenol, 4-(2,3-dihydro-7-methoxy-3-methyl-5-propenyl-2-benzofuranyl)-2-methoxy-', '83377-50-8', '2-Methoxy-4-(7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)phenol', 'Phenol, 4-[2,3-dihydro-7-methoxy-3-methyl-5-(1-propenyl)-2-benzofuranyl]-2-methoxy-', 'AC1NTDZA', 'Phenol, 4-(2,3-dihydro-7-methoxy-3-methyl-5-(1-propenyl)-2-benzofuranyl)-2-methoxy-', '23518-30-1', 'NSC 16743', 'DEHRODIISOEUGENOL', 'SCHEMBL2871103', 'CHEMBL2442730', 'ITDOFWOJEDZPCF-AATRIKPKSA-N', 'EX-A4978', 'HY-N0589', 'MFCD13194820', 's9098', 'AKOS030530346', 'CCG-223449', 'AC-34580', 'MS-24875', 'CS-0009602', 'Q-100937', '2-Methoxy-4-(7-methoxy-3-methyl-5-propenyl-2,3-dihydrobenzofuran-2-yl) phenol', '2-methoxy-4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]phenol', '2-Methoxy-4-(7-methoxy-3-methyl-5-[(1E)-1-propenyl]-2,3-dihydro-1-benzofuran-2-yl)phenol #', '2-methoxy-4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol', '2-Methoxy-4-[7-methoxy-5-(1-propenyl)-3-methyl-2,3-dihydrobenzofuran-2-yl]phenol', 'Dehydrodiisoeugenol', 'Dehydrodiisoeugenol', '2680-81-1']	326.151809	2.6659300000000004	missing	mcebio	pluskal_mce_1D2_N7_id
VDUWPHTZYNWKRN-UHFFFAOYSA-N	VDUWPHTZYNWKRN	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	cinoxacin	['cinoxacin', '28657-80-9', 'Cinobac', 'Compound 64716', 'Cinoxacino', 'Cinoxacinum', 'Cinobactin', 'Cinoxacine', 'Uronorm', 'Cinx', 'Lilly 64716', 'Cinoxacine [INN-French]', 'Cinoxacinum [INN-Latin]', 'Cinoxacino [INN-Spanish]', '1-Ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-3-carboxylic acid', 'NSC 304467', 'UNII-LMK22VUH23', 'EINECS 249-133-8', 'LMK22VUH23', 'NSC-304467', 'BRN 1084304', 'CCRIS 8206', 'CHEBI:3716', 'MLS000069630', '1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'DTXSID8022822', '1-Ethyl-1,4-dihydro-4-oxo(1,3)dioxolo(4,5-g)cinnoline-3-carboxylic acid', '1-Ethyl-1,4-dihydro-4-oxo[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', '1-Ethyl-4-oxo-1,4-dihydro-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'SMR000058232', '[1,3]Dioxolo[4,5-g]cinnoline-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-', 'DTXCID202822', 'Clinoxacin', 'Azolinic Acid', '(1,3)Dioxolo(4,5-g)cinnoline-3-carboxylic acid, 1,4-dihydro-1-ethyl-4-oxo-', '(1,3)Dioxolo(4,5-g)cinnoline-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-', '1-Ethyl-4-oxo-1,4-dihydro[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'NSC304467', 'Cinoxacin [USAN:USP:INN:BAN:JAN]', 'NCGC00015277-02', 'CAS-28657-80-9', 'Cinoxacine (INN-French)', 'Cinoxacinum (INN-Latin)', 'Cinoxacino (INN-Spanish)', 'CINOXACIN (MART.)', 'CINOXACIN [MART.]', '1-ethyl-4-oxo-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'CINOXACIN (USP IMPURITY)', 'CINOXACIN [USP IMPURITY]', 'Acid, Azolinic', 'Cinoxacin (USAN:USP:INN:BAN:JAN)', '(1,3)DIOXOLO(4,5-G)CINNOLINE-3-CARBOXYLIC ACID, 1-ETHYL-1,4-DIHYDRO-4-OXO', 'Cinobac (TN)', 'SR-01000000129', 'cinoxacina', 'Noxigram', '1-ethyl-4-oxo-1,4-dihydro(1,3)dioxolo(4,5-g)cinnoline-3-carboxylic acid', '5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta(b)naphthalene-7-carboxylic acid', '5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta[b]naphthalene-7-carboxylic acid', 'TNP00246', 'Prestwick_239', 'Spectrum_000152', 'CINOXACIN [INN]', 'CINOXACIN [JAN]', 'CINOXACIN [MI]', 'CINOXACIN [USAN]', 'Opera_ID_1392', 'Prestwick0_000780', 'Prestwick1_000780', 'Prestwick2_000780', 'Prestwick3_000780', 'Spectrum2_000570', 'Spectrum3_000352', 'Spectrum4_000289', 'Spectrum5_000749', 'CINOXACIN [VANDF]', 'Lopac-C-8645', 'C 8645', 'cid_2762', 'CINOXACIN [WHO-DD]', 'CHEMBL1208', 'Lopac0_000309', 'Oprea1_131085', 'SCHEMBL43770', 'BSPBio_000860', 'BSPBio_002043', 'KBioGR_000818', 'KBioSS_000632', 'MLS001148076', 'DivK1c_000318', 'SPECTRUM1500190', 'SPBio_000360', 'SPBio_002799', 'Cinoxacin (JP17/USP/INN)', 'BPBio1_000946', 'CINOXACIN [ORANGE BOOK]', 'BDBM39350', 'GTPL12401', 'HMS500P20', 'KBio1_000318', 'KBio2_000632', 'KBio2_003200', 'KBio2_005768', 'KBio3_001263', 'J01MB06', 'NINDS_000318', 'HMS1570K22', 'HMS1920O11', 'HMS2091E18', 'HMS2097K22', 'HMS2235K07', 'HMS3260N20', 'HMS3370B19', 'HMS3714K22', 'Pharmakon1600-01500190', 'HY-B1085', 'Tox21_110121', 'Tox21_500309', 'CCG-39160', 'MFCD00056776', 'NSC756695', '1-ethyl-4-oxohydro-7H-1,3-dioxoleno[4,5-g]cinnoline-3-carboxylic acid', 'AKOS022507372', 'Tox21_110121_1', 'CS-4652', 'DB00827', 'LP00309', 'NSC-756695', 'SDCCGSBI-0050297.P005', 'IDI1_000318', 'NCGC00015277-01', 'NCGC00015277-03', 'NCGC00015277-04', 'NCGC00015277-05', 'NCGC00015277-06', 'NCGC00015277-07', 'NCGC00015277-08', 'NCGC00015277-09', 'NCGC00015277-10', 'NCGC00015277-11', 'NCGC00015277-12', 'NCGC00015277-13', 'NCGC00015277-14', 'NCGC00015277-17', 'NCGC00015277-21', 'NCGC00023754-03', 'NCGC00023754-04', 'NCGC00023754-05', 'NCGC00023754-06', 'NCGC00023754-07', 'NCGC00260994-01', 'AS-73151', 'SBI-0050297.P004', 'EU-0100309', 'FT-0602947', 'NS00006827', 'SW196546-3', 'A12385', 'C08052', 'D00872', 'EN300-267813', 'AB00051948_17', 'AB00051948_18', 'A819523', 'J-017182', 'Q1639588', 'SR-01000000129-2', 'SR-01000000129-4', 'SR-01000000129-7', 'BRD-K14704277-001-05-1', 'BRD-K14704277-001-15-0', '1-Ethyl-1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'Z2065671138', 'Cinoxacin, United States Pharmacopeia (USP) Reference Standard', '[1,5-g]cinnoline-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-', '1-Ethyl-1,4-dihydro-4-oxo(1,3)dioxolo(4,5-g)cinnoline-3-carboxylicacid', '1-ethyl-4-oxidanylidene-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', '5-Ethyl-8-oxo-5,8-dihydro(1,3)dioxolo(4,5-g)cinnoline-7-carboxylic acid', '1-Ethyl-1,4-Dihydro-4-oxo (1,3) Dioxolo (4,5-g) Cinnoline-3-Carboxylic Acid', 'DB-047427', 'cinoxacin', 'Cinoxacin', '28657-80-9']	262.058971	0.3352399999999999	positive	mcebio	pluskal_mce_1D2_N7_id
DCCSDBARQIPTGU-HSZRJFAPSA-N	DCCSDBARQIPTGU	CC(C)C(=O)Oc1c(C(CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1	CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1	Fesoterodine	['Fesoterodine', '286930-02-7', '(R) Fesoterodine', 'FESO', 'UNII-621G617227', 'DTXSID80182853', 'Fesoterodine (INN)', '[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', '621G617227', 'FESOTERODINE [INN]', '(R)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl isobutyrate', 'FESOTERODINE (MART.)', 'FESOTERODINE [MART.]', 'Propanoic acid, 2-methyl-, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl ester', '2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate', 'Fesoterodine [INN:BAN]', 'fesoterodinum', 'Fesoterodina', '[2-[(1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', 'starbld0000599', 'FESOTERODINE [MI]', 'FESOTERODINE [VANDF]', 'FESOTERODINE [WHO-DD]', 'SCHEMBL121127', 'GTPL7473', 'CHEMBL1201764', 'DTXCID20105344', 'G04BD11', 'CHEBI:135920', 'DCCSDBARQIPTGU-HSZRJFAPSA-N', 'CS-M2392', 'AKOS015841710', 'DB06702', 'NCGC00346540-01', 'NCGC00346540-02', 'NCGC00346540-03', 'AC-32493', 'HY-70053', 'D07226', 'AB01274866-01', 'AB01274866_02', 'EN300-25668967', 'Q4482372', '286930-03-8', 'Fesoterodine (fumarate)', 'Fesoterodine fumarate', 'Toviaz', '(R)-Fesoterodine fumarate', 'SPM 907', 'SPM 8272', 'SPM-907', 'SPM-8272', 'Fesoterodine maleate', 'EOS72165S7', '(E)-but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', 'Propanoic acid, 2-methyl-, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl ester, (2E)-2-butenedioate (1:1)', '286930-03-8 (fumarate); 286930-02-7 (free base)', 'Fesoterodine fumarate [USAN]', 'UNII-EOS72165S7', 'Fesoterodine fumarate [USAN:JAN]', '(E)-but-2-enedioic acid,[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', 'Toviaz (TN)', '(R)-Fesoterodinefumarate', 'MLS003915638', 'SCHEMBL814971', 'Fesoterodine fumarate - Toviaz', 'SCHEMBL1993632', 'CHEMBL1201765', 'DTXSID00904655', 'BCPP000231', 'Fesoterodine fumarate (JAN/USAN)', 'FESOTERODINE FUMARATE [MI]', 'HMS3884D11', 'FESOTERODINE FUMARATE [JAN]', 'AMY37611', 'HY-A0030', 'BDBM50248002', 'FESOTERODINE FUMARATE [VANDF]', 'MFCD12756004', 's2240', 'FESOTERODINE FUMARATE [MART.]', 'AKOS005146248', 'AKOS015855886', 'FESOTERODINE FUMARATE [WHO-DD]', 'AC-3486', 'BCP9000682', 'CCG-269901', 'CS-0822', 'KS-1298', '2-((1R)-3-(Diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl isobutyrate', 'FESOTERODINE FUMARATE [EMA EPAR]', '2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl 2-methylpropanoate hydrogen (2E)-butenedioate (salt)', 'Propanoic acid, 2-methyl-, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl ester, (2E)-2-butenedioate (1:1) (salt)', 'SMR002544691', 'FESOTERODINE FUMARATE [ORANGE BOOK]', 'PF-00695838', 'D08923', 'A846296', 'Q27277274', '2-((1R)-3-(BIS(1-METHYLETHYL)AMINO)-1-PHENYLPROPYL)-4-(HYDROXYMETHYL)PHENYL 2-METHYLPROPANOATE HYDROGEN(2E)-BUTENEDIOATE (SALT)', 'Fesoterodinefumarate;(R)-Fesoterodine Fumarate;2-Methylpropanoic Acid 2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl Ester (2E)-2-Butenedioate', 'PROPANOIC ACID,2-METHYL ,2-((1R)-3-(BIS(1-METHYLETHYL)AMINO)-1-PHENYLPROPYL)-4-(HYDROXYMETHYL)PHENYL ESTER,(2E)-2-BUTENEDIOATE (1:1)(SALT)', 'Fesoterodine', 'Fesoterodine (fumarate)', '286930-03-8']	411.277344	4.754560000000005	positive	mcebio	pluskal_mce_1D2_N7_id
HDOVUKNUBWVHOX-QMMMGPOBSA-N	HDOVUKNUBWVHOX	CC(C)C(N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O	CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O	124832-27-5	['124832-27-5', 'Valacyclovir (hydrochloride)', 'Valacyclovir hydrochloride', 'Valacyclovir HCl', 'Valaciclovir hydrochloride', 'Valtrex', 'Valaciclovir Hcl', '256U87 hydrochloride', 'BW-256U87', 'CHEBI:9919', 'NSC-759101', 'L-Valacyclovir Hydrochloride', 'G447S0T1VC', 'Valaciclovir (as hydrochloride)', 'DTXSID2044210', '256-U-87 HYDROCHLORIDE', 'L-Valine, ester with 9-((2-hydroxyethoxy)methyl)guanine, monohydrochloride', 'BW-256', '136489-37-7', 'Valtrex (TN)', 'MFCD01861507', 'L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester, monohydrochloride', '(S)-2-((2-AMINO-6-OXO-1H-PURIN-9(6H)-YL)METHOXY)ETHYL 2-AMINO-3-METHYLBUTANOATE HYDROCHLORIDE', 'VALACYCLOVIRHYDROCHLORIDE', 'DTXCID0024210', '2-((2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy)ethyl L-valinate hydrochloride', '2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrochloride', '256U87 HCl', 'CAS-124832-27-5', 'Valacyclovir hydrochloride [USAN]', 'NCGC00159520-02', 'UNII-G447S0T1VC', '256u', 'BW 256', 'Valacyclovir hydrochloride [USAN:USP]', 'SureCN1888797', 'SureCN5665934', 'SCHEMBL40830', 'MLS001401440', 'SPECTRUM1505368', 'Valaciclovir Hydrochloride,(S)', 'CHEMBL1201110', 'Valacyclovir hydrochloride (USP)', 'HMS1922F20', 'Pharmakon1600-01505368', 'Valaciclovir hydrochloride (JP17)', '2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrochloride', 'BCP06722', 'L-Valacyclovir hydrochloride- Bio-X', 'Tox21_111738', 'BDBM50248296', 'BW 256U87', 'HY-17425A', 'NSC759101', 's1876', 'AKOS008901386', 'AKOS015951215', 'Tox21_111738_1', 'AC-8065', 'CCG-100889', 'CCG-213402', 'CS-1966', 'KS-1126', 'NC00139', 'NSC 759101', 'VALACYCLOVIR HYDROCHLORIDE [MI]', 'L-Valine 2-(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-ylmethoxy)ethyl Ester Hydrochloride', 'VALACICLOVIR HYDROCHLORIDE [JAN]', 'NCGC00178638-02', 'BV164502', 'SMR000469208', 'VALACICLOVIR HYDROCHLORIDE [MART.]', 'VALACYCLOVIR HYDROCHLORIDE [VANDF]', 'VALACICLOVIR HYDROCHLORIDE [WHO-DD]', 'VALACICLOVIR HYDROCHLORIDE ANHYDROUS', 'Valacyclovir HCl;Valaciclovir hydrochloride', 'VALACYCLOVIR HYDROCHLORIDE [USP-RS]', 'SW197519-2', 'V0111', 'C07184', 'D00398', 'EN300-123056', 'VALACYCLOVIR HYDROCHLORIDE [ORANGE BOOK]', 'VALACICLOVIR HYDROCHLORIDE [EP MONOGRAPH]', 'VALACYCLOVIR HYDROCHLORIDE [USP MONOGRAPH]', 'Q27888031', 'Z1546624231', '2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methyl-butanoate', 'Valaciclovir for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Valaciclovir hydrochloride (anhydrous), European Pharmacopoeia (EP) Reference Standard', 'Valacyclovir HCl, Pharmaceutical Secondary Standard; Certified Reference Material', 'Valacyclovir hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2-[(2-AMINO-6-OXO-6,9-DIHYDRO-1H-PURIN-9-YL)METHOXY]ETHYL (2S)-2-AMINO-3-METHYLBUTANOATE HYDROCHLORIDE', '124832-27-5', 'Valacyclovir (hydrochloride)', '124832-27-5']	324.154603	-0.7067399999999986	both	mcebio	pluskal_mce_1D2_N7_id
MJIHNNLFOKEZEW-UHFFFAOYSA-N	MJIHNNLFOKEZEW	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1	lansoprazole	['lansoprazole', '103577-45-3', 'Prevacid', 'Limpidex', 'Agopton', 'Lanzor', 'Bamalite', 'Monolitum', 'Takepron', 'Ogastro', 'Prevacid SoluTab', 'Lansoprazol', 'Lanzopral', 'Opiren', 'Zoton', 'Lanproton', 'Lansopep', 'Lasoprol', 'Mesactol', 'Aprazol', 'Blason', 'Ketian', 'Lancid', 'Lanston', 'Lanz', 'AG-1749', 'lanzoprazole', 'Lansoprazolum', 'Prosogan', 'Suprecid', 'Compraz', 'Ilsatec', 'Lansox', 'Zoprol', 'Dakar', 'Ogast', 'Promp', 'Prevacid Iv', 'PrevOnco', 'Lanzol-30', 'Lansoprazole-13C6', 'AG 1749', 'A-65006', 'Prevacid 24HR', 'Prevacid I.V.', 'Ogastoro', 'Lansoprazol [INN-Spanish]', 'Lansoprazolum [INN-Latin]', 'Lanzol', 'Lanzul', 'Lanzo', 'CHEBI:6375', 'HSDB 7204', 'UNII-0K5C5T2QPG', '1261394-42-6', '0K5C5T2QPG', 'NSC-758638', '2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', 'BRN 4333393', 'Prezal', 'A 65006', 'DTXSID4023200', 'Pro Ulco', '2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl)methyl)sulfinyl)benzimidazole', 'MFCD00866873', 'TAK-390MR', '(+/-)-LANSOPRAZOLE', '2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', '2-(((3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'MLS000069705', 'DTXCID703200', 'Lansoprazole [USAN:USP:INN:BAN]', 'PREVPAC COMPONENT LANSOPRAZOLE', '1H-Benzimidazole, 2-(((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-', '2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole', 'NSC 758638', 'LANSOPRAZOLE COMPONENT OF PREVPAC', 'NCGC00015615-02', 'SMR000058469', 'CAS-103577-45-3', 'Lansoprazol (INN-Spanish)', 'Lansoprazolum (INN-Latin)', 'MLS-0003247.0001', 'Prevacid NapraPAC', '1H-Benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-', '2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', '2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]benzimidazole', 'LANSOPRAZOLE (MART.)', 'LANSOPRAZOLE [MART.]', 'LANSOPRAZOLE (USP-RS)', 'LANSOPRAZOLE [USP-RS]', 'TAK 390MR', 'Lansoprazoles', 'Lansophed', 'LANSOPRAZOLE (EP MONOGRAPH)', 'LANSOPRAZOLE [EP MONOGRAPH]', 'Lansoprazole (USAN:USP:INN:BAN)', 'LANSOPRAZOLE (USP MONOGRAPH)', 'LANSOPRAZOLE [USP MONOGRAPH]', '1H-Benzimidazole, 2-[(S)-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-', '2-((3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', 'Prevacid (TN)', '2-(((3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-2-YL)METHYL)SULFINYL)-1H-BENZIMIDAZOLE', '2-({3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl)methyl} sulphinylbenzimidazole;2-({3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl)methyl} sulphinylbenzimidazole', 'SR-01000000169', 'Lanfast', 'Lapraz', 'LansoprazoleDR', 'Lansoprazole DR', '2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl}-1H-benzimidazole', 'ABT-006', 'equate lansoprazole', 'Lansoprazole,(S)', 'Lansoprazole24 HR', 'Prevacid 24 Hr', 'safeway acid reducer', 'Sunmark Lansoprazole', 'Topcare Lansoprazole', 'Equaline Lansoprazole', 'CG-4801', 'Dg Health Lansoprazole', 'Basic Care Lansoprazole', 'Good Sense Lansoprazole', 'Spectrum_001580', 'Up and Up Lansoprazole', 'caring mill lansoprazole', 'CPD000058469', 'Health Mart Lansoprazole', 'Prevacid Delayed Release', 'Opera_ID_1676', 'Prestwick0_001072', 'Prestwick1_001072', 'Prestwick2_001072', 'Prestwick3_001072', 'Spectrum2_000444', 'Spectrum3_000295', 'Spectrum4_000856', 'Spectrum5_001521', 'LANSOPRAZOLE [MI]', 'Lopac-L-8533', 'Heartburn Relief 24 Hour', 'LANSOPRAZOLE [INN]', 'LANSOPRAZOLE [JAN]', 'CHEMBL480', 'L 8533', 'LANSOPRAZOLE [HSDB]', 'LANSOPRAZOLE [USAN]', 'lansoprazole delayed release', 'cid_3883', 'Signature Care Acid Reducer', 'LANSOPRAZOLE [VANDF]', 'Lopac0_000709', 'SCHEMBL22365', 'BSPBio_001084', 'BSPBio_001830', 'KBioGR_001491', 'KBioSS_002060', 'Lansoprazole impurity standard', 'MLS000759405', 'MLS001074170', 'MLS001424235', 'BIDD:GT0006', 'DivK1c_000920', 'LANSOPRAZOLE [WHO-DD]', 'SPECTRUM1503926', 'SPBio_000488', 'SPBio_002992', 'Kirkland Signature Lansoprazole', 'Berkley and Jensen Lansoprazole', 'BPBio1_001194', 'GTPL7208', 'BDBM47032', 'HMS502N22', 'KBio1_000920', 'KBio2_002060', 'KBio2_004628', 'KBio2_007196', 'KBio3_001330', 'Lansoprazole (JP17/USP/INN)', 'A02BC03', '2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', '2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', 'Levolansoprazole;(-)-Lansoprazole', 'MJIHNNLFOKEZEW-UHFFFAOYSA-O', 'NINDS_000920', 'HMS1571G06', 'HMS1922M04', 'HMS2052F05', 'HMS2093M07', 'HMS2098G06', 'HMS2234B10', 'HMS3262M19', 'HMS3264E12', 'HMS3269D15', 'HMS3371E21', 'HMS3394F05', 'HMS3413J05', 'HMS3654J17', 'HMS3677J05', 'HMS3715G06', 'LANSOPRAZOLE [ORANGE BOOK]', 'Pharmakon1600-01503926', 'Pharmakon1600-01504282', 'Equate Lansoprazole Delayed Release', 'Good Neighbor Pharmacy Lansoprazole', 'BCP22331', 'BCP34129', 'Lansoprazole for peak identification', 'Tox21_110184', 'Tox21_301023', 'Tox21_500709', 'BDBM50070208', 'CCG-39952', 'NSC758638', 'NSC758710', 's1354', 'AKOS005554811', 'Tox21_110184_1', 'AC-1233', 'CS-1847', 'DB00448', 'KS-1075', 'Lansoprazole, >=98% (TLC), powder', 'LP00709', 'NC00411', 'SB19127', 'SDCCGSBI-0050687.P004', '2-(2-benzimidazolylsulfinylmethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine', '2-[({3-methyl-4-[(2,2,2-trifluoroethyl)oxy]pyridin-2-yl}methyl)sulfinyl]-1H-benzimidazole', '2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole', 'IDI1_000920', 'NCGC00015615-01', 'NCGC00015615-03', 'NCGC00015615-04', 'NCGC00015615-05', 'NCGC00015615-06', 'NCGC00015615-07', 'NCGC00015615-08', 'NCGC00015615-09', 'NCGC00015615-10', 'NCGC00015615-11', 'NCGC00015615-12', 'NCGC00015615-14', 'NCGC00015615-15', 'NCGC00023826-03', 'NCGC00023826-04', 'NCGC00023826-05', 'NCGC00023826-06', 'NCGC00023826-07', 'NCGC00254925-01', 'NCGC00261394-01', 'NCGC00381720-13', 'BL166173', 'HY-13662', 'SY052771', 'SBI-0050687.P003', 'AB00052388', 'EU-0100709', 'L0233', 'NS00000543', 'SW197226-4', 'D00355', 'F20528', 'Kirkland Signature Lansoprazole Delayed Release', 'AB00052388-17', 'AB00052388_18', 'AB00052388_19', 'A800764', 'A921066', 'Q254296', 'J-007154', 'SR-01000000169-2', 'SR-01000000169-6', 'SR-01000000169-9', 'BRD-A49172652-001-05-7', 'BRD-A49172652-001-13-1', 'F2173-0222', 'Z1501485356', 'Lansoprazole, British Pharmacopoeia (BP) Reference Standard', 'Lansoprazole, European Pharmacopoeia (EP) Reference Standard', 'Lansoprazole, United States Pharmacopeia (USP) Reference Standard', '(+)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', '2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole', '2-[[ [3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoro-ethoxy)-2-pyridinyl]methyl]-sulfinyl]1H-benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]-methyl]sulfinyl]benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole', '2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole', '2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyrid-2-yl]methylsulfinyl]benzimidazole', '2-[[3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', '2-[3-Methyl-4-(2,2,2-trifluoro-ethoxy)-pyridin-2-ylmethanesulfinyl]-1H-benzimidazole', '2-[3-methyl-4-(2,2,2-trifluoro-ethoxy)-pyridin-2-ylmethanesulfinyl]-benzimidazole', '2-[3-methyl-4-(2,2,2-trifluoro-ethoxy)pyridin-2-ylmethanesulfinyl]-benzimidazole', '2-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl-methanesulfinyl]-1H-benzimidazole', '2-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-ylmethanesulfinyl]-1H-benzimidazole', 'Lansoprazole for peak identification, European Pharmacopoeia (EP) Reference Standard', '(RS)-2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-Benzimidazole', '2-[[[3-METHYL-4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDIN-2-YL]METHYL]SULFINYL]-1H-BENZO[D]IMIDAZOLE', 'Dexlansoprazole-[13C6]', 'ACT03358', 'BBL029072', 'STK621169', 'FT-0610894', 'FT-0670721', 'FT-0670722', 'lansoprazole', 'Lansoprazole', '103577-45-3']	369.075882	2.40696	missing	mcebio	pluskal_mce_1D2_N7_id
PYNXFZCZUAOOQC-UTKZUKDTSA-N	PYNXFZCZUAOOQC	CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	Sacubitril	"['Sacubitril', '149709-62-6', 'AHU-377', 'AHU377', 'AHU 377', ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoic acid"", '17ERJ0MKGI', 'C24H29NO5', '4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid', '3-{[(2S,4R)-5-Ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl}propanoic acid', '(2R,4S)-5-(biphenyl-4-yl)-4-((3-carboxypropionyl)amino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, gamma-[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,gammaS)-"", 'Sacubitril [USAN:INN]', 'UNII-17ERJ0MKGI', 'Neparvis', 'MFCD00920862', 'SACUBITRIL [MI]', 'SACUBITRIL [INN]', 'SACUBITRIL [JAN]', 'SACUBITRIL [USAN]', 'SACUBITRIL [WHO-DD]', 'Sacubitril (JAN/USAN/INN)', 'GTPL7857', 'SCHEMBL2707112', 'CHEMBL3137301', 'SACUBITRIL [ORANGE BOOK]', 'DTXSID20164370', 'CHEBI:134714', 'PYNXFZCZUAOOQC-UTKZUKDTSA-N', 'ENTRESTO COMPONENT SACUBITRIL', 'AKOS027321509', 'AM85599', 'DB09292', 'SACUBITRIL COMPONENT OF ENTRESTO', 'NCGC00387800-02', '4-(((2S,4R)-1-([1,1-biphenyl]-4-yl)-5-ethoxy-4-Methyl-5-oxopentan-2-yl)aMino)-4-oxobutanoic acid', 'AC-28899', ""alpha-ethyl (alphaR,gammaS)-gamma-<(3-carboxy-1-oxopropyl)amino>-alpha-methyl<1,1'-biphenyl>-4-pentanoate"", 'AS-16703', 'HY-15407', 'NS00069205', 'D10225', 'EN300-303419', 'J-008612', 'Q17811448', '(2R,4S)-5-biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid ethyl ester', '(2R,4S)-5-Biphenyl-4-yl-4-(3-carboxypropionylamino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, -[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,S)-"", ""3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoic acid"", ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoicacid"", '(2R,4S)-5-(biphenyl-4-yl)-4-((3-carboxypropionyl) amino)-2-methylpentanoic acid ethyl ester', '(alphaR,gammaS)-gamma-[(3-Carboxy-1-oxopropyl)amino]-alpha-methyl-4-biphenylpentanoic acid alpha-ethyl ester', '1369773-39-6', 'Sacubitril hemicalcium salt', 'AHU-377 hemicalcium salt', 'Sacubitril calcium', 'AHU-377 calcium salt', '8F45HCQ47Q', 'UNII-8F45HCQ47Q', '4-(((2S,4R)-5-Ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl)amino)-4-oxobutanoic acid calcium salt,', 'calcium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate', 'AHU-377 (heMicalciuM salt)', ""(1,1'-Biphenyl)-4-pentanoic acid, gamma-((3-carboxy-1-oxopropyl)amino)-alpha-methyl-, 4-ethyl ester, calcium salt (2:1), (alphaR,gammaS)-"", ""calcium 4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoate"", 'DTXSID601032228', 'AKOS027470283', 'AC-28898', 'AS-80240', ""(1,1'-BIPHENYL)-4-PENTANOIC ACID, .GAMMA.-((3-CARBOXY-1-OXOPROPYL)AMINO)-.ALPHA.-METHYL-, 4-ETHYL ESTER, CALCIUM SALT (2:1), (.ALPHA.R,.GAMMA.S)-"", ""(alphaR,gammaS)-gamma-[(3-Carboxy-1-oxopropyl)amino]-alpha-methyl-[1,1'-biphenyl]-4-pentanoic acid 4-ethyl ester calcium salt (2:1)"", ""CALCIUM BIS(3-{[(2S,4R)-1-{[1,1'-BIPHENYL]-4-YL}-5-ETHOXY-4-METHYL-5-OXOPENTAN-2-YL]CARBAMOYL}PROPANOATE)"", ""Ethyl (?R,?S)-?-[(3-carboxy-1-oxopropyl)amino]-?-methyl-[1,1'-biphenyl]-4-pentanoate hemicalcium salt"", 'Sacubitril', 'Sacubitril hemicalcium salt', '1369773-39-6']"	411.204573	3.4002700000000017	negative	mcebio	pluskal_mce_1D2_N7_id
YGSDEFSMJLZEOE-UHFFFAOYSA-N	YGSDEFSMJLZEOE	O=C(O)c1ccccc1O	O=C(O)c1ccccc1O	salicylic acid	"['salicylic acid', '2-Hydroxybenzoic acid', '69-72-7', 'o-hydroxybenzoic acid', '2-Carboxyphenol', 'o-Carboxyphenol', 'Rutranex', 'Salonil', 'Retarder W', 'Duoplant', 'Keralyt', 'Psoriacid-S-stift', 'Freezone', 'Saligel', 'Ionil', 'Salicylic acid soap', 'Stri-Dex', 'Verrugon', 'Salicylic acid collodion', 'Benzoic acid, 2-hydroxy-', 'Acidum salicylicum', 'Trans-Ver-Sal', '2-Hydroxybenzenecarboxylic acid', 'Phenol-2-carboxylic acid', 'Orthohydroxybenzoic acid', 'Salicyclic acid', 'Acido salicilico', 'Kyselina salicylova', 'Salicylic acid, tech.', 'Duofilm', 'Ionil-Plus', ""Dr. Scholl's callus removers"", 'Clear away wart remover', 'Duofil wart remover', 'Domerine', 'Occlusal', 'Sebucare', 'Sebulex', 'Mediplast pads', 'Akurza Lotion', 'Hydrisalic Gel', 'Kyselina 2-hydroxybenzoova', 'Akurza Cream', 'Ionil plus', 'Salex Lotion', 'Salex Cream', 'DuoPlant Gel', 'Caswell No. 731', ""Dr. Scholl's corn removers"", 'Kyselina salicylova [Czech]', 'salicylicum acidum', 'DHS Sal Shampoo', 'P&S Shampoo', ""Dr. Scholl's wart remover kit"", 'Durasal', 'Acido salicilico [Italian]', 'NSC 180', 'Advanced pain relief corn removers', 'Acido o-idrossibenzoico', '2-hydroxy-benzoic acid', 'Kyselina 2-hydroxybenzoova [Czech]', 'Benzoic acid, hydroxy-', 'Advanced pain relief callus removers', 'CCRIS 6714', 'HSDB 672', 'Acido o-idrossibenzoico [Italian]', 'AI3-02407', 'Propa pH Peel-Off Acne Mask', 'Salicylic acid & Sulfur Soap', 'EPA Pesticide Chemical Code 076602', 'Anti-blemish', 'CHEBI:16914', 'BRN 0774890', 'NSC-180', 'UNII-O414PZ4LPZ', 'EINECS 200-712-3', 'O414PZ4LPZ', 'MFCD00002439', 'DTXSID7026368', 'FEMA NO. 3985', 'Bazuka Extra Strength Gel', 'CHEMBL424', 'Salicylic acid [USP:JAN]', 'MLS000069653', 'DTXCID206368', 'NSC180', '29656-58-4', 'K 537', 'EC 200-712-3', 'ATA fraction 10, ammonium salt', 'NCGC00159447-05', 'SMR000059163', 'Acid, Salicylic', 'ortho-Hydroxybenzoic Acid', 'Salicylic acid (USP:JAN)', 'SALICYLIC ACID (USP)', 'SALICYLIC ACID [USP]', 'o Hydroxybenzoic Acid', 'SALICYLIC ACID (MART.)', 'SALICYLIC ACID [MART.]', 'SALICYLIC ACID (USP-RS)', 'Salicylic acid [USAN:JAN]', 'SALICYLIC ACID [USP-RS]', '2 Hydroxybenzoic Acid', 'Acid, o-Hydroxybenzoic', 'Acid, 2-Hydroxybenzoic', 'ortho Hydroxybenzoic Acid', 'SALICYLIC ACID (EP IMPURITY)', 'SALICYLIC ACID [EP IMPURITY]', 'SALICYLIC ACID (EP MONOGRAPH)', 'SALICYLIC ACID [EP MONOGRAPH]', 'Acid, ortho-Hydroxybenzoic', 'SALICYLIC ACID (USP MONOGRAPH)', 'SALICYLIC ACID [USP MONOGRAPH]', 'CAS-69-72-7', 'LAMIVUDINE IMPURITY C (EP IMPURITY)', 'LAMIVUDINE IMPURITY C [EP IMPURITY]', 'MESALAZINE IMPURITY H (EP IMPURITY)', 'MESALAZINE IMPURITY H [EP IMPURITY]', 'NSC629474', 'phenol derivative, 7', 'Salicylic acid (TN)', 'SULFASALAZINE IMPURITY H (EP IMPURITY)', 'SULFASALAZINE IMPURITY H [EP IMPURITY]', 'ACETYLSALICYLIC ACID IMPURITY C (EP IMPURITY)', 'ACETYLSALICYLIC ACID IMPURITY C [EP IMPURITY]', 'liquid', 'Aftaseptic', 'Azurechelin', 'Klearactil', 'Neutrogena', 'Quitacallos', 'Trulyclear', 'Acneclir', 'Acneworx', 'Acnisal', 'Bioarpil', 'Blemfree', 'Dermoneen', 'Jinhancho', 'Kingskin', 'Mediplast', 'Noxzema', 'Nusaderm', 'pHisoderm', 'Psoracare', 'Salicylic acid (6CI,8CI)', 'Stridex', 'StridexMaximum', 'Veraciti', 'Verruguin', 'Virasal', 'Acneen', 'ClearSynergy', 'salicylic gel', 'salicylic-acid', 'Salvax', 'StrataClear', 'ApotheCare', 'Biore', 'Blackhead scrub', 'CornStick', 'Neora', 'Salex', 'Scalp', 'Toner', 'WartStick', 'Zapne', 'BioSebMousse', 'Blemish serum', 'GlyCylic', 'RayaSal', 'SaliSkin', 'StridexEssential', 'StridexSensitive', 'YourGoodSkin', 'Acne Cleansing', 'Acne Reparatif', 'BioSeb', 'Callus Removers', 'Cleansing Wipes', 'Clearasil Ultra', 'Clearing Tonic', 'Daily Cleansing', 'Dermaclear Mask', 'Dermaclear Pads', 'Facial Cleanser', 'Hasol Intensive', 'Medicated Wash', 'Narasoo Healing', 'Preparing Tonic', 'Prosoria Scalp', 'Psoriasis Cream', 'SaliCo', 'Salicylic Acide', 'Salicylic Aclid', 'Salicyllic Acid', 'Acnezzol Base', 'Ala-septic', 'Anti Dandruff', 'Balancing Act', 'Clearprep Fx', 'Corn Removers', 'Equate Beauty', 'Glycare Acne', 'Paulas Choice', 'Quick Action', 'Scalp Revival', 'Scantily Pad', 'SeboRaserShampoo', 'Soft Services', 'Wart Removers', 'Anti-acne', 'Acne Cream', 'Acne Drying', 'Acne Prone', 'Acne Scrub', 'Acne Toner', 'Acne Wipes', 'Body Spray', 'Broda Acne', 'Clarifying Toner', 'Clear Skin', 'Dandruff Shampoo', 'Dermaclear Serum', 'Dial AcneAcne', 'Foaming Cleanser', 'Liva Clean', 'SaliSkin Wash', 'Spot Check', 'clear days ahead', 'Roothouse EnCore', 'Acne Wash', 'Acni Spot', 'Bensal Hp', 'Body Wash', 'Obeo Hair', 'Solva-Ker', 'Ultrasal-ER', 'Angryhead Premium', 'Blemish Vanishing', 'Bye-Bye Pimples', 'Clear Acne Body', 'Nixoderm Unguento', 'Nizoral Psoriasis', 'Pro Clear Serum', 'Skin Rescue Set', 'Skincoach CLEAN', 'Spotless Cleanser', 'Stridex Essential', 'Acne Body Wash', 'ACNE Moisturizer', 'Acne WashKissable', 'Broda Acne Spa', 'Elf Zit Zapper', 'Let Me Clarify', 'Peace Out Acne', 'Pro Clear Foam', 'Wart Remover set', 'WartStick Plantar', 'Acne Shave Cream', 'Acne Toner Serum', 'Clear Pore Serum', 'Clear Up Prep', 'Cvs Scalp Relief', 'Gel Corn Remover', 'Perfect Me Serum', 'Salicylic acid rs', 'Wart Remover Gel', 'Atrix System 1', 'Clearing Mattifier', 'Dhs Sal', 'Itch No More', 'Overnight Clearing', 'purity made simple', 'Yat Tip Xiao', '2%Salicylic Acid', 'Acne Relief Cream', 'AntiDandruffShampoo', 'Cln Acne Cleanser', 'Foaming acne scrub', 'NAS Toner', 'Oily Sk Cleansing', 'Salicylic acid gel', 'Solv X', 'Wart Remover Pads', 'Yat Tip Tor', 'Evening Moisturizer', 'Kenkoderm Psoriasis', 'Acne Face Cleanser', 'Acne Treatment Gel', 'All Acne Treatment', 'Asepxia Acne Wipes', 'Assured Acne Cream', 'Clear Up Cleansing', 'Clearing Skin Wash', 'DayTime Moisturizer', 'Gel Callus Remover', 'Narasoo Hair Tonic', 'OKAY Body Wash', 'OKAY Facial Wash', 'Ouai Anti-Dandruff', 'Skin Clearify Mask', 'WartrolWart Remover', 'Hope In A Bottle', 'AHA/BHA Swipes', 'HairSanity Step 2', 'MG217 Psoriasis', 'Salic-2', '2% Salicylic acid', '3 in 1 Cleanser', 'Acne Cleansing Pads', 'Acne TonerBiolements', 'Acne Treatment Pads', 'Blemish Control Bar', 'Body Acne Treatment', 'Charcoal Acne Scrub', 'Clear Cell Cleanser', 'Exfoliating Cleanser', 'Four Season Essence', 'hydroxy-benzoic acid', 'Liquid Wart Remover', 'Medicated Acne Pads', 'Miracle Rash Repair', 'NatriaAcne Treatment', 'OKAY Facial Scrub', 'OKAY Facial Serum', 'OKAY Facial Toner', 'OXY Cleansing Pads', 'Purifying Clay Mask', 'Salicylic Acid Swab', 'Salicylic Acid Wash', 'ScalpCV68', 'Skin Renewing Cream', 'St. Ives', 'Therapeutic Hydrogel', 'Wart Remover Liquid', 'Keralyt3 PERCENT', 'PCA Gel', 'Salicylic Acid 2%', 'Salicylic Acid 3%', 'Salisylic Acid 1%', 'CMC_13852', 'Daily Face WashCVS', 'Fostex (Salt/Mix)', 'Pernox (Salt/Mix)', 'SA Foaming Cleanser', 'Spot On Acne Patch', 'Up and UpAcne Wash', 'Acne Cleansing Wipes', 'Antiac Acne Clearing', 'Atrix Acne Treatment', 'Creamy Foam Cleanser', 'Damoae Therapy Tonic', 'Duofilm Wart Remover', 'Foaming CleanserJafra', 'Mattifying TonicJafra', 'MOSCO', 'NeovaBreakout Control', 'NoxzemaANTIBLEMISH', 'Plantar Wart Remover', 'Salicylic Acid Cream', 'Salicylic Acid Serum', 'Shiseido Ibuki Multi', 'SOMXL', 'SORARESAL', 'WARTICIDE', 'XALIX', 'Nusaderm MEDICATED', 'Phenol-2-carboxylate', 'Anti-blemish Cleanser', 'Dry Skin Relief Bar', 'Duofilm (Salt/Mix)', 'Oily Sk Balancing I', 'RE-fresh Scalp Care', 'Salicylic Acid,(S)', 'Sebulex (Salt/Mix)', '2-hydroxobenzoic acid', 'Acne Care Moisturizer', 'Acne Clarifying Cream', 'Acne Face Moisturizer', 'Better BraidsMedicated', 'Clearasil Daily Clear', 'Equate Cleansing Pads', 'GMC MEDICAL Acne', 'Healthy Skin Cleanser', 'Home Health Psoriasis', 'Liquid Callus Remover', 'Medicated Acne Shower', 'Pharma Clear Cleanser', 'Plantar Wart Removers', 'Sebum Clearing Masque', 'Ultra Clear Treatment', 'Zitlox Salicylic Acne', '0.5%Salicylic Acid', 'Acne treatment daytime', 'Aspire Treat So Deep', 'Deep Pore Acne Scrub', 'Domerine (Salt/Mix)', 'FRONTMAN FADE', 'LEAHUE MADHUCA', 'Nu Skin Clear Action', 'Peace Out Acne Serum', 'SALICLYLIC ACID', 'SALICYLIC WASH', 'Salisylic Acid 17%', 'Sebucare (Salt/Mix)', 'UFORIC Wart Remover', 'Viper Acne Body Wash', 'Wart Remover Gel Pen', '2-Hydroxybenzoate, I', 'Anti-blemish Concealer', 'BHA CLEANSER', 'DG BODYTONIC', 'ORIPAN GOLD', 'Acne Shave Moisturizer', 'Acne Topical Treatment', 'Acne-Pimple Medication', 'AsepxiaFacial cleansing', 'Atrix Clarifying Toner', 'Dandruff Reliefdaylogic', 'Denorex Extra Strength', 'Dermala Acne Treatment', 'Drs. ACNE CLEAR', 'Epionce Purifying Wash', 'Glytone Acne Treatment', 'Medicated Corn Remover', 'Medicated Wart Remover', 'Neutrogena Rapid Clear', 'o-hydroxy benzoic acid', 'Pacifica Bacne Warrior', 'Psoriasis Relief Cream', 'Salicylic Acid Reagent', 'Skin Clearify Cleanser', 'STOP SPOT', 'Thatzit Acne Treatment', 'Treatonic Wart Remover', 'Verrustat Wart Remover', 'Walgreens Corn Remover', 'Aspire Scrub So Clean', 'Derma Pella Acne Care', 'MARK.Break Out Plan', 'One Step Corn Remover', 'One Step Wart Remover', 'One-Step Corn Remover', 'One-Step Wart Remover', 'Resurfacing acne swipes', 'RETINOL CLEARING', 'Wart Remover Gel Tube', '2-hydroxy benzoic acid', 'Acne Advanced Cleansing', 'Arctiva Psoriasis Cream', 'BUTT AND THIGHS', 'Cure-aid Corn Plasters', 'Cvs Psoriasis Medicated', 'Dr. Pelo Scalp Tonic', 'Ephiderm Spot Treatment', 'Gly-Sal 2-2 Pads', 'Gly-Sal 5-2 Pads', 'Medicated Apricot Scrub', 'Meijer Foaming Cleanser', 'Moderate Acne Treatment', 'salicylic acid 2% gel', 'Salicylic Acid Cleanser', 'Spectrum_000948', 'START SO FRESH', 'Stridex Naturally Clear', 'WARTRIN Wart Remover', 'Acne Control Body Wash', 'Acne Defense Face Wash', 'Acne Fighting Spot Gel', 'Acne Lab Foam Cleanser', 'Acne Warrior Body Wash', 'AGE Bright Spot Fader', 'Asepxia Scrub Acne Bar', 'Clear Gel Corn Remover', 'Dr. Karrs Acne-statin', 'ID ANTI ACNE', 'NeoraComplexion Clearing', 'Nuvileo Acne Face Wash', 'One Step Wart Removers', 'Proactiv Acne Body Bar', 'STRIDEXNaturally Clear', 'ANABIOSE PURIHEAL', 'DT Exfoliating Cleanser', 'Salicylic Acid (1%)', 'Salicylic Acid 0.5%', 'Salicylic Acid 1.5%', 'Salicylic Acid 2.0%', 'Salicylic Acid 3.0%', 'Salicylic Acid 5.9%', 'SINSIN CORN BAND', 'ZENOTRI Scalp Essence', 'Acne and Blemish Target', 'ClearasilUltra 5 in 1', 'Corn and Callus Remover', 'CYTOKINE 8', 'Even and Clear Cleanser', 'Micropoint for Blemishes', 'Opera_ID_582', 'reagent grade,99.5%', 'SA Acne Spot Treatment', 'SuffusionSA Ear Cleaner', 'WARTOVIR Wart Remover', 'Acne Clarifying Cleanser', 'Acne Correcting Cleanser', 'Acne Warrior Body Scrub', 'Amazon Basics Acne Wash', 'Anti acne cotton tablets', 'Atopalm Acne Controlling', 'Atrix Antibacterial Wash', 'BHA CLEANSER2%', 'Blackhead Cleaning Scrub', 'Blackhead Clearing Scrub', 'Blackhead Clearing Scrug', 'Cvs Acne Spot Treatment', 'Deep Cleaning Astringent', 'DermaClear BHA Cleanser', 'Dermatouch Acnecare Pads', 'Dhc Salicylic Acne Wash', 'Medibac Clearing Complex', 'Nexiclear Acne Treatment', 'Pharma Clear Moisturizer', 'Proactiv Acne Body Wash', 'Sebobalance Spot Control', 'Thera Wise Natural Acne', 'BioreCharcoal Acne Scrub', 'CLEAN GETAWAY BAG', 'DHS SAL4 oz.', 'Dr. Lift Acne Cleanser', 'Dr. Pelo Scalp-Shampoo', 'Dr.zium All Clear Spot', 'GM COLLIN PURACNE', 'LaboFlex Acne Spot Care', 'ORIPAN GOLD 80g', 'Ac Out Spot Stop Serum', 'DONT BE SHY ACNE', 'Gly-Sal 10-2 Pads', 'Peace Out Acne Day Dot', 'Salicylic acid 0.19%', 'Acne Clear Body Cleanser', 'Acne Solutions Clarifying', 'Acne Wash Daily Cleanser', 'Activ O2 Acne Treatment', 'Active Clear Facial Wash', 'AMINO EX500mL', 'Asepxia Neutral Acne Bar', 'Aspire Cleanser So Fresh', 'Callus Removal Foot Pack', 'CeraSootheSA Ear Cleaner', 'Clarifying Pressed Powder', 'Clear Acne Face Cleanser', 'Clear Away Wart Removers', 'Cvs Clarifying Body Wash', 'Egg micro needle soothing', 'Enfuselle Acne Clarifying', 'Eradikate Mattifying Acne', 'In the Clear Acne Serum', 'Liquid Wart Corn Remover', 'Liquid Wart Remover Mask', 'Medicated Callus Removers', 'Neutralyze Clearing Serum', 'Proactiv Clarifying Night', 'Psoriasis Treatment Cream', 'Salicylic acid ACS grade', 'Skin Clearify Moisturizer', 'Stay Pure Acne Treatment', 'Terrasil Wart RemovalMAX', 'Ultimate Daily Face Wash', 'Ultra Thin Corn Removers', '28.5% Salicylic Acid', 'CBDMEDIC Acne Treatment', 'ID CLARIFYING BODY', 'PAPIS CREAMS Psoriasis', 'Paulas ChoiceAnti-Redness', 'PsoCleerAdvanced Psoriasis', 'Salicylic Acid 2.00%', 'WLN: QVR BQ', 'Anti-blemish Matte Primer', 'Benzoic acid, o-hydroxy-', 'Salicylic Acid 6 Percent', 'Salicylic Acid Serum 2%', 'Asepxia Charcoal Acne Bar', 'BiorePore Unclogging Scrub', 'Bodewell Psoriasis Calming', 'Carahen hair-loss recovery', 'Clear Acne Spot Treatment', 'Clear Corn Remover Strips', 'Clear Wart Remover Strips', 'Cvs Pore Unclogging Scrub', 'Exuviance Daily Acne Peel', 'InstaNatural Acne Cleanser', 'Killa Acne Extra Strength', 'Micro Exfoliating Cleanser', 'PREP Everyday Clear Acne', 'Resurfacing Treatment Pads', 'Samsali Wart Remover Pads', 'Skin Restoring Acne Serum', 'Skinlycious Glow Exfoliant', 'Soft ServicesClearing Mist', 'ThatZit Acne TreatmentMAX', 'Verucide Physician Formula', 'Zapzyt Acne Wash Cleanser', '2-Hydroxybenzenecarboxylate', '3-1 Acne Treatment Pads', 'ACNE TREATMENTMEIJER', 'CLARIFYING TONER2%', 'Compound W One Step Pads', 'NATUREPLEX PSORIASIS', 'ORIPAN GOLD 100g', 'RENEWALANTI-DANDRUFF', 'SANNUO WART REMOVER', 'Acne Control Apricot Scrub', 'Acne Fighting Putty Primer', 'AGE Bright Clearing Serum', 'Asepxia Softening Acne Bar', 'Basic Essentials Astringent', 'Blemish Control Basics Kit', 'bmse000252', 'Bodewell Psoriasis Soothing', 'C6H4(OH)COOH', 'Clear Reflection Complexion', 'Epitope ID:124929', 'Evenly Plus Psoriasis care', 'Extra Thick Callus Remover', 'Granex Foam Acne Treatment', 'Hair Green Mugungjin Tonic', 'HYR Facial and Body Acne', 'Incredibly Clear Acne Spot', 'Leader Therapeutic Dandruff', 'Oily Sk Specific Solutions', 'OXY 3 in 1 Acne Pads', 'Personal Care Acne Control', 'Retarder SAX (Salt/Mix)', 'UPCMLD-DP126', 'Walgreens Acne Control Gel', 'YourGoodSkinAnti-Acne Base', 'BioelementsActive Astringent', 'BioelementsSpotless Cleanser', 'CLEAN FOLLICLE TONIC', 'Compound WLiquid-First Aid', 'DermarestPsoriasis Medicated', 'Emergency Zit TreatmentAcne', 'EQUATE ANTI DANDRUFF', 'LEAHUE MADHUCA TONIC', 'One-Step Wart Remover Tan', 'RITE AID RENEWALACNE', 'Salicylic acid cotton sheet', 'Spotless CleanserBioelements', 'Up and UpDeep Clean Toner', 'Asd 3-IN-1', 'Kleer-plex Penetrating Acne', 'NUTRIXYLANTI-DANDRUFF', 'SCHEMBL1967', 'YourGoodSkinCalming Cleanser', 'Acne Care Charcoal Cleanser', 'Acne Defense Spot Treatment', 'Acne Spot TreatmentWalgreens', 'Anti Acne Calming Corrector', 'ARCA Regeneration Head Spa', 'Avalon Organics Antidandruff', 'BioreDaily Detox Acne Toner', 'Clear Acne Face Moisturizer', 'Clear Blemish TreatmentJafra', 'DermaD Psoriasis Therapeutic', 'Dermatouch Acnecare Cleanser', 'Differin Acne Clearing Body', 'Extra Thick Callus Removers', 'Glytone Acne Clearing Toner', 'Gold Mountain Beauty Drying', 'Hydrogel Clear Wart Remover', 'Meijer Clarifying Body Wash', 'Multi Vitamin Acne Clearing', 'PanOxyl Clarifying Exfoliant', 'Pharma Clear Acne Treatment', 'Prosoria Psoriasis Treatment', 'Salicylic Acid Acne Patches', 'Salicylic Acid Wart Remover', 'Shaant Hydrating Body Scrub', 'TonicAcne Clearing Treatment', 'TRIDERMA Psoriasis Control', 'Xtracare Dandruff Hair Wash', '365 Anti Dandruff Shampoo', 'ADVANCED ACNE THERAPY', 'bhs beautiful hair and scalp', 'DR. IASO AC BOOSTER', 'KROGERDAILY FACE WASH', 'NAS Targeted Spot Treatment', 'Neutrogena T/sal Therapeutic', 'Puripatch for Acne Treatment', 'SALICYLIC ACID [MI]', 'X OUT CLEANSING BODY', 'Acne Control Acne Body Wash', 'Actiogen Acne Dots Treatment', 'Advanced Acne Spot Treatment', 'Angryhead Premium Hair Tonic', 'AntiDandruffShampooConditioner', 'Asepxia Liquid Acne Cleanser', 'Bosye Benefiting Hair Lotion', 'Clear-N-Smooth Anti-Blemish', 'Clearasil Ultra Rapid Action', 'Corn and Callus Remover Kit', 'Cvs Triple Action Astringent', 'Dermesse Pad Treatment 0.5', 'Dermesse Pad Treatment 2.0', 'Dr Deep Acpa Cleansing Foam', 'Dr. Pelo Scalp Tonic Sheet', 'Get-Back-Targeted Body Acne', 'Get-Gone-Acne Body Cleanser', 'Iaso Intensive Clear Booster', 'M Skin Care Blemish Patches', 'Nuvileo Skin Perfecting Acne', 'One Step Clear Wart Remover', 'One-Step Corn Remover Clear', 'One-step Wart Remover Clear', 'Oprea1_040343', 'Peace Out Acne Hero Routine', 'Pharmaskincare Acnecare Toner', 'Proactiv Blackhead Dissolving', 'Proactiv Deep Cleansing Wash', 'Rejuvaderm Medispa Acne Back', 'Rida Hair Research Institute', 'Skin Clearify Spot Treatment', 'Ultra Clear Foaming Cleanser', 'Walgreens Foaming Acne Scrub', 'Wart Remover Medicated Discs', 'Zernel Scalp Rejuver Essence', 'AftasepticInstant Pain Relief', 'CLARIFYING LIQUID PEEL', 'Clear Acne BodyPaulas Choice', 'Clearasil UltraOvernight Face', 'Cocokind probiotic acne serum', 'DermaER Psoriasis Therapeutic', 'KBioSS_001428', 'Killa Extra Strength 2 pack', 'Killa Extra Strength 4 pack', 'NAS PURIFYING CLEANSER', 'Salicylacne-1% Clearing Gel', 'SALICYLIC ACID [JAN]', 'SINSINPAS CORN REMOVER', 'Acne Blu Salicylic Acid Pads', 'Acne Defense Foaming Cleanser', 'Age Defying Blemish Treatment', 'Blemish Clearing Facial Wipes', 'Clarity Clear Skin Essentials', 'Clear Medicated Corn removers', 'Cvs Daily Pore Clearing Pads', 'Cvs Deep Cleansing Astringent', 'Kleer-plex Targeted Acne Pen', 'no zit sherlock acnecorrecting', 'One Step Wart Remover Strips', 'OXY Volcanic Clay Acne Wash', 'Salicylic Acid Acne Treatment', 'Salicylic Acid Pimple Patches', 'Salicylic Acid Spot Treatment', 'Salicylic Face and Body Wash', 'Thayers Blemish Clearing Balm', 'Verruguin Liquid Wart Remover', 'BIDD:ER0602', 'BioreMens Charcoal Acne Scrub', 'ClearasilUltra Blackhead Scrub', 'CLENZIDERM PORE THERAPY', 'Cocokind postbiotic acne serum', 'DivK1c_000301', 'RHODD ACNE BODY SO AP', 'Salicylic acid (JP17/USP)', 'SALICYLIC ACID [HSDB]', 'SALICYLIC ACID [INCI]', 'Acne Advanced Treatment System', 'Acne Deep Pore Cleansing Wash', 'ACNE solutions liquid MAKEUP', 'Blemish Control Blotting Paper', 'Breakout Clearing Foaming Wash', 'Cvs Daily Acne Clearing Scrub', 'Deep Pore Charcoal Acne scrub', 'DermaClear BHA Spot Treatment', 'Elf Conceler Pencil and Brush', 'Glytone Acne Clearing Cleanser', 'hair-loss recovery shampooblock', 'Liquid Wart Corn Removal Mask', 'Medicated Plantar Wart Remover', 'NoxzemaAntiBlemish Daily Scrub', 'OXY Deep Pore Cleansing Pads', 'OXY Volcanic Ash Detox Scrub', 'Paulas Choice Clear Body Acne', 'Proactiv Clear Zone Body Pads', 'REVITEALIZEANTI DANDRUFF', 'Satos Corn and Callus Remover', 'TXL Active Wart Remover Pads', 'Vircin Advanced Wart Treatment', 'WALGREENSPINK GRAPEFRUIT', 'Acne TonerAcne Clearing System', 'AUROCIN CERADERMEar Cleaner', 'Clearasil UltraDaily Face Wash', 'Confiche Anti-Hair LossShampoo', 'DermaD ANTI-ITCH Therapeutic', 'DermaD JOCK ITCH Therapeutic', 'Dermatouch Acnecare Moisturizer', 'DUAL EFFECTS MOISTURIZER', 'Molluscum Contagiosum Treatment', 'NAS PORE REFINING SCRUB', 'Natural Peeling TriActive Acne', 'OxyTotal Care Vitamin C Serum', 'Psoriasis Medicated Moisturizer', 'Salicylacne-2% Clearing Serum', 'SALICYLIC ACID [VANDF]', 'TRIDERMA Acne Gel Face Wash', 'UNBLEMISH Refining Acne Wash', 'Acne Advanced Clarifying Masque', 'Acne Treatment Maximum Strength', 'all clear exfoliating face wash', 'Anti Acne Clarifying Face Wash', 'Cetaphil Acne Relief Body Wash', 'CLINIQUECLARIFYING MAKEUP', 'Complexion Clear Acne Treatment', 'Corn and Callus Liquid Remover', 'Corn and Callus Remover Liquid', 'DermaD ANTIFUNGAL Therapeutic', 'Equate Corn and Callus Remover', 'FEMA3985', 'GTPL4306', 'Keranique Anti Dandruff Shampoo', 'Kroger Dual Effects Moisturizer', 'Liquid Corn and Callus Remover', 'Meijer Blackhead Clearing Scrub', 'Meoly Liquid Wart Corn Remover', 'Miss Spa Clear Blemish Patches', 'no zit sherlock acneoil control', 'Psoriapalm Non-greasy Psoriasis', 'REFINEComplexion Clearing Pads', 'SGCUT00012', 'SLMD Salicylic Acid Body Wash', 'Soothion Acne Treatment Formula', 'Stridex Conditioning Acne Scrub', 'Stridex XL Face and Body Pads', 'The INKEY List C 50 Serum', 'Yes To Tomatoes Two-Step Nose', 'Better Braids MedicatedMedicated', 'BREAKOUT CLEARING BOOSTER', 'ERADIKATE CLARIFYING ACNE', 'Kenkoderm Psoriasis Moisturizing', 'PediQuick OneStep Wart Removers', 'PUR 4-in-1 Correcting Primer', 'PURE NERIUM ACNE THERAPY', 'Salicylic acid, >=99%, FG', 'Salicylic acid, LR, >=99%', 'SALICYLIC SERUM1 PERCENT', 'Acne Control Clarifying Cleanser', 'Acne Fighting Foundation Caramel', 'Acne Warrior Clearing Astringent', 'Advanced Acne Spot TreatmentCVS', 'Aveeno Clear Complexion Cleanser', 'B-Lucid Targeted Body Acne Gel', 'Clear Future Deep Pore Cleanser', 'Clear Smart Clear Pore Hydrator', 'component of Tinver (Salt/Mix)', 'Dermatouch Acnecare Facial Scrub', 'Dry It Out Acne Spot Treatment', 'Equate Acne Treatment Body Pads', 'EVERY MAN JACK FACE WASH', 'HAIRCARE Physicians Recommended', 'Neutrogena Body Clear Body Wash', 'No7 Laboratories Acne Treatment', 'OXY Cleansing PadsDaily Defense', 'Pacifica Acne Warrior Body Wash', 'Ped X Corn Removers, Medicated', 'Phace Bioactive Clarifying Serum', 'Puriface Hydrogel Cleansing Foam', 'SALICYLIC ACID [WHO-DD]', 'SALICYLIC ACID [WHO-IP]', 'SIMPLY VITAL Acne Face Cream', 'UPCMLD-DP126:001', 'Verrustat Medicated Plantar Pads', 'Acne Cleanser W/ Salicylic Acid', 'Acne Patches with Salicylic Acid', 'all clear face wash acne control', 'Alumier MD Acne Balancing Serum', 'BDBM26193', 'component of Keralyt (Salt/Mix)', 'EXFO TONIC ACNE TREATMENT', 'Family DollarOil Free Acne Wash', 'INNBEAUTY PROJECT Acne Serum', 'Inward Agas ACue Cleansing Foam', 'iShanCare Psoriasis Relief Cream', 'KBio1_000301', 'KBio2_001428', 'KBio2_003996', 'KBio2_006564', 'Pedi-quick Onestep Corn Removers', 'Wart Remover with Salicylic Acid', 'Acne Advanced Clarifying Hydrator', 'AMINO EX HAIR TONIC500mL', 'Asepxia BB Liquid Acne Treatment', 'AVEDA SCALP REMEDY DADRUFF', 'Breakout Clearing All Over Toner', 'Cantu Guava Ginger Anti Dandruff', 'Charcoal Blackhead Clearing Scrub', 'Clear Cell Medicated Acne Masque', 'Clear Future Corrective Treatment', 'Clear Future Mattifying Treatment', 'Clear Skin Days Clarifying Serum', 'Clearasil Ultra Rapid ActionScrub', 'ClearasilUltra Rapid Action Scrub', 'Cvs Fast Clearing Medicated Pads', 'Deep cleansing foaming acne scrub', 'Differin Acne Clearing Body Wash', 'DR. SCALP SPICULE COMPLEX', 'E9A559BE-383B-4F83-BC02-3031D03D558A', 'ERADIKATE ACNE MARK FADING', 'Family Care Ultra Acne Treatment', 'LMNOOP Psoriasis Treatment Cream', 'LOOK AT ME INVISIBLE ACNE', 'Natures Cure Body Acne Treatment', 'NELLY DEVUYST MASK BIOACNE', 'Neutrogena Acne Proofing cleanser', 'Neutrogena Body Clear Body Scrub', 'Oribe Serene Scalp Anti Dandruff', 'Pharmaskincare Acnecare Exfoliator', 'Phisoderm Anti Blemish Body Wash', 'Proactiv Plus Retexturizing Toner', 'SALICYLICUM ACIDUM [HPUS]', 'Seacret Active Clear Facial Wash', 'Shaant Pore Purifying Face Scrub', 'Smart Release Mandelic8 PERCENT', 'Spot Stopper Acne Spot Treatment', 'Xtracare Deep Cleaning Astringent', 'Acne Control Clarifying Body Spry', 'Acne Control Superclean Body Wash', 'ACNE SPOT TREATMENT2% BHA', 'Blemish Bully Acne Spot Treatment', 'Callicide Corn and Callus Remover', 'Clear Proof Blemish Control Toner', 'ClearSkinDays Acne Clearing Drops', 'Differin Acne Clearing Body Scrub', 'Elf Buff Acne Fighting Foundation', 'Elf Sand Acne Fighting Foundation', 'Equate One Step Corn Remover Pad', 'Killa Acne Extra Strength 2 pack', 'NINDS_000301', 'OXY Volcanic Ash Acne Face Wash', 'Ped X Callus Removers, Medicated', 'Proactiv Deep Cleansing Body Wash', 'Super Spot Remover Acne Treatment', 'Ultra Clear Foaming Cleanser Acne', 'Up and UpDual Effects Moisturizer', 'Well At Walgreens Pink Grapefruit', 'Witch Hazel Pore Clarifying Toner', 'Yes To Tomatoes Daily Pore Scrub', 'BioreBlemish Fighting Ice Cleanser', 'Clearasil UltraAcne Clearing Scrub', 'DR.Luke Liquid Wart Remover Mask', 'Family WellnessLiquid Wart Remover', 'frisco CARE Advanced Ear Cleanser', 'HMS2233A10', 'HMS3373M19', 'HMS3885B08', 'Home Health Everclean Antidandruff', 'KUC106694N', 'MSM SCALP ESSENCE SIGNATURE', 'NATURAL PURE BALANCING HAIR', 'NELLY DEVUYST SERUM BIOACNE', 'Peace Out Acne Day and Night Duo', 'PHARMA CLEAR SPOT TREATMENT', 'Salicylic acid, p.a., 99.0%', 'YourGoodSkinActive Treatment Tonic', 'YourGoodSkinRapid Rescue Treatment', 'ACNE SOLUTIONSCLEANSING FOAM', 'Bath And BeautyCharcoal Acne Scrub', 'Benzoic acid, 2-hydroxy- (9CI)', 'CANAFARMA Spot On Acne Treatment', 'caring mill Acne Control Body Wash', 'caring mill One-Step Corn Removers', 'Celladix Acne Control Gel Cleanser', 'Clear Skin Days Spot Eraser Stick', 'Clear Smart Blemish Spot Treatment', 'Clear Smart Clear Complexion Toner', 'DR JOE LAB CLARIFYING TONER', 'Elf Beige Acne Fighting Foundation', 'Glytone Acne Self-Foaming Cleanser', 'Molluscum Contagiosum Treatment Pen', 'Rush Salicylc Acid Complexion Pads', 'Skin Medica Purifying Foaming Wash', 'Smart Release Mandelic11 PERCENT', 'Smooth Frizz Anti-dandruff Shampoo', 'TAKE CONTROL CALMINGCLEANSER', 'Walgreens Medicated Callus Removers', 'BCP09067', 'Clearcalm Non-Drying Acne Treatment', 'ClearskinBlemish Clearing Acne Pads', 'Cover and Conceal Blemish Concealer', 'Curl Moisture Anti-dandruff Shampoo', 'CVS HealthAcne Fighting Moisturizer', 'Damage Repair Anti-dandruff Shampoo', 'Dollar General Acne Spot Medication', 'Good Neighbor Pharmacy Scalp Relief', 'HY-B0167', 'Mizon Acence Blemish Out Pink Spot', 'Neutrogena SkinClearing Mineral-Tan', 'OKAY Blemish Control Apricot Scrub', 'One Step Wart Remover Clear Strips', 'Phisoderm Anti-blemish Gel Cleanser', 'SALICYLIC ACID [GREEN BOOK]', 'Scalp Hydrate Anti-dandruff Shampoo', 'to_000004', 'Yes To Tomatoes Acne Fighting Mist', 'ALMAY CLEAR COMPLEXION MAKEUP', 'Alumier MD Acne Clarifying Cleanser', 'BioreCharcoal Acne Clearing Cleanser', 'BUTT AND THIGHSACNE TREATMENT', 'CLARIFAST One Step Acne Treatment', 'Clearasil UltraAcne Plus Marks Spot', 'ClearasilUltra Acne Plus Marks Pads', 'CVS Health Blackhead Clearing Scrub', 'Dr. Groot Anti-dandruff Scalp Care', 'Lamivudine impurity, salicylic acid-', 'Neutrogena Acne Proofing daily scrub', 'Neutrogena SkinClearing Mineral-Buff', 'Neutrogena SkinClearing Mineral-Nude', 'Oars and Alps Purifying Scalp Scrub', 'OXY Overnight Acne Reducing Patches', 'SIGNATURE CARE ACNE TREATMENT', 'Tox21_113453', 'Tox21_201471', 'Tox21_303109', 'YourGoodSkinBlackhead Clearing Scrub', 'Acne Control Body Hand and Face Bar', 'Almay Clear Complexion Blemish Armor', 'Almay Clear Complexion Liquid Makeup', 'Anti Acne Exfoliating Cleansing Pads', 'AXE Acne Control 2% Salicylic Acid', 'Breakout Clearing Overnight Treatment', 'Carahen scalp revitalizing serum mist', 'Clear Cell Salicylic Clarifying Pads', 'Clear Proof Clarifying Cleansing Gel', 'Clear Smart Charcoal Blackhead Scrub', 'CLIXIT ACNE CONTROL BODY WASH', 'Compound W for Kids One Step Strips', 'Derma Pella Acne Wash for Oily Skin', 'e.l.f Skin Acne-Treating Body Mist', 'Elf Acne Fighting Foundation Caramel', 'Elf Caramel Acne Fighting Foundation', 'Exfoliating and Clarifying Face Wash', 'Good Molecules Acne Foaming Cleanser', 'Hero Pore Release Blackhead Clearing', 'KROGER CLARIFY CARE ACNE WASH', 'Maetria Miracle Recipe PremiumShampoo', 'Maximum Strength Wart Remover Strips', 'Mother Dirt Dailywith Salicylic Acid', 'OxyTotal Care Creamy Facial Cleanser', 'Pedi-Quick One Step Callus Removers', 'Phisoderm Clear Confidence Body Wash', 'Rapid Action Daily Face WashDaylogic', 'Riversol Comprehensive Acne Treatment', 's4539', 'Tiege Hanley Daily Moisturizing Acne', '2-HYDROXYBENZOIC ACID [FHFI]', 'ACNE AND LINE CORRECTING SERUM', 'Acne CleanserAwaken by Quality Choice', 'AF Foam Sensitive Acne Pore Cleanser', 'Almay Clear Complexion Pressed Powder', 'Amazon Basics Acne WashAcne treatment', 'CelestyAcne Series Deep Cleansing Gel', 'Clear Future Intensive Spot Treatment', 'Clear Smart Clarifying Cleansing Foam', 'Clearasil Rapid Rescue Body Treatment', 'Clearasil Ultra Rapid ActionFace Wash', 'ClearasilDaily Clear Hydra-Blast Pads', 'ClearskinProfessional Daily Correcting', 'Deep Relief Acne (Blemish) Treatment', 'Defense Acne Care 2% Salicylic Acid', 'Glovers Medicated Anti-Dandruff Scalp', 'Kleer-plex Advanced Acne Care System', 'Maybelline Dream Pure Bb Beauty Balm', 'Medicated Callus Removers Extra Thick', 'NELLY DEVUYST pH TONER BIOACNE', 'Neutrogena Rapid Clear Treatment Pads', 'PCA SKIN Intensive Clarity Treatment', 'Personal CAREdeep cleaning Astringent', 'Phisoderm Clear Confidence Face Scrub', 'Proactiv Clean Acne Clearing Hydrator', 'Proactiv Extra Strength Formula Toner', 'Quita Callos Corn and Callus Remover', 'RENARDBLANC ACNE CLEANSING BAR', 'Solutions Acne Control Spot Treatment', 'Acne Control Clarifying Cream Cleanser', 'Acne Relief Maximum Strength Spot Gel', 'AKOS000118979', 'CLARIFYBOTANICAL CLARIFYING WASH', 'Clear Skin Days Brightening Peel Pads', 'Clear-N-Smooth Acne-Pimple Medication', 'Clearasil Rapidly Clear Acne Solutions', 'ClearskinBlackhead Eliminating Cleanser', 'Clinique Acne Solutions Cleansing Foam', 'Dr Throwers Oily Skin Facial Cleanser', 'DuSel Psoriasis Dead Sea Salt Therapy', 'Elf Blemish Control Face Primer Clear', 'Elf Clear Blemish Control Face Primer', 'Elf Porcelain Acne Fighting Foundation', 'Full and Strong Anti-dandruff Shampoo', 'glo SKIN BEAUTY Clear Skin Cleanser', 'Glytone Acne Back and Chest Treatment', 'Isomers Clear Skin Acne Treatment Gel', 'mark. save the dayAnti-Acne Concealer', 'MD ACNE Customized Hydrating Cleanser', 'Meijer Foaming CleanserAcne medication', 'Natural Acne Solutions 3 Step Regimen', 'NELLY DEVUYST CLEANSING BIOACNE', 'NELLY DEVUYST PURIFYING BIOACNE', 'One Step Clear Medicated Corn Remover', 'Salicylic acid, BioXtra, >=99.0%', 'Skin Perfecting Acne and Blemish Wash', 'Smooth Frizz Anti-dandruff Conditioner', 'Universal Glow Daily Defense SPF 40', 'Well at Walgreens Spot Acne Treatment', 'Witch Hazel Pore Clarifying Toner8 oz', 'ageLOC LumiSpa Treatment Cleanser Acne', 'ALMAY CLEAR COMPLEXION CONCEALER', 'BioreWitch Hazel Pore Clarifying Toner', 'CCG-212792', 'Clean and Clear Blackhead Eraser Scrub', 'Clear Exfoliating SolutionPaulas Choice', 'Clearasil Ultra Rapid ActionFace Scrub', 'ClearasilUltra Rapid Action Daily Wash', 'Clearskin Pore PenetratingCooling Toner', 'ClearSkinDays Overnight Dual Correcting', 'Compound W One Step Plantar Foot Pads', 'Curl Moisture Anti-dandruff Conditioner', 'CVS Clarifying Body WashAcne Treatment', 'Damage Repair Anti-dandruff Conditioner', 'DB00936', 'DermaD ATOPIC DERMATITIS Therapeutic', 'Isomers Clear Skin Acne Spot Treatment', 'Lqd ACNE BLEMISH TREATMENT control', 'NAS MAX STRENGTH SPOT TREATMENT', 'PB48023', 'Pureskin Liquid Wart Corn Removal Mask', 'Scalp Hydrate Anti-dandruff Conditioner', 'Selsun Blue Naturals Itchy, Dry Scalp', 'So Fresh So Clean Mild Acne Treatment', 'ST. Ives Blemish and Blackhead Facial', 'THE BETTER SKIN CO.ZIT NO MORE', 'Vibrant Color Anti-dandruff Conditioner', 'WELL AT WALGREENSPINK GRAPEFRUIT', 'Yes To Tomatoes Daily Repair Treatment', 'ZITALON Wart Removal Treatment Liquid', 'Acne Defense Spot TreatmentMerle Norman', 'Avalon Organics Antidandruff Conditioner', 'BLEMISH CORRECTING SERUMSENSITIVE', 'Botanic Skincare Acne Defense Treatment', 'Clean and Clear Dual Action Moisturizer', 'Clearasil Daily ClearDaily Facial Scrub', 'ClearasilUltra 5 in 1 Exfoliating Wash', 'ClearasilUltra 5-In-1 Exfoliating Wash', 'ClearskinBlemish Clearing Spot Treatment', 'Dr Throwers Oily Skin Facial Astringent', 'Dr. C. Tuna Acne Pore Purifying Toner', 'ERADIKATE CLARIFYING ACNECLEANSER', 'Grahams Natural Psoriasis and Dermatitis', 'HyVee Blemish Controlling Apricot Scrub', 'IDI1_000301', 'JUMISO No pain No gain AC CURE spot', 'KEEP IT CLEAR ACNE FOAM CLEANSER', 'L BRI Pure n Natural Deep Clean Toner', 'M Skin Care Microneedle Blemish Patches', 'Natural Acne Solutions Clarifying Toner', 'Neutrogena Stubborn Body Acne Treatment', 'PACIFICA ACNE WARRIOR BODY SCRUB', 'ReVive Acne Reparatif AcneTreatment Gel', 'Sensitive Skin Deep Cleaning Astringent', 'SMP2_000145', 'ST. Ives Blemish and Blackhead Control', 'The INKEY List Salicylic Acid Cleanser', 'Yes To Tomatoes Roller Ball Spot Stick', 'ZHANGGUANG 101 HAIR MAX 101B', 'Acne wash facial cleanser pink grapefruit', 'Aveeno clear complexion daily moisturizer', 'Aveeno Clear Complexion Foaming Cleanser', 'BIOTOP PROFESSIONAL 02 Eco Dandruff', 'Clean and Clear Essentials Deep Cleaning', 'ClearasilUltra Acne plus Marks Treatment', 'Clearskin ProfessionalAcne Mark Treatment', 'ClearskinBlemish Clearing Acne Body Wash', 'CVS Health Advanced Acne Spot Treatment', 'Dr. C. Tuna Acne Blemish Control Serum', 'Isomers Clear Skin Acne Treatment Lotion', 'MG217 Psoriasis Therapeutic Conditioner', 'NCGC00159447-01', 'NCGC00159447-02', 'NCGC00159447-04', 'NCGC00159447-06', 'NCGC00257065-01', 'NCGC00259022-01', 'Sea Breeze Actives Clear-pore Astringent', 'Sea Breeze Actives Deep-clean Astringent', 'ACIDUM SALICYLICUM [WHO-IP LATIN]', 'Acne Defense Foaming CleanserMerle Norman', 'Acne Treatment Clear Gel-Maximum Strength', 'ACNE TREATMENT DAILY CLEANSING BAR', 'Apple Cider Vinegar Anti-dandruff Shampoo', 'AVEDA OUTER PEACE ACNE RELIEF PADS', 'Better Braids Medicated Un-BraidMedicated', 'BioreWitch Hazel Pore Clarifying Cleanser', 'Bodewell Psoriasis Scalp Relief Treatment', 'BP-12826', 'Classic Care Apricot ScrubBlemish Control', 'Clearasil UltraRapid Action Seal-to-Clear', 'ClearskinBlemish Clearing Foaming Cleanser', 'Compound W Total Care Wart and Skin Kit', 'Dr.Different Scaling Toner for Oily skin', 'Epielle Exfoliating ScrubExfoliating Scrub', 'EVERY MAN JACK CHARCOAL FACE SCRUB', 'First Aid Beauty FAB Acne Spot Treatment', 'Full and Strong Anti-dandruff Conditioner', 'Garnier Clean Blackhead Eliminating Scrub', 'Gold Bond Ultimate Psoriasis Relief Cream', 'KSC-11-207-4', 'Medicated Gel Cleanser-2% Salicylic Acid', 'Meijer Clarifying Body WashAcne Treatment', 'MU LAB YECO SOLU TION BP Refresh EX', 'Pharmacys Prescription 8 OZ Acne Control', 'Salicylic acid & Sulfur Soap (Salt/Mix)', 'Salicylic acid, ACS reagent, >=99.0%', 'Salicylic acid, plant cell culture tested', 'Salicylic acid, ReagentPlus(R), >=99%', 'Scholls Wellness Company LLCCorn Removers', 'Sebobalance Purifying Sebo-absorbing Mask', 'SkinCeuticals Silymarin CF Acne Treatment', 'So Fresh So Clean Maximum Acne Treatment', 'sugar rush no bullzit acne spot treatment', 'SUPERSMOOTH ACNE CLEAR 5 MIN MASK', 'Terrasil Psoriasis TherapyMaximum Strength', 'TS-03583', 'Visco-gel Medicated Round Callus Removers', 'amazon basics acne blackhead clearing scrub', 'Bleackhead removing Medicated scrubDaylogic', 'CLARIFYING TONER SALICYLIC ACID 1%', 'Clearasil Active Lightweight Face and Body', 'Clearasil Rapid Rescue Deep Treatment Pads', 'Clearasil Rapid Rescue Deep Treatment Wash', 'Clearasil UltraAcne Plus Marks Daily Scrub', 'ClearasilUltra Acne Plus Marks Daily Scrub', 'Clinical Emergency Zit StickAcne Treatment', 'DermarestPsoriasis Medicated Skin Treatment', 'DermazorPsoriasis and Seborrheic Dermatitis', 'Dg Deep Cleaning Astringent Sensitive Skin', 'EVEN BETTER CLINICAL ACNE SOLUTIONS', 'Fresh Detox 2 IN 1 Anti-dandruff Shampoo', 'La Roche Posay Effaclar Medicated Cleanser', 'Miss Spa Banish Microneedle Spot Treatment', 'NELLY DEVUYST MICELLAR FOAM BIOACNE', 'Neutrogena SkinClearing Mineral-Soft Beige', 'Neutrogena Stubborn Blackheads Daily Serum', 'Neutrogena Stubborn Texture Daily Cleanser', 'Nu Skin Clear ActionAcne Medication Toner', 'OFFECTS TE-PADS ACNE PORE TREATMENT', 'OKAY Nourishing Peppermint Scrub and Mask', 'pHisodermCLEAN ANTI-BLEMISH BODY WASH', 'Pink Grapefruit Foaming Acne Scrubdaylogic', 'PsoriasinTherapeutic Shampoo and Body Wash', 'Rite Aid Acne Pads, Daily Cleansing Pads', 'Salicylic Acid 1.0 mg/ml in Acetonitrile', 'SBI-0051510.P003', 'SO TOTALLY CLEAN DEEP PORE CLEANSER', 'TULA acne clearing and tone correcting gel', 'Up and UpBlemish Controlling Apricot Scrub', 'Witch Hazel Moisture Anti-Dandruff Shampoo', 'Yes To Tomatoes Acne Control Gel Cleanser', 'Yes To Tomatoes Detoxifying Spot Treatment', '111MedCo 2% Salicylic Acid Cleansing Bar', 'Apple Cider Vinegar Anti-dandruff Leave-In', 'Apple Cider Vinegar Anti-dandruff Pre-Wash', 'As I AmDry and Itchy Scalp Care Treatment', 'BACK-UP PLAN ACNE-CONTROL BODY MIST', 'BELEI OILFREE FACIAL CLEANSING WIPES', 'CANAFARMA Spot On Acne Treatment Cleanser', 'Clarity Clear Skin EssentialsAcne treatment', 'Clearasil Rapid Rescue Deep Treatment Scrub', 'Clearasil Ultra Rapid ActionDaily Face Wash', 'ClearasilUltra Rapid Action Daily Face Wash', 'ClearskinClear Emergency Intensive Treatment', 'CLENZIDERM PORE THERAPYACNE TREATMENT', 'DermarestPsoriasis Medicated Scalp Treatment', 'Dial Acne Control Deep Cleansing Body Wash', 'Dial Acne Control Deep Cleansing Face Wash', 'Dr Young AC CONTROL U line Clearing Mist', 'First Aid Beauty Anti-Dandruff Scalp Serum', 'Keep the Peace Acne-Calming Cream Cleanser', 'mark. back up planAnti-Acne Back Treatment', 'Neutrogena SkinClearing Mineral-Honey Beige', 'no zit sherlock acnepurifying cleanser toner', 'Soft Services CLEARING Mist Breakout Tonic', 'TRIDERMA PSORIASIS CONTROL BODY WASH', 'WALGREENS ALL PURPOSE PSORIASIS WASH', 'Walgreens Foaming Acne ScrubPink Grapefruit', 'Yes To Tomatoes Acne Clearing Facial Toner', 'ACTIV O2 ACNE TREATMENT CLEANSING BAR', 'Aveeno Clear Complexion Daily Cleansing Pads', 'CARIBBEAN BEAUTY-SCALP TREATMENT MASK', 'Charcoal Acne ScrubHelp clear acne blemishes', 'Clarity Clear Skin EssentialsFoaming Cleanser', 'Clear Skin Days Clarifying Cleanser and Mask', 'Clearasil Gentle Prevention Daily Clean Pads', 'Clearasil Gentle Prevention Daily Clean Wash', 'Clearasil UltraAcne plus Marks Wash and Mask', 'Clearasil UltraOn-The-Go Rapid Action Wipes', 'Clearskin Blemish ClearingOvernight Treatment', 'Clearskin Pore PenetratingBlack Mineral Mask', 'Clearskin ProfessionalClear Pore Thermal Mask', 'CLENZIDERM DAILY CARE FOAMING CLEANSER', 'Dr. C. Tuna Acne Clear Complexion Cleanser', 'Dr. Groot Anti-dandruff Scalp Care 2 in 1', 'Equate 2% Salicylic acid Acne treatment pad', 'FT-0645123', 'FT-0674502', 'FT-0674503', 'H0206', 'H1342', 'Neutrogena Blackhead Eliminating Daily Scrub', 'Neutrogena Rapid Clear Acne Eliminating Spot', 'Neutrogena SkinClearing Mineral-Classic Ivory', 'Neutrogena SkinClearing Mineral-Natural Beige', 'Neutrogena SkinClearing Mineral-Natural Ivory', 'NEXT CELL MEDICALACNE CLEANSING WIPES', 'NS00010274', 'Proactiv Plus Complexion Perfecting Hydrator', 'Salicylic acid, tested according to Ph.Eur.', 'SkinCeuticals Clarifying Exfoliating Cleanser', 'TREAT SO DEEP ACNE-FIGHTING TREATMENT', 'WALGREENS APRICOT SCRUB ACNE TREATMENT', 'Acne Control Rapid Relief Acne Spot Treatment', 'Acne Relief Retinol Treatment and Moisturizer', 'Apple Cider Vinegar Anti-dandruff Conditioner', 'Blistex Stridex Spot and T-zone Acne Cleargel', 'Clean and Clear Advantage Acne Spot Treatment', 'Clearasil Daily ClearOil-Free Daily Face Wash', 'clearskinclear emergency instant spot treatment', 'Compound WMaximum Strength Fast Acting Liquid', 'Compound WMaximum Strength One Step Invisible', 'Dr Young AC CONTROL AC Out Spot stop Serum', 'Dr. Sheffield Psoriasis Medicated Moisturizer', 'EN300-16723', 'ERADIKATE SALICYLIC ACID ACNE TREATMENT', 'La Prairie SwitzerlandCellular Blemish Control', 'Maximum Strength One Step Wart Remover Strips', 'Meijer Blackhead Clearing ScrubAcne medication', 'Neutrogena All In 1 Acne Control Daily Scrub', 'Nutricentials Here You Glow Exfoliating Toner', 'Ped X Callus Removers, Extra Thick Medicated', 'Pore Release 2 Salicylic Acid Acne Treatment', 'REPIEL SMART FOOT PEELING PERFECT CARE', 'Salicylic acid, SAJ first grade, >=99.0%', 'Skinlycious Clear Skin Essentials Starter kit', 'Two Step Jelly Mask-Brightening and Nutrition', 'Yes To Tomatoes Acne Fighting Spot Treatment', 'Yes To Tomatoes Detoxifying Charcoal Cleanser', 'Yes To Tomatoes Detoxifying Charcoal Mud Mask', '365 Anti Dandruff Shampoo Conditioner 2 in 1', 'Acne Control Outsmart Acne Clarifying Treatment', 'C00805', 'Cetaphil Gentle Clear Clarifying Acne Cleanser', 'Cetaphil Gentle Clear Triple-Action Acne Serum', 'Clean and Clear Essentials Deep Cleansing Toner', 'Clear Proof Pore Purifying SerumAcne Medication', 'Clearasil Daily ClearDaily Pore Cleansing Pads', 'Clearskin Blackhead EliminatingDaily Astringent', 'Clearskin ProfessionalDeep Pore Cleansing Scrub', 'ClearskinBlackhead Eliminating Daily Astringent', 'Cover FX Mattifying Primer Plus Acne Treatment', 'CVS Clarifying Acne Body Wash-Pink Grapefruit', 'CVS PHARMACYCLEAR SKIN DAILY MOISTURIZER', 'D00097', 'D70842', 'Extra Thick Callus Removers with Salicylic Acid', 'I DEW CARE FIX MY ZIT ACNE GELTREATMENT', 'mark. Help WantedAnti-Acne Exfoliating Cleanser', 'no zit sherlock acnespot treatmentspot treatment', 'Perricone Acne Relief Gentle Exfoliating Toner', 'Phisoderm Clear Confidence Daily Gel Face Wash', 'Salicylic acid, Vetec(TM) reagent grade, 98%', 'THE BETTER SKIN CO.ZIT NO MORE KLEANSE', 'Witch Hazel Moisture Anti-Dandruff Conditioner', 'AB00489876_15', 'ACNE SOLUTIONSSPOT HEALING ACNE MEDICATION', 'Antibacterial Medicated Toner-2% Salicylic Acid', 'BENZOIC ACID,2-HYDROXY   SALICYLIC ACID', 'BOTANIC HEAL boH Acne Sensitive Fo am Cleanser', 'CelestyACNE series CLARIFYING TREATMENT PADS', 'Cetaphil Gentle Clear Mattifying Acne Moisturizer', 'Clarity Clear Skin EssentialsAcne Spot Treatment', 'Clear Proof Blemish Control TonerAcne Medication', 'Clearasil Stubborn Acne Control 5in1 Daily Pads', 'clearskinclear emergency intensive cream cleanser', 'DAILY CARE FOAMING CLEANSERACNE TREATMENT', 'mark.Get Treatment Anti-Acne Overnight Treatment', 'Neutrogena Body Clear Body Wash Pink Grapefruit', 'Neutrogena deep clean purifying cooling gel scrub', 'Neutrogena SkinClearing Mineral Powder-honey 85', 'pHisodermCLEAN ANTI-BLEMISH FACIAL CLEANSER', 'Pimple Correct 2% Salicylic Acid Acne Treatment', 'Premier Solutions Liquid Corn and Callus Remover', 'RAF Five-After Hours Salicylic Acid Moisturizing', 'RAF Five-Wash Away Salicylic Acid Gel Cleanser', 'Salicylic acid, puriss. p.a., >=99.0% (T)', 'SCRUB SO CLEAN ACNE-FIGHTING SUPER SCRUB', 'TRIDERMA Psoriasis Control Face and Body Cream', 'TULA Skincare Keep it Clear Acne Foam Cleanser', 'VANIBISS BUTT and THIGHS Acne Treatment Cream', 'Yes To Tomatoes Acne Fighting Scrub and Cleanser', 'Acne Control Superclean Body WashAHA BHA Formula', 'ACNE RELIEF CALMING TREATMENT AND HYDRATOR', 'ACNE solutionsCLEANSING BAR FOR FACE AND BODY', 'Alumier MD HydraSmooth Non-Comedogenic Moisturizer', 'BANSBAO SKIN BRIGHTENING AND SPOTS-REMOVING', 'CelestyOil Control Series Mattifying Foam Cleanser', 'Clean and Clear Advantage Acne Control Moisturizer', 'Clean and Clear Essentials Deep CleaningAstringent', 'CLEAR IMPROVEMENT PORE CLEARING MOISTURIZER', 'Clearasil Stubborn Acne Control 5in1 Weekly Scrub', 'ClearskinBlackhead Eliminating Deep Treatment Mask', 'CVS Health Blackhead Clearing ScrubAcne Medication', 'DAILY CLEANSERSALICYLIC ACID ACNE TREATMENT', 'Dr. Joe lab ACNE CONTROL CLARIFYING CLEANSER', 'Maximum Strength Wart Remover With Salicylic Acid', 'Mediceuticals X-DermaDry Scalp and Hair Treatment', 'MULTI-ACTION CLEAR-ACNE CLEARING TREATMENT', 'Neutrogena Scalp Therapy Anti-Dandruff Itchy Scalp', 'NeutrogenaSkin Clearing Blemish Concealer-Buff 09', 'NeutrogenaSkin Clearing Blemish Concealer-Deep 20', 'NeutrogenaSkin Clearing Blemish Concealer-Fair 05', 'NeutrogenaSkin Clearing Blemish Concealer-Light 10', 'Nu SkinClear Action Acne Medication Day Treatment', 'OxyDetox Care Invisible Healing Treatment Patches', 'Q193572', 'Scholls Wellness Company LLCDuragel Callus Remover', 'THE INKEY LIST SUCCINIC ACID ACNE TREATMENT', 'Vichy Laboratoires Normaderm Daily Gentle Cleanser', 'WALGREENS DAILY REPAIR PSORIASIS MOISTURIZER', 'WALGREENS FOAMING BODY WASH ACNE TREATMENT', 'Yes To Tomatoes Detoxifying Charcoal Sleeping Mask', 'Almay Clear Complexion Liquid Makeup for Oily Skin', 'AMBI Even and Clear Exfoliating Wash Acne Treatment', 'Avene Cleanance Acne Medicated Clearing Gel Cleanser', 'CARBASALATE CALCIUM IMPURITY C [EP IMPURITY]', 'Clarisonic Pore and Blemish Cleanser Acne Treatment', 'Clean and Clear acne triple clear exfoliating scrub', 'Clear Proof Clarifying Cleansing GelAcne Medication', 'Clearasil Active Deep Cleansing Face and Body Wash', 'Clearasil Stubborn Acne Plus Marks One Minute Mask', 'component of Solarcaine first aid spray (Salt/Mix)', 'Foaming acne scrubFor a cleaner, Clearer Complexion', 'Home Health Psoriasis Medicated Scalp and Body Wash', 'J-509667', 'Kiehls Since 1851 Blue Herbal Acne Spot Treatment', 'NELLY DEVUYST SALICYLIC ACID COMPLEX BIOACNE', 'Neutrogena Rapid Clear 2 In 1 Fight and Fade Toner', 'Neutrogena Scalp Therapy Anti-Dandruff Daily Control', 'NeutrogenaSkin Clearing Blemish Concealer-Medium 15', 'Nu Skin Clear ActionAcne Medication Foaming Cleanser', 'Nu Skin Clear ActionAcne Medication Night Treatment', 'OXYGENETIX OXYGENATING FOUNDATIONACNE CONTROL', 'Peach and Lily Peaches Slices Acne Exfoliating toner', 'Scholls Wellness Company LLCDURAGEL CORN REMOVER', 'Scholls Wellness Company LLCOne Step Corn Removers', 'SIGNATURE CARE BLEMISH AND BLACKHEAD CONTROL', 'Soothion Psoriasis and Seborrheic Dermatitis Formula', 'St. IvesBlemish and Blackhead Control Apricot Scrub', 'TULA Skincare Breakout Breakthrough Acne Toner Pads', 'Almay Clear Complexion Blemish Healing Spot Concealer', 'Apple Cider Vinegar Itch Relief Anti-Dandruff Shampoo', 'Awaken By Quality Choice Ultra Clean Daily Face Wash', 'Better Braids Medicated Leave in ConditionerMedicated', 'Clarity Clear Skin EssentialsDeep-Cleaning Astringent', 'Clearasil Stubborn Acne Control 5in1 Exfoliating Wash', 'Clearasil Stubborn Acne Control 5in1 One Minute Mask', 'First Aid Beauty FAB Pharma BHA Acne Spot Treatment', 'First Aid Beauty FAB Pharma White Clay Acne Treatment', 'Hairitage Power Punch Anti-Dandruff Pre-Wash Booster', 'MARK. BLEMISH BANISHERAnti-Acne Body Treatment Pads', 'NATUROPATHICA CHILL CHOCOLATE VINE DETOX TONIC', 'Neutrogena Scalp Therapy Anti-Dandruff Extra Strength', 'Neutrogena Stubborn Body Acne Cleanser and Exfoliator', 'Nu Skin Clear Action Acne Medication Night Treatment', 'PATCHOLOGY BREAKOUT BOX 3-IN-1 ACNE TREATMENT', 'Peach and Lily Peaches Slices Acne Clarifying Cleanser', 'Perricone Acne Relief Calming and Soothing Clay Mask', 'Personal Care Sensitive Skin Deep Cleaning Astringent', 'Replenix Acne Solutions Gly-Sal 2-2 Foaming Cleanser', 'Rosemary and Salicylic Acid Acne Clearing Moisturizer', 'Scholls Wellness Company LLCClear Away Wart Removers', 'SHISEIDO WASO KOSHIRICE ACNE CALMING TREATMENT', 'Skinceuticals Blemish Plus Age Defense Acne Treatment', 'SkinCeuticals Silymarin CF Acne Treatment Antioxidant', 'SOME BY MI AHA BHA PHA 30 DAYS MIRACLE TONER', 'SOME BY MI CHARCOAL BHA PORE CLAY BUBBLE MASK', 'SUNDAY RILEY ultra-clarifying ACNE TREATMENT FACE', 'UNBLEMISH Regimen for Acne, Blemishes and Breakouts', 'Vibrant Color with Rose Essence Anti-dandruff Shampoo', 'Vichy Laboratoires Normaderm Acne Control Moisturizer', 'Yes To Booty-Ful Paper Mask-detoxified plus acne-free', '2% Salicylic Acid Suitable for Oily or Acne-Prone Skin', 'bareMinerals Blemish Remedy Acne Clearing Treatment Serum', 'Bareminerals Blemish Remedy Acne Treatment Gelee Cleanser', 'Blue Herbal Spot Treatment Salicylic Acid Acne Treatment', 'CeraVe Developed with Dermatologists Psoriasis Cleanser', 'Clearasil Daily ClearOil-Free Daily Face Wash Sensitive', 'CLEARSKIN PROFESSIONALINVISIBLE BLEMISH TREATMENT', 'clearskinblemish clearing 2-in-1 treatment and hydrator', 'component of Fostex medicated bar and cream (Salt/Mix)', 'F2191-0216', 'GNC PET WELLNESS ULTRA MEDICATED ANTI-SEBORRHEIC', 'I DEW CARE CLEAN ZIT AWAY ACNE FOAMING CLEANSER', 'ID Anti-Acne Toner Clarifying Face Plus Body Treatment', 'Image Skincare Clear Cell Clarifying Acne Spot Treatment', 'Kiehls Since 1851 Blue Herbal Acne Cleanser Treatment', 'Lancell Huitomo Hair Loss Prevention Hair Growing Tonic', 'MeijerOil Free Acne Wash Pink Grapefruit Foaming Scrub', 'Pimple Potion Retinal Plus Salicylic Acid Acne Treatment', 'RAF Five-Spot On Salicylic Acid Roll-On Acne Treatment', 'Specific Beauty Clarifying Wash Acne Treatment Cleanser', 'TARGET UP AND UP FOAMING BODY WASH ACNE TREATMENT', 'Vichy Laboratoires Normaderm Phytoaction Deep Cleansing', 'Well at Walgreens Blemish and Blackhead Control Apricot', 'Apple Cider Vinegar Itch Relief Anti-Dandruff Conditioner', 'Artistry Studio Done With Zit Acne Treatment Clearing Gel', 'Aveeno Positively Radiant Clear Complexion Daily Moisturizer', 'Aveeno Positively Radiant Clear Complexion Foaming Cleanser', 'bareMinerals Blemish Rescue Skin-Clearing Loose Foundation', 'CeraVe Developed with Dermatologists Acne Control Cleanser', 'CeraVe Developed with Dermatologists Psoriasis Moisturizing', 'CLENZIDERM DAILY CARE FOAMING CLEANSERACNE TREATMENT', 'CVS Clarifying Acne Body Wash-Pink GrapefruitAcne Treatment', 'DL-LYSINE ACETYLSALICYLATE IMPURITY A [EP IMPURITY]', 'FYENACEL CALMING SHOOTER CELLANDIR HAIR LOSS-Shampoo', 'Harmon Face Values Blemishes and Blackheads Apricot Scrub', 'Men plus Care Advanced Acne Clear Face plus Body Cleanser', 'MILANI ERASE BASE BLEMISH CONTROL PRIMER Salicylic Acid', 'OXYADVANCED CARE 3 in 1 RETEXTURIZING CLEANSING PADS', 'OXYADVANCED CARE MAXIMUM STRENGTH 3-in-1 ACNE PADS', 'PRICKLY PEAR and SALICYLIC ACID ACNE CLEARING TONIC', 'RAF Five-Clear the Way Salicylic Acid Acne Treatment Pads', 'Salicylic acid, certified reference material, TraceCERT(R)', 'Scholls Wellness Company LLCLiquid Corn and Callus Remover', 'SOME BY MI AHA BHA PHA 30 DAYS MIRACLE SERUM LIGHT', 'Vibrant Color with Rose Essence Anti-dandruff Conditioner', 'Vichy Laboratoires Normaderm Acne Control Daily Moisturizer', 'Vichy Laboratoires Normaderm BHA Exfoliating Acne Treatment', 'VMV HYPOALLERGENICS ID SKIN-BUFFING CLEANSING SCRUB', 'ACNE solutions liquid MAKEUPSALICYLIC ACID ACNE TREATMENT', 'ARTISTRY STUDiO Rose All Day Anti Acne Toner Pore Refresher', 'CelestyHyperpigmentation Series Ultra Brightening Gel Cleanser', 'Clean and Clear Essentials Deep Cleansing TonerSensitive Skin', 'clear days aheadfast-acting salicylic acid acne spot treatment', 'clear days aheadoil-free salicylic acid acne treatment cleanser', 'Dr. Joe lab ACNE CONTROL CLARIFYING CLEANSERDR JOE LAB', 'Equate Beauty Quick Action Pads Salicylic Acid Acne Treatment', 'Inixial Perfection PURITY Salicylic Acid 0.5% Acne Treatment', 'LA Roche Posay Laboratoire Dermatologique Effaclar Clarifying', 'LEROSETT High-Content Organic Acne TreatmentBotanically Based', 'Neutrogena Scalp Therapy Anti-Dandruff Scalp Build-Up Control', 'Salicylic acid, British Pharmacopoeia (BP) Reference Standard', 'Salicylic acid, European Pharmacopoeia (EP) Reference Standard', 'Scholls Wellness Company LLCDS EXTRA THICK CALLUS REMOVER', 'Ultra CC Radiant Foundation Broad Spectrum SPF 17 Warm-Medium', 'Vichy Laboratoires Normaderm Phytoaction Daily Deep Cleansing', 'Acne Free BLACKHEAD REMOVING SCRUB 2 Salicylic Acid with Charcoal', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFair 1C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationLight 2W', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium 3C', 'blackhead solutions self-heating blackhead extractor acne medication', 'CeraVe Developed with Dermatologists Acne Control Acne Treatment', 'clear days aheadovernight repair salicylic acid acne treatment pads', 'Higher Education Rush Clear Complexion Wipes With 2% Salicylic Acid', 'Hill Country Essentials Apricot Scrub Blemish and Blackhead Control', 'Inixial Perfection STOP BLEMISHES Salicylic Acid 2% Acne Treatment', 'Maximum Strength One Step Wart Remover Strips with Salicylic Acid', 'MULTI-ACTION CLEAR-ACNE CLEARING TREATMENT2% SALICYLIC ACID', 'NATUROPATHICA CHLOROPHYLL AND SALICYLIC ACID SPOT TREATMENT', 'Salicylic acid, United States Pharmacopeia (USP) Reference Standard', 'SKIN PHARMACY ADVANCED ACNE THERAPY CLARIFYING DAILY CLEANSER', 'SKIN PHARMACY ADVANCED ACNE THERAPY OVERNIGHT SALICYLIC ACID', 'SKIN PHARMACY ADVANCED ACNE THERAPY PORE REFINING FACIAL MASK', 'SKINPHARMACY ADVANCED ACNE THERAPY OVERNIGHT SALICYLIC ACID', 'SKINPHARMACY ADVANCED ACNE THERAPY PORE REFINING FACIAL MASK', 'Vichy Laboratoires Normaderm BHA Exfoliating Serum Acne Treatment', 'Vichy Laboratoires Normaderm Phytoaction Acne Control Moisturizer', 'Vitale Sensitive Scalp 12 In 1 Instant Relief Anti Dandruff Spray', 'ZO Skin Health Skin Normalizing System with Rozatrol Booster Serum', 'ACNE SOLUTIONS CLEARING CONCEALERACNE MEDICATION ALL SKIN TYPES', 'AcneFree Dermatology Inspired Care Blackhead Removing Scrub Acne Treatment', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationDeepest Deep 6C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFair Ivory 1N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFairly Light 1 NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationGolden Nude 3.5NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Beige 2.5N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Dark 5CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Tan 3.5CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Ivory 2N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Medium 3N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Tan 4N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationSoft Medium 2CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationTan Nude 3.5W', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationWarm Deep 5.5N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationWarm Tan 4.5CN', 'blackhead solutions 7 day deep pore cleanse and scrub acne medication', 'clear days aheadoil-free salicylic acid acne treatment and moisturizer', 'Inixial Perfection MATT BALANCING CARE Salicylic Acid 2% Acne Treatment', 'IT Cosmetics Bye Bye Breakout Concentrated Derma Serum Acne Treatment', 'LA Roche Posay Laboratorie Dermatologique Effaclar Medicated Cleanser', 'PATCHOLOGY THE BLEMISH BUSTER BREAKOUT BOX 3-IN-1 ACNE TREATMENT', 'SOME BY MI AHA BHA PHA REAL CICA 92% COOL CALMING SOOTHING gel', 'TULA Skincare Breakout Breakthrough Acne Clarifying Toner Pads Refill', 'Vichy Laboratoires Normaderm Phytoaction Acne Control Daily Moisturizer', 'Walgreens Dandruff Itchy Dry Scalp Defense Plus Vitamins and Botanicals', 'ZO SKIN HEALTH OFFECTS CORRECT and CONCEAL ACNE TREATMENT (LIGHT)', 'ZO SKIN HEALTH OFFECTS CORRECT and CONCEAL ACNE TREATMENT (MEDIUM)', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFairly Medium 1.5C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationGolden Beige 2.5NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Deep 5.5NW', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER', 'InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10', 'Kerastase Paris K Symbiose Scalp Renewal Micro Exfoliating Scrub Antidandruff Treatment', 'Kerastase Paris K Symbiose Serum Nuit Antipelliculaire Intensif Antidandruff Treatment', 'Kiehls Since 1851 Dermatologist Solutions Breakout Control Acne Treatment Facial', 'Kiehls Since 1851 Dermatologist Solutions Expertly Clear Acne Treating and Preventing', 'La Roche Posay Laboratoire Dermatologique Effaclar AntiAcne Pore Refining Acne Treatment', 'La Roche Posay Laboratoire Dermatologique Effaclar Pore Refining Acne Treatment', 'Leader Therapeutic DandruffAnti-Dandruff, anti-seborrheic dematitis and anti-psoriasis', 'NATUROPATHICA COLLOIDAL SILVER AND SALICYLIC ACID ACNE CLEARING CLEANSER', 'Salicylic acid, 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material', 'Salicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Spa Cology Skin Clearing Body Wash Salicylic Acid Acne Treatment Pink Grapefruit', 'Walgreens Dandruff Itchy Dry Scalp Defense Plus Vitamins and BotanicalsAnti-dandruff', 'ZO Skin Health Skin Normalizing System Therapeutic Treatment for red, sensitized skin', '8052-31-1', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER01 ivory', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER10 walnut', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER11 coffee', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER12 cocoa', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER13 fudge', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER2 linen', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER2.5 bisque', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER4 sand', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER5 beige', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER6 Honey', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER7 olive', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER8 amber', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER9 almond', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER9.5 chai', 'Serious Skincare Continuously Clear Acne Medication For Problematic skin Dry Lo Pro All-Over Treatment', 'Benzoic acid, 2-hydroxy-, ion(1-)', 'ortho-salicylic acid', 'Natural Salicylic Acid', '2-Hydroxybenzoic Acid, Natural', 'STK258681', 'salicylic acid', 'Salicylic acid', '69-72-7']"	138.031694	0.5732799999999998	negative	mcebio	pluskal_mce_1D2_N7_id
SGTNSNPWRIOYBX-HHHXNRCGSA-N	SGTNSNPWRIOYBX	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	COc1c(OC)cc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	Dexverapamil	['Dexverapamil', '38321-02-7', 'Dexverapamilum', '(R)-verapamil', '(+)-verapamil', 'Dexverapamilo', 'Dexverapamil [INN]', '(+)-(R)-verapamil', '(R)-(+)-verapamil', 'd-verapamil', 'Verapamil, (r)-', '(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile', 'QR5PYD126V', 'CHEBI:77734', '(+)-3-(3,4-dimethoxyphenyl)-6-[(5,6-dimethoxyphenethyl)methylamino]hexane-3-carbonitrile', '(+)-(R)-5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile', '(+)-3-(3,4-Dimethoxyphenyl)-6-((5,6-dimethoxyphenethyl)methylamino)hexane-3-carbonitrile', '(R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile', 'R(+)-VERAPAMIL', 'UNII-QR5PYD126V', 'Dexverapamilum [INN-Latin]', 'Dexverapamilo [INN-Spanish]', 'Verapramil', 'verapamil-r', 'EINECS 253-878-4', 'Verapamil (r)-form', 'CHEMBL197', 'VERAPAMIL, (+)-', 'SCHEMBL33297', 'SGTNSNPWRIOYBX-HHHXNRCGSA-N', 'VERAPAMIL (R)-FORM [MI]', 'VERAPAMIL, (+)-(R)-', 'VERAPAMIL, (R)-(+)-', '2-(3,4-dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', 'BDBM50338982', 'DB14063', 'NCI60_010786', 'NS00098794', 'Q27147324', '4-[3,4-dimethoxyphenethyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-1-isopropylbutyl cyanide', '(+)-(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '(+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '(.ALPHA.R)-.ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)BENZENEACETONITRILE', '(2R)-(+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '(S)-2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', '(S)-2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile; hydrochloride', '(Verapamil) 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', '5-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-2-(3,4,5-trimethoxy-phenyl)-pentanenitrile', '5-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-2-(4-methoxy-phenyl)-pentanenitrile', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, (R)-', 'I6H', 'Verapamil;2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', 'DTXSID501009404', '38176-02-2', '(R)-Verapamil (hydrochloride)', 'Dexverapamil Hydrochloride', '(R)-(+)-Verapamil Hydrochloride', '(R)-Verapamil Hydrochloride', 'Verapamil hydrochloride, (+)-', '(2r)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile hydrochloride(1:1)', '(+)-verapamil hydrochloride', '(+)-[3-cyano-3-(3,4-dimethoxyphenyl)hex-6-yl](5,6-dimethoxyphenethyl)methylammonium chloride', 'B0P742MK5O', 'CHEBI:77739', 'NSC-632821', '(+)-(3-Cyano-3-(3,4-dimethoxyphenyl)hex-6-yl)(5,6-dimethoxyphenethyl)methylammonium chloride', 'UNII-B0P742MK5O', 'dexverapamil HCl', 'dexverapamil.HCl', 'EINECS 253-810-3', 'R(+)-VERAPAMIL HYDROCHLORIDE', 'SCHEMBL8759750', 'CHEMBL1994739', 'DTXSID80959103', 'DEXVERAPAMIL MONOHYDROCHLORIDE', 'NSC632821', 'LU-33925', 'MS-29129', 'HY-135336', 'CS-0111666', 'R-Verapamil Hydrochloride from Knoll Pharma.', 'VERAPAMIL (R)-FORM HYDROCHLORIDE [MI]', 'F82532', 'Q27147334', '(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride', '(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile hydrochloride', '(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium chloride', '2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile--hydrogen chloride (1/1)', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, MONOHYDROCHLORIDE, (.ALPHA.R)-', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, MONOHYDROCHLORIDE, (R)-', '(R)-(+)-Verapamil (hydrochloride)', 'Dexverapamil', '(R)-Verapamil (hydrochloride)', '38176-02-2']	454.283158	3.1340200000000014	positive	mcebio	pluskal_mce_1D2_N7_id
VLLFGVHGKLDDLW-SFHVURJKSA-N	VLLFGVHGKLDDLW	CC1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1	C[C@@]1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)C=CSC(N)=N1	Atabecestat	['Atabecestat', '1200493-78-2', 'JNJ-54861911', 'JNJ-54861911-AAA', 'Atabecestat [INN]', 'RSC-385896', 'Atabecestat [USAN]', '2834W8D6GK', '(S)-N-(3-(2-amino-4-methyl-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide', '2-pyridinecarboxamide, N-(3-((4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-', 'N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide', 'N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide', 'Atabecestat (USAN/INN)', 'Atabecestat [USAN:INN]', 'UNII-2834W8D6GK', 'GTPL9963', 'CHEMBL3916243', 'SCHEMBL12359105', 'BDBM210070', 'EX-A6458', 'AKOS040741175', 'DB15307', 'RSC- 385896', 'MS-25881', 'HY-109052', 'CS-0031557', 'D11456', 'G16264', 'US9270353, 17', 'h3C', 'N-(3-((4S)-2-AMINO-4-METHYL-4H-1,3-THIAZIN-4-YL)-4-FLUOROPHENYL)-5- CYANOPYRIDINE-2-CARBOXAMIDE', 'N-(3-((4S)-2-Amino-4-methyl-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-2-pyridinecarboxamide', 'C18H14FN5OS', 'Atabecestat', 'Atabecestat', '1200493-78-2']	367.090309	2.5903400000000003	both	mcebio	pluskal_mce_1D2_N7_id
QAYHKBLKSXWOEO-UHFFFAOYSA-N	QAYHKBLKSXWOEO	Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1	Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1	gartisertib	['gartisertib', '1613191-99-3', 'VX-803', '2-amino-6-fluoro-N-(5-fluoro-4-(4-(4-(oxetan-3-yl)piperazine-1-carbonyl)piperidin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'M-4344', 'Gartisertib [INN]', '7OM98IUD1O', 'M4344', 'M 4344 [WHO-DD]', 'VX803', 'VX-803 (M4344)', 'ATR inhibitor 2', '2-Amino-6-fluoro-N-(5-fluoro-4-(4-((4-(oxetan-3-yl)piperazin-1-yl)carbonyl)-1-piperidyl)-3-pyridyl)pyrazolo(1,5-a)pyrimidine-3-carboxamide', '2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Pyrazolo(1,5-a)pyrimidine-3-carboxamide, 2-amino-6-fluoro-N-(5-fluoro-4-(4-((4-(3-oxetanyl)-1-piperazinyl)carbonyl)-1-piperidinyl)-3-pyridinyl)-', 'UNII-7OM98IUD1O', 'CHEMBL4650286', 'SCHEMBL15769656', 'GTPL11647', 'QAYHKBLKSXWOEO-UHFFFAOYSA-N', 'BDBM412060', 'EX-A4348', 'MFCD31803930', 'NSC835776', 's9639', 'AKOS040732493', 'NSC-835776', 'US10392391, Compound I-G-32', 'VX-803; M4344; ATR inhibitor 2', 'MS-29975', 'SY282745', 'HY-136270', 'CS-0122454', 'M 4344', 'A935054', 'Z3847528774', '2-Amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-oxetanyl)piperazine-1-carbonyl]-1-piperidyl]-3-pyridyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', '2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1-piperidyl]-3-pyridyl]pyrazolo pyrimidine-3-carboxamide', '2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1-piperidyl]-3-pyridyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', '2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide Computed by Lexi', 'gartisertib', 'ATR inhibitor 2', '1613191-99-3']	541.236142	-0.4143499999999964	positive	mcebio	pluskal_mce_1D2_N7_id
XUYPXLNMDZIRQH-LURJTMIESA-N	XUYPXLNMDZIRQH	CSCCC(NC(C)=O)C(=O)O	CSCC[C@H](NC(C)=O)C(=O)O	N-Acetyl-L-methionine	['N-Acetyl-L-methionine', '65-82-7', 'N-Acetylmethionine', 'Acetyl-L-methionine', 'Methionamine', 'Ac-Met-OH', 'Thiomedon', 'Acetylmethionine', 'L-(N-Acetyl)methionine', 'L-Methionine, N-acetyl-', 'Methionin', 'AcMet', 'Acetylmethionin', 'acetyl methionine', 'Methionine, N-acetyl-, L-', '(S)-2-acetamido-4-(methylthio)butanoic acid', 'N-Ac-Met', '(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid', 'Nalpha-acetyl-L-methionine', '(2S)-2-acetamido-4-methylsulfanylbutanoic acid', '9J12WX5B6A', 'MFCD00064441', 'N-ACETYL-METHIONINE', 'N-Acetyl(methyl)homocysteine', '(2S)-2-(Acetylamino)-4-(methylsulfanyl)butanoic Acid (N-Acetyl-L-Methionine)', 'N-acetyl methionine', '4-04-00-03205 (Beilstein Handbook Reference)', 'N-Acetyl(methyl)homocysteine #', 'UNII-9J12WX5B6A', 'CCRIS 5537', 'N-acetyl-l-met', 'NSC-118514', 'EINECS 200-617-7', 'l-N-Acetylmethionine', 'FOLLICUSAN', 'l-n-acetyl-Methionine', 'NSC 118514', 'BRN 1725552', 'Maybridge1_002609', '(S)-2-Acetylamino-4-methylsulfanyl-butyric acid', 'N-acetyl-S-methylhomocysteine', 'DivK1c_001361', 'SCHEMBL109681', 'N-ACETYLMETHIONINE [MI]', 'ACETYL METHIONINE [INCI]', 'CHEBI:21557', 'HMS548O13', 'ACETYLMETHIONINE [WHO-DD]', 'DTXSID00883214', 'METHIONINE, N-ACETYL-, L', 'N-ACETYL-L-METHIONINE [FCC]', 'CCG-44238', 's6205', 'AKOS000302150', 'CS-W013215', 'DB01646', 'HY-W012499', 'CDS1_000321', 'AS-12697', 'N-Acetyl-L-methionine, >=98.5% (T)', 'AM20100588', 'NS00068517', 'C02712', 'EN300-119385', 'J-300194', 'Q-201442', 'SR-01000634087-1', 'N-ACETYL-L-2-AMINO-4-(METHYLTHIO)BUTYRIC ACID', 'Q27092828', 'Z756444180', 'E3863D59-A4FA-4911-8B98-90D79E986E03', 'N-Acetyl-L-methionine', 'N-Acetyl-L-methionine', '65-82-7']	191.061614	0.3288	negative	mcebio	pluskal_mce_1D2_N8_id
KSEBMYQBYZTDHS-HWKANZROSA-N	KSEBMYQBYZTDHS	COc1c(O)ccc(C=CC(=O)O)c1	COc1c(O)ccc(/C=C/C(=O)O)c1	ferulic acid	"['ferulic acid', 'trans-Ferulic Acid', '1135-24-6', '537-98-4', '4-Hydroxy-3-methoxycinnamic acid', 'trans-4-Hydroxy-3-methoxycinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', '(E)-Ferulic acid', 'Coniferic acid', 'ferulate', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-', 'Ferulic acid, trans-', '3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-', '3-methoxy-4-hydroxycinnamic acid', 'Fumalic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-', '(E)-4-Hydroxy-3-methoxycinnamic acid', 'UNII-AVM951ZWST', ""(E)-4'-Hydroxy-3'-methoxycinnamic acid"", '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-', 'AVM951ZWST', '4-Hydroxy-3-methoxy cinnamic acid', 'EINECS 208-679-7', 'Cinnamic acid, 4-hydroxy-3-methoxy-, trans-', 'MFCD00004400', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-', '(E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', 'CCRIS 3256', 'CCRIS 7127', 'CIS-FERULICACID', 'CHEBI:17620', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'HSDB 7663', 'NSC 2821', 'NSC-2821', 'EINECS 214-490-0', 'NSC 51986', 'NSC-51986', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', 'NSC 674320', 'Fumalic acid (Ferulic acid)', '4-Hydroxy-3-methoxycinnamate', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid', 'CHEMBL32749', '3-(4-Hydroxy-3-methoxyphenyl)propenoic acid', 'NSC2821', '3-Methoxy-4-hydroxy-trans-cinnamate', 'NSC-674320', '97274-61-8', '3-methoxy-4-hydroxy-trans-cinnamic acid', '(E)-Ferulate', 'trans-Ferulic Acid (purified by sublimation)', 'Trans-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', '4-HYDROXY-3-METHOXY-D3-CINNAMIC ACID', 'FERULIC ACID (USP-RS)', 'FERULIC ACID [USP-RS]', 'CINNAMIC ACID,4-HYDROXY,3-METHOXY   FERULIC ACID', 'caffeic acid 3-methyl ether', 'ferulic acid, (E)-isomer', 'SMR000112202', '3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'DTXSID5040673', 'ferulasaure', 'Ferulicacid', 'trans-Ferulate', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', 'CCRIS 7575', 'trans-FerulicAcid', 'Ferulic acid, E-', '(E)-Coniferic acid', 'trans-4-Hydroxy-3-methoxycinnamicacid', 'Ferulic acid (M5)', 'Ferulic Acid ,(S)', 'FERULIC-ACID', 'Spectrum5_000554', 'bmse000459', 'bmse000587', 'bmse010211', 'FERULIC ACID [MI]', 'trans-Ferulic acid, 99%', 'FERULIC ACID [HSDB]', 'FERULIC ACID [INCI]', 'SCHEMBL15673', 'BSPBio_003168', 'MLS001066385', 'MLS001332483', 'MLS001332484', 'MLS002207079', 'MLS006011435', 'SPECTRUM1501017', 'trans-Ferulic acid, >=99%', 'FERULIC ACID [WHO-DD]', 'DTXCID3020673', 'DTXSID70892035', 'HMS1921D05', 'HMS2269P04', '(E)-4-Hydroxy-3-methoxycinnamate', 'trans-4-Hydroxy-3-methoxycinnamate', 'BCP21231', 'BCP21789', 'HY-N0060', 'NSC51986', 'STR00961', '(E)-4-hydroxy-3-methoxy-Cinnamate', 'TRANS-FERULIC ACID [WHO-DD]', '(E)4-hydroxy-3-methoxycinnamic acid', 'AC7905', 'BDBM50214744', 'CCG-38860', 's2300', 'AKOS000263735', 'AC-7965', 'BCP9000163', 'DB07767', 'PS-3435', 'SDCCGMLS-0066667.P001', 'trans-3-methoxy-4-hydroxycinnamic acid', '(E)-4-hydroxy-3-methoxy-Cinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)propenoate', '4-Hydroxy-3-methoxycinnamic acid, trans', 'NCGC00094889-01', 'NCGC00094889-02', 'NCGC00094889-03', 'NCGC00094889-04', '1ST40035', 'AC-10321', 'BS-17543', 'SMR004703246', 'AM20060784', 'CS-0007108', 'F1257', 'H0267', 'NS00068201', 'SW219616-1', 'EN300-16798', 'C01494', 'F-2000', 'A829775', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH)', 'Q417362', 'SR-01000765539', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoicacid', 'J-002980', 'SR-01000765539-3', 'Z56782558', '(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoic acid', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH) [DSC]', '055E203F-B305-4B7F-8CE7-F9C0C03AB609', '3986A1BE-A670-4B06-833B-E17253079FD8', 'Ferulic acid, European Pharmacopoeia (EP) Reference Standard', 'trans-Ferulic acid, certified reference material, TraceCERT(R)', 'Diethyl2-(acetamido)-2-(2-(bromomethyl)-5-nitrobenzyl)malonate', 'Ferulic acid, United States Pharmacopeia (USP) Reference Standard', 'trans-Ferulic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'Ferulic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13', 'ferulic acid (trans-4-hydroxy-3-methoxycinnamic acid)', 'Ferulic Acid, Synthetic', 'ALBB-013505', 'BBL010345', 'STK801551', '831-85-6', 'ferulic acid', '(E)-Ferulic acid', '537-98-4']"	194.057909	0.5190699999999999	missing	mcebio	pluskal_mce_1D2_N8_id
IWCWQNVIUXZOMJ-MISYRCLQSA-N	IWCWQNVIUXZOMJ	CC(C)c1c(S(=O)(=O)O)cc2c(c1)CCC1C(C)(C(=O)O)CCCC21C	CC(C)c1c(S(=O)(=O)O)cc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C	Ecabet	['Ecabet', '33159-27-2', 'Ecabet [INN]', 'Ecabet (INN)', '(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid', '13-Isopropyl-12-sulfopodocarpa-8,11,13-trien-15-oic acid', 'DTXSID7046881', '2K02669KWP', 'NCGC00181160-01', 'Ecabetum', 'Ecabetum [INN-Latin]', '(1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid', 'UNII-2K02669KWP', 'ECABET [WHO-DD]', 'ECABET [MI]', 'SCHEMBL373030', 'CHEMBL2104585', 'DTXCID5026881', 'CHEBI:135593', 'BCP12970', 'HY-B0691', 'Tox21_112763', 'AKOS015917316', 'DB05265', 'AS-55875', 'CAS-33159-27-2', 'CS-0009589', 'NS00069179', 'D07885', 'D81888', '(4Beta)-12-Sulfoabieta-8,11,13-trien-18-oic acid', 'Q20817236', '(1R,4AS,10AR)-1,4A-DIMETHYL-7-(PROPAN-2-YL)-6-SULFO-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID', '86408-72-2', 'Ecabet (sodium)', 'DTXSID4057847', 'CHEMBL3186947', 'DTXCID5031636', 'HY-B0691A', 'Tox21_113921', 'NCGC00262925-01', 'CAS-86408-72-2', 'CS-0020410', 'TA-2711', 'Ecabet', 'Ecabet (sodium)', '86408-72-2']	380.165745	3.8794600000000026	negative	mcebio	pluskal_mce_1D2_N8_id
NKDFYOWSKOHCCO-YPVLXUMRSA-N	NKDFYOWSKOHCCO	CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	20-HYDROXYECDYSONE	['20-HYDROXYECDYSONE', 'Ecdysterone', '5289-74-7', 'Crustecdysone', 'beta-Ecdysone', 'Isoinokosterone', 'Viticosterone', 'Commisterone', 'Crustecdyson', 'Ecdysteron', 'THE-7', 'Ekdisten', '20-OH ecdysone', 'beta-ECDYSTERONE', 'Ecdysten', 'Hydroxyecdysone', '(2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one', 'BIO101', 'b-Ecdysone', '779A7KPL0Y', 'CHEMBL224128', 'CHEBI:16587', 'BIO-101', '20-HYDROXY-.ALPHA.-ECDYSONE', 'MFCD00036740', 'NSC-629484', '20E', '20-E', 'Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-', '(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one', 'beta-Ecdisone', '(2b,3b,5b,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one', '2beta,3beta,14alpha,20,22R,25-hexahydroxy-5beta-cholest-7-en-6-one', '2beta,3beta,14alpha,20R,22R,25-hexahydroxy-5beta-cholest-7-en-6-one', '(+)-Ecdysterone', 'SMR000539832', '(+)-20-Hydroxyecdysone', 'UNII-779A7KPL0Y', 'Edysterone', 'Ecdystene', 'Sarconeos', '.beta-Ecdysterone', '20-Hydroxyecdyson', '?- Ecdysone', 'NSC 629484', 'BRN 1917578', '20-Hydroxy-a-ecdysone', 'AI3-44727', '2beta,3beta,14alpha,20beta,22,25-Hexahydroxy-7-cholesten-6-one', 'Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2b,3b,5b,22R)-', 'Bio 101', 'SCHEMBL22086', 'MLS001164644', 'MLS002207226', 'BIO 101 [WHO-DD]', 'DTXSID5040388', 'GTPL11987', '20-HYDROXYECDYSONE [MI]', 'NKDFYOWSKOHCCO-YPVLXUMRSA-N', 'HMS2230L09', 'HY-N6979', '2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6-one', '20-HYDROXYECDYSONE [WHO-DD]', 'BDBM50326777', 'HB3718', 'LMST01010209', 's2417', 'AKOS004120029', 'CCG-269554', 'Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R)-', 'AC-19603', 'AC-34796', 'CS-0007134', 'NS00097285', '20-Hydroxyecdysone, >=93% (HPLC), powder', 'A829299', 'Q423338', 'Q-201054', '(2Beta,3beta,5beta)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one', '2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6- one', '(22R)-2beta,3beta,14alpha,20,22,25-hexahydroxy-5beta-cholest-7-en-6-one', '(2alpha,3alpha,5alpha,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one', '5-beta-Cholest-7-en-6-one, 2-beta,3-beta,14,20,22,25-hexahydroxy-, (22R)-', 'Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2-beta,3-beta,5-beta,22R)-', '(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one', '(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one', '2,3,14-Trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-1,5-dimethyl-hexyl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-6-one', 'B-ecdysone,Commisterone', '20-HYDROXYECDYSONE', 'Crustecdysone', '5289-74-7']	480.308704	1.854	both	mcebio	pluskal_mce_1D2_N8_id
AELCINSCMGFISI-DTWKUNHWSA-N	AELCINSCMGFISI	NC1CC1c1ccccc1	N[C@@H]1C[C@H]1c1ccccc1	tranylcypromine	"['tranylcypromine', '155-09-9', '(1R,2S)-2-phenylcyclopropan-1-amine', '3721-26-4', '(1R,2S)-2-phenylcyclopropanamine', 'Parnate', '95-62-5', 'Transamine', 'Tranilcipromina', 'Parnitene', 'Tranylcyprominum', 'trans-2-Phenylcyclopropylamine', 'Cyclopropanamine, 2-phenyl-, (1R,2S)-rel-', 'd-Tranylcypromine', '(1R,2S)-2-phenyl-cyclopropylamine', '(1r,2s)-rel-2-phenylcyclopropanamine', 'SKF Trans-385', 'SKF 385', 'trans-DL-2-Phenylcyclopropylamine', '(1R,2S)-tranylcypromine', '(+)-(R)-Tranylcypromine', 'NSC 80664', 'Jatrosom', 'UNII-3E3V44J4Z9', 'CCRIS 3344', 'l-Tranylcypromine', 'HSDB 3404', '3E3V44J4Z9', 'EINECS 205-841-9', 'trans-2-phenylcyclopropanamine', 'BRN 3195803', 'CHEMBL1179', 'trans-2-phenyl-cyclopropylamine', 'Tranylcyprominum [INN-Latin]', 'Tranilcipromina [INN-Spanish]', 'DTXSID2023694', '3-12-00-02797 (Beilstein Handbook Reference)', 'trans-2-Phenylcyclopropylamine hydrochloride', 'Racemic Tranylcypromine', 'Cyclopropanamine, 2-phenyl-, (1S,2R)-', 'rac-(1R,2S)-2-phenylcyclopropan-1-amine', 'trans-(-)-2-Phenylcyclopropanamine', 'Cyclopropanamine, 2-phenyl-, trans-(.+/-.)-', 'Cyclopropylamine, 2-phenyl-, trans-(.+/-.)-', 'Tranylcyprominum (INN-Latin)', 'Tranilcipromina (INN-Spanish)', 'NSC-80664', '2-Phenyl-1-aminocyclopropane, trans-', 'Parnate (Salt/Mix)', '(rel)-Tranylcypromine', 'SKF-trans-385', '2-Phenyl-cyclopropylamine', 'Cyclopropylamine, 2-phenyl-, (1S-trans)-', '(.+/-.)-Tranylcypromine', 'TRANYLCYPROMINE [INN]', 'Tranylcypromine [INN:BAN]', 'trans-2-phenylcyclopropan-1-amine', 'Tranylcypromin', 'trans 2 Phenylcyclopropylamine', 'trans amine', 'trans-amine', 'NSC80664', 'Cyclopropanamine, 2-phenyl-, trans-(+-)-', 'MFCD00865363', '(+/-)-trans-2-phenylcyclopropylamine', '(.+/-.)-trans-2-Phenylcyclopropamine', 'rel-Tranylcypromine', '(.+/-.)-trans-2-Phenylcyclopropylamine', '(1R*,2S*)-2-phenylcyclopropan-1-amine', 'GJZ', 'BRN 2802413', 'MFCD00001302', '(1R,2S)-rel-2-phenylcyclopropan-1-amine', 'Cyclopropylamine, 2-phenyl-, trans-(-)-', 'Cyclopropanamine, 2-phenyl-, (1R-trans)-', 'Cyclopropylamine, 2-phenyl-, trans-(+-)-', 'Prestwick0_000173', 'Prestwick1_000173', 'Prestwick2_000173', 'Lopac-P-8511', 'CBChromo1_000132', 'TRANYLCYPROMINE [MI]', 'SCHEMBL34339', 'TRANYLCYPROMINE [HSDB]', 'SPBio_001986', 'TRANYLCYPROMINE [VANDF]', 'CHEBI:9652', 'trans-2-phenyl cyclopropylamine', '(1R,2S)-trans-tranylcypromine', 'TRANYLCYPROMINE [WHO-DD]', '(Trans)-2-phenylcyclopropanamine', '[trans-2-phenylcyclopropyl]amine', 'CHEBI:94631', 'cid_2723716', 'N06AF04', 'CHEBI:131510', '(1r,2s)-2-phenylcyclopropylamine', 'DTXCID501473942', 'DTXSID201015773', '[(trans)-2-phenylcyclopropyl]amine', 'AMY35672', ""SKF 385'"", '(+-)-trans-2-phenylcyclopropylamine', 'BDBM50240772', 'NSC789036', 'PDSP2_001079', 'PDSP2_001080', '(1R-trans)-2-phenyl-cyclopropanamine', 'AKOS006282586', '(1R,2S)-2-phenyl-1-cyclopropanamine', 'NSC-789036', '(1R,2S)-(-)-2-phenylcyclopropylamine', 'NCGC00015848-01', 'NCGC00015848-07', 'NCGC00015848-09', '(tranylcypromine)2-Phenyl-cyclopropylamine', 'AC-15970', 'BS-50045', 'CS-0099373', 'trans-(1R,2S)-2-Phenylcyclopropan-1-amine', 'EN300-197006', 'EN300-253001', 'A857918', 'A902847', 'BRD-K47029922-003-03-4', '(1R,2S)(c)\\rel-2(c)\\phenylcyclopropan(c)\\1(c)\\amine', 'Cyclopropanamine, 2-phenyl-, trans-', 'Tranylcipromine', 'S-Tranylcypromine', '(1R)-1-Amino-2-phenylcyclopropane', '13492-01-8', 'Tranylcypromine (hemisulfate)', 'Tranylcypromine sulfate', 'Tranylcypromine hemisulfate', 'Tranylcypromine sulphate', '(1R,2S)-2-phenylcyclopropan-1-amine;sulfuric acid', 'Tylciprine', 'Phenylcyclopromine sulfate', 'dl-Tranylcypromine sulfate', '7ZAT6ES870', 'UNII-7ZAT6ES870', 'EINECS 236-807-1', '1-Amino-2-phenylcyclopropane sulfate', 'trans,DL-2-Phenylcyclopropylamine sulfate', 'trans-2-phenylcyclopropylamine HEMISULFATE', '(+-)-trans-2-Phenylcyclopropylamine sulfate (2:1)', 'dl-Tranylcypromine hemisulfate;trans-2-Phenylcyclopropylamine hemisulfate salt', 'Cyclopropanamine, 2-phenyl-, (1R,2S)-rel-, sulfate (2:1)', 'Cyclopropanamine, 2-phenyl-, trans-(+-)-, sulfate (2:1)', 'Tranylcypromine sulfate [USAN:USP]', 's9464', 'NSC 757342', 'Tranylcypromine sulfate; Tranylcypromine', 'AS-16857', 'trans-2-Phenylcyclopropanamine hemisulfate', '(1R,2S)-2-phenylcyclopropanamine hemisulfate', 'D81815', 'A806856', 'trans-2-phenyl-cyclo-propyl-amine hemisulfate salt', 'rel-(1R,2S)-2-phenylcyclopropan-1-amine hemisulfate', 'Cyclopropylamine, 2-phenyl-, sulfate, trans-(+-)-, (2:1)', 'dl-Tranylcypromine hemisulfate; trans-2-Phenylcyclopropylamine hemisulfate salt', 'tranylcypromine', 'Tranylcypromine (hemisulfate)', '13492-01-8']"	133.089149	1.4464899999999998	missing	mcebio	pluskal_mce_1D2_N8_id
KPWSJANDNDDRMB-UHFFFAOYSA-N	KPWSJANDNDDRMB	CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1	CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1	Cariprazine	"['Cariprazine', '839712-12-8', 'RGH-188', 'RGH 188', 'MP-214', '3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea', 'Cariprazine (RGH-188)', 'F6RJL8B278', 'CHEMBL3085826', 'GED-129', 'Fri-7000188', 'Cariprazine(RGH188)', '3,3-dimethyl-1-[(1r,4r)-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl]urea', '3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea', 'Cariprazine [INN]', 'Cariprazine [USAN:INN]', 'UNII-F6RJL8B278', 'Reagila', 'cis-Cariprazine', 'trans-Cariprazine', 'MP 214', 'CARIPRAZINE [MI]', 'RGH-188; Cariprazine', 'Cariprazine (USAN/INN)', 'CARIPRAZINE [USAN]', 'CARIPRAZINE [WHO-DD]', '1480744-38-4', 'SCHEMBL184342', 'SCHEMBL184343', 'GTPL7671', 'SCHEMBL7861573', 'CHEMBL2028019', 'SCHEMBL22946354', 'SCHEMBL26301652', 'CHEBI:90933', 'HSDB 8310', 'DTXSID80232867', 'KPWSJANDNDDRMB-QAQDUYKDSA-N', 'BDBM263449', 'GLXC-90442', 'BCP14691', 'RGH-188;MP-214', 'BDBM50382290', 'BDBM50443094', 'BDBM50443101', 'MFCD19443701', 'AKOS027250814', 'CS-1569', 'DB06016', 'EX-A1644-1', 'SB16839', '3-(trans-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)-1,1-dimethylurea', ""N'-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethylurea"", ""Urea, N'-[trans-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N -diMethyl-"", 'NCGC00379014-01', 'NCGC00379014-02', 'NCGC00379014-03', 'AC-35342', 'AS-74411', 'HY-14763', 'US9550741, RGH-188', 'NS00073308', 'C76682', 'D09997', 'EN300-7406880', 'A857938', 'Q2938837', 'RGH-188; RGH188; RGH 188; MP-214; MP 214; MP214', '3-((1r,4r)-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)-1,1-dimethylurea', '3-(cis-4-(2-(4-(2,3-Dichlorophenyl)piperazin-1-yl)ethyl)-cyclohexyl)-1,1-dimethylurea', '3-(trans-4-(2-(4-(2,3-Dichlorophenyl)piperazin-1-yl)ethyl)-cyclohexyl)-1,1-dimethylurea', ""N'-(trans-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl)-N,N-dimethylurea"", ""trans-N-[4-[2-[4-(2,3-di-chlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylurea"", '7RU', 'Trans-1-{4-[2-[4-(2,3-dichlorophenyl)-piperazin-1-yl]-ethyl]-cyclohexyl}-3,3-dimethyl-urea', ""trans-N-{4-[2-[4-(2,3-dichlorophenyl)piperazine-1-yl]ethyl]cyclohexyl}-N',N'-dimethylurea hydrochloride"", ""Urea, N'-(trans-4-(2-(4-(2,3-dichlorophenyl)-1-piperazinyl)ethyl)cyclohexyl)-N,N-dimethyl-"", ""Urea, N'-[trans-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethyl-; N'-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethylurea; Cariprazine; RGH 188; [trans-4-[[2-[4-(2,3-Dichlorophenyl)piperazin-1-yl]ethyl]carbamoyl]cyclohexan-1-yl]-N,N-dimethylamine"", 'FT-0664381', '1083076-69-0', 'Cariprazine (hydrochloride)', 'CARIPRAZINE HYDROCHLORIDE', 'Cariprazine HCl', 'Vraylar', 'RGH188 hydrochloride', 'RGH-188 HCL', 'Cariprazine hydrochloride [USAN]', 'UNII-KQD7C255YG', 'KQD7C255YG', 'MFCD26142670', '3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea;hydrochloride', ""N'-(Trans-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)-N,N-dimthylurea monohydrochloride"", ""Urea, N'-(trans-4-(2-(4-(2,3-dichlorophenyl)-1-piperazinyl)ethyl)cyclohexyl)-N,N- dimethyl-, hydrochloride (1:1)"", 'cariprazine.HCl', 'Vraylar (TN)', 'Cariprazine hydrochloride (JAN/USAN)', 'cariprazine monohydrochloride', 'SCHEMBL183803', 'SCHEMBL183804', 'CHEMBL2024517', 'CHEBI:90932', 'DTXSID101026486', 'BCP24194', 'EX-A1644', 'HY-14763A', 's5849', 'CARIPRAZINE HYDROCHLORIDE [MI]', 'CARIPRAZINE HYDROCHLORIDE [JAN]', 'CS-1570', 'SB16840', '3-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-1,1-dimethylurea Hydrochloride', 'AC-33130', 'CARIPRAZINE HYDROCHLORIDE [WHO-DD]', 'MS-28534', 'SY039271', 'FT-0701196', 'A15036', 'CARIPRAZINE HYDROCHLORIDE [ORANGE BOOK]', 'D09876', 'A857936', 'Q27162922', '3-((1R,4r)-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)-1,1-dimethylurea hydrochloride', ""N'-(trans-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)-N,N-dimethylurea monohydrochloride"", ""N'-(trans-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl)-N,N-dimethylurea hydrochloride"", ""N'-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethylurea hydrochloride"", 'Cariprazine', 'Cariprazine (hydrochloride)', '1083076-69-0']"	426.195317	3.9548900000000033	positive	mcebio	pluskal_mce_1D2_N8_id
GNRIZKKCNOBBMO-UHFFFAOYSA-N	GNRIZKKCNOBBMO	COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O	COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O	alpha-Mangostin	['alpha-Mangostin', 'Mangostin', '6147-11-1', '1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one', 'Mangostine', 'NSC-30552', 'Alpha-Mangostin, 95%', 'U6RIV93RU1', '7-o-methyl-4-desprenylcostatin', 'CHEBI:67547', 'NSC27593', 'NSC30552', 'NSC 27593', 'NSC 30552', 'NSC-27593', '1,3,6-Trihydroxy-7-methoxy-2,8-bis(3,3-dimethylallyl)xanthone', 'UNII-U6RIV93RU1', 'NSC 139154', 'NSC-139154', '1,3,6-trihydroxy-7-methoxy-2,8-diprenylxanthone', '1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one', '1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one', 'CHEMBL323197', 'HSDB 8103', 'DTXSID00210420', 'TNP00140', '9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-', 'MFCD00135200', '1,3,6-Trihydroxy-7-methoxy-2,8-di(3-methyl-2-butenyl)xanthone', '1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9H-xanthen-9-one', '9H-Xanthen-9-one,1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-', 'Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-', 'alpha-mangosten', '3,6,8-trihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)xanthen-9-one', '1,3,6-TRIHYDROXY-7-METHOXY-2,8-BIS-(3-METHYL-2-BUTEN-1-YL)-9H-XANTHEN-9-ONE', '7-O-methyl-gamma-mangostin', 'delta-mangostin', 'a-Mangostin', 'alpha-mangostin?', '9H-Xanthen-9-one,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-', 'Xanthen-9-one,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-', '.Alpha.-mangosten', '.Alpha.-mangostin', 'Spectrum_001726', 'SpecPlus_000574', 'MANGOSTIN [MI]', 'MANGOSTIN [INCI]', 'Spectrum2_001620', 'Spectrum3_001297', 'Spectrum4_001911', 'Spectrum5_000622', 'BSPBio_002933', 'KBioGR_002529', 'KBioSS_002206', 'BIDD:ER0576', 'DivK1c_006670', 'SCHEMBL354735', 'SPECTRUM1504015', 'SPECTRUM1505128', '7-o-methyl-.gamma.-mangostin', 'SPBio_001659', 'KBio1_001614', 'KBio2_002206', 'KBio2_004774', 'KBio2_007342', 'KBio3_002153', 'DTXCID00132911', 'BCP13253', 'HY-N0328', 'alpha-Mangostin, >=98% (HPLC)', '1,7-bis(3-methylbut-2-enyl)-3,6,8-trihydroxy-2-methoxyxanthen-9-one', 'BDBM50214969', 'CCG-36465', 'NSC139154', 's3804', 'AKOS015912806', 'AC-6089', 'CS-6435', 'DS-3359', 'SDCCGMLS-0066796.P001', 'NCGC00017251-01', 'NCGC00017251-02', 'NCGC00017251-03', 'NCGC00017251-04', 'NCGC00017251-05', 'NCGC00095730-01', 'NCGC00095730-02', 'NCGC00095730-03', 'NCGC00178385-01', '1ST181798', 'DB-053898', 'M2793', 'A833244', 'Q909638', 'SR-05000002649', 'Q-100010', 'SR-05000002649-1', 'BRD-K11991978-001-02-6', 'BRD-K11991978-001-03-4', '1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-xanthenone', '1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2-enyl)-xanthen-9-one', '2-methoxy-1,7-bis(3-methylbut-2-enyl)-3,6,8-tris(oxidanyl)xanthen-9-one', '(c) paragraph sign-mangostin pound>>alpha-Mangostin; NSC 139154; NSC 27593; NSC 30552', '9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-', 'alpha-Mangostin1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one; Mangostine', 'ACT09245', '1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one', 'FT-0635997', 'α-Mangostin', 'alpha-Mangostin', 'alpha-Mangostin', '6147-11-1']	410.172939	3.172990000000003	both	mcebio	pluskal_mce_1D2_N8_id
WQZGKKKJIJFFOK-DVKNGEFBSA-N	WQZGKKKJIJFFOK	OCC1OC(O)C(O)C(O)C1O	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-D-glucose	['alpha-D-glucose', 'alpha-D-Glucopyranose', '492-62-6', 'alpha-Dextrose', 'alpha-glucose', 'Glucopyranose, alpha-D-', '(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol', 'alpha-D-Glc', '(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', 'CHEBI:17925', 'glucoses', 'Grape sugar', 'Corn sugar', '5J5I9EB41E', 'CHEMBL423707', 'D-gluose', 'a-D-Glucopyranose', '.alpha.-D-Glucopyranose', 'alpha-D-glucose, Phase I', 'alpha-D-glucose, Phase II', '(1,4-alpha-D-Glucosyl)n', 'UNII-5J5I9EB41E', '27707-45-5', 'alpha-D-glucopyranose, Phase I', 'D-gluco-hexose', 'alpha-D-glucopyranose, Phase II', 'a-D-Glucose', 'EINECS 207-757-8', '.alpha.-D-Glucose', 'MFCD00063774', '(+)-Glucose', '26655-34-5', 'D-Glucose-5-C-tD-glucose [MeSH: Glucose]', 'DTXSID30197710', 'a-Dextrose', 'a-Glucose', 'DextroseAnhydrate', 'alpha-delta-Glucose', 'alpha-d(+)-glucose', 'I+/--D-Glucose', '1,3-alpha-D-Glucan', '1,4-alpha-D-Glucan', '1,6-alpha-D-Glucan', '|A-D-Glucose anhydrous', 'alpha-delta-Glucopyranose', 'D(+)Glucose, Anhydrous', 'Dextrin from corn, p.a.', 'bmse000015', 'bmse000791', 'bmse000797', 'bmse000855', 'Epitope ID:144998', 'MolMap_000023', 'Alpha-D-Glucose, Anhydrous', 'SCHEMBL6222', '(1->3)-alpha-D-glucan', '(1->4)-alpha-D-glucan', '(1->6)-alpha-D-glucan', '(1,6-alpha-D-Glucosyl)n', 'MLS006011570', 'Glucose, p.a., ACS reagent', '(1->3)-alpha-D-glucopyranan', '(1->4)-alpha-D-glucopyranan', '(1,4-alpha-D-Glucosyl)n+1', '(1,4-alpha-D-Glucosyl)n-1', '[alpha-D-Glucosyl-(1,3)]n', 'alpha-D(+)-Glucose, anhydrous', 'CHEBI:15444', 'CHEBI:18269', 'CHEBI:18398', 'CHEBI:28100', 'CHEBI:28102', 'D-(+)-Glucose, AR, anhydrous', '[alpha-D-Glucosyl-(1,3)]n+1', 'alpha-D-Glucose, anhydrous, 96%', 'CMC_6867', 'Dextrin from corn, Type I, powder', 'D-(+) Glucose, analytical standard', 'D-(+)-Glucose, analytical standard', 'GLUCOSE, ANHYDROUS [WHO-IP]', '(2S,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol', 'alpha-D-glucose; D-glucose; glucose', 'BDBM50351158', 's6028', 'AKOS015950677', 'D-(+)-Glucose, >=99% (GC)', 'NCGC00160621-01', 'NCGC00160621-03', 'NCGC00160621-05', 'NCGC00160621-08', 'AC-15067', 'BS-17112', 'SMR004703328', 'D-(+)-Glucose, >=99.5% (GC)', 'GLUCOSUM, ANHYDROUS [WHO-IP LATIN]', 'HY-128417', 'CS-0099249', 'NS00074067', 'D-(+)-Glucose, LR, anhydrous, >=99.5%', 'D-(+)-Glucose, tested according to Ph.Eur.', 'EN300-59169', 'alpha-D-Glucose, SAJ first grade, >=98.0%', 'C00267', 'D-(+)-Glucose, BioXtra, >=99.5% (GC)', 'D70945', '4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose', 'alpha-D-Glucose, SAJ special grade, >=98.0%', 'D-Glucose (Dextrose), NIST(R) SRM(R) 917C', 'A871826', 'W-204032', 'D-(+)-Glucose, plant cell culture tested, BioReagent', 'D-(+)-Glucose, Vetec(TM) reagent grade, >=99.5%', 'Dextrin from corn, commercial grade, Type II, powder', 'Q23905965', 'Dextrose, meets EP, BP, JP, USP testing specifications', 'Glucose, European Pharmacopoeia (EP) Reference Standard', 'Z905052654', '074AD9E3-1FC7-485C-8A50-2B653D501E5B', 'D-(+)-Glucose, suitable for mouse embryo, >=99.5% (GC)', 'D-(+)-Glucose, 99.9 atom % 16O, 99.9 atom % 12C', 'Dextrose, United States Pharmacopeia (USP) Reference Standard', 'D-(+)-Glucose, anhydrous, free-flowing, Redi-Dri(TM), >=99.5%', 'Dextrose, meets EP, BP, JP, USP testing specifications, anhydrous', 'D-(+)-Glucose, BioUltra, anhydrous, >=99.5% (sum of enantiomers, HPLC)', 'D-(+)-Glucose, Hybri-Max(TM), powder, BioReagent, suitable for hybridoma', 'D-(+)-Glucose, meets analytical specification of Ph. Eur., BP, anhydrous', 'Dextrose, Pharmaceutical Secondary Standard; Certified Reference Material', 'D-(+)-Glucose, powder, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=99.5%', 'GLUCOSE, ALPHA-D-', '(2RS,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol', 'D-(+)-Glucose, anhydrous', 'D-Glucose 1000 microg/mL in Water', 'D-Glucose 1000 microg/mL in Methanol', 'WURCS=2.0/1,1,0/[a2122h-1a_1-5]/1/', 'alpha-D-glucose', 'alpha-D-glucose', '492-62-6']	180.063388	-3.2214000000000005	negative	mcebio	pluskal_mce_1D2_N8_id
CTJZWFCPUDPLME-LLVKDONJSA-N	CTJZWFCPUDPLME	CC1(C)OC1COc1c2oc(=O)ccc2cc2c1occ2	CC1(C)O[C@@H]1COc1c2oc(=O)ccc2cc2c1occ2	Heraclenin	['Heraclenin', '2880-49-1', '9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one', 'G71S84CX12', '7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-', 'Prengenine', '(R)-9-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one', '(+)-Heraclenin', 'NSC92228', 'UNII-G71S84CX12', 'CCRIS 5727', 'NSC-92228', 'NSC 92228', 'CHEMBL500034', 'DTXSID40182990', 'HY-N4053', 'BDBM50361379', 'MFCD01725710', '9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one', 'AKOS032948388', '7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,3-dimethyloxiranyl)methoxy)-, (R)-', 'MS-24083', 'CS-0024542', 'Q27278868', '7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 9-(2,3-EPOXY-3-METHYLBUTOXY)-, (R)-(+)-', '7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE,9-((3,3-DIMETHYLOXIRANYL)METHOXY)-, (R)-', '7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyloxianyl]methoxy]-', 'Heraclenin', 'Heraclenin', '2880-49-1']	286.084124	2.6760400000000004	positive	mcebio	pluskal_mce_1D2_N8_id
ZBKFZIUKXTWQTP-QGZVFWFLSA-N	ZBKFZIUKXTWQTP	COc1c(OC)cc2c(c1)CCN(C)C2Cc1ccc(O)cc1	COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1	Armepavine	['Armepavine', '(-)-Armepavine', '524-20-9', 'Evoeuropine', 'R-Armepavine', '(R)-(-)-Armepavine', 'Alkaloid D, from Evonymus europaea', 'Phenol,4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-', 'CHEBI:2826', 'RE6Z59021R', 'Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-, (R)-', 'Armepavine, (-)-', '4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol', 'UNII-RE6Z59021R', 'NSC-110381', 'NSC 110381', 'ARMEPAVINE [MI]', 'TimTec1_005225', 'CHEMBL1186510', 'EX-A8003E', 'DTXSID901318368', 'HMS1548N11', 'HY-N6857', 'NSC785172', '(-)-6,7-dimethoxy-1-p-hydroxybenzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline', 'AKOS030488805', 'NSC-785172', 'MS-24590', 'CS-0027870', 'C09342', 'Q27105839', 'PHENOL, 4-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)-', '(R)-4-((6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)phenol', 'Armepavine', 'Armepavine', '524-20-9']	313.167794	1.6297399999999995	positive	mcebio	pluskal_mce_1D2_N8_id
FNKQXYHWGSIFBK-UHFFFAOYSA-N	FNKQXYHWGSIFBK	CC(O)C(O)C1CNc2c(N1)c(=O)nc(N)[nH]2	CC(O)C(O)C1CNc2c(N1)c(=O)nc(N)[nH]2	17528-72-2	['17528-72-2', 'Tetrahydrobiopterin', '5,6,7,8-tetrahydrobiopterin', '2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one', 'CHEBI:15372', '2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one', '5,6,7,8-Tetrahydro-2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone', '(1R,2S)-(2-Amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)-1,2-propandiol', 'L-erythro-2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinon', 'BRN 0544742', 'CichoricAcid', 'sapropterin a', '5-26-18-00418 (Beilstein Handbook Reference)', 'CHEMBL337765', 'SCHEMBL1534380', 'SCHEMBL8529156', 'DTXSID80872469', 'HMS3749A03', 'BCP07522', 'ZINC00057518', 'ZINC04475363', '4(1H)-Pteridinone, 5,6,7,8-tetrahydro-2-amino-6-(1,2-dihydroxypropyl)-', 'CS-7811', 'AC-36379', 'MS-23415', 'HY-107383', 'FT-0674967', 'FT-0700530', 'A812071', 'AB-323/40848589', 'Q61014518', '1-(2-amino-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl)propane-1,2-diol', '2-amino-4-hydroxy-6-(1,2-dihydroxypropyl)-5,6,7,8 tetrahydro pteridine', '2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone', '(6S)-2-Amino-6-[(1S,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one', '(Rac)-Sapropterin', '17528-72-2', 'Tetrahydrobiopterin', '17528-72-2']	241.117489	-1.9421399999999995	missing	mcebio	pluskal_mce_1D2_N9_id
WXTMDXOMEHJXQO-UHFFFAOYSA-N	WXTMDXOMEHJXQO	O=C(O)c1c(O)ccc(O)c1	O=C(O)c1c(O)ccc(O)c1	2,5-DIHYDROXYBENZOIC ACID	['2,5-DIHYDROXYBENZOIC ACID', 'gentisic acid', '490-79-9', 'Hydroquinonecarboxylic acid', 'Benzoic acid, 2,5-dihydroxy-', 'Gentisate', '5-Hydroxysalicylic acid', 'Gensigen', 'Gensigon', '2,5-Dioxybenzoic acid', '2,5-Dhba', 'Gentisinic acid', 'Salicylic acid, 5-hydroxy-', 'Carboxyhydroquinone', 'Kyselina gentisinova', 'Gentisic acid [INN]', 'Gentisinate', 'MFCD00002460', 'NSC 27224', 'Kyselina 2,5-dihydroxybenzoova', '3,6-dihydroxybenzoic acid', 'CHEMBL1461', 'VP36V95O3T', 'CHEBI:17189', 'BENZOIC ACID,2,5-DIHYDROXY', 'Gentinatre', 'Gentalpin', 'Gentasol', 'Gentidol', 'Gentisan', 'Gentisod', 'Legential', 'Nagentis', 'Casate', 'Gabail', 'Nagent', 'Casate sodium', 'NSC-27224', 'Gensalate sodium', 'Sodium-Gent', 'WLN: QVR BQ EQ', 'GENTISATE SODIUM', 'Acido gentisico', 'Acide gentisique', 'Acidum gentisicum', 'Kyselina gentisinova [Czech]', 'NSC8512', 'Acide gentisique [INN-French]', 'Acido gentisico [INN-Spanish]', 'Acidum gentisicum [INN-Latin]', 'EINECS 207-718-5', 'Acido 2,5-diidrossibenzoico [Italian]', '2,5-Dihydroxy benzoic acid', 'BRN 2209119', 'gentisicacid', 'Kyselina 2,5-dihydroxybenzoova [Czech]', 'Acido 2,5-diidrossibenzoico', 'UNII-VP36V95O3T', 'AI3-60431', 'Dihydroxybenzoicacid', 'GTQ', '2,5-Dioxybenzoate', 'GENOP', '5-hydroxy-Salicylate', '3,6-Dihydroxybenzoate', 'Spectrum_001241', '2,5dihydroxybenzoic acid', '5-hydroxy-Salicylic acid', 'Spectrum2_000773', 'Spectrum3_001326', 'Spectrum4_001821', 'Spectrum5_000581', '2,5,dihydroxybenzoic acid', 'bmse000326', 'GENTISIC ACID [II]', 'GENTISIC ACID [MI]', 'SCHEMBL3690', '2,5-dihydroxy-benzoic acid', '2,5-Dihydroxybenzoate, VI', 'NCIOpen2_000913', 'Oprea1_039290', 'BSPBio_003051', 'KBioGR_002487', 'KBioSS_001721', '4-10-00-01441 (Beilstein Handbook Reference)', 'MLS002207134', 'DivK1c_000538', 'SPBio_000846', 'GENTISIC ACID [WHO-DD]', 'DTXSID4060078', 'HMS501K20', 'KBio1_000538', 'KBio2_001721', 'KBio2_004289', 'KBio2_006857', 'KBio3_002271', '2,5-Dihydroxybenzoic acid, tech', 'NINDS_000538', '2,5-Dihydroxybenzoic acid, 98%', 'AMY18270', 'NSC27224', 'NSC49098', 'BBL013232', 'BDBM50335808', 'CCG-40154', 'CK2181', 'NSC-49098', 's3799', 'STK426343', 'AKOS003267857', 'CS-W001179', 'HY-W001179', 'PS-6232', 'IDI1_000538', 'NCGC00178325-01', '1ST40048', '2,5-DIHYDROXYBENZOIC ACID [INCI]', 'AC-23625', 'SMR000393742', 'SY014321', 'gentisic acid (2,5-dihydroxybenzoic acid)', 'DB-051598', 'MESALAZINE IMPURITY G [EP IMPURITY]', 'D0569', 'D2933', 'NS00007790', 'EN300-81715', '2,5-Dihydroxybenzoic acid, analytical standard', 'C00628', 'Gentisic acid; Hydroquinonecarboxylic acid; DHB', 'AE-562/40605400', 'Q417831', 'Resorcyllic acid, alphaodium 2,5-dihydroxybenzoate', 'W-106033', '26A2CD0F-7EBD-431F-8BDA-168766205AE1', 'Z275164274', '2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >99.0% (HPLC)', '2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >=99.5% (HPLC), Ultra pure', 'InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11', 'FT-0610382', 'FT-0667079', '2,5-DIHYDROXYBENZOIC ACID', '2,5-Dihydroxybenzoic acid', '490-79-9']	154.026609	-0.18353	negative	mcebio	pluskal_mce_1D2_N9_id
HOKDBMAJZXIPGC-UHFFFAOYSA-N	HOKDBMAJZXIPGC	c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2	c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2	mequitazine	['mequitazine', '29216-28-2', 'Metaplexan', 'Primalan', 'Virginan', 'Mircol', 'Instotal', 'Vigigan', '10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine', 'Mequitazina [Spanish]', 'Kitazemin', 'Mequitazina', 'Mequitazinum [INN-Latin]', 'Mequitazina [INN-Spanish]', 'LM 209', '10-(3-Quinuclidinylmethyl)phenothiazine', '10-(Quinuclidin-3-ylmethyl)-10H-phenothiazine', 'LM-209', '(R)-(+)-Mequitazine', '10H-Phenothiazine, 10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)-', '10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine', 'Phenothiazine, 10-(3-quinuclidinylmethyl)-', 'NSC 303612', 'NSC303612', 'Butix', 'NSC-303612', 'MLS000757058', 'DTXSID8023262', 'CHEBI:31821', 'Y463242LY2', 'NCGC00183046-01', 'Mequitazinum', 'Zesulan', '10H-Phenothiazine, 10-(1-azabicyclo(2.2.2)oct-3-ylmethyl)-', 'DTXCID303262', 'Mequitazine [INN:BAN:DCF:JAN]', 'Kitazemin (TN)', 'SMR000528898', '3-Methylquinuclidinyl-10-phenothiazine', 'CAS-29216-28-2', 'EINECS 249-521-7', 'BRN 1150945', 'releas', 'UNII-Y463242LY2', 'MEQUITAZINE [MI]', 'MEQUITAZINE [INN]', 'MEQUITAZINE [JAN]', 'Mequitazine (JP17/INN)', 'MEQUITAZINE [MART.]', 'SCHEMBL18207', 'MEQUITAZINE [WHO-DD]', 'MLS001201790', 'CHEMBL73451', 'BDBM430669', 'HMS2231I03', 'HMS3369O08', 'HMS3604K05', 'HY-B2168', 'Tox21_113648', 'MFCD00869383', 'MFCD01706743', 's6435', 'STK324459', 'AKOS000424971', 'AKOS022061643', 'Tox21_113648_1', 'AC-2365', 'CS-6222', 'DB01071', 'NCGC00183046-03', 'LS-14776', 'NCI60_002566', 'DB-047545', 'DB-226118', 'DS-016113', 'M2807', 'NS00001972', 'V0162', 'D01324', 'AB00691111-09', 'A819820', 'L000704', '10-(quinuclidin-3-ylmethyl)phenothiazine;Mequitazine', 'J-008412', 'J-017436', 'Q3333256', '10-{1-azabicyclo[2.2.2]octan-3-ylmethyl}-10H-phenothiazine', '(R)-10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine', '10H-phenothiazine,10-[(3s)-1-azabicyclo[2.2.2]oct-3-ylmethyl]-', 'FT-0630547', 'FT-0671023', 'mequitazine', 'Mequitazine', '29216-28-2']	322.15037	3.6538600000000026	positive	mcebio	pluskal_mce_1D2_N9_id
LNELWUPBSLZUIQ-UHFFFAOYSA-N	LNELWUPBSLZUIQ	Cn1c(OCC2CCC(C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O	Cn1c(OCC2CCC(C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O	DSR-141562	['DSR-141562', '2007975-22-4', '3-Methyl-7-(oxan-4-yl)-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one', '3-Methyl-7-(tetrahydro-2H-pyran-4-yl)-2-((trans-4-(trifluoromethyl)cyclohexyl)methoxy)imidazo[5,1-f][1,2,4]triazin-4(3H)-one', 'SCHEMBL18076965', 'SCHEMBL18076968', 'SCHEMBL18077060', 'SCHEMBL19865679', 'LNELWUPBSLZUIQ-BKUXKFSVSA-N', 'LNELWUPBSLZUIQ-MQMHXKEQSA-N', 'LNELWUPBSLZUIQ-XBXGTLAGSA-N', 'LMN75224', 'DSR-141562?', 'MS-27172', 'HY-136569', 'CS-0131661', 'E73443', '3-methyl-7-(oxan-4-yl)-2-{[4-(trifluoromethyl)cyclohexyl]methoxy}imidazo[4,3-f][1,2,4]triazin-4-one', '3-methyl-7-(tetrahydro-2H-pyran-4-yl)-2-(((1r,4r)-4-(trifluoromethyl)cyclohexyl)methoxy)imidazo[5,1-f][1,2,4]triazin-4(3H)-one', 'DSR-141562', 'DSR-141562', '2007975-22-4']	414.187875	3.2380600000000017	positive	mcebio	pluskal_mce_1D2_N9_id
UAXHPUSKEWEOAP-DJKKODMXSA-N	UAXHPUSKEWEOAP	O=C(NN=Cc1cc(O)c(O)cc1O)c1cc2ccccc2cc1O	O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O	Hydroxy-Dynasore	"['Hydroxy-Dynasore', 'Dyngo-4a', '1256493-34-1', '2-Naphthalenecarboxylic acid, 3-hydroxy-, 2-[(2,4,5-trihydroxyphenyl)Methylene]hydrazide', '3-hydroxy-N-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide', 'Hydroxy Dynasore', 'SCHEMBL4570235', 'CHEMBL4071130', 'CHEBI:194550', 'EX-A4203', 'Hydroxy-Dynasore, >=98% (HPLC)', 's7163', 'AKOS025147355', 'CCG-267895', 'AC-35699', 'BS-15080', 'HY-13863', 'CS-0008223', ""3-Hydroxy-N'-(2,4,5-trihydroxybenzylidene)-2-naphthohydrazide"", 'EC-000.2485', '2-Naphthalenecarboxylic acid,3-hydroxy-,2-[(2,4,5-trihydroxyphenyl)Methylene]hydrazide', 'Hydroxy-Dynasore', 'Hydroxy-Dynasore', '1256493-34-1']"	338.090272	0.0386200000000001	positive	mcebio	pluskal_mce_1D2_N9_id
WWYNJERNGUHSAO-XUDSTZEESA-N	WWYNJERNGUHSAO	C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	Levonorgestrel	['Levonorgestrel', 'norgestrel', '797-63-7', 'D-Norgestrel', 'Mirena', '(-)-Norgestrel', 'Levonova', 'Microval', 'Postinor', 'Plan B', 'NORPLANT', 'Jadelle', 'dl-Norgestrel', 'Follistrel', '6533-00-2', '18-Methylnorethisterone', 'Levonorgestrelum', 'D-(-)-Norgestrel', 'Ovrette', 'd(-)-Norgestrel', 'Norgestrelum', 'Levonelle', 'Neogest', 'Levonorgestrelum [INN-Latin]', 'Liletta', 'Methylnorethindrone', 'Fallback Solo', 'Monovar', 'Wy-5104', 'Ld norgestrel', 'Norgestrel-(-)-D', '17-Ethynyl-18-methyl-19-nortestosterone', '17alpha-Ethynyl-18-homo-19-nortestosterone', '18-Methyl-17-alpha-ethynyl-19-nortestosterone', '13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one', '17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one', '17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol', '13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one', 'BAY86-5028', 'Norgestrel, (-)-', 'Norgestrel (-)-form', 'Norplant 2', '13beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one', 'Microlution', 'Ovranette', 'Triagynon', 'Triciclor', 'Microgyn', 'Microlut', '5W7SIA7YZW', 'Nordet', 'Trigoa', 'Wy 3707', 'Wy-3707', '17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one', '3J8Q1747Z2', 'NSC-744007', 'Microgynon CD', 'Microgest ED', 'Norplant II', '(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one', 'Logynon ED', 'Ovral-Lo', 'Levlen ED', 'Microgynon 21', 'Microgynon 28', 'Trinordiol 21', 'Trinordiol 28', 'MLS000069491', 'CHEBI:6443', 'Minivlar 30', 'Monofeme 28', 'Neogynon 21', 'Nordette 21', 'Nordette 28', 'Stediril 30', 'Trifeme 28', 'DTXSID3036496', 'DTXSID3047477', 'OVRAL COMPONENT NORGESTREL', 'Preven', 'Levora-21', 'Levora-28', 'Microgynon 30 ED', 'Tri-Levlen 21', '17-alpha-Ethynyl-13-ethyl-19-nortestosterone', 'Rigevidon 21+7', 'FH 122-A', 'FH-122A', 'NorLevo', 'alpha-Norgestrel', '13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one', 'SH 850', 'Triquilar ED', 'CRYSELLE COMPONENT NORGESTREL', 'NORGESTREL COMPONENT OF OVRAL', 'MFCD00199013', 'LD norgestrel [French]', 'Triphasil 21', 'Triphasil 28', 'NORGESTREL COMPONENT OF CRYSELLE', 'SH 70850', 'NCGC00159349-02', 'Norgestrelum [INN-Latin]', '13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one', 'SMR000059117', 'Levonorgestrel implants', 'E-Gen-C', 'Norgestrel [Progestins]', 'NORGESTREL (MART.)', 'NORGESTREL [MART.]', 'Ovoplex 30-150', 'NORGESTREL (USP-RS)', 'NORGESTREL [USP-RS]', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'DTXCID1016496', 'NORGESTREL (EP MONOGRAPH)', 'NORGESTREL [EP MONOGRAPH]', 'Microluton', 'Levogel', 'Levosert', 'NORGESTREL (USP MONOGRAPH)', 'NORGESTREL [USP MONOGRAPH]', 'Skyla', '13-ethyl-17alpha-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one', 'Next choice', 'DL Norgestrel', 'SH-850', 'NSC-757251', 'Norplant System in Plastic Container', 'Plan B One Step', 'Plan B One-Step', 'Norplant (TN)', 'SH-70850', 'rel-(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'Ovrette (TN)', 'Mirena (TN)', 'CCRIS 6525', 'CCRIS 9033', 'Levonorgestrel (Levonelle)', 'HSDB 3595', 'HSDB 6483', 'LNG-IUS', '17alpha-Ethynyl-13-ethyl-19-nortestosterone', 'EINECS 212-349-8', 'EINECS 229-433-5', 'UNII-5W7SIA7YZW', 'CHEBI:7630', 'BRN 2391114', '13-Ethyl-17alpha-ethynylgon-4-en-17beta-ol-3-one', '18,19-Dinor-4-pregnen-20-yn-3-one', 'Kyleena', 'dl-13-beta-Ethyl-17-alpha-ethynyl-19-nortestosterone', '19-Nortestosterone, 17-ethynyl-18-methyl-', 'Levonorgestrel (JAN/USP/INN)', 'UNII-3J8Q1747Z2', '1lhv', 'Oral levonorgestrel', 'CAS-797-63-7', 'LNG', 'Prestwick_109', '(+-)-Norgestrel', '18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-(+-)-', '(-)-Levonorgestrel', 'Levonorgestrel [USAN:USP:INN:BAN]', 'OPILL', 'Levonorgestrel implant', 'Skyla (TN)', 'Norgestrel [USAN:USP:INN:BAN:JAN]', 'BAY 86-5028', 'NORGESTREL [MI]', 'Opera_ID_552', 'Levonorgestrel(Levonelle)', 'NORGESTREL [INN]', 'NORGESTREL [JAN]', 'dl-13-beta-Ethyl-17-alpha-ethynyl-17-beta-hydroxygon-4-en-3-one', 'Prestwick0_000773', 'Prestwick1_000773', 'Prestwick2_000773', 'Prestwick3_000773', 'NORGESTREL [HSDB]', 'NORGESTREL [USAN]', 'Intrauterine levonorgestrel', '17-beta-Hydroxy-18-methyl-19-nor-17-alpha-pregn-4-en-20-yn-3-one', '17alpha-Ethynyl-18-homo-19-nor-testosterone', 'NORGESTREL [VANDF]', '(+-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one', '(-)-Norgestrel, 98%', '18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-(-)-', 'CHEMBL1389', 'LEVONORGESTREL [INN]', 'LEVONORGESTREL [JAN]', 'NORGESTREL [WHO-DD]', 'BIDD:PXR0194', 'SCHEMBL27597', 'BSPBio_000846', 'LEVONORGESTREL [HSDB]', 'LEVONORGESTREL [USAN]', 'MLS000759484', 'MLS001074069', 'MLS001423967', 'LEVONORGESTREL [VANDF]', 'SPBio_002785', 'LEVONORGESTREL [MART.]', '13-Ethyl-17alpha-ethynyl-17-hydroxygon-4-en-3-one', 'BPBio1_000932', 'GTPL2881', 'Norgestrel (JP17/USP/INN)', 'LEVONORGESTREL [USP-RS]', 'LEVONORGESTREL [WHO-DD]', 'LEVONORGESTREL [WHO-IP]', 'NORGESTREL [ORANGE BOOK]', 'CHEBI:50901', '17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one', 'IMPLANT WITH LEVONORGESTREL', 'DTXCID401079284', 'HMS1570K08', 'HMS2051M08', 'HMS2090O06', 'HMS2097K08', 'HMS2232H06', 'HMS2232K12', 'HMS3649J10', 'HMS3714K08', 'HMS3886K18', 'AMY40476', 'HY-B0257', 'NORGESTREL (-)-FORM [MI]', 'LEVONORGESTREL [ORANGE BOOK]', 'Tox21_111593', 'Tox21_202872', 'Tox21_303623', 'Tox21_303658', 'BDBM50410522', 'LEVONORGESTREL [EP MONOGRAPH]', 'LEVONORGESTREL [USP IMPURITY]', 'LMST02030119', 'NSC744007', 's1727', 's5709', 'ALESSE COMPONENT LEVONORGESTREL', 'AVIANE COMPONENT LEVONORGESTREL', 'D(-)-Norgestrel, analytical standard', 'D-(-)-Norgestrel beta-D-Glucuronide', 'LEVONORGESTREL [USP MONOGRAPH]', 'LEVORA COMPONENT LEVONORGESTREL', 'LYBREL COMPONENT LEVONORGESTREL', 'PORTIA COMPONENT LEVONORGESTREL', 'PREVEN COMPONENT LEVONORGESTREL', 'TWIRLA COMPONENT LEVONORGESTREL', 'VIENVA COMPONENT LEVONORGESTREL', '18,19-Dinor-17-alpha-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-', 'AKOS015894913', 'KURVELO COMPONENT LEVONORGESTREL', 'KYLEENA COMPONENT LEVONORGESTREL', 'LESSINA COMPONENT LEVONORGESTREL', 'LEVLITE COMPONENT LEVONORGESTREL', 'MYZILRA COMPONENT LEVONORGESTREL', 'PLASTIC IUD WITH LEVONORGESTREL', 'Tox21_111593_1', 'TRIVORA COMPONENT LEVONORGESTREL', 'BCP9000852', 'CCG-100853', 'DB00367', 'Levonorgestrel for system suitability 1', 'Levonorgestrel for system suitability 2', 'LEVONORGESTRELUM [WHO-IP LATIN]', 'NC00103', 'NSC 744007', 'NSC 757251', 'NSC 759653', '18,19-Dinor-17-alpha-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (+-)-', 'ALTAVERA COMPONENT LEVONORGESTREL', 'ELIFEMME COMPONENT LEVONORGESTREL', 'ENPRESSE COMPONENT LEVONORGESTREL', 'LEVONEST COMPONENT LEVONORGESTREL', 'MARLISSA COMPONENT LEVONORGESTREL', 'NORDETTE COMPONENT LEVONORGESTREL', 'ORSYTHIA COMPONENT LEVONORGESTREL', 'QUASENSE COMPONENT LEVONORGESTREL', 'SETLAKIN COMPONENT LEVONORGESTREL', '[18,(17.alpha.)-(-)-]', 'AFIRMELLE COMPONENT LEVONORGESTREL', 'INTROVALE COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF ALESSE', 'LEVONORGESTREL COMPONENT OF LYBREL', 'LEVONORGESTREL COMPONENT OF PREVEN', 'LEVONORGESTREL COMPONENT OF TWIRLA', 'NCGC00159349-03', 'NCGC00159349-05', 'NCGC00256735-01', 'NCGC00257283-01', 'NCGC00260418-01', 'QUARTETTE COMPONENT LEVONORGESTREL', 'SEASONALE COMPONENT LEVONORGESTREL', 'TRIPHASIL COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF KYLEENA', 'LEVONORGESTREL COMPONENT OF LEVLITE', 'SEASONIQUE COMPONENT LEVONORGESTREL', 'SMR000653526', 'CAS-6533-00-2', 'CLIMARA PRO COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF ALTAVERA', 'LEVONORGESTREL COMPONENT OF LEVONEST', 'LEVONORGESTREL COMPONENT OF QUASENSE', 'LEVONORGESTREL COMPONENT OF SETLAKIN', 'LEVONORGESTREL COMPONENT OF INTROVALE', 'LEVONORGESTREL COMPONENT OF SEASONALE', 'LOSEASONIQUE COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF SEASONIQUE', 'N0889', 'NORGESTIMATE IMPURITY B [EP IMPURITY]', 'NS00002177', 'NS00067059', 'Levonorgestrel 100 microg/mL in Acetonitrile', 'LEVONORGESTREL COMPONENT OF CLIMARA PRO', 'C08149', 'C08153', 'D00950', 'D00954', 'EN300-122613', 'L-4455', 'LEVONORGESTREL COMPONENT OF LOSEASONIQUE', 'OPCICON ONE-STEP COMPONENT LEVONORGESTREL', 'Q416950', 'SR-01000759218', 'SR-01000946725', '(-)-17alpha-Ethynyl-18-methyl-19-nortestosterone', 'LEVONORGESTREL COMPONENT OF OPCICON ONE-STEP', 'SR-01000759218-5', 'SR-01000946725-1', 'BRD-K35189033-001-03-0', '13-ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one', 'Z1544404028', '13beta-ethyl-17alpha-ethynyl-17-hydroxy-gon-4-en-3-one', '13beta-ethyl-17alpha-ethynyl-17beta-hydroxy-gon-4-en-3-one', 'Levonorgestrel, British Pharmacopoeia (BP) Reference Standard', 'Levonorgestrel, European Pharmacopoeia (EP) Reference Standard', '18,19-Dinor-13beta-ethyl-17beta-hydroxy-4-pregnen-20-yn-3-one', 'Levonorgestrel, United States Pharmacopeia (USP) Reference Standard', '(-)-18,19-Dinor-13beta-ethyl-17beta-hydroxy-4-pregnen-20-yn-3-one', '(17alpha)-dl-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yn-3- one', '[(-)-13-ethyl-17-hydroxy-18,19-dinor-17a-pregn-4-en-20-yn-3-one', 'dl-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20- yn-3-one', '(+/-)-13-ETHYL-17-HYDROXY-18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-3-ONE', '(+/-)-13-ETHYL-17-HYDROXY-18,19-DINOR-17alpha-PREGN-4-EN-20-YN-3-ONE', '(-)-13-ETHYL-17-HYDROXY-18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-3-ONE', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, (17.ALPHA.)-(+/-)-', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, (17.ALPHA.)-(-)-', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, (17alpha)-(+/-)-', 'Levonorgestrel for system suitability 2, European Pharmacopoeia (EP) Reference Standard', 'Levonorgestrel, Pharmaceutical Secondary Standard; Certified Reference Material', '(1R,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy- 1,2,6,7,8,9,10,11,12,13,14,15,16, 17- tetradecahydrocyclopenta[a] phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)', 'D-(-)-Norgestrel (Levonorgestrel)', '(17?)-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-yn-3-one', '[18,19-Dinorpregn-4-en-20-yn-3-one-13-ethyl-17-hydroxy-,(17..)-(-)-]', 'Levonorgestrel', 'Levonorgestrel', '797-63-7']	312.20893	3.882600000000004	positive	mcebio	pluskal_mce_1D2_N9_id
SKIVFJLNDNKQPD-UHFFFAOYSA-N	SKIVFJLNDNKQPD	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	sulfacetamide	"['sulfacetamide', '144-80-9', 'Sulphacetamide', 'Acetosulfamine', 'N-((4-Aminophenyl)sulfonyl)acetamide', 'N-Acetylsulfanilamide', 'N-Sulfanilylacetamide', 'Acetosulfamin', 'Albucid', 'Urosulfon', 'N-Sulphanilylacetamide', 'Sulfacetimide', 'Acetocid', 'Sulfacet', 'Sulfanilacetamide', 'Formosulfacetamide', 'Sulphasil', 'Urosulfone', 'Albamine', 'Alesten', 'Oclucid', 'Sulamyd', 'Sulfacyl', 'Region', 'Sulfanilazetamid', 'N-(4-aminophenyl)sulfonylacetamide', 'p-Aminobenzenesulfonacetamide', 'Sulfacetamidum', 'Sulphacetamidum', 'Steramide', 'Sebizon', 'Bleph-10', 'N-Acetyl-4-aminobenzenesulfonamide', 'Sulf-10', 'Ophthel-S', 'Sulfacetamida', 'p-Aminobenzenesulfonoacetamide', ""N'-Acetylsulfanilamide"", 'Bleph-10 liquifilm', 'N-[(4-Aminophenyl)sulfonyl]acetamide', 'Isopto cetamide', 'Solfacetamide', 'OP-Sulfa 30', 'Sulfacylum', 'Klaron', 'Acetamide, N-sulfanilyl-', 'N1-Acetylsulfanilamide', 'N-((p-Aminophenyl)sulfonyl)acetamide', 'N(sup1)-Acetylsulfanilamide', 'N-Acetylsulfanilamine', 'A-500', 'N-(4-Aminophenylsulfonyl)acetamide', 'Caswell No. 808A', 'N(sup 1)-Acetylsulfanilamide', 'N-(4-Aminobenzenesulfonyl)acetamide', 'Sulfacel-15', 'Sulfanilamide, N(sup 1)-acetyl-', 'Sulfacetamidum [INN-Latin]', 'N(sup 1)-Acetyl-4-aminophenylsulfonamide', 'SULSTER', 'Sulfacetamida [INN-Spanish]', 'N-[(p-Aminophenyl)sulfonyl]acetamide', 'NSC 63871', 'CCRIS 6273', 'N(1)-acetylsulfanilamide', 'Acetamide, N-((4-aminophenyl)sulfonyl)-', 'Acetamide, N-[(4-aminophenyl)sulfonyl]-', 'N-(p-Aminobenzenesulfonyl)acetamide', 'EINECS 205-640-6', 'NSC-63871', 'EPA Pesticide Chemical Code 077904', 'BRN 0981718', 'FML-S', 'DTXSID8026060', 'UNII-4965G3J0F5', 'CHEBI:63845', 'AI3-26837', 'MFCD00066501', 'N(1)-acetyl-4-aminophenylsulfonamide', 'CHEMBL455', '4965G3J0F5', 'Triple sulfa (sulfacetamide)', 'MLS000069710', 'DTXCID406060', 'Sulfacetamide [USP:INN:BAN]', '4-14-00-02662 (Beilstein Handbook Reference)', 'N-acetyl-4-amino-benzenesulfonamide', 'TRYSUL COMPONENT SULFACETAMIDE', 'SULTRIN COMPONENT SULFACETAMIDE', 'VAGILIA COMPONENT SULFACETAMIDE', 'Sulfacyl (VAN)', 'GYNE-SULF COMPONENT SULFACETAMIDE', 'SULFACETAMIDE COMPONENT OF TRYSUL', 'NCGC00018242-04', 'NCGC00018242-07', 'SMR000058173', 'SULFACETAMIDE COMPONENT OF SULTRIN', 'SULFACETAMIDE COMPONENT OF VAGILIA', 'SULFACETAMIDE COMPONENT OF GYNE-SULF', 'NSC63871', 'Solfacetamide [DCIT]', 'Sulfacetamide 100 microg/mL in Acetonitrile', 'Sulfacetamidum (INN-Latin)', 'Sulfanilazetamid [German]', 'Sulfacetamida (INN-Spanish)', 'SULFACETAMIDE (MART.)', 'SULFACETAMIDE [MART.]', 'Sulfacetamide (USP:INN:BAN)', 'SULFACETAMIDE (USP IMPURITY)', 'SULFACETAMIDE [USP IMPURITY]', 'CAS-144-80-9', 'SULFADIMIDINE IMPURITY E (EP IMPURITY)', 'SULFADIMIDINE IMPURITY E [EP IMPURITY]', 'Sulfacetamide (USP/INN)', 'Sulfacetamid', 'Sulfacetamide, 1', 'N-[(4-Aminophenyl)sulfonyl]acetamide; Sulfacetamide; Sulfadimidine Imp. E (Pharmeuropa); Sulfadimidine Impurity E', 'CETAPRED', 'PREDAMIDE', 'Spectrum_000984', 'Opera_ID_1990', 'Prestwick0_000014', 'Prestwick1_000014', 'Prestwick2_000014', 'Prestwick3_000014', 'Spectrum2_001318', 'Spectrum3_001017', 'Spectrum4_001146', 'Spectrum5_001230', 'WLN: ZR DSWMV1', 'SULFACETAMIDE [MI]', 'CBChromo1_000180', 'Sulfanilamide, N1-acetyl-', '4-acetylaminosulfonylaniline', 'SULFACETAMIDE [INN]', 'NCIOpen2_002838', 'Sulfacetamide, >=98.0%', 'Oprea1_686524', 'Oprea1_810285', 'SCHEMBL40863', 'BSPBio_000047', 'BSPBio_002773', 'CBDivE_013934', 'KBioGR_001691', 'KBioSS_001464', 'SULFACETAMIDE [VANDF]', 'MLS001076499', 'DivK1c_000227', 'SPECTRUM1500545', 'SPBio_001415', 'SPBio_001968', 'SULFACETAMIDE [WHO-DD]', 'SULFACETAMIDE [WHO-IP]', 'BPBio1_000053', 'GTPL12633', 'HMS500L09', 'KBio1_000227', 'KBio2_001464', 'KBio2_004032', 'KBio2_006600', 'KBio3_001993', '4-[(acetylamino)sulfonyl]aniline', 'D10AF06', 'S01AB04', 'NINDS_000227', '4-[(acetylamino) sulfonyl]aniline', 'HMS1921A11', 'HMS2092I13', 'HMS2232K07', 'HMS3259G06', 'HMS3374O02', 'Pharmakon1600-01500545', 'SULFACETAMIDE [ORANGE BOOK]', 'Sulfacetamide, >=98.0% (NT)', 'HY-N7123', 'SULFACETAMIDE (TRIPLE SULFA)', 'Tox21_110846', 'Tox21_201999', 'Tox21_303100', 'AC2473', 'BDBM50316126', 'CCG-39256', 'NSC757323', 's5546', '4-(ACETYLAMINOSULFONYL)ANILINE', 'SULFACETAMIDUM [WHO-IP LATIN]', 'AKOS000119729', 'N-[(4-aminobenzene)sulfonyl]acetamide', 'Tox21_110846_1', 'AC-7630', 'DB00634', 'KS-5327', 'NC00538', 'NSC-757323', 'IDI1_000227', 'NCGC00018242-01', 'NCGC00018242-02', 'NCGC00018242-03', 'NCGC00018242-05', 'NCGC00018242-06', 'NCGC00018242-08', 'NCGC00021857-03', 'NCGC00021857-04', 'NCGC00021857-05', 'NCGC00257159-01', 'NCGC00259548-01', 'N-(P-AMINOPHENYLSULFONYL)ACETAMIDE', 'SY014752', 'SBI-0051519.P003', 'CS-0013812', 'NS00010528', 'S0577', 'EN300-18138', 'D05947', 'AB00052094_14', 'N-ACETYL-4-AMINOBENZENESULFONIC ACID AMIDE', 'SR-01000000194', 'Sulfacetamide, VETRANAL(TM), analytical standard', 'TRIPLE SULFA (SULFACETAMIDE) [ORANGE BOOK]', 'Q-201757', 'Q2022983', 'SR-01000000194-2', 'Sulfacetamide, Antibiotic for Culture Media Use Only', 'BRD-K21520694-001-12-3', 'N-((4-AMINOPHENYL)SULFONYL)ACETAMIDE [WHO-IP]', 'Z57202572', 'Sulfacetamide, United States Pharmacopeia (USP) Reference Standard', 'Ocusulf-10', 'Sulfair-15', 'Sulten-10', 'Sulf-15', 'OCUSULF-30', 'BLEPH-30', 'BBL012083', 'STK068185', 'DB-042749', 'FT-0631838', 'sulfacetamide', 'Sulfacetamide', '144-80-9']"	214.041213	-0.3950199999999997	negative	mcebio	pluskal_mce_1D2_N9_id
VDYCLYGKCGVBHN-DRCQUEPLSA-N	VDYCLYGKCGVBHN	C=C(CCC(C(=O)O)C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(C)C	C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C	Pachymic acid	['Pachymic acid', '29070-92-6', '3-O-Acetyltumulosic acid', 'UNII-X2FCK16QAH', 'X2FCK16QAH', 'Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-', 'CCRIS 7792', 'CHEMBL468034', 'CHEBI:80885', 'NSC 244427', 'NSC-244427', 'Pachymic-acid', 'VDYCLYGKCGVBHN-DRCQUEPLSA-N', 'HY-N0371', 'BDBM50292363', 'MFCD00238657', '(3b,16a)-3-(Acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid', 'AKOS030526129', 'CS-5368', '1ST40147', 'AC-33955', 'BS-42182', 'C17044', 'A912692', 'Q-100369', 'EBURICA-8,24(28)-DIEN-21-OIC ACID, 3.BETA.,16.ALPHA.-DIHYDROXY-, 3-ACETATE', 'LANOST-8-EN-21-OIC ACID, 3.BETA.,16.ALPHA.-DIHYDROXY-24-METHYLENE-, 3-ACETATE', 'LANOST-8-EN-21-OIC ACID, 3-(ACETYLOXY)-16-HYDROXY-24-METHYLENE-, (3.BETA.,16.ALPHA.)-', 'Pachymic acid', 'Pachymic acid', '29070-92-6']	528.381475	7.331400000000009	negative	mcebio	pluskal_mce_1D2_N9_id
SDHTXBWLVGWJFT-XKCURVIJSA-N	SDHTXBWLVGWJFT	C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O	C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	Oridonin	['Oridonin', '28957-04-2', 'Oridonine', 'ISODONOL', 'Rubescensin A', '0APJ98UCLQ', 'CHEMBL1164920', 'lasidonin', 'Kaur-16-en-15-one, 7,20-epoxy-1,6,7,14-tetrahydroxy-, (1alpha,6beta,7alpha,14R)-', 'Rubescensin', 'PURE ORIDONIN', 'NSC-250682; Isodonol', 'UNII-0APJ98UCLQ', '(14R)-7-alpha,20-Epoxy-1-alpha,6-beta,7,14-tetrahydroxykaur-16-en-15-one', 'NSC-250682', 'NSC 250682', 'ORIDONIN [INCI]', 'Curator_000006', 'SCHEMBL19217133', 'GTPL13088', 'CHEBI:138236', 'DTXSID201021760', 'HY-N0004', 'BDBM50605174', 'AKOS025310967', 'CCG-208386', '(1-alpha,6-beta,7-alpha,14R)-7,20-Epoxy-1,6,7,14-tetrahydroxykaur-16-en-15-one', 'AS-15421', 'CS-0007086', 'O0387', 'H10339', 'Q27236543', 'Z2037317501', '(1alpha,6beta,7alpha,14R)-7,20-epoxy-1,6,7,14-tetrahydroxykaur-16-en-15-one', 'KAUR-16-EN-15-ONE, 7-alpha,20-EPOXY-1-alpha,6-beta,7,14-TETRAHYDROXY-, (14R)-', '(1|A,6|A,7|A,14R)-1,5,6,14-Tetrahydroxy-4,4-dimethyl-8-methylenedecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-7(8H)-one', '(1alpha,5beta,6beta,7alpha,8alpha,9beta,10alpha,13alpha,14R)-1,6,7,14-tetrahydroxy-7,20-epoxykaur-16-en-15-one', 'KAUR-16-EN-15-ONE, 7,20-EPOXY-1,6,7,14-TETRAHYDROXY-, (1.ALPHA.,6.BETA.,7.ALPHA.,14R)-', 'KAUR-16-EN-15-ONE, 7.ALPHA.,20-EPOXY-1.ALPHA.,6.BETA.,7,14-TETRAHYDROXY-, (14R)-', 'Rubescenin', 'Oridonin A', 'MFCD00221762', '7?,20-Epoxy-1?,6?,7,14-tetrahydroxykaur-16-en-15-one', 'Kaur-16-en-15-one, 7,20-epoxy-1,6,7,14-tetrahydroxy-, (1a,6b,7a,14R)-', 'Oridonin', 'Oridonin', '28957-04-2']	364.188589	0.3755999999999991	positive	mcebio	pluskal_mce_1D2_N9_id
CJBJHOAVZSMMDJ-HEXNFIEUSA-N	CJBJHOAVZSMMDJ	CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1	Darunavir	['Darunavir', '206361-99-1', 'TMC114', 'TMC-114', 'Prezista', 'UIC-94017', 'TMC 114', 'Darunavirum', 'Darunavirum [INN-Latin]', 'Derunavir', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', 'UIC 94017', '(-)-DARUNAVIR', 'CHEMBL1323', '(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE', 'DTXSID0046779', 'CHEBI:367163', 'MFCD09260006', 'TMC-41629', 'YO603Y8113', 'N-((1S,2R)-3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide', 'Darunavir [USAN]', 'NCGC00168773-01', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester', '{(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester', 'Carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester', 'DRV', 'Prezista(TM)', 'Darunavir [INN]', '(3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate', 'AIDS073035', 'Darunavir (USAN/INN)', 'Darunavir [USAN:INN:BAN]', 'Prezista Naive', 'Darunavir?', 'UNII-YO603Y8113', 'HSDB 7788', '2idw', '2ien', '3bvb', '3cyw', '3ekt', '3ggu', '3lzs', '3lzu', '3lzv', '3ogp', '3pwm', '3qoz', '3tkw', '3ttp', '4hla', 'Darunavir (DRV)', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate', 'TMC41629', 'TMC 41629', 'UIC-96017', '2f8g', '2hs1', '2hs2', '3d1z', '3so9', '3t3c', '3u7s', '4ll3', 'DARUNAVIR [MI]', 'DARUNAVIR [HSDB]', 'DARUNAVIR [VANDF]', 'DARUNAVIR [MART.]', 'DRV & AAG', 'DRV & HSA', 'DARUNAVIR [WHO-DD]', 'DARUNAVIR [EMA EPAR]', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', 'SCHEMBL118546', 'AMY373', 'BDBM8125', 'UIC-940T', 'DARUNAVIR [ORANGE BOOK]', 'Darunavir, >=98% (HPLC)', 'DTXCID8026779', 'GTPL11243', '2f80', '2f81', '3d20', '3s53', '3s54', 'CJBJHOAVZSMMDJ-HEXNFIEUSA-N', 'HMS3715I13', '(3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ((2S,3R)-4-((4-AMINO-N-ISOBUTYLPHENYL)SULFONAMIDO)-3-HYDROXY-1-PHENYLBUTAN-2-YL)CARBAMATE', 'EX-A4009', 'Tox21_112634', 'Darunavir & alpha1-acid glycoprotein', 'MC-114', 's5250', '206361-99-1 (free)', 'AKOS015966592', 'BCP9000587', 'CCG-269991', 'CS-0749', 'DB01264', 'KS-1469', 'NCGC00388284-07', 'NCGC00388284-08', 'NCGC00388284-10', 'NCGC00388284-12', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate', 'AC-26778', 'HY-17040', 'BCP0726000058', 'CAS-206361-99-1', 'NS00000472', 'D03656', 'AB01565837_02', 'EN300-20600172', 'J-013483', 'Q3765251', 'Z2301684748', '3-(4-AMINO-PHENOXY)-PYRROLIDINE-1-CARBOXYLICACIDTERT-BUTYLESTER', '((1S,2R)-3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-carbamic acid (3R,3aS,6aR)-hexahydrofurano(2,3-b)furan-3-yl ester', '((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-CARBAMIC ACID (3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ESTER', '(3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(ISOBUTYL)AMINO)-1-BENZYL-2-HYDROXYPROPYL)CARBAMATE', '(3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(sup 1)-isobutylsulfanilamido)propyl)carbamate', '(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', '[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenyl-methyl)propyl]carabamic acid (3R,3aS,6aR)-hexahydrofuro[2,3-b]-furan-3-yl ester', '[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3R,3aS,6aR)-hexahydrofurano(2,3-b)furan-3-yl ester', 'TMC114; UIC-94017', 'Darunavir', 'Darunavir', '206361-99-1']	547.235222	1.8319700000000008	both	mcebio	pluskal_mce_1D2_N9_id
QLFGDTPACJHLRY-UHFFFAOYSA-N	QLFGDTPACJHLRY	CN(c1nc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)ncc1)c1c2cn[nH]c2ccc1	CN(c1nc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)ncc1)c1c2cn[nH]c2ccc1	AZ12672857	['AZ12672857', '945396-55-4', 'CHEMBL1269858', 'N2-(3,5-dimorpholinophenyl)-N4-(1H-indazol-4-yl)-N4-methylpyrimidine-2,4-diamine', 'SCHEMBL1171867', 'BDBM50329070', 'NSC828852', 'AKOS040759918', 'NSC-828852', 'MS-29043', 'HY-136895', 'CS-0134324', 'AZ-12672857', 'G17563', '2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine', 'AZ12672857', 'AZ12672857', '945396-55-4']	486.249172	0.8255200000000023	positive	mcebio	pluskal_mce_1D2_N10_id
ZEEAHHXBZHTCOI-UHFFFAOYSA-N	ZEEAHHXBZHTCOI	O=C(O)C1CCCN1C(=O)Nc1ccccc1	O=C(O)C1CCCN1C(=O)Nc1ccccc1	73096-22-7	['73096-22-7', '1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid', '1-(anilinocarbonyl)pyrrolidine-2-carboxylic acid', '1-(anilinocarbonyl)proline', '(Phenylcarbamoyl)proline', 'L-Proline,1-[(phenylamino)carbonyl]-', 'SMR000074544', '1-(Phenylcarbamoyl)proline', 'TimTec1_001463', 'Oprea1_578980', 'MLS000099677', 'SCHEMBL4186674', 'CHEMBL1401449', 'DTXSID20387941', 'HMS1538C11', 'HMS2275F24', 'MFCD00731596', 'AKOS000264628', 'AKOS016039855', 'NCGC00056865-02', 'NCGC00174405-01', 'LS-07807', 'PD157501', 'CS-0207417', 'EN300-26025', 'SR-01000269222', 'SR-01000269222-1', 'Z56945429', 'ALBB-024174', '73096-22-7', '1-(Anilinocarbonyl)proline', '73096-22-7']	234.100442	1.3868899999999995	both	mcebio	pluskal_mce_1D2_N10_id
HQQUZVFMUSCUJS-PGPONNFDSA-N	HQQUZVFMUSCUJS	COc1c(O)ccc(-c2coc3c(ccc(O)c3C3OC(CO)C(O)C(O)C3O)c2=O)c1	COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1	3'-Methoxypuerarin	"[""3'-Methoxypuerarin"", '117047-07-1', 'Puerariaglycoside 3', '7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', ""3''-methoxypuerarin"", ""3'- METHOXY PUERARIN"", '3-Methoxy puerarin', '3 inverted exclamation mark - METHOXY PUERARIN', 'SCHEMBL8582185', 'CHEMBL3902210', 'HY-N1978', 'AKOS030573599', '3invertedexclamationmark-Methoxypuerarin', 'AC-34376', 'MS-28051', 'PD100425', '1ST161122', 'CS-0018298', '3 inverted exclamation mark -Methoxy puerarin', 'Q-100079', '(8-beta-d-glucopyranosyl-7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4h-1-benzopyran-4-one)', ""3'-Methoxypuerarin7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one; 3-Methoxy puerarin"", '7-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one', 'MFCD21363095', ""3'-Methoxypuerarin"", ""3'-Methoxypuerarin"", '117047-07-1']"	446.121297	-0.9557900000000008	both	mcebio	pluskal_mce_1D2_N10_id
YURJSTAIMNSZAE-HHNZYBFYSA-N	YURJSTAIMNSZAE	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	Ginsenoside RG1	['Ginsenoside RG1', '22427-39-0', 'Sanchinoside C1', 'Panaxoside A', 'Ginsenoside A2', 'Panaxoside Rg1', 'Sanchinoside Rg1', 'Ginsenoside g1', '(20S)-ginsenoside Rg1', '(3beta,6alpha,12beta)-3,12-Dihydroxydammar-24-ene-6,20-diyl bis-beta-D-Glucopyranoside', 'UNII-PJ788634QY', 'CHEBI:67987', 'PJ788634QY', 'EINECS 244-989-9', 'ginsenoside-Rg1', 'MFCD00210293', '(6)-beta-D-Glucopyranosyl-(20)-beta-D-glucopyranosyl-20S-protopanaxatriol', 'GINSENOSIDE RG1 (USP-RS)', 'GINSENOSIDE RG1 [USP-RS]', 'beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12-dihydroxy dammar-24-ene-6,20-diylbis-', 'beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12-dihydroxydammar-24-ene-6,20-diyl bis-', '(3beta,alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl beta-D-glucopyranoside', 'RG1', 'Panaxoside A;Panaxoside Rg1', 'CHEMBL501637', 'GinsenosideRG1', 'BIDD:ER0075', 'SCHEMBL19875635', 'DTXSID70945111', 'GINSENOSIDE RG1 [WHO-DD]', 'YURJSTAIMNSZAE-HHNZYBFYSA-N', 'HMS3885M12', 'EX-A6784', 'HY-N0045', 'Ginsenoside Rg1, analytical standard', 's3923', 'AKOS037514672', 'CCG-270492', 'CS-3832', 'DB06750', 'NCGC00483065-01', '1ST40042', 'BS-16671', 'G0533', 'NS00073634', 'C08946', 'A816192', 'Q-100285', 'Q2276594', '7-HYDROXY-2-OXO-2H-CHROMENE-3-CARBOXYLICACIDAMIDE', 'Ginsenoside Rg1, primary pharmaceutical reference standard', '6-(Hexopyranosyloxy)-3,12-dihydroxydammar-24-en-20-yl hexopyranoside', 'Ginsenoside Rg1, United States Pharmacopeia (USP) Reference Standard', '(3b,6a,12b)-3,12-dihydroxydammar-24-ene-6,20- diylbis(beta-d-glucopyranoside)', '(3beta,6alpha,12beta)-3,12-Dihydroxydammar-24-ene-6,20-diylbis(beta-D-glucopyranoside)', '(6)-.BETA.-D-GLUCOPYRANOSYL-(20)-.BETA.-D-GLUCOPYRANOSYL-20S- PROTOPANAXATRIOL', 'GINSENOSIDE RG1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG)', '(2R,3R,4S,5S,6R)-2-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-((S)-6-methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hept-5-en-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(3.BETA.,6.ALPHA.,12.BETA.)-3,12-DIHYDROXYDAMMAR-24-ENE-6,20- DIYLBIS(.BETA.-D-GLUCOPYRANOSIDE)', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-3,12- DIHYDROXY DAMMAR-24-ENE-6,20-DIYLBIS-', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-3,12-DIHYDROXYDAMMAR-24-ENE-6,20-DIYL BIS-', 'GINSENOSIDE RG1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]', 'Dammarane, -D-glucopyranoside', 'Panaxoside A; Panaxoside Rg1', 'Ginsenoside RG1', 'Ginsenoside Rg1', '22427-39-0']	800.492207	1.1198000000000017	negative	mcebio	pluskal_mce_1D2_N10_id
YQZNKYXGZSVEHI-VXKWHMMOSA-N	YQZNKYXGZSVEHI	CCOC(=O)C(Cc1ccc(F)cc1)NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1	CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1	Melphalan flufenamide	['Melphalan flufenamide', 'Melflufen', 'Prodrug J-1', 'Prodrug J 1', '380449-51-4', 'J-1 (prodrug)', 'J 1 (prodrug)', 'UNII-F70C5K4786', 'F70C5K4786', 'Melphalan flufenamide [USAN:INN]', 'WHO 9493', '380449-51-4 (free base)', 'J-1', 'L-Phenylalanine, 4-(bis(2-chloroethyl)amino)-l-phenylalanyl-4-fluoro-, ethyl ester', 'Ethyl (2S)-2-((2S)-2-amino-3-(4-(bis(2-chloroethyl)amino)phenyl)propanamido)-3-(4-fluorophenyl)propanoate', 'ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate', 'J1', 'MFF', 'ethyl (S)-2-((S)-2-amino-3-(4-(bis(2-chloroethyl)amino)phenyl)propanamido)-3-(4-fluorophenyl)propanoate', 'Melphalan flufenamide [INN]', 'Pepaxti', 'PRODRUG J1', 'J1 (PRODRUG)', 'CHEMBL4303060', 'SCHEMBL18239898', 'GTPL11605', 'DTXSID40191461', 'GLXC-25713', 'Melphalan flufenamide (USAN/INN)', 'MELPHALAN FLUFENAMIDE [USAN]', 'AKOS040752993', 'MELPHALAN FLUFENAMIDE [WHO-DD]', 'J 1', 'HY-105019', 'CS-0024709', 'D11865', 'Q27277739', '380449-54-7', 'Melflufen (hydrochloride)', 'Melflufen hydrochloride', 'J-1 hydrochloride', 'Pepaxto', 'Melphalan flufenamide hydrochloride', 'J1 hydrochloride', 'Melphalan-flufenamide', 'CK 1535', 'Melphalan flufenamide hydrochloride [USAN]', '3412470A0V', 'UNII-3412470A0V', 'CK-1535', 'Melphalanyl-p-L-fluorophenylalanine ethyl ester hydrochloride', 'L-Phenylalanine, 4-(bis(2-chloroethyl)amino)-L-phenylalanyl-4-fluoro-, ethyl ester, monohydrochloride', 'Melphalan flufenamide hydrochloride (USAN)', 'CHEMBL4297403', 'HY-105019A', 'MS-29889', 'CS-0131562', 'D11870', 'MELPHALAN FLUFENAMIDE HYDROCHLORIDE [WHO-DD]', 'MELPHALAN FLUFENAMIDE HYDROCHLORIDE [ORANGE BOOK]', 'ETHYL (2S)-2-((2S)-2-AMINO-3-(4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)PROPANAMIDO)-3-(4-FLUOROPHENYL)PROPANOATE, HYDROCHLORIDE (1:1)', 'ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride', 'Melphalan flufenamide (hydrochloride)', 'Melphalan flufenamide', 'Melflufen (hydrochloride)', '380449-54-7']	497.164825	2.780070000000001	positive	mcebio	pluskal_mce_1D2_N10_id
VOZHMAYHYHEWBW-NVOOAVKYSA-N	VOZHMAYHYHEWBW	CC(=O)OC1CC2(O)C3CCC4CC(O)CCC4(C)C3CCC2(C)C1c1coc(=O)cc1	CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1coc(=O)cc1	Bufotalin	['Bufotalin', '471-95-4', 'Bufotaline', 'EGL9670I6P', 'CHEBI:80799', 'Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)-', '[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate', 'UNII-EGL9670I6P', 'Closantelsodium', 'NSC-89596', 'NSC 89596', 'BUFOTALIN [MI]', 'SCHEMBL865713', 'CHEMBL463064', 'DTXSID60894008', '(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate', 'HY-N0878', 'MFCD00210248', 'AKOS030526151', 'CS-3695', 'NCGC00485932-01', 'AC-34086', 'AS-77232', 'C16923', 'Q-100499', 'Q5760807', '3beta-14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide', '3beta,14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide 16-acetate', '5beta-Bufa-20,22-dienolide, 3beta,14,16beta-trihydroxy-, 16-acetate', '3.BETA.,14,16.BETA.-TRIHYDROXY-5.BETA.-BUFA-20,22-DIENOLIDE 16-ACETATE', '5-beta-BUFA-20,22-DIENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 16-ACETATE', 'Bufotalin', 'Bufotalin', '471-95-4']	444.251189	4.628680000000005	both	mcebio	pluskal_mce_1D2_N10_id
KMAKOBLIOCQGJP-UHFFFAOYSA-N	KMAKOBLIOCQGJP	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[nH]c2ccccc12	Indole-3-carboxylic acid	['Indole-3-carboxylic acid', '771-50-6', '1H-Indole-3-carboxylic acid', '3-Indoleformic acid', '3-Carboxyindole', '3-Indolecarboxylic acid', 'Indole-3-carboxylicacid', '3-Indolylcarboxylic acid', 'beta-Indolylcarboxylic acid', 'MFCD00005624', 'CHEBI:24809', '.beta.-Indolylcarboxylic acid', '59711R38B0', 'ICO', 'EINECS 212-231-6', '3-Indoleformate', 'Indole-3-carboxylic acid, 99%', '4ahu', '3-indolecarboxylic', 'UNII-59711R38B0', '3-Indolecarboxylate', 'Tropisetron Hydrochloride Imp. B (EP); Tropisetron Imp. B (EP); 1H-Indole-3-carboxylic Acid; Tropisetron Hydrochloride Impurity B; Tropisetron Impurity B', '3-Indolylcarboxylate', '3-Indole formic acid', '3-Indolecarboxylicacid', 'Tropisetron impurity B', 'Indole - 3 Carboxylate', 'Indole 3-carboxylic acid', 'Indole-3 carboxylic acid', '3-Indole Carboxylic acid', 'Indole-beta-carboxylic acid', 'Indole - 3 Carboxylic acid', 'Oprea1_560034', 'SCHEMBL64182', 'CHEMBL387527', 'BDBM93015', 'AMY2761', 'DTXSID50227886', 'BCP26648', 'CS-D0682', 's4860', 'INDOLE-.BETA.-CARBOXYLIC ACID', 'AKOS001071938', 'AC-2264', 'CCG-266287', 'FS-1053', 'SB14951', 'SDCCGMLS-0065969.P001', 'NCGC00323250-01', 'HY-40161', 'SY004104', '1-(2-methoxyphenyl)piperazinehydrochloride', 'A9767', 'I0028', 'NS00015706', '3-Indoleformic acid;Indole-3-carboxylic Acid', 'EN300-13123', 'C19837', 'I-2320', 'AB00443727-03', 'Indole-3-carboxylic acid, ReagentPlus(R), 99%', 'Indole-3-carboxylic acid, purum, >=98.0% (T)', 'J-400967', 'Q-102571', 'Q27103090', 'Z89283908', 'F2147-0150', 'Indole-3-carboxylic acid, Vetec(TM) reagent grade, 98%', 'TROPISETRON HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'Tropisetron impurity B, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12', 'Indole-3-carboxylic acid pound>>1H-Indole-3-carboxylic acid pound>>3-Carboxyindole', 'indole-3-carboxylate', '3-indole carboxylic', 'ACT03587', 'ALBB-007628', 'STK500561', 'DB-011569', 'FT-0627218', 'Indole-3-carboxylic acid', 'Indole-3-carboxylic acid', '771-50-6']	161.047678	1.3829699999999998	missing	mcebio	pluskal_mce_1D2_N10_id
AEHFUSPLVGWEEP-OWYJLGKBSA-N	AEHFUSPLVGWEEP	CC1CCC(n2cnc(CC(CCCN)C(=O)O)c2)CC1	CC1CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1	(S)-5-Amino-2-((1-(trans-4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid	['(S)-5-Amino-2-((1-(trans-4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid', '1335138-62-9', 'starbld0041238', 'CHEMBL3640801', 'SCHEMBL14631441', 'SCHEMBL14631442', 'SCHEMBL14647014', 'BDBM109252', 'BDBM109264', 'US8609710, 15 (2S form)', 'US8609710, 40', '1335138-89-0', 'DS-1040 (Tosylate)', 'DS-1040 Tosylate', '(2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid;4-methylbenzenesulfonic acid', 'DS-1040(Tosylate)', 'SCHEMBL14630831', 'CS-7623', 'MS-28584', 'HY-101918', '(S)-5-Amino-2-((1-(trans-4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid', 'DS-1040 (Tosylate)', '1335138-89-0']	293.210327	2.56179	positive	mcebio	pluskal_mce_1D2_N10_id
SRVFFFJZQVENJC-IHRRRGAJSA-N	SRVFFFJZQVENJC	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C	Aloxistatin	['Aloxistatin', '88321-09-9', 'Loxistatin', 'E-64D', 'E 64d', 'Aloxistatin [INN]', 'Aloxistatina', 'Aloxistatine', 'Aloxistatinum', 'E64d', 'EST', 'L5W337AOUR', 'CHEMBL63440', 'Ethyl (+)-(2S,3S)-2,3-epoxy-N-((S)-1-(isopentylcarbamoyl)-3-methylbutyl)succinamate', 'MLS000028372', 'E-64-d', '(2S,3S)-trans-Epoxysuccinyl-L-leucylamido-3-methylbutane ethyl ester', 'MFCD00132883', 'NSC-694281', 'SMR000058552', '(2S,3S)-3-[[[(1S)-3-Methyl-1-[[(3-methylbutyl)amino]carbonyl]-butyl]amino]carbonyl]-2-oxiranecarboxylic acid ethyl ester', 'E 64c ethyl ester', 'EST (pharmaceutical)', 'Aloxistatine [French]', 'Aloxistatinum [Latin]', 'Aloxistatina [Spanish]', 'EP 453', '(2S,3S)-3-[[[(1S)-3-Methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-2-oxiranecarboxylic acid ethyl ester', 'ethyl (2S,3S)-3-(((S)-1-(isopentylamino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylate', 'CCRIS 1934', 'ethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate', 'UNII-L5W337AOUR', 'NSC 694281', 'BRN 5354546', 'estat', 'NSC694281', 'E64c ethyl ester', 'E-64d(Aloxistatin)', 'Opera_ID_506', 'LOXISTATIN [JAN]', 'E-64d protease inhibitor', 'E-64d, protease inhibitor', 'CBiol_001881', 'MLS006010826', 'SCHEMBL483320', 'GTPL10714', 'DTXSID00904150', 'EX-A860', 'CHEBI:101381', 'SRVFFFJZQVENJC-IHRRRGAJSA-N', 'Bio1_000167', 'Bio1_000656', 'Bio1_001145', 'EP453', 'HMS2236F06', 'HMS3403C21', 'HMS3886N13', 'E-64d [for Biochemical Research]', 'BDBM50052693', 's7393', 'AKOS024458215', 'compound 2b [PMID: 8765519]', 'CCG-207846', 'CS-5996', 'E-64d(Aloxistatin,Loxistatin pound(c)', 'FD21942', 'NCGC00167328-03', 'AC-35497', 'AS-55817', 'Oxiranecarboxylic acid, 3-((((1S)-3-methyl-1-(((3-methylbutyl)amino)carbonyl)butyl)amino)carbonyl)-, ethyl ester, (2S,3S)-', 'Oxiranecarboxylic acid, 3-(((3-methyl-1-(((3-methylbutyl)amino)carbonyl)butyl)amino)carbonyl)-, ethyl ester, (2S-(2-alpha,3-beta(R*)))-', 'EST - CAS 88321-09-9', 'HY-100229', 'E1337', 'NS00125413', 'C76913', 'SR-01000759197', 'SR-01000759197-2', 'BRD-K91188791-001-12-6', 'BRD-K91188791-001-18-3', 'Q27177634', '(2S,3S)-trans-Epoxysuccinyl-L-leucylamido-3-methylbutane ethyl ester EST', '(2S,3S)-3-[(S)-3-Methyl-1-(3-methyl-butylcarbamoyl)-butylcarbamoyl]-oxirane-2-carboxylic acid ethyl ester', '(2S,3S)-ethyl 3-(((S)-1-(isopentylamino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylate', '3-[[[(1S)-3-Methyl-1[[(3S-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-2S-oxiranecarboxylic acid, ethyl ester', '3-[3-Methyl-1-(3-methyl-butylcarbamoyl)-butylcarbamoyl]-oxirane-2-carboxylic acid ethyl ester', 'ethyl (2S,3S)-3-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}carbamoyl)oxirane-2-carboxylate', 'ethyl (2S,3S)-3-[[(1S)-1-(isopentylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylate', 'trans-Ethyl (+)-(2S,3S)-2,3-epoxy-N-((S)-1-(isopentylcarbamoyl)-3-methylbutyl)succinamate', 'A13259', 'E64d; E64c ethyl ester', 'Aloxistatin', 'Aloxistatin', '88321-09-9']	342.215472	1.0101000000000002	both	mcebio	pluskal_mce_1D2_N10_id
RLDVZILFNVRJTL-IWFVLDDISA-N	RLDVZILFNVRJTL	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	52705-93-8	['52705-93-8', 'Chikusetsusaponin FK7', 'Ginsenoside Rd', 'Gypenoside VIII', 'UNII-WB232T95AV', 'WB232T95AV', 'GS-Rd', 'CHEBI:67988', 'G-Rd', '(20S)-ginsenoside Rd', '(GS)-Rd', 'Panaxoside Rd', 'CHEMBL473659', 'EINECS 258-118-5', '(3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '2-O-beta-D-Glucopyranosyl-(3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammara-24-en-3-yl-beta-D-glucopyranoside', '3-O-(beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl)-20-O-beta-D-glucopyranosyl-20(S)-protopanaxadiol', 'beta-D-Glucopyranoside, (3-beta,12-beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-', 'Sanchinoside Rd', '(3beta,12beta,20S)-20-((beta-D-glucopyranosyl)oxy)-3-((beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl)oxy)dammar-24-en-12-ol', '(3beta,12beta,20S)-20-[(beta-D-glucopyranosyl)oxy]-3-[(beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl)oxy]dammar-24-en-12-ol', 'GINSENOSIDE RD [INCI]', 'SCHEMBL669260', 'RLDVZILFNVRJTL-IWFVLDDISA-N', 'DTXSID301031221', 'HMS3885A14', 'b-D-Glucopyranoside,(3b,12b)-20-(b-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl2-O-b-D-glucopyranosyl-', 'HY-N0043', 'BDBM50317539', 's3931', 'AKOS037514671', 'CCG-270588', 'CS-3839', 'NCGC00522501-01', '1ST40199', 'G0550', 'C20725', 'Q27136471', 'GINSENOSIDE RD (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG)', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-20-(.BETA.-D-GLUCOPYRANOSYLOXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-', 'beta-D-Glucopyranoside, (3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-', 'GINSENOSIDE RD (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]', '52705-93-8', 'Ginsenoside Rd', '52705-93-8']	946.550116	-0.0267999999999939	missing	mcebio	pluskal_mce_1D2_N10_id
CKUVNOCSBYYHIS-IRFFNABBSA-N	CKUVNOCSBYYHIS	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Ginsenoside Rh2	['Ginsenoside Rh2', '78214-33-2', '(20S)-ginsenoside Rh2', '20(S)-Ginsenoside Rh2', '20(S)-Ginsenoside', 'Ginsenoside-Rh2', 'CHEBI:77147', '0JU44A5KWG', '(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', '(20R)-Ginsenoside Rh2', '(3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl beta-D-glucopyranoside', 'GinsenosideRh2', '112246-15-8', '67400-17-3', '20S-GinsenosideRh2', '20S-Ginsenoside Rh2', '(20R)Ginsenoside Rh2', 'UNII-0JU44A5KWG', 'GINSENOSIDE RH2(S)', '20(S)- Ginsenoside Rh2', 'GINSENOSIDE 20-RH2', '(S)-(3b,12b)-12,20-Dihydroxydammar-24-en-3-yl beta-D-glucopyranoside', 'CHEMBL1783834', 'SCHEMBL24209709', 'DTXSID70999457', '20(S)-Rh2', 'HY-N0605', 'BDBM50023457', 'Ginsenoside Rh2, analytical standard', 'MFCD00800712', 's9023', 's9036', 'AKOS037514675', 'CCG-270259', 'CCG-270261', 'CS-3835', 'AC-33940', 'Ginsenoside Rh2; 20(s)-Ginsenoside Rh2', '1ST156862', 'C22128', '20S-protopanaxdiol-3-O-beta-D- glucopyranoside', 'Q-100827', 'Q27146703', '3-O-.BETA.-D-GLUCOPYRANOSYL-20(S)-PROTOPANAXADIOL', '3beta-(beta-D-glucopyranosyloxy)dammar-24-ene-3beta,20beta-diol', 'beta-D-Glucopyranoside, (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL', '(S)Ginsenoside-Rh2', '20(S)-Ginsenoside Rh2; 20(S)-Rh2; Ginsenoside-Rh2', 'Ginsenoside Rh2', 'Ginsenoside Rh2', '78214-33-2']	622.444469	4.324800000000003	missing	mcebio	pluskal_mce_1D2_N11_id
PNCPYILNMDWPEY-QGZVFWFLSA-N	PNCPYILNMDWPEY	CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F	C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F	Silodosin	['Silodosin', '160970-54-7', 'Rapaflo', 'Urief', 'Silodyx', 'Urorec', 'KMD-3213', 'Rapilif', 'Silodal', 'Rapflo', 'KMD 3213', 'KAD 3213', 'KAD-3213', 'UNII-CUZ39LUY82', 'KSO-0400', 'CUZ39LUY82', 'CHEMBL24778', '1-(3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide', 'DTXSID40167045', '1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carboxamide', '1H-Indole-7-carboxamide, 2,3-dihydro-1-(3-hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-', '2,3-Dihydro-1-(3-hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carboxamide', '(R)-1-(3-hydroxypropyl)-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)indoline-7-carboxamide', 'SILODOSIN (MART.)', 'SILODOSIN [MART.]', '(-)-1-(3-Hydroxypropyl)-5-((2R)-2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indole-7-carboxamide', '(-)-1-(3-Hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-di-hydro-1H-indole-7-carboxamide', '1-(3-hydroxypropyl)-5-(2-(2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethylamino)propyl)indoline-7-carboxamide', 'Silodosin [INN]', '2,3-DIHYDRO-1-(3-HYDROXYPROPYL)-5-((2R)-2-((2-(2-(2,2,2-TRIFLUOROETHOXY)PHENOXY)ETHYL)AMINO)PROPYL)-1H-INDOLE-7-CARBOXAMIDE', 'Silodosin [INN:BAN]', 'silodosine', 'silodosinum', 'Silodosina', 'Urief, Rapaflo', '1-(3-Hydroxypropyl)-5-((2R)-2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indole-7-carboxamide', 'Rapaflo (TN)', 'Silodosin (Rapaflo)', 'Urief (TN)', 'SILODOSIN [JAN]', 'SILODOSIN [MI]', 'SILODOSIN [VANDF]', 'Silodosin (JP17/INN)', 'SILODOSIN [WHO-DD]', 'GTPL493', 'SILODOSIN [EMA EPAR]', 'MLS006010022', 'SCHEMBL136973', 'SILODOSIN [ORANGE BOOK]', 'DTXCID3089536', 'Silodosin, >=98% (HPLC)', 'G04CA04', 'KMD3213', 'CHEBI:135929', 'HMS3715B06', 'HMS3884O21', 'BCP02143', 'BDBM50160154', 'MFCD00930170', 's1613', 'AKOS005145899', 'KAD 3213;KMD 3213', 'BS-1011', 'CCG-221202', 'CS-0284', 'DB06207', 'NCGC00345882-03', '( C)-1-(3-Hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-di-hydro-1H-indole-7-carboxamide', 'AC-22605', 'HY-10122', 'SMR004701206', 'AM20090780', 'I1128', 'SW219765-1', 'D01965', 'EN300-6481367', 'A810210', 'Q411770', 'SR-01000944157', 'Q-102517', 'SR-01000944157-1', 'Z2235802137', '(r)-1-(3-hydroxypropyl)-5-(2-(2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethylamino)propyl)indoline-7-carboxamide', '(R)-5-[2-[[2-[2-(2,2,2-trifluoro-ethoxy)phenoxy]ethyl]amino]propyl]-1-(3-hydroxypropyl)-2,3-dihydro-1H-indole-7-carboxamide', '1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluoro-ethoxy)-phenoxy]-ethylamino}-propyl)-2,3-dihydro-1H-indole-7-carboxylic acid amide', '1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]-ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide', '1-(3-Hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydro-1H-indole-7-carboxamide; 1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide; (-)-1', 'KAD 3213; KMD 3213', 'Silodosin', 'Silodosin', '160970-54-7']	495.234491	1.60154	both	mcebio	pluskal_mce_1D2_N11_id
AWDORCFLUJZUQS-ZDUSSCGKSA-N	AWDORCFLUJZUQS	Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12	Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12	H-1152	['H-1152', '451462-58-1', '(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE', 'H-1152P', 'CHEBI:88220', '4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline', 'H1152', '(S)-4-Methyl-5-((2-methyl-1,4-diazepan-1-yl)sulfonyl)isoquinoline', 'dimethylfasudil', 'H52', 'dimethyl fasudil', '4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline', '2gnh', '2gnl', '1q8u', 'H 1152', 'SCHEMBL124161', 'CHEMBL406821', 'BDBM14028', '(S)-H-1152 (hydrochloride)', 'DTXSID20735620', 'BCP16935', '4-methyl-5-[(2S)-2-methyl-1,4-diazepan-1-ylsulfonyl]isoquinoline', 'NSC780205', 'AKOS027263830', 'CS-1536', 'DB07876', 'NSC-780205', 'NCGC00378616-03', 'HY-15720', 'NS00068169', 'Q27097084', '(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane', '4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline', '(s)-(+)-2-methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-homopiperazine', '(S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]homopiperazine', '4-methyl-5-{[(2S)-2-methyl-1,4-diazepane-1-]sulfonyl}isoquinoline', '(S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl] -hexahydro-1H-1,4-diazepine dihydrochloride', '871543-07-6', 'H-1152 (dihydrochloride)', 'H-1152 Dihydrochloride', '4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride', '(S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-hexahydro-1H-1,4-diazepine dihydrochloride', 'Rho Kinase', 'H 1152 dichloride', 'H1152 dihydrochloride', 'brd7446 dihydrochloride', 'H 1152 dihydrochloride', 'SCHEMBL507871', 'dimethyl fasudil dihydrochloride', '(S)-H-1152 dihydrochloride', 'DTXSID90880075', 'CHEBI:137694', 'BCP25257', 'BTA46258', 'HY-15720A', 'MFCD06411451', 's6214', 'AKOS024457084', 'CS-1537', 'AS-16347', 'F84963', 'A900038', 'SR-00000001484', 'SR-00000001484-1', '(S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]homopiperazine . 2HCl', '(S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolynyl)sulfonyl]homopiperazine dihydrochloride', '(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride', '(S)-4-methyl-5-((2-methyl-1,4-diazepan-1-yl)sulfonyl)isoquinoline dihydrochloride', '4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline dihydrochloride', '4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline dihydrochloride', 'H-1152', 'H-1152 (dihydrochloride)', '871543-07-6']	319.135448	1.32458	positive	mcebio	pluskal_mce_1D2_N11_id
ZDDPBFWHZOJFHF-UHFFFAOYSA-N	ZDDPBFWHZOJFHF	N#Cc1c(N2CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)nccc1	N#Cc1c(N2CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)nccc1	AZ9482	['AZ9482', '1825345-33-2', '2-(4-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)nicotinonitrile', '2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile', 'CHEMBL3740104', '2-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile', '2-(4-{3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl}piperazin-1-yl)pyridine-3-carbonitrile', 'SCHEMBL22022388', 'BCP20636', 'BDBM50499821', 'AKOS040745013', 'AZ-9482', 'MS-28171', 'AZ-9482; AZ 9482', 'HY-119653', 'CS-0077206', 'E75176', 'Q27455871', '5N2', 'AZ9482', 'AZ9482', '1825345-33-2']	450.180424	2.615000000000001	positive	mcebio	pluskal_mce_1D2_N11_id
JFCQEDHGNNZCLN-UHFFFAOYSA-N	JFCQEDHGNNZCLN	O=C(O)CCCC(=O)O	O=C(O)CCCC(=O)O	GLUTARIC ACID	['GLUTARIC ACID', 'Pentanedioic acid', '110-94-1', '1,5-Pentanedioic acid', 'glutarate', '1,3-Propanedicarboxylic acid', 'Pentandioic acid', 'n-Pyrotartaric acid', 'propane-1,3-dicarboxylic acid', 'Glutarsaeure', 'CHEBI:17859', 'HSDB 5542', 'NSC 9238', 'EINECS 203-817-2', 'UNII-H849F7N00B', 'BRN 1209725', 'DTXSID2021654', 'AI3-24247', 'H849F7N00B', 'NSC-9238', 'MFCD00004410', 'DTXCID401654', 'NSC9238', '4-02-00-01934 (Beilstein Handbook Reference)', '1,3-PENTANEDIOIC ACID (RIFM)', '68603-87-2', '68937-69-9', 'CAS-110-94-1', 'ADIPIC ACID IMPURITY A (EP IMPURITY)', 'ADIPIC ACID IMPURITY A [EP IMPURITY]', 'Pentandioate', 'Abacavir related', '1czc', '1,5-Pentanedioate', 'Glutaric acid, 99%', '4lh3', '1,3-Propanedicarboxylate', 'Trimethylenecarboxylic acid', 'WLN: QV3VQ', 'pentanedioate;Glutaric acid', 'bmse000406', 'GLUTARIC ACID [MI]', 'Glutaric Acid and Anhydride', 'SCHEMBL7414', 'GLUTARIC ACID [HSDB]', 'GLUTARIC ACID [INCI]', 'Pentanedioic acid Glutaric acid', 'CHEMBL1162495', 'Tox21_202448', 'Tox21_302871', 'BDBM50485550', 's3152', 'AKOS000118800', 'CS-W009536', 'DB03553', 'HY-W008820', 'NCGC00249226-01', 'NCGC00256456-01', 'NCGC00259997-01', 'AS-13132', 'BP-21143', 'SY029948', 'G0069', 'G0245', 'NS00003673', 'EN300-17991', 'C00489', 'D70283', 'A802271', 'Q409622', 'Glutaric Acid (ca. 50% in Water, ca. 4.3mol/L)', 'J-011915', 'Q-201163', 'Z57127454', '78FA13BF-E0C0-4EFC-948C-534CF45044E3', 'F2191-0242', 'Glutaric acid, certified reference material, TraceCERT(R)', 'InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9', 'FT-0605446', 'GLUTARIC ACID', 'Glutaric acid', '110-94-1']	132.042259	0.3259000000000002	missing	mcebio	pluskal_mce_1D2_N11_id
JWJOTENAMICLJG-QWBYCMEYSA-N	JWJOTENAMICLJG	CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CCC12	C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12	Dutasteride	"['Dutasteride', '164656-23-9', 'Avodart', 'Avolve', 'GG-745', 'Duastride', 'GI 198745', 'GI-198745', 'GG 745', 'UNII-O0J6XJN02I', 'O0J6XJN02I', 'NSC-740477', 'DTXSID8046452', 'CHEBI:521033', '(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide', 'NSC-759880', '(5alpha,17beta)-N-(2,5-Bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide', ""alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide"", 'CHEMBL1200969', 'DTXCID6026452', 'JALYN COMPONENT DUTASTERIDE', 'DUTASTERIDE COMPONENT OF JALYN', 'NSC 740477', 'NSC 759880', '(1S,3aS,3bS,5aR,9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(2,5-Bis(trifluoromethyl)phenyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide', 'DUTASTERIDE (MART.)', 'DUTASTERIDE [MART.]', 'DUTASTERIDE (USP-RS)', 'DUTASTERIDE [USP-RS]', '1H-Indeno[5,4-f]quinoline-7-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-', 'Dutasteride [USAN]', 'DUTASTERIDE (EP MONOGRAPH)', 'DUTASTERIDE [EP MONOGRAPH]', 'Duagen', 'DUTASTERIDE (USP MONOGRAPH)', 'DUTASTERIDE [USP MONOGRAPH]', '(1S,2R,7R,10S,11S,14S,15S)-N-[2,5-bis(trifluoromethyl)phenyl]-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide', 'Avodart (TN)', 'dutasteridum', 'Dutasterida', 'Avidart', 'GI198745', 'Dutasteride [USAN:INN:BAN]', 'NCGC00164571-01', '(5alpha,17beta)-N-[2,5-Bis(trifluoromethyl)phenyl]-3-oxo-4-azaandrost-1-ene-17-carboxamide', '1H-Indeno(5,4-f)quinoline-7-carboxamide, N-(2,5-bis(trifluoromethyl)phenyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-', 'Dutasteride- Bio-X', 'GI-198745X', 'DUTASTERIDE [MI]', 'DUTASTERIDE [INN]', 'DUTASTERIDE [JAN]', 'DUTASTERIDE [VANDF]', 'SCHEMBL5903', 'DUTASTERIDE [WHO-DD]', 'Dutasteride (JAN/USP/INN)', 'GTPL7457', 'Dutasteride, >=98% (HPLC)', 'DUTASTERIDE [ORANGE BOOK]', 'G04CB02', 'Dutasteride for system suitability', 'BCPP000248', 'BCP02344', 'EX-A1952', 'Tox21_112199', 'BDBM50340481', 'MFCD00937869', 'NSC740477', 's1202', 'AKOS015920136', 'AKOS015924431', 'BCP9000630', 'CCG-269904', 'CS-1542', 'DB01126', 'GS-3565', '17beta-N-(2,5-bis(trifluoromethyl))phenyl-carbamoyl-4-aza-5alpha-androst-1-en-3-one', 'N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide', 'BD164398', 'HY-13613', 'CAS-164656-23-9', 'D5973', 'D03820', 'EN300-124223', 'AB01274774-01', 'AB01274774_02', 'A810580', 'Q424760', 'Q-201052', 'BRD-K30373883-001-02-8', 'Z1558504346', 'Dutasteride, European Pharmacopoeia (EP) Reference Standard', 'Dutasteride, United States Pharmacopeia (USP) Reference Standard', '4-Azaandrost-1-ene-17-carboxaMide, N-[2,5-bis(trifluoroMethyl)phenyl]-3-oxo-, (5a,17b)-', 'Dutasteride for system suitability, European Pharmacopoeia (EP) Reference Standard', '(4ar,4bs,6as,7s,9as,9bs,11ar)-n-[2,5-bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1h-indeno[5,4-f]quinoline-7-carboxamide', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-4a,6a-dimethyl-2-oxo-1H,2H,4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinoline-7-carboxamide', '(5.ALPHA.,17.BETA.)-N-(2,5-BIS(TRIFLUOROMETHYL)PHENYL)-3-OXO-4-AZAANDROST-1-ENE-17-CARBOXAMIDE', '(5.alpha.,5 bis(trifluoromethyl)phenyl}-3-oxo-4-azaandrost-1-ene-17-carboxamide;dutasteride;Avodart;', '(5alpha,17beta)-N-{2,5-bis(trifluoromethyl)-phenyl}-3-oxo-4-azaandrost-1-ene-17-carboxamide', "".ALPHA.,.ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.',.ALPHA.'-HEXAFLUORO-3-OXO-4-AZA-5.ALPHA.-ANDROST-1-ENE-17.BETA.-CARBOXY-2',5'-XYLIDIDE"", 'GG 745; GI 198745', 'Dutasteride', 'Dutasteride', '164656-23-9']"	528.221148	6.086070000000007	both	mcebio	pluskal_mce_1D2_N11_id
UMGCIIXWEFTPOC-CUYWLFDKSA-N	UMGCIIXWEFTPOC	OCC1OC(Oc2c(O)ccc(C=Cc3cc(O)cc(O)c3)c2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2c(O)ccc(/C=C/c3cc(O)cc(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O	Piceatannol 3'-O-glucoside	"[""Piceatannol 3'-O-glucoside"", '94356-26-0', ""Piceatannol 3/'-O-glucoside"", 'b-D-Glucopyranoside,5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl', '(2S,3R,4S,5S,6R)-2-(5-((E)-3,5-dihydroxystyryl)-2-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', ""Piceatannol3'-O-glucoside"", 'CHEMBL109802', 'HY-N2237', 'AKOS032949074', 'MS-26959', 'CS-0019560', 'A904167', 'Piceatannol 3-glycoside', 'Quzhaqigan', ""Piceatannol 3'-O-glucoside"", ""Piceatannol 3'-O-glucoside"", '94356-26-0']"	406.126382	-1.8065600000000008	negative	mcebio	pluskal_mce_1D2_N11_id
WSPOMRSOLSGNFJ-AUWJEWJLSA-N	WSPOMRSOLSGNFJ	CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2	CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2	chlorprothixene	['chlorprothixene', '113-59-7', 'Taractan', 'Chlorprothixen', 'Truxal', 'Clorprotixeno', 'Iaractan', 'Rentovet', 'Traquilan', 'Trictal', 'Vetacalm', 'Paxyl', 'Truxil', 'Chlorprothixenum', 'Chlorprotixen', 'Chlothixen', 'Chlorprotixene', 'Clorprotisene', 'Truxaletten', '(Z)-chlorprothixene', 'Tactaran', 'Tardan', 'N-714', 'Tarasan', 'Ro 4-0403', 'MK 184', 'N 714C', 'Ro-4-0403', 'cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene', '(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene', 'UNII-9S7OD60EWP', 'N 714', '9S7OD60EWP', 'Chlorprotixine', 'NSC-18720', 'Clorprotixeno [INN-Spanish]', 'Chlorprothixenum [INN-Latin]', 'Chloroprothixene', 'CHEBI:50931', 'HSDB 2808', '(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', '(Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'cis-Chlorprothixene', 'EINECS 204-032-8', 'alpha-Chlorprothixene', 'NSC 18720', 'Ro-40403', 'CHEMBL908', 'N-714RO 4-0403', 'DTXSID4022810', '(Z)-2-Chloro-N,N-dimethylthioxanthene-delta(sup 9,gamma)-propylamine', '{3-[(9Z)-2-CHLORO-9H-THIOXANTHEN-9-YLIDENE]PROPYL}DIMETHYLAMINE', 'NSC18720', 'Chlorprothixene [USAN:USP:INN:BAN:JAN]', 'Clorprotixeno (INN-Spanish)', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (Z)-', 'Chlorprothixenum (INN-Latin)', 'CHLORPROTHIXENE (MART.)', 'CHLORPROTHIXENE [MART.]', 'Clorprotisene [DCIT]', 'Cloxan', 'Thioxanthene-delta9,gamma-propylamine, 2-chloro-N,N-dimethyl-, (Z)-', 'Thioxanthene-delta(sup 9),gamma-propylamine, 2-chloro-N,N-dimethyl-, (Z)-', '.alpha.-Chlorprothixene', 'Taractan (TN)', 'Chlorprothixene (USAN:USP:INN:BAN:JAN)', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'CHEBI:3651', 'DTXCID102810', 'clorprotixene', '[3-(2-CHLORO-9H-THIOXANTHEN-9-YLIDENE)PROPYL]DIMETHYLAMINE', '3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine', '3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'Chlorprothixene (JAN/USAN/INN)', 'Chlorprothixene,(S)', 'NSC56379', 'Prestwick2_000348', 'CHLORPROTHIXENE [MI]', 'SCHEMBL94235', 'SCHEMBL94236', 'CHLORPROTHIXENE [INN]', 'CHLORPROTHIXENE [JAN]', '(Z)-3-(2-Chlorothioxanthen-9-ylidene)-NN-dimethylpropylamine', 'MLS000768404', 'CHLORPROTHIXENE [HSDB]', 'CHLORPROTHIXENE [USAN]', 'CHLORPROTHIXENE [VANDF]', '2-Chloro-9-[3-(dimethylamino)propylidene]thioxanthene', 'CHLORPROTHIXENE [WHO-DD]', 'GTPL11976', '2-Chloro-N, .gamma.-propylamine', 'WSPOMRSOLSGNFJ-AUWJEWJLSA-N', '2-Chloro-9-[.omega.-(dimethylamino)propylidene]thioxanthene', 'HMS2788N19', 'HMS3884C10', '{3-[2-Chloro-thioxanthen-(9Z)-ylidene]-propyl}-dimethyl-amine', '1-Propanamine,N-dimethyl-, (Z)-', 'HY-B0274', 'BDBM50240514', 'CCG-36988', 'CHLORPROTHIXENE [ORANGE BOOK]', 'MFCD00869180', 'PDSP1_001124', 'PDSP2_001108', 's1771', '(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (3Z)-', 'AKOS005065593', 'DB01239', 'KS-5102', 'NCGC00166133-01', 'SMR000431796', '(Z)-2-Chloro-N,(sup.gamma.)-propylamine', 'C3505', 'NS00010434', 'Chlorprothixene 100 microg/mL in Acetonitrile', 'C07953', 'D00790', 'EN300-119498', 'WLN: T C666 BS IYJ FG IU3N1 & 1', 'EN300-1273049', 'J-002997', 'BRD-K36207157-001-09-6', 'BRD-K81091703-003-01-0', 'Q63395672', 'Thioxanthene-.delta.(sup 9), 2-chloro-N,N-dimethyl-', '(Z)-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene', 'Thioxanthene-.DELTA.9, 2-chloro-N,N-dimethyl-, (Z)-', 'Z2315576239', '(alpha-2-chloro-9-omega-dimethylamino-propylamine)thioxanthene', '2-CHLORO-9-(3-(DIMETHYLAMINO)PROPYLIDENE)-THIOXANTHENE', '2-CHLORO-9-(OMEGA-DI-METHYLAMINOPROPYLIDENE)THIOXANTHENE', '(.alpha.-2-Chloro-9-.omega.-dimethylamino-propylamine)thioxanthene', '2-CHLORO-N,N-DIMETHYL-3-THIOXANTHEN-9-YLIDENEPROPYLAMINE', 'ALPHA-2-CHLORO-10-(3-DIMETHYLAMINOPROPYLIDENE)-THIAXANTHENE', 'TRANS-2-CHLORO-9-(3-DIMETHYLAMINOPROPYLIDENE)THIAXANTHENE', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine', '2-CHLORO-N,N-DIMETHYLTHIOXANTHENE-DELTA(SUP 9), GAMMA-PROPYLAMINE', '(Z)-2-CHLORO-N,N-DIMETHYLTHIOXANTHENE-.DELTA.(SUP 9,.GAMMA.)-PROPYLAMINE', 'THIOXANTHENE-DELTA(9,GAMMA)-PROPYLAMINE, 2-CHLORO-N,N-DIMETHYL-, (Z)-', 'THIOXANTHENE-DELTA(SUP 9), GAMMA-PROPYLAMINE, 2-CHLORO-N,N-DIMETHYL-', 'STK545163', 'chlorprothixene', 'Chlorprothixene', '113-59-7']	315.084848	4.862560000000004	positive	mcebio	pluskal_mce_1D2_N11_id
WTARULDDTDQWMU-IUCAKERBSA-N	WTARULDDTDQWMU	C=C1CCC2CC1C2(C)C	C=C1CC[C@H]2C[C@@H]1C2(C)C	(-)-beta-Pinene	['(-)-beta-Pinene', '18172-67-3', '(-)-nopinene', '(-)-b-Pinene', '(1S)-(-)-beta-Pinene', '(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane', 'Nopinene', 'Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-', '(-)-Pin-2(10)-ene', '4MS8VHZ1HJ', 'AFN153A7SU', 'Pseudopinen', 'Terebenthene', 'Nopinen', '(-)-2(10)-Pinene', 'FEMA No. 2903', '(-)-(1S,5S)-beta-pinene', '(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane', 'DTXSID1041184', 'CHEBI:28359', '(1S,5S)-pin-2(10)-ene', 'Terbenthene', 'Rosemarel', 'Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-', 'l-beta-Pinene', 'beta-Pinene (natural)', 'UNII-4MS8VHZ1HJ', '(1S,5S)-6,6-dimethyl-2-methylene-norpinane', '(1S)-(-)-.beta.-Pinene', 'UNII-AFN153A7SU', 'HSDB 5615', '(1S,5S)-2(10)-Pinene', 'Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-, (1S)-', 'Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-', '6,6-Dimethyl-2-methylenenorpinane', '(1S,5S)-6,6-DIMETHYL-2-METHYLENEBICYCLO(3.1.1)HEPTANE', 'CCRIS 3201', 'EINECS 204-872-5', 'EINECS 245-424-9', 'Laevo-b-pinene', 'MFCD00001345', 'NSC 21447', 'PC-600', '(s)-beta-pinene', 'L-b-Pinene', '(-)-beta-piene', 'EINECS 242-060-2', 'AI3-24483', '(1S)-beta-Pinene', '2,2,6-Trimethylbicyclo(3.1.1)hept-2-ene', 'beta-Pinene: Nopinene', '(-)- beta -Pinene', 'beta-Pinene, (-)-', '(?)-|A-Pinene', '6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane', '(1S,5S)-beta-pinene', '(1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane', 'BETA-PINENE [FCC]', 'EC 242-060-2', 'BETA-PINENE [HSDB]', '(-)-beta-Pinene, 99%', '.BETA.-PINENE, L-', '1S,5S-(-)-beta-Pinene', '(1S)-6,6-DIMETHYL-2-METHYLENEBICYCLO(3.1.1)HEPTANE', '.BETA.-PINENE [MI]', '(1S)-(-)-?-Pinene', '.BETA.-PINENE [FHFI]', '.BETA.-PINENE-(-)', '(1S)-.BETA.-PINENE', '(-)-beta-Pinene, >=99%', 'CHEMBL3184774', 'DTXCID9021184', '(+/-)-.BETA.-PINENE', 'HY-N0550', '(1S)-(-)-.BETA-PINENE', 'Tox21_301162', '.BETA.-PINENE, (+/-)-', '(-)-(1S)-.BETA.-PINENE', '(-)-beta-Pinene, analytical standard', '(1S)-(-)-pin-2(10)-ene', 'AKOS006342971', 'LMPR0102120013', 'NCGC00248311-01', 'NCGC00255060-01', '(-)-(1S,5S)-.BETA.-PINENE', 'FEMA NO. 2903, (-)-', '(-)-beta-Pinene, >=97%, FCC, FG', '(1S,5S)-6,6-Dimethyl-2-methylenebicyclo', '1ST005057', 'CAS-18172-67-3', 'CS-0009078', 'NS00094639', 'S6275', 'C06307', 'E79173', 'EN300-303399', '(1S)-beta-Pinene 2000 microg/mL in Acetonitrile', 'W-107806', 'Q27103655', 'Z1201618602', '(-)-beta-Pinene, primary pharmaceutical reference standard', 'B-pinene', '(1S,5S)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane', '(-)--pinene', 'PINENE, BETA', 'Pin-2(10)-ene', 'NSC-21447', 'NSC-59190', 'laevo-beta-Pinene', 'NSC-406265', '(1S)-(1)-b-Pinene', 'bicyclo(3.1.1)heptane,6.6-dimethyl-2-methylene 1.(1S)', 'β-Pinene', '(-)-β-Pinene', '(-)-beta-Pinene', 'β-Pinene', '18172-67-3']	136.125201	2.9987000000000013	missing	mcebio	pluskal_mce_1D2_N11_id
NYHNVHGFPZAZGA-UHFFFAOYSA-N	NYHNVHGFPZAZGA	CCCCC(O)C(=O)O	CCCCC(O)C(=O)O	2-Hydroxyhexanoic acid	['2-Hydroxyhexanoic acid', '6064-63-7', '2-hydroxycaproic acid', 'DL-2-Hydroxycaproic acid', 'DL-2-Hydroxyhexanoic acid', 'DL-alpha-Hydroxycaproic acid', '2-hydroxy-hexanoic acid', 'Hydroxyhexanoate', 'DL-2-hydroxy caproic acid', 'Hydroxycaproic acid', 'MFCD00004584', 'L58MR7E927', 'NSC-227903', 'Hexanoic acid, hydroxy-', '2-Hydroxy caproic acid', 'Dl-alpha-hydroxycaproicacid', 'Hexanoic acid, 2-hydroxy-', 'Hydroxycaproate', 'DL-Hydroxycaproate', 'Hydroxy-n-caproate', 'Hydroxyhexanoic acid', 'EINECS 227-991-4', 'NSC227903', '2-Hydroxyhexanoicacid', 'DL-2-Hydroxycaproate', 'DL-2-Hydroxyhexanoate', 'DL-Hydroxycaproic acid', 'Hydroxy-n-caproic acid', 'alpha-hydroxycaproic acid', 'alpha-hydroxy caproic acid', '2-hydroxy-L-hexanoic acid', 'bmse000571', 'SCHEMBL28555', 'UNII-L58MR7E927', '(RS)-2-hydroxy-hexanoic acid', '2-Hydroxyhexanoic acid, 98%', 'CHEBI:86542', 'Dl-alpha-hydroxycaproic acid,95', 'DTXSID90863686', 'CS-M0542', 'BBL100513', 'GEO-01510', 'LMFA01050011', 's3323', 'STL554307', 'AKOS005254527', 'DL-.ALPHA.-HYDROXYCAPROIC ACID', '(+/-)-2-HYDROXYCAPROIC ACID', 'NSC 227903', 'SB85065', 'dl-2-Hydroxyhexanoic acidHydroxyhexanoate', '2-HYDROXYCAPROIC ACID, (+/-)-', 'HY-75954', 'LS-13182', 'PD054545', 'DB-229778', 'DB-393274', 'dl-2-Hydroxyhexanoic acidHydroxyhexanoic acid', 'NS00014674', 'C11377', 'EN300-183205', 'W-200457', 'Q27159229', 'TERT-BUTYLN-(4-BROMO-2-METHYLPHENYL)CARBAMATE', 'Z803065156', '2-Hydroxyhexanoate', 'Hexanoic acid, 2-hydroxy-, (2R)-', 'a-hydroxycaproic acid', '(+/-)-2-hydroxyhexanoic acid', 'FT-0625391', 'FT-0693404', '2-Hydroxyhexanoic acid', '2-Hydroxyhexanoic acid', '6064-63-7']	132.078644	0.6221	negative	mcebio	pluskal_mce_1D2_N11_id
DJWYOLJPSHDSAL-ROUUACIJSA-N	DJWYOLJPSHDSAL	CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	pantethine	"['pantethine', 'D-Pantethine', '16816-67-4', 'Pantomin', 'Pantetina', 'Pantethine [JAN]', 'Bis(pantothenamidoethyl) disulfide', 'D-Bis(N-pantothenyl-beta-aminoethyl) disulfide', '(2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide', 'D-Bis(N-pantothenyl-2-aminoethyl)-disulfide', 'DTXSID9046815', 'Lipodel', 'Pantosin', 'CHEBI:31959', '7K81IL792L', 'NSC-759269', 'NCGC00181028-01', 'LBF disulfide', '(2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide', ""(R-(R*,R*))-N,N'-(Dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)"", 'Pantosin (TN)', ""(2R,2'R)-N,N'-(((Disulfanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(3-oxopropane-3,1-diyl))bis(2,4-dihydroxy-3,3-dimethylbutanamide)"", '644967-47-5', ""Butanamide, N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, (2R,2'R)-"", 'D-Pantethine;LBF disulfide', 'EINECS 240-842-8', 'UNII-7K81IL792L', ""BUTANAMIDE, N,N'-(DITHIOBIS(2,1-ETHANEDIYLIMINO(3-OXO-3,1-PROPANEDIYL)))BIS(2,4-DIHYDROXY-3,3-DIMETHYL-, (2R,2'R)-"", 'PANTETHINE [MI]', 'PANTETHINE [INCI]', 'PANTETHINE [MART.]', 'PANTETHINE [WHO-DD]', 'MLS004734407', 'SCHEMBL1650348', 'CHEMBL2104786', 'D-Pantethine, analytical standard', 'DTXCID901473899', 'HY-B1028', 'Tox21_112678', 'MFCD07357234', 's5220', 'AKOS015898599', 'CCG-270026', 'CS-4546', 'DB11190', 'GS-6223', 'NSC 759269', 'NCGC00181028-02', ""Butanamide, N,N'-(dithiobis(2,1-ethanediylimino(3-oxo-3,1-propanediyl)))bis(2- ,4-dihydroxy-3,3-dimethyl-"", ""Butyramide, N,N'-(dithiobis(ethyleneiminocarbonylethylene))bis(2,4-dihydroxy-3,3-dimethyl-, D-(+)-"", ""N,N'-(Dithiobis(2,1-ethanediylimino(3-oxo-3,1-propanediyl)))bis(2- ,4-dihydroxy-3,3-dimethylbutanamide"", 'SMR001825140', 'CAS-16816-67-4', 'H10620', 'EN300-7388187', 'Q228762', 'D-BIS(N-PANTOTHENYL-2-AMINOETHYL)-DISULPHIDE', 'J-010433', '(2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dimethyl-butanamide', ""(2R,2'R)-N,N'-{disulfanediylbis[ethane-2,1-diylimino(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide)"", ""N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethylbutanamide]"", 'N-[2-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide', ""Rel-(2R,2'R)-N,N'-(((disulfanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(3-oxopropane-3,1-diyl))bis(2,4-dihydroxy-3,3-dimethylbutanamide)"", 'Bis-pantethine', 'D-Pantomin', 'Pantethine Liquid', 'Pantethine 50 G', 'Pantethine 80%', 'Pantethine 50% granule', 'Pantethine(50% granula)', 'D-Pantethine; LBF disulfide', 'pantethine', 'Pantethine', '16816-67-4']"	554.244406	-1.628399999999993	both	mcebio	pluskal_mce_1D2_N12_id
JFNKIJKRXKPQCC-UHFFFAOYSA-N	JFNKIJKRXKPQCC	CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1	CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1	688309-70-8	"['688309-70-8', 'BX430', 'BX 430', '1-(2,6-dibromo-4-isopropylphenyl)-3-(pyridin-3-yl)urea', '1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea', 'CHEMBL1532400', ""N-[2,6-Dibromo-4-(1-methylethyl)phenyl]-N'-3-pyridinyl-urea"", '1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-urea', '3-(2,6-DIBROMO-4-ISOPROPYLPHENYL)-1-(PYRIDIN-3-YL)UREA', 'Oprea1_339129', 'MLS001181729', 'GTPL9543', 'HMS2869E11', 'BDBM50506159', 'BX-430', 'BX430?', 'CCG-46449', 'MFCD02678819', 'AKOS027470203', 'AS-16980', 'BX430, >=98% (HPLC)', 'SMR000567463', 'HY-110237', 'CS-0033101', 'S0758', 'D81403', 'SR-01000636147-1', '1-(2,6-dibromo-4-isopropyl-phenyl)-3-(3-pyridyl)urea', 'P73', ""N-[2,6-Dibromo-4-(1-methylethyl)phenyl]-N'-(3-pyridinyl)urea"", '688309-70-8', 'BX430', '688309-70-8']"	410.958186	4.5580700000000025	both	mcebio	pluskal_mce_1D2_N12_id
KEMQGTRYUADPNZ-UHFFFAOYSA-N	KEMQGTRYUADPNZ	CCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCC(=O)O	HEPTADECANOIC ACID	"['HEPTADECANOIC ACID', '506-12-7', 'Margaric acid', 'n-Heptadecanoic acid', 'Margarinic acid', 'n-Heptadecylic acid', 'n-Heptadecoic acid', 'Heptadecylic acid', 'NSC 3743', 'C17:0', 'Normal-heptadecanoic acid', 'MFCD00002751', '68424-37-3', 'V987Y9OZ8L', 'CHEBI:32365', 'margarinate', 'margaroate', 'NSC-3743', 'n-heptadecoate', 'n-heptadecylate', '63399-94-0', 'EINECS 208-027-1', 'BRN 1781004', 'UNII-V987Y9OZ8L', 'Margarinsaeure', ""margaric'acid"", 'margaroic acid', 'Daturinic acid', 'Daturic acid', 'heptadecoic acid', 'AI3-36481', 'Heptadecanoic acic', 'X90', 'EINECS 270-298-7', 'Normal-heptadecanoate', 'heptadecans&#xe4;ure', 'Lead(2+) heptadecanoate', 'Heptadecanoic acid, 98%', 'DSSTox_CID_1596', 'EC 270-298-7', 'MARGARIC ACID [MI]', 'SCHEMBL5941', 'DSSTox_RID_78651', 'DSSTox_GSID_28306', 'Heptadecanoic acid, >=98%', '4-02-00-01193 (Beilstein Handbook Reference)', 'WLN: QV16', 'CH3-[CH2]15-COOH', 'CHEMBL1172910', 'DTXSID5021596', 'FA 17:0a', 'AMY5932', 'NSC3743', 'EINECS 264-123-3', 'EINECS 266-928-5', 'Tox21_202550', 'BBL013181', 'LMFA01010017', 's3336', 'STL163960', 'AKOS005716689', 'CS-W004284', 'FA 17:0', 'HY-W004284', 'NSC 122836', 'NCGC00260099-01', 'AS-57021', 'BP-27918', 'BP-30092', 'SY010570', 'SDA 19-005-00', 'CAS-67701-03-5', 'H0019', 'NS00019727', 'EN300-19173', 'EC 266-928-5', 'H10748', 'A871505', 'Q902204', '8EBAABCC-09B2-43FB-945D-A70E5905BFBE', 'Z104473032', 'HEPTADECANOIC-D33 ACID', '352431-41-5', 'FT-0628169', 'HEPTADECANOIC ACID', 'Heptadecanoic acid', '506-12-7']"	270.25588	5.9424000000000055	missing	mcebio	pluskal_mce_1D2_N12_id
AXRYRYVKAWYZBR-GASGPIRDSA-N	AXRYRYVKAWYZBR	COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C	COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	Atazanavir	"['Atazanavir', '198904-31-3', 'Latazanavir', 'Zrivada', 'Reyataz', 'BMS-232632', 'atazanavirum', 'CGP 73547', 'CGP-73547', 'HSDB 7339', 'UNII-QZU4H47A3S', 'ATV', 'QZU4H47A3S', 'Atazanavir (INN)', 'BMS 232632', 'DTXSID9048691', 'CHEBI:37924', 'Reyataz (TN)', 'CHEMBL1163', 'methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'DTXCID5028617', 'NCGC00182552-01', 'ATAZANAVIR [INN]', 'Atazanavir [INN:BAN]', '1,14-Dimethyl (3S,8S,9S,12S)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate', '2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-', '2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*))-', 'DR7', ""methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate"", 'methyl N-[1-[2-[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'Atazanavir Base', 'DIMETHYL (3S,8S,9S,12S)-9-BENZYL-3,12,DI-TERT-BUTYL-8-HYDROXY-4,11-DIOXO-6-(P-2-PYRIDYLBENZYL)-2,5,6,10,13-PENTAAZATETRADECANEDIOATE', 'dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate', 'methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate', 'methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'CAS-198904-31-3', '2aqu', 'Reyataz(TM) (*1:1 sulfate*)', '(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER', 'dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-(4-(2-pyridyl)benzyl)-2,5,6,10,13-pentaazatetradecanedioate', 'ATAZANAVIR [MI]', '3,4-Dinitrobenzylalcohol', 'ATAZANAVIR [HSDB]', 'ATAZANAVIR [VANDF]', 'ATV & AAG', 'ATV & HSA', 'ATAZANAVIR [WHO-DD]', 'SCHEMBL41696', 'ATAZANAVIR,BISULFATESALT', 'Atazanavir, >=98% (HPLC)', 'BDBM13934', 'GTPL11138', 'J05AE08', 'AXRYRYVKAWYZBR-GASGPIRDSA-N', 'HMS2089P22', 'AMY31160', 'Tox21_113081', 'MFCD08435966', 'Atazanavir & alpha1-acid glycoprotein', 'AKOS025396423', 'Tox21_113081_1', 'CCG-270390', 'CS-0945', 'DB01072', 'NCGC00182552-02', 'NCGC00182552-03', 'NCGC00182552-14', '(2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide', '3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-2,5,6,10,13-pentaazatetradecanedioic acid dimethyl ester', 'BS-16315', 'HY-17367', 'methyl ((5S,8S,9S,14S)-8-benzyl-5-(tert-butyl)-9-hydroxy-15,15-dimethyl-3,6,13-trioxo-11-(4-(pyridin-2-yl)benzyl)-2-oxa-4,7,11,12-tetraazahexadecan-14-yl)carbamate', 'NS00000470', 'S4662', 'A25022', 'D07471', 'AB01274792-01', 'AB01274792-02', 'AB01274792-03', 'AB01274792_04', 'EN300-20600002', 'Q423467', 'SR-01000930924', 'J-519602', 'SR-01000930924-2', 'Z1258932192', '6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER', '(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5,', '2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-', '2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID, 3-12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-((-4-(2-PYRIDINYL)PHENYL)METHYL)-, DIMETHYL ESTER, (3S,8S,9S,12S)-', 'Atazanavir;(2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide', 'methyl [(1S,4S,5S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,7,8,11-tetraazatetradec-1-yl]carbamate (non-preferred name)', 'methyl N-[(1S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenyl-butan-2-yl]carbamoyl]-2,2-dimethyl-propyl]carbamate', ""methyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-4-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethyl-N''-{[4-(pyridin-2-yl)phenyl]methyl}butanehydrazido]-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate"", 'Methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]ami', '(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER', 'ACT06755', '229975-97-7', 'Atazanavir (sulfate)', 'Atazanavir sulfate', 'Atazanavir sulphate', 'BMS-232632-05', 'Atazanavir sulfate [USAN]', 'Atazor', 'Atazanavir so4', 'BMS-232632 sulfate', '4MT4VIE29P', '229975-97-7 (sulfate)', 'NSC-742546', '2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-, sulfate (1:1) (salt)', '2,5,6,10,13-Pentaazatetradecanedioic acid, 3-12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((-4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-, sulfate (1:1) (salt)', 'Dimethyl (3S,8S,9S,12S)-9-benzyl-3,12,di-tert-butyl-8-hydroxy-4,11-dioxo-6-(p-2-pyridylbenzyl)-2,5,6,10,13-pentaazatetradecanedioate, sulfate (1:1) (salt)', 'CHEBI:31243', 'SMR002544693', 'Atazanavir Bisulfate Salt', 'UNII-4MT4VIE29P', 'Atazanavir sulfate (BMS-232632-05)', 'ulfuric acid', 'Atazanaviri sulfas', 'MLS003915641', 'MLS006010199', 'SCHEMBL341700', 'ATAZANAVIR SO4 [VANDF]', 'ATAZANAVIR SULFATE [MI]', 'Atazanavir sulfate (JAN/USAN)', 'ATAZANAVIR SULFATE [JAN]', 'CHEMBL1200678', 'BMS-232632-05, Reyataz', 'DTXSID401017206', 'ATAZANAVIR SULFATE [MART.]', 'AMY36999', 'ATAZANAVIR SULFATE [USP-RS]', 'ATAZANAVIR SULFATE [WHO-DD]', 'ATAZANAVIR SULFATE [WHO-IP]', 'EX-A4010', 'methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;sulfuric acid', 'HY-17367A', 'MFCD08067748', 's1457', 'AKOS016000176', 'ATAZANAVIR SULPHATE [EMA EPAR]', 'CCG-270493', 'CS-1890', 'NSC 742546', 'ATAZANAVIR SULFATE [ORANGE BOOK]', 'ATAZANAVIR SULFATE [EP MONOGRAPH]', 'AS-14954', 'ATAZANAVIRI SULFAS [WHO-IP LATIN]', 'EVOTAZ COMPONENT ATAZANAVIR SULFATE', 'methyl ((5S,10S,11S,14S)-11-benzyl-5-(tert-butyl)-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-8-(4-(pyridin-2-yl)benzyl)-2-oxa-4,7,8,12-tetraazahexadecan-14-yl)carbamate sulfate', 'ATAZANAVIR SULFATE COMPONENT OF EVOTAZ', 'SW220258-1', 'D01276', 'A816475', 'J-014934', '3-AMINO-3-(3-BENZYLOXY-PHENYL)-PROPIONICACID', 'Q27114238', '2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID, 3-12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-((-4-(2-PYRIDINYL)PHENYL)METHYL)-, DIMETHYL ESTER, (3S,8S,9S,12S)-, SULPHATE (1:1) (SALT)', 'DIMETHYL (3S,8S,9S,12S)-9-BENZYL-3,12,DI-TERT-BUTYL-8-HYDROXY-4,11-DIOXO-6-(P-2-PYRIDYLBENZYL)-2,5,6,10,13-PENTAAZATETRADECANEDIOATE, SULPHATE (1:1) (SALT)', 'DIMETHYL (3S,8S,9S,12S)-9-BENZYL-3,12-DI-TERT-BUTYL-8-HYDROXY-4,11-DIOXO-6-((4-(PYRIDIN-2-YL)PHENYL)METHYL)-2,5,6,10,13-PENTAAZATETRADECANEDIOATE MONOSULFATE', 'methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[(4-phenylphenyl)methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate; sulfuric acid;Atazanavir sulfate', 'methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;s', 'Atazanavir', 'Atazanavir (sulfate)', '229975-97-7']"	704.389748	3.7221600000000015	both	mcebio	pluskal_mce_1D2_N12_id
KMSKQZKKOZQFFG-YXRRJAAWSA-N	KMSKQZKKOZQFFG	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(OC4CCCCO4)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O	pirarubicin	"['pirarubicin', 'Theprubicin', '72496-41-4', 'THP-ADM', 'Adriamycin, tetrahydropyranyl', ""4'-O-Tetrahydropyranyladriamycin"", 'DTXSID2046755', 'D58G680W0G', 'THP-adriamycin', 'DTXCID0026755', 'Pirarubicina', 'Pirarubicine', 'Pirarubicinum', 'THP-doxorubicin', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S,10S)-10-(((2R,4S,5S,6S)-4-Amino-6-methyl-5-(((R)-tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', 'CAS-72496-41-4', 'Pirarubicine [French]', 'Pirarubicinum [Latin]', ""4'-O-Tetrahydropyranyldoxorubicin"", 'Pirarubicina [Spanish]', 'Pirarubicin [INN:JAN]', ""(2''R)-4'-O-Tetrahydropyranyladriamycin"", 'UNII-D58G680W0G', 'NCGC00167982-01', '1609RB', 'PIRARUBICIN [MI]', 'PIRARUBICIN [INN]', 'PIRARUBICIN [JAN]', 'SCHEMBL8323', 'PIRARUBICIN [MART.]', 'PIRARUBICIN [WHO-DD]', 'CHEMBL2354444', 'CHEBI:94770', 'Tox21_112602', 's1393', 'AKOS024464743', 'Tox21_112602_1', 'CCG-270279', 'DB11616', 'NCGC00344543-01', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-4-O-(tetrahydro-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-', 'HY-13725', 'SW219079-1', 'BRD-K83794624-001-01-7', '(7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-6-methyl-5-[[(2R)-2-oxanyl]oxy]-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S,10S)-10-((3-AMINO-2,3,6-TRIDEOXY-4-O-(2R-TETRAHYDRO-2H-PYRAN-2-YL)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-8-GLYCOLOYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-5,12-NAPHTHACENEDIONE', '(8S,10S)-10-((3-Amino-2,3,6-trideoxy-4-O-(2R-tetrahydro-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', '95343-20-7', 'Pirarubicin (Hydrochloride)', 'Pirarubicin hydrochloride', 'E7V83174BE', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', 'Pirarubicin HCl', 'Pinorubin', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2S)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione,hydrochloride', '5,12-Naphthacenedione,10-[[3-amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S,10S)-', 'Pirarubicin(THP)', 'Pirarubicinhydrochloride', 'NSC-333054', 'THP-adriamycin hydrochloride', 'SCHEMBL99651', 'UNII-E7V83174BE', 'THEPRUBICIN HYDROCHLORIDE', 'NIOSH/QI9339500', 'HY-13725A', 'PIRARUBICIN HYDROCHLORIDE [MI]', 'CS-3244', '5,12-Naphthacenedione, 7,8,9,10-tetrahydro-10-((3-amino-2,3,6-trideoxy-4-O-(tetrahydro-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-8-(hydroxyacetyl)-1-methoxy-6,8,11-trihydroxy-, hydrochloride, (8S-(8-alpha,10-alpha-(S*)))-', 'MS-31030', 'PIRARUBICIN HYDROCHLORIDE [WHO-DD]', 'QI93395000', ""4'-O-Tetrahydropyranyladriamycin hydrochloride"", 'A922517', 'Q27276981', ""(2''-R)-4'-O-Tetrahydropyranyladriamycin monohydrochloride"", '5,12-Naphthacenedione, 7,8,9,10-tetrahydro-10-((3-amino-2,3,6-trideoxy-4-O-(tetrahydro-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-8-glycoloyl-1-methoxy-6,8,11-trihydroxy-, hydrochloride, (8S-cis)-', 'THP Hydrochloride', 'pirarubicin', 'Pirarubicin (Hydrochloride)', '95343-20-7']"	627.231576	-0.1632899999999981	positive	mcebio	pluskal_mce_1D2_N12_id
HCRKCZRJWPKOAR-JTQLQIEISA-N	HCRKCZRJWPKOAR	CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2	CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2	Brinzolamide	['Brinzolamide', '138890-62-7', 'Azopt', 'AL-4862', 'AL 4862', 'CHEBI:3176', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide', 'DTXSID6045531', 'MFCD08067749', '138890-50-3', 'NSC-760050', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide', '(R)-4-(Ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno(3,2-e)-1,2-thiazine-6-sulfonamide 1,1-dioxide', '2H-Thieno(3,2-e)-1,2-thiazine-6-sulfonamide, 4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-, 1,1-dioxide, (R)-', 'DTXCID4025531', 'AZARGA COMPONENT BRINZOLAMIDE', '9451Z89515', 'SIMBRINZA COMPONENT BRINZOLAMIDE', '(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE', '(R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide', '2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide, 4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-, 1,1-dioxide, (4R)-', 'BRINZOLAMIDE COMPONENT OF AZARGA', 'BRINZOLAMIDE COMPONENT OF SIMBRINZA', 'Brinzolamide [USAN]', 'BRINZOLAMIDE (MART.)', 'BRINZOLAMIDE [MART.]', 'BZ1', 'BRINZOLAMIDE (USP-RS)', 'BRINZOLAMIDE [USP-RS]', 'BRINZOLAMIDE (USP IMPURITY)', 'BRINZOLAMIDE [USP IMPURITY]', 'BRINZOLAMIDE (USP MONOGRAPH)', 'BRINZOLAMIDE [USP MONOGRAPH]', '(4R)-4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide', 'Brinzolamide (BRZ)', 'Azopt (TN)', 'brinzolamidum', 'Brinzolamida', 'Brinzolamide (JAN/USP/INN)', '3znc', 'NCGC00016979-01', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno(3,2-e)(1,2)thiazine-6-sulfonamide 1,1-dioxide', 'Brinzolamide [USAN:USP:INN:BAN]', 'UNII-9451Z89515', '(R)-4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno(3,2-e)-1,2-thiazine-6-sulfonamide', 'Brinzolamide- Bio-X', 'CAS-138890-62-7', 'Prestwick0_000365', 'Prestwick1_000365', 'Prestwick2_000365', 'Prestwick3_000365', 'BRINZOLAMIDE [MI]', 'BRINZOLAMIDE [INN]', 'BRINZOLAMIDE [JAN]', 'BRINZOLAMIDE [VANDF]', 'SCHEMBL24636', 'BSPBio_000489', 'MLS002153787', 'BIDD:GT0039', 'BRINZOLAMIDE [WHO-DD]', 'SPBio_002410', 'AMY372', 'BPBio1_000539', 'CHEMBL220491', 'GTPL6797', 'BRINZOLAMIDE [EMA EPAR]', 'BDBM10885', 'Brinzolamide, >=98% (HPLC)', 'S01EC04', 'HCRKCZRJWPKOAR-JTQLQIEISA-N', 'BRINZOLAMIDE [ORANGE BOOK]', 'HMS1569I11', 'HMS2096I11', 'HMS2234K06', 'HMS3713I11', 'HMS3885I11', 'BCP22330', 'HY-B0588', 'Tox21_110722', 'AL4862', 's3178', 'AKOS005145708', 'Tox21_110722_1', 'AC-5277', 'CCG-220365', 'CCG-222516', 'DB01194', 'NSC 760050', 'NCGC00179542-03', 'NCGC00179542-09', 'NCGC00179542-10', 'AS-35084', 'BB164262', 'SMR001233169', 'AB00513824', 'B4258', 'NS00009895', 'SW197152-3', 'C07760', 'D00652', 'AB00513824_06', 'EN300-7404820', 'Q411517', 'SR-01000838832', 'Q-200751', 'SR-01000838832-2', 'BRD-K74913225-001-03-3', 'Brinzolamide, United States Pharmacopeia (USP) Reference Standard', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1,2]thiazine-6-sulfonamide', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide', '(4r)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide-1,1-dioxide', '(4R)-4-ethylamino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e]thiazine-6-sulfonamide', '(5R)-5-ethylamino-3-(3-methoxypropyl)-2,2-dioxo-2,9-dithia-3-azabicyclo[4.3.0]nona-1(6)7-diene-8-sulfonamide', '(5R)-5-Ethylamino-3-(3-methoxypropyl)-2,2-dioxo-2?6,9-dithia-3-azabicyclo[4.3.0]nona-7,10-diene-8-sulfonamide', '(R)- 4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide', '(R)-3,4-Dihydro-4-ethylamino-2-(3-methoxypropyl)-2H-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide', '(R)-4-(Ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno(3,2,e)-1,2-thiazine-6-sulfonamide  1,1-dioxide', '(R)-4-(Ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide', 'AL4862;AL 4862;AL-4862', 'Brinzolamide', 'Brinzolamide', '138890-62-7']	383.064334	-0.1838299999999985	both	mcebio	pluskal_mce_1D2_N12_id
YDDUMTOHNYZQPO-PSEXTPKNSA-N	YDDUMTOHNYZQPO	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@](OC(=O)/C=C/c2cc(O)c(O)cc2)(C(=O)O)C[C@@H](O)[C@H]1O	19870-46-3	['19870-46-3', '1,3-O-Dicaffeoylquinic acid', '1,3-Dicaffeoylquinic acid', '1,5-Dicaffeoylquinic acid', 'Cynarin', 'Dicaffeoylquininic acid', '1,3-di-O-Caffeoylquinic acid', '1,5-Dicaffeoylquinic-acid', 'Listrocol', '1,5-O-trans-dicaffeoylquinic acid', 'MFCD13196505', '251320-66-8', '(1S,3R,4R,5R)-1,3-bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-4,5-dihydroxycyclohexane-1-carboxylic acid', '(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexanecarboxylic acid', '1,3-O-Dicaffeoylquinicacid', '1,5-Dicaffeoylquinic acid?', '(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid', '1,5-DCQA', 'CHEMBL478574', 'SCHEMBL20886514', '(1S,3R,4R,5R)-1,3-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-4,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID', 'HY-N1412', 'BDBM50455379', 's9512', 'AKOS016011057', 'CS-6268', '(1S,3R,4R,5R)-1,3-Bis[3-(3,4-dihydroxyphenyl)acryloyloxy]-4,5-dihydroxycyclohexanecarboxylic acid', '1ST40231', 'AC-34182', 'AS-74956', '1,5-Dicaffeoylquinic acid, >=98% (HPLC)', '1,5-Dicaffeoylquinic acid, analytical standard', 'F21510', 'BRD-K53083666-001-01-0', 'Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)-', 'Plemocil', '1,5-di-O-Caffeoylquinic acid', '1,3-Dicaffeoyl quinic acid', '1,3-O-Dicaffeoylquinic acid; 1,5-Dicaffeoylquinic acid', '19870-46-3', '1,3-Dicaffeoylquinic acid', '19870-46-3']	516.126776	-0.9294600000000008	both	mcebio	pluskal_mce_1D2_N12_id
KXNPVXPOPUZYGB-IOVMHBDKSA-N	KXNPVXPOPUZYGB	CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1	CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	argatroban	['argatroban', '74863-84-6', 'Argatroban anhydrous', 'MCI-9038', 'MD-805', 'Argipidine', '(2R,4R)-1-((2S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid', 'GN-1600', 'Argatroban Injection', 'CHEMBL1166', 'OCY3U280Y3', '(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid', '74863-84-6 (anhydrous)', 'DK-7419', 'Argatroban In Sodium Chloride', 'Argatroban [INN:JAN]', 'Argatrobanum', 'Argatrobanum [Latin]', '2-Piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-', '(2R,4R)-1-[(2S)-5-[(Aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic Acid', '121785-71-5', '(2R,4R)-4-methyl-1-(((3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonyl)-L-arginyl)piperidine-2-carboxylic acid', 'SMR000466348', 'SR-05000001529', 'DTXSID7046467', 'UNII-OCY3U280Y3', '(2R,4R)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid', '(2R,4R)-1-((2S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methy', 'ARGATROBAN [MI]', 'ARGATROBAN [INN]', 'ARGATROBAN [WHO-DD]', '(2R,4R)-4-Methyl-1-((S)-N(sup 2)-(((RS)-1,2,3,4-tetrahydro-3-methyl-8-quinolyl)sulfonyl)arginyl)pipecolic acid', '(2R,4R)-4-Methyl-1-[N-[(3-methyl-1,2,3,4-tetrahydro-8-quinolinyl)sulfonyl]-L-arginyl]-2-piperidinecarboxylic acid', 'MLS000759461', 'MLS001424093', 'MLS006010033', 'GTPL6385', 'SCHEMBL1145308', 'SCHEMBL20567702', 'CHEBI:94385', 'HSDB 8488', 'KXNPVXPOPUZYGB-IOVMHBDKSA-N', 'HMS2051N07', 'HMS2090L12', 'HMS3713D22', 'BCP06831', 'EX-A4276', 'HY-B0375', 'BDBM50038001', 's2069', 'AKOS015919612', 'CCG-100933', 'CCG-207885', 'DB00278', 'NC00183', 'NCGC00166413-01', 'NCGC00166413-03', '(2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid', '2-Piperidinecarboxylic acid, 1-((2S)-5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, (2R,4R)-', 'AS-14191', 'SMR004624627', 'C72625', 'AB00639932-04', 'AB01275532-01', 'AB01275532_02', 'EN300-19767223', 'SR-01000759392', 'J-500992', 'J-500996', 'SR-01000759392-4', 'SR-05000001529-1', 'SR-05000001529-2', 'BRD-A48261811-001-08-1', 'Q27074501', '-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid', '(2R,4R)-1-((2S)-5-guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline', '(2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid', '(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylic acid', '(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-pipe ridine-2-carboxylic acid', '(2R,4R)-1-[(2S)-5-(DIAMINOMETHYLIDENEAMINO)-2-[[(3R)-3-METHYL-1,2,3,4-TETRAHYDROQUINOLIN-8-YL]SULFONYLAMINO]PENTANOYL]-4-METHYL-PIPERIDINE-2-CARBOXYLIC ACID', '(2R,4R)-1-[(2S)-5-guanidino-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4R)-1-[(S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4R)-4-METHYL-1-(N (SUP 2)-((1,2,3,4-TETRAHYDRO-3-METHYL-8-QUINOLYL)SULFONYL)-L-ARGINYL)PIPECOLIC ACID', '(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2S,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[(2R,3S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid (Argatroban)', '2-PIPERIDINECARBOXYLIC ACID, 1-((2S)-5-((AMINOIMINOMETHYL)AMINO)-1-OXO-2-(((1,2,3,4-TETRAHYDRO-3-METHYL-8-QUINOLINYL)SULFONYL)AMINO)PENTYL)-4-METHYL-, (2R,4R)- ANHYDROUS', '141396-28-3', 'Argatroban (monohydrate)', 'Argatroban monohydrate', 'Argatroban hydrate', 'GN1600', 'Novastan', 'Acova', 'IY90U61Z3S', '(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate', '2-Piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, monohydrate', 'Argatroban [USAN]', '(2R,4R)-4-methyl-1-(((3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonyl)-L-arginyl)piperidine-2-carboxylic acid hydrate', 'UNII-IY90U61Z3S', 'Argatra', 'Exembol', 'Slonnon', 'Argatroban [USAN:INN:BAN:JAN]', 'Novastan (TN)', 'Argatroban (USP)', 'ARGATROBAN [VANDF]', 'ARGATROBAN [USP-RS]', 'Argatroban hydrate (JP17)', 'SCHEMBL3447908', 'ARGATROBAN [ORANGE BOOK]', 'ARGATROBAN HYDRATE [JAN]', 'HY-B0375A', 'MDI-805', 'ARGATROBAN [USP MONOGRAPH]', 'ARGATROBAN MONOHYDRATE [MI]', 'BCP09304', 'MFCD00895735', 'OM-805', 's5074', 'AKOS026673901', 'ARGATROBAN MONOHYDRATE [WHO-DD]', 'CCG-269893', 'CS-4257', '(2R,4R)-4-Methyl-1-(N(sup 2)-((1,2,3,4-tetrahydro-3-methyl-8-quinolyl)sulfonyl)-L-arginyl)pipecolic acid, monohydrate', '2-Piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)methyl-, monohydrate, (2R-((2S*),2-alpha,4-beta))-', 'D00181', 'EN300-1692909', 'Q-101034', 'Z3014475009', '(2R,4R)-1-((2S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid hydrate', '(2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid hydrate', '(2R,4R)-1-[(2S)-5-carbamimidamido-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate', '(2R,4R)-1-[N2-3-(methyl-1,2,3,4-tetrahydro-8-quinolinesulfonyl)-L-arginyl]-4-methyl-2-piperidinecarboxylic acid monohydrate', '(2R,4R)-4-METHYL-1-(N (SUP 2)-((1,2,3,4-TETRAHYDRO-3-METHYL-8-QUINOLYL)SULFONYL)-L-ARGINYL)PIPECOLIC ACID, MONOHYDRATE', '2-Piperidinecarboxylic acid, 1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, hydrate (1:1), (2R,4R)-', 'MD-805 (monohydrate); MCI-9038 (monohydrate); Argipidine (monohydrate)', 'argatroban', 'Argatroban (monohydrate)', '141396-28-3']	508.246789	0.1595700000000037	both	mcebio	pluskal_mce_1D2_N12_id
ZPMNHBXQOOVQJL-UHFFFAOYSA-N	ZPMNHBXQOOVQJL	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	Prucalopride	['Prucalopride', '179474-81-8', 'Motegrity', 'resotrans', '4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide', 'UNII-0A09IUW5TP', 'R093877', '0A09IUW5TP', '4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-7-benzofurancarboxamide', '4-Amino-5-chloro-N-(1-(3-methoxypropyl)piperidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide', 'DTXSID5057670', 'R-093877', 'CHEMBL117287', 'DTXCID2031459', '179474-81-8 (free base)', 'MFCD09837787', '4-amino-5-chloro-N-(1-(3-methoxypropyl)-4-piperidinyl)-2,3-dihydro-1-benzofuran-7-carboxamide', 'PRUCALOPRIDE (MART.)', 'PRUCALOPRIDE [MART.]', '4-Amino-5-chloro-2,3-dihydro-N-(1-(3-methoxypropyl)-4-piperidyl)-7-benzofurancarboxamide', '7-Benzofurancarboxamide, 4-amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-', 'prucalopridum', 'Prucaloprida', 'Prucalopride?', 'R-93877', 'Prucalopride [USAN:INN:BAN]', '4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidyl]-7-benzofurancarboxamide', 'PRUCALOPRIDE [MI]', 'Prucalopride (USAN/INN)', 'PRUCALOPRIDE [INN]', 'PRUCALOPRIDE [USAN]', 'SCHEMBL16952', 'GTPL243', 'PRUCALOPRIDE [WHO-DD]', 'PRUCALOPRIDE [EMA EPAR]', 'A06AX05', 'CHEBI:135552', 'BCPP000099', 'HMS3651F04', 'HMS3748M09', 'HMS3884P20', 'BCP02177', 'EX-A1333', 'Tox21_113885', 'BDBM50122872', 's2875', 'AKOS015951096', 'AM84628', 'CCG-268257', 'DB06480', 'PB31402', '4-amino-5-chloro-N-[1-(3-methoxypropyl)-4-piperidyl]-2,3-dihydrobenzofuran-7-carboxamide', 'NCGC00253867-01', 'NCGC00253867-02', 'AC-23945', 'AS-19549', 'HY-14151', 'SY097702', 'CAS-179474-81-8', 'NS00040685', 'P2467', 'SW219198-2', 'A25458', 'D09205', 'Q68484', 'EN300-7393093', 'L000891', 'SR-01000945275', 'SR-01000945275-1', '4-Amino-5+K445-chloro-2,3-dihydro-benzofuran-7-carboxylic acid [1-(3-methoxy-propyl)-piperidin-4-yl]-amide', '4-Amino-5-chloro-2,3-dihydro-benzofuran-7-carboxylic acid [1-(3-methoxy-propyl)-piperidin-4-yl]-amide', 'FT-0674128', 'Prucalopride', 'Prucalopride', '179474-81-8']	367.166269	1.1353600000000004	positive	mcebio	pluskal_mce_1D2_N12_id
FEZBIKUBAYAZIU-UHFFFAOYSA-N	FEZBIKUBAYAZIU	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC	trimethobenzamide	['trimethobenzamide', '138-56-7', 'Benzacot', 'Stemetic', 'Tribenzagan', 'Trimetobenzamida', 'Trimethobenzamidum', 'N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide', 'emedur', 'Ametik damla', 'Trimethobenzamide [INN]', 'Trimethobenzamidum [INN-Latin]', 'Trimetobenzamida [INN-Spanish]', 'Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-', 'HSDB 3198', 'EINECS 205-332-1', 'UNII-W2X096QY97', '4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine', 'CHEBI:27796', 'W2X096QY97', 'DTXSID8023711', 'N-((2-Dimethylaminoethoxy)benzyl)-3,4,5-trimethoxybenzamide', 'Benzamide, N-(p-(2-(dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxy-', 'N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide', 'Benzamide, N-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-3,4,5-trimethoxy-', 'Trimethobenzamide (INN)', 'N-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide', 'Trimethobenzamidum (INN-Latin)', 'Trimetobenzamida (INN-Spanish)', 'N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide', 'NCGC00016509-01', 'CAS-554-92-7', 'trimetobenzamide', 'N-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide', 'N-((4-(2-dimethylaminoethoxy)phenyl)methyl)-3,4,5-trimethoxybenzamide', 'Ametik damla (TN)', 'Spectrum_000117', 'Prestwick0_000080', 'Prestwick1_000080', 'Prestwick2_000080', 'Prestwick3_000080', 'Spectrum2_000844', 'Spectrum3_001377', 'Spectrum4_000371', 'Spectrum5_000969', 'SCHEMBL28858', 'BSPBio_000299', 'BSPBio_002934', 'KBioGR_000861', 'KBioSS_000557', 'DivK1c_000425', 'TRIMETHOBENZAMIDE [MI]', 'SPBio_000827', 'SPBio_002220', 'BPBio1_000329', 'DTXCID403711', 'GTPL7614', 'TRIMETHOBENZAMIDE [HSDB]', 'CHEMBL1201256', 'KBio1_000425', 'KBio2_000557', 'KBio2_003125', 'KBio2_005693', 'KBio3_002154', 'TRIMETHOBENZAMIDE [VANDF]', 'R06AA10', 'NINDS_000425', 'HMS3604F21', 'TRIMETHOBENZAMIDE [WHO-DD]', 'N-[p-[2-(Dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxybenzamide', 'AKOS007167113', 'DB00662', 'IDI1_000425', 'NCGC00016509-02', 'NCGC00016509-03', 'NCGC00016509-08', 'AS-76970', 'HY-12751', 'SBI-0051546.P002', 'AB00053561', 'CS-0012340', 'NS00010374', 'C07178', 'D08643', 'D94499', 'EN300-119183', 'AB00053561_08', 'A886218', 'Boc-(S)-3-Amino-3-(4-cyano-phenyl)-propionicacid', 'Q7842199', 'BRD-K34415467-003-05-6', 'BRD-K34415467-003-08-0', 'Z667611948', 'N-(4-[2-(Dimethylamino)ethoxy]benzyl)-3,4,5-trimethoxybenzamide #', 'N-[(4-{[2-(dimethylamino)ethyl]oxy}phenyl)methyl]-3,4,5-tris(methyloxy)benzamide', '4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine; N- {4-[2-(Dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide', '554-92-7', 'Trimethobenzamide hydrochloride', 'Trimethobenzamide HCL', 'Tigan', 'Nauseton', 'Ametik hydrochloride', 'Ro 2-9578', 'N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide hydrochloride', 'Tribenzagan Hydrochloride', 'NSC-37882', 'WDQ5P1SX7Q', 'Trimethobenzamide hydrochloride [USP]', 'DTXSID7047774', 'Poligerim', 'Tebamide', 'Trimethobenzamide (hydrochloride)', 'N-(p-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide monohydrochloride', 'Benzamide, N-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-3,4,5-trimethoxy-, monohydrochloride', 'N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide;hydrochloride', '554-92-7 (HCl)', 'Ibikin', 'Anaus', 'Ticon', 'T-Gen', 'DTXCID7027754', 'Trimethobenzamide hydrochloride (USP)', 'N-{[4-(2-dimethylaminoethoxy)phenyl]methyl}-3,4,5-trimethoxy-benzamide hydrochloride', 'TRIMETHOBENZAMIDEHYDROCHLORIDE', 'EINECS 209-075-6', 'UNII-WDQ5P1SX7Q', 'NSC 37882', 'N-[4-[2-(Dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxybenzamide Hydrochloride', 'Prestwick_526', 'TrimethobenzamideHCL', '4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine hydrochloride', 'N-(p-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide hydrochloride', 'SCHEMBL41339', 'MLS002154193', 'SPECTRUM1500594', 'CHEMBL1200887', 'HMS1568O21', 'HMS1921G21', 'Pharmakon1600-01500594', 'NSC37882', 'Tox21_110465', 'CCG-40276', 'HY-12751A', 'MFCD00057999', 'NSC757359', 's5483', 'AKOS022172835', 'Tox21_110465_1', 'CS-7696', 'NSC-757359', 'Benzamide, N-(p-(2-(dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxy-, hydrochloride', 'Benzamide, N-(p-(2-(dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxy-, monohydrochloride', 'NCGC00016509-06', 'NCGC00094803-01', 'NCGC00094803-02', 'Benzamide,4,5-trimethoxy-, hydrochloride', 'BS-17063', 'SMR001233483', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [MI]', 'Benzamide,4,5-trimethoxy-, monohydrochloride', 'FT-0736653', 'T3525', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [VANDF]', 'C75602', 'D02733', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [MART.]', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [USP-RS]', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [WHO-DD]', 'EN300-7373299', 'WLN: 1OR BO1 CO1 EVM1R DO2N1&1 &GH', 'A870178', 'SR-05000001733-3', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [ORANGE BOOK]', 'Q27292581', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [USP MONOGRAPH]', 'N-[p-[2-(Dimethylamino)ethoxy]benzyl]-3,5-trimethoxybenzamide hydrochloride', '4-[(2-Dimethylamino)ethoxy]-N-(3,5-trimethoxybenzoyl)benzylamine hydrochloride', 'Benzamide,N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-,monohydrochloride', 'N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide hydrochloride', 'N-[[4-[2-(Dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide Monohydrochloride', 'trimethobenzamide', 'Trimethobenzamide hydrochloride', '554-92-7']	388.199822	0.6237400000000011	positive	mcebio	pluskal_mce_1D2_N12_id
HAWSQZCWOQZXHI-FQEVSTJZSA-N	HAWSQZCWOQZXHI	CCC1(O)C(=O)OCc2c1cc1-c3c(cc4cc(O)ccc4n3)Cn1c2=O	CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(cc4cc(O)ccc4n3)Cn1c2=O	10-Hydroxycamptothecin	"['10-Hydroxycamptothecin', '19685-09-7', '(S)-10-Hydroxycamptothecin', 'Hydroxycamptothecin', '10-hydroxycamptothecine', '10-Hydroxy camptothecin', ""(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'Hydroxycamptothecine', ""(4S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'Camptothecin, hydroxy-', 'Camptothecine, 10-hydroxy-', '10-HCPT', '10-Hydroxy-Camptothecin', 'NSC107124', 'NSC-107124', 'CHEMBL273862', 'CHEBI:81395', '9Z01632KRV', 'Hydroxy camptothecine', 'MFCD02093100', ""(S)-4-ethyl-4,9-dihydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione"", 'Camptothecin, 10-hydroxy-', '(20S)-4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', ""(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione ((S)-10-Hydroxycamptothecin)"", 'NSC 107124', '(S)-10-Hydroxycamptothecin hydrate', 'UNII-9Z01632KRV', 'CAMPTOTHECIN, 10-HYDROXY', '10-Hydroxy-CPT', 'Spectrum_001639', '(+)-(S)-10-HYDROXYCAMPTOTHECIN', 'SpecPlus_000763', 'Spectrum2_001660', 'Spectrum3_001621', 'Spectrum4_001815', 'Spectrum5_000549', 'ethyl(dihydroxy)[?]dione', 'SCHEMBL25875', 'BSPBio_003281', 'KBioGR_002454', 'KBioSS_002119', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4,9-dihydroxy-, hydrate, (S)-"", 'DivK1c_006859', 'SPECTRUM1504123', 'SPBio_001819', 'KBio1_001803', 'KBio2_002119', 'KBio2_004687', 'KBio2_007255', 'KBio3_002501', 'DTXSID00941444', 'EX-A988', 'BCP01385', 'HY-N0095', '(+)-10-HYDROXYCAMPTOTHECIN', 'BDBM50008922', 'CCG-38770', 's2423', 's3898', 'AKOS015919293', 'AC-5502', 'BCP9000058', 'CS-5193', 'DB12385', '10-HYDROXYCAMPTOTHECIN [WHO-DD]', 'NCGC00095986-01', 'NCGC00095986-02', 'NCGC00095986-03', 'NCGC00095986-04', 'NCGC00178165-01', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione-,4-ethyl-4,9-dihydroxy-, (S)-"", 'AC-13221', 'AS-13196', 'NCI60_000173', 'SY010687', 'H1463', 'NS00018317', 'A25382', 'C17939', 'EN300-19810684', 'SR-05000002620', 'Q-100241', 'SR-05000002620-1', 'BRD-K63784565-001-02-1', 'BRD-K63784565-001-03-9', 'Q27155328', 'Z3093896188', '4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(19S)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione', '(19S)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione', ""(S)-10-Hydroxycamptothecin;-;(+/-)-4-ethyl-4,9-dihydroxy-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4h,12h)-dione"", '(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3 inverted exclamation mark ,4 inverted exclamation mark :6,7]indolizino[1,2-b]quinoline-3,14-(4H,12H)-dione', ""(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-(4H,12H)-dione"", ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 4-ETHYL-4,9-DIHYDROXY-, (4S)-"", ""1H-Pyrano[3',7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione-,4-ethyl-4,9-dihydroxy-, (S)-"", '4-Ethyl-4,10-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (10-hydroxycamptothecin)', '(20S)-10-Hydroxycamptothecin', '(alphaS)-alpha,2-Dihydroxy-alpha-ethyl-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinoline-7-acetic acid 7,8-lactone', '10-HCPT; 10-Hydroxycamptothecin', '10-Hydroxycamptothecin', '(S)-10-Hydroxycamptothecin', '19685-09-7']"	364.105922	1.2501099999999998	both	mcebio	pluskal_mce_1D2_N13_id
JFOZKMSJYSPYLN-QHCPKHFHSA-N	JFOZKMSJYSPYLN	CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3CN(C(=O)c4ccc5ccoc5c4)CCc3c2Cl)C(=O)O)c1	CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(C(=O)c4ccc5ccoc5c4)CCc3c2Cl)C(=O)O)c1	Lifitegrast	['Lifitegrast', '1025967-78-5', 'Xiidra', 'SAR 1118', 'SAR-1118', 'SHP606', 'SHP-606', '(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid', 'UNII-038E5L962W', '038E5L962W', 'L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-', 'CHEMBL2048028', 'CHEBI:133023', 'DTXSID60145345', 'SAR1118', 'L-Phenylalanine, N-((2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl)carbonyl)-3-(methylsulfonyl)-', 'compound 1g (PMID: 24900456)', 'compound 1g [PMID: 24900456]', '(2S)-2-(((2-(benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)carbonyl)amino)-3-(3-(methylsulfonyl)phenyl)propanoic acid', 'Lifitegrast [USAN:INN]', 'lifitegrastum', 'N-(2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(methanesulfonyl)-L-phenylalanine', 'N-[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl]-3-(methanesulfonyl)-L-phenylalanine', 'Xiidra (TN)', 'LIFITEGRAST [MI]', 'LIFITEGRAST [INN]', 'Lifitegrast (USAN/INN)', 'LIFITEGRAST [USAN]', 'Lifitegrast; SAR 1118', 'LIFITEGRAST [WHO-DD]', 'C29H24Cl2N2O7S', 'GTPL7533', 'SCHEMBL2632068', 'DTXCID6067836', 'AMY4450', 'LIFITEGRAST [ORANGE BOOK]', 'S01XA25', '(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid', '(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid;(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid', 'EX-A2582', 'BDBM50386331', 'MFCD28502439', 's3714', 'AKOS030628489', 'CCG-270245', 'CS-6264', 'DB11611', '(2S)-2-(((2-(Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6- yl)carbonyl)amino)-3-(3-(methylsulfonyl)phenyl)propanoic acid', 'AC-32534', 'DS-20052', 'HY-19344', 'NS00072996', 'D10374', 'A900838', 'EN300-20605731', 'Q23044263', '(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid', '(2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid', 'N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine', 'SAR 1118; SHP-606', 'Lifitegrast', 'Lifitegrast', '1025967-78-5']	614.068127	3.957320000000003	both	mcebio	pluskal_mce_1D2_N13_id
OXBBIHZWNDPBMQ-UHFFFAOYSA-N	OXBBIHZWNDPBMQ	OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1	OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1	Decloxizine	['Decloxizine', '3733-63-9', '2-(2-(4-Benzhydrylpiperazin-1-yl)ethoxy)ethanol', 'Decloxizine [INN]', 'UCB 1402', 'Ethanol, 2-[2-[4-(diphenylmethyl)-1-piperazinyl]ethoxy]-', '1-Benzhydryl-4-(2-(2-hydroxyethoxy)ethyl)piperazine', 'UCB-1402', '2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethanol', 'NSC-289116', 'Decloxizine-d8Dihydrochloride', '919C49XAYD', '2-(2-(4-Benzhydryl-1-piperazinyl)ethoxy)ethanol', '2-(2-((4-Diphenylmethyl)-1-piperazinyl)ethoxy)ethanol', '1-(Diphenylmethyl)-4-(2-(2-hydroxyethoxy)ethyl)piperazine', '1-Benzhydryl-4-[2-(2-hydroxyethoxy)ethyl]piperazine', '2-{2-(4-(Diphenylmethyl)-1-piperazinyl)ethoxy}ethanol', 'Decloxizina', 'Decloxizinum', 'Ethanol, 2-(2-(4-(diphenylmethyl)-1-piperazinyl)ethoxy)-', 'Decloxizinum [INN-Latin]', 'Decloxizina [INN-Spanish]', '2-[2-(4-benzhydryl-1-piperazinyl)ethoxy]ethanol', '2-(2-(4-diphenylmethyl-piperazin-1-yl)-ethoxy]-ethanol', '2-[2-(4-diphenylmethyl-piperazin-1-yl)-ethoxy]-ethanol', '2-[2-[(4-Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol', '2-[2-[4-(diphenylmethyl)-1-piperazinyl]ethoxy]ethanol', 'NSC 289116', 'BRN 0306385', '1-(Diphenylmethyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine', 'UNII-919C49XAYD', 'Decloxazine', '2-(2-(4-(DIPHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)ETHANOL', 'C21H28N2O2', 'DECLOXIZINE [WHO-DD]', '4-23-00-00103 (Beilstein Handbook Reference)', '2-2-(4-(Diphenylmethyl)-1-piperazinyl)ethoxyethanol', 'SCHEMBL2110441', 'CHEMBL2106665', 'DTXSID40190777', 'OXBBIHZWNDPBMQ-UHFFFAOYSA-N', 'DECLOXIZINE [USP IMPURITY]', 'MFCD00869150', 'NSC289116', 'AKOS003589076', 'CS-3425', 'WLN: T6N DNTJ AYR&R& D2O2Q', 'AC-12147', 'HY-17582', 'DB-049094', 'A6390', 'F15141', 'Q27271389', '4-(diphenylmethyl)-1-[2-(2-hydroxyethoxy)ethyl]piperazine', 'HYDROXYZINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'Hydroxydiethylphenamine', '1329836-11-4', 'Decloxizine-[d8] Dihydrochloride', 'FT-0603122', '13073-96-6', 'Decloxizine (dihydrochloride)', 'Decloxizine Dihydrochloride', '2-(2-(4-Benzhydrylpiperazin-1-yl)ethoxy)ethanol dihydrochloride', '2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethanol;dihydrochloride', 'Ethanol, 2-[2-[4-(diphenylmethyl)-1-piperazinyl]ethoxy]-, hydrochloride (1:2)', 'DECLOXIZIN HYDROCHLORIDE', '2-[2-[4-(Diphenylmethyl)piperazin-1-yl]ethoxy]ethanol Dihydrochloride (Decloxizine Dihydrochloride)', 'Decloxizin HCL', 'Decloxizine diHCl', 'DecloxizineDihydrochloride', '2-(2-(4-(Diphenylmethyl)-1-piperazinyl)ethoxy)ethanol dihydrochloride', 'DTXSID20156699', 'BCP29896', 'HY-A0075', 'AKOS015963273', 'Ethanol, 2-(2-(4-(diphenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride', 'CS-3438', 'AC-19953', 'AC-28133', 'AS-12324', 'FT-0665559', 'D82636', '2-(2-(4-Benzhydrylpiperazin-1-yl)ethoxy)ethanol 2HCl', 'Decloxizin 2HCl;Decloxizine hydrochloride;UCB 1402 dihydrochloride;UCB1402 dihydrochloride;UCB-1402 dihydrochloride', 'UCB 1402 dihydrochloride', 'Decloxizine', 'Decloxizine (dihydrochloride)', '13073-96-6']	340.215078	2.29308	positive	mcebio	pluskal_mce_1D2_N13_id
USSFUVKEHXDAPM-UHFFFAOYSA-N	USSFUVKEHXDAPM	NC(=O)c1c[n+]([O-])ccc1	NC(=O)c1c[n+]([O-])ccc1	Nicotinamide N-oxide	['Nicotinamide N-oxide', '1986-81-8', 'nicotinamide-n-oxide', '3-Pyridinecarboxamide, 1-oxide', 'nicotinamide 1-oxide', '1-oxidopyridin-1-ium-3-carboxamide', '3-carbamoylpyridin-1-ium-1-olate', '1-oxynicotinamide', '1-Oxy-nicotinamide', '3-Carbamoylpyridine 1-oxide', 'Nicotinamide, 1-oxide', 'NICOTINAMIDE-D4 N-OXIDE', 'MFCD00006202', 'CHEBI:89640', 'NSC-30531', 'NSC-168416', 'Nicotinamide N1-oxide', 'Oxynicotinamide', 'niacinamide-n-oxide', '1-oxide-nicotinamide', '6UY6QXJ2DP', 'NIACINAMIDE N-OXIDE', '1-oxide-(8CI)-nicotinamide', '1-oxide-3-Pyridinecarboxamide', 'SCHEMBL128526', 'Nicotinamide N-oxide, >=98%', 'CHEMBL3542327', 'USSFUVKEHXDAPM-UHFFFAOYSA-', 'DTXSID70173614', 'HMS1627P03', 'NSC30531', 'NSC168416', '1-oxido-pyridin-1-ium-3-carboxamide', '3-Pyridinecarboxamide, Oxynicotinamide', 'AKOS000282814', 'CCG-266146', 'CS-6294', 'PYRIDINE-3-CARBOXAMIDE 1-OXIDE', 'NCGC00321171-01', 'AS-40816', 'SY025187', 'DB-016891', 'HY-101407', 'N0669', 'NS00015046', 'Nicotinamide N inverted exclamation mark -Oxide', 'AB00172193-03', 'EN300-7322133', 'AA-516/30131031', 'J-512155', 'Q27161835', 'InChI=1/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)', '3-(aminocarbonyl)pyridinium-1-olate', 'FT-0633953', 'FT-0672697', 'Nicotinamide N-oxide', 'Nicotinamide N-oxide', '1986-81-8']	138.042927	-0.63581	positive	mcebio	pluskal_mce_1D2_N13_id
LZPZPHGJDAGEJZ-AKAIJSEGSA-N	LZPZPHGJDAGEJZ	CNC(=O)c1cn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)nc1	CNC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nc1	Regadenoson	['Regadenoson', '313348-27-5', 'Lexiscan', 'Rapiscan', 'CVT-3146', 'Regadenoson anhydrous', '2-[4-[(Methylamino)carbonyl]-1H-pyrazol-1-yl]adenosine', '7AXV542LZ4', 'CHEMBL317052', 'DTXSID4057712', '1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide', 'Adenosine, 2-[4-[(methylamino)carbonyl]-1H-pyrazol-1-yl]-', 'Regadenoson monohydrate', 'Lexiscan (TN)', '1-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboxamide', 'CVT 3146', 'Regadenoson [USAN:INN]', 'UNII-7AXV542LZ4', 'Adenosine, 2-(4-((methylamino)carbonyl)-1H-pyrazol-1-yl)-', 'REGADENOSON [MI]', 'REGADENOSON [INN]', 'Regadenoson (USAN/INN)', 'Regadenoson; CVT-3146', 'REGADENOSON [MART.]', 'SCHEMBL678893', 'GTPL5596', 'DTXCID5031501', 'CHEBI:135613', 'LZPZPHGJDAGEJZ-AKAIJSEGSA-N', 'HMS3886O21', 'AMY27715', 'EX-A2148', 'HY-A0168', 'Tox21_113668', 'BDBM50119132', 's5358', 'AKOS026750593', 'CCG-268525', 'CS-5612', 'DB06213', '1-(6-Amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide', 'NCGC00249892-01', '(1-(9-(3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-6-aminopurin-2-yl)pyrazol-4-yl)-N-methylcarboxamide', 'AC-35838', 'AS-56292', 'BP-58629', 'CAS-313348-27-5', 'D05711', 'EN300-19633972', 'J-018384', 'Q7307897', '(1-{9-[(4s,2r,3r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazol-4-yl)-n-methylcarboxamide', '1-[6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-yl]-1H-pyrazole-4-carboxylic acid methylamide', '6-Amino-2-[4-(methylcarbamoyl)-1H-pyrazol-1-yl]purine-9-yl-beta-D-ribofuranoside;1-(6-amino-9-((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yloxy)-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide', 'CV-3146', 'CVT-3146;CVT3146;CVT 3146', 'Regadenoson', 'Regadenoson', '313348-27-5']	390.140016	-3.4884499999999985	both	mcebio	pluskal_mce_1D2_N13_id
NOOLISFMXDJSKH-KXUCPTDWSA-N	NOOLISFMXDJSKH	CC1CCC(C(C)C)C(O)C1	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O	l-Menthol	['l-Menthol', '(-)-menthol', '2216-51-5', 'Levomenthol', 'Menthomenthol', 'l-(-)-Menthol', 'Menthacamphor', 'Peppermint camphor', '(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol', '(1r,2s,5r)-(-)-menthol', 'U.S.P. Menthol', 'Levomentholum', 'Racementhol', 'Hexahydrothymol', '(-)-Menthyl alcohol', 'Menthol racemic', '(1R)-(-)-Menthol', 'd,l-Menthol', '(-)-(1R,3R,4S)-Menthol', '(R)-(-)-Menthol', '89-78-1', 'D-(-)-Menthol', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-', 'p-Menthan-3-ol', '(-)-trans-p-Menthan-cis-ol', 'rac-Menthol', '1-Menthol', '(L)-MENTHOL', 'Menthol(-)', '(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol', 'Menthol, (1R,3R,4S)-(-)-', '(1R,3R,4S)-(-)-MENTHOL', 'Menthol, dl-', 'NCI-C50000', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-', '1R-Menthol', 'NSC 62788', 'Racemic menthol', 'Water-soluble menthol', '(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol', '(1R,2S,5R)-Menthol', '5-Methyl-2-(1-methylethyl)cyclohexanol', '(1R,2S,5R)-2-isopropyl-5-methylcyclohexan-1-ol', 'BZ1R15MTK7', '(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanol', '(+/-)-Menthol', '(1R-(1-alpha,2-beta,5-alpha))-5-Methyl-2-(1-methylethyl)cyclohexanol', 'CHEMBL470670', 'YS08XHA860', 'DTXSID1020805', 'DTXSID1022180', 'CHEBI:15409', 'Menthol natural', 'NSC2603', '(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanol', 'Headache crystals', 'NSC-2603', 'FEMA No. 2665', 'MFCD00062979', 'NSC-62788', 'Menthol (VAN)', 'Racementholum', 'Thymomenthol', 'Menthol, cis-1,3,trans-1,4-', 'Racementol', 'l-Menthol (natural)', 'NSC 2603', '(+-)-Menthol', 'I-menthol', 'Menthol racemique', 'Levomenthol; (-)-Menthol', 'Levomenthol [INN:BAN]', 'Racementhol [INN:BAN]', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1R-(1.alpha.,2.beta.,5.alpha.)]-', 'Menthol natural, brazilian', 'Menthol, l-', 'Racementol [INN-Spanish]', 'rel-(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol', 'Levomentholum [INN-Latin]', 'Menthol racemique [French]', 'Racementholum [INN-Latin]', 'DTXCID802180', 'Tra-kill tracheal mite killer', '(1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol', 'DTXCID101305276', 'MEGGEZONE', 'CAS-89-78-1', 'CCRIS 375', 'CAS-2216-51-5', 'l-Menthol (TN)', 'CCRIS 3728', 'CCRIS 4666', 'HSDB 5662', 'SR-05000001936', '(-)-p-Menthan-3-ol', 'EINECS 201-939-0', 'EINECS 218-690-9', 'EINECS 239-388-3', 'UNII-BZ1R15MTK7', '(1R,2S,5R)-rel-2-Isopropyl-5-methylcyclohexanol', 'BRN 1902288', 'BRN 3194263', 'levomentol', 'UNII-YS08XHA860', '(+-)-(1R*,3R*,4S*)-Menthol', 'AI3-52408', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R-(1alpha,2beta,5alpha))-', 'CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, (1R-(1.ALPHA.,2.BETA.,5.ALPHA.))-', 'L-Menthol natural', '1 -menthol', 'NCGC00159382-02', '98167-53-4', 'L-MENTHOLUM', 'l-Menthol (JP17)', 'Spectrum_000305', 'LEVOMENTHOL [II]', 'MENTHOL [MI]', '5-Methyl-2-(1-methylethyl)cyclohexanol, (1alpha,2beta,5alpha)-', 'L-MENTHOL [JAN]', 'Menthol, (+/-)-', 'Spectrum2_000855', 'Spectrum3_001561', 'Spectrum5_001060', 'LEVOMENTHOL [INN]', 'RACEMENTHOL [INN]', 'M0545', 'DL-MENTHOL [JAN]', 'Menthol,3,trans-1,4-', 'LEVOMENTHOL [HSDB]', 'RACEMENTHOL [HSDB]', 'pound - pound(c)-Menthol', 'EC 201-939-0', 'EC 218-690-9', 'SCHEMBL4613', '(1R,2S,5S)-2-Isopropyl-5-methyl-cyclohexanol', 'BSPBio_003062', 'KBioSS_000785', 'LEVOMENTHOL [WHO-DD]', '2-06-00-00052 (Beilstein Handbook Reference)', '4-06-00-00151 (Beilstein Handbook Reference)', 'MLS002207256', 'DivK1c_000820', 'MENTHOL RACEMATE [MI]', 'SPECTRUM1503134', 'Menthol,3R,4S)-(-)-', 'SPBio_000869', 'GTPL2430', 'NPO-11', '(-)-Menthol, USP, 97%', 'HMS502I22', 'KBio1_000820', 'KBio2_000785', 'KBio2_003353', 'KBio2_005921', 'KBio3_002562', 'NOOLISFMXDJSKH-KXUCPTDWSA-', '(-)-Menthol, analytical standard', 'NINDS_000820', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,3R,4S)-', 'HMS1922G13', 'HMS2092L14', 'HMS3885J18', 'LEVOMENTHOL [EP MONOGRAPH]', 'Pharmakon1600-01503134', 'NSC62788', 'L-Menthol, >=99%, FCC, FG', 'Tox21_111620', 'Tox21_201823', 'Tox21_201919', 'Tox21_202608', 'Tox21_302999', 'Tox21_303028', 'WLN: L6TJ AY1&1 BQ D1', 'BDBM50318482', 'CCG-40300', 'Cyclohexanol, 2-isopropyl-5-methyl-', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1alpha,2beta,5alpha)-', 'NSC758395', 's4714', 'AKOS016842647', '(1R, 2S, 5R-)-(-)-Menthol', '1ST1669', 'BS-3863', 'DB00825', 'LMPR0102090001', 'NSC-758395', 'SDCCGMLS-0066659.P001', '(-)-TRANS-P-METHAN-CIS-3-OL', 'IDI1_000820', 'WLN: L6TJ AY1&1 DQ D1 -L', 'NCGC00164247-01', 'NCGC00164247-02', 'NCGC00164247-03', 'NCGC00256525-01', 'NCGC00256561-01', 'NCGC00259372-01', 'NCGC00259468-01', 'NCGC00260156-01', 'FEMA NO. 2665, (-)-', 'SMR001306785', 'L-Menthol, natural, >=99%, FCC, FG', 'SBI-0051777.P002', 'NS00068027', 'NS00102112', 'S5868', 'EN300-92163', 'FEMA NO. 2665, (+/-)-', 'Menthol (racemic) 100 microg/mL in Methanol', '(+/-)-(1R*,3R*,4S*)-MENTHOL', '(1R,2S,5R)-(-)-Menthol, synthetic pellets', 'C00400', 'Cyclohexanol, (1.alpha.,2.beta.,5.alpha.)-', 'D00064', 'D70313', '(1R,2R,5S)-2-isopropyl-5-methyl-cyclohexanol', 'AB00052320_02', 'L-Menthol|Levomenthol|Menthomenthol|Menthacamphor', '(1R,2S,5R)-(-)-Menthol, >=99%, sublimed', 'A843308', 'Q407418', 'Q-201316', 'SR-05000001936-1', 'SR-05000001936-2', '(-)-Menthol, primary pharmaceutical reference standard', '(1R,2S,5R)-(-)-Menthol, ReagentPlus(R), 99%', '2-Isopropyl-5-methylcyclohexanol-, (1R,2S,5R)- #', 'Cyclohexanol, [1R-(1.alpha.,2.beta.,5.alpha.)]-', '(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexan-1-ol', 'Z1255438640', '(1R,2S,5R)-(-)-Menthol, Vetec(TM) reagent grade, 98%', '6C6A4A8C-A054-468C-A1F0-F29E39838CF2', '(1R, 2S, 5R)-5-methyl-2-(1-methylethyl)cyclohexyl alcohol', 'Menthol, United States Pharmacopeia (USP) Reference Standard', '(1R,2S,5R)-REL-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXANOL', 'L-Menthol, Pharmaceutical Secondary Standard; Certified Reference Material', '(-)-Menthol, puriss., meets analytical specification of Ph. Eur., BP, USP, 98.0-102.0%', '(1R-(1-.alpha.,2-.beta.,5-.alpha.))-5-Methyl-2-(1-methylethyl)cyclohexanol', '114376-98-6', 'InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1', 'menthol crystals', 'ss-Bisabolol', 'Laevo-Menthol', 'dextro,laevo-menthol', 'Menthol Crystals USP', 'Cyclohexanol, 2-isopropyl-5-methyl', '1-iso propyl-4-methyl cyclohexan-2-ol', 'D-(-)-Phenylglycine Dane Potassium Salt', 'l-Menthol', '(-)-Menthol', '2216-51-5']	156.151415	2.439500000000001	missing	mcebio	pluskal_mce_1D2_N13_id
ANEBWFXPVPTEET-UHFFFAOYSA-N	ANEBWFXPVPTEET	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1	manidipine	['manidipine', '89226-50-6', 'Franidipine', '120092-68-4', 'Artedil', 'Iperten', 'Manidipine 6300', '3-(2-(4-Benzhydrylpiperazin-1-yl)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Manidipine [INN]', 'Manidipine (Manyper)', '(+)-Manidipine-d4', 'CV 4093', 'CHEMBL312176', '5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Manidipine (INN)', 'MFCD00871291', '6O4754US88', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[4-(diphenylmethyl)-1-piperazinyl]ethyl] 5-methyl ester', 'CV4093', '2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[2-[4-(diphenylmethyl)-1-piperazinyl]ethyl] ester O3-methyl ester', '3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-,2-[4-(diphenylmethyl)-1-piperazinyl]ethyl methyl ester, (A+/-)-', 'SMR003500793', '(+/-)-Manidipine', 'NCGC00167493-01', 'NCGC00167493-04', 'Manidipine 6300 [INN]', 'UNII-6O4754US88', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-(2-(4-(DIPHENYLMETHYL)-1-PIPERAZINYL)ETHYL) 5-METHYL ESTER', 'Artedil (TN)', '2-(4-Diphenylmethyl-1-piperazinyl)ethyl methyl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', 'MANIDIPINE [MI]', 'Manidipine(CV-4093)', 'MANIDIPINE [WHO-DD]', 'SCHEMBL49368', 'MLS004774156', 'MLS006011791', 'DTXSID2043745', 'GTPL11739', 'ANEBWFXPVPTEET-UHFFFAOYSA-N', 'CHEBI:135849', 'HMS2089K12', 'HMS3264H11', 'HMS3656C06', 'HMS3884D21', 'BCP21717', 'HY-B0419', 'BDBM50227969', 's2481', 'AKOS003589070', 'AKOS016842350', 'BCP9000893', 'BCP9000919', 'CCG-213069', 'DB09238', 'DS-1275', 'NCGC00167493-02', 'NCGC00167493-03', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl methyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(4-(diphenylmethyl)-1-piperazinyl)ethyl methyl ester', '3-{2-[4-(diphenylmethyl)piperazin-1-yl]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'SY112666', 'FT-0631098', 'FT-0670936', 'FT-0670937', 'FT-0670938', 'FT-0670939', 'FT-0670940', 'NS00001355', 'SW219347-1', 'D08155', 'AB01274741-01', 'AB01274741-02', 'AB01274741-03', 'AB01274741_04', 'AB01274741_05', 'A804429', 'A861268', 'Q921133', 'SR-05000002134', 'SR-05000002134-1', 'BRD-A90695733-001-01-7', 'CV 4093;CV-4093;CV4093;Franidipine;89226-50-6', '2-(4-(DIPHENYLMETHYL)-1-PIPERAZINYL)ETHYL METHYL (+/-)-1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINECARBOXYLATE', '3-(2-(4-Benzhydrylpiperazin-1-yl)ethyl)5-methyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '2-[4-(diphenylmethyl)piperazin-1-yl]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'STK635322', 'DB-041526', '89226-75-5', 'Manidipine (dihydrochloride)', 'Manidipine dihydrochloride', 'manidipine hydrochloride', 'Manidipine 2HCl', 'Manidipine HCl', 'CV-4093', 'Calslot', 'ManidipineHcl', 'Franidipine hydrochloride', 'Manidipine.2HCl', '126229-12-7', '3-(2-(4-Benzhydrylpiperazin-1-yl)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate dihydrochloride', 'Manidipine hydrochloride [JAN]', 'ZL507UZ6QL', 'DTXSID9020796', '5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride', '89226-75-5 (HCl)', 'DTXCID30796', 'CAS-89226-75-5', '(+-)-Manidipine hydrochloride', 'UNII-ZL507UZ6QL', 'Calslot (TN)', 'SCHEMBL247919', 'CHEMBL2362693', 'CHEBI:31800', 'Manidipine hydrochloride (JP17)', 'BCP22692', 'Tox21_112494', 'MFCD00896434', 'AKOS015920141', 'Tox21_112494_1', 'AC-2117', 'CCG-270371', 'CS-1132', 'KS-1270', 'Manidipine dihydrochloride (CV-4093)', 'MANIDIPINE DIHYDROCHLORIDE [MI]', 'MANIDIPINE HYDROCHLORIDE [MART.]', 'MANIDIPINE HYDROCHLORIDE [WHO-DD]', '2-[4-(diphenylmethyl)piperazin-1-yl]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate dihydrochloride', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(4-(diphenylmethyl)-1-piperazinyl)ethyl methyl ester, dihydrochloride', 'HY-17403', 'DB-057119', 'FT-0630961', 'M2225', 'S2482', 'SW219348-1', 'D01553', 'Q27295683', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 2-[4-(Diphenylmethyl)-1-piperazinyl]ethyl Methyl Ester Dihydrochloride', '2-(4-(DIPHENYLMETHYL)-1-PIPERAZINYL)ETHYL METHYL (+/-)-1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINECARBOXYLATE DIHYDROCHLORIDE', '2-[4-(Diphenylmethyl)-1-piperazinyl]ethyl Methyl 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarbo', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-(2-(4-(DIPHENYLMETHYL)-1-PIPERAZINYL)ETHYL) 5-METHYL ESTER, HYDROCHLORIDE (1:2)', 'manidipine', 'Manidipine (dihydrochloride)', '89226-75-5']	610.279135	4.408260000000003	both	mcebio	pluskal_mce_1D2_N13_id
HAZPAMUWUHDPDA-UHFFFAOYSA-N	HAZPAMUWUHDPDA	COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1	COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1	ML417	['ML417', '1386162-69-1', 'CHEMBL4476784', '(1H-Indol-2-yl)(4-(2-(4-methoxyphenoxy)ethyl)piperazin-1-yl)methanone', '1H-indol-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone', 'ml-417', 'SCHEMBL19462693', 'KUC113291N', 'KUC113615N', 'EX-A4087', 'BDBM50527972', 'ML417?', 'AKOS008714537', 'KUC113615N-02', 'KSC-355-021', 'KSC-355-114-D06', 'AC-36522', 'MS-26204', 'KSC-353-128-2', 'HY-136390', 'CS-0128977', 'G17365', 'Z52143261', '2-{4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl}-1H-indole', 'ML417', 'ML417', '1386162-69-1']	379.189592	1.605349999999999	positive	mcebio	pluskal_mce_1D2_N13_id
ILVYCEVXHALBSC-OTBYEXOQSA-N	ILVYCEVXHALBSC	COc1c(OC)cc2c(c1)CC[N+](C)(CCCOC(=O)CCC=CCCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3C1Cc1cc(OC)c(OC)c(OC)c1)C2Cc1cc(OC)c(OC)c(OC)c1	COc1c(OC)cc2c(c1)CC[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)[C@@H]2Cc1cc(OC)c(OC)c(OC)c1	Mivacurium	"['Mivacurium', '133814-19-4', 'Mivacurium cation', 'MIVACURIUM CHLORIDE', 'Mivacron', 'BW-B109OU', 'BW B109OU', 'bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate', '106791-40-6', 'CHEBI:6958', 'DTXSID6048333', 'BWB109OU', 'BW B 1090U', '(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium', 'NCGC00167469-01', 'Mivacurium ion', 'UNII-77D66S9Q93', 'NCGC00183094-01', 'GTPL7243', 'CHEMBL1182833', 'DTXCID7028308', 'SCHEMBL10014476', 'SCHEMBL10666872', 'Tox21_112909', '77D66S9Q93', 'DB01226', 'NCGC00167469-02', 'CAS-133814-19-4', 'NS00007657', 'C07550', 'Q413877', ""Isoquinolinium, 2,2'-((1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl))bis(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl)-, (1R-(1R*(E(1'R*))))-"", '106861-44-3', 'Mivacurium (dichloride)', 'BW-B 1090U', 'DTXSID5046649', 'bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate;dichloride', 'BW B109OU dichloride', 'Mivacurii chloridum', 'Mivacurii chloridum [Latin]', 'Cloruro de mivacurio', 'Cloruro de mivacurio [Spanish]', 'Chlorure de mivacurium', 'Chlorure de mivacurium [French]', 'Mivacurium chloride [USAN:INN:BAN]', 'UNII-600ZG213C3', 'BW-B1090U', 'Mivacron (TN)', 'MIVACRON IN DEXTROSE 5% IN PLASTIC CONTAINER', 'BW B1090U dichloride', 'CHEMBL984', 'SCHEMBL41232', '(R)-1,2,3,4-Tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, (E)-4-octenedioate (2:1)', 'BW-B109OU DICHLORIDE', 'BW-1090U DICHLORIDE', 'CHEBI:6959', 'DTXCID3026649', 'SCHEMBL10666657', 'HY-B1700A', 'Mivacurium chloride (USAN/INN)', 'HMS3886M16', 'Tox21_112473', 'AKOS025311198', '600ZG213C3', ""Isoquinolinium, 2,2'-((1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl))bis(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl)-, dichloride, (R-(R*,R*-(E)))-"", 'CAS-106861-44-3', 'CS-0013697', 'D00763', 'EN300-21702642', 'Q27263131', '(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride', 'Mivacurium', 'Mivacurium (dichloride)', '106861-44-3']"	1028.559858	4.07664000000001	missing	mcebio	pluskal_mce_1D2_N13_id
JQQBXPCJFAKSPG-SVYIMCMUSA-N	JQQBXPCJFAKSPG	O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3	O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O	Geraniin	"['Geraniin', '60976-49-0', 'Geraniiin', 'CHEBI:5328', 'CHEMBL506069', 'C10230', 'JQQBXPCJFAKSPG-SVYIMCMUSA-N', 'BDBM50242278', 'AKOS015965424', 'AC-8425', '1ST180397', 'Q-100702', 'Q5549854', '[undecahydroxy(pentaoxo)[?]yl] 3,4,5-trihydroxybenzoate', 'N-(4-CARBETHOXYPHENYL)-N-4-(6-BENZOTHIAZOLE)AMINE', "".beta.-D-Glucopyranose, cyclic 2.fwdarw.7:4.fwdarw.5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate)cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer"", 'Geraniin', 'Geraniin', '60976-49-0']"	952.081796	-7.303989999999988	negative	mcebio	pluskal_mce_1D2_N13_id
PNNNRSAQSRJVSB-KCDKBNATSA-N	PNNNRSAQSRJVSB	CC(O)C(O)C(O)C(O)C=O	C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O	L-(-)-Fucose	['L-(-)-Fucose', '2438-80-4', '(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal', 'L-Galactose, 6-deoxy-', 'aldehydo-L-fucose', 'L-(-)-Rhodeose', '3h-fucose', '28RYY2IV3F', 'MFCD00135607', 'L(-)-Fucose', 'Elfucose', 'L-Rhodeose', 'elfucose [INN]', 'L-(-)-Flucose', 'L-(?)-Fucose', 'ELFUCOSE [USAN]', 'FUCOSE [INCI]', 'L-FUCOSE [MI]', 'L-FUCOSE [USP-RS]', 'SCHEMBL21209', 'GTPL4721', 'CHEBI:48204', 'DTXSID50883845', 'L-(-)-Fucose, >=99%', 'HY-N1480', 's9002', 'ZB1881', 'AKOS015919077', 'CCG-266306', 'DB15236', 'AC-34938', 'DS-10931', 'CS-0016990', 'F0065', 'L-Fucose, United States Pharmacopeia (USP) Reference Standard', 'UNII-28RYY2IV3F', 'EINECS 219-452-7', 'NSC 1219', 'WURCS=2.0/1,1,0/[o1221m]/1/', '(-)-Fucose', '6-Desoxygalactose; L-(-)-Fucose; L-Galactomethylose', 'L-(-)-Fucose', '(-)-Fucose', '2438-80-4']	164.068473	-2.3512000000000013	missing	mcebio	pluskal_mce_1D2_N14_id
FPHLBGOJWPEVME-UHFFFAOYSA-N	FPHLBGOJWPEVME	C=C(C)CNc1ccc(C(C)C(=O)O)cc1	C=C(C)CNc1ccc(C(C)C(=O)O)cc1	alminoprofen	['alminoprofen', '39718-89-3', 'Minalfene', '2-(4-((2-Methylallyl)amino)phenyl)propanoic acid', 'Alminoprofene', 'Alminoprofeno', 'Alminoprofenum', 'EB-382', 'Minalfen', 'Alminoprofen, (-)-', 'rac Alminoprofen', 'EB 382', 'p-((2-Methylallyl)amino)hydratropic acid', 'racAlminoprofen-d3', 'BRN 2373633', 'L-ALMINOPROFEN', '2-(4-((2-Methylallyl)amino)phenyl)propansaeure', '54362-71-9', 'Benzeneacetic acid, alpha-methyl-4-((2-methyl-2-propenyl)amino)-', 'Alminoprofen, (+)-', '2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid', '0255AHR9GJ', 'CHEBI:31190', 'Acide (methallylamino-4 phenyl)-2 propionique', 'Benzeneacetic acid, alpha-methyl-4-((2-methyl-2-propenyl)amino)-, (-)-', 'alpha-Methyl-4-((2-methyl-2-propenyl)amino)benzeneacetic acid', '2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propionic acid', 'alpha-methyl-4-[(2-methyl-2-propenyl)amino]benzeneacetic acid', 'Alminoprofeno [Spanish]', 'Alminoprofen [INN:JAN]', 'Alminoprofene [INN-French]', 'Alminoprofenum [INN-Latin]', 'Alminoprofeno [INN-Spanish]', '(+/-)-Alminoprofen;EB 382; Minalfene', '(+/-)-Alminoprofen', 'EINECS 254-604-6', 'UNII-0255AHR9GJ', '4-((2-Methylallyl)amino)hydratropasaeure', '2-(4-(Methallylamino)phenyl)propionic acid', '2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propanoic acid', 'Minalfen (TN)', 'Acide (methallylamino-4 phenyl)-2 propionique [French]', 'ALMINOPROFEN [MI]', 'ALMINOPROFEN [INN]', 'ALMINOPROFEN [JAN]', 'Alminoprofen (JP17/INN)', 'Propionic acid, 2-(4-(methallylamino)phenyl)-', 'SCHEMBL26940', 'ALMINOPROFEN [MART.]', 'ALMINOPROFEN [WHO-DD]', 'CHEMBL1765293', 'DTXSID90865968', 'EB382', 'BCP11016', '()-Alminoprofen;EB 382; Minalfene', 'AKOS016014146', 'DB13314', 'NCGC00522017-01', 'AS-78318', 'HY-17485', 'CS-0009220', 'NS00015369', 'D01513', 'Q3612806', '71589-39-4', '1794977-21-1', 'rac Alminoprofen-[d3]', '(+)-2-[4-(Methallylamino)phenyl]propionic acid', '(?)-2-[4-(Methallylamino)phenyl]propionic acid', 'alminoprofen', 'Alminoprofen', '39718-89-3']	219.125929	2.4273800000000003	positive	mcebio	pluskal_mce_1D2_N14_id
RGHMISIYKIHAJW-UHFFFAOYSA-N	RGHMISIYKIHAJW	O=C(O)C(O)c1cc(O)c(O)cc1	O=C(O)C(O)c1cc(O)c(O)cc1	3,4-Dihydroxymandelic acid	"['3,4-Dihydroxymandelic acid', '775-01-9', 'dl-3,4-Dihydroxymandelic acid', '14883-87-5', '2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid', 'Dihydroxymandelic acid', 'DOMA', '3,4-Dihydroxymandelate', 'Mandelic acid, 3,4-dihydroxy-', 'rac 3,4-Dihydroxymandelic Acid', '3,4-dihydroxyphenylglycolic acid', '(+/-)-3,4-Dihydroxymandelic acid', 'Benzeneacetic acid, alpha,3,4-trihydroxy-', 'D,L-3,4-Dihydroxymandelic Acid', '3,4 Dihydroxymandelate', 'WDP6VCX5T6', '3,4 Dihydroxymandelic Acid', '(3,4-Dihydroxyphenyl)(hydroxy)acetic acid', 'Benzeneacetic acid, .alpha.,3,4-trihydroxy-', '(3,4-Dihydroxyphenyl)glycolic acid', '.alpha.,3,4-Trihydroxybenzeneacetic acid', '3,4-Dihydroxymandelicacid', 'Dihydroxymandelate', 'EINECS 212-269-3', 'EINECS 238-956-8', '(1)-3,4-Dihydroxyphenylglycolic acid', 'UNII-WDP6VCX5T6', 'bmse000684', '3,4-Dihydroxyphenylglycolate', 'rac3,4-DihydroxymandelicAcid', 'SCHEMBL43825', '3,4-Dihydroxymandelate, XVI', 'DL-3,4-Dihydroxymandelicacid', ""3',4'-Dihydroxymandelic acid"", 'GTPL6633', 'SCHEMBL10085813', 'BDBM92714', 'CHEBI:27637', 'DTXSID30862411', 'KUC106683N', 'AKOS003382257', 'DL-3,4-Dihydroxymandelic acid, 95%', 'alpha,3,4-Trihydroxybenzeneacetic acid', 'AS-63147', 'PD050678', 'KSC-11-207-14', 'DB-042955', 'HY-113474', 'alpha-Hydroxy-3,4-dihydroxyphenylacetic acid', 'CS-0062359', 'D0582', 'NS00042142', '(3,4-Dihydroxyphenyl)(hydroxy)acetic acid #', 'C05580', 'D89682', 'M01655', 'EN300-1842635', 'A808812', ""2-(3',4'-dihydroxyphenyl) 2-hydroxyethanoic acid"", 'J-008520', 'Q4634064', '99F40077-4AAD-4A13-8A8E-5B382C0CA42B', 'DL -3,4-Dihydroxymandelic acid', 'MFCD00004231', 'FT-0625398', 'FT-0667125', '3,4-Dihydroxymandelic acid', '3,4-Dihydroxymandelic acid', '775-01-9']"	184.037173	-0.76373	negative	mcebio	pluskal_mce_1D2_N14_id
KHXXMSARUQULRI-UHFFFAOYSA-N	KHXXMSARUQULRI	O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1	O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1	roflumilast N-oxide	['roflumilast N-oxide', '292135-78-5', 'Benzamide, 3-(cyclopropylmethoxy)-N-(3,5-dichloro-1-oxido-4-pyridinyl)-4-(difluoromethoxy)-', '3,5-Dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido)pyridine 1-oxide', 'N-(3,5-Dichloro-1-oxopyridin-4-yl)-4-difluoromethoxy-3-cyclopropylmethoxybenzamide', 'Daxas N-oxide', 'roflumilastN-oxide', '3-(Cyclopropylmethoxy)-N-(3,5-dichloro-1-oxido-4-pyridinyl)-4-(difluoromethoxy)-benzamide, 3-(Cyclopropylmethoxy)-N-(3,5-dichloro-1-oxido-4-pyridinyl)-4-(difluoromethoxy)benzamide; N-(3,5-Dichloro-1-oxopyridin-4-yl)-4-difluoromethoxy-3-cyclopropylmethoxybenzamide; Roflumilast N-oxide', 'Roflumilast N-oxide?', 'F08MQ6CZCS', 'SCHEMBL185643', 'C17H14Cl2F2N2O4', 'CHEMBL4082392', 'SCHEMBL20756169', 'DTXSID80433059', 'KHXXMSARUQULRI-UHFFFAOYSA-N', 'ROFLUMILAST METABOLITE M07', 'BCP28534', 'BYK22890', 'MFCD04112984', 'AKOS037515830', 'CCG-277877', '3, 5-dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido)pyridine 1-oxide', '3,5-Dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido)pyridine1-oxide', 'AS-74398', 'R0217', 'A899569', 'A1-04252', 'Q27277472', '3,5-dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy) benzamido)pyridine 1-oxide', 'n-(3.5-dichloro-1-oxido-pyridin-4-yl)-4-difluoromethoxy-3-cyclopropylmethoxybenzamide', '3,5-DICHLORO-4-[3-(CYCLOPROPYLMETHOXY)-4-(DIFLUOROMETHOXY)BENZAMIDO]PYRIDIN-1-IUM-1-OLATE', '3-(cyclopropylmethoxy)-N-(3,5-dichloro-1-hydroxypyridin-4-ylidene)-4-(difluoromethoxy)benzamide', '3-(cyclopropylmethoxy)-N-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide', '1794760-31-8', '3-(cyclopropylmethoxy)-N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide', 'FT-0674452', 'roflumilast N-oxide', 'Roflumilast N-oxide', '292135-78-5']	418.029869	4.083860000000002	both	mcebio	pluskal_mce_1D2_N14_id
MVAWJSIDNICKHF-UHFFFAOYSA-N	MVAWJSIDNICKHF	CC(=O)NCCc1c[nH]c2c1cc(O)cc2	CC(=O)NCCc1c[nH]c2c1cc(O)cc2	N-Acetyl-5-hydroxytryptamine	['N-Acetyl-5-hydroxytryptamine', 'N-acetylserotonin', '1210-83-9', 'N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]acetamide', 'acetylserotonin', 'Normelatonin', 'N-ACETYL SEROTONIN', 'O-Demethylmelatonin', '5-Hydroxy-N-acetyltryptamine', 'N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide', '5-Hydroxymelatonin', 'Acetyl-5-hydroxy-tryptamine', 'P4TO3C82WV', 'Acetamide, N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-', 'CHEMBL33103', 'CHEBI:17697', 'MFCD00005656', 'Acetamide, N-[2-(5-hydroxyindol-3-yl)ethyl]-', 'N-Acetylserotonin; Normelatonin; O-Demethylmelatonin', 'UNII-P4TO3C82WV', '3-(2-Acetamidoethyl)-5-hydroxyindole', 'ACETAMIDE, N-(2-(5-HYDROXYINDOL-3-YL)ETHYL)-', 'ACETAMIDE, N-(2-(5-HYDROXY-1H-INDOL-3-YL)ETHYL)-', 'Desmethylmelatonin', 'N-acetyl-serotonin', 'Serotonin,N-acetyl', 'N-acetyl serotonine', 'EINECS 214-916-5', 'Acetylserotonin, N-', 'Serotonin, N-acetyl-', 'Spectrum_000369', 'Spectrum3_001871', 'Spectrum4_001268', 'Spectrum5_000975', 'Lopac-A-1824', 'N-Acetyl-5-hydroxytryptamin', 'Lopac0_000044', 'BSPBio_003342', 'KBioGR_001856', 'KBioSS_000849', 'N-Acetyltryptamine,5-Hydroxy', 'MLS000859911', 'DivK1c_000668', 'SCHEMBL422165', 'SPECTRUM1500700', 'GTPL5451', 'N-Acetylserotonin; Normelatonin', 'BDBM29612', 'HMS502B10', 'KBio1_000668', 'KBio2_000849', 'KBio2_003417', 'KBio2_005985', 'KBio3_002844', 'DTXSID00153106', 'Tryptamine, N-acetyl-5-hydroxy-', 'NINDS_000668', 'HMS2235E22', 'HMS3260I09', 'HMS3372M05', 'N-Acetyl-5-hydroxytryptamine, 99%', 'Tox21_500044', 'PDSP1_001650', 'PDSP1_001789', 'PDSP1_001790', 'PDSP1_001827', 'PDSP2_001634', 'PDSP2_001772', 'PDSP2_001773', 'PDSP2_001810', 's2985', 'AKOS004120085', 'CCG-204140', 'DB04275', 'LP00044', 'SDCCGSBI-0050033.P003', 'IDI1_000668', 'NCGC00015039-01', 'NCGC00015039-02', 'NCGC00015039-03', 'NCGC00015039-04', 'NCGC00015039-05', 'NCGC00015039-06', 'NCGC00015039-07', 'NCGC00015039-09', 'NCGC00093558-01', 'NCGC00093558-02', 'NCGC00093558-03', 'NCGC00093558-04', 'NCGC00093558-05', 'NCGC00260729-01', 'AS-59415', 'SMR000326772', 'DB-007732', 'HY-107854', 'A1277', 'CS-0030736', 'EU-0100044', 'NS00014788', 'A 1824', 'A-1300', 'C00978', 'T70144', 'EN300-1699365', 'A804654', 'L000433', 'N-(2-(5-hydroxy-1H-indol-3-yl)ethyl) acetamide', 'N-Acetylserotonin;Normelatonin;O-Demethylmelatonin', 'SR-01000075660', 'N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]acetamide #', 'N-[2-(5-oxidanyl-1H-indol-3-yl)ethyl]ethanamide', 'N-ACETYL-2-(5-HYDROXYINDOL-3-YL)ETHYLAMINE', 'Q4847704', 'SR-01000075660-1', 'BRD-K26140483-001-01-3', 'N-Acetyl-5-hydroxytryptamine, >=99% (TLC), powder', 'Q27216205', '7D6F82BE-C205-424F-9F26-65CE227610C0', '2,2,2-trideuterio-N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide', 'FT-0629855', 'N-Acetyl-5-hydroxytryptamine', 'N-Acetyl-5-hydroxytryptamine', '1210-83-9']	218.105528	0.6065599999999998	positive	mcebio	pluskal_mce_1D2_N14_id
DSSYKIVIOFKYAU-UHFFFAOYSA-N	DSSYKIVIOFKYAU	CC12CCC(CC1=O)C2(C)C	CC12CCC(CC1=O)C2(C)C	camphor	['camphor', '76-22-2', 'DL-Camphor', '2-Camphanone', '2-Bornanone', '(+/-)-Camphor', '1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one', '(+)-Camphor', 'Bornan-2-one', 'Alphanon', 'Kampfer', '21368-68-3', 'Formosa camphor', 'Laurel camphor', 'Matricaria camphor', 'Camphor, synthetic', 'Bornane, 2-oxo-', '1,7,7-Trimethylnorcamphor', '464-48-2', 'Japan camphor', '2-Camphonone', 'Huile de camphre', '2-Kamfanon', 'l-(-)-Camphor', '2-Keto-1,7,7-trimethylnorcamphane', '1,7,7-Trimethylbicyclo[2.2.1]-2-heptanone', 'D-(+)-Camphor', 'Norcamphor, 1,7,7-trimethyl-', 'DTXSID5030955', 'CHEBI:36773', '4,7,7-trimethylbicyclo[2.2.1]heptan-3-one', 'DL-Bornan-2-one', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-', 'Caswell No. 155', 'SYNTHETIC CAMPHOR', 'DTXCID3010955', '1,7,7-Trimethylbicyclo(2.2.1)-2-heptanone', '1,7,7-Trimethylbicyclo(2.2.1)heptan-2-one', 'Zang Qi', 'HSDB 37', '(-)-Alcanfor', 'MFCD00074738', 'Camphor, (1R,4R)-(+)-', 'Camphor, (+/-)-', 'EINECS 200-945-0', 'EINECS 244-350-4', 'UNII-5TJD82A1ET', 'EPA Pesticide Chemical Code 015602', 'BRN 1907611', 'BRN 3196099', 'AI3-18783', '(1RS,4RS)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (.+/-.)-', 'Camphor (USP)', 'EC 200-945-0', '0-07-00-00135 (Beilstein Handbook Reference)', '4-07-00-00213 (Beilstein Handbook Reference)', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1R)-', 'Formosa', 'racemic camphor', 'NSC26351', 'DisperseYellow3', 'MFCD00064149', 'Camphor, natural', '( inverted exclamation markA)-Camphor', 'DL-2-Bornanone', '8008-51-3', '()-Camphor', 'Heet (Salt/Mix)', 'Sarna (Salt/Mix)', '(?)-Camphor', 'dl-Camphor (JP17)', '(.+/-.)-Camphor', 'SCHEMBL16068', 'Camphor, (.+/-.)-', 'MLS001055495', 'CHEMBL15768', 'DivK1c_000724', 'GTPL2422', 'HMS502E06', 'KBio1_000724', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1S)-', 'NINDS_000724', 'HMS2268A06', 'HMS3885J06', 'HY-N0808', 'Tox21_200237', 'BBL012963', 's3851', 's4516', 'STK803534', 'AKOS000118728', 'AKOS022060577', 'AC-5284', 'CCG-266237', 'CCG-266238', 'DB14156', 'LMPR0102120001', 'UN 2717', 'CAS-76-22-2', 'IDI1_000724', 'USEPA/OPP Pesticide Code: 015602', 'NCGC00090681-05', 'NCGC00090730-01', 'NCGC00090730-02', 'NCGC00090730-05', 'NCGC00257791-01', '1ST40229', 'AC-15523', 'SMR000386909', 'SY035827', 'VS-03622', '(1R,4R)-1,7,7-trimethylnorbornan-2-one', 'DB-051377', 'DB-056037', 'DB-070734', 'C1251', 'CS-0009813', 'NS00003762', '4,7,7-trimethyl-3-bicyclo[2.2.1]heptanone', 'EN300-19186', '1,7,7-trimethyl-bicyclo[2.2.1]heptan-6-one', 'C00809', 'C18369', 'D00098', 'E75814', '1,7,7-Trimethyl-bicyclo[2.2.1]heptan-2-one', 'A838646', 'Q181559', 'Q-200784', 'W-109539', 'W-110530', '(+/-)-1,7,7-trimethyl-bicyclo[2,2,1]heptane-2-one', 'F0001-0763', 'Z104473074', 'Camphor (synthetic)', 'Camphor Powder', 'dextro,laevo-camphor', 'Camphor Powder - Synthetic', 'FT-0607017', 'FT-0607018', 'FT-0608303', '(±)-Camphor', 'camphor', 'Camphor', '76-22-2']	152.120115	2.401700000000001	missing	mcebio	pluskal_mce_1D2_N14_id
DIURRJOJDQOMFC-IOWSJCHKSA-N	DIURRJOJDQOMFC	Cc1cc(C)c(C(NC(=O)Cc2cc3c(cc2)oc(C(O)c2c(C)onc2C)c3)c2ccccc2)cc1	Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1	TMP778	['TMP778', '1422053-04-0', 'CHEMBL3977048', '2-(2-((S)-(3,5-Dimethylisoxazol-4-yl)(hydroxy)methyl)benzofuran-5-yl)-N-((S)-(2,4-dimethylphenyl)(phenyl)methyl)acetamide', '2-[2-[(S)-(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide', 'SCHEMBL14677463', 'BDBM50203506', 'AKOS040740427', 'HY-102075A', 'MS-29185', 'CS-0105390', 'F90251', 'TMP778', 'TMP778', '1422053-04-0']	494.220557	5.263670000000005	both	mcebio	pluskal_mce_1D2_N14_id
VQAYFKKCNSOZKM-IOSLPCCCSA-N	VQAYFKKCNSOZKM	CNc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1	N6-Methyladenosine	['N6-Methyladenosine', '1867-73-8', 'N-Methyladenosine', '6-Methyladenosine', 'Adenosine, N-methyl-', 'N(6)-Methyladenosine', '6-Methylaminopurinosine', '6-Methylaminopurine riboside', '(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(methylamino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol', '6-Methylaminopurine D-riboside', '6-Methylaminopurine ribonucleoside', 'N6-methyladenosine (m6A)', '(N-6)-Methyladenosine', 'M6A', 'CHEBI:21891', 'N(6)-monomethyladenosine', '6-Methylaminopurine 9-ribofuranoside', 'NSC-29409', 'CHEMBL383144', 'CLE6G00625', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9H-purin-9-yl]oxolane-3,4-diol', '(2R,3S,4R,5R)-2-Hydroxymethyl-5-(6-methylamino-purin-9-yl)-tetrahydro-furan-3,4-diol', '6-Methyladenosine;N-Methyladenosine', 'UNII-CLE6G00625', 'MFCD00005739', 'NSC627045', '4rdn', '6MD', 'Prestwick_343', 'N6 -methyladenosine', 'Prestwick0_000338', 'Prestwick1_000338', 'Prestwick2_000338', 'Prestwick3_000338', 'Epitope ID:140951', 'SCHEMBL40634', 'BSPBio_000375', 'MLS002153780', 'SPBio_002296', 'BPBio1_000413', 'DTXSID6020858', 'VQAYFKKCNSOZKM-IOSLPCCCSA-N', 'HMS1569C17', 'HMS2096C17', 'HMS2234N05', 'HMS3713C17', 'HY-N0086', 'BDBM50163023', 'PDSP1_001030', 'PDSP2_001014', 's3190', 'AKOS024260287', 'CCG-220338', 'CS-3285', 'GS-6701', 'NCGC00162241-01', 'NCGC00162241-02', 'NCGC00162241-04', 'NCGC00162241-09', 'BP-58658', 'SMR001233164', '6-methylamino-9-beta-D-ribofuranosyl-Purine', 'SW196617-3', '6-methylamino-9-beta-delta-ribofuranosyl-Purine', 'EN300-255003', 'F12902', 'Purine, 6-methylamino-9-beta-D-ribofuranosyl-', 'J-700317', 'Q6951996', 'BRD-K81807412-001-03-1', 'Z2088406258', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]tetrahydrofuran-3,4-diol', '6-Methyladenosine; N-Methyladenosine', 'N6-Methyladenosine', 'N6-Methyladenosine', '1867-73-8']	281.112404	-2.329529999999999	both	mcebio	pluskal_mce_1D2_N14_id
KSMAGQUYOIHWFS-UHFFFAOYSA-N	KSMAGQUYOIHWFS	CC(Oc1c(Cl)cccc1Cl)C1=NCCN1	CC(Oc1c(Cl)cccc1Cl)C1=NCCN1	Lofexidine	['Lofexidine', '31036-80-3', 'Lofexidina', 'Lofexidinum', '2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole', 'Lofexidinum [INN-Latin]', 'Lofexidina [INN-Spanish]', '2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole', '2-[1-(2,6-dichlorophenoxy)ethyl]-2-imidazoline', '2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline', 'Britlofex', '1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-', 'Lofexidine (INN)', 'UNII-UI82K0T627', 'DTXSID7023221', 'CHEBI:51368', 'UI82K0T627', '1H-Imidazole, 2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro-', 'CHEMBL17860', 'DTXCID703221', '31036-80-3 (free base)', 'Baq-168;MDL-14042', '2-Imidazoline 2-(1-(2,6-dichlorophenoxy)ethyl)-', 'LOFEXIDINE [INN]', 'Lofexidinum (INN-Latin)', 'Lofexidina (INN-Spanish)', 'Lofexidine [INN:BAN]', '2-(1-(2,6-DICHLOROPHENOXY)ETHYL)-2-IMIDAZOLINE', '(R)-Lofexidine', 'SR-01000763628', '2-(alpha-(2,6-dichlorophenoxy)ethyl) delta-2-imidazoline', '(+)-Lofexidine; (S)-(+)-Lofexidine', 'LOFEXIDINE [MI]', 'LOFEXIDINE [VANDF]', 'LOFEXIDINE [WHO-DD]', 'Lofexidinum pound>>Britlofex', 'SCHEMBL48960', 'GTPL9868', 'HY-B1052A', 'N07BC04', 'KSMAGQUYOIHWFS-UHFFFAOYSA-N', 'HMS2090C03', 'HMS3713J03', '2-{1-[(2,6-dichlorophenyl)oxy]ethyl}-4,5-dihydro-1H-imidazole', 'BCP30596', 'Tox21_113963', 'BDBM50019646', 'ZB0288', 'AKOS015900265', 'CCG-220521', 'DB04948', 'NCGC00271513-02', 'BS-22292', 'CAS-31036-80-3', 'CS-0013650', 'NS00008164', 'A51269', 'D08141', 'AB00698543-05', 'AB00698543-07', 'AB00698543_08', 'AB00698543_09', 'EN300-7392995', 'A820699', 'J-507626', 'Q3836403', 'SR-01000763628-3', 'SR-01000763628-4', '(+)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene', '(-)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene', 'Lucemyra', 'DB-047957', 'FT-0627970', 'FT-0670834', 'FT-0670835', 'Lofexidine', 'Lofexidine', '31036-80-3']	258.032668	2.29999	positive	mcebio	pluskal_mce_1D2_N15_id
MWOOGOJBHIARFG-UHFFFAOYSA-N	MWOOGOJBHIARFG	COc1c(O)ccc(C=O)c1	COc1c(O)ccc(C=O)c1	vanillin	['vanillin', '4-Hydroxy-3-methoxybenzaldehyde', '121-33-5', 'Vanillaldehyde', 'Vanillic aldehyde', 'p-Vanillin', 'Lioxin', 'Vanilline', 'Vanilla', '3-Methoxy-4-hydroxybenzaldehyde', '4-Hydroxy-m-anisaldehyde', '2-Methoxy-4-formylphenol', 'Zimco', 'Benzaldehyde, 4-hydroxy-3-methoxy-', 'p-Hydroxy-m-methoxybenzaldehyde', '4-Hydroxy-3-methoxy-benzaldehyde', 'Methylprotocatechuic aldehyde', '4-Formyl-2-methoxyphenol', 'Vanilin', 'Vanillin (natural)', '4-Hydroxy-5-methoxybenzaldehyde', 'm-Anisaldehyde, 4-hydroxy-', 'Protocatechualdehyde, methyl-', 'FEMA No. 3107', 'vaniline', 'Rhovanil', 'Protocatechualdehyde 3-methyl ether', 'Vanillin (NF)', 'NSC 15351', 'm-Methoxy-p-hydroxybenzaldehyde', 'CCRIS 2687', 'Vanillin Melting Point Standard', 'HSDB 1027', 'Vanillin, natural', 'EINECS 204-465-2', 'NSC-15351', 'NSC-48383', 'Vanillin [NF]', 'NSC-403658', 'UNII-CHI530446X', 'BRN 0472792', 'Vanillin (Standard)', 'CHEBI:18346', '4-hydroxy-3-methoxy-benzyldehyde', 'AI3-00093', 'NPLC-0145', 'CHI530446X', 'MFCD00006942', 'CHEMBL13883', 'DTXSID0021969', 'VANILLIN (METHOXY-13C)', 'EC 204-465-2', 'H-0264', '4-08-00-01763 (Beilstein Handbook Reference)', 'NSC15351', '4-HYDROXY,3-METHOXY-BENZALDEHYDE', 'NCGC00091645-03', '4-hydroxy-3-methoxybenzaldehyde (vanillin)', 'VANILLIN (II)', 'VANILLIN [II]', 'VANILLIN (MART.)', 'VANILLIN [MART.]', 'WLN: VHR DQ CO1', 'Vanillin [USAN]', 'DTXCID301969', 'VANILLIN (EP MONOGRAPH)', 'VANILLIN [EP MONOGRAPH]', 'Vanillinum', 'Oleoresin vanilla', 'Vanilla oleoresin', 'CAS-121-33-5', '3-methoxy-4-hydroxy-benzaldehyde', 'oleo-Resins vanilla', 'V55', 'Vanillin sodium salt', 'VANILLIN [FHFI]', 'VANILLIN [HSDB]', 'VANILLIN [INCI]', 'FEMA Number 3107', 'oleo-Resins vanilla-bean', 'VANILLIN [FCC]', '4-Hydroxy-3-methoxybenzaldehyde(Vanilline)', 'VANILLIN [MI]', 'VANILLIN [VANDF]', 'methyl-Protocatechualdehyde', 'bmse000343', 'bmse000597', 'bmse010006', 'Methylprotcatechuic aldehyde', 'VANILLIN [USP-RS]', 'VANILLIN [WHO-DD]', 'SCHEMBL1213', 'MLS002303069', 'BIDD:ER0330', 'Vanillin, puriss., 99.5%', 'GTPL6412', 'SGCUT00016', '4-hydroxy 3-methoxybenzaldehyde', 'METHYLPROTOCATECHUALDEHYDE', 'FEMA 3107', 'HY-N0098R', 'Vanilla oleoresin (vanilla SPP)', '3-methoxy-4-hydroxy benzaldehyde', '4-hydroxy-3-methoxy benzaldehyde', 'VANILLIN, NATURAL [FHFI]', '3-methoxy-4-hydroxy benzoaldehyde', 'Vanillin, ReagentPlus(R), 99%', '4-hydroxy-3-(methoxy)benzaldehyde', 'HMS3651D20', 'HMS3885K07', 'Vanillin, >=97%, FCC, FG', '4-hydoxy-3-(methyloxy)benzaldehyde', 'BCP29943', 'HY-N0098', 'NSC48383', 'STR01001', 'to_000089', 'Tox21_113534', 'Tox21_201925', 'Tox21_300352', '4-hydoxy-3-(methyloxy)benz aldehyde', 'BDBM50177405', 'MFCD08702848', 'NSC403658', 's3071', 'AKOS000118929', 'Tox21_113534_1', 'CCG-266230', 'CS-W020052', 'Vanillin, tested according to Ph.Eur.', 'NCGC00091645-01', 'NCGC00091645-02', 'NCGC00091645-04', 'NCGC00091645-05', 'NCGC00091645-07', 'NCGC00254468-01', 'NCGC00259474-01', 'Vanillin, natural, >=97%, FCC, FG', 'AC-10370', 'BP-10602', 'NCI60_001085', 'SMR000156285', 'SY224451', 'Vanillin 1000 microg/mL in Acetonitrile', 'Vanillin, JIS special grade, >=98.0%', 'Vanillin, Vetec(TM) reagent grade, 98%', '3-Methoxy-4-hydroxybenzaldehyde (vanillin)', 'AM20060497', 'CS-0694801', 'H0264', 'NS00009754', 'SW219190-1', 'V0080', 'EN300-18281', 'vanillin (3-methoxy-4-hydroxy- benzaldehyde)', 'A19444', 'C00755', 'D00091', 'Q33495', '4-Hydroxy-3-methoxybenzaldehyde inclusion complex', 'Vanillin (83 degrees C) Melting Point Standard', '4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin', '4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0)', 'AC-907/21098004', 'Q-100102', 'Vanillin, TraceCERT(R), certified reference material', 'Z57772449', 'F2190-0587', 'Vanillin, European Pharmacopoeia (EP) Reference Standard', '1-(AMINOMETHYL)-CYCLOPROPANECARBOXYLICACIDETHYLESTER', 'Mettler-Toledo Calibration substance ME 51143093, Vanillin', 'Vanillin, United States Pharmacopeia (USP) Reference Standard', 'NSC 15351;NSC-15351; NSC15351 pound>>4-Hydroxy-3-methoxybenzaldehyde', 'Vanillin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H', 'Vanillin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard', 'Mettler-Toledo Calibration substance ME 51143093, Vanillin, traceable to primary standards (LGC)', 'Vanillin melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', '86884-84-6', 'Nat.Vanillin', 'Vanillin-[methoxy-13C]', 'BBL011956', 'METHYL PROTOCATECHUIC ALDEHYDE', 'STK199262', 'DB-003805', 'FT-0618639', 'FT-0669738', 'FT-0675778', 'p-Vanillin; m-Methoxy-p-hydroxybenzaldehyde; p-Hydroxy-m-methoxybenzaldehyde', 'vanillin', 'Vanillin', '121-33-5']	152.047344	0.2337699999999999	missing	mcebio	pluskal_mce_1D2_N15_id
JAMULYFATHSZJM-UHFFFAOYSA-N	JAMULYFATHSZJM	O=c1cc(N2CCOCC2)oc2c1cccc2-c1c2sc3ccccc3c2ccc1	O=c1cc(N2CCOCC2)oc2c1cccc2-c1c2sc3ccccc3c2ccc1	503468-95-9	['503468-95-9', 'NU 7441', 'NU7441', 'NU-7441', 'KU-57788', '8-(4-Dibenzothienyl)-2-(4-morpholinyl)-4H-1-benzopyran-4-one', 'NU7441 (KU-57788)', 'KU57788', '8-(dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-chromen-4-one', '8-dibenzothiophen-4-yl-2-morpholin-4-ylchromen-4-one', 'XF6ZJD5WGU', 'NU-7432', 'KU 57788', '8-dibenzothiophen-4-yl-2-morpholin-4-yl-chromen-4-one', 'CHEMBL188678', '4H-1-Benzopyran-4-one, 8-(4-dibenzothienyl)-2-(4-morpholinyl)-', 'NU-7441 (KU-57788)', '8-(Dibenzo[b,D]thiophen-4-Yl)-2-(Morpholin-4-Yl)-4h-Chromen-4-One', '2R4', 'NU7441(KU-57788)', 'UNII-XF6ZJD5WGU', 'MLS006011188', 'SCHEMBL600096', 'GTPL8010', 'CHEBI:91361', 'DTXSID60462509', '4o72', 'HMS3265K11', 'HMS3265K12', 'HMS3265L11', 'HMS3265L12', 'HMS3656N07', 'HMS3748A17', 'AMY42355', 'BCP01954', 'EX-A1331', 'BDBM50156495', 's2638', 'AKOS024457766', 'BCP9000823', 'CCG-268806', 'CP-0073', 'SB19243', 'NCGC00250377-01', 'NU7441,KU-57788', 'AC-32075', 'HY-11006', 'KU-47788', 'SMR004702957', 'DB-071172', 'SW219708-1', 'J-519349', 'BRD-K00337317-001-01-7', 'Q27088099', '8-dibenzothiophen-1-yl-2-morpholin-4-yl-chromen-4-one', '8-dibenzothiophene-4-yl-2-morpholin-4-yl-chromen-4-on', '8-(Dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one', '2-(MORPHOLIN-4-YL)-8-{8-THIATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAEN-6-YL}CHROMEN-4-ONE', 'FT-0673167', 'NU-7441 - KU-57788', '503468-95-9', 'KU-57788', '503468-95-9']	413.108564	4.518500000000004	positive	mcebio	pluskal_mce_1D2_N15_id
AURFZBICLPNKBZ-FZCSVUEKSA-N	AURFZBICLPNKBZ	CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Isopregnanolone	['Isopregnanolone', 'Allopregnanolone', '516-55-2', 'Sepranolone', 'Alloepipregnanolone', '5alpha-Pregnan-3beta-ol-20-one', 'Allopregnan-3beta-ol-20-one', '3beta-Hydroxy-5alpha-pregnan-20-one', 'Isoallopregnanolone', 'Epiallopregnanolone', 'NSC 97078', '3beta-hydroxy-5alpha-pregnane-20-one', 'Sepranolone [INN]', '3-beta-Hydroxy-5-alpha-pregnan-20-one', 'U 0949', '(3beta,5alpha)-3-hydroxypregnan-20-one', '3P8Z6V53MU', 'CHEMBL2057301', 'CHEBI:11909', 'NSC-97078', 'UC1010', 'UC-1010', '3-beta-Allopregnanolone', 'U-0949', '3.beta.-Hydroxy-5.alpha.-tetrahydroprogesterone', 'Pregnan-20-one, 3-hydroxy-, (3.beta.,5.alpha.)-', 'Allopregnan-3.beta.-ol-20-one', '3b-hydroxy-5a-pregnan-20-one', '5-alpha-Dihydropregnenolone', '5a-Dihydropregnenolone', '3.beta.-Hydroxy-5.alpha.-pregnan-20-one', 'Pregnan-20-one, 3-hydroxy-, (3beta,5alpha)-', 'EINECS 208-224-2', 'Allopregnan-3b-ol-20-one', 'UNII-3P8Z6V53MU', '5a-Pregnan-3b-ol-20-one', '3beta-Hydroxy-5alpha-tetrahydroprogesterone', '5.alpha.-Pregnan-3.beta.-ol-20-one', '5.alpha.-Pregnane-3.beta.-ol-20-one', '1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone', '3b-Allopregnanolone', '5.alpha.-Pregnan-20-one, 3.beta.-hydroxy-', '5alpha-Pregnan-20-one, 3beta-hydroxy-', '?ALLOPREGNANOLONE', '(3beta,5alpha)-3-Hydroxy-pregnan-20-one', '5-alpha-Pregnan-20-one, 3-beta-hydroxy-', '3.beta.-Allopregnanolone', '3beta-tetrahydroprogesterone', '5.alpha.-Dihydropregnenolone', '5a-Pregnane-3b-ol-20-one', 'Pregnan-20-one, 3-hydroxy-, (3-beta,5-alpha)-', 'SCHEMBL598848', 'Allopregnane-3.beta.-ol-20-one', 'DTXSID001023710', '3-?-hydroxy-5-?-pregnan-20-one', '3b-Hydroxy-5a-tetrahydroprogesterone', '5-alpha-Pregnan-3-beta-ol-20-one', 'BDBM50388495', 'LMST02030173', '3b-Hydroxy-5a,17b-pregnan-20-one', 'AKOS027250789', 'DB12972', 'UC 1010', 'AS-82855', '3-Deoxo-3b-hydroxy-5a-dihydroprogesterone', 'HY-113307', 'CS-0059559', 'NS00014713', 'ALLOPREGNAN-3.BETA.-OL-20-ONE [MI]', '3-Hydroxypregnan-20-one, (3.beta.,5.alpha.)-', 'Q18352362', '3beta-Hydroxy-5alpha-pregna-20-one', 'Pregnan-20-ne, 3-ydroxy-, (3,5)-', 'Isopregnanolone', 'Alloepipregnanolone', '516-55-2']	318.25588	4.595200000000005	missing	mcebio	pluskal_mce_1D2_N15_id
LPMXVESGRSUGHW-HBYQJFLCSA-N	LPMXVESGRSUGHW	CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O	ouabain	['ouabain', 'G-Strophanthin', 'Ouabaine', 'Gratus strophanthin', 'Ouabagenin L-rhamnoside', 'Oubain', 'Purostrophan', 'Ouabain anhydrous', 'Acocantherin', '630-60-4', 'Astrobain', 'Gratibain', 'Ouabain octahydrate', 'Strophoperm', 'Ouabagenin-L-rhamnosid', 'Strophalen', 'Kombetin', 'Strodival', 'Uabaina', 'Acocantherine', 'Rectobaina', 'Solufantina', 'Strophosan', 'G-Strophicor', 'Strophantin-g', 'CHEBI:472805', 'G-Strophanthin (JAN)', 'NSC-25485', 'Uabanin', 'MLS000069786', 'CHEMBL222863', 'DTXSID0043765', '5ACL011P69', 'Quabain', 'SMR000058492', 'Strophanthin-G', 'G-STROPHANTHIN [JAN]', '3-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide', 'Card-20(22)-enolide, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxy-, (1.beta.,3.beta.,5.beta.,11.alpha.)-', 'OBN', 'Ouabain, Octahydrate', 'DTXCID8023765', 'Cardiac glycoside', '4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one', 'CAS-630-60-4', 'Ouabagenin-L-rhamnosid [German]', 'SR-01000076047', '11018-89-6', 'CCRIS 965', 'UNII-5ACL011P69', 'HSDB 3519', '1ibg', 'NCGC00163473-01', '3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', 'CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1,5,11,14,19-PENTAHYDROXY-, (1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-', 'C29H44O12.8H2O', 'EINECS 211-139-3', 'NSC 25485', 'BRN 0101712', '3a3y', 'Opera_ID_395', 'OUABAIN [MI]', 'OUABAIN [MART.]', 'Prestwick0_000471', 'Prestwick1_000471', 'Prestwick2_000471', 'Prestwick3_000471', 'OUABAIN [WHO-DD]', 'Epitope ID:161502', 'O 3125', 'G-STROPHANTHIN [MI]', 'Lopac0_000943', 'SCHEMBL15433', 'BSPBio_000602', '5-18-05-00625 (Beilstein Handbook Reference)', 'Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,5,11,14,19-pentahydroxy-, (1beta,3beta,5beta,11alpha)-', 'SPBio_002541', 'OUABAIN [EP MONOGRAPH]', 'BPBio1_000664', 'cid_439501', 'GTPL4826', 'OUABAIN ANHYDROUS [HSDB]', 'REGID_for_CID_439501', '3n23', 'HMS2089J19', 'HMS2235A07', 'HMS3262N08', 'Tox21_110024', 'Tox21_112057', 'Tox21_301547', 'Tox21_500943', 'BDBM50286739', 'HB1140', 'AKOS024285581', 'Tox21_112057_1', 'CCG-205024', 'CCG-208243', 'DB01092', 'LP00943', 'SDCCGSBI-0050917.P002', '3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-1,5,11alpha,14,19-pentahydroxycard-20(22)-enolide', '3-(6-Deoxy-alpha-L-mannopyranosyloxy)-1,5,11a,14,19-pentahydroxycard-20(22)-enolide', 'SMP1_000142', 'NCGC00013319-01', 'NCGC00015769-13', 'NCGC00015769-17', 'NCGC00015769-30', 'NCGC00015769-32', 'NCGC00017394-02', 'NCGC00017394-07', 'NCGC00017394-11', 'NCGC00255970-01', 'NCGC00261628-01', 'NCGC00263656-01', 'EU-0100943', 'NS00003260', 'C01443', 'D00112', 'EN300-19631221', 'Q285911', 'SR-01000721848', 'SR-01000076047-1', 'SR-01000076047-5', 'SR-01000721848-2', 'SR-01000721848-4', 'BRD-K35708212-331-03-1', '3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11alpha,14,19-pentahydoxycard-20(22)-enolide', '(1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1,5,11,14,19-PENTAHYDROXYCARD-20(22)-ENOLIDE', '(1alpha,3beta,5beta,11alpha,17alpha)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide', '3-[(6-Deoxy-.alpha.-L-mannopyranosyl)oxy]-1,5,11.alpha.,14,19-pentahydroxycard-20(22)-enolide', '4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-((1R,3S,5S,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-[(1R,3aS,3bR,5aS,7S,9R,9aR,9bS,10R,11aR)-3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one', '4-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', '4-[(R)-1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', '4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', '4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one(Ouabain)', 'Ouabain4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', 'Ouabain (Octahydrate)', 'Acocantherin octahydrate', 'Strophantine octahydrate', 'Acocantherine;G-Strophanthin', '1K0J875G48', 'NSC-757425', 'Quabain octahydrate', 'Ouabain [USP]', 'penta[a]phenanthren-17-yl]-2H-furan-5-one;octahydrate', 'UNII-1K0J875G48', '3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclo', 'Prestwick_370', 'MFCD00149240', 'OUABAINOCTAHYDRATE', 'CHEMBL1889436', 'DTXSID7040730', 'HMS1569O04', 'HMS2096O04', 's4016', 'CCG-270416', 'NSC 757425', 'NCGC00017394-06', 'NCGC00094248-05', 'AC-32942', 'CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1,5,11,14,19-PENTAHYDROXY-, OCTAHYDRATE, (1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-', 'Ouabain octahydrate, >=95% (HPLC), powder', 'C71351', 'SR-01000076047-6', 'Q27252519', 'Ouabain, European Pharmacopoeia (EP) Reference Standard', 'Ouabain, Pharmaceutical Secondary Standard; Certified Reference Material', '3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;octahydrate', 'Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,5,11,14,19-pentahydroxy-, octahydrate, (1beta,3beta,5beta,11alpha)-', 'Acocantherine; G-Strophanthin', 'ouabain', 'Ouabain (Octahydrate)', '11018-89-6']	584.283277	-1.5149999999999972	both	mcebio	pluskal_mce_1D2_N15_id
HMJIYCCIJYRONP-UHFFFAOYSA-N	HMJIYCCIJYRONP	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12	isradipine	['isradipine', '75695-93-1', 'DynaCirc', 'Isradipin', 'Prescal', 'Lomir', 'Isrodipine', 'Dynacirc CR', 'Esradin', 'Clivoten', 'Dynacrine', 'Isradipinum [Latin]', 'PN 200-110', 'Isradipino [Spanish]', 'PN-200-110', 'Isradipino', 'Isradipinum', 'Rebriden', '(+-)-Isradipine', 'DynaCire', 'DynaCire CR', 'PN 200', '(+/-)-Isradipine', '3-isopropyl 5-methyl 4-(benzo[c][1,2,5]oxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '131970-21-3', '3-O-methyl 5-O-propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'UNII-YO1UK1S598', 'NSC-759892', 'YO1UK1S598', '3,5-Pyridinedicarboxylic acid, 4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester', 'DTXSID4023179', 'MFCD00153820', '3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester', 'DTXCID203179', 'Isradipine [USAN:USP:INN:BAN]', 'Isradipinum (Latin)', 'NSC 759892', 'ISRADIPINE (MART.)', 'ISRADIPINE [MART.]', 'ISRADIPINE (USP-RS)', 'ISRADIPINE [USP-RS]', '3,5-Pyridinedicarboxylic acid, 4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester, (+-)-', 'Isradipine (Dynacirc)', 'ISRADIPINE (EP MONOGRAPH)', 'ISRADIPINE [EP MONOGRAPH]', 'ISRADIPINE (USP MONOGRAPH)', 'ISRADIPINE [USP MONOGRAPH]', 'Isradipine (USAN:USP:INN:BAN)', 'Icaz', 'C19H21N3O5', '3,5-PYRIDINEDICARBOXYLIC ACID, 4-(4-BENZOFURAZANYL)-1,4-DIHYDRO-2,6-DIMETHYL-, METHYL 1-METHYLETHYL ESTER, (+/-)-', '3-methyl 5-propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'ISOPROPYL METHYL (+/-)-4-(4-BENZOFURAZANYL)-1,4-DIHYDRO-2,6-DIMETHYL-3,5-PYRIDINEDICARBOXYLATE', 'SMR000466320', 'SMR002529690', 'DynaCirc (TN)', 'Isradipine (USP/INN)', 'SR-01000597526', 'isradipina', 'NCGC00016931-01', 'Isradipine; Methyl 1-methylethyl (4RS)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '(plusmn)-isradipine', 'CAS-75695-93-1', 'PN200-110', 'Isopropyl methyl (+-)-4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'Spectrum_000218', 'ISRADIPINE [MI]', 'PN-200110', 'ISRADIPINE [INN]', 'Prestwick0_001021', 'Prestwick1_001021', 'Prestwick2_001021', 'Prestwick3_001021', '(.+/-.)-Isradipine', 'ISRADIPINE [USAN]', 'ISRADIPINE [VANDF]', 'CHEMBL1648', 'ISRADIPINE [WHO-DD]', 'SCHEMBL34555', 'BSPBio_001201', 'KBioSS_000698', '4-(4-Benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methylethyl ester', 'MLS000759425', 'MLS001424076', 'MLS002154106', 'MLS003915633', 'MLS006010138', 'O5-methyl O3-propan-2-yl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'SPBio_003062', 'BPBio1_001323', 'CHEBI:6073', 'CHEMBL315436', 'GTPL4488', 'CHEMBL3211306', 'ISRADIPINE [ORANGE BOOK]', 'KBio2_000698', 'KBio2_003266', 'KBio2_005834', 'C08CA03', 'HMS1571M03', 'HMS2051J12', 'HMS2098M03', 'HMS2235O12', 'HMS3268D21', 'HMS3393J12', 'HMS3413A15', 'HMS3655C17', 'HMS3677A15', 'HMS3715M03', 'HMS3884E06', 'Pharmakon1600-02300234', 'BCP06719', 'HY-B0233', 'Benzo[1,2,5]oxadiazol-4-aldehyde', 'Tox21_110690', 'BDBM50436176', 'HB1223', 'NSC759892', 's1662', 'AKOS015895129', 'Isradipine, >=98% (HPLC), solid', 'Tox21_110690_1', 'AC-8539', 'CCG-101027', 'CCG-213711', 'DB00270', 'HS-0085', 'NC00277', 'Isopropyl Methyl 4-(4-Benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'NCGC00025341-01', 'NCGC00025341-02', 'NCGC00025341-03', 'NCGC00025341-06', '3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester (9CI)', '4-(2,1,3-Benzooxadiazol-4-yl)-2.6-dimethyl-1,4-dihydro-3-isopropyloxycarbonylpyridine-5-carboxylic Acid Methyl Ester', '4-(2,1,3-Benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinecarboxylic acid methyl 1-methylethyl ester', '4-(4-Benzofurazanyl)-1,-4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methhylethyl ester', '4-(4-Benzofurazanyl)-1,-4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methylethyl ester', '4-(4-Benzofurazanyl)-1,4-dihydro-2,-6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methylethyl ester', 'isopropyl 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-3-pyridinecarboxylate', 'methyl 1-methylethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'PD002963', 'PD033063', 'DB-055981', 'DB-230560', 'AB00514007', 'I0876', 'NS00004669', 'SW220017-1', 'D00349', 'AB00514007_02', 'AB00514007_03', 'EN300-19741623', 'Q414873', 'J-513454', 'SR-01000597526-1', 'SR-01000597526-2', 'SR-01000597526-8', 'BRD-A90799790-001-03-3', 'BRD-A90799790-001-10-8', 'Isradipine, European Pharmacopoeia (EP) Reference Standard', 'Isradipine, United States Pharmacopeia (USP) Reference Standard', 'Isopropyl Methyl 4-(2,1,3-Benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimet', '3,5-Pyridinedicarboxylic acid, 4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester, (.+/-.)-', '3-Isopropyl 5-methyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate #', '4-(2,1,3-Benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydro-3-isopropyloxycarbonyl-pyridine-5-carboxylic acid methyl ester', '4-(4-Benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic Acid Isopropyl Methyl Ester', 'Isopropyl methyl (.+/-.)-4-(4-benzfurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'Isopropyl methyl (.+/-.)-4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'Isopropyl methyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate', 'Isopropyl methyl(+-)-4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', '(-)-Isradipine', '(non-Isotopelabelled)Isradipine-d7', 'ACT02697', 'FT-0627542', 'isradipine', 'Isradipine', '75695-93-1']	371.148121	2.09907	both	mcebio	pluskal_mce_1D2_N15_id
RSAIVLRELNGZEY-UHFFFAOYSA-N	RSAIVLRELNGZEY	COc1cc(OC)c(CCC(=O)c2ccc(O)cc2)cc1	COc1cc(OC)c(CCC(=O)c2ccc(O)cc2)cc1	Loureirin A	['Loureirin A', '119425-89-7', '3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one', 'LoureirinA', 'CHEMBL253779', 'SCHEMBL7187176', 'RSAIVLRELNGZEY-UHFFFAOYSA-N', 'DTXSID201318286', 'HY-N1505', 'LMPK12120602', 'MFCD10566607', 's3241', 'ZB1869', 'AKOS030573608', 'CS-7883', 'AC-34430', 'AS-78728', '3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-on', 'FT-0715269', 'Loureirin A', 'Loureirin A', '119425-89-7']	286.120509	1.72825	missing	mcebio	pluskal_mce_1D2_N15_id
RZRPTBIGEANTGU-IRIMSJTPSA-N	RZRPTBIGEANTGU	CC12CC(=O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12	ADRENOSTERONE	"['ADRENOSTERONE', '382-45-6', 'Androst-4-ene-3,11,17-trione', ""Reichstein's substance G"", 'Andrenosterone', '4-Androstene-3,11,17-trione', '11-Ketoandrostenedione', '11-Oxy-4-androstenedione', '11-Oxoandrostenedione', '11-Keto-androstenedione', '11-OXO', 'NSC 12166', 'MLS000028712', 'MLS001146874', 'AE4E9102GY', 'CHEBI:2495', '11-oxoandrost-4-ene-3,17-dione', 'NSC-12166', 'SMR000059216', '(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione', '(+)-Adrenosterone', '(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,10,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17(2H)-trione', '82043-34-3', 'adrenoterone', 'UNII-AE4E9102GY', 'Adrenosteron', '?Adrenosterone', 'C19H24O3', 'EINECS 206-843-2', 'Adrenosterone, 98%', '(+/-)-Adrenosterone', 'Opera_ID_1090', 'Prestwick0_000899', 'Prestwick1_000899', 'Prestwick2_000899', 'Prestwick3_000899', 'ADRENOSTERONE [MI]', 'bmse000522', 'BSPBio_000718', 'Androst-4-ene-3,17-trione', 'SCHEMBL329751', 'SPBio_002927', 'BPBio1_000790', 'CHEMBL485683', '11-oxo4-androstene-3,17-dione', 'DTXSID301020915', 'DTXSID801019311', 'HMS1570D20', 'HMS2097D20', 'HMS2231O24', 'HMS3714D20', '(8S,9S,10R,13S,14S)-10,13-dimethyl-7,8,10,12,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17(2H,6H,9H)-trione', 'NSC12166', 'MFCD00003606', 's4773', 'AKOS015919184', 'CCG-220899', 'CS-1756', 'NCGC00179466-01', '911474-75-4', 'AS-56448', 'HY-17462', 'Adrenosterone (1.0mg/ml in Acetonitrile)', 'AB00513953', 'NS00042221', 'C05285', 'D88432', 'SR-01000721947', 'Q-200602', 'Q4684756', 'SR-01000721947-3', 'BRD-K17368287-001-03-5', '793B9701-82B7-46F0-BDC7-04C33B82723A', '(1S,2R,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14,17-trione', '(8S,10R,13S)-10,13-Dimethyl-1,2,6,7,8,9,10,12,13,14,15,16-dodecahydro-cyclopenta[a]phenanthrene-3,11,17-trione', '2,5,8(6H)-Chrysenetrione, 7-((acetyloxy)methyl)-3,4,4a,4b,6a,7,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-4a,6a-dimethyl-, (4aR,4bS,6aS,7R,10aS,10bS)-', '4-Androsten-3,11,17-trione', 'ADRENOSTERONE', 'Adrenosterone', '382-45-6']"	300.172545	3.2664000000000017	missing	mcebio	pluskal_mce_1D2_N15_id
PTOIAAWZLUQTIO-GXFFZTMASA-N	PTOIAAWZLUQTIO	CCC(=O)NCC1CC1c1c2CCOc2ccc1	CCC(=O)NC[C@@H]1C[C@H]1c1c2CCOc2ccc1	Tasimelteon	['Tasimelteon', '609799-22-6', 'Hetlioz', 'VEC-162', 'BMS-214778', 'VEC 162', 'BMS 214778', 'tasimelteonum', 'UNII-SHS4PU80D9', 'SHS4PU80D9', 'BMS214778', 'CHEBI:79042', 'HETLIOZ LQ', 'BMS-214,778', 'DTXSID70209826', 'N-(((1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl)methyl)propionamide', 'N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide', 'N-{[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl}propanamide', 'TASIMELTEON (MART.)', 'TASIMELTEON [MART.]', 'N-((2-(2,3-dihydro-4-benzofuranyl)cyclopropyl)methyl)propanamide', 'N-(((1R,2R)-2-(2,3-Dihydro-1-benzofuran-4-yl)cyclopropyl)methyl)propanamide', 'Propanamide, N-(((1R,2R)-2-(2,3-dihydro-4-benzofuranyl)cyclopropyl)methyl)-', 'Tasimelteon [USAN]', 'Tasimelteon [USAN:INN]', 'HetliozLQ', 'N-([(1r,2r)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl)propanamide', 'BMS-214778;VEC-162', 'Hetlioz (TN)', 'TASIMELTEON [MI]', 'TASIMELTEON [INN]', 'Tasimelteon (USAN/INN)', 'TASIMELTEON [VANDF]', 'TASIMELTEON [WHO-DD]', 'GTPL7393', 'SCHEMBL3505912', 'CHEMBL2103822', 'Tasimelteon, >=98% (HPLC)', 'AMY6925', 'DTXCID20132317', 'N05CH03', 'TASIMELTEON [ORANGE BOOK]', 'PTOIAAWZLUQTIO-GXFFZTMASA-N', 'HMS3885L17', 'BCP07180', 'EX-A2729', 'MFCD09033789', 's4281', 'AKOS025149360', 'AC-6143', 'CCG-266915', 'CS-5512', 'DB09071', 'NCGC00522560-01', 'AS-35291', 'HY-14803', 'NS00034514', 'T3813', 'D09388', 'EN300-20605494', 'Q7687250', '(trans)-N-[[2-(2,3-dihydrobenzofuran-4-yl) cyclopropyl]methyl]propanamide', '(trans)-N-[[2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]methyl]propanamide', '(-)-(trans)-N-[[2-(2,3-Dihydrobenzofuran-4-yl)cycloprop-1-yl] methyl]propanamide', 'ACT06729', 'J3.640.465E', 'BMS-214778; VEC-162', 'Tasimelteon', 'Tasimelteon', '609799-22-6']	245.141579	1.6793699999999998	positive	mcebio	pluskal_mce_1D2_N15_id
SHCBCKBYTHZQGZ-CJPZEJHVSA-N	SHCBCKBYTHZQGZ	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C	34080-08-5	['34080-08-5', '(20S)-Protopanaxatriol', 'Protopanaxatriol', 'Protopanaxtriol', '20(S)-protopanaxatriol', '20S-Protopanaxatriol', 'ZMK19P3WMP', 'CHEBI:75951', 'dammar-24-ene-3beta,6alpha,12beta,20-tetrol', '(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol', 'g-PPT', '20(S)-APPT;g-PPT', 'hemomex-s', 'MFCD11041271', 'UNII-ZMK19P3WMP', 'CHEMBL255683', '3-Deoxy-3-oxo-20(S)-protopanaxatriol; 3-Keto-20(S)-protopanaxatriol', 'SCHEMBL12935862', 'DTXSID30955635', 'HY-N0835', 'PANAXOSIDE A AGLYCONE A.PHI.', 'AKOS030526137', '(20S)-Protopanaxatriol (~91% HPLC)', 'protopanaxatriol-type ginsenoside aglycone', 'AC-33941', 'AS-56622', 'C20716', 'Q27896342', '(3beta,6alpha,12beta)-dammar-24-ene-3,6,12,20-tetrol', 'Dammar-24-ene-3,6,12,20-tetrol, (3beta,6alpha,12beta)-', '(3.BETA.,6.ALPHA.,12.BETA.)-DAMMAR-24-ENE-3,6,12,20-TETROL', 'DAMMAR-24-ENE-3,6,12,20-TETROL, (3.BETA.,6.ALPHA.,12.BETA.)-', 'DAMMAR-24-ENE-3.BETA.,6.ALPHA.,12.BETA.,20-TETROL, (20S)-', '20(S)-APPT', '179799-20-3', '20(S)-APPT; g-PPT', '34080-08-5', '(20S)-Protopanaxatriol', '34080-08-5']	476.38656	5.471400000000008	both	mcebio	pluskal_mce_1D2_N15_id
MBRLOUHOWLUMFF-UHFFFAOYSA-N	MBRLOUHOWLUMFF	COc1ccc2ccc(=O)oc2c1CC=C(C)C	COc1ccc2ccc(=O)oc2c1CC=C(C)C	Osthole	['Osthole', 'Osthol', '484-12-8', 'Ostole', 'Ostol', '7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one', '7-Methoxy-8-isopentenylcoumarin', '2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-', '7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one', '8-(3-Methyl-2-butenyl)herniarin', '7-methoxy-8-(3-methyl-2-buten-1-yl)-2H-chromen-2-one', '7-methoxy-8-(3-methyl-2-butenyl)coumarin', 'NSC 31868', 'UNII-XH1TI1759C', 'Coumarin, 7-methoxy-8-(3-methyl-2-butenyl)-', 'XH1TI1759C', '7-METHOXY-8-(3-METHYL-2-BUTENYL)-COUMARIN', 'NSC-31868', 'CHEMBL52229', 'CHEBI:69832', 'HSDB 8479', 'NSC31868', 'MFCD00076049', '7-methoxy-8-(3-methyl-2-butenyl)-2h-1-benzopyran-2-one', '7-METHOXY-8-(3-METHYLBUT-2-ENYL)-2-CHROMENONE', 'SMR000156202', 'Osthole (Osthol)', 'A0O', 'Osthole,(S)', '7-Methoxy-8-(3-methyl-but-2-enyl)-chromen-2-one', 'Spectrum_001542', 'SpecPlus_000946', 'OSTHOLE [INCI]', 'OSTHOLE [MI]', '7-methoxy-8-(3-methylpent-2-enyl)coumarin', 'Spectrum2_000723', 'Spectrum3_001645', 'Spectrum4_001687', 'Spectrum5_000334', 'Osthole, analytical standard', 'Oprea1_642606', 'Oprea1_873803', 'SCHEMBL50436', 'BSPBio_003369', 'KBioGR_001954', 'KBioSS_002022', 'MLS000574904', 'MLS001048988', 'MLS006011425', 'DivK1c_007042', 'SPECTRUM1504165', 'SPBio_000646', 'MEGxp0_000155', 'ACon1_002155', 'GTPL10302', 'KBio1_001986', 'KBio2_002022', 'KBio2_004590', 'KBio2_007158', 'KBio3_002589', 'DTXSID20197507', 'HMS2267O21', 'HMS3656A07', 'AMY40671', 'BCP10832', 'HY-N0054', 'BBL013019', 'BDBM50240512', 'CCG-40172', 's2337', 'STK396321', 'AKOS000277663', 'AC-8041', 'DS-0881', 'SDCCGMLS-0066780.P001', 'NCGC00095694-01', 'NCGC00095694-02', 'NCGC00095694-03', 'NCGC00095694-05', 'NCGC00095694-06', 'WLN: T66 BOVJ IO1 J2UY1&1', 'NS00031794', 'O0426', 'SW219438-1', 'C09280', 'A827530', 'Osthole, primary pharmaceutical reference standard', 'SR-01000721624', 'Q-100535', 'Q4338679', 'SR-01000721624-4', 'BRD-K78294846-001-03-3', '7-Methoxy-8-(3-methyl-2-butenyl)-2H-chromen-2-one #', '7-methoxy-8-(3-methylbut-2-enyl)-1-benzopyran-2-one', 'Osthole, European Pharmacopoeia (EP) Reference Standard', '7-Methoxy-8-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one', '1440642-68-1', 'InChI=1/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H', '7-methoxy-8-(3-methylbut-2-enyl)-2H-chromen-2-one', 'FT-0601535', 'Osthol; NSC 31868', 'Osthole', 'Osthole', '484-12-8']	244.109944	3.2646500000000014	positive	mcebio	pluskal_mce_1D2_N16_id
JDVVGAQPNNXQDW-TVNFTVLESA-N	JDVVGAQPNNXQDW	OC1CN2CCC(O)C2C(O)C1O	O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12	castanospermine	['castanospermine', '79831-76-8', 'Castinospermine', '1,6,7,8-Tetrahydroxyoctahydroindolizine', '6-Epicastanospermine', '(1S,6S,7R,8R,8aR)-1,6,7,8-Tetrahydroxyindolizidine', '(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol', 'MFCD00017555', '(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol', 'CHEBI:27860', 'Q0I3184XM7', '79831-76-8 (free base)', 'NSC-625381', '(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetraol', '(1S-(1alpha,6beta,7alpha,8beta,8alphabeta))-octahydro-1,6,7,8-indolizinetetrol', 'CTS', 'SR-01000597675', 'NSC 625381', 'UNII-Q0I3184XM7', 'Indolizine der.', 'NSC625381', '2cbu', 'Octahydro-indolizine-1,6,7,8-tetraol', 'CID54445', 'CAST', '(1S,6S,7R,8R,8aR)-Octahydro-1,6,7,8-indolizinetetrol', 'MolMap_000013', 'UPCMLD-DP122', 'CASTANOSPERMINE [MI]', 'SCHEMBL61040', 'BSPBio_001552', 'KBioGR_000272', 'KBioSS_000272', 'MLS000028641', 'CHEMBL311226', 'UPCMLD-DP122:001', 'UPCMLD-DP122:002', 'UPCMLD-DP122:003', 'BCBcMAP01_000133', 'BDBM36388', 'KBio2_000272', 'KBio2_002840', 'KBio2_005408', 'KBio3_000543', 'KBio3_000544', 'JDVVGAQPNNXQDW-TVNFTVLESA-N', 'Bio1_000396', 'Bio1_000885', 'Bio1_001374', 'Bio2_000272', 'Bio2_000752', 'DTXSID601026043', 'HMS1361N14', 'HMS1791N14', 'HMS1989N14', 'HMS2232G11', 'HMS3266B08', 'HMS3402N14', 'HMS3414H05', 'HMS3678H05', 'HY-N2022', 'AKOS024458634', 'CCG-208170', 'CS-5633', 'DB01816', 'IDI1_034022', 'SMP1_000059', 'NCGC00024773-02', 'NCGC00024773-04', 'SMR000059227', 'NS00069171', 'Octahydro-indolizine-1,6,7,8-tetraol, 13', 'C02256', 'EN300-7407999', 'Q753104', 'SR-01000597675-1', 'SR-01000597675-4', 'W-203822', 'CASTANOSPERMINE FROM CASTANOSPERMUM AUSTRALE SEEDS', '81041B9A-D148-44DC-A86D-C78D6ABF9633', '(1S,6S,7R,8R,8aR)-1,6,7,8-Tetrahydroxyindolizidine, 98%', '1,6,7,8-Indolizinetetrol, octahydro-,?(1S,6S,7R,8R,8aR)-', '[1S-(1?,6?,7?,8?,8a?)]-Octahydro-1,6,7,8-indolizinetetrol', 'Castanospermine, >=94% (GC), BioUltra, from Castanospermum australe seeds', '1,6,7,8-Indolizinetetrol, octahydro-, (1S-(1alpha,6beta,7alpha,8beta,8abeta))-', '6,7-Diepicastanospermine', 'castanospermine', 'Castanospermine', '79831-76-8']	189.100108	-2.482099999999999	positive	mcebio	pluskal_mce_1D2_N16_id
QFDRTQONISXGJA-UHFFFAOYSA-N	QFDRTQONISXGJA	Cn1c(=O)[nH]c2c([nH]c(=O)[nH]2)c1=O	Cn1c(=O)[nH]c2c([nH]c(=O)[nH]2)c1=O	1-Methyluric acid	['1-Methyluric acid', '708-79-2', '1-Methyl-2,6,8-trihydroxypurine', '1-Methyl-1H-purine-2,6,8(3H,7H,9H)-trione', '1-Methylurate', '1-Methyl-7,9-dihydro-3H-purine-2,6,8-trione', '1-methyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione', '2WS4HQ639J', '1173022-91-7', 'CHEBI:68441', '1-Methyluric acid-13C4,15N3', '1MUA', 'UNII-2WS4HQ639J', 'EINECS 211-905-7', '1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1-methyl-', '7,9-Dihydro-1-methyl-1H-purine-2,6,8(3H)-trione', 'Uric acid, 1-methyl-', 'CHEMBL793', 'SCHEMBL235671', '1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1-methyl-', 'DTXSID70221063', 'MFCD00042987', 'AKOS027320548', 'CS-W010747', 'HY-W010031', '1-Methyluric acid, >=98.0% (HPLC)', '1-U', 'PD099505', 'DB-081567', 'NS00014653', 'G12110', '6-hydroxy-1-methyl-7,9-dihydropurine-2,8-dione', 'W-203591', 'Q27136940', '1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione', 'FT-0672361', 'FT-0672362', '1-Methyluric acid', '1-Methyluric acid', '708-79-2']	182.04399	0.5144499999999996	negative	mcebio	pluskal_mce_1D2_N16_id
METKIMKYRPQLGS-GFCCVEGCSA-N	METKIMKYRPQLGS	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	(R)-(+)-Atenolol	['(R)-(+)-Atenolol', '(R)-Atenolol', '56715-13-0', '(+)-Atenolol', 'R(+)-Atenolol', '(R)-2-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide', 'Atenolol, (+)-', 'R-(+)-Atenolol', '(+)-(R)-Atenolol', 'YG132I00WY', 'DTXSID0045753', 'CHEBI:55352', 'MFCD00074917', 'Prenormin', 'Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, (R)-', 'DTXCID8025753', 'Vasaten', '2-{4-[(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide', '2-[4-({(2R)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide', 'SMR000326747', 'SR-01000075276', 'UNII-YG132I00WY', 'RS-atenolol', 'Benzeneacetamide, 4-[(2R)-2-hydroxy-3-[(1-methylethyl)amino]propoxy]-', 'BENZENEACETAMIDE, 4-((2R)-2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-', 'NCGC00093636-03', '2TN', 'atenolol-(+)', 'CAS-56715-13-0', 'atenolol-(+/-)', 'Prestwick0_000953', 'Prestwick1_000953', 'Prestwick2_000953', 'Prestwick3_000536', 'ATENOLOL, (R)-', 'Lopac0_000146', 'SCHEMBL18120', 'BSPBio_000551', '2-(4-(2-Hydroxy-3-(Isopropylamino)propoxy)phenyl)ethanamide', 'MLS001332497', 'MLS001332498', 'MLS002154070', 'BIDD:GT0478', 'SPBio_003095', 'BPBio1_000607', 'CHEMBL1230004', '(R)-(+)-Atenolol, 99%', 'HMS1570P08', 'HMS2096L13', 'HMS2235G14', 'HMS3713L13', 'HY-B2111', 'Tox21_111211', '2-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide', 'GEO-02767', 'AKOS017343045', 'Tox21_111211_1', 'CCG-204241', 'DB06987', 'GS-0675', 'NCGC00015007-14', 'NCGC00093636-04', 'NCGC00093636-05', 'A-142', 'AB00513974', 'CS-0020257', 'EU-0100146', 'H11709', '(R)-(+)-Atenolol;(R)-Atenolol;(+)-Atenolol', 'AB00513974_06', 'EN300-24409966', 'J-200025', 'SR-01000075276-1', 'SR-01000075276-2', 'BRD-K68075732-001-03-5', 'Q27095897', '(R)-(+)-ATENOLOL; (R)-ATENOLOL; (+)-ATENOLOL', '(+)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide', '(R)-(+)-Atenolol', '(R)-(+)-Atenolol', '56715-13-0']	266.163043	-0.0650199999999993	positive	mcebio	pluskal_mce_1D2_N16_id
MBMBGCFOFBJSGT-KUBAVDMBSA-N	MBMBGCFOFBJSGT	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	Docosahexaenoic acid	['Docosahexaenoic acid', 'Doconexent', '6217-54-5', 'Cervonic acid', 'cis-4,7,10,13,16,19-Docosahexaenoic acid', 'Docosahexaenoate', 'Doconexentum', 'Doconexento', 'Doxonexent', '(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid', 'all-cis-DHA', 'AquaGrow Advantage', 'Martek DHA HM', 'Ropufa 60', 'Monolife 50', 'all-Z-Docosahexaenoic acid', 'Doconexent [INN]', 'CCRIS 7670', 'UNII-ZAD9OKH9JC', 'ZAD9OKH9JC', 'all-cis-4,7,10,13,16,19-Docosahexaenoic acid', '(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid', 'Algal DHA', 'Docosaheaenoic-acid', 'Docosahexaenoic acid (all-Z)', 'all-cis-docosa-4,7,10,13,16,19-hexaenoic acid', 'DTXSID5040465', '(all-Z)-4,7,10,13,16,19-Docosahexaenoic acid', 'CHEBI:28125', 'DOCOSAHEXANOIC ACID', 'Doconexentum [INN-Latin]', 'Doconexento [INN-Spanish]', 'FA 22:6', 'DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID', '(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acid', '4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)-', 'C22:6 (n-3)', 'CHEMBL367149', '22:6 n-3', 'docosahexaenoic acid(DHA)', 'Retriacyl (proposed trade name)', 'delta4,7,10,13,16,19-Docosahexaenoic acid', '4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid', '4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid', 'Docosahexaenoic acid (c22:6 n3)', 'OMEGA-3 MARINE TRIGLYCERIDES', 'MFCD00065722', 'efalex', 'NCGC00161345-04', 'DOCOSAHEXAENOIC ACID (22:6 n-3)', '22:6(n-3)', 'Doconexentum (INN-Latin)', 'cis-4,7,10,13,16,19-Docosahexanoic acid', 'Doconexento (INN-Spanish)', 'A320050000', 'C22:6n-3,6,9,12,15,18', 'Marinol D 50TG', '4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-', 'SR-05000002130', 'Cervonate', '1fdq', 'Docohexanenoic Acid', 'Complete Natal DHA', 'Docosahexanenoic acid', 'all-Z-Docosahexaenoate', 'WesNatal DHA Complete', 'Spectrum5_002062', 'OBTREX DHA Combo Pack', 'Obstetrix DHA Combo Pack', 'Docosahexaenoic acid (6CI)', 'SCHEMBL19577', 'BSPBio_001298', 'MLS004773950', 'BML3-B02', 'GTPL1051', 'DTXCID3020465', 'BCBcMAP01_000145', 'CHEBI:36005', 'DOCOSAHEXAENOIC ACID [MI]', 'DTXSID401018161', 'HMS1361A20', 'HMS1791A20', 'HMS1989A20', 'HMS3402A20', 'HMS3649J15', 'DOCOSAHEXAENOIC ACID [INCI]', 'HXA', 'HY-B2167', 'DOCOSAHEXAENOIC ACID [VANDF]', 'Tox21_111992', 'BDBM50210259', 'DOCOSAHEXAENOIC ACID [MART.]', 'LMFA01030185', 'DOCOSAHEXAENOIC ACID [USP-RS]', 'DOCOSAHEXAENOIC ACID [WHO-DD]', 'AKOS015962159', 'AC-1010', 'CCG-207958', 'CCG-208135', 'CS-6261', 'DB03756', 'KL-0761', 'IDI1_033768', '4,7,10,13,16,19-Docosahexaenoate', 'NCGC00161345-01', 'NCGC00161345-02', 'NCGC00161345-03', 'NCGC00161345-05', 'NCGC00161345-07', 'all cis- Docosahexaenoic acid (cis-DHA)', 'BP-29833', 'SMR001881493', 'CAS-6217-54-5', 'cis-4,7,10,13,16,19-Docosahexanoate', 'D2226', 'S6454', 'C06429', 'H10987', 'AB01563379_01', 'DOCOSAHEXAENOIC ACID (DHA) (C22:6 N3)', 'Select-OB Plus DHAPrenatal Supplement Plus DHA', 'Vitafol-OB Plus DHAPrenatal Supplement Plus DHA', 'Q423345', 'DHA-[21,21,22,22,22-d5]', 'SR-05000002130-1', 'SR-05000002130-4', 'BRD-K39965020-001-02-6', '4,7,10,13,16,19-Docosahexaenoic acid, (all cis)-', 'cis-4,7,10,13,16,19-Docosahexaenoic acid, >=98%', 'FA(22:6(4Z,7Z,10Z,13Z,16Z,19Z))', 'z,z,z,z,z,z-docosa-4,7,10,13,16,19-hexaenoic acid', '800E8E72-BBF4-46F7-A60B-B8F2B54669C7', 'C22H32O2 (cis-4,7,10,13,16,19-docosahexaenoic acid)', '4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)- (8CI)', 'cis-4,7,10,13,16,19-Docosahexaenoic acid, analytical standard', 'Docosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic Acid (22:6, n-3)', '(4Z,7Z,10Z,13Z,16Z, 19Z)-docosa-4,7,10,13,16,19-hexaenoic acid', '(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4, 7,10,13,16,19-hexaenoic acid', '(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19- hexaenoic acid', 'cis-4,7,13,16,19-Docosahexaenoic acid (stabilized with vitamine E)', '4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)- (9CI)', '1024594-51-1', 'cis-4,7,10,13,16,19-Docosahexaenoic acid, 500 mug/mL in ethanol, certified reference material', 'Docoshexaenoic Acid (Powder)', '(all-Z)-4,7,10,13,16,19-Docosahexaenoic Acid, DHA', 'DHA; Cervonic Acid', 'Docosahexaenoic acid', 'Docosahexaenoic Acid', '6217-54-5']	328.24023	6.548900000000006	missing	mcebio	pluskal_mce_1D2_N16_id
XFZJEEAOWLFHDH-NFJBMHMQSA-N	XFZJEEAOWLFHDH	Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)cc1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)cc1)C(O)C2	Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)cc1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)cc1)[C@H](O)C2	Procyanidin B2	"['Procyanidin B2', '29106-49-8', 'Procyanidol B2', '(+)-Procyanidin B2', 'Procyanidin B-2', 'Proanthocyanidin B2', 'CHEBI:75632', '2,3-cis-proanthocyanidin', 'UNII-L88HKE854X', 'L88HKE854X', 'EC-(4b,8)-EC', 'Epicathechin-(4beta->8)-epicathechin', 'NSC 623097', 'PROCYANIDIN B2 DIMER', 'CHEMBL38714', ""[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3R,3'R,4R)-"", 'PROCYANIDIN B2, (+)-', 'NSC-623097', '(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol', ""(2R-(2alpha,3alpha,4beta(2'R*,3'R*)))-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol"", ""(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R-(2alpha,3alpha,4beta(2'R*,3'R*)))-"", 'PROCYANIDIN B2 (USP-RS)', 'PROCYANIDIN B2 [USP-RS]', ""(2R,2'R,3R,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-[4,8'-bichromane]-3,3',5,5',7,7'-hexaol"", ""(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol"", ""(4,8'-BI-2H-1-BENZOPYRAN)-3,3',5,5',7,7'-HEXOL, 2,2'-BIS(3,4-DIHYDROXYPHENYL)-3,3',4,4'-TETRAHYDRO-, (2R,2'R,3R,3'R,4R)-"", 'PROCYANIDINB2', 'Procyanidin-B2', 'Procyanidin dimer B2', 'SCHEMBL288579', 'DTXSID701028797', 'HY-N0796', 'Procyanidin B2, analytical standard', 'BDBM50553253', 'LMPK12030002', 'MFCD01861513', 'AKOS008901339', 'CS-5982', 'BS-49221', '4,8&Prime;-Bi-[(+)-epicatechin], cis', 'C17639', '(-)-Epicatechin-(4.beta.-8)-(-)-epicatechin', 'A912693', 'J-017393', 'Q7247552', '(-)-EPICATECHIN-(4beta->8)-(-)-EPICATECHIN', '(-)-EPICATECHIN-(4.BETA.->8)-(-)-EPICATECHIN', 'cis,cis""-4,8""-Bi(3,3\',4\',5,7-pentahydroxyflavane)', ""cis&Prime;-4,8&Prime;-Bi(3,3',4',5,7-pentahydroxyflavane)"", 'PROCYANIDIN B2 (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', ""(2R,2'R,3R,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-4,8'-bichroman-3,3',5,5',7,7'-hexol"", '(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]chromane-3,5,7-triol', ""(2R-(2.ALPHA.,3.ALPHA.,4.BETA.(2'R*,3'R*)))-2,2'-BIS(3,4-DIHYDROXYPHENYL)-3,3',4,4'-TETRAHYDRO-(4,8'-BI-2H-1-BENZOPYRAN)-3,3',5,5',7,7'-HEXOL"", ""(4,8'-BI-2H-1-BENZOPYRAN)-3,3',5,5',7,7'-HEXOL, 2,2'-BIS(3,4-DIHYDROXYPHENYL)-3,3',4,4'-TETRAHYDRO-, (2R-(2.ALPHA.,3.ALPHA.,4.BETA.(2'R*,3'R*)))-"", 'Procyanidin B2', 'Procyanidin B2', '29106-49-8']"	578.142426	-1.9026500000000008	both	mcebio	pluskal_mce_1D2_N16_id
FPUGCISOLXNPPC-IOSLPCCCSA-N	FPUGCISOLXNPPC	COC1C(O)C(CO)OC1n1cnc2c(N)ncnc21	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	2'-O-Methyladenosine	"[""2'-O-Methyladenosine"", '2140-79-6', ""Adenosine, 2'-O-methyl-"", '(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-ol', ""2'-O-Methyl adenosine"", 'cordysinin B', '(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol', 'CHEMBL73237', ""2'-O-METHYL-ADENOSINE"", '02YX82IHZ5', 'CHEBI:69426', 'MFCD00056002', 'C11H15N5O4', 'UNII-02YX82IHZ5', 'SCHEMBL25936', ""2'-O-Me-A"", 'DTXSID50175671', 'BCP17411', 'BDBM50144945', 'HG1274', 'PDSP1_001054', 'PDSP2_001038', 'AKOS016003815', 'AC-8216', 'CS-W012268', 'HY-W011552', '(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-tetrahydrofuran-3-ol', 'BP-58835', 'DS-14586', 'PD018166', 'Q63392855', '5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol', '(2R,3R,4R,5R)-5-(6-Amino-purin-9-yl)-2-hydroxymethyl-4-methoxy-tetrahydro-furan-3-ol', '(2R,3R,4R,5R)-2-Hydroxymethyl-4-methoxy-5-(6-methylamino-purin-9-yl)-tetrahydro-furan-3-ol', '(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxy-tetrahydrofuran-3-ol', ""2''-O-Methyladenosine"", ""2'-O-Methyladenosine"", ""2'-O-Methyladenosine"", '2140-79-6']"	281.112404	-2.134929999999998	positive	mcebio	pluskal_mce_1D2_N16_id
NDYXAJZYGMHQDN-UHFFFAOYSA-N	NDYXAJZYGMHQDN	COc1c(S(=O)(=O)Nc2c(N3CCCCC3)ccc(C(F)(F)F)c2)cc(C(=O)O)cc1	COc1c(S(=O)(=O)Nc2c(N3CCCCC3)ccc(C(F)(F)F)c2)cc(C(=O)O)cc1	865273-97-8	['865273-97-8', 'ERAP1-IN-1', '4-Methoxy-3-(N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)sulfamoyl)benzoic acid', 'CHEMBL2140832', '4-Methoxy-3-(N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)sulfamoyl)benzoicacid', 'ERAP1 inhibitor compound 3', 'MLS002163123', 'SCHEMBL23850317', 'NDYXAJZYGMHQDN-UHFFFAOYSA-N', 'KUC114049N', 'KUC114390N', 'BDBM50519953', 'AKOS000952307', 'KSC-400-004', 'KSC-400-156', 'BS-49161', 'SMR001245516', 'HY-133125', 'CS-0112138', 'A936349', 'Z45705491', '4-methoxy-3-{[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid', '865273-97-8', 'ERAP1-IN-1', '865273-97-8']	458.112327	2.7622400000000003	both	mcebio	pluskal_mce_1D2_N16_id
BDJRBEYXGGNYIS-UHFFFAOYSA-N	BDJRBEYXGGNYIS	O=C(O)CCCCCCCC(=O)O	O=C(O)CCCCCCCC(=O)O	azelaic acid	"['azelaic acid', 'NONANEDIOIC ACID', '123-99-9', 'Finacea', 'Anchoic acid', 'Azelex', 'Lepargylic acid', '1,7-Heptanedicarboxylic acid', 'Skinoren', '1,9-Nonanedioic acid', 'Heptanedicarboxylic acid', 'n-Nonanedioic acid', 'Emerox 1110', 'Emerox 1144', 'azelate', 'acide azelaique', 'acidum azelaicum', 'Finevin', 'Acido azelaico', 'Azelainic acid', '1,7-Dicarboxyheptane', 'Azelaic acid, technical grade', 'Skinorem', 'ZK 62498', 'ZK-62498', ""Emery's L-110"", 'Acidum azelaicum [Latin]', 'NSC 19493', 'Azelainsaeure', 'Nonandisaeure', '26776-28-3', 'CHEBI:48131', 'UNII-F2VW3D43YT', 'EINECS 204-669-1', 'F2VW3D43YT', 'NSC-19493', 'BRN 1101094', 'DTXSID8021640', 'AI3-06299', 'HSDB 7659', 'NSC19493', 'Water-soluble azelaic acid', 'MLS000069659', 'DTXCID501640', 'EC 204-669-1', '4-02-00-02055 (Beilstein Handbook Reference)', 'MFCD00004432', 'NCGC00014993-07', 'SMR000059164', 'Acidum azelaicum (Latin)', 'Azalaic Acid', 'Acide azelaique [French]', 'Acido azelaico [Spanish]', 'AZELAIC ACID (MART.)', 'AZELAIC ACID [MART.]', 'heptane-1,7-dicarboxylic acid', 'Azelaic acid [USAN:INN]', 'Azelaic', 'CAS-123-99-9', 'Finacea (TN)', 'Azelaic acid 99%', 'Azelex (TN)', 'SR-01000075671', 'Azelaic acid (USAN/INN)', 'Azelaicacidtech', 'Azelainsaure', 'Lepargylate', 'Nonandisaure', 'Anchoate', 'azelaic-acid', 'n-Nonanedioate', 'Acidum acelaicum', 'Finacea Foam', '1tuf', 'Azelaic Acid Gel', '1,9-Nonanedioate', 'SH-441', 'AGN-191861', 'Azelaic acid, 98%', 'AZelaic acid, 99%', 'Spectrum_000057', 'Water-solubleazelaicacid', 'Opera_ID_740', '1,7-Heptanedicarboxylate', 'Spectrum2_000995', 'Spectrum3_000278', 'Spectrum4_000401', 'Spectrum5_001304', 'AZELAIC ACID [MI]', 'Epitope ID:187039', 'A-9800', 'AZELAIC ACID [INN]', 'Lopac-246379', 'SCHEMBL3887', 'AZELAIC ACID [HSDB]', 'AZELAIC ACID [INCI]', 'AZELAIC ACID [USAN]', 'CHEMBL1238', 'Lopac0_000051', 'AZELAIC ACID [VANDF]', 'BSPBio_001756', 'KBioGR_000662', 'KBioSS_000437', 'Nonanedioic acid Azelaic acid', 'MLS001148615', 'BIDD:GT0315', 'DivK1c_000532', 'SPECTRUM1500648', 'SPBio_001089', 'AZELAIC ACID [WHO-DD]', 'GTPL7484', 'HMS501K14', 'KBio1_000532', 'KBio2_000437', 'KBio2_003005', 'KBio2_005573', 'KBio3_001256', 'Azelaic acid, analytical standard', 'D10AX03', 'NINDS_000532', 'HMS1921O11', 'HMS2092E22', 'HMS2234D10', 'HMS3260K03', 'HMS3372J07', 'Pharmakon1600-01500648', 'AZELAIC ACID [ORANGE BOOK]', 'BCP18690', 'HY-B0704', 'Tox21_110063', 'Tox21_201989', 'Tox21_303011', 'Tox21_500051', 'Azelaic acid, technical grade, 80%', 'CCG-40081', 'LMFA01170054', 'NSC757406', 's4550', 'STL059432', 'AKOS000120052', 'Tox21_110063_1', 'Azelaic acid, technical, ~85% (GC)', 'Azelaic acid, Vetec(TM) reagent grade', 'DB00548', 'KS-5293', 'LP00051', 'NSC-757406', 'SDCCGMLS-0066619.P001', 'SDCCGMLS-0066619.P033', 'SDCCGSBI-0050040.P004', 'IDI1_000532', 'MLS-0066619', 'NCGC00014993-01', 'NCGC00014993-02', 'NCGC00014993-03', 'NCGC00014993-04', 'NCGC00014993-05', 'NCGC00014993-06', 'NCGC00014993-08', 'NCGC00014993-09', 'NCGC00014993-10', 'NCGC00014993-12', 'NCGC00014993-15', 'NCGC00093565-01', 'NCGC00093565-02', 'NCGC00093565-03', 'NCGC00093565-04', 'NCGC00093565-05', 'NCGC00093565-06', 'NCGC00093565-07', 'NCGC00256508-01', 'NCGC00259538-01', 'NCGC00260736-01', 'BP-27863', 'MLS-0066619.P021', 'SBI-0050040.P003', 'A0561', 'Dicarboxylic acid C9; Nonanedioic acid; AZA', 'EU-0100051', 'NS00011498', 'EN300-18040', 'C08261', 'D03034', 'D70171', 'AB00052140_12', 'Q413504', 'SR-01000075671-1', 'SR-01000075671-4', 'SR-01000075671-6', '0C50D8EC-0DB0-4F24-8EFC-2919E1F0D9BF', 'Z57127532', 'F8889-5093', 'InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13', 'FT-0626920', 'azelaic acid', 'Azelaic acid', '123-99-9']"	188.104859	1.8863	negative	mcebio	pluskal_mce_1D2_N16_id
CVKBYFCJQSPBOI-UHFFFAOYSA-N	CVKBYFCJQSPBOI	COC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1	COC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1	MSAB	['MSAB', '173436-66-3', 'METHYL 3-(4-METHYLBENZENESULFONAMIDO)BENZOATE', 'methyl 3-{[(4-methylphenyl)sulfonyl]amino}benzoate', 'MSAB?', 'CHEMBL5189621', 'SCHEMBL16116948', 'EX-A4298', 'MSAB, >=95% (HPLC)', 'MFCD00994918', 's6901', 'STK408576', 'AKOS000511305', 'AC-36552', 'MS-24413', 'HY-120697', 'CS-0078728', 'Methyl 3-(4-methylphenylsulfonamido)benzoate', 'E74501', 'EN300-318128', 'methyl 3-((4-methylphenyl)sulfonamido)benzoate', 'methyl 3-[(4-methylphenyl)sulfonylamino]benzoate', 'methyl 3-[(4-methylphenyl)sulfonyl]amino-benzoate', 'SR-01000367943', 'METHYL3-(4-METHYLBENZENESULFONAMIDO)BENZOATE', 'SR-01000367943-1', 'Z45583786', '3-(Tosylamino)benzoic acid methyl ester', 'MSAB', 'MSAB', '173436-66-3']	305.072179	1.98438	both	mcebio	pluskal_mce_1D2_N16_id
XHCADAYNFIFUHF-TVKJYDDYSA-N	XHCADAYNFIFUHF	O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	Esculin	['Esculin', 'aesculin', '531-75-9', 'Esculoside', 'Bicolorin', 'Enallachrome', 'Escosyl', '(-)-Esculin', '6,7-Dihydroxycoumarin 6-glucoside', 'Esculetin 6-O-glucoside', 'Aesculinum', 'Crataegin', 'Esculine', 'Esculetin 6-beta-D-glucoside', '6,7-Dihydroxycoumarin-6-O-glucoside', 'Vitamin C2', 'Aesculetin glukosid', 'CHEBI:4853', 'Esculina', '7-Hydroxy-6-cumarinyl-glucosid', '6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin', 'esculetin glukosid', 'UNII-1Y1L18LQAF', '1Y1L18LQAF', 'NSC-26665', 'CCRIS 5724', '6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one', 'DTXSID7045318', '7-Hydroxy-6-glucosyloxy-2H-chromen', 'EINECS 208-517-5', 'NSC 26665', 'Esculin sesquihydrate', '7-hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one', '7-Hydroxy-6-glucosyloxy-2H-chromene', 'DTXCID5025318', '7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside', '66778-17-4', 'Venoplant', 'MFCD00149492', '7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one', '7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one', 'ESCULOSIDE [JAN]', '6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one', '6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one', '7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy- 6-(hydroxymethyl)-2-tetrahydropyranyl]oxy}-2-chromenone', 'Esculetin-6-beta-D-glucopyranoside', 'Schillerstoff', 'SR-01000633930', '2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-', 'NCGC00016491-01', 'CAS-531-75-9', 'Aesculin (Esculin)', 'Aesculin sesquihydrate', 'Spectrum_000361', '6,7-Dihydroxycoumarine-6-glucopyranoside', 'ESCULIN [INCI]', 'ESCULIN [MI]', 'Spectrum2_000576', 'Spectrum3_000731', 'Spectrum4_001923', 'Spectrum5_000845', 'AESCULINUM [HPUS]', 'Esculetin 6-b-D-glucoside', 'SCHEMBL2893', 'ESCULOSIDE [WHO-DD]', 'BSPBio_002282', 'KBioGR_002266', 'KBioSS_000841', 'DivK1c_000956', 'SPECTRUM1500901', 'SPBio_000392', 'CHEMBL482581', 'Esculetin-6-b-D-glucopyranoside', 'BCBcMAP01_000202', 'Esculetin 6-.beta.-D-glucoside', 'HMS502P18', 'KBio1_000956', 'KBio2_000841', 'KBio2_003409', 'KBio2_005977', 'KBio3_001502', 'NINDS_000956', 'HMS1921M16', '2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-', 'EX-A6781', 'HY-N0188', 'Tox21_110453', 'BDBM50480261', 'CCG-38501', 'MFCD00006879', 's2258', 'AKOS015895151', 'DB13155', 'SDCCGMLS-0066653.P001', 'IDI1_000956', 'SMP1_000008', 'NCGC00094874-04', 'CS-0007892', 'NS00009922', '7-Hydroxycoumarin-6-yl beta-D-Glucopyranoside', 'C09264', 'EN300-116211', '6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-cumarin', 'A829428', 'Q376432', 'SR-01000633930-1', 'SR-01000633930-3', 'BRD-K51742987-001-02-3', 'BRD-K51742987-002-02-1', 'Esculin, European Pharmacopoeia (EP) Reference Standard', 'Z1494829512', '7-hydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one', '7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one hydrate;Esculin Sesquihydrate', '7OU', 'Esculin', 'Esculin', '531-75-9']	340.079432	-1.77605	negative	mcebio	pluskal_mce_1D2_N17_id
NPUKDXXFDDZOKR-LLVKDONJSA-N	NPUKDXXFDDZOKR	CCOC(=O)c1cncn1C(C)c1ccccc1	CCOC(=O)c1cncn1[C@H](C)c1ccccc1	Etomidate	['Etomidate', '33125-97-2', 'Hypnomidate', '(+)-Etomidate', 'Amidate', 'D-Etomidate', 'Etomidatum', 'Etomidato', 'Radenarcon', '(d)-Etomidate', '(R)-ETHYL 1-(1-PHENYLETHYL)-1H-IMIDAZOLE-5-CARBOXYLATE', 'Amidate (pharmaceutical)', 'Etomidatum [INN-Latin]', 'ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate', 'Etomidato [INN-Spanish]', 'R 16659', '(+)-Ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate', 'R-(+)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'CHEBI:4910', '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', '(R)-(+)-1-(alpha-Methylbenzyl)imidazole-5-carboxylic acid ethyl ester', 'UNII-Z22628B598', 'ethyl (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'EINECS 251-385-9', 'CHEMBL681', 'NSC-759160', 'BRN 0665833', '1H-Imidazole-5-carboxylic acid, 1-[(1R)-1-phenylethyl]-, ethyl ester', 'DTXSID5023033', 'Z22628B598', '1-(1-Phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', 'Etomidate [USAN:USP:INN:BAN]', '1-(alpha-Methylbenzyl)-1H-imidazole-5-carboxylic acid ethyl ester', '3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester', 'NSC 759160', '1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester', 'Ethomidate', 'Etomidatum (INN-Latin)', 'Etomidato (INN-Spanish)', '1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, ethyl ester', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (+)-', 'ETOMIDATE (MART.)', 'ETOMIDATE [MART.]', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)- [CAS]', 'ETOMIDATE (USP-RS)', 'ETOMIDATE [USP-RS]', 'ETOMIDATE (EP MONOGRAPH)', 'ETOMIDATE [EP MONOGRAPH]', 'ETOMIDATE (USP MONOGRAPH)', 'ETOMIDATE [USP MONOGRAPH]', 'Etomidate (USAN:USP:INN:BAN)', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-', 'Etomidic acid', '(R)-(+)-1-(1-Phenylethyl)-1H-imidazole-5-carboxylic Acid Ethyl Ester', 'Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, ethyl ester, (R)-(+)-', 'SMR000466277', 'Amidate (TN)', 'DTXCID403033', 'ethyl 1-((1R)-1-phenylethyl)-1H-imidazole-5-carboxylate', 'MFCD00869295', 'Etomidate Injection', 'R(+)-etomidate', 'V8D', 'R-ETOMIDATE', 'Etomidate (USP/INN)', 'ETOMIDATE [INN]', 'ETOMIDATE [MI]', 'ETOMIDATE [USAN]', 'ETOMIDATE [VANDF]', 'ETOMIDATE [WHO-DD]', '(+)-Ethyl 1-(.alpha.-methylbenzyl)imidazole-5-carboxylate', 'SCHEMBL39487', 'AMIDATE(TM) ETOMIDATE', 'MLS000758268', 'MLS001424163', 'ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate', 'GTPL5463', 'ETOMIDATE [ORANGE BOOK]', 'N01AX07', 'Etomidate 0.1 mg/ml in Methanol', 'Etomidate 1.0 mg/ml in Methanol', 'Imidazole-5-carboxylic acid, 1-(.alpha.-methylbenzyl)-, ethyl ester, (R)-(+)-', 'HMS2051P18', 'HMS2232A08', 'HMS3267N06', 'HMS3412D11', 'HMS3676D11', 'HY-B0100', 'Etomidate, >98% (HPLC), powder', 'BDBM50125935', 'AKOS015920052', 'CCG-101054', 'CS-1833', 'DB00292', 'GS-3208', 'NC00304', 'NCGC00025176-01', 'AM803710', 'E0897', 'C07522', 'D00548', 'AB00639951_06', 'EN300-1074318', 'Q418445', 'R-16659', 'SR-01000597569', 'Q-201102', 'SR-01000597569-1', 'BRD-K55055802-001-10-2', 'Z1741976844', 'Etomidate, European Pharmacopoeia (EP) Reference Standard', 'r-(+)-ethyl-1-(1-phenylethyl)-1h-imidazole-5-carboxylate', 'Ethyl (R)-(+)-1-(1-Phenylethyl)-1H-imidazole-5-carboxylate', 'Etomidate, United States Pharmacopeia (USP) Reference Standard', '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylicacid ethyl ester', 'Etomidate', 'Etomidate', '33125-97-2']	244.121178	2.559680000000001	positive	mcebio	pluskal_mce_1D2_N17_id
AFDXODALSZRGIH-QPJJXVBHSA-N	AFDXODALSZRGIH	COc1ccc(C=CC(=O)O)cc1	COc1ccc(/C=C/C(=O)O)cc1	4-Methoxycinnamic acid	['4-Methoxycinnamic acid', '830-09-1', '943-89-5', 'P-METHOXYCINNAMIC ACID', '3-(4-methoxyphenyl)acrylic acid', 'trans-4-Methoxycinnamic acid', '(E)-3-(4-Methoxyphenyl)acrylic acid', '(E)-3-(4-methoxyphenyl)prop-2-enoic acid', '(2E)-3-(4-methoxyphenyl)prop-2-enoic acid', 'para-methoxycinnamic acid', '2-Propenoic acid, 3-(4-methoxyphenyl)-', 'Cinnamic acid, p-methoxy-', '3-(4-Methoxyphenyl)-2-propenoic acid', '4-Methoxycinnamate', 'O-Methyl-p-coumaric acid', '2-Propenoic acid, 3-(4-methoxyphenyl)-, (2E)-', 'Cinnamic acid, 4-methoxy-', '4-Methoxycinnamicacid', '4-Methoxycinnamic acid, predominantly trans', '(E)-3-(4-methoxyphenyl)-2-propenoic acid', 'MFCD00004398', 'Bernel hydro', 'METHOXYCINNAMIC ACID, PARA', '(E)-4-METHOXYCINNAMIC ACID', '(E)-p-Methoxycinnamic acid', 'p-methoxycinnamate', 'NSC-5303', 'NSC-623437', 'CHEMBL95770', '4-Methoxy-(2E)-cinnamic acid', 'DTXSID1046059', 'trans-2-Propenoic acid, 3-(4-methoxyphenyl)-', '6G4ML8401A', 'NCGC00159448-02', '(E)-3-(4-Methoxy-phenyl)-acrylic acid', 'NSC 5303', 'EINECS 212-594-0', 'UNII-6G4ML8401A', 'AI3-23399', '4-Methoxy cinnamic acid', 'PMCA', 'P-Methoxy ciannamic acid', 'trans-3-(4-Methoxyphenyl)acrylic acid', 'CHEBI:48541', 'p-MeOCinnamicAcid', 'K3Z', 'EINECS 213-405-4', 'para-methoxycinnamate', '4-Methoxy cinnamate', 'P-Methoxy ciannamate', 'O-Methyl-p-coumarate', 'p-MCA', 'trans-4-Methoxycinnamate', 'O-Methyl-p-cumaric Acid', 'TRANS-3-(4-METHOXYPHENYL)-2-PROPENOIC ACID', 'bmse010212', 'trans-4-methoxycinnamic-acid', '2-Propenoic acid, 3-(4-methoxyphenyl)-, (E)-', 'SCHEMBL58699', '(E)-p-Methoxy-cinnamic acid', '30-09-1', 'MLS002473129', 'trans-4-methoxy-cinnamic acid', '3-(4-Methoxy-phenyl)-acrylate', 'DTXCID9026059', 'AFDXODALSZRGIH-QPJJXVBHSA-', 'AMY4119', 'NSC5303', 'CHEBI:143736', 'HMS1783A08', 'HMS2267B19', '(E)-3-(4-Methoxyphenyl)acrylate', '3-(4-methoxyphenyl)-2-Propenoate', 'BCP21420', 'HY-N1387', 'STR01310', 'Tox21_111674', 'BBL012085', 'BDBM50146453', 'NSC623437', 'STK005095', 'AKOS000118882', 'PS-5777', '(E)-3-(4-methoxyphenyl)-acrylic acid', 'NCGC00159448-03', 'NCGC00159448-04', 'AC-10371', 'CAS-943-89-5', 'PD061978', 'SMR000112200', '4-Methoxycinnamic acid, >=98.0% (GC)', 'p-Methoxycinnamic acid, predominantly trans', 'CS-0016807', 'M0576', 'NS00013547', 'EN300-312690', 'G60885', '(2E)-3-(4-Methoxyphenyl)-2-propenoic acid #', '4-Methoxycinnamic acid, predominantly trans, 99%', 'A837404', 'A840486', 'AE-641/00135031', 'W-100196', 'W-104154', 'Q63391599', 'Z56931888', '4-Methoxycinnamic acid;3-(4-Methoxyphenyl)acrylic acid', 'F1638-0067', '0C546A89-9721-4B4E-89EE-7EC28A9A3391', 'InChI=1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+', '(2E)-3-(4-METHOXYPHENYL)ACRYLIC ACID', '3-(4-methoxyphenyl)prop-2-enoic acid', '4-Methoxybenzeneacrylic acid', 'ALBB-011726', '4-Methoxycinnamic acid', '4-Methoxycinnamic acid', '830-09-1']	178.062994	1.27588	missing	mcebio	pluskal_mce_1D2_N17_id
ZINFAXPQMLDEEJ-GFVOIPPFSA-N	ZINFAXPQMLDEEJ	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1	cefoselisum	['cefoselisum', 'CFSL', 'C11210', 'D07646', '(6R,7R)-7-[[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-METHOXYIMINOACETYL]AMINO]-3-[[2-(2-HYDROXYETHYL)-3-IMINOPYRAZOL-1-YL]METHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-, (6R,7R)-', 'CHEBI:3496', 'SCHEMBL3075032', 'CHEMBL4303186', 'EX-A8014', 'HY-B0186', 'CS-2073', 'NCGC00379079-03', 'BRD-K72339976-065-02-1', 'BRD-K72339976-065-03-9', 'BRD-K72339976-065-04-7', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[[2-(2-hydroxyethyl)-3-imino-pyrazol-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-3,4-didehydrocepham-4-carboxylic acid', '122841-12-7', 'Cefoselis (sulfate)', 'Cefoselis sulfate', 'FK 037', 'FK-037', '6EY42207VS', 'Cefoselis sulfate (JAN)', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(2-hydroxyethyl)-3-iminopyrazol-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;sulfuric acid', 'CEFOSELIS SULFATE [JAN]', 'Winsef', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-, (6R,7R)-, sulfate (1:1)', 'UNII-6EY42207VS', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2Z)-2-(2-AMINO-4-THIAZOLYL)-2-(METHOXYIMINO)ACETYL)AMINO)-3-((2,3-DIHYDRO-2-(2-HYDROXYETHYL)-3-IMINO-1H-PYRAZOL-1-YL)METHYL)-8-OXO-, (6R,7R)-, SULFATE (1:1)', 'Winsef (TN)', 'CEFOSELIS SULFATE [MI]', 'SCHEMBL1649696', 'CHEBI:34616', 'HY-B0186B', 'CEFOSELIS SULFATE [WHO-DD]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-((2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl)methyl)-8-oxo-, (6R-(6alpha,7beta(Z)))-, sulfate (salt) (1:1)', 'D02232', 'A804972', '(6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid compound with sulfuric acid (1:1)', '5-AMINO-2-(((6R,7R)-7-(((Z)-2-(2-AMINO-4-THIAZOLYL)-2-(METHOXYIMINO)ACETYL)-AMINO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-1-(2-HYDROXYETHYL)-1H-PYRAZOLIUM HYDROXIDE SULFATE', '7-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[[2-(2-hydroxyethyl)-3-imino-pyrazol-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sulfuric acid;Cefoselis sulfate', 'cefoselisum', 'Cefoselis (sulfate)', '122841-12-7']	522.110372	-0.946059999999998	missing	mcebio	pluskal_mce_1D2_N17_id
JLQSXXWTCJPCBC-UHFFFAOYSA-N	JLQSXXWTCJPCBC	Cn1cc(C(N)=O)ccc1=O	Cn1cc(C(N)=O)ccc1=O	701-44-0	"['701-44-0', 'Nudifloramide', '1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide', 'N1-Methyl-2-pyridone-5-carboxamide', '1-Methyl-5-carboxylamide-2-pyridone', ""N'-Methyl-2-pyridone-5-carboxamide"", '3-Pyridinecarboxamide, 1,6-dihydro-1-methyl-6-oxo-', '1-methyl-6-oxopyridine-3-carboxamide', 'N-methyl-2-pyridone-5-carboxamide', '1-METHYL-6-OXO-PYRIDINE-3-CARBOXAMIDE', 'CHEBI:27410', 'CHEMBL3542314', '68139USC7W', '2PY', 'N(1)-methyl-2-pyridone-5-carboxamide', 'N-Methyl-2-pyridoxone-5-carboxamide', 'UNII-68139USC7W', '3-Carbamoyl-1-methyl-6-pyridone', '1,6-Dihydro-1-methyl-6-oxonicotinamide', 'Nicotinamide, 1,6-dihydro-1-methyl-6-oxo-', 'C05842', 'SCHEMBL709323', 'Nudifloramide; LC-tDDA; CE10', 'DTXSID70220374', 'JLQSXXWTCJPCBC-UHFFFAOYSA-N', ""N'methyl-2-pyridone-5-carboxamide"", 'N-methyl-6-pyridone-3-carboxamide', 'BDBM50455093', 'MFCD00457283', 'AKOS003297743', 'DS-8079', 'SB76509', '1,6-Dihydro-1-methyl-6 -oxonicotinamide', 'HY-113432', '1-METHYL-6-PYRIDONE-3-CARBOXYLAMIDE', 'CS-0059507', 'N1-METHYL-2-PYRIDONE-5-CARBOXYAMIDE', 'NS00077092', 'C76234', 'EN300-174679', 'A866667', '1-Methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide #', 'Q27103116', '1-Methyl-6-oxo-1 pound not6-dihydropyridine-3-carboxamide', '2-Py', 'FT-0673169', 'FT-0673170', '701-44-0', 'Nudifloramide', '701-44-0']"	152.058577	0.32938	positive	mcebio	pluskal_mce_1D2_N17_id
JKKFKPJIXZFSSB-CBZIJGRNSA-N	JKKFKPJIXZFSSB	CC12CCC3c4c(cc(OS(=O)(=O)O)cc4)CCC3C1CCC2=O	C[C@]12CC[C@@H]3c4c(cc(OS(=O)(=O)O)cc4)CC[C@H]3[C@@H]1CCC2=O	Estrone sulfate	['Estrone sulfate', 'Estrone sulphate', 'Premarin', '481-97-0', 'Estrone hydrogen sulfate', 'Estrone 3-sulfate', 'estrone-3-sulfate', 'estrone-3-sulphate', 'Conestoral', 'Estrone bisulfate', 'Estrone hemisulfate', 'evex', 'Hyhorin', 'Morestin', '[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate', 'Par Estro', '3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate', 'Estrone, hydrogen sulfate', 'Estrone sulfate sodium', 'QTL48N278K', 'Sodium estrone 3-sulfate', 'CHEBI:17474', '17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate', 'Estra-1,3,5 (10)-triene-17-one-3-yl-sulfate', 'Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-', 'Sodium estrone 3-monosulfate', '[3H]estrone-3-sulfate', '[3H]estrone-3-sulphate', '[3H]-estrone-3-sulphate', 'UNII-QTL48N278K', '[3H]-estrone hydrogen sulfate', 'CCRIS 9319', 'estron-3-sulfate', '[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid', 'Estrone 3-sulphate', 'EINECS 207-575-9', 'Estrogenic substances', 'CONJUGOL', 'PRICE', 'Estrone sulphate sodium', 'estrone hydrogen sulphate', 'Estrone  hydrogen sulfate', 'Prestwick0_000688', 'Prestwick1_000688', 'Prestwick2_000688', 'Prestwick3_000688', 'ESTRONE 3 SULFATE', 'Sodium estrone 3-sulphate', 'Estrone  hydrogen sulphate', 'SCHEMBL22846', 'BSPBio_000815', 'ESTRONE SULFATE [MI]', 'Sodium estrone 3-monosulphate', 'Estra-1(10),2,4-trien-17-one, 3-(sulfooxy)-', 'SPBio_002736', 'BPBio1_000897', 'CHEMBL494753', 'GTPL4748', 'GTPL4749', 'DTXSID50891501', 'ESTRADIOL METABOLITE (E1S)', 'BDBM50366524', 'LMST02010043', 'AKOS040755487', 'DB04574', 'NCGC00179418-01', 'TS-08853', 'HY-113293', 'AB00514744', 'CS-0059536', 'NS00079300', 'US-2917522', 'C02538', 'EN300-7481412', 'Q5401864', 'BRD-K51095933-231-03-2', '[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid', '7280-37-7', 'Estropipate', 'Piperazine estrone sulfate', 'Ogen', 'Harmogen', 'Ortho-Est', 'Estrone sulfate piperazine salt', 'Sulestrex piperazine', 'piperazine estrone sulphate', 'SVI38UY019', 'DTXSID3023005', 'Piperazine estronesulfate', 'NSC-758912', 'Estrone hydrogen sulfate compound with piperazine (1:1)', 'Sulestrex', 'UNII-SVI38UY019', 'piperazine (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl sulfate', 'OGEN 5', 'Pipestrone', 'Estropipate [USP:INN:BAN]', 'OGEN 2.5', 'OGEN .625', 'OGEN 1.25', 'EINECS 230-696-3', 'Estropipate (USP)', 'Ogen (TN)', 'Piperazineestronesulfate', 'NCGC00016682-02', 'CAS-7280-37-7', 'ESTROPIPATE [VANDF]', 'Piperazine oestrone sulphate', 'Conjugated estrogens: piperazine estrone sulfate', 'ESTROPIPATE [MART.]', 'SCHEMBL21577', 'ESTROPIPATE [USP-RS]', 'ESTROPIPATE [WHO-DD]', 'MLS002153957', 'CHEBI:4873', 'DTXCID303005', 'CHEMBL1200980', 'ESTROPIPATE [ORANGE BOOK]', 'HMS1570I17', 'HMS2097I17', 'HMS2232O19', 'HMS3714I17', 'ESTROPIPATE [USP MONOGRAPH]', 'BCP05424', 'HY-B1361', 'Tox21_113350', 's5288', 'AKOS024457702', 'Estra-1,3,5(10)-trien-17-one 3-sulphate, compound with piperazine (1:1)', 'BCP9000662', 'CCG-220688', 'CS-4818', 'Estropipate, >=98% (HPLC), powder', 'NSC 758912', '[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate,piperazine', 'SMR001233296', 'AM20080957', 'ESTRONE SULFATE PIPERAZINE SALT [MI]', 'D00948', 'A837628', 'SR-01000000235', 'Q5401860', 'SR-01000000235-5', 'ESTRONE HYDROGEN SULPHATE COMPOUND WITH PIPERAZINE (1:1)', 'Estropipate, United States Pharmacopeia (USP) Reference Standard', '17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate - piperazine (1:1)', '[(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate; piperazine', '[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine', 'piperazine; sulfuric acid [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester', 'Piperazine estrone sulfate; Estrone sulfate piperazine salt', 'Estrone sulfate', 'Estropipate', '7280-37-7']	350.118795	2.7215700000000007	negative	mcebio	pluskal_mce_1D2_N17_id
NUVBSKCKDOMJSU-UHFFFAOYSA-N	NUVBSKCKDOMJSU	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc(O)cc1	Ethylparaben	['Ethylparaben', 'ETHYL 4-HYDROXYBENZOATE', '120-47-8', 'Ethyl paraben', 'Ethyl p-hydroxybenzoate', 'Ethyl parahydroxybenzoate', 'Tegosept E', 'Mycocten', '4-Hydroxybenzoic acid ethyl ester', 'Ethyl parasept', 'Aseptoform E', 'Nipagin A', 'Easeptol', 'Ethyl p-oxybenzoate', 'Ethyl butex', 'p-Hydroxybenzoic acid ethyl ester', 'Napagin A', 'Nipazin A', 'Solbrol A', 'Sobrol A', 'Benzoic acid, 4-hydroxy-, ethyl ester', 'p-Carbethoxyphenol', 'Ethyl-p-hydroxybenzoate', 'Mekkings E', 'Aseptin A', 'Bonomold OE', '9001-05-2', 'Ethyl-4-hydroxybenzoate', 'Ethyl para-hydroxybenzoate', 'p-Oxybenzoesaeureaethylester', '4-Hydroxy-benzoic acid ethyl ester', '4-Carbethoxyphenol', 'NSC 23514', 'p-Hydroxybenzoate ethyl ester', 'Ethylparaben [NF]', 'Benzoic acid, p-hydroxy-, ethyl ester', 'E214', '4-Hydroxybenzoic acid, ethyl ester', 'Ins no.214', '4-(Ethoxycarbonyl)phenol', 'Para-hydroxybenzoic acid ethyl ester', 'Ethylester kyseliny p-hydroxybenzoove', 'NSC-23514', 'Ins-214', 'Ester etylowykwasu p-hydroksybenzoesowego', 'Ethyl parahydroxybenzoate e214', 'DTXSID9022528', 'E-214', '4-hydroxybenzoic acid-ethyl ester', 'Ethylparaben (NF)', 'MFCD00002353', '14255EXE39', 'NCGC00160654-01', 'ethyl-paraben', 'Carbethoxyphenol', 'WLN: QR DVO2', 'DTXCID002528', 'Caswell No. 447', 'p-Hydroxybenzoic acid, ethyl ester', '4-Hydroxybenzoic acid-ethyl ester 1000 microg/mL in Acetonitrile', 'CAS-120-47-8', 'HSDB 938', 'EINECS 204-399-4', 'p-Oxybenzoesaeureaethylester [German]', 'EPA Pesticide Chemical Code 061202', 'BRN 1101972', 'Ethyl chemosept', 'AI3-30960', 'Aseptine a', 'Nipagina A', 'Ethylester kyseliny p-hydroxybenzoove [Czech]', 'UNII-14255EXE39', 'Ester etylowykwasu p-hydroksybenzoesowego [Polish]', 'Ethylis hydroxybenzoas', 'Ethyl 4-hydroxy-benzoate', 'ETHYLPARABEN [II]', 'ETHYLPARABEN [MI]', 'Ethyl 4-hydroxyl-benzoate', 'Ethylparaben, INN, USAN', 'bmse010255', 'EC 204-399-4', 'ETHYLPARABEN [HSDB]', 'ETHYLPARABEN [INCI]', 'p-Hydroxybenzoic ethyl ester', 'SCHEMBL28368', '4-10-00-00367 (Beilstein Handbook Reference)', 'Ethyl 4-Hydroxybenzoate,(S)', 'BIDD:ER0023', 'CHEMBL15841', 'ETHYLPARABEN [USP-RS]', 'Ethyl parahydroxybenzoate (TN)', 'ethyl 4-hydroxybenzenecarboxylate', 'CHEBI:31575', 'AMY5118', 'NSC8510', 'Ethyl parahydroxybenzoate (JP17)', 'HMS2091E17', 'Parahydroxybenzoic acid ethyl ester', 'Pharmakon1600-01400151', '4-hydroxy benzoic acid ethyl ester', 'HY-B0934', 'NSC-8510', 'NSC23514', 'Tox21_111961', 'Tox21_300335', 'BDBM50428380', 'NSC755851', 's4525', 'ETHYL HYDROXYBENZOATE [MART.]', 'AKOS000120512', 'ETHYL HYDROXYBENZOATE [WHO-DD]', 'ETHYL HYDROXYBENZOATE [WHO-IP]', 'Tox21_111961_1', 'CCG-213682', 'CS-4403', 'DB13628', 'ETHYL PARAHYDROXYBENZOATE [JAN]', 'NSC-755851', 'NCGC00160654-02', 'NCGC00160654-03', 'NCGC00160654-04', 'NCGC00160654-06', 'NCGC00254462-01', 'AC-11586', 'AC-34532', 'AS-11988', 'NCI60_041866', 'SBI-0206674.P002', 'ETHYL ESTER OF P-HYDROXYBENZOIC ACID', 'E0884', 'ETHYLIS HYDROXYBENZOAS [WHO-IP LATIN]', 'FT-0623514', 'FT-0626357', 'FT-0668364', 'H0211', 'NS00008316', 'EN300-16106', '4-FLUORO-3-METHYLPHENYLMAGNESIUMBROMIDE', 'D01647', 'Ethyl 4-hydroxybenzoate, ReagentPlus(R), 99%', 'ETHYL PARAHYDROXYBENZOATE [EP IMPURITY]', 'ETHYL PARAHYDROXYBENZOATE [EP MONOGRAPH]', 'W18471', 'AB00375765_03', 'A804518', 'Q229976', 'SR-05000001552', 'SR-05000001552-1', 'W-108475', 'BRD-K02464583-001-01-4', 'Ethyl 4-hydroxybenzoate, SAJ first grade, >=99.0%', 'PROPYL HYDROXYBENZOATE IMPURITY C [EP IMPURITY]', 'Z53833636', 'Ethyl 4-hydroxybenzoate, Vetec(TM) reagent grade, 99%', 'Ethylparaben, certified reference material, TraceCERT(R)', 'F0728-0009', 'METHYL PARAHYDROXYBENZOATE IMPURITY B [EP IMPURITY]', 'Ethylparaben, United States Pharmacopeia (USP) Reference Standard', 'Ethyl parahydroxybenzoate, European Pharmacopoeia (EP) Reference Standard', 'Ethylparaben, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H', 'E4B', 'BBL012166', 'STK070911', 'A16012', 'Ethyl parahydroxybenzoate; Ethyl 4-hydroxybenzoate', 'Ethylparaben', 'Ethylparaben', '120-47-8']	166.062994	1.05178	missing	mcebio	pluskal_mce_1D2_N17_id
MINDHVHHQZYEEK-HBBNESRFSA-N	MINDHVHHQZYEEK	CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O	C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	Mupirocin	['Mupirocin', '12650-69-0', 'Pseudomonic acid', 'Bactroban', 'Mupirocine', 'Centany', 'Pseudomonic acid A', 'Bactoderm', 'Mupirocina', 'Mupirocinum', 'Turixin', 'BRL 4910A', 'BRL-4910A', 'trans-Pseudomonic acid', '9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid', 'Bactroban (TN)', 'CHEMBL719', 'NSC-759182', 'CHEBI:7025', 'D0GX863OA5', 'MRC', 'DTXSID0046438', 'MFCD01711620', 'L-talo-Non-2-enonic acid, 5,9-anhydro-2,3,4,8-tetradeoxy-8-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiranyl]methyl]-3-methyl-, 8-carboxyoctyl ester, (2E)-', 'NCGC00164554-03', 'Plasimine', 'mupirocin calcium salt', '80558-54-9', '9-(((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoic acid', 'Mupirocine [French]', 'Mupirocinum [Latin]', 'Mupirocina [Spanish]', 'Bactroban Ointment', '(E)-(2S,3R,4R,5S)-5-((2S,3S,4S,5S)-2,3-Epoxy-5-hydroxy-4-methylhexyl)tetrahydro-3,4-dihydroxy-beta-methyl-2H-pyran-2-crotonic acid, ester with 9-hydroxynonanoic acid', '9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid', 'Centany (TN)', 'Mupirocin Neo-Sensitabs', 'Mupirocin (USP/INN)', 'SR-05000001947', '115074-43-6', 'UNII-D0GX863OA5', '1jzs', 'Mupirocin [USAN:USP:INN:BAN]', 'Mupirocin,(S)', '(E)-(2S,3R,4R,5S)-5-[(2S,3S,4S,5S)-2,3-Epoxy-5-hydroxy-4-methylhexyl]tetrahydro-3,4-dihydroxy-beta-methyl-2H-pyran-2-crotonic acid, ester with 9-hydroxynonanoic acid', '9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyloxy)nonanoic acid', 'mupirocin lithium salt', 'CPD000471888', 'MUPIROCIN [INN]', 'MUPIROCIN [MI]', 'MUPIROCIN [USAN]', 'MUPIROCIN [VANDF]', 'MUPIROCIN [MART.]', 'MUPIROCIN [USP-RS]', 'MUPIROCIN [WHO-DD]', 'SCHEMBL3291', '8-Carboxyoctyl (E)-4-(2S,3R,4R,5S)-5-((2S,3S,4S,5S)-2,3-epoxy-5-hydroxy-4-methylhexyl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)-3-methylcrotonat', 'MLS001074711', 'BIDD:GT0320', 'Mupirocin, Pseudomonic Acid A', 'MUPIROCIN [GREEN BOOK]', 'cid_446596', 'SCHEMBL1027618', 'MUPIROCIN [ORANGE BOOK]', 'Pseudomonic acid A lithium salt', 'DTXCID8026438', 'MUPIROCIN [EP MONOGRAPH]', 'MUPIROCIN [USP IMPURITY]', 'CHEBI:94519', 'GTPL10916', 'MUPIROCIN [USP MONOGRAPH]', 'MINDHVHHQZYEEK-HBBNESRFSA-N', 'HMS2234E20', 'HMS3259L05', 'HMS3712K03', 'Pharmakon1600-01505706', 'HY-B0958', 'Tox21_112183', 'BDBM50290686', 'MFCD11977847', 'NSC759182', 'NSC815348', 'AKOS015994756', 'Mupirocin, >=92% (HPLC), powder', 'CCG-213522', 'DB00410', 'FD12069', 'KS-5137', 'NC00620', 'NSC 759182', 'NSC-815348', 'NCGC00164554-05', 'NCGC00164554-06', 'AS-11580', 'SMR000471888', 'SBI-0206892.P001', 'CAS-12650-69-0', 'M2955', 'NS00005446', 'S4297', 'A11983', 'D01076', 'M-8680', 'AB01563109_01', 'Mupirocin, Antibiotic for Culture Media Use Only', 'EN300-21680763', 'Q413578', 'SR-05000001947-1', 'SR-05000001947-2', 'BRD-K15262564-001-06-9', 'Mupirocin, United States Pharmacopeia (USP) Reference Standard', '(2E)-5,9-ANHYDRO-2,3,4,8-TETRADEOXY-8-(((2S,3S)-3-((1S,2S)-2-HYDROXY-1-METHYLPROPYL)OXIRANYL)METHYL)-3-METHYL-L-TALO-NON-2-ENONIC ACID, 8-CARBOXYOCTYL ESTER', '5,9-Anhydro-2,3,4,8-tetradeoxy-8-[[3-(2-hydroxy-1-methylpropyl)oxiranyl]methyl]-3-methyl-[2E,8[2S,3S(1S,2S)]]-L-talonon-2-enonic acid 8-carboxyoctyl ester', '9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)-tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyloxy)nonanoic acid', '9-((E)-4-{(2S,3R,4R,5S)-3,4-Dihydroxy-5-[(2S,3S)-3-((1S,2S)-2-hydroxy-1-methyl-propyl)-oxiranylmethyl]-tetrahydro-pyran-2-yl}-3-methyl-but-2-enoyloxy)-nonanoic acid', '9-((E)-4-{(2S,3R,4R,5S)-3,4-Dihydroxy-5-[(2S,3S)-3-((1S,2S)-2-hydroxy-1-methyl-propyl)oxiranylmethyl]tetrahydro-pyran-2-yl}-3-methyl-but-2-enoyloxy)nonanoic acid calcium salt', '9-((E)-4-{(2S,3R,4R,5S)-3,4-Dihydroxy-5-[(2S,3S)-3-((1S,2S)-2-hydroxy-1-methyl-propyl)oxiranylmethyl]tetrahydro-pyran-2-yl}-3-methyl-but-2-enoyloxy)nonanoic acid lithium salt', '9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoic acid', '9-(4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)-tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyloxy)nonanoic acid', '9-(4-{3,4-Dihydroxy-5-[3-(2-hydroxy-1-methyl-propyl)-oxiranylmethyl]-tetrahydro-pyran-2-yl}-3-methyl-but-2-enoyloxy)-nonanoic acid (Mupirocin)', '9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3- [(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl] oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid', '9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid', '9-[[(2E)-4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiranyl]methyl]tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl]oxy]nonanoic acid', 'Mupirocin; 9-[[(2E)-4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiranyl]methyl]tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl]oxy]nonanoic acid', 'NONANOIC ACID, 9-((3-METHYL-1-OXO-4-(TETRAHYDRO-3,4-DIHYDROXY-5-((3-(2-HYDROXY-1-METHYLPROPYL)OXIRANYL)METHYL)-2H-PYRAN-2-YL)-2-BUTENYL)OXY)-, (2S-(2.ALPHA.(E),3.BETA.,4.BETA.,5.ALPHA.(2R*,3R*(1R*,2R*))))-', 'Nonanoic acid, 9-((3-methyl-1-oxo-4-(tetrahydro-3,4-dihydroxy-5-((3-(2-hydroxy-1-methylpropyl)oxiranyl)methyl)-2H-pyran-2-yl)-2-butenyl)oxy)-, (2S-(2alpha(E),3beta,4beta,5alpha(2R*,3R*(1R*,2R*))))-', 'rel-9-(((E)-4-((2S,3R,4R,5S)-3,4-Dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoic acid', 'TALO-NON-2-ENONICACID,5,9-ANHYDRO-2,3,4,8-TETRADEOXY-8-[[3-(2-HYDROXY-1-METHYLPROPYL)OXIRANYL]METHYL]-3-METHYL-,8-CARBOXYOCTYLESTER,STEREOISOMER', 'BRL-4910A; Pseudomonic acid', 'Mupirocin', 'Mupirocin', '12650-69-0']	500.298533	2.5925000000000016	negative	mcebio	pluskal_mce_1D2_N17_id
DTUQWGWMVIHBKE-UHFFFAOYSA-N	DTUQWGWMVIHBKE	O=CCc1ccccc1	O=CCc1ccccc1	phenylacetaldehyde	['phenylacetaldehyde', '2-phenylacetaldehyde', '122-78-1', 'Benzeneacetaldehyde', 'Hyacinthin', 'Phenylethanal', 'alpha-Tolualdehyde', '2-Phenylethanal', 'Phenylacetic aldehyde', 'Oxophenylethane', 'alpha-Toluic aldehyde', 'Acetaldehyde, phenyl-', 'Benzylcarboxaldehyde', '1-Oxo-2-phenylethane', 'Phenacetaldehyde', 'phenyl acetaldehyde', 'phenyl-Acetaldehyde', '.alpha.-Tolualdehyde', 'Benzacetaldehyde', 'Phenylacetaldehyde (natural)', 'alpha-Phenylacetaldehyde', 'Benzenacetaldehyde', '.alpha.-Toluic aldehyde', 'FEMA No. 2974', 'UNII-U8J5PLW9MR', 'NSC 406309', 'U8J5PLW9MR', 'EINECS 204-574-5', 'alpha-Tolyaldehyde', 'Acetaldehyde, phenyl- (8CI)', 'DTXSID3021483', 'CHEBI:16424', 'AI3-02175', 'NSC-406309', 'a-Tolyaldehyde', 'DTXCID501483', 'FEMA NO. 2874', 'CAS-122-78-1', 'benzeneethanal', 'a-Tolualdehyde', '2-phenylethanone', 'a-toluic aldehyde', 'Phenylacetoaldehyde', 'benzene acetaldehyde', 'a-Phenylacetaldehyde', '2-phenyl-acetaldehyde', 'bmse000427', 'NCIOpen2_003602', 'Phenylacetaldehyde, >=90%', 'SCHEMBL18972', 'PHENYLACETALDEHYDE [MI]', 'PHENYLACETALDEHYDE [FCC]', 'CHEMBL1233464', 'PHENYLACETALDEHYDE [FHFI]', 'STR00412', 'Tox21_201582', 'Tox21_302945', 'MFCD00006993', 'NSC406309', 's9357', 'AKOS000119316', 'CCG-266073', 'CS-W011205', 'DB02178', 'HY-W010489', 'Phenylacetaldehyde, >=95%, FCC, FG', 'NCGC00249076-01', 'NCGC00256522-01', 'NCGC00259131-01', 'DB-041686', 'NS00013128', 'P0119', 'EN300-18996', 'C00601', 'D78329', '10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1', 'A804962', 'Q424998', 'doi:10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1', 'Q-201558', 'F2190-0653', 'Z104472146', 'D60A2590-0A65-4BA8-A05B-D8423408535C', 'InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H', 'FT-0631709', 'phenylacetaldehyde', '2-Phenylacetaldehyde', '122-78-1']	120.057515	1.37329	missing	mcebio	pluskal_mce_1D2_N17_id
UYEMGAFJOZZIFP-UHFFFAOYSA-N	UYEMGAFJOZZIFP	O=C(O)c1cc(O)cc(O)c1	O=C(O)c1cc(O)cc(O)c1	3,5-DIHYDROXYBENZOIC ACID	['3,5-DIHYDROXYBENZOIC ACID', '99-10-5', 'alpha-Resorcylic acid', '5-Carboxyresorcinol', 'Benzoic acid, 3,5-dihydroxy-', '3,5-Dihydroxybenzoicacid', '3,5-Dihydroxy-benzoic acid', '3,5-DIHYDROXYBENZOATE', 'NSC 22948', '.alpha.-Resorcylic acid', 'a-resorcylic acid', '3,5-Dihydroxy benzoic acid', 'MFCD00002512', '2WC5LMO6L1', 'CHEMBL95308', 'CHEBI:39912', '3,5-Dihydroxybenzoic acid, 97%', 'NSC-22948', '3,5-dihydroxybenzoic acid (alpha-resorcylic acid)', 'UNII-2WC5LMO6L1', 'EINECS 202-730-7', 'BRN 2207864', 'AI3-52338', '|A-Resorcylic acid', '3,5-dihyroxybenzoic acid', '3_5_dihydroxybenzoic_acid', '3,5-Dihydroxybenzoate, IX', 'SCHEMBL28106', '4-10-00-01501 (Beilstein Handbook Reference)', 'GTPL5783', 'DTXSID8059184', 'NSC22948', 'STR02341', 'BBL019762', 'BDBM50336490', 's6160', 'STL146349', 'AKOS005721135', 'AB00234', 'AC-1166', 'CS-W016276', 'HY-W015560', 'PS-4051', '34D', 'AC-10253', 'SY003472', 'DB-028292', '3,5-Dihydroxybenzoic acid (ACD/Name 4.0)', 'D0570', 'D2554', 'NS00001748', '3,5-Dihydroxybenzoic Acid (?-Resorcylic Acid)', 'EN300-112021', 'P16552', 'AE-562/40806860', 'alpha-Resorcylic Acid (3,5-Dihydroxybenzoic Acid)', 'Q-200348', 'Q4634089', 'TERBUTALINE SULFATE IMPURITY A [EP IMPURITY]', 'F0001-2331', 'Z1255485190', '3,5-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%', 'InChI=1/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11', '145639-71-0', '19991-00-5', '3,5-DHBA', 'FT-0602267', '3,5-DIHYDROXYBENZOIC ACID', '3,5-Dihydroxybenzoic acid', '99-10-5']	154.026609	-0.18353	negative	mcebio	pluskal_mce_1D2_N17_id
SINQIEAULQKUPD-UHFFFAOYSA-N	SINQIEAULQKUPD	COc1ccc2cc(-c3c(-c4ccncc4)[nH]c(-c4ccc([S+](C)[O-])cc4)n3)ccc2c1	COc1ccc2cc(-c3c(-c4ccncc4)[nH]c(-c4ccc([S+](C)[O-])cc4)n3)ccc2c1	948557-43-5	['948557-43-5', 'Tie2 kinase inhibitor', 'Tie2 kinase inhibitor 1', 'Tie2 kinase-IN-1', 'Tie2-IN-5', '4-(4-(6-methoxynaphthalen-2-yl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-5-yl)pyridine', 'CHEMBL237352', '4-(6-METHOXY-2-NAPHTHYL)-2-(4-METHYLSULFINYLPHENYL)-5-(4-PYRIDYL)-1H-IMIDAZOLE', '4-[4-(6-Methoxy-2-naphthalenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl]pyridine', '4-[4-(6-methoxynaphthalen-2-yl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine', '4-[4-(6-methoxy-2-naphthalenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine', 'Tie2 Kinase', 'Tie2kinase-IN-1', 'Tie-2 kinase Inhibitor', 'MLS006011077', 'GTPL9348', 'SCHEMBL17835458', 'CHEBI:91442', 'DTXSID60635231', 'HMS3655I07', 'HMS3672K19', 'BCP23755', 'EX-A7310', 'BDBM50217603', 'AKOS037515690', 'CCG-264916', 'compound 5 [PMID: 17618114]', '4-[2-(4-methanesulfinylphenyl)-5-(6-methoxynaphthalen-2-yl)-1H-imidazol-4-yl]pyridine', 'NCGC00346554-01', 'NCGC00386151-02', 'AS-56742', 'SMR004702865', 'DB-113069', 'HY-100556', 'CS-0019702', 'S1577', 'SW219921-1', 'A917005', 'Q27163288', 'Tie2 IN 5; Tie2IN5; Tie2 inhibitor 5; Tie2-inhibitor-5; Tie2 kinase inhibitor 5', '4-[2-(4-METHANESULFINYLPHENYL)-5-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZOL-4-YL]PYRIDINE', 'FT-0671288', '948557-43-5', 'Tie2 kinase inhibitor 1', '948557-43-5']	439.135448	3.5660000000000025	both	mcebio	pluskal_mce_1D2_N18_id
DAXYUDFNWXHGBE-KAXDATADSA-N	DAXYUDFNWXHGBE	CCC1CN2CCC3(C(=O)Nc4ccccc43)C2CC1C(=COC)C(=O)OC	CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	Rhynchophylline	"['Rhynchophylline', '76-66-4', 'Rhyncophylline', 'Rhynchophyllin', 'Rhynocophylline', 'Mitrinermine', 'Mitrinermin', 'UNII-46BQ79VJ8D', '46BQ79VJ8D', 'NSC 21731', 'CHEMBL519266', 'CHEBI:70069', 'DTXSID70878612', 'NSC-21731', ""Spiro[3H-indole-3,1'(5'H)-indolizine]-7'-acetic acid,6'-ethyl-1,2,2',3',6',7',8',8'a-octahydro-a-(methoxymethylene)-2-oxo-,methyl ester, (aE,1'R,6'R,7'S,8'aS)-"", 'Corynoxan-16-carboxylic acid, 16,17-didehydro-17-methoxy-2-oxo-, methyl ester, (7-beta,16E,20-alpha)-', 'Isorhychophylline', '39032-61-6', 'RHYNCHOPHYLLINE [MI]', 'SCHEMBL2047380', 'DAXYUDFNWXHGBE-KAXDATADSA-N', 'DTXCID001016656', 'HMS3887A03', 'HY-N0387', 'BDBM50251393', 'MFCD00221748', 's9400', 'AKOS037514819', 'CCG-268460', 'CS-3807', ""methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate"", '1ST159052', 'R0105', 'C09236', 'Q7321711', ""RHYNCHOPHYLLINE (CONSTITUENT OF CAT'S CLAW)"", ""RHYNCHOPHYLLINE (CONSTITUENT OF CAT'S CLAW) [DSC]"", 'CORYNOXAN-16-CARBOXYLIC ACID, 16,17-DIDEHYDRO-17-METHOXY-2-OXO-, METHYL ESTER, (7.BETA.,16E,20.ALPHA.)', 'CORYNOXAN-16-CARBOXYLIC ACID, 16,17-DIDEHYDRO-17-METHOXY-2-OXO-, METHYL ESTER, (7beta,16E,20alpha)', ""Rel-methyl (E)-2-((3R,6'R,7'S,8a'S)-6'-ethyl-2-oxo-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indoline-3,1'-indolizin]-7'-yl)-3-methoxyacrylate"", 'Rhynchophylline', 'Rhynchophylline', '76-66-4']"	384.204907	2.2648800000000007	positive	mcebio	pluskal_mce_1D2_N18_id
KRZBCHWVBQOTNZ-RDJMKVHDSA-N	KRZBCHWVBQOTNZ	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(OC(=O)C=Cc2cc(O)c(O)cc2)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2cc(O)c(O)cc2)C1O	Isochlorogenic acid A	['Isochlorogenic acid A', '3,5-Dicaffeoylquinic acid', '2450-53-5', '3,5-Di-O-caffeoylquinic acid', '89919-62-0', '3,5-DCQA', '3,5-Dicaffeoyl-epi-quinic acid', '(E,E)-3,5-Di-O-caffeoylquinic acid', 'Quinic acid 3,5-di-O-caffeate', '(1S,3R,4S,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylic acid', '(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid', '879305-14-3', '3,5-Dicaffeoylquininic acid', '3,5-DICQA', 'CJ 4-16-4', 'CJ-4-16-4', 'CHEMBL249447', 'ND94C5E75K', '3,5-di-O-caffeoyl quinic acid', 'CHEMBL4289566', 'CHEBI:65751', 'Dicaffeoylquinic acid', '(1S,3R,4S,5R)-1,3,4,5-tetrahydroxy-1-carboxycyclohexane3,5-di-3-(3,4-dihydroxyphenyl)propenoate', '(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic acid', '(3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid', '3,5-dicaffeoyl quinic acid', '3,5-O-dicaffeoylquinic acid', 'Isochlorogenic-acid-A', 'Methylhydrogenphthalate', '3,5-dicaffeoylquinate', '3,5-H56:H75dicaffeoyl-epi-quinic acid', 'UNII-ND94C5E75K', '3,5-Di-o-caffeoylquinic acid/Isochlorogenic acid A', '3,5-di-O-Aaffeoylquinic acid', 'Rel-3,5-Dicaffeoylquinic Acid', 'CHEMBL4466054', 'SCHEMBL13567304', 'SCHEMBL20339739', 'ACon1_002290', 'GTPL12548', 'DTXSID00424282', '(-)-3,5-Dicaffeoyl quinic acid', 'HY-N0056', 'HY-N9895', 'BDBM50362839', 'BDBM50466107', 'MFCD00951290', 's9282', '(E,E)-3,5-O-dicaffeoylquinic acid', 'AKOS015903388', 'AKOS016007890', 'AKOS032948323', 'CCG-269821', 'CS-3768', 'NCGC00169984-01', 'NCGC00169984-03', 'NCGC00390251-01', '(3R,5R)-3,5-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl))-1,4-dihydroxy-cyclohexanecarboxylic acid', '1ST40155', 'BS-42212', 'PD197614', '3,5-DI-O-(E)-CAFFEOYLQUINIC ACID', 'CS-0204164', 'A877898', 'Q-100315', '3,5-Di-caffeoylquinic acid, >=95% (LC/MS-ELSD)', 'Q27134233', '(1.ALPHA.,3R,4.ALPHA.,5R)-3,5-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4-DIHYDROXYCYCLOHEXANECARBOXYLIC ACID', '(1|A,3R,4|A,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylic acid', '(1R,3R,4S,5R)-3,5-Bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid', '(1S,3R,4R,5R)-3,5-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexanecarboxylic acid', '(1S,3R,4S,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylicacid', '(1S,3R,4S,5R)-3,5-BIS(((E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL)OXY)-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID', 'CYCLOHEXANECARBOXYLIC ACID, 1,4-DIHYDROXY-3,5-BIS(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1.ALPHA.,3R,4.ALPHA.,5R)-', 'CYCLOHEXANECARBOXYLIC ACID, 3,5-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4-DIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-', 'CYCLOHEXANECARBOXYLIC ACID, 3,5-BIS((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4-DIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.(E),4.ALPHA.,5.BETA.(E)))-', '3,5-CQA', '(3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid', '1,4alpha-Dihydroxy-3beta,5alpha-bis(3,4-dihydroxycinnamoyloxy)cyclohexane-1beta-carboxylic acid', '1,4beta-Dihydroxy-3beta,5alpha-bis[3-(3,4-dihydroxyphenyl)acryloyloxy]cyclohexane-1beta-carboxylic acid', '3,5-Dicaffeoylquinic acid; 3,5-CQA', 'Isochlorogenic acid A', 'Isochlorogenic acid A', '2450-53-5']	516.126776	-0.9294600000000004	both	mcebio	pluskal_mce_1D2_N18_id
GYFFKZTYYAFCTR-AVXJPILUSA-N	GYFFKZTYYAFCTR	O=C(C=Cc1cc(O)c(O)cc1)OC1C(O)CC(O)(C(=O)O)CC1O	O=C(/C=C/c1cc(O)c(O)cc1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O	Cryptochlorogenic acid	['Cryptochlorogenic acid', '905-99-7', '4-Caffeoylquinic acid', '4-O-Caffeoylquinic acid', '4-Cqa', '4-o-Caffeoyl quinic acid', 'Quinic acid 4-O-caffeate', '4-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid', 'F23DJ84IZ9', '(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid', 'CHEMBL4203706', 'MFCD10566638', '4-(3,4-Dihydroxycinnamoyl)quinic acid', '4-O-trans-caffeoylquinic acid', '(1alpha,3R,4alpha,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid', '82638-23-1', '87099-73-8', 'rel-(1S,3R,4S,5R)-4-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid', 'Cryptochlorogenic-acid', '4-Caffeoylquinic acid;4-O-Caffeoylquinic acid', 'Quinic acid, 4-caffeoyl-', 'UNII-F23DJ84IZ9', '4-O-(E)-caffeoylquinic acid', 'CHEMBL3092676', 'Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester', 'Quinic acid, 4-caffeoyl-, E-', 'SCHEMBL18180782', 'SCHEMBL20883249', 'ACon1_000120', 'CHEBI:75491', 'HY-N0787', 'BDBM50455380', 's9319', '4-O-Caffeoylquinic acid, >=98.0%', 'AKOS026674252', 'AKOS037514601', 'CCG-268076', 'CS-3767', 'NCGC00180861-01', '(1alpha,3alpha,4alpha,5beta)-4-(3-(3,4-(Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid', '(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxy-cyclohexanecarboxylic acid', '1ST40095', 'BS-17821', 'PD118874', 'Cryptochlorogenic acid, analytical standard', '4-Caffeoylquinic acid/ Cryptochlorogenic acid', 'Q-100886', 'B0B55D52-5101-4E6D-AA67-72D1CECBAA5A', 'Q27145347', '49B68A4C-6EC9-4441-B7D7-E3B740A8CDEC', '(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid', 'CYCLOHEXANECARBOXYLIC ACID, 4-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,3,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-', 'Cyclohexanecarboxylic acid, 4-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-', 'Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-1R-propenyl)oxy)-1,3,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-', 'CYCLOHEXANECARBOXYLIC ACID, 4-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,3,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-', 'Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-', 'Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-', '1,3beta,5alpha-Trihydroxy-4alpha-(3,4-dihydroxycinnamoyloxy)cyclohexane-1beta-carboxylic acid', '4-Caffeoylquinic acid; 4-O-Caffeoylquinic acid', 'Cryptochlorogenic acid', 'Cryptochlorogenic acid', '905-99-7']	354.095082	-1.62543	negative	mcebio	pluskal_mce_1D2_N18_id
QUKGYYKBILRGFE-UHFFFAOYSA-N	QUKGYYKBILRGFE	CC(=O)OCc1ccccc1	CC(=O)OCc1ccccc1	BENZYL ACETATE	['BENZYL ACETATE', '140-11-4', 'Acetic acid benzyl ester', 'Benzyl ethanoate', 'Acetic acid, phenylmethyl ester', 'Phenylmethyl acetate', 'Acetic acid, benzyl ester', 'Phenylmethyl ethanoate', 'alpha-Acetoxytoluene', '(Acetoxymethyl)benzene', 'NCI-C06508', 'Benzylester kyseliny octove', 'Caswell No. 081EA', 'FEMA No. 2135', 'Benzyl acetate (natural)', 'NSC 4550', 'Acetic acid phenylmethyl ester', 'CCRIS 1423', 'HSDB 2851', 'Plastolin I', 'UNII-0ECG3V79ZJ', 'EINECS 205-399-7', '0ECG3V79ZJ', 'DTXSID0020151', 'CHEBI:52051', '.alpha.-Acetoxytoluene', 'AI3-01996', 'NSC-4550', 'Benzyl ester of acetic acid', 'Benzyl-23456-d5 Acetate', 'DTXCID40151', 'EC 205-399-7', 'Benzyl acetate + glycine combination', 'MFCD00008712', 'BENZYL ACETATE (IARC)', 'BENZYL ACETATE [IARC]', 'CAS-140-11-4', 'Acetic acid-benzyl ester', 'Benzylester kyseliny octove [Czech]', 'ACETATO DE BENCILO', 'Benzyl acetate, primary pharmaceutical reference standard', '?Benzyl acetate', 'FEMA 2135', 'J0Z', 'nchem.167-comp5', 'Benzyl acetate, >=99%', 'BENZYL ACETATE [MI]', 'WLN: 1VO1R', 'SCHEMBL43745', 'BENZYL ACETATE [FCC]', 'BENZYL ACETATE [FHFI]', 'BENZYL ACETATE [HSDB]', 'BENZYL ACETATE [INCI]', 'BENZYL ACETATE [VANDF]', 'CHEMBL1233714', 'AMY3828', 'NSC4550', 'Benzyl acetate, analytical standard', 'HY-N7124', 'Tox21_201826', 'Tox21_302841', 's5576', 'STL283809', 'Benzyl acetate, >=99%, FCC, FG', 'AKOS015841099', 'CCG-266204', 'CS-W018145', 'NCGC00090779-01', 'NCGC00090779-02', 'NCGC00090779-03', 'NCGC00256379-01', 'NCGC00259375-01', 'LS-13613', 'A0022', 'Benzyl acetate, natural, >=99%, FCC, FG', 'E1501', 'NS00002107', 'Benzyl acetate, Selectophore(TM), >=99.5%', 'G75933', 'EN300-1267317', 'Q424223', 'J-007357', 'W-200649', 'Z19628364', 'InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H', 'Acetic acid benzyl', 'Benzyl Acetate Natural', 'Acetic acid,phenylmethyl ester', 'FT-0621741', 'BENZYL ACETATE', 'Benzyl acetate', '140-11-4']	150.06808	1.69499	missing	mcebio	pluskal_mce_1D2_N18_id
NFHSJYKXENYICE-UHFFFAOYSA-N	NFHSJYKXENYICE	O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c-2cccc1F)N1CCOCC1	O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c-2cccc1F)N1CCOCC1	MSC2360844	['MSC2360844', '1305267-37-1', 'IOA244', 'IOA-244', 'roginolisib', 'MSC-2360844', '6K8FC2TF54', '[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone', '(6-Fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-C)pyrazol-3-yl)-4-morpholinylmethanone', '[6-Fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinylmethanone', '6-Fluoro-1-(4-((morpholin-4-yl)methyl)phenyl)-3-(morpholine-4-carbonyl)-1H,4H-5lambda6-thiochromeno(4,3-C)pyrazole-5,5-dione', '6-fluoro-1-{4-[(morpholin-4-yl)methyl]phenyl}-3-(morpholine-4-carbonyl)-1H,4H-5lambda6-thiochromeno[4,3-c]pyrazole-5,5-dione', 'Methanone, (6-fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-C)pyrazol-3-yl)-4-morpholinyl-', 'Methanone, [6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinyl-', 'roginolisib [INN]', 'Ioa 244', 'UNII-6K8FC2TF54', 'SCHEMBL12849', 'CHEMBL3683575', 'IOA 244 [WHO-DD]', 'IOA-244 [WHO-DD]', 'GTPL12487', 'BDBM169989', 'EX-A7793', 'compound 339 [US9073940]', 'NSC827886', 'AKOS040733785', 'NSC-827886', 'compound 1 [WO2022207646A1]', 'MS-29748', 'HY-135827', 'CS-0114316', 'G17512', 'US9073940, 339', 'MSC2360844', 'MSC2360844', '1305267-37-1']	526.168619	1.4281299999999997	positive	mcebio	pluskal_mce_1D2_N18_id
TZFWDZFKRBELIQ-UHFFFAOYSA-N	TZFWDZFKRBELIQ	O=c1[nH]c2c(ccc(Cl)c2)o1	O=c1[nH]c2c(ccc(Cl)c2)o1	chlorzoxazone	['chlorzoxazone', '95-25-0', 'Paraflex', 'Chlorzoxazon', '5-Chloro-2-benzoxazolone', 'Chloroxazone', '5-Chloro-2-benzoxazolinone', 'Biomioran', 'Myoflexin', 'Myoflexine', 'Pathorysin', 'Escoflex', 'Miotran', 'Neoflex', 'Solaxin', 'Mioran', '5-Chloro-2(3H)-benzoxazolone', '5-Chloro-2-hydroxybenzoxazole', '5-Chlorobenzoxazolidone', '2(3H)-Benzoxazolone, 5-chloro-', 'Chlorzoxane', '5-Chlorobenzo[d]oxazol-2(3H)-one', '5-Chloro-2-benzoxazolol', 'Parafon Forte DSC', 'Strifon Forte Dsc', 'Usaf ma-10', '5-Chlorobenzoxazol-2-one', '5-Chlorobenzoxazolone', '5-Chloro-1,3-benzoxazol-2(3H)-one', '2-Hydroxy-5-chlorobenzoxazole', 'Chlorsoxazone', 'Chlorzoxazonum', 'Klorzoxazon', 'Nyoflex', 'Parafon', 'Remofleks', '5-chloro-3H-1,3-benzoxazol-2-one', '5-Chlorbenzoxazolin-2-on', 'Clorzoxazona', '5-Chloro-3(H)-2-benzoxazolone', '5-Chlorobenzoksazolon-2', '5-Chlorobenzoksazolinon-2', 'chlorzoxazona', 'Lorzone', 'Strifon', '5-chlorobenzoxazolin-2-one', '5-chlorobenzo[d]oxazol-2-ol', 'Chlorzoxazonum [INN-Latin]', 'Clorzoxazona [INN-Spanish]', 'NSC 26189', '2-BENZOXAZOLINONE, 5-CHLORO-', '5-chloro-3H-benzooxazol-2-one', '5-chloro-1,3-benzoxazol-2-ol', 'EINECS 202-403-9', 'UNII-H0DE420U8G', 'CHEBI:3655', 'H0DE420U8G', 'DTXSID9022813', 'AI3-63119', 'MFCD00005717', 'CHEMBL1371', 'MLS000069380', 'DTXCID302813', '5-chloro-2,3-dihydro-1,3-benzoxazol-2-one', 'Parafon Forte', 'Chlorzoxazone [USP:INN:BAN:JAN]', 'NSC26189', 'NSC-26189', 'CAS-95-25-0', 'NCGC00015238-02', 'SMR000058269', 'Chlorzoxazonum (INN-Latin)', 'Clorzoxazona (INN-Spanish)', 'CLW', 'CHLORZOXAZONE (MART.)', 'CHLORZOXAZONE [MART.]', 'CHLORZOXAZONE (USP-RS)', 'CHLORZOXAZONE [USP-RS]', 'Chlorzoxazone (USP:INN:BAN:JAN)', 'CHLORZOXAZONE (USP IMPURITY)', 'CHLORZOXAZONE [USP IMPURITY]', 'CHLORZOXAZONE (USP MONOGRAPH)', 'CHLORZOXAZONE [USP MONOGRAPH]', '5-Chlorobenzoksazolon-2 [Polish]', '5-Chlorobenzoksazolinon-2 [Polish]', 'Paraflex (TN)', 'SR-01000075207', 'component of Parafon Forte', 'chlorozoxazone', 'Clorzoxazone', 'Chlorzoxazone (JAN/USP/INN)', 'Parafon Dsc', 'Prestwick_62', 'Chlorzoxazone,(S)', '5-Chlorobenzoxazolinone', 'Spectrum_000148', 'Opera_ID_1659', 'Prestwick0_000163', 'Prestwick1_000163', 'Prestwick2_000163', 'Prestwick3_000163', 'Spectrum2_001149', 'Spectrum3_000350', 'Spectrum4_000287', 'Spectrum5_000745', 'Lopac-C-4397', 'CHLORZOXAZONE [MI]', 'C 4397', 'CHLORZOXAZONE [INN]', 'CHLORZOXAZONE [JAN]', '5-Chloro-benzooxazol-2-ol', '5-chloro-2-benzoxazolinoone', '5-chloro-benzoxazolin-2-one', 'Lopac0_000253', 'SCHEMBL35177', 'BSPBio_000025', 'BSPBio_002019', 'CHLORZOXAZONE [VANDF]', 'KBioGR_000814', 'KBioSS_000628', 'WLN: T56 BMVOJ HG', 'DivK1c_000895', 'SPECTRUM1500188', 'SPBio_001077', 'SPBio_001946', 'CHLORZOXAZONE [WHO-DD]', 'BPBio1_000029', 'GTPL2322', 'HMS502M17', 'KBio1_000895', 'KBio2_000628', 'KBio2_003196', 'KBio2_005764', 'KBio3_001239', 'M03BB03', 'NINDS_000895', 'HMS1568B07', 'HMS1920O07', 'HMS2091E14', 'HMS2095B07', 'HMS2235I19', 'HMS3259I15', 'HMS3260D08', 'HMS3373P17', 'HMS3652K22', 'HMS3712B07', 'HMS3885N07', 'Pharmakon1600-01500188', 'CHLORZOXAZONE [ORANGE BOOK]', 'BCP07916', 'HY-B1462', 'STR00805', 'Tox21_110105', 'Tox21_500253', 'BDBM50290811', 'CCG-40323', 'NSC756693', 's4155', 'AKOS000404381', 'Tox21_110105_1', 'component of Parafon Forte (Salt/Mix)', 'CS-5155', 'DB00356', 'HG-0202', 'LP00253', 'NC00499', 'NSC-756693', 'SDCCGSBI-0050241.P005', '5-chloranyl-3H-1,3-benzoxazol-2-one', '5-chloro-1,3-benzoxazole-2(3H)-one', 'IDI1_000895', 'Chlorzoxazone 1.0 mg/ml in Acetonitrile', 'NCGC00015238-01', 'NCGC00015238-03', 'NCGC00015238-04', 'NCGC00015238-05', 'NCGC00015238-06', 'NCGC00015238-07', 'NCGC00015238-08', 'NCGC00015238-09', 'NCGC00015238-10', 'NCGC00015238-13', 'NCGC00015238-24', 'NCGC00093714-01', 'NCGC00093714-02', 'NCGC00093714-03', 'NCGC00093714-04', 'NCGC00260938-01', '5-Chloro-1,3-benzoxazol-2(3H)-one #', 'AC-12192', 'BP-11613', 'meso-Butane-1,2,3,4-tetracarboxylicAcid', 'SBI-0050241.P004', 'AB00051947', 'C2237', 'EU-0100253', 'NS00001077', 'SW196377-3', 'EN300-31026', 'C07931', 'D00771', 'D78096', 'AB00051947_05', 'AB00051947_06', 'A845253', 'Q3294630', 'SR-01000075207-1', 'SR-01000075207-3', 'SR-01000075207-5', 'W-100168', 'BRD-K98174813-001-05-7', 'BRD-K98174813-001-08-1', 'Z57183224', 'Chlorzoxazone, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10', 'Chlorzoxazone-[13C,15N,18O]', '5-Chloro-2-hydroxybenzo[d]oxazole', 'ACT08248', 'ALBB-012641', 'STK071582', 'DB-057571', 'FT-0620220', 'A16449', 'chlorzoxazone', 'Chlorzoxazone', '95-25-0']	168.993056	2.24597	negative	mcebio	pluskal_mce_1D2_N18_id
RFZPGNRLOKVZJY-AWEZNQCLSA-N	RFZPGNRLOKVZJY	CC(NC(=O)c1c(OCc2ccc(Cl)cc2)ccs1)c1ccccc1	C[C@H](NC(=O)c1c(OCc2ccc(Cl)cc2)ccs1)c1ccccc1	1203680-76-5	['1203680-76-5', 'as1949490', 'AS 1949490', 'AS-1949490', '3-[(4-Chlorophenyl)methoxy]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide', 'CHEMBL2337806', '(S)-3-((4-Chlorobenzyl)oxy)-N-(1-phenylethyl)thiophene-2-carboxamide', 'MLS006010769', 'GTPL8878', 'SCHEMBL21857864', 'HMS3414B09', 'HMS3678B09', 'BDBM50430584', 'AKOS024457770', 'NCGC00346882-01', 'AS-16435', 'HY-18686', 'SMR004701459', 'CS-0013879', 'F81709', 'A898999', 'J-004322', 'Q27074523', '3-[(4-Chlorophenyl)methoxy]-N-[(1S) -1-phenylethyl]thiophene-2-carboxamide', '1203680-76-5', 'AS1949490', '1203680-76-5']	371.074677	4.844960000000004	positive	mcebio	pluskal_mce_1D2_N18_id
SYKBZXMKAPICSO-NSHDSACASA-N	SYKBZXMKAPICSO	CC1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1	C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1	PQR530	['PQR530', '1927857-61-1', 'PQR 530', 'CHEMBL4453693', '4-(difluoromethyl)-5-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-2-amine', '4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine', '(S)-4-(difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine', 'PQR-530', 'SCHEMBL17748679', 'C18H23F2N7O2', 'SYKBZXMKAPICSO-NSHDSACASA-N', 'AMY16805', 'EX-A2825', 'BDBM50515201', 'NSC802821', 'AKOS040742439', 'NSC-802821', 'AC-30340', 'MS-26990', 'CID 121334433', 'HY-107365', 'CS-0028216', 'G16261', 'M1J', 'PQR530', 'PQR530', '1927857-61-1']	407.188129	-0.0614599999999978	positive	mcebio	pluskal_mce_1D2_N18_id
AEMOLEFTQBMNLQ-AQKNRBDQSA-N	AEMOLEFTQBMNLQ	O=C(O)C1OC(O)C(O)C(O)C1O	O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	D-GlcA	['D-GlcA', 'D-Glucopyranuronate', 'D-Glucopyranuronic Acid', 'D-Glucuronate', 'D-Glucuronic Acid', 'GlcA', 'Glucopyranuronate', 'Glucopyranuronic Acid', 'Glucuronate', 'Glucuronic Acid', '528-16-5', 'CHEBI:47952', '(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid', 'EINECS 208-429-7', 'D-(+)-glucuronic acid', 'DTXSID50894097', 'NSC 165', '72121-88-1', 'D-glucopyranuronicacid', 'Glucuronsaeure', 'Glukuronsaeure', 'D-Glucuronsaeure', 'D-Glukuronsaeure', 'Maybridge1_004154', 'bmse000140', 'Epitope ID:115136', 'SCHEMBL30411', 'CHEBI:4178', 'CHEMBL496672', 'CHEBI:24298', 'HMS553E20', 'DTXCID30196465', 'DTXCID401324136', 'CCG-49770', 'AKOS015955920', 'NCGC00496851-01', 'DB-297148', 'NS00080075', 'C00191', 'EN300-315936', 'SR-01000639202-1', 'O_FULL_00000000001000_GS_791', '(2S,3S,4S,5R)-3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylic acid', '(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid', '10133-02-5', 'WURCS=2.0/1,1,0/[a2122A-1x_1-5]/1/', '6556-12-3', 'D-GlcA', 'D-Glucuronic acid', '6556-12-3']	194.042653	-3.1291000000000007	negative	mcebio	pluskal_mce_1D2_N18_id
IKIIZLYTISPENI-ZFORQUDYSA-N	IKIIZLYTISPENI	O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Baicalin	['Baicalin', '21967-41-9', 'Baicalein 7-O-glucuronide', '7-D-Glucuronic acid-5,6-dihydroxyflavone', 'CHEBI:2981', 'Baicalein 7-glucuronide', 'MFCD00134418', '347Q89U4M5', '5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid', 'CHEMBL485818', 'UNII-347Q89U4M5', '5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide', 'Baicalein 7-O-.beta.-D-glucuronide', 'beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl', '(2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid', 'BAICALEIN 7-O-BETA-D-GLUCURONIDE', '5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid', '5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl |A-D-Glucopyranosiduronic Acid', 'BAICALEIN 7-O-GLUCURONIDE (USP-RS)', 'BAICALEIN 7-O-GLUCURONIDE [USP-RS]', 'baikalin', 'Baicaloside', 'Baicalin,(S)', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', '0XE', 'Baicalin, 95%', '(2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', 'BAICALIN [INCI]', '7-D-glucuronic acid-5,6-dihydroxy-flavone', 'BAICALIN [VANDF]', 'Baicalein-7-D-glucuronide', 'BAICALIN [WHO-DD]', '31564-28-0', 'SCHEMBL285082', 'Baicalein 7-beta-D-glucuronide', 'Baicalein 7-O-b-D-glucuronide', 'TJN-151', 'IKIIZLYTISPENI-ZFORQUDYSA-N', 'DTXSID701346569', 'BAICALIN 7-B-D-GLUCURONIDE', 'Baicalin, >=99.0% (HPLC)', 'HY-N0197', 'BDBM50242173', 'AKOS007930529', 'AKOS015955933', 'Baicalin 1000 microg/mL in Methanol', 'AC-7990', 'AM84780', 'CCG-214128', 'CS-5302', 'Baicalein 7-beta-D-glucopyranosiduronate', 'NCGC00386028-03', '(2S,3S,4S,5R,6S)-6-(5,6-DIHYDROXY-4-OXO-2-PHENYL-CHROMEN-7-YL)OXY-3,4,5-TRIHYDROXY-OXANE-2-CARBOXYLIC ACID', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', '1ST40031', 'AS-13226', 'PD132941', 'NS00097648', 'A815791', 'J-013512', 'Q-100275', 'Q2879368', 'BRD-K49962337-001-01-1', 'Baicalin, European Pharmacopoeia (EP) Reference Standard', '5,6,7-Trihydroxyflavone-7-O-.beta.-D-glucopyranosideuronic acid', '(2S,3S,4S,5R,6R)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylicacid', '.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,6-DIHYDROXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4, 5-trihydroxy-oxane-2-carboxylic acid', '5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl ss-D-glucopyranosiduronic acid', 'Baicalein 7-O-β-D-glucuronide', 'Baicalin', 'Baicalin', '21967-41-9']	446.084911	-1.1535799999999998	both	mcebio	pluskal_mce_1D2_N19_id
PLHJDBGFXBMTGZ-WEVVVXLNSA-N	PLHJDBGFXBMTGZ	O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1	O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1	furazolidone	"['furazolidone', 'Nitrofurazolidone', '67-45-8', 'Furazolidine', 'Nitrofuroxon', 'Furazolidon', 'Nifurazolidone', 'Diafuron', 'Furaxone', 'Furazol', 'Furazon', 'Furidon', 'Nitrofurazolidonum', 'Furoxone', 'Furozolidine', 'Coryzium', 'Furoxane', 'Nifulidone', 'Roptazol', 'Tikofuran', 'Topazone', 'Trichofuron', 'Tricofuron', 'Tricoron', 'Trifurox', 'Furall', 'Furaxon', 'Furoxal', 'Furoxon', 'Giardil', 'Giarlam', 'Medaron', 'Neftin', 'Nicolen', 'Optazol', 'Ortazol', 'Puradin', 'Corizium', 'Enterotoxon', 'Sclaventerol', 'Viofuragyn', 'Bifuron', 'Furovag', 'Nifuran', 'Furox', 'Furoxone Swine Mix', 'Usaf ea-1', ""3-(5'-Nitrofurfuralamino)-2-oxazolidone"", 'N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone', '3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone', 'Furazolidona', 'Furazolidonum', '2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-', '5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine', 'N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one', '3-((5-Nitrofurylidene)amino)-2-oxazolidone', '3-(5-Nitrofurfurylideneamino)-2-oxazolidinone', '3-((5-Nitrofurfurylidene)amino)-2-oxazolidone', '3-((5-Nitrofurfurylidene)amino)-2-oxazolidinone', '3-[(5-Nitrofurylidene)amino]-2-oxazolidone', '3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one', '3-(((5-Nitro-2-furanyl)methylene)amino)-2-oxazolidinone', '3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone', 'NF 180 custom mix ten', '3-[[(5-Nitro-2-furanyl)methylene]amino]-2-oxazolidinone', 'NSC-6469', '3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one', '2-Furanmethanimine, 5-nitro-N-(2-oxo-3-oxazolidinyl)-', 'MLS000069727', '3-{[(5-Nitro-2-furanyl)methylene]amino}-2-oxazolidinone', '2-Oxazolidinone, 3-(((5-nitro-2-furanyl)methylene)amino)-', 'NSC6469', '2-Oxazolidinone, 3-((5-nitrofurfurylidine)amino)-', 'MFCD00010550', 'NF 180', 'NCGC00095304-02', 'SMR000058228', '2-Oxazolidinone, 3-((5-nitrofurfurylidene)amino)-', 'Fiurox aerosol powder', '3-(((5-Nitrofuran-2-yl)methylene)amino)oxazolidin-2-one', 'DTXCID60809632', 'Furoxone (TN)', '1217222-76-8', '3-((5-Nitrofurfurylidine)amino)-2-Oxazolidinone', '3-[(5-Nitrofurfurylidine)amino]-2-Oxazolidinone', '5J9CPU3RE0', 'SR-05000001632', '2-Oxazolidinone, 3-[(5-nitrofurfurylidene)amino]-', '2-Oxazolidinone, 3-[(5-nitrofurfurylidine)amino]-', 'Furazolidone (USP/INN)', 'CHEBI:5195', 'DTXSID4041997', 'CAS-67-45-8', 'FZL', 'component of Topazone', 'component of Tricofuron', 'Opera_ID_256', 'Prestwick2_000808', 'Prestwick3_000808', 'Spectrum5_000742', 'FURAZOLIDONE [MI]', 'FURAZOLIDONE [INN]', 'F-8900', 'FURAZOLIDONE [HSDB]', 'FURAZOLIDONE [IARC]', 'CHEMBL1103', 'SCHEMBL64996', 'BSPBio_000675', 'BSPBio_002052', 'FURAZOLIDONE [MART.]', 'MLS001304180', 'BIDD:GT0182', 'FURAZOLIDONE [USP-RS]', 'FURAZOLIDONE [WHO-DD]', 'SPECTRUM1500309', 'BPBio1_000743', 'HMS500E07', '3-[(E)-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one', '3-[[(5-Nitro-2-furanyl)methylene]-amino]-2-oxazolidinone', 'FURAZOLIDONE [GREEN BOOK]', 'PLHJDBGFXBMTGZ-WEVVVXLNSA-N', '3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one', 'FURAZOLIDONE [ORANGE BOOK]', 'HMS1920O22', 'HMS2091H03', 'Pharmakon1600-01500309', 'FURAZOLIDONE [USP IMPURITY]', 'HY-B1336', 'FURAZOLIDONE [USP MONOGRAPH]', 'Tox21_111502', 'CCG-40233', 'NSC757038', 's4528', 'AKOS001678302', 'Furazolidone, Vetec(TM) reagent grade', 'Tox21_111502_1', 'CCG-266758', 'CS-4897', 'DB00614', 'NSC-757038', 'IDI1_000085', 'WLN: T5OJ BNW E1UN- AT5NVOTJ', 'NCGC00095304-01', 'NCGC00095304-03', 'NCGC00095304-04', 'NCGC00095304-05', 'NCGC00095304-06', 'NCGC00188974-01', 'AC-11695', 'AC-32486', 'SBI-0051388.P003', 'AB00443658', '3-(5-nitrofurfurylideneamino)oxazolidin-2-one', 'C07999', 'D00830', 'EN300-122609', 'AB00052000_03', 'Furazolidone, VETRANAL(TM), analytical standard', 'A835757', 'EN300-21037330', 'Furazolidone, Antibiotic for Culture Media Use Only', 'SR-05000001632-1', 'SR-05000001632-3', 'BRD-K10647544-001-02-0', 'BRD-K11756522-001-03-2', 'BRD-K11756522-001-04-0', 'Z57152562', '3-[(E)-(5-nitro-2-furanyl)methylideneamino]-2-oxazolidinone', '3-[[(5-Nitro-2-furanyl)methylene]amino]-2-oxazolidinone, 9CI', '3-([(5-Nitro-2-furyl)methylidene]amino)-1,3-oxazolidin-2-one #', '3-{[(5-NITRO-2-FURYL)METHYLENE]AMINO}-1,3-OXAZOLAN-2-ONE', 'Furazolidone, United States Pharmacopeia (USP) Reference Standard', '3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one', 'InChI=1/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5', '3-{[(E)-(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one', 'STK388219', 'A16011', '3-{[(1E)-(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one', 'furazolidone', 'Furazolidone', '67-45-8']"	225.03857	0.53858	positive	mcebio	pluskal_mce_1D2_N19_id
RJMUSRYZPJIFPJ-UHFFFAOYSA-N	RJMUSRYZPJIFPJ	O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1	O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1	niclosamide	"['niclosamide', '50-65-7', '5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide', 'Niclocide', 'Bayluscid', 'Phenasal', 'Cestocid', 'Devermin', 'Devermine', 'Helmiantin', 'Mansonil', 'Radeverm', 'Tredemine', 'Vermitid', 'Atenase', 'Fenasal', 'Iomesan', 'Iomezan', 'Lintex', 'Nasemo', 'Sagimid', 'Sulqui', 'Yomesan', 'Mato', 'Fedal-Telmin', 'Zestocarp', ""2',5-Dichloro-4'-nitrosalicylanilide"", 'Bayer 73', 'BAY 2353', 'Bayer 2353', 'Chemagro 2353', 'C13H8Cl2N2O4', 'Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-', 'Niclosamida', 'Niclosamidum', 'Niclosamide (anhydrous)', 'WR 46234', ""5-Chloro-2'-chloro-4'-nitrosalicylanilide"", 'HL 2447', 'Nitrophenyl chlorsalicylamide', 'Niclosamide, anhydrous', 'ENT 25823', 'nicolsamide', 'CCRIS 3437', '2-Hydroxy-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide', 'HSDB 1572', 'N-(2-Chloro-4-nitrophenyl)-5-chlorosalicylamide', '2-Chloro-4-nitrophenylamide-6-chlorosalicylic acid', 'SR 73', 'Niclosamidum [INN-Latin]', ""Salicylanilide, 2',5-dichloro-4'-nitro-"", ""2',5-Dichlor-4'-nitro-salizylsaeureanilid"", 'UNII-8KK8CQ2K8G', 'Niclosamida [INN-Spanish]', 'EINECS 200-056-8', '8KK8CQ2K8G', 'NSC 178296', 'NSC-178296', 'BRN 2820605', 'Niclosamide Anhydrous', 'Niclosamidum anhydrous', ""5-Chloro-N-(2'-chloro-4'-nitrophenyl)salicylamide"", 'AI3-25823', '5-Chlorosalicyloyl-(o-chloro-p-nitranilide)', 'BAY-2353', 'B 2353', ""N-(2'-Chlor-4'-nitrophenyl)-5-chlorsalicylamid"", 'CHEBI:7553', 'DTXSID7040362', 'Radewerm', ""N-(2'-Chloro-4'-nitrophenyl)-5-chlorosalicylamide"", 'MFCD00057597', 'CAS-50-65-7', 'NCGC00015735-07', 'Niclosamide 100 microg/mL in Acetonitrile', 'VU0243604', 'Niclosamidum (INN-Latin)', 'Niclosamida (INN-Spanish)', 'NICLOSAMIDE (MART.)', 'NICLOSAMIDE [MART.]', 'DTXCID5020362', 'Cestocide', 'NICLOSAMIDE (EP MONOGRAPH)', 'NICLOSAMIDE [EP MONOGRAPH]', 'Niclosamide [ISO]', 'Niclosamide [USAN:INN:BAN]', 'NICLOSAMIDE, ANHYDROUS (EP IMPURITY)', 'NICLOSAMIDE, ANHYDROUS [EP IMPURITY]', 'SR-01000076024', 'Niclosamide [BSI:ISO]', '5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-benzamide', 'Utosamide', 'Yomensan', 'niclo-samide', 'Niclocide (TN)', 'Prestwick_354', ""2',5-Dichlor-4'-nitro-salizylsaeureanilid [German]"", 'Mollutox (Salt/Mix)', ""N-(2'-Chlor-4'-nitrophenyl)-5-chlorsalicylamid [German]"", 'Spectrum_000239', 'Niclosamide (Niclocide)', 'Clonitralid (Salt/Mix)', 'Clonitralide (Salt/Mix)', 'NICLOSAMIDE [MI]', 'Prestwick0_000040', 'Prestwick1_000040', 'Prestwick2_000040', 'Prestwick3_000040', 'Spectrum2_001183', 'Spectrum3_000667', 'Spectrum4_000196', 'Spectrum5_001083', 'Lopac-N-3510', 'NICLOSAMIDE [INN]', 'Niclosamide (USAN/INN)', 'NICLOSAMIDE [HSDB]', 'NICLOSAMIDE [USAN]', 'NICLOSAMIDE [VANDF]', 'CHEMBL1448', 'Lopac0_000866', 'Oprea1_259151', 'SCHEMBL67182', 'BSPBio_000139', 'BSPBio_002333', 'KBioGR_000771', 'KBioSS_000719', 'NICLOSAMIDE [WHO-DD]', 'MLS002154181', 'DivK1c_000709', 'SPECTRUM1503265', 'SPBio_001225', 'SPBio_002060', 'BPBio1_000153', 'GTPL8494', 'NICLOSAMIDE [GREEN BOOK]', 'SCHEMBL18563900', 'WLN: WNR CG DMVR BQ EG', 'BDBM11242', 'HMS502D11', 'KBio1_000709', 'KBio2_000719', 'KBio2_003287', 'KBio2_005855', 'KBio3_001553', '5-Chloro-N-(2-chloro-4-nitro-phenyl)-2-hydroxy-benzamide', 'Niclosamide - CAS 50-65-7', 'NICLOSAMIDE [ORANGE BOOK]', 'P02DA01', 'NINDS_000709', 'BDBM513089', 'HMS1568G21', 'HMS2093A21', 'HMS2095G21', 'HMS2231H06', 'HMS3262N13', 'HMS3373P08', 'HMS3712G21', 'KUC107299N', 'Pharmakon1600-01503265', 'BCP22958', 'HY-B0497', 'Tox21_110209', 'Tox21_300749', 'Tox21_500866', 'CCG-39641', 'HB1435', 'NSC178296', 'NSC758440', 's3030', ""Salicylanilide,5-dichloro-4'-nitro-"", '2,5-dichloro-4-nitrosalicylanilide ?', 'AKOS003589004', 'NICLOSAMIDE ANHYDROUS [WHO-IP]', 'Tox21_110209_1', 'AT15436', 'BCP9000068', 'DB06803', 'KS-5210', 'LP00866', 'NSC-758440', 'SB19414', 'SDCCGSBI-0050841.P004', ""2',5'-Dichloro-4'-nitrosalicylanilide"", 'IDI1_000709', 'SMP2_000228', '5-chloro-N-(2-chloro-4-nitrophenyl)-', 'NCGC00015735-01', 'NCGC00015735-02', 'NCGC00015735-03', 'NCGC00015735-04', 'NCGC00015735-05', 'NCGC00015735-06', 'NCGC00015735-08', 'NCGC00015735-09', 'NCGC00015735-11', 'NCGC00015735-12', 'NCGC00015735-24', 'NCGC00094190-01', 'NCGC00094190-02', 'NCGC00094190-03', 'NCGC00094190-04', 'NCGC00254654-01', 'NCGC00261551-01', 'KSC-18-157-2', 'SMR000058390', 'SBI-0050841.P003', 'AB00052340', 'EU-0100866', 'FT-0603220', 'NICLOSAMIDUM ANHYDROUS [WHO-IP LATIN]', 'NS00000613', ""2',5-dichloro-2-hydroxy-4'-nitrobenzanilide"", 'EN300-92958', 'D00436', 'N 3510', 'AB00052340_08', 'AB00052340_09', 'A828227', 'Q418523', 'Q-201469', 'SR-01000076024-1', 'SR-01000076024-3', 'SR-01000076024-6', 'BRD-K35960502-001-06-9', 'BRD-K35960502-001-11-9', 'Z57902203', '5-Chloro-N-(2-chloro-4-nitrophenyl) -2-hydroxybenzamide', '5-chloranyl-N-(2-chloranyl-4-nitro-phenyl)-2-oxidanyl-benzamide', 'Niclosamide (anhydrous), European Pharmacopoeia (EP) Reference Standard', 'VUT', 'BBL004110', 'STK396676', 'DB-051812', 'BAY2353', 'niclosamide', 'Niclosamide', '50-65-7']"	325.986112	2.581160000000001	negative	mcebio	pluskal_mce_1D2_N19_id
VFDHMSXXELYMRW-ICSRJNTNSA-N	VFDHMSXXELYMRW	CCc1ccccc1OCC(O)CNC1CCCc2ccccc21	CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21	SR-59230A free base	['SR-59230A free base', 'SR 59230A - parent', '174689-38-4', 'YZ574930OD', 'SR-59230A', 'SR-59230A free base, (-)-', 'UNII-YZ574930OD', '(S)-1-(2-ETHYLPHENOXY)-3-(((S)-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)AMINO)PROPAN-2-OL', '2-Propanol, 1-(2-ethylphenoxy)-3-((1,2,3,4-tetrahydro-1-naphthalenyl)amino)-, (S-(R*,R*))-', 'Tocris-1511', 'SR-59230', 'GTPL547', 'SCHEMBL3692842', 'CHEMBL1326499', 'DTXSID6043884', 'BDBM86451', 'CHEBI:92621', 'EX-A3983A', 'MFCD00866998', 'SR 59,230A', '(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol', 'NCGC00025196-01', 'NCGC00378545-01', 'CAS_174689-39-5', 'Q7392878', 'BRD-K35430135-003-01-5', '1-(2-ethylphenoxy)-3-[[(1s)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]-(2s)-2-propanol', '3-(2-ethylphenoxy)-[(1s)-1,2,3,4-tetrahydronaphth-1-ylamino]-(2s)-2-propanol', '1135278-41-9', 'SR59230A (hydrochloride)', 'SR 59230A hydrochloride', 'sr59230a hydrochloride', '(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol;hydrochloride', '1-(2-ETHYLPHENOXY)-3-[[(1S)-1,2,3,4-TETRAHYDRO-1-NAPHTHALENYL]AMINO]-(2S)-2-PROPANOL HYDROCHLORIDE', '(2S)-1-(2-ethylphenoxy)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propan-2-ol hydrochloride', 'SCHEMBL2334376', 'DTXSID7042562', 'AKOS024456639', 'MS-25740', 'HY-103200', 'CS-0025290', 'J-002983', 'SR-59230A free base', 'SR59230A (hydrochloride)', '1135278-41-9']	325.204179	3.0293600000000014	positive	mcebio	pluskal_mce_1D2_N19_id
ACWBQPMHZXGDFX-QFIPXVFZSA-N	ACWBQPMHZXGDFX	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C	valsartan	"['valsartan', '137862-53-4', 'Diovan', 'Tareg', 'CGP 48933', 'Provas', 'Exforge', 'CGP-48933', 'Prexxartan', 'Valzaar', 'Valtan', ""(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid"", 'N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine', 'UNII-80M03YXJ7I', 'MFCD00865840', 'NSC-758927', '80M03YXJ7I', 'CHEBI:9927', '(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid', 'L-Valsartan', 'HSDB 7519', ""L-Valine, N-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'CHEMBL1069', '137863-60-6', ""L-Valine, N-(1-oxopentyl)-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'DTXSID6023735', 'DAFIRO COMPONENT VALSARTAN', 'EZR-104', 'COPALIA COMPONENT VALSARTAN', 'EC 604-045-2', 'EXFORGE COMPONENT VALSARTAN', 'IMPRIDA COMPONENT VALSARTAN', 'Valsartan [USAN:USP:INN:BAN]', 'ENTRESTO COMPONENT VALSARTAN', 'VALTURNA COMPONENT VALSARTAN', 'DAFIRO-HCT COMPONENT VALSARTAN', 'DIOVAN HCT COMPONENT VALSARTAN', 'VALSARTAN COMPONENT OF COPALIA', 'VALSARTAN COMPONENT OF EXFORGE', 'BYVALSON COMPONENT OF VALSARTAN', 'COPALIA-HCT COMPONENT VALSARTAN', 'EXFORGE HCT COMPONENT VALSARTAN', 'IMPRIDA-HCT COMPONENT VALSARTAN', ""N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine"", 'VALSARTAN COMPONENT OF BYVALSON', 'VALSARTAN COMPONENT OF ENTRESTO', 'VALSARTAN COMPONENT OF IMMPRIDA', 'VALSARTAN COMPONENT OF VALTURNA', 'NSC 758927', 'VALSARTAN COMPONENT OF DAFIRO-HCT', 'VALSARTAN COMPONENT OF DIOVAN HCT', 'Kalpress', 'VALSARTAN COMPONENT OF COPALIA-HCT', 'VALSARTAN COMPONENT OF EXFORGE HCT', 'VALSARTAN COMPONENT OF IMPRIDA-HCT', 'Miten', 'Nisis', 'Vals', ""(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine"", 'VALSARTAN (MART.)', 'VALSARTAN [MART.]', 'VALSARTAN (USP-RS)', 'VALSARTAN [USP-RS]', ""(s)-2-(n-((2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)-3-methylbutanoic acid"", 'VALSARTAN (EP IMPURITY)', 'VALSARTAN [EP IMPURITY]', 'VALSARTAN (EP MONOGRAPH)', 'VALSARTAN [EP MONOGRAPH]', 'VALSARTAN (USP MONOGRAPH)', 'VALSARTAN [USP MONOGRAPH]', 'Valsartan (USAN:USP:INN:BAN)', 'N-[p-(o-1H-Tetrazol-5-ylphenyl)benzyl]-N-valeryl-L-valine', 'C24H29N5O3', '[3H]valsartan', ""N-(1-OXOPENTYL)-N-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-L-VALINE"", ""N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine"", '(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid', '(2S)-3-Methyl-2-(pentanoyl-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)amino)butanoic acid', 'SMR000466318', 'Diovan (TN)', 'DTXCID603735', 'valsartanum', 'Valpression', 'Valsartana', 'Varexan', ""(S)-N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)-methyl)-valine"", ""L-Valine, N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", ""N-pentanoyl-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-L-valine"", ""N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)valine"", 'Valsartan,(S)', 'Valsartan- Bio-X', 'U35', 'valsartan (Diovan)', 'Spectrum_001796', 'VALSARTAN [INN]', 'VALSARTAN [JAN]', 'VALSARTAN [MI]', 'VALSARTAN [HSDB]', 'VALSARTAN [USAN]', 'N-(1-Oxopentyl)-N-', 'Spectrum2_001120', 'Spectrum3_001831', 'Spectrum4_000749', 'Spectrum5_001582', 'VALSARTAN [VANDF]', 'SCHEMBL2542', 'VALSARTAN [WHO-DD]', 'BSPBio_003501', 'GTPL593', 'KBioGR_001078', 'KBioSS_002289', 'VALSARTAN [EMA EPAR]', 'MLS000759423', 'MLS001424088', 'BIDD:GT0345', 'SPECTRUM1505209', 'SPBio_001260', 'Valsartan (JP17/USP/INN)', 'GTPL3937', 'VALSARTAN [ORANGE BOOK]', 'Valsartan, >=98% (HPLC)', 'KBio2_002287', 'KBio2_004855', 'KBio2_007423', 'KBio3_003006', 'C09CA03', 'VAL-489', 'ACWBQPMHZXGDFX-QFIPXVFZSA-N', 'HMS1922L21', 'HMS2051L12', 'HMS2093K22', 'HMS2232F05', 'HMS3651E04', 'HMS3715P12', 'Pharmakon1600-01505209', ""(2R)-3-Methyl-2-[pentanoyl[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]amino]butanoic Acid (Valsartan (R)-Enantiomer)"", 'BCP05184', 'AGSAV301 COMPONENT VALSARTAN', 'BDBM50049186', 'HB3381', 'NSC758927', 's1894', 'AKOS015914315', 'AKOS015994698', 'AC-4543', 'AM90287', 'CCG-101028', 'CCG-221275', 'CS-1967', 'DB00177', 'DS-1248', 'KS-1194', 'NC00278', ""N-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-N-pentanoyl-L-valine"", 'NCGC00178027-08', 'NCGC00178027-11', 'BV164506', 'HY-18204', 'SBI-0206738.P001', 'SW197658-2', 'V0112', 'D00400', 'AB00639940-06', 'AB00639940-08', 'AB00639940_09', 'AB00639940_11', 'EN300-6482022', 'Q155472', 'SR-05000001928', 'J-007068', 'SR-05000001928-1', 'BRD-K45158365-001-02-3', 'BRD-K45158365-001-05-6', '(S)-N-(1-carboxy-2-methylprop-1-yl)-N-pentanoyl-N-', 'Z1379303659', 'Valsartan, European Pharmacopoeia (EP) Reference Standard', ""N-Valeryl-N-[2'-(5-tetrazolyl)biphenyl-4-ylmethyl]-L-valine"", 'Valsartan, United States Pharmacopeia (USP) Reference Standard', ""N-Valeryl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-L-valine"", 'Valsartan, Pharmaceutical Secondary Standard; Certified Reference Material', ""(5)-2-{N-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]pentanamido}-3-methylbutanoic acid"", ""(S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-yl]-amino}-butyric acid"", ""L-Valine,N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]methyl]-(9ci)"", ""N-(1-oxopentyl)-N-[[2'-(1h-tetrazol-5-yl) [1,1'-bi-phenyl]-4-yl]methyl]-l-valine"", ""N-(1-Oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-(L)-valine"", ""N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-L-valine"", 'Valsartan for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Valsartan for system suitability, European Pharmacopoeia (EP) Reference Standard', ""(2S)-3-Methyl-2-(N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)butanoic  acid"", ""(2S)-3-methyl-2-(N-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoic acid"", '(2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid', ""(2S)-3-Methyl-2-{N-pentanoyl-N'-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butanoic acid"", ""(2S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoicacid"", ""(S)-2-(N-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid"", ""(S)-3-methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)biphenyl-4-yl]methyl}pentanamido)butanoic acid"", '(s)-3-methyl-2-[N-({4-[2-(2h-1,2,3,4-tetrazol-5-yl) phenyl]phenyl}methyl)pentanamido]butanoic acid', '(S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid', ""(s)-3-methyl-2-{pentanoyl-[-2'-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-3-Methyl-2-{pentanoyl-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'(1H-tetrazol-5-yl)biphenyl-4-yl-methyl]amine"", ""(S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amine"", ""(S)-N-(1-Carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-amine"", ""2-{[2''-(2,3-Dihydro-1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-pentanoyl-amino}-3-methyl-butyric acid"", ""3-Methyl-2-{((S)-pentanoyl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", '(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid', 'ACT02671', 'V-120', ""L-Valine,N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]methyl]- (9CI)"", '(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid.', 'valsartan', 'Valsartan', '137862-53-4']"	435.22704	3.346950000000001	both	mcebio	pluskal_mce_1D2_N19_id
KTHDTJVBEPMMGL-VKHMYHEASA-N	KTHDTJVBEPMMGL	CC(=O)NC(C)C(=O)O	CC(=O)N[C@@H](C)C(=O)O	N-Acetyl-L-alanine	['N-Acetyl-L-alanine', '97-69-8', 'Ac-Ala-OH', 'N-ACETYLALANINE', 'acetyl-l-alanine', 'Acetylalanine', '(2S)-2-acetamidopropanoic acid', 'N-Acetyl-S-alanine', '2-Acetamidopropionic acid', 'L-N-Acetylalanine', 'L-Alanine, N-acetyl-', 'Alanine, N-acetyl-, L-', '(S)-2-acetamidopropanoic acid', 's-(-)-n-acetylalanine', 'N-Acetyl-L-alpha-alanine', '26C4VY6Z0M', '(S)-2-Acetamidopropionic Acid', 'CHEBI:40992', '(S)-2-(acetylamino)propanoic acid', 'Alanine, N-acetyl-', 'MFCD00063132', '110294-55-8', 'Sudismase', 'Sudismase [INN]', 'UNII-26C4VY6Z0M', 'UNII-OZ9YA0932I', 'n-acetyl alanine', 'N-acetyl-l-ala', 'NSC-186892', '(S)-2-Acetylamino-propionic acid', 'EINECS 202-602-0', 'NSC 186892', '(S)-N-Acetylalanine', 'N-Acetyl-(S)-alanine', 'CH3CONHCH(CH3)COOH', '(S)-(-)-N-Acetylalanine', 'N-Acetyl-L-.alpha.-alanine', 'SCHEMBL330009', 'N-Acetyl-L-alanine, ~99%', 'OZ9YA0932I', 'CHEMBL1231115', 'DTXSID50861704', '(2S)-2-(Acetylamino)propanoic acid', 's3094', 'AKOS010366966', 'AKOS015837738', 'AM81475', 'CS-W004066', 'DB02518', 'FD21035', 'HY-W004066', 'AC-19165', 'AS-19296', 'NS00015172', 'EN300-862647', 'M03026', 'Q27093502', 'Z98655371', '139CB1C7-D3CD-42B2-AA12-D5B74EF36071', 'AYA', 'N-Acetylsuperoxide dismutase (human clone pS 61-10 copper-zinc subunit protein moiety reduced)', 'ACT00056', 'N-Acetyl-L-alanine', 'Ac-Ala-OH', '97-69-8']	131.058243	-0.4044000000000001	missing	mcebio	pluskal_mce_1D2_N19_id
HKMPJRGWSUCANB-UHFFFAOYSA-N	HKMPJRGWSUCANB	CC(C)(C)c1nc(-c2cc(Cl)ccc2)c(CNC(=O)Nc2cc(F)c(CO)cc2)s1	CC(C)(C)c1nc(-c2cc(Cl)ccc2)c(CNC(=O)Nc2cc(F)c(CO)cc2)s1	MDR-652	['MDR-652', '1933528-96-1', '1-((2-(tert-Butyl)-4-(3-chlorophenyl)thiazol-5-yl)methyl)-3-(3-fluoro-4-(hydroxymethyl)phenyl)urea', 'CHEMBL4448147', '1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea', 'SCHEMBL17785023', 'MDR652; MDR 652', 'BCP33294', 'EX-A4270', 'BDBM50519719', 'MFCD32693922', 'AKOS040745052', 'MS-28109', 'HY-136363', 'CS-0128723', 'D81650', '3-{[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl}-1-[3-fluoro-4-(hydroxymethyl)phenyl]urea', 'MDR-652', 'MDR-652', '1933528-96-1']	447.118354	4.789340000000004	negative	mcebio	pluskal_mce_1D2_N19_id
QFUXQRHAJWXPGP-YLYZPZNOSA-N	QFUXQRHAJWXPGP	CC1C(c2cc3c(cc2)OCO3)OC(c2cc3c(cc2)OCO3)C1C	C[C@@H]1[C@H](C)[C@@H](c2cc3c(cc2)OCO3)O[C@@H]1c1cc2c(cc1)OCO2	(-)-Zuonin A	['(-)-Zuonin A', 'CHEMBL2151191', 'd-epigalbacin', '84709-25-1', 'HY-N7394A', 'BDBM50392850', 'MS-25190', 'CS-0119326', 'G17628', '5-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole', '(?)-Zuonin A', '(-)-Zuonin A', '(-)-Zuonin A', '84709-25-1']	340.131074	2.2697400000000005	missing	mcebio	pluskal_mce_1D2_N19_id
HKEAFJYKMMKDOR-VPRICQMDSA-N	HKEAFJYKMMKDOR	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Puerarin	"['Puerarin', '3681-99-0', 'Kakonein', 'Daidzein-8-C-glucoside', '7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one', 'Puerarin 80 mm', 'CHEBI:8633', 'Daidzein 8-c-glucoside', 'NPI 031G', '7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', 'NSC-380711', 'Z9W8997416', 'Puerarin, analytical standard', 'AC1NQZ4N', 'MFCD00063399', '8-C-glucoside', '8-Glucosyldaidzein', 'UNII-Z9W8997416', 'NSC 380711', ""7,4'-Dihydroxy-8-C-glucosylisoflavone"", 'BRN 0064198', '8-Glucopyranosyldaidzein', 'PUERARIN [INCI]', 'PUERARIN [WHO-DD]', 'SureCN8581666', '4-19-00-03200 (Beilstein Handbook Reference)', 'MLS002473178', 'BIDD:ER0101', 'CHEMBL486386', 'SCHEMBL8581666', 'GTPL12553', 'HKEAFJYKMMKDOR-VPRICQMDSA-', 'DTXSID30958020', 'HKEAFJYKMMKDOR-VPRICQMDSA-N', 'HMS2198M10', 'Puerarin, >=98.0% (HPLC)', '7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', 'HY-N0145', 'BDBM50129558', '8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'AKOS007930376', 'AKOS015965556', 'CS-6158', 'DB12290', 'KS-5191', '4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-', '1ST40127', '7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one', 'AC-20294', 'SMR001397270', 'NS00018338', ""4',7-DIHYDROXY-8-C-GLUCOSYLISOFLAVONE"", 'Q63408673', 'Z1494829516', '(1S)-1,5-Anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol', '4H-1-BENZOPYRAN-4-ONE, 8-.BETA.-D-GLUCOPYRANOSYL-7-HYDROXY-3-(4-HYDROXYPHENYL)-', '(1S)-1,5-anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol', 'InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1', '8-(-bet.-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one', '8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'Puerarin', 'Puerarin', '3681-99-0']"	416.110732	-0.5019800000000001	both	mcebio	pluskal_mce_1D2_N19_id
RJWJHRPNHPHBRN-FKVJWERZSA-N	RJWJHRPNHPHBRN	OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12	OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	Aucubin	['Aucubin', '479-98-1', 'rhinanthin', 'Aucuboside', 'Rhimantin', 'UNII-2G52GS8UML', 'EINECS 207-540-8', '2G52GS8UML', 'NSC 407293', 'Aucubine', 'CHEBI:69796', 'MFCD00136026', '1,4a,5,7a-Tetrahydro-5-hydroxy-7-hydroxymethylcyclopenta(c)pyran-1-yl-beta-D-glucopyranoside', 'NSC-407293', '(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl beta-D-glucopyranoside', '(2S,3R,4S,5S,6R)-2-(((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'aucubuside', 'AUCUBIN [MI]', 'Aucubin, analytical standard', 'MLS002473252', 'SCHEMBL381032', 'CHEMBL514882', 'MEGxp0_001729', 'ACon1_002452', 'DTXSID60963965', 'RJWJHRPNHPHBRN-FKVJWERZSA-N', 'HMS3098B08', 'HY-N0664', 's5459', 'AKOS015896774', 'CCG-267985', 'CS-5367', 'LMPR0102070006', 'NCGC00169833-01', 'NCGC00169833-02', '(1S-(1alpha,4aalpha,5alpha,7aalpha))-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside', '(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', 'AC-33938', 'AS-74899', 'SMR001397339', 'AUCUBIN (CONSTITUENT OF CHASTE TREE)', 'C09771', 'A827419', 'Aucubin, primary pharmaceutical reference standard', 'Q418014', 'Q-100516', '(1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)CYCLOPENTA(C)PYRAN-1-YL-.BETA.-D-GLUCOPYRANOSIDE', '(1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)CYCLOPENTA(C)PYRAN-1-YL-beta-D-GLUCOPYRANOSIDE', '(2S,3R,4S,5S,6R)-2-((1S,4aR,5R,7aS)-5-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-1-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', '.beta.-D-Glucopyranoside, (1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl', 'B-D-GLUCOPYRANOSIDE, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)CYCLOPENTA[C]PYRAN-1-YL', '(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'Aucubin', 'Aucubin', '479-98-1']	346.126382	-2.801499999999999	negative	mcebio	pluskal_mce_1D2_N19_id
RFFOTVCVTJUTAD-UHFFFAOYSA-N	RFFOTVCVTJUTAD	CC(C)C12CCC(C)(CC1)O2	CC(C)C12CCC(C)(CC1)O2	1,4-Cineole	['1,4-Cineole', '470-67-7', 'Isocineole', '1,4-Cineol', '1,4-EPOXY-P-MENTHANE', 'p-Menthane, 1,4-epoxy-', 'FEMA No. 3658', 'Isocineple', 'p-Menthane, 1,4-epoxy', '1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane', '1-Methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)heptane', '1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptane', '1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane', '7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl-', 'B55JTU839B', '7-Oxabicyclo(2.2.1)heptane, 1-methyl-4-(1-methylethyl)-', 'CHEBI:80788', '1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane', '7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-', '1-METHYL-4-(1-METHYLETHYL)-7-OXABICYCLO[2.2.1]HEPTANE', '4-isopropyl-1-methyl-7-oxabicyclo[2.2.1]heptane', '1,4-Cineole (natural)', 'HSDB 5425', 'EINECS 207-428-9', 'BRN 0104974', 'UNII-B55JTU839B', '5-17-01-00273 (Beilstein Handbook Reference)', 'SCHEMBL231925', '1,4-CINEOLE [FHFI]', '1,4-Cineole, >=85%', 'CHEMBL2288022', 'DTXSID3047396', 'SCHEMBL13180469', 'SCHEMBL15450554', 'SCHEMBL18993155', '1,4-Cineole, analytical standard', 'RFFOTVCVTJUTAD-AOOOYVTPSA-N', '7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl- (6CI)', '1,4-Cineole, >=95%, FG', 'HY-N7117', '(+/-)-1,4-CINEOLE', 'MFCD00209502', 's5419', '1,4-EPOXY-P-MENTHANE [HSDB]', 'CCG-266250', 'AS-81210', '1ST159200', '1-isopropyl-4-methylbicyclo[2.2.1]heptane', 'C3652', 'CS-0066997', 'NS00012694', 'C16909', 'F82275', '1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane #', 'Q12470088', '1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9CI', '(1S,4S)-1-ISOPROPYL-4-METHYL-7-OXABICYCLO[2.2.1]HEPTANE', '(1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane', 'IsocineoleIsocineole', '1beta,4beta-Epoxy-p-menthane', '4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptane', '1,4-Cineole', '1,4-Cineole', '470-67-7']	154.135765	2.7441000000000013	missing	mcebio	pluskal_mce_1D2_N20_id
BNWJOHGLIBDBOB-UHFFFAOYSA-N	BNWJOHGLIBDBOB	C=CCc1cc2c(OCO2)c(OC)c1	C=CCc1cc2c(OCO2)c(OC)c1	Myristicin	['Myristicin', '607-91-0', 'Myristicine', '6-Allyl-4-methoxy-1,3-benzodioxole', '4-Methoxy-6-(2-propenyl)-1,3-benzodioxole', '5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene', '1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-', 'Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-', 'CHEBI:68234', '5-Allyl-2,3-(methylendioxy)anisole', '6-allyl-4-methoxybenzo[d][1,3]dioxole', '04PD6CT78W', '4-Methoxy-6-[2-propenyl]-1,3-benzodioxole', 'DTXSID1025693', 'MFCD00133549', '4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole', 'Myristicin (6CI)', 'CCRIS 6782', 'HSDB 3516', 'EINECS 210-146-9', 'BRN 0166218', 'UNII-04PD6CT78W', 'Myristicin_major', '4-methoxy-6-prop-2-enyl-1,3-benzodioxole', 'MYRISTICIN [MI]', 'MYRISTICIN [HSDB]', 'SCHEMBL68041', '5-19-02-00631 (Beilstein Handbook Reference)', 'MLS001065535', 'Myristicin, analytical standard', 'CHEMBL481044', 'DTXCID605693', 'HMS2270K14', 'HY-N2510', 'Tox21_200172', 'BDBM50242966', 's3291', 'STK693140', '6-allyl-4-methoxy-benzo-1,3-dioxole', 'AKOS005604763', 'CCG-208543', 'NCGC00091427-01', 'NCGC00091427-02', 'NCGC00257726-01', '1ST40367', 'AC-34678', 'CAS-607-91-0', 'MS-23038', 'SMR000112534', '1-Allyl-3-methoxy-4,5-methylenedioxybenzene', 'CS-0022781', 'NS00017756', 'C10480', '5-Allyl-1-methoxy-2,3-(methylenedioxy)-Benzene', '4-methoxy-6-(prop-2-en-1-yl)-1,3-benzodioxole', 'Q414057', 'SR-01000838340', '4-Methoxy-6-(2-propenyl)-1,3-benzodioxole, 9CI', '5-ALLYL-1-METHOXY-2,3-METHYLENEDIOXYBENZENE', '6-ALLYL-1,3-BENZODIOXOL-4-YL METHYL ETHER', 'SR-01000838340-3', '1-Methoxy-2,3-methylenedioxy-5-(2-propenyl)benzene', '1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- (9CI)', 'FT-0672575', 'NCGC00091427-03!4-methoxy-6-prop-2-enyl-1,3-benzodioxole', 'Myristicin', 'Myristicin', '607-91-0']	192.078644	0.71046	missing	mcebio	pluskal_mce_1D2_N20_id
RGZXAQQHXALOBL-UHFFFAOYSA-N	RGZXAQQHXALOBL	C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4c(OC)cc(OCCN(C)C)cc4)nc32)ccc1	C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4c(OC)cc(OCCN(C)C)cc4)nc32)ccc1	EGFR-IN-1	['EGFR-IN-1', 'CHEMBL3633152', '1625677-63-5', 'SCHEMBL15994254', 'BDBM50131843', 'AKOS040733069', 'HY-19617', 'CS-0015974', 'EGFR-IN-1 (TFA)', 'EGFR-IN-1 TFA', 'HY-19617B', 'MS-30837', 'CS-0131618', 'EGFR-IN-1', 'EGFR-IN-1 (TFA)', None]	514.232853	2.06632	both	mcebio	pluskal_mce_1D2_N20_id
NFYMGJSUKCDVJR-UHFFFAOYSA-N	NFYMGJSUKCDVJR	CCCc1nc2c(s1)c1ccccc1nc2N	CCCc1nc2c(s1)c1ccccc1nc2N	2-propylthiazolo[4,5-c]quinolin-4-amine	['2-propylthiazolo[4,5-c]quinolin-4-amine', '256922-53-9', 'CL075', 'CL-075', 'CHEMBL512901', '3M-002', '2-Propyl[1,3]thiazolo[4,5-C]quinolin-4-Amine', '2-PROPYL-[1,3]THIAZOLO[4,5-C]QUINOLIN-4-AMINE', 'L07', 'SCHEMBL482958', 'GTPL9270', 'DTXSID80436686', 'NFYMGJSUKCDVJR-UHFFFAOYSA-N', 'EX-A5490', 'BDBM50398245', 'MFCD09998898', 'AKOS016007272', '2-propylthiazolo[4,5-c]quinolin4-amine', 'AS-33295', 'CL075; 3M-002', 'DB-104805', 'HY-117066', 'CS-0063631', 'Q27073740', 'CL 075', '2-propylthiazolo[4,5-c]quinoline-4-amine', '2-PROPylthiaZOLO[4,5-C]QUINOLIN-4-YLAMINE', '3M002', '2-propylthiazolo[4,5-c]quinolin-4-amine', 'CL075', '256922-53-9']	243.083018	2.08704	positive	mcebio	pluskal_mce_1D2_N20_id
ATXHVCQZZJYMCF-XUDSTZEESA-N	ATXHVCQZZJYMCF	C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C	C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C	allylestrenol	['allylestrenol', '432-60-0', 'Gestanin', 'Gestanon', 'Allyloestrenol', 'Gestanol', 'Orageston', 'Turinal', 'Organon', 'Gestanyn', 'Estrenol, allyl-', '17-allylestr-4-en-17-beta-ol', '17alpha-Allyl-4-estren-17beta-ol', '17alpha-Allylestr-4-en-17beta-ol', 'Perselin', '(8R,9S,10R,13S,14S,17R)-13-methyl-17-prop-2-enyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol', 'I47VB5DZ8O', '17.alpha.-Allylestr-4-en-17.beta.-ol', 'DTXSID9022574', 'CHEBI:31189', 'Estr-4-en-17-ol, 17-(2-propenyl)-, (17b)-', 'NSC-37723', '19-norpregn-4-ene-20-yn-17beta-ol', 'Allyloestrenolum', '17-alpha-Allylestr-4-en-17-beta-ol', '17alpha-Allylestrenol', 'Allilestrenolo [DCIT]', 'Gestanon-r', 'Alilestrenol [INN-Spanish]', 'Allylestrenolum [INN-Latin]', 'Perselin (TN)', '17.alpha.-Allylestrenol', '17alpha-Allyl-4-destrene-17beta-ol', '17alpha-Allyl-4-oestrene-17beta-ol', 'Allylestrenol (JAN/INN)', '17-Hydroxy-17-alpha-allyl-4-estrene', '17-alpha-Allyl-4-oestrene-17-beta-ol', '17alpha-Allyl-17beta-hydroxy-4-estrene', 'Alilestrenol', 'Allilestrenolo', 'Allylestrenolum', '17alpha-Allyl-3-deoxy-19-nortestosterone', 'Allyl estrenol', '17-alpha-Allyl-17-beta-hydroxy-4-estrene', 'CCRIS 9068', '17-alpha-Allyl-3-deoxy-19-nortestosterone', '17-alpha-Allylhydroxy-19-nor-4-androstene', '3-Deoxy-17-alpha-allyl-19-nortestosterone', 'NCGC00159497-02', '21-Methylene-19-nor-17-alpha-preg-4-en-17-ol', 'EINECS 207-082-9', 'Estr-4-en-17beta-ol, 17-allyl-', '17-alpha-Allyl-17-beta-hydroxy-delta(sup 4)-estren', '17alpha-Allyl-19-nor-delta-4-androstene-17beta-ol', 'NSC 37723', 'Estr-4-en-17-ol, 17-(2-propenyl)-, (17beta)-', 'BRN 3148038', '17.alpha.-Allyl-4-estren-17.beta.-ol', '17.alpha.-Allyl-4-destrene-17.beta.-ol', '17.alpha.-Allyl-4-oestrene-17.beta.-ol', 'ESTR-4-EN-17-beta-OL, 17-ALLYL-', '17.alpha.-Allyl-3-deoxy-19-nortestosterone', '17.alpha.-Allyl-17.beta.-hydroxy-4-estrene', 'ALLYLESTRENOL [MI]', 'UNII-I47VB5DZ8O', 'ALLYLESTRENOL [INN]', 'ALLYLESTRENOL [JAN]', '(17beta)-17-prop-2-en-1-ylestr-4-en-17-ol', 'ALLYLESTRENOL [MART.]', 'SCHEMBL329623', '19-Nor-17-alpha-preg-4-en-17-ol, 21-methylene-', 'ALLYLESTRENOL [WHO-DD]', 'Allylestrenol [INN:BAN:JAN]', 'DTXCID902574', 'CHEMBL3185133', '17.alpha.-Allyl-17-.beta.-hydroxy-.delta.(sup 4)-estren', 'BCP10809', 'NSC37723', 'Tox21_111718', 'LMST02030125', 'MFCD00198957', 's5219', 'AKOS015964938', 'DB01431', 'DS-8255', 'Estr-4-en-17-ol, (17.beta.)-', 'Estr-4-en-17.beta.-ol, 17-allyl-', 'CAS-432-60-0', 'HY-17375', '3-deketo-17alpha-allyl-19-nortestosterone', 'A2570', 'CS-0006769', 'NS00031328', 'WLN: L E5 B666 MUTJ E1 FQ F2U1', 'D01374', '4-06-00-04143 (Beilstein Handbook Reference)', 'Q531965', 'SR-01000883956', 'SR-01000883956-1', 'allylestrenol', 'Allylestrenol', '432-60-0']	300.245316	5.2564000000000055	missing	mcebio	pluskal_mce_1D2_N20_id
SOYKEARSMXGVTM-HNNXBMFYSA-N	SOYKEARSMXGVTM	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1	DEXCHLORPHENIRAMINE	"['DEXCHLORPHENIRAMINE', '25523-97-1', 'D-Chlorpheniramine', '(+)-Chlorpheniramine', 'Phendextro', 'Polaramin', 'Dapriton', 'Fortamine', 'Isomerine', 'Trenelone', 'Dexclorfeniramina', 'Dexchlorpheniraminum', 'Chlo-amine', 'Chlorpheniramine, d-', 'Chlorpheniramine d-form', 'Chlorphenamine, (s)-', 'Chlorpheniramine, (s)-', 'HSDB 3054', 'd-Chloropheniramine', 'EINECS 247-073-7', 'UNII-3Q9Q0B929N', 'CHEBI:4464', 'Dexclorfeniramina [INN-Spanish]', '(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine', 'Dexchlorpheniraminum [INN-Latin]', '3Q9Q0B929N', 'D-2-(p-Chloro-alpha-(2-dimethylaminoethyl)benzyl)pyridine', 'Pyridine, 2-(p-chloro-alpha-(2-(dimethylamino)ethyl)benzyl)-', 'DTXSID50180225', '2-Pyridinepropanamine, gamma-(4-chlorophenyl)-N,N-dimethyl-, (S)-', ""(+)-3-p-Chlorphenyl-3-pyrid-2'-ylpropyl)dimethylamin"", '(S)-gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine', 'dexclorfeniramine', '(+)-N,N-Dimethyl-(3-(4-chlorphenyl)-3-(2-pyridyl)propyl)amin', 'Dexchlorpheniramine (INN)', 'Dexclorfeniramina (INN-Spanish)', 'DEXCHLORPHENIRAMINE [INN]', 'Dexchlorpheniraminum (INN-Latin)', '[(3S)-3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine', '(S)-(+)-2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine', 'Dexchlorpheniramine [INN:BAN]', 'desclorfeniramina', '(S)-(+)-2-(p-chloro-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine', 'Dapriton (TN)', 'SCHEMBL3538', 'Lopac0_000264', 'BIDD:GT0027', 'GTPL1210', 'CHEMBL1201353', 'DEXCHLORPHENIRAMINE [HSDB]', 'DTXCID60102716', 'R06AB02', 'DEXCHLORPHENIRAMINE [VANDF]', 'DEXCHLORPHENIRAMINE [WHO-DD]', 'CHLORPHENIRAMINE D-FORM [MI]', 'PDSP1_000611', 'PDSP2_000608', 'AKOS025310177', 'CCG-204359', 'DB13679', 'SDCCGSBI-0050252.P003', 'NCGC00162110-01', 'NCGC00162110-02', 'NCGC00162110-03', 'NCGC00162110-07', 'D-2-', 'SBI-0050252.P002', 'HY-117501', 'NS00098761', 'C06946', 'D07803', 'AB00698452_07', 'AB00698452_08', 'EN300-18563907', 'Q937085', '(3S)-3-(4-chlorophenyl)-N, N-dimethyl-3-pyridin-2-ylpropan-1-amine', '(S)-3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine', '2-PYRIDINEPROPANAMINE, .GAMMA.-(4-CHLOROPHENYL)-N,N-DIMETHYL-, (.GAMMA.S)-', '2-PYRIDINEPROPANAMINE, gamma-(4-CHLOROPHENYL)-N,N-DIMETHYL-, (gammaS)-', '2438-32-6', 'Dexchlorpheniramine (maleate)', 'Dexchlorpheniramine maleate', 'Polaramine', '(+)-Chlorpheniramine maleate', 'd-Chlorpheniramine maleate', 'Dexchloropheniramine maleate', 'Mylaramine', 'Chlorpheniramine d-form maleate', 'S-(+)-Chlorpheniramine maleate salt', 'DeXchlorpheniramine Maleate, USP', 'CHEBI:4465', 'B10YD955QW', 'Chlorpheniramine maleate, (s)-', 'Dexchlorpheniramine maleate [USP]', '(Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine', 'NSC-759156', '(2Z)-but-2-enedioic acid; [(3S)-3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine', 'Dextrochlorpheniramine maleate', 'Dexchlorpheniramine maleate (USP)', '(S)-3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate', '(gamma-(4-Chlorophenyl)-pyridine-2-propyl)(dimethyl)ammonium hydrogen (Z)-maleate', 'SR-01000075763', 'UNII-B10YD955QW', 'polar amine', 'S-(+)-Chlorpheniramine maleate', 'Rescon JR', 'Rescon MX', 'Mylaramine (TN)', 'Polaramine (TN)', '(S)-Chlorpheniramine Maleate Salt', 'EINECS 219-450-6', 'MFCD00079046', 'Dexchlorpheniraminmaleat', 'MLS001401384', 'SCHEMBL119500', 'CHEMBL1200927', 'DTXSID001017216', 'HMS2052E15', 'HMS2233I15', 'HMS3260F10', 'd-Chlorpheniramine maleate (JP17)', 'HY-B1062', 'Tox21_500264', 'BDBM50247890', '(+)-2-(p-Chloro-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine maleate (1:1)', 'AKOS015962825', 'CCG-101121', 'CS-4618', 'DB09555', 'LP00264', 'NC00371', 'NSC 759156', 'D-CHLORPHENIRAMINE MALEATE [JAN]', 'NCGC00093722-01', 'NCGC00093722-02', 'NCGC00093722-03', 'NCGC00260949-01', '2-Pyridinepropanamine, .gamma.-(4-chlorophenyl)-N,N-dimethyl-, (S)-, (Z)-2-butenedioate (1:1)', 'AC-19009', 'AS-17464', 'SMR000471617', 'DEXCHLORPHENIRAMINE MALEATE [VANDF]', 'DEXCHLORPHENIRAMINE MALEATE [USP-RS]', 'DEXCHLORPHENIRAMINE MALEATE [WHO-DD]', 'CHLORPHENIRAMINE D-FORM MALEATE [MI]', 'EU-0100264', 'C 4915', 'C07783', 'D00668', 'DEXCHLORPHENIRAMINE MALEATE [EP IMPURITY]', 'DEXCHLORPHENIRAMINE MALEATE [ORANGE BOOK]', 'EN300-1273237', 'A924268', 'DEXCHLORPHENIRAMINE MALEATE [EP MONOGRAPH]', 'DEXCHLORPHENIRAMINE MALEATE [USP MONOGRAPH]', 'SR-01000075763-1', 'SR-01000075763-4', 'Q27106393', '(gammaS)-gamma-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine maleate', 'Dexchlorpheniramine maleate, European Pharmacopoeia (EP) Reference Standard', 'gammaS-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine, 2Z-butenedioate', '(+)-2-(P-CHLORO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)BENZYL)PYRIDINE MALEATE (1:1)', 'Dexchlorpheniramine maleate, United States Pharmacopeia (USP) Reference Standard', 'Pyridine, 2-(p-chloro-alpha-(2-(dimethylamino)ethyl)benzyl)-, maleate (1:1), (+)-', '2-Pyridinepropanamine, gamma-(4-chlorophenyl)-N,N-dimethyl-, (S)-, (Z)-2-butenedioate (1:1)', 'DEXCHLORPHENIRAMINE', 'Dexchlorpheniramine (maleate)', '2438-32-6']"	274.123676	3.7091800000000026	positive	mcebio	pluskal_mce_1D2_N20_id
QVIIZVVDZZHGCB-UHFFFAOYSA-N	QVIIZVVDZZHGCB	COc1c(OC)cc2CN(S(=O)(=O)c3cc(N4CCN(C(=O)c5c(C(F)(F)F)cc(F)cc5)CC4)c(OC)cc3)CCc2c1	COc1c(OC)cc2CN(S(=O)(=O)c3cc(N4CCN(C(=O)c5c(C(F)(F)F)cc(F)cc5)CC4)c(OC)cc3)CCc2c1	BT18	['BT18', '924811-53-0', '[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone', 'BT 18', 'EX-A3466', 'AKOS040740734', 'AC-36431', 'BB170419', 'MS-30895', 'HY-111969', 'CS-0094727', 'G14068', '2-(3-{4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl}-4-methoxybenzenesulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline', 'BT18', 'BT18', '924811-53-0']	637.18697	2.485010000000001	positive	mcebio	pluskal_mce_1D2_N20_id
LUJVPGJMVNXPHO-KRWDZBQOSA-N	LUJVPGJMVNXPHO	COc1ccc(C(C)Nc2nnc(-c3nc(OC)c(-n4cnc(C)c4)cc3)cc2C)cc1	COc1ccc([C@H](C)Nc2nnc(-c3nc(OC)c(-n4cnc(C)c4)cc3)cc2C)cc1	A beta 42-IN-2	['A beta 42-IN-2', 'A|A42-IN-2', '6-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylpyridazin-3-amine', 'A-beta-42-IN-2', 'SCHEMBL20021770', 'MS-27654', 'HY-136866', 'CS-0134166', 'G17488', '1914989-80-2', 'Aβ42-IN-2', 'A beta 42-IN-2', 'Aβ42-IN-2', '1914989-80-2']	430.211724	2.4918500000000003	positive	mcebio	pluskal_mce_1D2_N20_id
LHFKHAVGGJJQFF-UMYNZBAMSA-N	LHFKHAVGGJJQFF	CC=CC=CC=CCCC=CC(=O)NCC(C)(C)O	C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O	Hydroxy-Beta-Sanshool	['Hydroxy-Beta-Sanshool', '97465-69-5', 'Hydroxy-|A-sanshool', 'CHEMBL2335715', '(2E,6E,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide', '2,6,8,10-Dodecatetraenamide, N-(2-hydroxy-2-methylpropyl)-,(2E,6Z,8E,10Z)-', 'Hydroxy--anshool', 'SCHEMBL1030239', 'SCHEMBL4880981', '2E6Z8E10E-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide', 'HY-N6824', 'BDBM50494416', 'AKOS032946038', 'AC-34645', 'MS-23716', 'CS-0100238', 'E80695', 'Hydroxy-β-sanshool', 'Hydroxy-Beta-Sanshool', 'Hydroxy-β-sanshool', '97465-69-5']	263.188529	2.898400000000001	missing	mcebio	pluskal_mce_1D2_N20_id
XKRAKQXQVIGYQC-PHOSSJRVSA-N	XKRAKQXQVIGYQC	NCCCCC(NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C=Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O	NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	TCY-NH2	['TCY-NH2', '327177-34-4', '(trans-Cinnamoyl)-YPGKF-NH2', '(2S)-N-[2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxamide', 'YPGKF', 'SCHEMBL5058350', 'HY-P1263', 'AKOS024456632', 'CS-0029155', 'tcY-NH2 (TFA)', 'HY-P1263A', 'DTXSID80746616', 'MS-31577', 'CS-0131874', 'tcY-NH2 TFA(327177-34-4 free base)', '1262750-73-1', 'Trifluoroacetic acid--N-[(2E)-3-phenylprop-2-enoyl]-L-tyrosyl-L-prolylglycyl-L-lysyl-L-phenylalaninamide (1/1)', '(trans-Cinnamoyl)-YPGKF-NH2 (TFA)', 'TCY-NH2', 'tcY-NH2 (TFA)', None]	739.369347	0.4401600000000106	both	mcebio	pluskal_mce_1D2_N20_id
ZSCDBOWYZJWBIY-UHFFFAOYSA-N	ZSCDBOWYZJWBIY	CC(CN(C)C)CN1c2ccccc2CCc2ccccc21	CC(CN(C)C)CN1c2ccccc2CCc2ccccc21	trimipramine	"['trimipramine', 'Trimeprimine', '739-71-9', 'Surmontil', 'Trimeproprimine', 'Sapilent', 'beta-Methylimipramine', 'Trimeprimina', 'Trimipraminum', 'Trimeprimina [Italian]', '(+)-Trimipramine', '(-)-Trimipramine', 'Trimipramina', '7162 RP', 'Trimipraminum [INN-Latin]', 'Trimipramina [INN-Spanish]', 'IL 6001', 'FI 6120', 'IL-6001', 'RP-7162', 'EINECS 212-008-3', 'UNII-6S082C9NDT', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine', '5-(3-(Dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine', '6S082C9NDT', 'CHEBI:9738', ""2'-Metil-3'-dimetilamino-propil-5-iminodibenzile"", '1-(3-Dimethylamino-2-methylpropyl)-4,5-dihydro-2,3:6,7-dibenzazepine', '10,11-Dihydro-5-(3-dimethylamino-2-methylpropyl)-5H-dibenz(b,f)azepine', '3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine', 'Surmontyl', '3564-75-8', 'CHEMBL644', '7162-RP', '10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine', 'BRN 1321466', 'QJ9MUH57H8', '5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-', '5-(gamma-Dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo(b,f)azepine', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-', '3564-66-7', 'Trimeproprimin', 'DTXSID8023715', '10,11 Dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine', '5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine', '5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-, (-)-', '9K5931C1H5', 'Rhotrimine', '5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N,.beta.-trimethyl-', 'Trimipraminum (INN-Latin)', 'Trimipramina (INN-Spanish)', 'TRIMIPRAMINE (MART.)', 'TRIMIPRAMINE [MART.]', '5-20-08-00099 (Beilstein Handbook Reference)', 'Trimipramine [USAN:INN:BAN]', '5H-Dibenz[b,f]azepine, 5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-', 'Trimipramine (USAN/INN)', 'UNII-QJ9MUH57H8', '10633 RP', '10645 RP', ""2'-Metil-3'-dimetilamino-propil-5-iminodibenzile [Italian]"", 'UNII-9K5931C1H5', '10,11-DIHYDRO-N,N,BETA-TRIMETHYL-5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE', '3-(10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N,2-trimethylpropan-1-amine', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethyl-1-propanamine', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-', 'Spectrum_001422', '.beta.-Methylimipramine', 'Prestwick0_000806', 'Prestwick1_000806', 'Prestwick2_000806', 'Prestwick3_000806', 'Spectrum2_001530', 'Spectrum3_001151', 'Spectrum4_000759', 'Spectrum5_001052', 'TRIMIPRAMINE [MI]', 'TRIMIPRAMINE [INN]', 'TRIMIPRAMINE [USAN]', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-, (+)-', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-, (-)-', '5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-, (+)-', 'TRIMIPRAMINE [VANDF]', 'Lopac0_001156', 'Oprea1_375679', 'SCHEMBL35144', 'BSPBio_000671', 'BSPBio_002701', 'KBioGR_001118', 'KBioSS_001902', 'DivK1c_000093', 'TRIMIPRAMINE [WHO-DD]', 'TRIMIPRAMINE, (+)-', 'TRIMIPRAMINE, (-)-', 'SPBio_001320', 'SPBio_002592', 'BPBio1_000739', 'DTXCID003715', 'GTPL7317', 'HY-B1213A', 'KBio1_000093', 'KBio2_001902', 'KBio2_004470', 'KBio2_007038', 'KBio3_002201', 'N06AA06', 'NINDS_000093', 'ZSCDBOWYZJWBIY-UHFFFAOYSA-N', 'BCP06247', 'Trimipramine 1.0 mg/ml in Methanol', 'BDBM50240410', 'AKOS015962182', 'CCG-205230', 'DB00726', 'FI-6120', 'SDCCGSBI-0051123.P004', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (+)-', 'IDI1_000093', 'NCGC00016013-02', 'NCGC00016013-03', 'NCGC00016013-11', 'NCGC00162356-01', 'AC-15969', 'RP-10663', 'SBI-0051123.P003', 'AB00053646', 'CS-0013853', 'FT-0764503', 'NS00000421', 'D00394', 'AB00053646_10', 'AB00053646_11', 'A847268', 'EN300-24410256', 'L000969', 'Q423498', 'J-525116', 'BRD-A19195498-050-05-9', 'BRD-A19195498-050-09-1', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethyl-1-propanamine #', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl-propan-1-amine', '5-(.gamma.-Dimethylamino-.beta.-methylpropyl)-10,11-dihydro-5H-dibenzo(b,f)azepine', '5H-DIBENZ(B,F)AZEPINE, 5-(3-(DIMETHYLAMINO)-2-METHYLPROPYL)-10,11-DIHYDRO-, D-', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-, (+)-', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-, (-)-', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (-)-', '(3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-methylpropyl)dimethylamine', '(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-methylpropyl)dimethylamine', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N,beta.-trimethyl-, (2Z)-2-butenedioate (1:1)', 'InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H', 'STL483796', '10645RP', '(+)-5-[3-(Dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine', '521-78-8', 'Trimipramine (maleate)', 'Trimipramine maleate', 'Trimipramine maleate salt', 'Surmontil maleate', 'Trimipramine hydrogen maleate', 'Trimipramine Maleate, BP', 'Stangyl', '(+)-Trimipramine maleate', '(-)-Trimipramine maleate', 'NSC-758386', 'Trimipramine maleate, (+)-', 'Trimipramine maleate, (-)-', '138283-61-1', 'DTXSID2045315', '5-(3-(Dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine maleate (1:1)', '269K6498LD', 'D28E1043W5', 'Trimeprimine maleate', 'I412286V22', 'Trimeprimine monomaleate', 'Trimipramini maleas', '(Z)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine', '138283-60-0', 'DTXCID0025315', 'Trimipramium maleinicum', 'Trimipramine acid maleate', 'CHEBI:35030', '10,11-dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine (Z)-2-butenedioate (1:1)', 'SR-01000076152', 'EINECS 208-318-3', 'UNII-269K6498LD', 'Trimipraminemaleate', 'Surmontil (TN)', 'Prestwick_1022', 'Trimipramine maleate [USAN:USP:JAN]', 'Trimipraminhydrogenmaleat', '3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine maleate', 'NCGC00016483-01', 'CAS-521-78-8', 'SCHEMBL41289', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (Z)-2-butenedioate (1:1)', 'MLS001056765', 'SPECTRUM1503117', 'CHEMBL1200948', 'UNII-D28E1043W5', 'HMS500E15', 'Trimipramine maleate (JAN/USP)', 'TRIMIPRAMINE MALEATE [MI]', 'HMS1570B13', 'HMS1922G07', 'HMS2092L08', 'HMS2097B13', 'HMS2233H17', 'HMS3263H13', 'HMS3714B13', 'Pharmakon1600-01503117', 'TRIMIPRAMINE MALEATE [JAN]', 'UNII-I412286V22', 'TRIMIPRAMINE MALEATE [USAN]', 'HY-B1213', 'Trimipramine for peak identification', 'Tox21_110449', 'Tox21_501156', 'TRIMIPRAMINE MALEATE [VANDF]', 'CCG-39308', 'NSC758386', 'TRIMIPRAMINE MALEATE [MART.]', 'TRIMIPRAMINE MALEATE [USP-RS]', 'TRIMIPRAMINE MALEATE [WHO-DD]', 'AKOS026750012', 'Tox21_110449_1', 'CS-4840', 'LP01156', 'NSC 758386', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-, maleate (1:1)', 'NCGC00016013-06', 'NCGC00094418-01', 'NCGC00094418-02', 'NCGC00094418-03', 'NCGC00094418-04', 'NCGC00094418-05', 'NCGC00261841-01', '1217260-65-5', 'BS-17213', 'SMR000326720', 'TRIMIPRAMINE MALEATE [ORANGE BOOK]', 'TRIMIPRAMINE MALEATE [EP MONOGRAPH]', 'TRIMIPRAMINE MALEATE [USP MONOGRAPH]', 'EU-0101156', 'SW197096-3', 'D02408', 'T 3146', 'SR-01000076152-1', 'SR-01000076152-4', 'SR-01000076152-6', 'Q27116374', 'Trimipramine Maleate 1.0 mg/ml in Methanol (as free base)', '10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine(2Z)-2-butenedioate', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-, (+)-, (2Z)-2-BUTENEDIOATE (1:1)', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-, (+)-, (Z)-2-BUTENEDIOATE (1:1)', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-, (-)-, (2Z)-2-BUTENEDIOATE (1:1)', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-, (-)-, (Z)-2-BUTENEDIOATE (1:1)', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-, (Z)-2-BUTENEDIOATE (1:1)', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (+)-, (2Z)-2-butenedioate (1:1)', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (+)-, (Z)-2-butenedioate (1:1)', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (-)-, (2Z)-2-butenedioate (1:1)', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (-)-, (Z)-2-butenedioate (1:1)', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (2Z)-2-butenedioate (1:1)', 'trimipramine', 'Trimipramine (maleate)', '521-78-8']"	294.209599	3.250360000000001	positive	mcebio	pluskal_mce_1D2_N21_id
JWDYCNIAQWPBHD-UHFFFAOYSA-N	JWDYCNIAQWPBHD	Cc1ccccc1OCC(O)CO	Cc1ccccc1OCC(O)CO	mephenesin	"['mephenesin', '59-47-2', 'Mephenesine', 'Decontractyl', 'Cresoxydiol', 'Lissephen', 'Memphenesin', 'Mephedan', 'Tolserol', 'Anatensin', 'Cresodiol', 'Decontractil', 'Dioloxol', 'Lissenphan', 'Mefenesina', 'Mephelor', 'Mephesin', 'Myodetensin', 'Myodetensine', 'Atensin', 'Curaril', '3-(2-Methylphenoxy)propane-1,2-diol', 'Sinan', 'Kresoxypropandiol', 'Cresoxypropanediol', 'Cresossidiolo', 'Curarythan', 'Seconesinz', 'Spartoloxin', 'Spartoloxyn', 'Curythan', 'Daserol', 'Diloxol', 'Dioloxal', 'Findolar', 'Findolor', 'Glukresin', 'Glykresin', 'Glyotol', 'Halabar', 'Kinavosyl', 'Mephate', 'Mepherol', 'Mephosal', 'Mephson', 'Mervaldin', 'Mianesina', 'Miolisina', 'Moctynol', 'Myanesin', 'Myastenin', 'Myocuran', 'Myolysin', 'Myosera', 'Myoserol', 'Myoxane', 'Nembusen', 'Nephelor', 'Noctynol', 'Oranixon', 'Prolaxin', 'Proloxin', 'Relaxant', 'Relaxar', 'Relaxil', 'Relaxyl', 'Renarcol', 'Sansdolor', 'Saserol', 'Spasmolyn', 'Stilalgin', 'Thioxidil', 'Thoxidil', 'Tokerol', 'Tolansin', 'Tolbart', 'Tolhart', 'Tolofren', 'Tolosate', 'Toloxyn', 'Tolulexin', 'Tolulox', 'Tolydrin', 'Tolynol', 'Tolyspaz', 'Torulox', 'Anxine', 'Avesyl', 'Avosyl', 'Avoxil', 'Avoxyl', 'Daserd', 'Glytol', 'Mephin', 'Myanil', 'Myanol', 'Myasin', 'Myolax', 'Myopan', 'Myopen', 'Myopna', 'Myoten', 'Myoxyl', 'Ortol', 'Prolax', 'Temian', 'Tolax', 'Tolcil', 'Tolsil', 'Tolsin', 'Xeral', 'Rhex regulans', 'Walko-Nesin', '1,2-Propanediol, 3-(2-methylphenoxy)-', 'Cresossipropandiolo', ""Rhex 'hobeino'"", 'o-Cresyl glycerol ether', '3-(2-Methylphenoxy)-1,2-propanediol', '3-(o-Tolyloxy)propane-1,2-diol', 'Glyceryl o-tolyl ether', 'Ageflex CGE', 'o-Cresol glyceryl ether', '1-o-Tolylglycerol ether', 'Mephenesinum', 'Mephensin', 'o-Kresol-glycerinaether', 'BYK-M 1', '3-o-Toloxy-1,2-propanediol', '3-(o-Methylphenoxy)-1,2-propanediol', 'BDH 312', '1-Ortho-tolylglycerol ether', '3-(o-Tolyloxy)-1,2-propanediol', '3-(2-Tolyloxy)-1,2-propanediol', 'Walconesin', 'Mycocuran', 'Tolseron', 'MC 2303', 'RP 3602', 'SQ 1156', '1,2-Dihydroxy-3-(2-methylphenoxy)propane', 'A 1141', 'NSC-25234', 'Mefensina', 'Rex regulans', '1,2-PROPANEDIOL, 3-(o-TOLYLOXY)-', 'Walco-Nesin', 'DTXSID4023254', 'o-Cresyl .alpha.-glyceryl ether', '.alpha.-(o-Tolyl)glyceryl ether', '7B8PIR2954', 'Mephenesin (INN)', 'NSC25234', 'component of Tolagesic', 'NCGC00094908-01', 'MEPHENESIN [INN]', '1, 3-(o-tolyloxy)-', 'WLN: Q1YQ1OR B1', '1, 3-(2-methylphenoxy)-', 'DTXCID803254', '.alpha.,.beta.-Dihydroxy-.gamma.-(2-methylphenoxy)propane', 'Mefenesina [INN-Spanish]', 'Mephenesine [INN-French]', 'Mephenesinum [INN-Latin]', 'o-Cresyl alpha-glyceryl ether', 'alpha-(o-Tolyl)glyceryl ether', 'o-Kresol-glycerinaether [German]', 'SR-05000001772', 'EINECS 200-427-4', 'NSC 25234', 'BRN 2047373', 'Mephenesin [INN:BAN:NF]', 'Rhex', 'UNII-7B8PIR2954', 'CAS-59-47-2', 'Tolserol (TN)', 'Prestwick_577', 'alpha,beta-Dihydroxy-gamma-(2-methylphenoxy)propane', 'Mephenesin, 98%', '(S)-3-(2-Methylphenoxy)propane-1,2-diol', '1-(o-tolyl)glycerol', '1-(2-tolyl)glycerol', 'Spectrum_001402', 'MEPHENESIN [MI]', 'Prestwick0_000178', 'Prestwick1_000178', 'Prestwick2_000178', 'Prestwick3_000178', 'Spectrum2_001418', 'Spectrum3_000908', 'Spectrum4_001007', 'Spectrum5_001199', '(.+/-.)-Mephenesin', 'MEPHENESIN [MART.]', '1-(2-methylphenyl)glycerol', 'MEPHENESIN [WHO-DD]', 'SCHEMBL25448', 'BSPBio_000075', 'KBioGR_001473', 'KBioSS_001882', 'DivK1c_000076', 'SPECTRUM1501140', 'SPBio_001496', 'SPBio_001996', 'BPBio1_000083', 'CHEMBL229128', 'CHEBI:94398', 'HMS500D18', 'KBio1_000076', 'KBio2_001882', 'KBio2_004450', 'KBio2_007018', 'KBio3_001856', 'NSC8134', 'NINDS_000076', 'HMS1568D17', 'HMS1921J09', 'HMS2092F17', 'HMS2095D17', 'HMS3712D17', 'HMS3886K09', 'Pharmakon1600-01501140', 'HY-B1283', 'NSC-8134', 'NSC36140', 'NSC50788', 'GLYCEROL-1-(O-TOLYL) ETHER', 'Tox21_111356', 'CCG-38970', 'MFCD00004718', 'NSC-36140', 'NSC-50788', 'NSC757857', 's5032', 'STL430456', 'AKOS015912866', 'Tox21_111356_1', 'CS-5340', 'DB13583', 'NSC-757857', 'IDI1_000076', '1,2-Propanediol, 3-(2-methylphenoxy)', 'NCGC00094908-02', 'NCGC00094908-03', 'NCGC00094908-06', '3-[(2-methylphenyl)oxy]propane-1,2-diol', 'SBI-0051654.P002', 'AB00052216', 'M3076', 'NS00001081', '3-(2-Methylphenoxy)-1 pound not2-propanediol', 'D02595', 'D97581', 'AB00052216_04', 'EN300-7408655', 'A923330', 'Q3333250', 'SR-05000001772-1', 'SR-05000001772-2', 'SR-05000001772-3', 'BRD-A55469827-001-01-7', 'FT-0628209', '3-(2-Methylphenoxy)-1,2-propanediol, 98%', 'mephenesin', 'Mephenesin', '59-47-2']"	182.094294	0.2099000000000001	missing	mcebio	pluskal_mce_1D2_N21_id
PMUVNAUPWLXPSA-LSCFUAHRSA-N	PMUVNAUPWLXPSA	Nc1ccc(CNc2c3ncn(C4OC(CO)C(O)C4O)c3ncn2)cc1	Nc1ccc(CNc2c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3ncn2)cc1	N-[(4-Aminophenyl)methyl]adenosine	['N-[(4-Aminophenyl)methyl]adenosine', '95523-13-0', '4-Abza', 'CHEMBL259188', '(2R,3R,4S,5R)-2-[6-[(4-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'PMUVNAUPWLXPSA-LSCFUAHRSA-N', 'T96', 'n6-(4-aminobenzyl)adenosine', 'N6-(p-aminobenzyl)-adenosine', 'SCHEMBL639974', 'N(6)-(4-Aminobenzyl)adenosine', 'DTXSID30914949', 'VDA52313', 'BDBM50411989', 'AKOS030527037', 'CS-5606', 'Adenosine, N-((4-aminophenyl)methyl)-', 'MS-26008', 'HY-100130', 'F85389', 'A920388', 'N-[(4-Aminophenyl)methyl]-9-pentofuranosyl-9H-purin-6-amine', '(2R,3R,4S,5R)-2-(6-{[(4-aminophenyl)methyl]amino}purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'N6-(p-Aminobenzyl)adenosine', 'N-(4-Aminobenzyl)adenosine', 'N-[(4-Aminophenyl)methyl]adenosine', 'N-[(4-Aminophenyl)methyl]adenosine', '95523-13-0']	372.154603	-1.6122499999999986	both	mcebio	pluskal_mce_1D2_N21_id
JOGKUKXHTYWRGZ-UHFFFAOYSA-N	JOGKUKXHTYWRGZ	Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21	Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21	dactolisib	['dactolisib', '915019-65-7', 'NVP-BEZ235', 'BEZ235', 'NVP-BEZ 235', '2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile', 'BEZ-235', 'NVPBEZ235', 'BEZ 235', 'NVP-BEZ-235', 'NVP BEZ235', 'BEZ235 (NVP-BEZ235, Dactolisib)', 'RTB101', 'RTB-101', 'RUJ6Z9Y0DT', 'NSC-751249', 'CHEBI:71952', '915019-65-7 (free base)', '2-Methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)-phenyl]-propionitrile', 'S1009', '2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile', 'BEZ235 (NVP-BEZ235)', 'NVP-BEZ235-NX', '2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile.', '2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile', 'Dactolisib [USAN]', 'Dactolisib [USAN:INN]', 'UNII-RUJ6Z9Y0DT', 'BEZ235(NVP-BEZ235)', '2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile', 'Kinome_2911', 'CT-BEZ', 'Dactolisib (BEZ235)', 'Dactolisib; BEZ-235', 'DACTOLISIB [INN]', 'Dactolisib (USAN/INN)', 'Nvp-bez235, free base', 'mTOR Inhibitor, BEZ235', 'DACTOLISIB [WHO-DD]', 'NVP-BEZ235?', 'SCHEMBL143623', 'GTPL7950', 'CHEMBL1879463', 'BDBM92862', 'AMY2877', 'DTXSID10238599', 'EX-A404', 'BCPP000344', 'HMS3244G21', 'HMS3244G22', 'HMS3244H21', 'HMS3672E19', 'BCP00216', 'MFCD10565944', 'NSC751249', 'NSC755807', 'NSC800085', 'AKOS005217097', 'BCP9000397', 'CCG-207981', 'CS-0080', 'DB11651', 'ES-0038', 'NSC 751249', 'NSC-755807', 'NSC-800085', 'PB26555', '2-methyl-2-[3-methyl-2-oxo-8-(3-quinolinyl)-1-imidazo[4,5-c]quinolinyl]propanenitrile', 'Dactolisib (BEZ235, NVP-BEZ235)', 'NCGC00187481-01', 'NCGC00187481-02', 'NCGC00187481-04', 'NCGC00187481-05', 'NCGC00187481-06', 'NCGC00187481-15', '2-(4-(2,3-dihydro-3-methyl-2-oxo-8-(quinolin-3-yl)imidazo[4,5-c]quinolin-1-yl)phenyl)-2-methylpropanenitrile', '2-methyl-2-(4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-1h-imidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile', 'AC-25486', 'HY-50673', 'NS00071714', 'EN300-60135', 'D10552', 'J-509915', 'Q4835503', 'BRD-K12184916-001-01-4', 'Z329731510', '1028385-31-0', '2-Methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)phenyl)propionitrile', '2-Methyl-2-(4-{3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl}phenyl)propanenitrile', '2-methyl-2-[4-[3-methyl-2-oxo-8-(3-quinolyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile', '2-METHYL-2-{4-[3-METHYL-2-OXO-8-(QUINOLIN-3-YL)-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-1-YL]PHENYL}PROPANENITRILE', '4-[2,3-Dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4, 5-c]quinolin-1-yl]-.alpha.,.alpha.-dimethylbenzeneacetonitrile', 'Benzeneacetonitrile, 4-(2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo(4,5-c)quinolin-1-yl)-alpha,alpha-dimethyl-', '2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile', 'ACT04718', 'BEZ235 - NVP-BEZ235', 'FT-0658563', 'EC-000.2325', '1028385-32-1', 'Dactolisib (Tosylate)', 'Dactolisib Tosylate', 'BEZ235 Tosylate', 'BEZ235 (Tosylate)', 'NVP-BEZ235-ANA', 'Dactolisib tosilate', 'Dactolisib tosylate [USAN]', 'NVP-BEZ235 Tosylate', 'U54GT9151S', '4-methylbenzenesulfonic acid;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile', 'BEZ235 (Tosylate);NVP-BEZ 235 (Tosylate)', 'Dactolisib tosylate (USAN)', 'UNII-U54GT9151S', 'Dactolisib TsOH salt', 'BEZ-235 Tosylate', 'NVP-BEZ 235 Tosylate', 'SCHEMBL995465', 'CHEMBL3039506', 'DTXSID90145535', 'BCP16240', 'DACTOLISIB TOSILATE [WHO-DD]', 'NSC753146', 'CS-0711', 'NSC-753146', 'SB20063', 'AC-28435', 'HY-15174', 'MS-30924', 'D10616', 'F84828', 'A907066', 'EN300-19996963', 'Q27290708', '2-Methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile 4-methylbenzenesulfonate', '2-Methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile 4-methylbenzenesulfonate', '2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)-phenyl]-propionitrile monotosylate', '2-Methyl-2-[4-(3-methyl-oxo-8-quinolin-3-yl-2,3-dihydro-imidato[4,5-c]quinolin-1-yl)-phenyl]-propionitrile, w/ p-toluenesulfonate', '2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-1H,2H,3H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile; 4-methylbenzene-1-sulfonic acid', 'BENZENEACETONITRILE, 4-(2,3-DIHYDRO-3-METHYL-2-OXO-8-(3-QUINOLINYL)-1H-IMIDAZO(4,5-C)QUINOLIN-1-YL)-.ALPHA.,.ALPHA.-DIMETHYL-, 4-METHYLBENZENESULFONATE (1:1)', 'Benzeneacetonitrile, 4-(2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo(4,5-c)quinolin-1-yl)-alpha,alpha-dimethyl-, 4-methylbenzenesulfonate (1:1)', 'BEZ235 (Tosylate); NVP-BEZ 235 (Tosylate)', 'dactolisib', 'Dactolisib (Tosylate)', '1028385-32-1']	469.19026	4.883670000000004	positive	mcebio	pluskal_mce_1D2_N21_id
LVTJOONKWUXEFR-UEZXSUPNSA-N	LVTJOONKWUXEFR	CC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Protodioscin	['Protodioscin', '55056-80-9', 'Furostanol I', 'UNII-D0LC3PH24P', 'D0LC3PH24P', 'PROTODIOSCINE', 'CHEBI:8588', 'Furostane base-2H + O-Hex, O-Hex-dHex-dHex', '90288-44-1', 'MFCD03427682', '(3beta,22R,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranoside', 'Saponin C', '(3beta,22R,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-(alpha-L-rhamnopyranosyl-(1->4))-beta-D-glucopyranoside', 'PROTODIOSCIN [INCI]', 'PROTODIOSCIN [WHO-DD]', 'SCHEMBL786390', 'CHEMBL4782480', 'EX-A3793', 'Furost-5-ene-3,22,26-triol 3-chacotrioside-26-glucopyranoside', 'HY-N0799', 's3830', 'AKOS025311548', 'CCG-270619', 'CS-6050', 'AS-75278', 'NS00123326', 'C08907', 'A870289', 'Q-100623', 'Q7251968', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4))-', '26-O-.BETA.-D-GLUCOPYRANOSYL-(25R)-FUROST-5-ENE-3.BETA.,22.ALPHA.,26-TRIOL 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-(1-2)-(.ALPHA.-L-RHAMNOPYRANOSYL-(1-4))-.BETA.-D-GLUCOPYRANOSIDE', '26-O-beta-D-GLUCOPYRANOSYL-(25R)-FUROST-5-ENE-3beta,22alpha,26-TRIOL 3-O-alpha-L-RHAMNOPYRANOSYL-(1-2)-(alpha-L-RHAMNOPYRANOSYL-(1-4))-beta-D-GLUCOPYRANOSIDE', '26-o-beta-d-glycopyranosyl-22-hydroxyfurost-5-ene-3beta,26-diol-3-o-beta-diglucorhamnoside; PROTODIOSON; SHENGMATING; PROTODIOSCIN SNAP-N-SHOOT 0.1mg/mL(P); PROTODIOSCIN(P)', '3.BETA.,22.ALPHA.,26-TRIHYDROXYFUROST-5-ENE 3-O-.BETA.-CHACOTRIOSIDE 26-O-.BETA.-D-GLUCOPYRANOSIDE', 'beta-D-Glucopyranoside, (3beta,22alpha)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-, (R-(Z))-', 'beta-D-GLUCOPYRANOSIDE, (3beta,22alpha,25R)-26-(beta-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROST-5-EN-3-YL O-6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->4))-', 'beta-D-Glucopyranoside, (3beta,22beta,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->4))-', 'Tribulus Terrestris Protodioscin', '26-O-beta-D-Glycopyranosyl-22-hydroxyfurost-5-ene-3beta,26-diol-3-O-beta-diglucorhamnoside', 'Protodioscin', 'Protodioscin', '55056-80-9']	1048.545424	-1.97969999999998	both	mcebio	pluskal_mce_1D2_N21_id
QWAXKHKRTORLEM-UGJKXSETSA-N	QWAXKHKRTORLEM	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1	SAQUINAVIR	['SAQUINAVIR', '127779-20-8', 'Fortovase', 'Invirase', 'Ro 31-8959', 'Saquinavirum', 'Ro 318959', 'CHEBI:63621', 'Ro-31-8959', 'UNII-L3JE09KZ2F', 'L3JE09KZ2F', 'Ro 31-8959/000', 'Sch 52852', 'HSDB 7161', 'SCH-52852', 'CHEMBL114', '(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide', 'DTXSID6044012', 'Saquinavir [USAN:USP:INN:BAN]', '(S)-N1-((2S,3R)-4-((3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl)-3-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carboxamido)succinamide', 'Ro-31-8959/000', 'SAQUINAVIR (MART.)', 'SAQUINAVIR [MART.]', 'ROC', 'SAQUINAVIR (USP IMPURITY)', 'SAQUINAVIR [USP IMPURITY]', 'Saquinivir', 'Saquinavir (USAN:USP:INN:BAN)', 'Fortovase(TM)', 'Fortovase (TN)', '(2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide', '(2s)-N-[(2s,3r)-4-[(2s,3s,4as,8as)-3-(Tert-Butylcarbamoyl)-3,4,4a,5,6,7,8,8a-Octahydro-1h-Isoquinolin-2-Yl]-3-Hydroxy-1-Phenyl-Butan-2-Yl]-2-(Quinolin-2-Ylcarbonylamino)butanediamide', '(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide', '(S)-N-((IS)-I-((1R)-2-((3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl)-1-hydroxyethyl)phenethyl)-2-quinaldamidosuccinamide', 'Butanediamide, N1-((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (2S)-', 'Butanediamide, N1-(3-(3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (3S-(2(1R*(R*),2S*),3alpha,4aalpha,8aalpha))-', 'Butanediamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2S)-', 'N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide', 'SMR000469157', 'Saquinavir [USAN]', 'Invirase(TM)(monomesylate)', 'Ro 31 8959', 'Saquinavir (JAN/USP/INN)', 'SQV', '1hxb', '2fgu', '2fgv', 'saquinaviri mesilas', '(2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide', '(S)-N-[(IS)-I-[(1R)-2-[(3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl]phenethyl]-2-quinaldamidosuccinamide', 'N(1)-((2S,3R)-4-((3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl)-3-hydroxy-1-phenylbutan-2-yl)-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide', 'Saquinavir- Bio-X', 'PLCG-SQV', 'NSC722663', 'NP-SQV', 'SAQUINAVIR [MI]', 'SAQUINAVIR [INN]', 'SAQUINAVIR [JAN]', 'Prestwick0_001114', 'Prestwick1_001114', 'Prestwick2_001114', 'Prestwick3_001114', 'SAQUINAVIR [HSDB]', 'SAQUINAVIR [VANDF]', 'SCHEMBL6881', 'SAQUINAVIR [WHO-DD]', 'SAQUINAVIR [WHO-IP]', 'BIDD:PXR0010', 'BDBM519', 'BSPBio_001248', 'MLS001195635', 'MLS001304735', 'BIDD:GT0323', 'SAQUINAVIR [EMA EPAR]', 'SPBio_003114', 'BPBio1_001373', 'GTPL4813', 'DTXCID4024012', 'SAQUINAVIR [ORANGE BOOK]', 'J05AE01', 'QWAXKHKRTORLEM-UGJKXSETSA-N', 'HMS2232L04', 'SAQUINAVIRUM [WHO-IP LATIN]', '(S)-N-', 'BDBM50213021', 'MFCD00866925', 'AKOS000280831', 'CS-1180', 'DB01232', 'MRF-0000273', 'NCGC00091469-02', 'NCGC00091469-15', 'AC-26377', 'BS164390', 'Fortovase; SAQUINAVIR; RO 31-8959', 'HY-17007', 'Ro-318959000', 'AB00514056', 'NS00007140', 'D00429', 'EN300-19767269', 'Q422654', 'BRD-K09963420-066-03-4', '-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide', '(2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1', '(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide', '(3S-(2(1R*(R*),2S*),3I,4athetav,8athetav))-N(sup 1)-(3-(3-(((1,1-Dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)butanediamide', '(S)-N-((.ALPHA.S)-.ALPHA.-((1R)-2-((3S,4AS,8AS)-3-(TERT-BUTYLCARBAMOYL)OCTAHYDRO-2(1H)-ISOQUINOLYL)-1-HYDROXYETHYL)PHENETHYL)-2-QUINALDAMIDOSUCCINAMIDE', '(S)-N-((alphaS)-alpha-((1R)-2-((3S,4AS,8AS)-3-(TERT-BUTYLCARBAMOYL)OCTAHYDRO-2(1H)-ISOQUINOLYL)-1-HYDROXYETHYL)PHENETHYL)-2-QUINALDAMIDOSUCCINAMIDE', 'BUTANEDIAMIDE, N(SUP 1)-(3-(3-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)OCTAHYDRO-2(1H)-ISOQUINOLINYL)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-2-((2-QUINOLINYLCARBONYL)AMINO)-, (3S-(2(1R*(R*),2S*),3.ALPHA.,4A.BETA.,8A.BETA.))-', 'BUTANEDIAMIDE, N(SUP 1)-(3-(3-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)OCTAHYDRO-2(1H)-ISOQUINOLINYL)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-2-((2-QUINOLINYLCARBONYL)AMINO)-, (3S-(2(1R*(R*),2S*),3alpha,4Abeta,8Abeta))-', 'cis-N-tert-Butyldecahydro-2-((2R,3S)-2-hydroxy-4-phenyl-3-((N-(2-quinolylcarbonyl)-L-asparaginyl)amino)butyl)-(3S,4aS,8aS)-isoquinoline-3-carboxamide', 'N-tert.butyl-decahydro -2- [2(R)-hydroxy-4-phenyl-3(S)-[[N-(2-quinolylcarbonyl) -L-asparaginyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide', 'N-tert.butyl-decahydro-2-[2(R)-hydroxy-4-phenyl-3(S)-[[N-(2-quinolylcarbonyl)-L-asparaginyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide', 'N-tert.butyl-decahydro-2[2(R)-hydroxy-4-phenyl-3-(S)-[[N-(2-quinolylcarbonyl)-L-asparaginyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide', 'N~1~-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide', 'SAQUINAVIR', 'Saquinavir', '127779-20-8']	670.384269	2.554560000000003	both	mcebio	pluskal_mce_1D2_N21_id
OGLMUIRZIMTHMN-UHFFFAOYSA-N	OGLMUIRZIMTHMN	COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1	COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1	121345-64-0	['121345-64-0', 'sr33805', '3,4-Dimethoxy-N-methyl-N-[3-[4-[[1-methyl-2-(1-methylethyl)-1H-indol-3-yl]sulfonyl]phenoxy]propyl]benzeneethanamine', 'N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine', 'N-(3,4-Dimethoxyphenethyl)-3-(4-((2-isopropyl-1-methyl-1H-indol-3-yl)sulfonyl)phenoxy)-N-methylpropan-1-amine', 'CHEMBL287679', 'SCHEMBL7268066', 'DTXSID40153241', 'AKOS040759487', '3,4-Dimethoxy-N-methyl-N(3-(4-((1-methyl-2-(1-methylethyl)-1H-indol-3-yl)sulfonyl)phenoxy)propyl)benzeneethanamine', 'MS-30236', 'HY-136909', 'CS-0134392', 'G14243', '[2-(3,4-DIMETHOXYPHENYL)ETHYL]({3-[4-(2-ISOPROPYL-1-METHYLINDOL-3-YLSULFONYL)PHENOXY]PROPYL})METHYLAMINE', 'Benzeneethanamine, 3,4-dimethoxy-N-methyl-N(3-(4-((1-methyl-2-(1-methylethyl)-1H-indol-3-yl)sulfonyl)phenoxy)propyl)-', 'N-[3-[4-[(1-Methyl-2-isopropyl-1H-indol-3-yl)sulfonyl]phenoxy]propyl]-N-methyl-3,4-dimethoxyphenethylamine', '121345-64-0', 'SR33805', '121345-64-0']	564.265793	3.954010000000004	positive	mcebio	pluskal_mce_1D2_N21_id
MKSKJVIBSRUWSZ-UHFFFAOYSA-N	MKSKJVIBSRUWSZ	Cn1nccc1-c1ccccc1Oc1c(C#N)cc(S(=O)(=O)Nc2nccs2)cc1	Cn1nccc1-c1ccccc1Oc1c(C#N)cc(S(=O)(=O)Nc2nccs2)cc1	1235397-05-3	['1235397-05-3', 'PF-04856264', '3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide', '3-Cyano-4-[2-(1-methyl-1H-pyrazol-5-yl)phenoxy]-N-2-thiazolyl-benzenesulfonamide', '3-cyano-4-(2-(1-methyl-1H-pyrazol-5-yl)phenoxy)-N-(thiazol-2-yl)benzenesulfonamide', 'CHEMBL2324000', 'SCHEMBL16530690', 'BDBM50024250', 'AKOS025148666', 'CCG-358117', 'NCGC00485173-01', 'HY-12811', 'MS-27840', 'CS-0012528', 'F82053', 'PF-04856264, >=98% (HPLC)', 'F1905-6532', '1235397-05-3', 'PF-04856264', '1235397-05-3']	437.061631	2.16021	both	mcebio	pluskal_mce_1D2_N21_id
MMPAULQSJLVKHP-UHFFFAOYSA-N	MMPAULQSJLVKHP	Clc1cccc(-c2nnnn2Cc2cnccc2)c1Cl	Clc1cccc(-c2nnnn2Cc2cnccc2)c1Cl	A 438079	['A 438079', 'A-438079', '3-((5-(2,3-dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine', 'A438079', '3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine', 'CHEMBL377219', '3-[[5-(2,3-dichlorophenyl)-1h-tetrazol-1-yl]methyl]pyridine', 'GTPL4118', 'SCHEMBL5815398', 'MMPAULQSJLVKHP-UHFFFAOYSA-N', 'HMS3748O07', 'BDBM50410955', 'AKOS016035814', 'CS-1293', 'NCGC00347906-01', 'NCGC00347906-04', 'HY-15488', 'MS-24422', 'G14247', 'Q27074072', '3-[5-(2,3-Dichloro-phenyl)-tetrazol-1-ylmethyl]-pyridine', '3-{[5-(2,3-dichlorophenyl)-1H-tetraazol-1-yl]methyl}pyridine', '3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine', '899507-36-9', 'A 438079', 'A 438079', '899507-36-9']	305.023501	2.65547	positive	mcebio	pluskal_mce_1D2_N21_id
QQBDLJCYGRGAKP-UHFFFAOYSA-N	QQBDLJCYGRGAKP	O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1	O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1	Olsalazine	"['Olsalazine', '15722-48-2', 'Dipentum', 'Olsalazina', 'Olsalazinum', 'Dipentium', ""5,5'-Azobis(salicylic acid)"", ""3,3'-Azobis(6-hydroxybenzoic acid)"", 'C. i. mordant yellow 5', ""5,5'-azodisalicylic acid"", 'ULS5I8J03O', ""5,5'-(diazene-1,2-diyl)bis(2-hydroxybenzoic acid)"", ""Benzoic acid, 3,3'-azobis(6-hydroxy-"", ""(E)-5,5'-(diazene-1,2-diyl)bis(2-hydroxybenzoic acid)"", 'CHEBI:7770', 'Azodisal', 'Olsalazine (INN)', 'mordant yellow 5', '5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoic acid', 'OLSALAZINE [INN]', ""3,3'-diazene-1,2-diylbis(6-hydroxybenzoic acid)"", 'Olsalazinum [Latin]', 'Olsalazina [Spanish]', 'Rasal', 'Olsalazine [INN:BAN]', 'C.I. Mordant Yellow 5', '5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid', ""Salicylic acid, 5,5'-azodi-"", 'MFCD00013300', 'UNII-ULS5I8J03O', 'Salicylic acidDipentium', 'starbld0009635', 'OLSALAZINE [MI]', 'OLSALAZINE [VANDF]', 'CHEMBL425', 'C07323', 'CJ91B', 'OLSALAZINE [WHO-DD]', 'SCHEMBL25118', 'SCHEMBL25119', 'SCHEMBL29768', 'BIDD:GT0392', 'SCHEMBL2628413', 'YSZC1205', 'CHEMBL1208644', 'DTXSID8023391', 'GTPL11578', 'HY-B0174A', 'BDBM50548283', 'AKOS037643377', 'AKOS040744639', 'AC-8144', 'DB01250', '1004301-38-5', 'AS-15939', 'PD055722', 'SY107522', 'TS-08110', 'CS-0009548', 'NS00025112', 'D08295', 'F88555', 'A809825', 'EN300-18560034', 'Q347621', 'Q-201512', ""3,3'-(1,2-diazenediyl)Bis(6-Hydroxy-Benzoic Acid)"", ""3,3'-(E)-diazene-1,2-diylbis(6-hydroxybenzoic acid)"", ""(Z)-5,5'-(diazene-1,2-diyl)bis(2-hydroxybenzoic acid)"", '5-[2-(3-carboxy-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoic acid', '5-[(E)-2-(3-carboxy-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoic acid', '5-[(2Z)-2-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)hydrazino]-2-hydroxy-benzoic acid', 'JBC', '5-[2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-hydroxybenzoic acid', '6054-98-4', 'Olsalazine (Disodium)', 'OLSALAZINE SODIUM', 'Olsalazine Disodium', ""Disodium 5,5'-azodisalicylate"", 'azodisal sodium', 'Olsalazine disodium salt', 'disodium azodisalicylate', 'CJ 91B', 'CJ-91B', 'Olsalazine sodium [USAN]', 'Sodium azodisalicylate', 'Sodium olsalazine', ""Benzoic acid, 3,3'-azobis[6-hydroxy-, disodium salt"", 'C. I. Mordant Yellow 5, disodium salt', 'Y7JEW0XG7I', ""Benzoic acid, 3,3'-azobis(6-hydroxy-, disodium salt"", 'DTXSID3046796', '6054-98-4 (sodium)', 'CHEBI:63614', ""sodium (E)-5,5'-(diazene-1,2-diyl)bis(2-hydroxybenzoate)"", 'Olsalazine sodium (USAN)', ""5,5'-Azobis(2-hydroxybenzoic Acid Sodium Salt)"", ""Sodium 5,5'-(diazene-1,2-diyl)bis(2-hydroxybenzoate)"", ""Disodium 5,5'-(Diazene-1,2-diyl)bis(2-hydroxybenzoate)"", ""4,4'-Dihydroxyazobenzene-3,3'-dicarboxylic Acid Disodium Salt"", 'NCGC00181008-01', 'EINECS 227-975-7', 'UNII-Y7JEW0XG7I', 'Azodisal disodium', 'disodium;5-[(E)-(3-carboxylato-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoate', 'Dipentum (TN)', ""Benzoic acid, 3,3'-(1,2-diazenediyl)bis(6-hydroxy-, sodium salt (1:2)"", 'di-5-ASA', 'Olsalazine Sodium ,(S)', 'SCHEMBL29767', 'CHEMBL1201013', 'CHEMBL3187425', 'DTXCID1026796', 'SCHEMBL20581697', 'OLSALAZINE SODIUM [VANDF]', 'OLSALAZINE SODIUM [MART.]', 'HMS3264H09', 'HMS3652I21', 'OLSALAZINE SODIUM [WHO-DD]', 'ACT03232', 'AMY25725', 'BCP27936', 'Tox21_112658', 'AC-666', 's4041', 'OLSALAZINE DISODIUM SALT [MI]', 'AKOS015896356', 'AKOS015961136', 'AKOS025286102', 'CCG-213070', 'CJ-91B; CJ 91B; CJ91B', 'OLSALAZINE SODIUM [EP IMPURITY]', 'OLSALAZINE SODIUM [ORANGE BOOK]', 'OLSALAZINE SODIUM [EP MONOGRAPH]', 'CAS-6054-98-4', ""disodium 3,3'-azobis (6-hydroxybenzoate)"", 'FT-0657732', 'O0517', 'SW219353-1', 'D00727', 'P17048', ""3,3'-Azobis(6-hydroxybenzoic Acid) Sodium Salt"", ""Disodium 5,5'-azodisalicylate;Olsalazine Sodium"", 'A832774', ""3,3'-azo-bis(6-hydroxybenzoic acid) disodium salt"", ""3.3'-azo-bis(6-hydroxybenzoic acid) disodium salt"", ""disodium 3,3'-diazene-1,2-diylbis(6-hydroxybenzoate)"", 'Q27104909', 'disodium;2-carboxy-4-[(3-carboxy-4-oxidophenyl)diazenyl]phenolate', ""Olsalazine disodium; C.I. 14130; Disodium 5,5'-azodisalicylate"", 'Olsalazine', 'Olsalazine (Disodium)', '6054-98-4']"	302.053886	1.11414	both	mcebio	pluskal_mce_1D2_N21_id
CECREIRZLPLYDM-QGZVKYPTSA-N	CECREIRZLPLYDM	C=CC(C)(O)CCC1C(=C)CCC2C(C)(C)CCCC12C	C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C	Manool	['Manool', '596-85-0', '1-Naphthalenepropanol, .alpha.-ethenyldecahydro-.alpha.,5,5,8a-tetramethyl-2-methylene-, (.alpha.R,1S,4aS,8aS)-', '(+)-manool', 'Labda-8(20),14-dien-13-ol, (13R)-', 'AT5PJ0PV00', 'NSC165961', 'NSC-165961', '(13R)-manool', '(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol', 'CHEMBL4162501', 'SCHEMBL12658773', 'CHEBI:76945', 'HY-N1039A', 'CECREIRZLPLYDM-QGZVKYPTSA-N', 'CCG-208417', 'labda-8(17),14-dien-13(R)-ol', 'MS-24149', '(13R)-labda-8(27),14-dien-13-ol', '(13R)-Labda-8(20),14-dien-13-ol', 'CS-0132370', 'Labda-8 (20),14-dien-13-ol, (13R)-', 'SR-05000002258', 'SR-05000002258-2', 'Q15726184', '(5S,9S,10S,13R)-labda-8(17),14-dien-13-ol', '(.ALPHA.R,1S,4AS,8AS)-.ALPHA.-ETHENYLDECAHYDRO-.ALPHA.,5,5,8A-TETRAMETHYL-2-METHYLENE-1-NAPHTHALENEPROPANOL', '(3R)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-1-en-3-ol', '(3R)-3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol', '(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-1-en-3-ol', '(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol', '(R)-3-methyl-5-((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pent-1-en-3-ol', '1-Naphthalenepropanol, .alpha.-ethenyldecahydro-.alpha.,5,5,8a-tetramethyl-2-methylene-, (4aS)-', 'Manool', 'Manool', '596-85-0']	290.260966	5.502400000000006	missing	mcebio	pluskal_mce_1D2_N22_id
QHGUCRYDKWKLMG-UHFFFAOYSA-N	QHGUCRYDKWKLMG	NCC(O)c1ccc(O)cc1	NCC(O)c1ccc(O)cc1	octopamine	['octopamine', '104-14-3', 'Norsynephrine', '4-(2-Amino-1-hydroxyethyl)phenol', 'Norsympatol', 'Norsympathol', 'Norden', 'Norphen', 'Analet', 'octopaminum', 'Octapamine', 'Octopamina', 'p-Norsynephrin', 'Octopamine [INN]', 'Paraoxyphenyl aminoethanol', 'ND 50', '1-(p-Hydroxyphenyl)-2-aminoethanol', 'Octopaminum [Latin]', 'Octopamin', 'WIN 5512', 'Octopaminum [INN-Latin]', 'p-Hydroxyphenylethanolamine', 'beta-hydroxytyramine', 'Octopamina [INN-Spanish]', 'alpha-(Aminoethyl)-4-hydroxybenzenemethanol', 'alpha-(Aminomethyl)-p-hydroxybenzyl alcohol', 'alpha-Aminoethyl-4-hydroxybenzylalkohol', '4-Octopamine', 'alpha-(Aminoethyl)-p-hydroxybenzyl alcohol', 'alpha-(aminomethyl)-4-hydroxybenzenemethanol', 'EINECS 203-179-5', 'UNII-14O50WS8JD', 'Benzenemethanol, alpha-(aminomethyl)-4-hydroxy-', 'BRN 1211019', '14O50WS8JD', 'DTXSID7043873', 'CHEBI:17134', 'ND-50', 'NSC-757399', 'DTXCID5023873', 'para-Octopamine', 'Benzyl alcohol, alpha-(aminomethyl)-p-hydroxy-', '4-13-00-02656 (Beilstein Handbook Reference)', 'Octopaminum (Latin)', 'NSC 757399', 'D,L-Octopamine', 'NCGC00015760-06', 'Octopamina [Spanish]', 'Octopaminum (INN-Latin)', '.alpha.-(Aminomethyl)-p-hydroxybenzyl alcohol', 'Octopamina (INN-Spanish)', 'OCTOPAMINE (MART.)', 'OCTOPAMINE [MART.]', 'CAS-104-14-3', '1-(4-Hydroxyphenyl)-2-aminoethanol', '4-(2-amino-1-hydroxyethyl)phenol;hydrochloride', '2-Amino-1-(4-hydroxyphenyl)ethanol', 'Octopamine1531', '4-(2-Amino-1-hydroxy-ethyl)phenol', 'Spectrum_000201', 'OCTOPAMINE [MI]', 'Prestwick0_000949', 'Prestwick1_000949', 'Prestwick2_000949', 'Prestwick3_000949', 'Spectrum2_000222', 'Spectrum3_000275', 'Spectrum4_000402', 'Spectrum5_001543', '(.+/-.)-Octopamine', 'OCTOPAMINE [INCI]', 'OCTOPAMINE [WHO-DD]', 'Lopac0_000932', 'SCHEMBL22605', 'BSPBio_000918', 'BSPBio_001750', 'KBioGR_000664', 'KBioSS_000681', 'CHEMBL53929', 'DivK1c_000245', 'SPBio_000263', 'SPBio_003077', 'BPBio1_001010', 'cid_102484', 'GTPL2149', 'BDBM32764', 'KBio1_000245', 'KBio2_000681', 'KBio2_003249', 'KBio2_005817', 'KBio3_001250', '(A+/-)-Octopamine hydrochloride', 'C01CA18', 'NINDS_000245', 'Tox21_110215', 'BBL009983', 'PDSP1_001544', 'PDSP2_001528', 'STK801377', '4-(2-Amino-1-hydroxyethyl)phenol #', 'AKOS000123349', 'Tox21_110215_1', 'CCG-205013', 'DB13251', 'SDCCGMLS-0066599.P001', 'SDCCGSBI-0050906.P004', 'IDI1_000245', 'SMP1_000221', '4-[(rs)-2-amino-1-hydroxyethyl]phenol', 'NCGC00015760-03', 'NCGC00015760-05', 'NCGC00015760-07', 'NCGC00015760-08', 'NCGC00015760-09', 'NCGC00015760-10', 'NCGC00015760-12', 'NCGC00015760-14', 'NCGC00015760-24', 'NCGC00091918-03', 'NCGC00091918-04', '4-[(1rs)-2-amino-1-hydroxyethyl]phenol', '4-[(IRS)-2-amino-1-hydroxyethyl]phenol', 'SBI-0050906.P003', 'DB-040514', 'AB00053571', '4-(2-amino-1-hydroxy-ethyl)phenol;hydrochloride', 'AB00053571-13', 'AB00053571_14', 'AB00053571_15', 'EN300-1264124', '4-(2-azanyl-1-oxidanyl-ethyl)phenol;hydrochloride', 'Benzenemethanol, .alpha.-(aminomethyl)-4-hydroxy-', 'Benzyl alcohol, .alpha.-(aminomethyl)-p-hydroxy-', 'Q424979', '3,5-DIBROMOTYROSINETRIFLUOROACETAMIDEMETHYLESTER', '(.+/-.)-.alpha.-(Aminomethyl)-p-hydroxybenzyl alcohol', '64C59BC0-9C98-49EF-A853-8849F02ABAAC', 'F2173-0210', 'RACTOPAMINE HYDROCHLORIDE SUSPENSION IMPURITY, OCTOPAMINE- [USP IMPURITY]', '770-05-8', 'Octopamine (hydrochloride)', 'Octopamine hydrochloride', 'dl-Octopamine hydrochloride', 'Octopamine HCL', '4-(2-amino-1-hydroxyethyl)phenol hydrochloride', 'Epirenor', '(+,-)-Octopamine HCl', '(+/-)-Octopamine hydrochloride', 'Norfen', 'Octopamine DL-form hydrochloride', 'MFCD00012881', '2-amino-1-(4-hydroxyphenyl)ethanol hydrochloride', '37YAS5L9HQ', 'MLS000028414', '(+,-)-Octopamine hydrochloride', 'DTXSID8033803', 'NSC-108685', 'SMR000058358', 'Octopamine hydrochloride (JAN)', 'OCTOPAMINE HYDROCHLORIDE [JAN]', 'Octopamine DL-form HCl', 'SR-01000075281', 'UNII-37YAS5L9HQ', 'D,L-Octopamine hydrochloride', '1-(4-Hydroxyphenyl)-2-aminoethanol hydrochloride', 'Octopamine-d3 HCl', 'EINECS 212-216-4', 'Dl-octopamine, HCl', '(+,-)-Octopamine', 'NSC 108685', '(+/-)-p-Octopamine', 'dl-Epirenor hydrochloride', 'Opera_ID_1905', 'CAS-770-05-8', 'rac Octopamine Hydrochloride', '(y)-Octopamine hydrochloride', '(?)-Octopamine hydrochloride', 'MLS002222303', 'SPECTRUM1500639', 'SCHEMBL1168914', 'CHEMBL1367565', 'DTXCID6013803', 'HY-B0528A', '(.+-.)-Octopamine hydrochloride', 'DL-alpha-(Aminomethyl)-p-hydroxybenzylic alcohol hydrochloride', 'HMS1570N20', 'HMS1921M17', 'Pharmakon1600-01500639', 'ALBB-025791', 'Tox21_200870', 'Tox21_500932', 'CCG-39784', 'NSC108685', 'NSC757399', 's3188', 'AKOS015890655', 'LP00932', '4-(2-Amino-1-hydroxyethyl)phenol HCl', 'NCGC00015760-04', 'NCGC00091918-01', 'NCGC00091918-02', 'NCGC00094241-01', 'NCGC00094241-02', 'NCGC00094241-03', 'NCGC00094241-04', 'NCGC00094241-05', 'NCGC00258424-01', 'NCGC00261617-01', 'OCTOPAMINE HYDROCHLORIDE [WHO-DD]', 'AS-14837', 'SY039785', '(+/-)-P-OCTOPAMAINE HYDROCHLORIDE', 'Benzenemethanol, hydrochloride, (.+-.)-', 'EU-0100932', 'FT-0654288', 'FT-0673211', 'OCTOPAMINE DL-FORM HYDROCHLORIDE [MI]', 'SW197213-3', 'D00178', 'O 0250', '(+/-)-Octopamine hydrochloride, >=95%, solid', 'EN300-1723046', '( inverted question mark)-Octopamine hydrochloride', '(+/-)-Octopamine hydrochloride, analytical standard', 'Q-201500', 'SR-01000075281-1', 'SR-01000075281-5', 'SR-01000075281-6', 'SR-01000075281-7', 'Q27256709', '( inverted exclamation markA)-p-Octopamine hydrochlorid', '4-(2-Amino-1-hydroxyethyl)phenol hydrochloride (1:1)', 'Z2527382960', 'DL-2-AMINO-1-(4-HYDROXYPHENYL)ETHANOL HYDROCHLORIDE', 'Benzenemethanol, alpha-(aminomethyl)-4-hydroxy-, hydrochloride', '(+/-)-1-(4-HYDROXYPHENYL)-2-AMINO ETHANOL HYDROCHLORIDE', 'alpha-(Aminomethyl)-4-hydroxybenzenemethanol hydrochloride (1:1)', 'Benzenemethanol, .alpha.-(aminomethyl)-4-hydroxy-, hydrochloride', '( inverted question mark)-alpha-(Aminomethyl)-4-hydroxybenzyl alcohol hydrochloride', 'BENZENEMETHANOL, .ALPHA.-(AMINOMETHYL)-4-HYDROXY-, HYDROCHLORIDE (1:1)', 'BENZENEMETHANOL, .ALPHA.-(AMINOMETHYL)-4-HYDROXY-, HYDROCHLORIDE, (+/-)-', 'BENZYL ALCOHOL, .ALPHA.-(AMINOMETHYL)-P-HYDROXY-, HYDROCHLORIDE, (+/-)-', '(±)-p-Octopamine hydrochlorid', 'octopamine', 'Octopamine (hydrochloride)', '770-05-8']	153.078979	-0.13282	positive	mcebio	pluskal_mce_1D2_N22_id
MYXNWGACZJSMBT-VJXVFPJBSA-N	MYXNWGACZJSMBT	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2	Isovitexin	"['Isovitexin', '38953-85-4', 'Saponaretin', '29702-25-8', 'Homovitexin', '6-Glucosylapigenin', 'Apigenin-6-C-glucoside', '6-C-Glucosylapigenin', 'Isoavroside', 'Avroside', 'Apigenin 6-C-glucoside', 'CHEBI:18330', 'UNII-KTQ9R9MS0Q', 'KTQ9R9MS0Q', 'beta-D-isovitexin', 'Apigenin 6-C-beta-glucopyranoside', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', '6-C-beta-D-Glucopyranosylapigenin', ""Flavone, 6-beta-D-glucopyranosyl-4',5,7-trihydroxy-"", '6C-hexosyl apigenin', '4H-1-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-', '6-C-glucosyl-apigenin', '(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol', '4H-1-Benzopyran-4-one, 6-.beta.-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-', 'Saponaretin;Homovitexin', 'SMR001215816', '6-glucosyl-apigenin', 'ISOVITEXIN WITH', ""6-C-glucosyl-4',5,7-trihydroxyflavone"", '6-(beta-D-glucopyranosyl)-2-hydroxynaringenin', 'CCRIS 9341', '(1S)-1,5-anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl)-D-glucitol', 'Isovitexin with HPLC', 'ISOVITEXIN?', 'Saponaretin; Homovitexin', 'C01714', 'ISOVITEXIN [WHO-DD]', 'MLS000563041', 'MLS002473147', 'SCHEMBL513620', 'Isovitexin, analytical standard', 'CHEMBL465360', 'DTXSID60952152', 'HMS2268O04', 'HMS3886D14', 'HY-N0773', 'Isovitexin, >=98.0% (HPLC)', 'BDBM50486938', 'MFCD00076044', 's9035', 'AKOS032948364', 'CCG-208397', '6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'NCGC00163578-01', 'AC-34970', 'AS-56231', '6-C-.BETA.-D-GLUCOPYRANOSYLAPIGENIN', 'CS-0009796', 'Isovitexin 100 microg/mL in Acetonitrile:Methanol', 'Isovitexin, primary pharmaceutical reference standard', 'Q3155636', ""Flavone, 6-.beta.-D-glucopyranosyl-4',5,7-trihydroxy-"", 'Ethyl6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate', 'ISOVITEXIN (CONSTITUENT OF HAWTHORN LEAF WITH FLOWER)', '4H-1-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)- (VAN)', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one', 'Isovitexin', 'Isovitexin', '38953-85-4']"	432.105647	-1.25879	both	mcebio	pluskal_mce_1D2_N22_id
MIJYXULNPSFWEK-GTOFXWBISA-N	MIJYXULNPSFWEK	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	OLEANOLIC ACID	['OLEANOLIC ACID', '508-02-1', 'Oleanic acid', 'Caryophyllin', 'Astrantiagenin C', 'Giganteumgenin C', 'Virgaureagenin B', 'Oleanol', '3beta-Hydroxyolean-12-en-28-oic acid', 'oleonolic acid', '3-beta-Hydroxyolean-12-en-28-oic acid', 'CCRIS 6493', 'NSC-114945', 'UNII-6SMK8R7TGJ', '6SMK8R7TGJ', 'Gledigenin 1', 'EINECS 208-081-6', '(3-beta)-3-Hydroxyolean-12-en-28-oic acid', 'NSC 114945', '(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'CHEBI:37659', 'NSC114945', 'Olean-12-en-28-oic acid, 3-hydroxy-, (3beta)-', 'OleanolicAcid', 'Olean-12-en-28-oic acid, 3beta-hydroxy-', 'Olean-12-en-28-oic acid, 3-beta-hydroxy-', 'DTXSID50858790', 'Olean-12-en-28-oic acid, 3-hydroxy-, (3-beta)-', '(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid', 'OLEANOLIC ACID (USP-RS)', 'OLEANOLIC ACID [USP-RS]', 'MFCD00064914', '(4aS,5S,6aS,6bR,8R,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid', 'SMR000445561', 'OLEANOLIC_ACID', 'CHEMBL168', '(3.beta.)-3-Hydroxyolean-12-en-28-oic acid', 'Olean-12-en-28-oic acid, 3-hydroxy-, (3.beta.)-', 'oleanolic-acid', 'OleanolsA currencyure', 'Oleanoic Acid Hydrate', 'Olean-12-en-28-oic acid, 3.beta.-hydroxy-', 'Olean-12-en-28-oic acid, 3-hydroxy-, (3b)-', 'Oleanolic acid, >=97%', 'OLEANOLIC ACID [MI]', 'SCHEMBL71070', 'MLS000697656', 'MLS002207133', 'OLEANOLIC ACID [INCI]', 'GTPL3306', 'OLEANOLIC ACID [WHO-DD]', 'MIJYXULNPSFWEK-GTOFXWBISA-N', 'DTXCID701474453', 'HMS2232D15', 'Oleanolic acid (OA)(Compound 1)', 'Oleanolic acid, analytical standard', '(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', 'EX-A1991', 'HY-N0156', 'BDBM50346601', '3-beta-Hydroxyolean-12-en-28-oate', '3beta-hydroxy-Olean-12-en-28-oate', 'AKOS015951416', 'AC-8026', 'CCG-208530', 'CS-3800', 'LMPR0106150004', '3.beta.-hydroxy-Olean-12-en-28-oate', '3beta-hydroxy-Olean-12-en-28-oic acid', 'NCGC00017222-10', '(2S,5S,10S,18S,1R,14R,15R,20R)-18-hydroxy-1,2,8,8,15,19,19-heptamethylpentacyc lo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-11-ene-5-carboxylic acid', '1ST40102', 'AS-35338', 'BP-25410', '(3-beta)-3-Hydroxyolean-12-en-28-oate', '(3?)-3-Hydroxyolean-12-en-28-oic acid', '3.beta.-hydroxy-Olean-12-en-28-oic acid', '(3beta)-3-hydroxyolean-12-en-28-oic acid', 'NS00019728', '(3.beta.)-3-hydroxy-Olean-12-en-28-oate', 'C17148', 'EN300-342251', '(3.beta.)-3-hydroxy-Olean-12-en-28-oic acid', '(3.beta.)-3-beta-hydroxy-Olean-12-en-28-oate', '3.BETA.-HYDROXYOLEAN-12-EN-28-OIC ACID', 'Q418628', 'OLEANOLIC ACID (CONSTITUENT OF BANABA LEAF)', 'Q-100572', '(3.beta.)-3-beta-hydroxy-Olean-12-en-28-oic acid', 'OLEANOLIC ACID (CONSTITUENT OF HOLY BASIL LEAF)', 'Oleanolic acid, primary pharmaceutical reference standard', 'C7EE6ACC-7175-4947-B524-FF8479525DA1', 'OLEANOLIC ACID (CONSTITUENT OF BANABA LEAF) [DSC]', 'OLEANOLIC ACID (CONSTITUENT OF HOLY BASIL LEAF) [DSC]', 'Oleanolic acid, European Pharmacopoeia (EP) Reference Standard', 'Oleanolic acid, United States Pharmacopeia (USP) Reference Standard', '(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylicacid', '3-Beta-Hydroxy-Olean-12-En-28-Oicaci', 'Oleanic acid; Caryophyllin', 'OLEANOLIC ACID', 'Oleanolic Acid', '508-02-1']	456.360345	7.233600000000009	missing	mcebio	pluskal_mce_1D2_N22_id
JPFTZIJTXCHJNE-HMOQVRKWSA-N	JPFTZIJTXCHJNE	CN(C)C(=O)C=CCNCCOc1ncc(C(=C(CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1	CN(C)C(=O)/C=C/CNCCOc1ncc(/C(=C(/CC(F)(F)F)c2ccccc2)c2cc3c(F)[nH]nc3cc2)cc1	H3B-6545	['H3B-6545', '2052130-80-8', '(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide', '(E)-N,N-Dimethyl-4-((2-((5-((Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-en-1-yl)pyridin-2-yl)oxy)ethyl)amino)but-2-enamide', 'SCHEMBL18261010', 'SCHEMBL22718548', 'JPFTZIJTXCHJNE-HMOQVRKWSA-N', 'EX-A2942', 'AKOS040733351', 'CID 124091040', 'HY-112596', 'CS-0047714', '(2e)-N,N-dimethyl-4-{[2-({5-[(1z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide', '2052132-51-9', 'H3B-6545 (hydrochloride)', 'H3B-6545 Hydrochloride', 'SCHEMBL18261090', 'HY-112596A', 'MS-30651', 'CS-0058694', 'H3B-6545', 'H3B-6545 (hydrochloride)', '2052132-51-9']	567.225738	4.566340000000004	both	mcebio	pluskal_mce_1D2_N22_id
UCZJPQIEFFTIEV-UHFFFAOYSA-O	UCZJPQIEFFTIEV	COc1c2ccc(-c3ccccc3)[o+]c2cc(O)c1C	COc1c2ccc(-c3ccccc3)[o+]c2cc(O)c1C	7-Hydroxy-5-methoxy-6-methyl-2-phenylchromenylium	['7-Hydroxy-5-methoxy-6-methyl-2-phenylchromenylium', '125536-25-6', 'Dracorhodin perchlorate', 'Dracorhodin perochlorate', 'Dracohodin perochlorate', '7-hydroxy-5-methoxy-6-methyl-2-phenyl-1-benzopyrylium, monoperchlorate', 'HY-N0726', 'MFCD07781413', 'AKOS030573542', 'CCG-268248', 'AC-34895', 'AS-78632', 'DB-062382', 'CS-0009739', 'FT-0697483', '5-methoxy-6-methyl-2-phenylchromenylium-7-ol;perchlorate', '7-hydroxy-5-methoxy-6-methyl-2-phenylchromenylium perchlorate', '7-Hydroxy-5-methoxy-6-methyl-2-phenylchromenylium', 'Dracorhodin perchlorate', '125536-25-6']	267.101571	2.6155500000000007	positive	mcebio	pluskal_mce_1D2_N22_id
LYISDADPVOHJBJ-UHFFFAOYSA-N	LYISDADPVOHJBJ	COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O	COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O	Galangin 3-methyl ether	['Galangin 3-methyl ether', '6665-74-3', '3-O-Methylgalangin', '3-Methylgalangin', 'GALANGIN-3-METHYLETHER', '5,7-Dihydroxy-3-methoxyflavone', '5,7-dihydroxy-3-methoxy-2-phenylchromen-4-one', 'Galangin 3-O-methyl ether', '5,7-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-methoxy-2-phenyl-', 'CHEBI:1602', 'CHEMBL1822221', '02887TX99X', 'Galangin 3-methyl ether;3-Methylgalangin', '5,7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one', 'UNII-02887TX99X', 'Galangin3-O-methylether', 'SCHEMBL4631662', 'DTXSID20216823', 'BCP33596', 'HY-N4167', 'BDBM50423814', 'LMPK12111654', 's3307', 'AKOS015906503', 'CCG-214442', 'AC-34262', 'MS-24038', 'FLAVONE, 5,7-DIHYDROXY-3-METHOXY-', 'CS-0032292', 'G13252', 'Q27105478', 'Galangin 3-methyl ether; 3-Methylgalangin', 'Galangin 3-methyl ether', '3-O-Methylgalangin', '6665-74-3']	284.068473	1.5840199999999995	negative	mcebio	pluskal_mce_1D2_N22_id
GFHJYPQZBBHOCC-UXHICEINSA-N	GFHJYPQZBBHOCC	O=C(NCC1CC1)c1cc(N2CCC(O)C2)nc(N2CCCC(c3ccccc3)C2)n1	O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1	LEI-401	['LEI-401', '2393840-15-6', 'N-(cyclopropylmethyl)-6-[(3S)-3-hydroxy-1-pyrrolidinyl]-2-[(3S)-3-phenyl-1-piperidinyl]-4-pyrimidinecarboxamide', 'CHEMBL4794048', 'N-(cyclopropylmethyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide', 'CID 145998143', 'LEI401', 'GTPL11054', 'BDBM50557066', 'AKOS040756168', 'MS-27402', 'N-(Cyclopropylmethyl)-6-((S)-3-hydroxypyrrolidin-1-yl)-2-((S)-3-phenylpiperidin-1-yl)pyrimidine-4-carboxamide', 'HY-131181', 'CS-0130192', 'G17470', 'LEI-401', 'LEI-401', '2393840-15-6']	421.247775	1.700759999999999	positive	mcebio	pluskal_mce_1D2_N22_id
HPTXLHAHLXOAKV-INIZCTEOSA-N	HPTXLHAHLXOAKV	O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O	O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O	RG108	['RG108', '48208-26-0', 'N-Phthalyl-L-tryptophan', 'RG 108', 'RG-108', '(S)-2-(1,3-dioxoisoindolin-2-yl)-3-(1H-indol-3-yl)propanoic acid', 'CHEMBL1564869', '(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid', '(S)-2-(1,3-dioxoisoindolin-2-yl)-3-(1H-indol-3-yl)propanoic acid.', 'NSC-401077', 'MFCD08705332', 'HPTXLHAHLXOAKV-INIZCTEOSA-N', 'C19H14N2O4', '(s)-N-phthaloyltryptophan', 'NCIStruc1_001775', 'NCIStruc2_000834', 'SCHEMBL164192', 'CHEBI:95041', 'HMS3651D15', 'BCP06930', 'EX-A2208', 'BDBM50389497', 'CCG-37087', 'HB1377', 'NCGC00014891', 'NCI401077', 'NSC783334', 's2821', 'AKOS024457533', 'CS-1248', 'NSC-783334', 'NCGC00014891-02', 'NCGC00014891-03', 'NCGC00097992-01', 'AC-32704', 'HY-13642', 'P2023', 'SW219042-1', 'EN300-7363574', 'BRD-K89391146-001-01-5', 'Q27166807', '(2S)-2-(1,3-dioxo-2-isoindolyl)-3-(1H-indol-3-yl)propanoic acid', '(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid', 'RG 108,N-Phthalyl-L-tryptophan', 'DTXSID801017660', '(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid', 'RG108', 'RG108', '48208-26-0']	334.095357	1.86725	negative	mcebio	pluskal_mce_1D2_N22_id
FVTVMQPGKVHSEY-UHFFFAOYSA-N	FVTVMQPGKVHSEY	NC1(C(=O)O)CCC1	NC1(C(=O)O)CCC1	1-Aminocyclobutanecarboxylic acid	['1-Aminocyclobutanecarboxylic acid', '22264-50-2', '1-Aminocyclobutane-1-carboxylic acid', '1-Amino-cyclobutanecarboxylic acid', '1-Aminocyclobutane carboxylic acid', '22264-16-0', '1-Amino-1-cyclobutanecarboxylic acid', 'ACBC', 'Cyclobutanecarboxylic acid, 1-amino-', '1-Aminocyclobutanecarboxylicacid', '1-AMINOCYCLOBUTANECARBOXLIC ACID', 'C5H9NO2', 'MFCD00661068', '1K1PGC7J6Z', 'CHEMBL131244', 'NSC-403363', '117259-24-2', 'NSC-403362', 'NSC 403363', 'CB 1700', 'BRN 2802253', 'Tocris-0258', '1y1z', 'SpecPlus_000653', 'Spectrum2_001476', 'Spectrum3_000743', 'Spectrum4_001046', 'Spectrum5_001835', 'UNII-1K1PGC7J6Z', 'SCHEMBL61734', 'BSPBio_002326', 'KBioGR_001312', '3-14-00-00843 (Beilstein Handbook Reference)', 'DivK1c_006749', 'SPBio_001431', 'KBio1_001693', 'KBio3_001546', 'DTXSID60176811', 'CHEBI:190867', '1-Amino-1-cyclobutanecarboxylicacid', 'CS-D0209', 'BBL001782', 'BDBM50038160', 'CCG-39205', 'HB0100', 'NSC403363', 'STK330996', '1-amino-1-cyclobutane carboxylic acid', 'AKOS005172352', 'AC-5714', 'PB32216', 'SB10822', 'NCGC00024518-01', 'NCGC00024518-02', 'NCGC00024518-03', 'HY-30006', 'PD071292', 'SY002606', 'TS-01591', '1-Amino-1-cyclobutanecarboxylic acid, 97%', 'DB-010842', 'A4782', 'AM20070607', 'EN300-93167', 'AB00053379-03', 'A816068', 'SR-01000597721', '1-amino-1-cyclobutane carboxylic acid hydrochloride', 'J-504194', 'Q1147632', 'SR-01000597721-1', '1-AMINO- CYCLOBUTANECARBOXYLIC ACID', 'FT-0638207', 'FT-0655686', 'FT-0657756', 'tert-butoxycarbonylamino-(4-tert-butoxycarbonylamino-phenyl)-aceticacid', '1-Aminocyclobutanecarboxylic acid', '1-Aminocyclobutanecarboxylic acid', '22264-50-2']	115.063329	-0.0476000000000005	missing	mcebio	pluskal_mce_1D2_N22_id
IIDUJWIVMGALOG-UHFFFAOYSA-N	IIDUJWIVMGALOG	CCOC(=O)c1ccc(CC(=O)c2c(O)c(O)c(O)cc2)o1	CCOC(=O)c1ccc(CC(=O)c2c(O)c(O)c(O)cc2)o1	313254-94-3	['313254-94-3', 'MMG-11', 'MMG 11', 'ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate', 'MMG11', 'MLS000690569', 'SMR000298833', 'ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]-2-furoate', 'Ethyl 5-(2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl)furan-2-carboxylate', 'Oprea1_383890', 'Oprea1_632864', 'cid_854609', 'CHEMBL1313485', 'MMG11; MMG 11', 'SCHEMBL14907776', 'BDBM34883', 'HMS2658F12', 'BCP31307', 'STK856454', 'AKOS002347003', 'AT34788', 'MS-24425', 'HY-112146', 'CS-0043485', 'AB00122675-01', 'SR-01000245536', 'SR-01000245536-1', '5-[2-keto-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylic acid ethyl ester', '5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]-2-furancarboxylic acid ethyl ester', 'ethyl 5-[2-oxidanylidene-2-[2,3,4-tris(oxidanyl)phenyl]ethyl]furan-2-carboxylate', 'MMG-11 (quarterhydrate)', '313254-94-3', 'MMG-11 (quarterhydrate)', None]	306.073953	0.44714	both	mcebio	pluskal_mce_1D2_N23_id
ZDOTZEDNGNPOEW-UHFFFAOYSA-N	ZDOTZEDNGNPOEW	O=c1c(O)c(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2O	O=c1c(O)c(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2O	Herbacetin	"['Herbacetin', '527-95-7', '8-Hydroxykaempferol', 'Isoarticulatidin', '3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one', ""3,5,7,8,4'-Pentahydroxyflavone"", '3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', ""3,4',5,7,8-Pentahydroxyflavone"", '736854V2KE', ""Flavone, 3,4',5,7,8-pentahydroxy-"", 'CHEMBL611029', 'CHEBI:27673', 'DTXSID70415061', '4H-1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-', '3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'Pollenin A', 'C02806', 'SCHEMBL872691', 'Herbacetin, >=98% (HPLC)', 'UNII-736854V2KE', ""4',5,7,8-Tetrahydroxyflavonol"", 'DTXCID30365912', 'HY-N0240', 'BDBM50304350', 'LMPK12113149', 'MFCD00210585', 'AKOS030573690', 'AS-75981', 'CS-0008272', 'A829256', 'Q3073325', 'FT-0688291', 'A14786', 'Herbacetin', 'Herbacetin', '527-95-7']"	302.042653	-0.2326	missing	mcebio	pluskal_mce_1D2_N23_id
MUYJSOCNDLUHPJ-XVNBXDOJSA-N	MUYJSOCNDLUHPJ	COc1c(O)ccc(C=CC(=O)CC(=O)CCc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(/C=C/C(=O)CC(=O)CCc2cc(OC)c(O)cc2)c1	LETESTUIANIN B	['LETESTUIANIN B', '1,2-Dihydrocurcumin', 'CHEBI:67262', '4YU9OA673J', '(e)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione', '(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione', '943330-36-7', '5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one', '(1E,4Z)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one', '4,6-Heptadien-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, (4Z,6E)-', '4,6-Heptadien-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, (Z,E)-', 'UNII-4YU9OA673J', 'CHEMBL1254325', 'SCHEMBL12798130', '(E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-1-ene-3,5-dione', 'AKOS037514624', '1ST164304', 'Q27135729', '5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one, 9CI', '(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one', '76474-56-1', 'Dihydrocurcumin', 'LETESTUIANIN B', 'Dihydrocurcumin', '76474-56-1']	370.141638	1.33024	both	mcebio	pluskal_mce_1D2_N23_id
WWZKQHOCKIZLMA-UHFFFAOYSA-N	WWZKQHOCKIZLMA	CCCCCCCC(=O)O	CCCCCCCC(=O)O	octanoic acid	['octanoic acid', 'caprylic acid', '124-07-2', 'n-octanoic acid', 'Octylic acid', 'n-caprylic acid', 'octoic acid', 'n-octylic acid', 'n-Octoic acid', '1-heptanecarboxylic acid', 'Enantic acid', 'Octic acid', 'C-8 acid', 'Caprylsaeure', 'Kaprylsaeure', 'Acido octanoico', 'Hexacid 898', 'FEMA No. 2799', 'Acide octanoique', 'Acidum octanocium', 'Kyselina kaprylova', 'Octansaeure', '1-octanoic acid', 'C8:0', 'Caprylic acid (natural)', 'capryloate', 'NSC 5024', 'NSC-5024', 'Kortacid-0899', 'octylate', 'OCTANOIC ACID (CAPRYLIC ACID)', 'Emery 657', 'CCRIS 4689', 'HSDB 821', 'Prifac 2901', 'Prifac-2901', 'CHEBI:28837', 'Lunac 8-95', 'acidum octanoicum', 'Acidum octanocium [Latin]', 'EDENOR C 8-98-100', 'EINECS 204-677-5', 'UNII-OBL58JN025', 'Acid C8', 'BRN 1747180', 'OBL58JN025', 'Kortacid 0899', 'DTXSID3021645', 'n-octic acid', 'AI3-04162', 'Lunac 8-98', 'Caprylic  acid-8-13C', 'Octanoic  acid-7-13C', 'MFCD00004429', 'CH3-[CH2]6-COOH', 'DTXCID501645', 'NSC5024', 'EC 204-677-5', '4-02-00-00982 (Beilstein Handbook Reference)', 'n-caprylate', 'n-octoate', 'n-octylate', 'Caprylic acid (NF)', '287111-08-4', '287111-23-3', 'NCGC00090957-01', 'Octanoic acid (USAN)', '0ctanoic acid', '1-heptanecarboxylate', 'Acidum octanocium (Latin)', 'CAPRYLIC ACID [NF]', 'OCTANOIC ACID (II)', 'OCTANOIC ACID [II]', 'OCTANOIC ACID [USAN]', '68937-74-6', 'CH3-(CH2)6-COOH', 'OCTANOIC ACID (MART.)', 'OCTANOIC ACID [MART.]', 'CAPRYLIC ACID (USP-RS)', 'CAPRYLIC ACID [USP-RS]', 'CAPRYLIC ACID (EP IMPURITY)', 'CAPRYLIC ACID [EP IMPURITY]', 'CAPRYLIC ACID (EP MONOGRAPH)', 'CAPRYLIC ACID [EP MONOGRAPH]', 'Acide octanoique [French]', 'Acido octanoico [Spanish]', 'Kyselina kaprylova [Czech]', 'Octanoic acid [USAN:INN]', 'CAS-124-07-2', '287111-06-2', 'caprylsaure', 'caprylic-acid', 'n-octanoicacid', 'octanic acid', 'Copper as octanoate', 'fatty acid 8:0', 'n-heptanecarboxylic acid', 'Octanoic acid, ?99%', 'Heptane-1-carboxylic acid', 'Octanoic acid, >=98%', 'Octanoic acid, >=99%', 'bmse000502', 'CAPRYLIC ACID [MI]', 'SCHEMBL3933', 'WLN: QV7', 'NCIOpen2_002902', 'NCIOpen2_009358', 'Octanoic acid (USAN/INN)', 'OCTANOIC ACID [INN]', 'CAPRYLIC ACID [INCI]', 'OCTANOIC ACID [FHFI]', 'OCTANOIC ACID [HSDB]', 'MLS002415762', 'Octanoic acid, >=96.0%', 'caprylic acid (octanoic acid)', 'CAPRYLIC ACID [VANDF]', 'IS_D15-OCTANOIC ACID', 'CHEMBL324846', 'GTPL4585', 'NAA 82', 'Octanoic acid, >=98%, FG', 'QSPL 011', 'QSPL 184', 'OCTANOIC ACID [WHO-DD]', 'HMS2270A23', 'Octanoic acid, analytical standard', 'STR10050', 'Tox21_111045', 'Tox21_201279', 'Tox21_300345', 'BDBM50485608', 'FA 8:0', 'LMFA01010008', 's6296', 'AKOS000118802', 'Octanoic acid, natural, >=98%, FG', 'USEPA/OPP Pesticide Code:128919', 'DB04519', 'FA(8:0)', 'Octanoic acid, for synthesis, 99.5%', 'NCGC00090957-02', 'NCGC00090957-03', 'NCGC00090957-04', 'NCGC00090957-05', 'NCGC00254446-01', 'NCGC00258831-01', 'BP-27909', 'HY-41417', 'SMR001252279', 'CS-0016549', 'FT-0660765', 'NS00008861', 'O0027', 'EN300-21305', 'C06423', 'D05220', 'Q409564', 'SR-01000865607', 'CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO)', 'J-005040', 'SR-01000865607-2', 'BRD-K35170555-001-07-9', 'Z104495238', 'CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Octanoic acid, certified reference material, TraceCERT(R)', '43FDA9D7-2300-41E7-A373-A34F25B81553', 'Caprylic acid, European Pharmacopoeia (EP) Reference Standard', 'Caprylic acid, United States Pharmacopeia (USP) Reference Standard', 'Caprylic Acid (Octanoic Acid), Pharmaceutical Secondary Standard; Certified Reference Material', 'Caprylic Acid 657', 'Caprylic/Capric Acid Blend', 'Octanoic acid-2-[13C]', 'Octanoic acid-1,2-[13C2]', 'Octanoic acid-7,8-[13C2]', 'STL282742', 'octanoic acid', 'Octanoic acid', '124-07-2']	144.11503	2.4315	missing	mcebio	pluskal_mce_1D2_N23_id
KQKPFRSPSRPDEB-UHFFFAOYSA-N	KQKPFRSPSRPDEB	CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C	CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C	sumatriptan	['sumatriptan', '103628-46-2', 'Sumatran', 'Sumax', 'Imitrex', 'Imigran', 'Sumatriptanum', 'Sumatriptanum [INN-Latin]', 'GR-43175', '3-(2-(Dimethylamino)ethyl)-N-methyl-1H-indole-5-methanesulfonamide', 'GR 43175X', 'GR 43175', 'UNII-8R78F6L9VO', '1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide', 'Zecuity', 'BRN 6930870', 'TOSYMRA', '8R78F6L9VO', 'AVP825', 'DFN-11', '3-[2-(Dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide', 'DTXSID4023628', 'CHEBI:10650', 'HSDB 7742', 'Tosymra (nasal spray)', 'AVP 825', 'AVP-825', 'N02CC01', '1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide', 'Imitrex (TN)', 'CHEMBL128', 'DFN-11 (SUMATRIPTAN INJECTION)', '1-(3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamide', 'Sumatriptan [USP:INN:BAN]', 'DTXCID303628', '3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide', '(3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide', '1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide', '1H-Indole-5-methanesulfonamide, 3-(2-(dimethylamino)ethyl)-N-methyl-', '1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl-', 'NCGC00095838-01', 'Sumatriptanum (INN-Latin)', 'SUMATRIPTAN (MART.)', 'SUMATRIPTAN [MART.]', 'SUMATRIPTAN (USP-RS)', 'SUMATRIPTAN [USP-RS]', 'Sumatriptan (USP:INN:BAN)', 'SUMATRIPTAN (USP MONOGRAPH)', 'SUMATRIPTAN [USP MONOGRAPH]', 'SMR000596517', 'Imigran (TN)', 'CAS-103628-46-2', '3-(2-(Dimethylamino)ethyl)-N-methylindole-5-methanesulfonamide', 'Sumatriptan (JAN/USP/INN)', '3-[2-(Dimethylamino)ethyl]-N-methy-1H-indole-5-methanesulfonamide', 'Imigran Recovery', '(3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamide', '{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide', '1-(3-(2-dimethylaminoethyl)-1H-indol-5-yl)-N-methyl-methanesulfonamide', '3-(2-(DIMETHYLAMINO)ETHYL)-N-METHY-1H-INDOLE-5-METHANESULFONAMIDE', 'SumatriptanSuccinate', '1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide', 'Sumatriptan- Bio-X', 'SUMATRIPTAN [MI]', 'SUMATRIPTAN [INN]', 'SUMATRIPTAN [JAN]', 'SUMATRIPTAN [HSDB]', 'GTPL54', 'SUMATRIPTAN [VANDF]', 'SCHEMBL1482', 'BSPBio_002304', 'SUMATRIPTAN [WHO-DD]', 'MLS001195659', 'MLS001304742', 'BIDD:GT0248', 'SPECTRUM1505372', 'HY-B0121B', 'SUMATRIPTAN [ORANGE BOOK]', 'HMS2231B21', 'HMS3369A05', 'AMY17769', 'BCP02237', 'Tox21_111528', 'BDBM50005835', 'AKOS015894924', 'Tox21_111528_1', 'CCG-230331', 'DB00669', 'NCGC00095838-02', 'NCGC00095838-03', 'NCGC00095838-04', 'BS164424', 'SBI-0206837.P001', 'CS-0009565', 'FT-0631027', 'FT-0674779', 'NS00009397', 'C07319', 'C90357', 'D00451', 'EN300-123008', 'AB00698285-12', 'AB00698285-13', 'AB00698285_14', 'AB00698285_15', 'L000584', 'Q416978', 'J-001014', 'BRD-K50938287-001-01-7', '3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulphonamide', '(3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide #', '3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole -5-methanesulphonamide', 'STL451003', '103628-48-4', 'Sumatriptan (succinate)', 'SUMATRIPTAN SUCCINATE', 'Micralgin', 'Migratan', 'Suminat', '1-(3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamide succinate', 'Sumavel DosePro', 'Sumatriptan succinate [USAN]', 'GR 43175C', 'Alsuma', 'Onzetra Xsail', 'Zembrace SymTouch', 'Sumatriptan Galpharm', 'C18H27N3O6S', 'GR-43175C', 'Sumatriptan (as succinate)', 'NSC-760362', 'sumatriptan hydrogen succinate', 'CHEBI:64359', 'J8BDZ68989', '103628-48-4 (succinate)', 'mitrex', 'Migratriptan', 'Antibet', 'Arcoiran', 'Diletan', 'Imijekt', 'Novelian', 'Permicran', 'Sumadol', 'Sumatrin', 'Sumigrene', 'Sumitrex', 'Migmax', '1-{3-[2-(dimethylamino)ethyl]-1h-indol-5-yl}-n-methylmethanesulfonamide succinate', '1H-Indole-5-methanesulfonamide, 3-(2-(dimethylamino)ethyl)-N-methyl-, butanedioate (1:1)', '3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide,butanedioate(1:1)', 'Zelrix', 'Imitrex Statdose', 'butanedioic acid;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide', 'SMR000469158', 'C14H21N3O2S.C4H6O4', 'MFCD00902856', 'Imigrane', 'UNII-J8BDZ68989', 'Sumatriptan SDI', 'Zecutity (TN)', 'Alsuma (TN)', 'Sumave dosepro (TN)', '3-(2-(Dimethylamino)ethyl)-N-methylindole-5-methanesulfonamide succinate (1:1)', 'SCHEMBL41674', 'Sumatriptan succinate- Bio-X', 'MLS001401405', 'MLS006011969', 'CHEMBL1201150', 'DTXSID60145966', 'Sumatriptan succinate (JAN/USP)', 'TO-303S', 'HMS2051H04', 'HMS2090G21', 'HMS2231K14', 'HMS3370G19', 'HMS3393H04', 'HMS3414A11', 'HMS3651E11', 'HMS3678A11', 'HMS3714G05', 'HMS3747O17', 'HMS3884K15', 'Pharmakon1600-01505372', 'SUMATRIPTAN SUCCINATE [MI]', 'SUMATRIPTAN SUCCINATE [JAN]', 'BCP05168', 'HY-B0121', 'AC-751', 'GW 102', 'HB1769', 'NSC760362', 'SN 308', 'SN-308', 'SUMATRIPTAN SUCCINATE [VANDF]', 'SUMATRIPTAN SUCCINATE [MART.]', '3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl-N-methylmethanesulfonamide Succinate', 'AKOS015900409', 'SUMATRIPTAN SUCCINATE [USP-RS]', 'SUMATRIPTAN SUCCINATE [WHO-DD]', 'AB07670', 'CCG-100994', 'CS-1884', 'KS-1116', 'NC00244', 'NSC 760362', '1-[3-(2-DIMETHYLAMINOETHYL)-1H-INDOL-5-YL]-N-METHYL-METHANESULFONAMIDE SUCCINATE', '3-[2-(DIMETHYLAMINO)ETHYL]-N-METHYL-1H-INDOLE-5-METHANESULFONAMIDE SUCCINATE', '103628-47-3', 'BS164422', 'SUMATRIPTAN SUCCINATE [ORANGE BOOK]', 'SUMATRIPTAN SUCCINATE [EP MONOGRAPH]', 'FT-0651836', 'FT-0674780', 'S0851', 'SUMATRIPTAN SUCCINATE [USP MONOGRAPH]', 'SW197624-3', 'D00676', 'EN300-122643', 'Sumatriptan succinate, >=98% (HPLC), solid', 'T71542', 'TREXIMET COMPONENT SUMATRIPTAN SUCCINATE', 'A800771', 'A800772', 'SR-01000763688', 'SUMATRIPTAN SUCCINATE COMPONENT OF TREXIMET', 'Q-201772', 'SR-01000763688-4', 'Q10374626', 'F0001-2411', 'Z1544404947', '3-(2-(Dimethylamino)ethyl)-N-methylindole-5-methanesulfonamide succinate', 'Sumatriptan succinate, European Pharmacopoeia (EP) Reference Standard', 'Sumatriptan succinate, United States Pharmacopeia (USP) Reference Standard', '1-(3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamidesuccinate', '1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide butanedioate', '1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide; butanedioic acid', '3-[2-(Dimethylamino)ethyl]-N-methyl -1H-indole-5-methanesulfonamide succinate', '3-[2-(DiMethylaMino)ethyl]-N-Methyl-1H-indole-5-MethanesulfonaMide,butanedioate', '3-[2-(Dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide monosuccinate', 'butanedioic acid; 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methyl-methanesulfonamide', 'butanedioic acid; 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide', 'N,N-dimethyl-2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}ethanaminium 3-carboxypropanoate', 'Sumatriptan for system suitability, European Pharmacopoeia (EP) Reference Standard', 'sumatriptan', 'Sumatriptan (succinate)', '103628-48-4']	295.135448	0.7833599999999998	positive	mcebio	pluskal_mce_1D2_N23_id
NUCLJNSWZCHRKL-UHFFFAOYSA-N	NUCLJNSWZCHRKL	NC(=O)NC(NC(N)=O)C(=O)O	NC(=O)NC(NC(N)=O)C(=O)O	Allantoic acid	['Allantoic acid', '99-16-1', 'Diureidoacetic acid', 'Acetic acid, bis[(aminocarbonyl)amino]-', '2,2-bis(carbamoylamino)acetic acid', 'Allantoicacid', 'Diureidoacetic  acid', '2,2-diureidoacetic acid', '02WGT7SHWJ', '102185-22-8', 'Bis((aminocarbonyl)amino)acetic acid', 'Bis[(aminocarbonyl)amino]acetic acid', 'acetic acid, bis((aminocarbonyl)amino)-', 'EINECS 202-735-4', 'UNII-02WGT7SHWJ', 'Oprea1_555230', 'bis(carbamoylamino)acetic acid', 'SCHEMBL483061', 'DTXSID3059187', 'CHEBI:30837', 'CS-D1349', 'HY-B1514', 'CCG-51209', 'MFCD00007949', 'AKOS015837554', 'Bis[(aminocarbonyl)amino]acetic acid #', 'BS-33442', 'DB-007241', 'NS00041382', 'Acetic acid, 2,2-bis((aminocarbonyl)amino)-', 'C00499', 'D86397', 'Q1067123', 'SR-01000640521-1', 'allantoic acid free acid', 'FT-0631519', 'Allantoic acid', 'Allantoic acid', '99-16-1']	176.054555	-2.2663	negative	mcebio	pluskal_mce_1D2_N23_id
CJCSPKMFHVPWAR-JTQLQIEISA-N	CJCSPKMFHVPWAR	CC(N)(Cc1cc(O)c(O)cc1)C(=O)O	C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O	methyldopa	"['methyldopa', '555-30-6', 'Alphamethyldopa', 'Dopamet', 'Alpha medopa', 'Methyldopa anhydrous', 'Baypresol', 'l-alpha-Methyldopa', 'Methyl dopa', 'Aldomet', 'Presolisin', 'Sedometil', 'Hyperpax', 'Medomet', 'Sembrina', 'alpha-Methyl dopa', 'Dopamethyperpax', 'Aldometil', 'Grospisk', 'Methoplain', 'Becanta', 'Dopatec', 'Hypolag', 'Medopal', 'Dopegyt', 'Methyl-L-dopa', 'L-Methyl Dopa', 'Methyldopum', 'Metildopa', 'Dopegit', 'alpha-Methyldopa', 'Medopren', 'Presinol', 'alpha-Methyl-L-dopa', 'L-(alpha-Md)', '(S)-(-)-alpha-Methyldopa', '3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE', 'Bayer 1440 L', '3-Hydroxy-alpha-methyl-L-tyrosine', 'L-alpha-Methyl DOPA', 'L-(-)-alpha-Methyldopa', 'alpha-Methyldihydroxyphenylalanine', 'Aldomin', 'l-3-(3,4-Dihydroxyphenyl)-2-methylalanine', '(-)-Methyldopa', 'alpha-Methyldopa (VAN)', 'Anhydrous methyldopa', 'L-Methyldopa', 'alpha-Methyl-L-3,4-dihydroxyphenylalanine', 'L-alpha-Methyl-3,4-dihydroxyphenylalanine', 'Lederdopa', '(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid', '(S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid', 'Methyldopa (Levorotatory)', 'Methyldopa [INN]', 'levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine', 'Methyldopa (L,-)', 'AMD', 'Methyldopa, anhydrous', 'L-(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanine', 'alpha-Methyl-beta-(3,4-dihydroxyphenyl)-L-alanine', 'CCRIS 4671', 'HSDB 218', 'L(-)-beta-(3,4-Dihydroxyphenyl)-alpha-methylalanine', 'L-(-)-alpha-Methyl-beta-(3,4-dihydroxyphenyl)alanine', 'CHEBI:61058', 'L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid', 'EINECS 209-089-2', 'UNII-M4R0H12F6M', 'MK-351', 'Methyldopa (INN)', 'METHYLDOPA SESQUIHYDRATE', 'BAYER-1440L', 'NSC 169916', 'M4R0H12F6M', '88620-56-8', 'DTXSID5023295', 'MK-351;Methyldopa', '(-)-alpha-methyldopa', 'alpha-Methyldopa sesquihydrate', 'Aldomet (TN)', 'Nr.C 2294', '(-)-.alpha.-Methyldopa', 'NSC-169916', 'NSC-760080', 'J9.247I', '41372-08-1', 'MK 351', 'Methyldopa sequihydrate', 'Aldomine', 'Methyldopa 1.5-wasser', 'Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, L-(-)-', 'MLS000028644', 'DTXCID403295', 'Methyl dopa sesquihydrate', 'NCI-C55721', 'Apo-Methyldopa', 'Mk. b51', 'Nu-Medopa', 'NSC169916', 'CCRIS 1662', 'L-.alpha.-Methyldopa', 'UNII-56LH93261Y', 'Novomedopa', 'SMR000059170', '.alpha.-Methyl-L-dopa', 'L-Tyrosine, 3-hydroxy-.alpha.-methyl-', 'Methyldopum [INN-Latin]', 'Metildopa [INN-Spanish]', '(S)-(-)-.alpha.-Methyldopa', 'Methyldopa (anhydrous)', 'METHYLDOPA (MART.)', 'METHYLDOPA (USP-RS)', 'alpha Methyldopa', 'ANHYDROUS METHYLDOPA (MART.)', 'ANHYDROUS METHYLDOPA [MART.]', '3-Hydroxy-.alpha.-methyl-L-tyrosine', 'L-Tyrosine, 3-hydroxy-alpha-methyl-', 'METHYLDOPA (EP MONOGRAPH)', '2-Methyl-3-(3,4-dihydroxyphenyl)alanine', 'CARBIDOPA IMPURITY A (EP IMPURITY)', 'CARBIDOPA IMPURITY A [EP IMPURITY]', 'METHYLDOPA (USP MONOGRAPH)', 'ALDORIL COMPONENT METHYLDOPA', 'alpha Methyl L Dopa', 'L-(-)--Methyldopa', 'METHYLDOPA COMPONENT OF ALDORIL', 'NSC 760080', 'METHYLDOPA SESQUIHYDRATE (MART.)', 'SR-01000597712', 'Amodopa', 'Medoba', 'l-a-methyldopa', 'a-methyl dopa', 'L-Tyrosine, 3-hydroxy-alpha-methyl-, sesquihydrate', 'Tyrosine, 3-hydroxy-.alpha.-methyl-', 'a-methyl-l-dopa', '3,4-Dihydroxy-2-methylphenylalanine #', 'CAS-555-30-6', 'Prestwick_732', '(-)-a-methyldopa', 'a-methyldopa (van)', 'methyldopate (ester)', '.alpha.-Methyl-L-3,4-dihydroxyphenylalanine', 'Methyldopa (Aldomet)', 'Methyldopa 250 Tab', 'alpha-Methyldopa, L-', 'L(-)-a-methylalanine', 'L-(-)-a-Methyldopa', 'Spectrum_000937', 'Tocris-0584', 'MK-351; Methyldopa', 'METHYLDOPA [MI]', 'Nu-Medopa Tab 125mg', 'Nu-Medopa Tab 250mg', 'Nu-Medopa Tab 500mg', 'L-(-)-?-Methyldopa', 'Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, L-', 'Novo-Medopa Tab 125mg', 'Novo-Medopa Tab 250mg', 'Novo-Medopa Tab 500mg', 'Prestwick0_000326', 'Prestwick1_000326', 'Prestwick2_000326', 'Prestwick3_000326', 'Spectrum2_001068', 'Spectrum3_000501', 'Spectrum4_000054', 'Spectrum5_001295', 'METHYLDOPA [HSDB]', '(-)-alpha-Methyl-3,4-dihydroxyphenylalanine', '(s)-(-)-a-methyldopa', 'L(-)-alpha-methylalanine', 'CHEMBL459', 'Epitope ID:146097', 'L-(-)- alpha-Methyldopa', 'Apo Methyldopa Tab 125mg', 'Apo Methyldopa Tab 250mg', 'Apo Methyldopa Tab 500mg', 'METHYLDOPA [WHO-DD]', 'L-(-)- alpha -Methyldopa', 'L-(a-MD)', 'Lopac0_000853', 'SCHEMBL34003', '(S)-ALPHA-METHYLDOPA', 'BSPBio_000331', 'BSPBio_002021', 'KBioGR_000547', 'KBioSS_001417', 'cid_38853', 'MLS006011978', 'BAYER 1440L', 'BIDD:GT0620', 'DivK1c_000142', 'Methyldopa 125 Tab 125mg', 'Methyldopa 500 Tab 500mg', 'SPECTRUM1500403', 'SPBio_001056', 'SPBio_002252', 'BPBio1_000365', 'GTPL5217', 'MK B51', 'BDBM48449', 'HMS500H04', 'KBio1_000142', 'KBio2_001417', 'KBio2_003985', 'KBio2_006553', 'KBio3_001521', '3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine sesquihydrate', '5-amino-2-fluorophenylboronicacid', 'C02AB01', 'methyldopate hydrochloride (ester)', 'NINDS_000142', 'HMS1569A13', 'HMS1920N09', 'HMS2090B11', 'HMS2091F04', 'HMS2096A13', 'HMS2235N11', 'HMS3262L07', 'HMS3372J14', 'HMS3411G18', 'HMS3675G18', 'HMS3713A13', 'HMS3887I15', 'MK-35', 'Pharmakon1600-01500403', 'L-(-)-a-methyl-a-methyl-Aldomin', 'HY-B0225', 'NRC 2294', 'Tox21_202610', 'Tox21_500853', 'CCG-40120', 'DL-443', 'HB1822', 'MFCD00004186', 'NSC760080', 's1642', 'a-Methyl-L-3,4-dihydroxyphenylalanine', 'AKOS015960582', 'AC-8431', 'DB00968', 'KS-1424', 'LP00853', 'SDCCGSBI-0050829.P002', 'IDI1_000142', 'NCGC00024667-01', 'NCGC00024667-02', 'NCGC00024667-03', 'NCGC00024667-05', 'NCGC00024667-06', 'NCGC00024667-07', 'NCGC00024667-08', 'NCGC00024667-09', 'NCGC00024667-10', 'NCGC00024667-11', 'NCGC00024667-13', 'NCGC00024667-21', 'NCGC00260158-01', 'NCGC00261538-01', 'AC-11671', 'AS-13052', 'L-(-)-alpha-methyl-alpha-methyl-Aldomin', 'L-a-Methyl-(3, 4-dihydroxyphenyl)alanine', 'D1817', 'EU-0100853', 'NS00007484', '3-(3,4-Dihydroxyphenyl)-?-methyl-L-alanine', 'L-3,4-DIHYDROXYPHENYL-2-METHYLALANINE', 'L-alpha-Methyl-(3, 4-dihydroxyphenyl)alanine', 'C07194', 'D08205', 'D82313', 'EN300-120685', 'AB00052043_09', 'AB01275508-01', 'AB01275508_02', 'L-3,4-DIHYDROXY-ALPHA-METHYLPHENYLALANINE', 'Q412621', 'L-(-)-3-(3,4-dihydroxyphenyl)-2-methyl-Alanine', 'Q-201392', 'SR-01000597712-1', 'SR-01000597712-3', 'W-105555', '3,4-dihydroxy-2-methylphenylalanine (ACD/Name 4.0)', '3-HYDROXY-ALPHA-METHYL-L-TYROSINE SESQUIHYDRATE', 'L-alpha-METHYL-3-(3,4)-DIHYDROXYPHENYLALANINE', '(-)-.ALPHA.-METHYL-3,4-DIHYDROXYPHENYLALANINE', 'L-.ALPHA.-METHYL-3-(3,4)-DIHYDROXYPHENYLALANINE', 'Z1508915075', '(S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoicacid', 'Methyldopa, European Pharmacopoeia (EP) Reference Standard', '(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid', '(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-2-methylpropanoate', 'L-(-)-BETA-(3,4-DIHYDROXYPHENYL)-ALPHA-METHYLALANINE', 'Methyldopa, United States Pharmacopeia (USP) Reference Standard', '2-AMINO-3-(3,4-DIHYDROXYPHENYL)-2-METHYLPROPIONIC ACID', '3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine (H-L-aMeTyr(3-OH)-OH)', 'L-2-AMINO-2-AMINO-2-METHYL-3-(3,4-DIHYDROXYPHENYL)PROPIONIC ACID SESQUIHYDRATE', 'Methyldopa for system suitability, European Pharmacopoeia (EP) Reference Standard', '27289-76-5', ""3-(3,4-Dihydroxyphenyl)-<span class='symbol'>alpha</span>-methyl-<span class='DL'>L</span>-a lanine"", ""L-(-)-AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark?-Methyldopa"", 'Medopa', 'C10H13NO4', 'Methyldopa hydrate', '(-)-3-(3,4-Dihydroxyphenyl)-2-Methyl-L-Alanine Sesqui-Hydrate', 'Methyldopa (hydrate)', 'L-(-)-α-Methyldopa (hydrate); MK-351 (hydrate)', 'methyldopa', 'Methyldopa (hydrate)', '41372-08-1']"	211.084458	-0.5372299999999997	both	mcebio	pluskal_mce_1D2_N23_id
SNRUTMWCDZHKKM-UHFFFAOYSA-N	SNRUTMWCDZHKKM	CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cc(S(N)(=O)=O)ccc2)ncc1	CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cc(S(N)(=O)=O)ccc2)ncc1	GW806742X	['GW806742X', '579515-63-2', '1-[4-[methyl-[2-[(3-Sulfamoylphenyl)amino]pyrimidin-4-Yl]amino]phenyl]-3-[4-(Trifluoromethyloxy)phenyl]urea', '3-((4-(methyl(4-(3-(4-(trifluoromethoxy)phenyl)ureido)phenyl)amino)pyrimidin-2-yl)amino)benzenesulfonamide', '1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea', '3-{4-[methyl({2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl})amino]phenyl}-1-[4-(trifluoromethoxy)phenyl]urea', 'urea deriv. 23', 'MLKL compound 1', 'BDBM5832', 'CHEMBL188381', 'GTPL9513', 'SCHEMBL4813162', 'SNRUTMWCDZHKKM-UHFFFAOYSA-N', 'HMS3303M11', 'HMS3305G22', 'BCP29591', 'EX-A1843', 'NSC756366', 'AKOS037643420', 'GW806742X?', 'NSC-756366', 'compound 23 [PMID: 15990302]', 'NCGC00242042-01', 'NCGC00242042-02', 'AC-36204', 'AS-16342', 'HY-112292', 'CS-0044745', 'GW806742X, >=98% (HPLC)', 'E73432', 'AB01092217-01', 'A899794', 'GW-806742X;GW 806742X;MLKL compound 1', '1-{4-[methyl({2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl})amino]phenyl}-3-[4-(trifluoromethoxy)phenyl]urea', '6UX', 'GW806742X (hydrochloride)', 'HY-112292A', 'MS-30693', 'CS-0146655', 'GW806742X', 'GW806742X (hydrochloride)', None]	573.140608	2.32402	both	mcebio	pluskal_mce_1D2_N23_id
UYIFTLBWAOGQBI-BZDYCCQFSA-N	UYIFTLBWAOGQBI	CC12CCC3c4c(cc(OC(=O)c5ccccc5)cc4)CCC3C1CCC2O	C[C@]12CC[C@@H]3c4c(cc(OC(=O)c5ccccc5)cc4)CC[C@H]3[C@@H]1CC[C@@H]2O	estradiol benzoate	"['estradiol benzoate', '50-50-0', 'Benovocylin', 'Oestradiol benzoate', 'Benzhormovarine', 'Benzoestrofol', 'Estradiol 3-benzoate', 'Estradiol monobenzoate', 'Benzo-Gynoestryl', 'Ovasterol-B', 'Primogyn B', 'Progynon B', 'Progynon benzoate', 'Benzofoline', 'Benztrone', 'Follidrin', 'Primogyn I', 'Eston-B', 'Oestradiol 3-benzoate', 'Oestradiol monobenzoate', 'Diffollisterol', 'Difolliculine', 'Femestrone', 'Follicormon', 'Gynecormone', 'Gynformone', 'Hidroestron', 'Hormogynon', 'Unistradiol', 'Graafina', 'Solestro', 'Ostrin', 'Dimenformon benzoate', 'Agofollin Depot', 'De graafina', 'Ovocyclin M', 'Ovocyclin-MB', 'Diogyn B', '17-beta-Estradiol 3-benzoate', 'Ovahormon benzoate', 'Ovocyclin Benzoate', 'Metroval', 'Reglovar', 'Benzo-Ginestryl', 'Estradiolo Amsa', 'Benzo-Gineostril', 'Estradioli benzoas', 'Oestradioli benzoas', 'Gynecormone Gouttes', ""Benzoate d'estradiol"", 'beta-Estradiol 3-benzoate', 'Benzoato de estradiol', 'Estradiol (benzoate)', 'Estrogin', 'Mesalin', 'Benzoic acid estradiol', '17beta-Estradiol 3-benzoate', 'Oestradiolum benzoylatum', '17beta-Estradiol monobenzoate', 'Dihydrofolliculine benzoate', 'NSC-9566', ""Benzoate d'oestradiol"", 'Estradiol-17beta 3-benzoate', 'CCRIS 281', 'ESTRADIOL, 3-BENZOATE', 'Benzestrofol', 'Benzogynestryl', 'Dimenformone', 'Folone', 'UNII-1S4CJB5ZGN', '1S4CJB5ZGN', 'NSC 9566', 'EINECS 200-043-7', 'Oestroform [BDH]', 'BRN 3107526', 'Dihydroestrin benzoate', 'Hydroxyestrin benzoate', 'Estradioli benzoas [INN-Latin]', 'DTXSID9022998', 'CHEBI:77006', 'AI3-52465', ""Benzoate d'estradiol [INN-French]"", 'Benzoestrofol difolliculin', 'Dihydrofolliculin benzoate', 'Benzoato de estradiol [INN-Spanish]', '.beta.-Estradiol benzoate', '[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate', 'EBZ', '.beta.-Estradiol 3-benzoate', '17.beta.-Estradiol benzoate', 'Estradiol-17.beta. benzoate', 'Estra-1,3,5(10)-triene-3,17beta-diol, 3-benzoate', 'MLS000028477', 'DTXCID902998', '17.beta.-Estradiol 3-benzoate', 'Estradiol-17.beta. 3-benzoate', '17.beta.-Estradiol monobenzoate', 'NSC9566', '4-09-00-00406 (Beilstein Handbook Reference)', 'Estradiol benzoate [USP:INN:BAN:JAN]', 'NCGC00021274-03', '(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl benzoate', '(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate', 'SMR000058343', 'Primogyn B oleosum', '(8R,9S,13S,14S,17S)-17-Hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoate', 'Oestraform (BDH)', 'estra-1,3,5(10)-triene-3,17beta-diol 3-benzoate', 'Oestradiolum benzoicum', 'Estradioli benzoas (INN-Latin)', ""Benzoate d'estradiol (INN-French)"", 'ESTRADIOL BENZOATE (MART.)', 'ESTRADIOL BENZOATE [MART.]', 'ESTRADIOL BENZOATE (USP-RS)', 'ESTRADIOL BENZOATE [USP-RS]', 'Benzoato de estradiol (INN-Spanish)', 'Estradiol benzoate (VAN)', 'Estradiol benzoate [INN]', '17-beta-Estradiol benzoate', 'Estradiol benzoate (USP:INN:BAN:JAN)', 'Estradiolo benzoato', 'Estradiolo benzoato [DCIT]', 'ESTRADIOL BENZOATE (EP MONOGRAPH)', 'ESTRADIOL BENZOATE (USP IMPURITY)', 'ESTRADIOL BENZOATE [EP MONOGRAPH]', 'ESTRADIOL BENZOATE [USP IMPURITY]', 'ESTRADIOL BENZOATE (USP MONOGRAPH)', 'ESTRADIOL BENZOATE [USP MONOGRAPH]', 'Estradiol-17-beta-3-benzoate', ""Benzoate d'oestradiol [French]"", '17-beta-Oestradiol 3-benzoate', '|A-Estradiol 3-benzoate', 'Benzogynoestryl', 'Difolliculin', 'Oestraform', 'Pelanin benzoate', 'Progynon-B', 'Primogyn boleosum', 'estradiol-benzoate', 'Diffolisterol,(S)', 'Estra-1,3,5(10)-triene-3,17-beta-diol, 3-benzoate', 'beta-Estradiol benzoate', 'Estra-1,3,5(10)-triene-3,17-diol (17-beta)-3-benzoate', 'ST075190', 'ss-Estradiol 3-benzoate', '.beta.-Oestradiol benzoate', '3-Benzoyloxy-17ss-estrol', 'I(2)-Estradiol 3-benzoate', 'MLS002207215', '.beta.-Oestradiol 3-benzoate', 'BIDD:ER0126', 'SCHEMBL174896', 'CHEMBL282575', 'cid_222757', 'Estradiol Benzoate Coarse Grade', 'ESTRADIOL BENZOATE [JAN]', 'BDBM56905', 'Estradiol benzoate (JP17/USP)', '17-.beta.-Oestradiol 3-benzoate', 'HMS2232P14', 'ESTRADIOL 3-BENZOATE [MI]', 'AMY22166', 'BCP09252', 'Estra-1,3,5(10)-triene-3,17-diol, (17beta)-, 3-benzoate', 'ESTRADIOL BENZOATE [WHO-DD]', 'HY-B1192', 'Tox21_110868', 'beta-Estradiol 3-benzoate, >=97%', 's4110', 'AKOS015955542', 'CCG-268370', 'CS-4780', 'DB13953', 'ESTRADIOL BENZOATE [GREEN BOOK]', 'CAS-50-50-0', 'Estradiol benzoate for system suitability', 'NCGC00021274-04', 'NCGC00021274-05', 'AS-13030', 'WLN: L E5 B666TTT&J E1 FQ OOVR', 'E0329', 'NS00001115', 'D01953', 'D97619', 'A828140', 'EN300-19631609', 'SR-01000003080', '1,5(10)-Estratriene-3,17.beta.-diol 3-benzoate', 'Q-201505', 'SR-01000003080-3', '1,3,5(10)-Estratriene-3,17.beta.-diol 3-benzoate', '3,17ss-Dihydroxy-1,3,5(10)-estratriene 3-benzoate', 'Estra-1,5(10)-triene-3,17.beta.-diol, 3-benzoate', 'Q11450699', '(17beta)Estra-1,3,5(10)triene-3,17-diol-3-benzoate', '1,3,5(10)-Oestratriene-3,17-.beta.-diol 3-benzoate', '3-Benzoyloxy-17.beta.-hydroxyestra-1,3,5(10)-triene', 'Estra-1,3,5(10)-triene-3,17.beta.-diol, 3-benzoate', '(17?)-17-Hydroxyestra-1(10),2,4-trien-3-yl benzoate', 'Estra-1,3,5(10)-triene-3,17-diol (17b)-, 3-benzoate', '(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate', 'beta-Estradiol 3-benzoate, VETRANAL(TM), analytical standard', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 3-benzoate', '17-Hydroxyestra-1(10),2,4-trien-3-yl benzoate, (17.beta.)-', 'Estradiol benzoate, European Pharmacopoeia (EP) Reference Standard', 'Estradiol benzoate, United States Pharmacopeia (USP) Reference Standard', 'Estradiol benzoate for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1S,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl benzoate', '(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoate;17beta-Estradiol benzoate; 1,3,5(10)-Estratriene-3,17b-diol 3-benzoate; 3,17b-Dihydroxy-1,3,5(10)-estratriene 3-benzoate', '[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate', '[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate', 'benzoic acid [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester', '17-estradiol 3-benzoate', 'β-Estradiol 3-benzoate; 17β-Estradiol 3-benzoate', 'estradiol benzoate', 'Estradiol benzoate', '50-50-0']"	376.203845	4.496260000000005	missing	mcebio	pluskal_mce_1D2_N23_id
IASPBORHOMBZMY-UHFFFAOYSA-N	IASPBORHOMBZMY	O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1nc2ccccc2nc1	O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1nc2ccccc2nc1	925434-55-5	['925434-55-5', 'N-(2-(3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide', 'SRT1720', 'SRT 1720', 'SRT-1720', 'SRT-1720 free base', 'DX3FHY76FZ', 'CHEMBL257991', '925434-55-5 (free base)', 'N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide', 'N-[2-[3-(1-PIPERAZINYLMETHYL)IMIDAZO[2,1-B]THIAZOL-6-YL]PHENYL]-2-QUINOXALINECARBOXAMIDE', 'N-{2-[3-(Piperazin-1-Ylmethyl)imidazo[2,1-B][1,3]thiazol-6-Yl]phenyl}quinoxaline-2-Carboxamide', 'Tafluprost enone', 'N-(2-(3-(1-Piperazinylmethyl)imidazo(2,1-b)thiazol-6-yl)phenyl)-2-quinoxalinecarboxamide', 'N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide', 'IASPBORHOMBZMY-UHFFFAOYSA-N', 'UNII-DX3FHY76FZ', 'SCHEMBL963877', 'GTPL7703', 'DTXSID00636045', 'EX-A033', 'AMY36693', 'BCP13176', 'EX-A7228', 'BDBM50228363', 'AKOS016001425', 'CS-0437', 'SB19332', 'NCGC00182052-01', 'NCGC00182052-02', 'NCGC00182052-03', 'NCGC00182052-06', 'NCGC00182052-12', 'AC-35736', 'AS-17063', 'HY-10532', 'N-(2-{3-[(Piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)quinoxaline-2-carboxamide', 'DB-079335', 'J-690391', 'Q7392863', 'SRT1720 - CAS 925434-55-5', 'F3390-0301', '2-QUINOXALINECARBOXAMIDE, N-(2-(3-(1-PIPERAZINYLMETHYL)IMIDAZO(2,1-B)THIAZOL-6-YL)PHENYL)-', '925435-64-9', 'ACT04836', 'FT-0753807', '925434-55-5', 'SRT 1720', '925434-55-5']	469.168479	2.1508200000000004	positive	mcebio	pluskal_mce_1D2_N23_id
VFCNQNZNPKRXIT-UHFFFAOYSA-N	VFCNQNZNPKRXIT	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1	Malachite green cation	"['Malachite green cation', '10309-95-2', 'Basic Green 4', 'malachite green(1+)', 'UNII-AWT9R95TV1', 'AWT9R95TV1', 'CHEBI:44107', '[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium', 'DTXSID3043784', 'Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-', 'Ammonium, (4-(p-(dimethylamino)-alpha-phenylbenzylidene)-2,5-cyclohexadien-1-ylidene)dimethyl-', 'N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium', '4-((4-(dimethylamino)phenyl)(phenyl)methylene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium', '4-{[4-(dimethylamino)phenyl](phenyl)methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium', 'N-(4-((4-(dimethylamino)phenyl)(phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium', 'Basic Green 4 oxalate', 'Malachite green (16)', 'Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, ethanedioate', 'Malachite green (quat N+)', 'SCHEMBL171205', 'CHEMBL1181633', 'DTXCID1023784', 'VFCNQNZNPKRXIT-UHFFFAOYSA-N', 'BDBM214729', 'EINECS 241-922-5', 'STL257077', 'DB03895', 'NCI60_004361', 'NS00014996', 'Bis(4-(dimethylamino)phenyl)(phenyl)methylium', 'SR-01000944592', 'SR-01000944592-1', 'Q27890431', 'Methanaminium, N-(4-((4-(dimethylamino)phenyl)-4-phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, oxalate', 'Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, ethanedioate (1:?)', 'N-(4-((4-(Dimethylamino)phenyl)(phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium', 'Chromatic malachite green', '18015-76-4', 'C.I.42000:1', '2437-29-8', 'Malachite green (oxalate)', 'Malachite Green Oxalate', '13425-25-7', 'Malachite Green oxalate salt', 'GY1H9O33VU', 'DTXSID6025513', 'Malachite Green oxalate salt (C.I. 42000)', 'Malachite Green, Oxalate', 'Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, ethanedioate, ethanedioate (2:2:1)', 'DTXCID005513', 'N-[4-[[4-(Dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-methanaminium, ethanedioate, ethanedioate(2:2:1)', 'CAS-2437-29-8', ""N,N,N',N'-Tetramethyl-4,4'-diaminotriphenylcarbenium oxalate"", 'C.I. 4200', 'UNII-GY1H9O33VU', 'Bis (N-{4-[[4-(dimethylamino)phenyl](phenyl)methylene]cyclohexa-2,5-dien-1-ylidene}-N-methylmethanaminium) trioxalate', 'EINECS 219-441-7', 'MFCD00011766', 'Oxalate Vert Malachite', 'NCGC00091944-01', 'Oxalato Verde Malaquita', 'Ossalato Verde Malachite', 'Bis((4-(4-(dimethylamino)benzhydrylidene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium) oxalate, dioxalate', 'Oxalato de verde malaquita', 'C. I. BASIC GREEN', 'CHEMBL1545634', 'AMY22393', 'Tox21_110008', 'Tox21_202521', 'MFCD00151209', 'AKOS015910564', 'Tox21_110008_1', 'NCGC00013058-01', 'NCGC00013058-02', 'NCGC00091944-02', 'NCGC00091944-03', 'NCGC00260070-01', 'MALACHITE GREEN OXALATE SALT [MI]', 'FT-0628110', 'M0497', 'H11046', 'Malachite green oxalate 100 microg/mL in Acetonitrile', 'Malachite Green oxalate, SAJ first grade, >=80.0%', 'Q27279349', 'Aniline green, Basic green 4, Diamond green B, Victoria green B', 'AMMONIUM, (4-(P-(DIMETHYLAMINO)-.ALPHA.-PHENYLBENZYLIDENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)DIMETHYL-, OXALATE (1:1), OXALATE (1:1)', 'Ammonium, (4-(p-(dimethylamino)-alpha-phenylbenzylidene)-2,5-cyclohexadien-1-ylidene)-dimethyl-, oxalate (2:1), oxalate (1:1)', 'ETHANEDIOIC ACID, ION(1-), N-(4-((4-(DIMETHYLAMINO)PHENYL)PHENYLMETHYLENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)-N-METHYLMETHANAMINIUM, ETHANEDIOATE (2:1)', 'Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, ethanedioate (2:2:1)', 'Malachite green cation', 'Malachite green (oxalate)', '2437-29-8']"	329.201225	3.903570000000003	positive	mcebio	pluskal_mce_1D2_N24_id
DXJRNQYAYGIHLF-VUBDRERZSA-N	DXJRNQYAYGIHLF	NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)O	NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O	Bradykinin (1-6)	['Bradykinin (1-6)', '23815-88-5', '(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid', 'Arg-Pro-Pro-Gly-Phe-Ser', 'SCHEMBL9796839', 'HY-P1469', 'MS-31010', 'CS-0044401', 'G12211', 'Argininyl-prolinyl-prolinyl-glycinyl-phenylalaninyl-serine', '(S)-2-((S)-2-(2-((S)-1-((S)-1-((S)-2-amino-5-guanidinopentanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetamido)-3-phenylpropanamido)-3-hydroxypropanoic acid', 'Bradykinin 1-6', 'Bradykinin (1-6)', 'Bradykinin (1-6)', '23815-88-5']	659.339109	-3.3000099999999937	positive	mcebio	pluskal_mce_1D2_N24_id
YPGCWEMNNLXISK-UHFFFAOYSA-N	YPGCWEMNNLXISK	CC(C(=O)O)c1ccccc1	CC(C(=O)O)c1ccccc1	2-Phenylpropionic acid	['2-Phenylpropionic acid', '492-37-5', '2-Phenylpropanoic acid', 'Hydratropic acid', 'DL-2-Phenylpropionic Acid', '(+/-)-2-Phenylpropionic acid', 'alpha-Methylphenylacetic acid', '2-Phenyl-propionic acid', 'alpha-Methylbenzeneacetic acid', 'Benzeneacetic acid, .alpha.-methyl-', 'Hydratropasaeure', '(+/-)-2-phenylpropanoic acid', 'ALPHA-PHENYLPROPIONIC ACID', '(+/-)-Hydratropic acid', 'MFCD00002650', '.alpha.-Methylphenylacetic acid', '.alpha.-Methylbenzeneacetic acid', '(+-)-Hydratropasaeure', '2-phenyl propionic acid', '(+-)-hydratropic acid', '2-Phenylpropionate', 'alpha-Phenylpropioic acid', '.alpha.-Phenylpropionic acid', 'CHEBI:48526', 'CH15E393A2', '(R)-(-)-Hydratropic acid', 'NSC-42872', 'NSC-245033', '2-Phenylpropionicacid', '2328-24-7', '(S)-(+)-Hydratropic acid', '(S)-2-Phenyl-propionicacid', 'UNII-CH15E393A2', 'NSC-245032', 'Benzeneacetic acid, alpha-methyl-', 'r-1-benzylglycerol', 'EINECS 207-752-0', 'alpha-Phenylpropioate', 'NSC 42872', 'Benzeneacetic acid, .alpha.-methyl-, (R)-', 'Benzeneacetic acid, .alpha.-methyl-, (S)-', 'DL-PPA', '2-phenyl propanoic acid', 'a-Methylbenzeneacetic acid', 'Propanoic acid, 2-phenyl', 'DL-?-phenylpropionic acid', 'alpha-phenyl propionic acid', 'SCHEMBL3418', '(?)-2-Phenylpropionic acid', '(RS)-2-phenylpropionic acid', '(+/-)2-phenylpropionic acid', 'racemic 2-phenylpropionic acid', '2-Phenylpropionic acid, 97%', '(rac.)-2-phenylpropionic acid', 'CHEMBL370925', '(+/-) 2-phenylpropionic acid', 'dl-.alpha.-Phenylpropionic acid', 'YPGCWEMNNLXISK-UHFFFAOYSA-', 'DTXSID80862027', 'BCP14307', 'BCP16764', 'NSC42872', 'STR03808', 'NSC245032', 'NSC245033', 's6321', 'STL164373', 'AKOS005206767', 'AC-3206', 'CS-W016324', 'HY-W015608', 'NSC 245033', 'PS-4663', 'PD099465', 'SY004963', 'SY020842', 'SY021075', 'Hydratropic acid [MeSH: hydratropic acid]', 'DB-021501', 'A9828', 'AM20040558', 'NS00006882', 'P0699', 'EN300-69310', 'SODIUM4-PYRIDINECARBOXYLATETETRAHYDRATE', 'F13477', '2-Phenylpropionic acid [MeSH: hydratropic acid]', 'racemic (+)-alpha-methyl-alpha-phenylacetic acid', 'W-106031', 'Q27121253', 'F0001-1284', 'Z756118128', 'InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)', 'MFCD00063139', 'MFCD00063140', '(?)-2-Phenylpropanoic acid', 'FT-0601502', 'FT-0601503', 'FT-0625395', '2-Phenylpropionic acid', '2-Phenylpropionic acid', '492-37-5']	150.06808	1.81999	missing	mcebio	pluskal_mce_1D2_N24_id
VEBVPUXQAPLADL-POYOOMFHSA-N	VEBVPUXQAPLADL	CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C	CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	ingenol	['ingenol', '30220-46-3', '(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one', '(+)-Ingenol', 'IC77UZI9G8', 'CHEBI:5922', '(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one', 'UNII-IC77UZI9G8', 'INGENOL [MI]', 'INGENOL [WHO-DD]', 'INGENOL, (+)-', 'SCHEMBL317087', 'CHEMBL2165402', 'SCHEMBL17691258', 'BCBcMAP01_000158', '1H-2,8A-METHANOCYCLOPENTA(A)CYCLOPROPA(E)CYCLODECEN-11-ONE, 1A,2,5,5A,6,9,10,10A-OCTAHYDRO-5,5A,6-TRIHYDROXY-4-(HYDROXYMETHYL)-1,1,7,9-TETRAMETHYL-, (1AR,2S,5R,5AR,6S,8AS,9R,10AR)-', '1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one,1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-', 's9101', 'CCG-268016', 'SMP1_000044', 'AS-75318', 'I1112', 'NS00093855', 'C09112', 'J-017834', 'Q27106930', '(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.0(1),?.0(1)?,(1)(2)]pentadeca-2,7-dien-15-one', '1aalpha,2alpha,5beta,5abeta,6beta,beta,9 alpha, 10,10aalpha-Octahydro-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1H-2,8aalpha-methano cyclopenta(a)cyclopropa(e)cyclodecen-11-one', '1H-2,8A-METHANOCYCLOPENTA(A)CYCLOPROPA(E)CYCLODECEN-11-ONE, 1A,2,5,5A,6,9,10,10A-OCTAHYDRO-5,5A,6-TRIHYDROXY-4-(HYDROXYMETHYL)-1,1,7,9-TETRAMETHYL-, (1AR-(1A.ALPHA.,2.BETA.,5.BETA.,5A.BETA.,6.BETA.,8A.ALPHA.,9.ALPHA.,10A.ALPHA.))-', '(-)-Ingenol', '(non-Isotopelabelled)Ingenol-D5', 'ACT03354', 'MFCD30486440', '1H-2,8a-ethanocyclopenta[a]yclopropa[e]yclodecen-11-ne, 1a,2,5,5a,6,9,10,10a-ctahydro-5,5a,6-rihydroxy-4-(hydroxymethyl)-1,1,7,9-etramethyl-, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-', 'ingenol', 'Ingenol', '30220-46-3']	348.193674	0.8151999999999993	both	mcebio	pluskal_mce_1D2_N24_id
VTLYEMHGPMGUOT-FXWNUWCSSA-N	VTLYEMHGPMGUOT	C=CC12CN(C)C3CC14C(=Nc1ccccc14)C1CC2C3CO1	C=C[C@@]12CN(C)[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1	Koumine	['Koumine', '1358-76-5', '1ST40270', 'AC-34232', 'Koumine', 'Koumine', '1358-76-5']	306.173213	2.5001800000000003	positive	mcebio	pluskal_mce_1D2_N24_id
ABDDQTDRAHXHOC-QMMMGPOBSA-N	ABDDQTDRAHXHOC	CNCC1OCCc2c1scc2	CNC[C@@H]1OCCc2c1scc2	Ulotaront	['Ulotaront', 'SEP-363856', 'SEP-856', '1310426-33-5', 'UNII-3K6270MG59', '3K6270MG59', '1-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine', 'SEP363856', '5H-Thieno(2,3-C)pyran-7-methanamine, 4,7-dihydro-N-methyl-, (7S)-', '(S)-1-(5,7-Dihydro-4H-thieno(2,3-C)pyran-7-yl)-N-methylmethanamine', '1-[(7S)-4,7-dihydro-5H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine', '1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine', 'ulotarontum', '1-((7S)-5,7-dihydro-4H-thieno(2,3-c)pyran-7-yl)-N-methylmethanamine', '5H-Thieno[2,3-c]pyran-7-methanamine, 4,7-dihydro-N-methyl-, (7S)-', 'UJL', 'ULOTARONT [INN]', 'ULOTARONT [USAN]', 'CHEMBL4650337', 'SCHEMBL14903737', 'GTPL10454', 'CHEBI:228346', 'SEP-363856 (parent molecule)', 'BDBM50581604', 'AKOS040738084', 'HY-136109A', 'SEP 363856', 'Ulotaront; SEP-363856 ; SEP-856', 'example 129 [WO2011069063A2]', 'CS-0119593', '(S)-1-(4,7-Dihydro-5H-thieno[2,3-c]pyran-7-yl)-N-methylmethanamine', '1310422-41-3', 'SEP-363856 (hydrochloride)', 'SEP-363856 hydrochloride', '6P8Y2467AU', '(7S)-4,7-dihydro-N-methyl-5H-thieno[2,3-c]pyran-7-methanamine hydrochloride', '(S)-1-(4,7-dihydro-5H-thieno[2,3-c]pyran-7-yl)-N-methylmethanamine hydrochloride', '1-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine;hydrochloride', '5H-Thieno(2,3-C)pyran-7-methanamine, 4,7-dihydro-N-methyl-, hydrochloride (1:1), (7S)-', '5H-Thieno[2,3-c]pyran-7-methanamine, 4,7-dihydro-N-methyl-, hydrochloride (1:1), (7S)-', 'ULOTARONT HYDROCHLORIDE', 'UNII-6P8Y2467AU', 'SEP-363856 HCl', 'SCHEMBL21273308', 'EX-A3542', 'ULOTARONT HYDROCHLORIDE [USAN]', 'AC-36558', 'MS-23218', 'SEP-363856-01', 'HY-136109', 'CS-0119592', 'SEP-856 hydrochlorideSEP-856 hydrochloride', 'A936599', '(S)-1-(5,7-Dihydro-4H-thieno(2,3-C)pyran-7-yl)-N-methylmethanamine hydrochloride', '1-[(7S)-4,7-dihydro-5H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine hydrochloride', 'SEP-856 (hydrochloride)', 'Ulotaront', 'SEP-363856 (hydrochloride)', '1310422-41-3']	183.071785	1.47188	positive	mcebio	pluskal_mce_1D2_N24_id
CSEPEVFNTFMBAE-UHFFFAOYSA-N	CSEPEVFNTFMBAE	NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1	NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1	PTUPB	['PTUPB', '1287761-01-6', '4-(5-Phenyl-3-(3-(3-(4-(trifluoromethyl)phenyl)ureido)propyl)-1H-pyrazol-1-yl)benzenesulfonamide', 'CHEMBL1766287', '1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea', '4-(5-Phenyl-3-{3-[3-(4-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide', 'SCHEMBL9938619', 'CSEPEVFNTFMBAE-UHFFFAOYSA-N', 'BDBM50342210', 'NSC762526', 'AKOS040735763', 'NSC-762526', '4-(5-Phenyl-3-[3-[3-(4-trifluoromethyl-phenyl)-ureido]-propyl]-pyrazol-1-yl)benzenesulfonamide', 'MS-29995', 'HY-122591', 'CS-0087331', 'E73434', '3-{3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl}-1-[4-(trifluoromethyl)phenyl]urea', 'PTUPB', 'PTUPB', '1287761-01-6']	543.155195	3.791730000000003	both	mcebio	pluskal_mce_1D2_N24_id
WHWWQGPCTUQCMN-QEGKHCRGSA-N	WHWWQGPCTUQCMN	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C	55916-51-3	"['55916-51-3', ""(2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", 'AKOS040759074', 'AC-34072', ""(2R,3R,4R,5R,6S)-2-(((2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-(((2'R,4S,5'R,6aR,6bS,8aS,8bS,9S,11aS,12aS,12bR)-8b-hydroxy-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,"", 'Polyphyllin VI', '55916-51-3', 'Polyphyllin VI', '55916-51-3']"	738.419042	1.5048000000000028	negative	mcebio	pluskal_mce_1D2_N24_id
SXGZJKUKBWWHRA-UHFFFAOYSA-N	SXGZJKUKBWWHRA	O=S(=O)(O)CCN1CCOCC1	O=S(=O)(O)CCN1CCOCC1	4432-31-9	['4432-31-9', '4-Morpholineethanesulfonic acid', '2-Morpholinoethanesulfonic acid', '2-(N-Morpholino)ethanesulfonic acid', 'MES', '4-Morpholinethanesulfonic acid', '2-Morpholinoethanesulphonic acid', '2-(4-Morpholinyl)ethanesulfonic acid', '2-morpholin-4-ylethanesulfonic acid', 'Morpholineethanesulfonic acid', 'MES (buffering agent)', '2-(4-morpholinyl)-1-ethanesulfonic acid', 'Morpholinoethanesulfonic acid', '2-(4-Morpholino)ethanesulfonic acid', 'Morpholino-N-ethylsulfonate', 'Ethanesulfonic acid, 2-morpholino-', '2-(morpholin-4-yl)ethanesulfonic acid', 'NSC 157116', '2-(morpholin-4-yl)ethane-1-sulfonic acid', '2-(N-Morpholino)ethansulfonsaeure', '2-(N-Morpholino)aethansulfonsaeure', 'MFCD00006181', '2GNK67Q0C4', '137796-01-1', 'CHEBI:39005', '2-(n-morpholino)ethane sulfonic acid', 'NSC-157116', '113834-12-1', '128655-00-5', '134549-01-2', '2-(N-Morpholino)ethanesulfonic acid hydrate', 'MFCD00283848', 'POTASSIUM HYDROTRIS(3-T-BUTYL-5-METHYLPYRAZOL-1-YL)BORATE, 97', 'CHEBI:39408', 'EINECS 224-632-3', 'BRN 0141319', 'UNII-2GNK67Q0C4', 'AI3-62517', '1a7t', '3-(N-Morpholino)ethane Sulfonic Acid (MES)', 'bmse000787', 'bmse000892', 'Epitope ID:158636', 'MES [MI]', 'SCHEMBL6200', 'MLS000047669', '2-morpholino-ethanesulfonic acid', 'CHEMBL1234276', 'DTXSID4063454', 'HMS2278K11', 'HMS3604O20', '2-Morpholinoethane-1-sulfonic acid', 'HY-D0858', '2(N-Morpholino)ethane sulfonic acid', 'BBL012116', 'NSC157116', 'STL069278', '2(N-Morpholino) ethane sulfonic acid', 'AKOS001483157', 'Benzyltrimethylammoniumtetrachloroiodate', 'MES-buffered saline (5X), pH 6.5', 'DB03814', 'AS-12613', 'SMR000033679', 'SY069462', '2-(n-morpholino)ethanesulfonic acid (mes)', '2-(4-morpholino)ethanesulfonic acid (MES)', '3-(N-Morpholino)ethane Sulfonic Acid; MES', 'DB-070533', 'CS-0015168', 'M0606', 'NS00019725', 'EN300-85906', 'F20304', 'MES, low moisture content, >=99% (titration)', 'A826541', 'Q209294', 'W-106203', 'Z1079084978', '2-morpholinoethanesulfonic acid hydrate;2-Morpholinoethanesulfonic acid', 'MES, free acid', '2-(4-morpholino) ethanesulfonic acid', '3-(N-Morpholino)ethane Sulfonic Acid', 'BB 0258583', 'FT-0608879', 'FT-0608880', 'FT-0660592', '4432-31-9', 'MES', '4432-31-9']	195.056529	-0.7935999999999992	both	mcebio	pluskal_mce_1D2_N24_id
CWIXCQOSULUGBT-UHFFFAOYSA-N	CWIXCQOSULUGBT	CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1	CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1	1928763-08-9	['1928763-08-9', 'ML418', 'Isopropyl (1-((5-chloro-8-hydroxyquinolin-7-yl)methyl)piperidin-4-yl)carbamate', 'Isopropyl(1-((5-chloro-8-hydroxyquinolin-7-yl)methyl)piperidin-4-yl)carbamate', 'propan-2-yl N-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]carbamate', 'ML 418', 'ml-418', 'EX-A4565', 'AKOS040742157', 'BS-45381', 'HY-122697', 'CS-0088425', 'VU0660161-1', 'E75025', 'isopropyl N-{1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl}carbamate', '1928763-08-9', 'ML418', '1928763-08-9']	377.150619	2.7472600000000007	positive	mcebio	pluskal_mce_1D2_N24_id
RPMNUQRUHXIGHK-PYXJVEIZSA-N	RPMNUQRUHXIGHK	CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Rhoifolin	['Rhoifolin', '17306-46-6', 'Rhoifoloside', 'Apigenin 7-O-neohesperidoside', 'Apigenin-7-O-rhamnoglucoside', 'Apigenin-7-Neohesperidoside', 'CHEBI:31227', 'Apigenin-7-O-neohesperidoside', 'K86F9AKS2A', 'MFCD00016773', '7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one', '7-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one', '5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside', '7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one', 'NSC-649413', 'EINECS 241-335-4', 'Rhoifolin, 90%', 'RHIOFOLEN', 'NSC 649413', 'Spectrum_001547', 'SpecPlus_000505', 'Spectrum2_001641', 'Spectrum3_001920', 'Spectrum4_001919', 'Spectrum5_000638', 'UNII-K86F9AKS2A', 'RHOIFOLIN [USP-RS]', 'BSPBio_003520', 'KBioGR_002545', 'KBioSS_002027', 'DivK1c_006601', 'SCHEMBL118911', 'SPECTRUM1504075', 'SPBio_001761', 'CHEMBL395990', 'Apigenin 7-O-beta-D-rutinoside', 'KBio1_001545', 'KBio2_002027', 'KBio2_004595', 'KBio2_007163', 'KBio3_003025', 'DTXSID10938284', 'RPMNUQRUHXIGHK-PYXJVEIZSA-N', 'HY-N0755', 'BDBM50587668', 'CCG-38761', 's9084', 'AKOS037514818', 'SDCCGMLS-0066828.P001', 'NCGC00178013-01', '1ST40167', '4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-', 'AC-34965', 'AS-74974', 'CS-0009783', 'APIGENIN 7-O-.BETA.-D-NEOHESPERIDOSIDE', 'A811485', 'Apigenin 7-O-neohesperidoside, >=99.0% (HPLC)', 'Q-100207', 'Q3429675', 'BRD-K23327891-001-02-3', 'BRD-K23327891-001-03-1', '4H-1-BENZOPYRAN-4-ONE, 7-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-', '4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]-oxy]-5-hydroxy-2-(4-hydroxyphenyl)-', '7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one', '7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', 'Rhoifolin', 'Rhoifolin', '17306-46-6']	578.163556	-2.3940799999999984	both	mcebio	pluskal_mce_1D2_O1_id
PXQATVYJKMMHAU-UHFFFAOYSA-N	PXQATVYJKMMHAU	CS(=O)(=O)c1nccc(C2(NC(=O)c3c4cnn(-c5ccc(F)cc5)c4cnc3)CC2)c1	CS(=O)(=O)c1nccc(C2(NC(=O)c3c4cnn(-c5ccc(F)cc5)c4cnc3)CC2)c1	CCR1 antagonist 8	['CCR1 antagonist 8', '1295298-26-8', 'BI-9667', 'BI 639667', 'CHEMBL4456123', '1-(4-fluorophenyl)-N-[1-(2-methylsulfonylpyridin-4-yl)cyclopropyl]pyrazolo[3,4-c]pyridine-4-carboxamide', 'SCHEMBL1670702', 'BDBM50508172', 'AKOS040741518', 'AT12181', 'MS-28195', 'BI-639667', 'HY-120588', 'CS-0078396', 'CCR1 antagonist 8', 'CCR1 antagonist 8', '1295298-26-8']	451.111439	1.94134	both	mcebio	pluskal_mce_1D2_O1_id
TVURRHSHRRELCG-UHFFFAOYSA-N	TVURRHSHRRELCG	Oc1ccc(C2CNCCc3c(Cl)c(O)c(O)cc32)cc1	Oc1ccc(C2CNCCc3c(Cl)c(O)c(O)cc32)cc1	fenoldopam	['fenoldopam', '67227-56-9', 'Fenoldopamum', 'Fenoldopamum [Latin]', 'Carlacor', 'SKF 82526', '9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol', 'INU8H2KAWG', 'UNII-INU8H2KAWG', 'Fenoldopam (INN)', 'CHEBI:5002', 'DTXSID0043896', '6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol', '1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-', 'DTXCID8023896', 'Fenoldopamum (Latin)', 'SK-82526-J', 'NCGC00015444-04', 'FENOLDOPAM [INN]', 'Fenoldopam [INN:BAN]', 'MLS001401388', 'Carlacor (TN)', 'SK&F-82526', 'CAS-67227-56-9', 'SMR000469190', 'FENOLDOPAM [MI]', 'FENOLDOPAM [VANDF]', 'Biomol-NT_000042', 'CHEMBL588', 'C07693', 'FENOLDOPAM [WHO-DD]', 'Lopac0_000556', 'SCHEMBL34250', 'GTPL939', 'cid_49659', 'BPBio1_001265', 'SCHEMBL13287212', 'BDBM60917', 'C01CA19', 'HMS2090G16', 'HMS3715H14', 'HMS3742O09', 'HY-B0735', 'Tox21_110152', 'PDSP1_001661', 'PDSP2_001645', 'AKOS015906543', 'Tox21_110152_1', 'CCG-204646', 'DB00800', 'SDCCGSBI-0050539.P002', 'NCGC00015444-03', 'NCGC00015444-05', 'NCGC00015444-06', 'NCGC00015444-07', 'NCGC00015444-17', 'NCGC00025246-02', 'NCGC00025246-03', 'SK-82526', 'FT-0641107', 'NS00014332', 'D07946', 'EN300-119508', 'AB00698256-13', 'AB00698256-15', 'AB00698256_16', 'L000254', 'Q2357007', 'BRD-A50684349-001-01-5', 'BRD-A50684349-003-01-1', '9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;mesylic acid', '1092382-99-4', '9-chloranyl-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;methanesulfonic acid', 'DB-054998', '67227-57-0', 'Fenoldopam (mesylate)', 'FENOLDOPAM MESYLATE', 'Corlopam', 'Fenoldopam methanesulfonate', 'Fenoldopam mesilate', 'Corlopam mesylate', 'SK&F 82526-J', 'Fendolopam mesylate', 'NSC-759860', '9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;methanesulfonic acid', 'HA3R0MY016', 'SK&F-82526J', '6-Chloro-2,3,4,5-tetrahydro-1-(p-hydroxyphenyl)-1H-3-benzazepine-7,8-diol methanesulfonate (salt)', 'Fenoldopam methanesulfonate;SKF-82526 mesylate', '9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol,methanesulfonic acid', '1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-, methanesulfonate (salt)', '6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol methanesulfonate', 'EINECS 266-612-7', 'Fenoldopam mesylate [USAN]', '6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol; methanesulfonic acid', 'Fenoldopam monomethanesulfonate', 'SKF 82526-J', 'UNII-HA3R0MY016', 'SKF 82526 (mesylate)', 'Fenoldopam mesylate [USAN:USP]', 'Corlopam (TN)', 'SKF-82526 mesylate', 'Fenoldopam mesylate (USP)', 'CHEMBL1026', 'SCHEMBL41213', '6-Chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(p-hydroxyphenyl)-1H-3-benzazepinium methanesulphonate', '9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol; methanesulfonic acid', 'CHEBI:5003', 'HY-B0735A', 'DTXSID00904650', 'HMS2051P09', 'HMS2230J03', 'HMS3264B10', 'HMS3371L12', 'HMS3393P09', 'HMS3885L10', 'Pharmakon1600-01505539', 'FENOLDOPAM MESYLATE [VANDF]', 'FENOLDOPAM MESILATE [MART.]', 'FENOLDOPAM MESILATE [WHO-DD]', 'FENOLDOPAM MESYLATE [USP-RS]', 'NSC759860', 's4618', 'SK&F-82526-J', 'AKOS030254549', 'Fenoldopam mesylate, >=98% (HPLC)', 'CCG-100942', 'CCG-213480', 'NC00192', 'NSC 759860', 'FENOLDOPAM METHANESULFONATE [MI]', 'FENOLDOPAM MESYLATE [ORANGE BOOK]', 'AC-32753', 'AS-57125', 'FENOLDOPAM MESYLATE [USP MONOGRAPH]', 'DB-054999', 'FT-0626401', 'C76117', 'D00613', 'EN300-120489', 'A835665', 'W-104725', 'Q27279818', 'Z2210694608', 'Fenoldopam mesylate, United States Pharmacopeia (USP) Reference Standard', '6-Chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-1H-3-benzazepine-7,8-diol mesylate', '1H-3-BENZAZEPINE-7,8-DIOL, 6-CHLORO-2,3,4,5-TETRAHYDRO-1-(4-HYDROXYPHENYL)-, METHANESULPHONATE (SALT)', '6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;methanesulfonic acid', '6-CHLORO-2,3,4,5-TETRAHYDRO-1-(P-HYDROXYPHENYL)-1H-3-BENZAZEPINE-7,8-DIOL METHANESULPHONATE (SALT)', '6-chloro-7,8-dihydroxy-1-(p-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine methane sulfonate', 'Fenoldopam methanesulfonate; SKF-82526 mesylate', 'fenoldopam', 'Fenoldopam (mesylate)', '67227-57-0']	305.081871	1.18304	positive	mcebio	pluskal_mce_1D2_O1_id
ACLUEOBQFRYTQS-UHFFFAOYSA-N	ACLUEOBQFRYTQS	CC(C)(C)C1CCc2c(C1)sc(NC(=O)c1ccco1)c2C(=O)O	CC(C)(C)C1CCc2c(C1)sc(NC(=O)c1ccco1)c2C(=O)O	CaCCinh-A01	['CaCCinh-A01', '407587-33-1', 'cacc(inh)-a01', 'C18H21NO4S', '6-(tert-Butyl)-2-(furan-2-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid', '6-tert-butyl-2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid', '6-tert-butyl-2-(furan-2-carboxaMido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid', '6-(1,1-dimethylethyl)-2-[(2-furanylcarbonyl)amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid', '6-TERT-BUTYL-2-(FURAN-2-AMIDO)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLIC ACID', 'TMEM16 Blocker I', 'CaCC(inh)-A01?', 'Oprea1_210400', 'SCHEMBL918152', 'CHEMBL4104747', 'GTPL12257', 'BCP26187', 'EX-A2900', 'AKOS003606331', 'AKOS016425010', 'CaCC(inh)-A01, TMEM16 Blocker I', 'CS-7956', '6-(1,1-Dimethylethyl)-2-[(2-furanylcarbonyl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid', 'AC-32936', 'AS-16397', 'HY-100611', 'EU-0045144', 'C75064', 'SR-01000495008', 'SR-01000495008-1', '6-(tert-Butyl)-2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid', '6-t-Butyl-2-(furan-2-carboxamido)-4,5,6,7-tetrahydrobenzo[b] thiophene-3-carboxylic', '6-(tert-butyl)-2-[(2-furylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid', 'CaCCinh-A01', 'CaCCinh-A01', '407587-33-1']	347.119129	3.8431500000000014	both	mcebio	pluskal_mce_1D2_O1_id
MBBOMCVGYCRMEA-UHFFFAOYSA-N	MBBOMCVGYCRMEA	OCCc1c[nH]c2ccccc12	OCCc1c[nH]c2ccccc12	Tryptophol	['Tryptophol', '526-55-6', 'Indole-3-ethanol', '3-(2-Hydroxyethyl)indole', '1H-Indole-3-ethanol', '2-(1H-Indol-3-yl)ethanol', '3-Indoleethanol', '3-Indolylethanol', '2-(1h-indol-3-yl)ethan-1-ol', 'Indoleethanol', 'Indole ethanol', '2-(3-Indolyl)ethanol', 'Ethanol, 2-indol-3-yl-', 'ETHANOL, 3-INDOLYL-', '1H-Indolyl-3-ethanol', 'beta-Indol-3-ylethanol', '3-(beta-Hydroxyethyl)indole', '2-(1H-Indol-3-yl)-ethanol', 'NSC 3884', 'IEA', '2-(indol-3-yl)ethanol', 'Maybridge1_002422', '.beta.-(3-Indole)ethanol', '3-(.beta.-Hydroxyethyl)indole', 'CHEBI:17890', '5809LZ7G1U', 'NSC-3884', 'MFCD00005659', 'EINECS 208-393-2', 'BRN 0125553', 'UNII-5809LZ7G1U', '3-indolethanol', 'Tryptaphol, 6', 'ZCW', '(indol-3-yl)ethanol', '2-(3-Indolylethanol', 'b-(3-Indole)ethanol', 'TRYPTOPHOL [MI]', 'beta-(3-Indole)ethanol', '3-(b-Hydroxyethyl)indole', '2-(indol-3-yl)-ethanol', 'bmse000473', '3-(2-Hydroxyethyl) Indole', '5-21-03-00061 (Beilstein Handbook Reference)', 'MLS001250154', 'DivK1c_001174', 'SCHEMBL196126', '2-(3-INDOLE)ETHANOL', 'WLN: T56 BMJ D2Q', '2-INDOLYL(3)-ETHANOL', 'CHEMBL226545', 'ISUPSL100239', 'DTXSID2060173', 'BDBM92686', 'HMS548G02', 'MBBOMCVGYCRMEA-UHFFFAOYSA-', '2-(1H-Indol-3-yl)ethanol #', 'NSC3884', '3-(2-Hydroxy-ethyl)-1H-indole', '3-(2-Hydroxyethyl)indole, 97%', 'HMS2270O23', '.BETA.-INDOLYLETHYL ALCOHOL', '3-.BETA.-HYDROXYETHYLINDOLE', 'BCP15412', '2-(3-INDOLYL)ETHYL ALCOHOL', '3-.OMEGA.-HYDROXYETHYLINDOLE', 'AM1052', 'BBL027534', 's4858', 'STL382051', '2-(1H-indol-3-yl)ethanol;Tryptophol', 'AKOS002666320', 'AC-3286', 'CCG-266289', 'CS-W010871', 'HY-W010155', 'SB14961', 'CDS1_000134', 'NCGC00247328-01', '930395-07-6', 'AS-15780', 'SMR000686021', 'SY004666', 'DB-007578', 'DB-345928', 'I0030', 'NS00014703', 'EN300-70080', 'C00955', 'T-8495', 'T-8500', 'A829187', 'AE-508/40182784', 'Q5479351', 'Z1123806416', '3-(2-Hydroxyethyl)indole, Vetec(TM) reagent grade, 97%', '08DD2DF3-02E7-44DC-9714-864651873577', 'InChI=1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2', 'FT-0600657', 'Tryptophol', '2-(1H-Indol-3-yl)ethan-1-ol', '526-55-6']	161.084064	1.2195699999999998	missing	mcebio	pluskal_mce_1D2_O1_id
WACBUPFEGWUGPB-MIUGBVLSSA-N	WACBUPFEGWUGPB	COc1c(O)cc(-c2coc3c(ccc(OC4OC(CO)C(O)C(O)C4O)c3)c2=O)cc1	COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1	20633-67-4	"['20633-67-4', 'Calycosin-7-O-beta-D-glucoside', 'Calycosin 7-O-glucoside', 'calycosin-7-O-beta-D-glucopyranoside', 'Calycosin 7-o-beta-D-glucoside', 'Calycosin-7-O-|A-D-glucoside', 'Calycosin 7-O-glucopyranoside', 'UNII-247AW3A88C', '247AW3A88C', 'Calycosin 7-beta-D-glucopyranoside', '4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(3-hydroxy-4-methoxyphenyl)-', 'CALYCOSIN 7-O-BETA-D-GLUCOPYRANOSIDE', 'CHEMBL3289608', 'CHEBI:86512', '3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', ""7,3'-Dihydroxy-4'-methoxyisoflavone-7-o-beta-D-glucoside"", ""3',7-Dihydroxy-4'-methoxyisoflavone-7-beta-D-glucopyranoside"", 'Calycosin 7-O-glucopyranoside (constituent of astragalus) [DSC]', ""Isoflavone, 3',7-dihydroxy-4'-methoxy-, 7-beta-D-glucopyranoside"", 'CALYCOSIN 7-O-BETA-D-GLUCOPYRANOSIDE (USP-RS)', 'CALYCOSIN 7-O-BETA-D-GLUCOPYRANOSIDE [USP-RS]', 'Calycosin 7-glucoside', 'Calycosin 7-O-b-D-glucoside', 'Calycosin 7-O-?-D-glucoside', ""3'-Hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucoside"", 'GLXC-13147', 'HMS3886F16', 'HY-N0520', 'CALYCOSIN-7-O-B-D-GLUCOSIDE', 'BDBM50021397', 'MFCD08061493', 's9088', 'AKOS015897094', 'CCG-269192', 'CS-3716', 'AC-34486', 'CALYCOSIN 7-O-.BETA.-D-GLUCOSIDE', 'MS-28052', '1ST157071', 'CALYCOSIN 7-.BETA.-D-GLUCOPYRANOSIDE', 'CALYCOSIN-7-O-.BETA.-D-GLUCOPYRANOSIDE', 'Q-100930', 'Q27159206', 'Calycosin 7-O-glucopyranoside (constituent of astragalus)', ""7,3'-DIHYDROXY-4'-METHOXYISOFLAVONE-7-O-.BETA.-D-GLUCOSIDE"", ""3',7-DIHYDROXY-4'-METHOXYISOFLAVONE-7-.BETA.-D-GLUCOPYRANOSIDE"", ""ISOFLAVONE, 3',7-DIHYDROXY-4'-METHOXY-, 7-.BETA.-D-GLUCOPYRANOSIDE"", '3-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside', '3-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', '3-(3-hydroxy-4-methoxyphenyl)-7-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-4h-chromen-4-one', '4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-(3-HYDROXY-4-METHOXYPHENYL)-', ""Calycosin-7-O-AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark-D-glucoside"", 'FT-0688328', 'Calycosin-7-O-β-D-glucoside', '20633-67-4', 'Calycosin-7-O-β-D-glucoside', '20633-67-4']"	446.121297	-0.9428800000000004	both	mcebio	pluskal_mce_1D2_O1_id
IVZQUWCWXYFPOQ-UHFFFAOYSA-N	IVZQUWCWXYFPOQ	Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1	Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1	874146-69-7	['874146-69-7', 'PK11007', '5-Chloro-2-((4-fluorobenzyl)sulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide', '5-CHLORO-2-[(4-FLUOROPHENYL)METHANESULFONYL]-N-(5-METHYL-1,3,4-THIADIAZOL-2-YL)PYRIMIDINE-4-CARBOXAMIDE', '5-chloro-2-[(4-fluorophenyl)methylsulfonyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide', '5-Chloro-2-[[(4-fluorophenyl)methyl]sulfonyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-pyrimidinecarboxamide', '5-chloro-2-[(4-fluorobenzyl)sulfonyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide', 'C15H11ClFN5O3S2', 'SCHEMBL18542083', 'BCP32609', 'EX-A3834', 'ZJB14669', 'MFCD07427349', 'NSC789703', 'STK912406', 'AKOS001881684', 'NSC-789703', 'AC-36378', 'BS-17764', 'PK11007?', 'HY-128784', 'CS-0106640', 'D81407', 'A934179', '874146-69-7', 'PK11007', '874146-69-7']	426.997587	2.00247	both	mcebio	pluskal_mce_1D2_O1_id
VHOZWHQPEJGPCC-AZXNYEMZSA-N	VHOZWHQPEJGPCC	CC1C2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)C(Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1c2ncccc2ccc1	C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1c2ncccc2ccc1	PRI-724	['PRI-724', 'Foscenvivint', '1422253-38-0', 'Foscenvivint [INN]', 'PRI724', '43Y934BBZ6', '(S,S)-ICG-001', '(6S,9S,9aS)-Hexahydro-2,9-dimethyl-4,7-dioxo-N-(phenylmethyl)-6-[[4-(phosphonooxy)phenyl]methyl]-8-(8-quinolinylmethyl)-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide', '[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate', '1198780-38-9', '1422253-38-0 (PRI-724)', '2H-Pyrazino(2,1-C)(1,2,4)triazine-1(6H)-carboxamide, hexahydro-2,9-dimethyl-4,7-dioxo-N-(phenylmethyl)-6-((4-(phosphonooxy)phenyl)methyl)-8-(8-quinolinylmethyl)-, (6S,9S,9aS)-', '4-(((6S,9S,9aS)-1-(Benzylcarbamoyl)-2,9-dimethyl-4,7- dioxo-8-((quinolin-8-yl)methyl)octahydro-2hpyrazino(2,1-C)(1,2,4)triazin-6-yl)methyl)phenyl dihydrogen phosphate', '4-(((6S,9S,9AS)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)octahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl)methyl)phenyl dihydrogen phosphate', '|A-catenin/CBP-IN-1', 'UNII-43Y934BBZ6', 'SCHEMBL15647716', 'EX-A3641', 'DB15034', 'AC-31548', 'HY-112045', 'CS-0042484', '4-(((6S,9S,9aS)-1-(Benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)octahydro-1H-pyrazino[2,1-c][1,2,4]triazin-6-yl)methyl)phenyl dihydrogen phosphate', '4-(((6S,9S,9AS)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)octahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl)methyl)phenyl dihydrogen phosphate@CRLF1422253-38-0', 'PRI-724', 'PRI-724', '1422253-38-0']	658.230484	2.2202399999999995	both	mcebio	pluskal_mce_1D2_O1_id
YKJYKKNCCRKFSL-RDBSUJKOSA-N	YKJYKKNCCRKFSL	COc1ccc(CC2NCC(O)C2OC(C)=O)cc1	COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1	anisomycin	['anisomycin', '22862-76-6', 'Flagecidin', '(-)-Anisomycin', '(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate', 'TCMDC-125504', 'Upjohn 204t3', '(2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate', 'NSC-76712', 'Anisomycin from Streptomyces griseolus', 'NSC76712', 'NSC 76712', '2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate', '6C74YM2NGI', '[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate', 'MLS001066392', 'C14H19NO4', 'CHEBI:338412', '(2R,3S,4S)-2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate', '1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate', 'MFCD00077650', 'SMR000471874', '(2R,3S,4S)-2-((4-Methoxyphenyl)methyl)-3,4-pyrrolidinediol 3-acetate', '(2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine', '3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R,3S,4S)-', '3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)-', '3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate,(2R,3S,4S)-', '2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine', 'ANM', 'Flagecidin;Wuningmeisu C', 'Antibiotic PA-106', 'SR-01000597397', 'GNF-Pf-4549', 'UNII-6C74YM2NGI', 'Wuningmeisu C', 'Anisomycin,streptomyces griseolus', '6185-RBK-10', '(-) Anisomycin', '2-(p-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate', 'EINECS 245-269-7', 'BRN 0020705', 'Spectrum_001534', 'ANISOMYCIN [MI]', 'AI3-50846', 'Prestwick3_000412', 'Spectrum2_000632', 'Spectrum4_000748', 'Spectrum5_001495', '2-[(4-Methoxyphenyl)methyl]-3,4-pyrrolidinediol 3-acetate', 'ANISOMYCIN, (-)-', 'CBiol_002064', 'BSPBio_000364', 'BSPBio_001436', 'KBioGR_001076', 'KBioSS_002014', '5-21-05-00523 (Beilstein Handbook Reference)', 'DivK1c_000855', 'SPECTRUM1503906', 'SPBio_000624', '(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol-3-acetate', 'BPBio1_000402', 'CHEMBL423192', 'cid_253602', 'SCHEMBL2270183', 'DTXSID5040966', 'BDBM63919', 'HMS502K17', 'KBio1_000855', 'KBio2_002014', 'KBio2_004582', 'KBio2_007150', 'NINDS_000855', 'YKJYKKNCCRKFSL-RDBSUJKOSA-N', 'Bio1_000350', 'Bio1_000839', 'Bio1_001328', 'HMS1922K06', 'HMS2096C06', 'HMS2231E05', 'HMS3267L11', 'HMS3414L17', 'HMS3678L15', 'CCG-39185', 'HB2239', 'AKOS015916532', 'CS-4981', 'DB07374', 'SDCCGMLS-0066810.P001', '3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2alpha,3alpha,4beta))-', 'IDI1_000855', 'QTL1_000009', 'NCGC00025097-02', 'NCGC00025097-03', 'NCGC00025097-04', '3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2R-(2-alpha,3-alpha,4-beta))-', 'AC-35125', 'AS-44380', 'HY-18982', 'NCI60_041689', 'AB00513833', 'A-7940', 'A927918', 'Anisomycin, Antibiotic for Culture Media Use Only', 'Q378498', 'SR-01000597397-1', 'SR-01000597397-3', 'BRD-K91370081-001-04-6', 'BRD-K91370081-001-17-8', '3, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-', 'Anisomycin from Streptomyces griseolus, >=98% (HPLC), solid', '(2R,3S,4S)-2-(4-Methoxybenzyl)-3,4-pyrrolidinediol 3-Acetate', '(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-ylacetate', '(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate', 'acetic acid [(2R,3S,4S)-4-hydroxy-2-p-anisyl-pyrrolidin-3-yl] ester', 'Rel-(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate', '[(2R,3S,4S)-2-[(4-methoxyphenyl)methyl]-4-oxidanyl-pyrrolidin-3-yl] ethanoate', '3, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, [2S-(2.alpha.,3.alpha.,4.beta.)]-', 'acetic acid [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-3-pyrrolidinyl] ester', '[[4-[2-[[(3-Ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulfonyl]carbamicacidethylester', '11023-48-6', '21497-40-5', 'NSC 147340', 'Flagecidin; Wuningmeisu C', 'anisomycin', 'Anisomycin', '22862-76-6']	265.131408	-0.01502	positive	mcebio	pluskal_mce_1D2_O1_id
SBJLJOFPWOYATP-XMMPIXPASA-N	SBJLJOFPWOYATP	CC(C)(N)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O	CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O	L-692429	"['L-692429', '145455-23-8', 'L 692429', 'L-692429 free base', '3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide', 'L-692,429', '6GM6ZN5S1Y', 'CHEMBL308716', '145455-23-8 (free base)', 'MK-0751', ""(R)-N-(1-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-3-amino-3-methylbutanamide"", 'SBJLJOFPWOYATP-XMMPIXPASA-N', 'UNII-6GM6ZN5S1Y', 'Arg-Pro-Lys-Pro-Phe-Trp-Leu', 'GTPL5868', 'L 692,429', 'SCHEMBL7417293', 'SCHEMBL18787567', 'DTXSID20163045', 'BDBM50049481', 'AKOS040733563', 'MK 0751', 'HY-10957', 'MS-29463', 'CS-0002978', 'G12817', 'Q27078402', ""(R)-N-(1-((2''-(2H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-3-amino-3-methylbutanamide"", ""3-AMINO-3-METHYL-N-((3R)-2,3,4,5-TETRAHYDRO-2-OXO-1-((2'-(2H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-1H-1-BENZAZEPIN-3-YL)BUTANAMIDE"", ""3-AMINO-3-METHYL-N-((R)-2,3,4,5-TETRAHYDRO-2-OXO-1-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-1H-1-BENZAZEPIN-3-YL)BUTANAMIDE"", ""3-Amino-3-methyl-N-{(R)-2-oxo-1-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-butyramide"", ""3-Amino-3-methyl-N-{2-oxo-1-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-butyramide"", ""3-Amino-3-methyl-N-{2-oxo-1-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-butyramide"", ""BUTANAMIDE, 3-AMINO-3-METHYL-N-((3R)-2,3,4,5-TETRAHYDRO-2-OXO-1-((2'-(2H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-1H-1-BENZAZEPIN-3-YL)-"", ""Butanamide, 3-amino-3-methyl-N-(2,3,4,5-tetrahydro-2-oxo-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-1-benzazepin-3-yl)-, (R)-"", ""Butanamide, 3-amino-3-methyl-N-(2,3,4,5-tetrahydro-2-oxo-1-((2'-(1H-tetrtazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-1-benzazepin-3-yl)-, (R)-"", 'L-692429', 'L-692429', '145455-23-8']"	509.253923	2.37523	both	mcebio	pluskal_mce_1D2_O1_id
LCDDAGSJHKEABN-MLGOLLRUSA-N	LCDDAGSJHKEABN	CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F	CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F	Evogliptin	['Evogliptin', '1222102-29-5', 'DA-1229', 'Evogliptin [INN]', 'UNII-09118300L7', 'CHEMBL1779710', 'Evogliptin (INN)', 'DA1229', '(R)-4-((R)-3-Amino-4-(2,4,5-trifluorophenyl)-butanoyl)-3-(t-butoxymethyl)-piperazin-2-one', '09118300L7', '2-Piperazinone, 4-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-3-((1,1-dimethylethoxy)methyl)-, (3R)-', '(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazin-2-one', '(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one', '2-Piperazinone, 4-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-3-[(1,1-dimethylethoxy)methyl]-, (3R)-', 'EVOGLIPTIN [WHO-DD]', 'SCHEMBL343846', 'DTXSID00153545', 'LCDDAGSJHKEABN-MLGOLLRUSA-N', 'BDBM50344779', 'DB12625', '(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one', 'HY-117985', 'CS-0068793', 'NS00072931', 'C92448', 'D11023', 'Q25103700', '(R)-4-[(R)-3-amino-4-(2,4,5-trifluorophenyl) butanoyl]-3-(t-butoxymethyl)piperazin-2-one', '(R)-4-[(R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(t-butoxymethy)piperazin-2-one', '(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one', '(R)-4-[(R)-3-amino-4-(2,4,5-trifluorophenyl) butanoyl]-3-(t-butoxymethyl)piperazine-2-one', '8VU', '1222102-51-3', 'Evogliptin (tartrate)', 'Evogliptin Tartrate', 'R14RT6A3LK', 'Evogliptin tartrate [WHO-DD]', 'UNII-R14RT6A3LK', '(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid', '2-Piperazinone, 4-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-3-((1,1-dimethylethoxy)methyl)-, (3R)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)', '2-Piperazinone, 4-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-3-[(1,1-dimethylethoxy)methyl]-, (3R)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)', 'HY-117985B', 'MS-30083', 'CS-0113505', 'DA-1229 (tartrate)', 'Evogliptin', 'Evogliptin (tartrate)', '1222102-51-3']	401.192626	1.4511899999999998	positive	mcebio	pluskal_mce_1D2_O2_id
OJKONCJPCULNOW-DYVFJYSZSA-N	OJKONCJPCULNOW	Cn1nccc1C1CCCCC1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl	Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl	DS-1971a	['DS-1971a', '1450595-86-4', 'EHV5F71MBF', 'DS-1971', '5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide', '5-Chloro-2-fluoro-4-(((1S,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl)oxy)-N-(pyrimidin-4-yl)benzenesulfonamide', '5-Chloro-2-fluoro-4-{[(1S,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide', 'UNII-EHV5F71MBF', 'CHEMBL4633566', 'SCHEMBL15464513', 'GTPL11023', 'OJKONCJPCULNOW-DYVFJYSZSA-N', 'BDBM258146', 'EX-A4272', 'AKOS040759927', 'AT26991', 'compound 6o [PMID: 32392056]', 'MS-28586', 'HY-131182', 'CS-0130195', 'US9493448, 48', 'US9493448, 122', 'US9493448, 154', '5-Chloro-2-fluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide', 'DS-1971a', 'DS-1971a', '1450595-86-4']	465.103766	2.9028600000000004	both	mcebio	pluskal_mce_1D2_O2_id
UJZOKTKSGUOCCM-NSHDSACASA-N	UJZOKTKSGUOCCM	CCCCCCCCOC(=O)C(O)CCC(=O)O	CCCCCCCCOC(=O)[C@@H](O)CCC(=O)O	1391194-64-1	['1391194-64-1', '(2S)-Octyl-alpha-hydroxyglutarate', '(S)-2-Hydroxy-pentanedioic acid 1-octyl ester', '(2S)-Octyl-|A-hydroxyglutarate', '(4S)-4-hydroxy-5-octoxy-5-oxopentanoic acid', '(2S)-Octyl-2-HG', '(2S)-Octyl-a-hydroxyglutarate', 'SCHEMBL17010716', '(2S)-Octyl-??-hydroxyglutarate', 'MFCD29045545', 'AKOS040744395', 'CS-7864', 'HY-103641A', 'MS-23668', '(S)-2-Hydroxy-pentanedioicacid1-octylester', 'G14601', '(4S)-4-HYDROXY-5-(OCTYLOXY)-5-OXOPENTANOIC ACID', '(2S)-2-Hydroxy-pentanedioic acid 1-octyl ester', '(2S)-Octyl-α-hydroxyglutarate', '1391194-64-1', '(2S)-Octyl-α-hydroxyglutarate', '1391194-64-1']	260.162374	2.1158	negative	mcebio	pluskal_mce_1D2_O2_id
KFEFLPDKISUVNR-QJEHNBJNSA-N	KFEFLPDKISUVNR	O=C(C=Cc1cc(O)c(O)cc1)OC1C(CO)OC(OCCc2cc(O)c(O)cc2)C(O)C1OC1OC(CO)C(O)C(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OCCc2cc(O)c(O)cc2)O[C@@H]1CO	Plantamajoside	['Plantamajoside', '104777-68-6', 'Y0160', 'C10485', 'Purpureaside A', '(2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate', '(E)-(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate', 'AC1NQZ35', 'Plantamoside', 'Purpureasid-A', '[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', 'C29H36O16', 'CHEBI:8256', 'DTXSID301317348', 'HY-N0031', 'MFCD20527298', 's9077', 'AKOS030632861', 'CCG-270318', 'AS-82298', 'CS-0007099', 'Q-100957', 'Q27108018', '(E)-(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl3-(3,4-dihydroxyphenyl)acrylate', '(E)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-', '[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', '2-(3,4-Dihydroxyphenyl)ethyl 4-O-[3-(3,4-dihydroxyphenyl)propenoyl]-3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside', 'Plantamajoside', 'Plantamajoside', '104777-68-6']	640.200335	-4.00255999999999	negative	mcebio	pluskal_mce_1D2_O2_id
DOAKLVKFURWEDJ-RWDRXURGSA-N	DOAKLVKFURWEDJ	CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(=O)O)C(=O)NC(CC(=O)c2ccccc2N)C(=O)OC1C	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C	DAPTOMYCIN	['DAPTOMYCIN', 'Cubicin', '103060-53-3', 'Dapcin', 'CHEBI:600103', 'LY146032', 'N-decanoyl-L-tryptophyl-L-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-L-alpha-asparagine', 'LY 146032', 'MFCD08282794', '(2S)-daptomycin', 'SCHEMBL28102', 'CHEMBL387675', 'GTPL10904', 'N-decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine 1.13-3.4-lactone', 'N-decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine epsilon(1)-lactone', 'AKOS005146218', 'SR-01000872587', 'Q-200927', 'SR-01000872587-1', 'Q63413234', '(3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-Aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2S)Daptomycin', 'N-decanoyl-L-tryptophyl-L-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-ox', 'Cidecin', 'Daptomicina', 'Daptomycine', 'Daptomycinum', 'DAPZURA RT', 'LY-164032', 'DAPTOMYCIN', 'Daptomycin', '103060-53-3']	1619.710366	-6.54024999999998	missing	mcebio	pluskal_mce_1D2_O2_id
ZVGQOQHAMHMMNE-BIBIXIOVSA-N	ZVGQOQHAMHMMNE	COC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CCC32)C1	CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1	Pregnenolone methyl ether	['Pregnenolone methyl ether', '511-26-2', 'MAP4343', 'Pregnenolone 3-methyl ether', 'MAP-4343', 'NSC-31617', 'Pregnenolone methyl ether [MI]', 'TU767RK7YN', 'L-542856-0', '1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone', '1-[(3S,8S,9S,10R,13R,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11, 12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone', 'UNII-TU767RK7YN', '3beta-Methoxy-5-pregnen-20-one', 'Pregn-5-en-20-one, 3-methoxy-, (3beta)-', 'SCHEMBL2513673', 'DTXSID901304765', '3.BETA.-METHOXYPREGNENOLONE', '1-[(1S,3aS,3bS,7S,9aR,9bS,11aS)-7-methoxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one', 'NSC31617', '(3beta)-3-Methoxypregn-5-en-20-one', 'Pregn-5-en-20-one, 3.beta.-methoxy-', 'MS-24973', '3.BETA.-METHOXY-5-PREGNEN-20-ONE', 'HY-107116', 'CS-0027351', 'G60894', 'Pregn-5-en-20-one, 3-methoxy-, (3.beta.)-', 'Q27290371', 'L 542856-0', 'Pregnenolone methyl ether', 'MAP4343', '511-26-2']	330.25588	5.169400000000006	missing	mcebio	pluskal_mce_1D2_O2_id
QUOGESRFPZDMMT-YFKPBYRVSA-N	QUOGESRFPZDMMT	NC(N)=NCCCCC(N)C(=O)O	NC(N)=NCCCC[C@H](N)C(=O)O	L-Homoarginine	['L-Homoarginine', 'homoarginine', '156-86-5', 'H-HoArg-OH', 'homo-l-arginine', 'L-Lysine, N6-(aminoiminomethyl)-', 'H-HomoArg-OH', 'n6-amidino-lysine', '(S)-2-Amino-6-guanidinohexanoic acid', 'L-N(sup 6)-Amidinolysine', 'N6-amidino-L-Lysine', 'N6-(Aminoiminomethyl)-L-lysine', 'L-Lysine, N(sup 6)-(aminoiminomethyl)-', 'LYSINE, N(sup 6)-AMIDINO-, L-', 'CHEMBL589752', 'JF751CK38I', 'CHEBI:27747', '(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid', 'Homoarginine, L-', 'NSC 27429', 'N6-carbamimidoyl-L-lysine', 'UNII-JF751CK38I', 'h-Homoarginine', 'MFCD00237108', 'NSC-27429', 'NSC-88868', 'HRG', 'L-HomoArg-OH', 'L-Lysine, N(6)-(aminoiminomethyl)-', 'L-N(6)-amidinolysine', 'bmse000745', 'SCHEMBL43287', 'LYSINE, N6-AMIDINO-', 'N~6~-carbamimidoyl-L-lysine', 'SCHEMBL21802133', 'DTXSID70926980', 'LYSINE, N6-AMIDINO-, L-', 'AMY22584', 'AC2507', 'BDBM50309588', 's6109', 'AKOS006282043', 'AKOS015894481', 'CS-W008385', 'DB03974', 'HY-W008385', '13094-78-5', 'DS-15039', 'L-Lysine, N6-(aminoiminomethyl)- (9CI)', '(2S)-2-amino-6-carbamimidamidohexanoic acid', 'NS00068514', 'C01924', 'A809778', 'Q-201303', '(S)-2-Amino-6-guanidinohexanoic acid (H-L-hArg-OH)', 'Q57828472', 'N~6~-Carbamimidoyllysine', '1483-01-8', 'H-HomoArg-OH.HCl', 'L-Homoarginine hydrochloride', 'L-HOMOARGININE HCL', '(S)-2-Amino-6-guanidinohexanoic acid hydrochloride', 'L(+)-Homoarginine hydrochloride', '(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;hydrochloride', 'MFCD00012622', 'C7H17ClN4O2', 'NSC 145416', 'N6- (aminoiminomethyl)-L-Lysine', 'L-Homoarginine - Hydrochloride', 'SCHEMBL7101494', 'L--Amino--guanidinohexanoic acid', 'DTXSID201342617', 'AMY14323', 's5431', 'AKOS015924239', 'AM82551', 'CCG-266757', 'CS-W013056', 'HY-W012340', 'AC-22370', 'AS-12991', 'H1172', 'N6-(Aminoiminomethyl)-L-lysine Hydrochloride', 'H-2600', 'N6-(Aminoiminomethyl)-L-lysine Monohydrochloride', 'L-Lysine, N6-(aminoiminomethyl)-, hydrochloride (1:1)', 'L-Homoarginine', 'H-HomoArg-OH.HCl', '1483-01-8']	188.127326	-1.1579999999999988	both	mcebio	pluskal_mce_1D2_O2_id
KKSDGJDHHZEWEP-SNAWJCMRSA-N	KKSDGJDHHZEWEP	O=C(O)C=Cc1cc(O)ccc1	O=C(O)/C=C/c1cc(O)ccc1	3-Hydroxycinnamic acid	"['3-Hydroxycinnamic acid', '14755-02-3', '588-30-7', 'M-COUMARIC ACID', '3-Coumaric acid', 'm-Hydroxycinnamic acid', '(E)-3-(3-Hydroxyphenyl)acrylic acid', 'trans-3-Hydroxycinnamic acid', '3-(3-Hydroxyphenyl)acrylic acid', 'trans-m-Coumaric Acid', 'trans-3-Hydroxycinnamate', 'Cinnamic acid, m-hydroxy-', '(2E)-3-(3-hydroxyphenyl)acrylic acid', '2-propenoic acid, 3-(3-hydroxyphenyl)-, (2E)-', '(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid', 'trans-3-coumaric acid', ""3'-Hydroxycinnamic acid"", '(E)-3-(3-hydroxyphenyl)prop-2-enoic acid', '2-Propenoic acid, 3-(3-hydroxyphenyl)-', '3-(3-hydroxyphenyl)prop-2-enoic acid', 'KWJ2DDJ34H', '(E)-3-(3-Hydroxyphenyl)-2-propenoic acid', '(2E)-3-(3-Hydroxyphenyl)-2-propenoic acid', 'MFCD00004390', 'CHEBI:32357', 'NSC 28956', 'NSC 50308', 'NSC-28956', 'NSC-50308', '2-Propenoic acid, 3-(3-hydroxyphenyl)-, (E)-', 'CHEMBL98521', '3-(3-Hydroxyphenyl)acrylsaeure', '3-(3-hydroxyphenyl)-2-propenoic acid', 'm-Coumarate', 'HYDROXYCINNAMIC ACID, TRANS-3-', '3-hydroxycinnamate', '(E)-m-Coumaric acid', '(2E)-3-(3-hydroxyphenyl)prop-2-enoate', '3-(3-hydroxyphenyl)acrylate', '3-(3-hydroxyphenyl)prop-2-enoate', 'trans-m-Cumaric Acid', 'UNII-KWJ2DDJ34H', 'm-Hydroxycinnamate', 'm-hydroxy-Cinnamate', 'EINECS 209-615-0', ""3'-Hydroxycinnamate"", 'm-hydroxy-Cinnamic acid', 'AI3-32389', 'bmse000093', 'Cinnamic acid, 3-hydroxy-', 'SCHEMBL442408', 'CHEBI:47925', 'DTXSID001336224', '3-(3-hydroxyphenyl)-2-Propenoate', 'AMY14568', 'NSC28956', 'NSC50308', 'm-Coumaric acid, analytical standard', 'trans-3-Hydroxycinnamic acid, 99%', 'BBL013143', 'BDBM50146456', 's5586', 'STK400397', 'AKOS000146568', 'CCG-266308', '(E)-3-(3-hydroxyphenyl)-acrylic acid', '(E)-3-(3-hydroxy-phenyl)-acrylic acid', '(E)-3-(3-hydroxyphenyl)-2-propenoate', '(2E)-3-(3-hydroxyphenyl)-2-propenoate', '1ST40362', 'AC-16619', 'AS-12450', 'LS-13594', 'HY-113357', 'CS-0062284', 'NS00076981', 'EN300-103182', 'EN300-345689', 'F15419', 'G60884', 'A808663', 'A832036', 'J-501891', 'Q6712039', 'Z247613734', '(E)-3-(3-hydroxyphenyl)prop-2-enoic acid;m-Coumaric acid', '358818FD-674F-4656-96AF-40F17C30F2EE', 'InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4', 'meta-coumaric acid', 'ACT02256', 'ALBB-006261', '2-Propenoicacid,3-(3-hydroxyphenyl)-', 'BB 0256480', '3-Hydroxycinnamic acid', '(E)-m-Coumaric acid', '14755-02-3']"	164.047344	0.97288	missing	mcebio	pluskal_mce_1D2_O2_id
CZFFBEXEKNGXKS-UHFFFAOYSA-N	CZFFBEXEKNGXKS	Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1	Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1	Raltegravir	['Raltegravir', '518048-05-0', 'Isentress', 'MK-0518', 'Raltegravir (MK-0518)', 'MK0518', 'raltegravirum', 'Raltegravir (INN)', 'UNII-22VKV8053U', 'MK 0518', 'DTXSID2048660', 'N-(2-(4-((4-fluorobenzyl)carbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'HSDB 8124', '22VKV8053U', 'N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'DTXCID5028586', 'CHEBI:82960', '518048-05-0 (free)', '4-Pyrimidinecarboxamide, N-((4-fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-', 'N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'NCGC00184997-01', 'RALTEGRAVIR [INN]', 'RALTEGRAVIR (MART.)', 'RALTEGRAVIR [MART.]', 'Isentress(TM)', 'N-(4-FLUOROBENZYL)-5-HYDROXY-1-METHYL-2-(1-METHYL-1-(((5-METHYL-1,3,4-OXADIAZOL-2-YL)CARBONYL)AMINO)ETHYL)-6-OXO-1,6-DIHYDROPYRIMIDINE-4-CARBOXAMIDE', 'N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'CAS-518048-05-0', 'Raltegravir [USAN:INN]', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'RLT', 'Raltegravir- Bio-X', 'RALTEGRAVIR [MI]', 'N-[1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'Raltegravir; MK-0518', 'K-0518', 'RALTEGRAVIR [VANDF]', 'hydropyrimidine-4-carboxamide', 'SCHEMBL51817', 'RALTEGRAVIR [WHO-DD]', 'MLS006011985', 'SCHEMBL996804', 'RALTEGRAVIR [EMA EPAR]', 'CHEMBL254316', 'SCHEMBL2112870', 'BDBM25351', 'GTPL11571', 'J05AX08', 'CZFFBEXEKNGXKS-UHFFFAOYSA-N', 'BCPP000093', 'HMS3655B09', 'BCP01394', 'EX-A2147', 'Tox21_113019', 'MFCD10698872', 'NSC762522', 's2005', 'AKOS015902444', 'AKOS025149884', 'AKOS032960305', 'Tox21_113019_1', 'AC-5261', 'CCG-269170', 'DB06817', 'NSC-762522', 'PB13312', 'SB20935', 'NCGC00274066-01', 'NCGC00274066-05', 'AS-16992', 'BR164312', 'HY-10353', 'SMR003601806', 'FT-0649660', 'NS00015450', 'SW220138-1', 'A25486', 'D06676', 'EN300-120882', 'yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'AB01566833_01', 'A828788', 'Q421552', 'BRD-K05658747-237-01-1', '[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-', 'N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-', 'Z1532717445', '(Z)-N-(2-(4-(((4-Fluorophenyl)(methyl)amino)(hydroxy)methylene)-1-methyl-5,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'MK-0518;N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxamide Potassium Salt', 'N-(2-(4-(4-fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1, 6-dihydropyrimidin-2-yl)propan-2-yl) -5-methyl-1,3,4-oxadiazole-2- carboxamide', 'N-(2-(4-(4-FLUOROBENZYLCARBAMOYL)-5-HYDROXY-1-METHYL-6-OXO-1,6- DIHYDROPYRIMIDIN-2-YL)PROPAN-2-YL)-5-METHYL-1,3,4-OXADIAZOLE-2-CARBOXAMIDE', 'N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-OH-1-Me-6-oxo-pyrimidin-2-yl)propan-2-yl)-5-Me-1,3,4-oxadiazole-2-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di', 'N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'N-(4-Fluorobenzyl)-5-Hydroxy-1-Methyl-2-(1-Methyl-1-{[(5-Methyl-1,3,4-Oxadiazol-2-Yl)carbonyl]amino}ethyl)-6-Oxo-1,6-Dihydropyrimidine-4-Carboxamide', 'Raltegravir - MK-0518', 'MK-0518;MK 0518;MK0518', '871038-72-1', 'Raltegravir (potassium salt)', 'Raltegravir potassium', 'Raltegravir Potassium Salt', 'MK0518 POTASSIUM', 'MK-0518 POTASSIUM', 'Raltegravir monopotassium salt', 'potassium 4-((4-fluorobenzyl)carbamoyl)-1-methyl-2-(2-(5-methyl-1,3,4-oxadiazole-2-carboxamido)propan-2-yl)-6-oxo-1,6-dihydropyrimidin-5-olate', 'Raltegravir (potassium)', 'Raltegravir ( K salt) API', '871038-72-1 (potassium)', '43Y000U234', 'potassium;4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-olate', '4-Pyrimidinecarboxamide, N-((4-fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-, monopotassium salt', 'potassium 4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-olate', 'Raltegravir potassium [USAN]', 'Isentress hd', 'Isentress (TN)', 'Raltegravir potassium [USAN:JAN]', 'UNII-43Y000U234', 'Potassium 4-((4-fluorobenzyl)carbamoyl)-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-1,6-dihydropyrimidin-5-olate', 'Potassium 4-[(4-fluorobenzyl)carbamoyl]-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-1,6-dihydropyrimidin-5-olate', 'MK 0518 potassium salt', 'Raltegravir potassium- Bio-X', 'CHEMBL518520', 'SCHEMBL15939218', 'AMY3328', 'BCPP000092', 'DTXSID501007339', 'Raltegravir potassium (JAN/USAN)', 'RALTEGRAVIR POTASSIUM [JAN]', 'BCP01757', 'BDBM50480673', 'HY-10353A', 'MFCD12031642', 'MK-518', 'RALTEGRAVIR POTASSIUM [MART.]', 'AKOS015896594', 'RALTEGRAVIR POTASSIUM [USP-RS]', 'RALTEGRAVIR POTASSIUM [WHO-DD]', 'AC-2062', 'CCG-269568', 'CS-3263', 'AS-19171', 'BR164314', 'N-((4-Fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-4-pyrimidinecarboxamide monopotassium salt', 'RALTEGRAVIR MONOPOTASSIUM SALT [MI]', 'RALTEGRAVIR POTASSIUM [ORANGE BOOK]', 'RALTEGRAVIR POTASSIUM [EP MONOGRAPH]', 'FT-0649661', 'RALTEGRAVIR POTASSIUM [USP MONOGRAPH]', 'EC-000.2353', 'D07133', 'DUTREBIS COMPONENT RALTEGRAVIR POTASSIUM', 'AB01274746-01', 'RALTEGRAVIR POTASSIUM COMPONENT OF DUTREBIS', 'Q-201657', 'Q27258678', 'Potassium 4-[{[(4-fluorophenyl)methyl]imino}(hydroxy)methyl]-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-olate', 'MK 0518 (potassium salt)', 'Raltegravir', 'Raltegravir (potassium salt)', '871038-72-1']	444.155746	1.0754499999999994	both	mcebio	pluskal_mce_1D2_O2_id
NBFQYHKHPBMJJV-UHFFFAOYSA-N	NBFQYHKHPBMJJV	CCCOC(=O)c1ccc(N)cc1	CCCOC(=O)c1ccc(N)cc1	Risocaine	['Risocaine', 'Propyl 4-aminobenzoate', '94-12-2', 'Propyl p-aminobenzoate', 'Propaesin', 'Propazyl', 'Propesine', 'Propylcain', 'Raythesin', 'Keloform P', '4-(Propoxycarbonyl)aniline', 'Propesin', '4-aminobenzoic acid n-propyl ester', 'n-Propyl 4-aminobenzoate', 'Benzoic acid, 4-amino-, propyl ester', 'NSC-23516', 'Benzoic acid, p-amino-, propyl ester', 'P-AMINOBENZOIC ACID, PROPYL ESTER', 'Propyl aminobenzoate', 'Propylcain; Raythesin', 'Propyl-p-aminobenzoate', 'Oxabiotic, component of', 'n-Propyl p-aminobenzoate', 'MFCD00017111', '5CQ88I59ZI', 'DTXSID3046299', 'NSC23516', 'Risocaine (USAN)', 'NCGC00160681-01', 'RISOCAINE [USAN]', 'DTXCID1026299', 'Risocainum', 'Risocaina', 'Benzoic acid,4-amino-,propyl ester', 'Risocaine [USAN:INN]', 'Risocainum [INN-Latin]', '4-Aminobenzoic Acid Propyl Ester', 'Risocaina [INN-Spanish]', 'CAS-94-12-2', 'p-Aminobenzoic acid propyl ester', 'HSDB 2198', 'Propyl-p-amino benzoate', 'EINECS 202-306-1', 'NSC 23516', 'BRN 1211203', 'UNII-5CQ88I59ZI', 'AI3-02759', 'RISOCAINE [INN]', 'RISOCAINE [HSDB]', 'n-Propyl-4-aminobenzoate', 'WLN: ZR DVO3', 'p-Aminobenzoesaurepropylester', 'Oprea1_851203', 'SCHEMBL118038', 'CHEMBL2107010', 'HY-B1755', 'Tox21_111984', 'STK260141', 'AKOS000120842', 'Tox21_111984_1', 'PS-6053', 'NCGC00160681-03', 'PARA-AMINOBENZOIC ACID PROPYL ESTER', '1ST163568', 'DB-057472', 'A0274', 'CS-0013782', 'NS00040091', 'D05735', 'D88238', 'SR-01000944537', 'Q7336329', 'SR-01000944537-1', 'ethyl?4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enecarboxylate', '71735-15-4', 'InChI=1/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H', '4-Aminobenzoic acid propyl', 'FT-0617561', 'Risocaine', 'Risocaine', '94-12-2']	179.094629	1.40028	missing	mcebio	pluskal_mce_1D2_O2_id
VOXZDWNPVJITMN-SFFUCWETSA-N	VOXZDWNPVJITMN	CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2O	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1CC[C@H]2O	17alpha-Estradiol	['17alpha-Estradiol', '57-91-0', 'alpha-Estradiol', 'Alfatradiol', 'Epiestradiol', '17-alpha-Estradiol', '17a-estradiol', '3,17-Dihydroxyestratriene', 'Estradiol-17alpha', 'Epiestrol', '17.alpha.-Estradiol', '17-Epiestradiol', 'Alfatradiol [INN]', 'Estra-1,3,5(10)-triene-3,17alpha-diol', '(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', '17alpha estradiol', 'NSC 20293', 'Estradiol, .alpha.-', '17.alpha.-Oestradiol', 'Oestradiol-17.alpha.', '.alpha.-Estradiol', 'Estradiol 17-.alpha.', 'Estradiol, 17.alpha.-', '(17alpha)-estra-1,3,5(10)-triene-3,17-diol', 'DTXSID8022377', 'CHEBI:17160', '3VQ38D63M7', 'Alfatradiol (INN)', '(8R,9S,13S,14S,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'Estra-1,3,5(10)-triene-3,17.alpha.-diol', '17-alpha-Estradiol 100 microg/mL in Acetonitrile', 'DTXCID702377', 'C18H24O2', '17?-Estradiol', 'a-Estradiol', 'Estra-1,3,5(10)-triene-3,17-diol, (17.alpha.)-', 'CAS-57-91-0', 'Estra-1,3,5(10)-triene-3,17alpha-diol (17alpha-Estradiol; 17-epi-Estradiol)', '(1S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol', 'Oestradiol-17alpha', 'Oestradiol-17-alpha', '3,3,5(10)-triene', 'NSC20293', 'UNII-3VQ38D63M7', 'CCRIS 7203', 'MFCD00064144', 'alpha -Estradiol', '17a-Oestradiol', '1,3,5-Estratriene-3,17.alpha.-diol', '17-epi-Estradiol', 'I+/--Astradiol', '17 alpha-estradiol', 'EINECS 200-354-8', 'Estra-1,3,5(10)-triene-3,17-diol, (17a)-', 'Alphaestradiol powder', '1,3,5-Estratriene-3,17-alpha-diol', '17alpha-E2', 'Estradiol, 17alpha-', 'BRN 2698044', 'Oestra-1,3,5(10)-triene-3,17.alpha.-diol', '3,17.alpha.-Dihydroxyestra-1,3,5(10)-triene', 'alpha-Estradiol, 98%', '3,17.alpha.-Dihydroxyoestra-1,3,5(10)-triene', 'ESTRADIOL, ALPHA-', 'Oestra-1,3,5(10)-triene-3,17alpha-diol', 'UPCMLD-DP131', '3,17alpha-Dihydroxyestra-1,3,5(10)-triene', '3,17alpha-Dihydroxyoestra-1,3,5(10)-triene', '3,17-alpha-Dihydroxyoestra-1,3,5(10)-triene', 'ALFATRADIOL [MART.]', 'Ethinyl Estradiol Impurity L', 'KBioGR_002281', 'KBioSS_002282', '4-06-00-06611 (Beilstein Handbook Reference)', 'BIDD:ER0163', 'SCHEMBL121568', 'CHEMBL286452', '.ALPHA.-ESTRADIOL [MI]', 'UPCMLD-DP131:001', 'BDBM20624', 'GTPL12600', 'HY-B0141A', 'KBio2_002281', 'KBio2_004849', 'KBio2_007417', 'KBio3_002761', 'MITO-4509', '17A-ESTRADIOL [WHO-DD]', 'ABP-150', 'cMAP_000011', '1,3,5-Estratriene-3,17a-diol', 'Tox21_201262', 'Tox21_303644', 'HB2493', 'LMST02010029', 's5910', '1,5-Estratriene-3,17.alpha.-diol', 'AKOS024457306', 'AC-2168', 'GS-5672', 'MX-4509', 'NCGC00161666-01', 'NCGC00161666-02', 'NCGC00161666-03', 'NCGC00161666-04', 'NCGC00256569-01', 'NCGC00258814-01', 'alpha-Estradiol, powder, >=98% (TLC)', 'Estra-1,3,5(10)-triene-3,17a-diol', 'Oestra-1,3,5(10)-triene-3,17a-diol', '1,3,5(10)-Estratriene-3,17alpha-diol', '3,17a-Dihydroxyestra-1,3,5(10)-triene', '3,17a-Dihydroxyoestra-1,3,5(10)-triene', 'CS-0014231', 'E0919', 'Estra-1,5(10)-triene-3,17.alpha.-diol', 'NS00075580', 'Oestra-1,5(10)-triene-3,17.alpha.-diol', '3,17alpha-Dihydroxy-1,3,5(10)-estratriene', 'C02537', 'D07121', 'H10403', 'ETHINYLESTRADIOL IMPURITY L [EP IMPURITY]', '13b-Methyl-1,3,5(10)-gonatriene-3,17a-diol', 'alpha-Estradiol, VETRANAL(TM), analytical standard', 'Q4721888', 'WLN: L E5 B666TTT&J E1 FQ OQ 17-ALPHA', '13beta-methyl-1,3,5(10)-gonatrien-3,17alpha-diol', 'Estra-1,5(10)-triene-3,17-diol, (17.alpha.)-', 'ESTRADIOL HEMIHYDRATE IMPURITY B [EP IMPURITY]', 'Estra-1,3,5(10)-triene-3,17-diol, (17-alpha)-', '23E54080-77C2-4457-A388-FCBCE0B68C38', '17alpha-Estradiol (17-epi-Estradiol; Estra-1,3,5(10)-triene-3,17alpha-diol)', 'Alfatradiol;Epiestradiol;Epiestrol', '(17?)-Estra-1,3,5(10)-triene-3,17-diol', 'Alfatradiol; Epiestradiol; Epiestrol', '17alpha-Estradiol', 'Alpha-Estradiol', '57-91-0']	272.17763	3.037370000000001	missing	mcebio	pluskal_mce_1D2_O3_id
YEHCICAEULNIGD-MZMPZRCHSA-N	YEHCICAEULNIGD	CCCN1CC(CSC)CC2c3c4c(c[nH]c4ccc3)CC21	CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21	pergolide	['pergolide', '66104-22-1', 'Pergolida', 'Pergolidum', 'Pergolidum [INN-Latin]', 'Pergolida [INN-Spanish]', 'Pergolide (INN)', 'UNII-24MJ822NZ9', 'CHEBI:63617', '24MJ822NZ9', 'Permax (TN)', 'CHEMBL531', '8beta-[(Methylthio)methyl]-6-propylergoline', 'DTXSID2023438', '(8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline', '(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline', 'Ergoline, 8-((methylthio)methyl)-6-propyl-, (8beta)-', 'LY 141B', 'PERGOLIDE [INN]', 'Pergolidum (INN-Latin)', 'Pergolida (INN-Spanish)', 'Pergolide [INN:BAN]', 'D-8beta-((Methylthio)methyl)-6-propylergoline', 'CHEMBL1275', '(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene', 'NCGC00017366-04', '(8beta)-8-((methylsulfanyl)methyl)-6-propylergoline', 'TNP00315', 'SR-01000721840', 'Spectrum_001647', 'PERGOLIDE [MI]', 'Prestwick0_000295', 'Prestwick1_000295', 'Prestwick2_000295', 'Prestwick3_000295', 'Spectrum2_001970', 'Spectrum3_001588', 'Spectrum4_000835', 'Spectrum5_001649', 'PERGOLIDE [VANDF]', 'Biomol-NT_000025', 'GTPL48', 'PERGOLIDE [WHO-DD]', '(8beta)-8-[(methylthio)methyl]-6-propylergoline', 'Lopac0_000984', 'SCHEMBL26921', 'BSPBio_000230', 'BSPBio_003156', 'KBioGR_001409', 'KBioSS_002127', 'cid_47811', 'BIDD:GT0177', 'DivK1c_000442', 'SPBio_002099', 'SPBio_002449', 'BPBio1_000254', 'BPBio1_001211', 'DTXCID203438', 'KBio1_000442', 'KBio2_002127', 'KBio2_004695', 'KBio2_007263', 'KBio3_002656', 'N04BC02', 'NINDS_000442', 'YEHCICAEULNIGD-MZMPZRCHSA-N', 'HMS2089C18', 'BCP18331', 'BDBM50017543', 'BDBM50028421', 'AKOS040744817', 'CCG-205064', 'DB01186', 'SDCCGSBI-0050957.P004', 'IDI1_000442', 'NCGC00017366-02', 'NCGC00017366-03', 'NCGC00017366-05', 'NCGC00017366-06', 'NCGC00017366-10', 'NCGC00017366-13', 'NCGC00142538-01', 'NCGC00142538-02', 'NCGC00142538-03', '(6aR,9R,10aR)-9-(Methylthiomethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline', 'HY-13720', 'SBI-0050957.P003', '[2-(1H-Indol-4-yl)-ethyl]-methyl-amine', 'CS-0007749', 'NS00098765', 'P2200', 'C07425', 'D08339', 'D92194', 'AB00053740-13', 'AB00053740_14', 'AB00053740_15', 'EN300-6482031', 'Q415752', 'SR-01000721840-8', 'BRD-K60770992-001-01-8', 'BRD-K60770992-066-05-2', 'BRD-K60770992-066-15-1', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline', '(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene', '(6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium', '(6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline', '5-Bromo-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium(Pergolide)', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline(pergolide)', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, mesylate (Pergolide)', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline; compound with methanesulfonic acid', 'InChI=1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s', 'Permax', '66104-23-2', 'Pergolide (mesylate)', 'PERGOLIDE MESYLATE', 'Pergolide Methanesulfonate', 'PERGOLIDE MESYLATE SALT', 'Pergolide mesilate', 'LY127809', 'Pergolidemesylate', 'LY-127809', 'NSC-319773', 'NSC-758442', 'LY 127809', 'MLS000069837', 'CHEBI:8021', 'DTXSID6040583', '55B9HQY616', 'MPE', 'CPD000058504', 'SMR000058504', '8beta-((Methylthio)methyl)-6-propylergoline monomethanesulfonate', 'Pergolide mesilate (JAN)', 'DTXCID4020583', 'PERGOLIDE MESILATE [JAN]', 'Celance', 'Parkotil', 'Pharken', 'Pergolide mesylate [USAN]', 'SR-01000075395', 'Nopar', 'UNII-55B9HQY616', '(8b)-8-[(methylsulfanyl)methyl]-6-propylergoline methanesulfonate', '8beta-[(methylthio)methyl]-6-propylergoline monomethanesulfonate', 'Pergolide mesylate [USAN:USP]', 'Pergolide methanesulfonate;LY127809', '(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid', 'Prestwick_652', 'CAS-66104-23-2', 'pergolide monomesylate', 'Opera_ID_186', 'Pergolide mehanesulfonate', '8-beta-((Methylthio)methyl)-6-propylergoline methanesulfonate', '8-beta-((Methylthio)methyl)-6-propylergoline monomethane sulfonate', 'Pergolide mesylate (USP)', 'pergolide monomethanesulfonate', 'SCHEMBL26920', 'MLS001148155', 'MLS001424320', 'MLS002222236', 'SPECTRUM1503269', 'HMS501G04', 'Ergoline, methanesulfonate (1:1)', 'HMS1568L12', 'HMS1922O13', 'HMS2052H09', 'HMS2093C05', 'HMS2095L12', 'HMS2231F08', 'HMS3263E09', 'HMS3712L12', 'HMS3885K16', 'PERGOLIDE MESYLATE [VANDF]', 'Pharmakon1600-01503269', 'PERGOLIDE MESILATE [MART.]', 'EX-A1334', 'LY-141-B', 'PERGOLIDE MESILATE [WHO-DD]', 'PERGOLIDE MESYLATE [USP-RS]', 'Tox21_110820', 'Tox21_500984', 'CCG-39478', 'HY-13720A', 'NSC319773', 'NSC758442', 's4000', 'AKOS015896681', 'Ergoline, 8-((methylthio)methyl)-6-propyl-, monomethanesulfonate, (8beta)-', 'Ergoline, 8-beta-((methylthio)methyl)-6-propyl-, methanesulfonate (1:1)', 'Tox21_110820_1', 'AC-6874', 'LP00984', 'NC00428', 'NSC 319773', 'NSC 758442', 'PERGOLIDE MESYLATE [GREEN BOOK]', 'PERGOLIDE METHANESULFONATE [MI]', 'PERGOLIDE MESYLATE [ORANGE BOOK]', 'NCGC00017366-08', 'NCGC00094284-01', 'NCGC00094284-02', 'NCGC00094284-03', 'NCGC00261669-01', 'PERGOLIDE MESILATE [EP MONOGRAPH]', 'Pergolide mesylate salt, >=98%, solid', 'AS-76940', 'PERGOLIDE MESYLATE [USP MONOGRAPH]', 'Ergoline, (8.beta.)-, monomethanesulfonate', 'EU-0100984', 'D00502', 'D95035', 'P 8828', 'Q-201548', 'SR-01000075395-1', 'SR-01000075395-3', 'SR-01000721840-3', 'Q27107641', '8-[(Methylthio)methyl]-6-propylergoline methanesulfonate', '(8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline methanesulfonate', '8-.beta.-[(Methylthio)methyl]-6-propylergoline methanesulfonate', 'Pergolide mesilate, European Pharmacopoeia (EP) Reference Standard', '(8beta)-8-[(methylsulfanyl)methyl]-6-propylergolin-6-ium methanesulfonate', '8.BETA.-((METHYLTHIO)METHYL)-6-PROPYLERGOLINE MONOMETHANESULPHONATE', 'Pergolide mesylate, United States Pharmacopeia (USP) Reference Standard', 'ERGOLINE, 8-((METHYLTHIO)METHYL)-6-PROPYL-, MONOMETHANESULFONATE, (8.BETA.)-', 'ERGOLINE, 8-((METHYLTHIO)METHYL)-6-PROPYL-, MONOMETHANESULPHONATE, (8.BETA.)-', '(6aR,9R,10aR)-9-((methylthio)methyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline methanesulfonate', '(6aR,9R,10aR)-9-(methylthiomethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline methanesulfonate', 'Pergolide methanesulfonate; LY127809', 'pergolide', 'Pergolide (mesylate)', '66104-23-2']	314.18167	3.733260000000002	positive	mcebio	pluskal_mce_1D2_O3_id
YCXRBCHEOFVYEN-UHFFFAOYSA-N	YCXRBCHEOFVYEN	COc1ccc(-c2cc(=O)c3c(o2)c(-c2c(OC)ccc(-c4cc(=O)c5c(O)cc(OC)cc5o4)c2)c(O)cc3O)cc1	COc1ccc(-c2cc(=O)c3c(o2)c(-c2c(OC)ccc(-c4cc(=O)c5c(O)cc(OC)cc5o4)c2)c(O)cc3O)cc1	Sciadopitysin	"['Sciadopitysin', '521-34-6', ""Amentoflavone-7,4',4'''-trimethyl ether"", '5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one', 'NSC45108', 'CHEBI:9050', 'WL44VY201L', 'NSC-45108', '5,7-Dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-2-(4-methoxyphenyl)-4-benzopyrone', '5,7-Dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-4H-chromen-4-one', '5,7-dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-2-(4-methoxyphenyl)-4H-chromen-4-one', ""7,4',4'''-Trimethylamentoflavone"", 'EINECS 208-311-5', 'NSC 45108', 'UNII-WL44VY201L', 'jm5b01461, Compound 88', 'SCHEMBL1158050', 'DTXSID30200096', 'BDBM429270', 'HY-N2119', 'LMPK12040006', 'MFCD00017448', 'AKOS030231209', 'NCGC00163619-01', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-', 'AC-34337', 'AS-79283', 'DB-052078', 'CS-0018639', 'NS00032432', 'A871058', 'Q27108253', '5,7-dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1- benzopyran-2-yl)-2-methoxyphenyl)-2-(4-methoxyphenyl)-4- benzopyrone', '5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-2-(4-methoxyphenyl)chromen-4-one', 'FT-0632283', 'Sciadopitysin', 'Sciadopitysin', '521-34-6']"	580.136947	3.0714200000000016	both	mcebio	pluskal_mce_1D2_O3_id
MMEFXWUINPSTPN-UHFFFAOYSA-N	MMEFXWUINPSTPN	Cc1c2c(ccc1)c(-c1c(F)ccc(C(F)(F)F)c1)nn2Cc1nn(C)nn1	Cc1c2c(ccc1)c(-c1c(F)ccc(C(F)(F)F)c1)nn2Cc1nn(C)nn1	Inz-5	['Inz-5', '1585214-21-6', '3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole', '3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyltetrazol-5-yl)methyl]indazole', 'SCHEMBL17326641', 'MMEFXWUINPSTPN-UHFFFAOYSA-N', 'BDBM192014', 'AKOS040741883', 'MS-26497', 'HY-121721', 'CS-0083111', 'G17118', 'ZL5', 'Inz-5', 'Inz-5', '1585214-21-6']	390.121607	2.7688500000000005	missing	mcebio	pluskal_mce_1D2_O3_id
JRWZLRBJNMZMFE-UHFFFAOYSA-N	JRWZLRBJNMZMFE	CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1	CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1	dobutamine	['dobutamine', '34368-04-2', 'Dobutamina', 'racemic-Dobutamine', 'DL-dobutamine', 'Racemic dobutamine', 'Dobutaminum', 'rac-dobutamine', 'Compound 81929', 'Dobutaminum [INN-Latin]', 'Dobutamina [INN-Spanish]', '(+/-)-dobutamine', '4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol', 'COMPOUND-81929', 'CHEBI:4670', 'UNII-3S12J47372', '(+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol', 'CHEMBL926', '4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol', 'LY 81929', '3S12J47372', 'DTXSID3022958', 'Dobutamine [USAN:USP:INN:BAN]', '1,2-Benzenediol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-, (+-)-', 'Dobutamine [USAN]', 'NCGC00015321-04', 'Dobutaminum (INN-Latin)', 'Dobutamina (INN-Spanish)', '(+/-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol', '3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine', '4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol', 'DTXCID702958', 'DOBUTAMINE (USP IMPURITY)', 'DOBUTAMINE [USP IMPURITY]', 'Dobutamine (USAN:USP:INN:BAN)', '1,2-BENZENEDIOL, 4-(2-((3-(4-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)-', '1,2-BENZENEDIOL, 4-(2-((3-(4-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)-, (+/-)-', '4-(2-((3-(4-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)-1,2-BENZENEDIOL', 'CAS-34368-04-2', 'DOBUTAMINEHYDROCHLORIDE', 'Dobutamin', '4-(2-(4-(4-hydroxyphenyl)butan-2-ylamino)ethyl)benzene-1,2-diol', '3,4-dihydroxy-N-(3-(4-hydroxyphenyl)-1-methylpropyl)-beta-phenylethylamine', '4-(2-((4-(4-Hydroxyphenyl)butan-2-yl)amino)ethyl)benzene-1,2-diol', '4-(2-(3-(4-Hydroxy-phenyl)-1-methyl-propylamino)-ethyl)-benzene-1,2-diol', 'DOBUTAMINE [MI]', 'DOBUTAMINE [INN]', 'Dobutamine (USAN/INN)', 'Prestwick0_000352', 'Prestwick1_000352', 'Prestwick2_000352', 'Prestwick3_000352', 'DOBUTAMINE [VANDF]', 'DOBUTAMINE [WHO-DD]', 'Lopac0_000365', 'SCHEMBL21237', 'BSPBio_000443', 'GTPL535', 'cid_36811', 'SPBio_002364', 'BPBio1_000489', 'C01CA07', 'HMS2089K05', 'AMY40802', 'Tox21_110126', 'BDBM50325274', 'HY-15746A', '4-(2-{[3-(4-hydroxyphenyl)-1-methylpropyl]amino}ethyl)benzene-1,2-diol', 'AKOS025248013', 'Tox21_110126_1', 'CCG-204460', 'DB00841', 'SDCCGSBI-0050353.P002', 'NCGC00015321-03', 'NCGC00015321-05', 'NCGC00015321-06', 'NCGC00015321-07', 'NCGC00015321-08', 'NCGC00015321-09', 'NCGC00015321-11', 'NCGC00015321-18', 'NCGC00024629-02', 'NCGC00024629-03', 'VS-12236', 'CS-0013581', 'FT-0625556', 'NS00007916', 'C06967', 'D03879', 'EN300-18539446', 'L001157', 'Q422782', 'SR-01000075265-9', 'BRD-A78322124-003-03-3', '4-(2-([3-(4-Hydroxyphenyl)-1-methylpropyl]amino)ethyl)-1,2-benzenediol #', '4-[2-[[3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]benzene-1,2-diol', '(.+/-.)-4-[2-[[3-(p-Hydroxyphenyl)-1-methylpropyl]amino]ethyl]pyrocatechol', '1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, (.+/-.)-', '4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol(Dobutamine)', '(-)-Dobutamine', 'BBL033719', 'STL373008', '4-[2-[3-(4-Hydroxyphenyl)-1-methylpropylamino]ethyl]pyrocatechol', '49745-95-1', 'Dobutamine (hydrochloride)', 'Dobutamine hydrochloride', 'Dobutamine Hcl', 'Dobutrex', 'Inotrex', 'DL-Dobutamine hydrochloride', '52663-81-7', 'C18H24ClNO3', 'NSC-299583', 'rac Dobutamine Hydrochloride', '0WR771DJXV', '1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride (1:1)', '49745-95-1 (HCl)', '4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol hydrochloride', '4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;hydrochloride', '4-(2-((4-(4-hydroxyphenyl)butan-2-yl)amino)ethyl)benzene-1,2-diol hydrochloride', '(+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol hydrochloride', 'CHEBI:4671', 'SMR000058435', 'Dobutamina clorhidrato [Spanish]', 'SR-01000075265', 'EINECS 256-464-1', 'UNII-0WR771DJXV', 'NSC 299583', 'LY 46236', 'Posiject', '1,2-Benzenediol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-, hydrochloride', '1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride', '4-(2-(4-(4-hydroxyphenyl)butan-2-ylamino)ethyl)benzene-1,2-diol hydrochloride', '4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride', 'S-1000', 'Dobutrex (TN)', '1,2-BENZENEDIOL, 4-(2-((3-(4-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)-, HYDROCHLORIDE (1:1)', 'Prestwick_741', 'MFCD00153795', '1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-', 'Dobutamine hydrochloride in dextrose 5%', 'Dobutamine hydrochloride [USAN:USP:BAN:JAN]', 'SCHEMBL41609', '1,2-Benzenediol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-, hydrochloride, (+-)-', 'MLS000860012', 'MLS001332503', 'MLS001332504', 'MLS002222253', 'REGID_for_CID_65324', 'CHEMBL1200418', 'DTXSID30964383', 'Dobutamine hydrochloride, >=98%', 'Dobutamine hydrochloride in dextrose 5% in plastic container', 'HMS1569G05', 'BCP13026', 'Tox21_500365', 'DOBUTAMINE HYDROCHLORIDE [MI]', 'NSC299583', 'Dobutamine hydrochloride (JP17/USP)', 'DOBUTAMINE HYDROCHLORIDE [JAN]', 'AKOS015907731', 'CCG-220352', 'CCG-221669', 'Dobutamine HCL;Dobutamine Hydrochloride', 'DOBUTAMINE HYDROCHLORIDE [USAN]', 'KS-1050', 'LP00365', '(.+-.)-4-[2-[[3-(p-Hydroxyphenyl)-1-methylpropyl]amino]ethyl]pyrocatechol hydrochloride', '4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatecholhydrochloride', 'DOBUTAMINE HYDROCHLORIDE [MART.]', 'DOBUTAMINE HYDROCHLORIDE [WHO-DD]', 'NCGC00093799-01', 'NCGC00093799-02', 'NCGC00261050-01', 'AC-11653', 'HY-15746', 'LY-46236', 'DB-051684', 'D4335', 'EU-0100365', 'FT-0625557', 'FT-0681170', 'DOBUTAMINE HYDROCHLORIDE [EP IMPURITY]', 'DOBUTAMINE HYDROCHLORIDE [ORANGE BOOK]', 'D 0676', 'D00632', 'DOBUTAMINE HYDROCHLORIDE [EP MONOGRAPH]', 'DOBUTAMINE HYDROCHLORIDE [USP IMPURITY]', 'DOBUTAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'A827836', 'SR-01000075265-1', 'SR-01000075265-3', 'SR-01000075265-6', 'W-106009', 'Q27106435', 'Dobutamine hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Dobutamine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride, (.+-.)-', '3,4-Dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenethylamine Hydrochloride', '4-[2-[[3-(4-Hydroxyphenyl)-1-methylpropyl]aminoethyl-1,2-benzenediol hydrochloride', 'Dobutamine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '( inverted question mark)-4-[2-[[3-(4-Hydroxyphenyl)-1-methylpropyl]amino]ethyl]-1,2-benzenediol hydrochloride', '(+/-)-4-(2-((3-(P-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)PYROCATECHOL HYDROCHLORIDE', '1,2-BENZENEDIOL, 4-(2-((3-(4-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)-, HYDROCHLORIDE, (+/-)-', 'dobutamine', 'Dobutamine (hydrochloride)', '49745-95-1']	301.167794	1.4601499999999998	both	mcebio	pluskal_mce_1D2_O3_id
KCDXJAYRVLXPFO-UHFFFAOYSA-N	KCDXJAYRVLXPFO	COc1cc(C=O)cc(OC)c1O	COc1cc(C=O)cc(OC)c1O	SYRINGALDEHYDE	['SYRINGALDEHYDE', '134-96-3', '4-Hydroxy-3,5-dimethoxybenzaldehyde', '3,5-Dimethoxy-4-hydroxybenzaldehyde', 'Syringic aldehyde', 'Syringylaldehyde', 'Benzaldehyde, 4-hydroxy-3,5-dimethoxy-', 'Syringealdehyde', 'Gallaldehyde 3,5-dimethyl ether', 'Springaldehyde', '3,5-Dimethoxy-4-hydroxybenzene carbonal', '4-hydroxy-3,5-dimethoxy-benzaldehyde', 'Cedar aldehyde', 'Benzaldehyde, 3,5-dimethoxy-4-hydroxy-', 'MFCD00006943', 'NSC 41153', 'AI3-28796', '4-Hydroksy-3,5-dwumetoksybenzaldehyd [Polish]', '4-Hydroksy-3,5-dwumetoksybenzaldehyd', '2ZR01KTT21', 'CHEBI:67380', 'NSC-41153', '3,5-dimethoxy-4-oxidanyl-benzaldehyde', 'EINECS 205-167-5', 'BRN 0784514', 'syringaldehye', 'UNII-2ZR01KTT21', 'not relevant', 'Syringe aldehyde', 'Syringaldehyde, 98%', 'bmse000595', 'bmse010204', 'SYRINGALDEHYDE [MI]', 'SCHEMBL150376', 'Syringaldehyde, >=98%, FG', 'CHEMBL225303', 'Syringaldehyde (3,5-Dimethoxy-4-hydroxybenzaldehyde)', 'DTXSID2059643', 'FEMA NO. 4049', '86220_FLUKA', 'Syringaldehyde, analytical standard', 'HY-N1390', 'NSC41153', 'STR09162', 'AC7930', 'BBL023037', 'Benzaldehyde,5-dimethoxy-4-hydroxy-', 's4765', 'STK801968', 'ZINC00152926', '4-hydroxy-3,5-dimethoxy benzaldehyde', '2,6-DIMETHOXY-4-FORMYLPHENOL', '3,5-Dimethoxy-4-hydroxy benzaldehyde', '4-FORMYL-2,6-DIMETHOXYPHENOL', 'AKOS000119539', 'AC-7993', 'CCG-266448', 'BP-12551', 'SY014703', 'CS-0016810', 'D0635', 'NS00020999', 'EN300-21558', 'Syringaldehyde, Vetec(TM) reagent grade, 98%', 'A887790', 'AP-065/41884112', 'Q411695', '4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE [FHFI]', 'syringaldehyde; 3,5-dimethoxy-4-hydroxybenzaldehyde', 'W-108274', 'F2190-0619', 'Z104501688', 'InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H', 'IJV', 'FT-0618631', 'SYRINGALDEHYDE', 'Syringaldehyde', '134-96-3']	182.057909	-0.2200400000000001	missing	mcebio	pluskal_mce_1D2_O3_id
IPQVTOJGNYVQEO-AIFLABODSA-N	IPQVTOJGNYVQEO	O=C(O)c1cc2c(C(=O)c3c(cccc3OC3OC(CO)C(O)C(O)C3O)C2C2c3c(C(=O)c4c2cccc4OC2OC(CO)C(O)C(O)C2O)c(O)cc(C(=O)O)c3)c(O)c1	O=C(O)c1cc2c(C(=O)c3c(cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2c3c(C(=O)c4c2cccc4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(C(=O)O)c3)c(O)c1	Sennoside B	"['Sennoside B', '128-57-4', 'SennosideB', 'MLS002473001', 'CHEBI:34975', 'MFCD00151528', 'F887D1637W', ""(9R,9'S)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid"", 'SMR001397106', ""[9,9'-Bianthracene]-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9'S)-"", 'EINECS 204-895-0', 'NSC 112930', 'NSC112930', 'Sennoside-B', 'Tisasen B', 'UNII-F887D1637W', 'NSC-112930', 'Sennoside B CRS', 'cid_91440', 'SCHEMBL441194', 'SENNOSIDE B [USP-RS]', 'SENNOSIDE B [WHO-DD]', 'CHEMBL445268', 'DTXSID6051433', 'BDBM80739', 'Sennoside B (6CI,7CI,8CI)', 'IPQVTOJGNYVQEO-AIFLABODSA-N', 'HMS2226P04', '(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid', 'EX-A4953', 'SENNOSIDES SENNOSIDE B [MI]', 'LMPK13040017', 's4018', 'AKOS016034289', 'CCG-270539', '1ST40351', 'NS00079121', 'A805843', 'Q-100117', 'Q27116344', 'SENNOSIDE B (CONSTITUENT OF SENNA LEAF AND PODS) [DSC]', ""(-)-(9R,9'S)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid"", '(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid', ""(9R,9'S)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid"", ""(9R,9'S)-5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-10,10'-DIOXO(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID"", ""(9R,9'S)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid"", ""[9,9'-Bianthracene]-2,2'-dicarboxylic acid, 5,5'-bis(|A-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9'S)-"", ""5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-Bianthracene]-2,2'-dicarboxylic acid"", ""5,5'-bis(b-delta-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-Bianthracene]-2,2'-dicarboxylic acid"", ""5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-Bianthracene]-2,2'-dicarboxylic acid"", ""5,5'-bis(beta-delta-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-Bianthracene]-2,2'-dicarboxylic acid"", ""9,9'-Bianthracene]-2,2'-dicarboxylic acid, 5,5'-bis(hexopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9'S)-"", 'FT-0603291', 'Sennoside B', 'Sennoside B', '128-57-4']"	862.195644	-3.492339999999995	missing	mcebio	pluskal_mce_1D2_O3_id
FPCCSQOGAWCVBH-UHFFFAOYSA-N	FPCCSQOGAWCVBH	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	Ketanserin	['Ketanserin', '74050-98-9', 'Ketanserin tartrate', 'Ketanserinum', 'Ketaserin', 'Ketanserina', 'Ketanserine', '3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)quinazoline-2,4(1H,3H)-dione', 'R-41468', 'R-41,468', 'R 41468', '[3H]-Ketanserin', '3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione', 'CHEMBL51', '3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2,4-(1H,3H)-quinazolinedione', '97F9DE4CT4', 'CHEBI:6123', 'DTXSID3023188', '3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione', 'Perketan', 'Serepress', '[3H]ketanserin', '2,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-', 'MFCD00083392', 'NSC-758959', 'NCGC00021146-06', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione', '3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione', '2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-', 'C22H22FN3O3', 'Ketanserine [INN-French]', 'Ketanserinum [INN-Latin]', 'Ketanserina [INN-Spanish]', 'DTXCID103188', 'Perketal', 'Serefrex', 'Taseron', '83846-83-7', 'Vulketan Gel', '3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-quinazolinedione', '3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione', 'CAS-74050-98-9', 'R 41,468', 'Ketanserin (USAN/INN)', 'EINECS 277-680-2', 'UNII-97F9DE4CT4', 'Kentanserin', 'Ketanserin [USAN:INN:BAN]', 'R-41-468', '3-[2-[4-(p-Fluorobenzoyl)piperidino]ethyl]-2,4-(1H,3H)-quinazolinedione', '3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H,3H)-quinazolinedione', 'Tocris-0908', 'KETANSERIN [MI]', 'KETANSERIN [INN]', 'Spectrum2_001713', 'KETANSERIN [USAN]', 'Ketanserin (Vulketan Gel)', 'Biomol-NT_000096', 'GTPL88', '3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)-ethyl)quinazoline-2,4(1H,3H)-dione', 'KETANSERIN [MART.]', 'KETANSERIN [WHO-DD]', 'R41,468', 'SCHEMBL34294', 'GTPL197', 'MLS006010073', 'SPECTRUM1505346', 'SPBio_001726', 'BPBio1_001356', 'BDBM21395', 'HMS1923O11', 'HMS2090H18', 'HMS2094I03', 'HMS3655H14', 'HMS3887G17', 'Pharmakon1600-01505346', 'Tox21_110865', 'CCG-39512', 'NSC758959', 'PDSP1_000639', 'PDSP2_000634', 's2232', 'AKOS015895130', 'Tox21_110865_1', 'AC-2024', 'CS-6055', 'DB12465', 'GS-3601', 'SDCCGSBI-0051158.P004', '(+)-3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione', '3-(2-{4-[(4-fluorophenyl)carbonyl]piperidin-1-yl}ethyl)quinazoline-2,4(1H,3H)-dione', 'NCGC00021146-01', 'NCGC00021146-02', 'NCGC00021146-03', 'NCGC00021146-04', 'NCGC00021146-05', 'NCGC00021146-07', 'NCGC00021146-08', 'NCGC00021146-09', 'NCGC00021146-12', 'NCGC00021146-22', 'NCGC00024865-01', 'NCGC00024865-02', 'NCGC00024865-03', 'NCGC00024865-04', 'NCGC00024865-05', 'HY-10562', 'SMR001550601', 'SY053064', 'SBI-0051158.P003', 'FT-0630827', 'FT-0653664', 'K0051', 'NS00001319', 'SW196882-3', 'C07464', 'D02363', 'A838000', 'L000764', 'Q415997', 'R41 468', 'W-104435', 'BRD-K49671696-001-02-1', 'BRD-K49671696-347-02-8', 'F2173-1039', 'Z2216887910', 'KETANSERIN, Ketanserin tartrate hydrate, KETANSERIN TARTRATE', '2,4(1h,3h)quinazolinedione,3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-', '3-(2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl)-2,4(1H,3H)-quinazolinedione #', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]-ethyl]-2,4-[1H, 3H]-quinazolinedione', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,4-(1H,3H)-quinazolinedione', '3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione;Ketanserin', '3-[2-[4-(4-Fluorobenzoyl)-1-piperidyl]ethyl]quinazoline-2,4(1H,3H)-dione', '3-{2-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-ethyl}-1h-quinazoline-2,4-dione', '3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione', 'UYX', 'DB-055834', '2,4(1H,3H)-Quinazolinedione,3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-', 'R41468', 'Ketanserin', 'Ketanserin', '74050-98-9']	395.16452	3.740450000000002	both	mcebio	pluskal_mce_1D2_O3_id
WGFOBBZOWHGYQH-MXHNKVEKSA-N	WGFOBBZOWHGYQH	CCCCC(F)(F)C1(O)CCC2C(CC(=O)C2CCCCCCC(=O)O)O1	CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1	Lubiprostone	['Lubiprostone', '333963-40-9', 'Amitiza', 'RU-0211', 'Lubiprostone hemiketal', 'Bicyclic lubiprostone', 'SPI-0211', '(2R,4aR,5R,7aR)-2-(1,1-Difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-heptanoic acid', '7-((2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxooctahydrocyclopenta[b]pyran-5-yl)heptanoic acid', '333963-40-9 (hemiketal)', '7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid', 'DTXCID2028565', 'DTXSID5048639', '7662KG2R6K', '(-)-7-((2R,4aR,5R,7aR)-2-(1,1-Difluoropentyl)-2-hydroxy-6-oxooctahydrocyclopenta(b)pyran-5-yl)heptanoic acid', 'Lubiprostone [USAN]', 'Prostan-1-oic acid, 11,15-epoxy-16,16-difluoro-15-hydroxy-9-oxo-, (11alpha,15R)-', 'LUBIPROSTONE (MART.)', 'LUBIPROSTONE [MART.]', '7-[(2R,4aR,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid', '7-[(1R,3R,6R,7R)-3-(1,1-Difluoropentyl)-3-hydroxy-8-oxo-2-oxabicyclo[4.3.0]non-7-yl]heptanoic acid', 'Amitiza (TN)', 'lubiprostona', 'lubiprostonum', 'Amitza', 'C20H32F2O5', 'Lubiprostone powder', 'NCGC00183105-01', '7-[(2r,4ar,5r,7ar)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxooctahydrocyclopenta[b]pyran-5-yl]heptanoic acid', 'Lubiprostone (hemiketal)', 'LUBIPROSTONE [MI]', 'Lubiprostone (hemiketal)?', 'LUBIPROSTONE [INN]', 'LUBIPROSTONE [JAN]', 'LUBIPROSTONE [VANDF]', 'LUBIPROSTONE [WHO-DD]', 'SCHEMBL217184', 'GTPL4242', 'Lubiprostone (JAN/USAN/INN)', 'CHEMBL1201134', 'A06AX03', 'DTXSID80861338', 'LUBIPROSTONE [ORANGE BOOK]', 'AMY30093', 'EX-A1771', 'Tox21_112986', 'MFCD20268389', 'AKOS015896639', 'AC-1863', 'DB01046', 'NCGC00183105-02', 'AS-39360', 'CAS-136790-76-6', 'CS-0009583', 'NS00069861', 'CAS# 333963-40-9', 'D04790', 'EN300-657178', 'A850935', 'A905955', 'J-006909', 'Q6695342', 'Z2037281137', 'PROSTAN-1-OIC ACID, 16,16-DIFLUORO-11-HYDROXY-9,15-DIOXO-, (11.ALPHA.)-', '7-((2R,4aR,5R,7aR)-2-(1,1-Difluoropentan-1-yl)-2-hydroxy-6-oxooctahydrocyclopenta(b)pyran-5-yl)heptanoic  acid', '7-((2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxooctahydrocyclopenta[b]pyran-5-yl)heptanoicacid', '7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[e]pyran-5-yl]heptanoic acid', '7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-octahydrocyclopenta[b]pyran-5-yl]heptanoic acid', '136790-76-6', 'RU-0211; SPI-0211', 'Lubiprostone', 'Lubiprostone', '136790-76-6']	390.221781	4.309900000000003	negative	mcebio	pluskal_mce_1D2_O3_id
YWGDOWXRIALTES-NRFANRHFSA-N	YWGDOWXRIALTES	O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1	O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1	Bepotastine	['Bepotastine', '125602-71-3', 'Betotastine', '190786-43-7', 'Tau 284', 'bepotastina', 'bepotastinum', 'UNII-HYD2U48IAS', '(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid', 'HYD2U48IAS', '(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid', 'CHEBI:71204', '4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid', '1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-', '4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'DTXSID90904947', '(S)-4-(4-((4-Chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid', '(+)-4-(((S)-p-Chloro-alpha-2-pyridylbenzyl)oxy)-1-piperidinebutyric acid', '4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-ium-1-yl]butanoate', 'BEPOTASTINE (MART.)', 'BEPOTASTINE [MART.]', '1-Piperidinebutanoic acid, 4-((4-chlorophenyl)-2-pyridinylmethoxy)-', '4-((S)-(4-CHLOROPHENYL)-2-PYRIDINYLMETHOXY)-1-PIPERIDINEBUTANOIC ACID', '4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid', 'Bepotastine [INN]', 'Bepotastine [USAN:INN]', '1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-', 'Bepotastine >90%', 'BEPOTASTINE [MI]', 'Bepotastine (USAN/INN)', 'BEPOTASTINE [USAN]', 'BEPOTASTINE [VANDF]', 'SCHEMBL29459', 'BEPOTASTINE [WHO-DD]', 'GTPL7466', 'CHEMBL1201758', 'TQP0323', 'DTXCID201334062', '(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'CS-M1828', 'CS-M1895', 'HY-I0021', 's5940', 'AKOS015913983', 'AM84655', '(s)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid', 'NCGC00386356-02', 'NCGC00386356-05', 'AC-26366', 'AS-72863', 'NS00068360', 'D09705', 'D72208', 'AB01565803_02', 'EN300-6496553', 'J-519839', 'Q4890915', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)-methoxy]piperidino]butanoic acid', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]-butanoic acid', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]butanoic acid', '1-Piperidinebutyric acid, (+)-4-(((S)-p-chloro-2-pyridylbenzyl)oxy)-', '(+)-4-(((S)-P-CHLORO-.ALPHA.-2-PYRIDYLBENZYL)OXY)-1-PIPERIDINEBUTYRIC ACID', '(S)-4-(4-((4-chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid monobenzenesulfonate', '(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoicacid', '(s)-4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', '190786-44-8', 'Bepotastine (besilate)', 'Bepotastine besilate', 'Bepotastine besylate', 'Bepreve', 'Talion', 'Betotastine besilate', 'Bepotastine benzenesulfonate', 'TAU-284', 'Bepotastine besylate [USAN]', 'Bepotastine Benzenesulfonate Salt', '6W18MO1QR3', 'CHEBI:31281', '190786-44-8 (besylate)', '(S)-4-(4-((4-chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid compound with benzenesulfonic acid (1:1)', 'Bepotastine (Beslilate)', 'Bepotastine besylate (USAN)', '1-Piperidinebutanoic acid, 4-((S)-(4-chlorophenyl)-2-pyridinylmethoxy)-, benzenesulfonate (1:1)', '1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-, benzenesulfonate (1:1)', 'UNII-6W18MO1QR3', 'Bepomax', 'TAU-284DS', 'Bepotastine Besitate', 'Bepreve (TN)', 'Bepotastine Beslilate', 'Talion (TN)', '(+)-(S)-4-(4-((4-Chlorophenyl)(2-pyridyl)methoxy)piperidino)butyric acid monobenzenesulfonate', '4-((4-Chlorophenyl)-2-pyridinylmethoxy)- (S)-1-piperidinebutanoic acid monobenzenesulfonate', 'tau284', '4-{4-[(s)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid benzenesulfonate', 'Bepotastine besilate (JP17)', 'SCHEMBL1287638', 'CHEMBL1201759', 'DTXSID80172577', 'BEPOTASTINE BESILATE [JAN]', 'HMS3885A05', 'HY-A0015', 'BEPOTASTINE BESILATE [VANDF]', 'BEPOTASTINE BESILATE [MART.]', 'MFCD01938491', 's3037', 'BEPOTASTINE BESILATE [WHO-DD]', 'AKOS025401655', 'CCG-269988', 'CS-0383', 'BEPOTASTINE BENZENESULPHONATE SALT', '1-Piperidinebutanoic acid, 4-((4-chlorophenyl)-2-pyridinylmethoxy)- (S)-, monobenzenesulfonate', 'AC-24015', 'AS-17863', 'benzenesulfonic acid;4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'BEPOTASTINE BESILATE [ORANGE BOOK]', 'B5943', 'SW220161-1', 'BEPOTASTINE BENZENESULFONATE SALT [MI]', 'D01654', 'EN300-6495932', 'J-012325', 'Q27114261', 'Z2235802230', '(+)-4-(4-((S)-(4-CHLOROPHENYL)(PYRIDIN-2-YL)METHOXY)PIPERIDIN-1-YL)BUTANOIC ACID MONOBENZENESULFONATE', '(+)-4-(4-((S)-(4-CHLOROPHENYL)(PYRIDIN-2-YL)METHOXY)PIPERIDIN-1-YL)BUTANOIC ACID MONOBENZENESULPHONATE', '(s)-4-[4-[(4-chlorophenyl)(2-pyridyl)-methoxy]piperidino]butanoic acid monobenzenesulfonic acid salt', '(s)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]butanoic acid monobenzenesulfonic acid salt', '1-PIPERIDINEBUTANOIC ACID, 4-((S)-(4-CHLOROPHENYL)-2-PYRIDINYLMETHOXY)-, BENZENESULPHONATE (1:1)', '4-((S)-(4-CHLOROPHENYL)-2-PYRIDINYLMETHOXY)-1-PIPERIDINEBUTANOIC ACID BENZENESULFONATE SALT', '4-((S)-(4-CHLOROPHENYL)-2-PYRIDINYLMETHOXY)-1-PIPERIDINEBUTANOIC ACID BENZENESULPHONATE SALT', '4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid; benzenesulfonic acid', 'Bepotastine', 'Bepotastine (besilate)', '190786-44-8']	388.15537	4.060780000000003	positive	mcebio	pluskal_mce_1D2_O3_id
LWBHHRRTOZQPDM-UHFFFAOYSA-N	LWBHHRRTOZQPDM	O=C(O)CCCCCCCCCC(=O)O	O=C(O)CCCCCCCCCC(=O)O	UNDECANEDIOIC ACID	['UNDECANEDIOIC ACID', '1852-04-6', '1,9-Nonanedicarboxylic acid', '1,9-Nonanedicarboxylicacid', '1,11-Undecanedioic acid', 'Hendecanedioic acid', 'Undecanedionic acid', 'Undecandioic acid', '7059GFK8NV', 'DTXSID0044862', 'CHEBI:73713', 'MFCD00004444', 'NSC400241', 'NSC-400241', 'Undecandioic acid; 1,11-Undecanedioic acid', 'UNII-7059GFK8NV', 'Hendecanedioate', 'Nonamethylenedicarboxylic Acid', 'Undecanedioate', 'Undecanedionate', 'EINECS 217-440-6', 'undecandis&#xe4;ure', 'NSC 400241', '1,11-Undecanedioate', '1,9-Nonanedicarboxylate', 'Undecanedioic acid, 97%', 'bmse000847', 'bmse000880', 'EC 217-440-6', 'Undecane-1,11-dioic acid', 'SCHEMBL28401', 'CHEMBL3183300', 'DTXCID8024862', 'Tox21_300954', 'LMFA01170007', 's6333', 'AKOS015919038', 'CS-W014841', 'HY-W014125', 'NCGC00248227-01', 'NCGC00254856-01', 'AS-14889', 'SY051603', 'CAS-1852-04-6', 'N0333', 'NS00002110', 'Undecanedioic acid, puriss., >=99.0% (GC)', 'EN300-1212389', 'A812932', 'W-109719', 'Q27144063', 'Z1508914846', '1052-04-6', 'FT-0656248', 'UNDECANEDIOIC ACID', 'Undecanedioic acid', '1852-04-6']	216.136159	2.6665	negative	mcebio	pluskal_mce_1D2_O4_id
NKZDEFKPZSLQRF-UHFFFAOYSA-N	NKZDEFKPZSLQRF	O=c1[nH]c(CSC2CCC(O)CC2)nc2c1c(F)cc(OCC1CC1)c2	O=c1[nH]c(CSC2CCC(O)CC2)nc2c1c(F)cc(OCC1CC1)c2	RBN012759	['RBN012759', '2360851-29-0', '7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one', '7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one', '7-(Cyclopropylmethoxy)-5-fluoro-2-(((trans-4-hydroxycyclohexyl)thio)methyl)quinazolin-4(1H)-one', 'CHEMBL5179405', 'SCHEMBL21072269', 'GTPL13124', 'EX-A5337', 's8992', 'AKOS040745077', 'AT29255', 'RBN-012759', 'MS-26178', 'HY-136979', 'CS-0135639', '7-(cyclopropylmethoxy)-5-fluoro-2-((((1r,4r)-4-hydroxycyclohexyl)thio)methyl)quinazolin-4(3H)-one', '7-(cyclopropylmethoxy)-5-fluoro-2-({[(1s,4s)-4-hydroxycyclohexyl]sulfanyl}methyl)-3H-quinazolin-4-one', '7-(cyclopropylmethoxy)-5-fluoro-2-{[(4-hydroxycyclohexyl)sulfanyl]methyl}-3H-quinazolin-4-one', 'XBA', 'RBN012759', 'RBN012759', '2360851-29-0']	378.141342	3.342050000000002	both	mcebio	pluskal_mce_1D2_O4_id
MZZBPDKVEFVLFF-UHFFFAOYSA-N	MZZBPDKVEFVLFF	CCNc1nc(NC(C)(C)C#N)nc(Cl)n1	CCNc1nc(NC(C)(C)C#N)nc(Cl)n1	CYANAZINE	['CYANAZINE', '21725-46-2', 'Bladex', 'Fortrol', 'Cyanazin', 'Payze', 'Bladex 80WP', 'Fortol', 'SD 15418', 'WL 19805', '2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile', 'DW 3418', 'W34C4P18WD', 'DTXSID1023990', 'CHEBI:38069', '2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-s-triazine', '2-[[4-chloro-6-(1,1,2,2,2-pentadeuterioethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile', '2-((4-Chloro-6-(ethylamino)-s-triazin-2-yl)amino)-2-methylpropionitrile', '2-((4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl)amino)-2-methylpropanenitrile', 'Cyanazine 10 microg/mL in Acetonitrile', 'Cyanazine 100 microg/mL in Acetonitrile', '2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamine-1,3,5-triazine', 'Propionitrile, 2-((4-chloro-6-(ethylamino)-s-triazin-2-yl)amino)-2-methyl-', 'Propanenitrile, 2-((4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl)amino)-2-methyl-', 'DTXCID803990', '2-[[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amine', 'Blanchol', '2-[[4-Chloro-6-(Ethylamino)-s-triazin-2-yl]amino]-2-methylpropionitrile', 'Propionitrile, 2-[[4-chloro-6-(ethylamino)-s-triazin-2-yl]amino]-2-methyl-', '2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile', 'Propanenitrile, 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-', 'Bladex 80W', 'CAS-21725-46-2', 'Caswell No. 188C', 'Cyanazine [BSI:ISO]', 'Cyanizine', 'Extrazine', 'Cynex', 'CCRIS 6823', 'Bladex R', 'HSDB 6842', '2-([4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile', 'Bladex 4L', 'EINECS 244-544-9', 'DW3418', 'RADEKS', 'URLAC', 'Bladex 90 DF', 'EPA Pesticide Chemical Code 100101', 'BRN 0615509', 'starbld0009698', 'CYANAZINE [ISO]', 'CYANAZINE [MI]', 'CYANAZINE [HSDB]', 'Cyanazine SD 15418', 'UNII-W34C4P18WD', 'SCHEMBL54410', 'BIDD:ER0073', 'Cyanazine, analytical standard', 'CHEMBL1884229', 'MZZBPDKVEFVLFF-UHFFFAOYSA-', 'Tox21_201619', 'Tox21_301032', '2-(4-Chloro-6-ethylamino-s-triazine-2-ylamino)-2-methyl-propionitrile', 's-Triazine, 2-chloro-4-ethylamino-6-(1-cyano-1-methyl)ethylamino-', '2-(4-Chloro-6-ethylamino-1,3,5-triazin-2-ylamino)-2-methylpropionitrile', 'AKOS015903245', 'DW-3418', 'NCGC00163888-01', 'NCGC00163888-02', 'NCGC00163888-03', 'NCGC00163888-04', 'NCGC00163888-05', 'NCGC00254934-01', 'NCGC00259168-01', 'AC-12675', 'MS-23409', 'SD 45418', 'SD-15418', 'WL-19805', 'DB-045678', 'HY-136375', 'CS-0128840', 'NS00000383', 'Cyanazine, PESTANAL(R), analytical standard', 'G60898', '5-26-08-00471 (Beilstein Handbook Reference)', 'A815631', 'Q424848', 'J-014257', '2-chloro-4-ethylamino-6-cyano-1-methylethylamino-triazine', 'Chloro-4-((1-cyano-1-methylethyl)amino)-6-(ethylamino)-s-triazine', 'Chloro-6-(ethylamino)-s-triazin-2-yl)amino)-2-methylpropionitrile', '2-chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-1,3,5-triazine', 'Chloro-6-(ethylamino)-1,3,5-triazine-2-yl)amino)-2-methylpropanenitrile', 'S-Triazine, 2-chloro-4-(ethylamino)-6-(1-cyano-1-methyl)(ethylamino)-', '2-((4-chloro-6-(ethylamino)-1,3,5-triazine-2-yl)amino)-2-methylpropionitrile', '2-([4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile #', '2-(4-chloro-6-(ethylamino)-1,3,5-triazin-2-ylamino)-2-methylpropanenitrile', '2-(4-CHLORO-6-ETHYLAMINO-1,3,5-TRIAZIN-2-YLAMINO)-2-METHYLPROPIONONITRILE', '2-[(4-chloro-6-ethylamino-1,3,5-triazin-2-yl)amino]-2-methylpropanenitrile', '2-[[4-chloranyl-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-propanenitrile', 'Propionitrile, 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl', 'InChI=1/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)', 'FT-0603170', 'CYANAZINE', 'Cyanazine', '21725-46-2']	240.089022	0.9096599999999994	positive	mcebio	pluskal_mce_1D2_O4_id
HXSYJRNSDWIKPO-UHFFFAOYSA-N	HXSYJRNSDWIKPO	CN(CCCN1c2ccccc2CCc2c1cc(Cl)cc2)S(=O)(=O)c1ccc(OC(F)(F)F)cc1	CN(CCCN1c2ccccc2CCc2c1cc(Cl)cc2)S(=O)(=O)c1ccc(OC(F)(F)F)cc1	TRC-766	['TRC-766', '1810734-44-1', 'CHEMBL3612917', 'AKOS040757053', 'MS-29723', 'HY-131443', 'CS-0134763', 'G17473', 'N-[3-(2-Chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide', 'TRC-766', 'TRC-766', '1810734-44-1']	524.114826	4.745040000000005	missing	mcebio	pluskal_mce_1D2_O4_id
QZUDBNBUXVUHMW-UHFFFAOYSA-N	QZUDBNBUXVUHMW	CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1	CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1	clozapine	['clozapine', '5786-21-0', 'Leponex', 'Clozapin', 'Fazaclo', 'CLOZARIL', 'Clorazil', 'Iprox', 'Clozapinum', 'Clozapina', 'Fazaclo ODT', 'HF 1854', 'HF-1854', 'Versacloz', 'W-801', 'Clozapinum [INN-Latin]', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine', 'Clozapina [INN-Spanish]', 'Clozapine (Clozaril)', '8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', 'CCRIS 9171', 'HSDB 6478', 'UNII-J60AR2IKIC', 'J60AR2IKIC', 'Clozapine (udl)', 'Clozapine (ivax)', 'Clozapine (teva)', 'LX 100-129', 'EINECS 227-313-7', 'Clozapine (mylan)', '5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-', 'Clozapine (caraco)', 'Clozapine (fazaclo)', 'NSC-757429', 'BRN 0764984', 'CHEBI:3766', 'Clozapine (versacloz)', 'DTXSID5022855', '5H-Dibenzo(b,e)(1,4)diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine', 'CHEMBL42', 'MFCD00153785', '3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine', 'MLS000028472', 'DTXCID302855', 'Asaleptin', 'Lepotex', 'Clozapine [USAN:USP:INN:BAN]', '3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]-diazepine', 'NSC 757429', 'NCGC00015254-12', 'SMR000058365', 'CAS-5786-21-0', 'Clozapinum (INN-Latin)', 'Clozapina (INN-Spanish)', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', 'CLOZAPINE (MART.)', 'CLOZAPINE [MART.]', 'CLOZAPINE (USP-RS)', 'CLOZAPINE [USP-RS]', 'CLOZAPINE (EP MONOGRAPH)', 'CLOZAPINE [EP MONOGRAPH]', 'CLOZAPINE (USP MONOGRAPH)', 'CLOZAPINE [USP MONOGRAPH]', 'Azaleptine', 'Clozapine (USAN:USP:INN:BAN)', 'Clozaril (TN)', '1333667-72-3', 'SR-01000000096', 'Clozapine (JAN/USP/INN)', '8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo(b,e)(1,4)diazepine', 'Clozapine, solid', 'LEX-123', 'Prestwick_693', 'Clozapinum (Latin)', 'Clozapine - Bio-X', 'KS-1166', 'Spectrum_000139', 'Tocris-0444', 'CPD000058365', 'CLOZAPINE [INN]', 'CLOZAPINE [JAN]', 'Opera_ID_482', 'CLOZAPINE [MI]', 'CLOZAPINE [HSDB]', 'CLOZAPINE [USAN]', 'Prestwick0_000350', 'Prestwick1_000350', 'Spectrum2_000919', 'Spectrum3_001828', 'Spectrum4_000898', 'CLOZAPINE [VANDF]', 'Lopac-C-6305', 'GTPL38', 'C 6305', 'CLOZAPINE [WHO-DD]', 'SCHEMBL8397', 'REGID_for_CID_2818', 'SCHEMBL33323', 'KBioGR_000310', 'KBioGR_001336', 'KBioSS_000310', 'KBioSS_000599', 'MLS001077282', 'DivK1c_000343', 'SPECTRUM1500685', 'SPBio_000798', 'SPBio_002340', 'Clozapine, 1mg/ml in Methanol', 'CLOZAPINE [ORANGE BOOK]', 'PS04 - Clozapine/Norclozapine', 'BDBM22869', 'CHEBI:92657', 'Clozapine for peak identification', 'HMS501B05', 'KBio1_000343', 'KBio2_000310', 'KBio2_000599', 'KBio2_002878', 'KBio2_003167', 'KBio2_005446', 'KBio2_005735', 'KBio3_000619', 'KBio3_000620', 'KBio3_002979', 'CLOZAPINE (UDL) [VANDF]', 'N05AH02', 'CLOZAPINE (IVAX) [VANDF]', 'CLOZAPINE (TEVA) [VANDF]', 'NINDS_000343', 'Bio1_000436', 'Bio1_000925', 'Bio1_001414', 'Bio2_000310', 'Bio2_000790', 'DTXSID401020663', 'HMS1361P12', 'HMS1569E21', 'HMS1791P12', 'HMS1921C16', 'HMS1989P12', 'HMS2089L13', 'HMS2092I16', 'HMS2096E21', 'HMS2235E19', 'HMS3259J17', 'HMS3260H14', 'HMS3266A10', 'HMS3371H05', 'HMS3402P12', 'HMS3414F09', 'HMS3657E15', 'HMS3678F09', 'HMS3713E21', 'HMS3742K03', 'Pharmakon1600-01500685', 'CLOZAPINE (MYLAN) [VANDF]', 'BCP25196', 'CLOZAPINE (CARACO) [VANDF]', 'CLOZAPINE (FAZACLO) [VANDF]', 'Tox21_110113', 'Tox21_500276', 'BDBM50001884', 'CCG-39881', 'HB1607', 'NSC757429', 's2459', 'CLOZAPINE (CLOZARIL) [VANDF]', 'Clozapine 1.0 mg/ml in Acetonitrile', '8-Chloro-11-(4-methyl)-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine', 'AKOS005064444', 'AKOS026749900', 'CLOZAPINE (VERSACLOZ) [VANDF]', 'Tox21_110113_1', 'CS-0644', 'DB00363', 'LP00276', 'NC00667', 'SDCCGSBI-0050264.P005', 'NCGC00015254-01', 'NCGC00015254-02', 'NCGC00015254-03', 'NCGC00015254-04', 'NCGC00015254-05', 'NCGC00015254-06', 'NCGC00015254-07', 'NCGC00015254-08', 'NCGC00015254-09', 'NCGC00015254-10', 'NCGC00015254-11', 'NCGC00015254-13', 'NCGC00015254-14', 'NCGC00015254-15', 'NCGC00015254-16', 'NCGC00015254-17', 'NCGC00015254-18', 'NCGC00015254-20', 'NCGC00015254-31', 'NCGC00022902-02', 'NCGC00022902-04', 'NCGC00022902-05', 'NCGC00022902-06', 'NCGC00022902-07', 'NCGC00022902-08', 'NCGC00022902-09', 'NCGC00022902-10', 'NCGC00022902-11', 'NCGC00022902-12', 'NCGC00022902-13', 'NCGC00188978-01', 'NCGC00260961-01', 'BC164328', 'HY-14539', 'SBI-0050264.P004', 'C2547', 'D-107', 'EU-0100276', 'NS00000413', 'SW220247-1', 'EN300-52510', 'C06924', 'D00283', 'H10436', 'AB00052158-13', 'AB00052158-14', 'AB00052158_15', 'AB00052158_16', 'Clozapine, drug standard, 1.0 mg/mL in methanol', 'L000195', 'L013417', 'Q221361', 'SR-01000000096-2', 'SR-01000000096-4', 'SR-01000000096-5', 'SR-01000000096-8', 'W-105432', 'BRD-K37289225-001-09-1', 'BRD-K37289225-001-23-2', 'Clozapine, British Pharmacopoeia (BP) Reference Standard', 'Z754926488', 'Clozapine, European Pharmacopoeia (EP) Reference Standard', 'Clozapine, United States Pharmacopeia (USP) Reference Standard', '8-Chloro-11-(4-methylpiperazino)-5H-dibenzo[b,e][1,4]diazepine', '(E)-8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', '3-chloro-6-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', '8-Chloro-11-(4-methyl-1-piperazinyl)-10H-dibenzo[b,e][1,4]diazepine', '8-chloro-11-(4-methyl-piperazin-1-yl)-10H-dibenzo[b,e][1,4]diazepine', '3-Hydroxy-2-phenyl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine (Clozapine)', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine( Clozepine )', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine(Ciozapine)', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine(Clopazine)', 'Clozapine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'CLOZAPINE, 8-CHLORO-11-(4-METHYL-PIPERAZIN-1-YL)-5H-DIBENZO[B,E][1,4]DIAZEPINE', '6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0,3,8]pentadeca-1,3(8),4,6,10,12,14-heptaene', '6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1,3(8),4,6,10,12,14-heptaene', '6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaene', 'DB-053121', 'clozapine', 'Clozapine', '5786-21-0']	326.129824	2.526160000000001	positive	mcebio	pluskal_mce_1D2_O4_id
NGUQGJZXDBRNOL-UHFFFAOYSA-N	NGUQGJZXDBRNOL	O=C1Cc2c(nc(OCC(F)(F)C(F)(F)F)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1	O=C1Cc2c(nc(OCC(F)(F)C(F)(F)F)n(-c3ccc(OCC(F)(F)F)cc3)c2=O)N1	D5D-IN-326	['D5D-IN-326', '1236767-85-3', '2-(2,2,3,3,3-Pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-4,6-dione', '2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione', '2-(2,2,3,3,3-Pentafluoropropoxy)-3-(4-(2,2,2-trifluoroethoxy)phenyl)-3H-pyrrolo[2,3-d]pyrimidine-4,6(5H,7H)-dione', 'SCHEMBL2564400', 'DTXSID801348087', 'AKOS040741590', 'AT40414', 'MS-28762', 'HY-117427', 'CS-0065970', 'D5D-IN-326', 'D5D-IN-326', '1236767-85-3']	473.062182	2.5943400000000008	missing	mcebio	pluskal_mce_1D2_O4_id
IEJXVRYNEISIKR-UHFFFAOYSA-N	IEJXVRYNEISIKR	Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1	Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1	apraclonidine	"['apraclonidine', '66711-21-5', '4-Aminoclonidine', 'Aplonidine', 'Apraclonidina', 'Apraclonidinum', 'p-aminoclonidine', 'Apraclonidinum [INN-Latin]', 'Apraclonidina [INN-Spanish]', '2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine', 'UNII-843CEN85DI', '2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine', '843CEN85DI', 'CHEBI:2788', 'Apraclonidine (INN)', 'Iopidine (TN)', 'CHEMBL647', 'DTXSID1048415', 'para-aminoclonidine', ""1,4-Benzenediamine, 2,6-dichloro-N'-(4,5-dihydro-1H-imidazol-2-yl)-"", '2,6-dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine', 'APRACLONIDINE [INN]', 'Apraclonidinum (INN-Latin)', 'Apraclonidina (INN-Spanish)', 'Apraclonidine [INN:BAN]', 'Apraclonidine; Lopidine; NC 14; p-Aminoclonidine', '2-(4-amino-2,6-dichloro)phenyliminoimidazolidine', 'p-amino clonidine', 'Aminoclonidine, p', 'para-amino clonidine', 'starbld0003083', 'Lopac-A-0779', 'APRACLONIDINE [MI]', 'Lopac0_000033', 'SCHEMBL34127', 'APRACLONIDINE [VANDF]', 'APRACLONIDINE [WHO-DD]', 'GTPL7117', 'DTXCID9028388', 'BDBM81926', 'S01EA03', 'BDBM50021812', 'NSC_51763', 'PDSP1_000790', 'PDSP2_000778', 'AKOS025401361', 'CCG-204129', 'DB00964', 'SDCCGSBI-0050022.P002', 'SMP1_000016', 'NCGC00015033-01', 'NCGC00015033-02', 'NCGC00015033-03', 'NCGC00015033-04', 'NCGC00162050-01', 'AC-12697', 'HY-12720', 'CAS_66711-21-5', 'DB-054956', 'CS-0012296', 'NS00005311', 'C07668', 'D07461', 'EN300-320403', '2-(4-amino-2,6-dichlorophenylimino)imidazolidine', 'A918277', 'L000686', 'L013394', '2-(4-Amino-2,6-dichlorophenylamino)-2-imidazoline', '2-(4-amino-2,6-dichlorophenylimino) imidazolidine', 'Q4781812', '2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-diamine', '1,4-Benzenediamine, 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-', '2,6-DICHLORO-N1-(IMIDAZOLIDIN-2-YLIDENE)BENZENE-1,4-DIAMINE', 'P-AMINOCLONIDINE2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-diamine', '2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-diamine (p-aminoclonidine)', '2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-diamine(p-Aminoclonidine)', 'FT-0602879', '73218-79-8', 'Apraclonidine (hydrochloride)', 'APRACLONIDINE HYDROCHLORIDE', 'Apraclonidine HCl', 'p-Aminoclonidine hydrochloride', '2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride', 'Iopidine', 'ALO-2145', 'Aplonidine hydrochloride', '2-(4-Amino-2,6-dichlorophenylimino)imidazolidine hydrochloride', '3,5-Dichloro-4-(2-imidazolidinylidenimino)aniline hydrochloride', 'Apraclonidine  hydrochloride', 'AL02145', '2-((4-Amino-2,6-dichlorophenyl)imino)imidazolidine monohydrochloride', 'AL 02145', 'CHEBI:2789', 'D2VW67N38H', 'DTXSID6045749', '73218-79-8 (Apraclonidine HCl)', 'NCGC00093552-01', 'AL-02145', '1,4-Benzenediamine, 2,6-dichloro-N(sup 1)-2-imidazolidinylidene-, monohydrochloride', '2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;hydrochloride', 'NC 14 hydrochloride', '2,6-Dichloro-N(1)-(2-imidazolidinylidene)-1,4-benzenediamine hydrochloride', '2,6-Dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine monohydrochloride', 'ALO 2145; Aplonidine hydrochloride; Apraclonidine hydrochloride; Iopidine; p-Aminoclonidine monohydrochloride', 'SMR000058965', 'Apraclonidine hydrochloride [USAN]', 'UNII-D2VW67N38H', 'Apraclonidine hydrochloride [USAN:USP]', '2-(4-Amino-2,6-dichloroanilino)-2-imidazoline hydrochloride', '2,6-Dichloro-N(sup 1)-(2-imidazolidinylidene)-1,4-benzenediamine hydrochloride', '2,6-Dichloro-N(sup 1)-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine monohydrochloride', 'SCHEMBL41138', 'MLS000028829', 'MLS006010230', 'CHEMBL1200379', 'DTXCID4025749', 'Tox21_111207', 'Tox21_500033', 'HY-12720A', 'MFCD00135922', 'p-Aminoclonidine hydrochloride, solid', 's6583', 'AKOS022175501', 'AKOS025401362', 'Apraclonidine hydrochloride (JAN/USP)', 'CCG-221337', 'DS-7631', 'LP00033', '2-yl)benzene-1,4-diamine hydrochloride', 'APRACLONIDINE HYDROCHLORIDE [MI]', 'APRACLONIDINE HYDROCHLORIDE [JAN]', 'NCGC00260718-01', '1,4-Benzenediamine, 2,6-dichloro-N(sup 1)-(4,5-dihydro-1H-imidazol-2-yl)-, monohydrochloride', 'AC-12705', 'BA164186', 'APRACLONIDINE HYDROCHLORIDE [MART.]', 'APRACLONIDINE HYDROCHLORIDE [USP-RS]', 'APRACLONIDINE HYDROCHLORIDE [WHO-DD]', 'CAS-73218-79-8', 'DB-055734', 'CS-0031120', 'EU-0100033', 'FT-0602878', '2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-', 'A 0779', 'C76333', 'D01008', 'APRACLONIDINE HYDROCHLORIDE [ORANGE BOOK]', 'A837749', 'A937077', 'APRACLONIDINE HYDROCHLORIDE [USP IMPURITY]', 'APRACLONIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000075247', 'SR-01000075247-1', 'Q27105817', '2-(4-Amino-2,6-dichlorophenylimino)imidazolidinehydrochloride', '2-[(2,6-dichloro-4-aminophenyl)imino]imidazolidine hydrochloride', 'Apraclonidine hydrochloride 100 microg/mL in Acetonitrile:Methanol', '2,6-bis(chloranyl)-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride', '2-((4-AMINO-2,6-DICHLOROPHENYL)IMINO) IMIDAZOLIDINE MONOHYDROCHLORIDE', 'ALO 2145', 'apraclonidine', 'Apraclonidine (hydrochloride)', '73218-79-8']"	244.028252	1.18548	missing	mcebio	pluskal_mce_1D2_O4_id
SCKYRAXSEDYPSA-UHFFFAOYSA-N	SCKYRAXSEDYPSA	Cc1cc(=O)n(O)c(C2CCCCC2)c1	Cc1cc(=O)n(O)c(C2CCCCC2)c1	CICLOPIROX	['CICLOPIROX', '29342-05-0', 'Loprox', 'Penlac', 'HOE 296b', 'cyclopirox', 'Ciclopiroxum', 'Terit', 'HOE-296b', '2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-', 'Ciclopirox gel', 'Loprox cream', 'Ciclopiroxum [INN-Latin]', 'Loprox Gel', '6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone', '6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one', 'Ciclodan', 'CNL8', 'HOE296b', 'EINECS 249-577-2', 'UNII-19W019ZDRJ', 'Ciclopirox (Penlac)', '19W019ZDRJ', 'CHEBI:453011', 'Loprox (TN)', '2(1H)-Pyridone, 6-cyclohexyl-1-hydroxy-4-methyl-', 'DTXSID9048564', 'Ciclopirox [USAN:USP:INN:BAN]', '29342-05-0 (free)', 'Stieprox', 'Ciclopiroxum (INN-Latin)', 'Ciclopirox Olamin', 'Ciclopirox-Olamin', 'CICLOPIROX (MART.)', 'CICLOPIROX [MART.]', '6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one', 'CICLOPIROX (USP-RS)', 'CICLOPIROX [USP-RS]', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone', '6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one', 'CICLOPIROX (EP MONOGRAPH)', 'CICLOPIROX [EP MONOGRAPH]', 'CICLOPIROX (USP MONOGRAPH)', 'CICLOPIROX [USP MONOGRAPH]', 'Ciclopirox (USAN:USP:INN:BAN)', 'MLS002153867', 'Penlac (TN)', 'Ciclopirox (USP/INN)', 'SMR001233223', 'Ciclopirox; 6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one', 'CICLOPIROX [MI]', 'CICLOPIROX [INN]', 'Prestwick0_000541', 'Prestwick1_000541', 'Prestwick2_000541', 'Prestwick3_000541', 'Spectrum2_000146', 'Spectrum3_000351', 'Spectrum4_000288', 'Spectrum5_000747', 'CICLOPIROX [USAN]', 'CICLOPIROX [VANDF]', '6-cyclohexyl-1-hydroxy-4-methyl-pyridin-2-one', 'CHEMBL1413', 'CICLOPIROX [WHO-DD]', 'SCHEMBL34424', 'BSPBio_000581', 'BSPBio_002041', 'KBioGR_000816', '6-Cyclohexyl-1-hydroxy-4-methyl-2-(1H)-pyridone', 'cid_38911', 'BIDD:GT0080', '(6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone)', 'SPBio_000252', 'SPBio_002502', 'BPBio1_000641', 'CICLOPIROX [ORANGE BOOK]', 'Ciclopirox, >=98% (HPLC)', 'DTXCID2028193', 'BDBM66087', 'GTPL11349', 'KBio3_001261', '6-CYCLOHEXYL-1-HYDROXY-4-METHYL-1H-PYRIDIN-2-ONE', 'D01AE14', 'G01AX12', 'HMS3656I12', 'BCP28530', 'HY-B0450', 'MFCD00599441', 's2528', 'AKOS015895717', 'AB06517', 'CCG-266632', 'DB01188', 'KS-5085', 'NCGC00017112-04', 'NCGC00017112-05', 'NCGC00017112-06', 'NCGC00017112-08', 'NCGC00017112-11', 'NCGC00178850-01', 'NCGC00178850-02', 'AC-24195', 'SBI-0206690.P002', 'HOE 296; HOE-296;Ciclopiroxum; Penlac', '1-hydroxy-4-methyl-6-cyclohexyl-2-pyridone', 'NS00010120', 'SW196923-5', '6-cyclohexyl-1-hydroxy-4-methyl-2-pyridinone', 'D03488', 'EN300-197928', 'AB00053438_09', 'AB00053438_10', 'AB00053438_11', 'A819878', 'Q419468', 'SR-05000001589-5', 'W-106995', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone #', 'BRD-K13044802-213-04-1', 'BRD-K13044802-213-09-0', 'Z1509504366', '2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-pyridone', 'Ciclopirox, European Pharmacopoeia (EP) Reference Standard', '2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-pyridinone', '2-azanylethanol;6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one', 'Ciclopirox, United States Pharmacopeia (USP) Reference Standard', 'DB-047566', 'FT-0602961', 'CICLOPIROX', 'Ciclopirox', '29342-05-0']	207.125929	3.232190000000002	positive	mcebio	pluskal_mce_1D2_O4_id
CHIFOSRWCNZCFN-UHFFFAOYSA-N	CHIFOSRWCNZCFN	CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]	CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]	PENDIMETHALIN	['PENDIMETHALIN', '40487-42-1', 'Pendimethaline', 'Penoxaline', 'Prowl', 'Penoxalin', 'Herbadox', 'Phenoxalin', 'Accotab', 'Stomp', 'Penoxyn', 'Sipaxol', 'Way Up', '3,4-Dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline', 'Go-Go-San', 'Benzenamine, N-(1-ethylpropyl)-3,4-dimethyl-2,6-dinitro-', 'N-(1-Ethylpropyl)-2,6-dinitro-3,4-xylidine', 'SWGC', 'Stomp 330D', 'Stomp 330E', 'N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitrobenzenamine', 'Southern Weed Grass Control', 'Pendimethalin D5', '3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline', 'N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline', 'AC 92553', '3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline', 'N-(3-Pentyl)-3,4-dimethyl-2,6-dinitroaniline', 'Aniline, 3,4-dimethyl-2,6-dinitro-N-(1-ethylpropyl)-', 'VL6L14C06U', 'DTXSID7024245', 'CHEBI:83569', 'N-(1-ethylpropyl)-3,4-dimethyl-2,6-dinitro-aniline', 'Tendimethalin', 'Wayup', 'DTXCID004245', 'Caswell No. 454BB', 'Pendimethaline [ISO-French]', 'CAS-40487-42-1', 'Pendimethalin [ISO]', 'Pendimethalin [ANSI:BSI:ISO]', 'HSDB 6721', 'EINECS 254-938-2', 'EPA Pesticide Chemical Code 108501', 'BRN 2157711', 'UNII-VL6L14C06U', 'Herbodox', '3,4-Xylidine, 2,6-dinitro-N-(1-ethylpropyl)-', 'Prowl 4E', 'Prowl(TM)', 'N-(1-Aethylpropyl)-2,6-dinitro-3,4-xylidin [German]', 'Prowl 3.3', 'Benzenamine, 3,4-dimethyl-2,6-dinitro-N-(1-ethylpropyl)-', 'N-(1-Aethylpropyl)-3,4-dimethyl-2,6-dinitroanilin [German]', 'Pre-M 60DG', 'PENDIMETHALIN [MI]', 'N-(1-Aethylpropyl)-2,6-dinitro-3,4-xylidin', 'PENDIMETHALIN [HSDB]', 'Oprea1_039175', 'SCHEMBL21821', 'BIDD:ER0107', 'N-(1-Aethylpropyl)-3,4-dimethyl-2,6-dinitroanilin', 'CHEMBL1256630', 'HY-B0862', 'Tox21_201896', 'Tox21_300867', 'MFCD00055332', 'AKOS001705353', 'AKOS040758114', 'NCGC00163941-01', 'NCGC00163941-02', 'NCGC00163941-03', 'NCGC00163941-04', 'NCGC00254771-01', 'NCGC00259445-01', 'LS-14236', 'Pendimethalin 1000 microg/mL in Acetone', 'Pendimethalin 1000 microg/mL in Toluene', 'DB-049600', 'Pendimethalin 10 microg/mL in Acetonitrile', 'Pendimethalin 100 microg/mL in Cyclohexane', 'CS-0012876', 'NS00000529', 'P1964', '3,4-dimethyl-2,6 -dinitro-N-3-pentylaniline', 'D92175', 'Prowl(R) (Pendimethaline), analytical standard', '3,4-Dimethyl-2,6-dinitro-N-(3-pentyl)aniline', 'EN300-7409229', 'Pendimethalin, PESTANAL(R), analytical standard', 'Q423895', '2,6-dinitro-N-(1-ethylpropyl)-3,4-dimethylaniline', 'N-(1-ethylpropyl)-2,6-dinitro-3,4-dimethyl-benzenamine', 'N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline #', 'Z3221533686', 'FT-0630611', 'FT-0673556', 'N-(3,4-dimethyl-2,6-dinitrophenyl)-N-(1-ethylpropyl)amine', 'PENDIMETHALIN', 'Pendimethalin', '40487-42-1']	281.137556	2.4690900000000005	missing	mcebio	pluskal_mce_1D2_O4_id
ICDQFUFDAFKCAX-UHFFFAOYSA-N	ICDQFUFDAFKCAX	Cc1c(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc(-c2n[nH]c(C)c2C)c(C)c1	Cc1c(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc(-c2n[nH]c(C)c2C)c(C)c1	TVB-3166	['TVB-3166', 'FASN-IN-3', 'FASN inhibitor 1', '1533438-83-3', '2097262-60-5', '4-(1-(5-(3,4-Dimethyl-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl)azetidin-3-yl)benzonitrile', '4-(1-(5-(4,5-Dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl)azetidin-3-yl)benzonitrile', '4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-azetidinyl]-benzonitrile', '4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile', '4-{1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]azetidin-3-yl}benzonitrile', 'starbld0000754', 'CHEMBL3923704', 'SCHEMBL15559827', 'BDBM244633', 'EX-A4622', 'HY-U00436', 's3576', 'TVB-3166?', 'AKOS040733375', 'AKOS040742789', 'BS-45242', 'DB-153395', 'CS-0035379', 'TVB-3166, >=98% (HPLC)', 'E74928', 'US9428502, 242', '4-[1-[5-(4,5-Dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]-3-azetidinyl]benzonitrile', 'TVB-3166', 'FASN-IN-3', '2097262-60-5']	384.195011	3.6586700000000025	both	mcebio	pluskal_mce_1D2_O4_id
ZKIAIYBUSXZPLP-UHFFFAOYSA-N	ZKIAIYBUSXZPLP	O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1	O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1	BREXPIPRAZOLE	['BREXPIPRAZOLE', '913611-97-9', 'OPC-34712', 'Rexulti', '7-(4-(4-(Benzo[b]thiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one', 'OPC 34712', 'Rxulti', 'UNII-2J3YBM1K8C', '2J3YBM1K8C', 'Brexpiprazole-d8', '7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one', 'C25H27N3O2S', 'DTXSID40238527', '7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one', 'MFCD27987920', '1427049-19-1', 'Brexpiprazole [USAN]', 'Brexpiprazole [USAN:INN]', 'brexpiprazol', 'brexpiprazolum', '2(1H)-Quinolinone, 7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl)butoxy]-; 7-[4-(4-(Benzo[b]thien-4-yl)-piperazin-1-yl)butoxy]-1H-quinolin-2-one; Brexpiprazole; OPC 34712', 'Rexulti (TN)', 'Brexpiprazole.2H2O', 'PS33 - Brexpiprazole', 'BREXPIPRAZOLE [MI]', 'BREXPIPRAZOLE [INN]', 'BREXPIPRAZOLE [JAN]', 'Brexpiprazole(OPC34712)', 'Brexpiprazole(OPC34712)?', 'Brexpiprazole; OPC-34712', 'BREXPIPRAZOLE [WHO-DD]', 'GTPL7672', 'SCHEMBL1037592', 'Brexpiprazole (JAN/USAN/INN)', 'CHEMBL2105760', 'SCHEMBL14772509', 'AMY6914', 'DTXCID90161018', 'N05AX16', 'CHEBI:134716', 'ZKIAIYBUSXZPLP-UHFFFAOYSA-N', 'HMS3885P12', 'BREXPIPRAZOLE [ORANGE BOOK]', 'BCP10218', 'BCP24077', 'EX-A2639', 'OPC34712', 's4639', 'AKOS025291100', 'AKOS037515802', 'CCG-269055', 'DB09128', 'SB16735', 'NCGC00378574-01', 'NCGC00378574-02', 'AC-30404', 'AS-56467', 'HY-15780', 'SY047420', 'FT-0712292', 'NS00073000', 'D10309', 'EN300-311582', 'Q2924764', 'Z2373117814', '7-[4-[4-(4-Benzothienyl)-1-piperazinyl]butoxy]quinolin-2(1H)-one', '2(1H)-Quinolinone, 7-(4-(4-benzo(b)thien-4-yl-1-piperazinyl)butoxy)-', '7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butyloxy)quinolin-2(1H)-one', '7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)-butoxy]-1H-quinolin-2-one', '7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-1H-quinolin-2-one', '7-[4-(4-Benzo[b]thiophen-4-ylpiperazin-1-yl)butoxy]-1H-quinolin-2-one', '7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one', 'Brexpiprazole-[d8]', 'DA-35913', 'A13527', '7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl)butoxy]- 2(1H)-Quinolinone', 'BREXPIPRAZOLE', 'Brexpiprazole', '913611-97-9']	433.182398	3.924030000000003	missing	mcebio	pluskal_mce_1D2_O5_id
FRPZMMHWLSIFAZ-UHFFFAOYSA-N	FRPZMMHWLSIFAZ	C=CCCCCCCCCC(=O)O	C=CCCCCCCCCC(=O)O	undecylenic acid	['undecylenic acid', '10-UNDECENOIC ACID', 'Undec-10-enoic acid', '112-38-9', 'Undecenoic acid', '10-Hendecenoic acid', 'Desenex', 'Renselin', 'Sevinon', 'Declid', '10-Undecylenic acid', '9-Undecylenic acid', 'Undecyl-10-enic acid', 'FEMA No. 3247', 'undecylenate', 'Kyselina undecylenova', 'Caswell No. 901', 'UNDECEN-10-ACID-1', 'Undecenoic acid, omega-', 'Undecylenic acid [JAN]', 'Hendecenoic acid, omega-', 'omega-undecenoic acid', 'NSC 2013', 'omega-hendecenoic acid', '10-Henedecenoic acid', 'CHEBI:35045', 'undecelinic acid', '10-Hendecenoic', '10-Undecensaeure', 'NSC-2013', 'EINECS 203-965-8', 'n-Undecylenic acid', 'UNII-K3D86KJ24N', 'Undecen-10-saeure', 'Cruex', 'EPA Pesticide Chemical Code 085501', 'BRN 1762631', 'K3D86KJ24N', 'Cruex (TN)', 'Kyselina 9-decen-1-karboxylova', 'acide 10-undecylique', 'acido 10-undecenoico', '1333-28-4', 'DTXSID8035001', 'acide 10-undecanoique', 'AI3-02065', 'NSC2013', 'MFCD00004442', 'Undecylenic acid (JAN/USP)', 'Undecylenic acid [USP:JAN]', 'DTXCID6015001', 'EC 203-965-8', '4-02-00-01612 (Beilstein Handbook Reference)', 'Undesine', 'C11:1n-1', 'NCGC00159425-02', 'NCGC00159425-04', 'Undecylenic acid (USP:JAN)', 'UNDECYLENIC ACID (II)', 'UNDECYLENIC ACID [II]', 'UNDECENOIC ACID (MART.)', 'UNDECENOIC ACID [MART.]', 'Undecenoicacid', 'UNDECYLENIC ACID (USP-RS)', 'UNDECYLENIC ACID [USP-RS]', 'UNDECYLENIC ACID (EP MONOGRAPH)', 'UNDECYLENIC ACID [EP MONOGRAPH]', 'UNDECYLENIC ACID (USP MONOGRAPH)', 'UNDECYLENIC ACID [USP MONOGRAPH]', '96451-28-4', 'CAS-112-38-9', 'Kyselina undecylenova [Czech]', '10-Undecenoic acid, 98%', 'Kyselina 9-decen-1-karboxylova [Czech]', 'Desinex', 'Micocilen', 'Tobcharm', 'HongocuraM', 'HongocuraS', 'Antifungal Pen', 'undecylenic-acid', 'Remedy Nails', 'Anti-Fungal Pen', 'Rite Aid Fungal', 'Undecylenenic acid', 'MicocilenAntifungal', 'Topcare Antifungal', 'Antifungal Solution', 'Diabetic Antifungal', 'Anti-Fungal Liquid', 'Fungicure LiquidGel', '10-Undecenic acid', 'Antifungal Nail Pen', 'EINECS 215-583-9', 'EmoniNail Antifungal', 'Hongocura Pinceladas', 'n-UNDECYLENIC ACID (10-1)', 'Zinc Undecylenate (undecylenic acid)', 'Anti-Fungal PenCVS', '10-undeceneoic acid', 'Flexitol Anti Fungal', 'TERPENICOL', 'Zeta Clear Antifungal', 'NU CALMAR', 'HC Max Hongo CuraMS', 'Undecylenic Acid Liquid', 'Undecylenic acid, USAN', 'FungicureMaximum Strength', 'Premier Value Antifungal', 'FUNGWAY Fungus Clearing', 'Anti-Fungal Nail Solution', 'Good Neighbor Anti-Fungal', 'Tineacide Physician Formula', 'Fiore Rx Antifungal ProPen', 'Sally HansenNo More Fungus', 'Hongo KillerNail and Fungus', 'NCIOpen2_002642', 'UNDECYLENATE [VANDF]', 'WLN: QV9U1', 'Direct Naturals Fungus Clear', 'SCHEMBL17827', 'UNDECYLENIC ACID [MI]', 'Pinceladas Para Hongos Navarro', 'Maximum Strength Antifungal Pen', 'Diabetic Antifungal Professional', 'UNDECYLENIC ACID [INCI]', 'CHEMBL1276010', 'Myco Nail A Antifungal Solution', 'UNDECYLENIC ACID [VANDF]', 'FEMA 3247', 'Undecylenic acid, >=95%, FG', 'Undecylenic acid, >=96%, FG', 'TopCare AntifungalMaximum Strength', 'UNDECYLENIC ACID [WHO-DD]', 'HMS2093L21', 'Pharmakon1600-01505468', 'Fungicure Anti-Fungal Liquid 25%', 'Human Science Antifungal Foot Care', '10-UNDECENOIC ACID [FHFI]', 'HY-B0914', 'PURESKIN FUNGAL NAIL RENEWAL', 'Tox21_111657', 'Tox21_300383', 'BDBM50248304', 'Fungi Nail Toe and Foot Anti-Fungal', 'LMFA01030036', 'NSC759153', 'Pinceladas Goyescas OriginalFungicide', 's9452', 'Dermaced Maximum Strength Anti-Fungal', 'FUNGINIX ANTI-FUNGAL TREATMENT', 'maximum strengthantifungal nail liquid', 'AKOS009031595', 'Tox21_111657_1', 'CCG-213461', 'DB11117', 'ELON Dual Defense Anti Fungal Formula', 'NSC-759153', 'PB48616', 'Undecylenic acid; Undec-10-enoic acid', '10-Undecenoic acid, analytical standard', 'Premier Value AntifungalMaximum Strength', 'Botanimedix OnychoRX Antifungal Nail Gel', 'ETERNAL SPIRIT BEAUTY FUNGI FRESH', 'NCGC00159425-03', 'NCGC00159425-05', 'NCGC00159425-09', 'NCGC00254296-01', 'Undecylenic acid, natural, >=97%, FG', 'FLUSH Maximum Strength Antifungal formula', 'NCI60_001670', 'SBI-0206806.P001', 'SBI-0206806.P002', 'CVS Maximum Strength Anti-Fungal Pen 25%', 'Maximum Strength Antifungal Liquid Solution', 'Nutra Nail FUNGI FREE Antifungal Treatment', 'CVS PharmacyAnti-fungal Pen Maximum Strength', 'NS00009009', 'U0007', 'EN300-20666', 'Fiore Rx Coral Sorbet Antifungal Nail Polish', 'Pinceladas Goyescas OriginalBrush on Fungicide', '10-Undecenoic acid, purum, >=97.0% (GC)', 'D02159', 'P19683', 'AB00630892_02', 'CVS MAXIMUM STRENGTH ANTI FUNGAL PEN 25', 'Fiore Rx CranApple Crush Antifungal Nail Polish', 'Fiore Rx Pixie Dust Pink Antifungal Nail Polish', 'Fiore Rx Antifungal Nail Lacquer Red Velvet Cake', 'Fiore Rx Rock Candy Clear Antifungal Nail Lacquer', 'Q420346', 'SR-05000002050', '10-Undecenoic acid, Vetec(TM) reagent grade, 98%', 'Fiore Rx Almond Milk Matte Antifungal Nail Lacquer', 'Fiore Rx Eggplant My Garden Antifungal Nail Polish', 'Fiore Rx Pink Peppermint Pie Antifungal Nail Polish', 'RIte AidMaximum Strength Foot Care Anti-fungal Pen', 'SR-05000002050-1', 'W-200840', 'F0001-0258', 'Z104479700', 'CVS PharmacyMaximum Strength Antifungal Liquid with Aloe and Vitamin E', 'Undecylenic acid, United States Pharmacopeia (USP) Reference Standard', '10-Undecenoic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, 98-100.5%', 'InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13', 'BBL027462', 'STK801548', 'FT-0607203', 'undecylenic acid', '10-Undecenoic acid', '112-38-9']	184.14633	3.377800000000001	missing	mcebio	pluskal_mce_1D2_O5_id
ACWZRVQXLIRSDF-UHFFFAOYSA-N	ACWZRVQXLIRSDF	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F	Binimetinib	['Binimetinib', '606143-89-9', 'MEK162', 'ARRY-162', 'Mektovi', 'ARRY-438162', 'MEK-162', '5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide', 'NVP-MEK162', 'binimetinibum', 'ARRY 162', 'Binimetinib (MEK-162)', 'ARRY 438162', 'MEK162 (ARRY-162, ARRY-438162)', 'UNII-181R97MR71', 'MEK162(Binimetinib)', '181R97MR71', 'CHEBI:145371', 'MFCD22124525', 'Binimetinib (MEK162, ARRY-162, ARRY-438162)', '5-((4-bromo-2-fluorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide', '6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', '4-Quinazolinamine, N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-[[(3aa,5a,6aa)-octahydro- 2-methylcyclopenta[c]pyrrol-5-yl]methoxy]-', '5-(4-Bromo-2-fluoroanilino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide', '5-((4-bromo-2-fluorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide.', '5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide', '6-[(4-bromo-2-fluorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', 'N-(2-hydroxyethoxy)-4-fluoro-5-(2-fluoro-4-bromophenylamino)-1-methyl-1H-benzoimidazole-6-carboxamide', 'Binimetinib [USAN:INN]', 'C17H15BrF2N4O3', '1H-BENZIMIDAZOLE-6-CARBOXAMIDE, 5-((4-BROMO-2-FLUOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-', '1H-Benzimidazole-6-carboxamide, 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', '5-((4-bromo-2-fluorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide', '5-((4-BROMO-2-FLUOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', '5-(4-BROMO-2-FLUOROPHENYLAMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZO(D)IMIDAZOLE-6-CARBOXAMIDE', '5-(4-Bromo-2-fluorophenylamino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide', 'Mektovi (TN)', 'ARRY-162; ARRY-438162; MEK 162; ARRY 162; ARRY 438162', 'Binimetinib; Mek162', 'BINIMETINIB [MI]', 'Binimetinib (MEK162)', 'BINIMETINIB [INN]', 'BINIMETINIB [JAN]', 'Binimetinib (JAN/USAN)', 'BINIMETINIB [USAN]', 'BINIMETINIB [WHO-DD]', 'MLS006011180', 'SCHEMBL570088', 'GTPL7921', 'CHEMBL3187723', 'AMY9056', 'BINIMETINIB [ORANGE BOOK]', 'DTXSID70209422', 'L01XE41', 'MEK 162', 'ACWZRVQXLIRSDF-UHFFFAOYSA-N', 'ARRY-162,MEK-162', 'BDBM520649', 'HMS3652J14', 'HMS3747G09', 'BCP06780', 'EX-A1024', 'NSC764042', 'NSC788187', 'NSC799361', 's7007', 'AKOS026750517', 'CCG-269133', 'CS-0627', 'DB11967', 'NSC-764042', 'NSC-788187', 'NSC-799361', 'SB16501', 'NCGC00345804-01', 'NCGC00345804-10', '1073666-70-2', 'AC-29023', 'AS-16706', 'HY-15202', 'SMR004702949', 'SY284756', 'cas:606143-89-9;MEK162', 'NS00072273', 'SW219910-1', 'D10604', 'EN300-7411873', 'Binimetinib;MEK-162; ARRY-162;ARRY-438162', 'J-516581', 'Q19903515', 'US11147816, Binimetinib (ARRY-162, ARRY-438162)', '5-((4-BROMO-2-FLUOROPHENYLAMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZO (D) IMIDAZOLE-6-CARBOXAMIDE', '5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methylbenzimidazole-6-carboxamide', '6-(4-bromo-2-fluorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxyethyoxy)-amide', 'QO7', '6-(4-bromo-2-fluorophenylamino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-3H-benzo[d]imidazole-5-carboxamide', 'DA-35030', 'FT-0697088', '5-[(4-Bromo-2-Fluorophenyl)Amino]-4-Fluoro-N-(2-Hydroxyethoxy)-1-Methyl-1H-Benzimidazole-6-Carboxami', 'MEK162; ARRY-162; ARRY-438162', 'Binimetinib', 'Binimetinib', '606143-89-9']	440.029559	1.7669499999999996	both	mcebio	pluskal_mce_1D2_O5_id
JVOZATDVXUSPKC-UHFFFAOYSA-N	JVOZATDVXUSPKC	NCCNC(=O)C(CN)(CCCc1ccccc1)CCCc1ccccc1	NCCNC(=O)C(CN)(CCCc1ccccc1)CCCc1ccccc1	LTX-401	['LTX-401', '1262851-70-6', 'CHEMBL1739522', 'SCHEMBL14680971', 'PD156749', 'N-(2-aminoethyl)-2-(aminomethyl)-5-phenyl-2-(3-phenylpropyl)pentanamide', 'LTX-401 (dihydrochloride)', 'HY-101949', 'CS-0022207', 'LTX-401', 'LTX-401 (dihydrochloride)', None]	367.262363	2.9427800000000017	positive	mcebio	pluskal_mce_1D2_O5_id
CPMDPSXJELVGJG-UHFFFAOYSA-N	CPMDPSXJELVGJG	COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2	COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2	Nintedanib	['Nintedanib', 'Vargatef', '656247-17-5', 'Intedanib', 'BIBF-1120', '928326-83-4', 'BIBF 1120', 'BIBF1120', 'Nintedanib (BIBF 1120)', '1160294-26-7', '(Z)-methyl 3-((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxylate', 'CID 9809715', 'G6HRD2P839', 'CHEBI:85164', 'Methyl (3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate', '(Z)-Methyl 3-((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)-phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxylate', 'Methyl (3Z)-3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylidene)-2-oxo-2,3-dihydro-1h-indole-6-carboxylate', 'methyl (3Z)-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate', 'methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate', '1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester', 'methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate', 'Nintedanib [INN]', 'Nintedanib [USAN]', 'Nintedanib [USAN:INN]', 'UNII-G6HRD2P839', 'Vargatef Base', 'Nintedanib- Bio-X', 'Nintedanib, Free Base', 'BIBF1120,Vargatef', 'Nintedanib (free base)', 'INTEDANIB [MI]', 'Nintedanib (USAN/INN)', 'NINTEDANIB [VANDF]', 'NINTEDANIB [WHO-DD]', 'MLS006010165', 'SCHEMBL431006', 'SCHEMBL431007', 'US10669235, Nintedanib', 'GTPL5936', 'SCHEMBL1535871', 'OFEV COMPONENT NINTEDANIB', 'CHEMBL2136735', 'SCHEMBL25226025', 'CHEBI:91413', 'HSDB 8339', 'AMY9163', 'DTXSID20918936', 'EX-A341', 'XZXHXSATPCNXJR-ZIADKAODSA-N', 'BDBM445209', 'DTXSID201025948', 'HMS3244B06', 'HMS3244B10', 'HMS3244B14', 'HMS3295K01', 'HMS3654A05', 'BCP01744', 'BCP09316', 'EX-A2818', 'NINTEDANIB COMPONENT OF OFEV', 'BDBM50026612', 'MFCD11974012', 'NSC756659', 'NSC757442', 'NSC800805', 's1010', 'AKOS005145820', 'AKOS025401745', 'AKOS026750205', 'AM84929', 'BCP9000405', 'CCG-264775', 'CS-0104', 'DB09079', 'KS-1434', 'NSC-756659', 'NSC-757442', 'NSC-800805', 'SB11190', 'NCGC00263156-01', 'NCGC00263156-02', 'NCGC00263156-13', 'NCGC00263156-14', 'NCGC00389321-03', 'AC-25071', 'BN164249', 'HY-50904', 'SMR004701273', 'FT-0670358', 'FT-0772497', 'NS00040680', 'NS00099369', 'SW218301-2', 'D10481', 'EN300-188528', 'J-502642', 'BRD-K49075727-001-01-0', 'Q15149723', 'Q27163267', 'Z2756516920', '(Z)-Methyl 3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate', '1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)-; 1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)- (9CI); BIBF 1120; Nintedanib; Ofev; Vargatef', '3-[[4-[methyl-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid methyl ester', '3-Z-[1-(4-(N-((4-methyl-piperazin-1-yl)-methylcarbonyl)-N-methyl-amino)-anilino)-1-phenyl-methylene]-6-methoxycarbonyl-2-indolinone', 'Methyl 2-hydroxy-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-3H-indole-6-carboxylate', 'methyl 3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate', 'BIBF1120 (Vargatef)', 'Nintedanib (Intedanib)', 'Bibf1120 - Vargatef', 'EC-000.2311', '656247-18-6', 'Nintedanib esylate', 'BIBF 1120 esylate', 'Nintedanib ethanesulfonate', 'Nintedanib Ethanesulfonate Salt', 'Nintedanib Esilate', 'OFEV', 'Nintedanib esylate [USAN]', '(3Z)-2,3-Dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-1H-indole-6-carboxylic acid methyl ester ethanesulfonate', 'BIBF 1120 (esylate)', '42F62RTZ4G', 'CHEBI:85170', 'MFCD26142360', '(Z)-methyl 3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate ethanesulfonate', 'ethanesulfonic acid;methyl (3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate', 'ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate', 'Methyl (3Z)-3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino) (phenyl)methylidene)-2-oxo-2,3-dihydro-1H-indole-6-carboxylate ethanesulfonate', 'UNII-42F62RTZ4G', 'SCHEMBL753253', 'SCHEMBL2278759', 'CHEMBL3039504', 'Nintedanib, Ethanesulfonate Salt', 'DTXSID40215873', 'BCP09963', 'EX-A4150', 'NINTEDANIB ESILATE [WHO-DD]', 'NSC753000', 's5234', 'AKOS025149444', 'AKOS025402006', 'CCG-270328', 'CS-3475', 'KS-1447', 'NSC-753000', 'NINTEDANIB ESYLATE [ORANGE BOOK]', 'AC-28120', 'HY-11106', 'SY116066', 'DB-125760', 'FT-0696830', 'A16197', 'Nintedanib Ethanesulfonate (Intedanib Ethanesulfonate)', 'Q27158380', '1H-Indole-6-carboxylic acid, 2,3-dihydro-3-(((4-(methyl(2-(4-methyl-1-piperazinyl)acetyl)amino)phenyl)amino)phenylmethylene)-2-oxo-, methyl ester, (3Z)-, ethanesulfonate (1:1)', 'ethanesulfonic acid;methyl (3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-pheny', 'methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate ethanesulfonate', 'Nintedanib', 'Nintedanib esylate', '656247-18-6']	539.253255	2.22322	both	mcebio	pluskal_mce_1D2_O5_id
IYPHPQODKSHEHV-UHFFFAOYSA-N	IYPHPQODKSHEHV	O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1	O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1	PHPS1	['PHPS1', '314291-83-3', 'PHPS 1', '4-[(2E)-2-[3-(4-nitrophenyl)-5-oxo-1-phenylpyrazol-4-ylidene]hydrazinyl]benzenesulfonic acid', 'CHEMBL1765357', '4-(2-(3-(4-nitrophenyl)-5-oxo-1-phenyl-1H-pyrazol-4(5H)-ylidene)hydrazinyl)benzenesulfonic acid', 'CID 5757178', 'PHPS1 sodium salt', '4-{2-[(4E)-3-(4-nitrophenyl)-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}benzene-1-sulfonic acid', 'starbld0000784', 'SCHEMBL2082157', 'SCHEMBL2082159', 'EX-A7998', 'BDBM50342004', 'STK075380', 'AKOS000486732', 'AKOS003244867', 'AKOS040749204', 'BS-45663', 'HY-112368', 'CS-0045299', 'EN300-267880', 'EN300-22990109', 'J-018419', 'J-018420', 'Z57200071', '(E)-4-(2-(3-(4-nitrophenyl)-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl)benzenesulfonic acid', '4-((3-(4-Nitrophenyl)-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazenyl)benzenesulfonic acid', '4-(2-(3-(4-nitrophenyl)-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazineyl)benzenesulfonic acid', '4-{(2Z)-2-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazinyl}benzenesulfonic acid', '4-{2-[3-(4-nitrophenyl)-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}benzene-1-sulfonic acid', 'PHPS-1', '1177131-02-0', 'PHPS1 (sodium)', 'HY-125108', 'CS-0089338', '4-[2-[1,5-Dihydro-3-(4-nitrophenyl)-5-oxo-1-phenyl-4H-pyrazol-4-ylidene]hydrazinyl]benzenesulfonic acid sodium salt', 'PHPS1', 'PHPS1 (sodium)', '1177131-02-0']	465.074304	3.482920000000002	negative	mcebio	pluskal_mce_1D2_O5_id
ZQPPMHVWECSIRJ-KTKRTIGZSA-N	ZQPPMHVWECSIRJ	CCCCCCCCC=CCCCCCCCC(=O)O	CCCCCCCC/C=C\CCCCCCCC(=O)O	oleic acid	"['oleic acid', '112-80-1', 'cis-9-Octadecenoic acid', 'oleate', 'Elaidoic acid', 'cis-Oleic acid', 'Wecoline OO', '(Z)-Octadec-9-enoic acid', 'Vopcolene 27', 'Glycon wo', 'Glycon RO', 'Oelsauere', 'Pamolyn 100', 'Groco 5l', 'Groco 2', 'Groco 4', 'Groco 6', 'Tego-oleic 130', 'Emersol 211', '9Z-Octadecenoic acid', 'Metaupon', 'Pamolyn', 'cis-Octadec-9-enoic acid', 'Industrene 105', 'Industrene 205', 'Industrene 206', 'Oleinic acid', 'Z-9-Octadecenoic acid', '9-Octadecenoic acid (Z)-', ""L'Acide oleique"", 'Emersol 210', 'Emersol 213', 'Emersol 6321', 'Extraolein 90', 'Oleine 7503', 'Elaic acid', 'Emersol 205', 'Emersol 233LL', '9-Octadecenoic acid (9Z)-', '9-Octadecenoic acid, (Z)-', 'Priolene 6906', 'White oleic acid', 'Hy-phi 1055', 'Hy-phi 1088', 'Hy-phi 2066', 'Hy-phi 2088', 'Hy-phi 2102', 'Wochem no. 320', '(9Z)-octadec-9-enoic acid', 'Extra Oleic 80R', 'Extra Oleic 90', 'Extra Oleic 99', 'Extra Olein 80', 'Extra Olein 90R', 'Lunac O-CA', 'Lunac O-LL', 'Lunac O-P', 'Emersol 220 white oleic acid', 'FEMA No. 2815', 'Priolene 6907', 'Priolene 6928', 'Priolene 6930', 'Priolene 6933', '9-octadecenoic acid', 'Emersol 6313NF', 'delta9-cis-Oleic acid', 'Oleic acid, pure', 'FEMA Number 2815', 'Oelsaeure', 'Oleic acid (natural)', 'Acide oleique', 'Caswell No. 619', 'Elainic acid', 'cis-Oleate', 'Emersol 221 low titer white oleic acid', 'K 52', '9-cis-Octadecenoic acid', '(9Z)-Octadecenoic acid', 'HSDB 1240', '(9Z)-9-Octadecenoic acid', 'Priolene 6936', 'CCRIS 682', 'NAA 35', 'CHEBI:16196', '9,10-Octadecenoic acid', '(Z)-9-Octadecanoic acid', 'UNII-2UMI9U37CP', '9-Octadecenoic acid, cis-', 'cis-delta(sup 9)-Octadecenoic acid', 'NSC 9856', 'NSC-9856', 'D 100', 'EINECS 204-007-1', '2UMI9U37CP', 'Edenor ATiO5', 'Edenor FTiO5', 'Oleic acid [NF]', 'EPA Pesticide Chemical Code 031702', 'Oleic acid, natural', 'Osteum', '9-octadecylenic acid', 'BRN 1726542', 'Emersol 213NF', 'Emersol 214NF', 'Emersol 233', 'OLEICACID', '18:1Delta9cis', 'cis-Delta(9)-octadecenoic acid', 'DTXSID1025809', 'AI3-01291', 'C18:1n-9', '.delta.9-cis-Oleic acid', '9-(Z)-octadecenoic acid', '9 Octadecenoic Acid', 'cis-.delta.9-Octadecenoate', 'FA 18:1', 'CHEMBL8659', 'cis-delta9-octadecenoic acid', 'Delta9-cis-Octadecenoic acid', 'DTXCID705809', 'cis-.delta.9-Octadecenoic acid', 'C18:1', 'NSC9856', '4-02-00-01641 (Beilstein Handbook Reference)', 'Oleic acid (NF)', 'ENDOCINE COMPONENT OLEIC ACID', 'MFCD00064242', '99148-48-8', 'C18:1 n-9', 'Octadec-9-enoic acid', 'NCGC00091119-02', 'cis 9 Octadecenoic Acid', '18:1 n-9', 'OLEIC ACID (II)', 'OLEIC ACID [II]', 'cis-9-octadecenoate', '(9Z)- Octadecenoic acid', '18:1(n-9)', 'OLEIC ACID (MART.)', 'OLEIC ACID [MART.]', 'Wecoline OO (VAN)', 'OLEIC ACID (EP MONOGRAPH)', 'OLEIC ACID [EP MONOGRAPH]', 'Acide oleique [French]', ""l'Acide oleique [French]"", 'CAS-112-80-1', 'SMR000326739', 'Sulfurized oleic acid', 'Sulphurized oleic acid', 'Oleic acid, sulfurized', 'Distoline', 'Oleinate', 'oleaic acid', 'Rapinic acid', '1gni', '1hms', '1vyf', '2lkk', 'Oleic acid Liquid', 'Lunac OA', 'Industrene 104', 'Z-9-Octadecenoate', 'EINECS 270-164-8', 'Oleic acid, p.a.', 'Pamolyn 125', 'Priolene 6900', '9,10-Octadecenoate', '9-Octadecenoic acid (Z)-, sulfurized', 'Oleic acid (8CI)', 'oleic acid extra pure', 'cis-Octadec-9-enoate', 'Pamolyn 100 FG', 'Pamolyn 100 FGK', '9-(Z)-octadecenoate', 'Emersol 7021', '9-Octadecenoic acid (9Z)-, sulfurized', '(Z)-9-Octadecanoate', 'Emersol 6313 NF', 'Emersol 6333 NF', 'Oleic acid-9,10-t', '(9Z)-9-Octadecenoate', 'z-octadeca-9-enoic acid', 'OLEIC ACID [MI]', 'INDUSTRENE 106', 'OLEIC ACID [FCC]', 'Epitope ID:187036', 'OLEIC ACID [FHFI]', 'OLEIC ACID [HSDB]', 'OLEIC ACID [INCI]', 'Oleic acid, natural, FCC', 'Emersol 220 White Oleate', 'OLEIC ACID [VANDF]', 'Oleic acid, technical grade', 'SCHEMBL1138', 'Fatty Acid 18:1 n-9', 'WLN: QV8U9-C', 'OLEIC ACID [USP-RS]', 'OLEIC ACID [WHO-DD]', 'MLS001056779', 'MLS002153498', 'MLS002454427', '9-octadecenoic acid, (9Z)-', 'FEMA NUMBER 2815.', '(9Z)-9-Octadecenoic acid #', 'GTPL1054', 'NAA 34', 'Oleic acid, analytical standard', 'CIS-9-OCTADECANOIC ACID', '9,10-OCTADECANOIC ACID', 'Oleic acid, >=93% (GC)', 'Oleic acid, >=99% (GC)', 'REGID_for_CID_445639', 'Oleic acid, natural, tech grade', 'DELTA(9)-CIS-OLEIC ACID', '1g74', 'HMS2234O13', 'HMS3649H21', 'HMS3885H18', 'Oleic acid, technical grade, 90%', 'HY-N1446', 'Tox21_111086', 'Tox21_201967', 'Tox21_303324', 'BDBM50150484', 'cis-9-Octadecenoic acid;Elainic acid', 'HSCI1_000362', 'LMFA01030002', 's4707', '9-Octadecenoic acid (9Z)- (9CI)', 'cis-9-Octadecenoic-9,10-3H2 acid', 'Emersol 221 Low Titer White Oleate', 'AKOS017343225', 'cis-.delta.(sup 9)-Octadecenoic acid', 'AT13415', 'CCG-267270', 'inverted exclamation markY99% (HPLC)', 'Oleic acid; (Z)-Octadec-9-enoic acid', 'USEPA/OPP Pesticide Code: 031702', '9-Octadecenoic-9,10-t2 acid, (Z)-', 'NCGC00091119-01', 'NCGC00091119-03', 'NCGC00257233-01', 'NCGC00259516-01', '68412-07-7', 'AC-33767', 'AS-16066', 'BP-24023', 'CIS-8-HEPTADECYLENECARBOXYLIC ACID', 'FA(18:1(9Z))', 'Oleic acid, SAJ first grade, >=70.0%', 'CIS-DELTA(SUP 9)-OCTADECANOIC ACID', 'Oleic acid, Selectophore(TM), >=99.0%', 'CS-0016886', 'NS00010823', 'O0011', 'O0180', 'OLEIC ACID (CONSTITUENT OF SPIRULINA)', 'C00712', 'D02315', 'EN300-306800', 'Oleic acid, from suet, natural, >=60% (GC)', 'AB00641912_08', 'OLEIC ACID (CONSTITUENT OF SAW PALMETTO)', '9-Octadecenoic-9,10-t2 acid, (9Z)- (9CI)', 'A894525', 'OLEIC ACID (CONSTITUENT OF FLAX SEED OIL)', 'Oleic acid, suitable for cell culture, BioReagent', 'Q207688', 'SR-01000780573', 'OLEIC ACID (CONSTITUENT OF BORAGE SEED OIL)', 'OLEIC ACID (CONSTITUENT OF SPIRULINA) [DSC]', 'SR-01000780573-6', '9-Octadecenoic acid(Z)-,oxidized,sulfonated,sodium salts', 'F0001-0262', 'OLEIC ACID (C18:1) (CONSTITUENT OF KRILL OIL)', 'OLEIC ACID (CONSTITUENT OF EVENING PRIMROSE OIL)', 'OLEIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Oleic acid, certified reference material, TraceCERT(R)', 'Z2412194967', 'Oleic acid, European Pharmacopoeia (EP) Reference Standard', '459CE4C0-C836-4249-8E2D-69874B714E9C', 'Oleic acid, United States Pharmacopeia (USP) Reference Standard', 'Oleic acid, meets analytical specification of Ph, Eur., 65.0-88.0% (GC)', 'Oleic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Oleic Acid-Water Soluble, powder, BioReagent, suitable for cell culture', 'Ole', '143-19-1', 'Sodium oleate', 'Oleic acid sodium salt', 'Oleic acid, sodium salt', 'Oleate, sodium', 'Sodiumoleate', 'Sodium 9-octadecenoate, (Z)-', '16558-02-4', '9-Octadecenoic acid (Z)-, sodium salt', 'sodium (Z)-octadec-9-enoate', 'sodium;(Z)-octadec-9-enoate', 'MFCD00004438', 'CHEBI:81860', '399SL044HN', 'Eunatrol', 'Olate flakes', 'CCRIS 1964', 'HSDB 758', 'Sodium 9-octadecenoate', 'EINECS 205-591-0', 'oleate sodium', '9-Octadecenoic acid (9Z)-, sodium salt', '9-Octadecenoic acid, sodium salt, (Z)-', 'UNII-399SL044HN', 'AI3-19806', 'sodium (9Z)-octadec-9-enoate', 'Oleic acid sodium', '9-Octadecenoic acid, sodium salt', 'cis-9-Octadecenoic acid sodium salt', 'Oleic acidsodium salt', 'Sodium oleate, >=99%', 'SCHEMBL3582', 'C18H33NaO2', 'SODIUM OLEATE [HSDB]', 'SODIUM OLEATE [INCI]', 'SODIUM OLEATE [MART.]', 'SODIUM OLEATE [WHO-DD]', 'CHEMBL3527599', 'DTXSID7021077', 'HY-N1446B', 'OLEATE SODIUM [GREEN BOOK]', 'OLEIC ACID SODIUM SALT [MI]', 'Sodium oleate, >=98.5% (GC)', 'AKOS017345104', 'Sodium oleate, >=95% (capillary GC)', 'AS-10421', 'E-470(II)OLEIC ACID, SODIUM SALT', 'CS-0107318', 'INS-470(II)OLEIC ACID, SODIUM SALT', 'O0057', 'C18601', 'INS NO.470(II)OLEIC ACID, SODIUM SALT', '9-Octadecenoic acid (9Z)-, sodium salt (1:1)', 'A885003', 'Q17397737', 'Oleic acid sodium;9-cis-Octadecenoic acid sodium;9Z-Octadecenoic acid sodium', 'Oleic acid (sodium); 9-cis-Octadecenoic acid (sodium); 9Z-Octadecenoic acid (sodium)', 'oleic acid', 'Sodium oleate', '143-19-1']"	282.25588	6.108500000000007	missing	mcebio	pluskal_mce_1D2_O5_id
CFSAYQVTXBMPRF-LJQANCHMSA-N	CFSAYQVTXBMPRF	CC(O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	C[C@@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	(R)-UT-155	['(R)-UT-155', '2031161-54-1', '1H-Indole-1-propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-5-fluoro-alpha-hydroxy-alpha-methyl-, (alphaR)-', 'CHEMBL4475765', '(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide', 'SCHEMBL18171667', 'CFSAYQVTXBMPRF-LJQANCHMSA-N', 'DTXSID401118315', 'BDBM50529678', 'AKOS040740967', 'HY-112895A', 'MS-26931', 'CS-0084767', 'G16600', '(I+/-R)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-5-fluoro-I+/--hydroxy-I+/--methyl-1H-indole-1-propanamide', '(alphaR)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-5-fluoro-alpha-hydroxy-alpha-methyl-1H-indole-1-propanamide', '(R)-UT-155', '(R)-UT-155', '2031161-54-1']	405.11004	3.1421300000000016	negative	mcebio	pluskal_mce_1D2_O5_id
OCNJYMSNHNAZON-UHFFFAOYSA-N	OCNJYMSNHNAZON	O=C(Nc1c(Br)scc1S(=O)(=O)c1ccccc1)c1ccccc1Cl	O=C(Nc1c(Br)scc1S(=O)(=O)c1ccccc1)c1ccccc1Cl	BNTA	['BNTA', '685119-25-9', 'N-[2-bromo-4-(phenylsulfonyl)-3-thienyl]-2-chlorobenzamide', 'N-(2-bromo-4-(phenylsulfonyl)thiophen-3-yl)-2-chlorobenzamide', 'MLS000859168', 'CHEMBL1897249', 'HMS2796B17', 'N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide', 'AKOS040758291', 'CCG-251945', 'MS-28334', 'SMR000459347', 'HY-136651', 'CS-0132822', 'G13264', 'BNTA', 'BNTA', '685119-25-9']	454.905225	4.597760000000002	positive	mcebio	pluskal_mce_1D2_O5_id
JQULIQJSYPZQMA-UHFFFAOYSA-N	JQULIQJSYPZQMA	Cc1cc(Oc2c(C(=O)N3CCN(C4CC4)c4ccccc43)cncc2)c(C)cc1	Cc1cc(Oc2c(C(=O)N3CCN(C4CC4)c4ccccc43)cncc2)c(C)cc1	TC-G 1005	['TC-G 1005', '1415407-60-1', '(4-Cyclopropyl-3,4-dihydro-1(2H)-quinoxalinyl)[4-(2,5-dimethylphenoxy)-3-pyridinyl]methanone', 'CHEMBL2181226', '(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,5-dimethylphenoxy)pyridin-3-yl]methanone', 'HMS3872E03', 'BCP21245', 'EX-A4487', 'BDBM50399966', 'TC-G-1005', 'AKOS025293488', 'MS-26774', 'HY-110173', 'CS-0033037', 'G15845', '1-cyclopropyl-4-[4-(2,5-dimethylphenoxy)pyridine-3-carbonyl]-2,3-dihydroquinoxaline', '[4-(2,5-dimethylphenoxy)pyridin-3-yl]-(4-cyclopropyl-3,4-dihydro-2h-quinoxalin-1-yl)methanone', 'TC-G 1005', 'TC-G 1005', '1415407-60-1']	399.194677	3.269770000000002	positive	mcebio	pluskal_mce_1D2_O5_id
JWIIKHRJOUQCQG-UHFFFAOYSA-N	JWIIKHRJOUQCQG	CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=C(C)C1=O	CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=C(C)C1=O	AP-1/NF-kappaB activation inhibitor 1	['AP-1/NF-kappaB activation inhibitor 1', '188936-12-1', 'CHEMBL42719', 'AP-1/NF-|EB activation inhibitor 1', 'AP-1/NF-KB activation inhibitor 1', 'BDBM50090408', 'AKOS040759921', 'AP-1/NF-??B activation inhibitor 1', 'MS-25270', 'HY-133987', 'CS-0136206', 'G17567', 'ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate', '4-(3-Methyl-2,5-dioxo-2,5-dihydro-pyrrol-1-ylamino)-2-trifluoromethyl-pyrimidine-5-carboxylic acid ethyl ester', 'ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate', '2-(Trifluoromethyl)-4-(2,5-dioxo-3-methyl-3-pyrroline-1-ylamino)pyrimidine-5-carboxylic acid ethyl ester', 'AP-1/NF-κB activation inhibitor 1', 'AP-1/NF-kappaB activation inhibitor 1', 'AP-1/NF-κB activation inhibitor 1', '188936-12-1']	344.073239	0.8240699999999999	missing	mcebio	pluskal_mce_1D2_O6_id
UDSFKIFLJPECRN-UHFFFAOYSA-N	UDSFKIFLJPECRN	Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C	Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C	VU0467154	['VU0467154', '1451993-15-9', '5-Amino-3,4-dimethyl-N-[[4-[(trifluoromethyl)sulfonyl]phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide', 'CHEMBL3915634', '5-amino-3,4-dimethyl-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide', '5-amino-3,4-dimethyl-N-(4-((trifluoromethyl)sulfonyl)benzyl)thieno[2,3-c]pyridazine-6-carboxamide', '5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide', 'SCHEMBL15212497', 'GTPL12301', 'BDBM50207517', 'AKOS037653303', 'VUO467154 - M4 Receptor Agonist', 'GS-9002', 'BV160377', 'HY-112209', 'CS-0044134', 'VU 0467154', 'D87166', '5-amino-3,4-dimethyl-N-[(4-trifluoromethanesulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide', 'IUI', 'VU-0467154', 'VU0467154', 'VU0467154', '1451993-15-9']	444.053767	1.97796	both	mcebio	pluskal_mce_1D2_O6_id
KLTJHVNRXQKMLY-UHFFFAOYSA-N	KLTJHVNRXQKMLY	CCCCNS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)c(OC)cc1	CCCCNS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)c(OC)cc1	Lu AE98134	['Lu AE98134', '849000-18-6', 'N-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide', 'N-butyl-4-methoxy-3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide', 'STL025847', 'AKOS001692296', 'CCG-119037', 'MS-27497', 'HY-133910', 'CS-0135181', 'G13323', 'AO-022/43454633', 'SR-01000087779', 'SR-01000087779-1', 'Lu AE98134', 'Lu AE98134', '849000-18-6']	425.152161	1.6921399999999998	positive	mcebio	pluskal_mce_1D2_O6_id
MPDQVXKSEUGRGO-UHFFFAOYSA-N	MPDQVXKSEUGRGO	Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1	Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1	Orexin receptor antagonist 3	['Orexin receptor antagonist 3', '1293282-55-9', 'SCHEMBL1671435', 'MS-27781', 'HY-137093', 'CS-0136508', 'G17568', '[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-nitro-6-(triazol-2-yl)phenyl]methanone', 'Orexin receptor antagonist 3', 'Orexin receptor antagonist 3', '1293282-55-9']	434.181487	0.6753799999999996	positive	mcebio	pluskal_mce_1D2_O6_id
KVNBVHCJAUXKPJ-UHFFFAOYSA-N	KVNBVHCJAUXKPJ	Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S	Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S	Ceefourin 1	['Ceefourin 1', '315702-40-0', 'Ceefourin-1', '5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol', '3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione', 'MLS000110391', 'SMR000106321', '5-(Benzothiazol-2-ylsulfanylmethyl)-4-methyl-4H-[1,2,4]triazole-3-thiol', 'Oprea1_614951', 'cid_704306', 'CHEMBL1406283', 'BDBM80120', 'HMS1765F18', 'HMS2354N12', 'CCG-18933', 'STL079465', 'AKOS000274033', 'AT35024', 'SDCCGMLS-0065042.P001', 'MS-24219', 'HY-101453', 'CS-0021367', 'EN300-05326', 'SR-01000471520', 'SR-01000471520-1', 'Z56802793', 'F0857-0010', '3-((benzo[d]thiazol-2-ylthio)methyl)-4-methyl-1H-1,2,4-triazole-5(4H)-thione', '3-[(1,3-benzothiazol-2-ylthio)methyl]-4-methyl-1H-1,2,4-triazole-5-thione', '5-[(1,3-BENZOTHIAZOL-2-YLSULFANYL)METHYL]-4-METHYL-2H-1,2,4-TRIAZOLE-3-THIONE', '3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione', '5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione', '5-[(2-Benzothiazolylthio)methyl]-2,4-dihydro-4-methyl-3H-1,2,4-triazole-3-thione', 'Ceefourin 1', 'Ceefourin 1', '315702-40-0']	294.006759	2.7885500000000008	positive	mcebio	pluskal_mce_1D2_O6_id
KBDSLGBFQAGHBE-MSGMIQHVSA-N	KBDSLGBFQAGHBE	CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3cocc3)OC(=O)C3OC321	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5cocc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13	Limonin	"['Limonin', '1180-71-8', 'Dictamnolactone', 'Obaculactone', 'Citrolimonin', 'Evodin', 'Limonine', '7,16-Dioxo-7,16-dideoxylimondiol', 'Limoni', 'Limonoic acid, di-delta-lactone', 'Limonoic acid 3,19:16,17 dilactone', 'limonoic acid 3,19:16,17-dilactone', 'Evodia fruit', 'Limonoate D-ring-lactone', ""(4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-1H,3H-oxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione"", 'DTXSID8045985', 'CHEBI:16226', 'MFCD00075922', 'L0F260866S', ""(4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydrooxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(1H,6H,8aH)-trione"", ""11H,13H-Oxireno(d)pyrano(4',3':3,3a)isobenzofuro(5,4-f)(2)benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furyl)decahydro-2,2,4a,8a-tetramethyl-"", 'DTXCID6025985', 'Limone', '(1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione', ""(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione"", ""11H,13H-Oxireno(d)pyrano(4',3':3,3a)isobenzofuro(5,4-f)(2)benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furanyl)decahydro-2,2,4a,8a-tetramethyl-, (2aR,4aR,4bR,5aS,8S,8aS,10aR,10bR,14aS)-"", '1809582-56-6', ""rel-(4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydrooxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(1H,6H,8aH)-trione"", 'CAS-1180-71-8', 'limonoic acid di-delta-lactone', '3-furyl(tetramethyl)[?]trione', 'Linonin', 'NSC36508', 'CCRIS 4047', 'NSC-36508', 'UNII-L0F260866S', 'NCGC00095714-01', 'Limonoic acid, di-.delta.-lactone', 'NSC 36508', 'AI3-37932', 'LIMONIN [MI]', 'Spectrum2_001728', 'Spectrum3_001012', 'Spectrum4_001140', 'Spectrum5_000935', 'Limonin, analytical standard', 'BSPBio_002763', 'KBioGR_001659', 'SCHEMBL320315', 'SPECTRUM1800018', 'SPBio_001776', 'CHEMBL517449', 'ACon1_001996', 'KBio3_001983', 'Limonoic acid di-.delta.-lactone', 'Tox21_111513', 'BDBM50418089', 'CCG-38796', 'AKOS015965307', 'Tox21_111513_1', 'AC-8045', 'CS-1237', 'SDCCGMLS-0066837.P001', 'NCGC00178483-01', 'NCGC00178483-02', 'NCGC00178483-04', 'NCGC00178483-05', 'NCGC00178483-14', 'NCGC00263659-01', 'AS-15249', 'HY-17411', '1ST157590', 'L0258', 'Limonin, from citrus seeds, >90% (HPLC)', 'S2319', 'C03514', 'A854522', 'Q-100083', 'Q2398745', 'BRD-K05906022-001-03-6', 'BRD-K05906022-001-05-1', 'Limone; Citrolimonin; Evodine; Dictamnolactone; Obaculactone', ""(4aS,14bR)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-1H,3H-oxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione"", ""(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione"", ""11H,13H-Oxireno(d)pyrano(4',3':3,3a)isobenzofuro(5,4-f)(2)benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furanyl)decahydro-2,2,4a,8a-tetramethyl-, (2aR-(2aalpha,4abeta,4bR,5aalpha,8alpha,8aalpha,10aalpha,10bR*,14aalpha))-"", 'Limonoic acid di-del.-lactone', 'Limonin', 'Limonin', '1180-71-8']"	470.194068	3.0826900000000013	negative	mcebio	pluskal_mce_1D2_O6_id
MUQNGPZZQDCDFT-JNQJZLCISA-N	MUQNGPZZQDCDFT	CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1	halcinonide	"['halcinonide', '3093-35-4', 'Halcimat', 'Halciderm', 'Halog', 'Halcinonida', 'Halcinonidum', 'Ascochrom', 'Betacorton', 'Halcort', 'Volog', 'HALOG-E', 'SQ 18566', 'Alcinonide', 'UNII-SI86V6QNEG', 'SI86V6QNEG', 'DTXSID6045375', 'SQ-18566', 'EINECS 221-439-6', 'Halcinonidum [INN-Latin]', 'Halcinonida [INN-Spanish]', 'NSC-758413', 'BRN 1358242', 'SO-18566', 'DTXCID4025375', '5-19-06-00301 (Beilstein Handbook Reference)', 'NSC 758413', '21-Chloro-9-fluoro-11beta,16alpha,17-trihydroxypregn-4-ene-3,20-dione cyclic 16,17-acetal with acetone', 'Halcinonide [USAN:USP:INN:BAN:JAN]', 'Halcinonidum (INN-Latin)', 'Halcinonida (INN-Spanish)', 'HALCINONIDE (MART.)', 'HALCINONIDE [MART.]', 'HALCINONIDE (USP-RS)', 'HALCINONIDE [USP-RS]', '(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one', '(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one', '(4R,8S)-8-(2-Chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one', 'Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (11beta,16alpha)-', 'SQ-18,566', 'HALCINONIDE (USP MONOGRAPH)', 'HALCINONIDE [USP MONOGRAPH]', 'Halcinonide (USAN:USP:INN:BAN:JAN)', 'Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-beta,16-alpha,17-trihydroxy-, cyclic16,17-acetal with acetone', 'Pregn-4-ene-3,20-dione,21-chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)-', 'Halcinonid', 'Halcinonide Cream', 'Halcinonide Topical', 'NCGC00016621-01', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-6b-(chloroacetyl)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho(2',1':4,5)indeno(1,2-d)(1,3)dioxol-2-one"", ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-6b-(chloroacetyl)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'CAS-3093-35-4', 'Prestwick_1069', 'Halog (TN)', 'HALCINONIDE [MI]', 'Prestwick0_000655', 'Prestwick1_000655', 'Prestwick2_000655', 'Prestwick3_000655', 'HALCINONIDE [INN]', 'HALCINONIDE [JAN]', 'HALCINONIDE [USAN]', 'HALCINONIDE [VANDF]', 'SCHEMBL4335', 'BSPBio_000689', 'HALCINONIDE [WHO-DD]', 'MLS002153935', 'Halcinonide (JAN/USP/INN)', 'SPBio_002610', 'BPBio1_000759', 'CHEMBL1200845', 'CHEBI:31663', 'D07AD02', 'HALCINONIDE [ORANGE BOOK]', 'MUQNGPZZQDCDFT-JNQJZLCISA-N', 'HMS1570C11', 'HMS2097C11', 'HMS2230O07', 'HMS3714C11', 'HY-B0877', 'PREGN-4-ENE-3,20-DIONE, 21-CHLORO-9-FLUORO-11-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (11.BETA.,16.ALPHA.)-', 'Tox21_110530', 's4098', 'AKOS015962797', 'Tox21_110530_1', 'AC-1114', 'AC-1774', 'CCG-220655', 'DB06786', 'N6-(Trifluoroacetyl)-L-lysyl-L-proline', 'NCGC00179475-01', 'NCGC00179475-03', 'AS-74757', 'SMR001233277', 'SO 18566', 'H1672', 'NS00008730', 'C74589', 'D01308', 'EN300-7409331', 'Q425991', 'Q-201180', 'BRD-K81709173-001-03-8', 'Halcinonide, United States Pharmacopeia (USP) Reference Standard', '(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-CHLOROACETYL)-12-FLUORO-11-HYDROXY-6,6,9,13-TETRAMETHYL-5,7-DIOXAPENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOS-17-EN-16-ONE', 'Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-,(11beta,16alpha)-', '(11?,16?)-21-Chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregn-4-ene-3,20-dione', 'halcinonide', 'Halcinonide', '3093-35-4']"	454.19223	3.889300000000003	negative	mcebio	pluskal_mce_1D2_O6_id
AYRXSINWFIIFAE-GFRRCQKTSA-N	AYRXSINWFIIFAE	O=CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	Melibiose, pure	['Melibiose, pure', '9B1VBE526I', '(2R,3R,4S,5S,6R)-6-((((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate', '(2R,3S,4R,5R)-2,3,4,5-Tetrahydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal', 'NSC-2028', 'Melibiose (VAN)', 'D-Glucose, 6-O-.alpha.-D-galactopyranosyl-', 'MELIBIOSE [MI]', 'MELIBIOSE [INCI]', 'UNII-9B1VBE526I', 'alpha-D-(+)-MELIBIOSE', 'SCHEMBL670534', 'AYRXSINWFIIFAE-GFRRCQKTSA-N', 'DTXSID101014653', 'NSC 2028', 'EINECS 209-568-6', 'D-(+)-Melibiose, p.a., 99%', 'MFCD00198191', 's4768', 'AKOS025310749', 'D-(+)-Melibiose, analytical standard', 'CCG-267945', 'AI3-18443', 'AI3-19461', 'HY-107824', 'CS-0030700', 'D-(+)-Melibiose, for microbiology, >=99.0%', '(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexanal', '(3R,4S,5S,6R)-6-((((2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)METHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL', 'D-Glucose, 6-O-a-D-galactopyranosyl-', 'FT-0627422', '585-99-9', 'D-Melibiose', 'Melibiose, pure', 'D-Melibiose', '585-99-9']	342.116212	-5.554599999999993	both	mcebio	pluskal_mce_1D2_O6_id
WEYVVCKOOFYHRW-GOSISDBHSA-N	WEYVVCKOOFYHRW	CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O	CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	(+)-Usnic acid	"['(+)-Usnic acid', '7562-61-0', '(+)-Usniacin', '(S)-Usnic acid', '(-)-Usnic acid', 'CHEBI:122', '(9bR)-2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-3(9bH)-one', 'MFCD00016878', ""(R)-1,1'-(1,7,9-trihydroxy-8,9b-dimethyl-3-oxo-3,9b-dihydrodibenzo[b,d]furan-2,6-diyl)diethanone"", 'usniacin-(+)', '(+)-Usnic acid from Usnea dasypoga', '882883-26-3', 'UsnicAcid', 'USNIC ACID, L-', 'USNIC ACID, (S)-', 'MLS006011829', 'CHEMBL461903', '(+)-Usniacin (D-Usnic acid)', '2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one', 'CHEMBL1454474', 'SCHEMBL10076307', 'SCHEMBL14029477', '(S)-(-)-USNIC ACID', 'DTXSID40977181', 'ICTZCAHDGHPRQR-GOSISDBHSA-N', 'WEYVVCKOOFYHRW-GOSISDBHSA-N', 'DTXSID001019955', 'HMS3655H16', 'TNP00338', '(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one', 'BDBM50232841', 'LMPK13060002', 's2252', 'STK523900', 'AKOS005174867', 'CCG-208150', 'CCG-208515', '(9aR)-4,8-diacetyl-1,3,9-trihydroxy-2,9a-dimethyl-7-oxo-9a-hydrobenzo[2,1-d]be nzo[b]furan', 'SMP1_000308', 'NCGC00017388-01', 'NCGC00017388-02', 'NCGC00017388-03', 'NCGC00017388-05', 'NCGC00017388-08', 'NCGC00142542-01', 'NCGC00142542-02', 'SMR003325592', 'SW219509-1', 'Q27105250', '2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3(2H,9bH)-dione', '(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one', '1(9BH)-DIBENZOFURANONE, 2,6-DIACETYL-3,7,9-TRIHYDROXY-8,9B-DIMETHYL-, (9BS)-', '1(9BH)-DIBENZOFURANONE, 2,6-DIACETYL-3,7,9-TRIHYDROXY-8,9B-DIMETHYL-, (S)-', '(2R)-4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0(2),?]trideca-1(9),3,6,10,12-pentaen-5-one', '(2R)-4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),3,6,9,11-pentaen-5-one', 'ALBB-015483', '(9bS)-2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyl-1,9b-dihydrodibenzofuran-1-one', '3(9bH)-dibenzofuranone, 2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyl-, (9bR)-', '(+)-Usnic acid', '(+)-Usnic acid', '7562-61-0']"	344.089603	0.5752599999999999	negative	mcebio	pluskal_mce_1D2_O6_id
AAGFPTSOPGCENQ-JLNYLFASSA-N	AAGFPTSOPGCENQ	O=C1C=CCC2C3CCCN4CCCC(CN12)C34	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	Sophocarpine	"['Sophocarpine', '6483-15-4', '145572-44-7', '(-)-Sophocarpine', '13,14-Didehydromatridin-15-one', 'Sophoridine hydrate', 'Matridin-15-one, 13,14-didehydro-', '13,14-Didehydromatrine', 'C15H22N2O', '(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one', ""1H,5H,10H-Dipyrido(2,1-f:3',2',1'-ij)(1,6)naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (7aS,13aR,13bR,13cS)-"", ""1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (7aS,13aR,13bR,13cS)-"", 'Sophocarpine (monohydrate)', '13,14-Dehydromatrine', 'X9X8U6P2NP', 'MLS006011788', 'CHEMBL377725', 'SCHEMBL25920247', 'DTXSID90215126', 'AAGFPTSOPGCENQ-JLNYLFASSA-N', 'CHEBI:228910', 'HY-N0103', 'VFA57244', 'BBL029727', 'MFCD00274555', 's2405', 'STK801894', 'AKOS016843687', 'CCG-266927', 'NCGC00160217-01', 'NCGC00160217-02', 'NCGC00160217-03', '1ST40360', 'MS-23499', 'SMR004703481', 'CS-0007793', 'NS00067001', 'O0505', 'A884604', 'J-504147', 'Q-100741', '(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.0?,?.0??,??]heptadec-4-en-6-one', '(-)-(7aS,13aR,13bR,13cS)-2,3,6,7,7a,8,13,13a,13b,13c-Decahydro-1H,5H,10H-dipyrido[2,1-f:3,2,1-ij][1,6]naphthyridin-10-one', ""(41S,7aS,13aR,13bR)-2,3,41,6,7,7a,8,13,13a,13b-Decahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one"", ""(41S,7aS,13aR,13bR)-2,3,41,6,7,7a,8,13,13a,13b-Decahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one hydrat"", ""(7aS,13aR,13bR,13cS)-2,3,6,7,7a,8,13,13a,13b,13c-Decahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one"", 'Sophocarpine Monohydrate', 'Sophocarpine', 'Sophocarpine', '6483-15-4']"	246.173213	1.6477	positive	mcebio	pluskal_mce_1D2_O6_id
PYXFVCFISTUSOO-HKUCOEKDSA-N	PYXFVCFISTUSOO	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C	(20S)-Protopanaxadiol	['(20S)-Protopanaxadiol', '30636-90-9', '20-Epiprotopanaxadiol', 'Protopanaxadiol', '20(S)-protopanaxadiol', '20(S)-APPD', 'Dammar-24-ene-3,12,20-triol, (3beta,12beta)-', 'MR8AEF5T1N', 'CHEMBL375563', 'CHEBI:75950', 'dammar-24-ene-3beta,12beta,20-triol', '(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol', '(20S)-Protopanaxdiol', 'Protopanasadiol', 'MFCD12032048', 'UNII-MR8AEF5T1N', 'CHEMBL280986', 'SCHEMBL12935864', '(20S)-Protopanaxadiol [INCI]', 'PYXFVCFISTUSOO-HKUCOEKDSA-N', 'HMS3885P20', '6892-79-1', 'HY-N0797', 'Protopanaxadiol, analytical standard', 'BDBM50077655', 'BDBM50423990', 's4746', 'STL570266', 'AKOS015895042', 'CCG-269342', '24-dammarene-3beta,12beta,20S-triol', 'dammar-24-ene-3beta,12beta,20S-triol', 'AS-63537', 'P2651', 'S-111', '(20S)-protopanaxadiol-type ginsenoside aglycone', 'C20715', '(3beta,12beta)-dammar-24-ene-3,12,20-triol', 'Q7252079', 'DAMMAR-24-ENE-3.BETA.,12.BETA.,20-TRIOL', '(3.BETA.,12.BETA.)-DAMMAR-24-ENE-3,12,20-TRIOL', 'DAMMAR-24-ENE-3,12,20-TRIOL, (3.BETA.,12.BETA.)-', '(3S,8R,10R,12R,14R)-17-((S)-1-Hydroxy-1,5-dimethyl-hex-4-enyl)-4,4,8,10,14-pentamethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,12-diol', '20-Epiprotopanaxadiol; 20(S)-APPD', '(20S)-Protopanaxadiol', '(20S)-Protopanaxadiol', '30636-90-9']	460.391646	6.500600000000008	positive	mcebio	pluskal_mce_1D2_O7_id
GTDQGKWDWVUKTI-UHFFFAOYSA-N	GTDQGKWDWVUKTI	CC(=O)c1ccccc1N	CC(=O)c1ccccc1N	2'-Aminoacetophenone	"[""2'-Aminoacetophenone"", '551-93-9', '1-(2-Aminophenyl)ethanone', 'O-AMINOACETOPHENONE', '2-Acetylaniline', 'o-Acetylaniline', 'o-Aminoacetylbenzene', '1-Acetyl-2-aminobenzene', ""Acetophenone, 2'-amino-"", 'Ethanone, 1-(2-aminophenyl)-', '1-(2-Aminophenyl)Ethan-1-One', '1-(2-aminophenyl)-ethanone', 'ortho-aminoacetophenone', ""2'-Amonioacetophenone"", '2-acetylphenylamine', 'NSC 8820', 'MFCD00007717', 'o-Aminophenyl methyl ketone', '1-(2-amino-phenyl)-ethanone', '125507-96-2', 'DTXSID4052213', 'NSC-8820', '69Y77091BC', 'Ethanol, 1-(6-imino-2,4-cyclohexadien-1-ylidene)- (9CI)', '27941-88-4', ""2'-Aminoacetophenone, >=98%"", 'Ethanone, 1-(aminophenyl)-', 'UNII-69Y77091BC', 'HSDB 5494', '6-acetyl-aniline', ""2'aminoacetophenone"", '5 kaal', 'EINECS 209-002-8', 'o-Amino acetophenone', 'orthoaminoacetophenone', '2`-Aminoacetophenone', '1-acetyl-aminobenzene', ""2'-Amino acetophenone"", 'AI3-04095', '1-(Aminophenyl)-Ethanone', ""1-(2'-aminophenyl)ethanone"", ""2'-Aminoacetophenone, 98%"", 'SCHEMBL309044', '2-(methylcarbonyl)benzeneamine', '1-(2-Aminophenyl)ethanone #', '1-(2-aminophenyl)-1-ethanone', 'CHEMBL2251601', 'DTXCID6030784', 'FEMA NO. 3906', '1-(2-aminophenyl)ethane-1-one', 'CHEBI:91110', 'FEMA 3906', 'GTDQGKWDWVUKTI-UHFFFAOYSA-', 'NSC8820', '1-(2-Aminophenyl)ethanone, 9CI', 'O-AMINOACETOPHENONE [HSDB]', 'CS-D1191', 'HY-I0501', 'STR00923', ""2'-AMINOACETOPHENONE [FHFI]"", 'Tox21_304027', 'STL146696', 'AKOS000120944', 'PS-4579', 'NCGC00357236-01', ""2'-Aminoacetophenone, analytical standard"", 'AC-25881', 'BP-21338', 'CAS-551-93-9', 'SY001368', 'DB-014028', 'DB-275746', 'A0250', 'A7989', 'AM20060473', 'NS00022361', '2 inverted exclamation mark -Aminoacetophenone', 'EN300-18094', 'A929275', 'J-507741', 'W-105581', 'Q27163057', 'ETHANOL, 1-(6-IMINO-2,4-CYCLOHEXADIEN-1-YLIDENE)-', 'InChI=1/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3', 'VNJ', 'FT-0611221', ""2'-Aminoacetophenone"", ""2'-Aminoacetophenone"", '551-93-9']"	135.068414	1.03608	positive	mcebio	pluskal_mce_1D2_O7_id
WTTJVINHCBCLGX-NQLNTKRDSA-N	WTTJVINHCBCLGX	CCCCCC=CCC=CCCCCCCCC(=O)OC	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC	METHYL LINOLEATE	['METHYL LINOLEATE', '112-63-0', 'Linoleic acid methyl ester', 'methyl (9Z,12Z)-octadeca-9,12-dienoate', 'Methyl lineoleate', 'Linoleic acid, methyl ester', 'Methyl 9-cis,12-cis-octadecadienoate', 'Methyl octadecadienoate', 'Methyl linoleate, native', 'Methyl cis,cis-9,12-octadecadienoate', 'Linoleic acid,methyl ester', '9,12-Octadecadienoic acid (Z,Z)-, methyl ester', '9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester', 'linoleic acid-methyl ester', '(9Z,12Z)-Methyl octadeca-9,12-dienoate', 'cis-Linoleic acid methyl ester', 'DTXSID7020843', 'CHEBI:69080', 'MFCD00009534', 'Methyl (Z,Z)-9,12-octadecadienoate', '24N6726DE5', '68605-14-1', '(Z,Z)-9,12-octadecadienoic acid methyl ester', '9,12-Octadecadienoic acid, methyl ester, (Z,Z)', 'cis-9,cis-12-Octadecadienoic acid, methyl ester', '9,12-Octadecadienoic acid, methyl ester', 'DTXCID50843', 'Methyl octadeca-9,12-dienoate', 'CAS-112-63-0', 'methyl (9E,12Z)-octadeca-9,12-dienoate', 'EINECS 203-993-0', 'NSC 93981', 'Methyl linolate', 'AI3-03520', 'UNII-24N6726DE5', 'Methyl (9Z,12Z)-9,12-octadecadienoate', 'METHYL LINOLEAT', 'Natural methyl linoleate', 'Methyl linoleate, 60%', 'Methyl linoleate, 95%', 'cis-9,cis-12-Octadecadienoic acid methyl ester', 'SCHEMBL56345', '(9Z,12Z)-9,12-Octadecadienoic acid methyl ester', '9,12-Octadecadienoic acid, methyl ester, (Z,Z)-', 'METHYL LINOLEATE [MI]', 'RADIA 7062', 'METHYL LINOLEATE [INCI]', 'CHEMBL3183866', 'METHYL LINOLEATE [USP-RS]', 'Methyl linoleate, >=99% (GC)', 'Methyl (9Z,12Z)-octadecadienoate', 'Methyl (Z,Z)-9,12-octadienoate', 'HY-N1481', 'Linoleic acid, methyl ester (8CI)', 'Tox21_201403', 'Tox21_302917', 'Methyl linoleate, analytical standard', 'NSC-93981', 's5759', 'AKOS025310767', 'METHYL OCTADEC-9,12-DIENOATE', 'Methyl cis,cis-9, 12-octadecadienoate', '1-O-methyl-(9Z,12Z)-octadecadienoate', 'METHYL CIS-9,CIS-12 LINOLEATE', 's12107', 'NCGC00164324-01', 'NCGC00164324-02', 'NCGC00256520-01', 'NCGC00258954-01', 'AC-33782', 'AS-63648', '(9Z,12Z)-Methyloctadeca-9,12-dienoate', 'FEMA NO. 3411, METHYL LINOLEATE-', '(9Z,12Z)-Octadecadienoic acid methyl ester', 'CS-0017021', 'L0078', 'Methyl (9Z,12Z)-9,12-octadecadienoate #', 'NS00012915', 'METHYL CIS-9,CIS-12-OCTADECADIENOATE', 'Methyl ester(Z,Z)-9,12-Octadecadienoic acid', 'cis,cis-octadeca-9,12-dienoic acid methyl ester', 'Octadecadienoic acid methyl ester, 9,12-(Z,Z)-', '(9Z,12Z)-octadeca-9,12-dienoic acid methyl ester', 'J-002803', 'BENZYL-[2-(4-BENZYLOXY-PHENYL)-ETHYL]-AMINE', 'Q27137420', 'B7102443-24B7-4351-A24E-6617B1268CA6', 'Methyl linoleate, United States Pharmacopeia (USP) Reference Standard', 'Telfairic Acid methyl ester', '(9Z,12Z)methyl octadeca-9,12-dienoate', 'METHYL LINOLEATE', 'Methyl linoleate', '112-63-0']	294.25588	5.972900000000005	missing	mcebio	pluskal_mce_1D2_O7_id
AXRCEOKUDYDWLF-UHFFFAOYSA-N	AXRCEOKUDYDWLF	Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21	Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21	Enzastaurin	['Enzastaurin', '170364-57-5', 'Enzastaurin (LY317615)', 'LY317615', '3-(1-Methyl-1H-indol-3-yl)-4-(1-(1-(pyridin-2-ylmethyl)piperidin-4-yl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'LY-317615', 'DB102', '3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione', 'UC96G28EQF', 'LY 317615', 'CHEMBL300138', 'DTXSID5044029', 'DB-102', '3-(1-Methyl-1H-indol-3-yl)-4-(1-(1-(pyridin-2-ylmethyl)-piperidin-4-yl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'DTXCID3024029', '1H-Pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-(1-(1-(2-pyridinylmethyl)-4-piperidinyl)-1H-indol-3-yl)-', '3-(1-Methyl-1H-indol-3-yl)-4-(1-(1-(2-pyridinylmethyl)-4-piperidinyl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione', '3-(1-methyl-1H-indol-3-yl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione', 'Enzastaurin [INN]', 'CAS-170364-57-5', 'UNII-UC96G28EQF', '3-(1-Methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-1H-pyrrole-2,5-dione', 'LE-0014', 'ENZASTAURIN [MI]', 'Enzastaurin [USAN:INN]', 'Enzastaurin,LY317615', 'ENZASTAURIN [USAN]', 'Enzastaurin; LY317615', 'ENZASTAURIN [WHO-DD]', 'SCHEMBL678748', 'GTPL5693', 'CHEBI:91368', 'AMY7827', 'BCPP000241', 'HMS3265M05', 'HMS3265M06', 'HMS3265N05', 'HMS3265N06', 'HMS3654A13', 'HMS3748E03', 'BCP02703', 'EX-A1055', 'WHO 8426', 'Tox21_113367', 'BDBM50128285', 'MFCD11040980', 'NSC767124', 'NSC800096', 's1055', 'AKOS015994764', 'Tox21_113367_1', 'AC-5900', 'BCP9000648', 'CCG-264797', 'CS-0132', 'DB06486', 'NSC-767124', 'NSC-800096', 'SB16481', 'NCGC00238452-01', 'NCGC00238452-02', 'NCGC00238452-03', 'NCGC00238452-11', 'HY-10342', 'FT-0667873', 'NS00068507', 'SW219797-1', 'J-510442', 'Q5381479', 'BRD-K79404599-001-01-0', '3-(1-Methyl-1H-indol-3-yl)-4-[1-(1-pyridin-2-ylmethyl-piperidin-4-yl)-1H-indol-3-yl]-pyrrole-2,5-dione', '3-(1-methyl-1H-indol-3-yl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-indol-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione', 'LY317615 - Enzastaurin', 'DB-064781', 'EC-000.2315', '3-(1-Methyl-1H-indol-3-yl)-4-(1-(1-(2-pyridinylmethyl)-4-piperidinyl)-1H-indol-3-yl)-1H-pyrrole-2,5-', 'Enzastaurin', 'Enzastaurin', '170364-57-5']	515.232125	3.911330000000002	positive	mcebio	pluskal_mce_1D2_O7_id
UCTRAOBQFUDCSR-SECBINFHSA-N	UCTRAOBQFUDCSR	NC(=O)OCC(N)Cc1ccccc1	NC(=O)OC[C@H](N)Cc1ccccc1	Solriamfetol	['Solriamfetol', '178429-62-4', 'JZP-110', 'Sunosi', '(2R)-2-amino-3-phenylpropyl carbamate', 'Adx-N05 free base', 'Solriamfetol [USAN]', '939U7C91AI', '(R)-2-amino-3-phenylpropyl carbamate', 'ADX-N05', 'YKP-10A', 'UNII-939U7C91AI', 'ADX-N-05', 'SKL-N-05', '(R)-2-amino-3-phenylpropylcarbamate', 'ADXN05', 'Benzenepropanol, beta-amino-, 1-carbamate, (betaR)-', 'JZP110', 'R-228060', '178429-62-4 (free base)', 'Benzenepropanol, beta-amino-, carbamate (ester), (R)-', 'Solriamfetol (USAN)', '[(2R)-2-amino-3-phenylpropyl] carbamate', 'solriamfetolum', 'SOLRIAMFETOL [MI]', 'SOLRIAMFETOL [INN]', 'SOLRIAMFETOL [WHO-DD]', 'O-Carbamoyl-(D)-phenylalaninol', 'SCHEMBL2739637', 'CHEMBL4297620', 'GTPL10342', 'N06BA14', 'UCTRAOBQFUDCSR-SECBINFHSA-N', 'DTXSID401027926', 'SOLRIAMFETOL [ORANGE BOOK]', 'AKOS037651960', 'DB14754', 'HY-109043', 'CS-0031486', 'D11315', 'EN300-25108947', 'Benzenepropanol, beta-amino-, carbamate (ester), (betaR)-', 'Solriamfetol hydrochloride', 'BENZENEPROPANOL, .BETA.-AMINO-, 1-CARBAMATE, (.BETA.R)-', 'BENZENEPROPANOL, .BETA.-AMINO-, CARBAMATE (ESTER), (R)-', 'JZP-110; ADX-N05; R228060', 'Solriamfetol', 'Solriamfetol', '178429-62-4']	194.105528	0.59699	positive	mcebio	pluskal_mce_1D2_O7_id
KQMPRSZTUSSXND-UHFFFAOYSA-N	KQMPRSZTUSSXND	CCOc1c(C#N)c(N)cc(NC(=O)Cc2c(OC)ccc(OC)c2)n1	CCOc1c(C#N)c(N)cc(NC(=O)Cc2c(OC)ccc(OC)c2)n1	JNK Inhibitor VIII	['JNK Inhibitor VIII', '894804-07-0', 'TCS JNK 6o', 'N-(4-Amino-5-cyano-6-ethoxypyridin-2-yl)-2-(2,5-dimethoxyphenyl)acetamide', 'aminopyridine deriv. 2', 'TCS JNK 6o(JNK Inhibitor VIII)', 'N-(4-Amino-5-cyano-6-ethoxy-2-pyridinyl)-2,5-dimethoxybenzeneacetamide', 'Kinome_3020', 'JNK inhibitor compound 6o', 'SCHEMBL157014', 'CHEMBL210618', 'GTPL5998', 'Aminopyridine-Based Inhibitor 6o', 'BDBM15908', 'DTXSID20469650', 'HMS3229K06', 'EX-A4018', 's7794', 'AKOS024457488', 'CCG-206859', 'NCGC00387087-01', 'AS-82214', 'HY-107598', 'CS-0028935', 'D80453', 'MFCD19690908', 'JNK Inhibitor VIII', 'JNK Inhibitor VIII', '894804-07-0']	356.148455	-0.1252899999999988	both	mcebio	pluskal_mce_1D2_O7_id
KMZQAVXSMUKBPD-DJWKRKHSSA-N	KMZQAVXSMUKBPD	O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1	O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1	lafutidine	['lafutidine', '118288-08-7', '206449-93-6', 'FRG-8813', 'rac Lafutidine', 'Lafutidine [INN]', '(Z)-Lafutidine', 'Lafutidine [JAN]', 'Lafutidine free base', 'Lafutidine [MART.]', 'Lafutidine [WHO-DD]', 'Lafutidine, (+/-)-', '(Z)-2-((FURAN-2-YLMETHYL)SULFINYL)-N-(4-((4-(PIPERIDIN-1-YLMETHYL)PYRIDIN-2-YL)OXY)BUT-2-EN-1-YL)ACETAMIDE', 'Acetamide, 2-[(2-furanylmethyl)sulfinyl]-N-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-', '49S4O7ADLC', 'DTXSID0046434', '118288-08-7 (free base)', '2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]acetamide', 'UNII-49S4O7ADLC', 'DTXCID8026434', 'Protecadin', '(+/-)-2-(Furfurylsulfinyl)-N-((Z)-4-((4-(piperidinomethyl)-2-pyridyl)oxy)-2-butenyl) acetamide', 'CAS-118288-08-7', 'FRG 8813', 'Stogar', 'Protecadin (TN)', 'NCGC00164550-01', 'N-(4-(4-Piperidinylmethyl)pyridyl-2-oxy)butenyl-2-(furfurylsulfinyl)acetamide', 'starbld0049801', 'Lafutidine (JP17/INN)', 'MLS006011259', 'SCHEMBL362540', 'CHEMBL1742461', 'Lafutidine, >=98% (HPLC)', 'CHEBI:31759', 'Lafutidine [INN:JAN:WHO-DD]', 'HMS3884D03', 'HY-B0160', 'Tox21_112179', 's2065', 'AKOS005146275', 'Tox21_112179_1', 'CCG-269024', 'CS-1992', 'DB12770', '(+-)-2-(Furfurylsulfinyl)-N-(4-(4-(piperidinomethyl)-2-pyridyl)oxy-(Z)-2-butenyl)acetamide', 'NCGC00263530-01', '(+-)-2-(Furfurylsulfinyl)-N-((Z)-4-((4-(piperidinomethyl)-2-pyridyl)oxy)-2-butenyl) acetamide', 'AC-23354', 'Acetamide, 2-((2-furanylmethyl)sulfinyl)-N-(4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-butenyl)-, (Z)-', 'SMR002529578', 'L0341', 'NS00068025', 'SW219706-1', 'D01131', 'F77861', 'AB01565815_02', 'L001355', 'Q582556', 'J-521629', 'F0001-2391', 'Laftidine', 'ACT06288', 'MFCD21607521', 'lafutidine', 'Lafutidine', '118288-08-7']	431.187877	2.08877	positive	mcebio	pluskal_mce_1D2_O7_id
YABIJLLNNFURIJ-UHFFFAOYSA-N	YABIJLLNNFURIJ	CC(C)=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(O)c2	CC(C)=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(O)c2	Psoralidin	['Psoralidin', '18642-23-4', '3,9-Dihydroxy-2-prenylcoumestan', 'UNII-G16ZUQ069L', 'G16ZUQ069L', '3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one', '3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-6-one', 'CHEBI:8616', 'DTXSID20171903', '3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one', '6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-butenyl)-', '3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one', '3,9-dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-(1)benzofuro(3,2-c)(1)benzopyran-6-one', '3,9-dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one', 'Psoralidin (5)', 'PSORALIDIN [MI]', 'SCHEMBL3239072', 'CHEMBL4064323', 'DTXCID2094394', 'BDBM246524', 'HY-N0232', 'LMPK12090007', 'MFCD10566617', 's5464', 'AKOS026674261', 'CCG-267867', 'CS-3757', '6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-buten-1-yl)-', 'NCGC00388431-05', '3-benzofurancarboxylic acid, 2-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-6-hydroxy-, delta-lactone', 'AC-34016', 'AS-18741', 'NS00018352', 'P2605', 'EN300-6730959', 'A921802', 'Q-100223', 'Q7256115', '3-BENZOFURANCARBOXYLIC ACID, 2-(2,4-DIHYDROXY-5-(3-METHYL-2-BUTENYL)PHENYL)-6-HYDROXY-, .DELTA.-LACTONE', '5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one', 'FT-0688287', 'Psoralidin', 'Psoralidin', '18642-23-4']	336.099774	3.2474000000000025	both	mcebio	pluskal_mce_1D2_O7_id
BNMGUJRJUUDLHW-CIZDPPTDSA-N	BNMGUJRJUUDLHW	CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12	Madecassoside	['Madecassoside', '34540-22-2', 'ASIATICOSIDE A', 'BNMGUJRJUUDLHW-CIZDPPTDSA-N', 'MFCD03411893', 's3843', 'AKOS008901372', 'AC-6056', 'CCG-270599', 'AS-15335', 'Q-100419', 'Madecassoside', 'Madecassoside', '34540-22-2']	974.508645	-2.0619999999999843	negative	mcebio	pluskal_mce_1D2_O7_id
CTRLABGOLIVAIY-UHFFFAOYSA-N	CTRLABGOLIVAIY	NC(=O)N1c2ccccc2CC(=O)c2ccccc21	NC(=O)N1c2ccccc2CC(=O)c2ccccc21	OXCARBAZEPINE	['OXCARBAZEPINE', '28721-07-5', 'Trileptal', 'Oxcarbamazepine', 'Oxacarbazepine', 'Oxcarbazepina', 'Oxcarbazepinum', 'GP 47680', 'Oxtellar XR', 'KIN-493', '10-Oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide', 'GP-47680', '5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide', '10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carboxamide', 'SPN-804', 'Oxcarbazepinum [INN-Latin]', 'Oxcarbazepina [INN-Spanish]', '10,11-Dihydro-10-oxo-5H-dibenz[b,f]azepine-5-carboxamide', '5H-Dibenz[b,f]azepine-5-carboxamide, 10,11-dihydro-10-oxo-', 'EINECS 249-188-8', 'UNII-VZI5B1W380', 'NSC-758693', 'OCBZ', 'CHEBI:7824', 'VZI5B1W380', '5H-Dibenz(b,f)azepine-5-carboxamide, 10,11-dihydro-10-oxo-', '9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide', 'MLS000084586', 'DTXSID0045703', 'HSDB 7524', 'MFCD00865307', 'CHEMBL1068', 'SMR000048684', 'DTXCID8025703', 'Timox', 'Oxcarbazepine [USAN:USP:INN:BAN]', 'NSC 758693', 'NCGC00065934-02', 'Oxcarbazepine [INN]', 'Oxcarbazepinum (INN-Latin)', 'Oxcarbazepina (INN-Spanish)', 'OXCARBAZEPINE (MART.)', 'OXCARBAZEPINE [MART.]', 'OXCARBAZEPINE (USP-RS)', 'OXCARBAZEPINE [USP-RS]', 'Oxcarbazepime', 'Epilexter', 'Epliga', 'OXCARBAZEPINE (EP MONOGRAPH)', 'OXCARBAZEPINE [EP MONOGRAPH]', 'Oxcarbazepine (USAN:USP:INN:BAN)', 'OXCARBAZEPINE (USP MONOGRAPH)', 'OXCARBAZEPINE [USP MONOGRAPH]', 'Trileptal (TN)', 'CAS-28721-07-5', 'SR-01000612612', 'Oxtellar', '10-oxo-10,11-dihydro-5H-dibenzo(b,f)azepine-5-carboxamide', 'Oxtellar (TN)', 'Oxcarbazepine- Bio-X', 'Spectrum_001675', 'Opera_ID_818', 'regid866068', 'Spectrum2_000483', 'Spectrum3_001669', 'Spectrum4_000634', 'Spectrum5_001869', 'O0363', 'OXCARBAZEPINE [MI]', 'OXCARBAZEPINE [JAN]', 'OXCARBAZEPINE [HSDB]', 'OXCARBAZEPINE [USAN]', 'SCHEMBL35129', 'BSPBio_003457', 'KBioGR_001248', 'KBioSS_002155', 'OXCARBAZEPINE [VANDF]', 'cid_34312', 'MLS000759520', 'MLS001201742', 'MLS001424025', 'MLS006011855', 'BIDD:GT0078', 'SPECTRUM1504243', 'SPBio_000345', 'OXCARBAZEPINE [WHO-DD]', 'GTPL7254', 'Oxcarbazepine (JAN/USP/INN)', 'BDBM34179', 'KBio2_002155', 'KBio2_004723', 'KBio2_007291', 'KBio3_002677', 'N03AF02', 'Oxcarbazepine, analytical standard', '10,11-Dihydro-10-oxo-5H-dibenzo[b,f]azepine-5-carboxamide', 'HMS1922H17', 'HMS2051O04', 'HMS2090F13', 'HMS2093E10', 'HMS2231B12', 'HMS3369J22', 'HMS3393O04', 'HMS3657O11', 'HMS3713I10', 'HMS3884K13', 'Pharmakon1600-01504243', 'OXCARBAZEPINE [ORANGE BOOK]', 'BCP28260', 'BCP33398', 'HY-B0114', 'Tox21_110983', 'CCG-39509', 'NSC758693', 's1391', 'AKOS005516529', 'Oxcarbazepine, 1mg/ml in Acetonitrile', 'Tox21_110983_1', 'AC-3483', 'CS-1869', 'DB00776', 'KS-5197', 'NC00088', 'Oxcarbazepine, >=98% (HPLC), solid', 'NCGC00065934-03', 'NCGC00065934-04', 'NCGC00065934-05', 'NCGC00065934-06', 'BO164187', 'SY052973', 'SBI-0206772.P001', 'GP-47-680', 'AM20040094', 'NS00010016', 'SW197468-3', 'C07492', 'D00533', 'EN300-123538', 'M06310', 'AB00393017-12', 'AB00393017-14', 'AB00393017_15', 'AB00393017_16', 'Q176301', 'SR-01000612612-4', 'SR-01000612612-6', 'W-107033', 'BRD-K04196797-001-12-9', 'Z1551967555', '10-oxo-10,11-dihydro-5H-dibenz(b,f)azepin-5-carboxamide', '5-carbamoyl-10-oxo-10,11-dihydro-5H-dibenz[b,f]azepine', '10,11-Dihydro-10-oxo-5H-dibenz[b,f]azepin-5-carbonsaeureamid', '10-Oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide #', 'Oxcarbazepine, European Pharmacopoeia (EP) Reference Standard', '10,11-Dihydro-10-oxo-5H-dibenzo(Z)[b,f]azepine-5-carboxamide', 'Oxcarbazepine, United States Pharmacopeia (USP) Reference Standard', '9-oxo-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide', 'Oxcarbazepine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Oxcarbazepin', 'STK594696', 'FT-0630543', 'FT-0673414', 'A13943', '10-Oxo carbazepine; Oxecarb; 10,11-Dihdyro-10-oxo-5H-dibenz[b,f]azepine-5-carboxamide', 'OXCARBAZEPINE', 'Oxcarbazepine', '28721-07-5']	252.089878	1.7715600000000002	positive	mcebio	pluskal_mce_1D2_O7_id
GSBNFGRTUCCBTK-DAFODLJHSA-N	GSBNFGRTUCCBTK	O=C(C=Cc1cc(O)c(O)cc1)c1c(O)c(O)c(O)cc1	O=C(/C=C/c1cc(O)c(O)cc1)c1c(O)c(O)c(O)cc1	Okanin	"['Okanin', '484-76-4', '3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one', '38081-56-0', '(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one', '8R55YLB39F', 'CHEBI:7734', 'CHEMBL222557', 'NSC-93087', ""3,4,2',3',4'-Pentahydroxychalcone"", '(2E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one', ""2',3',4',3,4-pentahydroxychalcone"", '2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)-, (2E)-', 'C08724', 'UNII-8R55YLB39F', 'SCHEMBL34958', 'SCHEMBL34959', 'HY-N6673', 'NSC93087', 'BDBM50157556', 'LMPK12120181', 'AKOS030539611', 'MS-24117', ""3,4,2',3',4'-pentahydroxy-trans-chalcone"", 'CS-0097160', 'D85183', 'Q7081816', 'Okanin', 'Okanin', '484-76-4']"	288.063388	-0.31077	negative	mcebio	pluskal_mce_1D2_O8_id
ICZPANLPYRTVSF-UHFFFAOYSA-N	ICZPANLPYRTVSF	CCOC(=O)C1=Cc2c(cc(C(F)(F)C(F)(F)F)cc2)N=C(N)C1	CCOC(=O)C1=Cc2c(cc(C(F)(F)C(F)(F)F)cc2)N=C(N)C1	926927-42-6	['926927-42-6', 'Toll-like receptor modulator', 'Ethyl 2-amino-8-(perfluoroethyl)-3H-benzo[b]azepine-4-carboxylate', 'ethyl 2-amino-8-(1,1,2,2,2-pentafluoroethyl)-3H-1-benzazepine-4-carboxylate', 'ETHYL 2-AMINO-8-(PENTAFLUOROETHYL)-3H-1-BENZAZEPINE-4-CARBOXYLATE', 'CS-0290', 'SCHEMBL1104739', 'DTXSID60580454', 'AKOS016004380', 'NCGC00378688-01', 'HY-10018', 'MS-25357', 'F83528', 'A909948', '(1E,4E)-ethyl 2-amino-8-(perfluoroethyl)-3H-benzo[b]azepine-4-carboxylate', 'ethyl 2-imino-8-(1,1,2,2,2-pentafluoroethyl)-1,3-dihydro-1-benzazepine-4-carboxylate', '926927-42-6', 'Toll-like receptor modulator', '926927-42-6']	348.089719	3.1895700000000016	both	mcebio	pluskal_mce_1D2_O8_id
JHLHNYVMZCADTC-LOSJGSFVSA-N	JHLHNYVMZCADTC	CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1	CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1	Asimadoline	['Asimadoline', '153205-46-0', 'Asimadoline [INN]', 'EMD-61753', 'EMD 61753', 'N-((S)-2-((S)-3-Hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2,2-diphenylacetamide', 'D0VK52NV5M', 'Benzeneacetamide, N-((1S)-2-((3S)-3-hydroxy-1-pyrrolidinyl)-1-phenylethyl)-N-methyl-alpha-phenyl-', 'UNII-D0VK52NV5M', 'N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide', 'ASIMADOLINE [MI]', 'ETHYL3-AMINOBUTYRATE', 'SCHEMBL155020', 'Asimadoline (EMD-61753?', 'GTPL9279', 'CHEMBL1190199', 'DTXSID60165285', 'BDBM50366356', 'AKOS027327580', 'CS-8053', 'DB05104', 'EMD 61 753', 'NCGC00408844-01', 'AS-16871', 'HY-107384', 'NS00069221', 'A856679', 'Q4806990', 'Benzeneacetamide, N-(2-(3-hydroxy-1-pyrrolidinyl)-1-phenylethyl)-N-methyl-alpha-phenyl-, (S-(R*,R*))-', 'N-((.ALPHA.S)-.ALPHA.-(((3S)-3-HYDROXY-1-PYRROLIDINYL)METHYL)BENZYL)-N-METHYL-2,2-DIPHENYLACETAMIDE', 'N-((alpha S)-alpha-((3S)-3-Hydroxy-1-pyrrolidinyl)methyl)benzyl)-N-methyl-2,2-diphenylacetamide', 'N-((alphaS)-alpha-(((3S)-3-Hydroxy-1-pyrrolidinyl)methyl)benzyl)-N-methyl-2,2-diphenylacetamide', 'N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-di(phenyl)acetamide', 'Asimadoline (EMD-61753', 'MFCD00925628', 'A16920', '185951-07-9', 'Asimadoline (hydrochloride)', 'ASIMADOLINE HYDROCHLORIDE', 'Asimadoline HCl', 'Asimadoline Hydrochlorine', 'OVM35SB81P', '185951-07-9 (Asimadoline HCl)', 'AsimadolineHydrochlorine', 'N-[(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl]-N-methyl-a-phenyl-benzeneacetamide hydrochloride', 'UNII-OVM35SB81P', 'EMD-61753 hydrochloride', 'CHEMBL540342', 'SCHEMBL1179586', 'DTXSID00171820', 'EX-A5385', 'ASIMADOLINE HYDROCHLORIDE [MI]', 'HY-107384A', 'Benzeneacetamide, N-((1S)-2-((3S)-3-hydroxy-1-pyrrolidinyl)-1-phenylethyl)-N-methyl-alpha-Phenyl-, hydrochloride (1:1)', 'Asimadoline hydrochloride, >=98% (HPLC)', 'CS-0086025', 'Q27285866', 'BENZENEACETAMIDE, N-((1S)-2-((3S)-3-HYDROXY-1-PYRROLIDINYL)-1-PHENYLETHYL)-N-METHYL-.ALPHA.-PHENYL-, HYDROCHLORIDE (1:1)', 'N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride', 'N-methyl-N-[(1S)-1-phenyl-2-((3S)-3-hydroxy-pyrrolidin-1-yl)ethyl]-2,2-diphenylacetamide, hydrochloride', 'N-methyl-N-[(1S)-1-phenyl-2-((3S)-3-hydroxypyrrolidin-1-yl)ethyl]-2,2-diphenylacetamide, hydrochloride', 'EMD-61753 (hydrochloride)', 'Asimadoline', 'Asimadoline (hydrochloride)', '185951-07-9']	414.230728	3.920670000000003	positive	mcebio	pluskal_mce_1D2_O8_id
ZAGGGZCIFUQHOH-UHFFFAOYSA-N	ZAGGGZCIFUQHOH	CCS(=O)(=O)Nc1cc2c(cc1)n(CC1CCC(F)(F)CC1)c(C(C)(C)C)n2	CCS(=O)(=O)Nc1cc2c(cc1)n(CC1CCC(F)(F)CC1)c(C(C)(C)C)n2	AZD-1940	['AZD-1940', '881413-29-2', 'AZD1940', 'Ethanesulfonamide, N-(1-((4,4-difluorocyclohexyl)methyl)-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl)-', 'CHEMBL4550236', '0J0035E9FT', 'N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide', 'Ethanesulfonamide, N-[1-[(4,4-difluorocyclohexyl)methyl]-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl]-', 'UNII-0J0035E9FT', 'SCHEMBL583386', 'GTPL12754', 'AZD 1940 [WHO-DD]', 'DTXSID701114855', 'ART-2713', 'EX-A4665', 'NEO-1940', 'BDBM50536919', 'AKOS040750671', 'MS-27156', 'HY-119104', 'CS-0068141', 'Q27236840', 'N-{2-tert-Butyl-1-[(4,4-difluorocyclohexyl)methyl]-1H-benzimidazol-5-yl}ethanesulfonamide', 'N-[1-[(4,4-Difluorocyclohexyl)methyl]-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl]ethanesulfonamide', 'AZD-1940', 'AZD1940', '881413-29-2']	413.194855	4.057160000000003	positive	mcebio	pluskal_mce_1D2_O8_id
OVSQVDMCBVZWGM-DTGCRPNFSA-N	OVSQVDMCBVZWGM	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Hyperoside	"['Hyperoside', '482-36-0', 'Hyperin', 'Hyperosid', 'Quercetin 3-galactoside', 'Hyperozide', 'Quercetin-3-O-galactoside', 'Quercetin-3-galactoside', 'quercetin galactoside', 'Quercetin 3-D-galactoside', 'Quercetin 3-O-beta-D-galactopyranoside', 'Hyperasid', 'Jyperin', 'quercetin 3-O-galactoside', 'QUERCETIN 3-B-D-GALACTOSIDE', 'Quercetin 3-beta-D-galactopyranoside', 'NSC 407304', 'UNII-8O1CR18L82', 'CCRIS 9339', 'CHEBI:67486', '8O1CR18L82', 'EINECS 207-580-6', 'MFCD00016933', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'CHEMBL251254', 'Quercetin 3-O-beta-D-galactoside', '2-(3,4-Dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', 'Quercetin 3-.beta.-D-galactopyranoside', 'HYPEROSIDE (USP-RS)', 'HYPEROSIDE [USP-RS]', 'Isoquercitrin', ""3,3',4',5,7-Pentahydroxyflavone 3-D-galactoside"", '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(.beta.-D-galactopyranosyloxy)-5,7-dihydroxy-', 'NSC-407304', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside', '2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-', 'p Hyperin', 'Quercetin 3-O-.beta.-D-galactopyranoside', 'Hyperin,(S)', 'BIDD:PXR0057', 'MLS000759538', '2-yloxy)-4H-chromen-4-one', 'jm5b01461, Compound 84', 'MEGxp0_000392', 'SCHEMBL1250514', 'ACon1_000623', 'BDBM429266', 'DTXSID501028789', 'HMS2051H17', 'HY-N0452', 'BDBM50241367', 's5453', 'AKOS015896780', '6-(hydroxymethyl)tetrahydro-2H-pyran-', 'CCG-100970', 'NC00220', 'NCGC00168902-03', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', 'AS-56199', 'SMR000466394', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', '1ST000529', 'QUERCETIN 3-O-.BETA.-D-GALACTOSIDE', 'CS-0008982', 'NS00079301', 'Quercetin 3-D-galactoside, >=97.0% (HPLC)', 'AB00639910-03', '3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-', ""HYPEROSIDE (CONSTITUENT OF ST. JOHN'S WORT)"", 'Hyperoside, primary pharmaceutical reference standard', 'Q-100530', 'Q5242815', 'BRD-K84955386-001-01-1', ""3-O-b-D-Galactopyranosyloxy-3',4',5,7-tetrahydroxyflavone"", ""HYPEROSIDE (CONSTITUENT OF ST. JOHN'S WORT) [DSC]"", 'HYPEROSIDE (CONSTITUENT OF HAWTHORN LEAF WITH FLOWER)', 'Hyperoside, United States Pharmacopeia (USP) Reference Standard', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hexopyranoside #', '2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-((2S,4R,5R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one', '2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE', '2-(3,4-dihydroxyphenyl)-3-(alpha-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one', 'J6O', 'quercetin 3-O-beta-D-glucopyranoside', 'quercetin 3-O--D-galactopyranoside', 'Hyperoside', 'Hyperoside', '482-36-0']"	464.095476	-2.7594999999999987	both	mcebio	pluskal_mce_1D2_O8_id
RHXHGRAEPCAFML-UHFFFAOYSA-N	RHXHGRAEPCAFML	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	Ribociclib	['Ribociclib', '1211441-98-3', 'LEE011', 'LEE-011', 'Ribociclib (LEE011)', 'LEE 011', '7-cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'Kisqali', 'LEE011A', 'UNII-TK8ERE8P56', 'TK8ERE8P56', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'LEE-011A', 'example 74 (US8962630)', 'example 74 [US8962630]', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo [2,3-d]pyrimidine-6-carboxylic acid dimethylamide', '7-Cyclopentyl-N,N-dimethyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7-Cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7H-PYRROLO(2,3-D)PYRIMIDINE-6-CARBOXAMIDE, 7-CYCLOPENTYL-N,N-DIMETHYL-2-((5-(1-PIPERAZINYL)-2-PYRIDINYL)AMINO)-', 'Ribociclib [INN]', 'Ribociclib, LEE011', 'Ribociclib [USAN:INN]', 'ribociclibum', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo(2,3-d)pyrimidine-6-carboxamide', 'RIBOCICLIB [MI]', 'Ribociclib (USAN/INN)', 'RIBOCICLIB [USAN]', 'NVP-LEE011', 'RIBOCICLIB [WHO-DD]', 'SCHEMBL302310', 'GTPL7383', 'CHEMBL3545110', 'EX-A304', 'L01XE42', 'RHXHGRAEPCAFML-UHFFFAOYSA-N', 'BDBM148264', 'DTXSID201021027', 'HMS3653N03', 'HMS3673I19', 'HMS3748M05', 'AMY16792', 'BCP08804', 'MFCD27976795', 'NSC778909', 'NSC794613', 'NSC800867', 's7440', 'AKOS025404915', 'AKOS032949987', 'CCG-269070', 'CS-1750', 'DB11730', 'NSC-778909', 'NSC-794613', 'NSC-800867', 'SB18480', 'NCGC00386317-10', 'NCGC00386317-11', '7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'AC-30029', 'AS-10159', 'HY-15777', 'LEE-011; LEE 011;LEE011', 'NS00072964', 'SW220101-1', 'D10883', 'EN300-7409093', 'US8962630, 74', 'A858033', 'J-690066', 'Q27088552', '6-(1H-Indazol-6-yl)-N-[4-(4-morpholinyl)phenyl]-Imidazo[1,2-a]pyrazin-8-amine', '6ZZ', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide', 'Ribociclib-[d6]', 'DA-35904', 'FT-0700117', '1374639-79-8', 'Ribociclib succinate hydrate', 'LEE011 succinate hydrate', 'LEE011 (succinate hydrate)', 'butanedioic acid;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide;hydrate', 'A926275', 'Ribociclib', 'Ribociclib succinate hydrate', '1374639-79-8']	434.254258	1.1714400000000007	positive	mcebio	pluskal_mce_1D2_O8_id
SVURIXNDRWRAFU-OGMFBOKVSA-N	SVURIXNDRWRAFU	CC1CCC2C(C)(C)C3CC12CCC3(C)O	C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O	Cedrol	['Cedrol', '(+)-Cedrol', '77-53-2', 'alpha-Cedrol', '8betaH-Cedran-8-ol', '(8R)-cedran-8-ol', '8.beta.H-Cedran-8-ol', 'MFCD00062952', 'CHEMBL1974890', 'DTXSID1041269', 'CHEBI:10217', '63ZM9703BO', 'NSC403883', 'NSC-403883', '[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol', 'cedar camphor', 'a-Cedrol', '(1S,2R,5S,7R,8R)-2,6,6,8-Tetramethyltricyclo[5.3.1.01.5]undecan-8-ol', 'Cedrol (natural)', '.alpha.-Cedrol', '(3R-(3alpha,3Abeta,6alpha,7beta,8aalpha))-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol', '1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, (3R,3aS,6R,7R,8aS)-', '8-betaH-Cedran-8-ol', 'EINECS 201-035-6', 'NSC 403883', 'Cedorol', 'UNII-63ZM9703BO', 'AI3-02178', '1H-3a, octahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.)]-', 'Cedrol, redistilled', 'cedrol-(+)', 'CYPRESS CAMPHOR', '(+)-Cedrol;-Cedrol', 'CEDROL [INCI]', 'CEDROL [MI]', 'SCHEMBL107488', '(7beta,8alpha)-cedran-8-ol', 'DTXCID9021269', 'FEMA NO. 4503', 'HSDB 8265', '(+)-Cedrol, analytical standard', 'SVURIXNDRWRAFU-OGMFBOKVSA-N', 'HY-N2071', 'NSC46153', 'Tox21_202945', 'BDBM50430739', 'NSC-46153', 's4938', 'AKOS024319138', 'CCG-266739', 'LMPR0103690007', 'CAS-77-53-2', 'NCGC00260491-01', 'AC-34891', 'AS-13700', 'NCI60_003818', 'C2854', 'CS-0018576', 'FT-0623526', 'NS00075618', 'C09631', 'A865207', '(+)-Cedrol, >=99.0% (sum of enantiomers, GC)', 'Q1052617', '(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol', '(3R,3aR,6R,7R,8aS)-3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol', '1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-,(3a,3ab,6a,7b,8aa)-', '(3R-(3.ALPHA.,3A.BETA.,6.ALPHA.,7.BETA.,8A.ALPHA.))-OCTAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULEN-6-OL', '[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-Octa-hydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol', '22567-44-8', 'Cedrol Crystals', '(+)-Cedryl alcohol', '(3R,3aS,6R,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol', '(+)-Cedrol; α-Cedrol', 'Cedrol', 'Cedrol', '77-53-2']	222.198365	3.609800000000003	missing	mcebio	pluskal_mce_1D2_O8_id
USZYSDMBJDPRIF-SVEJIMAYSA-N	USZYSDMBJDPRIF	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(O)c3c(cc2C1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1	aclarubicin	['aclarubicin', 'Aclacinomycin A', '57576-44-0', 'Aclarubicine', 'Aclarubicinum', 'NSC-208734', 'MA 144-A1', 'Aclacin', 'Aclacur', '74KXF8I502', 'Aclacinon', 'Antibiotic MA 144A1', 'Jaclacin', 'Aclarubicino', 'CHEBI:77980', '1-Naphthacenecarboxylic acid,2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]-3-(dimethylamino)-a-L-lyxo-hexopyranosyl]oxy]-, methyl ester, [1R-(1a,2b,4b)]-', 'ACLACINOMYCIN A1', 'methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate', 'Antibiotic MA 144A', 'Aclarubicine [INN-French]', 'Aclarubicinum [INN-Latin]', 'Aclarubicino [INN-Spanish]', 'aclarubicina', 'Aclarubicins', 'Aclarunbicin', 'UNII-74KXF8I502', 'Aclarubicin [USAN:INN:BAN]', 'CCRIS 2262', 'methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate', 'EINECS 260-824-3', 'Spectrum_000467', 'Spectrum2_001934', 'Spectrum4_000768', 'Spectrum5_001041', 'ACLARUBICIN [INN]', 'ACLARUBICIN [JAN]', 'Aclarubicin (USAN/INN)', 'ACLARUBICIN [USAN]', 'SCHEMBL4532', 'ACLARUBICIN [MART.]', 'ACLACINOMYCIN A [MI]', 'ACLARUBICIN [WHO-DD]', 'KBioGR_001156', 'KBioSS_000947', 'SPBio_001967', 'CHEMBL502620', 'DTXSID1022554', 'CHEBI:74619', 'KBio2_000947', 'KBio2_003515', 'KBio2_006083', 'USZYSDMBJDPRIF-SVEJIMAYSA-N', 'HMS2089B13', 'HY-N2306', 'AW8655', 'BDBM50368351', 'CCG-39864', 'MFCD00866250', 'DB11617', '1-Naphthacenecarboxylic acid,(2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-Lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-', 'Methyl (1R,2R,4S)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-1-naphthacenecarboxylate', 'CS-0020062', 'NS00003246', 'C18638', 'D02756', 'AB00052311-02', 'Q4674302', '1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-', '2-Ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-.alpha.-L-lyxo-hexopyranosyl]-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]-oxy]-1-naphthacenecarboxalic acid methyl ester', 'methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxo-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate', 'Aclarubicin A', '75443-99-1', 'Aclacinomycin A hydrochloride', 'Aclarubicin hydrochloride', 'Aclaplastin', 'Aclarubicin HCl', 'Aclarubicin hydrochloride [JAN]', 'DTXSID4046658', '501948RI66', 'methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride', 'Aclarubicina clorhidrato', 'Aclarubicina clorhidrato [Spanish]', 'EINECS 278-209-3', 'ACLARUBICINHYDROCHLORIDE', 'Aclacinon (TN)', 'UNII-501948RI66', 'Aclacinomycin A HCl', 'NCGC00167481-01', 'SCHEMBL97477', 'CHEMBL1697719', 'DTXCID2026658', 'CHEBI:31171', 'HY-N2306A', 'Aclarubicin hydrochloride (JP17)', 'EX-A3552', 'Tox21_112485', 'MFCD00133024', 'ACLARUBICIN HYDROCHLORIDE [MART.]', '1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, hydrochloride, (1R-(1-alpha,2-beta,4-beta))-', '1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-l-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-l-lyxo-hexopyranosyl)oxy)-, methyl ester, hydrochloride, (1R-(1alpha,2beta,4beta))-', 'ACLARUBICIN HYDROCHLORIDE [WHO-DD]', 'CAS-75443-99-1', 'CS-0079483', 'D01911', 'aclarubicin', 'Aclacinomycin A hydrochloride', '75443-99-1']	811.34152	1.9046200000000029	positive	mcebio	pluskal_mce_1D2_O8_id
PYFRREJCFXFNRR-UHFFFAOYSA-N	PYFRREJCFXFNRR	Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1	Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1	544678-85-5	"['544678-85-5', 'MMP-13 Inhibitor', 'N4,N6-Bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide', 'DB04760', 'PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)', '4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide', 'CHEMBL514794', ""N,N'-Bis(4-Fluoro-3-Methylbenzyl)pyrimidine-4,6-Dicarboxamide"", 'N4,N6-Bis[(4-fluoro-3-methylphenyl)methyl]-4,6-pyrimidinedicarboxamide', '1xud', 'MMP Inhibitor, 4', 'PB4', 'SCHEMBL8358823', 'BDBM16596', 'PYFRREJCFXFNRR-UHFFFAOYSA-N', 'MFCD09878513', 'Pyrimidine Dicarboxamide Inhibitor, 4', 'AKOS024462472', 'SB60440', 'NCGC00387774-01', 'MS-27074', 'HY-125166', 'CS-0089725', 'NS00070805', 'EN300-7399646', 'A853832', 'SR-03000001315', 'SR-03000001315-1', 'Q27095496', 'Z3243814798', 'N,N -bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide', ""N,N'-Bis[(4-fluoro-3-methylphenyl)methyl]-4,6-pyrimidinedicarboxamide"", 'N4,n6-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide', '544678-85-5', 'DB04760', '544678-85-5']"	410.155432	2.903380000000001	both	mcebio	pluskal_mce_1D2_O8_id
CGVFRZMQURRQIE-UHFFFAOYSA-N	CGVFRZMQURRQIE	COc1ccc(CN(C(=O)Cc2cccs2)c2cc(OC)c(OC)c(OC)c2)cc1	COc1ccc(CN(C(=O)Cc2cccs2)c2cc(OC)c(OC)c(OC)c2)cc1	VII-31	['VII-31', '2305757-96-2', 'CHEMBL4791361', 'MS-27559', 'HY-133558', 'CS-0128104', 'G17477', 'N-[(4-Methoxyphenyl)methyl]-2-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)acetamide', 'VII-31', 'VII-31', '2305757-96-2']	427.145344	2.21873	positive	mcebio	pluskal_mce_1D2_O8_id
CWFOCCVIPCEQCK-UHFFFAOYSA-N	CWFOCCVIPCEQCK	CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F	CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F	Chlorfenapyr	['Chlorfenapyr', '122453-73-0', 'Pirate', '4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile', 'Chlorfenapyr [ISO]', 'AC 303630', 'CL 303630', '1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-', 'NWI20P05EB', 'DTXSID9032533', 'CHEBI:39347', '4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrol-3-carbonitrile', 'Chlorfenapyr 100 microg/mL in Methanol', 'Kotetsu', 'Pirate 3F', 'HSDB 7464', 'UNII-NWI20P05EB', 'CCRIS 9252', '4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile', 'AC303630', 'Chlorfenapyr 10 microg/mL in Cyclohexane', 'CHLORFENAPYR [MI]', 'CHLORFENAPYR [HSDB]', 'SCHEMBL40337', 'CHEMBL1869551', 'DTXCID7012533', 'BCP10393', 'HY-B0840', 'Tox21_301579', 'MFCD01631152', 'AKOS015895265', '4-Bromo-2-(p-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile', 'Chlorfenapyr 1000 microg/mL in Acetone', 'NCGC00163740-01', 'NCGC00255354-01', 'AS-15485', 'AC-303630', 'AC 303,630', 'C3653', 'CAS-122453-73-0', 'CS-0012852', 'NS00008155', 'C18455', 'F21397', 'Chlorfenapyr, PESTANAL(R), analytical standard', 'A804893', 'Q426475', 'J-004803', 'METHYL4-[3,5-BIS(METHOXYCARBONYL)PHENOXY]-3-AMINOBENZOATE', '4-bromanyl-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile', '4-Bromo-1-(ethoxymethyl)-2-(p-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile', '4-Bromo-2- (p-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile', '4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-3-pyrrolecarbonitrile', '4-bromo-2-(4-chlorophenyl)-1-ethoxymethyl-5-trifluoromethyl-1h-pyrrole-3-carbonitrile', '4-BROMO-2-(4-CHLOROPHENYL)-1-(ETHOXYMETHYL)-5(TRIFLUOROMETHYL)-1H-PYRROLE-3-CARBONITRILE', '4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile #', 'Pylon', 'FT-0602990', 'Chlorfenapyr', 'Chlorfenapyr', '122453-73-0']	405.969537	4.966040000000002	missing	mcebio	pluskal_mce_1D2_O9_id
ACRHBAYQBXXRTO-OAQYLSRUSA-N	ACRHBAYQBXXRTO	COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1	COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1	Ivabradine	['Ivabradine', '155974-00-8', 'S-16257', 'UNII-3H48L0LPZQ', '3H48L0LPZQ', 'S 16257', 'CHEBI:85966', 'S 16257-2', 'CHEMBL471737', 'DTXSID2048240', '(S)-3-(3-(((3,4-Dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one', '3-(3-((((7S)-3,4-Dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one', '3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one', 'Ivabradine [INN]', 'IVABRADINE (MART.)', 'IVABRADINE [MART.]', 's16257', '2H-3-Benzazepin-2-one, 3-(3-(((3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-, (S)-', '7,8-Dimethoxy-3-(3-(((4,5-dimethoxybenzocyclobutan-1-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-2H-benzazepin-2-one', '2H-3-Benzazepin-2-one, 3-(3-((((7S)-3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-', '2H-3-Benzazepin-2-one, 3-[3-[[[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-', '3-[3-({[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino)propyl]-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one', '3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one', 'Ivabradina', 'Ivabradinum', 'Ivabradin', 'Ivabradine [USAN:INN:BAN]', '3-(3-((((7S)-3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one', '3-(3-((((7S)-3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one', 'IVABRADINE [MI]', 'Ivabradine (USAN/INN)', 'IVABRADINE [USAN]', 'IVABRADINE [WHO-DD]', 'SCHEMBL23472', 'IVABRADINE [EMA EPAR]', 'GTPL2357', 'DTXCID3028215', 'IVABRADINE [ORANGE BOOK]', 'C01EB17', 'ACRHBAYQBXXRTO-OAQYLSRUSA-N', '3-{3-[[(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl](methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2h-3-benzazepin-2-one', 'BCP21052', 'HY-B0162', 'BDBM50326992', 'AKOS015896494', 'AC-8848', 'AT22349', 'DB09083', 'NCGC00181343-03', 'CS-0012360', 'NS00001500', 'D07165', 'AB01566878_01', 'AR-270/43507923', 'EN300-20600170', 'Q425729', '3-[3-[[(8S)-3,4-dimethoxy-8-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one', '3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)-amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one', '3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]-propyl}-7.8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one', '7-(3-((((R)-4,5-dimethoxy-1,2-dihydrocyclobutabenzen-1-yl)methyl)(methyl)amino)propyl)-2,3-dimethoxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one', '148849-67-6', 'Ivabradine (hydrochloride)', 'Ivabradine hydrochloride', 'Ivabradine HCl', 'Procoralan', 'Corlentor', 'Corlanor', '(S)-3-(3-(((3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-benzo[d]azepin-2-one hydrochloride', 'TP19837BZK', 'DTXSID2046913', 'Ivabradine hydrochloride [USAN]', 'CHEBI:85969', 'AMG 998', 'AMG-998', 'S-16257-2', '2H-3-Benzazepin-2-one, 3-[3-[[[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-, hydrochloride (1:1)', 'NCGC00181343-01', '148849-67-6 (HCl)', '(S)-3-(3-(((3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one hydrochloride', '3-[3-[[[(7S)-3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one Hydrochloride', 'Ivabradinehydrochloride', 'Ivabradine HCl (Procoralan)', 'UNII-TP19837BZK', 'Corlentor (TN)', 'Corlanor (TN)', '2H-3-BENZAZEPIN-2-ONE, 3-(3-((((7S)-3,4-DIMETHOXYBICYCLO(4.2.0)OCTA-1,3,5-TRIEN-7-YL)METHYL)METHYLAMINO)PROPYL)-1,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-, HYDROCHLORIDE (1:1)', '3-(3-((((7S)-3,4-DIMETHOXYBICYCLO(4.2.0)OCTA-1,3,5-TRIEN-7-YL)METHYL)METHYLAMINO)PROPYL)-1,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-2H-3-BENZAZEPIN-2-ONE HYDROCHLORIDE', 'Coralan (TN)', 'Ivabrandine hydrochloride', 'ivabradine monohydrochloride', 'SCHEMBL23470', 'MLS006010110', 'Ivabradine hydrochloride- Bio-X', 'CHEMBL2145077', 'DTXCID0026913', 'HY-B0162A', '3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride', 'BCP05218', 'Tox21_112802', 'AC-543', 'Ivabradine hydrochloride (JAN/USAN)', 'IVABRADINE HYDROCHLORIDE [MI]', 'MFCD00929899', 's2086', 'IVABRADINE HYDROCHLORIDE [JAN]', 'AKOS015849582', 'AKOS016002249', 'BCP9000798', 'CCG-269739', 'CS-1994', 'GS-3584', 'IVABRADINE HYDROCHLORIDE [WHO-DD]', '(7,8-Dimethoxy 3-(3-(((1S)-(4,5-dimethoxybenzocyclobutan-1-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-2H-benzazepin-2-one hydrochloride', '(S)-3-(3-(((4,5-Dimethoxy-1,2-dihydrocyclobutabenzen-1-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one hydrochloride', 'BI164596', 'SMR004701246', 'IVABRADINE HYDROCHLORIDE [EMA EPAR]', 'Ivabradine hydrochloride, >=98% (HPLC)', 'AM20090729', 'CAS-148849-67-6', 'I0847', 'IVABRADINE HYDROCHLORIDE [ORANGE BOOK]', 'D08095', 'J-008523', 'J-521616', 'Q27158823', '(+)-S16257', '2H-3-Benzazepin-2-one, 3-(3-((((7S)-3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-, monohydrochloride', '2H-3-Benzazepin-2-one, 3-(3-(((3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-, monohydrochloride, (S)-', '3-[3-({[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino)propyl]-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one hydrochloride', '3-[3-[[(8S)-3,4-Dimethoxy-8-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one hydrochloride', '3-[3-[[(8S)-3,4-dimethoxy-8-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one hydrochloride3-[3-[[(8S)-3,4-dimethoxy-8-bicyclo[4.2.0]octa-1,3,', '3-{3-[{[(7S)-3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]-methyl}(methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one hydrochloride', '3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one--hydrogen chloride (1/1)', 'N-{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}-3-(7,8-dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-N-methylpropan-1-aminium chloride', 'Ivabradine', 'Ivabradine (hydrochloride)', '148849-67-6']	468.262422	1.2415200000000024	positive	mcebio	pluskal_mce_1D2_O9_id
XLEYFDVVXLMULC-UHFFFAOYSA-N	XLEYFDVVXLMULC	CC(=O)c1c(O)cc(O)cc1O	CC(=O)c1c(O)cc(O)cc1O	480-66-0	"['480-66-0', ""2',4',6'-Trihydroxyacetophenone"", '1-(2,4,6-Trihydroxyphenyl)ethanone', 'Phloracetophenone', 'PHLOROACETOPHENONE', '2,4,6-Trihydroxyacetophenone', 'Acetophloroglucine', 'Acetylphloroglucinol', 'Ethanone, 1-(2,4,6-trihydroxyphenyl)-', '2-Acetylphloroglucinol', 'monoacetylphloroglucinol', 'THAP', 'Phloracetophene', '1-(2,4,6-Trihydroxyphenyl)ethan-1-one', 'NSC 54927', ""Acetophenone, 2',4',6'-trihydroxy-"", '1-(2,4,6-trihydroxy-phenyl)-ethanone', '2,4,6-trihydroxy acetophenone', 'CHEMBL452477', 'CHEBI:64344', '8L7XD8830T', ""2',4',6'-Trihydroxy-Acetophenone"", 'MFCD00002287', 'NSC-54927', '1-[2,4,6-tris(oxidanyl)phenyl]ethanone', '1-(2,4,6-Trihydroxyphenyl)-ethanone', '1-(2,4,6-trihydroxyphenyl]ethanone', 'EINECS 207-556-5', '4-mono-hydroxy-acetophenone', '2,4,-dihydroxy-acetophenone', 'UNII-8L7XD8830T', '2,4,6-trihydroxy-acetophenone', '5-alpha-Thenil', 'Acetophloroglucinol', '2,4,6-TRIHYDROXYACETOPHENONE MONOHYDRATE', 'NSC54927', 'PHLOROACETOPHENONE MONOHYDRATE', ""2\\',4\\',6\\'-Trihydroxyacetophenone"", '2-ACETYLPHLOROGLUCINOL MONOHYDRATE', 'Spectrum2_001989', 'SPECTRUM300604', ""2',6'-Trihydroxyacetophenone"", 'SCHEMBL105416', 'SPBio_002177', '2-Acetyl-1,3,5-benzenetriol', 'DTXSID5060061', '2, 4, 6-trihydroxyacetophenone', ""Acetophenone,4',6'-trihydroxy-"", 'ACon1_001026', 'Ethanone,4,6-trihydroxyphenyl)-', '1-(2,6-Trihydroxyphenyl)ethanone', 'BDBM50249070', 'CCG-39527', 'CK2566', 's4784', 'STL194090', 'AKOS005175228', '1-(2,4, 6-Trihydroxyphenyl)ethanone', 'CS-W008226', 'HY-W008226', 'PS-5270', 'SDCCGMLS-0066935.P001', 'NCGC00095604-01', 'NCGC00095604-02', 'AC-12835', 'SY031234', '1-(2,4,6-Trihydroxyphenyl)ethanone, 9CI', 'DB-051513', '2`,4`,6`-Trihydroxyacetophenone Monohydrate', 'NS00015208', 'T1888', ""Acetophenone, 2',4',6'-trihydroxy- (8CI)"", 'EN300-51759', 'C21895', 'SR-05000002401', 'Q4596772', 'SR-05000002401-1', 'W-106057', 'BRD-K64824948-001-02-2', 'BRD-K64824948-001-03-0', 'InChI=1/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H', '2 inverted exclamation mark ,4 inverted exclamation mark ,6 inverted exclamation mark -Trihydroxyacetophenone', '83X', 'ALBB-015674', 'FT-0601335', 'FT-0688182', '2,4,6-trihydroxyacetophenone; 1-(2,4,6-Trihydroxyphenyl)ethanone', '480-66-0', 'Phloracetophenone', '480-66-0']"	168.042259	-0.43594	negative	mcebio	pluskal_mce_1D2_O9_id
KRNAOFGYEFKHPB-ANJVHQHFSA-N	KRNAOFGYEFKHPB	NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1	N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1	Rimegepant	['Rimegepant', '1289023-67-1', 'BMS-927711', 'BMS 927711', 'BHV-3000', 'BMS927711', 'UNII-997WVV895X', 'C28H28F2N6O3', '997WVV895X', 'BMS-927711(Rimegepant)', 'CHEMBL2178422', 'BHV3000', 'DTXSID70156003', '(5S,6S,9R)-5-Amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate', '[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate', 'compound 8 (PMID: 23153230)', 'compound 8 [PMID: 23153230]', '[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate', '1-PIPERIDINECARBOXYLIC ACID, 4-(2,3-DIHYDRO-2-OXO-1H-IMIDAZO(4,5-B)PYRIDIN-1-YL)-, (5S,6S,9R)-5-AMINO-6-(2,3-DIFLUOROPHENYL)-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(B)PYRIDIN-9-YL ESTER', '1374024-48-2', 'Rimegepant [USAN:INN]', 'rimegepantum', 'Vydura', 'RIMEGEPANT [MI]', 'RIMEGEPANT [INN]', 'Rimegepant (USAN/INN)', 'RIMEGEPANT [USAN]', 'RIMEGEPANT [WHO-DD]', 'SCHEMBL1670580', 'Rimegepant (BMS-927711)', 'DTXCID1078494', 'GTPL10704', 'EX-A1922', 'BDBM50400098', 's6659', 'AKOS030526382', 'AT13249', 'CS-1027', 'DB12457', 'NCGC00378677-01', 'AC-36251', 'BR174969', 'HY-15498', 'MS-29878', 'NS00072932', 'D10662', 'EN300-18167173', 'Q27272184', '(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate', 'A13102', 'Rimegepant', 'Rimegepant', '1289023-67-1']	534.219095	4.797340000000005	positive	mcebio	pluskal_mce_1D2_O9_id
PIPAJLPNWZMYQA-RYTJFDOTSA-N	PIPAJLPNWZMYQA	C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2	Methylatropine	['Methylatropine', 'Methylatropinium', 'N-Methylatropine', '31610-87-4', 'N-Methylatropinium', 'Methylatropinium ion', 'Methylatropinium cation', '80719I460H', 'Methyl atropine', '[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, (3-endo)-', '.Eumydrin', '(+-)-N-Methylatropine', 'Oprea1_273790', 'METHYLATROPINE [WHO-DD]', 'CHEMBL1187724', 'DTXSID5046932', '(+/-)-N-METHYLATROPINE', 'UNII-80719I460H', 'DB13833', 'NS00117932', 'Q27269116', 'HOMATROPINE METHYLBROMIDE IMPURITY E [EP IMPURITY]', '8-AZONIABICYCLO(3.2.1)OCTANE, 3-(3-HYDROXY-1-OXO-2- PHENYLPROPOXY)-8,8-DIMETHYL-, (3-ENDO)-', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, endo-(+-)-', '(1R,5S)-3alpha-[(R)-3-Hydroxy-1-oxo-2-phenylpropoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane', '(1R,5S)-3alpha-[(S)-3-Hydroxy-1-oxo-2-phenylpropoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane', '2870-71-5', 'Atropine methyl bromide', 'Methylatropine bromide', 'Atropine methobromide', 'Atropine methylbromide', 'Atropine methyl (bromide)', 'Mintussin', 'Atropine methylbromide [JAN]', '63IFT0IX9N', 'Mydriasin', 'DTXSID2045103', 'Methylatropinium bromide', 'N-Methylatropine bromide', '8-Methylatropinium bromide', 'Atropine methylbromide (JAN)', 'NSC-61810', 'endo-3-((3-Hydroxy-2-phenylpropanoyl)oxy)-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide', 'Methylatropini bromidum', 'Atropinum methylobromatum', 'Methylatropinium bromidum', 'N-Methylatropinium bromide', 'UNII-63IFT0IX9N', 'Methylatropine (bromure de)', 'Atropinium, 8-methyl-, bromide', 'EINECS 220-700-1', 'NSC 61810', 'CHEMBL2146143', 'DTXCID50819902', 'ATROPINE METHYLBROMIDE [MI]', '(RS)-8-Methyl-3alpha-tropoyloxy-1alphaH,5alphaH-tropaniumbromid', 'Tox21_110038', 'ATROPINE METHOBROMIDE [MART.]', '3-alpha-Hydroxy-8-methyl-1-alpha,5-alpha-H-tropanium bromide (+-)tropate', 'AKOS030524312', 'ATROPINE METHYLBROMIDE [WHO-DD]', 'NCGC00013725-01', 'MS-26314', 'CAS-2870-71-5', 'HY-112076', 'METHYLATROPINE BROMIDE [EP IMPURITY]', 'CS-0043286', 'D03814', 'Q27263618', '3alpha-Hydroxy-8-methyl-1alphaH,5alphaH-tropanium bromide', '3.ALPHA.-HYDROXY-8-METHYL-1AH,5AH-TROPANIUM BROMIDE', '(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate,bromide', '1-alpha-H,5-alpha-H-Tropanium, 3-alpha-hydroxy-8-methyl-, bromide, (+-)-tropate (ester)', '1alphaH,5alphaH-Tropanium, 3alpha-hydroxy-8-methyl-, bromide, (+-)-tropate', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide (1:1), (3-endo)-', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, (3-endo)-', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, endo-(+-)-', 'Methylatropine', 'Atropine methyl bromide', '2870-71-5']	304.19072	2.02079	positive	mcebio	pluskal_mce_1D2_O9_id
AGBQKNBQESQNJD-SSDOTTSWSA-N	AGBQKNBQESQNJD	O=C(O)CCCCC1CCSS1	O=C(O)CCCC[C@@H]1CCSS1	1200-22-2	['1200-22-2', 'lipoic acid', '(R)-lipoic acid', '(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid', '(R)-alpha-Lipoic acid', '(R)-(+)-1,2-Dithiolane-3-pentanoic acid', '(+)-alpha-Lipoic acid', 'R-alpha-Lipoic acid', 'Thioctic acid d-form', 'D-Thioctic acid', '1,2-Dithiolane-3-pentanoic acid, (3R)-', 'R-(+)-Thioctic acid', 'Berlition', 'Thiogamma', 'Lipoec', 'Tiobec', '(R)-1,2-Dithiolane-3-pentanoic acid', 'R-Lipoic acid', '(R)-(+)-lipoic acid', '(R)-6,8-thioctic acid', '5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid', '5-[(3R)-dithiolan-3-yl]pentanoic acid', '(R)-1,2-Dithiolane-3-valeric Acid', '(R)-(+)-Lipoate', 'alpha-(+)-Lipoic acid', '1,2-Dithiolane-3R-pentanoic acid', '(r)-(+)-alpha-lipoic acid', 'Tioctic Acid', 'R-(+)-Lipoic acid', 'Lipoic acid (Standard)', 'R-LA', 'MFCD01631142', 'VLL71EBS9Z', '(R)-(+)-a-Lipoic acid', '(3R)-1,2-Dithiolane-3-pentanoic Acid', 'R-(+)-alpha-Lipoic acid', 'CHEMBL134342', 'Heparlipon', 'CHEBI:30314', 'C8H14O2S2', 'Thioderm', 'Tiobec Retard', 'R-Lipoate', 'Byodinoral 300', 'UNII-VLL71EBS9Z', 'Thioctanoic acid', '(+)-thioctic acid', '(R)-Thioctic Acid', 'R-alpha Lipoic acid', 'ARLIPOIC ACID', '(+)-a-Lipoic acid', 'Thioctic acid, d form', '(y)-alpha-Lipoic Acid', '1,2-Dithiolane-3-pentanoic acid, (R)-', '(+)-|A-Lipoic acid', '(?)-alpha-Lipoic Acid', '(R)-5-(1,2-Dithiolan-3-yl)pentanoicacid', 'SCHEMBL7924', '(+)- alpha -Lipoic acid', 'ARLIPOIC ACID [INN]', 'Lopac0_001129', '(R)-(+)-?-Lipoic Acid', 'GTPL4822', 'DTXSID20152651', 'D-THIOCTIC ACID [WHO-DD]', '.ALPHA.-LIPOIC ACID, D-', 'HMS3263B19', 'THIOCTIC ACID D-FORM [MI]', 'Tox21_501129', 'BDBM50106731', 'HY-18733R', 'LMFA01130001', 's3998', '(+)-1,2-Dithiolane-3-valeric Acid', '(R)-6,8-DITHIOOCTANOIC ACID', 'AKOS015892879', 'AC-8133', 'CCG-205204', 'CS-5076', 'DB00166', 'LP01129', 'SDCCGSBI-0051097.P002', '5-[(3R)-3-dithiolanyl]pentanoic acid', 'NCGC00094396-01', 'NCGC00094396-02', 'NCGC00094396-03', 'NCGC00094396-04', 'NCGC00094396-05', 'NCGC00094396-06', 'NCGC00261814-01', 'AC-11124', 'AS-11009', 'HY-18733', '( inverted question mark)-alpha-Lipoic Acid', 'CS-0694941', 'EU-0101129', 'L0207', 'NS00068623', '(R)-(+)--Lipoic acid;R-(+)-Thioctic acid', 'T 5625', '(R)-(+)-alpha-Lipoic acid, analytical standard', 'EN300-7352963', 'A804416', 'SR-01000076163', '(R)-(+)-1,2-Dithiolane-3-pentanoic acid, 97%', '(R)-(+)-alpha-Lipoic acid, >=98.0% (HPLC)', 'J-004243', 'Q-201824', 'SR-01000076163-1', 'Q27887203', 'Z1269228108', '( inverted question mark)-1,2-Dithiolane-3-pentanoic acid', '(+/-)-alpha-Lipoic acid', 'R)-(+)--Lipoic acid', '(R)-( )-|A-Lipoic acid', 'ACT02368', '(R)-(+)-α-Lipoic acid; R-(+)-Thioctic acid', '1200-22-2', 'Lipoic acid', '1200-22-2']	206.043522	2.7851000000000017	missing	mcebio	pluskal_mce_1D2_O9_id
NZLVRVYNQYGMAB-UHFFFAOYSA-N	NZLVRVYNQYGMAB	CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1	CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1	pimethixene	['pimethixene', '314-03-4', 'Calmixene', 'PIMETIXENE', 'Pimethixene [INN]', 'BP 400', '1-methyl-4-(9H-thioxanthen-9-ylidene)piperidine', '1-methyl-4-thioxanthen-9-ylidenepiperidine', 'BP-400', '9-(1-Methyl-4-piperidylidene)thioxanthene', '1-Methyl-4-(thioxanthen-9-ylidene)piperidine', 'CHEMBL152408', 'Mepithiathene', 'Calmixen', 'Piperidine, 1-methyl-4-thioxanthen-9-ylidene-', 'T46J20J26F', 'Pimethixene (INN)', 'Piperidine, 1-methyl-4-(9H-thioxanthen-9-ylidene)-', 'NSC-757828', 'Pimethixenum', 'Pimetixeno', 'Pimethixenum [INN-Latin]', 'Pimetixeno [INN-Spanish]', 'EINECS 206-240-4', 'CAS-13187-06-9', 'BRN 4143937', 'Pimethixen', 'UNII-T46J20J26F', 'Pimethixene?', 'Calmixene (TN)', 'Spectrum_001324', 'Prestwick0_000294', 'Prestwick1_000294', 'Prestwick2_000294', 'Prestwick3_000294', 'Spectrum3_001441', 'Spectrum4_000424', 'Spectrum5_001353', 'PIMETHIXENE [MART.]', 'Oprea1_122930', 'BSPBio_000228', 'BSPBio_002901', 'KBioGR_000748', 'KBioSS_001804', 'PIMETHIXENE [WHO-DD]', 'DivK1c_000432', 'SCHEMBL301596', 'SPBio_002447', 'BPBio1_000252', 'DTXSID0048476', 'CHEBI:94787', 'KBio1_000432', 'KBio2_001804', 'KBio2_004372', 'KBio2_006940', 'KBio3_002401', 'NINDS_000432', 'HY-B1101', 'BDBM50097224', 'AKOS015850901', 'CS-4692', 'DB13292', 'NSC 757828', 'IDI1_000432', 'NCGC00016698-01', 'NCGC00016698-02', 'NCGC00016698-03', 'AC-13161', 'BS-49377', 'SBI-0051926.P002', '1-methyl-4-(9-thioxanthenylidene)piperidine', '1-Methyl-4-thioxanthen-9-ylidene-piperidine', 'AB00053710', 'NS00007237', 'D07406', 'E73927', 'AB00053710_06', 'EN300-18563908', 'Q6676377', 'BRD-K88090157-050-04-1', 'BRD-K88090157-050-06-6', '13187-06-9', 'Pimethixene maleate', 'Pimethixene maleate salt', 'DTXSID7045863', 'U22U244M9X', 'NCGC00094897-01', 'Pimetixene maleate', 'Pimethixen maleate salt', '1-Methyl-4-(9H-thioxanthen-9-ylidene)piperidine maleate', 'DTXCID5025863', 'Piperidine, 1-methyl-4-(9H-thioxanthen-9-ylidene)-, (2Z)-2-butenedioate (1:1)', 'SR-01000872656', 'EINECS 236-141-1', 'UNII-U22U244M9X', '9-(N-Methyl-piperidyliden-4)thioxane maleate', '9-(1-Methyl-4-piperidylene)thioxanthene maleate', 'Prestwick_656', 'Thioxanthene, 9-(1-methyl-4-piperidylene)-, maleate', '1-Methyl-4-(9H-thioxanthen-9-ylidene)piperidinium hydrogen maleate', '1-METHYL-4-[THIOXANTHEN-9-YLIDENE]PIPERIDINE MALEATE SALT', 'SCHEMBL301225', 'SPECTRUM1501114', 'CHEMBL1523827', 'HMS501F14', 'HY-B1101A', 'HMS1568L10', 'HMS1921F09', 'HMS2095L10', 'HMS3712L10', 'Pharmakon1600-01501114', 'Tox21_111354', 'CCG-39945', 'NSC757828', 'PIMETHIXENE MALEATE [WHO-DD]', 's3913', 'Tox21_111354_1', 'NCGC00016698-06', 'NCGC00094897-02', 'BS-51235', 'CS-0094035', 'Pimethixene maleate salt, analytical standard', 'E74008', 'J-006075', 'SR-01000872656-1', 'SR-01000872656-2', 'Q27290578', '1-METHYL-4-(THIOXANTHEN-9-YLIDENE)PIPERIDINE MALEATE', '(Z)-but-2-enedioic acid;1-methyl-4-thioxanthen-9-ylidenepiperidine', 'pimethixene', 'Pimethixene maleate', '13187-06-9']	293.123821	4.353260000000003	positive	mcebio	pluskal_mce_1D2_O9_id
FAIIFDPAEUKBEP-UHFFFAOYSA-N	FAIIFDPAEUKBEP	COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1	nilvadipine	['nilvadipine', '75530-68-6', 'Escor', 'Nivadil', 'Nivadipine', 'FR-34235', 'FK 235', 'Nivadip', 'Dl-nilvadipine', 'FR 34235', 'SK&F 102,362', 'CL 287,389', 'FK-235', 'CL-287389', 'Nilvadipine (ARC029)', '5-isopropyl 3-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'SK&F-102362', '3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'CL-287,389', 'DTXSID2046624', '0214FUT37J', '5-Isopropyl 3-methyl 2-cyano-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'SKF-102362', '3,5-Pyridinedicarboxylic acid, 2-cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-methyl 5-(1-methylethyl) ester', 'NCGC00167435-01', 'SK&F-102,362', 'Nilvadipinum [Latin]', 'Nilvadipino [Spanish]', 'nivaldipine', 'Nilvadipino', 'Nilvadipinum', '3-methyl 5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Nilvadipine [USAN:INN:JAN]', 'BRN 3572609', 'UNII-0214FUT37J', 'ARC029', 'Nivadil (TN)', 'MFCD00867065', 'NILVADIPINE [MI]', 'NILVADIPINE [INN]', 'NILVADIPINE [JAN]', 'NILVADIPINE [USAN]', 'NILVADIPINE [MART.]', 'SCHEMBL33729', '(+/-)-NILVADIPINE', 'NILVADIPINE [WHO-DD]', 'CHEMBL517427', 'DTXCID0026624', 'CHEBI:31911', 'FAIIFDPAEUKBEP-UHFFFAOYSA-', 'GTPL10160', 'Nilvadipine (JP17/USAN/INN)', 'HMS3651J11', 'HMS3714A17', 'HMS3884F16', 'BCP06007', 'ARC029;FR34235', 'Tox21_112439', 'BDBM50103634', 'AKOS015907577', 'CCG-220648', 'DB06712', 'FR34235', 'KS-1303', 'NCGC00167435-02', 'NCGC00167435-03', 'NCGC00167435-07', '2-Cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-methyl 5-(1-methylethyl) ester', '2-Cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 5-Isopropyl 3-Methyl Ester', '3,5-Pyridinedicarboxylic acid, 2-cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-methyl-5-(1-methylethyl) ester', '5-Isopropyl 3-Methyl 2-Cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', 'AC-28326', 'HY-14284', 'O3-methyl O5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'CAS-75530-68-6', 'DB-055963', 'N0899', 'NS00003603', 'S2721', 'SW219572-1', 'D01908', 'AB01566895_01', 'A838445', 'EN300-19767511', 'SR-01000872715', 'Q7037489', 'SR-01000872715-1', 'O3-methyl O5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-', '(+)-5-isopropyl 3-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-propan-2-yl ester', '5-isopropyl 3-methyl (+)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '5-isopropyl 3-methyl (-)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '5-Isopropyl3-methyl 2-cyano-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'InChI=1/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3', 'FK235', 'FT-0630839', 'FK235; FR34235', 'nilvadipine', 'Nilvadipine', '75530-68-6']	385.127385	2.02256	negative	mcebio	pluskal_mce_1D2_O9_id
OUBCNLGXQFSTLU-UHFFFAOYSA-N	OUBCNLGXQFSTLU	O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1	O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1	Nitisinone	['Nitisinone', '104206-65-7', 'Orfadin', '2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione', 'Nitisone', 'NTBC', '2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione', 'nitisinona', 'nitisinonum', '2-(2-Nitro-4-trifluoromethylbenzoyl)cyclohexane-1,3-dione', '2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione', 'SC 0735', 'SC-0735', '2-(Alpha,alpha,alpha-trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione', 'NITYR', 'UNII-K5BN214699', 'CHEBI:50378', '2-{[2-nitro-4-(trifluoromethyl)phenyl]carbonyl}cyclohexane-1,3-dione', '1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethyl)benzoyl)-', '1,3-Cyclohexanedione, 2-[2-nitro-4-(trifluoromethyl)benzoyl]-', 'K5BN214699', 'CHEMBL1337', 'MFCD01752192', 'SC0735', 'Nitisinone [INN]', 'NITISINONE (MART.)', 'NITISINONE [MART.]', 'Nitisinone [USAN:INN]', 'C14H10F3NO5', 'NTBC cpd', 'SMR002529592', 'Orfadin (TN)', 'Nitisinone (JAN/USAN/INN)', 'FE-0200', '2-[2-Nitro-4-(trifluoromethyl)benzoyl]-1,3-cyclohexanedione', 'NITISINONE [MI]', 'NITISINONE [JAN]', 'NITISINONE [USAN]', 'NITISINONE [VANDF]', 'NITISINONE [WHO-DD]', 'BIDD:PXR0129', 'MLS004774025', 'MLS006011955', 'NITISINONE [EMA EPAR]', 'SCHEMBL338795', 'GTPL6834', 'DTXSID9042673', 'NITISINONE [ORANGE BOOK]', 'Nitisinone, >=95% (HPLC)', 'SCHEMBL15996621', 'A16AX04', 'OUBCNLGXQFSTLU-UHFFFAOYSA-N', 'HMS3740A15', 'HMS3870K03', 'BCP15276', 'HY-B0607', 'BDBM50088804', 'NSC773149', 'RB3134', 's5325', 'AKOS015891363', 'AKOS015994590', 'AM62666', 'CCG-222085', 'DB00348', 'EX-6233', 'NSC-773149', 'SB19017', 'NCGC00185778-01', 'NCGC00185778-02', 'NCGC00185778-04', 'NCGC00185778-07', 'AC-26934', 'SY047291', 'FT-0672739', 'N1054', 'NS00005659', 'D05177', 'EN300-123436', 'A800922', 'SR-01000940576', 'J-505680', 'Q3877355', 'SR-01000940576-2', 'NTBC; Nitisone; SC0735; SC 0735; SC-0735', 'Z1172207721', '2-(2-Nitro-4-(trifluoromethyl)-benzoyl)cyclohexane-1,3-dione', '2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione;Nitisinone', '2-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-P-TULUOYL)-1,3-CYCLOHEXANEDIONE', 'DB-014936', 'NTBC; Nitisone; SC0735', 'Nitisinone', 'Nitisinone', '104206-65-7']	329.051107	2.2445700000000004	missing	mcebio	pluskal_mce_1D2_O9_id
PDMMFKSKQVNJMI-BLQWBTBKSA-N	PDMMFKSKQVNJMI	CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	testosterone propionate	['testosterone propionate', '57-85-2', 'Agovirin', 'Androlon', 'Androteston', 'Aquaviron', 'Hormoteston', 'Enarmon', 'Bio-testiculina', 'Androtest P', 'Androsteston', 'Masenate', 'Orchistin', 'Pantestin', 'Propiokan', 'Solvotest', 'Sterandryl', 'Synandrol', 'Synerone', 'Testaform', 'Testodet', 'Testodrin', 'Testogen', 'Testolets', 'Testonique', 'Testormol', 'Testosid', 'Testoxyl', 'Uniteston', 'Nasdol', 'Orchiol', 'Telipex', 'Testrex', 'Tostrin', 'Vulvan', 'Neo-Hombreol', 'Okasa-Mascul', 'Andrusol-P', 'Oreton propionate', 'Andronate', 'Testex', 'Orchisterone', 'Testosteroni propionas', 'Androgen', 'Testosteron propionate', 'Primotestone', 'NSC 9166', 'Homandren (amps)', 'Testoviron (ampule)', 'CCRIS 575', 'Testosterone-17beta propionate', 'Testosterone-17beta-propionate', 'Testosterone, propionate', 'Testosterone-17-beta-propionate', 'Testosterone (propionate)', 'Testosteron 17-propionate', 'Testosterone-17-propionate', 'NSC-9166', 'Testosterone propionate ciii', 'EINECS 200-351-1', 'UNII-WI93Z9138A', 'DTXSID9036515', '17beta-(Propionyloxy)androst-4-en-3-one', 'AI3-26378', 'WI93Z9138A', '17beta-Hydroxyandrost-4-en-3-one propionate', 'NRB-03689', '17beta-Hydroxy-4-androsten-3-one 17-propionate', 'Androst-4-en-3-one, 17beta-hydroxy-, propionate', 'delta(sup 4)-Androstene-17-beta-propionate-3-one', 'CHEMBL1170', '17beta-Hydroxyandrost-4-en-3-one-17beta-propionate', 'CHEBI:9466', 'DTXCID7016515', 'NSC9166', 'Testosterone 17.beta.-propionate', 'Testosterone-17.beta.-propionate', 'Testosterone propionate [USP:JAN]', 'NCGC00016254-01', 'Testosterone 17-propionate', '(17beta)-3-oxoandrost-4-en-17-yl propionate', '17-propionyl-17beta-hydroxyandrost-4-en-3-one', 'Testosterone propionate (USP:JAN)', 'TESTOSTERONE PROPIONATE (MART.)', 'TESTOSTERONE PROPIONATE [MART.]', 'CAS-57-85-2', 'Androst-4-en-3-one, 17-(1-oxopropoxy)-, (17.beta.)-', 'testosteron-17-propionat', 'TESTOSTERONE PROPIONATE (EP MONOGRAPH)', 'TESTOSTERONE PROPIONATE (USP IMPURITY)', 'TESTOSTERONE PROPIONATE [EP MONOGRAPH]', 'TESTOSTERONE PROPIONATE [USP IMPURITY]', 'TESTOSTERONE PROPIONATE (USP MONOGRAPH)', 'TESTOSTERONE PROPIONATE [USP MONOGRAPH]', 'Orchisterone-P', 'Testoviron (amps)', 'Perandren (Amp.)', 'Prestwick_432', 'Testex (TN)', '17.beta.-(Propionyloxy)androst-4-en-3-one', 'Androst-4-en-3-one, 17-(1-oxopropoxy)-, (17b)-', 'Androst-4-en-3-one, 17-(1-oxopropoxy)-, (17beta)-', 'TEXTES DEPOT', '.DELTA.4-androstene-17.beta.-propionate-3-one', '17.beta.-hydroxyandrost-4-en-3-one, propionate', '3-Oxoandrost-4-en-17-yl propionate, (17.beta.)-', 'Prestwick0_000401', 'Prestwick1_000401', 'Prestwick2_000401', 'Prestwick3_000401', 'Androst-4-en-3-one, 17.beta.-hydroxy-, propionate', '17-(1-Oxopropoxy)androst-4-en-3-one, (17.beta.)-', 'SCHEMBL4044', 'BSPBio_000322', '[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate', 'MLS002153796', 'Testosterone propionate, solid', 'SPBio_002261', 'BPBio1_000356', 'GTPL7100', 'Testosterone-17.beta.propionate', 'Androst-4-en-3-one, 17-(1-oxopropoxy)-(17-beta)-', 'PDMMFKSKQVNJMI-BLQWBTBKSA-N', 'HMS1569A04', 'HMS2096A04', 'HMS2272K06', 'HMS3713A04', 'Testosterone propionate (Agovirin)', 'HY-B1269', 'TESTOSTERONE 17beta-PROPIONATE', 'TESTOSTERONE PROPIONATE [MI]', 'Tox21_110330', 'Tox21_302270', 'BDBM50215709', 'LMST02020076', 'Testosterone propionate (JP17/USP)', 'TESTOSTERONE PROPIONATE [JAN]', 'AKOS005622513', 'AKOS015842719', 'Tox21_110330_1', 'CCG-220401', 'CS-4905', 'DB01420', 'TESTOSTERONE PROPIONATE [VANDF]', 'TESTOSTERONE PROPIONATE [WHO-DD]', 'TESTOSTERONE PROPIONATE [WHO-IP]', 'NCGC00179602-01', 'NCGC00179602-03', 'NCGC00179602-06', 'NCGC00255481-01', 'AC-12172', 'AC-33160', 'SMR000058348', 'VS-09499', '3-Oxoandrost-4-en-17beta-yl  propanoate', 'BCP0726000215', 'TESTOSTERONE PROPIONATE [GREEN BOOK]', 'NS00015421', 'T0028', 'TESTOSTERONE PROPIONATE [ORANGE BOOK]', 'TESTOSTERONI PROPIONAS [WHO-IP LATIN]', 'C08158', 'D00959', '(17beta)-17-(1-Oxopropoxy)androst-4-en-3-one', 'Testosterone Propionate 1.0 mg/ml in Acetonitrile', 'Testosterone Propionate (1.0mg/ml in Acetonitrile)', 'Testosterone propionate, tested according to Ph.Eur.', 'W-105436', 'BRD-K90553655-001-03-6', 'Q10354588', 'WLN: L E5 B666 OV MUTJ A E FO52 -B&AEF', 'Androst-4-en-3-one, 17-(1-oxopropoxy)-(17.beta.)-', '17-(1-OXOPROPOXY)-(17-BETA)-ANDROST-4-EN-3-ONE', 'Testosterone propionate, British Pharmacopoeia (BP) Reference Standard', 'Testosterone propionate, European Pharmacopoeia (EP) Reference Standard', 'Testosterone propionate, United States Pharmacopeia (USP) Reference Standard', '(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate', 'Propionic acid (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester', 'Propionic acid 10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester', 'Propionic acid 10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester(Testosterone Propionate)', 'Testosterone propionate for system suitability, European Pharmacopoeia (EP) Reference Standard', '(17beta)-3-oxoandrost-4-en-17-yl propanoate', 'BBL029912', 'MFCD00003653', 'STK801834', 'testosterone propionate', 'Testosterone propionate', '57-85-2']	344.235145	4.840100000000005	positive	mcebio	pluskal_mce_1D2_O9_id
QNVWGEJMXOQQPM-UHFFFAOYSA-N	QNVWGEJMXOQQPM	Cc1cc(=O)oc2cc(O)cc(O)c12	Cc1cc(=O)oc2cc(O)cc(O)c12	5,7-DIHYDROXY-4-METHYLCOUMARIN	['5,7-DIHYDROXY-4-METHYLCOUMARIN', '2107-76-8', '5,7-Dihydroxy-4-methyl-2H-chromen-2-one', '4-Methyllimetol', '4-Methyl-5,7-dihydroxycoumarin', '5,7-dihydroxy-4-methylchromen-2-one', '2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl-', 'Coumarin, 5,7-dihydroxy-4-methyl-', '5,7-Dihydroxy-4-methyl-2-benzopyrone', '5,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one', 'MFCD00016966', '5,7-Dihydroxy-4-methyl-chromen-2-one', 'CHEMBL12252', '5,7-Dihydroxy 4-methylcoumarin', 'DTXSID0025078', '4-methyl-5,7-dihydroxy-coumarin', 'NSC5302', 'VP62D4346M', 'NSC-5302', '5,7-dihydroxy-4-methylcoumarin monohydrate', 'CCRIS 5908', 'HSDB 4277', 'NSC 5302', 'EINECS 218-289-9', '5,7-Dihydroxy-4-methyl-2-chromenone', 'SpecPlus_000809', 'Coumarin derivative, 1b', 'AI3-23192', 'Maybridge1_004060', 'Spectrum2_001356', 'methyl-2H-chromen-2-one', 'Oprea1_360904', '189251-57-8', 'MLS002207303', 'DivK1c_006905', 'SCHEMBL403833', 'UNII-VP62D4346M', 'SPBio_001571', '5,7-Dihydroxy-4-methyl-2H-chromen-2-one Monohydrate', 'DTXCID805078', 'KBio1_001849', '?5,7-Dihydroxy-4-methylcoumarin', 'CHEBI:176669', 'HY-N4102', 'Tox21_200882', 'BBL027825', 'BDBM50022180', 'CCG-39294', 's9380', 'STL372635', 'AKOS005175144', 'AM84731', '5,7-Dihydroxy-4-methylcoumarin, 98%', '5-7-DIHYDROXY-4-METHYLCOUMARIN', 'NCGC00091651-01', 'NCGC00091651-02', 'NCGC00258436-01', 'AS-37776', 'SMR001306810', 'CAS-2107-76-8', 'DIHYDROXY-4-METHYLCOUMARIN, 5,7-', 'A4571', 'CS-0032108', 'D4747', 'EU-0034205', 'NS00014748', '5,7-Dihydroxy-4-methyl-2H-chromen-2-one #', '5,7-DIHYDROXY-4-METHYLCOUMARIN [HSDB]', 'EN300-302651', '2H-1-Benzopyran-2-one, 5, 7-dihydroxy-4-methyl-', 'J-013822', 'BRD-K17275330-001-03-9', 'Q27291948', 'ACT08216', 'ALBB-015749', 'FT-0602236', '5,7-DIHYDROXY-4-METHYLCOUMARIN', '5,7-Dihydroxy-4-methylcoumarin', '2107-76-8']	192.042259	1.00456	negative	mcebio	pluskal_mce_1D2_O10_id
BLGXFZZNTVWLAY-DIRVCLHFSA-N	BLGXFZZNTVWLAY	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4	Rauwolscine	"['Rauwolscine', 'alpha-Yohimbine', '131-03-3', 'Corynanthidine', 'Isoyohimbine', 'Mesoyohimbine', 'meso-Yohimbine', '.alpha.-Yohimbine', 'Methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate', 'T4LJ7LU45W', 'CHEMBL10347', 'methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'DTXSID2045608', 'CHEBI:48562', '17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester', 'NCGC00017260-05', 'methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate', '17-alpha-Hydroxy-20-alpha-yohimban-16-beta-carboxylic acid methyl ester', '20-alpha-Yohimban-16-beta-carboxylic acid, 17-alpha-hydroxy-, methyl ester', '[3H]rauwolscine', ""(1S,2S,4aS,13bS,14aS)-Methyl 2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", 'methyl hydroxy[?]carboxylate', 'SR-01000075289', 'UNII-T4LJ7LU45W', 'yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)-', 'EINECS 205-006-9', 'I+/--Yohimbin', 'Spectrum_001458', 'Prestwick0_000577', 'Prestwick1_000577', 'Prestwick2_000577', 'Prestwick3_000577', 'Spectrum2_000870', 'Spectrum3_001761', 'Spectrum4_000319', 'Spectrum5_001121', 'Rauwolscine (6CI,7CI)', 'Rauwolscine;[3H]rauwolscine', 'Lopac0_001093', 'BSPBio_000394', 'BSPBio_003221', 'GTPL136', 'GTPL223', 'KBioGR_000938', 'KBioSS_001938', 'YOHIMBINE, .ALPHA.-', 'DivK1c_000414', 'SCHEMBL244514', 'SPBio_000919', 'SPBio_002613', 'BPBio1_000434', '.ALPHA.-YOHIMBINE [MI]', 'Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.', 'DTXCID0025608', 'KBio1_000414', 'KBio2_001938', 'KBio2_004506', 'KBio2_007074', 'KBio3_002721', 'NINDS_000414', 'Tox21_110811', 'BDBM50026636', '-Yohimbine;Corynanthidine;Isoyohimbine', 'AKOS032948426', 'CCG-205170', 'SDCCGMLS-0066742.P001', 'SDCCGSBI-0051063.P003', 'IDI1_000414', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- (9CI)', '.ALPHA.-YOHIMBINE [EP IMPURITY]', 'NCGC00017260-06', 'CAS-131-03-3', 'FS-10296', 'AB00514662', 'NS00079316', '5-AMINO-1-BENZOTHIOPHENE-2-CARBOXYLICACID', 'Q7296272', 'SR-01000075289-6', 'SR-01000075289-7', 'SR-01000075289-8', 'BRD-K77474816-003-04-2', 'BRD-K77474816-003-05-9', 'BRD-K77474816-003-09-1', 'YOHIMBINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'METHYL 17.ALPHA.-HYDROXY-20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE', '20alpha-Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI)', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-beta,17-alpha,20-alpha)-', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (17alpha,20alpha)-', '112350-93-3', 'YOHIMBAN-16-CARBOXYLIC ACID, 17-HYDROXY-, METHYL ESTER, (16.BETA.,17.ALPHA.,20.ALPHA.)-', 'Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, (16b,17a,20a)-', '6211-32-1', 'Rauwolscine (hydrochloride)', 'Rauwolscine hydrochloride', 'alpha-Yohimbine hydrochloride', 'Rauwolscine HCl', 'PQ323MIB24', 'Fauwolscine, hydrochloride', 'Methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate hydrochloride', 'alpha-Yohimbin hydrochloride', 'SMR000718802', 'Rauwolscine * HCl', 'EINECS 228-279-6', 'NSC 407307', 'UNII-PQ323MIB24', 'MFCD00069342', 'NSC-407307', 'a-Yohimbine hydrochloride', 'Isoyohimbine hydrochloride', 'Corynanthidine hydrochloride', 'MLS001306433', 'MLS001333079', 'MLS001333080', 'MLS002153884', 'RAUWOLSCINEHYDROCHLORIDE', 'SCHEMBL178033', 'SPECTRUM1503639', 'CHEMBL1257131', 'DTXSID20977705', 'HMS1569D16', 'Tox21_501093', 'CCG-40064', 'HY-12710A', 's5337', 'AKOS016012193', '.ALPHA.-YOHIMBINE HYDROCHLORIDE', 'CS-6984', 'LP01093', '20-alpha-Yohimban-16-beta-carboxylic acid, 17-alpha-hydroxy-, methyl ester, hydrochloride', '20alpha-Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester, monohydrochloride', 'NCGC00094366-01', 'NCGC00094366-02', 'NCGC00094366-03', 'NCGC00261778-01', 'MS-26517', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, monohydrochloride, (16beta,17alpha,20alpha)-', 'YOHIMBINE HYDROCHLORIDE, .ALPHA.-', '.ALPHA.-YOHIMBINE HYDROCHLORIDE [MI]', 'EU-0101093', 'SR-01000597880', 'SR-01000075289-2', 'SR-01000597880-1', 'Q27286701', '17?-Hydroxy-20?-yohimban-16?-carboxylic acid,methyl ester hydrochloride', ""(1s,2s,4as,13bs,14as)-methyl 2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate hydrochloride"", 'methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride', 'YOHIMBAN-16-CARBOXYLIC ACID, 17-HYDROXY-, METHYL ESTER, HYDROCHLORIDE (1:1), (16.BETA.,17.ALPHA.,20.ALPHA.)-', 'α-Yohimbine hydrochloride; Corynanthidine hydrochloride; Isoyohimbine hydrochloride', 'Rauwolscine', 'Rauwolscine (hydrochloride)', '6211-32-1']"	354.194343	2.10926	positive	mcebio	pluskal_mce_1D2_O10_id
QMLVECGLEOSESV-RYUDHWBXSA-N	QMLVECGLEOSESV	CN1CC2CC1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1	CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1	Danofloxacin	['Danofloxacin', '112398-08-0', 'Danofloxacine', 'Danofloxacino', 'Danofloxacinum', 'Advocin', 'UNII-24CU1YS91D', '24CU1YS91D', 'Danofloxacine [INN-French]', 'Danofloxacinum [INN-Latin]', 'Danofloxacino [INN-Spanish]', 'DTXCID8026432', 'DTXSID0046432', 'Danofloxacin (INN)', 'MFCD00864910', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo(2.2.1)hept-2-yl)-4-oxo-, (1S)-', 'NCGC00164548-01', 'A180', 'DANOFLOXACIN [INN]', 'Danofloxacine (INN-French)', 'Danofloxacinum (INN-Latin)', 'Danofloxacino (INN-Spanish)', '1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-((1S,4S)-5-METHYL-2,5-DIAZABICYCLO(2.2.1)HEPT-2-YL)-4-OXO-3-QUINOLINECARBOXYLIC ACID', '1-Cyclopropyl-6-fluoro-7-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'CAS-112398-08-0', 'Danofloxacin [INN:BAN]', '1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Advocin (TN)', 'DANOFLOXACIN [MI]', '5-methyl-2,5-diazabicyclo', 'MLS004774070', 'SCHEMBL149627', 'CHEMBL157548', 'DANOFLOXACIN [GREEN BOOK]', 'CHEBI:183837', 'QMLVECGLEOSESV-RYUDHWBXSA-N', 'Advocin Sterile Injectable Solution', 'Tox21_112177', 'A180 (TN)', 'AKOS016844311', 'Tox21_112177_1', 'CS-W011833', 'DB11393', 'HY-W011117', 'NCGC00164548-02', '1-cyclopropyl-6-fluoro-7-((1S,4S)-', 'SMR003500744', '[2.2.1]heptan-2-yl)-4-oxo-1,4-', 'Danofloxacin 100 microg/mL in Acetonitrile', 'D07774', 'F87699', 'AB01566811_01', 'Danofloxacin, VETRANAL(TM), analytical standard', 'A802567', 'EN300-19651949', 'SR-01000872586', 'Q5220980', 'SR-01000872586-1', '1-Cyclopropyl-6-fluoro-7-((1S,4S)-3-methyl-3,6-diazabicyclo(2.2.1)heptan-6-yl)-4-oxoquinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-7-[(1s,4s)-3-methyl-3,6-diazabicyclo[2.2.1]heptan-6-yl]-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', '1-cyclopropyl-6-luoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-', '1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid', '119478-55-6', 'Danofloxacin (mesylate)', 'Danofloxacin mesylate', 'DANOFLOXACIN MESILATE', 'Danofloxacin Methanesulfonate', 'Advocid', 'Danofloxacin mesylate [USAN]', 'cp 76136-27', 'CP-76136-27', '94F3SX3LEM', 'CP-76,136-27', '119478-55-6 (mesylate)', '1-Cyclopropyl-6-fluoro-1,4-dihydro-7-((1S,4S)-5-methyl-2,5-diazabicyclo(2.2.1)hept-2-yl)-4-oxo-3-quinolinecarboxylic acid, monomethanesulfonate', 'Danofloxacin mesylate (USAN)', 'Danofloxacin mesylate 100 microg/mL in Acetonitrile', '1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo(2.2.1)hept-2-yl)-4-oxo-, (1S)-, monomethanesulfonate', 'DANOFLOXACIN MESILATE HYDRATE [JAN]', 'UNII-94F3SX3LEM', '1-Cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-3-quinolinecarboxylic acid, monomethanesulfonate', 'Advocid (TN)', 'CP 76,136-27', 'Danofloxacin mesilate hydrate', 'SCHEMBL418388', 'Danofloxacin monomethanesulfonate', 'CHEMBL2106153', 'DTXSID30922988', 'CHEBI:181474', '1-cyclopropyl-6-fluoro-7-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfonic acid (1:1)', 'HY-B0501', 'MFCD00673687', 's3058', 'DANOFLOXACIN MESILATE [MART.]', 'AKOS015895387', '2,4-Dimethylpyrrole-3-carboxylicacid?', 'CCG-269267', '1-Cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-3-Quinolinecarboxylic Acid Mesylate', 'AS-75249', 'DANOFLOXACIN METHANESULFONATE [MI]', 'C71643', 'D-0245', 'D03646', 'Q27271680', 'Danofloxacin mesylate, Antibiotic for Culture Media Use Only', '1-Cyclopropyl-6-fluoro-7-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonic acid salt', '1-Cyclopropyl-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid--methanesulfonic acid (1/1)', '1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid', '1-cyclopropyl-6-luoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulonic acid', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-, methanesulfonate (1:1)', 'Danofloxacin', 'Danofloxacin (mesylate)', '119478-55-6']	357.14887	2.10255	both	mcebio	pluskal_mce_1D2_O10_id
QIVBCDIJIAJPQS-VIFPVBQESA-N	QIVBCDIJIAJPQS	NC(Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	L-tryptophan	"['L-tryptophan', 'tryptophan', '73-22-3', 'h-Trp-oh', 'L-Tryptophane', '(S)-Tryptophan', 'Tryptophane', 'trofan', 'tryptacin', 'Ardeytropin', 'Optimax', 'Pacitron', '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid', 'Indole-3-alanine', 'Kalma', 'L-beta-3-Indolylalanine', 'L-Tryptofan', 'L-Trp', 'L-(-)-Tryptophan', '3-Indol-3-ylalanine', '(-)-Tryptophan', 'Tryptophan (H-3)', '1-beta-3-Indolylalanine', 'triptofano', 'Tryptophanum', 'Tryptan', 'Lyphan', '1beta-3-Indolylalanine', 'Tryptophan (VAN)', 'Triptofano [Spanish]', 'Tryptophanum [Latin]', '1H-Indole-3-alanine', 'Tryptophan, L-', '2-Amino-3-indolylpropanoic acid', 'L(-)-Tryptophan', '(L)-TRYPTOPHAN', '(S)-alpha-Amino-1H-indole-3-propanoic acid', 'Tryptophane [French]', ""alpha'-Amino-3-indolepropionic acid"", 'Tryptophan [USAN:INN]', 'L-alpha-amino-3-indolepropionic acid', 'EH 121', 'L-alpha-Aminoindole-3-propionic acid', 'trp', 'Sedanoct', '(S)-alpha-Aminoindole-3-propionic acid', 'Trytophan-', 'CCRIS 617', '1H-Indole-3-alanine (VAN)', 'HSDB 4142', 'Alanine, 3-indol-3-yl-', 'NCI-C01729', 'AI3-18478', 'L-Alanine, 3-(1H-indol-3-yl)-', '1H-Indole-3-alanine, (S)-', 'alpha-Amino-3-indolepropionic acid, L-', 'CHEBI:16828', '(S)-alpha-amino-beta-(3-indolyl)-propionic acid', 'UNII-8DUH1N11BX', '(S)-2-Amino-3-(3-indolyl)propionic acid', 'EINECS 200-795-6', '8DUH1N11BX', 'NSC 13119', 'Indole-3-propionic acid, alpha-amino-', '1H-Indole-3-propanoic acid, alpha-amino-, (S)-', 'Propionic acid, 2-amino-3-indol-3-yl-', 'DTXSID5021419', 'Lopac-T-0254', 'MFCD00064340', 'NSC-13119', 'Tryptophan ((-),l,s)', '(S)-alpha-Amino-beta-indolepropionic acid', 'CHEMBL54976', 'DTXCID801419', 'EC 200-795-6', '(S)-2-Amino-3-(1H-indol-3-yl)propanoic acid', 'Tryptophanum (Latin)', 'TRYPTOPHAN (II)', 'TRYPTOPHAN [II]', 'TRYPTOPHAN (MART.)', 'TRYPTOPHAN [MART.]', 'Htrp', 'l-b-3-Indolylalanine', 'TRYPTOPHAN (EP MONOGRAPH)', 'TRYPTOPHAN [EP MONOGRAPH]', 'Levotryptophan', 'TRYPTOPHAN (USP MONOGRAPH)', 'TRYPTOPHAN [USP MONOGRAPH]', 'beta-3-indolylalanine', 'CAS-73-22-3', 'Propionic acid, 2-amino-3-indol-3-yl', 'L-Tryptophan (9CI)', 'Tryptophan (USP/INN)', '(S)-a-Amino-b-indolepropionic acid', 'N-ACETYLTRYPTOPHAN IMPURITY A (EP IMPURITY)', 'N-ACETYLTRYPTOPHAN IMPURITY A [EP IMPURITY]', '(S)-a-Aminoindole-3-propionic acid', 'Alanine, 3-indol-3-yl', 'L-Tryptophan-13C11,15N2', '(2S)-2-amino-3-(1H-indol-3-yl)propanoate', 'trytophan', '(S)-a-Amino-1H-indole-3-propanoic acid', 'TRP-01', 'L-Trytophan', '1qaw', '80206-30-0', 'L-Tryptophan,(S)', 'L-Trp-OH', '2a4m', 'H-L-Trp-OH', 'TRYPTOPHAN [MI]', 'L-Tryptophan (JP17)', 'TRYPTOPHAN [INN]', 'S(-)-1-alpha-Aminoindole-3-propionic acid', 'TRYPTOPHAN [HSDB]', 'TRYPTOPHAN [INCI]', 'TRYPTOPHAN [USAN]', 'Tryptophan (L-Tryptophan)', 'TRYPTOPHAN [VANDF]', 'Tryptophan, L- (8CI)', 'bmse000050', 'bmse000868', 'bmse001017', 'Epitope ID:136043', 'T 0254', 'L-TRYPTOPHAN [FCC]', 'L-TRYPTOPHAN [JAN]', 'SCHEMBL7328', '2-Amino-3-indolylpropanoate', '(S)-(-)-2-Amino-3-(3-indolyl)propionic Acid', '(S)-1H-Indole-3-alanine', 'Lopac0_001183', 'GTPL717', 'L-TRYPTOPHAN [VANDF]', 'MLS001056750', 'DivK1c_000457', 'L-TRYPTOPHAN [USP-RS]', '(s)-a-amino-b-indolepropionate', '151A3008-4CFE-40C9-AC0B-467EF0CB50EA', '(S)-a-Aminoindole-3-propionate', 'BDBM21974', 'HMS501G19', 'KBio1_000457', 'N06AX02', '3-(1H-indol-3-yl)-L-Alanine', 'L-a-Amino-3-indolepropionic acid', 'NINDS_000457', 'QIVBCDIJIAJPQS-VIFPVBQESA-N', 'alpha-Aminoindole-3-propionic acid', 'HMS3263N07', 'Pharmakon1600-01500600', '202406-50-6', 'HY-N0623', 'STR02722', '(S)-alpha-Aminoindole-3-propionate', 'Tox21_201246', 'Tox21_300359', 'Tox21_501183', 'NSC757373', 's3987', '(s)-alpha-amino-beta-indolepropionate', 'L-Tryptophan, Vetec(TM), 98.5%', '(S)-a-Amino-1H-indole-3-propanoate', 'AKOS015854052', 'Indoe-3-propionic acid, alpha-amino-', 'AM82273', 'CCG-205257', 'CS-W020011', 'DB00150', 'LP01183', 'NSC-757373', 'SDCCGSBI-0051150.P002', 'IDI1_000457', 'NCGC00015994-01', 'NCGC00094437-01', 'NCGC00094437-02', 'NCGC00094437-03', 'NCGC00094437-04', 'NCGC00094437-08', 'NCGC00254424-01', 'NCGC00258798-01', 'NCGC00261868-01', '(S)-alpha-Amino-1H-indole-3-propanoate', 'AC-17050', 'BP-13286', 'IS_TRYPTOPHAN-2,4,5,6,7-D5', 'SMR000326686', 'TS-04426', 'L-Tryptophan, BioUltra, >=99.5% (NT)', 'EU-0101183', 'NS00003513', 'T0541', '(S)-Tryptophan 1H-Indole-3-alanine, (S)-', 'EN300-52634', 'C00078', 'D00020', 'L-.ALPHA.-AMINO-3-INDOLEPROPIONIC ACID', 'L-Tryptophan, reagent grade, >=98% (HPLC)', 'M02943', 'P16427', 'AB00373874_05', 'L-Tryptophan, Vetec(TM) reagent grade, >=98%', '(S)-2-amino-3-(1H-Indol-3-yl)-propionic acid', 'A837752', 'L-Tryptophan, Cell Culture Reagent (H-L-Trp-OH)', 'Q181003', 'SR-01000075590', '4-(3-METHOXYANILINO)-4-OXOBUT-2-ENOICACID', 'SR-01000075590-1', 'F0001-2364', 'Z756440056', '1H-INDOLE-3-PROPANOIC ACID, .ALPHA.-AMINO-, (S)-', 'L-Tryptophan, certified reference material, TraceCERT(R)', 'Tryptophan, European Pharmacopoeia (EP) Reference Standard', 'L-Tryptophan, United States Pharmacopeia (USP) Reference Standard', 'L-Tryptophan, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 99.0-101.0%', 'D-Trp-OH', 'Tryptophan [WHO-DD]', 'ACT08662', 'DB-029986', 'Tryptophan; Tryptophane', 'L-tryptophan', 'L-Tryptophan', '73-22-3']"	204.089878	0.6391699999999996	positive	mcebio	pluskal_mce_1D2_O10_id
OFKGGSVHXHMDDN-KRWDZBQOSA-N	OFKGGSVHXHMDDN	CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1CC(O)COc1ccc(Cl)cc1	CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1	Sec	['Sec', '1802997-81-4', 'ethyl 2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate', 'EX-A7661', 'AKOS040755321', 'VC-7814', 'MS-27666', 'HY-125355', 'CS-0090670', 'G17466', 'Sec', 'SEC', '1802997-81-4']	430.12955	2.469150000000001	positive	mcebio	pluskal_mce_1D2_O10_id
POJWUDADGALRAB-UHFFFAOYSA-N	POJWUDADGALRAB	NC(=O)NC1NC(=O)NC1=O	NC(=O)NC1NC(=O)NC1=O	allantoin	['allantoin', '97-59-6', '5-Ureidohydantoin', 'Glyoxyldiureide', '1-(2,5-dioxoimidazolidin-4-yl)urea', 'Cordianine', 'Glyoxyldiureid', 'Allantol', 'Alantan', 'Sebical', 'AVC/Dienestrolcream', 'Urea, (2,5-dioxo-4-imidazolidinyl)-', 'Psoralon', 'Septalan', 'Hydantoin, 5-ureido-', 'Cutemol emollient', '(2,5-Dioxo-4-imidazolidinyl)urea', 'Uniderm A', '(2,5-dioxoimidazolidin-4-yl)urea', 'Glyoxylic(acid) diureide', 'DL-Allantoin', 'Glyoxylic diureide', 'NSC 7606', '5-Ureido-2,4-imidazolidindion', 'Alwextin', 'Caswell No. 024', 'CCRIS 1958', '2,5-Dioxo-4-imidazolidinyl-urea', 'N-(2,5-Dioxo-4-imidazolidinyl)urea', 'EPA Pesticide Chemical Code 085701', '4-ureido-2,5-Imidazolidinedione', 'Idelalisib metabolite m1a', 'AI3-15281', 'NSC-7606', 'Fancol TOIN', '5-Ureidohydrantoin', 'EINECS 202-592-8', 'BRN 0102364', '(+/-)-Allantoin', '5-Ureido-2,4-imidazolidindione', 'DTXSID3020043', 'UNII-344S277G0Z', 'CHEBI:15676', 'HSDB 7490', 'NSC7606', 'Allantoin (JAN/USP)', 'MFCD00005260', 'N-(2,5-dioxoimidazolidin-4-yl)urea', '344S277G0Z', '97-59-6 (racemic)', 'DTXCID0043', 'MLS000737882', '5377-33-3', 'Sd 101', 'Allantoin [USAN:USP:BAN:JAN]', 'EC 202-592-8', '5-25-15-00338 (Beilstein Handbook Reference)', 'DL-ALLANTOIN-5-13C; 1-15N', 'urea, N-(2,5-dioxo-4-imidazolidinyl)-', 'ALLANTOIN (II)', 'ALLANTOIN [II]', 'Herpecin L', 'ALLANTOIN (MART.)', 'ALLANTOIN [MART.]', 'D00121', 'ALLANTOIN (USP-RS)', 'ALLANTOIN [USP-RS]', 'ALLANTOIN (EP MONOGRAPH)', 'ALLANTOIN [EP MONOGRAPH]', 'ALLANTOIN (USP MONOGRAPH)', 'ALLANTOIN [USP MONOGRAPH]', 'Allantoin (USAN:USP:BAN:JAN)', 'C4H6N4O3', 'Allantoin [USAN:BAN]', 'SMR000528073', 'SR-01000766252', 'Alantoina', 'Scarderm', 'Teevodar', 'Purple', 'ScarEquate', 'Allantoin Cream', 'Mulberry Serum', 'Mulberry Toner', 'Chamois Glide', 'Scar Reducer', 'Sol Mouthwash', 'HealingCVS', 'Cool Melon', 'Equate Scar', 'Kenaf wet wipe', 'Polyactil N', 'Scar Cream', 'Scar Care', 'Anti Chafe Balm', 'Meijer Scar Gel', 'Mulberry Emulsion', 'Scar Gel', 'Bruise MD', 'Mederma for Kids', 'ScarCVS', 'Rite Aid Scar', 'Vitamin C Liquid', 'BL Vital Serum', 'AC Control Serum', 'BL Vital', 'BL Vital Essence', 'BL Vital Skin', 'CAS-97-59-6', 'Equate ScarTopical', 'Advanced Scar Gel', 'Bodyglide For Her', 'Prestwick_11', 'NCGC00016358-01', 'Allation,(S)', 'DCH Scar', 'Diabetic Wound Gel', 'QC Scar', 'Run Guard Original', 'U-max Multi BB', '5-ureido-Hydantoin', 'Allantoin (8CI)', 'Allantoin .4%', 'Burn-B Gone OTC', 'GMDANSU Skin', 'Run Guard Sensitive', 'Kenaf wet wipe kids', 'Allantoin 0.5%', 'Allantoin-0.5%', 'Advanced Derma Spray', 'ARC Skin Protectant', 'ATOBOS', 'HAHALADY', 'NAAMAN', 'Sarene Soothing Skin', 'Seaweed Aqua Massage', 'SEUK', 'Smart Brushing Tooth', 'The Prestige Essence', 'Ultra Soothing Toner', 'VASHTI', 'Healing Head to Toe', 'GMDANSU Eye Serum', 'Pelo Baum Brow Brow', 'Pelo Baum Lash Lash', 'Mederma Advanced Scar', 'Mandelic 2 Peel Gel', 'RAPHAGENPOWDE R', 'SOOSUL ESSENCE', 'ALRA THERAPY', 'ATOBOS WASH', 'MIRACLE GYN', 'Advanced Derma Therapy', 'Wound Gel Professional', 'FUCOIDAN ESSENCE', 'Lycoris rubus whitening', 'NoblRose Foam Cleanser', 'Version X Scalp Tonic', 'DOG MX BANDAGE', 'First honey Burn Salve', 'NEWSTEM Rx Intensive', 'Spectrum_001078', 'REVAGAIN Scalp Tonic', 'FUCOIDAN SKINCURE', 'ALLANTOIN [JAN]', 'ALLANTOIN [MI]', 'Jilgyungyi (6 Tablets)', 'PORE CARE Lotus Mask', 'Scar GelAdvanced Formula', 'ALLANTOIN [HSDB]', 'ALLANTOIN [INCI]', 'ALLANTOIN [USAN]', 'Bodyglide anti chafe balm', 'Prestwick0_000002', 'Prestwick1_000002', 'Prestwick2_000002', 'Prestwick3_000002', 'Spectrum2_000219', 'Spectrum3_000876', 'Spectrum4_000716', 'Spectrum5_001526', 'Target Advanced Scar Gel', 'ALLANTOIN [VANDF]', 'Nano Gold Bio Mask Pack', 'Baby Wipes with Allantoin', 'Drs. pharmacy Scar Cream', 'SBS 41 Medicated Cream', 'ECO FACE 9', 'Jilgyungyi (10 Tablets)', 'BLACK CAVIDIOL MASK', 'FUCOIDAN HAIR TONIC', 'Gene 16 Whitening Factor', 'REBORNCELL CLEANSING', 'bmse000437', 'OHL O2', 'Anti-Chafe StickPro Series', 'ALLANTOIN [WHO-DD]', 'Calm and Heal Melting Balm', 'Miracle GYN (2 Tablets)', 'Miracle GYN (4 Tablets)', 'SCHEMBL3208', 'Cetaphil Soothing Gel Cream', 'GMDANSU Herbal Mask Sheet', 'Pelo Baum Hair Revitalizing', 'Rite Aid Advanced Scar Gel', 'Sheffield Advanced Scar Gel', 'Walgreens Advanced Scar Gel', 'BIOWHITE BEAUTY SERUM', 'DR DEEP AQUA WRINKLE', 'OZ TREEHandMade by Dorothy', 'Secret Gyno (10 Tablets)', 'Shelo NABEL D B T Cream', 'Oprea1_621175', 'Tamnamo Vital Hair Treatment', 'BSPBio_000003', 'BSPBio_002551', 'KBioGR_001271', 'KBioSS_001558', 'Miracle GYN (10 Tablets)', 'Shelo NABEL Jabon Baba Car', 'SISEUNDEUSI BLESS BODY', 'VetraCare Pet Liquid Bandage', 'Dr. Dog Skin Care for Dogs', 'Luxury Cell Performance Serum', 'Luxury Cell Performance Toner', 'M-Rose Seaweed Essence Serum', 'M-Rose Seaweed Hydrogel Mask', 'MLS002473300', 'Shelo NABEL Baba de Caracol', 'Well and Good Liquid Bandage', 'Allantoin, analytical standard', 'DivK1c_000281', 'SPECTRUM1500801', 'CVS Health Advanced Scar Gel', 'Macoma Senior Premium Cleanser', 'Queen Perfume Hair Conditioner', 'SPBio_000237', 'SPBio_001924', 'Cellpium vampire cleansing mask', 'Dermaheal Ultimatum PTx Sports', 'Lycoris RUBUS Whitening Fluid', 'BPBio1_000005', 'CHEMBL593429', 'Diabetic Wound Gel Professional', 'Hasol Revitalizing Scalp Ampoule', 'Inflammation OTCRadiation Relief', 'Luxury Cell Performance Emulsion', 'SD 101 [WHO-DD]', '5-Ureidohydantoin;Glyoxyldiureide', 'ATOBOS BABY AQUA SOOTHING', 'HAIRJOY MSM SCALP ESSENCE', 'HMS500O03', 'KBio1_000281', 'KBio2_001558', 'KBio2_004126', 'KBio2_006694', 'KBio3_002051', 'REBORNCELL AQUA RICH SOFT', 'VET WORTHY LIQUID BANDAGE', 'Vital Fluid IV Nano Gold Serum', 'Allantoin, >=98.0% (N)', 'Parma Anus Skin Premium Cleanser', 'PLAGENTRA BABY BUBBLE WASH', 'Leaders Mediu Purifying Salt Pack', 'NINDS_000281', 'Urea,5-dioxo-4-imidazolidinyl)-', 'Dr Deep Brightening FacialEmulsion', 'HMS1568A05', 'HMS1921I10', 'HMS2092K16', 'HMS2095A05', 'HMS2268N08', 'HMS3712A05', 'HMS3885M08', 'LUMINANT UMBRELLA MASK PACK', 'Pharmakon1600-01500801', 'Fikia Marine Delight Soothing Mist', 'Shelo NABEL CACAO Skin Protectan', 'U-max Whitening Functional Essence', '3CE FIXER AND MASCARA BLACK', '3CE FIXER AND MASCARA BROWN', 'AMY13912', 'BCP31832', 'Blister Armour Anti-FrictionMission', 'component of Skin-balm (Salt/Mix)', 'HY-N0543', 'Lycoris rubus whitening moisturizing', 'M-Rose Seaweed Lifting Revitalizing', 'PHYTON THERAPY CLEANSING BAR', 'Ramosu The Witches Cream Pack Gold', 'Shelo NABEL Crema Baba de Caracol', '2,5-Imidazolidinedione, 4-ureido-', 'Cellapy MGF Hydro Gel Intense Mask', 'Tox21_110395', 'Tox21_202087', 'Tox21_302912', 'BBL027508', 'CCG-39781', 'IASOBETIC Allantoin Skin Protectant', 'NSC757792', 's3856', 'STL373778', 'BK Cell 2STEP AQUA TOKTOK MASK', 'REBORNCELL AQUA RICH PURE SKIN', 'AKOS000120642', 'AKOS016038547', 'Dr Young 2p Blemish Base SPF35 PA', 'Skin Barista Rice Bran Cleansing Foam', 'Tox21_110395_1', '1ST2594', 'By Pharmicell Lab The Prestige Essence', 'Cetaphil Baby Soothe and Protect Cream', 'CS-7741', 'DB11100', 'NSC-757792', 'SDCCGMLS-0066595.P001', 'IDI1_000281', 'USEPA/OPP Pesticide Code: 085701', 'Allantoin, p.a., 98.5-101.0%', 'IONTOPHORESISANTI AGING SOLUTION I', 'N-(2,5-Dioxo-4-imidazolidinyl)urea #', 'NCGC00094854-01', 'NCGC00094854-02', 'NCGC00094854-03', 'NCGC00094854-04', 'NCGC00094854-05', 'NCGC00094854-06', 'NCGC00094854-07', 'NCGC00094854-08', 'NCGC00256403-01', 'NCGC00259636-01', '(RS)-(2,5-dioxoimidazolidin-4-yl)urea', 'AC-11040', 'AS-13865', 'NCI60_041675', 'Scar ReducerIntensive Herbal and Nutrient', 'DGH Advanced Formula Scar Skin Protectant', 'N-(2,5-Dioxo-4(1h)-imidazolidinyl)urea', 'QYO QYO Tangerine Bright Moist Mask Pack', 'SBI-0051759.P002', 'Vital Fluid I Platinum Anti Wrinkle Serum', 'Leaders Mediu Pore Cleaning Carbonated Pack', 'NOBLESSE MANZ GROOMING SO CLEAN CARE', 'A0211', 'AB00052307', 'BIOXIDEA ELEMENT 48 NATURA GOLD MASK', 'HAIRFILL SCALP HAIR ESSENTIAL BOOSTER', 'LEADERS MEDIU CALMING PEPPERMINT PACK', 'NS00009152', 'Shelo NABEL Baba de Caracol Locion Corporal', 'Vital Fluid II EGF and FGF Whitening Serum', 'EN300-21043', 'SECRETIPSS SCALP HAIR ESSENTIAL BOOSTER', 'BIOXIDEA ELEMENT 48 NATURA DIAMOND MASK', 'C01551', 'D85069', 'HAIRFILL SCALP HAIR ESSENTIAL TONIC PLUS', 'Urea, (2,5-dioxo-4-imidazolidinyl)- (9CI)', 'AB00052307_11', 'BIOXIDEA MIRACLE 48 EXCELLENCE GOLD MASK', 'By Pharmicell Lab Luxury Cell Performance Serum', 'By Pharmicell Lab Luxury Cell Performance Toner', 'By Pharmicell Lab Moisturizing Face Toning Mist', 'Dr. Young 2P Pearl Brightening Balm SPF35 PA', 'Jabon Shelo Nabel Con Alantoina Baba de Caracol', 'By Pharmicell Lab Luxury Cell Performance Emulsion', 'Q409804', 'SECRETIPSS SCALP HAIR ESSENTIAL TONIC PLUS', 'BIOXIDEA MIRACLE 48 EXCELLENCE DIAMOND MASK', 'HYUNDAE MEDITECH BIO HAIR SOLU TION ERUA DO', 'J-522839', 'ORIGINAL POWER WHITENING AND LINELESS AMPOULE', 'SkinCeuticals Advanced Scar Control Skin Protectant', 'SR-01000766252-2', 'SR-01000766252-3', 'SR-01000766252-4', 'W-100104', 'Z104486690', 'Allantoin, European Pharmacopoeia (EP) Reference Standard', 'NANOMIX NANO CLEANSkin Protectant Antibacterial Function', 'A999F0D6-0285-41D9-A6BA-B705987B663C', 'Allantoin, United States Pharmacopeia (USP) Reference Standard', 'BOTANETH PRONOXIN HAIR REGAINER FS2 ACTIVATOR 2-A 2-B', 'Allantoin, Pharmaceutical Secondary Standard; Certified Reference Material', 'SECRETIPSS SCALP HAIR ESSENTIAL BOOSTERINTENSE CARE FOR DAMAGED SCALPS AND HAIRS', '5-Ureidohydantoin; Glyoxyldiureide; Glyoxylic diureide; Cordianine; Glyoxyldiureid; (2,5-Dioxo-4-imidazolidinyl)urea', 'Allantoin-[13C2,15N4]', '1-(2,5-Dioxoimidazolidin-4-yl);urea', 'Sodium Methanethiolate (~20% in Water)', 'FT-0604592', '3-Hydroxy-2-propyl-4-pentenoic Acid Ethyl Ester', 'allantoin', 'Allantoin', '97-59-6']	158.04399	-2.1798	negative	mcebio	pluskal_mce_1D2_O10_id
GJOCABIDMCKCEG-INIZCTEOSA-N	GJOCABIDMCKCEG	CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O	CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O	199850-67-4	"['199850-67-4', 'PD-166793', 'PD 166793', ""(S)-2-(4'-Bromo-[1,1'-biphenyl]-4-ylsulfonamido)-3-methylbutanoic acid"", 'U855L3SOXD', 'CHEMBL43152', ""(S)-2-(4'-bromobiphenyl-4-ylsulfonamido)-3-methylbutanoic acid"", 'PD-166793-0000', ""L-Valine, N-((4'-bromo(1,1'-biphenyl)-4-yl)sulfonyl)-"", ""((4'-bromo-[1,1'-biphenyl]-4-yl)sulfonyl)-L-valine"", ""L-Valine, N-[(4'-bromo[1,1'-biphenyl]-4-yl)sulfonyl]-"", ""(S)-2-(4'-Bromo-biphenyl-4-sulfonylamino)-3-methyl-butyric acid"", 'PD166793', 'UNII-U855L3SOXD', 'MMP-2/MMP-3 Inhibitor III, PD166793', 'SCHEMBL4433724', 'MMP-2/MMP-3 Inhibitor III', '(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid', 'BDBM12075', 'DTXSID80432421', 'GJOCABIDMCKCEG-INIZCTEOSA-N', 'HMS3413F07', 'HMS3677F07', ""(S)-2-(4'-bromobiphenyl-4-ylsulfonamido)-3-methyl butanoic acid"", 'ZHA85067', 'alpha-arylsulfonylamino carboxylate 2S', 'AKOS016004908', 'MS-27114', 'HY-107428', 'CS-0028458', 'E98781', ""N-(4'-Bromo[1,1'-biphenyl]-4-sulfonyl)-L-valine"", 'Q27290823', ""(S)-2-(4'-Bromo-biphenyl-4-sulfonylamino-3-methylbutyric acid)"", 'MMP-2/MMP-3 Inhibitor III, PD166793 - CAS 199850-67-4', '(2S)-2-{[4-(4-bromophenyl)benzene]sulfonamido}-3-methylbutanoic acid', ""(S)-2-(4'-Bromo-[1,1'-biphenyl]-4-ylsulfonamido)-3-methylbutanoicacid"", ""(2S)-2-{4'-BROMO-[1,1'-BIPHENYL]-4-SULFONAMIDO}-3-METHYLBUTANOIC ACID"", ""N-[(4'-Bromo[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine"", '(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methyl-butanoic acid', '199850-67-4', 'PD-166793', '199850-67-4']"	411.013991	3.015570000000001	negative	mcebio	pluskal_mce_1D2_O10_id
FOHHNHSLJDZUGQ-UHFFFAOYSA-N	FOHHNHSLJDZUGQ	CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1	CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1	Halofantrine	['Halofantrine', '69756-53-2', 'Halofantrine, (-)-', '3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol', 'Halofantrinum [INN-Latin]', 'Halofantrina [INN-Spanish]', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol', 'dl-WR 171669', 'Halofantrinum', 'Q2OS4303HZ', '66051-76-1', '(+)-Halofantrine', 'DL-WR-171669', 'Halofantrine (INN)', 'Halofantrine [USAN]', 'HALOFANTRINE [INN]', '66051-74-9', '(-)-Halofantrine', 'EINECS 274-104-1', 'MLS002154111', 'Halofantrine, (R)-', 'Halofantrine, (+)-', '(1)-Halofantrine', 'R7ADS21FSN', 'SMR001233418', 'UNII-Q2OS4303HZ', 'Halofantrine [USAN:INN:BAN]', '9-Phenanthrenemethanol, 1,3-dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-', 'D-WR-171669', 'L-WR-171669', '9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-', '4646B297U7', 'Prestwick0_001031', 'Prestwick1_001031', 'Prestwick2_001031', 'Prestwick3_001031', 'UNII-R7ADS21FSN', 'HALOFANTRINE [MI]', '3-(Dibutylamino)-1-(1,3-dichlor-6-(trifluormethyl)-9-phenanthryl)propanol', 'CHEMBL1107', 'HALOFANTRINE [VANDF]', 'SCHEMBL43795', 'BSPBio_001241', 'cid_37392', 'MLS006010152', '(+/-)-HALOFANTRINE', 'HALOFANTRINE [WHO-DD]', 'SPBio_003092', 'BPBio1_001366', 'DTXSID0023119', 'BDBM79214', 'CHEBI:94392', 'GTPL10019', 'UNII-4646B297U7', 'BCP13777', 'HY-A0148', 'AC-481', 'AKOS015907678', 'DB01218', '1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrene-methanol', '1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemetnaol', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol', '9-Phenanthrenemethanol, 1,3-dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-(1)', 'NCGC00179250-01', 'NCGC00179250-04', 'AS-14162', 'NCI60_002593', 'SMR004701269', 'AB00514703', 'CS-0017473', 'FT-0601579', 'NS00003472', 'C07634', 'D08033', 'EN300-226522', 'Q947595', '1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6- (trifluoromethyl)-9-phenathrenemethanol', '1-[-1,3-dichloro-6-trifluoromethyl-9-phenanthryl]-3-di(n-butyl)aminopropanol', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol', '3-(Dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]-1-propanol #', '9-Phenanthrenemethanol, 1,3-dihydro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-', '1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-9-PHENANTHRENEMETHANOL', '1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol;hydrochloride', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol;hydrochloride', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol;hydrochloride', '9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, (+)-', '9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, (-)-', 'Halfan', '36167-63-2', 'Halofantrine hydrochloride', 'Halofantrine HCl', 'Halofantrine Hydrochloride [USAN]', 'WR-171669', 'Halofantrine (hydrochloride)', '106927-11-1', 'SKF-102886', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;hydrochloride', '(-)-Halofantrine hydrochloride', '2B7ENL644K', 'DTXSID0045464', 'Halofantrine hydrochloride, (-)-', 'H77DL0Y630', '3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol hydrochloride', '9-(3-(dibutylamino)-1-hydroxypropyl)-1,3-dichloro-6-(trifluoromethyl)phenanthrene hydrochloride', 'NCGC00016833-01', 'SKF-102886;WR-171669', '1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemethanol hydrochloride', 'DTXCID8025464', 'Halofantrine hydrochloride (USAN)', 'Halofantrino', 'Halofantrino [Spanish]', '1,3-DICHLORO-ALPHA-[2-(DIBUTYLAMINO)ETHYL]-6-(TRIFLUOROMETHYL)-9-PHENANTHRENEMETHANOL HYDROCHLORIDE', '66051-64-7', 'CAS-36167-63-2', '(+-)-Halofantrine hydrochloride', 'WR 171669', 'WR-171,669', 'EINECS 252-895-4', 'UNII-H77DL0Y630', 'Halfan (TN)', 'MFCD00879136', 'SKF 102886', 'Halofantrine hydrochlorid', '1,3-Dichloro-6-trifluoromethyl-9-(3-(dibutylamino)-1-hydroxypropyl)phenanthrene HCl', '1-(1,3-Dichloro-6-trifluoromethyl-9-phenanthryl)-3-(di-n-butylamino)propanol hydrochloride', 'UNII-2B7ENL644K', 'SCHEMBL466895', 'CHEMBL1200901', 'HY-A0148A', 'HMS1571O03', 'Tox21_110637', 'AKOS030254762', 'Tox21_110637_1', 'CCG-221031', 'HALOFANTRINE HYDROCHLORIDE [MI]', 'SK&F-102866', 'NCGC00179250-03', '(+/-)-HALOFANTRINE HYDROCHLORIDE', '1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)phenanthren-1-methanol hydrochloride', '9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, hydrochloride', 'HALOFANTRINE HYDROCHLORIDE [MART.]', 'HALOFANTRINE HYDROCHLORIDE [VANDF]', 'MS-29916', 'HALOFANTRINE HYDROCHLORIDE [WHO-DD]', 'CS-0031225', 'FT-0600399', 'D02485', 'HALOFANTRINE HYDROCHLORIDE [EP IMPURITY]', 'HALOFANTRINE HYDROCHLORIDE [ORANGE BOOK]', 'HALOFANTRINE HYDROCHLORIDE [EP MONOGRAPH]', 'Halofantrine hydrochloride, >=98% (HPLC), solid', 'SR-01000841216', 'SR-01000841216-2', 'W-106636', 'Halofantrine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-[1,3-dichloro-6-trifluoromethyl-9-phenanthryl]-3-di(n-butyl)aminopropanol hydrochloride', '1,3-Dichloro-alpha-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrenemethanol;(+/-)-Halofantrine Hydrochloride', '9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-, HYDROCHLORIDE', '9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-, HYDROCHLORIDE (1:1)', '9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-, HYDROCHLORIDE, (-)-', '9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, hydrochloride, (-)-', 'SKF-102886; WR-171669', 'Halofantrine', 'Halofantrine hydrochloride', '36167-63-2']	499.165655	7.678040000000007	positive	mcebio	pluskal_mce_1D2_O10_id
RTZKSTLPRTWFEV-OLZOCXBDSA-N	RTZKSTLPRTWFEV	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)Cc1cc3c(OCO3)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)C[C@@H](C)[C@@H](C)Cc1cc3c(OCO3)c(OC)c1-2	gomisin N	"['gomisin N', 'Isokadsuranin', 'Schizandrin B', '69176-52-9', 'Wuweizisu B', '(+)-Schisandrin B', '82467-52-5', '(-)-Gomisin N', 'Deoxygomisin A', 'Gamma-schizandrin', '( )-Schisandrin B', '(+)-gamma-Schizandrin', 'gamma-Schisandrin', 'UNII-DKO6O75Z5V', 'DKO6O75Z5V', 'CHEBI:4410', '02XA4X3KZW', 'Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6R,7S,13aS)-', '(9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene', 'Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer', 'AC1L4JAK', 'Gomisin-N', '(+)-schizandrin B', 'UNII-02XA4X3KZW', '.GAMMA.-SCHISANDRIN', '.GAMMA.-SCHIZANDRIN', 'Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6R,7S,13aR)-', 'SCHEMBL713266', 'CHEMBL402435', 'DTXSID10231747', 'CHEBI:132471', 'SCHISANDRIN B, (+/-)-', 'HY-N2267', 'HY-N6866', 'BDBM50595039', '(+/-)-.GAMMA.-SCHISANDRIN', '(+/-)-.GAMMA.-SCHIZANDRIN', 'AKOS015965220', 'AC-20310', 'AC-34238', 'AC-34828', 'MS-26802', 'CS-0019596', 'CS-0027857', 'E80780', 'E87117', 'SCHISANDRIN B (.GAMMA.-SCHISANDRIN) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC]', ""(6R,7S)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole"", '(6R,7S,13AS)-5,6,7,8-TETRAHYDRO-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO(3,4)CYCLOOCTA(1,2-F)(1,3)BENZODIOXOLE', ""(6R,7S13aR)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydro-11H-benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole"", '1,2,3,12-tetramethoxy-6,7-dimethyl- 10,11-methylenedioxy-5,6,7,8-tetrahydrodibenzo[a,c]cyclooctene', 'BENZO(3,4)CYCLOOCTA(1,2-F)(1,3)BENZODIOXOLE, 5,6,7,8-TETRAHYDRO-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYL-, (6R,7S,13AR)-REL-', 'FT-0650806', 'gomisin N', 'Gomisin N', '69176-52-9']"	400.188589	1.2236000000000005	positive	mcebio	pluskal_mce_1D2_O10_id
TWBYWOBDOCUKOW-UHFFFAOYSA-N	TWBYWOBDOCUKOW	O=C(O)c1ccncc1	O=C(O)c1ccncc1	ISONICOTINIC ACID	['ISONICOTINIC ACID', '55-22-1', '4-Pyridinecarboxylic acid', 'Pyridine-4-carboxylic acid', '4-Picolinic acid', '4-Carboxypyridine', 'p-Pyridinecarboxylic acid', 'gamma-Picolinic acid', 'gamma-Pyridinecarboxylic acid', '.gamma.-Picolinic acid', 'Acide iso-nicotinique', '1,4-Dihydroisonicotinic acid', 'Acide iso-nicotinique [French]', 'MFCD00006429', 'AI3-19239', 'isonicotinic-d4 acid', 'NSC-1483', 'Y8SYN761TQ', '.gamma.-pyridinecarboxylic acid', 'CHEBI:6032', 'NSC 1483', 'DTXSID8020757', 'Pyridine-4-carboxylic Acid (Isonicotinic Acid)', '163751-04-0', 'isonicotinicacid', 'EINECS 200-228-2', 'UNII-Y8SYN761TQ', 'isonicotonic acid', 'MN1', 'Pyridine-4-carboxylic Acid; Nicotinic Acid Imp. E (EP); Isonicotinic Acid; Isoniazid Impurity A; Nicotinic Acid Impurity E', 'S3V', '.alpha.-Picolinic acid', 'Isonicotinic acid, 99%', '4-pyridine-carboxylic acid', 'Biomol-NT_000289', 'bmse000133', 'SCHEMBL1108', 'CHEMBL1203', 'Pyridinecarboxylic acid-(4)', 'Oprea1_749724', 'DTXCID80757', 'ISONICOTINIC ACID [MI]', '4-Pyridinecarboxylic acid; Pyridine-4-carboxylic acid', 'BPBio1_001365', 'NSC1483', 'ISONICOTINIC ACID [WHO-DD]', 'HY-I0736', 'STR00113', 'Tox21_200502', 'AC8088', 's6014', 'STL168892', 'AKOS000118918', 'AB00757', 'AM81318', 'BS-3754', 'CS-W020040', 'CAS-55-22-1', 'NCGC00163295-01', 'NCGC00163295-02', 'NCGC00258056-01', 'SY002246', 'ISONIAZID IMPURITY A [EP IMPURITY]', 'DB-013378', 'Isonicotinic acid, purum, >=99.0% (T)', 'I0207', 'NS00022363', 'EN300-19169', 'C07446', 'Isonicotinic acid, SAJ special grade, >=99.0%', 'A830537', 'AC-907/25014347', 'Q410465', 'W-105578', 'F2191-0075', 'InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9', 'Isonicotinic acid; Isoniazid, 4-pyridinecarboxylic acid, p-pyridinecarboxylic acid, 4-Picolinic acid', 'pyridine-gamma-carboxylic acid', 'FT-0627426', 'FT-0627428', 'FT-0627430', 'ISONICOTINIC ACID', 'Isonicotinic acid', '55-22-1']	123.032028	0.7250899999999999	both	mcebio	pluskal_mce_1D2_O10_id
UJTDYOXTXGBHEG-UHFFFAOYSA-N	UJTDYOXTXGBHEG	O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1	O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1	Ceapin-A7	['Ceapin-A7', '2323027-38-7', 'N-(1-(2,4-Bis(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-5-(furan-2-yl)isoxazole-3-carboxamide', 'EX-A4407', 'N-(1-{[2,4-bis(trifluoromethyl)phenyl]methyl}pyrazol-4-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide', 'Ceapin-A7?', 'CHEMBL5073329', 'SCHEMBL24784133', 'AKOS040759672', 'BS-46571', 'HY-108434', 'CS-0028644', 'E75516', '3-isoxazolecarboxamide,n-(1-((2,4-bis(trifluoromethyl)phenyl)methyl)-1h-pyrazol-4-yl)-5-(2-furanyl)-', 'Ceapin-A7', 'Ceapin-A7', '2323027-38-7']	470.08136	4.489830000000003	both	mcebio	pluskal_mce_1D2_O11_id
OXGUCUVFOIWWQJ-HQBVPOQASA-N	OXGUCUVFOIWWQJ	CC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	quercitrin	"['quercitrin', '522-12-3', 'Quercetin 3-rhamnoside', 'Quercitroside', 'Quercetrin', 'Quercimelin', 'Thujin', 'Quercetin 3-L-rhamnoside', 'Quercetin-3-L-rhamnoside', 'Quercitronic acid', 'Quercetin 3-O-rhamnoside', 'Quercetin-3-rhamnoside', 'Quercetin 3-O-alpha-L-rhamnoside', 'Usaf cf-2', 'Quercetin 3-O-L-rhamnoside', 'Quercetrin-3-O-rham', 'Rhamnosyl-3-quercitin', 'Quercitin-3-rhamnoside', 'Quercetin 3-O-rhamnopyranoside', 'Rhamnoside, quercetin-3', 'CHEBI:17558', 'C.I. 75720', 'Quercetin 3-O-alpha-rhamnopyranoside', 'UNII-2Y8906LC5P', 'Quercetin 3-O-alpha-L-rhamnopyranoside', ""3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside"", 'HSDB 4339', '2Y8906LC5P', 'NCI-C60102', 'QUERCETIN 3-RHAMNOPYRANOSIDE', 'EINECS 208-322-5', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Quercetin, 3-(6-deoxy-alpha-L-mannopyranoside)', 'Mannopyranoside, quercetin-3 6-deoxy-, alpha-L-', 'BRN 0068135', 'luteolin 6-deoxy-alpha-L-mannopyranoside', 'CI 75720', '3-O-RHAMNOSYLQUERCETIN', 'AI3-36095', 'Quercetin-3-O-rhamnoside', 'DTXSID50200230', 'NSC9221', '5-18-05-00514 (Beilstein Handbook Reference)', 'NSC-9221', ""Flavone, 3,3',4',5,7-pentahydroxy-, 3-rhamnoside"", 'MFCD00016932', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside', 'WA 17779', ""Flavone, 3,3',4',5,7-pentahydroxy-, 3-(6-deoxy-alpha-L-mannopyranoside)"", '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one', '3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydr oxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', ""5,7,3',4'-TETRAHYDROXYFLAVONOL 3-O-RHAMNOSIDE"", ""3,3',4',5,7-PENTAHYDROXYFLAVONE 3-L-RHAMNOSIDE"", '3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', '3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-benzopyran-4-one', '4H-1-Benzopyran-4-one, 3-((6-deoxy-.alpha.-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'CHEMBL82242', 'quercetin-3-O-alpha-rhamnoside', 'Quercetin 3-O-.alpha.-L-rhamnoside', '4gue', 'Quercitroside,(S)', '4H-1-Benzopyran-4-one, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'QCT', '5,7-dihydroxy-3-', 'QUERCITRIN [MI]', 'QUERCITRIN [HSDB]', 'BIDD:PXR0076', '2-(3,4-dihydroxyphenyl)-', 'MLS002472998', 'SCHEMBL147092', 'MEGxp0_000185', 'ACon1_000189', 'BDBM84978', 'cid_5280459', '5-trihydroxy-6-methyltetrahydro-', 'DTXCID50122721', 'OXGUCUVFOIWWQJ-HQBVPOQASA-N', 'HMS2219D24', 'QUERCETIN 3-A-L-RHAMNOSIDE', 'HY-N0418', 'BDBM50056315', 's3824', 'AKOS000278033', 'CCG-269215', 'CS-5408', 'SMP1_000253', '1ST40260', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one', 'AC-20295', 'AC-34266', 'BS-16996', 'QUERCETIN-3-O-.ALPHA.-RHAMNOSIDE', 'SMR001397103', '3-O-alpha-L-RHAMNOPYRANOSYLQUERCETIN', 'NS00006156', '3-O-.ALPHA.-L-RHAMNOPYRANOSYLQUERCETIN', 'C01750', 'QUERCETIN 3-O-.ALPHA.-RHAMNOPYRANOSIDE', 'QUERCETIN 3-O-.ALPHA.-L-RHAMNOPYRANOSIDE', '((2S,3R,4R,5R,6S)-3,4,', 'Q-100588', 'Q-100945', 'Q1649777', 'Quercitrin, primary pharmaceutical reference standard', 'BRD-K98601533-001-01-7', ""Flavone, 3,3',4',5, 7-pentahydroxy-, 3-rhamnoside"", ""3-O-a-L-Rhamnopyranosyloxy-3',4',5,7-tetrahydroxyflavone"", 'QUERCITRIN (QUERCETIN-3-O-RHAMNOSIDE) (CONSTITUENT OF GINKGO)', 'QUERCITRIN (QUERCETIN-3-O- RHAMNOSIDE) (CONSTITUENT OF GINKGO) [DSC]', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-.alpha.-L-mannopyranoside', '3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE', '3-((6-DEOXY-alpha-L-MANNOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE', '3-rhamnosyl quercetin', '3-[(6-deoxy-a-l-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-benzopyran-4-one', 'quercitrin', 'Quercitrin', '522-12-3']"	448.100561	-1.7319000000000009	both	mcebio	pluskal_mce_1D2_O11_id
ZZUZYEMRHCMVTB-UHFFFAOYSA-N	ZZUZYEMRHCMVTB	NS(=O)(=O)C#Cc1ccccc1	NS(=O)(=O)C#Cc1ccccc1	64984-31-2	['64984-31-2', 'Pifithrin-mu', '2-Phenylethynesulfonamide', '2-phenylacetylenesulfonamide', 'Pifithrin-|I', 'Phenylethynsulfonic Acid Amide', 'phenylethynesulfonamide', 'Pifithrin-micro', '2-phenylethyne-1-sulfonamide', 'NSC303580', 'NSC 303580', 'Pifithrin-u', 'PFT|I', 'MFCD00181531', 'PFTmu;2-Phenylethynesulfonamide', 'PFTmu', 'Pifithrin- mu', 'Pifithrin->m', 'Pifithrin-_', 'Pifithrin-.mu.', 'Cambridge id 5147472', 'Oprea1_468179', 'Oprea1_544600', 'PFT;2-Phenylethynesulfonamide', 'SCHEMBL1230083', 'CHEMBL1241268', 'CHEBI:93704', 'DTXSID40316450', 'NSC 303580;PFT|I', 'HMS1579M04', 'HMS3263J21', 'HMS3269J15', 'HMS3413N19', 'HMS3651B14', 'HMS3677N19', 'BCP06510', 'CCG-2233', 'EX-A1232', 'Tox21_501170', 'HB3025', 's2930', 'AKOS001417066', 'LP01170', 'NSC-303580', 'SDCCGSBI-0633799.P001', 'Pifithrin-mu - CAS 64984-31-2', 'Pifithrin-mu, >=97% (HPLC), solid', 'NCGC00162358-01', 'NCGC00162358-02', 'NCGC00162358-03', 'NCGC00162358-05', 'NCGC00162358-13', 'NCGC00261855-01', 'AC-36838', 'AS-60233', 'HY-10940', 'CS-0002901', 'P2048', 'SW148473-2', 'EN300-27810', 'A867775', 'BRD-K96799727-001-01-7', 'BRD-K96799727-001-03-3', 'Q27165400', 'Z56915355', 'pifithrin mu', 'Ethynesulfonamide, 2-phenyl-', 'ALBB-014188', 'FT-0673769', 'Pifithrin-μ', 'PFTμ; 2-Phenylethynesulfonamide', '64984-31-2', 'Pifithrin-μ', '64984-31-2']	181.019749	0.2293900000000002	missing	mcebio	pluskal_mce_1D2_O11_id
HAWPXGHAZFHHAD-UHFFFAOYSA-N	HAWPXGHAZFHHAD	CN(CCCl)CCCl	CN(CCCl)CCCl	mechlorethamine	"['mechlorethamine', 'Chlormethine', 'Nitrogen mustard', 'Chlorethazine', 'Mustine', 'Mustargen', '51-75-2', 'Cloramin', 'Mecloretamina', '2-Chloro-N-(2-chloroethyl)-N-methylethanamine', 'Bis(2-chloroethyl)methylamine', 'Caryolysine', 'Embichin', 'Mechloroethamine', 'Dichlor amine', ""2,2'-Dichloro-N-methyldiethylamine"", 'Methylbis(2-chloroethyl)amine', 'N-Methyl-bis(2-chloroethyl)amine', 'Bis(beta-chloroethyl)methylamine', 'Methylbis(beta-chloroethyl)amine', 'N-Methyl-lost', 'N-Methyl-bis(beta-chloroethyl)amine', 'Nitrogranulogen', 'Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-', 'Di(2-chloroethyl)methylamine', 'Methyldi(2-chloroethyl)amine', ""beta,beta'-Dichlorodiethyl-N-methylamine"", 'N,N-Bis(2-chloroethyl)methylamine', 'N,N-Di(chloroethyl)methylamine', 'HN-2', 'Nitrogen mustard (HN-2)', ""2,2'-Dichlorodiethyl-methylamine"", 'NSC 762', 'N-Methyl-bis-chloraethylamin', ""N-Methyl-2,2'-dichlorodiethylamine"", 'ENT-25294', 'TL 146', 'HN2', 'N-Lost', ""Diethylamine, 2,2'-dichloro-N-methyl-"", 'Carolysine', 'Mebichloramine', 'Embechine', 'T-1024', 'Valchlor', 'Chlormethine (INN)', 'CHEBI:28925', 'Nitrogen mustard (hn 2)', 'NSC-757087', '50D9XSG0VR', 'N-methylbis(2-chloroethyl)amine', 'Antimit', 'bis(2-chloroethyl)(methyl)amine', 'N-Methyl lost', 'NSC-128663', 'Clormetina', 'Mustine note', 'Stickstofflost (ebewe)', "".Beta.,.beta.'-Dichlorodiethyl-N-methylamine"", 'CHLORMETHINE [INN]', 'Mecloretamina [Italian]', 'AB00052033_05', 'N-Methyl-lost [German]', 'Clormetina [INN-Spanish]', 'Chlormethinum [INN-Latin]', 'Chloramine (the nitrogen mustard)', 'Chlormethine [INN:BAN]', 'CCRIS 447', 'N-Methyl-bis-chloraethylamin [German]', 'HSDB 5083', 'EINECS 200-120-5', 'Nitol (*Hydrochloride*)', 'T 1024', 'UNII-50D9XSG0VR', 'Mitoxine (*Hydrochloride*)', 'BRN 0605323', 'N-METHYL-DI(2-CHLORO)-ETHYLAMINE', 'Ledaga', 'SR-05000001664', 'Stickstofflost (*Hydrochloride*)', 'Eraso (Salt/Mix)', 'Nitol (Salt/Mix)', 'Hn2 (amine)', 'N,N-Bis(2-chloroethyl)-N-methylamine', 'Embichin (Salt/Mix)', 'Dichloren (Salt/Mix)', 'Chlormethinehydrochloride', 'Spectrum_000889', 'Caryolysin (Salt/Mix)', 'Caryolysine (Salt/Mix)', 'Spectrum2_000448', 'Spectrum3_000484', 'Spectrum4_000924', 'Spectrum5_001702', 'bis(chloroethyl)methylamine', 'CHEMBL427', 'Epitope ID:116224', 'cid_4033', 'SCHEMBL3861', '2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine', 'MECHLORETHAMINE [MI]', 'Bis(b-chloroethyl)methylamine', 'BSPBio_001947', 'KBioGR_001448', 'KBioSS_001369', 'CHLORMETHINE [WHO-DD]', 'DivK1c_000759', 'MECHLORETHAMINE [HSDB]', 'SPECTRUM1500375', 'SPBio_000496', 'MECHLORETHAMINE [VANDF]', 'Methyl-bis(2-chloroethyl)amine', 'GTPL7218', 'NITROGEN MUSTARD [IARC]', 'DTXSID2020975', 'HMS502F21', 'KBio1_000759', 'KBio2_001369', 'KBio2_003937', 'KBio2_006505', 'KBio3_001447', 'N-methyldi-(2-chloroethyl)amine', 'bis(2-chloro-ethyl)-methyl-amine', 'bis-(2-chloro-ethyl)-methylamine', 'NINDS_000759', 'BDBM200297', 'Bis(.beta.-chloroethyl)methylamine', 'HMS1920J15', 'HMS2091B04', 'Methylbis(.beta.-chloroethyl)amine', 'Pharmakon1600-01500375', 'bis-(2-chloro-ethyl)-methyl-amine', 'CCG-39885', 'NSC757087', 'AKOS006229862', 'N-Methyl-bis(.beta.-chloroethyl)amine', 'DB00888', 'IDI1_000759', 'NCGC00091835-02', 'NCGC00091835-03', 'NCGC00091835-04', 'NCGC00091835-05', 'NCGC00091835-06', 'NCGC00091835-07', 'NCGC00091835-08', 'NCGC00091835-09', 'N,N-Bis(2-chloroethyl)-N-methylamine #', 'NCI60_041682', 'SBI-0051432.P003', 'A8064', 'NS00009012', 'C07115', 'D07671', 'AB00052033-04', 'METHYL-.BETA.,.BETA.-DICHLORODIETHYLAMINE', 'Q418011', '1, 5-Dichloro-3-methyl-3-azapentane hydrochloride', 'SR-05000001664-1', 'BRD-K12829205-001-03-0', 'STL484282', '55-86-7', 'Chlormethine (hydrochloride)', 'Mechlorethamine hydrochloride', 'Chlormethine hydrochloride', 'Mechlorethamine HCl', '2-CHLORO-N-(2-CHLOROETHYL)-N-METHYLETHANAMINE HYDROCHLORIDE', 'Chlorethamine', 'Nitrogen mustard hydrochloride', 'HN2 hydrochloride', 'Chlormethinum', 'Stickstofflost', 'Chloramin', 'Mustine hydrochloride', 'Bis(2-chloroethyl)methylamine hydrochloride', 'Azotoyperite', 'Dichloren', 'Embikhine', 'Mitoxine', 'Dimitan', 'Erasol', 'Nitol', 'Dema', 'Nitol takeda', 'Erasol-Ido', 'ChlorMethine HCl', 'Mustin hydrochloride', 'Nitrogranulogen hydrochloride', 'N-Mustard', 'Mechlorethamine chloridrate', 'N-Methylbis(2-chloroethyl)amine hydrochloride', 'Stickstofflost-ebewe', ""2,2'-Dichloro-N-methyldiethylamine hydrochloride"", 'Dichloromethyldiethylamine hydrochloride', '1,5-Dichloro-3-methyl-3-azapentane hydrochloride', 'Di(2-chloroethyl)methylamine hydrochloride', 'Methyldi(2-chloroethyl)amine hydrochloride', 'NCI-C56382', 'MBA hydrochloride', 'Methylbis(2-chloroethyl)amine hydrochloride', 'Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-, hydrochloride', 'SK 101', ""N-Methyl-2,2'-dichlorodiethylamine hydrochloride"", 'NSC-762', 'Methyldi(beta-chloroethyl)amine hydrochloride', 'N-Methyl-di-2-chloroethylamine hydrochloride', 'Methyl-bis(beta-chloroethyl)amine hydrochloride', 'N-Methyl-bis-beta-chlorethylamine hydrochloride', 'C 6866', 'N,N-Bis(2-chloroethyl)methylamine hydrochloride', 'Nitrogen mustard (HN-2), hydrochloride', 'L0MR697HHI', ""beta,beta'-Dichlorodiethyl-N-methylamine hydrochloride"", 'NSC762', '2-Chloro-N-(2-chloroethyl)-N-methylethanamine hydrochlroide', 'DTXSID8025757', 'CHEBI:55368', 'N,N-Bis(2-chloraethyl)methylamin-hydrochlorid', 'Bis(2-chloroethyl)-N-methylamine hydrochloride', 'Mechlorethamine hydrochloride [USP]', 'NCGC00091835-01', '2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride', 'Embiquine', 'Zagreb', 'Pliva', '1329812-14-7', 'bis-(2-chloroethyl)methylamine hydrochloride', 'Bis(2-chloroethyl)methylamine-d4Hydrochloride', 'Kloramin (VAN)', 'DTXCID205757', 'N-Mustard [German]', 'Mechlorethamine hydrochloride (USP)', 'CAS-55-86-7', 'CCRIS 448', 'Dichloren hydrochloride', 'HSDB 7176', 'EINECS 200-246-0', 'UNII-L0MR697HHI', 'AI3-16195', 'Mustine hydrochlor', ""Nitol 'takeda'"", 'Mustargen (TN)', 'Prestwick_37', 'Valchlor (TN)', 'Erasol hydrochloride', 'MFCD00012517', 'Nitrogen mustard HCl', 'Embichin hydrochloride', 'Chloramin hydrochloride', 'Mustargen hydrochloride', 'N,N-Bis(2-chloraethyl)methylamin-hydrochlorid [German]', 'Caryolysine hydrochloride', 'NSC-762 hydrochloride', 'Chlormethini hydrochloridum', 'Chloromethine hydrochloride', 'Mechorethamine hydrochloride', 'C5H12Cl3N', 'SCHEMBL3855', 'MLS003899210', ""Diethylamine, 2,2'-dichloro-N-methyl, hydrochloride"", 'CHEMBL1201001', 'WLN: G2N1&2G &GH', 'Mechlorethamine hydrochloride, 98%', 'HY-B1253', 'Tox21_111170', 'Tox21_200638', 's4252', 'AKOS015915356', 'Tox21_111170_1', 'CCG-264667', 'CS-5080', 'bis(2-chloroethyl)methylammonium chloride', 'NCGC00091835-10', 'NCGC00258192-01', 'BP-20221', 'CHLORMETHINE HYDROCHLORIDE [MART.]', 'MECHLORETHAMINE HYDROCHLORIDE [MI]', 'SMR000059226', 'CHLORMETHINE HYDROCHLORIDE [WHO-DD]', 'CHLORMETHINE HYDROCHLORIDE [WHO-IP]', 'DB-007290', 'MECHLORETHAMINE HYDROCHLORIDE [HSDB]', 'bis(2-chloroethyl)-methylamine hydrochloride', 'bis(2-chloroethyl)methyl amine hydrochloride', 'MECHLORETHAMINE HYDROCHLORIDE [VANDF]', 'N,N-bis(chloroethyl)methylamine hydrochloride', 'SW220100-1', 'bis (2-chloroethyl)-methylamine hydrochloride', 'bis (2-chloroethyl)methyl amine hydrochloride', 'bis-(2-chloroethyl)-methylamine hydrochloride', 'MECHLORETHAMINE HYDROCHLORIDE [USP-RS]', 'n-methylbis (2-chloroethyl)amine hydrochloride', 'bis-(2-chloroethyl)-methyl-amine hydrochloride', 'D04872', 'F11444', 'Methyldi(.beta.-chloroethyl)amine hydrochloride', 'N-methyl-bis-(2-chloroethyl)amine hydrochloride', 'N-methylbis(2-chloroethyl)-amine hydrochloride', ""2,2'-Dichloro-N-methyldiethylamino hydrochloride"", 'Bis(2-chloroethyl)methylamine-[d4] Hydrochloride', 'bis-(2-Chloro-ethyl)-methyl-amine hydrochloride', ""Diethylamine,2'-dichloro-N-methyl, hydrochloride"", 'Methylbis(.beta.-chloroethyl)amine hydrochloride', 'CHLORMETHINI HYDROCHLORIDUM [WHO-IP LATIN]', ""Diethylamine,2'-dichloro-N-methyl-, hydrochloride"", 'MECHLORETHAMINE HYDROCHLORIDE [ORANGE BOOK]', 'Methyl bis(.beta.-chloroethyl)amine, hydrochloride', 'N-Methylbis(.beta.-chlorethyl)amine hydrochloride', '1,5-Dichloro-3-methyl-3-azapentane, hydrochloride', 'MECHLORETHAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'N,N-bis(2-chloroethyl)-N-methylamine hydrochloride', 'W-105542', 'Q27124263', "".beta.,.beta.'-Dichlorodiethyl-N-methylamine hydrochloride"", '2-chloro-N-(chloroethyl)-N-methylethanamine hydrochloride', '2-chloro-N-(2 -chloroethyl)-N-methylethanamine hydrochloride', '2-chloro-N-(2-chloroethyl) -N-methylethanamine hydrochloride', '2-Chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride (1:1)', 'mechlorethamine', 'Chlormethine (hydrochloride)', '55-86-7']"	155.026855	1.3958	missing	mcebio	pluskal_mce_1D2_O11_id
JGPJQFOROWSRRS-UHFFFAOYSA-N	JGPJQFOROWSRRS	Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(CCC(=O)N4CCOCC4)c3)-n12	Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(CCC(=O)N4CCOCC4)c3)-n12	Apafant	['Apafant', '105219-56-5', 'WEB-2086', 'Web 2086', 'WEB2086', 'WEB 2086BS', 'WEB 2086 BS', 'CHEMBL280164', 'J613NI05SV', '4-(3-(4-(o-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)-s-triazolo(4,3-a)(1,4)diazepin-2-yl)propionyl)morpholine', 'DTXSID5048974', 'WEB-2086-BS', '3-(4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl)-1-morpholinopropan-1-one', 'NCGC00092377-02', 'NCGC00092377-03', 'Apafanto', 'Apafantum', 'Apafant [USAN:INN]', 'Apafantum [INN-Latin]', 'Apafanto [INN-Spanish]', 'DTXCID5028900', '[3H]apafant', '1-Propanone, 3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-;1-Propanone, 3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-', 'Apafant [INN]', 'CAS-105219-56-5', 'DE-081', 'BRN 4302553', 'UNII-J613NI05SV', '3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one', '[3H]WEB 2086', '3-(4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-2-yl)-1-(4-morpholinyl)-1-propanone', 'APAFANT [USAN]', 'APAFANT [JAN]', 'APAFANT [MI]', 'APAFANT [MART.]', 'Apafant (JAN/USAN/INN)', 'Oprea1_587188', 'SCHEMBL94167', 'GTPL1859', 'GTPL1860', 'CHEBI:92490', 'HMS3268N16', 'HMS3413G14', 'HMS3677G14', 'Tox21_113429', 'Tox21_113594', 'BDBM50000714', 'PDSP1_000669', 'PDSP2_000659', 'WEB-2086?', 'AKOS024457059', 'Tox21_113594_1', 'NCGC00092377-01', 'NCGC00092377-04', 'NCGC00183135-01', '4-[3-[4[(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a]diazepin-2-yl]-1-oxopropyl]]morpholine', 'Morpholine, 4-((4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-1-oxopropyl)-', 'MS-28313', 'HY-108634', 'WEB2086, >=98% (HPLC)', 'CS-0029365', 'NS00122507', 'D01652', 'G12698', 'L001111', 'SR-01000945084', 'J-001361', 'SR-01000945084-1', 'BRD-K28115081-001-01-9', 'Q27074478', '(E)-3-(4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl)-1-morpholinopropan-1-one', '3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-1-morpholin-4-yl-propan-1-one', '3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-1-morpholin-4-yl-propan-1-one(WEB 2086)', '3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-1-morpholin-4-yl-propan-1-one(WEB2086)', '3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one', 'Apafant-[d8]', 'FT-0662248', '4-[3-[4-(2-CHLOROPHENYL)-9-METHYL-6H-THIENO[3,2-F][1,2,4]TRIAZOLO[4,3-A][1,4]DIAZEPIN-2-YL]-1-OXOPROPYL]-MORPHOLINE', '4-[3-[4[(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a]diazepin-2-yl]-1-oxopropyl]morpholine', 'Apafant', 'Apafant', '105219-56-5']	455.118274	2.969460000000001	both	mcebio	pluskal_mce_1D2_O11_id
QSFGZNVRVZHUGV-UHFFFAOYSA-N	QSFGZNVRVZHUGV	Cc1cc(Oc2c(C)n(CS(C)(=O)=O)nc2C2CC2)cc(C)c1C#N	Cc1cc(Oc2c(C)n(CS(C)(=O)=O)nc2C2CC2)cc(C)c1C#N	PF-02413873	['PF-02413873', '936345-35-6', 'PF-2413873', 'FH83GLG04S', '4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile', 'UNII-FH83GLG04S', '4-((3-cyclopropyl-5-methyl-1-((methylsulfonyl)methyl)-1H-pyrazol-4-yl)oxy)-2,6-dimethylbenzonitrile', 'starbld0000789', 'SCHEMBL4609481', 'AKOS040749170', 'HY-11028', 'MS-25666', 'CS-0002999', 'G13906', 'PF-02413873, >=98% (HPLC)', 'Q27277988', '4-(3-cyclopropyl-1-(methylsulfonylmethyl)-5-methyl-1H-pyrazol-4-yl)oxy-2,6-dimethylbenzonitrile', '4-{[3-cyclopropyl-1-(methanesulfonylmethyl)-5-methylpyrazol-4-yl]oxy}-2,6-dimethylbenzonitrile', 'BENZONITRILE, 4-((3-CYCLOPROPYL-5-METHYL-1-((METHYLSULFONYL)METHYL)-1H-PYRAZOL-4-YL)OXY)-2,6-DIMETHYL-', 'PF02413873', 'PF-02413873', 'PF-02413873', '936345-35-6']	359.130363	2.1534700000000004	positive	mcebio	pluskal_mce_1D2_O11_id
KFQUAMTWOJHPEJ-DAGMQNCNSA-N	KFQUAMTWOJHPEJ	OCC1OC(n2ncc3c2ncnc3O)C(O)C1O	OC[C@H]1O[C@@H](n2ncc3c2ncnc3O)[C@H](O)[C@@H]1O	16220-07-8	['16220-07-8', 'Allopurinol riboside', 'Allopurinol ribonucleoside', 'Allopurinol-1-ribonucleoside', 'WZS8452SEC', '4-Hydroxy[3,4-d]pyrazolopyrimidine riboside', 'CHEMBL1688966', 'CHEBI:74074', '4-Hydroxy(3,4-d)pyrazolopyrimidine riboside', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-1-beta-D-ribofuranosyl-', '1-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-5H-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE', '4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-1-.beta.-D-ribofuranosyl-', 'UNII-WZS8452SEC', '4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-1-beta-D-ribofuranosyl-', 'NSC-138437', 'NSC-252629', 'NSC 138437', '8-Aza-7-deazainosine', 'CHEMBL603304', 'SCHEMBL6912039', 'SCHEMBL11672972', 'SCHEMBL11673117', '4-Hydroxy-1beta-D-ribofuranosylpyrazolo(3,4-d)pyrimidine', '1-beta-D-Ribofuranosyl-1H-pyrazolo[3,4-d]pyrimidine-4-one', 'BDBM50366805', 'CS-6408', 'MS-23785', 'HY-101397', '4-Hydroxy-1H-pyrazolo[3,4-D]pyrimidine riboside', 'Q27144387', '1-.beta.-D-ribofuranosylpyrazolo[3,4-d]pyrimidine-4-one', '1H-Pyrazolo[3,4-d]pyrimidin-4-ol, 1-.beta.-D-ribofuranosyl-', '1,5-Dihydro-1-beta-D-ribofuranosyl-4H-pyrazolo(3,4-d)pyrimidin-4-one', '1-(beta-D-ribofuranosyl)-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', '1-(.beta.-D-Ribofuranosyl)-1,5-dihydro-4H- pyrazolo-[3,4-d]pyrimidin-4-one', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxypyrazolo[3,4-d]pyrimidin-1-yl)tetrahydrofuran-3,4-diol', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one', '16220-07-8', 'Allopurinol riboside', '16220-07-8']	268.080769	-2.74743	negative	mcebio	pluskal_mce_1D2_O11_id
LHHCSNFAOIFYRV-DOVBMPENSA-N	LHHCSNFAOIFYRV	CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C	CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C	Boceprevir	['Boceprevir', '394730-60-0', 'Victrelis', 'SCH 503034', 'EBP 520', 'SCH-503034', 'SCH503034', 'EBP-520', 'UNII-89BT58KELH', '89BT58KELH', 'CHEBI:68621', 'HSDB 8081', '3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-oxobutanamide', 'EBP520', 'BOCEPREVIR (MART.)', 'BOCEPREVIR [MART.]', '(1R,2S,5S)-N-(3-Amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-((2S)-2-(((1,1-dimethylethyl)carbamoyl)amino)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxamide', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((S)-2-(3-(tert-butyl)ureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-N-(4-AMINO-1-CYCLOBUTYL-3,4-DIOXOBUTAN-2-YL)-3-[(2S)-2-(TERT-BUTYLCARBAMOYLAMINO)-3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1S,4S,5R)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxo-propyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide', '3-AZABICYCLO(3.1.0)HEXANE-2-CARBOXAMIDE, N-(3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL)-3-((2S)-2-((((1,1-DIMETHYLETHYL)AMINO)CARBONYL)AMINO)-3,3-DIMETHYL-1-OXOBUTYL)-6,6-DIMETHYL-, (1R,2S,5S)-', 'Boceprevir [USAN]', 'Boceprevir [USAN:INN]', 'boceprevirum', 'Victrelis(TM)', 'Victrelis (TN)', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(N-(tert-butylcarbamoyl)-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxamide', '(1R,2S,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[(1,1-dimethylethyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '3-azabicyclo[3.1.0]hexane-2-carboxamide, N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)-', 'Boceprevir & NM107', 'BOCEPREVIR [MI]', 'BOCEPREVIR [INN]', 'Boceprevir (INN/USAN)', 'BOCEPREVIR [VANDF]', 'BOCEPREVIR [WHO-DD]', 'BOCEPREVIR [EMA EPAR]', 'SCHEMBL640836', 'CHEMBL218394', 'GTPL7876', 'BOCEPREVIR [ORANGE BOOK]', 'BDBM12311', 'DTXSID30960103', 'J05AP03', 'BCP02502', 'EX-A1336', 'MFCD22208555', 's3733', 'AKOS005145787', 'EBP-520;SCH503034', 'CCG-269852', 'CS-0361', 'DB08873', 'DT-0021', 'NCGC00378631-01', 'BOC', 'HY-10237', 'SCH 503034 & NM107', 'D08876', 'EN300-7410986', 'Q410551', 'J-519910', '(1R,2S,5S)-N-(3-Amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-((2S)-2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxamide', '(1r,5s)-n-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[2(s)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(s)-carboxamide', '3-Azabicyclo(3.1.0)hexane-2-carboxamide, N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-((2S)-2-((((1,1- dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6- dimethyl-, (1R,2S,5S)-', 'N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', 'N-(4-Amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-{N-[(tert-butylamino)(hydroxy)methylidene]-3-methylvalyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboximidic acid', 'EBP 520; SCH 503034', 'Boceprevir', 'Boceprevir', '394730-60-0']	519.34207	1.7112000000000025	both	mcebio	pluskal_mce_1D2_O11_id
SHGAZHPCJJPHSC-YCNIQYBTSA-N	SHGAZHPCJJPHSC	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1	Retinoic acid	['Retinoic acid', 'tretinoin', '302-79-4', 'all-trans-Retinoic acid', 'Vitamin A acid', 'trans-Retinoic acid', 'ATRA', 'Renova', 'Retin-A', 'Vesanoid', 'Aberel', 'Eudyna', 'Airol', 'All-trans Retinoic Acid', 'all-trans-Vitamin A acid', 'Dermairol', 'Aknefug', 'Aknoten', 'TRETINON', 'Atralin', 'Cordes vas', 'Epi-aberel', 'Tretin M', 'Retin A', 'Retin-A Micro', 'Effederm', 'all-trans-Vitamin A1 acid', 'all-trans-Tretinoin', 'Retionic acid', 'All Trans Retinoic Acid', 'Avita', 'Vitamin A1 acid, all-trans-', '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid', 'beta-Retinoic acid', 'all-(E)-Retinoic acid', 'Vitamin A acid, all-trans-', 'Tretinoina', 'Tretinoino', 'Tretinoinum', 'Aberela', 'Acnavit', 'Avitoin', 'A-Vitaminsyre', 'Retinoic acid, all-trans-', 'Alltrans-retinoic acid', 'NSC-122758', 'Retinoate', 'Kerlocal', 'Retacnyl', 'Vesnaroid', 'Ro 1-5488', 'Oristar rna', 'Tretinoin, all-trans-', 'all trans-Retinoic acid', 'Stieva-A', 'Tretinoine [INN-French]', 'Tretinoinum [INN-Latin]', 'Tretinoina [INN-Spanish]', 'Tretinoino [INN-Spanish]', 'Tretinoine', 'all-trans-beta-Retinoic acid', '.beta.-Retinoic acid', 'CCRIS 3294', 'RETINOIC ACID, ALL TRANS', 'HSDB 2169', 'Tretinoin/All-Trans Retinoic Acid', 'Aberela [Norway]', 'Avitoin [Norway]', 'Effederm [France]', '(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid', 'EINECS 206-129-0', 'NSC 122758', 'UNII-5688UTC01R', 'A-Acido (Argentina)', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid', 'ALTRENO', 'BRN 2057223', '(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic acid', 'MLS000028588', 'b-Retinoic acid', 'DTXSID7021239', 'Retinoic acid (GMP)', '5688UTC01R', 'AT-RA', 'CHEMBL38', '2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-', '11-cis,13-cis-', 'MFCD00001551', 'NSC122758', 'Renova (0.02% cream)', 'Altreno (0.05% lotion)', 'Avita (0.025% gel)', 'Atragen', 'Retinova', 'SMR000058245', '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid', 'ZIANA COMPONENT TRETINOIN', 'CHEBI:15367', 'SOLAGE COMPONENT TRETINOIN', 'TWYNEO COMPONENT TRETINOIN', 'VELTIN COMPONENT TRETINOIN', '15-Apo-beta-caroten-15-oic acid', 'Tretinoin [USAN:USP:INN:BAN]', 'Tretinoin (TN)', 'beta-Ra', 'TRETINOIN COMPONENT OF ZIANA', 'TRI-LUMA COMPONENT TRETINOIN', 'TRETINOIN COMPONENT OF SOLAGE', 'TRETINOIN COMPONENT OF TWYNEO', 'TRETINOIN COMPONENT OF VELTIN', 'Acnavit [Denmark]', 'AGN 100335', 'TRETINOIN COMPONENT OF TRI-LUMA', 'Retin A (TN)', 'NCGC00017280-10', 'Betarretin', 'Tretinoine (INN-French)', 'Tretinoinum (INN-Latin)', 'all-trans-b-Retinoic acid', 'Cordes VAS [Germany]', 'Tretinoina (INN-Spanish)', 'Tretinoino (INN-Spanish)', 'TRETINOIN (MART.)', 'TRETINOIN [MART.]', 'TRETINOIN (USP-RS)', 'TRETINOIN [USP-RS]', 'A-Vitaminsyre [Denmark]', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)', 'trans-Retinoate', 'beta-Retinoate', 'DTXCID001239', 'tretinoine (French) (EINECS)', 'TRETINOIN (EP MONOGRAPH)', 'TRETINOIN [EP MONOGRAPH]', 'cis-Retinoic acid', 'TRETINOIN (USP MONOGRAPH)', 'TRETINOIN [USP MONOGRAPH]', 'Acide retinoique (French) (DSL)', 'Tretinoin (USAN:USP:INN:BAN)', 'Refissa', 'Nexret', 'Vitamin a acid, trans-', 'Retisol-A', 'LGD 100057', 'Acid A Vit (Belgium, Netherlands)', '3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid', '9,13-Retinoic acid', '97950-17-9', 'Isotretinoin;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid', '[3H]Retinoic acid', 'Renova (TN)', 'Avita (TN)', 'ISOTRETINOIN IMPURITY A (EP IMPURITY)', 'ISOTRETINOIN IMPURITY A [EP IMPURITY]', 'SR-01000000239', 'retinoicacid', 'Tretinoin (JAN/USP/INN)', 'Tretinion', 'TNP00194', 'Tretinoin Cream', 'BML2-E05', '1cbr', '[3H]tretinoin', '[All-E]-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid', 'CAS-302-79-4', 'Tretinoin; (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic acid; Retinoic acid; Isotretinoin Impurity A', 'Prestwick_424', 'all-(E)-Retinoate', 'Tretinoine (French)', 'Retinoic acid, cis-', '[3H]Vitamin A acid', 'RETIN-A-MICRO', 'RETINOL_met006', '1n4h', 'CPD000058245', 'Retinoic acid all trans', 'TRETINOIN [INN]', 'TRETINOIN [JAN]', 'TRETINOIN [HSDB]', 'TRETINOIN [USAN]', 'Vitamin-A-sA currencyure', 'Opera_ID_1055', 'Prestwick2_000257', 'Prestwick3_000257', 'Spectrum5_001746', 'Spectrum5_001933', 'TRETINOIN [VANDF]', 'acide retinoique (French)', 'Vesanoid (TN) (Roche)', 'bmse000562', 'UPCMLD-DP097', 'R 2625', 'RETINOIC ACID [MI]', 'SCHEMBL3145', 'TRETINOIN [WHO-DD]', '3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid', 'BIDD:PXR0081', 'Lopac0_001061', 'BSPBio_000074', 'BSPBio_001500', 'RETINOIC ACID [INCI]', 'MLS001076515', 'MLS002207234', 'MLS002222211', 'MLS002548861', 'MLS006010222', 'BIDD:GT0483', 'SPECTRUM1502016', '9-cis-retinoic acid (9cRA)', 'LGD 1057; NSC 659772; Panretin; Panretyn; Panrexin; Toctino', '[3H]RA', 'BPBio1_000082', 'cid_444795', 'GTPL2644', '.beta.-all-trans-Retinoic acid', 'TRETINOIN [ORANGE BOOK]', 'all-trans-retinoic acid (ATRA)', 'SCHEMBL19091395', 'BDBM31883', 'HMS502N05', 'all-trans-Retinoic acid/Tretinoin', 'D10AD01', 'L01XX14', 'BCPP000036', 'BDBM323588', 'HMS1361K22', 'HMS1568D16', 'HMS1791K22', 'HMS1921D14', 'HMS1989K22', 'HMS2089D20', 'HMS2092N11', 'HMS2095D16', 'HMS2236N03', 'HMS3259E11', 'HMS3263E04', 'HMS3402K22', 'HMS3411B09', 'HMS3675B09', 'HMS3712D16', 'Pharmakon1600-01502016', 'Retinoic acid, all-trans- (8CI)', 'BCP01405', 'US10188615, at-RA', 'Tox21_110812', 'Tox21_202330', 'Tox21_300305', 'Tox21_501061', 'All-trans Retinoic Acid (Tretinoin)', 'CCG-39912', 'HY-14649G', 'LMPR01090019', 'NSC759631', 's1653', 'AKOS000280845', 'Tox21_110812_1', 'AC-6824', 'CS-1269', 'DB00755', 'GS-3578', 'LP01061', 'NC00481', 'NSC-759631', 'SDCCGSBI-0051031.P004', '3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid', 'IDI1_000903', 'IDI1_033970', 'NCGC00017280-05', 'NCGC00017280-06', 'NCGC00017280-07', 'NCGC00017280-08', 'NCGC00017280-09', 'NCGC00017280-12', 'NCGC00017280-15', 'NCGC00017280-16', 'NCGC00017280-17', 'NCGC00017280-18', 'NCGC00017280-19', 'NCGC00017280-20', 'NCGC00017280-23', 'NCGC00017280-38', 'NCGC00021808-04', 'NCGC00021808-05', 'NCGC00021808-06', 'NCGC00021808-07', 'NCGC00021808-09', 'NCGC00021808-11', 'NCGC00021808-14', 'NCGC00021808-15', 'NCGC00254179-01', 'NCGC00259879-01', 'NCGC00261746-01', 'BP-20401', 'BR164493', 'HY-14649', 'Retinoic acid, >=98% (HPLC), powder', 'SBI-0051031.P003', 'CS-0626116', 'EU-0101061', 'R0064', 'SW203749-4', 'C00777', 'D00094', 'Q29417', 'AB00052318-15', 'AB00052318-16', 'AB00052318-17', 'AB00052318_18', 'AB00052318_19', 'A899883', 'EN300-27107561', 'L000833', 'Q-200610', 'SR-01000000239-3', 'SR-01000000239-4', 'SR-01000000239-6', 'SR-01000000239-7', 'BRD-K06926592-001-01-7', 'BRD-K71879491-001-15-0', 'BRD-K71879491-001-22-6', 'SR-01000000239-12', 'SR-01000000239-13', 'SR-01000000239-14', 'SR-01000000239-15', 'WLN: L6UTJ A1 B1U1Y1&U2U1Y1&U1VQ C1 C1', 'Tretinoin, European Pharmacopoeia (EP) Reference Standard', 'WLN: L6UTJ A1 B1U1Y1 & U2U1Y1 & U1VQ C1 C1', 'Tretinoin, United States Pharmacopeia (USP) Reference Standard', '3,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid', 'Tretinoin, Pharmaceutical Secondary Standard; Certified Reference Material', '(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid', '(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate', '2,4,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-', '2,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate', 'all-trans-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic Acid', '2,4, 6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6, 6-trimethyl-1-cyclohexen-1-yl)-, (2E, 4E, 6E, 8E)-', '2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)--, (all trans)-', '2,4,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all trans)-', '2,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid-, (all trans)-', 'Solage', '9-cis-RA', '(11Z)-retinoic acid', 'Retinoic acid, cis-9,trans-13-', '(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid', '(5E)-Retinoic acid', '6-s-trans-retinoic acid', 'Tretinoin - Retinoic Acid', '(9Z,13Z)-Retinoic acid', '124510-04-9', '2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6Z,8E)-', 'ACT00012', '(2E,4E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-2,4,6,8-nonatetraenoic acid', '(4E,6E,8E)-9-(2,6,6-Trimethyl-1-cyclohexenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2E,4E,6E,8E,-nonatetraenoic acid', 'Vitamin A acid; all-trans-Retinoic acid; ATRA', 'Retinoic acid', 'Retinoic acid', '302-79-4']	300.20893	5.602600000000005	missing	mcebio	pluskal_mce_1D2_O11_id
ZQPPMHVWECSIRJ-KTKRTIGZSA-N	ZQPPMHVWECSIRJ	CCCCCCCCC=CCCCCCCCC(=O)O	CCCCCCCC/C=C\CCCCCCCC(=O)O	oleic acid	"['oleic acid', '112-80-1', 'cis-9-Octadecenoic acid', 'oleate', 'Elaidoic acid', 'cis-Oleic acid', 'Wecoline OO', '(Z)-Octadec-9-enoic acid', 'Vopcolene 27', 'Glycon wo', 'Glycon RO', 'Oelsauere', 'Pamolyn 100', 'Groco 5l', 'Groco 2', 'Groco 4', 'Groco 6', 'Tego-oleic 130', 'Emersol 211', '9Z-Octadecenoic acid', 'Metaupon', 'Pamolyn', 'cis-Octadec-9-enoic acid', 'Industrene 105', 'Industrene 205', 'Industrene 206', 'Oleinic acid', 'Z-9-Octadecenoic acid', '9-Octadecenoic acid (Z)-', ""L'Acide oleique"", 'Emersol 210', 'Emersol 213', 'Emersol 6321', 'Extraolein 90', 'Oleine 7503', 'Elaic acid', 'Emersol 205', 'Emersol 233LL', '9-Octadecenoic acid (9Z)-', '9-Octadecenoic acid, (Z)-', 'Priolene 6906', 'White oleic acid', 'Hy-phi 1055', 'Hy-phi 1088', 'Hy-phi 2066', 'Hy-phi 2088', 'Hy-phi 2102', 'Wochem no. 320', '(9Z)-octadec-9-enoic acid', 'Extra Oleic 80R', 'Extra Oleic 90', 'Extra Oleic 99', 'Extra Olein 80', 'Extra Olein 90R', 'Lunac O-CA', 'Lunac O-LL', 'Lunac O-P', 'Emersol 220 white oleic acid', 'FEMA No. 2815', 'Priolene 6907', 'Priolene 6928', 'Priolene 6930', 'Priolene 6933', '9-octadecenoic acid', 'Emersol 6313NF', 'delta9-cis-Oleic acid', 'Oleic acid, pure', 'FEMA Number 2815', 'Oelsaeure', 'Oleic acid (natural)', 'Acide oleique', 'Caswell No. 619', 'Elainic acid', 'cis-Oleate', 'Emersol 221 low titer white oleic acid', 'K 52', '9-cis-Octadecenoic acid', '(9Z)-Octadecenoic acid', 'HSDB 1240', '(9Z)-9-Octadecenoic acid', 'Priolene 6936', 'CCRIS 682', 'NAA 35', 'CHEBI:16196', '9,10-Octadecenoic acid', '(Z)-9-Octadecanoic acid', 'UNII-2UMI9U37CP', '9-Octadecenoic acid, cis-', 'cis-delta(sup 9)-Octadecenoic acid', 'NSC 9856', 'NSC-9856', 'D 100', 'EINECS 204-007-1', '2UMI9U37CP', 'Edenor ATiO5', 'Edenor FTiO5', 'Oleic acid [NF]', 'EPA Pesticide Chemical Code 031702', 'Oleic acid, natural', 'Osteum', '9-octadecylenic acid', 'BRN 1726542', 'Emersol 213NF', 'Emersol 214NF', 'Emersol 233', 'OLEICACID', '18:1Delta9cis', 'cis-Delta(9)-octadecenoic acid', 'DTXSID1025809', 'AI3-01291', 'C18:1n-9', '.delta.9-cis-Oleic acid', '9-(Z)-octadecenoic acid', '9 Octadecenoic Acid', 'cis-.delta.9-Octadecenoate', 'FA 18:1', 'CHEMBL8659', 'cis-delta9-octadecenoic acid', 'Delta9-cis-Octadecenoic acid', 'DTXCID705809', 'cis-.delta.9-Octadecenoic acid', 'C18:1', 'NSC9856', '4-02-00-01641 (Beilstein Handbook Reference)', 'Oleic acid (NF)', 'ENDOCINE COMPONENT OLEIC ACID', 'MFCD00064242', '99148-48-8', 'C18:1 n-9', 'Octadec-9-enoic acid', 'NCGC00091119-02', 'cis 9 Octadecenoic Acid', '18:1 n-9', 'OLEIC ACID (II)', 'OLEIC ACID [II]', 'cis-9-octadecenoate', '(9Z)- Octadecenoic acid', '18:1(n-9)', 'OLEIC ACID (MART.)', 'OLEIC ACID [MART.]', 'Wecoline OO (VAN)', 'OLEIC ACID (EP MONOGRAPH)', 'OLEIC ACID [EP MONOGRAPH]', 'Acide oleique [French]', ""l'Acide oleique [French]"", 'CAS-112-80-1', 'SMR000326739', 'Sulfurized oleic acid', 'Sulphurized oleic acid', 'Oleic acid, sulfurized', 'Distoline', 'Oleinate', 'oleaic acid', 'Rapinic acid', '1gni', '1hms', '1vyf', '2lkk', 'Oleic acid Liquid', 'Lunac OA', 'Industrene 104', 'Z-9-Octadecenoate', 'EINECS 270-164-8', 'Oleic acid, p.a.', 'Pamolyn 125', 'Priolene 6900', '9,10-Octadecenoate', '9-Octadecenoic acid (Z)-, sulfurized', 'Oleic acid (8CI)', 'oleic acid extra pure', 'cis-Octadec-9-enoate', 'Pamolyn 100 FG', 'Pamolyn 100 FGK', '9-(Z)-octadecenoate', 'Emersol 7021', '9-Octadecenoic acid (9Z)-, sulfurized', '(Z)-9-Octadecanoate', 'Emersol 6313 NF', 'Emersol 6333 NF', 'Oleic acid-9,10-t', '(9Z)-9-Octadecenoate', 'z-octadeca-9-enoic acid', 'OLEIC ACID [MI]', 'INDUSTRENE 106', 'OLEIC ACID [FCC]', 'Epitope ID:187036', 'OLEIC ACID [FHFI]', 'OLEIC ACID [HSDB]', 'OLEIC ACID [INCI]', 'Oleic acid, natural, FCC', 'Emersol 220 White Oleate', 'OLEIC ACID [VANDF]', 'Oleic acid, technical grade', 'SCHEMBL1138', 'Fatty Acid 18:1 n-9', 'WLN: QV8U9-C', 'OLEIC ACID [USP-RS]', 'OLEIC ACID [WHO-DD]', 'MLS001056779', 'MLS002153498', 'MLS002454427', '9-octadecenoic acid, (9Z)-', 'FEMA NUMBER 2815.', '(9Z)-9-Octadecenoic acid #', 'GTPL1054', 'NAA 34', 'Oleic acid, analytical standard', 'CIS-9-OCTADECANOIC ACID', '9,10-OCTADECANOIC ACID', 'Oleic acid, >=93% (GC)', 'Oleic acid, >=99% (GC)', 'REGID_for_CID_445639', 'Oleic acid, natural, tech grade', 'DELTA(9)-CIS-OLEIC ACID', '1g74', 'HMS2234O13', 'HMS3649H21', 'HMS3885H18', 'Oleic acid, technical grade, 90%', 'HY-N1446', 'Tox21_111086', 'Tox21_201967', 'Tox21_303324', 'BDBM50150484', 'cis-9-Octadecenoic acid;Elainic acid', 'HSCI1_000362', 'LMFA01030002', 's4707', '9-Octadecenoic acid (9Z)- (9CI)', 'cis-9-Octadecenoic-9,10-3H2 acid', 'Emersol 221 Low Titer White Oleate', 'AKOS017343225', 'cis-.delta.(sup 9)-Octadecenoic acid', 'AT13415', 'CCG-267270', 'inverted exclamation markY99% (HPLC)', 'Oleic acid; (Z)-Octadec-9-enoic acid', 'USEPA/OPP Pesticide Code: 031702', '9-Octadecenoic-9,10-t2 acid, (Z)-', 'NCGC00091119-01', 'NCGC00091119-03', 'NCGC00257233-01', 'NCGC00259516-01', '68412-07-7', 'AC-33767', 'AS-16066', 'BP-24023', 'CIS-8-HEPTADECYLENECARBOXYLIC ACID', 'FA(18:1(9Z))', 'Oleic acid, SAJ first grade, >=70.0%', 'CIS-DELTA(SUP 9)-OCTADECANOIC ACID', 'Oleic acid, Selectophore(TM), >=99.0%', 'CS-0016886', 'NS00010823', 'O0011', 'O0180', 'OLEIC ACID (CONSTITUENT OF SPIRULINA)', 'C00712', 'D02315', 'EN300-306800', 'Oleic acid, from suet, natural, >=60% (GC)', 'AB00641912_08', 'OLEIC ACID (CONSTITUENT OF SAW PALMETTO)', '9-Octadecenoic-9,10-t2 acid, (9Z)- (9CI)', 'A894525', 'OLEIC ACID (CONSTITUENT OF FLAX SEED OIL)', 'Oleic acid, suitable for cell culture, BioReagent', 'Q207688', 'SR-01000780573', 'OLEIC ACID (CONSTITUENT OF BORAGE SEED OIL)', 'OLEIC ACID (CONSTITUENT OF SPIRULINA) [DSC]', 'SR-01000780573-6', '9-Octadecenoic acid(Z)-,oxidized,sulfonated,sodium salts', 'F0001-0262', 'OLEIC ACID (C18:1) (CONSTITUENT OF KRILL OIL)', 'OLEIC ACID (CONSTITUENT OF EVENING PRIMROSE OIL)', 'OLEIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Oleic acid, certified reference material, TraceCERT(R)', 'Z2412194967', 'Oleic acid, European Pharmacopoeia (EP) Reference Standard', '459CE4C0-C836-4249-8E2D-69874B714E9C', 'Oleic acid, United States Pharmacopeia (USP) Reference Standard', 'Oleic acid, meets analytical specification of Ph, Eur., 65.0-88.0% (GC)', 'Oleic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Oleic Acid-Water Soluble, powder, BioReagent, suitable for cell culture', 'Ole', '9-cis-Octadecenoic acid; 9Z-Octadecenoic acid', 'oleic acid', 'Oleic acid', '112-80-1']"	282.25588	6.108500000000007	missing	mcebio	pluskal_mce_1D2_O11_id
HCFDWZZGGLSKEP-UHFFFAOYSA-N	HCFDWZZGGLSKEP	CN(C)CCOC(C)(c1ccccc1)c1ccccn1	CN(C)CCOC(C)(c1ccccc1)c1ccccn1	doxylamine	['doxylamine', '469-21-6', 'Dossilamina', 'Doxylaminum', 'Doxilminio', '(+/-)-Doxylamine', 'Doxylaminum [INN-Latin]', 'doxilamina', 'Doxilminio [INN-Spanish]', '2-Dimethylaminoethoxyphenylmethyl-2-picoline', 'NCI C60684', 'N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine', 'N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine', 'Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether', 'HSDB 5184', 'R-Doxylamine', 'UNII-95QB77JKPL', '2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine', 'EINECS 207-414-2', '95QB77JKPL', 'Doxylamine (INN)', 'Doxylaminephenyl-d5', 'BRN 0230379', 'Ethanamine, N,N-dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)-', 'CHEBI:51380', 'Ethanamine, N,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]-', 'DTXSID1022970', 'Dossilamina [DCIT]', 'EC 207-414-2', 'Pyridine, 2-(alpha-(2-(dimethylamino)ethoxy)-alpha-methylbenzyl)-', '5-21-03-00508 (Beilstein Handbook Reference)', 'dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine', 'Decapryn (TN)', 'DOXYLAMINE [INN]', 'Doxylaminum (INN-Latin)', 'Doxilminio (INN-Spanish)', 'Doxylamine [INN:BAN]', 'Pyridine, 2-[.alpha.-[2-(dimethylamino)ethoxy]-.alpha.-methylbenzyl]-', 'S-Doxylamine', '()-Doxylamine', 'PYRIDINE, 2-(.ALPHA.-(2-(DIMETHYLAMINO)ETHOXY)-.ALPHA.-METHYLBENZYL)-', 'Spectrum_001014', 'DOXYLAMINE [MI]', 'Prestwick0_000027', 'Prestwick1_000027', 'Prestwick2_000027', 'Prestwick3_000027', 'Spectrum2_000115', 'Spectrum3_000409', 'Spectrum4_000528', 'Spectrum5_000949', 'DOXYLAMINE [HSDB]', 'DOXYLAMINE [VANDF]', 'N,N-DIMETHYL-2-', 'SCHEMBL4709', 'CHEMBL1004', 'DOXYLAMINE [WHO-DD]', 'Lopac0_000348', 'BSPBio_000093', 'BSPBio_001938', 'KBioGR_001135', 'KBioSS_001494', 'DivK1c_000841', 'SPBio_000130', 'SPBio_002014', 'BPBio1_000103', 'DTXCID102970', 'GTPL7171', 'KBio1_000841', 'KBio2_001494', 'KBio2_004062', 'KBio2_006630', 'KBio3_001158', 'R06AA09', 'NINDS_000841', 'HMS3604L05', 'BCP09058', 'N,N-dimethyl-2-[(1-phenyl-1-pyridin-2-ylethyl)oxy]ethanamine', 'AKOS005657227', 'CCG-204443', 'DB00366', 'SDCCGSBI-0050336.P005', 'IDI1_000841', 'NCGC00021147-02', 'NCGC00021147-03', 'NCGC00021147-04', 'NCGC00021147-05', 'NCGC00021147-06', 'NCGC00021147-08', 'NCGC00021147-09', 'NCGC00021147-13', 'NCGC00021147-21', 'NCGC00089789-02', 'NCGC00089789-04', 'NCGC00089789-05', 'AC-15949', 'SBI-0050336.P004', 'AB00053466', 'NS00000474', 'D07878', 'EN300-123421', 'AB00053466-18', 'AB00053466_19', 'AB00053466_20', '.alpha.-Dimethylaminoethoxyphenylmethyl-2-picoline', 'L001076', 'Q423390', '2-DIMETHYLAMINOETHOXYPHENYL-METHYL-2-PICOLINE', 'BRD-A44008656-036-05-0', 'BRD-A44008656-036-15-9', 'Z2242151271', 'Phenyl-2-pyridylmethyl-.beta.-N,N-dimethylaminoethyl ether', 'N,N-dimethyl-2-(1-phenyl-1-(pyridin-2-yl)ethoxy)ethanamine', 'N,N-Dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine #', '2-(.alpha.-(2-(Dimethylamino)ethoxy)-.alpha.-methylbenzyl)pyridine', '2-(alpha(2-(DIMETHYLAMINO)ETHOXY)-alpha-METHYLBENZYL)PYRIDINE', 'N,N-dimethyl-2-(1-phenyl-1-(pyridin-2-yl)ethoxy)ethan-1-amine', '2-(.ALPHA.(2-(DIMETHYLAMINO)ETHOXY)-.ALPHA.-METHYLBENZYL)PYRIDINE', '2-(ALPHA-(2-DIMETHYLAMINOETHOXY)-ALPHA-METHYLBENZYL) PYRIDINE', 'Alsadorm', 'Mereprine', 'N,N-dimethyl-2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethanamine', 'STL018676', 'DB-051407', 'FT-0603401', '562-10-7', 'Doxylamine (succinate)', 'Doxylamine succinate', 'Decapryn', 'Gittalun', 'Unisom', 'Doxylamine succinate salt', 'Hoggar N', 'Doxylamine hydrogen succinate', 'Doxy-sleep-aid', 'Evigoa D', 'A-H Injection', 'Decapryn Succinate', 'Doxylamine succinate (1:1)', 'Decapryn succinate (1:1)', 'Alsodorm', 'Donormil', 'Donormyl', 'Dormidina', 'Meraprina', 'NSC-74772', 'Doxylamine succinate [USP]', 'V9BI9B5YI2', 'butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine', 'MLS000028417', 'DTXSID7020552', '2-Dimethylaminoethoxyphenylmethyl-2-picoline succinate (1:1)', 'CHEBI:82461', 'Sedaplus', 'SMR000058436', 'N,N-dimethyl-2-(1-phenyl-1-(pyridin-2-yl)ethoxy)ethanamine succinate', '2-(alpha(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine succinate (1:1)', 'Doxylamine succinate (USP)', 'Ethanamine, N,N-dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)-, butanedioate (1:1)', 'DTXCID10552', 'N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine succinate', 'Topcare sleep aid', 'CCRIS 4811', 'SR-01000003036', 'EINECS 209-228-7', 'EQUALINE SLEEP AID', 'MFCD00056168', 'NSC 74772', 'Doxylamine succinate liquid', 'UNII-V9BI9B5YI2', 'Safetussin', 'AI3-23993', '2-[alpha[2-(Dimethylamino)ethoxy]-alpha-methylbenzyl]pyridine succinate (1:1)', 'NCGC00017028-02', 'CAS-562-10-7', 'Prestwick_887', 'Dimethylaminoethoxy-methyl-benzyl-pyridine succinate', 'DECAMIUM', '2-Dimethylaminoethoxyphenylmethyl-2-picoline succinate', 'Opera_ID_566', 'Phenyl2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether succinate', '2-(alpha-(2-Dimethylaminoethoxy)-alpha-methylbenzyl)pyridine succinate', 'alpha-(2-Dimethylaminoethoxy)-alpha-methyl-alpha-phenyl-2-picoline acid succinate', 'Pyridine, succinate (1:1)', 'MLS000758288', 'MLS001076141', 'MLS001424137', 'MLS002222274', 'SCHEMBL160443', 'SPECTRUM1500267', 'CHEMBL1200392', 'Doxylamine for system suitability', 'HMS502K03', 'DOXYLAMINE SUCCINATE [MI]', 'HMS1568E15', 'HMS1920K04', 'HMS2051F14', 'HMS2091B09', 'HMS2095E15', 'HMS2231G05', 'HMS3261E17', 'HMS3370K04', 'HMS3393F14', 'HMS3652H19', 'HMS3712E15', 'HMS3885D13', 'Pharmakon1600-01500267', 'DOXYLAMINE SUCCINATE [IARC]', 'BCP24067', 'HY-A0069', 'NSC74772', 'DOXYLAMINE SUCCINATE [VANDF]', 'Tox21_113515', 'Tox21_202078', 'Tox21_302861', 'Tox21_500348', 'CCG-38929', 'DOXYLAMINE SUCCINATE [MART.]', 'NSC756752', 's4240', 'DOXYLAMINE SUCCINATE [USP-RS]', 'DOXYLAMINE SUCCINATE [WHO-DD]', 'AKOS025310916', 'Tox21_113515_1', 'AC-4487', 'CCG-101033', 'CS-3232', 'LP00348', 'NC00283', 'NSC-756752', 'Pyridine, 2-(alpha-(2-(dimethylamino)ethoxy)-alpha-methylbenzyl)-, succinate (1:1)', 'DOXYLAMINE SUCCINATE [GREEN BOOK]', 'NCGC00016140-02', 'NCGC00016140-03', 'NCGC00016140-04', 'NCGC00021147-11', 'NCGC00089789-03', 'NCGC00093785-01', 'NCGC00093785-02', 'NCGC00093785-03', 'NCGC00256517-01', 'NCGC00259627-01', 'NCGC00261033-01', 'AS-13661', 'DOXYLAMINE SUCCINATE [ORANGE BOOK]', 'DB-052868', 'DOXYLAMINE SUCCINATE [USP MONOGRAPH]', 'D5583', 'EU-0100348', 'FT-0625595', 'FT-0667789', 'SW197008-4', 'WLN: T6NJ BX1&R&O2N1&1 &OV2VO', 'BONJESTA COMPONENT DOXYLAMINE SUCCINATE', 'DICLEGIS COMPONENT DOXYLAMINE SUCCINATE', 'BENDECTIN COMPONENT DOXYLAMINE SUCCINATE', 'C19414', 'D 3775', 'D-9200', 'D02327', 'D81886', 'DICLECTIN COMPONENT DOXYLAMINE SUCCINATE', 'EN300-123050', 'DOXYLAMINE SUCCINATE COMPONENT OF BONJESTA', 'DOXYLAMINE SUCCINATE COMPONENT OF DICLEGIS', 'DOXYLAMINE HYDROGEN SUCCINATE [EP IMPURITY]', 'DOXYLAMINE SUCCINATE COMPONENT OF BENDECTIN', 'DOXYLAMINE HYDROGEN SUCCINATE [EP MONOGRAPH]', 'SR-01000003036-2', 'SR-01000003036-6', 'SR-01000003036-9', '(Dimethylamino)ethoxy-methyl-benzyl-pyridine succinate', 'F2173-1155', '[[[(2-Dimethylamino)ethoxy]phenyl]methyl]-2-picoline succinate', '2-[a-[2-(Dimethylamino)ethoxy]-a-methylbenzyl]pyridine succinate', 'Doxylamine Hydrogen Succinate 1.0 mg/ml in Methanol (as free base)', 'butanedioic acid,N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine', 'Doxylamine succinate, United States Pharmacopeia (USP) Reference Standard', 'N,N-dimethyl-2-(1-phenyl-1-(pyridin-2-yl)ethoxy)ethanaminesuccinate', 'Phenyl2-pyridylmethyl-(.beta.-N,N-dimethylamino)ethyl ether succinate', '2-[[.alpha.-(2-Dimethylamino)ethoxy]-.alpha.-methylbenzyl]pyridine succinate', 'Butanedioic acid,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine (1:1)', 'butanedioic acid; dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine', 'Doxylamine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Doxylamine hydrogen succinate, European Pharmacopoeia (EP) Reference Standard', 'Doxylamine Succinate, Pharmaceutical Secondary Standard; Certified Reference Material', 'N,N-DIMETHYL-2-((1RS)-1-PHENYL-1-(PYRIDIN-2-YL)ETHOXY(ETHANAMINE HYDROGEN BUTANEDIOATE', 'doxylamine', 'Doxylamine (succinate)', '562-10-7']	270.173213	2.813880000000001	positive	mcebio	pluskal_mce_1D2_O12_id
UCJGJABZCDBEDK-UHFFFAOYSA-N	UCJGJABZCDBEDK	Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2	Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2	Bazedoxifene	['Bazedoxifene', '198481-32-2', 'Bazedoxifene [INN]', 'TSE-424', '1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-', 'Bazedoxifene free base', 'Q16TT9C5BK', '1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', 'CHEMBL46740', '198481-32-2 (free base)', '1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol', 'WAY 140424', 'Bazedoxifeno', '1-[4-(2-Azepan-1-yl-ethoxy)-benzyl]-2-(4-hydroxy-phenyl)-3-methyl-1H-indol-5-ol', '1H-Indol-5-ol, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-', 'UNII-Q16TT9C5BK', 'Bazedoxifeno [INN-Spanish]', '1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', 'C30H34N2O3', 'BAZEDOXIFENE [MI]', '1-[[4-[2-(AZEPAN-1-YL)ETHOXY]PHENYL]METHYL]-2-(4-HYDROXYPHENYL)-3-METHYL-INDOL-5-OL', 'BAZEDOXIFENE [VANDF]', 'SCHEMBL41935', 'BAZEDOXIFENE [WHO-DD]', 'GTPL7355', 'BAZEDOXIFENE [EMA EPAR]', 'DTXSID70173593', 'CHEBI:135947', 'UCJGJABZCDBEDK-UHFFFAOYSA-N', 'EX-A5409', 'HY-A0031', 'BDBM50099585', 'NSC823462', 'AKOS030255808', 'AK R215 COMPONENT BAZEDOXIFENE', 'AK-R215 COMPONENT BAZEDOXIFENE', 'CS-0932', 'DB06401', 'NSC-823462', 'SB19326', '1-((4-(2-Hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', 'AS-78494', 'US8815934, No. 98', 'NS00007594', 'D94589', 'AB01566901_01', 'A879977', 'EN300-20600169', 'J-012822', 'Q4875166', '1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', '1-(P-(2-(HEXAHYDRO-1H-AZEPIN-1-YL)ETHOXY)BENZYL)-2-(P-HYDROXYPHENYL)-3-METHYLINDOL-5-OL', 'A15019', '198481-33-3', 'Bazedoxifene (acetate)', 'Bazedoxifene acetate', 'Viviant', 'Conbriza', 'WAY-140424', 'TSE 424', 'Duavive', 'Bazedoxifen acetate', 'WAY-TES 424', 'DTXSID3048657', 'J70472UD3D', '198481-33-3 (acetate)', 'NCGC00182055-02', 'Bazedoxifene  Acetate', '1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol acetate', '1-(p-(2-(Hexahydro-1H-azepin-1-yl)ethoxy)benzyl)-2-(p-hydroxyphenyl)-3-methylindol-5-ol monoacetate (salt)', '1-[[4-[2-(Hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol Acetate', '1H-Indol-5-ol, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-, monoacetate (salt)', 'DTXCID0028583', '1-(p-(2-(Hexahydro-1H-azepin-1-yl)ethoxy)benzyl)-2-(p-hydroxyphenyl)-3-methylindol-5-ol acetic acid', 'acetic acid;1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol', 'CAS-198481-33-3', 'Brilence', 'UNII-J70472UD3D', 'Bazedoxifene  Acetate [USAN]', '1-{4-[2-(Azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol acetate', 'Bazedoxifene acetate [USAN:JAN]', 'Bazedoxifene-Acetate', 'Viviant (TN)', '1133695-49-4', 'BAZEDOXIFENEACETATE', 'SCHEMBL635726', 'CHEMBL2106615', 'BAZEDOXIFENE ACETATE [MI]', 'Bazedoxifene acetate (JAN/USAN)', 'BAZEDOXIFENE ACETATE [JAN]', 'BAZEDOXIFENE ACETATE [USAN]', 'AMY12155', 'BCP19656', 'EX-A5414', 'HY-A0036', 'TSE 424;WAY-TES 424', 'Tox21_113013', 'AC-099', 'BAZEDOXIFENE ACETATE [MART.]', 'MFCD09260074', 's2167', 'BAZEDOXIFENE ACETATE [WHO-DD]', 'AKOS015896590', 'Tox21_113013_1', 'CCG-269916', 'NCGC00182055-03', 'AS-19563', 'BAZEDOXIFENE ACETATE [ORANGE BOOK]', 'FT-0660250', 'FT-0662499', 'D03062', 'Q27281282', '1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-olacetate', '1-(p-(2-(Hexahydro-1H-azepin-1-yl)ethoxy)benzyl)-2-(p-hydroxyphenyl)-3-methylindol-5-ol  monoacetate  (salt)', '1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol acetate (1:1)', '1H-Indol-5-ol,  1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-, monoacetate  (salt)', 'TSE-424 (acetate)', 'Bazedoxifene', 'Bazedoxifene (acetate)', '198481-33-3']	470.256943	4.025930000000003	positive	mcebio	pluskal_mce_1D2_O12_id
FBOUYBDGKBSUES-VXKWHMMOSA-N	FBOUYBDGKBSUES	O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1	O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1	Solifenacin	['Solifenacin', '242478-37-1', 'Soliten', '(+)-Solifenacin', 'UNII-A8910SQJ1U', 'Solifenacin (INN)', 'A8910SQJ1U', 'YM-905', 'NSC-759144', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'DTXSID3048289', 'YM 905', 'NSC 759144', 'SOLIFENACIN [INN]', '(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate', 'Solifenacin [INN:BAN]', '(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate', 'CHEMBL1200803', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,1-azabicyclo(2.2.2)oct-3-yl ester, (R-(R*,S*))-', 'YM905 (free base)', 'NCGC00168778-01', 'solifenacine', 'solifenacinum', 'Solifenacina', '((8r)-1-azabicyclo(2.2.2)octan-8-yl) (1s)-1-phenyl-3,4-dihydro-1h-isoQUINOLINE-2-carboxylate', '[(8R)-1-azabicyclo[2.2.2]octan-8-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'solifenacin-succinate', 'SOLIFENACIN [MI]', 'SOLIFENACIN [VANDF]', 'CHEMBL1734', 'SOLIFENACIN [WHO-DD]', 'SCHEMBL188493', 'GTPL7483', 'SCHEMBL9971260', 'DTXCID8028264', 'G04BD08', 'CHEBI:135530', 'FBOUYBDGKBSUES-VXKWHMMOSA-N', 'HMS3886O15', 'HY-A0034', 'BDBM50344284', 'BDBM50370682', 's5238', 'AKOS015896445', 'CCG-268199', 'CS-8096', 'DB01591', 'NCGC00168778-06', 'NS00098872', 'D08522', 'D95831', 'AB01565949_02', 'EN300-20176688', 'EN300-20343692', '(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate', '[(3r)-1-azabicyclo[2.2.2]octan-3-yl](1s)-1-phenyl-3,4-dihydro-1hisoquinoline-2-carboxylate', '1172613-99-8', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,(3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-', 'Solifenacin succinate', 'DB-001095', 'A16947', '((8R)-1-azabicyclo(2.2.2)octan-8-yl)(1S)-1-phenyl-3,4-dihydro-1h-isoquinoline-2-carboxylate', '180468-39-7', 'Solifenacin (hydrochloride)', 'Solifenacin hydrochloride', 'Solifenacin HCl', 'YM905 hydrochloride', 'DTXSID4046783', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo[2.2.2]oct-3-yl ester, hydrochloride (1:1), (1S)-', '(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate hydrochloride', 'CHEMBL2361425', 'DTXCID2026783', 'HY-I0230', 'Tox21_112639', 'AKOS030241618', 'MS-26754', 'CAS-180468-39-7', 'A925289', 'EN300-19659453', 'EN300-22858780', '(R)-Quinuclidin-3-yl (S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate hydrochloride', '(1S)-3,4-Dihydro-1-phenyl-2(1H)-isoquinolinecarboxylic Acid (3R)-1-Azabicyclo-[2.2.2]oct-3-yl Ester Hydrochloride', 'Solifenacin', 'Solifenacin (hydrochloride)', '180468-39-7']	362.199428	3.700770000000003	positive	mcebio	pluskal_mce_1D2_O12_id
MVWVFYHBGMAFLY-UHFFFAOYSA-N	MVWVFYHBGMAFLY	O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1	O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1	Ziprasidone	['Ziprasidone', '146939-27-7', 'Geodon', 'Zeldox', 'Zipradon', 'ziprasidona', 'ziprasidonum', 'UNII-6UKA5VEJ6X', '6UKA5VEJ6X', 'CP 88059', 'Ziprasidone (INN)', 'DTXSID4023753', 'CHEBI:10119', 'HSDB 7745', '5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindolin-2-one', 'CP-88059', '5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one', 'CHEMBL708', '2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-', '5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one', 'DTXCID403753', 'ziprazidone', 'ZIPRASIDONE [INN]', 'Ziprasidone [INN:BAN]', 'ZIPRASIDONE (MART.)', 'ZIPRASIDONE [MART.]', '5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one', 'Zipradon (TN)', '2H-Indol-2-one, 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2h-indol-2-one', '5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one', 'CAS-146939-27-7', 'NCGC00186050-01', 'CP-88059-27', '5-(2-(4-(1,2-benzothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', 'Ziprasidone- Bio-X', 'Ziprasidone free base', '6-chloro-5-', 'ZIPRASIDONE [MI]', '5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride monohydrate', 'ZIPRASIDONE [HSDB]', 'GTPL59', 'C07568', 'ZIPRASIDONE [VANDF]', 'SCHEMBL28028', 'ZIPRASIDONE [WHO-DD]', 'MLS000759435', 'BIDD:GT0042', 'N05AE04', 'HMS3742M19', 'BVB74558', 'Tox21_112194', 'Tox21_113525', 'BDBM50048803', '5-(2-(4-(1,2-benzisothiazol-3-yl)piperazinyl)ethyl)-6-chlorooxindole', 'AKOS015900383', 'Tox21_112194_1', 'AM90310', 'CS-1071', 'DB00246', 'SDCCGSBI-0633778.P001', '5-(2-(4-(3-benzisothiazolyl)piperazinyl)ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', '5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one', 'NCGC00263539-01', 'NCGC00263539-03', 'NCGC00263539-05', 'NCGC00263539-13', 'AC-23360', 'BZ164575', 'HY-14542', 'SMR000466328', 'NS00004565', 'Z0034', 'Ziprasidone, 1mg/ml in 1,2-Dimethoxyethane', 'VU0286234-2', 'D08687', 'D92803', 'AB00639925-02', 'AB00639925-04', 'AB00639925_05', 'AB00639925_06', 'EN300-7415908', 'A807468', 'A808568', 'L000659', 'Q205517', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one', 'CP88059;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)-ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2H-indole-2-one', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one (Ziprasidone)', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one(Norastemizole)', 'Ziprasidone-[d8]', 'FT-0654208', 'FT-0655916', 'CP 88059;CP-88059;CP88059', '138982-67-9', 'Ziprasidone (hydrochloride monohydrate)', 'Ziprasidone hydrochloride monohydrate', '5-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindolin-2-one hydrochloride hydrate', 'Ziprasidone HCl hydrate', 'ZIPRASIDONE HYDROCHLORIDE HYDRATE', 'Ziprasidone HCl monohydrate', 'Ziprasidone hydrochloride [USAN]', 'CP-88,059-1', '216X081ORU', '5-(2-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-2-indolinone monohydrochloride, monohydrate', 'CP-880591', 'CP-88059-1', 'Geodon (TN)', '2H-Indol-2-one, 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-, monohydrochloride, monohydrate', '5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;hydrate;hydrochloride', 'Ziprasidone hydrochloride hydrate (JAN)', 'CHEBI:32314', 'ZIPRASIDONE HYDROCHLORIDE HYDRATE [JAN]', 'MFCD00921885', 'UNII-216X081ORU', 'CP 88,059-1', '2H-INDOL-2-ONE, 5-(2-(4-(1,2-BENZISOTHIAZOL-3-YL)-1-PIPERAZINYL)ETHYL)-6-CHLORO-1,3-DIHYDRO-, HYDROCHLORIDE, HYDRATE (1:1:1)', '2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-, hydrochloride, hydrate (1:1:1)', 'ziprasidone hydrochloride, monohydrate', 'Ziprasidone hydrochloride [USAN:USP]', 'SCHEMBL122875', 'CHEMBL1375743', 'Ziprasidone hydrochloride (USP)', 'DTXSID00160855', 'BCP29919', 'Tox21_501025', 'AKOS015961662', 'CCG-222329', 'CS-1198', 'LP01025', 'ME-2112', 'NCGC00261710-01', 'ZIPRASIDONE HYDROCHLORIDE [MART.]', 'ZIPRASIDONE HYDROCHLORIDE [VANDF]', 'AS-16359', 'BZ164577', 'HY-17407', 'ZIPRASIDONE HYDROCHLORIDE [USP-RS]', 'ZIPRASIDONE HYDROCHLORIDE [WHO-DD]', 'FT-0600387', 'Ziprasidone hydrochloride monohydrate- Bio-X', 'CP-88059-01', 'D01939', 'T71751', 'ZIPRASIDONE HYDROCHLORIDE [ORANGE BOOK]', 'ZIPRASIDONE HYDROCHLORIDE [USP MONOGRAPH]', 'ZIPRASIDONE HYDROCHLORIDE MONOHYDRATE [MI]', 'J-007206', 'Q27114865', 'ZIPRASIDONE HYDROCHLORIDE MONOHYDRATE [EP MONOGRAPH]', 'Ziprasidone hydrochloride monohydrate, >=98% (HPLC), solid', 'Ziprasidone for system suitability 1, European Pharmacopoeia (EP) Reference Standard', 'Ziprasidone for system suitability 2, European Pharmacopoeia (EP) Reference Standard', 'Ziprasidone Hydrochloride Monohydrate 1.0 mg/ml in Methanol (as anhydrous free base)', 'Ziprasidone hydrochloride monohydrate, European Pharmacopoeia (EP) Reference Standard', 'Ziprasidone hydrochloride, United States Pharmacopeia (USP) Reference Standard', '5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindolin-2-one hydrochloride monohydrate', '5-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindolin-2-onehydrochloridehydrate', '5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one, hydrochloride, hydrate (1:1:1)', 'Ziprasidone Hydrochloride Monohydrate;CP88059; CP-88059; CP 88059; CP-88,059; CP-88,059-01', 'CP 88059 (hydrochloride monohydrate)', 'Ziprasidone', 'Ziprasidone (hydrochloride monohydrate)', '138982-67-9']	412.11246	2.5099400000000003	positive	mcebio	pluskal_mce_1D2_O12_id
BBAWEDCPNXPBQM-GDEBMMAJSA-N	BBAWEDCPNXPBQM	CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	Telaprevir	['Telaprevir', '402957-28-2', 'VX-950', 'Incivek', 'Incivo', 'Telaprevir (VX-950)', 'MP-424', 'VX 950', 'Telavic', 'LY-570310', 'S-Telaprevir', 'MP 424', 'VRT 111950', 'VRT-111950', 'VX950 cpd', 'LY 570310', 'UNII-655M5O3W0U', 'CHEBI:68595', 'HSDB 8125', '655M5O3W0U', 'CHEMBL231813', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide', 'DTXSID40193304', '(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide', 'TELAPREVIR (MART.)', 'TELAPREVIR [MART.]', '(1S,3aR,6aS)-(2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-((1S)-1-((cyclopropylamino)oxoacetyl)butyl)octahydrocyclopenta(c)pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-6-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)-octahydrocyclopenta[c]pyrrole-1-carboxamide', 'Cyclopenta(c)pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-((1S)-1-((cyclopropylamino)oxoacetyl)butyl)octahydro-, (1S,3aR,6aS)-', '569364-34-7', 'Telaprevir [USAN:INN]', 'telaprevirum', 'Incivek(TM)', '(1S,3aR,6aS)-2-((2S)-2-(((2S)-2-cyclohexyl-2-((pyrazin-2-ylcarbonyl)amino)acetyl)amino)-3,3-dimethylbutanoyl)-N-((3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta(c)pyrrole-1-carboxamide', '(1S,3AR,6AS)-2-((2S)-2-(((2S)-CYCLOHEXYL((PYRAZINYLCARBONYL)AMINO)ACETYL)AMINO)-3,3-DIMETHYLBUTANOYL)-N-((1S)-1-((CYCLOPROPYLAMINO)OXOACETYL)BUTYL) OCTAHYDROCYCLOPENTA(C)PYRROLE-1-CARBOXAMIDE', '(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-Cyclohexyl[(pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[(cyclopropylamino)oxoacetyl]butyl] octahydrocyclopenta[c]pyrrole-1-carboxamide', 'Incivek (TN)', 'Incivo (TN)', 'Telaprevir,VX-950', 'TELAPREVIR [MI]', 'TELAPREVIR [INN]', 'TELAPREVIR [JAN]', '(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-1-carboxamide', 'TELAPREVIR [USAN]', 'VX-950 (Telaprevir)', 'TELAPREVIR [VANDF]', 'TELAPREVIR [WHO-DD]', 'SCHEMBL183996', 'Telaprevir (JAN/USAN/INN)', 'GTPL7871', 'TELAPREVIR [ORANGE BOOK]', 'DTXCID10115795', 'EX-A006', 'J05AP02', '(1S,3aR,6aS)-2-', 'BBAWEDCPNXPBQM-GDEBMMAJSA-N', 'AIDS213006', 'AIDS-213006', 'BDBM50326056', 'FD7166', 'MFCD11616089', 's1538', 'VRT111950', 'AKOS005145815', 'CCG-270366', 'CS-0285', 'DB05521', 'NCGC00346545-03', '(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide', 'AS-16995', 'HY-10235', 'WO-00218369', 'D09012', 'EN300-26212550', 'Q408557', 'Q-101417', 'Z2235802141', '(1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((2S)-2-((2S)-2-Cyclohexyl-2-((pyrazin-2-ylcarbonyl)amino)acetylamino)-3,3-dimethylbutanoyl)-N-((3S)-1-cyclopropylamino-1,2-dioxohexan-3-yl)octahydrocyclopenta(c)pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxo-hexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cydopropylamino)-1,2-dioxo-hexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-3-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)-octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-N-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide', '(3S)-3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-(pyrazin-2-ylformamido)acetamido]-3,3-dimethylbutanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-N-cyclopropyl-2-oxohexanamide', '(3S)-3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-[(pyrazin-2-yl)formamido]acetamido]-3,3-dimethylbutanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-N-cyclopropyl-2-oxohexanamide', '2-(2-{2-Cyclohexyl-2-[(pyrazine-2-carbonyl)-amino]-acetylamino}-3,3-dimethyl-butyryl)-octahydro-cyclopenta[c]pyrrole-1-carboxylic acid (1-cyclopropylaminooxalyl-butyl)-amide', 'Telaprevir', 'Telaprevir', '402957-28-2']	679.405732	2.3911900000000035	missing	mcebio	pluskal_mce_1D2_O12_id
JLYBBRAAICDTIS-AYEHCKLZSA-N	JLYBBRAAICDTIS	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C	C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	MOGROL	['MOGROL', '88930-15-8', '(10alpha,24R)-9beta-Methyl-19-norlanosta-5-ene-3beta,11alpha,24,25-tetrol', '(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol', '(1R,3aS,3bS,7S,9aR,9bR,10R,11aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,10H,11H-cyclopenta[a]phenanthrene-7,10-diol', '(23R)-cucurbit-5-ene-3beta,11alpha,23,25-tetraol', 'CHEMBL1829226', 'SCHEMBL12857257', 'CHEBI:138974', 'JLYBBRAAICDTIS-AYEHCKLZSA-N', 'HY-N2312', 'BDBM50537682', 'AKOS030631735', 'CS-6010', 'AC-34411', 'MS-28848', '(24R)-cucurbit-5-ene-3beta,11alpha,24,25-tetraol', '(1S,4R,9beta,11alpha,24R)-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-ene-1,11,24,25-tetrol', 'MOGROL', 'Mogrol', '88930-15-8']	476.38656	5.471400000000007	missing	mcebio	pluskal_mce_1D2_O12_id
NQDJXKOVJZTUJA-UHFFFAOYSA-N	NQDJXKOVJZTUJA	Cc1c2NC(=O)c3c(nccc3)N(C3CC3)c2ncc1	Cc1c2NC(=O)c3c(nccc3)N(C3CC3)c2ncc1	nevirapine	"['nevirapine', '129618-40-2', 'Viramune', 'BI-RG-587', 'Nevirapine anhydrous', 'NVP', ""11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one"", 'BIRG 0587', 'BIRG587', 'Viramune XR', 'BI-RG 587', ""11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one"", 'Nevirapine, anhydrous', ""11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE"", 'Nevirapine teva', 'BIRG-0587', 'NSC 641530', 'BIRG-587', 'CHEMBL57', ""11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one"", ""11-CYCLOPROPYL-4-METHYL-5H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6(11H)-ONE"", 'MFCD00866928', 'NEV', 'NSC-641530', '99DK7FVK1H', ""6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-cyclopropyl-5,11-dihydro-4-methyl-"", 'MLS000084585', 'DTXSID7031797', 'CHEBI:63613', 'NSC641530', 'NCGC00065890-02', 'SMR000048458', 'DTXCID9010787', 'Viramune(TM)', 'Viramune (TN)', '2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one', 'CAS-129618-40-2', 'HSDB 7164', 'Nevirapine & CD4-IgG', 'Nevirapine & PRO 140', 'UNII-99DK7FVK1H', 'Nevirapine (JAN/USP/INN)', 'Nevirapine)', '11-cyclopropyl-4-methyl-5H-dipyrido[[?],[?]][1,4]diazepin-6-one', 'BIRG 587', 'NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE', 'Viramune IR', '1vrt', '2hny', 'Nevirapine,(S)', 'Nevirapine [USAN:USP:INN:BAN]', 'BI-RG-587 & CD4-IgG', ""6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-"", 'Nevirapinum anhydrous', 'Nevirapine (Viramune)', 'Nevirapine (anhydrous)', 'NEVIRAPINE [MI]', 'Opera_ID_934', 'NEVIRAPINE [INN]', 'NEVIRAPINE [JAN]', 'NEVIRAPINE [HSDB]', 'NEVIRAPINE [USAN]', 'NEVIRAPINE [VANDF]', 'NEVIRAPINE [MART.]', 'SCHEMBL3318', 'NEVIRAPINE [WHO-DD]', 'MLS000759409', 'MLS001055309', 'MLS001201730', 'MLS001424058', 'MLS006011423', 'BIDD:GT0326', 'NEVIRAPINE [EMA EPAR]', 'BDBM1434', 'BIRG0587', 'NEVIRAPINE [ORANGE BOOK]', 'GTPL12676', 'NEVIRAPINE [EP MONOGRAPH]', 'NEVIRAPINE [USP IMPURITY]', 'Nevirapine for peak identification', 'HMS2051J09', 'HMS2231O23', 'HMS3264D21', 'HMS3371E03', 'HMS3393J09', 'HMS3655I08', 'HMS3715B10', 'NEVIRAPINE [USP MONOGRAPH]', 'Pharmakon1600-01503842', 'BCP05587', 'Tox21 110982', 'Tox21_110982', 'Tox21_200770', 'AC-643', 'AC1280', 'NSC759902', 'NEVIRAPINE ANHYDROUS [USP-RS]', 'NEVIRAPINE ANHYDROUS [WHO-IP]', 'AKOS005504351', 'Tox21_110982_1', 'AB07544', 'CCG-100939', 'DB00238', 'KS-5019', 'NC00189', 'NSC-759902', 'NCGC00065890-03', 'NCGC00065890-04', 'NCGC00065890-05', 'NCGC00065890-07', 'NCGC00065890-14', 'NCGC00258324-01', ""11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one & PRO 140 (Anti-CCR5 monoclonal antibody)"", '2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one', 'HY-10570', ""N11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e]-[1,4]diazepin-6-one & CD4-immunoadhesin"", 'Nevirapine 100 microg/mL in Acetonitrile', 'SY009679', 'BI-RG 587;NSC 641530;NVP', 'FT-0607215', 'FT-0672686', 'N0922', 'NEVIRAPINUM ANHYDROUS [WHO-IP LATIN]', 'NS00004959', 'S1742', 'SW197569-2', 'C07263', 'D00435', 'EN300-119500', 'AB00393001-13', 'AB00393001-15', 'AB00393001_16', 'AB00393001_17', 'Q263713', 'F2173-0607', 'Z1521553473', 'BI-RG-587; BIRG 0587; BIRG587; HSDB 7164; NSC 641530; NVP', 'Nevirapine (anhydrous), European Pharmacopoeia (EP) Reference Standard', 'Nevirapine anhydrous, United States Pharmacopeia (USP) Reference Standard', 'Nevirapine, Pharmaceutical Secondary Standard; Certified Reference Material', ""11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido-[3,2-b:2',3'-e][1,4]diazepin-6-one"", ""11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b :2',3'-e][1,4 ]diazepin-6-one"", '11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2 ,3 -e][1,4]diazepin-6-one', ""11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2', 3'-e][1,4]diazepin-6-one"", 'Nevirapine for peak identification, European Pharmacopoeia (EP) Reference Standard', '11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2 inverted exclamation mark ,3 inverted exclamation mark -e][1,4]diazepin-6-one', '2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0,3,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one', '2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one', ""11-cyclopropyl-4-methyl-5H-dipyrido[2,3-b:3',2'-e][1,4]diazepin-6-one"", 'ALBB-027264', 'BBL010768', 'STK580320', 'DB-041930', ""6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one, 11-cyclopropyl-5,11-dihydro-4-methyl-"", 'BI-RG 587; NSC 641530; NVP', 'nevirapine', 'Nevirapine', '129618-40-2']"	266.116761	1.39997	positive	mcebio	pluskal_mce_1D2_O12_id
TYEYIJQDNULZJQ-QHCPKHFHSA-N	TYEYIJQDNULZJQ	O=C(CNC(=O)C(COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1	O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1	BRCA1-IN-2	['BRCA1-IN-2', '1622262-55-8', '[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-oxo-3-[[2-oxo-2-(4-phenylbutylamino)ethyl]amino]propyl] dihydrogen phosphate', 'BRCA1-IN II', 'EX-A4403', 'AKOS040732651', 'HY-100862', 'CS-0020530', 'G16040', 'N-(4-Phenylbutyl)-2-[[(2S)-2-[[3-(1H-indole-3-yl)propanoyl]amino]-3-(phosphonooxy)propanoyl]amino]acetamide', 'BRCA1-IN-2', 'BRCA1-IN-2', '1622262-55-8']	544.208686	1.4120600000000008	positive	mcebio	pluskal_mce_1D2_O12_id
HQVZOORKDNCGCK-UHFFFAOYSA-N	HQVZOORKDNCGCK	CC(C)(C)CC(C)(C)c1cc(Cc2c(Cl)cc(Cl)cc2)c(O)cc1	CC(C)(C)CC(C)(C)c1cc(Cc2c(Cl)cc(Cl)cc2)c(O)cc1	clofoctol	['clofoctol', '37693-01-9', 'Octofene', 'Clofoctol [INN]', '2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol', 'alpha-(2,4-Dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol', 'NSC-758389', 'DTXSID5045889', '2-((2,4-Dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)phenol', 'Clofoctol (INN)', 'Phenol, 2-((2,4-dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)-', '704083NI0R', 'NCGC00095016-01', 'Clofoctolum', '2-(2,4-Dichlorobenzyl)-4-(1,1,3,3-tetramethylbutyl)phenol', 'DTXCID3025889', '2-[2,4-Dichlorobenzyl]-4-[1,1,3,3-tetramethylbutyl]phenol', 'Gramplus', '.alpha.-(2,4-Dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol', 'Clofoctolum [INN-Latin]', 'EINECS 253-632-6', 'CAS-37693-01-9', 'BRN 2478182', 'Phenol, 2-[(2,4-dichlorophenyl)methyl]-4-(1,1,3,3-tetramethylbutyl)-', 'UNII-704083NI0R', 'Octofene (TN)', 'Spectrum_001533', 'CLOFOCTOL [MI]', 'Spectrum2_001533', 'Spectrum3_001565', 'Spectrum4_000161', 'Spectrum5_001082', 'CLOFOCTOL [MART.]', 'CLOFOCTOL [WHO-DD]', 'BSPBio_003070', 'KBioGR_000641', 'KBioSS_002013', 'MLS002207309', 'Clofoctol, analytical standard', 'DivK1c_000426', 'SCHEMBL147809', 'SPECTRUM1503206', 'SPBio_001346', 'CHEMBL1476605', 'GTPL12926', 'HMS501F08', 'KBio1_000426', 'KBio2_002013', 'KBio2_004581', 'KBio2_007149', 'KBio3_002570', 'CHEBI:108581', 'NINDS_000426', 'GLXC-25630', 'HMS1922I09', 'Pharmakon1600-01503206', '2-(2,4-dichlorobenzyl)-4-(2,4,4-trimethylpentan-2-yl)phenol', 'HY-B1150', 'Tox21_111389', 'CCG-39311', 'NSC758389', 'AKOS024374914', 'Tox21_111389_1', 'CS-4755', 'DB13237', 'NSC 758389', 'IDI1_000426', 'NCGC00095016-02', 'NCGC00095016-03', 'NCGC00095016-05', 'MS-25826', 'SMR001306814', 'SBI-0051786.P002', 'NS00011739', 'SW220062-1', 'D07244', 'F85246', 'AB00052326_04', 'AB00052326_05', 'SR-01000872766', 'Q3680895', 'SR-01000872766-1', 'BRD-K02900412-001-04-8', 'BRD-K02900412-001-05-5', 'BRD-K02900412-001-07-1', '2-(2,4-Dichlorobenzyl)-4-(1,1,3,3-tetramethylbutyl)phenol #', 'FT-0704662', 'clofoctol', 'Clofoctol', '37693-01-9']	364.136071	6.377060000000006	negative	mcebio	pluskal_mce_1D2_O12_id
QCAWEPFNJXQPAN-UHFFFAOYSA-N	QCAWEPFNJXQPAN	COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C	COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C	Methoxyfenozide	"['Methoxyfenozide', '161050-58-4', ""N'-(tert-Butyl )-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide"", ""N'-tert-Butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide"", 'Intrepid', 'Runner', 'Benzoic acid, 3-methoxy-2-methyl-, 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide', '3-Methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide', ""N-tert-butyl-N'-(3-methoxy-o-toluoyl)-3,5-xylohydrazide"", ""N'-(tert-butyl)-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide"", 'RH-2485', '163442-56-6', 'CHEMBL55772', 'DTXSID3032628', 'CHEBI:38449', '62A22651ZX', 'Methoxyfenozide 10 microg/mL in Acetonitrile', 'RG 102398; RH 112485; RH 2485', 'Methoxyphenozide', 'Intrepid (pesticide)', 'Methoxyfenozide [ISO:ANSI:BSI]', 'RH 2485', 'Prodigy', 'UNII-62A22651ZX', 'HSDB 7936', 'RG 102398', 'RH 112485', 'METHOXYFENOZIDE [MI]', 'SCHEMBL27595', 'METHOXYFENOZIDE [ISO]', 'DTXCID1012628', 'BCP10196', 'Tox21_301100', 'BDBM50128305', 'MFCD03792750', '3-Methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-tert-butylhydrazide', 'AKOS015895784', 'NCGC00163951-01', 'NCGC00163951-02', 'NCGC00163951-03', 'NCGC00255000-01', 'DS-16494', 'DB-241062', 'HY-117386', 'RH-112485', 'CAS-161050-58-4', 'CS-0065614', 'NS00000434', 'A20844', 'C18525', 'C73059', 'Methoxyfenozide, PESTANAL(R), analytical standard', 'J-009776', 'Q15632812', ""N-tert-butyl-N''-(3-methoxy-o-toluoyl)-3,5-xylohydrazide"", ""N''-tert-butyl-N''-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide"", '3-Methoxymethylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide', ""N''-(tert-butyl)-N''-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide"", ""N-(3-methoxy-2-methylbenzoyl)-N'(3,5-dimethylbenzoyl)-N'-tert-butylhydrazine"", ""N-(3-methoxy-2-methylbenzoyl)-N'-(3,5-dimethylbenzoyl)-N'-tert-butylhydrazine"", 'Benzoic acid, 3-methoxy-2-methyl-, 2-(3,5-dimethyl-benzoyl)-2-(1,1-dimethylethyl)hydrazide', 'FT-0631190', 'Methoxyfenozide', 'Methoxyfenozide', '161050-58-4']"	368.209993	3.470200000000003	both	mcebio	pluskal_mce_1D2_O12_id
MAPWYRGGJSHAAU-UHFFFAOYSA-N	MAPWYRGGJSHAAU	Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1	Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1	1,3-Bis(4-Aminophenyl)urea	"['1,3-Bis(4-Aminophenyl)urea', '4550-72-5', 'NSC15364', ""N,N'-Bis(4-aminophenyl)urea"", '1,3-Bis(p-aminophenyl)urea', 'NSC 15364', 'MLS000737784', ""Carbanilide, 4,4'-diamino-"", ""Urea, N,N'-bis(4-aminophenyl)-"", ""Carbanilide,4'-diamino-"", ""4,4'-diaminodiphenylurea"", ""N,N'-Bis[p-aminophenyl]urea"", ""Urea,N'-bis(4-aminophenyl)-"", 'SCHEMBL8772924', 'YSZC2252', 'CHEMBL1564843', ""4,4'-DIAMINO CARBANILID"", 'DTXSID70280079', ""4,4'-DIAMINO CARBANILIDE"", 'HMS2885K10', '1,2-bis(4-bromobenzoyl)hydrazine;', 'AMY41767', 'BCP25515', 'MFCD00797928', 'NSC-15364', '1 pound not3-Bis(4-aminophenyl)urea', 'AKOS023552993', 'AS-40730', 'SMR000528161', 'DB-259167', 'HY-108937', 'CS-0032034', 'A872374', 'A934293', ""2,2'-(Carbonyldiimino)bis[5-aminobenzenesulfonic]acid"", ""4,4'-Diaminocarbanilide"", ""2,2'-(Carbonyldiimino)bis[5-aminobenzenesulfonic] acid"", '1,3-Bis(4-Aminophenyl)urea', 'NSC 15364', '4550-72-5']"	242.116761	0.9725599999999996	positive	mcebio	pluskal_mce_1D2_O13_id
SIKJAQJRHWYJAI-UHFFFAOYSA-N	SIKJAQJRHWYJAI	c1ccc2[nH]ccc2c1	c1ccc2[nH]ccc2c1	indole	['indole', '1H-Indole', '120-72-9', '2,3-Benzopyrrole', 'Indol', '1-Benzazole', 'Ketole', '1-Azaindene', 'Benzopyrrole', '2,3-Benzopyrole', 'Indole (natural)', 'Caswell No. 498B', '1-Benzo(b)pyrrole', 'Indol [German]', 'FEMA No. 2593', 'CCRIS 4421', 'HSDB 599', 'EPA Pesticide Chemical Code 025000', '1H-Benzo[b]pyrrole', 'Benzo[b]pyrrole', 'AI3-01540', 'NSC 1964', 'EINECS 204-420-7', 'MFCD00005607', 'UNII-8724FJW4M5', 'INDOLUM', 'DTXSID0020737', 'CHEBI:16881', '8724FJW4M5', 'NSC-1964', 'CHEMBL15844', 'DTXCID40737', 'Indole 100 microg/mL in Acetonitrile', 'NCGC00167539-01', 'INDOLE (USP-RS)', 'INDOLE [USP-RS]', 'IND', 'CAS-120-72-9', 'benzazole', 'mono-indole', '1-H-indole', 'Indole, 7', 'Indole (8CI)', 'Indole (white flake)', 'Indole, 98%', '1H-Indole (9CI)', 'INDOLUM [HPUS]', 'INDOLE [FHFI]', 'INDOLE [HSDB]', 'INDOLE [FCC]', 'INDOLE [MI]', 'Indole, >=99%', 'SCHEMBL698', 'bmse000097', 'Indole, analytical standard', 'Indole, >=99%, FG', 'WLN: T56 BMJ', 'BIDD:GT0304', 'SCHEMBL940818', 'INDOLE   BENZO-PYRROLE', 'SCHEMBL1921769', 'SCHEMBL9559244', 'AMY3411', 'NSC1964', '185l', 'BCP27232', 'STR01201', 'Tox21_112536', 'Tox21_201677', 'Tox21_302937', 'BBL011739', 'BDBM50094702', 's6358', 'STL163380', 'Indole, 3-Benzopyrrole, 1-benzazole', 'AKOS000119629', 'Tox21_112536_1', 'AT36838', 'CG-0501', 'CS-W001132', 'DB04532', 'HY-W001132', 'Indole, puriss., >=98.5% (GC)', 'NCGC00167539-02', 'NCGC00167539-03', 'NCGC00256348-01', 'NCGC00259226-01', 'BP-10563', 'DS-011308', 'I0021', 'NS00010849', 'EN300-18285', 'C00463', 'I-0800', 'I-0810', 'Q319541', 'SR-01000944736', 'SR-01000944736-1', 'Z57833933', 'F2190-0647', 'InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9', '82451-55-6', 'FT-0627211', 'indole', 'Indole', '120-72-9']	117.057849	1.73948	missing	mcebio	pluskal_mce_1D2_O13_id
OKCJNSDIVCXYAL-UHFFFAOYSA-N	OKCJNSDIVCXYAL	O=C(NC1Cc2ccccc2C1)c1cc2c(cc1)OC(F)(F)O2	O=C(NC1Cc2ccccc2C1)c1cc2c(cc1)OC(F)(F)O2	AVE3085	['AVE3085', 'AVE-3085', 'UNII-GWD67BMF7L', '450348-85-3', 'GWD67BMF7L', 'AVE 3085', '1,3-Bezodioxole-5-carboxamide, N-(2,3-dihydro-1H-inden-2-yl)-2,2-difluoro-', 'OKCJNSDIVCXYAL-UHFFFAOYSA-N', 'SCHEMBL611278', 'AKOS040741187', 'CS-6747', 'HY-19504', 'MS-24681', 'AB00019844-01', 'Z2273249951', '2,2-DIFLUORO-N-INDAN-2-YL-1,3-BENZODIOXOLE-5-CARBOXAMIDE', '1,3-BENZODIOXOLE-5-CARBOXAMIDE, N-(2,3-DIHYDRO-1H-INDEN-2-YL)-2,2-DIFLUORO-', 'AVE3085', 'AVE3085', '450348-85-3']	317.08635	1.81635	both	mcebio	pluskal_mce_1D2_O13_id
RHXHGRAEPCAFML-UHFFFAOYSA-N	RHXHGRAEPCAFML	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	Ribociclib	['Ribociclib', '1211441-98-3', 'LEE011', 'LEE-011', 'Ribociclib (LEE011)', 'LEE 011', '7-cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'Kisqali', 'LEE011A', 'UNII-TK8ERE8P56', 'TK8ERE8P56', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'LEE-011A', 'example 74 (US8962630)', 'example 74 [US8962630]', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo [2,3-d]pyrimidine-6-carboxylic acid dimethylamide', '7-Cyclopentyl-N,N-dimethyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7-Cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7H-PYRROLO(2,3-D)PYRIMIDINE-6-CARBOXAMIDE, 7-CYCLOPENTYL-N,N-DIMETHYL-2-((5-(1-PIPERAZINYL)-2-PYRIDINYL)AMINO)-', 'Ribociclib [INN]', 'Ribociclib, LEE011', 'Ribociclib [USAN:INN]', 'ribociclibum', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo(2,3-d)pyrimidine-6-carboxamide', 'RIBOCICLIB [MI]', 'Ribociclib (USAN/INN)', 'RIBOCICLIB [USAN]', 'NVP-LEE011', 'RIBOCICLIB [WHO-DD]', 'SCHEMBL302310', 'GTPL7383', 'CHEMBL3545110', 'EX-A304', 'L01XE42', 'RHXHGRAEPCAFML-UHFFFAOYSA-N', 'BDBM148264', 'DTXSID201021027', 'HMS3653N03', 'HMS3673I19', 'HMS3748M05', 'AMY16792', 'BCP08804', 'MFCD27976795', 'NSC778909', 'NSC794613', 'NSC800867', 's7440', 'AKOS025404915', 'AKOS032949987', 'CCG-269070', 'CS-1750', 'DB11730', 'NSC-778909', 'NSC-794613', 'NSC-800867', 'SB18480', 'NCGC00386317-10', 'NCGC00386317-11', '7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'AC-30029', 'AS-10159', 'HY-15777', 'LEE-011; LEE 011;LEE011', 'NS00072964', 'SW220101-1', 'D10883', 'EN300-7409093', 'US8962630, 74', 'A858033', 'J-690066', 'Q27088552', '6-(1H-Indazol-6-yl)-N-[4-(4-morpholinyl)phenyl]-Imidazo[1,2-a]pyrazin-8-amine', '6ZZ', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide', 'Ribociclib-[d6]', 'DA-35904', 'FT-0700117', '1374639-75-4', 'Ribociclib succinate', 'LEE011 succinate', 'LEE-011 succinate', 'LEE011-BBA', 'Ribociclib succinate [USAN]', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide succinate', 'LEE-011-BBA', 'BG7HLX2919', 'butanedioic acid;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'Ribociclib succinate (USAN)', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide; butanedioic acid', 'UNII-BG7HLX2919', 'Birociclib', 'Kisqali (TN)', 'LEE011 (succinate)', 'BIROCICLIB [WHO-DD]', 'SCHEMBL2684999', 'CHEMBL3707266', 'RIBOCICLIB SUCCINATE [MI]', 'DTXSID301027923', 'AMY25508', 'BCP12715', 'EX-A1586', 'ZEC63975', 'LEE011 succinateLEE011 succinate', 'HY-15777B', 's5188', 'RIBOCICLIB SUCCINATE [WHO-DD]', 'SB18482', 'AC-30654', 'AS-75241', 'RIBOCICLIB SUCCINATE [ORANGE BOOK]', 'D10979', 'LEE-011 succinate salt, Ribociclib succinate salt', 'J-007026', 'Q27274660', 'KISQALI FEMARA CO-PACK COMPONENT RIBOCICLIB SUCCINATE', 'RIBOCICLIB SUCCINATE COMPONENT OF KISQALI FEMARA CO-PACK', 'Ribociclib', 'Ribociclib succinate', '1374639-75-4']	434.254258	1.1714400000000007	positive	mcebio	pluskal_mce_1D2_O13_id
OAUREGNZECGNQS-IBGZPJMESA-N	OAUREGNZECGNQS	CC(C)=CCc1cc2c(cc1O)OC(c1ccc(O)cc1)CC2=O	CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O	Bavachin	['Bavachin', '19879-32-4', '(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one', '4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)-', 'CORYFOLIN', 'CHEMBL469444', 'SCHEMBL4223610', 'HY-N0233', 'MFCD11617359', 'NSC808860', 's5469', 'AKOS032962062', 'CCG-267746', 'CS-6113', 'NSC-808860', 'AC-34020', 'AS-75959', 'A879959', '7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one', '(2S)-7-HYDROXY-2-(4-HYDROXYPHENYL)-6-(3-METHYLBUT-2-EN-1-YL)-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE', 'Corylifolin', '(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one', 'Bavachin', 'Bavachin', '19879-32-4']	324.136159	2.7616400000000008	both	mcebio	pluskal_mce_1D2_O13_id
WBYWAXJHAXSJNI-VOTSOKGWSA-N	WBYWAXJHAXSJNI	O=C(O)C=Cc1ccccc1	O=C(O)/C=C/c1ccccc1	CINNAMIC ACID	['CINNAMIC ACID', 'TRANS-CINNAMIC ACID', '140-10-3', '621-82-9', '3-Phenylacrylic acid', '(E)-Cinnamic acid', 'trans-3-Phenylacrylic acid', '(E)-3-phenylprop-2-enoic acid', 'Phenylacrylic acid', 'Zimtsaeure', 'E-Cinnamic Acid', '3-Phenylpropenoic acid', 'trans-Cinnamate', '2-Propenoic acid, 3-phenyl-, (2E)-', '(2E)-3-phenylprop-2-enoic acid', '3-phenylprop-2-enoic acid', 'Cinnamic acid, (E)-', 'trans-beta-Carboxystyrene', '(2E)-3-Phenyl-2-propenoic acid', 'beta-Phenylacrylic acid', 'Cinnamylic acid', '(E)-cinnamate', 'Benzeneacrylic acid', 'trans-3-Phenyl-2-propenoic acid', '3-Phenyl-2-propenoic acid', 'Benzenepropenoic acid', 'FEMA No. 2288', 'CCRIS 3190', '2-Propenoic acid, 3-phenyl-, (E)-', '(E)-3-Phenyl-2-propenoic acid', 't-Cinnamic acid', 'EINECS 205-398-1', 'MFCD00004369', 'NSC 44010', 'Benzylideneacetic acid', 'UNII-U14A832J8D', 'BRN 1905952', 'CINNAMIC ACIDUM', 'AI3-23709', 'Cinnamic acid, trans-', 'Kyselina skoricove', 'PhCH=CHCO2H', 'Acidum cinnamylicum', 'U14A832J8D', '(2E)-2-Phenyl-2-propenoic acid', 'PHENYLETHYLENECARBOXYLIC ACID', 'NSC-9189', 'NSC-44010', 'Cinnamic acid(only trans)', 'NSC-623441', 'Heparin, lithium salt', '(2E)-3-phenylacrylic acid', 'CHEMBL27246', 'Cinnamic acid (natural)', 'DTXSID5022489', 'CHEBI:27386', 'CHEBI:35697', 'NSC 9189', 'cinnamate', '4-09-00-02002 (Beilstein Handbook Reference)', 'NCGC00165979-01', '352431-48-2', 'EINECS 210-708-3', 'BRN 0507757', 'AI3-00891', 'CINNAMIC ACID (MART.)', 'CINNAMIC ACID [MART.]', 'DTXCID002489', 'CINNAMIC ACID (USP-RS)', 'CINNAMIC ACID [USP-RS]', '(E)-3-phenylprop-2-enoate', 'CAS-140-10-3', '.beta.-Phenylacrylic acid', '343338-31-8', '(E)-3-Phenylacrylic acid', 'DTXSID40110056', 'trans-Zimtsaeure', 'NSC 623441', 'trans cinnamic acid', 'cinnamic acid, (trans)-(E)-isomer', '5-Thiazolamine?HCl', 'Cinnamic acid, E-', 'Cinnamic Acid Natural', 'Cinnamic Acid1511', 'trans-b-Carboxystyrene', 'Cinnamicacid(onlytrans)', 'trans-3-Phenylacrylate', '(E)-3-Phenylacrylate', 'E-3-phenylpropenoic acid', 'Trans-Cinnamic Acid,(S)', 'bmse000124', 'CINNAMIC ACID [MI]', 'SCHEMBL1332', 'trans-.beta.-Carboxystyrene', 'trans-Cinnamic acid, 97%', 'trans-Cinnamic acid, 99%', 'WLN: QV1U1R', '(E)-3-phenyl-acrylic acid', '3-phenyl-2E-propenoic acid', 'CINNAMIC ACID [FCC]', 'Zimtsaeure | trans-Cinnamate', 'CINNAMIC ACID [FHFI]', 'CINNAMIC ACID [INCI]', 'trans-3-Phenyl-2-propenoate', 'BIDD:ER0586', 'tert-.beta.-Phenylacrylic acid', 'trans-Cinnamic acid, >=99%', '(2E)-2-Phenyl-2-propenoate', '(2E)-3-Phenyl-2-propenoate', 'GTPL3203', 'CINNAMIC ACID [WHO-DD]', 'DTXCID9065316', 'BDBM16430', 'HY-N0610A', 'NSC9189', 'NSC44010', 'STR00363', 'trans-Cinnamic acid, >=99%, FG', 'Tox21_112279', 'Tox21_302137', 'BBL036895', 'NSC623441', 's3677', 'STK286093', 'AKOS000118871', 'CCG-214473', 'CS-W020005', 'trans-Cinnamic acid, analytical standard', 'NCGC00165979-04', 'NCGC00165979-06', 'NCGC00255114-01', '1ST40140', 'AC-34658', 'AS-75479', 'BP-20203', '3-Phenylacrylic acid; -Phenylacrylic acid', 'DB-003797', 'DB-215130', 'C3412', 'NS00001286', 'EN300-19599', 'trans-Cinnamic acid, purum, >=99.0% (T)', 'C00423', 'D70605', 'EN300-306004', 'AB00374254-03', 'trans-cinnamic acid (trans-3-phenylacrylic acid)', 'trans-Cinnamic Acid [Matrix for MALDI-TOF/MS]', 'A833631', 'Q164785', 'SR-05000002380', 'trans-Cinnamic acid, natural, >=99%, FCC, FG', 'Q-100150', 'SR-05000002380-1', 'W-105037', 'F2191-0134', 'trans-Cinnamic Acid Zone Refined (number of passes:40)', 'trans-Cinnamic acid; Phenylacrylic acid;Cinnamylic acid', 'Z104474406', '1BE36587-A165-4142-9340-18FFE3E03426', 'CINNAMIC ACID (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]', 'Cinnamic acid, United States Pharmacopeia (USP) Reference Standard', 'TRANS-CINNAMIC ACID (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]', 'InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6', 'TRANS-CINNAMIC-D5 ACID', 'b-Phenylacrylic acid', 'A14569', 'CINNAMIC ACID', 'trans-Cinnamic acid', '140-10-3']	148.052429	1.72969	missing	mcebio	pluskal_mce_1D2_O13_id
MWTBKTRZPHJQLH-UHFFFAOYSA-N	MWTBKTRZPHJQLH	CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1	CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1	Alcaftadine	['Alcaftadine', '147084-10-4', 'Lastacaft', 'R89674', 'R-89674', 'alcaftadina', 'alcaftadinum', 'R 89674', 'UNII-7Z8O94ECSX', '7Z8O94ECSX', 'CHEBI:71023', '1794775-80-6', 'ALCAFTADINE (MART.)', 'ALCAFTADINE [MART.]', '11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde', 'Lastacaft (TN)', '11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[d]imidazo[1,2-a]azepine-3-carbaldehyde', '11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carbaldehyde', '2-(1-Methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0(3,7)]tetradeca- 1(14),3,5,10,12-pentaene-6-carbaldehyde', '4-(1-METHYL-PIPERIDIN-4-YLIDENE)-9,10-DIHYDRO-4H-3,10A-DIAZA-BENZO(F)AZULENE-1-CARBALDEHYDE', '5H-IMIDAZO(2,1-B)(3)BENZAZEPINE-3-CARBOXALDEHYDE, 6,11-DIHYDRO-11-(1-METHYL-4-PIPERIDINYLIDENE)-', 'Alcaftadine [USAN:INN]', '11-(1-METHYLPIPERIDIN-4-YLIDENE)-6,11-DIHYDRO-5H-IMIDAZOLO(2,1-B)(3)BENZAZEPINE-3-CARBALDEHYDE', '11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-imidazolo[2,1-b][3]benzazepine-3-carbaldehyde', '5H-Imidazo[2,1-b][3]benzazepine-3-carboxaldehyde, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-', 'ALCAFTADINE [INN]', 'ALCAFTADINE [JAN]', 'ALCAFTADINE [USAN]', 'ALCAFTADINE [VANDF]', 'ALCAFTADINE [WHO-DD]', 'Alcaftadine (JAN/USAN/INN)', 'GTPL7587', 'SCHEMBL1602418', 'CHEMBL1201747', 'Alcaftadine, >=98% (HPLC)', 'ALCAFTADINE [ORANGE BOOK]', 'DTXSID80598455', 'S01GX11', 'MWTBKTRZPHJQLH-UHFFFAOYSA-N', 'HMS3885B12', 'BCP04261', 'MFCD09954106', 's4625', 'AKOS025402002', 'AM84429', 'BCP9000269', 'CCG-267551', 'DB06766', 'NCGC00390732-04', '5H-Imidazo[2,1-b][3]benzazepine-3-carboxaldehyde,6,11-dihydro-11-(1-methyl-4-piperidinylidene)-', 'AC-28019', 'AS-56303', 'HY-17039', 'BCP0726000082', 'NS00070524', 'D06552', 'EN300-18738255', 'Q4712900', '11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,3-b][3]benzazepine-3-carbaldehyde', '2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0,3,7]tetradeca-1(10),3,5,11,13-pentaene-6-carbaldehyde', '2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carbaldehyde', '5H-Imidazo(2,1-b)(3)benzazepine-3-carboxaldehyde, 6,11-dihydro-11-(1-methyl-4- piperidinylidene)-', '(Unlabelled)Alcaftadine-13C-D3', 'DB-063693', 'FT-0661472', 'A16393', 'Alcaftadine', 'Alcaftadine', '147084-10-4']	307.168462	2.560360000000001	positive	mcebio	pluskal_mce_1D2_O13_id
GQYIWUVLTXOXAJ-UHFFFAOYSA-N	GQYIWUVLTXOXAJ	O=NN(CCCl)C(=O)NC1CCCCC1	O=NN(CCCl)C(=O)NC1CCCCC1	lomustine	"['lomustine', '13010-47-4', '1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea', 'CCNU', 'Belustine', 'CeeNU', 'Cecenu', 'CINU', 'Chloroethylcyclohexylnitrosourea', ""Urea, N-(2-chloroethyl)-N'-cyclohexyl-N-nitroso-"", 'Lomustinum', 'Lomustina', 'Gleostine', 'Lomustinum [INN-Latin]', 'Lomustina [INN-Spanish]', ""N-(2-Chloroethyl)-N'-cyclohexyl-N-nitrosourea"", 'Cyclohexyl chloroethyl nitrosourea', '1-(2-Chloroethyl)-3-cyclohexylnitrosourea', 'SRI 2200', 'NSC 79037', 'NSC-79037', 'ICIG 1109', 'NCI-C04740', '(Chloro-2-ethyl)-1-cyclohexyl-3-nitrosourea', 'RB 1509', 'NSC79037', '(Cloro-2-etil)-1-cicloesil-3-nitrosourea', 'CCRIS 860', 'CHEBI:6520', 'CCN-U', 'HSDB 6519', '1-Nitrosourea, 1-(2-chloroethyl)-3-cyclohexyl-', 'Urea, 1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-', 'UNII-7BRF0Z81KG', 'EINECS 235-859-2', '7BRF0Z81KG', 'Lomustine (CeeNU)', 'BRN 2125058', 'DTXSID2023222', 'AI3-52779', 'DTXCID103222', 'CCNU; NSC 79037', '3-(2-chloroethyl)-1-cyclohexyl-3-nitrosourea', '1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea', 'MFCD00012392', 'NCGC00167466-01', 'Lomustinum (INN-Latin)', 'Lomustina (INN-Spanish)', 'LOMUSTINE (MART.)', 'LOMUSTINE [MART.]', 'LOMUSTINE (USP-RS)', 'LOMUSTINE [USP-RS]', 'LOMUSTINE (EP MONOGRAPH)', 'LOMUSTINE [EP MONOGRAPH]', 'LOMUSTINE (USP MONOGRAPH)', 'LOMUSTINE [USP MONOGRAPH]', 'CAS-13010-47-4', 'CCNU [Chloroethyl nitrosoureas]', 'SR-05000001497', '(Cloro-2-etil)-1-cicloesil-3-nitrosourea [Italian]', 'Lomeblastin', 'Belustin', 'Lucostin', 'Lucostine', '1-(2-CHLOROETHYL)-3-CYCLOHEXYL-1-NITROSOUREA (IARC)', '1-(2-CHLOROETHYL)-3-CYCLOHEXYL-1-NITROSOUREA [IARC]', 'Lomustine [USAN:INN:BAN]', 'Prava', 'Gleostine (TN)', 'Lomustine- Bio-X', 'Lomustine, >=98%', 'Lomustine (USP/INN)', 'LOMUSTINE [INN]', 'LOMUSTINE [MI]', 'LOMUSTINE [HSDB]', 'LOMUSTINE [USAN]', 'LOMUSTINE [VANDF]', '1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea [Chloroethyl nitrosoureas]', 'CHEMBL514', 'NCIMech_000220', 'LOMUSTINE [WHO-DD]', 'SCHEMBL3995', 'WLN: L6TJ AMVNNO&2G', 'chloroethylcyclo-hexylnitrosourea', 'GTPL7214', 'LOMUSTINE [ORANGE BOOK]', 'L01AD02', 'GQYIWUVLTXOXAJ-UHFFFAOYSA-N', 'HMS2090A17', 'HMS3655I16', 'Pharmakon1600-01502301', 'BCP06551', 'Tox21_112470', 'BDBM50247919', 'NSC759635', 's1840', 'AKOS005766022', 'Tox21_112470_1', 'AC-8062', 'CCG-213022', 'CS-1461', 'DB01206', 'DS-1269', 'NSC-759635', 'RB-1509', 'NCGC00167466-02', 'NCGC00167466-03', 'BL164634', 'HY-13669', 'NCI60_041743', 'WR-139017', 'AM20070540', 'FT-0627972', 'L0251', 'NS00003479', 'SW220040-1', 'C07079', 'D00363', 'EN300-118685', 'AB00173884-02', 'AB00173884-03', 'AB00173884-04', 'AB00173884_05', 'AB00173884_06', 'A806019', 'Q415378', 'SR-05000001497-1', 'SR-05000001497-3', 'Urea, 1-(2-chloroethyl)-3-cyclohexyl)-1-nitroso-', 'W-108355', 'Lomustine, European Pharmacopoeia (EP) Reference Standard', 'Lomustine, United States Pharmacopeia (USP) Reference Standard', '1-(2-Chloroethyl)-1-[(cyclohexylamino)carbonyl]-2-oxohydrazine #', '2-chloro-N-(cyclohexyl-C-hydroxycarbonimidoyl)-N-nitrosoethan-1-amine', '1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea13010-47-4NCI60_0417431-(2-Chloroethyl)-3-cyclohexylnitrosourea1-Nitrosourea, 1-(2-chloroethyl)-3-cyclohexyl-Be', 'DB-017097', 'lomustine', 'Lomustine', '13010-47-4']"	233.093104	2.250900000000001	missing	mcebio	pluskal_mce_1D2_O13_id
HOOSGZJRQIVJSZ-UHFFFAOYSA-N	HOOSGZJRQIVJSZ	C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2	C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2	clidinium	['clidinium', '7020-55-5', 'N-Methyl quinuclidinyl benzilate', 'Clidinium ion', 'Clidinium cation', '3-hydroxy-1-methylquinuclidinium benzilate ester', '(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate', 'BO76JF850N', '3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane', '3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane', '[3H]clidinium', 'UNII-BO76JF850N', '(-)MQNB', '(1-methyl-1-azoniabicyclo[2.2.2]octan-8-yl) 2-hydroxy-2,2-di(phenyl)acetate', '3-Hydroxy-1-methylquinuclidinium benzilate (ester)', 'Quinuclidinium, 3-hydroxy-1-methyl-, benzilate (ester)', 'Benzilic acid, ester with 3-hydroxy-1-methylquinuclidinium', 'Spectrum_000156', '[3H](-)N-methyl-3-quinuclidinyl benzilate', 'Prestwick0_000822', 'Prestwick1_000822', 'Prestwick2_000822', 'Prestwick3_000822', 'Spectrum2_000124', 'Spectrum3_000354', 'Spectrum4_000291', 'Spectrum5_001529', 'CLIDINIUM [VANDF]', 'CHEMBL620', 'CLIDINIUM [WHO-DD]', 'BSPBio_000743', 'BSPBio_002047', 'GTPL351', 'GTPL366', 'KBioGR_000842', 'KBioSS_000636', 'DivK1c_000698', 'SPBio_000168', 'SPBio_002664', 'BPBio1_000819', 'CHEBI:3743', 'DTXSID6045379', 'SCHEMBL14095206', 'CHEBI:95170', 'KBio1_000698', 'KBio2_000636', 'KBio2_003204', 'KBio2_005772', 'KBio3_001267', 'NINDS_000698', '1-Azoniabicyclo(2.2.2)octane, 3-((hydroxydiphenylacetyl)oxy)-1-methyl-', 'DB00771', 'IDI1_000698', 'NCGC00018171-02', 'SBI-0051315.P003', 'AB00053797', 'NS00009944', 'C07853', 'AB00053797_15', 'L001027', 'Q5132472', 'BRD-A46066006-004-15-0', '(1-methylquinuclidin-1-ium-3-yl) 2-hydroxy-2,2-diphenyl-acetate', '3-(2-hydroxy-2,2-diphenylacetoxy)-1-methyl-1-azoniabicyclo[2.2.2]octane', '1-Azoniabicyclo[2.2.2]octane, 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-', '2-hydroxy-2,2-diphenylacetic acid (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester', '1-Azoniabicyclo[2.2.2]octane, 3-[(hydroxydiphenylacetyl)oxy]-1-methyl-, bromide', '1-Azoniabicyclo[2.2.2]octane,3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-', '3485-62-9', 'Clidinium (bromide)', 'CLIDINIUM BROMIDE', 'Quarzan', 'Ro 2-3773', '3-Hydroxy-1-methylquinuclidinium bromide benzilate', 'Clidinii bromidum', 'Bromuro de clidinio', 'Bromure de clidinium', 'Quinuclidinol methylbromide, benzilate', '1-Methyl-3-(benziloyloxy)quinuclidinium bromide', '3-(Benziloyloxy)-1-methylquinuclidinium bromide', 'NSC-756686', '91ZQW5JF1Z', '(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide', 'MLS000028560', 'DTXSID7022835', '3-(2,2-Diphenyl-2-hydroxyethanoyloxy)-quinuclidinium bromide', 'Ro-23773', '(+-)-3-Hydroxy-1-methylquinuclidinium bromide benzilate', 'Ro-2-3773', '1-Azoniabicyclo[2.2.2]octane, 3-[(hydroxydiphenylacetyl)oxy]-1-methyl-,bromide', 'DTXCID702835', '1-Azoniabicyclo(2.2.2)octane, 3-((hydroxydiphenylacetyl)oxy)-1-methyl-, bromide', '3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane bromide', 'SMR000058806', 'Clidinii bromidum [INN-Latin]', 'Bromure de clidinium [INN-French]', 'Bromuro de clidinio [INN-Spanish]', 'SR-01000000078', 'EINECS 222-471-3', 'UNII-91ZQW5JF1Z', 'Clidiniumbromide', 'Prestwick_71', '1-Methyl-3-benzil-oxyloxy-quinuclidinium bromide', 'Quarzan (TN)', 'Quinuclidinium, 3-hydroxy-1-methyl-, bromide, benzilate', 'Clidinium bromide [USAN:USP:INN:BAN]', 'Opera_ID_114', 'NCGC00016630-01', 'CAS-3485-62-9', 'SCHEMBL99017', 'SCHEMBL99018', 'MLS001148169', 'MLS002222158', 'Clidinium bromide (USP/INN)', 'SPECTRUM1500192', 'REGID_for_CID_19004', 'CLIDINIUM BROMIDE [MI]', 'CHEBI:3744', 'CLIDINIUM BROMIDE [INN]', 'CHEMBL1200950', 'CLIDINIUM BROMIDE [USAN]', 'HMS502C20', 'CLIDINIUM BROMIDE [VANDF]', 'CLIDINIUM BROMIDE [MART.]', 'HMS1570F05', 'HMS1920O15', 'HMS2091E22', 'HMS2097F05', 'HMS2230L12', 'HMS3370H21', 'HMS3714F05', 'HMS3886O06', 'Pharmakon1600-01500192', 'CLIDINIUM BROMIDE [USP-RS]', 'CLIDINIUM BROMIDE [WHO-DD]', 'HY-B1132', 'Tox21_110535', 'CCG-38925', 'NSC756686', 'AKOS015895118', 'Tox21_110535_1', 'CLIDINIUM BROMIDE [ORANGE BOOK]', 'CS-4737', 'KS-1295', 'NSC 756686', '(1-methyl-1-azoniabicyclo[2.2.2]octan-8-yl) 2-hydroxy-2,2-diphenylacetate bromide', '1-Azoniabicyclo(2.2.2)octane, 3-((hydroxydiphenylacetyl)oxy)-1-methyl-, bromide, (+-)-', 'CLIDINIUM BROMIDE [USP IMPURITY]', 'CLIDINIUM BROMIDE [USP MONOGRAPH]', 'NCGC00018171-06', 'NCGC00094625-01', 'NCGC00094625-02', 'NCGC00094625-03', 'NCGC00094625-04', 'SMR000058806CLIDINIUM BROMIDE', 'AC-13157', 'DB-048690', 'FT-0634879', 'D00716', 'D82064', 'A822441', 'J-019784', 'SR-01000000078-2', 'SR-01000000078-4', 'Q27106183', '3-(2-Hydroxy-2,2-diphenylacetoxy)-1-methylquinuclidin-1-iumbromide', '3-(2-Hydroxy-2,2-diphenylacetoxy)-1-methylquinuclidin-1-ium bromide', '(1-methyl-1-azoniabicy-clo[2.2.2]oct-8-yl) 2-hydroxy-2,2-diphenyl-acetate bro-mide', '(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-oxidanyl-2,2-diphenyl-ethanoate bromide', '3-(2-hydroxy-2,2-diphenylacetoxy)-1-methyl-1-azoniabicyclo[2.2.2]octane bromide', '1-AZONIABICYCLO(2.2.2)OCTANE, 3-((2-HYDROXY-2,2-DIPHENYLACETYL)OXY)-1-METHYL-, BROMIDE (1:1)', '2-hydroxy-2,2-diphenylacetic acid (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester bromide', 'clidinium', 'Clidinium (bromide)', '3485-62-9']	352.19072	2.5950800000000003	positive	mcebio	pluskal_mce_1D2_O13_id
NAACPBBQTFFYQB-LJAITQKLSA-N	NAACPBBQTFFYQB	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1	Cholesteryl linoleate	['Cholesteryl linoleate', 'Cholesterol Linoleate', '604-33-1', '18:2 Cholesteryl ester', 'CE(18:2)', 'CE(18:2(9Z,12Z))', 'Cholesterol, linoleate', 'Cholest-5-en-3beta-yl (Z,Z)-octadeca-9,12-dienoate', '(Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoate', 'MFCD00003644', 'cholesteryl (9Z,12Z-octadecadienoate)', '75427237HI', 'cholest-5-en-3beta-yl (9Z,12Z-octadecadienoate)', '(3beta)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate', '(3beta)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate', 'CE 18:2', '3beta-Hydroxy-5-cholestene 3-linoleate', 'EINECS 210-065-9', 'NSC 18183', 'Cholesteryl octadecadienoate', 'SCHEMBL134101', 'CHEBI:41509', '5-Cholesten-3beta-ol 3-linoleate', 'UNII-75427237HI', 'LMST01020008', 's3350', 'AKOS025310952', 'cholesteryl (9Z,12Z)-octadecadienoate', 'CS-W011413', 'DB02092', 'HY-W010697', 'LINOLEIC ACID, CHOLESTERYL ESTER', 'AS-57553', '3(beta)-Hydroxy-5-cholestene 3-linoleate', 'NS00044073', 'D95353', 'W-105253', 'Q28487689', '(Z,Z)-(3beta)-Cholest-5-en-3-ol, 9,12-octadecadienoate', '(3beta)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate', 'Cholest-5-en-3-ol (3beta)-, 9,12-octadecadienoate, (Z,Z)-', 'Cholesteryl linoleate, >=98% (HPLC; detection at 205 nm)', 'CHOLEST-5-EN-3.BETA.-YL (Z,Z)-OCTADECA-9,12-DIENOATE', 'Cholest-5-en-3-ol (3beta)-, 3-((9Z,12Z)-9,12-octadecadienoate)', '(3alpha,8alpha,17alpha)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate', 'Linoleic Acid Cholesterol Ester', 'Linoleic Acid cholesteryl ester', 'Cholesteryl linoleate', 'Cholesteryl linoleate', '604-33-1']	648.584532	13.753099999999971	missing	mcebio	pluskal_mce_1D2_O13_id
WFJIVOKAWHGMBH-UHFFFAOYSA-N	WFJIVOKAWHGMBH	CCCCCCc1c(O)cc(O)cc1	CCCCCCc1c(O)cc(O)cc1	hexylresorcinol	"['hexylresorcinol', '4-Hexylresorcinol', '136-77-6', '4-hexylbenzene-1,3-diol', '4-Hexyl-1,3-benzenediol', 'p-Hexylresorcinol', '4-n-Hexylresorcinol', 'Antascarin', 'Ascaricid', 'Ascarinol', 'Oxana', 'Adrover', 'Caprokol', 'Hidesol', 'Crystoids', '1,3-Benzenediol, 4-hexyl-', 'Prensol', '4-Hexylresorcine', 'Sucrets', 'Gelovermin', 'Hexylresorcin', '4-Hexyl-1,3-dihydroxybenzene', 'Ascaryl', '4-(1-Hexyl)resorcinol', 'Cystoids anthelmintic', 'Mycoderm', '1,3-Dihydroxy-4-hexylbenzene', 'Worm-agen', 'Resorcinol, 4-hexyl-', '1,3-Dihydroxy-4-n-hexylbenzene', 'EverFresh', 'NCI-C55787', 'ST-37', 'S.T. 37', 'NSC 1570', 'R9QTB5E82N', 'MFCD00002284', 'INS NO.586', 'INS-586', 'NSC1570', ""1-(2',4'-Dihydroxyphenyl)hexane"", 'CHEMBL443605', 'DTXSID1020699', 'E-586', 'NCGC00091208-04', 'Hexylresorzin', 'Hexylresorcinolum', 'DTXCID10699', 'HEXYLRESORCINOL (MART.)', 'HEXYLRESORCINOL [MART.]', 'HEXYLRESORCINOL (USP-RS)', 'HEXYLRESORCINOL [USP-RS]', 'Hexylresorcin [German]', 'Kopnol', 'HEXYLRESORCINOL (EP IMPURITY)', 'HEXYLRESORCINOL [EP IMPURITY]', 'HEXYLRESORCINOL (EP MONOGRAPH)', 'HEXYLRESORCINOL [EP MONOGRAPH]', '4 Hexylresorcinol', 'HEXYLRESORCINOL (USP MONOGRAPH)', 'HEXYLRESORCINOL [USP MONOGRAPH]', '4-hexyl resorcinol', 'CAS-136-77-6', 'CCRIS 888', 'crystoids anthelmintic', 'HSDB 566', 'ST 37', 'EINECS 205-257-4', 'UNII-R9QTB5E82N', 'BRN 2048312', 'AI3-08055', 'KOM 14', 'Hexylresorcinol [USP:INN:BAN]', 'Myxcin-C', '4-Hexyl-benzenediol', 'Hexylresorcinol (USP)', 'Spectrum_000869', '1, 4-hexyl-', '4-Hexylresorcinol, 8CI', 'Spectrum2_000989', 'Spectrum3_000451', 'Spectrum4_000001', 'Spectrum5_000794', '4-Hexylresorcinol, 98%', 'WLN: QR CQ D6', 'Hexylresorcinol, BAN, USAN', 'SCHEMBL29107', 'BSPBio_002122', 'KBioGR_000341', 'KBioSS_001349', '4-06-00-06048 (Beilstein Handbook Reference)', 'MLS002152930', 'DivK1c_000094', 'HEXYLRESORCINOL [HSDB]', 'HEXYLRESORCINOL [INCI]', 'SPECTRUM1500330', 'SPBio_001057', '4-HEXYLRESORCINOL [MI]', '1-(2,4-Dihydroxyphenyl)hexane', '4-Hexyl-1,3-dihydroxy benzene', '4-HEXYLRESORCINOL [FCC]', 'HEXYLRESORCINOL [WHO-DD]', 'BCBcMAP01_000093', 'CHEBI:93749', 'HMS500E16', 'KBio1_000094', 'KBio2_001349', 'KBio2_003917', 'KBio2_006485', 'KBio3_001342', 'NINDS_000094', '1, 3-Dihydroxy-4-n-hexylbenzene', 'HMS1920D09', 'HMS2091J15', 'HMS3885J08', 'Pharmakon1600-01500330', 'benzene, 4-hexyl-1,3-dihydroxy-', 'BCP31316', 'HY-B0986', 'NSC-1570', 'Tox21_111102', 'Tox21_202263', 'Tox21_300357', 'BBL023042', 'BDBM50292636', 'CCG-40207', 'NSC757056', 'S.T.37', 's4571', 'STL008005', '4-Hexylresorcinol, analytical standard', 'AKOS005683587', 'Tox21_111102_1', 'CS-4477', 'DB11254', 'NSC-757056', 'BENZENE,1,3-DIHYDROXY,4-HEXYL', 'IDI1_000094', 'QTL1_000043', 'SMP1_000009', 'USEPA/OPP Pesticide Code: 071403', 'NCGC00091208-01', 'NCGC00091208-02', 'NCGC00091208-03', 'NCGC00091208-05', 'NCGC00091208-06', 'NCGC00091208-07', 'NCGC00091208-09', 'NCGC00091208-11', 'NCGC00254302-01', 'NCGC00259812-01', 'AC-12698', 'AC-31726', 'AS-40438', 'NCI60_001129', 'SMR000112060', 'SBI-0051404.P003', 'H0139', 'NS00009746', 'EN300-77684', 'D04441', 'AB00052011_05', 'A807126', 'Q229969', 'SR-05000002054', 'Q-201203', 'SR-05000002054-1', 'BRD-K99946902-001-02-6', 'Z1197943321', 'MUCINEX INSTASOOTHESORE THROAT PLUS SOOTHING COMFORT', 'Hexylresorcinol, European Pharmacopoeia (EP) Reference Standard', 'Hexylresorcinol, United States Pharmacopeia (USP) Reference Standard', ""1-(2',4'-Dihydroxyphenyl)hexane;Hexylresorcinol;4-Hexyl-1,3-benzenediol"", 'Hexylresorcinol for system suitability, EuropePharmacopoeia (EP) Reference Standard', 'InChI=1/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H', 'ACT05713', 'FT-0618587', 'hexylresorcinol', 'Hexylresorcinol', '136-77-6']"	194.13068	2.241070000000001	missing	mcebio	pluskal_mce_1D2_O14_id
BTGNGJJLZOIYID-UHFFFAOYSA-N	BTGNGJJLZOIYID	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	Sivelestat	"['Sivelestat', '127373-66-4', 'Ono-5046', '331731-18-1', '2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid', 'ONO5046', 'LY544349', 'ABT-D2E7', 'EI546', 'Sivelestat (ONO-5046)', 'UNII-FYS6T7F842', 'CHEMBL76688', 'DWI62G0P59', 'LY-544349', 'EI546;LY544349;ONO5046', 'Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester', 'Sivelestat [USAN]', '(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine', 'Elastase Inhibitor IV', '2-[(2-{4-[(2,2-dimethylpropanoyl)oxy]benzenesulfonamido}phenyl)formamido]acetic acid', 'N-(2-(4-(2,2-Dimethylpropionyloxy)phenylsulfonylamino)benzoyl)aminoacetic acid', 'Sivelestat [USAN:INN]', 'EI 546', 'Ono-EI-600', 'UNII-DWI62G0P59', 'LY 544349', 'SIVELESTAT [MI]', 'SIVELESTAT [INN]', 'Sivelestat (USAN/INN)', 'Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-', 'SIVELESTAT [MART.]', 'SIVELESTAT [WHO-DD]', 'US9073833, Sivelestat', 'SCHEMBL123221', 'GTPL6441', 'DTXSID9048304', 'CHEBI:135704', '2-(2-(4-(pivaloyloxy)phenylsulfonamido)benzamido)acetic acid', 'BDBM166439', 'o-(p-Hydroxybenzenesulfonamido)hippuric acid, pivalate (ester)', 'BCP09708', 'BDBM50084637', 'MFCD00889071', 's8136', 'AKOS022176173', 'CCG-269065', 'DB12863', 'SDCCGSBI-0633759.P001', ""N-[2-(N'-(Carboxymethyl)-aminocarbonyl)-phenyl]-4-t-butylcarbonyloxybenzenesulfonamide"", 'NCGC00263570-02', 'NCGC00263570-03', 'NCGC00346934-01', 'AS-74843', 'HY-17443', 'NS00071648', 'ONO5046;LY544349;EI546', 'D03788', 'Elastase Inhibitor IV - CAS 127373-66-4', 'A857463', 'J-005486', 'Q5646925', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester(ONO-5046)', 'Sivelestat sodium', 'Silvelestat', 'A14184', '201677-61-4', 'Sivelestat (sodium tetrahydrate)', 'Sivelestat sodium tetrahydrate', 'sivelestat sodium hydrate', 'Elaspol', 'ONO-5046.Na', 'LY544349 Sodium Hydrate', 'Sivelestat sodium [USAN]', 'EI-546', 'Ono 5046', 'Sivelestat sodium (USAN)', 'DTXSID0046727', 'Sivelestat (sodium salt hydrate)', 'ONO-5046 SODIUM HYDRATE', 'Sivelestat sodium salt tetrahydrate', 'LY-544349 SODIUM HYDRATE', '737RR8Y409', 'sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate', 'Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-, monosodium salt, tetrahydrate', 'DTXCID8026727', 'ONO5046-Na;Sodium sivelestat;EI546 sodium;LY544349 sodium', 'Sodium sivelestat', 'sodium 2-(2-(4-(pivaloyloxy)phenylsulfonamido)benzamido)acetate tetrahydrate', 'EI546 sodium tetrahydrate;LY544349 sodium tetrahydrate;ONO5046 sodium tetrahydrate', 'Sodium ((2-(((4-((2,2-dimethylpropanoyl)oxy)phenyl)sulfonyl)amino)benzoyl)amino)acetate tetrahydrate', 'sodium,2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate,tetrahydrate', 'Elaspol (TN)', 'EI546 sodium', 'CAS-201677-61-4', 'LY544349 sodium', 'NCGC00167577-01', 'ONO5046-Na', 'UNII-737RR8Y409', 'Sodium [[2-[[[4-[(2,2-dimethylpropanoyl)oxy]phenyl]sulfonyl]amino]benzoyl]amino]acetate tetrahydrate', 'SIVELESTATSODIUMHYDRATE', 'Elaspol sodium salt tetrahydrate', 'CHEMBL3182314', 'CHEBI:32133', 'SIVELESTAT SODIUM [MART.]', 'Sivelestat sodium hydrate (JP17)', 'SIVELESTAT SODIUM [WHO-DD]', 'ACT02667', 'BCP09535', 'Tox21_112570', 'HY-17443B', 's4666', 'AKOS015901086', 'AKOS015963357', 'Tox21_112570_1', 'AC-1291', 'CCG-269903', 'CS-3380', 'SIVELESTAT SODIUM HYDRATE [JAN]', 'Sivelestat sodium for injection (JP17)', 'NCGC00263570-01', 'FT-0748809', 'D01918', 'SIVELESTAT SODIUM SALT TETRAHYDRATE [MI]', 'A909240', 'J-013081', 'Q27266149', 'Sodium  ((2-(((4-((2,2-dimethylpropanoyl)oxy)phenyl)sulfonyl)amino)benzoyl)amino)acetate  tetrahydrate', 'EI546 (sodium tetrahydrate); LY544349 (sodium tetrahydrate); ONO5046 (sodium tetrahydrate)', 'Sivelestat', 'Sivelestat (sodium tetrahydrate)', '201677-61-4']"	434.114772	1.2475599999999998	both	mcebio	pluskal_mce_1D2_O14_id
AKNILCMFRRDTEY-UHFFFAOYSA-N	AKNILCMFRRDTEY	COc1c(O)ccc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)c1	COc1c(O)ccc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)c1	Picroside II	['Picroside II', '39012-20-9', 'Amphicoside', 'PicrosideII', '[2-(Hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate', 'Picrosid II, HPLC Grade', 'Picroside-II', 'AMPHICOSIDE II', 'AKNILCMFRRDTEY-UHFFFAOYSA-N', 'CHEBI:191155', 'BCP29556', 'AKOS015896761', 'CID 3081484', 'AS-56421', 'DB-049364', 'NS00057203', '[2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0^{2,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate', 'Picroside 2;Picroside-2;Picroside2;Picroside-II;PicrosideII;Picroside i inverted question mark A(2)', 'MFCD00135962', 'Picroside II', 'Picroside II', '39012-20-9']	512.152991	-2.990929999999997	negative	mcebio	pluskal_mce_1D2_O14_id
URAYPUMNDPQOKB-UHFFFAOYSA-N	URAYPUMNDPQOKB	CC(=O)OCC(COC(C)=O)OC(C)=O	CC(=O)OCC(COC(C)=O)OC(C)=O	triacetin	['triacetin', '102-76-1', 'Glyceryl triacetate', 'Glycerol triacetate', 'Enzactin', 'Glycerin triacetate', 'Triacetine', 'Triacetylglycerol', 'Fungacetin', 'Glyped', 'Vanay', 'Triacetyl glycerine', 'Kesscoflex TRA', 'Kodaflex triacetin', '1,2,3-Propanetriol, triacetate', '1,2,3-triacetoxypropane', 'Acetin, tri-', 'Triacetina', 'Triacetinum', 'propane-1,2,3-triyl triacetate', '1,2,3-Propanetriol, 1,2,3-triacetate', '1,2,3-Propanetriol triacetate', 'Ujostabil', 'Triacetyl glycerin', 'Triacetyl glycerol', 'Estol 1581', 'Triacetin [INN]', 'FEMA No. 2007', '1,2,3-Propanetriyl triacetate', '1,2,3-Triacetylglycerol', 'Glyceryltriacetate', 'FEMA Number 2007', 'NSC 4796', 'HSDB 585', 'Ins no.1518', 'Acetic, 1,2,3-propanetriyl ester', 'NSC-4796', 'EINECS 203-051-9', 'UNII-XHX3C3X673', 'Glycerine triacetate', '2,3-diacetyloxypropyl acetate', 'Ins-1518', 'BRN 1792353', 'CCRIS 9355', 'CHEBI:9661', 'XHX3C3X673', 'DTXSID3026691', 'AI3-00661', 'Triacetin (USP/INN)', 'E1518', 'ENZACTIN (TN)', 'E-1518', '1,2,3-triacetyl-glycerol', '2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate', '1,2,3-triacetyl-sn-glycerol', 'DTXCID906691', 'EC 203-051-9', '4-02-00-00253 (Beilstein Handbook Reference)', 'MFCD00008716', 'Glycerol triacetate (Triacetin)', 'NCGC00091612-04', 'TRIACETIN (II)', 'TRIACETIN [II]', 'Triacetin (1,2,3-Propanetriol triacetate)', 'TRIACETIN (MART.)', 'TRIACETIN [MART.]', 'E 1518', 'TRIACETIN (USP-RS)', 'TRIACETIN [USP-RS]', 'TRIACETIN (EP MONOGRAPH)', 'TRIACETIN [EP MONOGRAPH]', 'TRIACETIN (USP MONOGRAPH)', 'TRIACETIN [USP MONOGRAPH]', 'Triacetine [INN-French]', 'Triacetinum [INN-Latin]', 'Triacetina [INN-Spanish]', 'Triacetyl-glycerol', 'CAS-102-76-1', '2-(Acetyloxy)-1-((acetyloxy)methyl)ethyl acetate', 'TRIACETIN (GLYCEROL TRIACETATE)', 'Triacetin [USP:INN:BAN]', 'Enzacetin', 'Euzactin', 'Fungacet', 'Motisil', 'Blekin', 'tri-acetin', 'Acetin-tri', 'Triacetin, CP', 'Triacetin, FCC', 'Triacetin, USP', '3-Triacetoxypropane', 'Triacetin, 99%', 'Triacetinum (Latin)', 'Spectrum_000881', 'TRIACETIN [FCC]', 'TRIACETIN [MI]', 'TRIACETIN [FHFI]', 'TRIACETIN [HSDB]', 'TRIACETIN [INCI]', 'Spectrum2_000939', 'Spectrum3_001368', 'Spectrum4_000362', 'Spectrum5_001376', 'TRIACETIN [VANDF]', 'Triacetin, >=99.5%', 'SCHEMBL3870', 'TRIACETIN [WHO-DD]', 'BSPBio_002896', 'Glycerol triacetate tributyrin', 'KBioGR_000823', 'KBioSS_001361', 'MLS002152946', '1,3-Propanetriol, triacetate', 'DivK1c_000740', 'Glyceryl triacetate, >=99%', 'SPECTRUM1500585', 'Triacetin, analytical standard', 'SPBio_000878', '1,2,3 Propanetriol triacetate', 'Triacetin, 99%, FCC, FG', '1,2,3-propanediol triethanoate', 'CHEMBL1489254', 'FEMA 2007', 'HMS502E22', 'KBio1_000740', 'KBio2_001361', 'KBio2_003929', 'KBio2_006497', 'KBio3_002116', 'NSC4796', 'NINDS_000740', 'HMS1921G05', 'HMS2092O09', 'HMS2232I22', 'Pharmakon1600-01500585', 'Triacetin, >=99%, natural, FG', 'HY-B0896', 'Tox21_111155', 'Tox21_201745', 'Tox21_300111', 'WLN: 1VO1YOV1 & 1OV1', 'CCG-39680', 'LMGL03012615', 'NSC757364', 's4581', 'Triacetin, 8CI, BAN, INN, USAN', '1,2,3-Propanetriol triacetate, 9CI', 'AKOS009028851', 'Tox21_111155_1', 'Glyceryl triacetate, >=99.0% (GC)', 'NSC-757364', '1,3-bis(acetyloxy)propan-2-yl acetate', 'IDI1_000740', 'NCGC00091612-01', 'NCGC00091612-02', 'NCGC00091612-03', 'NCGC00091612-05', 'NCGC00091612-06', 'NCGC00091612-07', 'NCGC00091612-09', 'NCGC00254207-01', 'NCGC00259294-01', 'LS-13668', 'SMR001224538', 'SBI-0051540.P002', 'FT-0626753', 'G0086', 'NS00010706', 'EN300-19216', 'D00384', 'E75962', 'Q83253', 'AB00052112_06', 'A800614', 'SR-05000002079', 'J-000781', 'SR-05000002079-1', '2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate #', 'Z104473192', 'Triacetin, United States Pharmacopeia (USP) Reference Standard', 'Triacetin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H', 'Triacetin, GTA F.G (1,2,3-PROPANETRIOL TRIACETATE)', '1,2,3-Propanetriol triacetate; Glycerol Triacetate, USP Grade(1.03000); TRIACETINE; Glycerol triacetate; Glyceryl triacetate; propane-1,2,3-triyl triacetate', 'Glyceryl triacetate; 1,2,3-Triacetoxypropane', 'triacetin', 'Triacetin', '102-76-1']	218.079038	0.0442999999999997	missing	mcebio	pluskal_mce_1D2_O14_id
ASWVTGNCAZCNNR-UHFFFAOYSA-N	ASWVTGNCAZCNNR	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	sulfamethazine	"['sulfamethazine', 'Sulfadimidine', '57-68-1', 'Sulfadimerazine', 'Sulfamezathine', 'Sulphamethazine', 'Sulfadimethyldiazine', 'Sulfadimethylpyrimidine', '4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide', 'Sulfadimezine', 'Sulphadimidine', 'Sulphamezathine', 'Sulfamethiazine', 'Sulphadimethylpyrimidine', 'Sulphamethasine', 'Sulfadimesin', 'Sulfadimesine', 'Sulfadimezin', 'Sulfadimidin', 'Sulfadimidinum', 'Sulfadine', 'Sulfametazyny', 'Sulphamidine', 'Sulphodimezine', 'Cremomethazine', 'Kelametazine', 'Sulfadimidina', 'Sulfametazina', 'Sulfodimesin', 'Sulfodimezine', 'Azolmetazin', 'Dimezathine', 'Pirmazin', 'Spanbolet', 'Superseptil', 'Superseptyl', 'Vertolan', 'Diazil', 'Mermeth', 'Neasina', 'Neazina', 'Sulfa-Isodimerazine', 'Intradine', 'Diazyl', 'Calfspan Tablets', 'Dimidin-R', 'Hava-Span', '4,6-Dimethyl-2-sulfanilamidopyrimidine', 'Sa III', 'Sulfamidine', 'SulfaSURE SR Bolus', '2-Sulfanilamido-4,6-dimethylpyrimidine', '4-Amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide', 'Primazin', 'N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', '4,6-Dimethylsulfadiazine', '2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine', 'Diazil (the sulfanilamide)', 'Sulmet', 'A-502', 'NCI-C56600', 'Benzenesulfonamide, 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)-', ""6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin"", 'N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', 'N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide', '4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide', 'sulfamethazone', 'Diazilsulfadine', 'Calfspan', '(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin', 'BN 2409', 'Sulka k boluses', 'CHEBI:102265', 'S-Dimidine', 'N(sup 1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide', '2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine', 'Sulfadimidine;Sulfadimerazine', 'NSC-67457', 'NSC-683529', 'Sulfadimidine (INN)', 'DTXSID6021290', 'Sulfamethazine (USP)', 'Sulfamethazine [USP]', 'Sulfadimezinum', '4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide', '4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide', 'MFCD00006066', '48U51W007F', 'BN-2409', 'N(Sup1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide', 'Sulfanilamide, N(sup1)-(4,6-dimethyl-2-pyrimidinyl)-', 'MLS000069711', 'DTXCID201290', 'Solfadimidina', 'n(sup1)-(2,6-Dimethylpyrimid-4-yl)sulfanilamide', 'N(Sup1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', 'NSC67457', 'Sulfanilamide, N1-(4,6-dimethyl-2-pyrimidinyl)-', 'Sulka S Boluses', 'NSC683529', 'SULFOSE COMPONENT SULFAMETHAZINE', 'SMZ', 'TERFONYL COMPONENT SULFAMETHAZINE', 'LANTRISUL COMPONENT SULFAMETHAZINE', 'NCGC00018243-07', 'SULFALOID COMPONENT SULFAMETHAZINE', 'NEOTRIZINE COMPONENT SULFAMETHAZINE', 'SMR000017409', 'SULFAMETHAZINE COMPONENT OF SULFOSE', 'SULFAMETHAZINE COMPONENT OF TERFONYL', 'TRISULFAPYRIMIDINES (SULFAMETHAZINE)', 'Solfadimidina [DCIT]', 'SULFAMETHAZINE COMPONENT OF LANTRISUL', 'SULFAMETHAZINE COMPONENT OF SULFALOID', 'N1-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', 'Sulfametazyny [Polish]', 'SULFAMETHAZINE COMPONENT OF NEOTRIZINE', 'Sulfamethazine 100 microg/mL in Acetonitrile', 'TRIPLE SULFOID COMPONENT SULFAMETHAZINE', 'N1-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide', 'SULFADIMIDINE [INN]', 'SULFAMETHAZINE COMPONENT OF TRIPLE SULFOID', 'SULFAMETHAZINE (IARC)', 'SULFAMETHAZINE [IARC]', 'SULFADIMIDINE (MART.)', 'SULFADIMIDINE [MART.]', 'Sulfadimidinum [INN-Latin]', 'Sulfadimidina [INN-Spanish]', 'SULFAMETHAZINE (USP-RS)', 'SULFAMETHAZINE [USP-RS]', 'Sulfametazina [Italian]', 'SULFADIMIDINE (EP IMPURITY)', 'SULFADIMIDINE [EP IMPURITY]', 'HSDB 4157', 'SULFADIMIDINE (EP MONOGRAPH)', 'SULFADIMIDINE [EP MONOGRAPH]', '4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzene-13C6-sulfon-amide', 'SULFAMETHAZINE (USP MONOGRAPH)', 'SULFAMETHAZINE [USP MONOGRAPH]', 'Sulfadimidine [INN:BAN]', 'CAS-57-68-1', 'CCRIS 3701', 'Sulfamezathine (TN)', 'EINECS 200-346-4', 'NSC 67457', 'BRN 0261304', 'N(sup 1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', 'ulfamethazine', 'Panazin', 'AI3-26817', 'Sulmet Oblets', 'Dimidim-R', 'UNII-48U51W007F', 'Sustain III', 'Sulka-S Bolus', '(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin [German]', ""6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin [German]"", 'Supra Sulfa III', 'Sustain III Calf', 'Sulfadimidine,(S)', 'SulfaTECH SR', 'Sulfanilamide, N(1)-(4,6-dimethyl-2-pyrimidinyl)-', 'AZOLMETAZINE', 'SULFISOMIDON', '4-Amino-N-(4,6-dimethyl-2-pyrimidyl)benzenesulfonamide', 'Sentry aq mardel biospheres maracyn plus', 'Spectrum_000990', 'Sulfadimidinun (Latin)', '[(4-Aminophenyl)sulfonyl](4,6-dimethylpyrimidin-2-yl)amine', '4-amino-N-(4', 'Opera_ID_1374', 'Prestwick0_000775', 'Prestwick1_000775', 'Prestwick2_000775', 'Prestwick3_000775', 'Spectrum2_001321', 'Spectrum3_001700', 'Spectrum4_000344', 'Spectrum5_001270', 'Sulfamethazine, >=99%', 'Sulmet Solution Injectable', 'CHEMBL446', 'Epitope ID:122238', 'Sulfamethazine Spanbolet II', 'Cambridge id 5251384', 'NCIOpen2_003489', 'BIDD:PXR0093', 'Oprea1_142608', 'Oprea1_677935', 'BSPBio_000850', 'BSPBio_003260', 'CBDivE_012932', 'KBioGR_000747', 'KBioSS_001470', 'SULFAMETHAZINE [HSDB]', '5-25-10-00250 (Beilstein Handbook Reference)', 'MLS000103403', 'MLS001077331', 'MLS002454449', 'DivK1c_000293', 'SCHEMBL151305', 'SPECTRUM1500548', 'SULFAMETHAZINE [VANDF]', 'SPBio_001441', 'SPBio_002789', 'SULFADIMIDINE [WHO-DD]', 'SULFADIMIDINE [WHO-IP]', 'BPBio1_000936', 'Sulfamethazine Sustained Release', 'Sulfanilamide, N(sup 1)-(4,6-dimethyl-2-pyrimidinyl)-', 'ASWVTGNCAZCNNR-UHFFFAOYSA-', 'GTPL12642', 'HMS500O15', 'KBio1_000293', 'KBio2_001470', 'KBio2_004038', 'KBio2_006606', 'KBio3_002480', 'J01EB03', 'NINDS_000293', 'HMS1921A17', 'HMS2092I19', 'HMS3652K03', 'Pharmakon1600-01500548', 'SULFAMETHAZINE [GREEN BOOK]', 'BCP28439', 'HY-B0035', 'Sulfadimidine for peak identification', 'SULFAMETHAZINE [ORANGE BOOK]', 'Tox21_110847', 'Tox21_202221', 'Tox21_303006', 'CCG-39259', 'NSC757326', 's3133', 'Sulfamethazine Sustained Release Calf', 'SULFADIMIDINUM [WHO-IP LATIN]', 'AKOS000119894', 'Tox21_110847_1', 'DB01582', 'MS-1576', 'NSC-757326', 'IDI1_000293', 'NCGC00018243-01', 'NCGC00018243-02', 'NCGC00018243-03', 'NCGC00018243-04', 'NCGC00018243-05', 'NCGC00018243-06', 'NCGC00018243-08', 'NCGC00018243-09', 'NCGC00021490-03', 'NCGC00021490-04', 'NCGC00021490-05', 'NCGC00021490-06', 'NCGC00256371-01', 'NCGC00259770-01', 'Sulmet Drinking Water Solution, 12.5%', 'WLN: T6N CNJ BMSWR DZ& D1 F1', 'AC-16126', 'Sulfanilamide,6-dimethyl-4-pyrimidinyl)-', 'SBI-0051522.P003', 'SULFAMETHAZINE (TRISULFAPYRIMIDINES)', 'Sustain III Bolus, Sustain III Calf Bolus', 'A 502', 'NS00000199', 'NS00114258', 'SW219689-1', 'Benzenesulfonamide,6-dimethyl-4-pyrimidinyl)-', 'EN300-16843', 'C19530', 'D02436', 'F85014', 'Sulfamethazine 1000 microg/mL in Acetonitrile', 'AB00052097_12', 'AB00052097_13', 'A831551', 'SR-01000000211', 'Sulfamethazine, Vetec(TM) reagent grade, >=99%', 'Sulfamethazine, VETRANAL(TM), analytical standard', 'Q3976823', 'SR-01000000211-3', 'W-105450', '4-amino-N-(4,6-dimethyl-2-pyridyl)benzenesulfonamide', 'BRD-K11640013-001-02-6', 'BRD-K11640013-236-03-6', 'Z56791687', '2-(4-Aminobenzenesulfonylamino)-4,6-dimethylpyrimidine', 'F1443-4796', '2-(P-AMINOBENZENESULFONAMIDO)-4,6-DIMETHYLPYRIDINE', 'TRISULFAPYRIMIDINES (SULFAMETHAZINE) [ORANGE BOOK]', 'N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide sulfadimidine', 'Sulfadimidine, European Pharmacopoeia (EP) Reference Standard', '(4-AMINO-N-(4,6-DIMETHYL-2-PYRIMIDINYL)BENZENE SULFONAMIDE', '4-AMINO-N-(4,6-DIMETHYL-2-PYRIMIDINYL)BENZENESULFONAMINDE', 'HSDB 4157; HSDB 4157; HSDB 4157;Sulfadimidine;Sulfadimerazine', 'Sulfamethazine, United States Pharmacopeia (USP) Reference Standard', 'Sulfadimidine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)', '77643-91-5', 'ALBB-033473', 'STK097514', 'FT-0655603', 'FT-0674743', '4-amino-N~1~-(4,6-dimethyl-2-pyrimidinyl)-1-benzenesulfonamide', 'Sulfadimidine; Sulfadimerazine', 'sulfamethazine', 'Sulfamethazine', '57-68-1']"	278.083747	0.4977899999999997	positive	mcebio	pluskal_mce_1D2_O14_id
LNTHITQWFMADLM-UHFFFAOYSA-N	LNTHITQWFMADLM	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c(O)c(O)c1	Gallic acid	['Gallic acid', '3,4,5-Trihydroxybenzoic acid', '149-91-7', 'gallate', 'Benzoic acid, 3,4,5-trihydroxy-', 'Gallic acid, tech.', 'Kyselina gallova', 'Pyrogallol-5-carboxylic acid', 'GALOP', 'HSDB 2117', 'CCRIS 5523', '3,4,5-Trihydroxybenzoate', 'MFCD00002510', 'NSC 674319', 'CHEBI:30778', 'Kyselina 3,4,5-trihydroxybenzoova', 'AI3-16412', 'EINECS 205-749-9', 'NSC 20103', 'NSC-20103', 'NSC-674319', 'UNII-632XD903SP', 'BRN 2050274', 'DTXSID0020650', '632XD903SP', 'NSC20103', '3,4,5-Trihydroxybenzoic acid, anhydrous', 'DTXCID60650', 'CHEMBL288114', '3,4,5-trihydroxy-Benzoic acid', '3-10-00-02070 (Beilstein Handbook Reference)', 'NSC674319', 'NCGC00091125-01', 'GALLIC ACID ANHYDROUS', 'Kyselina gallova [Czech]', 'Acid, Gallic', 'CAS-149-91-7', 'Gallic acid [NF]', 'SR-05000001537', 'gallic-acid', 'Kyselina 3,4,5-trihydroxybenzoova [Czech]', 'Gallic acid tech.', 'Gallic Acid, F', 'GDE', 'Gallic Acid1520', 'Spectrum_000342', 'SpecPlus_000307', '5-Trihydroxybenzoic acid', 'Spectrum2_000399', 'Spectrum3_000254', 'Spectrum4_001544', 'Spectrum5_000108', 'GALLIC ACID [MI]', 'bmse000389', '3,5-Trihydroxybenzoic acid', 'GALLIC ACID [HSDB]', 'GALLIC ACID [INCI]', '3,4,5-hydroxybenzoic acid', 'WLN: QVR CQ DQ EQ', '3,4,5-trihydroxy-Benzoate', 'Oprea1_087792', 'SCHEMBL15012', '3,4,5-Trihydroxybenzoicacid', 'BSPBio_001668', 'KBioGR_002008', 'KBioSS_000822', 'SPECTRUM210369', 'BIDD:ER0374', 'DivK1c_006403', 'GALLIC ACID [WHO-DD]', 'SPBio_000617', '3,4,5-Trihydroxybenzoate, X', 'Benzoic acid,4,5-trihydroxy-', 'GTPL5549', '3,4,5-Trihydroxybenzoic acid;', 'KBio1_001347', 'KBio2_000822', 'KBio2_003390', 'KBio2_005958', 'KBio3_001168', 'CPD-183', 'Gallic acid, puriss., 98.0%', 'HMS1923K07', 'HMS2091A07', 'Pharmakon1600-00210369', 'BCP18127', 'HY-N0523', 'NSC36997', 'Tox21_111089', 'Tox21_202515', 'BDBM50085536', 'CCG-38670', 'NSC-36997', 'NSC755825', 's4603', 'AKOS000119625', 'Tox21_111089_1', 'AC-1206', 'CS-8191', 'NSC-755825', 'PS-8710', 'SDCCGMLS-0066503.P001', 'NCGC00091125-02', 'NCGC00091125-03', 'NCGC00091125-04', 'NCGC00091125-05', 'NCGC00091125-07', 'NCGC00091125-13', 'NCGC00260064-01', 'SY038078', 'SBI-0052184.P002', 'Gallic acid, 97.5-102.5% (titration)', 'FT-0626592', 'G0011', 'NS00013682', 'EN300-21542', 'C01424', 'D85056', '3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)', 'AB00052697_03', 'Q375837', 'Q-201146', 'SR-05000001537-1', 'SR-05000001537-2', 'SR-05000001537-3', 'BRD-K77345217-001-01-9', 'F1908-0156', 'Gallic acid, certified reference material, TraceCERT(R)', 'Z104501122', '78563C7D-0E2D-4766-A8EA-670A03C78FCF', 'GALLIC ACID (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', 'InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12', '137657-43-3', '(?)-Gallic acid', 'BBL009937', 'STK298718', 'DA-33612', 'Gallic acid', 'Gallic acid', '149-91-7']	170.021523	-0.9403400000000002	negative	mcebio	pluskal_mce_1D2_O14_id
AXTYMYOHGWVSQN-KLAFWMLLSA-N	AXTYMYOHGWVSQN	CC12CCC3C(CCC4CC(O)CCC43CO)C1(O)CCC2c1coc(=O)cc1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2c1coc(=O)cc1	19-Hydroxybufalin	['19-Hydroxybufalin', '39844-86-5', '5-[(3S,5R,8R,9S,10R,13R,14S,17R)-3,14-Dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one', 'HY-N7019', 'AKOS040760191', 'MS-26869', 'PD158127', 'CS-0101585', 'E88620', '5-[(1R,3aS,3bR,5aR,7S,9aR,9bS,11aR)-3a,7-dihydroxy-9a-(hydroxymethyl)-11a-methyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]pyran-2-one', '19-Hydroxy bufalin', '19-Hydroxybufalin', '19-Hydroxybufalin', '39844-86-5']	402.240624	4.059480000000004	both	mcebio	pluskal_mce_1D2_O14_id
LKDRXBCSQODPBY-VRPWFDPXSA-N	LKDRXBCSQODPBY	OCC1(O)OCC(O)C(O)C1O	OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	D-Arabino-Hex-2-ulo-Pyranose	['D-Arabino-Hex-2-ulo-Pyranose', 'D-Fru', 'D-Fructopyranose', 'D-Fructopyranoside', 'D-Fructose', 'Fru', 'Fructopyranose', 'Fructopyranoside', 'Fructose', 'CHEBI:37714', 'fructosteril', 'laevoral', 'laevosan', 'levugen', 'UNII-R73GS1TJE0', 'HSDB 526', 'Fruchtzucker', 'Fruktose', 'Laevulose', 'Levolose', 'BRN 1423189', 'arabino-hex-2-ulose', '[14C]-Fructose', '4-01-00-04402 (Beilstein Handbook Reference)', 'SCHEMBL239448', '(3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol', 'CHEMBL2325229', 'CHEBI:15824', 'CHEBI:28757', 'LKDRXBCSQODPBY-VRPWFDPXSA-N', 'AKOS004910390', 'F0317', 'C05003', 'TOPIRAMATE IMPURITY, FRUCTOSE-(USP IMPURITY)', 'Q27117234', 'EB37038E-44A6-4AF7-B0D8-47A315AD2F74', 'FRUCTOSE (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', '(3S,4R,5R)-2-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', 'C6H12O6', '6347-01-9', 'WURCS=2.0/1,1,0/[ha122h-2x_2-6]/1/', '7660-25-5', 'D-Arabino-Hex-2-ulo-Pyranose', 'Fructose', '7660-25-5']	180.063388	-3.2198	negative	mcebio	pluskal_mce_1D2_O14_id
OVRNDRQMDRJTHS-JAJWTYFOSA-N	OVRNDRQMDRJTHS	CC(=O)NC1C(O)OC(CO)C(O)C1O	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N-Acetyl-beta-D-galactosamine	['N-Acetyl-beta-D-galactosamine', '14131-60-3', 'beta-GalNAc', 'beta-N-Acetyl-D-galactosamine', '2-(acetylamino)-2-deoxy-b-D-galactopyranose', 'KM15WK8O5T', 'N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide', '130851-15-9', 'UNII-KM15WK8O5T', 'N-Acetyl-b-D-galactosamine', 'beta-D N-Acetylgalactosamine', '2-acetamido-2-deoxy-beta-D-galactopyranose', 'CHEBI:28497', 'EINECS 217-321-9', 'N-Acetylgalactosamine', '147995-09-3', 'Capsid protein, san miguel sea lion virus', 'ACETYLGALACTOSAMINE', '2 Acetamido 2 D galactopyranose', 'bGalNAc', '1bcj', 'NGA', 'b-N-Acetylgalactosamine', '2z8e', 'beta-N-Acetylgalactosamine', 'b-N-Acetyl-D-galactosamine', 'CHEMBL39064', 'SCHEMBL152744', 'beta-N-Acetyl-delta-galactosamine', 'N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide', 'DTXSID601260928', '.BETA.-D-N-ACETYLGALACTOSAMINE', '.BETA.-N-ACETYL-D-GALACTOSAMINE', 'N-ACETYL-.BETA.-D-GALACTOSAMINE', '2-Deoxy-2-acetamido-b-D-galactopyranose', 'b-D-2-acetamido-2-deoxy-Galactopyranose', '2-Deoxy-2-acetamido-beta-D-galactopyranose', 'beta-D-2-acetamido-2-deoxy-Galactopyranose', '2-acetamido-2-deoxy-beta-D-galactopyranoside', '2-(acetylamino)-2-deoxy-beta-D-galactopyranose', '2-Deoxy-2-acetamido-beta-delta-galactopyranose', 'beta-delta-2-acetamido-2-deoxy-Galactopyranose', 'C05021', '2-(Acetylamino)-2-deoxy-I(2)-D-galactopyranose', 'A812593', '2-DEOXY-2-ACETAMIDO-.BETA.-D-GALACTOPYRANOSE', 'GALACTOPYRANOSE, 2-ACETAMIDO-2-DEOXY-, beta-D-', 'Q27096368', '.BETA.-D-GALACTOPYRANOSE, 2-(ACETYLAMINO)-2-DEOXY-', 'GALACTOPYRANOSE, 2-ACETAMIDO-2-DEOXY-, .BETA.-D-', 'N-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide', 'N-((2R,3R,4R,5R,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide', 'd-n-acetylgalactosamine', 'C8-H15-N-O6', '14215-68-0', 'WURCS=2.0/1,1,0/[a2112h-1b_1-5_2*NCC/3=O]/1/', '1811-31-0', 'N-Acetyl-beta-D-galactosamine', 'D-N-Acetylgalactosamine', '1811-31-0']	221.089937	-3.077599999999999	both	mcebio	pluskal_mce_1D2_O14_id
ZDPHROOEEOARMN-UHFFFAOYSA-N	ZDPHROOEEOARMN	CCCCCCCCCCC(=O)O	CCCCCCCCCCC(=O)O	UNDECANOIC ACID	['UNDECANOIC ACID', '112-37-8', 'Hendecanoic acid', 'Undecylic acid', 'undecanoate', 'n-Undecanoic acid', 'n-Undecoic acid', 'n-Undecylic acid', 'Undecoic acid', '1-Decanecarboxylic acid', 'FEMA No. 3245', 'undecanoicacid', 'Undecanoate [USAN]', 'Undekansaeure', 'NSC-7885', 'CHEBI:32368', 'MFCD00002730', 'Undecanoate;Hendecanoic acid', '138ON3IIQG', 'DTXSID8021690', 'NSC7885', '64118-43-0', '1-decanecarboxylate', 'C11:0', 'NSC 7885', 'EINECS 203-964-2', 'UNII-138ON3IIQG', 'BRN 1759287', 'AI3-02280', 'undecans&#xe4;ure', 'Undecanoic acid, 98%', '63400-07-7', 'bmse000563', 'SCHEMBL9266', 'NCIOpen2_009435', '4-02-00-01068 (Beilstein Handbook Reference)', 'WLN: QV10', 'CH3-[CH2]9-COOH', 'UNDECANOIC ACID [FHFI]', 'UNDECANOIC ACID [INCI]', 'CHEMBL108030', 'DTXCID001690', 'GTPL5533', 'QSPL 035', 'QSPL 155', 'QSPL 192', 'Undecanoic acid, >=97%, FG', 'HMS3740G13', 'Tox21_201031', 'Undecanoic acid, analytical standard', 'BDBM50511006', 'LMFA01010011', 'AKOS000276906', 'AM85321', 'CS-W004282', 'DS-6048', 'FA 11:0', 'HY-W004282', 'PB44018', 'NCGC00248901-01', 'NCGC00258584-01', 'BP-27912', 'CAS-112-37-8', 'SY007756', 'DB-222294', 'NS00014192', 'S9454', 'U0004', 'EN300-19485', 'C17715', 'P19940', 'A802562', 'Q425988', 'J-002761', '75EF58E9-1C6B-4875-8B82-D0B7A10FAEA2', 'F2191-0248', 'Z104473988', 'Hendecanoic Acid/Undecanoic Acid(C11:0)', 'FT-0689759', 'Undecanoate; Hendecanoic acid', 'UNDECANOIC ACID', 'Undecanoic acid', '112-37-8']	186.16198	3.6018000000000017	missing	mcebio	pluskal_mce_1D2_O14_id
JDBGXEHEIRGOBU-UHFFFAOYSA-N	JDBGXEHEIRGOBU	O=c1[nH]cc(CO)c(=O)[nH]1	O=c1[nH]cc(CO)c(=O)[nH]1	5-Hydroxymethyluracil	['5-Hydroxymethyluracil', '4433-40-3', '5-(Hydroxymethyl)uracil', '5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE', '5-Oxymethyluracil', '5-Hydroxymethyl uracil', '5-(Hydroxymethyl)pyrimidine-2,4-diol', '2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-', 'Uracil, 5-(hydroxymethyl)-', '5-(hydroxymethyl)-1H-pyrimidine-2,4-dione', '5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione', '2,4-Dihydroxy-5-hydroxymethylpyrimidine', 'MFCD00056024', 'Hydroxymethyl Uracil', '5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione', 'Thymine, .alpha.-hydroxy-', '5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'CHEBI:16964', '590TQ3GL34', 'NSC-20901', '4-Methyl-5-oxyuracil', 'Thymine, alpha-hydroxy-', 'HMU', '5-Hydroxymethyl-1H-pyrimidine-2,4-dione', 'EINECS 224-636-5', 'NSC 20901', 'UNII-590TQ3GL34', 'a-Hydroxythymine', 'AI3-62720', 'CCRIS 8815', 'alpha-Hydroxythymine', 'OXYMETHYLURACIL, 5-', 'SCHEMBL44459', 'SCHEMBL5744433', '5-(Hydroxymethyl)uracil, 97%', 'DTXSID9063455', 'hydroxymethyl uracil, AldrichCPR', 'AMY9301', '2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-, hemihydrate', 'HMS1619D05', 'HMS3649O14', 'BCP03534', 'NSC20901', 'BBL100110', 'MFCD00006070', 's6127', 'STL453062', 'STL519355', 'AKOS002270843', 'AKOS022634000', '5-(Hydroxymethyl)pyrimidine-2,4-dione', 'AC-8387', 'CS-W004924', 'HD-0707', 'HY-W004924', 'SB57726', '5-(Hydroxymethyl)-2,4-pyrimidinediol #', 'SY075692', 'DB-008902', '2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-', 'NS00014756', '5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione', 'A18783', 'C03088', 'P16594', 'EN300-1601108', 'SR-01000946630', 'SR-01000946630-1', 'W-106201', 'Q27102155', 'F3096-1963', 'Z276550478', '5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione;5-(Hydroxymethyl)uracil', 'FT-0619713', '5-Hydroxymethyluracil', '5-Hydroxymethyluracil', '4433-40-3']	142.037842	0.3005699999999999	negative	mcebio	pluskal_mce_1D2_O15_id
WMEXQHGRMWPOEF-UHFFFAOYSA-N	WMEXQHGRMWPOEF	Clc1cc(Cl)c(CCNC2CCN(Cc3ccccc3)CC2)cc1	Clc1cc(Cl)c(CCNC2CCN(Cc3ccccc3)CC2)cc1	NAE-IN-M22	['NAE-IN-M22', '864420-54-2', '1-benzyl-N-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-amine', 'NEDD8 inhibitor M22', 'NEDD8 inhibitor M22?', 'CHEMBL4290476', 'SCHEMBL22830653', 'EX-A4747', 'AKOS034678060', 'MS-25774', 'HY-115537', 'CS-0087489', 'G12985', '1-benzyl-N-(2,4-dichlorophenethyl)piperidin-4-amine', 'Z90523955', '1-benzyl-N-(2,4-dichlorophenethyl) piperidine 4-amine', 'NAE-IN-M22', 'NAE-IN-M22', '864420-54-2']	362.131654	4.680680000000004	positive	mcebio	pluskal_mce_1D2_O15_id
OVCDSSHSILBFBN-UHFFFAOYSA-N	OVCDSSHSILBFBN	CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	amodiaquine	"['amodiaquine', '86-42-0', 'Amodiaquin', 'Flavoquine', 'Camoquin', 'Camoquine', 'Camochin', 'Camoquinal', 'Miaquin', 'Amodiaquinum', 'Amodiaquine, ring-closed', 'Cam-AQ1', 'Amodiachinum', 'Amodiaquina', 'Sunoquine', '4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL', 'CAM-AQI', '4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol', 'SN 10,751', 'S. N. 10751', 'Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-', 'NSC 13453', 'CHEBI:2674', '7-Chloro-4-(3-diethylaminomethyl-4-hydroxyanilino)quinoline', 'NSC-13453', '7-Chloro-4-(3-diethylaminomethyl-4-hydroxyphenylamino)quinoline', 'CHEMBL682', '4-((7-Chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)phenol', '4-[(7-Chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]phenol', 'Phenol, 4-((7-chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)-', 'GNF-Pf-5648', 'Amodiachin', '4-((7-Chloro-4-quinolyl)amino)-alpha-(diethylamino)-o-cresol', 'NSC13453', 'Amodiaquin (dihydrochloride dihydrate)', '220236ED28', 'Amodiaquinum [INN-Latin]', 'CQA', 'Amodiaquina [INN-Spanish]', 'Amodiaquine USP24', '4-[(7-chloro-4-quinolyl)amino]-alpha-(diethylamino)-o-cresol', 'EINECS 201-669-3', 'BRN 0300962', 'Alphaquine', 'Amdaquine', 'Amoquin', 'Amodiaquine [USP:INN:BAN]', 'CCRIS 8486', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-.alpha.-(diethylamino)-', 'o-Cresol, 4-[(7-chloro-4-quinolyl)amino]-.alpha.-(diethylamino)-', 'Quinoline, 7-chloro-4-((3-((diethylamino)methyl)-4-hydroxyphenyl)amino)-', 'Quinoline, 7-chloro-4-[[3-[(diethylamino)methyl]-4-hydroxyphenyl]amino]-', '4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol', 'HSDB 7457', '2aou', 'UNII-220236ED28', 'AMODIAQUIN [MI]', 'WR-002977', 'Amodiaquine (USP/INN)', 'Prestwick0_000309', 'Prestwick1_000309', 'Prestwick2_000309', 'Prestwick3_000309', 'AMODIAQUINE [INN]', 'AMODIAQUINE [HSDB]', 'Epitope ID:131784', 'AMODIAQUINE [VANDF]', 'AMODIAQUINE [MART.]', 'Oprea1_019229', 'SCHEMBL44152', 'AMODIAQUINE [WHO-DD]', 'AMODIAQUINE [WHO-IP]', 'BSPBio_000278', '5-22-10-00283 (Beilstein Handbook Reference)', 'MLS001304065', 'AMODIAQUINE; FLAVOQUINE', 'SPBio_002497', 'BPBio1_000306', 'DTXSID2022597', 'GTPL10018', 'HY-B1322A', 'OVCDSSHSILBFBN-UHFFFAOYSA-N', '4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol', 'AMODIAQUINE [USP IMPURITY]', 'HMS2236K03', 'HMS3372M02', 'AMODIAQUINE [USP MONOGRAPH]', 'AMODIAQUINUM [WHO-IP LATIN]', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-alpha-(diethylamino)-', 'BDBM50041457', 's5948', 'AKOS000538864', 'CCG-103317', 'DB00613', 'NCGC00017063-04', 'NCGC00017063-07', 'NCGC00017063-13', 'NCGC00244901-01', 'NCGC00244901-04', 'AC-13295', 'SMR000718769', 'CS-0013340', 'FT-0622359', 'FT-0662117', 'NS00004024', 'SJ000110703', 'VU0472676-1', 'C07626', 'D02922', 'EN300-708791', 'A841639', 'A936101', 'Q239569', 'W-104068', '4-(7-chloroquinolin-4-ylamino)-2-((diethylamino)methyl)phenol', '4-((7-Chloro-4-quinolyl)amino)-.alpha.-(diethylamino)-o-cresol', '4-[(7-Chloro-4-quinolinyl)amino]-.alpha.-(diethylamino)-o-cresol', '2-((BC20H12D10ClN3Ois(ethyl-d5)amino)methyl)-4-((7-chloroquinolin-4-yl)amino)phenol', '1021496-19-4', 'Amodiaquine hydrochloride', 'DB-056928', '69-44-3', 'Amodiaquine (dihydrochloride)', 'Acrichin dihydrochloride', 'Amodiaquin dihydrochloride', '4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride', 'Amodiaquine hydrochloride anhydrous', 'HOE64181MP', 'CAMOQUIN HYDROCHLORIDE', 'Phenol, 4-((7-chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)-, dihydrochloride', ""7-Chloro-4-(3'-diethylaminomethyl-4'-hydroxyanilino)quinoline dihydrochloride"", '4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol dihydrochloride', '4-((7-CHLOROQUINOLIN-4-YL)AMINO)-2-((DIETHYLAMINO)-METHYL)PHENOL 2HCL', '4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)-methyl)phenol dihydrochloride', 'EINECS 200-706-0', 'UNII-HOE64181MP', 'AI3-52838', 'Acrichindihydrochloride', '4-((7-Chloro-4-quinolyl)amino)-alpha-(diethylamino)-o-cresol dihydrochloride', '4-(7-Chloro-4-quinolylamino)-alpha-(diethylamino)-o-cresol dihydrochloride', 'SCHEMBL317888', 'AMODIAQUINEDIHYDROCHLORIDE', 'CHEMBL3137745', 'HY-B1322B', 'DTXSID20219036', 'KUC110919C', 'BCP34401', 'MFCD00078857', 's5500', '4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol dihydrochloride', '4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride', 'AKOS015962122', 'CCG-268988', 'DS-4067', 'SB73131', 'KSC-280-058', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-alpha-(diethylamino)-, dihydrochloride', '2-[[bis(1,1,2,2,2-pentadeuterioethyl)amino]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochl', 'AC-15935', 'Amodiaquine 2HCl;Acrichin dihydrochloride', 'AMODIAQUINE DIHYDROCHLORIDE ANHYDROUS', 'AMODIAQUINE DIHYDROCHLORIDE, ANHYDROUS', 'CS-0013341', 'FT-0650478', 'F16487', 'W-104623', 'Q27280034', '4-((7-CHLORO-4-QUINOLYL)AMINO)-.ALPHA.-(DIETHYLAMINO)-O-CRESOL DIHYDROCHLORIDE', '4-(7-chloroquinolin-4-ylamino)-2-((diethylamino)methyl)phenol dihydrochloride', '4-[(7-Chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]phenol dihydrochloride', '2-[[bis(1,1,2,2,2-pentadeuterioethyl)amino]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride', 'O-CRESOL, 4-((7-CHLORO-4-QUINOLYL)AMINO)-.ALPHA.-(DIETHYLAMINO)-, DIHYDROCHLORIDE ANHYDROUS', 'Amodiaquin (dihydrochloride)', 'amodiaquine', 'Amodiaquine (dihydrochloride)', '69-44-3']"	355.14514	3.472440000000001	both	mcebio	pluskal_mce_1D2_O15_id
SEEPANYCNGTZFQ-UHFFFAOYSA-N	SEEPANYCNGTZFQ	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	sulfadiazine	['sulfadiazine', '68-35-9', 'Sulphadiazine', 'Sulfapyrimidine', 'Sulfadiazin', 'Sulfazine', 'Adiazine', 'Sulfadiazene', 'Adiazin', 'Debenal', 'Pyrimal', 'Liquadiazine', 'Sulfapyrimidin', 'Coco-Diazine', '2-Sulfanilamidopyrimidine', 'Cremodiazine', 'Cremotres', 'Deltazina', 'Diazolone', 'Eskadiazine', 'Microsulfon', 'Palatrize', 'Piridisir', 'Quadramoid', 'Sanodiazine', 'Spofadrizine', 'Sterazine', 'Sulfatryl', 'Sulfonsol', 'Theradiazine', 'Trifonamide', 'Neazine', 'Pirimal', 'Quadetts', 'Truozine', 'Trisem', 'Honey diazine', 'Sulfanilamidopyrimidine', 'Lipo-Diazine', 'Lipo-Levazine', 'Tri-Sulfameth', 'Metha-Meridiazine', 'Sulfadiazina', 'Sulfadiazinum', 'Diazovit', 'Neotrizine', 'Sulfolex', 'Terfonyl', 'Diazin', 'Sulfose', 'Sulphadiazine E', 'Triple Sulfas', 'Di-Azo-Mul', 'Thi-Di-Mer', '2-Sulfanilylaminopyrimidine', 'Sulfapirimidin', '4-amino-N-(pyrimidin-2-yl)benzenesulfonamide', 'Pecta-diazine, suspension', 'Solfadiazina', 'Codiazine', 'Silvadene', 'Benzenesulfonamide, 4-amino-N-2-pyrimidinyl-', '4-amino-N-pyrimidin-2-ylbenzenesulfonamide', '2-Sulfanilamidopyrimidin', 'Pyrimidine, 2-sulfanilamido-', 'RP 2616', 'N(1)-2-pyrimidylsulfanilamide', 'N(1)-2-pyrimidinylsulfanilamide', '2-Sulfapyrimidine', '4-AMINO-N-2-PYRIMIDINYLBENZENESULFONAMIDE', 'N(sup 1)-2-Pyrimidinylsulfanilamide', 'Sulfadiazinum [INN-Latin]', 'Sulfanilamide, N1-2-pyrimidinyl-', 'S.N. 112', 'Sulfadiazina [INN-Spanish]', 'A 306', 'CHEBI:9328', 'Sulfanilamide, N(sup 1)-2-pyrimidinyl-', '4-amino-N-(pyrimidin-2-yl)benzene-1-sulfonamide', 'Sulfanilamide, N1-2(1H)-pyrimidinylidene-', '4-amino-N-pyrimidin-2-yl-benzenesulfonamide', 'A-306', 'EINECS 200-685-8', 'NSC 35600', 'Sildaflo', 'BRN 0235192', 'DTXSID7044130', '4-Amino-N-2-pyrimidinyl-benzenesulfonamide', 'AI3-01047', 'N(sup1)-2-Pyrimidylsulfanilamide', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide', 'UNII-0N7609K889', 'silver sulfadiazine', 'N(sup1)-2-Pyrimidinylsulfanilamide', 'NSC35600', 'MFCD00006065', 'CHEMBL439', 'S. N. 112', '0N7609K889', 'DTXCID5024130', 'Sulfadiazine [USP:INN:BAN:JAN]', '5-25-10-00067 (Beilstein Handbook Reference)', 'SULFOSE COMPONENT SULFADIAZINE', 'NSC-35600', 'TERFONYL COMPONENT SULFADIAZINE', 'LANTRISUL COMPONENT SULFADIAZINE', 'SULFALOID COMPONENT SULFADIAZINE', 'SDZ', 'CAS-68-35-9', 'NEOTRIZINE COMPONENT SULFADIAZINE', 'SULFADIAZINE COMPONENT OF SULFOSE', 'NCGC00016305-01', 'SULFADIAZINE COMPONENT OF TERFONYL', 'TRISULFAPYRIMIDINES (SULFADIAZINE)', 'CocoDiazine', 'SULFADIAZINE COMPONENT OF LANTRISUL', 'SULFADIAZINE COMPONENT OF SULFALOID', 'Solfadiazina [DCIT]', 'SULFADIAZINE COMPONENT OF NEOTRIZINE', 'Sulfadiazine 100 microg/mL in Acetonitrile', 'TRIPLE SULFOID COMPONENT SULFADIAZINE', 'NSC117870', 'Sulfapyrimidin [German]', 'SULFADIAZINE COMPONENT OF TRIPLE SULFOID', 'Sulfadiazinum (INN-Latin)', 'RP-2616', 'Sulfadiazina (INN-Spanish)', 'SULFADIAZINE (MART.)', 'SULFADIAZINE [MART.]', 'SULFADIAZINE (USP-RS)', 'SULFADIAZINE [USP-RS]', 'SULFADIAZINE (EP MONOGRAPH)', 'SULFADIAZINE (USP IMPURITY)', 'Sulfadiazine (USP:INN:BAN:JAN)', 'SULFADIAZINE [EP MONOGRAPH]', 'SULFADIAZINE [USP IMPURITY]', 'SULFADIAZINE (USP MONOGRAPH)', 'SULFADIAZINE [USP MONOGRAPH]', '2-Sulfanilamidopyrimidin [German]', 'A-306 (VAN)', 'SMR000059113', 'Sulfadiazine (TN)', 'N-(2-Pyrimidinyl)sulfanilamide', 'SULFADIMIDINE IMPURITY B (EP IMPURITY)', 'SULFADIMIDINE IMPURITY B [EP IMPURITY]', 'rBPI21 & Sulfa', 'N1-(Pyrimidin-2-yl)sulfanilamide', 'SR-01000002973', 'SSD', '2-Sulfanilamido-pyrimidine', 'diazine', 'ulfadiazine', 'CRL-8131 & Sulfadiazine', 'N1-2-Pyrimidinylsulfanilamide', 'Sulfadiazine (JAN/USP/INN)', 'Sulfadiazine Base', 'Sulfadiazine,(S)', 'Trisulfapyrimidine, oral suspension', 'Prestwick_428', 'Spectrum_000986', 'Sulfadiazina Reig Jofre', 'Sulfacombin (Salt/Mix)', 'Prestwick0_000023', 'Prestwick1_000023', 'Prestwick2_000023', 'Prestwick3_000023', 'Spectrum2_001319', 'Spectrum3_001362', 'Spectrum4_000342', 'Spectrum5_000992', 'SULFADIAZINE [MI]', '[(4-aminophenyl)sulfonyl]pyrimidin-2-ylamine', 'SULFADIAZINE [INN]', 'SULFADIAZINE [JAN]', 'Epitope ID:140083', 'N1-2-Pyrimidylsulfanilamide', 'Sulfadiazine, >=99.0%', 'SULFADIAZINE [VANDF]', 'Oprea1_081078', 'SCHEMBL24176', 'BSPBio_000085', 'BSPBio_002884', 'KBioGR_000743', 'KBioSS_001466', 'MLS000069423', 'MLS006011457', '720 - Sulfonamides in fish', 'DivK1c_000543', 'SPECTRUM1500546', 'SULFADIAZINE [WHO-DD]', 'SPBio_001417', 'SPBio_002006', 'BPBio1_000095', 'WLN: T6N CNJ BMSWR DZ', 'GTPL12635', 'HMS501L05', 'KBio1_000543', 'KBio2_001466', 'KBio2_004034', 'KBio2_006602', 'KBio3_002104', 'SULFADIAZINE [GREEN BOOK]', 'NINDS_000543', 'GLXC-25873', 'HMS1568E07', 'HMS1921A13', 'HMS2090P09', 'HMS2092I15', 'HMS2095E07', 'HMS2235D19', 'HMS3371L19', 'HMS3655I10', 'HMS3712E07', 'Pharmakon1600-01500546', 'SULFADIAZINE [ORANGE BOOK]', 'AMY33423', 'BCP12140', 'HY-B0273', 'Tox21_110360', 'BDBM50166571', 'CCG-39257', 'NSC757324', 'Recombinant bactericidal/permeability-increasing protein & Sulfadiazine', 's1770', '2-(p-Aminobenzenesulfonamido)pyrimidin', 'AKOS000119073', 'DB00359', 'KS-1144', 'NSC-757324', '2-(4-Aminobenzenesulfonamido)pyrimidine', '4-amino-N-2-pyrimidylbenzenesulfonamide', 'IDI1_000543', 'NCGC00016305-02', 'NCGC00016305-03', 'NCGC00016305-04', 'NCGC00016305-05', 'NCGC00016305-06', 'NCGC00016305-09', 'NCGC00016305-10', 'NCGC00016305-11', 'NCGC00023291-03', 'NCGC00023291-04', 'SULFADIAZINE (TRISULFAPYRIMIDINES)', '2-(4-Aminobenzenesulfonylamino)pyrimidine', 'AC-26817', '4-amino-N-2-pyrimidinyl benzenesulfonamide', 'SBI-0051520.P003', '4-[[(Pyrimidin-2-yl)amino]sulfonyl]aniline', 'AB00052095', 'NS00000198', 'S0579', 'Sulfadiazine 1000 microg/mL in Acetonitrile', 'Sulfadiazine for identification of impurity F', 'SW196657-3', '4-amino-N-(2-pyrimidinyl) benzenesulfonamide', 'EN300-19076', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide #', 'C07658', 'D00587', 'D92267', 'Trisulfapyrimidine, oral suspension (Salt/Mix)', 'AB00052095-13', 'AB00052095-14', 'AB00052095_15', 'AB00052095_16', 'Benzenesulfonamide, 4-amino-N-(2-pyrimidinyl)-', 'Sulfadiazine, VETRANAL(TM), analytical standard', 'A836115', 'Q-201759', 'Q2555060', 'SR-01000002973-2', 'SR-01000002973-3', 'BRD-K32273377-001-05-4', 'BRD-K32273377-001-09-6', '4-AMINO-N-(2-PYRIMIDINYL)-1-BENZENESULFONAMIDE', 'F1657-1720', 'Sulfadiazine, certified reference material, TraceCERT(R)', 'TRISULFAPYRIMIDINES (SULFADIAZINE) [ORANGE BOOK]', 'Z104472626', 'Sulfadiazine, European Pharmacopoeia (EP) Reference Standard', 'Sulfadiazine, United States Pharmacopeia (USP) Reference Standard', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide, N1-(Pyrimidin-2-yl)sulfanilamide', 'Sulfadiazine, Pharmaceutical Secondary Standard; Certified Reference Material', '141582-64-1', 'Sulfadiazine for identification of impurity F, European Pharmacopoeia (EP) Reference Standard', 'BBL013169', 'STK317797', 'Benzenesulfonamide,4-amino-N-2-pyrimidinyl-', 'FT-0674739', 'FT-0674740', 'FT-0674741', '22199-08-2', 'AgSD', 'sulfadiazine', 'Silver sulfadiazine', '22199-08-2']	250.052447	-0.0096300000000004	missing	mcebio	pluskal_mce_1D2_O15_id
ZJKNESGOIKRXQY-UHFFFAOYSA-N	ZJKNESGOIKRXQY	CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1	CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1	ENOXIMONE	['ENOXIMONE', '77671-31-9', 'Perfan', 'Fenoximone', 'MDL-17043', 'MDL 17,043', '4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one', '4-Methyl-5-(p-(methylthio)benzoyl)-4-imidazolin-2-one', 'RMI-17043', '2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-(4-(methylthio)benzoyl)-', 'C7Z4ITI7L7', 'CHEMBL249856', 'DTXSID8045147', 'Enoximonum [Latin]', 'NCGC00015400-02', 'Enoximona [Spanish]', '4-methyl-5-(4-(methylthio)benzoyl)-1H-imidazol-2(3H)-one', 'Enoximona', 'Enoximonum', '1,3-Dihydro-4-methyl-5-[4-(methylthio)benzoyl]-2H-imidazol-2-one', '1,3-Dihydro-4-methyl-5-[4-methylthiobenzoyl]-2H-imidazol-2-one', 'DTXCID6025147', 'Perfane', '1,3-Dihydro-4-methyl-5-(4-methylthiobenzoyl)-2H-imidazol-2-one', '2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-[4-(methylthio)benzoyl]-', '4-methyl-5-[4-(methylsulfanyl)benzoyl]-2,3-dihydro-1H-imidazol-2-one', 'SMR000857318', 'MDL-17,043', 'CAS-77671-31-9', 'Perfan (TN)', 'Enoximone (USAN/INN)', 'UNII-C7Z4ITI7L7', 'Enoximone [USAN:INN:BAN]', 'Enoximone, solid', 'ENOXIMONE [INN]', 'ENOXIMONE [JAN]', 'ENOXIMONE [MI]', 'ENOXIMONE [USAN]', 'Lopac-E-1279', 'ENOXIMONE [MART.]', 'E 1279', 'ENOXIMONE [WHO-DD]', 'Lopac0_000410', 'SCHEMBL44049', 'MLS001335963', 'MLS001335964', 'MLS002172494', 'GTPL9063', 'SCHEMBL5702510', 'CHEBI:135010', 'HMS2234C20', 'HMS3261A22', 'HMS3369O01', 'BCP04265', 'EX-A3632', 'HY-B1639', 'Tox21_110137', 'Tox21_500410', 'BDBM50241379', 'MFCD00867130', 'AKOS005145769', 'Tox21_110137_1', 'AC-3396', 'CCG-204503', 'DB04880', 'LP00410', 'SDCCGSBI-0050396.P002', 'NCGC00015400-01', 'NCGC00015400-03', 'NCGC00015400-04', 'NCGC00015400-05', 'NCGC00015400-10', 'NCGC00093835-01', 'NCGC00093835-02', 'NCGC00261095-01', 'AS-81876', 'CS-0013589', 'E1370', 'EU-0100410', 'FT-0630855', 'NS00010119', 'D04004', 'F81800', 'A848234', 'EN300-18166868', 'SR-01000075850', 'Q5379471', 'SR-01000075850-1', '5-methyl-4-(4-(methylthio)benzoyl)-1H-imidazol-2(3H)-one', '4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one', '(enoximone)4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one', '4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one (Enoximone)', '4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one(Enoximone)', '4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one(fenoximone, MDL-17043)', '4-methyl-5-{[4-(methylsulfanyl)phenyl]carbonyl}-2,3-dihydro-1H-imidazol-2-one', 'DB-056240', '4-methyl-5-[4-(methylsulfanyl)benzoyl]-1,3-dihydro-2H-imidazol-2-one', 'ENOXIMONE', 'Enoximone', '77671-31-9']	248.061949	2.59207	both	mcebio	pluskal_mce_1D2_O15_id
FDJKUWYYUZCUJX-PGIATKPXSA-N	FDJKUWYYUZCUJX	O=C(CO)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO	O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O	3,5-Dideoxy-5-((Hydroxyacetyl)amino)-D-glycero-D-galacto-2-nonulosonic Acid	['3,5-Dideoxy-5-((Hydroxyacetyl)amino)-D-glycero-D-galacto-2-nonulosonic Acid', '3,5-Dideoxy-5-(Glycoloylamino)-D-glycero-D-galacto-2-nonulopyranosonic Acid', '3,5-Dideoxy-5-(Glycoloylamino)-D-glycero-D-galacto-non-2-ulopyranosonic Acid', '3,5-Dideoxy-5-[(Hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulopyranosonic Acid', '5-n-glycolyl-neuraminic acid', 'D-glycero-5-glycolylamido-3,5-dideoxy-D-galacto-Non-2-ulo-pyranosonic Acid', 'N-Glycoloyl-Neuraminic Acid', 'N-Glycoloylneuraminic Acid', 'N-Glycolyl-Neuraminic Acid', 'N-Glycolylneuraminic Acid', 'Neu5Gc', 'NeuNGc', 'N-Glycolylneuraminate', '1113-83-3', 'N-Glycoloyl-neuraminate', 'NeuGc;GcNeu', 'N-glycoloyl-beta-neuraminic acid', '3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid', 'CHEBI:146193', 'D-glycero-D-galacto-2-Nonulosonic acid, 3,5-dideoxy-5-((hydroxyacetyl)amino)-', 'FDJKUWYYUZCUJX-PGIATKPXSA-N', 'AKOS025311519', 'C03410', 'N-Glycolylneuraminic acid, (alpha-D-gal)-isomer', 'Neuraminic acid, N-(hydroxyacetyl)-', 'WURCS=2.0/1,1,0/[Aad21122h-2x_2-6_5*NCCO/3=O]/1/', 'NeuGc; GcNeu', '3,5-Dideoxy-5-((Hydroxyacetyl)amino)-D-glycero-D-galacto-2-nonulosonic Acid', 'N-Glycolylneuraminic acid', '1113-83-3']	325.100896	-4.899399999999994	both	mcebio	pluskal_mce_1D2_O15_id
DTOSIQBPPRVQHS-PDBXOOCHSA-N	DTOSIQBPPRVQHS	CCC=CCC=CCC=CCCCCCCCC(=O)O	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	linolenic acid	['linolenic acid', 'alpha-Linolenic acid', '463-40-1', 'linolenate', '(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid', 'a-Linolenic acid', 'cis,cis,cis-9,12,15-Octadecatrienoic acid', 'all-cis-9,12,15-Octadecatrienoic acid', '(Z,Z,Z)-9,12,15-Octadecatrienoic acid', '9-cis,12-cis,15-cis-Octadecatrienoic acid', 'alpha-Lnn', 'alpha-LA', '(9,12,15)-linolenic acid', '(9Z,12Z,15Z)-Octadecatrienoic acid', '9,12,15-Octadecatrienoic acid, (Z,Z,Z)-', 'alpha Linolenic Acid', 'Linolenic acid, crude', 'CCRIS 656', '.alpha.-Linolenic acid', '9Z,12Z,15Z-Octadecatrienoic acid', 'Industrene 120', 'UNII-0RBV727H71', 'cis-delta9,12,15-Octadecatrienoic acid', 'DTXSID7025506', 'CHEBI:27432', 'Prifrac 2942', 'AI3-23986', 'cis-Delta(9,12,15)-octadecatrienoic acid', '(Z,Z,Z)-Octadeca-9,12,15-trienoic acid', '0RBV727H71', '9,12,15-Octadecatrienoic acid', 'NSC 2042', 'NSC-2042', 'EINECS 207-334-8', '68424-45-3', 'FA 18:3', 'CHEMBL8739', '9,12,15-all-cis-Octadecatrienoic acid', 'DTXCID905506', 'cis-9,cis-12,cis-15-Octadecatrienoic acid', 'C18:3', 'NSC2042', 'cis-9,12,15-octadecatrienoic acid', '9,12,15-Octadecatrienoic acid, (9Z,12Z,15Z)-', 'MFCD00065720', 'LINOLENIC ACID (18:3 n-3)', 'NCGC00091058-04', 'Linolenic acid 10 microg/mL in Methanol', 'FEMA NO. 3380, LINOLENIC ACID-', 'ALPHA-LINOLENIC ACID (C18:3 N3)', 'C18:3 (N-3)', 'cis-9, cis-12, cis-15-octadecatrienoic acid', 'VITAMIN F COMPONENT ALPHA LINOLENIC ACID', '18:3(N-3)', 'LINOLENIC ACID (MART.)', 'LINOLENIC ACID [MART.]', 'C18H30O2', '29857-63-4', 'CAS-463-40-1', 'SMR000857336', 'C18:3n-3,6,9', '(9Z,12Z,15Z)-Octadecatrienoate', 'Linolenic acid (8CI)', 'cis,cis,cis-9,12,15-octadecatrienoate', 'alpha-Linolenic acid; ALA; cis-alpha-Linolenic acid', 'Linolensaeure', 'a-Linolenate', 'cis,cis-9,12,15-Octadecatrienoic acid', '(9Z,12Z,15Z)-9,12,15-Octadecatrienoic acid', 'LNL', 'alpha-linolenic-acid', 'Octadeca-9Z,12Z,15Z-trienoic acid', 'alpha -linolenic acid', 'Linolenic acid, >=99%', 'Linolenic acid, tech grade', 'alpha-Linolenic Acid tech.', 'Linolenic Acid (~90%)', 'LINOLENIC ACID [MI]', '(9Z,12Z,15Z)octadeca-9,12,15-trienoic acid', 'SCHEMBL15282', '806 - Fish oil supplement', '9,12,15-Octadecatrienoate', 'BSPBio_001376', 'MLS001336029', 'MLS001336030', 'MLS002454413', 'LINOLENIC ACID [INCI]', 'LINOLENIC ACID [VANDF]', 'BML3-B05', 'GTPL1049', 'Linolenic acid, ~70% (GC)', 'LINOLENIC ACID [WHO-DD]', 'CHEBI:25048', 'cid_5280934', 'cis-9,12,15-octadecatrienoate', 'LINOLENIC ACID AND ISOMERS', 'FA005', 'HMS1361E18', 'HMS1791E18', 'HMS1989E18', 'HMS2233C13', 'HMS3402E18', 'HMS3649H05', 'Linolenic acid, analytical standard', 'CMC_7371', 'HY-N0728', 'all-cis-9,15-Octadecatrienoic acid', 'Tox21_111071', 'Tox21_201727', 'Tox21_303322', 'all-cis-9,12,15-Octadecatrienoate', 'BDBM50240347', 'LMFA01030152', 'AKOS016008598', 'DB00132', '(Z,Z,Z)-9,12,15-Octadecatrienoate', '9-cis,12-cis,15-cis-octadecatrienoate', 'Fatty Acid cis, cis, cis 18:3 n-3', 'IDI1_033846', 'NCGC00091058-01', 'NCGC00091058-02', 'NCGC00091058-05', 'NCGC00091058-06', 'NCGC00091058-07', 'NCGC00091058-08', 'NCGC00091058-09', 'NCGC00091058-10', 'NCGC00257192-01', 'NCGC00259276-01', '(all-Z)-9,12,15-Octadecatrienoic acid', '9,15-Octadecatrienoic acid, (Z,Z,Z)-', 'AC-33768', 'AS-57338', '9(Z),12(Z),15(Z)-Octadecatrienoic acid', 'CS-0009741', 'L0050', 'cis,cis,cis-octadeca-9,12,15-trienoic acid', 'FA(18:3(9Z,12Z,15Z))', 'Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-', 'C06427', 'Linolenic acid, Vetec(TM) reagent grade, 98%', 'EN300-6734316', 'CIS-DELTA-9,12,15-OCTADECATRIENOIC ACID', 'L000707', 'Q256502', 'SR-01000838327', 'LINOLENIC ACID (CONSTITUENT OF SAW PALMETTO)', 'SR-01000838327-2', '2DCD0473-E5CC-47BB-A0A4-95899AFF6C4B', 'BRD-K33396764-001-02-0', '9,12,15-Octadecatrienoic acid, (9Z,12Z,15Z)- (9CI)', 'alpha-LINOLENIC ACID (CONSTITUENT OF FLAX SEED OIL)', 'LINOLENIC ACID (CONSTITUENT OF EVENING PRIMROSE OIL)', 'LINOLENIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'alpha-LINOLENIC ACID (C18:3) (CONSTITUENT OF KRILL OIL)', 'alpha-Linolenic acid, 1.0 mg/mL in ethanol, certified reference material', 'α-Linolenic acid', 'linolenic acid', 'α-Linolenic acid', '463-40-1']	278.22458	5.660500000000005	missing	mcebio	pluskal_mce_1D2_O15_id
SLVAPEZTBDBAPI-GDLZYMKVSA-N	SLVAPEZTBDBAPI	CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1	CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1	Filibuvir	['Filibuvir', '877130-28-4', 'PF-00868554', '(R)-6-Cyclopentyl-6-(2-(2,6-diethylpyridin-4-yl)ethyl)-3-((5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl)-4-hydroxy-5,6-dihydro-2H-pyran-2-one', '198J479Y2L', '2H-Pyran-2-one, 6-cyclopentyl-6-(2-(2,6-diethyl-4-pyridinyl)ethyl)-3-((5,7-dimethyl(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)methyl)-5,6-dihydro-4-hydroxy-, (6R)-', '(2R)-2-cyclopentyl-2-[2-(2,6-diethylpyridin-4-yl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one', 'Filibuvir [USAN:INN]', 'UNII-198J479Y2L', '3frz', '6-Cyclopentyl-6-(2-(2,6-diethylpyridin-4-yl)ethyl)-3-((5,7-dimethyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)methyl)-4-hydroxy-5,6-dihydropyran-2-one', 'FILIBUVIR [INN]', 'Filibuvir (USAN/INN)', 'FILIBUVIR [USAN]', 'PF00868554', 'FILIBUVIR [WHO-DD]', 'SCHEMBL1464441', 'CHEBI:177773', 'DTXSID601007768', 'AKOS030532566', 'DB11878', 'NCGC00485400-01', 'HY-10118', 'MS-29356', 'CS-0002461', 'NS00073286', 'D09616', 'Q24975766', '(6R)-6-CYCLOPENTYL-6-(2-(2,6-DIETHYLPYRIDIN-4-YL)ETHYL)-3-((5,7-DIMETHYL(1,2,4)TRIAZOLO(1,5- A)PYRIMIDIN-2-YL)METHYL)-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE', 'Filibuvir', 'Filibuvir', '877130-28-4']	503.28964	4.581770000000003	both	mcebio	pluskal_mce_1D2_O15_id
SBPBAQFWLVIOKP-UHFFFAOYSA-N	SBPBAQFWLVIOKP	CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl	CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl	chlorpyrifos	['chlorpyrifos', '2921-88-2', 'Dursban', 'Chlorpyriphos', 'Lorsban', 'Trichlorpyrphos', 'Coroban', 'Brodan', 'Chlorpyrifos-ethyl', 'Equity', 'Lentrek', 'Pyrinex', 'Stipend', 'Chloropyrifos', 'Lock-On', 'Danusban', 'Killmaster', 'Piridane', 'Durmet', 'Terial', 'Dowco 179', 'suSCon', 'Dursban 4E', 'Bonidel', 'Geodinfos', 'Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester', 'Spannit', 'Tafaban', 'Radar', 'Zidil', 'Suscon blue', 'Suscon green', 'O,O-Diethyl O-3,5,6-trichloro-2-pyridyl phosphorothioate', 'Dursban F', 'Dursban R', 'Chlorpyrifos ethyl', 'Chlorpyriphos-ethyl', 'Ethyl chlorpyriphos', 'Dursban 10CR', 'Chlorpyrifos (Dursban)', 'Detmol U.A.', 'Chloropyriphos', 'm-Chlorpyrifos', 'Empire 20', 'Chlorpyrifos [BAN]', 'OMS-0971', 'pridane', 'Chlorpyrofos', 'Chlorpyrophos', 'Pageant', 'Silrifos', 'Warhawk', 'Bolton', 'Detmol', 'Tricel', 'Nufos', 'XRM 429', 'XRM 5160', 'Dursban 2E', 'ENT 27311', 'ENT-27311', 'NSC-755891', 'JCS58I644W', 'DTXSID4020458', 'CHEBI:34631', 'Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridyl) ester', 'O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate', 'Clorpyrifos', 'O,O-Diethyl O-(3,5,6-trichloro-2-pyridinyl)phosphorothioate', '2-Pyridinol, 3,5,6-trichloro-, O-ester with O,O-diethyl phosphorothioate', 'DTXCID80458', 'Bonidel; CPF Zamba; Chlora;', 'MLS001065609', 'O,O-Diaethyl-O-3,5,6-trichlor-2-pyridylmonothiophosphat', 'o,o-Diethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate', 'Chlorpyrifos (BAN)', 'ENT 27,311', 'Dhanusban', 'SMR000568474', 'Grofo', 'O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) phosphorothioate', 'O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate', 'Detmol ua', 'Radar (fungicide)', 'CHLORPYRIFOS (MART.)', 'CHLORPYRIFOS [MART.]', 'Dursban 44', 'Lorsban 50SL', 'Terial 40L', 'O,O-Diethyl O-(3,5,6-Trichloro-2-pyridyl) phosphorothioate', 'Caswell No. 219AA', 'diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphorane', 'Chlorpyriphos [ISO-French]', 'CAS-2921-88-2', 'CCRIS 7144', 'HSDB 389', 'Chlorpyrifos [ANSI:BSI:ISO]', 'EINECS 220-864-4', 'EPA Pesticide Chemical Code 059101', 'BRN 1545756', 'UNII-JCS58I644W', 'AI3-27311', 'Ethion, dry', 'Lorsban 4E', 'Zodiac (TN)', 'Chlorpyrifos (ethyl)', 'TRICHLORPYRIPHOS', 'DURSBAN TC', 'Spectrum_001897', 'O,O-Diethyl O-(3,5,6-trichloro-2-pyridyl) phsophorothioate', 'SpecPlus_000518', 'diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxyphosphorane', 'O,O-Diaethyl-O-3,5,6-trichlor-2-pyridylmonothiophosphat [German]', 'Spectrum2_001230', 'Spectrum3_000849', 'Spectrum4_000689', 'Spectrum5_002014', 'CHLORPYRIFOS [MI]', 'CHLORPYRIFOS [ISO]', 'CHLORPYRIFOS [HSDB]', 'cid_2730', 'Dursban, analytical standard', 'Analytical grade chlorpyrifos', 'BIDD:PXR0044', 'SCHEMBL21680', 'BSPBio_002437', 'KBioGR_001157', 'KBioSS_002427', 'SPECTRUM330058', 'DivK1c_006614', 'SPBio_001080', 'CHEMBL463210', 'BDBM74063', 'KBio1_001558', 'KBio2_002421', 'KBio2_004989', 'KBio2_007557', 'KBio3_001937', 'SBPBAQFWLVIOKP-UHFFFAOYSA-', 'OMS 971', 'HMS3039C03', 'HMS3264O03', 'O,O-Diethyl-O-(3,5,6-trichloro-2-pyridyl)phosphorothiolate', 'Pharmakon1600-00330058', 'HY-B0815', 'Tox21_202383', 'Tox21_300148', 'AC-993', 'CCG-39144', 'MFCD00041800', 'NSC755891', 'O,O-DIETHYL O-3,5,6-TRICHLOROPYRIDIN-2-YL PHOSPHOROTHIOATE', 'AKOS015891656', 'Chlorpyrifos 100 microg/mL in Acetone', 'KS-5372', 'NSC 755891', 'USEPA/OPP Pesticide Code: 059101', 'Chlorpyrifos 1000 microg/mL in Acetone', 'Chlorpyrifos 1000 microg/mL in Toluene', 'NCGC00091472-01', 'NCGC00091472-02', 'NCGC00091472-03', 'NCGC00091472-04', 'NCGC00091472-05', 'NCGC00091472-06', 'NCGC00091472-07', 'NCGC00091472-08', 'NCGC00091472-09', 'NCGC00253974-01', 'NCGC00259932-01', 'Chlorpyrifos 10 microg/mL in Cyclohexane', 'Chlorpyrifos 100 microg/mL in Cyclohexane', 'SBI-0052543.P002', 'Chlorpyrifos 100 microg/mL in Acetonitrile', 'CS-0012832', 'NS00000445', 'D07688', 'H10426', 'AB00053051_06', 'Chlorpyrifos, PESTANAL(R), analytical standard', 'A819822', 'Q414915', 'SR-01000854727', 'J-017440', 'SR-01000854727-2', 'BRD-K08303368-001-02-7', 'BRD-K08303368-001-06-8', 'Chlorpyrifos, certified reference material, TraceCERT(R)', 'O,O-Diethyl O-3,5,6-trichloro-2-pyridylphosphorothioate', 'O,O-Diethyl-O-3,5,6-trichloro-2-pyridyl phosphorothioate', 'diethoxy-thioxo-[(3,5,6-trichloro-2-pyridyl)oxy]phosphorane', 'O,O-Diethyl o-(3,5,6-trichloro-2-pyridinyl) thiophosphate #', 'diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy--phosphane', 'ethyl 3,5,6-trichloropyridin-2-yl ethoxy(sulfanylidene)phosphonite', 'O,O-DIETHYL O-(3,5,6-TRICHLORO-2-PYRIDYL) THIOPHOSPHATE', 'diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane', 'diethoxy-sulfanylidene-[3,5,6-tris(chloranyl)pyridin-2-yl]oxy--phosphane', 'O,O-Diethyl O-(3,5,6-trichloro-2-pyridinyl) phosphorothioic acid ester', 'O,O-DIETHYL O-(3,5,6-TRICHLORO-2-PYRIDYL)PHOSPHOROTHIOIC ACID ESTER', '3,5,6-TRICHLORO-2-PYRIDINOL O-ESTER WITH O,O-DIETHYL PHOSPHOROTHIOATE', 'diethoxy-sulfanylidene-[3,5,6-tris(chloranyl)pyridin-2-yl]oxy-$l^{5}-phosphane', 'O,O-DIETHYL O-(3,5,6-TRICHLORO-2-PYRIDINYL)PHOSPHOROTHIOIC ACID ESTER', 'PHOSPHOROTHIOIC ACID, O,O-DIETHYL O-(3,5,6-TRICHLORO-2-PYRIDINYL)ESTER', 'PHOSPHOROTHIOIC ACID, O,O-DIETHYL O-(3,5,6-TRICHLORO-2-PYRIDYL)ESTER', 'InChI=1/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3', 'diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-?^{5}-phosphane', 'FT-0698165', 'chlorpyrifos', 'Chlorpyrifos', '2921-88-2']	348.926284	4.255690000000002	missing	mcebio	pluskal_mce_1D2_O15_id
YXQKBQLVKBUCLZ-UPJWGTAASA-N	YXQKBQLVKBUCLZ	CC1COCCN1c1nc(N2C(C)COCC2C)nc(-c2cnc(N)cc2C(F)F)n1	C[C@@H]1COCCN1c1nc(N2[C@H](C)COC[C@@H]2C)nc(-c2cnc(N)cc2C(F)F)n1	PQR626	['PQR626', '1927857-98-4', 'CHEMBL4749352', 'mTOR inhibitor-7', 'SCHEMBL17748686', 'PQR-626', 'YXQKBQLVKBUCLZ-UPJWGTAASA-N', 'BDBM50559193', 'NSC828318', 'AKOS040757134', 'NSC-828318', 'MS-27798', 'HY-136660', 'CS-0132933', 'G17562', 'PQR626', 'PQR626', '1927857-98-4']	435.21943	0.715540000000002	positive	mcebio	pluskal_mce_1D2_O15_id
GUBGYTABKSRVRQ-DCSYEGIMSA-N	GUBGYTABKSRVRQ	OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	(+)-Lactose	['(+)-Lactose', '.beta.-Lactose', '4-(beta-D-Galactosido)-D-glucose', '4-O-beta-D-Galactopyranosyl-beta-D-glucopyranose', '4-O-beta-D-Galactopyranosyl-D-glucose', 'beta-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-', 'beta-D-Lactose', 'beta-Lactose', 'D-(+)-Lactose', 'D-Glucose, 4-O-beta-D-galactopyranosyl', 'D-Lactose', 'Lactose', 'Lactose [JAN]', 'Milk sugar', '5965-66-2', 'Lactose anhydrous', 'EINECS 227-751-9', 'Galbeta1-4Glcbeta', 'Lactobiose', 'Galb1-4Glcb', 'Lactin', 'UNII-13Q3A43E0S', 'Saccharum lactin', 'CHEBI:36218', 'Fast-flo Lactose', 'Beta-d-lactose, with 30% alfa', '13Q3A43E0S', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol', 'Aletobiose', 'beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose', 'Galactinum', 'Tablettose', 'DTXSID2023193', 'DTXSID5058723', 'Zeparox EP', 'Lactose Fast-flo', 'Pharmatose 21', 'beta-D-Galp-(1->4)-beta-D-Glcp', 'Lactin (carbohydrate)', 'beta-D-galactopyranosyl-(1->4)-beta-D-glucose', 'Osmolactan', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol', 'Super-Tab', 'Tablettose 70', 'Tablettose 80', 'Lactosum anhydricum', 'Pharmatose 325M', '.beta.-D-Lactose', 'Sorbalac 400', 'Flowlac 100', 'Pharmatosa DCL 21', '(2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol', 'LAT', 'beta -lactose', 'Lactose, beta-', '1gwv', '1gzc', '2zgm', 'Lactose (8CI)', '1ax1', '1z3v', '2nn8', 'CHEMBL417016', 'DTXCID403193', 'DTXCID50196482', 'Tox21_301866', 'BDBM50370453', 'MFCD00064521', 'beta-D-Gal-(1-->4)-beta-D-Glc', 'AKOS015950662', 'HY-W150340', 'CAS-63-42-3', 'NCGC00255383-01', '.beta.-D-Gal-(1-->4)-.beta.-D-Glc', 'DB-229978', 'CS-0206827', 'NS00083021', '820 - Lactose (low levels) - Food products', 'C01970', 'D-Glucose, 4-O-b-D-galactopyranosyl- (9CI)', 'F71297', 'EN300-7536191', 'A832404', 'Q127900', '4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranose', 'beta-Lactose, suitable for component for culture media', 'beta-D-Lactose, contains ca. 70% beta and ca. 30% alpha', '60B85732-763B-4E21-BD67-6163315FD251', 'beta-Lactose, <=30% alpha-anomer basis, >=99% total lactose basis', 'WURCS=2.0/2,2,1/(a2122h-1b_1-5)(a2112h-1b_1-5)/1-2/a4-b1', '(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2,3,4-triol', '(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,4-triol', 'Anhydrous lactose', 'Saccharum lactis', 'Lactose-electricitas', 'Lactosum, anhydrous', 'B-LACTOSE - MIN 70% B-ANOMER', 'WURCS=2.0/2,2,1/[a2122h-1b_1-5][a2112h-1b_1-5]/1-2/a4-b1', '63-42-3', '(+)-Lactose', 'Lactose', '63-42-3']	342.116212	-5.397199999999993	negative	mcebio	pluskal_mce_1D2_O16_id
PHIQHXFUZVPYII-ZCFIWIBFSA-O	PHIQHXFUZVPYII	C[N+](C)(C)CC(O)CC(=O)O	C[N+](C)(C)C[C@H](O)CC(=O)O	(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM	['(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM', 'DEXTROCARNITINE', 'CHEBI:39547', '(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium', '(R)-carnitinium', '44984-08-9', '[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium', 'SCHEMBL1069009', 'CHEMBL1229656', 'DTXSID20274509', 'DB02648', 'SBI-0206849.P001', 'NS00069076', 'SR-05000002013', 'SR-01000765388-6', 'SR-05000002013-1', 'Q27093606', 'Trimethyl[(R)-3-carboxy-2-hydroxypropyl]aminium', '541-15-1', 'L-carnitine', 'Levocarnitine', '(R)-Carnitine', 'Carnitor', 'vitamin BT', '(-)-Carnitine', '(-)-L-Carnitine', 'Karnitin', 'L-(-)-Carnitine', 'Carnitene', 'Levocarnitina', 'Metina', 'Carnitine, (-)-', 'L-Carnitine inner salt', 'Levocarnitinum', 'Carniking', 'Carnilean', 'Levocarnitinum [Latin]', 'Levocarnitina [Spanish]', 'Carniking 50', '(3R)-3-hydroxy-4-(trimethylammonio)butanoate', 'gamma-Trimethyl-beta-hydroxybutyrobetaine', 'bicarnesine', 'gamma-Trimethyl-ammonium-beta-hydroxybutirate', '1-CARNITINE', '(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate', '3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt', 'DRG-0211', 'Carnitine, L-', '(R)-3-hydroxy-4-(trimethylammonio)butanoate', '(R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide', '44985-71-9', 'R-(-)-3-hydroxy-4-trimethylaminobutyrate', '(L-3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt', '3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium', 'L-gamma-trimethyl-beta-hydroxybutyrobetaine', 'levocarnitine HCl', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (R)-', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, (R)-', 'NSC-759132', '(3-Carboxy-2-hydroxypropyl)trimethyl-ammonium hydroxide, inner salt', 'CHEMBL1149', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, L-', 'Carnicor', '0G389FZZ9M', 'Carnitolo', 'Carnovis', 'Carrier', 'CHEBI:16347', 'Lefcar', '(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate', 'L-carnitine Base', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2R)-', 'Oristar lch', '1-Propanaminium,3-carboxy-2-hydroxy-N,N,N-trimethyl-', 'Carnitine HCl', 'Levocarnitine [USAN:INN]', 'vitamin B T', 'Carnitor (TN)', 'SMR000112475', 'carnitine (L-form)', '(R)-3-Hydroxy-4-(trimethylammonio)butyrate', 'gamma-Trimethyl-hydroxybutyrobetaine', '3-hydroxy-4-trimethylammoniobutanoate', 'EINECS 208-768-0', 'UNII-0G389FZZ9M', 'Carnipass', 'delta-carnitine', 'Levocarnitine (JAN/USP/INN)', 'L-Carnitin', 'MFCD00038747', 'HSDB 7588', 'Carnipass 20', 'L-Carnitine,(S)', 'Levocarnitine [USAN:USP:INN:BAN]', 'CARNITINE HYDROCHLORIDE, DL-', '(R)-3-Hydroxy-4-trimethylammoniobutyrate', 'CARNITINE [MI]', 'bmse000211', 'L-CARNITINE [FCC]', 'C-1985', 'L-Carnitin 100 microg/mL in Acetonitrile', 'LEVOCARNITINE [INN]', 'LEVOCARNITINE [JAN]', 'L-carnitine (Levocarnitine)', 'L-CARNITINE [VANDF]', 'LEVOCARNITINE [HSDB]', 'LEVOCARNITINE [USAN]', 'SCHEMBL21970', 'LEVOCARNITINE [VANDF]', 'MLS001332549', 'MLS001332550', 'BIDD:GT0603', 'LEVOCARNITINE [MART.]', 'Carnitine dl-form hydrochloride', 'LEVOCARNITINE [USP-RS]', 'LEVOCARNITINE [WHO-DD]', 'GTPL4780', 'DTXSID4023208', 'HMS2093J13', 'HMS2267H24', 'Pharmakon1600-01505437', 'LEVOCARNITINE [ORANGE BOOK]', 'HY-B0399', 'LEVOCARNITINE [EP MONOGRAPH]', '(2r)-3-carboxy-2-hydroxy-n,n,n-trimethyl-1-propanaminium inner salt', '(R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide,inner salt', 'BDBM50037268', 'c0049', 'LEVOCARNITINE [USP MONOGRAPH]', 'NSC741806', 'NSC759132', 's2388', 'AKOS005267245', 'BCP9000830', 'CCG-213241', 'DB00583', 'KS-1422', 'NSC 759132', 'NSC-741806', '6-CHLORO-3-HYDROXY(1H)INDAZOLE', '3-hydroxy-4-trimethylammoniobutanoic acid', 'AS-11974', 'gamma-L-trimethyl-beta-hydroxybutyrobetaine', 'L-Carnitine inner salt, synthetic, >=98%', 'C00318', 'D02176', 'AB00919083_05', 'AB00919083_06', 'EN300-6495783', 'A829968', '(3R)-(-)-3-Hydroxy-4-(trimethylammonio)butanoate', 'Q20735709', '(3R)-(-)-3-Hydroxy-4-(trimethylammonio)butanoate 99+%', '(3R)-3-hydroxy-4-(trimethylammonio)butanoate;L-Carnitine', '(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate, Vitamin BT', 'Levocarnitine, European Pharmacopoeia (EP) Reference Standard', 'Levocarnitine, United States Pharmacopeia (USP) Reference Standard', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2R)- (9CI)', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, L- (8CI)', 'Levocarnitine, Pharmaceutical Secondary Standard; Certified Reference Material', '(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM', 'L-Carnitine', '541-15-1']	162.11247	-0.4718000000000007	positive	mcebio	pluskal_mce_1D2_O16_id
YWTYJOPNNQFBPC-UHFFFAOYSA-N	YWTYJOPNNQFBPC	O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1	O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1	105827-78-9	['105827-78-9', 'N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide', 'N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide', 'IMIDACLOPRID [MI]', '1-((6-chloro-3-pyridinyl)methyl)-n-nitro-4,5-dihydro-1h-imidazol-2-amine', 'IMIDACLOPRID [HSDB]', 'MLS001304087', 'IMIDACLOPRID [GREEN BOOK]', 'HMS2231F05', 'HMS3373H06', 'BDBM50212288', '1-((6-Chloro-3-pyridinyl)methyl)-4,5-dihydro-N-nitro-imidazol-2-amine', 'AKOS015895351', 'AKOS015994761', 'SMR000718777', 'FT-0631157', 'FT-0656073', 'E79264', 'AB00876233-04', 'A801327', 'J-007111', '1-((6-Chloro-3-pyridinyl)methyl)-4,5-dihydro-N-nitro-1H-imidazol-2-amine', '2-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine', 'N-[1-[(6-chloranylpyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide', 'N-{1-[(6-Chloro-3-pyridyl)methyl]-4,5-dihydroimidazol-2-yl}nitramide', 'N-(1-((6-chloropyridin-3-yl)methyl)-4,5-dihydro-1H-imidazol-2-yl)nitramide', 'Bay NTN 33893', 'IMIDACLOPRID [MART.]', 'MFCD00468059', 'ADVOCATE COMPONENT IMIDACLOPRID', 'IMIDACLOPRID COMPONENT OF ADVOCATE', 'IMIDACLOPRID [EMA EPAR VETERINARY]', 'DB-042420', '1-(6-chloro-3-pyridylmethyl)-N-nitromidazolidin-2-ylideneamine', '1-[(6-Chloropyridin-3-yl)methyl]-N-nitro-4,5-dihydro-1H-imidazol-2-amine', '138261-41-3', 'Imidacloprid', 'Premise 75', 'Confidor', 'Provado', 'Gaucho', 'Merit', 'Confidor SL', 'Merit (insecticide)', 'Imidacloprid [ISO]', '(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine', 'Confidor 200 SL', 'Imidaclopride', 'Advantage Flea Adulticide', '(E)-imidacloprid', '1-((6-Chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine', 'DTXSID5032442', '(NE)-N-[1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-ylidene]nitramide', 'DTXCID3012442', '1-((6-Chloro-3-pyridinyl)methyl)-N-nitro-2-imidazolidinimine', '(Z)-imidacloprid', 'CAS-138261-41-3', '(2Z)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine', 'Imidacloprid (old RN)', 'CHEBI:5870', 'Hachikusan', 'Imidachloprid', 'Meritgreen', 'Baimieshi', 'Confidate', 'Couraze', 'Imicide', 'Kohinor', 'Advise', 'Grubex', 'Alias', 'CoreTect', 'ProAgro', 'CP 1', 'Gaucho Grande', 'Admire Pro', 'Couraze Max', 'Trimax Pro', 'Preventol TM', 'BAY-NTN 33893', 'Macho Max', 'Marathon II', 'HSDB 7373', 'Admire 2F', 'Confidor 70WG', 'Mallet 2F', 'Alias 2F', 'Confidor 200SL', 'NTN 33893', 'NTN 33893-240FS', 'Gaucho 600FS', 'Premise (insecticide)', 'EPA PEsticide Chemical Code 129099', 'Senator (neonicotinoid)', 'Confidor 200 O-TEQ', 'Confidor 240 O-TEQ', 'Bayer Brand of Imidacloprid', '1-(2-Chloro-5-pyridylmethyl)-2-(nitroimino)imidazolidine', 'SCHEMBL22278', 'UNII-3BN7M937V8', 'CCRIS 9318', 'CHEBI:39168', 'YWTYJOPNNQFBPC-UHFFFAOYSA-', 'AMY8616', 'AGST 03001', '1-(6-chloro-3-pyridylmethyl)-N-nitroimidazolidin-2-ylideneamine', 'ALBB-017950', 'HY-B0838', 'Tox21_111298', 'Tox21_113358', 'Tox21_301028', 'MFCD01721131', 'STK786692', '1H-Imidazol-2-amine, 4,5-dihydro-1-((6-chloro-3-pyridinyl)methyl)-N-nitro-', '2-Imidazolidinimine, 1-[(6-chloro-3-pyridinyl)methyl]-N-nitro-, (2E)-', 'AKOS005622077', 'Tox21_111298_1', 'AEF 106464', 'CS-6904', 'DB11421', 'LD-0259', 'Bayer Advanced Season-Long Grub control', 'NCGC00163736-01', 'NCGC00163736-02', 'NCGC00163736-03', 'NCGC00163736-04', 'NCGC00254930-01', 'Imidacloprid 10 microg/mL in Acetonitrile', 'AE-F 106464-00GR01B0', 'Imidacloprid 100 microg/mL in Acetonitrile', 'EC 428-040-8', 'EN300-26486241', 'Z2859045865', '1-(6-Chloropyridin-3-ylmethyl)-N-nitroimidazolidin-2-ylidenamine', '(2E)-1-[(6-chloro-3-pyridinyl)methyl]-N-nitro-2- Imidazolidinimine', '(2E)-1-[(6-Chloro-3-pyridinyl)methyl]-N-nitro-2-iImidazolidinimine', '2-CHLORO-5-{[2-(NITROIMINO)IMIDAZOLIDIN-1-YL]METHYL}PYRIDINE', '(2E)-1-[(6-Chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine (imidachloprid)', '1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine, 9CI', '2-{1-[(6-chloro-3-pyridyl)methyl]tetrahydro-2H-imidazol-2-yliden}-1-oxo-1-hydraziniumolate', '105827-78-9', 'Imidacloprid', '138261-41-3']	255.052302	0.6331899999999997	both	mcebio	pluskal_mce_1D2_O16_id
ZVGNESXIJDCBKN-UUEYKCAUSA-N	ZVGNESXIJDCBKN	CCc1c(C(=O)OC2C(C)OC(OCC3=CC=CCC(O)C(C)=CC(CC)C(OC4OC(C)(C)C(OC(=O)C(C)C)C(O)C4O)C(C)=CC(C)=CCC(C(C)O)OC3=O)C(OC)C2O)c(O)c(Cl)c(O)c1Cl	CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl	Fidaxomicin	['Fidaxomicin', 'Tiacumicin B', 'Dificid', 'Dificlir', '873857-62-6', 'Lipiarmicin', 'Lipiarmycin', 'OPT-80', 'Clostomicin B1', 'Difimicin', 'PAR-101', 'R-Tiacumicin B', 'Lipiarmycin A 3', 'Lipiarrmycin', 'UNII-Z5N076G8YQ', 'PAR 01', 'Z5N076G8YQ', 'Fidaxomicin (Dificid)', 'BRN 5228707', 'Lipiarmycin A3', 'DTXSID901016415', '(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate', 'Fidaxomicin [USAN]', 'Fidaxomicin [USAN:INN]', 'CHEBI:68590', 'fidaxomicine', 'fidaxomicinum', 'Fidaxomicina', 'Clostomycin B1', 'FIDAXOMICIN [MI]', 'FIDAXOMICIN [INN]', 'FIDAXOMICIN [JAN]', 'FIDAXOMICIN [VANDF]', 'FIDAXOMICIN [WHO-DD]', '56645-60-4', 'CHEMBL1255800', 'SCHEMBL10000818', 'Fidaxomicin, >=98% (HPLC)', 'GTPL10909', 'A07AA12', 'FIDAXOMICIN [ORANGE BOOK]', 'DTXCID801474599', 'FI8', 'AKOS040758974', 'DB08874', '1ST169310', 'F1216', 'OPT-80;PAR-101;Clostomicin B1;Tiacumicin B', 'EN300-21995976', 'Q5446672', '(3E,5E,8S,9E,11S,12R,13E,15E,18S)-3-(((6-Deoxy-4-O-(3,5-dichloro-2-ethyl-4,6-dihydroxybenzoyl)-2-O-methyl-beta-D-mannopyranosyl)oxy)methyl)-12-((6-deoxy-5-C-methyl-4-O-(2-methylpropanoyl)-beta-D-lyxo-hexopyranosyl)oxy)-11-ethyl-8-hydroxy-18-((1R)-1-hydroxyethyl)-9,13,15-trimethyloxacyclooctadeca-3,5,9,13,15-pentaen-2-one', '[(2R,3S,4S,5S,6R)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate', 'MFCD27976367', 'OPT-80; PAR-101', 'Fidaxomicin', 'Fidaxomicin', '873857-62-6']	1056.425221	5.200160000000007	negative	mcebio	pluskal_mce_1D2_O16_id
PJDFLNIOAUIZSL-UHFFFAOYSA-N	PJDFLNIOAUIZSL	C=CC(N)CCC(=O)O	C=CC(N)CCC(=O)O	vigabatrin	['vigabatrin', '4-aminohex-5-enoic acid', '60643-86-9', 'Sabril', '68506-86-5', '4-Amino-5-hexenoic acid', 'gamma-Vinyl GABA', 'Vigabatrine', '5-Hexenoic acid, 4-amino-', 'gamma-Vinyl-GABA', 'gamma Vinyl GABA', 'Vigabatrinum', 'MDL-71754', '4-Aminohexenoic acid', 'gamma-Vinyl-gamma-Aminobutyric Acid', 'RMI-71754', 'C6H11NO2', 'CPP-109', 'GVG', 'MDL 71,754', 'CPP109', '(+/-)-Vigabatrin', 'VINYL GAMMA-AMINOBUTYRIC ACID', 'GR120KRT6K', '(+/-)-gamma-Vinyl GABA', '(+/-)-gamma-Vinyl-GABA', 'CHEMBL89598', 'DTXSID4041153', 'CHEBI:63638', 'Vigabatrine [French]', 'Vigabatrinum [Latin]', '(+/-)-4-aminohex-5-enoic acid', 'Vigabatrina [Spanish]', 'MFCD00274577', 'NCGC00016087-06', 'Vigabatrina', 'Sabrilex', 'Sabril (TN)', 'Vigabatrin [USAN:INN:BAN]', 'RMI-71890', 'MDL 71754', 'RMI 71754', '4-aminohex-5-enoic acid/S(+)-Gamma-VIGABATRIN', 'Hexenoic acid, 4-amino', 'SR-01000075653', 'UNII-GR120KRT6K', '(+-)-gamma-Vinyl GABA', '4-Amino-hex-5-enoic acid', 'Kigabeq', 'rac-Vigabatrin', 'MFCD00274076', '(1)-4-Aminohex-5-enoic acid', 'CPP 109', '(R,S)-4-Amino-5-hexenoic acid', 'Vigabatrin [INN]', 'Prestwick_837', '-Vinyl-GABA', 'EINECS 270-929-6', '.gamma.-vinyl GABA', '.gamma.-Vinyl-GABA', 'Spectrum_000368', '4-amino-5-hexenoicacid', 'SpecPlus_000664', 'VIGABATRIN [MI]', '(y)-gamma-Vinyl GABA', 'VIGABATRIN [JAN]', 'Prestwick0_000501', 'Prestwick1_000501', 'Prestwick2_000501', 'Prestwick3_000501', 'Spectrum3_001825', 'VIGABATRIN [USAN]', '(?)-gamma-Vinyl GABA', 'VIGABATRIN [VANDF]', 'Biomol-NT_000247', 'V 8261', 'VIGABATRIN [MART.]', 'VIGABATRIN [USP-RS]', 'VIGABATRIN [WHO-DD]', 'Lopac0_001277', 'M071754', 'SCHEMBL26714', 'BSPBio_000421', 'BSPBio_003469', 'KBioSS_000848', 'Vigabatrin (JAN/USP/INN)', '(A+/-)-gamma-Vinyl GABA', 'DivK1c_006760', 'SPECTRUM1502036', '(+/-)-?-Vinyl GABA', 'SPBio_002342', '(+/-)-4-Aminohexenoic acid', 'BPBio1_000465', 'BPBio1_000925', 'GTPL4821', 'DTXCID2021153', 'VIGABATRIN [ORANGE BOOK]', 'Vinyl .gamma.-aminobutyric Acid', 'HSDB 8395', 'KBio1_001704', 'KBio2_000848', 'KBio2_003416', 'KBio2_005984', 'KBio3_002973', 'VIGABATRIN, (+/-)-', 'AMY6474', 'VIGABATRIN [EP MONOGRAPH]', 'S(+)-4-AMINOHEXENOICACID', 'HMS1569F03', 'HMS2094M21', 'HMS2096F03', 'HMS3263P16', 'VIGABATRIN [USP MONOGRAPH]', 'BCP16220', 'Tox21_110301', 'Tox21_501277', 'BDBM50118886', 'HB0868', 'AKOS015854596', 'CCG-205350', 'CS-0791', 'DB01080', 'LP01277', 'SDCCGSBI-0051243.P004', '.gamma.-Vinyl-.gamma.-aminobutyric acid', 'NCGC00016087-03', 'NCGC00016087-04', 'NCGC00016087-05', 'NCGC00016087-07', 'NCGC00016087-08', 'NCGC00016087-09', 'NCGC00016087-11', 'NCGC00016087-22', 'NCGC00024802-02', 'NCGC00024802-03', 'NCGC00024802-04', 'NCGC00024802-05', 'NCGC00024802-06', 'NCGC00261962-01', 'AS-11778', 'HY-15399', 'SY263247', 'SBI-0051243.P003', '( inverted question mark)-gamma-Vinyl GABA', 'CAS-68506-86-5', 'AB00053309', 'EU-0101277', 'FT-0675811', 'FT-0675812', 'FT-0700968', 'gamma-Vinyl GABA; 4-Amino-5-hexenoic acid', 'NS00000678', 'C07500', 'D00535', 'EN300-245587', 'AB00053309_04', 'A853593', 'Q421663', 'Q-201924', 'SR-01000075653-1', 'SR-01000075653-4', 'SR-01000075653-6', 'BRD-A07893380-001-01-6', 'Z1255431434', 'Vigabatrin, European Pharmacopoeia (EP) Reference Standard', 'Vigabatrin, United States Pharmacopeia (USP) Reference Standard', 'DB-117820', '1391054-02-6', 'Vigabatrin (hydrochloride)', 'Vigabatrin Hydrochloride', 'vigabatrin HCl', '4-aminohex-5-enoic acid;hydrochloride', '4-Aminohex-5-enoic acid hydrochloride', 'rac-Vigabatrin Hydrochloride', 'CHEMBL4303352', 'SCHEMBL20659806', '4-Aminohex-5-enoicacidhydrochloride', 'BCP16218', 'HY-B0033', '(c)(3/4)-Vinyl-GABA hydrochloride', 'AKOS026749798', 'AT26958', 'MS-22902', '4-Amino-5-hexenoic acid hydrochloride (1:1)', 'EN300-245869', 'A907967', 'γ-Vinyl-GABA (hydrochloride)', 'vigabatrin', 'Vigabatrin (hydrochloride)', '1391054-02-6']	129.078979	0.3645	positive	mcebio	pluskal_mce_1D2_O16_id
WLDWSGZHNBANIO-UHFFFAOYSA-N	WLDWSGZHNBANIO	CC(=O)c1c(O)ccc(O)c1	CC(=O)c1c(O)ccc(O)c1	490-78-8	"['490-78-8', ""2',5'-DIHYDROXYACETOPHENONE"", '1-(2,5-Dihydroxyphenyl)ethanone', '2,5-Dihydroxyacetophenone', '2-Acetylhydroquinone', 'Quinacetophenone', 'Acetylhydroquinone', 'Ethanone, 1-(2,5-dihydroxyphenyl)-', 'Acetylquinol', '1-(2,5-dihydroxyphenyl)ethan-1-one', 'MFCD00002343', ""Acetophenone, 2',5'-dihydroxy-"", '1-Acetyl-2,5-dihydroxybenzene', 'NSC 3759', '2,5-Dihydroxy-1-acetylbenzene', 'K1H7QH11ZH', 'ghl.PD_Mitscher_leg0.355', ""2', 5'-Dihydroxyacetophenone"", '2-Acetyl-1,4-dihydroxybenzene', '2,5-Dihydroxyphenyl methyl ketone', 'NSC-3759', ""2',5'-Dihydroxy acetophenone"", 'EINECS 207-716-4', 'UNII-K1H7QH11ZH', 'BRN 0637903', 'AI3-18221', 'NSC3759', '2-acetyl hydroquinone', '2-acetyl-hydroquinone', 'monoacetyl hydroquinone', '2,5 -dihydroxyacetophenone', 'WLN: QR CQ BV1', '2,5-Dihydroxy acetophenone', ""Acetophenone,5'-dihydroxy-"", '2`,5`-Dihydroxyacetophenone', 'Ethanone,5-dihydroxyphenyl)-', '4-08-00-01803 (Beilstein Handbook Reference)', 'BIDD:ER0488', 'SCHEMBL108053', ""2',5'-Dihydroxy-Acetophenone"", 'CHEMBL2348532', 'DTXSID9060077', 'CHEBI:173647', '1-(2,5-dihydroxyphenyl)-ethanone', '2-ACETYL-1,4-BENZENEDIOL', '2-ACETYLHYDROQUINONE [INCI]', 'AMY27936', 'STR02363', '1-(2,5-dihydroxy-phenyl)-ethanone', ""2',5'-Dihydroxyacetophenone, 97%"", 'BBL027378', 's9374', 'STL199230', 'AKOS000120785', 'CCG-266221', 'CS-W001174', 'FS-3211', 'HY-W001174', '1-(2,5-Dihydroxyphenyl)ethanone, 9CI', 's12309', 'AC-19701', 'SY011591', 'D1955', 'DHAP, 2-Acetylhydroquinone, Quinacetophenone', 'NS00031851', 'EN300-17127', 'A827653', 'AE-641/00693054', 'Q-200196', 'Q27281823', 'Z56889030', 'F3139-0239', '2 inverted exclamation mark ,5 inverted exclamation mark -Dihydroxyacetophenone', 'InChI=1/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H', '2-5-dihydroxyacetophenone', 'ACT00481', 'ALBB-019961', 'FT-0610380', '490-78-8', '2,5-Dihydroxyacetophenone', '490-78-8']"	152.047344	0.32087	negative	mcebio	pluskal_mce_1D2_O16_id
JWVYQQGERKEAHW-UHFFFAOYSA-N	JWVYQQGERKEAHW	O=c1ccc2c(o1)c(O)c1occc1c2	O=c1ccc2c(o1)c(O)c1occc1c2	Xanthotoxol	['Xanthotoxol', '2009-24-7', '8-Hydroxypsoralen', '8-Hydroxypsoralene', 'Psoralen, 8-hydroxy-', '7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-', '9-Hydroxy-7H-furo[3,2-g]chromen-7-one', '9-hydroxyfuro[3,2-g]chromen-7-one', '8-Hydroxyfuranocoumarin', '9-Hydroxy-7H-furo(3,2-g)(1)benzopyran-7-one', 'NSC401269', '7H-Furo[3,2-g][1]benzopyran-7-one,9-hydroxy-', '7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-', '6,7-Dihydroxy-5-benzofuranacrylic acid gamma-lactone', 'CHEBI:15709', '8RL486L8A5', '9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one', 'NSC-401269', '5-Benzofuranacrylic acid, 6,7-dihydroxy-, gamma-lactone', 'XANTHOTOL', '5-Benzofuranacrylic acid, 6,7-dihydroxy-, .delta.-lactone', '2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-, .delta.-lactone', 'NSC 401269', 'Xanthotoxol (6CI)', 'EINECS 217-923-1', 'BRN 0189491', 'Xanthoxol', '8-hydroxy-psoralen', '8-Hydroxyanthotoxol', '8-hydroxyfurocoumarin', '8-hydroxyfurocoumarins', '9-hydroxy-furo[3,2-g]chromen-7-one', 'Xanthotol; Xanthotoxol', '8-hydroxyfuranocoumarins', 'an 8-hydroxyfurocoumarin', '7H-Furo[3, 9-hydroxy-', 'CHEMBL1192', '5-19-06-00014 (Beilstein Handbook Reference)', 'MLS002472938', 'SCHEMBL499269', 'UNII-8RL486L8A5', 'DTXSID50173910', 'HMS2267B05', 'HMS3886P18', 'BDBM50361378', 'MFCD00017408', 's9174', 'AKOS000276803', 'CCG-266594', 'CS-8023', 'NCGC00247457-01', 'AC-12979', 'AC-34294', 'BS-21947', 'HY-30152', 'SMR001397046', '9-hydroxy-2H-furo[3,2-g]chromen-2-one', 'DB-045082', 'NS00026515', '9-Hydroxy-7H-furo[3,2-g]chromen-7-one #', 'C00841', 'H10450', 'A879846', 'Q4021722', 'W-201757', '9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI', '2-Propenoic acid,7-dihydroxy-5-benzofuranyl)-, .delta.-lactone', '6-(3,4-Dichlorophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', 'InChI=1/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13', 'FT-0633974', 'A14771', 'Xanthotoxol', 'Xanthotoxol', '2009-24-7']	202.026609	1.82544	missing	mcebio	pluskal_mce_1D2_O16_id
DGMKFQYCZXERLX-UHFFFAOYSA-N	DGMKFQYCZXERLX	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1	proglumide	['proglumide', '6620-60-6', '4-benzamido-5-(dipropylamino)-5-oxopentanoic acid', 'Binoside', 'Xylamide', 'dl-proglumide', 'Nulsa', 'Gastrotopic', 'Midelid', 'Ulcutin', 'Milid', 'Xyde', 'Proglumidum', 'Proglumida', 'Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-', 'Promid', 'W-5219', '(+-)-4-Benzamido-N,N-dipropylglutaramic acid', 'CR-242', 'NSC-757841', 'Glutaramic acid, 4-benzamido-N,N-dipropyl-, DL-', 'Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-, (+-)-', '4-(benzoylamino)-5-(dipropylamino)-5-oxopentanoic acid', 'CHEMBL316561', 'EPL8W5565D', 'DTXSID7023516', 'CHEBI:32058', 'Milide', 'DTXCID003516', 'Proglumidum [INN-Latin]', 'Proglumida [INN-Spanish]', 'Promide (parasympatholytic)', 'CR 242', 'Xylamide (gastroprotective agent)', 'SR-01000002970', 'EINECS 229-567-4', '242 DL', 'W 5219', 'BRN 4151696', 'UNII-EPL8W5565D', 'racemic proglumide', '(RS)-proglumide', 'Proglumide,(S)', 'Proglumide [USAN:INN:BAN:JAN]', 'NCGC00016676-01', '(+-)-proglumide', 'Prestwick_602', 'CAS-6620-60-6', 'Nulsa (TN)', 'Spectrum_001332', 'PROGLUMIDE [MI]', 'DL-4-benzamido-N,N-dipropylglutaramic acid', 'PROGLUMIDE [INN]', 'PROGLUMIDE [JAN]', 'Prestwick0_000240', 'Prestwick1_000240', 'Prestwick2_000240', 'Prestwick3_000240', 'Spectrum2_001406', 'Spectrum3_001444', 'Spectrum4_000425', 'Spectrum5_001591', 'PROGLUMIDE [USAN]', 'PROGLUMIDE [MART.]', '(+/-)-4-Benzamido-N,N-dipropylglutaramic acid', 'PROGLUMIDE [WHO-DD]', 'Lopac0_000832', 'SCHEMBL93339', 'BSPBio_000319', 'BSPBio_002907', 'GTPL893', 'KBioGR_000750', 'KBioSS_001812', 'MLS002154246', 'DivK1c_000684', 'SPECTRUM1501119', 'SPBio_001452', 'SPBio_002240', 'AMY374', 'BPBio1_000351', 'Proglumide (JP17/USAN/INN)', 'SCHEMBL19994752', 'CHEBI:76266', 'HMS502C06', 'KBio1_000684', 'KBio2_001812', 'KBio2_004380', 'KBio2_006948', 'KBio3_002407', 'NINDS_000684', 'HMS1568P21', 'HMS1921F19', 'HMS2092D13', 'HMS2095P21', 'HMS2235B24', 'HMS3262H05', 'HMS3369D14', 'HMS3712P21', 'Pharmakon1600-01501119', 'HY-B1330', 'Tox21_110557', 'Tox21_500832', 'BDBM50014888', 'CCG-39024', 'MFCD00055071', 'NSC757841', 'AKOS015895810', 'Tox21_110557_1', 'AC-1274', 'CS-8029', 'DB13431', 'KS-1212', 'LP00832', 'NSC 757841', 'SDCCGSBI-0050809.P004', '4-Benzamido-N,N-dipropylglutaramic acid', 'IDI1_000684', 'N2-Benzoyl-N,N-dipropyl-alpha-glutamine', 'NCGC00015623-03', 'NCGC00015623-04', 'NCGC00015623-05', 'NCGC00015623-06', 'NCGC00015623-07', 'NCGC00015623-10', 'NCGC00015623-14', 'NCGC00094163-01', 'NCGC00094163-02', 'NCGC00094163-03', 'NCGC00094163-04', 'NCGC00261517-01', '24485-90-3', 'BP166197', 'SMR001233513', 'SBI-0050809.P003', 'N(2)-benzoyl-N,N-dipropyl-alpha-glutamine', 'AB00052206', 'EU-0100832', 'M-001', 'NS00004778', 'N2-(phenylcarbonyl)-N,N-dipropyl-a-glutamine', '4-Benzoylamino-4-dipropylcarbamoyl-butyric acid', 'D01818', 'G12126', 'rac-N(2)-benzoyl-N,N-dipropyl-alpha-glutamine', 'AB00052206_08', '4-Benzoylamino-5-dipropylamino-5-oxopentanoic acid', 'N~2~-(phenylcarbonyl)-N,N-dipropyl-alpha-glutamine', 'Q7248362', 'SR-01000002970-2', 'SR-01000002970-4', 'SR-01000002970-7', 'W-104770', 'BRD-A44863528-001-05-8', 'BRD-A44863528-001-08-2', '4-(Benzoylamino)-5-(dipropylamino)-5-oxo-pentanoic Acid', 'PENTANOIC ACID, 4-(BENZOYLAMINO)-5-(DIPROPYLAMINO)-5-OXO-, (+/-)-', 'Progumide', 'FT-0654938', '4-(Benzoylamino)-5-(dipropylamino)-5-oxovaleric acid', 'proglumide', 'Proglumide', '6620-60-6']	334.189257	2.24369	both	mcebio	pluskal_mce_1D2_O16_id
CMUNUTVVOOHQPW-LURJTMIESA-O	CMUNUTVVOOHQPW	C[N+]1(C)CCCC1C(=O)O	C[N+]1(C)CCC[C@H]1C(=O)O	1,1-DIMETHYL-PROLINIUM	['1,1-DIMETHYL-PROLINIUM', 'N,N-dimethyl-L-prolinium', 'N,N-dimethylproline', '(2S)-2-carboxy-1,1-dimethylpyrrolidinium', '1,1-Dimethyl-L-prolinium', '51705-67-0', '8DQ7SQ4VA9', '(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid', 'UNII-8DQ7SQ4VA9', 'Pyrrolidinium, 2-carboxy-1,1-dimethyl-, (S)-', '1sw1', '2b4m', 'Prestwick0_000622', 'Prestwick1_000622', 'Prestwick2_000622', 'Prestwick3_000622', 'BSPBio_000584', 'SCHEMBL578113', 'SPBio_002803', 'BPBio1_000644', 'CHEBI:44813', 's3771', 'AC-34740', 'SR-05000002246', 'SR-05000002246-2', 'Q27104541', '471-87-4', '(S)-2-carboxy-1,1-dimethylpyrrolidinium', 'stachydrine', 'proline betaine', 'L-proline betaine', '(S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate', 'methyl hygrate betaine', 'N,N-dimethyl-L-proline', '(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate', '(S)-2-Carboxylato-1,1-dimethylpyrrolidinium', 'L-stachydrine', 'Prestwick-08G03', 'CHEBI:35280', '(2S)-1,1-dimethylpyrrolidinium-2-carboxylate', 'S1L688345C', 'Pyrrolidinium, 2-carboxy-1,1-dimethyl-, inner salt, (2S)-', 'UNII-S1L688345C', '(-)-Stachydrine', 'EINECS 207-445-1', 'CADABINE', 'N,N-dimethyl L-proline', 'STACHYDRINE [MI]', '1-Methylproline methylbetaine', 'SCHEMBL232688', '(2S)-2-Carboxy-1,1-dimethylpyrrolidinium inner salt', 'HYGRIC ACID METHYLBETAINE', 'CHEMBL1456892', 'DTXSID20963744', 'HY-N0298', 'MFCD09837899', 'AKOS006237373', 'CCG-266166', 'CS-6251', 'DB04284', 'NCGC00016999-01', 'NCGC00163626-01', 'NCGC00163626-02', 'AS-66917', 'AB00514653', '(2S)-1,1-dimethyl-2-pyrrolidin-1-iumcarboxylate', 'A827165', 'Q-100498', 'Q27104306', '1,1-DIMETHYL-PROLINIUM', 'Stachydrine', '471-87-4']	144.101905	0.3097999999999998	positive	mcebio	pluskal_mce_1D2_O16_id
SGRYPYWGNKJSDL-UHFFFAOYSA-N	SGRYPYWGNKJSDL	CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O	CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O	amlexanox	['amlexanox', '68302-57-8', 'Amoxanox', 'Aphthasol', '2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid', 'Amlenanox', 'Elics', 'AA-673', 'Amlexanoxo', 'Amlexanoxum', 'Amlexanoxum [Latin]', 'Amlexanoxo [Spanish]', 'CHX 3673', 'aphtheal', 'CHX-3673', 'AA 673', '2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid', '2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid', 'CCRIS 2686', 'UNII-BRL1C2459K', '2-Amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid', 'BRN 0556384', 'BRL1C2459K', 'CHEBI:31205', 'MFCD00864790', '2-Amino-7-isopropyl-5-oxo-5H-chromeno-[2,3-b]pyridine-3-carboxylic acid', 'AA673;Amoxanox;CHX3673', 'DTXSID2022595', '2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid', 'Amlexanoxum (Latin)', '2-Amino-7-(1-methylethyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid', '5H-(1)Benzopyrano(2,3-b)pyridine-3-carboxylic acid, 2-amino-7-(1-methylethyl)-5-oxo-', 'NCGC00167472-01', 'Amlexanox [USAN:INN:JAN]', 'AMLEXANOX (MART.)', 'AMLEXANOX [MART.]', 'DTXCID902595', 'Aptheal', 'Apthera', 'OraRinse', 'OraDisc A', '2-Amino-7-isopropyl-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid', 'Aphthasol (TN)', 'ANW', 'SMR000466352', 'CAS-68302-57-8', 'Solfa (TN)', '4wbo', '2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno(2,3-b)pyridine-3-carboxylic acid', '2-Amino-7-(1-methylethyl)-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid', '5H-[1]Benzopyrano[2,3-b]pyridine-3-carboxylic acid, 2-amino-7-(1-methylethyl)-5-oxo-', 'Amlexanox [USAN:INN:BAN:JAN]', 'Amlexanox- Bio-X', '2-amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3b)pyridine-3-carboxylic acid', 'AA-673(Amlexanox)', 'AMLEXANOX [INN]', 'AMLEXANOX [JAN]', 'AMLEXANOX [MI]', 'AMLEXANOX [USAN]', 'AMLEXANOX [VANDF]', 'AMLEXANOX [WHO-DD]', 'CHEMBL1096', 'SCHEMBL29642', 'MLS000759466', 'MLS001424059', 'MLS006010129', 'BIDD:GT0709', 'US10214536, Amlexanox', 'GTPL7113', 'Amlexanox (JP17/USAN/INN)', 'AMLEXANOX [ORANGE BOOK]', 'Amlexanox, >=98% (HPLC)', 'A01AD07', 'R03DX01', 'WLZ3532', 'BDBM357857', 'HMS2051F13', 'HMS2235M08', 'HMS3393F13', 'HMS3715B14', 'BCP28222', 'HY-B0713', 'Tox21_112476', '2-Amino-7-isopropyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic Acid', 's3648', '2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylicacid', 'AKOS015900498', 'Tox21_112476_1', 'AC-1192', 'CCG-100953', 'DB01025', 'DS-1396', 'NC00203', 'NCGC00167472-02', 'NCGC00167472-03', 'NCGC00167472-14', 'BA164161', 'SY053135', '1ST163085', 'NS00068066', 'D01828', 'AB00639947-06', 'AB00639947_08', 'EN300-7361924', 'A836094', 'L001037', 'Q695611', 'Amlexanox, United States Pharmacopeia (USP) Reference Standard', '2-Amino-7-isopropyl-5-oxo-5H-[1]benzopyrano[2,3-b] pyridine-3-carboxylic acid', '2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid;Amlexanox', '2-Amino-7-(1-methylethyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic Acid Amoxanox AA-673 CHX-3673 Aphthasol Elics Solfa', '5H-(1)BENZOPYRANO(2,3-.BETA.)PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-7-(1-METHYLETHYL)-5-OXO-', '5H-(1)BENZOPYRANO(2,3-beta)PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-7-(1-METHYLETHYL)-5-OXO-', 'CHX3673', 'AA673', 'FT-0641176', 'AA673; Amoxanox; CHX3673', 'amlexanox', 'Amlexanox', '68302-57-8']	298.095357	2.29802	both	mcebio	pluskal_mce_1D2_O17_id
HCUARRIEZVDMPT-UHFFFAOYSA-N	HCUARRIEZVDMPT	O=C(O)c1cc2ccccc2[nH]1	O=C(O)c1cc2ccccc2[nH]1	Indole-2-carboxylic acid	['Indole-2-carboxylic acid', '1H-Indole-2-carboxylic acid', '1477-50-5', '2-Carboxyindole', '2-Indolecarboxylic acid', 'MFCD00005611', 'Indol-2-Carboxylic Acid', '2-INDOLYLFORMIC ACID', 'NSC 16598', '1H-indole-2-carboxylicacid', 'Indole-2-carboxylicAcid-13C', 'CHEMBL278390', '137497-03-1', 'N-[4-(2-Pyridinyl)-2-thiazolyl]-2-pyridinamine', '1H-Indolecarboxylic acid', '1H-Indole-2-carboxylic', 'EINECS 216-030-4', 'carboxyindole', '2-Indolecarboxylate', 'ICB', 'indolecarboxylic acid', 'indole carboxylic acid', '2-carboxy-1H-indole', '2-indolcarboxylic acid', 'Spectrum_001485', '2-indol carboxylic acid', 'SpecPlus_000676', 'indole_2_carboxylic_acid', 'Spectrum2_000021', 'Spectrum3_000943', 'Spectrum4_001042', 'Spectrum5_001735', '1H-2-indolecarboxylic acid', 'SCHEMBL1935', '1H-indol-2-carboxylic acid', 'Oprea1_557882', 'KBioGR_001304', 'KBioSS_001965', 'MLS002207203', 'DivK1c_006772', 'SPECTRUM1502082', 'SPBio_000081', '1H-indole-2-carbons&#xe4;ure', '2-INDOLE CARBOXYLIC ACID', 'HCUARRIEZVDMPT-UHFFFAOYSA-', 'Indole-2-carboxylic acid, 98%', 'KBio1_001716', 'KBio2_001965', 'KBio2_004533', 'KBio2_007101', 'KBio3_002006', 'AMY2735', 'DTXSID20163782', 'CHEBI:169990', 'HMS1921H22', 'BCP00082', 'CS-M1850', 'HY-I0096', 'NSC16598', 'STR02479', 'BDBM50004955', 'CCG-39889', 'NSC-16598', 's6228', 'AKOS000121595', 'AB00454', 'AC-3062', 'CG-0515', 'SDCCGMLS-0065971.P001', 'NCGC00094957-01', 'NCGC00094957-02', 'SMR000112260', 'SY003715', 'A3232', 'I0332', 'NS00015137', 'EN300-16592', 'I-2300', 'AQ-776/40177767', 'SR-01000392684', 'SR-01000392684-1', 'Q27461367', 'Z56347139', 'F0451-0610', '1H-Indole-2-carboxylic acid; compound with 1H-indole-2-carboxylic acid', 'InChI=1/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)', 'ACT06982', 'STK001808', 'DB-011564', 'BB 0242376', 'FT-0627213', 'FT-0627228', 'FT-0651889', 'Indole-2-carboxylic acid', 'Indole-2-carboxylic acid', '1477-50-5']	161.047678	1.3829699999999998	negative	mcebio	pluskal_mce_1D2_O17_id
AHMMSNQYOPMLSX-CNQKSJKFSA-N	AHMMSNQYOPMLSX	C=CCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C	C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	Boldenone undecylenate	['Boldenone undecylenate', '13103-34-9', 'Equipoise', 'Vebonol', 'Parenabol', 'Boldenone 10-undecenoate', '17b-[(1-Oxo-10-undecenyl)oxy]-androsta-1,4-dien-3-one', 'BA-29038', 'UNII-ZS6D2ITA30', 'ZS6D2ITA30', 'Androstadienolone undecylenate', 'Boldenone undecylenate [USAN]', 'BA 29038', '17beta-Hydroxyandrosta-1,4-dien-3-one 10-undecenoate', 'Androsta-1,4-dien-3-one, 17-[(1-oxo-10-undecenyl)oxy]-, (17b)-', '17b-((1-Oxo-10-undecenyl)oxy)-androsta-1,4-dien-3-one', 'EINECS 236-024-5', 'BRN 2402671', 'DTXSID00156854', 'Androsta-1,4-diene-3-one, 17-((1-oxo-10-undecenyl)oxy)-, (17beta)-', 'Boldenone undec-10-enoate', 'Boldenone undecylenate (USAN)', 'ANDROSTA-1,4-DIEN-3-ONE, 17-beta-HYDROXY-, 10-UNDECENOATE', 'BOLDENONE UNDECENOATE (MART.)', 'BOLDENONE UNDECENOATE [MART.]', 'Androsta-1,4-dien-3-one, 17-((1-oxo-10-undecenyl)oxy)-, (17-beta)-', '(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl undec-10-enoate', 'Equipoise (Veterinary)', 'Equipoise (TN)', 'Boldenone undecenoate', '3-oxo-1,4-androstadiene-17-ol undecylenate', '17 beta-hydroxyandrosta-1,4-dien-3-one 10-undecenoate', 'CHEMBL2106059', 'DTXCID5079345', 'SCHEMBL21804358', 'ANDROSTA-1,4-DIENE-3-ONE, 17-((1-OXO-10-UNDECENYL)OXY)-, (17.BETA.)-', 's3715', 'AKOS016003765', 'BOLDENONE 10-UNDECENOATE [MI]', 'CCG-269262', 'CS-1418', 'DB14639', 'NCGC00378669-02', 'AC-28715', 'AS-33134', 'HY-17434', 'BOLDENONE UNDECYLENATE [GREEN BOOK]', 'NS00024141', 'D03145', 'Boldenone Undecylenate (1.0mg/ml in Acetonitrile)', 'Boldenone Undecylenate 1.0 mg/ml in Acetonitrile', 'W-108342', '3-OXOANDROSTA-1,4-DIEN-17-YL 10-UNDECENOATE', 'Q27295867', '[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-10-enoate', 'MFCD00079126', 'Boldenone undecylenate', 'Boldenone Undecylenate', '13103-34-9']	452.329045	7.512900000000009	positive	mcebio	pluskal_mce_1D2_O17_id
CJAOGUFAAWZWNI-UHFFFAOYSA-N	CJAOGUFAAWZWNI	CN(C)c1ccc(N(C)C)cc1	CN(C)c1ccc(N(C)C)cc1	100-22-1	"['100-22-1', ""N,N,N',N'-TETRAMETHYL-P-PHENYLENEDIAMINE"", ""Wurster's Blue"", ""Wurster's reagent"", ""N,N,N',N'-Tetramethyl-1,4-phenylenediamine"", 'Tetramethyl-p-phenylenediamine', 'n,n,n,n-tetramethyl-1,4-phenylenediamine', 'p-Bis(dimethylamino)benzene', '1-N,1-N,4-N,4-N-tetramethylbenzene-1,4-diamine', 'MFCD00008309', '1,4-Bis(dimethylamino)benzene', ""1,4-Benzenediamine, N,N,N',N'-tetramethyl-"", 'TL 85', 'Benzene, 1,4-bis(dimethylamino)-', ""p-Phenylenediamine, N,N,N',N'-tetramethyl-"", ""N,N,N',N'-Tetramethyl-p-fenylendiamin"", 'P4P3AC32ZB', ""N,N,N',N'-tetramethylbenzene-1,4-diamine"", 'DTXSID5026124', 'N1,N1,N4,N4-tetramethylbenzene-1,4-diamine', '4-(Dimethylamino)-N,N-dimethylaniline', '27215-51-6', ""N,N,N',N'-Tetramethyl-1,4-Benzenediamine"", ""N,N,N',N'-Tetramethyl-benzene-1,4-diamine"", '1,4-Benzenediamine, N1,N1,N4,N4-tetramethyl-', 'N,N,N inverted exclamation marka,N inverted exclamation marka-Tetramethyl-p-phenylenediamine', 'CCRIS 4728', 'M710', 'EINECS 202-831-6', 'UNII-P4P3AC32ZB', 'N,N,N,N-Tetramethyl-1,4-benzenediamine', 'AI3-51106', ""N,N,N',N'-Tetramethyl-p-fenylendiamin [Czech]"", 'Tetramethyl-p-phenyldiamine', 'SCHEMBL65261', 'DTXCID006124', 'CHEMBL1393325', 'tetramethyl-1,4-phenylenediamine', 'P-BIS(DIMETHYLAMINE)BENZENE', 'AMY25074', 'Tox21_200617', '(4-dimethylaminophenyl)-dimethyl-amine', 'AKOS015889542', 'HY-W021358', 'SB76556', ""Benzenediamine, N,N,N',N'-tetramethyl-"", 'NCGC00091150-01', 'NCGC00091150-02', 'NCGC00091150-03', 'NCGC00258171-01', 'BS-14141', 'CAS-100-22-1', 'SY101111', ""N,N,N',N,-Tetramethyl-p-phenylenediamine"", 'TETRAMETHYL-P-PHENYLENEDIAMINE [MI]', 'CS-0040149', 'NS00015347', 'D81852', 'N1,N1,N4,N4-Tetramethyl-1,4-benzenediamine', 'EN300-1707416', ""N,N,N',N'-Tetramethyl-p-phenylenediamine, 98%"", ""N,N,N\\',N\\'-Tetramethyl-1,4-phenylenediamine"", 'Q408762', ""TETRAMETHYL-P-PHENYLENEDIAMINE, N,N,N',N'-"", 'W-200619', ""N,N,N',N'-TETRAMETHYL-1,4-PHENYLENE-DIAM INE"", ""N,N,N',N'-Tetramethyl-p-phenylenediamine, 99%, powder"", 'FT-0629354', '637-01-4', 'TMPD (dihydrochloride)', ""N,N,N',N'-Tetramethyl-p-phenylenediamine dihydrochloride"", 'N1,N1,N4,N4-tetramethylbenzene-1,4-diamine dihydrochloride', ""N,N,N',N'-Tetramethyl-1,4-phenylenediamine Dihydrochloride"", ""Wurster's reagent dihydrochloride"", 'MFCD00012482', 'TMPD dihydrochloride', ""N,N,N',N'-Tetramethyl-p-phenylenediamine DiHCl"", '66W8HKA51X', 'tetramethyl-p-phenylenediamine dihydrochloride', ""1,4-Benzenediamine, N,N,N',N'-tetramethyl-, dihydrochloride"", ""p-Phenylenediamine, N,N,N',N'-tetramethyl-, dihydrochloride"", 'NSC36730', 'Tetramethyl-p-phenylene diamine hydrochloride', '1,4-Benzenediamine, N1,N1,N4,N4-tetramethyl-, hydrochloride (1:2)', 'NSC-36730', 'UNII-66W8HKA51X', 'EINECS 211-274-8', 'NSC 36730', 'SCHEMBL379125', 'DTXSID2060915', ""N,N,N',N'-Tetramethyl-para-phenylenediamine dihydrochloride"", 'N1,N1,N4,N4-Tetramethyl-1,4-benzenediamine Dihydrochloride', 'AKOS005254702', 'CS-W012861', 'HY-W012145', 'AC-37044', 'AS-14819', 'SY061584', '3-(4-Bromo-1H-pyrazol-1-yl)propanoicacid', 'DB-054526', 'FT-0629355', 'T0151', '1,4-Bis(dimethylamino)benzene dihydrochloride', 'C93498', 'A834480', 'N1,N1,N4,N4-Tetramethylbenzene-1,4-diamine diHCl', 'W-104885', 'Q27264036', 'TETRAMETHYL-1,4-PHENYLENEDIAMINE DIHYDROCHLORIDE', ""N,N,N\\',N\\'-Tetramethyl-p-phenylenediamine dihydrochloride"", ""N,N,N',N'-Tetramethyl-p-phenylenediamine dihydrochloride(TMPD)"", '1-N,1-N,4-N,4-N-tetramethylbenzene-1,4-diamine;dihydrochloride', ""N,N,N',N'-TETRAMETHYL-1,4-BENZENEDIAMINE DIHYDROCHLORIDE"", ""N,N,N',N'-Tetramethyl-p-phenylenediamine dihydrochloride, >=95%, powder"", ""N,N,N',N'-Tetramethyl-p-phenylenediamine dihydrochloride, >=97.0% (AT)"", '100-22-1', 'TMPD (dihydrochloride)', '637-01-4']"	164.131349	1.0573799999999998	positive	mcebio	pluskal_mce_1D2_O17_id
ZAPRLADYRFPQSH-UHFFFAOYSA-N	ZAPRLADYRFPQSH	CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1	CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1	Parcetasal	"['Parcetasal', '87549-36-8', 'MR-897', 'Parcetasal [INN]', 'N-[4-[(2-methyl-4-oxo-1,3-benzodioxin-2-yl)oxy]phenyl]acetamide', '3LSZ7869T2', 'MR 897', 'Parcetasalum', 'Parcetasalum [INN-Latin]', 'UNII-3LSZ7869T2', 'PARCETASAL [WHO-DD]', 'SCHEMBL379733', 'CHEMBL2105451', 'DTXSID30868973', 'HY-U00100', 'AKOS040733957', 'CS-7136', 'MS-24574', 'NS00127119', 'F81806', 'Q27257581', ""(+-)-4'-((2-Methyl-4-oxo-1,3-benzodioxan-2-yl)oxy)acetanilide"", ""(+/-)-4'-((2-METHYL-4-OXO-1,3-BENZODIOXAN-2-YL)OXY)ACETANILIDE"", 'Acetamide, N-(4-((2-methyl-4-oxo-4H-1,3-benzadioxin-2-yl)oxy)-phenyl)-', 'N-(4-((2-Methyl-4-oxo-4H-benzo[d][1,3]dioxin-2-yl)oxy)phenyl)acetamide', 'N-{4-[(2-Methyl-4-oxo-2H,4H-1,3-benzodioxin-2-yl)oxy]phenyl}acetamide', 'ACETAMIDE, N-(4-((2-METHYL-4-OXO-4H-1,3-BENZODIOXIN-2-YL)OXY)PHENYL)-', '149703-47-9', 'Parcetasal', 'Parcetasal', '87549-36-8']"	313.095023	1.58676	both	mcebio	pluskal_mce_1D2_O17_id
HCDAVCLCBXIYPW-QGZVFWFLSA-N	HCDAVCLCBXIYPW	CCOC(=O)CS(=O)(=O)c1ccc(C(CO)NC(=O)c2cc3c(cc(C)c(Cl)c3Cl)n2C)cc1	CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(cc(C)c(Cl)c3Cl)n2C)cc1	BI-4916	['BI-4916', '2244451-48-5', 'CHEMBL4518579', 'ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate', 'SCHEMBL23035701', 'EX-A5586', 'BDBM50519131', 'AKOS040741330', 'MS-29756', 'HY-126253', 'CS-0101051', 'G16902', 'BI-4916', 'BI-4916', '2244451-48-5']	526.073213	2.8931600000000017	both	mcebio	pluskal_mce_1D2_O17_id
RMEDXOLNCUSCGS-UHFFFAOYSA-N	RMEDXOLNCUSCGS	O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	droperidol	['droperidol', '548-73-2', 'Droleptan', 'Dehydrobenzperidol', 'Inapsine', 'Dridol', 'Properidol', 'Sintodril', 'Sintosian', 'Halkan', 'Inapsin', 'Vetkalm', 'Deidrobenzperidolo', 'Inopsin', 'McN-JR-4749', 'Inappin', 'Innovan', 'Innovar', 'Inoval', 'Droperidolo', 'Droperidolum', 'Dehidrobenzperidol', 'Dihidrobenzperidol', 'Dehydrobenzoperidol', 'Leptofen', 'Thalamanol', 'Thalamonal', 'Innovar-vet', 'R-4749', 'McN-JR 4749', 'R 4749', 'NSC 169874', 'Droperidolum [INN-Latin]', 'component of Innovar', '1-(1-(3-(p-Fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone', 'CCRIS 9070', 'HSDB 3320', '1-(1-(4-(p-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone', '3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one', 'R4749', 'EINECS 208-957-8', 'UNII-O9U0F09D5X', 'NSC-169874', 'BRN 0579168', 'CHEBI:4717', 'O9U0F09D5X', 'DTXSID6022973', 'NSC169874', '2H-Benzimidazol-2-one, 1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridinyl)-1,3-dihydro-', 'CHEMBL1108', '1-[1-[3-(p-Fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone', 'MLS000028671', 'DTXCID302973', '1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one', '2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-', 'INNOVAR COMPONENT DROPERIDOL', '5-24-02-00388 (Beilstein Handbook Reference)', 'MFCD00083290', 'DROPERIDOL COMPONENT OF INNOVAR', '1-{1-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1,3-dihydro-benzoimidazol-2-one', 'Droperidol [USAN:USP:INN:BAN:JAN]', 'NCGC00016504-01', 'CAS-548-73-2', 'Droperidolo [DCIT]', 'SMR000058855', 'Droperidolum (INN-Latin)', 'DROPERIDOL (MART.)', 'DROPERIDOL [MART.]', '2-Benzimidazolinone, 1-(1-(3-(p-fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-', 'DROPERIDOL (USP-RS)', 'DROPERIDOL [USP-RS]', 'C22H22FN3O2', '1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridinyl)-1,3-dihydro-2H-benzimidazol-2-one', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl}-2,3-dihydro-1H-benzo[d]imidazol-2-one', 'DROPERIDOL (EP MONOGRAPH)', 'DROPERIDOL [EP MONOGRAPH]', 'Neurolidol', 'DROPERIDOL (USP MONOGRAPH)', 'DROPERIDOL [USP MONOGRAPH]', 'Ina.psi.ne', 'Droperidol (USAN:USP:INN:BAN:JAN)', 'Ina.psi.n', 'Ino.psi.n', '1-[1-[4-(p-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone', '2-Benzimidazolinone, 1-[1-[3-(p-fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl]-', 'Droleptan (TN)', '1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', '3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one', 'SR-05000001546', 'INAPSINE (TN)', '1-(1-[3-(p-fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone', '1-(1-(4-(4-Fluoro-phenyl)-4-oxo-butyl)-1,2,3,6-tetrahydro-pyridin-4-yl)-1,3-dihydro-benzoimidazol-2-one', '1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridinyl)-2,3-dihydro-1H-benzo(d)imidazol-2-one', '1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one', 'Droperidol; 1-[1-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one', 'Prestwick_705', 'Innovar (Salt/Mix)', 'HS-0065', 'Leptanal (Salt/Mix)', 'Leptofen (Salt/Mix)', 'Spectrum_001220', 'Thalamonal (Salt/Mix)', 'DROPERIDOL [MI]', 'DROPERIDOL [INN]', 'DROPERIDOL [JAN]', 'Innovar-vet (Salt/Mix)', 'Opera_ID_1751', 'Prestwick0_000360', 'Prestwick1_000360', 'Prestwick2_000360', 'Prestwick3_000360', 'Spectrum2_001386', 'Spectrum3_001426', 'Spectrum4_000407', 'Spectrum5_001305', 'DROPERIDOL [HSDB]', 'DROPERIDOL [USAN]', 'DROPERIDOL [VANDF]', 'DROPERIDOL [WHO-DD]', 'SCHEMBL41426', 'BSPBio_000459', 'BSPBio_003132', 'KBioGR_000674', 'KBioSS_001700', 'MLS000758203', 'MLS001148120', 'MLS001424134', 'MLS002153445', 'DivK1c_000103', 'SPECTRUM1501002', 'SPBio_001372', 'SPBio_002380', 'BPBio1_000505', 'Droperidol (JP17/USP/INN)', 'GTPL7172', 'DROPERIDOL [GREEN BOOK]', 'DROPERIDOL [ORANGE BOOK]', 'HMS500F05', 'KBio1_000103', 'KBio2_001700', 'KBio2_004268', 'KBio2_006836', 'KBio3_002352', 'N01AX01', 'N05AD08', 'NINDS_000103', 'HMS1569G21', 'HMS1921B03', 'HMS2051L06', 'HMS2092O16', 'HMS2096G21', 'HMS2232M09', 'HMS3374B05', 'HMS3393L06', 'HMS3652M12', 'HMS3713G21', 'HMS3885N03', 'Pharmakon1600-01501002', 'HY-B1240', 'Tox21_110461', 'BDBM50017705', 'CCG-39004', 'NSC757819', 's4096', 'STL453109', 'AKOS015960779', 'Tox21_110461_1', 'AC-3537', 'CCG-101004', 'CS-4886', 'DB00450', 'NC00254', 'NSC-757819', '1-1-[3-(p-Fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl-2-benzimidazolinone', '3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one', 'IDI1_000103', 'NCGC00016504-02', 'NCGC00016504-03', 'NCGC00016504-04', 'NCGC00016504-05', 'NCGC00016504-06', 'NCGC00016504-09', 'NCGC00016504-17', 'NCGC00094884-01', 'NCGC00094884-02', 'SBI-0051628.P002', 'Droperidol 1.0 mg/ml in Dimethyl Sulfoxide', 'NS00000026', 'SW220019-1', 'D00308', 'EN300-127036', 'F17346', 'AB00052191_04', 'AB00052191_05', 'WLN: T56 BMVNJ D3- DT6N CUTJ A3VR DF', 'A830387', 'L001006', 'Q174259', 'SR-05000001546-1', 'SR-05000001546-2', 'SR-05000001546-3', 'W-105600', 'BRD-K97158071-001-05-8', 'BRD-K97158071-001-08-2', 'Z1592690523', 'Droperidol, British Pharmacopoeia (BP) Reference Standard', 'Droperidol, European Pharmacopoeia (EP) Reference Standard', 'Droperidol, United States Pharmacopeia (USP) Reference Standard', '2H-Benzimidazol-2-one,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-', '1-[1-[3-(p-Fluorobenzoyl)propyl]-1,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone', '1-[1-[4-(p-Fluorophenyl)-4-oxobutyl]-1,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone', '1-1-[3-(p-Fluorobenzoyl)propyl]-1,3,6-tetrahydro-4-pyridyl-2-benzimidazolinone', 'gamma-[4-(2-oxo-1-benzimidazolinyl)-1,2,3,6-tetrahydro-1-pyridyl]-p-fluorobutyrophenone', '1-(1-(4-(P-FLUOROPHENYL-4-OXOBUTYL)-1,2,3,6-TETRAHYDRO- 4-PYRIDYL)-2-BENZIMIDAZOLINONE', '1-(4-fluorophenyl)-4-[4-(2-hydroxy-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]butan-1-one', '1-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyridin-4-yl]-3H-benzoimidazol-2-one', '1-{1-[4-(4-Chloro-phenyl)-4-oxo-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1,3-dihydro-benzoimidazol-2-one(Droperidol)', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,5,6-tetrahydropyridin-4-yl] -1,3-dihydro-2H-benzimidazol}-2-one', '3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one', 'USS', 'Droperidol USP', '1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-2h-benzimidazol-2-one', 'FT-0655846', 'droperidol', 'Droperidol', '548-73-2']	379.169605	4.095160000000003	positive	mcebio	pluskal_mce_1D2_O17_id
UZIOUZHBUYLDHW-XUBRWZAZSA-N	UZIOUZHBUYLDHW	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	Ginsenoside Rf	['Ginsenoside Rf', '52286-58-5', 'Panaxoside RF', 'ginsenoside-rf', 'JOS8BON5YW', 'UNII-JOS8BON5YW', 'CHEBI:67986', 'DTXSID90904205', 'MFCD00210509', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'GINSENOSIDE- RF', '(beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', 'CHEMBL1773987', 'SCHEMBL22607970', 'DTXCID101333354', 'Ginsenoside Rf, analytical standard', 'HY-N0601', 'AKOS027251120', 'CS-3841', '1ST40274', 'AS-56543', 'beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-beta-D-glucopyranosyl-', 'C08945', 'Q-100589', 'Q27104950', 'Ginsenoside Rf, primary pharmaceutical reference standard', 'GINSENOSIDE RF (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG)', '(3beta,6alpha,12beta)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-', 'GINSENOSIDE RF (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]', 'Ginsenoside Rf', 'Ginsenoside Rf', '52286-58-5']	800.492207	1.1198000000000037	negative	mcebio	pluskal_mce_1D2_O17_id
JFJWMFPFMLRLMI-UHFFFAOYSA-N	JFJWMFPFMLRLMI	O=C1CC(C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21	O=C1CC(C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21	Brevifolincarboxylic acid	['Brevifolincarboxylic acid', '18490-95-4', '7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid', 'Brevifolin carboxylic acid', '7,8,9-Trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylic acid', 'Brevifolincarboxylic acid?', 'SCHEMBL1499932', 'JFJWMFPFMLRLMI-UHFFFAOYSA-', 'CHEBI:228853', 'HY-N4095', 'AKOS030631734', 'MS-24170', 'CS-0032101', 'F21509', '7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylic acid', 'InChI=1/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)', 'Bioevifolincarboxylic acid', 'Brevifolincarboxylic acid', 'Brevifolincarboxylic acid', '18490-95-4']	292.021917	-0.36078	negative	mcebio	pluskal_mce_1D2_O17_id
YFIZRWPXUYFCSN-UHFFFAOYSA-N	YFIZRWPXUYFCSN	CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O	CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O	Etalocib	"['Etalocib', '161172-51-6', 'LY293111', 'Etalocib sodium', 'LY-293111', 'Etalocib [USAN]', 'LY 293111', 'VML 295', '2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid', 'THY6RIW44R', ""2-(3-(3-((5-ethyl-4'-fluoro-2-hydroxy-[1,1'-biphenyl]-4-yl)oxy)propoxy)-2-propylphenoxy)benzoic acid"", 'LY-193111', 'CHEMBL329123', ""Benzoic acid, 2-[3-[3-[(5-ethyl-4'-fluoro-2-hydroxy[1,1'-biphenyl]-4-yl)oxy]propoxy]-2-propylphenoxy]-"", 'Etalocib (USAN)', 'LY 293111; VML 295', '152608-41-8', ""2-(3-(3-((5-Ethyl-4'-fluoro-2-hydroxybiphenyl-4-yl)oxy)propoxy)-2-propylphenoxy)benzoic acid"", ""Benzoic acid, 2-(3-(3-((5-ethyl-4'-fluoro-2-hydroxy(1,1'-biphenyl)-4-yl)oxy)propoxy)-2-propylphenoxy)-"", 'VML295', 'Etalocib [USAN:INN]', 'UNII-THY6RIW44R', 'ETALOCIB [INN]', 'ETALOCIB [WHO-DD]', 'GTPL2948', 'SCHEMBL1649516', 'DTXSID70167073', 'CHEBI:187612', 'YFIZRWPXUYFCSN-UHFFFAOYSA-N', 'EX-A4533', 'BDBM50029450', 'PDSP1_001237', 'PDSP2_001221', 'AKOS040745050', 'DB12850', 'BS-44942', 'HY-13628', 'CS-0007495', 'NS00069592', 'D04074', 'E85703', 'L001468', 'J-009797', 'Q5402392', '2-[3-[3-[2-ethyl-4-(4-luorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid', '2-[2-Propyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid', ""2-{3-[3-(5-Ethyl-4''-fluoro-2-hydroxy-biphenyl-4-yloxy)-propoxy]-2-propyl-phenoxy}-benzoic acid"", 'VML295LY293111', '2-[[2-Propyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]oxy]benzoic acid', 'LY293111; VML 295', 'Etalocib', 'Etalocib', '161172-51-6']"	544.226117	5.195400000000005	negative	mcebio	pluskal_mce_1D2_O18_id
UYQADNMBNQEQQG-UHFFFAOYSA-N	UYQADNMBNQEQQG	COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F	COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F	ALK2-IN-4	['ALK2-IN-4', '2248154-85-8', 'KER-047', '8DLP7XK3VH', 'KER047', 'UNII-8DLP7XK3VH', 'Quinoline, 7-fluoro-6-methoxy-4-(6-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-', 'SCHEMBL22027704', 'BDBM603696', 'EX-A4395', 'US11654147, Compound 15', 'US11654147, Compound 45', 'US11654147, Compound 346', 'US11654147, Compound 351', 'AKOS040757480', 'MS-28824', 'DB-384206', 'HY-136773', 'CS-0133581', 'G17532', '7-Fluoro-6-methoxy-4-[6-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', '7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', 'ALK2-IN-4', 'ALK2-IN-4', '2248154-85-8']	475.249587	1.44273	positive	mcebio	pluskal_mce_1D2_O18_id
RYBOXBBYCVOYNO-UHFFFAOYSA-N	RYBOXBBYCVOYNO	NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12	NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12	WAY-181187	['WAY-181187', '554403-49-5', 'WAY 181187', 'SAX-187', 'WAY181187', '2-(1-((6-Chloroimidazo(2,1-b)(1,3)thiazol-5-yl)sulfonyl)-1H-indol-3-yl)ethylamine', 'WAY-181,187', 'WXE3H7W295', 'WAY181187.HClWAY-181,187', 'UNII-WXE3H7W295', '2-(1-((6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl)-1h-indol-3-yl)ethylamine', 'SCHEMBL801436', 'WAY181187 HCl', 'CHEMBL392760', 'GTPL3240', 'BDBM21358', 'DTXSID50204011', 'EX-A799', 'MFCD09833239', '1H-Indole-3-ethanamine, 1-[(6-chloroimidazo[2,1-b]thiazol-5-yl)sulfonyl]-', 'AKOS028111927', '2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethanamine', 'HY-14340', 'MS-26236', 'WAY-181187(SAX-187)', 'CS-0003294', 'FT-0700331', 'F17428', 'A870194', 'Q487463', 'J-690323', 'N1-(6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl)tryptamine', '1-[(6-chloroimidazo[2,1-b]thiazol-5-yl)sulfonyl]-1H-indole-3-ethanamine', '2-(1-{6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl}-1H-indol-3-yl)ethan-1-amine', '2-[1-({6-chloroimidazo[2,1-b][1,3]thiazole-5-}sulfonyl)-1H-indol-3-yl]ethan-1-amine', '2-[1-(6-Chloro-imidazo[2,1-b]thiazole-5-sulfonyl)-1H-indol-3-yl]-ethylamine', 'A14163', 'WAY-181187', 'WAY-181187', '554403-49-5']	380.016845	1.93675	positive	mcebio	pluskal_mce_1D2_O18_id
UPLHUDRMLWWFRE-UHFFFAOYSA-N	UPLHUDRMLWWFRE	O=C(Nc1cnccc1)c1cccs1	O=C(Nc1cnccc1)c1cccs1	62289-81-0	['62289-81-0', '2-Thiophenecarboxamide, N-3-pyridinyl-', 'N-(pyridin-3-yl)thiophene-2-carboxamide', 'N-pyridin-3-ylthiophene-2-carboxamide', 'SW106065', 'SW-106065', 'N-(3-Pyridinyl)-2-thiophenecarboxamide', 'SR-01000512777', 'SMR000069253', 'Oprea1_083771', 'Oprea1_245312', 'MLS000061185', 'CHEMBL373784', 'SCHEMBL6669304', 'DTXSID80355060', '3-pyridyl thiophene-2-carboxamide', 'HMS1672C09', 'HMS2463O23', 'EX-A7554', 'N-3-pyridinyl-2-thiophenecarboxamide', 'NSC755263', 'SPA03-091', 'STL377854', 'AKOS000626941', 'NSC-755263', 'SDCCGMLS-0043995.P002', 'NCGC00072088-02', 'MS-23107', 'HY-124778', 'CS-0087644', 'MLS000061185-02', 'MLS000061185-03', 'N-(3-PYRIDYL)-2-THIOPHENECARBOXAMIDE', 'G12603', 'SR-01000512777-1', 'SR-01000512777-3', 'Z31791766', '62289-81-0', 'SW106065', '62289-81-0']	204.035734	1.96008	both	mcebio	pluskal_mce_1D2_O18_id
KLZWOWYOHUKJIG-BPUTZDHNSA-N	KLZWOWYOHUKJIG	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O	imidapril	['imidapril', '89371-37-9', 'Imidaprilum', 'Hipertene', 'Tanatril', '(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid', 'BW7H1TJS22', 'CHEMBL317094', '(S)-3-(N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl)-1-methyl-2-oxoimidazoline-4-carboxylic acid', 'Imidapril (INN)', 'Novaloc', 'Tanapril', 'IMIDAPRIL [INN]', 'TA 6366', 'Imidaprilum [INN-Latin]', '(S)-3-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid', 'MFCD00923828', 'Imidapril [INN:BAN]', 'NCGC00181342-01', 'UNII-BW7H1TJS22', 'Hipertene (TN)', '(4S)-3-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid', 'IMIDAPRIL [MI]', 'IMIDAPRIL [WHO-DD]', 'SCHEMBL34098', 'GTPL6377', 'DTXSID2048242', 'HY-B1451A', 'CHEBI:135654', 'BDBM50020400', 'AKOS015967028', 'DB11783', 'NCGC00181342-03', 'NCGC00181342-05', 'AC-25844', 'CS-0137517', 'NS00007217', 'D08068', 'AB01565810_02', 'A846430', 'Q-102511', 'Q1041804', '(4S)-1-methyl-3-[(2S)-2-[N-((1S)-1-ethoxycarbonyl-3-phenylpropyl)amino]propionyl]-2-oxo-imidazolidine-4-carboxylic acid', '(4S)-3-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid', '(S)-3-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid', '(S)-3-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid', '1-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-3-methyl-2-oxo-2,3-dihydro-1H-imidazole-5-carboxylic acid', '3-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid', '89396-94-1', 'Imidapril (hydrochloride)', 'Imidapril hydrochloride', 'Imidapril HCl', 'TA-6366', 'Imidapril monohydrochloride', 'Imidapril Hydrochloride [JAN]', '7NSF9GG1NU', 'DTXSID7046912', '(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride', '4-Imidazolidinecarboxylic acid, 3-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1-methyl-2-oxo-, monohydrochloride, (4S-(3(R*(R*)),4R*))-', '(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid,hydrochloride', '4-Imidazolidinecarboxylic acid, 3-((2S)-2-(((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1-methyl-2-oxo-, monohydrochloride, (4S)-', 'DTXCID5026912', '(S)-3-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid hydrochloride', 'CAS-89396-94-1', 'UNII-7NSF9GG1NU', 'Novarok', 'Tanatril (TN)', '(S)-3-[(S)-2-((S)-1-ETHOXYCARBONYL-3-PHENYL-PROPYLAMINO)-PROPIONYL]-1-METHYL-2-OXO-IMIDAZOLIDINE-4-CARBOXYLIC ACID', 'Imidapril Hydrochloride,(S)', 'PALMITICACIDPROPYLESTER', 'MLS004712066', 'SCHEMBL136722', 'CHEMBL3183293', 'Imidapril hydrochloride (JP17)', 'CHEBI:31691', 'HY-B1451', 'Tox21_112801', 'AC-526', 's2109', 'AKOS015994537', 'Tox21_112801_1', 'BS-1005', 'CCG-269148', 'CS-5010', 'IMIDAPRIL HYDROCHLORIDE [MART.]', 'SH-6366', 'IMIDAPRIL HYDROCHLORIDE [WHO-DD]', 'IMIDAPRIL MONOHYDROCHLORIDE [MI]', 'NCGC00181342-02', '(4S)-3-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1-methyl-2-oxo-4-imidazolidinecarboxylic Acid Hydrochloride', 'Imidapril hydrochloride, >=98% (HPLC)', 'SMR003475023', 'I0901', 'C77009', 'D01549', 'A917212', 'Q27268625', '(S)-3-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylicacidhydrochloride', '(S)-3-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid hydrochloride', '3-((2S)-2-((1S)-N-(1-ETHOXYCARBONYL-3-PHENYLPROPYL)AMINO)-PROPIONYL)-1-METHYL-2-OXOIMIDAZOLIDINE-4-CARBOXYLIC ACID, HYDROCHLORIDE-, 4S-', '4-IMIDAZOLIDINECARBOXYLIC ACID, 3-((2S)-2-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1-METHYL-2-OXO-, HYDROCHLORIDE (1:1), (4S)-', 'imidapril', 'Imidapril (hydrochloride)', '89396-94-1']	405.189986	0.8214900000000009	both	mcebio	pluskal_mce_1D2_O18_id
MPMKMQHJHDHPBE-RUZDIDTESA-N	MPMKMQHJHDHPBE	CC1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12	C[C@]1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12	GLPG0974	['GLPG0974', '1391076-61-1', 'GLPG-0974', 'GLPG 0974', 'X7REK61AIS', '4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid', 'CHEMBL3353541', '4-[[[(2R)-1-(Benzo[b]thien-3-ylcarbonyl)-2-methyl-2-azetidinyl]carbonyl][(3-chlorophenyl)methyl]amino]butanoicacid', '4-((((2R)-1-(Benzo(b)thien-3-ylcarbonyl)-2-methyl-2-azetidinyl)carbonyl)((3-chlorophenyl)methyl)amino)butanoic acid', '4-(((R)-1-(Benzo(b)thiophene-3-carbonyl)-2-methyl-azetidine-2-carbonyl)-(3-chloro-benzyl)-amino)-butyric acid', 'Butanoic acid, 4-((((2R)-1-(benzo(b)thien-3-ylcarbonyl)-2-methyl-2-azetidinyl)carbonyl)((3-chlorophenyl)methyl)amino)-', 'MPMKMQHJHDHPBE-RUZDIDTESA-N', '4-[[(R)-1-(benzo[b]thiophene-3-carbonyl)-2-methyl-azetidine-2-carbonyl]-(3-chloro-benzyl)-amino]-butyric acid', '4-[[[(2R)-1-(Benzo[b]thien-3-ylcarbonyl)-2-methyl-2-azetidinyl]carbonyl][(3-chlorophenyl)methyl]amino]butanoic acid', 'compound 99 [PMID 25380412]', 'UNII-X7REK61AIS', 'GTPL8417', 'SCHEMBL11298599', 'EX-A2832', 'BDBM50032334', 'AKOS027470232', 'DB15406', 'SB16999', 'AC-36690', 'HY-12940', 'MS-29019', 'CS-0012804', '(R)-4-(1-(benzo[b]thiophene-3-carbonyl)-N-(3-chlorobenzyl)-2-methylazetidine-2-carboxamido)butanoic acid', 'GLPG0974', 'GLPG0974', '1391076-61-1']	484.122356	4.515060000000004	both	mcebio	pluskal_mce_1D2_O18_id
HMUMWSORCUWQJO-QAPCUYQASA-N	HMUMWSORCUWQJO	CC(C)CC(C(=O)Nc1nn(CC(O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O	CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O	Dorzagliatin	['Dorzagliatin', '1191995-00-2', 'HMS5552', 'HMS-5552', 'Sinogliatin', 'Dorzagliatin [INN]', 'RO5305552', 'RO-5305552', 'X59W6980E8', 'Dorzagliatin (USAN)', 'DORZAGLIATIN [USAN]', '(2S)-2-[4-(2-chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-N-{1-[(2R)-2,3-dihydroxypropyl]-1H-pyrazol-3-yl}-4-methylpentanamide', '(S)-2-(4-(2-chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(1-((R)-2,3-dihydroxypropyl)-1H-pyrazol-3-yl)-4-MethylpentanaMide', '(2S)-2-(4-(2-chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-1H-pyrazol-3-yl)-4-methylpentanamide', 'Dorzagliatin [USAN:INN]', 'DORZAGLIATIN [WHO-DD]', 'SCHEMBL1079619', 'CHEMBL4297508', 'UNII-X59W6980E8', 'GTPL12124', 'HMS5552HMS5552', 'HMUMWSORCUWQJO-QAPCUYQASA-N', 'GLXC-25388', 'BCP20539', 'EX-A4478', 'MFCD22376579', 's6921', 'AKOS030527745', 'HMS5552;RO5305552;Sinogliatin', 'DB15123', 'BD167920', 'BS-14600', 'HY-109030', 'CS-0030544', 'D11342', 'D83693', '(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide', '(S)-2-[4-(2-chloro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,3-dihydroxy-propyl)-1H-pyrazol-3-yl]-amide', '1H-PYRROLE-1-ACETAMIDE, 4-(2-CHLOROPHENOXY)-N-(1-((2R)-2,3-DIHYDROXYPROPYL)-1H-PYRAZOL-3-YL)-2,5-DIHYDRO-.ALPHA.-(2-METHYLPROPYL)-2-OXO-, (.ALPHA.S)-', '1H-Pyrrole-1-acetamide, 4-(2-chlorophenoxy)-N-(1-((2R)-2,3-dihydroxypropyl)-1H-pyrazol-3-yl)-2,5-dihydro-alpha-(2-methylpropyl)-2-oxo-, (alphaS)-', 'Dorzagliatin', 'Dorzagliatin', '1191995-00-2']	462.166998	1.2049800000000006	both	mcebio	pluskal_mce_1D2_O18_id
MBOMYENWWXQSNW-AWEZNQCLSA-N	MBOMYENWWXQSNW	CC(C)CC(NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1	CC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1	Ixazomib citrate	"['Ixazomib citrate', '1239908-20-3', 'NINLARO', 'Ixazomib citrate (Ester)', 'Ixazomib citrate [USAN]', 'UNII-46CWK97Z3K', '46CWK97Z3K', 'MLN 9708', 'CHEBI:90939', '1,3,2-Dioxaborolane-4,4-diacetic acid, 2-((1R)-1-((2-((2,5-dichlorobenzoyl)amino)acetyl)amino)-3-methylbutyl)-5-oxo-', '2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid', '1,3,2-Dioxaborolane-4,4-diacetic acid, 2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-', '2-[4-(carboxymethyl)-2-[(1R)-1-{2-[(2,5-dichlorophenyl)formamido]acetamido}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid', ""2,2'-(2-((1R)-1-((N-(2,5-DICHLOROBENZOYL)GLYCYL)AMINO)-3-METHYLBUTYL)-5-OXO-1,3,2-DIOXABOROLANE-4,4-DIYL)DIACETIC ACID"", ""2,2'-{2-[(1R)-1-{[N-(2,5-dichlorobenzoyl)glycyl]amino}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid"", 'Ninlaro (TN)', 'IXAZOMIB CITRATE [MI]', 'Ixazomib citrate (JAN/USAN)', 'IXAZOMIB CITRATE [JAN]', 'SCHEMBL4427479', 'CHEMBL3545432', 'DTXSID60924652', 'IXAZOMIB CITRATE [WHO-DD]', 'MBOMYENWWXQSNW-AWEZNQCLSA-N', 'BCP16600', 'EX-A3660', 'NSC767907', 's4432', 'AKOS030632768', 'IXAZOMIB CITRATE [ORANGE BOOK]', 'CS-1720', 'NSC-767907', 'NCGC00522453-01', 'NCGC00522453-02', ""2,2'-{2-[(1R)-1-({[(2,5-dichlorobenzoyl)amino]acetyl}amino)-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid"", 'AC-35344', 'AS-75031', 'HY-10452', 'C71946', 'D10131', 'MLN9708; MLN-9708; MLN 9708;Ixazomib-prodrug', 'Q27162929', ""(R)-2,2'-(2-(1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutyl)-5-oxo-1,3,2-dioxaborolane-4,4-diyl)diacetic acid"", ""2,2'-{2-[(1R)-1-({[(2,5-dichlorobenzoy)amino]acetyl}amino)-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid"", '2-[(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diacetic acid', 'MLN9708', 'Ixazomib citrate', 'Ixazomib citrate', '1239908-20-3']"	516.087366	1.4883899999999992	missing	mcebio	pluskal_mce_1D2_O18_id
BXNJHAXVSOCGBA-UHFFFAOYSA-N	BXNJHAXVSOCGBA	COc1cc2c(cc1)c1c([nH]2)c(C)ncc1	COc1cc2c(cc1)c1c([nH]2)c(C)ncc1	HARMINE	['HARMINE', '442-51-3', '7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole', 'Banisterine', 'Telepathine', 'Leucoharmine', 'Yageine', 'Yajeine', '9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-', '7-Methoxy-1-methyl-9H-beta-carboline', 'Harmin', 'Harmine (Telepathine)', 'Banisterin', 'Telepathin', '7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole', 'Yagein', '1-Methyl-7-methoxy-beta-carboline', 'MFCD00004958', 'Harmin hydrochloride', '9H-Pyrido(3,4-b)indole, 7-methoxy-1-methyl-', '4FHH5G48T7', 'CHEBI:28121', 'Garmin', 'MLS002153910', 'HRM', 'SR-05000001527', 'SMR001233259', 'EINECS 207-131-4', 'BRN 0178813', 'UNII-4FHH5G48T7', 'Telepathien', '7-methoxy-1-methylbeta-carboline', '3anr', 'Harmine, 98%', 'Spectrum_001128', 'SpecPlus_000611', 'HARMINE [MI]', 'HARMINE [MART.]', 'Prestwick0_000613', 'Prestwick1_000613', 'Prestwick2_000613', 'Prestwick3_000613', 'Spectrum2_000568', 'Spectrum3_000906', 'Spectrum4_001004', 'Spectrum5_001914', 'Oprea1_596686', 'BSPBio_000546', 'KBioGR_001467', 'KBioSS_001608', '5-23-12-00237 (Beilstein Handbook Reference)', 'BIDD:ER0478', 'BIDD:GT0106', 'DivK1c_006707', 'SCHEMBL292955', 'SPECTRUM1500867', 'SPBio_000356', 'SPBio_002765', 'BPBio1_000602', 'CHEMBL269538', 'GTPL9352', 'MEGxp0_001875', 'CHEMBL4095474', 'ACon0_001194', 'ACon1_000061', 'cid_5359389', 'HY-N0737A', 'KBio1_001651', 'KBio2_001608', 'KBio2_004176', 'KBio2_006744', 'KBio3_001852', 'DTXSID30196066', 'BDBM100152', 'HMS1921M06', 'HMS2090H04', 'HMS3561B11', 'HMS3650H03', 'HMS3885E10', '1-Methyl-7-methoxy-beta -carboline', 'CCG-38734', 's3868', 'STK047386', '1-Methyl-7-methoxy-.beta.-carboline', 'AKOS003673313', '442-51-3 (FREE BASE)', 'CS-5325', 'DB07919', 'SDCCGMLS-0066733.P001', 'NCGC00016435-01', 'NCGC00016435-02', 'NCGC00016435-03', 'NCGC00016435-04', 'NCGC00016435-05', 'NCGC00016435-06', 'NCGC00016435-07', 'NCGC00016435-09', 'NCGC00094869-01', 'NCGC00094869-02', 'NCGC00094869-03', 'NCGC00094869-04', 'NCGC00094869-05', 'NCGC00094869-06', '1ST40316', '7-Methoxy-1-methyl-9H-beta-carboline #', 'AC-31456', 'AS-13970', 'BP-30211', 'CAS-343-27-1', 'SY062283', 'DB-051199', 'AB00052850', 'H0001', 'NS00015429', 'C06538', 'H-1200', 'AB00052850-08', 'A826517', 'Q128381', '7-methoxy-1-methyl-9H-beta-carboline;hydrochloride', '7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole, 9CI', 'A1-03319', 'SR-05000001527-1', 'SR-05000001527-4', 'SR-05000001527-5', 'SR-05000001527-8', 'BRD-K30984264-001-01-3', 'BRD-K30984264-001-04-7', 'BRD-K30984264-001-05-4', 'BRD-K30984264-003-03-5', 'BRD-K30984264-003-06-8', '7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL; HARMINE', '122992-92-1', 'InChI=1/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H', 'FT-0626860', 'N-(sec-butyl)-6-(4-{[(5-chloro-2-thienyl)sulfonyl]amino}phenoxy)nicotinamide', 'HARMINE', 'Harmine', '442-51-3']	212.094963	1.6591599999999995	both	mcebio	pluskal_mce_1D2_O18_id
YVZIYJGNGNZVCF-HNNXBMFYSA-N	YVZIYJGNGNZVCF	Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC=O)N=C2c1ccc(Cl)cc1	Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC=O)N=C2c1ccc(Cl)cc1	(+)-JQ-1-aldehyde	['(+)-JQ-1-aldehyde', '2634778-37-1', 'SCHEMBL17884378', 'HY-131633A', 'MS-26344', 'CS-0139061', 'G17602', '2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetaldehyde', '(+)-JQ-1-aldehyde', '(+)-JQ-1-aldehyde', None]	384.08116	3.8702900000000033	positive	mcebio	pluskal_mce_1D2_O18_id
QWCRAEMEVRGPNT-UHFFFAOYSA-N	QWCRAEMEVRGPNT	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	buspirone	['buspirone', '36505-84-7', 'Ansial', 'Buspironum', 'Buspirona', 'Buspironum [INN-Latin]', 'Buspirona [INN-Spanish]', 'Gen-Buspirone', 'buspin', 'Buspirone free base', '8-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)-8-azaspiro[4.5]decane-7,9-dione', '8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione', 'UNII-TK65WKS8HL', 'TK65WKS8HL', 'EINECS 253-072-2', 'Buspirone (INN)', '8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione', 'BRN 0964904', 'CHEBI:3223', 'DTXSID2022707', 'BCI-024', 'CHEMBL49', '8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione', '8-Azaspiro(4.5)decane-7,9-dione, 8-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-', '8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-', 'DTXCID402707', '8-Azaspiro(4,5)decane-7,9-dione, 8-(4-(4-(2-pyrimidinyl)piperizinyl)butyl)-', '8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione', 'NCGC00015162-04', 'BUSPIRONE [INN]', 'Buspironum (INN-Latin)', 'Buspirona (INN-Spanish)', 'Buspirone [INN:BAN]', '116753-41-4', 'Buspirone-MDTS', '8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione', '8-Azaspiro[4.5]decane-7,9-dione,8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-', 'CAS-36505-84-7', 'Gen-Buspirone (TN)', 'Buspiron', '8-(4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl)-8-azaspiro(4.5)decane-7,9-dione', '8-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-8-azaspiro[4.5]decane-7,9-dione', 'Buspirone; 8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]- (9CI)', 'N-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-1-cyclopentanediacetamide', 'Spectrum_001756', 'Tocris-0962', 'BUSPIRONE [MI]', 'Prestwick0_000369', 'Prestwick1_000369', 'Prestwick2_000369', 'Prestwick3_000369', 'BUSPIRONE [VANDF]', 'Lopac-B-7148', 'Biomol-NT_000108', 'GTPL36', 'BUSPIRONE [WHO-DD]', 'BUSPIRONEHYDROCHLORIDE', 'Lopac0_000223', 'SCHEMBL16398', 'BSPBio_000497', 'KBioSS_002236', 'BIDD:GT0519', 'DivK1c_000921', 'SPBio_002418', 'BPBio1_000547', 'BPBio1_001403', 'EX-A8006F', 'KBio1_000921', 'KBio2_002236', 'KBio2_004804', 'KBio2_007372', 'N05BE01', 'NINDS_000921', 'HMS2090K19', 'Tox21_110092', 'Tox21_302371', 'BDBM50001859', 'AKOS002313325', 'Tox21_110092_1', 'CCG-204318', 'DB00490', 'SDCCGSBI-0050211.P004', '8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4,5]decane-7,9-dione', '8-[4-[4-(pyrimidine-2-yl)-piperazine-1-yl]-butyl]-8-aza-spiro[4.5]decane-7,9-dione', 'IDI1_000921', 'MRF-0000691', 'Buspirone 100 microg/mL in Acetonitrile', 'NCGC00015162-01', 'NCGC00015162-02', 'NCGC00015162-03', 'NCGC00015162-05', 'NCGC00015162-06', 'NCGC00015162-07', 'NCGC00015162-08', 'NCGC00015162-10', 'NCGC00015162-11', 'NCGC00015162-22', 'NCGC00016820-01', 'NCGC00024905-01', 'NCGC00024905-02', 'NCGC00024905-03', 'NCGC00255227-01', 'Buspirone 1000 microg/mL in Acetonitrile', 'SBI-0050211.P003', 'CAS-33386-08-2', 'AB00053432', 'FT-0621488', 'NS00005411', 'C06861', 'D07593', 'AB00053432-12', 'AB00053432_13', 'A924049', 'EN300-19748949', 'L001110', 'Q412194', 'W-106606', 'BRD-K93461745-001-01-5', 'BRD-K93461745-003-03-7', 'BRD-K93461745-003-14-4', '8-(4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl)-8-azaspiro[4.5]decane-7,9-dione #', '8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4,5]decane-7,9-dione', '8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]-butyl]-8-azaspiro[4.5]decane-7,9-dione', '8-[4-[4-(pyrimidine-2yl)-piperazine-1-yl]-butyl]-8-aza-spiro[4.5]decane-7.9-dione', '(buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione', '8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione : (Hydrochloride)', '8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione; Hydrochloride(Buspirone)', 'STK086268', '33386-08-2', 'Buspirone (hydrochloride)', 'Buspirone hydrochloride', 'Buspar', 'Buspirone HCL', 'Narol', 'Buspimen', 'MJ 9022-1', '8-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)-8-azaspiro[4.5]decane-7,9-dione hydrochloride', 'NSC-751138', 'NSC-759571', 'MJ-9022-1', 'MLS000069796', '207LT9J9OC', 'APD405', 'CHEBI:3224', 'APD-405', 'N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-1,1-cyclopentanediacetamide monohydrochloride', 'Ansitec', 'Anxinil', 'Anxiolan', 'Busirone', 'Buspinol', 'Censpar', 'Effiplen', 'Establix', 'Kallmiren', 'Lucelan', 'Mabuson', 'Normaton', 'SMR000058186', 'Spamilan', 'Barpil', 'Bespar', 'Itagil', 'Nerbet', 'Sburol', 'Travin', 'Tutran', 'Biron', 'Relac', '33386-08-2 (HCl)', 'Apo-Buspirone', '8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride', '8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione hydrochloride', '8-Azaspiro(4,5)decane-7,9-dione, 8-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, monohydrochloride', '8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione hydrochloride', 'Buspirone hydrochloride [USAN]', 'SR-01000075541', 'EINECS 251-489-4', 'UNII-207LT9J9OC', 'C21H31N5O2.HCl', 'N-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-1,1-cyclopentanediacetamide monohydrochloride', 'Prestwick_711', 'Buspirone hydrochloride [USAN:USP]', 'Buspar (TN)', 'MFCD00078569', 'Opera_ID_707', '1,1-Cyclopentanediacetimide, N-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, hydrochloride', '8-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dione hydrochloride', 'SCHEMBL41495', 'MLS001076085', 'MLS002548862', 'Buspirone hydrochloride (USP)', 'Buspirone for system suitability', 'CHEMBL1200399', 'DTXSID1037193', 'HMS1569I19', 'HMS3750O03', 'Pharmakon1600-02300173', 'APC-6002', 'APC-6003', 'BCP28463', 'HY-B1115', 'BUSPIRONE HYDROCHLORIDE [MI]', 'Tox21_500223', 'BUSPIRONE HYDROCHLORIDE [JAN]', 'HB1649', 'NSC751138', 'NSC759571', 's4256', 'AKOS015962019', 'AC-1905', 'BUSPIRONE HYDROCHLORIDE [MART.]', 'BUSPIRONE HYDROCHLORIDE [VANDF]', 'CCG-213652', 'CS-4714', 'KS-5163', 'LP00223', 'NC00673', 'NSC 751138', 'NSC 759571', 'BUSPIRONE HYDROCHLORIDE [USP-RS]', 'BUSPIRONE HYDROCHLORIDE [WHO-DD]', 'NCGC00093692-01', 'NCGC00093692-02', 'NCGC00260908-01', '8-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dione monohydrochloride', 'BUSPIRONE HYDROCHLORIDE [ORANGE BOOK]', 'EU-0100223', 'SW155073-5', 'BUSPIRONE HYDROCHLORIDE [EP MONOGRAPH]', 'B 7148', 'BUSPIRONE HYDROCHLORIDE [USP MONOGRAPH]', 'D00702', 'D96810', 'EN300-122362', 'Q-200768', 'SR-01000075541-1', 'SR-01000075541-3', 'SR-01000075541-7', 'Q27105997', 'Z1541759502', 'Buspirone Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Buspirone hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Buspirone hydrochloride, United States Pharmacopeia (USP) Reference Standard', '8-Azaspiro[4.5]decane-7, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, monohydrochloride', 'Buspirone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Buspirone hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '1-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]-4-(pyrimidin-2-yl)piperazin-1-ium chloride', '8-[4-[4-(2-Pyrimidinyl)-1-pipirazin yl]butyl]-8-azaspiro[4,5]decane-7,9-dione hydrochloride', '8-[4-[4-(2-Pyrimidinyl)-1-pipirazinyl]butyl]-8-azaspiro[4,5]decane-7,9-dione hydrochloride', '8-[4-[4-(pyrimidine-2-yl)-piperazine-1-yl]-butyl]-8-aza-spiro[4.5]decane-7,9-dione hydrochloride', '8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, hydrochloride (1:1)', 'Buspirone HCl pound>>MJ 9022 1 pound>> MJ-9022-1 pound>>MJ90221 pound>>MJ9022 1 pound>>MJ9022-1', 'buspirone', 'Buspirone (hydrochloride)', '33386-08-2']	385.247775	1.70759	positive	mcebio	pluskal_mce_1D2_O19_id
SLRCCWJSBJZJBV-ZQDZILKHSA-N	SLRCCWJSBJZJBV	C1CCN2CC3CC(CN4CCCCC34)C2C1	C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	Sparteine	"['Sparteine', '(-)-Sparteine', 'lupinidine', '90-39-1', 'L-SPARTEINE', '(-)-Lupinidine', 'Genisteine Alkaloid', 'Esparteina', 'Lupinidin', 'Spartein', 'Sparteina', 'Sparteinum', 'Sparteine [INN]', '6beta,7alpha,9alpha,11alpha-Pachycarpine', '6-beta,7-alpha,9-alpha,11-alpha-Pachycarpine', 'DTXSID4023591', 'CHEBI:28827', 'UNII-298897D62S', 'EINECS 201-988-8', 'DTXCID403591', '298897D62S', ""(7S,7aR,14S,14aS)-Tetradecahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""[7S-(7alpha,7aalpha,14alpha,14abeta)]-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, dodecahydro-, (7S-(7alpha,7aalpha,14alpha,14abeta))-"", ""7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, dodecahydro-"", 'Sparteine (-)', ""(7S,7aR,14S,14aS)-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCINE, DODECAHYDRO-, (7S,7AR,14S,14AS)"", ""7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, [7S-(7alpha,7aalpha,14alpha,14abeta)]-"", 'SMR000059203', 'Sparteina [DCIT]', 'Sparteine, (-)-Isomer', 'Sparteinum [INN-Latin]', 'Esparteina [INN-Spanish]', '(-)sparteine', 'CAS-90-39-1', '(-) sparteine', 'NCGC00016346-01', 'sparteine-(-)', ""(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine"", ""(7S-(7alpha,7aalpha,14alpha,14abeta))-dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine"", 'Prestwick_426', '(+)-Spartein', 'SPARTEINE [MI]', 'Prestwick3_000618', 'Sparteine (6CI,8CI)', 'SPARTEINE [WHO-DD]', 'SCHEMBL79043', 'BSPBio_000556', 'MLS000028889', 'MLS002207055', 'BPBio1_000612', 'CHEMBL1908847', 'C01BA04', 'Sparteine, (7S-(7alpha,7aalpha,14alpha,14abeta))-Isomer', 'SLRCCWJSBJZJBV-ZQDZILKHSA-N', 'HMS2096L18', 'AMY25811', 'Tox21_110386', 's9142', 'AKOS016012217', 'Tox21_110386_1', 'CCG-266824', 'CS-W012901', 'DB06727', 'HY-W012185', '(-)-Sparteine, >=98.0% (GC)', 'NCGC00142614-01', 'NCGC00181124-02', ""7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, (7S,7aR,14S,14aS)-"", '1ST168091', 'NS00008083', 'S-6998', 'Q419552', '(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane', 'MFCD00069653', '6160-12-9', '(-)-Sparteine (sulfate pentahydrate)', '(-)-Sparteine sulfate pentahydrate', 'Sparteine sulfate pentahydrate', ""(7S,7aR,14S,14aS)-Tetradecahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine sulfate pentahydrate"", ""7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine,dodecahydro-, (7S,7aR,14S,14aS)-, sulfate (1:1), pentahydrate"", 'Sparteinum sulphuricum', 'Sparteine sulphate', 'GQ3J2TLZ7E', 'Sparteinsulfat', '(-)-Lupinidine (sulfate pentahydrate)', 'NSC-755834', 'SPARTEINE SULFATE [JAN]', 'SPARTEINE SULFATE [USAN]', 'SPARTEINE SULFATE [MART.]', 'SPARTEINE SULFATE [WHO-DD]', 'AMY33466', 'HY-B1304', 'SPARTEINUM SULPHURICUM [HPUS]', 'CCG-208622', 'CS-4852', 'GS-0932', '(-)-Sparteine sulfate pentahydrate, 99%', 'SPARTEINE SULFATE PENTAHYDRATE [MI]', 'H11650', 'Q27279227', '(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane sulfuric acid pentahydrate', '1857352-39-6', 'Sparteine', '(-)-Sparteine (sulfate pentahydrate)', '6160-12-9']"	234.209599	2.3451000000000004	positive	mcebio	pluskal_mce_1D2_O19_id
KJTLQQUUPVSXIM-UHFFFAOYSA-N	KJTLQQUUPVSXIM	CC(O)(CCO)CC(=O)O	CC(O)(CCO)CC(=O)O	150-97-0	['150-97-0', 'DL-Mevalonic acid', '3,5-dihydroxy-3-methylpentanoic acid', '3,5-Dihydroxy-3-methyl-pentanoic acid', '(RS)-mevalonate', 'Pentanoic acid, 3,5-dihydroxy-3-methyl-', 'S5UOB36OCZ', 'DL-Mevalonate', 'Hiochic acid', 'RS-Mevalonic acid', '(3RS)-Mevalonic acid', 'UNII-S5UOB36OCZ', 'mevalonsaure', '2,4-Dideoxy-3-C-methylpentonic acid', 'HSDB 7681', '(RS)-MEVALONIC ACID', 'MEVALONIC ACID [MI]', 'MEVALONIC ACID [HSDB]', 'SCHEMBL120276', 'GTPL3056', '(+/-)-MEVALONIC ACID', 'DTXSID5040546', 'MEVALONIC ACID [WHO-DD]', 'CHEBI:25351', '(RS)-Mevalonic acid lithium salt', 'CHEBI:194519', 'MVA', 'AKOS006372446', 'AT21014', 'beta,delta-dihydroxy-beta-methylvaleric acid', 'HY-113071', 'CS-0059486', 'NS00015151', 'Q241678', 'Q27088641', 'mevalonate', 'Mevalonic acid (lithium salt)', '2618458-93-6', '(R)-Mevalonic acid lithium salt', 'mevalonic acid lithium salt', '(+/-)-MVA-LI', 'HY-113071A', 'MS-22871', 'CS-0079012', 'F82318', 'EN300-25091230', 'lithium(1+) ion 3,5-dihydroxy-3-methylpentanoate', 'Z3487096123', '150-97-0', 'Mevalonic acid (lithium salt)', '150-97-0']	148.073559	-0.4055000000000002	negative	mcebio	pluskal_mce_1D2_O19_id
FNQDSYKGBCVHHI-QWRGUYRKSA-N	FNQDSYKGBCVHHI	O=C(O)CNC1CS(=O)(=O)CC1S(=O)(=O)c1cc(Cl)c(Cl)cc1	O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(Cl)c(Cl)cc1	CBR-470-2	['CBR-470-2', '2416095-00-4', 'SCHEMBL24236766', 'AKOS040755001', 'MS-26849', 'HY-134001', 'CS-0136396', 'G17597', '2-[[(3S,4R)-4-(3,4-Dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetic acid', 'CBR-470-2', 'CBR-470-2', '2416095-00-4']	400.956134	0.4988900000000003	positive	mcebio	pluskal_mce_1D2_O19_id
KWJDHELCGJFUHW-SFTDATJTSA-N	KWJDHELCGJFUHW	COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1	COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1	Razuprotafib	['Razuprotafib', '1008510-37-9', 'AKB-9778', 'Razuprotafib [INN]', 'Razuprotafib [USAN]', '0WAX4UT396', 'Razuprotafib (USAN)', '[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid', 'Carbamic acid, N-((1S)-2-oxo-1-(phenylmethyl)-2-(((1S)-2-(4-(sulfoamino)phenyl)-1-(2-(2-thienyl)-4-thiazolyl)ethyl)amino)ethyl)-, C-methyl ester', 'N-(4-{(2S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido}-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl}phenyl)sulfamic acid', 'N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid', 'Razuprotafib [USAN:INN]', 'UNII-0WAX4UT396', 'RAZUPROTAFIB [WHO-DD]', 'SCHEMBL679459', 'CHEMBL3931971', 'GTPL11336', 'AKB9778', 'C26H26N4O6S3', 'BDBM359124', 'US10220048, Compound AA34', 'WHO 10271', 'AKOS040742534', 'Compound AA34 [US10220048]', 'AT18581', 'MS-30484', 'HY-109041', 'CS-0031483', 'D11540', 'Z4869073504', '(4-((S)-2-((S)-2-((methoxycarbonyl)amino)-3-phenylpropanamido)-2-(2-(thiophen-2-yl)thiazol-4-yl)ethyl)phenyl)sulfamic acid', 'N-(4-((2S)-2-((2S)-2-((METHOXYCARBONYL)AMINO)- 3-PHENYLPROPANAMIDO)-2-(2-(THIOPHEN-2-YL)-1,3-THIAZOL4-YL)ETHYL)PHENYL)SULFAMIC ACID', 'Razuprotafib', 'Razuprotafib', '1008510-37-9']	586.101448	3.528840000000001	both	mcebio	pluskal_mce_1D2_O19_id
KJEBULYHNRNJTE-DHZHZOJOSA-N	KJEBULYHNRNJTE	COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1	COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cc([N+](=O)[O-])ccc1	cilnidipine	['cilnidipine', '132203-70-4', 'Cinalong', 'Siscard', 'Atelec', 'FRC-8653', 'FRC 8653', '3-cinnamyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Cilnidipine [INN]', 'CHEBI:31399', 'UNII-97T5AZ1JIP', '97T5AZ1JIP', '(+-)-(E)-Cinnamyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'DTXSID0046309', 'Cilnidipine, (+)-', 'Cilnidipine, (-)-', '(Z)-CinnamylCilnidipine', '4LNU2SU262', '2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXCID8026309', 'MFCD00865853', 'S85436ZG85', '3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'NCGC00162150-01', 'Cinaldipine', '(+)-FRC-8653', '(-)-FRC-8653', 'CILNIDIPINE (MART.)', 'CILNIDIPINE [MART.]', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-methoxyethyl (2E)-3-phenyl-2-propenyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 3-phenyl-2-propenyl ester, (E)-(+-)-', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-methoxyethyl) 5-[(2E)-3-phenyl-2-propen-1-yl] ester', '(+/-)-(E)-CINNAMYL 2-METHOXYETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '(E)-Cinnamyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '132295-21-7', '132338-87-5', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 3-phenyl-2-propenyl ester, (E)-(+)-', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 3-phenyl-2-propenyl ester, (E)-(-)-', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-(2-METHOXYETHYL) 5-((2E)-3-PHENYL-2-PROPEN-1-YL) ESTER', 'Atelec (TN)', 'CAS-132203-70-4', 'SR-05000001454', 'cilnidipino', 'cilnidipinum', 'Cilnidipine- Bio-X', 'CILNIDIPINE [MI]', 'CILNIDIPINE [JAN]', 'Cilnidipine (JP17/INN)', 'UNII-4LNU2SU262', 'SCHEMBL25550', 'CILNIDIPINE [WHO-DD]', '2-methoxyethyl-3-phenyl-2-propen-1-yl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate', 'CHEMBL452076', 'GTPL7767', 'UNII-S85436ZG85', 'CHEBI:91506', 'C08CA14', 'BDBM642520', 'HMS2089J07', 'HMS3261E06', 'HMS3413L13', 'HMS3677L13', 'HMS3715N17', 'HMS3884K09', 'BCP22689', 'Tox21_112001', 'Tox21_500422', 'AC-270', 'BDBM50101813', 's1293', 'STK623341', 'AKOS005558085', 'Tox21_112001_1', 'CCG-221188', 'CCG-221726', 'Cilnidipine, >=98% (HPLC), powder', 'CS-1133', 'DB09232', 'KS-1294', 'LP00422', 'SDCCGSBI-0633712.P001', 'US20230414632, Compound I-b', 'NCGC00162150-02', 'NCGC00162150-03', 'NCGC00162150-04', 'NCGC00162150-16', 'NCGC00261107-01', 'BC164309', 'HY-17404', 'LS-15175', 'C2564', 'SW219784-1', 'D01173', 'T70209', 'AB01274755-01', 'AB01274755-02', 'AB01274755_03', 'FRC-8653; FRC 8653; FRC8653', 'Q731525', 'J-006141', 'SR-05000001454-1', 'SR-05000001454-2', 'BRD-A07875874-001-01-6', 'F2173-0669', '118934-76-2', '2-Methoxyethyl (2E)-3-Phenyl-2-propenyl 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', '3-(2-Methoxyethyl) 5-((2E)-3-phenylprop-2-en-1-yl) (4RS)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'O3-(2-methoxyethyl) O5-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '102106-21-8', '118934-77-3', 'cilnidipine', 'Cilnidipine', '132203-70-4']	492.189651	3.785770000000003	both	mcebio	pluskal_mce_1D2_O19_id
IAJILQKETJEXLJ-MBMOQRBOSA-N	IAJILQKETJEXLJ	O=CC(O)C(O)C(O)C(O)C(=O)O	O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	(2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid	['(2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid', '6814-36-4', '980IT47Y34', '1986-14-7', 'UNII-980IT47Y34', 'EINECS 229-889-5', 'starbld0028085', 'SCHEMBL42219', 'CHEMBL4580937', 'DTXSID10218316', 'NS00081274', 'Q27272055', 'rel-(2S,3S,4S,5S)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid', 'M2000', 'DTXSID80873875', 'WURCS=2.0/1,1,0/[o1122A]/1/', '921-56-2', 'D-Mannuronic acid (sodium)', 'sodium mannuronate', 'Sodium (2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate', 'sodium;(2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate', 'Sodium D-mannuronate', 'D-Mannuronic acid sodium salt', 'SCHEMBL7598330', 'DTXSID20904076', 'HY-N7703', 'CS-0135315', '(2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid', 'D-Mannuronic acid (sodium)', '921-56-2']	194.042653	-3.2865000000000006	negative	mcebio	pluskal_mce_1D2_O19_id
HEFNNWSXXWATRW-SNVBAGLBSA-N	HEFNNWSXXWATRW	CC(C)Cc1ccc(C(C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	(R)-(-)-Ibuprofen	['(R)-(-)-Ibuprofen', '51146-57-7', '(R)-Ibuprofen', '(-)-Ibuprofen', 'l-Ibuprofen', 'levibuprofen', '(R)-2-(4-Isobutylphenyl)propanoic acid', 'r-ibuprofen', '(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid', '(2R)-2-(4-isobutylphenyl)propanoic acid', '(-)-Ibuprophen', 'CHEMBL427526', 'CHEBI:47835', '(r,s)-ibuprofen', 'R-(-)-p-Isobutylhydratropic acid', 'alphaR-Sethyl-4-(2-methylpropyl)benzeneacetic acid', '(R)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid', '99W8H60N62', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (R)-', '(alphaR)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'Ibuprofen, (-)-', '(R,S)-2-(4-(2-methylpropyl)phenyl)propanoic acid', 'MFCD00069290', 'UNII-99W8H60N62', 'IZP', '(r)(-) ibuprofen', '(r)(-)-ibuprofen', '(R)-IBUPROPHEN', 'IBUPROFEN, (R)-', 'SCHEMBL29057', 'EX-A1358', 'BDBM50169044', 'HY-78131B', 's5899', 'AKOS027320481', 'CS-1394', 'AC-32024', 'DS-11337', 'NS00116011', 'EN300-6505221', 'Q27120818', '(-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', '(-)-.ALPHA.-METHYL-4-(2-METHYLPROPYL)BENZENEACETIC ACID', 'benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (alphaR)-', '(.ALPHA.R)-.ALPHA.-METHYL-4-(2-METHYLPROPYL)BENZENEACETIC ACID', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, (R)-', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (alphaR)- (9CI)', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, (.ALPHA.R)-', '(R)-(-)-Ibuprofen', '(R)-(-)-Ibuprofen', '51146-57-7']	206.13068	2.9637800000000007	missing	mcebio	pluskal_mce_1D2_O19_id
MIBATSHDJRIUJK-ROJLCIKYSA-N	MIBATSHDJRIUJK	COc1ccc(CC2c3cc(Oc4c(O)ccc(CC5c6cc(OC)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1	COc1ccc(C[C@@H]2c3cc(Oc4c(O)ccc(C[C@@H]5c6cc(OC)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1	Neferine	['Neferine', '2292-16-2', 'Neferin', '4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol', '(-)-Neferine', 'BRN 1523459', '4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol', '4-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}-2-{[(1R)-6-METHOXY-1-[(4-METHOXYPHENYL)METHYL]-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-YL]OXY}PHENOL', 'CHEMBL455560', 'SCHEMBL12807595', 'GTPL13234', 'DTXSID40177462', 'CHEBI:176257', 'MIBATSHDJRIUJK-ROJLCIKYSA-N', 'AKOS016002114', 'Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)-', '1ST157233', 'A878384', 'Q-100292', 'A14743', '4-{[(1R)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}-2-{[(1R)-6-methoxy-1-(4-methoxybenzyl)-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl]oxy}phenol', 'Neferine', 'Neferine', '2292-16-2']	624.319937	3.1971700000000016	positive	mcebio	pluskal_mce_1D2_O19_id
CRGDXALGAHKHRS-UHFFFAOYSA-N	CRGDXALGAHKHRS	O=C(CCc1ccc2C=C3C=CC(c4ccc[nH]4)=[N+]3[B-](F)(F)n21)ON1C(=O)CCC1=O	O=C(CCc1ccc2C=C3C=CC(c4ccc[nH]4)=[N+]3[B-](F)(F)n21)ON1C(=O)CCC1=O	Py-BODIPY-NHS ester	"['Py-BODIPY-NHS ester', '201998-61-0', 'BDP 576/589 NHS ester', 'BDP 576/586 NHS ester', 'BP-25126', 'MS-27514', 'E83300', '(2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate', ""2,5-dioxopyrrolidin-1-yl 3-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5lambda4,6lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanoate"", '4-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}-2,2-difluoro-12-(1H-pyrrol-2-yl)-1??,3-diaza-2-boratricyclo[7.3.0.0(3),?]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide', 'Py-BODIPY-NHS ester', 'Py-BODIPY-NHS ester', '201998-61-0']"	426.131092	1.84067	missing	mcebio	pluskal_mce_1D2_O19_id
BVAZQCUMNICBAQ-PZHYSIFUSA-N	BVAZQCUMNICBAQ	COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc3c(cc2)-c2cc4c(ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)c4)n2C(c2ccccc2)O3)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c(cc2)-c2cc4c(ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c4)n2[C@H](c2ccccc2)O3)[nH]1)C(C)C	Elbasvir	"['Elbasvir', '1370468-36-2', 'MK-8742', 'MK 8742', '632L571YDK', 'MK8742', ""Carbamic acid, N,N'-[[(6S)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diyl]bis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester"", 'Methyl ((1S)-1-(((2S)-2-(4-((6S)-10-(2-((2S)-1-((2S)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)pyrrolidin-2-yl)-1H-imidazol-4-yl)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazin-3-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)carbonyl)-2-methylpropyl)carbamate', ""Carbamic acid, N,N'-(((6S)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester"", ""Dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-((S)-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate"", 'Elbasvir [USAN]', 'Elbasvir [USAN:INN]', 'UNII-632L571YDK', 'MK8742; Elbasvir', 'ELBASVIR [INN]', 'ELBASVIR [JAN]', 'ELBASVIR [MI]', 'Elbasvir(MK-8742)', 'ELBASVIR [WHO-DD]', 'ELBASVIR [ORANGE BOOK]', 'CHEMBL3039514', 'SCHEMBL17429773', 'CHEBI:132967', 'C49H55N9O7', 'EX-A2889', 'BDBM50531952', 's5652', 'ELBASVIR COMPONENT OF ZEPATIER', 'ZEPATIER COMPONENT OF ELBASVIR', 'AKOS030526458', 'CCG-270552', 'CS-5332', 'DB11574', 'NCGC00510317-02', 'HY-15789', 'NS00073466', 'EN300-27736678', 'Q19904043', ""Dimethyl N,N'-(((6S)-6-phenylindolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1H-imidazole-5,2-diyl-(2S)-pyrrolidine-2,1-diyl((2S)-3-methyl-1-oxobutane-1,2-diyl)))dicarbamate"", ""Dimethyl((2S,2'S)-((2S,2'S)-2,2'-(5,5'-((S)-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate"", 'METHYL ((S)-1-((S)-2-(4-((S)-10-(2-((S)-1-((METHOXYCARBONYL)-L-VALYL)PYRROLIDIN-2-YL)-1H-IMIDAZOL-5-YL)-6-PHENYL-6H-BENZO[5,6][1,3]OXAZINO[3,4-A]INDOL-3-YL)-1H-IMIDAZOL-2-YL)PYRROLIDIN-1-YL)-3-METHYL-1-OXOBUTAN-2-YL)CARBAMATE', 'methyl {(2S)-1-[(2S)-2-{4-[(6S)-3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate', 'methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(2S)-2-{5-[(9S)-14-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-5-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'A16855', 'Elbasvir', 'Elbasvir', '1370468-36-2']"	881.422445	5.920980000000005	missing	mcebio	pluskal_mce_1D2_O20_id
ZIXDDEATQSBHHL-BEFAXECRSA-N	ZIXDDEATQSBHHL	CSCCC(NC(=O)c1c(-c2ccccc2)cc(NCC(N)CS)cc1)C(=O)O	CSCC[C@H](NC(=O)c1c(-c2ccccc2)cc(NC[C@@H](N)CS)cc1)C(=O)O	FTI 276	"['FTI 276', '170006-72-1', 'FTI-276', 'CHEMBL54044', '(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid', ""(S)-2-(5-(((R)-2-amino-3-mercaptopropyl)amino)-[1,1'-biphenyl]-2-ylcarboxamido)-4-(methylthio)butanoic acid."", 'FTI276', 'GTPL6531', 'SCHEMBL2722114', 'CHEBI:94119', 'DTXSID501124981', 'BDBM50067584', 'AKOS027324207', ""(5-(((R)-2-amino-3-mercaptopropyl)amino)-[1,1'-biphenyl]-2-carbonyl)-L-methionine"", 'NCGC00165796-01', 'HY-15873', 'CS-0009428', 'BRD-K75532464-001-01-4', 'Q27077751', 'N-[2-phenyl-4-N[2(R)-amino-3-mercaptopropylamino benzoyl]-methionine, TFA', ""(S)-2-(5-(((R)-2-Amino-3-mercaptopropyl)amino)-[1,1'-biphenyl]-2-ylcarboxamido)-4-(methylthio)butanoic acid"", '(S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid', '2-{[5-((R)-2-Amino-3-mercapto-propylamino)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid', '2-{[5-(2-Amino-3-mercapto-propylamino)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid', 'N-[[5-[[(2R)-2-Amino-3-mercaptopropyl]amino][1,1a(2)-biphenyl]-2-yl]carbonyl]-L-methionine', ""N-[[5-[[(2R)-2-Amino-3-mercaptopropyl]amino][1,1'-biphenyl]-2-yl]carbonyl]-L-methionine"", '1217471-51-6', 'FTI 276 (TFA)', 'FTI-276 trifluoroacetate salt', '(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid', 'NSC700554', 'SCHEMBL5084899', 'HY-15873A', 'AKOS024457079', 'NSC-700554', 'N-[4-[2-(R)-Amino-3-mercaptopropyl]amino-2-phenylbenzoyl]methionine trifluoroacetate salt', 'MS-30035', 'CS-0033184', 'FTI-276 trifluoroacetate salt, >=95% (HPLC)', 'J-010592', 'Z3243810851', 'N-[4-[2(R)-Amino-3-mercaptopropyl]amino-2-phenylbenzoyl]methionine trifluoroacetate salt', ""L-Methionine,N-[[5-[[(2R)-2-amino-3-mercaptopropyl]amino][1,1\\'-biphenyl]-2-yl]carbonyl]-"", 'FTI 276', 'FTI 276 (TFA)', '1217471-51-6']"	433.149384	2.1433599999999995	missing	mcebio	pluskal_mce_1D2_O20_id
OXDDDHGGRFRLEE-UHFFFAOYSA-N	OXDDDHGGRFRLEE	O=C(CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F	O=C(CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F	Afoxolaner	['Afoxolaner', '1093861-60-9', 'UNII-02L07H6D0U', 'Afoxolaner [USAN]', 'NEXGARD', '02L07H6D0U', '4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-n-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-1-naphthalenecarboxamide', '4-(5-(3-Chloro-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-1-naphthamide', 'DTXSID50148921', 'Afoxolaner (USAN)', 'NEXGARD SPECTRA CONPONENT AFOXOLANER', 'AFOXOLANER CONPONENT OF NEXGARD SPECTRA', '4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide', 'AFOXOLANER (EMA EPAR VETERINARY)', 'AFOXOLANER [EMA EPAR VETERINARY]', '1-Naphthalenecarboxamide, 4-(5-(3-chloro-5-(trifluoromethyl)phenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-', 'Afoxolaner [USAN:INN]', 'afoxolanerum', '4-[5-[3-Chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-1-naphthalenecarboxamide; 4-[5-(3-chloro-5-trifluoromethylphenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-naphthalene-1-carboxylic acid [(2,2,2-trifluoroethylcarbamoyl)-methyl]-amide; Afoxolaner; Nexgard', 'AFOXOLANER [MI]', 'AFOXOLANER [INN]', 'SCHEMBL119580', 'AFOXOLANER [GREEN BOOK]', 'CHEMBL2219412', 'DTXCID5071412', 'BCP21108', 'EX-A3267', 'AKOS040740686', 'Afoxolaner 100 microg/mL in Acetonitrile', 'HY-16974', 'MS-30823', 'CS-0013215', 'D10361', 'G15956', 'Q21051346', '1-NAPHTHALENECARBOXAMIDE, 4-(5-(3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDRO-5- (TRIFLUOROMETHYL)-3-ISOXAZOLYL)-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL)-', '4-(5-(3-chloro-5-(trifluoromethyl)-phenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl-1-naphthalenecarboxamide', '4-(5-(3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDROISOXAZOL-3-YL(-N- (2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL(NAPHTHALENE-1-CARBOXAMIDE', '4-(5-(3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDROISOXAZOL-3-YL(-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL(NAPHTHALENE-1-CARBOXAMIDE', '4-(5-(3-Chloro-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)naphthalene-1-carboxamide', 'C26H17ClF9N3O3', 'J3.498.573A', '4-[(5R)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide', 'Afoxolaner', 'Afoxolaner', '1093861-60-9']	625.081473	5.855240000000003	negative	mcebio	pluskal_mce_1D2_O20_id
HJOUSWJOPKLCGA-SOFGYWHQSA-N	HJOUSWJOPKLCGA	NC=C1Cc2ccccc2C1=O	N/C=C1\Cc2ccccc2C1=O	Drinidene	['Drinidene', '53394-92-6', '2-(Aminomethylene)-1-indanone', '1H-Inden-1-one, 2-(aminomethylene)-2,3-dihydro-', 'CP-24,877', 'NSC-299237', 'CP-24877', 'G715G2AW6N', '2-(aminomethylidene)-2,3-dihydro-1h-inden-1-one', 'UNII-G715G2AW6N', 'Drinidene [USAN:INN]', '(2E)-2-(aminomethylidene)-3H-inden-1-one', 'DRINIDENE [INN]', 'Drinidene (USAN/INN)', 'DRINIDENE [USAN]', 'SCHEMBL121997', 'CHEMBL4297145', 'DTXSID301023826', 'NSC299237', 'AKOS034130847', 'AKOS040751642', 'NSC 299237', 'D03908', '2-(Aminomethylene)-2,3-dihydro-1H-inden-1-one', 'Q27278865', '(2E)-2-(aminomethylidene)-2,3-dihydro-1H-inden-1-one', '(2E)-2-(AMINOMETHYLENE)-2,3-DIHYDRO-1H-INDEN-1-ONE', 'Drinidene', 'Drinidene', '53394-92-6']	159.068414	1.1585800000000002	positive	mcebio	pluskal_mce_1D2_O20_id
COTWKBGJQJEJHE-UHFFFAOYSA-N	COTWKBGJQJEJHE	N=C(N)NC(=O)CC(Nc1nc(N=C(N)N)nc(NC2CCC(NC(=O)Cn3nnc(-c4ccc(F)cc4)n3)CC2)n1)C1CC1	N=C(N)NC(=O)CC(Nc1nc(N=C(N)N)nc(NC2CCC(NC(=O)Cn3nnc(-c4ccc(F)cc4)n3)CC2)n1)C1CC1	MRL-494 (hydrochloride)	['MRL-494 (hydrochloride)', 'MRL-494 hydrochloride', 'HY-128773A', 'MS-31007', 'CS-0136865', 'MRL-494 (hydrochloride)', 'MRL-494 (hydrochloride)', None]	622.311293	-1.822979999999996	missing	mcebio	pluskal_mce_1D2_O20_id
QJVXKWHHAMZTBY-GCPOEHJPSA-N	QJVXKWHHAMZTBY	COc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(O)C1O	COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Syringin	['Syringin', 'Eleutheroside B', '118-34-3', 'Syringoside', 'Lilacin', 'Methoxyconiferine', 'Ligustrin', 'Syrigin', 'Syringenin', 'MAGNOLENIN A', 'Sinapyl alcohol 4-O-glucoside', 'Ilexanthin A', 'Magnolenin', 'Magmolenin A', 'UNII-I6F5B11C96', 'CHEBI:9380', 'I6F5B11C96', 'NSC 287441', '4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside', 'CHEMBL250872', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol', 'DTXSID2042438', 'NSC-287441', 'Glucoside, 4-(3-hydroxypropenyl)-2,6-dimethoxyphenyl, D', 'sinapyl alcohol-4-O-beta-D-glucopyranoside', 'ELEUTHEROSIDE B (USP-RS)', 'ELEUTHEROSIDE B [USP-RS]', '.beta.-Terpineol', 'beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl', 'beta-D-Glucopyranoside, 4-((1E)-3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl', 'Ligustrin (VAN)', 'Syringinenin', 'Alyposide', 'Methoxyconiferin', 'NSC287441', '4-((1E)-3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenyl beta-D-glucopyranoside', 'Syringin,(S)', 'SYRINGIN [MI]', 'bmse000613', 'MLS000574917', 'SCHEMBL409032', 'MEGxp0_000264', 'DTXCID0022438', 'ACon1_000108', 'QJVXKWHHAMZTBY-GCPOEHJPSA-N', 'HMS2217D04', 'HMS3885E08', 'HY-N0824', 'Eleutheroside B, analytical standard', 'BDBM50241356', 'MFCD00016778', 'NSC791584', 's3841', 'AKOS015912605', 'CCG-268321', 'NSC-791584', 'NCGC00180873-01', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]tetrahydropyran-3,4,5-triol', 'SMR000156227', 'CS-0009856', 'NS00023810', 'C01533', '4-O-(beta-D-glucosyl)-trans-4-sinapoyl alcohol', '4-O-(beta-D-glucosyl)-trans-4-sinapyl alcohol', 'A803915', 'ELEUTHEROSIDE B (CONSTITUENT OF ELEUTHERO)', 'Q891785', 'Q-100086', 'ELEUTHEROSIDE B (CONSTITUENT OF ELEUTHERO) [DSC]', 'Eleutheroside B, United States Pharmacopeia (USP) Reference Standard', '(E)-4-[-3-Hydroxy-1-propenyl]-2,6-dimethoxyphenyl-beta-D-glucopyranoside', '.beta.-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl', '2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol', '4-((1E)-3-HYDROXY-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL-.BETA.-D-GLUCOPYRANOSIDE', '4-((1E)-3-HYDROXY-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL-beta-D-GLUCOPYRANOSIDE', 'I(2)-D-Glucopyranoside, 4-[(1E)-3-hydroxy-1-propen-1-yl]-2,6-dimethoxyphenyl', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-oxidanylprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'eleutheroside-b', '2,6-Dimethoxy-4-(3-hydroxy-1-propenyl)phenyl beta-D-glucopyranoside', 'Syringin', 'Syringin', '118-34-3']	372.142032	-2.5539399999999977	negative	mcebio	pluskal_mce_1D2_O20_id
GEHZIZWHNLQFAS-OAHLLOKOSA-N	GEHZIZWHNLQFAS	CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3nc(C)cc(OC4CC(F)(F)C4)c3)cc2)nn1	CNC(=O)c1cn(C[C@H](F)CCc2nnc(NC(=O)Cc3nc(C)cc(OC4CC(F)(F)C4)c3)cc2)nn1	IPN60090	['IPN60090', 'IPN-60090', 'IACS-6274', '1853164-83-6', 'CHEMBL4741924', '1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide', 'IACS6274', 'O6ZT4D087I', 'Ipn 60090', 'SCHEMBL17396805', 'GTPL12712', 'GEHZIZWHNLQFAS-OAHLLOKOSA-N', 'EX-A8645', 'IPN 60090 [WHO-DD]', 'BDBM50548670', 'NSC830912', 'AKOS040733265', 'NSC-830912', 'Compound 27 [PMID: 33118821]', 'MS-29839', 'CID 118627280', 'HY-103671', 'CS-0030361', 'G17637', '1-((2R)-4-(6-(2-(4-(3,3-DIFLUOROCYCLOBUTOXY)-6-METHYLPYRIDIN-2-YL)ACETAMIDO)PYRIDAZIN-3-YL)-2-FLUOROBUTYL)-N-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE', '4-((3,3-DIFLUOROCYCLOBUTYL)OXY)-N-(6-((3R)-3-FLUORO-4-(4-((METHYLAMINO)CARBONYL)-1H-1,2,3-TRIAZOL-1-YL)BUTYL)-3-PYRIDAZINYL)-6-METHYL-2-PYRIDINEACETAMIDE', 'IPN60090', 'IPN60090', '1853164-83-6']	532.215821	1.39786	both	mcebio	pluskal_mce_1D2_O20_id
XIQVNETUBQGFHX-UHFFFAOYSA-N	XIQVNETUBQGFHX	CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	oxybutynin	['oxybutynin', '5633-20-5', 'Ditropan', 'Oxytrol', 'Oxibutyninum', 'kentera', 'Oxybutynine', 'Oxybutyninum', 'Oxibutinina', 'Oxybutinin', 'Cystrin', 'Oxybutynine [INN-French]', 'Oxybutyninum [INN-Latin]', 'Anturol', 'Oxibutinina [INN-Spanish]', '4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'Oxytrol for Women', 'Oxybutynin transdermal', 'CCRIS 1923', 'HSDB 3270', '4-Diethylamino-2-butinyl alpha-cyclohexylmandelat', 'Oxybutynin transdermal patch', '4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate', 'UNII-K9P6MC7092', 'CHEBI:7856', 'Oxybutynin (Ditropan)', '4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'K9P6MC7092', '4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester', 'CHEMBL1231', 'Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester', 'DTXSID0023406', '5633-20-5 (free)', 'MFCD00865252', 'Oxybutynin Base', 'Oxybutynine (INN-French)', 'Oxybutyninum (INN-Latin)', 'Oxibutinina (INN-Spanish)', 'OXYBUTYNIN (MART.)', 'OXYBUTYNIN [MART.]', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate', 'rac-4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate', 'transdermal patch', '(R)-4-(Diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'Lyrinel XL', 'Oxybutynin [USAN:INN:BAN]', 'oxybutynin topical gel', 'Oxybutinyn', '(RS)-oxybutynin', 'Anturol (TN)', 'Oxytrol (TN)', '4-(diethylamino)-2-butynyl-alpha-phenylcyclohexaneglycolate', 'OXYBUTYNIN [MI]', 'OXYBUTYNIN [INN]', 'Oxybutynin (USAN/INN)', 'Prestwick0_000287', 'Prestwick1_000287', 'Prestwick2_000287', 'Prestwick3_000287', 'GELNIQUE 3%', 'OXYBUTYNIN [HSDB]', 'OXYBUTYNIN [USAN]', '4-(diethylamino)-2-butynyl-alpha-cyclohexyl-alpha-hydroxybenzeneacetate', 'OXYBUTYNIN [VANDF]', 'SCHEMBL2992', 'OXYBUTYNIN [WHO-DD]', 'Lopac0_000923', 'BSPBio_000194', 'GTPL359', 'MLS006010052', 'OXYBUTYNIN [EMA EPAR]', 'SPBio_002413', 'BPBio1_000214', 'DTXCID503406', 'OXYBUTYNIN [ORANGE BOOK]', 'G04BD04', 'OXYBUTYNIN, Oxybutynin chloride', 'CHEBI:144551', 'HMS3884K08', 'BCP12179', 'HY-B0267', 'AB7701', 'BDBM50165019', 's1754', 'AKOS015896242', 'Cyclohexaneglycolic acid, .alpha.-phenyl-, 4-(diethylamino)-2-butynyl ester', 'AC-2153', 'CCG-205005', 'DB01062', 'KS-5221', 'SDCCGSBI-0050898.P003', 'MRF-0000601', 'NCGC00015767-03', 'NCGC00015767-04', 'NCGC00015767-06', 'NCGC00015767-07', 'NCGC00015767-09', 'NCGC00015767-10', 'NCGC00015767-21', 'NCGC00089795-02', 'SMR001550466', 'SBI-0050898.P002', 'NS00010348', 'SW196787-3', 'C07360', 'D00465', 'EN300-6478839', 'A831004', 'L000923', 'Q1060922', 'BRD-A65013509-003-03-8', 'BRD-A65013509-003-13-7', 'Z2588038990', '4-(Diethylamino)-2-butynyl .alpha.-phenylcyclohexaneglycolate', '4-(Diethylamino)-2-butynyl cyclohexyl(hydroxy)phenylacetate #', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)(phenyl)acetate', '4-diethylaminobut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', '(R)-4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', '(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid 4-(diethylamino)but-2-ynyl ester', 'alpha-cyclohexyl-alpha-hydroxybenzeneacetic acid 4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, a-cyclohexyl-a-hydroxy-,4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butyn-1-yl ester', '119579-36-1', 'Ditropan Xl', '(+/-)-OXYBUTYNIN(Hydrochloride form)', 'FT-0603679', 'oxybutynin', 'Oxybutynin', '5633-20-5']	357.230394	3.288190000000002	positive	mcebio	pluskal_mce_1D2_O20_id
XUKUURHRXDUEBC-KAYWLYCHSA-N	XUKUURHRXDUEBC	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O	atorvastatin	['atorvastatin', '134523-00-5', 'Tozalip', 'Xavator', 'Cardyl', 'Lipitor', 'ATORVASTATIN CALCIUM', 'Torvast', 'atorvastatina', 'atorvastatine', 'Atofast', 'Atorcor', 'Atorlip', 'Lipilou', 'Lipinon', 'Atorin', 'Ator', '110862-48-1', 'atorvastatinum', 'CCRIS 7159', '(3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', 'HSDB 7039', 'rel-Atorvastatin', 'UNII-A0JWA85V8F', 'A0JWA85V8F', 'Atorvastatin (INN)', 'DTXSID8029868', 'CHEBI:39548', 'CI 981', 'CI-981', 'Lipitor (TN)', '(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid', 'CHEMBL1487', 'DTXCID509868', '(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R-(R*,R*))-', 'ATORVASTATIN [INN]', '134523-03-8', 'Atorvastatin [INN:BAN]', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (betaR,deltaR)-', '7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID', 'Atorvastatin calcium salt', 'atrovastin', 'Lipitor(TM)', '(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid', '(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID', 'Sortis (TN)', 'MFCD00899261', 'NCGC00159458-03', '(3R,5R)-7-(3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '7-(2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL)-3,5-DIHYDROXY-HEPTANOIC ACID', 'Atorvastatin & Primycin', 'ATORVASTATIN [MI]', 'ATORVASTATIN [HSDB]', 'SCHEMBL3831', 'ATORVASTATIN [VANDF]', 'ATORVASTATIN [WHO-DD]', 'BIDD:GT0336', 'Atorvastatin (Relative Stereo)', 'GTPL2949', 'BDBM22164', 'C10AA05', 'DTXSID60274003', 'XUKUURHRXDUEBC-KAYWLYCHSA-N', 'HMS3715L05', 'HMS3886C20', 'Lipilou; Tozalip; Torvast; Cardyl', '(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', 'HY-B0589', 'Tox21_302417', 's5715', 'AKOS000281127', 'AC-9386', 'CCG-221172', 'DB01076', 'MRF-0000761', 'NCGC00159458-02', 'NCGC00159458-20', 'NCGC00255181-01', 'AS-35260', 'CAS-134523-00-5', 'NS00009054', 'C06834', 'D07474', 'A802259', 'A806791', 'A806793', 'EN300-18527331', 'Q668093', 'SR-01000872702', 'SR-01000872702-1', 'BRD-K69726342-001-02-6', 'Atorvastatin is known as an HMG-CoA reductase inhibitor.', '(.BETA.R,.DELTA.R)-2-(P-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-ISOPROPYL-3-PHENYL-4-(PHENYLCARBAMOYL)PYRROLE-1-HEPTANOIC ACID', '(3R,5R)-7-[2-(4-FLUOROPHENYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-5-PROPAN-2-YL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID', '(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid', '(3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(betaR,deltaR)-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic Acid', '(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-pyrrole-1-heptanoic Acid', '1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, (R-(R*,R*))-', 'sodium 7-[5-(4-fluorophenyl)-2-isopropyl-4-phenyl-3-(phenylcarbamoyl)-2,3-dihydropyrrol-1-yl]-3,5-dihydroxy-heptanoate', 'ACT03225', 'Atorvastatin (hemicalcium salt)', 'CI-981; Atorvastatin hemicalcium', 'atorvastatin', 'Atorvastatin (hemicalcium salt)', '134523-03-8']	558.253	5.063530000000006	positive	mcebio	pluskal_mce_1D2_O20_id
VJSCHQMOTSXAKB-YCRREMRBSA-N	VJSCHQMOTSXAKB	COc1c(O)ccc(C=CC(=O)NCC(O)c2ccc(O)cc2)c1	COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1	N-Feruloyloctopamine	['N-Feruloyloctopamine', '66648-44-0', 'N-trans-Feruloyloctopamine', 'N-?Feruloyloctopamine', 'Octopamine, N-feruloyl-', 'Trans-N-Feruloyloctopamine', '(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide', 'N-eruloyloctopamine', 'N-feruloyl-Octopamine', 'Octopamine,N-feruloyl-', 'N-cis-Feruloyloctopamine', 'CHEMBL3793646', 'SCHEMBL25866657', 'ACon1_000775', 'DTXSID30904229', '(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide', 'CHEBI:191530', 'HY-N2232', 'AKOS032948228', 'NCGC00169371-01', 'MS-24941', '1ST170363', 'CS-0019555', 'NS00096987', 'N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl] ferulamide', 'BRD-A35166833-001-01-6', 'Feruloyloctopamine', 'N-[2-(4-Hydroxyphenyl)-2-hydroxyethyl]-3-(3-methoxy-4-hydroxyphenyl)acrylamide', 'N-\u200bFeruloyloctopamine', 'N-Feruloyloctopamine', 'N-\u200bFeruloyloctopamine', '66648-44-0']	329.126323	0.4727499999999997	both	mcebio	pluskal_mce_1D2_O20_id
WVXRAFOPTSTNLL-NKWVEPMBSA-N	WVXRAFOPTSTNLL	Nc1c2ncn(C3CCC(CO)O3)c2ncn1	Nc1c2ncn([C@H]3CC[C@@H](CO)O3)c2ncn1	2',3'-Dideoxyadenosine	"[""2',3'-Dideoxyadenosine"", '4097-22-7', 'dideoxyadenosine', ""ADENOSINE, 2',3'-DIDEOXY-"", 'ddAdo', '((2S,5R)-5-(6-Amino-9H-purin-9-yl)tetrahydrofuran-2-yl)methanol', 'NSC-98700', 'NSC 98700', 'dideoxy adenosine', 'DIDANOSINE IMPURITY G', 'D2A', 'DTXSID2023771', '4Q86AH641A', 'MFCD00010534', 'NCGC00090791-03', 'DTXCID203771', '[(2S,5R)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methanol', ""9-(2,3-Dideoxy-beta-D-glycero-pentofuranosyl)-9H-purin-6-amine (2',3'-Dideoxyadenosine)"", 'SMR000677932', 'CCRIS 428', 'CAS-4097-22-7', 'CHEMBL14925', 'EINECS 223-853-2', 'BRN 0619924', 'NSC98700', 'UNII-4Q86AH641A', '[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydrofuran-2-yl]methanol', 'ddA & GM-CSF', ""2'-3'-dideoxyadenosine"", 'SCHEMBL3541', 'DIDEOXYADENOSINE [MI]', '5-26-16-00256 (Beilstein Handbook Reference)', 'MLS001055366', 'MLS006010855', 'CHEMBL23094', '[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol', 'DIDEOXYADENOSINE [MART.]', 'CHEBI:91207', 'WVXRAFOPTSTNLL-NKWVEPMBSA-N', 'HMS3039N07', 'Tox21_111022', 'Tox21_201121', 'AC-332', 'BDBM50004352', 's5979', 'AKOS015833087', 'AKOS015896852', 'CS-W014157', 'DIDANOSINE IMPURITY G [WHO-IP]', 'HY-W013441', 'NCGC00090791-01', 'NCGC00090791-02', 'NCGC00090791-04', 'NCGC00258673-01', 'AS-12357', ""2',3'-DIDEOXYADENOSINE [WHO-IP]"", 'DIDANOSINE IMPURITY G [EP IMPURITY]', ""2',3'-Dideoxyadenosine, >=97% (HPLC)"", 'AM20100090', 'D3065', 'NS00030891', '9-(2,3-Dideoxy-beta-D-ribofuranosyl)adenine', 'A848008', 'W-202681', 'Q27163127', '[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methanol', '[(2R,5S)-5-(6-Amino-purin-9-yl)-tetrahydro-furan-2-yl]-methanol', '2 inverted exclamation marka,3 inverted exclamation marka-Dideoxyadenosine', ""2',3'-Dideoxyadenosine & Granulocyte-macrophage colony-stimulating factor"", ""6-AMINO-9-(2',3'-DIDEOXY-.BETA.-D-GLYCERO-PENTOFURANOSYL)PURINE"", 'Didanosine impurity G, European Pharmacopoeia (EP) Reference Standard', '9-(2,3-DIDEOXY-.BETA.-D-GLYCERO-PENTOFURANOSYL)-9H-PURIN-6-AMINE [WHO-IP]', '9-(2,3-Dideoxy-beta-D-glycero-pentofuranosyl)-9H-purin-6-amine (2?,3?-Dideoxyadenosine)', 'Acerola', ""2\\',3\\'-Dideoxyadenosine"", ""Adenosine, 2'.3'-dideoxy"", ""2',3'-Dideoxyadenosine"", ""2',3'-Dideoxyadenosine"", '4097-22-7']"	235.106925	-0.7306300000000001	positive	mcebio	pluskal_mce_1D2_O21_id
DQNGMIQSXNGHOA-JXQVETIVSA-N	DQNGMIQSXNGHOA	CCCC=C1OC(=O)C2=C1CCC(O)C2O	CCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@H]2O	senkyunolide I	['senkyunolide I', 'Ligustilidiol', '94596-28-8', '(Z)-Ligustilidiol', 'Ligustilidiol, (Z)-', 'Trans-6,7-dihydroxyligustilide', 'UNII-12PJ07292V', '12PJ07292V', '1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-', '(3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one', '1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6alpha,7beta)-', '(3Z,6R,7R)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one', 'C12H16O4', 'Senkyunolide-I', 'SCHEMBL11967648', 'DTXSID001317406', 'HY-N0745', 'MFCD20527301', 's3275', 'AKOS037514838', 'MS-23261', 'CS-0009777', 'Q27251426', '1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-4,5,6,7-TETRAHYDRO-6,7-DIHYDROXY-, (3Z,6.ALPHA.,7.BETA.)-', '88551-87-5', 'A14854', '(3E)-3-Butylidene-4,5,6,7-tetrahydro-6alpha,7beta-dihydroxyisobenzofuran-1(3H)-one', 'senkyunolide I', 'Senkyunolide I', '94596-28-8']	224.104859	1.0394	missing	mcebio	pluskal_mce_1D2_O21_id
UDSAIICHUKSCKT-UHFFFAOYSA-N	UDSAIICHUKSCKT	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	Bromophenol blue	"['Bromophenol blue', '115-39-9', 'BROMPHENOL BLUE', 'Albutest', 'Tetrabromphenol Blue', ""3,3',5,5'-Tetrabromophenolsulfonphthalein"", ""3',3'',5',5''-Tetrabromophenolsulfonephthalein"", 'CCRIS 5487', 'NSC 7818', 'NSC-7818', 'EINECS 204-086-2', 'Bromphenol Blue Sultone Form', 'MFCD00005875', ""3',3'',5',5''-Tetrabromophenolsulfophthalein"", 'BRN 0061698', 'DTXSID6041682', 'UNII-0R2969YC90', 'CHEBI:59424', 'AI3-52697', 'HSDB 7728', '0R2969YC90', ""Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-"", 'bromophenol blue, sultone form', 'Bromophenol blue (sodium salt)', 'DTXCID4021682', 'NSC7818', '5-19-03-00458 (Beilstein Handbook Reference)', ""Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-"", 'Bromophenol blue indicator (3.0-4.6)', ""4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2,6-dibromophenol)"", ""Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-, S,S-dioxide"", 'Albutest;NSC 7818; Tetrabromophenolsulfophthalein', 'Bromophenol Blue (BPB)', ""Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide"", ""4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(2,6-DIBROMOPHENOL)"", 'C19H10Br4O5S', 'Brophenol Blue', 'BROMOPHENOLBLUE', 'Bromophenol Blue solution', 'Bromophenol blue indicator', 'Bromophenol Blue ACS Grade', 'Bromophenol blue solution R2', 'SCHEMBL19631', 'BROMPHENOL BLUE [MI]', 'Tetrabromophenolsulfonphthalein', 'Bromophenol Blue, ACS reagent', 'BROMPHENOL BLUE [INCI]', 'BROMOPHENOL BLUE [HSDB]', 'CHEMBL2103765', 'BDBM85044', 'Bromophenol Blue (Technical Grade)', 'AMY22379', 'Bromophenol Blue, ACS reagent, EP', 'CAS_8272', 'HY-B1571', 'NSC_8272', 'Bromophenol Blue, JIS special grade', 'Tox21_302080', 'HB0718', 'STL453501', 'AKOS000813838', ""3,5,5'-Tetrabromophenolsulfonphthalein"", 'Bromophenol Blue, electrophoresis grade', 'HY-W110798', 'NCGC00255409-01', '2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]phenol', 'AC-12376', 'CAS-115-39-9', 'CAS_115-39-9', 'DB-041264', ""3',5',5''-Tetrabromophenolsulfonephthalein"", 'B0118', 'B0631', 'CS-0013463', 'CS-0169194', 'NS00001368', 'H10711', ""3',3'',5',5''-Tetrabromophenolsulfonphthalein"", 'A803432', 'Q421129', 'J-610052', '4,4-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-phenol]', ""Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide"", '3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide', '2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]phenol', '2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol', '4-[3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-2,6-bis(bromanyl)phenol', 'FT-0614001', ""4,4'-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-phenol]"", '2-[Bis(3,5-dibromo-4-hydroxyphenyl)hydroxymethyl]benzenesulfonic acid gamma-sultone', ""4,4'-(3H-2,1-Benzoxathiol-3-ylidene) bis-[2,6-dibromophenol] S,S-Dioxide"", '38387-92-7', 'Bromophenol blue', 'Bromophenol blue', '115-39-9']"	665.698243	4.961640000000004	negative	mcebio	pluskal_mce_1D2_O21_id
ACIMRXKJKQGBGL-UHFFFAOYSA-N	ACIMRXKJKQGBGL	NCCNS(=O)(=O)c1c2cccc(Cl)c2ccc1	NCCNS(=O)(=O)c1c2cccc(Cl)c2ccc1	N-(2-Aminoethyl)-5-chloronaphthalene-1-sulfonamide	['N-(2-Aminoethyl)-5-chloronaphthalene-1-sulfonamide', '83298-75-3', 'CHEMBL219301', 'Tocris-0366', 'CBiol_002054', 'BSPBio_001382', 'A-3', 'SCHEMBL2739414', 'DTXSID00274345', 'CHEBI:107666', 'Bio1_000340', 'Bio1_000829', 'Bio1_001318', 'HMS1791F04', 'HMS1989F04', 'HMS3402F04', 'N-(2-AMINOETHYL)-5-CHLORO-NAPHTHALENE-1-SULFONAMIDE', 'BDBM50375645', 'SDCCGSBI-0633780.P001', 'NCGC00024555-01', 'NCGC00024555-02', 'NCGC00024555-03', 'NCGC00024555-04', 'NCGC00024555-05', 'NCGC00024555-06', 'N-(2-aminoethyl)-5-chloro-1-naphthalenesulfonamide', 'BRD-K51215422-001-02-3', 'BRD-K51215422-003-01-1', 'Q27185988', '5-Chloro-naphthalene-1-sulfonic acid, (2-amino-ethyl)-amide', '78957-85-4', 'A-3 (hydrochloride)', 'A-3 Hydrochloride', 'A3 hydrochloride', 'N-(2-Aminoethyl)-5-chloronaphthalene-1-sulfonamide hydrochloride', 'N-(2-Aminoethyl)-5-chloronaphthalene-1-sulphonamide hydrochloride', 'MFCD00077311', 'A3 HCl', 'SCHEMBL3503907', 'CHEMBL1255867', 'DTXSID301017465', 'Tox21_501027', 'CCG-222331', 'LP01027', 'NCGC00094317-01', 'NCGC00261712-01', 'MS-24744', 'A3 hydrochloride, >=98% (HPLC), solid', 'HY-125957', 'CS-0103566', 'FT-0645250', 'SR-01000597803', 'SR-01000597803-1', 'N-(2-Aminoethyl)-5-chloronaphthalene-1-sulfonamide HCl', 'N-(2-Aminoethyl)-5-chloronaphthalene-1-sulfonamide', 'A-3 (hydrochloride)', '78957-85-4']	284.038626	1.1937700000000009	positive	mcebio	pluskal_mce_1D2_O21_id
BUPRVECGWBHCQV-UHFFFAOYSA-N	BUPRVECGWBHCQV	CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN	CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN	ganaplacide	['ganaplacide', '1261113-96-5', 'KAF-156', 'KAF156', '2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone', 'GNF 156', 'GNF-156', '2-Amino-1-(2-(4-fluorophenyl)-3-((4-fluorophenyl)amino)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)ethanone', 'KAF 156', '85VMN9JU7A', 'CHEMBL2058833', '2-Amino-1-(2-(4-fluorophenyl)-3-((4-fluorophenyl)amino)-5,6-dihydro-8,8-dimethylimidazo(1,2-a)pyrazin-7(8H)-yl)ethanone', '2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethanone', 'Ethanone, 2-amino-1-(2-(4-fluorophenyl)-3-((4-fluorophenyl)amino)-5,6-dihydro-8,8-dimethylimidazo(1,2-a)pyrazin-7(8H)-yl)-', 'GANAPLACIDE [INN]', 'UNII-85VMN9JU7A', 'GANAPLACIDE [WHO-DD]', 'GNF156', 'GTPL9946', 'SCHEMBL1047381', 'TQR0232', 'DTXSID701105307', 'BCP21186', 'EX-A6670', 'BDBM50388532', 'MFCD28502124', 'AKOS030629999', 'SB17068', 'AS-49356', 'HY-108024', 'CS-0027183', 'H11185', 'A856033', 'Q28209255', 'KAF 156; KAF156; GNF-156; GNF156; GNF 156; Ganaplacide', 'Ganaplacide (hydrochloride)', 'Ganaplacide hydrochloride', 'HY-108024A', 'MS-28107', 'CS-0135119', 'F82745', 'KAF156 (hydrochloride); GNF156 (hydrochloride)', 'ganaplacide', 'Ganaplacide (hydrochloride)', '1261113-96-5']	411.187067	2.41195	both	mcebio	pluskal_mce_1D2_O21_id
LPNBBFKOUUSUDB-UHFFFAOYSA-N	LPNBBFKOUUSUDB	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)O)cc1	4-Methylbenzoic acid	['4-Methylbenzoic acid', 'P-TOLUIC ACID', '99-94-5', '4-Toluic acid', 'p-Methylbenzoic acid', 'Benzoic acid, 4-methyl-', 'Crithminic acid', 'p-Toluylic acid', 'p-Carboxytoluene', 'para-Toluic acid', '4-Methyl-Benzoic Acid', 'Toluate', 'Toluenecarboxylic acid', 'NSC 2215', 'MFCD00002565', 'p-toluic-2,3,5,6-d4 acid', '4-Methyl benzoic acid', 'A26GBX5SSV', 'DTXSID6021618', 'CHEBI:36635', '1219798-71-6', 'NSC-2215', 'Supported benzoic acid  (100-200/2.5-3.0)', '4-Methylbenzoic acid(Flakes or Chunks or Granular)', 'p-toluicacid', '4MA', '4-MethylbenzoicAcid', 'EINECS 202-803-3', 'UNII-A26GBX5SSV', 'BRN 0507600', 'Crithmic acid', 'rho-toluic acid', 'AI3-15627', 'para toluic acid', '4-methylbenzic acid', 'p-methyl benzoic acid', 'p-Tolylcarboxylic acid', 'p-Toluic acid, 98%', 'Benzoic acid,4-methyl-', 'TOLUIC ACID, P-', 'bmse000414', 'WLN: QVR D1', 'NCIOpen2_001271', 'SAMPL4, O2', 'P-TOLUIC ACID [MI]', 'SCHEMBL93638', '4-methylbenzenecarboxylic acid', 'CHEMBL21708', 'DTXCID801618', 'DIETHYLETHYLCHLOROMALONATE', 'NSC2215', '2420-97-5 (cadmium salt)', 'BDBM197303', 'p-Toluic acid, analytical standard', 'CS-D0602', 'Tox21_201091', 'STK498227', 'AKOS000119644', 'AC-3061', 'AM10618', 'BS-3777', 'CAS-99-94-5', 'NCGC00091128-01', 'NCGC00091128-02', 'NCGC00258643-01', 'HY-76547', 'SY003713', 'NS00005898', 'T0293', 'EN300-18325', 'C01454', 'D70680', 'p-Toluic acid, Vetec(TM) reagent grade, 98%', 'A846107', 'AB-131/40170882', 'Q1607905', 'W-100006', 'Z57902424', 'F1679-0157', '4-Methylbenzoic acid; p-Toluylic acid; Crithminic acid; Toluenecarboxylic acid', 'InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10', '4-Methylbenzoic acid4-Methylbenzoic acid', 'FT-0654542', '4-Methylbenzoic acid', 'p-Toluic acid', '99-94-5']	136.052429	1.5838	missing	mcebio	pluskal_mce_1D2_O21_id
GKAJCVFOJGXVIA-DXKBKAGUSA-N	GKAJCVFOJGXVIA	COc1c(O)cc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1	COc1c(O)cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	rhapontin	"['rhapontin', 'Rhaponticin', '155-58-8', 'Ponticin', 'Rhaponiticin', 'CHEBI:8824', 'K691M2Z08V', 'NSC 43321', '3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)vinyl]phenyl-beta-d-glucopyranoside', '(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-((E)-3-hydroxy-4-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'UNII-K691M2Z08V', 'NSC-43321', 'Rhaponticin,(S)', '3-Hydroxy-5-(2-(3-hydroxy-4-methoxyphenyl)vinyl)phenyl-beta-D-glucopyranoside', 'Rose oxide (cis)', '(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-(3-hydroxy-4-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'EINECS 205-845-0', 'Rhapontin, 95%', 'Rhapontigenin, 3-beta-D-glucopyranoside', 'RHAPONTIN [MI]', 'Glucopyranoside, rhapontigenin-3, beta-D-', 'Spectrum5_001757', 'BSPBio_002946', 'MLS002207294', 'Rhapontin, analytical standard', 'SCHEMBL160068', 'CHEMBL109266', 'CHEBI:92176', 'HMS503I09', 'beta-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl', 'BDBM644049', 'DTXSID201018153', 'GLXC-13093', 'HY-N0671', 'US11866416, Example 12', 'CCG-38881', 'LMPK13090002', 'MFCD00010117', 's9083', 'AKOS016034205', '3-Hydroxy-5-(2-(3-hydroxy-4-methoxyphenyl)ethenyl)phenyl-beta-D-glucopyranoside', 'beta-D-Glucopyranoside, 3-hydroxy-5-(2-(3-hydroxy-4-methoxyphenyl)ethenyl)phenyl', 'IDI1_001004', 'NCGC00178379-01', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', '3,3 inverted exclamation marka,5-Trihydroxy-4 inverted exclamation marka-methoxystilbene 3-O-|A-D-glucoside', 'AC-34809', 'AS-77402', 'SMR001306806', 'N,N-Bis(trimethylsilyl)-1,4-butanediamine', 'CS-0009703', 'R0252', 'A809657', 'SR-05000002217', 'Q-100184', 'Q7320229', 'SR-05000002217-2', 'BRD-K10098805-001-02-0', ""3,3',5-Trihydroxy-4'-methoxystilbene 3-O-beta-D-glucoside"", '.beta.-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl', 'ss-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl', '3-HYDROXY-5-((1E)-2-(3-HYDROXY-4-METHOXYPHENYL)ETHENYL)PHENYL .BETA.-D-GLUCOPYRANOSIDE', 'Rhapontin, 65%', 'Rhapontigenin glucoside', 'rhapontin', 'Rhapontin', '155-58-8']"	420.142032	-1.50356	negative	mcebio	pluskal_mce_1D2_O21_id
QCGUSIANLFXSGE-GFCCVEGCSA-N	QCGUSIANLFXSGE	Cn1nnc(-c2ncc(-c3c(F)cc(N4CC(COP(=O)(O)O)OC4=O)cc3)cc2)n1	Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3)cc2)n1	Tedizolid phosphate	['Tedizolid phosphate', '856867-55-5', 'Torezolid phosphate', 'Sivextro', 'TR-701FA', 'TR-701 FA', '(R)-(3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-2-oxooxazolidin-5-yl)methyl dihydrogen phosphate', 'Tedizolid (phosphate)', 'CHEBI:83326', 'TR-701-FA', 'UNII-O7DRJ6R4DW', 'O7DRJ6R4DW', 'Tedizolid phosphate [USAN]', 'DTXSID30234977', '856867-55-5 (phosphate)', 'TR-701 FREE ACID PHOSPHATE', 'DA7218', '[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate', '[(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate', '2-OXAZOLIDINONE, 3-(3-FLUORO-4-(6-(2-METHYL-2H-TETRAZOL-5-YL)-3-PYRIDINYL)PHENYL)-5-((PHOSPHONOOXY)METHYL)-, (5R)-', 'MFCD28098176', 'TedizolidPhosphate', 'tedizolid-phosphate', 'Sivextro (TN)', '((5R)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl)methyl dihydrogen phosphate', '((5R)-3-(3-FLUORO-4-(6-(2-METHYL-2H-TETRAZOL-5-YL)PYRIDIN-3-YL)PHENYL)-2-OXOOXAZOLIDIN-5-YL)METHYL HYDROGEN PHOSPHATE', '(5R)-3-[3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-5-[(phosphonooxy)methyl]-2-oxazolidinone; TR 701FA; Tedizolid Hydrogen Phosphate; Tedizolid Phosphate', '[(5R)-3-{3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxooxazolidin-5-yl]methyl hydrogen phosphate', 'DA-7218 FREE ACID', 'SCHEMBL1557561', 'CHEMBL2105669', 'TEDIZOLID PHOSPHATE [MI]', 'Tedizolid phosphate (JAN/USAN)', 'AMY9256', 'DTXCID60157468', 'TEDIZOLID PHOSPHATE [JAN]', 'TR701', 'TEDIZOLID PHOSPHATE [VANDF]', 'BCP10960', 'EX-A5792', 'BDBM50017198', 'HY-14855B', 's4641', 'TEDIZOLID PHOSPHATE [WHO-DD]', 'AKOS027250820', 'CCG-269233', 'CS-5004', 'DB09042', 'NCGC00482851-02', 'TEDIZOLID PHOSPHATE [ORANGE BOOK]', 'AS-57141', 'NS00072496', 'D09686', 'EN300-7407866', 'TR701-FA; TR-701-FA; TR 701-FA', 'A863474', 'Q21011227', '((5R)-3-(3-Fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-2-oxooxazolidin-5- yl)methyl hydrogen phosphate', '(5R)-(3-(3-Fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-2-oxooxazolidin-5-yl)methyl dihydrogen phosphate', '{[(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methoxy}phosphonic acid', '2-Oxazolidinone, 3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl)phenyl)-5- ((phosphonooxy)methyl)-, (5R)-', 'Tedizolid phosphate', 'Tedizolid (phosphate)', '856867-55-5']	450.085297	0.3720499999999999	both	mcebio	pluskal_mce_1D2_O21_id
LVQDKIWDGQRHTE-UHFFFAOYSA-N	LVQDKIWDGQRHTE	Nc1nc(NC2CC2)nc(N)n1	Nc1nc(NC2CC2)nc(N)n1	CYROMAZINE	['CYROMAZINE', '66215-27-8', 'Larvadex', 'Cyromazin', 'Vetrazin', 'Neporex', 'Trigard', 'Cyclopropylmelamine', 'Vetrazine', 'Citation', 'Cypromazine', 'Azimethiphos', 'Cga 72662', 'N-Cyclopropyl-1,3,5-triazine-2,4,6-triamine', '2-Cyclopropylamino-4,6-diamino-s-triazine', '1,3,5-Triazine-2,4,6-triamine, N-cyclopropyl-', 'Armor', 'N-cyclopropylmelamine', 'Vetrazin (pesticide)', 'Cyromazinum', 'Ciromazina', 'Larvadex Premix', 'N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine', '2-N-cyclopropyl-1,3,5-triazine-2,4,6-triamine', 'OMS-2014', '2,4-Diamino-6-(cyclopropylamino)-s-triazine', 'N-Cyclopropyl-2,4,6-triamino-1,3,5-triazine', 'Neporex (TN)', 'Cyromazine [ANSI:BSI:ISO]', 'N2-Cyclopropylmelamine', 'AI3-52713', 'CGA-72662', 'Cyromazin;CGA-72662', 'NSC-759268', 'CA49Y29RA9', 'DTXSID6023999', 'CHEBI:30260', 'N-Cyclopropyl-1,3,5-triazin-2,4,6-triamine', 'Cyromazine (INN)', 'MFCD00078650', 'N-cyclopropyltriazine-2,4,6-triamine', 'Diamino-6-(cyclopropylamino)-s-triazine', 'NCGC00163803-03', 'CYROMAZINE [INN]', 'Cyclopropyl-1,3,5-triazine-2,4,6-triamine', '2,4-Diamino-6-(cyclopropylamino)-1,3,5-triazine', 'N(2)-cyclopropyl-1,3,5-triazine-2,4,6-triamine', 'N~2~-Cyclopropyl-1,3,5-Triazine-2,4,6-Triamine', 'DTXCID403999', 'Caswell No. 167B', 'Cyromazine [BAN:INN]', 'Cyromazinum [INN-Latin]', 'Ciromazina [INN-Spanish]', 'CAS-66215-27-8', 'HSDB 6602', 'Cyromazine D4 (cyclopropyl-2,2,3,3 D4)', 'EINECS 266-257-8', 'BRN 0882879', 'UNII-CA49Y29RA9', 'Cyromazine [USP:INN:BAN]', 'Neoprex', 'AX3', 'CYROMAZINE [MI]', 'Cyromazine 100 microg/mL in Acetonitrile', 'Cyromazine (USP/INN)', 'CYROMAZINE [ISO]', 'CYROMAZINE [HSDB]', 'CYROMAZINE [MART.]', '2,4-diamino-6-cyclopropylamino-1,3,5-triazine', 'CYROMAZINE [USP-RS]', 'SCHEMBL27231', '2,4-Diamino-6-(cyclopropylamino)-s-triazine (8CI)', 'CHEMBL1231107', 'Cyromazine (N-clopropyl-1,3,5-triazine-2,4,6-triamine)', 'CYROMAZINE [USP IMPURITY]', 'HMS3264K09', 'HMS3652N03', 'Pharmakon1600-01505903', 'BCP13527', 'HY-B1331', 'Tox21_112074', 'Tox21_201846', 'Tox21_300784', 'NSC759268', 's4167', 'AKOS007930524', 'Tox21_112074_1', 'AC-6858', 'CCG-213992', 'CS-4864', 'NSC 759268', 'Cyromazine-(cyclopropyl-2,2,3,3-d4)', 'NCGC00163803-01', 'NCGC00163803-02', 'NCGC00163803-04', 'NCGC00163803-05', 'NCGC00163803-06', 'NCGC00254688-01', 'NCGC00259395-01', '2Cyclopropylamino-4,6-diamino-s-triazine', 'AS-12700', '2,4-diamino-6-cyclopropylamino-s-triazine', 'DB-054884', 'C2366', 'NS00001536', 'SW220183-1', 'Cyromazin, PESTANAL(R), analytical standard', 'D07767', 'D89506', 'EN300-872806', 'AB01563373_01', 'AB01563373_02', 'A835367', 'Q412423', 'SR-01000944274', 'Q-200914', 'SR-01000944274-1', 'N-Cyclopropyl-1,3,5-triazine-2,4,6-triamine, 9CI', 'N-Cyclopropyl-2,4,6-triamino-1,3,5-triazine, 97%', 'Z1255383207', 'Cyromazin (N-Cyclopropyl- 1,3,5-Triazine-2,4,6-Triamine)', 'Cyromazine, United States Pharmacopeia (USP) Reference Standard', 'N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine;N-Cyclopropyl-2,4,6-triamino-1,3,5-triazine', '4-N-cyclopropyl-1,3,5-triazine-2,4,6-triamine', 'FT-0603144', 'FT-0665421', 'A16473', 'Cyromazin; CGA-72662', 'CYROMAZINE', 'Cyromazine', '66215-27-8']	166.096694	-1.5315299999999994	positive	mcebio	pluskal_mce_1D2_O21_id
AEOCXXJPGCBFJA-UHFFFAOYSA-N	AEOCXXJPGCBFJA	CCc1nccc(C(=N)S)c1	CCc1nccc(C(=N)S)c1	536-33-4	['536-33-4', 'Ethionamide', '2-ethylpyridine-4-carbothioamide', 'Ethioniamide', 'Trecator', '2-Ethylthioisonicotinamide', 'Ethyonomide', 'Amidazine', 'Ethinamide', 'Etionamid', 'Etioniamid', 'Thioamide', 'Ethylisothiamide', 'Trecator-SC', 'Nizotin', '4-Pyridinecarbothioamide, 2-ethyl-', 'Amidazin', 'Ethimide', 'Etiocidan', 'Etionizin', 'Etionizina', 'Etionizine', 'Fatoliamid', 'Iridocin', 'Iridozin', 'Isotiamida', 'Itiocide', 'Nicotion', 'Rigenicid', 'Sertinon', 'Thianide', 'Thioniden', 'Trekator', 'Trescatyl', 'Trescazide', 'Tubenamide', 'Tubermin', 'Tuberoid', 'Tuberoson', 'Aetina', 'Aetiva', 'Ethina', 'Etimid', 'Etionid', 'Isothin', 'Teberus', 'Thianid', 'Tianid', 'Atina', 'Bayer 5312', 'Ethionamid prothionamid', 'Iridocin Bayer', 'Ethionamidum', 'Nisotin', 'Thiomid', 'Etionamide [DCIT]', 'Etionamida', 'Etionamide', 'Tiomid', '2-Ethylisothionicotinamide', '2-ETHYL-4-PYRIDINECARBOTHIOAMIDE', '2-Ethylisonicotinothioamide', 'Ethionamidum [INN-Latin]', 'Etionamida [INN-Spanish]', '1314 TH', '2-Ethyl-4-thiocarbamoylpyridine', '2-Ethyl-thioisonicotinamide', '2-Ethylisonicotinic acid thioamide', 'TH 1314', '2-ethyl-4-thiopyridylamide', 'NCI-C01694', '1314-Th', 'F.I. 58-30', '1314TH', '2-Ethyl-4-thioamidylpyridine', 'Isonicotinamide, 2-ethylthio-', 'OAY8ORS3CQ', 'Aethionamidum', 'ETP', 'NSC-255115', 'Tio-Mid', 'MLS000069764', 'CHEBI:4885', '.alpha.-Ethylisothionicotinamide', '.alpha.-Ethylthioisonicotinamide', 'DTXSID0020577', '.alpha.-Ethylisonicotinoylthioamide', 'Trecator SC', 'NSC255115', '1314 TN', '.alpha.-Ethylisonicotinic acid thioamide', 'Ethina (VAN)', 'NCGC00016497-05', 'CAS-536-33-4', 'SMR000058716', 'DTXCID00577', 'alpha-Ethylisothionicotinamide', 'alpha-Ethylthioisonicotinamide', 'alpha-Ethylisonicotinoylthioamide', '2-Ethylisonicotinic thioamide', 'alpha-Ethylisonicotinic acid thioamide', 'CCRIS 287', 'HSDB 7473', 'Bayer5312', 'SR-01000759219', 'UNII-OAY8ORS3CQ', 'EINECS 208-628-9', 'NSC 255115', 'BRN 0116474', 'Thiodine', 'Trecator (TN)', 'Prestwick_842', 'Isonicotinimidic acid, 2-ethylthio-', 'MFCD00057361', 'Ethionamide [USAN:USP:INN:BAN:JAN]', 'Spectrum_001082', 'CPD001370750', 'Opera_ID_632', 'ETHIONAMIDE [MI]', 'Prestwick0_000526', 'Prestwick1_000526', 'Prestwick2_000526', 'Prestwick3_000526', 'Spectrum2_000994', 'Spectrum3_000428', 'Spectrum4_000547', 'Spectrum5_000979', '2-Ethylisonicotinothiamide', '2-Ethylisonicotinthioamide', 'ETHIONAMIDE [INN]', 'ETHIONAMIDE [JAN]', 'E0695', 'ETHIONAMIDE [HSDB]', 'ETHIONAMIDE [IARC]', 'ETHIONAMIDE [USAN]', 'ETHIONAMIDE [VANDF]', 'CHEMBL1441', 'ETHIONAMIDE [MART.]', 'SCHEMBL27007', 'BSPBio_000511', 'BSPBio_002016', 'ETHIONAMIDE [USP-RS]', 'ETHIONAMIDE [WHO-DD]', 'ETHIONAMIDE [WHO-IP]', 'KBioGR_001213', 'KBioSS_001562', '5-22-02-00360 (Beilstein Handbook Reference)', 'MLS001074114', 'MLS002454402', 'DivK1c_000145', 'SPECTRUM1500292', 'WLN: T6NJ B2 DYZUS', 'SPBio_001087', 'SPBio_002432', 'BPBio1_000563', 'Ethionamide (JP17/USP/INN)', 'AEOCXXJPGCBFJA-UHFFFAOYSA-', 'HMS500H07', 'KBio1_000145', 'KBio2_001562', 'KBio2_004130', 'KBio2_006698', 'KBio3_001236', '.alpha.-Ethyl-thioisonicotinamide', 'ETHIONAMIDE [ORANGE BOOK]', 'Isonicotinamide, 2-ethyl, thio-', 'Ethionamide for system suitability', 'NINDS_000145', 'ETHIONAMIDE [EP MONOGRAPH]', 'HMS1569J13', 'HMS1920M22', 'HMS2091F03', 'HMS2096J13', 'HMS2231F10', 'HMS2233J11', 'HMS3259K17', 'HMS3370I18', 'HMS3371D12', 'HMS3655M10', 'HMS3713J13', 'Pharmakon1600-01500292', 'ETHIONAMIDE [USP MONOGRAPH]', 'BCP29626', 'ETHIONAMIDUM [WHO-IP LATIN]', 'HY-B0276', 'Tox21_110458', 'Tox21_202409', 'Tox21_302769', 'CCG-40212', 'NSC757028', 's1777', 'AKOS006220662', 'Tox21_110458_1', 'DB00609', 'FS-1770', 'NC00508', 'NSC-757028', 'IDI1_000145', 'NCGC00016497-01', 'NCGC00016497-02', 'NCGC00016497-03', 'NCGC00016497-04', 'NCGC00016497-06', 'NCGC00016497-08', 'NCGC00016497-09', 'NCGC00091074-01', 'NCGC00091074-02', 'NCGC00091074-03', 'NCGC00091074-04', 'NCGC00256600-01', 'NCGC00259958-01', 'AC-13715', 'SMR001370750', 'SBI-0051377.P003', 'DB-049945', '2-ethylpyridine-4-carbothioamide;Ethionamide', 'AB00051990', 'SW196973-3', 'C07665', 'D00591', 'F15438', 'AB00051990-09', 'AB00051990_10', 'AB00051990_11', 'EN300-7475922', 'A829694', 'Q414767', 'SR-01000759219-2', 'SR-01000759219-5', 'W-105719', 'BRD-K33710385-001-05-4', 'BRD-K51207550-001-09-9', 'Ethionamide, European Pharmacopoeia (EP) Reference Standard', 'Ethionamide, United States Pharmacopeia (USP) Reference Standard', 'ethinamide; 2-ethylthioisonicotinamide; 2-ethylpyridine-4-carbothioamide', 'Ethionamide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Trecator;2-Ethylthioisonicotinamide;Ethinamide; Ethioniamide; Trecator SC; Trecator-SC', '536-33-4', 'Ethionamide', '536-33-4']	166.056469	1.7897499999999995	negative	mcebio	pluskal_mce_1D2_O21_id
BHTWDJBVZQBRKP-UHFFFAOYSA-N	BHTWDJBVZQBRKP	N#Cc1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)ccc1	N#Cc1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)ccc1	PF-06447475	['PF-06447475', '1527473-33-1', 'PF06447475', '3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile', '3-(4-morpholino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile', 'CHEMBL3393348', 'PF 06447475', '3-(4-(morpholin-4-yl)-7h-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile', '3FE', 'GTPL8054', 'SCHEMBL15401353', 'EX-A560', 'BHTWDJBVZQBRKP-UHFFFAOYSA-N', 'BCP14890', '3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile', 'BDBM50059277', 'MFCD28347838', 's8202', 'AKOS025404704', 'CCG-267523', 'CS-3553', 'SB17260', 'NCGC00390733-02', 'AC-35246', 'AS-56286', 'DA-44137', 'HY-12477', 'A883883', 'J-690197', 'PF-06447475, >=98% (HPLC)', 'Q27088322', 'FT-0700214', '3-[4-(4-Morpholinyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile', 'PF-06447475', 'PF-06447475', '1527473-33-1']	305.12766	1.0894199999999998	both	mcebio	pluskal_mce_1D2_O22_id
SEBFKMXJBCUCAI-HKTJVKLFSA-N	SEBFKMXJBCUCAI	COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1	COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1	silibinin	['silibinin', 'Silybin', '22888-70-6', 'Silybin A', 'Silibinin A', 'Silymarin I', 'Flavobin', 'SILYMARIN', 'Silibinine', 'Silymarine I', 'Silibininum', 'Silibinina', 'Silibinin [INN]', 'Silliver', 'Silybine', 'Silymarine', 'Flavobin Spofa', '36804-17-8', '(2R,3R)-3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one', 'NSC-651520', '( inverted exclamation markA)-SILYBIN', 'CHEBI:9144', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one', 'DTXSID8026018', '33X338MNE4', 'Silibinin (INN)', 'NSC651520', 'NCGC00091057-01', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one', '1265089-69-7', 'DTXCID106018', 'silybinin', 'Silibinine [INN-French]', 'Silibininum [INN-Latin]', 'Silibinina [INN-Spanish]', '802918-57-6', '7C3MT', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one', '2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6-(3,5,7-trihydroxy-4-oxobenzopyran-2-yl)benzodioxin', '4H-1-Benzopyran-4-one, 2-((2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-', 'CAS-22888-70-6', 'EINECS 245-302-5', 'NSC 651520', 'Silybin;Silibinin A;Silymarin I', 'UNII-33X338MNE4', 'CCRIS 9378', 'MFCD00872186', '4H-1-Benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-', '65666-07-1', 'Legalon (TN)', 'Silibinin (Silybin)', 'Spectrum2_001694', 'Spectrum3_001132', 'Spectrum4_001978', 'Spectrum5_001893', 'SILYBIN A [MI]', 'BSPBio_002623', 'KBioGR_002481', 'MLS001304057', 'SCHEMBL324884', 'SPECTRUM1505256', 'SPBio_001648', 'CHEMBL431701', 'MEGxp0_001301', 'GTPL12449', 'KBio3_002123', 'SEBFKMXJBCUCAI-HKTJVKLFSA-N', 'HMS1922P05', 'HMS2232P03', '2-[2R,3R-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2R,3R-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one', 'AMY28808', 'Tox21_111070', 'Tox21_200755', 'BDBM50084982', 'CCG-38779', 'MFCD03225424', 's2357', 'Methanone, cyclohexyl-1-pyrrolidinyl-', 'AKOS004119918', 'Tox21_111070_1', 'DB09298', 'DS-9661', 'SDCCGMLS-0066916.P001', 'SMP2_000323', 'NCGC00091057-02', 'NCGC00091057-03', 'NCGC00091057-05', 'NCGC00258309-01', 'Silybin A (constituent of milk thistle)', '1ST40325', '3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone', '4H-1-Benzopyran-4-one, 2,3-dihydro-2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-3,5,7-trihydroxy-, (2R-(2-alpha,3-beta,6(2R*,3R*)))-', '4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-(2alpha,3beta,6(2R*,3R*)))-', 'BP-30210', 'HY-13748', 'SMR000718776', 'SBI-0207018.P001', 'HY-139637', 'CS-0226432', 'D08515', 'E82516', 'AB00876265_06', 'Q425702', 'SR-01000799140', 'Q-100291', 'SR-01000799140-2', 'BRD-K80353138-001-02-2', 'BRD-K80353138-001-07-1', 'SILYBIN A (CONSTITUENT OF MILK THISTLE) [DSC]', '(2R,3R)-3,5,7-trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one', '(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one', '(2R,3R)-3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one', '3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)- 2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone', '3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one', '3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-(2R,3R)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl]-(2R,3R)-3,4-dihydro-2H-4-chromenone', '4H-1-Benzopyran-4-one,2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-', '(+/-)-SILYBIN', 'Silibinin A; Silymarin I', 'silibinin', 'Silibinin', '22888-70-6']	482.121297	-1.0383000000000004	negative	mcebio	pluskal_mce_1D2_O22_id
PTOAARAWEBMLNO-KVQBGUIXSA-N	PTOAARAWEBMLNO	Nc1c2ncn(C3CC(O)C(CO)O3)c2nc(Cl)n1	Nc1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2nc(Cl)n1	Cladribine	"['Cladribine', ""2-Chloro-2'-deoxyadenosine"", '4291-63-8', 'Leustatin', '2-Chlorodeoxyadenosine', '2-CdA', 'Chlorodeoxyadenosine', 'Litak', ""ADENOSINE, 2-CHLORO-2'-DEOXY-"", 'CldAdo', ""2-Chloro-2'-deoxy-beta-adenosine"", 'mavenclad', 'Cladaribine', '2CdA', 'RWJ 26251', '2-chloro-deoxyadenosine', '2ClAdo', 'RWJ-26251', 'MLS000028377', 'Cladarabine', 'NSC-105014', 'Leustat', 'SMR000058553', '(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol', '(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol', 'DTXSID8022828', '2-chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine', 'CHEBI:567361', '47M74X9YT5', '(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol', 'MFCD00153939', 'Movectro', 'Mylinax', 'DTXCID602828', 'cladribina', 'cladribinum', 'Leustatin (TN)', 'CL9', 'CAS-4291-63-8', '2 Chlorodeoxyadenosine', 'SR-01000003063', 'NSC 105014', 'BRN 0624220', 'UNII-47M74X9YT5', 'CCRIS 9374', ""Adenosine, 2-chloro-2'-deoxy"", 'HSDB 7564', '2-Chloro-6-amino-9-(2-deoxy-beta-D-erythropentofuranosyl)purine', 'Cladribine [USAN:USP:INN:BAN]', 'Mavenclad (TN)', 'NCGC00018167-03', 'Cladribine- Bio-X', 'S1199', 'CLADRIBINE [MI]', 'RWJ-26251-000', 'CLADRIBINE [INN]', 'CLADRIBINE [JAN]', 'Opera_ID_1191', 'CLADRIBINE [HSDB]', 'CLADRIBINE [USAN]', 'CLADRIBINE [VANDF]', 'CLADRIBINE [MART.]', 'SCHEMBL3775', 'CHEMBL1619', 'CLADRIBINE [USP-RS]', 'CLADRIBINE [WHO-DD]', 'Cladribine (JAN/USP/INN)', ""2-chloro-2'-deoxy-adenosine"", 'cid_20279', 'MLS000028484', 'MLS000759397', 'MLS001077345', 'MLS001424194', 'CLADRIBINE [EMA EPAR]', 'GTPL4799', 'CLADRIBINE [ORANGE BOOK]', 'BDBM38920', 'CLADRIBINE [EP MONOGRAPH]', 'CLADRIBINE [USP IMPURITY]', 'Cladribine for peak identification', 'PTOAARAWEBMLNO-KVQBGUIXSA-N', 'CLADRIBINE [USP MONOGRAPH]', 'HMS2052K13', 'HMS2232C23', 'HMS3715F17', 'AMY22140', 'BCP02868', 'Tox21_110834', 'Tox21_300596', 'NSC-05014', 'NSC-105014-F', 'AKOS015854898', 'AKOS015892544', 'AC-7591', 'BCP9000538', 'CCG-101116', 'CS-2057', 'DB00242', 'NC00366', 'NCGC00022567-05', 'NCGC00022567-06', 'NCGC00022567-07', 'NCGC00022567-08', 'NCGC00164384-01', 'NCGC00254518-01', ""2-Chloro-2'-deoxyadenosine, antileukemic"", 'AS-12366', 'BC164318', 'BP-25407', 'HY-13599', 'NS00005088', 'SW197746-4', 'D01370', 'AB00382963-17', 'AB00382963_19', 'A826062', 'Q414030', '2-Chloro-2 inverted exclamation marka-deoxyadenosine', 'SR-01000003063-7', 'SR-01000003063-10', 'Cladribine, European Pharmacopoeia (EP) Reference Standard', '6-amino-2-chloro-9-(2-deoxy-beta-erythropentofuranosyl)purine', 'Cladribine, United States Pharmacopeia (USP) Reference Standard', '6-amino-2-chloro-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine', '(2R,3S,5R)-5-(6-Amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxalan-3-ol', '(2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol', 'Cladribine for peak identification, European Pharmacopoeia (EP) Reference Standard', ""2-Chloro-2'-deoxyadenosine;(2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol"", '24757-90-2', 'Cladiribine', 'ACT02615', '2-Chloro-2′-deoxyadenosine; CldAdo; 2CdA', 'Cladribine', 'Cladribine', '4291-63-8']"	285.062867	-1.1064300000000007	negative	mcebio	pluskal_mce_1D2_O22_id
MQUFAARYGOUYEV-UAWZMHPWSA-N	MQUFAARYGOUYEV	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1	Quillaic acid	['Quillaic acid', '631-01-6', '(3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid', 'CHEBI:8710', '69O8E4G02B', 'C30H46O5', '(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', '3beta,16alpha-dihydroxy-23-oxoolean-12-en-28-oic acid', 'UNII-69O8E4G02B', 'EINECS 211-149-8', 'QUILLAIC ACID [MI]', '(+)-QUILLAIC ACID', 'SCHEMBL867115', 'CHEMBL260060', 'Quillaic acid(Quillaja sapogenin)', 'MQUFAARYGOUYEV-UAWZMHPWSA-N', 'DTXSID001026576', 'Quillaic acid(Quillaja sapogenin)?', 'HY-N0839', 'MFCD22479218', 's9019', 'AKOS032949114', 'CCG-269595', 'LMPR0106150037', 'Olean-12-en-28-oic acid, 3,16-dihydroxy-23-oxo-, (3.beta.,4.alpha.,16.alpha.)-', '(4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid', 'AS-35340', 'NS00035294', 'C08972', 'A868243', 'Q27108137', '(3beta,16alpha)-3,16-dihydroxy-23-oxoolean-12-en-28-oic acid', 'OLEAN-12-EN-28-OIC ACID, 3.BETA.,16.ALPHA.-DIHYDROXY-23-OXO-', 'Quillaja sapogenin', 'Quillaic acid', 'Quillaic acid', '631-01-6']	486.334525	5.383400000000005	negative	mcebio	pluskal_mce_1D2_O22_id
ZDZOTLJHXYCWBA-VCVYQWHSSA-N	ZDZOTLJHXYCWBA	CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C	CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	docetaxel	['docetaxel', '114977-28-5', 'Taxotere', 'Docetaxel anhydrous', 'Docetaxol', 'Docetaxel Winthrop', 'EmDOC', 'RP-56976', 'Docetaxolum', 'Docefrez', 'Taxoel', 'Docetaxel Kabi', 'Docetaxel [INN]', 'Docecad', 'NSC 628503', 'DTXSID0040464', 'Docetaxel Teva', 'Docetaxel Accord', 'N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyltaxol', 'RP 56976', 'TXL', 'Docetaxel, anhydrous', 'NSC-628503', 'UNII-699121PHCA', 'CHEBI:4672', 'DOCETAXEL MYLAN', 'HSDB 6965', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol', '699121PHCA', 'Taxotere (TN)', 'DOCETAXEL TEVA PHARMA', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel', 'DTXCID8020464', 'NSC628503', 'CABAZITAXEL METABOLITE (RP56976)', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester', 'Docetaxel, Trihydrate', 'taxotel', 'DOCETAXEL (USP-RS)', 'UNII-15H5577CQD', 'MFCD00800737', 'BIND 014', 'DOCETAXEL (EP MONOGRAPH)', 'DOCETAXEL (USP IMPURITY)', 'CKD-810', 'DOCETAXEL (USP MONOGRAPH)', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate', '(2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate', '4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-', 'CAS-114977-28-5', 'NSC 759850', 'Docetaxolum [INN-Latin]', 'DOCETAXEL TRIHYDRATE (EP MONOGRAPH)', 'docetaxelum', 'MFCD00871399', 'docetaxel 114977-28-5', 'XRP-6976L', 'ANX-514', 'SDP-014', 'SID 530', 'Docetaxel (TN)', 'Docetaxel- Bio-X', 'NCGC00181306-01', 'NCGC00181306-02', '4-(acetyloxy)-13alpha-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Taxotere (Aventis)', 'CID148124', 'Docetaxolum (Latin)', 'N-debenzoyl-N-Boc-10-deacetyl taxol', 'RP56976', 'bind-014', 'Docetaxel (JAN/INN)', 'DOCETAXEL [JAN]', 'DOCETAXEL [MI]', 'CHEMBL92', 'DOCETAXEL [HSDB]', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,1313-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, trihydrate, (alphaR,betaS)-', 'SCHEMBL4419', 'N Debenzoyl N tert butoxycarbonyl 10 deacetyltaxol', 'GTPL6809', 'BIND 014 [WHO-DD]', 'BDBM36351', 'SYP-0704A', 'ZDZOTLJHXYCWBA-VCVYQWHSSA-', 'AMY4356', 'L01CD02', 'ZDZOTLJHXYCWBA-VCVYQWHSSA-N', '114977-28-5, Docetaxel', 'HMS2089K08', 'EX-A1206', 'HY-B0011', 'Tox21_112781', 'Tox21_113088', 'AC-383', 'DOCETAXEL ANHYDROUS [WHO-DD]', 'AKOS015960718', 'AKOS024457953', 'Tox21_112781_1', 'CS-1144', 'DB01248', 'KS-1452', 'Docetaxel, purum, >=97.0% (HPLC)', 'NCGC00181306-04', 'NCGC00242509-01', 'BD164373', 'D4102', 'NS00006849', 'D07866', 'EN300-123047', 'AB01273941-01', 'AB01273941-02', 'Q420436', 'SR-01000003023', 'W-60384', 'Q-100074', 'SR-01000003023-5', 'BRD-K30577245-001-04-3', 'BRD-K30577245-341-01-9', 'Z1546621742', 'Anhydrous Docetaxel, European Pharmacopoeia (EP) Reference Standard', '(1S,2S,3R,4S,5R,7S,8S,10R,13S)-4-Acetoxy-2-benzoyloxy-5,20-epoxy-1,7,10-trihydroxy-9-oxotax-11-en-13-yl (2R,3S)-3-(1,1-dimethylethyl)oxycarbonylamino-2-hydroxy-3-phenylpropanoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxybenzenepropanoate', '(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5.BETA.,20-EPOXY-1,2.ALPHA.,4,7.BETA.,10.BETA.,13.ALPHA.-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE', '(2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5beta,20-EPOXY-1,2alpha,4,7beta,10beta,13alpha-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE', '[2aR-[2a?,4?,4a?,6?,9?(?R*,?S*),11?,12?,12a?,12b?]]-?-[[(1,1-Dimethylethoxy)carbonyl]amino]-?-hydroxy-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester benzenepropanoic acid', '[acetoxy-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-trihydroxy-tetramethyl-oxo-[?]yl] benzoate', '114915-20-7', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aR,6R,9S,11S,12S,12aS,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,4a,6,11-tetrahydroxy-8,12a,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR)-, hydrate (1:3)', 'Benzenepropanoic acid,1-dimethylethoxy)carbonyl]amino]-.alpha.-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (.alpha.R,.beta.S)', 'Docetaxel intermediate', 'Taxotere(R)', '5?,20-Epoxy-1,7?,10?-trihydroxy-9-oxotax-11-ene-2?,4,13?-triyl 4-acetate 2-benzoate 13-[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-3-phenylpropanoate]', 'Docetaxel - Taxotere', '148408-66-6', 'Docetaxel (Trihydrate)', 'Docetaxel trihydrate', 'Docetaxel hydrate', 'XRP6976', 'Docetaxel (as trihydrate)', 'CHEBI:59809', '15H5577CQD', '148408-66-6 (hydrate)', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol trihydrate', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel trihydrate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate trihydrate', '(2R,3S)-N-Carboxy-3-phenylisoserine, N-tert-butyl ester, 13-ester with 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4-acetate 2-benzoate, trihydrate', '4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate--water (1/3)', 'RP-56976 (Trihydrate)', 'DOCETAXELTRIHYDRATE', 'Docetaxel [USAN:USP:INN:BAN]', 'Docetaxel (USP)', 'RP56976 (NSC 628503) Trihydrate', 'DOCETAXEL [USAN]', 'DOCETAXEL [VANDF]', 'DOCETAXEL [USP-RS]', 'DOCETAXEL [WHO-DD]', 'Docetaxel hydrate (JP17)', 'Docetaxel trihydrate- Bio-X', 'DOCETAXEL [EMA EPAR]', 'DOCETAXEL [ORANGE BOOK]', 'DOCETAXEL HYDRATE [JAN]', 'CHEMBL3545252', 'DOCETAXEL [EP MONOGRAPH]', 'DOCETAXEL [USP IMPURITY]', 'HY-B0011A', 'DOCETAXEL [USP MONOGRAPH]', 'DOCETAXEL TRIHYDRATE [MI]', 'DTXSID80872444', 'AKOS026749818', 'CS-1597', 'BD164375', 'DOCETAXEL TRIHYDRATE [EP MONOGRAPH]', 'D02165', 'Q27126905', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;trihydrate', '[(1S,2S,4S,7R,9S,10S,12R,15S)-4-Acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', '5?,20-Epoxy-1,7?,10?-trihydroxy-9-oxotax-11-ene-2?,4,13?-triyl 4-acetate 2-benzoate 13-[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-3-phenylpropanoate] trihydrate', 'docetaxel', 'Docetaxel (Trihydrate)', '148408-66-6']	807.346605	3.1501800000000024	negative	mcebio	pluskal_mce_1D2_O22_id
AWJUIBRHMBBTKR-UHFFFAOYSA-N	AWJUIBRHMBBTKR	c1ccc2cnccc2c1	c1ccc2cnccc2c1	ISOQUINOLINE	['ISOQUINOLINE', '119-65-3', '2-Benzazine', '2-Azanaphthalene', 'Benzo[c]pyridine', 'Isochinolin', 'beta-Quinoline', 'Benzo(c)pyridine', '2-Benzanine', '3,4-Benzopyridine', 'Isoquinoline-5,8-D2', '.beta.-Quinoline', 'FEMA No. 2978', 'NSC 3395', 'JGX76Y85M6', 'DTXSID2047644', 'CHEBI:16092', 'NSC-3395', '2241982-85-2', 'ISQ', 'Isochinolin [Czech]', 'CCRIS 5752', 'EINECS 204-341-8', 'isoquinolin', 'UNII-JGX76Y85M6', 'beta -quinoline', 'AI3-10035', 'Isoquinoline, tech', 'MFCD00006898', 'Isoquinoline, 97%', 'ISOQUINOLINE [MI]', 'EC 204-341-8', 'ISOQUINOLINE [FHFI]', 'SCHEMBL9654', 'WLN: T66 CNJ', 'CHEMBL12315', 'SCHEMBL4543153', 'SCHEMBL6506458', 'SCHEMBL8569035', 'DTXCID0027644', 'BDBM60921', 'FEMA 2978', 'Isoquinoline, analytical standard', 'NSC3395', 'AMY38996', 'BCP23537', 'BCP27363', 'Tox21_302503', 'BBL011362', 'MFCD31699977', 'STL146455', 'AKOS000119148', 'CS-W013448', 'DB04329', 'HY-W012732', 'PS-5337', 'RTE3_000001', 'Isoquinoline, technical grade, 90-92%', 'NCGC00188120-01', 'NCGC00256872-01', 'CAS-119-65-3', 'SY246282', '8-(1,4-diazepan-1-ylsulfonyl)isoquinoline', 'DB-003694', 'I0182', 'NS00010835', 'EN300-19121', 'PK04_181276', 'C06323', 'F52665', 'A804333', 'AC-907/25014235', 'Q412316', 'W-108502', 'F0001-0310', 'Z104472854', 'InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7', '2-Azanaphthalene; 2-Benzazine; Benzo[c]pyridine; Benzopyridine; NSC 3395; ?-Quinoline', 'Leucoline', 'FT-0627506', 'ISOQUINOLINE', 'Isoquinoline', '119-65-3']	129.057849	1.80638	positive	mcebio	pluskal_mce_1D2_O22_id
MQLSOVRLZHTATK-PEYNGXJCSA-N	MQLSOVRLZHTATK	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)O	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O	Secoxyloganin	['Secoxyloganin', '58822-47-2', 'Secoxy-loganin', '65J8K23L9L', 'UNII-65J8K23L9L', 'CHEBI:132712', 'SECOLOGANOSIDE 11-METHYL ESTER', '2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid', '(2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid', '2-((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)acetic acid', 'MEGxp0_000724', 'DTXSID90974342', 'HY-N3009', 's9435', 'AKOS032948707', 'CCG-268689', 'NCGC00380454-01', '(2S-(2alpha,3beta,4beta))-3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid', 'AC-34945', 'AS-78339', 'CS-0022922', '[3-Ethenyl-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid', '(2S,3R,4S)-3-ETHENYL-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-2H-PYRAN-4-ACETIC ACID', '[(2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid', '[(2S,3R,4S)-3-ETHENYL-5-(METHOXYCARBONYL)-2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3,4-DIHYDRO-2H-PYRAN-4-YL]ACETIC ACID', '2H-PYRAN-4-ACETIC ACID, 3-ETHENYL-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-, (2S,3R,4S)-', '2H-PYRAN-4-ACETIC ACID, 3-ETHENYL-2-(beta-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-, (2S,3R,4S)-', '2H-Pyran-4-acetic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S-(2alpha,3beta,4beta))-', 'NCGC00380454-01_C17H24O11_2H-Pyran-4-acetic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S,3R,4S)-', 'MFCD20260822', '2H-Pyran-4-acetic acid,3-ethenyl-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-,(2S,3R,4S)-', 'Secoxyloganin', 'Secoxyloganin', '58822-47-2']	404.131862	-1.8907999999999976	negative	mcebio	pluskal_mce_1D2_O22_id
SUHOQUVVVLNYQR-MRVPVSSYSA-O	SUHOQUVVVLNYQR	C[N+](C)(C)CCOP(=O)(O)OCC(O)CO	C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO	GLYCERO-3-PHOSPHOCHOLINE	['GLYCERO-3-PHOSPHOCHOLINE', '2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMETHYLETHANAMINIUM', '2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium', '[(2R)-2,3-dihydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid', 'CH5', 'choline-alfoscerate', 'SCHEMBL157824', 'CHEBI:194386', 'SUHOQUVVVLNYQR-MRVPVSSYSA-O', 's4972', 'PD063043', 'NS00068578', 'C00670', 'A929212', 'Q27458810', '2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium', 'Colina glicerofosfato', 'C8H20NO6P', 'Cholini glycerophosphas [Latin]', 'Cholini alfosceras [INN-Latin]', 'C8-H20-N-O6-P', 'Glicerofosfato de colina [Spanish]', 'EINECS 248-962-2', 'Alfoscerate de choline [INN-French]', 'Alfoscerato de colina [INN-Spanish]', 'Glycerophosphate de choline [French]', 'Calcium (glycerophosphate de) [DCF]', 'BRN 6062450', 'Delecit (TN)', 'D-choline hydroxide 2,3-dihydroxypropyl hydrogen phosphate inner salt', '2-[[[(2R)-2,3-Dihydroxypropoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethylethanaminium inner salt', 'D06QDR', 'O-(L-Glycero-3-phospho)choline', '28319-77-9', 'Choline Alfoscerate', 'sn-Glycero-3-phosphocholine', 'Choline glycerophosphate', 'Glycerophosphocholine', 'Glycerophosphorylcholine', 'Choline Alphoscerate', 'L-alpha-Glycerophosphorylcholine', 'L-alpha-Glycerophosphocholine', 'Cholini glycerophosphas', 'L-alpha-Glycerylphosphorylcholine', 'Cholini alfosceras', 'GPCho', 'Glicerofosfato de colina', 'Glycerophosphate de choline', 'Alfoscerato de colina', 'Alfoscerate de choline', 'alpha-Glycerophosphorylcholine', 'alpha-Glycerylphosphorylcholine', 'Glycerol phosphorylcholine', 'Sn-3-GPC', 'L-A-glycerophosphorylcholine', 'Gliatilin', 'glycerol-3-phosphocholine', 'Choline alfoscerate [INN]', 'Glycerol-3-phosphatidylcholine', '(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate', 'MLS000069588', 'CHEBI:16870', '60M22SGW66', 'SMR000058753', '(2-{[(2R)-2,3-dihydroxypropyl phosphonato]oxy}ethyl)trimethylazanium', 'L-Choline hydroxide 2,3-dihydroxypropyl hydrogen phosphate inner salt', 'Choline alfoscerate (INN)', 'Choline hydroxide, (R)-2,3-dihydroxypropyl hydrogen phosphate, inner salt', '(R)-2-[[(2,3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N,N,N-trimethylethanaminium Inner Salt', '(R)-2,3-Dihydroxypropyl (2-(trimethylammonio)ethyl) phosphate', 'Glycerol 3-phosphocholine', 'brezal', 'Calcium (glycerophosphate de)', 'UNII-60M22SGW66', 'MFCD00063544', 'alpha-Glyceryl phosphoryl choline', 'Alpha-GPC', 'Gliatilin (TN)', 'glycero-phosphocholine', 'L-a-GPC', 'Opera_ID_471', 'Glycerophosphatidylcholine', 'a-Glycerophosphorylcholine', 'a-Glycerylphosphorylcholine', 'Epitope ID:150907', 'sn-glycerol 3-phosphocholine', 'SCHEMBL63754', 'L-1-glycero-phosphorylcholine', 'L-1-glycero-3-phosphocholine', 'CHEMBL1567463', 'CHOLINE ALFOSCERATE [MI]', 'hydrogen glycerophosphate Choline', 'CHEBI:55397', 'DTXSID70951010', 'EX-A979', 'HMS2233P21', 'HMS3887O13', 'ACT03312', 'AMY40024', 'CHOLINE ALFOSCERATE [MART.]', 'GLYCEROPHOSPHOCHOLINE [INCI]', 'AC7982', 'CHOLINE ALFOSCERATE [WHO-DD]', 'AKOS005762883', 'CCG-267031', 'DB04660', '2-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium', 'Choline alfoscerate;L--GPC;L--Lecithin', 'AS-13724', 'HY-17552', 'Glycerylphosphorylcholine;Cholini alfosceras', 'L-.ALPHA.-GLYCERYLPHOSPHORYLCHOLINE', 'sn-Glycerophosphorylcholine (egg, free base)', 'D07349', 'H10892', 'L-ALPHA-GLYCERYLPHOSPHORYLCHOLINE [USP-RS]', 'Q28529699', '(2R)-2,3-dihydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate', '(R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate', 'Choline, hydroxide, 2,3-dihydroxypropyl hydrogen phosphate, inner salt, D-', '2-[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-Ethanaminium inner salt', 'ETHANAMINIUM, 2-((((2R)-2,3-DIHYDROXYPROPOXXY)HYDROXYPHOSPHINYL)OXY)-N,N,N-TRIMETHYL-, INNER SALT', 'Ethanaminium, 2-(((2,3-dihydroxypropoxy)hydroxyphosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt, (R)-', 'Ethanaminium,2-[[[(2R)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, innersalt', 'Choline Alfoscerate; Alpha-GPC; L-α-GPC', 'GLYCERO-3-PHOSPHOCHOLINE', 'sn-Glycero-3-phosphocholine', '28319-77-9']	258.1101	-0.8206000000000004	positive	mcebio	pluskal_mce_1D2_O22_id
VRZYMMVEALDDBH-UHFFFAOYSA-N	VRZYMMVEALDDBH	CC(C)CC(=O)N1CCN(C(=O)CCCCCN)CC1	CC(C)CC(=O)N1CCN(C(=O)CCCCCN)CC1	789488-77-3	['789488-77-3', 'ENMD-1068', '6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one', 'ENMD-1068 HCl', 'STV44CBK1W', 'CHEMBL3734977', 'Piperazine, 1-(6-amino-1-oxohexyl)-4-(3-methyl-1-oxobutyl)-', '1-Hexanone, 6-amino-1-(4-(3-methyl-1-oxobutyl)-1-piperazinyl)-', '6-Amino-1-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]-1-hexanone hydrochloride', 'UNII-STV44CBK1W', 'n1-3-methylbutyryl-n4-6-aminohexanoyl-piperazine', 'SCHEMBL31551', 'BDBM50134201', 'AKOS008143439', 'TS-08513', 'HY-124748', 'CS-0087548', 'EN300-66569', 'G45193', 'Q27289393', 'Z608638914', 'ENMD-1068 (hydrochloride)', 'ENMD-1068 hydrochloride', 'HY-124748A', 'MS-24727', 'CS-0090095', '6-Amino-1-(4-(3-methylbutanoyl)piperazin-1-yl)hexan-1-one hydrochloride', '2703451-51-6', '789488-77-3', 'ENMD-1068 (hydrochloride)', None]	283.225977	1.2224000000000006	positive	mcebio	pluskal_mce_1D2_O22_id
NJCVPQRHRKYSAZ-UHFFFAOYSA-N	NJCVPQRHRKYSAZ	OCCCc1ccc(O)cc1	OCCCc1ccc(O)cc1	3-(4-Hydroxyphenyl)-1-propanol	['3-(4-Hydroxyphenyl)-1-propanol', '10210-17-0', '4-(3-Hydroxypropyl)phenol', 'Benzenepropanol, 4-hydroxy-', '3-(4-Hydroxyphenyl)propan-1-ol', 'Dihydro-p-coumaryl alcohol', '4-(3-hydroxy-propyl)-phenol', '3-(p-Hydroxyphenyl)-1-propanol', '4-hydroxybenzenepropanol', 'MFCD00002953', '3-(4-hydroxyphenyl)propanol', '1DJM7P148S', '1-(4-Hydroxyphenyl)-3-propanol', '1-Propanol, 3-(p-hydroxyphenyl)-', 'Dihydro-p-coumaryl alcohol;3-(p-Hydroxyphenyl)propyl alcohol', 'UNII-1DJM7P148S', 'AI3-12108', 'HPP cpd', 'EINECS 233-511-4', '4-g-Hydroxypropylphenol', '4-Hydroxy-Benzenepropanol', 'p-Hydroxyphenyl-3-propanol', 'Dihydro-p-coumaroyl alcohol', '3-(p-Hydroxyphenyl)propanol', 'SCHEMBL274830', '3-(4-Hydroxyphenyl)-propanol', '4-Hydroxybenzenepropanol, 9CI', '3-(4hydroxyphenyl)-1-propanol', '3-(p-Hydroxyphenyl)propan-1-ol', 'DTXSID80144638', 'CHEBI:179258', 'HY-N1753', 's5835', 'AKOS005217781', 'CS-W008850', 'FD10610', 'SB30222', '3-(4-Hydroxyphenyl)-1-propanol, 99%', '3-(P-HYDROXYPHENYL)PROPYL ALCOHOL', 'DS-11902', 'SY101960', 'NS00023110', 'A19536', 'EN300-101014', 'J-000625', 'Q27252283', 'Z1255485203', 'InChI=1/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H', 'FT-0600420', 'Dihydro-p-coumaryl alcohol; 3-(p-Hydroxyphenyl)propyl alcohol', '3-(4-Hydroxyphenyl)-1-propanol', '3-(4-Hydroxyphenyl)-1-propanol', '10210-17-0']	152.08373	0.7999799999999999	missing	mcebio	pluskal_mce_1D2_O23_id
BTNMPGBKDVTSJY-UHFFFAOYSA-N	BTNMPGBKDVTSJY	O=C(O)C(=O)Cc1ccccc1	O=C(O)C(=O)Cc1ccccc1	phenylpyruvic acid	['phenylpyruvic acid', '156-06-9', '2-Oxo-3-phenylpropanoic acid', '3-Phenylpyruvic acid', 'phenylpyruvate', 'Pyruvic acid, phenyl-', 'beta-Phenylpyruvic acid', 'Phenyl pyruvic acid', 'Benzenepropanoic acid, alpha-oxo-', 'Phenylpyroracemic acid', '3-Phenyl-2-oxopropanoic acid', '2-OXO-3-PHENYLPROPIONIC ACID', 'keto-phenylpyruvic acid', '3-phenyl-2-oxopropanoate', 'alpha-ketohydrocinnamic acid', 'Benzenepropanoic acid, .alpha.-oxo-', '2-oxo-3-phenyl-propanoic acid', 'CHEBI:30851', 'MFCD00002589', '.beta.-Phenylpyruvic acid', '2-oxo-3-phenyl-propionic acid', 'DTXSID1042281', 'X7CO62M413', 'b-phenylpyruvic acid', 'PPY', 'alpha-Keto-DL-phenylalanine', '2-Oxo-3-phenylpropanic acid', 'UNII-X7CO62M413', 'b-Phenylpyruvate', 'Phenylpyroracemate', '4kif', 'beta-Phenylpyruvate', 'phenyl-pyruvic acid', 'EINECS 205-847-1', 'a-hydroxycinnamic acid', 'Phenylbrenztraubensaeure', '3-Phenyl-pyruvic acid', 'alpha-Ketohydrocinnamate', 'starbld0007879', 'a-Oxobenzenepropanoic Acid', 'Phenylpyruvic acid, 98%', 'SCHEMBL43235', 'alpha-oxo-benzenepropanoic acid', 'ALPHA-KETO-PHENYLALANINE', 'a-Oxobenzenepropanoic acid, 9CI', 'CHEMBL1162488', 'DTXCID9022281', 'FEMA NO. 3892', 'FEMA 3892', 'PHENYLPYRUVIC ACID [WHO-DD]', 'Tox21_301362', 'BDBM50167651', 's6131', 'AKOS000161798', '3-PHENYL-2-OXO PROPIONIC ACID', 'CS-W013246', 'DB03884', 'HY-W012530', 'Phenylpyruvic acid, analytical standard', '.ALPHA.-OXOBENZENEPROPANOIC ACID', 'NCGC00255726-01', 'CAS-156-06-9', 'SY040637', '2-Hydroxy-3-phenyl-2-propenoic acid, 9CI', 'AC-116009', 'DB-043302', 'DB-315591', 'Phenylpyruvic acid, purum, >=98.0% (T)', '2-OXO-3-PHENYLPROPIONIC ACID [FHFI]', 'NS00003384', 'P0154', 'EN300-49247', 'C00166', 'D91915', '1R-0191', 'A883597', 'Q425030', 'SR-01000580517', 'Q-201562', 'SR-01000580517-1', '7D5F143E-52E8-4FBB-87F1-0D4F96B4CA60', 'Z285151774', 'ARJ102154', 'FT-0631855', 'phenylpyruvic acid', 'Phenylpyruvic acid', '156-06-9']	164.047344	0.82809	negative	mcebio	pluskal_mce_1D2_O23_id
XIRNKXNNONJFQO-UHFFFAOYSA-N	XIRNKXNNONJFQO	CCCCCCCCCCCCCCCC(=O)OCC	CCCCCCCCCCCCCCCC(=O)OCC	ETHYL PALMITATE	['ETHYL PALMITATE', 'Ethyl hexadecanoate', '628-97-7', 'Palmitic acid ethyl ester', 'Hexadecanoic acid, ethyl ester', 'Palmitic acid, ethyl ester', 'Ethyl cetylate', 'FEMA No. 2451', 'Ethyl n-hexadecanoate', 'IRD3M534ZM', 'hexadecanoic acid ethyl ester', 'hexadecanoic acid-ethyl ester', 'DTXSID2047511', 'WE(2:0/16:0)', 'NSC-8918', 'MFCD00008996', 'Ethyl Palmitate; Hexadecanoic acid ethyl ester', 'Ethyl palmitate (natural)', 'UNII-IRD3M534ZM', 'NSC 8918', 'EINECS 211-064-6', 'AI3-06331', 'Ethyl palmitate, >=99%', 'Hexadecanoic acid,ethyl ester', 'SCHEMBL120620', 'ETHYL PALMITATE [FHFI]', 'ETHYL PALMITATE [INCI]', '3-trifluoromethyl-o-toluanilide', 'QSPL 072', 'QSPL 171', 'QSPL 205', 'CHEMBL3561042', 'DTXCID0027511', 'Ethyl palmitate, >=95%, FG', 'CHEBI:84932', 'FEMA 2451', 'ETHYL PALMITATE [USP-RS]', 'NSC8918', 'HMS3650O17', 'Palmitic acid, ethyl ester (8CI)', 'HY-N2086', 'Ethyl palmitate, analytical standard', 'Tox21_302505', 'LMFA07010471', 's9372', 'Ethyl hexadecanoate (ethyl palmitate)', 'AKOS004910397', 'CCG-267313', 'Ethyl palmitate, 1mg/ml in Acetonitrile', 'NCGC00256913-01', 'AC-35085', 'AS-57139', 'CAS-628-97-7', 'DB-054321', 'CS-0018590', 'NS00012447', 'P0003', 'Ethyl palmitate, natural (US), >=95%, FG', 'Ethyl palmitate, Vetec(TM) reagent grade, 95%', 'A801217', 'A868321', 'SR-01000946821', 'HEXADECANOIC ACID,ETHYL ESTER MFC18 H36 O2', 'SR-01000946821-1', 'HEXADECANOIC ACID,ETHYL ESTER  MFC18 H36 O2', 'Q18354123', 'Ethyl palmitate, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H', 'Palmitic acid ethyl', 'FT-0625787', 'ETHYL PALMITATE', 'Ethyl palmitate', '628-97-7']	284.27153	6.030800000000006	missing	mcebio	pluskal_mce_1D2_O23_id
LEGPZHPSIPPYIO-UHFFFAOYSA-N	LEGPZHPSIPPYIO	COc1cccc(CC(=O)O)c1	COc1cccc(CC(=O)O)c1	3-Methoxyphenylacetic acid	['3-Methoxyphenylacetic acid', '1798-09-0', '2-(3-methoxyphenyl)acetic acid', '(3-Methoxyphenyl)acetic acid', 'Benzeneacetic acid, 3-methoxy-', '3-Methoxybenzeneacetic acid', 'm-Methoxyphenylacetic acid', 'ACETIC ACID, (m-METHOXYPHENYL)-', 'MFCD00004334', '(3-Methoxy-phenyl)-acetic acid', '3-MethoxyphenylaceticAcid', 'm-methoxyphenyl acetic acid', '(m-Methoxyphenyl)acetic acid', '25XLO0T6MY', 'CHEBI:88719', '3-Methoxyphenylacetic acid;m-Methoxyphenylacetic acid, P-Methoxyphenylacetic acid, Anisylacetic acid, m-OMePAA', 'EINECS 217-282-8', 'UNII-25XLO0T6MY', 'BRN 2614004', 'M-ANISYLACETIC ACID', '3-methoxy phenylacetic acid', '3-methoxy-phenylacetic acid', '3-methoxyphenyl acetic acid', '4-10-00-00541 (Beilstein Handbook Reference)', 'SCHEMBL229067', '(3-methoxyphenyl) acetic acid', '(3-methoxyphenyl)-acetic acid', '3-methoxy-2-phenylacetic acid', 'CHEMBL345053', '2-(3-methoxylphenyl)acetic acid', 'DTXSID70170865', '[3-(methyloxy)phenyl]acetic acid', '3-Methoxyphenylacetic acid, >=99%', 'AC-571', 'CK2074', 's6013', 'STL164367', 'AKOS000120192', 'CS-W016059', 'HY-W015343', 'PS-5820', 'SY001372', 'DB-012968', 'AM20050568', 'M0858', 'NS00014725', 'EN300-20581', 'A812488', 'AE-562/43380772', 'W-107814', 'Q10395569', 'F2191-0029', 'Z104478986', 'InChI=1/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11', 'BB 0259575', 'FT-0616009', '3-Methoxyphenylacetic acid', '3-Methoxyphenylacetic acid', '1798-09-0']	166.062994	0.80518	missing	mcebio	pluskal_mce_1D2_O23_id
PKPOVTYZGGYDIJ-UHFFFAOYSA-N	PKPOVTYZGGYDIJ	CCCCCCCCOC(=O)OCCCCCCCC	CCCCCCCCOC(=O)OCCCCCCCC	Dioctyl Carbonate	['Dioctyl Carbonate', 'DICAPRYLYL CARBONATE', '1680-31-5', 'Carbonic acid, dioctyl ester', '609A3V1SUA', 'dioctylcarbonate', 'UNII-609A3V1SUA', 'dicaprylyl carbonat', 'di-1-octyl carbonate', 'SCHEMBL119774', 'DTXSID9075115', 'DICAPRYLYL CARBONATE [INCI]', 'DICAPRYLYL CARBONATE [WHO-DD]', 'AKOS028111894', 'CARBONIC ACID, DICAPRYLYL ESTER', 'BS-51968', 'HY-135737', 'CS-0113899', 'F71258', 'Q27263196', 'carbonic acid dioctyl ester', 'Dioctyl Carbonate', 'Dicaprylyl carbonate', '1680-31-5']	286.250795	5.860600000000007	missing	mcebio	pluskal_mce_1D2_O23_id
DUHQIGLHYXLKAE-UHFFFAOYSA-N	DUHQIGLHYXLKAE	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)O)CC(=O)O	3,3-DIMETHYLGLUTARIC ACID	['3,3-DIMETHYLGLUTARIC ACID', '4839-46-7', '3,3-Dimethylpentanedioic acid', 'Pentanedioic acid, 3,3-dimethyl-', '3,3-Dimethylglutarate', 'Glutaric acid, 3,3-dimethyl-', 'MFCD00002716', '3,3-dimethyl-pentanedioic acid', '.beta.,.beta.-Dimethylglutaric acid', '3,3-dimethyl-glutaric acid', 'CHEBI:68502', 'TF8F62R475', 'NSC-14987', 'NSC-49114', 'Glutaric acid,3-dimethyl-', 'Pentanedioic acid,3-dimethyl-', '3,3-dimethylpentanedioate', 'SMR000639427', 'NSC 14987', 'NSC 49114', 'beta,beta-Dimethylglutaric acid', 'EINECS 225-425-0', 'b,b-Dimethylglutarate', 'AI3-62519', 'b,b-Dimethylglutaric acid', '3,3-Dimethylpentanedioicacid', 'SCHEMBL48109', 'MLS001075162', 'MLS001075437', 'UNII-TF8F62R475', 'CHEMBL1605317', 'DTXSID9063617', '?,?-DIMETHYLGLUTARIC ACID', '3,3-Dimethylglutaric acid, 98%', 'HMS2205F12', 'HMS3341L14', 'NSC14987', 'NSC49114', 'LMFA01170086', 's6283', 'AKOS000121047', '4,4-DICHLORO-2,2-BIPYRIDINE', 'AC-8755', 'CS-W008097', 'HY-W008097', 'NCGC00247443-01', 'NCGC00247443-02', 'AS-15975', 'PD124006', 'SY017986', 'AM20100198', 'D1322', 'NS00014705', 'EN300-21708', 'O10904', 'W-106049', 'Q27136982', 'Z104510054', 'BB 0305522', 'FT-0614079', '3,3-DIMETHYLGLUTARIC ACID', '3,3-Dimethylglutaric acid', '4839-46-7']	160.073559	0.962	negative	mcebio	pluskal_mce_1D2_O23_id
KACHFMOHOPLTNX-UHFFFAOYSA-N	KACHFMOHOPLTNX	COC(=O)c1cc(OC)c(OC)c(OC)c1	COC(=O)c1cc(OC)c(OC)c(OC)c1	Methyl 3,4,5-trimethoxybenzoate	['Methyl 3,4,5-trimethoxybenzoate', '1916-07-0', 'Trimethylgallic acid methyl ester', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, METHYL ESTER', 'Methyl tri-O-methylgallate', '3,4,5-Trimethoxybenzoic acid methyl ester', 'Methyl EudesMate', 'methyl 3,4,5-trimethoxy-d9-benzoate', 'Methyl 3,4,5-trimethoxy benzoate', '3,4,5-Trimethoxybenzoic acid, methyl ester', 'QFP1LSC7TK', '1182838-07-8', 'NSC-16955', 'UNII-QFP1LSC7TK', 'EINECS 217-629-3', 'NSC 16955', 'BRN 2218156', 'AI3-21154', 'Trimebutine Imp. C (EP); Trimethoprim Imp. H (EP); Methyl 3,4,5-Trimethoxybenzoate; Trimebutine Maleate Impurity C; Trimethoprim Impurity H', 'Trimethylgallicacidmethylester', '4-10-00-01999 (Beilstein Handbook Reference)', 'Methyl 3,5-trimethoxybenzoate', 'Methyl gallate trimethyl ether', 'SCHEMBL211747', 'CHEMBL1651039', 'DTXSID0062058', 'CHEBI:192678', 'AMY22196', 'BCP18705', 'HY-N2044', 'NSC16955', 'BBL009653', 'MFCD00008431', 's3863', 'STK401656', 'AKOS003283901', 'CCG-266765', '3,5-Trimethoxybenzoic acid methyl ester', 'Methyl 3,4,5-trimethoxybenzoate, 98%', '3,5-Trimethoxybenzoic acid, methyl ester', 'AC-11227', 'AC-34705', 'AS-60488', 'Benzoic acid,4,5-trimethoxy-, methyl ester', 'CS-0018534', 'NS00026249', 'T1092', 'TRIMETHOPRIM IMPURITY H [EP IMPURITY]', 'D70529', 'EN300-1228933', 'AC-907/25014289', 'TRIMEBUTINE MALEATE IMPURITY C [EP IMPURITY]', 'W-107730', 'Q27287238', 'Z18364264', 'F0001-0689', 'InChI=1/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H', 'Trimethoprim EP Impurity H', '3,4,5-Trimethoxybenzoic acid methyl', 'FT-0614163', '3,4,5-TRIMETHOXY BENZOIC ACID METHYL ESTER', '3,4,5-Trimethoxybenzoic Acid Methyl Ester; Methyl Eudesmate; Methyl Gallate Trimethyl Ether; Methyl Tri-O-methylgallateMethyl 3,4,5-Trimethoxybenzoate; Trimethylgallic Acid Methyl Ester', 'Methyl 3,4,5-trimethoxybenzoate', 'Methyl 3,4,5-trimethoxybenzoate', '1916-07-0']	226.084124	0.0570599999999998	missing	mcebio	pluskal_mce_1D2_O23_id
CVNYHSDFZXHMMJ-VPUMZWJWSA-N	CVNYHSDFZXHMMJ	CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	12-Ketolithocholic acid	['12-Ketolithocholic acid', '5130-29-0', '12-Ketodeoxycholic acid', '12-Oxolithocholic acid', 'CCRIS 3990', '(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid', '3alpha-Hydroxy-12-0X0-5beta-cholanoic acid', 'UNII-57668172Z5', '12-Dehydrodeoxycholic acid', 'BAA485', '3alpha-Hydroxy-12-oxo-5beta-cholan-24-oic Acid', '57668172Z5', 'Cholan-24-oic acid, 3-hydroxy-12-oxo-, (3alpha,5beta)-', 'Cholan-24-oic acid, 3-hydroxy-12-oxo-, (3.alpha.,5.beta.)-', '12-Dehydrodeoxycholate', '(R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '12-Oxolithocholate', '12-Ketodeoxycholate', '12-Ketolithocholate', '12-Keto-LCA', '3-alpha-Hydroxy-12-Oxo-5-beta-Cholanoic Acid', 'SCHEMBL1176911', 'CHEMBL1254076', 'DTXSID80199300', '12-Oxo-3a-hydroxy-5b-cholanate', '3a-Hydroxy-12-oxo-5b-cholanate', 'CHEBI:139134', 'CVNYHSDFZXHMMJ-VPUMZWJWSA-N', '3a-Hydroxy-12-oxo-5b-cholanoate', '(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-11-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '3?-Hydroxy-12 Ketolithocholic Acid', 'LMST04010155', '12-Oxo-3a-hydroxy-5b-cholanic acid', '3a-Hydroxy-12-oxo-5b-cholanic acid', '3a-Hydroxy-12-oxo-5b-cholanoic acid', 'AKOS030532130', '5beta-Cholanic acid-3alpha-ol-12-one', '3a-Hydroxy-12-oxo-5b-cholan-24-oate', 'PD131171', '1ST161151', '3a-Hydroxy-12-oxo-5b-cholan-24-oic acid', 'HY-135772', 'CS-0113974', 'NS00120856', '(3a,5b)-3-hydroxy-12-oxo-cholan-24-oate', 'E83722', '(3a,5b)-3-hydroxy-12-oxo-cholan-24-oic acid', '12-Oxo-3.alpha.-hydroxy-5.beta.-cholanic acid', '(3alpha,5beta)-3-hydroxy-12-oxo-cholan-24-oate', '(3alpha,5beta)-3-hydroxy-12-oxo-cholan-24-oic acid', '(3alpha,5beta)-3-hydroxy-12-oxocholan-24-oic acid', 'Q27261472', '3.ALPHA.-HYDROXY-12-0X0-5.BETA.-CHOLANOIC ACID', '12-Ketolithocholic acid', '12-Ketodeoxycholic acid', '5130-29-0']	390.27701	4.686100000000005	both	mcebio	pluskal_mce_1D2_O23_id
OAPVIBHQRYFYSE-UHFFFAOYSA-N	OAPVIBHQRYFYSE	Nc1ncc(-c2ccccc2)cc1	Nc1ncc(-c2ccccc2)cc1	2-Amino-5-phenylpyridine	['2-Amino-5-phenylpyridine', '5-phenylpyridin-2-amine', '33421-40-8', '5-Phenyl-2-pyridinamine', '2-Pyridinamine, 5-phenyl-', 'Phe-P-1', '5-phenylpyridin-2-ylamine', 'MFCD01692452', 'Pyridine, 2-amino-5-phenyl-', 'Phe-P 1', 'BJY2E567LB', 'BRN 0120219', '5-phenyl-2-aminopyridine', '5-phenyl-2-pyridylamine', 'UNII-BJY2E567LB', '2-amino-5-phenyl pyridine', '5-phenyl-2-amino-pyridine', '2-Amino-5-phenyl-Pyridine', '5-phenyl-pyridin-2-ylamine', 'SCHEMBL68829', '5-22-10-00457 (Beilstein Handbook Reference)', '5-Phenyl-2-pyridinamine, 9CI', 'SCHEMBL19678008', 'DTXSID40187061', 'CHEBI:177805', 'BBL102769', 'STL556575', '2-Amino-5-phenylpyridine, AldrichCPR', 'AKOS000124672', 'AB09769', 'CS-W002820', 'DS-1599', 'FS-1320', 'HY-W002820', 'AC-33284', 'PD158233', 'SY022020', 'DB-015238', 'AM20051082', 'EN300-51094', 'A821766', 'J-507969', 'Q63398226', 'Z363993642', 'BB 0223882', 'FT-0662019', 'FT-0662020', '2-Amino-5-phenylpyridine', '2-Amino-5-phenylpyridine', '33421-40-8']	170.084398	1.57017	positive	mcebio	pluskal_mce_1D2_O23_id
SERHXTVXHNVDKA-BYPYZUCNSA-N	SERHXTVXHNVDKA	CC1(C)COC(=O)C1O	CC1(C)COC(=O)[C@@H]1O	D-(-)-Pantolactone	['D-(-)-Pantolactone', '599-04-2', 'PANTOLACTONE', 'D-Pantolactone', '(R)-pantolactone', '(R)-3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one', 'D-(-)-Pantoyl Lactone', '(R)-Pantoyl lactone', 'Pantothenic lactone', 'pantoyl lactone', '2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (3R)-', '(R)-(-)-Pantolactone', '(3R)-3-hydroxy-4,4-dimethyloxolan-2-one', '(3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone', 'J288D7O0JS', '(R)-(-)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone', 'Pantolyl lactone', '(D)-Pantolactone', '(3R)-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one', '2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (R)-', 'D-(-)-Pantolyl lactone', 'Pantolactone, (R)-', 'D-(-)-Pantoic acid lactone', 'alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone', 'Pantoic acid gamma-lactone', 'UNII-J288D7O0JS', '2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, D-(-)-', 'MFCD00005392', 'EINECS 209-963-3', 'D-(?)-Pantolactone', '(R)-(-)pantolactone', 'D(-)-2-Hydroxy-3,3-dimethyl-.gamma.-butyrolactone', 'PANTOLACTONE [MI]', 'bmse000381', 'EC 209-963-3', 'PANTOLACTONE [INCI]', '(-)-2-Hydroxy-3,3-dimethyl-.gamma.-butyrolacton', '3-Hydroxy-4,4-dimethyldihydro-2(3H)-furanone-, D-(-)- #', 'PANTOLACTONE [USP-RS]', 'PANTOLACTONE, (-)-', 'PANTOLACTONE, R-ISOMER', 'D-(-)-Pantolactone, 99%', 'D-(-)-.alpha.Hydroxy-.beta.,.beta.-dimethyl-.gamma.-butyrolactone', 'SCHEMBL1164270', 'CHEMBL4587869', 'PANTOLACTONE, R-(-)-', 'CHEBI:16719', 'DTXSID90881249', 'AC1149', 's6027', 'AKOS006238310', 'CS-W011112', 'HY-W010396', 'AS-14054', 'DEXPANTHENOL IMPURITY C [EP IMPURITY]', 'P0011', '(3R)-4,4-dimethyl-3-oxidanyl-oxolan-2-one', 'EN300-67110', 'C01012', 'D-(-)-Pantolactone, puriss., >=99.0% (T)', '(R)-3-Hydroxy-4,4-dimethyl-dihydro-furan-2-one', 'dihydro-3-hydroxy-4,4-dimethyl- 2(3H)-Furanone', 'D-(-)-2-Hydroxy-3,3-dimethyl-gamma-butyrolactone', 'Q-200920', '(3R)-3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one', '(R)-3-hydroxy-4,4-dimethyl-dihydrofuran-2(3H)-one', 'Q27102042', 'Z1065885480', '(3R)-TETRAHYDRO-3-HYDROXY-4,4-DIMETHYLFURAN-2-ONE', 'D-(-)-4-Hydroxyphenylglycine dane salt (methyl potassium)', '2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (theta)-', '(3R)-3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one (Pantolactone)', 'Pantolactone, United States Pharmacopeia (USP) Reference Standard', '(R)-.ALPHA.-HYDROXY-.BETA.,.BETA.-DIMETHYL-.GAMMA.-BUTYROLACTONE', 'D-(-)-.ALPHA.-HYDROXY-.BETA.,.BETA.-DIMETHYL-.GAMMA.-BUTYROLACTONE', 'Pantolactone, Pharmaceutical Secondary Standard; Certified Reference Material', '(R)-(-)-Pantolactone Pantoic acid gamma-lactone (R)-(-)-beta,beta-Dimethyl-alpha-hydroxy-gamma-butyrolactone (R)-(-)-alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone (R)-(-)-4,5-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone D-(-)-alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone', 'D-(-)-Pantolactone', '(R)-3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one', '599-04-2']	130.062994	-0.0696999999999999	missing	mcebio	pluskal_mce_1D2_O23_id
MBIZFBDREVRUHY-UHFFFAOYSA-N	MBIZFBDREVRUHY	COc1c(C(=O)O)c(OC)ccc1	COc1c(C(=O)O)c(OC)ccc1	2,6-DIMETHOXYBENZOIC ACID	['2,6-DIMETHOXYBENZOIC ACID', '1466-76-8', 'Benzoic acid, 2,6-dimethoxy-', '2,6-dimethoxy-benzoic acid', 'MFCD00002437', 'CHEMBL488609', 'G6B3P1LO43', 'DTXSID4046999', 'CHEBI:89493', 'NSC-28591', '2,6-Dimethoxybenzoicacid', 'EINECS 215-985-4', 'NSC 28591', 'UNII-G6B3P1LO43', 'NSC28591', 'Benzoic acid,6-dimethoxy-', 'SCHEMBL149926', 'DTXCID2026999', '2,6-Dimethoxybenzoic acid, 98%', 'AMY18251', 'Tox21_301998', 'BBL019844', 'BDBM50336492', 's6323', 'STL254426', 'AKOS000119532', 'AC-2484', 'NCGC00256127-01', 'AS-12084', 'HY-76504', 'PD065269', 'SY001616', 'CAS-1466-76-8', 'DB-042854', 'CS-0000047', 'D1959', 'NS00021669', 'EN300-18337', 'A20304', 'Benzoicacid,2,6-dimethoxy-;2,6-Dimethoxybenzoic', 'AE-562/41973422', 'W-108124', 'Q27161685', 'Z57915361', 'F2191-0137', '2,6-Dimethoxybenzoic acid, Vetec(TM) reagent grade, 98%', 'InChI=1/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11', 'ACT12225', 'FT-0633572', '2,6-DIMETHOXYBENZOIC ACID', '2,6-Dimethoxybenzoic acid', '1466-76-8']	182.057909	0.4224699999999997	positive	mcebio	pluskal_mce_1D2_O24_id
QPTPZPIXUPELRM-UHFFFAOYSA-N	QPTPZPIXUPELRM	COC(=O)CCNC(=O)C(C)Sc1c(Cl)cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1	COC(=O)CCNC(=O)C(C)Sc1c(Cl)cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1	Tiafenacil	['Tiafenacil', '1220411-29-9', 'Tiafenacil [ISO]', '6LL8M8V4YB', 'methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylamino]propanoate', 'Methyl 3-(((2RS)-2-((2-chloro-5-(3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-4-fluorophenyl)thio)propanoyl)amino)propanoate', 'Methyl 3-((2RS)-2-((2-chloro-5-(3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1(2H)-yl)-4-fluorophenyl)thio)propionamido)propionate', 'Methyl 3-(2-((2-chloro-4-fluoro-5-(3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)phenyl)thio)propanamido)propanoate', 'Methyl RAC-3-((2R)-2-((2-chloro-5-(3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-4-fluorophenyl)sulfanyl)propanamido)propanoate', '.BETA.-ALANINE, N-(2-((2-CHLORO-5-(3,6-DIHYDRO-3-METHYL-2,6-DIOXO-4-(TRIFLUOROMETHYL)-1(2H)-PYRIMIDINYL)-4-FLUOROPHENYL)THIO)-1-OXOPROPYL)-, METHYL ESTER', '.beta.-Alanine, N-[2-[[2-chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-4-fluorophenyl]thio]-1-oxopropyl]-, methyl ester', 'starbld0010392', 'Tiafenacil 100 microg/mL in Acetonitrile', 'UNII-6LL8M8V4YB', 'SCHEMBL2148914', 'DTXSID20873394', 'EX-A6577', 'AKOS040754887', '3-[{2-[2-chloro-5-(3,6-dihydro-3-methyl-2,6-dioxo-4-trifluoromethyl-1(2H)-pyrimidinyl)-4-fluorophenylthio]-1-oxopropyl}amino]propionic acid methyl ester', 'MS-29502', 'HY-137551', 'CS-0139879', 'NS00133852', 'G14664', 'beta-Alanine, N-(2-((2-chloro-5-(3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl)-4-fluorophenyl)thio)-1-oxopropyl)-, methyl ester', 'METHYL N-(2-((2-CHLORO-5-(3,6-DIHYDRO-3-METHYL-2,6-DIOXO-4-(TRIFLUOROMETHYL)-1(2H)-PYRIMIDINYL)-4-FLUOROPHENYL)THIO)-1-OXOPROPYL)-.BETA.-ALANINATE', 'Methyl N-(2-((2-chloro-5-(3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl)-4-fluorophenyl)thio)-1-oxopropyl)-beta-alaninate', 'Tiafenacil', 'Tiafenacil', '1220411-29-9']	511.059182	3.954450000000003	both	mcebio	pluskal_mce_1D2_O24_id
OGHNVEJMJSYVRP-UHFFFAOYSA-N	OGHNVEJMJSYVRP	COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12	COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12	carvedilol	['carvedilol', '72956-09-3', 'Coreg', 'Dilatrend', 'Eucardic', 'Carvedilolum', 'Kredex', 'Carvedilolum [Latin]', 'Dimitone', 'Artist', 'Querto', 'BM 14190', 'SKF 105517', '1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-2-propanol', 'BM-14190', 'Coronis', 'Korvasan', 'Talliton', 'DQ 2466', '1-((9H-Carbazol-4-yl)oxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol', 'DQ-2466', 'HSDB 7044', '1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol', '(+-)-1-(Carbazol-4-yloxy)-3-((2-(o-methoxyphenoxy)ethyl)amino)-2-propanol', 'NSC-758694', 'UNII-0K47UL67F2', 'SK&F-105517', 'CHEBI:3441', 'BM 14.190', 'BM-14-190', 'BM-14.190', 'C07AG02', '0K47UL67F2', '(+/-)-Carvedilol-d4', 'CHEMBL723', 'SKF-105517', '[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine', 'DTXSID8022747', 'MFCD00864692', 'Carvedilolum (Latin)', 'NSC 758694', 'Carvedilol [USAN:USP:INN:BAN:JAN]', 'Carvedilol-methyl-d3', '1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol', 'CARVEDILOL (MART.)', 'CARVEDILOL [MART.]', '2-Propanol, 1-(9H-carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)-, (+-)-', 'CARVEDILOL (USP-RS)', 'CARVEDILOL [USP-RS]', 'CARVEDILOL (EP MONOGRAPH)', 'CARVEDILOL [EP MONOGRAPH]', 'CARVEDILOL (USP MONOGRAPH)', 'CARVEDILOL [USP MONOGRAPH]', 'Coropress', 'Dibloc', 'Carvedilol (USAN:USP:INN:BAN:JAN)', '1-(9H-carbazol-4-yloxy)-3-[(2-{[2-(methyloxy)phenyl]oxy}ethyl)amino]propan-2-ol', 'SMR000449280', 'Artist (TN)', 'Coreg (TN)', 'SR-01000759289', 'carvedilolo', 'MFCD00869663', '1-(9H-carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol', '1-(9H-Carbazol-4-yloxy)-3-(2-(2-methoxyphenoxy)ethylamino)propan-2-ol', 'EG-P042', '(R)-BM 14190', 'Carvedilol - Bio-X', 'BM14190', 'Spectrum_001665', 'CARVEDILOL [MI]', 'CARVEDILOL [INN]', 'CARVEDILOL [JAN]', 'Spectrum2_001673', 'Spectrum3_001182', 'Spectrum4_000636', 'Spectrum5_001436', 'CARVEDILOL [HSDB]', 'CARVEDILOL [USAN]', 'CARVEDILOL [VANDF]', 'CARVEDILOL [WHO-DD]', 'SCHEMBL22293', 'GTPL551', 'KBioGR_001252', 'KBioSS_002145', 'MLS000758299', 'MLS000759508', 'MLS001424092', 'MLS006011886', 'SPBio_001885', 'Carvedilol (JP17/USP/INN)', 'DTXCID602747', 'CARVEDILOL [ORANGE BOOK]', 'SCHEMBL10082334', 'SCHEMBL13287211', 'BDBM25759', 'KBio2_002145', 'KBio2_004713', 'KBio2_007281', 'KBio3_002323', 'OGHNVEJMJSYVRP-UHFFFAOYSA-N', 'HMS2051N03', 'HMS2089B09', 'HMS2093E12', 'HMS3261E15', 'HMS3269N11', 'HMS3393N03', 'HMS3413B14', 'HMS3655O14', 'HMS3677B14', 'HMS3715D15', 'HMS3750I15', 'HMS3884E12', 'Pharmakon1600-01504257', 'Carvedilol 1.0 mg/ml in Methanol', 'AMY40801', 'BCP23386', 'EX-A5746', 'HY-B0006', 'Tox21_500347', 'MFCD00869664', 'NSC758694', 's1831', 'AKOS005554967', 'Carvedilol, >=98% (HPLC), solid', 'AC-1641', 'BCP9000493', 'CCG-100917', 'CCG-207952', 'CS-1194', 'DB01136', 'KS-1037', 'LP00347', 'NC00167', 'SB17441', 'SDCCGSBI-0206771.P002', 'NCGC00167832-01', 'NCGC00167832-02', 'NCGC00167832-03', 'NCGC00167832-04', 'NCGC00167832-19', 'NCGC00261032-01', 'BC164291', 'SY129821', 'SY283162', 'BCP0726000253', 'SBI-0206771.P001', 'C2260', 'FT-0603055', 'FT-0603057', 'FT-0652640', 'FT-0664397', 'NS00002339', 'SW197547-3', 'C06875', 'D00255', 'F19969', 'AB00639903-07', 'AB00639903-09', 'AB00639903_10', 'AB00639903_11', 'AB00639903_12', 'L001243', 'Q412534', 'Q-200801', 'SR-01000759289-5', 'SR-01000759289-6', 'SR-01000759289-9', 'BRD-A10977446-001-04-8', 'BRD-A10977446-001-05-5', 'BRD-A10977446-045-01-1', 'Z1515383337', 'Carvedilol, European Pharmacopoeia (EP) Reference Standard', 'Ethyl 2-(9-(pyridin-4-ylmethyl)-9H-fluoren-9-yl)acetate', 'Carvedilol, United States Pharmacopeia (USP) Reference Standard', '1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-phenoxy)-ethylamino]-propan-2-ol', 'Carvedilol, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-1-CARBAZOL-4-YLOXY)-3-((2-(O-METHOXYPHENOXY)ETHYL)AMINO)-2-PROPANOL', '(2RS)-1-(9H-Carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol', '1-(CARBAZOL-4-YLOXY)-3-((2-(O-METHOXY-PHENOXY)ETHYL)AMINO)-2-PROPANOL', 'Carvedilol for system suitability, European Pharmacopoeia (EP) Reference Standard', '107741-96-8', '2-PROPANOL, 1-(9H-CARBAZOL-4-YLOXY)-3-((2-(2-METHOXYPHENOXY)ETHYL)AMINO)-, (+/-)-', 'R-(+)-Carvedilol', 'S-(-)-Carvedilol', '(S)-BM 14190', '(R)-1-[(4-Carbazolyl)oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-2-propanol', 'BBL029064', 'STK621453', 'DB-055704', 'DB-057556', 'DB-057557', 'carvedilol', 'Carvedilol', '72956-09-3']	406.189257	1.4939300000000009	both	mcebio	pluskal_mce_1D2_O24_id
PCIXSTFFMHVOMF-PBGSHFJYSA-N	PCIXSTFFMHVOMF	COc1c(OC)c2c(cc1)C1COc3c(ccc(OC4OC(CO)C(O)C(O)C4O)c3)C1O2	COc1c(OC)c2c(cc1)[C@@H]1COc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)[C@@H]1O2	Methylnissolin-3-O-glucoside	['Methylnissolin-3-O-glucoside', '94367-42-7', '(2S,3R,4S,5S,6R)-2-(((6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'HY-N2473', 'AKOS030530364', 'AC-34520', 'MS-28497', 'CS-0022743', '(6aR,11aR)-3-hydroxy-9,l0-diMethoxypterocarpan-7-O-beta-D-glucoside', '(2S,3R,4S,5S,6R)-2-{[(1R,10R)-14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-{[(1R,10R)-14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0,.0,heptadeca-2(7),3,5,11,13,15-hexaen-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'Astrapterocarpan glucoside', '(6aR, 11 aR)-3-hydroxy-9,l0-diMethoxy pt', 'Methylnissolin-3-O-glucoside', 'Methylnissolin-3-O-glucoside', '94367-42-7']	462.152597	-1.9292699999999965	negative	mcebio	pluskal_mce_1D2_O24_id
KACGMLSYPGROFF-UHFFFAOYSA-N	KACGMLSYPGROFF	COc1ccc(Cn2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cccc34)nn2)cc1	COc1ccc(Cn2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cccc34)nn2)cc1	MARK4 inhibitor 1	"['MARK4 inhibitor 1', '2271081-58-2', 'CHEMBL4529234', 'MARK4 inhibitor 2', 'EX-A5647', 'BDBM50529816', 'NSC800626', 'AKOS040733669', 'NSC-800626', 'MS-26499', 'HY-114317', 'CS-0082079', 'G17351', ""1-[(4-methoxyphenyl)methyl]-N'-[(3Z)-7-methyl-2-oxo-1H-indol-3-ylidene]-1,2,3-triazole-4-carbohydrazide"", 'MARK4 inhibitor 1', 'MARK4 inhibitor 1', None]"	390.144038	1.85644	both	mcebio	pluskal_mce_1D2_O24_id
LLBLNMUONVVVPG-UHFFFAOYSA-N	LLBLNMUONVVVPG	OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1	OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1	81226-60-0	['81226-60-0', 'L-741,626', 'L-741626', 'L 741626', '3-(4-(4-Chlorophenyl-4-hydroxypiperidino)methyl)indole', '4-(4-chlorophenyl)-1-(1h-indol-3-ylmethyl)piperidin-4-ol', 'WTW4A6SW92', 'CHEMBL445102', '4-(4-Chlorophenyl)-1-(1H-indol-3-ylmethyl)-4-piperidinol', '4-Piperidinol, 4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)-', 'SR-01000075973', 'L 741,626', 'NCGC00015591-01', 'Tocris-1003', 'Lopac-L-135', 'Biomol-NT_000036', 'UNII-WTW4A6SW92', 'Lopac0_000742', 'GTPL177', 'MLS000860079', 'BPBio1_001094', 'SCHEMBL11253588', 'CHEBI:92090', 'DTXSID30230974', 'HMS2230F17', 'HMS3262E06', 'HMS3267M15', 'HMS3370K05', 'KUC112479N', '3-[[4-(4-Chlorophenyl)-4-hydroxypiperidin-l-yl]methyl-1H-indole', 'Tox21_500742', 'BDBM50050467', 'MFCD00953632', 'PDSP1_001415', 'PDSP1_001848', 'PDSP2_001399', 'PDSP2_001833', 'AKOS024456330', 'CCG-204827', 'LP00742', 'SDCCGSBI-0050720.P002', 'NCGC00015591-02', 'NCGC00015591-03', 'NCGC00015591-04', 'NCGC00015591-05', 'NCGC00015591-06', 'NCGC00015591-07', 'NCGC00015591-11', 'NCGC00024932-01', 'NCGC00024932-02', 'NCGC00024932-03', 'NCGC00024932-04', 'NCGC00261427-01', 'KSC-315-034-', 'MS-25207', 'SMR000326937', 'HY-101348', 'CS-0021192', 'EU-0100742', 'L-135', 'L-741', 'A19235', 'G12935', 'L000887', 'L741626', 'L-741,626, >=98% (HPLC)', 'L741,626', 'Q6456080', 'SR-01000075973-1', 'SR-01000075973-3', 'BRD-K05181463-001-01-6', 'BRD-K05181463-001-04-0', '3-[4-(4-chlorophenyl)-4-hydroxypiperidinyl]methylindole', '1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperidin-4-ol', '4-(4-Chloro-phenyl)-1-(1H-indol-3-ylmethyl)-piperidin-4-ol', '(+/-)-3-[4-(4-Chlorophenyl)-4-hydroxypiperidinyl]methylindole', '( inverted question mark)-3-[4-(4-Chlorophenyl)-4-hydroxypiperidinyl]methylindole', 'A13694', '81226-60-0', 'L-741626', '81226-60-0']	340.134241	3.7670600000000016	positive	mcebio	pluskal_mce_1D2_O24_id
MCMMCRYPQBNCPH-WMIMKTLMSA-N	MCMMCRYPQBNCPH	CC1(C)SSC(C)(C)C(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC1C(=O)O	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O	DPDPE	['DPDPE', '(D-Pen2,D-Pen5)-Enkephalin', '88373-73-3', '2,5-Pen-enkephalin', 'DPLPE', 'D-penicillamine-(2,5)-enkephalin', '(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid', '(4s,7s,13s)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(l-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid', 'c[D-Pen(2,5)]-enkephalin', 'CHEMBL31421', 'CHEBI:73356', 'Enkephalin, penicillamine(2,5)-', 'cyclo-[D-Pen(2,5)]-enkephalin', '[D-Pen(2)-D-Pen(5)]-enkephaline', 'H-Tyr-c(D-Pen-Gly-Phe-D-Pen)-OH', 'H-Tyr-cyclo-(D-Pen-Gly-Phe-D-Pen)-OH', '[3H]DPDPE', 'D-Valine, L-tyrosyl-3-mercapto-D-valylglycyl-L-phenylalanyl-3-mercapto-, cyclic (2-5)-disulfide', 'L-tyrosyl-3-mercapto-D-valylglycyl-L-phenylalanyl-3-mercapto-D-valine, cyclic (2-5)-disulfide', '(D-Pen2,Pen5)-Enkephalin', 'Bis-penicillamine-enkephalin', 'Bis-pen-enkephalin', 'Bis Pen Enkephalin', 'Enkephalin, D-penicillamine (2,5)-', 'Dpdpe(SH)2', 'D-Penicillamine (2,5)-Enkephalin', 'DPDPE-Cl', 'DPDPE-OH', '[D-Pen2,5]Enkephalin', 'D-Pen2,D-Pen5]enkephalin', 'Pen(2),pen(5)-enkephalin', '[D-Pen2,D-Pen5]enkephalin', 'SCHEMBL727022', '[D-Pen2, D-Pen5]enkephalin', 'cyclo-[D-Pen2,5]-enkephalin', 'GTPL1608', '[D-Pen2-D-Pen5]-enkephaline', 'BDBM21008', 'DTXSID201008102', '(D-Pen(2),D-pen(5))enkephalin', 'Cyclic [D-Pen2, D-Pen5]enkephalin', 'Cyclic(D-penicillamine2,5)enkephalin', 'DB08861', 'H-Tyr-D-Pen(1)-Gly-Phe-D-Pen(1)-OH', 'LY 198572', 'NS00071889', 'C20164', 'G12225', '[2-D-Penicillamine, 5-D-penicillamine]enkephalin', '[D-Pen2,5]-Enkephalin hydrate, >=95% (HPLC)', 'Tyr-D-Pen-Gly-Phe-D-Pen [Disulfide Bridge: 2-5]', 'Q27077106', '1,2-Dithia-5,8,11-triazacyclotetradecane, cyclic peptide deriv.', 'Enkephalin, [Tyrosyl-2,6-3H(N)]- (2-D-Penicillamine, 5-D-Penicillamine)', 'L-Tyrosyl-D-penicillamyl-glycyl-L-phenylalanyl-D-penicillamine (2->5)-disulfide', '(4S,7S,13S)-13-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid', '(4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid', '(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid', '1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid, 13-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-(phenylmethyl)-, (4S,7S,13S)-', 'D-Valine, L-tyrosyl-3-mercapto-D-valylglycyl-L-phenylalanyl-3- mercapto-, cyclic (2-5)-disulfide', 'D-Valine, L-tyrosyl-3-mercapto-D-valylglycyl-L-phenylalanyl-3-mercapto-, cyclic (2>5)-disulfide (9CI)', 'D-Valine, L-tyrosyl-3-mercapto-D-valylglycyl-L-phenylalanyl-3-mercapto-, cyclic (2?5)-disulfide', 'H-Tyr-D-Pen-Gly-Phe-D-Pen-OH', 'Cyclic DPDPE', 'DPDPE', 'DPDPE', '88373-73-3']	645.229091	0.5402700000000045	missing	mcebio	pluskal_mce_1D2_O24_id
SBKVPJHMSUXZTA-MEJXFZFPSA-N	SBKVPJHMSUXZTA	CSCCC(NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)O	CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr	['Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr', 'Mating Factor a trifluoroacetate salt', 'Mating Factor acetate salt H-Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr-OH acetate salt', 'Mating Factor trifluoroacetate salt H-Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr-OH trifluoroacetate salt', '59401-28-4', 'α-Factor Mating Pheromone, yeast', 'alpha-Mating factor', 'Mating Factor alpha', 'MF(alpha)1', 'Mating factor alpha-1', 'JS24YA3IGQ', 'alpha-Factor Mating Pheromone, yeast', 'alphaSC1-Pheromone', 'UNII-JS24YA3IGQ', 'Factor alpha1 (saccharomyces cerevisiae)', 'L-Tyrosine, L-tryptophyl-L-histidyl-L-tryptophyl-L-leucyl-L-glutaminyl-L-leucyl-L-lysyl-L-prolylglycyl-L-glutaminyl-L-prolyl-L-methionyl-', '.ALPHA.SC1-PHEROMONE', 'FACTOR .ALPHA.1 (SACCHAROMYCES CEREVISIAE)', 'Mating Factor α', 'Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr', 'α-Factor Mating Pheromone, yeast', '59401-28-4']	1682.839153	-1.8109900000000143	missing	mcebio	pluskal_mce_1D2_O24_id
PHAOTASRLQMKBE-UHFFFAOYSA-N	PHAOTASRLQMKBE	CN(C)c1nc2c(c(Br)c(Br)c(Br)c2Br)n1CC(=O)O	CN(C)c1nc2c(c(Br)c(Br)c(Br)c2Br)n1CC(=O)O	TMCB	['TMCB', '905105-89-7', 'CK2/ERK8-IN-1', '1085822-09-8', '4,5,6,7-Tetrabromo-2-(dimethylamino)-1H-benzimidazole-1-acetic acid', '[4,5,6,7-Tetrabromo-2-(Dimethylamino)-1h-Benzimidazol-1-Yl]acetic Acid', 'CHEMBL1233807', '2-(4,5,6,7-Tetrabromo-2-(dimethylamino)-1H-benzo[d]imidazol-1-yl)acetic acid', 'compound 2c [PMID: 22115617]', '2-[4,5,6,7-tetrabromo-2-(dimethylamino)benzimidazol-1-yl]acetic acid', 'ERK8 Inhibitor I', 'Casein Kinase II Inhibitor VI', 'GTPL8140', 'SCHEMBL1759230', 'DTXSID50677589', 'BCP27716', 'BDBM50359846', 'AKOS024457742', 'AT13627', 'NCGC00387111-01', 'K66', 'MS-29888', 'HY-135906', 'CS-0116229', 'Q27076513', 'Casein Kinase II Inhibitor VI, TMCB - CAS 905105-89-7', 'TMCB', 'CK2/ERK8-IN-1', '1085822-09-8']	530.742825	3.4278700000000013	both	mcebio	pluskal_mce_1D2_O24_id
NIOHELZQFBGCEO-UHFFFAOYSA-N	NIOHELZQFBGCEO	NC(=NC(=O)c1c(N)nc(N)c(Cl)n1)Nc1ccccc1	NC(=NC(=O)c1c(N)nc(N)c(Cl)n1)Nc1ccccc1	1161-94-0	"['1161-94-0', 'Phenamil (methanesulfonate)', 'Phenamil methanesulfonate', 'Phenamil methanesulfonate salt', '3,5-Diamino-6-chloro-N-(N-phenylcarbamimidoyl)pyrazine-2-carboxamide methanesulfonate', 'MLS002172443', ""3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide;methanesulfonic acid"", 'SMR000326941', 'NCGC00016186-01', 'Lopac-P-203', '3,5-Diamino-6-chloro-N-[imino(phenylamino)methyl]pyrazinecarboxamide methanesulfonate salt', 'Phenamil Methanesulfonate-d5', 'MLS000860083', 'CHEMBL1256775', 'SCHEMBL22370109', 'DTXSID601017614', 'HMS2234A15', 'HMS3263G17', 'HMS3370J10', 'BAA16194', 'Tox21_500998', 'Phenamil methanesulfonate salt, solid', 'Phenamil methanesulfonate (free base)', 'AKOS024457592', 'CCG-222302', 'HY-108464A', 'LP00998', 'NCGC00016186-02', 'NCGC00094293-01', 'NCGC00261683-01', 'MS-26843', 'CS-0028843', 'EU-0100998', 'SR-01000075343', 'J-013264', 'SR-01000075343-1', '3,5-Diamino-6-chloro-N-(N-phenylcarbamimidoyl)pyrazine-2-carboxamidemethanesulfonate', '3,5-Diamino-6-chloro-N-[imino(phenylamino)methyl]-pyrazinecarboxamide methansulfonate', '(NZ)-3,5-diamino-N-[amino(anilino)methylidene]-6-chloropyrazine-2-carboxamide;methanesulfonic acid', '1161-94-0', 'Phenamil (methanesulfonate)', '1161-94-0']"	305.079186	-0.3351399999999997	positive	mcebio	pluskal_mce_1D2_O24_id
PFHDXBXPRBQVAV-UHFFFAOYSA-N	PFHDXBXPRBQVAV	O=C(Nc1ccccc1)c1ccc(NC(=O)c2c(Cl)cc(Cl)cc2)cc1	O=C(Nc1ccccc1)c1ccc(NC(=O)c2c(Cl)cc(Cl)cc2)cc1	CID 1375606	['CID 1375606', '313493-80-0', '2,4-dichloro-N-[4-(phenylcarbamoyl)phenyl]benzamide', '2,4-Dichloro-N-(phenylcarbamoyl)phenylbenzamide', '2,4-Dichloro-N-(4-(phenylcarbamoyl)phenyl)benzamide', 'CHEMBL4856118', 'CID-1375606', 'CID1375606', 'Oprea1_292931', 'BCP30391', 'EX-A3225', 'BDBM50574020', 'STL582284', 'AKOS037649170', 'BC168380', 'BS-16910', 'CID 1375606?', 'HY-114146', 'CS-0070064', 'D80560', 'CID 1375606; CID1375606', 'CID 1375606, >=98% (HPLC)', 'Z929410422', 'CID 1375606', 'CID 1375606', '313493-80-0']	384.043233	4.627360000000003	negative	mcebio	pluskal_mce_1D2_P1_id
VEVNLJLJLVESLL-UHFFFAOYSA-N	VEVNLJLJLVESLL	N#Cc1c(C(F)(F)F)cc(NC(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)c(C#N)cc3)c2)cc1	N#Cc1c(C(F)(F)F)cc(NC(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)c(C#N)cc3)c2)cc1	DJ-V-159	['DJ-V-159', '2253744-53-3', 'N1,N3-bis(4-cyano-3-(trifluoromethyl)phenyl)isophthalamide', 'DJ-V159', '1-N,3-N-bis[4-cyano-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide', 'DJ-V 159', 'BCP30173', 'EX-A3017', 'DJ-V-159?', 'ZB1536', 'AKOS037515638', 'DJ-V-159;DJ-V 159', 'AC-36295', 'MS-29326', 'HY-114165', 'CS-0077824', 'G16509', 'N1,N3-bis[4-cyano-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide', 'DJ-V-159', 'DJ-V-159', '2253744-53-3']	502.086445	4.882680000000002	negative	mcebio	pluskal_mce_1D2_P1_id
RSPDBEVKURKEII-ZCFIWIBFSA-N	RSPDBEVKURKEII	O=c1[nH]c(=S)n(CC2CCCO2)c2c1[nH]cn2	O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2c1[nH]cn2	AZD5904	['AZD5904', '618913-30-7', 'AZD-5904', '3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one', '62A9CG81VN', 'AZ-1', '(R)-3-((Tetrahydrofuran-2-yl)methyl)-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one', 'TX-4', '3-(((2R)-Oxolan-2-yl)methyl)-2-sulfanylidene-7H-purin-6-one', '(R)-3-((Tetrahydrofuran-2-yl)methyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one', '1,2,3,9-Tetrahydro-3-(((2R)-tetrahydro-2-furanyl)methyl)-2-thioxo-6H-purin-6-one', '2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one', '3-{[(2R)-oxolan-2-yl]methyl}-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one', '6H-Purin-6-one, 1,2,3,7-tetrahydro-3-(((2R)-tetrahydro-2-furanyl)methyl)-2-thioxo-', '6H-Purin-6-one, 1,2,3,9-tetrahydro-3-(((2R)-tetrahydro-2-furanyl)methyl)-2-thioxo-', '2-Thioxanthine, TX4', 'UNII-62A9CG81VN', 'GTPL7728', 'SCHEMBL2288062', 'CHEMBL4278946', 'BDBM92469', 'AZD 5904 [WHO-DD]', 'AZD 5904', 'AKOS040741199', 'MS-23562', 'HY-111341', 'CS-0035112', 'D80680', 'Q27074766', '3-[(2R)-oxolan-2-ylmethyl]-2-sulfanylidene-1,7-dihydropurin-6-one', '3-(Tetrahydrofuran-2-ylmethyl)-2-thioxo-1,2,3,9-tetrahydro-purin-6-one', '3-[[(2~{R})-oxolan-2-yl]methyl]-2-sulfanylidene-9~{H}-purin-6-one', 'UE8', '3-[[(2R)-Tetrahydrofuran-2-yl]methyl]-2-thioxo-2,3,6,7-tetrahydro-1H-purine-6-one', 'AZD5904', 'AZD5904', '618913-30-7']	252.068097	1.4326599999999998	both	mcebio	pluskal_mce_1D2_P1_id
YOEBAVRJHRCKRE-UHFFFAOYSA-N	YOEBAVRJHRCKRE	Cc1ccccc1C(=O)NCC(=O)O	Cc1ccccc1C(=O)NCC(=O)O	2-Methylhippuric acid	['2-Methylhippuric acid', '42013-20-7', 'o-Toluric acid', 'N-(o-Toluoyl)glycine', '2-(2-Methylbenzamido)acetic acid', 'o-Methylhippuric acid', 'N-(2-Methylbenzoyl)glycine', '2-Methyl Hippuric Acid', 'Glycine, N-(2-methylbenzoyl)-', '2-[(2-Methylphenyl)Formamido]Acetic Acid', '2-[(2-methylbenzoyl)amino]acetic acid', 'N-(o-Toluoyl)-glycine', 'MLS001002411', 'J043BCI40Z', 'CHEBI:68455', 'NSC-163983', 'N-(2-Methyl-d3-benzoyl-d4)glycine', 'SMR000368956', 'NSC 163983', 'UNII-J043BCI40Z', '2-methylhippurate', 'EINECS 255-622-7', 'Opera_ID_915', 'ortho-methylhippuric acid', 'N-(Methylbenzoyl)glycine', 'N-(methylbenzoyl)-Glycine', 'TOLURIC ACID, O-', '2-METHYLHIPPURICACID', 'Oprea1_321487', 'N-(2-methylbenzoyl)-Glycine', '2-Methylhippuric acid, 98%', 'CHEMBL457228', 'SCHEMBL1285567', '2-(2-Methylbenzamido)aceticacid', 'DTXSID60194818', 'HMS1755D21', 'HMS2688M04', 'MFCD00050991', 'NSC163983', 'AKOS000264575', '[(2-Methylbenzoyl)amino]acetic acid #', 'CS-W015776', 'HY-W015060', 'NCGC00246096-01', 'AS-10313', 'PD099471', 'NS00014686', 'T0719', 'EN300-09391', 'D84129', 'M-3778', 'A825717', 'Q22132784', 'Z56983120', 'InChI=1/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13', 'N-[(2-methylphenyl)carbonyl]glycine', 'STL483031', 'DB-025911', 'FT-0613051', '2-Methylhippuric acid', '2-(2-Methylbenzamido)acetic acid', '42013-20-7']	193.073893	0.7000000000000001	negative	mcebio	pluskal_mce_1D2_P1_id
GVDRRZOORHCTAN-MJUUVYJYSA-N	GVDRRZOORHCTAN	O=C(NC(Cc1ccccc1)C(O)C(=O)N1CC(O)C(O)C1)c1cc2c(ccc(Cl)c2)[nH]1	O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2c(ccc(Cl)c2)[nH]1	Ingliforib	['Ingliforib', '186392-65-4', 'UII7156WLU', 'CP-368,296', 'DTXSID4047252', '(R-(R*,S*-(cis)))-5-Chloro-N-(3-(3,4-dihydroxy-1-pyrrolidinyl)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-1H-indole-2-carboxamide', 'CP-368296', '5-chloro-N-[(2S,3R)-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide', '1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-((3R,4S)-3,4-dihydroxy-1-pyrrolidinyl)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-', '5-Chloro-N-((1S,2R)-3-((3R,4S)-3,4-dihydroxy-1-pyrrolidinyl))-2-hydroxy-3-oxo-1-(phenylmethyl)propyl-1H-indole-2-carboxamide', 'Ingliforib [USAN]', 'Ingliforib [USAN:INN]', 'UNII-UII7156WLU', '5-Chloro-N-((2S,3R)-4-((3R,4S)-3,4-dihydroxypyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1H-indole-2-carboxamide', '5-CHLORO-N-((2S,3R)-4-((3S,4R)-3,4-DIHYDROXYPYRROLIDIN-1-YL)-3-HYDROXY-4-OXO-1-PHENYLBUTAN-2-YL)-1H-INDOLE-2-CARBOXAMIDE', '5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide', 'CP-296', 'CP-368', 'INGLIFORIB [INN]', 'Ingliforib (USAN/INN)', 'SCHEMBL122709', 'GPi 296', 'CHEMBL2104888', 'DTXCID2027252', 'CHEBI:167777', 'cp368296', 'AMY16882', 'EX-A3828', 'Tox21_300206', 'AKOS040759424', 'NCGC00247928-01', 'NCGC00253929-01', 'AC-31583', 'HY-19396', 'MS-28365', 'CP 368296', 'CAS-186392-65-4', 'CS-0015497', 'D04537', 'D77972', 'Q27291096', '(R-(R*,S*-(cis)))-5-chloro- N-(3-(3,4-dihydroxy-1-pyrrolidinyl)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-1H-indole-2-carboxamide', 'CP 368296; GPi 296', 'Ingliforib', 'Ingliforib', '186392-65-4']	457.140449	0.5494600000000007	both	mcebio	pluskal_mce_1D2_P1_id
LTXBFJFJUIJOQE-GOSISDBHSA-N	LTXBFJFJUIJOQE	NCC(C(=O)Nc1cc2c(cc1)cncc2)c1ccc(CO)cc1	NC[C@@H](C(=O)Nc1cc2c(cc1)cncc2)c1ccc(CO)cc1	AR-13324 M1 metabolite	['AR-13324 M1 metabolite', '4MVW7F3BCT', 'AR-13503', 'Netarsudil metabolite AR-13503', 'UNII-4MVW7F3BCT', '2309668-15-1', 'CHEMBL4753043', '1254032-16-0', 'Benzeneacetamide, alpha-(aminomethyl)-4-(hydroxymethyl)-N-6-isoquinolinyl-, (S)-', 'SCHEMBL21412824', 'BDBM50546246', 'HY-12798C', 'AKOS040732458', 'AT38435', 'MS-24754', 'CS-0043468', '(2S)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide', 'BENZENEACETAMIDE, .ALPHA.-(AMINOMETHYL)-4-(HYDROXYMETHYL)-N-6-ISOQUINOLINYL-, (S)-', 'AR-13324 M1 metabolite', 'AR-13324 M1 metabolite', '2309668-15-1']	321.147727	1.4896499999999993	both	mcebio	pluskal_mce_1D2_P1_id
FSVJFNAIGNNGKK-UHFFFAOYSA-N	FSVJFNAIGNNGKK	O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1	O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1	praziquantel	['praziquantel', '55268-74-1', 'Biltricide', 'Droncit', 'Pyquiton', 'Cesol', 'Embay 8440', 'Praziquantelum', 'Cysticide', 'Distocide', 'Prazinon', 'Praziquantelum [INN-Latin]', '2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one', 'CCRIS 4114', 'EMBAY-8440', 'Praziquantel (Biltricide)', '2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one', 'EINECS 259-559-6', 'NSC-757285', 'BRN 0761557', 'MLS000038419', 'DTXSID9021182', 'UNII-6490C9U457', '4H-Pyrazino(2,1-a)isoquinolin-4-one, 2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-', 'MFCD00058531', '135526-78-2', 'SMR000037139', '2-(cyclohexanecarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one', '2-(cyclohexanecarbonyl)-2,3,6,7-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one', '2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino(2,1-a)isoquinolin-4-one', 'DTXCID501182', 'Prasiquantel', '6490C9U457', 'Azinox', '5-24-03-00361 (Beilstein Handbook Reference)', 'Cutter Tape Tabs', 'BROADLINE COMPONENT PRAZIQUANTEL', 'NSC 757285', 'PROFENDER COMPONENT PRAZIQUANTEL', 'Praziquantel [USAN:USP:INN:BAN:JAN]', 'PRAZIQUANTEL COMPONENT OF BROADLINE', 'PRAZIQUANTEL COMPONENT OF PROFENDER', 'PRAZIQUANTEL (EMA EPAR: VETERINARY)', 'Praziquantelum (INN-Latin)', '2-cyclohexanecarbonyl-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one', 'PRAZIQUANTEL (MART.)', 'PRAZIQUANTEL [MART.]', 'PRAZIQUANTEL (USP-RS)', 'PRAZIQUANTEL [USP-RS]', 'Cutter', 'PRAZIQUANTEL (EP MONOGRAPH)', 'PRAZIQUANTEL (USP IMPURITY)', 'PRAZIQUANTEL [EP MONOGRAPH]', 'PRAZIQUANTEL [USP IMPURITY]', 'PRAZIQUANTEL (USP MONOGRAPH)', 'PRAZIQUANTEL [USP MONOGRAPH]', '(S)-2-(Cyclohexanecarbonyl)-2,3,6,7-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one', '2-cyclohexanecarbonyl-1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one', '4H-Pyrazino[2,1-a]isoquinolin-4-one, 2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-', 'Biltricide (TN)', 'Praziquantel (USAN:USP:INN:BAN:JAN)', '(+/-)-Praziquantel', 'SR-01000003100', 'prazicuantel', 'Prazitech', 'PraziCleanse', 'Bay-8440', 'Praziquantel (JAN/USP/INN)', 'Praziquantel,(S)', 'NCGC00016877-01', 'Prestwick_402', 'Praziquantel Tablets', 'CAS-55268-74-1', 'Praziquantel 100 microg/mL in Acetonitrile', 'DACTYMOR', 'Praziquantel Injection', 'Spectrum_001119', 'Opera_ID_378', 'Droncit Canine Cestocide', 'Droncit Feline Cestocide', 'Prestwick0_000260', 'Prestwick1_000260', 'Prestwick2_000260', 'Prestwick3_000260', 'Spectrum2_001288', 'Spectrum3_000550', 'Spectrum4_000482', 'Spectrum5_001064', 'PRAZIQUANTEL [MI]', 'PRAZIQUANTEL [INN]', 'PRAZIQUANTEL [JAN]', 'CHEMBL976', 'Tapeworm Dewormer for Cats', 'P 4668', 'PRAZIQUANTEL [USAN]', 'cid_4891', 'PRAZIQUANTEL [VANDF]', 'Lopac0_000909', 'Oprea1_163497', 'SCHEMBL44153', 'BSPBio_000080', 'BSPBio_002199', 'KBioGR_000963', 'KBioSS_001599', 'MLS000028528', 'MLS001201812', 'MLS001304085', 'MLS002548849', 'MLS006011880', 'DivK1c_000130', 'PRAZIQUANTEL [WHO-DD]', 'PRAZIQUANTEL [WHO-IP]', 'SPECTRUM1500494', 'SPBio_001295', 'SPBio_002299', 'Praziquantel-(cyclohexyl-d11)', 'BPBio1_000088', 'Durvet Feline Tape Tabsfor Cats', 'SCHEMBL16019896', 'BDBM74574', 'CHEBI:45267', 'CHEBI:91583', 'HMS500G12', 'KBio1_000130', 'KBio2_001599', 'KBio2_004167', 'KBio2_006735', 'KBio3_001699', 'P02BA01', 'PRAZIQUANTEL [GREEN BOOK]', 'TAPEWORM DEWORMER FOR DOGS', 'NINDS_000130', 'GLXC-26256', 'HMS1568D22', 'HMS1920J06', 'HMS2090J19', 'HMS2092A09', 'HMS2095D22', 'HMS3259K07', 'HMS3262F20', 'HMS3655O19', 'HMS3712D22', 'Pharmakon1600-01500494', 'PRAZIQUANTEL [ORANGE BOOK]', 'Praziquantel for system suitability', 'AMY16524', 'BCP17829', 'BCP28525', 'BCP30228', 'HY-B0244', 'WZB34336', 'Droncit 5.68% Injectible Solution', 'Tox21_110660', 'Tox21_201950', 'Tox21_302927', 'Tox21_500909', 'CCG-39773', 'NSC757285', 'Praziquantel, anthelminic, neurogenic', 's1691', 'PRAZIQUANTELUM [WHO-IP LATIN]', 'AKOS000541869', 'AKOS016398525', 'Tox21_110660_1', 'AC-8426', 'DB01058', 'LP00909', 'NC00468', 'SB49202', 'SDCCGSBI-0050884.P005', '2-(Cyclohexylcarbonyl)-1,2,3,6,7-11b-hexahydro-4H-pyrazinoe(2,1a)isoquinolin-4-one', 'IDI1_000130', 'NCGC00015818-04', 'NCGC00015818-05', 'NCGC00015818-06', 'NCGC00015818-07', 'NCGC00015818-08', 'NCGC00015818-11', 'NCGC00015818-12', 'NCGC00015818-14', 'NCGC00015818-15', 'NCGC00015818-26', 'NCGC00089733-02', 'NCGC00089733-03', 'NCGC00089733-04', 'NCGC00089733-05', 'NCGC00256422-01', 'NCGC00259499-01', 'NCGC00261594-01', 'AS-12459', 'BP166192', 'SY052322', 'SBI-0050884.P004', '(S)-Praziquantel; Praziquantel, (S)-Isomer', 'AB00052075', 'EU-0100909', 'FT-0630676', 'NS00010534', 'P2125', 'SW196645-3', '1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one', 'Worm and Parasites Aquarium Cure Program Salt', '2-(cyclohexanecarbonyl)-2,3,6,7-tetrahydro-', 'C07367', 'D00471', 'EN300-123768', 'Worm and Parasites Aquarium Cure Program Fresh', 'AB00052075-13', 'AB00052075-15', 'AB00052075_16', 'AB00052075_17', 'Praziquantel, VETRANAL(TM), analytical standard', 'A830562', 'Q424145', 'Prazi-C Tablets (OTC), Praziquantel Tablets (Rx)', 'Praziquantel, Antibiotic for Culture Media Use Only', 'Q-201612', 'SR-01000003100-3', 'SR-01000003100-5', 'SR-01000003100-7', 'BRD-A21858158-001-05-2', 'BRD-A21858158-001-16-9', 'SR-01000003100-16', 'F0037-0136', 'Z1554103331', 'Praziquantel, European Pharmacopoeia (EP) Reference Standard', 'Praziquantel, United States Pharmacopeia (USP) Reference Standard', '2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro- 4H-pyrazino[2,1-a]-isoquinolin-4-one', '2-(Cyclohexylcarbonyl)-1,2,3,6,7-11b-hexahydro-4H-pyrazino[2,1-aisoquinolin-4-one', '2-[cyclohexyl(oxo)methyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one', '2-Cyclohexylcarbonyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino(2,1-a)isoquinolin-4-one', 'Praziquantel for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Praziquantel, Pharmaceutical Secondary Standard; Certified Reference Material', 'Droncit Canine Cestocide Tablets, Droncit Feline Cestocide Tablets, Praziquantel 34 (Rx), Tapeworm Dewormer for Cats (OTC), Tapeworm Dewormer for Dogs (OTC)', 'InChI=1/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H', '(+-)-Praziquantel', 'STK030186', 'DB-052707', '2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino-[2,1- a]isoquinolin-4-one', 'praziquantel', 'Praziquantel', '55268-74-1']	312.183778	2.4254800000000003	positive	mcebio	pluskal_mce_1D2_P1_id
QFYLTUDRXBNZFQ-UHFFFAOYSA-N	QFYLTUDRXBNZFQ	Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1	Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1	Smurf1-IN-A01	['Smurf1-IN-A01', '1007647-73-5', 'SMURF1 inhibitor A01', '(4-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)(4-(5-methyl-1H-pyrazol-1-yl)phenyl)methanone', 'A01', '[4-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl]-1-piperazinyl][4-(5-methyl-1H-pyrazol-1-yl)phenyl]-methanone', '1-[4-chloro-3-(trifluoromethyl)benzenesulfonyl]-4-[4-(5-methyl-1H-pyrazol-1-yl)benzoyl]piperazine', 'A01;1-[4-Chloro-3-(trifluoromethyl)benzenesulfonyl]-4-[4-(5-methyl-1H-pyrazol-1-yl)benzoyl]piperazine', 'A01 (Smurf1 inhibitor)', 'QFYLTUDRXBNZFQ-UHFFFAOYSA-N', '1-[4-CHLORO-3-(TRIFLUOROMETHYL)BENZENESULFONYL]-4-[4-(5-METHYLPYRAZOL-1-YL)BENZOYL]PIPERAZINE', 'Smurf1-IN-A01?', 'C22H20ClF3N4O3S', 'SCHEMBL17417199', 'BCP31982', 'EX-A4679', 'MFCD09320899', 'AKOS025142109', 'NCGC00384205-02', 'AC-35602', 'BS-14156', 'HY-110195', 'CS-0033059', 'A01 (Smurf1 inhibitor), >=98% (HPLC)', 'D81064', 'EN300-183044', 'AB00766833-01', 'Z101122626', 'Smurf1INA01; Smurf1 IN A01; Smurf1 inhibitor A01; Smurf1-inhibitor-A01;A01', '(4-(4-chloro-3-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(4-(5-methyl-1H-pyrazol-1-yl)phenyl)methanone', '[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone', 'A01A01', '[4-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl]-1-piperazinyl][4-(5-methyl-1H-pyrazol-1-yl)phenyl]methanone', 'Smurf1-IN-A01', 'Smurf1-IN-A01', '1007647-73-5']	512.089674	3.5374700000000026	both	mcebio	pluskal_mce_1D2_P1_id
XFILPEOLDIKJHX-QYZOEREBSA-N	XFILPEOLDIKJHX	CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	batimastat	"['batimastat', '130370-60-4', 'BB-94', 'Batimastat (BB-94)', 'BB94', 'BB 94', 'Batimastat (MMP Inhibitor)', 'Batimastat(BB-94)', 'Butanediamide, N4-hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]-, (2R,3S)-', 'CHEMBL279786', ""(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide"", 'BK349F52C9', 'MFCD00866533', '(2S,3R)-N1-hydroxy-3-isobutyl-N4-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-((thiophen-2-ylthio)methyl)succinamide', '4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE', 'Butanediamide, N4-hydroxy-N1-(2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl)-2-(2-methylpropyl)-3-((2-thienylthio)methyl)-, (2R-(1(S*),2R*,3S*))-', '(2r,3s)-n4-hydroxy-n1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]butanediamide', 'SMR002530309', 'batimastatum', 'Batimastat [USAN:INN:BAN]', 'UNII-BK349F52C9', '1rm8', 'BATIMASTAT [MI]', 'BATIMASTAT [INN]', 'Batimastat (USAN/INN)', 'BATIMASTAT [USAN]', 'BATIMASTAT; BB94', 'BATIMASTAT [MART.]', 'SCHEMBL4332', '(2S,3R)-5-Methyl-3-(((alphaS)-alpha-(methylcarbamoyl)phenethyl)carbamoyl)-2-((2-thienylthio)methyl)hexanohydroxamic acid', 'MLS006010631', 'MLS006011226', 'GTPL5145', 'Batimastat, >=98% (HPLC)', 'DTXSID20156497', 'ISV-120', 'ISV-615', '2j83', 'CHEBI:195398', 'BB94, BB-94', 'EX-A1671', 'BDBM50063918', 's7155', 'AKOS024457355', 'CCG-269520', 'CS-1655', 'DB03880', 'Batimastat - CAS 130370-60-4', 'NCGC00346877-01', '(2R)-N-[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]-2-[(1S)-2-(hydroxyamino)-2-oxo-1-(2-thienylsulfanylmethyl)ethyl]-4-methyl-pentanamide', ""(2R,3S)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide"", 'AC-33099', 'AS-75198', 'BB162029', 'Butanediamide, N(sup 4)-hydroxy-N(sup 1)-(2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl)-2-(2-methylpropyl)-3-((2-thienylthio)methyl)-, (2R-(1(S*),2R*,3S*))-', 'HY-13564', 'NS00069199', 'D03061', 'J-005800', 'BRD-K82818427-001-01-4', 'BRD-K82818427-001-04-8', 'Q15303190', ""(2R,3S)-N'-hydroxy-N-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide"", '(2R,3S)-N(4)-hydroxy-N(1)-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide', '(2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-((S)-1-methylcarbamoyl-2-phenyl-ethyl)-3-(thiophen-2-ylsulfanylmethyl)-succinamide', '(2R,3S)-N~1~-[(1S)-1-benzyl-2-(methylamino)-2-oxoethyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide', '4-Methyl-2-[1-methyl-2-(thiophen-2-ylsulfanyl)-ethyl]-pentanoic acid (1-methylcarbamoyl-2-phenyl-ethyl)-amide', 'BB-94; (2R,3S)-N4-Hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]butanediamide', 'N*4*-Hydroxy-2-isobutyl-N*1*-(1-methylcarbamoyl-2-phenyl-ethyl)-3-(thiophen-2-ylsulfanylmethyl)-succinamide', 'A12985', 'batimastat', 'Batimastat', '130370-60-4']"	477.175598	2.93488	negative	mcebio	pluskal_mce_1D2_P1_id
GYCPCOJTCINIFZ-OXJNMPFZSA-N	GYCPCOJTCINIFZ	CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1	CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1	AVN-944	['AVN-944', '297730-17-7', 'AVN944', 'AVN 944', 'VX-944', '(R)-1-cyanobutan-2-yl ((S)-1-(3-(3-(3-methoxy-4-(oxazol-5-yl)phenyl)ureido)phenyl)ethyl)carbamate', 'I3NPL1V48Q', '501345-02-4', 'Carbamic acid, ((1S)-1-(3-((((3-methoxy-4-(5-oxazolyl)phenyl)amino)carbonyl)amino)phenyl)ethyl)-, (1R)-1-(cyanomethyl)propyl ester', 'UNII-I3NPL1V48Q', 'AVN 944 [WHO-DD]', 'CHEMBL3349001', 'SCHEMBL19784823', 'DTXSID80183921', 'EX-A778', 'XLA73017', 'MFCD22200574', 'NSC767601', 'AKOS027340045', 'CS-3427', 'NSC-767601', 'NCGC00345803-01', 'NCGC00345803-05', 'AC-36006', 'AS-16899', 'HY-13560', 'F13061', 'Q27280339', '(2R)-1-cyanobutan-2-yl N-[(1S)-1-[3-({[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)phenyl]ethyl]carbamate', '(R)-1-Cyanobutan-2-yl (S)-1-(3-(3-(3-methoxy-4-(oxazol-5-yl)phenyl)ureido)phenyl)ethylcarbamate', '[(2R)-1-cyanobutan-2-yl] N-[(1S)-1-[3-[[3-methoxy-4-(1, 3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate', '[(2R)-1-cyanobutan-2-yl] N-[(1S)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate', 'Carbamic acid, ((1S)-1-(3-((((3-methoxy-4-(5-  oxazolyl)phenyl)amino)carbonyl)amino)phenyl)ethyl)-, (1R)-1-(cyanomethyl)propyl ester', 'CARBAMIC ACID, N-((1S)-1-(3-((((3-METHOXY-4-(5-OXAZOLYL)PHENYL)AMINO)CARBONYL)AMINO)PHENYL)ETHYL)-, (1R)-1-(CYANOMETHYL)PROPYL ESTER', 'A13652', 'AVN-944', 'AVN-944', '297730-17-7']	477.201219	3.8153200000000016	both	mcebio	pluskal_mce_1D2_P1_id
FJKKCRCBBAXLQZ-UHFFFAOYSA-N	FJKKCRCBBAXLQZ	COc1nc(-c2cc(C(C)(C)C(=O)O)ccc2)cc(NCCc2c(Cl)cc(Cl)cc2)n1	COc1nc(-c2cc(C(C)(C)C(=O)O)ccc2)cc(NCCc2c(Cl)cc(Cl)cc2)n1	885066-67-1	['885066-67-1', 'PGD2-IN-1', 'PGD2-inhibitor', 'MDK66671', 'JXZ83H2X06', 'CHEMBL1644245', 'MDK-66671', '2-(3-(6-((2,4-dichlorophenethyl)amino)-2-methoxypyrimidin-4-yl)phenyl)-2-methylpropanoic acid', 'Benzeneacetic acid,3-[6-[[2-(2,4-dichlorophenyl)ethyl]amino]-2-methoxy-4-pyrimidinyl]-a,a-dimethyl-', '2-(3-(6-((2-(2,4-Dichlorophenyl)ethyl)amino)-2-methoxypyrimidin-4-yl)phenyl)-2-methylpropionic acid', '2-[3-(6-{[2-(2,4-dichlorophenyl)ethyl]amino}-2-methoxypyrimidin-4-yl)phenyl]-2-methylpropanoic acid', 'UNII-JXZ83H2X06', 'SCHEMBL2563601', 'prostaglandin D2PGD2) inhibitor', 'FJKKCRCBBAXLQZ-UHFFFAOYSA-N', 'BCP20749', 'BDBM50417747', 'AKOS032960433', 'CS-6338', 'MS-28432', 'HY-101430', 'N16819', 'A903614', 'PGD2-IN-1;MDK66671; MDK-66671 MDK 66671', '2-(3-{6-[2-(2,4-dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-2-methyl-propionic acid', '2-(3-{6-[2-(2,4-dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-phenyl)-2-methylpropionic acid', '2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid', 'BENZENEACETIC ACID, 3-(6-((2-(2,4-DICHLOROPHENYL)ETHYL)AMINO)-2-METHOXY-4-PYRIMIDINYL)-.ALPHA.,.ALPHA.-DIMETHYL-', 'Benzeneacetic acid, 3-(6-((2-(2,4-dichlorophenyl)ethyl)amino)-2-methoxy-4-pyrimidinyl)-alpha,alpha-dimethyl-', '885066-67-1', 'PGD2-IN-1', '885066-67-1']	459.111647	4.143340000000002	both	mcebio	pluskal_mce_1D2_P2_id
WVGPGNPCZPYCLK-WOUKDFQISA-N	WVGPGNPCZPYCLK	CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1	N6,N6-Dimethyladenosine	['N6,N6-Dimethyladenosine', '2620-62-4', 'N,N-Dimethyladenosine', 'N6-Dimethyladenosine', '6-N-Dimethyladenosine', '6-Dimethyladenosine', 'N(6),N(6)-Dimethyladenosine', '6-Dimethylaminopurine D-riboside', '6-Dimethylaminopurine-9-riboside', '6-(Dimethylamino)purine riboside', '6-(Dimethylamino)purine ribonucleoside', '(2R,3R,4S,5R)-2-(6-(Dimethylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'CHEBI:28284', '6N-DIMETHYLADENOSINE', '0L9766EW9W', '(2R,3R,4S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'Adenosine, N,N-dimethyl-', 'C03416', 'NSC627046', '6-dimethylaminopurine riboside', 'UNII-0L9766EW9W', 'NSC-627046', '(2R,3R,4S,5R)-2-(6-(DIMETHYLAMINO)PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLANE-3,4-DIOL', '26A', 'EINECS 220-057-7', '6-Dimethylamino-9-(b-D-ribofuranosyl)purine', 'NSC 627046', 'Adenosine,N,N-dimethyl-', '6-(gamma,gamma-dimethylamino)purine riboside', 'Epitope ID:140944', 'SCHEMBL157530', 'CHEMBL1229848', '6-Dimethylaminopurine 9-riboside', 'DTXSID90949075', '6-(Dimethylamino)purineribonucleoside', 'MFCD00022822', 'AKOS027327106', 'BS-27732', 'HY-101984', 'J108.278G', 'CS-0022419', 'NS00045585', '6-dimethylamino-9-(beta-d-ribofuranosyl)purine', 'S12121', 'N,N-Dimethyl-9-pentofuranosyl-9H-purin-6-amine', 'A902102', 'Q15632696', 'N,N-DIMETHYL-9-.BETA.-D-RIBOFURANOSYL-9H-PURINE-6-AMINE', '(2R,3R,4S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5R)-2-(6-(dimethylamino)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol', 'N6,N6-Dimethyladenosine', 'N6,N6-Dimethyladenosine', '2620-62-4']	295.128054	-2.305229999999998	both	mcebio	pluskal_mce_1D2_P2_id
IRKXGKIPOMIQOD-ZZWDRFIYSA-N	IRKXGKIPOMIQOD	CC1OC(O)C(F)C(O)C1O	C[C@@H]1OC(O)[C@@H](F)[C@H](O)[C@@H]1O	SGN-2FF	['SGN-2FF', '2089647-47-0', '(3S,4R,5S,6S)-3-fluoro-6-methyloxane-2,4,5-triol', 'starbld0000872', '74554-11-3', 'EX-A5831', 'MFCD08457748', 'NSC803552', 'AKOS006290202', 'NSC-803552', 'MS-22904', 'HY-107366', 'CS-0028217', 'G16297', 'W-203582', '(3S,4R,5S,6S)-3-Fluoro-6-methyl-tetrahydropyran-2,4,5-triol', 'SGN-2FF', 'SGN-2FF', '2089647-47-0']	166.064137	-1.2166	missing	mcebio	pluskal_mce_1D2_P2_id
SJRVJRYZAQYCEE-UHFFFAOYSA-N	SJRVJRYZAQYCEE	CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cc(OCC(=O)O)ccc1	CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cc(OCC(=O)O)ccc1	300657-03-8	"['300657-03-8', 'BMS-309403', ""2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid"", 'BMS 309403', 'BMS309403', 'FABP4 Inhibitor', ""[2'-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-yloxy]acetic acid"", ""((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-1,1'-biphenyl-3-yl)oxy)acetic acid"", 'M5X9XSU6J5', 'CHEMBL247920', ""[2'-(5-ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-yloxy]-acetic acid"", ""2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)(1,1'-biphenyl)-3-yl)oxy)-acetic acid"", ""Acetic acid, ((2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)(1,1'-biphenyl)-3-yl)oxy)-"", ""Acetic acid, 2-((2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)(1,1'-biphenyl)-3-yl)oxy)-"", ""((2'-(5-Ethyl-3,4-Diphenyl-1h-Pyrazol-1-Yl)-3-Biphenylyl)oxy)acetic Acid"", 'UNII-M5X9XSU6J5', 'C31H26N2O3', 'T4B', 'GTPL6735', 'SCHEMBL1066736', 'HMS3740I19', 'HMS3866M13', 'BCP02448', 'EX-A1147', 'BDBM50212873', 'MFCD09991687', 's6622', 'AKOS016003010', 'BCP9000677', 'CS-6876', ""2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acet ic acid"", ""2-[[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]- acetic acid"", 'NCGC00387254-01', 'NCGC00387254-02', 'AC-36146', 'DS-18592', 'HY-101903', 'BMS-309403, >=98% (HPLC)', 'J-505200', 'Q27075342', ""[2''-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-yloxy]-acetic acid"", ""{[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)biphenyl-3-yl]oxy}acetic acid"", '2-(5-ETHYL-3,4-DIPHENYL-PYRAZOL-1-YL)-BIPHENYL-3-YLOXY]ACETICACID', '2-[3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxy]acetic acid', '2-[3-[2-[5-ethyl-3,4-di(phenyl)pyrazol-1-yl]phenyl]phenoxy]acetic acid', ""((2''-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLYL)OXY)ACETIC ACID"", ""((2'-(5-ethyl-3,4-diphenyl-1h-pyrazol-1-yl)(1,1'-biphenyl)-3-yl)oxy)-acetic acid"", ""{[2'-(5-ETHYL-3,4-DIPHENYLPYRAZOL-1-YL)-[1,1'-BIPHENYL]-3-YL]OXY}ACETIC ACID"", ""2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)aceticacid"", ""2-[[2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]-acetic acid"", 'A13404', '300657-03-8', 'BMS-309403', '300657-03-8']"	474.194343	5.051910000000004	both	mcebio	pluskal_mce_1D2_P2_id
YAISOECYKYATLL-UHFFFAOYSA-N	YAISOECYKYATLL	O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1	O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1	KIN1148	"['KIN1148', '1428729-56-9', 'N-Benzo[1,2-d', 'KIN-1148', ""N-(benzo[1,2-d:3,4-d']bis(thiazole)-2-yl)-2-naphthamide"", 'SCHEMBL14847549', 'BCP29251', 'KIN 1148', 'KIN1148?', 'AKOS037515528', 'CS-7505', 'BS-15395', 'HY-101950', 'C72682', 'N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide', 'N-{3,10-dithia-5,12-diazatricyclo[7.3.0.0(2),?]dodeca-1(9),2(6),4,7,11-pentaen-4-yl}naphthalene-2-carboxamide', 'KIN1148', 'KIN1148', '1428729-56-9']"	361.034354	3.590920000000001	both	mcebio	pluskal_mce_1D2_P2_id
DPKHZNPWBDQZCN-UHFFFAOYSA-N	DPKHZNPWBDQZCN	CN(C)c1cc2c(cc1)cc1ccc(N(C)C)cc1n2	CN(C)c1cc2c(cc1)cc1ccc(N(C)C)cc1n2	Acridine orange	"['Acridine orange', '494-38-2', 'Acridine Orange Base', 'N3,N3,N6,N6-Tetramethylacridine-3,6-diamine', 'Solvent Orange 15', '3,6-Bis(dimethylamino)acridine', 'Waxoline Orange A', 'Euchrysine', 'C.I. Solvent Orange 15', 'Brilliant Acridine Orange E', '3,6-Di(dimethylamino)acridine', 'Acridine Orange Free Base', 'Oranz akridinova', 'Rhoduline Orange N', 'C.I. 46005B', 'C.I. No. 46005:1', 'ACRIDINEORANGE', 'Acridine Orange Stain', 'Acridine, 3,6-bis(dimethylamino)-', 'Rhoduline Orange', ""N,N,N',N'-Tetramethyl-3,6-acridinediamine"", 'Acridinorange', 'Oranz rozpoustedlova 15', 'Acridine Orange NO', 'NSC 194350', '2,8-Bis(dimethylamino)acridine', '3,6-Bis-(dimethylamino)akridin', ""3,6-ACRIDINEDIAMINE, N,N,N',N'-TETRAMETHYL-"", '3-N,3-N,6-N,6-N-tetramethylacridine-3,6-diamine', 'F30N4O6XVV', 'Rhoduline Orange N, Rhoduline Orange NO', ""Acridinediamine, N,N,N',N'-tetramethyl-"", 'CHEMBL81880', 'CHEBI:87346', 'NSC194350', 'NSC-194350', 'Oranz akridinova [Czech]', '2,8-Bisdimethylaminoacridine', 'Oranz rozpoustedlova 15 [Czech]', ""N,N,N',N'-Tetramethylacridinediamine"", 'UNII-F30N4O6XVV', 'BRN 0020916', '3,6-Bis-(dimethylamino)akridin [Czech]', 'AO', 'N,N,N(sup 1),N(sup 1)-Tetramethylacridinediamine', 'Euchrysine (Salt/Mix)', 'Rhoduline Orange (Salt/Mix)', '4-22-00-05490 (Beilstein Handbook Reference)', '3,6-Bis-dimethylaminoacridine', 'BIDD:GT0571', 'SCHEMBL297155', 'ACRIDINE ORANGE [IARC]', 'Basic Orange 14 (Salt/Mix)', 'Basic Orange 3RN (Salt/Mix)', '3, 6-Bis-dimethylaminoacridine', 'Acridine,6-bis(dimethylamino)-', 'ACRIDINE ORANGE [MART.]', 'Acridine Orange NO (Salt/Mix)', 'Rhoduline Orange NO (Salt/Mix)', 'DTXSID60197783', 'C.I. 46005 (Salt/Mix)', 'HY-D0952', 'BDBM50105462', 'MFCD00005029', 'AKOS016009859', 'FS-5125', 'Acridine Orange base, Dye content 75 %', 'NCI60_001622', ""N,N',N'-Tetramethyl-3,6-acridinediamine"", 'DB-051628', 'CS-0022134', ""N,N,N',N'-tetramethylacridine-3,6-diamine"", 'NS00015153', 'WLN: T C666 BNJ EN1&1 MN1&1', 'C19315', 'EN300-657194', 'F19170', '[6-(dimethylamino)acridin-3-yl]-dimethyl-amine', ""N,N,N'',N''-Tetramethyl-acridine-3,6-diamine"", 'A871807', 'Q342717', 'N(3),N(3),N(6),N(6)-tetramethylacridine-3,6-diamine', 'N~3~,N~3~,N~6~,N~6~-Tetramethyl-3,6-acridinediamine', 'N3,N3,N6,N6-Tetramethylacridine-3,6-diamine (Acridine orange)', '3,6-Bis(dimethylamino)acridine Solvent Orange 15; Acridine Orange base;', 'FT-0741661', '65-61-2', 'Acridine Orange (hydrochloride)', 'acridine orange hydrochloride', '3,6-Bis(dimethylamino)acridine hydrochloride', 'C.I. Basic Orange 14', 'Basic Orange 14', 'Rhoduline Orange NO', 'Acridine Orange R', 'Basic Orange 3RN', 'Acridine Orange NS', 'N3,N3,N6,N6-tetramethylacridine-3,6-diamine hydrochloride', 'Sumitomo Acridine Orange NO', 'Sumitomo Acridine Orange RK conc', 'C.I. 46005', ""3,6-Acridinediamine, N,N,N',N'-tetramethyl-, monohydrochloride"", 'Acridine, 3,6-bis(dimethylamino)-, monohydrochloride', 'YO2175B15I', 'NSC-56324', 'Acridine Orange N', '3,6-Acridinediamine, N3,N3,N6,N6-tetramethyl-, hydrochloride (1:1)', 'Acridine Orange hydrochloride hydrate', '3,6-Bis(dimethylamino)acridine hydrochloride hydrate', 'C17H20ClN3', 'CHEBI:51739', 'CCRIS 736', 'EINECS 200-614-0', 'NSC 56324', 'C17H19N3.HCl', ""N,N,N',N'-tetramethylacridine-3,6-diamine hydrochloride"", 'MFCD00012660', ""N,N,N',N'-Tetramethylacridin-3,6-yldiamine hydrochloride"", 'ACRIDINE ORANGE HCL', 'SCHEMBL22071', 'UNII-YO2175B15I', 'CHEMBL593907', 'DTXSID40883213', 'ci 46005', 'NSC56324', 'HB0699', 'AKOS024458489', 'CS-7513', 'DB-022122', 'HY-101879', 'FT-0621867', ""3, N,N,N',N'-tetramethyl-, monohydrochloride"", 'F85550', 'EN300-7537310', 'A835160', 'Acridine,6-bis(dimethylamino)-, monohydrochloride', '2,8-Dimethylamino-dibenzo[b,e]pyridine hydrochloride', 'Q26840777', 'ACRIDINE, 3,6-BIS(DIMETHYLAMINO)-, HYDROCHLORIDE', 'N3,N3,N6,N6-tetramethylacridine-3,6-diamine chloride', ""N,N,N',N'-Tetramethyl-3,6-Acridinediamine Hydrochloride"", 'N3,N3,N6,N6-tetramethylacridine-3,6-diaminehydrochloride', '3,6-Acridinediamine,n3,n3,n6,n6-tetramethyl-,hydrochloride(1:1)', '3-N,3-N,6-N,6-N-tetramethylacridine-3,6-diamine;hydrochloride', 'Acridine orange', 'Acridine Orange (hydrochloride)', '65-61-2']"	265.157898	1.90194	positive	mcebio	pluskal_mce_1D2_P2_id
QRLPSNLBUMVXBL-UHFFFAOYSA-N	QRLPSNLBUMVXBL	CCOC(=O)c1c(NC(=O)CC2Nc3c(cc(C)c(C)c3)NC2=O)sc(C)c1C	CCOC(=O)c1c(NC(=O)CC2Nc3c(cc(C)c(C)c3)NC2=O)sc(C)c1C	NMDI14	['NMDI14', '307519-88-6', 'ethyl 2-{[(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetyl]amino}-4,5-dimethylthiophene-3-carboxylate', 'ethyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate', 'ethyl 2-[2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamido]-4,5-dimethylthiophene-3-carboxylate', 'ethyl 2-(2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamido)-4,5-dimethylthiophene-3-carboxylate', 'Oprea1_592896', 'NMDI 14', 'MLS000551035', 'CHEMBL1585886', 'SCHEMBL17354707', 'HMS2497F23', 'BCP29221', 'STL020238', 'AKOS000569048', 'AKOS016318980', 'MS-27219', 'SMR000178054', 'HY-111374', 'CS-0040188', 'G13097', 'AB00531182-03', 'SR-01000467349', 'SR-01000467349-1', 'Z56174324', 'F1065-0551', '2-[2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester', 'ETHYL 2-[2-(6,7-DIMETHYL-3-OXO-2,4-DIHYDRO-1H-QUINOXALIN-2-YL)ACETAMIDO]-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLATE', 'NMDI14', 'NMDI14', '307519-88-6']	415.156577	2.5045	missing	mcebio	pluskal_mce_1D2_P2_id
AAHNBILIYONQLX-UHFFFAOYSA-N	AAHNBILIYONQLX	COc1c(-n2cnc(C)c2)ccc(-c2cn(C3CCc4c(cccc4F)N(CC(F)(F)F)C3=O)nn2)c1	COc1c(-n2cnc(C)c2)ccc(-c2cn(C3CCc4c(cccc4F)N(CC(F)(F)F)C3=O)nn2)c1	gamma-secretase modulator 2	['gamma-secretase modulator 2', '1093978-89-2', 'GSM1', '6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one', 'CHEMBL3609637', '6-Fluoro-1,3,4,5-tetrahydro-3-[4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl]-1-(2,2,2-trifluoroethyl)-2H-1-benzazepin-2-one', '2H-1-Benzazepin-2-one 6-fluoro-1,3,4,5-tetrahydro-3-[4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl]-1-(2,2,2-trifluoroethyl)-', 'AAHNBILIYONQLX-UHFFFAOYSA-N', 'SCHEMBL3040102', 'DTXSID70732149', 'BDBM50498590', 'AKOS030526249', 'BCP9000905', 'CS-0310', 'NCGC00378720-01', 'HY-50754', 'MS-29547', 'DB-014988', 'F83615', 'A921828', '2H-1-Benzazepin-2-one6-fluoro-1,3,4,5-tetrahydro-3-[4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl]-1-(2,2,2-trifluoroethyl)-', '6-Fluoro-3-(4-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)-1H-1,2,3-triazol-1-yl)-1-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one', '6-fluoro-3-{4-[3-methoxy-4-(4-methyl-1h-imidazol-1-yl)phenyl]-1h-1,2,3-triazol-1-yl}-1-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2h-1-benzazepin-2-one', 'FT-0727597', 'gamma-secretase modulator 2', 'gamma-secretase modulator 2', '1093978-89-2']	514.174037	3.147250000000001	positive	mcebio	pluskal_mce_1D2_P2_id
KSKLDMGKWDUQCT-DNQXCXABSA-N	KSKLDMGKWDUQCT	O=C(OCOC(=O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1	O=C(OCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1	amyloid P-IN-1	['amyloid P-IN-1', '1819986-22-5', 'oxan-4-yloxycarbonyloxymethyl (2R)-1-[6-[(2R)-2-(oxan-4-yloxycarbonyloxymethoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate', 'SCHEMBL17223624', 'AKOS032945090', 'CS-5916', 'HY-19771', 'MS-30991', '{[(oxan-4-yloxy)carbonyl]oxy}methyl (2R)-1-{6-[(2R)-2-[({[(oxan-4-yloxy)carbonyl]oxy}methoxy)carbonyl]pyrrolidin-1-yl]-6-oxohexanoyl}pyrrolidine-2-carboxylate', 'amyloid P-IN-1', 'amyloid P-IN-1', '1819986-22-5']	656.279254	2.194600000000001	both	mcebio	pluskal_mce_1D2_P2_id
VKHVAUKFLBBZFJ-SFHVURJKSA-N	VKHVAUKFLBBZFJ	CCC(Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1	CC[C@H](Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1	VERUCERFONT	['VERUCERFONT', '885220-61-1', 'GSK 561679A', 'GSK561679', 'GSK561679A', 'NBI-77860', 'GSK-561679', '3-(4-METHOXY-2-METHYLPHENYL)-2,5-DIMETHYL-N-[(1S)-1-(3-METHYL-1,2,4-OXADIAZOL-5-YL)PROPYL]PYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE', 'GSK-561679A', 'GSK-561,679', 'X60608B091', 'NBI77860', '(S)-3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-(1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl)pyrazolo[1,5-a]pyrimidin-7-amine', 'Verucerfont [USAN]', 'NBI 77860', 'Verucerfont [USAN:INN]', 'GSK 561679', 'UNII-X60608B091', 'VERUCERFONT [INN]', 'Verucerfont (USAN/INN)', 'VERUCERFONT [WHO-DD]', 'SCHEMBL205309', 'CHEMBL1287935', 'GTPL10378', 'DTXSID501032013', 'EX-A1718', 'GSK561679;3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine', 'BDBM50417503', 'CS-8099', 'DB12512', 'AC-30339', 'HY-14875', 'MS-26970', 'Compound (S)-8d [PMID: 21074436]', 'NS00072102', 'D09695', 'Q21098847', '3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-((1S)-1-(3-methyl-1,2,4-oxadiazol-5- yl)propyl)pyrazolo(1,5-a)pyrimidin-7-amine', '3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-((S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl)pyrazolo[1,5-a]pyrimidin-7-amine', 'Pyrazolo(1,5-a)pyrimidin-7-amine, 3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-((1S)- 1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl)-', 'PYRAZOLO(1,5-A)PYRIMIDIN-7-AMINE, 3-(4-METHOXY-2-METHYLPHENYL)-2,5-DIMETHYL-N-((1S)-1-(3-METHYL-1,2,4-OXADIAZOL-5-YL)PROPYL)-', 'A16950', 'VERUCERFONT', 'Verucerfont', '885220-61-1']	406.211724	2.8739800000000013	positive	mcebio	pluskal_mce_1D2_P2_id
KPWDGTGXUYRARH-UHFFFAOYSA-N	KPWDGTGXUYRARH	OCC(Cl)(Cl)Cl	OCC(Cl)(Cl)Cl	2,2,2-TRICHLOROETHANOL	['2,2,2-TRICHLOROETHANOL', '115-20-8', 'Trichloroethanol', 'Trichloroethyl alcohol', 'Trichlorethanol', 'Ethanol, 2,2,2-trichloro-', '2,2,2-Trichloroethan-1-ol', '2,2,2-Trichloro-1-ethanol', '(Hydroxymethyl)trichloromethane', '2,2,2-Trichloroethyl alcohol', '2,2,2-trichloro-ethanol', 'NSC 66407', 'beta-trichloroethanol', 'CCl3CH2OH', '2,2,2-tris-chloroethanol', 'AW835AJ62N', 'CHEBI:28094', 'NSC-66407', '.beta.,.beta.,.beta-Trichloroethanol', 'CCRIS 6763', 'EINECS 204-071-0', 'BRN 1697495', 'UNII-AW835AJ62N', '4yas', '2,2-Trichloroethanol', '.beta.-Trichloroethanol', '2,2,2-trichloroethanoI', 'WLN: Q1XGGG', '2,2,2-trichloro ethanol', '2, 2,2-Trichloroethanol', '2,2-Trichloro-1-ethanol', '2,2-Trichloroethyl alcohol', 'SCHEMBL1027', 'CHEMBL1171', '2,2,2-Trichloroethanol purum', 'GTPL2293', 'beta,beta,.beta-Trichloroethanol', 'DTXSID1021950', 'ETHANOL,2,2,2-TRICHLORO', 'AMY25535', 'BCP32905', 'HY-B1500', 'NSC66407', 'STR02056', 'MFCD00004677', 'AKOS016010272', 'Trichloroethanol;Trichloroethyl alcohol', '2,2,2-TRICHLOROETHANOL [MI]', '2,2,2-TRICHLOROETHANOL [WHO-DD]', '2,2,2-Trichloroethanol (ACD/Name 4.0)', 'CS-0013285', 'NS00023730', 'T0622', 'C07490', 'D70779', 'EN300-120004', '2,2,2-Trichloroethanol, ReagentPlus(R), >=99%', '2,2,2-Trichloroethanol, purum, >=98.0% (GC)', 'InChI=1/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H', 'Q-200151', 'Q4596742', '2,2,2-Trichloroethanol, Vetec(TM) reagent grade, 98%', '8FH', 'FT-0609028', '2,2,2-TRICHLOROETHANOL', '2,2,2-Trichloroethanol', '115-20-8']	147.924948	1.3489	missing	mcebio	pluskal_mce_1D2_P3_id
CLFRCXCBWIQVRN-UHFFFAOYSA-N	CLFRCXCBWIQVRN	O=Cc1c(O)ccc(O)c1	O=Cc1c(O)ccc(O)c1	2,5-Dihydroxybenzaldehyde	['2,5-Dihydroxybenzaldehyde', '1194-98-5', 'Gentisaldehyde', 'Benzaldehyde, 2,5-dihydroxy-', 'Gentisate aldehyde', 'MFCD00003333', 'CHEBI:28508', '2,5-dihydroxy-benzaldehyde', '0Q83HDS90W', 'CHEMBL243186', 'NSC-72387', 'UNII-0Q83HDS90W', 'Gentisinaldehyde', 'EINECS 214-789-6', 'NSC 72387', '5-hydroxysalicylaldehyde', 'FORMYLHYDROQUINONE', '2,5 dihydroxybenzaldehyde', 'Benzaldehyde,5-dihydroxy-', 'bmse000962', '2,5-dihydroxy benzaldehyde', '2,5-DHBAOP', 'NCIOpen2_000629', 'SCHEMBL36835', 'AMY432', 'DTXSID1061601', '2,5-Dihydroxybenzaldehyde, 98%', 'BCP26028', 'HY-N1673', 'NSC72387', 'DIHYDROXYBENZALDEHYDE, 2,5-', 'BDBM50478478', 'AKOS000112412', 'PS-4073', 'AC-12258', 'SY011437', 'DB-020084', 'CS-0017335', 'D0565', 'NS00014656', 'EN300-49273', 'C05585', 'H11349', 'A892551', 'J-200040', 'Q27103744', 'Z586251264', '2,5-Dihydroxybenzaldehyde, Vetec(TM) reagent grade, 98%', 'Benzaldehyde, 2,5-dihydroxy-;Gentisaldehyde;Gentisate aldehyde', '4991335E-F710-4A4F-927E-62D82076133E', 'InChI=1/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10', 'FT-0610381', '2,5-Dihydroxybenzaldehyde', '2,5-Dihydroxybenzaldehyde', '1194-98-5']	138.031694	-0.06923	negative	mcebio	pluskal_mce_1D2_P3_id
JSDBKAHWADVXFU-UHFFFAOYSA-N	JSDBKAHWADVXFU	Cn1ccc(=O)n(C)c1=O	Cn1ccc(=O)n(C)c1=O	1,3-Dimethyluracil	"['1,3-Dimethyluracil', '874-14-6', ""N,N'-Dimethyluracil"", '1,3-dimethylpyrimidine-2,4(1H,3H)-dione', 'N1,N3-Dimethyluracil', '2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-', 'Uracil, 1,3-dimethyl-', '1,3-dimethylpyrimidine-2,4-dione', '2,4-Dihydroxy-1,3-dimethylpyrimidine', '1,3-Dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', '1,3-Dimethyl-2,4(1H,3H)-pyrimidinedione', 'MFCD00038065', 'CHEBI:74763', 'CHEMBL11470', 'NSC-401858', '1,3-Dimethyl-1H-pyrimidine-2,4-dione', '1,3-dimethyl-2,4-pyrimidinedione', 'EINECS 212-856-4', '1,3-dimethyl uracil', 'NSC 401858', 'BN3V9WZ8FN', '1,3-Dimethyluracil, 99%', 'SCHEMBL100263', 'DTXSID0061244', 'AMY4131', 'STR09109', 'AB7083', 'BDBM50106397', 'NSC401858', 's6050', 'STK386910', 'AKOS000269729', 'AC-3081', 'CS-W008343', 'HY-W008343', 'PS-4503', 'SB57736', '2,3H)-Pyrimidinedione, 1,3-dimethyl-', 'SY003787', 'DB-005065', '1,3-Dimethyl-1H,3H-pyrimidine-2,4-dione', 'D0808', 'NS00039191', '1, 3-dimethyl-2,4(1H,3H)-Pyrimidinedione', 'EN300-26213', '1,3-Dimethyl-2,4(1H,3H)-pyrimidinedione #', 'AB00987308-01', 'AB-323/25048172', 'W-104025', 'Q27144888', 'Z221425992', 'InChI=1/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H', 'FT-0601295', '1,3-Dimethyluracil', '1,3-Dimethyluracil', '874-14-6']"	140.058577	0.8837799999999999	missing	mcebio	pluskal_mce_1D2_P3_id
JPSZEXYTKSIPDW-UHFFFAOYSA-N	JPSZEXYTKSIPDW	COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1	COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1	ST-193	['ST-193', '489416-12-8', '1-(4-methoxyphenyl)-N-[4-(propan-2-yl)benzyl]-1H-benzimidazol-5-amine', '1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine', 'SCHEMBL769761', 'CHEMBL2314859', 'EX-A4339', 'STK071893', 'AKOS005389869', 'CS-6473', 'SB18672', 'MS-25992', 'HY-101441', 'G13195', 'N-[(4-ISOPROPYLPHENYL)METHYL]-1-(4-METHOXYPHENYL)-1,3-BENZODIAZOL-5-AMINE', 'ST-294', 'MFCD03296554', 'ST-193', 'ST-193', '489416-12-8']	371.199762	4.198730000000003	positive	mcebio	pluskal_mce_1D2_P3_id
WJXSWCUQABXPFS-UHFFFAOYSA-N	WJXSWCUQABXPFS	Nc1c(C(=O)O)cccc1O	Nc1c(C(=O)O)cccc1O	2-Amino-3-hydroxybenzoic acid	['2-Amino-3-hydroxybenzoic acid', '3-Hydroxyanthranilic acid', '548-93-6', '3-Oxyanthranilic acid', '3-hydroxyanthranilate', '2-AMINO-3-HYDROXY-BENZOIC ACID', 'Anthranilic acid, 3-hydroxy-', 'Benzoic acid, 2-amino-3-hydroxy-', '3-Ohaa', '3-Hydroxy-anthranilsaeure', '3-Hydroxy-anthranilsaeure [German]', '3-Hydroxy anthranilic acid', 'MFCD00007700', '1UQB1BT4OT', 'CHEBI:15793', 'NSC-522891', '3-oh-anthranilic acid', 'CCRIS 4427', '3-hydroxy-anthranilate', 'HSDB 4040', 'EINECS 208-962-5', 'UNII-1UQB1BT4OT', 'NSC 522891', 'BRN 0973356', 'AI3-52837', '3-Oxyanthranilate', '3-hydroxanthranilate', '1u1w', '3-hydroxyantranilic acid', 'WLN: ZR BQ FVQ', '3-Hydroxy-2-aminobenzoate', '3-hydroxy-Anthranilic acid', 'bmse000321', '2-amino-3-hydroxy-Benzoate', 'Oprea1_735317', 'SCHEMBL88229', '4-14-00-02071 (Beilstein Handbook Reference)', 'MLS001066415', '3-HAA, 3-HANA', '3-Hydroxy-2-aminobenzoic acid', 'CHEMBL445304', '3-Hydroxyanthranilic acid, 97%', 'ACon1_002137', 'DTXSID40203290', 'HMS2231F22', 'HMS3373P15', '2-AMINO-3-HYDROXYBENZOICACID', 'NSC522891', 's3355', 'STK894860', 'AKOS015856349', 'Anthranilic acid, 3-hydroxy- (8CI)', 'CS-W001171', 'DB03644', 'GS-4375', 'HY-W001171', 'SB76097', 'NCGC00179794-01', 'AC-23861', 'PD006740', 'SMR000471838', 'SY030553', 'DB-023057', 'A0316', 'AM20060669', 'NS00014716', 'EN300-98786', '2-AMINO-3-HYDROXY-BENZOIC ACID [HSDB]', 'C00632', 'A830395', 'Q2823213', '6B30EFED-FCCC-46EA-A7A4-40DDB1804913', 'BRD-K27265817-001-01-4', 'Z1255485352', 'InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11', '3HA', 'FT-0615802', '2-Amino-3-hydroxybenzoic acid', '3-Hydroxyanthranilic acid', '548-93-6']	153.042593	-0.2251300000000002	both	mcebio	pluskal_mce_1D2_P3_id
ATFQBBCQZKVZJN-QMMMGPOBSA-N	ATFQBBCQZKVZJN	Cc1c(Cl)c2c([nH]1)c(N1CCOC(CO)C1)c(C#N)c(C(F)(F)F)n2	Cc1c(Cl)c2c([nH]1)c(N1CCO[C@H](CO)C1)c(C#N)c(C(F)(F)F)n2	PF-06869206	['PF-06869206', '2227425-05-8', '(s)-3-chloro-7-(2-(hydroxymethyl)morpholino)-2-methyl-5-(trifluoromethyl)-1h-pyrrolo[3,2-b]pyridine-6-carbonitrile', '3-chloro-7-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile', 'CHEMBL4175607', 'NaPi2a inhibitor', 'C15H14ClF3N4O2', 'CPD42505', 'EX-A1877', 'BDBM50341383', 'MFCD31657405', 'AKOS037649123', 'AC-35560', 'BS-16647', 'HY-112065', 'CS-0043242', 'PF 06869206', 'PF06869206,', 'C91169', 'PF06869206; PF-6869206', 'PF-06869206', 'PF-06869206', '2227425-05-8']	374.075738	1.63954	both	mcebio	pluskal_mce_1D2_P3_id
QFLGNZXBWIQDLQ-FQEVSTJZSA-N	QFLGNZXBWIQDLQ	Cc1noc2c1-c1c(cc(-c3cn(C)nc3)cc1)C(c1ccc(Cl)cc1)=NC2CC(N)=O	Cc1noc2c1-c1c(cc(-c3cn(C)nc3)cc1)C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O	BET bromodomain inhibitor	['BET bromodomain inhibitor', '1505453-59-7', 'CHEMBL3787075', 'BET bromodomain inhibitor,cas 1505453-59-7', '2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide', 'SCHEMBL16738337', 'BCP28262', 'EX-A2280', 'BDBM50158612', 'AKOS040744675', 'CS-7803', 'MS-28036', 'HY-103036', '(S)-2-(6-(4-CHLOROPHENYL)-1-METHYL-8-(1-METHYL-1H-PYRAZOL-4-YL)-4H-BENZO[C]ISOXAZOLO[4,5-E]AZEPIN-4-YL)ACETAMIDE', '4H-Isoxazolo[5,4-d][2]benzazepine-4-acetamide, 6-(4-chlorophenyl)-1-methyl-8-(1-methyl-1H-pyrazol-4-yl)-, (4S)-', 'BET bromodomain inhibitor', 'BET bromodomain inhibitor', '1505453-59-7']	445.130553	3.492540000000001	both	mcebio	pluskal_mce_1D2_P3_id
RPVDFHPBGBMWID-UHFFFAOYSA-N	RPVDFHPBGBMWID	Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2	Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2	1103500-20-4	['1103500-20-4', 'LY2562175', 'LY-2562175', 'TERN-101', 'VVA2ZDV3LX', '1H-Indole-3-carboxylic acid, 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl]methoxy]-1-piperidinyl]-1-methyl-', '6-(4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)piperidin-1-yl)-1-methyl-1H-indole-3-carboxylic acid', 'CHEMBL3746388', '1H-Indole-3-carboxylic acid, 6-(4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)-1-piperidinyl)-1-methyl-', 'RPVDFHPBGBMWID-UHFFFAOYSA-N', 'UNII-VVA2ZDV3LX', 'SCHEMBL1097262', 'EX-A2794', 'BDBM50500349', 'AKOS040741985', 'SB19684', 'AC-36270', 'MS-29957', 'HY-103704', 'CS-0033341', '6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid', '6-{4-[5-Cyclopropyl-3-(2,6-dichloro-phenyl)-isoxazol-4-ylmethoxy]-piperidin-1-yl}-1-methyl-1H-indole-3-carboxylic acid', 'J3.552.460F', '1103500-20-4', 'LY2562175', '1103500-20-4']	539.137862	5.548120000000005	positive	mcebio	pluskal_mce_1D2_P3_id
YUGALILHRFUCAY-UHFFFAOYSA-N	YUGALILHRFUCAY	NC(=O)c1c(O)ccc(S(=O)(=O)Nc2cc3c(cc2)cc(C2CC2)[nH]3)c1	NC(=O)c1c(O)ccc(S(=O)(=O)Nc2cc3c(cc2)cc(C2CC2)[nH]3)c1	CD73-IN-1	['CD73-IN-1', '2132396-40-6', '5-[(2-Cyclopropyl-1H-indol-6-yl)sulfamoyl]-2-hydroxybenzamide', 'SCHEMBL19329664', 'VPS34 inhibitor(Compound 80)', '5-[N-(2-Cyclopropyl-6-indolyl)sulfamoyl]-2-hydroxybenzamide', 'MFCD31619250', 'AKOS040732751', 'MS-25981', 'SY293052', 'HY-103695', 'CS-0032933', 'G16202', 'CD73-IN-1', 'CD73-IN-1', '2132396-40-6']	371.093977	1.16173	negative	mcebio	pluskal_mce_1D2_P3_id
LADIUXCZKYKVRR-PSEZLDIXSA-N	LADIUXCZKYKVRR	CCC(C)C(NC(=O)C(CS)NC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O	835872-35-0	['835872-35-0', 'AT-1002', 'L-Leucine, L-phenylalanyl-L-cysteinyl-L-isoleucylglycyl-L-arginyl-', 'L-Phenylalanyl-L-cysteinyl-L-isoleucylglycyl-L-arginyl-L-leucine', 'CHEMBL500518', 'DTXSID20469211', 'EX-A7436', 'AKOS030609858', '(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid', 'HY-114426', 'CS-0085289', 'AT-1002 (TFA)', 'HY-114426A', 'MS-31527', 'CS-0089359', 'AT-1002 TFA (835872-35-0 free base)', '835872-35-0', 'AT-1002 (TFA)', None]	707.378866	-1.2827099999999954	positive	mcebio	pluskal_mce_1D2_P3_id
LVYLCBNXHHHPSB-UHFFFAOYSA-N	LVYLCBNXHHHPSB	O=C(OCCO)c1ccccc1O	O=C(OCCO)c1ccccc1O	2-Hydroxyethyl salicylate	['2-Hydroxyethyl salicylate', '87-28-5', '2-Hydroxyethyl 2-hydroxybenzoate', 'GLYCOL SALICYLATE', 'Ethylene glycol monosalicylate', 'Espirosal', 'Glycol monosalicylate', 'Rheumacyl', 'Sarocol', 'Spirosal', 'Glysal', 'Ethylene glycol salicylate', 'Phlogont', 'Monoglycol salicylate', 'GL 7', 'Benzoic acid, 2-hydroxy-, 2-hydroxyethyl ester', 'Glykolsalicylat', 'Traumasenex', 'Ethylene glycol, salicylate', 'hydroxyethyl salicylate', 'Kytta-gel', 'Ethylene glycol, monosalicylate', '1,2-Ethylene glycol monosalicylate', 'Aethylenglykolsalicylat', '2-Hydroxybenzoic acid 2-hydroxyethyl ester', 'Salicylic acid, 2-hydroxyethyl ester', 'Ethylene glycol monosali', 'Ethylenglycol-monosalicylsaeureester', 'NSC-72097', '3I1VBB7AXH', '.beta.-Hydroxyethyl salicylate', 'DTXSID4048987', 'CHEBI:86541', '2-hydroxyethyl 2-oxidanylbenzoate', 'MFCD00002862', 'NCGC00159379-03', '2-Hydroxybenzoic acid, 2-hydroxyethyl ester', 'Glycol salicylate (JAN)', 'GLYCOL SALICYLATE [JAN]', 'UNII-3I1VBB7AXH', 'Norgesic (TN)', 'Phlogont (TN)', 'EINECS 201-737-2', 'NSC 72097', 'AI3-05033', '2-hydroxyethyl-salicylate', 'bmse000750', 'SCHEMBL15402', 'GLYCOL SALICYLATE [MI]', 'CHEMBL173562', 'DTXCID4028913', 'GLYCOL SALICYLATE [INCI]', 'LVYLCBNXHHHPSB-UHFFFAOYSA-', 'GLYCOL SALICYLATE [MART.]', 'GLYCOL SALICYLATE [WHO-DD]', 'CS-B1707', 'HY-B2208', 'NSC72097', 'Salicylic Acid 2-Hydroxyethyl Ester', 'Tox21_113462', 'AKOS009075810', 'DB11323', 'CAS-87-28-5', 'NCGC00159379-02', 'NCGC00159379-04', '2-Hydroxy-Benzoicacid2-Hydroxyethyl Ester', 'SY032913', 'E0113', 'NS00013719', 'Salicylic acid, 2-hydroxyethyl ester (8CI)', 'EN300-22340', 'HYDROXYETHYL SALICYLATE [EP MONOGRAPH]', 'D01557', 'E78954', 'Ethylene glycol monosalicylate, >=98.0% (GC)', 'A842078', 'Q117422', 'SR-01000944719', 'SR-01000944719-1', 'W-104034', 'Hydroxyethyl salicylate, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2', 'Salicylic acid ethylene glycol', 'FT-0626298', '2-Hydroxyethyl salicylate', 'Glycol salicylate', '87-28-5']	182.057909	0.0241799999999999	missing	mcebio	pluskal_mce_1D2_P4_id
AFDPFLDWOXXHQM-NRFANRHFSA-N	AFDPFLDWOXXHQM	O=C(CCc1ncc(CNC(C(=O)OC2CCCC2)C2CCCCC2)cc1)NO	O=C(CCc1ncc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1)NO	HDAC-IN-3	['HDAC-IN-3', '1018673-42-1', 'GSK3117391', 'GSK-3117391', 'CKA3P0O1VI', 'CHR5154', 'CHR-5154', 'cyclopentyl 2-cyclohexyl-2-((6-(3-(hydroxyamino)-3-oxopropyl)pyridin-3-yl)methylamino)acetate', 'cyclopentyl (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]pyridin-3-yl]methylamino]acetate', 'CYCLOHEXANEACETIC ACID, .ALPHA.-(((6-(3-(HYDROXYAMINO)-3-OXOPROPYL)-3-PYRIDINYL)METHYL)AMINO)-, CYCLOPENTYL ESTER, (.ALPHA.S)-', 'cyclopentyl (S)-2-cyclohexyl-2-(((6-(3-(hydroxyamino)-3-oxopropyl)pyridin-3-yl)methyl)amino)acetate', 'UNII-CKA3P0O1VI', 'Chr 5154', 'CHEMBL4297494', 'SCHEMBL15144242', 'AFDPFLDWOXXHQM-NRFANRHFSA-N', 'CHR 5154 [WHO-DD]', 'BCP17157', 'EX-A3827', 'GSK3117391A', 's1313', 'AKOS030526201', 'CS-5448', 'DB15440', 'HY-19772', 'MS-26891', 'G14649', 'A925551', 'Cyclohexaneacetic acid, alpha-(((6-(3-(hydroxyamino)-3-oxopropyl)-3-pyridinyl)methyl)amino)-, cyclopentyl ester, (alphaS)-', 'cyclopentyl (2S)-2-cyclohexyl-2-[({6-[2-(hydroxycarbamoyl)ethyl]pyridin-3-yl}methyl)amino]acetate', 'cyclopentyl (2S)-cyclohexyl[({6-[3-(hydroxyamino)-3-oxopropyl]pyridin-3-yl}methyl)amino]ethanoate', 'Cyclopentyl 2-cyclohexyl-2-((6-(3-(hydroxyamino)-3-oxopropyl)pyridin-3-yl)(methyl)amino)acetate', 'GSK 3117391A', 'GSK-3117391A', 'GSK 3117391', 'GSK3117391AGSK-3117391', 'HDAC-IN-3', 'HDAC-IN-3', '1018673-42-1']	403.247107	2.93448	both	mcebio	pluskal_mce_1D2_P4_id
RRZXIRBKKLTSOM-XPNPUAGNSA-N	RRZXIRBKKLTSOM	CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2	CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	AVERMECTIN B1A	"['AVERMECTIN B1A', '65195-55-3', 'Abamectin B1a', 'abamectin component B1a', '5-O-Demethylavermectin A1a', 'Avermectin B(1)a', 'Avermectin A1a, 5-O-demethyl-', 'Antibiotic C 076B1a', 'Caswell No. 063AB', 'Abamectin komponente B1a', 'Abamectinum [Latin]', 'EINECS 265-610-3', 'UNII-K54ZMM929K', 'Antibiotic C 076A1a, 5-O-demethyl-', 'K54ZMM929K', 'CHEBI:29534', 'Avermectin', 'DTXSID9058238', 'Abamectinum (Latin)', 'DSSTox_CID_3892', 'DSSTox_RID_77221', 'DSSTox_GSID_23892', ""(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one"", 'Abamectine [French]', 'Abamectina [Spanish]', 'Abamectina', 'Abamectine', 'IVERMECTIN IMPURITY A (EP IMPURITY)', 'IVERMECTIN IMPURITY A [EP IMPURITY]', 'NCGC00094556-01', ""5-O-Demethylavermectin A1a; Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-[2H]pyran], avermectin A1a deriv.; Abamectin B1a; Antibiotic C 076B1a; Avermectin B1a; L 676863"", 'Avermectin A(sub 1a), 5-O-demethyl-', 'SCHEMBL302300', 'DTXCID403892', 'CHEMBL1630577', 'RRZXIRBKKLTSOM-XPNPUAGNSA-N', 'Tox21_111295', 'Tox21_300841', 'BDBM50523759', 'MFCD01939385', 'AKOS027327844', 'AT23958', 'CS-0718', 'NCGC00168290-01', 'NCGC00168290-02', 'NCGC00168290-03', 'NCGC00168290-05', 'NCGC00254744-01', 'AS-45764', 'HY-15308', 'NS00002049', 'Avermectin B1a 100 microg/mL in Acetonitrile', 'Abamectin B1a 1000 microg/mL in Acetonitrile', 'AB00918538-03', 'J-519606', 'AVERMECTIN B1A', 'Avermectin B1a', '65195-55-3']"	872.492207	5.377400000000007	both	mcebio	pluskal_mce_1D2_P4_id
UZCGKGPEKUCDTF-UHFFFAOYSA-N	UZCGKGPEKUCDTF	O=[N+]([O-])c1c(Nc2c(Cl)cc(C(F)(F)F)cn2)c([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1	O=[N+]([O-])c1c(Nc2c(Cl)cc(C(F)(F)F)cn2)c([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1	Fluazinam	['Fluazinam', '79622-59-6', 'Frowncide', 'Fluazinam [ISO]', '3-Chloro-N-(3-chloro-2,6-dinitro-4-trifluoromethylphenyl)-5-trifluoromethyl-2-pyridylamine', '3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine', '0P91PCK33Q', 'DTXSID7032551', 'CHEBI:81843', 'Shirlan Flow', '3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2-pyridinamine', 'Fluazinam 10 microg/mL in Cyclohexane', 'Altima', 'Sekoya', 'Mapro', 'N-(3-Chloro-5-trifluoromethyl-2-pyridyl)-2,6-dinitro-3-chloro-4-trifluoromethylaniline', 'Shirlan (Zeneca)', 'Fluaziname', 'IKF 1216', 'ASC 66825', 'ASC 67178', 'PP 192', '3-Chloro-N-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-2-pyridinamine', '3-Chloro-N-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-5-(trifluoromethyl)pyridin-2-amine', 'HSDB 7264', 'UNII-0P91PCK33Q', 'FLUAZINAM [MI]', 'FLUAZINAM [HSDB]', '3-Chloro-N-(5-chloro-2,6-dinitro-4-trifluoromethylphenyl)-5-trifluoromethyl-2-pyridinamine', 'SCHEMBL22373', 'CHEMBL1878267', 'DTXCID5012551', 'ICI-A-192', 'UZCGKGPEKUCDTF-UHFFFAOYSA-', 'AMY22443', 'HY-B1839', 'IKF-1216', 'Tox21_301177', 'MFCD00214168', 'PP-192', 'AKOS015895939', 'AC-8413', 'KS-5367', 'NCGC00163725-01', 'NCGC00163725-02', 'NCGC00163725-03', 'NCGC00163725-04', 'NCGC00255075-01', '2-Pyridinamine, 3-chloro-N-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-', 'CAS-79622-59-6', 'CS-0013909', 'F0869', 'NS00008648', 'Fluazinam, PESTANAL(R), analytical standard', 'C18578', 'F21449', 'A839728', 'Q2202504', '3-chlor-n-[3-chlor-2,6-dinitro-4-(trifluormethyl)phenyl]-5-(trifluormethyl)-2-pyridinamin', '3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)p', '3-chloranyl-N-[3-chloranyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine', '3-CHLORO-N-(3-CHLORO-5-TRIFLUOROMETHYL-2-PYRIDYL)-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2,6-DINITRO-P-TOLUIDINE', '3-Chloro-N-(3-chloro-5-trifluoromethyl-2-pyridyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-p-toluidine', '3-Chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline', 'FLUAZINAM;3-CHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINAMINE', 'Fluazinam3-CHloro-N-(3-chloro-2,6-dinitro-4-(trifluoromethyl)pheyl)5-Trifluoropyridin-2-amine', 'InChI=1/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)', 'FT-0630873', 'Fluazinam', 'Fluazinam', '79622-59-6']	463.951379	4.354140000000001	negative	mcebio	pluskal_mce_1D2_P4_id
GZAJOEGTZDUSKS-UHFFFAOYSA-N	GZAJOEGTZDUSKS	Nc1cc2c(cc1)C1(OC2=O)c2c(cc(O)cc2)Oc2c1ccc(O)c2	Nc1cc2c(cc1)C1(OC2=O)c2c(cc(O)cc2)Oc2c1ccc(O)c2	5-Aminofluorescein	"['5-Aminofluorescein', '3326-34-9', 'Fluoresceinamine', '4-Aminofluorescein', 'Fluoresceinamine Isomer I', 'Fluoresceinamine, isomer I', 'Fluoresceinamine, isomer 1', 'Fluorescein, 5-amino-', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 5-amino-3',6'-dihydroxy-"", 'MFCD00005052', ""6-amino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one"", ""5-amino-3',6'-dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", '5-AFM', '5-AF', ""5-amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one"", ""5-AMINO-3',6'-DIHYDROXY-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE"", '1-Aminofluorescein', ""5-Amino-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-(9H)xanthen]-3-one"", ""5-Amino-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one"", 'Fluoresceinamine-I', ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 5-amino-3',6'-dihydroxy-"", '5-amino-fluorescein', 'EINECS 222-043-6', 'fluorescein-5-amine', 'Fluoresceinamine isomer 1', 'Fluorescein amine isomer I', 'Fluorescein amine isomer 1', 'N-(fluorescein-5-yl)amine', 'YY8M286SWU', 'SCHEMBL220211', '5-Aminofluorescein (isomer I)', 'for fluorescence,>94%(HPLC)', 'DTXSID0062979', 'CHEBI:91078', 'GZAJOEGTZDUSKS-UHFFFAOYSA-', 'BCP20888', 'EX-A1779', 'HY-D0022', 'MFCD00133331', 'AKOS015903353', 'AM10011', 'CS-3856', 'GS-3082', 'PD063767', 'SY029055', 'A0306', 'NS00005990', 'F-2945', 'H10388', 'EN300-7400097', 'A875348', 'F04-0033', 'J-100014', 'J-650336', 'Q27163049', ""6-amino-3',6'-dihydroxy-spiro[isobenzofuran-3,9'-xanthene]-1-one"", ""6-amino-3\\',6\\'-dihydroxyspiro[2-benzofuran-3,9\\'-xanthene]-1-one"", 'InChI=1/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2', 'FT-0626459', 'FT-0626461', 'FT-0626462', '5-Aminofluorescein', '5-Aminofluorescein', '3326-34-9']"	347.079373	0.79891	both	mcebio	pluskal_mce_1D2_P4_id
PJIHCWJOTSJIPQ-PEQLYWQKSA-N	PJIHCWJOTSJIPQ	NC(CSC(Cl)=CCl)C(=O)O	N[C@@H](CS/C(Cl)=C\Cl)C(=O)O	DCVC	['DCVC', 'S-(trans-1,2-Dichlorovinyl)-L-cysteine', '13419-46-0', 'S-[(E)-1,2-dichlorovinyl]-L-cysteine', 'S-[(E)-1,2-dichloroethenyl]-L-cysteine', '(2R)-2-amino-3-[(E)-1,2-dichloroethenyl]sulfanylpropanoic acid', 'S-(1,2-Dichlorovinyl)-L-cysteine', '(2R)-2-amino-3-{[(E)-1,2-dichloroethenyl]sulfanyl}propanoic acid', 'S-(E-1,2-DICHLOROVINYL)-L-CYSTEINE', '1,2-DCVC', 'CHEBI:46651', 'DTXSID501278382', 'AKOS030526423', 'CS-5378', 'HY-19717', 'MS-23184', 'S-[(1E)-1,2-Dichloroethenyl]-L-cysteine', 'C20317', 'Q27120671', '(2R)-2-amino-3-{[(1E)-1,2-dichloroethenyl]sulfanyl}propanoic acid', 'S-[(1E)-1,2-dichloroethenyl]--L-cysteine', 'DCVC', 'DCVC', '13419-46-0']	214.957455	1.408	missing	mcebio	pluskal_mce_1D2_P4_id
AMWFIKFWXRBICX-UHFFFAOYSA-N	AMWFIKFWXRBICX	CSc1ccccc1NC(C)=O	CSc1ccccc1NC(C)=O	6310-41-4	['6310-41-4', 'NSC-41589', 'N-(2-(Methylthio)phenyl)acetamide', 'n-[2-(methylsulfanyl)phenyl]acetamide', 'NSC 41589', 'N-Acetyl-2-(methylthio)aniline', 'N-(2-methylsulfanylphenyl)acetamide', 'NSC41589', 'Acetamide, N-[2-(methylthio)phenyl]-', 'S-methyl-2-thioacetanilide', 'SCHEMBL4938228', 'DTXSID60285376', 'AMWFIKFWXRBICX-UHFFFAOYSA-N', 'BCP28635', 'MFCD00048192', 'AKOS006243079', 'N-(2-Methylsulfanyl-phenyl)-acetamide', 'CS-3294', 'NCGC00328634-01', 'HY-18594', 'MS-22967', 'NSC41589 BN-(2-(methylthio)phenyl)acetamide', 'AB01321788-02', 'Z26434950', 'F2890-0001', 'o-Methylthioacetoanilide', '6310-41-4', 'NSC-41589', '6310-41-4']	181.056135	1.87828	missing	mcebio	pluskal_mce_1D2_P4_id
NFGXHKASABOEEW-LDRANXPESA-N	NFGXHKASABOEEW	COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C	COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C	Methoprene	['Methoprene', '40596-69-8', 'ALTOSID', 'Juvemon', 'Dianex', 'Kabat', 'Apex', 'Diacon', 'Pharoid', 'Precor', 'Manta', 'Minex', 'Methoprene S', 'Starbar Inhibitor', 'Altosid IGR', 'Apex (pesticide)', 'Methoprene [INN]', 'ZR 515', 'Altosid SR 10', 'Altosid Liquid Larvicide', '36557-27-4', 'ZPA 1019', 'propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate', 'Isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate', 'Bioprene BM Fire Ant Killer Bait', 'OMS 1697', 'Isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate', 'ENT 70460', 'Isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate', '(E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate', '2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2E,4E)-', '(E,E)-Isopropyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate', 'Isopropyl (EE)-(RS)-11-Methoxy-3,7,11-trimethyldodeca-2,4-dienoate', '2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (E,E)-', '8B830OJ2UX', 'DTXSID8032627', 'CHEBI:34839', 'ZR-515', 'Methoprene (INN)', 'NCGC00090777-05', 'Yuvemon', '1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate', '2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester', 'Isopropyl (2E,4E)-(7S)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate', 'Manina', 'Zodiac', 'DTXCID6012627', 'Metoprag 20ce', 'Methoprenum', 'Metopreno', 'Caswell No. 028AAA', 'Methoprenum [INN-Latin]', 'Metopreno [INN-Spanish]', 'dl-Isopropyl 11-methoxy-3,7,11-trimethyl-trans-trans-2,4-dodecadienoate', '(E,E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester', 'Methoprene [ISO]', 'CAS-40596-69-8', 'HSDB 6926', '52020-07-2', 'EINECS 254-993-2', 'Isopropylmethoxytrimethyldodecadienoate', 'EPA Pesticide Chemical Code 105401', 'UNII-8B830OJ2UX', 'Methoprene [ANSI:BSI:ISO]', 'ZPA-1019', 'ENT-70460', 'SB-515', '11-Methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid isopropyl ester', 'Ro 10-6425', 'Isopropyl-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate', 'METHOPRENE [MI]', 'METHOPRENE [JAN]', 'dl-Isopropyl 11-methoxy-3,7,11-trimethyl-trans-2,4-dodecadienoate', 'Isopropyl(2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate', 'METHOPRENE [HSDB]', '2,4-DODECADIENOIC ACID, 11-METHOXY-3,7,11-TRIMETHYL-, ISOPROPYL ESTER', 'METHOPRENE [MART.]', 'Zodiac [veterinary] (TN)', 'METHOPRENE [WHO-DD]', 'SCHEMBL19795', 'MLS001055477', 'propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate', 'CHEMBL291057', 'CHEBI:39257', 'HMS3039C11', 'HY-B1161', 'Tox21_111019', 'Tox21_200654', 'STK677200', 'AKOS005594513', 'isopropyl (2E,4E,7RS)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate', 'Tox21_111019_1', 'CS-4762', 'Methoprene 1000 microg/mL in Acetone', 'NSC 758655', '(2E,4E)-11-Methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester', 'NCGC00090777-01', 'NCGC00090777-02', 'NCGC00090777-03', 'NCGC00090777-04', 'NCGC00090777-06', 'NCGC00258208-01', 'NCGC00263657-01', '41205-06-5', 'MS-24524', 'SMR001227198', 'NS00003506', 'Methoprene, PESTANAL(R), analytical standard', 'D08200', 'G12199', 'SR-01000854669', 'Q2329841', 'SR-01000854669-2', 'Q27119793', '(2E,4E)-isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate', '11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid, 1-methylethyl ester', '(2E,4E)-3,7,11-Trimethyl-11-methoxydodeca-2,4-dienoic acid 1-methylethyl ester', '1-METHYLETHYL (2E,4E)-11-METHOXY-3,7,11-TRIMETHYL-2,4-DODECADIENOATE', 'ISOPROPYL (E,E)-(RS)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOATE', 'Methoprene', 'Methoprene', '40596-69-8']	310.250795	5.062000000000006	missing	mcebio	pluskal_mce_1D2_P4_id
YRZQHIVOIFJEEE-UHFFFAOYSA-N	YRZQHIVOIFJEEE	Nc1nc(Nc2ccc(Cl)cc2)ncn1	Nc1nc(Nc2ccc(Cl)cc2)ncn1	Chlorazanil	['Chlorazanil', '500-42-5', 'N-(4-Chlorophenyl)-1,3,5-triazine-2,4-diamine', 'Chloroazinal', 'Diurazine', 'Chlorazinil', 'Neurofort', 'Orpizin', 'Triazurol', 'Daquin', 'Neo-Urofort', 'Chlorazanil [INN]', 'Riker 545', 'N2-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine', '2-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine', 'L-Mimosine (leucenol)', 'ASA 226', 'SKF 3195', '1,3,5-Triazine-2,4-diamine, N-(4-chlorophenyl)-', '2-AMINO-4-(P-CHLOROANILINO)-S-TRIAZINE', '2-(4-Chlorophenylamino)-4-amino-1,3,5-triazine', 's-Triazine, 2-amino-4-(p-chloroanilino)-', '48SN4K3W0E', 'DTXSID0049026', '2-Amino-4-p-chloroanilino-s-triazine', 'NCGC00160583-01', 'Chlorazanilum', 'Clorazanil', '1,3,5-Triazine-2,4-diamine, N-(4-chlorophenyl)- (9CI)', 'Clorazanil [INN-Spanish]', 'Chlorazanilum [INN-Latin]', 'EINECS 207-904-6', 'SC 5586', 'BRN 0016503', 'UNII-48SN4K3W0E', 'L-Mimosine(leucenol)', 'CHLORAZANIL [MI]', 'NCIOpen2_002472', 'CHLORAZANIL [WHO-DD]', '4-26-00-01196 (Beilstein Handbook Reference)', 'MLS006011694', 'SCHEMBL180422', 'CHEMBL1984344', 'DTXCID5028952', 'HY-B1045A', 'CHEBI:134911', 'Tox21_113552', 'MFCD00023181', 'STL436023', 'AKOS002666296', 'CCG-244765', 'CS-8021', 'SB73244', '2-(p-Chloroanilino)-4-amino-s-triazine', '2-Amino-4-(4-chloroanilino)-S-triazine', 'CAS-500-42-5', 'SMR002530110', 'DB-130413', 'N-(p-Chlorophenyl)-2,4-diamino-s-triazine', 'NS00009806', '2-Amino-4-(p-chloroanilino)-1,3,5-triazine', 'G12080', '11D-110', 'SR-01000944413', 'SR-01000944413-1', 'BRD-K21452876-001-01-2', 'Q27259174', 'N-(4-amino-1,3,5-triazin-2-yl)-N-(4-chlorophenyl)amine', 'ALBB-017073', 'FT-0684104', 'Chlorazanil', 'Chlorazanil', '500-42-5']	221.046823	0.7089700000000001	positive	mcebio	pluskal_mce_1D2_P4_id
MDGVCMGGLSOVIQ-MDZDMXLPSA-N	MDGVCMGGLSOVIQ	COc1cc(C=CC(=O)N2CCCCCCC2)cc(OC)c1OC	COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC	Cinoctramide	['Cinoctramide', '28598-08-5', '1-(Azocan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', '2-Propen-1-one, 1-(hexahydro-1(2H)-azocinyl)-3-(3,4,5-trimethoxyphenyl)-', 'NSC-760405', 'CHEMBL2104186', 'HY-B1084', 'AKOS016009474', 'CS-4651', 'MS-25031', 'F79834', 'EN300-6492992', 'SR-01000945126', 'SR-01000945126-1', 'Z27075158', 'Cinoctramide', 'Cinoctramide', '28598-08-5']	333.194008	2.07636	positive	mcebio	pluskal_mce_1D2_P4_id
NDKGACIWVAOUQH-UHFFFAOYSA-N	NDKGACIWVAOUQH	O=C(c1noc(C2CC2)c1)N(C1CCCCC1)C1CCCCC1	O=C(c1noc(C2CC2)c1)N(C1CCCCC1)C1CCCCC1	945128-26-7	['945128-26-7', 'CYM 5541', 'CYM-5541', 'CYM5541', 'ML249', 'N,N-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide', 'N,N-Dicyclohexyl-5-cyclopropyl-3-isoxazolecarboxamide', 'CHEMBL1970071', 'N,N-Dicyclohexyl-5-cyclopropylisoxazole-3-carboxamide', 'MLS003675929', 'GTPL9494', 'VMB12826', 'BDBM50494318', 'MFCD09782785', 's6552', 'AKOS003403809', 'CS-6415', 'AS-16635', 'CID 17253208', 'SMR002356554', 'HY-101419', 'C77264', 'A902918', 'SR-03000000611', 'SR-03000000611-2', 'JF9', 'ML-249', 'CID-17253208', '945128-26-7', 'CYM-5541', '945128-26-7']	316.215078	4.5501800000000046	positive	mcebio	pluskal_mce_1D2_P5_id
ZBRAJOQFSNYJMF-GOSISDBHSA-N	ZBRAJOQFSNYJMF	CC(C)C(O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1	CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1	VT-464 (R enantiomer)	['VT-464 (R enantiomer)', '1375603-38-5', 'Seviteronel R enantiomer', 'Seviteronel (R enantiomer)', '(1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol', 'SCHEMBL20459170', 'ZBRAJOQFSNYJMF-GOSISDBHSA-N', 'HY-15996A', 'NSC783295', 'AKOS040740541', 'AT19912', 'CS-3140', 'NSC-783295', 'NCGC00485917-01', 'MS-26761', '(R)-1-(6,7-bis(difluoromethoxy)naphthalen-2-yl)-2-methyl-1-(1H-1,2,3-triazol-5-yl)propan-1-ol', 'VT-464 (R enantiomer)', 'Seviteronel (R enantiomer)', '1375603-38-5']	399.120604	2.5899400000000004	both	mcebio	pluskal_mce_1D2_P5_id
BIIVYFLTOXDAOV-YVEFUNNKSA-N	BIIVYFLTOXDAOV	CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C(O)C1	CN1CC[C@H](c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)[C@H](O)C1	Flavopiridol	['Flavopiridol', 'Alvocidib', '146426-40-6', 'Alvocidib freebase', 'L86-8275', 'L 868275', 'L-868275', 'Flavopiridol (Alvocidib)', 'HMR-1275', 'HMR 1274', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one', 'L 86-8275', '2-(2-chlorophenyl)-5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one', 'CHEMBL428690', '45AD6X575G', '2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE', 'NSC 649890 HCl', 'MDL-107826A', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]chromen-4-one', 'Alvocidib [INN]', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-', 'FLAVO', 'Flavoperidol', 'Alvocidib [USAN]', 'Alvocidib [USAN:INN]', 'alvocidibum', 'UNII-45AD6X575G', 'CCRIS 9399', '4H-1-BENZOPYRAN-4-ONE, 2-(2-CHLOROPHENYL)-5,7-DIHYDROXY-8-((3S,4R)-3-HYDROXY-1-METHYL-4-PIPERIDINYL)-', '(-)cis-5,7-Dihydroxy-2-(2-chlorophenyl)-8-(4-(3-hydroxy-1-methyl)piperidinyl)-4H-1-benzopyran-4-one', 'NSC649890', '1c8k', '1e1y', 'Alvocidib (USAN/INN)', 'FLAVOPIRIDOL [MI]', 'ALVOCIDIB [MART.]', 'ALVOCIDIB [WHO-DD]', 'SCHEMBL3652', 'Flavopiridol HCl; Alvocidib', 'L868275', 'BDBM5655', 'GTPL5680', 'CHEBI:47344', 'DTXSID20904970', 'EX-A1901', 'Flavopiridol,Alvocidib, HMR-1275', 'HMR-1274', 'MFCD20501884', 'NSC799330', 's1230', 'AKOS022182942', 'AM84422', 'CCG-268666', 'DB03496', 'NSC-799330', '(-)-cis-5,7-dihydroxy-2-(2-chlorophenyl)-8-(4-(3-hydroxy-1-methyl)piperidinyl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-((3R,4S)-3-hydroxy-1-methyl-4-piperidinyl)-, rel-(-)-', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-, cis-(-)-', 'AS-74761', 'HY-10005', 'NS00071644', 'A25160', 'D09868', 'EN300-22867972', 'J-008219', 'Q4063441', 'BRD-K87909389-001-01-2', '(-)-CIS-2-(2-CHLOROPHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYLPIPERIDIN-4-YL)-4H-1-BENZOPYRAN-4-ONE', '2-(2-chlorophenyl)-5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one;Alvocidib', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-2,3-dihydro-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-', '5,7-Dihydroxy-2-(2-chlorophenyl)-8-(1-methyl-3beta-hydroxypiperidin-4beta-yl)-4H-1-benzopyran-4-one', '131740-09-5', 'Flavopiridol (Hydrochloride)', 'Flavopiridol hydrochloride', 'Alvocidib hydrochloride', 'Flavopiridol HCl', 'HL 275', 'HMR 1275', 'MDL 107826A', 'NSC 649890', 'Alvocidib hydrochloride [USAN]', 'HL-275', 'L 86 8275', 'D48MS3A6N9', '2-(2-chlorophenyl)-5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one hydrochloride', 'DTXSID6048961', 'MDL 107,826A', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one hydrochloride', 'Alvocidib hydrochloride (USAN)', 'L-86-8275', 'DTXCID9028887', 'CAS-131740-09-5', 'UNII-D48MS3A6N9', 'Alvocidib [USAN:INN:BAN]', 'Flavopiridol (Alvocidib) HCl', 'Flavopiridol HC', 'Alvocidib HCl', 'NSC-649890', 'NCGC00014961-02', 'Flavopiridol (Alvocidib)hcl', 'CHEMBL2105698', 'SCHEMBL14719291', 'CHEBI:90998', 'EX-A2058', 'Tox21_113396', 's2679', 'AKOS024457423', 'Tox21_113396_1', 'ALVOCIDIB HYDROCHLORIDE [MART.]', 'BCP9000688', 'CCG-264977', 'CS-0306', 'FLAVOPIRIDOL HYDROCHLORIDE [MI]', 'ALVOCIDIB HYDROCHLORIDE [WHO-DD]', 'NCGC00250401-02', '(-)-2-(2-chlorophenyl)-5,7-dihydroxy-8-((3s,4r)-3-hydroxy-1-methyl-4-piperidinyl)-4h-1-benzopyran-4-one hydrochloride', 'AC-26299', 'AS-58704', 'HY-10006', 'SW219231-1', 'C72284', 'D02880', 'A858028', 'EN300-20133116', 'J-500011', 'Q27163006', 'Flavopiridol hydrochloride hydrate, >=98% (HPLC), powder', '(-)-CIS-2-(2-CHLOROPHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYLPIPERIDIN-4-YL)-4H-1-BENZOPYRAN-4-ONE HYDROCHLORIDE', '(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3-hydroxy-1-methylpiperidinium chloride', '2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-4H-1-benzopyran-4-one hydrochloride', '2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one hydrochloride', '4H-1-BENZOPYRAN-4-ONE, 2-(2-CHLOROPHENYL)-5,7-DIHYDROXY-8-((3R,4S)-3-HYDROXY-1-METHYL-4-PIPERIDINYL)-, HYDROCHLORIDE, REL-(-)-', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methyl-4-piperidinyl)-, hydrochloride', '4H-1-BENZOPYRAN-4-ONE, 2-(2-CHLOROPHENYL)-5,7-DIHYDROXY-8-((3S,4R)-3-HYDROXY-1-METHYL-4-PIPERIDINYL)-, HYDROCHLORIDE (1:1)', '4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-, hydrochloride, cis-(-)-', 'rel-(-)-2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-4H-1-benzopyran-4-one Hydrochloride', 'Alvocidib (Hydrochloride); L86-8275 (Hydrochloride); HMR-1275 (Hydrochloride)', 'Flavopiridol', 'Flavopiridol (Hydrochloride)', '131740-09-5']	401.103	2.416520000000001	positive	mcebio	pluskal_mce_1D2_P5_id
ACWCANXGLNLMJB-IHWYPQMZSA-N	ACWCANXGLNLMJB	CC=Cn1cnc2c(N)ncnc21	C/C=C\n1cnc2c(N)ncnc21	(Z)-9-Propenyladenine	['(Z)-9-Propenyladenine', '1464851-21-5', 'VQV5K3XE3M', '(Z)-9-(prop-1-en-1-yl)-9H-purin-6-amine', '9-[(Z)-prop-1-enyl]purin-6-amine', '(Z)-Mutagenic Impurity of Tenofovir Disoproxil', '9-(1Z)-1-Propen-1-yl-9H-purin-6-amine', '9H-Purin-6-amine, 9-(1Z)-1-propen-1-yl-', 'UNII-VQV5K3XE3M', 'MFCD30718180', 'AKOS032944799', 'CS-6247', 'HY-100079A', 'MS-22934', '9-[(Z)-1-Propenyl]-9H-purine-6-amine', '(Z)-9-Propenyladenine', '(Z)-9-Propenyladenine', '1464851-21-5']	175.085795	0.0900700000000002	positive	mcebio	pluskal_mce_1D2_P5_id
HTNTZPBKKCORTP-UHFFFAOYSA-N	HTNTZPBKKCORTP	COc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc(N)c(N(C)CCN(C)C)c1	COc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc(N)c(N(C)CCN(C)C)c1	Mutated EGFR-IN-1	['Mutated EGFR-IN-1', '1421372-66-8', 'N1-(2-(dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)benzene-1,2,4-triamine', 'N1-[2-(Dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]-1,2,4-benzenetriamine', '1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine', 'N1-[2-(dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine', 'MutatedEGFR-IN-1', 'AZD9291DA HCl salt', 'CHEMBL5028834', 'SCHEMBL14660679', 'AMY5307', 'HTNTZPBKKCORTP-UHFFFAOYSA-N', 'BCP28639', 'AKOS027327325', 'CS-3259', 'SB18655', 'NCGC00390638-01', 'AC-30103', 'AS-75022', 'DA-45007', 'HY-78869', 'A885232', 'N1-(2-(dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)benzene-1,2,4-triamine hydrochloride', 'N1-(2-(dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)benzene-1,2,4-triamine; N1-(2-dimethylaminoethyl)-5-methoxy-N1-methyl-N4-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine', 'N1-(2-dimethylaminoethyl)-5-methoxy-N1-methyl-N4-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine', 'N1-[2-(dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine', 'MFCD28167800', 'FT-0757730', 'Osimertinib analog', 'Mutated EGFR-IN-1', 'Mutated EGFR-IN-1', '1421372-66-8']	445.259009	1.1742100000000006	positive	mcebio	pluskal_mce_1D2_P5_id
QBDAEJRHUCSSPR-UHFFFAOYSA-N	QBDAEJRHUCSSPR	FC(F)(F)c1ccccc1-c1nc2ccccc2c(NCc2cccs2)n1	FC(F)(F)c1ccccc1-c1nc2ccccc2c(NCc2cccs2)n1	NIH-12848	['NIH-12848', '959551-10-1', 'N-(Thiophen-2-ylmethyl)-2-(2-(trifluoromethyl)phenyl)quinazolin-4-amine', 'CHEMBL1529478', 'N-(thiophen-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine', 'N-[(thiophen-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine', 'NCGC00012848-02', 'NCGC00012848', 'BCP20771', 'EX-A4544', 'PCOP-954689', 'BDBM50497347', 's6529', 'AKOS032960439', 'CS-6339', 'MS-26352', 'HY-101423', 'EN300-246566', 'N16798', 'A902764', 'Z2017670862', 'NIH12848', 'NIH 12848', 'NIH-12848', 'NIH-12848', '959551-10-1']	385.086053	4.690730000000003	both	mcebio	pluskal_mce_1D2_P5_id
VJKCWFZTSDXOBS-UHFFFAOYSA-N	VJKCWFZTSDXOBS	CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1	CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1	DC661	"['DC661', '1872387-43-3', ""N-(7-chloroquinolin-4-yl)-N'-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-N'-methylhexane-1,6-diamine"", 'N1-(7-chloroquinolin-4-yl)-N6-(6-((7-chloroquinolin-4-yl)amino)hexyl)-N6-methylhexane-1,6-diamine', '7-chloro-N-[6-({6-[(7-chloroquinolin-4-yl)amino]hexyl}(methyl)amino)hexyl]quinolin-4-amine', 'dc-661', 'C31H39Cl2N5', 'CHEMBL4873725', 'SCHEMBL19399303', 'BCP30743', 'EX-A2963', 'XZC38743', 's8808', 'ZB1540', 'AKOS037649041', 'DC-661; DC 661', 'AC-35596', 'BS-16368', 'HY-111621', 'CS-0088759', 'D80814', 'DC661', 'DC661', '1872387-43-3']"	551.258252	7.048340000000008	both	mcebio	pluskal_mce_1D2_P5_id
ORHZJUSHZUCMKR-UHFFFAOYSA-N	ORHZJUSHZUCMKR	Nc1nonc1C(=Nc1cc(Br)c(F)cc1)NO	Nc1nonc1C(=Nc1cc(Br)c(F)cc1)NO	IDO-IN-1	"['IDO-IN-1', '914638-30-5', ""4-Amino-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", ""(Z)-4-amino-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", 'CHEMBL565923', ""4-amino-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", '(4E)-4-[(3-bromo-4-fluoroanilino)-nitrosomethylidene]-1,2,5-oxadiazol-3-amine', 'IDO-IN1', 'C9H7BrFN5O2', 'IDO-IN-5L', 'SCHEMBL149915', 'SCHEMBL16706552', 'SCHEMBL20585913', 'ORHZJUSHZUCMKR-UHFFFAOYSA-N', 'GLXC-90422', 'BCP16681', 'EX-A2317', 'BDBM50300306', 'MFCD28399146', 's6728', 'AKOS027338387', 'AKOS032960406', 'AB89561', 'CS-4599', 'AC-33925', 'AS-52505', 'HY-79531', 'P15269', 'A923000', ""(E)-4-Amino-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", ""4-amino-N-(3-bromo-4-fluoro-phenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine"", ""4-Amino-N-(3-bromo-4-fluorophenyl)-N''-hydroxy-1,2,5-oxadiazole-3-carboximidamide"", '(Z)-4-AMINO-N-(3-BROMO-4-FLUOROPHENYL)-N-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXIMIDAMIDE', 'IDO-IN-1', 'IDO-IN-1', '914638-30-5']"	314.976715	0.79457	negative	mcebio	pluskal_mce_1D2_P5_id
DJZBZZRLUQDRII-IOLBBIBUSA-N	DJZBZZRLUQDRII	CCOc1c(C2=NC(C)(c3ccc(Cl)cc3)C(C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1	CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1	939981-37-0	['939981-37-0', 'p53 and MDM2 proteins-interaction-inhibitor chiral', 'p53 and MDM2 proteins-interaction-inhibitor (chiral)', '2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone', 'CHEMBL2386350', '2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone', 'p53 and MDM2 proteins-interaction-inhibitor (racemic)', 'SCHEMBL3541481', 'DTXSID40590834', 'BDBM50434283', 'NCGC00378588', 'AKOS027383073', 'CS-0332', 'NCGC00378588-02', 'HY-70027', 'MS-31277', 'PD100819', 'F83682', '2-(4-((4R,5S)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimehyl-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-1-yl)-1-morpholinoethanone', '2-(4-((4S,5R)-2-(4-(TERT-BUTYL)-2-ETHOXYPHENYL)-4,5-BIS(4-CHLOROPHENYL)-4,5-DIMETHYL-4,5-DIHYDRO-1H-IMIDAZOLE-1-CARBONYL)PIPERAZIN-1-YL)-1-MORPHOLINOETHAN-1-ONE', '2-{4-[(4S,5R)-2-(4-tert-Butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethan-1-one', 'p53 and MDM2 proteins-interaction-inhibitor (dihydrochloride)', 'p53 and MDM2 proteins-interaction-inhibitor dihydrochloride', 'HY-70027A', 'MS-31493', 'F85011', '2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;dihydrochloride', '939981-37-0', 'p53 and MDM2 proteins-interaction-inhibitor (dihydrochloride)', None]	733.31616	6.497750000000008	positive	mcebio	pluskal_mce_1D2_P5_id
BHHGXPLMPWCGHP-UHFFFAOYSA-N	BHHGXPLMPWCGHP	NCCc1ccccc1	NCCc1ccccc1	Phenethylamine	['Phenethylamine', '2-phenylethylamine', '2-Phenylethanamine', '64-04-0', 'Benzeneethanamine', '2-Phenethylamine', 'phenylethylamine', 'beta-phenylethylamine', 'beta-Phenethylamine', '1-Amino-2-phenylethane', 'beta-Aminoethylbenzene', '(2-Aminoethyl)benzene', '1-Phenyl-2-aminoethane', '2-Amino-1-phenylethane', 'Ethanamine, 2-phenyl-', 'Ethylamine, 2-phenyl-', '1-Phenyl-2-amino-athan', '2-Fenylethylamin', '2-Amino-fenylethan', '2-Phenylethan-1-Amine', 'PHENETHYLAMINE, BETA', 'b-phenylethylamine', '2-phenyl-d5-ethylamine', '2-Fenylethylamin [Czech]', 'beta-Phenylaethylamin', '2-Amino-fenylethan [Czech]', '.beta.-Phenylethylamine', 'beta-Phenylaethylamin [German]', 'FEMA No. 3220', '2-Aminoethylbenzene', '1-Phenyl-2-amino-athan [German]', '.beta.-Phenethylamine', 'NSC 10811', 'phenethyl-amine', '.beta.-Aminoethylbenzene', 'HSDB 3526', '1tnj', '1utm', '1uto', 'b-aminoethylbenzene', 'EINECS 200-574-4', 'UNII-327C7L2BXQ', 'MFCD00008184', 'BRN 0507488', '327C7L2BXQ', 'omega-Phenylethylamine', 'CHEBI:18397', 'AI3-03117', '.beta.-Phenylaethylamin', '.omega.-Phenylethylamine', 'NSC-10811', '912627-99-7', 'CHEMBL610', 'DTXSID5058773', 'EC 200-574-4', 'PHENETHYLAMINE, HYDROCHLORIDE', '2-PHENYLETHYL-1,1,2,2-D4-AMINE', 'beta-phenylaethylamin (german)', 'phenethyl amine', '1-Phenyl-2-amino-athan (GERMAN)', '.beta.-Phenylathylaminhydrochlorid', 'SMR000471837', 'PHEA', 'phenethylamin', 'phenethylarnine', 'b-phenethylamine', 'N-phenethylamine', 'Phenylethyl amine', 'b-phenylaethylamin', 'benzene-ethanamine', '2-penylethylamine', 'beta Phenethylamine', '2-phenylethaneamine', '2-phenylethariamine', '2-phenyl-ethylamine', '2-phenyl-Ethanamine', '2-Phenylethyl amine', 'N-Benzylmethyl-amine', '14C-phenylethylamine', '(2-phenylethyl)amine', '2-(phenyl)ethylamine', '2-Phenylethanamine #', '2-(aminoethyl)benzene', 'Phenethylamine, 99%', 'Phenethylamine, .beta.', '2-Phenethylamine, liquid', 'Phenethylamine, >=99%', '1-Phenyl-2-amino-aethan', 'SCHEMBL968', 'bmse000377', 'PHENETHYLAMINE [MI]', 'b-phenylaethylamin (german)', 'WLN: Z2R', 'PHENETHYLAMINE [FHFI]', 'MLS001066395', 'MLS001075768', 'SCHEMBL330324', 'GTPL2144', 'PHENETHYLAMINE [WHO-DD]', 'DTXCID3044172', 'BDBM10758', '2-PHENYLETHYLAMINE [HSDB]', 'HMS2267J14', 'HMS3886K21', 'AMY39444', 'NSC10811', 'STR01455', 's5347', '2-Phenethylamine, analytical standard', '2-phenylethanamine (ACD/Name 4.0)', '2-phenylethylamine (ACD/Name 4.0)', 'AKOS000119084', 'CCG-266078', 'CS-W011199', 'DB04325', 'HY-W010483', 'NCGC00163366-01', 'NS00010853', 'P0085', 'C05332', 'D78532', 'Q407411', 'Q-201553', 'Phenethylamine, purified by redistillation, >=99.5%', '60BC7032-7CEC-4B97-B365-EA6E475E6E3C', 'InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H', 'Phenethyl-2-[13C]-amine', 'Phenethyl-1,2-[13C2]-amine', 'ACT01135', 'STL264196', 'DB-002852', '156-28-5', '2-Phenylethylamine (hydrochloride)', '2-Phenylethylamine hydrochloride', '2-phenylethanamine hydrochloride', 'Phenethylamine hydrochloride', 'Benzeneethanamine, hydrochloride', 'Phenethylammonium chloride', 'Benzeneethanamine, hydrochloride (1:1)', 'USAF EL-76', 'Benzeneethanamine hydrochloride', '1-Phenyl-2-aminoethane hydrochloride', 'phenylethylamine hydrochloride', '2-phenylethan-1-amine hydrochloride', 'VOF61XW69D', '2-phenylethanamine;hydrochloride', '.beta.-Phenethylamine hydrochloride', '.beta.-Phenylethylamine hydrochloride', 'NSC-138569', 'beta-Phenethylamine hydrochloride', 'beta-Phenylethylamine hydrochloride', 'beta-Phenylathylaminhydrochlorid', '2-Phenylethylamine HCl', 'EINECS 205-849-2', 'UNII-VOF61XW69D', 'NSC 138569', 'beta-Phenylathylaminhydrochlorid [German]', 'MFCD00012893', 'PHENETHYLAMINE HCL', 'benzylmethylammonium chloride', 'SCHEMBL245154', 'WLN: Z2R & GH', 'b-Phenylethylamine hydrochloride', 'b-aminoethylbenzene hydrochloride', 'DTXSID0059744', 'HY-W010483A', 'NSC138569', 's5346', 'AKOS004905243', 'CCG-214630', 'GS-3011', 'PHENETHYLAMINE HYDROCHLORIDE [MI]', '2-Phenylethylamine hydrochloride, >=98%', 'DB-043308', '1-AMINO-2-PHENYLETHANE HYDROCHLORIDE', 'CS-0083209', 'FT-0631856', 'P0086', 'PHENETHYLAMINE HYDROCHLORIDE [WHO-DD]', 'P-3700', 'Q27291936', '2-Phenylethylamine Hydrochloride (Phenethylamine Hydrochloride; PEA HCl)', '2-Phenylethylamine hydrochloride, certified reference material, TraceCERT(R)', '2-Phenylethylamine Hydrochloride (Phenethylamine Hydrochloride; PEA HCl) 1.0 mg/ml in Methanol (as free base)', 'Phenethylamine', '2-Phenylethylamine (hydrochloride)', '156-28-5']	121.089149	1.13309	positive	mcebio	pluskal_mce_1D2_P6_id
LWISPDYGRSGXME-YDHLFZDLSA-N	LWISPDYGRSGXME	NCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21	NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	138529-46-1	['138529-46-1', 'Biotin-PEG2-Amine', 'Biotin-DADOO', '(+)-Biotin-(PEO)3-amine', 'BIOTIN PEG2 AMINE', 'Biotin-PEG2-NH2', 'N-[2-[2-(2-Aminoethoxy)ethoxy]ethyl] biotinamide', '(+)-Biotin-PEG2-CH2CH2NH2', 'B5M6KM3UCN', 'N-(2-(2-(2-Aminoethoxy)ethoxy)ethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide', 'biotinyl-3,6-dioxaoctanediamine', 'N-BIOTINYL-3,6-DIOXAOCTANE-1,8-DIAMINE', '(+)-biotinyl-3,6-dioxaoctanediamine', '1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexahydro-2-oxo-, (3aS,4S,6aR)-', 'N-Biotinyl-3,6-dioxaoctanediamine', '(3aS,4S,6aR)-N-(2-(2-(2-Aminoethoxy)ethoxy)ethyl)hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanamide', '5-((3aS,4S,6aR)-2-Oxo-hexahydro-1H-thieno(3,4-d)imidazol-4-yl)-N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)pentanamide', '(+)-Biotin-PEG2-amine', 'MFCD09264745', '5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}pentanamide', 'UNII-B5M6KM3UCN', '(+)-Biotin-PEG2-ethylamine', 'SCHEMBL3179829', 'CHEMBL4216868', 'LWISPDYGRSGXME-YDHLFZDLSA-N', 'DTXSID301030316', 'BCP24879', 'HY-D0980', 'AKOS027326131', 'AS-74919', 'BP-20671', 'n-(8-amino-3,6-dioxaoctanyl)biotinamide', 'n-(8-amino-3,6-dioxaoctanyl) biotinamide', 'N-biotinoyl-1,8-diamino-3,6-dioxaoctane', 'CS-0028293', 'H11488', 'A926629', 'A1-06587', 'J-007153', 'Q4915359', '1H-THIENO(3,4-D)IMIDAZOLE-4-PENTANAMIDE, N-(2-(2-(2-AMINOETHOXY)ETHOXY)ETHYL)HEXAHYDRO-2-OXO-, (3AS-(3A.ALPHA.,4.BETA.,6A.ALPHA.))-', '1H-Thieno(3,4-d)imidazole-4-pentanamide, N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)hexahydro-2-oxo-, (3as-(3aalpha,4beta,6aalpha))-', '5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pentanamide', 'aminobiotin', 'EZ-Link Amine-PEO2-Biotin', 'EZ-Link Amine-PEO2-BiotinBiotinyl-3,6-dioxaoctanediamine', 'Biotinyl-3,6-dioxaoctanediamine; EZ-Link Amine-PEO2-Biotin', '138529-46-1', 'Biotin-DADOO', '138529-46-1']	374.198776	-0.1796999999999977	both	mcebio	pluskal_mce_1D2_P6_id
FUZYTVDVLBBXDL-VIFPVBQESA-N	FUZYTVDVLBBXDL	NC(=O)C1CCCc2c1[nH]c1c2cc(Cl)cc1	NC(=O)[C@H]1CCCc2c1[nH]c1c2cc(Cl)cc1	848193-68-0	['848193-68-0', '(S)-selisistat', 'EX-527 S-enantiomer', '(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide', '(S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide', 'Selisistat, (S)-', 'Selisistat S-enantiomer', 'MUD9R3TJV3', 'UNII-MUD9R3TJV3', 'EX-527(S)', 'EX-527 (S-enantiomer)', 'CHEMBL597477', 'CHEBI:90371', '1H-Carbazole-1-carboxamide, 6-chloro-2,3,4,9-tetrahydro-, (1S)-', '(1s)-6-Chloro-2,3,4,9-Tetrahydro-1h-Carbazole-1- Carboxamide', 'EX-527 (S)', 'OCZ', '4bvb', 'Selisistat S-enantiomer(EX-527 S-enantiomer)', 'EX-527 (S)-enantiomer', 'SCHEMBL1870769', 'BDBM50309833', 'EX-243', 'HY-15452A', 'MFCD20503073', 'AKOS025404930', 'CS-3574', 'MS-23523', 'NS00068212', 'J-500402', 'BRD-K76964878-001-01-8', 'Q27162494', '848193-68-0', 'Selisistat S-enantiomer', '848193-68-0']	248.071641	2.18866	both	mcebio	pluskal_mce_1D2_P6_id
FLEFKKUZMDEUIP-QFIPXVFZSA-N	FLEFKKUZMDEUIP	CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1	CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1	Sarolaner	"['Sarolaner', '1398609-39-6', 'Simparica', 'PF-6450567', 'UNII-DM113FTW7F', 'DM113FTW7F', ""1-(5'-((5S)-5-(3,5-Dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-3'-H-spiro(azetidine-3,1'-(2)benzofuran)-1-yl)-2-(methylsulfonyl)ethanone"", ""1-[5'-[(5S)-5-(3,5-Dichloro-4-fluorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]spiro[azetidine-3,1'(3'H)-isobenzofuran]-1-yl]-2-(methylsulfonyl)ethanone"", ""Ethanone, 1-(5'-((5S)-5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl)spiro(azetidine-3,1'(3'H)-isobenzofuran)-1-yl)-2-(methylsulfonyl)-"", 'STRONGHOLD PLUS COMPONENT SAROLANER', 'SAROLANER COMPONENT OF STRONGHOLD PLUS', 'SAROLANER (EMA EPAR VETERINARY)', 'SAROLANER [EMA EPAR VETERINARY]', ""(S)-1-(5'-(5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-3'H-spiro[azetidine-3,1'-isobenzofuran]-1-yl)-2-(methylsulfonyl)ethan-1-one"", ""(S)-1-(5'-(5-(3,5-Dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-3'H-spiro[azetidine-3,1'-isobenzofuran]-1-yl)-2-(methylsulfonyl)ethanone"", 'Sarolaner [USAN]', 'Sarolaner [USAN:INN]', 'sarolanerum', 'Simparica Chewables', 'SAROLANER [INN]', 'SAROLANER [MI]', 'Sarolaner (USAN/INN)', 'Sarolaner(PF-6450567)', 'SAROLANER [GREEN BOOK]', 'CHEMBL3137302', 'SCHEMBL12097270', 'FLEFKKUZMDEUIP-QFIPXVFZSA-N', 'DTXSID101336934', 'EX-A5583', 'AKOS040742613', 'HY-16730', 'MS-30427', 'CS-0012328', 'D10668', 'G14568', 'Q27276475', ""1-[6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone"", 'Sarolaner', 'Sarolaner', '1398609-39-6']"	580.024961	4.108160000000004	negative	mcebio	pluskal_mce_1D2_P6_id
IIBSHMFXVWTQSJ-UHFFFAOYSA-N	IIBSHMFXVWTQSJ	O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1	O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1	582323-16-8	['582323-16-8', 'ICA 069673', 'ICA-069673', 'N-(2-Chloro-5-pyrimidinyl)-3,4-difluorobenzamide', 'ICA069673', 'N-(2-chloropyrimidin-5-yl)-3,4-difluorobenzamide', 'NCO5DC74G8', 'CHEMBL2047521', 'N-(2-chloropyrimidin-5-yl)-3,4-difluoro-benzamide', 'ICA-69673', 'N-(2-chloro-pyrimidin-5-yl)-3,4-difluoro-benzamide', 'N-(2-chloro-5-pyrimidinyl)-3,4-difluoro-benzamide', 'Benzamide, N-(2-chloro-5-pyrimidinyl)-3,4-difluoro-', 'UNII-NCO5DC74G8', 'C11H6ClF2N3O', 'SCHEMBL5343768', 'IIBSHMFXVWTQSJ-UHFFFAOYSA-N', 'BCP28988', 'BDBM50386291', 'HB1061', 'MFCD20926351', 'AKOS024458084', 'CS-6397', 'ICA 069673?', 'NCGC00387162-01', 'BS-17679', 'HY-101396', 'S0144', 'C75729', 'ICA-069673, >=98% (HPLC)', 'A915129', 'N-(2-Chloro-5-pyrimidinyl)-3,4-difl uorobenzamide', '582323-16-8', 'ICA-069673', '582323-16-8']	269.016746	2.22518	negative	mcebio	pluskal_mce_1D2_P6_id
QBVIRPJBDIZKBC-UHFFFAOYSA-N	QBVIRPJBDIZKBC	CCOC(=O)c1c(C)c(SC#N)c(NC(=O)c2ccco2)s1	CCOC(=O)c1c(C)c(SC#N)c(NC(=O)c2ccco2)s1	CBR-5884	['CBR-5884', '681159-27-3', 'ethyl 5-(furan-2-carboxamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate', 'CBR 5884', 'CHEMBL4070806', 'ethyl 4-(cyanosulfanyl)-5-(furan-2-amido)-3-methylthiophene-2-carboxylate', 'ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate', 'SCHEMBL19066920', 'HMS3873I13', 'BCP20657', 'EX-A4800', 'BDBM50230362', 's9645', 'AKOS024581178', 'CBR 5884; CBR5884', 'CS-5648', 'AC-36544', 'MS-25098', 'HY-100012', 'CBR-5884, >=98% (HPLC)', 'E89262', 'EN300-263207', 'SR-01000006904', 'SR-01000006904-1', 'F0536-0425', 'Z2405064057', 'Ethyl 5-[(2-furanylcarbonyl)amino]-3-methyl-4-thiocyanato-2-thiophenecarboxylate', 'CBR-5884', 'CBR-5884', '681159-27-3']	336.023849	2.9989500000000016	negative	mcebio	pluskal_mce_1D2_P6_id
HXIPOURWZRATPT-UHFFFAOYSA-N	HXIPOURWZRATPT	Cc1c2[nH]c3c(cc(-c4ccc(N5CCN(C)CC5)cc4)cn3)c2nc(-c2cn(C)nc2)n1	Cc1c2[nH]c3c(cc(-c4ccc(N5CCN(C)CC5)cc4)cn3)c2nc(-c2cn(C)nc2)n1	GNE 220	['GNE 220', '1199590-75-4', 'MAP02', 'SCHEMBL1894279', 'HXIPOURWZRATPT-UHFFFAOYSA-N', 'BDBM225885', 'HY-U00428', 'AKOS040733291', 'CS-0035358', '8-Methyl-3-[4-(4-methyl-piperazin-1-yl)-phenyl]-6-(1-methyl-1H-pyrazol-4-yl)-9H-1,5,7,9-tetraaza-fluorene', '2448286-21-1', 'GNE 220 (hydrochloride)', 'GNE 220 Hydrochloride', 'HY-U00428A', 'MS-28817', 'CS-0069888', 'GNE 220 Hydrochloride (1199590-75-4 free base)', '6-methyl-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;hydrochloride', 'GNE 220', 'GNE 220 (hydrochloride)', '2448286-21-1']	438.228043	1.5816199999999996	positive	mcebio	pluskal_mce_1D2_P6_id
YNGQUUFYBFKLNH-UHFFFAOYSA-N	YNGQUUFYBFKLNH	OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1	OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1	NSC305787	['NSC305787', '785718-37-8', '(Rac)-NSC305787', '[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol', 'CHEMBL2008920', 'SCHEMBL15701262', 'AKOS030526901', 'CS-5148', 'NSC 305787', 'HY-18931', 'MS-28023', 'F85307', '[2-(1-adamantyl)-6,8-dichloro-4-quinolyl]-(2-piperidyl)methanol', '[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl](piperidin-2-yl)methanol', '53868-26-1', 'NSC305787 (hydrochloride)', 'NSC305787 hydrochloride', '(6, hydrochloride', 'NSC305787Hydrochloride', 'NSC-305787 hydrochloride', 'NSC 305787 Hydrochloride', 'CHEMBL1998256', 'HY-18931A', '(Rac)-NSC305787 (hydrochloride)', 'CS-5433', 'MS-28958', 'F85355', '[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride', 'NSC305787', 'NSC305787 (hydrochloride)', '53868-26-1']	444.173519	5.647060000000006	positive	mcebio	pluskal_mce_1D2_P6_id
PQUGCKBLVKJMNT-UHFFFAOYSA-N	PQUGCKBLVKJMNT	COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1	COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1	SC-560	['SC-560', '188817-13-2', '5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole', 'SC 560', '5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole', 'SC560', '5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole', '1H-Pyrazole, 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-', 'CHEMBL26915', 'CHEBI:76274', '5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethyl pyrazole', 'MFCD02179214', 'Lopac-S-2064', '1H-Pyrazole,5-(4- chlorophenyl)-1-(4-Methoxyphenyl)-3-(trifluoroMethyl)-', '6QX8U7AHB4', 'Lopac0_001086', 'SCHEMBL676921', 'BDBM13065', 'GTPL10240', 'DTXSID00401775', 'PQUGCKBLVKJMNT-UHFFFAOYSA-N', 'HMS3268E05', 'HMS3412J17', 'HMS3676J17', 'HMS3742K09', 'AMY40966', 'BCP07005', 'EX-A1507', 's6686', 'AKOS017343655', 'CCG-205163', 'CS-7835', 'DS-9468', 'NCGC00015933-01', 'NCGC00015933-02', 'NCGC00015933-03', 'NCGC00015933-04', 'NCGC00094361-01', 'NCGC00094361-02', 'NCGC00094361-03', 'AC-25811', 'HY-59105', 'DB-123674', 'SC-560, >=98% (HPLC)', 'C3572', 'EU-0101086', 'R10005', 'S 2064', 'A912521', 'SR-01000076122', 'J-012170', 'SR-01000076122-2', 'BRD-K14767410-001-01-5', 'Q27145845', 'SC-560 - CAS 188817-13-2', 'razole', 'FT-0687854', 'EC-000.2441', 'SC-560', 'SC-560', '188817-13-2']	352.059025	4.132950000000003	missing	mcebio	pluskal_mce_1D2_P6_id
MFXPJGJSKHZZGC-UHFFFAOYSA-N	MFXPJGJSKHZZGC	FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1	FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1	923562-23-6	['923562-23-6', 'FLT3-IN-2', 'STK321130', '5-((5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-(4-(trifluoromethyl)benzyl)pyridin-2-amine', 'STK321130FLT3-IN-2)', '5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinamine', '5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[4-(trifluoromethyl)phenyl]methyl}pyridin-2-amine', '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine', 'C21H16ClF3N4', 'SCHEMBL1267746', 'EX-A604', 'MFXPJGJSKHZZGC-UHFFFAOYSA-N', 'BCP15254', 'MFCD29472260', 'AKOS027327304', 'CS-5114', 'AC-33708', 'BS-18247', 'HY-18744', 'STK-321130;STK 321130; FLT3-IN-2', '2-Pyridinamine, 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-', '923562-23-6', 'FLT3-IN-2', '923562-23-6']	416.101559	4.805130000000003	both	mcebio	pluskal_mce_1D2_P6_id
VZYCPKLOYXSKAB-FGZHOGPDSA-N	VZYCPKLOYXSKAB	Cc1ccc(NC(=O)Nc2c(N(CC(C)C)CC(C)C)ccc(C3CC3C(=O)O)c2)cc1	Cc1ccc(NC(=O)Nc2c(N(CC(C)C)CC(C)C)ccc([C@H]3C[C@H]3C(=O)O)c2)cc1	IDO-IN-4	['IDO-IN-4', '1629125-65-0', 'CHEMBL4777480', 'tert-butyl N-(4,6-dimethoxy-2-pyrimidyl)carbamate', '(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid', '160416-02-4', '(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid', 'IDO inhibitor 4', 'SCHEMBL17456163', 'BDBM50562499', 'AKOS030526622', 'AT21952', 'BMS-978587', 'CS-5086', 'HY-18769', 'MS-27844', 'A919896', 'C4V', 'IDO-IN-4', 'IDO-IN-4', '1629125-65-0']	437.267842	4.694270000000004	both	mcebio	pluskal_mce_1D2_P7_id
CDUZMYHPBLVJHK-UHFFFAOYSA-N	CDUZMYHPBLVJHK	CCN1C(=CC(C)=Cc2[n+](CC)c3c(ccc4ccccc43)s2)Sc2c1c1ccccc1cc2	CCN1C(=CC(C)=Cc2[n+](CC)c3c(ccc4ccccc43)s2)Sc2c1c1ccccc1cc2	CHEMBL4533129	"['CHEMBL4533129', 'DTXSID40998912', '1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium', '1-Ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-2-methyl-1-propenyl]naphtho[1,2-d]thiazol-1-ium', '7423-31-6', 'Stains-All', 'Carbocyanin DBTC', 'DBTC', 'NSC-290437', ""3,3'-Diethyl-9-methyl-4,5,4',5'-dibenzothiacarbocyanine bromide"", ""4,5,4',5'-Dibenzo-3,3'-diethyl-9-methylthiacarbocyanine bromide"", '4MB06G6N2I', ""3,3'-Diethyl-9-methyl-4,5,4',5'-dibenzothiacarbocyanine"", '1-Ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole;bromide', ""3,3'-Diethyl-9-methyl-4,5,4',5'-naphthothiacarbocyanine bromide"", 'Stain-all', 'MFCD00078788', '1-ethyl-2-((1E,3E)-3-(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl)naphtho[1,2-d]thiazol-1-ium bromide', 'SCHEMBL143896', 'CHEBI:52273', 'HY-D0987', 'NSC290437', 'AKOS015913645', 'CS-8102', 'AS-75001', 'Q9341301', '3-ETHYL-2-(3-(3-ETHYL-2-BENZOTHIAZOLINYLIDENE)PROPENYL)BENZOTHIAZOLIUM BROMIDE', '(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][1,3]benzothiazole;bromide', '1-ETHYL-2-(3-(1-ETHYLNAPHTHO(1,2-D)THIAZOL-2(1H)-YLIDENE)-2- METHYL-1-PROPENYL)NAPHTHO(1,2-D)THIAZOLIUM BROMIDE', '1-ethyl-2-[(1E)-3-[(2Z)-1-ethyl-1H,2H-naphtho[1,2-d][1,3]thiazol-2-ylidene]-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium bromide', '1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium bromide', '1-Ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazolin-2-ylidene)-2-methylpropenyl]naphtho[1,2-d]thiazolium bromide', 'NAPHTHO(1,2-D)THIAZOLIUM, 1-ETHYL-2-(3-(1-ETHYLNAPHTHO(1,2- D)THIAZOL-2(1H)-YLIDENE)-2-METHYL-1-PROPEN-1-YL)-, BROMIDE (1:1)', 'NAPHTHO(1,2-D)THIAZOLIUM, 1-ETHYL-2-(3-(1-ETHYLNAPHTHO(1,2- D)THIAZOL-2(1H)-YLIDENE)-2-METHYL-1-PROPENYL)-, BROMIDE', 'NAPHTHO(1,2-D)THIAZOLIUM, 1-ETHYL-2-(3-(1-ETHYLNAPHTHO(1,2- D)THIAZOL-2-YLIDENE)-2-METHYLPROPENYL)-, BROMIDE', 'Naphtho[1, 1-ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-2-methyl-1-propenyl]-, bromide', 'Naphtho[1, 1-ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazolin-2-ylidene)-2-methylpropenyl]-, bromide', 'CHEMBL4533129', 'Stains-All', '7423-31-6']"	479.161017	6.563410000000007	positive	mcebio	pluskal_mce_1D2_P7_id
HDQHGRLURKGIFL-CQSZACIVSA-N	HDQHGRLURKGIFL	O=C(O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	O=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12	Niraparib metabolite M1	['Niraparib metabolite M1', '1476777-06-6', 'UXM824C9GS', 'UNII-UXM824C9GS', 'CHEMBL3427055', '2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxylic acid', '2H-Indazole-7-carboxylic acid, 2-(4-(3S)-3-piperidinylphenyl)-', '(S)-2-(4-(Piperidin-3-yl)phenyl)-2H-indazole-7-carboxylic acid', 'Niraparib Carboxylic Acid', 'SCHEMBL20757750', 'GLXC-25216', 'HY-G0023', 'BDBM50084624', 'MFCD30534402', 'AKOS032945093', 'CS-6087', 'MS-24753', 'F85477', '2-[4-[(3s)-piperidine-3-yl]phenyl]indazole-7-carboxylic acid', 'Niraparib carboxylic acid metabolite M1', 'M1 metabolite of niraparib', 'Niraparib carboxylic acid metabolite M1; M1 metabolite of niraparib', 'Niraparib metabolite M1', 'Niraparib metabolite M1', '1476777-06-6']	321.147727	2.4628500000000004	positive	mcebio	pluskal_mce_1D2_P7_id
HPIUHDCRVYDAEJ-UHFFFAOYSA-N	HPIUHDCRVYDAEJ	CNC(=O)c1nc(N)c(-c2c(Cl)c(Cl)cc(Cl)c2)cc1	CNC(=O)c1nc(N)c(-c2c(Cl)c(Cl)cc(Cl)c2)cc1	875051-72-2	['875051-72-2', 'PF-01247324', '6-amino-N-methyl-5-(2,3,5-trichlorophenyl)picolinamide', '6-amino-N-methyl-5-(2,3,5-trichlorophenyl)pyridine-2-carboxamide', '2-Pyridinecarboxamide, 6-amino-N-methyl-5-(2,3,5-trichlorophenyl)-', 'CHEMBL3589894', 'GTPL8521', 'SCHEMBL3463441', 'DTXSID40470208', 'BCP29090', 'EX-A2501', 'BDBM50095310', 'AKOS027423927', 'CS-6331', 'AC-36102', 'HY-101383', 'PF01247324', 'PF 01247324', 'G14414', 'PF-01247324?', 'Q27088308', 'J3.546.896J', 'N-Methyl-5-(2,3,5-trichlorophenyl)-6-aminopyridine-2-carboxamide', '875051-72-2', 'PF-01247324', '875051-72-2']	328.988945	2.835260000000001	positive	mcebio	pluskal_mce_1D2_P7_id
ARYQHSWJGHCGJS-UHFFFAOYSA-N	ARYQHSWJGHCGJS	O=C(c1cc(N2Cc3c(C2=O)c(Cl)ccc3)ccc1)N1CCC2(CC1)CCN(c1ccncc1)CC2	O=C(c1cc(N2Cc3c(C2=O)c(Cl)ccc3)ccc1)N1CCC2(CC1)CCN(c1ccncc1)CC2	913064-47-8	['913064-47-8', 'ELN-441958', 'ELN 441958', 'ELN441958', '7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one', '7-Chloro-2-(3-((9-(pyridin-4-yl)-3,9-diazaspiro(5.5)undecan-3-yl)carbonyl)phenyl)-2,3-dihydroisoindol-1-one', 'CHEMBL1254945', '7-chloro-2-(3-(9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl)isoindolin-1-one', 'G62X909Y89', '1H-Isoindol-1-one, 7-chloro-2,3-dihydro-2-(3-((9-(4-pyridinyl)-3,9-diazaspiro(5.5)undec-3-yl)carbonyl)phenyl)-', '3,9-Diazaspiro(5.5)undecane, 3-(3-(7-chloro-1,3-dihydro-1-oxo-2H-isoindol-2-yl)benzoyl)-9-(4-pyridinyl)-', 'UNII-G62X909Y89', 'ARYQHSWJGHCGJS-UHFFFAOYSA-N', '7-CHLORO-2-{3-[9-(PYRIDIN-4-YL)-3,9-DIAZASPIRO[5.5]UNDECANE-3-CARBONYL]PHENYL}-3H-ISOINDOL-1-ONE', 'SCHEMBL1712902', 'BCP23812', 'EX-A2054', 'BDBM50326710', 'AKOS025293444', 'CS-4807', 'NCGC00485481-01', 'AC-35915', 'BS-51612', 'DA-34782', 'HY-15043', 'ELN441958; ELN-441958', 'E85203', 'A916899', 'Q27278818', '7-chloro-2-(3-(9-pyridin-4-yl-3,9-diaza-spiro[5.5]undecane-3-carbonyl)phenyl)-2,3-dihydroisoindol-1-one', '7-Chloro-2-[3-(9-pyridin-4-yl-3,9-diaza-spiro[5.5]undecane-3-carbonyl)-phenyl]-2,3-dihydro-isoindol-1-one', '7-chloro-2-{3-[9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl}-2,3-dihydro-1H-isoindol-1-one', 'FT-0762514', '913064-47-8', 'ELN-441958', '913064-47-8']	500.197904	4.492850000000003	both	mcebio	pluskal_mce_1D2_P7_id
UEMQPCYDWCSVCU-UHFFFAOYSA-N	UEMQPCYDWCSVCU	COc1c(S(=O)(=O)Nc2cc3c(cc2)n(C)c(=O)c(C)c3)ccc(C#N)c1	COc1c(S(=O)(=O)Nc2cc3c(cc2)n(C)c(=O)c(C)c3)ccc(C#N)c1	NI-57	['NI-57', '1883548-89-7', 'NI 57', '4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-methoxybenzenesulfonamide', 'CHEMBL3752151', '4-cyano-N-(1,3-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)-2-methoxybenzenesulfonamide', '4-Cyano-~{n}-(1,3-Dimethyl-2-Oxidanylidene-Quinolin-6-Yl)-2-Methoxy-Benzenesulfonamide', 'GTPL8573', 'SCHEMBL17560720', 'NI57;NI 57', 'BCP17964', 'EX-A1876', 'BDBM50157570', 'NSC782391', 'AKOS027470204', 'NSC-782391', '4-Cyano-N-(1,3-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)-2-methoxybenzene-1-sulfonamide', 'NCGC00483115-01', 'AC-35729', 'BN166032', 'BP-25365', 'HY-19537', 'MS-26293', 'NI-57, >=98% (HPLC)', 'CS-0015636', 'G14616', 'EN300-26188950', 'Q27087921', 'Z2204991787', 'LS8', 'NI-57', 'NI-57', '1883548-89-7']	383.093977	1.93902	negative	mcebio	pluskal_mce_1D2_P7_id
NXWASIVXQMMPLM-ZXMXYHOLSA-N	NXWASIVXQMMPLM	CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1	CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2)C1)C[C@H]1CCCOC1	VTP-27999	['VTP-27999', '942142-51-0', 'Methyl (2-((R)-(3-chlorophenyl)((R)-1-(((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propyl)carbamoyl)piperidin-3-yl)methoxy)ethyl)carbamate', 'VTP27999', 'VTP 27999', 'methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate', 'CHEMBL1276678', '254XY8NV84', 'UNII-254XY8NV84', 'NXWASIVXQMMPLM-ZXMXYHOLSA-N', 'methoxy}ethyl)carbamate', 'SCHEMBL1160991', 'DTXSID70583133', 'BCP10700', 'EX-A1756', 'BDBM50382334', 'AKOS016005345', 'DB12416', 'NCGC00378838-02', 'N-[2-[(R)-(3-Chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]am', 'TS-08692', 'NS00072155', 'Q27253906', '(2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl]', 'CARBAMIC ACID, N-(2-((R)-(3-CHLOROPHENYL)((3R)-1-((((2S)-2-(METHYLAMINO)-3-((3R)-TETRAHYDRO-2H-PYRAN-3-YL)PROPYL)AMINO)CARBONYL)-3-PIPERIDINYL)METHOXY)ETHYL)-, METHYL ESTER', 'Methyl (2-{(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate', 'methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate', 'Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-2-(Methylamino)-3-[(3r)-Tetrahydro-2h-Pyran-3-Yl]propyl}carbamoyl)piperidin-3-Yl]methoxy}ethyl)carbamate', 'methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate', 'RX5', 'MFCD20278231', 'N-[2-[(R)-(3-CHLOROPHENYL)[(3R)-1-[[[(2S)-2-(METHYLAMINO)-3-[(3R)-TETRAHYDRO-2H-PYRAN-3-YL]PROPYL]AMINO]CARBONYL]-3-PIPERIDINYL]METHOXY]ETHYL]CARBAMIC ACID METHYL ESTER', '1264191-73-2', 'VTP-27999 (Hydrochloride)', 'VTP-27999 Hydrochloride', 'methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;hydrochloride', 'VTP-27999 HCl', 'SCHEMBL1160813', 'DTXSID20735362', 'CS-0835', 'HY-76652', 'MS-30194', 'A14024', 'A927432', 'Carbamic acid, N-[2-[(R)-(3-chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]amino]carbonyl]-3-piperidinyl]methoxy]ethyl]-, methyl ester, hydrochloride', 'Methyl (2-{(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate--hydrogen chloride (1/1)', 'methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate HCl salt', 'VTP-27999', 'VTP-27999 (Hydrochloride)', '1264191-73-2']	524.276548	3.525290000000002	both	mcebio	pluskal_mce_1D2_P7_id
XMVAWGSQPHFXKU-UHFFFAOYSA-N	XMVAWGSQPHFXKU	Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1	Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1	1668553-26-1	['1668553-26-1', 'A-1210477', '7-(5-((4-(4-(N,N-Dimethylsulfamoyl)piperazin-1-yl)phenoxy)methyl)-1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid', '7-[5-[[4-[4-[(Dimethylamino)sulfonyl]-1-piperazinyl]phenoxy]methyl]-1,3-dimethyl-1H-pyrazol-4-yl]-1-[2-(4-morpholinyl)ethyl]-3-[3-(1-naphthalenyloxy)propyl]-1H-indole-2-carboxylic acid', 'CHEMBL3417704', 'A 1210477', '7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid', 'mc1 Inhibitor', '7-(5-{4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxymethyl}-1,3-dimethylpyrazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-3-[3-(naphthalen-1-yloxy)propyl]indole-2-carboxylic acid', 'Abbvie Mcl-1 Inhibitor', 'SCHEMBL19741638', 'HMS3674M21', 'A1210477 HCl', 'BCP15988', 'EX-A1582', 'A 1210477 HCl', 'A-1210477 HCl', 'BDBM50078163', 'MFCD28399118', 'NSC784817', 's7790', 'A-1210477(MC1 INHIBITOR', 'AKOS026750573', 'CCG-270529', 'CS-5143', 'NSC-784817', 'NCGC00387725-02', 'NCGC00387725-05', 'AC-32977', 'AS-75326', 'BA166475', 'HY-12468', 'A900600', 'A-1210477?', 'A1210477;A 1210477', '7-[5-({4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy}methyl)-1,3-dimethyl-1H-pyrazol-4-yl]-1-[2-(morpholin-4-yl)ethyl]-3-[3-(naphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid', 'A1210477', '1668553-26-1', 'A-1210477', '1668553-26-1']	849.388368	3.2916900000000053	both	mcebio	pluskal_mce_1D2_P7_id
SKDVMPZQJMZEAC-SECBINFHSA-N	SKDVMPZQJMZEAC	CC(CS(C)(=O)=O)n1ccc2c1ccc(C#N)c2C(F)(F)F	C[C@H](CS(C)(=O)=O)n1ccc2c1ccc(C#N)c2C(F)(F)F	GSK-2881078	"['GSK-2881078', '1539314-06-1', 'GSK2881078', '(R)-1-(1-(methylsulfonyl)propan-2-yl)-4-(trifluoromethyl)-1H-indole-5-carbonitrile', '47M5ZXU844', '1-[(2R)-1-methylsulfonylpropan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile', '1H-Indole-5-carbonitrile, 1-((1R)-1-methyl-2-(methylsulfonyl)ethyl)-4-(trifluoromethyl)-', '1H-Indole-5-carbonitrile, 1-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-4-(trifluoromethyl)-', 'GSK 2881078', 'UNII-47M5ZXU844', 'SCHEMBL15421613', 'GTPL11151', ""GSK'078"", 'BDBM332405', 'DTXSID701337261', 'EX-A2336', 'US10196353, Example 27', 'AKOS030528611', 'CS-5736', 'AC-33654', 'MS-24958', 'HY-100186', 'S0276', '1-[(1R)-1-Methyl-2-(methylsulfonyl)ethyl]-4-(trifluoromethyl)-1H-indole-5-carbonitrile', '1-[(2R)-1-methanesulfonylpropan-2-yl]-4-(trifluoromethyl)-1H-indole-5-carbonitrile', 'GSK-2881078', 'GSK-2881078', '1539314-06-1']"	330.064983	2.599540000000001	negative	mcebio	pluskal_mce_1D2_P7_id
FSKMJUWPFLDDRS-BYMDKACISA-N	FSKMJUWPFLDDRS	OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O	96392-15-3	['96392-15-3', 'N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine', 'PD 117519', '(R)-N-(2,3-Dihydro-1H-indenyl)adenosine', 'PD117519', 'CHEMBL2235600', 'N-[(1R)-2,3-Dihydro-1H-inden-1-yl]adenosine', 'FSKMJUWPFLDDRS-BYMDKACISA-N', 'CHEMBL604558', 'SCHEMBL10699521', 'DTXSID30242219', 'N(6) [1-(R)-indanyl]adenosine', 'BDBM50368215', 'MFCD00876438', 'CS-5548', '(2R,3R,4S,5R)-2-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'DB-343674', 'HY-100032', 'F12756', '(2R,3R,4S,5R)-2-{6-[(1R)-2,3-DIHYDRO-1H-INDEN-1-YLAMINO]PURIN-9-YL}-5-(HYDROXYMETHYL)OXOLANE-3,4-DIOL', 'T9I', 'CI947', '96392-15-3', 'PD 117519', '96392-15-3']	383.159354	-0.3812500000000004	both	mcebio	pluskal_mce_1D2_P7_id
JABSKGQQWUDVRU-UHFFFAOYSA-N	JABSKGQQWUDVRU	CCN(c1ccccc1)c1cc(=NC)n(C)c(C)n1	CCN(c1ccccc1)c1cc(=NC)n(C)c(C)n1	N-ethyl-1,2-dimethyl-6-methylimino-N-phenylpyrimidin-4-amine	['N-ethyl-1,2-dimethyl-6-methylimino-N-phenylpyrimidin-4-amine', 'N-Ethyl-1,2-dimethyl-6-(methylimino)-N-phenyl-1,6-dihydropyrimidin-4-amine', 'GTPL2359', 'SCHEMBL9380740', 'CHEMBL1852596', 'Q27089287', '(6Z)-N-ethyl-1,2-dimethyl-6-(methylimino)-N-phenylpyrimidin-4-amine', 'ZD 7288', 'N-Ethyl-1,6-dihydro-1,2-dimethyl-6-(methylimino)-N-phenyl-4-pyrimidinamine', '133059-99-1', 'ZD7288', '4-(N-Ethyl-N-phenylamino)-1,2-dimethyl-6-(methylamino)pyrimidinium chloride', '4-Pyrimidinamine, N-ethyl-1,6-dihydro-1,2-dimethyl-6-(methylimino)-N-phenyl-, hydrochloride (1:1)', 'Zeneca ZD7288', 'N-ethyl-1,2-dimethyl-6-methylimino-N-phenylpyrimidin-4-amine;hydrochloride', '4-Pyrimidinamine, N-ethyl-1,6-dihydro-1,2-dimethyl-6-(methylimino)-N-phenyl-, monohydrochloride', 'C15H21ClN4', 'Ici-D2788', 'ICI D2788', 'UNII-SN0FR6V4E4', 'N-Ethyl-1,6-dihydro-1,2-dimethyl-6-(methylimino)-N-phenyl-4-pyrimidinamine monohydrochloride', 'SCHEMBL6802125', 'DTXSID201025750', 'EX-A7279', 'HB1152', 'SB58027', 'AS-80257', 'BZ162628', 'DB-015029', 'HY-101346', 'CS-0021189', 'FT-0675895', 'J-006297', 'N-Ethyl-1,2-dimethyl-6-(methylimino)-N-phenyl-1,6-dihydropyrimidin-4-amine hydrochloride', 'N-ETHYL-1,2-DIMETHYL-6-METHYLIMINO-N-PHENYL-PYRIMIDIN-4-AMINE HYDROCHLORIDE', 'ICI D7288', 'N-ethyl-1,2-dimethyl-6-methylimino-N-phenylpyrimidin-4-amine', 'ZD7288', '133059-99-1']	256.168797	2.50098	positive	mcebio	pluskal_mce_1D2_P8_id
HHBIDXKTBPRKSK-TXICZTDVSA-N	HHBIDXKTBPRKSK	Nc1nc(=O)n(C2OC(CO)C(O)C2O)c(N)n1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	6-Amino-5-azacytidine	['6-Amino-5-azacytidine', '105331-00-8', 'QS4CCV9ZS5', '4,6-Diamino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one', '4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one', 'UNII-QS4CCV9ZS5', 'SCHEMBL12812951', '4,6-Diamino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one', 'AMY38964', 'MS-23650', 'PD102294', 'HY-111643', 'CS-0089197', 'F77364', 'J-001388', '1,3,5-Triazin-2(1H)-one, 4,6-diamino-1-beta-D-ribofuranosyl-', '1,3,5-TRIAZIN-2(1H)-ONE, 4,6-DIAMINO-1-.BETA.-D-RIBOFURANOSYL-', '4,6-DIAMINO-1-.BETA.-D-RIBOFURANOSYL-1,3,5-TRIAZIN-2(1H)-ONE', '4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one', '6-Amino-5-azacytidine', '6-Amino-5-azacytidine', '105331-00-8']	259.091669	-3.447129999999999	both	mcebio	pluskal_mce_1D2_P8_id
YXFNPRHZMOGREC-UHFFFAOYSA-N	YXFNPRHZMOGREC	Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O	Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O	AZD7687	['AZD7687', '1166827-44-6', 'AZD-7687', 'AZD 7687', '6QTJ9P2NYT', 'UNII-6QTJ9P2NYT', 'CHEMBL2178944', 'CHEMBL2178953', '{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid', '2-((1s,4s)-4-(4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl)cyclohexyl)acetic acid', '2-(4-(4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl)cyclohexyl)acetic acid', '2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid', 'GTPL7827', 'SCHEMBL2252415', 'SCHEMBL2252417', 'SCHEMBL2255196', 'SCHEMBL5532381', 'CHEMBL4297354', 'DTXSID60655297', 'AZD 7687 [WHO-DD]', 'YXFNPRHZMOGREC-SHTZXODSSA-N', 'GLXC-26148', 'BDBM50399684', 'BDBM50399710', 'AKOS030526281', 'CS-1026', 'DB14949', 'NCGC00378858-01', 'HY-15497', 'MS-25885', 'F84876', 'A926420', 'Q27074787', '{trans-4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid', 'trans-{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid', 'TRANS-4-(4-(6-(AMINOCARBONYL)-3,5-DIMETHYL-2-PYRAZINYL)PHENYL)CYCLOHEXANEACETIC ACID', 'AZD 7687;AZD-7687', 'A15012', 'AZD7687', 'AZD7687', '1166827-44-6']	367.189592	3.00898	both	mcebio	pluskal_mce_1D2_P8_id
MVWNPZYLNLATCH-UHFFFAOYSA-N	MVWNPZYLNLATCH	COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1	COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1	388592-44-7	['388592-44-7', 'CK-869', 'CK 869', '2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one', '2-(3-Bromophenyl)-3-(2,4-dimethoxyphenyl)-4-thiazolidinone', 'CK-0157869', '2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)thiazolidin-4-one', 'CK869', 'ChemDivAM_000348', 'ChemDiv1_012738', 'CHEMBL3261538', 'SCHEMBL19399667', 'HMS623C22', 'BCP29868', 'EX-A2784', 'CCG-33400', 's6954', 'AKOS002089815', 'AKOS021653521', 'CK-869?', 'AC-35688', 'BS-17180', 'HY-16927', 'CS-0012974', 'EU-0093645', 'D80737', '2-(3-Bromophenyl)-3-(2,4-dimethoxyphenyl)-4-', 'SR-01000553731', 'SR-01000553731-1', 'CK 869; CK869; CK-0157869; CK 0157869; CK0157869', '388592-44-7', 'CK-869', '388592-44-7']	393.003426	2.8847600000000018	positive	mcebio	pluskal_mce_1D2_P8_id
LZWZPGLVHLSWQX-XMMPIXPASA-N	LZWZPGLVHLSWQX	CCCC(N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C	CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C	Veledimex	"['Veledimex', '1093130-72-3', 'INXN-1001', 'RG-115932', 'ASU841TV0X', ""N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide"", 'Benzoic acid, 2-ethyl-3-methoxy-, 2-(3,5-dimethylbenzoyl)-2-((1R)-1-(1,1-dimethylethyl)butyl)hydrazide', 'Veledimex [USAN:INN]', 'UNII-ASU841TV0X', 'VELEDIMEX [INN]', 'Veledimex (USAN/INN)', 'VELEDIMEX [USAN]', 'VELEDIMEX [WHO-DD]', 'SCHEMBL2582702', 'CHEMBL3039523', 'DTXSID00148875', 'LZWZPGLVHLSWQX-XMMPIXPASA-N', 'Benzoic acid, 2-ethyl-3-methoxy-, 2-(3,5-dimethylbenzoyl)-2-[(1R)-1-(1,1-dimethylethyl)butyl]hydrazide', 'AKOS040740527', 'DB12170', 'AS-84226', 'HY-16785', 'NS00073134', 'D10678', 'G14572', 'Q27274109', ""(r)-3,5-dimethyl-benzoic acid n-(1-tert-butyl-butyl)-n'-(2-ethyl-3-methoxy-benzoyl)-hydrazide"", 'INXN-1001; RG-115932', 'Veledimex', 'Veledimex', '1093130-72-3']"	438.288243	5.1404800000000055	both	mcebio	pluskal_mce_1D2_P8_id
SEQMOATXHAQCSW-UTSGNWPNSA-N	SEQMOATXHAQCSW	CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3cc(C(F)(F)F)ccc3)[n+](C)c3ccccc32)C1	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2cc(C(F)(F)F)ccc2)[n+](C)c2ccccc21	CHEMBL4803554	['CHEMBL4803554', 'SCHEMBL18968624', '2101317-21-7', 'S-Gboxin', '3-(2-(((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl)oxy)-2-oxoethyl)-1-methyl-2-(3-(trifluoromethyl)phenyl)-1H-benzo[d]imidazol-3-ium iodide', '2101317-21-7 (iodide)', 'CHEMBL4787699', 'BJD31721', 'EX-A2979', 'AKOS037649109', 'AC-36866', 'BS-16592', 'HY-111652', 'CS-0089218', 'D80919', 'A936428', '[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-3-ium-1-yl]acetate;iodide', 'CHEMBL4803554', 'S-Gboxin', '2101317-21-7']	473.241039	5.292450000000005	positive	mcebio	pluskal_mce_1D2_P8_id
MNAYBFFSFQRSIT-UHFFFAOYSA-N	MNAYBFFSFQRSIT	O=C(NO)c1ccc(CN2CCCc3c2ccc(Cl)c3)cc1	O=C(NO)c1ccc(CN2CCCc3c2ccc(Cl)c3)cc1	SW-100	['SW-100', '2126744-35-0', '4-((6-chloro-3,4-dihydroquinolin-1(2H)-yl)methyl)-N-hydroxybenzamide', '43U5GL7ZCP', 'SW100', '4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]-N-hydroxybenzamide', '4-((6-Chloro-3,4-dihydro-1(2H)-quinolinyl)methyl)-N-hydroxybenzamide', '4-[[6-Chloro-3,4-dihydroquinolin-1(2H)-yl]methyl]-N-hydroxybenzamide', 'Benzamide, 4-((6-chloro-3,4-dihydro-1(2H)-quinolinyl)methyl)-N-hydroxy-', 'UNII-43U5GL7ZCP', 'CHEMBL4536605', 'SCHEMBL19260278', 'US10456394, Example 2', 'BDBM417049', 'BKD74435', 'EX-A3694', 'MFCD32067911', 'AKOS040742663', 'MS-24672', 'SY293689', 'HY-115475', 'CS-0087024', 'G16764', 'SW-100', 'SW-100', '2126744-35-0']	316.097855	2.8670600000000013	both	mcebio	pluskal_mce_1D2_P8_id
BSOBGTYXYGHUTD-UHFFFAOYSA-N	BSOBGTYXYGHUTD	c1cc(C2Nc3ccccc3-n3cccc23)cnc1	c1cc(C2Nc3ccccc3-n3cccc23)cnc1	358721-70-7	['358721-70-7', 'UBCS039', '4-(Pyridin-3-yl)-4,5-dihydropyrrolo[1,2-a]quinoxaline', '4-Pyridin-3-yl-4,5-dihydro-pyrrolo[1,2-a]quinoxaline', 'CHEMBL4636092', '3-{4H,5H-pyrrolo[1,2-a]quinoxalin-4-yl}pyridine', '4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline', 'Maybridge4_000508', 'Oprea1_664632', 'HMS1522H02', 'EX-A4557', 'BDBM50540048', 's8909', 'AKOS037649114', 'CCG-243604', 'IDI1_031090', 'NCGC00177504-01', 'BS-16618', 'HY-115453', 'CS-0086992', 'D81160', 'BRD-A01884002-001-01-9', 'MFCD00206184', '4-(3-pyridyl)-4,5-dihydropyrrolo[1,2-a]quinoxaline', '358721-70-7', 'UBCS039', '358721-70-7']	247.110947	2.707160000000001	missing	mcebio	pluskal_mce_1D2_P8_id
LJWMTSMUQJNHOC-UHFFFAOYSA-N	LJWMTSMUQJNHOC	OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21	OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21	DC_05	['DC_05', '890643-16-0', 'DC-05', '1-((2-(1H-Indol-3-yl)ethyl)amino)-3-(9H-carbazol-9-yl)-propan-2-ol', 'CHEMBL3358015', 'BDBM50031317', 'DC-05?', 'AKOS002242638', 'AKOS016316322', 'NCGC00402253-02', 'AS-16448', 'CID 16451230', 'DC_05, >=98% (HPLC)', 'HY-12746', 'F81809', 'A900564', '1-carbazol-9-yl-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol', '1-(CARBAZOL-9-YL)-3-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}PROPAN-2-OL', '1-(9H-Carbazole-9-yl)-3-[[2-(1H-indole-3-yl)ethyl]amino]-2-propanol', 'DC_05', 'DC-05', '890643-16-0']	383.199762	3.129030000000001	both	mcebio	pluskal_mce_1D2_P8_id
YQSIDWSTCJNDPD-UHFFFAOYSA-O	YQSIDWSTCJNDPD	CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1	CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1	nile blue(1+)	['nile blue(1+)', 'Nile blue', 'nile blue cation', 'CHEMBL1185333', 'SCHEMBL12166418', 'SCHEMBL12925197', 'CHEBI:52168', 'DTXSID90862912', 'NSC34914', 'NSC-34914', 'NS00017430', '5-Amino-N,N-diethyl-9H-benzo[a]phenoxazin-9-iminium', 'Q27123283', '5-amino-9-(diethylamino)-6a,12a-dihydrobenzo[a]phenoxazin-7-ium', '5-Amino-9-(diethylamino)benzo[a]phenoxazine-7-ium', '7-(Diethylamino)-1,2-[1,3]butadieno-3H-phenoxazine-3-ylideneiminium', '3625-57-8', 'Nile Blue A (sulfate)', 'Nile Blue sulfate', 'Nile Blue A', 'Nile Blue A sulfate', 'Benzo[a]phenoxazin-7-ium, 5-amino-9-(diethylamino)-, sulfate (2:1)', '(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium;sulfate', 'Bis(5-amino-9-(diethylamino)benzo(a)phenoxazin-7-ium) sulphate', 'Bis[5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium] sulphate', 'BENZO(a)PHENOXAZIN-7-IUM, 5-AMINO-9-(DIETHYLAMINO)-, SULFATE (2:1)', 'EINECS 222-832-5', 'NSC 3250', 'NSC 34914', 'NileBlueAsulfate', 'MFCD00064529', 'Nile Blue A Solution', '5H-Benzo(a)phenazoxazine, 9-(diethylamino)-5-imino-, sulfate (2:1)', 'SCHEMBL4051129', '[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]azanium sulfate', 'AMY22401', 'Nile Blue A, Dye content >=75 %', 'AKOS024370855', 'AKOS027251080', 'F85549', 'A874391', 'Nile Blue A, certified by the Biological Stain Commission', 'Nile blue (sulfate)', 'nile blue(1+)', 'Nile Blue A (sulfate)', '3625-57-8']	318.160089	2.7624200000000005	positive	mcebio	pluskal_mce_1D2_P8_id
TZRXNWCLKYWDNH-UHFFFAOYSA-N	TZRXNWCLKYWDNH	N=C(N)c1ccc(Nc2ccc(-c3cc4c(cc(C(=N)N)cc4)[nH]3)cc2)cc1	N=C(N)c1ccc(Nc2ccc(-c3cc4c(cc(C(=N)N)cc4)[nH]3)cc2)cc1	Synucleozid	['Synucleozid', '502139-01-7', 'CHEMBL4648477', '2-[4-(4-carbamimidoylanilino)phenyl]-1H-indole-6-carboximidamide', 'NSC 377363 (hydrochloride)', 'Synucleozid dihydrochloride?', 'SCHEMBL19453003', 'EX-A8538', 'BDBM50550091', 'AKOS040739554', 'AC-36938', 'HY-135902', 'CS-0116184', '2-(4-((4-carbamimidoylphenyl)amino)phenyl)-1H-indole-6-carboximidamide', 'NSC 377363', 'Synucleozid (hydrochloride)', '2741856-68-6', 'NSC 377363 hydrochloride', 'SYNUCLEOZID HYDROCHLORIDE', 'NSC377363', 'HY-135902A', 'NSC-377363', 'MS-26925', 'CS-0119421', 'F82662', 'Synucleozid hydrochloride (502139-01-7 free base)', 'Synucleozid', 'Synucleozid (hydrochloride)', None]	368.174945	2.4675600000000006	missing	mcebio	pluskal_mce_1D2_P9_id
SGTCGCCQZOUMJJ-YMILTQATSA-N	SGTCGCCQZOUMJJ	COc1c(OC2OC(CO)C(O)C(O)C2O)cc2oc(=O)ccc2c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(=O)ccc2c1	Scopolin	['Scopolin', '531-44-2', 'Scopoloside', 'Murrayin', 'Scopoletin 7-glucoside', 'Scopoletin 7-O-Glucoside', 'UNII-1Y49270PY8', 'CHEBI:16065', '7beta-D-Glucopyranosyloxy-6-methoxycumarin', '1Y49270PY8', 'NSC 404560', 'CHEMBL225024', 'NSC-404560', '6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside', '2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6-methoxy-', 'scopoletin glucoside', '6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one', 'SCOPOLIN [MI]', '2H-1-Benzopyran-2-one, 7-(.beta.-D-glucopyranosyloxy)-6-methoxy-', 'SCHEMBL1674804', 'DTXSID20967621', 'HY-N0341', 'BDBM50428428', 'MFCD02259444', 's3262', 'AKOS032962035', '7-O-beta-GLUCOPYRANOSYLSCOPOLETIN', 'AC-34148', 'MS-25509', '1ST159035', '7-O-.BETA.-GLUCOPYRANOSYLSCOPOLETIN', 'SCOPOLETIN 7-O-beta-D-GLUCOPYRANOSIDE', 'CS-0008900', '6-METHOXYCOUMARIN 7-O-beta-D-GLUCOSIDE', 'C01527', 'SCOPOLETIN 7-O-.BETA.-D-GLUCOPYRANOSIDE', '6-METHOXYCOUMARIN 7-O-.BETA.-D-GLUCOSIDE', '6-METHOXY-7-(beta-D-GLUCOPYRANOSYLOXY)COUMARIN', '7-(beta-D-GLUCOPYRANOSYLOXY)-6-METHOXYCOUMARIN', 'Q15426984', '6-METHOXY-7-(.BETA.-D-GLUCOPYRANOSYLOXY)COUMARIN', '7-(.BETA.-D-GLUCOPYRANOSYLOXY)-6-METHOXYCOUMARIN', '7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one', 'FT-0688307', 'Scopolin', 'Scopolin', '531-44-2']	354.095082	-1.473049999999999	negative	mcebio	pluskal_mce_1D2_P9_id
GKWPCEFFIHSJOE-UHFFFAOYSA-N	GKWPCEFFIHSJOE	CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1	CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1	Laquinimod	['Laquinimod', '248281-84-7', '5-CHLORO-N-ETHYL-4-HYDROXY-1-METHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE', 'ABR-215062', 'ABR 215062', 'Laquinimod [INN]', 'CIVENTICHEM CV-4057', 'ABR215062', 'TV-5600 FREE ACID', '908SY76S4G', 'ABR-215062 FREE ACID', '5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide', '3-Quinolinecarboxamide, 5-chloro-N-ethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-N-phenyl-', 'N-Ethyl-N-phenyl-1,2-dihydro-4-hydroxy-5-chloro-1-methyl-2-oxoquinoline-3-carboxamide', 'SMR004701305', 'Laquinimod (ABR-215062)', 'Lanquinimod', 'UNII-908SY76S4G', 'LAQUINIMOD [MI]', 'LAQUINIMOD [WHO-DD]', 'Laquinimod,ABR-215062', 'SCHEMBL39440', 'SCHEMBL39441', 'MLS006010210', 'MLS006010286', 'CHEMBL66092', 'GTPL7639', 'ABR-215062 (Laquinimod)', 'AMY6804', 'DTXSID30179536', 'EX-A079', 'Laquinimod pound notABR215062', 'CHEBI:134738', 'GKWPCEFFIHSJOE-UHFFFAOYSA-N', 'HMS3656N08', 'BCP04521', 'MFCD08689859', 's2787', 'AKOS005146322', 'AKOS025395670', 'BCP9000840', 'CCG-268120', 'CS-0839', 'DB06685', 'PB32648', '5-Chloro-N-Et-4-hydroxy-1-methyl-2-oxo-N-Ph-1,2-dihydroquinoline-3-carboxamide', 'N-Ethyl-N-phenyl-5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide', 'NCGC00346701-01', 'NCGC00346701-07', 'BS-16743', 'HY-13010', 'LAQUINIMOD,5-CHLORO-4-HYDROXY-1-METHYL-2-OXO-1,2-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID ETHYL-PHENYL-AMIDE', 'BCP0726000056', 'NS00073179', 'SW220142-1', 'J-521632', 'Q3487584', '5-Chloro-4-hydroxy-1-methyl-2-oxo-N-ethyl-N-phenyl-1,2-dihydroquinoline-3-carboxamide', 'N-Ethyl-N-phenyl-5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide', '5-Chloro-4-hydroxy-1-methyl-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid ethyl-phenyl-amide', 'FT-0698088', 'Laquinimod', 'Laquinimod', '248281-84-7']	356.09277	3.1379400000000013	negative	mcebio	pluskal_mce_1D2_P9_id
CSWHYHPUEDNIQY-UHFFFAOYSA-N	CSWHYHPUEDNIQY	COc1ccc(C(=O)N2c3ccccc3Sc3c2cc(Cl)cc3)cc1	COc1ccc(C(=O)N2c3ccccc3Sc3c2cc(Cl)cc3)cc1	Tubulin inhibitor 6	['Tubulin inhibitor 6', '105925-39-1', 'iHAP1', '2-chloro-10-(4-methoxybenzoyl)-10H-phenothiazine', '(2-Chloro-10H-phenothiazin-10-yl)(4-methoxyphenyl)methanone', 'CHEMBL1801816', '(2-chlorophenothiazin-10-yl)-(4-methoxyphenyl)methanone', 'Oprea1_789892', 'SCHEMBL22147462', 'CUN25391', 'EX-A4126', 'BDBM50483987', 's9695', 'AKOS001020463', 'BS-46458', 'HY-136121', '2-chloro-10-(4-methoxybenzoyl)phenothiazine', 'CS-0119638', 'E75426', 'EN300-6486380', 'Z56843374', 'Tubulin inhibitor 6', 'Tubulin inhibitor 6', '105925-39-1']	367.043377	4.297340000000003	positive	mcebio	pluskal_mce_1D2_P9_id
CULUKMPMGVXCEI-VHSXEESVSA-N	CULUKMPMGVXCEI	CN1CC2CC(C1)c1cccc(=O)n1C2	CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	N-Methylcytisine	['N-Methylcytisine', '486-86-2', 'Caulophylline', '12-Methylcytisine', 'Caulophyllin', '(-)-N-methylcytisine', 'TT0MW69NCI', 'Methylcytisine', 'CYTISINE, 12-METHYL-', 'CHEMBL1085045', '1,5-Methano-8H-pyrido(1,2a)(1,5)diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R)-', '(1R,5S)-3-Methyl-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one', 'CYTISINE, N-METHYL-', 'UNII-TT0MW69NCI', '3-Methylcytisine', '(1R)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one', 'EINECS 207-643-8', 'N pound-Methylcytisine', 'BRN 0012448', 'METHYLCYTISINE [MI]', 'N-Methylcytisine, AldrichCPR', '5-24-02-00538 (Beilstein Handbook Reference)', 'SCHEMBL564472', 'DTXSID80876866', '1,5-METHANO-8H-PYRIDO(1,2-A)(1,5)DIAZOCIN-8-ONE, 1,2,3,4,5,6-HEXAHYDRO-3-METHYL-, (1R,5S)-', 'HY-N0443', 'BDBM50482164', 'MFCD00211091', 'N-Methylcytisine, >=98% (HPLC)', 'NSC 34656', 'AKOS000276920', 'AC-34329', 'AS-77797', 'CS-0008977', '(1R,9S)-11-METHYL-7,11-DIAZATRICYCLO[7.3.1.0(2),?]TRIDECA-2,4-DIEN-6-ONE', 'FT-0671641', 'N-Methylcytisine', 'N-Methylcytisine', '486-86-2']	204.126263	1.74238	positive	mcebio	pluskal_mce_1D2_P9_id
OECUWHDVQIITIS-UHFFFAOYSA-N	OECUWHDVQIITIS	c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1	c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1	831234-13-0	['831234-13-0', 'AC1903', '1-benzyl-N-[(furan-2-yl)methyl]-1H-1,3-benzodiazol-2-amine', '1-benzyl-N-(furan-2-ylmethyl)-1H-benzimidazol-2-amine', '1-benzyl-N-(furan-2-ylmethyl)benzimidazol-2-amine', 'MLS000084083', '1-benzyl-N-(2-furylmethyl)-1H-benzimidazol-2-amine', '1-Benzyl-N-(furan-2-ylmethyl)-1H-benzo[d]imidazol-2-amine', 'SMR000048469', 'cid_667146', 'CHEMBL1345058', 'SCHEMBL22619593', 'BDBM49021', 'GTPL10290', 'HMS1619G06', 'HMS2402F06', 'EX-A4021', 'MFCD06609959', 'STK227878', 'AKOS001721256', 'CCG-121622', 'AC-36459', 'AS-76158', 'HY-122051', 'CS-0081483', 'VU0217898-5', '(1-benzylbenzimidazol-2-yl)-(2-furfuryl)amine', 'D95158', 'EN300-1696718', 'SR-01000295637', 'SR-01000295637-1', 'Z57299010', 'N-(2-furanylmethyl)-1-(phenylmethyl)-2-benzimidazolamine', 'N-(furan-2-ylmethyl)-1-(phenylmethyl)benzimidazol-2-amine', '1-BENZYL-N-(FURAN-2-YLMETHYL)-1,3-BENZODIAZOL-2-AMINE', 'N-(1-BENZYL-1H-1,3-BENZIMIDAZOL-2-YL)-N-(2-FURYLMETHYL)AMINE', 'AC 1903', 'N-(2-Furanylmethyl)-1-(phenylmethyl)-1H-benzimidazol-2-amine', '831234-13-0', 'AC1903', '831234-13-0']	303.137162	3.3712500000000016	positive	mcebio	pluskal_mce_1D2_P9_id
UKTAZPQNNNJVKR-AKJUYKBHSA-N	UKTAZPQNNNJVKR	O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12	O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12	dolasetron	['dolasetron', '115956-12-2', '1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer', 'MDL-73147', 'Anzemet Cinv', 'DOLASETRON [INN]', '82WI2L7Q6E', 'DOLASETRON [MI]', 'DOLASETRON [HSDB]', 'DOLASETRON [VANDF]', 'DOLASETRON [WHO-DD]', 'SCHEMBL42063', 'SCHEMBL42064', 'BIDD:GT0287', 'CHEMBL2368925', 'DTXSID4048276', 'SCHEMBL24914047', 'CHEBI:94561', 'UKTAZPQNNNJVKR-KJGYPYNMSA-N', 'HMS3886C21', 'HY-B0750', 'LSM-5418', 'BDBM50451546', 's5326', 'AKOS022184758', 'AKOS025404537', 'AKOS037515834', 'CCG-267749', 'CS-3747', 'DB00757', 'NCGC00181048-08', 'AS-74586', 'D5820', '115956-13-3', 'C71510', 'AB00698337-03', 'EN300-27034771', 'SR-05000001488', 'Q-101000', 'Q1829318', 'SR-05000001488-1', 'BRD-K28029915-001-02-2', 'Q27166396', '(1s,3R,5r,7S)-10-oxo-8-azatricyclo[5.3.1.0,3,8]undecan-5-yl 1H-indole-3-carboxylate', '(1s,3R,5s,7S)-10-oxo-8-azatricyclo[5.3.1.0(3),?]undecan-5-yl 1H-indole-3-carboxylate', '(2R,6R,8R,9aS)-3-oxooctahydro-2H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate', '[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate', 'rel-(5s,6R,8r,9aS)-3-Oxooctahydro-1H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate', '(2,6,8,9a)-octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl-1Hindole-3-carboxylate monomethanesulfonate, monohydrate', '1H-INDOLE-3-CARBOXYLIC ACID, OCTAHYDRO-3-OXO-2,6-METHANO-2H-QUINOLIZIN-8-YL ESTER, (2.ALPHA.,6.ALPHA.,8.ALPHA.,9A.BETA.)-', 'indole-3-carboxylic acid, ester with (8R)-hexahydro-8-hydroxy-2,6-methano-2H-quinolizin-3(4H)-one', '(2alpha,6alpha,8alpha,9abeta)-octahydro-3-oxo-2,6-methano-2h-quinolizin-8-yl-1h-indole-3-carboxylate', '139014-62-3', '878143-33-0', 'Dolasetron (Mesylate hydrate)', 'Dolasetron mesylate hydrate', 'DOLASETRON MESYLATE', 'Dalasetron Mesylate Hydrate', 'Dalasetron (Mesylate hydrate)', 'Dolasetron mesilate', 'DOLASETRON MESYLATE MONOHYDRATE', 'Anzemet', 'MDL-73147EF', 'Dolasetron (Mesylate)', 'Dolasetron methanesulfonate', 'Dolasetron mesylate anhydrous', 'methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate', 'NCGC00181048-01', 'dolasetron mesilate monohydrate', 'Anemet', 'Dolasetronmesylate', 'SCHEMBL1237588', 'CHEMBL2368924', 'HY-B0750B', 'HMS3714B12', 'MFCD01718979', 'CCG-220885', 'CCG-222446', 'CS-3746', 'AS-13228', 'D71051', 'A854565', 'A916136', 'Dolasetron mesylate hydrate, >=98% (HPLC), powder', '(2R,5R,6S,8R,9aS)-3-oxooctahydro-2H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate methanesulfonate', 'rel-(5s,6R,8r,9aS)-3-Oxooctahydro-1H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate methanesulfonate hydrate', 'MDL-73147EF (hydrate)', 'dolasetron', 'Dolasetron (Mesylate hydrate)', '878143-33-0']	324.147393	2.03587	both	mcebio	pluskal_mce_1D2_P9_id
IUWKNLFTJBHTSD-AANPDWTMSA-N	IUWKNLFTJBHTSD	CCCOc1cc2c(cc1)C1CCC3(C)C(OC)CCC3C1CC2	CCCOc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@@H](OC)CC[C@H]3[C@@H]1CC2	Promestriene	['Promestriene', '39219-28-8', '3-Propoxy-17beta-methoxy-1,3,5(10)-estratriene', 'Promestriano', 'Colpotrophine', 'GXM4PER6WZ', 'Promestrienum', 'Promestriene (INN)', 'Estra-1,3,5(10)-triene, 17-methoxy-3-propoxy-, (17b)-', 'PROMESTRIENE [INN]', '3-propyl ethyl', '17B-methyl estradiol', 'UNII-GXM4PER6WZ', 'C22H32O2', 'Promestriene [INN:DCF]', 'Promestrienum [INN-Latin]', 'Promestriano [INN-Spanish]', 'EINECS 254-361-6', 'Colpotrophine (TN)', 'PROMESTRIENE [MART.]', 'PROMESTRIENE [WHO-DD]', 'SCHEMBL5188890', 'CHEMBL2105394', 'CHEBI:135402', 'BCP05212', 'MFCD00867247', 's3657', 'AKOS015895176', 'CCG-267796', 'AS-69299', 'HY-108293', 'CS-0028159', 'C90471', 'D07221', '3-Propoxy-17-methoxyestra-1,3,5(10)-triene', '17beta-Methoxy-3-propoxyestra-1,3,5(10)-triene', '(1S,3aS,3bR,9bS,11aS)-1-methoxy-11a-methyl-7-propoxy-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene', '(8R,9S,13S,14S,17S)-17-methoxy-13-methyl-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene', 'Promestriene', 'Promestriene', '39219-28-8']	328.24023	4.774670000000005	missing	mcebio	pluskal_mce_1D2_P9_id
UIEATEWHFDRYRU-UHFFFAOYSA-N	UIEATEWHFDRYRU	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	bepridil	['bepridil', '64706-54-3', 'Bepadin', 'N-Benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)aniline', 'C24H34N2O', 'N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline', 'Bepridil free base', 'Bepridil (INN)', 'CHEBI:3061', 'DTXSID3022663', '755BO701MA', 'N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline', '64706-54-3 (free base)', 'NCGC00015155-03', 'BEPRIDIL [INN]', 'N-Benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]aniline hydrochloride', 'DTXCID402663', 'Org 5730', 'Bepadin (TN)', '(+/-)-Bepridil;Org 5730; dl-Bepridil', 'CAS-64706-54-3', 'Bepridil [INN:BAN]', 'UNII-755BO701MA', 'beta-((2-Methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-1-pyrrolidineethanamine', 'Spectrum_001745', 'Bepridil hydrochloride monohydrate/bepridil', 'BEPRIDIL [MI]', 'BEPRIDIL [VANDF]', 'Prestwick0_000368', 'Prestwick1_000368', 'Prestwick2_000368', 'Prestwick3_000368', 'Spectrum2_000901', 'Spectrum3_000747', 'Spectrum4_000797', 'Spectrum5_000978', 'BEPRIDIL [WHO-DD]', '1-Pyrrolidineethanamine, beta-((2-methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-', 'CHEMBL1008', 'Lopac0_000222', 'SCHEMBL34412', 'BSPBio_000495', 'BSPBio_001301', 'BSPBio_002334', 'KBioGR_000021', 'KBioGR_001274', 'KBioSS_000021', 'KBioSS_002225', 'cid_50088', 'DivK1c_000110', 'SPBio_000742', 'SPBio_002416', 'BPBio1_000545', 'GTPL2337', 'BCBcMAP01_000130', 'BDBM78577', 'KBio1_000110', 'KBio2_000021', 'KBio2_002225', 'KBio2_002589', 'KBio2_004793', 'KBio2_005157', 'KBio2_007361', 'KBio3_000041', 'KBio3_000042', 'KBio3_001554', 'NINDS_000110', 'Bio1_000388', 'Bio1_000877', 'Bio1_001366', 'Bio2_000021', 'Bio2_000501', 'HMS1361B03', 'HMS1791B03', 'HMS1989B03', 'HMS2089C05', 'Tox21 110089', 'Tox21_110089', 'HSCI1_000377', 'MFCD00868313', '()-Bepridil;Org 5730; dl-Bepridil', 'AKOS015962267', 'N-{3-[(2-methylpropyl)oxy]-2-pyrrolidin-1-ylpropyl}-N-(phenylmethyl)aniline', 'Tox21_110089_1', 'CCG-204317', 'DB01244', 'SDCCGSBI-0050210.P003', 'IDI1_000110', 'IDI1_033771', 'NCGC00015155-02', 'NCGC00015155-04', 'NCGC00015155-05', 'NCGC00015155-06', 'NCGC00015155-07', 'NCGC00015155-08', 'NCGC00015155-11', 'NCGC00015155-13', 'NCGC00015155-19', 'NCGC00162097-01', 'NCGC00162097-02', 'NCGC00162097-03', 'NCGC00162097-04', '864868-68-8', 'AC-16059', 'HY-16952', 'AB00053643', 'CS-0013008', 'NS00002270', 'C06847', 'D07520', 'AB00053643-14', 'AB00053643_15', 'EN300-22786142', 'Q4890934', 'BRD-A91008255-001-02-8', 'BRD-A91008255-003-16-4', 'N-benzyl-N-(3-isobutoxy-2-pyrrolidin-1-yl-propyl)aniline', 'benzyl-(3-isobutoxy-2-pyrrolidino-propyl)-phenyl-amine;hydrochloride', '1-(2-(N-BENZYLANILINO)-1-(ISOBUTOXYMETHYL)ETHYL)-PYRROLIDINE', 'N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-N-(phenylmethyl)aniline', 'N-[3-(2-methylpropoxy)-2-(1-pyrrolidinyl)propyl]-N-(phenylmethyl)aniline;hydrochloride', 'N-[3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline;hydrochloride', '1-PYRROLIDENEETHANAMINE, .BETA.-((2-METHYLPROPOXY)METHYL)-N-PHENYL-N-(PHENYLMETHYL)-', '1-Pyrrolidineethanamine, .beta.-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-, monohydrochloride', 'DB-054717', 'FT-0630749', '(betaS)-beta-(Isobutoxymethyl)-N-phenyl-N-benzyl-1-pyrrolidineethanamine', '74764-40-2', 'Bepridil (hydrochloride hydrate)', 'Vascor', 'Cordium', 'Bepridil hydrochloride monohydrate', 'Unicordium', 'Bepridil hydrochloride hydrate', 'Bepridil hydrochloride [USAN]', 'CERM-1978', '4W2P15D93M', 'NSC-758390', 'Angopril', '1-(2-(N-Benzylanilino)-1-(isobutoxymethyl)ethyl)-pyrrolidine monohydrochloride monohydrate', 'N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline;hydrate;hydrochloride', 'Bepridil hydrochloride (USAN)', 'Bepridil hydrochloride hydrate (JAN)', 'CHEBI:52715', 'BEPRIDIL HYDROCHLORIDE HYDRATE [JAN]', 'Bepricor', 'UNII-4W2P15D93M', '1-[2-(N-Benzylanilino)-1-(isobutoxymethyl)ethyl]-pyrrolidine monohydrochloride monohydrate', 'Bepridil hydrochloride [USAN:JAN]', 'Vascor (TN)', 'Bepridil HCl hydrate', '3-Isobutoxy-2-pyrrolidino-N-phenyl-N-benzylpropylamine hydrochloride hydrate', 'SCHEMBL40955', 'Org-5730', 'CHEMBL1200382', 'DTXSID5040176', 'HY-16952A', 's9566', 'BEPRIDIL HYDROCHLORIDE [VANDF]', 'AKOS024408879', 'BEPRIDIL HYDROCHLORIDE [MART.]', 'NSC 758390', '1-Pyrrolideneethanamine, beta-((2-methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-, monohydrochloride, monohydrate', 'MS-27391', 'BEPRIDIL HYDROCHLORIDE [ORANGE BOOK]', 'CS-0013009', 'FT-0699871', 'BEPRIDIL HYDROCHLORIDE MONOHYDRATE [MI]', 'D00631', 'BEPRIDIL HYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'Q27104797', 'N-Benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)aniline hydrochloride hydrate', 'N-Benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)anilinehydrochloridehydrate', '1-PYRROLIDENEETHANAMINE, .BETA.-((2-METHYLPROPOXY)METHYL)-N-PHENYL-N-(PHENYLMETHYL)-, MONOHYDROCHLORIDE, MONOHYDRATE', '(±)-Bepridil (hydrochloride hydrate); Org 5730 (hydrochloride hydrate)', 'bepridil', 'Bepridil (hydrochloride hydrate)', '74764-40-2']	366.267114	4.394880000000004	positive	mcebio	pluskal_mce_1D2_P9_id
XGEYXJDOVMEJNG-HTFDPZBKSA-N	XGEYXJDOVMEJNG	O=C(C=Cc1cc(O)c(O)cc1)c1c(O)c(O)c(OC2OC(CO)C(O)C(O)C2O)cc1	O=C(/C=C/c1cc(O)c(O)cc1)c1c(O)c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Marein	"['Marein', '535-96-6', ""Okanin-4'-O-glucoside"", 'CHEMBL490510', 'CY787E65J4', '(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one', '2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-(beta-D-glucopyranosyloxy)-2,3-dihydroxyphenyl)-, (E)-', '(E)-3-(3,4-Dihydroxyphenyl)-1-(4-(beta-D-glucopyranosyloxy)-2,3-dihydroxyphenyl)-2-propen-1-one', 'Marein with hplc', 'EINECS 208-623-1', 'SCHEMBL620953', 'UNII-CY787E65J4', 'CHEBI:179868', 'DTXSID601029273', 'HY-N7676', 'BDBM50250286', 'MFCD00017496', 'AKOS040760542', 'CCG-208403', 'NCGC00163591-01', 'MS-28160', 'CS-0135183', 'NS00043567', ""OKANIN 4'-O-.BETA.-D-GLUCOPYRANOSIDE"", 'D85182', 'SR-05000002270', 'SR-05000002270-2', 'Q15426199', ""CHALCONE, 2',3,3',4,4'-PENTAHYDROXY-, 4'-.BETA.-D-GLUCOPYRANOSIDE"", '(2E)-3-(3,4-DIHYDROXYPHENYL)-1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDROXYPHENYL)-2-PROPEN-1-ONE', '(E)-1-(2,3-Dihydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one', '(E)-1-(2,3-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one', '2-PROPEN-1-ONE, 3-(3,4-DIHYDROXYPHENYL)-1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDROXYPHENYL)-', '2-PROPEN-1-ONE, 3-(3,4-DIHYDROXYPHENYL)-1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDROXYPHENYL)-, (E)-', '3-(3,4-DIHYDROXYPHENYL)-1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDROXYPHENYL)-2-PROPEN-1-ONE', 'J3.585.377D', '1-[4-(beta-D-Glucopyranosyloxy)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)-2-propene-1-one', 'Marein', 'Marein', '535-96-6']"	450.116212	-2.8376699999999992	negative	mcebio	pluskal_mce_1D2_P9_id
HTIKWNNIPGXLGM-YLINKJIISA-N	HTIKWNNIPGXLGM	C=CC[N+]1(C2CC3C4CCC5CC(OC(C)=O)C(N6CCCCC6)CC5(C)C4CCC3(C)C2OC(=O)CC)CCCCC1	C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1	Rapacuronium	['Rapacuronium', '465499-11-0', 'Rapacuronium ion', 'UNII-GG1LBM463S', 'Rapacuronium cation', 'GG1LBM463S', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate', 'NCGC00183839-01', 'RAPACURONIUM [VANDF]', 'CHEMBL1201352', 'SCHEMBL16977930', 'DTXSID80861419', 'CHEBI:135845', 'DB04834', 'NS00069634', '1-ALLYL-1-(3.ALPHA.,17.BETA.-DIHYDROXY-2.BETA.-PIPERIDINO-5.ALPHA.-ANDROSTAN-16.BETA.-YL)PIPERIDINIUM, 3-ACETATE 17-PROPIONATE', 'ANDROSTANE-3,17-DIOL, 2-(1-PIPERIDINYL)-16-(1-(2-PROPENYL)-1-PIPERIDINIUMYL)-, 3-ACETATE 17-PROPANOATE, (2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-', '156137-99-4', 'Rapacuronium bromide', 'Raplon', 'Org 9487', 'Org-9487', '156137-99-4 (bromide)', '65Q4QDG4KC', 'DTXSID7048823', '1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-10,13-dimethyl-2-(piperidin-1-yl)-17-(propionyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpiperidin-1-ium bromide', 'Raplon (TN)', 'UNII-65Q4QDG4KC', 'Rapacuronium bromide [USAN:INN:BAN]', 'SCHEMBL41132', '1-(3alpha-Acetoxy-2beta-(1-piperidinyl)-17beta-(propionyloxy)-5alpha-androsta-16beta-yl)-1-allylpiperidinium bromide', 'CHEMBL1200549', 'DTXCID0028749', 'RAPACURONIUM BROMIDE [MI]', 'Rapacuronium bromide (USAN/INN)', 'RAPACURONIUM BROMIDE [INN]', 'RAPACURONIUM BROMIDE [USAN]', 'RAPACURONIUM BROMIDE [VANDF]', 'Tox21_113304', 'RAPACURONIUM BROMIDE [MART.]', 'RAPACURONIUM BROMIDE [WHO-DD]', 'CS-6564', '1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-piperidino-5alpha-androstan-16beta-yl)piperidinium bromide, 3-acetate 17-propionate', 'HY-16423', 'MS-31080', 'Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-(1-oxopropoxy)-2-(1-piperidinyl)androstan-16-yl)-1-(2-propenyl)-, bromide', 'RAPACURONIUM BROMIDE [ORANGE BOOK]', 'CAS-156137-99-4', 'D05703', 'Q3419354', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;bromide', '1-ALLYL-1-(3.ALPHA.,17.BETA.-DIHYDROXY-2.BETA.-PIPERIDINO-5.ALPHA.-ANDROSTAN-16.BETA.-YL)PIPERIDINIUM BROMIDE, 3-ACETATE 17-PROPIONATE', 'Rapacuronium', 'Rapacuronium bromide', '156137-99-4']	597.462585	6.912200000000008	positive	mcebio	pluskal_mce_1D2_P10_id
JKWQUMKCVDUICQ-UHFFFAOYSA-N	JKWQUMKCVDUICQ	NC(=O)c1ccccc1Nc1ccccc1	NC(=O)c1ccccc1Nc1ccccc1	2-(phenylamino)benzamide	['2-(phenylamino)benzamide', '2-Anilinobenzamide', '1211-19-4', 'Benzamide, 2-(phenylamino)-', 'SIRT-IN-3', 'Benzamide, o-anilino-', 'CHEMBL561194', 'BRN 0782669', 'Anilinobenzamide', 'NSC75183', '2-Phenylaminobenzamide', '2-phenylamino-benzamide', '3-14-00-00903 (Beilstein Handbook Reference)', 'SCHEMBL1318994', 'DTXSID50153151', 'JKWQUMKCVDUICQ-UHFFFAOYSA-N', 'KUC112561N', 'BAA21119', 'BENZAMIDE,2-(PHENYLAMINO)-', 'BDBM50297159', 'MFCD00476529', 'NSC 75183', 'NSC-75183', 'AKOS005279221', 'DS-8370', 'KSC-321-003', 'DS-009752', 'HY-133998', 'CS-0136357', 'C71744', 'EN300-7414302', 'BRD-K79647146-001-01-2', 'Z135897260', '2-(phenylamino)benzamide', 'SIRT-IN-3', '1211-19-4']	212.094963	1.71317	missing	mcebio	pluskal_mce_1D2_P10_id
MIKUYHXYGGJMLM-UUOKFMHZSA-N	MIKUYHXYGGJMLM	Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(=O)[nH]1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(=O)[nH]1	Crotonoside	['Crotonoside', '2-Hydroxyadenosine', '1818-71-9', 'Isoguanosine', 'Isoguanine riboside', 'Crotonosid', 'Adenosine, 1,2-dihydro-2-oxo-', 'Adenosine, 2,3-dihydro-2-oxo-', '6V7FTE1Z1V', 'CHEBI:3927', '1,2-Dihydro-2-oxoadenosine', '6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-2-one', '(2R,3R,4S,5R)-2-(6-Amino-2-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Isoguanosine (VAN)', 'Isoguanine, 9-beta-D-ribofuranosyl-', 'NSC 12161', 'Isoguanosine (7CI,8CI)', 'CCRIS 8240', 'NSC-12161', '6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one', 'Isoguanine, 9-.beta.-D-ribofuranosyl-', '9H-Purin-2-ol, 6-amino-9-beta-D-ribofuranosyl-', 'H5F', '2-Oxo-3-hydroadenosine', '2-Oxoado (isoguanosine)', 'UNII-6V7FTE1Z1V', 'SCHEMBL2773634', 'CHEMBL1688963', '9-(b-D-Ribofuranosyl)isoguanine', 'BDBM82031', 'Crotonoside, >=95% (HPLC)', 'MIKUYHXYGGJMLM-UUOKFMHZSA-N', 'HY-N0071', '2,3-DIHYDRO-2-OXOADENOSINE', 'MFCD04971989', 'PDSP1_000998', 'PDSP2_000982', 's9275', 'AKOS015969770', 'CCG-267276', '6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-2-one', 'AC-33996', 'AS-59704', 'BP-58626', 'CAS_1818-71-9', 'DB-006158', 'CS-0007114', 'NS00066984', 'C08432', 'F12745', 'Q27106249', '9H-PURIN-2-OL, 6-AMINO-9-.BETA.-D-RIBOFURANOSYL-(6C', '6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-2H-purin-2-one', '6-amino-9-((2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-3H-purin-2(9H)-one;9-?-D-Ribofuranosylisoguanine', '6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,9-dihydro-2H-purin-2-one', 'Crotonoside', 'Crotonoside', '1818-71-9']	283.091669	-2.5958399999999995	both	mcebio	pluskal_mce_1D2_P10_id
FDKXTQMXEQVLRF-ZHACJKMWSA-N	FDKXTQMXEQVLRF	CN(C)N=Nc1c(C(N)=O)[nH]cn1	CN(C)/N=N/c1c(C(N)=O)[nH]cn1	dacarbazine	['dacarbazine', 'DTIC', '4342-03-4', 'DTIC-Dome', 'Deticene', 'Biocarbazine R', 'Biocarbazine', 'Decarbazine', 'ICDMT', 'ICDT', 'Dacarbazinum', 'Dacarbasine', 'Dicarbazine', '5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide', '5-(3,3-Dimethyltriazeno)imidazole-4-carboxamide', 'NSC-45388', 'NSC45388', '(Dimethyltriazeno)imidazolecarboxamide', '5-(Dimethyltriazeno)imidazole-4-carboxamide', 'Di-me-triazenoimidazolecarboxamide', 'NCI-C04717', '4-(3,3-Dimethyl-1-triazeno)imidazole-5-carboxamide', '7GR28W0FJI', 'NSC 45388', 'DTIE', '1H-imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)-', '4-(5)-(3,3-Dimethyl-1-triazeno)imidazole-5(4)-carboxamide', '4-(Dimethyltriazeno)imidazole-5-carboxamide', 'NCI C04717', 'Dacarbazinum [INN-Latin]', 'Dacarbazino [INN-Spanish]', 'MFCD00057167', 'Dtic-Dome (TN)', 'DTXCID20369', 'Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-', 'DTXSID0020369', '4-[(1E)-3,3-Dimethyltriaz-1-en-1-yl]-1H-imidazole-5-carboxamide', '5-(3,3-Dimethyl-1-triazenyl)imidazole-4-carboxamide', '4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxamide', 'NCGC00091861-01', 'Dacatic', 'DACARBAZINE (IARC)', 'DACARBAZINE [IARC]', 'dacarbazina', 'DACARBAZINE (MART.)', 'DACARBAZINE [MART.]', 'DACARBAZINE (USP-RS)', 'DACARBAZINE [USP-RS]', '5- (3,3-Dimethyl-1-triazenyl) imidazole-4-carboxamide', '5-(dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide', 'HSDB 3219', 'Dacarbazino', 'DACARBAZINE (EP MONOGRAPH)', 'DACARBAZINE [EP MONOGRAPH]', 'DACARBAZINE (USP MONOGRAPH)', 'DACARBAZINE [USP MONOGRAPH]', '5-[(1E)-dimethyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide', '750512-03-9', 'CAS-4342-03-4', 'Dimethyl Triazeno Imidazole Carboxamide', 'Carboxamide, Dimethyl Imidazole', 'Imidazole Carboxamide, Dimethyl', 'SR-05000001598', 'Dacarbazin', 'Dakarbazin', '5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide', 'Asercit', 'Detimedac', 'Fauldetic', 'CCRIS 190', 'Dacarbazine (JAN/USP/INN)', 'dtic-aome', '5-(Dimethyltriazeno)imidazole-4-carboximide', 'Dacarbazine-DTIC', '(E)-Dacarbazine', 'Dimethyltriazenoimidazolecarboxamide', 'Dacarbazina Almirall', 'EINECS 224-396-1', '4(5)-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide', '5(or 4)-(dimethyltriazeno)imidazole-4(or 5)-carboxamide', '5-(3,3-Dimethyl-1-triazenyl)-1H-imidazole-4-carboxamide', '(5E)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide', '4(5)-(3,3-Dimethyl-1-triazeno)imidazole-5(4)-carboxamide', 'AI3-52825', 'DACARBAZINE [MI]', '4-(or 5)-(3,3-Dimethyl-1-triazeno)imidazole-5(or 4)-carboxamide', 'DACARBAZINE [INN]', 'DACARBAZINE [JAN]', 'Dacarbazine (DTIC-Dome)', 'DACARBAZINE [HSDB]', 'DACARBAZINE [USAN]', 'CHEMBL476', 'UNII-7GR28W0FJI', 'DACARBAZINE [VANDF]', 'SCHEMBL5560', 'SCHEMBL5561', 'DACARBAZINE [WHO-DD]', 'DACARBAZINE [WHO-IP]', 'SPECTRUM1500218', 'SCHEMBL1014331', 'Carboxamide, 5-(3,3-dimethyl-1-triazeno)imidazole-4-', 'CHEBI:94587', 'HMS501A08', 'DACARBAZINE [ORANGE BOOK]', 'Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)-', 'L01AX04', 'CHEBI:177836', 'BDBM233149', 'HMS2090A20', 'HMS2091I20', 'Pharmakon1600-01500218', 'DACARBAZINUM [WHO-IP LATIN]', 'HY-B0078', 'Tox21_111171', 'Tox21_201010', 'CCG-35381', 'CCG-36068', 'CCG-40272', 'Imidazole-4(or 5)-carboxamide, 5(or 4)-(3,3-dimethyl-1-triazeno)-', 'NSC759610', 'NSC799994', 's1221', 'Imidazole Carboxamide Dimethyltriazeno', 'WLN: T5M CNJ DVZ ENUNN1&1', 'AKOS005220502', 'AKOS015850745', 'AKOS026750028', 'Dimethyl Triazeno Imidazol Carboxamide', 'dimethyl-triazeno-imidazole carboxamide', 'Dimethyl-triazeno-imidazole-carboximide', 'Tox21_111171_1', 'CS-1772', 'DB00851', 'KS-5186', 'NSC-759610', 'NSC-799994', 'Dacarbazine [USAN:USP:INN:BAN:JAN]', 'Dimethyl (triazeno) imidazolecarboxamide', 'NCGC00091861-02', 'NCGC00091861-03', 'NCGC00091861-04', 'NCGC00091861-05', 'NCGC00091861-07', 'NCGC00188955-01', 'NCGC00258563-01', '94361-71-4', 'SBI-0051328.P003', 'WR-139007', 'C06936', 'Carboxamide,3-dimethyl-1-triazeno)imidazole-4-', 'D00288', 'EN300-7357020', 'Imidazole-4-carboxamide,3-dimethyl-1-triazeno)-', 'A826278', 'SR-05000001598-1', 'SR-05000001598-3', 'W-106228', '1H-Imidazole-4-carboxamide,3-dimethyl-1-triazenyl)-', '4-[(E)-dimethylaminoazo]-1H-imidazole-5-carboxamide', 'BRD-K35520305-001-04-5', 'BRD-K35520305-001-07-8', '(5E)-5-(dimethylaminohydrazono)imidazole-4-carboxamide', '(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide', 'Imidazole-4(or 5)-carboxamide,3-dimethyl-1-triazeno)-', 'Z2289761610', '5-(3,3-Dimethyltriaz-1-enyl)-1H-imidazole-4-carboxamide', '5-(3-3-dimethyl-1-triazenyl)-1H-imidazole-4-carboxamide', 'Dacarbazine, British Pharmacopoeia (BP) Reference Standard', 'Dacarbazine, European Pharmacopoeia (EP) Reference Standard', '(5E)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide', '4-(or 5)-(3,3-Dimethyl-1-triazeno)imidazole-5(or  4)-carboxamide', 'Dacarbazine, United States Pharmacopeia (USP) Reference Standard', 'IMIDAZOLE-4-CARBOXAMIDE, 5-(3,3-DIMETHYL-1-TRIAZENO1-', '1 H-IMIDAZOLE-4-CARBOXAMIDE, 5-(3,3-DIMETHYL-1-TRIAZENYL)-', 'Dacarbazine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Imidazole carboxamide', '5-[(E)-dimethylaminodiazenyl]-1H-imidazole-4-carboxamide', 'dacarbazine', 'Dacarbazine', '4342-03-4']	182.091609	-0.3664200000000003	positive	mcebio	pluskal_mce_1D2_P10_id
YBJHBAHKTGYVGT-ZKWXMUAHSA-N	YBJHBAHKTGYVGT	O=C(O)CCCCC1SCC2NC(=O)NC21	O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	biotin	"['biotin', 'd-biotin', '58-85-5', 'vitamin H', 'Vitamin B7', 'Bioepiderm', 'coenzyme R', 'Bios II', 'Factor S', 'D(+)-Biotin', 'Biodermatin', 'D-(+)-Biotin', '(+)-Biotin', 'Biotine', 'Biotinum', 'Injacom H', 'Biotina', 'Meribin', 'Factor S (vitamin)', 'Lutavit H2', 'Ritatin', 'CCRIS 3932', 'HSDB 346', '3H-Biotin', 'MFCD00005541', 'NSC 63865', 'Biotine [INN-French]', 'Biotinum [INN-Latin]', 'Biotina [INN-Spanish]', '5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid', 'cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid', 'cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid', 'AI3-51198', '1swk', '1swn', '1swr', 'EINECS 200-399-3', 'Rovimix H 2', 'D-Biotin Factor S', 'UNII-6SO6U10H04', '5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid', 'CHEBI:15956', '6SO6U10H04', '1H-thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-', '5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid', '5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid', 'Medebiotin', 'NSC-63865', 'Biotin [USP:INN:JAN]', 'cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid', '(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid', 'MD-1003', '1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS-(3aalpha,4beta,6aalpha))-', 'DTXCID102679', 'DTXSID7022679', ""2'-Keto-3,4-imidazolido-2-tetrahydrothiophene-N-valeric acid"", '(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-valeric acid', '(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid', 'Hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanoic acid, (3aS-(3aalpha,4beta,6aalpha))-', 'D-Biotin 10 microg/mL in Acetonitrile', 'Biotine (INN-French)', 'Biotinum (INN-Latin)', 'Biotina (INN-Spanish)', 'beta-Biotin', 'BIOTIN (USP-RS)', 'BIOTIN [USP-RS]', 'BIOTIN (MART.)', 'BIOTIN [MART.]', 'Vitamin Bw', 'Biotin (USP:INN:JAN)', '(3aS-(3aalpha,4b,6aalpha))-Hexahydro-2-oxo-1H-thieno(3,4-d)imidaz- ole-4-pentanoic acid', 'BIOTIN (EP IMPURITY)', 'BIOTIN [EP IMPURITY]', 'BIOTIN (EP MONOGRAPH)', 'BIOTIN [EP MONOGRAPH]', 'BIOTIN (USP MONOGRAPH)', 'BIOTIN [USP MONOGRAPH]', 'Hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanoic acid', '1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-', '5-((3AS,4S,6aR)-rel-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid', 'Bios H', 'SMR000112255', 'D(+)Biotin', '22377-59-9', 'Biotitum', 'hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid', 'NSC63865', 'delta-Biotin', 'Amerix Biotin', 'Biotin Drops', 'Hairq-plus', 'Vitamin-h', 'Tk-nax', '1avd', '1ndj', '1stp', '1swg', '1swp', '2avi', '4bcs', '4ggz', '4jnj', 'Bioepiderm (TN)', 'CAS-58-85-5', 'NCGC00094984-04', '1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, [3as-(3aalpha,4beta,6aalpha)]-', 'Biotin111In', 'delta-(+)-Biotin', 'SUBIR', 'Biotin Drops2081', 'Biotin (8CI)', 'delta-biotin factor s', 'TWINKLE ESSENCE', '1df8', '1n9m', '2gh7', '3t2w', '4bj8', 'BIOTIN [VANDF]', 'BIOTIN [HSDB]', 'BIOTIN [INCI]', 'SPAI-SONSPROCAPELL', 'BIOTIN [FCC]', 'BIOTIN [INN]', 'BIOTIN [JAN]', 'BIOTIN [WHO-DD]', 'Prestwick0_000418', 'Prestwick1_000418', 'Prestwick2_000418', 'Prestwick3_000418', 'BIOTIN [MI]', 'cid_253', 'D-BIOTIN [VANDF]', 'SPAI-SONSPROLAC-VIT', 'BDBM12', 'bmse000227', 'CHEMBL857', 'ExoSCRT Scalp Care HRLV', 'Probes2_000006', 'SCHEMBL8763', 'BIOTIN [ORANGE BOOK]', 'Biotin for system suitability', 'BSPBio_000376', 'Biotin (JP17/USP/INN)', 'MLS001066402', 'MLS001074888', 'MLS001331736', 'MLS001333089', 'D-Biotin, analytical standard', 'SPBio_002315', 'BPBio1_000414', 'cid_171548', 'GTPL4787', 'HAIRJOY EYEBROW SIGNATURE', 'HAIRJOY EYELASH SIGNATURE', 'A11HA05', 'AMF0005', '1n43', '2f01', 'Biotin, >=99.0% (T)', 'CIS-TETRAHYDRO-2-OXOTHIENO', 'HMS1569C18', 'HMS2096C18', 'HMS2271O06', 'HMS3713C18', 'Bonogen Activatorhair loss treatment', 'HY-B0511', 'Tox21_113050', 'Tox21_302161', 'AC8089', 'BBL028095', 'Biotin, tested according to Ph.Eur.', 's3130', 'STK801941', 'AKOS001287669', 'Tox21_113050_1', 'CCG-220418', 'CIS-HEXAHYDRO-2-OXO-1H-THIENO', 'DB00121', '1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS-(3aalpha,4b,6aalpha))-', 'Biotin, meets USP testing specifications', 'Biotin, SAJ special grade, >=98.0%', 'NCGC00179580-01', 'NCGC00179580-02', 'NCGC00179580-04', 'NCGC00179580-08', 'NCGC00255377-01', '20 - Potency of multivitamin supplements', '56846-45-8', 'AC-19998', 'BP-20441', 'Biotin, >=99% (TLC), lyophilized powder', 'Biotin, Vetec(TM) reagent grade, >=99%', 'AB00374191', 'B0463', 'NS00126825', 'EN300-54173', 'BIONA-VITCONTROLS AND PREVENTS HAIR LOSS', 'C00120', 'D00029', 'M02926', 'AB00374191-08', 'AB00374191_11', 'A929752', 'Biotin, plant cell culture tested, >=99% (TLC)', 'Q181354', 'SR-01000765521', 'Biotin, certified reference material, TraceCERT(R)', 'Q-200929', 'SR-01000765521-2', 'BRD-K89210380-001-03-8', 'BRD-K89210380-001-13-7', '6AE43AA3-BC3D-4C49-9DB9-5913A2401EB6', 'Biotin, European Pharmacopoeia (EP) Reference Standard', 'F2173-0855', 'Hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanoate', 'Z210803762', 'Biotin, United States Pharmacopeia (USP) Reference Standard', 'cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valerate', '(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valerate', '5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate', 'Daunorubicin hydrochloride, Antibiotic for Culture Media Use Only', '(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valerate', 'Biotin, Pharmaceutical Secondary Standard; Certified Reference Material', '1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)- (9CI)', '5-((3aR,6S,6aS)-2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid', '5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid', 'Biotin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'hexahydro-2-oxo-[3aS-(3aa,4b,6aa)]-1H-Thieno[3,4-d]imidazole-4-pentanoate', 'hexahydro-2-oxo-[3aS-(3aa,4b,6aa)]-1H-Thieno[3,4-d]imidazole-4-pentanoic acid', 'hexahydro-2-oxo-[3as-(3alpha,4beta,6alpha)]-1H-Thieno[3,4-d]imidazole-4-pentanoate', 'hexahydro-2-oxo-[3as-(3alpha,4beta,6alpha)]-1H-Thieno[3,4-d]imidazole-4-pentanoic acid', 'Biotin, powder, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=99%', 'L-Biotin', 'medobiotin', 'Deacura', 'Gabunat', 'Rombellin', 'Biokur', 'Biotin Gelfert', 'Biotin Hermes', 'Biotine Roche', 'Gelfert, Biotin', 'Biotin ratiopharm', 'Biotin-ratiopharm', 'Hermes, Biotin', 'Roche, Biotine', '5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid', 'Vitamin B7; Vitamin H; D-Biotin', 'biotin', 'Biotin', '58-85-5']"	244.088163	0.7968000000000001	both	mcebio	pluskal_mce_1D2_P10_id
VERWOWGGCGHDQE-UHFFFAOYSA-N	VERWOWGGCGHDQE	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1	ceritinib	['ceritinib', '1032900-25-6', 'LDK378', 'ZYKADIA', 'LDK-378', 'NVP-LDK378-NX', '5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine', 'LDK 378', 'Ceritinib(LDK378)', 'ceritinibum', 'Ceritinib (LDK378)', 'UNII-K418KG2GET', 'K418KG2GET', 'NVP-LDK-378-NX', 'CHEBI:78432', 'CHEMBL2403108', 'DTXSID10725373', '2,4-Pyrimidinediamine, 5-chloro-N4-(2-((1-methylethyl)sulfonyl)phenyl)-N2-(5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl)-', '5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine', '5-chloro-2-N-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-4-N-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', '5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl)-N4-(2-(propane-2-sulfonyl)phenyl)pyrimidine-2,4-diamine', 'compound 15b (PMID 23742252)', 'compound 15b [PMID 23742252]', '5-Chloro-N~2~-[5-Methyl-4-(Piperidin-4-Yl)-2-(Propan-2-Yloxy)phenyl]-N~4~-[2-(Propan-2-Ylsulfonyl)phenyl]pyrimidine-2,4-Diamine', '5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', '5-Chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine', '5-Chloro-N4-[2-[(1methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine;5-Chloro-N4-[2-[(1methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine', 'Ceritinib [USAN:INN]', 'C28H36ClN5O3S', 'Ceritinib[mi]', '5-chloro-N(2)-(5-methyl-4-(piperidin-4-yl)-2-((propan-2-yl)oxy)phenyl)-N(4)-(2-(propane-2-sulfonyl)phenyl)pyrimidine-2,4-diamine', '5-chloro-N(2)-{5-methyl-4-(piperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N(4)-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', 'N-(2-((5-chloro-2-((2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)propane-2-sulfonamide', 'N-{2-[(5-chloro-2-{[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propane-2-sulfonamide', 'Zykadia (TN)', 'LDK378 Certinib', 'Ceritinib; LDK378', 'LDK378(Ceritinib)', 'CERITINIB [INN]', 'CERITINIB [JAN]', 'CERITINIB [MI]', 'CERITINIB [USAN]', 'CERITINIB [VANDF]', 'CERITINIB [WHO-DD]', 'Ceritinib (JAN/USAN/INN)', 'GTPL7397', 'SCHEMBL1014329', 'CERITINIB [ORANGE BOOK]', 'DTXCID50676118', 'EX-A187', 'L01XE28', 'VERWOWGGCGHDQE-UHFFFAOYSA-N', 'HMS3652H22', 'HMS3673I17', 'HMS3747A11', 'AMY10314', 'BCP07611', 'BDBM50436850', 'MFCD26142648', 'NSC776422', 'NSC777193', 'NSC800072', 'AKOS025396438', 'CCG-264762', 'CS-1406', 'DB09063', 'GS-6356', 'NSC-776422', 'NSC-777193', 'NSC-800072', 'SB16490', 'NCGC00351603-10', 'NCGC00351603-13', 'NCGC00351603-15', 'AC-27469', 'HY-15656', 'FT-0697208', 'NS00040660', 'S7083', 'SW219725-1', 'D10551', 'EN300-7404145', 'A852144', 'J-690011', 'Q21011233', 'Z2235802104', 'N-{2-Methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenyl-2-quinazolinyl)amino]benzamide', '4MK', '5-Chloro-N2-(2-isopropoxy-5-methyl-4-piperidin-4-yl-phenyl)-N4-[2-(propane-2-sulfonyl)-phenyl]-pyrimidine-2,4-diamine', '5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-((propan-2-yl)oxy)phenyl)-N4-(2-(propan-2-ylsulfonyl)phenyl)pyrimidine-2,4-diamine', '5-CHLORO-N2-(5-METHYL-4-(PIPERIDIN-4-YL)-2-(PROPAN-2-YLOXY)PHENYL)-N4-(2-(PROPANE-2- SULFONYL)PHENYL)PYRIMIDINE-2,4-DIAMINE', '5-CHLORO-N4-(2-((1-METHYLETHYL)SULFONYL)PHENYL)-N2-(5-METHYL-2-(1-METHYLETHOXY)-4- (PIPERIDIN-4-YL)PHENYL)PYRIMIDINE-2,4-DIAMINE', '5-CHLORO-N4-(2-((1-METHYLETHYL)SULFONYL)PHENYL)-N2-(5-METHYL-2-(1-METHYLETHOXY)-4-(PIPERIDIN-4-YL)PHENYL)PYRIMIDINE-2,4-DIAMINE', 'Ceritinib;5-Chloro-N2-[2-isopropoxy-5-Methyl-4-(4-piperidyl)phenyl]-N4-(2-isopropylsulfonylphenyl)pyriMidine-2,4-diaMine;Ceritinib', '5-Chloro-N2-[2-isopropoxy-5-Methyl-4-(4-piperidyl)phenyl]-N4-(2-isopropylsulfonylphenyl)pyriMidine-2,4-diaMine', '1380575-43-8', 'Ceritinib dihydrochloride', 'LDK378 dihydrochloride', 'Ceritinib 2hcl', 'LDK378 2HCl (Ceritinib)', 'LDK-378 hydrochloride', '08381UU98P', '5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;dihydrochloride', 'LDK-378 dihydrochloride(Ceritinib dihydrochloride)', 'LDK-378 dihydrochloride', 'LDK378 (dihydrochloride)', '2,4-Pyrimidinediamine, 5-chloro-N4-(2-((1-methylethyl)sulfonyl)phenyl)-N2-(5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl)-, hydrochloride (1:2)', '2,4-Pyrimidinediamine, 5-chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-, hydrochloride (1:2)', '5-Chloro-n2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine 2HCl', '5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine dihydrochloride', 'CS-1407', 'LDK378 2HCl', 'SCHEMBL9936675', 'UNII-08381UU98P', 'BCP10604', 'EX-A1563', 'HY-15656A', 'MFCD26142928', 's4967', 'AC-29712', 'AS-75253', 'F11840', 'LDK378 dihydrochloride, Ceritinib dihydrochloride', '1190399-48-4', '5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine dihydrochloride', 'ceritinib', 'Ceritinib dihydrochloride', '1380575-43-8']	557.222739	4.159640000000003	positive	mcebio	pluskal_mce_1D2_P10_id
OSSMPMZJYDZMFX-UHFFFAOYSA-N	OSSMPMZJYDZMFX	CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1	CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1	AMPK activator 4	['AMPK activator 4', '2493239-46-4', '2-(4-chlorophenoxy)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpropanamide', 'CHEMBL4798218', 'MS-27389', 'HY-131334', 'CS-0133422', 'G17622', 'AMPK activator 4', 'AMPK activator 4', '2493239-46-4']	420.12407	4.171930000000002	negative	mcebio	pluskal_mce_1D2_P10_id
KBOPZPXVLCULAV-UHFFFAOYSA-N	KBOPZPXVLCULAV	Nc1cc(C(=O)O)c(O)cc1	Nc1cc(C(=O)O)c(O)cc1	5-Aminosalicylic acid	['5-Aminosalicylic acid', 'mesalamine', 'Mesalazine', '89-57-6', '5-Amino-2-hydroxybenzoic acid', 'Pentasa', 'Asacol', 'Canasa', '5-ASA', 'Claversal', 'Rowasa', 'm-Aminosalicylic acid', 'Salofalk', 'Lialda', 'Fisalamine', 'Apriso', 'Mesasal', 'Benzoic acid, 5-amino-2-hydroxy-', 'sfRowasa', 'Asacolitin', 'Mesalazina', 'Mesalazinum', 'Lixacol', 'Iialda', 'p-Aminosalicylsaeure', 'Asacol HD', 'Pentacol', '5-amino-2-hydroxy-benzoic acid', 'Mesalamine [USAN]', 'Mesalazinum [Latin]', 'Delzicol', '3-carboxy-4-hydroxyaniline', '5-Amino Salicylic Acid', '2-Hydroxy-5-aminobenzoic acid', 'MAX-002', 'SALICYLIC ACID, 5-AMINO-', 'NSC 38877', 'NSC-38877', 'CCRIS 7334', 'EINECS 201-919-1', 'UNII-4Q81I59GXC', 'MFCD00007877', 'Mesalazine [INN]', 'BRN 2090421', '4Q81I59GXC', 'CHEBI:6775', 'DTXSID5024506', 'AI3-15564', 'HSDB 7512', 'SPD 476', 'MESALAMINE-D3', 'Mesalamine [USAN:USP]', '5-?Aminosalicylic Acid (Mesalazine)', 'MLS001424012', 'DTXCID804506', 'EC 201-919-1', '4-14-00-02058 (Beilstein Handbook Reference)', 'NSC38877', 'mesalamine (USAN)', 'Mesalazinum (Latin)', '51481-17-5', 'CAS-89-57-6', 'NCGC00016344-03', 'SMR000145728', 'Mesalamine (USAN:USP)', 'MESALAZINE (MART.)', 'MESALAZINE [MART.]', 'MESALAMINE (USP-RS)', 'MESALAMINE [USP-RS]', '5-amino-2-hydroxybenzoic acid,5-Aminosalicylic acid', 'm Aminosalicylic Acid', 'Mesalazina [Spanish]', 'MESALAZINE (EP IMPURITY)', 'MESALAZINE [EP IMPURITY]', '5 Aminosalicylic Acid', 'p-Aminosalicylsaeure [German]', 'MESALAZINE (EP MONOGRAPH)', 'MESALAZINE [EP MONOGRAPH]', 'Mesavancol', 'MESALAMINE (USP MONOGRAPH)', 'MESALAMINE [USP MONOGRAPH]', 'Mesavance', 'Mezavant', 'meta Aminosalicylic Acid', 'meta-Aminosalicylic Acid', 'Mesalazine MMX', 'Mezavant XL', 'Mesalamine (USP)', 'Pentasa (TN)', 'Salofalk Granu-Stix', 'Apriso (TN)', 'Asacol (TN)', 'Canasa (TN)', 'Lialda (TN)', 'Rowasa (TN)', '5-AS', '5-Amino 2-hydroxy benzoic acid', 'SR-01000763486', 'Mesalamine Rectal', 'AJG-501', 'SPD-476', 'SPD-480', 'Mesalamine (TN)', 'Delzicol (TN)', 'Sfrowasa (TN)', 'Mesalamine (Lialda)', 'ZALDYON', '5-aminosalicylic_acid', 'MD-0901', '5-Aminosalicyclic acid', '5-amino-salicylic acid', 'MESALAMINE [MI]', 'MESALAZINE [JAN]', 'Prestwick0_001069', 'Prestwick1_001069', 'Prestwick2_001069', 'Prestwick3_001069', 'MESALAMINE [HSDB]', 'WLN: ZR DQ CVQ', 'Z-206', 'MESALAMINE [VANDF]', 'CHEMBL704', 'Mesalazine (JP17/INN)', 'cid_4075', 'MESALAZINE [WHO-DD]', 'Oprea1_847633', 'SCHEMBL31297', '3amino-6-hydroxybenzoic acid', 'BSPBio_001058', 'KBioGR_002425', 'KBioSS_002431', 'MLS000758287', '5-Aminosalicylic acid, 95%', '5-Aminosalicylic acid, tablet', 'BIDD:GT0811', '3-amino-6-hydroxybenzoic acid', 'SPBio_002969', 'BPBio1_001164', 'GTPL2700', 'sfRowasaSulfite-Free Formulation', 'MESALAMINE [ORANGE BOOK]', 'SCHEMBL18038934', '5-Aminosalicylic acid, >=99%', 'BDBM60918', 'KBio2_002425', 'KBio2_004993', 'KBio2_007561', 'KBio3_002904', '5-Aminosalicylic acid (5-ASA)', 'A07EC02', 'cMAP_000045', 'HMS1571E20', 'HMS2051M21', 'HMS2090I09', 'HMS2098E20', 'HMS3393M21', 'HMS3649K15', 'HMS3651M15', 'HMS3715E20', 'Pharmakon1600-01505993', 'BCP05326', 'Tox21_110384', 'Tox21_201610', 'Tox21_303125', 'AC8101', 'BBL013046', 'NSC759301', 's1681', 'STK301678', 'AKOS000118959', 'Tox21_110384_1', 'AC-2764', 'BCP9000175', 'CCG-100829', 'DB00244', 'HS-0100', 'NC00079', 'NSC-759301', 'NCGC00016344-01', 'NCGC00016344-02', 'NCGC00016344-04', 'NCGC00016344-05', 'NCGC00016344-07', 'NCGC00090934-01', 'NCGC00090934-02', 'NCGC00257142-01', 'NCGC00259159-01', '5-amino-2-hydroxobenzoic acid monohydrate', 'BP-13074', 'HY-15027', 'SY002854', '5-Aminosalicylic acid, analytical standard', '5-Amino-2-hydroxybenzene-1-carboxylic Acid', 'A0317', 'AB00374979', 'AM20060091', 'NS00004165', 'SW197303-4', 'EN300-18389', 'C07138', 'D00377', 'AB00374979-09', 'AB00374979-10', 'AB00374979_11', 'AB00374979_12', 'Q412479', 'Q-201355', 'SR-01000763486-3', 'SR-01000763486-4', 'SR-01000763486-9', 'Z57127471', 'F1918-0003', 'Mesalazine, European Pharmacopoeia (EP) Reference Standard', 'Mesalamine, United States Pharmacopeia (USP) Reference Standard', 'Mesalamine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11', 'Mesalazine for system suitability, European Pharmacopoeia (EP) Reference Standard', '1309283-32-6', 'FT-0619950', 'Mesalamine; 5-ASA; Mesalazine', '5-Aminosalicylic acid', '5-Aminosalicylic Acid', '89-57-6']	153.042593	-0.2251300000000002	both	mcebio	pluskal_mce_1D2_P10_id
ZFXYFBGIUFBOJW-UHFFFAOYSA-N	ZFXYFBGIUFBOJW	Cn1c(=O)c2c(nc[nH]2)n(C)c1=O	Cn1c(=O)c2c(nc[nH]2)n(C)c1=O	theophylline	"['theophylline', '58-55-9', '1,3-Dimethylxanthine', 'Elixophyllin', 'Theophylline anhydrous', 'Theophyllin', 'Theolair', 'Nuelin', 'Respbid', 'Theocin', 'Elixophylline', 'Lanophyllin', 'Pseudotheophylline', 'Solosin', 'Theovent', 'Uniphyl', 'Slo-phyllin', 'Theo-dur', 'Armophylline', 'Liquophylline', 'Parkophyllin', 'Accurbron', 'Aerolate', 'Bronkodyl', 'Doraphyllin', 'Elixicon', 'Maphylline', 'Medaphyllin', 'Optiphyllin', 'Teofyllamin', 'Theocontin', 'Theograd', 'Uniphyllin', 'Xantivent', 'Austyn', 'Elixex', 'Teolair', 'Theobid', 'Theofol', 'Theolix', 'Acet-theocin', 'Slo-bid', 'Aerolate III', 'Euphylong', 'Synophylate', 'Theacitin', 'Theophyl-225', 'Duraphyl', 'Sustaire', 'Somophyllin-t', 'Constant-T', 'Teofilina', 'Theochron', 'Asmax', 'Quibron T/SR', 'Theal tablets', '1,3-dimethyl-7H-purine-2,6-dione', 'Theophylline, anhydrous', 'Bronkodyl SR', 'Theoclair-SR', 'Theoclear LA', 'Quibron-T', 'Spophyllin retard', 'Aquaphyllin', 'Theophyline', 'Theoclear 80', 'Theodur', 'Theostat 80', 'Theo-11', '3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione', 'Choledyl SA', 'Synophylate-L.A. Cenules', 'Theo-Dur-Sprinkle', 'Elixomin', 'Theodel', 'Theolixir', 'Theophyl', 'LaBID', 'Elixophyllin SR', 'Theophylline-SR', 'Pro-vent', 'Somophyllin-CRT', 'Theo-24', 'Aerolate SR', 'Theophyl-SR', 'Somophyllin-DF', 'Theona P', 'Uni-Dur', 'Theoclear-80', 'Quibron-T/SR', 'T-Phyl', 'Pulmidur', 'Theoclear-200', 'Teonova', 'Unifyl', 'Theolair-SR', 'Theobid Jr.', 'GS 2591A', 'Euphylline', 'Theoclear L.A.-130', 'C7H8N4O2', 'Bronkotabs', 'Xanthine, 1,3-dimethyl-', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'Theo-Organidin', 'NSC 2066', '1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'X 115', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-', 'CCRIS 4729', '1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'HSDB 3399', 'Doxophylline metabolite m3', 'Theophylline melting point standard', 'Theal tabl.', 'NSC-2066', 'EINECS 200-385-7', 'Purine-2,6(1H,3H)-dione, 1,3-dimethyl-', 'UNII-0I55128JYK', 'Theophylline,anhydrous', 'DTXSID5021336', 'CHEBI:28177', 'AI3-50216', '0I55128JYK', '2,6-Dihydroxy-1,3-dimethylpurine', '1,3-dimethyl-1H-purine-2,6(3H,9H)-dione', 'Cetraphylline', 'Etheophyl', 'Aerobin', 'MFCD00079619', 'Theopek', 'Theospan', 'CHEMBL190', 'Theophylline [USP]', 'NSC-757346', '1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine', 'Theophylline-1,3-15N2-2-13C', 'AEROLATE JR', '1246816-25-0', 'MLS000069390', 'DTXCID001336', '1,3-Dimethylxanthine;Theo-24', '75448-53-2', 'Diffumal', 'Egifilin', 'Physpan', 'THEOCLEAR-100', 'LASMA', 'NSC2066', 'EC 200-385-7', '84718-95-6', '58-55-9 (ANHYDROUS)', 'Theophylline (1,3-dimethylxanthine)', 'Theophylline-1,3-15N2,13C', 'THEOCLEAR L.A.-260', 'Teofilina [Polish]', 'NCGC00018117-07', 'NCGC00018117-17', 'Mudrane', 'SMR000058537', 'Talotren', 'Teosona', 'Theokin', 'Theotard', 'Hylate', 'Theobid Duracap', 'Theophylline (USP)', 'Nuelin SA', 'Bronchodid Duracap', 'Uniphyllin continus', '50857-74-4', 'THEOPHYLLINE (USP-RS)', 'THEOPHYLLINE [USP-RS]', '1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-', 'THEOPHYLLINE (II)', 'Teocen 200', 'UNII-C137DTR5RG', 'THEOPHYLLINE (IARC)', 'Elixophyllin(e)', 'Theodur G', 'CAS-58-55-9', 'THEOPHYLLINE AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Theolair (TN)', 'Elixophyllin (TN)', 'Uniphyl (TN)', 'THEOPHYLLINE (EP IMPURITY)', 'Quibron-t (TN)', 'Theodur G (TN)', 'THEOPHYLLINE 0.04% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.08% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.16% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.2% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.32% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.4% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE (USP MONOGRAPH)', 'DIMENHYDRINATE IMPURITY A (EP IMPURITY)', 'DIMENHYDRINATE IMPURITY A [EP IMPURITY]', 'PENTOXIFYLLINE IMPURITY C (EP IMPURITY)', 'PENTOXIFYLLINE IMPURITY C [EP IMPURITY]', 'Anhydrous, Theophylline', 'NSC 757346', 'SR-01000075195', 'CAFFEINE IMPURITY A (EP IMPURITY)', 'Theo-24 (TN)', 'DICURIN PROCAINE COMPONENT THEOPHYLLINE', 'DIPROPHYLLINE IMPURITY B (EP IMPURITY)', 'Liquoplylline', 'Duraphy', 'Telbans', 'THEOPHYLLINE MONOHYDRATE (EP MONOGRAPH)', 'Physpa', 'Unidur', 'THEOPHYLLINE COMPONENT OF DICURIN PROCAINE', 'MERSALYL-THEOPHYLLINE COMPONENT THEOPHYLLINE', 'Unicontin CR', 'CAFFEINE MONOHYDRATE IMPURITY A (EP IMPURITY)', '4eoh', 'Aescin-IIA', 'Theophylline form II', 'theophylline solu-tion', 'component of Primatene', 'Xanthine,3-dimethyl-', 'Opera_ID_76', 'Spectrum_001038', 'Theophylline (JP17)', '2a3a', 'Prestwick0_000820', 'Prestwick0_000873', 'Prestwick1_000820', 'Prestwick1_000873', 'Prestwick2_000820', 'Prestwick2_000873', 'Prestwick3_000820', 'Prestwick3_000873', 'Spectrum2_000842', 'Spectrum3_000672', 'Spectrum4_000353', 'Spectrum5_001232', 'THEOPHYLLINE [MI]', '8-(2-Furyl)theophylline', 'UPCMLD-DP123', 'component of Theo-Organidin', 'SCHEMBL4915', 'Theophylline Anhydrous,(S)', '1,3-dimethyl-1,3,7-trihydropurine-2,6-dione', 'Lopac0_000014', 'BSPBio_000719', 'BSPBio_000945', 'BSPBio_002363', 'component of Dicurin Procaine', 'GTPL413', 'KBioGR_000785', 'KBioSS_001518', 'Pentoxifylline EP Impurity F', 'MLS002152943', 'MLS002153487', 'MLS004491910', 'MLS006011970', 'BIDD:ER0557', 'BIDD:GT0151', 'DivK1c_000203', 'SPECTRUM1500568', 'THEOPHYLLINE [WHO-DD]', 'SPBio_000823', 'SPBio_002640', 'SPBio_002866', 'BPBio1_000791', 'BPBio1_001041', 'SCHEMBL8312163', 'DIMENHYDRINATE IMPURITY A', 'component of Tedral (Salt/Mix)', 'UPCMLD-DP123:001', 'BCBcMAP01_000071', 'BDBM10847', 'BDBM82053', 'component of Quibron (Salt/Mix)', 'HMS500K05', 'KBio1_000203', 'KBio2_001518', 'KBio2_004086', 'KBio2_006654', 'KBio3_001583', 'component of Hecadrol (Salt/Mix)', 'NINDS_000203', 'Theophylline, 1mg/ml in Methanol', 'HMS1921E03', 'HMS2089A06', 'HMS2092M05', 'HMS2233E16', 'HMS3259O06', 'HMS3369N14', 'Pharmakon1600-01500568', 'component of Primatene (Salt/Mix)', 'BCP30664', 'component of Bronkotabs (Salt/Mix)', 'HY-B0809', 'STR01537', 'Theophylline 1.0 mg/ml in Methanol', 'Theophylline, >=99.0% (HPLC)', 'Tox21_110827', 'Tox21_202375', 'Tox21_300028', 'CCG-20301', 'HB2849', 'NSC757346', 'PDSP1_001018', 'PDSP1_001234', 'PDSP2_001002', 'PDSP2_001218', 'THEOPHYLLINE ANHYDROUS [HSDB]', 'THEOPHYLLINE,ANHYDROUS [VANDF]', 'AKOS000120961', 'AKOS005434016', 'component of Quibron Plus (Salt/Mix)', 'Tox21_110827_1', 'component of Quibron-T/SR (Salt/Mix)', 'component of Theo-organdin (Salt/Mix)', 'component of Theolair plus (Salt/Mix)', 'CS-4158', 'DB00277', 'NC00542', 'Purine-2,3H)-dione, 1,3-dimethyl-', 'SDCCGMLS-0066620.P001', 'SDCCGSBI-0050003.P005', 'component of Theo-Organidin (Salt/Mix)', 'IDI1_000203', 'SMP1_000291', 'component of Slo-phyllin GG (Salt/Mix)', 'NCGC00018117-01', 'NCGC00018117-02', 'NCGC00018117-03', 'NCGC00018117-04', 'NCGC00018117-05', 'NCGC00018117-06', 'NCGC00018117-08', 'NCGC00018117-09', 'NCGC00018117-10', 'NCGC00018117-11', 'NCGC00018117-12', 'NCGC00018117-13', 'NCGC00018117-14', 'NCGC00018117-15', 'NCGC00018117-16', 'NCGC00018117-18', 'NCGC00018117-19', 'NCGC00018117-20', 'NCGC00018117-23', 'NCGC00018117-37', 'NCGC00022112-03', 'NCGC00022112-04', 'NCGC00022112-05', 'NCGC00022112-07', 'NCGC00022112-08', 'NCGC00022112-09', 'NCGC00022112-10', 'NCGC00022112-11', 'NCGC00022112-12', 'NCGC00254040-01', 'NCGC00259924-01', 'WLN: T56 BM DN FNVNVJ F1 H1', 'AC-20328', 'component of Dicurin Procaine (Salt/Mix)', 'NCI60_001736', 'SMR003435989', 'SY066799', 'Theophylline, anhydrous, >=99%, powder', 'component of Primatene tablets (Salt/Mix)', 'Purine,6(1H,3H)-dione, 1,3-dimethyl-', 'SBI-0050003.P004', 'component of Mudrane GG elixir (Salt/Mix)', 'Theophylline 100 microg/mL in Acetonitrile', '1H-Purine-2, 3,7-dihydro-1,3-dimethyl-', 'AB00052106', 'NS00010258', 'T0179', 'EN300-21503', 'aminophylline|choline theophyllinate|guaifylline', 'C07130', 'D00371', 'D85002', 'AB00052106-20', 'AB00052106-22', 'AB00052106-23', 'AB00052106_24', 'AB00052106_25', 'AB00052106_26', 'A900445', 'L000595', 'Q407308', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #', 'Q-201819', 'SR-01000075195-1', 'SR-01000075195-3', 'SR-01000075195-5', 'BRD-K97799481-001-02-0', 'BRD-K97799481-001-12-9', 'BRD-K97799481-002-03-6', 'F2173-0145', 'Z203045518', '3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrate', 'A3133D49-AAB6-49A1-B60B-B5198F327D3F', 'Theophylline, British Pharmacopoeia (BP) Reference Standard', 'Theophylline, European Pharmacopoeia (EP) Reference Standard', 'Theophylline melting point standard, United States Pharmacopeia (USP) Reference Standard', 'Theophylline, Pharmaceutical Secondary Standard; Certified Reference Material', 'Theophylline;1,3-Dimethylxanthine; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione', '8061-56-1', 'InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9', 'Theo-24;1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione ;1,3-Dimethylxanthine;1,3-dimethyl-xanthin', 'Theophylline melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'Theophylline, certified reference material, United States Pharmacopeia (USP) Reference Standard', 'Tefamin', 'Theophylline Anhydrous, USP', 'Theophylline-[1,3-15N2,13C]', 'STK397040', 'Theophylline-[1,3-15N2,2-13C]', 'DB-053224', 'FT-0631259', 'FT-0675140', '1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione', '1,3-Dimethyl-6-hydroxy-1,3-dihydro-2H-purin-2-one', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, mo', ""(8alpha, 9S)-10,11-Dihydro-6'-methoxycinchonan-9-amine trihydrochloride, min. 90%"", '1,3-Dimethylxanthine; Theo-24', 'theophylline', 'Theophylline', '58-55-9']"	180.064725	0.3316599999999997	both	mcebio	pluskal_mce_1D2_P10_id
PVHUJELLJLJGLN-UHFFFAOYSA-N	PVHUJELLJLJGLN	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1	nitrendipine	['nitrendipine', '39562-70-4', 'Bayotensin', 'Baypress', 'Nidrel', 'Nitrendipin', 'Deiten', 'Bay-e-5009', 'Nitrendipinum', 'Nitrepin', 'BAY e 5009', '3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Nitrendipino', 'Bylotensin', 'Nitrendipinum [INN-Latin]', 'Nitrendipino [INN-Spanish]', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid ethyl methyl ester', 'CHEBI:7582', 'MFCD00082255', 'NSC-758466', 'MLS000069349', 'DTXSID0023373', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester', 'ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '9B627AW319', 'NCGC00015713-07', 'SMR000058366', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester, (+/-)-', 'DTXCID203373', 'Baylotensin', 'Baypress (TN)', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester', 'SR-01000075334', 'EINECS 254-513-1', 'BRN 0498823', 'UNII-9B627AW319', 'Nitrendipine,(S)', 'Nitrendipine [USAN:INN:BAN:JAN]', 'CAS-39562-70-4', 'Spectrum_001901', 'Opera_ID_928', 'SpecPlus_000742', 'Prestwick0_000916', 'Prestwick1_000916', 'Prestwick2_000916', 'Prestwick3_000916', 'Spectrum2_001565', 'Spectrum3_000968', 'Spectrum4_001088', 'Spectrum5_001655', 'NITRENDIPINE [MI]', 'N-144', '(.+/-.)-Nitrendipine', 'NITRENDIPINE [INN]', 'NITRENDIPINE [JAN]', 'NITRENDIPINE [USAN]', '(+-)-Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Ethyl 1,4-dihydro-5-(acetoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridincarboxylat', 'CBiol_001834', 'Lopac0_000881', 'Oprea1_472855', 'Oprea1_703261', 'SCHEMBL38972', 'BSPBio_000792', 'BSPBio_001399', 'BSPBio_002575', 'KBioGR_000119', 'KBioGR_001476', 'KBioSS_000119', 'KBioSS_002432', 'NITRENDIPINE [MART.]', 'MLS000759400', 'MLS001148149', 'MLS001424133', 'MLS002153303', 'MLS002154060', '(+/-)-NITRENDIPINE', 'DivK1c_006838', 'NITRENDIPINE [WHO-DD]', 'Nitrendipine, >95%, powder', 'SPECTRUM1503609', 'SPBio_001470', 'SPBio_002981', 'BPBio1_000872', 'GTPL2334', 'CHEMBL3195219', 'KBio1_001782', 'KBio2_000119', 'KBio2_002426', 'KBio2_002687', 'KBio2_004994', 'KBio2_005255', 'KBio2_007562', 'KBio3_000237', 'KBio3_000238', 'KBio3_001795', 'BRD6392', 'Nitrendipine (JP17/USAN/INN)', 'Bio1_000120', 'Bio1_000609', 'Bio1_001098', 'Bio2_000119', 'Bio2_000599', 'HMS1361F21', 'HMS1570H14', 'HMS1791F21', 'HMS1989F21', 'HMS2051B04', 'HMS2089H15', 'HMS2093G17', 'HMS2097H14', 'HMS2230F04', 'HMS3262B04', 'HMS3266B03', 'HMS3371J07', 'HMS3393B04', 'HMS3402F21', 'HMS3411I14', 'HMS3651F05', 'HMS3675I14', 'HMS3714H14', 'HMS3884H21', 'NITRENDIPINE [EP IMPURITY]', 'Pharmakon1600-01503609', 'NITRENDIPINE [EP MONOGRAPH]', 'BCP07540', 'BRD-6392', 'HY-B0424', 'Nitrendipine for peak identification', 'Tox21_110201', 'Tox21_500881', 'AC-648', 'BDBM50237611', 'CA-212', 'CCG-39343', 'NSC758466', 'AKOS000622913', 'AKOS015894921', 'AKOS016340326', 'Tox21_110201_1', 'CCG-100991', 'DB01054', 'KS-1305', 'LP00881', 'NC00241', 'NSC 758466', 'SDCCGSBI-0050856.P004', 'IDI1_033869', 'NCGC00015713-04', 'NCGC00015713-05', 'NCGC00015713-06', 'NCGC00015713-08', 'NCGC00015713-09', 'NCGC00015713-10', 'NCGC00015713-11', 'NCGC00015713-13', 'NCGC00015713-26', 'NCGC00024013-02', 'NCGC00024676-02', 'NCGC00024676-03', 'NCGC00024676-04', 'NCGC00024676-05', 'NCGC00024676-06', 'NCGC00024676-07', 'NCGC00261566-01', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester, (+-)-', 'PD003069', 'PD033036', 'SY058769', '(+/-)-BAY-E-5009', 'SBI-0050856.P003', 'Nitrendipine 100 microg/mL in Acetonitrile', 'AB00513962', 'EU-0100881', 'FT-0601600', 'N1186', 'NS00007571', 'S2491', 'SW219737-1', 'C07713', 'D00629', 'AB00053154-03', 'AB00053154_04', 'AB00053154_05', 'A824621', 'EN300-18434855', 'Q416584', 'SR-01000075334-1', 'SR-01000075334-2', 'SR-01000075334-4', 'SR-01000075334-6', 'W-106422', 'BRD-A02006392-001-06-5', 'BRD-A02006392-001-09-9', 'Z239859926', 'Nitrendipine, European Pharmacopoeia (EP) Reference Standard', '(.+/-.)-Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinecarboxylic acid ethyl methyl ester', '3-Ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate #', '3-ethyl5-methyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'Ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate', 'methylethyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Nitrendipine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'O3-ethyl O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '(+/-)-ETHYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine dicarboxylic acid ethyl methyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester, (.+/-.)-', 'BBL028163', 'STK368903', 'nitrendipine', 'Nitrendipine', '39562-70-4']	360.132136	2.13038	both	mcebio	pluskal_mce_1D2_P11_id
ANWWJORIPQKJFW-DLFZDVPBSA-N	ANWWJORIPQKJFW	CCCCCCCCCCCCCC(=O)NC(COC(=O)CN(C)C)C(OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1	CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1	LCL521	['LCL521', '1226851-11-1', '[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate', 'LCL-521', 'CHEMBL3547315', 'AKOS040733587', 'AT34151', 'HY-103593', 'CS-0028294', '(1R,2R)-1-(4-nitrophenyl)-2-tetradecanamidopropane-1,3-diyl bis(2-(dimethylamino)acetate)', '1226759-47-2', 'LCL521 dihydrochloride', '[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;dihydrochloride', '1,3DMG-B13 dihydrochloride', 'CHEMBL4561405', 'HY-103593A', 'MS-31032', 'CS-0028295', 'LCL521', 'LCL521 dihydrochloride', '1226759-47-2']	592.3836	4.596080000000004	positive	mcebio	pluskal_mce_1D2_P11_id
UXUFMIJZNYXWDX-VMPITWQZSA-N	UXUFMIJZNYXWDX	COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1	COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1	Flavokawain C	"['Flavokawain C', '37308-75-1', '56798-34-6', 'FLAVOKAWAINC', 'Flavokavain C', 'Flavokawin C', ""2',4-DIHYDROXY-4',6'-DIMETHOXYCHALCONE"", '(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', 'flavokawin', ""4,2'-Dihydroxy-4',6'-dimethoxychalcone"", '1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', ""4,2'-DIHYDROXY-4',6'-DIMETHYLCHALCONE"", 'Flavokavin C', '4-Hydroxyflavokawain B', '5LE8KTR6G2', 'SCHEMBL144230', 'CHEMBL251958', 'DTXSID60958437', 'CHEBI:157718', 'UXUFMIJZNYXWDX-VMPITWQZSA-N', 'HY-N6582', 'LMPK12120320', 'MFCD00016489', 'AKOS024306997', '2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)-, (E)-', 'AC-34389', 'MS-24327', 'CS-0034278', ""2',4-Dihydroxy-4',6'-dimethoxy-trans-chalcone"", 'AQ-358/42003063', 'Q5458168', '1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one', '2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)-', '(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one', '(E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one (flavokawain C)', '2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-', '2,4-DIHYDROXY-4,6-DIMETHOXYCHALCONE', '(E)-1-(2-HYDROXY-4,6-DIMETHOXY PHENYL)-3-(4-HYDROXY PHENYL)PROP-2-EN-1-ONE', 'Flavokawain C', 'Flavokawain C', '37308-75-1']"	300.099774	1.05204	both	mcebio	pluskal_mce_1D2_P11_id
BCGWQEUPMDMJNV-UHFFFAOYSA-N	BCGWQEUPMDMJNV	CN(C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	imipramine	"['imipramine', '50-49-7', 'Melipramine', 'Antideprin', 'Berkomine', 'Imidobenzyle', 'Dimipressin', 'Melipramin', 'Dynaprin', 'Intalpram', 'Nelipramin', 'Timolet', 'Irmin', 'Dpid', 'Dyna-zina', 'Tofranil', 'Impramine', 'Censtim', 'Censtin', 'Imiprin', 'Promiben', 'Iramil', 'Janimine', 'Imipramina', 'Imipraminum', 'Declomipramine', 'Eupramin', 'Imipramin', '3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine', 'Imizine', 'Surplix', 'Imizin', 'Tofranil, base', 'Psychoforin', 'Imavate', 'Cristalia', 'Sermonil', 'N-(gamma-Dimethylaminopropyl)iminodibenzyl', 'N-(3-Dimethylaminopropyl)-o-iminodibenzyl', ""2,2'-(3-Dimethylaminopropylimino)bibenzyl"", ""2,2'-(3-Dimethylaminopropylimino)dibenzyl"", 'Imipraminum [INN-Latin]', 'Imipramina [INN-Spanish]', 'Imizinum', 'Tofranil (free base)', 'SK-Pramine', 'CCRIS 9173', 'NSC 169866', 'HSDB 3100', '1-(3-Dimethylaminopropyl)-4,5-dihydro-2,3,6,7-dibenzazepine', 'UNII-OGG85SX4E4', '5-(3-(Dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine', 'EINECS 200-042-1', 'OGG85SX4E4', 'Imipramine (INN)', 'NSC-169866', 'BRN 0256892', '5,6-Dihydro-N-(3-(dimethylamino)propyl)-11H-dibenz(b,e)azepine', '5-(3-Dimethylaminopropyl)-10,11-dihydro-5H-dibenzo(b,f)azepine', 'DTXSID1043881', 'CHEBI:47499', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine', 'ORG-2463', 'CHEMBL11', '10,11-Dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)propyl)-', 'N-(.gamma.-Dimethylaminopropyl)iminodibenzyl', 'DTXCID9023881', '5,e)azepine', '5,e]azepine', '5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)propyl)-10,11-dihydro-', 'NSC169866', 'NCGC00015563-07', 'Imipramina [Italian]', 'IMIPRAMINE [INN]', 'Tofranil (TN)', '10,11-Dihydro-5-(3-(dimethylamino)propyl)-5H-dibenz[b,f]azepine', '3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-', 'Imipraminum (INN-Latin)', 'Imipramina (INN-Spanish)', 'Imipramine [INN:BAN]', 'N,N-Dimethyl-10,11-dihydro-5H-dibenzo[b,f]azepine-5-propanamine-2,8-D2', 'IMIPRAMINE (MART.)', 'IMIPRAMINE [MART.]', 'IMIPRAMINE-D3 HYDROCHLORIDE 98 ATOM % D', '2241983-10-6', '3-(10,11-dihydro-5h-dibenz[b,f]azepin-5-yl)propyldimethylamine', '5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine', 'CAS-50-49-7', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine;3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine', 'Janimine (hydrochloride)', 'Tofranil (hydrochloride)', 'CAS-113-52-0', 'TRIMIPRAMINE MALEATE IMPURITY D (EP IMPURITY)', 'TRIMIPRAMINE MALEATE IMPURITY D [EP IMPURITY]', '5H-Dibenz(b, 5-(3-(dimethylamino)propyl)-10,11-dihydro-', '5H-Dibenz[b, 5-[3-(dimethylamino)propyl]-10,11-dihydro-', 'Tofranil base', '10,11-dihydro-N,N-dimethyl-5H-dibenz(b,f)azepine-5-propanamine', '3-(5H-DIBENZO(B,F)AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE', '3-(10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N-dimethylpropan-1-amine', '5H-Dibenz[b,f]azepine, 5-[3-(dimethylamino)propyl]-10,11-dihydro-', 'IXX', 'Imizin (Salt/Mix)', 'Imavate (Salt/Mix)', 'Imizine (Salt/Mix)', 'Surplix (Salt/Mix)', 'Eupramin (Salt/Mix)', 'Imizinum (Salt/Mix)', 'Tofranil (Salt/Mix)', 'Spectrum_000915', 'IMIPRAMINE [MI]', 'Psychoforin (Salt/Mix)', 'Prestwick0_000072', 'Prestwick1_000072', 'Prestwick2_000072', 'Prestwick3_000072', 'SK-Pramine (Salt/Mix)', 'Spectrum2_000990', 'Spectrum3_000466', 'Spectrum4_000016', 'Spectrum5_000864', 'IMIPRAMINE [HSDB]', 'Lopac-I-7379', 'IMIPRAMINE [VANDF]', 'IMIPRAMINE [WHO-DD]', 'Lopac0_000702', 'Oprea1_200908', 'SCHEMBL34282', 'BSPBio_000283', 'BSPBio_002172', 'GTPL357', 'KBioGR_000391', 'KBioSS_001395', 'BIDD:GT0116', 'DivK1c_000559', 'SPBio_001059', 'SPBio_002204', 'G-22355 (Salt/Mix)', 'BPBio1_000313', 'HY-B1490A', 'KBio1_000559', 'KBio2_001395', 'KBio2_003963', 'KBio2_006531', 'KBio3_001392', 'N06AA02', 'NINDS_000559', 'HMS2089G08', 'Tox21_110174', 'BDBM50010859', 'CCG-36485', 'MFCD31699979', 'STL416211', 'AKOS016010320', 'Tox21_110174_1', 'DB00458', 'SDCCGSBI-0050680.P005', 'IDI1_000559', 'MRF-0000592', 'NCGC00015563-01', 'NCGC00015563-02', 'NCGC00015563-03', 'NCGC00015563-04', 'NCGC00015563-05', 'NCGC00015563-06', 'NCGC00015563-08', 'NCGC00015563-09', 'NCGC00015563-10', 'NCGC00015563-11', 'NCGC00015563-13', 'NCGC00015563-25', 'NCGC00024253-03', 'NCGC00024253-04', '5-(3-Dimethylaminopropyl)-10,f)azepine', 'SY246340', 'Trimipramine maleate impurity, imipramine-', 'SBI-0050680.P004', 'WLN: T C676 BN&T&J B3N1&1', '5-(3-(Dimethylamino)propyl)-10,f)azepine', 'AB00053486', 'CS-0013621', 'NS00008106', '5H-Dibenz[b, 10,11-dihydro-N,N-dimethyl-', 'C07049', 'D08070', 'EN300-708790', 'Q58396', 'AB00053486-15', 'AB00053486_16', 'AB00053486_17', '1-(3-Dimethylaminopropyl)-4,3,6,7-dibenzazepine', 'L000739', 'W-109253', 'BRD-K38436528-003-05-5', 'BRD-K38436528-003-15-4', '5H-Dibenz(b, 10,11-dihydro-5-(3-(dimethylamino)propyl)-', 'CLOMIPRAMINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'TRIMIPRAMINE MALEATE IMPURITY, IMIPRAMINE-(USP IMPURITY)', 'TRIMIPRAMINE MALEATE IMPURITY, IMIPRAMINE- [USP IMPURITY]', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine #', '(3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine', '(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine', 'InChI=1/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H', 'Imidol', 'Clomipramine HCl EP Impurity B', 'FT-0670319', 'FT-0697093', 'Clomipramine EP Impurity B; 10,11-Dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine', '113-52-0', 'Imipramine (hydrochloride)', 'Imipramine hydrochloride', 'Imipramine Hcl', 'Pryleugan', 'Chimoreptin', 'Chrytemin', 'Presamine', 'Feinalmin', 'Imilanyle', 'Persamine', 'Pertofram', 'Teperine', 'Tofranile', 'Iprogen', 'Pramine', 'IMP hydrochloride', 'IA-Pram', 'Co cap imipramine 25', 'Melipramine HCl', 'Antideprin hydrochloride', 'Imipramini hydrochloridum', 'Imipramine monohydrochloride', 'G 22355', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride', 'NSC-114900', 'N-(3-Dimethylaminopropyl)iminodibenzyl hydrochloride', 'BKE5Q1J60U', 'MLS000028430', 'CHEBI:5882', 'Deprinol', 'DTXSID7040738', '3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride', '5-(3-(Dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine monohydrochloride', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-, monohydrochloride', 'Psicopramine', 'Thymopramin', 'Dynazina', 'Efuranol', 'Fujisawa', 'Imipramini', 'Odeoxil', 'SMR000058388', 'Tipramine', 'Venefon', 'Vionyl', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-, monohydrochloride', 'G-22355', 'Imipram', 'SK-Pramine hydrochloride', 'Imipramine hydrochloride [JAN]', 'Melipramine hydrochloride', 'SR-01000003064', 'EINECS 204-030-7', 'MFCD00012669', 'UNII-BKE5Q1J60U', 'NSC 114900', 'ImipramineHCl', 'SK-Pramine HCl', 'Prestwick_277', 'Imipramine hydrochloride [USP:JAN]', 'Nebumetone Impurity D', 'N-(gamma-Dimethylaminopropyl)iminodibenzyl hydrochloride', 'CPD000058388', 'Opera_ID_319', 'N-(gamma-Dimetilaminopropil)-iminodibenzile cloridrato [Italian]', 'SureCN41766', 'Imipramine hydrochloride rs', '5-(3-Dimethylaminopropyl)-10,11-dihydro-5H-dibenz(b,f)azepine hydrochloride', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)propyl)-, hydrochloride', 'CHEMBL1692', 'G 22150', 'REGID_for_CID_8228', 'SCHEMBL41765', 'MLS001146891', 'MLS002222195', 'SPECTRUM1500348', 'N-(gamma-Dimetilaminopropil)-iminodibenzile cloridrato', 'DTXCID5020738', 'Imipramine for system suitability', 'HMS1568O05', 'HMS1920F17', 'Pharmakon1600-01500348', 'HY-B1490', 'Tox21_301417', 'Tox21_500702', 'CCG-40208', 'IMIPRAMINE HYDROCHLORIDE [MI]', 'NSC114900', 'NSC757074', 's4377', 'Imipramine hydrochloride (JP17/USP)', 'AKOS015895330', 'AC-7587', 'CS-6180', 'KS-1072', 'LP00702', 'NC00570', 'NSC-757074', '5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)propyl)-10,11-dihydro-, monohydrochloride', 'IMIPRAMINE HYDROCHLORIDE [MART.]', 'IMIPRAMINE HYDROCHLORIDE [VANDF]', 'IMIPRAMINE HYDROCHLORIDE [USP-RS]', 'IMIPRAMINE HYDROCHLORIDE [WHO-DD]', 'IMIPRAMINE HYDROCHLORIDE [WHO-IP]', 'NCGC00024253-05', 'NCGC00094054-01', 'NCGC00094054-02', 'NCGC00094054-03', 'NCGC00094054-04', 'NCGC00094054-05', 'NCGC00255651-01', 'NCGC00261387-01', '(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylamine hydrochloride', 'BI164574', 'Imipramine hydrochloride, >=99% (TLC)', 'DB-041172', 'EU-0100702', 'FT-0631652', 'FT-0670318', 'I0971', 'ST50985122', 'SW196582-4', 'IMIPRAMINE HYDROCHLORIDE [ORANGE BOOK]', 'C07982', 'D00815', 'EN300-123017', 'I 7379', 'IMIPRAMINE HYDROCHLORIDE [EP MONOGRAPH]', 'IMIPRAMINE HYDROCHLORIDE [USP IMPURITY]', 'IMIPRAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'IMIPRAMINI HYDROCHLORIDUM [WHO-IP LATIN]', 'Imipramine hydrochloride, BioXtra, >=99% (TLC)', 'Imipramine hydrochloride, Sigma Reference Standard', 'J-002975', 'Q-200878', 'SR-01000003064-2', 'SR-01000003064-7', '5-(3-dimethylaminopropyl)-10,f)azepine hydrochloride', 'Q27106923', 'WLN: T C676 BN & T & J B3N1 & 1 & GH', 'Z1546610478', 'N-(.gamma.-Dimethylaminopropyl)iminodibenzyl hydrochloride', '5H-Dibenz[b, 10,11-dihydro-N,N-dimethyl-, monohydrochloride', 'Imipramine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '5H-Dibenz[b, 10,11-dihydro-5-[3-(dimethylamino)propyl]-, hydrochloride', 'Imipramine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo[b,f]azepine-5-propanamine Hydrochloride', '5-(3-Dimethylaminopropyl)-10,11-dihydro-5h-dibenz-[b,f]-azepine, hydrochloride', '5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepine Hydrochloride', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-, hydrochloride (1:1)', '5H-Dibenz[b, 5-[3-(dimethylamino)propyl]-10,11-dihydro-, monohydrochloride', 'Imipramine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Imipramine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Imipramine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine hydrochloride', 'imipramine', 'Imipramine (hydrochloride)', '113-52-0']"	280.193949	3.004360000000001	positive	mcebio	pluskal_mce_1D2_P11_id
FTUOFHGOGJGQAB-UHFFFAOYSA-N	FTUOFHGOGJGQAB	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c3c1cccc3ccc2	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c3c1cccc3ccc2	Resorcinolnaphthalein	"['Resorcinolnaphthalein', '41307-63-5', 'NSC354317', 'NSC-354317', 'SCHEMBL2879706', 'DTXSID90320062', 'FTUOFHGOGJGQAB-UHFFFAOYSA-N', 'MFCD02251771', 'AKOS003618253', 'MS-26262', 'HY-122445', 'CS-0085560', 'G13121', ""3',6'-Dihydroxy-3H-spiro[benzo[de]isochromene-1,9'-xanthen]-3-one"", ""3',6'-Dihydroxy-3H-spiro[naphtho[1,8-cd]pyran-1,9'-xanthen]-3-one"", ""3',6'-Dihydroxyspiro[1H,3H-naphtho[1,8-cd]pyran-1,9'-[9H]xanthen-3-one"", ""3',6'-dihydroxy-3-oxaspiro[tricyclo[7.3.1.0?,(1)(3)]tridecane-2,9'-xanthene]-1(13),5,7,9,11-pentaen-4-one"", ""3',6'-dihydroxyspiro[3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-4,9'-xanthene]-2-one"", 'Resorcinolnaphthalein', 'Resorcinolnaphthalein', '41307-63-5']"	382.084124	2.3221	both	mcebio	pluskal_mce_1D2_P11_id
UGUOUFLCZFMHNI-UHFFFAOYSA-N	UGUOUFLCZFMHNI	COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1	COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1	Stafia-1	['Stafia-1', '2582757-90-0', 'HY-136546', 'CS-0130972', '[3,5-bis(3,4,5-trimethoxyphenyl)phenyl] dihydrogen phosphate', 'Stafia-1?', 'AKOS040759779', 'G17625', 'Stafia-1', 'Stafia-1', None]	506.134184	0.5467900000000001	negative	mcebio	pluskal_mce_1D2_P11_id
VWVKUNOPTJGDOB-BDHVOXNPSA-N	VWVKUNOPTJGDOB	CCc1ccc(Cc2cc3c(cc2)COC32OC(CO)C(O)C(O)C2O)cc1	CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	TOFOGLIFLOZIN	"['TOFOGLIFLOZIN', '903565-83-3', 'CSG 452', 'Tofogliflozin [INN]', 'apleway', 'CSG452', 'Tofogliflozin anhydrous', 'CSG-452', 'R-7201', '903565-83-3 (free)', ""(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol"", 'RO4998452', '554245W62T', 'RO-4998452', ""(1s,3'r,4's,5's,6'r)-6-(4-ethylbenzyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3h-spiro[isobenzofuran-1,2'-pyran]-3',4',5'-triol"", ""Spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol,6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-,(1S,3'R,4'S,5'S,6'R)-"", 'deberza', 'Tofogliflozin anyhydrous', 'UNII-554245W62T', 'TOFOGLIFLOZIN [MI]', 'EC 619-989-0', 'SCHEMBL903156', 'TOFOGLIFLOZIN [WHO-DD]', 'GTPL9395', 'CHEMBL2110731', 'DTXSID90238097', 'CHEBI:136041', 'BDBM50396779', 'AKOS027250822', 'DB11824', 'compound 16d [PMID: 22889351]', 'NCGC00485920-01', 'AC-31468', 'Q27261271', ""(1S,3'R,4'S,5'S,6'R)-6-((4-Ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-spiro(isobenzofuran-1(3H), 2'-(2H)pyran)-3',4',5'-triol"", ""(1S,3'R,4'S,5'S,6'R)-6-((4-ETHYLPHENYL)METHYL)-6'-(HYDROXYMETHYL)-3',4',5',6'-TETRAHYDRO-3H-SPIRO(2-BENZOFURAN-1,2'-PYRAN)-3',4',5'-TRIOL"", 'CSG452;CSG-452', '1201913-82-7', 'Tofogliflozin (hydrate)', 'tofogliflozin hydrate', 'Tofogliflozin monohydrate', 'Tofogliflozin [USAN]', 'P8DD8KX4O4', 'Tofogliflozin (USAN)', 'CSG-452 hydrate', 'Tofogliflozin hydrate (JAN)', ""(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate"", 'TOFOGLIFLOZIN HYDRATE [JAN]', 'Tofogliflozin [USAN:INN]', 'UNII-P8DD8KX4O4', 'Apleway (TN)', 'Deberza (TN)', 'Tofogliflozin(CSG 452)', 'CHEMBL2105711', 'SCHEMBL19328161', 'DTXSID70152722', 'EX-A4415', 'CSG452 hydrate;CSG-452 hydrate', 's8558', 'TOFOGLIFLOZIN MONOHYDRATE [MI]', 'CCG-268694', 'CS-3792', 'HY-13413', 'MS-26914', 'D09978', 'F85113', 'A852385', 'Q15410175', ""(1S,3'R,4'S,5'S,6'R)-6-((4-Ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)- spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol monohydrate"", ""(1S,3'R,4'S,5'S,6'R)-6-((4-Ethylphenyl)methyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro- 3H-spiro(2-benzofuran-1,2'-pyran)-3',4',5'-triol monohydrate"", ""(1S,3'R,4'S,5'S,6'R)-6-[(4-Ethylphenyl)methyl]-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)spiro[isobenzofuran-1(3H),2'-[2H]pyran]-3',4',5'-triol hydrate (1:1)"", ""Spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol, 6-((4-ethylphenyl)methyl)- 3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)-"", ""SPIRO(ISOBENZOFURAN-1(3H),2'-(2H)PYRAN)-3',4',5'-TRIOL,6-((4-ETHYLPHENYL)METHYL)-3',4',5',6'-TETRAHYDRO-6'-(HYDROXYMETHYL)-,HYDRATE (1:1),(1S,3'R,4'S,5'S,6'R)-"", 'TOFOGLIFLOZIN', 'Tofogliflozin (hydrate)', '1201913-82-7']"	386.172939	0.7230499999999993	positive	mcebio	pluskal_mce_1D2_P11_id
IQFYYKKMVGJFEH-XLPZGREQSA-N	IQFYYKKMVGJFEH	Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	thymidine	"['thymidine', '50-89-5', 'deoxythymidine', ""2'-Deoxythymidine"", 'Thymidin', '5-Methyldeoxyuridine', 'Beta-Thymidine', 'DThyd', ""5-Methyl-2'-deoxyuridine"", 'Thymine-2-desoxyriboside', '5-Methyldeoxyurindine', 'Deoxyribothymidine', 'Thymine-2-deoxyriboside', 'Thyminedeoxyriboside', 'Thymine deoxyriboside', 'dThd', ""2'-thymidine"", '1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', ""Uridine, 2'-deoxy-5-methyl-"", 'dT', 'Doxribtimine', '157049-39-3', ""thymine 2'-deoxyriboside"", ""2'-deoxy-5-methyluridine"", 'AI3-52267', 'beta-D-Ribofuranoside, thymine-1 2-deoxy-', 'NSC 21548', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'CHEBI:17748', '1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-', 'Thymine 2-desoxyriboside', 'MFCD00006537', 'VC2W18DGKR', 'DTXSID5023661', 'NSC-21548', '[3H]-Thymidine', 'NCGC00142484-03', 'alpha-tritiated thymidine', '146183-25-7', 'THM', '1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione (Thymidine)', '157049-40-6', 'CCRIS 1283', 'EINECS 200-070-4', 'UNII-VC2W18DGKR', 'deoxyribosylthymine', '4qsv', 'Thymidinedeoxyriboside', 'beta-Methyldeoxyuridine', '1w2g', 'Thymidine, >=99%', 'BDBM1', 'THYMIDINE [MI]', 'THYMIDINE [INCI]', 'Thymidine (8CI,9CI)', 'DOXRIBTIMINE [INN]', 'bmse000244', 'Epitope ID:138113', 'THYMIDINE [MART.]', 'DOXRIBTIMINE [USAN]', 'EC 200-070-4', 'THYMIDINE [WHO-DD]', 'THYMIDINE [WHO-IP]', ""2'-deoxy-5-methyl-Uridine"", '1-(2-Deoxy-beta-D-ribofuranosyl)-5-methyluracil', 'SCHEMBL19894', '50-88-4', ""2'-dT"", 'CHEMBL52609', 'DTXCID703661', 'GTPL4718', 'IMPURITY C [EP IMPURITY]', 'IQFYYKKMVGJFEH-XLPZGREQSA-N', 'HY-N1150', 'STR05630', 'Thymidine, >=99.0% (HPLC)', 'Tox21_111560', 'HG1139', 's4803', 'AKOS015895360', 'STAVUDINE IMPURITY C [WHO-IP]', 'thymine-1 2-deoxy-b-D-Ribofuranoside', 'AC-1475', 'AM83949', 'CCG-266886', 'CS-W019644', 'DB04485', 'CAS-50-89-5', ""DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE"", 'NCGC00142484-01', '1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-furan-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-(2-Deoxy-beta-D-ribofuranosyl)thymine', '1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-dihydropyri midine-2,4-dione', 'BP-58693', 'STAVUDINE IMPURITY C [EP IMPURITY]', 'Thymidine, Vetec(TM) reagent grade, 99%', 'ZIDOVUDINE IMPURITY E [EP IMPURITY]', 'NS00068173', 'T0233', 'thymine-1 2-deoxy-beta-delta-Ribofuranoside', ""MT-1621 COMPONENT 2'-DEOXYTHYMIDINE"", '1-(2-Deoxy-beta-ribofuranosyl)-5-methyluracil', 'C00214', 'EN300-378408', 'A828337', 'Q422464', 'SR-01000883981', '1-(2-Deoxy-.beta.-D-ribofuranosyl)-5-methyluracil', 'J-700251', 'SR-01000883981-1', 'BRD-K28309349-001-02-4', 'Q27124084', 'D7E43A69-265B-4DAA-BC8F-193FB357140F', 'Thymidine, powder, BioReagent, suitable for cell culture', 'Z1741976665', '1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione', '1-(2-Deoxy-b-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione', '1-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione', '1-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione', '1-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE [WHO-IP]', ""1-(2-Deoxy-beta-D-ribofuranosyl)-5-methyluracil; 1-(2-Deoxy-beta-D-ribofuranosyl)thymine; Thymine deoxyriboside; 2'-Deoxythymidine; 5-Methyldeoxyuridine"", '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', '1211376-53-2', 'ACT03217', 'DB-030432', '1-(2-Deoxy-A-D-ribofuranosyl)-5-methyluracil', '(1-[2-Deoxy-beta-D-ribofuranosyl]-5-methyluracil)', 'DThyd; NSC 21548', 'thymidine', 'Thymidine', '50-89-5']"	242.090272	0.2307899999999997	missing	mcebio	pluskal_mce_1D2_P11_id
FJYGFTHLNNSVPY-BBXLVSEPSA-N	FJYGFTHLNNSVPY	O=C(Oc1cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2C2Oc3cc(O)cc(O)c3CC2O)c1=O)c1cc(O)c(O)c(O)c1	O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2[C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c1=O)c1cc(O)c(O)c(O)c1	Theaflavin-3,3'-digallate	"[""Theaflavin-3,3'-digallate"", 'SCHEMBL717489', 'FJYGFTHLNNSVPY-BBXLVSEPSA-N', 'Q7777226', 'Q51617480', '[3-hydroxy-5-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate', '30462-35-2', ""Theaflavin 3,3'-digallate"", 'TF-3; ZP10', ""Theaflavin-3,3'-digallate"", ""Theaflavin 3,3'-digallate"", '30462-35-2']"	868.148693	-3.31874	positive	mcebio	pluskal_mce_1D2_P11_id
NKHAVTQWNUWKEO-NSCUHMNNSA-N	NKHAVTQWNUWKEO	COC(=O)C=CC(=O)O	COC(=O)/C=C/C(=O)O	Monomethyl fumarate	['Monomethyl fumarate', '2756-87-8', '4-methoxy-4-oxobut-2-enoic acid', 'mono-Methyl fumarate', 'Fumaric acid monomethyl ester', 'Methyl hydrogen fumarate', '(E)-4-methoxy-4-oxobut-2-enoic acid', 'Bafiertam', '(2E)-4-Methoxy-4-oxobut-2-enoic acid', 'UNII-45IUB1PX8R', '45IUB1PX8R', 'monomethylis fumaras', 'methylhydrogenfumarate', 'fumarato de monometilo', 'fumarate de monomethyle', 'EINECS 220-412-6', 'NSC-523835', 'Monomethyl fumarate [USAN]', 'CHEMBL589586', '2-Butenedioic acid (2E)-, 1-methyl ester', 'CHEBI:167450', 'DTXSID801016498', 'NSC 523835', '(2Z)-2-ButenedioicAcid1-MethylEster-d3', 'Monomethyl fumarate (USAN)', 'Maleicacidmonomethylester', 'MFCD00063174', 'monomethyl-fumarate', '(2E)-3-(methoxycarbonyl)prop-2-enoic acid', 'Monomethylfumarate (MMF)', 'mono-Methyl fumarate, 97%', 'SCHEMBL60132', 'SCHEMBL60133', 'MONO-METHYLFUMARATE97', 'Maleic acid mono(methyl ester)', 'GTPL5786', 'FumarsA currencyuremonomethylester', 'DTXCID30209463', 'MONOMETHYL FUMARATE [INN]', 'BCP18454', 'BDBM50342426', 'MONOMETHYL FUMARATE [WHO-DD]', 's6889', 'WHO 11163', '(E)-2-Butendioic acid, methyl ester', '(E)-4-methoxy-4-oxobut-2-enoicacid', 'AKOS015892642', '2(E)-Butenedioic acid 1-methyl ester', 'DB14219', 'MRF-0000756', 'MONOMETHYL FUMARATE [ORANGE BOOK]', 'AS-15353', '(E)-But-2-enedioic acid monomethyl ester', 'FUMARIC ACID MONOMETHYL ESTER [MI]', '(2E)-4-Methoxy-4-oxo-2-butenoic acid #', 'HY-103252', 'CS-0026484', 'M2413', 'NS00083454', 'D11492', 'EN300-1699172', 'A876896', 'J-017996', 'J-522708', 'Q27087639', 'Fumaric acid monomethyl ester, Methyl hydrogen fumarate', 'Z2315585555', 'mono-Methyl fumarate, certified reference material, TraceCERT(R)', '(Z)-4-methoxy-4-oxobut-2-enoic acid', 'Fumaric acid 1-methyl', '2-Butenedioic acid 1-methyl ester', 'Monomethyl fumarate', 'Monomethyl fumarate', '2756-87-8']	130.026609	-0.1998	missing	mcebio	pluskal_mce_1D2_P11_id
ZOCKGBMQLCSHFP-KQRAQHLDSA-N	ZOCKGBMQLCSHFP	CCCCC(=O)OCC(=O)C1(O)Cc2c(c(O)c3C(=O)c4c(cccc4OC)C(=O)c3c2O)C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1	CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4c(cccc4OC)C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1	Valrubicin	['Valrubicin', '56124-62-0', 'Valstar', 'AD-32', 'Antibiotic AD 32', 'Valstar Preservative Free', 'AD 32', 'NSC-246131', 'UNII-2C6NUM6878', 'N-Trifluoroacetyldoxorubicin 14-valerate', 'DTXSID9046497', 'HSDB 7288', '2C6NUM6878', 'Valrubicin (AD-32)', 'N-Trifluoroacetyladriamycin-14-valerate', 'NSC 246131', 'Adriamycin, trifluoroacetyl-, 14-valerate', 'Valrubicin [USAN:USP:INN]', 'DTXCID7026497', 'Trifluoroacetyladriamycin-14-valerate', 'VALRUBICIN (MART.)', 'VALRUBICIN [MART.]', 'N-Trifluoroacetyladriamycin 14-valerate', 'VALRUBICIN (USP-RS)', 'VALRUBICIN [USP-RS]', '(2S-cis)-Pentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphth acenyl)-2-oxoethyl ester', 'Valrubicin (USAN:USP:INN)', 'VALRUBICIN (USP IMPURITY)', 'VALRUBICIN [USP IMPURITY]', 'VALRUBICIN (USP MONOGRAPH)', 'VALRUBICIN [USP MONOGRAPH]', 'Valtaxin', 'NSC246131', '(2S-cis)-2-(1,2,3,4,6,11-Hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl pentanoate', '(8S,10S)-8-Glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-((2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-alpha-L-lyxo-hexopyranosyl)oxy)-5,12-naphthacenedione 8(sup 2)-valerate', '2-oxo-2-((2S,4S)-2,5,12-trihydroxy-4-(((2R,4S,5S,6S)-5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-2-yl)oxy)-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl)ethyl pentanoate', 'Pentanoic acid, 2-((2S,4S)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetylamino)-, alpha-L-lysohexopyranoxyl)oxy)-2-naphthacenyl)-2-oxoethyl ester', 'Valrubicina', 'Valrubicine', 'Valrubicinum', 'AD32', 'NCGC00164738-01', '2-oxo-2-((2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl)ethyl pentanoate', '2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate', 'Pentanoic acid 2-', 'VALRUBICIN [MI]', 'VALRUBICIN [INN]', 'VALRUBICIN [HSDB]', 'VALRUBICIN [VANDF]', 'VALRUBICIN [WHO-DD]', 'SCHEMBL12824', 'Valrubicin Intravesical Solution', 'CHEMBL1096885', 'VALRUBICIN [ORANGE BOOK]', 'EX-A493', 'L01DB09', 'CHEBI:135876', 'ZOCKGBMQLCSHFP-KQRAQHLDSA-N', 'Tox21_112257', 'BDBM50248236', 'MFCD01939322', 'AKOS027327568', 'AT20560', 'DB00385', 'NCGC00390545-01', 'BS-17624', 'HY-13772', 'CAS-56124-62-0', 'NS00072615', 'S9522', 'D02697', 'A830920', 'EN300-19806784', 'Q-101408', 'Q7912593', '(2S-CIS)-2-(1,2,3,4,6,11-HEXAHYDRO-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-((2,3,6-TRIDEOXY-3-((TRIFLUOROACETYL)AMINO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-2-NAPHTHACENYL)-2-OXOETHYL PENTANOATE', '(2S-cis)-Pentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-.alpha.-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl ester', '(8S, 10S)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-((2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-alpha-L-lyxo-hexopyranosyl)oxy)-5,12-naphthacenedione 82-valerate', '(8S, 10S)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-alpha-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione 8(2)-valerate', '(8S,10S)-8-GLYCOLOYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-10-((2,3,6-TRIDEOXY-3-(2,2,2-TRIFLUOROACETAMIDO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-5,12-NAPHTHACENEDIONE 8(SUP 2)-VALERATE', '[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate', '[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate', '2-oxo-2-((2S,4S)-2,5,12-trihydroxy-4-((2R,4S,5S,6S)-5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-2-yloxy)-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl)ethyl pentanoate', '2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate', 'Valrubicin', 'Valrubicin', '56124-62-0']	723.213875	0.7467099999999999	negative	mcebio	pluskal_mce_1D2_P12_id
GJSURZIOUXUGAL-UHFFFAOYSA-N	GJSURZIOUXUGAL	Clc1cccc(Cl)c1NC1=NCCN1	Clc1cccc(Cl)c1NC1=NCCN1	clonidine	"['clonidine', '4205-90-7', 'Clonidin', 'Chlornidinum', 'N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine', 'Catapres', 'Catapres-TTS', 'Adesipress', 'Catarpres', 'Catarpresan', 'Duraclon', 'ST-155-BS', 'ST 155BS', '2-(2,6-Dichloroanilino)-2-imidazoline', 'CATAPRES-TTS-1', 'CATAPRES-TTS-2', 'CATAPRES-TTS-3', 'Clonidina', 'Clonidinum', 'Clonidinum [INN-Latin]', 'Catarpres-TTS', 'clonidine (amino form)', 'SKF 34427', 'Nexiclon XR', 'Clonidinhydrochlorid', 'CCRIS 7787', '2-((2,6-Dichlorophenyl)imino)imidazolidine', 'Clonidina [INN-Spanish]', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro-', '2-(2,6-Dichloroanilino)-1,3-diazacyclopentene-(2)', 'HSDB 3040', 'M-5041T', '2,6-Dichloro-N-2-imidazolidinylidenebenzenamine', 'CLORPRES', '734571A', '2-(2,6-Dichlorophenylamino)-2-imidazoline', 'Chlofazoline', 'CHEBI:3757', 'Combipres', 'Clonidine extended release', '2-Imidazoline, 2-(2,6-dichloroanilino)-', 'Benzenamine, 2,6-dichloro-N-2-imidazolidinylidene-', 'UNII-MN3L5RMN02', 'EINECS 224-119-4', 'MN3L5RMN02', '2,6-dichloro-N-imidazolidin-2-ylideneaniline', 'M 5041T', 'ST-155BS', 'DTXSID6022846', 'Catapressan', 'CLONIDINE(200MG)', '2-[(2,6-Dichlorophenyl)imino]imidazoline', 'DTXCID402846', 'Clofenil', 'Klofenil', 'CHEBI:46632', '4205-90-7 (free base)', 'Clonidine [USAN:USP:INN:BAN]', 'NCGC00015268-05', 'Clonidinum (INN-Latin)', '2-[(2,6-Dichlorophenyl)imino]imidazolidine', 'Clonidina (INN-Spanish)', 'CLONIDINE (MART.)', 'CLONIDINE [MART.]', 'CLONIDINE (USP-RS)', 'CLONIDINE [USP-RS]', 'Catapres- TTS', 'CLONIDINE (USP MONOGRAPH)', 'CLONIDINE [USP MONOGRAPH]', 'Clonidine (USAN:USP:INN:BAN)', 'CAS-4205-90-7', 'Catarpres-TTS (TN)', 'CAS-4205-91-8', 'Nexiclon', 'Kapvay&reg', 'SR-01000759380', '3h-clonidine', '[3H]clonidine', 'Clonidine(200 mg)', 'clonidine (imino form)', 'Spectrum_001341', 'Tocris-0690', '2-(2,6-Dichlorophenylimino)imidazolidine', 'starbld0009556', 'CLONIDINE [INN]', 'CLONIDINE [JAN]', 'CLONIDINE [MI]', 'CLONIDINE [HSDB]', 'CLONIDINE [USAN]', 'Prestwick0_000248', 'Prestwick1_000248', 'Prestwick2_000248', 'Prestwick3_000248', 'Spectrum2_001187', 'Spectrum3_000358', 'Spectrum4_000956', 'Spectrum5_000759', 'CLONIDINE [VANDF]', 'Lopac-C-7897', '2-[(2,6-dichlorophenyl)imino]-2-imidazoline', 'CHEMBL134', 'D00281', 'CLONIDINE [WHO-DD]', 'SCHEMBL5982', '2,6-dichloro-N-2-imidazolidinylidenebenzenamide', 'Clonidine Transdermal System', 'Clonidine (JAN/USP/INN)', 'Lopac0_000268', 'BSPBio_000036', 'BSPBio_001588', 'BSPBio_002055', 'GTPL516', 'KBioGR_000308', 'KBioGR_001572', 'KBioSS_000308', 'KBioSS_001821', 'MLS006011925', 'BIDD:GT0547', 'DivK1c_000774', 'SPBio_001233', 'SPBio_002255', 'BPBio1_000040', 'CLONIDINE [ORANGE BOOK]', 'BDBM14062', 'CHEBI:46631', 'KBio1_000774', 'KBio2_000308', 'KBio2_001821', 'KBio2_002876', 'KBio2_004389', 'KBio2_005444', 'KBio2_006957', 'KBio3_000615', 'KBio3_000616', 'KBio3_001275', 'C02AC01', 'N02CX02', 'S01EA04', 'NINDS_000774', 'Bio1_000470', 'Bio1_000959', 'Bio1_001448', 'Bio2_000308', 'Bio2_000788', 'HMS1361P10', 'HMS1791P10', 'HMS1989P10', 'HMS2089G11', 'HMS3402P10', 'BCP07223', 'CLONIDINE, Clonidine hydrochloride', 'Tox21_110118', 'BDBM50016897', 'BDBM50225285', 'MFCD00055059', 'AKOS001595470', 'AKOS015960367', 'Tox21_110118_1', 'CCG-204363', 'DB00575', 'SDCCGSBI-0050256.P005', 'IDI1_000774', 'IDI1_034058', 'MRF-0000018', 'NCGC00015268-01', 'NCGC00015268-02', 'NCGC00015268-03', 'NCGC00015268-04', 'NCGC00015268-06', 'NCGC00015268-07', 'NCGC00015268-08', 'NCGC00015268-12', 'NCGC00024734-01', 'NCGC00024734-02', 'NCGC00024734-03', 'NCGC00024734-04', 'NCGC00024734-05', 'NCGC00179680-01', 'NCGC00179680-02', 'NCGC00179680-03', 'NCGC00179680-05', 'HY-12721', 'SMR001550184', 'SY267931', '2-(2,6-dichlorophenylimino)-imidazolidine', 'SBI-0050256.P004', '2-(2,6-dichlorophenyl-imino)-imidazolidine', 'AB00514634', 'CS-0012297', 'N-(2,6-dichlorophenyl)imidazolidin-2-imine', 'NS00010455', ""2-(2',6'-dichlorophenylamino)-2-imidazoline"", '2-[(2,6-dichlorophenyl)imino]-imidazolidine', 'Clonidine Transdermal System USP, 0.1 mg/day', 'Clonidine Transdermal System USP, 0.2 mg/day', 'Clonidine Transdermal System USP, 0.3 mg/day', 'F74813', 'AB00053441_03', 'AB00514634-07', 'AB00514634-08', 'AB00514634_09', 'EN300-8686697', '(2,6-Dichlorophenyl)imidazolidin-2-ylidene amine', 'L000193', 'Q412221', '(2,6-dichloro-phenyl)-imidazolidin-2-ylidene-amine', 'SR-01000759380-4', '2-IMIDAZOLINE, 2-(2,6-DICHLOROPHENYLAMINO)-', 'BRD-K98530306-001-02-1', 'BRD-K98530306-003-05-0', 'BRD-K98530306-003-07-6', '2-Imidazoline, 2-(2,6-dichloroanilino)- (7CI,8CI)', 'N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine #', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro- (9CI)', 'CLD', 'Catapresan', 'BBL025137', 'STL355995', 'FT-0741246', '57066-25-8', '4205-91-8', 'Clonidine (hydrochloride)', 'CLONIDINE HYDROCHLORIDE', 'Clonidine HCl', '2-(2,6-Dichloroanilino)-2-imidazoline hydrochloride', 'Kapvay', 'N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride', 'ST-155', 'Jenloga', 'NSC-756699', '2-(2,6-Dichlorophenylamino)-2-imidazoline Hydrochloride', 'W76I6XXF06', 'DICHLORANILINO IMIDAZOLIN', 'DTXSID8044670', 'Benzenamine, 2,6-dichloro-N-2-imidazolidinylidene-, monohydrochloride', 'Chlophazolin', 'Dispaclonidin', 'Normopresan', '2-((2,6-Dichlorophenyl)imino)imidazolidine monohydrochloride', 'Atensina', 'Barclyd', 'Capresin', 'Caprysin', 'Catanidin', 'Clofelin', 'Clonilou', 'Clonisin', 'Clonistada', 'Dixarit', 'Edolglau', 'Glausine', 'Haemiton', 'Ipotensium', 'Isoglaucon', 'Katapresan', 'Klophelin', 'Iporel', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro- [CAS]', 'Apo-Clonidine', 'Clonidil-Riker', 'Novo-Clonidine', 'Clonid-Ophal', 'Nu-Clonidine', 'N-(2,6-DICHLOROPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-AMINE HCL', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro-, monohydrochloride (9CI)', '2-[(2,6-Dichlorophenyl)amino-2-imidazoline hydrochloride', 'Bapresan', 'Clonicel', 'Trialox', 'Clonidine monohydrochloride', 'SMR000466276', 'SR-01000075246', 'EINECS 224-121-5', 'MFCD00036705', 'N-(2,6-dichlorophenyl)imidazolidin-2-imine;hydrochloride', 'UNII-W76I6XXF06', '2-[(2,6-Dichlorophenyl)imino]imidazolidine monohydrochloride', 'clonidine-hcl', 'Prestwick_73', 'Catapres (TN)', '4,5-dihydro-', '2-((2,6-Dichlorophenyl)amino)-2-imidazoline hydrochloride', '2-Imidazoline, 2-(2,6-dichloroanilino)-, monohydrochloride', '2-(2,6-Dichlorophenylamino)-2-imidazolin hydrochlorid [German]', 'Benzenamine, 2,6-dichloro-N-2-imidazolidinylidene-, hydrochloride', 'Clonidine hydrochloride [USAN:USP:BAN:JAN]', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro-, monohydrochloride', 'CLONIDINEHYDROCHLORIDE', 'N-(2,6-dichlorophenyl)-', 'CHEMBL1705', 'Clonidine Hydrochloride,(S)', 'SCHEMBL40751', 'MLS000758256', 'MLS001424222', 'Clonidine hydrochloride, solid', '2-(2,6-Dichlorophenylamino)-2-imidazolin hydrochlorid', 'CHEBI:3758', 'DTXCID6024670', 'HY-B0409A', 'Clonidine hydrochloride (Catapres)', 'HMS1568B18', 'HMS3414H03', 'HMS3678H03', 'Pharmakon1600-01500198', 'BCP14375', 'CLONIDINE HYDROCHLORIDE [MI]', 'Tox21_301552', 'Tox21_500268', 'BDBM50020341', 'CCG-40087', 'Clonidine hydrochloride (JP17/USP)', 'CLONIDINE HYDROCHLORIDE [JAN]', 'N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;hydrochloride', 'NSC756699', 's2458', 'CLONIDINE HYDROCHLORIDE [USAN]', 'AKOS005267207', 'AKOS024458609', 'AKOS028114993', 'CCG-101051', 'CCG-212540', 'CCG-229466', 'CLONIDINE HYDROCHLORIDE [MART.]', 'CLONIDINE HYDROCHLORIDE [VANDF]', 'KS-1253', 'LP00268', 'NC00301', 'NSC 756699', 'CLONIDINE HYDROCHLORIDE [USP-RS]', 'CLONIDINE HYDROCHLORIDE [WHO-DD]', 'NCGC00093726-01', 'NCGC00093726-02', 'NCGC00180902-01', 'NCGC00256172-01', 'NCGC00260953-01', 'AC-10306', 'AC-29742', 'Clonidine hydrochloride, >=98.0% (TLC)', 'CLONIDINE HYDROCHLORIDE [EP IMPURITY]', 'CLONIDINE HYDROCHLORIDE [ORANGE BOOK]', 'D1353', 'EU-0100268', 'FT-0601096', 'FT-0665123', 'SW197681-3', 'CLONIDINE HYDROCHLORIDE [EP MONOGRAPH]', 'C 7897', 'CLONIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'D00604', 'D81843', 'EN300-119527', 'CLORPRES COMPONENT CLONIDINE HYDROCHLORIDE', 'A825736', 'COMBIPRES COMPONENT CLONIDINE HYDROCHLORIDE', 'CLONIDINE HYDROCHLORIDE COMPONENT OF CLORPRES', 'Q-200880', 'SR-01000075246-1', 'SR-01000075246-3', 'SR-01000759380-5', 'Clonidine hydrochloride (Catapres) [largely precursor]', 'CLONIDINE HYDROCHLORIDE COMPONENT OF COMBIPRES', 'Q27292429', '2-[(2,6-dichlorophenyl)imino]imidazolidine hydrochloride', 'Z1695759754', 'Clonidine Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Clonidine hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Clonidine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Clonidine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro-, hydrochloride (1:1)', 'N-[2,6-bis(chloranyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine hydrochloride', 'clonidine', 'Clonidine (hydrochloride)', '4205-91-8']"	229.017353	1.98389	positive	mcebio	pluskal_mce_1D2_P12_id
VLPFTAMPNXLGLX-UHFFFAOYSA-N	VLPFTAMPNXLGLX	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	Tricaprylin	"['Tricaprylin', 'Trioctanoin', '538-23-8', 'Tricaprilin', 'Glycerol tricaprylate', 'Glycerol trioctanoate', 'Rato', 'Caprylin', 'Trioctanoylglycerol', 'Maceight', 'Caprylic triglyceride', 'Glyceryl tricaprylate', 'Glyceryl trioctanoate', 'Tricaprylic glyceride', 'Caprylic acid triglyceride', 'Propane-1,2,3-triyl trioctanoate', 'Octanoin, tri-', 'Axona', '1,2,3-Tri-n-octanoylglycerol', 'Octanoic acid triglyceride', 'Tricaprylyl glycerin', 'Octanoic acid, 1,2,3-propanetriyl ester', 'Panacete 800', 'Miglyol 808', '2,3-di(octanoyloxy)propyl octanoate', 'Glycerol Tri-n-octanoate', 'NSC 4059', 'Tricapryloylglycerol', 'Tricaprylyl glycerol', 'Glycerin tricaprylate', 'AC-1202', '1,2,3-Propanetriol trioctanoate', 'CER-0001', 'NSC-4059', 'MFCD00036236', 'Caprylic acid, 1,2,3-propanetriyl ester', ""Octanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester"", 'DTXSID6021375', 'Trioctanoin;Glyceryl trioctanoate', 'CHEBI:76978', 'AC-1204', 'NCGC00091285-01', 'TG(8:0/8:0/8:0)', 'Tricaprilin [JAN]', '6P92858988', 'DTXCID801375', 'Sefsol 800', 'caprylidene', 'Tri-n-octanoin', 'trioctanoylglyceride', 'CAS-538-23-8', '352431-24-4', 'EINECS 208-686-5', '1,2,3-Tricapryloylglycerol', 'BRN 1717202', 'tricaprylm', 'Tri-octanoin', 'Tri-n-caprylin', 'HSDB 7829', 'Emalex KTG', 'Glycerol trioctanoin', 'UNII-6P92858988', 'Sefsol 810', 'Captex 8000', 'AXONA [VANDF]', 'Glycerol trioctanoic acid', 'TRICAPRYLIN [II]', 'TRICAPRILIN [INN]', 'Tricaprilin (JAN/USAN)', 'Tricaprilin [USAN:JAN]', 'TRICAPRILIN [HSDB]', 'TRICAPRILIN [USAN]', 'TRICAPRYLIN [INCI]', '1,2,3-Trioctanoylglycerol', 'TRICAPRYLIN [MART.]', '1,2,3-trioctanoyl glycerol', 'SCHEMBL61958', 'TRICAPRILIN [WHO-DD]', '4-02-00-00991 (Beilstein Handbook Reference)', 'MLS002454452', 'Glyceryl trioctanoate, >=99%', 'CHEMBL1406148', 'NSC4059', 'Propane-1,2,3-triyltrioctanoate', 'Trioctanoin; Glyceryl trioctanoate', 'GLYCERYL TRICAPRYLATE [NF]', 'HMS3039H17', 'HY-B1804', 'Tox21_111110', 'Tox21_201480', 'Tox21_302762', 'CAPRYLIC TRIGLYCERIDE [VANDF]', 's6342', 'WHO 10584', 'Octanoic acid,2,3-propanetriyl ester', 'AKOS015899778', 'GLYCERYL TRICAPRYLATE [USP-RS]', 'Tox21_111110_1', 'CCG-214786', 'DB12176', '2,3-Bis(octanoyloxy)propyl octanoate #', 'NCGC00091285-02', 'NCGC00091285-03', 'NCGC00256431-01', 'NCGC00259031-01', 'AS-75522', 'BP-29597', 'SMR001372028', 'SY052070', 'DB-071745', 'CS-0013846', 'NS00013245', 'T0365', 'D01587', 'Glyceryl trioctanoate, technical, >=90% (GC)', 'SR-01000854712', 'TG 8:0_8:0_8:0', 'Q2747851', 'SR-01000854712-2', '3-(2-Chlorophenyl)-1-(3,4-dichlorophenyl)-1-hydroxyurea', 'Tricaprylin, European Pharmacopoeia (EP) Reference Standard', 'FT-0720359', 'Tricaprylin', 'Tricaprilin', '538-23-8']"	470.360739	7.066100000000009	missing	mcebio	pluskal_mce_1D2_P12_id
YWHLKYXPLRWGSE-UHFFFAOYSA-N	YWHLKYXPLRWGSE	CSSSC	CSSSC	Dimethyl trisulfide	['Dimethyl trisulfide', '3658-80-8', 'Trisulfide, dimethyl', 'Methyl trisulfide', 'DIMETHYLTRISULFIDE', '2,3,4-Trithiapentane', 'Dimethyl trisulphide', '(methyltrisulfanyl)methane', 'dimethyltrisulfane', 'DMTS', 'FEMA No. 3275', 'CH3SSSCH3', '3E691T3NL1', 'NSC-97324', 'UNII-3E691T3NL1', 'Dimethyl trisufide', 'EINECS 222-910-9', '2,4-Trithiapentane', 'NSC 97324', 'trisulfane, dimethyl-', '1,3-Dimethyltrisulfane', 'AI3-26172', '1,3-Dimethyltrisulfane #', 'SCHEMBL446658', 'methylsulfanyldisulfanyl-methane', 'CHEBI:4614', 'DTXSID9063118', 'DIMETHYL TRISULFIDE [FHFI]', 'Dimethyl trisulfide, >=98%, FG', 'NSC97324', 'MFCD00039808', 'NSC801680', 's6311', 'AKOS015897465', 'NSC-801680', '2,3,4-Trithiapentane; NSC 97324', 'Dimethyl trisulfide, analytical standard', 'BS-43830', '1,3-Dimethyltrisulfane (ACD/Name 4.0)', 'DB-003633', 'HY-128454', 'CS-0099182', 'D3418', 'NS00022106', 'C08372', 'D90187', 'InChI=1/C2H6S3/c1-3-5-4-2/h1-2H', 'A823301', 'Q-100435', 'Q5277321', 'FLAMMABLE LIQUID, N.O.S. (DIMETHYL TRISULPHIDE)', 'Dimethyl Trisulfide-[d6]', 'FT-0625104', 'FT-0667568', 'Dimethyl trisulfide', 'Dimethyl trisulfide', '3658-80-8']	125.963163	2.2756	missing	mcebio	pluskal_mce_1D2_P12_id
NZZIMKJIVMHWJC-UHFFFAOYSA-N	NZZIMKJIVMHWJC	O=C(CC(=O)c1ccccc1)c1ccccc1	O=C(CC(=O)c1ccccc1)c1ccccc1	Dibenzoylmethane	['Dibenzoylmethane', '120-46-7', '1,3-Diphenylpropane-1,3-dione', '1,3-DIPHENYL-1,3-PROPANEDIONE', '1,3-Propanedione, 1,3-diphenyl-', '2-Benzoylacetophenone', 'Phenyl phenacyl ketone', 'Rhodiastab 83', 'omega-Benzoylacetophenone', 'Dibenzoyl-methane', '1,3-Diphenyl-propane-1,3-dione', '.omega.-Benzoylacetophenone', 'NSC 6266', 'MFCD00003085', '.gamma.-hydroxychalkone', 'ANS7ME8OKC', 'NSC-6266', 'DTXSID3041247', 'CHEBI:75417', 'Karenzu DK2', 'dibenzoyl methane', 'UNII-ANS7ME8OKC', 'EINECS 204-398-9', 'BRN 0514910', 'AI3-19022', 'CCRIS 8445', 'Karenzu DK 2', '1, 1,3-diphenyl-', 'Spectrum2_000038', 'Spectrum3_001950', 'EC 204-398-9', 'SCHEMBL39582', 'BSPBio_003550', 'DIBENZOYLMETHANE [MI]', 'MLS002695996', 'SPECTRUM1505311', 'SPBio_000135', 'CHEMBL371523', '1,3-diphenyl-1,3-propandione', '1,3-diphenyl-1,3-propanedion', 'DIBENZOYLMETHANE [MART.]', 'DTXCID1021247', 'BDBM22727', 'KBio3_002841', 'NSC6266', '1,3-Diphenyl-Propan-1,3-Dion', 'HMS3091A20', 'STR01439', 'Tox21_300686', 'AC7872', 'CCG-40047', 'STK372683', 'AKOS000119639', 'CS-W010447', 'HY-W009731', '1,3-Diphenyl-1,3-propanedione, 98%', 'UPCMLD0ENAT5883819:001', 'NCGC00095298-01', 'NCGC00095298-02', 'NCGC00095298-03', 'NCGC00095298-04', 'NCGC00254594-01', 'AC-11379', 'CAS-120-46-7', 'SMR001253722', 'SY014045', 'PHENYL-.ALPHA.-HYDROXYSTYRYL KETONE', 'DB-041558', 'DIPHENYL-1,3-PROPANEDIONE, 1,3-', 'AM20020283', 'D0910', 'NS00001692', 'EN300-20083', 'Dibenzoylmethane 1,3-Diphenyl-1,3-propanedione', 'Q5272260', 'W-108476', 'BRD-K01555864-001-02-8', 'F0001-0329', 'Z104476748', 'FT-0624640', 'Dibenzoylmethane', 'Dibenzoylmethane', '120-46-7']	224.08373	3.0328800000000014	missing	mcebio	pluskal_mce_1D2_P12_id
LENZDBCJOHFCAS-UHFFFAOYSA-N	LENZDBCJOHFCAS	NC(CO)(CO)CO	NC(CO)(CO)CO	Trometamol	['Trometamol', 'TROMETHAMINE', '77-86-1', 'Tris(Hydroxymethyl)aminomethane', 'Tris', '2-Amino-2-(hydroxymethyl)propane-1,3-diol', 'Tham', 'Trisamine', 'Trizma', 'Tris buffer', 'Tris base', '2-Amino-2-(hydroxymethyl)-1,3-propanediol', 'Tromethane', 'Tris-base', 'Trisaminol', 'Pehanorm', 'Talatrol', 'Trisamin', 'Trispuffer', 'Tutofusin tris', 'Addex-tham', 'Tris-steril', 'Tris, free base', '1,3-Propanediol, 2-amino-2-(hydroxymethyl)-', 'Trimethylolaminomethane', 'Aminotrimethylolmethane', 'Aminotris(hydroxymethyl)methane', 'Tromethanmin', 'Tris (buffering agent)', 'Tris Amino', 'Tris(hydroxymethyl)methanamine', 'Tris(hydroxymethyl)methylamine', 'THAM-E', 'Tromethamolum', 'Trometamole', 'Trometamolum', '2-Amino-2-methylol-1,3-propanediol', 'Caswell No. 036', 'Trizma base', 'Tris-hydroxymethylaminomethane', 'Tri(hydroxymethyl)aminomethane', 'bakerbond(tm) cyano (cn)', 'NSC 6365', 'Methylamine, 1,1,1-tris(hydroxymethyl)-', '2-(Hydroxymethyl)-2-amino-1,3-propanediol', 'ABX (ANTIBODY EXCHANGER)', 'HSDB 3408', 'Tris-Amino', 'Methanamine, 1,1,1-tris(hydroxymethyl)-', 'Trometamolum [INN-Latin]', 'NSC-6365', 'EINECS 201-064-4', 'UNII-023C2WHX2V', 'Trometamol [INN]', 'Tris-hydroxymethyl-aminomethan', 'EPA Pesticide Chemical Code 083901', '023C2WHX2V', 'CHEBI:9754', 'WP QUAT (STRONG ANION EXCHANGER)', '2-Amino-2-hydroxymethyl-1,3-propanediol', 'DTXSID2023723', 'Tris(hydroxymethyly)amino methane', 'AI3-03948', 'NSC6365', 'MFCD00004679', '126850-03-1', '126850-06-4', '126850-08-6', 'Tromethamine [USAN:USP]', 'AMINO (NH2) NARROW-PORE MEDIA-NORMAL PHASE', 'DTXCID503723', 'tris(hydroxymethyl) aminomethane', '126850-05-3', 'Tris-(hydroxymethyl)-aminomethane', 'Trometamol(Tris),Proteomics Grade', 'EC 201-064-4', 'NSC65434', 'THAM-E COMPONENT TROMETHAMINE', '1,1,1-tris(hydroxymethyl)methanamine', 'Trometamol(Tris),for molecular biology', 'TROMETHAMINE COMPONENT OF THAM-E', 'NCGC00159412-02', 'NCGC00159412-04', 'Tris buffertris-hydroxymethyl-aminomethan', 'TROMETHAMINE (II)', 'TROMETHAMINE [II]', 'Trometamolum (INN-Latin)', 'Tromethamine (USAN:USP)', 'TROMETAMOL (MART.)', 'TROMETAMOL [MART.]', 'WLN: Q1XZ1Q1Q', '136760-04-8', 'Trometamol(Tris), inverted exclamation markY99.5%', 'TROMETHAMINE (USP-RS)', 'TROMETHAMINE [USP-RS]', 'Tromethamine [USAN]', '(tris(hydroxymethyl)aminomethane)', '[tris(hydroxymethyl)aminomethane]', 'TROMETAMOL (EP MONOGRAPH)', 'TROMETAMOL [EP MONOGRAPH]', '1, 2-amino-2-(hydroxymethyl)-', 'Triladyl', 'Trigmo base', 'TROMETHAMINE (USP MONOGRAPH)', 'TROMETHAMINE [USP MONOGRAPH]', 'MFCD00132476', 'TRIS(HYDROXY-D-METHYL)AMINO-D2-METHANE, 98 ATOM % D', 'Methanamine,1,1-tris(hydroxymethyl)-', 'Methylamine,1,1-tris(hydroxymethyl)-', 'tris(hydroxymethyl)amino methane', '.beta.-D-ribo-Hexopyranose, 1,6-anhydro-3-deoxy-2-O-(1-methylethyl)-4-O-(phenylmethyl)-', 'CAS-77-86-1', 'Tris(hydroxymethyl)aminomethane, >=99.8%', 'Tris(hydroxymethyl)aminomethane, Electrophoresis Grade', 'Tris-hydroxymethyl-aminomethan [German]', 'trometamolo', 'Tromethamin', 'Aminotri(hydroxymethyl)methane', 'tris-buffer', 'tris-amine', 'Tro.meta.mole', 'Tris(Hydroxymethyl)-Aminomethane', 'Tro.meta.mol', '1gng', 'tris base solution', '83147-39-1', 'TRS', 'Tromethamine (USP)', 'TRIS Ultrapure, EP', '1h4n', 'Trometamol (JAN/INN)', 'TROMETAMOL [JAN]', 'TROMETHAMINE [MI]', 'SCHEMBL975', 'trishydroxymethylmethylamine', 'THAM (TN)', 'TROMETHAMINE [HSDB]', 'TROMETHAMINE [INCI]', 'NCIOpen2_000263', 'NCIOpen2_001720', 'TROMETAMOL [WHO-DD]', 'TROMETHAMINE [VANDF]', 'Oprea1_677781', 'trishydroxymethyl aminomethane', 'tris-hydroxymethyl-methylamine', 'MLS000028643', 'tris hydroxymethyl aminomethane', 'tris-(hydroxymethyl)methylamine', 'Tris (hydroxymethyl)aminoethane', 'GTPL7328', 'tris (hydroxymethyl)aminomethane', '4-Anilino-1-(2-hydroxyethylamino)anthracene-9,11-dione', 'CHEMBL1200391', 'tris (hydroxymethyl) methylamine', 'HY-D0227C', 'HY-D0227D', 'HY-D0227E', 'tris (hydroxymethyl) aminomethane', 'B05BB03', 'B05XX02', '2-Amino-2-hydroxymethylpropanediol', 'HMS3652L05', 'HMS3885H09', 'tris-(hydroxymethyl)-amino-methane', 'TROMETHAMINE [ORANGE BOOK]', '2-amino-2-hydroxymethyl-propane-1', 'Tris-Base, molecular biology grade', 'BCP05578', 'HY-D0227', 'STR03166', 'Tox21_111645', 'Tox21_201646', 'Tox21_303167', 'NSC-65434', 's4176', '2-amino-2-methylol-propane-1,3-diol', 'AKOS000121321', 'Tox21_111645_1', '1,1,1-Tris(hydroxymethyl)-methylamine', 'AM90366', 'CCG-214012', 'CS-W018524', 'DB03754', 'PB47623', 'Trizma(R) base, >=99.0% (T)', 'Tris(hydroxymethyl)aminomethane, >=99%', 'NCGC00159412-03', 'NCGC00159412-05', 'NCGC00257164-01', 'NCGC00259195-01', 'BP-13394', 'SMR000059179', 'Tris(hydroxymethyl)aminomethane ACS grade', 'Tris(hydroxymethyl)aminomethane, ultrapure', '2-amino-2-[hydroxymethyl]-1,3-propandiol', 'Methanamine, 1, 1,1-tris(hydroxymethyl)-', 'Tris acidimetric, NIST(R) SRM(R) 723e', 'A0321', 'CS-0201542', 'CS-0201543', 'CS-0201544', 'FT-0611014', 'NS00002396', 'SW219208-1', 'T2516', 'TRIS-buffered saline (TBS, 10X) pH 7.4', 'TRIS-buffered saline (TBS, 10X) pH 7.6', 'TRIS-buffered saline (TBS, 10X) pH 8.0', 'TRIS-buffered saline (TBS, 20X) pH 7.4', '2-(Hydroxymethyl)-2-amino-1, 3-propanediol', '2-amino-2-(hydroxyl-methyl)propane-1,3-diol', '2-amino-2-(hydroxymethyl) propane-1,3-diol', '2-Amino-2-(hydroxymethyl)-1,3-propanediol;', '2-Amino-2-(hydroxymethyl)-propane-1,3-diol', 'EN300-21687', 'Trizma(R) base, BioUltra, >=99.8% (T)', 'Trizma(R) base, tested according to Ph.Eur.', 'Trometamol (part of FOSFOMYCIN TROMETAMOL)', 'Tromethamine, meets USP testing specifications', 'C07182', 'D00396', 'M02623', 'P17498', 'AB00443859_03', 'AB00443859_04', 'Q413961', 'Sigma 7-9(R), >=99% (titration), crystalline', 'SR-01000944234', 'Trizma(R) base, puriss. p.a., >=99.7% (T)', 'J-610076', 'SR-01000944234-1', 'Trizma(R) base, >=99.9% (titration), crystalline', 'Trizma(R) base, Vetec(TM) reagent grade, >=99%', 'W-104296', 'Tris(hydroxymethyl)aminomethane, ACS reagent, 99.9%', 'F0001-1979', 'Tris(hydroxymethyl)aminomethane, ACS reagent, >=99.8%', 'Tris(hydroxymethyl)aminomethane, Molecular Biology Grade', 'TRIS-buffered saline (TBS, 10X, high salt) pH 7.4', 'Z104509094', 'Tris(hydroxymethyl)aminomethane, p.a., ACS reagent, 99.8%', 'Tris(hydroxymethyl)aminomethane, ultrapure grade, >=99.9%', 'Trizma(R) base, puriss. p.a., buffer substance, >=99.5%', 'Trometamol, European Pharmacopoeia (EP) Reference Standard', 'Tris(hydroxymethyl)aminomethane, JIS special grade, >=99.0%', 'TRIS-buffered saline (TBS, 10X) pH 7.4, for Western blot', 'InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H', 'Trizma(R) base, anhydrous, free-flowing, Redi-Dri(TM), >=99.9%', 'Trizma(R) base, BioUltra, for molecular biology, >=99.8% (T)', 'Tromethamine, United States Pharmacopeia (USP) Reference Standard', 'EP, USP, for cell culture test,  inverted exclamation markY 99.9% (T)', 'Trizma(R) base, cell culture tested, >=99.9% (titration), crystalline', 'Trizma(R) base, BioXtra, pH 10.5-12.0 (1 M in H2O), >=99.9% (titration)', 'Trizma(R) base, Primary Standard and Buffer, >=99.9% (titration), crystalline', 'Tromethamine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Trizma(R) base, BioPerformance Certified, meets EP, USP testing specifications, cell culture tested, >=99.9% (titration)', 'Trizma(R) base, certified reference material for titrimetry, certified by BAM, according to ISO 17025, >=99.5%', 'TRIS (tromethamine)', 'trishydroxymethylaminomethane', 'TRIS-d11', '2-amino-2-(hydroxymethyl)-1, 3-propanediol', 'Tris-Mg(II)-KCl Buffer', 'Trometamina', 'Tribase', 'Tris-Magnesium(II)-Potassium Chloride Buffer', 'Buffer Salt, pH 10.5', 'BBL000011', 'STK379529', 'DB-091324', 'DS-014869', 'Tris-amino, Tromethane, Trometamol, Trisamine', 'TRIS-buffered saline (TBS, 10X, low salt) pH 8.0', 'TRIS-buffered saline (TBS, 10X), with 1% Triton X-100', '79261-03-3', '1185-53-1', 'Trometamol (hydrochloride)', 'Tris hydrochloride', 'Tris(hydroxymethyl)aminomethane hydrochloride', '2-Amino-2-(hydroxymethyl)propane-1,3-diol hydrochloride', 'Tromethamine hydrochloride', 'TRIS HCl', 'Tris-HCl', 'Trometamol hydrochloride', '2-Amino-2-(hydroxymethyl)-1,3-propanediol Hydrochloride', 'Tromethamine HCl', 'Trizma hydrochloride', '1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, hydrochloride', 'MFCD00012590', 'Trizma(R) hydrochloride', 'Tromethamine (hydrochloride)', 'DTXSID4044373', '2-Amino-2-hydroxymethyl-1,3-propanediol hydrochloride', '383V75M34E', '1185-53-1 (solid)', 'Tris chloride', '1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, hydrochloride (1:1)', 'Tris hydrochloride buffer', 'C4H12ClNO3', 'Trishydrochloride', 'TrisHCl', 'UNII-383V75M34E', 'Tris.HCl', 'Tris, Hydrochloride', 'EINECS 214-684-5', 'THAM HCl', 'Tris hydrochloric acid', 'Tromethane hydrochloride', 'tris(hydroxymethyl) aminomethane hydrochloride', 'SCHEMBL2188', 'Tris HCl, biochemical grade', 'TRIS HYDROCHLORIDE 12KG', 'Trizma(R) hydrochloride, 99%', 'CHEMBL3183206', 'DTXCID2024373', 'TRIS HCl (tris(hydroxymethyl)aminomethane hydrochloride)', 'HY-D0227A', 'HY-D0227F', 'Trizma(R) hydrochloride, >=99%', 'Trimethylolaminomethane Hydrochloride', 'Tox21_302157', 's5300', 'Tris hydrochloride solution, pH 7.2', 'Tris hydrochloride solution, pH 7.6', 'Tris hydrochloride solution, pH 7.8', 'Tris hydrochloride solution, pH 8.0', 'AKOS015900319', 'Trizma(R) Buffer substance, pH 7.0', 'Trizma(R) Buffer substance, pH 7.2', 'Trizma(R) Buffer substance, pH 7.4', 'Trizma(R) Buffer substance, pH 7.5', 'Trizma(R) Buffer substance, pH 7.6', 'Trizma(R) Buffer substance, pH 7.7', 'Trizma(R) Buffer substance, pH 7.8', 'Trizma(R) Buffer substance, pH 8.0', 'Trizma(R) Buffer substance, pH 8.1', 'Trizma(R) Buffer substance, pH 8.3', 'Trizma(R) Buffer substance, pH 8.8', 'Trizma(R) Buffer substance, pH 9.0', 'CS-W009054', 'NCGC00255774-01', 'TROMETAMOL HYDROCHLORIDE [WHO-DD]', 'AS-83427', 'BP-31026', 'SY001400', 'CAS-1185-53-1', 'tris(hydroxymethyl)methylamine hydrochloride', 'DB-041414', 'CS-0201545', 'CS-0201546', 'FT-0633430', 'T0740', 'EN300-30293', 'Tris, Hydrochloride (Molecular Biology Grade)', 'F20293', 'M02622', 'tris (hydroxymethyl) aminomethane hydrochloride', 'J-003844', 'J-507749', 'Q27256734', 'TRIS-HCl-tris-hydroxymethyl-aminomethane-hydrochloride', 'Trizma(R) hydrochloride, for electrophoresis, >=99%', '2-AMINO-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL HCL', '2-Amino-2-(hydroxymethyl)-1, 3-propanediol Hydrochloride', 'TRIS HCl (Tris(hydroxymethyl) aminomethane hydrochloride)', 'Trizma(R) hydrochloride, Vetec(TM) reagent grade, >=99%', 'Tris(hydroxymethyl)aminomethane hydrochloride solution, pH 7.2', 'Tris(hydroxymethyl)aminomethane hydrochloride solution, pH 7.4', 'Tris(hydroxymethyl)aminomethane hydrochloride solution, pH 7.6', 'Tris(hydroxymethyl)aminomethane hydrochloride solution, pH 7.8', 'Tris(hydroxymethyl)aminomethane hydrochloride solution, pH 8.0', 'Trizma(R) hydrochloride, BioUltra, for luminescence, >=99.0% (AT)', 'Trizma(R) hydrochloride, anhydrous, free-flowing, Redi-Dri(TM), >=99.0%', 'Trizma(R) hydrochloride, BioUltra, for molecular biology, >=99.0% (AT)', 'Trizma(R) hydrochloride, reagent grade, >=99.0% (titration), crystalline', 'Trizma(R) hydrochloride, BioPerformance Certified, cell culture tested, >=99.0% (titration)', 'Trizma(R) hydrochloride, BioXtra, pH 3.5-5.0 (0.5 M in H2O), >=99.0% (titration)', 'Tris(hydroxymethyl)aminomethane hydrochloride, inverted exclamation markY99%,for molecular biology', 'Trometamol', 'Trometamol (hydrochloride)', '1185-53-1']	121.073893	-2.3391999999999995	positive	mcebio	pluskal_mce_1D2_P12_id
NCEXYHBECQHGNR-UHFFFAOYSA-N	NCEXYHBECQHGNR	O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1	O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1	sulfasalazine	"['sulfasalazine', '599-79-1', 'Salicylazosulfapyridine', 'Azulfidine', 'Salazosulfapyridine', 'Sulphasalazine', 'Salazopyrin', 'Asulfidine', 'Benzosulfa', 'Salazopyridin', 'Accucol', 'Azopyrin', 'Sulcolon', 'Colo-Pleon', 'Salazopiridazin', 'Azopyrine', 'Reupirin', 'Salisulf', 'Salazosulfapyridin', 'Sulfasalazinum', 'w-t Sasp oral', 'Azulfidine EN', 'Sulfasalazin', 'Sulfasalazina', 'Sulfazalazine', 'Azulfidine EN-tabs', 'Salazosulfapiridina', 'Salazosulfapyridinum', 'Sas-500', 'SASP', '5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid', 'NSC 667219', 'S.A.S.-500', '5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid', ""4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene"", '5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid', '2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid', '5-[4-(2-Pyridylsulfamoyl)phenylazo]salicylic Acid', 'CHEBI:9334', 'NSC 203730', 'S.A.S. 500', '(E)-2-hydroxy-5-((4-(N-(pyridin-2-yl)sulfamoyl)phenyl)diazenyl)benzoic acid', 'Sulfasalazopyridine', 'MFCD00057363', 'Benzoic acid, 2-Hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]-', '3XC8GUZ6CB', 'Sulfasalazine (Azulfidine)', 'NSC-203730', 'NSC-667219', 'Benzoic acid, 2-hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)-', 'S.A.S.', '737754-28-8', 'Azosulfidin', 'DTXSID0021256', '2-hydroxy-5-{[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid', '5-[p-(2-Pyridylsulfamoyl)phenylazo]salicylic acid', '2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID', 'NSC203730', 'NSC667219', 'Salicylic acid, 5-((p-(2-pyridylsulfamoyl)phenyl)azo)-', 'NCGC00090903-01', 'Salazo-sulfapyridinum', 'CAS-599-79-1', '2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid', '2-Hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]benzoic acid', '2-hydroxy-5-[(E)-{4-[(pyridin-2-ylamino)sulfonyl]phenyl}diazenyl]benzoic acid', '5-[p-(2-Pyridylsulfamyl)phenylazo]salicylic acid', '(3Z)-6-Oxo-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]hydrazinylidene]cyclohexa-1,4-diene-1-carboxylic acid', '5-(p-(2-Pyridylsulfamoyl)phenylazo)salicylic acid', 'DTXCID401256', 'Sulfasalazinum [INN-Latin]', 'Sulfasalazina [INN-Spanish]', 'Salicylic acid, 5-[[p-(2-pyridylsulfamoyl)phenyl]azo]-', '2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid', 'Salazosulfapyridinum [INN-Latin]', 'Salazosulfapiridina [INN-Spanish]', 'SI-88', '2-Hydroxy-5-((4-(N-(pyridin-2-yl)sulfamoyl)phenyl)diazenyl)benzoic acid', '2-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid', 'Azulfidine (TN)', 'SAS', 'SMR000059146', 'Sulphasalazine, N-', 'CCRIS 4713', 'HSDB 3395', '13gs', 'SR-05000001721', 'EINECS 209-974-3', 'UNII-3XC8GUZ6CB', '5-[[p-(2-Pyridylsulfamoyl)phenyl]azo]salicylic acid', 'Sulfasalazine (USP/INN)', 'BRN 0356241', 'Iwata', 'Prestwick_848', 'Sulfasalazine [USAN:USP:INN:BAN]', 'SSZ', 'Spectrum_000998', 'Prestwick0_000520', 'Prestwick1_000520', 'Prestwick2_000520', 'Prestwick3_000520', 'Spectrum2_001216', 'Spectrum3_001364', 'Spectrum4_000347', 'Spectrum5_001443', 'SULFASALAZINE [MI]', 'CHEMBL421', 'Epitope ID:122672', 'SULFASALAZINE [INN]', 'SCHEMBL4514', 'SCHEMBL4515', 'Salazosulfapyridine (JP17)', 'SULFASALAZINE [HSDB]', 'SULFASALAZINE [IARC]', 'SULFASALAZINE [USAN]', 'SCHEMBL18490', 'BSPBio_000479', 'BSPBio_002888', 'KBioGR_000753', 'KBioGR_002314', 'KBioSS_001478', 'KBioSS_002316', 'SULFASALAZINE [VANDF]', '5-22-08-00433 (Beilstein Handbook Reference)', 'MLS000759399', 'MLS001424109', 'MLS006011702', 'BIDD:GT0161', 'DivK1c_000860', 'SPECTRUM1500552', 'SULFASALAZINE [MART.]', 'SPBio_001032', 'SPBio_002400', 'SULFASALAZINE [USP-RS]', 'SULFASALAZINE [WHO-DD]', 'SULFASALAZINE [WHO-IP]', 'BPBio1_000527', 'CHEMBL100848', 'CHEMBL242373', 'GTPL4840', 'SCHEMBL1079598', 'SCHEMBL1229516', 'CHEMBL1206016', 'SCHEMBL10289061', 'CHEBI:94500', 'HMS502K22', 'KBio1_000860', 'KBio2_001478', 'KBio2_002314', 'KBio2_004046', 'KBio2_004882', 'KBio2_006614', 'KBio2_007450', 'KBio3_002108', 'KBio3_002794', 'SALAZOSULFAPYRIDINE [JAN]', 'cMAP_000018', 'NCEXYHBECQHGNR-QZQOTICOSA-N', 'NCEXYHBECQHGNR-UHFFFAOYSA-N', 'NINDS_000860', 'OQANPHBRHBJGNZ-BKUYFWCQSA-N', 'OQANPHBRHBJGNZ-UHFFFAOYSA-N', 'HMS1569H21', 'HMS1921C05', 'HMS2051J21', 'HMS2090P13', 'HMS2092K07', 'HMS2096H21', 'HMS2232H07', 'HMS3370D16', 'HMS3393J21', 'HMS3655G07', 'HMS3713H21', 'HMS3871J13', 'HMS3884E21', 'Pharmakon1600-01500552', 'SULFASALAZINE [ORANGE BOOK]', 'BCP13311', 'SULFASALAZINE [EP MONOGRAPH]', 'Tox21_111037', 'Tox21_201239', 'Tox21_300541', 'BDBM50097125', 'BDBM50103596', 'CCG-39145', 'DL-510', 'NSC757330', 's1576', 'SULFASALAZINE [USP MONOGRAPH]', 'SULFASALAZINUM [WHO-IP LATIN]', '2-hydroxy-5-(2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acid', 'AKOS002311709', 'AKOS025116975', 'AKOS026749974', 'AKOS037515748', 'Tox21_111037_1', 'WLN: T6NJ BSWMR DNUNR DQ CVQ', 'CCG-100987', 'DB00795', 'HS-0062', 'NC00237', 'NSC-757330', 'IDI1_000860', 'SMP2_000059', 'NCGC00016518-01', 'NCGC00090903-02', 'NCGC00090903-03', 'NCGC00090903-04', 'NCGC00090903-05', 'NCGC00090903-06', 'NCGC00090903-07', 'NCGC00090903-08', 'NCGC00090903-09', 'NCGC00090903-11', 'NCGC00186644-01', 'NCGC00254313-01', 'NCGC00258791-01', 'AC-20497', 'HY-14655', 'PD087097', 'SMR004703430', 'SY052318', 'SBI-0051526.P003', 'FT-0603483', 'FT-0674746', 'NS00011872', 'S0580', 'SW196979-4', 'C07316', 'D00448', 'EN300-119546', 'H10652', 'AB00052101-04', 'AB00052101-06', 'AB00052101_07', 'AB00052101_08', 'A832559', 'Q420035', 'Q-201769', 'SR-05000001721-1', 'SR-05000001721-2', 'SR-05000001721-3', 'Sulfasalazine, analytical standard, >=98% (HPLC)', '5-[[4-(2-Pyridylsulfamoyl)phenyl]azo]salicylic acid', 'BRD-K10670311-001-06-4', 'BRD-K10670311-001-08-0', 'Q27166356', 'Q63398427', 'Sulphasalazine, Antibiotic for Culture Media Use Only', 'F2173-1125', 'Z1521554012', ""4-(Pyridyl-2-amidosulfonyl)-3''-carboxy-4''-hydroxyazobenzene"", 'Sulfasalazine, European Pharmacopoeia (EP) Reference Standard', '2-hydroxy-5-[(E)-[4-(2-pyridylsulfamoyl)phenyl]azo]benzoic acid', '5-{4-[(2-pyridylideneamino)sulfonyl]phenyldiazenyl}salicylic acid', 'Sulfasalazine, United States Pharmacopeia (USP) Reference Standard', '(E)-2-hydroxy-5-((4-(N-pyridin-2-ylsulfamoyl)phenyl)diazenyl)benzoic acid', '2-hydroxy-5-((4-(N-pyridin-2-ylsulfamoyl)phenyl)diazenyl)benzoic acid', '2-Hydroxy-5-((4-[(2-pyridinylamino)sulfonyl]phenyl)diazenyl)benzoic acid #', '2-hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid', '2-HYDROXY-5-((4-((2-PYRIDINYLAMINO)SULFONYL)PHENYL)AZO)BENZOIC ACID [WHO-IP]', '6-oxo-3-(2-[4-(n-pyridin-2-ylsulfamoyl)phenyl]hydrazono)cyclohexa-1,4-dienecarboxylic acid', 'BENZOIC ACID, 2-HYDROXY-5-(2-(4-((2-PYRIDINYLAMINO)SULFONYL)PHENYL)DIAZENYL)-', '6-oxo-3-((4-(pyridin-2-ylsulfamoyl)phenyl) hydrazinylidene]cyclohexa-1,4-diene-1-carboxylic acid', '6-oxo-3-[[4-(2-pyridinylsulfamoyl)phenyl]hydrazinylidene]-1-cyclohexa-1,4-dienecarboxylic acid', 'ALBB-033361', 'DB-017797', 'sulfasalazine', 'Sulfasalazine', '599-79-1']"	398.068491	1.93464	both	mcebio	pluskal_mce_1D2_P12_id
FEWJPZIEWOKRBE-UHFFFAOYSA-N	FEWJPZIEWOKRBE	O=C(O)C(O)C(O)C(=O)O	O=C(O)C(O)C(O)C(=O)O	DL-Tartaric acid	['DL-Tartaric acid', '2,3-Dihydroxysuccinic acid', 'tartaric acid', '2,3-Dihydroxybutanedioic acid', '526-83-0', '133-37-9', 'Racemic acid', 'Uvic acid', 'Traubensaure', 'Racemic tartaric acid', 'DL-Tartrate', 'Paratartaric acid', 'Paratartaric aicd', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-', 'Resolvable tartaric acid', 'NSC62778', 'Tartaric acid D,L', 'Baros', 'CHEBI:15674', 'dl-2,3-dihydroxybutanedioic acid', '(2RS,3RS)-Tartaric acid', 'tartrate', 'E-7050 (2S,3S)-2,3-dihydroxysuccinic acid', 'NSC 148314', 'Tartaric acid, L-(+)-', '2,3-dihydroxy-succinic acid', 'C4H6O6', '1007601-97-9', 'Butanedioic acid, 2,3-dihydroxy-(R*,R*)-(.+/-.)-', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-', 'Tartaric acid (VAN)', 'Kyselina vinna [Czech]', 'NSC155080', 'Tartaric acid [USAN:JAN]', '2,3-Dihydrosuccinic acid', '(.+-.)-Tartaric acid', 'DTXSID5046986', 'd-alpha,beta-Dihydroxysuccinic acid', 'MFCD00071626', 'NSC-148314', 'Kyselina 2,3-dihydroxybutandiova [Czech]', '(+) tartaric acid', '(-) tartaric acid', '1,2-dicarboxylic acid', 'WLN: QVYQYQVQ', '(-) D-Tartaric acid', 'Sal tartar (Salt/Mix)', 'Tartaric acid, (DL)-', 'Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, [S-(R*,R*)]-', 'Malic acid, 3-hydroxy-', '2,3-Dihydroxysuccinicacid', 'Succinic acid,3-dihydroxy', 'SCHEMBL848', 'bmse000167', 'Succinic acid,3-dihydroxy-', '(.+/-.)-Tartaric acid', 'Oprea1_827092', 'TARTARIC ACID, (L)', 'Tartaric acid, (.+-.)-', 'Butanedioic acid,3-dihydroxy-', 'CHEMBL333714', 'Dihydroxysuccinic acid, (DL)-', 'Tartaric acid, (.+/-.)-', 'DTXCID3026986', 'DTXSID501031477', 'HMS3370M15', '(+)-2,3-dihydroxybutanedioic acid', 'BCP14303', 'Tox21_302052', 'MFCD00064206', 'NSC133735', 'NSC148314', 'NSC608773', 's2997', '2,3-Dihydroxysuccinic acid, (DL)-', '3-carboxy-2,3-dihydroxypropanoic acid', 'AKOS000120086', 'AKOS016844048', 'NSC-133735', 'NSC-608773', 'SB44180', 'SB44181', 'SMP2_000051', 'd-.alpha.,.beta.-Dihydroxysuccinic acid', 'NCGC00256063-01', 'NCGC00347131-03', 'AS-10983', 'CAS-133-37-9', 'NCI60_001102', '(+)-2,3-dihydroxy-1,4-butanedioic acid', 'AM20110247', 'CS-0022654', 'FT-0624346', 'FT-0625514', 'FT-0628018', 'FT-0628243', 'FT-0656080', 'FT-0772946', 'FT-0773804', 'NS00078822', 'NS00079339', 'NS00079739', 'T0001', '(+/-)-2,3-dihydroxy-1,4-butanedioic acid', 'EN300-19175', 'A22866', 'Butanedioic acid,3-dihydroxy- [R-(R*,R*)]-', 'A829202', 'Q194322', 'Butanedioic acid,3-dihydroxy-, (R*,R*)-(.+-.)-', 'F2191-0230', 'Z104473036', '1,2-Dihydroxyethane-1,2-dicarboxylic acid;2,3-Dihydrosuccinic acid', '(2S,3S)-(-)-Tartaric acid; D(-)-Threaric acid;D(-)-Dihydroxysuccinic acid', 'Copper, mixt. with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid monopotassium salt', 'Acidum tartaricum', 'Butanedioic acid, 2,3-dihydroxy-, (2R,3R)-rel-', '868-14-4', '(2R,3R)-2,3-Dihydroxybernsteinsaeure', '1,2-Dihydroxyethane-1,2-dicarboxylic acid', 'AI3-06298', 'laevo-(+)-tartaric acid', 'dextro,laevo-tartaric acid', 'L+Tartaric Acid FCC, NF, USP', 'BBL011588', 'STK387106', 'DB-016129', 'DB-016159', 'DB-042899', '51-42-3', 'L-Epinephrine (Bitartrate)', 'Epinephrine bitartrate', 'l-Adrenaline bitartrate', 'Epinephrine acid tartrate', 'Bronitin', 'Adrenaline bitartrate', 'Adrenaline acid tartrate', 'adrenaline tartrate', 'EPINEPHRINE TARTRATE', 'l-Epinephrine bitartrate', 'D02149', 'Epinephrine d-bitartrate', '30Q7KI53AK', '16536-89-3', 'DTXSID3049415', 'Epinephrine bitartrate (Adrenalinium)', '(2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol', '(R)-4-(1-hydroxy-2-(methylamino)ethyl)benzene-1,2-diol (2R,3R)-2,3-dihydroxysuccinate', '1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-, (R)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1) (salt)', 'Bronitin Mist', 'Adrenalinetartrate', '(-)-Epinephrine (+)-bitartrate salt', '1,2-Benzenediol, 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-,(2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt)', '24351-82-4', 'L-Adrenaline tartrate', 'l-Epinephrine tartrate', 'Asthmahaler', 'Adrenaline bitartate', 'Bronkaid Mist Suspension', '(-)-Adrenaline tartrate', 'l-Adrenaline d-bitartrate', 'Primatene Mist Suspension', 'l-Epinephrine d-bitartrate', '(-)-Adrenaline bitartrate', 'Adrenaline tatrate', 'Adrenaline hydrogen tartrate', 'Adrenaline acid tartrate, l-', 'l-Adrenaline hydrogen tartrate', 'Adrenaline (as tartrate)', '(-)-Adrenaline hydrogen tartrate', '(R)-(-)-Epinephrine bitartrate', '(-)-Epinephrine (+)-bitartrate', 'EINECS 200-097-1', 'L-epinephrine hydrogen tartrate', 'UNII-30Q7KI53AK', 'NSC-756755', 'Epinephrine bitartrate [USP:JAN]', 'Asmatane mist (TN)', 'Medihaler-epi (TN)', 'epinephrinehydrogentartrate', '(-)-3,4-Dihydroxy-alpha-((methylamino)methyl)benzyl alcohol (+)-tartrate (1:1) salt', 'SCHEMBL40741', '(2R,3R)-2,3-dihydroxybutanedioic acid; 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol', 'CHEMBL1200818', 'DTXCID2029375', 'L-Epinephrine D-hydrogentartrate', 'HY-B0447A', '(-)-Epinephrine-(+)-bitartrate', 'Epinephrine bitartrate (JAN/USP)', 'HMS3884F06', 'ADRENALIN TARTRATE [WHO-IP]', 'EPINEPHRINE BITARTRATE [JAN]', 'Tox21_202839', 's2521', 'EPINEPHRINE BITARTRATE [VANDF]', 'EPINEPHRINE D-BITARTRATE [MI]', 'AKOS015951390', 'BCP9000650', 'CCG-267841', 'EPINEPHRINE BITARTRATE [USP-RS]', 'EPINEPHRINE BITARTRATE [WHO-DD]', 'NSC 756755', 'Benzyl alcohol, 3,4-dihydroxy-alpha-((methylamino)methyl)-, (-)-, tartrate (1:1), (+)-', 'CAS-51-42-3', 'ADRENALINE ACID TARTRATE [MART.]', 'NCGC00260385-01', '1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-, (theta)-, (theta-(theta,theta))-2,3-dihydroxybutanedioate (1:1) (salt)', 'ADRENALINE TARTRATE [EP MONOGRAPH]', 'BCP0726000242', 'Adrenaline Tartrate (L-Adrenaline Tartrate)', 'EPINEPHRINE BITARTRATE [ORANGE BOOK]', '(-)-Epinephrine (+)-bitartrate salt, solid', 'SW219274-2', 'EPINEPHRINE BITARTRATE [USP MONOGRAPH]', 'EPINEPHRINE HYDROGEN TARTRATE [WHO-IP]', 'D88223', 'EN300-12578730', 'EPINEPHRINI HYDROGENOTARTRAS [WHO-IP LATIN]', 'LIGNOSPAN FORTE COMPONENT EPINEPHRINE BITARTRATE', 'Q27255971', 'EPINEPHRINE BITARTRATE COMPONENT OF LIGNOSPAN FORTE', '(-)-Epinephrine (+)-bitartrate salt, tested according to Ph.Eur.', 'Adrenaline tartrate, European Pharmacopoeia (EP) Reference Standard', 'Adrenaline acid tartrate, British Pharmacopoeia (BP) Reference Standard', 'Epinephrine bitartrate, United States Pharmacopeia (USP) Reference Standard', 'Adrenaline tartrate with impurity A, European Pharmacopoeia (EP) Reference Standard', 'Epinephrine Bitartrate, Pharmaceutical Secondary Standard; Certified Reference Material', '(-)-3,4-DIHYDROXY-.ALPHA.-((METHYLAMINO)METHYL)BENZYL ALCOHOL (+)-TARTRATE (1:1) SALT.', '4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol (2R,3R)-2,3-dihydroxybutanedioate (1:1)', '(-)-Epinephrine (+)-bitartrate salt; L-Adrenaline (+)-bitartrate salt', 'DL-Tartaric acid', 'L-Epinephrine (Bitartrate)', '51-42-3']	150.016438	-2.1226	negative	mcebio	pluskal_mce_1D2_P12_id
SDUQYLNIPVEERB-QPPQHZFASA-N	SDUQYLNIPVEERB	Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1	gemcitabine	"['gemcitabine', '95058-81-4', ""2'-Deoxy-2',2'-difluorocytidine"", ""2',2'-Difluorodeoxycytidine"", ""Cytidine, 2'-deoxy-2',2'-difluoro-"", 'dFdC', '103882-84-4', 'Gemcitabine free base', ""2',2'-difluoro-2'-deoxycytidine"", 'LY188011', '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '95058-81-4 (free base)', 'NSC 613327', 'B76N6SBZ8R', 'LY 188011', '4-Amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Gamcitabine', 'Gemcitabina', 'CHEBI:175901', 'DFdCyd', 'NSC-613327', 'Gemcitabinum', 'Folfugem', 'Gemcel', 'Zefei', 'GemLip', '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Gemcitabinum [INN-Latin]', 'Gemcitabina [INN-Spanish]', 'C9H11F2N3O4', 'Gemzar (hydrochloride)', 'SR-05000001491', 'Gemcitabine (USAN/INN)', 'UNII-B76N6SBZ8R', ""2',2'-DiF-dC"", 'Gemcitabine [USAN:INN:BAN]', 'CCRIS 8984', 'MFCD00869720', 'HSDB 7567', '2vpp', 'gemcitabine (Gemzar)', '4pd5', 'GEMCITABINE [MI]', 'GEMCITABINE [INN]', ""2'-Deoxy-.beta.-D-2',2'-difluorocytidine"", 'GEMCITABINE [HSDB]', 'GEMCITABINE [USAN]', 'CHEMBL888', 'GEMCITABINE [VANDF]', 'SCHEMBL4295', 'GEMCITABINE [WHO-DD]', 'GTPL4793', 'DTXSID3040487', ""2'deoxy-2',2'-difluorocytidine"", 'BCPP000219', 'BDBM429521', 'HMS2089P10', 'HMS3715N07', '2`-Deoxy-2`,2`-difluorocytidine', 'med.21724, Compound Gemcitabine', 'DL-215', 's1714', 'AKOS015920303', ""Cytidine, 2'-deoxy-2',2'-difluoro-2'-Deoxy-.beta.-D-2',2'-difluorocytidine"", 'BCP9000721', 'CCG-221183', 'CS-0643', 'DB00441', 'GS-3582', '4-Amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl) tetrahydrofuran-2-yl]-1H-pyrimidin-2-one', 'NCGC00168784-02', 'NCGC00168784-08', 'NCGC00168784-12', 'BP-58640', 'HY-17026', 'G0544', 'NS00000342', 'SW199649-2', 'C07650', 'D02368', 'EN300-267822', 'AB01274777-01', 'AB01274777-02', 'AB01274777_05', 'AB01274777_06', 'Q414143', 'J-001056', 'SR-05000001491-1', 'SR-05000001491-2', 'BRD-K15108141-001-04-1', 'Z1741982024', '4-AMINO-1-[(2R,4R,5R)-3,3-DIFLUORO-4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDRO-2-FURANYL]-2(1H)-PYRIMIDINONE', '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'GEMCITABINE HYDROCHLORIDE', 'LY-188011', '1-(2-deoxy-2,2-difluoro-|A-D-erythropentofuranosyl)cytosine', '122111-03-9', 'Gemcitabine (hydrochloride)', 'Gemcitabine HCl', 'Gemzar', 'LY188011 hydrochloride', ""2'-Deoxy-2',2'-difluorocytidine monohydrochloride"", ""Cytidine, 2'-deoxy-2',2'-difluoro-, monohydrochloride"", '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one hydrochloride', 'Gemcitabine (as hydrochloride)', 'U347PV74IL', 'DTXSID3047849', 'CHEBI:31647', ""2',2'-Difluoro-2'-deoxycytidine hydrochloride"", 'LY-188011 HYDROCHLORIDE', '122111-03-9 (HCl)', 'DTXCID3027827', ""2'-deoxy-2',2'-difluorocytidine hydrochloride"", '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride', 'CAS-122111-03-9', 'Gemcitabine hydrochloride [USAN]', 'Gemcitabine HCL (Gemzar)', 'UNII-U347PV74IL', 'MFCD01735988', 'NCGC00168784-01', 'Gemzar (TN)', 'INFUGEM', 'Gemcitabine hydrochloride [USAN:USP]', 'Inno-D07001', 'SCHEMBL4366', 'CHEMBL1637', 'LY 188011 hydrochloride', 'MLS003915643', 'Gemcitabine hydrochloride,(S)', 'EX-A837', ""2'-Deoxy-2',2'-difluorocytidine monohydrochloride (beta-isomer)"", 'ACT06731', 'HY-B0003', 'LY-188011 . HCl', 'Tox21_112644', 'BDBM50247964', 'Gemcitabine hydrochloride (JAN/USP)', 's1149', 'GEMCITABINE HYDROCHLORIDE [MI]', 'AKOS015999730', 'Tox21_112644_1', 'CCG-267459', 'CS-0755', 'Gemcitabine HCl (Gemzar,LY188011)', 'GEMCITABINE HYDROCHLORIDE [JAN]', ""2'-Deoxy-2',2'-difluorocytidine HCL"", 'GEMCITABINE HYDROCHLORIDE [MART.]', 'GEMCITABINE HYDROCHLORIDE [VANDF]', 'NCGC00168784-03', 'AS-13656', 'BG164501', 'GEMCITABINE HYDROCHLORIDE [USP-RS]', 'GEMCITABINE HYDROCHLORIDE [WHO-DD]', 'SMR000469146', 'Gemcitabine hydrochloride, >=98% (HPLC)', 'Gemcitabine Hydrochloride,Gemzar, LY-188011', 'D01155', 'GEMCITABINE HYDROCHLORIDE [EP MONOGRAPH]', 'GEMCITABINE HYDROCHLORIDE [ORANGE BOOK]', ""2'-deoxy-2',2'-difluorocytidine, hydrochloride"", 'EN300-7361886', 'GEMCITABINE HYDROCHLORIDE [USP MONOGRAPH]', 'W-60402', 'J-700175', 'Q27114559', ""2'-DEOXY-2',2'-DIFLUOROCYTIDINE MONOHYDROCHLORIDE (.BETA.-ISOMER)"", 'Gemcitabine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Gemcitabine hydrochloride, United States Pharmacopeia (USP) Reference Standard', ""(2'R,4'R,5'R)-4-Amino-1-(3,3-difluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyridin-2-one hydrochloride"", '4-AMINO-1-((2R,4R,5R)-3,3-DIFLUORO-4-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL)PYRIMIDIN-2-ONE HYDROCHLORIDE', '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-onehydrochloride', '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one hydrochloride', 'LY 188011 (hydrochloride)', 'gemcitabine', 'Gemcitabine (hydrochloride)', '122111-03-9']"	263.071762	-0.7693200000000002	both	mcebio	pluskal_mce_1D2_P12_id
BTNNPSLJPBRMLZ-LGMDPLHJSA-N	BTNNPSLJPBRMLZ	CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N	C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N	benfotiamine	['benfotiamine', '22457-89-2', 'Benphothiamine', 'Betivina', 'Benzoylthiamine monophosphate', 'S-Benzoylthiamine O-monophosphate', 'S-Benzoylthiamine monophosphate', 'Benfotiamina', 'Benfotiaminum', '22457-89-2 (free acid)', 'S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate', 'DTXCID1025433', 'S-Benzoylthiamine-O-monophosphate', 'Benfotamine', '(Z)-S-(2-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) benzothioate', 's-[2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-(phosphonooxy)pent-2-en-3-yl] benzenecarbothioate', 'SR-01000872627', 'N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate', 'DTXSID3045433', 'CHEBI:41039', 'MFCD00057343', 'Prestwick_68', 'NCGC00016764-01', 'Biotamin (TN)', 'S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl)benzothioa', 'CAS-22457-89-2', 'Prestwick2_000654', 'Prestwick3_000654', 'Benfotiamine (JAN/INN)', 'BSPBio_000687', 'SCHEMBL188070', 'BPBio1_000757', 'CHEMBL4303665', 'SCHEMBL19184708', 'BTNNPSLJPBRMLZ-LGMDPLHJSA-N', 'HMS1570C09', 'HMS2097C09', 'HMS3714C09', 'Tox21_110597', 'STL453586', 'AKOS015920320', 'Tox21_110597_1', 'AC-8280', 'CCG-220654', 'DB11748', 'NCGC00016764-04', 'NCGC00179477-01', '(3Z)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]carbonylamino}-3-(phenylcarb onylthio)pent-3-enyl dihydrogen phosphate', '775256-41-2', 'NS00009727', 'D01255', 'EN300-21694383', 'SR-01000872627-1', 'SR-01000872627-2', '{[(3Z)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(Z)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid', 'S-[(2Z)-2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-(phosphonooxy)pent-2-en-3-yl] benzenecarbothioate', 's-{(1z)-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino]-1-[2-(phosphonooxy)ethyl]-1-propenyl} benzenecarbothioate', 'S-{(1Z)-2-[[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino]-1-[2-(phosphonooxy)ethyl]-1-propenyl} benzenecarbothioate, AldrichCPR', 'A15020', 'benfotiamine', 'Benfotiamine', '22457-89-2']	466.107592	2.08538	both	mcebio	pluskal_mce_1D2_P12_id
LVDKZNITIUWNER-UHFFFAOYSA-N	LVDKZNITIUWNER	O=[N+]([O-])C(Br)(CO)CO	O=[N+]([O-])C(Br)(CO)CO	bronopol	['bronopol', '52-51-7', '2-Bromo-2-nitro-1,3-propanediol', '2-Bromo-2-nitropropane-1,3-diol', 'Bronosol', 'Bronocot', 'Bronidiol', 'Bronopolu', 'Bronotak', 'Lexgard bronopol', 'Onyxide 500', 'Bronopolum', '1,3-Propanediol, 2-bromo-2-nitro-', '2-Nitro-2-bromo-1,3-propanediol', 'Caswell No. 116A', 'BNPD', 'MFCD00007390', 'beta-Bromo-beta-nitrotrimethyleneglycol', 'NSC 141021', 'Bronopolum [INN-Latin]', 'HSDB 7195', 'EINECS 200-143-0', 'UNII-6PU1E16C9W', 'EPA Pesticide Chemical Code 216400', 'NSC-141021', 'BRN 1705868', '6PU1E16C9W', 'DTXSID8024652', 'CHEBI:31306', 'AI3-61639', '2-Bromo-2-nitropropan-1,3-diol', 'DTXCID904652', 'EC 200-143-0', 'C3H6BrNO4', 'NCGC00164057-01', 'Bronopolum (INN-Latin)', 'BRONOPOL (MART.)', 'BRONOPOL [MART.]', 'Bronopolu [Polish]', 'Bioban', 'Myacide AS', 'Myacide AS plus', 'Myacide BT', 'CAS-52-51-7', 'Bronopol [INN:BAN:JAN]', 'Myacide Pharma BP', 'Canguard 409', 'BNPK', 'Nalco 92RU093', 'UN3241', 'Remain Silver', 'Remain Gold', 'Bronopol solution', 'Gold-Bloc', 'Soft Tuch', '2-Bronopol', 'Gil Sani-Guard', 'Bronopol Teat Dip', 'QM Gold', 'Ultra-Soft Barrier', '2-bromo-2-nitro-propane-1,3-diol', '1,2-Bromo-2-nitropropane-1,3-diol', 'Medic Booster Barrier', 'Bronopol (JAN/INN)', 'BRONOPOL [HSDB]', 'BRONOPOL [INN]', 'BRONOPOL [JAN]', 'BRONOPOL [MI]', 'BRONOPOL [VANDF]', 'WLN: WNXE1Q1Q', '1, 2-bromo-2-nitro-', '2-Bromo-2-nitropropane-1,3-diol (Bronopol)', 'BRONOPOL [WHO-DD]', 'SCHEMBL23260', 'TDX-84', 'Bioban BNPD-40 (Salt/Mix)', 'CHEMBL1408862', 'SCHEMBL16556987', 'LVDKZNITIUWNER-UHFFFAOYSA-', 'AMY8948', '2-Bromo-2-nitropropane-1,3-diol [UN3241] [Flammable Solid]', 'HY-B1217', 'Tox21_112079', 'Tox21_300126', 'BDBM50248122', 'NSC141021', 's4553', '2-bromanyl-2-nitro-propane-1,3-diol', 'AKOS003606838', 'CCG-213823', 'CS-4699', 'DB13960', 'AST Inc. PRO-4 BARRIER TEAT DIP', 'USEPA/OPP Pesticide Code: 216400', 'NCGC00164057-02', 'NCGC00164057-03', 'NCGC00253984-01', 'AS-11889', '2-Bromo-2-nitro-1,3-propanediol, 98%', 'AST Inc. PRO-4 SANITIZING TEAT DIP', '.beta.-Bromo-.beta.-nitrotrimethyleneglycol', 'B1247', 'Bronopol, PESTANAL(R), analytical standard', 'NS00003792', 'SFP INC. TD-44 SANITIZING TEAT DIP', 'D01577', 'E85247', 'EN300-141420', 'AB01563195_01', '2-BROMO-2-NITROPROPANE-1,3-DIOL [INCI]', 'A829125', 'SR-01000944249', 'Q-200765', 'Q2462902', 'SR-01000944249-1', 'SFP INC. TD-44 BARRIER SANITIZING POST TEAT DIP', 'InChI=1/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2', '2-bromo-2nitro-1,3-propanediol', '2-bromo-2-nitro-1,3-propandiol', 'ALBB-031641', 'DB-027831', 'FT-0611399', 'BNPD; BNPK', 'bronopol', 'Bronopol', '52-51-7']	198.94802	-0.6611	negative	mcebio	pluskal_mce_1D2_P13_id
JZCREVMHGYOLRL-INIZCTEOSA-N	JZCREVMHGYOLRL	COc1c(-n2cnc(C)c2)ccc(-c2nnc(NC(C)c3ccc(F)cc3)c(C)c2)n1	COc1c(-n2cnc(C)c2)ccc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)c(C)c2)n1	BPN-15606	['BPN-15606', '1914989-49-3', 'SCHEMBL17714376', 'AKOS040732640', 'AT40389', 'MS-27318', 'HY-117482', 'CS-0066177', 'N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-4-methylpyridazin-3-amine', 'BPN-15606', 'BPN-15606', '1914989-49-3']	418.191738	3.084760000000001	positive	mcebio	pluskal_mce_1D2_P13_id
UHDGCWIWMRVCDJ-CCXZUQQUSA-N	UHDGCWIWMRVCDJ	Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	cytarabine	['cytarabine', '147-94-4', 'Ara-C', 'Cytosine arabinoside', 'Aracytidine', 'Arabinocytidine', 'Cytarabinoside', 'Spongocytidine', 'Aracytin', 'Cytosar-U', 'Depocyt', 'Alexan', 'Udicil', 'Arabinofuranosylcytosine', 'Arabitin', 'Aracytine', 'Cytarabina', 'Tarabine', 'Arafcyt', 'Erpalfa', '1-beta-D-Arabinofuranosylcytosine', 'arabinocytosine', 'Cytarabinum', 'DepoCyte', 'Arabinosylcytosine', 'Cytarabin', 'Cytosar', 'Cytosine beta-D-arabinofuranoside', 'Cytosinearabinoside', 'Citarabina', 'Depocyt (liposomal)', 'beta-D-Arabinosylcytosine', 'Cytosine arabinofuranoside', 'Cytosine beta-D-arabinoside', '4-Amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Cytarabinum [INN-Latin]', 'Arabinoside C', '1beta-D-Arabinosylcytosine', 'Citarabina [INN-Spanish]', 'Cytosine-1-beta-D-arabinofuranoside', 'AraC', 'Cytosine arabinose', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone', '1beta-Arabinofuranasylcytosine', 'Iretin', 'Cytosine 1-beta-D-arabinofuranoside', '1beta-D-Arabinofuranosylcytosine', '1-beta-D-Arabinofaranosylcytosine', 'beta-Arabinosylcytosine', 'Ara-Cytidine', 'U 19920A', 'Beta-cytosine arabinoside', 'Cytosine-beta-arabinoside', 'Cytosine-beta-D-arabinofuranoside', 'cytarabine liposome', '1-Arabinofuranosylcytosine', 'CHX 3311', 'CCRIS 913', 'U-19,920', '4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one', 'Arabinofuranosyl Cytidine', 'Cytosine, 1-beta-D-arabinosyl-', '1-beta-D-Arabinosylcytosine', 'HSDB 3049', '1-beta-D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone', 'EINECS 205-705-9', '1-(arabinofuranosyl)cytosine', 'Cyclocide', 'Cytosine, 1-beta-D-arabinofuranosyl-', 'NSC 287459', 'UNII-04079A1RDZ', '1-beta-arabinofuranosylcytosine', 'U-19920', 'Cytosine |A-D-Arabinofuranoside', 'DTXSID3022877', 'CHEBI:28680', 'AI3-52329', '(beta-D-Arabinofuranosyl)cytosine', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin', '04079A1RDZ', '2(1H)-Pyrimidinone, 4-amino-1-beta-D-arabinofuranosyl-', 'MFCD00066487', 'CHEMBL803', 'NSC-287459', 'MK 8242', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinon', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', 'C9H13N3O5', 'DTXCID702877', '2(1H)-Pyrimidinone, 4-amino-1-.beta.-D-arabinofuranosyl-', 'AR3', 'Cytonal', 'NCI-C04728', 'VYXEOS COMPONENT CYTARABINE', '1-beta-D-arabinofuranosyl-cytosine', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidine', 'AC-1075', 'beta-Ara C', 'Cytarabine [USAN:USP:INN:BAN:JAN]', 'NCGC00093356-03', '2(1H)-Pyrimidinone, 4-amino-1-y-D-arabinofuranosyl- [CAS]', 'Cytarbel', '(Arabinofuranosyl)cytosine', 'Cytarabinum (INN-Latin)', 'Citarabina (INN-Spanish)', 'CYTARABINE (MART.)', 'CYTARABINE [MART.]', 'CYTARABINE (USP-RS)', 'CYTARABINE [USP-RS]', 'Citozar', 'ara-Cytosine', 'Cytosine arabinoside (VAN)', 'Tarabine PFS', 'CYTARABINE (EP MONOGRAPH)', 'CYTARABINE (USP IMPURITY)', 'CYTARABINE [EP MONOGRAPH]', 'CYTARABINE [USP IMPURITY]', 'Cytosine-1-beta-arabinofuranoside', 'CYTARABINE (USP MONOGRAPH)', 'CYTARABINE [USP MONOGRAPH]', 'Ara-cell', 'Cytarabine (USAN:USP:INN:BAN:JAN)', 'cytarabine liposome injection', 'Arabinosyl Cytosine', 'Cytosine, beta-D-arabinoside', 'CAS-147-94-4', 'SMR000449317', 'Depocyt (TN)', 'Arabinoside, Cytosine', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Cytosine b-D-arabinofuranoside', 'Cytartbine', 'Arabine', '1-.beta.-D-Arabinofuranosylcytosine', 'Cytarabine; 4-amino-1-beta-d-arabinofuranosylpyrimidin-2(1H)-one', 'SR-01000075773', 'NSC287459', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinon [Czech]', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin [Czech]', '1-(beta-d-arabinofuranosyl)cytosine', '1-.beta.-D-arabinofuranosyl-cytosine', '4-Amino-1-b-D-arabinofuranosyl-2-(1H)-pyrimidinone', 'U-19920 A', 'cytarabine ocphosphate', '1-beta-D-Arabinofuranosylcytosine, Cytosine Arabinoside', 'beta -arabinosylcytosine', 'CYTARABINE [MI]', 'U 19920', 'CYTARABINE [INN]', 'CYTARABINE [JAN]', 'CYTARABINE [HSDB]', 'CYTARABINE [USAN]', 'beta -cytosine arabinoside', 'beta -D-arabinosylcytosine', 'Cytosine-beta -arabinoside', 'CYTARABINE [VANDF]', 'SCHEMBL3140', '1beta -D-Arabinosylcytosine', 'CYTARABINE [WHO-DD]', 'CYTARABINE [WHO-IP]', 'BIDD:PXR0139', 'Lopac0_000316', 'MLS000758310', 'MLS001066340', 'MLS001424023', '1-beta-D-Arabinosyl-Cytosine', 'BIDD:GT0371', 'CYTARABINE [EMA EPAR]', 'Cytosine, beta -D-arabinoside', '1beta -Arabinofuranasylcytosine', 'Cytarabine (JP17/USP/INN)', 'GTPL4827', '1-ss-D-Arabinofuranosylcytosine', '2(1H)-Pyrimidinone, 4-amino-1beta-D-arabinofuranosyl-', 'CYTARABINE [ORANGE BOOK]', 'SCHEMBL22591193', 'SCHEMBL23152019', '1beta -D-Arabinofuranosylcytosine', 'BETA-CYTOSINE, ARABINOSIDE', 'L01BC01', 'Cytosine, 1-beta -D-arabinosyl-', '1-beta -d-arabinofuranosylcytosine', '1-beta-D-arabinofuranosyl cytosine', 'Cytosine-beta -D-arabinofuranoside', 'HMS2051K19', 'HMS2090A18', 'HMS2230M16', 'HMS3713N12', '1-beta -D-Arabinofaranosylcytosine', 'CYTARABINE LIPOSOME [VANDF]', 'CYTARABINUM [WHO-IP LATIN]', 'BCP02876', 'Tox21_111203', 'Tox21_301971', 'BDBM50087289', 'CCG-51297', 's1648', 'AKOS007930145', 'AKOS015896896', 'AM84428', 'Cytosine, 1-beta -D-arabinofuranosyl-', 'DB00987', 'KS-5063', 'NC00070', 'SDCCGSBI-0050304.P002', 'NCGC00093356-04', 'NCGC00093356-05', 'NCGC00093356-06', 'NCGC00093356-19', 'NCGC00142483-02', 'NCGC00255381-01', '1(BETA-D-ARABINOFURANOSYL)CYTOSINE', 'BA164339', 'HY-13605', 'SRI-10828-19', 'SRI-10828-20', 'SRI-10828_24', 'WR-28453', 'SL-000002', 'U 19,920A', 'C2035', 'NS00005949', 'SW197450-5', 'C02961', 'D00168', 'EN300-118320', '1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C', 'A808710', 'Q180983', 'SR-01000721860', 'J-520199', 'J-700005', 'J-700166', 'SR-01000075773-3', 'SR-01000075773-5', 'SR-01000721860-6', 'U 19,920', '1-beta -D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone', '2(1H)-Pyrimidinone, 4-amino-1- -D-arabinofuranosyl', 'BRD-K33106058-001-07-7', 'BRD-K33106058-003-20-6', '1-BETA-D-ARABINOSYL-4-AMINO-2(1H)PYRIMIDINONE', '2(1H)-Pyrimidinone, 4-amino-1beta -D-arabinofuranosyl-', 'Cytosine -D-arabinofuranoside;Cytosine Arabinoside;Ara-C', 'Z1511499171', '2(1H)-Pyrimidinone, 4-amino-1-beta -D-arabinofuranosyl-', 'Cytarabine, European Pharmacopoeia (EP) Reference Standard', 'Cytarabine, United States Pharmacopeia (USP) Reference Standard', 'Cytosine beta-D-arabinofuranoside, crystalline, >=90% (HPLC)', 'Cytosine beta-D-arabinofuranoside, Vetec(TM) reagent grade, 90%', 'Cytarabine, Pharmaceutical Secondary Standard; Certified Reference Material', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'Cytosine -D-arabinofuranoside hydrochloride;Cytosine Arabinoside hydrochloride;Ara-C hydrochloride', '69-74-9', '(non-labelled)Cytarabine-13C-15N2', 'Cytosine β-D-arabinofuranoside; Cytosine Arabinoside; Ara-C', 'cytarabine', 'Cytarabine', '147-94-4']	243.085521	-2.0437199999999995	both	mcebio	pluskal_mce_1D2_P13_id
BRBRXNGJZMGEHY-UHFFFAOYSA-N	BRBRXNGJZMGEHY	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4n[nH]c(C)c4cc3)n2)cc1	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4n[nH]c(C)c4cc3)n2)cc1	VEGFR-2-IN-6	['VEGFR-2-IN-6', '444731-47-9', '2-Methyl-5-((4-(methyl(3-methyl-1H-indazol-6-yl)amino)pyrimidin-2-yl)amino)benzenesulfonamide', 'starbld0004454', 'SCHEMBL589388', 'SCHEMBL15997518', 'AKOS040755618', '2-methyl-5-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide', 'MS-27440', 'PD157417', 'HY-131658', 'CS-0138276', 'VEGFR-2-IN-6', 'VEGFR-2-IN-6', '444731-47-9']	423.147744	0.96035	both	mcebio	pluskal_mce_1D2_P13_id
DCOPUUMXTXDBNB-UHFFFAOYSA-N	DCOPUUMXTXDBNB	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	diclofenac	['diclofenac', '15307-86-5', 'Diclofenac acid', 'dichlofenac', 'Diclofenacum', 'Diclophenac', 'Diclofenaco', '2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid', 'ProSorb-D', 'Diclofenac resinate', 'Voltarol', 'Diclofenac free acid', 'Zorovolex', 'Zorvolex', '2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', 'Diclofenamic acid', '2-(2,6-Dichloroanilino)phenylacetic Acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid', 'CHEBI:47381', 'HSDB 7234', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-', 'EINECS 239-348-5', 'Solaraze', 'UNII-144O8QL0L1', 'BRN 2146636', 'Voltaren-XR', 'ACETIC ACID, (o-(2,6-DICHLOROANILINO)PHENYL)-', '144O8QL0L1', 'LAS41007', 'LAS-41007', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid', 'CHEMBL139', '{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', '2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID', '[2-(2,6-Dichloroanilino)phenyl]acetic acid', 'DTXSID6022923', 'EC 239-348-5', '15307-86-5 (free)', 'Olfen', '2-[2-(2,6-dichlorophenyl)aminophenyl]ethanoic acid', 'MFCD00056694', 'Dicrofenac', 'Solaraze (TN)', 'DICLOFENAC (MART.)', 'DICLOFENAC [MART.]', '(O-(2,6-DICHLOROANILINO)PHENYL)ACETIC ACID', 'Enfenamic acid; N-Phenethylanthranilic acid; RH 8', '2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid', '(2-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETIC ACID', '2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetic Acid (Diclofenac)', 'Diclofenacum [INN-Latin]', 'Diclofenaco [INN-Spanish]', 'DIF', '(2-(2,6-dichloroanilino)phenyl)acetic acid', 'ACECLOFENAC IMPURITY A (EP IMPURITY)', 'ACECLOFENAC IMPURITY A [EP IMPURITY]', '(2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD)', 'Diclofenac [USAN:INN:BAN]', 'ISV-205', 'Zorvolex (TN)', '57 - Pharmaceuticals', 'Spectrum_000930', 'DICLOFENAC [MI]', 'S17 - Pharmaceuticals', 'DICLOFENAC [INN]', '128402-48-2', 'Diclofenac (USAN/INN)', 'Prestwick0_000594', 'Prestwick1_000594', 'Prestwick2_000594', 'Prestwick3_000594', 'Spectrum2_000991', 'Spectrum3_000385', 'Spectrum4_000506', 'Spectrum5_000867', 'DICLOFENAC [HSDB]', 'DICLOFENAC [USAN]', 'DICLOFENAC [VANDF]', 'Epitope ID:116873', 'AM01 - Analgesic mixture', 'SCHEMBL2799', 'DICLOFENAC [WHO-DD]', 'Lopac0_000441', 'Oprea1_011155', 'BSPBio_000468', 'BSPBio_002169', 'KBioGR_001051', 'KBioGR_002306', 'KBioSS_001410', 'KBioSS_002308', 'MLS006011795', 'BIDD:GT0380', 'DivK1c_000272', 'DivK1c_000402', 'SPBio_001081', 'SPBio_002687', 'BPBio1_000516', 'DTXCID802923', 'GTPL2714', 'DICLOFENAC [ORANGE BOOK]', 'BDBM13066', 'HMS501E04', 'KBio1_000272', 'KBio1_000402', 'KBio2_001410', 'KBio2_002306', 'KBio2_003978', 'KBio2_004874', 'KBio2_006546', 'KBio2_007442', 'KBio3_001389', 'KBio3_002786', 'M01AB05', 'M02AA15', 'S01BC03', '2b17', 'cMAP_000014', 'NINDS_000272', 'NINDS_000402', 'HMS2090C10', 'HMS3886F09', 'BCP09087', 'BCP13860', 's6073', 'AKOS001579542', 'DB00586', 'KS-1258', 'IDI1_000272', 'IDI1_000402', 'NCGC00021125-01', 'NCGC00021125-02', 'NCGC00021125-11', 'AC-27673', 'HY-15036', 'o-(2,6-dichloroanilino)phenylacetic acid', 'SMR001550371', 'SY038623', 'SBI-0051341.P003', 'Diclofenac 1000 microg/mL in Acetonitrile', 'D3748', 'FT-0624731', 'FT-0666643', 'NS00000212', 'UNM000001216103', '[2-(2,6-Dichloroanilino)phenyl]acetic acid #', 'C01690', 'D07816', 'EN300-119509', 'H10425', '[o-(2,6-dichloro-anilino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetic acid', 'AB01275502-01', 'AB01275502_02', '2-(2-(2,6-dichlorophenylamino)phenyl)acetic acid', '2-[(2,6-dichlorophenyl)amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)amino]-phenyl-acetic acid', 'Q244408', '[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)-amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)-amino]-phenyl-acetic acid', '2-[2-(2,6-dichlorophenylamino)phenyl]-acetic acid', 'SR-01000003041-3', '2-[2-(2,6-dichlorophenylamino)-phenyl]-acetic acid', 'BRD-K08252256-236-05-6', 'BRD-K08252256-236-17-1', 'Z57664869', 'F0722-0745', 'Arthrotec', 'STK984493', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid.', 'diclofenac', 'Diclofenac', '15307-86-5']	295.016684	3.5481700000000016	missing	mcebio	pluskal_mce_1D2_P13_id
WTQYWNWRJNXDEG-UHFFFAOYSA-N	WTQYWNWRJNXDEG	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2	17659-49-3	['17659-49-3', 'racanisodamine', '6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate', 'anisodamine', 'Raceanisodamine', '6-Hydroxy hyoscyamine', '6-Hydroxyhyoscyamine', '55869-99-3', '6-beta-hydroxyhyoscyamine', '(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate', 'SR-01000161872', '(-)-Anisodamine', '[(3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate', '134355-54-7', '39459-41-1', '7beta-Hydroxyhyoscyamine', 'WTQYWNWRJNXDEG-UHFFFAOYSA-', 'WTQYWNWRJNXDEG-UHFFFAOYSA-N', '[(1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate', '[(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate', 'BCP13929', 'BCP13930', 'HY-N2064', 'BBL012335', 'CCG-18441', 'MFCD03764601', 's5705', 'STK064395', 'AKOS001660518', 'AKOS005388168', 'AC-3381', 'NCGC00095248-01', 'NCGC00095248-02', 'DS-19740', 'CS-0018553', 'EU-0041704', 'O11598', 'A919268', 'SR-01000161872-3', 'SR-01000161872-5', '(1R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '3-Hydroxy-2-phenyl-propionic acid 6-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester', '6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl3-hydroxy-2-phenylpropanoate', '(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate', '7(c)micro-hydroxyhyoscyamine;Raceanisodamine; alpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester; Tropic acid 6-hydroxy-3-tropanyl ester', 'InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3', '7b-Hydroxyhyoscyamine', 'FT-0697836', 'FT-0774891', 'alpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl ester', '17659-49-3', 'Racanisodamine', '17659-49-3']	305.162708	0.8469899999999992	positive	mcebio	pluskal_mce_1D2_P13_id
LHXDLQBQYFFVNW-OIBJUYFYSA-N	LHXDLQBQYFFVNW	CC12CCC(C1)C(C)(C)C2=O	CC1(C)C(=O)[C@]2(C)CC[C@H]1C2	EINECS 232-107-5	['EINECS 232-107-5', '( -)-Fenchone', '(-)-1,3,3-Trimethyl-2-norbornanone', '(1R)-(-)-Fenchone', '(1R,4S)-(-)-Fenchone', '(1R,4S)-fenchan-2-one', '(1R,4S)-fenchone', '232-107-5', '7787-20-4', 'fenchone, (1R)-isomer', 'l-alpha-Fenchone', 'L-Fenchone', '(-)-Fenchone', '(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one', '(1R)-fenchone', 'Fenchone, (-)-', '1,3,3-Trimethylnorcamphor', 'Fenchon', '(1R,4S)-(+)-fenchone', 'K6G5Y2Y3Q2', 'Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1R,4S)-', '4Q6W8568TG', '3,3-Dimethyl-8,9-dinorbornan-2-one', 'Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-, (1R,4S)-', '1,3,3-Trimethyl-2-norcamphanone', 'MFCD00151104', '1,3,3-Trimethylnorbornan-2-one', 'Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-', 'UNII-K6G5Y2Y3Q2', 'NSC 8896', 'NSC-8896', 'CCRIS 8093', 'NSC 122687', 'NSC-122687', 'Fenchon [German]', '(+-)-Fenchone', '(+/-)-fenchone', 'FENCHONE, L-', 'L-Fenchone, >=98%', '(R)-Fenchone; L-(-)-Fenchone; L-Fenchone; l-Fenchone', 'L-(-)-FENCHONE', 'L-.ALPHA.-FENCHONE', 'SCHEMBL527930', 'UNII-4Q6W8568TG', 'FEMA NO. 4519', 'FENCHONE, (+/-)-', 'CHEBI:36612', 'Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1R)-', 'DTXSID30884431', 'LHXDLQBQYFFVNW-OIBJUYFYSA-N', 'Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1theta)-', '(-)-Fenchone, analytical standard', 'HY-N5132', '(1R)-(-)-Fenchone, >=98%', 'AKOS040760398', 'LMPR0102120031', 'BRN 1861492', '(-)-Fenchone 100 microg/mL in Methanol', 'AI3-00736', 'CS-0032516', 'NS00123141', 'EN300-112064', '2-07-00-00093 (Beilstein Handbook Reference)', 'Q27116898', 'Z1255402987', '2-NORBORNANONE, 1,3,3-TRIMETHYL-, (1R,4S)-(-)-', '(1R,?4S)?-1,?3,?3-?Trimethylbicyclo[2.2.1]?heptan-?2-?one', '(1S,4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one', '1,3,3-Trimethyl-2-norbornanone', 'laevo-fenchone', 'EINECS 232-107-5', '(-)-Fenchone', '7787-20-4']	152.120115	2.401700000000001	missing	mcebio	pluskal_mce_1D2_P13_id
VCMIHDDYZTYYJC-JPLJXNOCSA-N	VCMIHDDYZTYYJC	CC(C)CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCN=C(N)N)C(N)=O)C(C)C	CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C	GLP-1(32-36)amide	['GLP-1(32-36)amide', '1417302-71-6', 'HY-P3102', 'AKOS040756104', 'MS-30309', 'CS-0145245', 'G17669', '(2S)-6-amino-N-[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide', 'GLP-1(32-36)amide', 'GLP-1(32-36)amide', '1417302-71-6']	570.396565	-2.7457000000000003	missing	mcebio	pluskal_mce_1D2_P13_id
SWTMOFFYOXKQNN-KRQFVHPKSA-N	SWTMOFFYOXKQNN	CCCC(=O)Nc1nc(=O)c2c([nH]1)n(C1OC3COP(=O)(O)OC3C1OC(=O)CCC)cn2	CCCC(=O)Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@@H]3COP(=O)(O)O[C@H]3[C@H]1OC(=O)CCC)cn2	51116-00-8	"['51116-00-8', 'Dibutyryl-cGMP (sodium)', 'EINECS 256-992-2', ""Guanosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate, monosodium salt"", 'sodium;[(4aR,6R,7R,7aR)-6-[2-(butanoylamino)-6-oxo-1H-purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate', 'Dibutyryl-cgmp sodium salt', 'Dibutyryl-Cyclic GMP (sodium salt)', 'HY-130354', 'CS-0107427', ""n2,2'-O-Dibutyrylguanosine 3':5'-cyclic monophosphate sodium salt"", ""Guanosine 3',5'-cyclic Monophosphate, N(2),2'-O-Dibutyryl-, Sodium Salt - CAS 51116-00-8"", 'Bt2cGMP (sodium)', '51116-00-8', 'Dibutyryl-cGMP (sodium)', '51116-00-8']"	485.131164	1.074159999999999	both	mcebio	pluskal_mce_1D2_P13_id
XAUDJQYHKZQPEU-KVQBGUIXSA-N	XAUDJQYHKZQPEU	Nc1nc(=O)n(C2CC(O)C(CO)O2)cn1	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1	Decitabine	"['Decitabine', ""5-Aza-2'-deoxycytidine"", '2353-33-5', 'Dacogen', ""2'-Deoxy-5-azacytidine"", '5-Azadeoxycytidine', 'AzadC', '5-aza-CdR', '5-aza-dC', 'Dezocitidine', '5-Aza-deoxycytidine', '5-AZAdC', '2-deoxyazacytidine', 'Dac', 'NSC 127716', '4-amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one', '2-Desoxy-5-azacytidine', 'NSC-127716', 'CCRIS 8227', 'DTXSID7030432', 'UNII-776B62CQ27', 'CHEBI:50131', '5A2dc', '4-Amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-s-triazin-2(1H)-one', '5-aza-2-deoxycytidine', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one', 'EINECS 219-089-4', 'MFCD00043011', '776B62CQ27', 'BRN 0617982', 'JNJ 30979754', 'JNJ-30979754', '4-Amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one', 'MLS001332587', 'ASTX-727', 'DTXCID5010432', 'INQOVI COMPONENT DECITABINE', 'ASTX727 COMPONENT DECITABINE', 'DECITABINE COMPONENT OF INQOVI', 'ASTX-727 COMPONENT DECITABINE', 'SMR000857076', 'DECITABINE (MART.)', 'DECITABINE [MART.]', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one', '4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one', '1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-', 'Alpha-Decitibine', 'AzadC compound', 'NSC127716', 'Compound, AzadC', 's-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-', '5 Azadeoxycytidine', '5AzadC', 'Dacogen (TN)', 'CAS-2353-33-5', ""5-Aza-2'-deoxy Cytidine"", 'C8H12N4O4', 'NCGC_5ADOC', ""2' Deoxy 5 azacytidine"", ""5 Aza 2' deoxycytidine"", 'Decitabine (USAN/INN)', 'decitabinum', 'Decitabina', 'Decitabine [USAN:INN:BAN]', ""5-Aza-2'-deoxycytidine;NSC 127716"", 'NCGC00166088-01', 'Decitabine- Bio-X', 'deoxy-5-azacytidine', 'Decitabine, Free Base', 'DECITABINE [MI]', 'DECITABINE [INN]', ""2'-desoxy-5-azacytidine"", 'DECITABINE [USAN]', 'DECITABINE [VANDF]', 'MolMap_000063', 'E-7373', 'SCHEMBL4006', 'DECITABINE [WHO-DD]', 'MLS001332588', 'MLS006010136', 'cid_451668', 'GTPL6805', 'CHEMBL1201129', 'DECITABINE [ORANGE BOOK]', 'BDBM96274', 'EX-A961', 'L01BC08', 'XAUDJQYHKZQPEU-KVQBGUIXSA-N', 'HMS2235O03', 'HMS3413L07', 'HMS3677L07', '105597-46-4', '22432-95-7', 'AMY33354', 'BCP02870', 'HY-A0004', ""5-Aza-2'-deoxycytidine, >=97%"", 'Tox21_112311', '4-Amino-1-(2-deoxy-beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one', 'HB1356', 's1200', ""5-aza-2'-deoxycytidine (Decitabine)"", '4-Amino-1-(2-deoxy-?-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one', 'AKOS015895047', 'Inqovi  (decitabine +  cedazuridine)', 'Tox21_112311_1', 'AC-1135', 'BCP9000593', 'CCG-208143', 'CS-0372', 'DB01262', '1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-', 'ASTX727 (decitabine +  cedazuridine)', 'Decitabine (NSC127716; 5AZA-CdR)', 'NCGC00166088-02', 'NCGC00166088-05', 'AS-17558', 'BA164359', 'BCP0726000271', 'SW218076-2', 'D03665', 'EN300-269341', '5-Aza-2 inverted exclamation marka-deoxycytidine', 'AB00918337-07', 'AB00918337_08', 'SR-01000838879', 'J-700084', 'Q1181878', 'SR-01000838879-4', 'Z2467077030', 'decitabine (2 inverted exclamation marka-deoxy-5-azacytidine).cd', '1,3, 5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy--D-erythro-pentofuranosyl)-', '4-AMINO-1-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-S-TRIAZIN-2(1H)-ONE', '4-Amino-1-(2-deoxy-beta-D-erythro-pento furanosyl)-1,3,5-triazin-2(1H)-one', '4-Amino-1-((2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one', 'ACT00147', 'DB-029060', ""5-Aza-2'-deoxycytidine; 5-AZA-CdR; NSC 127716"", 'Decitabine', 'Decitabine', '2353-33-5']"	228.085855	-1.6195200000000003	missing	mcebio	pluskal_mce_1D2_P13_id
IPEHBUMCGVEMRF-UHFFFAOYSA-N	IPEHBUMCGVEMRF	NC(=O)c1nccnc1	NC(=O)c1nccnc1	pyrazinamide	['pyrazinamide', 'pyrazinecarboxamide', '98-96-4', 'pyrazine-2-carboxamide', 'Zinamide', 'Aldinamide', 'pyrazinoic acid amide', '2-Pyrazinecarboxamide', 'Aldinamid', 'Pirazinamid', 'Tebrazid', 'Unipyranamide', 'Eprazin', 'Farmizina', 'Novamid', 'Pirazimida', 'Pyrafat', 'pyrazine carboxylamide', 'Pyrazineamide', '2-Carbamylpyrazine', 'Isopas', 'Pyrazinecarboxylic acid amide', 'Pyrazinamidum', 'Pirazinamida', 'Pyrazide', 'Rozide', 'Pirazinamide', 'Pezetamid', 'Piraldina', 'Pyrazine carboxamide', 'D-50', 'pyramizade', 'MK 56', 'Rifafour', 'NCI-C01785', 'PZA', 'Pyrazinamidum [INN-Latin]', 'Pirazinamida [INN-Spanish]', 'Rifafour e-200', 'DRG 0124', 'CCRIS 545', 'NSC 14911', 'pyrazinamida', 'Pyrizinamide', 'HSDB 3576', 'UNII-2KNI5N06TI', 'EINECS 202-717-6', '2KNI5N06TI', 'MFCD00006132', 'NSC-14911', '.alpha.-pyrazinamide', 'BRN 0112306', 'DTXSID9021215', 'CHEBI:45285', 'MK-56', 'T 165', 'NSC14911', 'Pyrazinamide (Pyrazinoic acid amide)', 'Pyrazinamide-15N,d3', 'Tisamid', 'MLS000069730', 'DTXCID801215', 'Pyrazinamide [USP:INN:BAN:JAN]', '5-25-04-00178 (Beilstein Handbook Reference)', 'RIFATER COMPONENT PYRAZINAMIDE', 'PYRAZINAMIDE COMPONENT OF RIFATER', 'NCGC00015833-09', 'Pyrazinamdie', 'SMR000036662', 'Pirazinamide [DCIT]', 'Pyrazinamidum (INN-Latin)', 'Pirazinamida (INN-Spanish)', 'PYRAZINAMIDE (MART.)', 'PYRAZINAMIDE [MART.]', '2-carbamyl pyrazine', 'PYRAZINAMIDE (USP-RS)', 'PYRAZINAMIDE [USP-RS]', 'PYRAZINAMIDE (EP MONOGRAPH)', 'PYRAZINAMIDE (USP IMPURITY)', 'Pyrazinamide (USP:INN:BAN:JAN)', 'PYRAZINAMIDE [EP MONOGRAPH]', 'PYRAZINAMIDE [USP IMPURITY]', 'PYRAZINAMIDE (USP MONOGRAPH)', 'PYRAZINAMIDE [USP MONOGRAPH]', 'D-50 (VAN)', 'alpha-pyrazinamide', 'CAS-98-96-4', 'Pyrazinamide (TN)', 'SR-01000076077', 'Pyrazinamid', 'pyrazine amide', 'AZT + Pyrazinamide combination', 'Pyrazine-2-carboxylic acid amide', 'pyrazinamide tablet', 'Pyrazinamide,(S)', 'Prestwick_811', 'Pyranzinoic acid amide', '2-pyrazine carboxamide', 'Spectrum_000902', 'Opera_ID_735', 'Prestwick0_000514', 'Prestwick1_000514', 'Prestwick2_000514', 'Prestwick3_000514', 'Spectrum2_001305', 'Spectrum3_001046', 'Spectrum4_001186', 'Spectrum5_001026', 'Lopac-P-7136', 'PYRAZINAMIDE [MI]', 'PYRAZINAMIDE [INN]', 'PYRAZINAMIDE [JAN]', 'CHEMBL614', 'P 7136', 'PRAZINOIC ACID AMIDE', 'PYRAZINAMIDE [HSDB]', 'WLN: T6N DNJ BVZ', '2-CARBOXAMIDOPYRAZINE', 'PYRAZINAMIDE [VANDF]', 'pyrazine-2-carboximidic acid', 'Lopac0_001011', 'SCHEMBL24102', 'BSPBio_000467', 'BSPBio_002572', 'KBioGR_001851', 'KBioSS_001382', 'MLS002222347', 'BIDD:GT0228', 'DivK1c_000241', 'PYRAZINAMIDE [WHO-DD]', 'PYRAZINAMIDE [WHO-IP]', 'SPECTRUM1500518', 'SPBio_001369', 'SPBio_002388', 'BPBio1_000515', 'GTPL7287', 'HMS500M03', 'KBio1_000241', 'KBio2_001382', 'KBio2_003950', 'KBio2_006518', 'KBio3_001792', 'Pyrazinamide (JP17/USP/INN)', '2-(AMINOCARBONYL)PYRAZINE', 'J04AK01', 'NINDS_000241', 'BDBM228814', 'HMS1569H09', 'HMS1920N08', 'HMS2092E09', 'HMS2096H09', 'HMS2235G17', 'HMS3259O04', 'HMS3263K03', 'HMS3371G09', 'HMS3655A10', 'HMS3713H09', 'KUC109577N', 'Pharmakon1600-01500518', 'PYRAZINAMIDE [ORANGE BOOK]', 'AMY14180', 'BCP30257', 'HY-B0271', 'KSC-27-052E', 'Tox21_110237', 'Tox21_202059', 'Tox21_302771', 'Tox21_501011', 'CCG-39243', 'NSC757304', 'PYRAZINAMIDUM [WHO-IP LATIN]', 's1762', 'AKOS000120280', 'Tox21_110237_1', 'DB00339', 'LP01011', 'NC00534', 'NSC-757304', 'Pyrazinecarboxamide, analytical standard', 'SDCCGSBI-0050984.P005', 'IDI1_000241', 'NCGC00015833-01', 'NCGC00015833-02', 'NCGC00015833-03', 'NCGC00015833-04', 'NCGC00015833-05', 'NCGC00015833-06', 'NCGC00015833-07', 'NCGC00015833-08', 'NCGC00015833-10', 'NCGC00015833-11', 'NCGC00015833-12', 'NCGC00015833-15', 'NCGC00015833-16', 'NCGC00015833-25', 'NCGC00090695-01', 'NCGC00090695-03', 'NCGC00090695-04', 'NCGC00090695-05', 'NCGC00090695-06', 'NCGC00090695-07', 'NCGC00256336-01', 'NCGC00259608-01', 'NCGC00261696-01', 'Pyrazinoic acid amide; pyrazinamide; PZA', 'CAS- 98-96-4', 'SY013550', 'TS-01626', 'SBI-0050984.P004', 'AB00052083', 'EU-0101011', 'NS00010008', 'P0633', 'SW196945-3', 'EN300-15621', 'C01956', 'D00144', 'D70481', '1,2-dihydro-1,2,4-triazol-3-one;Pyrazinamide', 'AB00052083-16', 'AB00052083_17', 'AB00052083_18', 'A845937', 'AC-907/25014068', 'Q417571', 'SR-01000076077-1', 'SR-01000076077-4', 'SR-01000076077-6', 'W-100059', 'Z33546644', 'Pyrazinamide, British Pharmacopoeia (BP) Reference Standard', 'Pyrazinamide, European Pharmacopoeia (EP) Reference Standard', '2-Carbamylpyrazine ;Aldinamid ;Aldinamide; Pyrazinoic acid amide', 'Pyrazinamide, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9', 'Pyrazinamide, Pharmaceutical Secondary Standard; Certified Reference Material', 'C5H5N3O', '1246817-81-1', 'ACT01761', 'Pyrazine-[d3]-carboxamide-[15N]', 'STK801661', 'DB-002866', 'BB 0253141', 'FT-0659757', 'Pyrazinecarboxamide; Pyrazinoic acid amide', 'pyrazinamide', 'Pyrazinamide', '98-96-4']	123.043262	-0.4792100000000003	missing	mcebio	pluskal_mce_1D2_P14_id
QKGJFQMGPDVOQE-HWKANZROSA-N	QKGJFQMGPDVOQE	C[S+]([O-])C=CCCN=C=S	C[S+]([O-])/C=C/CCN=C=S	Sulforaphene	['Sulforaphene', '592-95-0', 'Sulforaphen', 'Sulphoraphen', 'Raphanin', 'sulphoraphene', '4-Isothiocyanato-1-(methylsulfinyl)-1-butene', '(R)-(E)-Sulforaphene', '(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene', '1-Methylsulfinylbutenyl isothiocyante', 'ISOTHIOCYANIC ACID, 4-(METHYLSULFINYL)-3-BUTENYL ESTER', '(1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene', 'NCO9MC39IO', '1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-', 'UNII-NCO9MC39IO', 'S-Sulforaphene', 'CHEMBL49659', 'SCHEMBL2937706', 'QKGJFQMGPDVOQE-HWKANZROSA-N', '2404-46-8', 'HY-N2450', 'AKOS006274434', 'AKOS040760048', 'AC-34422', 'MS-22937', 'CS-0022676', 'F21504', '(-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene', 'Q7294040', 'L-SULFORAPHENE', '(E)-4-Isothiocyanato-1-methylsulfinyl-1-butene', 'Sulforaphene', 'Sulforaphene', '592-95-0']	175.012556	1.3715	positive	mcebio	pluskal_mce_1D2_P14_id
HUDONDPCYIGAMQ-UHFFFAOYSA-N	HUDONDPCYIGAMQ	CN(C)CCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	CN(C)CCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	ZZW-115	['ZZW-115', '801991-87-7', 'ZZW-115 trihydrochloride', 'CHEMBL524240', 'ICI738', 'SCHEMBL10168901', 'HUDONDPCYIGAMQ-UHFFFAOYSA-O', 'EX-A5834', 'HY-111838', 'CS-0093153', 'N,N-Dimethyl-2-(4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethanamine trihydrochloride', 'N,N-dimethyl-2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanamine', '10122-45-9', 'ZZW-115 (hydrochloride)', 'ZZW-115 hydrochloride', 'N,N-dimethyl-2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanamine;trihydrochloride', 'HY-111838A', 'MS-30339', 'CS-0132347', 'ZZW-115', 'ZZW-115 (hydrochloride)', '10122-45-9']	464.222153	3.845450000000004	positive	mcebio	pluskal_mce_1D2_P14_id
VPUNMTHWNSJUOG-BAOINKAISA-N	VPUNMTHWNSJUOG	COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O	CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O	Neriifolin	['Neriifolin', '466-07-9', 'Digitoxigenin 3-(alpha-L-thevetoside)', '17beta-Neriifolin', '5RD2ADS9WV', 'CHEBI:7522', '3beta-(6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide', '4-18-00-01486 (Beilstein Handbook Reference)', 'Digitoxigenin + thevetose', 'UNII-5RD2ADS9WV', 'NSC-123976', 'Digitoxigenin + thevetose [German]', 'EINECS 207-372-5', 'NSC 123976', 'BRN 0100752', 'NERIIFOLIN [MI]', '17.BETA.-NERIIFOLIN', 'SCHEMBL644057', 'CHEMBL501533', 'DTXSID40881390', 'HY-N8441', 'LMST01120021', 'MFCD00869436', '3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', 'MS-29886', 'CS-0144224', 'NS00015484', 'C08876', 'E88654', 'Q27107523', '(3beta,5beta)-3-[(6-Deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]card-20(22)-enolide', '(5beta)-3beta-((6-Deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxycard-20(22)-enolide', '5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-beta-L-glucopyranosyl)oxy)-14-hydroxy-', 'CARD-20(22)-ENOLIDE, 3-((6-DEOXY-3-O-METHYL-.ALPHA.-L-GLUCOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-', '17β-Neriifolin', 'Neriifolin', 'Neriifolin', '466-07-9']	534.319268	3.110200000000002	both	mcebio	pluskal_mce_1D2_P14_id
REKYPYSUBKSCAT-UHFFFAOYSA-N	REKYPYSUBKSCAT	CCC(O)CC(=O)O	CCC(O)CC(=O)O	3-Hydroxypentanoic acid	['3-Hydroxypentanoic acid', '10237-77-1', '3-hydroxyvaleric acid', 'Pentanoic acid, 3-hydroxy-', 'beta-Hydroxyvaleric acid', '3-hydroxy valeric acid', 'rac-3-Hydroxypentanoic Acid', '3-hydroxy-pentanoic acid', '3-ethyl hydroxy acrylic acid', '3-HYDROXYPENTANOICACID', '9D6K40J6UZ', 'MFCD07778468', 'beta-Hydroxyvalerate', 'Pentanoicacid,3-hydroxy-', 'b-Hydroxyvalerate', '3-hydroxy-Valerate', 'b-Hydroxy-n-valerate', 'b-Hydroxyvaleric acid', '3-Hydroxy-n-valerate', '3-hydroxy-Valeric acid', 'beta-Hydroxy-n-valerate', 'b-Hydroxy-n-valeric acid', '3-Hydroxy-n-valeric acid', 'beta-Hydroxy-n-valeric acid', 'UNII-9D6K40J6UZ', '(RS)-3-hydroxyvaleric acid', 'SCHEMBL27643', '?-HYDROXYVALERIC ACID', 'CHEBI:89628', 'DTXSID00864240', 'CHEBI:139272', '.BETA.-HYDROXYVALERIC ACID', 'LMFA01050008', 'AKOS011682998', 'AM85451', '(+/-)-3-HYDROXYPENTANOIC ACID', 'BS-14272', 'PD102041', 'HY-113004', 'CS-0059321', 'NS00014721', 'C14017', 'EN300-224741', 'A929364', 'Q2823214', '3-Hydroxypentanoic acid', '3-Hydroxyvaleric acid', '10237-77-1']	118.062994	0.2319999999999999	missing	mcebio	pluskal_mce_1D2_P14_id
BKAJNAXTPSGJCU-UHFFFAOYSA-N	BKAJNAXTPSGJCU	CC(C)CC(=O)C(=O)O	CC(C)CC(=O)C(=O)O	4-methyl-2-oxopentanoic acid	['4-methyl-2-oxopentanoic acid', '816-66-0', '4-Methyl-2-oxovaleric acid', 'alpha-Ketoisocaproic acid', 'Ketoleucine', '2-OXO-4-METHYLPENTANOIC ACID', '2-Oxoisocaproate', 'alpha-ketoisocaproate', 'Pentanoic acid, 4-methyl-2-oxo-', '2-Oxoisocaproic acid', '4-methyl-2-oxopentanoate', '2-Oxoisohexanoate', '4-methyl-2-oxo-pentanoic acid', 'alpha-oxoisocaproate', 'alpha-Oxoisohexanoate', '2-Oxoleucine', '.alpha.-Ketoisocaproic acid', '2-KETOISOCAPROIC ACID', 'Isopropylpyruvic acid', '2-ketoisocaproate', '2-oxo-4-methylpentanoate', '2-keto-4-Methylvaleric acid', '2-Keto-4-methylpentanoic acid', '4GUJ8AH400', 'CHEMBL445647', '2-keto-4-Methylvalerate', 'CHEBI:48430', 'MFCD00066204', 'ketoisocaproate', '2-keto-4-methyl-pentanoate', 'a-Ketoisocaproic acid', 'alpha-keto-isocaproic acid', '2-Oxo-4-methylvaleric acid', 'oxoisocaproate', 'UNII-4GUJ8AH400', 'a-Oxoisocaproate', 'Methyloxovalerate', 'a-Ketoisocaproate', 'oxoisocaproic acid', 'a-Ketoisocapronate', 'ketoisocaproic acid', 'EINECS 212-435-5', 'methyloxovaleric acid', 'a-Oxoisocaproic acid', 'alpha-Ketoisocapronate', 'alpha-keto-isocaproate', 'a-Ketoisocapronic acid', '4h7q', 'alpha-Oxoisocaproic acid', '2-Oxo-4-methylvalerate', 'alpha-Ketoisocapronic acid', '4-methyl-2-oxo-Valerate', 'bmse000383', '4-methyl-2-oxopentanoicacid', '2K-4CH3-PENTANOATE', 'SCHEMBL43491', '4-methyl,2-oxopentanoic acid', '2-Methyl-5-oxopentanoic acid', '4-methyl-2-oxo-Valeric acid', '4-Methyl-2-Oxo Valeric Acid', '4-methyl-2-oxo pentanoic acid', 'GTPL4656', 'DTXSID6061157', '4-Methyl-2-oxopentanoic acid #', 'STR07443', 'BDBM50390988', 's2987', 'AKOS009157216', 'CS-W013438', 'DB03229', 'HY-W012722', 'NCGC00246997-01', 'NCGC00246997-02', 'AC-15579', 'DB-056548', 'K0025', 'NS00014567', '4-Methyl-2-oxovaleric acid, >=98.0% (T)', 'C00233', 'D82408', 'EN300-182826', '|A inverted exclamation mark-Ketoisocaproic acid', 'A840181', 'Q622421', 'W-104201', 'FC872D44-3E9A-431D-9F84-6FEF64BFEF19', 'Z975823226', 'FT-0619014', '4-methyl-2-oxopentanoic acid', '4-Methyl-2-oxopentanoic acid', '816-66-0']	130.062994	0.6861999999999999	negative	mcebio	pluskal_mce_1D2_P14_id
GRWFGVWFFZKLTI-IUCAKERBSA-N	GRWFGVWFFZKLTI	CC1=CCC2CC1C2(C)C	CC1=CC[C@H]2C[C@@H]1C2(C)C	(-)-alpha-Pinene	['(-)-alpha-Pinene', '7785-26-4', '(1S)-(-)-alpha-Pinene', '(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene', '(-)-|A-pinene', '(-)-2-Pinene', 'DL-ALPHA-PINENE', 'alpha-Pinene, (-)-', 'Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1S,5S)-', '2437-95-8', 'Bicyclo[3.1.1]hept-2-ene,2,6,6-trimethyl-, (1S,5S)-', '(1S,5S)-alpha-pinene', 'MFCD00064145', 'TZR3GM95PR', '2-Pinene, (1S,5S)-(-)-', 'JPF3YI7O34', 'DTXSID2029290', 'CHEBI:28660', 'L-.alpha.-Pinene', '(1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene', 'DL-Pin-2(3)-ene', 'FEMA No. 2902', 'DTXCID009290', 'Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1S,5S)-', '(1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene', '1S-.alpha.-Pinene', 'alpha-Pinene (natural)', '(-)-.alpha.-Pinene', 'CAS-7785-26-4', 'FEMA Number 2902', 'UNII-JPF3YI7O34', 'CCRIS 697', 'UNII-TZR3GM95PR', 'HSDB 720', '(1S)-(-)-.alpha.-Pinene', '(1S,5S)-2-Pinene', 'Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1S)-', '(-)-Pin-2(3)-ene', '(1S)-(-)-|A-Pinene', 'CCRIS 9060', 'EINECS 201-291-9', 'EINECS 219-445-9', 'BRN 3194807', 'L-a-Pinene', '1S-a-Pinene', 'EINECS 232-077-3', 'AI3-24594', '(-)-a-pinene', 'Alpha-Pinene ,(S)', 'Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl', 'EC 201-291-9', '(-)--inene', '(-)- alpha -Pinene', '1S-(-)-a-Pinene', '4-05-00-00456 (Beilstein Handbook Reference)', 'EC 232-077-3', 'ALPHA-PINENE [FCC]', '(1S)-(-)-a-Pinene', '(1S,5S)-pin-2-ene', 'ALPHA-PINENE [HSDB]', '1S,5S-(-)-alpha-Pinene', '.ALPHA.-PINENE, L-', '.ALPHA.-PINENE [MI]', '.ALPHA.-PINENE-(-)', '.ALPHA.-PINENE [FHFI]', '(-)-(1S,5S)-alpha-pinene', 'CHEMBL3109297', '(+/-)-.ALPHA.-PINENE', 'HY-N0549', 'Tox21_201760', 'Tox21_303591', '(S)-(-)-.ALPHA.-PINENE', 'BBL027336', 'MFCD00001339', 's5596', 'STK801840', 'UN2368', '(-)-(1S)-.ALPHA.-PINENE', '.ALPHA.-PINENE, (+/-)-', 'AKOS005622550', 'AKOS015918159', '(-)-alpha-Pinene, analytical standard', 'CCG-266135', 'NCGC00249114-01', 'NCGC00257392-01', 'NCGC00259309-01', '(1S,5S)-(-)-.ALPHA.-PINENE', 'FEMA NO. 2902, (-)-', 'VS-08526', '(-)-alpha-Pinene, >=97%, FCC, FG', 'CS-0009077', 'NS00094657', 'alpha-Pinene [UN2368]  [Flammable liquid]', 'EN300-90459', 'C06308', 'D96797', 'A839244', 'Q300852', '4,6,6-Trimethylbicyklo(3,1,1)hept-3-en [Czech]', 'J-500490', 'Z1255427385', '(-)-alpha-Pinene, 99%, optical purity ee: 97% (GLC)', '(-)-alpha-Pinene, 98%, optical purity ee: >=81% (GLC)', '(-)-alpha-Pinene, 99%, optical purity ee: >=86% (GLC)', 'Pinene isomer', 'alfa-Pinene', 'Leavo-95', 'PINENE, ALPHA', 'PC-500(TERPENE)', 'NSC 7727', 'PC-500', 'alpha pinene l-', '4,6,6-Trimethylbicyklo(3,1,1)hept-3-en', '2,6,6-Trimethylbicyclo(3.1.1)-2-hept-2-ene', '(-)-α-Pinene', '(-)-alpha-Pinene', '(-)-α-Pinene', '7785-26-4']	136.125201	2.9987000000000013	missing	mcebio	pluskal_mce_1D2_P14_id
RWIALJIVPUCERT-DRCQUEPLSA-N	RWIALJIVPUCERT	C=C(CCC(C(=O)O)C1C(O)CC2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C)C(C)C	C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	dehydropachymic acid	['dehydropachymic acid', '77012-31-8', '(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid', 'CHEMBL4100088', 'GLXC-14800', 'HY-N2991', 'AKOS037514944', 'MS-29753', 'CS-0023646', '(2R)-2-[(1R,2R,3aR,5aR,7S,9aS,11aR)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid', 'dehydropachymic acid', 'Dehydropachymic acid', '77012-31-8']	526.365825	7.107400000000008	negative	mcebio	pluskal_mce_1D2_P14_id
BTPYUWOBZFGKAI-BKJHYQRZSA-N	BTPYUWOBZFGKAI	CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(OC2OCC(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O	C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13	Cimiracemoside C	['Cimiracemoside C', 'Cimicifugoside M', '256925-92-5', 'cimigenol-3-O-alpha-L-arabinoside', 'UNII-4DC28J6R1K', '4DC28J6R1K', 'Cimigenol 3-o-alpha-L-arabinoside', 'Cimigenol 3-o-alpha-L-arabinopyranoside', 'alpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl', '(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol', 'SCHEMBL4921749', 'AKOS032948479', 'AKOS037514588', 'CIMIGENOL 3-O-.ALPHA.-L-ARABINOSIDE', 'CIMIGENOL-3-O-.ALPHA.-L-ARABINOSIDE', 'G14237', 'CIMIGENOL 3-O-.ALPHA.-L-ARABINOPYRANOSIDE', 'Q27259441', 'CIMIGENOL 3-O-alpha-L-ARABINOPYRANOSIDE (CONSTITUENT OF BLACK COHOSH)', 'CIMIGENOL 3-O-.ALPHA.-L-ARABINOPYRANOSIDE (CONSTITUENT OF BLACK COHOSH) [DSC]', '.ALPHA.-L-ARABINOPYRANOSIDE, (3.BETA.,15.ALPHA.,16.ALPHA.,23R,24S)-16,23:16,24-DIEPOXY-15,25-DIHYDROXY-9,19-CYCLOLANOSTAN-3-YL', 'Cimiracemoside C', 'Cimiracemoside C', '256925-92-5']	620.392433	3.1214000000000004	missing	mcebio	pluskal_mce_1D2_P14_id
QVZCXCJXTMIDME-UHFFFAOYSA-N	QVZCXCJXTMIDME	COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1	COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1	Dilazep	"['Dilazep', '35898-87-4', 'Dilazep [INN]', 'Dilazep dihydrochloride', 'F8KLC2BD5Z', 'CHEMBL126075', 'DTXSID9045425', ""3,3'-(1,4-Diazepan-1,4-diyl)dipropyl bis(3,4,5-trimethoxybenzoat)"", 'Dilazep (INN)', 'NCGC00016747-03', 'Tetrahydro-1H-1,4-diazepine-1,4(5H)-dipropanol 3,4,5-trimethoxybenzoate (diester)', 'DTXCID7025425', 'Dilazepam', 'Dilazepum', '3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate', 'Dilazepum [INN-Latin]', 'Dilazepam [INN-Spanish]', '(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)', 'Benzoic acid, 3,4,5-trimethoxy-,(tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)di-3,1-propanediyl ester', 'CAS-35898-87-4', 'UNII-F8KLC2BD5Z', 'Benzoic acid, 3,4,5-trimethoxy-, (tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)di-3,1-propanediyl ester', 'KI 2119', 'Tocris-0481', 'DILAZEP [MI]', '20153-98-4', 'Prestwick0_000236', 'Prestwick1_000236', 'Prestwick2_000236', 'Prestwick3_000236', 'DILAZEP [WHO-DD]', 'Lopac0_000369', 'SCHEMBL48830', 'BSPBio_000311', 'SPBio_002232', 'BPBio1_000343', 'GTPL4717', 'CHEBI:92842', 'GLXC-25687', 'HMS2090A11', '1,4-Bis(3,4,5-trimethoxybenzyloxy)propyl)perhydro-1,4-diazepin', 'Tox21_110588', 'BDBM50017691', ""3,3'-(1,4-Diazepan-1,4-diyl)dipropyl bis(3,4,5-trimethoxybenzoat) [IUPAC]"", 'Tox21_110588_1', 'DB13715', 'NCGC00016747-01', 'NCGC00016747-02', 'NCGC00016747-04', 'NCGC00016747-05', 'NCGC00016747-07', 'NCGC00024610-01', 'NCGC00024610-02', '3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate', 'CAS-20153-98-4', 'NS00004756', 'D07843', 'Q5276700', 'SR-01000075817-3', 'BRD-K48722258-003-04-5', 'BRD-K48722258-300-03-7', 'BRD-K48722258-300-05-2', 'BRD-K48722258-300-07-8', '(1,4-Diazepane-1,4-diyl)bis(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)', ""3,3'-(1,4-diazepane-1,4-diyl)bis(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)"", '3,4,5-trimethoxybenzoic acid 3-[4-[3-[oxo-(3,4,5-trimethoxyphenyl)methoxy]propyl]-1,4-diazepan-1-yl]propyl ester', '8DZ', 'Dilazep (dihydrochloride)', 'Cormelian', 'ASTA C 4898', 'Prestwick_175', 'LV48LW10EO', '1,4-bis[3-(3,4,5-Trimethoxybenzoyloxy)propyl]homopiperazine dihydrochloride', 'NSC-760096', 'SR-01000075817', '(Tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)di(propane-1,3-diyl) bis(3,4,5-trimethoxybenzoate) dihydrochloride', '1,4-BIS(3-(3,4,5-TRIMETHOXYBENZOYLOXY)PROPYL)HOMOPIPERAZINE DIHYDROCHLORIDE', 'MFCD00133267', 'SureCN349239', 'SCHEMBL349239', 'Dilazep dihydrochloride, powder', 'CHEMBL1603820', 'CHEBI:31493', 'HMS1568P13', 'DILAZEP DIHYDROCHLORIDE [MI]', 'AKOS024458358', 'CCG-213812', 'DILAZEP DIHYDROCHLORIDE [WHO-DD]', '3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate;dihydrochloride', 'AS-82736', 'HY-100957', 'CS-0020636', 'SR-01000075817-1', 'SR-01000075817-6', 'W-110510', 'Q27283203', '(1,4-diazepane-1,4-diyl)bis(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate) dihydrochloride', '3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate dihydrochloride', 'Dilazep', 'Dilazep (dihydrochloride)', '20153-98-4']"	604.299596	0.6560200000000047	positive	mcebio	pluskal_mce_1D2_P14_id
ODQWQRRAPPTVAG-GZTJUZNOSA-N	ODQWQRRAPPTVAG	CN(C)CCC=C1c2ccccc2COc2ccccc12	CN(C)CC/C=C1\c2ccccc2COc2ccccc12	doxepin	['doxepin', 'Doxepine', '(e)-doxepin', 'Doxepina', 'Doxepinum', '1668-19-5', 'Doxepinum [INN-Latin]', 'Doxepina [INN-Spanish]', 'trans-doxepin', 'MF 10', 'Sinequan', 'Doxepin, (E)-', 'CCRIS 9176', 'HSDB 3069', 'UNII-5ASJ6HUZ7D', '11-(3-(Dimethylamino)propylidene)-6H-dibenz(b,e)oxepine', 'Sinequan (TN)', '5ASJ6HUZ7D', '3607-34-9', '11-(3-Dimethylamino-propyliden)-6,11-dihydro-dibenz(b,e)oxipin', '11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz(b,e)oxipin', 'N,N-Dimethyldibenz(b,e)oxepin-delta(11(6H),gamma)-propylamine', '851NLB57HQ', 'Doxepin [USAN]', 'Doxepinum (INN-Latin)', 'Doxepina (INN-Spanish)', 'Dibenz(b,e)oxepin-delta(sup 11(6H)),gamma-propylamine, N,N-dimethyl-', '1-Propanamine, 3-dibenz(b,e)oxepin-11(6H)-ylidene-N,N-dimethyl-', 'Deptran', '(3e)-3-(Dibenzo[b,E]oxepin-11(6h)-Ylidene)-N,N-Dimethylpropan-1-Amine', 'Doxepin (INN)', '[11C]doxepin', '[11C]-doxepin', '(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine', 'Doxepin [INN:BAN]', 'NCGC00015344-03', 'CAS-1229-29-4', 'CHEBI:4710', 'DTXSID7022966', 'UNII-851NLB57HQ', 'Methyllactate', '1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-', 'NSC 108160', 'E-DOXEPIN', 'Tocris-0508', 'Prestwick2_000263', 'Prestwick3_000263', 'DOXEPIN, E-ISOMER', 'Lopac-D-4526', 'CHEMBL860', 'Doxepin [USAN:INN:BAN]', 'Lopac0_000339', 'BSPBio_000106', 'SCHEMBL116895', 'BPBio1_000118', 'DTXCID202966', 'GTPL1225', 'GTPL3958', '3-DIBENZO(B,E)OXEPIN-11(6H)-YLIDENE-N,N-DIMETHYLPROPAN-1-AMINE', 'HY-B0725A', 'D04AX01', 'DTXSID90859605', 'N06AA12', '(3E)-3-DIBENZO(B,E)OXEPIN-11(6H)-YLIDENE-N,N-DIMETHYLPROPAN-1-AMINE', 'ODQWQRRAPPTVAG-GZTJUZNOSA-N', 'BDBM112780', 'Dibenz(b,e)oxepin-delta(11(6H),gamma)-propylamine, N,N-dimethyl-', 'CCG-204434', 'SDCCGSBI-0050327.P002', 'NCGC00015344-01', 'NCGC00015344-02', 'NCGC00015344-04', 'NCGC00015344-12', 'NCGC00015344-16', 'NCGC00024623-01', 'NCGC00162127-01', 'US8629135, SW-07', 'CS-0013584', 'NS00098752', 'C06971', 'D07875', 'L000699', 'BRD-K36616567-003-01-5', 'BRD-K54462405-003-03-3', 'BRD-K54462405-003-16-5', 'Q27077103', 'DOXEPIN IS A CIS-TRANS (APPROXIMATELY 1:5) MIXTURE', '11-(3-(DIMETHYLAMINO)PROPYLIDENE)-6H-DIBENZ(B,E)0XEPINE', '1-PROPANAMINE, 3-DIBENZ(B,E)OXEPIN-11(6H)-YLIDENE-N,N-DIMETHYL-, (3E)-', '5EH', '3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine', 'P-3693A', '1229-29-4', 'Doxepin (Hydrochloride)', 'Doxepin Hydrochloride', 'Doxepin HCl', '(e)-doxepin hydrochloride', '4698-39-9', 'Curatin', 'Novoxapin', 'Silenor', 'Adapin', 'Aponal', 'Toruan', '(Z)-DoxepinHydrochloride', 'Doxepine hydrochloride', 'Novoxapin hydrochloride', 'MLS000069794', 'CU61C5RH24', 'DTXSID8045145', 'MF 10 HCl', 'SMR000058230', 'NSC-108160', 'DTXCID6025145', 'Quitaxon', 'Sinequin', '(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride', '3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine hydrochloride', 'SR-01000075551', 'EINECS 214-966-8', 'trans-Doxepin hydrochloride', 'UNII-3U9A0FE9N5', 'UNII-CU61C5RH24', 'Doxepin hydrochloride (E)-isomer', '(E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine hydrochloride', 'Doxepin hydrochloride [USAN:USP]', 'Prestwick_187', 'Zonalon (TN)', '(E)-Doxepin HCl', 'MFCD00079135', 'Opera_ID_675', '1-Propanamine, 3-dibenz(b,e)oxepin-11(6H)ylidene-N,N-dimethyl-, hydrochloride', '11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin hydrochloride', 'N,N-Dimethyldibenz(b,e)oxepin-delta(sup 11(6H),gamma)-propylamine hydrochloride', 'Doxepin hydrochloride (USP)', 'SCHEMBL60287', 'MLS001148235', 'MLS002207250', 'MLS002222181', 'MLS002548858', 'Doxepin for system suitability', 'E-DOXEPIN HYDROCHLORIDE', '3U9A0FE9N5', 'CHEBI:4711', 'CHEMBL1200462', 'HMS1568F08', 'HY-B0725', 'DOXEPIN HYDROCHLORIDE, (E)-', 'Tox21_110130', 'Tox21_500339', 's3120', 'AKOS015895087', 'Dibenz(b,e)oxepin-delta11(6H),gamma-propylamine, N,N-dimethyl-, hydrochloride', 'Tox21_110130_1', 'CCG-220263', 'CCG-221643', 'KS-5094', 'LP00339', 'NC00447', 'Dibenz(b,e)oxepin-delta(sup 11(6H),gamma)-propylamine, N,N-dimethyl-, hydrochloride', 'NCGC00024623-04', 'NCGC00093778-01', 'NCGC00093778-02', 'NCGC00261024-01', 'BD166235', 'EU-0100339', 'D 4526', 'D00814', 'A804993', 'Q-201044', 'SR-01000075551-1', 'SR-01000075551-5', 'Q27275787', 'Doxepin Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Doxepin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Doxepin hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-1-propanamine hydrochloride', '(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine hydrochloride', 'Doxepin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Doxepin hydrochloride, ~85% E-isomer basis, >=98% (GC), 15% Z-isomer basis, powder', '1-PROPANAMINE, 3-DIBENZ(B,E)OXEPIN-11(6H)-YLIDENE-N,N-DIMETHYL-, HYDROCHLORIDE (1:1), (3E)-', '1-Propanamine, 3-dibenz(b,e)oxepin-11-(6H)-ylidene-N,N-dimethyl-dimethyl-, hydrochloride, (E)-', 'doxepin', 'Doxepin (Hydrochloride)', '1229-29-4']	279.162314	3.335860000000002	positive	mcebio	pluskal_mce_1D2_P15_id
FJCUPROCOFFUSR-GMMZZHHDSA-N	FJCUPROCOFFUSR	O=CC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO	O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	34620-76-3	['34620-76-3', 'Maltopentaose (Maltopentose)', 'SCHEMBL14936334', 'CHEBI:62006', 'FJCUPROCOFFUSR-GMMZZHHDSA-N', 'DTXSID801317800', 'HY-N1495', 'EINECS 252-118-9', 's9104', 'CCG-270514', 'CS-0017040', 'Q27131522', '4-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal', 'alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc', 'alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose', 'D-Glucose, O-alpha-D-glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-', 'O-alpha-D-Glucopyranosyl-(1.4)-O-alpha-D-glucopyranosyl-(1.4)-O-alpha-D-glucopyranosyl-(1.4)-O-alpha-D-glucopyranosyl-(1.4)-D-glucose', '(2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal', 'MFCD00151333', '4-O-[4-O-[4-O-(4-O-alpha-D-Glucopyranosyl-alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]-alpha-D-glucopyranosyl]-D-glucose', 'WURCS=2.0/2,5,4/[o2122h][a2122h-1a_1-5]/1-2-2-2-2/a4-b1_b4-c1_c4-d1_d4-e1', 'Maltopentaose', 'Maltopentose', '34620-76-3', 'Maltopentaose', '34620-76-3']	828.274682	-12.08200000000002	both	mcebio	pluskal_mce_1D2_P15_id
GZIFEOYASATJEH-VHFRWLAGSA-N	GZIFEOYASATJEH	Cc1cc(O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2	Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2	delta-Tocopherol	"['delta-Tocopherol', '(+)-delta-Tocopherol', 'D-delta-TOCOPHEROL', '119-13-1', '8-Methyltocol', '.delta.-Tocopherol', 'JU84X1II0N', 'DTXSID1046263', 'CHEBI:47772', '(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol', '(2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol', 'NCGC00160622-01', 'E309', 'DTXCID9026263', 'delta-Vitamin E', 'delta-D-Tocopherol', '(2R(2R*(4R*,8R*)))-3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', '[2R[2R*(4R*,8R*)]]-3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', '251562-63-7', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-', 'CAS-119-13-1', 'Rel-(2R)-3,4-Dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol', 'UNII-JU84X1II0N', '(R,R,R)-delta-Tocopherol', 'Vitamine E', '(2R)-3,4-DIHYDRO-2,8-DIMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-OL', ""(2R,4'R,8'R)-delta-Tocopherol"", 'EINECS 204-299-0', '.delta.-Vitamin E', '()-delta-Tocopherol', '(+)-|A-Tocopherol', '(+)- delta -Tocopherol', 'bmse000547', '?-Tocopherol (>90%)', 'delta-Tocopherol (>90%)', 'DELTA-TOCOPHEROL, D-', 'SCHEMBL886921', 'RRR-.DELTA.-TOCOPHEROL', '(R)-2,8-Dimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol', 'CHEMBL1451395', '.DELTA.-TOCOPHEROL [MI]', 'DELTA-TOCOPHEROL [WHO-DD]', '(+)-delta-Tocopherol, >=90%', 'AMY25540', 'Tox21_111941', 'delta-Tocopherol, analytical standard', 'LMPR02020066', 's6348', 'AKOS040758846', 'Tox21_111941_1', '|A-Tocopherol (>90%);8-Methyltocol', 'J5.309K', 'NCGC00160622-02', 'NCGC00160622-03', 'NCGC00160622-04', 'HY-113026', 'CS-0059380', 'NS00015095', 'E80733', 'Q155751', 'J-004070', 'D94B2EA5-AEC1-47F2-94D1-A1F978E6C436', 'RRR-.ALPHA.-TOCOPHEROL IMPURITY A [EP IMPURITY]', '8-Methyltocol; (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol', '(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol', 'delta-Tocopherol', 'Delta-Tocopherol', '119-13-1']"	402.349781	7.189180000000008	missing	mcebio	pluskal_mce_1D2_P15_id
DLIKSSGEMUFQOK-SFTVRKLSSA-N	DLIKSSGEMUFQOK	O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	Prunin	"['Prunin', '529-55-5', 'Naringenin-7-O-glucoside', 'Naringenin 7-O-beta-D-glucoside', 'CHEBI:28327', 'LSB8HDX4E5', '(S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'Naringenin 7-O-glucoside', '(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside', '(S)-5-Hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one', 'Naringenin 7-0-glucoside', 'PRUNIN PROTEIN, PRUNUS', 'MFCD00210548', 'NSC-135064', 'EINECS 208-464-8', 'NSC 135064', 'Pru1 protein, Prunus', 'Pru2 protein, Prunus', 'UNII-LSB8HDX4E5', 'Pru du 6 protein, Prunus', ""4',5,7-Trihydroxyflavanone 7-O-.beta.-D-glucopyranoside"", 'NARINGENIN 7-GLUCOSIDE', 'SCHEMBL318229', 'CHEMBL469654', 'Pru du 6.01 protein, Prunus', 'Pru du 6.02 protein, Prunus', 'DTXSID40967365', 'GLXC-14478', '4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-', 'HY-N1549', 'BDBM50249470', 'Prunin, >=95% (LC/MS-ELSD)', 'AKOS037515151', 'CCG-208407', '(2S)-naringenin 7-O-beta-D-glucoside', 'NCGC00163599-01', 'AC-35062', 'NARINGENIN 7-O-.BETA.-D-GLUCOSIDE', '1ST175404', 'CS-0017098', 'NS00015840', 'C09099', 'NARINGENIN 7-.BETA.-D-GLUCOSIDE, (-)-', 'NARINGENIN 7-O-.BETA.-D-GLUCOPYRANOSIDE', 'SR-05000013703', 'SR-05000013703-1', 'Q15424791', '(2S)-5-HYDROXY-2-(4-HYDROXYPHENYL)-7-((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXY-2,3-DIHYDROCHROMEN-4-ONE', '(2S)-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', '(S)-5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one', '4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-HYDROXYPHENYL)-, (S)-', 'Prunin', 'Prunin', '529-55-5']"	434.121297	-1.97606	negative	mcebio	pluskal_mce_1D2_P15_id
JXACCOKEEPXHCF-UHFFFAOYSA-N	JXACCOKEEPXHCF	CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1	CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1	MR-L2	['MR-L2', '2374703-19-0', '2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,5-dichlorophenyl)methyl]acetamide', 'SCHEMBL25425696', 'AKOS040733774', 'MS-27949', 'HY-128358', 'CS-0099072', 'G16854', 'MR-L2', 'MR-L2', '2374703-19-0']	440.037372	4.433760000000003	both	mcebio	pluskal_mce_1D2_P15_id
LCAWNFIFMLXZPQ-UHFFFAOYSA-N	LCAWNFIFMLXZPQ	O=c1cc(-c2ccc(O)cc2)oc2c1ccc(O)c2	O=c1cc(-c2ccc(O)cc2)oc2c1ccc(O)c2	7,4'-Dihydroxyflavone	"[""7,4'-Dihydroxyflavone"", ""4',7-Dihydroxyflavone"", '2196-14-7', '7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', '7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one', '4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-', ""FLAVONE, 4',7-DIHYDROXY-"", '53ZZF57X0U', 'KUMATAKENIN B', 'CHEBI:29503', 'BRN 0224356', 'UNII-53ZZF57X0U', 'CHEMBL294878', 'DTXSID50176365', ""DIHYDROXYFLAVONE, 4',7-"", ""7, 4'-Dihydroxyflavone"", ""7,4''-Dihydroxyflavone"", 'Spectrum4_001280', '7,4-DIHYDROXYFLAVONE', 'KBioGR_001900', 'SCHEMBL157723', 'SPECTRUM1500721', ""7-4'-DIHYDROXYFLAVONE"", 'DTXCID9098856', ""7,4'-DIHYDROXYL FLAVONE"", ""7,4'-DHF"", 'HY-N2609', 'BDBM50077323', 'LMPK12110035', 'MFCD00017694', 'AKOS016012973', 'CCG-231475', 'MB00287', 'NCGC00096029-01', 'MS-23576', 'PD001614', 'DB-045734', 'CS-0023012', 'D85187', 'A815788', 'SR-05000002501', '7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one #', 'SR-05000002501-1', 'BRD-K50384076-001-01-9', 'Q15410218', 'FT-0634110', ""7,4'-Dihydroxyflavone"", ""7,4'-Dihydroxyflavone"", '2196-14-7']"	254.057909	2.03783	both	mcebio	pluskal_mce_1D2_P15_id
FYPMFJGVHOHGLL-UHFFFAOYSA-N	FYPMFJGVHOHGLL	CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	probucol	"['probucol', '23288-49-5', 'Lorelco', 'Bisphenabid', 'Biphenabid', 'Bisbid', 'Lesterol', 'Lurselle', 'Lursell', 'DH-581', 'Panavir', 'Probucolum', 'Sinlestal', 'Probucolum [INN-Latin]', 'DH 581', 'Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole', ""4,4'-(Isopropylidenedithio)bis(2,6-di-tert-butylphenol)"", 'NSC 86225', 'CCRIS 7510', 'Serterol', '2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol', 'NSC 652160', ""4,4'-(propane-2,2-diylbis(sulfanediyl))bis(2,6-di-tert-butylphenol)"", 'Acetone, bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole', 'UNII-P3CTH044XJ', '2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenol', 'EINECS 245-560-9', 'P3CTH044XJ', 'NSC-86225', 'NSC-652160', 'BRN 2026253', 'Probucol (Standard)', 'CHEBI:8427', 'DTXSID2045440', ""Phenol, 4,4'-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)-"", 'CHEMBL608', ""4,4'-(propane-2,2-diyldisulfanediyl)bis(2,6-di-tert-butylphenol)"", 'MLS000028492', 'DTXCID0025440', 'NSC86225', ""Phenol, 4,4'-((1-methylethylidene)bis(thio))bis(2,6-bis(1,1-dimethylethyl)-"", 'MFCD00079281', 'NSC652160', 'Probucol [USAN:USP:INN:BAN:JAN]', ""4,4'-(Isopropylidenedithio)bis(2, 6-di-tert-butylphenol)"", ""4,4'-(Isopropylidenedithio)bis[2, 6-di-tert-butylphenol]"", 'NCGC00016777-01', 'SMR000058265', 'Superlipid', 'Probucolum (INN-Latin)', 'CAS-23288-49-5', 'PROBUCOL (MART.)', 'PROBUCOL [MART.]', 'PROBUCOL (USP-RS)', 'PROBUCOL [USP-RS]', 'PROBUCOL (USP IMPURITY)', 'PROBUCOL [USP IMPURITY]', ""4,4'- (Isopropylidenedithio)bis(2,6-di-tert-butylphenol)"", 'Probucol (USAN:USP:INN:BAN:JAN)', 'DH581', 'SR-01000695447', 'LORELCO (TN)', 'probucolo', 'Probucol,(S)', 'Prestwick_408', 'DE-3872', 'Spectrum_001296', 'Acetone, bis (3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole', 'PROBUCOL [USAN]', 'PROBUCOL [INN]', 'PROBUCOL [JAN]', 'PROBUCOL [MI]', 'PROBUCOL [VANDF]', 'Opera_ID_1820', 'Prestwick0_000384', 'Prestwick1_000384', 'Prestwick2_000384', 'Prestwick3_000384', 'Spectrum2_001400', 'Spectrum3_001438', 'Spectrum4_000414', 'Spectrum5_001343', 'PROBUCOL [WHO-DD]', ""Phenol, 4,4'-((1-methylethylidene)bis(thio))bis(2,6-bis(1,1-dimethylethyl))-"", 'SCHEMBL4150', 'BSPBio_000567', 'BSPBio_003176', 'KBioGR_000708', 'KBioGR_002394', 'KBioSS_001776', 'KBioSS_002399', 'Probucol, analytical standard', 'DivK1c_000599', 'SPECTRUM1501109', 'Probucol (JP17/USP/INN)', 'SPBio_001420', 'SPBio_002488', 'PROBUCOL [ORANGE BOOK]', 'BPBio1_000625', 'GTPL7277', 'HMS501N21', 'HY-B0388R', 'KBio1_000599', 'KBio2_001776', 'KBio2_002394', 'KBio2_004344', 'KBio2_004962', 'KBio2_006912', 'KBio2_007530', 'KBio3_002396', 'KBio3_002873', 'C10AX02', 'cMAP_000039', 'NINDS_000599', ""4,4'- (Isopropylidenedithio)bis(2, 6-di-tert-butylphenol)"", 'HMS1569M09', 'HMS1921D21', 'HMS2092D05', 'HMS2096M09', 'HMS2233C08', 'HMS3655P19', 'HMS3713M09', 'Pharmakon1600-01501109', 'BCP06487', 'HY-B0388', 'Tox21_110605', 'BDBM50007260', 'CCG-38986', 'NSC757837', 's2119', 'STK762566', 'AKOS001740866', 'Tox21_110605_1', 'DB01599', 'KS-1459', 'NSC-757837', '2,6-bis(tert-butyl)-4-{1-[3,5-bis(tert-butyl)-4-hydroxyphenylthio]-isopropylth io}phenol', 'IDI1_000599', 'NCGC00016777-02', 'NCGC00016777-03', 'NCGC00016777-04', 'NCGC00016777-05', 'NCGC00016777-06', 'NCGC00016777-07', 'NCGC00016777-08', 'NCGC00094895-01', 'NCGC00094895-02', 'NCGC00094895-03', 'NCGC00094895-04', 'AC-31457', 'BP166196', 'SBI-0051640.P002', 'DB-046120', 'AB00052202', 'CS-0694884', 'NS00003652', 'P2002', 'SW196648-3', 'C07373', 'D00476', 'EN300-122630', 'F20384', 'AB00052202_14', 'AB00052202_15', 'A918612', 'Acetone,5-di-tert-butyl-4-hydroxyphenyl) mercaptole', 'SR-01000695447-2', 'SR-01000695447-3', 'W-107409', 'BRD-K72029282-001-04-8', 'BRD-K72029282-001-15-4', 'Q10354103', 'Acetone bis(3,5-di-t-butyl-4-hydroxyphenyl) mercaptole', 'Z1544404498', 'Bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole acetone', 'Probucol, United States Pharmacopeia (USP) Reference Standard', ""Phenol,4'-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)-"", '2,6-di-tert-butyl-4-(2-(3,5-di-tert-butyl-4-hydroxyphenylthio)propan-2-ylthio)phenol', ""4,4'-(Propan-2,2-diylbis(sulfandiyl))bis(2,6-bis(1,1-dimethylethyl)phenol)"", '2,6-di(tert-butyl)-4-{1-[3,5-di(tert-butyl)-4-hydroxyphenylsulfanyl]-1-methylethylsulfanyl}phenol', '2,6-di(tert-butyl)-4-{1-[3,5-di(tert-butyl)-4-hydroxyphenylsulfanyl]-1-methylethylsulfanyl}phenol(probucol)', '2,6-Di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-phenylsulfanyl)-1-methyl-ethylsulfanyl]-phenol', '2,6-Ditert-butyl-4-((1-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]-1-methylethyl)sulfanyl)phenol #', '2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxy-phenyl)sulfanyl-1-methyl-ethyl]sulfanyl-phenol', 'FT-0630498', ""4,4'-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)phenol]"", '2,6-di(tert-butyl)-4-[(1-{[3,5-di(tert-butyl)-4-hydroxyphenyl]sulfanyl}-1-methylethyl)sulfanyl]phenol', 'probucol', 'Probucol', '23288-49-5']"	516.309573	8.548620000000007	missing	mcebio	pluskal_mce_1D2_P15_id
DOEOECWDNSEFDN-UHFFFAOYSA-N	DOEOECWDNSEFDN	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	Almonertinib	['Almonertinib', 'HS-10296', '1899921-05-1', 'Aumolertinib', 'Ameile', 'Egfr T790M inhibitor HS-10296', 'Aumolertinib [USAN]', 'HS-10297', 'N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide', 'CHEMBL4761468', 'EQ143', 'T4RS462G19', 'EQ-143', 'HS-10206', '2-Propenamide, N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-', 'N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide', 'Hs 10296', 'Aumolertinib [WHO-DD]', 'AUMOLERTINIB [INN]', 'UNII-T4RS462G19', 'SCHEMBL17683063', 'GTPL11136', 'GLXC-26972', 'EX-A3721', 'ZAD92105', 'HS 10296 [WHO-DD]', 'BDBM50557548', 's8817', 'WHO 11295', 'AKOS040758756', 'AT30756', 'HS10296', 'AS-84436', 'example 26 [WO2016054987A1]', 'HY-112823', 'CS-0066162', 'Almonertinib', 'Almonertinib', '1899921-05-1']	525.285223	2.5144100000000007	positive	mcebio	pluskal_mce_1D2_P15_id
JPVDFGYNLUBCSD-UHFFFAOYSA-N	JPVDFGYNLUBCSD	O=C(CCl)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C(CCl)c1ccccc1Nc1cccc(C(F)(F)F)c1	TED-347	['TED-347', '2378626-29-8', '2-Chloro-1-(2-((3-(trifluoromethyl)phenyl)amino)phenyl)ethanone', 'CHEMBL4763473', '2-Chloro-1-(2-((3-(trifluoromethyl)phenyl)amino)-phenyl)ethan-1-one', '2-chloro-1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one', '2-chloro-1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethanone', 'SCHEMBL22731881', 'JPVDFGYNLUBCSD-UHFFFAOYSA-N', 'EX-A6735', 'BDBM50547126', 's8951', 'AKOS040759390', 'MS-24594', 'HY-125269', 'CS-0090177', 'E73430', '2-chloro-1-[2-[3-(trifluoromethyl)anilino]phenyl]ethanone', 'TED-347', 'TED-347', '2378626-29-8']	313.048126	3.9998600000000017	missing	mcebio	pluskal_mce_1D2_P15_id
GFBKORZTTCHDGY-UWVJOHFNSA-N	GFBKORZTTCHDGY	CN1CCN(CCC=C2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1	CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1	thiothixene	['thiothixene', 'cis-Thiothixene', 'Tiotixene', '(Z)-Thiothixene', 'Navane', '3313-26-6', 'Thiothixine', 'Orbinamon', 'Tiotixeno', 'Tiotixenum', 'Tiotixenum [INN-Latin]', 'Tiotixeno [INN-Spanish]', 'Navaron', 'Navan', 'NSC-108165', 'Thiothixene [USAN]', 'Thiothixene hydrochloride', 'P-4657 B', '(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide', 'Tiotixene (JAN)', 'Tiotixene [INN]', 'UNII-7318FJ13YJ', 'P-4657B', 'MLS000028463', 'Thiothixene cis-isomer', '7318FJ13YJ', '5591-45-7', 'SMR000058396', 'cis-N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thioxanthene-2-sulfonamide', 'CP-12,252-1', 'CP-12252-1', 'Thiothixene (Z)', 'CP-12,252-1 base', 'NSC108165', 'CP 12252-1', 'TIOTIXENE [JAN]', 'Tiotixenum (INN-Latin)', 'Tiotixeno (INN-Spanish)', 'TIOTIXENE (MART.)', 'TIOTIXENE [MART.]', '9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-', '9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-', 'Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-, (Z)-', 'P-4657-B', 'THIOTHIXENE (USP-RS)', 'THIOTHIXENE [USP-RS]', 'THIOTHIXENE (USP MONOGRAPH)', 'THIOTHIXENE [USP MONOGRAPH]', 'N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]thioxanthene-2-sulfonamide', 'NSC 108165', '(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide', '(Z)-N,N-DIMETHYL-9-(3-(4-METHYL-1-PIPERAZINYL)PROPYLIDENE)THIOXANTHENE-2-SULFONAMIDE', '9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-, (Z)-', 'Thiothixene (USP)', 'Navane (TN)', '2-(Dimethylsulfamoyl)-(9-(4-methyl-1-piperazinyl)propylidene)thioxanthene', 'DTXCID203658', 'DTXSID6023658', 'thiotixene', 'Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-', '9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (9Z)-; 9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (Z)-; Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (Z)- (8CI); Thiothixene; Tiotixene; cis-Thiothixene', 'Opera_ID_626', 'THIOTHIXENE [MI]', 'THIOTHIXENE [VANDF]', 'TIOTIXENE [WHO-DD]', 'CHEMBL1201', 'BIDD:PXR0153', 'Lopac0_001144', 'SCHEMBL34305', 'GTPL212', 'MLS006010662', 'CHEBI:9571', 'cid_941651', 'DTXSID2091542', 'BDBM78576', 'N05AF04', 'THIOTHIXENE [ORANGE BOOK]', 'N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thiaxanthene-2-sulfonamide', 'HMS2230F08', 'HMS3887A07', 'THIOTHIXENE CIS-ISOMER [MI]', 'cis-Thiothixene, 1mg/ml in Methanol', 'MFCD00079574', 'PDSP1_000038', 'PDSP1_000625', 'PDSP1_000626', 'PDSP2_000038', 'PDSP2_000622', '{2-(Dimethylsulfamoyl)-[9-(4-methyl-1-piperazinyl)propylidene]thiox} anthene', 'AKOS015850761', 'CCG-205218', 'CS-7959', 'DB01623', 'NCGC00162353-01', 'AS-16925', 'HY-108324', 'NS00098962', 'Thiothixene, meets USP testing specifications', 'D00374', 'N13214', 'EN300-25360142', 'Q2608288', 'Thiothixene, United States Pharmacopeia (USP) Reference Standard', '(9Z)-N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-9H-thioxanthene-2-sulfonamide', '(Z)-N,N-Dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)-9H-thioxanthene-2-sulfonamide', 'N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-9H-thioxanthene-2-sulfonamide #', '9H-Thioxanthene-2-sulfonamide, N, {N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-,} (Z)-', 'thiothixene', '(Z)-Thiothixene', '3313-26-6']	443.170119	3.037250000000001	positive	mcebio	pluskal_mce_1D2_P15_id
ORBITTMJKIGFNH-LLVKDONJSA-N	ORBITTMJKIGFNH	COc1c2ccoc2c(OCC2OC2(C)C)c2c1ccc(=O)o2	COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2	Byakangelicol	['Byakangelicol', '26091-79-2', 'CHEMBL1934196', 'CHEBI:80800', '9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one', '(R)-9-((3,3-Dimethyl-2-oxiranyl)methoxy)-4-methoxyfuro(3,2-g)chromen-7-one', 'Biacangelicol', 'DTXSID70180727', '9-[(3,3-Dimethyl-2-oxiranyl)methoxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one #', 'ORBITTMJKIGFNH-LLVKDONJSA-N', 'HY-N0074', 'BDBM50361389', 'AKOS037514577', 'AC-33999', 'BS-16330', 'CS-0007116', 'C16925', 'Q-100330', 'Q27149843', '7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,3-dimethyloxiranyl)methoxy)-4-methoxy-, (R)-', '61046-59-1', 'MFCD06796689', 'Byakangelicol', 'Byakangelicol', '26091-79-2']	316.094688	2.22223	positive	mcebio	pluskal_mce_1D2_P16_id
WNRZHQBJSXRYJK-UHFFFAOYSA-N	WNRZHQBJSXRYJK	NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1	NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1	Carboxyamidotriazole	['Carboxyamidotriazole', '99519-84-3', '5-amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide', 'CAI', 'L651582', 'L-651582', 'NSC-609974', 'L 651582', '5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide', 'NSC609974', 'MLS003373924', '6ST3ZF52WB', 'Carboxyamido-triazole', 'L-651582;CAI', '5-Amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-1H-1,2,3-triazole-4-carboxamide', 'SMR002048715', '1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-', '4-CAI', 'L-651,582', 'UNII-6ST3ZF52WB', 'NSC 609974', 'CCRIS 9404', 'Carboxiamidotriazol', '5-amino-1-(4-(4-chlorobenzoyl)-3,5-dichlorobenzyl)-1,2,3-triazole-4-carboxamide', '5-amino-1-(4-[4-chlorobenzoyl]-3,5-dichlorobenzyl)-1,2,3-triazole-4-carboxamide', '5-amino-1-[4-(4-chlorobenzoyl)-3,5-dichlorobenzyl]-1,2,3-triazole-4-carboxamide', '1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-', '5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide', 'NCIStruc1_001699', 'NCIStruc2_001836', 'SCHEMBL18866', 'MLS006010700', 'CHEMBL95431', 'cid_108144', 'MERCK L651582', 'BDBM97191', 'DTXSID40244108', 'RFE-007', 'WNRZHQBJSXRYJK-UHFFFAOYSA-N', 'CCG-37684', 'NCGC00014926', 'NCI609974', 'AKOS024457417', 'Carboxyamidotriazole, >=98% (HPLC)', 'AC-6332', 'DB11960', 'SB17291', 'NCGC00014926-02', 'NCGC00014926-03', 'NCGC00098026-01', 'DA-38085', 'HY-16126', 'MS-27475', 'NCI60_004782', 'CS-0006152', 'Methyl4-amino-5-nitro-2-pyridinecarboxylate', 'NS00068302', 'EN300-7392978', 'SR-01000902267', 'Q5038072', 'SR-01000902267-2', '5-amino-1-[3,5-dichloro-4-(4-chlorobenzoyl)benzyl]triazole-4-carboxamide', '5-amino-1(4-[4-chlorobenzoyl]-3,5-dichlorobenzyl)-1,2,3-triazole-4-carboxamide', '5-amino-1-(4-(4-chlorobenzoyl)-3,5-dichlorobenzyl)- 1,2,3-triazole-4-carboxamide', '5-amino-1-(4-(4-chlorobenzoyl)-3,5-dichlorobenzyl)1,2,3-triazole-4-carboxamide', '5-amino-l-(4-(4-chlorobenzoyl)-3,5-dichlorobenzyl)- 1,2,3-triazole-4-carboxamide', '1H-1,3-Triazole-4-carboxamide, 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-', '5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-4,5-dihydrotriazole-4-carboxamide', '5-amino-1-[[3,5-dichloro-4-[(4-chlorophenyl)-oxomethyl]phenyl]methyl]-4-triazolecarboxamide', '5-azanyl-1-[[3,5-bis(chloranyl)-4-(4-chlorophenyl)carbonyl-phenyl]methyl]-1,2,3-triazole-4-carboxamide', '5-AMINO-1-[[3,5-DICHLORO-4-(4-CHLOROBENZOYL)PHENYL]METHYL]-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE', 'MFCD00866325', 'FT-0740142', 'L-651582; CAI', 'Carboxyamidotriazole', 'Carboxyamidotriazole', '99519-84-3']	423.005658	2.5992500000000005	both	mcebio	pluskal_mce_1D2_P16_id
FFXGOBFBYCOXAJ-HOTGVXAUSA-N	FFXGOBFBYCOXAJ	CN(C)c1c2cccc(S(=O)(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)c2ccc1	CN(C)c1c2cccc(S(=O)(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)c2ccc1	dansyl glutathione	['dansyl glutathione', '75017-02-6', 'DNS-glutathione', '(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoic acid', 'Dansyl-GSH', 'MFCD31657310', 'AKOS040732919', 'Dansyl-GSH (Dan-L-gGlu-L-Cys-Gly-OH)', 'MS-29960', 'HY-101131', 'CS-0020895', 'G16281', '(2S)-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid', 'N5-((R)-1-((Carboxymethyl)amino)-3-mercapto-1-oxopropan-2-yl)-N2-((5-(dimethylamino)naphthalen-1-yl)sulfonyl)-L-glutamine', 'dansyl glutathione', 'Dansyl glutathione', '75017-02-6']	540.134856	-0.8841399999999948	both	mcebio	pluskal_mce_1D2_P16_id
JIWDGIYBLGMPRV-UHFFFAOYSA-N	JIWDGIYBLGMPRV	CC(=O)N(C)Cc1cc2c(cc1)OCO2	CC(=O)N(C)Cc1cc2c(cc1)OCO2	168705-70-2	['168705-70-2', 'SY-640', 'N-[(1,3-dioxaindan-5-yl)methyl]-N-methylacetamide', 'N-methyl-N-acetyl-3,4-methylenedioxybenzylamine', 'N-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-methylacetamide', 'N-(1,3-benzodioxol-5-ylmethyl)-N-methylacetamide', 'SCHEMBL12632572', 'JIWDGIYBLGMPRV-UHFFFAOYSA-N', 'DTXSID601343736', 'MFCD20143110', 'AKOS008979952', 'MS-23131', 'SY333146', 'HY-106947', 'CS-0026977', 'F97554', 'EN300-1699968', 'N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methylacetamide', 'N-(Benzo[d][1,3]dioxol-5-ylmethyl)-N-methylacetamide', '168705-70-2', 'SY-640', '168705-70-2']	207.089543	0.4140699999999999	positive	mcebio	pluskal_mce_1D2_P16_id
LRCNOZRCYBNMEP-SECBINFHSA-O	LRCNOZRCYBNMEP	CC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C	CC(C)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	isobutyrylcarnitine	['isobutyrylcarnitine', '[(2R)-3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium', '[(2R)-3-carboxy-2-[(2-methylpropanoyl)oxy]propyl]trimethylazanium', 'SCHEMBL12137159', '25518-48-3', '6920-31-6', 'Isobutyryl-L-carnitine (chloride)', 'ISOBUTYRYL-L-CARNITINE CHLORIDE', '[(2R)-3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium;chloride', 'starbld0000880', 'DTXSID20857876', 'MFCD09263552', 'HY-113165A', 'Isobutyryl-L-(-)-carnitine hydrochloride', 'MS-23779', 'CS-0131847', '[(2R)-3-carboxy-2-[(2-methylpropanoyl)oxy]propyl]trimethylazanium chloride', '(2R)-3-Carboxy-N,N,N-trimethyl-2-[(2-methylpropanoyl)oxy]propan-1-aminium chloride', 'isobutyrylcarnitine', 'Isobutyryl-L-carnitine (chloride)', '6920-31-6']	232.154335	0.7351000000000001	positive	mcebio	pluskal_mce_1D2_P16_id
LDMWSLGGVTVJPG-UHFFFAOYSA-N	LDMWSLGGVTVJPG	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	minaprine	['minaprine', '25905-77-5', 'Cantor', 'Minaprina', 'Minaprinum', 'Minaprinum [INN-Latin]', 'Minaprina [INN-Spanish]', 'AGR 1240', 'N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine', '4-Morpholineethanamine, N-(4-methyl-6-phenyl-3-pyridazinyl)-', '4-Methyl-3-(2-morpholinoethylamino)-6-phenylpyridazin', 'Agr-1240', '4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine', '4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine', '00U7GX0NLM', 'CB-30038', '4-methyl-N-(2-morpholinoethyl)-6-phenylpyridazin-3-amine', 'CHEMBL278819', 'CHEBI:51038', '25905-77-5 (free base)', 'Brantur', '4-[2-[(4-Methyl-6-phenyl-3-pyridazinyl)amino]ethyl]morpholine', '4-methyl-N-[2-(morpholin-4-yl)ethyl]-6-phenylpyridazin-3-amine', 'CHEMBL536932', 'Cantor (TN)', 'CB 30038', 'Minaprine (USAN/INN)', 'EINECS 247-329-8', 'CAS-25953-17-7', 'UNII-00U7GX0NLM', 'Minaprine [USAN:INN:BAN]', 'Spectrum_001334', 'MINAPRINE [INN]', 'MINAPRINE [MI]', 'MINAPRINE [USAN]', 'Prestwick0_000066', 'Prestwick1_000066', 'Prestwick2_000066', 'Prestwick3_000066', 'Spectrum2_001407', 'Spectrum3_001445', 'Spectrum4_000418', 'Spectrum5_001593', 'MINAPRINE [WHO-DD]', 'SCHEMBL49371', 'BSPBio_000251', 'BSPBio_002909', 'KBioGR_000716', 'KBioSS_001814', 'DivK1c_000063', 'SPBio_001454', 'SPBio_002172', 'BPBio1_000277', 'DTXSID5048477', 'KBio1_000063', 'KBio2_001814', 'KBio2_004382', 'KBio2_006950', 'KBio3_002409', 'NINDS_000063', 'HY-B0884', '(R)-benzyl2-oxooxetan-3-ylcarbamate', 'BDBM50074289', 'AKOS024287006', 'CS-4346', 'DB00805', 'IDI1_000063', 'NCGC00016795-01', 'NCGC00016795-02', 'NCGC00016795-03', 'NCGC00016795-04', 'TS-07640', 'SBI-0051647.P002', 'DB-046791', 'AB00053599', 'NS00003076', 'D05039', 'AB00053599_13', 'EN300-18531463', 'L001202', 'Q6863173', 'BRD-K02867583-300-05-5', 'BRD-K02867583-300-06-3', '3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine', '4-Methyl-N-[2-(4-morpholinyl)ethyl]-6-phenyl-3-pyridazinamine #', '(4-Methyl-6-phenyl-pyridazin-3-yl)-(2-morpholin-4-yl-ethyl)-amine; hydrochloride', 'MINAPRIN DIHYDROCHLORIDE', 'FT-0630519', '25953-17-7', 'Minaprine (dihydrochloride)', 'Minaprine dihydrochloride', 'MINAPRINE HYDROCHLORIDE', 'Minaprine HCl', 'Minaprine hydrochloride [USAN]', '30038CB', '82Y7NT6DFT', 'AGR 620', 'DTXSID2045864', 'NSC-305742', '30038-CB', '4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine;dihydrochloride', 'Minaprine hydrochloride (USAN)', 'DTXCID0025864', '3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine dihydrochloride', '4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine dihydrochloride', 'N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine dihydrochloride', '4-methyl-N-(2-morpholinoethyl)-6-phenylpyridazin-3-amine dihydrochloride', 'CHEBI:51040', 'UNII-82Y7NT6DFT', 'NSC 305742', 'CM 30038', 'Alcas', 'SR-01000003128', 'Prestwick_2', '4-Morpholineethanamine, N-(4-methyl-6-phenyl-3-pyridazinyl)-, dihydrochloride', 'Morpholine, 4-(2-((4-methyl-6-phenyl-3-pyridazinyl)amino)ethyl)-, dihydrochloride', 'SCHEMBL124092', 'SPECTRUM1501120', 'CHEMBL1364551', 'HY-B0884A', 'HMS1568M13', 'HMS1921F21', 'Tox21_111355', 'CCG-39019', 'MINAPRINE HYDROCHLORIDE [JAN]', 's5663', 'MINAPRINE DIHYDROCHLORIDE [MI]', 'Tox21_111355_1', '30038CM', 'MINAPRINE HYDROCHLORIDE [MART.]', 'NCGC00016795-06', 'NCGC00016795-11', 'NCGC00094902-01', 'NCGC00094902-02', 'BM166417', 'MINAPRINE DIHYDROCHLORIDE [WHO-DD]', 'MS-25973', 'Minaprine dihydrochloride, analytical standard', 'D05040', 'F85187', 'J-016170', 'SR-01000003128-3', 'Q27122287', '4-MORPHOLINEETHANAMINE, N-(4-METHYL-6-PHENYL-3-PYRIDAZINYL)-, DIHYDROCHLORIDE (2) 4-(2-((4-METHYL-6-PHENYL-3-PYRIDAZINYL)AMINO)ETHYL)MORPHOLINE DIHYDROCHLORIDE.', 'minaprine', 'Minaprine (dihydrochloride)', '25953-17-7']	298.179361	1.3807799999999997	positive	mcebio	pluskal_mce_1D2_P16_id
FWUQWDCOOWEXRY-UHFFFAOYSA-N	FWUQWDCOOWEXRY	NC(Cc1ccccn1)c1ccccc1	NC(Cc1ccccn1)c1ccccc1	1-Phenyl-2-(pyridin-2-yl)ethanamine	['1-Phenyl-2-(pyridin-2-yl)ethanamine', '61890-25-3', '(Rac)-Lanicemine', '1-phenyl-2-pyridin-2-ylethanamine', '1-phenyl-2-(pyridin-2-yl)ethan-1-amine', 'SCHEMBL1650286', 'FWUQWDCOOWEXRY-UHFFFAOYSA-N', '1-phenyl-2-(2-pyridinyl)ethylamine', 'MFCD11188752', 'AKOS009265258', 'HY-108235B', 'AS-48526', 'DB-363742', 'DS-016184', 'CS-0119675', 'EN300-123342', 'F50577', 'SR-01000945272', 'SR-01000945272-1', 'Z361880710', '1-Phenyl-2-(2-pyridinyl)ethanamine', '2-pyridineethanamine,a-phenyl-', '(Rac)-AZD6765', '1-Phenyl-2-(pyridin-2-yl)ethanamine', '(Rac)-Lanicemine', '61890-25-3']	198.115698	2.2146800000000004	positive	mcebio	pluskal_mce_1D2_P16_id
UDXWSYOXIRPYFK-RRFJBIMHSA-N	UDXWSYOXIRPYFK	C=C(CCCCC)C(O)C(C)C(=O)N1C(=O)OCC1C(C)C	C=C(CCCCC)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C	LMT-28	['LMT-28', '1239600-18-0', '(4S)-3-[(2S,3S)-3-Hydroxy-2-methyl-4-methylene-1-oxononyl]-4-(1-methylethyl)-2-oxazolidinone', 'CHEMBL3765505', '(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one', '(4S)-3-[(2S,3S)-3-HYDROXY-2-METHYL-4-METHYLIDENENONANOYL]-4-ISOPROPYL-1,3-OXAZOLIDIN-2-ONE', 'SCHEMBL22261830', 'LMT-28?', 'BDBM50145193', 'AKOS040741964', 'AT25013', 'LMT-28, >=98% (HPLC)', 'MS-24540', 'HY-102084', 'CS-0022963', 'LMT-28', 'LMT-28', '1239600-18-0']	311.209658	3.1233000000000013	missing	mcebio	pluskal_mce_1D2_P16_id
ZPVQIJIWGMKMQN-UHFFFAOYSA-N	ZPVQIJIWGMKMQN	Cc1c(-c2cc(C(=O)NCc3cc(Cl)c(Cl)cc3)cc(Cn3ccn(C)c3=N)c2)ccc(F)n1	Cc1c(-c2cc(C(=O)NCc3cc(Cl)c(Cl)cc3)cc(Cn3ccn(C)c3=N)c2)ccc(F)n1	WDR5-IN-4	['WDR5-IN-4', 'CHEMBL4441671', '2407457-36-5', 'SCHEMBL21817768', 'BDBM50520121', 'AKOS040740568', 'HY-111753', 'CS-0090754', 'N-(3,4-dichlorobenzyl)-3-(6-fluoro-2-methylpyridin-3-yl)-5-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)benzamide', 'WDR5-IN-4 (TFA)', 'HY-111753A', 'MS-30711', 'CS-0119121', 'WIN site inhibitor 1 TFA (2407457-36-5 free base)', 'WDR5-IN-4', 'WDR5-IN-4 (TFA)', None]	497.118544	5.4017200000000045	both	mcebio	pluskal_mce_1D2_P16_id
UHEFRVBGJORHNV-UUVAVEHKSA-N	UHEFRVBGJORHNV	CC(C)n1nc(-c2cc(OC(F)(F)F)c(N)nc2)cc1C1C2CN(C3COC3)CC21	CC(C)n1nc(-c2cc(OC(F)(F)F)c(N)nc2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12	DLK-IN-1	['DLK-IN-1', '1620574-24-4', 'CHEMBL3719135', '5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine', 'SCHEMBL15890128', 'SCHEMBL17387965', 'SCHEMBL19921639', 'UHEFRVBGJORHNV-UOIKSKOESA-N', 'UHEFRVBGJORHNV-UUVAVEHKSA-N', 'BDBM50271207', 'AKOS040732992', 'MS-27433', 'HY-114331', 'CS-0083054', 'G16597', '5-{1-isopropyl-5-[(1R,5S,6S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl}-3-(trifluoromethoxy)pyridin-2-amine', 'DLK-IN-1', 'DLK-IN-1', '1620574-24-4']	423.18821	1.77305	positive	mcebio	pluskal_mce_1D2_P17_id
MXOOUCRHWJYCAL-UHFFFAOYSA-N	MXOOUCRHWJYCAL	COC(=O)CC(NC(=O)OC(C)(C)C)C(=O)CF	COC(=O)CC(NC(=O)OC(C)(C)C)C(=O)CF	Boc-D-FMK	['Boc-D-FMK', '634911-80-1', 'Caspase Inhibitor III', '3-[[(tert-Butoxy)carbonyl]amino]-5-fluoro-4-oxopentanoic acid methyl ester', 'methyl 5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate', 'Caspase3-Inhibitor BOC-D-FMK', 'C11H18FNO5', 'SCHEMBL17494190', 'DTXSID50940205', 'AKOS030526866', 'AT23478', 'CS-0585', 'BL181115', 'HY-13229', 'MS-23708', 'DB-228500', 'Caspase Inhibitor III - CAS 634911-80-1', 'A914720', 'METHYL 3-[(TERT-BUTOXYCARBONYL)AMINO]-5-FLUORO-4-OXOPENTANOATE', 'Methyl 3-{[tert-butoxy(hydroxy)methylidene]amino}-5-fluoro-4-oxopentanoate', '(3S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-fluoro-4-oxo-pentanoic acid methyl ester', 'Boc-D-FMK', 'BOC-D-FMK', '634911-80-1']	263.116901	0.9813999999999996	negative	mcebio	pluskal_mce_1D2_P17_id
IURNHYDSJVLLPN-JUKNQOCSSA-N	IURNHYDSJVLLPN	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(n3ncnn3)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3ncnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	42-(2-Tetrazolyl)rapamycin	['42-(2-Tetrazolyl)rapamycin', 'CHEMBL439319', '221877-56-1', 'SCHEMBL12081759', 'DTXSID601253802', 'BDBM50174275', 'HY-12424A', 'AKOS040732322', 'CS-0022001', 'G16217', '(42S)-42-Deoxy-42-(2H-tetrazol-2-yl)rapamycin', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(2H-1,2,3,4-tetrazol-2-yl)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', '42-(2-Tetrazolyl)rapamycin', '42-(2-Tetrazolyl)rapamycin', '221877-56-1']	965.572523	6.047500000000008	negative	mcebio	pluskal_mce_1D2_P17_id
BPKLMCNLHSJSEL-JVEUSOJLSA-N	BPKLMCNLHSJSEL	NC(N)=NCCCC(N)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O	NC(N)=NCCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	Arg-AMS	"['Arg-AMS', '301351-95-1', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]sulfamate', 'CHEMBL1160244', 'AKOS040732464', 'MS-29330', 'PD102067', 'HY-112862', 'CS-0067154', 'F82276', ""5'-O-(L-Arginylsulfamoyl)adenosine"", 'Arg-AMS', 'Arg-AMS', '301351-95-1']"	502.170664	-5.022829999999995	missing	mcebio	pluskal_mce_1D2_P17_id
BSAYHBZFNXDOIJ-JOCHJYFZSA-N	BSAYHBZFNXDOIJ	Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)CC(C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl	Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl	VU0661013	['VU0661013', '2131184-57-9', 'VU661013', 'CHEMBL4469869', '3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid', '(R)-3-(7-chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl)-1-methyl-1H-indole-5-carboxylic acid', '3-((4R)-7-chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl)-1-methyl-1H-indole-5-carboxylic acid', 'SCHEMBL23799840', 'BCP31022', 'EX-A3104', 'BDBM50521464', 's8758', 'ZB1583', 'AKOS040742821', 'MS-31204', 'HY-112859', 'CS-0067148', 'G16480', 'VU-661013; VU 661013', '3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid', '3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3H,4H-pyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid', 'KJP', 'VU0661013', 'VU0661013', '2131184-57-9']	711.23791	6.542330000000007	both	mcebio	pluskal_mce_1D2_P17_id
VHSVKVWHYFBIFJ-HKZYLEAXSA-N	VHSVKVWHYFBIFJ	CC(=O)c1cc2c(cc1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21	CC(=O)c1cc2c(cc1)N[C@@H](c1cc3c(cc1Br)OCO3)[C@H]1CC=C[C@@H]21	GPR30 Agonist, G-1	['GPR30 Agonist, G-1', 'G-1', '881639-98-1', 'LNS8801', 'LNS-8801', '1-(4-(6-Bromobenzo[1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-ethanone', 'TFS4QE36ZG', 'Y3V5BV7OKM', '1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone', 'G 1 (Anti-tumor agent)', 'CHEMBL569766', '925419-53-0', 'Ethanone, 1-((3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta(C)quinolin-8-yl)-', 'G-1 cpd', 'SR-01000506928', 'GPER agonist', 'UNII-TFS4QE36ZG', 'UNII-Y3V5BV7OKM', 'G 1 (GPER AGONIST)', 'GTPL1014', 'SCHEMBL12700948', 'cid_3136849', 'cid_5322399', 'CHEBI:156296', 'HMS3414A07', 'HMS3650I22', 'HMS3678A07', 'ML051', 'EX-A3642', 'BDBM50303803', 'AKOS015969580', '1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta(c)quinolin-8-yl)ethanone', 'HY-107216', 'CS-0027669', 'UNM000000675701', 'UNM000011063001', 'SR-01000506928-1', 'SR-01000506928-3', 'Q27077759', 'G 1 (G PROTEIN-COUPLED ESTROGEN RECEPTOR AGONIST)', '(+/-)-1-[(3aR*,4S*,9bS*)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]- ethanone', '1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)ethanone', '1-[4-(6-bromo-benzo[1,3]dioxol-5-yl)-3-alpha-4,5,9-beta-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-ethanone', 'ETHANONE, 1-((3AR,4S,9BS)-4-(6-BROMO-1,3-BENZODIOXOL-5-YL)-3A,4,5,9B-TETRAHYDRO-3H-CYCLOPENTA(C)QUINOLIN-8-YL)-, REL-', 'G1', 'STK330808', 'GPR30 Agonist, G-1', 'G-1', '881639-98-1']	411.047006	3.7373400000000014	positive	mcebio	pluskal_mce_1D2_P17_id
JSNFRYBHBVDHSG-KIYNQFGBSA-N	JSNFRYBHBVDHSG	Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1	Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1	10538-99-5	['10538-99-5', 'LY 345899', '(2S)-2-(4-(3-Amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzamido)pentanedioic acid', '(2S)-2-[[4-(3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-4H-imidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid', 'EX-A4251', 'CID 9804805', 'AC-36520', 'BS-49976', 'HY-101943', 'LY-345899', 'LY-354899', 'CS-0022202', 'E76288', 'A935933', '(2S)-2-(4-(3-Amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzamido)pentanedioicacid', '(4-(3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzoyl)-L-glutamic acid', '10538-99-5', 'LY 345899', '10538-99-5']	471.150246	-1.0366599999999973	both	mcebio	pluskal_mce_1D2_P17_id
HWJWNWZJUYCGKV-UHFFFAOYSA-N	HWJWNWZJUYCGKV	Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1	Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1	1570496-34-2	['1570496-34-2', 'IACS-10759', 'IACS-010759', '5-(5-methyl-1-(3-(4-(methylsulfonyl)piperidin-1-yl)benzyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole', 'IACS-010759 free base', '42W52V11DJ', 'IACS 010759 - Bio-X', 'IACS 010759 [WHO-DD]', '1570496-34-2 (free base)', '5-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole', 'Oxidative phosphorylation inhibitor IACS-010759', '4-Methanesulfonyl-1-{3-[(5-methyl-3-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}-1H-1,2,4-triazol-1-yl)methyl]phenyl}piperidine', 'Piperidine, 4-(methylsulfonyl)-1-(3-((5-methyl-3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-1-yl)methyl)phenyl)-', 'UNII-42W52V11DJ', 'C25H25F3N6O4S', 'CHEMBL4778699', 'SCHEMBL15498716', 'IACS10759', 'BCP20596', 'EX-A1907', 'IACS-010759?', 'NSC809972', 's8731', 'AKOS030527987', 'NSC-809972', 'AC-31606', 'BS-15465', 'DB-196077', 'HY-112037', 'CS-0042459', 'IACS-010759 (IACS-10759)', 'C72972', 'A936426', '4-(Methylsulfonyl)-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-1-yl]methyl]phenyl]piperidine (IACS-010759)', '4-methanesulfonyl-1-{3-[(5-methyl-3-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}-1,2,4-triazol-1-yl)methyl]phenyl}piperidine', '5-(5-methyl-1-(3-(4-(methyl sulfonyl)piperidin-1-yl)benzyl)-1h-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole', 'IACS 10759', '1570496-34-2', 'IACS-010759', '1570496-34-2']	562.161009	2.5513400000000006	both	mcebio	pluskal_mce_1D2_P17_id
ANGUXJDGJCHGOG-UHFFFAOYSA-N	ANGUXJDGJCHGOG	Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2	Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2	GSK163090	['GSK163090', '844903-58-8', 'GSK-163090', '1-(3-(2-(4-(2-Methyl-5-quinolinyl)-1-piperazinyl)ethyl)phenyl)-2-imidazolidinone', '1-(3-(2-(4-(2-Methylquinolin-5-yl)piperazin-1-yl)ethyl)phenyl)imidazolidin-2-one', 'CHEMBL1631540', '7XI927X82B', '1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one', '844903-58-8 (GSK-163090 Free base)', '1-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)-2-imidazolidinone', 'UNII-7XI927X82B', '1-[3-[2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl]phenyl]-2-imidazolidinone', 'ANGUXJDGJCHGOG-UHFFFAOYSA-N', 'GSK 163090', 'SCHEMBL2881345', 'DTXSID30233480', 'BCP16941', 'EX-A1027', 'BDBM50333015', 'MFCD18782711', 'AKOS030526918', 'CS-5315', 'AC-33679', 'HY-14348', 'MS-27223', 'Q27268983', 'DS-016438', 'GSK-163090;GSK 163090', '2-IMIDAZOLIDINONE,1-[3-[2-[4-(2-METHYL-5-QUINOLINYL)-1-PIPERAZINYL]ETHYL]PHENYL]-', 'GSK163090', 'GSK163090', '844903-58-8']	415.237211	2.13846	positive	mcebio	pluskal_mce_1D2_P17_id
GGRCIHACOIMRKY-HNNXBMFYSA-N	GGRCIHACOIMRKY	COC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12	COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12	MS417	['MS417', '916489-36-6', 'Methyl [(6s)-4-(4-Chlorophenyl)-2,3,9-Trimethyl-6h-Thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepin-6-Yl]acetate', 'GTPL7512', 'methyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate', 'GGRCIHACOIMRKY-HNNXBMFYSA-N', '0S6', '4f3i', 'US9125915, compound 6', 'CHEMBL3769755', 'SCHEMBL12228301', 'CHEBI:83406', 'BDBM179283', 'EX-A3813', 'MS-417', 'AKOS040742181', 'MS-27189', 'HY-111139', 'CS-0034388', 'G14100', 'Q27087803', 'methyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'Methyl 2-((6S,Z)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate', 'methyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0(2),?]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate', 'GTPL7512GTPL7512', 'MS417', 'MS417', '916489-36-6']	414.091725	3.8443900000000033	positive	mcebio	pluskal_mce_1D2_P17_id
PHHZKBMVRPULAW-UHFFFAOYSA-N	PHHZKBMVRPULAW	Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F	Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F	2055397-18-5	"['2055397-18-5', 'MOZ-IN-3', 'WM-8014', ""4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide"", 'CHEMBL4455897', ""N'-(4-Fluoro-5-methyl-[1,1'-biphenyl]-3-carbonyl)benzenesulfonohydrazide"", 'MFCD31630714', 'WM 8014', ""[1,1'-Biphenyl]-3-carboxylic acid, 4-fluoro-5-methyl-, 2-(phenylsulfonyl)hydrazide"", 'SCHEMBL20233020', 'BCP29114', 'EX-A3385', 'BDBM50518832', 's6655', 'WM8014', 'AKOS037515576', 'AC-35735', 'BS-16426', 'BW166844', 'SY273942', 'HY-102060', 'CS-0022886', 'D80604', ""N'-(benzenesulfonyl)-2-fluoro-3-methyl-5-phenylbenzohydrazide"", ""N'-(benzenesulfonyl)-4-fluoro-5-methyl-[1,1'-biphenyl]-3-carbohydrazide"", ""4-Fluoro-5-methyl- 2-(phenylsulfonyl)hydrazide-[1,1'-biphenyl]-3-carboxylic acid"", 'N inverted exclamation mark -(4-Fluoro-5-methylbiphenyl-3-carbonyl)benzenesulfonohydrazide', '7KM', '2055397-18-5', 'WM-8014', '2055397-18-5']"	384.094392	2.826970000000001	missing	mcebio	pluskal_mce_1D2_P18_id
XFALPSLJIHVRKE-GFCCVEGCSA-N	XFALPSLJIHVRKE	Cn1nnc(-c2ncc(-c3c(F)cc(N4CC(CO)OC4=O)cc3)cc2)n1	Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](CO)OC4=O)cc3)cc2)n1	Tedizolid	['Tedizolid', 'Torezolid', '856866-72-3', 'TR-700', 'DA-7157', 'CHEBI:82717', 'Da 7157', 'UNII-97HLQ82NGL', '97HLQ82NGL', 'previously torezolid', 'TR 700', 'DTXSID10234975', 'TR700', '(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '(R)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-(hydroxymethyl)oxazolidin-2-one', '2-Oxazolidinone, 3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl)phenyl)-5-(hydroxymethyl)-, (5R)-', '(5R)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-(hydroxymethyl)oxazolidin-2-one', '(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-(hydroxymethyl)oxazolidin-2-one', '3-(3-fluoro-4-(6-(2-methyl-2h-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-hydroxymethyloxazolidin-2-one', 'Tedizolid [USAN:INN]', 'tedizolidum', '(5R)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '(5R)-3-{3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)oxazolidin-2-one', 'torezolid; Sivextro', 'TEDIZOLID [INN]', 'TEDIZOLID [MI]', 'Tedizolid (USAN/INN)', 'TEDIZOLID [USAN]', 'TEDIZOLID [VANDF]', 'TEDIZOLID [WHO-DD]', 'SCHEMBL440398', 'CHEMBL1257051', 'GTPL10865', 'DTXCID40157466', 'J01XX11', 'XFALPSLJIHVRKE-GFCCVEGCSA-N', 'BCP02830', 'EX-A5826', 'BDBM50491954', 'MFCD19442562', 's5278', 'AKOS025401974', 'CCG-268294', 'CS-0687', 'DB14569', 'NCGC00379072-02', '(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one', 'AC-27738', 'AS-56108', 'HY-14855', 'NS00133770', 'D09685', 'EN300-18530167', 'Q7825683', '(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '(R)-3-(4-(2-(2-methyltetrazol-5-yl)pyridin-5-yl)-3-fluorophenyl)-5-hydroxymethyl oxazolidin-2-on', '(R)-3-(4-(2-(2-methyltetrazol-5-yl)pyridin-5-yl)-3-fluorophenyl)-5-hydroxymethyl oxazolidin-2-one', 'U7V', '1431699-67-0', 'A14965', '(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-2-oxazolidinone', 'TR 700; Torezolid; DA-7157', 'Tedizolid', 'Tedizolid', '856866-72-3']	370.118967	0.2550499999999996	positive	mcebio	pluskal_mce_1D2_P18_id
JDARDSVOVYVQST-MRXNPFEDSA-N	JDARDSVOVYVQST	Cn1c(=O)oc2c1ccc(-n1cc(C(=O)O)c(=O)n(C3CCc4c3cccc4C(F)(F)F)c1=O)c2	Cn1c(=O)oc2c1ccc(-n1cc(C(=O)O)c(=O)n([C@@H]3CCc4c3cccc4C(F)(F)F)c1=O)c2	Fulacimstat	['Fulacimstat', '1488354-15-9', 'BAY1142524', 'VIR72PP4ZU', 'BAY-1142524', '1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid', '1-(2,3-Dihydro-3-methyl-2-oxo-6-benzoxazolyl)-3-((1R)-2,3-dihydro-4-(trifluoromethyl)-1H-inden-1-yl)-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid', '5-Pyrimidinecarboxylic acid, 1-(2,3-dihydro-3-methyl-2-oxo-6-benzoxazolyl)-3-((1R)-2,3-dihydro-4-(trifluoromethyl)-1H-inden-1-yl)-1,2,3,4-tetrahydro-2,4-dioxo-', 'Fulacimstat  [INN]', 'UNII-VIR72PP4ZU', 'FULACIMSTAT [INN]', 'Fulacimstat; BAY1142524', 'Fulacimstat(BAY 1142524)', 'CHEMBL4297596', 'SCHEMBL16701233', 'EX-A2732', 'DB15085', 'BAY 1142524', 'AC-35608', 'MS-29052', 'HY-109059', 'CS-0032987', 'G16473', '(R)-1-(3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)-2,4-dioxo-3-(4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid', '1-(3-Methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2,4-dioxo-3-((1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid', '1-(3-Methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid', 'BAY1142524BAY1142524', 'Fulacimstat', 'Fulacimstat', '1488354-15-9']	487.09912	4.559100000000003	both	mcebio	pluskal_mce_1D2_P18_id
KCSNGWMKFYVMKF-HGYIIGRXSA-N	KCSNGWMKFYVMKF	CC(=O)NCC(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)C(C)O	CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O	BIO-11006	['BIO-11006', '901117-03-1', '(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid', 'AC-GAQFSKTAAK', '609AWV0US2', 'DB14886', 'L-LYSINE, N-ACETYLGLYCYL-L-ALANYL-L-GLUTAMINYL-L-THREONYL-L-SERYL-L-LYSYL-L-THREONYL-L-ALANYL-L-ALANYL-', 'N-ACETYLGLYCYL-L-ALANYL-L-GLUTAMINYL-L-THREONYL-L-SERYL-L-LYSYL-L-THREONYL-L-ALANYL-L-ALANYL-L-LYSINE', 'BIO-11006 (acetate)', 'HY-106377A', 'MS-31973', 'CS-0094069', 'BIO-11006 acetate salt (901117-03-1 free base)', '(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid;acetic acid', 'BIO-11006', 'BIO-11006 (acetate)', '901117-03-1']	1049.550559	-6.285410000000019	both	mcebio	pluskal_mce_1D2_P18_id
ZNHUFUZDUQRKBB-VXKWHMMOSA-N	ZNHUFUZDUQRKBB	NC(N)=NCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)Nc1cc2ccccc2cc1	NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1cc2ccccc2cc1	N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE	['N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE', '115871-02-8', 'MC-207,110', 'Phenylalanine Arginine Beta-naphthylamide', 'CHEMBL56252', 'CHEBI:6611', '(S)-2-((S)-2-Amino-3-phenylpropanamido)-5-guanidino-N-(naphthalen-2-yl)pentanamide', '(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide', 'MC-207,110 dihydrochloride', 'AC1L9EE8', 'L-Argininamide, L-phenylalanyl-N-2-naphthalenyl-', 'SCHEMBL1738816', 'mc207110', 'ZNHUFUZDUQRKBB-VXKWHMMOSA-N', 'BDBM50102053', 'phenylalanyl-arginine beta-naphthylamide', 'Phenylalanine Arginine-Beta-Naphthylamide', 'MC2', 'L-phenylalanyl-N-naphthalen-2-yl-L-argininamide', 'Q27107268', '(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-5-guanidino-N-(2-naphthyl)pentanamide', '(S)-2-((S)-2-Amino-3-phenyl-propionylamino)-5-guanidino-pentanoic acid naphthalen-2-ylamide', '(S)-2-((S)-2-amino-3-phenylpropanamido)-5-(diaminomethyleneamino)-N-(naphthalen-2-yl)pentanamide', '1N-(2-naphthyl)-5-amino(imino)methylamino-2-[1-amino-2-phenyl-(1S)-ethylcarboxamido]-(2S)-pentanamide', 'MC-207110', '100929-99-5', 'PAβN (dihydrochloride)', 'Phe-Arg beta-naphthylamide dihydrochloride', 'PAbetaN dihydrochloride', 'PA|AN (dihydrochloride)', '(S)-2-((S)-2-Amino-3-phenylpropanamido)-5-guanidino-N-(naphthalen-2-yl)pentanamide dihydrochloride', 'PAbN dihydrochloride', 'PA??N dihydrochloride', 'PAN (dihydrochloride)', 'Phe-Arg-betaNA 2HCl', 'H-Phe-Arg-bNA 2HCl', 'MC-207110 dihydrochloride', 'CHEMBL3217151', 'Phe-Arg-beta-naphthylamide 2HCl', 'AMY41576', 'MFCD00058046', 'AKOS027430405', 'CS-6549', 'HY-101444A', 'Phe-Arg-b-naphthylamide dihydrochloride', 'AS-76785', 'E78401', 'A919812', 'J-000270', 'MC-207,110 dihydrochloride;Phe-Arg--naphthylamide dihydrochloride', 'Phe-Arg-b-naphthylamide dihydrochlorideMC-207,110 dihydrochloride', 'MC-207,110 dihydrochloride; Phe-Arg-β-naphthylamide dihydrochloride', 'N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE', 'PAβN (dihydrochloride)', '100929-99-5']	446.243024	1.0229600000000043	both	mcebio	pluskal_mce_1D2_P18_id
NBRQRXRBIHVLGI-OWXODZSWSA-N	NBRQRXRBIHVLGI	NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)CC3CC2CC1=O	NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)C[C@H]3C[C@H]2CC1=O	Incyclinide	['Incyclinide', 'Metastat', '15866-90-7', 'CMT-3', 'COL-3', 'NSC-683551', '21G64WZQ4I', 'Incyclinide (USAN)', 'INCYCLINIDE [USAN]', '(4aS,5aR,12aS)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Tetracycline CMT-3', '2-Naphthacenecarboxamide, 1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4aS,5aR,12aS)-', 'Incyclinide [USAN:INN]', 'CMT 3', 'COL 3', 'UNII-21G64WZQ4I', '4-De(dimethylamino)sancycline', 'Metastat (TN)', 'NSC 683551', 'INCYCLINIDE [INN]', '4-De(dimethylamino)-6-demethyl-6-deoxytetracycline', 'CMT-3;COL-3', 'SCHEMBL1649092', 'SCHEMBL8070405', 'CHEMBL2104970', 'DTXSID801032905', 'AKOS040741877', 'CS-7504', 'DB11647', 'HY-13648', 'MS-25976', 'NS00068709', 'D04519', 'E87844', 'Q27253551', '(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '(4AS,5AR,12AS)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-2-NAPHTHACENECARBOXAMIDE', '2-Naphthacenecarboxamide, 1,4,4a,5,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4aS-(4aalpha,5aalpha,12aalpha))-', 'CMT-3; COL-3', 'Incyclinide', 'Incyclinide', '15866-90-7']	371.100502	-0.1479300000000005	negative	mcebio	pluskal_mce_1D2_P18_id
PQFRTXSWDXZRRS-UHFFFAOYSA-N	PQFRTXSWDXZRRS	Cn1c([N+](=O)[O-])cnc1COC(N)=O	Cn1c([N+](=O)[O-])cnc1COC(N)=O	ronidazole	['ronidazole', '7681-76-7', 'Ronidazol', 'Ridzol', 'Ridzol P', 'Ridazole', 'Dugro', '(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate', '(1-Methyl-5-nitroimidazol-2-yl)methyl carbamate', 'Ronidazolum', 'Ronidazol-pharmachim', '1H-Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate (ester)', 'Ronidazol [INN-Spanish]', 'Ronidazolum [INN-Latin]', '1-Methyl-5-nitroimidazole-2-methanol carbamate ester', 'EINECS 231-675-1', 'NSC-757865', 'BRN 0886221', 'DTXSID6045400', 'UNII-E01R4M1063', 'AI3-27430', '1-Methyl-5-nitro-1H-imidazole-2-methanol carbamate ester', 'E01R4M1063', 'MLS000028665', 'Carbamidsaeure-((1-methyl-5-nitroimidazol-2-yl)methyl)ester', 'DTXCID4025400', 'CHEBI:141154', '(1-methyl-5-nitro-imidazol-2-yl)methyl carbamate', '5-23-10-00553 (Beilstein Handbook Reference)', 'Ronidazole (USAN)', 'NSC 757865', 'NCGC00016685-05', 'SMR000058887', 'CAS-7681-76-7', 'Ronidazol (INN-Spanish)', 'RONIDAZOLE [USAN]', 'Ronidazolum (INN-Latin)', 'RONIDAZOLE (MART.)', 'RONIDAZOLE [MART.]', 'carbamic acid (1-methyl-5-nitro-2-imidazolyl)methyl ester', 'MCMN', 'Ronidazol-pharmachim [Bulgarian]', 'SR-01000000287', 'Ronidazole [USAN:INN:BAN]', '1-Methyl-5-nitro-1H-imidazole-2-methanol 2-Carbamate', 'Spectrum_001147', 'RONIDAZOLE [MI]', 'RONIDAZOLE [INN]', 'Opera_ID_1383', 'Prestwick0_001115', 'Prestwick1_001115', 'Prestwick2_001115', 'Prestwick3_001115', 'Spectrum2_001037', 'Spectrum3_001461', 'Spectrum4_000450', 'Spectrum5_001151', '1-Methyl-2-carbamoyloxymethyl-5-nitroimidazole', '1-Methyl-2-(carbamoyloxymethyl)-5-nitroimidazole', 'BSPBio_001250', 'BSPBio_002981', 'KBioGR_000840', 'KBioSS_001627', 'DivK1c_000927', 'SCHEMBL635714', 'SPECTRUM1501154', 'SPBio_001253', 'SPBio_003115', 'Ronidazole, analytical standard', 'BPBio1_001375', 'CHEMBL290299', 'CHEBI:94804', 'HMS502O09', 'KBio1_000927', 'KBio2_001627', 'KBio2_004195', 'KBio2_006763', 'KBio3_002481', 'NINDS_000927', 'HMS1571O12', 'HMS1921L13', 'HMS2092H21', 'HMS2098O12', 'HMS2236G04', 'HMS3370P07', 'HMS3652I06', 'HMS3715O12', 'Pharmakon1600-01501154', 'HY-B0565', 'Tox21_110560', 'Tox21_303404', 'CCG-40249', 'MFCD00133801', 'NSC757865', 'AKOS016014971', 'Tox21_110560_1', 'Ronidazole (1000 ug/mL in Methanol)', 'IDI1_000927', 'NCGC00016685-01', 'NCGC00016685-02', 'NCGC00016685-03', 'NCGC00016685-04', 'NCGC00016685-06', 'NCGC00016685-07', 'NCGC00016685-11', 'NCGC00021749-03', 'NCGC00021749-04', 'NCGC00021749-05', 'NCGC00257484-01', 'AS-10175', 'SBI-0051664.P002', 'AB00052226', 'NS00000699', 'S4062', 'SW197236-3', 'A19431', 'D05752', 'AB00052226_14', 'AB00052226_15', 'Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate', 'Q7365706', 'SR-01000000287-2', 'SR-01000000287-3', 'BRD-K94266545-001-15-9', '(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate #', '1-methyl-5-nitro-1h-imidazole-2-methanolcarbamateester', '1H-Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate', '1-methyl-5-nitro-1H-imidazole-2-methanol  carbamate ester', 'Ronidazole; (1-Methyl-5-nitro-imidazol-2-yl)methyl carbamate', 'FT-0674455', 'FT-0674456', 'ronidazole', 'Ronidazole', '7681-76-7']	200.054555	-0.5117200000000002	positive	mcebio	pluskal_mce_1D2_P18_id
KXMTXZACPVCDMH-UHFFFAOYSA-N	KXMTXZACPVCDMH	COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1CO	COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1CO	bicyclol	"['bicyclol', '118159-48-1', ""Methyl 5'-(hydroxymethyl)-7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5-carboxylate"", 'Bicyclol [WHO-DD]', '9734122TH2', ""4,4'-Bi-1,3-benzodioxole)-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester"", ""5'-(hydroxymethyl)-7,7'-dimethoxy-[4,4'-bi-1,3-benzodioxole]-5-carboxylic acid, methyl ester"", 'UNII-9734122TH2', 'SY 801', 'methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate', 'CHEMBL482035', 'SCHEMBL9600725', 'Bicyclol, >=98% (HPLC)', 'DTXSID30152026', 'SY801', 'BCP25554', 'HY-B0766', 's6453', 'AKOS016007877', ""6-methoxycarbonyl-6'-hydroxymethyl-2,3,2',3'-bis(methylenedioxy)-4,4'-dimethoxybiphenyl"", 'NCGC00408803-01', ""4,4'-bi-(1,3-benzodioxole)-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester"", 'AS-16866', 'F85022', 'J-003718', 'Q27271958', ""5'-(Hydroxymethyl)-7,7'-dimethoxy-4,4'-bi(1,3-benzodioxole)-5-carboxylic acid methyl ester"", 'bicyclol', 'Bicyclol', '118159-48-1']"	390.095082	-1.1567999999999987	positive	mcebio	pluskal_mce_1D2_P18_id
NUAQIRUAZSJTAI-YRPZDAAMSA-N	NUAQIRUAZSJTAI	CC(C)CC(N)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4c(c(O)cc(O)c4)-c4cc3ccc4O)C(O)c3cc(Cl)c(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2c(Cl)cc(cc2)C1O	CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4c(c(O)cc(O)c4)-c4cc3ccc4O)[C@H](O)c3cc(Cl)c(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2c(Cl)cc(cc2)[C@H]1O	Norvancomycin	['Norvancomycin', 'DESMETHYLVANCOMYCIN', '56-DEMETHYLVANCOMYCIN', 'NORVANCOMYCIN [WHO-DD]', 'ANTIBIOTIC A 51568A', 'ANTIBIOTIC A-51568A', 'CHEMBL4303504', 'NCGC00484083-01', 'J985.647A', 'Q27274780', 'A-51568A', '213997-73-0', 'Norvancomycin (hydrochloride)', 'Norvancomycin hydrochloride', 'Desmethyl-vancomycin hydrochloride', 'OV842925ZC', 'Norvancomycin hydrochloride [WHO-DD]', 'UNII-OV842925ZC', 'Vancomycin, 56-demethyl-, monohydrochloride', 'Vancomycin, 56-demethyl-, hydrochloride (1:1)', 'HY-B1924', 'CS-5020', 'MS-32176', 'Q27285853', 'Norvancomycin', 'Norvancomycin (hydrochloride)', '213997-73-0']	1433.41455	-4.507350000000021	missing	mcebio	pluskal_mce_1D2_P18_id
RXZBMPWDPOLZGW-XMRMVWPWSA-N	RXZBMPWDPOLZGW	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	roxithromycin	['roxithromycin', '80214-83-1', 'Rulide', 'Roxithromycinum', 'Roxithromycine', 'Roxitromicina', 'RU 965', 'RU 28965', 'RU-965', 'Rulid', 'CHEBI:48935', 'NSC-758443', '21KOF230FA', 'RU-28965', 'Erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)', '9-(O-((2-Methoxyethoxy)methyl)oxime)erythromycin', 'Erythromycin 9-[O-[(2-methoxyethoxy)methyl]oxime]', 'DTXCID6021117', '(9E)-erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)', 'Roxithromycine [French]', 'Roxithromycinum [Latin]', 'Roxitromicina [Spanish]', '(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R,E)-6-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-10-(((2-methoxyethoxy)methoxy)imino)-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one', 'Rulide (TN)', '9-[O-[(2-Methoxyethoxy)methyl]oxime]erythromycin', 'SR-05000001850', 'MLS001304008', 'DTXSID8041117', 'CHEBI:48844', 'UNII-21KOF230FA', 'Erythromycin, 9-(O-((2-methoxyethoxy)methyl)oxime), (9E)-', 'CCRIS 3461', '(E)-roxithromycin', 'NCGC00016942-01', 'NCGC00182077-02', 'Roxithromycin,(S)', 'Roxithromycin [USAN:INN:BAN:JAN]', 'CAS-80214-83-1', 'RC2952', 'BRN 4286925', 'Spectrum5_001058', 'ROXITHROMYCIN [MI]', 'ROXITHROMYCIN [INN]', 'ROXITHROMYCIN [JAN]', 'ROXITHROMYCIN [USAN]', 'SCHEMBL65985', 'BSPBio_002717', 'ROXITHROMYCIN [MART.]', 'SPECTRUM1503276', '9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin', 'Erythromycin, 9-(O-((2-methoxyethoxy)methyl)oxime)', 'ROXITHROMYCIN [WHO-DD]', 'CHEMBL1214185', 'HMS501D04', 'HMS1922O19', 'HMS2093C11', 'HMS3714L09', 'Pharmakon1600-01503276', 'Roxithromycin (JP17/USAN/INN)', 'ROXITHROMYCIN [EP IMPURITY]', '(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one', 'HY-B0435', 'ROXITHROMYCIN [EP MONOGRAPH]', 'Tox21_110697', 'Tox21_113150', 'Tox21_301835', 'BDBM50248154', 'CCG-39329', 'NSC758443', 'AKOS015969730', 'DB00778', 'NSC 758443', 'IDI1_000382', 'NCGC00178510-01', 'NCGC00255408-01', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one', 'SBI-0051809.P002', 'D01710', 'AB00052342_02', 'SR-05000001850-1', 'SR-05000001850-2', 'BRD-K38684403-001-03-9', 'BRD-K38684403-001-05-4', 'Q27895851', '9-[O-[(2-Methoxyethoxy)methyl]oxime]erythromycin, (9E)-', '(E)-ERYTHROMYCIN-9-(O-((2-METHOXYETHOXY)METHYL)OXIME)', 'ERYTHROMYCIN 9-(E)-(O-((2-METHOXYETHOXY)METHYL)OXIME)', 'ERYTHROMYCIN A, 9-(O-(2-METHOXYETHOXYMETHYL)-OXIME)', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)m', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione 10-{O-[(2-methoxyethoxy)methyl]oxime} (non-preferred name)', '(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-((2,6DIDEOXY-3-C-METHYL-3-O-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)OXY)-14-ETHYL-7,12,13-TRIHYDROXY-10-((E)((2-METHOXYETHOXY)METHOXY)IMINO)-3,5,7,9,11,13HEXAMETHYL-6-((3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-.BETA.-D-XYLOHEXOPYRANOSYL)OXY)OXACYCLOTETRADECAN-2-ONE', '(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10', 'MFCD00214389', 'Roxithromycin 100 microg/mL in Acetonitrile', '(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R,E)-6-(((2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-10-(((2-methoxyethoxy)methoxy)imino)-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one', 'roxithromycin', 'Roxithromycin', '80214-83-1']	836.52457	2.209600000000008	positive	mcebio	pluskal_mce_1D2_P18_id
VURDNNVAYZDGDK-UHFFFAOYSA-N	VURDNNVAYZDGDK	Nc1c(NC(=O)c2cc3c(cc2)nc(N2CCNCC2)cc3)cc(-c2cccs2)cc1	Nc1c(NC(=O)c2cc3c(cc2)nc(N2CCNCC2)cc3)cc(-c2cccs2)cc1	1609389-52-7	['1609389-52-7', 'ACY-957', 'N-[2-Amino-5-(2-thienyl)phenyl]-2-(1-piperazinyl)-6-quinolinecarboxamide', 'HDAC Inhibitor C001', '6-Quinolinecarboxamide, n-[2-amino-5-(2-thienyl)phenyl]-2-(1-piperazinyl)-', 'N-(2-Amino-5-(thiophen-2-yl)phenyl)-2-(piperazin-1-yl)quinoline-6-carboxamide', 'N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoline-6-carboxamide', 'N-[2-amino-5-(thiophen-2-yl)phenyl]-2-(piperazin-1-yl)quinoline-6-carboxamide', 'CHEMBL3927842', 'SCHEMBL15666003', 'BDBM182757', 'GLXC-25580', 'BCP25969', 'EX-A7298', 'AKOS027460739', 'BA168232', 'MS-27620', 'US9145412, Table 1, Compound 23', 'ACY957;ACY 957;HDAC Inhibitor C001', 'DB-213880', 'HY-104008', 'CS-0023625', 'G15876', '1609389-52-7', 'ACY-957', '1609389-52-7']	429.162331	2.202420000000001	both	mcebio	pluskal_mce_1D2_P19_id
PILMFSWQYWYOJC-UHFFFAOYSA-N	PILMFSWQYWYOJC	CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2c2ccccc2)cc1	CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2c2ccccc2)cc1	SBC-110736	['SBC-110736', '1629166-02-4', 'N-(4-(2-phenyl-4-(p-tolyl)piperazine-1-carbonyl)phenyl)acetamide', 'N-[4-(2-Phenyl-4-p-tolyl-piperazine-1-carbonyl)-phenyl]-acetamide', 'SBC-1107326', 'N-[4-[4-(4-methylphenyl)-2-phenylpiperazine-1-carbonyl]phenyl]acetamide', 'N-{4-[4-(4-methylphenyl)-2-phenylpiperazine-1-carbonyl]phenyl}acetamide', 'SBC110736', 'CID 78425817', 'SCHEMBL19971958', 'BCP30128', 'EX-A2194', 'AKOS030528609', 'CS-6867', 'AC-33609', 'MS-27154', 'HY-101832', 'SBC 110736; SBC110736', 'G15988', 'SBC 110736', 'SBC-110736', 'SBC-110736', '1629166-02-4']	413.210327	3.731770000000002	both	mcebio	pluskal_mce_1D2_P19_id
NLFLXLJXEIUQDL-UHFFFAOYSA-N	NLFLXLJXEIUQDL	N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1	N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1	Gusacitinib	['Gusacitinib', '1425381-60-7', 'ASN-002', 'ASN002', 'Gusacitinib [INN]', 'Gusacitinib [USAN]', 'EN3351', 'Gusacitinib [USAN:INN]', '4801QYW816', 'EN-3351', 'UNII-4801QYW816', 'WHO 10976', '2-[1-[4-[4-(4-hydroxypiperidin-1-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile', '2-(1-(4-((4-(4-Hydroxypiperidin-1-yl)phenyl)amino)-5-oxo-5,6-dihydropyrimido[4,5-d]pyridazin-2-yl)piperidin-4-yl)acetonitrile', '1-(4-(4-(4-Hydroxy-piperidin-1-yl)-phenylamino)-5-oxo-5,6-dihydro-pyrimido(4,5-D)pyridazin-2-yl)-piperidin-4-YL-acetonitrile', '4-Piperidineacetonitrile, 1-(5,6-dihydro-4-((4-(4-hydroxy-1-piperidinyl)phenyl)amino)-5-oxopyrimido(4,5-d)pyridazin-2-yl)-', 'Gusacitinib (USAN/INN)', 'Gusacitinib (ASN-002)?', 'GUSACITINIB [WHO-DD]', 'CHEMBL4594275', 'SCHEMBL14717111', 'GTPL10000', 'BCP31675', 'EX-A2668', 'BDBM50595921', 'NSC818003', 'AKOS040741172', 'NSC-818003', 'MS-28452', 'DB-133043', 'example 189 [WO2013028818A1]', 'HY-103018', 'ASN-002; ASN 002; ASN002', 'CS-0023113', 'D11676', 'F78024', '2-(1-(4-(4-(4-Hydroxypiperidin-1-yl)phenylamino)-5-oxo-5,6-dihydropyrimido[5,4-d]pyridazin-2-yl)piperidin-4-yl)acetonitrile', '2-[1-(4-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5-oxo-3H-pyrimido[4,5-d]pyridazin-2-yl)piperidin-4-yl]acetonitrile', 'ASN-002ASN-002', 'Gusacitinib', 'Gusacitinib', '1425381-60-7']	460.233522	1.496909999999999	positive	mcebio	pluskal_mce_1D2_P19_id
RXRVCJFGSOVYLG-LLVKDONJSA-N	RXRVCJFGSOVYLG	CC1CN(c2c(F)nccc2)C(=O)c2cc(COc3ncc(Cl)cc3)nn21	C[C@@H]1CN(c2c(F)nccc2)C(=O)c2cc(COc3ncc(Cl)cc3)nn21	VU0650786	['VU0650786', '1809085-30-0', '(7R)-2-[(5-Chloropyridin-2-yl)oxymethyl]-5-(2-fluoropyridin-3-yl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one', 'CHEMBL3617655', 'VU 0650786', 'SCHEMBL24606218', 'GTPL10237', 'BDBM50122111', 'AKOS040740545', 'MS-26420', 'HY-108710', 'CS-0030141', 'VU-0650786', 'G16665', '(7R)-2-{[(5-chloropyridin-2-yl)oxy]methyl}-5-(2-fluoropyridin-3-yl)-7-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one', '(7R)-2-{[(5-chloropyridin-2-yl)oxy]methyl}-5-(2-fluoropyridin-3-yl)-7-methyl-6H,7H-pyrazolo[1,5-a]pyrazin-4-one', 'VU0650786', 'VU0650786', '1809085-30-0']	387.089831	2.31356	positive	mcebio	pluskal_mce_1D2_P19_id
HNSGVPAAXJJOPQ-XOKHGSTOSA-N	HNSGVPAAXJJOPQ	COc1ccc(NC(=O)C2CC(C)CCC2C(C)C)cc1	COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1	68489-09-8	['68489-09-8', 'WS-12', 'WS 12', '(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide', 'Acoltremon', 'Fema No. 4681', '1L7BVT4Z4Z', 'N-(4-methoxyphenyl)-p-menthanecarboxamide', 'CHEMBL2441929', 'AVX-012', '(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide', '(1R,2S,5R)-2-ISOPROPYL-N-(4-METHOXYPHENYL)-5-METHYLCYCLOHEXANE-1-CARBOXAMIDE', 'Cyclohexanecarboxamide,N-(4-methoxyphenyl)-5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-', 'AR-15512', 'Cyclohexanecarboxamide, N-(4-methoxyphenyl)-5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-', '[1R,2S,5R]-N-(4-Methoxyphenyl)-p-menthanecarboxamide', 'HNSGVPAAXJJOPQ-XOKHGSTOSA-N', 'acoltremon [INN]', 'UNII-1L7BVT4Z4Z', 'GTPL4343', 'SCHEMBL2575067', 'DTXSID10460636', 'BDBM50442649', 'AKOS024457397', '(1R,2S,5R)-N-(4-METHOXYPHENYL)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXANECARBOXAMIDE', 'WS 12 is known as a TRPM8 agonist.', 'HY-108449', 'CS-0028711', 'E77039', 'Q27089230', 'N-(4-Methoxyphenyl)-5-methyl-2- (1-methylethyl)cyclohexanecarboxamide, (1R,2S,5R)-', '847565-93-9', 'Cyclohexanecarboxamide, N-(4-methoxyphenyl)-5-methyl-2-(1-methylethyl)-, [1R-(1alpha,2beta,5alpha)]-', 'KXS', 'WS12', '(1R*,2S*)-N-(4-Methoxyphenyl)-5-methyl-2-(1-methylethyl)cyclohexanecarboxamide', '(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(1-methylethyl)cyclohexane-carboxamide', '(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.', '68489-09-8', 'WS-12', '68489-09-8']	289.204179	3.499080000000003	positive	mcebio	pluskal_mce_1D2_P19_id
QUAFTMJUVQDZHE-UHFFFAOYSA-N	QUAFTMJUVQDZHE	Cn1c2c(C(=O)C(Nc3ccc(Cl)cc3)=CC2=O)c2c1ccc(O)c2	Cn1c2c(C(=O)C(Nc3ccc(Cl)cc3)=CC2=O)c2c1ccc(O)c2	Antifungal agent 1	['Antifungal agent 1', '1265166-14-0', '3-(4-chloroanilino)-6-hydroxy-9-methylcarbazole-1,4-dione', 'Antifungalagent1', 'SCHEMBL23928092', 'AKOS040732441', 'CS-7639', 'MS-25477', 'HY-102025', 'G16117', 'Antifungal agent 1', 'Antifungal agent 1', '1265166-14-0']	352.06147	2.53144	both	mcebio	pluskal_mce_1D2_P19_id
DXZBHVQOULDEPN-UHFFFAOYSA-N	DXZBHVQOULDEPN	Nc1c2c(=O)n(C3CCC(=O)NC3=O)nnc2ccc1	Nc1c2c(=O)n(C3CCC(=O)NC3=O)nnc2ccc1	TD-106	['TD-106', '2250288-69-6', 'CHEMBL4453708', '3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)piperidine-2,6-dione', '3-(5-Amino-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)piperidine-2,6-dione', 'SCHEMBL21751117', 'AKOS037653340', 'AT11481', 'HY-114406', 'CS-0084975', 'TD-106', 'TD-106', '2250288-69-6']	273.086189	-0.5577399999999999	positive	mcebio	pluskal_mce_1D2_P19_id
SZYYBVWPURUFRR-UHFFFAOYSA-N	SZYYBVWPURUFRR	CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21	CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21	Cruzain-IN-1	['Cruzain-IN-1', '1199523-24-4', 'ML092', 'CHEMBL567341', 'MMV676881', '6-(3,5-difluoroanilino)-9-ethyl-2-purinecarbonitrile', '6-(3,5-difluoroanilino)-9-ethylpurine-2-carbonitrile', '6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile', '6-((3,5-Difluorophenyl)amino)-9-ethyl-9H-purine-2-carbonitrile', 'Cruzain-IN-1ML092', 'Cruzain-IN-1;ML-092', 'ML092  Cruzain-IN-1', 'MLS002471782', 'CHEBI:92430', 'DTXSID201347893', 'HMS2203P24', 'HMS3332L09', '6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-carbonitrile', 'BCP29960', 'ZXB52324', '9H-Purine-2-carbonitrile, 6-[(3,5-difluorophenyl)amino]-9-ethyl-', 'BDBM50303420', 'AKOS037515628', 'NCGC00181918-01', 'NCGC00181918-02', 'BS-14613', 'HY-10836', 'ML092;ML 092;ML-092', 'SMR001395197', 'CS-0002855', 'S0722', 'D80998', 'EN300-7501911', 'SR-01000860687', 'SR-01000860687-2', 'Q27164166', 'Z2941522289', '6-[(3,5-DIFLUOROPHENYL)AMINO]-9-ETHYLPURINE-2-CARBONITRILE', 'Cruzain-IN-1', 'Cruzain-IN-1', '1199523-24-4']	300.093501	1.4953299999999998	both	mcebio	pluskal_mce_1D2_P19_id
MBKDYNNUVRNNRF-UHFFFAOYSA-N	MBKDYNNUVRNNRF	O=P(O)(O)CP(=O)(O)O	O=P(O)(O)CP(=O)(O)O	Methylenediphosphonic acid	"['Methylenediphosphonic acid', 'MEDRONIC ACID', '1984-15-2', 'Phosphonic acid, methylenebis-', 'methanediphosphonic acid', 'phosphonomethylphosphonic acid', 'Medronate', 'Acido medronico', 'Acide medronique', 'Acidum medronicum', 'Methylene diphosphonic acid', 'Methylene diphosphonate', 'MDP-BRACCO', 'Methylenebis(phosphonic acid)', 'methanebisphosphonic acid', 'methanediylbis(phosphonic acid)', 'Methylene-1,1-bisphosphonic acid', 'EINECS 217-851-0', 'Phosphonic acid, methylenedi-', 'UNII-73OS0QIN3O', '73OS0QIN3O', ""Phosphonic acid, P,P'-methylenebis-"", 'Acide medronique [INN-French]', 'Acido medronico [INN-Spanish]', 'Acidum medronicum [INN-Latin]', '(Phosphonomethyl)phosphonic acid', 'DTXSID8045696', 'CHEBI:43945', 'TECHNETIUM Tc 99m MEDRONATE', 'MLS000048571', 'CHEMBL180570', 'DTXCID6025696', 'MFCD00002139', 'Medronic acid (USAN)', 'SMR000060476', 'MEDRONIC ACID (II)', 'MEDRONIC ACID [II]', 'MEDRONIC ACID [USAN]', 'MEDRONIC ACID (MART.)', 'MEDRONIC ACID [MART.]', 'Acide medronique (INN-French)', 'Acido medronico (INN-Spanish)', 'Acidum medronicum (INN-Latin)', 'CH6O6P2', 'MDN', 'medronic-acid', 'Medronic acid [USAN:INN:BAN]', 'Methylene diphsphonate', 'methandiphosphonic acid', 'Opera_ID_703', 'MEDRONIC ACID [MI]', 'MEDRONIC ACID [INN]', 'SCHEMBL66716', 'Methylene bis-phosphonic acid', 'MDP, Methanediphosphonic acid', 'Bis(dihydroxyphosphoryl)methane', 'Phosphonomethyl-phosphonic acid', 'MEDRONIC ACID [WHO-DD]', 'MBKDYNNUVRNNRF-UHFFFAOYSA-', 'AMY31948', 'BCP20495', 'Methylenediphosphonic acid, >=99%', 'Tox21_110974', 'BDBM50162816', 'STL302043', 'AKOS001031749', 'DB14078', 'NCGC00037856-01', 'NCGC00037856-02', 'SY008079', 'CAS-1984-15-2', 'METHYLENE DIPHOSPHONIC ACID [VANDF]', 'DB-009770', 'HY-108309', 'CS-0028208', 'M0843', 'NS00026458', 'D04887', 'diethylenetriaminepentakis(methylphosphonic acid)', 'T72027', 'EN300-1179892', 'A928713', 'Q2823283', 'Z56782384', 'Medronic acid, European Pharmacopoeia (EP) Reference Standard', 'Methylenediphosphonic acid, for molecular studies & mass spectrometry', 'InChI=1/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)', 'FT-0628882', 'Methylenediphosphonic acidMethylenediphosphonic acid', 'Methylenediphosphonic acid', 'Medronic acid', '1984-15-2']"	175.963961	-0.7007000000000001	missing	mcebio	pluskal_mce_1D2_P19_id
RZHGONNSASQOAY-UHFFFAOYSA-N	RZHGONNSASQOAY	CCOC(=O)c1c(C(F)(F)F)n(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)nc1	CCOC(=O)c1c(C(F)(F)F)n(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)nc1	Pyr3	['Pyr3', '1160514-60-2', '1H-Pyrazole-4-carboxylic acid, 1-[4-[(2,3,3-trichloro-1-oxo-2-propen-1-yl)amino]phenyl]-5-(trifluoromethyl)-, ethyl ester', 'CHEMBL4177187', 'ethyl 1-(4-(2,3,3-trichloroacrylamido)phenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate', 'RZHGONNSASQOAY-UHFFFAOYSA-N', 'GTPL4293', 'SCHEMBL12274132', 'DTXSID60719181', 'Pyr3, >=98% (HPLC)', 'BDBM50450629', 'AKOS024457787', 'NCGC00370970-01', 'ethyl 1-[4-(2,3,3-trichloroprop-2-enoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate', 'MS-28331', 'HY-108465', 'CS-0028846', 'G12453', 'J-003374', 'Q27088485', 'ethyl 1-[4-(trichloroprop-2-enamido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate', '1-[4-(2,3,3-Trichloro-acryloylamino)-phenyl]-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester', 'Ethyl 1-{4-[(2,3,3-trichloroacryloyl)amino]phenyl}-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate', '1-[4-[(2,3,3-Trichloro-1-oxo-2-propen-1-yl)amino]phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid', 'Pyr3', 'Pyr3', '1160514-60-2']	454.981809	4.211760000000002	both	mcebio	pluskal_mce_1D2_P19_id
XYZXEEIUKQGUHB-UHFFFAOYSA-N	XYZXEEIUKQGUHB	O=S(=O)(c1cc2c(cc1)-c1c(cc(S(=O)(=O)N3CCCCC3)cc1)C2=NO)N1CCCCC1	O=S(=O)(c1cc2c(cc1)-c1c(cc(S(=O)(=O)N3CCCCC3)cc1)C2=NO)N1CCCCC1	CIL56	['CIL56', '300802-28-2', '2,7-bis(piperidin-1-ylsulfonyl)-9H-fluoren-9-one oxime', 'CA3 - Bio-X', '2,7-Bis(1-piperidinylsulfonyl)-9H-fluoren-9-one oxime', 'CA3', 'N-[2,7-bis(piperidine-1-sulfonyl)-9H-fluoren-9-ylidene]hydroxylamine', 'N-[2,7-BIS(PIPERIDINE-1-SULFONYL)FLUOREN-9-YLIDENE]HYDROXYLAMINE', 'ChemDiv1_019847', 'Oprea1_120721', 'Oprea1_311942', 'MLS000880133', 'CIL-56', 'CIL56(CA3)', 'CHEMBL1349063', 'REGID_for_CID_654092', 'SCHEMBL15540128', 'CIL56(CA3)?', 'HMS643G03', 'HMS2386B14', 'BCP29111', 'EX-A4240', 'NSC785526', 'NSC836049', 's8661', 'AKOS000577087', 'CCG-269608', 'NSC-785526', 'NSC-836049', 'SB19126', 'AS-56307', 'BC164191', 'HY-112063', 'CS-0043237', 'C74539', 'N-[(9E)-2,7-bis(piperidine-1-sulfonyl)-9H-fluoren-9-ylidene]hydroxylamine', '2,7-bis(piperidinosulfonyl)-9H-fluoren-9-one oxime', 'CIL56', 'CIL56', '300802-28-2']	489.139213	2.5373400000000004	missing	mcebio	pluskal_mce_1D2_P20_id
RNMAUIMMNAHKQR-QFBILLFUSA-N	RNMAUIMMNAHKQR	CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1	C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1	BAY-1436032	['BAY-1436032', '1803274-65-8', '3-(2-((4-(trifluoromethoxy)phenyl)amino)-1-((1R,5R)-3,3,5-trimethylcyclohexyl)-1H-benzo[d]imidazol-5-yl)propanoic acid', 'BAY1436032', 'BAY 1436032', 'RNMAUIMMNAHKQR-QFBILLFUSA-N', 'CHEMBL4206033', 'SCHEMBL17009632', 'BDBM404661', 'EX-A1606', 'NSC794487', 's8530', 'NSC-794487', 'US10344004, Test compound Table 3', 'AC-36182', 'MS-29100', 'HY-100020', 'CS-0017982', 'G15940', '3-(2-(4-(Trifluoromethoxy)phenylamino)-1-((1R,5R)-3,3,5-trimethylcyclohexyl)-1H-benzo[d]imidazol-5-yl)propanoic acid', '3-(2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]-1,3-benzodiazol-5-yl)propanoic acid', '3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid', 'BAY-1436032', 'BAY-1436032', '1803274-65-8']	489.223926	5.376240000000005	both	mcebio	pluskal_mce_1D2_P20_id
ITBGJNVZJBVPLJ-UHFFFAOYSA-N	ITBGJNVZJBVPLJ	O=S(=O)(NC1CCNCC1)c1c(C(F)(F)F)ccc(S(=O)(=O)c2ccccc2)c1	O=S(=O)(NC1CCNCC1)c1c(C(F)(F)F)ccc(S(=O)(=O)c2ccccc2)c1	915759-45-4	['915759-45-4', 'WAY 316606', 'WAY-316606', '5-(phenylsulfonyl)-N-(piperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide', 'CHEMBL495575', '5-(benzenesulfonyl)-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide', '915759-45-4 (free base)', 'Benzenesulfonamide,5-(phenylsulfonyl)-N-4-piperidinyl-2-(trifluoromethyl)-', '5-(Phenylsulfonyl)-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide', 'BenzenesulfonaMide, 5-(phenylsulfonyl)-N-4-piperidinyl-2-(trifluoroMethyl)-', '5-(BENZENESULFONYL)-N-(PIPERIDIN-4-YL)-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE', 'CS-0996', 'GTPL9945', 'SCHEMBL4618018', 'DTXSID90587395', 'CHEBI:140700', 'HMS3749G03', 'EX-A1883', 'BDBM50265467', 's5815', 'WAY316606', 'AKOS030526992', 'compound 1 [PMID: 19072540]', 'WAY-316606?', 'NCGC00378893-04', 'AC-36231', 'BS-17835', 'HY-10858', 'D83680', 'A915415', '5-(phenylsulfonyl)-N-4-piperidinyl-2-(trifluoromethyl)benzene sulfonamide', '5-(Benzenesulfonyl)-N-(piperidin-4-yl)-2-(trifluoromethyl)benzene-1-sulfonamide', '915759-45-4', 'WAY 316606', '915759-45-4']	448.073834	2.1897600000000006	both	mcebio	pluskal_mce_1D2_P20_id
OTGQTQBPQCRNRG-UHFFFAOYSA-N	OTGQTQBPQCRNRG	N=C(N)c1cc2c(cc(OC(=O)c3cccs3)cc2)s1	N=C(N)c1cc2c(cc(OC(=O)c3cccs3)cc2)s1	BCX 1470	['BCX 1470', '217099-43-9', '(2-carbamimidoyl-1-benzothiophen-6-yl) thiophene-2-carboxylate', 'BCX-1470', 'CHEMBL2220483', '2-(Aminoiminomethyl)benzo[b]thiophen-6-yl  ester-2-Thiophenecarboxylic  acid', '2-(Aminoiminomethyl)benzo[b]thiophen-6-yl ester-2-Thiophenecarboxylic acid', 'SCHEMBL7614663', 'BCX1470', 'DTXSID30431348', 'BDBM50201566', '2-(Aminoiminomethyl)benzo[b]thiophen-6-yl ester2-thiophenecarboxylicacid', 'AKOS030526719', 'CS-0313', 'HY-50874', 'J-506195', '2-Thiophenecarboxylic acid 2-(aminoiminomethyl)benzo[b]thiophene-6-yl ester', '217099-44-0', 'BCX 1470 (methanesulfonate)', 'BCX 1470 methanesulfonate', 'BCX 1470(methanesulfonate)', '(2-carbamimidoyl-1-benzothiophen-6-yl) thiophene-2-carboxylate;methanesulfonic acid', 'BCX1470methanesulfonate', 'CHEMBL2203422', 'HMS3748M19', 'CS-0314', '2-(Aminoiminomethyl)benzo[b]thiophen-6-yl ester 2-thiophenecarboxylic acid methanesulfonate', 'HY-50875', 'MS-26738', 'DB-066609', 'FT-0767761', 'F83644', 'BCX 1470', 'BCX 1470 (methanesulfonate)', '217099-44-0']	302.01837	2.465820000000001	positive	mcebio	pluskal_mce_1D2_P20_id
QBACGOWRJDBXSG-ONEGZZNKSA-N	QBACGOWRJDBXSG	CN(C)CC=CC(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1	CN(C)C/C=C/C(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1	Kinase inhibitor-1	['Kinase inhibitor-1', 'Tarlox-TKI', '2135696-72-7', 'TH-4000E', '(E)-N-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide', '(2E)-N-{4-[(3-bromo-4-chlorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-4-(dimethylamino)but-2-enamide', 'MJ8D2M76WN', 'GTPL9410', 'CHEMBL4802235', 'SCHEMBL11903013', 'SCHEMBL11903016', 'RN4000E', 'TH4000E', 'QBACGOWRJDBXSG-ONEGZZNKSA-N', 'EX-A3689', 'RN-4000E', 'AKOS040733533', 'HY-43533', 'MS-28478', 'CS-0083039', 'G16596', '(2E)-N-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)-2-butenamide', '(2E)-N-[4-[(3-Bromo-4-chlorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)-2-butenamide', '2-Butenamide, N-[4-[(3-bromo-4-chlorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)-, (2E)-', 'Kinase inhibitor-1', 'Tarlox-TKI', '2135696-72-7']	460.041399	2.67035	both	mcebio	pluskal_mce_1D2_P20_id
JGEBLDKNWBUGRZ-HXUWFJFHSA-N	JGEBLDKNWBUGRZ	CN(CC1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1ncc(-c3cn(C)nc3)cc1c2=O	CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1ncc(-c3cn(C)nc3)cc1c2=O	MK-2461	"['MK-2461', '917879-39-1', 'MK 2461', ""n-((2r)-1,4-dioxan-2-ylmethyl)-n-methyl-n'-[3-(1-methyl-1h-pyrazol-4-yl)-5-oxo-5h-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]sulfamide"", 'MK2461', '4200RD53XF', '9-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-2-(1-methylpyrazol-4-yl)-11-oxobenzo[1,2]cyclohepta[2,4-b]pyridine', ""N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]sulfamide"", ""Sulfamide, N-((2R)-1,4-dioxan-2-ylmethyl)-N-methyl-N'-(3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo(4,5)cyclohepta(1,2-b)pyridin-7-yl)-"", 'UNII-4200RD53XF', 'JGEBLDKNWBUGRZ-HXUWFJFHSA-N', ""Sulfamide, N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-"", 'SCHEMBL93526', 'GTPL7962', 'CHEMBL1802916', 'CHEMBL1822792', 'EX-A1566', 'BDBM50347659', 'NSC764580', 'NSC800795', 's2774', 'AKOS027282698', 'CCG-264723', 'CS-5537', 'NSC-764580', 'NSC-800795', 'NCGC00346695-01', 'NCGC00346695-02', 'NCGC00346695-05', 'AC-32072', 'AS-16288', 'HY-50703', 'SW219905-1', 'F85378', 'Q27086785', '14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', 'N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl{[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.0(3),?]pentadeca-1(15),3,5,7,9,11,13-heptaen-14-yl]amino}sulfonamide', 'MK 2461;MK2461', 'MK-2461', 'MK-2461', '917879-39-1']"	495.15764	1.4350200000000004	both	mcebio	pluskal_mce_1D2_P20_id
IKGXIBQEEMLURG-NVPNHPEKSA-N	IKGXIBQEEMLURG	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	RUTIN	"['RUTIN', '153-18-4', 'rutoside', 'Phytomelin', 'Birutan', 'Quercetin 3-rutinoside', 'Myrticolorin', 'Eldrin', 'Globulariacitrin', 'Ilixanthin', 'Osyritrin', 'Paliuroside', 'Tanrutin', 'Globularicitrin', 'Rutabion', 'Sophorin', 'Rutin trihydrate', 'Bioflavonoid', 'Violaquercitrin', 'Yunxianggan', 'Rutozyd', 'Venoruton', 'Melin', 'Rutine', '3-Rhamnoglucosylquercetin', 'Birutan Forte', '3-Rutinosyl quercetin', 'Oxyritin', 'Rutosido', 'Rutosidum', 'Rutinum', 'Quercetin 3-O-rutinoside', 'Rutinic acid', 'Quercetin-3-rutinoside', 'Novarrutina', 'Violaquercetrin', 'Rutinion acid', 'Quercitin 3-rutinoside', 'Quercetol 3-rhamnoglucoside', 'C.I. 75730', 'Birutin', 'Quercetin rhamnoglucosine', 'Vitamin P', ""3,3',4',5,7-Pentahydroxyflavone-3-rutinoside"", 'Quercetin-3beta-rutinoside', 'USAF CF-5', 'Quercetin 3-rhamnoglucoside', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'UNII-5G06TVY3R7', 'Rutosid', 'Rutoside [INN]', '5G06TVY3R7', 'CCRIS 7564', 'DTXSID3022326', 'CHEBI:28527', 'Quercetin 3-O-beta-D-rutinoside', 'Rutosidum [INN-Latin]', 'NSC 9220', 'NSC-9220', 'Rutosido [INN-Spanish]', 'EINECS 205-814-1', 'BRN 0075455', ""3-Rhamnoglucoside of 3,3',4',5,7-pentahydroxyflavone"", 'AI3-19098', 'CHEMBL226335', 'DTXCID802326', '5-18-05-00519 (Beilstein Handbook Reference)', 'Rutoside (INN)', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE', '3-[[6-O-(6-Deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', 'NCGC00160628-01', 'Rutosidum (INN-Latin)', 'Rutosido (INN-Spanish)', ""Flavone, 3,3',4',5,7-pentahydroxy-, 3-(O-rhamnosylglucoside)"", 'quercetin-3-O-rutinoside', 'RUTIN (USP-RS)', 'RUTIN [USP-RS]', 'Rutinoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', '4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'RUT', 'NSC9220', ""3-RHAMNOGLUCOSIDE OF 5,7,3',4'-TETRAHYDROXYFLAVONOL"", '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one', '3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', 'CAS-153-18-4', 'SMR000112560', 'Rutin [JAN:NF]', 'Neoisorutin', 'Not Applicable', 'Rutinoside, quercetin-3, beta-', 'hydroxyethylrutoside', 'Rutin (Rutoside)', 'Venoruton (TN)', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-mannopyranoside', 'MFCD00006830', 'Rutin,(S)', 'Rutin1541', ""3,3',4',5,7-Pentahydroxyflavone 3-rutinoside"", 'RUTIN [VANDF]', 'RUTIN [INCI]', '207671-50-9', 'RUTIN [DSC]', 'RUTIN [MI]', 'Rutoside [INN:JAN:NF]', 'RUTOSIDE [WHO-DD]', 'beta-Quercetin-3-rutinoside', 'BIDD:PXR0020', 'SCHEMBL23243', '4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'MLS000759398', 'MLS001424098', 'BIDD:ER0377', 'DivK1c_000644', 'MEGxp0_000068', 'Rutin from Sophora japonica L.', 'ACon1_000075', 'cid_5280805', 'HMS502A06', 'KBio1_000644', 'C05CA01', 'NINDS_000644', ""3,3',4',5,7-PENTAHYDROXYFLAVONE-3-RHAMNOGLUCOSIDE"", 'HMS2051B06', ""3'4'5,7-tetOH-Flavone-3-rut"", 'HY-N0148', 'Quercetin 3-O-beta-delta-rutinoside', 'Tox21_111945', 'Tox21_202602', 'BDBM50217942', 'Glucopyranoside, quercetin-3 6-O-alpha-L-rhamnopyranosyl-, beta-D', 'Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside)', 's2350', ""3,3',4',5,5',7-Hexahydroxyflavone (6-O-alpha-L-rhamnosyl-beta-D-glucoside)"", 'AKOS015895432', 'Glucopyranoside, quercetin-3 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', 'Quercetin, 3-(6-0-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)', 'Tox21_111945_1', 'CCG-100999', 'CS-5573', 'DB01698', 'DS-9708', 'NC00249', 'IDI1_000644', 'NCGC00160628-02', 'NCGC00160628-03', 'NCGC00260150-01', '4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'methyltetrahydro-2H-pyran-2-yloxy)methyl)', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3', 'NS00005273', 'R0035', 'C05625', 'D08499', 'AB00374708-09', 'tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'A809400', 'EN300-18388402', 'Q407857', 'SR-01000759399', '-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-', 'Q-201691', 'SR-01000759399-5', 'A8241DA0-6EC6-48BA-BD10-3F7BD61D42CE', 'BRD-K20482099-001-01-1', 'BRD-K20482099-001-11-0', 'quercetin 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]', 'QUERCETIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE', 'RUTIN (QUERCETIN-3-O-RUTINOSIDE) (CONSTITUENT OF GINKGO) [DSC]', '2-(3,4-dihydroxyphenyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-chromen-7-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Rutin', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-CHROMEN-4-ONE-3-YL 6-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOSIDE', '4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]-oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'Rutoside (rutin)', 'RUTIN (95%)', '3,3,4,5,7-PENTAHYDROXYFLAVONE-3-RHAMNOGLUCOSIDE', 'Rutoside; Quercetin 3-O-rutinoside', 'RUTIN', 'Rutin', '153-18-4']"	610.153385	-3.907699999999999	both	mcebio	pluskal_mce_1D2_P20_id
KBXLMOYQNDMHQT-KRWDZBQOSA-N	KBXLMOYQNDMHQT	COCCCOc1c(OC)cc2c(c1)CC(C(C)C)n1cc(C(=O)O)c(=O)cc-21	COCCCOc1c(OC)cc2c(c1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc-21	RG7834	['RG7834', '2072057-17-9', '(S)-6-Isopropyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydro-2h-pyrido[2,1-a]isoquinoline-3-carboxylic acid', 'CHEMBL4283853', '(6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid', 'RG7834 S-isomer', '56JM4WYS8E', 'SCHEMBL16942404', '(6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-(propan-2-yl)-2H,6H,7H-pyrido[2,1-a]isoquinoline-3-carboxylic acid', '(6S)-6-Isopropyl-10-methoxy-9-(3-methoxypropoxy)-2- oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid', 'EX-A3683', 'XHD05717', 'BDBM50467761', 'MFCD31555773', 'AKOS040736643', 'HY-117650A', 'RG 7834', 'RG-7834', 'AC-36677', 'MS-26831', 'RG7834 (Synonyms: RO 7020322)', 'CS-0084529', 'RO 7020322', 'RO-7020322', 'RG7834 (RO 7020322)', 'RO 7020322RO 7020322', 'oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid', '(6S)-6-Isopropyl-10-methoxy-9-(3-methoxypropoxy)-2-', '(6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6, 7-dihydrobenzo[a]quinolizine-3-carboxylic acid', '2H-Benzo[a]quinolizine-3-carboxylic acid, 6,7-dihydro-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylethyl)-2-oxo-, (6S)-', 'RG7834', 'RG7834', '2072057-17-9']	401.183838	2.8762300000000005	positive	mcebio	pluskal_mce_1D2_P20_id
PWNMXPDKBYZCOO-UHFFFAOYSA-N	PWNMXPDKBYZCOO	Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1	Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1	Prulifloxacin	['Prulifloxacin', '123447-62-1', 'NM441', 'Pruvel', 'Quisnon', 'NM-441', 'Prulifloxacin [INN]', 'Sword', '6-fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)piperazin-1-yl)-4-oxo-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid', 'Prulifloxacin (hydrochloride)', 'J42298IESW', '6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid', 'DTXSID0046480', 'NSC-759833', 'NCGC00164615-01', 'Prulifloxacin 100 microg/mL in Acetonitrile', 'NM 441', '1H,4H-(1,3)Thiazeto(3,2-a)quinoline-3-carboxylic acid, 6-fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)-1-piperazinyl)-4-oxo-', '1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylic acid, 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1-piperazinyl]-4-oxo-', '6-fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)piperazin-1-yl)-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid', 'DTXCID8026480', 'CCRIS 7686', 'CAS-123447-62-1', 'UNII-J42298IESW', 'PRULIFLOXACIN [MI]', 'PRULIFLOXACIN [JAN]', 'MLS006011767', 'PRULIFLOXACIN [MART.]', 'PRULIFLOXACIN [WHO-DD]', 'CHEMBL422648', 'NAD-441A', 'OPT-99', 'SCHEMBL1650794', 'CHEBI:32071', 'GTPL12860', 'PWNMXPDKBYZCOO-UHFFFAOYSA-N', 'BCP12727', 'HY-B0024', 'Tox21_112235', 'MFCD00864847', 's2071', 'AKOS005559236', 'NM441;AF 3013', 'Prulifloxacin (NM441, AF 3013)', 'Tox21_112235_1', 'AC-2012', 'AF 3012', 'DB11892', 'NSC 759833', 'SB18983', 'NCGC00164615-02', 'NCGC00164615-03', '(+-)-7-(4-((Z)-2,3-Dihydroxy-2-butenyl)-1-piperazinyl)-6-fluoro-1-methyl-4-oxo-1H,4H-(1,3)thiazeto(3,2-a)quinoline-3-carboxylic acid, cyclic carbonate', 'AS-13607', 'SMR000046722', 'FT-0651733', 'NS00068018', 'P2058', 'F20576', 'Prulifloxacin, >=98% (perchloric acid titration)', 'SR-01000872596', 'Prulifloxacin, Antibiotic for Culture Media Use Only', 'Q-101929', 'Q3924793', 'SR-01000872596-1', 'BRD-A92341659-001-01-6', '6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-4-ium-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate', 'Pufloxacin dioxolil', '6-fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl}-4-oxo-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid', 'BBL034010', 'STK626148', 'Prulifloxacin', 'Prulifloxacin', '123447-62-1']	461.105685	3.358430000000001	missing	mcebio	pluskal_mce_1D2_P20_id
IKLGYJACVCXYIL-UHFFFAOYSA-N	IKLGYJACVCXYIL	Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1	Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1	821794-92-7	['821794-92-7', 'FMK', '1-[4-Amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone', 'CHEMBL515414', '1-(4-amino-7-(3-hydroxypropyl)-5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-fluoroethanone', '1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-fluoroethanone', 'RSK2 kinase inhibitor', '1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone', 'FMK (covalent)', 'RSK inhibitor Fmk', 'FMK;RSK2 kinase inhibitor', 'GTPL9358', 'SCHEMBL12200837', 'DTXSID40349344', 'EX-A846', 'CHEBI:228606', 'HMS3741I07', 'BCP10804', 'BDBM50248765', 'HY-52101A', 'MFCD22417081', 'AKOS027325130', 'CS-0648', 'NCGC00386649-02', 'AC-33711', 'AS-83263', 'DS-016104', 'fluoromethylketone-pyrrolopyrimidine scaffold', 'A864446', 'J-690355', '1-[4-Amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethan-1-one', '1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-luoroethanone', '1-[5-amino-9-(3-hydroxypropyl)-7-(4-methylphenyl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl]-2-fluoro-ethanone', 'ethanone, 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-', 'Ethanone, 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro- (9CI)', 'FT-0700368', '1-[4-Amino-5-(4-methylphenyl)-7-(3-hydroxypropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-yl]-2-fluoroethanone', '821794-92-7', 'FMK', '821794-92-7']	342.149204	1.2250499999999998	positive	mcebio	pluskal_mce_1D2_P20_id
PGAVKCOVUIYSFO-XVFCMESISA-N	PGAVKCOVUIYSFO	O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	uridine 5'-triphosphate	"[""uridine 5'-triphosphate"", 'uridine triphosphate', '63-39-8', ""Uridine 5'-(tetrahydrogen triphosphate)"", 'UTP', 'Uteplex', ""5'-UTP"", ""Uridine 5'-triphosphoric acid"", 'INS316', ""uridine-5'-triphosphate"", 'H4utp', 'BRN 0071520', ""UTP;Uridine 5'-triphosphate"", 'CHEMBL336296', 'Ara-utp', 'CHEBI:15713', 'INS-316', 'UT0S826Z60', ""Uridine 5'-triphosphate tris salt"", '(((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)triphosphoric acid', ""uridine5'-triphosphate"", '108321-53-5', 'EINECS 200-558-7', ""araUridine-5'-triphosphate"", 'UNII-UT0S826Z60', 'uridintriphosphat', 'ara UTP', '[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', '3h-uridine triphosphate', 'Spectrum_001697', 'Spectrum2_000525', 'Spectrum3_001596', 'Spectrum4_000851', 'Spectrum5_001167', 'bmse000295', 'SCHEMBL76682', 'BSPBio_003192', 'KBioGR_001481', 'KBioSS_002177', '4-24-00-01222 (Beilstein Handbook Reference)', 'DivK1c_000269', 'SPBio_000509', 'GTPL1734', ""uridine 5''-triphosphoric acid"", 'DTXSID0041147', 'KBio1_000269', 'KBio2_002177', 'KBio2_004745', 'KBio2_007313', 'KBio3_002692', ""5''-UTP"", 'NINDS_000269', 'BDBM50118213', 'URIDINE TRIPHOSPHATE [WHO-DD]', 'AKOS016011172', ""URIDINE 5'-TRIPHOSPHATE [MI]"", 'CS-7777', 'DB04005', 'IDI1_000269', 'Uridine mono(tetrahydrogen triphosphate)', 'NCGC00163323-01', '[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate', ""uridine 5''-(tetrahydrogen triphosphate)"", 'CAS 60102-52-5', 'HY-107372', 'NS00014367', 'C00075', 'F85566', ""Uridine 5'-triphosphate sodium salt, AldrichCPR"", ""1-beta-D-Arabinofuranosyluridine-5'-triphosphate,"", 'Uridine, mono(tetrahydrogen triphosphate) (ester)', ""Uridine 5'-(tetrahydrogen triphosphate) (8CI,9CI)"", 'DC99D596-4755-4E87-B3AA-F1D6CFEDCE9A', 'Q32904692', '((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate', '[[[5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid', '2,4(1H,3H)-Pyrimidinedione, 1-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-', ""5'-URIDYLATE TRIPHOSPHATE"", '19817-92-6', 'Uridine triphosphate (trisodium salt)', 'CS-W013809', 'HY-W013093', ""UTP trisodium salt; Uridine 5'-triphosphate trisodium salt"", ""uridine 5'-triphosphate"", 'Uridine triphosphate (trisodium salt)', '19817-92-6']"	483.968528	-0.7011200000000002	missing	mcebio	pluskal_mce_1D2_P21_id
NQMUGNMMFTYOHK-UHFFFAOYSA-N	NQMUGNMMFTYOHK	COc1cccc2ccccc12	COc1cccc2ccccc12	1-METHOXYNAPHTHALENE	['1-METHOXYNAPHTHALENE', '2216-69-5', 'Naphthalene, 1-methoxy-', 'Methyl 1-naphthyl ether', 'Methoxynaphthalene', '.alpha.-Methoxynaphthalene', 'NSC 5530', '.alpha.-Naphthyl methyl ether', '1-Naphthol methyl ether', '1-Naphthyl methyl ether', 'DG2EOL57LF', '57982-68-0', 'NSC-5530', 'MFCD00003924', '1-methoxy naphthalene', 'Naphthalene, methoxy-', 'alpha-Methoxynaphthalene', 'alpha-Naphthyl methyl ether', 'EINECS 218-696-1', 'UNII-DG2EOL57LF', 'AI3-02144', '1-Methoxynapthalene', '?1-Methoxynaphthalene', '1-methoxy-naphthalene', 'SCHEMBL151449', 'METHOXYNAPHTHALENE, 1-', '1-Methoxynaphthalene, >=98%', 'SCHEMBL3504381', 'DTXSID5062263', 'SCHEMBL10251245', 'NSC5530', 'BCP30167', 'AKOS003632549', 'CS-W013284', 'DS-3387', 'HY-W012568', '1-Methoxynaphthalene, analytical standard', 'AC-23677', 'PD158288', 'DB-019236', 'DB-265355', 'M0116', 'NS00021865', 'EN300-16125', 'O10418', '1-Naphthol methyl ether;Naphthalene, 1-methoxy-', 'A815983', 'Q-200124', 'Q27276378', 'InChI=1/C11H10O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H', 'I-Methoxynaphthalin', 'FT-0608014', '1-METHOXYNAPHTHALENE', '1-Methoxynaphthalene', '2216-69-5']	158.073165	1.95757	missing	mcebio	pluskal_mce_1D2_P21_id
OIXQINQYMGNCII-YRVFCXMDSA-N	OIXQINQYMGNCII	CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O	CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	25679-24-7	['25679-24-7', 'H-ASP-TYR-MET-GLY-TRP-MET-ASP-PHE-NH2', 'CCK(26-33) Desulfated', 'Asp-Tyr-Met-Gly-Trp-Met-Asp-Phe-NH2', 'Cholecystokinin Octapeptide, desulfated', 'CHEMBL216166', 'Desulfated CCK-8', 'Cholecystokinin Octapeptide (desulfated)', 'CCK Octapeptide, desulfated', 'Desulfated CCK8', 'OIXQINQYMGNCII-YRVFCXMDSA-N', 'DYMGWMDF-NH2', 'CHEBI:138169', 'HY-P0196', 'BDBM50007921', 'MFCD00076488', 'AKOS015994633', 'MS-31915', 'Asp-Tyr-Met-Gly-Trp-Met-Asp-Phe-NH(2)', 'CS-0021290', 'L-Asp-L-Tyr-L-Met-Gly-L-Trp-L-Met-L-Asp-L-Phe-NH2', '(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid', '(3S,6S,9S,15S,18S,21S)-9-((1H-indol-3-yl)methyl)-21-amino-3-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-18-(4-hydroxybenzyl)-6,15-bis(2-(methylthio)ethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosane-1,23-dioic acid', '3-{2-[2-(2-{2-[2-(2-Amino-3-carboxy-propionylamino)-3-(4-hydroxy-phenyl)-propionylamino]-4-methylsulfanyl-butyrylamino}-acetylamino)-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid', 'L-alpha-aspartyl-L-tyrosyl-L-methionylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide', 'CCK-8-DS', 'CCK Octapeptide (non-sulfated)', 'Cholecystokinin octapeptide, non-sulfated', '171486-94-5', 'Cholecystokinin Octapeptide, desulfated (TFA)', 'HY-P0196A', 'MS-32033', 'CS-0131781', '2-desulfo-cholecystokinin-8(swine),trifluoroacetatesalt', 'CCK Octapeptide, desulfated (TFA)', '25679-24-7', 'Cholecystokinin Octapeptide, desulfated (TFA)', '171486-94-5']	1062.393924	-1.8603600000000045	both	mcebio	pluskal_mce_1D2_P21_id
RNKOUSCCPHSCFE-UHFFFAOYSA-N	RNKOUSCCPHSCFE	COc1cc(OC)c(CO)cc1	COc1cc(OC)c(CO)cc1	2,4-Dimethoxybenzyl alcohol	['2,4-Dimethoxybenzyl alcohol', '7314-44-5', '(2,4-Dimethoxyphenyl)methanol', 'Benzenemethanol, 2,4-dimethoxy-', '1-hydroxymethyl-2,4-dimethoxybenzene', 'MFCD00004614', '2,4-dimethoxyphenylmethanol', '2,4-Dimethoxybenzenemethanol', '5SV9LUD373', 'EINECS 230-775-2', 'AI3-52354', '2,4-dimethoxy-benzylalcohol', '2,4-dimethoxybenzyl-alcohol', '2.4-Dimethoxybenzyl alcohol', 'UNII-5SV9LUD373', '2,4-dimethoxy-benzyl alcohol', 'SCHEMBL238087', 'RNKOUSCCPHSCFE-UHFFFAOYSA-', 'DTXSID40223397', '(2,4-Dimethoxyphenyl)methanol #', '2,4-Dimethoxybenzyl alcohol, 99%', 'CK2454', 'AKOS000249419', 'AM82931', 'CS-W007584', 'HY-W007584', 'PB47629', 'PS-4550', 'BENZYL ALCOHOL, 2,4-DIMETHOXY-', 'PD158235', 'SY027624', 'DB-019966', 'D1835', 'NS00037476', 'EN300-173169', 'Pyridin-4-ylmethyl-(tetrahydrofuran-2-ylmethyl)amine', 'W-104467', 'InChI=1/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5,10H,6H2,1-2H3', '2,4-Dimethoxybenzylalcohol', 'ACT07653', 'FT-0610138', '2,4-Dimethoxybenzyl alcohol', '2,4-Dimethoxybenzyl alcohol', '7314-44-5']	168.078644	0.2165699999999998	positive	mcebio	pluskal_mce_1D2_P21_id
QXAUTQFAWKKNLM-UHFFFAOYSA-N	QXAUTQFAWKKNLM	COC(=O)c1c[nH]c2ccccc12	COC(=O)c1c[nH]c2ccccc12	Methyl indole-3-carboxylate	['Methyl indole-3-carboxylate', '942-24-5', 'Methyl 1H-indole-3-carboxylate', 'Indole-3-carboxylic Acid Methyl Ester', 'Methyl 3-indolecarboxylate', '1H-Indole-3-carboxylic acid, methyl ester', '3-carbomethoxyindole', '3-methoxycarbonylindole', 'methylindole-3-carboxylate', 'CHEBI:65019', 'Indole-3-carboxylic acid, methyl ester', 'CHEMBL2270066', 'MFCD00189407', '1H-Indole-3-carboxylic acid methyl ester', '3-carbomethoxy indole', 'Indole-3-carboxylic acid methyl ester, 99%', 'methyl indole 3-carboxylate', '3-methoxycarbonyl-1H-indole', 'SCHEMBL1093530', 'DTXSID10343334', 'Indole-3-carboxylicacidmethylester', 'HMS1661G01', 'Methyl 1H-indole-3-carboxylate #', 'Methyl indole-3-carboxylate, 99%', 'AMY23351', 'BCP00917', 'CS-D1229', 'AB9732', 'BDBM50250885', 'METHYL INDOLE-3- CARBOXYLATE', 'STK397421', 'AKOS000579454', 'PB47482', 'SDCCGMLS-0065824.P001', 'HY-79635', 'SY020043', 'I0491', 'EN300-18395', 'A15922', 'I-2505', '7T-1502', 'Q27133581', 'Z57164966', 'F2190-0648', '3-Methoxycarbonylindole, 3-Carbomethoxyindole, Methyl indolyl-3-carboxylate', 'InChI=1/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H', 'FT-0628332', 'Methyl indole-3-carboxylate', 'Methyl indole-3-carboxylate', '942-24-5']	175.063329	1.4713699999999998	negative	mcebio	pluskal_mce_1D2_P21_id
BJEPYKJPYRNKOW-UWTATZPHSA-N	BJEPYKJPYRNKOW	O=C(O)CC(O)C(=O)O	O=C(O)C[C@@H](O)C(=O)O	D-(+)-malic acid	['D-(+)-malic acid', '636-61-3', 'D-malic acid', 'D(+)-Malic acid', '(R)-2-Hydroxysuccinic acid', '(R)-malic acid', 'D-malate', '(2R)-2-hydroxybutanedioic acid', 'Malic acid, D-', 'Malic acid D-(+)-form', '(+)-D-malic acid', 'D-Hydroxybutanedioic acid', 'MFCD00004245', 'R-Malic acid', '(R)-malate', 'MLS000069520', '(r)-(+)-hydroxysuccinic acid', 'CHEBI:30796', '.+-.-Malic acid', 'P750Y95K96', 'SMR000058580', 'MALATE ION', 'L(+)-Malic acid', 'Butanedioic acid, hydroxy-, (2R)-', 'D-(+)-Apple Acid', '(R)-Hydroxybutanedioic acid', 'Malic acid, L(+)-', 'EINECS 211-262-2', 'UNII-P750Y95K96', '(R)-(+)-2-Hydroxysuccinic acid', 'ApfelsA currencyure', '(+)-Malic acid', 'Opera_ID_1814', '(R)-2-Hydroxysuccinicacid', 'SCHEMBL98496', 'Hydroxy-(R)-Butanedioic acid', '(R)-2-hydroxybutanedioic acid', 'CHEMBL225986', 'DTXSID90892496', 'D-Malic acid, analytical standard', 'HMS2234D08', 'CS-B0824', 'AKOS016842807', 'AC-1885', 'DB03499', 'MALIC ACID D-(+)-FORM [MI]', 'AS-14126', 'HY-20558', 'M0021', 'NS00068397', 'EN300-96989', 'BUTANEDIOIC ACID, 2-HYDROXY-, (2R)-', 'C00497', 'M-0800', 'AAF7D69B-7713-4E35-92ED-EA50BA0FCDCE', 'D-(+)-Malic acid, unnatural form, >=97.0% (T)', 'Q27104149', 'Z1205493568', '(2R)-2-HYDROXYBUTANEDIOIC ACID; 2-HYDROXY-SUCCINIC ACID', 'd-apple acid', 'd-hydroxysuccinic acid', 'malic acid, d-(+)-', 'D-(+)-malic acid', 'D-(+)-Malic acid', '636-61-3']	134.021523	-1.0934	negative	mcebio	pluskal_mce_1D2_P21_id
MIQPIUSUKVNLNT-UHFFFAOYSA-N	MIQPIUSUKVNLNT	Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2)cc1	Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2)cc1	Tolcapone	"['Tolcapone', '134308-13-7', 'Tasmar', 'Ro 40-7592', ""3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone"", '(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone', '(3,4-dihydroxy-5-nitrophenyl)(p-tolyl)methanone', 'Ro-40-7592', '(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone', 'UNII-CIF6334OLY', 'Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-', 'CCRIS 7904', 'CIF6334OLY', 'MFCD00866569', 'Ro-407592', 'DTXSID3023685', 'CHEBI:63630', 'CHEMBL1324', 'DTXCID903685', ""3,4-dihydroxy-5-nitro-4'-methylbenzophenone"", ""4'-methyl-3,4-dihydroxy-5-nitrobenzophenone"", 'Tolcapone [USAN:USP:INN:BAN]', 'Methanone,(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-', 'NCGC00181767-01', 'TOLCAPONE (MART.)', 'TOLCAPONE [MART.]', 'TOLCAPONE (USP-RS)', 'TOLCAPONE [USP-RS]', 'TOLCAPONE (USP MONOGRAPH)', 'TOLCAPONE [USP MONOGRAPH]', 'Tolcapone (USAN:USP:INN:BAN)', 'Talcapone', 'Tasmar (TN)', 'CAS-134308-13-7', 'Tolcaponum', 'Tolcapon', 'Tolcapona', 'Tolcapone?', 'Tolcapone- Bio-X', 'TCW', 'TOLCAPONE [INN]', 'TOLCAPONE [JAN]', 'TOLCAPONE [MI]', 'TOLCAPONE [USAN]', 'TOLCAPONE [VANDF]', '5-(4-methylbenzoyl)-3-nitrobenzene-1,2-diol', 'TOLCAPONE [WHO-DD]', 'Tolcapone (JAN/USP/INN)', 'SCHEMBL33869', 'TOLCAPONE [EMA EPAR]', 'MLS006012044', 'BIDD:GT0032', '(3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone', 'GTPL6646', 'TOLCAPONE [ORANGE BOOK]', 'Tolcapone, >=98% (HPLC)', 'N04BX01', '3s68', 'MIQPIUSUKVNLNT-UHFFFAOYSA-N', 'HMS2089K14', 'HMS3652M17', 'HMS3715D16', 'HMS3872F03', 'HMS3885G18', 'BCP09156', 'Tox21_112963', 'Tox21_302414', '3,4-dihydroxy-4 inverted exclamation mark -methyl-5-nitrobenzophenone', 'AC-791', 'BDBM50108877', 's4021', 'AKOS015902328', 'Tox21_112963_1', 'AS-7085', 'CCG-221217', 'CS-1173', 'DB00323', 'KS-1314', 'NCGC00181767-02', 'NCGC00181767-03', 'NCGC00255188-01', 'BT164481', 'HY-17406', 'SMR001614567', 'SY102278', 'FT-0631149', 'NS00007380', 'SW219511-1', 'T3856', 'C07949', 'D00786', 'O10068', 'AB01275441-01', 'AB01275441_02', '(3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone', 'EN300-18567526', 'Q413840', 'SR-05000001444', 'Q-201840', 'SR-05000001444-1', 'BRD-K10852020-001-01-1', '5-[(4-METHYLPHENYL)CARBONYL]-3-NITROBENZENE-1,2-DIOL', 'Tolcapone, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H', 'DB-013561', 'Tolcapone', 'Tolcapone', '134308-13-7']"	273.063722	1.0758599999999996	both	mcebio	pluskal_mce_1D2_P21_id
YOQAQNKGFOLRGT-UXXABWCISA-N	YOQAQNKGFOLRGT	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	Soyasapogenol B	['Soyasapogenol B', '595-15-3', 'SOYASAPOGENOL B(P)', '24-hydroxysophoradiol', 'soyasapogenin B', 'soyasapogenol-B', 'UNII-1EZ10D7E2F', 'SOYASAPOGENIN', '1EZ10D7E2F', 'CHEBI:9209', '6118-01-0', 'SOYASAPOGENOL I', '(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol', 'DTXSID10276153', '(3beta,22beta)-olean-12-ene-3,22,24-triol', 'Olean-12-ene-3,22,23-triol, (3beta,4beta,22beta)-', '4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol', 'Soyasapogenol M2', '3-Bromopropylisocyanate,98%', 'SCHEMBL398310', 'CHEMBL1762007', 'DTXCID40227496', 'YOQAQNKGFOLRGT-UXXABWCISA-N', 'HY-N6074', 'Soyasapogenol B, >=98% (HPLC)', 'AKOS032962063', '1ST40383', 'MS-28400', 'OLEAN-12-EN-3beta,22beta,24-TRIOL', 'OLEAN-12-ENE-3beta,22beta,24-TRIOL', 'CS-0032502', '3beta,22beta,24-TRIHYDROXYOLEAN-12-ENE', 'C08980', 'OLEAN-12-EN-3.BETA.,22.BETA.,24-TRIOL', 'Olean-12-ene-3,22,24-triol, (3beta,22beta)-', 'OLEAN-12-ENE-3.BETA.,22.BETA.,24-TRIOL', '(3beta,4beta,22beta)-Olean-12-ene-3,22,23-triol', '3.BETA.,22.BETA.,24-TRIHYDROXYOLEAN-12-ENE', 'Q27108312', 'OLEAN-12-ENE-3,22,23-TRIOL, (3.BETA.,4.BETA.,22.BETA.)-', 'Soyasapogenol B', 'Soyasapogenol B', '595-15-3']	458.375995	6.112100000000009	missing	mcebio	pluskal_mce_1D2_P21_id
BLCLNMBMMGCOAS-URPVMXJPSA-N	BLCLNMBMMGCOAS	CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O	CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O	goserelin	['goserelin', '65807-02-5', 'Zoladex', 'Decapeptide I', 'Goserelinum', 'Goserelina', 'Gosereline', 'ICI 118630', 'ICI-118630', 'UNII-0F65R8P09N', 'Goserelinum [Latin]', 'ICI 118,630', 'HSDB 7606', '0F65R8P09N', 'D-Ser(t-Bu)(sup 6)aza-gly(sup 10)-GNRH', 'DTXSID7048297', 'Goserelinum (Latin)', 'GOSERELIN (MART.)', 'GOSERELIN [MART.]', '1-(5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-O-tert-butyl-D-seryl-L-leucyl-L-arginyl-L-prolyl)semicarbazide', '1233494-97-7', 'GOSERELIN (EP MONOGRAPH)', 'GOSERELIN [EP MONOGRAPH]', '(S)-N-((6S,9S,12R,15S,18S,21S,24S)-21-((1H-indol-3-yl)methyl)-1-amino-12-(tert-butoxymethyl)-6-((S)-2-(2-carbamoylhydrazine-1-carbonyl)pyrrolidine-1-carbonyl)-15-(4-hydroxybenzyl)-18-(hydroxymethyl)-25-(1H-imidazol-4-yl)-1-imino-9-isobutyl-8,11,14,17,20,23-hexaoxo-2,7,10,13,16,19,22-heptaazapentacosan-24-yl)-5-oxopyrrolidine-2-carboxamide', 'Gosereline [French]', 'Goserelina [Spanish]', 'MFCD01747329', 'Goserelin [USAN:INN:BAN]', 'goserelin-acetate', 'HS-2015', 'ZD-9393', 'GOSERELIN [INN]', 'GOSERELIN [MI]', 'Goserelin (USAN/INN)', 'GOSERELIN [HSDB]', 'GOSERELIN [USAN]', 'GOSERELIN [WHO-DD]', 'SCHEMBL8643', 'CHEBI:5523', 'GTPL3879', 'CHEMBL1201247', 'DTXCID2028272', 'SCHEMBL19712239', 'SCHEMBL20459194', 'L02AE03', 'HMS2089D16', 'MFCD00867894', 'AKOS015994653', 'AKOS030213245', 'DB00014', 'NCGC00390804-01', 'HY-13673', '[D-Ser(tBu)6,Azagly10]-LHRH acetate salt', 'NS00120430', '(D-Ser(tBu)6,Azagly10)-LHRH (free base)', 'D04405', 'AB01275466-01', 'EN300-7480905', 'Q1992653', '(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(TERT-BUTOXY)-2-[(2S)-2-[(2S)-3-HYDROXY-2-[(2S)-2-[(2S)-3-(1H-IMIDAZOL-4-YL)-2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}PROPANAMIDO]-3-(1H-INDOL-3-YL)PROPANAMIDO]PROPANAMIDO]-3-(4-HYDROXYPHENYL)PROPANAMIDO]PROPANAMIDO]-4-METHYLPENTANAMIDO]-5-CARBAMIMIDAMIDOPENTANOYL]-N-(CARBAMOYLAMINO)PYRROLIDINE-2-CARBOXAMIDE', '6-(O-(1,1-Dimethylethyl)-D-serine)-10-deglycinamide Luteinizing Hormone-Releasing Factor (Pig) 2-(aminocarbonyl)hydrazide', '4-D-Ser-goserelin', '145781-92-6', 'Goserelin (acetate)', 'Goserelin acetate', 'Fertilan', 'Goserelin acetate [JAN]', '6YUU2PV0U8', 'DTXSID9046736', 'ICI118630', 'DTXCID7026736', 'CAS-145781-92-6', 'UNII-6YUU2PV0U8', 'Novgos', 'Zoladex LA', 'Zoladex (TN)', 'NCGC00167588-02', 'NCGC00183275-01', 'SCHEMBL6094', 'Goserelin acetate (JAN/USP)', 'CHEMBL1200501', 'GOSERELIN ACETATE [VANDF]', 'GOSERELIN ACETATE [MART.]', 'GLXC-26187', 'GOSERELIN ACETATE [USP-RS]', 'GOSERELIN ACETATE [WHO-DD]', 'Tox21_112579', 'Tox21_112937', 'BDBM50247974', 'HY-13673A', 'CS-4509', 'GOSERELIN ACETATE [ORANGE BOOK]', '(D-Ser(tBu)6,Azagly10)-LHRH acetate', 'GOSERELIN ACETATE [USP MONOGRAPH]', 'MS-32115', 'D00573', 'F85210', 'Goserelin acetate, >=99% (HPLC), white powder', 'Q27265738', 'Goserelin, European Pharmacopoeia (EP) Reference Standard', 'H-Pyr-His-Trp-Ser-Tyr-D-Ser(tBu)-Leu-Arg-Pro-NHNHCONH2 AcOH', 'Goserelin acetate, United States Pharmacopeia (USP) Reference Standard', 'Goserelin for NMR identification, European Pharmacopoeia (EP) Reference Standard', 'ICI-118630 (acetate)', 'goserelin', 'Goserelin (acetate)', '145781-92-6']	1268.641439	-4.160660000000023	missing	mcebio	pluskal_mce_1D2_P21_id
GOEMGAFJFRBGGG-UHFFFAOYSA-N	GOEMGAFJFRBGGG	CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1	CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1	acebutolol	"['acebutolol', '37517-30-9', 'Acetobutolol', 'dl-Acebutolol', 'Neptal', 'Acebutololo', 'Acebutololum', 'Sectral', '(+-)-Acebutolol', 'Acebrutololum', 'N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide', 'Acebutololum [INN-Latin]', 'Acebrutololum [INN-Latin]', ""5'-Butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone"", 'Acetobutolol [INN-Spanish]', 'CCRIS 9214', 'CHEBI:2379', 'RP 21823', 'EINECS 253-539-0', 'UNII-67P356D8GH', 'BRN 2162244', ""3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide"", 'C07AB04', '1-(2-Acetyl-4-n-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane', '67P356D8GH', 'N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide', ""3'-Acetyl-4'-(2-hydroxy-3-isopropylaminopropoxy)butyranilid"", ""3'-(Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide"", ""(+-)-3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide"", 'N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide', 'N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide', '(+-)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide', 'DTXSID2048539', 'N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide', 'Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, (+-)-', 'Monitan', '(-)-ACEBUTOLOL', 'N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide', 'Acebutololum (INN-Latin)', 'Acebrutololum (INN-Latin)', 'ACEBUTOLOL (MART.)', 'ACEBUTOLOL [MART.]', 'Acetobutolol (INN-Spanish)', '28197-63-9', 'Acebutolol [USAN:INN:BAN]', 'Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-', 'Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, (.+/-.)-', 'Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-,monohydrochloride,(+-)-', '(+/-)-acebutolol', 'Acebutolol (USAN/INN)', 'N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide', 'N-(3-acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butanamide', 'N-(3-acetyl-4-(2-hydroxy-3-(propan-2-ylamino)propoxy)phenyl)butanamide', 'Sectral (Salt/Mix)', 'Wesfalin (Salt/Mix)', 'Spectrum_000491', 'ACEBUTOLOL [MI]', 'ACEBUTOLOL [INN]', 'Prestwick0_000069', 'Prestwick1_000069', 'Prestwick2_000069', 'Prestwick3_000069', 'Spectrum2_001340', 'Spectrum3_000573', 'Spectrum4_000802', 'Spectrum5_001399', '(.+/-.)-Acebutolol', 'ACEBUTOLOL [USAN]', 'ACEBUTOLOL [VANDF]', 'CHEMBL642', 'Epitope ID:146105', 'SCHEMBL3772', 'ACEBUTOLOL [WHO-DD]', 'BSPBio_000257', 'BSPBio_001986', 'KBioGR_001283', 'KBioSS_000971', 'DivK1c_000612', 'SPBio_001499', 'SPBio_002178', 'BPBio1_000283', 'GTPL7107', 'IL 17803A (Salt/Mix)', 'Discontinued. See: A123800', 'DTXCID8028006', 'BDBM25755', 'KBio1_000612', 'KBio2_000971', 'KBio2_003539', 'KBio2_006107', 'KBio3_001486', 'NINDS_000612', 'MFCD00599435', 'AKOS015963037', 'AT39841', 'DB01193', 'DS-3129', 'IDI1_000612', 'NCGC00018215-02', 'HY-17497', 'SBI-0051584.P003', 'AB00053574', 'CS-0009240', 'NS00006043', 'C06803', 'D02338', 'AB00053574_13', 'AB00053574_14', 'EN300-7398930', 'A935714', 'L000998', 'Q418857', 'BRD-A29260609-003-05-4', 'BRD-A29260609-003-15-3', ""(.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(isopropylamino)propoxy]butyranilide"", 'N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)-propoxy)phenyl)butyramide', 'N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide #', ""(+/-)-3'-ACETYL-4'-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)BUTYRANILIDE"", ""(.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(1-methylethylamino)propoxy]butyranilide"", '(.+/-.)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide', 'N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanimidic acid', 'BUTANAMIDE, N-(3-ACETYL-4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)-, (+/-)-', 'DB-069556', 'FT-0660954', '1-[2-Acetyl-4-(butyrylamino)phenoxy]-3-(isopropylamino)-2-propanol', 'N-[3-Acetyl-4-(2-hydroxy-3-propan-2-ylaminopropoxy)-phenyl] butanamide', '34381-68-5', 'Acebutolol (hydrochloride)', 'Acebutolol hydrochloride', 'Acebutolol HCL', 'Prent', 'Acetanol', 'N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide hydrochloride', 'IL-17803A', 'M&B 17803A', 'NSC-757412', 'MLS000069553', 'N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride', 'CHEBI:2380', 'DTXSID5045461', ""3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride"", 'dl-1-(2-Acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride', 'B025Y34C54', 'M&B-17803A', 'B 17803A', 'B-17803A', 'SMR000058800', ""(+-)-3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride"", 'N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide hydrochloride', 'N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide hydrochloride', 'DTXCID3025461', 'Diasectral', 'Wesfalin', 'N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide hydrochloride', 'Acebutolol hydrochloride [JAN]', 'CCRIS 1102', 'SR-01000000133', 'UNII-B025Y34C54', 'HSDB 6524', 'Prestwick_512', 'Acebutolol hydrochloride [USP:JAN]', 'EINECS 251-980-3', 'Sectral (TN)', 'IL 17803A', 'M&B 17,803A', 'Opera_ID_1259', 'NCGC00016827-01', 'CAS-34381-68-5', 'SCHEMBL41004', 'MLS001076107', 'MLS002222219', 'MLS002548874', 'SPECTRUM1500665', '(+/-)-Acebutolol hydrochloride', 'CHEMBL1200813', 'HMS1568M19', 'HMS1921A06', 'Pharmakon1600-01500665', 'BCP28416', 'Tox21_110633', 'AC-002', 'ACEBUTOLOL HYDROCHLORIDE [MI]', 'CCG-39278', 'HY-17497A', 'MFCD00078860', 'NSC757412', 's4010', 'Acebutolol hydrochloride (JP17/USP)', 'AKOS015895193', 'Tox21_110633_1', 'AB03018', 'ACEBUTOLOL HYDROCHLORIDE [HSDB]', 'KS-5245', 'NC00669', 'NSC 757412', 'ACEBUTOLOL HYDROCHLORIDE [MART.]', 'ACEBUTOLOL HYDROCHLORIDE [VANDF]', 's11992', 'ACEBUTOLOL HYDROCHLORIDE [USP-RS]', 'ACEBUTOLOL HYDROCHLORIDE [WHO-DD]', 'NCGC00018215-06', 'NCGC00094830-01', 'NCGC00094830-02', 'NCGC00094830-03', 'NCGC00094830-04', 'DB-048610', 'Acebutolol hydrochloride, analytical standard', 'FT-0630582', 'SW196705-3', 'ACEBUTOLOL HYDROCHLORIDE [EP IMPURITY]', 'ACEBUTOLOL HYDROCHLORIDE [ORANGE BOOK]', 'ACEBUTOLOL HYDROCHLORIDE [EP MONOGRAPH]', 'ACEBUTOLOL HYDROCHLORIDE [USP IMPURITY]', 'ACEBUTOLOL HYDROCHLORIDE [USP MONOGRAPH]', 'C07677', 'D00597', 'A822205', 'J-019577', 'SR-01000000133-3', 'Q27105651', 'Acebutolol Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Acebutolol hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Acebutolol hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Acebutolol hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'DL-1-(2-ACETYL-4-BUTYRAMIDO)-3-(ISOPROPYLAMINO)PROPAN-2-OL HYDROCHLORIDE', ""(+/-)-3'-ACETYL-4'-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)BUTYRANILIDE MONOHYDROCHLORIDE"", '(1)-N-(3-Acetyl-4-(2-hydroxy-3-((isopropyl)amino)propoxy)phenyl)butyramide monohydrochloride', 'Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, monohydrochloride, (+-)-', 'BUTANAMIDE, N-(3-ACETYL-4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)-, MONOHYDROCHLORIDE, (+/-)-', 'Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, hydrochloride (1:1)', ""Butyranilide, 3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)-, monohydrochloride, (+-)-"", 'N-(3-ACETYL-4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)-, MONOHYDROCHLORIDE, (+/-)-', 'N-[3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]butanamide hydrochloride;Acebutolol hydrochloride', 'acebutolol', 'Acebutolol (hydrochloride)', '34381-68-5']"	336.204907	1.4677699999999996	both	mcebio	pluskal_mce_1D2_P21_id
ADOHASQZJSJZBT-AREMUKBSSA-N	ADOHASQZJSJZBT	CC(C)(C)OC(=O)n1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21	CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21	Fmoc-D-Trp(Boc)-OH	['Fmoc-D-Trp(Boc)-OH', '163619-04-3', 'D-Tryptophan, 1-[(1,1-diMethylethoxy)carbonyl]-N-[(9H-fluoren-9-ylMethoxy)carbonyl]-', '1-Boc-Fmoc-D-tryptophan', 'MFCD00153367', '(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid', 'N|A-Fmoc-N(in)-Boc-D-tryptophan', '1-Boc-N-Fmoc-D-tryptophan', '(2R)-3-[1-(TERT-BUTOXYCARBONYL)INDOL-3-YL]-2-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}PROPANOIC ACID', 'SCHEMBL5969202', 'DTXSID60583788', 'ADOHASQZJSJZBT-AREMUKBSSA-N', 'AMY22562', 'Nalpha-Fmoc-N(in)-Boc-D-tryptophan', 'AKOS015907833', 'AKOS015924246', 'AC-8602', '(2R)-3-(1-tert-butoxycarbonylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid', 'AS-12116', 'HY-79129', 'Nalpha-Fmoc-N<sub.(in)-Boc-D-tryptophan', 'PD171436', 'CS-0011045', 'EN300-95048', 'Fmoc-D-Trp(Boc)-OH, >=95.0% (HPLC)', 'I10291', 'M03375', 'A810493', 'J-010069', 'N-alpha-(9-Fluorenylmethyloxycarbonyl)-N-in-t-butyloxycarbonyl-D-tryptophan', '1-(tert-Butoxycarbonyl)-N-{[(9H-fluoren-9-yl)methoxy]carbonyl}-D-tryptophan', 'N-alpha-(9-Fluorenylmethyloxycarbonyl)-N-in-t-butyl-oxycarbonyl-D-tryptophan', 'Na-(((9H-Fluoren-9-yl)methoxy)carbonyl)-1-(tert-butoxycarbonyl)-D-tryptophan', '(2R)-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-3-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-indolyl]propanoic acid', '(2R)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid', '(R)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-3-(1-(tert-butoxycarbonyl)-1H-indol-3-yl)propanoic acid', 'ACT09825', 'D-Tryptophan,1-[(1,1-diMethylethoxy)carbonyl]-N-[(9H-fluoren-9-ylMethoxy)carbonyl]-', 'Fmoc-D-Trp(Boc)-OH', 'Fmoc-D-Trp(Boc)-OH', '163619-04-3']	526.210387	4.986330000000004	both	mcebio	pluskal_mce_1D2_P22_id
DYCJFJRCWPVDHY-LSCFUAHRSA-N	DYCJFJRCWPVDHY	O=[N+]([O-])c1ccc(CSc2c3ncn(C4OC(CO)C(O)C4O)c3ncn2)cc1	O=[N+]([O-])c1ccc(CSc2c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3ncn2)cc1	38048-32-7	['38048-32-7', 'NBMPR', '4-Nitrobenzylthioinosine', 'S-(4-Nitrobenzyl)-6-thioinosine', 'NBTI', 'Nitrobenzylthioinosine', '(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((4-nitrobenzyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol', '6-[(4-Nitrobenzyl)thio]-9-beta-D-ribofuranosylpurine', 'GV1L2DZM2Z', '6-((4-Nitrobenzyl)thio)-9-beta-D-ribofuranosylpurine', 'CHEMBL418509', '6-(p-Nitrobenzylthio)inosine', 'MFCD00005745', '9H-Purine, 6-(((4-nitrophenyl)methyl)thio)-9-beta-D-ribofuranosyl-', '6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-D-ribofuranosyl-9H-purine', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)oxolane-3,4-diol', 'EINECS 253-753-4', 'NSC 296962', 'BRN 1191080', '6-[(4-nitrobenzyl)sulfanyl]-9-(beta-D-ribofuranosyl)-9H-purine', '9H-Purine, 6-[[(4-nitrophenyl)methyl]thio]-9-beta-D-ribofuranosyl-', 'NSC-296962', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol', 'NBM', 'S6-nitrobenzyl mercaptopurine riboside', '4-nitrobenzylmercaptopurine ribonucleoside', '6-(((4-Nitrophenyl)methyl)thio)-9-beta-D-ribofuranosyl-9H-purine', 'UNII-GV1L2DZM2Z', '6-S-[(4-Nitrophenyl)methyl]-6-thioinosine', 'MLS002153144', 'SCHEMBL1321676', 'DTXSID2040947', 'BDBM23617', 'CHEBI:138859', 'DYCJFJRCWPVDHY-LSCFUAHRSA-N', 'HMS2234I17', 'S-4-nitrophenylmethyl-6-thioinosine', 'AKOS015912710', 'CS-W011652', 'HY-W010936', '6-((4-NITROBENZYL)THIO)INOSINE', 'NCGC00162270-01', 'NCGC00162270-02', 'NCGC00162270-05', 'AS-74652', 'S6-(4-nitrobenzyl)mercaptopurine riboside', 'SMR001230641', 'S-(4-Nitrobenzyl)-6-thioinosine (NBMPR)', 'NS00030323', 'C20439', 'A823993', 'S-(4-Nitrobenzyl)-6-thioinosine (NBTI, NBMPR)', 'S-(4-Nitrobenzyl)-6-thioinosine, >=98%, solid', 'INOSINE, 6-S-((4-NITROPHENYL)METHYL)-6-THIO-', 'Z2091980692', '6-((4-NITROBENZYL)THIO)-9-.BETA.-D-RIBOFURANOSYLPURINE', 'S-(P-NITROBENZYL)-6-MERCAPTO-9-.BETA.-D-RIBOFURANOSYLPURINE', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-nitrobenzylthio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-diol', '38048-32-7', 'Nitrobenzylthioinosine', '38048-32-7']	419.089954	-0.3334500000000004	both	mcebio	pluskal_mce_1D2_P22_id
RHYBFKMFHLPQPH-UHFFFAOYSA-N	RHYBFKMFHLPQPH	CN1CC(=O)NC1=O	CN1CC(=O)NC1=O	1-Methylhydantoin	['1-Methylhydantoin', '616-04-6', '1-methylimidazolidine-2,4-dione', 'N-Methylhydantoin', 'Dioxy-creatinine', 'Hydantoin, 1-methyl-', '1-methyl-hydantoin', '2,4-Imidazolidinedione, 1-methyl-', 'methylhydantoin', '1-Methyldiazolidine-2,4-dione', 'N-Methylimidazolidine-2,4-dione', 'CHEMBL4758352', '0546H9UR1R', 'MFCD00003187', 'NSC-80560', 'methylhydantoine', 'UNII-0546H9UR1R', '1-Methyl-2,4-imidazolidinedione', '1-methyl hydantoin', 'EINECS 210-460-6', 'NSC 80560', '1-Methylhydantoin, 97%', 'SCHEMBL21769', '1-methylimidazolidin-2,4-dione', 'CHEBI:16354', 'RHYBFKMFHLPQPH-UHFFFAOYSA-', 'DTXSID90210595', 'NSC80560', 'STR08386', '1-Methyl-2,4-imidazolidinedione #', 'BDBM50549806', 'STK801997', 'AKOS000119438', 'AT20200', 'PS-4018', '1-Methyl-2 pound not4-imidazolidinedione', 'AC-34375', 'SY057100', 'DB-053947', 'HY-113382', 'CS-0062340', 'M1027', 'NS00014646', 'S6184', 'EN300-19234', 'C02565', 'Q27101864', 'Z104473250', '63EB0A26-EFB8-4972-8359-66A71ED3C67D', 'InChI=1/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)', 'FT-0632575', '1-Methylhydantoin', 'N-Methylhydantoin', '616-04-6']	114.042927	-0.8319999999999999	missing	mcebio	pluskal_mce_1D2_P22_id
DXNCZXXFRKPEPY-UHFFFAOYSA-N	DXNCZXXFRKPEPY	O=C(O)CCCCCCCCCCCC(=O)O	O=C(O)CCCCCCCCCCCC(=O)O	TRIDECANEDIOIC ACID	['TRIDECANEDIOIC ACID', '505-52-2', 'Brassylic acid', '1,11-Undecanedicarboxylic acid', 'Brassilic acid', '1,13-Tridecanedioic acid', 'Undecane-1,11-dicarboxylic acid', 'PL3IQ40C34', 'DTXSID9021683', 'CHEBI:73718', 'NSC9498', 'NSC-9498', 'DTXCID901683', 'Brassylate', 'CAS-505-52-2', 'tridecanedioate', 'UNII-PL3IQ40C34', 'Brassilate', '1,11-Undecanedicarboxylicacid', 'NSC 9498', 'EINECS 208-011-4', '1,13-Tridecanedioate', 'TRIDECANEDIOICACID', 'AI3-18168', 'EC 208-011-4', '1,11-Undecanedicarboxylate', 'SCHEMBL20802', 'Undecane-1,11-dicarboxylate', 'CHEMBL3187746', '1, 11-Undecanedicarboxylic acid', 'Tox21_201301', 'Tox21_302982', 'LMFA01170014', 'MFCD00002740', 's6063', 'STK033041', 'AKOS005381208', '1,11-Undecanedicarboxylic acid, 94%', 'NCGC00249020-01', 'NCGC00249020-02', 'NCGC00256463-01', 'NCGC00258853-01', 'AS-14882', '.ALPHA.,.OMEGA.-TRIDECANEDIOIC ACID', 'DB-121159', 'HY-128421', 'A7494', 'CS-0099256', 'NS00010118', 'T0021', 'AB01332661-02', 'EN300-6476962', 'Q2099072', 'Z87002486', '1,13-Brassylic Acid', 'FT-0606050', 'TRIDECANEDIOIC ACID', 'Tridecanedioic acid', '505-52-2']	244.167459	3.4467000000000017	negative	mcebio	pluskal_mce_1D2_P22_id
WNZQDUSMALZDQF-UHFFFAOYSA-N	WNZQDUSMALZDQF	O=C1OCc2ccccc12	O=C1OCc2ccccc12	PHTHALIDE	['PHTHALIDE', '87-41-2', 'Isobenzofuran-1(3H)-one', '1-Phthalanone', '2-Benzofuran-1(3H)-one', '1(3H)-Isobenzofuranone', 'Phthalolactone', '3H-2-benzofuran-1-one', 'Isobenzofuranone', '3H-isobenzofuran-1-one', 'Phthalanone', '1-Isobenzofuranone', '1,3-dihydro-2-benzofuran-1-one', '2-Hydroxymethylbenzoic acid, gamma-lactone', 'MFCD00005906', 'CHEBI:38085', '2-Hydroxymethylbenzoic acid, .gamma.-lactone', 'CHEMBL2391738', 'DTXSID0052594', '8VV922U86J', 'NSC-1469', 'Phthalide, 98%', 'CCRIS 3598', 'NSC 1469', 'EINECS 201-744-0', 'BRN 0114632', 'UNII-8VV922U86J', 'AI3-05785', 'isobenzofuran-1-one', '(3H)-isobenzofuranone', '1H-Isobenzofuran-3-one', 'PHTHALIDE [FHFI]', 'Butylphthalide Impurity 4', 'EC 201-744-0', 'isobenzofuran-1 (3H)-one', 'SCHEMBL22284', '2-benzofuran-1(3 H)-one', '5-17-10-00007 (Beilstein Handbook Reference)', '591234-45-6', 'Phthalide, analytical standard', '2-Benzofuran-1(3H)-one #', 'F1172-0018', 'CHLORTALIDONE IMPURITY 7', 'DTXCID7031167', 'FEMA NO. 4195', '3-oxo-1,3-dihydro-isobenzofuran', 'AMY3401', 'NSC1469', 'HMS1625A13', 'Tox21_303762', 'BDBM50491969', 'STK802334', 'AKOS000121167', 'CS-W016536', 'HY-W015820', 'CAS-87-41-2', 'NCGC00357058-01', 'SY001701', 'DB-072577', 'NS00008646', 'P0401', 'EN300-25532', 'A26520', 'AE-641/30105043', 'Q7188203', 'W-104026', '2-Hydroxymethylbenzoic acid, laquo gammaRaquo -lactone', 'Z211309000', 'InChI=1/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H', '1,3-Dihydrobenzo[C]furan-2-one;2-Benzofuran-1(3H)-one;2-Hydroxymethylbenzoic acid, gamma-lactone;Phthalolactone', '1(3H)-Isobenzofuranone-1-11C', 'FT-0651582', 'FT-0756698', 'PHTHALIDE', 'Phthalide', '87-41-2']	134.036779	1.24758	missing	mcebio	pluskal_mce_1D2_P22_id
MYYIAHXIVFADCU-QMMMGPOBSA-N	MYYIAHXIVFADCU	Cn1cncc1CC(NC(=O)CCN)C(=O)O	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O	ANSERINE	['ANSERINE', 'L-Anserine', '584-85-0', 'N-beta-Alanyl-3-methyl-L-histidine', 'HDQ4N37UGV', 'CHEBI:18323', 'beta-Alanyl-N(pai)-methyl-L-histidine', 'Na-(3-aminopropanoyl)-Np-methyl-L-histidine', '(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid', 'beta-alanyl-3-methyl-L-histidine', '(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid', '(S)-2-(3-Aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid', 'L-Histidine, N-beta-alanyl-3-methyl-', 'UNII-HDQ4N37UGV', 'MFCD11040910', 'EINECS 209-545-0', 'beta-Alanyl-N(pi)-methyl-L-histidine', 'Anserine [WHO-DD]', '(2S)-2-[(3-ammoniopropanoyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate', 'ANSERINE [INCI]', 'ANSERINE [MI]', 'SCHEMBL34255', 'H-beta-Ala-His(3-Me)-OH', 'H-?-Ala-His(3-Me)-OH', 'CHEMBL448301', 'DTXSID30973950', 'L-N-b-alanyl-3-methyl-Histidine', 'N-b-alanyl-3-methyl-L-Histidine', 'L-N-beta-alanyl-3-methyl-Histidine', 's6141', 'AKOS015896389', 'AS-19301', 'HY-113354', 'CS-0062279', 'NS00015140', 'L-HISTIDINE, .BETA.-ALANYL-3-METHYL-', 'C01262', 'I11595', 'L-HISTIDINE, N-.BETA.-ALANYL-3-METHYL-', 'N(alpha)-(beta-alanyl)-N(pros)-methylhistidine', 'A831896', 'Q415335', 'HISTIDINE, N-.BETA.-ALANYL-3-METHYL-, L-', '(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid', '(S)-2-(3-Aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoicacid', '8V3', 'ANSERINE', 'Anserine', '584-85-0']	240.12224	-1.1739099999999978	both	mcebio	pluskal_mce_1D2_P22_id
VOMKSBFLAZZBOW-UHFFFAOYSA-N	VOMKSBFLAZZBOW	CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4c3ccc(F)c4)CC1)c2=O	CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4c3ccc(F)c4)CC1)c2=O	Paliperidone Palmitate	['Paliperidone Palmitate', '199739-10-1', 'Invega Sustenna', 'xeplion', 'Invega Trinza', 'Trinza', 'RO92670', 'Ro 92670', 'UNII-R8P8USM8FR', 'R8P8USM8FR', '9-Hydroxyrisperidone Palmitate', 'Paliperidone Palmitate [USAN]', 'JNS010', 'JNS 010', 'JNS-010', 'PaliperidonePalmitate-d4', 'PP3M', 'Hexadecanoic acid, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido(1,2-a)pyrimidin-9-yl ester', 'PALIPERIDONE JANSSEN', '3-(2-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-yl palmitate', 'CHEBI:83808', 'R092670', 'Ro-92670', '(9RS)-3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-9-yl hexadecanoate', 'Hexadecanoic acid, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl ester', 'R-092670', 'PALIPERIDONE PALMITATE (MART.)', 'PALIPERIDONE PALMITATE [MART.]', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate', 'Trevicta', '(9RS)-3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate', 'INVEGA HAFYERA', 'Palmitate, Paliperidone', 'paliperidone hexadecanoate', 'rac-paliperidone palmitate', 'PALPERIDONE PALMITATE', '(RS)-paliperidone palmitate', '(+-)-paliperidone palmitate', 'racemic paliperidone palmitate', 'SCHEMBL1871384', 'CHEMBL2107360', 'SCHEMBL12415674', 'CHEBI:83807', 'HY-A0019A', 'DTXSID70870217', 'PALIPERIDONE PALMITATE [MI]', 'BCP08473', 'PALIPERIDONE PALMITATE [JAN]', 's5624', 'PALIPERIDONE PALMITATE [VANDF]', 'AKOS030526057', 'PALIPERIDONE PALMITATE [WHO-DD]', 'SB17398', 'NCGC00522023-01', 'PALIPERIDONE PALMITATE [EMA EPAR]', 'AC-32485', 'AS-77089', 'PALIPERIDONE PALMITATE [ORANGE BOOK]', 'CS-0016387', 'FT-0673476', 'D83646', 'Q27157250', '(9RS)-3-(2-(4-(6-Fluoro-1,2-benzoisoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-9-yl  palmitate', '[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate', '3-(2-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-ylpalmitate', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate', 'Hexadecanoic acid, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl ester; 9-Hydroxyrisperidone palmitate; Invega Sustenna; Paliperidone palmitate; RO 92670', 'rac-3-(2-(4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-9-yl hexadecanoate', '1794685-21-4', 'Paliperidone Palmitate-[d4]', 'MFCD24386477', 'Paliperidone Palmitate', 'Paliperidone palmitate', '199739-10-1']	664.436385	9.36615	missing	mcebio	pluskal_mce_1D2_P22_id
HTIQEAQVCYTUBX-KRWDZBQOSA-N	HTIQEAQVCYTUBX	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	Levamlodipine	['Levamlodipine', '(S)-Amlodipine', '103129-82-4', 'S-Amlodipine', 'Levoamlodipine', 'Amlodipine, (s)-', 'Levamlodipine [INN]', 'UNII-0P6NLP6806', '0P6NLP6806', '(4S)-2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester', '3-ethyl 5-methyl (S)-2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'CHEBI:53796', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (4S)-', '3-Ethyl 5-methyl (4S)-2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Levoamlodipine Besylate', '3-ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '(-)-Amlodipine', '2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-3-ethoxy-carbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (4S)-', 'levamlodipino', 'levamlodipinum', 'S-Amlodipine Besylate', 'SCHEMBL41283', 'LEVAMLODIPINE [WHO-DD]', 'CHEMBL2111097', 'DTXSID50904504', 'HTIQEAQVCYTUBX-KRWDZBQOSA-N', 'HMS3885M19', 'BCP22052', 'MFCD09832686', 's3674', 'AKOS015896087', 'AM90308', 'BCP9000849', 'CCG-268748', 'DB09237', 'AGSAV301 COMPONENT LEVAMLODIPINE', 'BS-42190', 'HY-14744', 'CS-0003533', 'NS00098782', 'D97381', 'A800681', 'EN300-19633977', 'Q-101935', 'Q6534831', '3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'A14935', '150566-71-5', 'Levamlodipine besylate', '(S)-Amlodipine besylate', 'Levamlodipine besilate', '(-)-Amlodipine besylate', 'Levamlodipine besilate [WHO-DD]', 'S-Amlodipine benzenesulfonate', '885H5YC40L', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (4S)-, benzenesulfonate (1:1)', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (4S)-, monobenzenesulfonate', 'benzenesulfonic acid;3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (4S)-, benzenesulfonate (1:1)', '(S)-Amlodipine;levoamlodipine', 'UNII-885H5YC40L', '(S)-Amlodipine besylate;Levoamlodipine besylate', '(S)-Amlodipinebesylate', 'HY-14744A', 'MS-30264', 'CS-0090891', 'Q27269892', '(S)-Amlodipine Besylate (103129-82-4(free base))', '192583-58-7', '(S)-Amlodipine besylate; Levoamlodipine besylate', 'Levamlodipine', 'Levamlodipine besylate', '150566-71-5']	408.1452	2.211590000000001	positive	mcebio	pluskal_mce_1D2_P22_id
XOOMNEFVDUTJPP-UHFFFAOYSA-N	XOOMNEFVDUTJPP	Oc1cc2ccccc2c(O)c1	Oc1cc2ccccc2c(O)c1	1,3-Naphthalenediol	['1,3-Naphthalenediol', '132-86-5', 'Naphthalene-1,3-diol', '1,3-DIHYDROXYNAPHTHALENE', 'Naphthoresorcinol', 'Naphthoresoucinol', '3-Hydroxybenzocyclohexadien-1-one', 'MFCD00003965', 'Naphthoresorcin', 'CCRIS 7896', 'NSC-115890', 'NSC 115890', 'AI3-08780', '5X457YEW8Y', 'EINECS 205-079-7', 'BRN 2044002', 'UNII-5X457YEW8Y', 'QPI', '1,3-Naphthalindiol', 'Naphthalenediol-(1,3)', '2,4-dihydroxynaphthalene', '1,3-dihydroxy-naphthalene', 'WLN: L66J BQ DQ', 'SCHEMBL28681', '4-06-00-06543 (Beilstein Handbook Reference)', 'NAPHTHORESORCINOL [MI]', 'CHEMBL381547', 'LCZC2960', 'DTXSID8059631', 'BDBM23449', 'AMY6315', '1,3-Naphthalenediol (8CI,9CI)', 'HY-D0165', 'NSC115890', 'STL416210', 'AKOS005145943', '6-Methoxypyridine-2-carboxylicacidamide', 's10388', 'AC-15068', 'DS-14529', 'SY010964', 'DB-027327', 'CS-0010073', 'D0588', 'NS00009425', '1,3-Dihydroxynaphthalene, >=99%, crystalline', 'N-2150', 'A806508', 'Q27262989', 'InChI=1/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12', '1,3-Dihydroxynaphthalene, for spectrophotometric det. of glucuronic acid according to Tollens, >=97.0%', '1-Hydroxy-3-naphthol', 'FT-0631769', '1,3-Naphthalenediol', 'Naphthoresorcinol', '132-86-5']	160.052429	0.8977599999999999	missing	mcebio	pluskal_mce_1D2_P22_id
LEVWYRKDKASIDU-QWWZWVQMSA-N	LEVWYRKDKASIDU	NC(CSSCC(N)C(=O)O)C(=O)O	N[C@H](CSSC[C@@H](N)C(=O)O)C(=O)O	D-Cystine	"['D-Cystine', '349-46-2', 'Cystine D-form', '(S)-Cystine', 'Cystine, D-', 'Cystine, DL-', 'MFCD00002610', 'KX1RHN0Y0B', 'cystine', ""(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)"", '06681CV9GH', 'C6H12N2O4S2', '(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid', ""(2S,2'S)-3,3'-dithiobis(2-aminopropanoic acid)"", '(2S)-2-ammonio-3-[[(2S)-2-ammonio-2-carboxylatoethyl]disulfanyl]propanoate', 'Cystine, d', 'UNII-KX1RHN0Y0B', '(2S)-2-amino-3-{[(2S)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid', 'Cystine DL-form', 'NSC-203781', 'EINECS 206-486-2', 'D-Cystine, free base', 'D-Cystine, 98%', 'D-CYSTINE [MI]', 'CYSTINE DL-FORM [MI]', 'UNII-06681CV9GH', ""beta,beta'-Dithioalanine, dl-"", 'CCRIS 8599', 'SCHEMBL5018669', 'CHEBI:35494', 'DTXSID301031752', 'EINECS 213-094-5', 'FD3019', 'AKOS024257100', 'CS-W001941', 'HY-W001941', 'NSC 203781', 'NCGC00166007-01', 'AS-13542', 'BP-13238', 'NS00079379', ""3,3'-Dithiobis(2-aminopropanoic acid), dl-"", 'C-9760', 'EN300-254099', 'Q27116494', 'Z1269180278', ""(S,S)-3,3'-Dithiobis(2-aminopropionic acid)"", 'D-Cystine', 'D-Cystine', '349-46-2']"	240.023849	-0.8083999999999993	missing	mcebio	pluskal_mce_1D2_P22_id
JJPSZKIOGBRMHK-UHFFFAOYSA-N	JJPSZKIOGBRMHK	Cc1cc2c(cc1)nc(C)cc2	Cc1cc2c(cc1)nc(C)cc2	2,6-DIMETHYLQUINOLINE	['2,6-DIMETHYLQUINOLINE', '877-43-0', '6-Methylquinaldine', 'Quinoline, 2,6-dimethyl-', 'p-Toluquinaldine', '2,6-Dimethyl-quinoline', 'MFCD00006762', 'KST0M1T4MB', 'CHEMBL194502', 'NSC-1782', '2,6-dimethyl quinoline', 'UNII-KST0M1T4MB', 'NSC 1782', 'EINECS 212-891-5', '2.6-Dimethylquinoline', 'Quinoline,6-dimethyl-', 'AI3-03277', 'Quinoline, 2,6-dimethyl', 'BIDD:GT0805', 'SCHEMBL161703', '2,6-Dimethylquinoline, 98%', 'DTXSID0044153', 'NSC1782', 'AMY28857', 'BBL034645', 'BDBM50159273', 'STL420576', 'AKOS000121619', 'CS-W010911', 'HY-W010195', 'SB67469', 'NCGC00334900-01', 'AS-48061', 'PD158272', 'SY016998', 'DB-057018', 'D1236', 'EU-0000308', 'NS00039217', 'EN300-17623', 'A26313', 'F17612', '6-Methylquinaldine; NSC 1782; p-Toluquinaldine', 'AB01326686-02', 'Q27282416', 'Z56969311', 'ACT10239', 'FT-0633059', '2,6-DIMETHYLQUINOLINE', '2,6-Dimethylquinoline', '877-43-0']	157.089149	2.3138000000000005	positive	mcebio	pluskal_mce_1D2_P23_id
OSELKOCHBMDKEJ-JUGJNGJRSA-N	OSELKOCHBMDKEJ	CC=C(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C	C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	Fucosterol	['Fucosterol', '17605-67-3', 'Fucosterin', '(24E)-24-N-Propylidenecholesterol', 'trans-24-Ethylidenecholesterol', 'Stigmasta-5,24(28)-dien-3-ol, (3beta,24E)-', '(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol', '24E-ethylidene-cholest-5-en-3beta-ol', '(E)-Stigmasta-5,24(28)-dien-3beta-ol', '(24E)-stigmasta-5,24(28)-dien-3beta-ol', 'CHEBI:27865', '504ZAM710C', '(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'Stigmasta-5,24(28)-dien-3-ol, (3.beta.,24E)-', 'Stigmasta-5,24(28)-dien-3.beta.-ol, (E)-', '18472-36-1', 'UNII-504ZAM710C', '24(E)-Ethylidenecholest-5-en-3.beta.-ol', 'FUCOSTEROL [MI]', 'FUCOSTEROL [INCI]', 'SCHEMBL94291', 'CHEMBL519971', '24-Isoethylidenecholest-5-en-3beta-ol, delta(5)-avenasterol', 'DTXSID701033229', '5,24(28)e-stigmastadien-3beta-ol', 'LMST01040255', 'AKOS040759328', '1ST13005', '(3beta,24E)-stigmasta-5,24(28)-dien-ol', 'C08817', 'E80778', 'Q15410971', 'B09778B9-3283-4EDE-A260-309F18C200C0', 'Fucosterol(24E)-24-N-Propylidenecholesterol; trans-24-Ethylidenecholesterol; Stigmasta-5,24(28)-dien-3-ol, (3beta,24E)-', 'MFCD28016319', 'Fucosterol', 'Fucosterol', '17605-67-3']	412.370516	7.944900000000009	missing	mcebio	pluskal_mce_1D2_P23_id
JPSZEXYTKSIPDW-UHFFFAOYSA-N	JPSZEXYTKSIPDW	COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1	COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1	ST-193	['ST-193', '489416-12-8', '1-(4-methoxyphenyl)-N-[4-(propan-2-yl)benzyl]-1H-benzimidazol-5-amine', '1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine', 'SCHEMBL769761', 'CHEMBL2314859', 'EX-A4339', 'STK071893', 'AKOS005389869', 'CS-6473', 'SB18672', 'MS-25992', 'HY-101441', 'G13195', 'N-[(4-ISOPROPYLPHENYL)METHYL]-1-(4-METHOXYPHENYL)-1,3-BENZODIAZOL-5-AMINE', 'ST-294', 'MFCD03296554', '2320274-72-2', 'ST-193 (hydrochloride)', 'ST-193 hydrochloride', 'ST-193 hydrochlorid', 'CS-6506', 'HY-101441A', 'MS-27001', 'ST-193 hydrochloride (489416-12-8 free base)', '1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride', 'ST-193', 'ST-193 (hydrochloride)', '2320274-72-2']	371.199762	4.198730000000003	positive	mcebio	pluskal_mce_1D2_P23_id
GXQCVUZORDAARJ-UHFFFAOYSA-N	GXQCVUZORDAARJ	Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1	Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1	150493-34-8	['150493-34-8', 'NS-638', '2-Amino-1-(4-chlorobenzyl)-5-trifluoromethylbenzimidazole', 'NS638', '1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-amine', '1H-Benzimidazol-2-amine, 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-', '1-(4-Chlorobenzyl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-amine', 'NS 638', '1H-Benzimidazol-2-amine, 1-((4-chlorophenyl)methyl)-5-(trifluoromethyl)-', 'SCHEMBL3083259', 'DTXSID10164561', 'BCP20747', '1-((4-Chlorophenyl)methyl)-5-(trifluoromethyl)-1H-benzimidazol-2-amine', 'AKOS032947353', 'CS-6337', 'AS-77488', 'HY-101428', 'N17006', '1-[(4-Chlorophenyl)Methyl]-5-(Trifluoromethyl)-2-Benzimidazolamine', '1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine', '1-[(4-CHLOROPHENYL)METHYL]-5-(TRIFLUOROMETHYL)-1,3-BENZODIAZOL-2-AMINE', '150493-34-8', 'NS-638', '150493-34-8']	325.05936	3.420550000000002	both	mcebio	pluskal_mce_1D2_P23_id
JESCETIFNOFKEU-SJORKVTESA-N	JESCETIFNOFKEU	NC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1	NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1	Raxatrigine	['Raxatrigine', '934240-30-9', 'Vixotrigine', 'GSK1014802', 'CNV-1014802', 'BIIB074', 'CNV1014802', 'GSK-1014802', '(2S,5R)-5-(4-((2-fluorobenzyl)oxy)phenyl)pyrrolidine-2-carboxamide', 'BIIB-074', 'Vixotrigine [USAN]', 'Raxatrigine (GSK1014802)', 'CNV 1014802', 'GSK 1014802', 'QQS4J85K6Y', '934240-30-9 (free base).', '2-Pyrrolidinecarboxamide, 5-(4-((2-fluorophenyl)methoxy)phenyl)-, (2S,5R)-', '2-PYRROLIDINECARBOXAMIDE, 5-[4-[(2-FLUOROPHENYL)METHOXY]PHENYL]-, (2S,5R)-', 'Raxatrigine [USAN]', 'UNII-QQS4J85K6Y', 'BIIB 074', '(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide', '(2S,5R)-5-(4-((2-FLUOROPHENYL)METHOXY)PHENYL)PYRROLIDINE-2-CARBOXAMIDE', 'GSK-1014802;CNV1014802', 'BIIB 074,Vixotrigine', 'GSK2', 'VIXOTRIGINE [INN]', 'Vixotrigine (USAN/INN)', 'raxatrigine (deleted INN)', 'VIXOTRIGINE [WHO-DD]', 'SCHEMBL310473', 'CHEMBL3544913', 'GTPL12645', 'JESCETIFNOFKEU-SJORKVTESA-N', 'DTXSID901031867', '(5R)-5-(4-{[(2-Fluorophenyl)methyl]oxy}phenyl)-L-prolinamide', 'EX-A2232', 'BDBM50505255', 'AKOS027324140', 'DB11706', 'compound 20 [PMID: 32945812]', 'NCGC00386656-01', 'AC-31665', 'AS-56210', 'HY-12796', 'NS00072123', 'CNV1014802; GSK-1014802; Raxatrigine', 'D11179', 'N11408', 'A857124', '(5R)-5-(4-[2-fluorobenzyloxy]phenyl)-L-prolinamide', 'Q18386159', '(2S,5R)-5-(4-(2-FLUOROBENZYLOXY)PHENYL)PYRROLIDINE-2-CARBOXAMIDE', '(5R)-5-{4-[(2-Fluorobenzyl)oxy]phenyl}-L-prolinamide;CNV1014802', '(2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide', 'TB4', 'GSK1014802(CNV1014802)', '934240-31-0', 'Raxatrigine hydrochloride', 'Raxatrigine HCl', '(2S,5R)-5-(4-((2-Fluorobenzyl)oxy)phenyl)pyrrolidine-2-carboxamide hydrochloride', 'GSK-1014802 hydrochloride', 'Vixotrigine hydrochloride', 'CNV1014802 (hydrochloride)', '7L3OLR4M8T', '934240-31-0 (HCl)', 'CNV1014802 hydrochloride', 'CNV1014802A', 'GSK1014802A', 'CNV-1014802A', 'GSK-1014802A', '1044910-30-6', 'Vixotrigine hydrochloride (USAN)', 'VIXOTRIGINE HYDROCHLORIDE [USAN]', '2-Pyrrolidinecarboxamide, 5-[4-[(2-fluorophenyl)methoxy]phenyl]-, hydrochloride (1:1), (2S,5R)-', 'CNV-1014802 hydrochloride', 'UNII-7L3OLR4M8T', 'Raxatrigine hydrochloride [USAN]', '2-PYRROLIDINECARBOXAMIDE, 5-(4-((2-FLUOROPHENYL)METHOXY)PHENYL)-, HYDROCHLORIDE (1:1), (2S,5R)-', 'GSK2 HCl', 'C18H20ClFN2O2', 'SCHEMBL312349', 'CNV 1014802 hydrochloride', 'BIIB-074 HYDROCHLORIDE', 'CHEMBL3544912', 'GSK 1014802 HCl', 'BIIB 074 HCl,Vixotrigine HCl', 'GSK1014802 HYDROCHLORIDE', 'HY-12796A', 'MFCD28900694', 'AKOS025395749', 'Vixotrigine HCl; CNV1014802 HCl', 'AS-49442', 'VIXOTRIGINE HYDROCHLORIDE [WHO-DD]', 'D11180', 'I10406', 'GSK1014802; CNV-1014802 HCl', 'A922707', 'Q27268497', '(5R)-5-(4-[2-fluorobenzyloxy]phenyl)-L-prolinamide hydrochloride', '(5R)-5-(4-{[(2-Fluorophenyl)methyl]oxyphenyl)-L-prolinamide-HCl', 'cis-5-(4-((2-Fluorobenzyl)oxy)phenyl)pyrrolidine-2-carboxamidehydrochloride', '(2S,5R)-5-(4-(2-fluorobenzyloxy)phenyl)pyrrolidine-2-carboxamide hydrochloride', '(2s,5r)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-pyrrolidinecarboxamide hcl', '(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;hydrochloride', '(2S,5R)-5-{4-[(2-fluorophenyl)methoxy]phenyl}pyrrolidine-2-carboxamide hydrochloride', 'cis-5-(4-((2-Fluorobenzyl)oxy)phenyl)pyrrolidine-2-carboxamide hydrochloride', 'GSK-1014802 hydrochloride; CNV1014802 (hydrochloride)', 'Raxatrigine', 'Raxatrigine hydrochloride', '934240-31-0']	314.143056	2.11127	positive	mcebio	pluskal_mce_1D2_P23_id
JMYNPQVCVQVODQ-OWOJBTEDSA-N	JMYNPQVCVQVODQ	Clc1ccc(C=Cc2cc(Cl)cc(Cl)c2)cc1	Clc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1	688348-25-6	['688348-25-6', 'PDM2', 'PDM 2', '1,3-DICHLORO-5-[(1E)-2-(4-CHLOROPHENYL)ETHENYL]-BENZENE', '1,3-dichloro-5-[(E)-2-(4-chlorophenyl)ethenyl]benzene', '(E)-1,3-Dichloro-5-(4-chlorostyryl)benzene', '1,3-dichloro-5-[(1E)-2-(4-chlorophenyl)ethenyl]benzene', 'trans-Stilbene Derivative, 4b', 'CHEMBL178733', 'SCHEMBL2132702', 'SCHEMBL2143573', 'BDBM23929', 'HMS3649J18', 'EX-A3247', 's6560', 'AKOS027301502', '1,3-Dichloro-5-(4-chlorostyryl)benzene', 'MS-24031', 'DB-215806', 'HY-112629', 'CS-0058609', 'G13428', 'SR-01000946729', 'SR-01000946729-1', '1,3-Dichloro-5-[(e)-2-(4-chlorophenyl)vinyl]benzene', '688348-25-6', 'PDM2', '688348-25-6']	281.976983	5.707780000000002	missing	mcebio	pluskal_mce_1D2_P23_id
ZHYXJQQBKROZDX-UHFFFAOYSA-N	ZHYXJQQBKROZDX	CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2	CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2	GNE-6640	['GNE-6640', '2009273-67-8', '4-[2-Amino-4-Ethyl-5-(1h-Indazol-5-Yl)pyridin-3-Yl]phenol', 'CHEMBL4076247', '4-(2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl)phenol', 'SCHEMBL18066820', 'ZHYXJQQBKROZDX-UHFFFAOYSA-N', 'BCP31358', 'BDBM50250963', 'ZB1503', 'AKOS037649080', 'GNE 6640; GNE6640', 'BS-16513', 'HY-112937', 'CS-0069685', 'N16952', '4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)-3-pyridyl]phenol', '4-[2-amino-4-ethyl-5-(2H-indazol-5-yl)pyridin-3-yl]phenol', '8JM', 'GNE6640', 'GNE 6640', 'A16883', 'GNE-6640', 'GNE-6640', '2009273-67-8']	330.148061	2.05591	both	mcebio	pluskal_mce_1D2_P23_id
VVVOFJZXKJKHTD-UHFFFAOYSA-N	VVVOFJZXKJKHTD	Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C	Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C	SHIN1	"['SHIN1', '2146095-85-2', 'SHIN 1New', ""6-amino-4-(5-(hydroxymethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile"", ""6-amino-4-[5-(hydroxymethyl)-[1,1'-biphenyl]-3-yl]-3-methyl-4-(propan-2-yl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile"", 'SHIN 1', 'SHIN1?', 'SCHEMBL19958379', 'EX-A5827', 'WKD09585', 'AKOS040738072', 'RZ-2994', 'MS-26807', 'HY-112066', 'CS-0043246', 'G16314', 'isopropyl-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-', ""6-Amino-4-(5-(hydroxymethyl)-[1,1'-biphenyl]-3-yl)-4-"", ""6-Amino-4-(5-(hydroxymethyl)-[1,1'-biphenyl]-3-yl)-4- isopropyl-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5- carbonitrile"", '6-Amino-4-(5-(hydroxymethyl)-[1,1-biphenyl]-3-yl)-4- isopropyl-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5- carbonitrile', '6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile', '2443966-90-1', 'SHIN1', 'SHIN1', '2146095-85-2']"	400.189926	2.8445300000000016	both	mcebio	pluskal_mce_1D2_P23_id
IWPWMAJDSLSRIP-UHFFFAOYSA-N	IWPWMAJDSLSRIP	CC(C)c1cccc(=O)cc1	CC(C)c1cccc(=O)cc1	Nezukone	['Nezukone', '13656-81-0', '4-Isopropyltropone', '2,4,6-Cycloheptatrien-1-one, 4-isopropyl-', '4-propan-2-ylcyclohepta-2,4,6-trien-1-one', 'Nezukon', '2,4,6-Cycloheptatrien-1-one, 4-(1-methylethyl)-', 'SCHEMBL8431950', 'SCHEMBL18727580', 'IWPWMAJDSLSRIP-UHFFFAOYSA-N', 'AKOS040744316', 'MS-22839', 'HY-103708', 'CS-0033904', '4-Isopropyl-2,4,6-cycloheptatrien-1-one #', 'G14240', '4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one', 'C2-deoxyhinokitiol', 'C2-deoxyhinokitiol; 4-Isopropyltropone', 'Nezukone', 'Nezukone', '13656-81-0']	148.088815	3.0153800000000013	positive	mcebio	pluskal_mce_1D2_P23_id
UATYSFRIVIHVKL-UHFFFAOYSA-N	UATYSFRIVIHVKL	CC1(C)CCC(NC(=O)c2cc3c(cc(F)cc3F)[nH]2)CC1	CC1(C)CCC(NC(=O)c2cc3c(cc(F)cc3F)[nH]2)CC1	NITD-349	['NITD-349', '1473450-62-2', 'N-(4,4-dimethylcyclohexyl)-4,6-difluoro-1H-indole-2-carboxamide', 'N-(4,4-dimethylcyclohexyl)-4,6-bis(fluoranyl)-1H-indole-2-carboxamide', 'CHEMBL3086112', 'NITD349;NITD 349', 'SCHEMBL15506669', 'UATYSFRIVIHVKL-UHFFFAOYSA-N', 'BCP30168', 'YIC45062', 'AKOS037648675', 'BS-15145', 'HY-109588', 'CS-0032639', 'D80319', 'FFU', '4,6-Difluoro-N-(4,4-dimethylcyclohexyl)-1H-indole-2-carboxamide', 'NITD-349', 'NITD-349', '1473450-62-2']	306.15437	3.661570000000002	both	mcebio	pluskal_mce_1D2_P23_id
LGWDVWIZDPGCFG-UHFFFAOYSA-N	LGWDVWIZDPGCFG	CC(C)c1ccc(CC(=O)N2CCN(c3nnc(C#N)cc3)CC2)cc1	CC(C)c1ccc(CC(=O)N2CCN(c3nnc(C#N)cc3)CC2)cc1	PZ-2891	['PZ-2891', '2170608-82-7', 'CHEMBL5077276', '6-(4-(2-(4-isopropylphenyl)acetyl)piperazin-1-yl)pyridazine-3-carbonitrile', 'CID 132260806', '6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile', '6-{4-[2-(4-isopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile', 'SCHEMBL19748158', 'BCP30367', 'EX-A2949', 'VLD60882', 'BDBM50586917', 'PZ2891', 'ZB1520', 'AKOS037648898', 'PZ 2891; PZ2891', 'AC-35606', 'BS-15982', 'HY-124634', 'CS-0087187', 'S0798', 'D81084', '6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile', '7DQ', 'PZ-2891', 'PZ-2891', '2170608-82-7']	349.19026	1.81824	both	mcebio	pluskal_mce_1D2_P24_id
XRECTZIEBJDKEO-UHFFFAOYSA-N	XRECTZIEBJDKEO	Nc1c(F)cnc(=O)[nH]1	Nc1c(F)cnc(=O)[nH]1	5-Fluorocytosine	['5-Fluorocytosine', 'flucytosine', '2022-85-7', 'Fluorocytosine', 'Ancobon', 'Ancotil', '5-Fluorocystosine', 'Flucytosin', 'Fluocytosine', '5-Fluorocytosin', '5-FC', 'Fluorcytosine', 'Alcobon', 'Flucytosinum', '4-amino-5-fluoropyrimidin-2-ol', 'Ro 2-9915', '5-fluoro cytosine', 'Cytosine, 5-fluoro-', '4-Amino-5-fluoropyrimidin-2(1H)-one', '117969-88-7', 'Flucitosina', '4-Amino-5-fluoro-2(1H)-pyrimidinone', '5-Flurocytosine', '5-Flucytosine', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-', '2-Hydroxy-4-amino-5-fluoropyrimidine', 'Ro 29915 E/265601', 'NSC 103805', '6-amino-5-fluoro-1H-pyrimidin-2-one', 'Flucytosinum [INN-Latin]', 'Ancobon (TN)', 'Flucytosine (Ancobon)', 'flucytosina', '4-Amino-5-fluoro-2-hydroxypyrimidine', 'CHEBI:5100', 'Ro-2-9915', 'HSDB 3082', '2-Pyrimidinol, 4-amino-5-fluoro- (9CI)', '130256-61-0', 'EINECS 217-968-7', 'Ro-29915', 'NSC-103805', 'DTXSID3023059', 'UNII-D83282DT06', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-)', '2-Pyrimidinol, 4-amino-5-fluoro-', 'MFCD00006035', 'NSC103805', 'D83282DT06', '2(1H)-Pyrimidinone, 6-amino-5-fluoro-', 'MLS000069463', 'DTXCID403059', '4-amino-5-fluoro-1,2-dihydropyrimidin-2-one', 'EC 217-968-7', 'Flucytosine [USAN)', '4-Amino-5-fluoro-1H-pyrimidin-2-one', 'Flucytosine [USAN:USP:INN:BAN:JAN]', 'NCGC00016599-01', '5-FLUORO-4-IMINO-1,2,3,4-TETRAHYDROPYRIMIDIN-2-ONE', 'Flucitosina [DCIT]', 'SMR000059047', 'CAS-2022-85-7', '4-AMINO-5-FLUORO-2(1H)-PYRIMIDINE', '6-amino-5-fluoro-1,2-dihydropyrimidin-2-one', 'FLUCYTOSINE [USAN]', 'Flucytosinum (INN-Latin)', 'FLUCYTOSINE (MART.)', 'FLUCYTOSINE [MART.]', 'FLUCYTOSINE (USP-RS)', 'FLUCYTOSINE [USP-RS]', 'Flucytosone', 'Ancotyl', 'FLUCYTOSINE (EP MONOGRAPH)', 'FLUCYTOSINE (USP IMPURITY)', 'FLUCYTOSINE [EP MONOGRAPH]', 'FLUCYTOSINE [USP IMPURITY]', 'FLUCYTOSINE (USP MONOGRAPH)', 'FLUCYTOSINE [USP MONOGRAPH]', 'Flucytosine (USAN:USP:INN:BAN:JAN)', '6-Amino-2-oxo-5-fluoropyrimidine', 'Flourocytosine', 'Ancoban', '4-AMINO-2-HYDROXY-5-FLUOROPYRIMIDINE', '5-fluorocytocine', 'Flucytosine,(S)', '5-fluoro-cytosine', '4-Amino-5-fluoro-2-hyroxypyrimidine', 'Flucytosinum (Latin)', '6-amino-5-fluoropyrimidin-2(1H)-one', 'CPD000059047', 'ST028644', '6-amino-5-fluoro-3-hydropyrimidin-2-one', 'Opera_ID_178', '5-fluorocytosine Form I', 'FLUCYTOSINE [MI]', 'Prestwick0_000934', 'Prestwick1_000934', 'Prestwick2_000934', 'Prestwick3_000934', 'FLUCYTOSINE [INN]', 'FLUCYTOSINE [JAN]', '5-fluorocytosine Form II', 'F0321', 'FLUCYTOSINE [HSDB]', '5-Fluorocytosine (5-FC)', 'Flucytosine 100 microg/mL in Acetonitrile:Water', 'WLN: T6MVNJ DZ EF', 'CHEMBL1463', 'SCHEMBL24063', 'BSPBio_000868', 'FLUCYTOSINE [WHO-DD]', 'FLUCYTOSINE [WHO-IP]', 'MLS000759519', 'MLS001076503', 'MLS001424013', 'Flucytosine, 5-Fluorocytosine', 'SPBio_003037', 'EMTRICITABINE IMPURITY E', 'BPBio1_000956', 'Flucytosine (JP17/USP/INN)', 'SCHEMBL14696800', 'ALA-ALA-PHEP-NITROANILIDE', 'D01AE21', 'FLUCYTOSINE [ORANGE BOOK]', 'J02AX01', 'Flucytosine for system suitability', '2-pyrimidinol,4-amino-5-fluoro-', '4-amino-5-fluoro-pyrimidin-2-ol', 'HMS1570L10', 'HMS2051M04', 'HMS2093J05', 'HMS2097L10', 'HMS2233I14', 'HMS3373L05', 'HMS3393M04', 'HMS3655G17', 'HMS3714L10', 'Pharmakon1600-01505429', '5-FLUOROCYTOSINE [WHO-IP]', 'BCP02877', 'Flucytosine 2.0 mg/ml in Methanol', 'FLUCYTOSINUM [WHO-IP LATIN]', 'HY-B0139', 'Tox21_110515', 'BDBM50248003', 'NSC759130', 's1666', 'AKOS004912683', 'AKOS005063821', 'AKOS015896898', 'AKOS030241326', 'Tox21_110515_1', 'BCP9000692', 'CCG-100837', 'CCG-213434', 'CS-1935', 'DB01099', 'GS-5578', 'KS-1060', 'NC00087', 'NSC-759130', 'SB57097', 'Cytosine, 5-fluoro- (6CI,7CI,8CI)', 'NCGC00016599-02', 'NCGC00016599-04', 'NCGC00016599-05', 'AC-11748', 'BP-30254', 'EMTRICITABINE IMPURITY E [WHO-IP]', 'NCI60_000093', 'SY004438', 'BCP0726000281', 'AB00513969', 'AM20090149', 'NS00000532', 'SW197278-3', 'D00323', 'EN300-117264', 'F-3010', 'H10295', 'AB00444223-16', 'AB00513969-02', 'AB00513969_03', 'AB00513969_04', '5-Fluorocytosine, Vetec(TM) reagent grade, 99%', 'A814346', 'Q238490', 'SR-01000721885', 'SR-01000721885-5', 'BRD-K82143716-001-15-7', '4-AMINO-5-FLUOROPYRIMIDIN-2(1H)-ONE [WHO-IP]', '5-Fluorocytosine, Antibiotic for Culture Media Use Only', '6-amino-5-fluoro-2(1H)-pyrimidinone;5-FLUOROCYTOSINE', 'Z1201621875', 'Flucytosine, European Pharmacopoeia (EP) Reference Standard', 'Flucytosine, United States Pharmacopeia (USP) Reference Standard', 'Flucytosine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Flucytosine for system suitability, European Pharmacopoeia (EP) Reference Standard', '1LD', '5 Fluoro Cytosine', '4-Amino-5-fluoro-2-pyrimidinol', 'MFCD00179326', 'MFCD03547958', 'STK292386', 'DB-005380', 'FT-0601273', 'FT-0695664', '5-Fluorocytosine; NSC 103805; Ro 2-9915', '5-Fluorocytosine', 'Flucytosine', '2022-85-7']	129.03384	0.0104799999999999	positive	mcebio	pluskal_mce_1D2_P24_id
JWGBOHJGWOPYCL-UHFFFAOYSA-N	JWGBOHJGWOPYCL	CC(=O)c1cc2c(cc1)Sc1ccccc1N2	CC(=O)c1cc2c(cc1)Sc1ccccc1N2	2-Acetylphenothiazine	['2-Acetylphenothiazine', '6631-94-3', '1-(10H-Phenothiazin-2-yl)ethanone', 'ML171', 'Ethanone, 1-(10H-phenothiazin-2-yl)-', 'Methyl phenothiazin-2-yl ketone', '2-Acetylphenothiazine;2-APT', '8DEE7H3XAB', 'MLS000047624', '2-Acetylphenothiazine (ML171)', 'MFCD00005017', 'NSC-57951', '3-Acetylphenothiazine', 'NSC-169669', '1-(10H-phenothiazin-2-yl)ethan-1-one', 'SMR000033635', 'ML 171', '2-acetyl phenothiazine', 'SR-01000597201', 'NSC57951', 'EINECS 229-626-4', 'UNII-8DEE7H3XAB', '2-Acetylphenothiazine, 95%', 'cid_81131', 'MLS003166900', 'BIDD:GT0700', 'SCHEMBL342449', 'CHEMBL407734', 'BDBM42323', 'CHEBI:92473', 'DTXSID20216525', 'Ketone, methyl phenothiazin-2-yl', 'HMS2301E19', 'HMS3869J13', 'NSC 57951', 'NSC169669', 's5304', 'STK301831', 'AKOS000119447', 'BS-4506', 'CCG-266883', 'NSC 169669', '1-(10H-Phenothiazin-2-yl)ethanone #', 'AC-11153', 'AC-33136', 'HY-12805', 'SY050939', 'DB-020348', 'CS-0012526', 'NS00036017', 'EN300-20519', '1-(10H-PHENOTHIAZIN-2-YL)-1-ETHANONE', 'A867484', 'AK-968/41128722', 'SR-01000597201-1', 'SR-01000597201-3', 'SR-01000597201-4', 'SR-01000597201-6', 'Q27164209', 'Z104478550', '2-Acetylphenothiazine; methyl phenothiazin-2-yl ketone; LABOTEST-BB LT00012652; 2-Acetyl-phenothiazine', 'InChI=1/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H', '2-Acetyl-10H-phenothiazine', 'FT-0610945', '2-Acetylphenothiazine; 2-APT', '2-Acetylphenothiazine', 'ML171', '6631-94-3']	241.056135	3.065450000000001	positive	mcebio	pluskal_mce_1D2_P24_id
YQNQNVDNTFHQSW-UHFFFAOYSA-N	YQNQNVDNTFHQSW	CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1	CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1	NITAZOXANIDE	['NITAZOXANIDE', '55981-09-4', 'Alinia', 'Nitazoxanida', '2-((5-nitrothiazol-2-yl)carbamoyl)phenyl acetate', 'Nitazoxamide', 'Nitazoxanidum', 'Daxon', 'Nitazoxanidum [INN-Latin]', 'Nitazoxanida [INN-Spanish]', '2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate', 'Benzamide, 2-(acetyloxy)-N-(5-nitro-2-thiazolyl)-', '2-(Acetolyloxy)-N-(5-nitro-2-thiazolyl)benzamide', 'NSC 697855', '[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate', 'EINECS 259-931-8', 'UNII-SOA12P041N', 'NSC697855', 'NSC-697855', 'NSC-760057', 'PH 5776', 'PH-5776', 'BRN 1225475', 'SOA12P041N', 'N-(5-Nitrothiazol-2-yl)salicylamide acetate ester', '(2-((5-Nitro-2-thiazolyl)carbamoyl)phenyl)acetat', 'DTXSID5033757', 'N-(5-Nitro-2-thiazolyl)salicylamide acetate (ester)', 'NTZ', '2-Acetyloxy-N-[(5-nitro-2-thiazolyl)]benzamide', 'Nitazoxanide (Alinia, Annita)', 'Salicylamide, N-(5-nitro-2-thiazolyl)-, acetate (ester)', 'Cryptaz', 'DTXCID3013757', '[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate', 'MFCD00416599', 'MMV688991', 'NCGC00090774-01', 'Nitazoxanid', 'Colufase', 'Heliton', 'Nitazoxanidum (INN-Latin)', 'Nitazoxanida (INN-Spanish)', 'Phavic-1', 'NITAZOXANIDE (MART.)', 'NITAZOXANIDE [MART.]', 'NITAZOXANIDE (USP-RS)', 'NITAZOXANIDE [USP-RS]', 'SMR000466367', 'Alinia (TN)', 'AZT + Nitazoxanide', 'CAS-55981-09-4', 'S1627', 'Nitazoxanide (USAN/INN)', 'Nitaxozanid', 'Nitaxozanide', 'Nitrazoxanide', 'Pacovanton', 'Dexidex', 'Kidonax', 'Nitazox', 'Paramix', 'Nitax', 'Toza', 'Nitazoxanide [USAN:INN:BAN]', '2-(Acetyloxy)-N-(5-nitro-2-thiazolyl)benzamide', 'Alinia(TM)', 'o-(N-(5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate', 'Nitazoxanide- Bio-X', 'CPD000466367', 'NITAZOXANIDE [MI]', 'NITAZOXANIDE [INN]', 'NCIMech_000843', 'NITAZOXANIDE [USAN]', 'CHEMBL1401', 'NITAZOXANIDE [VANDF]', 'Oprea1_263587', 'SCHEMBL40981', 'MLS000759492', 'MLS001424074', 'MLS006010127', 'NITAZOXANIDE [WHO-DD]', 'CHEBI:94807', 'NITAZOXANIDE [GREEN BOOK]', 'Nitazoxanide, >=98% (HPLC)', 'NTZ;NSC 697855', 'P01AX11', 'HMS2051L04', 'HMS3393L04', 'HMS3655M11', 'HMS3715F10', 'NITAZOXANIDE [ORANGE BOOK]', 'Pharmakon1600-01503843', 'BCP13918', 'HY-B0217', 'Tox21_111018', 'Tox21_201226', 'BDBM50075050', 'CCG-35851', 'NSC760057', 'AKOS015915393', 'Tox21_111018_1', 'AC-1302', 'DB00507', 'KS-1160', 'NC00246', 'NCGC00090774-02', 'NCGC00090774-03', 'NCGC00090774-04', 'NCGC00090774-05', 'NCGC00258778-01', 'BN164151', 'NCI60_034935', 'FT-0601547', 'N1031', 'Nitrazoxanide 100 microg/mL in Acetonitrile', 'NS00033434', 'SW197626-2', '2-(5-nitrothiazol-2-ylcarbamoyl)phenyl acetate', 'D02486', 'EN300-220095', 'AB00639988-07', 'AB00639988-09', 'AB00639988_10', 'AB00639988_11', '2-(acetyloxy)-N-(5-nitro-2-thiazolyl)-benzamide', 'A830877', 'SR-01000759418', 'Q-201475', 'Q2943789', 'SR-01000759418-9', 'NTZ; 2-(Acetyloxy)-N-(5-nitro-2-thiazolyl)benzamide', 'Salicylamide, N-(5-nitro-2-thiazolyl)- acetate (ester)', 'Salicylamide, N-(5-nitro-2-thiazolyl)-, Acetate(Ester)', 'Z1514087129', 'Nitazoxanide, United States Pharmacopeia (USP) Reference Standard', 'acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester', 'Zox', 'STK395664', 'NTZ; NSC 697855', 'NITAZOXANIDE', 'Nitazoxanide', '55981-09-4']	307.026291	0.9505599999999998	missing	mcebio	pluskal_mce_1D2_P24_id
VJCLAPUACUQZOV-UHFFFAOYSA-N	VJCLAPUACUQZOV	CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1	CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1	1234708-04-3	['1234708-04-3', 'hPGDS-IN-1', 'SAR191801', 'N-(3-(5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl)benzyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide', 'N-({3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide', '2-Pyridin-2-yl-pyrimidine-5-carboxylic acid 3-[5-(1-hydroxy-1-methyl-ethyl)-1,2,4-oxadiazol-3-yl]-benzylamide', 'N-[[3-[5-(1-Hydroxy-1-methylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-(2-pyridinyl)-5-pyrimidinecarboxamide', 'N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide', 'SCHEMBL2493135', 'hPGDS-IN-1?', 'CHEMBL3963991', 'EX-A565', 'VJCLAPUACUQZOV-UHFFFAOYSA-N', 'BDBM250506', 'BCP12499', 'MFCD28963902', 'AKOS026750600', 'CS-5139', 'AC-35870', 'DA-46977', 'HY-12791', 'MS-27240', 'US9469627, 1', 'A920607', 'SAR-191801; SAR 191801;hPGDS-IN-1', '2-(pyridin-2-yl)pyrimidine-5-carboxylic acid 3-[5-(1-hydroxy-1-methylethyl)-1,2,4]oxadiazol-3-yl-benzylamide', 'FT-0700140', 'A14444', '1234708-04-3', 'hPGDS-IN-1', '1234708-04-3']	416.159689	1.82183	both	mcebio	pluskal_mce_1D2_P24_id
PGIVGIFOWOVINL-SFHVURJKSA-N	PGIVGIFOWOVINL	CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1cnc(C#N)cc1	CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1cnc(C#N)cc1	BAY-677	['BAY-677', '2117404-84-7', 'BAY677', '9RWG27AN5N', '5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile', '2-Pyridinecarbonitrile, 5-((4S)-5-acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-4-pyrimidinyl)-', '5-((4S)-5-Acetyl-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidin-4-yl)pyridine-2-carbonitrile', 'UNII-9RWG27AN5N', 'SCHEMBL4179543', 'CHEMBL4520674', 'AKOS034831615', 'NCGC00481106-01', 'AC-31542', 'MS-26791', 'BAY-677, >=98% (HPLC)', 'HY-111457', 'CS-0041052', 'G16183', '5-[(6S)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile', 'BAY 677', 'BAY-677', 'BAY-677', '2117404-84-7']	400.11471	3.561240000000001	both	mcebio	pluskal_mce_1D2_P24_id
UUPZYAHONNHULX-CJBSCAABSA-N	UUPZYAHONNHULX	CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1	1001600-54-9	['1001600-54-9', 'MV1', 'CHEBI:47922', 'methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate', 'CHEMBL2048500', 'methyl (S)-2-((S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)pyrrolidine-2-carboxamido)-3,3-diphenylpropanoate', 'methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate', 'MV1?', 'SCHEMBL21106842', 'BQB60054', 'EX-A4064', 'BDBM50546196', 'AKOS040742188', 'MS-30376', 'HY-113534', 'CS-0062659', 'G16700', 'EN300-22992267', 'Q27120849', 'methyl (2S)-2-{[(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]pyrrolidin-2-yl]formamido}-3,3-diphenylpropanoate', 'MV-1', '1001600-54-9', 'MV1', '1001600-54-9']	576.331171	3.030880000000004	both	mcebio	pluskal_mce_1D2_P24_id
AHJUHHDDCJQACA-UHFFFAOYSA-N	AHJUHHDDCJQACA	COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1	COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1	Encequidar	['Encequidar', '849675-66-7', 'HM-30181', 'HM30181', 'HM-30181-A', 'Pgp inhibitor hm30181ak', 'Encequidar [USAN]', 'HM30181AK', 'K4I4I996O4', 'HM 30181A', '4-Oxo-4H-chromene-2-carboxylic acid (2-(2-4-(2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl)-phenyl-2H-tetrazol-5-yl)-4,5-dimethoxy-phenyl)-amide', 'N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide', '4H-1-Benzopyran-2-carboxamide, N-[2-[2-[4-[2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-2H-tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxo-', 'N-(2-(2-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide', 'N-[2-[2-[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-2H-tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxo-4H-1-benzopyran-2-carboxamide', 'UNII-K4I4I996O4', 'AHJUHHDDCJQACA-UHFFFAOYSA-N', '4H-1-BENZOPYRAN-2-CARBOXAMIDE, N-(2-(2-(4-(2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLINYL)ETHYL)PHENYL)-2H-TETRAZOL-5-YL)-4,5-DIMETHOXYPHENYL)-4-OXO-', 'V5Q', 'ENCEQUIDAR [INN]', 'Encequidar (USAN/INN)', 'HM-30181 free base', 'Encequidar (HM30181)', 'HM30181(Encequidar)?', 'ENCEQUIDAR [WHO-DD]', 'CHEMBL4594298', 'SCHEMBL13822558', 'EX-A3429A', 'GTPL12787', 'DTXSID501100387', 'BCP25240', 'ZIB67566', 'BDBM50567579', 'MFCD25976625', 's3431', 'WHO 10861', 'AKOS025396246', 'CS-6194', 'DB14070', 'HM30181;HM30181A', 'SB18921', 'AC-36564', 'AS-35283', 'HY-13646', 'P-GLYCOPROTEIN INHIBITOR HM30181AK', 'NS00072886', 'D11782', 'Oraxol (encequidar methanesulfonate + paclitaxel)', 'A857803', 'Oratecan (encequidar methanesulfonate + irinotecan)', 'Q27281950', '4-oxo-4H-chromen-2-carboxylic acid [2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenyl}-2H-tetrazol-5-yl)-4,5-dimethoxy-phenyl]-amide', 'N-(2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide', 'N-[2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl}-1,2,3,4-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide', 'HM30181A', '849675-87-2', 'Encequidar (mesylate)', 'HM-30181 mesylate', 'Encequidar mesylate', 'HM30181 mesylate', 'HM30181 mesylate salt', 'HM30181 mesylate (Encequidar mesylate)', 'I089S56002', '4H-1-Benzopyran-2-carboxamide, N-(2-(2-(4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-, methanesulfonate (1:1)', 'ENCEQUIDAR MESYLATE ANHYDROUS', 'UNII-I089S56002', 'HM30181A mesylate', 'SCHEMBL13822611', 'BCP33772', 'EX-A3429', 'HY-13646A', 'AC-36510', 'MS-31431', 'CS-0007532', 'A936774', 'Q27280194', 'HM-30181 mesylate;HM30181 mesylate;HM 30181 mesylate; HM30181A mesylate', '4-oxo-4H-chromene-2-carboxylic acid [2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenyl}-2H-tetrazol-5-yl)-4,5-dimethoxy-phenyl]-amide methanesulfonate', 'N-(2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide methanesulfonic acid salt', 'N-[2-(2-{4-[2-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]phenyl}-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxo-4H-chromene-2-carboxamide methanesulfonate (1:1)', 'N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide;methanesulfonic acid', 'HM30181 (mesylate); HM30181A (mesylate)', 'Encequidar', 'Encequidar (mesylate)', '849675-87-2']	688.264547	2.775550000000001	both	mcebio	pluskal_mce_1D2_P24_id
GFEIWXNLDKUWIK-UHFFFAOYSA-N	GFEIWXNLDKUWIK	COc1cc(-c2ccc(NC(=O)c3c(F)cncc3)cc2)c(OC)cc1	COc1cc(-c2ccc(NC(=O)c3c(F)cncc3)cc2)c(OC)cc1	Synta66	"['Synta66', '835904-51-3', 'Synta-66', 'CHEMBL3403742', 'SCHEMBL1829334', 'Synta66, >=98% (HPLC)', 'BDBM50549365', 'AKOS037643528', 'NCGC00402338-02', 'AS-16786', 'HY-111325', 'CS-0034949', 'G15997', 'N-[4-(2,5-dimethoxyphenyl)phenyl]-3-fluoropyridine-4-carboxamide', ""(N-(2',5'-dimethoxy[1,1'-biphenyl]-4-yl)-3-fluoro-4-pyridinecarboxamide)"", ""4-Pyridinecarboxamide, N-(2',5'-dimethoxy[1,1'-biphenyl]-4-yl)-3-fluoro-"", ""N-{2',5'-DIMETHOXY-[1,1'-BIPHENYL]-4-YL}-3-FLUOROPYRIDINE-4-CARBOXAMIDE"", 'Synta66', 'Synta66', '835904-51-3']"	352.122321	2.41704	positive	mcebio	pluskal_mce_1D2_P24_id
YUUAYBAIHCDHHD-UHFFFAOYSA-N	YUUAYBAIHCDHHD	COC(=O)CCC(=O)CN	COC(=O)CCC(=O)CN	Methyl aminolevulinate	['Methyl aminolevulinate', 'Metvix', '33320-16-0', 'methyl 5-amino-4-oxopentanoate', 'Aminolevulinic acid methyl ester', 'methyl 5-aminolevulinate', '5-Aminolevulinic acid methyl ester', 'methyl aminolaevulinate', 'methyl delta-aminolevulinate', 'Methylaminolevulinate', 'Pentanoic acid, 5-amino-4-oxo-, methyl ester', '585NM85KYM', 'CHEBI:724125', 'D-Aminolevulinicacidmethylesterhydrochloride', 'MAOP cpd', 'NCGC00018251-03', 'UNII-585NM85KYM', 'Levulinic acid, 5-amino-, methyl ester', 'methyl5-amino-4-oxopentanoate', 'methyl-aminolevulinate', 'Methyl-5-aminolevulinate', 'SCHEMBL8521', '5-Aminolavulinsauremethylester', 'CHEMBL1096562', 'DTXSID3048570', 'YUUAYBAIHCDHHD-UHFFFAOYSA-N', 'METHYL AMINOLEVULINATE [MI]', 'HY-A0169', 'METHYL AMINOLEVULINATE [VANDF]', 'AKOS006220489', 'DB00992', 'METHYL AMINOLEVULINATE [WHO-DD]', 'NCGC00018251-01', 'NCGC00018251-02', 'NCGC00018251-04', 'NCGC00018251-05', '5-amino-4-oxo-pentanoic acid methyl ester', 'CS-0017508', 'FT-0760150', 'NS00003987', 'D08204', 'EN300-245968', 'Q619603', 'DA-06782', '79416-27-6', 'Methyl aminolevulinate (hydrochloride)', 'Methyl 5-amino-4-oxopentanoate hydrochloride', '5-AMINOLEVULINIC ACID METHYL ESTER HYDROCHLORIDE', 'Methyl aminolevulinate hydrochloride', 'Metvixia', 'Methyl 5-Aminolevulinate Hydrochloride', 'Methyl aminolevulinate HCl', 'MFCD00012868', 'P-1202', 'Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride', '79416-27-6 (HCl salt)', '5-Aminolevulinic acid methyl ester, HCl', 'Methyl aminolevulinate hydrochloride [USAN]', 'MLS000028575', 'DTXSID4045630', 'methyl 5-amino-4-oxo-pentanoate hydrochloride', '7S73606O1A', 'SMR000058997', 'LS-187769', 'Metvix PDT', 'CHEBI:60641', 'Methyl aminolevulinate hydrochloride (USAN)', 'UNII-7S73606O1A', 'Metvixia (TN)', 'EINECS 279-151-1', '3-Aminoacetylpropionic Acid Methyl Ester Hydrochloride', 'Opera_ID_978', 'P 1212', 'SCHEMBL1177591', 'CHEMBL1201093', 'DTXCID2025630', 'HY-A0169A', 'BCP08124', 'Tox21_110849', 's5372', 'Methyl o-aminolevulinate hydrochloride', 'AKOS015845944', 'AC-5302', 'CCG-266438', 'CS-W009212', 'METHYL AMINOLEVULINATE HCL [INCI]', 'METHYLAMINOLEVULINATE HYDROCHLORIDE', 'AS-20128', 'SY023721', 'CAS-79416-27-6', 'DB-056363', 'METHYL 5-AMINO-4-OXOPENTANOATE HCL', 'FT-0620022', 'methyl 5-amino-4-oxopentanoate;hydrochloride', 'METHYL-5-AMINOLEVULINATE HYDROCHLORIDE', 'Aminolevulinic acid methyl ester Hydrochloride', 'A-6150', 'D04988', 'EN300-325190', 'METHYL AMINOLEVULINATE HYDROCHLORIDE [MI]', 'delta-aminolevulinic acid methyl ester hydrochloride', 'METHYL AMINOLEVULINATE HYDROCHLORIDE [MART.]', 'METHYL AMINOLEVULINATE HYDROCHLORIDE [WHO-DD]', '5-amino-4-oxopentanoic acid methyl ester hydrochloride', '5-Amino-4-oxovaleric Acid Methyl Ester Hydrochloride', 'Q27128288', 'METHYL AMINOLEVULINATE HYDROCHLORIDE [ORANGE BOOK]', 'Methyl delta-aminolevulinate hydrochloride, >=98% (TLC)', 'Z3015912776', '5-amino-4-oxo-pentanoic acid methyl ester hydrochloride salt', 'Methyl aminolevulinate', 'Methyl aminolevulinate (hydrochloride)', '79416-27-6']	145.073893	-0.5326000000000002	positive	mcebio	pluskal_mce_1D2_P24_id
ZZSJOLDICPVVAV-YBFXNURJSA-N	ZZSJOLDICPVVAV	O=C(NN=Cc1c(O)ccc2ccccc12)c1ccccc1O	O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O	HNASH	"['HNASH', '1099592-35-4', '54009-54-0', ""(e)-2-hydroxy-n'-((2-hydroxynaphthalen-1-yl)methylene)benzohydrazide"", '(E/Z)-NSAH', 'NSAH', '2-Hydroxy-1-naphthalaldehyde salicyloylhydrazone', 'CHEMBL4067105', '2-hydroxy-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide', '2-Hydroxy-1-naphthaldehyde salicyloylhydrazone', ""2-hydroxy-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide"", 'starbld0002069', ""2-hydroxy-n'-((2-hydroxynaphthalen-1-yl)methylene)benzohydrazide"", 'ZZSJOLDICPVVAV-YBFXNURJSA-N', 'EX-A7545', 'BDBM50247408', 'STK236025', 'AKOS000981521', 'HY-114503A', 'MS-24430', 'HY-114503', 'CS-0063330', 'CS-0781973', 'SR-01000203650', 'SR-01000203650-1', 'BRD-K05576192-001-01-5', ""2-Hydroxy-N'-[(E)-(3-hydroxy-2-naphthyl)methylene]benzohydrazide"", ""2-Hydroxy-N'-[(E)-(2-hydroxy-1-naphthyl)methylidene]benzohydrazide #"", 'Benzoic acid, 2-hydroxy-, ((2-hydroxy-1-naphthalenyl)methylene)hydrazide', ""2-hydroxy-N'-[(2-hydroxy-1-naphthyl)methylene]benzohydrazide"", 'HNASH', 'NSAH', '1099592-35-4']"	306.100442	1.5522399999999998	both	mcebio	pluskal_mce_1D3_A1_id
SECKRCOLJRRGGV-UHFFFAOYSA-N	SECKRCOLJRRGGV	CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12	CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12	224785-91-5	['224785-91-5', 'Vardenafil (hydrochloride)', 'Vardenafil hydrochloride', 'Vardenafil HCL', 'Vardenafil hydrochloride [USAN]', 'VARDENAFIL MONOHYDROCHLORIDE', 'Vardenafil, Hydrochloride Salt', 'IF61NL91H3', 'vardenafil hydrochloride anhydrous', 'BAY 38-9456', 'Nuviva', '224789-15-5', '2-(2-ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one hydrochloride', 'CHEMBL1339', '2-(2-Ethoxy-5-(4-ethyl-piperazine-1-sulfonyl)-phenyl)-5-methyl-7-propyl-3H-imidazo(5,1-f)(1,2,4)triazin-4-one, hydrochloride', '2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one;hydrochloride', 'Piperazine, 1-((3-(1,4-dihydro-5-methyl-4-oxo-7-propylimidazo(5,1-f)(1,2,4)triazin-2-yl)-4-ethoxyphenyl)sulfonyl)-4-ethyl-, monohydrochloride', 'C23H33ClN6O4S', 'UNII-IF61NL91H3', 'Vardenafil Hydrochloride Salt', 'MLS006011996', 'SCHEMBL973820', 'Vardenafil hydrochloride (USP)', 'HY-B0442A', 'DTXSID30945152', 'Pharmakon1600-01505374', 'BCP21908', 'MFCD07369690', 'NSC759103', 's5957', 'AKOS025312515', 'AKOS032400217', 'CCG-213406', 'AC-30725', 'AS-12621', 'SMR004703549', 'FT-0675781', 'D09989', 'F85016', 'VARDENAFIL HYDROCHLORIDE ANHYDROUS [MI]', 'A919955', 'J-014731', 'Vardenafil hydrochloride trihydrate, >=98% (HPLC)', 'Q27280699', 'Vardenafil for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Vardenafil hydrochloride trihydrate, European Pharmacopoeia (EP) Reference Standard', 'Vardenafil hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2-(2-ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-onehydrochloride', '2-[2-ethoxy-5-(4-ethyl-piperazine-1-sulphonyl)-phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one hydrochloride', '2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one trihydrate hydrochloride;Vardenafil', '2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;hydrochloride', '2-[2-Ethoxy-5-(4-ethylpiperazine-1-sulfonyl)phenyl]-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one--hydrogen chloride (1/1)', '2-[2ethoxy-5-(4-ethyl-piperazine-1-sulphonyl)-phenyl]-5-methyl-7-propyl-3h-imidazo[5,1-f][1,2,4]triazin-4-one hydrochloride', 'Vardenafil, Hydrochloride Salt is known as a phosphodiesterase type 5 (PDE 5) enzyme inhibitor.', '224785-91-5', 'Vardenafil (hydrochloride)', '224785-91-5']	488.220575	1.6962400000000002	both	mcebio	pluskal_mce_1D3_A1_id
XESARGFCSKSFID-FLLFQEBCSA-N	XESARGFCSKSFID	NC(=O)c1n[nH]c(C2OC(CO)C(O)C2O)c1O	NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O	30868-30-5	['30868-30-5', 'Pyrazofurin', 'Pirazofurin', 'Pyrazomycin', 'Pirazofurin [INN]', 'Pirazofurina', 'Pirazofurine', 'Pirazofurinum', 'Pyrazofurin [USAN]', 'Compound 47599', 'Antibiotic A 23813', 'CHEBI:90284', '4-Hydroxy-3-beta-D-ribofuranosylpyrazole-5-carboxamide', '3-beta-D-Ribofuranosyl-4-hydroxypyrazole-5-carboxamide', '4-Hydroxy-3-beta-D-ribofuranosyl-1H-pyrazole-5-carboxamide', '4B15044GQZ', 'Pirazofurin (INN)', 'NSC 143095', 'Pyrazofurin (USAN)', 'NSC-143095', '4-HYDROXY-3-BETA-D-RIBOFURANOSYL-1H-PYRAZOLE-5-CARBOXAMIDE MONOHYDRATE', 'Pirazofurine [INN-French]', 'Pirazofurinum [INN-Latin]', 'Pirazofurina [INN-Spanish]', '3-((2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-hydroxy-1H-pyrazole-5-carboxamide', '5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1H-pyrazole-3-carboxamide', 'PZF', 'UNII-4B15044GQZ', 'beta-Pyrazomycin', '3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-1H-pyrazole-5-carboxamide', 'SCHEMBL4860', '4-Hydroxy-3-.beta.-D-ribofuranosyl-1H-pyrazole-5-carboxamide', 'CHEMBL2105330', 'SCHEMBL21379808', 'DTXSID901028098', '1H-PYRAZOLE-5-CARBOXAMIDE, 4-HYDROXY-3-beta-D-RIBOFURANOSYL-', 'BDBM50459997', 'MS-23649', 'HY-122502', 'CS-0085864', 'C22195', 'D05658', 'Q6076735', '4-hydroxy-3-beta-D-ribofuranosylpyrazole- 5-carboxamide', '3-(beta-D-ribofuranosyl)-4-hydroxypyrazole-5-carboxamide', '4-hydroxy-3-(beta-D-ribofuranosyl)-1H-pyrazole-5-carboxamide', '(1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-D-ribitol', '3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1H-pyrazole-5-carboxamide', '5-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-4-hydroxy-5H-pyrazole-3-carboxylic acid, amide', '30868-30-5', 'Pyrazofurin', '30868-30-5']	259.080435	-3.2036299999999995	both	mcebio	pluskal_mce_1D3_A1_id
LHFKHAVGGJJQFF-UEOYEZOQSA-N	LHFKHAVGGJJQFF	CC=CC=CC=CCCC=CC(=O)NCC(C)(C)O	C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O	Hydroxy-alpha-sanshool	['Hydroxy-alpha-sanshool', '83883-10-7', '(2E,6Z,8E,10E)-N-(2-HYDROXY-2-METHYLPROPYL)DODECA-2,6,8,10-TETRAENAMIDE', 'C16H25NO2', 'CHEMBL1084610', '2E6Z8E10E-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide', 'SCHEMBL1031361', 'DTXSID20700212', 'CHEBI:172306', 'AMY36414', 'HY-N6825', 'BDBM50318477', 'NSC795966', 'AKOS016001468', 'NSC-795966', 'AC-34644', 'MS-23715', 'CS-0100239', 'E80694', 'A905630', 'Hydroxy-|A-sanshool', 'Hydroxy-?a-?sanshool', 'Hydroxy-α-sanshool', 'Hydroxy-alpha-sanshool', 'Hydroxy-α-sanshool', '83883-10-7']	263.188529	2.898400000000001	missing	mcebio	pluskal_mce_1D3_A1_id
UNIDAFCQFPGYJJ-UHFFFAOYSA-N	UNIDAFCQFPGYJJ	NC(C(=O)O)c1c(Cl)ccc(O)c1	NC(C(=O)O)c1c(Cl)ccc(O)c1	CHPG	['CHPG', '170846-74-9', '2-chloro-5-hydroxyphenylglycine', '2-amino-2-(2-chloro-5-hydroxyphenyl)acetic acid', '(RS)-2-Chloro-5-hydroxyphenylglycine', 'chlorohydroxyphenylglycine', 'LSA5YS5PNZ', 'CHEMBL345498', 'alpha-Amino-2-chloro-5-hydroxybenzeneacetic acid', 'CHPG cpd', 'UNII-LSA5YS5PNZ', 'C8H8NO3Cl', '(R,S)-CHPG', 'GTPL1417', 'SCHEMBL12648575', 'EX-A8025E', 'DTXSID60394614', 'HMS3267C14', 'HMS3412C15', 'HMS3676C15', 'VGA84674', 'BDBM50084142', 'HB0033', 'MFCD01321059', 'AKOS024074063', 'CHPG, >=98% (HPLC), white solid', 'MS-23090', 'HY-101364', 'a-Amino-2-chloro-5-hydroxybenzeneacetic acid', 'CS-0021223', '(RS)?-?2-?Chloro-?5-?hydroxyphenylglycine', 'Amino-(2-chloro-5-hydroxy-phenyl)-acetic acid', 'G12982', 'L000183', 'SR-01000597473', 'J-010655', 'SR-01000597473-1', 'Benzeneacetic acid, alpha-amino-2-chloro-5-hydroxyl-', 'Q15410878', '(R,S)-2-Amino-2-(2-chloro-5-hydroxyphenyl)acetic acid', '.ALPHA.-AMINO-2-CHLORO-5-HYDROXYBENZENEACETIC ACID', 'BENZENEACETIC ACID, .ALPHA.-AMINO-2-CHLORO-5-HYDROXY-', '(R)-2-(2-Chloro-5-hydroxyphenyl)glycine', 'CHPG', 'CHPG', '170846-74-9']	201.019271	0.6128800000000003	missing	mcebio	pluskal_mce_1D3_A1_id
ASXVEBPEZMSPHB-PKHIMPSTSA-N	ASXVEBPEZMSPHB	CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF	CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF	197855-65-5	['197855-65-5', 'Z-FA-FMK', 'Z-Phe-DL-Ala-fluoromethylketone', 'benzyl N-[(2S)-1-[(4-fluoro-3-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate', 'Z-Fa-fmk, (DL-a)-', 'Benzyloxycarbonyl-Phe-DL-Ala-fluoromethylketone', 'MDL-201053, (DL-alanine)-', '34O3P3306Z', 'Carbamic acid, N-[(1S)-2-[(3-fluoro-1-methyl-2-oxopropyl)amino]-2-oxo-1-(phenylmethyl)ethyl]-, phenylmethyl ester', 'Benzyl ((2S)-1-((4-fluoro-3-oxobutan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate', 'Zfa-fmk', 'MDL 201053', 'benzyl N-[(1S)-1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl]carbamate', 'Carbamic acid, (2-((3-fluoro-1-methyl-2-oxopropyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-, phenylmethyl ester, (1(S))-', 'Carbamic acid, N-((1S)-2-((3-fluoro-1-methyl-2-oxopropyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-, phenylmethyl ester', 'Mdl-201053', 'C21H23FN2O4', 'CHEMBL54797', 'SCHEMBL7301289', '(DL-alanine)-mdl-201053', 'UNII-34O3P3306Z', 'GTPL11257', 'HY-P0109A', 'BDBM513050', 'DTXSID701336087', 'acs.jmedchem.1c00409_ST.646', 'BCP10542', 'EX-A2188', 'MDL201053', 'AKOS027383032', 'CCG-268480', 'NCGC00386330-01', 'AC-36500', 'AS-74987', 'CS-0059074', 'S7391', 'SW219108-1', 'C73763', 'Q27256374', 'benzyl (2S)-1-(4-fluoro-3-oxobutan-2-ylamino)-1-oxo-3-phenylpropan-2-ylcarbamate', 'MFCD02684535', 'MDL-201000', '(1S)-Z-FA-FMK', '197855-65-5', 'Z-FA-FMK', '197855-65-5']	386.164185	2.45798	both	mcebio	pluskal_mce_1D3_A1_id
CYVDGZYJHHYIIU-GXHLCREISA-N	CYVDGZYJHHYIIU	CC(=NNc1c(Cl)cc(Cl)cc1Cl)c1c(O)ccc(Cl)c1	C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1c(O)ccc(Cl)c1	Mitochondrial Fusion Promoter M1	['Mitochondrial Fusion Promoter M1', '219315-22-7', '(E)-4-Chloro-2-(1-(2-(2,4,6-trichlorophenyl)hydrazono)ethyl)phenol', '4-chloro-2-[(Z)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol', 'SCHEMBL17329290', 'AKOS037648102', 'AS-9784', 'E74308', '4-chloro-2-[(1Z)-1-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]ethyl]phenol', '4-Chloro-2-(1-(2-(2,4,6-trichlorophenyl)hydrazono)ethyl)phenol', 'Mitochondrial Fusion Promoter M1', 'Mitochondrial fusion promoter M1', '219315-22-7']	361.954724	4.944170000000002	negative	mcebio	pluskal_mce_1D3_A1_id
OYMNPJXKQVTQTR-UHFFFAOYSA-N	OYMNPJXKQVTQTR	FC(F)(F)c1cccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)c1	FC(F)(F)c1cccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)c1	256414-75-2	['256414-75-2', 'SEW2871', 'SEW 2871', '5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole', 'SEW-2871', '5-(4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole', '5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole', 'CHEMBL224720', 'SEW?2871', 'MFCD00096600', 'OYMNPJXKQVTQTR-UHFFFAOYSA-N', 'SCHEMBL436150', 'GTPL2926', 'CHEBI:92283', 'DTXSID80399085', 'HMS3268H16', 'HMS3413C06', 'HMS3649L06', 'HMS3677C06', 'EX-A3139', 'BDBM50158345', 'AKOS015853139', 'CS-W009663', 'HY-W008947', '5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]- 1,2,4-oxadiazole', 'NCGC00092356-01', 'NCGC00092356-02', '5-[4-PHENYL-5-(TRIFLUOROMETHYL)THIEN-2-YL]-3-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOLE', 'AS-74318', 'SEW2871, >=98% (HPLC), solid', 'DB-006928', 'SR-01000695417', 'J-016085', 'SR-01000695417-1', 'SR-01000695417-2', 'BRD-K15601958-001-01-3', 'BRD-K15601958-001-02-1', 'Q27088784', 'JEX', 'FT-0602670', '5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl) phenyl]-1,2,4-oxadiazole', '5-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]1,2,4-oxadiazole', 'SEW\u200b2871', '256414-75-2', 'SEW\u200b2871', '256414-75-2']	440.041803	5.920220000000004	missing	mcebio	pluskal_mce_1D3_A1_id
SIBDJDZVNXVLEX-QGZVFWFLSA-N	SIBDJDZVNXVLEX	CC(NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1	C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1	TTP-8307	['TTP-8307', '950225-08-8', 'SCHEMBL5423213', 'CHEMBL1163676', 'SCHEMBL10030381', 'GLXC-27089', 'AKOS040740468', 'MS-27817', 'HY-124806', 'CS-0087767', 'G17504', '(R)-N-(1-(4-fluorophenyl)ethyl)-3-(2-(isoquinolin-3-yl)-1H-imidazol-5-yl)benzamide', 'N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide', 'TTP-8307', 'TTP-8307', '950225-08-8']	436.16994	4.624120000000003	both	mcebio	pluskal_mce_1D3_A1_id
FVFSMBDVZVUETN-BQAOMNQWSA-N	FVFSMBDVZVUETN	CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC56CC46CCC23C)O1	CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1	Astragaloside III	['Astragaloside III', '84687-42-3', 'UNII-WVP53009FC', 'WVP53009FC', 'Astragaloside III (constituent of astragalus) [DSC]', 'CHEBI:2897', 'DTXSID40331663', 'beta-D-Xylopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl 2-o-beta-D-glucopyranosyl-', '(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '(3beta,6alpha,9beta,16beta,20R,24S)-6,16,25-trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-xylopyranoside', 'Astragaloside-III', 'DTXCID90282757', 'HY-N0434', 'AKOS030526183', 'CS-3713', 'NCGC00390259-01', '1ST169061', 'Astragaloside III (constituent of astragalus)', 'C08924', 'Q27105868', '(2S,3R,4S,5S,6R)-2-(((2S,3R,4S,5R)-2-(((2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-4,7-dihydroxy-3-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-9-yl)oxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '.BETA.-D-XYLOPYRANOSIDE, (3.BETA.,6.ALPHA.,16.BETA.,20R,24S)-20,24-EPOXY-6,16,25-TRIHYDROXY-9,19-CYCLOLANOSTAN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-', 'MFCD28978172', 'Astragaloside III', 'Astragaloside III', '84687-42-3']	784.460907	0.7241000000000037	both	mcebio	pluskal_mce_1D3_A1_id
LFWHFZJPXXOYNR-MFOYZWKCSA-N	LFWHFZJPXXOYNR	CSc1ccc(C=C2C(C)=C(CC(=O)O)c3c2ccc(F)c3)cc1	CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3c2ccc(F)c3)cc1	Sulindac sulfide	['Sulindac sulfide', '49627-27-2', 'Sulindac sulfide, (Z)-', '32004-67-4', 'Z-sulindac sulfide', '6UVA8S2DEY', 'Sulindac sulphide, (z)-', 'CHEMBL18797', 'DTXSID0049078', 'CHEBI:75408', 'cis-Sulindac sulfide', '2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid', 'NCGC00161601-01', '1H-Indene-3-aceticacid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-, (1Z)-', 'DTXCID0029004', '(Z)-Sulindac sulfide', 'MFCD00869764', 'Sulindac sulphide', '(Z)-2-(3-(4-(methylthio)benzylidene)-6-fluoro-2-methyl-3H-inden-1-yl)acetic acid', '(Z)-2-(5-fluoro-2-methyl-1-(4-(methylthio)benzylidene)-1H-inden-3-yl)acetic acid', '{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfanyl)benzylidene]-1H-inden-3-yl}acetic acid', '2-[(3z)-6-Fluoranyl-2-Methyl-3-[(4-Methylsulfanylphenyl)methylidene]inden-1-Yl]ethanoic Acid', 'CAS-49627-27-2', 'UNII-6UVA8S2DEY', '(Z)-5-Fluoro-2-methyl-1-[p-(methylthio)benzylidene]indene-3-acetic acid', '5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenyl acetic acid', 'Sulindac Sulphane', 'EINECS 256-403-9', 'UPCMLD-DP020', 'SCHEMBL2586650', 'UPCMLD-DP020:001', 'CHEBI:95256', 'cid_5352624', '1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-', 'HY-B1786', 'SFI', 'Tox21_113636', 'BDBM50110164', 'NSC747692', 'AKOS015965586', 'Tox21_113636_1', 'CCG-208108', 'NSC-747692', '(Z)-5-Fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-1H-indene-3-acetic acid', '1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-, (Z)-', 'NCGC00161601-02', 'AC-20512', 'SULINDAC IMPURITY C [EP IMPURITY]', 'Sulindac Sulfide - CAS 32004-67-4', 'Sulindac sulfide, >=98% (HPLC), solid', 'UNM-0000306137', 'CS-0013817', 'C90603', 'SR-01000944868', 'SR-01000944868-1', 'BRD-K76525302-001-01-3', 'Q27145288', '(Z)-5-fluoro-2-methyl-1-(4-methylthiobenzylidene) inden-3-ylacetic acid', '(Z)-5-fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-ylacetic acid', '(Z)-5-fluoro-2-methyl-1-(4-methythiobenzylidene)-3-indenylacetic acid', 'Z-5-Fluoro-2-methyl-1-[p-(methylthio)benzylidene]indene-3-acetic acid', '(Z)-5-fluoro-2-methyl-1-[[4-(methylthio)-phenyl]methylene]-1H-indene-3-acetic acid', '[6-Fluoro-2-methyl-3-(4-methylsulfanyl-benzylidene)-3H-inden-1-yl]-acetic acid', '2-(3-(4-(methylthio)benzylidene)-6-fluoro-2-methyl-3H-inden-1-yl)acetic acid', '(Z)-2-{5-Fluoro-2-methyl-1-[4-(methylthio)benzylidene]-1H-inden-3-yl}acetic acid; Sulindac Sulphane; Sulindac Sulfide; Sulindac Related Compound C; Sulindac Impurity C', '{6-Fluoro-2-methyl-3-[1-(4-methylsulfanyl-phenyl)-meth-(E)-ylidene]-3H-inden-1-yl}-acetic acid', '{6-Fluoro-2-methyl-3-[1-[4-(methyl-lambda*4*-sulfanyl)-phenyl]-meth-(E)-ylidene]-3H-inden-1-yl}-acetic acid', '1H-INDENE-3-ACETIC ACID, 5-FLUORO-2-METHYL-1-((4-(METHYLTHIO)PHENYL)METHYLENE)-, (1Z)-', '5-Fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-yl acetic acid', 'Sulindac sulfide', 'Sulindac sulfide', '49627-27-2']	340.093329	5.077860000000004	missing	mcebio	pluskal_mce_1D3_A2_id
AABFWJDLCCDJJN-UHFFFAOYSA-N	AABFWJDLCCDJJN	COc1cc2c(cc1)[nH]c1c2ccnc1-c1cccc2ccccc12	COc1cc2c(cc1)[nH]c1c2ccnc1-c1cccc2ccccc12	1253491-42-7	['1253491-42-7', 'SP-141', 'SP 141', 'SP141', '6-methoxy-1-naphthalen-1-yl-9H-pyrido[3,4-b]indole', '6-methoxy-1-(naphthalen-1-yl)-9H-pyrido[3,4-b]indole', 'SCHEMBL2761306', '6-Methoxy-1-(1-naphthalenyl)-9H-pyrido[3,4-b]indole', 'CHEMBL4303369', 'EX-A3633', 'AKOS025147349', 'AT26057', 'NCGC00387481-01', 'AS-84173', 'HY-110182', 'CS-0033046', 'A935307', 'Z2313526635', '1253491-42-7', 'SP-141', '1253491-42-7']	324.126263	3.4172100000000016	positive	mcebio	pluskal_mce_1D3_A2_id
UKFXDFUAPNAMPJ-UHFFFAOYSA-N	UKFXDFUAPNAMPJ	CCC(C(=O)O)C(=O)O	CCC(C(=O)O)C(=O)O	ETHYLMALONIC ACID	['ETHYLMALONIC ACID', '601-75-2', '2-Ethylmalonic acid', 'Propanedioic acid, ethyl-', '2-ethylpropanedioic acid', 'ethylmalonate', '1,1-Propanedicarboxylic acid', 'Malonic acid, ethyl-', 'alpha-Carboxybutyric acid', 'ethyl-Malonic acid', 'ethylpropanedioic acid', '2-ethyl-propanedioic acid', '.alpha.-Carboxybutyric acid', '432NF49DFG', 'CHEBI:741548', 'MFCD00002668', 'NSC-96615', 'ETHYLMALONICACID', 'UNII-432NF49DFG', 'a-Carboxybutyrate', 'EINECS 210-007-2', 'alpha-Carboxybutyrate', 'NSC 96615', 'a-Carboxybutyric acid', '2-ethyl-malonic acid', '2-Ethylmalonic acid #', '1,1-Propanedicarboxylate', 'Ethylmalonic acid, 97%', 'bmse000578', 'SCHEMBL107241', 'CHEMBL1160009', 'DTXSID00208842', 'NSC96615', 'AC1600', 'BBL019763', 'LMFA01170105', 'STL146459', 'AKOS005720903', 'DS-5107', 'HY-34740', 'SY049007', 'DB-053546', 'Ethylmalonic acid, purum, >=97.0% (T)', 'CS-0022369', 'E0137', 'NS00015082', 'J-521354', 'Q27225785', 'InChI=1/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9', 'ethyl malonic acid', 'FT-0626351', 'ETHYLMALONIC ACID', 'Ethylmalonic acid', '601-75-2']	132.042259	0.1817999999999998	negative	mcebio	pluskal_mce_1D3_A2_id
GBLBJPZSROAGMF-SIYOEGHHSA-N	GBLBJPZSROAGMF	COC1(C(=O)NC(C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1	COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1	Pralsetinib	['Pralsetinib', 'BLU-667', '2097132-94-8', 'trans-Pralsetinib', 'Pralsetinib free base', 'Gavreto', 'Blu667', 'Pralsetinib [INN]', 'Pralsetinib [USAN]', 'BLU123244', 'BLU-667 (Pralsetinib)', '1WPE73O1WV', 'N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide', 'CHEMBL5171764', 'X581238', '2097132-94-8 (free base)', 'BLU-123244', '2097132-93-7', 'X-581238', '(cis)-N-((S)-1-(6-(4-Fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-1-methoxy-4-(4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-yl)cyclohexanecarboxamide', 'cis-N-((S)-1-(6-(4-Fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-1-methoxy-4-(4-methyl-6-((5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-2-yl)cyclohexanecarboxamide', 'cis-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', 'Cyclohexanecarboxamide, N-((1S)-1-(6-(4-fluoro-1H-pyrazol-1-yl)-3-pyridinyl)ethyl)-1-methoxy-4-(4-methyl-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyrimidinyl)-, cis-', ':pralsetinib', 'cyclohexanecarboxamide, N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]-, cis-', 'Q4J', 'Blu667Blu667', 'cis-BLU-667', 'Pralsetinib (USAN/INN)', 'Pralsetinib [USAN:INN]', 'UNII-1WPE73O1WV', 'PRALSETINIB [WHO-DD]', 'CHEMBL4582651', 'SCHEMBL18789228', 'SCHEMBL18789229', 'SCHEMBL18806610', 'SCHEMBL24492860', 'GTPL10033', 'BDBM435009', 'BDBM435010', 'DTXSID901336540', ':PRALSETINIB [ORANGE BOOK]', 'AMY16875', 'EX-A1944', 'EX-A3347', 'N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', 'BDBM50601766', 'NSC811429', 's8716', 'US10584114, Compound 129', 'US10584114, Compound 130', 'WHO 11004', 'AKOS037648884', 'HY-112301A', 'NSC-811429', 'RG 6396', 'AC-35657', 'BS-15942', 'HY-112301', 'CS-0043448', 'CS-0044766', 'D11712', 'G16524', 'EN300-24493835', '(1r,4r)-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', '(1s,4R)-N-((S)-1-(6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-1-methoxy-4-(4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-yl)cyclohexanecarboxamide', 'trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', 'trans-BLU-667', 'Pralsetinib', 'trans-Pralsetinib', '2097132-93-7']	533.266299	3.030070000000001	both	mcebio	pluskal_mce_1D3_A2_id
XMRPGKVKISIQBV-BJMCWZGWSA-N	XMRPGKVKISIQBV	CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	566-65-4	['566-65-4', '5a-Pregnane-3,20-dione', '5alpha-Pregnane-3,20-dione', '3,20-Allopregnanedione', '5-alpha-Dihydroprogesterone', '5alpha-Dihydroprogesterone', '3,20-Dioxo-5alpha-pregnane', 'allopregnandione', '5alpha-Pregnan-3,20-dione', 'Allopregnan-3,20-dione', '5.alpha.-Dihydroprogesterone', 'NSC 18319', 'Pregnane-3,20-dione', '3,20-Dioxo-5.alpha.-pregnane', '5.alpha.-Pregnane-3,20-dione', '98G4S1OH0Z', 'CHEMBL407717', '(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one', 'CHEBI:28952', '5alpha-Pregnane-3,20-dione (allo)', 'NSC-18319', 'Pregnane-3,20-dione, (5.alpha.)-', '5.beta.-Pregnane-3,20-dione', 'Pregnane-3,20-dione, (5a)-', 'Pregnane-3,20-dione, (5alpha)-', 'EINECS 209-297-3', 'Allopregnane-3,20-dione', '(5?)-Pregnane-3,20-dione', '5.alpha.-Pregnan-3,20-dione', '(5alpha)-pregnane-3,20-dione', 'BRN 2058506', 'UNII-98G4S1OH0Z', '(5.alpha.)-Pregnane-3,20-dione', '5A-pregnane-3-20-dione-allo', 'allo-pregnandione', 'MFCD00067132', '5Alpha-Pregnandione', 'Allodihydroprogeserone', '5a-Dihydroprogesterone', '5?-dihydroprogesterone', '5a-Pregnan-3,20-dione', '5b-pregnane-3,20-dione', 'bmse000490', '3,20-Dioxo-5a-pregnane', '5 a-pregnane-3 20-dione', '5 a-pregnane-3,20-dione', 'BIDD:PXR0089', 'SCHEMBL37778', '4-07-00-02199 (Beilstein Handbook Reference)', '5alpha-Pregnane 3,20-dione', 'Pregnane-3, (5.alpha.)-', '(5a)-Pregnane-3,20-dione', '5alpha-pregnan-3,20 -dione', 'DTXSID301017277', '5alpha-pregnane-3,20-dione(allo)', 'NSC18319', 'BDBM50375561', 'LMST02030170', 's3206', 'Pregnane-3,20-dione, 5alpha-allo-', '3,20-ALLOPREGNANEDIONE [MI]', 'AKOS015895181', 'CS-W006492', 'HY-W006492', 'AS-15992', 'PD099522', 'A8107', 'P2423', 'WLN: L E5 B666 OVTJ A1 E1 FV1', '5f inverted question mark-Pregnane-3,20-dione', 'C03681', 'Q28487660', '5alpha-Pregnane-3,20-dione (allo), progesterone metabolite', '4C28DCDC-9872-4488-85F5-6D25C01E9A45', '(5S,8R,9S,10S,13S,14S,17S)-17-Acetyl-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-one', '5-alpha-Pregnane-3,20-dione', '5-pregnane-3,20-dione', '5-Alpha-Dihydro Progesterone', '(5)-pregnane-3,20-dione', '(5|A)-Pregnane-3,20-dione', '566-65-4', '5a-Pregnane-3,20-dione', '566-65-4']	316.24023	4.803400000000004	missing	mcebio	pluskal_mce_1D3_A2_id
LNTHITQWFMADLM-UHFFFAOYSA-N	LNTHITQWFMADLM	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c(O)c(O)c1	Gallic acid	['Gallic acid', '3,4,5-Trihydroxybenzoic acid', '149-91-7', 'gallate', 'Benzoic acid, 3,4,5-trihydroxy-', 'Gallic acid, tech.', 'Kyselina gallova', 'Pyrogallol-5-carboxylic acid', 'GALOP', 'HSDB 2117', 'CCRIS 5523', '3,4,5-Trihydroxybenzoate', 'MFCD00002510', 'NSC 674319', 'CHEBI:30778', 'Kyselina 3,4,5-trihydroxybenzoova', 'AI3-16412', 'EINECS 205-749-9', 'NSC 20103', 'NSC-20103', 'NSC-674319', 'UNII-632XD903SP', 'BRN 2050274', 'DTXSID0020650', '632XD903SP', 'NSC20103', '3,4,5-Trihydroxybenzoic acid, anhydrous', 'DTXCID60650', 'CHEMBL288114', '3,4,5-trihydroxy-Benzoic acid', '3-10-00-02070 (Beilstein Handbook Reference)', 'NSC674319', 'NCGC00091125-01', 'GALLIC ACID ANHYDROUS', 'Kyselina gallova [Czech]', 'Acid, Gallic', 'CAS-149-91-7', 'Gallic acid [NF]', 'SR-05000001537', 'gallic-acid', 'Kyselina 3,4,5-trihydroxybenzoova [Czech]', 'Gallic acid tech.', 'Gallic Acid, F', 'GDE', 'Gallic Acid1520', 'Spectrum_000342', 'SpecPlus_000307', '5-Trihydroxybenzoic acid', 'Spectrum2_000399', 'Spectrum3_000254', 'Spectrum4_001544', 'Spectrum5_000108', 'GALLIC ACID [MI]', 'bmse000389', '3,5-Trihydroxybenzoic acid', 'GALLIC ACID [HSDB]', 'GALLIC ACID [INCI]', '3,4,5-hydroxybenzoic acid', 'WLN: QVR CQ DQ EQ', '3,4,5-trihydroxy-Benzoate', 'Oprea1_087792', 'SCHEMBL15012', '3,4,5-Trihydroxybenzoicacid', 'BSPBio_001668', 'KBioGR_002008', 'KBioSS_000822', 'SPECTRUM210369', 'BIDD:ER0374', 'DivK1c_006403', 'GALLIC ACID [WHO-DD]', 'SPBio_000617', '3,4,5-Trihydroxybenzoate, X', 'Benzoic acid,4,5-trihydroxy-', 'GTPL5549', '3,4,5-Trihydroxybenzoic acid;', 'KBio1_001347', 'KBio2_000822', 'KBio2_003390', 'KBio2_005958', 'KBio3_001168', 'CPD-183', 'Gallic acid, puriss., 98.0%', 'HMS1923K07', 'HMS2091A07', 'Pharmakon1600-00210369', 'BCP18127', 'HY-N0523', 'NSC36997', 'Tox21_111089', 'Tox21_202515', 'BDBM50085536', 'CCG-38670', 'NSC-36997', 'NSC755825', 's4603', 'AKOS000119625', 'Tox21_111089_1', 'AC-1206', 'CS-8191', 'NSC-755825', 'PS-8710', 'SDCCGMLS-0066503.P001', 'NCGC00091125-02', 'NCGC00091125-03', 'NCGC00091125-04', 'NCGC00091125-05', 'NCGC00091125-07', 'NCGC00091125-13', 'NCGC00260064-01', 'SY038078', 'SBI-0052184.P002', 'Gallic acid, 97.5-102.5% (titration)', 'FT-0626592', 'G0011', 'NS00013682', 'EN300-21542', 'C01424', 'D85056', '3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)', 'AB00052697_03', 'Q375837', 'Q-201146', 'SR-05000001537-1', 'SR-05000001537-2', 'SR-05000001537-3', 'BRD-K77345217-001-01-9', 'F1908-0156', 'Gallic acid, certified reference material, TraceCERT(R)', 'Z104501122', '78563C7D-0E2D-4766-A8EA-670A03C78FCF', 'GALLIC ACID (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', 'InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12', '137657-43-3', '(?)-Gallic acid', 'BBL009937', 'STK298718', 'DA-33612', '5995-86-8', 'Gallic acid (hydrate)', 'Gallic acid monohydrate', '3,4,5-trihydroxybenzoic acid hydrate', '3,4,5-Trihydroxybenzoic acid monohydrate', 'Gallicum acidum', 'Gallic acid, monohydrate', 'Gallic Acid Hydrate', '3,4,5-trihydroxybenzoic acid;hydrate', 'Benzoic acid, 3,4,5-trihydroxy-, hydrate', 'Benzoic acid, 3,4,5-trihydroxy-, monohydrate', 'Benzoic acid, 3,4,5-trihydroxy-, hydrate (1:1)', 'MFCD00149098', '48339473OT', '3,4,5-Trihydroxybenzoic acid hydrate (1:1)', 'Gallicacidmonohydrate', 'UNII-48339473OT', '3,4,5-Trihydroxybenzoicacidhydrate', 'Gallic Acid Monohydrate,(S)', 'GALLICUM ACIDUM [HPUS]', 'SCHEMBL1334688', 'CHEMBL3634562', 'HY-N0523A', '3, 4, 5-Trihydroxybenzoic Acid', 'BCP15870', 'GALLIC ACID MONOHYDRATE [MI]', 'AKOS015888592', 'AT30909', 'AS-14767', 'DB-105155', 'CS-0016781', 'FT-0655615', 'A832552', '3,4,5-Trihydroxybenzoic acid monohydrate ACS grade', 'Q-201147', 'Q27259102', '3,4,5-trihydroxybenzoic acid hydrate;Gallic Acid Monohydrate', '3,4,5-Trihydroxybenzoic acid (hydrate)', 'Gallic acid', 'Gallic acid (hydrate)', '5995-86-8']	170.021523	-0.9403400000000002	negative	mcebio	pluskal_mce_1D3_A2_id
NMHXECODTXNHIV-UHFFFAOYSA-N	NMHXECODTXNHIV	Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)O	Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)O	Integrin modulator 1	['Integrin modulator 1', '2023788-32-9', 'CHEMBL4589062', '2-[1-[(2-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]acetic acid', '2-(4-oxo-1-(o-tolylcarbamoyl)azetidin-2-yl)acetic acid', 'SCHEMBL26547002', 'TQR1316', 'BDBM50505772', 'AKOS040755168', 'MS-23692', 'HY-134130', 'CS-0138299', 'G17537', 'Integrin modulator 1', 'Integrin modulator 1', '2023788-32-9']	262.095357	1.1672000000000002	missing	mcebio	pluskal_mce_1D3_A2_id
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N	WBXPDJSOTKVWSJ	Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)[nH]1	Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1	137281-23-3	['137281-23-3', 'Pemetrexed', 'LY231514', 'Alimta', 'CHEBI:63616', 'LY-231514', '(S)-2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid', 'NSC-698037', '04Q9AIZ7NO', 'N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid', 'Pemetrexed (INN)', 'LY 231514', 'LY-2315', 'N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid', 'PEMETREXED [INN]', 'Alimta (TN)', '(S)-2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid', '(S)-2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid', '2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID', '(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid', 'LYA', 'N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid', 'Pemetrexed [INN:BAN]', 'UNII-04Q9AIZ7NO', 'HSDB 7316', '1juj', 'Pemetrexed (TN)', 'N-(4-(2-(2-AMINO-4,7-DIHYDRO-4-OXO-1H-PYRROLO(2,3-D)PYRIMIDIN-5-YL)ETHYL)BENZOYL)-L-GLUTAMIC ACID', 'N-(4-[2-(2-amino-4,7-Dihydro-4-Oxo-1H-Pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl)-L-Glutamic Acid', 'Pemetrexed- Bio-X', 'PEMFEXY', 'PEMETREXED [MI]', 'Alimta (TN) (Lilly)', 'PEMETREXED [HSDB]', 'PEMETREXED [VANDF]', 'SCHEMBL7968', 'PEMETREXED [WHO-DD]', 'US9422297, Pemetrexed', 'N-(4-(2-(2-Amino-3,4-dihydro-4-oxo-7H-pyrrolo(2,3-d)pyrimdin-5-yl)ethyl)benzoyl)glutamic acid', 'PEMETREXED [EMA EPAR]', 'CHEMBL225072', 'DTXSID2048329', 'PEMETREXED [ORANGE BOOK]', 'Premetrexed [Common mis-spelling]', 'BDBM50027656', 'NSC698037', 's5971', 'AKOS015896253', 'AKOS016842348', 'AC-1701', 'CS-1297', 'DB00642', 'NCGC00166414-11', 'NCGC00167517-01', 'NCGC00242485-01', '(2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid', 'AS-30680', 'BP164240', 'HY-10820', 'L-Glutamic acid, N-(4-(2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-', 'N-[4-[2(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid', 'DB-024764', 'P2288', 'D07472', 'AB01273937-01', 'EN300-7396246', 'A807228', 'Q415220', 'J-502393', 'L-Glutamic acid,3-d]pyrimidin-5-yl]ethyl]benzoyl]-', '(2S)-2-{[4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid', '1006872-74-7', 'N-(P-(2-(2-AMINO-4,7-DIHYDRO-4-OXO-1H-PYRROLO(2,3-D)PYRIMIDIN-5-YL)ETHYL)BENZOYL)-L-GLUTAMATE', 'N-[4-[2(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo [2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid', 'N-[4-[2-(2-amino-3,4-dihydro-4-oxo-7h-pyrrolo[2,3-d]pyrimi-din-5-yl)ethyl]benzoyl]l-glutamic acid', 'N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt;Pemetrexed', 'N-[4-[2-[2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]glutamic acid', '137281-23-3', 'Pemetrexed', '137281-23-3']	427.149183	0.5931299999999993	positive	mcebio	pluskal_mce_1D3_A2_id
WHRDRHNMTIXZNY-CJZVHFPTSA-N	WHRDRHNMTIXZNY	C=C1C(=O)C23C4OC5OC2(O)C(O)C2C(C)(C)CCC(O)C52C3CCC14	C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@H](O)[C@]52[C@@H]3CCC14	Ponicidin	['Ponicidin', '52617-37-5', 'Rubescensine B', 'Kaur-16-en-15-one, 7,20:14,20-diepoxy-1,6,7-trihydroxy-, (1-alpha,6-beta,7-alpha,14S,20S)-', 'PONICIDIN/RUBESCENSIN B', 'W-202985', '(1R,2S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one', 'Ponicidin', 'Ponicidin', '52617-37-5']	362.172939	0.7395999999999987	missing	mcebio	pluskal_mce_1D3_A2_id
PPUYOYQTTWJTIU-UHFFFAOYSA-N	PPUYOYQTTWJTIU	CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1	CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1	SR9011	['SR9011', '1379686-29-9', 'SR-9011', 'SR 9011', '3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide', 'VYI79FLZ6W', 'CHEMBL1961797', '1-Pyrrolidinecarboxamide, 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-n-pentyl-', '3-(((4-Chlorobenzyl)((5-nitrothiophen-2-yl)methyl)amino)methyl)-N-pentylpyrrolidine-1-carboxamide', '3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)-N-pentylpyrrolidine-1-carboxamide', 'UNII-VYI79FLZ6W', 'GTPL8900', 'DTXSID601045516', 'BDBM50366239', 'AKOS030526466', 'CS-4668', 'DB14014', 'SB19005', 'NCGC00347956-01', 'AS-55867', 'HY-16988', 'H12052', 'A927677', 'Q15410183', 'SR9011', 'SR9011', '1379686-29-9']	478.18054	5.043570000000005	both	mcebio	pluskal_mce_1D3_A2_id
DUYNJNWVGIWJRI-UHFFFAOYSA-N	DUYNJNWVGIWJRI	CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2	CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2	rac-Acolbifene	['rac-Acolbifene', '(Rac)-Acolbifene', '151533-34-5', 'CHEMBL291808', '3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol', 'EM-652;SCH 57068', 'EM-343', 'EM-343;(Rac)-EM-652', 'EM-652 (hydrochloride); SCH 57068 (hydrochloride)', 'em34-3', 'SCHEMBL4447852', 'DTXSID30870152', 'BCP20955', 'BDBM50471256', 'HY-16023B', 'AKOS040736461', 'MS-28354', 'CS-0022200', 'G12882', '3-(4-Hydroxyphenyl)-4-methyl-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2H-chromen-7-ol', '3-(4-Hydroxyphenyl)-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-1-benzopyran-7-ol', 'EM 652; EM-652; EM652; SCH57068; SCH-57068; SCH 57068', 'EM-343; (Rac)-EM-652', 'rac-Acolbifene', '(Rac)-Acolbifene', '151533-34-5']	457.225308	4.013130000000003	positive	mcebio	pluskal_mce_1D3_A3_id
NEUSVAOJNUQRTM-UHFFFAOYSA-N	NEUSVAOJNUQRTM	CCCCCCCCCCCCCCCC[n+]1ccccc1	CCCCCCCCCCCCCCCC[n+]1ccccc1	CETYLPYRIDINIUM	['CETYLPYRIDINIUM', 'Cetylpyridinum', '7773-52-6', '1-hexadecylpyridinium', '1-hexadecylpyridin-1-ium', 'Hexadecylpyridinium', 'N-Hexadecylpyridinium', 'Ceepryn', 'Pyridinium, 1-hexadecyl-', 'UNII-CUB7JI0JV3', '5-20-05-00233 (Beilstein Handbook Reference)', 'CUB7JI0JV3', 'BRN 1431415', 'CHEBI:32914', 'CETYLPYRIDINIUM ION', 'CETYLPYRIDINIUM CATION', 'PYRIDINIUM, 1-HEXADECYL', 'Cetylpyridium', 'MLS002695907', 'SMR001398783', '1-Hexadecyl-pyridinium', 'Cetylpyridinium (DCF)', 'Spectrum_000116', 'starbld0000860', 'Spectrum2_000460', 'Spectrum3_000335', 'Spectrum4_000272', 'Spectrum5_000675', 'cid_8816', 'BSPBio_001969', 'KBioGR_000764', 'KBioSS_000556', '1-cetylpyridin-1-ium;bromide', 'DivK1c_000346', 'SCHEMBL122873', 'SPBio_000540', 'CETYLPYRIDINIUM [VANDF]', 'CHEMBL305906', 'CETYLPYRIDINIUM [WHO-DD]', 'DTXSID8047979', 'BDBM80992', 'KBio1_000346', 'KBio2_000556', 'KBio2_003124', 'KBio2_005692', 'KBio3_001189', 'NEUSVAOJNUQRTM-UHFFFAOYSA-', 'NEUSVAOJNUQRTM-UHFFFAOYSA-N', 'NINDS_000346', 'AKOS005410694', 'DB11073', 'IDI1_000346', 'QTL1_000018', 'NCGC00091023-02', 'NCGC00091023-03', 'NCGC00091023-04', 'NCGC00091023-05', 'SBI-0051276.P003', 'NS00006048', 'D07666', 'AB00053792_07', 'AB00053792_08', 'BRD-K87700323-003-03-6', 'Q27115152', 'InChI=1/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1', '1-cetylpyridinium', 'STK177346', '123-03-5', 'Cetylpyridinium (chloride)', 'cetylpyridinium chloride', '1-hexadecylpyridin-1-ium chloride', 'hexadecylpyridinium chloride', '1-Hexadecylpyridinium chloride', 'Pristacin', 'Cetamium', 'Ceprim', 'Dobendan', 'Pyrisept', 'Tserigel', 'Aktivex', 'Biosept', 'Cepacol', '1-Cetylpyridinium chloride', 'Ceepryn chloride', 'Cepacol chloride', 'Quaternario CPC', 'Acetoquat CPC', 'Intexsan CPC', 'Swabettes Hoechst', 'Ammonyx CPC', 'N-Hexadecylpyridinium chloride', 'Cetyl pyridinium chloride', 'Pyridinium, 1-hexadecyl-, chloride', 'N-Cetylpyridinium chloride', 'CETYLPYRIDINIUM CHLORIDE ANHYDROUS', 'hexadecyl pyridinium chloride', '1-Palmitylpyridinium chloride', 'Cetylpyridinii chloridum', 'Cloruro de cetilpiridinio', 'Chlorure de cetylpyridinium', 'Cetylpyridinium chloride [INN]', '6BR7T22E2S', 'DTXSID6041761', 'CHEBI:32915', 'NSC-14864', 'Medilave', 'Merocet', '1-Hexadecylpyridin-1-ium;chloride', 'Ceeprin chloride', 'Cetylpyridini chloridum', 'Caswell No. 166A', 'HSDB 38', 'Cetilpiridinio cloruro [DCIT]', 'Cetilpiridinio cloruro', 'EINECS 204-593-9', 'Cetylpyridinii chloridum [INN-Latin]', 'NSC 14864', 'EPA Pesticide Chemical Code 069160', 'UNII-6BR7T22E2S', 'Cloruro de cetilpiridinio [INN-Spanish]', 'Chlorure de cetylpyridinium [INN-French]', 'AI3-15070', 'CETYL PYRIDINIUM CHLORINE', 'NB 002', '1-Hexadecylpyridinium chloride (1:1)', 'Cetyl-pyridinium chloride', 'SCHEMBL4763', 'CHEMBL34833', 'SPECTRUM1500169', '1-Hexadecyl-Pyridinium Chloride', 'DTXCID4021761', '1-hexadecylpyridin-1-iumchloride', 'HMS501B08', 'HMS1920M13', 'HMS2091A20', 'HMS3652F05', 'Pharmakon1600-01500169', '1-hexadecylpyridine chloride hydrate', 'ACT02661', 'HY-B1464', 'NSC14864', 'Tox21_301296', '1-Cetylpyridinium chloride 1-hydrate', 'CCG-39719', 'CETYLPYRIDINIUM CHLORIDE [MI]', 'MFCD00011731', 'NSC756673', 's4172', 'AKOS005267197', 'CETYLPYRIDINIUM CHLORIDE [HSDB]', 'KS-5309', 'WLN: T6KJ A16 & Q & G', 'CETYLPYRIDINIUM CHLORIDE [WHO-DD]', 'NCGC00094618-01', 'NCGC00094618-02', 'NCGC00257543-01', 'AC-32490', 'CAS-123-03-5', 'DB-041704', 'Pyridinium, 1-hexadecyl-, chloride (1:1)', 'A5161', 'CS-0013168', 'FT-0602586', 'H0078', 'SW222237-1', 'EN300-23845', 'A16439', 'F20369', 'A832584', 'A890863', 'Q418318', 'SR-05000001582', 'SR-05000001582-1', 'W-105282', 'Z89264780', 'CETYLPYRIDINIUM', 'Cetylpyridinium (chloride)', '123-03-5']	304.299877	6.455400000000006	positive	mcebio	pluskal_mce_1D3_A3_id
QSYBDNXNOJIKML-UHFFFAOYSA-N	QSYBDNXNOJIKML	CC1CCc2c(C1)c(-c1cnccc1)c(C#N)c(N)n2	CC1CCc2c(C1)c(-c1cnccc1)c(C#N)c(N)n2	642008-81-9	['642008-81-9', 'BRD6989', 'BRD 6989 - Bio-X', '2-amino-6-methyl-4-(pyridin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile', 'MLS000114823', '2-amino-6-methyl-4-(3-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile', 'SMR000092114', '2-amino-6-methyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile', 'BRD 6989', 'CHEMBL1409113', 'SCHEMBL19853152', 'BDBM62810', 'cid_3835861', 'CHEBI:121361', 'HMS2255H20', 'EX-A3462', 'CCG-24881', 'STL241555', 'AKOS001685617', 'AKOS022008129', 'AC-36387', 'BB162589', 'MS-23739', 'HY-122586', 'CS-0087276', 'S0771', 'E73437', 'SR-01000114347', 'SR-01000114347-1', 'Q27209899', '2-amino-6-methyl-4-(3-pyridyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile', '2-azanyl-6-methyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile', '2-Amino-5,6,7,8-tetrahydro-6-methyl-4-(3-pyridinyl)-3-quinolinecarbonitrile', '642008-81-9', 'BRD6989', '642008-81-9']	264.137497	1.7975199999999998	positive	mcebio	pluskal_mce_1D3_A3_id
LMDLIMGAGZHZSR-UHFFFAOYSA-N	LMDLIMGAGZHZSR	CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1	CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1	312608-54-1	['312608-54-1', '4-Ethoxy-N-(5-nitrothiazol-2-yl)benzamide', 'MID-1', '4-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide', 'Oprea1_055948', 'MID-1?', 'EX-A7550', 'STL260683', 'AKOS000675488', 'BS-46913', 'HY-115461', 'CS-0087004', 'E75383', '312608-54-1', 'MID-1', '312608-54-1']	293.047027	1.4239599999999997	negative	mcebio	pluskal_mce_1D3_A3_id
HSMNQINEKMPTIC-UHFFFAOYSA-N	HSMNQINEKMPTIC	Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)O)cc1	4-Aminohippuric acid	['4-Aminohippuric acid', 'aminohippuric acid', '61-78-9', 'P-AMINOHIPPURIC ACID', 'N-(4-Aminobenzoyl)glycine', 'para-Aminohippuric acid', 'Glycine, N-(4-aminobenzoyl)-', 'Paha', 'Nefrotest', '2-(4-aminobenzamido)acetic acid', 'N-(p-Aminobenzoyl)glycine', 'Aminohippurate', 'para-Aminohippurate', 'PAH (amino acid)', 'Aminohippurate sodium', 'p-Aminohippurate', '4-Amino hippuric acid', 'N-(para-aminobenzoyl)glycine', 'Hippuric acid, p-amino-', 'N-(p-Aminobenzoyl)aminoacetic acid', '2-[(4-aminobenzoyl)amino]acetic acid', 'PAH', 'paraaminohippuric acid', '4-Aminohippurate', 'MFCD00007890', 'NSC 13064', '2-[(4-aminophenyl)formamido]acetic acid', 'Aminohippuric acid, p-', 'NSC-13064', 'Aminohippuric acid [USP]', 'Y79XT83BJ9', 'DTXSID7022590', 'CHEBI:104011', 'CAS-61-78-9', 'NCGC00016279-01', 'Aminohippuric acid (USP)', '94-16-6', 'DTXCID902590', 'N-(p-Aminobenzoyl)aminoacetate', 'HSDB 2139', 'SR-05000002048', 'EINECS 200-518-9', 'UNII-Y79XT83BJ9', 'AI3-52275', '4-Aminohippuricacid', 'N-[(4-aminophenyl)carbonyl]glycine', '4-aminohippuric-acid', 'Spectrum_001310', '(p-Aminobenzoyl)glycine', '(4-aminobenzoyl)glycine', 'Prestwick0_000895', 'Prestwick1_000895', 'Prestwick2_000895', 'Prestwick3_000895', 'Spectrum2_001515', 'Spectrum3_000952', 'Spectrum4_001065', 'Spectrum5_001100', 'CHEMBL463', 'Oprea1_490712', 'BSPBio_000710', 'KBioGR_001390', 'KBioSS_001790', 'MLS002154055', 'DivK1c_000694', 'SCHEMBL196513', 'SPECTRUM1503069', 'SPBio_001589', 'SPBio_002919', 'N-(4-Aminobenzoyl-d4)glycine', 'BPBio1_000782', 'GTPL4810', 'p-Aminohippuric acid, >=99%', 'HMS502C16', 'KBio1_000694', 'KBio2_001790', 'KBio2_004358', 'KBio2_006926', 'KBio3_002044', 'AMINOHIPPURIC ACID [HSDB]', 'NSC7550', 'HSMNQINEKMPTIC-UHFFFAOYSA-N', 'NINDS_000694', 'P-AMINOHIPPURIC ACID [MI]', 'HMS1570D12', 'HMS1922C07', 'HMS2092H18', 'HMS2097D12', 'HMS2233A21', 'HMS3373E19', 'HMS3651L04', 'HMS3714D12', 'Pharmakon1600-01503069', 'AMINOHIPPURIC ACID [MART.]', 'AMINOHIPPURIC ACID [USP-RS]', 'AMINOHIPPURIC ACID [WHO-DD]', 'BCP04299', 'HY-B1306', 'NSC-7550', 'NSC13064', '4-AMINOHIPPURIC ACID BIOTECH', 'Tox21_110345', 'CCG-39181', 'NSC758232', 's2883', '[(4-Aminobenzoyl)amino]acetic acid #', 'AKOS000120722', 'Tox21_110345_1', 'CS-4816', 'DB00345', 'NSC-758232', 'IDI1_000694', 'p-Aminohippuric acid, >=98.0% (T)', 'NCGC00016279-02', 'NCGC00016279-03', 'NCGC00016279-05', 'NCGC00094993-01', 'NCGC00094993-02', 'AC-29237', 'AMINOHIPPURIC ACID [USP MONOGRAPH]', 'SMR001233372', 'SY048511', 'SBI-0051760.P002', 'A0313', 'AB00052309', 'FT-0617576', 'FT-0622289', 'NS00014737', 'SW197249-3', 'EN300-20920', '7E-944', 'D06890', 'D88242', 'AB00052309_08', 'A833420', 'A936052', 'Q291271', 'SR-05000002048-1', 'SR-05000002048-3', 'W-203306', 'Z104484866', 'Aminohippuric acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13', 'ZWD', '1219805-41-0', 'ALBB-025851', 'BBL027666', 'STK801822', 'DB-053989', 'A16384', '4-Aminohippuric acid', '4-Aminohippuric acid', '61-78-9']	194.069142	-0.3521199999999997	both	mcebio	pluskal_mce_1D3_A3_id
CDCHESFKYUNJPV-FQEVSTJZSA-N	CDCHESFKYUNJPV	C=CC(=O)Nc1cccc(Nc2cc(N3CCCCC3CCO)nc3c(CC)cnn23)c1	C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1	CDK12-IN-E9	['CDK12-IN-E9', '2020052-55-3', 'CHEMBL4468670', '(S)-N-(3-((3-Ethyl-5-(2-(2-hydroxyethyl)piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino)phenyl)acrylamide', 'N-[3-({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)phenyl]prop-2-enamide', 'N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide', 'CDK12 inhibitor E9 R-isomer', 'SCHEMBL18122697', 'BDBM50528815', 'AKOS040741525', 'HY-117203A', 'MS-27786', 'CS-0088740', 'G17428', '2020052-51-9', 'CDK12-IN-E9', 'CDK12-IN-E9', '2020052-55-3']	434.243024	2.1097399999999995	both	mcebio	pluskal_mce_1D3_A3_id
GBBJCSTXCAQSSJ-XQXXSGGOSA-N	GBBJCSTXCAQSSJ	Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O	Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O	Clevudine	"['Clevudine', '163252-36-6', 'L-FMAU', 'Levovir', '1-((2S,3R,4S,5S)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', 'Clevudine (Levovir)', 'IN51MVP5F1', '1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)thymine', ""2'-Fluoro-5-methyl-beta-L-arabinofuranosyluracil"", 'Clevudine (USAN)', 'MFCD00935785', '1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', 'CLEVUDINE [USAN]', '1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-.beta.-L-arabinofuranosyl)-5-methyl-', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-beta-L-arabinofuranosyl)-5-methyl-', '1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Clevudine [USAN:INN]', 'UNII-IN51MVP5F1', 'DTXSID2057659', 'Revovir', 'Clevudine (Form 2)', '1-(2-Deoxy-2-fluoro-ss-L-arabinofuranosyl)-5-methyl-2,4-(1H,3H)-pyrimidinedione', 'CLEVUDINE [INN]', 'CLEVUDINE [MI]', 'CLEVUDINE [WHO-DD]', '1027764-72-2', 'MLS006011168', 'SCHEMBL233494', 'CHEMBL458875', 'CHEBI:135964', 'GBBJCSTXCAQSSJ-XQXXSGGOSA-N', 's3001', 'AKOS015951181', 'AC-1177', 'CCG-267053', 'DB06683', 'DS-3428', '1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione', 'NCGC00371259-05', 'AM807730', 'BP-58600', 'SMR004702937', 'NS00068073', 'D03537', 'EN300-7388490', 'A855725', ""2'-Fluoro-5-methyl-.beta.-L-arabinofuranosyluracil"", 'Q1100864', '1-(2-deoxy-2-fluoro-beta-l-arabinofuranosyl) thymine', '1-(2-DEOXY-2-FLUORO-.BETA.-L-ARABINOFURANOSYL)THYMINE', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-|A-L-arabinofuranosyl)-5-methyl-', '1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-5-methyl-pyrimidin-2-one', 'Clevudine', 'Clevudine', '163252-36-6']"	260.08085	0.1787899999999999	negative	mcebio	pluskal_mce_1D3_A3_id
DTGLZDAWLRGWQN-UHFFFAOYSA-N	DTGLZDAWLRGWQN	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	Prasugrel	['Prasugrel', '150322-43-3', 'Effient', 'Efient', 'CS-747', 'Prasugrel (Effient)', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate', 'LY-640315', 'UNII-34K66TBT99', 'LY640315', 'CS 747', 'Pcr 4099', 'NSC-759625', 'CHEBI:87723', 'HSDB 7995', '34K66TBT99', '5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate', '5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate', 'DTXSID70861544', 'NSC 759625', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate', '2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone', 'Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-', 'Ethanone, 2-(2-(acetyloxy)-6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)-1-cyclopropyl-2-(2-fluorophenyl)-', 'C20H20FNO3S', 'Prasita', 'Prasugrel [INN]', '2-(2-(ACETYLOXY)-6,7-DIHYDROTHIENO(3,2-C)PYRIDIN-5(4H)-YL)-1-CYCLOPROPYL-2-(2-FLUOROPHENYL)ETHANONE', '5-((1RS)-2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE', 'SMR002533665', 'Prasugrel [INN:BAN]', 'NCGC00188690-01', 'NCGC00188690-02', 'prasugrelum', 'rac-prasugrel', 'racemic prasugrel', '(RS)-prasugrel', 'Prasugrel- Bio-X', 'Prasugrel-[d5]', '5-(2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE', '(+-)-prasugrel', 'PRASUGREL [MI]', 'PRASUGREL [VANDF]', 'PRASUGREL [WHO-DD]', 'PRASUGREL [EMA EPAR]', 'MLS003882595', 'MLS006012001', 'SCHEMBL245032', 'GTPL7562', 'CHEMBL1201772', 'Prasugrel, >=98% (HPLC)', 'SCHEMBL14112007', 'CHEBI:87715', 'B01AC22', 'DTXCID70197355', 'DTGLZDAWLRGWQN-UHFFFAOYSA-N', 'HMS3604B09', 'HMS3654D09', 'HMS3884I07', 'BCP01882', 'BDBM50589231', 'FD7194', 'MFCD09954140', 's1258', 'ZB0747', 'AKOS015841187', 'AC-1640', 'CCG-268338', 'CS-0657', 'DB06209', 'KS-5301', 'PB23765', 'SB20805', 'NCGC00188690-03', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate', '2-acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', 'BP164290', 'HY-15284', 'AM20090728', 'FT-0650150', 'NS00009898', 'P2040', 'SW219175-1', 'AB01274761-01', 'AB01274761_02', 'EN300-7385894', 'A809033', 'AR-270/43507998', 'Q416232', 'Q-101872', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[4,5-c]pyridin-2-yl] acetate', '2-ACETOXY-5-(.ALPHA.-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO-(3,2-C)PYRIDINE', '2-ACETOXY-5-(alpha-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO-(3,2-C)PYRIDINE', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c] pyridine', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)4,5,6,7-tetrahydrothieno[3,2-c]pyridine', '2-acetyloxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', '2-acetyloxy-5-(alpha-cycloproylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-C]pyridine', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylacetate', 'rac-5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl acetate', 'ACT06208', 'STL232602', 'Acetic acid 5-[2-cyclopropyl-1-(2-fluoro-phenyl)-2-oxo-ethyl]-4,5,6,7-tetrahydro-thieno[3,2-c]pyridin-2-yl ester', 'Prasugrel', 'Prasugrel', '150322-43-3']	373.114793	3.2644600000000024	positive	mcebio	pluskal_mce_1D3_A3_id
JRFZSUMZAUHNSL-UHFFFAOYSA-N	JRFZSUMZAUHNSL	COc1cc2c(c(OC)c1)c(=O)cc(-c1ccccc1)o2	COc1cc2c(c(OC)c1)c(=O)cc(-c1ccccc1)o2	5,7-Dimethoxyflavone	['5,7-Dimethoxyflavone', '21392-57-4', 'Chrysin dimethyl ether', 'Chrysin dimethylether', 'Chrysin 5,7-dimethyl ether', 'Dimethylchrysin', '5,7-Dimethoxy-2-phenyl-4H-chromen-4-one', '5,7-dimethoxy-2-phenylchromen-4-one', 'Chrysin DME', '5,7-Dimethoxy-2-phenyl-chromen-4-one', 'Chrysin-Dimethylether', '5,7-dimethoxy-2-phenyl-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 5,7-dimethoxy-2-phenyl-', 'J8HQQ4R4F2', 'CHEBI:3684', 'CHEMBL275391', 'NSC-741743', 'Chrysindimethylether', '5,7 dimethoxyflavone', 'Spectrum_000364', '5,7-Dimethoxy Flavone', '5,7-Dimethoxy-Flavone', 'SpecPlus_000913', 'Chrysin - dimethyl ether', 'Dimethoxyflavone, 5,7-', 'Spectrum2_001359', 'Spectrum3_001034', 'Spectrum4_001169', 'Spectrum5_001712', '5,7-Di Methoxy Flavone', 'Flavone, 5,7-dimethoxy-', 'UNII-J8HQQ4R4F2', '4H-1-Benzopyran-4-one,5,7-dimethoxy-2-phenyl-', 'Oprea1_482940', 'BSPBio_002847', 'KBioGR_001777', 'KBioSS_000844', 'cid_88881', 'MLS001049094', 'DivK1c_007009', 'SPBio_001577', '?5,7-DIMETHOXYFLAVONE', 'MEGxp0_001682', 'SCHEMBL1676012', 'KBio1_001953', 'KBio2_000844', 'KBio2_003412', 'KBio2_005980', 'KBio3_002067', 'DTXSID50175656', '5,7-dimethoxyflavone, AldrichCPR', 'HMS2269A24', 'HY-N5011', 'BDBM50338972', 'CCG-39297', 'LMPK12110188', 'MFCD00016943', 'NSC741743', 's3227', 'STK921429', 'AKOS002255361', 'MB00258', 'NSC 741743', 'NCGC00178436-01', 'AC-34393', 'MS-24007', 'SMR000386927', '1ST158739', 'DB-045565', 'CS-0032072', '5,7-Dimethoxy-2-phenyl-4H-chromen-4-one #', 'VU0361824-2', 'E88577', 'A815304', 'SR-01000758978', 'A1-05745', 'SR-01000758978-2', 'BRD-K81298036-001-02-1', 'BRD-K81298036-001-06-2', 'Q27106162', 'F3228-0184', 'Chrysin dimethyletherChrysin dimethylether; Chrysin 5,7-dimethyl ether; Dimethylchrysin', 'METHYL5-OXO-6-TRIFLUOROMETHANESULFONYLOXY-1,2,3,5-TETRAHYDROINDOLIZINE-8-CARBOXYLATE', 'FT-0638115', '5,7-Dimethoxyflavone', '5,7-Dimethoxyflavone', '21392-57-4']	282.089209	2.643830000000001	positive	mcebio	pluskal_mce_1D3_A3_id
ZDZOTLJHXYCWBA-VCVYQWHSSA-N	ZDZOTLJHXYCWBA	CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C	CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	docetaxel	['docetaxel', '114977-28-5', 'Taxotere', 'Docetaxel anhydrous', 'Docetaxol', 'Docetaxel Winthrop', 'EmDOC', 'RP-56976', 'Docetaxolum', 'Docefrez', 'Taxoel', 'Docetaxel Kabi', 'Docetaxel [INN]', 'Docecad', 'NSC 628503', 'DTXSID0040464', 'Docetaxel Teva', 'Docetaxel Accord', 'N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyltaxol', 'RP 56976', 'TXL', 'Docetaxel, anhydrous', 'NSC-628503', 'UNII-699121PHCA', 'CHEBI:4672', 'DOCETAXEL MYLAN', 'HSDB 6965', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol', '699121PHCA', 'Taxotere (TN)', 'DOCETAXEL TEVA PHARMA', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel', 'DTXCID8020464', 'NSC628503', 'CABAZITAXEL METABOLITE (RP56976)', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester', 'Docetaxel, Trihydrate', 'taxotel', 'DOCETAXEL (USP-RS)', 'UNII-15H5577CQD', 'MFCD00800737', 'BIND 014', 'DOCETAXEL (EP MONOGRAPH)', 'DOCETAXEL (USP IMPURITY)', 'CKD-810', 'DOCETAXEL (USP MONOGRAPH)', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate', '(2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate', '4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-', 'CAS-114977-28-5', 'NSC 759850', 'Docetaxolum [INN-Latin]', 'DOCETAXEL TRIHYDRATE (EP MONOGRAPH)', 'docetaxelum', 'MFCD00871399', 'docetaxel 114977-28-5', 'XRP-6976L', 'ANX-514', 'SDP-014', 'SID 530', 'Docetaxel (TN)', 'Docetaxel- Bio-X', 'NCGC00181306-01', 'NCGC00181306-02', '4-(acetyloxy)-13alpha-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Taxotere (Aventis)', 'CID148124', 'Docetaxolum (Latin)', 'N-debenzoyl-N-Boc-10-deacetyl taxol', 'RP56976', 'bind-014', 'Docetaxel (JAN/INN)', 'DOCETAXEL [JAN]', 'DOCETAXEL [MI]', 'CHEMBL92', 'DOCETAXEL [HSDB]', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,1313-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, trihydrate, (alphaR,betaS)-', 'SCHEMBL4419', 'N Debenzoyl N tert butoxycarbonyl 10 deacetyltaxol', 'GTPL6809', 'BIND 014 [WHO-DD]', 'BDBM36351', 'SYP-0704A', 'ZDZOTLJHXYCWBA-VCVYQWHSSA-', 'AMY4356', 'L01CD02', 'ZDZOTLJHXYCWBA-VCVYQWHSSA-N', '114977-28-5, Docetaxel', 'HMS2089K08', 'EX-A1206', 'HY-B0011', 'Tox21_112781', 'Tox21_113088', 'AC-383', 'DOCETAXEL ANHYDROUS [WHO-DD]', 'AKOS015960718', 'AKOS024457953', 'Tox21_112781_1', 'CS-1144', 'DB01248', 'KS-1452', 'Docetaxel, purum, >=97.0% (HPLC)', 'NCGC00181306-04', 'NCGC00242509-01', 'BD164373', 'D4102', 'NS00006849', 'D07866', 'EN300-123047', 'AB01273941-01', 'AB01273941-02', 'Q420436', 'SR-01000003023', 'W-60384', 'Q-100074', 'SR-01000003023-5', 'BRD-K30577245-001-04-3', 'BRD-K30577245-341-01-9', 'Z1546621742', 'Anhydrous Docetaxel, European Pharmacopoeia (EP) Reference Standard', '(1S,2S,3R,4S,5R,7S,8S,10R,13S)-4-Acetoxy-2-benzoyloxy-5,20-epoxy-1,7,10-trihydroxy-9-oxotax-11-en-13-yl (2R,3S)-3-(1,1-dimethylethyl)oxycarbonylamino-2-hydroxy-3-phenylpropanoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxybenzenepropanoate', '(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5.BETA.,20-EPOXY-1,2.ALPHA.,4,7.BETA.,10.BETA.,13.ALPHA.-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE', '(2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5beta,20-EPOXY-1,2alpha,4,7beta,10beta,13alpha-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE', '[2aR-[2a?,4?,4a?,6?,9?(?R*,?S*),11?,12?,12a?,12b?]]-?-[[(1,1-Dimethylethoxy)carbonyl]amino]-?-hydroxy-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester benzenepropanoic acid', '[acetoxy-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-trihydroxy-tetramethyl-oxo-[?]yl] benzoate', '114915-20-7', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aR,6R,9S,11S,12S,12aS,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,4a,6,11-tetrahydroxy-8,12a,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR)-, hydrate (1:3)', 'Benzenepropanoic acid,1-dimethylethoxy)carbonyl]amino]-.alpha.-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (.alpha.R,.beta.S)', 'Docetaxel intermediate', 'Taxotere(R)', '5?,20-Epoxy-1,7?,10?-trihydroxy-9-oxotax-11-ene-2?,4,13?-triyl 4-acetate 2-benzoate 13-[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-3-phenylpropanoate]', 'Docetaxel - Taxotere', 'docetaxel', 'Docetaxel', '114977-28-5']	807.346605	3.1501800000000024	both	mcebio	pluskal_mce_1D3_A3_id
ZCDNRPPFBQDQHR-SSYATKPKSA-N	ZCDNRPPFBQDQHR	CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6c5ccc(OC)c6)C4CC3C(C(=O)OC)C2OC)cc1OC	CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6c5ccc(OC)c6)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC	syrosingopine	['syrosingopine', '84-36-6', 'Syringopine', 'Isotense', 'Londomin', 'Neoreserpan', 'Siringina', 'Menatensina', 'Syrosingopin', 'Singoserp', 'Ipores', 'Elufinesin', 'Etropres', 'Novoserpina', 'Seringina', 'Serpagon', 'Siringal', 'Siringone', 'Siriserpin', 'Siroshuten', 'Vegaserpina', 'Nichiserpine-S', 'Revelox-wirkstoff', 'SU 3118', 'Methyl carbethoxysyringoyl reserpate', 'Carbethoxysyringoyl methylreserpate', 'HF-41T', 'NSC-77030', 'PPG46JF0EG', 'SU-3118', 'Methyl reserpate ester of syringic acid ethyl carbonate', 'Syringic acid ethyl carbonate ester with methyl reserpate', 'DTXSID9023629', 'NSC77030', 'Zentos', 'NSC 77030', 'Sirosingopina', 'Syrosingopinum', 'Syrosingopinum [INN-Latin]', 'Sirosingopina [INN-Spanish]', '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 4-hydroxy-3,5-dimethoxybenzoate (ester) ethyl carbonate (ester) (8CI)', 'Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ethyl carbonate, ester with methyl reserpate', 'Reserpic acid, methyl ester, ester with 4-hydroxy-3,5-dimethoxybenzoic acid ethyl carbonate', 'EINECS 201-527-0', 'UNII-PPG46JF0EG', 'methylnitroacetate', 'CAS-84-36-6', 'Siringina (TN)', 'Syrosingopine [INN:BAN:JAN:NF]', 'NCGC00016336-01', 'Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 4-hydroxy', 'Prestwick_457', 'Syrosingopine (>90%)', 'Methyl 18-O-(4-ethoxycarbonyloxy-3,5-dimethoxybenzyoyl)reserpat', 'Prestwick3_000564', '18-O-(3,5-Dimethoxy-4-ethoxycarbonyloxybenzoyl)eserpsaeuremethylester', 'Syrosingopine (JAN/INN)', 'SYROSINGOPINE [MI]', 'SYROSINGOPINE [INN]', 'SYROSINGOPINE [JAN]', 'Syrosingopine (Su-3118)', 'BSPBio_000348', 'Methyl 18beta-(4-(ethoxycarbonyloxy)-3,5-dimethoxybenzoyloxy)-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylat', 'MLS002153876', 'Yohimban-16-carboxylic acid, 18-((4-((ethoxycabonyl)oxy)-3,5-dimethoxybenzoyl)oxy)-11,17-dimethoxy-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-', 'SCHEMBL219705', 'SYROSINGOPINE [MART.]', 'SYROSINGOPINE [WHO-DD]', 'BPBio1_000384', 'DTXCID703629', 'CHEMBL1399124', 'CHEBI:32175', 'ZCDNRPPFBQDQHR-SSYATKPKSA-N', 'HMS2096B10', 'HMS2234L13', '18-[[4-[(Ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl]oxy]-11,17-dimethoxy-yohimban-16-carboxylic acid methyl ester', 'HY-N4115', 'Methyl 18.beta.-hydroxy-11,17.alpha.-dimethoxy-3.beta.,20.alpha.-yohimban-16.beta.-carboxylate 4-hydroxy', 'YOHIMBAN-16-CARBOXYLIC ACID, 18-((4-((ETHOXYCARBONYL)OXY)-3,5-DIMETHOXYBENZOYL)OXY)-11,17-DIMETHOXY-, METHYL ESTER, (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-', 'Tox21_110379', 'BDBM50606665', 'MFCD00017411', 's9907', 'AKOS037643554', 'CCG-208497', 'NCGC00179590-02', 'NCGC00179590-04', '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 4-hydroxy-3,5-dimethoxybenzoate (ester) ethyl carbonate (ester)', 'AS-16863', 'methyl (1R,15S,17R,18R,19S,20S)-17-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'SMR001233230', 'CS-0032125', 'NS00038492', 'Methyl reserpate,5-dimethoxybenzoic acid ester', 'D01659', 'G12066', 'A901546', 'SR-01000838851', 'SR-01000838851-3', 'BRD-K14200658-001-02-6', 'Q27164011', 'Benzoic acid,5-dimethoxy-, ethyl carbonate, ester with methyl reserpate', 'WLN: T F6 D5 C666 EM ON&&TTTJ HO1 SOVR CO1 EO1 DOVO2& TO1 UVO1', 'Reserpic acid, ester with 4-hydroxy-3,5-dimethoxybenzoic acid ethyl carbonate', '3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy-, methyl ester, 4-hydroxy-3,5-dimethoxybenzoate (ester) ethyl carbonate (ester)', '3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy-, methyl ester, ester with 4-hydroxy-3,5-dimethoxybenzoic acid ethyl carbonate', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-18-({[4-{[(ethyloxy)carbonyl]oxy}-3,5-bis(methyloxy)phenyl]carbonyl}oxy)-11,17-bis(methyloxy)yohimban-16-carboxylate', 'Yohimban-16-carboxylic acid,5-dimethoxybenzoyl]oxy]-11,17-dimethoxy-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-', 'syrosingopine', 'Syrosingopine', '84-36-6']	666.27886	2.2556100000000026	both	mcebio	pluskal_mce_1D3_A4_id
BCPOLXUSCUFDGE-UHFFFAOYSA-N	BCPOLXUSCUFDGE	C=CCNc1c2cc(Br)ccc2ncn1	C=CCNc1c2cc(Br)ccc2ncn1	SMER28	['SMER28', '307538-42-7', 'SMER 28', 'N-Allyl-6-bromoquinazolin-4-amine', '6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine', '6-Bromo-N-2-propenyl-4-quinazolinamine', '6-bromo-N-prop-2-enylquinazolin-4-amine', 'SMER-28', '4-Quinazolinamine, 6-bromo-N-2-propen-1-yl-', 'CHEMBL494325', 'MFCD02166825', '6-bromo-N-prop-2-enyl-4-quinazolinamine', '6-bromo-N-2-propen-1-yl-4-quinazolinamine', '3srb', 'SMR000106755', 'CBMicro_021891', 'Cambridge id 6164173', 'Oprea1_603374', 'MLS000110826', 'SMER-28;SMER 28', 'SCHEMBL13283266', 'CHEBI:93943', 'cid_1560402', 'DTXSID10364408', '4-(allylamino)-6-bromoquinazoline', 'HMS2384I08', 'HMS3263K19', 'SMER28 (2)', 'BCP17486', 'EX-A1017', 'N-allyl-6-bromo-4-quinazolineamine', 'Tox21_501019', 'Allyl-(6-bromoquinazolin-4-yl)amine', 'BDBM50257750', 'CCG-14477', 's8240', 'STK975188', 'AKOS002262854', 'SMER28, >99% (HPLC), solid', 'CS-5731', 'LP01019', 'SDCCGSBI-0021786.P002', 'NCGC00079175-02', 'NCGC00079175-07', 'NCGC00261704-01', 'AC-35370', 'AS-65723', 'BCB03_000905', 'BS162785', 'BIM-0021786.P001', 'HY-100200', 'EU-0073802', 'M3106', 'PK04_181104', 'A919204', 'SR-01000453166', 'CU-01000047511-3', 'J-018126', 'SR-01000453166-1', 'BRD-K08478539-001-01-3', 'BRD-K08478539-001-02-1', 'Q27165697', '28S', 'SMER26', 'SMER28', 'SMER28', '307538-42-7']	263.005809	2.18117	both	mcebio	pluskal_mce_1D3_A4_id
VDTNNGKXZGSZIP-UHFFFAOYSA-N	VDTNNGKXZGSZIP	CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1	CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1	Carbutamide	"['Carbutamide', '339-43-5', 'Glybutamide', 'Carbutamid', 'Butisulfina', 'Diaboral', 'Glucidoral', 'Glucofren', 'Emedan', 'Invenol', 'Bucarban', 'Burcol', 'Aminophenurobutane', 'Alentin', 'Bukarban', 'Inbuton', 'Nadisan', 'Nadizan', 'Norboral', 'Orasulin', 'Bucrol', 'Oranil', 'Oranyl', '4-amino-N-[(butylamino)carbonyl]benzenesulfonamide', '1-BUTYL-3-SULFANILYLUREA', '4-amino-N-(butylcarbamoyl)benzenesulfonamide', 'BZ 55', 'BZ-55', 'Ca 1022', ""N-Butyl-N'-sulfanilylurea"", ""N-Sulfanilyl-N'-butylurea"", 'Urea, 1-butyl-3-sulfanilyl-', 'U-6987', '1-(4-aminobenzenesulfonyl)-3-butylurea', ""N'-(Butylcarbamoyl)sulfanilamide"", 'U 6987', 'n(sup 1)-(Butylcarbamoyl)sulfanilamide', ""N'-(4-Aminophenylsulfonyl)-N-butylurea"", ""N-(4-Aminobenzenesulfonyl)-N'-butylurea"", 'n(sup 1)-Sulfanilyl-n(sup 2)-butylurea', 'Benzenesulfonamide, 4-amino-N-((butylamino)carbonyl)-', 'n(sup 1)-Sulfanilyl-n(sup 2)-butylcarbamide', 'NSC-242409', 'DTXSID8022741', 'E3K8P4869P', '4-Amino-N-((butylamino)carbonyl)benzenesulfonamide', 'Carbutamide (INN)', 'Benzenesulfonamide, 4-amino-N-[(butylamino)carbonyl]-', 'NCGC00159446-02', 'NCGC00159446-03', 'Diabetoplex', 'Diabetin', 'Diabutan', 'N1-(BUTYLCARBAMOYL)-SULFANILAMIDE', 'Carbutamide 100 microg/mL in Acetonitrile', 'WLN: ZR DSWMVM4', 'CARBUTAMIDE [INN]', 'DTXCID202741', 'N-Butylsulfanilylurea', 'Sulfonamide carbutamide', 'Carbutamida', 'Carbutamidum', 'Carbutamide [INN:BAN]', 'Carbutamidum [INN-Latin]', 'Carbutamida [INN-Spanish]', '1-n-Butyl-3-sulfanilylurea', ""N'-(4-Aminobenzenesulfonyl)-N-butylurea"", 'CAS-339-43-5', 'HSDB 5488', ""N-Sulfanilyl N'butyluree [French]"", ""N-Sulfanilyl N'butyluree"", 'EINECS 206-424-4', 'Sulfanilamide, N1-(butylcarbamoyl)-', 'NSC 242409', '1-(4-aminophenyl)sulfonyl-3-butylurea', 'BRN 2218915', 'UNII-E3K8P4869P', 'Invenol (TN)', '1-(4-aminophenyl)sulfonyl-3-butyl-urea', 'CARBUTAMIDE [MI]', 'CARBUTAMIDE [HSDB]', 'CARBUTAMIDE [MART.]', 'SCHEMBL49231', 'CARBUTAMIDE [WHO-DD]', 'MLS004754486', 'CHEMBL448570', 'CHEBI:135118', 'VDTNNGKXZGSZIP-UHFFFAOYSA-N', '1-BUTYL-3-SULFANILYL-UREA', 'STR05307', 'Tox21_111673', 'Tox21_301817', 'MFCD00025344', 'NSC242409', 'NSC246862', 'STK007690', 'AKOS000485050', 'Tox21_111673_1', 'CS-W012367', 'DB13406', 'HY-W011651', 'NSC-246862', 'NCGC00255295-01', 'SMR001562032', 'NS00004529', 'EN300-18401', 'D02425', 'D94968', '1,6-NAPHTHYRIDIN-4(1H)-ONE,7-CHLORO-', 'A934869', 'SR-01000883688', 'J-019389', 'Q5038107', 'SR-01000883688-1', 'Z57198698', '(4-Aminophenyl){[(butylamino)carbonyl]amino}dioxo-lambda~6~-sulfane', 'Cicloral', 'Carbutamide-[d9]', 'ALBB-033820', 'FT-0664375', 'Carbutamide', 'Carbutamide', '339-43-5']"	271.099062	0.5681800000000006	both	mcebio	pluskal_mce_1D3_A4_id
OHAXNCGNVGGWSO-UHFFFAOYSA-N	OHAXNCGNVGGWSO	O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O	O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O	92-78-4	"['92-78-4', 'Naphthol AS-E', ""4'-Chloro-3-hydroxy-2-naphthanilide"", 'N-(4-Chlorophenyl)-3-hydroxy-2-naphthamide', 'Azoic Coupling Component 10', 'Amanil Naphthol AS-E', '2-Naphthalenecarboxamide, N-(4-chlorophenyl)-3-hydroxy-', 'Naphtanilide E', 'Cibanaphthol RC', 'Naphtoelan E', 'Naphtazol E', 'N-(4-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide', 'Sanatol E', 'Daito Grounder E', 'Acna Naphthol PC', 'Amarthol AS-E', 'Tulathol AS-E', 'Hiltonaphthol AS-E', 'Naphthol ACNA PC', 'C.I. Azoic Coupling Component 10', 'Naphtol AS-E Supra', 'nAS-E', 'C.I. 37510', ""2-Naphthanilide, 4'-chloro-3-hydroxy-"", 'CHEMBL65653', '8V561WAE43', 'NSC-50684', 'N-(4-chlorophenyl)-3-hydroxy-2-naphthalenecarboxamide', 'N-(4-chlorophenyl)-3-hydroxy-naphthalene-2-carboxamide', 'UNII-8V561WAE43', 'EINECS 202-189-7', 'NSC 50684', 'CBMicro_013654', 'EC 202-189-7', 'Oprea1_676950', 'SCHEMBL2743095', 'DTXSID7059066', 'OHAXNCGNVGGWSO-UHFFFAOYSA-', 'NSC50684', 'SMSF0005400', 'BDBM50091999', 'MFCD00021639', 'NSC751298', 'AKOS008973402', 'CB05876', 'NSC-751298', 'CI 37510', 'BIM-0013553.P001', 'DB-057331', 'HY-104068', ""3-HYDROXY-4'-CHLORO-2-NAPHTHANILIDE"", ""4'-CHLORO-3-HYDROXY-2-NAPTHANILIDE"", 'C2103', 'CS-0028070', 'NS00010053', 'A844347', 'SR-01000200943', 'SR-01000200943-1', 'W-100272', 'N-(4-Chlorophenyl)(3-hydroxy(2-naphthyl))carboxamide', 'Q27271063', '3-Hydroxy-naphthalene-2-carboxylic acid (4-chloro-phenyl)-amide', 'InChI=1/C17H12ClNO2/c18-13-5-7-14(8-6-13)19-17(21)15-9-11-3-1-2-4-12(11)10-16(15)20/h1-10,20H,(H,19,21)', 'C.I.37510', 'FT-0631456', '92-78-4', 'Naphthol AS-E', '92-78-4']"	297.055656	3.124950000000001	negative	mcebio	pluskal_mce_1D3_A4_id
INBGSXNNRGWLJU-ZHHJOTBYSA-N	INBGSXNNRGWLJU	CC(CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	25-Hydroxycholesterol	['25-Hydroxycholesterol', '2140-46-7', '5-Cholestene-3beta,25-diol', '25-hydroxy cholesterol', '25-OHC', 'Cholest-5-ene-3beta,25-diol', '25-hydroxy-cholesterol', '(3BETA)-CHOLEST-5-ENE-3,25-DIOL', 'cholest-5-en-3beta,25-diol', '(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'DTXSID5044023', 'CHEBI:42977', '767JTD2N31', '(3?)-Cholest-5-ene-3,25-diol', 'MFCD00057815', '(3S,8S,9S,10R,13R,14S,17R)-17-((R)-6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'NCGC00181327-01', 'Cholest-5-ene-3,25-diol', '(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '25-Hydroxycholest-5-en-3-ol', 'Cholest-5-ene-3,25-diol, (3b)-', 'Cholest-5-en-3b,25-diol', 'SCHEMBL177267', 'UNII-767JTD2N31', 'CHEMBL169046', 'GTPL2885', 'DTXCID3024023', '25-Hydroxycholesterol, >=98%', 'BDBM20182', '25-HYDROXYCHOLESTEROL [MI]', 'Tox21_112790', 'LMST01010018', 'DB04705', '5-CHOLESTENE-3.BETA.,25-DIOL', 'NCGC00181327-02', 'AS-57475', 'CHOLEST-5-ENE-3.BETA.,25-DIOL', 'PD005887', 'CAS-2140-46-7', 'HY-113134', 'CS-0061533', 'NS00069994', 'F20674', '(3beta,14beta,17alpha)-cholest-5-ene-3,25-diol', 'W-201876', 'Q27071875', '(1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-5-ol', '(8S,9S,10R,13R,14S,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'Cholest-5-ene-3?,25-diol', '25-Hydroxycholesterol', '25-Hydroxycholesterol', '2140-46-7']	402.349781	6.5036000000000085	missing	mcebio	pluskal_mce_1D3_A4_id
NHZMQXZHNVQTQA-UHFFFAOYSA-N	NHZMQXZHNVQTQA	Cc1ncc(CO)c(CN)c1O	Cc1ncc(CO)c(CN)c1O	pyridoxamine	['pyridoxamine', '85-87-0', 'Pyridoxylamine', '4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL', '3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-', 'CHEBI:16410', 'EINECS 201-640-5', 'NCIStruc1_000457', 'NCIStruc2_000537', 'Oprea1_400404', 'CBDivE_013510', '4-(Aminomethyl)-5-(hydroxymethyl)-2-methyl-3-pyridinol', 'NCI21278', 'NCGC00013273', '6466NM3W93', 'NCI60_001792', 'NSC21278', 'EU-0067145', 'NSC-21278', 'C00534', 'PXM', '2-methyl-4-aminomethyl-5-hydroxymethyl-3-Pyridinol', 'PXL', 'EN300-6481455', 'UNII-6466NM3W93', 'nchembio.93-comp3', 'LS-187048', 'LS-187660', 'PYRIDOXAMINE [MI]', 'bmse000130', 'SCHEMBL30408', 'PYRIDOXAMINE [WHO-DD]', '4-aminomethyl-5-hydroxy-6-methyl-3-pyridinemethanol', 'CHEMBL593019', 'DTXSID6046929', 'BDBM626197', 'HY-B1745', 'CCG-38056', 'MFCD00464815', 'AKOS000264716', 'DB11673', 'GS-3241', 'NCGC00013273-02', 'NCGC00096392-01', 'BB 0260463', 'CS-0013764', 'NS00014913', 'EN300-254254', 'F82068', 'A936529', 'SR-01000392002', 'Q2541149', 'SR-01000392002-1', '3-Pyridinol, 2-methyl-4-aminomethyl-5-hydroxymethyl-', '4-(aminomethyl)-3-hydroxy-2-methyl-5-pyridinemethanol', '4-(aminomethyl)-5-hydroxy-6-methyl-3-Pyridinemethanol', '48DD06CB-7B30-4F04-8D74-6F84BDBF5AA9', '4-(Aminomethyl)-5-(hydroxymethyl)-2-methyl-3-pyridinol #', '2-methylpyridin-3-ol-5-(hydroxymethyl)-2-methylpyridin-3-ol', '4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride hydrate', 'STK503617', 'pyridoxamine', 'Pyridoxylamine', '85-87-0']	168.089878	-0.5799199999999999	positive	mcebio	pluskal_mce_1D3_A4_id
IBIPGYWNOBGEMH-DILZHRMZSA-N	IBIPGYWNOBGEMH	CC(=O)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32	CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32	Asperuloside	['Asperuloside', '14259-45-1', 'rubichloric acid', 'UNII-V3CFI02X39', 'CHEBI:2881', 'V3CFI02X39', 'EINECS 238-137-5', 'NSC 31760', 'MLS002472968', 'NSC-31760', '1H-2,6-dioxacyclopent(cd)inden-1-one, 4-((acetyloxy)methyl)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS-(2aalpha,5alpha,7balpha))-', 'DTXSID70878339', 'AC1L376M', 'AC1Q608R', '((2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta(cd)inden-4-yl)methyl acetate', '[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl acetate', 'ASPERULOSIDE [MI]', 'CHEMBL461910', 'DTXCID801016393', 'HMS2206P12', 'HY-N1382', 'AKOS037514973', 'NCGC00380739-01', '1ST40008', 'SMR001397075', 'CS-0016802', 'C09769', 'Q27105860', '(2AS,4AS,5S,7BS)-4-((ACETYLOXY)METHYL)-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2A,4A,5,7B-TETRAHYDRO-1H-2,6-DIOXACYCLOPENT(CD)INDEN-1-ONE', '(2AS,4AS,5S,7BS)-4-((ACETYLOXY)METHYL)-5-(beta-D-GLUCOPYRANOSYLOXY)-2A,4A,5,7B-TETRAHYDRO-1H-2,6-DIOXACYCLOPENT(CD)INDEN-1-ONE', '(2aS-(2aalpha,4aalpha,5alpha,7balpha))-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent(cd)inden-4-ylmethyl acetate', '1H-2,6-Dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(?-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS,4aS,5S,7bS)-', 'Asperulosid', 'Asperuloside', 'Asperuloside', '14259-45-1']	414.116212	-2.2959999999999976	negative	mcebio	pluskal_mce_1D3_A4_id
DOHVAKFYAHLCJP-UHFFFAOYSA-N	DOHVAKFYAHLCJP	Nc1nc(=O)c2c([nH]1)c(Cc1cnccc1)c[nH]2	Nc1nc(=O)c2c([nH]1)c(Cc1cnccc1)c[nH]2	Peldesine (dihydrochloride)	['Peldesine (dihydrochloride)', 'Peldesine dihydrochloride', '2772702-10-8', 'HY-106934A', 'MS-24598', 'CS-0143734', 'F82787', 'BCX 34 (dihydrochloride)', '133432-71-0', 'Peldesine (dihydrochloride)', 'Peldesine (dihydrochloride)', '133432-71-0']	241.09636	0.8006400000000002	both	mcebio	pluskal_mce_1D3_A4_id
FQQIIPAOSKSOJM-UHFFFAOYSA-N	FQQIIPAOSKSOJM	CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1	CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1	Mebhydrolin	['Mebhydrolin', '524-81-2', 'Mebhydroline', '5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', 'Bexidal', '5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole', '9SUK9B7XVY', 'Mebhydrolin (INN)', 'NSC-757830', '5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole', '5-Benzyl-1,3,4,5-tetrahydro-2-methyl-2H-pyrido(4,3-b)indole', 'MEBHYDROLIN [INN]', '3-Benzyl-6-methyl-1,2,3,4-tetrahydro-.gamma.-carboline', 'Mebhidrolina', 'Mebhydrolinum', 'Mebhydrolin [INN:BAN]', 'Mebhydroline [INN-French]', 'Mebhydrolinum [INN-Latin]', 'Mebhidrolina [INN-Spanish]', 'EINECS 208-364-4', 'UNII-9SUK9B7XVY', '5-Benzyl-1,3,4,5-tetrahydro-2-methyl-2H-pyrido[4,3-b]indole', '1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)-', 'Bexidal (TN)', 'BAS 07119675', 'Enamine_003214', 'MEBHYDROLINE [MI]', 'MEBHYDROLIN [MART.]', 'Oprea1_493964', 'SCHEMBL29802', 'MEBHYDROLIN [WHO-DD]', 'MLS006011579', 'CHEMBL1625607', 'DTXSID5048558', 'HY-B1303A', 'CHEBI:135144', 'FQQIIPAOSKSOJM-UHFFFAOYSA-N', 'HMS1403C02', 'CCG-25295', 'AKOS000115947', 'DB13808', 'NSC 757830', 'NCGC00085849-02', 'MS-23933', 'SMR000097302', 'ST077696', 'SBI-0051644.P002', 'AB00053596', 'CS-0013654', 'FT-0737366', 'EN300-02843', 'D08161', 'AB00053596_15', 'Q1994982', 'BRD-K29713308-077-02-5', 'BRD-K29713308-077-03-3', 'BRD-K29713308-077-04-1', 'Z56841337', '5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole #', 'STL554133', 'Mebhydrolin', 'Mebhydrolin', '524-81-2']	276.162649	3.084950000000002	positive	mcebio	pluskal_mce_1D3_A4_id
IHLSBQVBFDTNTC-UHFFFAOYSA-N	IHLSBQVBFDTNTC	COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1ccccc1)o2	COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1ccccc1)o2	Moslosooflavone	['Moslosooflavone', '5-Hydroxy-7,8-dimethoxyflavone', '3570-62-5', '7-O-Methylwogonin', '5-hydroxy-7,8-dimethoxy-2-phenylchromen-4-one', '5-hydroxy-7,8-dimethoxy-2-phenyl-4h-chromen-4-one', 'SCHEMBL6070206', 'CHEMBL2235239', 'ACon1_000806', 'DTXSID80189221', 'HY-N2035', 'BDBM50595385', 'LMPK12111332', 'MFCD11656137', 'AKOS032948839', '7-O-Methylwogonin, analytical standard', 'NCGC00169341-01', 'AC-34722', 'MS-24282', 'DB-333040', 'CS-0018525', 'F17700', 'Moslosooflavone; 5-Hydroxy-7,8-dimethoxylflavone', 'BRD-K93000037-001-01-8', '4H-1-Benzopyran-4-one, 5-hydroxy-7,8-dimethoxy-2-phenyl-', 'FT-0698311', 'Moslosooflavone', 'Moslosooflavone', '3570-62-5']	298.084124	1.88702	positive	mcebio	pluskal_mce_1D3_A4_id
KORNTPPJEAJQIU-KJXAQDMKSA-N	KORNTPPJEAJQIU	C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3c4c(c[nH]c4ccc3)CC21	C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21	cabergoline	"['cabergoline', '81409-90-7', 'Dostinex', 'Cabaser', 'Cabergolina', 'Cabergolinum', 'Cabergolinum [Latin]', 'Cabergolina [Spanish]', 'FCE-21336', 'Velactis', 'FCE 21336', 'Caberlin', 'UNII-LL60K9J05T', '1-((6-Allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea', 'BRN 6020775', 'CHEBI:3286', 'LL60K9J05T', 'DTXSID6022719', 'Cabaseril', 'DTXCID502719', 'Cabergoline [USAN:USP:INN:BAN]', ""1-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea"", 'MFCD00867887', 'Cabergolinum (Latin)', '1-[(6-allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea', '(8R)-6-allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide', 'CABERGOLINE (MART.)', 'CABERGOLINE [MART.]', 'CABERGOLINE (USP-RS)', 'CABERGOLINE [USP-RS]', '(6aR,9R,10aR)-7-allyl-N-(3-(dimethylamino)propyl)-N-(ethylcarbamoyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide', '(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide', 'Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propenyl)-, (8-beta)-', 'Ergoline-8beta-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propenyl)-', 'CABERGOLINE (EP MONOGRAPH)', 'CABERGOLINE [EP MONOGRAPH]', 'Sogilen', 'CABERGOLINE (USP MONOGRAPH)', 'CABERGOLINE [USP MONOGRAPH]', 'Cabergoline (USAN:USP:INN:BAN)', 'CABERGOLINE (EMA EPAR VETERINARY)', 'CABERGOLINE [EMA EPAR VETERINARY]', 'Dostinex (TN)', '(8beta)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide', '1-[3-(dimethylamino)propyl]-3-ethyl-1-{[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]carbonyl}urea', 'Cabaser (TN)', 'CAS-81409-90-7', 'SR-05000001493', '(8R)-6-allyl-N-(3-(dimethylamino)propyl)-N-(ethylcarbamoyl)ergoline-8-carboxamide', '1-((6-allylergoline-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea', '1-[(6-allylergolin-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea', 'NCGC00167821-01', '(8beta)-N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propenyl)-ergoline-8-carboxamide', '(8beta)-N-(3-(dimethylamino)propyl)-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide', 'CG-101', 'CABERGOLINE [MI]', 'CABERGOLINE [INN]', 'CABERGOLINE [JAN]', 'CABERGOLINE [USAN]', 'GTPL37', 'CABERGOLINE [VANDF]', 'SCHEMBL42292', 'CABERGOLINE [WHO-DD]', 'BIDD:GT0775', 'Cabergoline (JAN/USP/INN)', 'CHEMBL1201087', 'Cabergoline, >=98% (HPLC)', 'CABERGOLINE [ORANGE BOOK]', 'G02CB03', 'N04BC06', 'KORNTPPJEAJQIU-KJXAQDMKSA-N', 'HMS2090A09', 'HMS3886H05', 'Tox21_112589', 'BDBM50426497', 's5842', ""1-Ethyl-3-(3'-dimethylaminopropyl)-3-(6'-allylergoline-8'beta-carbonyl)urea"", 'AKOS015961587', 'Tox21_112589_1', 'DB00248', 'FCE-21336FCE-21336', 'NCGC00344544-01', '(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-prop-2-en-1-ylergoline-8-carboxamide', 'AC-26126', 'Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propen-1-yl)-, (8beta)-', 'HY-15296', 'MS-28208', 'Cabergoline 1000 microg/mL in Acetonitrile', 'NS00001091', 'C08187', 'D00987', 'F17353', 'AB01275484-01', 'EN300-19767804', 'Q423308', 'SR-05000001493-1', 'SR-05000001493-2', 'BRD-K86882815-001-01-6', 'Cabergoline, European Pharmacopoeia (EP) Reference Standard', 'Cabergoline, United States Pharmacopeia (USP) Reference Standard', 'ETHYL4-METHYL-2-PYRIDIN-3-YL-1,3-THIAZOLE-5-CARBOXYLATE', '1-[(6-Allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)-propyl]-3-ethylurea', '6-allyl-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-ergoline-8beta-carboxamide', 'N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-allyl-ergoline-8beta-carboxamide', '(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', '(9R,10aR)-7-allyl-N-(3-(dimethylamino)propyl)-N-(ethylcarbamoyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide', '1-[3-(dimethylamino)propyl]-3-ethyl-1-[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carbonyl]urea', 'Cabergoline; 1-Ethyl-3-[3-(dimethylamino)propyl]-3-[[(6aR,9R,10aR)-7-(prop-2-enyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]carbonyl]urea', 'ERGOLINE-8.BETA.-CARBOXAMIDE, N-(3-(DIMETHYLAMINO)PROPYL)-N-((ETHYLAMINO)CARBONYL)-6-(2-PROPENYL)-', 'cabergoline', 'Cabergoline', '81409-90-7']"	451.294725	2.656060000000001	positive	mcebio	pluskal_mce_1D3_A5_id
ZIIUUSVHCHPIQD-UHFFFAOYSA-N	ZIIUUSVHCHPIQD	Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1	Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1	m-3M3FBS	['m-3M3FBS', '200933-14-8', '2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide', '2,4,6-Trimethyl-N-(3-(trifluoromethyl)phenyl)benzenesulfonamide', 'Benzenesulfonamide, 2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-', '2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide', 'MFCD00095824', 'm3M3FBS', 'SR-01000402381', 'Phospholipase', 'Tocris-1941', 'CBDivE_004794', 'GTPL5097', 'SCHEMBL1892651', 'CHEMBL1394135', 'CHEBI:92167', 'DTXSID90354009', 'HMS3268M12', 'HMS3412L22', 'HMS3676L22', 'N-(3-Trifluoromethylphenyl)-2,4,6-trimethylbenzenesulfonamide', '2,4,6-Trimethyl-N-(M-3-trifluoromethyl)phenyl)benzenesulfonamide', '2,4,6-trimethyl-N-(meta-3-trifluoromethylphenyl)benzenesulfonamide', 'STK097570', 'AKOS001292435', 'm-3M3FBS, >97% (HPLC)', 'SB83462', 'NCGC00025318-01', 'NCGC00025318-02', 'AS-79165', 'HY-19619', 'DB-045083', 'CS-0015976', 'S0982', 'EN300-01199', 'D94594', 'J-013004', 'SR-01000402381-1', 'SR-01000402381-2', 'BRD-K09635314-001-01-8', 'Z45636016', 'Phospholipase C Activator, m-3M3FBS - CAS 200933-14-8', '9013-93-8', '2,4,6-Trimethyl-N-(3-trifluoromethyl-phenyl)-benzenesulfonamide', '3M3FBS', 'FT-0643873', 'm-3M3FBS', 'm-3M3FBS', '200933-14-8']	343.085384	3.724000000000003	negative	mcebio	pluskal_mce_1D3_A5_id
WOSKHXYHFSIKNG-UHFFFAOYSA-N	WOSKHXYHFSIKNG	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O	Lenvatinib	"['Lenvatinib', '417716-92-8', 'E7080', '4-(3-chloro-4-(3-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide', 'E7080 (Lenvatinib)', 'Lenvatinib (E7080)', 'E-7080', 'ER-203492-00', 'E 7080', 'Lenvatinib free base', 'Kisplyx', 'UNII-EE083865G2', '4-{3-Chloro-4-[(Cyclopropylcarbamoyl)amino]phenoxy}-7-Methoxyquinoline-6-Carboxamide', '4-[3-Chloro-4-(cyclopropylaminocarbonyl)aminophenoxy]-7-methoxy-6-quinolinecarboxamide', 'CHEBI:85994', 'EE083865G2', 'CHEMBL1289601', 'DTXSID50194605', ""4-(3-chloro-4-(N'-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide"", '417716-92-8 (free base)', '4-(3-chloro-4-((cyclopropylaminocarbonyl)amino)phenoxy)-7-methoxy-6-quinolinecarboxamide', '4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide', '4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide', '4-(3-CHLORO-4-((CYCLOPROPYLCARBAMOYL)AMINO)PHENOXY)-7-METHOXYQUINOLINE-6-CARBOXAMIDE', ""N-(4-((6-CARBAMOYL-7-METHOXYQUINOLIN-4-YL)OXY)-2-CHLOROPHENYL)-N'-CYCLOPROPYLUREA"", '6-QUINOLINECARBOXAMIDE, 4-(3-CHLORO-4-(((CYCLOPROPYLAMINO)CARBONYL)AMINO)PHENOXY)-7-METHOXY-', 'Lenvatinib [USAN]', 'Lenvatinib [USAN:INN]', 'lenvatinibum', 'C21H19ClN4O4', '4-(3-Chloro-4-(cyclopropylaminocarbonyl)aminophenoxy)-7-methoxy-6-quinolinecarboxamide', 'LEV', 'Lenvatinib; E7080', 'LENVATINIB [MI]', 'Lenvatinib base- Bio-X', 'LENVATINIB [INN]', 'Lenvatinib (USAN/INN)', 'LENVATINIB [WHO-DD]', 'MLS006011239', 'SCHEMBL864638', 'GTPL7426', 'Multi-Kinase Inhibitor E7080', 'AMY9240', 'DTXCID50117096', 'EX-A249', 'L01XE29', 'WOSKHXYHFSIKNG-UHFFFAOYSA-N', 'BCPP000247', 'HMS3244A07', 'HMS3244A08', 'HMS3244B07', 'HMS3654A14', 'BCP01799', 'BDBM50331094', 'MFCD16038644', 'NSC755980', 'NSC800781', 's1164', 'AKOS025401742', 'BCP9000633', 'CCG-264842', 'CS-0109', 'DB09078', 'NSC-755980', 'NSC-800781', 'SB16580', 'NCGC00263198-01', 'NCGC00263198-04', 'NCGC00263198-07', 'AC-25047', 'AS-16203', 'BL164616', 'HY-10981', 'SMR004702999', 'NS00069283', 'SW219259-1', 'D09919', 'EN300-7418350', 'A825653', 'J-513372', 'Q6523413', 'BRD-K39974922-001-02-7', 'Z2235801899', '4-[3-chloranyl-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-quinoline-6-carboxamide', '4-[3-chloro-4-[[(cyclopropylamino)-oxomethyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide', '6-Quinolinecarboxamide, 4-(3-chloro-4-     (((cyclopropylamino)carbonyl)amino)phenoxy)-7-methoxy-', '6-QUINOLINECARBOXAMIDE, 4-(3-CHLORO-4-(((CYCLOPROPYLAMINO)CARBONYL)AMINO)PHENOXY)- 7-METHOXY-', '6-Quinolinecarboxamide, 4-[3-chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-; 4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide; E 7080; ER 203492-00; Lenvatinib; Lenvima', 'DB-070219', 'FT-0700727', '857890-39-2', 'Lenvatinib (mesylate)', 'LENVATINIB MESYLATE', 'Lenvima', 'lenvatinibMesylate', 'Lenvatinib mesilate', 'Lenvatinib mesylate [USAN]', 'E7080 MESYLATE', 'UNII-3J78384F61', 'E-7080 MESYLATE', 'CHEBI:85995', '857890-39-2 (mesylate)', '3J78384F61', 'Lenvatinib mesilate (JAN)', 'Lenvatinib mesylate (USAN)', ""N-(4-((6-Carbamoyl-7-methoxyquinolin-4-yl)oxy)-2-chlorophenyl)-N'-cyclopropylurea monomethanesulfonate"", 'LENVATINIB MESILATE [JAN]', '4-(3-chloro-4-(3-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide mesylate', '4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;methanesulfonic acid', '4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide monomethanesulfonate', 'Lenvima (TN)', 'E7080Mesylate', 'E7080 (mesylate)', 'Lenvatinib methanesulfonate', 'Lenvatinib mesylate- Bio-X', 'SCHEMBL865174', 'AMY385', 'CHEMBL2105704', 'DTXSID90235081', 'BCP11858', 'HY-10981A', 'LENVATINIB MESILATE [WHO-DD]', 'MFCD18633219', 'CCG-269873', 'SB16581', 'LENVATINIB METHANESULFONATE [MI]', 'LENVATINIB MESYLATE [ORANGE BOOK]', 'AC-30100', 'BL166696', 'DS-19245', 'CS-0030963', 'S5240', 'D09920', 'A900902', 'Q27158839', '4-(3-Chloro-4-(3-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide methanesulfonate', '6-carbamoyl-4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinolin-1-ium methanesulfonate', '6-Quinolinecarboxamide, 4-(3-chloro-4-(((cyclopropylamino)carbonyl)amino)phenoxy)- 7-methoxy-, methanesulfonate (1:1)', '6-QUINOLINECARBOXAMIDE, 4-(3-CHLORO-4-(((CYCLOPROPYLAMINO)CARBONYL)AMINO)PHENOXY)-7-METHOXY-, METHANESULFONATE (1:1)', 'methanesulfonic acid--4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide (1/1)', 'Lenvatinib', 'Lenvatinib (mesylate)', '857890-39-2']"	426.109483	1.82093	positive	mcebio	pluskal_mce_1D3_A5_id
WEENRMPCSWFMTE-UHFFFAOYSA-N	WEENRMPCSWFMTE	Cc1nc2c(cc1)ccc(C(Nc1ccccc1)c1ccccc1)c2O	Cc1nc2c(cc1)ccc(C(Nc1ccccc1)c1ccccc1)c2O	6964-62-1	['6964-62-1', 'NSC 66811', 'NSC66811', 'NSC-66811', '2-METHYL-7-[PHENYL(PHENYLAMINO)METHYL]-8-QUINOLINOL', '2-methyl-7-(phenyl(phenylamino)methyl)quinolin-8-ol', '8-Quinolinol,2-methyl-7-[phenyl(phenylamino)methyl]-', '2-methyl-7-[phenyl(phenylamino)methyl]quinolin-8-ol', '8-Hydroxy-2-methyl-7-[phenyl(phenylamino)methyl]quinoline', '7-[anilino(phenyl)methyl]-2-methylquinolin-8-ol', 'MDM2 Inhibitor II', 'MDM2 Antagonist II', 'CHEMBL210778', 'SCHEMBL1241576', 'BDBM31206', 'DTXSID30290119', 'BCP07490', 'MFCD08823776', 'AKOS003020553', 'AKOS016050521', 'SB73070', 'AS-68998', 'HY-14967', 'DS-009289', 'CS-0003665', 'M2390', 'VU0452053-1', 'L10087', '2-methyl-7-(phenyl-phenylamino)methyl) quinolin-8-ol', '6964-62-1', 'NSC 66811', '6964-62-1']	340.157563	4.014750000000003	missing	mcebio	pluskal_mce_1D3_A5_id
XKDZPQAMBMLCDQ-UHFFFAOYSA-N	XKDZPQAMBMLCDQ	O=C(Nc1nc2ccccc2[nH]1)c1cc(-n2cccc2)ccc1	O=C(Nc1nc2ccccc2[nH]1)c1cc(-n2cccc2)ccc1	MKI-1	['MKI-1', '1190277-80-5', 'N-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-1-yl)benzamide', 'N-(1H-benzimidazol-2-yl)-3-pyrrol-1-ylbenzamide', 'SCHEMBL21879706', 'EX-A4369', 'EiM08-10798', 'STK941540', 'STL467914', 'AKOS005670229', 'AKOS008877922', 'MS-24359', 'HY-137552', 'CS-0139947', 'G13838', 'N-(1H-benzo[d]imidazol-2-yl)-3-(1H-pyrrol-1-yl)benzamide', 'N-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-(1H-pyrrol-1-yl)benzamide', 'MASTL Kinase Inhibitor-1', 'MKI-1', 'MKI-1', '1190277-80-5']	302.116761	2.55215	both	mcebio	pluskal_mce_1D3_A5_id
FIVYCSWOCXEWSE-UHFFFAOYSA-N	FIVYCSWOCXEWSE	CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1	CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1	294623-49-7	['294623-49-7', 'L 006235', 'N-(1-((cyanomethyl)carbamoyl)cyclohexyl)-4-(2-(4-methylpiperazin-1-yl)thiazol-4-yl)benzamide', 'L006235', 'L-006235', 'Benzamide, N-[1-[[(cyanomethyl)amino]carbonyl]cyclohexyl]-4-[2-(4-methyl-1-piperazinyl)-4-thiazolyl]-', 'CHEMBL426819', 'L235', 'N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide', 'N-[1-[[(Cyanomethyl)amino]carbonyl]cyclohexyl]-4-[2-(4-methyl-1-piperazinyl)-4-thiazolyl]benzamide', 'L-006235-1', 'SCHEMBL6183485', 'BDBM19854', 'DTXSID90432735', 'BCP28510', 'EX-A4494', 'l-235', 'AKOS024457410', 'basic piperazine-containing compound, 1', 'NCGC00371088-01', 'MS-28607', 'DB-172885', 'HY-103352', 'CS-0027704', 'E76845', 'CRA-013783/L-006235', 'J-017526', 'L-006,235', 'N-[1-[[(Cyanomethyl)amino]carbonyl] cyclohexyl]-4-[2-(4-methyl-1-piperazinyl)-4-thiazo lyl]benzamide', 'N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide', '294623-49-7', 'L-006235', '294623-49-7']	466.215095	1.81904	both	mcebio	pluskal_mce_1D3_A5_id
CGJVMKJGKFEHTL-HSZRJFAPSA-N	CGJVMKJGKFEHTL	C=CC(=O)N1CCCC(n2nc(-c3cc(C(=O)Nc4cc(C)c(C(C)C)cc4)ccc3)c3c(N)ncnc32)C1	C=CC(=O)N1CCC[C@@H](n2nc(-c3cc(C(=O)Nc4cc(C)c(C(C)C)cc4)ccc3)c3c(N)ncnc32)C1	1407966-77-1	"['1407966-77-1', 'PF-06465469', 'PF 06465469', 'Discontinued See A191400', 'CHEMBL2179805', '3-[4-Amino-1-[(3R)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-N-[3-methyl-4-(1-methylethyl)phenyl]-benzamide', 'Discontinued See A191400""', 'SCHEMBL22223727', 'BDBM50399459', 'AKOS024458306', 'NCGC00379184-02', '(R)-3-[1-(1-Acryloylpiperidin-3-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isopropyl-5-methylphenyl)benzamide', 'MS-29699', 'DB-258010', 'HY-108691', 'CS-0029959', 'E98988', '(R)-3-(1-(1-acryloylpiperidin-3-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-N-(4-isopropyl-3-methylphenyl)benzamide', '3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide', '(R)-3-(1-(1-Acryloylpiperidin-3-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-N-(3-methyl-4-(1-methylethyl))benzamide', '1407966-77-1', 'PF-06465469', '1407966-77-1']"	523.269573	3.375330000000001	both	mcebio	pluskal_mce_1D3_A5_id
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N	WZOZEZRFJCJXNZ	COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21	cefoxitin	['cefoxitin', '35607-66-0', 'Cefoxitinum', 'Rephoxitin', 'Mefoxin', 'CEPHOXITIN', 'Cefoxitina', 'Cefoxitine', 'Mefoxitin', 'ceftoxitin', 'CFX', 'CHEBI:209807', 'UNII-6OEV9DX57Y', '6OEV9DX57Y', 'DTXSID1022764', 'J01DC01', 'Cefoxitine [INN-French]', 'Cefoxitinum [INN-Latin]', 'EINECS 252-641-2', 'Cefoxitina [INN-Spanish]', 'CHEMBL996', 'DTXCID002764', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'MK306', 'Cefoxitine (INN-French)', 'Cefoxitinum (INN-Latin)', 'Cefoxitina (INN-Spanish)', 'MK-306', 'CEFOXITIN (USP-RS)', 'CEFOXITIN [USP-RS]', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(Hydroxymethyl)-7-methoxy-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid carbamate (ester)', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, (6R-cis)-', 'Spectrum 001399', '(6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, (6R,7S)-', 'CAS-35607-66-0', 'NCGC00183034-01', 'Cefoxotin', 'Cefoxitin [USAN:INN:BAN]', '4kow', '(6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(Hydroxymethyl)-7-methoxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid carbamate (ester)', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-4-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-((thiophen-2-enyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-((carbamoyloxy)methyl)-7alpha-methoxy-7beta-((thiophen-2-yl)acetamido)-3,4-didehydrocepham-4-carboxylic acid', '3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7S)-', 'MFCD00072014', 'Spectrum_001399', 'CEFOXITIN [INN]', 'CEFOXITIN [MI]', 'Cefoxitin (USAN/INN)', 'CEFOXITIN [USAN]', 'Prestwick0_000832', 'Prestwick1_000832', 'Prestwick2_000832', 'Prestwick3_000832', 'Spectrum2_000676', 'Spectrum3_001491', 'Spectrum4_000153', 'Spectrum5_001145', 'CEFOXITIN [VANDF]', 'Epitope ID:116201', 'C06887', 'CEFOXITIN [WHO-DD]', 'SCHEMBL15971', 'BSPBio_000783', 'BSPBio_003101', 'KBioGR_000626', 'KBioSS_001879', 'DivK1c_000576', 'SPBio_000771', 'SPBio_002704', 'BPBio1_000863', 'CEFOXITIN [ORANGE BOOK]', 'GTPL10937', 'KBio1_000576', 'KBio2_001879', 'KBio2_004447', 'KBio2_007015', 'KBio3_002601', 'J01DA05', 'NINDS_000576', 'WZOZEZRFJCJXNZ-ZBFHGGJFSA-N', 'BCP09061', 'HY-B1825', 'Tox21_113009', 'BDBM50335563', 's5951', 'AKOS022185232', 'Tox21_113009_1', 'DB01331', 'DS-5384', 'IDI1_000576', 'NCGC00093351-06', '73356-24-8', 'SBI-0051927.P002', 'C3598', 'CS-0013876', 'NS00004232', '(6R,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-4-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-4-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-3-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion', 'D02345', 'EN300-7405307', 'A822898', 'Q2353907', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefoxitin', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2- carboxylic Acid', '(6R,7S)-3-{[(aminocarbonyl)oxy]methyl}-7-(methyloxy)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R-cis)-', 'Cenomycin', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-,(6R,7S)-', 'cefoxitin', 'Cefoxitin', '35607-66-0']	427.050792	0.0438900000000007	missing	mcebio	pluskal_mce_1D3_A5_id
VQHKDCUXFKNNMT-ODCIPOBUSA-O	VQHKDCUXFKNNMT	CC[N+]1(CC2=CCCCCCC2)CCC(NC(=O)C2c3c(ccc(Cl)c3)Oc3c2cc(Cl)cc3)CC1	CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3c(ccc(Cl)c3)Oc3c2cc(Cl)cc3)CC1	J-113863 cation, trans-	['J-113863 cation, trans-', 'J-113863 cation, cis-', 'CHEMBL331897', 'E449119QPL', '716313-11-0', 'Y99524800Z', '765882-14-2', 'Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichloro-9H-xanthen-9-yl)carbonyl)amino)-1-ethyl-, cis-', 'Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichloro-9H-xanthen-9-yl)carbonyl)amino)-1-ethyl-, trans-', 'UNII-E449119QPL', 'UNII-Y99524800Z', 'UCB 35625', 'cis-j-113863 cation', 'trans-j-113863 cation', 'SCHEMBL14454582', 'SCHEMBL26079466', 'SCHEMBL26181333', 'BDBM50451624', 'NCGC00378716-01', 'Q27276840', 'Q27294397', '353791-85-2', 'J-113863', 'J-113863, trans-', 'J 113863', '301648-08-8', 'J-113863, cis-', '202796-41-6', '202796-42-7', 'HD099HOT7H', 'CHEMBL277930', 'H942HGF14D', '1,4-TRANS-1-(1-CYCLOOCTEN-1-YLMETHYL)-4-[[(2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL]AMINO]-1-ETHYLPIPERIDINIUM IODIDE', '2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide', 'Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichloro-9H-xanthen-9-yl)carbonyl)amino)-1-ethyl-, iodide (1:1), cis-', 'Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichloro-9H-xanthen-9-yl)carbonyl)amino)-1-ethyl-, iodide (1:1), trans-', 'Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichloro-9H-xanthen-9-yl)carbonyl)amino)-1-ethyl-, iodide, cis-', 'Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichloro-9H-xanthen-9-yl)carbonyl)amino)-1-ethyl-, iodide, trans-', 'UNII-HD099HOT7H', 'UNII-H942HGF14D', '1,4-cis-1-(1-Cycloocten-1-ylmethyl)-4-[[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino]-1-ethylpiperidinium iodide', 'trans-j-113863', 'cis-j-113863', 'CHEMBL34626', 'SCHEMBL8184177', 'SCHEMBL8187807', 'SCHEMBL8189438', 'AKOS025295214', 'MS-30985', 'HY-103360', 'CS-0027742', 'F81765', 'J-017805', 'Q27279784', 'Q27279862', '342807-83-4', 'J-113863 cation, trans-', 'J-113863', '353791-85-2']	527.22266	6.592660000000008	positive	mcebio	pluskal_mce_1D3_A5_id
ZEOWTGPWHLSLOG-UHFFFAOYSA-N	ZEOWTGPWHLSLOG	Cc1c(-c2cc3c(cc2)c(-c2cn(C4CC4)nc2)n[nH]3)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	Cc1c(-c2cc3c(cc2)c(-c2cn(C4CC4)nc2)n[nH]3)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	FGFR1/DDR2 inhibitor 1	['FGFR1/DDR2 inhibitor 1', '2308497-58-5', '3-(3-(1-Cyclopropyl-1H-pyrazol-4-yl)-1H-indazol-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide', 'CHEMBL4534119', '3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide', 'starbld0000732', 'FGFR1', 'EX-A5043', 'BDBM50529770', 'AKOS040733156', 'ABM-497585', 'MS-29309', 'ZUN97585(FGFR1/DDR2 inhibitor 1)?', 'HY-114311', 'CS-0082049', 'E74901', '3-(3-(1-cyclopropyl-1h-pyrazol-4-yl)-1h-indazol-6-yl)-N-(3-(trifluoromethyl)phenyl)-4-methylbenzamide', 'FGFR1/DDR2 inhibitor 1', 'FGFR1/DDR2 inhibitor 1', '2308497-58-5']	501.177645	5.274620000000004	both	mcebio	pluskal_mce_1D3_A5_id
ZYTXTXAMMDTYDQ-DGEXFFLYSA-N	ZYTXTXAMMDTYDQ	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1(O)C(=O)CO	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO	vamorolone	['vamorolone', '13209-41-1', 'Agamree', '17,21-Dihydroxy-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione', 'Vamorolone [USAN]', 'VBP15', 'VBP-15 free alcohol', 'VBP 15', '16alpha-Methyl-9,11-dehydro Prednisolone', '8XP29XMB43', 'CHEMBL2348780', '(8S,10S,13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one', '(8S,10S,13S,14S,16R,17R)-17-Hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one', 'vamorolona', 'vamorolonum', 'UNII-8XP29XMB43', 'EINECS 236-177-8', 'VAMOROLONE [INN]', 'Vamorolone (USAN/INN)', 'VAMOROLONE [WHO-DD]', 'SCHEMBL143459', 'GTPL9247', 'AMY7535', 'DTXSID60927527', 'CHEBI:228304', 'BDBM50432396', 'AKOS027430312', '16a-Methyl-9,11-dehydro Prednisolone', 'DB15114', 'Pregna-1,4,9(11)-triene-3,20-dione, 17,21-dihydroxy-16-methyl-, (16.alpha.)-', 'MS-25588', 'DB-226160', 'HY-109017', 'CS-0030515', 'NS00052094', 'DEXAMETHASONE IMPURITY E [EP IMPURITY]', 'D11000', 'F82162', '16.ALPHA.-METHYL-9,11-DEHYDROPREDNISOLONE', 'J-006120', 'Q27089127', '17alpha,21-Dihydroxy-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione', '17,21-DIHYDROXY-16.ALPHA.-METHYLPREGNA-1,4,9(11)-TRIENE- 3,20-DIONE', '17.alpha.,21-Dihydroxy-16.alpha.-methylpregna-1,4,9(11)-triene-3,20-dione', 'DELTA-1,4,9(11)-PREGNATRIENE-17-ALPHA,21-DIHYDROXY-16-ALPHA-METHYL-3,20-DIONE', '17,21-Dihydroxy-16?-methyl-pregna-1,4,9(11)-triene-3,20-dione; Pregna-1,4,9(11)-triene-3,20-dione, 17,21-dihydroxy-16?-methyl- (6CI,7CI,8CI); 17?,21-Dihydroxy-16?-methylpregna-1,4,9(11)-triene-3,20-dione; VBP 15; Dexamethasone Impurity E', '16|A-Methyl-9,11-dehydro Prednisolone', 'VBP15VBP15', 'vamorolone', 'Vamorolone', '13209-41-1']	356.198759	2.752900000000001	negative	mcebio	pluskal_mce_1D3_A6_id
METKIMKYRPQLGS-UHFFFAOYSA-N	METKIMKYRPQLGS	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	atenolol	"['atenolol', '29122-68-7', 'Tenormin', 'Prenormine', 'Blokium', 'Myocord', 'Normiten', '(RS)-Atenolol', 'Duraatenolol', 'Betacard', 'Corotenol', 'Tenormine', 'Atehexal', 'Betablok', 'Cuxanorm', 'Juvental', 'Selobloc', 'Tenoblock', 'Antipressan', 'Atenblock', 'Farnormin', 'Internolol', 'Premorine', 'Vericordin', 'Anselol', 'Atcardil', 'Atecard', 'Atendol', 'Atereal', 'Evitocor', 'Hypoten', 'Ibinolo', 'Lotenal', 'Normalol', 'Prenolol', 'Stermin', 'Tenidon', 'Tenolol', 'Tenoprin', 'Tensimin', 'Vascoten', 'Wesipin', 'Alinor', 'Altol', 'Atenet', 'Ateni', 'Atenil', 'Aterol', 'Hipres', 'Noten', 'Oraday', 'Serten', 'Tredol', 'Uniloc', 'Xaten', 'Apo-Atenolol', 'Seles beta', 'Felo-Bits', 'Lo-ten', 'Atenolin', 'Atenomel', 'Blocotenol', 'Cardaxen', 'Cardiopress', 'Jenatenol', 'Panapres', 'Plenacor', 'Servitenol', 'Tenobloc', 'Aircrit', 'Betasyn', 'Ormidol', 'Prinorm', 'Unibloc', 'Loten', 'Atenol acis', 'Atenol Cophar', 'Atenol Fecofar', 'Atenol Heumann', 'Atenol Nordic', 'Atenol Quesada', 'Atenol Gador', 'Atenol Stada', 'Atenol-Mepha', 'Atenol-Wolff', 'Atenol Atid', 'Atenol ct', 'Atenol Genericon', 'Atenol Tika', 'Atenol Trom', 'Atenol von ct', 'Betatop Ge', 'Atenol-ratiopharm', 'Atenol AL', 'Atenol PB', 'Atenol GNR', 'Atenol MSD', 'Atenol NM Pharma', 'Atenololum', 'Scheinpharm Atenol', 'Atenol 1A pharma', '2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide', 'Tenormine [French]', '(r,s)-atenolol', 'Atenololum [INN-Latin]', 'ICI 66082', 'Novaten', 'Atcard', 'dl-Atenolol', 'ICI 66,082', 'Tenormin (TN)', '2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide', '1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol', '2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide', 'ICI-66082', '4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide', 'CCRIS 4196', '2-[4-(2-Hydroxy-3-isopropylaminopropoxy)phenyl]acetamide', 'HSDB 6526', 'UNII-50VV3VW0TI', 'EINECS 249-451-7', 'EINECS 262-544-7', '50VV3VW0TI', 'MFCD00057645', 'NSC-757832', 'BRN 2739235', 'CHEBI:2904', '60966-51-0', 'DTXSID2022628', 'Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-', 'Benzeneacetamide, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-', 'C07AB03', '2-(4-(2-Hydroxy-3-isopropylaminopropoxy)phenyl)acetamid', 'CHEMBL24', 'duratenol', '2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide', 'MLS000069622', 'DTXCID202628', 'Acetamide, 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)-', 'TENORETIC COMPONENT ATENOLOL', 'Atenolol [USAN:USP:INN:BAN:JAN]', 'ATENOLOL COMPONENT OF TENORETIC', 'NSC 757832', 'SMR000036768', 'Atenol', '2-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide', 'Atenololum (INN-Latin)', 'Teno-basan', 'ATENOLOL (MART.)', 'ATENOLOL [MART.]', 'ATENOLOL (USP-RS)', 'ATENOLOL [USP-RS]', 'ATENOLOL (EP MONOGRAPH)', 'ATENOLOL (USP IMPURITY)', 'ATENOLOL [EP MONOGRAPH]', 'ATENOLOL [USP IMPURITY]', 'ATENOLOL (USP MONOGRAPH)', 'ATENOLOL [USP MONOGRAPH]', 'Neatenol', 'Tensotin', '2-(P-(HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ACETAMIDE', '(+/-)-2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide', 'Atenolol (USAN:USP:INN:BAN:JAN)', '2-(P-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ACETAMIDE (RACEMATE)', '(+/-)-Atenolol', 'SR-01000000159', 'atenololo', '2-(4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl)acetamide', 'Artrenolol', '2-(4-(2-Hydroxy-3-(Isopropylamino)propoxy)phenyl)ethanamide', '4-(2-Hydroxy-3-[(1-methylethyl)amino]propoxy)benzeneacetamide', 'phenyl)acetamide', '2-(4-(2-hydroxy-3-((propan-2-yl)amino)propoxy)phenyl)acetamide', 'Atenolol [USAN:BAN:INN:JAN]', '(y)-Atenolol', 'Atenalol (RS)', 'Atenolol,(S)', '(?)-Atenolol', '(A+/-)-Atenolol', 'Tenoretic (Salt/Mix)', 'Atenolol (JAN/USP)', 'Spectrum_001364', 'ATENOLOL [HSDB]', 'ATENOLOL [USAN]', 'ATENOLOL [INN]', 'ATENOLOL [JAN]', 'ATENOLOL [MI]', 'ATENOLOL [VANDF]', 'Opera_ID_1283', 'Spectrum2_001411', 'Spectrum3_001448', 'Spectrum4_000435', 'Spectrum5_001509', 'ATENOLOL [WHO-DD]', 'ATENOLOL [WHO-IP]', 'A 7655', 'SCHEMBL4362', 'Lopac0_000121', 'Oprea1_448775', 'BSPBio_002915', 'GTPL548', 'KBioGR_000790', 'KBioSS_001844', 'MLS001066372', 'MLS001074163', 'MLS001304038', 'DivK1c_000057', 'SPECTRUM1501127', 'Atenolol (JP17/USP/INN)', 'SPBio_001482', 'ATENOLOL [ORANGE BOOK]', 'BDBM25753', 'HMS500C19', 'KBio1_000057', 'KBio2_001844', 'KBio2_004412', 'KBio2_006980', 'KBio3_002415', 'METKIMKYRPQLGS-UHFFFAOYSA-', ""4-[2'-Hydroxy-3'-(isopropylamino)propoxy]phenylacetamide"", 'C07AB11', 'Atenolol, 1mg/ml in Acetonitrile', 'ATENOLOLUM [WHO-IP LATIN]', 'NINDS_000057', '2-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-phenyl}acetamide', 'HMS1569L13', 'HMS1921H09', 'HMS2090I19', 'HMS2092D19', 'HMS2233E06', 'HMS3259K08', 'HMS3260I04', 'HMS3266K13', 'HMS3369B14', 'HMS3369D20', 'HMS3369P20', 'HMS3411G21', 'HMS3675G21', 'HMS3886G03', 'Pharmakon1600-01501127', '( inverted question mark)-Atenolol', 'BCP12899', 'Atenolol 1.0 mg/ml in Acetonitrile', 'Atenolol, >=98% (TLC), powder', 'Tox21_302426', 'Tox21_500121', '(+/-)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide', '2-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide', 'CCG-39010', 'GEO-03413', 'inverted exclamation markY98%,powder', 'NSC757832', 's4817', 'AKOS005111050', 'AC-8245', 'Atenolol, analytical reference material', 'DB00335', 'KS-5341', 'LP00121', 'NC00548', 'SDCCGSBI-0050109.P004', 'IDI1_000057', 'MRF-0000571', 'NCGC00015007-06', 'NCGC00015007-07', 'NCGC00015007-08', 'NCGC00015007-09', 'NCGC00015007-10', 'NCGC00015007-11', 'NCGC00015007-13', 'NCGC00015007-24', 'NCGC00024566-03', 'NCGC00024566-04', 'NCGC00024566-05', 'NCGC00024566-06', 'NCGC00024566-07', 'NCGC00255122-01', 'NCGC00260806-01', 'BA166036', 'HY-17498', 'SBI-0050109.P003', 'CAS-29122-68-7', 'EU-0100121', 'NS00010385', '2-(4-(2-hydroxy-3-(isopropylamino)propoxy)', 'BIM-0050109.0001', 'D00235', 'EN300-119532', 'O10469', 'AB00052208-13', 'AB00052208-15', 'AB00052208_16', 'L000116', 'Q411325', 'Q-200656', 'SR-01000000159-2', 'SR-01000000159-4', 'SR-01000000159-5', 'SR-01000000159-8', 'BRD-A20239487-001-02-5', 'BRD-A20239487-001-15-7', 'Atenolol, European Pharmacopoeia (EP) Reference Standard', 'Z1521553991', '2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenylacetamide', 'Atenolol, United States Pharmacopeia (USP) Reference Standard', '(RS)-2-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide', '(RS)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide', '2-(4-((2RS)-2-Hydroxy-3-((1-methylethyl)amino)propyloxy)phenyl)acetamide', 'Atenolol, Pharmaceutical Secondary Standard; Certified Reference Material', '2-[4-({(2R)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide', '106020-65-9', 'InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)', 'Atenolol Bp', '1309283-20-2', 'S-Atenolol-D7 (Iso-propyl-d7)', 'BBL009276', 'STK528649', 'DB-072177', 'DB-079552', 'FT-0662315', 'FT-0662316', 'FT-0693045', '(+)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide', '(+/-)-4-(2-Hydroxy-3-[(1-methylethyl)amino]propoxy)benzeneacetamide', '2-(4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)acetamide', 'atenolol', 'Atenolol', '29122-68-7']"	266.163043	-0.0650199999999993	positive	mcebio	pluskal_mce_1D3_A6_id
ZETBBVYSBABLHL-UHFFFAOYSA-N	ZETBBVYSBABLHL	Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2	Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2	SB 243213	['SB 243213', '200940-22-3', 'SB-243213', '5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide', 'R6MR8DB4PZ', 'SB-243213 free base', 'SB243213', 'CHEMBL14460', 'CHEBI:8980', 'SB243213A', '5-Methyl-1-((-2-((2-methyl-3-pyridyl)oxy)-5-pyridyl)carbamoyl)-6-trifluoromethylindoline', '1H-Indole-1-carboxamide, 2,3-dihydro-5-methyl-N-(6-((2-methyl-3-pyridinyl)oxy)-3-pyridinyl)-6-(trifluoromethyl)-', '5-Methyl-N-(6-((2-methylpyridin-3-yl)oxy)pyridin-3-yl)-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide', '5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide', 'AC1L9EKT', 'ZETBBVYSBABLHL-UHFFFAOYSA-N', '5-Methyl-n-(6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl)-6-(trifluoromethyl)-2,3-dihydro-1h-indole-1-carboxamide', 'starbld0000862', 'UNII-R6MR8DB4PZ', 'Pazopanib + Tyverb/Tykerb', 'SureCN677610', 'GTPL194', 'SCHEMBL677610', 'DTXSID0047323', 'BDBM50086065', 'AKOS040756054', 'HY-103112B', 'NCGC00247938-01', 'MS-27577', 'CS-0136899', 'NS00015697', 'SB-243,213', 'EN300-7545137', 'L000980', 'Q15410189', 'Z2037280305', '5-Methyl-6-trifluoromethyl-2,3-dihydro-indole-1-carboxylic acid [6-(2-methyl-pyridin-3-yloxy)-pyridin-3-yl]-amide', '5-methyl-N-(6-(2-methylpyridin-3-yloxy)pyridin-3-yl)-6-(trifluoromethyl)indoline-1-carboxamide', '5-methyl-N-[6-[(2-methyl-3-pyridyl)oxy]-3-pyridyl]-6-(trifluoromethyl)indoline-1-carboxamide', 'sb 243213 dihydrochloride', 'SB 243213 (hydrochloride)', 'SB 243213', 'SB 243213', '200940-22-3']	428.146011	3.594260000000002	both	mcebio	pluskal_mce_1D3_A6_id
YTGJWQPHMWSCST-UHFFFAOYSA-N	YTGJWQPHMWSCST	CC(S)C(=O)NCC(=O)O	CC(S)C(=O)NCC(=O)O	tiopronin	['tiopronin', '1953-02-2', 'N-(2-Mercaptopropionyl)glycine', 'Acadione', 'Thiopronine', 'Captimer', 'Mucolysin', 'Capen', 'Thiopronin', 'Tiopronine', 'Epatiol', 'Thiola', 'Sutilan', 'Thiosol', 'Glycine, N-(2-mercapto-1-oxopropyl)-', 'Thiolpropionamidoacetic acid', 'Tioglis', 'Vincol', '2-(2-sulfanylpropanoylamino)acetic acid', 'Tiopronin (Thiola)', 'Meprin (detoxicant)', 'N-(2-Mercapto-1-oxopropyl)glycine', 'Tiopronino', 'Tioproninum', '(2-Mercaptopropionyl)glycine', 'NSC-760416', 'C5W04GO61S', 'CCRIS 1935', 'DTXSID4023678', 'THIOLA EC', 'EINECS 217-778-4', 'Tiopronine [INN-French]', 'Tioproninum [INN-Latin]', '2-(2-sulfanylpropanamido)acetic acid', '2-(2-Mercaptopropanamido)acetic acid', 'Tiopronino [INN-Spanish]', 'BRN 1859822', 'CHEMBL1314', 'UNII-C5W04GO61S', 'alpha-mercaptopropionyl glycine', 'GLYCINE, N-(2-MERCAPTOPROPIONYL)-', 'DTXCID803678', 'N-(2-mercaptopropanoyl)glycine', 'MERCAPTOPROPIONYLGLYCINE-', 'CHEBI:32229', 'NSC 760416', 'NCGC00159422-02', 'NCGC00159422-04', 'Tiopronine (INN-French)', 'Tioproninum (INN-Latin)', 'Tiopronino (INN-Spanish)', 'TIOPRONIN (MART.)', 'TIOPRONIN [MART.]', 'Glycine, N-(2-mercapto-1-oxopropyl)- (9CI)', 'alpha-Mercaptopropionylglycine', 'CAS-1953-02-2', 'A-MERCAPTOPROPIONYL GLYCINE', '2 Mercaptopropionylglycine', '2-Mercaptopropionylglycine', 'tiopronina', 'Tiopronin [INN:DCF:JAN]', 'alpha Mercaptopropionylglycine', '2 Thiolpropionamidoacetic Acid', '2-Thiolpropionamidoacetic Acid', 'Tiopronin Base', 'Acid, 2-Thiolpropionamidoacetic', '2 Thiol propionamido acetic Acid', '2-Thiol-propionamido-acetic Acid', 'Acid, 2-Thiol-propionamido-acetic', '(S)-2-(2-Mercaptopropanamido)acetic Acid', 'Thiola (TN)', 'Tiopronin (JAN/INN)', 'TIOPRONIN [INN]', 'TIOPRONIN [JAN]', 'TIOPRONIN [MI]', 'TIOPRONIN [VANDF]', '2-mercapto-propionylglycine', 'TIOPRONIN [WHO-DD]', '(2-mercaptopropanoyl)glycine', 'SCHEMBL19989', 'MLS006010632', 'N-(2-Sulfanylpropanoyl)glycine', 'TIOPRONIN [ORANGE BOOK]', 'n-(2-mercaptopropionyl) glycine', 'N-(2-mercaptopropanoyl) glycine', 'G04BX16', 'Acadione; Capen; Epatiol; Vincol', '(+)-(2-Mercaptopropanoyl)glycine', '(-)-(2-Mercaptopropanoyl)glycine', 'HMS3264B11', 'HMS3655L15', 'Pharmakon1600-01506190', 'AMY39003', 'BCP13354', 'HY-B0373', '2-(2-Mercaptopropanamido)aceticacid', 'Tox21_111654', 'BDBM50020805', 'MFCD00004861', 'MFCD30157366', 'NSC760416', 's2062', '(2-Mercaptopropionylamino)acetic acid', 'AKOS015895408', 'N-(2-Mercaptopropionyl)glycine, 99%', 'Tox21_111654_1', 'AC-2087', 'CCG-214007', 'DB06823', '(2-Mercapto-propionylamino)-acetic acid', 'NCGC00159422-03', 'AS-12522', 'SMR001550282', 'SY262996', 'DB-352240', 'NS00005173', 'SW219206-1', 'T2614', 'Tiopronin, VETRANAL(TM), analytical standard', 'C73708', 'D01430', 'AB00376096_02', 'EN300-7408657', 'A813794', 'Q414456', 'SR-01000942263', 'J-012651', 'SR-01000942263-1', 'Tiopronin; 2-(2-Sulfanylpropanoylamino)acetic acid', 'Z2681891170', 'TIOPRONIN, Dextiopronin, Tiopronin (n-2-mercaptopropionyl glycine)', '1939-02-2', '2254742-22-6', '2254742-23-7', 'FT-0603530', 'FT-0653686', 'tiopronin', 'Tiopronin', '1953-02-2']	163.030314	-0.4945000000000004	missing	mcebio	pluskal_mce_1D3_A6_id
MMDUKUSNQNWVET-VYUBKLCTSA-N	MMDUKUSNQNWVET	O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12	Schaftoside	['Schaftoside', '51938-32-0', 'Apigenin-6-glucoside-8-arabinoside', '6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin', 'Shaftoside', 'apigenin 6-C-beta-D-glucopyranosyl-8-C-alpha-L-arabinopyranoside', '8alpha-L-arabinopyranosyl-6beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one', 'CHEBI:9047', 'SCHEMBL1425661', 'DTXSID201318298', 'HY-N0703', 'AKOS030573646', 'apigenin-6-c-glucoside-8-c-arabinoside', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one', 'AC-34871', 'AS-82969', '1ST158039', 'CS-0009719', 'Q27108250', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one', 'Schaftoside6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin; Shaftoside; apigenin 6-C-beta-D-glucopyranosyl-8-C-alpha-L-arabinopyranoside', 'Schaftoside', 'Schaftoside', '51938-32-0']	564.147906	-3.1594999999999995	both	mcebio	pluskal_mce_1D3_A6_id
DECIPOUIJURFOJ-UHFFFAOYSA-N	DECIPOUIJURFOJ	CCOc1cc2c(cc1)NC(C)(C)C=C2C	CCOc1cc2c(cc1)NC(C)(C)C=C2C	ethoxyquin	"['ethoxyquin', '91-53-2', '6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline', 'Ethoxyquine', 'Santoquin', 'Santoquine', 'Niflex', 'Antioxidant EC', 'Santoflex A', 'Santoflex AW', 'Stop-Scald', ""Dawe's nutrigard"", 'Nix-Scald', 'Nocrack AW', 'Quinol ED', '(-)-Normetazocine', 'Permanax 103', 'Aries Antox', 'Amea 100', 'Niflex D', 'Antage AW', 'Nocrac AW', 'Alterungsschutzmittel EC', 'Ethoxyquin [ISO]', 'Ethoxychin', 'Quinoline, 6-ethoxy-1,2-dihydro-2,2,4-trimethyl-', 'Usaf B-24', 'Santoquine (VAN)', '1,2-Dihydro-6-ethoxy-2,2,4-trimethylquinoline', '6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline', '6-ethoxy-2,2,4-trimethyl-1H-quinoline', '1,2-Dihydro-2,2,4-trimethyl-6-ethoxyquinoline', 'NSC-6795', 'Santoflex', 'Antox', '2,2,4-Trimethyl-6-ethoxy-1,2-dihydroquinoline', 'EMQ', 'EQ', '63301-91-7', 'DTXSID9020582', 'CHEBI:77323', '9T1410R4OR', '6-(ethyloxy)-2,2,4-trimethyl-1,2-dihydroquinoline', 'CAS-91-53-2', 'NCGC00016348-02', 'E324', 'DTXCID70582', 'Ethoxychin [Czech]', 'Ethyl 2,2,4-trimethyl-1,2-dihydro-6-quinolinyl ether', 'Caswell No. 427D', 'CCRIS 2513', 'HSDB 400', 'EINECS 202-075-7', '6-ETMDQ', 'EPA Pesticide Chemical Code 055501', 'SantoquinEQ', 'UNII-9T1410R4OR', 'AI3-17715', 'Prestwick_1064', 'Spectrum_001214', 'ETHOXYQUIN [MI]', 'ETHOXYQUIN [FCC]', 'Prestwick0_000765', 'Prestwick1_000765', 'Prestwick2_000765', 'Prestwick3_000765', 'Spectrum2_001384', 'Spectrum3_001423', 'Spectrum4_000404', 'Spectrum5_001530', 'ETHOXYQUIN [HSDB]', 'ETHOXYQUIN [MART.]', 'SCHEMBL21601', 'BSPBio_000810', 'BSPBio_003126', 'KBioGR_000668', 'KBioSS_001694', 'MLS001055488', 'BIDD:GT0822', 'DivK1c_000183', 'SPECTRUM1500998', 'SPBio_001368', 'SPBio_002749', 'BPBio1_000892', 'CHEMBL172064', 'HMS500J05', 'KBio1_000183', 'KBio2_001694', 'KBio2_004262', 'KBio2_006830', 'KBio3_002346', 'NSC6795', 'NINDS_000183', 'HMS1570I12', 'HMS1923K03', 'HMS2097I12', 'HMS3714I12', '1,2,4-trimethyl-6-ethoxyquinoline', 'HY-B1425', 'NSC 6795', '6-Ethoxy-1,2,4-trimethylquinoline', 'Tox21_110388', 'Tox21_201336', 'Tox21_300328', 'CCG-39002', 'Ethoxyquin, >=75% (capillary GC)', 'MFCD00023883', 's5369', 'STK772149', 'AKOS000121441', 'CS-8200', 'IDI1_000183', 'NCGC00016348-01', 'NCGC00016348-03', 'NCGC00016348-04', 'NCGC00016348-05', 'NCGC00016348-06', 'NCGC00016348-07', 'NCGC00016348-08', 'NCGC00016348-09', 'NCGC00016348-15', 'NCGC00090792-01', 'NCGC00090792-02', 'NCGC00090792-03', 'NCGC00090792-04', 'NCGC00090792-05', 'NCGC00254395-01', 'NCGC00258888-01', 'AC-11742', 'AS-14741', 'SMR000686069', 'DB-057260', 'Ethoxyquin, Vetec(TM) reagent grade, 75%', 'WLN: T66 BM CHJ C1 C1 E1 HO2', 'E 324', 'E0237', 'NS00009586', '2,4-Trimethyl-6-ethoxy-1,2-dihydroquinoline', '6-Ethoxy-2,4-trimethyl-1,2-dihydroquinoline', 'EN300-21213', 'Ethoxyquin, PESTANAL(R), analytical standard', 'F85585', '2,2, 4-Trimethyl-6-ethoxy-1,2-dihydroquinoline', '6-Ethoxy-1, 2-dihydro-2,2,4-trimethylquinoline', '6-Ethoxy-1,2-dihydro-2,2,4-trimethyl-Quinoline', '6-Ethoxy-2,2,4-trimethyl-1, 2-dihydroquinoline', 'A843964', 'SR-01000854319', 'J-010251', 'Q1657816', 'SR-01000854319-2', 'W-100306', 'BRD-K56792340-001-05-8', 'Z104494382', '6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline, 9CI, 8CI', 'A10AE280-05F4-4846-ACAE-D565B0D263A2', 'Ethyl 2,2,4-trimethyl-1,2-dihydro-6-quinolinyl ether #', '1,2-DIHYDRO-2,2,4-TRIMETHYLQUINOLIN-6-YL ETHYL ETHER', 'FT-0621107', 'FT-0673108', 'Ethoxyquin. Short expiry date due to chemical nature of component(s)', 'ethoxyquin', 'Ethoxyquin', '91-53-2']"	217.146664	2.794970000000001	positive	mcebio	pluskal_mce_1D3_A6_id
CPEUVMUXAHMANV-UHFFFAOYSA-N	CPEUVMUXAHMANV	COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1	COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1	Flubendazole	['Flubendazole', '31430-15-6', 'Flumoxane', 'Flubendazol', 'Fluvermal', 'Flubenol', 'Flubendazolum', 'Flumoxal', 'Methyl (5-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-yl)carbamate', 'Flumoxanal', 'NSC 313680', 'R 17,889', 'Methyl 5-(p-fluorobenzoyl)-2-benzimidazolecarbamate', 'CCRIS 4480', 'Flubendazole D3', 'R 17899', 'Flubendazol [INN-Spanish]', 'Flubendazolum [INN-Latin]', 'EINECS 250-624-4', 'NSC-313680', 'UNII-R8M46911LR', 'Methyl [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate', 'CHEBI:77095', '(5-(4-Fluorobenzoyl)-1H-benzimidazole-2-yl)carbamic acid methyl ester', 'R8M46911LR', 'Carbamic acid, (5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl)-, methyl ester', 'Methyl N-(5-(p-fluorobenzoyl)-2-benzimidazolyl)carbamate', 'DTXSID8023058', 'methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate', '2-BENZIMIDAZOLECARBAMIC ACID, 5-(p-FLUOROBENZOYL)-, METHYL ESTER', 'R-17889', 'R-17,889', 'MFCD00871999', 'NSC313680', 'CPD000466360', 'fluoromebendazole', 'Flubendazol (INN-Spanish)', 'Flubendazolum (INN-Latin)', 'methyl N-{5-[(4-fluorophenyl)carbonyl]-1H-1,3-benzodiazol-2-yl}carbamate', 'FLUBENDAZOLE (MART.)', 'FLUBENDAZOLE [MART.]', 'FLUBENDAZOLE (EP MONOGRAPH)', 'FLUBENDAZOLE [EP MONOGRAPH]', 'SMR000466360', 'C16H12FN3O3', 'SR-01000759412', 'methyl (5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl)carbamate', 'Flicum', 'Flubendazole [USAN:INN:BAN]', 'methyl {6-[(4-fluorophenyl)carbonyl]-1H-benzimidazol-2-yl}carbamate', 'ZELCOM', 'Flubendazole (Flutelmium)', 'FLUBENDAZOLE [MI]', 'Flubendazole (USAN/INN)', 'FLUBENDAZOLE [INN]', 'FLUBENDAZOLE [USAN]', 'MLS000759477', 'MLS001424042', 'MLS006010905', 'FLUBENDAZOLE [WHO-DD]', 'SCHEMBL167185', 'DTXCID003058', 'CHEMBL1454946', 'P02CA05', 'Flubendazole for system suitability', 'HMS2051A18', 'HMS2090I16', 'HMS3393A18', 'HMS3714D06', 'BCP34258', 'HY-B0294', 's1837', 'AKOS015894917', 'AKOS015960439', 'AC-8716', 'CCG-100887', 'CCG-267614', 'DB08974', 'NC00137', 'NCGC00246966-01', 'NCGC00246966-03', 'NCGC00246966-12', 'AS-12271', 'F0825', 'NS00008198', 'D04200', 'D70276', 'AB00639981-06', 'AB00639981-08', 'AB00639981_09', 'EN300-7361973', 'Flubendazol, VETRANAL(TM), analytical standard', 'A820846', 'Q241992', 'Flubendazole, Antibiotic for Culture Media Use Only', 'Q-201119', 'SR-01000759412-4', 'SR-01000759412-5', 'Methyl [5-(4-Fluorobenzoyl)benzimidazol-2-yl]carbamate', 'Z2037280409', 'Flubendazol, European Pharmacopoeia (EP) Reference Standard', 'methyl(5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl)carbamate', 'methyl 5-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-ylcarbamate', 'methyl N-[5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate', '[5-(4-Fluorobenzoyl)benzimidazol-2-yl]carbamic Acid Methyl Ester', 'Methyl (5-(4-fluorobenzoyl)-1H-benzo-[d]imidazol-2-yl)carbamate', 'methyl (6-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-yl)carbamate', 'methyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'Carbamicacid, [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-methylester', 'N-{5-[(4-Fluorophenyl)carbonyl]benzimidazol-2-yl}methyloxymethanamide', 'Carbamic acid, N-[5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-, methyl ester', 'Flubendazole for system suitability, European Pharmacopoeia (EP) Reference Standard', 'N-[6-[(4-fluorophenyl)-oxomethyl]-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'NSC 313680; NSC313680; NSC-313680; R 17899; R17899; R-17899', 'ACT02027', 'FT-0626436', 'Flubendazole', 'Flubendazole', '31430-15-6']	313.086269	2.19285	both	mcebio	pluskal_mce_1D3_A6_id
AHOUBRCZNHFOSL-YOEHRIQHSA-N	AHOUBRCZNHFOSL	Fc1ccc(C2CCNCC2COc2cc3c(cc2)OCO3)cc1	Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1	paroxetine	['paroxetine', '61869-08-7', 'Paxil', 'Frosinor', 'Casbol', 'Motivan', 'PaxPar', 'Paxil CR', 'Paxetil', 'Paroxetina', 'Paroxetinum', 'Seroxat', 'Aropax', 'Paroxetinum [INN-Latin]', 'Paroxetina [INN-Spanish]', 'BRL 29060', 'Arketis', 'Besitram', 'Daparox', 'Oxetine', 'Parogen', 'Xetanor', 'Arotin', 'BRL-29060', '(-)-Paroxetine', 'FG 7051', '(3s,4r)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine', '(-)3s,4r-paroxetine', 'FG-7051', '(-)-(3S,4R)-4-(p-Fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine', '(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine', '(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine', 'UNII-41VRH5220H', 'CHEBI:7936', '(+/-)-Paroxetine', 'DTXSID3023425', '41VRH5220H', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3S,4R)-', 'Paroxetine, (+/-)-', 'CHEMBL490', 'Paroxetine, trans-(+/-)-', '(-)-(3S,4R)-4-(p-Fluorophenyl)-3-((3,4-methylenedioxy)phenoxy)methyl)piperidine', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3S-trans)-', '32Q7TW8BX7', 'DTXCID703425', 'HSDB 7175', '(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine', 'Paroxetinum (INN-Latin)', 'Paroxetina (INN-Spanish)', '(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine', 'PAROXETINE (MART.)', 'PAROXETINE [MART.]', '110429-35-1', 'Paroxetine (TN)', '130855-15-1', 'Paroxetine [USAN:INN:BAN]', 'CHEMBL1708', '(-)-TRANS-4-(P-FLUOROPHENYL)-3-((3,4-(METHYLENEDIOXY)PHENOXY)METHYL)PIPERIDINE', '(3S,4R)-3-((1,3-BENZODIOXOL-5-YLOXY)METHYL)-4-(4-FLUOROPHENYL)PIPERIDINE', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3R,4S)-rel-', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, trans-', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, trans-(+/-)-', 'Rel-(3R,4S)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine', 'PAROXETINE HCL HEMIHYDRATE', 'CAS-61869-08-7', 'Paroxetine (USP/INN)', '3h-paroxetine', 'Paroxetine.HCl', 'piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S,4R)-', 'Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S-trans)-', 'NCGC00182968-01', '8PR', 'Paroxetinum (Latin)', 'NNC-20-7051', 'Spectrum_001752', 'PAROXETINE [MI]', 'SpecPlus_000788', 'PAROXETINE [INN]', 'Prestwick3_000851', 'Spectrum5_001665', 'PAROXETINE [USAN]', 'PAROXETINE [VANDF]', 'PAROXETINE [WHO-DD]', 'UNII-32Q7TW8BX7', 'SCHEMBL27799', 'BSPBio_000861', 'KBioSS_002232', 'BIDD:GT0673', 'DivK1c_006884', 'BPBio1_000949', 'GTPL4790', 'BDBM22416', 'KBio1_001828', 'KBio2_002232', 'KBio2_004800', 'KBio2_007368', 'N06AB05', 'HMS2090H05', 'Tox21_113123', 'BDBM50331515', '(-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)piperidine', 'AKOS015888636', 'Tox21_113123_1', 'AC-8185', 'DB00715', 'SDCCGSBI-0051908.P003', '(-)-trans-4-(p-fluorophenyl)-3-[[3,4-(methylenedioxy)phenoxy]methyl]-piperidine', '(3S-trans)-3-[(1,3-Benzodioxol-5-yl-oxy)methyl]-4-(4-fluorophenyl)piperidine', 'NCGC00025355-02', 'NCGC00025355-03', 'NCGC00025355-04', 'NCGC00025355-05', 'NCGC00025355-06', 'NCGC00025355-07', 'NCGC00025355-08', 'NCGC00025355-09', 'NCGC00025355-12', 'NCGC00025355-22', 'NCGC00025355-23', 'SBI-0051908.P002', 'HY-122272', 'AB00514724', 'CS-0083299', 'NS00000037', 'C07415', 'D02362', 'EN300-150199', 'AB00053704-21', 'AB00053704_22', 'AB00053704_23', 'paroxetine hydrochloride (anhydrous or hemihydrate)', 'Q408471', 'BRD-K37991163-003-02-7', 'BRD-K37991163-050-05-1', '(3S,4R)-3-[(1,3-dioxaindan-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine', 'Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-,(3S,4R)-', '[3H]Paroxetine', 'Paroxetine Hydrochloride Anhydrous EP Impurity E', '78246-49-8', 'Paroxetine (hydrochloride)', 'Paroxetine hydrochloride', 'Paroxetine Hcl', 'Paroxat', '(3S,4R)-3-((Benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine hydrochloride', 'C19H21ClFNO3', 'Paroxetine hydrochloride [USP]', 'BRL29060A', 'Paroxetine Hydrochloride Anhydrous', 'Paroxetine hydrochloride hemihydrate', 'NSC-758654', '5V22ESA4MA', '3I3T11UD2S', 'Paroxetine hydrochloride, (+/-)-', 'Paroxetine hydrochloride hemihydrate (MW = 374.83)', '130855-16-2', 'Paroxetine hydrochloride, trans-(+/-)-', 'S3005', 'Paxil (TN)', '(-)-(3S,4R)-4-(p-Fluorophenyl)-3-((3,4-methylenedioxy)phenoxy)-methyl)piperidine hydrochloride', '(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrochloride', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, hydrochloride, (3S-trans)-', 'Aropax 20', 'Paroxetine hydrochloride (USP)', 'BRL 29060 hydrochloride', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, hydrochloride, trans-', 'trans-(+/-)-3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine hydrochloride', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, hydrochloride (1:1), (3R,4S)-rel-', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, hydrochloride, (3R,4S)-rel-', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, hydrochloride, trans-(+/-)-', 'BRL 29060A', 'SDB 7175', 'MFCD03658863', 'UNII-3I3T11UD2S', 'MFCD00797405', 'Paroxetine, HCl', 'BRL29060 hydrochloride', 'UNII-5V22ESA4MA', '(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine hydrochloride', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, hydrochloride, (3S,4R)-', 'SCHEMBL33348', 'MLS002222322', 'SPECTRUM1504085', 'CHEBI:7944', 'Paroxetine for system suitability', 'DTXSID50228914', 'HMS1922B11', 'Pharmakon1600-01504085', '(-)-trans-paroxetine hydrochloride', 'HY-B0492', 'Tox21_500095', 'CCG-39866', 'HB0478', 'NSC758654', 'AKOS015849162', 'AKOS015907108', 'KS-5097', 'LP00095', 'NSC 758654', '(3S,4R)-(-)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine Hydrochloride', 'NCGC00093597-01', 'NCGC00260780-01', 'PAROXETINE HYDROCHLORIDE [WHO-DD]', '(3S-TRANS)-3-[(1,3-BENZODIOXOL-5-YLOXY)METHYL]-4-(4-FLUOROPHENYL)PIPERIDINE HYDROCHLORIDE', 'BP164263', 'PAROXETINE HYDROCHLORIDE, ANHYDROUS', 'SMR001307264', 'EU-0100095', 'P1977', 'SW197457-4', 'D05374', 'D70630', 'EN300-124073', 'PAROXETINE HYDROCHLORIDE ANHYDROUS [MI]', '110429-35-1(hemihydrate) 61869-08-7', 'A833457', 'A839376', 'SR-01000759305', 'SR-01000759305-6', 'Q27257245', 'Z1557492145', '(-)-trans-4-(-4-fluorophenyl)-3-(3,4-methylenedioxy-phenoxymethyl)-piperidine hydrochloride', '(-)-trans-4-(-4-fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-piperidine hydrochloride', '(-)-trans-4-(4-fluorophenyl)-3-(3,4-methylene dioxyphenoxymethyl)-piperidine hydrochloride', '(3S,4R)-3-((BENZO[D][1,3]DIOXOL-5-YLOXY)METHYL)-4-(4-FLUOROPHENYL)PIPERIDINE HCL', '(3S,4R)-3-((Benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidinehydrochloride', '(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydrochloride', '(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrochloride', '(3S,4R)-3-[(1,3-dioxaindan-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrochloride', '(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-piperidine hydrochloride', '(3s-trans)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrochlorid', 'Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S,4R)-, hydrochloride (1:1)', 'BRL29060 hydrochloride; BRL29060A', 'paroxetine', 'Paroxetine (hydrochloride)', '78246-49-8']	329.142722	1.88456	positive	mcebio	pluskal_mce_1D3_A6_id
ZLIBICFPKPWGIZ-UHFFFAOYSA-N	ZLIBICFPKPWGIZ	Cc1cc(C)nc(Nc2ccccc2)n1	Cc1cc(C)nc(Nc2ccccc2)n1	Pyrimethanil	['Pyrimethanil', '53112-28-0', '4,6-dimethyl-N-phenyl-2-pyrimidinamine', '4,6-dimethyl-N-phenylpyrimidin-2-amine', 'Pyrimethanil [ISO]', '2-Anilino-4,6-dimethylpyrimidine', '2-Pyrimidinamine, 4,6-dimethyl-N-phenyl-', 'Scala', '6IA5HP6C8Z', '4,6-dimethyl-N-phenyl-pyrimidin-2-amine', 'CHEBI:8674', 'DTXSID8034877', 'MFCD00172113', 'N-(4,6-dimethylpyrimidin-2-yl)aniline', 'Pyrimethanil 100 microg/mL in Methanol', 'Pyrimethanil 10 microg/mL in Cyclohexane', 'SN 100309', '4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine', 'HSDB 6916', 'UNII-6IA5HP6C8Z', 'Mythos', 'Pyrimethanil, BSI', 'MUK', 'BARIUMSELENATE', 'Peakdale1_000145', 'PYRIMETHANIL [MI]', 'PYRIMETHANIL [HSDB]', 'SCHEMBL20817', 'CHEMBL540677', 'DTXCID6014877', 'HMS518G13', 'HY-B2033', 'Tox21_300808', 'STK693289', 'AKOS005604858', 'DS-0891', 'NCGC00164307-01', 'NCGC00164307-02', 'NCGC00164307-03', 'NCGC00254712-01', 'Pyrimethanil 1000 microg/mL in Toluene', 'AC-12527', 'CAS-53112-28-0', 'DB-052261', 'SN-100309', 'ZK 100309', 'AM20060659', 'CS-0014128', 'NS00000363', 'EN300-651703', 'O11144', 'Pyrimethanil, PESTANAL(R), analytical standard', '12B-067', 'A829404', 'Q7263600', 'Z285675722', 'Dynmethanil', 'FT-0630658', 'N-(4,6-dimethyl-2-pyrimidinyl)-N-phenylamine', 'Pyrimethanil', 'Pyrimethanil', '53112-28-0']	199.110947	1.9664	positive	mcebio	pluskal_mce_1D3_A6_id
KFLQGJQSLUYUBF-WOJBJXKFSA-N	KFLQGJQSLUYUBF	COCC(Cc1cc(OC)c(OC)cc1)C(COC)Cc1cc(OC)c(OC)cc1	COC[C@@H](Cc1cc(OC)c(OC)cc1)[C@@H](COC)Cc1cc(OC)c(OC)cc1	Phyllanthin	"['Phyllanthin', '10351-88-9', 'UNII-75O1TFF47Z', 'NSC-619043', '75O1TFF47Z', 'NSC619043', 'CHEBI:8177', 'NSC 619043', '4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene', 'NCI60_005684', ""Benzene, 1,1'-(2,3-bis(methoxymethyl)-1,4-butanediyl)bis(3,4-dimethoxy-, (S-(R*,R*))-"", 'PHYLLANTHIN (USP-RS)', 'PHYLLANTHIN [USP-RS]', 'BUTANE, 1,4-DIMETHOXY-2,3-DIVERATRYL-, (2S,3S)-(+)-', ""BENZENE, 1,1'-((2S,3S)-2,3-BIS(METHOXYMETHYL)-1,4-BUTANEDIYL)BIS(3,4-DIMETHOXY-"", 'AC1L7DK7', 'Phyllanthin, analytical standard', 'CHEMBL1253999', 'Tetra-O-methylsecoisolariciresinol', 'KFLQGJQSLUYUBF-WOJBJXKFSA-N', 'DTXSID001319088', 'HY-N4107', 'AKOS032948449', ""3,3',4,4',9,9'-Hexamethoxylignan"", 'MS-27324', 'CS-0032115', 'A1-06840', 'PHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS)', 'Q27107847', 'PHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS) [DSC]', 'Phyllanthin, United States Pharmacopeia (USP) Reference Standard', '4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene', 'Phyllanthin', 'Phyllanthin', '10351-88-9']"	418.235539	2.07234	positive	mcebio	pluskal_mce_1D3_A6_id
ZBLBFNKPCNPVLW-UHFFFAOYSA-N	ZBLBFNKPCNPVLW	NCc1cc(Cl)c(Oc2cc3c(cc2)COB3O)cc1	NCc1cc(Cl)c(Oc2cc3c(cc2)COB3O)cc1	AN-3485	['AN-3485', '1213827-99-6', '[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine', '6-(4-(Aminomethyl)-2-chlorophenoxy)benzo[c][1,2]oxaborol-1(3H)-ol', 'CHEMBL3546192', 'SCHEMBL12446579', 'MFCD25977112', 'AKOS040732431', 'CID 56929796', 'HY-18325', 'WS-01184', 'CS-0007432', 'E72257', '6-(4-(Aminomethyl)-2-chlorophenoxy)benZo[c][1,2]oxaborol-1(3H)-ol (An-3485)', 'AN-3485', 'AN-3485', '1213827-99-6']	289.067701	0.7744599999999999	missing	mcebio	pluskal_mce_1D3_A7_id
DCHROQCNJDJPGN-UHFFFAOYSA-N	DCHROQCNJDJPGN	CS(=O)(=O)c1nccc(CNC(=O)c2c3cnn(-c4ccc(F)cc4)c3cnc2)c1	CS(=O)(=O)c1nccc(CNC(=O)c2c3cnn(-c4ccc(F)cc4)c3cnc2)c1	CCR1 antagonist 9	['CCR1 antagonist 9', '1220026-26-5', 'CCR1 inhibitor 19e', 'CHEMBL4441094', '1-(4-fluorophenyl)-N-[(2-methylsulfonylpyridin-4-yl)methyl]pyrazolo[3,4-c]pyridine-4-carboxamide', 'SCHEMBL567795', 'DCHROQCNJDJPGN-UHFFFAOYSA-N', 'BDBM50508186', 'AKOS040732741', '1-(4-Fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid (2-methanesulfonyl-pyridin-4-ylmethyl)-amide', 'MS-27490', 'HY-124759', 'CS-0087606', 'G17213', '1-(4-fluorophenyl)-N-[(2-methanesulfonylpyridin-4-yl)methyl]pyrazolo[3,4-c]pyridine-4-carboxamide', 'CCR1 antagonist 9', 'CCR1 antagonist 9', '1220026-26-5']	425.095789	1.4522399999999998	both	mcebio	pluskal_mce_1D3_A7_id
OSAMZQJKSCAOHA-CWRQMEKBSA-N	OSAMZQJKSCAOHA	Cc1c(OCC2COC(Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1	Cc1c(OC[C@@H]2CO[C@@](Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1	PC945	['PC945', 'Opelconazole', '1931946-73-4', 'Opelconazole(inn)', 'Opelconazole [USAN]', 'PC-945', 'UNII-45LU8Q6ASU', '45LU8Q6ASU', 'D-Threo-pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-((4-(4-(4-(((4-fluorophenyl)amino)carbonyl)phenyl)-1-piperazinyl)-2-methylphenoxy)methyl)-1-(1H-1,2,4-triazol-1-yl)-', 'CHEMBL4650362', 'SCHEMBL17807161', 'GLXC-25375', 'WHO 11612', 'AKOS040733978', 'MS-31101', 'HY-117766', 'CS-0067758', 'G17501', '(62 R,64 R)-62 -(2,4-difluorophenyl)-N-(4-fluorophenyl)-33 - methyl-4-oxa-2(1,4)-piperazina-8(1)-(1,2,4)triazola6(4,2)-oxolana-1(1),3(1,4)-dibenzenaoctaphane-14 - carboxamide', '4-(4-(4-(((3R,5R)-5-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-5-(2,4-DIFLUOROPHENYL)TETRAHYDROFURAN-3-YL)METHOXY)-3-METHYLPHENYL)PIPERAZIN-1-YL)-N-(4-FLUOROPHENYL)BENZAMIDE', '4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-(4-fluorophenyl)benzamide', 'PC945', 'PC945', '1931946-73-4']	682.287924	4.825350000000005	both	mcebio	pluskal_mce_1D3_A7_id
OWZREIFADZCYQD-NSHGMRRFSA-N	OWZREIFADZCYQD	CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1	CC1(C)[C@H](C(=O)O[C@H](C#N)c2cc(Oc3ccccc3)ccc2)[C@@H]1C=C(Br)Br	deltamethrin	['deltamethrin', 'Decamethrin', '52918-63-5', 'Decis', 'Decamethrine', 'DeltaGard', 'Esbecythrin', 'Stricker', 'Suspend', 'Butox', 'Zorcis', 'New Musigie', 'K-Othrin', 'K-Obiol', 'Phagase 1', 'Deltamethrine', 'Crackdown', 'Deltacide', 'Deltagran', 'Glossinex 200', 'Butoss', 'Cislin', 'K-Othrine', 'Decis 0.5ULV', 'Decis 1.5ULV', 'Decis 2.5ULV', 'Deltashield', 'Ballistic', 'CCRIS 3704', 'Scalibor', 'Decis Options', 'HSDB 6604', 'Cropro D-Sect', 'Nrdc 161', 'IPO 8831', 'EINECS 258-256-6', 'UNII-2JTS8R821G', 'EPA Pesticide Chemical Code 978051', '2JTS8R821G', 'CHEBI:4388', 'DTXSID8020381', 'AI3-29279', 'DTXCID20381', '(S)-alpha-Cyano-3-phenoxybenzyl (1R)-cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate', 'Deltamethrin (BAN)', 'Deltamethrin [BAN]', '(1R-(1alpha(S*),3alpha))-Cyano(3-phenoxyphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate', '(S)-alpha-Cyano-3-phenoxybenzyl (1R,3R)-3-(2,2-dibromovinyl)-2,2-dimethyl-cyclopropan-1-carboxylate', '(S)-alpha-Cyano-3-phenoxybenzyl-(1R)-cis-3-(2,2-dibromovinyl)-2,2-dimethyl-cyclopropane carboxyate', '(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate', '3-(2,2-Dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid, cyano(3-phenoxy-phenyl)-, methyl ester', 'Cyclopropanecarboxylic acid, 3-(2,2-dibromoethenyl)-2,2-dimethyl-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3R)-', 'RUP 987', 'Deltamethrin 10 microg/mL in Cyclohexane', 'Deltamethrin 100 microg/mL in Cyclohexane', 'OMS 1988', 'FMC 45498', 'DELTAMETHRIN (IARC)', 'DELTAMETHRIN [IARC]', 'Dekametrin', 'DELTAMETHRIN (MART.)', 'DELTAMETHRIN [MART.]', 'RU 22974', '(s)-alpha-cyano-3-phenoxybenzyl (1r,3r)-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate', '(S)-alpha-Cyano-3-phenoxybenzyl (1R,3S)-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate', '(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate', 'alpha-Cyano-3-phenoxybenzyl (1R-(1alpha(S*),3alpha))-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate', 'Deltamethrin, analytical standard', 'Deltametryna [Polish]', 'Dekametrin (Hungarian)', 'Deltametryna', 'Deltamethrin [BSI:ISO]', 'Deltamethrine [ISO-French]', '(S)-cyano[3-(phenyloxy)phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate', 'Cyclopropanecarboxylic acid, 3-(2,2-dibromoethenyl)-2,2-dimethyl-,(S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3R)-', 'CAS-52918-63-5', 'Delta-methrin', 'Scalibor (veterinary)', 'Deltamethrin, >=98%', 'DELTAMETHRIN [MI]', 'DELTAMETHRIN [ISO]', 'DELTAMETHRIN [HSDB]', 'DELTAMETHRIN [INCI]', 'Pesticide Code: 097805', 'Scalibor [veterinary] (TN)', 'SCHEMBL22196', 'Deltamethrin impurity standard', 'BIDD:ER0143', 'DELTAMETHRIN [WHO-DD]', 'CHEMBL1593566', 'OWZREIFADZCYQD-NSHGMRRFSA-', 'OWZREIFADZCYQD-NSHGMRRFSA-N', 'HY-B1971', 'Tox21_201432', 'Tox21_303009', 'JMC 45498', 'AKOS015895185', 'DB13600', 'KS-5078', 'USEPA/OPP Pesticide Code: 097805', 'NCGC00163904-01', 'NCGC00163904-02', 'NCGC00163904-03', 'NCGC00256465-01', 'NCGC00258983-01', '62229-77-0', 'Cyclopropanecarboxylic acid, 3-(2,2-dibromoethenyl)-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester, (1R-(1-alpha(S*),3-alpha))-', 'DB-310538', 'CS-0014071', 'D4775', 'Deltamethrin 1000 microg/mL in Acetonitrile', 'NS00009182', 'D07785', 'D90330', 'Deltamethrin, PESTANAL(R), analytical standard', 'A829307', 'Q422257', 'Deltamethrin, certified reference material, TraceCERT(R)', '[(S)-cyano-[3-(phenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethy', '(1R,3R)-((S)-cyano(3-phenoxyphenyl)methyl) 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate', '(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethyl-1-cyclopropanecarboxylic acid [(S)-cyano-(3-phenoxyphenyl)methyl] ester', '(1R,3R)-3-(2,2-Dibromovinyl)-2,2-dimethylcyclopropanecarboxylic Acid (S)-alpha-Cyano-3-phenoxybenzyl Ester', '(1R-(1-alpha(S*),3-alpha))-Cyano-(3-phenoxyphenyl)methyl-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate)', '(S)-.ALPHA.-CYANO-3-PHENOXYBENZYL (1R,3R)-3-(2,2-DIBROMOVINYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE', '(S)-.ALPHA.-CYANO-3-PHENOXYBENZYL (1R,3S)-3-(2,2-DIBROMOVINYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE', '(S)-alpha-cyano-3-phenoxybenzyl(1R,3R)-3-(2,2-dibromovinyl)-2,2-dimethyl-cyclopropanecarboxylate', '(S)-I+/--cyano-3-phenoxybenzyl (1R)-cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropane carboxylate', '[(S)-cyano-(3-phenoxyphenyl)methyl ] (1r,3r)-3-(2,2-dibromoethenyl)-2,2-dimethyl-cyclopropane-1-carboxylate', '[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[2,2-bis(bromanyl)ethenyl]-2,2-dimethyl-cyclopropane-1-carboxylate', '3-(2,2-Dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxy-phenyl)-methyl ester', 'InChI=1/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1', '[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate', 'Deltamethrin Formulations', 'MFCD00870122', 'RU-22974', 'deltamethrin', 'Deltamethrin', '52918-63-5']	502.973168	5.510650000000004	missing	mcebio	pluskal_mce_1D3_A7_id
KLAOKWJLUQKWIF-UHFFFAOYSA-N	KLAOKWJLUQKWIF	COc1c(O)cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1	COc1c(O)cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1	Eupatorin	"['Eupatorin', '855-96-9', ""3',5-Dihydroxy-4',6,7-trimethoxyflavone"", 'Eupatorine', '5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one', 'NSC 106402', 'Eupatorin - 94%', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one', ""5,3'-Dihydroxy-6,7,4'-trimethoxyflavone"", '5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one', ""Flavone, 3',5-dihydroxy-4',6,7-trimethoxy-"", ""6-Methoxyluteolin 4',7-dimethyl ether"", '4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-', '3J474AV6MY', 'CHEMBL487402', 'MFCD00016929', 'NSC-106402', 'UNII-3J474AV6MY', 'Bulk Inquiry', 'Kinome_3214', 'Spectrum_001037', 'SpecPlus_000923', 'EUPATORIN [MI]', 'Spectrum2_000456', 'Spectrum4_001833', 'Spectrum5_000625', ""3',6,7-trimethoxyflavone"", 'KBioGR_002532', 'KBioSS_001517', 'DivK1c_007019', 'Eupatorin, analytical standard', 'SCHEMBL555597', 'SPBio_000532', 'Eupatorin, >=97% (HPLC)', 'ACon1_001351', 'KBio1_001963', 'KBio2_001517', 'KBio2_004085', 'KBio2_006653', 'DTXSID20234704', 'CHEBI:136666', 'KLAOKWJLUQKWIF-UHFFFAOYSA-N', 'HMS3262O20', 'HY-N2374', 'Tox21_500799', 'BDBM50344054', 'CCG-38698', 'LMPK12111239', 'NSC106402', '4H-1-Benzopyran-4-one,7-dimethoxy-', 'AKOS015856247', ""6-methoxyluteolin-4'',7-dimethyl ether"", 'NCGC00180598-01', 'NCGC00180598-03', 'NCGC00261484-01', 'AC-34037', 'AS-75882', ""Flavone,5-dihydroxy-4',6,7-trimethoxy-"", 'XE165300', '1ST158724', 'CS-0022554', ""3'',5-dihydroxy-4'',6,7-trimethoxy flavone"", 'Q3060386', '5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one', 'EupatorinEupatorine; 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one; Eupatorin - 94%', 'FT-0614615', ""3'',5-DIHYDROXY-4'',6,7-TRIMETHOXYFLAVONE"", 'Eupatorin', 'Eupatorin', '855-96-9']"	344.089603	0.6763999999999999	both	mcebio	pluskal_mce_1D3_A7_id
QLTNFRCPUOPISS-UHFFFAOYSA-N	QLTNFRCPUOPISS	O=C(O)c1cnc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)[nH]1	O=C(O)c1cnc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)[nH]1	MMPI-1154	['MMPI-1154', '1382722-47-5', '2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1H-imidazole-5-carboxylic acid', 'SCHEMBL10076805', 'BDBM256141', 'AKOS040756711', 'MS-28026', 'HY-117970', 'CS-0068741', 'G17353', 'US9487462, 30', 'MMPI-1154', 'MMPI-1154', '1382722-47-5']	445.18017	4.292440000000003	both	mcebio	pluskal_mce_1D3_A7_id
MUNFBYOTGGMQOS-UHFFFAOYSA-N	MUNFBYOTGGMQOS	CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cnccc2)cc1	CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cnccc2)cc1	2144491-78-9	['2144491-78-9', '(Rac)-X77', 'N-(4-(tert-Butyl)phenyl)-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl)-1H-imidazole-4-carboxamide', 'CPD77', '(Rac)-X77?', 'CHEMBL5089978', 'SCHEMBL19518427', 'SCHEMBL23942606', 'US9975885, Compound 77', 'BDBM420996', 'EX-A4911', 'MUN91789', 'AKOS040759494', 'MS-28424', 'HY-136298', 'CS-0127758', 'G17657', '2-[N-(4-tert-butylphenyl)-1-1H-imidazol-4-ylformamido]-N-cyclohexyl-2-(pyridin-3-yl)acetamide', 'N-(4-(tert-Butyl)phenyl)-N-(2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl)-1H-imidazole-5-carboxamide', 'N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide', '2144491-78-9', '(Rac)-X77', '2144491-78-9']	459.263425	4.394460000000003	both	mcebio	pluskal_mce_1D3_A7_id
FXXCNYVQIONABS-LGUFXXKBSA-N	FXXCNYVQIONABS	CCC(=NNC(=O)c1cc(NCCCN2CCOCC2)ncc1)c1c(O)cc(Cl)cc1	CC/C(=N\NC(=O)c1cc(NCCCN2CCOCC2)ncc1)c1c(O)cc(Cl)cc1	M-110	['M-110', '1395048-49-3', 'N-[(E)-1-(4-chloro-2-hydroxyphenyl)propylideneamino]-2-(3-morpholin-4-ylpropylamino)pyridine-4-carboxamide', '2-[[3-(4-Morpholinyl)propyl]amino]-4-pyridinecarboxylic acid 2-[1-(4-chloro-2-hydroxyphenyl)propylidene]hydrazide', 'SCHEMBL16397852', 'VFC04849', 'AKOS030260388', 'AKOS040741999', 'NCGC00507714-01', 'HY-12830', 'MS-28037', 'M-110', 'M-110', '1395048-49-3']	445.188067	2.1664600000000007	missing	mcebio	pluskal_mce_1D3_A7_id
UYQADNMBNQEQQG-UHFFFAOYSA-N	UYQADNMBNQEQQG	COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F	COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F	ALK2-IN-4	['ALK2-IN-4', '2248154-85-8', 'KER-047', '8DLP7XK3VH', 'KER047', 'UNII-8DLP7XK3VH', 'Quinoline, 7-fluoro-6-methoxy-4-(6-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-', 'SCHEMBL22027704', 'BDBM603696', 'EX-A4395', 'US11654147, Compound 15', 'US11654147, Compound 45', 'US11654147, Compound 346', 'US11654147, Compound 351', 'AKOS040757480', 'MS-28824', 'DB-384206', 'HY-136773', 'CS-0133581', 'G17532', '7-Fluoro-6-methoxy-4-[6-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', '7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline', '2416307-25-8', 'ALK2-IN-4 (succinate)', 'ALK2-IN-4 succinate', 'EX-A4396', 'HY-136773A', 'MS-30552', 'CS-0133582', 'ALK2-IN-4', 'ALK2-IN-4 (succinate)', '2416307-25-8']	475.249587	1.44273	positive	mcebio	pluskal_mce_1D3_A7_id
NCZYSQOTAYFTNM-UHFFFAOYSA-N	NCZYSQOTAYFTNM	Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1	Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1	883031-03-6	['883031-03-6', 'HC-067047', 'HC 067047', 'HC067047', '2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide', '2-Methyl-1-[3-(4-morpholinyl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide', 'CHEMBL2133556', '2-Methyl-1-(3-morpholinopropyl)-5-phenyl-N-(3-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamide', '2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide', 'MLS006012019', 'GTPL4213', 'SCHEMBL15375795', 'DTXSID70372463', 'C26H28F3N3O2', 'HMS3743C07', 'BCP34020', 'EX-A5622', 'ONC 212?', 'BDBM50192821', 'HB1191', 'MFCD01571257', 's6637', 'AKOS024457974', 'CCG-254836', 'CS-5701', 'NCGC00263214-01', 'NCGC00263214-02', 'AS-81778', 'SMR004703557', 'HY-100208', 'C16585', 'HC 067047; HC067047', 'HC-067047, >=98% (HPLC)', 'Q27077972', '[2-methyl-1-[3-(4-morpholinyl) propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1h-pyrrole-3-carboxamide', '2-Methyl-1-[3-(4-morpholinyl)propyl ]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide', '2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide', 'N-(3-(trifluoromethyl)phenyl)-2-methyl-1-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-3-carboxamide', 'X7N', 'ONC 212', '883031-03-6', 'HC-067047', '883031-03-6']	471.213362	4.532160000000005	both	mcebio	pluskal_mce_1D3_A7_id
NWVVVBRKAWDGAB-UHFFFAOYSA-N	NWVVVBRKAWDGAB	COc1ccc(O)cc1	COc1ccc(O)cc1	4-Methoxyphenol	['4-Methoxyphenol', 'Mequinol', '150-76-5', '4-Hydroxyanisole', 'p-Hydroxyanisole', 'p-Methoxyphenol', 'Phenol, 4-methoxy-', 'HYDROQUINONE MONOMETHYL ETHER', 'Leucobasal', 'MEHQ', 'Leucodine B', 'Mechinolum', 'P-Guaiacol', 'Novo-Dermoquinona', 'Hydroquinone methyl ether', 'HQMME', 'p-Hydroxymethoxybenzene', 'para-methoxyphenol', '1-Hydroxy-4-methoxybenzene', 'Monomethyl ether hydroquinone', 'PMF (antioxidant)', 'Phenol, p-methoxy-', 'USAF AN-7', '4-Methoxy-phenol', 'Mechinolo', 'Mequinolum', 'Mono methyl ether hydroquinone', 'NSC 4960', 'CCRIS 5531', 'BMS 181158', 'BMS-181158', 'DTXSID4020828', 'HSDB 4258', 'UNII-6HT8U7K3AM', 'NSC-4960', 'EINECS 205-769-8', '6HT8U7K3AM', 'MFCD00002332', 'AI3-00841', 'NSC4960', 'DTXCID60828', 'SOLAGE COMPONENT MEQUINOL', 'CHEBI:69441', 'EC 205-769-8', 'Mequinol (INN)', 'MEQUINOL COMPONENT OF SOLAGE', 'NCGC00091390-02', 'MEQUINOL [INN]', 'MEQUINOL (MART.)', 'MEQUINOL [MART.]', 'Mechinolo [DCIT]', 'Mequinolum [INN-Latin]', 'CAS-150-76-5', 'Mequinol [USAN:INN:DCF]', '4methoxyphenol', 'paramethoxyphenol', 'p- methoxyphenol', 'p-methoxy phenol', 'p-methoxy-phenol', '4-methoxy phenol', 'Eastman HQMME', 'para-hydroxyanisole', '4-(methoxy)phenol', '4HA', '4KS', 'para- hydroxyanisole', '4-(methyloxy)phenol', 'HQME', 'hydroquinone methylether', 'MEQUINOL [HSDB]', 'MEQUINOL [USAN]', 'Mequinol (USAN/INN)', 'Mequinol, INN, USAN', 'MEQUINOL [VANDF]', 'PHENOL,4-METHOXY', 'hydroxyquinone methyl ether', 'hydroquinone monomethylether', 'CHEMBL544', 'MEQUINOL [WHO-DD]', 'NCIMech_000709', 'WLN: QR DO1', 'SCHEMBL21009', 'hydroquinone mono methyl ether', 'MLS002454409', 'MEQUINOL [ORANGE BOOK]', 'GTPL6827', 'P-HYDROXYANISOLE [INCI]', 'SCHEMBL12015251', 'BDBM36295', 'D11AX06', 'HMS2270F04', 'HMS3264P13', 'HMS3652O08', 'Pharmakon1600-00212037', '4-Methoxyphenol, analytical standard', 'Tox21_111125', 'Tox21_202367', 'Tox21_302876', 'CCG-35855', 'NSC760357', 'AKOS000119852', 'Tox21_111125_1', 'AC-3292', 'AM10685', 'CS-W019963', 'DB09516', 'NSC-760357', 'PS-3375', 'SB40551', '4-Methoxyphenol, ReagentPlus(R), 99%', 'NCGC00091390-01', 'NCGC00091390-03', 'NCGC00091390-04', 'NCGC00256552-01', 'NCGC00259916-01', 'BP-23487', 'HQMME; HYDROXYQUINONE METHYL ETHER', 'HY-30270', 'NCI60_004190', 'SMR001252253', 'FT-0618865', 'M0123', 'NS00010661', 'S4077', 'SW219760-1', '4-Methoxyphenol, purum, >=98.0% (HPLC)', 'EN300-19649', '4-Methoxyphenol, SAJ first grade, >=97.0%', 'D04926', 'P17835', 'AB00641905_06', 'AB00641905_07', 'A809071', 'SR-01000865565', 'Q-200491', 'Q2862455', 'SR-01000865565-2', 'BRD-K45216060-001-06-8', 'F9995-1658', 'Z104474598', '4-Methoxybenzyl S-(4,6-dimethylpyrimidin-2-yl)thiocarbonate', 'InChI=1/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H', 'STL199145', 'DB-003965', '4-Methoxyphenol', 'Mequinol', '150-76-5']	124.052429	0.47598	missing	mcebio	pluskal_mce_1D3_A8_id
DCSUBABJRXZOMT-IRLDBZIGSA-N	DCSUBABJRXZOMT	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC	COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC	cisapride	['cisapride', '81098-60-4', 'Cisaprida', 'Cisapridum', 'Prepulsid', 'Kaudalit', 'Pridesia', '(+-)-Cisapride', 'CHEBI:3720', 'R 51619', 'Propulsid', 'Risamol', '86718-70-9', 'UVL329170W', 'Kinestase', 'cis-4-Amino-5-chloro-N-(1-(3-(p-fluorophenoxy)propyl)-3-methoxy-4-piperidyl)-o-anisamide', 'CHEMBL560739', 'DTXSID3022825', 'R-51,619', 'Acenalin', 'CISAPRIDE (USP-RS)', 'CISAPRIDE [USP-RS]', 'CISAPRIDE (USP MONOGRAPH)', 'CISAPRIDE [USP MONOGRAPH]', 'Acpulsif', 'Alipride', 'Cipride', 'Cisapron', 'Cisawal', 'Colinorm', 'Rapulid', 'Syspride', 'Unipride', 'Vomiprid', 'Vomipride', 'Dispep', 'Esorid', 'Guptro', 'Presid', 'Pulsid', 'Unamol', 'R-51619', 'Alimix Forte', '4-Amino-5-chloro-N-{(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide', 'BENZAMIDE, 4-AMINO-5-CHLORO-N-(1-(3-(4-FLUOROPHENOXY)PROPYL)-3-METHOXY-4-PIPERIDINYL)-2-METHOXY-, CIS', 'Cisapridum [Latin]', 'Cisaprida [Spanish]', 'T 1341', '( inverted exclamation markA)-Cisaprid', 'SR-01000597514', 'Cisapridum [INN-Latin]', 'Cisaprida [INN-Spanish]', 'DTXCID402825', 'CISAPRIDE [JAN]', 'Cisaprid', 'UNII-UVL329170W', 'HSDB 3571', 'cis-4-amino-5-chloro-N-(1-(3-(p-fluorophenoxy)propyl)-3-methoxy-4-piperidinyl)-o-anisamide', 'cis-4-amino-5-chloro-N-{1-[3-(p-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-o-anisamide', '4-Amino-5-chloro-N-(1-(3-(4-fluoro-phenoxy)-propyl)-3-methoxy-piperidin-4-yl)-2-methoxy-benzamide', '4-amino-5-chloro-N-(cis-1-(3-(4-fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide', '4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-3-methoxy-piperidin-4-yl}-2-methoxy-benzamide', '4-amino-5-chloro-N-{cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide', 'cis-4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinyl)-2-methoxybenzamide', 'cis-4-amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide', 'EINECS 279-689-7', 'Cisapride [USAN:USP:INN:BAN:JAN]', 'CISAPRIDE [INN]', 'CISAPRIDE [MI]', 'CISAPRIDE [HSDB]', 'CISAPRIDE [USAN]', 'CISAPRIDE [VANDF]', 'CISAPRIDE [WHO-DD]', 'SCHEMBL16132', 'BIDD:GT0774', '81098-60-4 , anhydride', 'A03FA02', 'HMS3268O13', 'HMS3412B22', 'HMS3676B22', '4-Amino-5-chloro-N-(1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl)-2-methoxybenzamide', 'Benzamide, 4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinyl)-2-methoxy-, cis-', 'BDBM50462032', 'NSC785572', 'AKOS024456750', 'DB00604', 'NSC-785572', '104860-66-4', '4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide', 'AS-56067', 'Q425295', 'R 51619;( inverted exclamation markA)-Cisaprid', 'SR-01000597514-1', 'SR-01000597514-3', 'W-104218', 'BRD-K06895174-001-01-0', '(+/-)-4-Amino-5-chloro-N-[1-[(3R*,4S*)-3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide', '(+)-cisapride', 'R 51619; (±)-Cisaprid', 'cisapride', 'Cisapride', '81098-60-4']	465.183062	1.99796	positive	mcebio	pluskal_mce_1D3_A8_id
YYGNTYWPHWGJRM-AAJYLUCBSA-N	YYGNTYWPHWGJRM	CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	squalene	['squalene', '111-02-4', 'Spinacene', 'trans-Squalene', 'Supraene', 'All-trans-Squalene', '2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene', 'Nikko Squalane EX', 'Spinacen', 'Super Squalene', '7683-64-9', '(E)-Squalene', '(E,E,E,E)-Squalene', '(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene', '2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene', 'MF59', 'Squalen', 'UNII-7QWM220FJH', '11051-27-7', 'EINECS 203-826-1', '7QWM220FJH', '2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-', '(All-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene', '(E/Z)-Squalene', 'CHEBI:15440', '2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-', 'MF59 COMPONENT SQUALENE', 'DTXSID0026044', 'HSDB 8242', 'EC 203-826-1', 'Squalene 100 microg/mL in Hexane', 'MFCD00008912', 'NCGC00181323-01', 'MONTANIDE ISA 720 COMPONENT SQUALENE', '2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene, (all-E)-', '2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (2E,6E,10E,14E,18E)-', '2,6,10,14,18,22-tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)-', 'DTXCID406044', 'SQUALENE (EP MONOGRAPH)', 'SQUALENE [EP MONOGRAPH]', 'CAS-111-02-4', 'DTXSID4064767', 'CCRIS 711', 'trans-Spinacene', 'AddaVax', 'Super Squalene; trans-Squalene;AddaVax', 'NCGC00181163-01', 'Squalene, all-trans-', 'starbld0009755', 'SQUALENE [INCI]', 'SQUALENE [MI]', 'SQUALENE [WHO-DD]', 'SQUALENE [GREEN BOOK]', 'Squalene, Spinacene, Supraene', 'CHEMBL458402', 'GTPL3054', 'QSPL 049', 'DTXCID8047921', 'HY-N1214A', 'HY-N1214', 'NSC93748', 'Tox21_112789', 'Tox21_113239', 'NSC-93748', 's4862', 'AKOS015917344', 'CCG-268779', 'DB11460', 'AS-56045', 'BS-49251', 'CS-0016601', 'CS-0201515', 'H0097', 'NS00009386', 'C00751', 'E80634', 'Q407560', 'SR-01000944749', 'J-002505', 'SR-01000944749-1', '3704365A-1DAB-4AAA-A0D0-CAE7A96723AC', '2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetra cosahexaene', '(2E,6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene', '2,6,10,14,18,22-Tetracosahexene, 2,6,10,15,19,23-hexamethyl-,(all-E)-', '2,6,10,15,19,23-Hexamethyltetracosa-(2E,6E,10E,14E,18E,22E)-2,6,10,14,18,22-hexaene', 'InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24', 'squalcnc', 'Skvalen', '(all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetraco-sahexaene', 'Super Squalene; trans-Squalene; AddaVax', 'squalene', 'Squalene', '111-02-4']	410.391252	10.60499999999999	missing	mcebio	pluskal_mce_1D3_A8_id
DFPAKSUCGFBDDF-UHFFFAOYSA-N	DFPAKSUCGFBDDF	NC(=O)c1cnccc1	NC(=O)c1cnccc1	nicotinamide	['nicotinamide', 'niacinamide', '98-92-0', '3-Pyridinecarboxamide', 'pyridine-3-carboxamide', 'Nicotinic acid amide', 'vitamin PP', 'Aminicotin', 'Amixicotyn', 'Papulex', 'Nicotylamide', 'Endobion', 'Hansamid', 'Nicobion', 'Nikotinamid', 'Savacotyl', 'Benicot', 'Dipegyl', 'Pelmine', 'Nicotinic amide', 'Delonin amide', 'Pelonin amide', 'Austrovit PP', 'Vi-Nicotyl', 'Inovitan PP', 'Amnicotin', 'Nicamindon', 'Nicomidol', 'Nicosylamide', 'Nicotamide', 'Nicotilamide', 'Nicotililamido', 'Nicovitina', 'Nicovitol', 'Nicozymin', 'Niocinamide', 'Niacevit', 'Niamide', 'Nicamina', 'Nicasir', 'Nicofort', 'Nicogen', 'Nicotol', 'Nicovit', 'Niozymin', 'Nicota', 'Niko-tamin', '3-Carbamoylpyridine', 'Nandervit-N', 'Nicotinamidum', 'Niavit PP', 'Nicosan 2', 'Nicotine amide', 'Nicotine acid amide', 'Nikotinsaeureamid', 'Pyridine-3-carboxylic acid amide', 'Vitamin B', 'Nicotylamidum', 'Nicotinsaureamid', 'beta-Pyridinecarboxamide', 'Pyridine, 3-carbamoyl-', 'Mediatric', 'Factor pp', 'm-(Aminocarbonyl)pyridine', '3-Pyridinecarboxylic acid amide', 'Nicotinamida', 'Pelmin', 'Acid amide', 'Witamina PP', 'PP-Faktor', 'Amid kyseliny nikotinove', 'Amide PP', '3-(aminocarbonyl)pyridine', 'Dipigyl', 'Niacinamid', 'Nicovel', 'Vitamin B (VAN)', 'CCRIS 1901', 'Nicotinsaureamid [German]', 'NAM', 'HSDB 1237', 'Nikotinsaeureamid [German]', 'Amid kyseliny nikotinove [Czech]', 'Nicotinamidum [INN-Latin]', 'Nicotinamida [INN-Spanish]', 'AI3-02906', 'NSC 13128', 'Nicotinamid', 'Nictoamide', 'Nicotinsaeureamid', '3-Amidopyridine', 'Vi-noctyl', 'EINECS 202-713-4', 'NSC-13128', 'NSC-27452', 'b-Pyridinecarboxamide', 'Niacinamide (USP)', 'Niacinamide [USP]', 'UNII-25X51I8RD4', 'Nicotinamide [INN]', 'DTXSID2020929', 'CHEBI:17154', '25X51I8RD4', 'Nicotinamide (Standard)', 'NSC13128', 'MFCD00006395', '.beta.-Pyridinecarboxamide', 'Nicotinamide-(amide-15N)', 'Nicotinamide (Vitamin B3)', 'CHEMBL1140', 'DTXCID00929', 'MLS000069714', 'TPN COMPONENT NIACINAMIDE', 'EC 202-713-4', 'NIACINAMIDE COMPONENT OF TPN', 'NSC27452', 'NCGC00093354-03', 'NCGC00093354-05', 'SMR000058212', 'Nicotinamide 10 microg/mL in Acetonitrile', 'NIACINAMIDE (II)', 'NIACINAMIDE [II]', 'Niacinamide;Nicotinic acid amide;Vitamin B3', 'WLN: T6NJ CVZ', 'Nicotinamidum (INN-Latin)', 'Nicotinamida (INN-Spanish)', 'NIACINAMIDE (USP-RS)', 'NIACINAMIDE [USP-RS]', 'NICOTINAMIDE (MART.)', 'NICOTINAMIDE [MART.]', '3 Pyridinecarboxamide', 'Niacinamide [USAN]', 'NICOTINAMIDE (EP IMPURITY)', 'NICOTINAMIDE [EP IMPURITY]', 'NIACINAMIDE (USP MONOGRAPH)', 'NIACINAMIDE [USP MONOGRAPH]', 'NICOTINAMIDE (EP MONOGRAPH)', 'NICOTINAMIDE [EP MONOGRAPH]', 'CAS-98-92-0', 'SR-01000721872', 'Niacotinamide', 'Nicosedine', 'Nicamid', 'nicotin-amide', 'Pahaba Control', 'Ultra Whitening', 'CellExosome HR', 'CellExosome SB', 'DEA No. 1405', 'Celonia CM', 'Ginseng Whitening', 'Dr. Cellmo', 'Royal GinsengCream', 'TOAS Rejuvenation', 'Nicotinamide,(S)', 'Vitamin B3 amide', 'Costem cell 5 N', 'Royal GinsengLotion', 'AAPE Skin Ampoule', 'CellExosome HE HR', 'Fantastic LightCream', 'Royal Ginseng Toner', 'Vita C Bright Serum', 'Vita C Bright Toner', 'Niacinamide Face Mask', 'Royal Ginseng Essence', 'Ultra Whitening Ample', '11032-50-1', 'TANIA PURECREAM', 'JUVEHEAL W Ampoule', 'Nicotinamidum (Latin)', 'BREXTEM S', 'NI-NICOTYL', 'Mediatric (Salt/Mix)', 'niacin - Vitamin B3', 'Dr. Color Effect Red', '1yc5', 'DPC Aura Booster Mask', 'Dr Cellinme Mask Sheet', 'Opera_ID_775', 'Vita C Bright EyeCream', 'Miracle Laser Skin Mist', 'Niacin (as niacinamide)', 'Pyridine-3-carboxylamide', 'APLIN SPOT REMOVER', 'KARATICA I M CURE', 'NIACINAMIDE [FCC]', 'NICOTINAMIDE [MI]', 'TANIA PURE ESSENCE', 'VITA C BRIGHTCREAM', 'Pellagra-Preventing Factor', 'INTOMEDI HR PEPTIDE', 'NIACINAMIDE [HSDB]', 'NIACINAMIDE [INCI]', 'NICOTINAMIDE [JAN]', 'NYAAM NYAAM Vita Serum', 'RGO HYDRATION TONER', 'bmse000281', 'Miracle Moisturizer Essence', 'MolMap_000061', 'APLIN SPOT ALL KILL', 'MOISTIE PURE ESSENCE', 'NIACINAMIDE [VANDF]', 'DPC Whitening Booster Mask', 'SCHEMBL2926', 'AAPE Nutrient Facial Toner', 'Nicotinamide (JP17/INN)', 'NICOTINAMIDUM [HPUS]', 'NYAAM NYAAM Peptide Serum', 'Cellpium double essence toner', 'AAPE Continuous Renewal Mask', 'MLS001424246', 'Primerose Snail Hydro Essence', 'Shieldlife Whitening Ion Mask', 'Ultra V AQUA SHINE MASK', 'Ultra Whitening First Essence', 'NICOTINAMIDE [WHO-DD]', 'NICOTINAMIDE [WHO-IP]', 'by selected hyaluron day serum', 'Dr Cellinme Skin Care Ampoule', 'CELLPIUM REAL MASK PACK', 'Cellpium super richness ampoule', 'CAVIALL Wrinkle-Free PowerTox', 'Cellpium premiumEX hybrid toner', 'Revital Perfecting Dual Ampoule', 'SCHEMBL6278767', 'SGCUT00176', 'Daily Whitening Care Sheet Mask', 'Edge Cutimal Cat Whitening Mask', 'SCHEMBL19978192', 'BDBM27507', 'CELLBN MILKY TONE-UPCREAM', 'HY-B0150R', 'NYAAM NYAAM Skin Reborn Serum', 'A11HA01', 'Cellpium premiumEX hybrid essence', 'NIACINAMIDE [ORANGE BOOK]', 'BRIGHTUNING PEPTIDE AMPOULE', 'Nicotinamide, niacin, vitamin B3', 'HMS2052M21', 'HMS2090B05', 'HMS2093H03', 'HMS2236J03', 'HMS3370F21', 'HMS3394M21', 'HMS3655M20', 'HMS3713B22', 'HMS3884A16', 'Pharmakon1600-01505397', 'Ala-C Snail Cell Reparing Essence', 'AROCELL TIME REVERSE K I T', 'DR. GLODERM TABRX WHITENING', 'BCP07322', 'COSMEPURE BRIGHTENING CALMING', 'HY-B0150', 'THE SKIN HOUSE Vital BrightCream', 'THE SKIN HOUSE Vital BrightSerum', 'to_000073', 'ARILAC Brightening Mask Sheet Pack', 'Nicotinamide 1.0 mg/ml in Methanol', 'Nicotinamide, >=98.5% (HPLC)', 'Nicotinamide, >=99.5% (HPLC)', 'Tox21_111202', 'Tox21_201716', 'Tox21_302776', 'NICOTINAMIDUM [WHO-IP LATIN]', 'NSC759115', 's1899', 'THE SKIN HOUSE Vital Bright Toner', 'SFERANGS VITA C CAPSULEBOOSTER', 'AKOS005715850', 'Niveola P.H.c 3d Festival Mask Pack', 'Skin Project Ya Cooling Celluven Mask', 'THE SKIN HOUSE Vital BrightEmulsion', 'Tox21_111202_1', 'CCG-101149', 'CS-1968', 'DB02701', 'NC00399', 'NSC-759115', 'SB74497', 'Bk Cell 5days Of Secret Snow Whitening', 'EVECODE THREAD LIFTING MASK PACK', 'Nicotinamide 100 microg/mL in Methanol', 'Nicotinamide, >=98% (HPLC), powder', 'THE SKIN HOUSE Vital Bright Emulsion', 'THE SKIN HOUSE Vital Bright EyeCream', 'NCGC00093354-04', 'NCGC00093354-06', 'NCGC00093354-09', 'NCGC00256432-01', 'NCGC00259265-01', 'NIACIN (AS NIACINAMIDE) [VANDF]', 'AS-13845', 'BN166252', 'COSMEPURE BRIGHTENING CALMING TONER', 'DERLADIE HerbalExtract BodySolution MIST', 'Nicotinamide, puriss., 99.0-101.0%', 'SY024804', 'DR. GLODERM TIME TO WHITENING MASK', 'FRESH MANDARIN AROMATHERAPY MASK27g', 'Nicotinamide, tested according to Ph.Eur.', 'SBI-0206826.P001', 'AN ADC SP INTENSIVE MOISTURE ESSENCE', 'CS-0694823', 'Derma Pella Facial Cleanser for Normal Skin', 'DR.ALTHEA POWER WHITENING GLUTATHIONE', 'FT-0631517', 'FT-0672696', 'FT-0773644', 'MIZON ENJOY VITAL UP TIME Whitening Mask', 'N0078', 'NS00005364', 'SW197779-3', 'The Hayan Cherry Blossom Brightening Essence', 'EN300-15612', 'Niacinamide, meets USP testing specifications', 'C00153', 'D00036', 'DERMAHAN THE WHITENING MOISTURIZING MASK', 'Nicotinamide (Niacinamide), analytical standard', 'AB00373895-13', 'AB00373895_15', 'AB00373895_16', 'Derma Pella Cleanser for Sensitive and Dry Skin', 'Nicotinamide, Vetec(TM) reagent grade, >=98%', 'A845925', 'AC-907/25014114', 'AROCELL X BELLE J SUPER POWER CELL AMPOULE', 'J9 ULTRA ADVANCED INTENSIVE SCALP SERUM V2', 'Q192423', 'LEBODY LAB RENEWAL DUAL EFFECT PEPTIDE SERUM', 'Q-201470', 'SR-01000721872-3', 'SR-01000721872-4', 'SR-01000721872-5', 'LEBODY LAB RENEWAL DUAL EFFECT IDEBENONE SERUM', 'MUSTUS DAILY HARVEST SQUEEZE TONE UP MASK PACK', 'PAPA RECIPE BOMBEE BRIGHTENING HONEY MASK PACK', 'SISEUNDEUSI LUMINANT MASK PACK STEP2(WHITENING)', 'Z33546463', 'F2173-0513', 'Niacinamide;Nicotinic acid amide;Vitamin B3; Vitamin PP', 'Nicotinamide, British Pharmacopoeia (BP) Reference Standard', 'A186B02E-6C70-4E54-9739-79398D439AAA', 'Nicotinamide, European Pharmacopoeia (EP) Reference Standard', 'Niacinamide, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9', 'Niacinamide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Nicotinamide, BioReagent, suitable for cell culture, suitable for insect cell culture', 'Enduramide', 'B3, Vitamin', 'Vitamin B 3', 'B 3, Vitamin', 'Nicotinsaureamid Jenapharm', 'Jenapharm, Nicotinsaureamid', '3-yridinecarboxamide', 'Niacinamide(Vitamin B3)', 'Nicotinamide-(amide-[15N])', 'STL163867', 'DB-057754', 'Niacinamide; Nicotinic acid amide', 'nicotinamide', 'Nicotinamide', '98-92-0']	122.048013	0.1257900000000001	positive	mcebio	pluskal_mce_1D3_A8_id
NNWMHSNRRWMMBI-PJISEHJASA-N	NNWMHSNRRWMMBI	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(O)C(C)(CO)C7C(O)CC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	ASIATICOSIDE B	['ASIATICOSIDE B', 'Terminoloside', '125265-68-1', 'UNII-17E01H280E', '17E01H280E', 'Olean-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-o-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha,6beta)-', 'CHEBI:187486', 'DTXSID101317354', 'HY-N5052', 'AKOS040760100', 'MS-31826', 'CS-0032200', 'D85110', 'A929162', 'Q27251906', 'ASIATICOSIDE B (CONSTITUENT OF CENTELLA ASIATICA) [DSC]', '(2alpha,3beta,4alpha,6beta)-2,3,6,23-Tetrahydroxy-olean-12-en-28-oic acid O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl ester', 'OLEAN-12-EN-28-OIC ACID, 2,3,6,23-TETRAHYDROXY-, O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER, (2.ALPHA.,3.BETA.,4.ALPHA.,6.BETA.)-', 'ASIATICOSIDE B', 'Asiaticoside B', '125265-68-1']	974.508645	-1.9178999999999893	both	mcebio	pluskal_mce_1D3_A8_id
QJJXYPPXXYFBGM-LFZNUXCKSA-N	QJJXYPPXXYFBGM	C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC	C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	tacrolimus	['tacrolimus', 'Fujimycin', '104987-11-3', 'Prograf', 'Tsukubaenolide', 'Protopic', 'Tacrolimus anhydrous', 'FK506', 'Advagraf', 'Modigraf', 'Anhydrous Tacrolimus', 'Prograft', 'Fk-506', 'Protopy', 'tacrolimus (fk506)', 'LCP-Tacro', 'FK 506', 'Avagraf', 'Envarsus', 'FR-900506', 'Astagraf XL', 'Envarsus XR', 'Tacrolimus, anhydrous', 'Tacrolimus (anhydrous)', 'Hecoria', '(-)-FK 506', '8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN', 'Tacrolimus (INN)', 'UNII-Y5L2157C4J', 'PROGRAPH', 'TACRO', 'CCRIS 7124', 'DTXSID5046354', 'FR900506', 'CHEBI:61049', 'HSDB 8195', 'Y5L2157C4J', 'FK-506 (Tacrolimus)', 'Prograf (TN)', 'Tacrolimus [USAN]', 'NSC-758659', 'L 679934', 'CHEMBL269732', 'DTXCID3026354', 'K506', 'NCGC00163470-03', 'TACROLIMUS [INN]', 'TACROLIMUS (MART.)', 'TACROLIMUS [MART.]', 'UNII-WM0HAQ4WNM', 'Graceptor', 'TACROLIMUS (USP-RS)', 'CHEBI:61057', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)tetrone', 'TACROLIMUS (USP MONOGRAPH)', 'MFCD11045918', '8-DEETHYL-8-(BUT-3-ENYL)-ASCOMYCIN', 'NSC 758659', 'SR-05000001879', 'Tacrolimus [USAN:INN]', 'TACROLIMUS MONOHYDRATE (EP MONOGRAPH)', 'tacrolimusum', 'Talymus', 'MFCD00869853', 'NSC717865', 'ENVARSUS-XR', 'TACROLIMUS [MI]', 'SCHEMBL3088', 'TACROLIMUS [WHO-DD]', 'BSPBio_001279', 'CHEMBL66247', 'L-679934', 'GTPL6784', 'Tacrolimus in whole human blood', 'CHEBI:93221', 'HMS503O21', 'C44H69NO12.H2O', 'D11AH01', 'L04AD02', 'QJJXYPPXXYFBGM-LFZNUXCKSA-N', 'HMS1792O21', 'HMS1990O21', 'HMS2093M19', 'HMS3403O21', 'Pharmakon1600-01503968', 'EX-A1677', 'Tox21_112056', 'BDBM50030448', 'BDBM50079777', 'HB0289', 'LMPK04000003', 'NSC758659', 's5003', 'AKOS005145901', 'AC-1182', 'AM81227', 'CCG-270494', 'CS-1507', 'DB00864', 'IDI1_001040', 'NCGC00163470-01', 'NCGC00163470-02', 'NCGC00163470-04', 'NCGC00163470-05', 'NCGC00163470-06', 'NCGC00163470-07', 'NCGC00163470-27', 'HY-13756', 'SBI-0052894.P002', 'CAS-104987-11-3', 'M2258', 'NS00008708', 'A11860', 'C01375', 'D08556', 'EN300-221601', 'AB01209746-01', 'AB01209746_03', 'Q411648', 'Q-201775', 'SR-05000001879-1', 'SR-05000001879-2', 'SR-05000001879-5', 'BRD-K35452788-001-02-1', 'BRD-K69608737-001-03-7', 'BRD-K69608737-001-10-2', 'Z2242006187', '[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-', '15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(23H)-tetrone,', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone', '(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-{1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0,4,9]octacos-18-ene-2,3,10,16-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-prop-2-en-1-yl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26AS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26A-HEXADECAHYDRO-5,19-DIHYDROXY-3-[(1E)-2-[(1R,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL]-1-METHYLETHENYL]-14,16-DIMETHOXY-4,10,12,18-TETRAMETHYL-8-(2-PROPEN-1-YL)-15,19', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-15,19-e', '(E)-(1R,9S,12S,13R,14R,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-(2-(4-hydroxy-3-methoxycyclohexyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-, (3S-(3R*(E(1S*,3S*,4S*)),4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*))-', '15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyc', '15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', '15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycycl ohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', '4,5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-heptadecahydro-5,19-dihydroxy-3-', 'dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-,(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS)-', 'lohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', '109581-93-3', 'Tacrolimus (monohydrate)', 'TACROLIMUS MONOHYDRATE', 'Tacrolimus hydrate', 'Tsukubaenolide hydrate', 'FK-506 monohydrate', 'WM0HAQ4WNM', 'FR 900506', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate', '(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1)', 'Tacrolimus monohydrate; FK506', 'Tacrolimus [USAN:INN:BAN]', 'Protopic (TN)', 'Tacrolimus (USP/INN)', 'TACROLIMUS [VANDF]', 'TACROLIMUS [USP-RS]', 'Tacrolimus hydrate (JP17)', 'SCHEMBL317005', 'TACROLIMUS [EMA EPAR]', 'CHEMBL3989887', 'TACROLIMUS [ORANGE BOOK]', 'TACROLIMUS HYDRATE [JAN]', 'TACROLIMUS [USP MONOGRAPH]', 'TACROLIMUS MONOHYDRATE [MI]', 'EX-A2657', 'HY-13756A', 'AKOS015994743', 'KS-1245', 'TACROLIMUS MONOHYDRATE [WHO-DD]', 'AC-32477', 'FK-506 monohydrate, >=98% (HPLC)', 'TACROLIMUS MONOHYDRATE [EP MONOGRAPH]', 'D00107', 'EN300-220769', 'EN300-21682061', 'Q-101412', 'Q27130595', 'Tacrolimus, United States Pharmacopeia (USP) Reference Standard', 'Tacrolimus, Pharmaceutical Secondary Standard; Certified Reference Material', 'Tacrolimus for system suitability, European Pharmacopoeia (EP) Reference Standard', '(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-allyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-((E)-2-((1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylvinyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone)monohydrate', '(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Allyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylvinyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0,4,9]octacos-18-ene-2,3,10,16-tetrone hydrate', '(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-{1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0,4,9]octacos-18-ene-2,3,10,16-tetrone hydrate', '15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, hydrate (1:1), (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', 'FK506 (monohydrate); Fujimycin (monohydrate); FR900506 (monohydrate)', 'tacrolimus', 'Tacrolimus (monohydrate)', '109581-93-3']	803.481977	4.639000000000004	both	mcebio	pluskal_mce_1D3_A8_id
AEQDJSLRWYMAQI-KRWDZBQOSA-N	AEQDJSLRWYMAQI	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21	Rotundine	['Rotundine', 'tetrahydropalmatine', 'l-Tetrahydropalmatine', '483-14-7', '(-)-Tetrahydropalmatine', 'Gindarine', 'Hyndarine', '(S)-Tetrahydropalmatine', 'Caseanine', '(-)-Corydalis B', 'levo-tetrahydropalmatine', '(-)-rotundine', '(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline', 'Tetrahydropalmatine, l-', '(S)-2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline', 'Tetrahydropalmatine, (-)-', '(S)-(-)-tetrahydropalmatine', 'CHEBI:16563', '3X69CO5I79', '2,3,9,10-tetramethoxy-13aalpha-berbine', 'Hyndarin', '(-)-Corydalis', '5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine', 'ROTUNDINUM', '(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline', 'Tetrahydropalmatine, dl-', 'NSC36363', 'Berbine, 2,3,9,10-tetramethoxy-', '(-)-S-Tetrahydropalmatine', 'UNII-3X69CO5I79', '2,3,9,10-tetramethoxyberbine', '13a-alpha-Berbine, 2,3,9,10-tetramethoxy-', '(-)-2,3,9,10-Tetramethoxyberbine', '(-)-Tetrahydropalmatine;L-Tetrahydropalmatine', 'Tetrahydropalmatine l-form', '(S)-5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine', '6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-', 'SCHEMBL230850', 'CHEMBL487182', 'DTXSID701020650', 'HMS3656M19', 'HMS3884J17', 'HY-N0096', 'TETRAHYDROPALMATINE [WHO-DD]', 'BDBM50424077', 's2437', 'AKOS000277105', 'AC-8007', 'CCG-268100', 'CS-8092', 'DB12093', 'TETRAHYDROPALMATINE L-FORM [MI]', '6H-dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (13aS)-', 'NCGC00346591-01', 'AC-16039', 'AS-17459', 'AS-82762', '(-)-Tetrahydropalmatine, >=98% (HPLC)', 'NS00071603', 'SW219613-1', 'T3311', 'C02890', 'A913918', 'Q-100022', 'Q-100371', 'Q7706555', '(13aS)-2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine', '(S)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline', '2-(2,3-Dimethoxy-benzyl)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline', '5,8,13,13a(S)-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine', '5,8,13,13A-TETRAHYDRO-(S)-2,3,9,10-TETRAMETHOXY-6H-DIBENZO(A,G)QUINOLIZINE', 'InChI=1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s', 'MFCD03265591', '(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline', '(-)-Tetrahydropalmatine; L-Tetrahydropalmatine', 'Rotundine', 'Rotundine', '483-14-7']	355.178358	1.30802	positive	mcebio	pluskal_mce_1D3_A8_id
ZJDOESGVOWAULF-OGJQONSISA-N	ZJDOESGVOWAULF	O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12	O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	Geniposidic acid	['Geniposidic acid', '27741-01-1', 'CHEBI:5301', '(1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid', '(1R,2S,6S)-9-(HYDROXYMETHYL)-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-3-OXABICYCLO[4.3.0]NONA-4,8-DIENE-5-CARBOXYLIC ACID', 'Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-', 'CHEMBL460031', 'Geniposidinsaure', 'geniposidic-acid', 'Premnosidic acid', 'Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-', 'SCHEMBL227010', 'DTXSID40182091', 'HY-N0010', 'Geniposidic acid, >=98% (HPLC)', 'BDBM50478834', 'MFCD00210294', 'AKOS015896744', 'AC-8846', 'CCG-268347', 'NCGC00346663-03', 'AS-75051', 'NS00097611', 'S2413', 'AB01559137_03', 'A876868', 'Q-100352', 'Q5533206', 'BRD-K73771095-001-03-3', '(1S,4aS,7aS)-1-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid', '(1S,4aS,7aS)-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid', '(1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid', 'Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S-(1alpha,4aalpha,7aalpha))-', '(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid', 'ACT03350', 'Geniposidic acid', 'Geniposidic acid', '27741-01-1']	374.121297	-2.317499999999999	negative	mcebio	pluskal_mce_1D3_A8_id
ZSZFUDFOPOMEET-UHFFFAOYSA-N	ZSZFUDFOPOMEET	N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	DICLAZURIL	['DICLAZURIL', '101831-37-2', 'Clinacox', 'Vecoxan', 'Nuoqiu', 'Diclazurilo', 'Diclazurilum', 'DCZL', 'UNII-K110K1B1VE', 'Diclazuril for veterinary use', 'NSC-759642', 'K110K1B1VE', 'Diclazurilum [Latin]', 'R64,433', 'DTXSID4046787', 'DRG-0079', '2-(4-chlorophenyl)-2-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl)acetonitrile', '2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile', 'DTXCID2026787', 'Diclazuril [USAN:USP:INN:BAN]', 'P-64433', 'MFCD00867203', '(p-Chlorophenyl)(2,6-dichloro-4-(4,5-dihydro-3,5-dioxo-as-triazin-2(3H)-yl)phenyl)acetonitrile', 'Diclazurilum (Latin)', 'NSC 759642', 'NCGC00168785-01', 'DICLAZURIL (MART.)', 'DICLAZURIL [MART.]', 'DICLAZURIL (USP-RS)', 'DICLAZURIL [USP-RS]', '2,6-dichloro-alpha-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)benzeneacetonitrile', 'R-64-433', 'DICLAZURIL (USP MONOGRAPH)', 'DICLAZURIL [USP MONOGRAPH]', 'Diclazuril (USAN:USP:INN:BAN)', '2,6-Dichloro-alpha-(4-chlorophenyl)-4-[4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl]benzeneacetonitrile', 'Diclazurilo [Spanish]', 'SR-05000001484', 'DICLAZURIL FOR VETERINARY USE (EP MONOGRAPH)', 'DICLAZURIL FOR VETERINARY USE [EP MONOGRAPH]', 'Protazil', '2-(4-Chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl]acetonitrile', 'Clinacox 0.2%', 'DICLAZURIL [MI]', 'Diclazuril (USP/INN)', 'DICLAZURIL [INN]', 'DICLAZURIL [USAN]', 'SCHEMBL126138', 'CHEMBL284733', 'DICLAZURIL [GREEN BOOK]', 'CHEBI:95118', 'Diclazuril for system suitability', 'ZSZFUDFOPOMEET-UHFFFAOYSA-N', 'HMS2089N18', 'HMS3655D11', 'HMS3715D21', 'Pharmakon1600-01502348', 'AMY40398', 'BCP12257', 'HY-B0357', 'Tox21_112645', 'BDBM50088493', 'NSC759642', 'AKOS005746928', 'CCG-213044', 'DB11398', 'KS-5064', 'SB18820', 'NCGC00168785-02', 'NCGC00168785-03', 'AC-12108', 'AC-32608', 'SY067418', 'CAS-101831-37-2', 'D5457', 'FT-0603078', 'NS00000688', 'SW199606-2', 'D03794', 'Diclazuril, VETRANAL(TM), analytical standard', 'T70016', 'AB01562968_01', 'AB01562968_02', 'A800467', 'J-000501', 'Q5273856', 'SR-05000001484-1', 'SR-05000001484-2', 'Diclazuril, United States Pharmacopeia (USP) Reference Standard', '2-[4-(4-chloro-alpha-cyanobenzyl)-3,5-dichlorophenyl]-1,2,4-triazine-3,5(2H,4H)-dione', 'Diclazuril for system suitability, European Pharmacopoeia (EP) Reference Standard', '2,6-Dichloro-.alpha.-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)benzeneacetonitrile', '2,6-dichloro-alpha-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)-benzeneacetonitrile', '2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile;Diclazuril', '4-chlorophenyl (2,6-dichloro-4-(4,5-dihydro-3H-3,5-dioxo-1,2,4-triazin-2-yl)pheny l) acetonitrile', 'BENZENEACETONITRILE, 2,6-DICHLORO-.ALPHA.-(4-CHLOROPHENYL)-4-(4,5-DIHYDRO-3,5-DIOXO-1,2,4-TRIAZIN-2(3H)-YL)-', 'R-64433', 'STL135982', 'Diclazuril 100 microg/mL in Acetonitrile:Dimethyl sulfoxide', '(4-chlorophenyl)[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl]acetonitrile', 'DICLAZURIL', 'Diclazuril', '101831-37-2']	405.979109	5.036830000000002	negative	mcebio	pluskal_mce_1D3_A8_id
SUNCACOTKLUNHD-UHFFFAOYSA-N	SUNCACOTKLUNHD	CC(C)S(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2cnccc2)cn3)c(F)cc1	CC(C)S(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2cnccc2)cn3)c(F)cc1	BRAF inhibitor	['BRAF inhibitor', 'N-(2,4-difluoro-3-(5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl)propane-2-sulfonamide', 'N-{2,4-DIFLUORO-3-[5-(PYRIDIN-3-YL)-1H-PYRROLO[2,3-B]PYRIDINE-3-CARBONYL]PHENYL}PROPANE-2-SULFONAMIDE', 'SCHEMBL150401', 'SUNCACOTKLUNHD-UHFFFAOYSA-N', 'BCP27823', 'EX-A2629', 'AKOS025117572', 'CS-0055', 'PLX-4032(RG7204)', 'NCGC00378825-01', 'AC-25237', 'HY-10247', 'MS-28321', 'DB-003735', 'F12499', 'N-[2,4-Difluoro-3-[[5-(3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-2-propanesulfonamide', 'propane-2-sulfonic acid [2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-carbonyl)-phenyl]-amide', 'propane-2-sulfonic acid [2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-phenyl]-amide', '2-Propanesulfonamide, N-[2,4-difluoro-3-[[5-(3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]phenyl]-', '918505-61-0', 'BRAF inhibitor', 'BRAF inhibitor', '918505-61-0']	456.106768	2.985730000000001	both	mcebio	pluskal_mce_1D3_A8_id
DUXQKCCELUKXOE-CBBZIXHGSA-N	DUXQKCCELUKXOE	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	Pectolinarin	['Pectolinarin', '28978-02-1', 'Pectolinaroside', 'BY44L9O1RR', 'UNII-BY44L9O1RR', 'pectolinarigenin-7-O-rutinoside', 'CHEBI:156327', '5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', '4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-', '5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', '7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-', '5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', 'PECTOLINARIN [INCI]', 'CHEMBL445978', 'SCHEMBL14916947', 'DTXSID70951590', 'HY-N0314', 'BDBM50046953', 's9054', 'STL564430', 'AKOS030489916', 'CCG-270258', 'AS-78048', 'CS-0008812', 'Q15425291', '4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-', '4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-', '5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside', '7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', 'C29H34O15', 'Pectolinarin', 'Pectolinarin', '28978-02-1']	622.18977	-2.544889999999997	both	mcebio	pluskal_mce_1D3_A9_id
QYDUEIJZRKTNKN-HYZYYIOASA-N	QYDUEIJZRKTNKN	CC(C)C1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3)C2)CCC(NC2CCc3c2ccc(Br)c3)C1	CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3)C2)CC[C@@H](N[C@@H]2CCc3c2ccc(Br)c3)C1	CCR2 antagonist 1	['CCR2 antagonist 1', '1683534-96-4', 'CHEMBL3417235', '[(1S,3R)-3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone', 'BDBM50077908', 'AKOS040732742', 'MS-30055', 'HY-112792', 'CS-0064618', 'G16450', 'EN300-7465484', '(1R)-5-bromo-N-[(1R,3S)-3-(propan-2-yl)-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclopentyl]-2,3-dihydro-1H-inden-1-amine', 'CCR2 antagonist 1', 'CCR2 antagonist 1', '1683534-96-4']	548.16501	6.551050000000006	positive	mcebio	pluskal_mce_1D3_A9_id
CZMRCDWAGMRECN-UGDNZRGBSA-N	CZMRCDWAGMRECN	OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	sucrose	"['sucrose', '57-50-1', 'saccharose', 'sugar', 'Table sugar', 'Cane sugar', 'White sugar', 'D-Sucrose', 'Rohrzucker', 'Saccharum', 'Microse', 'Rock candy', 'Amerfand', 'Amerfond', ""Confectioner's sugar"", 'D-(+)-Saccharose', 'Sucrose, pure', 'sacarosa', 'D(+)-Sucrose', 'D-Saccharose', 'Sucrose, dust', 'D(+)-Saccharose', 'Sacharose', 'D-(+)-Sucrose', 'beta-D-Fructofuranosyl-alpha-D-glucopyranoside', 'CCRIS 2120', 'HSDB 500', 'Sucraloxum [INN-Latin]', 'CHEBI:17992', 'beta-D-Fructofuranosyl alpha-D-glucopyranoside', 'NCI-C56597', '(+)-Sucrose', 'AI3-09085', 'alpha-D-Glucopyranosyl beta-D-fructofuranoside', 'Sucrose, purified', '(alpha-D-Glucosido)-beta-D-fructofuranoside', 'EINECS 200-334-9', 'NSC 406942', 'Fructofuranoside, alpha-D-glucopyranosyl, beta-D', 'Glucopyranoside, beta-D-fructofuranosyl, alpha-D', 'DTXSID2021288', 'UNII-C151H8M554', 'GNE-410', 'S-67F', 'Glc(alpha1->2beta)Fru', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl-', 'C151H8M554', 'NSC-406942', 'DTXCID101288', '1-alpha-D-glucopyranosyl-2-beta-D-fructofuranoside', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl', 'MFCD00006626', 'beta-D-Fruf-(2<->1)-alpha-D-Glcp', 'NCGC00164248-01', 'Sucraloxum', 'Sucraloxum (INN-Latin)', 'SUCROSE (II)', 'SUCROSE [II]', 'SUCROSE (USP-RS)', 'SUCROSE [USP-RS]', '(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'SUCROSE (EP IMPURITY)', 'SUCROSE [EP IMPURITY]', 'SUCROSE (EP MONOGRAPH)', 'SUCROSE [EP MONOGRAPH]', 'Saccarose', 'Sucrose [USAN:JAN]', 'Compressible sugar', 'CAS-57-50-1', '(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', '92004-84-7', 'Sucrose [JAN:NF]', 'Beetsugar', 'GLC-(1-2)FRU', 'Frost Sugar', 'Sucrose,ultrapure', 'Manalox AS', 'Sucrose, AR', 'Sucrose, LR', 'Sucrose, ultrapure', 'Sucrose, USP', 'Sucrose ACS grade', 'Sucrose (TN)', 'Sugar spheres (NF)', 'Sugar,(S)', 'REFINED SUGAR', 'Sucrose, ACS reagent', 'Sucrose, reagent grade', '1af6', 'SUGAR, WHITE', 'SUCROSE [VANDF]', 'Sucrose (for injection)', 'SUCROSE [HSDB]', 'SUCROSE [INCI]', 'DYSPEPSIA HEADACHE', 'Sucrose (JP17/NF)', 'SUCROSE [FCC]', 'SUCROSE [JAN]', 'SUGAR [VANDF]', 'SUCROSE [MI]', 'SUCROSE [NF]', 'Sucrose Biochemical grade', 'SUCROSE [WHO-DD]', 'Sucrose, SAJ first grade', 'SACCHARUM OFFICINALE', 'Sugar, compressible (NF)', 'bmse000119', 'bmse000804', 'bmse000918', 'Epitope ID:153236', 'Sucrose, >=99.5%', 'Sucrose, JIS special grade', 'White soft sugar (JP17)', 'Sucrose, analytical standard', 'Sucrose, cell culture tested', ""Sugar, confectioner's (NF)"", '1-alpha-D-glucopyranosyl-2-beta-D-fructofranoside', 'Sucrose, p.a., ACS reagent', 'CHEMBL253582', 'GTPL5411', 'CHEBI:65313', 'Sucrose, Molecular Biology Grade', 'Sucrose, >=99.5% (GC)', 'alpha-D-Glc-(1-2)-beta-D-Fru', 'SACCHARUM OFFICINALE [HPUS]', 'HY-B1779', 'Tox21_112093', 'Tox21_201397', 'Tox21_300410', 'BDBM50108105', 's3598', 'Sucrose, for electrophoresis, >99%', 'AKOS024306988', 'alpha-D-Glc-(1-->2)-beta-D-Fru', 'Sucrose Palmitic Acid (1:1 Mixture)', 'DB02772', 'Sucrose, BioXtra, >=99.5% (GC)', 'a-D-Glucopyranosyl A-D-fructofuranoside', 'b -D-Fructofuranosyl a-D-glucopyranoside', 'NCGC00164248-02', 'NCGC00164248-03', 'NCGC00164248-05', 'NCGC00254237-01', 'NCGC00258948-01', 'D-Saccharose 20000 microg/mL in Water', 'Sucrose, meets USP testing specifications', 'Sucrose, Vetec(TM) reagent grade, 99%', 'D-Saccharose 1000 microg/mL in Methanol', 'alpha-D-Glucopyranosylbeta-D-fructofuranoside', 'CS-0013810', 'S0111', 'Sucrose, Grade I, plant cell culture tested', 'Sucrose, Grade II, plant cell culture tested', 'C00089', 'D00025', 'D70407', 'EN300-126630', 'Sucrose, for molecular biology, >=99.5% (GC)', 'Sucrose|?-D-Fructofuranosyl ?-D-glucopyranoside', 'SR-01000883983', 'Sucrose, NIST(R) SRM(R) 17f, optical rotation', 'J-519846', 'Q4027534', 'SR-01000883983-1', 'Sucrose, for microbiology, ACS reagent, >=99.0%', 'alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranoside', 'Sucrose, British Pharmacopoeia (BP) Reference Standard', 'Sucrose, European Pharmacopoeia (EP) Reference Standard', 'Sucrose, Vetec(TM) reagent grade, RNase and DNase free', 'Z1589255958', '.BETA.-D-FRUCTOFURANOSYL-.ALPHA.-D-GLUCOPYRANOSIDE', 'beta-D-fructofuranosyl-(2&harr;1)-alpha-D-glucopyranoside', 'Sucrose, analytical standard, for enzymatic assay kit SCA20', '.ALPHA.-D-GLUCOPYRANOSIDE, .BETA.-D-FRUCTOFURANOSYL-', 'SUCROSE (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Sucrose, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent', 'Sucrose, BioUltra, for molecular biology, >=99.5% (HPLC)', 'Sucrose, United States Pharmacopeia (USP) Reference Standard', 'Carbon isotopes in sucrose, NIST(R) RM 8542, IAEA-CH-6 sucrose', 'SUCROSE (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'Compressible sugar, United States Pharmacopeia (USP) Reference Standard', 'Sucrose, puriss., meets analytical specification of Ph. Eur., BP, NF', 'WURCS=2.0/2,2,1/[ha122h-2b_2-5][a2122h-1a_1-5]/1-2/a2-b1', '(2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-ylhydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', '8027-47-2', '8030-20-4', '85456-51-5', '86101-30-6', '87430-66-8', 'A-5', 'Sucrose, BioReagent, suitable for cell culture, suitable for insect cell culture, >=99.5% (GC)', 'WURCS=2.0/2,2,1/[a2122h-1a_1-5][ha122h-2b_2-5]/1-2/a1-b2', 'sucrose', 'Sucrose', '57-50-1']"	342.116212	-5.395599999999993	negative	mcebio	pluskal_mce_1D3_A9_id
HELXLJCILKEWJH-NCGAPWICSA-N	HELXLJCILKEWJH	C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3	C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3	Rebaudioside A	['Rebaudioside A', '58543-16-1', 'Stevioside A3', 'Rebaudioside-A', 'Truvia', 'Sweetener 4G-S', 'Rebiana', 'Rebaudiana a', 'Sooolite!-Pure', 'Reb A', 'Reb-A', 'REBAUDIOSIDEA', 'Glycoside X', 'Pure Via', 'Reb-A 97', 'Chrysanta AR-P', 'B3FUD0528F', 'DTXSID8047898', 'UNII-B3FUD0528F', 'INS NO.960A', 'CCRIS 6119', 'INS-960A', '19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-oic acid', 'FEMA NO. 4601', 'SG 95RA50', 'CHEBI:145012', 'DTXCID50819922', 'RA 95', 'E-960A', 'Glycoside A3, from Stevia rebaudiana', '19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosylsteviol', 'REBAUDIOSIDE A (USP-RS)', 'REBAUDIOSIDE A [USP-RS]', 'Stevia', '[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate', 'MFCD02183463', '1-O-(13alpha-((beta-D-glucopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3))-beta-D-glucopyranosyl)oxy)-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose', '1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose', '13-((2-O-beta-D-glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-ent-kaur-16-en-19-oic acid beta-D-glucopyranosyl ester', '13-[(2-O-beta-D-glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-oic acid beta-D-glucopyranosyl ester', 'REBAUDIOSIDE A [MI]', 'REBAUDIOSIDE A [FCC]', '92332-31-5', 'REBAUDIOSIDE A [INCI]', '522 - Stevia (Soft Drink)', 'SCHEMBL19769999', 'HELXLJCILKEWJH-NCGAPWICSA-N', 'HY-N0466', 'Rebaudioside A, >=96% (HPLC)', 'Tox21_200565', 's3796', 'AKOS037748820', 'CCG-270597', 'CS-5793', 'DB15136', 'NCGC00258119-01', '1ST40200', 'AS-18742', 'CAS-58543-16-1', 'Rebaudioside A, analytical reference material', 'Q63408635', 'Rebaudioside A, United States Pharmacopeia (USP) Reference Standard', '(4.ALPHA.)-13-((O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-.BETA.-D-GLUCOPYRANOSYL)OXY)KAUR-16-EN-18-OIC ACID .BETA.-D-GLUCOPYRANOSYL ESTER', '(4alpha)-13-((O-beta-D-GLUCOPYRANOSYL-(1->2)-O-(beta-D-GLUCOPYRANOSYL-(1->3))-beta-D-GLUCOPYRANOSYL)OXY)KAUR-16-EN-18-OIC ACID beta-D-GLUCOPYRANOSYL ESTER', '[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl](1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate', 'Stevia Powder', 'Glycoside A3', 'Rebaudioside A', 'Rebaudioside A', '58543-16-1']	966.430789	-5.1138999999999815	both	mcebio	pluskal_mce_1D3_A9_id
OMOMUFTZPTXCHP-UHFFFAOYSA-N	OMOMUFTZPTXCHP	CCCC(CCC)C(N)=O	CCCC(CCC)C(N)=O	Valpromide	['Valpromide', '2-PROPYLPENTANAMIDE', '2430-27-5', 'Depamide', '2,2-Di-n-propylacetamide', 'Dipropylacetamide', '2-Propylvaleramide', 'Valpramide', 'Pentanamide, 2-propyl-', '2-Propylpentamide', '2-Ethylvaleramide', 'Valpromide [INN]', 'Propyl-2 valeramide', 'Depamid', 'Valeramide, 2-propyl-', 'di-n-propylacetamide', 'MFCD00051534', 'RUA6CWU76G', 'DTXSID1023734', 'CHEBI:74562', 'Valpromide (INN)', 'NCGC00182080-02', 'alpha-Propylvaleramide', 'Valpromida', 'Valpromidum', 'Valpromidum [INN-Latin]', 'Valpromida [INN-Spanish]', 'EINECS 219-394-2', 'UNII-RUA6CWU76G', 'BRN 1750444', '2-Propylpentanamide; Valproic Acid Imp. F (EP); Valproic Acid Impurity F', 'Depamide (TN)', '2-propyl-pentanamide', 'di-n-propyl acetamide', '1nu3', '3g0i', 'VALPROMIDE [MI]', '.alpha.-Propylvaleramide', 'VALPROMIDE [MART.]', 'VALPROMIDE [WHO-DD]', 'SCHEMBL35392', 'CHEMBL93836', 'DTXCID203734', 'Valpromide, >=97% (NMR)', 'Valpromide, 1mg/ml in Methanol', 'HMS3886C09', 'HY-B2117', 'Tox21_113134', 's4991', 'AKOS005068257', 'CCG-266167', 'CS-8176', 'DB04165', 'NCGC00182080-03', 'NCGC00182080-04', 'AS-58130', 'SY096545', 'CAS-2430-27-5', 'NS00008328', 'A12328', 'D02766', 'VALPROIC ACID IMPURITY F [EP IMPURITY]', 'A817204', 'Q847560', 'SR-01000944932', 'SR-01000944932-1', 'W-107334', 'Z995089344', 'FT-0609288', 'A16980', 'Valpromide', 'Valpromide', '2430-27-5']	143.131014	1.6881	positive	mcebio	pluskal_mce_1D3_A9_id
KFFCKOBAHMGTMW-LGQRSHAYSA-N	KFFCKOBAHMGTMW	COc1c(OC)cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)cc1	COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	Phillyrin	['Phillyrin', 'UNII-VE9P4964MG', 'VE9P4964MG', '(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'phyllyrin', 'PHILLYRIN [MI]', 'PHILLYROSIDE, (+)-', 'SCHEMBL710957', 'Phillyrin, >=98% (HPLC)', 'CHEBI:80888', 'DTXSID40197589', 'HY-N0482', 's3926', 'AKOS037514776', 'CCG-269935', '1ST000538', 'CS-0009002', 'C17048', 'Q27151384', '.BETA.-D-GLUCOPYRANOSIDE, 4-((1S,3AR,4R,6AR)-4-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-METHOXYPHENYL', '4-((1S,3AR,4R,6AR))-4-(4-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-METHOXYPHENYL-.BETA.-D-GLUCOPYRANOSIDE', '4-(4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenyl, (1S-(1alpha,3aalpha,4beta,6aalpha))-beta-D-glucopyranoside', 'beta-D-Glucopyranoside, 4-(4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenyl, (1S-(1alpha,3aalpha,4beta,6aalpha))-', '487-41-2', 'Phillyrin', 'Phillyrin', '487-41-2']	534.210112	-0.9927599999999964	negative	mcebio	pluskal_mce_1D3_A9_id
GMYLVKUGJMYTFB-UHFFFAOYSA-N	GMYLVKUGJMYTFB	CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21	CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21	cc-115	['cc-115', '1228013-15-7', '1-ethyl-7-(2-methyl-6-(1H-1,2,4-triazol-5-yl)pyridin-3-yl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one', 'CC115', 'FII75TFH5L', 'Pyrazino[2,3-b]pyrazin-2(1H)-one, 1-ethyl-3,4-dihydro-7-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-', 'CHEMBL3586573', 'CC 115', '1-Ethyl-7-(2-methyl-6-(4H-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one', '5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)pyridin-3-yl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one', '1-Ethyl-7-(2-methyl-6-(1H-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino(2,3-b)pyrazin-2(1H)-one', '1-Ethyl-7-(2-methyl-6-(4H-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino(2,3-b)pyrazin-2(1H)-one', 'Pyrazino(2,3-b)pyrazin-2(1H)-one, 1-ethyl-3,4-dihydro-7-(2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl)-', 'GMYLVKUGJMYTFB-UHFFFAOYSA-N', '1-ETHYL-7-[2-METHYL-6-(1H-1,2,4-TRIAZOL-3-YL)PYRIDIN-3-YL]-3H,4H-[1,4]DIAZINO[2,3-B]PYRAZIN-2-ONE', 'UNII-FII75TFH5L', 'SCHEMBL135765', 'CC-115 [WHO-DD]', 'SCHEMBL14877034', 'BCP16702', 'EX-A3190', 'BDBM50093082', 'MFCD29036965', 'NSC793151', 's7891', 'AKOS030526334', 'CC-115?', 'CCG-267869', 'CS-4561', 'DB12740', 'NSC-793151', 'SB19164', 'AC-31527', 'AS-74848', 'HY-16962', 'NS00073352', 'A857120', 'Q27278003', '1-ethyl-7-[2-methyl-6-(1H-1,2,4-triazol-5-yl)pyridin-3-yl]-1H,2H,3H,4H-[1,4]diazino[2,3-b]pyrazin-2-one', '4-ethyl-6-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridyl]-1,2-dihydropyrazino[2,3-b]pyrazin-3-one', '1-Ethyl-7-(2-(1H-1,2,4-triazole-3-yl)-6-methyl-5-pyridyl)-3,4-dihydropyrazino[2,3-b]pyrazine-2(1H)-one', '1-Ethyl-7-(2-methyl-6-(4h-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1h)-o', 'cc-115', 'CC-115', '1228013-15-7']	336.144707	-0.1654499999999998	positive	mcebio	pluskal_mce_1D3_A9_id
SGUAFYQXFOLMHL-UHFFFAOYSA-N	SGUAFYQXFOLMHL	CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1	CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1	labetalol	['labetalol', '36894-69-6', 'Labetolol', 'Albetol', 'Ibidomide', 'Labetalolum', 'Normodyne', 'Trandate', '2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamide', 'Labetalolum [INN-Latin]', 'AH 5158', '5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide', 'HSDB 6537', 'EINECS 253-258-3', '2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide', 'Labetalol (INN)', '3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol', 'AH-5158A FREE BASE', 'CHEBI:6343', 'UNII-R5H8897N95', 'SCH-15719W FREE BASE', '2-Hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)benzamide', 'Benzamide, 2-hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)-', 'R5H8897N95', '2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide', 'DTXSID2023191', 'EC 253-258-3', '36894-69-6 (free base)', 'Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-', 'LABETALOL [INN]', 'Labetalolum (INN-Latin)', 'Labetalol [INN:BAN]', '2-hydroxy-5-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl}benzamide', 'Apo-Labetalol', 'kabetalol', 'labetalolo', '2-Hydroxy-5-(1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl)benzamide', 'Amipress (Salt/Mix)', 'Trandate (Salt/Mix)', 'Normodyne (Salt/Mix)', 'Spectrum_001607', 'LABETALOL [MI]', 'LABETALOL [HSDB]', 'Prestwick0_000277', 'Prestwick1_000277', 'Prestwick2_000277', 'Prestwick3_000277', 'Spectrum2_000863', 'Spectrum3_001581', 'Spectrum4_000184', 'Spectrum5_001010', 'LABETALOL [VANDF]', 'CHEMBL429', 'LABETALOL [WHO-DD]', 'SCHEMBL4582', 'Lopac0_000687', 'BSPBio_000154', 'BSPBio_003142', 'KBioGR_000727', 'KBioSS_002087', 'DivK1c_000474', 'SPBio_000905', 'SPBio_002373', 'BPBio1_000170', 'DTXCID603191', 'GTPL7207', 'BDBM25758', 'KBio1_000474', 'KBio2_002087', 'KBio2_004655', 'KBio2_007223', 'KBio3_002642', 'C07AG01', 'CHEBI:167638', 'NINDS_000474', 'Labetalol hydrochloride (Salt/Mix)', 'BCP31095', 'AH5158;Sch-15719W free base', 'MFCD00242941', 'AKOS015908406', 'CCG-204772', 'DB00598', 'DS-4652', 'SDCCGSBI-0050665.P004', 'IDI1_000474', 'NCGC00015595-03', 'NCGC00015595-04', 'NCGC00015595-06', 'NCGC00015595-07', 'NCGC00015595-12', 'NCGC00015595-14', 'NCGC00015595-19', 'NCGC00089800-02', 'AC-18747', 'Labetolol;Albetol;Normodyne;Apo-Labetalol', 'SBI-0050665.P003', 'HY-121383', 'AB00053659', 'CS-0081835', 'FT-0670696', 'NS00008578', 'C07063', 'C74903', 'D08106', 'AB00053659_13', 'EN300-1272609', 'A823444', 'L001344', 'Q958087', 'Q-201273', 'BRD-A07440155-003-05-6', 'BRD-A07440155-003-16-3', '5-(1-Hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)salicylamide', '2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzene-1-carboximidic acid', '3-Carboxamido-4-hydroxy-.alpha.-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol', '32780-40-8', '(non-labelled)Labetalol-d6', '32780-64-6', 'Labetalol (hydrochloride)', 'Labetalol hydrochloride', 'Labetalol HCL', 'Amipress', 'Presdate', 'ScH 15719W', 'AH 5158A', 'Sch-15719W', '2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamide hydrochloride', 'Ibidomide hydrochloride', 'Labetalol  hydrochloride', 'AH-5158A', '1GEV3BAW9J', 'NSC-290312', '32780-64-6 (HCl)', 'MLS000069666', 'DTXSID0044654', 'AH-5158A HYDROCHLORIDE', 'SCH-15719W HYDROCHLORIDE', 'AH-5158 hydrochloride;Sch-15719W', 'Labrocol', 'Pressalolo', 'SMR000058463', 'Ipolab', '2-Hydroxy-5-(1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl)benzamide HCl', '2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide hydrochloride', '2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride', '5-(1-Hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)salicylamide hydrochloride', '5-[1-Hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]salicylamide hydrochloride', '2-Hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]benzamide hydrochloride', '5-(1-Hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)salicylamide monohydrochloride', '5-[1-Hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]salicylamide monohydrochloride', 'Benzamide, 2-hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)-, monohydrochloride', 'DTXCID8024654', 'CCRIS 1086', 'SR-01000000209', 'EINECS 251-211-1', 'UNII-1GEV3BAW9J', 'NSC 290312', '2-hydroxy-5-(1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl)benzamide hydrochloride', '2-Hydroxy-5-(1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl)benzamide hydrochloride', 'Normodyne (TN)', 'Trandate (TN)', 'Prestwick_290', 'EINECS 276-694-6', 'MFCD00057663', 'LabetalolHydrochloride', '72487-34-4', 'Labetalol hydrochloride [USAN:USP:JAN]', 'AH-5158 hydrochloride', 'La.beta.lol hydrochloride', 'Opera_ID_1625', 'Benzamide,monohydrochloride', 'NCGC00016810-01', 'Salicylamide, hydrochloride', 'CAS-32780-64-6', 'Salicylamide, 5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)-, hydrochloride', 'SCHEMBL41230', 'MLS001148626', 'MLS002222197', 'SPECTRUM1503243', 'CHEBI:6344', 'CHEMBL1200323', 'AMY8842', 'HMS1568H16', 'HMS1922M13', 'Pharmakon1600-01503243', 'BCP13886', 'EX-A4940', 'HY-B1108', 'LABETALOL HYDROCHLORIDE [MI]', 'Tox21_110623', 'Tox21_302725', 'Tox21_500687', 'CCG-40314', 'Labetalol hydrochloride (JP17/USP)', 'LABETALOL HYDROCHLORIDE [JAN]', 'NSC290312', 'NSC758438', 's4291', 'LABETALOL HYDROCHLORIDE [USAN]', 'AKOS015895575', 'AC-1389', 'AH-5158', 'CS-4706', 'LABETALOL HYDROCHLORIDE [MART.]', 'LABETALOL HYDROCHLORIDE [VANDF]', 'LP00687', 'NC00571', 'NSC-758438', 'SS-4219', 'LABETALOL HYDROCHLORIDE [USP-RS]', 'LABETALOL HYDROCHLORIDE [WHO-DD]', 'NCGC00094044-01', 'NCGC00094044-02', 'NCGC00094044-03', 'NCGC00094044-04', 'NCGC00094044-05', 'NCGC00256847-01', 'NCGC00261372-01', '(R*,R*)-(1)-5-(1-Hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)salicylamide monohydrochloride', 'Benzamide,2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-, hydrochloride(1:1)', 'DB-048265', 'EU-0100687', 'FT-0630564', 'FT-0773231', 'LABETALOL HYDROCHLORIDE [ORANGE BOOK]', 'SW196595-3', 'LABETALOL HYDROCHLORIDE [EP MONOGRAPH]', 'D00600', 'LABETALOL HYDROCHLORIDE [USP MONOGRAPH]', 'Labetalol hydrochloride, >98% (TLC), powder', 'NORMOZIDE COMPONENT LABETALOL HYDROCHLORIDE', 'SR-01000000209-2', 'SR-01000000209-7', 'LABETALOL HYDROCHLORIDE COMPONENT OF NORMOZIDE', 'Q27252396', '2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamide HCl', 'Labetalol hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Labetalol hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Labetalol Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-, hydrochloride (1:1)', 'AH-5158 hydrochloride; Sch-15719W', 'labetalol', 'Labetalol (hydrochloride)', '32780-64-6']	328.178693	1.50886	both	mcebio	pluskal_mce_1D3_A9_id
TVWOWDDBXAFQDG-UHFFFAOYSA-N	TVWOWDDBXAFQDG	O=S(=O)(O)c1ccc(N=Nc2c(O)c3ccccc3c(S(=O)(=O)O)c2)c2ccccc12	O=S(=O)(O)c1ccc(N=Nc2c(O)c3ccccc3c(S(=O)(=O)O)c2)c2ccccc12	Azo rubin S	"['Azo rubin S', 'Acid Red 2C', '13613-55-3', 'azorubine', 'Azorubin', 'Karmesin', 'Acid Red 2S', 'Carmoisine ba', 'Carmoisine bss', 'Carmoisine fu', 'Carmoisine ws', 'Carmoisine supra', 'Carmoisine S', 'Carmoisine W', 'Acid Rubine', 'Chromotrop FB', 'Azo Rubine', 'Azo rubine af', 'Carmoisine GRN', 'Carmoisine LAS', 'Azo Rubin Extra', 'Cilefa Rubine R', 'Acetacid Red B', 'Kiton Rubine R', 'Crimson EMBL', 'Java Rubine N', 'Nacarat A Export', 'Carmoisine aluminum lake', 'Eurocert Azorubine', 'Hexacol Carmoisine', 'Azo rubin XX', 'Azo Rubine LZ', 'Azo Rubine XX', 'Fenazo Red C', 'Neklacid rubine W', 'Acid Rubine Extra', 'Airedale carmoisine', 'Hispacid Rubine F', 'Pontacyl Rubine R', 'Carmoisine BA-CF', 'Kiton Crimson 2R', 'Bucacid Azo Rubine', 'Carmoisine Aluminium Lake', 'Hidacid Azo Rubine', 'Amacid carmoisine B', 'Brilliant Carmoisine', 'Calcocid Rubine XX', 'Acid Fast Red FB', 'Azo rubine extra lc', 'Kenachrome Blue 2R', 'Food Red 5', 'Atul Crystal Red F', 'Neklacid Azorubine W', 'Azo Rubine for Food', 'Brilliant Crimson Red', 'Certicol Carmoisine S', 'Amacid Chrome Blue R', 'Diadem Chrome Blue G', 'Diadem Chrome Blue R', 'Nacarat Extra Pure A', 'Chrome Fast Blue 2R', 'Atul Acid Crystal Red', 'C.I. Food Red 3', 'Nylomine Acid Red P4B', 'Brilliant Acid Rubine M', 'Hexacol carmoisine conc.', 'Brasilan Azo Rubine 2NS', 'Brilliant Crimson 2R.FQ', 'Acid Brilliant Rubine 2G', 'Edicol Supra Carmoisine W', 'C.I. Acid Red 14, free acid', 'Lighthouse Chrome Blue 2R', 'Acid Brilliant Rubine 2GT', 'Edicol Supra Carmoisine WS', 'Azo Rubine S Specially Pure', 'E122', 'Nacarat', 'C.I. Acid Red No. 14', 'Azo rubine (biological stain)', 'Ext D and C Red No. 10', '83344C2N7U', 'Solar Rubine', 'HD Carmoisine', 'Erio Rubine B', 'Tertracid Red CA', 'Crimson 2EMBL', 'Standacol carmoisine', 'Solochrome Blue FB', 'Nacarat (VAN)', 'HD Carmoisine Supra', '4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid', 'Tertrochrome Blue FB', 'Acid Chrome Blue BA', 'Acid Chrome Blue 2R', 'Acid Chrome Blue FBS', '2-(4-sulfo-1-naphthylazo)-1-naphthol-4-sulfonic acid', 'Acid Chrome Blue BA-CF', 'C.I. Mordant Blue 79', 'Eniacid Brilliant Rubine 3B', '4-hydroxy-3-[(4-sulpho-1-naphthyl)azo]naphthalene-1-sulphonic acid', 'L. Red Z 3040', '(E)-4-Hydroxy-3-((4-sulfonaphthalen-1-yl)diazenyl)naphthalene-1-sulfonic acid', 'Acid Brilliant Rubine A2G conc.', 'NSC7807', 'NCI-C53849', 'Fruit Red A Extra Yellowish Geigy', 'C.I. Acid Red 14, Disodium Salt', '4-Hydroxy-3-((4-sulpho-1-naphthyl)azo)naphthalene-1-sulphonic acid', 'Lissamine red W', 'UNII-83344C2N7U', 'Disodium 2-(4-sulfo-1-naphthylazo)-1-naphthol-4-sulfonate', 'EINECS 237-098-1', 'C.I. Chromotrope FB', '7-Hydroxy-8-((4-sulfo-1-naphthyl)azo)-5-naphthalenesulfonic acid', 'SCHEMBL110093', 'SOLOCHROME BRILLIANT BLUE', 'CHEMBL1624506', 'DTXSID8047216', 'SCHEMBL15115265', 'SCHEMBL21274168', 'CHEBI:180754', 'TVWOWDDBXAFQDG-UHFFFAOYSA-N', '1-Naphthalenesulfonic acid, 4-hydroxy-3-((4-sulfo-1-naphthalenyl)azo)-', 'C.I. ACID RED 14 FREE ACID', 'C.I. ACID RED 14 (FREE ACID)', 'NS00013473', 'NS00085799', 'NS00100936', '2-(4-Sulfo-1-naphthylazo)-1-naphthol-4-sulfonate', 'Q27269382', '1-NAPHTHOL-4-SULFONIC ACID, 2-(4-SULFO-1-NAPHTHYLAZO)-', '4-hydroxy-3-[(4-sulfo-1-naphthalenyl) azo]-1-naphthalene sulfonic acid', '4-Hydroxy-3-[(4-sulfo-1-naphthalenyl)azo]-1-naphthalenesulfonic acid, 9CI', '4-hydroxy-3-[(4-sulonaphthalen-1-yl)diazenyl]naphthalene-1-sulonic acid', '4-hydroxy-3-[(E)-(4-sulfo-1-naphthyl)azo]naphthalene-1-sulfonic acid', '1-NAPHTHALENESULFONIC ACID, 4-HYDROXY-3-(2-(4-SULFO-1-NAPHTHALENYL)DIAZENYL)-', 'Chromotrope FB', '1-Hydroxy-2-[(4-sulfo-1-naphthyl)azo]naphthalene-4-sulfonic acid', '3567-69-9', 'Carmoisine', 'Acid red 14', 'C.I. Acid Red 14', 'CI ACID RED 14', 'Omega Chrome Blue FB', 'CI 14720', 'C.I. 14720', '11959 Red', 'CHEBI:82414', 'DR4641L47F', 'Poloxal Red 2BRED #1411959 Red', '1-Naphthalenesulfonic acid, 4-hydroxy-3-((4-sulfo-1-naphthalenyl)azo)-, disodium salt', 'E 122', 'disodium;4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate', 'Poloxal Red 2B', 'CI Acid Red', 'Carmoisin [German]', 'CI Food Red 3', '2-(4-Sulfo-1-naphthylazo)-1-naphthol-4-sulfonic acid, disodium salt', 'Carmoisin', 'Nacarat Extra Pure 1A', '4-Hydroxy-3-((4-sulfo-1-naphthalenyl)azo)-1-naphthalenesulfonic acid, disodium salt', 'Brilliant Crimson 2R. FQ', 'disodium 4-hydroxy-3-[(E)-(4-sulfonato-1-naphthyl)diazenyl]naphthalene-1-sulfonate', 'Cerven kysela 14 [Czech]', 'Red #14', 'Cerven kysela 14', '1-Naphthalenesulfonic acid, 4-hydroxy-3-(2-(4-sulfo-1-naphthalenyl)diazenyl)-, sodium salt (1:2)', 'CCRIS 163', 'Schultz Nr. 208 [German]', 'NSC-7807', 'Cerven potravinarska 3 [Czech]', 'Ext D & C Red No. 10', 'Schultz Nr. 208', 'Cerven potravinarska 3', 'CI Acid Red 14, disodium salt', 'HSDB 4137', 'NSC 7807', 'EINECS 222-657-4', 'UNII-DR4641L47F', 'Carmoisine B', 'disodium;4-hydroxy-3-[(E)-(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate', 'Sodium 4-hydroxy-3-((4-sulfonatonaphthalen-1-yl)diazenyl)naphthalene-1-sulfonate', '1-Naphthalenesulfonic acid, 4-hydroxy-3-[2-(4-sulfo-1-naphthalenyl)diazenyl]-, sodium salt (1:2)', 'MFCD00003978', 'Azorubin (E122)', 'Disodium 2-(4-sulpho-1-naphthylazo)-1-naphthol-4-sulphonate', ""4-Hydroxy-3,4'-azodi-1-naphthalenesulfonic acid, disodium salt"", 'AZORUBINE [MI]', ""1-Naphthalenesulfonic acid, 4-hydroxy-3,4'-azodi-, disodium salt"", ""4-Hydroxy-3,4'-azodi-1-naphthalenesulphonic acid, disodium salt"", 'CARMOISINE E122', 'CARMOISINE [IARC]', '2-(4-Sulpho-1-naphthylazo)-1-naphthol-4-sulphonic acid, disodium salt', 'CI-FOOD RED 3', 'Disodium salt of 2-(4-sulpho-1-naphthylazo)-1-naphthol-4-sulphonic acid', 'AZORUBINE [USP-RS]', 'CARMOISINE [MART.]', '4-Hydroxy-3-((4-sulpho-1-naphthalenyl)azo)-1-naphthalenesulphonic acid, disodium salt', 'SCHEMBL42707', 'CARMOISINE (E122)', 'SCHEMBL342870', 'Carmoisine, analytical standard', 'ACID RED 14 [INCI]', 'INS NO.122', 'CHEMBL1552837', 'DTXSID3021225', 'INS-122', 'CI 14720 [INCI]', 'Chromotrope FB, Dye content 50 %', 'Disodium 4-hydroxy-3-((4-sulphonatonaphthyl)azo)naphthalenesulphonate', 'C.I. ACID RED 14 [HSDB]', 'AKOS004901410', 'Azo Rubine (50per cent Dye content)', 'NCGC00164088-01', 'A0580', 'CI-(1975)NO.14720', 'E-122', 'C19358', 'D88283', 'Azorubin (E122) 100 microg/mL in Acetonitrile', 'Q409676', 'sodium (E)-4-hydroxy-3-((4-sulfonatonaphthalen-1-yl)diazenyl)naphthalene-1-sulfonate', '3,4-Dihydro-3-[2-[4-(sodiosulfo)-1-naphthyl]hydrazono]-4-oxonaphthalene-1-sulfonic acid sodium salt', 'Azorubine; Acid Red 14; E122', 'Azo rubin S', 'Carmoisine', '3567-69-9']"	458.024243	2.3109100000000007	missing	mcebio	pluskal_mce_1D3_A9_id
KOHIRBRYDXPAMZ-YHDSQAASSA-N	KOHIRBRYDXPAMZ	OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1	O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1	Levonebivolol	"['Levonebivolol', '118457-16-2', 'l-nebivolol', '(-)-Nebivolol', 'Levonebivolol [INN]', '118457-14-0', '(-)-SSSR-nebivolol', '(R,S,S,S)-nebivolol', 'R 67145', 'GMK2E335DQ', 'CHEBI:64020', 'UNII-GMK2E335DQ', ""(1S,1'S)-2,2'-iminobis{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol}"", '(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol', '(S)-1-((R)-6-fluorochroman-2-yl)-2-(((S)-2-((S)-6-fluorochroman-2-yl)-2-hydroxyethyl)amino)ethan-1-ol', ""[2R,alphaS,2'S,alpha'S]-alpha,alpha'-[imino-bis(methylene)]bis[6-fluoro-3,4-dehydro-2H-1-benzopyran-2-methanol]"", 'R-67145', 'rel-Nebivolol', '(-)-Nebivolol; Levonebivolol; l-Nebivolol', 'Nebivolol (USAN/INN)', 'R67145', 'LEVONEBIVOLOL [WHO-DD]', 'SCHEMBL7919700', 'CHEMBL2365658', 'KOHIRBRYDXPAMZ-YHDSQAASSA-N', 'HMS3886O20', 'HY-B0203', 's5739', 'AKOS040752538', 'AT27091', 'D05127', 'Q27132969', ""(+/-)[R*,S*,S*,S*]-alpha,alpha'-[imino-bis (methylene)] bis [6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]"", '(|AS,|A inverted exclamation markaS,2R,2 inverted exclamation markaS)-|A,|A inverted exclamation marka-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]', '(1S)-2-(((2S)-2-((2R)-6-FLUORO-3,4-DIHYDRO-2H-CHROMEN-2-YL)-2-HYDROXYETHYL)AMINO)-1-((2S)-6-FLUORO-3,4-DIHYDRO-2H-CHROMEN-2-YL)ETHANOL', ""2H-1-Benzopyran-2-methanol, alpha,alpha'-(iminobis(methylene))bis(6-fluoro-3,4-dihydro-, (2S-(2R*(R*(R*(S*)))))-"", 'Nebivolol', 'Nebivolol Impurity A', '1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethan-1-ol', '152520-56-4', 'Nebivolol (hydrochloride)', 'Nebivolol hydrochloride', 'Nebivolol HCl', 'rac Nebivolol hydrochloride', '(R,S,S,S)-nebivolol hydrochloride', '920299-33-8', 'CHEMBL2358570', 'DTXSID1049065', 'NCGC00183875-01', 'R 065824 hydrochloride', '(1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;hydrochloride', 'DTXCID6028991', 'CAS-169293-50-9', 'Bystolic (TN)', 'Nebivolol hydrochloride- Bio-X', 'SCHEMBL2284755', 'HY-B0203A', 'CHEBI:132914', 'Tox21_113618', 'BDBM50248124', 'MFCD30833876', 's1549', 'AKOS030228370', 'Tox21_113618_1', '(R,S,S,S)-nebivolol monohydrochloride', 'CCG-269147', 'KS-1455', 'NCGC00263579-01', 'BN164638', 'Nebivolol hydrochloride, >=98% (HPLC)', 'N0954', 'C13562', 'D06622', 'A809319', ""(+/-)-[2R*(1S*5S*(S*))]-alpha,alpha'-[Iminobis(methylene)bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol)"", ""(+/-)[R*,S*,S*,S*]-alpha,alpha'-[imino-bis (methylene)] bis [6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol] hydrochloride"", '(1R)-1-[(2R)-6-Fluoro-3,4-dihydro-2H-chromen-2-yl]-2-({(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl}amino)ethanol (HCl)', '(1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-({(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}amino)ethan-1-ol hydrochloride', '(1S)-1-[(2S)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-oxidanyl-ethyl]amino]ethanol hydrochloride', '(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-[[(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]ethanol hydrochloride', '(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-N-{(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}-2-hydroxyethan-1-aminium chloride', 'Levonebivolol', 'Nebivolol (hydrochloride)', '152520-56-4']"	405.175165	1.3293599999999997	both	mcebio	pluskal_mce_1D3_A9_id
GLFDLEXFOHUASB-UHFFFAOYSA-N	GLFDLEXFOHUASB	CCCCCCCCCCCCCC[N+](C)(C)C	CCCCCCCCCCCCCC[N+](C)(C)C	Trimethyltetradecylammonium	['Trimethyltetradecylammonium', '10182-92-0', 'Cetrimide', 'trimethyl(tetradecyl)azanium', 'Tetradecyltrimethylammonium', 'tetradonium', 'Y3IR7RCT6J', 'Myristyltrimethylammonium; Tetradecyltrimethylammonium', 'myristyltrimethylammonium', 'NCGC00166121-01', 'N,N,N-Trimethyl-1-tetradecanaminium', 'UNII-Y3IR7RCT6J', 'EINECS 233-454-5', 'TETRADONIUM ION', 'TETRADONIUM CATION', 'SCHEMBL119448', 'CHEMBL113150', 'CHEMBL1180003', 'DTXSID9045009', 'GLFDLEXFOHUASB-UHFFFAOYSA-N', 'BDBM50060597', 'AMMONIUM, TRIMETHYLTETRADECYL-', 'Trimethyl-tetradecyl-ammonium; bromide', 'AKOS015915095', '1-Tetradecanaminium, N,N,N-trimethyl-', 'NCGC00166121-02', 'DB-257225', 'NS00002337', 'Alkyl trimethyl ammonium compound C14 (ATMAC C14)', 'Q27294221', 'Myristyltrimethylaminium', 'N,N,N-trimethyltetradecan-1-aminium', 'FT-0653320', '1119-97-7', 'Tetradecyltrimethylammonium (bromide)', 'Myristyltrimethylammonium bromide', 'Tetradecyltrimethylammonium bromide', 'Tetradonium bromide', 'MITMAB', '8044-71-1', 'N,N,N-trimethyltetradecan-1-aminium bromide', 'Tetradecyl Trimethyl Ammonium Bromide', 'Mytab', 'Myrtrimonium bromide', 'TTAB', 'trimethyl(tetradecyl)azanium;bromide', 'Tetradonium bromide [INN]', '1-Tetradecanaminium, N,N,N-trimethyl-, bromide', 'Trimethyl(tetradecyl)ammonium bromide', 'Trimethyltetradecylammonium bromide', 'trimethyl(tetradecyl)azanium bromide', 'N,N,N-Trimethyl-1-tetradecanaminium bromide', 'Ammonium, trimethyltetradecyl-, bromide', 'MTAB', 'CHEBI:3565', 'DTXSID0044367', '8483H94W1E', 'Morpan T', 'Quaternium 13', '1-Tetradecanaminium, N,N,N-trimethyl-, bromide (1:1)', 'DTXCID8024367', 'Myrtrimonium bromide;Cetrimide BP; MTAB; Microcide II; Morpan T;', 'Tetradonio bromuro', 'Tetradonio bromuro [DCIT]', 'Tetradonii bromidum', 'MFCD00011770', 'CAS-1119-97-7', 'Bromuro de tetradonio', 'Trimethylmyristylammonium bromide', 'Bromure de tetradonium', 'Tetradonii bromidum [INN-Latin]', 'EINECS 214-291-9', 'Bromure de tetradonium [INN-French]', 'Bromuro de tetradonio [INN-Spanish]', 'Quammonium', 'Cetrimide bromide', 'UNII-8483H94W1E', 'Myristyl trimethyl ammonium bromide', 'N-Tetradecyltrimethylammonium bromide', 'CETRIMIDES', 'Dynamin Inhibitor II', 'Sumquat 6110', '(1-TETRADECYL)TRIMETHYLAMMONIUM BROMIDE', 'AMMONIUM, TETRADECYLTRIMETHYL-, BROMIDE', 'EC 214-291-9', 'SCHEMBL59988', 'Myristyltrimethylaminium bromide', 'RHODAQUAT M-214C/99', 'Tetradecyltrimethylammmonium bromide', 'MYRTRIMONIUM BROMIDE [INCI]', 'HY-D0839', 'Trimethyltetradecyl Ammonium Bromide', 'Tox21_112327', 'Tox21_302067', 'AKOS015907427', 'Tox21_112327_1', 'JC10043', 'Ammonium methyl triethyltetrafluoroborate', 'NCGC00166121-03', 'NCGC00255707-01', 'AS-12887', 'N,N,N-trimethyltetradecan-1-aminiumbromide', 'DB-050409', 'CS-0014809', 'FT-0604996', 'MYRISTYLTRIMETHYLAMMONIUM BROMIDE [MI]', 'T0906', '(1-Tetradecyl)trimethylammonium bromide, 98%', 'D02164', 'F21408', 'T-6750', 'A802464', 'A839915', 'Q27106133', 'Trimethyltetradecylammonium', 'Tetradecyltrimethylammonium (bromide)', '1119-97-7']	256.299877	5.393700000000005	positive	mcebio	pluskal_mce_1D3_A10_id
JOPCJJSYRPUEDS-UHFFFAOYSA-N	JOPCJJSYRPUEDS	NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3c1cc(F)cc3)n2	NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3c1cc(F)cc3)n2	Sisunatovir	"['Sisunatovir', '1903763-82-5', 'RV521', 'RV-521', 'Sisunatovir [USAN]', 'KE63TTO7WK', 'UNII-KE63TTO7WK', 'RV521.HCl', 'WHO 11253', ""Spiro(cyclopropane-1,3'-(3H)indol)-2'(1'H)-one, 1'-((5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl)methyl)-6'-fluoro-"", ""1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one"", ""1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one"", 'RV521 free base', 'SISUNATOVIR [INN]', 'SISUNATOVIR [WHO-DD]', 'CHEMBL4297497', 'SCHEMBL19470916', 'JOPCJJSYRPUEDS-UHFFFAOYSA-N', 'Sisunatovir (Synonyms: RV521)?', 'EX-A4653', 'BDBM50572450', 'RV 521', 'AKOS040746312', 'MS-28057', 'HY-123475', 'CS-0082715', 'PF-07923568', 'G16263', ""1'-((5-(AMINOMETHYL)-1-(4,4,4-TRIFLUOROBUTYL)-1H-BENZIMIDAZOL-2-YL)METHYL)-6'-FLUOROSPIRO(CYCLOPROPANE-1,3'-(3H)INDOL)-2'(1'H)-ONE"", ""1'-((5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzo[d]imidazol-2-yl)methyl)-6'-fluorospiro[cyclopropane-1,3'-indolin]-2'-one"", 'WVA', 'Sisunatovir (Synonyms: RV521)', 'Sisunatovir', 'Sisunatovir', '1903763-82-5']"	446.172974	3.5818400000000024	positive	mcebio	pluskal_mce_1D3_A10_id
BMOUOZDRMBLNSI-UHFFFAOYSA-N	BMOUOZDRMBLNSI	O=C(Nc1ccncc1)c1cn(Cc2cc(Cl)c(Cl)cc2)c(=O)c2c1n(C1CCNCC1)nc2	O=C(Nc1ccncc1)c1cn(Cc2cc(Cl)c(Cl)cc2)c(=O)c2c1n(C1CCNCC1)nc2	BDP-13176	['BDP-13176', '2290660-61-4', 'CHEMBL4452711', '5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{N}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide', '5-[(3,4-dichlorophenyl)methyl]-4-oxo-1-piperidin-4-yl-N-pyridin-4-ylpyrazolo[4,3-c]pyridine-7-carboxamide', 'EX-A5023', 'BDBM50526225', 'AKOS040759651', 'BDP-13176?', 'MS-29229', 'HY-111578', 'CS-0087325', 'G17615', '5-[(3,4-dichlorophenyl)methyl]-4-oxo-1-(piperidin-4-yl)-N-(pyridin-4-yl)pyrazolo[4,3-c]pyridine-7-carboxamide', 'H0N', 'BDP-13176', 'BDP-13176', '2290660-61-4']	496.118129	4.106340000000002	both	mcebio	pluskal_mce_1D3_A10_id
GLYPKDKODVRYGP-UHFFFAOYSA-O	GLYPKDKODVRYGP	COc1c(O)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	COc1c(O)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	Berberrubine	['Berberrubine', '17388-19-1', 'Berberrubin', 'Beroline', '9-Berberoline', 'Chileninone', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-', '17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol', 'ZZT5GBZ8KE', 'MLS002472969', 'SCHEMBL910779', 'CHEMBL203135', 'DTXSID90169675', 'AKOS037514567', '6847-93-4 (INNER SALT)', 'NCI60_042148', 'SMR001397076', '10-Methoxy-5,6-dihydrobenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium-9-ol', '5,6-Dihydro-9-hydroxy-10-methoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', 'Benzo[g]benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-', 'Berbinium, 7,8,13,13a-tetradehydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)-', '15401-69-1', 'Berberrubine (chloride)', 'Berberrubine chloride', 'Beroline chloride', '9-Berberoline chloride', '17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;chloride', 'NSC96347', '9-hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride', '9-Hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride', 'Beberrubine Chloride', 'Berberrubine hydrochloride', '5,6-Dihydro-9-hydroxy-10-methoxybenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium chloride', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride', 'Berbinium, 7,8,13,13a-tetradehydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)-, chloride', 'BERBERRUBINE, DIHYDRATE', 'CHEMBL1223099', 'CHEBI:175111', 'BCP29956', 'NSC 96347', 'NSC-96347', 'AKOS025149081', 'CCG-268127', 'AC-34896', 'AS-77884', 'HY-125850', 'CS-0009733', 'FT-0697742', 'Berberrubine chloride pound>>Beroline chloride', '10.14272/GYFSYEVKFOOLFZ-UHFFFAOYSA-N.1', 'doi:10.14272/GYFSYEVKFOOLFZ-UHFFFAOYSA-N.1', 'Benzo[g]-1,6-a]quinolizium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride,', 'Berbinium,8,13,13a-tetradehydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)-, chloride', 'Berberrubine', 'Berberrubine (chloride)', '15401-69-1']	322.107384	0.08051	positive	mcebio	pluskal_mce_1D3_A10_id
MPUQHZXIXSTTDU-QXGSTGNESA-N	MPUQHZXIXSTTDU	NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O	NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O	Pevonedistat	['Pevonedistat', 'MLN4924', '905579-51-3', 'MLN-4924', 'MLN 4924', 'Pevonedistat (MLN-4924)', '((1S,2S,4R)-4-(4-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate', 'MLN-4924003', 'S3AZD8D215', 'Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester', '905579-51-3 (free base)', 'Pevonedistat (USAN)', 'PEVONEDISTAT [USAN]', '[(1s,2s,4r)-4-{4-[(1s)-2,3-Dihydro-1h-Inden-1-Ylamino]-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl}-2-Hydroxycyclopentyl]methyl Sulfamate', 'MLN4924 (hydrochloride)', '((1S,2S,4R)-4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate', 'Sulfamic acid, ((1S,2S,4R)-4-(4-(((1S)-2,3-dihydro-1H-inden-1-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl ester', 'Pevonedistat [USAN:INN]', 'pevonedistatum', 'UNII-S3AZD8D215', '3gzn', '((1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl)methyl sulfamate', 'B39', 'Pevonedistat; MLN4924', 'PEVONEDISTAT [INN]', '((1S,2S,4R)-4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulphamate', 'MLS006010830', 'PEVONEDISTAT [WHO-DD]', 'SCHEMBL192875', 'TAK924', 'CHEMBL1231160', 'CHEBI:95028', 'GTPL12117', 'TAK-924', 'CHEBI:145535', 'MPUQHZXIXSTTDU-QXGSTGNESA-N', 'DTXSID701022549', 'EX-A1472', 'BDBM50285607', 'MFCD17215201', 'MLN-4924?', 'NSC793435', 'AKOS025401927', 'CS-0348', 'DB11759', 'NSC-793435', 'NCGC00345794-02', 'NCGC00345794-07', 'NCGC00345794-10', '[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate', '[(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo [2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate', '4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl methyl sulfamidate', 'AC-27394', 'HY-70062', 'SMR004701757', 'NS00072840', 'D10413', 'BRD-K67844266-001-01-3', 'Q27166792', 'Z2739897698', '((1S,2S,4R)-4-(4-(((1S)-2,3-DIHYDRO-1H-INDEN-1-YL)AMINO(-7H-PYRROLO(2,3-D)PYRIMIDIN-7-YL)-2-HYDROXYCYCLOPENTYL)METHYL SULFAMATE', '((1S,2S,4R)-4-(4-((S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate', '((1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]-pyrimidin-7-yl}-2-hydroxycyclopentyl)methyl sulfamate', '[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxy-cyclopentyl]methyl sulfamate', 'Pevonedistat', 'Pevonedistat', '905579-51-3']	443.162725	1.144349999999999	both	mcebio	pluskal_mce_1D3_A10_id
SFKQVVDKFKYTNA-DZCXQCEKSA-N	SFKQVVDKFKYTNA	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	FELYPRESSIN	['FELYPRESSIN', 'PLV-2', '56-59-7', 'Felypressine', 'Felypressinum', '2-(L-Phenylalanine)-8-L-lysinevasopressin', 'Felipresina', 'Felypressin Acetate', 'Phe(2)-Lys(8)-vasopressin', 'DTXSID6048599', 'CHEBI:60564', '(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', 'L-Cysteinyl-L-phenylalanyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1-6)disulfide', '1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-lysylglycinamide', 'Felipresina [INN-Spanish]', 'Felypressine [INN-French]', 'Felypressinum [INN-Latin]', 'UNII-17N2918V6G', 'NCGC00182033-01', 'EINECS 200-282-7', 'Vasopressin, 2-L-phenylalanine-8-L-lysine-', 'SCHEMBL33291', 'CHEMBL3185126', 'DTXCID6028525', 'HY-A0182', 'Tox21_112932', 'AKOS030529558', '17N2918V6G', 'CS-5837', 'DB00093', 'CAS-56-59-7', 'L-Cysteinyl-L-phenylalanyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1->6)disulfide', 'NS00033543', 'A12648', 'H-[Cys-Phe-Phe-Gln-Asn-Cys]-Pro-Lys-Gly-NH2', 'A913370', '(S)-N-((S)-6-amino-1-((2-amino-2-oxoethyl)amino)-1-oxohexan-2-yl)-1-((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide', 'FELYPRESSIN', 'Felypressin', '56-59-7']	1039.436792	-4.144120000000012	missing	mcebio	pluskal_mce_1D3_A10_id
NODILNFGTFIURN-USYOXQFSSA-N	NODILNFGTFIURN	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	68406-26-8	['68406-26-8', 'W6V49A8FJQ', 'CHEMBL507688', 'CHEBI:77153', 'UNII-W6V49A8FJQ', 'DTXSID601317092', 'HY-N0041', 'BDBM50317540', 'Ginsenoside Rb3, analytical standard', 'MFCD10566396', 's9208', 'AKOS037514669', 'CCG-270634', 'CS-3831', 'NCGC00485982-01', '1ST15593', 'Q27146709', '(3beta,12beta)-20-{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-3-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-20-YL 6-O-.BETA.-D-XYLOPYRANOSYL-', '3beta-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]-20-[beta-D-xylopyranosyl-(1->2)-beta-D glucopyranosyloxy]dammar-24-en-12beta-ol', 'alpha-D-Glucopyranoside, (3-beta,12-beta)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-20-yl 6-O-beta-D-xylopyranosyl-', 'Gypenoside IV', 'Ginsenoside Rb3', '68406-26-8', 'Ginsenoside Rb3', '68406-26-8']	1078.592375	-1.5634999999999817	missing	mcebio	pluskal_mce_1D3_A10_id
CPZBLNMUGSZIPR-NVXWUHKLSA-N	CPZBLNMUGSZIPR	O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2	O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2	Palonosetron	['Palonosetron', '135729-61-2', '2-Qhbiqo', '(-)-Palonosetron', 'Aloxi', 'Palonosetron [INN]', 'Palonosetronum', 'Palonosetron, (3as, 3s)-', 'UNII-5D06587D6R', 'CHEBI:85161', '5D06587D6R', 'NSC-743769', 'Aloxi (TN)', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one', 'DTXSID5048342', 'Palonosetron (INN)', '2-(1-Azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benz(de)isoquinolin-1-one', 'NSC 743769', '(S-(R*,R*))-2-(1-Azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benz(de)isoquinolin-1-one', '(S)-2-((S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one', '(3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one', '1H-Benz(de)isoquinolin-1-one, 2-(1-azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-, (S-(R*,R*))-', '1H-BENZ(DE)ISOQUINOLIN-1-ONE, 2-(3S)-1-AZABICYCLO(2.2.2)OCT-3-YL-2,3,3A,4,5,6-HEXAHYDRO-, (3AS)-', '(3aS)-2-((3S)-1-azabicyclo(2.2.2)octan-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo(de)isoquinolin-1-one', 'Palonosetron; Aloxi', 'PALONOSETRON [MI]', 'SCHEMBL3746', 'PALONOSETRON [VANDF]', 'PALONOSETRON [WHO-DD]', 'GTPL7486', 'CHEMBL1189679', 'DTXCID6028317', 'SCHEMBL13391549', 'A04AA05', 'CPZBLNMUGSZIPR-NVXWUHKLSA-N', 'HMS3886A22', 'BCP07225', 'HY-A0018', 'BDBM50417287', 'MFCD07783848', 's5740', 'AKOS015967749', 'AKOS025311243', 'CS-0385', 'DB00377', 'NCGC00271490-05', '1H-Benz(de)isoquinolin-1-one, 2-((3S)-1-azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-, (3aS)-', 'AS-35217', 'D07175', 'EN300-220764', 'AB00698542-05', 'AB00698542_07', 'Q-100993', 'Z2185274784', '(5S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0,5,13]trideca-1(12),9(13),10-trien-2-one', '1021481-16-2', 'P-226', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.', '135729-62-3', 'Palonosetron (Hydrochloride)', 'Palonosetron hydrochloride', 'PALONOSETRON HCl', 'Onicit', 'RS-25259-197', '(S,S)-Palonosetron Hydrochloride', 'Palonocetron hydrochloride', 'Palonosetron (as hydrochloride)', 'DTXSID8046610', 'CHEBI:85157', 'RS 25259-197', '(3aS)-2-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one monohydrochloride', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride', '1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)-', '23310D4I19', 'DTXCID6026610', '(3aS)-2,3,3a,4,5,6-Hexahydro-2-((3S)-3-quinuclidinyl)-1H-benz(de)isoquinolin-1-one monohydrochloride', '(S)-2-((S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one hydrochloride', '(R,S)-Palonosetron HCl', '(S,R)-Palonosetron HCl', 'CAS-135729-62-3', 'Onicita', 'Paloxi', 'Palonosetron Hydrochloride [USAN]', 'UNII-23310D4I19', 'Palonosetron hydrochloride [USAN:JAN]', 'Palonosetronhydrochloride', 'NCGC00166415-01', 'CHEMBL1720', 'MLS001424202', 'SCHEMBL182478', 'RS 25259 197', '(3aS)-palonosetron hydrochloride', 'Palonosetron hydrochloride- Bio-X', 'Palonosetron hydrochloride (Aloxi)', 'EX-A4360', 'HY-A0021', 'Tox21_112421', 'MFCD00939524', 'NSC743769', 's3050', 'Palonosetron hydrochloride (JAN/USP)', 'AKOS015895112', 'AKOS026751493', 'Tox21_112421_1', 'AC-1293', 'CCG-101081', 'CCG-221268', 'CS-0621', 'NC00331', 'PALONOSETRON HYDROCHLORIDE [MI]', 'PALONOSETRON HYDROCHLORIDE [JAN]', 'NCGC00166415-03', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one hydrochloride', 'AS-75066', 'BP164227', 'PALONOSETRON HYDROCHLORIDE [MART.]', 'RS 25259', 'SMR000469233', 'PALONOSETRON HYDROCHLORIDE [USP-RS]', 'PALONOSETRON HYDROCHLORIDE [WHO-DD]', 'Palonosetron hydrochloride, >=98% (HPLC)', 'P-225', 'P2051', 'PALONOSETRON HYDROCHLORIDE [EMA EPAR]', 'D05343', 'PALONOSETRON HYDROCHLORIDE [ORANGE BOOK]', 'AKYNZEO COMPONENT PALONOSETRON HYDROCHLORIDE', 'PALONOSETRON HYDROCHLORIDE [USP MONOGRAPH]', '7-Amino-3-(hydroxymethyl)-3-cephem-4-carboxylicacid', 'PALONOSETRON HYDROCHLORIDE COMPONENT OF AKYNZEO', 'Q27158366', '(S,R)-Palonosetron Hydrochloride Contains up to ~35% (R,R)-isomer', '1H-Benz[de]isoquinolin-1-one,3,3a,4,5,6-hexahydro-, (3aS)- hydrochloride', '1H-Benz[de]isoquinolin-1-one,3,3a,4,5,6-hexahydro-, [S-(R*,R*)]-, hydrochloride', 'Palonosetron hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one hydrochloride', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one--hydrogen chloride (1/1)', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride.', '(3as)-2-[(s)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-1-oxo-1h-benz[de]isoquinoline hydrochloride', '(3S)-3-[(3aS)-1-oxo-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinolin-2(3H)-yl]-1-azabicyclo[2.2.2]octan-1-ium chloride', '(5S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0?,(1)(3)]trideca-1(13),9,11-trien-2-one hydrochloride', '1H-Benz(de)isoquinolin-1-one, 2-(3S)-1-azabicyclo(2.2.2)oct-3-yl-2,3,3a,4,5,6-hexahydro-, monohydrochloride, (3aS)-', 'Palonosetron', 'Palonosetron (Hydrochloride)', '135729-62-3']	296.188863	2.492370000000001	positive	mcebio	pluskal_mce_1D3_A10_id
RUDATBOHQWOJDD-BSWAIDMHSA-N	RUDATBOHQWOJDD	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	chenodeoxycholic acid	['chenodeoxycholic acid', 'Chenodiol', '474-25-9', 'Chenix', 'Chenic acid', 'Cdca', 'Chenodesoxycholic acid', 'Chenodeoxycholate', 'Gallodesoxycholic acid', 'Chendol', 'Anthropodeoxycholic acid', 'Anthropodesoxycholic acid', 'Anthropododesoxycholic acid', 'Chenofalk', 'Chenodesoxycholsaeure', 'Chenocol', 'Chenossil', 'Cholanorm', 'Xenbilox', 'Fluibil', 'Henohol', 'Chenique Acid', 'Chenocholic acid', 'Chenodiol [USAN]', '3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid', 'Acido chenodeoxicholico', 'Acide chenodeoxycholique', 'Acidum chenodeoxycholicum', '7-alpha-Hydroxylithocholic acid', '3alpha,7alpha-Dihydroxy-5beta-cholanic acid', 'Sodium chenodeoxycholate', '7alpha-hydroxylithocholic acid', 'Chenodesoxycholsaeure [German]', 'CCRIS 2195', '3-alpha,7-alpha-Dihydroxycholanic acid', 'UNII-0GEI24LG0J', 'EINECS 207-481-8', '0GEI24LG0J', '3-alpha,7-alpha-Dihydroxycholansaeure', 'Acide chenodeoxycholique [INN-French]', 'Acido chenodeoxicholico [INN-Spanish]', 'Acidum chenodeoxycholicum [INN-Latin]', 'NSC 657949', 'DTXSID2020260', 'CHEBI:16755', 'Acid, Chenic', '3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid', '3-alpha,7-alpha-Dihydroxycholansaeure [German]', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-', 'NSC-657949', 'NSC-757798', 'Chenodeoxycholic acid [INN]', 'DTXCID40260', '(3alpha,5beta,7alpha)-3,7-dihydroxycholan-24-oic acid', '5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-', '(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'EC 207-481-8', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)-', 'Chenodiol (USAN)', '(3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid', 'Leadiant (formerly Chenodeoxycholic acid sigma-tau)', 'Chenodal', 'CHENODEOXYCHOLIC ACID (MART.)', 'CHENODEOXYCHOLIC ACID [MART.]', 'Acid, Chenique', 'Acide chenodeoxycholique (INN-French)', 'Acido chenodeoxicholico (INN-Spanish)', 'Acidum chenodeoxycholicum (INN-Latin)', '5beta-Cholanic acid-3alpha,7alpha-diol', 'Chendeoxycholic Acid', 'CHENODEOXYCHOLIC ACID (EP IMPURITY)', 'CHENODEOXYCHOLIC ACID [EP IMPURITY]', 'CHENODEOXYCHOLIC ACID (EP MONOGRAPH)', 'CHENODEOXYCHOLIC ACID [EP MONOGRAPH]', 'Acid, Chenodeoxycholic', 'Acid, Gallodesoxycholic', 'URSODEOXYCHOLIC ACID IMPURITY A (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY A [EP IMPURITY]', 'Chenocedon', 'Chendal', 'Chenodex', 'Chenorm', 'Hekbilin', 'Kebilis', 'MFCD00064142', 'NSC657949', 'NCGC00016387-02', '(R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'CAS-474-25-9', 'JN3', 'chenodeoxycholic-acid', 'acido quenodeoxicolico', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3a,5b,7a)-', '(+)-chenodeoxycholate', 'acido chenodesossicolico', 'acide chenodesoxycholique', 'CHENODIOL [MI]', 'Prestwick0_000285', 'Prestwick1_000285', 'Prestwick2_000285', 'Prestwick3_000285', 'Spectrum5_002009', 'CHENIX (TN)', 'CHENODIOL [VANDF]', '(+)-chenodeoxycholic acid', 'bmse000908', '7a-Hydroxy-desoxycholsaeure', 'chAnodAsoxycholique (acide)', 'BIDD:PXR0056', 'SCHEMBL25055', 'BSPBio_000190', 'GTPL608', 'MLS002154253', '3a,7a-dihydroxy-5b-cholanate', 'SPBio_002409', '3,7-Dihydroxy-5-Cholanicacid', 'BPBio1_000210', 'CHEMBL240597', 'Chenodeoxycholic acid, >=97%', 'CHENODIOL [ORANGE BOOK]', '7.alpha.-Hydroxylithocholic acid', 'BDBM21674', 'Chenodeoxycholic Acid, Free Acid', 'A05AA01', '3a,7a-dihydroxy-5b-cholanic acid', 'HMS1568J12', 'HMS2095J12', 'HMS2234I22', 'HMS3712J12', 'Chenodeoxycholic acid (JP16/INN)', 'Chenodeoxycholic acid (JP17/INN)', 'CHENODEOXYCHOLIC ACID [JAN]', '3alpha,7alpha-Dihydroxycholanic acid', 'Tox21_110412', 'Tox21_200491', '(3beta,7beta,8xi,9xi,14xi,17alpha)-3,7-dihydroxycholan-24-oic acid', '3a,7a-dihydroxy-5b-cholan-24-oate', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3.alpha.,5.beta.,7.alpha.)-', 'HSCI1_000210', 'LMST04010032', 'AKOS024280614', 'CHENODEOXYCHOLIC ACID [WHO-DD]', 'CCG-220285', 'CS-0834', 'DB06777', 'SMP1_000064', '3.alpha.,7.alpha.-Dihydroxycholansaeure', '3a,7a-dihydroxy-5b,14a,17b-cholanate', '3a,7a-dihydroxy-5b-cholan-24-oic acid', 'NCGC00142400-03', 'NCGC00142400-04', 'NCGC00142400-08', 'NCGC00258045-01', '(4R)-4-((1S,2S,7S,11S,5R,9R,10R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid', '24404-86-2', '3.alpha.,7.alpha.-Dihydroxycholanic acid', 'AS-13636', 'HY-76847', 'SMR000857194', '3a,7a-dihydroxy-5b,14a,17b-cholanic acid', 'AB00513822', 'NS00069558', 'S1843', '(3a,5b,7a)-3,7-dihydroxy-cholan-24-oate', '3alpha, 7alpha-dihydroxy-5beta-cholanoic acid', 'EN300-75328', '3alpha, 7alpha,-dihydroxy-5beta-cholanic acid', 'C-2900', 'C02528', 'D00163', '(3a,5b,7a)-3,7-dihydroxy-cholan-24-oic acid', 'AB00513822-06', 'AB00513822_07', 'A827222', 'Q419028', '3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholanic acid', 'Dihydroxy-3.alpha.,7.alpha.(5.beta.)Cholanic acid', '3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholanoic acid', 'BRD-K18135438-001-16-7', '0DBBBC66-0CFA-4DB9-97F4-5B1492756A02', 'Z1172235745', '3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.-dihydroxy-', 'CHOLAN-24-OIC ACID, 3,7-DIHYDROXY-, (3alpha,5beta,7alpha)', '(3alpha,5alpha,7beta,8alpha,17alpha)-3,7-dihydroxycholan-24-oic acid', '3,7-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.)- #', 'Chenodeoxycholic acid, 500 mug/mL in methanol, certified reference material', 'Chenodeoxycholic acid, European Pharmacopoeia (EP) Reference Standard', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha., 5-.beta., 7-.alpha.)-', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI)', 'CHOLAN-24-OIC ACID, 3,7-DIHYDROXY-, (3.ALPHA.,5.BETA.,7.ALPHA.)', '(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', '(3|A,5|A,7|A)-3,7-Dihydroxycholan-24-oic Acid', 'chenodeoxycholic acid', 'Chenodeoxycholic Acid', '474-25-9']	392.29266	4.477900000000004	negative	mcebio	pluskal_mce_1D3_A10_id
PPDNGMUGVMESGE-JTQLQIEISA-N	PPDNGMUGVMESGE	C#Cc1ccc(CC(N)C(=O)O)cc1	C#Cc1ccc(C[C@H](N)C(=O)O)cc1	278605-15-5	['278605-15-5', 'p-ethynylphenylalanine', '4-Ethynyl-L-phenylalanine', 'L-Phenylalanine, 4-ethynyl-', '(2S)-2-amino-3-(4-ethynylphenyl)propanoic acid', '(S)-2-Amino-3-(4-ethynylphenyl)propanoic acid', 'SCHEMBL93953', 'DTXSID70649147', 'AKOS028113007', 'HY-23460', 'MS-23023', 'CS-0100675', '(S)-2-Amino-3-(4-ethynylphenyl)propanoicacid', 'G60962', 'EN300-2677165', 'Q27455671', '4-ethynylphenylalanine', '188640-63-3', 'p-Ethynylphenylalanine (hydrochloride)', '4-ethynyl-l-phenylalanine hydrochloride', '(S)-2-Amino-3-(4-ethynylphenyl)propanoic acid hydrochloride', '(2S)-2-amino-3-(4-ethynylphenyl)propanoic acid;hydrochloride', '4-Ethynyl-L-phenylalanine (hydrochloride)', 'H-Phe(4-Eth)-OH.HCl', '4-Ethynyl-L-phenylalanine HCl', 'p-Ethynylphenylalanine hydrochloride', 'HY-23460A', 'MFCD20259693', 'MS-23275', 'CS-0119781', 'A50672', '(S)-2-Amino-3-(4-ethynylphenyl)propanoicacidhydrochloride', '278605-15-5', 'p-Ethynylphenylalanine (hydrochloride)', '188640-63-3']	189.078979	0.5128799999999996	positive	mcebio	pluskal_mce_1D3_A10_id
OHUHVTCQTUDPIJ-JYCIKRDWSA-N	OHUHVTCQTUDPIJ	CC1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2(S(C)(=N)=O)CC2)c1	C[C@@H]1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2([S@](C)(=N)=O)CC2)c1	AZD6738	['AZD6738', 'Ceralasertib', '1352226-88-0', 'AZD 6738', 'CHEMBL4285417', 'imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane', 'BDBM50468001', 'BDBM60432', 'MFCD29472273', 'OHUHVTCQTUDPIJ-JYCIKRDWSA-N', 'VJM', 'Ceralasertib (USAN/INN)', 'GTPL9390', 'SCHEMBL9979340', 'EX-A1101', 'BDBM50585017', 'NSC780249', 'NSC800979', 's7693', 'AKOS032960475', 'CCG-268794', 'CS-5187', 'NSC-780249', 'NSC-800979', '(R)-imino(methyl)(1-(6-((R)-3-methylmorpholino)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl)cyclopropyl)-l6-sulfanone', 'AC-32647', 'HY-19323', 'D11787', 'J-690141', 'Z3952965739', '(2R)-N-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-methylphenyl)sulfonyl]-2-piperidinecarboxamide', '(R)-3-methyl-4-(6-(1-((R)-S-methylsulfonimidoyl)cyclopropyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl)morpholine', '(R)-imino(methyl)(1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropyl)-lambda6-sulfanone', '4-{4-[(3R)-3-Methylmorpholin-4-yl]-6-[1-((R)-S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-pyrrolo[2,3-b]pyridine', 'A15794', 'AZD6738', 'Ceralasertib', '1352226-88-0']	412.168145	1.66691	positive	mcebio	pluskal_mce_1D3_A11_id
CACMCLIHCDTJHL-IDTAVKCVSA-N	CACMCLIHCDTJHL	CCNC(=O)NCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O	CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	DS-437	"['DS-437', '1674364-87-4', ""5'-S-[2-[[(ethylamino)carbonyl]amino]ethyl]-5'-thio-adenosine"", 'CHEMBL3577854', '1-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-ethylurea', '5 inverted exclamation marka-S-[2-[[(Ethylamino)carbonyl]amino]ethyl]-5 inverted exclamation marka-thioadenosine', 'EX-A3697', 'BDBM50089221', 'AKOS040741672', 'DS-437?', 'MS-26708', 'HY-124131', 'CS-0084441', 'G17172', 'EN300-27050903', 'Z4510166038', '1-[2-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)ethyl]-3-ethylurea', 'DS-437', 'DS-437', '1674364-87-4']"	397.153223	-1.7290299999999972	missing	mcebio	pluskal_mce_1D3_A11_id
OIPILFWXSMYKGL-UHFFFAOYSA-N	OIPILFWXSMYKGL	CC(=O)OCC[N+](C)(C)C	CC(=O)OCC[N+](C)(C)C	acetylcholine	"['acetylcholine', 'Choline acetate', 'O-Acetylcholine', '51-84-3', '(2-Acetoxyethyl)trimethylammonium', 'Acetyl choline ion', 'Acetylcholinum', 'Choline acetate (ester)', 'Acetyl choline cation', '2-(Acetyloxy)-N,N,N-trimethylethanaminium', 'Ach', 'Azetylcholin', '2-acetyloxyethyl(trimethyl)azanium', 'ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-', 'Acetylcholine cation', 'CHEBI:15355', 'BRN 1764436', 'COL Acetate', 'UNII-N9YNS0M02X', 'EINECS 200-128-9', 'N9YNS0M02X', '[2-(acetyloxy)ethyl]trimethylazanium', 'CHEMBL667', '(2-Acetoxyethyl)trimetilammonium', 'DTXSID8075334', '4-04-00-01446 (Beilstein Handbook Reference)', '2-acetyloxy-N,N,N-trimethylethanaminium', '2-acetyloxyethyl-trimethylazanium', 'ACETYLCHOLINE (USP IMPURITY)', 'ACETYLCHOLINE [USP IMPURITY]', '[3H]acetylcholine', '14047-05-3', 'NCGC00018123-05', '2rin', '3rqw', '(14C)Acetylcholine', '(14C)-Acetylcholine', 'Spectrum_000022', '2ha4', '2xz5', 'starbld0009701', 'Spectrum2_001258', 'Spectrum3_000286', 'Spectrum4_000136', 'Spectrum5_000762', 'Epitope ID:176773', 'cid_6060', 'SCHEMBL3216', 'ACETYLCHOLINE [VANDF]', 'BSPBio_001792', 'GTPL294', 'KBioGR_000552', 'KBioSS_000382', 'DivK1c_000686', 'SPBio_001196', 'ACETYLCHOLINE [WHO-DD]', 'Acetylcholinium: acetyl-Choline', 'GTPL8593', 'DTXCID6040951', 'BDBM10759', 'KBio1_000686', 'KBio2_000382', 'KBio2_002950', 'KBio2_005518', 'KBio3_001292', 'NINDS_000686', 'OIPILFWXSMYKGL-UHFFFAOYSA-N', 'HMS2089A14', 'NSC800293', 'AKOS040734806', 'DB03128', 'NSC-800293', 'IDI1_000686', '2-acetoxyethyl(trimethyl)ammonium;bromide', 'NCGC00018123-01', 'NCGC00018123-02', 'NCGC00018123-03', 'NCGC00018123-04', 'NCGC00021161-03', 'NCGC00021161-04', 'NCGC00163215-01', '2-Acetoxy-N,N,N-trimethylethan-1-aminium', 'SBI-0051271.P003', '2-acetoxyethyl(trimethyl)ammonium;perchlorate', 'CS-0453239', 'FT-0689161', 'NS00002053', 'ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl', 'C01996', 'AB00053790-25', 'AB00053790_26', 'AB00053790_27', 'L000783', 'Q180623', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl- (9CI)', '2-(Acetyloxy)-N,N,N-trimethylethanaminium labeled with carbon-14', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, labeled with carbon-14', 'InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+', '60-31-1', 'Acetylcholine (chloride)', 'ACETYLCHOLINE CHLORIDE', 'Miochol', 'Acecoline', 'Acecholin', 'ACH chloride', 'Chloroacetylcholine', 'Arterocoline', 'Ovisot', '2-(Acetyloxy)-N,N,N-trimethylethanaminium chloride', 'Azetylcholinchlorid', 'Choline acetate (ester) chloride', '2-Acetoxyethyltrimethylammonium chloride', 'MIOCHOL-E', 'Acetylcholinium chloride', 'O-Acetylcholine chloride', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride', 'Choline, chloride acetate', 'Acetylcholine hydrochloride', 'Acetylcholinechloride', 'Acetilcolina cloruro [DCIT]', '(2-Hydroxyethyl)trimethylammonium chloride acetate', 'ACh (chloride)', 'Acetylcholini chloridum [INN-Latin]', ""Chlorure d'acetylcholine [INN-French]"", 'Cloruro de acetilcolina [INN-Spanish]', 'TL 1505', 'AI3-51676', 'Choline acetate (ester), chloride', 'NSC-755845', '60-31-1 (chloride)', 'Ammonium, (2-hydroxyethyl)trimethyl-, chloride, acetate', 'MLS000028640', 'CHEBI:2417', 'DTXSID5048978', 'AF73293C2R', 'acetylcholine chloride for injection', 'SMR000059182', '(2-Acetoxyethyl)trimethylammonium chloride', '2-acetyloxy-N,N,N-trimethylethanaminium chloride', 'DTXCID5028904', 'Acetylcholini chloridum', 'CAS-60-31-1', 'Acetilcolina cloruro', 'Cloruro de acetilcolina', ""Chlorure d'acetylcholine"", 'EINECS 200-468-8', 'vasil', 'UNII-AF73293C2R', 'Ach;ACh chloride', 'Miochol (TN)', 'MFCD00011698', 'Acetylcholine chloride [BAN:INN:JAN]', '2-(trimethylamino)ethyl acetate, chloride', '2-acetyloxyethyl(trimethyl)azanium;chloride', 'Acetylcholine chloride [USP:INN:BAN:JAN]', 'Opera_ID_1682', 'bmse000168', 'CHEMBL1184', 'REGID_for_CID_6060', 'SCHEMBL40885', 'SPECTRUM1500104', 'HMS502C08', '2-(Acetyloxy)-N,N,N-trimethylethanaminium chloride (1:1)', 'HMS1920A09', 'HMS2091G09', 'HMS2230B10', 'HMS3259J11', 'HMS3371L03', 'HMS3651K19', 'Pharmakon1600-01500104', 'ACETYLCHOLINE CHLORIDE [MI]', 'BCP31537', 'HY-B0282', 'ACETYLCHOLINE CHLORIDE [INN]', 'Tox21_113435', 'CCG-39125', 'NSC755845', 'ACETYLCHOLINE CHLORIDE [VANDF]', 'ACETYLCHOLINE CHLORIDE [MART.]', 'AKOS005111031', 'Tox21_113435_1', 'ACETYLCHOLINE CHLORIDE [USP-RS]', 'ACETYLCHOLINE CHLORIDE [WHO-DD]', 'NC00643', 'NSC 755845', 'Acetylcholine chloride (JP17/USP/INN)', 'NCGC00018123-07', 'NCGC00094577-01', 'NCGC00094577-02', 'NCGC00094577-03', 'DS-11397', 'ACETYLCHOLINE CHLORIDE [ORANGE BOOK]', 'A0084', 'ACETYLCHOLINE CHLORIDE [EP MONOGRAPH]', 'ACETYLCHOLINE CHLORIDE [USP IMPURITY]', 'FT-0621824', 'FT-0661194', 'SW220071-1', 'ACETYLCHOLINE CHLORIDE [USP MONOGRAPH]', '2-Acetoxy-N,N,N-trimethylethanaminium chloride', 'C08201', 'D00999', 'D81773', '2-acetoxy-N,N,N-trimethylethan-1-aminium chloride', 'ACETYLCHOLINE CHLORIDE FOR INJECTION [JAN]', 'SR-01000003011', 'J-519537', 'SR-01000003011-3', 'Q27105659', 'Ovisot; TL 1505; TL-1505; TL-1505; ACh chloride', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride (1:1)', 'acetylcholine', 'Acetylcholine (chloride)', '60-31-1']"	146.117555	0.2557	positive	mcebio	pluskal_mce_1D3_A11_id
DAFYYTQWSAWIGS-DEOSSOPVSA-N	DAFYYTQWSAWIGS	OCc1c(O)ccc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1	OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1	Vilanterol	['Vilanterol', '503068-34-6', 'GW642444x', 'GW-642444x', 'UNII-028LZY775B', 'CHEBI:75037', 'GW642444', 'GW-642444', '028LZY775B', 'Vilanterol (USAN)', '4-[(1R)-2-[(6-{2-[(2,6-dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol', '4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol', 'VILANTEROL [USAN]', '4-((1R)-2-((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'Vilanterol [USAN:INN]', 'vilanterolum', 'GW 642444', '4-{(1R)-2-[(6-{2-[(2,6-Dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'VILANTEROL [INN]', 'VILANTEROL [VANDF]', 'VILANTEROL [WHO-DD]', 'C24H33Cl2NO5', 'SCHEMBL142630', 'GTPL7353', 'CHEMBL1198857', 'AMY6916', 'DTXSID80198318', 'DAFYYTQWSAWIGS-DEOSSOPVSA-N', 'BCP25897', 'EX-A2177', 'BDBM50416060', 'MFCD18782703', 'AKOS032950047', 'CS-1680', 'DB09082', '1,3-Benzenedimethanol, alpha1-(((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)methyl)-4-hydroxy-, (alpha1R)-', '4-(2-((6-((2-(((2,6-Dichlorophenyl)methyl)oxy)ethyl)oxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'AC-33108', 'AS-35120', 'HY-14300', 'Vilanterol; GW642444X; GW642444', 'Vilanterol (GW642444; GW 642444X)', 'D09696', 'EN300-20321625', 'Q15053666', '1,3-BENZENEDIMETHANOL, .ALPHA.1-(((6-(2-((2,6-DICHLOROPHENYL)METHOXY)ETHOXY)HEXYL)AMINO)METHYL)-4-HYDROXY-, (.ALPHA.1R)-', '4-((R)-2-{6-[2-(2,6-Dichlorobenzyloxy)-ethoxy]-hexylamino}-1-hydroxyethyl)-2-hydroxymethyl-phenol', '4-((R)-2-{6-[2-(2,6-Dichlorobenzyloxy)-ethoxy]-hexylamino}-1-hydroxyethyl)-2-hydroxymethylphenol', '4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'GW 642444X', 'GW 642444X;GW 642444;GW642444X;GW642444;GW-642444X;GW-642444', 'Vilanterol', 'Vilanterol', '503068-34-6']	485.173579	3.981560000000002	both	mcebio	pluskal_mce_1D3_A11_id
FPOHNWQLNRZRFC-ZHACJKMWSA-N	FPOHNWQLNRZRFC	Cc1c(CCNCc2ccc(C=CC(=O)NO)cc2)c2ccccc2[nH]1	Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1	Panobinostat	['Panobinostat', '404950-80-7', 'LBH589', 'LBH-589', 'Farydak', 'Faridak', 'Panobinostat (LBH589)', 'LBH 589', '(E)-N-Hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide', 'NVP-LBH589', 'NVP-LBH-589', 'UNII-9647FM7Y3Z', 'LBH-589B', 'CHEBI:85990', '9647FM7Y3Z', 'Panobinostat(LBH589)', '(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide', '(E)-N-HYDROXY-3-(4-{[2-(2-METHYL-1H-INDOL-3-YL)-ETHYLAMINO]-METHYL}-PHENYL)-ACRYLAMIDE', 'DTXSID40193506', '404950-80-7 (free base)', '(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide', 'Farydak (TN)', '(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]acrylamide', '(2E)-N-Hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide', 'PANOBINOSTAT (MART.)', 'PANOBINOSTAT [MART.]', '2-Propenamide, N-hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino) methyl)phenyl)-, (2E)-', '2-Propenamide, N-hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)-, (2E)-', '2-Propenamide, N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-', 'Panobinostat [INN]', 'Panobinostat [USAN:INN]', 'Panobinostatum', '(2E)-N-hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide', '(E)-N-hydroxy-3-(4-((2-(2-methyl-1H-indol-3-yl)ethylamino)methyl)phenyl)acrylamide', '(2E)-N-HYDROXY-3-(4-(((2-(2-METHYL-1H-INDOL-3-YL)ETHYL)AMINO)METHYL)PHENYL)PROP-2-ENAMIDE', 'PANOBINOSTAT [MI]', 'Panobinostat(LBH-589)', 'Panobinostat (USAN/INN)', 'PANOBINOSTAT [USAN]', 'N-Hydroxy-3-[4-[2-(2-methyl-1H-indol-3-yl)ethylaminomethyl]phenyl]-2(E)-propenamide', 'MLS006011216', 'NVP-LBH 589', 'PANOBINOSTAT [WHO-DD]', 'SCHEMBL164801', 'SCHEMBL183197', 'CHEMBL483254', 'GTPL7489', 'SCHEMBL22773814', 'BDBM29589', 'CHEBI:93774', 'DTXCID10115997', 'EX-A169', 'L01XX42', 'FPOHNWQLNRZRFC-ZHACJKMWSA-N', 'N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide', 'BCPP000187', 'BDBM198124', 'BCP01816', 'LBH58,9NVP-LBH589,Panobinostat', '(LBH-589)', 'MFCD09833242', 'NSC761190', 's1030', 'AKOS005146046', 'BCP9000844', 'CCG-208762', 'CS-0267', 'DB06603', 'EX-8456', 'NSC-761190', '(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enehydroxamic acid', 'NCGC00263117-05', 'NCGC00263117-07', 'AC-28652', 'AM808102', 'AS-17046', 'HY-10224', 'SMR004702978', 'DB-025426', 'NS00071656', 'SW219369-1', 'A25218', 'D10319', 'EN300-7395075', 'J-523585', 'Q7131441', 'BRD-K02130563-001-07-2', 'N-hydroxy-3 -[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2E-2-propenamide', 'N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2E-2-propenamide', 'Panobinostat;(E)-N-hydroxy-3-(4-((2-(2-methyl-1H-indol-3-yl)ethylamino)methyl)phenyl)acrylamide', 'LBH589 - Panobinostat', 'EC-000.2287', '(E)-N-Hydroxy-3-[4-[[[2-(2-methyl-1H-indole-3-yl)ethyl]amino]methyl]phenyl]acrylamide', 'LBH589; NVP-LBH589', 'Panobinostat', 'Panobinostat', '404950-80-7']	349.179027	2.6799600000000003	missing	mcebio	pluskal_mce_1D3_A11_id
FDKRLXBXYZKWRZ-UWJYYQICSA-N	FDKRLXBXYZKWRZ	C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)C(C)C5CCC(=O)O)C4=N3)C(CC)=C1C	C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C	Pyropheophorbide a	['Pyropheophorbide a', 'Pyropheophorbide-a', '24533-72-0', 'PYROPHEOPHORBIDE', 'CHEBI:48398', '3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid', '(3S-trans)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid', '3-[(3S,4S)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid', 'Pyropheophorbide alpha', 'PpaPpa', 'pyrophaeophorbide', '3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)-', 'SCHEMBL378992', 'CHEMBL520220', 'CHEMBL1807359', 'IEGUQQKIFBYXLG-UWJYYQICSA-N', 'JUDGRMABQJKRPW-UWJYYQICSA-N', 'DTXSID901315902', 'BDBM50569289', 'AKOS040744355', '3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S-trans)-', 'HY-128973', 'CS-0102957', 'C18064', 'F87241', 'J-015556', '3-(ethyl-tetramethyl-oxo-vinyl-[?]yl)propanoic acid', 'Q27121183', '7beta-(2-Carboxyethyl)-13-ethenyl-7,8-dihydro-2,8alpha,12,17-tetramethyl-18-ethyl-3,5-(carbonylmethylene)-21H,23H-porphyrin', 'Ppa', 'Pyropheophorbide a', 'Pyropheophorbide-a', '24533-72-0']	534.263091	6.708700000000006	missing	mcebio	pluskal_mce_1D3_A11_id
XUIIKFGFIJCVMT-LBPRGKRZSA-N	XUIIKFGFIJCVMT	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	L-thyroxine	"['L-thyroxine', 'levothyroxine', '51-48-9', 'thyroxine', 'thyroxin', 'Levothyroxin', 'Tetraiodothyronine', ""3,3',5,5'-Tetraiodo-L-thyronine"", 'Thyratabs', 'Thyreoideum', 'Thyroxinal', 'Thyrax', 'synthroid', 'Thyroxine iodine', 'L-Thyroxin', 'L-T4', ""3,5,3',5'-Tetraiodo-L-thyronine"", 'Thyroxine (l)', '(-)-Thyroxine', 'Levothyroxine sodium', 'levothroid', 'O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine', 't4', 'Levoxyl', ""3,5,3',5'-Tetraiodothyronine"", 'DL-Thyroxin', 'Thryroxine, l-', ""L-3,5,3',5'-Tetraiodothyronine"", 'Thyroxine, L-', 'Thyroxine (VAN)', 'eltroxin', 'Laevothyroxinum', 'Levothyroxinum (acid)', 'Laevothyroxinum (acid)', 'Levothyroxinum', 'Tetramet', 'O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodotyrosine', 'NSC 36397', 'CCRIS 6739', 'Forthyron (TN)', 'HSDB 3108', 'Synthetic levothyroxine', ""3,3',5,5''-Tetraiodo-L-thyronine"", 'Henning', 'CHEBI:18332', ""3,5,3'5'-Tetraiodo-L-thyronine"", 'EINECS 200-101-1', 'UNII-Q51BO43MG4', 'Prestwick_548', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', '4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine', 'BRN 2228515', 'Q51BO43MG4', '3-(4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)alanine', 'beta-((3,5-Diiodo-4-hydroxyphenoxy)-3,5-diiodophenyl)alanine', 'DTXSID8023214', 'O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine', 'L-Thyroxine, free acid', 'NSC-36397', '3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine', 'CHEMBL1624', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid', 'DTXCID603214', 'THX', 'MFCD00002595', 'SK&F 1-6528', 'NCGC00164336-01', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoic acid', 'LT4', 'LEVOTHYROXINE (USP-RS)', 'LEVOTHYROXINE [USP-RS]', 'Levothyroxine;T4', 'Eutirox', 'Forthyron', 'L Thyroxine', '(-)-3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)ALANINE', 'Sodium levothyroxine pentahydrate', 'SMR000059176', 'T44', 'Levothyroxine (BAN)', 'Levothyroxine [INN:BAN]', 'Synthroid (*Sodium salt*)', 'Thyroxine Cord', 'SR-01000759430', 'beta-', '2ceo', 'CAS-51-48-9', 'Thyroxine (I)', 'Spectrum_001076', '1hk1', '1hk2', '1hk3', '1hk4', '1hk5', '1y0x', 'CPD000059176', 'SpecPlus_000871', 'THYROXINE [MI]', 'Prestwick0_000403', 'Prestwick1_000403', 'Prestwick2_000403', 'Prestwick3_000403', 'Spectrum2_000573', 'Spectrum3_000611', 'Spectrum4_000128', 'Spectrum5_001500', 'bmse000923', 'Epitope ID:123889', 'T-3850', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid', 'LEVOTHYROXINE [HSDB]', 'BIDD:PXR0161', 'Levothroid (*Sodium salt*)', 'SCHEMBL23098', 'BSPBio_000326', 'BSPBio_002142', 'KBioGR_000516', 'KBioSS_001556', 'LEVOTHYROXINE [VANDF]', 'MLS000028647', 'MLS002548901', 'DivK1c_006967', 'SPECTRUM1500774', 'SPBio_000386', 'SPBio_002265', 'LEVOTHYROXINE [WHO-DD]', 'BPBio1_000360', 'GTPL2635', 'O-(4-Hydroxy-3,5-diiodophenyl) 3,5-diiodo-L-tyrosine', 'KBio1_001911', 'KBio2_001556', 'KBio2_004124', 'KBio2_006692', 'KBio3_001642', 'HMS1569A08', 'HMS1921I06', 'HMS2090P18', 'HMS2092K12', 'HMS2096A08', 'HMS2233J18', 'HMS3259M11', 'HMS3713A08', 'L-Thyroxine, >=98% (HPLC)', 'Pharmakon1600-01500774', 'Tox21_112101', 'Tox21_302156', 'BDBM50301375', 'CCG-38738', 'NSC757434', 's2599', 'AKOS015905129', 'Tox21_112101_1', 'AC-7504', 'AM83594', 'CS-1819', 'DB00451', 'NC00485', 'NSC-757434', 'SDCCGMLS-0066571.P001', '2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propanoic acid', ""3,3'',5,5''-tetraiodo-L-thyronine"", ""3,5,3'',5''-tetraiodo-L-thyronine"", 'NCGC00094852-03', 'NCGC00164336-02', 'NCGC00164336-03', 'NCGC00164336-04', 'NCGC00164336-05', 'NCGC00164336-06', 'NCGC00255368-01', 'AC-10465', 'AS-81045', 'HY-18341', 'SBI-0051608.P002', 'NS00067050', 'SW196731-3', 'C01829', 'D08125', 'D78141', 'EN300-708765', 'AB00052176-08', 'AB00052176_09', 'AB00052176_10', 'Q773449', 'SR-05000001567', 'LIOTHYRONINE SODIUM IMPURITY A [EP IMPURITY]', 'SR-01000759430-2', 'SR-05000001567-1', 'BRD-K30685142-001-05-5', 'BRD-K30685142-001-08-9', 'Thyroxine (T4), IRMM(R) certified Reference Material', 'L-Thyroxine, powder, BioReagent, suitable for cell culture', 'L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', 'Thyroxine (100% pure T4 reference standard (free of T3))', 'Levothyroxine, United States Pharmacopeia (USP) Reference Standard', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3, 5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoicacid', 'Levothyroxine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', 'DB-006261', '55-03-8', 'L-Thyroxine (sodium)', 'L-Thyroxine sodium', 'Euthyrox', 'Unithroid', 'Sodium levothyroxine', 'Novothyrox', 'Letter', 'Sodium thyroxinate', 'L-Thyroxine sodium salt', 'Sodium L-thyroxine', 'Laevoxin', 'Thyroxevan', 'Levaxin', 'Oroxine', 'Thyroxine sodium', 'l-Thyroxine monosodium salt', 'Levothyroxine sodium anhydrous', '25416-65-3', 'Levothyroxine sodique', 'Levolet', 'Tirosint', 'Levothyroxinum natricum', 'Levo-T', 'Eferox', 'Sodium thyroxine', 'Thyro-Tabs', 'Thyroxine sodium salt', 'Levothyrox', 'Soloxine', 'levotiroxina de sodio', ""3,3',5,5'-Tetraiodo-L-thyronine, sodium salt"", 'Dathroid', 'Levoroxine', 'Roxstan', 'Sodium thyroxin', 'Ro-thyroxine', 'Synthroid sodium', 'Sodium l-thyroxin', '054I36CPMN', 'CHEBI:6446', 'Thyroxin sodium', 'Levothyroxine sodium hydrate', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodium salt', 'Tirosint-Sol', 'Tetroid', 'Thyradin', 'Tiroidina', 'Tyrosint', 'Thyradin S', 'Thyroxine sodique', 'Levothyroxine sodium (INN)', 'Thyroxinum natricum', 'Sodium-L-thyroxine', 'Levothyroxin-natrium', 'Berlthyrox', 'L-Thyroxine sodium xhydrate', 'Thyroxinique', 'Leventa', 'LEVOTHYROXINE SODIUM [INN]', 'Thevier', 'Thyrosit', 'Thyrax Sodium', ""D-3,5-Diiodo-4-(3',5'-Diiodo-4'-hydroxyphenoxy)-phenylalanine sodium salt"", 'Levotiroxina sodica', 'L-T4 Sodium', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodiumsalt', 'NSC-259940', 'Levotiroxina sodica [INN-Spanish]', 'Levothyroxine sodique [INN-French]', 'EINECS 200-221-4', 'Levothyroxinum natricum [INN-Latin]', 'NSC 259940', 'Levothyroxine sodium tablets', 'UNII-054I36CPMN', 'Thyroxine, monosodium salt, L-', 'Levothyroxine Sodium [USAN:INN]', 'LT4 sodium', 'Thyroxine Soduim Salt', 'Monosodium L-thyroxine', 'LT4 sodiumL-T4 sodium', 'Epitope ID:136776', 'SCHEMBL34102', 'DTXSID90883228', 'THYROXINE SODIUM SALT [MI]', 'AMY14441', 'L-THYROXINESODIUMSALT,HYDRATE', 'sodium 4-o-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-l-tyrosine', 'Levothyroxine for peak identification', 'AC-919', 'HY-18341B', 'MFCD00002596', 'LEVOTHYROXINE SODIUM [WHO-DD]', 'AKOS015918420', 'AKOS024284731', 'CCG-270489', 'AC-10210', 'AS-83570', 'CS-0031276', 'T0245', 'C08212', 'D11113', 'LEVOTHYROXINE SODIUM ANHYDROUS [WHO-IP]', 'J-524276', 'Q27107208', 'LEVOTHYROXINUM NATRICUM ANHYDROUS [WHO-IP LATIN]', 'Z1551967075', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt (1:1)', 'sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate', 'sodium (S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoate', 'Sodium (S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propionate', 'sodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate', '(S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propionic Acid Sodium Salt', 'Levothyroxine (sodium); T4 (sodium)', 'L-thyroxine', 'L-Thyroxine (sodium)', '55-03-8']"	776.6867	3.115360000000001	missing	mcebio	pluskal_mce_1D3_A11_id
AXXNRMISICMFNS-UHFFFAOYSA-N	AXXNRMISICMFNS	CC(=O)N1CCN(c2cnc(NC(=O)Cc3cnc(-c4cc(F)ncc4)c(C)c3)cc2)CC1	CC(=O)N1CCN(c2cnc(NC(=O)Cc3cnc(-c4cc(F)ncc4)c(C)c3)cc2)CC1	GNF-6231	"['GNF-6231', '1243245-18-2', 'N-[5-(4-acetylpiperazin-1-yl)pyridin-2-yl]-2-[6-(2-fluoropyridin-4-yl)-5-methylpyridin-3-yl]acetamide', ""N-(5-(4-Acetylpiperazin-1-yl)pyridin-2-yl)-2-(2'-fluoro-3-methyl-[2,4'-bipyridin]-5-yl)acetamide"", ""N-[5-(4-acetylpiperazin-1-yl)pyridin-2-yl]-2-{2'-fluoro-3-methyl-[2,4'-bipyridin]-5-yl}acetamide"", 'SCHEMBL1722312', 'CHEMBL4546441', 'GTPL11166', 'GNF6231', 'AXXNRMISICMFNS-UHFFFAOYSA-N', 'BDBM374998', 'BCP25768', 'GNF 6231;GNF6231', 's8644', 'AKOS030526350', 'CCG-269220', 'CS-5706', 'SB18871', 'compound 19 [PMID: 27437076]', 'US10251893, Cpd 193', 'AC-35704', 'BS-14803', 'HY-100408', 'C71960', 'A902537', ""N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(2''-fluoro-3-methyl-2,4''-bipyridin-5-yl)acetamide"", ""N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(2'-fluoro-3-methyl-2,4'-bipyridin-5-yl)acetamide"", ""N-[5-(4-Acetyl-piperazin-1-yl)-pyridin-2-yl]-2-(2'-fluoro-3-methyl-[2,4']bipyridinyl-5-yl)-acetamide"", 'A16849', 'GNF-6231', 'GNF-6231', '1243245-18-2']"	448.202302	1.58516	missing	mcebio	pluskal_mce_1D3_A11_id
RKUNBYITZUJHSG-VFSICIBPSA-N	RKUNBYITZUJHSG	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2	hyoscyamine	['hyoscyamine', '101-31-5', 'L-Hyoscyamine', 'Daturine', '(-)-Hyoscyamine', 'Duboisine', '(-)-Atropine', 'L-Tropine tropate', '(S)-Atropine', '(S)-(-)-Hyoscyamine', 'Cystospaz', 'l-Atropine', 'Hyoscyamine (L)', 'Levsin', 'Bellafoline', 'Hyoscyaminum', 'Atropine, (s)-', 'ENDO-ATROPINE', 'Tropine, (-)-tropate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate', 'PX44XO846X', '1-Hyoscyamine', 'Levsinex SR', 'CHEBI:17486', '(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE', '[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester', 'NSC-757064', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (alphaS)-', '(2S)-3-hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-', 'l-Hyopscyamine', 'tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate', 'L-Hyoscamine', 'Hyospaz', 'Hyosyne', 'Levbid', 'Symax Duotab', 'Hyoscyamine, l-', 'Levsin SL', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate', 'Symax SL', 'Symax SR', 'Tropic acid, (-)-, ester with tropine', 'OIN', 'SMR000718747', 'Hyoscyamine [USP:BAN]', 'UNII-PX44XO846X', 'Hyocyamine', 'Daturin', 'Tropine, (-)-tropate (ester)', '(leo)-atropine', '(S)atropine', 'HSDB 3552', '2arm', 'Tropine-L-tropate', '(leo)-hyoscyamine', '(-)-Hycosamine', '(-)-Hyoscyamin', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-', 'HYO', 'Prestwick_273', 'EINECS 202-933-0', 'Hyoscyamine (USP)', '(3beta)-Hyoscyamine', '(S)-(leo)-hyoscyamine', 'HYOSCYAMINE [MI]', 'Prestwick3_000233', 'HYOSCYAMINE [HSDB]', 'HYOSCYAMINE [VANDF]', 'HYOSCYAMINUM [HPUS]', 'HYOSCYAMINE [MART.]', 'SCHEMBL41316', 'BSPBio_000305', 'HYOSCYAMINE [WHO-DD]', 'MLS001304011', 'MLS002154242', 'MLS002222193', 'SCHEMBL249586', 'BPBio1_000337', 'SCHEMBL1649244', '1alphaH,5alphaH-Tropan-3alpha-ol (-)-tropate (ester)', 'CHEMBL1234973', 'CHEMBL1331216', 'CHEMBL2449003', 'CHEBI:92712', 'DTXSID20941522', 'DTXSID80889335', 'HMS2095P07', 'HMS2231N11', 'HMS3712P07', 'HYOSCYAMINE [USP MONOGRAPH]', 'BDBM50497835', 'AKOS015896332', 'AKOS016843532', 'Hyoscyamine dried down 100 microg/mL', 'CCG-220233', 'DB00424', 'NSC 757064', '(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate', 'L-TROPIC ACID ESTER WITH TROPINE', 'NCGC00179608-01', 'AC-34425', 'AS-75498', '4247B', 'NS00066992', 'C02046', 'D00147', 'F14785', 'Q413762', 'SR-01000799139', 'J-000364', 'SR-01000799139-2', 'BRD-K40530731-001-02-5', 'BRD-K40530731-001-11-6', 'Q27464129', '(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2s)-3-hydroxy-2-phenylpropanoate', '(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate', '(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)(2R)-3-hydroxy-2-phenylpropanoate', '[(1S,5R)-8-methyl-8-Azabicyclo[3.2.1]Oct-3-yl] (2S)-3-Hydroxy-2-Phenyl-Propanoate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate', '[3(S)-endo]-a-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester', '912642-93-4', 'Benzeneacetic acid, a-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (aS)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)-', 'MFCD32859315', '(2S)-2-Phenyl-3-hydroxypropionic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3beta-yl ester', 'hyoscyamine', 'L-Hyoscyamine', '101-31-5']	289.167794	1.87619	positive	mcebio	pluskal_mce_1D3_A11_id
HOMQCLNBKVHZGD-FMIVXFBMSA-N	HOMQCLNBKVHZGD	CC(Oc1cc2c(C3CC3)c(C=CC(=O)O)cnc2cc1)c1c(C2CC2)cccc1Cl	CC(Oc1cc2c(C3CC3)c(/C=C/C(=O)O)cnc2cc1)c1c(C2CC2)cccc1Cl	2244035-16-1	['2244035-16-1', 'G907', '2-Propenoic acid, 3-[6-[1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropyl-3-quinolinyl]-', '(E)-3-[6-[1-(2-Chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl]prop-2-enoic acid', 'DTXSID501120210', 'AKOS040733216', 'MS-27763', 'HY-125176', 'CS-0089777', 'G16991', '2244035-16-1', 'G907', '2244035-16-1']	433.144471	5.771130000000005	both	mcebio	pluskal_mce_1D3_A11_id
AMBQHHVBBHTQBF-UOUCRYGSSA-N	AMBQHHVBBHTQBF	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O)C2C	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12	Loganin	['Loganin', '18524-94-2', 'Loganoside', '7-Hydroxy-6-desoxyverbenalin', 'CHEBI:15771', 'UNII-H7WJ16Q93C', 'H7WJ16Q93C', 'EINECS 242-398-0', 'NSC 606403', 'LOGANIN, (-)-', 'NSC-606403', '(1S,4aS,6S,7R,7aS)-Methyl 6-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate', 'Cyclopenta[c]pyran-4-carboxylic acid,1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-', 'methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate', '(-)-Loganin', 'C17H26O10', 'Meliatin', 'MFCD00075645', '1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta(c)pyran-4-carboxylic acid methyl ester', '1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester', 'methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylate', 'methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate', 'Spectrum_001503', 'SpecPlus_000563', 'LOGANIN [MI]', 'Spectrum2_001637', 'Spectrum3_001875', 'Spectrum4_001914', 'Spectrum5_000628', 'Loganin, analytical standard', 'BSPBio_003350', 'KBioGR_002535', 'KBioSS_001983', 'DivK1c_006659', 'SCHEMBL307017', 'SPECTRUM1504066', 'SPBio_001733', 'MEGxp0_000723', 'CHEMBL1081584', 'ACon1_001749', 'KBio1_001603', 'KBio2_001983', 'KBio2_004551', 'KBio2_007119', 'KBio3_002852', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYL-, METHYL ESTER', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYL-, METHYL ESTER, (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,7.ALPHA.,7A.ALPHA.))-', 'HY-N0512', 'BDBM50279529', 'CCG-38757', 's3835', 'AKOS022190418', 'CS-5019', 'LMPR0102070001', 'SDCCGMLS-0066747.P001', 'NCGC00178124-01', 'NCGC00178124-02', 'NCGC00178124-04', 'NCGC00178124-08', 'AC-34479', 'AS-75232', 'cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, (1S, 4aS, 6S, 7R, 7aS)-', 'Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-', 'methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate', 'C01433', 'A812937', 'Q-100220', '5A5AFFBA-93AB-4635-A071-FC87B9DC023D', 'Q15426222', '(1S)-1.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A.ALPHA.,5,6,7,7A.ALPHA.-HEXAHYDRO-6.ALPHA.-HYDROXY-7.ALPHA.-METHYLCYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID METHYL ESTER', '(1S)-1alpha-(beta-D-GLUCOPYRANOSYLOXY)-1,4Aalpha,5,6,7,7Aalpha-HEXAHYDRO-6alpha-HYDROXY-7alpha-METHYLCYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID METHYL ESTER', '(1S,4aS,6S,7R,7aS)-methyl 6-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate', '(1S,4aS,6S,7R,7aS)-Methyl6-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate', '6-hydroxy-7-methyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYL-, METHYL ESTER, (1S,4AS,6S,7R,7AS)-', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(beta-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYL-, METHYL ESTER', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(beta-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYL-, METHYL ESTER, (1S,4AS,6S,7R,7AS)-', 'methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate', 'METHYL (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,7.ALPHA.,7A.ALPHA.))-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-4-CARBOXYLATE', 'Methyl (1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta(c)pyran-4-carboxylate', 'Methyl 6-hydroxy-7-methyl-1-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5', 'Loganin', 'Loganin', '18524-94-2']	390.152597	-2.1507999999999976	negative	mcebio	pluskal_mce_1D3_A12_id
LUCHPKXVUGJYGU-XLPZGREQSA-N	LUCHPKXVUGJYGU	Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N	5-Methyl-2'-deoxycytidine	"[""5-Methyl-2'-deoxycytidine"", '838-07-3', ""2'-Deoxy-5-methylcytidine"", '5-Methyldeoxycytidine', ""CYTIDINE, 2'-DEOXY-5-METHYL-"", '4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidin-2(1H)-one', 'B200GV71QM', 'CHEMBL1234242', 'CHEBI:47876', 'MFCD00006549', '4-Amino-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidin-2-one', 'UNII-B200GV71QM', '5-Methyl-dC', 'EINECS 212-655-1', 'BRN 0024189', '5-Methyl-deoxycytosine', '5-mdC', 'SCHEMBL20268', '4-25-00-03727 (Beilstein Handbook Reference)', 'CHEMBL159023', 'DTXSID401003853', 'BCP12372', 'BDBM50028592', 'HG1109', 's5907', 'AKOS015841918', 'AKOS015896924', 'AC-8204', 'CS-W012794', 'HY-W012078', 'NCGC00388290-01', 'BP-58634', 'DS-15250', 'PD018441', 'D3610', 'NS00015195', 'C03592', 'EN300-1718973', '1-(2-Deoxy-beta-D-ribofuranosyl)-5-methylcytosine', 'J-700035', 'Q27104597', 'Z3234808049', '1-(2-Deoxypentofuranosyl)-4-imino-5-methyl-1,4-dihydropyrimidin-2-ol', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one', 'MCY', ""5-Methyl-2'-deoxycytidine"", ""5-Methyl-2'-deoxycytidine"", '838-07-3']"	241.106256	-0.7608100000000004	both	mcebio	pluskal_mce_1D3_A12_id
ATCGGEJZONJOCL-UHFFFAOYSA-N	ATCGGEJZONJOCL	Nc1nc(-c2c(Cl)ccc(Cl)c2)nc(N)n1	Nc1nc(-c2c(Cl)ccc(Cl)c2)nc(N)n1	Irsogladine	"['Irsogladine', '57381-26-7', 'dicloguamine', '6-(2,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine', 'Irsogladine [INN]', '1,3,5-Triazine-2,4-diamine, 6-(2,5-dichlorophenyl)-', 'QBX79NZC1D', '2,4-Diamino-6-(2,5-dichlorophenyl)-s-triazine', 'NSC-759836', 'Irsogladine (INN)', 'Irsogladine, Irsogladine maleate', 'Irsogladinum [Latin]', 'Irsogladina [Spanish]', 'Irsogladina', 'Irsogladinum', '2,4-Diamino-6-(2,5-dichlorophenyl)-1,3,5-triazine', 'SMR001550538', ""2',5'-dichlorobenzoguanamine"", 'UNII-QBX79NZC1D', 'Irsogiadine', 'IRSOGLADINE [MI]', 'SCHEMBL62215', 'IRSOGLADINE [WHO-DD]', 'MLS004774154', 'MLS006010071', 'CHEMBL136497', 'DTXSID8043999', 'BDBM69900', 'CHEBI:93307', 'cid_5282435', 'ATCGGEJZONJOCL-UHFFFAOYSA-N', 'HMS2090J12', 'HMS3655H03', 'HMS3887M15', 'Pharmakon1600-01502352', 'BCP21536', 'HY-B0327', 'Tox21 111786', 'MFCD00866871', 'NSC759836', 's1929', 'AKOS015962234', 'AC-8379', 'CCG-267016', 'DB13056', 'NSC 759836', 'NCGC00160397-02', 'NCGC00160397-03', 'AS-11741', 'FT-0659966', 'NS00068090', 'SW197542-3', 'D08087', 'AB00698493-07', 'AB00698493-09', 'AB00698493_10', 'SR-01000763269-3', 'BRD-K74195153-050-03-0', 'Q15634081', 'F2173-0530', '[4-amino-6-(2,5-dichlorophenyl)-s-triazin-2-yl]amine;maleic acid', '(Z)-2-butenedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine', '6-[2,5-bis(chloranyl)phenyl]-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid', 'Irsogladin', 'Irsogladine', 'Irsogladine', '57381-26-7']"	255.007851	0.8685600000000002	positive	mcebio	pluskal_mce_1D3_A12_id
ZPFXAOWNKLFJDN-UHFFFAOYSA-N	ZPFXAOWNKLFJDN	CCN(CCCc1ccccc1)CCCc1ccccc1	CCN(CCCc1ccccc1)CCCc1ccccc1	ALVERINE	"['ALVERINE', '150-59-4', 'Phenopropamine', 'Phenpropamine', 'Dipropylin', 'Dipropyline', 'Profenil', 'Sestron', 'Di(phenylpropyl)ethylamine', ""N-Ethyl-3,3'-diphenyldipropylamine"", 'Benzenepropanamine, N-ethyl-N-(3-phenylpropyl)-', 'Bis(gamma-phenylpropyl)ethylamine', 'Sestron base', 'Alverinum [INN-Latin]', 'N,N-Bis(3-phenylpropyl)ethylamine', 'Alverina [INN-Spanish]', 'Alverina', 'Alverinum', 'N-Ethyl-N-(3-phenylpropyl)benzenepropanamine', 'N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine', 'N-Ethyl-bis(3-phenylpropyl)amin', ""Dipropylamine, N-ethyl-3,3'-diphenyl-"", 'ethylbis(3-phenylpropyl)amine', 'N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine', 'CHEBI:518413', '46TIR1560O', 'Alverine (INN)', 'ALVERINE [INN]', 'Alverine [INN:BAN]', 'HSDB 3284', 'EINECS 205-763-5', 'UNII-46TIR1560O', 'Spectrum_000028', 'ALVERINE [HSDB]', 'Alverine citrate(USAN)', 'ALVERINE [MI]', 'Prestwick0_000174', 'Prestwick1_000174', 'Prestwick2_000174', 'Prestwick3_000174', 'ALVERINE [WHO-DD]', 'SCHEMBL83067', 'BSPBio_000067', 'BSPBio_001800', 'KBioSS_000388', 'cid_21718', 'DivK1c_000312', 'SPBio_001988', 'BPBio1_000075', 'CHEMBL253371', 'DTXSID0048557', 'BDBM37636', 'KBio1_000312', 'KBio2_000388', 'KBio2_002956', 'KBio2_005524', 'NINDS_000312', 'Bis(.gamma.-phenylpropyl)ethylamine', 's5945', 'STL483709', 'AKOS016008801', 'DB01616', 'SB82386', 'IDI1_000312', 'QTL1_000007', 'NCGC00021122-01', 'NCGC00021122-02', 'NCGC00021122-03', 'NCGC00021122-04', 'NCGC00021122-05', 'NCGC00024034-03', 'NCGC00024034-04', 'citric acid;ethyl-bis(3-phenylpropyl)amine', 'SBI-0051275.P003', 'DB-081099', 'AB00053791', 'NS00010383', 'D07440', 'AB00053791_15', 'AB00053791_16', 'EN300-18539591', 'J-519578', 'Q4116162', 'BRD-K89055274-048-04-5', 'BRD-K89055274-048-14-4', 'N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine #', 'N-ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine;2-oxidanylpropane-1,2,3-tricarboxylic acid', 'FT-0622246', '5560-59-8', 'Alverine (citrate)', 'ALVERINE CITRATE', 'Antispasmin', 'Spacolin', 'Gamatran citrate', 'NSC 35459', 'Spasmaverine', 'ALVERINE CITRATE SALT', 'Calmabel', 'Profenine', 'Prophelan', 'Proverine', 'Profenil citrate', 'NCI 85x', 'Alverine citrate [USAN]', 'NSC-35459', 'PHENPROPAMINE CITRATE', ""N-Ethyl-3,3'-diphenyldipropylamine citrate (1:1)"", '9JFB58YK1E', 'MLS000069524', '5560-59-8 (citrate)', 'DTXSID3045562', 'CHEBI:53785', 'N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate', ""Dipropylamine, N-ethyl-3,3'-diphenyl-, citrate (1:1)"", 'NCGC00017047-01', 'SMR000058631', 'CAS-5560-59-8', 'Alverine citrate (USAN)', 'Benzenepropanamine, N-ethyl-N-(3-phenylpropyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'DTXCID1025562', 'N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'SR-01000003029', 'Alverine dihydrogen citrate', 'UNII-9JFB58YK1E', 'Alverine citrate [USAN:NF]', 'Prestwick_912', 'EINECS 226-929-3', 'ALVERINECITRATE', 'Opera_ID_1477', ""Dipropylamine, N-ethyl-3,3'-diphenyl-, citrate"", 'N-Ethyl-bis(3-phenylpropyl)amin-dihydrogencitrat', 'MLS001148462', 'MLS002207301', 'MLS002222279', 'MLS004712036', 'ALVERINE CITRATE [MI]', 'SCHEMBL352008', 'SPECTRUM1500109', 'REGID_for_CID_21718', 'CHEMBL1408594', 'ALVERINE CITRATE [MART.]', 'ALVERINE CITRATE [WHO-DD]', 'HMS1568D09', 'HMS1920A17', 'HMS2091G17', 'HMS2095D09', 'HMS2232D03', 'HMS3371I14', 'HMS3651F18', 'HMS3712D09', 'HMS3885O05', 'Pharmakon1600-01500109', 'HY-B0500', 'Tox21_110757', ""Dipropylamine,3'-diphenyl-, citrate"", 'MFCD00035086', 'NSC755859', 's3054', 'AKOS015895657', 'Tox21_110757_1', 'ALVERINE CITRATE [EP MONOGRAPH]', 'CCG-212472', 'NSC-755859', 'NCGC00017047-02', 'NCGC00017047-03', 'NCGC00021122-08', 'NCGC00094581-01', 'NCGC00094581-02', 'AS-56723', 'DB-052764', ""N-Ethyl-3,3'-diphenyldipropylamine citrate"", ""Dipropylamine,3'-diphenyl-, citrate (1:1)"", 'FT-0622247', 'SW197030-3', 'A16396', 'D02877', 'D84224', 'A830720', 'SR-01000003029-2', 'SR-01000003029-4', 'Q27124210', 'Benzenepropanamine, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'citric acid; N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine', '2-hydroxypropane-1,2,3-tricarboxylic acid; ethylbis(3-phenylpropyl)amine', 'Alverine citrate salt, European Pharmacopoeia (EP) Reference Standard', 'Alverine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'ALVERINE', 'Alverine (citrate)', '5560-59-8']"	281.21435	4.4644800000000044	positive	mcebio	pluskal_mce_1D3_A12_id
KPWWFNXRLAAREN-UHFFFAOYSA-N	KPWWFNXRLAAREN	Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O	Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O	NEO2734	['NEO2734', '2081072-29-7', 'EP31670', 'CN1C(C(=CC(=C1)C1=CC2=C(N=C(N2CCOC(F)(F)F)C2CCOCC2)C=C1)C)=O', '1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one', '1,3-Dimethyl-5-(2-(tetrahydro-2H-pyran-4-yl)-1-(2-(trifluoromethoxy)ethyl)-1H-benzo[d]imidazol-6-yl)pyridin-2(1H)-one', '1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one', '7OW', 'SCHEMBL18508208', 'KPWWFNXRLAAREN-UHFFFAOYSA-N', 'US10703740, Compound 1', 'BDBM449844', 'EX-A4307', 'NEO-2734', 'NEO2734?', 'NSC841803', 's9648', 'AKOS040759480', 'NSC-841803', 'EP-31670', 'MS-27795', 'CID 126582741', 'HY-136938', 'CS-0135419', 'G17489', '1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]-1,3-benzodiazol-5-yl]pyridin-2-one', 'Synthesis of 1,3-dimethyl-5-[2-tetrahydropyran-4-yl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one', 'NEO2734', 'NEO2734', '2081072-29-7']	435.176976	4.122850000000003	both	mcebio	pluskal_mce_1D3_A12_id
HOKKHZGPKSLGJE-GSVOUGTGSA-N	HOKKHZGPKSLGJE	CNC(CC(=O)O)C(=O)O	CN[C@H](CC(=O)O)C(=O)O	N-methyl-D-aspartic acid	['N-methyl-D-aspartic acid', 'NMDA', '6384-92-5', 'N-Methylaspartate', 'N-Methyl-D-aspartate', 'D-Aspartic acid, N-methyl-', 'Methyl aspartic acid', '(R)-2-(Methylamino)succinic acid', 'n-methyl-d-aspartic acid (nmda)', '(2R)-2-(methylamino)butanedioic acid', 'N-Me-D-Asp-OH', '(R)-2-Ethylbutannedioic acid', 'NMDA (N-Methyl-D-aspartic acid)', 'N-Methyl aspartic acid', '2-Methylamino-succinic acid', 'CHEMBL291278', 'CHEBI:31882', '1903B9Q6PI', 'MFCD00004226', 'N methyl D aspartate', '(R)-2-(Methylamino)succinic acid hydrochloride', 'SMR000326806', 'BRN 1724431', 'UNII-1903B9Q6PI', 'OEM', 'N-Methyl-Daspartate', 'N-methyl D-aspartate', 'Me-D-Asp-OH', 'methyl-d-aspartic acid', 'Spectrum_001456', 'Tocris-0114', 'Spectrum2_001580', 'Spectrum3_001601', 'Spectrum4_000318', 'Spectrum5_001209', 'Lopac-M-3262', 'N-methyl D-aspartic acid', '(NMDA)', 'NMDA [MI]', 'SCHEMBL2220', 'Lopac0_000775', 'BSPBio_003201', 'KBioGR_000936', 'KBioSS_001936', '3-04-00-01522 (Beilstein Handbook Reference)', 'MLS000859947', 'MLS001333165', 'MLS001333166', 'DivK1c_000392', 'SPECTRUM1503636', 'SPBio_001520', 'GTPL4268', 'DTXSID8041082', 'HMS501D14', 'KBio1_000392', 'KBio2_001936', 'KBio2_004504', 'KBio2_007072', 'KBio3_002421', '(R)-2-(Methylamino)succinicacid', '(R)-2-Methylamino-succinic acid', 'METHYL ASPARTIC ACID, D-', 'NINDS_000392', 'HMS1922G08', 'HMS2233F23', 'HMS3262K12', 'HMS3886P09', 'Tox21_500775', 'AC2467', 'BDBM50013876', 'CCG-39358', 'HB0454', 'PDSP1_000779', 'PDSP2_000767', 's7072', 'AKOS016843186', 'LP00775', 'SDCCGSBI-0050753.P003', 'IDI1_000392', 'NCGC00015666-01', 'NCGC00024476-01', 'NCGC00024476-02', 'NCGC00024476-03', 'NCGC00024476-04', 'NCGC00024476-05', 'NCGC00024476-06', 'NCGC00024476-14', 'NCGC00261460-01', 'AC-24119', 'AS-15576', 'HY-17551', 'EU-0100775', 'M1360', 'SW219059-1', 'M 3262', 'N-Methyl-D-aspartic acid, >=98% (TLC), solid', 'Q632856', 'SR-01000075456', 'SR-01000597701', 'SR-01000075456-1', 'SR-01000597701-1', 'W-203368', 'N-Methyl-D-aspartic Acid, Hydrate - CAS 6384-92-5', 'N-ALPHA-METHYL-D-ASPARTIC ACID HYDROCHLORIDE', 'N-methyl-D-aspartic acid', 'NMDA', '6384-92-5']	147.053158	-0.8662999999999996	both	mcebio	pluskal_mce_1D3_A12_id
OZSZELOMMMKWTM-HHHXNRCGSA-N	OZSZELOMMMKWTM	COc1ccc(Cn2c(CCc3ccccc3)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)CN)cc1	COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1	JMV 2959	['JMV 2959', '925238-89-7', 'JMV2959', 'JMV-2959', 'N-[(R)-1-[4-(4-Methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-aminoacetamide', '(R)-N-(2-(1H-indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide', '2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]acetamide', '2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl}ethyl]acetamide', 'CHEMBL400814', 'SCHEMBL2742698', 'BDBM19296', 'Trisubstituted 1,2,4-Triazole, 4', 'HY-U00433', 'AKOS040733499', 'MS-29448', 'CS-0035368', 'G16228', '2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]acetamide', 'JMV 2959 hydrochloride', 'JMV2959HCL', 'JMV 2959 (hydrochloride)', 'HY-U00433A', 'BCP30096', 'MS-30006', 'CS-0062683', 'JMV 2959 hydrochloride (925238-89-7 free base)', '2448414-54-6', 'JMV 2959 HCl ;JMV-2959 HCl ;JMV2959 HCl ;JMV-2959 hydrochloride ;JMV2959 hydrochloride', 'JMV 2959', 'JMV 2959 hydrochloride', None]	508.258674	2.79582	positive	mcebio	pluskal_mce_1D3_A12_id
FCEXWTOTHXCQCQ-UHFFFAOYSA-N	FCEXWTOTHXCQCQ	CCOC1c2c(ccc3c2OCO3)-c2c(c3cc4c(cc3cc2)OCO4)N1C	CCOC1c2c(ccc3c2OCO3)-c2c(c3cc4c(cc3cc2)OCO4)N1C	Ethoxysanguinarine	"['Ethoxysanguinarine', '28342-31-6', '6-Ethoxydihydrosanguinarine', '23-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene', 'CHEMBL3114674', 'DTXSID90415720', 'HY-N4317', 'AKOS016007690', 'MS-26138', 'CS-0032739', '23-ETHOXY-24-METHYL-5,7,18,20-TETRAOXA-24-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(2).0(1)?,(2)(1)]TETRACOSA-1,3,8,10,12,14(22),15,17(21)-OCTAENE', '23-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10.0^{4,8.0^{14,22.0^{17,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene', ""14-Ethoxy-13-methyl-13,14-dihydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridine"", '14-Ethoxy-13-methyl-13,14-dihydro-[1,3]dioxolo[4,5:4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridine', 'Ethoxysanguinarine', 'Ethoxysanguinarine', '28342-31-6']"	377.126323	1.3557	missing	mcebio	pluskal_mce_1D3_A12_id
BAINIUMDFURPJM-UHFFFAOYSA-N	BAINIUMDFURPJM	O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1	O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1	oxatomide	['oxatomide', '60607-34-3', 'Tinset', 'Celtect', 'Cobiona', 'Dasten', 'KW-4354', '3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one', '1-[3-[4-(Diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-2-one', '1-(3-(4-Benzhydrylpiperazin-1-yl)propyl)-1H-benzo[d]imidazol-2(3H)-one', 'R-35443', 'R 35,443', 'Oxatimide', 'NSC-309710', 'J31IL9Z2EE', '1-(3-(4-(Diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-2H-benzimidazol-2-one', 'MLS000028549', 'Oxatomidum', 'DTXSID4045181', 'Oxatomida', '1-(3-(4-(Diphenylmethyl)-1-piperazinyl)propyl)-2-benzimidazolinone', '1-[3-[4-(Diphenylmethyl)-1-piperazinyl]propyl]-2-benzimidazolinone', 'NCGC00015774-03', 'SMR000058301', 'Oxatomidum [INN-Latin]', '2H-Benzimidazol-2-one, 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-', 'Oxatomida [INN-Spanish]', 'DTXCID2025181', 'McN-JR 35443', 'C27H30N4O', 'R 35443', '1-(3-(4-Benzhydrylpiperazin-1-yl)propyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', '1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Celtect (TN)', 'CAS-60607-34-3', 'EINECS 262-320-9', 'CBMicro_024634', 'UNII-J31IL9Z2EE', 'BRN 4724760', 'Oxatomide (JAN/USAN/INN)', '1-{3-[4-(diphenylmethyl)-1-piperazinyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one', 'Oxatomide [USAN:INN:BAN:JAN]', 'Oxatomide, >=99%', 'OXATOMIDE [INN]', 'OXATOMIDE [JAN]', 'OXATOMIDE [MI]', 'OXATOMIDE [USAN]', 'Lopac-O-9387', 'OXATOMIDE [MART.]', 'O 9387', 'cid_4615', 'OXATOMIDE [WHO-DD]', 'Lopac0_000924', 'Oprea1_338592', 'REGID_for_CID_4615', 'SCHEMBL28824', 'CHEMBL13828', 'BDBM76863', 'CHEBI:31943', 'HMS2089N07', 'HMS2231H12', 'HMS3372K08', 'Tox21_110219', 'CCG-11811', 'MFCD00211147', 'NSC309710', 'NSC771641', 'AKOS000507212', 'Tox21_110219_1', 'AB04841', 'DB12877', 'KS-1375', 'NSC 309710', 'NSC-771641', '2H-Benzimidazol-2-one, 1,3-dihydro-1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-', 'NCGC00015774-01', 'NCGC00015774-02', 'NCGC00015774-04', 'NCGC00015774-05', 'NCGC00015774-06', 'NCGC00094235-01', 'NCGC00094235-02', 'BIM-0024581.P001', 'DB-053668', 'HY-123205', 'CS-0081837', 'EU-0100924', 'NS00004457', 'D01773', 'F97990', 'AB01227629-02', 'A832804', 'EN300-25890425', 'SR-01000076051', 'Q2071515', 'SR-01000076051-1', 'W-105243', '3-[3-(4-benzhydrylpiperazino)propyl]-1H-benzimidazol-2-one', '3-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1H-benzimidazol-2-one', '3-[3-[4-(diphenylmethyl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one', '1-{3-[4-(diphenylmethyl)-1-piperazinyl}-propyl}-1,3-dihydro-2H-benzimidazol-2-one', '1{-[4-(diphenylmethyl)-1-piperzinyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one', 'FT-0630723', '1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one', 'oxatomide', 'Oxatomide', '60607-34-3']	426.241962	4.488950000000004	positive	mcebio	pluskal_mce_1D3_A12_id
ZGCMQKWOUIMBEP-UHFFFAOYSA-N	ZGCMQKWOUIMBEP	O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1nccc(-n2cnc(C3CC3)c2)c1	O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1nccc(-n2cnc(C3CC3)c2)c1	ASK1-IN-1	['ASK1-IN-1', '1262041-49-5', 'GS-444217', '4-(4-cyclopropyl-1H-imidazol-1-yl)-N-(3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl)picolinamide', '4-(4-cyclopropylimidazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide', '4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide', 'ASK1IN1', 'SCHEMBL945832', 'ASK1-IN-1?', 'CHEMBL4783726', 'ASK1-IN-110', 'GTPL10430', 'USRE48711, Example 140', 'BDBM517533', 'BCP19368', 'EX-A1958', 'AKOS032944907', 'CS-6062', 'AC-36175', 'BS-14858', 'HY-100844', 'S0067', 'D84036', 'N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide', 'S0L', 'GS444217', 'GS 444217', '2411382-24-4', 'ASK1-IN-1', 'ASK1-IN-1', '2411382-24-4']	411.180758	2.930340000000001	missing	mcebio	pluskal_mce_1D3_A12_id
GIIZNNXWQWCKIB-UHFFFAOYSA-N	GIIZNNXWQWCKIB	OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1	OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1	Salmeterol	"['Salmeterol', '89365-50-4', 'Serevent', 'Astmerole', 'Aeromax', 'Salmeterolum [Latin]', 'Salmeterolum', 'GR 33343X', '2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol', 'SALMATEROL', 'SN408D', 'HSDB 7315', 'UNII-2I4BC502BT', 'GR 33343 X', '2I4BC502BT', 'DTXSID6023571', 'GR-33343-X', '2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol', '(+-)-4-Hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol', 'DTXCID803571', 'CHEBI:64064', 'Salmeterolum (Latin)', '1,3-Benzenedimethanol, 4-hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-', '4-(1-hydroxy-2-(6-(4-phenylbutoxy)hexylamino)ethyl)-2-(hydroxymethyl)phenol', '2-(hydroxymethyl)-4-[1-hydroxy-2-({6-[(4-phenylbutyl)oxy]hexyl}amino)ethyl]phenol', '4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol', 'SMR000466295', 'SR-01000076139', 'Salmeterol (USAN/INN)', 'Salmeterol [USAN:INN:BAN]', '(rs)-salmeterol', 'NCGC00025247-01', '(+-)-salmeterol', '3-Benzenedimethanol, 4-hydroxy-?1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-; 1,3-Benzenedimethanol, 4-hydroxy-?1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (+/-)-; GR 33343X; Salmeterol; GR 33343X', '4-hydroxy-alpha1-', ""(+-)-4-Hydroxy-alpha'-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol"", 'CPD000466295', 'SALMETEROL [MI]', 'SALMETEROL [INN]', 'Prestwick3_000945', 'Salmeterol Dimer Impurity', 'SALMETEROL [HSDB]', 'SALMETEROL [USAN]', 'SALMETEROL [VANDF]', 'S 2692', 'SCHEMBL4767', 'CHEMBL1263', 'SALMETEROL [WHO-DD]', 'Lopac0_001100', 'BSPBio_000910', 'GTPL559', 'MLS000759000', 'MLS001424322', '(+/-)-4-hydroxy-alpha1-', 'BPBio1_001002', 'CHEBI:9011', 'Salmeterol Xinafoate Impurity 1', 'BDBM25771', 'R03AC12', 'HMS2052H13', 'HMS2090E17', 'HMS2097N12', 'HMS3268K19', 'HMS3394H13', 'HMS3412P13', 'HMS3714N12', 'HMS3886G10', 'AMY37616', 'BCP04199', 'EX-A4409', 'GR33343XGR33343X', 'Tox21_113584', 'MFCD00867037', 's5527', 'AKOS005561914', 'CCG-101194', 'CCG-205176', 'DB00938', 'NC00444', 'SDCCGSBI-0633788.P001', '1,3-Benzenedimethanol, 4-hydroxy-.alpha.1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-', 'MRF-0000468', 'NCGC00015938-03', 'NCGC00025247-02', '1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-', '1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl-, (+-)-', 'AS-56157', 'HY-14302', 'Salmeterol 100 microg/mL in Acetonitrile', 'CAS-89365-50-4', 'AB00513972', 'NS00010340', 'C07241', 'C77008', 'D05792', 'AB00513972-07', 'EN300-18530979', 'L000532', 'Q424333', 'Q-101428', 'SR-01000076139-2', 'SR-01000076139-6', 'BRD-A01320529-001-05-9', '2-hydroxymethyl-4-{1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl}phenol', '(RS)-4-hydroxy-alpha(1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol', '( inverted question mark) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol; GR 33343X', '(+-)-4-hydroxy-alpha(1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha(1)-diol', '1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylol-phenol', 'Fluticasonepropiponate', 'STK629186', 'FT-0674508', 'FT-0674509', '5-[2-[6-(4-Phenylbutoxy)hexylamino]-1-hydroxyethyl]-2-hydroxybenzenemethanol', '94749-08-3', 'Salmeterol (xinafoate)', 'salmeterol xinafoate', 'Salmetedur', 'Arial', 'GR 33343X xinafoate', 'Salmeterol 1-hydroxy-2-naphthoate', 'SALMETEROLO', '4-(1-Hydroxy-2-((6-(4-phenylbutoxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol 1-hydroxy-2-naphthoate', 'GR 33343 G', '2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid', 'DTXSID1045798', 'Serevent diskus', '6EW8Q962A5', 'GR-33343X', 'GR-33343 G', 'NCGC00094372-03', 'Asmerole', 'Betamican', 'Dilamax', 'Inaspir', 'Ultrabeta', 'Beglan', 'DTXCID9025798', 'C21H22N4O2', 'Serevent Inhaler and Disks', 'Salmeterol xinafoate [USAN]', 'SMR000875207', 'CAS-94749-08-3', 'UNII-6EW8Q962A5', 'Salmeterol xinafoate [USAN:USP]', 'Serevent (TN)', '4-[1-Hydroxy-2-[[6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol 1-Hydroxy-2-naphthoate', 'salmeterol, 1-hydroxy-2-naphthoate', 'MFCD00897708', 'SCHEMBL18070', ""(+-)-4-Hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol 1-hydroxy-2-naphthoate (salt)"", 'MLS001332577', 'MLS001332578', 'CHEBI:9012', 'LIPO-202', 'CHEMBL1082607', 'Salmeterol xinafoate (JAN/USP)', 'HMS2232I16', 'HMS3263K22', 'HMS3676P13', 'HMS3749I03', 'HMS3885J19', 'SALMETEROL XINAFOATE [JAN]', 'AMY23373', 'BCP04778', 'SALMETEROL XINAFOATE [VANDF]', 'Tox21_111270', 'Tox21_501100', 'HB3282', 's4296', 'SALMETEROL XINAFOATE [MART.]', 'SALMETEROL XINAFOATE [USP-RS]', 'SALMETEROL XINAFOATE [WHO-DD]', 'AKOS016004957', 'Tox21_111270_1', 'CCG-270203', 'CS-1527', 'KS-1140', 'LP01100', 'NCGC00015938-05', 'NCGC00094372-01', 'NCGC00094372-02', 'NCGC00094372-04', 'NCGC00261785-01', '1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-, 1-hydroxy-2-naphthalenecarboxylate (salt)', 'HY-17453', 'SALMETEROL XINAFOATE [EP IMPURITY]', 'SALMETEROL XINAFOATE [ORANGE BOOK]', 'BCP0726000003', 'SALMETEROL XINAFOATE [EP MONOGRAPH]', 'ADVAIR COMPONENT SALMETEROL XINAFOATE', 'DB-057527', 'SALMETEROL XINAFOATE [USP MONOGRAPH]', 'A3190', 'EU-0101100', 'FT-0642283', 'Salmeterol xinafoate, >=98% (HPLC), solid', 'D00687', 'LIPO-102 COMPONENT SALMETEROL XINAFOATE', 'R10007', 'SALMETEROL 1-HYDROXY-2-NAPHTHOATE [MI]', 'SALMETEROL XINAFOATE COMPONENT OF ADVAIR', 'ADVAIR HFA COMPONENT SALMETEROL XINAFOATE', 'A916443', 'SR-01000597359', 'Q-201697', 'SALMETEROL XINAFOATE COMPONENT OF ADVAIR HFA', 'SR-01000597359-1', 'AIRDUO RESPICLICK COMPONENT SALMETEROL XINAFOATE', 'Q27264747', 'SALMETEROL XINAFOATE COMPONENT OF AIRDUO RESPICLICK', 'Salmeterol xinafoate, European Pharmacopoeia (EP) Reference Standard', 'Salmeterol xinafoate, United States Pharmacopeia (USP) Reference Standard', 'Salmeterol xinafoate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Salmeterol Xinafoate, Pharmaceutical Secondary Standards; Certified Reference Material', ""(+/-)-4-HYDROXY-.ALPHA.(SUP 1)-(((6-(4-PHENYLBUTOXY)HEXYL)AMINO)METHYL)-M-XYLENE-.ALPHA.,.ALPHA.'-DIOL 1-HYDROXY-2-NAPHTHOATE"", '1,3-BENZENEDIMETHANOL, 4-HYDROXY-.ALPHA.(SUP 1)-(((6-(4-PHENYLBUTOXY)HEXYL)AMINO)METHYL)-, (+/-)-, 1-HYDROXY-2-NAPHTHALENECARBOXYLATE', '2-[2-(4-Acetylphenyl)diazenyl]-2-(3 ,4-dihydro-3,3-dimethyl-1(2H)-isoquinolinylidene)a cetamide', '4-(1-hydroxy-2-(6-(4-phenylbutoxy)hexylamino)ethyl)-2-(hydroxymethyl)phenol 1-hydroxy-2-naphthoate', '4-Hydroxy-?1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol 1-hydroxy-2-naphthalenecarboxylic acid salt', 'Salmeterol', 'Salmeterol (xinafoate)', '94749-08-3']"	415.272259	3.4808600000000025	both	mcebio	pluskal_mce_1D3_A13_id
DMKSVUSAATWOCU-HROMYWEYSA-N	DMKSVUSAATWOCU	CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	Loteprednol etabonate	['Loteprednol etabonate', '82034-46-6', 'Lotemax', 'Alrex', 'HGP-1', 'Inveltys', 'CDDD-5604', 'P-5604', 'CHEBI:31784', 'CDDD 5604', 'UNII-YEH1EZ96K6', 'HGP 1', 'YEH1EZ96K6', 'EYSUVIS', 'DTXSID2046468', 'KPI-121', 'chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate', 'Loteprednol etabonate Opphthalmic suspension', 'DTXCID0026468', 'P 5604', 'Chloromethyl 11beta,17-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate, 17-(ethyl carbonate)', 'ZYLET COMPONENT LOTEPREDNOL ETABONATE', 'LOTEPREDNOL ETABONATE COMPONENT OF ZYLET', '(11b,17a)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-Androsta-1,4-diene-17-carboxylic acid chloromethyl ester', 'chloromethyl 17alpha-[(ethoxycarbonyl)oxy]-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate', 'Loterox', 'Locort', 'LOTEPREDNOL ETABONATE (MART.)', 'LOTEPREDNOL ETABONATE [MART.]', 'Androsta-1,4-diene-17-carboxylic acid, 17-((ethoxycarbonyl)oxy)-11-hydroxy-3-oxo-, chloromethyl ester, (11beta,17alpha)-', 'Lotemax (TN)', 'CAS-82034-46-6', 'CEHOAC', 'Etabonate, Loteprednol', 'Loteprednol etabonate [USAN]', 'Airex', 'Lotemax SM', 'Loteprednol etabonate (JAN/USAN)', 'Loteprednoletabonate', 'NCGC00164594-01', 'chloromethyl 17alpha-((ethoxycarbonyl)oxy)-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate', 'IDR-90102', 'IDR-90103', 'SCHEMBL23907', 'MLS001424221', 'CDDD5604', 'GTPL7085', 'CHEMBL1200865', 'DMKSVUSAATWOCU-HROMYWEYSA-N', 'HMS2051F16', 'HMS2232J09', 'HMS3715N06', 'LOTEPREDNOL ETABONATE [MI]', 'Loteprednol etabonate [USAN:JAN]', 'LOTEPREDNOL ETABONATE [JAN]', 'BCP28645', 'Tox21_112219', 'BDBM50248301', 'LOTEPREDNOL ETABONATE [VANDF]', 's1669', 'AKOS005145741', 'LOTEPREDNOL ETABONATE [WHO-DD]', 'Tox21_112219_1', 'CCG-101041', 'CS-0900', 'DB14596', 'GS-3599', 'NC00291', 'Chloromethyl 17 ethoxycarbonyloxy 11 hydroxy 3 oxoandrosta 1,4 diene 17 carboxylate', 'chloromethyl 17-ethoxycarbonyloxy-11-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylate', 'Loteprednol Etabonate, >=98% (HPLC)', 'NCGC00164594-02', 'HY-17358', 'SMR000469178', 'LOTEPREDNOL ETABONATE [ORANGE BOOK]', 'L0327', 'NS00003818', 'D01689', 'AB00698349-05', 'AB00698349-07', 'AB00698349_08', 'EN300-19768286', 'Q3837481', 'ANDROSTA-1,4-DIENE-17-CARBOXYLIC ACID, 17-((ETHOXYCARBONYL)OXY)-11-HYDROXY-3-OXO-, CHLOROMETHYL ESTER, (11.BETA.,17.ALPHA.)-', 'Androsta-1,4-diene-17-carboxylic Acid, 17-((ethoxycarbonyl)oxy)-11-hydroxy-3-oxo-, chloromethyl Ester,(11beta,17alpha)-', 'chloromethyl (1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(ethoxycarbonyl)oxy]-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylate', 'chloromethyl (1S,2R,10S,11S,14R,15S,17S)-14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate', 'Chlorometyl 17alpha-((ethoxycarbonyl)oxy)-11beta-hydroxy-3-oxoandrosla-1,4-diene-17beta-carboxylate', 'MFCD00870765', 'Loteprednol etabonate', 'Loteprednol Etabonate', '82034-46-6']	466.175831	3.9165000000000014	both	mcebio	pluskal_mce_1D3_A13_id
ANUJDLRACOBTTB-UHFFFAOYSA-N	ANUJDLRACOBTTB	c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1	c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1	Dopamine D2 receptor antagonist-1	['Dopamine D2 receptor antagonist-1', '1055411-77-2', 'N-cyclobutyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine', 'N-Cyclobutyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-amine', 'CHEMBL4464844', 'AKOS040733008', 'MS-23656', 'HY-129946', 'CS-0108819', 'G17217', 'Dopamine D2 receptor antagonist-1', 'Dopamine D2 receptor antagonist-1', '1055411-77-2']	259.114319	2.6160500000000004	positive	mcebio	pluskal_mce_1D3_A13_id
NLZCOTZRUWYPTP-MIUGBVLSSA-N	NLZCOTZRUWYPTP	COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	Tilianin	['Tilianin', '4291-60-5', 'Moldavoside', 'ACACETIN-7-GLUCOSIDE', 'Acacetin 7-glucoside', '5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', '5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Moldavosid', 'Acacetin 7-O-glucoside', 'Tilianine', '5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'CHEMBL487018', 'SCHEMBL2048512', 'DTXSID00962790', 'NLZCOTZRUWYPTP-MIUGBVLSSA-N', 'EX-A3791', 'HY-N2555', 'BDBM50524080', 'AKOS040759320', 'Acacetin 7-O-.beta.-D-glucopyranoside', '4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-', '4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-', 'MS-28048', '1ST168514', 'CS-0022827', '5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl hexopyranoside', '5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside #', '5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one', 'MFCD00238695', 'Tilianin', 'Tilianin', '4291-60-5']	446.121297	-0.94288	both	mcebio	pluskal_mce_1D3_A13_id
GKTWGGQPFAXNFI-HNNXBMFYSA-N	GKTWGGQPFAXNFI	COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1	COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1	clopidogrel	['clopidogrel', '113665-84-2', 'Zyllt', '(S)-Clopidogrel', 'Thrombo', 'Plavix', '(+)-Clopidogrel', '(+)-(S)-Clopidogrel', 'Clopidogrel bisulfate', 'Clopidogrel Acino', 'Clopidogrel Hexal', 'CLOPIDOGREL SULFATE', 'Clopidogrel Winthrop', 'Clopidogrel 1A Pharma', 'HSDB 7430', 'SR 25990', 'UNII-A74586SNO7', 'R 130964', 'CHEBI:37941', 'A74586SNO7', 'Clopidogrel Teva (hydrogen sulphate)', 'NSC-758613', 'Clopidogrelum', 'SR-25990', 'methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate', 'DTXSID6022848', 'SR-25990C', 'R-130964', '(S)-Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'NSC 758613', 'Clopidogrel (TN)', 'Plavix (TN)', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate', 'methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate', 'Methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno(3,2-c)pyridin-5-yl)acetate', 'Thieno(3,2-c)pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (S)-', 'Clopidogrel [INN:BAN]', 'CHEMBL1083385', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'SMR000550475', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (alphaS)-', 'Plavix&reg', '(+) clopidogrel', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)acetate', 'CGE', 'Spectrum_000105', 'CPD000550475', 'Clopidogrel (USP/INN)', 'CLOPIDOGREL [MI]', 'Spectrum2_000512', 'Spectrum3_001606', 'Spectrum4_000175', 'CLOPIDOGREL [INN]', '(+)-Methyl-alpha-5-', 'CLOPIDOGREL [HSDB]', 'CLOPIDOGREL [VANDF]', 'SCHEMBL4769', 'THIAMINELAURYLSULPHATE', 'CHEMBL1771', 'BSPBio_003211', 'CLOPIDOGREL [WHO-DD]', 'KBioGR_000689', 'KBioSS_000545', 'MLS001165708', 'MLS001195633', 'MLS001304711', 'MLS006011891', 'BIDD:GT0284', 'DivK1c_000787', 'SPBio_000463', 'CLOPIDOGREL [EMA EPAR]', 'DTXCID202848', 'GTPL7150', 'HMS502H09', 'KBio1_000787', 'KBio2_000545', 'KBio2_003113', 'KBio2_005681', 'KBio3_002431', 'AMY8913', 'B01AC04', 'NINDS_000787', 'HMS2090O21', 'HMS2234N16', 'HMS3259B08', 'HMS3715J08', '(+)-(S)-Methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c ] pyridin-5-yl) acetate monosulfate', 'BDBM50318910', 'BDBM50397662', 'MFCD05662337', 'NSC748298', 'AKOS005504280', 'CCG-221243', 'CS-0656', 'DB00758', 'NC00703', 'NSC-748298', 'IDI1_000787', 'Methyl (+)-(S)-alpha-(o-chlorophenyl)-6,7-dihydrothieno(3,2-c)pyridine-5(4H)-acetate', 'NCGC00163329-02', 'NCGC00163329-04', 'AC-19024', 'DS-13362', 'HY-15283', 'SBI-0052755.P002', 'NS00098635', 'D07729', 'N11780', 'AB00053786-07', 'AB00053786-08', 'AB00053786_09', 'AB00053786_10', 'EN300-7388859', 'Q410237', '(alphaS)-alpha-(2-Chlorophenyl)-6,7-dihydrothieno', 'BRD-K27721098-065-02-9', 'BRD-K27721098-065-05-2', 'Methyl (+)-(S)-alpha-(o-chlorophenyl)-6,7dihydrothieno', '(S)-(+)-Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate', '(S)-(+)-Methyl (2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate', '(S)-Methyl2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'methyl (+)-(S)-alpha-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate', 'methyl (+)-(s)-alpha-(o-chlorophenyl)-6,7-dihydrothieno-[3,2-c]pyridine-5(4h)-acetate', 'Methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate sulfate', 'methyl (S)-(+)-alpha-(o-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-acetate', 'methyl(+)-(s)-alpha-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4h) acetate', 'methyl-(S)-(+)-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-yl)-acetate', '(+)-(S)-(2-Chlorophenyl) (6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid methyl ester', '(+)-(S)-2-(2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetic acid methyl ester', '(S)-METHYL .ALPHA.-(4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-5-YL)-.ALPHA.-(O-CHLOROPHENYL)ACETATE', '(S)-METHYL alpha-(4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-5-YL)-alpha-(O-CHLOROPHENYL)ACETATE', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid, .alpha.-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (.alpha.S)-', 'BBL010770', 'STK580572', 'methyl (2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', '120202-66-6', 'Clopidogrel (hydrogen sulfate)', 'Iscover', 'Clopidogrel hydrogen sulfate', 'Clopidogrel bisulphate', 'Clopidogrel hemisulfate', '(S)-methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate sulfate', 'clopidogrel hydrogen sulphate', 'Clopidogrel BMS', 'Clopidogrel sulphate', 'SR 25990C', 'Isocover', 'Pidogrel', 'Clopidogrel-bgr', 'Clopidogrel-bms', 'Clopidogrel teva', 'Clopidogrel zentiva', 'Clopidogrel (Plavix)', 'Clopidogrel ratiopharm', 'S-(+)-Clopidogrel Hydrogen Sulfate', 'Clopidogrel (as bisulfate)', '(S)-(+)-Clopidogrel Sulfate', '08I79HTP27', '120202-66-6 (sulfate)', 'PM-103', 'methyl (S)-2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate sulfate', '144077-07-6', 'CLOPIDOGREL (AS HYDROGEN SULFATE)', 'Myogrel', 'Clopidogrel hydrogensulfate', 'C16H18ClNO6S2', 'Plavitor', 'Osvix', 'CHEBI:3759', 'methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate sulfate', 'methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;sulfuric acid', 'sulfuric acid methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate', 'Clopidogrel Bisulfate [USAN]', 'UNII-08I79HTP27', 'R-(-)-Clopidogrel Hydrogen Sulfate', 'Clopidogrel bisulfate [USAN:USP]', 'Isocover (TN)', 'Clopidogrel bisolfato', '(S)-(+)-Clopidogrel hydrogen sulfate', 'bisulfato de clopidogrel', 'bissulfato de clopidogrel', '(+)-clopidogrel bisulfate', '(+) Clopidogrel Bisulfate', 'Methyl alphaS-(2-chlorophenyl)-6,7-dihydrothieno(3,2-c)pyridine-5(4H)-acetate sulfate (1:1)', 'Clopidogrel bisulfate (USP)', 'Clopidogrel sulfate (JP17)', 'SCHEMBL33556', 'Clopidogrel  hydrogen sulphate', 'SPECTRUM1503710', 'MDCO-157', '(+)-clopidogrel hydrogen sulfate', 'CLOPIDOGREL SULFATE [JAN]', 'DTXSID601016080', 'HMS1922G16', 'HMS2093I13', 'HMS3884G15', 'Pharmakon1600-01503710', 'AMY40591', 'Clopidogrel sulfate tablets (JP17)', 'CCG-39568', 'CLOPIDOGREL BISULFATE [VANDF]', 'MFCD00876395', 'NSC758613', 's1415', 'CLOPIDOGREL BISULFATE [MART.]', 'AKOS015900408', 'CLOPIDOGREL BISULFATE [USP-RS]', 'CLOPIDOGREL BISULFATE [WHO-DD]', 'AC-2135', 'CS-1882', 'DV-7314', 'KS-1045', 'CLOPIDOGREL HYDROGEN SULFATE [MI]', '111GE004', 'BC164326', 'HY-17459', 'Methyl (+)-(S)-alpha-(o-chlorophenyl)-6,7-dihydrothieno(3,2-c)pyridine-5(4H)-acetate, sulfate (1:1)', 'Thieno(3,2-c)pyridine-5(4H)-acetic acid, 6,7-dihydro-alpha-(2-chlorophenyl)-, methyl ester, (S)-, sulfate', 'Thieno(3,2-c)pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (alphaS)-, sulfate (1:1)', 'Thieno(3,2-c)pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (S)-, sulfate (1:1)', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid,a-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (aS)-, sulfate (1:1)', 'CLOPIDOGREL BISULFATE [ORANGE BOOK]', 'C2556', 'CLOPIDOGREL BISULFATE [USP MONOGRAPH]', 'SW219457-1', 'CLOPIDOGREL HYDROGEN SULFATE [EMA EPAR]', 'D00769', 'DUOCOVER COMPONENT CLOPIDOGREL BISULFATE', 'DUOPLAVIN COMPONENT CLOPIDOGREL BISULFATE', 'EN300-122370', 'CLOPIDOGREL HYDROGEN SULPHATE [EMA EPAR]', 'CLOPIDOGREL BISULFATE COMPONENT OF DUOCOVER', 'CLOPIDOGREL BISULFATE COMPONENT OF DUOPLAVIN', 'CLOPIDOGREL HYDROGEN SULFATE [EP MONOGRAPH]', 'SR-05000002068', 'J-006637', 'SR-05000002068-1', '(+)-clopidogrel1R(-)camphor-10-sulphonic acid salt', '(S)-(+)-Clopidogrel hydrogensulfate, >=98% (HPLC)', 'Q27888063', 'Z1541759896', '(S)-(+)-Clopidogrel bisulfate;(S)-(+)-Clopidogrel hydrogen sulfate', 'Clopidogrel bisulfate, United States Pharmacopeia (USP) Reference Standard', 'Clopidogrel hydrogen sulfate, European Pharmacopoeia (EP) Reference Standard', 'CLOPIDOGREL/ACETYLSALICYCLIC ACID TEVA COMPONENT CLOPIDOGREL BISULFATE', '(S)-(+)-Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno(3,2-c)pyrid-5-yl)acetate bisulfate', 'CLOPIDOGREL BISULFATE COMPONENT OF CLOPIDOGREL/ACETYLSALICYCLIC ACID TEVA', 'Clopidogrel Bisulfate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Clopidogrel for system suitability, European Pharmacopoeia (EP) Reference Standard', 'methyl(S)-2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetatesulfate', '(S)-(+)-Methyl 2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate hydrogen sulfate', '(S)-(2-Chloro-phenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-acetic acid methyl ester sulfuric acid salt', '(S)-METHYL-(2-CHLORO-PHENYL)-(6,7-DIHYDRO-4H-THIENO[3,2-C]PYRIDIN-5-YL)-ACETATE H2SO4', 'METHYL (+)-(S)-.ALPHA.-(O-CHLOROPHENYL)-6,7-DIHYDROTHIENO(3,2-C)PYRIDINE-5(4H)-ACETATE, SULFATE (1:1)', 'METHYL (+)-(S)-.ALPHA.-(O-CHLOROPHENYL)-6,7-DIHYDROTHIENO(3,2-C)PYRIDINE-5(4H)-ACETATE, SULPHATE (1:1)', 'methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate; sulfuric acid', 'Methyl (S)-(+)-2-(2-Chlorophenyl)-2-[6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate Sulfate', 'THIENO(3,2-C)PYRIDINE-5(4H)-ACETIC ACID, .ALPHA.-(2-CHLOROPHENYL)-6,7-DIHYDRO-, METHYL ESTER, (S)-, SULFATE (1:1)', 'THIENO(3,2-C)PYRIDINE-5(4H)-ACETIC ACID, .ALPHA.-(2-CHLOROPHENYL)-6,7-DIHYDRO-, METHYL ESTER, (S)-, SULPHATE (1:1)', '(S)-(+)-Clopidogrel bisulfate; (S)-(+)-Clopidogrel hydrogen sulfate', 'clopidogrel', 'Clopidogrel (hydrogen sulfate)', '120202-66-6']	321.059027	3.5097700000000023	positive	mcebio	pluskal_mce_1D3_A13_id
GJJFMKBJSRMPLA-HIFRSBDPSA-N	GJJFMKBJSRMPLA	CCN(CC)C(=O)C1(c2ccccc2)CC1CN	CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN	Milnacipran	['Milnacipran', '92623-85-3', 'Dextromilnacipran', 'Milnacipranum [Latin]', 'Toledomin', 'Milnacipranum', 'Milnace', '96847-55-1', 'Milnacipran [INN]', 'Ixel', 'Impulsor', 'UNII-G56VK1HF36', 'G56VK1HF36', '(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide', 'F 2207', 'ES1O38J3C4', 'DTXSID3048287', 'F2696', 'Milnacipran (INN)', '(+-)-Milnacipran', 'Milnacipranum (Latin)', 'MILNACIPRAN PIERRE FABRE MEDICAMENT', '(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide', '(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropane-1-carboxamide', '(1RS,2SR)-2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYLCYCLOPROPANECARBOXAMIDE', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-,(1R,2S)-rel-', '(-)-milnacipran', 'CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1R,2S)-REL-', 'Milnacipran [INN:BAN]', 'F2207', 'UNII-ES1O38J3C4', 'MILNACIPRAN [MI]', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, cis-(+-)-', 'MILNACIPRAN [VANDF]', 'SCHEMBL8099', 'MILNACIPRAN [WHO-DD]', '(1R,2S)-MILNACIPRAN', 'MILNACIPRAN [EMA EPAR]', 'CHEMBL252923', 'DTXCID8028262', 'BDBM86420', 'CHEBI:94468', 'N06AX17', 'DTXSID601025164', 'HY-B0168', '(+-)-cis-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide', 'NCGC00165825-01', 'HY-14794', 'CAS_92623-85-3', 'CS-0003566', 'NS00005402', 'C16729', 'D08222', 'F-2696', 'AB00640027_06', 'EN300-18531191', 'Q421058', 'CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1R,2S)-', 'CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1R-CIS)-', 'F0F', 'Levomilnacipran', '(?)-Milnacipran', '101152-94-7', 'Milnacipran (hydrochloride)', 'Milnacipran hydrochloride', 'Milnacipran HCl', 'Dalcipran', 'Savella', '(1R-cis)-Milnacipran Hydrochloride', '175131-61-0', 'Milnacipran hydrochloride [USAN]', 'RNZ43O5WW5', 'DTXSID4046785', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride, (1R,2S)-rel-', 'cis-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide Hydrochloride', 'Z-2 Aminomethyl-1-phenyl-N,N-diethylcyclopropane-carboxamide hydrochloride', '(1RS,2SR)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride', 'SMR000449266', 'Midalcipran hydrochloride', 'rac-Milnacipran Hydrochloride', 'UNII-RNZ43O5WW5', 'Toledomin (TN)', 'Savella (TN)', 'NCGC00168780-01', '1-Phenyl-1-(diethylaminocarbonyl)-2-(aminomethyl)cyclopropane hydrochloride', 'cis-(+-)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide monohydrochloride', 'MLS000758229', 'MLS001424149', 'SCHEMBL161558', 'CHEMBL1237129', 'DTXCID2026785', 'CHEBI:31854', 'HY-B0168A', 'AMY22199', 'BCP05817', 'Tox21_112641', 's3140', 'Milnacipran hydrochloride (JAN/USAN)', 'MILNACIPRAN HYDROCHLORIDE [MI]', 'AKOS015950801', 'CCG-101034', 'CS-2010', 'KS-1274', 'MILNACIPRAN HYDROCHLORIDE [JAN]', 'NC00284', 'NSC 759806', '(1R,2S)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide Hydrochloride', '(1R,2S)-rel-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide monohydrochloride', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride, cis-(+-)-', 'MILNACIPRAN HYDROCHLORIDE [MART.]', 'MILNACIPRAN HYDROCHLORIDE [VANDF]', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, hydrochloride (1:1), (1R,2S)-rel-', 'MILNACIPRAN HYDROCHLORIDE [USP-RS]', 'MILNACIPRAN HYDROCHLORIDE [WHO-DD]', 'CAS-101152-94-7', 'SW197664-2', 'D01107', 'MILNACIPRAN HYDROCHLORIDE [ORANGE BOOK]', 'Milnacipran hydrochloride, >=98% (HPLC), solid', 'J-011063', 'Q27288221', 'Milnacipran', 'Milnacipran (hydrochloride)', '101152-94-7']	246.173213	1.7166899999999998	positive	mcebio	pluskal_mce_1D3_A13_id
PXQNZQURQNZGKZ-MXNHKPIDSA-N	PXQNZQURQNZGKZ	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(CO)(CO)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O	Platycodin D2	['Platycodin D2', '66663-90-9', 'CHEBI:70439', 'CHEMBL1641862', 'HY-N4087', 'AKOS040760639', '1ST14997', 'MS-32147', 'CS-0032085', 'Q27138776', 'Platycodin D2', 'Platycodin D2', '66663-90-9']	1386.630336	-7.554000000000027	missing	mcebio	pluskal_mce_1D3_A13_id
UOBYJVFBFSLCTQ-UHFFFAOYSA-N	UOBYJVFBFSLCTQ	COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14	COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14	TMC647055	['TMC647055', '1204416-97-6', 'TMC-647055', 'TMC 647055', '11BD024G7J', '2,19-Methano-3,7:4,1-dimetheno-1H,11H-14,10,2,9,11,17-benzoxathiatetraazacyclodocosine-8,18(9H,15H)-dione, 27-cyclohexyl-12,13,16,17-tetrahydro-22-methoxy-11,17-dimethyl-, 10,10-dioxide', '28-cyclohexyl-22-methoxy-10,16-dimethyl-9,9-dioxo-13-oxa-9lambda6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione', 'UNII-11BD024G7J', 'SCHEMBL1239667', 'CHEMBL2043025', 'DTXSID90152860', 'BDBM243456', 'BCP06459', 'EX-A1252', 'DB11822', 'SB16907', 'NCGC00482982-02', '113-cyclohexyl-13-methoxy-5,11-dimethyl-17H-8-oxa-4-thia-3,5,11-triaza-1(10,6)-benzo[3,4]azepino[1,2-a]indolacyclododecaphane-2,12-dione 4,4-dioxide', 'AC-35964', 'DA-47229', 'HY-15591', 'CS-0007798', 'NS00072997', 'US9427440, 1', 'A856345', 'Q27251314', '27-Cyclohexyl-12,13,16,17-tetrahydro-22-methoxy-11,17-dimethyl-2,19-methano-3,7:4,1-dimetheno-1H,11H-14,10,2,9,11,17-benzoxathiatetraazacyclodocosine-8,18(9H,15H)-dione 10,10-dioxide', 'FT-0701433', 'TMC647055 (Choline salt)', 'TMC647055 Choline salt', 'TMC647055 Choline', 'EX-A1252A', 'HY-15591A', 'TMC647055 Choline Hydroxide Salt', 'CS-5338', 'MS-31255', 'F85336', '28-cyclohexyl-22-methoxy-10,16-dimethyl-9,9-dioxo-13-oxa-9lambda6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione;2-hydroxyethyl(trimethyl)azanium;hydroxide', 'TMC647055', 'TMC647055 (Choline salt)', '1204416-97-6']	606.251206	2.7216200000000006	both	mcebio	pluskal_mce_1D3_A13_id
PXGPLTODNUVGFL-YNNPMVKQSA-N	PXGPLTODNUVGFL	CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O	dinoprost	['dinoprost', 'prostaglandin F2alpha', 'Prostaglandin F2a', '551-11-1', 'PGF2alpha', 'amoglandin', 'Enzaprost', 'Protamodin', 'panacelan', 'l-PGF2-alpha', 'Enzaprost F', 'Prostaglandin F2 alpha', 'Prostaglandin F2-alpha', 'Dinoprosta', 'Dinoprostum', 'l-Prostaglandin F2-alpha', 'Prostin F2alpha', 'cyclosin', 'Prostin F2-alpha', 'PGF-2alpha', 'PGF2 alpha', 'PGF2-alpha', 'Prosmon', 'Prostarmon F', '9alpha,11alpha-PGF2', 'PGF2', 'PGF2a', 'U-14583', 'CCRIS 4253', 'Prostaglandin F2.alpha.', 'HSDB 3315', 'Dinoprostum [INN-Latin]', 'U 14583', 'Dinoprosta [INN-Spanish]', 'UNII-B7IN85G1HY', '(+)-Prostaglandin F2alpha', 'B7IN85G1HY', 'Prostin F 2 alpha', 'BRN 2225571', 'DTXSID9022946', 'CHEBI:15553', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid', 'CHEMBL815', 'U-14,583', '9a,11a-PGF2', 'DTXCID602946', '(+)-Prostaglandin F2a', '(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)cyclopentyl)hept-5-enoic acid', '7-(3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-5-heptenoic acid', 'Dinaprost', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, l-', '23518-25-4', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, (1R-(1alpha(Z),2beta(S*,E),3alpha,5alpha))-', 'NCGC00160385-01', 'Dinoprostum (INN-Latin)', 'Dinoprosta (INN-Spanish)', 'DINOPROST (MART.)', 'DINOPROST [MART.]', '(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid', '9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid', '(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate', 'PGF2.alpha.', 'Prostaglandin F(sub 2a)', '7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oic acid', '(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid', 'alpha, PGF2', 'F2alpha, Prostaglandin', '9alpha,11beta PGF2', 'Dinoprost [USAN:INN:BAN:JAN]', '(+-)-PGF2alpha', 'SR-01000721847', '(E,Z)-(1R,2R,3R,5S)-7-(3,5-Dihydroxy-2-((3S)-(3-hydroxy-1-octenyl))cyclopentyl)-5-heptenoic acid', 'F2 alpha, Prostaglandin', '(+-)-PGF2-alpha', 'dl-Prostaglandin F2-alpha', 'PGF2-alpha racemic mixt.', 'Prostaglandin F2alpha, dl-', '(5Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxyoct-1-en-1-yl)cyclopentyl)hept-5-enoic acid', '(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid', '9,11,15-Trihydroxyprosta-5,13-dien-1-oic acid', 'Prosmon (TN)', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9alpha,11alpha,13E,15S)-', 'Prostaglandin-F2alpha', '15-epi PGF2alpha', 'Prostaglandin F2-alpha, racemic mixt.', 'PGF2alpha-[d4]', '7-(3, 5-dihydroxy-2-(3-hydroxyl-1-octenyl) cyclopentyl)-5-heptenoic acid', 'BRN 4153898', 'DINOPROST [INN]', 'DINOPROST [JAN]', 'DINOPROST [HSDB]', 'DINOPROST [USAN]', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-3,13-dien-1-oic acid', 'DINOPROST [WHO-DD]', 'SCHEMBL24292', 'BSPBio_001494', 'BML1-F08', 'GTPL1884', 'Dinoprost (JP17/USAN/INN)', '15(R)-Prostaglandin F2 alpha', '9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid', 'EX-A4115A', 'G02AD01', 'HMS1361K16', 'HMS1791K16', 'HMS1989K16', 'HMS2089F11', 'HMS3402K16', 'HMS3648N11', '(E,Z)-(1R,2R,3R,5S)-7-[3,5-Dihydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]cyclopentyl]-5-heptenoic acid', 'AMY30098', 'Tox21_111777', 'BDBM50035622', 'LMFA03010002', 'MFCD00135231', 'PDSP2_000079', 'AKOS030526160', 'PROSTAGLANDIN F2.ALPHA. [MI]', 'CCG-208257', 'CS-4232', 'DB12789', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, (+-)-', '5-HEPTENOIC ACID, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-1-OCTENYL)CYCLOPENTYL)-, dl-', 'IDI1_033964', 'Dinoprost; Prostaglandin F2a; PGF2alpha', 'NCGC00160385-02', 'NCGC00160385-04', 'NCGC00160385-05', 'NCGC00160385-06', '1ST11386', 'AS-56892', 'CAS-551-11-1', 'HY-12956', 'NS00124545', 'P1885', 'C00639', 'D00081', 'A830494', 'EN300-21689745', 'Q421375', 'SR-01000946457', 'SR-01000721847-2', 'SR-01000721847-4', 'SR-01000946457-1', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-5,13-dienoate', '(5z,9alpha,11alpha,13e,15s)-9,11,15-trihydroxyprosta-5,13-dienoic acid', 'Prosta-10,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9.alpha.,11.alpha.,13E,15S)', '(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-cyclopentyl)-hept-5-enoic acid', '(z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-((s)-(e)-3-hydroxyoct-1-enyl)-cyclopentyl]hept-5-enoic acid', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(E)-(3S)-3-hydroxy-1-octenyl}-cyclopentyl]-5-heptenoic acid', '13535-33-6', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9-alpha,11-alpha,13E,15S)-(+-)-', '38562-01-5', 'Dinoprost (tromethamine salt)', 'dinoprost tromethamine', 'Dinolytic', 'Zinoprost', 'Prostin F2 alpha', 'Dinoprost trometamol', 'PGF2alpha THAM', 'Prostalmon F', 'PGF2-alpha tham', 'Prostaglandin F2alpha tham', 'Panacelan F tromethamine salt', 'Prostaglandin F2-alpha THAM', 'Prostaglandin F2a tromethamine', 'PGF2A THAM', 'Dinoprost Tromethamine Salt', 'U-14,583E', 'Prostaglandin F(sub 2a) tromethamine', 'Lutalyse', 'Prostamate', 'NSC-196515', 'PROSTAGLANDIN F2ALPHA TRIS SALT', 'Pronalgon F', 'CT6BBQ5A68', 'U-14583E', 'MLS000028821', '(E,Z)-(1R,2R,3R,5S)-7-(3,5-Dihydroxy-2-((3S)-(3-hydroxy-1-octenyl))cyclopentyl)-5-heptenoic acid compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)', 'DTXSID1045582', 'CHEBI:31502', 'Dinoprost, trometamol salt', 'THAM PGF2-alpha', 'Ensaprost', 'SMR000058792', 'U-14-583E', 'Lutalyse (Veterinary)', 'PGF2-alpha tris salt', 'PGF2-alpha tromethamine', 'Prostaglandin F2a tris salt', 'PGF2-alpha tromethamine salt', 'Protaglandin F2-alpha-tham salt', 'Prostaglandin F2-alpha THAM salt', 'Prostaglandin F2-alpha tromethamine', 'Tromethamine prostaglandin F2-alpha', '2-Amino-2-(hydroxymethyl)propane-1,3-diol (Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)cyclopentyl)hept-5-enoate', 'EINECS 254-002-3', 'Prostin F2 alpha (TN)', 'U 14585', 'UNII-CT6BBQ5A68', 'NSC 196515', 'Dinoprost tromethamine (JAN/USP)', 'Prostaglandin F2?', '(E,Z)-(1R,2R,3R,5S)-7-[3,5-Dihydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]cyclopentyl]-5-heptenoic acid compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, tham', '7-(3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-5-heptenoic acid, tromethamine salt', 'Dinoprost tromethamine [USAN:USP:JAN]', 'PGF2.alpha. THAM', 'PGF2ALPHA-THAM', 'ProstaglandinF2atrissalt', 'Prostaglandin F2a THAM', 'Opera_ID_1888', 'NCGC00017108-01', '7-[3, tromethamine salt', 'Dinoprost tromethamine Powder', '1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, (5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oate (salt)', 'SCHEMBL203377', 'Prostaglandin F2.alpha. THAM', 'CHEMBL1200896', 'REGID_for_CID_5282415', 'DTXCID101476499', 'HMS2230J05', 'EX-A4115', 'DINOPROST TROMETHAMINE [JAN]', 'Tox21_110780', 'DINOPROST TROMETAMOL [MART.]', 'DINOPROST TROMETHAMINE [USAN]', 'HY-12956A', 'NSC196515', 's5056', 'DINOPROST TROMETAMOL [WHO-DD]', 'DINOPROST TROMETHAMINE [VANDF]', 'AKOS015920234', 'CCG-269499', 'DB01160', 'DINOPROST TROMETHAMINE [USP-RS]', 'PGF2 alpha (Prostaglandin F2 alpha )', 'Prostaglandin F2Alpha Tromethamine Salt', 'Prostin F2 alpha,3-propanediol (1:1)', 'Prostaglandin F2alpha (tromethamine salt)', 'U-14', 'DINOPROST TROMETAMOL [EP MONOGRAPH]', 'DINOPROST TROMETHAMINE [GREEN BOOK]', 'CAS-38562-01-5', 'DINOPROST TROMETHAMINE [ORANGE BOOK]', 'DINOPROST TROMETHAMINE [USP MONOGRAPH]', 'D01352', 'Prostaglandin F2.alpha.,3-propanediol (1:1)', 'PROSTAGLANDIN F2.ALPHA. TROMETHAMINE SALT', 'EN300-24780893', 'SR-01000946463', 'SR-01000946463-1', 'PROSTAGLANDIN F2.ALPHA. TROMETHAMINE SALT [MI]', 'WLN: L5TJ AQ B2U4VQ C1U1YQ5 DQ &Q1XZ1Q1Q', 'Dinolytic; PGF2-alpha tham; Zinoprost; Prostin F2 alpha', 'Prostaglandin F2alpha tris salt, >=99%, synthetic, powder', 'Prostaglandin F2alpha tris salt, synthetic, cell culture tested', 'Prostaglandin F2alpha tromethamine salt;Dinoprost Tromethamine', 'Dinoprost trometamol, European Pharmacopoeia (EP) Reference Standard', '5-Heptenoic acid,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-, THAM', 'Dinoprost tromethamine, United States Pharmacopeia (USP) Reference Standard', '9?,11?,15S-Trihydroxy-prosta-5Z,13E-dien-1-oic acid tris(hydroxymethyl)aminomethane salt', '(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol', '(E,2R,3R,5S)-7-[3,5-Dihydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]cyclopentyl]-5-heptenoic acid compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)@component of Prostin F2 Alpha, injectable', '2-Amino-2-(hydroxymethyl)propane-1,3-diol(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)cyclopentyl)hept-5-enoate', 'Prostaglandin F2α (tromethamine salt); PGF2α THAM; Prostaglandin F2α THAM', 'dinoprost', 'Dinoprost (tromethamine salt)', '38562-01-5']	354.240624	3.042900000000001	negative	mcebio	pluskal_mce_1D3_A13_id
WXNXCEHXYPACJF-ZETCQYMHSA-N	WXNXCEHXYPACJF	CC(=O)NC(CC(C)C)C(=O)O	CC(=O)N[C@@H](CC(C)C)C(=O)O	N-Acetyl-L-leucine	['N-Acetyl-L-leucine', '1188-21-2', 'acetyl-L-leucine', 'Ac-Leu-OH', 'N-Acetylleucine', 'L-Acetylleucine', '(S)-2-Acetamido-4-methylpentanoic acid', '(2S)-2-acetamido-4-methylpentanoic acid', 'N-acetyl-leucine', 'N-acetyl-Leu', 'Leucine, N-acetyl-, L-', '(S)-2-Acetylamino-4-methyl-pentanoic acid', 'n-acetyl-L-leucin', 'MFCD00065131', 'L-Leucine, N-acetyl-', '(2S)-2-acetamido-4-methyl-pentanoic acid', 'E915HL7K2O', 'DTXSID6045870', '(2S)-2-(acetylamino)-4-methylpentanoic acid', 'CHEBI:17786', 'N-ACETYL-L-(-)-LEUCINE', 'CAS-1188-21-2', 'Leucine, N-acetyl-', 'DTXCID4025870', 'NSC 206316', 'UNII-E915HL7K2O', 'acetyl-leucine', 'n-acetyl leucine', 'NSC-206316', 'NCGC00094935-01', 'EINECS 214-706-3', 'NALL', 'N-acetyl-(L)-leucine', 'Spectrum_001313', 'Maybridge1_002565', 'Prestwick0_000896', 'Prestwick1_000896', 'Prestwick2_000896', 'Prestwick3_000896', 'Spectrum2_000475', 'Spectrum3_001480', 'Spectrum4_000036', 'Spectrum5_001242', 'ACETYLLEUCINE, L-', 'ACETYLLEUCINE, (S)-', 'BSPBio_000712', 'BSPBio_003039', 'KBioGR_000471', 'KBioSS_001793', 'CHEMBL56021', 'DivK1c_000622', 'DivK1c_001317', 'SCHEMBL282372', 'SPECTRUM1502001', 'SPBio_000610', 'SPBio_002921', 'BPBio1_000784', 'HMS501P04', 'HMS548M13', 'KBio1_000622', 'KBio2_001793', 'KBio2_004361', 'KBio2_006929', 'KBio3_002539', 'NINDS_000622', 'HMS1570D14', 'HMS1921B16', 'HMS2097D14', 'HMS3714D14', 'Pharmakon1600-01502001', 'Tox21_111362', 'CCG-40254', 'N-ACETYL-L-LEUCINE [USP-RS]', 'NSC758152', 's3109', 'AKOS000302149', 'AKOS010400978', 'Tox21_111362_1', 'FD20066', 'CDS1_000277', 'IDI1_000622', 'NCGC00016567-01', 'NCGC00016567-02', 'NCGC00016567-03', 'NCGC00016567-05', 'AC-22375', 'HY-59291', 'MS-20482', 'SBI-0051693.P002', 'N-Acetyl-L-leucine, ReagentPlus(R), 99%', 'A0098', 'AB00513952', 'AM20080126', 'CS-0007651', 'NS00014888', 'A-1460', 'C02710', 'EN300-131928', 'M03063', 'AB00052251_03', 'N-Acetyl-L-leucine, Vetec(TM) reagent grade, 98%', 'BRD-K27406233-001-05-1', 'Q63395724', 'Z756438860', 'ACT06842', 'BB 0256992', 'A16391', 'N-Acetyl-L-leucine', 'N-Acetyl-L-leucine', '1188-21-2']	173.105193	0.6218000000000001	negative	mcebio	pluskal_mce_1D3_A13_id
AQHHHDLHHXJYJD-UHFFFAOYSA-N	AQHHHDLHHXJYJD	CC(C)NCC(O)COc1cccc2ccccc12	CC(C)NCC(O)COc1cccc2ccccc12	propranolol	['propranolol', 'Propanolol', '525-66-6', 'beta-Propranolol', 'Betalong', 'Euprovasin', 'Proprasylyt', 'Reducor', 'Propanalol', 'Anapriline', 'Propanix', 'propranololo', 'Corpendol', 'Sawatal', 'dl-propranolol', 'Sumial', 'Inderal', 'Racemic propranolol', 'Propranololum', 'D,L-Propranolol', '(+-)-Propranolol', 'racemic-Propranolol', '.beta.-Propranolol', '1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol', 'CCRIS 3082', '1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol', '1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol', 'Propanolol [INN-Spanish]', 'UNII-9Y8NXQ24VQ', 'Propranololum [INN-Latin]', 'EINECS 208-378-0', 'EINECS 235-867-6', '9Y8NXQ24VQ', 'hemangiol', '1-Isopropylamino-3-(1-naphthyloxy)-2-propanol', 'Bedranol', 'CHEBI:8499', '2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-', '(+/-)-propranolol', '2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-', 'CHEMBL27', '1-Isopropylamino-3-(naphthalen-1-yloxy)-propan-2-ol', 'AY-64043-', 'Betadren', 'DTXSID6023525', '2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, (+-)-', '2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-', 'Inderex', 'Inderol', 'Pranolol', 'Propranolol (INN)', '(1)-1-(Isopropylamino)-3-(naphthyloxy)propan-2-ol', '13013-17-7', '1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol', 'PROPRANOLOL [INN]', '2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (+-)-', 'Inderal hydrochloride', 'Propanolol (INN-Spanish)', 'Propranololum (INN-Latin)', 'Propranololo [DCIT]', '3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol', 'Propranalol', 'Propranolol [INN:BAN]', 'AY 20694', 'b-Propranolol', 'rac-Propanolol', 'Propranolol (TN)', 'Dociton (Salt/Mix)', 'Inderal (Salt/Mix)', 'Obsidan (Salt/Mix)', 'Propanolol,(+/-)', 'PROPRANOLOL, d', 'Avlocardyl (Salt/Mix)', 'beta-Propranolol;Dociton', 'PROPANOLOL(-)', 'PROPRANOLOL [MI]', 'Prestwick0_000952', 'Prestwick1_000952', 'Prestwick2_000952', 'Prestwick3_000952', 'PROPRANOLOL,(+)', 'PROPRANOLOL,(-)', 'Spectrum2_001301', 'Spectrum2_001699', 'Spectrum3_000883', 'Spectrum3_001071', 'Spectrum4_000974', 'Spectrum4_001222', 'Spectrum5_000751', '(.+/-.)-Propranolol', 'PROPRANOLOL [VANDF]', 'SCHEMBL3955', '3-[(methylethyl)amino]-1-naphthyloxypropan-2-ol', 'Lopac0_000896', 'Oprea1_304193', 'BSPBio_000944', 'BSPBio_002682', 'CBDivE_006180', 'GTPL564', 'KBioGR_001347', 'KBioGR_001684', 'KBioGR_002515', 'KBioSS_002523', 'PROPRANOLOL [WHO-DD]', 'DivK1c_000023', 'SPBio_001361', 'SPBio_001658', 'SPBio_003093', '(+)-Propranolol hydrochloride; (R)-(+)-Propranolol hydrochloride', '1-(Isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol', 'BPBio1_001040', 'DTXCID903525', 'ICI 45520 (Salt/Mix)', 'NSC 91523 (Salt/Mix)', 'SCHEMBL12264958', 'BDBM25761', 'HY-B0573B', 'KBio1_000023', 'KBio2_002515', 'KBio2_005083', 'KBio2_007651', 'KBio3_001766', 'KBio3_001902', 'KBio3_002993', 'C07AA05', 'cMAP_000071', 'NINDS_000023', '(A+/-)-Propranolol hydrochloride', '[2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine', 'Bio1_000367', 'Bio1_000856', 'Bio1_001345', 'HMS2090L21', 'HMS3428G03', 'BCP26001', 'BCP31343', 'PDSP1_000767', 'PDSP1_001607', 'PDSP1_001608', 'PDSP2_000755', 'PDSP2_001591', 'PDSP2_001592', 'AKOS000588816', 'AKOS016050338', 'CCG-103643', 'DB00571', 'FE-0204', 'SDCCGSBI-0050871.P004', 'IDI1_000023', 'NCGC00015798-04', 'NCGC00015798-05', 'NCGC00015798-06', 'NCGC00015798-07', 'NCGC00015798-08', 'NCGC00015798-09', 'NCGC00015798-15', 'NCGC00015798-19', 'NCGC00024690-02', 'NCGC00024690-03', 'SBI-0050871.P003', 'AB00053537', 'CS-0069968', 'NS00000196', 'EN300-40731', 'C07407', 'D08443', 'G60902', 'AB00053537-10', 'AB00053537_11', 'AB00053537_12', '1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol', 'L000679', 'Q423364', '1(-alpha-naphthoxy)-3-(iso-propylamino)-2-propanol', '1-(alpha-naphthoxy)-3-(iso-propylamino)-2-propanol', '1-(alpha-naphthoxy)-3-(isopropylamino)-2-propanol', '1-isopropylamino-3-(naphthalen-1-yloxy)propan-2-ol', 'W-109550', '1-(isopropylamino)-3-naphthalen-1-yloxy-propan-2-ol', 'BRD-A10070317-003-06-9', 'BRD-A10070317-003-17-6', '1-((1-Methylethyl)amino)-3-(1-naphthyloxy)-2-propanol', '1-(1-Naphthyloxy)-2-hydroxy-3-(isopropylamino)propane', 'F0001-3681', '1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol', '1H-Pyrrole-2-carboxylic acid, 4-acetyl-5-methyl-3-(trifluoromethyl)-, ethyl ester', '1-(naphthalen-1-yloxy)-3-(propan-2-ylamino)propan-2-ol', 'NSC91523', 'BBL023437', 'STK735510', 'FT-0650563', 'FT-0674088', '318-98-9', 'Propranolol (hydrochloride)', 'Propranolol hydrochloride', 'Propranolol Hcl', 'Avlocardyl', 'Dociton', '3506-09-0', 'Inderalici', 'Anaprilin', 'Caridolol', 'Berkolol', 'Herzbase', 'Indobloc', 'Naprilin', 'Pronovan', 'Pylapron', 'Sloprolol', 'Apsolol', 'Beprane', 'Deralin', 'Ikopal', 'Obsidan', 'Tesnol', 'Kemi', 'Propranolol.HCl', 'Beta Neg', 'InnoPran XL', 'Propranolol chloride', 'NSC-91523', 'Hemangeol', 'Innopran', 'Propanolol hydrochloride', 'ICI 45520', '1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride', 'AY 64043', '1-(Isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol hydrochloride', 'ICI-45520', 'PROPRANOLOL HYDROCHLORIDE (+/-)', 'AY-64043', 'I 2065', '1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride', 'DTXSID3021198', '1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol hydrochloride', '(+/-)-Propranolol hydrochloride', 'F8A3652H1V', 'Indermigran', 'Proprahexal', 'Propranovitan', 'Angilol', 'Arcablock', 'Artensol', 'Biocard', 'Blocaryl', 'Cardinol', 'Corbeta', 'Detensol', 'Dibudinate', 'Dumopranol', 'Efectolol', 'Emforal', 'Farprolol', 'Frekven', 'Hemipralon', 'Kidoral', 'Nelderal', 'Noloten', 'Novopranol', 'Panolol', 'Prandol', 'Propabloc', 'Propadex', 'Propalong', 'Propayerst', 'Prophylux', 'Propral', 'Propranur', 'Rapynogen', 'Sagittol', 'Sawatol', 'Scandrug', 'Sudenol', 'Tensiflex', 'Tiperal', 'Acifol', 'Cinlol', 'Ciplar', 'Elbrol', 'Herzul', 'Oposim', 'Pranix', 'Procor', 'Prosin', 'Nedis', 'Sinal', 'Tonum', '1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol hydrochloride', '318-98-9 (HCL)', 'Half-Inderal', 'Prano-Puren', 'propra vt ct', 'Inderal La', 'Proberta LA', 'Pur-Bloka', '(RS)-1-[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanolhydrochloride', '2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, hydrochloride', '(+/-)-Propranolol-(isopropyl-d7) hydrochloride', 'beta-NEG', '(S)-Propranolol hydrochloride', '1-Isopropylamino-3-(1-naphthoxy)-propan-2-ol-hydrochloride', 'DL-Propranolol hydrochloride', 'DTXCID201198', '1-(1-Naphthyloxy)-2-hydroxy-3-isopropylaminopropane hydrochloride', 'R+C5989educor', '(+-)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride', 'Propraratiopharm', 'Beta-Tablinen', 'Beta-Timelets', 'DL-Anapriline', '(+/-)-1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL HYDROCHLORIDE', '[2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine hydrochloride', '1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol hydrochloride', '2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, hydrochloride', 'CHEBI:8500', 'SMR000059167', 'CCRIS 1105', '1613439-56-7', 'HSDB 3176', 'SR-01000075285', '(R)-Propranolol hydrochloride', 'EINECS 206-268-7', 'MFCD00012558', '(S)-Propranolol (hydrochloride)', 'd,l-Propranolol hydrochloride', 'Servanolol', 'Efektolol', 'Migrastat', 'UNII-F8A3652H1V', 'Propranolol hydrochloride intensol', 'dl-propranolol hcl', 'Relax-B', 'EINECS 222-501-5', 'Inderal (TN)', 'NSC 91523', 'BETACAP', 'MONOPROLOL', 'Innopran XL (TN)', '(R)-(+)-Propanolol hydrochloride', '(R)-Propranolol HCl', 'Propranolol hydrochloride [USAN:USP:JAN]', 'Propranolon hydrochloride', '1-(Isopropylamino)-3-(1-naphthyloxy)propan-2-ol hydrochloride', '1-(Isopropylamino)-3-(alpha-naphthoxy)-2-propanol hydrochloride', 'CAS-318-98-9', 'CHEMBL1671', 'SCHEMBL41688', '(y)-Propranolol hydrochloride', 'MLS000859628', 'MLS001055449', 'MLS001056753', 'MLS002222321', 'MLS002548855', '(?)-Propranolol hydrochloride', 'SPECTRUM1505270', 'Propranolol hydrochloride, 99%', '(2-Hydroxy-3-(naphthyloxy)propyl)isopropylammonium chloride', 'HMS1570P06', 'HMS1571G12', 'HMS1571I04', 'HMS1922P19', 'Pharmakon1600-01505270', 'ACT02695', 'ALBB-023324', 'BCP15350', 'BCP16675', 'EUR-1000', 'HY-B0573', 'KDM-1102', 'RAC-PROPRANOLOL HYDROCHLORIDE', 'Tox21_201886', 'Tox21_302905', 'Tox21_500896', '2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, hydrochloride', 'CCG-39239', 'CCG-39447', 'NCS-91523', 'NSC758950', 's4076', 'PROPRANALOL HYDROCHLORIDE, DL-', 'PROPRANOLOL HYDROCHLORIDE [MI]', '1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol hydrochloride', '2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, hydrochloride, (+-)-', 'AKOS005267141', 'Propranolol hydrochloride (JP17/USP)', '(S)-2-Fmoc-6-Chlorhex-4-ynoic acid', 'KS-1097', 'LP00896', 'NC00687', 'NSC-758950', 'PROPRANOLOL HYDROCHLORIDE [JAN]', '2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, hydrochloride, (+-)-', 'PROPRANOLOL HYDROCHLORIDE [HSDB]', 'PROPRANOLOL HYDROCHLORIDE [USAN]', 'NCGC00024690-04', 'NCGC00091932-01', 'NCGC00094212-01', 'NCGC00094212-02', 'NCGC00094212-03', 'NCGC00094212-04', 'NCGC00094212-05', 'NCGC00256554-01', 'NCGC00259435-01', 'NCGC00261581-01', 'PROPRANOLOL HYDROCHLORIDE [MART.]', 'PROPRANOLOL HYDROCHLORIDE [VANDF]', 'PROPRANOLOL HYDROCHLORIDE [USP-RS]', 'PROPRANOLOL HYDROCHLORIDE [WHO-DD]', 'PROPRANOLOL HYDROCHLORIDE [WHO-IP]', 'DB-018092', 'EU-0100896', 'FT-0603377', 'FT-0635178', 'FT-0636788', 'P0995', 'SW219414-1', 'WLN: L66J BO1YQ1MY1 & 1 & GH', 'EN300-16419', 'BIM-0050871.0001', 'D00483', 'H10708', 'P 0884', 'PROPRANOLOL HYDROCHLORIDE [EP MONOGRAPH]', 'PROPRANOLOL HYDROCHLORIDE [ORANGE BOOK]', 'PROPRANOLOL HYDROCHLORIDE [USP MONOGRAPH]', 'PROPRANOLOLI HYDROCHLORIDUM [WHO-IP LATIN]', '( inverted question mark)-Propranolol hydrochloride', 'Q-201632', 'SR-01000075285-1', 'SR-01000075285-3', 'W-109142', 'Q27108095', 'Z90121066', '(+/-)-Propranolol hydrochloride, >=99% (TLC), powder', '(+/-)-Propranolol, Hydrochloride - CAS 3506-09-0', '(+/-)-Propranolol hydrochloride, analytical reference material', '1-(Isopropylamino)-3-(1-napthyloxy)-2-propanol hydrochloride', 'Propranolol Hydrochloride 1.0 mg/ml in Methanol (as free base)', '(+/-)-[2-Hydroxy-3-(naphthyloxy)propyl]isopropylammonium chloride', '1-(1-Naphthyloxy)-2-hydroxy-3-(isopropylamino)propane hydrochloride', '1-(1-naphthyloxy)-2-hydroxy-3-isopropylaminopropanehydrochloride', '1-(alpha-naphthoxy)-3-(iso-propylamino)-2-propanol hydrochloride', '1-(alpha-naphthoxy)-3-(isopropylamino)-2-propanol hydrochloride', '1-(Isopropylamino)-3-(.alpha.-naphthoxy)-2-propanol hydrochloride', 'Propranolol hydrochloride, European Pharmacopoeia (EP) Reference Standard', '( inverted question mark)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride', '(RS)-1-[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol hydrochloride', 'Propranolol hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Propranolol hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2-PROPANOL, 1-((1-METHYLETHYL)AMINO)-3-(1-NAPHTHALENYLOXY)-, HYDROCHLORIDE, (+/-)-', 'Propranolol hydrochloride for performance test, European Pharmacopoeia (EP) Reference Standard', 'propranolol', 'Propranolol (hydrochloride)', '318-98-9']	259.157229	1.6866699999999994	positive	mcebio	pluskal_mce_1D3_A14_id
QSQFARNGNIZGAW-UHFFFAOYSA-N	QSQFARNGNIZGAW	CS(=O)(=O)OCCOS(C)(=O)=O	CS(=O)(=O)OCCOS(C)(=O)=O	Ethylene dimethanesulfonate	['Ethylene dimethanesulfonate', '4672-49-5', '1,2-Bis(mesyloxy)ethane', 'Ethane dimethanesulphonate', 'DMSE', 'Ethylene bis(methanesulfonate)', '1,2-Ethanediyl dimethanesulfonate', 'Ethylene methanesulfonate', 'Ethylene glycol dimesylate', 'Ethane dimethane sulphonate', 'Dimethylene dimethanesulfonate', 'Ethane 1,2-dimethanesulfonate', 'Ethylene dimethanesulphonate', '1,2-Ethanediol dimethanesulfonate', '1,2-bis(methanesulfonyloxy)ethane', '2-methylsulfonyloxyethyl methanesulfonate', '1,2-Ethanediol, dimethanesulfonate', 'ETHYLENE GLYCOL, DIMETHANESULFONATE', '52410-74-9', 'Methanesulfonic acid, ethylene ester', '2-(methanesulfonyloxy)ethyl methanesulfonate', 'NC 429', 'NSC 10716', '1,2-Ethanediyl methanesulfonate', 'Ethylene-1,2-dimethanesulphonate', 'ethane dimethane sulfonate', 'Ethylene glycol dimethanesulfonate', 'ethylene dimethane sulfonate', '1,2-Ethanediol, bismethanesulfonate', 'EDS', 'POLYETHYLENE GLYCOL 4000 DIMESYLATE', 'EW8V7BJ66Q', '1,2-Ethanediol dimethanesulphonate', 'MFCD00025060', 'NSC-17016', 'ethane dimethanesulfonate', 'NSC 17016', 'UNII-EW8V7BJ66Q', 'BRN 1787642', 'AI3-61167', '1,2-ethanediol, 1,2-dimethanesulfonate', 'CHEMBL170630', 'SCHEMBL1336145', 'DTXSID40196931', '1,2-bis-methanesulfonyloxy-ethane', '1,2-Ethylene bis(methanesulfonate)', 'NSC17016', 'Ethane-1,2-diol dimethanesulphonate', 'AKOS034019861', 'AS-75637', 'SY155250', '2-(methanesulfonyloxy)ethylmethanesulfonate', 'HY-129524', 'CS-0106333', 'ETHYLENE GLYCOL BIS(METHANESULFONATE)', 'EN300-137131', 'F20584', '2-[(Methylsulfonyl)oxy]ethyl methanesulfonate #', 'A905700', 'Methanesulfonic acid 2-methanesulfonyloxy-ethyl ester', 'Q27277396', 'Z1269115552', 'MFCD03100949', 'C4H10O6S2', 'Ethylene dimethanesulfonate', 'Ethylene dimethanesulfonate', '4672-49-5']	217.99188	-1.0611999999999997	missing	mcebio	pluskal_mce_1D3_A14_id
BDCDNTVZSILEOY-UXYNSRGZSA-N	BDCDNTVZSILEOY	O=c1c(OC2OC(CO)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Avicularin	['Avicularin', '572-30-5', 'Avicularoside', 'Fenicularin', 'Quercetin 3-alpha-L-arabinofuranoside', 'TN38NQ38BQ', 'CHEBI:65460', 'Avicularine', 'Guaiaverin', 'Quercetin 3-O-alpha-L-arabinopyranoside', 'quercetin-3-arabinoside', '3-(((2S,3R,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one', 'Quercetin 3-O-alpha-L-arabinoside', '3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one', 'UNII-TN38NQ38BQ', 'SCHEMBL151758', 'Avicularin, analytical standard', 'CHEMBL471282', 'DTXSID60205832', 'quercetin-3-o-alpha-l-arabinoside', 'HY-N0222', 'BDBM50362887', 'LMPK12112167', 'AKOS015897125', 'AC-34226', 'MS-27769', 'CS-0008260', 'NS00097554', 'QUERCETIN 3-O-.ALPHA.-L-ARABINOFURANOSIDE', 'Q-100283', 'Q9163056', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl alpha-L-arabinofuranoside', '3-(.ALPHA.-L-ARABINOFURANOSYLOXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE', '4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'MFCD10566630', 'FT-0602859', 'Avicularin', 'Avicularin', '572-30-5']	434.084911	-2.1204	negative	mcebio	pluskal_mce_1D3_A14_id
QGXBDMJGAMFCBF-LUJOEAJASA-N	QGXBDMJGAMFCBF	CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	EPIANDROSTERONE	['EPIANDROSTERONE', '481-29-8', 'trans-Androsterone', 'Isoandrosterone', 'iso-Androsterone', '3Beta-hydroxy-5alpha-androstan-17-one', 'Androstan-17-one, 3-hydroxy-, (3b,5a)-', '3beta-Hydroxyetioallocholan-17-one', 'epi-andosterone', '5alpha-Androstan-3beta-ol-17-one', 'd-Epiandrosterone', '3-Epiandrosterone', '(3beta,5alpha)-3-hydroxyandrostan-17-one', 'MLS001304190', 'CHEMBL272195', '3beta-Hydroxy-androstan-17-one', 'CHEBI:541975', 'Androsterone, epi-', 'NSC 93996', '8TR252Z538', '3b-Androsterone', 'epi-Androsterone', 'Androsterone, trans-', 'SMR000718744', '3.beta.-Hydroxy-5.alpha.-androstan-17-one', 'Androsterone, (3beta)-', 'NSC-93996', 'EpiA', 'UNII-8TR252Z538', 'AOX', 'Prestwick_699', 'EINECS 207-563-3', '3|A-androsterone;EpiA', 'ST072176', '3-beta-Hydroxy-5-alpha-androstan-17-one', 'Prestwick0_000440', 'Prestwick1_000440', 'Prestwick2_000440', 'Prestwick3_000440', 'EC 207-563-3', 'EPIANDROSTERONE [MI]', 'BSPBio_000460', 'MLS000563092', 'MLS001333976', 'MLS001333977', 'MLS002153812', 'SCHEMBL295167', 'SPBio_002399', 'BPBio1_000506', 'DTXSID20289698', 'HMS1569G22', 'HMS2096G22', 'HMS2235I04', 'HMS3713G22', 'HMS3884L18', 'Epiandrosterone (3|A-androsterone)', 'HY-I0352', 'BBL030012', 'BDBM50236240', 'LMST02020023', 'MFCD00064134', 's2832', 'STK801866', 'AKOS001582886', 'CCG-220440', 'CS-5183', 'NCGC00142619-02', 'NCGC00142619-04', '(1S,2S,5S,7S,11S,15S,10R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11, 15>]heptadecan-14-one', '(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one', 'AC-16141', 'AS-13045', 'Epiandrosterone (1mg/mL in Acetonitrile)', '5alpha-Androstan-17-one, 3beta-hydroxy-', '(3beta, 5alpha)-androstan-3-ol- 17-one', 'E0374', 'NS00067046', 'NS00124666', 'Epiandrosterone 100 microg/mL in Acetonitrile', 'C07635', 'D95819', '3-Androsterone;trans-Androsterone;iso-Androsterone', 'A827476', 'Androstan-17-one, 3-hydroxy-, (3beta,5alpha)-', 'SR-01000837513', 'Q5382412', 'SR-01000837513-2', 'W-106055', '(3S,5S,8R,10S,13S)-3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-one', '(3S,5S,8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one', 'ACT02601', '3β-Androsterone; trans-Androsterone; iso-Androsterone', 'EPIANDROSTERONE', 'Epiandrosterone', '481-29-8']	290.22458	3.959100000000003	missing	mcebio	pluskal_mce_1D3_A14_id
ZKMNUMMKYBVTFN-HNNXBMFYSA-N	ZKMNUMMKYBVTFN	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Ropivacaine	"['Ropivacaine', '84057-95-4', '(S)-Ropivacaine', 'Ropivacainum', 'Ropivacaina', 'Naropin', 'Ropivacaine [INN]', 'Ropivicaine', 'Noropine', 'Narop', 'Ropivacaina [Spanish]', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacainum [INN-Latin]', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacaina [INN-Spanish]', 'Ropivacaine base', 'UNII-7IO5LYA57N', '7IO5LYA57N', 'CHEBI:8890', 'TLC590', ""(-)-1-Propyl-2',6'-pipecoloxylidide"", 'TLC-590', ""1-propyl-2',6'-pipecoloxylidide"", '(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide', 'L-N-n-propylpipecolic acid-2,6-xylidide', 'LEA 103', ""(S)-(-)-1-propyl-2',6'-pipecoloxylidide"", 'DTXSID4040187', '(2S)-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine (INN)', 'MFCD00864425', ""(-)-1-Propyl-2',6'-dimethyl-2-piperidylcarboxyanilid"", 'LEA-103', 'S-Ropivacaine', 'Ropivacainum (INN-Latin)', 'Ropivacaina (INN-Spanish)', 'ROPIVACAINE (USP-RS)', 'ROPIVACAINE [USP-RS]', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE"", ""(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", 'LEA-103 HCl', '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE', 'Naropin (TN)', 'NCGC00164597-01', 'Ropivacaine [INN:BAN]', 'CHEBI:60802', 'N-n-propylpipecolic acid-2,6-xylidide', ""1 Propyl 2',6' pipecoloxylidide"", 'AL-381', 'ROPIVACAINE [MI]', ""1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2S)-', 'ROPIVACAINE [VANDF]', 'SCHEMBL33292', 'ROPIVACAINE [WHO-DD]', 'BIDD:GT0203', 'Narop; Noropine; LEA-103', 'GTPL7602', 'CHEMBL1077896', 'DTXCID2020187', 'N01BB09', 'ZKMNUMMKYBVTFN-HNNXBMFYSA-N', 'HY-B0563', 's5504', 'AKOS017343283', 'CCG-267197', 'DB00296', 'AS-35173', 'CS-0009514', 'NS00001426', 'R0251', 'C07532', 'D08490', 'AB00698466-07', 'AB00698466_10', 'EN300-7436767', 'A840710', 'Q279504', 'Q-201677', 'Z2235811359', '(s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine hydrochloride', '98717-15-8', 'BBL102321', 'STL556120', '132112-35-7', 'Ropivacaine (hydrochloride monohydrate)', 'ROPIVACAINE HYDROCHLORIDE MONOHYDRATE', 'Ropivacaine hydrochloride hydrate', 'ROPIVACAINE HCL MONOHYDRATE', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, hydrochloride, hydrate (1:1:1), (2S)-', 'V910P86109', 'Ropivacaine hydrochloride (USP)', 'Ropivacaine hydrochloride [USP]', 'Anapaine', ""(S)-(-)-1-propyl-2',6'-pipecoloxylidine hydrochloride monohydrate"", 'MFCD00946578', 'Ropivacaine hydrochloride hydrate (JAN)', '(S)-(-)-1-propylpiperidine-2-carboxylic acid (2,6-dimethylphenyl)amide hydrochloride monohydrate', '(S)-ropivacaine hydrochloride hydrate', 'ROPIVACAINE HYDROCHLORIDE HYDRATE [JAN]', 'Naropina', 'UNII-V910P86109', 'Anapeine (TN)', 'Ropivacaine HCl.H2O', 'Ropivacaine impurity G', 'Ropivacainehydrochloridehydrate', 'SCHEMBL510838', 'HY-B0563A', 'DTXSID80927544', 'ETI-211', 'PRF-108', 'AL-281', 'AKOS015950974', 'AC-2101', 'ROPIVACAINE HYDROCHLORIDE [VANDF]', 'F-93', 'D04048', 'ROPIVACAINE HYDROCHLORIDE [ORANGE BOOK]', 'ROPIVACAINE HYDROCHLORIDE [USP MONOGRAPH]', 'ROPIVACAINE HYDROCHLORIDE MONOHYDRATE [MI]', 'Q-100126', 'Q27116333', 'ROPIVACAINE HYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'Ropivacaine hydrochloride monohydrate, >=98% (HPLC)', 'ROPIVACAINE HYDROCHLORIDE MONOHYDRATE [EP IMPURITY]', 'ROPIVACAINE HYDROCHLORIDE MONOHYDRATE [EP MONOGRAPH]', 'ROPIVACAINE HYDROCHLORIDE MONOHYDRATE [ORANGE BOOK]', '(S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride hydrate', 'Ropivacaine hydrochloride monohydrate, European Pharmacopoeia (EP) Reference Standard', 'Ropivacaine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride monohydrate Naropin hydrochloride monohydrate', 'N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboximidic acid--hydrogen chloride--water (1/1/1)', 'Ropivacaine', 'Ropivacaine (hydrochloride monohydrate)', '132112-35-7']"	274.204513	3.0164100000000014	positive	mcebio	pluskal_mce_1D3_A14_id
VANSZAOQCMTTPB-UHFFFAOYSA-N	VANSZAOQCMTTPB	COc1c(O)c2c3c(c4c(OC)cc(=O)c5c4c4c(c(OC)c5O)C(C(C)=O)C(C)(O)Cc1c43)c(OC)cc2=O	COc1c(O)c2c3c(c4c(OC)cc(=O)c5c4c4c(c(OC)c5O)C(C(C)=O)C(C)(O)Cc1c43)c(OC)cc2=O	hypocrellin a	['hypocrellin a', '77029-83-5', 'Isohypocrelline', 'NSC635470', '12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione', 'CHEMBL4174675', 'SCHEMBL13478188', 'SCHEMBL14600287', 'CHEBI:206195', 'HY-N2575', 'AKOS040758769', 'NSC-635470', 'AS-83271', 'CS-0022912', 'E0010', 'acetyl-trihydroxy-tetramethoxy-methyl-[?]dione', '(12R,13S)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.0^{2,11.0^{3,8.0^{4,22.0^{18,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione', '1-Acetyl-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-2,3-dihydro-1H-cyclohepta[ghi]perylene-5,12-dione', '11-Acetyl-3,8,12-trihydroxy-1,5,6,10-tetramethoxy-12-methyl-12,13-dihydro-2H-cyclohepta[ghi]perylene-2,9(11H)-dione', '14-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.0(2),(1)(1).0(3),?.0?,(2)(2).0(1)?,(2)(3)]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaene-7,19-dione', 'Hypocrellin', 'Isohypocrelin', 'FT-0777753', '154099-01-1', 'hypocrellin a', 'Hypocrellin A', '77029-83-5']	546.152597	0.5229199999999996	both	mcebio	pluskal_mce_1D3_A14_id
CYBWUNOAQPMRBA-NDTOZIJESA-N	CYBWUNOAQPMRBA	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(CO)(CO)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O	Platycodin D	['Platycodin D', '58479-68-8', 'PlatycodinD', 'CWJ06TA2GI', 'CHEBI:70436', 'Platycodin-D', 'UNII-CWJ06TA2GI', 'PLATYCODIN D [INCI]', 'CHEMBL1641859', 'SCHEMBL23500390', 'SINGLEEX PLATYCODIN D 98', 'DTXSID901021773', 'HMS3887G11', 'HY-N1411', 'MFCD09952590', 's9304', 'AKOS037514784', 'CCG-270661', '1ST14996', 'AC-34319', 'BS-14123', 'CS-0016836', 'NS00120886', 'C17410', 'Q-100670', 'Q15425261', 'Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-D-apio-beta-D-furanosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-L-arabinopyranosyl ester, (2beta,3beta,16alpha)-', 'Platycodin D', 'Platycodin D', '58479-68-8']	1224.577512	-5.37819999999999	both	mcebio	pluskal_mce_1D3_A14_id
KWCCUYSXAYTNKA-UHFFFAOYSA-N	KWCCUYSXAYTNKA	COc1cc(C(=O)O)cc(O)c1O	COc1cc(C(=O)O)cc(O)c1O	3,4-dihydroxy-5-methoxybenzoic acid	['3,4-dihydroxy-5-methoxybenzoic acid', '3934-84-7', '3-O-Methylgallic acid', '3,4-Dihydroxy-5-methoxy-benzoic acid', '5-hydroxyvanillic acid', '4,5-Dihydroxy-m-anisic acid', 'gallic acid 3-methyl ether', '3,4-Dihydroxy-5-methoxy-benzoicacid', 'MFCD00016518', 'Benzoic acid, 3,4-dihydroxy-5-methoxy-', '8JA4OZ7166', '3-methoxy-4,5-dihydroxybenzoic acid', '4,5-dihydroxy-3-methoxybenzoic acid', '3-Methoxy-4,5-Bis(Oxidanyl)benzoic Acid', 'UNII-8JA4OZ7166', '3-methylgallic acid', 'EINECS 223-512-8', 'methylgallic acid,3-o-', 'SCHEMBL975675', 'CHEBI:28647', 'DTXSID10192561', 'AMY19495', 'HY-N2009', 'AKOS005256836', 'AC-6626', 'DS-4064', 'PROTOCATECHUIC ACID, 5-METHOXY-', 'PD158077', 'SY101288', 'DB-069798', 'A6590', 'CS-0018329', 'NS00030568', 'C05616', '3,4-Dihydroxy-5-methoxybenzoic acid, AldrichCPR', 'Q27103809', '7WR', 'FT-0698372', '3,4-DIHYDROXY-5-METHOXY BENZOIC ACID', '3,4-dihydroxy-5-methoxybenzoic acid', '3-O-Methylgallic acid', '3934-84-7']	184.037173	-0.6373400000000002	missing	mcebio	pluskal_mce_1D3_A14_id
HLFSDGLLUJUHTE-UHFFFAOYSA-N	HLFSDGLLUJUHTE	c1ccc(C2CN3CCSC3=N2)cc1	c1ccc(C2CN3CCSC3=N2)cc1	TETRAMISOLE	['TETRAMISOLE', '5036-02-2', 'tetramizole', '6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole', 'Ascaverm', 'Levamisole dl-form', 'Tetramisol', 'C8M7RFE4NO', '6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', 'dl-Tetramisol', 'Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-', 'CHEBI:77278', 'Phenyl imidothiazole', 'Tetramisole (INN)', 'NSC-102063', 'TETRAMISOLE [INN]', 'L-Tetramisole; Lepuron; Levamisol; Levamisole', 'R-8299', 'dl-Tetramisole', '6-Phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)thiazole', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-', 'MFCD00792481', 'Levamisol 100 microg/mL in Acetonitrile', 'Ascaverm (TN)', 'Tetramisole [INN:BAN]', 'Prestwick0_000545', 'Prestwick1_000545', 'Prestwick2_000545', 'Prestwick3_000182', 'Prestwick3_000545', 'UNII-C8M7RFE4NO', 'Tetramisol [INN-Spanish]', 'Tetramisolum [INN-Latin]', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole', 'Lopac0_001194', 'BSPBio_000103', 'BSPBio_000589', 'TETRAMISOLE [WHO-DD]', 'MLS006011861', 'SCHEMBL167819', 'SPBio_002510', 'BPBio1_000115', 'BPBio1_000649', 'CHEMBL277775', 'Tetramisole [veterinary] (TN)', 'LEVAMISOLE DL-FORM [MI]', 'DTXSID20860143', 'HMS1674C22', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (+-)-', 'EINECS 225-729-3', 'EINECS 229-667-8', 'ICI 50627', 'NSC614927', 'Tetramisole, Tetramisole Hydrochloride', 'AKOS000605651', 'AKOS022087568', 'AKOS022142451', 'CCG-205268', 'NSC 102063', 'NSC-614927', 'SB67394', 'SDCCGSBI-0051161.P003', 'NCGC00015620-03', 'NCGC00015620-04', 'NCGC00015620-14', 'NCGC00015620-17', 'NCGC00162225-01', 'NCGC00162363-01', 'AC-11604', 'SMR001550472', 'SY107591', 'SBI-0051161.P002', 'NS00081384', 'D08576', 'BRD-A46393198-003-04-2', 'BRD-A46393198-003-10-9', 'Q27146858', '2,3,5,6-tetrahydro-6-phenylimidazo-[2,1-b]-thiazole', '6-phenyl-2,3,5,6-tetrahydro imidazo [2,1-b]thiazole', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazol[2,1-b]thiazole', '(+/-)-2,3,5,6-TETRAHYDRO-6-PHENYLIMIDAZO(2,1-B)THIAZOLE', '6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole-, (S)-', '6649-23-6', '(S)-(-)-Levamisole', 'Levovermax', 'Totalon', 'Vermisol 150', 'L-2,3,5,6-Tetrahyro-6-phenylimidazo(2,1-b)thiazole', '(-)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '(S)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole', 'STL019093', 'SDZ-44-549', 'DB-071180', 'FT-0605226', 'FT-0709104', '5086-74-8', 'Tetramisole (hydrochloride)', 'Tetramisole hydrochloride', 'Anthelvet', 'Tetramisole HCl', 'Citarin', 'Concurat', 'Ascarotrat', 'Nilverom', 'Ripercol', 'Nilverm', 'Pig Wormer', 'Solaskil hydrochloride', 'McN-JR-8299-11', 'McN JR 8299', 'R 8299', '6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole hydrochloride', 'Tetramisole hydrochloride [USAN]', '6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole hydrochloride', 'DL-Tetramisole hydrochloride', 'Spartakon', 'Ashitetra; Duxamintic', 'NSC-170985', '0NDK265MCV', 'Tetramisole hydrochloride, dl-', 'CHEBI:9496', 'Levamisole dl-form hydrochloride', 'Orovermol', '4641-34-3', 'Citarin (VAN)', 'Tetramisole hydrochloride (USAN)', 'Bayer 9051', '6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole;hydrochloride', 'NSC 170985', 'McN-JR-8299', 'SR-01000076148', 'EINECS 225-799-5', 'UNII-0NDK265MCV', 'Ripereol', '(+/-)-Tetramisole hydrochloride;DL-Tetramisole hydrochloride;R-829', 'NCGC00094446-03', 'Prestwick_854', 'Ergamisol hydrochloride', 'Tetramisol hydrochloride', '(.+-.)-Anthelvet', 'DL-6-Phenyl-2,3,5,6-tetrahydroimidazole(2,1-b)thiazole-hydrochloride', '(+-)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole monohydrochloride', 'dl tetramisole hydrochloride', 'McNJR8299', 'SCHEMBL44230', 'BMK1-H7', 'Imidazo[2, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride', 'MLS000028416', 'CHEMBL554891', '(+-)-Tetramisole hydrochloride', '(.+-.)-Tetramisole hydrochloride', 'DTXSID101017245', 'HMS1569N11', 'Pharmakon1600-01503245', 'Pharmakon1600-01505679', 'AMY40516', 'HY-B1194', 'Tox21_501194', 'MFCD00005536', 'NSC170985', 'NSC215179', 'NSC758437', 'NSC759175', 's4094', 'AKOS015900432', 'CCG-213508', 'CCG-220545', 'CCG-222498', 'CS-4801', 'HS-0026', 'LP01194', 'METHYL4-METHOXY-3-NITROBENZOATE', 'NSC-215179', 'NSC-758437', 'NSC-759175', 'SB18744', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride, (+-)-', 'NCGC00094446-01', 'NCGC00094446-02', 'NCGC00094446-04', 'NCGC00094446-05', 'NCGC00261879-01', 'TETRAMISOLE HYDROCHLORIDE [MART.]', 'AC-22590', 'RP 16535', 'SMR000058395', 'TETRAMISOLE HYDROCHLORIDE [WHO-DD]', 'DB-043639', 'EU-0101194', 'FT-0625516', 'FT-0659999', 'FT-0670770', 'LEVAMISOLE DL-FORM HYDROCHLORIDE [MI]', 'R-829', 'T3663', 'WLN: T55 AN DN FS DUTJ CR &GH -R', 'D06091', 'D70698', 'EN300-296086', 'T 1512', 'Tetramisole hydrochloride, phosphatase inhibitor', '5086-74-8, 5036-02-2(free base)', 'A828325', 'SR-01000076148-1', 'SR-01000076148-5', 'W-105926', 'Q27108410', '( inverted exclamation markA)-Tetramisole hydrochloride', '2,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole hydrochloride', 'Tetramisole hydrochloride, VETRANAL(TM), analytical standard', '()-Tetramisole hydrochloride;DL-Tetramisole hydrochloride;R-829', '6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazolehydrochloride', '6-phenyl-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole hydrochloride', 'DL-6-Phenyl-2,5,6-tetrahydroimidazole[2,1-b]thiazole-hydrochloride', '(+/-)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole hydrochloride', '(.+-.)-2,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole monohydrochloride', 'Imidazo[2, 2,3,5,6-tetrahydro-6-phenyl-, monohydrochloride, (.+-.)-', '( inverted exclamation markA)-Tetramisole hydrochloride;DL-Tetramisole hydrochloride;R-8299', '( inverted question mark)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole hydrochloride', '(+/-)-2,3,5,6-TETRAHYDRO-6-PHENYLIMIDAZO(2,1-B)THIAZOLE MONOHYDROCHLORIDE', 'IMIDAZO(2,1-B)THIAZOLE, 2,3,5,6-TETRAHYDRO-6-PHENYL-, MONOHYDROCHLORIDE, (+/-)-', 'Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-, hydrochloride (1:1)', '(±)-Tetramisole hydrochloride; DL-Tetramisole hydrochloride; R-829', 'TETRAMISOLE', 'Tetramisole (hydrochloride)', '5086-74-8']	204.072119	2.09139	positive	mcebio	pluskal_mce_1D3_A14_id
DXBHDBLZPXQALN-WCTZXXKLSA-N	DXBHDBLZPXQALN	COC1OC(CO)C2OC(C)(C)OC12	CO[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12	4099-85-8	['4099-85-8', 'Methyl 2,3-O-isopropylidene-beta-D-ribofuranoside', '((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol', 'Methyl-2,3-O-isopropylidene-beta-D-ribofuranoside', 'Methyl 2,3-O-Isopropylidene-|A-D-ribofuranoside', 'b-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-', '[(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol', 'Methyl 2,3-O-Isopropylidene-b-D-ribofuranoside', '[(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol', 'MFCD00270040', 'EINECS 223-865-8', 'NSC 85191', 'SCHEMBL811995', 'DXBHDBLZPXQALN-WCTZXXKLSA-N', 'AMY15680', 'BCP14998', 'AKOS016002274', 'DS-2287', 'PD156902', 'HY-113949', 'CS-0064755', 'NS00047436', 'EN300-6736688', 'A825381', 'W-202687', 'Methyl 2,3-O-Isopropylidene- beta -D-ribofuranoside', 'b-D-Ribofuranoside, methyl2,3-O-(1-methylethylidene)-', 'methyl 2,3-O-(1-methylethylidene)-beta-D-ribofuranoside', '((3aR pound not4R pound not6R pound not6aR)-6-Methoxy-2 pound not2-dimethyltetrahydrofuro[3 pound not4-d][1 pound not3]dioxol-4-yl)methanol', '[(3AR,4R,6R,6AR)-6-METHOXY-2,2-DIMETHYL-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-4-YL]METHANOL', 'methyl 2,3-o-isopropylidene--d-ribofuranoside', 'Methyl 2-O,3-O-isopropylidene-beta-D-ribofuranoside', 'Methyl 2,3-O-Isopropylidene-β-D-ribofuranoside', '4099-85-8', 'Methyl 2,3-O-Isopropylidene-β-D-ribofuranoside', '4099-85-8']	204.099774	-0.1299000000000005	missing	mcebio	pluskal_mce_1D3_A14_id
FELGMEQIXOGIFQ-UHFFFAOYSA-N	FELGMEQIXOGIFQ	Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C	Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C	ondansetron	['ondansetron', '99614-02-5', 'Zofran', 'Zofran ODT', 'Zudan', '9-Methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-2,3-dihydro-1H-carbazol-4(9H)-one', 'Zuplenz', '116002-70-1', 'Ondansetron Injection', 'GR 38032X', '9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one', 'GR 38032', 'UNII-4AF302ESOS', '4AF302ESOS', 'BRN 3622981', 'DTXSID8023393', 'A04AA01', 'EUR-1025', '9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one', 'NSC-757870', 'Ondansetron [USP:INN:BAN]', '1,2,3,9-Tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-4H-carbazol-4-one', 'CHEBI:7773', 'DTXCID803393', 'HSDB 8304', 'NSC 757870', 'NCGC00179341-02', 'GR-38032F/GR-38032', 'Odansetron [common misspelling of ondansetron]', '1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one', '9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one', '9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one', 'ONDANSETRON (MART.)', 'ONDANSETRON [MART.]', 'ONDANSETRON (USP-RS)', 'ONDANSETRON [USP-RS]', 'Ondansetron (USP:INN:BAN)', 'GR 38032 (hydrochloride);SN 307 (hydrochloride)', 'ondansetron (Zofran)', 'Ondansetron, (+,-)-Isomer', 'ONDANSETRON (USP MONOGRAPH)', 'ONDANSETRON [USP MONOGRAPH]', '(+/-)-2,3-DIHYDRO-9-METHYL-3-((2-METHYLIMIDAZOL-1-YL)METHYL)CARBAZOL-4(1H)-ONE', 'CAS-99614-02-5', 'Zofran ODT (TN)', 'Odansetron (common misspelling of ondansetron)', 'GR-C507/75', 'DESMETHYLONDANSETRON', 'ondansetronum', 'ondasetron', 'Ondansetron (JAN/USP/INN)', 'OndansetronODT', 'SR-01000763250', 'CHEMBL46', 'ONDANSETRON [MI]', 'Prestwick0_001058', 'Prestwick1_001058', 'Prestwick2_001058', 'Prestwick3_001058', 'ONDANSETRON [INN]', 'ONDANSETRON [JAN]', 'ONDANSETRON [VANDF]', 'SCHEMBL4542', 'TimTec1_001750', '(RS)-1,2,3,9-Tetrahydro-9-methyl-3-(2-methylimidazol-1-ylmethyl)carbazol-4-one', '4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-', 'Oprea1_435466', 'Oprea1_852372', 'BSPBio_001016', 'CBDivE_008994', 'ONDANSETRON [WHO-DD]', 'MLS006011928', 'SPBio_002938', 'BPBio1_001118', 'GTPL2290', 'BDBM85330', 'HY-B0002B', 'ONDANSETRON [ORANGE BOOK]', '(3S)-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one', 'HMS2090H16', 'HMS3259H08', 'HMS3371E18', 'BCP28911', 'Tox21_113048', 'CAS_68647', 'MFCD00833882', 'NSC_68647', 'NSC791005', 's1996', 'AKOS000599484', 'AKOS016340526', 'Tox21_113048_1', 'BCP9001025', 'DB00904', 'GR38032', 'KS-5227', 'NC00706', 'NSC-791005', '1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H- carbazol-4-one', 'NCGC00179341-04', 'NCGC00179341-07', 'NCGC00179341-12', 'AC-28927', 'GR-38032', 'NCI60_022780', 'SMR001307702', 'Ondansetron(base and/or unspecified salts)', 'GR 38032F;GR-C507/75', 'AB00373674', 'NS00010141', 'C07325', 'D00456', 'EN300-117273', 'AB00373674-15', 'AB00373674-17', 'AB00373674_18', 'AB00373674_19', 'L000456', 'Q410011', 'SR-01000763250-4', 'BRD-A19736161-001-01-8', 'BRD-A19736161-003-03-0', 'Z1501485364', '2,3-Dihydro-9-methyl-3-((2-methylimidazol-1-yl)methyl)carbazol-4(1H)-one', '1,2,3,4-Tetrahydro-9-methyl-3-(2-methyl-1H-imidazol-1-ylmethyl)carbazole-4-one', '1,2,3,9,-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one', '1,2,3,9-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1yl)methyl]-4H-carbazol-4-one', '1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazole-1 -yl)methyl]-4H-carbazol-4-one', '1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazole-1-yl)methyl]-4H-carbazol-4-one', '4H-Carbazol-4-one,?1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-', '9-Methyl-3- (2-methyl-imidazol-1ylmethyl)-1,2,3,9-tetrahydro-carbazol-4-one', '9-Methyl-3-[(2-methyl-1H-imidazolyl)methyl]-1,2,3,9-tetrahydro-4H-carbazole-4-one', '9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one', '4H-CARBAZOL-4-ONE, 1,2,3,9-TETRAHYDRO-9-METHYL-3-((2-METHYL-1H-IMIDAZOL-1-YL)METHYL)- (+/-)-', '4H-CARBAZOL-4-ONE, 1,2,3,9-TETRAHYDRO-9-METHYL-3-((2-METHYL-1H-IMIDAZOL-1-YL)METHYL)-(+/-)-', '99614-01-4', '9-Methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one hydrochloride dihydrate', 'ACT02589', 'STK370548', '1,2,3,4-Tetrahydro-9-methyl-3-(2-methyl-1H-imidazol-1-ylmethyl)carbazol-4-one', 'FT-0631004', 'GR 38032; SN 307', 'ondansetron', 'Ondansetron', '99614-02-5']	293.152812	2.5359700000000007	positive	mcebio	pluskal_mce_1D3_A15_id
LSQZJLSUYDQPKJ-UHFFFAOYSA-N	LSQZJLSUYDQPKJ	CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O	CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O	Moxacin	['Moxacin', 'Amoxicillin-13C2,15N(MixtureofDiastereomers)', 'Amoxicillin (trihydrate)', 'Amoxycillin (trihydrate)', '6-{[amino(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'SCHEMBL226659', 'DTXSID50860378', 'HMS3372L05', 'STL140785', 'AKOS005715796', '.alpha.-Amino-p-hydroxybenzylpenicillin', 'AC-15069', 'DB-015558', 'D-(.alpha.-Amino-p-hydroxybenzyl)penicillin', 'NS00008883', 'D-(-)-.alpha.-Amino-p-hydroxybenzylpenicillin', 'EN300-296143', 'D-(-)-.alpha.-Amino-p-hydroxybenzyl penicillin', 'WLN: T45 ANV ESTJ CMVYZR DQ& F1 F1 GVQ', '6-[D-(-)-p-Hydroxy-.alpha.-aminobenzyl]penicillin', '6-(p-Hydroxy-.alpha.-aminophenylacetamido)penicillanic acid', '6[D(-).alpha.-Amino-p-hydroxyphenylacetamido]penicillanic acid', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3-dimethyl-7-oxo- [2S[2.alpha.,5.alpha.,6.beta.(S*)]]', '6-(2-amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '6-[2-Amino(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6-[2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6-[D-(-)-2-Amino-2-(p-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Histocillin', 'Amoclen', 'Flemoxin', 'Unicillin', 'NSC277174', 'Amoxicillin Impurity B', 'D-2-Amino-2-(4-hydroxyphenyl)acetamidopenicillanic acid', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'MFCD00126985', 'FT-0602856', '3,3-Dimethyl-6-(alpha-oxo-beta-amino-4-hydroxyphenethylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6-{[Amino(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (3H2O)', '61336-70-7', 'Moxacin', 'Amoxicillin (trihydrate)', '61336-70-7']	365.104542	-0.4934199999999989	positive	mcebio	pluskal_mce_1D3_A15_id
HDXIQHTUNGFJIC-FOAHKCLGSA-N	HDXIQHTUNGFJIC	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Prosapogenin A	"['Prosapogenin A', '19057-67-1', 'Progenin III', 'Saponin Ta', '220IAS5QO7', ""Ophiopogonin C'"", ""Prosapogenin D'1"", 'Lilioglycoside D', 'Paris saponin V', '(25R)-3beta-(2-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyloxy)spirosta-5-ene', ""(2S,3R,4R,5R,6S)-2-(((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4S,5'R,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-yl)oxy)tetrahydro-2H-pyran-3-yl)oxy)-6-methyltetrahydro-2H-pyran-3,4,5-triol"", ""(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", 'PARIS V', '17-DEOXYPARIS VI', 'UNII-220IAS5QO7', 'CHEMBL395415', 'DTXSID90940623', 'CHEBI:196988', 'HDXIQHTUNGFJIC-FOAHKCLGSA-N', 'HY-N6940', 'MFCD16294846', 'AKOS030530339', 'beta-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-', 'MS-31243', 'CS-0027934', 'DIOSGENIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-(1->2)-.BETA.-D-GLUCOPYRANOSIDE', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-SPIROST-5-EN-3-YL 2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-', '(25R)-3ss-(2-O-A-L-Rhamnopyranosyl-ss-D-Glucopyranosyloxy)Spirosta-5-Ene', 'Prosapogenin A', 'Prosapogenin A', '19057-67-1']"	722.424127	2.3899000000000026	negative	mcebio	pluskal_mce_1D3_A15_id
COATXBHZYVUJQP-UHFFFAOYSA-N	COATXBHZYVUJQP	CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O	CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O	RIPGBM	['RIPGBM', '355406-76-7', 'GNF-Pf-1644', 'N-[3-(benzylamino)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]-N-(4-fluorobenzyl)acetamide', 'N-[3-(benzylamino)-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide', 'N-[1,4-dihydro-1,4-dioxo-3-[(phenylmethyl)amino]-2-naphthalenyl]-N-[(4-fluorophenyl)methyl]-acetamide', 'N-(3-(Benzylamino)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-N-(4-fluorobenzyl)acetamide', 'N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide', 'N-(3-(Benzylamino)-1,4-dioxo-1,4-dihydronaphthalen-2- yl)-N-(4-fluorobenzyl)acetamide', 'MLS000541614', 'CHEMBL600734', 'yl)-N-(4-fluorobenzyl)acetamide', 'HMS2338K22', 'AKOS005107897', 'MS-2584', 'SMR000126471', 'HY-122910', 'CS-0090388', 'G13322', 'SR-01000308575', 'SR-01000308575-1', 'N-(3-(Benzylamino)-1,4-dioxo-1,4-dihydronaphthalen-2-', 'RIPGBM', 'RIPGBM', '355406-76-7']	428.153621	4.035960000000003	positive	mcebio	pluskal_mce_1D3_A15_id
HUJXHFRXWWGYQH-UHFFFAOYSA-O	HUJXHFRXWWGYQH	COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O	COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O	SCHEMBL424527	['SCHEMBL424527', 'FT-0775500', '[2-(3,5-Dimethoxy-4-hydroxycinnamoyloxy)ethyl]trimethylaminium', '7431-77-8', 'Sinapine (thiocyanate)', 'SCHEMBL9334027', 'HY-N0450', 'CS-5884', 'SCHEMBL424527', 'Sinapine (thiocyanate)', '7431-77-8']	310.164899	0.2300600000000002	positive	mcebio	pluskal_mce_1D3_A15_id
HCAJQHYUCKICQH-VPENINKCSA-N	HCAJQHYUCKICQH	Nc1nc(=O)c2c([nH]1)n(C1CC(O)C(CO)O1)c(=O)[nH]2	Nc1nc(=O)c2c([nH]1)n([C@H]1C[C@H](O)[C@@H](CO)O1)c(=O)[nH]2	88847-89-6	"['88847-89-6', ""8-Hydroxy-2'-deoxyguanosine"", '8-Oxo-dG', ""8-Oxo-2'-deoxyguanosine"", '8-Hydroxydeoxyguanosine', ""8-Oxo-7,8-dihydro-2'-deoxyguanosine"", '8-OHdG', '8-Oxo-7-hydrodeoxyguanosine', ""8-Oxo-2'-deoxyguanine"", ""2'-deoxy-8-oxoguanosine"", ""Guanosine, 2'-deoxy-7,8-dihydro-8-oxo-"", '2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3H-purine-6,8(7H,9H)-dione', '8-Oxo-deoxyguanosine', ""7,8-Dihydro-2'-deoxy-8-oxoguanosine"", '8-hydroxy-deoxyguanosine', '8-Oxodeoxyguanosine', 'CHEBI:40304', ""8-oxo-2'-dG"", '8-hydroxy-2-deoxyguanosine', '4RGB38T3IB', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6,8-dione', 'CID 5287560', '8HG', '8-oxodG', '8-oxo-7,8-dihydrodeoxyguanosine', ""7,8-dihydro-8-oxo-2'-deoxyguanosine"", ""2'-deoxy-8-hydroxyguanosine"", 'CCRIS 8239', '7,8-Dihydro-8-oxodeoxyguanosine', 'oh8dG', '8 Oxo dG', '8-Hydroxydesoxyguanosin', '2a5b', '8-hydroxydeoxy-guanosine', '8 OHdG', ""Guanosine, 7,8-dihydro-2'-deoxy-8-oxo-"", 'Epitope ID:151526', 'UNII-4RGB38T3IB', ""8-hydroxy-2'deoxyguanosine"", 'Discontinued See O850250', 'SCHEMBL114652', 'CHEMBL1230628', 'DTXSID60904338', 'HMS3649O10', 'MFCD03788705', 'CS-W012256', 'DB02502', 'HY-W011540', 'AC-32342', 'AS-74648', 'A848840', 'Q270154', 'SR-01000946628', 'SR-01000946628-1', ""8-Hydroxy-2''-Deoxyguanosine; 8-Hydroxydeoxyguanosine"", '2-Amino-9-(2-deoxyribofuranosyl)-3,7-dihydropurine-6,8-dione', '2-amino-8-hydroxy-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', '2-amino-8-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one', '2-amino-8-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-3H-purine-6,8-dione', '8-Hydroxydeoxyguanosine?2-amino-8-hydroxy-9-((2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', '8-Hydroxydeoxyguanosine2-amino-8-hydroxy-9-((2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', '88847-89-6', ""8-Hydroxy-2'-deoxyguanosine"", '88847-89-6']"	283.091669	-1.3734500000000005	missing	mcebio	pluskal_mce_1D3_A15_id
OHEMBWZZEKCBAS-UUOKFMHZSA-N	OHEMBWZZEKCBAS	Nc1c([N+](=O)[O-])c(NC2OC(CO)C(O)C2O)ncn1	Nc1c([N+](=O)[O-])c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ncn1	Clitocine	['Clitocine', '105798-74-1', '(2R,3R,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol', '9Z4QXQ98QW', 'CHEMBL304179', '6-Amino-5-nitro-4-(ribofuranosylamino)pyrimidine', 'beta-D-Ribofuranosylamine, N-(6-amino-5-nitro-4-pyrimidinyl)-', 'starbld0000883', 'UNII-9Z4QXQ98QW', 'SCHEMBL182039', 'DTXSID30909739', 'CHEBI:178144', 'N-(6-Amino-5-nitro-4-pyrimidinyl)-beta-D-ribofuranosylamine', 'BDBM50100587', 'AKOS040751216', 'MS-24099', 'PD157030', 'DB-222748', 'HY-118341', 'CS-0065721', 'F82267', 'Q16949273', '6-amino-5-nitro-4-(beta-d-ribo-furanosylamino) pyrimidine', '2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', '(2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', '(2R,3R,4S,5R)-2-(6-amino-5-nitropyrimidin-4-ylamino)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol', 'Clitocine', 'Clitocine', '105798-74-1']	287.086583	-3.323929999999999	both	mcebio	pluskal_mce_1D3_A15_id
WHEUWNKSCXYKBU-QPWUGHHJSA-N	WHEUWNKSCXYKBU	COc1c(O)cc2CCC3C(CCC4(C)C(=O)CCC34)c2c1	COc1c(O)cc2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)c2c1	2-METHOXYESTRONE	['2-METHOXYESTRONE', '362-08-3', '2-Methoxy Estrone', 'Estrone, 2-methoxy-', '3-Hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one', '2-Hydroxyestrone 2-methyl ether', 'Estra-1,3,5(10)-trien-17-one,3-hydroxy-2-methoxy-', '2-Methoxy-17-oxoestra-1,3,5(10)-trien-3-ol', '2-Methoxy-3-hydroxyestra-1,3,5(10)-trien-17-one', 'CHEBI:1189', 'CHEMBL425194', 'SJ5857RRL3', '(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one', '2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one', '3-hydroxy-2-methoxy-Estra-1,3,5(10)-trien-17-one', 'Estra-1,3,5(10)-trien-17-one, 3-hydroxy-2-methoxy-', '(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one', 'UNII-SJ5857RRL3', 'methoxy-Estrone', 'GSS 33', '2-methoxy-estrone', 'EINECS 206-645-6', 'SCHEMBL221700', 'GSS-33', 'BDBM50311662', 'LMST02010033', '2-Methoxyestrone, analytical standard', 'AKOS030241279', 'MS-24333', 'PD101971', 'HY-113252', 'CS-0059417', 'NS00014682', 'C05299', 'G60900', '3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one', 'Q27105423', '37EB3FD4-1C69-4B93-91D2-3BE41F7B19E5', '(8R,9S,13S,14S)-3-Hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one', '2-(8S,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one', '2-METHOXYESTRONE', '2-Methoxyestrone', '362-08-3']	300.172545	2.791760000000001	missing	mcebio	pluskal_mce_1D3_A15_id
NXECULIQZLOKFU-UHFFFAOYSA-N	NXECULIQZLOKFU	N=C(N)c1cc2c(cc1)nc(-c1ccc(-c3nc4c(cc(C(=N)N)cc4)[nH]3)[se]1)[nH]2	N=C(N)c1cc2c(cc1)nc(-c1ccc(-c3nc4c(cc(C(=N)N)cc4)[nH]3)[se]1)[nH]2	DB1976	"['DB1976', '1557397-51-9', ""2,2'-(Selenophene-2,5-diyl)bis(1H-benzo[d]imidazole-6-carboximidamide)"", 'EX-A8636', 'AKOS040732927', 'HY-135797', 'CS-0114126', '2369663-93-2', 'DB1976 (dihydrochloride)', 'DB1976 hydrochloride', 'DB1976 dihydrochloride', 'DB1976 (hydrochloride)', 'HY-135797A', 'CS-0114127', '2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride', 'DB1976', 'DB1976 (dihydrochloride)', '2369663-93-2']"	448.066314	0.6720400000000002	negative	mcebio	pluskal_mce_1D3_A15_id
AHJKRLASYNVKDZ-UHFFFAOYSA-N	AHJKRLASYNVKDZ	Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1	Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1	p,p'-DDD	"[""p,p'-DDD"", '72-54-8', 'Rhothane', 'Dilene', 'Dichlorodiphenyldichloroethane', 'Tetrachlorodiphenylethane', ""p,p'-TDE"", ""4,4'-DDD"", 'Rothane', '1,1-Bis(4-chlorophenyl)-2,2-dichloroethane', 'Rhothane d-3', '1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane', '2,2-Bis(4-chlorophenyl)-1,1-dichloroethane', 'TDE', '1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane', 'DDD', ""p,p'-Dichlorodiphenyldichloroethane"", 'Rcra waste number U060', '2,2-Bis(p-chlorophenyl)-1,1-dichloroethane', ""DDD, p,p'-"", 'NCI-C00475', 'OMS 1078', 'ENT 4,225', '1,1-Bis(p-chlorophenyl)-2,2-dichloroethane', ""Benzene, 1,1'-(2,2-dichloroethylidene)bis[4-chloro-"", 'TDE [ISO]', 'NSC 8941', 'ME-1700', 'Ethane, 1,1-dichloro-2,2-bis(p-chlorophenyl)-', ""1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]"", ""p,p'-Dichlorodiphenyl-2,2-dichloroethylene"", '1,1-Dichloro-2,2-di(4-chlorophenyl)ethane', ""1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene)"", ""1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane"", '1,1-Dichloro-2,2-bis(parachlorophenyl)ethane', ""Benzene, 1,1'-(2,2-dichloroethylidene)bis(4-chloro-"", 'CHEMBL196590', '1,1-Dicloro-2,2-bis(4-cloro-fenil)-etano', 'DTXSID4020373', 'CHEBI:27841', '1,1-Dichlor-2,2-bis(4-chlor-phenyl)-aethan', '1,1-Dichloor-2,2-bis(4-chloor fenyl)-ethaan', 'NSC-8941', 'ME1700', 'MFCD00000851', ""p,p'-(Dichlorodiphenyl)dichloroethane"", 'V14159DF29', '1-Chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene', ""4,4'-DDD 10 microg/mL in Cyclohexane"", ""4,4'-DDD 1000 microg/mL in Toluene"", ""4,4'-DDD 100 microg/mL in Cyclohexane"", 'DTXCID60373', 'Caswell No. 307', ""Dilene; ME 1700; NSC 8941; Rhothane; TDE;4,4'-TDE"", ""Benzene-1,2,4,5-d4,3,3'-(2,2-dichloroethylidene)bis[6-chloro- (9CI)"", 'CAS-72-54-8', 'CCRIS 573', 'Dichlorodiphenyl dichloroethane', 'HSDB 285', '1,1-bis[p-chlorophenyl]-2,2-dichloroethane', 'Me-700', '4,4-DDD', 'EINECS 200-783-0', 'RCRA waste no. U060', 'EPA Pesticide Chemical Code 029101', 'BRN 1914072', 'AI3-04225', 'UNII-V14159DF29', ""p,p'-Dichlorodiphenyl dichloroethane"", '1,1-Dicloro-2,2-bis(4-cloro-fenil)-etano [Italian]', '1,1-Dichloor-2,2-bis(4-chloor fenyl)-ethaan [Dutch]', '1,1-Dichlor-2,2-bis(4-chlor-phenyl)-aethan [German]', '1,1-Dichloro-2,2-bis(4-chlorophenyl)-ethane [French]', 'Dichloro-2,2-bis(p-chlorophenyl)ethane', ""8-O-4'-Diferulic acid"", ""DDD(p,p')"", 'TDE [HSDB]', 'bmse000845', '1,1-Dichloro-2,2-bis(4-chlorophenyl)-ethane', '2,2-bis-(4-chlorophenyl)-1,1-dichloroethane', 'WLN: GYGYR DG&R DG', 'MLS002454447', 'BIDD:ER0614', 'SCHEMBL819163', '(Dichlorodiphenyl)dichloroethane', '1,2-di(4-chlorophenyl)ethane', '1,2-bis(4-cloro-fenil)-etano', ""P,P'-DDD, P,P'-TDE"", '1,2-bis(4-chlorophenyl)-ethane', 'NSC8941', '1,2-bis(4-chloor fenyl)-ethaan', '1,2-bis(4-chlor-phenyl)-aethan', 'HY-B1984', 'Tox21_201296', 'Tox21_300191', 'BDBM50410537', 'AKOS015902432', 'NCGC00091750-01', 'NCGC00091750-02', 'NCGC00091750-03', 'NCGC00091750-04', 'NCGC00254134-01', 'NCGC00258848-01', 'BS-44181', 'SMR001253876', 'B0132', 'CS-0014083', 'Ethane,1-dichloro-2,2-bis(p-chlorophenyl)-', 'NS00007051', '3-(4-METHOXY-1-NAPHTHOYL)PROPIONICACID', ""4,4'-DDD, PESTANAL(R), analytical standard"", 'C06636', 'D88609', 'Ethane, 1,1-dichloro-2,2-bis(4-chlorophenyl)-', 'Q417682', ""Benzene,1'-(2,2-dichloroethylidene)bis[4-chloro-"", ""1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane (DDD)"", '1,1-DICHLORO-2,2-BIS(P-CHLOROPHENYL)ETHANE [MI]', ""4,4'-1,1-DICHLORO-2,2-BIS(P-CHLOROPHENYL)ETHANE"", '1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane, technical grade', '1-Chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene #', ""BENZENE, 1,1'-(2,2-DICHLOROETHYLIDENE) BIS(4-CHLORO-"", ""BENZENE, 1,1'-(2,2-DICHLOROETHYLIDENE)BIS(4-CHLORO)-"", ""4,4'-DDD (1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane)"", 'FT-0609171', ""4,4'-DDD; p,p'-Dichlorodiphenyl dichloroethane"", ""p,p'-DDD"", ""p,p'-DDD"", '72-54-8']"	317.953661	5.819580000000002	missing	mcebio	pluskal_mce_1D3_A15_id
JRURYQJSLYLRLN-BJMVGYQFSA-N	JRURYQJSLYLRLN	CCN(CC)C(=O)C(C#N)=Cc1cc([N+](=O)[O-])c(O)c(O)c1	CCN(CC)C(=O)/C(C#N)=C/c1cc([N+](=O)[O-])c(O)c(O)c1	ENTACAPONE	['ENTACAPONE', '130929-57-6', 'Comtan', 'Comtess', 'Entacaponum', 'OR-611', 'Entacapona', 'Entacom', 'Entacaponum [INN-Latin]', 'Entacapona [INN-Spanish]', 'Entacapone teva', '(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylacrylamide', 'Entacapone orion', '116314-67-1', 'OR 611', '(E)-Entacapone', '(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide', '2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide', '(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide', 'UNII-4975G9NM6T', 'CHEBI:4798', 'DTXSID5046439', '(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide', '2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-', '4975G9NM6T', '(E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide', '2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (2E)-', 'CHEMBL953', 'N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide', 'DTXCID3026439', 'HSDB 8251', 'Entacapone [USAN:USP:INN:BAN]', 'STALEVO COMPONENT ENTACAPONE', '(2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide', 'CORBILTA COMPONENT ENTACAPONE', 'ENTACAPONE COMPONENT OF STALEVO', 'ENTACAPONE COMPONENT OF CORBILTA', 'NCGC00164555-01', 'Entacaponum (INN-Latin)', 'Entacapona (INN-Spanish)', 'ENTACAPONE (MART.)', 'ENTACAPONE [MART.]', 'ENTACAPONE (USP-RS)', 'ENTACAPONE [USP-RS]', 'ENTACAPONE (EP MONOGRAPH)', 'ENTACAPONE [EP MONOGRAPH]', 'ENTACAPONE (USP MONOGRAPH)', 'ENTACAPONE [USP MONOGRAPH]', 'Entacapone (USAN:USP:INN:BAN)', '(~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide', 'Comtan (TN)', 'CAS-130929-57-6', 'SR-05000001452', 'COM-998', 'Entacaponum (Latin)', 'ENTACAPONE [MI]', 'ENTACAPONE [INN]', 'ENTACAPONE [JAN]', 'ENTACAPONE [USAN]', '(E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide', 'ENTACAPONE [VANDF]', 'ENTACAPONE [WHO-DD]', 'SCHEMBL34504', 'SCHEMBL34505', 'BIDD:GT0026', 'ENTACAPONE [EMA EPAR]', '2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-n,n-diethyl-2-propenamide', 'Entacapone (JP17/USP/INN)', 'GTPL6647', 'ENTACAPONE [ORANGE BOOK]', 'SCHEMBL13596593', 'N04BX02', 'JRURYQJSLYLRLN-BJMVGYQFSA-N', 'HMS2089O16', 'HMS3713B20', 'HMS3885K09', 'OR611', 'EX-A1130', 'Tox21_112184', 'AC-393', 'BDBM50108879', 'MFCD00866580', 's3147', 'AKOS015907685', 'AKOS015965009', 'Tox21_112184_1', 'BCP9000645', 'CCG-213064', 'CS-1266', 'DB00494', 'NCGC00164555-02', 'NCGC00164555-03', 'NCGC00164555-10', 'HY-14280', 'E0961', 'NS00006886', 'SW199035-2', 'C07943', 'D00781', 'AB01275450-01', 'AB01275450_02', 'AB01275450_03', 'A806167', 'A922031', 'Q416444', 'J-005902', 'J-008069', 'SR-05000001452-1', 'SR-05000001452-2', 'SR-05000001452-3', 'BRD-K83636919-001-01-4', 'LEVODOPA/CARBIDOPA/ENTACAPONE ORION COMPONENT ENTACAPONE', '(E)-N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)acrylamide', 'ENTACAPONE COMPONENT OF LEVODOPA/CARBIDOPA/ENTACAPONE ORION', '(E)-.ALPHA.-CYANO-N,N-DIETHYL-3,4-DIHYDROXY-5-NITROCINNAMAMIDE', '(E)-N, N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)acrylamide', '(E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide', '2-cyano-3-(5-dihydroxyamino-3,4-dioxo-1-cyclohexa-1,5-dienyl)-N,N-diethyl-prop-2-enamide', 'PD9', '2-Propenamide,2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-,(2E)-', 'ENTACAPONE', 'Entacapone', '130929-57-6']	305.101171	0.4212399999999999	negative	mcebio	pluskal_mce_1D3_A16_id
CXJCGSPAPOTTSF-VURMDHGXSA-N	CXJCGSPAPOTTSF	CCOC(=O)c1c(C(C#N)=CN)c2c(c(Cl)c(Cl)cc2)n1C	CCOC(=O)c1c(/C(C#N)=C\N)c2c(c(Cl)c(Cl)cc2)n1C	KH-CB19	['KH-CB19', '1354037-26-5', 'KH CB19', 'KH-CB20', 'Ethyl 3-[(E)-2-Amino-1-Cyanoethenyl]-6,7-Dichloro-1-Methyl-1h-Indole-2-Carboxylate', 'ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methylindole-2-carboxylate', '1354448-60-4', 'Ethyl 3-(2-Amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate', 'V25', '2wu7', 'GTPL8055', 'SCHEMBL21067714', 'EX-A6055', 'HY-12828A', 'AKOS024458063', 'AKOS040756673', 'DB08691', 'MS-25137', 'CS-0138535', 'NS00071958', 'G14107', 'J-006691', 'BRD-K01673854-001-01-3', 'Q27466985', 'KH-CB-19', 'KH-CB19', 'KH-CB19', '1354037-26-5']	337.038482	2.947140000000001	negative	mcebio	pluskal_mce_1D3_A16_id
AERBNCYCJBRYDG-KSZLIROESA-N	AERBNCYCJBRYDG	CCCCCCCCCCCCCCC(O)C(O)C(N)CO	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	phytosphingosine	['phytosphingosine', '554-62-1', '(2S,3S,4R)-2-aminooctadecane-1,3,4-triol', '4-D-Hydroxysphinganine', 'D-Ribo-phytosphingosine', 'C18-Phytosphingosine', '388566-94-7', 'DS-phytosphingosine', '(+)-D-ribo-Phytosphingosine', 'UNII-GIN46U9Q2Q', '1,3,4-Octadecanetriol, 2-amino-, (2S,3S,4R)-', 'GIN46U9Q2Q', '4-R-hydroxyoctadecasphinganine', '4R-hydroxysphinganine', 'CHEBI:46961', 'CYTOMIDE PGS', 'BIOMIDE PS', 'D-ribo Phytosphingosine', 'N-Dodecanoyl-NBD-phytosphingosine', 'D-Ribo-1,3,4-trihydroxy-2-aminooctadecane', 'SPHINGANINE, 4-D-HYDROXY', 'DTXSID80203951', 'EC 439-210-6', '4-hydroxysphinganine', '1,3,4-Octadecanetriol, 2-amino-, (2S-(2R*,3R*,4S*))-', '(2S,3S,4R)-2-Amino-1,3,4-octadecanetriol', '4R-hydroxasphinganine', '1,3,4-OCTADECANETRIOL, 2-AMINO-, D-RIBO-', 'phytosphingosine (C18)', '4R-hydroxysphinganine (C18)', 'D-ribo-4-hydroxysphinganine (C18)', 't18:0', 'C18H39NO3', 'Phytosphingosin', '4D-Hydroxysphinganine', '4-D-hydroxy-Sphinganine', 'SCHEMBL20110', 'C18-PHS', 'PHYTOSPHINGOSINE [INCI]', 'CHEMBL236036', 'DTXCID10126442', 'PHYTOSPHINGOSINE [WHO-DD]', 'LMSP01030001', 'MFCD02259274', 'AKOS015949172', 'AKOS016015084', 'CCG-208251', 'CS-W012019', 'DB14119', 'FS-5977', 'HY-W011303', 'D-ribo-2-amino-1,3,4-Octadecanetriol', 'SMP2_000142', 'NCGC00163609-01', 'NS00009822', 'P1765', 'A870186', 'SR-05000002328', 'J-501034', 'Q3746193', 'SR-05000002328-2', '(2S,3S,4R)-2-Amino-1,3,4-octadecanetriol, AldrichCPR', '[2S-(2R*,3R*,4S*)]-2-amino-1,3,4-Octadecanetriol', 'D-ribo-Phytosphingosine, 4-hydroxysphinganine (Saccharomyces Cerevisiae), powder', 'phytosphingosine', 'Phytosphingosine', '554-62-1']	317.292994	3.119	both	mcebio	pluskal_mce_1D3_A16_id
CGAMDQCXAAOFSR-UHFFFAOYSA-N	CGAMDQCXAAOFSR	CCCCCn1c(=O)[nH]c(=O)c2c1nc(Cl)[nH]2	CCCCCn1c(=O)[nH]c(=O)c2c1nc(Cl)[nH]2	GSK256073	['GSK256073', '862892-90-8', '8-chloro-3-pentyl-7H-purine-2,6-dione', '8-Chloro-3-pentyl-1H-purine-2,6(3H,7H)-dione', 'GSK-256073', '1VI94C980K', '862892-90-8 (free)', '8-chloranyl-3-pentyl-7H-purine-2,6-dione', '1H-Purine-2,6-dione, 8-chloro-3,9-dihydro-3-pentyl-', '8-chloro-3-pentyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'OKL', 'UNII-1VI94C980K', 'GTPL8470', 'SCHEMBL2473169', 'CHEMBL3730241', 'DTXSID80673110', 'CGAMDQCXAAOFSR-UHFFFAOYSA-N', 'AKOS030560051', 'GSK 256073', 'MS-23614', 'HY-119222', 'CS-0077067', 'E80530', 'A931950', 'Q27077886', 'GSK256073', 'GSK256073', '862892-90-8']	256.072703	2.62786	negative	mcebio	pluskal_mce_1D3_A16_id
BXZVVICBKDXVGW-NKWVEPMBSA-N	BXZVVICBKDXVGW	O=c1nc[nH]c2c1ncn2C1CCC(CO)O1	O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1	69655-05-6	"['69655-05-6', 'Didanosine', ""2',3'-Dideoxyinosine"", 'DIDEOXYINOSINE', 'Videx', 'Videx EC', ""Inosine, 2',3'-dideoxy-"", 'ddIno', 'Didanosinum', 'Didanosina', 'DDI', '2,3-dideoxyinosine', 'BMY-40900', '(-)-didanosine', 'NSC-612049', 'K3GDH6OH08', 'DTXSID6022927', '9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one', 'CHEBI:490877', '9-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol', '9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one', 'NSC 612049', '9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-DIHYDRO-6H-PURIN-6-ONE', 'NCGC00090691-03', 'NCGC00159514-02', 'Didanosine 100 microg/mL in Acetonitrile', '9-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', '9-((2R,5S)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one', ""2',3'-Dideoxyinosine (ddI)"", 'DTXCID402927', '9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one', 'Hypoxanthine ddN', 'Didanosinum [INN-Latin]', 'NSC612049', 'Didanosina [INN-Spanish]', '9-[(2R,5S)-5-(HYDROXYMETHYL)OXOLAN-2-YL]-6,9-DIHYDRO-3H-PURIN-6-ONE', 'D2I', 'SMR000058576', 'Videx(TM)', 'Intron A & Videx', 'CAS-69655-05-6', 'Videx (TN)', 'PC-SOD+ddI', 'Dideoxyinosine (DDI)', 'LOA & ddI', 'ddI + d4T combination', 'ddI & GM-CSF', 'SR-05000001487', 'DRG-0016', 'DDI and rIFN.alpha.2', 'BMY 40900', 'ddI & sCD4(rsCD4)', 'UNII-K3GDH6OH08', 'CCRIS 805', '9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one', 'DS-4152 & ddI', 'HSDB 6548', 'Didanosine,(S)', 'Didanosine [USAN:USP:INN:BAN]', 'Didanosine (DDI)', '9-(2,3-Dideoxy-beta-D-ribofuranosyl)-6-oxopurine', 'Didanosine (Videx)', 'Didanosine and Interferon-.alpha.-2', 'MFCD00077728', 'Videx EC(TM)(slow-release capsules)', 'KS-1049', 'BRN 3619529', ""2',3'-didesoxyinosin"", ""2',3'-Dideoxyinosine (AIDS Initiative)"", 'ddI & IFN-.alpha.', 'DIDANOSINE [MI]', 'DIDANOSINE [INN]', 'DIDANOSINE [JAN]', ""2', 3'-dideoxyinosine"", 'DIDANOSINE [HSDB]', 'DIDANOSINE [USAN]', 'DIDANOSINE [VANDF]', 'DIDANOSINE [MART.]', 'SCHEMBL3363', 'CHEMBL1460', 'DIDANOSINE [USP-RS]', 'DIDANOSINE [WHO-DD]', 'DIDANOSINE [WHO-IP]', '9-(2,3-Dideoxy-beta-D-ribofuranosyl)hypoxanthine', ""Listera ovata agglutinin & 2',3'-Dideoxyinosine"", 'Didanosine (JAN/USP/INN)', 'MLS000759469', 'MLS001055350', 'MLS001424118', 'MLS002154216', 'MLS006011561', ""3'-Azido-3'-deoxythymidine + 2',3'-Dideoxyinosine"", 'GTPL4833', 'DIDANOSINE [EP IMPURITY]', 'DIDANOSINE [ORANGE BOOK]', 'Didanosine for system suitability', ""2',3'-Dideoxyinosine & sCD4(soluble recombinant protein)"", 'DIDANOSINE [EP MONOGRAPH]', 'DIDANOSINE [USP IMPURITY]', 'DIDANOSINE [USP MONOGRAPH]', 'HMS2051J11', 'HMS2089N20', 'HMS2095O08', 'HMS2232P22', 'HMS3712O08', 'HMS3884M06', 'DIDANOSINUM [WHO-IP LATIN]', 'HY-B0249', 'Tox21_111732', 'Tox21_202333', 'Tox21_300575', '9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one', 'BDBM50404252', ""2',3'-Dideoxyinosine & Granulocyte-macrophage colony-stimulating factor"", ""2',3'-DIDEOXYINOSINE; Didanosine"", 'AKOS015833088', 'AKOS015901454', 'AKOS015963259', 'AKOS026750545', 'Tox21_111732_1', 'CCG-100947', 'CCG-220153', 'DB00900', 'NC00197', '9-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-6H-purin-6-one', 'SRI-7013-04', 'SRI-7013-05', 'SRI-7013_07', 'NCGC00090691-01', 'NCGC00090691-02', 'NCGC00090691-14', 'NCGC00159514-03', 'NCGC00159514-04', 'NCGC00164280-01', 'NCGC00188983-01', 'NCGC00254496-01', 'NCGC00259882-01', 'NCGC00390773-01', '2DI', 'AC-12026', 'AC-32186', 'BP-58651', 'SMR004703324', ""2',3'-Dideoxyinosine, >=98% (HPLC)"", ""2',3'-Dideoxyinosine & Interferon-.alpha."", 'D3066', 'SW198619-2', '9-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran', 'C06953', 'D00296', 'EN300-123032', 'T71244', 'Q422606', 'J-700356', 'SR-05000001487-1', 'SR-05000001487-2', 'W-203551', 'Z1546616193', 'Didanosine, European Pharmacopoeia (EP) Reference Standard', 'Didanosine, United States Pharmacopeia (USP) Reference Standard', ""Inosine, 2',3'-dideoxy- & Recombinant Interferon-.alpha.-2"", ""Lecithinized superoxide dismutase & Inosine, 2',3'-dideoxy-"", '9-((2S,5R)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ol', '2 inverted exclamation mark ,3 inverted exclamation mark -Dideoxyinosine', '9-((2R,5S)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-1H-PURIN-6(9H)-ONE', 'Didanosine for system suitability, European Pharmacopoeia (EP) Reference Standard', ""2',3'-Dideoxyinosine; ddI"", '69655-05-6', 'Didanosine', '69655-05-6']"	236.09094	0.2609699999999997	missing	mcebio	pluskal_mce_1D3_A16_id
ZVVXAODXPVWGMF-UHFFFAOYSA-N	ZVVXAODXPVWGMF	CCCc1ccc(OCC(=O)N(Cc2nc(-c3cnccc3)no2)C(C)C)cc1	CCCc1ccc(OCC(=O)N(Cc2nc(-c3cnccc3)no2)C(C)C)cc1	PI-1840	['PI-1840', '1401223-22-0', 'N-isopropyl-2-(4-propylphenoxy)-N-((3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl)methyl)acetamide', 'CHEMBL2346855', 'N-propan-2-yl-2-(4-propylphenoxy)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide', 'N-isopropyl-2-(4-propylphenoxy)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide', 'SCHEMBL15504830', 'HMS3653D07', 'AMY41336', 'BCP28597', 'BGC22322', 'EX-A2519', 'BDBM50507079', 's7462', 'AKOS027250751', 'CCG-268591', 'CS-3972', 'PI 1840', 'PI 1840;PI1840', 'SB19504', 'NCGC00386343-01', 'AC-33081', 'HY-12286', 'MS-26629', 'PI-1840?', 'DB-343898', 'SW219683-1', 'A922312', 'PI1840', 'A14146', 'N-Isopropyl-N-[3-(3-pyridinyl)-1,2,4-oxadiazole-5-ylmethyl]-2-(4-propylphenoxy)acetamide', 'PI-1840', 'PI-1840', '1401223-22-0']	394.200491	2.9482500000000016	positive	mcebio	pluskal_mce_1D3_A16_id
BUJAGSGYPOAWEI-UHFFFAOYSA-N	BUJAGSGYPOAWEI	Cc1c(NC(=O)C(C)N)c(C)ccc1	Cc1c(NC(=O)C(C)N)c(C)ccc1	tocainide	"['tocainide', '41708-72-9', '2-AMINO-N-(2,6-DIMETHYLPHENYL)PROPANAMIDE', 'Alanyl-2,6-xylidide', 'Tocainidum', 'Tocainida', 'Tocainidum [INN-Latin]', 'Tocainida [INN-Spanish]', ""2-Amino-2',6'-propionoxylidide"", 'Tonocard', 'W-36095', '2-Amino-N-(2,6-dimethylphenyl)propionamid', 'Propanamide, 2-amino-N-(2,6-dimethylphenyl)-', 'N-(2,6-dimethylphenyl)alaninamide', ""2',6'-Propionoxylidide, 2-amino-"", '27DXO59SAN', 'CHEBI:9611', '76213-25-7', '41708-72-9 (free base)', 'Astra W 36095', 'SMR000466388', 'Tocainide (USAN/INN)', 'EINECS 255-505-0', 'UNII-27DXO59SAN', 'BRN 2416564', 'Tocainide [USAN:INN:BAN]', 'TOCAINIDE [INN]', 'TOCAINIDE [MI]', 'TOCAINIDE [USAN]', 'Prestwick0_001027', 'Prestwick1_001027', 'Prestwick2_001027', 'Prestwick3_001027', 'TOCAINIDE [VANDF]', 'TOCAINIDE [MART.]', 'TOCAINIDE [WHO-DD]', 'CHEMBL1762', '(-)-2-Amino-N-(2,6-dimethylphenyl)propanamide', 'SCHEMBL15761', 'W 36095', 'BSPBio_001213', 'MLS000759525', 'MLS001423966', 'SPBio_003074', 'BPBio1_001335', 'GTPL7309', 'DTXSID9040766', 'BUJAGSGYPOAWEI-UHFFFAOYSA-N', 'HMS2051G06', 'HMS2232D16', 'HMS3393G06', 'HY-B1798', 'MFCD00072010', 'MFCD00941502', 'AKOS009044713', 'CCG-100842', 'DB01056', 'NC00092', 'SDCCGSBI-0633699.P001', 'NCGC00162129-01', 'NCGC00162129-02', 'NCGC00162129-03', 'NCGC00162129-04', 'NCGC00162129-09', 'AC-16017', 'AS-47668', 'AB00514717', 'CS-0013837', 'FT-0754302', 'NS00009050', '2-Amino-N-(2,6-dimethylphenyl)propanamide #', 'C07142', 'D06172', 'F15117', '2-amino-N-(2,6-dimethylphenyl)propanimidic acid', 'AB00514717-06', 'AB00514717_08', 'EN300-6499518', 'Q757058', 'BRD-A92670106-003-03-9', 'Propanamide, 2-amino-N-(2,6-dimethylphenyl)-, (-)-', '53984-26-2', 'N1-(2,6-dimethylphenyl)alaninamide', '71395-14-7', 'Tocainide (hydrochloride)', 'Tocainide hydrochloride', 'Tocainide HCl', '35891-93-1', 'Tocainide Monohydrochloride', '2-Amino-N-(2,6-dimethylphenyl)propanamide hydrochloride', 'Propanamide, 2-amino-N-(2,6-dimethylphenyl)-, monohydrochloride', '2-amino-N-(2,6-dimethylphenyl)propanamide;hydrochloride', 'Tocainide hydrochloride [USP]', '2K7I38CKN5', 'DTXSID5045540', 'Tocainide hydrochloride (USP)', 'DTXCID3025540', 'Taquidil', 'Xylotocan', 'CAS-71395-14-7', 'Tocainide-hydrochloride', 'UNII-2K7I38CKN5', 'Tonocard (TN)', 'EINECS 275-361-2', '2-Amino-N-(2,6-dimethylphenyl)propanamide monohydrochloride', 'NCGC00017005-01', ""2-Amino-2',6'-propionoxylidide hydrochloride"", 'SCHEMBL122779', 'Tocainide hydrochloride- Bio-X', 'CHEMBL1200773', 'HY-B1798A', 'HMS1571M15', 'Tocainide (+-)-form hydrochloride', 'Tox21_110732', 'Tox21_500344', 'Tox21_110732_1', 'CCG-213604', 'LP00344', 'TOCAINIDE HYDROCHLORIDE [MART.]', 'TOCAINIDE HYDROCHLORIDE [VANDF]', 'TOCAINIDE HYDROCHLORIDE [WHO-DD]', 'NCGC00162129-06', 'NCGC00261029-01', 'BT164480', 'MS-23296', 'TOCAINIDE (+/-)-FORM HYDROCHLORIDE', 'CS-0013838', 'TOCAINIDE HYDROCHLORIDE [ORANGE BOOK]', 'TOCAINIDE HYDROCHLORIDE [USP IMPURITY]', 'D02088', '6-Bromo-4-quinazolinecarboxylic acidammonium salt', 'EN300-6499517', 'Tocainide hydrochloride, >=98% (HPLC), solid', 'SR-01000763682', 'TOCAINIDE (+/-)-FORM HYDROCHLORIDE [MI]', 'SR-01000763682-3', 'Q27254865', 'Z1449775098', '(1)-2-Amino-N-(2,6-dimethylphenyl)propionamide hydrochloride', 'Propanamide, 2-amino-N-(2,6-dimethylphenyl)-, monohydrochloride, (+-)-', 'Tocainide hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'tocainide', 'Tocainide (hydrochloride)', '71395-14-7']"	192.126263	1.0991099999999996	positive	mcebio	pluskal_mce_1D3_A16_id
PTJWIQPHWPFNBW-GBNDHIKLSA-N	PTJWIQPHWPFNBW	O=c1[nH]cc(C2OC(CO)C(O)C2O)c(=O)[nH]1	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	PSEUDOURIDINE	['PSEUDOURIDINE', '1445-07-4', 'beta-Pseudouridine', 'psi-Uridine', '5-(beta-D-Ribofuranosyl)uracil', '5-((2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', '5-Ribosyluracil', '7R0R6H6KEG', 'pseudo uridine', 'Pseudouridine C', 'CHEBI:17802', 'MFCD00038458', 'NSC 162405', '5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione', 'b-Pseudouridine', '5-beta-D-Ribofuranosyl-2,4(1H,3H)-Pyrimidinedione', '(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol', '5-[(2S,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-oxolan-2-yl]-1H-pyrimidine-2,4-dione', '5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-pyrimidine-2,4-dione', 'beta-D-Pseudouridine', '5-b-d-ribofuranosyl-uracil', '2,4(1H,3H)-Pyrimidinedione, 5-.beta.-D-ribofuranosyl-', 'y-Uridine', 'psi (Synthetic)', 'NSC-162405', 'b-D-Pseudouridine', '5-((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'FJF', '?-PSEUDOURIDINE', 'beta-delta-Pseudouridine', 'Pseudouridine (Synthetic)', 'UNII-7R0R6H6KEG', 'SCHEMBL64635', '5-(b-D-Ribofuranosyl)uracil', 'CHEMBL3144027', '5-(b-delta-Ribofuranosyl)uracil', '5-beta-delta-ribofuranosyl-Uracil', 'PTJWIQPHWPFNBW-GBNDHIKLSA-N', 'EX-A3663', 'AKOS022185210', '5-(.BETA.-D-RIBOFURANOSYL)URACIL', 'AC-32344', 'AS-35037', 'BP-58830', '5-(beta-D-Ribofuranosyl)uracil (Synthetic)', 'DB-418733', 'HY-113061', 'CS-0059468', 'NS00014796', 'P2396', 'P2939', 'C02067', 'A848547', 'Q420445', 'Uracil, 5-beta-D-ribofuranosyl- (6CI,7CI,8CI)', 'W-201268', 'W-201269', '2,4(1H,3H)-Pyrimidinedione, 5-beta-D-ribofuranosyl', '5-(beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione', '5-beta-D-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione (Synthetic)', '(1S)-1,4-Anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-D-ribitol', '(1S)-1,4-Anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-D-ribitol (Synthetic)', 'D-ribitol, 1,4-anhydro-1-C-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-, (1S)-', '5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'PSEUDOURIDINE', 'Pseudouridine', '1445-07-4']	244.069536	-1.0377300000000005	negative	mcebio	pluskal_mce_1D3_A16_id
QFOHBWFCKVYLES-UHFFFAOYSA-N	QFOHBWFCKVYLES	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc(O)cc1	Butyl 4-hydroxybenzoate	['Butyl 4-hydroxybenzoate', 'BUTYLPARABEN', '94-26-8', 'Butyl paraben', 'Butyl p-hydroxybenzoate', 'Nipabutyl', 'Butoben', 'Butyl chemosept', 'Butyl parasept', 'Tegosept B', 'Butyl parahydroxybenzoate', 'Butyl tegosept', 'Butyl butex', 'Tegosept Butyl', 'Aseptoform butyl', 'Preserval B', 'Solbrol B', 'n-Butyl p-hydroxybenzoate', 'Butyl-Parasept', 'Benzoic acid, 4-hydroxy-, butyl ester', 'butyl p-hydroxy benzoate', '4-(Butoxycarbonyl)phenol', 'n-butyl 4-hydroxybenzoate', 'n-Butyl parahydroxybenzoate', 'n-Butyl hydroxybenzoate', 'FEMA No. 2203', 'n-Butyl-p-hydroxybenzoate', '4-Hydroxybenzoic acid butyl ester', 'Benzoic acid, p-hydroxy-, butyl ester', 'n-Butyl-paraben', 'p-Hydroxybenzoic acid butyl ester', 'Lexgard B', 'n-Butyl-4-hydroxybenzoate', 'NSC 8475', 'p-Hydroxybenzoic acid n-butyl ester', 'Butylparaben (NF)', 'Butylparaben (TN)', 'Butylparaben [NF]', 'SPF', 'p-Hydroxybenzoic acid, butyl ester', '4-Hydroxybenzoic acid, butyl ester', 'MFCD00016478', 'p-Hydroxybenzoic butyl ester', '3QPI1U3FV8', 'Butyl parahydroxybenzoate (TN)', 'DTXSID3020209', 'CHEBI:88542', '4-Hydroxybenzoic acid-n-butyl ester', 'NSC-13164', 'CAS-94-26-8', 'NCGC00016354-03', 'DTXCID90209', 'Butylparaben [USAN]', 'butyl-p-hydroxybenzoate', 'Caswell No. 130A', 'FEMA Number 2203', 'n-Butyl paraben', '4-Hydroxybenzoic acid-n-butyl ester 1000 microg/mL in Acetonitrile', 'Butyl Par asept', 'SMR000462402', 'CCRIS 2462', 'HSDB 286', 'p-Hydroxy butyl benzoate', 'SR-01000389296', 'EINECS 202-318-7', 'UNII-3QPI1U3FV8', 'EPA Pesticide Chemical Code 061205', 'BRN 1103741', 'butyl-paraben', 'AI3-02930', '27K', 'Butyl 4-?Hydroxybenzoate(Butyl Paraben)', '4mg9', 'Prestwick0_000894', 'Prestwick1_000894', 'Prestwick2_000894', 'Prestwick3_000894', 'BUTYLPARABEN [II]', 'BUTYLPARABEN [MI]', 'WLN: QR DVO4', 'BUTYLPARABEN [HSDB]', 'BUTYLPARABEN [INCI]', 'cid_7184', 'SCHEMBL3647', 'BUTYLPARABEN [VANDF]', 'BSPBio_000708', 'Butyl //p//-Hydroxybenzoate', 'MLS000575004', 'MLS002154054', 'MLS002303045', 'BIDD:ER0231', 'BUTYLPARABEN [USP-RS]', 'SPBio_002917', 'BPBio1_000780', 'CHEMBL459008', 'F0266-0124', 'N-Butyl-P-Hydroxybenzoate,(S)', 'BDBM23448', 'FEMA 2203', 'NSC8475', 'Butyl parahydroxybenzoate (JP15)', 'Butyl parahydroxybenzoate (JP17)', 'Butyl 4-hydroxybenzoate, >=99%', 'HMS1570D10', 'HMS2094A21', 'HMS2097D10', 'HMS2220G15', 'HMS3327P04', 'HMS3714D10', 'Pharmakon1600-01505995', 'HY-B1431', 'NSC-8475', 'Tox21_110393', 'Tox21_201785', 'Tox21_300332', 'NSC759303', 'p-Hydroxybenzoic acid, n-butyl ester', 's4584', 'BUTYL HYDROXYBENZOATE [MART.]', 'AKOS000121421', 'BUTYL HYDROXYBENZOATE [WHO-DD]', 'Tox21_110393_1', 'BUTYL PARAHYDROXYBENZOATE [JAN]', 'CCG-213596', 'CS-4783', 'DB14084', 'NSC-759303', 'BUTYL P-HYDROXY BENZOATE [FHFI]', 'Butyl 4-Hydroxybenzoate (Butyl Paraben)', 'NCGC00016354-01', 'NCGC00016354-02', 'NCGC00016354-04', 'NCGC00016354-05', 'NCGC00016354-06', 'NCGC00016354-07', 'NCGC00016354-11', 'NCGC00091142-01', 'NCGC00091142-02', 'NCGC00254294-01', 'NCGC00259334-01', 'AC-34535', 'AS-14309', 'SY032891', 'SBI-0206946.P001', 'Butyl 4-hydroxybenzoate, >=99.0% (GC)', 'DS-010619', 'AB00513951', 'B3771', 'H0210', 'NS00010637', 'EN300-21566', 'BUTYL PARAHYDROXYBENZOATE [EP IMPURITY]', 'BUTYL PARAHYDROXYBENZOATE [EP MONOGRAPH]', 'D01420', 'AB00513951_09', 'A844895', 'Q3302873', 'SR-01000389296-1', 'SR-01000389296-3', 'W-100204', 'BRD-K08287586-001-03-6', 'BRD-K08287586-001-08-5', 'Butyl 4-hydroxybenzoate, SAJ first grade, >=99.0%', 'PROPYL HYDROXYBENZOATE IMPURITY D [EP IMPURITY]', 'Z291799028', 'METHYL PARAHYDROXYBENZOATE IMPURITY D [EP IMPURITY]', 'InChI=1/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H', 'Butyl Paraben-[d9]', 'FT-0623315', 'A16382', 'Butyl parahydroxybenzoate; Butyl paraben; Butyl 4-hydroxybenzoate', 'Butyl 4-hydroxybenzoate', 'Butylparaben', '94-26-8']	194.094294	1.83198	negative	mcebio	pluskal_mce_1D3_A16_id
HAPHEBPGIQHYHN-UHFFFAOYSA-N	HAPHEBPGIQHYHN	O=C1NC(=O)C(Cc2c[nH]c3c2cccc3Cl)N1	O=C1NC(=O)C(Cc2c[nH]c3c2cccc3Cl)N1	Necroptosis-IN-1	['Necroptosis-IN-1', '1391980-92-9', '5-((7-chloro-1H-indol-3-yl)methyl)imidazolidine-2,4-dione', '5-[(7-chloro-1H-indol-3-yl)methyl]imidazolidine-2,4-dione', '2,4-Imidazolidinedione, 5-[(7-chloro-1H-indol-3-yl)methyl]-', 'SCHEMBL15045785', 'AKOS040759769', 'MS-23719', 'HY-135826', 'CS-0114284', 'G17484', '5-(7-chloro-1h-indol-3-ylmethyl)imidazolidine-2,4-dione', 'Necroptosis-IN-1', 'Necroptosis-IN-1', '1391980-92-9']	263.046154	1.0886700000000002	missing	mcebio	pluskal_mce_1D3_A16_id
UTYVDVLMYQPLQB-UHFFFAOYSA-N	UTYVDVLMYQPLQB	O=C(O)CNC(=O)Cc1ccccc1	O=C(O)CNC(=O)Cc1ccccc1	Phenaceturic acid	['Phenaceturic acid', 'Phenylacetylglycine', '500-98-1', 'N-Phenylacetylglycine', '2-(2-Phenylacetamido)Acetic Acid', 'Phenacetylglycine', 'N-(Phenylacetyl)glycine', 'N-Phenacetylglycine', 'Phenylac-Gly-OH', 'Glycine, N-(phenylacetyl)-', '2-[(2-phenylacetyl)amino]acetic acid', 'Phenyl-ac-Gly-OH', 'CHEBI:27480', 'O134PDX2SP', 'NSC-92778', 'NSC-408424', '((phenylacetyl)amino)acetic acid', '[(Phenylacetyl)amino]acetic acid', '[(phenylacetyl)amino]acetate', 'Phenaceturate', 'phenylacetyl glycine', 'EINECS 207-916-1', 'NSC 408424', 'PHENATURIC ACID', 'AI3-23422', 'Maybridge3_000983', 'N-(phenylacetyl)-Glycine', 'bmse000658', 'Epitope ID:161307', 'UNII-O134PDX2SP', 'Cambridge id 5117723', 'phenylacetylamino-acetic acid', 'Oprea1_379108', 'Oprea1_678863', 'CBDivE_012851', 'SCHEMBL196523', 'CHEMBL458497', '2-2-Phenylacetamido acetic acid', 'DTXSID40198177', 'N-(2-PHENYLACETYL)GLYCINE', 'HMS1433M15', 'Phenaceturic Acid;Phenacetylglycine', '[(Phenylacetyl)amino]acetic acid #', 'NSC92778', 'MFCD00021744', 'NSC408424', 's6051', 'AKOS000199180', 'CS-W015777', 'FD21616', 'GLYCINE, N-(2-PHENYLACETYL)-', 'HY-W015061', 'IDI1_012370', 'AS-49136', 'NS00014899', 'P0131', 'EN300-07676', 'C05598', 'A871664', 'Q26699299', 'Z56963417', 'N-(2-Phenylacetyl)glycine, analytical reference material', 'ALBB-019765', 'FT-0673692', 'Phenaceturic acid', '2-(2-Phenylacetamido)acetic acid', '500-98-1']	193.073893	0.3751899999999995	negative	mcebio	pluskal_mce_1D3_A17_id
RGLYKWWBQGJZGM-ISLYRVAYSA-N	RGLYKWWBQGJZGM	CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1	diethylstilbestrol	"['diethylstilbestrol', '56-53-1', 'Stilbestrol', 'Stilboestrol', 'Distilbene', 'Agostilben', 'Estrobene', 'Estromenin', 'Stilbetin', 'Stilboestroform', 'Antigestil', 'Palestrol', 'Synestrin', 'Vagestrol', 'Fonatol', 'Menostilbeen', 'Oestrogenine', 'Oestromensyl', 'Oestromienin', 'Stilbestrone', 'Synthoestrin', 'Comestrol', 'Cyren A', 'Domestrol', 'Dyestrol', 'Estrosyn', 'Grafestrol', 'Iscovesco', 'Microest', 'Milestrol', 'Oestromenin', 'Pabestrol', 'Sexocretin', 'Stilboefral', 'Stilbofolin', 'Synthofolin', 'Syntofolin', 'Diastyl', 'Makarol', 'Micrest', 'Serral', 'Stilkap', 'Bufon', 'Cyren', 'Desma', 'Sibol', 'OeKolp', ""Dawe's destrol"", 'Hi-Bestrol', 'Di-Estryl', 'Dietilestilbestrol', 'Neo-Oestranol I', 'Rumestrol 1', 'Rumestrol 2', 'Stil-Rol', 'Acnestrol', 'Climaterine', 'Dibestrol', 'Dicorvin', 'Gynopharm', 'Idroestril', 'Oestromensil', 'Oestromon', 'Protectona', 'Sedestran', 'Sintestrol', 'Stibilium', 'Tylosterone', 'Comestrol estrobene', 'Stilbol', 'Diethylstilboesterol', 'Oestrol vetag', 'trans-Diethylstilbestrol', 'DiBestrol 2 Premix', 'Bio-des', 'Estilbin MCO', '(E)-Diethylstilbestrol', 'STIL', 'DES', 'Diethylstilbesterol', 'neo-Oestranol 1', 'Tampovagan stilboestrol', ""Dibestrol '2' premix"", 'trans-Diethylstilbesterol', 'Synthestrin', '(E)-3,4-Bis(4-hydroxyphenyl)-3-hexene', 'trans-Diethylstilboesterol', 'DES (synthetic estrogen)', ""(E)-4,4'-(hex-3-ene-3,4-diyl)diphenol"", 'Stilbestrol, diethyl-', 'New-Estranol 1', 'Diethylstilbestrolum', 'Percutatrine oestrogenique iscovesco', ""4,4'-Dihydroxydiethylstilbene"", 'Rcra waste number U089', '6898-97-1', 'NSC-3070', 'diethylstilbestrol (DES)', '4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol', ""Phenol, 4,4'-[(1E)-1,2-diethyl-1,2-ethenediyl]bis-"", ""4,4'-(3E)-hex-3-ene-3,4-diyldiphenol"", 'Stilbestro', ""(E)-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol"", ""Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-"", ""trans-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol"", ""4,4'-Dihydroxy-alpha,beta-diethylstilbene"", ""alpha,alpha'-Diethyl-(E)-4,4'-stilbenediol"", 'trans-Diethyl Stilbestrol', 'CHEMBL411', ""4,4'-(Hex-3-ene-3,4-diyl)diphenol"", '731DCA35BT', ""Phenol 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-"", 'Tampovagan', 'Destrol', 'DTXSID3020465', 'CHEBI:41922', 'Estril', 'cis-Des', "".alpha.,.alpha.'-Diethylstilbenediol"", '4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol', 'Diethyl stilbestrol', 'E-Diethylstilbestrol', 'strobene', 'Diaethylstilboestrolum', 'NCGC00090749-04', 'Estrogenine', 'Stilbestroform', 'cis-Diethylstilbesterol', '3,4-Bis(p-hydroxyphenyl)-3-hexene', 'Dietilstilbestrolo', "".alpha.,.alpha.'-Diethyl-(E)-4,4'-stilbenediol"", 'Dietilstilbestrolo [DCIT]', 'DTXCID10465', 'Dietilestilbestrol [Spanish]', ""4,4'-Stilbenediol, .alpha.,.alpha.'-diethyl-, (E)-"", 'DTXCID1020770', ""Phenol, 4,4'-((1E)-1,2-diethyl-1,2-ethenediyl)bis-"", ""alpha,alpha'-Diethylstilbenediol"", 'Diethylstilbestrolum [INN-Latin]', 'Dietilestilbestrol [INN-Spanish]', 'MFCD00002373', 'Stilbestrol (TN)', 'MG 137', 'SMR000058263', 'CCRIS 240', 'CAS-6898-97-1', '(Z,E)-Diethylstilbestrol', ""Estilbin ''MCO''"", 'HSDB 3060', 'SR-01000745070', 'EINECS 200-278-5', 'RCRA waste no. U089', 'DTXSID3040770', 'BRN 2056095', 'UNII-731DCA35BT', 'Bertrol', 'Diethylstilbestrol (USP/INN)', 'TRANS-DIETHYSTILBESTEROL', ""cis-alpha,alpha'-Diethyl-4,4'-stilbenediol"", ""4,4'-(3-HEXENE-3,4-DIYL)DIPHENOL"", '3erd', 'CAS-56-53-1', 'Diethylstilbestrol [USP:INN:BAN]', ""4,4'-Stilbenediol, alpha,alpha'-diethyl-, (E)-"", 'Prestwick_1070', ""(Z)-4,4'-(1,2-Diethyl-1,2-ethylenediyl)bisphenol"", ""Phenol, 4,4'-(1,2-diethyl-1,2-ethylenediyl)bis-, (Z)-"", 'Diethylstilbestrol [Nonsteroidal oestrogens]', 'Prestwick2_000756', 'Prestwick3_000756', 'Spectrum5_000799', ""4, 2,2'-diethyl-"", 'SCHEMBL9223', 'BSPBio_000772', 'BSPBio_002201', ""4,4'-Stilbenediol, alpha,alpha'-diethyl-, (Z)-"", 'MLS000028447', 'MLS002174252', 'MLS002222298', 'BIDD:ER0159', 'SPECTRUM1500244', 'DIETHYLSTILBESTROL [MI]', 'BPBio1_000850', 'GTPL2801', ""trans-.alpha.,4'-stilbenediol"", '4, .alpha.,.alpha.-diethyl-', 'DIETHYLSTILBESTROL [INN]', '4-[(E)-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol', 'REGID_for_CID_448537', 'BDBM20625', 'CHEBI:92795', 'DIETHYLSTILBESTROL [HSDB]', 'DIETHYLSTILBESTROL [IARC]', 'HMS501J21', 'RGLYKWWBQGJZGM-ISLYRVAYSA-', ""4, .alpha.,.alpha.'-diethyl-"", 'DIETHYLSTILBESTROL [VANDF]', 'NSC3070', 'WLN: QR DY2&UY2&R DQ', ""3,4'-Dihydroxyphenyl)hex-3-ene"", 'DIETHYLSTILBESTROL [MART.]', 'HMS1570G14', 'HMS1920G08', 'HMS2090C14', 'HMS2091M18', 'HMS2097G14', 'HMS2232N11', 'HMS3650A09', 'HMS3714G14', 'Pharmakon1600-01500244', '3-Hexene,4-bis(p-hydroxyphenyl)-', 'DIETHYLSTILBESTROL [USP-RS]', 'DIETHYLSTILBESTROL [WHO-DD]', 'NSC 3070', 'Tox21_111005', 'Tox21_202407', 'Tox21_300526', 'CCG-38961', 'Diethylstilbestrol, >=99% (HPLC)', 'NSC756736', 's1859', 'AKOS005111142', 'DIETHYLSTILBESTROL (diethylstilbestr', 'Tox21_111005_1', '4,2-Diethyl-1,2-ethenediyl)bisphenol', 'DB00255', 'NSC-756736', 'DIETHYLSTILBESTROL [ORANGE BOOK]', 'IDI1_000519', 'DIETHYLSTILBESTROL [EP MONOGRAPH]', 'NCGC00090749-01', 'NCGC00090749-02', 'NCGC00090749-03', 'NCGC00090749-05', 'NCGC00090749-06', 'NCGC00090749-07', 'NCGC00090749-08', 'NCGC00090749-09', 'NCGC00090749-12', 'NCGC00090749-15', 'NCGC00254539-01', 'NCGC00259956-01', ""4, .alpha.,.alpha.'-diethyl-, (E)-"", 'AS-13377', 'DIETHYLSTILBESTROL [USP MONOGRAPH]', 'HY-14598', 'LS-14649', 'BOVINE MUSCLE (diethylstilbestrol blank)', 'SBI-0051346.P003', '3,4-Bis(p-hydroxyphenyl)-3-hexene, trans', 'CS-0369240', 'D0526', 'NS00010902', 'SW197137-4', "".alpha.,.alpha.'-Diethyl-4,4'-stilbenediol"", '3,4-(Di-4-hydroxyphenyl)hex-3-ene, (E)-', '3-Hexene,3,4-bis(p-hydroxyphenyl)-, (E)-', ""4,4'-Dihydroxy-.alpha.,.beta.-diethylstilbene"", 'C07620', 'D00577', 'D81873', 'EN300-120642', 'EN300-1268179', 'A831077', 'Q423989', 'SR-01000745070-3', 'SR-01000745070-4', 'SR-01000745070-5', 'SR-01000745070-9', ""trans-.alpha.,.alpha.'-Diethyl-4,4'-stilbenediol"", ""trans-.alpha.,.alpha.'-diethyl-4-4'-stilbenediol"", ""4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol, trans"", ""4,4'-Stilbenediol, .alpha.,.alpha.-diethyl-, (E)-"", ""4,4'[(1E)-1,2-diethyl-1,2-ethenediyl]bis-phenol"", 'BRD-K17084514-001-01-7', 'BRD-K45330754-001-09-2', 'Diethylstilbestrol, VETRANAL(TM), analytical standard', ""Phenol,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-"", 'Z2568587997', 'Diethylstilbestrol, European Pharmacopoeia (EP) Reference Standard', 'Diethylstilbestrol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+', 'STK366318', '3,4-Bis(4-hydroxyphenyl)-3-hexene', 'diethylstilbestrol', 'Diethylstilbestrol', '56-53-1']"	268.14633	3.794360000000003	missing	mcebio	pluskal_mce_1D3_A17_id
COKUNRYWXTVUAH-UHFFFAOYSA-N	COKUNRYWXTVUAH	CC(=O)N1CCN(CCOCc2nn(-c3cc(F)c(F)cc3)cc2)CC1	CC(=O)N1CCN(CCOCc2nn(-c3cc(F)c(F)cc3)cc2)CC1	SCHEMBL9978379	['SCHEMBL9978379', 'CHEMBL4802406', 'GTPL11343', 'EST-64454', 'compound 9k [PMID: 33237785]', 'example 39 [WO2011147910A1]', '1-(4-(2-((1-(3,4-difluorophenyl)-1H-pyrazol-3-yl)methoxy)ethyl)piperazin-1-yl)ethanone', '1950569-11-5', 'EST64454 (hydrochloride)', 'EST64454', 'EST64454 HCl', 'CHEMBL4743610', '1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;hydrochloride', 'SCHEMBL17848820', 'EX-A4748', 'BDBM50555105', 'HY-131914A', 'MS-26821', 'CS-0144561', '1-(4-(2-((1-(3,4-difluorophenyl)-1H-pyrazol-3-yl)methoxy)ethyl)piperazin-1-yl)ethan-1-one hydrochloride', 'SCHEMBL9978379', 'EST64454 (hydrochloride)', '1950569-11-5']	364.171082	1.5864799999999997	positive	mcebio	pluskal_mce_1D3_A17_id
INYYVPJSBIVGPH-QHRIQVFBSA-N	INYYVPJSBIVGPH	COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O	COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O	Sinomenine	['Sinomenine', '115-53-7', 'Kukoline', 'Cucoline', 'Coculine', 'Sabianine A', 'CCRIS 1550', 'morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (9alpha,13alpha,14alpha)-', 'CHEBI:9163', 'CHEMBL248095', '63LT81K70N', '(1R,9S,10R)-3-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one', '(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one', '(9alpha,13alpha,14alpha)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one', 'SR-05000002170', 'EINECS 204-094-6', 'BRN 0095280', 'UNII-63LT81K70N', 'Sinomenine,(S)', 'SINOMENIN', 'Sinomenine (Cucoline)', 'SINOMENINE [MI]', 'Spectrum2_001242', 'Spectrum3_001134', 'Spectrum4_001981', 'Spectrum5_001621', 'UPCMLD-DP085', '7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-9-alpha,13-alpha,14-alpha-morphinan-6-one', 'SINOMENINE [WHO-DD]', 'BSPBio_002627', 'KBioGR_002508', '5-21-13-00516 (Beilstein Handbook Reference)', 'SCHEMBL363812', 'SPECTRUM1505253', 'SPBio_001144', '4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one', 'NP51', 'UPCMLD-DP085:001', 'BCBcMAP01_000195', 'KBio3_002127', 'DTXSID00871595', 'BDBM224031', 'BCP20032', 'BDBM50241298', 'CCG-39100', 'NSC785175', 's2359', 'AKOS000265568', 'AKOS015960539', 'AKOS016023715', 'AC-8025', 'NSC-785175', '9-alpha,13-alpha,14-alpha-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-', 'SMP1_000273', 'NCGC00161641-01', 'NCGC00161641-02', 'NCGC00161641-04', 'NCGC00161641-05', 'BS-42101', 'HY-15122', 'Sinomenine 100 microg/mL in Acetonitrile', 'SNM', 'CS-0003778', 'NS00018030', 'SW219295-1', 'C09643', 'Sinomenine, 0.3 mol chloroform of crystallization', 'Q7524904', 'SR-05000002170-2', 'SR-05000002170-3', 'BRD-K83459933-001-02-1', '3-(4-Fluorophenyl)-3-(toluene-4-sulfonylamino)-propionicacid', '7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one', 'MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4-HYDROXY-3,7-DIMETHOXY-17-METHYL-, (9.ALPHA.,13.ALPHA.,14.ALPHA.)-', '(9alpha,13alpha,14alpha)-4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one hydrochloride', '6080-33-7', 'Sinomenine hydrochloride', 'Cucoline, hydrochloride', 'Cucoline Hydrochloride', 'Sinomenine HCl', '2J34HRJ45S', '9alpha,13alpha,14alpha-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride', 'NSC-76021', '(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;hydrochloride', 'NSC76021', 'NSC 76021', 'UNII-2J34HRJ45S', 'Kukoline hydrochloride', 'Sinomenin Hydrochloride', 'Sinomenine-Hydrochloride', 'Sabianine A hydrochloride', '7,8-Didehydro-3,7-dimethoxy-4-hydroxy-17-methyl-9-alpha,13-alpha,14-alpha-morphinan-6-one HCl', '9-alpha,13-alpha,14-alpha-Morphinan-6-one, 7,8-didehydro-3,7-dimethoxy-4-hydroxy-17-methyl-, hydrochloride', 'SCHEMBL4880437', 'SINOMENINE, HYDROCHLORIDE', 'ALBB-020908', 'HY-15122A', 'AKOS024258446', 'CS-8197', 'DS-9011', 'SINOMENINE HYDROCHLORIDE [WHO-DD]', 'Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride, (9alpha,13alpha,14alpha)-', 'Sinomenine hydrochloride, >=98% (HPLC)', 'S0926', 'A868887', 'Q27254812', '(9a,13a,14a)-4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one hydrochloride', '9.alpha.,14.alpha.-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride', '9alpha,13alpha,14alpha -7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one hydrochloride', 'morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (9alpha,13alpha,14alpha)-, hydrochloride', 'MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4-HYDROXY-3,7-DIMETHOXY-17-METHYL-, HYDROCHLORIDE (1:1), (9.ALPHA.,13.ALPHA.,14.ALPHA.)-', 'Morphinan-6-one,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride, 9.alpha.,13.alpha.,14.alpha.)-', 'Sinomenine', 'Sinomenine hydrochloride', '6080-33-7']	329.162708	0.9838599999999996	positive	mcebio	pluskal_mce_1D3_A17_id
UQZIYBXSHAGNOE-XNSRJBNMSA-N	UQZIYBXSHAGNOE	OCC1OC(OCC2OC(OCC3OC(OC4(CO)OC(CO)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	Stachyose	['Stachyose', 'D-Stachyose', '470-55-3', 'Lupeose', 'CHEBI:17164', 'stachyose hydrate', 'O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside', 'UNII-25VX64653N', 'Manneotetrose', 'EINECS 207-427-3', '10094-58-3', 'alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->2)-beta-D-Fruf', 'alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf', '54261-98-2', '(2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol', 'beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside', 'DTXSID30889345', '(2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6R)-6-((2R,3R,4S,5R,6R)-6-((2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy-3,4,5-trihydroxy-oxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'MFCD00149457', 'bmse000240', 'Epitope ID:150068', 'C01613', 'SCHEMBL32922', 'CHEMBL1625803', 'DTXCID601324144', '(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-', 'HY-N7910', 'MFCD00006631', 'AKOS016009597', 'NCGC00246978-01', 'CS-0138789', 'S0397', 'F77877', 'Q283435', 'GAL(alpha1->6)GAL(alpha1->6)GLC(alpha1->2beta)FRU', 'alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-alpha-D-Glc-(1->2)-beta-D-Fru', 'alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf', 'alpha-D-Gal-(1-->6)-alpha-D-Gal-(1-->6)-alpha-D-Glc-(1-->2)-beta-D-Fru', '(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-alpha-D-Glucopyranoside', 'beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-galactopyranoside', 'beta-D-Fructofuranosyl O-alpha-D-Galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside', 'beta-D-Fructofuranosyl-O-alpha-D-galactopyranosyl-(1-->6)-O-alpha-D-galactopyranosyl-(1-->6)-alpha-D-glucopyranoside', 'Stachyose hydrate from Stachys tuberifera', 'WURCS=2.0/3,4,3/[a2122h-1a_1-5][ha122h-2b_2-5][a2112h-1a_1-5]/1-2-3-3/a1-b2_a6-c1_c6-d1', 'Stachyose (tetrahydrate)', 'Stachyose tetrahydrate', 'Stachyose hydrate(1:x)', '(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;tetrahydrate', 'STACHYOSETETRAHYDRATE', 'CHEBI:183019', 's5102', 'AKOS025311600', 'CCG-270424', 'MS-31281', 'HY-113529', 'CS-0062651', 'C13982', 'W-106081', 'W-200640', 'Stachyose', 'Stachyose (tetrahydrate)', '10094-58-3']	666.221858	-9.747200000000014	both	mcebio	pluskal_mce_1D3_A17_id
NIJJYAXOARWZEE-UHFFFAOYSA-N	NIJJYAXOARWZEE	CCCC(CCC)C(=O)O	CCCC(CCC)C(=O)O	VALPROIC ACID	['VALPROIC ACID', '2-Propylpentanoic acid', '99-66-1', '2-Propylvaleric acid', 'Dipropylacetic acid', 'Depakene', 'Depakine', 'Valproate', 'Mylproin', 'Ergenyl', 'Di-n-propylacetic acid', 'Propylvaleric acid', 'Pentanoic acid, 2-propyl-', 'n-Dipropylacetic acid', '4-Heptanecarboxylic acid', 'Myproic Acid', 'Depakin', 'n-DPA', 'Di-n-propylessigsaure', 'Dipropylacetate', 'Convulex', 'Stavzor', 'Acido valproico', 'Acide valproique', 'Kyselina 2-propylvalerova', 'Acidum valproicum', '2-n-Propyl-n-valeric acid', 'Acetic acid, dipropyl-', 'Valproinsaeure', 'Avugane', 'Baceca', '2,2-di-n-propylacetic acid', 'Abbott 44090', '2-PROPYL-PENTANOIC ACID', 'Valeric acid, 2-propyl-', 'Savicol', 'Depakine chrono', 'Depakin chrono', 'Di-n-propylessigsaeure', 'Acide valproique [INN-French]', 'Acido valproico [INN-Spanish]', 'Acidum valproicum [INN-Latin]', 'Di-n-propylessigsaure [German]', 'Epilim', 'Kyselina 2-propylvalerova [Czech]', 'NSC 93819', 'VPA', 'HSDB 3582', 'pentanoic acid, 2-propyl', 'EINECS 202-777-3', 'VPA;2-Propylpentanoic Acid', 'UNII-614OI1Z5WI', 'Valproic acid extended release', 'BRN 1750447', 'PEAC', '614OI1Z5WI', 'DTXSID6023733', 'CHEBI:39867', 'AI3-10500', '2 Propylpentanoic Acid', 'Depakene (TN)', 'MFCD00002672', 'Vupral', 'CHEMBL109', '(n-C3H7)2CHCOOH', 'DTXCID803733', 'EC 202-777-3', 'NSC93819', 'Valerin', 'NSC-93819', 'Valproic acid [USAN:USP:INN:BAN]', 'NCGC00091149-01', 'Deproic', 'Alti-Valproic', 'Novo-Valproic', 'Penta-Valproic', 'Dom-Valproic', 'Med Valproic', 'Nu-Valproic', 'Valproic acid USP', 'PMS-Valproic Acid', 'VALPROIC ACID (MART.)', 'VALPROIC ACID [MART.]', 'Acide valproique (INN-French)', 'Acido valproico (INN-Spanish)', 'Acidum valproicum (INN-Latin)', 'VALPROIC ACID (USP-RS)', 'VALPROIC ACID [USP-RS]', 'Valproic acid (USP)', 'VALPROIC ACID (EP IMPURITY)', 'VALPROIC ACID [EP IMPURITY]', 'VALPROIC ACID (EP MONOGRAPH)', 'VALPROIC ACID (USP IMPURITY)', 'VALPROIC ACID [EP MONOGRAPH]', 'VALPROIC ACID [USP IMPURITY]', 'Valproic acid (USAN:USP:INN:BAN)', 'VALPROIC ACID (USP MONOGRAPH)', 'VALPROIC ACID [USP MONOGRAPH]', 'CAS-99-66-1', 'Depakote (TM)', 'SMR000499581', '2 PP (base)', 'Valproinsaure', 'Valproic', 'valproic-acid', 'Novo-divalproex', 'Sandoz valproic', 'Dom-valproate', 'Gen-divalproex', 'Apo-valproic', 'APO-divalproex', 'DOM-divalproex', 'Epival er', 'PHL-valproate', 'PMS-valproate', 'PMS-Divalproex', 'Erganyl; Stavzor', 'Dom-valproic acid', 'PHL-valproic acid', 'Epiject I.V.', '2-propyl-Pentanoate', 'Epical (TM)', 'Epilim (Salt/Mix)', 'VALPROICACID', 'Depacon (Salt/Mix)', 'Convulex (Salt/Mix)', 'Eurekene (Salt/Mix)', 'G2M-777', 'Valparin (Salt/Mix)', 'Novo-Valproic - ECC', 'Spectrum_000521', 'Divalproex (Salt/Mix)', 'Ratio-Valproic - ECC', 'Valdisoval (Salt/Mix)', '2 -propylpentanoic acid', 'di-n-propyl acetic acid', 'S(-)-4-En-valproate', 'Spectrum2_000946', 'Spectrum3_001733', 'Spectrum4_000376', 'DOM-valproic acid E.C.', 'PHL-valproic acid E.C.', 'PMS-valproic acid E.C.', 'Acidum valproicum (Latin)', 'Novo-valproic soft gel cap', 'SCHEMBL2275', 'VALPROIC ACID [MI]', 'VALPROIC ACID [INN]', 'S-2-n-Propyl-4-pentenoate', '(S)-2-propyl-4-pentanoate', 'KBioGR_000871', 'KBioGR_002277', 'KBioSS_001001', 'KBioSS_002278', 'VALPROIC ACID [HSDB]', 'VALPROIC ACID [INCI]', 'VALPROIC ACID [USAN]', 'MLS001076682', 'MLS001335927', 'MLS001335928', 'MLS002415770', 'BIDD:GT0858', 'DivK1c_000273', 'VALPROIC ACID [VANDF]', 'SPBio_000912', 'GTPL7009', 'VALPROIC ACID [WHO-DD]', 'WLN: QVY3 & 3', 'KBio1_000273', 'KBio2_001001', 'KBio2_002277', 'KBio2_003569', 'KBio2_004845', 'KBio2_006137', 'KBio2_007413', 'KBio3_002626', 'KBio3_002757', 'NIJJYAXOARWZEE-UHFFFAOYSA-', 'Valproic acid [USAN:BAN:INN]', 'NINDS_000273', 'HMS2089J06', 'HMS2231E06', 'HMS3259C18', 'HMS3370C21', 'HMS3715B15', 'HMS3885G14', 'Valproic acid, 1mg/ml in Methanol', 'BCP33204', 'VALPROIC ACID [ORANGE BOOK]', 'Tox21_111091', 'Tox21_201963', 'Tox21_300603', 'BDBM50003616', 'LMFA01020291', 's3944', 'AKOS009156895', 'Tox21_111091_1', 'Valproic Acid 1.0 mg/ml in Methanol', 'CCG-221127', 'CS-1765', 'DB00313', 'NC00584', 'SDCCGSBI-0050864.P004', 'NCGC00091149-02', 'NCGC00091149-03', 'NCGC00091149-04', 'NCGC00091149-05', 'NCGC00091149-06', 'NCGC00091149-08', 'NCGC00091149-09', 'NCGC00091149-26', 'NCGC00162288-07', 'NCGC00254365-01', 'NCGC00259512-01', 'AS-11354', 'HY-10585', 'SBI-0050864.P003', 'FT-0609289', 'FT-0675769', 'NS00010277', 'P0823', 'EN300-64925', 'A19450', 'C07185', 'D00399', 'AB00698315-06', 'Q240642', 'Q-200321', 'Sodium valproate; 2-Propylpentanoic acid sodium salt', 'SR-01000075242-7', 'F2191-0115', 'Z756391526', 'Valproic acid, European Pharmacopoeia (EP) Reference Standard', 'Valproic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)', 'Valproic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Valproic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'divalproex', 'Delepsine', 'Sprinkle', 'Valcote', 'Valparin', 'Epilex', 'Valproic Acid Semisodium Salt', 'ACT05281', 'ALBB-032973', 'STL445581', 'VPA; 2-Propylpentanoic Acid', 'VALPROIC ACID', 'Valproic acid', '99-66-1']	144.11503	2.2874	missing	mcebio	pluskal_mce_1D3_A17_id
CYXKNKQEMFBLER-UHFFFAOYSA-N	CYXKNKQEMFBLER	C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1	C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1	PERHEXILINE	['PERHEXILINE', '2-(2,2-Dicyclohexylethyl)piperidine', 'Perhexilene', '6621-47-2', '(+)-2-(2,2-Dicyclohexylethyl)piperidine', 'Perhexilinum [INN-Latin]', 'Perhexilina [INN-Spanish]', 'Piperidine, 2-(2,2-dicyclohexylethyl)-', '(-)-2-(2,2-Dicyclohexylethyl)piperidine', '39648-48-1', 'Perhexiline (INN)', 'CHEMBL75880', 'CHEBI:35553', 'KU65374X44', 'perhexilline', 'Perhexilina', 'PERHEXILINE [INN]', 'Perhexiline [INN:BAN]', '39648-47-0', '10118-35-1', 'EINECS 229-569-5', 'UNII-KU65374X44', '2-[2,2-DICYCLOHEXYLETHYL]PIPERIDINE MALEATE SALT', 'EINECS 252-426-3', 'EINECS 254-558-7', 'EINECS 254-559-2', 'Piperidine, 2-(2,2-dicyclohexylethyl)-, (2Z)-2-butenedioate (1:1)', 'Spectrum_000013', '(1)-2-(2,2-Dicyclohexylethyl)piperidine', 'PERHEXILINE [MI]', 'Prestwick0_000286', 'Prestwick1_000286', 'Prestwick2_000286', 'Prestwick3_000286', 'Spectrum2_001539', 'Spectrum3_001579', 'Spectrum4_000173', 'Spectrum5_001084', 'Oprea1_365504', 'BSPBio_000192', 'BSPBio_003118', 'KBioGR_000685', 'KBioSS_000353', 'PERHEXILINE [WHO-DD]', 'DivK1c_000542', 'SCHEMBL114894', 'SPBio_001358', 'SPBio_002411', 'BPBio1_000212', 'DTXSID7023439', 'BDBM61402', 'cid_5284439', 'KBio1_000542', 'KBio2_000353', 'KBio2_002921', 'KBio2_005489', 'KBio3_002618', 'NINDS_000542', 'HY-B1334', 'DB01074', 'IDI1_000542', 'NCGC00018261-02', 'NCGC00018261-05', '35193-73-8', 'SBI-0051794.P002', 'AB00053656', 'CS-0013087', 'NS00008350', 'D08340', '2-(2,2-dicyclohexylethyl)piperidine;maleic acid', 'AB00053656_22', 'EN300-18567360', '(+/-)-2-(2,2-DICYCLOHEXYLETHYL)PIPERIDINE', 'Q1232737', '(Z)-2-butenedioic acid;2-(2,2-dicyclohexylethyl)piperidine', '(?)-2-(2,2-Dicyclohexylethyl)piperidine', '6724-53-4', 'Perhexiline maleate', 'rac Perhexiline Maleate', 'Pexid', 'Perhexiline maleate salt', '2-(2,2-Dicyclohexylethyl)piperidine maleate', 'Perhexiline maleate [USAN]', 'Perhexilinum', 'NSC-758409', '2-(2,2-Dicyclohexylethyl)piperidine maleate (1:1)', 'Perhexiline maleate, (+)-', 'Perhexiline maleate, (-)-', 'MLS000028601', '84LEC42PQ8', '9GN57XTP25', 'K7V8Y90G0H', 'Piperidine, 2-(2,2-dicyclohexylethyl)-, maleate (1:1)', 'DTXSID1021114', 'Piperidine, 2-(2,2-dicyclohexylethyl)-, (Z)-2-butenedioate (1:1)', 'NCGC00095025-01', '(Z)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)piperidine', 'SMR000058713', 'Perhexiline maleate (USAN)', 'DTXCID201114', 'Piperidine, 2-(2,2-dicyclohexylethyl)-, (+)-, (2Z)-2-butenedioate (1:1)', 'Piperidine, 2-(2,2-dicyclohexylethyl)-, (+)-, (Z)-2-butenedioate (1:1)', 'Piperidine, 2-(2,2-dicyclohexylethyl)-, (-)-, (2Z)-2-butenedioate (1:1)', 'Piperidine, 2-(2,2-dicyclohexylethyl)-, (-)-, (Z)-2-butenedioate (1:1)', '103516-75-2', '103516-76-3', 'SMR000653478', 'CCRIS 5491', 'SR-01000000246', 'EINECS 229-775-5', '2-(2,2-DICYCLOHEXYLETHYL)PIPERIDINE 2-BUTENEDIOATE', 'UNII-K7V8Y90G0H', 'Pexsid', 'Pexsig', '2-(2,2-Dicyclohexylethyl)piperidine acid maleate', 'Prestwick_636', '2-(2,2-Dicyclohexylethyl)piperidinium hydrogen maleate', 'Opera_ID_1791', 'PERHEXILLINE MALEATE', 'CAS-6724-53-4', 'PERHEXILINUM [HPUS]', 'UNII-84LEC42PQ8', 'UNII-9GN57XTP25', 'MLS001077289', 'MLS006010628', 'SCHEMBL123149', 'SPECTRUM1503227', 'CHEMBL1334033', 'PERHEXILINE MALEATE [MI]', 'HMS501L04', 'HY-B1334A', '2-(2,2-dicyclohexylethyl)piperidine (2Z)-but-2-enedioate', 'REGID_for_CID_5284439', 'HMS1568J14', 'HMS1922K11', 'HMS2092P06', 'HMS2095J14', 'HMS2231C20', 'HMS2231N03', 'HMS3712J14', 'Pharmakon1600-01503227', 'PERHEXILINE MALEATE [MART.]', 'Tox21_111395', 'CCG-39317', 'NSC758409', 'PERHEXILINE MALEATE [WHO-DD]', 's6959', 'AKOS024285312', 'Tox21_111395_1', 'CS-7871', 'NSC 758409', 'NCGC00018261-06', 'NCGC00095025-02', 'NCGC00095025-03', 'NCGC00095025-04', 'Perhexiline maleate salt, >=98% (HPLC)', 'VU0239842-5', 'D05442', 'SR-01000000246-2', 'SR-01000000246-4', 'Q27282064', 'PIPERIDINE, 2-(2,2-DICYCLOHEXYLETHYL)-, MALEATE', 'PERHEXILINE', 'Perhexiline maleate', '6724-53-4']	277.27695	5.295400000000005	positive	mcebio	pluskal_mce_1D3_A17_id
QZAYGJVTTNCVMB-UHFFFAOYSA-N	QZAYGJVTTNCVMB	NCCc1c[nH]c2c1cc(O)cc2	NCCc1c[nH]c2c1cc(O)cc2	serotonin	['serotonin', '5-HYDROXYTRYPTAMINE', '50-67-9', '3-(2-Aminoethyl)-1H-indol-5-ol', 'Enteramine', 'Thrombotonin', '5-HT', 'Thrombocytin', 'Antemovis', 'Serotonine', 'Ds substance', 'Antemoqua', 'Hippophain', 'Substance DS', 'Substanz DS', '5-Hta', '1H-Indol-5-ol, 3-(2-aminoethyl)-', 'Tryptamine, 5-hydroxy-', 'Hippophaine', '3-(2-Aminoethyl)indol-5-ol', 'Indol-5-ol, 3-(2-aminoethyl)-', '3-(beta-Aminoethyl)-5-hydroxyindole', '5-Hydroxy-3-(beta-aminoethyl)indole', 'Enteramin', 'UNII-333DO1RDJY', 'EINECS 200-058-9', '333DO1RDJY', 'BRN 0143524', 'CHEBI:28790', '3-(2-Amino-ethyl)-1H-indol-5-ol', 'DTXSID8075330', '3-(.beta.-Aminoethyl)-5-hydroxyindole', 'SEROTONIN (MART.)', 'SEROTONIN [MART.]', '[3H]-5-HT', '5 Hydroxytryptamine', '5-hydroxytryptamin', '5-Hydroxytriptamine', 'Serotonin1543', '5-Hydroxyltryptamine', '5-hydroxy-tryptamine', 'Enteramin; Enteramine', '5-hydroxyl tryptamine', 'GTPL5', 'SEROTONIN [MI]', 'CHEMBL39', 'Prestwick0_000481', 'Prestwick1_000481', 'Prestwick2_000481', 'Prestwick3_000481', 'Lopac-H-9523', '5-Hydroxytryptamine;5-HT', 'Biomol-NT_000083', 'bmse000757', 'SCHEMBL1495', 'SEROTONIN [WHO-DD]', 'Lopac0_000607', 'Oprea1_712368', 'BSPBio_000341', 'BSPBio_001112', 'KBioGR_000452', 'KBioGR_002472', 'KBioSS_000452', 'KBioSS_002479', '5-22-12-00016 (Beilstein Handbook Reference)', 'Serotonin, analytical standard', 'SPBio_002262', '5-Hydroxytryptamine, free base', 'BPBio1_000377', 'BPBio1_001079', 'DTXCID4040765', 'BCBcMAP01_000198', 'BDBM10755', 'KBio2_000452', 'KBio2_002472', 'KBio2_003020', 'KBio2_005040', 'KBio2_005588', 'KBio2_007608', 'KBio3_000843', 'KBio3_000844', 'KBio3_002950', 'cMAP_000059', '3-(b-Aminoethyl)-5-hydroxyindole', '5-Hydroxy-3-(b-aminoethyl)indole', 'Bio1_000450', 'Bio1_000939', 'Bio1_001428', 'Bio2_000396', 'Bio2_000876', 'HMS1362H13', 'HMS1792H13', 'HMS1990H13', 'HMS3403H13', '3-(2-Aminoethyl)-1H-indol-5-o', 'MFCD00055054', 'PDSP1_001512', 'PDSP2_001496', 'STK503758', 'AKOS001484724', '3-(2-Aminoethyl)-1H-indol-5-ol #', 'CCG-204696', 'DB08839', 'SDCCGSBI-0050589.P002', '5-Hydroxy-3-(.beta.-aminoethyl)indole', 'IDI1_002151', 'SMP1_000272', '5-hydroxy tryptamine creatinine disulfate', 'NCGC00015525-01', 'NCGC00015525-02', 'NCGC00015525-03', 'NCGC00015525-04', 'NCGC00015525-05', 'NCGC00015525-06', 'NCGC00015525-07', 'NCGC00015525-08', 'NCGC00015525-09', 'NCGC00015525-19', 'NCGC00142449-01', 'NCGC00142449-02', 'NCGC00142449-03', 'NCGC00142449-04', 'NCGC00142449-05', 'AS-75772', 'CAS-153-98-0', 'DB-051820', 'NS00007188', '14C-5-hydroxy tryptamine creatinine disulfate', 'C00780', 'EN300-120141', 'H-8000', 'A828245', 'L000078', 'Q167934', '6F7FD5B4-A558-45F0-A20A-2D068A3EFE6A', '2-imino-1-methylimidazolidin-4-one; 3-(2-aminoethyl)-1H-indol-5-ol; bis(sulfuric acid)', '1094000-36-8', 'ALBB-006183', 'FT-0631212', '153-98-0', 'Serotonin hydrochloride', '5-Hydroxytryptamine hydrochloride', 'Serotonin HCl', '3-(2-aminoethyl)-1H-indol-5-ol hydrochloride', '1H-Indol-5-ol, 3-(2-aminoethyl)-, monohydrochloride', '5-Hydroxytryptamine HCl', '3-(2-aminoethyl)-1H-indol-5-ol;hydrochloride', '5-HT hydrochloride', 'MFCD00012686', 'GKN429M9VS', 'Serotonin hydrochloride(5-HT)', 'CHEMBL535832', '2-(5-hydroxy-1H-indol-3-yl)ethylazanium;chloride', 'SMR000875214', 'Prestwick_447', 'CCRIS 4420', 'SR-01000075577', 'UNII-GKN429M9VS', '5-Hydroxytryptamine hydrochioride', 'Serotonin, HCl', '3-(2-Aminoethyl)-5-hydroxyindole hydrochloride', '3-(2-aminoethyl)indol-5-ol, chloride', '5-Hydroxytrptamine HCl', '5-HT HCl', 'MLS001332607', 'MLS001332608', 'MLS002153834', 'SCHEMBL379650', 'Serotonin hydrochloride, powder', '3-(2-AMINO-ETHYL)-1H-INDOL-5-OL HYDROCHLORIDE', 'DTXSID80165186', '5-hydroxy tryptamine hydrochloride', 'CHEBI:181195', 'HMS1569B03', '3-(2-Aminoethyl)indol-5-ol HCl', 'BCP20357', 'HY-B1473', 'EINECS 244-464-4', 'SEROTONIN HYDROCHLORIDE [MI]', 'Tox21_500607', 's4244', '5-Hydroxytryptamine Hydrochloride,(S)', 'AKOS016010442', 'CCG-214216', 'GS-3130', 'LP00607', '3-(2-Aminoethyl)-1H-indol-5-ol HCl', 'NCGC00093982-01', 'NCGC00093982-02', 'NCGC00261292-01', 'SY061788', '3-(2-Aminoethyl)indol-5-ol hydrochloride', 'DB-043206', 'CS-0013171', 'EU-0100607', 'FT-0631852', 'S0370', 'SW196666-3', 'A16699', 'H 9523', 'H-8140', '3-(2-aminoethyl)-1H-indol-5-ol, hydrochloride', '3-(2-aminoethyl)-1H-indol-5-ol;hydrochloride.', 'EN300-1590677', 'A809482', '5-Hydroxytryptamine hydrochloride;5-HT hydrochloride', 'SR-01000075577-1', 'SR-01000075577-5', 'Q27279146', '3-(2-Aminoethyl)-1H-indol-5-ol hydrochloride (1:1)', 'Z1741979085', '21591-86-6', '5-Hydroxytryptamine hydrochloride; 5-HT hydrochloride', 'serotonin', 'Serotonin hydrochloride', '153-98-0']	176.094963	0.4291599999999999	missing	mcebio	pluskal_mce_1D3_A17_id
HHZIURLSWUIHRB-UHFFFAOYSA-N	HHZIURLSWUIHRB	Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1	Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1	Nilotinib	['Nilotinib', '641571-10-0', 'Tasigna', 'AMN107', 'AMN 107', 'AMN-107', 'nilotinibum', 'Nilotinib free base', 'Nilotinib (AMN-107)', '4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl)benzamide', 'NSC-747599', '4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide', 'CHEBI:52172', 'HSDB 7842', 'UNII-F41401512X', 'MFCD09833716', '4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide', '4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide', 'CHEMBL255863', 'DTXSID5042663', 'F41401512X', 'EC 700-544-5', '641571-10-0 (free base)', 'NSC747599', 'NSC 747599', '4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzamide', '4-Methyl-N-(3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide', 'NILOTINIB (MART.)', 'NILOTINIB [MART.]', 'NILOTINIB (USP-RS)', 'NILOTINIB [USP-RS]', '4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-{(4-(pyridin-3-yl)pyrimidin-2-yl)amino}benzamide', 'benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-', 'N-(3-(3-(1H-Imidazolyl)propoxy)phenyl)-4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzamide', 'Nilotinib & its intermediates', '4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide', '4-METHYL-N-(3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)PHENYL)-3-((4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO)BENZAMIDE', 'Benzamide, 4-methyl-N-((3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-', 'BENZAMIDE, 4-METHYL-N-(3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)PHENYL)-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-', 'Nilotinib,AMN107,Tasigna;4-methyl-N-(3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)benzamide', 'SMR002544680', 'Nilotinib [USAN]', 'C28H22F3N7O', 'Nilotinib [USAN:INN:BAN]', 'Nilotinib- Bio-X', '3gp0', 'NILOTINIB [INN]', 'NILOTINIB [MI]', 'AMN 107 Base Form', 'Nilotinib (USAN/INN)', 'NILOTINIB [HSDB]', 'NILOTINIB [VANDF]', 'NILOTINIB [WHO-DD]', 'SCHEMBL7901', 'NILOTINIB [EMA EPAR]', 'MLS003915611', 'MLS006010160', 'GTPL5697', 'DTXCID3022663', 'L01XE08', 'BCPP000149', 'HMS3244A13', 'HMS3244A14', 'HMS3244B13', 'HMS3295A23', 'HMS3654M07', 'HMS3748E11', 'BCP01367', 'EX-A8380', 'AC-647', 'BDBM50237710', 'NSC800804', 's1033', 'AKOS005063561', 'BCP9000989', 'CCG-264784', 'CS-0102', 'DB04868', 'NSC-800804', 'SB17315', 'NCGC00183285-01', 'NCGC00183285-03', 'NCGC00183285-04', 'NCGC00183285-09', 'NCGC00183285-15', '4-Methyl-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide', '4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)-phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide', 'AS-16214', 'BN164654', 'HY-10159', 'SY024415', 'AM20090651', 'NS00000665', 'SW218083-2', 'D08953', 'N-8207', 'AB01273978-01', 'AB01273978-02', 'AB01273978_03', 'EN300-7381984', 'A834657', 'Q412327', 'SR-01000931150', 'Q-101348', 'SR-01000931150-2', 'BRD-K81528515-001-04-7', 'Z1741976994', '1353151-22-0', '4-Methyl-N-[3-(4-methyl-1-imidazolyl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridyl)-2-pyrimidyl]amino]benzamide', '4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide', '4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4 -pyridin-3-ylpyrimidin-2-yl)amino]benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino] benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-(3-pyridyl)pyrimidin-2-yl]amino]benzamide', 'Benzamide, 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-', 'Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]- (9CI)', 'Nilotinib(AMN-107)', 'FT-0654026', 'EC-000.2344', '923288-90-8', 'Nilotinib (monohydrochloride monohydrate)', 'Nilotinib hydrochloride monohydrate', 'Nilotinib monohydrochloride monohydrate', 'Nilotinib HCl monohydrate', 'Nilotinib HCl hydrate', 'Nilotinib hydrochloride hydrate', '923288-90-8 (HCl hydrate)', 'Nilotinib hydrochloride hydrate [JAN]', 'AMN107 (monohydrochloride monohydrate)', '5JHU0N1R6K', 'Nilotinib hydrochloride monohydrate [Orange Book]', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride', '4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide hydrochloride hydrate', 'Benzamide, 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-, hydrochloride, hydrate (1:1:1)', 'Nilotinib (as hydrochloride)', 'Nilotinib hydrochloride hydrate (JAN)', '4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-benzamide, monohydrochloride, monohydrate', 'NILOTINIB HYDROCHLORIDE [WHO-DD]', 'UNII-5JHU0N1R6K', 'Tasigna (TN)', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide,hydrate,hydrochloride', 'SCHEMBL235245', 'CHEMBL1201740', 'DTXSID00238967', 'BCP11142', 'HY-10159A', 'MFCD18251359', 's4895', 'CF-0252', 'CS-1212', '4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-benzamide hydrochloride hydrate', '4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}benzamide hydrochloride hydrate', 'AC-28467', 'FT-0700805', 'Nilotinib hydrochloride monohydrate [WHO-DD]', 'D06413', 'NILOTINIB HYDROCHLORIDE MONOHYDRATE [MI]', 'A860109', 'Q27262451', 'NILOTINIB HYDROCHLORIDE MONOHYDRATE [EP MONOGRAPH]', '4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide monohydrochloride monohydrate', 'Nilotinib', 'Nilotinib (monohydrochloride monohydrate)', '923288-90-8']	529.183793	4.4251400000000025	both	mcebio	pluskal_mce_1D3_A17_id
APKFDSVGJQXUKY-INPOYWNPSA-N	APKFDSVGJQXUKY	CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O	amphotericin b	['amphotericin b', '1397-89-3', 'Amphotericin', 'Amphotericine B', 'Halizon', 'Fungizone', 'Ampho-Moronal', 'Amphotericinum B', 'Amphocin', 'Amphotec', 'Fungilin', 'Amfotericina B', 'AMPH-B', 'Amphozone', 'Liposomal Amphotericin B', 'Ambisome', 'Abelcet', 'Amphotocerin', 'Abelecet', 'ABLC', 'Ambil', 'Amphotericin-B', 'Anfotericine B', 'Amphotericin B liposome', 'Mysteclin-F', 'UNII-7XU7A7DROE', '7XU7A7DROE', 'NSC 527017', 'CCRIS 5963', 'CHEBI:2682', 'HSDB 3008', 'amphotericin B liposomal', 'Amphotericin B (85%)', 'EINECS 215-742-2', 'MFCD00877763', 'NS 718', 'BRN 0078342', 'ABELCET, LIPOSOMAL AMPHOTERICIN B', 'Fungisone', 'AI3-26528', 'Amfotericina B [INN-Spanish]', 'Amphotericine B [INN-French]', 'Amphotericinum B [INN-Latin]', 'DTXSID9022601', 'Amphotericin B [USP:INN:JAN]', '5-18-10-00525 (Beilstein Handbook Reference)', 'NSC-527017', '(1R-(1R*,3S*,5R*,6R*,9R*,11R*,15S*,16R*,17R*,18S*,19E,21E,23E,25E,27E,29E,31E,33R*,35S*,36R*,37S*))-33-((3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '14,39-Dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,2 7,29,31-heptaene-36-carboxylic acid, 33-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-(1R-(1R*,3S*,5R*,6R*,9R*,11R*,15S*,16R*,17R*,18S*,19E,21E,23E, 25E-27E,29E,31E,33R*,35S*,36R*,37S*))-', 'Amfotericina B (INN-Spanish)', 'Amphotericine B (INN-French)', 'Amphotericinum B (INN-Latin)', 'AMPHOTERICIN B (MART.)', 'AMPHOTERICIN B [MART.]', 'AMPHOTERICIN B (USP-RS)', 'AMPHOTERICIN B [USP-RS]', 'Amphotericin B (USP:INN:JAN)', 'Amphomoronal', 'Amphortericin B', 'AMPHOTERICIN B (EP MONOGRAPH)', 'AMPHOTERICIN B [EP MONOGRAPH]', 'NSC527017', 'AMPHOTERICIN B (USP MONOGRAPH)', 'AMPHOTERICIN B [USP MONOGRAPH]', 'IAB', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(((2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', 'Amphotericin B trihydrate', 'DTXCID802601', 'Funganiline', 'Fungisome', 'Amphotericin BETA', 'Fungizone (TN)', 'NCGC00090808-01', 'Amphotec (TN)', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid', 'AmBisome (TN)', 'Amp B', 'AMPHOTERACIN B', 'Amphotericin b, liposome', 'Prestwick3_000410', 'Amphotericin B solubilized', 'Amphotericin B (~80%)', 'AMPHOTERICIN B [MI]', 'SCHEMBL17973', 'AMPHOTERICIN B [INN]', 'AMPHOTERICIN B [JAN]', 'BSPBio_000340', 'AMPHOTERICIN B [HSDB]', 'BIDD:GT0351', 'AMPHOTERICIN B [VANDF]', 'BPBio1_000374', 'CHEMBL267345', 'NKTR-024', 'AMPHOTERICIN B [WHO-DD]', 'AMPHOTERICIN B [WHO-IP]', 'A01AB04', 'A07AA07', 'G01AA03', 'J02AA01', 'APKFDSVGJQXUKY-INPOYWNPSA-N', 'HMS2096A22', 'HMS3713A22', 'Amphotericin B (JP17/USP/INN)', 'HY-B0221', 'Amphotericin b, liposome [WHO-DD]', 'Amphotericin B, Streptomyces nodosus', 'AMPHOTERICIN B [ORANGE BOOK]', 'Amphotericin B from Streptomyces sp.', 'LMPK06000002', 's1636', 'AKOS024464746', 'AMPHOTERICIN B LIPOSOME [VANDF]', 'CCG-220410', 'DB00681', 'AMPHOTERICINUM B [WHO-IP LATIN]', '14,39-Dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid, 33-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-, (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-', 'AB00513832', 'C06573', 'D00203', 'AB00513832_02', 'Q412223', '1397-89-3, C47H73NO17', 'Amphotericin B from Streptomyces sp., ~80% (HPLC), powder', 'Amphotericin B from Streptomyces sp., BioReagent, suitable for cell culture, ~80% (HPLC)', 'Amphotericin B solubilized, powder, gamma-irradiated, BioXtra, suitable for cell culture', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(3-Amino-3,6-dideoxy-beta-D-mannopyranosyloxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-?-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-he', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-hept', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-(3-Amino-3,6-dideoxy-beta-D-mannopyranosyloxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbo', '14,39-DIOXABICYCLO(33.3.1)NONATRIACONTA-19,21,23,25,2 7,29,31-HEPTAENE-36-CARBOXYLIC ACID, 33-((3-AMINO-3,6-DIDEOXY-BETA-D- MANNOPYRANOSYL)OXY)-1,3,5,6,9,11,-17,37-OCTAHYDROXY-15,16,18-TRIMETHYL- 13-OXO-(1R-(1R*,3S*,5R*,6R*,9R*,11R*,15S*,16R*,17R*,18S*,19E,21E,23E, 25E-27E,29E,31E,33R*,35S*,36R*,37S*))-', '14,39-DIOXABICYCLO(33.3.1)NONATRIACONTA-19,21,23,25,27,29,31-HEPTAENE-36-CARBOXYLIC ACID, 33-((3-AMINO-3,6-DIDEOXY-BETA-D-MANNOPYRANOSYL)OXY)-1,3,5,6,9,11,17,37-OCTAHYDROXY-15,16,18-TRIMETHYL-13-OXO-, (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S', '14,39-DIOXABICYCLO(33.3.1)NONATRIACONTA-19,21,23,25,27,29,31-HEPTAENE-36-CARBOXYLIC ACID, 33-((3-AMINO-3,6-DIDEOXY-BETA-D-MANNOPYRANOSYL)OXY)-1,3,5,6,9,11,17,37-OCTAHYDROXY-15,16,18-TRIMETHYL-13-OXO-, (1R-(1R*,3S*,5R*,6R*,9R*,11R*,15S*,16R*,17R*,18S*,19E,21E,23E,25E,27E,29E,31E,33R*,35S*,36R*,37S*))-', 'Amphotericin B from Streptomyces sp., Vetec(TM) reagent grade, BioReagent, suitable for cell culture, ~80%', 'Amphotericin B; (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-?-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-', '23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid', 'amphotericin b', 'Amphotericin B', '1397-89-3']	923.48785	0.7117000000000053	missing	mcebio	pluskal_mce_1D3_A17_id
DJJCXFVJDGTHFX-XVFCMESISA-N	DJJCXFVJDGTHFX	O=c1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Uridine 5'-monophosphate	"[""Uridine 5'-monophosphate"", 'Uridylic acid', ""5'-URIDYLIC ACID"", '58-97-9', 'Uridine monophosphate', ""uridine-5'-monophosphate"", 'Uridine phosphate', ""Uridine 5'-phosphoric acid"", ""Uridine 5'-phosphate"", ""5'-UMP"", 'UMP', 'UMP (nucleic acid)', ""Uridine 5'-(dihydrogen phosphate)"", ""5'Uridylic acid"", 'uridylate', 'Uridylicacid', 'CHEBI:16695', 'BRN 0047486', 'UNII-E2OU15WN0N', 'EINECS 200-408-0', 'E2OU15WN0N', 'CHEMBL214393', '5-24-06-00173 (Beilstein Handbook Reference)', 'MFCD00067346', ""U 5'-P"", '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate', '{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid', 'Uridylic Acids', '2,4(1H,3H)-pyrimidinedione, 1-(5-O-phosphono-beta-D-ribofuranosyl)-', 'Acids, Uridylic', 'Acid, Uridylic', '((2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', 'U5P', ""5'-uridylic acid (8CI)(9CI)"", 'C9H13N2O9P', 'Monophosphate, Uridine', '27416-86-0', ""5'-Monophosphate, Uridine"", 'uridine-phosphate', ""URIDINE 5' MONOPHOSPHATE"", '1loq', ""5'-ridylic acid"", 'uridine-monophosphate', 'UridylsA currencyure', ""5'-Uridylic acid,"", ""uridine-5'-phosphate"", 'Uridylic acid (6CI)', '1xz8', ""Uridine 5'-phosphorate"", ""5'-Uridylate monophosphate"", 'bmse000280', 'Epitope ID:196258', 'SCHEMBL157644', 'GTPL5125', ""5'-URIDYLIC ACID [MI]"", 'DTXSID20883211', 'DJJCXFVJDGTHFX-XVFCMESISA-N', 'Uridine mono(dihydrogen phosphate)', 'URIDINE PHOSPHATE [WHO-DD]', 'BDBM50398699', 's9451', 'AKOS016009839', 'DB03685', 'NCGC00163325-01', 'AC-32138', 'AS-56739', 'BP-58611', 'HY-101981', 'CS-0022391', 'Uridine, mono(dihydrogen phosphate) (ester)', 'C00105', 'F20483', 'Uridine 5 inverted exclamation marka-monophosphate', 'W-105350', 'W-203212', 'Q27074278', '954D2AA9-0360-4F63-A7BF-63254220F1F3', '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', ""5'-\u200bUridylic acid"", ""Uridine 5'-monophosphate"", ""Uridine 5'-monophosphate"", '58-97-9']"	324.035867	-0.9351200000000004	both	mcebio	pluskal_mce_1D3_A18_id
YKGCBLWILMDSAV-SFHVURJKSA-N	YKGCBLWILMDSAV	COc1c2C(=O)CC(c3ccc(O)cc3)Oc2c(CC=C(C)C)c(O)c1	COc1c2C(=O)C[C@@H](c3ccc(O)cc3)Oc2c(CC=C(C)C)c(O)c1	70872-29-6	"['70872-29-6', '(2S)-Isoxanthohumol', '(-)-Isoxanthohumol', '(S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one', '(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one', 'YKGCBLWILMDSAV-SFHVURJKSA-N', '4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-butenyl)-, (2S)-', 'Isoxanthohumol, (-)-', 'Isoxanthohumol (sophora)', 'X4YHZ98N7Q', 'CHEMBL4160626', 'SCHEMBL14092988', 'DTXSID101045280', 'HY-N2584', 's9070', 'AKOS032949010', 'CCG-268085', 'AC-35040', 'MS-25528', '1ST179976', 'CS-0022926', 'I1065', ""(2s)-7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-dimethylallyl)-flavanone"", '(2S)-2-(4-Hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-7-oxidanyl-2,3-dihydrochromen-4-one', '4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-, (2S)-', 'Isoxanthohumol(S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one; (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one', 'Isoxanthohumol, HPLC Grade', 'MFCD00238718', 'FT-0645062', ""(2S)-4',7-Dihydroxy-5-methoxy-8-prenylflavanone"", '70872-29-6', '(2S)-Isoxanthohumol', '70872-29-6']"	354.146724	2.30783	both	mcebio	pluskal_mce_1D3_A18_id
QEHVTUCLCBXQIC-UHFFFAOYSA-N	QEHVTUCLCBXQIC	Oc1c(CNc2cc3n[nH]nc3cc2)cc(Cl)cc1Cl	Oc1c(CNc2cc3n[nH]nc3cc2)cc(Cl)cc1Cl	ic87201	['ic87201', '866927-10-8', 'IC-87201', '2-(((1H-Benzo[d][1,2,3]triazol-6-yl)amino)methyl)-4,6-dichlorophenol', '2-((1H-Benzo[d] [1,2,3]triazol-5-ylamino) methyl)-4,6-dichlorophenol', '2-[(1H-1,2,3-benzotriazol-5-ylamino)methyl]-4,6-dichlorophenol', 'CID 11771269', 'CHEMBL5184177', 'SCHEMBL16005189', 'SCHEMBL23511296', 'BCP29630', 'EX-A3400', 'AKOS032945013', 'CS-5875', 'AC-36868', 'MS-24484', 'HY-100457', 'IC-87201?', 'IC-87201; IC 87201', 'N16823', 'A935688', '2-[(2H-benzotriazol-5-ylamino)methyl]-4,6-dichlorophenol', 'IC 87201', '2-[(1H-Benzotriazol-6-ylamino)methyl]-4,6-dichlorophenol', 'ic87201', 'IC87201', '866927-10-8']	308.023166	2.25625	both	mcebio	pluskal_mce_1D3_A18_id
JCCNYMKQOSZNPW-UHFFFAOYSA-N	JCCNYMKQOSZNPW	CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1	CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1	loratadine	"['loratadine', '79794-75-5', 'Claritin', 'Alavert', 'Loratidine', 'Clarityn', 'Lisino', 'Clarityne', 'Loracert', 'Loradex', 'Bonalerg', 'Claritine', 'Fristamin', 'Histaloran', 'Lertamine', 'Lorastine', 'Loratyne', 'Civeran', 'Loranox', 'Versal', 'Aerotina', 'Alerpriv', 'Allertidin', 'Anhissen', 'Claratyne', 'Lorantis', 'Loritine', 'Lowadina', 'Polaratyne', 'Restamine', 'Sensibit', 'Biloina', 'Lesidas', 'Loradif', 'Loraver', 'Lorfast', 'Nularef', 'Optimin', 'Sanelor', 'Sohotin', 'Tadine', 'Velodan', 'Lergy', 'Pylor', 'Zeos', 'Sinhistan Dy', 'Bedix Loratadina', 'Talorat Dy', 'Sch 29851', 'Claritin Reditabs', 'Clarinase Reperabs', 'Clarityne-D', 'Sch-29851', ""Children's Claritin"", 'Loratadina', 'Loratadinum', 'Loratadinum [Latin]', 'Clarityne Dy Repetabs', 'Loratadine Redidose', 'Claritin Hives Relief', 'Bactimicina allergy', 'ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate', 'Claritin Hives Relief Reditab', 'HSDB 3578', 'UNII-7AJO3BO7QN', '7AJO3BO7QN', 'MFCD00672869', 'NSC-758628', 'Topcare childrens allergy relief', 'DTXSID2023224', 'Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-1-piperidinecarboxylate', 'CHEMBL998', 'BAY76-2211', '1398065-63-8', 'MLS000069647', 'CHEBI:6538', 'DTXCID903224', '1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-, ethyl ester', 'ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate', 'Claritin reditab', 'Loratadina [Spanish]', 'Loratadine [USAN:USP:INN:BAN]', 'Loratadinum (Latin)', 'NSC721075', 'CLARITIN-D COMPONENT LORATADINE', 'NSC 721075', 'NSC 758628', '1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester', 'NCGC00015619-09', 'LORATADINE COMPONENT OF CLARITIN-D', 'SMR000058255', 'LORATADINE (MART.)', 'LORATADINE [MART.]', 'LORATADINE (USP-RS)', 'LORATADINE [USP-RS]', '1-Piperidinecarboxylic acid,4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester', 'ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate', 'Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylate', 'ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate', 'LORATADINE (EP IMPURITY)', 'LORATADINE [EP IMPURITY]', 'LORATADINE (EP MONOGRAPH)', 'LORATADINE [EP MONOGRAPH]', 'LORATADINE (USP MONOGRAPH)', 'LORATADINE [USP MONOGRAPH]', 'Loratadine (USAN:USP:INN:BAN)', 'Claritin (TN)', 'CAS-79794-75-5', 'SR-01000075968', 'Allerclear', 'AlavertAllergy', 'Allervarx', 'Cronopen', 'Flonidan', 'Klaritin', 'Loradamed', 'ClaritinReditabs', 'Alavert Allergy', 'Loratadine Oral', 'Loratadine OD', 'loratadine tablet', 'Wal-itin', 'CounterActAllergy', 'Loratadine ODT', 'loratadine-form1', 'Children Claritin', 'Childrens Walitin', 'Claritin Chewable', 'Leader Loratadine', 'Loratadine 10mg', 'Medique Loradamed', 'Wal Itin', 'LoratadineI-p25', 'Loratadine Tablets', 'Loratadine,(S)', 'Sunmark Loratadine', 'Claritin, BSX', 'Claritin, CVP', 'ClaritinLiqui-Gels', 'Childrens Wal-itin', 'Guardian Loratadine', 'Loratadine 10 mg', 'McKesson Loratadine', 'Loratadine- Bio-X', 'Childrens Loratadine', 'LoratadineNon drowsy', 'CAREALL Loratadine', 'loratadine-form2-He', 'Live BetterLoratadine', 'Leader Allergy Relief', 'Loratadineantihistamine', 'Rexall Allergy Relief', 'Health Mart Loratadine', 'Help I Have Allergies', 'Equaline Allergy Relief', 'Spectrum_001496', 'Sunmark Loratadine ODT', 'Tocris-1944', 'Children ClaritinAllergy', 'equate childrens allergy', 'LORATADINE [MI]', 'Members Mark Aller-itin', 'Wal-itin Allergy Relief', 'Lil Drug Store Claritin', 'LORATADINE [INN]', 'LORATADINE [JAN]', 'non drowsy allergy relief', 'ALLERGY RELIEF10mg', 'Childrens Loratadine Oral', 'Loratadine Allergy Relief', 'LoratadineI-0deg(L13)', 'Opera_ID_1868', 'Spectrum2_001584', 'Spectrum3_000740', 'Spectrum4_000177', 'Spectrum5_001650', 'Healthmart Loratadine ODT', 'Lopac-L-9664', 'LORATADINE [HSDB]', 'LORATADINE [USAN]', 'LORATADINE SOFTGELS', 'caring mill allergy relief', 'LoratadineI-p80(L13)', 'Sunmarkchildrens loratadine', 'Allergy Relief Non Drowsy', 'Hy-VeeChildrens Loratadine', 'Non-Drowsy Allergy Relief', 'LORATADINE [VANDF]', 'TopCareChildrens Loratadine', 'ALLERGY RELIEF10 mg', 'childrens allergySugar Free', 'dg health childrens allergy', 'equalineChildrens Loratadine', 'L 9664', 'LoratadineI-m100(L13)', 'LoratadineI-m173(L13)', 'SCHEMBL4596', 'Care OneChildrens Loratadine', 'LORATADINE [WHO-DD]', 'welby all day allergy relief', 'Kirkland Signature Allerclear', 'Lopac0_000680', 'Oprea1_027965', 'REGID_for_CID_3957', 'BSPBio_002300', 'KBioGR_000693', 'KBioSS_001976', 'Loratadine (JAN/USP/INN)', 'Dye-Free Childrens Loratadine', 'family wellness allergy relief', 'HealthMartChildrens Loratadine', 'MLS000758260', 'MLS001148466', 'MLS001423984', 'BIDD:GT0198', 'Childrens LoratadineSugar Free', 'DivK1c_000792', 'Good SenseChildrens Loratadine', 'SPECTRUM1503712', 'Medi-First Plus Allery Relief', 'rexall allergy reliefnon drowsy', 'SPBio_001548', 'CHILDRENS LORATADINE ODT', 'TopCare Allergy Relief24 hour', 'CareOne Allergy Relief24 Hour', 'GTPL7216', 'Medi First Plus Allergy Relief', 'Best Choice Childrens Loratadine', 'First Aid Direct Allergy Relief', 'LORATADINE [ORANGE BOOK]', 'meijerChildrens 24 Hour Allergy', 'BDBM22876', 'HMS502H14', 'KBio1_000792', 'KBio2_001976', 'KBio2_004544', 'KBio2_007112', 'KBio3_001520', 'Premier ValueChildrens Loratadine', 'Claritin ChewableCool Mint Flavor', 'Equaline Childrens Allergy Relief', 'Good Neighbor Pharmacy Loratadine', 'Handy Solutions 24 Hour Allergy', 'R06AX13', 'dg health childrens allergy relief', 'NINDS_000792', 'HMS2051G11', 'HMS2090O18', 'HMS2093I15', 'HMS2235G23', 'HMS3262G21', 'HMS3268M16', 'HMS3371D13', 'HMS3393G11', 'HMS3412N06', 'HMS3654L17', 'HMS3676N06', 'HMS3714E09', 'Loratadineantihistamineantihistamine', 'Pharmakon1600-01503712', 'Good Sense childrens allergy relief', 'Loratadine 0.1 mg/ml in Methanol', 'AMY15355', 'BCP22338', 'Claritin, BSXNon-Drowsy, 24 Hour', 'Claritin, CVPNon-Drowsy, 24 Hour', 'LORATADINE ALLERGY RELIEF10mg', 'Tox21_110185', 'Tox21_301532', 'Tox21_500680', 'BBL010757', 'CCG-39362', 'DL-436', 'NSC758628', 's1358', 'STK574925', 'AKOS005499513', 'Loratadine, >=98% (HPLC), powder', 'Tox21_110185_1', 'AB06849', 'AC-2086', 'BCP9000858', 'CCG-100786', 'CS-0887', 'DB00455', 'KS-1079', 'LP00680', 'NC00036', 'NSC-721075', 'SDCCGSBI-0050659.P004', 'IDI1_000792', 'Non-Drowsy Allergy Relief, 24-7 Life', 'NCGC00015619-01', 'NCGC00015619-02', 'NCGC00015619-03', 'NCGC00015619-04', 'NCGC00015619-05', 'NCGC00015619-06', 'NCGC00015619-07', 'NCGC00015619-08', 'NCGC00015619-10', 'NCGC00015619-11', 'NCGC00015619-12', 'NCGC00015619-13', 'NCGC00015619-26', 'NCGC00023125-02', 'NCGC00023125-04', 'NCGC00023125-05', 'NCGC00023125-06', 'NCGC00023125-07', 'NCGC00255171-01', 'NCGC00261365-01', '24 / 7 Life Non-Drowsy Allergy Relief', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cycloheptal[1,2-b]pyridin-11-ylidene-1-piperidinecarboxylic acid ethyl ester', 'BL164637', 'Good Neighbor PharmacyChildrens Loratadine', 'HY-17043', 'Medicine Shoppe Loratadine Allergy Relief', 'NCI60_041473', 'SY052751', 'BCP0726000007', 'Best Choice Childrens LoratadineSugar Free', 'SBI-0050659.P003', 'Berkley and Jensen Childrens Allergy Relief', 'Childrens Non-Drowsy24-Hour Allergy Relief', 'Childrens Non-DrowsyAllergy Relief 24-Hour', 'EU-0100680', 'L0223', 'Lil Drug Store ClaritinNon-Drowsy, 24 Hour', 'NS00002063', 'SW197416-3', 'D00364', 'EN300-119520', 'AB00053224-15', 'AB00053224-16', 'AB00053224_17', 'AB00053224_18', 'SUNMARK CHILDRENS LORATADINE SRP SF GRAPE', 'L000667', 'Q424049', 'Q-100833', 'SR-01000075968-1', 'SR-01000075968-3', 'SR-01000075968-4', 'SR-01000075968-6', 'BRD-K82795137-001-02-3', 'BRD-K82795137-001-10-6', 'Z1521553845', 'Loratadine, British Pharmacopoeia (BP) Reference Standard', 'Loratadine, European Pharmacopoeia (EP) Reference Standard', 'Loratadine, United States Pharmacopeia (USP) Reference Standard', 'Loratadine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Loratadine for system suitability, European Pharmacopoeia (EP) Reference Standard', '1-Piperidenecarboxylic acid,6-duhydro-11H-benzo [5,6]cyclohepta[1,2-b]-pyridin-11-ylidene)-, ethyl ester', '11-[N-(ethoxycarbonyl)-4-piperidylidene]-8-chloro-6,11-dihydro-5H-benzo-[5,6]cyclohepta[1,2-b]pyridine', '4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene-1-piperidinecarboxylic acid ethyl ester', '4-(8-Chloro-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidine-1-carboxylic acid ethyl ester', '4-(8-chloro-5,6-dihydrobenzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylic acid ethyl ester', '8-chloro-11-(1-ethoxycarbonyl-4-piperidylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-chloro-6,11-dihydro-11-(1- ethoxycarbonyl-4-piperidylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-Chloro-6,11-dihydro-11-(1-ethoxycarbonyl-4-piperidylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidine)-1-piperidinecarboxylate', 'ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[3,4-b]pyridin-11-ylidene)piperidine-1-carboxylate', 'ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate', 'loratadine impurity c;4-(4,8-dichloro-5,6-dihydro-11h-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-1-piperidinecarboxylic acid ethyl ester', 'Loratadine-d5', 'ACT04775', 'FT-0627976', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic acid ethyl ester', 'Loratidine; SCH 29851', 'loratadine', 'Loratadine', '79794-75-5']"	382.144806	4.668960000000004	positive	mcebio	pluskal_mce_1D3_A18_id
ZSWMIFNWDQEXDT-ZESJGQACSA-N	ZSWMIFNWDQEXDT	CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4	C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4	Zoliflodacin	"['Zoliflodacin', '1620458-09-4', 'AZD0914', 'AZD-0914', 'Zoliflodacin [USAN]', 'ETX0914', 'ETX-0914', 'FWL2263R77', ""(2R,4S,4AS)-11-Fluoro-2,4-dimethyl-8-((4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl)-1,2,4,4a-tetrahydro-2'H,6H-spiro((1,2)-oxazolo(4,5-g)(1,4)oxazino(4,3-a)quinoline-5,5'-pyrimidine)-2',4',6'(1'H,3'H)-trione"", 'UNII-FWL2263R77', 'Zoliflodacin(AZD0914)', 'Zoliflodacin (USAN/INN)', 'ZOLIFLODACIN [INN]', 'Zoliflodacin(AZD0914)?', 'ZOLIFLODACIN [WHO-DD]', 'AZD 0914 - Bio-X', 'CHEMBL3544978', 'SCHEMBL15879500', 'C22H22FN5O7', 'GTPL10875', 'EXT0914', 'BDBM139376', 'DTXSID101028418', 'AZD 0914', 'EX-A2620', 'EXT-0914', 'ETX0914; AZD0914; Zoliflodacin', 'DB12817', 'AC-35757', 'BA164192', 'HY-17647', 'MS-29053', 'CS-0016917', 'NS00073429', 'D11726', 'US8889671, 5', 'Q27278240', ""(2R,4S,4aS)-11-fluoro-2,4-dimethyl-8-((S)-4-methyl-2-oxooxazolidin-3-yl)-1,2,4,4a-tetrahydro-2'H,6H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione"", ""(2R,4S,4AS)-11-fluoro-2,4-dimethyl-8-((S)-4-methyl-2-oxooxazolidin-3-yl)-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione"", ""(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione"", 'R8U', ""SPIRO(ISOXAZOLO(4,5-G)(1,4)OXAZINO(4,3-A)QUINOLINE-5(6H),5'(2'H)-PYRIMIDINE)-2',4',6'(1'H,3'H)-TRIONE, 11-FLUORO-1,2,4,4A-TETRAHYDRO-2,4-DIMETHYL-8-((4S)-4-METHYL-2-OXO-3-OXAZOLIDINYL)-, (2R,4S,4AS)-"", 'AZD0914ETX0914', ""(7S,11R,13S)-3-((4S)-2-Oxo-4-methyltetrahydrooxazole-3-yl)-9-fluoro-11,13-dimethyl-8,7-(ethanoxymethano)-7,8,1',2',3',4'-hexahydrospiro[isoxazolo[4,5-g]quinoline-6(5H),5'(6'H)-pyrimidine]-2',4',6'-trione"", 'ETX0914; AZD0914', 'Zoliflodacin', 'Zoliflodacin', '1620458-09-4']"	487.150326	-0.0416499999999981	both	mcebio	pluskal_mce_1D3_A18_id
OLQFKFSAJNUOPT-UHFFFAOYSA-N	OLQFKFSAJNUOPT	CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	Bibs 39	"['Bibs 39', '133085-33-3', 'Bibs-39', 'BIBS39', '2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid', ""4'-((2-Butyl-6-(((cyclohexylamino)carbonyl)amino)-1H-benzimidazo-1-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid"", 'NV95PEF62M', 'CHEMBL130896', ""[1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2-butyl-6-[[(cyclohexylamino)carbonyl]amino]-1H-benzimidazol-1-yl]methyl]-"", '2-(4-((2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl)methyl)phenyl)benzoic acid', ""(1,1'-BIPHENYL)-2-CARBOXYLIC ACID, 4'-((2-BUTYL-6-(((CYCLOHEXYLAMINO)CARBONYL)AMINO)-1H-BENZIMIDAZOL-1-YL)METHYL)-"", 'UNII-NV95PEF62M', 'BIBS39?', 'SCHEMBL6567316', 'DTXSID60157943', 'BCP17735', 'BDBM50035429', 'MFCD29924788', 'AKOS030526411', 'CS-5552', ""4'-((2-n-Butyl-6-cyclohexylaminocarbonylaminobenzimidazole-1-yl)methyl)biphenyl-2-carboxylic acid"", 'AC-36121', 'HY-19732', 'MS-29718', 'A888187', ""4''-[2-Butyl-6-(3-cyclohexyl-ureido)-benzoimidazol-1-ylmethyl]-biphenyl-2-carboxylic acid"", ""(1,1'-Biphenyl)-2-carboxylic acid, 4'-((2-butyl-6-(((cyclohexylamino)carbonyl)amino)-1H-benzimidazo-1-yl)methyl)-"", ""4'-({2-BUTYL-6-[(CYCLOHEXYLCARBAMOYL)AMINO]-1,3-BENZODIAZOL-1-YL}METHYL)-[1,1'-BIPHENYL]-2-CARBOXYLIC ACID"", ""4'-[[2-butyl-6-[[(cyclohexylamino)carbonyl]amino]-1H-benzimidazol-1-yl]methyl][1,1'-biphenyl]-2-carboxylic acid"", 'FT-0700165', 'A14154', ""4'-[[2-Butyl-6-(3-cyclohexylureido)-1H-benzimidazol-1-yl]methyl]-1,1'-biphenyl-2-carboxylic acid"", 'Bibs 39', 'BIBS 39', '133085-33-3']"	524.278741	5.893420000000005	both	mcebio	pluskal_mce_1D3_A18_id
UFPFGVNKHCLJJO-SSKFGXFMSA-N	UFPFGVNKHCLJJO	CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1	LCL161	['LCL161', '1005342-46-0', 'LCL-161', 'LCL 161', '(s)-n-((s)-1-cyclohexyl-2-((s)-2-(4-(4-fluorobenzoyl)thiazol-2-yl)pyrrolidin-1-yl)-2-oxoethyl)-2-(methylamino)propanamide', '(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide', 'Nvp-lcl 161', 'NVP-LCL161', '6TNS415Y3P', 'CHEMBL2431768', 'Propanamide, N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-2-thiazolyl]-1-pyrrolidinyl]-2-oxoethyl]-2-(methylamino)-, (2S)-', 'UNII-6TNS415Y3P', 'C26H33FN4O3S', '(2S)-N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-2-(methylamino)propanamide', 'PROPANAMIDE, N-((1S)-1-CYCLOHEXYL-2-((2S)-2-(4-(4-FLUOROBENZOYL)-2-THIAZOLYL)-1-PYRROLIDINYL)-2-OXOETHYL)-2-(METHYLAMINO)-, (2S)-', 'GTPL7912', 'SCHEMBL1275369', 'LCL 161 [WHO-DD]', 'EX-A533', 'CHEBI:193137', 'DTXSID501025866', 'LCL-161?', 'Propanamide, N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-2-thiazolyl]-1-pyrrolidinyl]-2-oxoethyl]-2-(methylamino)-, (2S)-;Propanamide, N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-2-thiazolyl]-1-pyrrolidinyl]-2-oxoethyl]-2-(methylamino)-, (2S)-', 'BDBM50441356', 'MFCD23160049', 'NSC772868', 's7009', 'AKOS027422741', 'CCG-269696', 'CS-1630', 'DB12085', 'NSC-772868', 'NCGC00378579-07', 'AC-32971', 'BP-25378', 'HY-15518', 'NS00073098', 'Q27079405', '(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylaminopropanamide', 'N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N(2)-methyl-L-alaninamide', 'N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide', 'J3.566.398C', 'LCL161', 'LCL161', '1005342-46-0']	500.22574	3.685570000000003	positive	mcebio	pluskal_mce_1D3_A18_id
SFOMBJIIZPCRJH-UHFFFAOYSA-N	SFOMBJIIZPCRJH	Cn1nc(-c2ccccc2)nc2-c1nc(=O)n(C)c2=O	Cn1nc(-c2ccccc2)nc2-c1nc(=O)n(C)c2=O	32502-63-9	['32502-63-9', '3-Phenyltoxoflavin', '1,6-Dimethyl-3-phenylpyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione', 'Pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione, 1,6-dimethyl-3-phenyl-', '1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione', '1,6-Dimethyl-3-phenylpyrimido[5,4-e]-1,2,4-triazine-5,7(1h,6h)-dione', '3-Phenyltoxoflavin?', 'P00002', 'Oprea1_364785', 'Oprea1_823603', 'SCHEMBL2183740', 'CHEMBL1527391', 'BDBM36527', 'DTXSID50332727', 'SFOMBJIIZPCRJH-UHFFFAOYSA-N', 'STK249719', 'AKOS000714986', 'CCG-144081', 'WAY-312482', 'NCGC00093524-01', 'NCGC00093524-02', 'NCGC00093524-03', 'MS-23804', 'HY-125759', 'CS-0094927', 'EU-0004879', 'G12589', 'MLS-0066984.0001', 'MLS-0066984.0002', 'A934229', 'D052-0163', 'Z2734817885', '1,6-dimethyl-3-phenyl-pyrimido[5,4-e][1,2,4]triazine-5,7-dione', '1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione', '1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione, 10', '1,6-Dimethyl-3-phenylpyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione #', 'Pyrimido(5,4-e)-1,2,4-triazine-5,7-(1H,6H)-dione, 3-phenyl-1,6-dimethyl-', 'Pyrimido[5,4-E]1,2,4-triazine-5,7-dione, 1,5,6,7-tetrahydro-1,6-dimethyl-3-phenyl-', '32502-63-9', '3-Phenyltoxoflavin', '32502-63-9']	269.091275	1.0805399999999998	both	mcebio	pluskal_mce_1D3_A18_id
VIQCWEGEHRBLAC-UHFFFAOYSA-N	VIQCWEGEHRBLAC	CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1	CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1	Omidenepag isopropyl	['Omidenepag isopropyl', '1187451-19-9', 'DE-117', 'Omlonti', 'G0G0H52U6K', 'UNII-G0G0H52U6K', 'Omidenepag isopropyl [USAN]', 'Propan-2-yl N-(6-((N-((4-(1H-pyrazol-1-yl)phenyl)methyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)glycinate', 'Omidenepag isopropyl (JAN)', 'Glycine, N-(6-((((4-(1H-pyrazol-1-yl)phenyl)methyl)(3-pyridinylsulfonyl)amino)methyl)-2-pyridinyl)-, 1-methylethyl ester', 'Glycine, N-[6-[[[[4-(1H-pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]-2-pyridinyl]-, 1-methylethyl ester', 'eybelis', 'OMIDENEPAG ISOPROPYL [JAN]', 'Propan-2-yl N-{6-[(N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-sulfonamido)methyl]pyridin-2-yl}glycinate', 'Eybelis (TN)', 'CHEMBL4297666', 'SCHEMBL15414827', 'TQR1222', 'DTXSID001106409', 'BCP26206', 'EX-A4371', 'BDBM50506549', 'OMIDENEPAG ISOPROPYL [WHO-DD]', 'AKOS040742334', 'AT36244', 'DB15071', 'SB18739', 'MS-29656', 'HY-111406', 'CS-0040499', 'OMDI;DE-117; DE 117; DE117', 'D10966', 'Q27896252', '1-Methylethyl 2-((6-((N-(4-(1H-pyrazol-1-yl)benzyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)amino)acetate', 'isopropyl 2-((6-((N-(4-(1H-pyrazol-1-yl)benzyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)amino)acetate', 'N-[6-[[[[4-(1H-Pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]-2-pyridinyl]glycine 1-methylethyl ester', 'propan-2-yl 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]acetate', 'Omidenepag isopropyl', 'Omidenepag isopropyl', '1187451-19-9']	520.189274	2.628850000000001	positive	mcebio	pluskal_mce_1D3_A18_id
LEZVXIZCJXKBJY-UHFFFAOYSA-N	LEZVXIZCJXKBJY	O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1	O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1	TAK-615	['TAK-615', '1664335-55-0', 'CHEMBL3986752', 'SCHEMBL16506625', 'BDBM251669', 'AKOS040759937', 'MS-27347', 'HY-117959', 'CS-0068718', 'G17542', 'US9464060, 5', '4-[[cyclopropylmethyl-[4-(2-fluorophenoxy)benzoyl]amino]methyl]benzoic acid', 'TAK-615', 'TAK-615', '1664335-55-0']	419.153286	4.279650000000004	both	mcebio	pluskal_mce_1D3_A18_id
AQIXAKUUQRKLND-UHFFFAOYSA-N	AQIXAKUUQRKLND	CN=C(NC#N)NCCSCc1c(C)[nH]cn1	CN=C(NC#N)NCCSCc1c(C)[nH]cn1	cimetidine	"['cimetidine', '51481-61-9', 'Tagamet', 'Ulcedin', 'Acinil', 'Dyspamet', 'Eureceptor', 'Gastromet', 'Tametin', 'Ulcimet', 'Cimal', 'Ulcomedina', 'Cimetag', 'Ulcedine', 'Tratul', 'Acibilin', 'Cimetum', 'Edalene', 'Ulcomet', 'Ulhys', 'Tagamet Hb', 'SKF-92334', 'Tagamet Hb 200', 'Cimetidina', 'Cimetidinum', 'Metracin', 'Valmagen', 'Brumetidina', 'Gastrobitan', 'Ulcestop', 'Evicer', 'Stomedine', 'Aciloc', '1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine', ""N-Cyano-N'-methyl-N''-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]guanidine"", 'SKF 92334', 'Cimetidinum [INN-Latin]', 'Cimetidina [INN-Spanish]', 'DRG-0150', '2-Cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine', 'CCRIS 3247', 'CHEBI:3699', 'Topcare heartburn relief', 'NSC-335308', 'HSDB 3917', '1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine', 'FPF 1002', 'EINECS 257-232-2', 'UNII-80061L1WGD', ""N-Cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine"", 'DTXSID4020329', '80061L1WGD', 'CHEMBL30', 'MFCD00133296', 'NSC 335308', 'Brumetadina', 'DTXCID40329', '2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine', ""Guanidine, N-cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-"", 'MLS000069791', '2984-61-4', '76181-71-0', 'Ulcofalk', 'Peptol', '51481-61-9 (free)', 'NSC335308', ""Guanidine, N''-cyano-N-methyl-N'-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-"", ""Guanidine, N-cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio) ethyl)-"", ""Guanidine, N-cyano-N'-methyl-N''-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-"", ""Guanidine, N-cyano-N'-Methyl-N''-[2-[[(5-Methyl-1H-iMidazol-4-yl)Methyl]thio]ethyl]-, (Z)-"", ""N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine"", 'NSC 757428', '943920-67-0', 'Cimetidine [USAN:USP:INN:BAN:JAN]', 'NCGC00015240-06', 'SMR000038895', 'Cimetidine 100 microg/mL in Acetonitrile', 'CIMETIDINE (IARC)', 'CIMETIDINE [IARC]', 'Cimetidinum (INN-Latin)', 'Cimetidina (INN-Spanish)', 'CIMETIDINE (MART.)', 'CIMETIDINE [MART.]', '(Z)-3-cyano-1-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine', '2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine', 'CIMETIDINE (USP-RS)', 'CIMETIDINE [USP-RS]', ""N-cyano-N'-methyl-N''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine"", 'CIMETIDINE (EP MONOGRAPH)', 'CIMETIDINE [EP MONOGRAPH]', ""4H-Dithieno[3,2-b :2',3'-d ]pyrrole, 4-(1-octylnonyl)-"", 'CIMETIDINE (USP MONOGRAPH)', 'CIMETIDINE [USP MONOGRAPH]', 'Cimetidine (USAN:USP:INN:BAN:JAN)', '(E)-2-cyano-1-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine', ""(Z)-N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine"", '2-CYANO-1-METHYL-3-(2-(((5-METHYLIMIDAZOL-4-YL)METHYL)THIO)ETHYL)-GUANIDINE', ""Guanidine, N''-cyano-N-methyl-N'-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-"", 'Tagamet (TN)', 'Equaline acid reducer', 'SR-01000075260', 'SR-05000001434', 'cemitidine', 'metidine', 'Cimetidin', 'Equate Cimetidine', '1-cyano-2-methyl-3-(2-((5-methyl-1H-imidazol-4-yl)methylthio)ethyl)guanidine', '1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]guanidine', '2-cyano-1-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)sulfanyl)ethyl)guanidine', '2-Cyano-1-methyl-3-(2-((5-methyl-1H-imidazol-4-yl)methylsulfanyl)ethyl)guanidine', '2-cyano-1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine', 'Cimetidine,(S)', ""N''-cyano-N-methyl-N'-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine"", ""N-cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)sulfanyl)ethyl)guanidine"", 'Prestwick_65', 'cimetidineacid reducer', 'TRATUE', ""N-Cyano-N'-Methyl-N''-(2-(((5-Methyl-1H-Imidazol-4-YL)Methyl)Thio)Ethyl) Guanidine"", 'Cimetidine (Tagamet)', 'Spectrum_000495', 'Tocris-0902', 'CIMETIDINE [MI]', 'Opera_ID_314', 'SunMark heartburn relief', 'CIMETIDINE [INN]', 'CIMETIDINE [JAN]', 'Prestwick3_000026', 'Spectrum2_000782', 'Spectrum3_001389', 'Spectrum4_000812', 'Spectrum5_001541', 'CIMETIDINE [HSDB]', 'CIMETIDINE [USAN]', 'Lopac-C-4522', 'CIMETIDINE [VANDF]', 'UPCMLD-DP029', '2-Cyano-1-methyl-3-[2-(5-methyl-1H-imidazol-4-yl-methylthio)ethyl]guanidine', 'C 4522', 'SCHEMBL1093', 'SCHEMBL1094', 'SKF-92334; Tagamet', 'Good Sense Heartburn Relief', 'CIMETIDINE [WHO-DD]', 'CIMETIDINE [WHO-IP]', 'Lopac0_000293', 'BSPBio_000091', 'BSPBio_002978', 'KBioGR_001323', 'KBioSS_000975', 'US9138393, Cimetidine', 'US9144538, Cimetidine', 'MLS001148596', 'MLS002153265', 'MLS002154178', 'DivK1c_000166', 'SPECTRUM1500684', 'SPBio_000884', 'BPBio1_000101', 'Cimetidine (JP17/USP/INN)', 'GTPL1231', 'CIMETIDINE [ORANGE BOOK]', 'SCHEMBL11282982', 'UPCMLD-DP029:001', 'BDBM22889', 'Cimetidine for system suitability', 'HMS500I08', 'KBio1_000166', 'KBio2_000975', 'KBio2_003543', 'KBio2_006111', 'KBio3_002198', 'A02BA01', 'Cimetidine for peak identification', 'NINDS_000166', 'BDBM181119', 'HMS1921C14', 'HMS2089O03', 'HMS2092I14', 'HMS2095E13', 'HMS2232F16', 'HMS3259M15', 'HMS3260L08', 'HMS3267A03', 'HMS3369L10', 'HMS3414I17', 'HMS3651E21', 'HMS3678I17', 'HMS3712E13', 'HMS3750I05', 'HMS3884I12', 'Pharmakon1600-01500684', 'Cimetidine 1.0 mg/ml in Methanol', 'CIMETIDINUM [WHO-IP LATIN]', 'EX-A1088', 'SunMark heartburn reliefacid reducer', 'Tox21_110106', 'Tox21_201160', 'Tox21_500293', 'BDBM50103595', 'BDBM50403559', 'CCG-40160', 'NSC757428', 's1845', 'STK528249', '1-Cyano-2-methyl-3-[2-[[(5-methylimidazol-4-yl)methyl]thio]ethyl]guanidine', 'AKOS005460997', 'AKOS015900557', 'AKOS015951369', 'AKOS016003398', 'AKOS016340377', 'AKOS026749950', 'AKOS032949548', 'AKOS040824773', 'Tox21_110106_1', 'AB03708', 'AC-8100', 'CCG-204388', 'CCG-220026', 'CCG-221597', 'DB00501', 'KS-5087', 'LP00293', 'NC00501', 'NSC-757428', 'SDCCGSBI-0050281.P005', '1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine', 'Good Neighbor Pharmacy Heartburn Relief', 'IDI1_000166', ""N''-Cyano-N-methyl-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]guanidine"", ""N-Cyano-N'-methyl-[2-[[[5-methyl-1H-imidazol-4-yl]methyl]thio]ethyl]guanidine"", 'NCGC00015240-01', 'NCGC00015240-02', 'NCGC00015240-03', 'NCGC00015240-04', 'NCGC00015240-05', 'NCGC00015240-07', 'NCGC00024859-01', 'NCGC00024859-02', 'NCGC00024859-03', 'NCGC00024859-04', 'NCGC00024859-05', 'NCGC00091439-01', 'NCGC00091439-02', 'NCGC00091439-03', 'NCGC00091439-04', 'NCGC00091439-05', 'NCGC00091439-07', 'NCGC00091439-10', 'NCGC00185989-01', 'NCGC00188961-01', 'NCGC00258712-01', 'NCGC00260978-01', '270574-63-5', 'HY-14289', 'NCI60_002936', 'SY057952', 'SBI-0050281.P004', 'DB-051971', 'EU-0100293', 'NS00008665', 'SW196380-2', 'EN300-73705', 'C06952', 'D00295', 'F16651', 'AB00052157-03', 'AB00052157_04', 'AB00052157_05', 'A828616', 'EN300-27121291', 'EN300-27121293', 'L000186', 'L003827', 'L013434', 'Q409492', 'SR-05000001750', 'Q-200855', 'Q-200856', 'SR-01000075260-1', 'SR-01000075260-3', 'SR-05000001434-1', 'SR-05000001434-2', 'SR-05000001750-1', 'BRD-K18618618-001-01-6', 'BRD-K34157611-001-04-6', 'BRD-K34157611-001-07-9', 'Z1162463430', 'Cimetidine, European Pharmacopoeia (EP) Reference Standard', 'Cimetidine, United States Pharmacopeia (USP) Reference Standard', '1-Cyan-2-methyl-3-(2-{[(5-methylimidazol-4-yl)methyl]thio}ethyl)guanidin', 'Cimetidine, Pharmaceutical Secondary Standard; Certified Reference Material', 'N""-cyano-N-methyl-N\'-[2-(5-methylimidazol-4-ylmethylthio)ethyl]-guanidine', 'N""-cyano-N-methyl-N\'-[2-(5-methylimidazol-4-ylmethylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-(5-methyl-4-imidazolylmethylthio)ethyl]guanidine', '(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine', '2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)-benzenesulfonamide(Cimetidine)', '2-Methyl-8-phenethyl-imidazo[1,2-a]pyridine-3-carboxylic acid methyl ester(cimetidine)', '2-methylamino-2-[2-(4-methyl-1H-5-imidazolylmethylsulfanyl)ethylamino]-(E)-1-imino cyanide', '3-cyano-2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine', '4-(((2-(((cyanoamino)(methylamino)methylene)amino)ethyl)thio)methyl)-5-methyl-1H-imidazole', 'Cimetidine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Cimetidine for system suitability, European Pharmacopoeia (EP) Reference Standard', ""Guanidine, N-cyano-N'-methyl-N''-[2-[[5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-"", ""N''-cyano-N-methyl-N'-(2-((5-methyl-1h-imidazol-4-yl)-methylthio)ethyl)guanidine"", ""N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine"", 'N-cyano-N\'-methyl-N""- [2-((5-methyl-4-imidazolyl)methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl) methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)- methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)methyl-thio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)methylthio)ethyl) guanidine', 'N-cyano-N\'-methyl-N""-[2-((5-methyl-4-imidazolyl)methylthio)-ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]-guanidine', 'N-cyano-N\'-methyl-N""-[2-{(5-methyl-1H-imidazol-4-yl)methylthio}ethyl]guanidine', ""N-CYANO-N'-METHYL-N''-(2(((5-METHYL-1H-IMIDAZOL-4-YL)METHYL)THIO)ETHYL)"", ""N-Cyano-N'-methyl-N''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine #"", ""N-cyano-N'-methyl-N''-[2-[[(5-methylimidazol-4-yl]methyl]thio]ethyl)guanidine"", 'N-cyano-N\'-methyl-N-""-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]guanidine', 'N-methyl-N\'-{2-[(5-methylimidazol-4-yl)-methylthio]-ethyl}-N""-cyanoguanidine', 'N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]-1-cyanoiminomethanediamine', 'N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]imino(-N-cyano)methanediaminem', ""N-tert-Butyl-N''''''''-[4-(1H-imidazol-4-yl)-phenyl]-formamidine(cimetidine)"", ""(Cimetidine) N-Methyl-N''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-guanidine,cyanide"", '(cimetidine) N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]cyanoiminomethanediamine', '(Cimetidine)N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]cyanomethyliminomethanediamine', ""(E)-N''-CYANO-N-METHYL-N'-(2-{[(5-METHYL-1H-IMIDAZOL-4-YL)METHYL]SULFANYL}ETHYL)GUANIDINE"", ""; N''''''''''''''''-cyano-N-methyl-N''''''''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)-ethyl)guanidine"", '2-methylamino-2-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethylamino]-(Z)-1-imino cyanide(cimetidine)', ""N''''''''''''''''''''''''''''''''-cyano-N-methyl-N''''''''''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-({[(5-methyl-1H-imidazol-4-yl)methyl]thio}methyl)guanidine(cimetidine)"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]-lambda~4~-sulfanyl}ethyl)guanidine"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine (Cimetidine)"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine(cimetidine)"", ""N-Cyano-N''''''''-methyl-N''''''''''''''''-(2-(((5-methyl-1H-imidazol-4-yl) methyl)thio)ethyl)guanidine(Cimetidine)"", ""N-cyanomethyl-N''''''''-methyl-N''''''''''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-guanidine ( Cimetidine)"", ""N-Methyl-N''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-cyanoguanidine(cimetidine)"", ""N-Methyl-N''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-N''''''''''''''''-Cyano-guanidine"", ""N-Methyl-N''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-N''''''''''''''''-cyano-guanidine(Cimetidine)"", ""N-methyl-N''''''''-cyano-N''''''''''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-guanidine"", 'N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]cyanoiminomethanediamine (cimetidine)', 'CIMETIDINE A', 'FT-0602955', '1-Ethyl-2,3-dimethylimidazolium tosylate, 98% [EDiMIM] [TOS]', ""N-Cyano-N'-methyl-N''-[2-[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]guanidine"", ""Guanidine,N-cyano-N'-Methyl-N''-[2-[[(5-Methyl-1H-iMidazol-4-yl)Methyl]thio]ethyl]-,(Z)-"", 'cimetidine', 'Cimetidine', '51481-61-9']"	252.115716	0.4879799999999999	both	mcebio	pluskal_mce_1D3_A19_id
JLKIGFTWXXRPMT-UHFFFAOYSA-N	JLKIGFTWXXRPMT	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	sulfamethoxazole	"['sulfamethoxazole', '723-46-6', 'Gantanol', 'Sulphamethoxazole', 'Sulfisomezole', 'Sulfamethoxazol', 'Metoxal', '4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide', 'Sulfamethylisoxazole', 'Simsinomin', 'Radonil', 'Sinomin', 'Sulphamethoxazol', 'Sulpha-methoxizole', 'Sulfamethalazole', 'Azo-gantanol', 'Sulphamethylisoxazole', '4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide', 'Bactrim', 'Urobak', 'Ro 4-2130', 'Sulfamethoxizole', 'Gantanol-DS', '3-Sulfanilamido-5-methylisoxazole', 'Gamazole', 'Sulfamethoxazolum', 'Sulfametoxazol', 'Solfametossazolo', '4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide', 'Sulphisomezole', '5-Methyl-3-sulfanilamidoisoxazole', 'MS 53', '3-Sulphanilamido-5-methylisoxazole', '5-Methyl-3-sulphanil-amidoisoxazole', 'Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-', '3-(p-Aminophenylsulfonamido)-5-methylisoxazole', '5-Methyl-3-sulfanylamidoisoxazole', ""N'-(5-Methyl-3-isoxazolyl)sulfanilamide"", 'N1-(5-Methyl-3-isoxazolyl)sulfanilamide', ""N'-(5-Methylisoxazol-3-yl)sulphanilamide"", '3-(para-Aminophenylsulphonamido)-5-methylisoxazole', 'A047', 'SMX', 'CCRIS 567', 'Sulfametoxazol [INN-Spanish]', 'Sulfamethoxazolum [INN-Latin]', 'Sulfanilamide, N1-(5-methyl-3-isoxazolyl)-', 'CHEBI:9332', 'HSDB 3186', 'N(sup 1)-(5-Methyl-3-isoxazolyl)sulphanilamide', 'STX-608', 'EINECS 211-963-3', ""Sulfanilamide, N'-(5-methyl-3-isoxazolyl)-"", 'UNII-JE42381TNV', 'NSC 147832', 'NSC-147832', 'Ro-4-2130', 'N(sup 1)-(5-Methyl-3-isoxazolyl)sulfanilamide', '4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide', 'BRN 0226453', 'JE42381TNV', ""N'-(5-Methyl-3-isoxazole)sulfanilamide"", 'DTXSID8026064', 'Ro 6-2580/11', '4-Amino-N-(5-methyl-isoxazol-3-yl)-benzenesulfonamide', '4-AMINO-N-(5-METHYL-3-ISOXAZOYL)BENZENESULFONAMIDE', 'MFCD00010546', 'NSC147832', 'Sulfanilamide, N(1)-(5-methyl-3-isoxazolyl)-', 'CHEMBL443', 'MLS000069732', 'DTXCID006064', 'N(sup1)-(5-Methyl-3-isoxazolyl)sulfanilamide', '5-Methyl-3-sulfonylamidoisoxazole', '3-(p-Aminobenzenesulfonamido)-5-methylisoxazole', 'Ro-42130', '4-Amino-N-(5-methyl-3-isoxazolyl)-benzenesulfonamide', 'COTRIM COMPONENT SULFAMETHOXAZOLE', 'SEPTRA COMPONENT SULFAMETHOXAZOLE', 'BACTRIM COMPONENT SULFAMETHOXAZOLE', 'NCGC00016533-05', 'NCGC00186654-01', 'UROPLUS COMPONENT SULFAMETHOXAZOLE', 'CAS-723-46-6', 'SMR000058223', 'SULFATRIM COMPONENT SULFAMETHOXAZOLE', 'SULMEPRIM COMPONENT SULFAMETHOXAZOLE', 'Co-trimethoxazole component sulfamethoxazole', 'SULFAMETHOXAZOLE COMPONENT OF COTRIM', 'SULFAMETHOXAZOLE COMPONENT OF SEPTRA', 'BACTRIM DS COMPONENT SULFAMETHOXAZOLE', 'Sulfamethoxazole [USAN:USP:INN:BAN:JAN]', 'SULFAMETHOXAZOLE COMPONENT OF BACTRIM', 'SULFAMETHOXAZOLE COMPONENT OF UROPLUS', 'AZO GANTANOL COMPONENT SULFAMETHOXAZOLE', 'COTRIM D.S. COMPONENT SULFAMETHOXAZOLE', 'SULFAMETHOXAZOLE COMPONENT OF SULFATRIM', 'SULFAMETHOXAZOLE COMPONENT OF SULMEPRIM', 'SULFAMETHOPRIM COMPONENT SULFAMETHOXAZOLE', 'Sulfamethoxazole 100 microg/mL in Acetonitrile', 'SULFAMETHOXAZOLE COMPONENT OF BACTRIM DS', 'Solfametossazolo [DCIT]', 'SULFAMETHOXAZOLE COMPONENT OF AZO GANTANOL', 'SULFAMETHOXAZOLE COMPONENT OF COTRIM D.S.', '3-METHYL-1-(4-SULFOAMIDOPHENYL)-5-PYRA&', 'BACTRIM PEDIATRIC COMPONENT SULFAMETHOXAZOLE', 'SULFAMETHOXAZOLE COMPONENT OF SULFAMETHOPRIM', 'Sulfametoxazol (INN-Spanish)', 'Sulfamethoxazolum (INN-Latin)', 'SULFAMETHOXAZOLE (IARC)', 'SULFAMETHOXAZOLE [IARC]', 'SULFAMETHOXAZOLE COMPONENT OF BACTRIM PEDIATRIC', 'SULFAMETHOXAZOLE (MART.)', 'SULFAMETHOXAZOLE [MART.]', 'SULFAMETHOXAZOLE (USP-RS)', 'SULFAMETHOXAZOLE [USP-RS]', 'SULFAMETHOXAZOLE (EP MONOGRAPH)', 'SULFAMETHOXAZOLE [EP MONOGRAPH]', 'SULFAMETHOXAZOLE (USP MONOGRAPH)', 'SULFAMETHOXAZOLE [USP MONOGRAPH]', '144930-01-8', 'Sulfamethoxazole (USAN:USP:INN:BAN:JAN)', 'SR-01000000217', 'sulfametoxazolo', 'ulfamethoxazole', 'Sulfamethoxazole; 4-Amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide', '08D', 'Prestwick_453', 'Septran (Salt/Mix)', 'Septrin (Salt/Mix)', 'Sulfamethoxazole,(S)', 'Eusaprim (Salt/Mix)', 'RP-2145', 'Spectrum_000994', 'Sulfamethoxazole(USAN)', 'N1-(5-Methylisoxazol-3-yl)sulfanilamide', 'starbld0000281', 'Opera_ID_882', 'Maybridge1_007190', 'Prestwick0_000177', 'Prestwick1_000177', 'Prestwick2_000177', 'Prestwick3_000177', 'Spectrum2_000788', 'Spectrum3_000584', 'Spectrum4_000345', 'Spectrum5_000982', 'Epitope ID:114999', 'Co-trimoxazole (Salt/Mix)', 'SCHEMBL3656', 'Oprea1_114486', 'Oprea1_285680', 'BSPBio_000073', 'BSPBio_002028', 'KBioGR_000749', 'KBioSS_001474', 'SULFAMETHOXAZOLE [MI]', 'MLS001055354', 'MLS001074165', 'MLS006011871', 'BIDD:GT0731', 'DivK1c_000649', 'SPECTRUM1500550', 'SULFAMETHOXAZOLE [INN]', 'SULFAMETHOXAZOLE [JAN]', 'SPBio_000896', 'SPBio_001994', 'SULFAMETHOXAZOLE [HSDB]', 'SULFAMETHOXAZOLE [USAN]', '[(4-aminophenyl)sulfonyl](5-methylisoxazol-3-yl)amine', 'BPBio1_000081', 'SULFAMETHOXAZOLE [VANDF]', 'component of Bactrim (Salt/Mix)', 'GTPL10933', 'HMS502A11', 'HMS561O18', 'JLKIGFTWXXRPMT-UHFFFAOYSA-', 'KBio1_000649', 'KBio2_001474', 'KBio2_004042', 'KBio2_006610', 'KBio3_001528', 'J01EC01', 'STX 608', 'SULFAMETHOXAZOLE [WHO-DD]', 'SULFAMETHOXAZOLE [WHO-IP]', 'WLN: T5NOJ C1 EMSWR DZ', 'NINDS_000649', 'HMS1568D15', 'HMS1921A21', 'HMS2092K03', 'HMS2095D15', 'HMS2233L13', 'HMS3259E06', 'HMS3372M22', 'HMS3655O22', 'HMS3712D15', 'Pharmakon1600-01500550', 'BCP02881', 'HY-B0322', 'Sulfamethoxazole (JP17/USP/INN)', 'Sulfamethoxazole, analytical standard', 'Tox21_110480', 'Tox21_200353', 'BDBM50029770', 'CCG-40166', 'NSC757328', 's1915', 'SULFAMETHOXAZOLE [ORANGE BOOK]', 'AKOS000200952', 'component of Azo Gantanol (Salt/Mix)', 'Tox21_110480_1', 'BS-3542', 'DB01015', 'NC00537', 'NSC-757328', 'IDI1_000649', 'SULFAMETHOXAZOLUM [WHO-IP LATIN]', 'NCGC00016533-01', 'NCGC00016533-02', 'NCGC00016533-03', 'NCGC00016533-04', 'NCGC00016533-06', 'NCGC00016533-07', 'NCGC00016533-08', 'NCGC00016533-09', 'NCGC00016533-10', 'NCGC00016533-11', 'NCGC00016533-12', 'NCGC00016533-14', 'NCGC00016533-24', 'NCGC00021995-03', 'NCGC00021995-04', 'NCGC00021995-05', 'NCGC00257907-01', 'AC-11118', 'SY018888', 'BCP0726000283', ""N'-(5-Methyl-3-isoxazolyl)-Sulfanilamide"", 'N1-(5-methyl-3-isoxazolyl)-Sulfanilamide', 'N1-(5-Methyl-3-isoxazolyl)sulphanilamide', 'SBI-0051524.P003', 'AB00052099', 'N^1-(5-Methyl-3-isoxazolyl)-Sulfanilamide', 'NS00000268', 'SW196670-3', 'EN300-18400', 'C07315', 'D00447', 'F12027', 'AB00052099-14', 'AB00052099-16', 'AB00052099_17', 'AB00052099_18', 'Sulfamethoxazole 1000 microg/mL in Acetonitrile', ""N'-(5-METHYL-3-ISOXAZOYLYL)SULFANILAMIDE"", 'Ndimethyl1-(5-methyl-3-isoxazolyl)-Sulfanilamide', 'Q415843', 'N(1)-(5-METHYL-3-ISOXAZOLYL)SULFANILAMIDE', 'Q-201762', 'SR-01000000217-2', 'SR-01000000217-3', 'Sulfamethoxazole, VETRANAL(TM), analytical standard', '4-Amino-N-(5-methylisoxazol-3-yl)benzenesulphonamide', 'BRD-K28494619-001-05-0', 'BRD-K28494619-001-15-9', 'BRD-K28494619-001-26-6', 'Z57198677', '4-AMINO-N-(5-METHYL-3-ISOAZOLYL)BENZENESULFONAMIDE', 'Sulfamethoxazole, British Pharmacopoeia (BP) Reference Standard', 'Sulfamethoxazole, certified reference material, TraceCERT(R)', '4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide; SMX; SMZ', 'Sulfamethoxazole, European Pharmacopoeia (EP) Reference Standard', 'Sulfamethoxazole, United States Pharmacopeia (USP) Reference Standard', 'Sulfamethoxazole, Pharmaceutical Secondary Standard; Certified Reference Material', '129378-89-8', 'InChI=1/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)', 'Sulmeprim', 'Trimeth/Sulfa', 'Bactrimel', 'ALBB-002089', 'N1-(5-methylisoxazol-3-yl)-4-aminobenzene-1-sulfonamide', 'BBL004554', 'STK007988', 'DB-055629', 'BB 0242379', 'FT-0602616', '4-Amino-N-(5-methyl-isoxazol-3-yl)-benzene sulfonamide', 'sulfamethoxazole', 'Sulfamethoxazole', '723-46-6']"	253.052112	0.4420799999999997	missing	mcebio	pluskal_mce_1D3_A19_id
WOAOENGFAAUUGT-UHFFFAOYSA-N	WOAOENGFAAUUGT	Cc1cc(CN)cc(C)c1-c1c(-c2c3ccc(F)cc3ncc2)n(C)cn1	Cc1cc(CN)cc(C)c1-c1c(-c2c3ccc(F)cc3ncc2)n(C)cn1	BI-9321	['BI-9321', 'CHEMBL4778517', '[4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine', '2387510-86-1', '[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine', 'EX-A7059', 'BDBM50555101', 'AKOS040732598', 'HY-114208', 'CS-0079606', 'EJE', '2387510-87-2', 'BI-9321 (trihydrochloride)', 'BI-9321 trihydrochloride', 'EX-A7060', 'BI 9321', 'HY-114208A', 'MS-28690', 'CS-0113692', '(4-(5-(7-Fluoroquinolin-4-yl)-1-methyl-1H-imidazol-4-yl)-3,5-dimethylphenyl)methanamine trihydrochloride', '[4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine;trihydrochloride', 'BI-9321', 'BI-9321 (trihydrochloride)', '2387510-87-2']	360.175025	3.1643500000000016	positive	mcebio	pluskal_mce_1D3_A19_id
HRYLQFBHBWLLLL-AHNJNIBGSA-N	HRYLQFBHBWLLLL	C=C1C(=O)OC2C=C(C)CCC=C(C)CCC12	C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12	Costunolide	['Costunolide', '553-21-9', '(+)-costunolide', 'Costunlide', 'Costunolid', 'Costus lactone', 'CHEMBL86416', 'CHEBI:3900', '(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one', '(E,E)-6-alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid gamma-lactone', '(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one', '(10S,1R)-3,7-dimethyl-11-methylene-13-oxabicyclo[8.3.0]trideca-2,6-dien-12-one', '(E,E)-germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha-hydroxy-gamma-lactone', '(3aS,6E,10E)-3-Methylene-6,10-dimethyl-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-2-one', '(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one', 'melampolide', 'NSC106404', 'Costunolide,(S)', 'SCHEMBL92714', 'Costunolide, >=97% (HPLC)', 'HMS3269I17', 'HMS3413B19', 'HMS3677B19', '(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3,3a,4,5,8,9-hexahydrocyclodeca[b]furan-2(11aH)-one', 'EX-A5462', 'HY-N0036', 'BDBM50411242', 'MFCD00210262', 'AKOS015840065', 'AKOS015969714', 'CS-1487', 'NCGC00381718-02', '(3aS,6E,10E,11aR)-3a,4,5,8,9,11a-Hexahydro-6,10-dimethyl-3-methylene-cyclodeca[b]furan-2(3H)-one', 'AC-28334', 'AS-17708', 'C2921', 'NS00066990', 'C09382', 'Q5175227', 'BRD-K26833429-001-01-0', '(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one', 'Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS,6E,10E,11aR)-', 'NSC 106404', '(+)-Costunolide; Costus lactone', 'Costunolide', 'Costunolide', '553-21-9']	232.14633	3.5508000000000024	missing	mcebio	pluskal_mce_1D3_A19_id
CDEVGTJBRPBOPH-INTDMYAHSA-N	CDEVGTJBRPBOPH	CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1	CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1	Bacoside A3	['Bacoside A3', '157408-08-7', 'Bacoside a3(p)', '1S862DJ73F', 'UNII-1S862DJ73F', 'BACOSIDE A3 [USP-RS]', 'GTPL13094', 'Bacoside A3, analytical standard', 'CHEBI:184025', 'DTXSID701318255', 'HY-N5064', 'AKOS040760290', '(3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-alpha-L-arabinofuranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-Glucopyranoside', '3-beta-((O-beta-D-Glucopyranosyl(1-3)-O-(alpha-L-arabinofuranosyl(1-2))-O-beta-D-glucopyranosyl)oxy)jujubogenin', 'MS-31734', 'CS-0032257', 'BACOSIDE A3 (CONSTITUENT OF BACOPA) [DSC]', 'Q27252831', 'Bacoside A3, United States Pharmacopeia (USP) Reference Standard', '(3.BETA.,16.BETA.,17.ALPHA.,23R)-20-HYDROXY-16,23:16,30-DIEPOXYDAMMAR-24-EN-3-YL .ALPHA.-L-ARABINOFURANOSYL-(1->2)-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-.BETA.-D-GLUCOPYRANOSIDE', 'beta-D-Glucopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-yl O-alpha-L-arabinofuranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-', 'Bacoside A3', 'Bacoside A3', '157408-08-7']	928.503166	-0.0332999999999907	both	mcebio	pluskal_mce_1D3_A19_id
UAUIUKWPKRJZJV-QPLHLKROSA-N	UAUIUKWPKRJZJV	Cc1cnc(C(=O)NC2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	Paritaprevir	['Paritaprevir', '1216941-48-8', 'Veruprevir', 'Veruprevir anhydrous', 'ABT-450', 'ABT450', '1221573-85-8', 'Paritaprevir(ABT-450)', 'OU2YM37K86', '(2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-6-(5-methylpyrazin-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16atetradecahydrocyclopropa(E)pyrrolo(1,2-a)(1,4)diazacyclopentadecine-14a(5H)-carboxamide', '(2R,6S,13aS,14aR,16aS,Z)-N-(cyclopropylsulfonyl)-6-(5-methylpyrazine-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxamide', 'ABT 450', 'Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, N-(cyclopropylsulfonyl)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-6-[[(5-methyl-2-pyrazinyl)carbonyl]amino]-5,16-dioxo-2-(6-phenanthridinyloxy)-, (2R,6S,12Z,13aS,14aR,16aS)-', '(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide', '(2R,6S,13aS,14aR,16aS,Z)-N-(Cyclopropylsulfonyl)-6-(5-methylpyrazine-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide', 'Veruprevir [INN]', 'Paritaprevir [USAN]', 'Paritaprevir [USAN:INN]', 'UNII-OU2YM37K86', 'PARITAPREVIR [MI]', 'PARITAPREVIR [INN]', 'PARITAPREVIR [VANDF]', 'veruprevir (deprecated INN)', 'PARITAPREVIR [WHO-DD]', 'SCHEMBL3069964', 'CHEMBL3391662', 'GTPL11273', 'AMY6938', 'PARITAPREVIR [ORANGE BOOK]', 'Paritaprevir(Veruprevir ABT-450)', '(2R,6S,12Z,13aR,14aR,16aS)-N-(cyclopropanesulfonyl)-6-[(5-methylpyrazine-2-carbonyl)amino]-5,16-dioxo-2-[(phenanthridin-6-yl)oxy]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide', 'EX-A2278', 's5404', 'VIEKIRAX COMPONENT PARITAPREVIR', 'AKOS025396424', 'CCG-270449', 'CS-5051', 'DB09297', 'NCGC00509859-02', 'PARITAPREVIR COMPONENT OF VIEKIRAX', 'AC-33061', 'AS-75348', 'HY-12594', 'A857160', 'EN300-21959124', '(1S,4R,6S,7Z,14S,18R)-N-(cyclopropanesulfonyl)-14-(5-methylpyrazine-2-amido)-2,15-dioxo-18-(phenanthridin-6-yloxy)-3,16-diazatricyclo[14.3.0.0,4,6]nonadec-7-ene-4-carboxamide', '(1S,4R,6S,7Z,14S,18R)-N-(cyclopropanesulfonyl)-14-(5-methylpyrazine-2-amido)-2,15-dioxo-18-(phenanthridin-6-yloxy)-3,16-diazatricyclo[14.3.0.0?,?]nonadec-7-ene-4-carboxamide', '(2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-6-{[(5-methyl-2-pyrazinyl)carbonyl]amino}-5,16-dioxo-2-(6-phenanthridinyloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide', '(2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-6-{[(5-methylpyrazin-2-yl)carbonyl]amino}-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[E]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide', 'DTXSID601027922', 'ABT-450; Veruprevir', 'Paritaprevir', 'Paritaprevir', '1216941-48-8']	765.294468	2.208250000000003	both	mcebio	pluskal_mce_1D3_A19_id
DRLFMBDRBRZALE-UHFFFAOYSA-N	DRLFMBDRBRZALE	COc1cc2c(cc1)[nH]cc2CCNC(C)=O	COc1cc2c(cc1)[nH]cc2CCNC(C)=O	Melatonin	['Melatonin', '73-31-4', 'Melatonine', 'N-Acetyl-5-methoxytryptamine', 'Circadin', 'N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide', '5-Methoxy-N-acetyltryptamine', 'Melatol', 'N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide', 'Melovine', '8041-44-9', 'Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-', 'N-[2-(5-methoxyindol-3-yl)ethyl]acetamide', 'N-acetyl-5-methoxy-tryptamine', 'CCRIS 3472', 'NSC 113928', 'Acetamide, N-(2-(5-methoxyindol-3-yl)ethyl)-', 'UNII-JL5DK93RCL', 'JL5DK93RCL', 'Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-', 'N-(2-(5-Methoxyindol-3-yl)ethyl)acetamide', 'EINECS 200-797-7', 'NSC-56423', '5-methoxy n-acetyl-tryptamine', 'NSC-113928', 'BRN 0205542', 'DTXSID1022421', 'CHEBI:16796', 'HSDB 7509', 'BCI-049', 'CHEMBL45', 'MFCD00005655', 'NSC113928', 'J5.258B', 'DTXCID002421', 'Melatonex', 'Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]-', 'Melatonin (JAN)', '5-22-12-00042 (Beilstein Handbook Reference)', 'NSC56423', 'CAS-73-31-4', 'NCGC00015680-11', 'MELATONIN [JAN]', 'MELATONIN (MART.)', 'MELATONIN [MART.]', 'MELATONIN (USP-RS)', 'MELATONIN [USP-RS]', 'Melatonina', 'Melapure', 'Posidorm', 'Primex', 'WLN: T56 BMJ D2MV1 GO1', '[3H]melatonin', 'Melatonina (TN)', '[3H]-melatonin', 'ML1', 'SMR000326666', 'N-(2-(5-methoxyindol-3-yl)ethyl)-Acetamide', 'N-[2-(5-methoxyindol-3-yl)ethyl]-Acetamide', 'N-[2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide', 'SR-01000075559', 'somease', '[3H]MLT', 'Melatobel', 'Melaxen', 'Melatonine;', '3-(n-acetyl-2-aminoethyl)-5-methoxyindole', 'Guna-dermo', 'Amerix Melatonin', 'Safrel Melatonin', 'Melatonin Phenolic', 'Melatobel (TN)', 'TNP00300', 'Melatonin1527', 'Prestwick_312', 'N-[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-acetamide', 'Therapeutic Melatonin', 'Spectrum_000185', 'MELATONIN [DSC]', 'Guna-dermo (Salt/Mix)', 'MELATONIN [MI]', 'MELATONIN [HSDB]', 'MELATONIN [INCI]', 'Prestwick0_000458', 'Prestwick1_000458', 'Prestwick2_000458', 'Prestwick3_000458', 'Spectrum2_001344', 'Spectrum3_001393', 'Spectrum4_000066', 'Spectrum5_001745', 'Lopac-M-5250', 'MELATONIN [VANDF]', 'M1105', 'ChemDiv2_003916', 'M 5250', 'M-1200', 'M-1250', 'Melatonin, >=99.5%', 'MELATONIN [WHO-DD]', 'Lopac0_000787', 'Oprea1_104553', 'Oprea1_814234', 'SCHEMBL19018', 'BSPBio_000536', 'BSPBio_003006', 'GTPL224', 'KBioGR_000591', 'KBioSS_000665', 'MELATONIN [EMA EPAR]', 'Acetamide, {N-[2-(5-methoxyindol-3-yl)ethyl]-}', 'MLS000859594', 'MLS001055382', 'MLS001240204', 'BIDD:ER0618', 'DivK1c_000353', 'SPECTRUM1500690', 'SPBio_001527', 'SPBio_002475', 'Melatonin (synth.) ultra-pure', 'MELATONIN [GREEN BOOK]', 'BDBM9019', 'BPBio1_000590', 'GTPL1357', 'Melatonin Rapid Release Gelcaps', 'Acetamide, {N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-}', 'HMS501B15', 'KBio1_000353', 'KBio2_000665', 'KBio2_003233', 'KBio2_005801', 'KBio3_002226', 'Melatonin 1.0 mg/ml in Methanol', 'NINDS_000353', '3-N-Acetyl-5-methoxyl tryptamine', 'GLXC-25215', 'HMS1380B22', 'HMS1569K18', 'HMS1921E04', 'HMS2089F09', 'HMS2096K18', 'HMS2233D23', 'HMS3262M16', 'HMS3370J20', 'HMS3413P14', 'HMS3654A22', 'HMS3677P14', 'HMS3713K18', 'HMS3884M05', 'Melatonin (synth.) standard-grade', 'AMY33320', 'BCP28154', 'HY-B0075', 'Tox21_110195', 'Tox21_201527', 'Tox21_302926', 'Tox21_500787', 'CCG-38837', 'HSCI1_000400', 'Melatonin, powder, >=98% (TLC)', 'Melatonin Rapid Release Gelcaps 5 mg', 'AKOS000276269', 'Tox21_110195_1', 'CS-1769', 'DB01065', 'KS-1454', 'LP00787', 'SDCCGMLS-0065812.P001', 'SDCCGMLS-0065812.P002', 'SDCCGSBI-0050765.P003', 'IDI1_000353', 'IDI1_002631', 'SMP2_000309', 'N-acetyl-5-methoxy-tryptamine Melatonine', 'NCGC00015680-01', 'NCGC00015680-02', 'NCGC00015680-03', 'NCGC00015680-04', 'NCGC00015680-05', 'NCGC00015680-06', 'NCGC00015680-07', 'NCGC00015680-08', 'NCGC00015680-09', 'NCGC00015680-10', 'NCGC00015680-12', 'NCGC00015680-13', 'NCGC00015680-14', 'NCGC00015680-15', 'NCGC00015680-16', 'NCGC00015680-18', 'NCGC00015680-35', 'NCGC00090727-01', 'NCGC00090727-02', 'NCGC00090727-03', 'NCGC00090727-04', 'NCGC00090727-05', 'NCGC00090727-06', 'NCGC00090727-07', 'NCGC00090727-08', 'NCGC00090727-09', 'NCGC00256404-01', 'NCGC00259077-01', 'NCGC00261472-01', 'AC-10019', 'BA164660', 'NCI60_004378', 'SY051401', 'AB00053279', 'EU-0100787', 'FT-0628191', 'FT-0658928', 'FT-0670984', 'NS00009598', 'S1204', 'SW196607-4', 'C01598', 'D08170', 'M02088', 'AB00053279-10', 'AB00053279_12', 'EN300-6486827', '{N-[2-(5-methoxyindol-3-yl)ethyl]-} Acetamide', 'A929721', 'L001261', 'N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-Acetamide', 'Q180912', 'SR-01000075559-1', 'SR-01000075559-6', 'SR-01000075559-7', 'SR-01000075559-8', '{N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} Acetamide', 'BRD-K97530723-001-07-6', 'BRD-K97530723-001-11-8', 'F1929-1777', 'Melatonin, British Pharmacopoeia (BP) Reference Standard', 'Z1191880499', '0E2B08C1-B325-45B1-8939-6F9081EFDFA4', 'Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]- (6CI,8CI)', 'Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- (9CI)', 'Melatonin, United States Pharmacopeia (USP) Reference Standard', 'Melatonin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Regulin', 'Primex (8CI,9CI)', 'ACT03490', 'STK386880', 'Melatonin', 'Melatonin', '73-31-4']	232.121178	0.9095599999999996	positive	mcebio	pluskal_mce_1D3_A19_id
VOVIALXJUBGFJZ-KWVAZRHASA-N	VOVIALXJUBGFJZ	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	budesonide	"['budesonide', 'Pulmicort', '51333-22-3', 'Entocort', 'Rhinocort', 'Preferid', 'Budeson', 'Rhinocort Aqua', 'Entocort EC', 'Cortivent', 'Micronyl', 'Respules', 'Spirocort', 'Bidien', 'Uceris', 'Pulmicort Respules', 'Budesonidum', 'Rhinocort alpha', 'Pulmicort Flexhaler', 'Budesonido', 'Budecort Inhaler', 'Fvolir', 'Rhinocort Allergy', 'Budesonidum [INN-Latin]', 'Budesonido [INN-Spanish]', 'Pulmicort turbuhaler', 'S-1320', 'MAP-0010', 'CCRIS 5230', 'CHEBI:3207', 'Jorveza', 'Eltair', 'S 1320', 'UNII-Q3OKS62Q6X', 'EINECS 257-139-7', 'Q3OKS62Q6X', 'ORTIKOS', 'DTXSID8020202', 'Budesonide (Standard)', 'MAP0010', 'R01AD05', 'MFCD00083259', '51372-29-3', 'NSC-757788', 'MLS000028507', '(RS)-11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with butyraldehyde', 'Budesonide MMX', 'HSDB 8279', 'DTXCID50820058', 'UCERIS COMPONENT BUDESONIDE', 'BREZTRI COMPONENT BUDESONIDE', '16,17-Butylidenebis(oxy)-11,21-dihydroxypregna-1,4-diene-3,20-dione', 'SYMBICORT COMPONENT BUDESONIDE', 'BUDESONIDE COMPONENT OF UCERIS', '(11beta,16alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione', 'BUDESONIDE COMPONENT OF BREZTRI', 'NSC 757788', 'BUDESONIDE COMPONENT OF SYMBICORT', 'Budenofalk', 'SMR000058337', 'Budesonidum (INN-Latin)', 'Budesonido (INN-Spanish)', '(+)-16alpha,17alpha-Butylidenedioxy-11beta,21-dihydroxy-1,4-pregnadiene-3,20-dione', 'BUDESONIDE (USP-RS)', 'BUDESONIDE [USP-RS]', 'BUDESONIDE (EP MONOGRAPH)', 'BUDESONIDE [EP MONOGRAPH]', '(R)-Budesonide', 'Inflammide', 'BUDESONIDE (USP MONOGRAPH)', 'BUDESONIDE [USP MONOGRAPH]', 'Budiair', 'Miflonide', 'Pulmaxan', 'Tarpeyo', '(22R)-Budesonide', 'Budesonide [USAN:INN:BAN:JAN]', 'Pulmaxan turbohaler', 'Pulmicort (TN)', 'Pulmicort Topinasal', 'Rhinocort (TN)', '(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one', 'Budesonide Easyhaler', 'Entocort EC (TN)', 'SR-01000000101', 'Budesonida', 'Budecort', 'Butacort', 'Nasocort', 'Ultesa', 'Noex', 'Giona Easyhaler', 'NCGC00016862-01', 'Budesonide; 16?,17-[(1RS)-butylidenebis(oxy)]-11?,21-dihydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 16,17-[butylidenebis(oxy)]-11,21-dihydroxy-, (11.beta.,16.alpha.)-', 'Prestwick_840', 'Budesonide Inhalation', 'Budesonidum (Latin)', 'CAS-51333-22-3', 'Uceris (TN)', 'ENTOCORTEC', '(11-beta,16-alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione', '16-alpha,17-alpha-Butylidenedioxy-11-beta,21-dihydroxy-1,4-pregnadiene-3,20-dione', '16A(R),17-(BUTYLIDENEBIS(OXY))-11B,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE', 'Budesonide, >=99%', 'PULMICORTFLEXHALER', 'BUDESONIDE [MI]', 'BUDESONIDE [INN]', 'BUDESONIDE [JAN]', 'Opera_ID_1696', 'Prestwick0_000518', 'Prestwick1_000518', 'Prestwick2_000518', 'Prestwick3_000518', 'BUDESONIDE [USAN]', 'BUDESONIDE [VANDF]', 'Epitope ID:161750', 'B 7777', 'SCHEMBL4096', 'BUDESONIDE [WHO-DD]', 'CHEMBL1370', 'Pregna-1,4-diene-3,20-dione,16,17-(butylidenebis(oxy))-11,21-dihydroxy-, (11beta,16alpha)-', 'Lopac0_000174', 'BSPBio_000475', 'Budesonide (JAN/USP/INN)', 'MLS001077323', 'MLS002207112', 'BudesonideInhalation Suspension', 'Budesonide (anti-inflammatory)', 'SPBio_002396', 'BPBio1_000523', 'GTPL7434', 'Budesonide Inhalation Suspension', 'BUDESONIDE [ORANGE BOOK]', 'A07EA06', 'D07AC09', 'R03BA02', 'HMS1569H17', 'HMS2096H17', 'HMS2232D17', 'HMS3259H07', 'HMS3260D09', 'HMS3413B08', 'HMS3413P17', 'HMS3677B08', 'HMS3677P17', 'HMS3713H17', 'BUDESONIDE (ENTERIC COATED)', ""5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'AIRSUPRA COMPONENT BUDESONIDE', 'BCP05589', 'Eohilia (budesonide oral suspension)', 'Tox21_110653', 'Tox21_201827', 'Tox21_302815', 'Tox21_500174', 'BDBM50354850', 'HY-13580R', 'AKOS015969655', 'AC-4697', 'BUDESONIDE COMPONENT OF AIRSUPRA', 'CCG-204269', 'CS-2063', 'DB01222', 'KS-1162', 'LP00174', 'NC00626', 'SDCCGSBI-0050162.P002', '11beta,21-dihydroxy-16alpha,17alpha-(butane-1,1-diyldioxy)pregna-1,4-diene-3,20-dione', 'NCGC00021318-05', 'NCGC00021318-06', 'NCGC00021318-08', 'NCGC00021318-18', 'NCGC00089747-04', 'NCGC00256415-01', 'NCGC00259376-01', 'NCGC00260859-01', 'BB164267', 'Budesonide 100 microg/mL in Acetonitrile', 'CPD000058337', 'HY-13580', 'Pregna-1,4-diene-3,20-dione, 16,17-(butylidenebis(oxy))-11,21-dihydroxy-, (11-beta,16-alpha)-', 'Pregna-1,4-diene-3,20-dione, 16,17-butylidenebis(oxy)-11,21-dihydroxy-, (11beta,16alpha(R))-, and 16alpha,17-((S)-Butylidenebis(oxy))-11beta,21-dihydroxypregna-1,4-diene-3,20-dione', 'B3909', 'CS-0695032', 'EU-0100174', 'NS00000099', 'D00246', 'T70986', '51333-22-3 , Budesonide, 11beta, 16alpha', 'EN300-19737584', 'Q422212', 'J-504150', 'Q-101375', 'SR-01000000101-2', 'SR-01000000101-6', 'BRD-A34299591-001-03-4', 'Budesonide, European Pharmacopoeia (EP) Reference Standard', 'Budesonide, United States Pharmacopeia (USP) Reference Standard', 'Budesonide, Pharmaceutical Secondary Standard; Certified Reference Material', ""(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-6b-Glycoloyl-5-hydroxy-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", ""(6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS)-7-hydroxy-8b-(2-hydroxyacetyl)-6a,8a-dimethyl-10-propyl-1,2,6a,6b,7,8,8a,8b,11a,12,12a,12b-dodecahydro-4H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4-one"", ""(6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS)-7-hydroxy-8b-(2-hydroxyacetyl)-6a,8a-dimethyl-10-propyl-6a,6b,7,8,8a,8b,11a,12,12a,12b-decahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4(2H)-one"", '16?,17-[(1RS)-Butylidenebis(oxy)]-11?,21-dihydroxypregna-1,4-diene-3,20-dione', 'ACT03247', '(11?,16?)-16,17-[Butylidenebis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione', 'budesonide', 'Budesonide', '51333-22-3']"	430.235539	2.716800000000001	both	mcebio	pluskal_mce_1D3_A19_id
WABTUXPZUNQNCC-UHFFFAOYSA-N	WABTUXPZUNQNCC	Nc1cc(CN2CCOCCOCCN(Cc3nc(C(=O)O)ccc3)CCOCCOCC2)nc(C(=O)O)c1	Nc1cc(CN2CCOCCOCCN(Cc3nc(C(=O)O)ccc3)CCOCCOCC2)nc(C(=O)O)c1	Macropa-NH2	['Macropa-NH2', 'SCHEMBL20524435', 'HY-111895', 'CS-0093521', '2146095-13-6', '4-Amino-6-((16-((6-carboxypyridin-2-yl)methyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl)methyl)picolinic acid', 'Macropa-NH2 (TFA)', 'Macropa-NH2 TFA', '2705054-08-4', 'HY-111895B', 'MS-31021', 'CS-0136667', 'F82753', 'Macropa-NH2', 'Macropa-NH2 (TFA)', None]	547.264213	0.2399500000000038	both	mcebio	pluskal_mce_1D3_A19_id
CKTSBUTUHBMZGZ-CHKWXVPMSA-N	CKTSBUTUHBMZGZ	Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1	Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1	Torcitabine	"['Torcitabine', '40093-94-5', ""2'-DEOXY-L-CYTIDINE"", 'L-dC', 'NV-02C', '6BZN07BMW3', '4-amino-1-((2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'L-Deoxycytidine', '4-Amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)pyrimidin-2(1H)-one', 'LdC', 'Torcitabine [USAN]', 'Torcitabine [USAN:INN]', 'UNII-6BZN07BMW3', ""2'-eoxy--ytidine"", "".beta.-L-2'dCyd"", ""beta-L-2'-Deoxycytidine"", 'TORCITABINE [INN]', 'Torcitabine (USAN/INN)', ""2'-Deoxy-beta-L-cytidine"", ""L-2'-DEOXYCYTIDINE"", '1-(2-Deoxy-b-L-erythro-pentofuranosyl)cytosine', "".beta.-L-2'-Deoxycytidine"", 'SCHEMBL639556', 'CHEMBL554563', 'NV 02C', 'DTXSID30960542', 'MFCD02683609', '1-(2-Deoxy-beta-L-erythropentafuranosyl)-5-methyl-2,4(1H)-pyrimidinone', 'AKOS015854829', '4-amino-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'HY-121513', 'CS-0082252', 'NS00120717', 'C21554', 'D06196', 'F82332', 'EN300-7391699', 'J-700339', 'BRD-K12451815-001-01-9', 'Q27264464', '1-(2-Deoxypentofuranosyl)-4-imino-1,4-dihydropyrimidin-2-ol', '2(1H)-Pyrimidinone,  4-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)-', '2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)-', '2(1H)-Pyrimidinone,4-amino-1-(2-deoxy-b-L-erythro-pentofuranosyl)-', '4-amino-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', '4-amino-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'L-(beta)-dCTP', 'Torcitabine', 'Torcitabine', '40093-94-5']"	227.090606	-1.0145200000000003	both	mcebio	pluskal_mce_1D3_A19_id
YHGSTSNEOJUIRN-UHFFFAOYSA-N	YHGSTSNEOJUIRN	O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1	O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1	Omidenepag	['Omidenepag', '1187451-41-7', 'UR-7276', 'Omidenepag [USAN]', 'Z95F9F9LU4', 'UNII-Z95F9F9LU4', 'UR7276', '(6-((N-(4-(1H-Pyrazol-1-yl)benzyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)glycine', '2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]acetic acid', 'Glycine, N-(6-((((4-(1H-pyrazol-1-yl)phenyl)methyl)(3-pyridinylsulfonyl)amino)methyl)-2-pyridinyl)-', '((6-(((4-(PYRAZOL-1-YL)BENZYL)(PYRIDIN-3-YLSULFONYL)AMINO)METHYL)PYRIDIN-2-YL)AMINO)ACETIC ACID', '((6-((N-((4-(1H-PYRAZOL-1-YL)PHENYL)METHYL)PYRIDINE-3-SULFONAMIDO)METHYL)PYRIDIN-2-YL)AMINO)ACETIC ACID', 'omidenepagum', 'Omidenepag?', 'OMIDENEPAG [INN]', 'Omidenepag (USAN/INN)', 'OMIDENEPAG [WHO-DD]', 'SCHEMBL533245', 'CHEMBL3707245', 'GTPL10315', 'S01EX06', 'EX-A4370', 'BDBM50506546', 'AKOS040742335', 'BO166965', 'HY-17642', 'MS-28892', 'CS-0016913', 'D10965', 'G15964', 'Q27295172', 'N-(6-((N-((4-(1H-pyrazol-1-yl)phenyl)methyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)glycine', 'Omidenepag', 'Omidenepag', '1187451-41-7']	478.142324	1.76185	both	mcebio	pluskal_mce_1D3_A20_id
MBUVEWMHONZEQD-UHFFFAOYSA-N	MBUVEWMHONZEQD	CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	azelastine	['azelastine', '58581-89-8', 'Azelastina', 'Azelastinum', '4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one', 'Azelastinum [INN-Latin]', 'Azelastina [INN-Spanish]', '4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one', '4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone', 'Azelastine (INN)', '(+-)-Azelastine', 'UNII-ZQI909440X', 'BRN 0900747', 'CHEBI:2950', 'HSDB 7991', 'ZQI909440X', 'CHEMBL639', 'NSC-758971', 'DTXSID6022638', 'Optilast', 'NSC 758971', 'AZELASTINE [INN]', 'Azelastinum (INN-Latin)', 'Azelastina (INN-Spanish)', 'Azelastine [INN:BAN]', '1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-', '4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one', 'Optivar (TN)', '758637-88-6', 'rac-Azelastine', 'AZELASTINE [MI]', 'Spectrum2_000649', 'Spectrum3_001984', 'AZELASTINE [VANDF]', '4-(p-chlorobenzyl)-2-(N-methylperhydroazepinyl-(4))-1-(2H)-phthalazinone', 'SCHEMBL4239', 'AZELASTINE [WHO-DD]', 'BSPBio_003584', '4-((4-Chlorophenyl)methyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone hydrochloride', 'SPBio_000657', 'DTXCID502638', 'GTPL7121', 'HY-B0462A', 'KBio3_002992', 'R01AC03', 'R06AX19', 'S01GX07', 'BCP14047', 'Tox21 111469', 'BDBM50341448', '4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one', 'AKOS015894880', 'DB00972', '(+/-)-1-(2H)-phthalazinone, 4-', '1(2H)-Phthalazinone,4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-', '4-(p-chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone', '4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1h-azepin-4-yl)-1(2h)-phthalazinone', 's12214', 'NCGC00177979-01', 'NCGC00177979-02', 'NCGC00177979-03', 'BS-32594', 'SBI-0206747.P001', 'FT-0602900', 'FT-0659364', 'FT-0662382', 'NS00003187', 'C07768', 'D07483', 'AB00698544-09', 'AB00698544-11', 'AB00698544_12', 'AB00698544_13', 'EN300-7409356', 'A831938', 'L001153', 'Q419820', 'BRD-A68888262-003-02-9', 'BRD-A68888262-003-07-8', '4-(p-Chlorobenzyl)-2-(N-methylperhydroazepin-4-yl)-1(2H)-phthalazinone', 'Astelin', 'Azelastine-13C,d3', 'STL429828', 'DS-002751', '1(2H)-phthalazinone,4-[(4-chlorophenyl)methyl]-2-[(4s)-hexahydro-1-methyl-1h-azepin-4-yl]-', '79307-93-0', 'Azelastine (hydrochloride)', 'AZELASTINE HYDROCHLORIDE', 'AZELASTINE HCl', 'Optivar', 'Allergodil', 'Rhinolast', 'Astepro', 'Azeptin', '37932-96-0', 'W-2979M', '4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one hydrochloride', 'A-5610', 'E-0659', '4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;hydrochloride', 'CHEBI:2951', 'DTXSID2045945', '0L591QR10I', '4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone monohydrochloride', 'NCGC00095173-01', '1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-, monohydrochloride', 'DTXCID0025945', 'Corifina', 'Optilas', '(R)-Azelastine HCl', '(S)-Azelastine HCl', '4-((4-Chlorophenyl)methyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)phthalazin-1(2H)-one hydrochloride', '4-[(4-CHLOROPHENYL)METHYL]-2-(HEXAHYDRO-1-METHYL-1H-AZEPIN-4-YL)PHTHALAZIN-1(2H)-ONE HYDROCHLORIDE', 'SMR000469183', 'CAS-79307-93-0', 'Radethazin', 'Zalastine', 'Azep', 'SR-01000762975', '(S)-4-(4-Chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one hydrochloride', 'A 5610', '1(2H)-phthalazinone, 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-, monohydrochloride', 'Astelin (TN)', 'EINECS 253-720-4', 'Azelastine hydrochloride [USAN:JAN]', 'MFCD00242783', 'ASTEPRO ALLERGY', 'CPD000469183', 'SCHEMBL36770', 'MLS001401427', 'MLS006010756', 'SPECTRUM1505340', 'UNII-0L591QR10I', 'Azelastine hydrochloride- Bio-X', 'CHEMBL1200809', 'Azelastine hydrochloride (Astelin)', 'BCPP000358', 'HMS1922F04', 'Pharmakon1600-01505340', 'ALBB-022465', 'BCP23404', 'HY-B0462', 'Tox21_111469', 'AZELASTINE HYDROCHLORIDE [MI]', 'CCG-40046', 'NSC758971', 'Azelastine hydrochloride (JP17/USP)', 'AZELASTINE HYDROCHLORIDE [JAN]', 'AKOS015895420', 'Tox21_111469_1', 'AC-5498', 'AZELASTINE HYDROCHLORIDE [USAN]', 'BCP9000369', 'CCG-100841', 'NC00091', 'W- 979M', 'AZELASTINE HYDROCHLORIDE [MART.]', 'AZELASTINE HYDROCHLORIDE [VANDF]', 'AZELASTINE HYDROCHLORIDE [USP-RS]', 'AZELASTINE HYDROCHLORIDE [WHO-DD]', 'NCGC00095173-02', 'NCGC00177979-05', 'Allergodil pound>>Azelastine hydrochloride', 'AS-14079', 'BA164232', 'Azelastine hydrochloride, >=98% (HPLC)', 'BCP0726000233', 'FT-0662380', 'FT-0662381', 'S2552', 'SW197471-3', 'AZELASTINE HYDROCHLORIDE [ORANGE BOOK]', 'AZELASTINE HYDROCHLORIDE [EP MONOGRAPH]', 'AZELASTINE HYDROCHLORIDE [USP MONOGRAPH]', 'C76537', 'D00659', 'DYMISTA COMPONENT AZELASTINE HYDROCHLORIDE', 'EN300-7359563', 'AZELASTINE HYDROCHLORIDE COMPONENT OF DYMISTA', 'SR-01000762975-4', 'Q27105897', 'Z2074910255', 'Azelastine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '4-(4-Chlorobenzyl)-2-(1-methylazepan-4-yl)-1-phthalazinone Hydrochloride', 'Azelastine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-onehydrochloride', '4-[(4-Chlorophenyl)methyl]-2-(1-methyl-4-azepanyl)phthalazin-1-one Hydrochloride', 'Azelastine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Azelastine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'azelastine', 'Azelastine (hydrochloride)', '79307-93-0']	381.16079	4.659550000000005	positive	mcebio	pluskal_mce_1D3_A20_id
FNHKPVJBJVTLMP-UHFFFAOYSA-N	FNHKPVJBJVTLMP	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Regorafenib	['Regorafenib', '755037-03-7', 'BAY 73-4506', 'Stivarga', '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide', 'Regorafenibum', 'BAY73-4506', 'Regorafenib (BAY 73-4506)', 'BAY-73-4506', '4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'UNII-24T2A1DOYB', 'REGORAFENIB ANHYDROUS', '24T2A1DOYB', 'CHEBI:68647', 'Bay-734506', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'CHEMBL1946170', 'DTXSID60226441', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)-3-fluorophenoxy)-n-methylpyridine-2-carboxamide', 'Regorafenib-13C-d3', 'Stivarga (TN)', 'Regorafenib (BAY73-4506,Fluoro-Sorafenib)', 'UNII-MGN125FS9D', 'BAY73-4506 hydrochloride', 'REGORAFENIB (USP-RS)', 'CHEBI:68646', 'DTXSID70144349', 'REGORAFENIB (USP MONOGRAPH)', 'Regorafenib [INN]', 'Regorafenib [USAN:INN]', 'C21H15ClF4N4O3', 'Fluoro-Sorafenib', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl}amino)-3-fluorophenoxy)-N-methylpyridine-2-carboxamide', 'REGORAFENIB [MI]', 'Regorafenib (USAN/INN)', 'REGORAFENIB [VANDF]', 'REGORAFENIB [WHO-DD]', 'MLS006010303', 'Regorafenib crystalline form I', 'SCHEMBL432230', 'Regorafenib,BAY 73-4506', 'GTPL5891', 'DTXCID8066840', 'DTXCID60148932', 'EX-A058', 'L01XE21', 'BCPP000352', 'HMS3654K16', 'HMS3672E15', '755037-03-7 , Regorafenib', 'BCP02105', 'BKD17855', 'BDBM50363397', 'MFCD16038047', 'NSC763932', 'NSC800865', 's1178', 'AKOS015951107', 'AM81251', 'BCP9000384', 'CCG-269571', 'CS-0170', 'DB08896', 'NSC-763932', 'NSC-800865', 'SB16819', 'NCGC00263138-01', 'NCGC00263138-13', 'NCGC00263138-19', '2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '835621-08-4', 'AC-25075', 'AC-31116', 'AS-16304', 'HY-10331', 'SMR004701370', 'FT-0674338', 'NS00040710', 'R0142', 'SW218097-2', 'cas:835621-07-3;Regorafenib hydrochloride', 'A25020', 'D10138', 'AB01565826_02', 'SR-01000941571', 'Q3891664', 'SR-01000941571-1', 'BRD-K16730910-001-02-4', 'Z2235801830', '755037-03-7 (anhydrous); 1019206-88-2 (hydrate)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide', '4{4-[3-(4-chloro-3-trifluoromethylphenyl)-ureido]-3-fluorophenoxy}-pyridine-2-carboxylic acid methylamide', 'Regorafenib;1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(2-fluoro-4-(2-(methylcarbamoyl)pyridin-4-yloxy)phenyl)urea', 'Regorafenib - BAY 73-4506', 'BAY 734506', '835621-07-3', 'Regorafenib (Hydrochloride)', 'Regorafenib Hydrochloride', 'Regorafenib HCl', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide hydrochloride', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrochloride', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide hydrochloride', 'EC 692-722-3', 'SCHEMBL2555101', 'DTXSID60735346', 'BCP09444', 'EX-A4147', 's4947', 'AKOS025149262', 'CS-0725', '4-(4-(((4-Chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)-3-fluorophenoxy)-N-methylpyridine-2-carboxamide hydrochloride', '4{4-[3-(4-chloro-3-trifluoromethylphenyl)-ureido]-3-fluorophenoxy}-pyridine-2-carboxylic acid methylamide hydrochloride', 'AC-31059', 'BS-17710', 'HY-13308', 'C76670', 'A915157', '4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide--hydrogen chloride (1/1)', 'BAY 73-4506 (hydrochloride)', 'Regorafenib', 'Regorafenib (Hydrochloride)', '835621-07-3']	482.076881	3.893340000000001	both	mcebio	pluskal_mce_1D3_A20_id
TZRHLKRLEZJVIJ-UHFFFAOYSA-N	TZRHLKRLEZJVIJ	CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1	CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1	Parecoxib	['Parecoxib', '198470-84-7', 'SC-69124', 'Xapit', 'SC 69124', 'Valus-P', 'Vorth-P', 'Rayzon', 'CHEBI:73038', 'N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide', 'N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide', '9TUW81Y3CE', 'N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide', 'Propanamide, N-((4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)-', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-', 'Parocoxib', 'N-((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)propionamide', 'N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamide', 'parecoxibum', 'Parecoxib [USAN:INN:BAN]', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-; N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide; Parecoxib; SC 69124; Valus-P; Vorth-P', 'PARECOXIB [INN]', 'PARECOXIB [MI]', 'Parecoxib (USAN/INN)', 'PARECOXIB [USAN]', 'UNII-9TUW81Y3CE', 'PARECOXIB [WHO-DD]', 'SCHEMBL9529', 'PARECOXIB [EMA EPAR]', 'GTPL2895', 'CHEMBL1206690', 'DTXSID1044229', 'TZRHLKRLEZJVIJ-UHFFFAOYSA-N', 'HMS3741C09', 'HMS3885L14', 'AMY42103', 'BCP07254', 'EX-A1993', 'BDBM50506744', 'MFCD25976408', 's4656', 'AKOS025401810', 'CCG-268299', 'CS-1959', 'DB08439', 'SC69124', 'NCGC00181773-03', 'NCGC00181773-05', 'NCGC00378576-02', 'Parecoxib 100 microg/mL in Acetonitrile', 'AC-25842', 'AS-72353', 'HY-17474', 'FT-0697932', 'NS00004159', 'Parecoxib, VETRANAL(TM), analytical standard', 'D03716', 'A854884', 'EN300-20600171', 'Q347941', 'J-523329', 'BRD-K13800121-236-01-7', 'Z2588040125', 'N-[4-(5-Methyl-3-phenyl-oxazol-4-yl)phenyl]sulfonylpropanamde', 'N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide', 'N-[[4-(5-methyl-3-phenyl-4-isoxazolyl) phenyl] sulfonyl] propanamide', 'N-?[[4-?(5-?Methyl-?3-?phenyl-?4-?isoxazolyl)?phenyl]?sulfonyl]?propanamide', 'PXB', 'Valdecoxib Impurity J', 'n-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-propanamide', 'n-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide', 'Parecoxib', 'Parecoxib', '198470-84-7']	370.098728	2.609160000000001	negative	mcebio	pluskal_mce_1D3_A20_id
GWEJFLVSOGNLSS-WPFOTENUSA-N	GWEJFLVSOGNLSS	CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1	CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1	Ezatiostat	['Ezatiostat', '168682-53-9', 'Ezatiostat [INN]', 'TLK-199', 'TLK199', '057D10I8S8', 'ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate', 'gamma-Glutamyl-S-(benzyl)-cysteinyl-R(-)-phenylglycine diethyl ester', 'ethyl (2S)-2-amino-4-{[(1R)-2-(benzylsulfanyl)-1-{[(1R)-2-ethoxy-2-oxo-1-phenylethyl]carbamoyl}ethyl]carbamoyl}butanoate', 'Ethyl N5-((R)-3-(benzylthio)-1-(((R)-2-ethoxy-2-oxo-1-phenylethyl)amino)-1-oxopropan-2-yl)-L-glutaminate', 'Terrapin 199', 'TER 199', 'UNII-057D10I8S8', 'SCHEMBL420400', 'CHEMBL2110585', 'DTXSID40168592', 'EX-A345', 'Ezatiostat(TER199; TLK199)', 'HY-13634A', 'MFCD27982957', 'NSC758484', 'AKOS005266721', 'CS-1713', 'DB05460', 'NSC-758484', 'Glycine, L-g-glutamyl-S-(phenylmethyl)-L-cysteinyl-2-phenyl-,1,3-diethyl ester, (2R)-', 'NCGC00263221-01', 'NCGC00263221-05', 'AS-74082', 'NS00072776', 'J-690234', 'Q27095680', 'Glycine, L-gamma-glutamyl-S-(phenylmethyl)-L-cysteinyl-2-phenyl-, diethyl ester, (2R)-', 'Glycine, N-(N-L-gamma-glutamyl-S-(phenylmethyl)-L-cysteinyl)-D-2-phenyl-, diethyl ester', '1-(5-Chloro-2-{2-[(2R)-4-(4-fluorobenzyl)-2-methyl-1-piperazinyl]-2-oxoethoxy}phenyl)urea', 'ETHYL (2R)-((4S)-4-AMINO-5-ETHOXY-5-OXOPENTANOYL)-S-BENZYL-L-CYSTEINYL-2-PHENYLGLYCINATE', 'GLYCINE, L-.GAMMA.-GLUTAMYL-S-(PHENYLMETHYL)-L-CYSTEINYL-2-PHENYL-, DIETHYL ESTER, (2R)-', 'Ter-199', 'TER199(free base); TLK199', 'Ezatiostat', 'Ezatiostat', '168682-53-9']	529.224657	2.386380000000001	both	mcebio	pluskal_mce_1D3_A20_id
IBGBGRVKPALMCQ-UHFFFAOYSA-N	IBGBGRVKPALMCQ	O=Cc1cc(O)c(O)cc1	O=Cc1cc(O)c(O)cc1	3,4-Dihydroxybenzaldehyde	['3,4-Dihydroxybenzaldehyde', '139-85-5', 'Protocatechualdehyde', 'PROTOCATECHUIC ALDEHYDE', 'Rancinamycin IV', 'Benzaldehyde, 3,4-dihydroxy-', '4-Formyl-1,2-dihydroxybenzene', '3,4-Dihydroxybenzenecarbonal', '3,4-dihydroxy-benzaldehyde', '4-Formyl-1,2-benzenediol', '1,2-Dihydroxy-4-formylbenzene', 'protocatechuicaldehyde', 'MFCD00003370', 'NSC 22961', 'CHEBI:50205', 'UNII-4PVP2HCH4T', '4PVP2HCH4T', '3,4-dihydroxy benzaldehyde', 'EINECS 205-377-7', '3,4-Dihydroxybenzyl aldehyde', 'NSC-22961', 'MLS000069606', 'GM-W03', '3,4-Dihydroxybenzaldehyde, 97%', 'DIHYDROXYBENZALDEHYDE, 3,4-', 'SMR000059038', 'FIPEXIDE_met006', 'PIRIBEDIL_met002', 'Opera_ID_356', '3,4 dihydroxybenzaldehyde', '4,5-Dihydroxybenzaldehyde', '3, 4-Dihydroxybenzaldehyde', '3,4-DHBAOP', 'SCHEMBL36350', 'MLS001148401', 'CHEMBL222021', 'MEGxm0_000158', 'DTXSID4074512', 'ACon1_001620', 'Nc 033', 'PROTOCATECHUALDEHYDE [MI]', 'HMS2236H03', 'HMS3370F03', 'BCP00880', 'HY-N0295', 'NSC22961', 'O HUI WHITE EXTREME CELLIGHT', 'PROTOCATECHUICALDEHYDE [INCI]', 'BBL010377', 's3952', 'STL146017', 'AKOS000119507', 'CCG-266142', 'CS-W009195', 'DB11268', 'PS-5533', 'NCGC00180319-01', 'AC-10830', 'AC-34922', 'BP-11465', 'SY001411', 'AM20020464', 'D0566', 'NS00015818', 'EN300-17568', '3,4-Dihydroxybenzaldehyde, analytical standard', 'A15221', 'D-3480', 'AR-360/40191185', 'Q411602', '3,4-Dihydroxybenzaldehyde, purum, >=97.0% (HPLC)', 'Z56957508', 'F2190-0614', '3,4-Dihydroxybenzaldehyde, Vetec(TM) reagent grade, 97%', 'InChI=1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10', 'H6N', 'catechaldehyde', 'FT-0614322', 'A14824', '4-(Hydroxymethylene)-2-hydroxy-2,5-cyclohexadien-1-one', 'Catechaldehyde; Protocatechuic aldehyde; Rancinamycin IV', '3,4-Dihydroxybenzaldehyde', 'Protocatechualdehyde', '139-85-5']	138.031694	-0.06923	negative	mcebio	pluskal_mce_1D3_A20_id
XNGXWSFSJIQMNC-FIYORUNESA-N	XNGXWSFSJIQMNC	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C	Ginsenoside F1	['Ginsenoside F1', '53963-43-2', '20(S)-ginsenoside F1', 'GINSENOSIDEF1', 'CHEBI:77150', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol', 'MFCD06410947', '(20S)-ginsenoside F1', 'CHEMBL584011', 'DTXSID00968777', 'HY-N0598', 'Ginsenoside F1, >=98% (HPLC)', 's9299', 'AKOS037514665', 'CCG-270314', 'CS-3842', 'AS-76768', 'C20780', 'Q-100611', 'Q27146705', '(beta,6alpha,12beta)-3,6,12-trihydroxydammar-24-en-20-yl beta-D-glucopyranoside', 'Ginsenoside F1', 'Ginsenoside F1', '53963-43-2']	638.439384	3.2956000000000003	both	mcebio	pluskal_mce_1D3_A20_id
URFCJEUYXNAHFI-ZDUSSCGKSA-N	URFCJEUYXNAHFI	O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c12	O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c12	Pinocembrin	['Pinocembrin', '480-39-7', 'Dihydrochrysin', 'Galangin flavanone', '(+)-Pinocembrin', '5,7-Dihydroxyflavanone', '(S)-5,7-dihydroxy-2-phenylchroman-4-one', '(2S)-pinocembrin', '(S)-5,7-dihydroxyflavanone', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-', 'CHEMBL399910', '(s)-pinocembrin', 'CHEBI:28157', '(S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one', '8T7C8CH791', 'NSC-279005', '(+)-pinocoembrin', 'SMR000232372', 'Pinocembrin (6CI)', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (-)-', '(2s)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one', 'NSC 43318', 'NSC 279005', 'NSC 661207', 'NSC43318', 'UNII-8T7C8CH791', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)-', 'NSC-43318', 'NSC661207', 'Spectrum_001879', 'SpecPlus_000896', 'Spectrum2_001670', 'Spectrum3_001635', 'Spectrum4_001765', 'Spectrum5_000349', 'Oprea1_508274', 'BSPBio_003329', 'KBioGR_002249', 'KBioSS_002406', 'MLS000697595', 'MLS000728654', 'DivK1c_006992', 'SPBio_001859', '(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one', 'DTXSID3075412', 'SCHEMBL10026578', 'BDBM26667', 'KBio1_001936', 'KBio2_002401', 'KBio2_004969', 'KBio2_007537', 'KBio3_002549', 'URFCJEUYXNAHFI-ZDUSSCGKSA-N', 'HMS2205J20', 'HY-N0575', 'CCG-39668', 'LMPK12140214', 's3941', 'AKOS004111068', 'SDCCGMLS-0066749.P001', 'NCGC00178137-01', 'AC-34601', 'AS-56293', 'XP162085', 'CS-0009111', '(2S)-5,7-dihydroxy-2-phenyl-chroman-4-one', 'C09827', 'SR-01000762561', 'SR-01000762561-3', 'BRD-K94689771-001-02-5', 'Pinocembrin, analytical standard, 95% (TLC), solid', '(2~{S})-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one', '(2S)-5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)-(-)-', 'STL578139', '(+)-Pinocoembrin; Dihydrochrysin; Galangin flavanone', 'Pinocembrin', 'Pinocembrin', '480-39-7']	256.073559	1.3076499999999998	negative	mcebio	pluskal_mce_1D3_A20_id
ZXRVKCBLGJOCEE-UHFFFAOYSA-N	ZXRVKCBLGJOCEE	O=c1[nH]oc2c1CCNC2	O=c1[nH]oc2c1CCNC2	gaboxadol	['gaboxadol', 'THIP', '64603-91-4', 'Gaboxadolum', 'Gaboxadolum [Latin]', '4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol', 'MK-0928', '4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-ol', 'Lu 02-030', '4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one', '4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one', 'Lu-02-030', 'Prestwick-13B03', 'LU-02030', 'CHEBI:34373', 'K1M5RVL18S', 'DTXSID0045206', 'NSC-759585', 'NCGC00015982-05', 'Isoxazolo(5,4-c)pyridin-3(2H)-one, 4,5,6,7-tetrahydro-', 'Isoxazolo[5,4-c]pyridin-3(2H)-one, 4,5,6,7-tetrahydro-', 'Gaboxadol [USAN:INN]', 'DTXCID8025206', '2H,3H,4H,5H,6H,7H-[1,2]oxazolo[5,4-c]pyridin-3-one', 'Gaboxadol [INN]', 'CAS-64603-91-4', 'Gaboxadol (USAN/INN)', 'EINECS 264-963-0', 'UNII-K1M5RVL18S', 'EI7', '4,5,6,7-Tetrahydroisoxazole(5,4-c)pyridin-3-ol', 'OV-101', 'ZINC19795995', 'Spectrum_001484', 'Tocris-0807', 'GABOXADOL [MI]', 'Lopac-T-101', 'GABOXADOL [USAN]', 'Prestwick0_000972', 'Prestwick1_000972', 'Prestwick2_000972', 'Prestwick3_000972', 'Spectrum2_001590', 'Spectrum3_000728', 'Spectrum4_000172', 'Spectrum5_001907', 'Biomol-NT_000235', 'GABOXADOL [WHO-DD]', 'Lopac0_001233', 'BSPBio_001003', 'BSPBio_002256', 'KBioGR_000683', 'KBioSS_001964', 'DivK1c_000211', 'SPBio_001560', 'SPBio_002914', 'BPBio1_000420', 'BPBio1_001105', 'CHEMBL312443', 'GTPL4322', 'BDBM82002', 'KBio1_000211', 'KBio2_001964', 'KBio2_004532', 'KBio2_007100', 'KBio3_001476', 'NINDS_000211', 'BCP07031', 'NSC_3448', 'Tox21_110271', 'BDBM50224809', 'MFCD05664626', 'AKOS006282519', 'AKOS023612269', 'Tox21_110271_1', 'CCG-205307', 'DB06554', 'NSC 759585', 'SB18782', 'SDCCGSBI-0051200.P004', 'IDI1_000211', 'NCGC00015982-01', 'NCGC00015982-02', 'NCGC00015982-03', 'NCGC00015982-04', 'NCGC00015982-06', 'NCGC00015982-07', 'NCGC00015982-13', 'NCGC00024801-01', 'NCGC00024801-02', 'NCGC00024801-03', 'NCGC00263653-01', 'HY-10232', 'MS-22812', 'SY253214', 'SBI-0051200.P003', 'CAS_64603-91-4', 'DB-348908', 'AB00053777', 'CS-0002507', 'NS00035719', 'D04282', 'G12553', 'AB00053777_07', 'EN300-6233417', '4,5,6,7-Tetrahydro-isoxazolo[5,4-c]pyridin-3-ol', '4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-one', '4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-3-ol', 'Q4130924', 'FT-0774669', '4H,5H,6H,7H-[1,2]oxazolo[5,4-c]pyridin-3-ol', '85118-33-8', 'Gaboxadol (hydrochloride)', 'GABOXADOL HYDROCHLORIDE', 'THIP hydrochloride', 'Gaboxadol HCl', '478RVH3TVD', '85118-33-8 (HCl)', '4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3-ol hydrochloride', '4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3(2H)-one monohydrochloride', '4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one hydrochloride', '4,5,6,7-TETRAHYDROISOXAZOLO[5,4-C]PYRIDIN-3-OL HCL, GABOXADOL-HCL', 'Lu 02-030 (hydrochloride); THIP (hydrochloride)', '4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one monohydrochloride', 'SR-01000075651', 'UNII-478RVH3TVD', 'EINECS 285-687-7', 'THIP HCl', 'THIP (hydrochloride)', '(THIP)', 'MLS002154080', 'SPECTRUM1503648', 'Lu 02-030 (hydrochloride)', 'CHEMBL1255746', 'DTXSID90234251', 'HMS1571C05', 'Pharmakon1600-01503648', 'BCP16610', 'GABOXADOL HYDROCHLORIDE [MI]', 'Tox21_501233', 'CCG-39368', 'MFCD00055180', 'NSC759585', 'AKOS024015212', 'LP01233', 'NCGC00094475-01', 'NCGC00094475-02', 'NCGC00094475-03', 'NCGC00094475-04', 'NCGC00261918-01', 'AS-53745', 'BP-12453', 'HY-10233', 'SMR000875361', 'J Med Chem 26: 895 (1983)', 'CS-0002508', 'EU-0101233', 'G0405', 'T-101', 'EN300-152453', 'P17040', 'Gaboxadol hydrochloride, solid, >=98% (HPLC)', 'SR-01000075651-1', 'SR-01000075651-3', 'SR-01000075651-6', 'SR-01000075651-7', 'Q27259031', '9-Oxa-3,8-Diazabicyclo[4.3.0]Non-10-En-7-one HCl', 'Z2688689710', '4H,5H,6H,7H-[1,2]oxazolo[5,4-c]pyridin-3-ol hydrochloride', '4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-onehydrochloride', '4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one;hydrochloride', 'ISOXAZOLO(5,4-C)PYRIDIN-3(2H)-ONE, 4,5,6,7-TETRAHYDRO-, HYDROCHLORIDE (1:1)', 'ISOXAZOLO(5,4-C)PYRIDIN-3(2H)-ONE, 4,5,6,7-TETRAHYDRO-, MONOHYDROCHLORIDE', 'gaboxadol', 'Gaboxadol (hydrochloride)', '85118-33-8']	140.058577	0.40407	positive	mcebio	pluskal_mce_1D3_A20_id
KJADKKWYZYXHBB-XBWDGYHZSA-N	KJADKKWYZYXHBB	CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1	CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1	topiramate	"['topiramate', '97240-79-4', 'Topamax', 'Epitomax', 'Topamax Sprinkle', 'Topina', 'Tipiramate', 'Topiramatum', 'Topimax', 'Topomax', 'McN-4853', 'Tipiramato', 'Topiramato', 'Epitoma', 'Topamac', 'Topiramatum [INN-Latin]', 'topiramatum [Latin]', 'RWJ-17021', 'RWJ-17021-000', 'Topiramato [INN-Spanish]', 'McN 4853', 'Sincronil', 'Topiragen', 'Qudexy', 'Topax', 'Trokendi XR', 'Qudexy XR', '(-)-topiramate', 'USL-255', '2,3:4,5-Bis-O-(1-methylethylidene)-beta-D-fructopyranose sulfamate', 'EPRONTIA', '2,3:4,5-Di-O-isopropylidene-beta-D-fructopyranose sulfamate', 'USL255', 'UNII-0H73WJJ391', 'BRN 5988957', 'DTXSID8023688', 'CHEBI:63631', 'HSDB 7531', 'USL 255', '0H73WJJ391', 'MFCD00865320', ""[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate"", 'DTXCID103688', ""((3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methyl sulfamate"", 'Tipiramate [French]', 'QSYMIA COMPONENT TOPIRAMATE', 'Tipiramato [Spanish]', 'Topiramate [USAN:USP:INN:BAN]', 'beta-D-Fructopyranose, 2,3:4,5-bis-O-(1-methylethylidene)-, sulfamate', 'TOPIRAMATE COMPONENT OF QSYMIA', 'Topiramatum (Latin)', 'NSC 759251', 'TPM', 'Topiramatum (INN-Latin)', 'topiramate tablet', 'Topiramato (INN-Spanish)', 'TOPIRAMATE (MART.)', 'TOPIRAMATE [MART.]', 'C12H21NO8S', 'TOPIRAMATE (USP-RS)', 'TOPIRAMATE [USP-RS]', ""((3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl)methyl sulfamate"", '2,3:4,5-Di-O-isopropylidene-b-D-fructopyranose sulfamate', 'TOPIRAMATE (EP MONOGRAPH)', 'TOPIRAMATE (USP IMPURITY)', 'TOPIRAMATE [EP MONOGRAPH]', 'TOPIRAMATE [USP IMPURITY]', 'TOPIRAMATE (USP MONOGRAPH)', 'TOPIRAMATE [USP MONOGRAPH]', 'Topiramate (USAN:USP:INN:BAN)', '[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate', 'SMR000466325', 'Topiramate (TPM)', 'TOR', 'Topamax (TN)', 'CAS-97240-79-4', 'McN 4853;RWJ 17021', 'Sulfamate 7', '3hku', '3lxe', 'NCGC00095181-01', 'Topiramate- Bio-X', 'Trokendi xr (TN)', 'RWJ 17021', 'QUDEXYXR', 'KS-1122', 'TOPIRAMATE [MI]', 'TOPIRAMATE [INN]', 'TOPIRAMATE [JAN]', 'Spectrum2_001128', 'TOPIRAMATE [HSDB]', 'TOPIRAMATE [INCI]', 'TOPIRAMATE [USAN]', '2,3-4,5-bis-O-(1-methylethylidene)-beta-D-fructopyranose sulfamate', '2,3:4,5-Bis-O-(1-methylethylidene)-36-D-fructo-pyranose sulfamate', 'TOPIRAMATE [VANDF]', 'CBChromo1_000352', 'TOPIRAMATE [WHO-DD]', 'BIDD:PXR0127', 'SCHEMBL34631', 'BSPBio_002306', 'Topiramate (JAN/USP/INN)', 'Eprontia (liquid formulation)', 'MLS000759431', 'MLS001424070', 'BIDD:GT0854', 'SPECTRUM1505801', 'SPBio_000995', 'CHEMBL220492', 'GTPL6849', 'TOPIRAMATE [ORANGE BOOK]', 'BDBM10887', 'N03AX11', 'HMS1922H06', 'HMS2051L09', 'HMS2093D20', 'HMS2232H21', 'HMS3414C15', 'HMS3678C15', 'HMS3715I12', 'HMS3884C17', 'Pharmakon1600-01505801', ""[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate (non-preferred name)"", 'HY-B0122', 'Topiramate, 1mg/ml in Acetonitrile', 'Tox21_111472', 'Tox21_302401', 'HB0618', 'NSC759251', 's1438', '.beta.-D-Fructopyranose, 2,3:4,5-bis-O-(1-methylethylidene)-, sulfamate', 'AKOS000424547', 'Topiramate 1.0 mg/ml in Acetonitrile', 'Topiramate, >=98% (HPLC), solid', 'Tox21_111472_1', 'CCG-100940', 'CS-1885', 'DB00273', 'NC00190', 'NSC-759251', 'NCGC00178714-01', 'NCGC00178714-04', 'NCGC00178714-18', 'NCGC00255221-01', 'BT167048', 'SBI-0206907.P001', 'NS00010259', 'SW197570-3', 'C07502', 'D00537', 'EN300-118319', 'F20536', 'AB00639961-06', 'AB00639961-08', 'AB00639961_09', 'AB00639961_10', 'A900173', 'Q221174', 'SR-01000759409', 'W-60376', 'Q-201845', 'SR-01000759409-4', 'Z1511495258', 'Topiramate, United States Pharmacopeia (USP) Reference Standard', '2,3:4,5-DI-O-ISOPROPYLIDENE-.BETA.-D-FRUCTOPYRANOSE SULFAMATE', 'Topiramate, Pharmaceutical Secondary Standard; Certified Reference Material', '.beta.-D-Fructopyranose, 2,3:4,5-bis-O-(1-methylethylidene)-, 1-sulfamate', '[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0,2,6]dodecan-6-yl]methyl sulfamate', '[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate', ""[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydrodi[1,3]dioxolo[4,5-a:5',3'-d]pyran-3a-yl]methyl sulfamate"", '2,3:4,5-bis-O-(1-methylethylidene)-beta-D-fructopyranose 1-sulfamate;2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose sulfamate; Topamax; Tracrium;  Toiramate:', ""[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydrodi[1,3]dioxolo[5,4-b:5',3'-d]pyran-3a-yl]methyl sulfamate"", 'ACT09031', 'ALBB-022457', '2,3:4,5-Bis-O-(1-methylethylidene)-?-D-fructopyranose sulfamate', 'McN 4853; RWJ 17021', 'topiramate', 'Topiramate', '97240-79-4']"	339.098788	-0.3953999999999982	missing	mcebio	pluskal_mce_1D3_A20_id
KMIQMFHPUJUDMC-HHARLNAUSA-N	KMIQMFHPUJUDMC	CC(=O)NC1C(OC(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O	CC(=O)N[C@H]1[C@@H](OC(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	40592-88-9	['40592-88-9', 'TLR4-IN-C34', '(2R,3S,4R,5R,6S)-5-Acetamido-2-(acetoxymethyl)-6-isopropoxytetrahydro-2H-pyran-3,4-diyl diacetate', 'C34', '[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate', 'Isopropyl 2-(acetylamino)-2-deoxy a-D-glucopyranoside 3,4,6-triacetate', 'TLR4-IN-C34?', 'CHEMBL4303607', 'SCHEMBL24219925', 'DTXSID001336698', 'EX-A3628', 'MFCD28053519', 'AKOS025142101', 'AC-36437', 'AS-16470', 'HY-107575', 'CS-0028897', 'D82865', '(2R,3S,4R,5R,6S)-5-Acetamido-2-(acetoxymethyl)-6-isopropoxytetrahydro-2H-pyran-3,4-diyldiacetate', '[(2R,3S,4R,5R,6S)-3,4-BIS(ACETYLOXY)-5-ACETAMIDO-6-ISOPROPOXYOXAN-2-YL]METHYL ACETATE', 'C-34', '1-Methylethyl 2-(acetylamino)-2-deoxy-?-D-glucopyranoside 3,4,6-triacetate', '40592-88-9', 'TLR4-IN-C34', '40592-88-9']	389.168581	0.0675000000000014	positive	mcebio	pluskal_mce_1D3_A21_id
BYBLEWFAAKGYCD-UHFFFAOYSA-N	BYBLEWFAAKGYCD	Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	miconazole	['miconazole', '22916-47-8', 'Monistat', 'Monistat IV', 'Daktarin IV', 'Miconazol', 'Miconazolo', 'Miconazolum', 'Minostate', '1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole', 'MJR 1762', 'Miconazolum [INN-Latin]', 'Vusion', 'Monistat-Derm', 'Oravig', 'Florid(nitrate)', '1-(2-((2,4-Dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Miconazol [INN-Spanish]', 'NSC 170986', 'Brentan', 'R 18134', 'CCRIS 7924', '1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole', 'UNII-7NNO0D7S5M', 'EINECS 245-324-5', '7NNO0D7S5M', 'MFCD00216019', '1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-', 'BRN 0965511', 'DTXSID6023319', '1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-', 'CHEMBL91', 'Monistat (TN)', 'R18134 nitrate', 'Miconazole nitrate salt', 'DTXCID803319', 'Dactarin', 'CHEBI:82892', 'Miconazole [USP:INN:BAN:JAN]', '1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole', 'Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-', '22916-47-8 (free)', 'Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-', 'NSC170986', 'NSC-170986', 'MCZ', 'Miconazolo [DCIT]', 'NCGC00016770-01', 'Micozole', 'Zimycan', 'Miconazol (INN-Spanish)', 'Miconazolum (INN-Latin)', 'imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy) phenethyl)-', 'Femizol-M', 'Miconazole-7', 'MICONAZOLE (MART.)', 'MICONAZOLE [MART.]', 'Monazole 7', '1-[2-(2,4-dichlorophenyl)-2-{[(2,4-dichlorophenyl)methyl]oxy}ethyl]-1H-imidazole', '1H-imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-', 'MICONAZOLE (EP IMPURITY)', 'MICONAZOLE [EP IMPURITY]', 'C18H14Cl4N2O', 'MICONAZOLE (EP MONOGRAPH)', 'MICONAZOLE (USP IMPURITY)', 'MICONAZOLE [EP MONOGRAPH]', 'MICONAZOLE [USP IMPURITY]', 'Miconazole (USP:INN:BAN:JAN)', 'MICONAZOLE (USP MONOGRAPH)', 'MICONAZOLE [USP MONOGRAPH]', 'Aflorix(nitrate)', '1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '1-[2-[(2,4-Dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'Albistat(nitrate)', 'Andergin(nitrate)', 'Conofite(nitrate)', '(+/-)-1-(2,4-DICHLORO-B-((2,4-DICHLOROBENZYL)OXY)PHENETHYL)IMIDAZOLE', '(+/-)-Miconazole nitrate salt', '1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-1h-imidazole', 'imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)- (9CI)', 'Monista (nitrate)', '1H-IMIDAZOLE, 1-2-((2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL))METHOXY)ETHYL)-, (+/-)-', 'Micantin (nitrate)', '(+-)-Miconazole', 'Novo-Miconazole Vaginal Ovules', 'Gyno-Daktar(nitrate)', 'Lotrimin AF(nitrate)', 'Epi-Monistat(nitrate)', 'Monistat 7 Vaginal Suppositories', 'Zimybase', 'rac-miconazole', '1-(2,4-Dichloro-beta-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole', 'SR-01000000271', '1-(2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '(RS)-miconazole', '1-(2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl)-1H-imidazole', '1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole', 'Prestwick_335', 'Oravig (TN)', 'Miconazole (Monistat)', 'Spectrum_000965', 'MICONAZOLE [MI]', 'MICONAZOLE [INN]', 'MICONAZOLE [JAN]', 'Prestwick0_000067', 'Prestwick1_000067', 'Prestwick2_000067', 'Prestwick3_000067', 'Spectrum2_001048', 'Spectrum3_000507', 'Spectrum4_000061', 'Spectrum5_001297', 'MICONAZOLE [VANDF]', 'bmse000924', '(+-)-1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole', 'cid_4189', 'SCHEMBL2866', 'MICONAZOLE [WHO-DD]', 'Oprea1_091955', 'BSPBio_000253', 'BSPBio_002033', 'KBioGR_000581', 'KBioSS_001445', 'MLS002222203', 'DivK1c_000156', 'SPBio_000976', 'SPBio_002174', 'BPBio1_000279', 'CHEBI:6923', 'GTPL2449', 'Miconazole (JP17/USP/INN)', 'MICONAZOLE [ORANGE BOOK]', 'SCHEMBL13934598', 'BDBM31772', 'KBio1_000156', 'KBio2_001445', 'KBio2_004013', 'KBio2_006581', 'KBio3_001533', 'A01AB09', 'A07AC01', 'D01AC02', 'G01AF04', 'J02AB01', 'S02AA13', 'NINDS_000156', 'HMS1568M15', 'HMS2090B21', 'HMS2095M15', 'HMS2232B14', 'HMS3374J10', 'HMS3656E14', 'HMS3712M15', 'HY-B0454', 'Tox21_110601', 'DL-448', 's2536', '1-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)methoxy]-2-imidazolylethane', 'AKOS001574474', 'AKOS016842489', 'CCG-220067', 'DB01110', 'DS-1881', '1H-Imidazole, 1-2-((2,4-dichlorophenyl)-2-((2,4-dichlorophenyl))methoxy)ethyl)-, (+-)-', 'IDI1_000156', 'NCGC00018294-02', 'NCGC00018294-04', 'NCGC00018294-06', 'NCGC00018294-08', 'NCI60_001353', 'NCI60_001380', 'SMR001307249', 'SY107559', 'SBI-0051448.P003', 'CAS-22916-47-8', 'AB00053500', 'FT-0628942', 'NS00004552', 'SW196614-4', 'D00416', 'R18134', 'AB00053500-23', 'AB00053500-24', 'AB00053500-25', 'AB00053500_26', 'AB00053500_27', 'AB00053500_28', 'EN300-7370602', 'A878389', 'AE-641/01941016', 'Q410534', 'J-014898', 'SR-01000000271-5', 'BRD-A82396632-001-03-0', 'BRD-A82396632-008-02-7', '1-[2,4dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]imidazole', '1-[2,4-Dichloro-beta-([2,4-dichlorobenzyl]oxy)-phenethyl]imidazole', '1-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)-phenethyl]imidazole', '1-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]-imidazole', '1-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]imidazole', 'Imidazole,4-dichloro-.beta.-[(2,4-dichlorobenzyl)oxy]phenethyl]-', '1-[2,4-Dichloro-.beta.-[(2,4-dichlorobenzyl)oxy]phenethyl]imidazole', '1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole', '1H-Imidazole,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-', 'Imidazole, 1-(2,4-dichloro-.beta.-((2,4-dichlorobenzyl)oxy)phenethyl)-', '1-((2RS)-2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid', '1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)-methoxy]ethyl]-1H-imidazole', '1-[2-[(2,4-Dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole #', 'imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-', 'Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)- (9CI)', 'rac-1-(2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '75319-47-0', 'Monistat, Daktarin IV, Miconazolo, Miconazolum, Dactarin, Miconazol, Minostate, Brentan, Florid(nitrate)', 'Miconazole 3', 'Daktarin', 'Miconazole 7', 'Monistat 3', 'Monistat 5', 'Monistat 7', 'Monistat 1 Combination Pack', 'Miconazole 7 Combination Pack', 'Monistat 3 Combination Pack', '1-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'NSC169434', 'Miconazole Base', 'STK834405', 'DB-046018', '1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-imidazol', '1-[2,4-Dichloro-beta-([2,4-dichlorobenzyl]oxy)-phenethyl] imidazole', '22832-87-7', 'Miconazole (nitrate)', 'Miconazole nitrate', 'Andergin', 'Albistat', 'Aflorix', 'Conofite', 'Florid', 'Dermonistat', 'Micatin', 'Gyno-Monistat', 'Epi-Monistat', 'Gyno-Daktar', 'M-zole 7 Dual Pack', 'M-zole 3 Combination Pack', 'Priconazole', '(+/-)-MICONAZOLE NITRATE', 'R 14,889', 'NSC 169434', 'Baza cream antifungal', 'R 14889', '1-(2-((2,4-dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', 'VW4H1CYW1K', 'NSC-169434', 'MLS000028674', '1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole; nitric acid', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-, mononitrate', 'Deralbine', 'Mezolitan', 'Micotef', 'SMR000058733', 'Crimak', 'Daktarin talc', 'Gyno-Daktarin', 'Miconal Ecobi', '1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid', '(+-)-Miconazole nitrate', 'R-14889', 'Lotrimin AF Powder', 'Fungisdin', '75319-48-1', 'Lotrimin AF Spray Liquid', 'Miconazole 1', 'Lotrimin AF Powder Aerosol', 'Monistat Dual-pak', '1-[2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole Nitrate', 'Monistat 7 Combination Pack', 'Monistat-3 Combination Pack', 'Monistat Cream & Suppositories', 'Miconazole Nitrate Combination Pack', 'EINECS 245-256-6', 'UNII-VW4H1CYW1K', 'MFCD00058161', 'Lotrimin AF Jock-Itch Powder Aerosol', 'Miconazole 3 Combination Pack', 'Baza cream', 'Monistat nitrate', 'Miconazoli nitras', 'Miconazol Nitrate', '1-(2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', 'Micatin (TN)', 'Miconazole nitrate [USAN:USP:JAN]', 'Monistat 3 combination pack (prefilled)', 'Miconazole Nitrate USP', 'CPD000058733', 'Miconazole Nitrate,(S)', 'Opera_ID_1059', '1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole mononitrate', 'component of Monistat cream', 'BAZA CREAM [VANDF]', 'NSC 169434 Nitrate', 'CHEMBL1559', 'SCHEMBL15799', 'MLS001148223', 'MLS002548903', 'SPECTRUM1500413', 'REGID_for_CID_68553', 'MICONAZOLE NITRATE [MI]', 'MICONAZOLE NITRATE [JAN]', 'HMS500H18', 'HY-B0454A', 'Miconazole nitrate (JP17/USP)', 'DTXSID50996767', 'MICONAZOLE NITRATE [INCI]', 'MICONAZOLE NITRATE [USAN]', 'HMS1920N21', 'HMS2091F16', 'HMS2233O22', 'HMS3259M05', 'HMS3655D05', 'MICONAZOLE NITRATE [VANDF]', 'Pharmakon1600-01500413', 'MICONAZOLE NITRATE [MART.]', 'AMY11000', 'BCP13696', 'MICONAZOLE NITRATE [USP-RS]', 'MICONAZOLE NITRATE [WHO-DD]', 'MICONAZOLE NITRATE [WHO-IP]', 'CCG-39756', 'NSC757119', 's1956', 'AKOS015895065', 'AKOS015962190', 'AB02339', 'MICONAZOLE NITRATE [GREEN BOOK]', 'NC00461', 'NSC-757119', '1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole Nitrate', 'Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-, mononitrate', 'MICONAZOLE NITRATE [ORANGE BOOK]', 'MICONAZOLE NITRATE [EP MONOGRAPH]', 'MICONAZOLI NITRAS [WHO-IP LATIN]', 'NCGC00094728-01', 'NCGC00094728-02', 'NCGC00094728-03', 'AS-13575', 'BM166180', 'MICONAZOLE NITRATE [USP MONOGRAPH]', 'VUSION COMPONENT MICONAZOLE NITRATE', 'EASOTIC COMPONENT MICONAZOLE NITRATE', 'DB-046005', 'FT-0628943', 'FT-0628944', 'M-206', 'M1769', 'MICONAZOLE NITRATE COMPONENT OF VUSION', 'SW196614-3', 'Aluminum hydroxideoxide(al(oh)o),hydrate(9ci)', 'MICONAZOLE NITRATE COMPONENT OF EASOTIC', 'C08070', 'D00882', 'MICONAZOLE NITRATE [EMA EPAR VETERINARY]', '[2,4-dichlorobenzyloxy)phenethyl]imidazole nitrate', '(+/-)-Miconazole nitrate salt, imidazole antibiotic', 'Aluminum hydroxideoxide (Al(OH)O), hydrate (9CI)', 'J-014876', 'SR-01000000271-2', '( inverted exclamation markA)-Miconazole nitrate salt', 'Q27292045', '1-[2,4-dichlorobenzyl)oxy]phenethyl]imidazole mononitrate', '1-(2,4-Dichloro-ss-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole', 'Miconazole nitrate, British Pharmacopoeia (BP) Reference Standard', 'Miconazole nitrate, European Pharmacopoeia (EP) Reference Standard', '1-[2,4-Dichloro-b-[(2,4-dichlorobenzyl)oxy]phenethyl]imidazole mononitrate', 'Miconazole nitrate, United States Pharmacopeia (USP) Reference Standard', '1-(2,4-DICHLORO-.BETA.-((2,4-DICHLOROBENEZYL)OXY)PHENETHYL)IMIDAZOLE MONONITRATE', '1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid.', '1H-Imidazole,1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-,mononitrate', '1H-Imidazole,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-, mononitrate', 'Imidazole,4-dichloro-.beta.-[(2,4-dichlorobenzyl)oxy]phenethyl]-, mononitrate', '(+/-)-Miconazole nitrate salt, Pharmaceutical Secondary Standard; Certified Reference Material', '1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-, nitrate (1:1)', 'miconazole', 'Miconazole (nitrate)', '22832-87-7']	413.986024	6.345380000000003	positive	mcebio	pluskal_mce_1D3_A21_id
DNXHEGUUPJUMQT-CBZIJGRNSA-N	DNXHEGUUPJUMQT	CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2=O	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1CCC2=O	estrone	['estrone', '53-16-7', 'folliculin', 'OESTRONE', 'Theelin', 'Thelykinin', 'Ketohydroxyestrin', 'Estrugenone', 'Estron', 'Tokokin', 'estrovarin', 'Aquacrine', 'Disynformon', 'Folliculine', 'Follicunodis', 'Glandubolin', 'Hiestrone', 'Hormestrin', 'Oestroform', 'Oestronum', 'Oestroperos', 'Destrone', 'Femidyn', 'Folipex', 'Folisan', 'Kestrone', 'Menagen', 'Oestrin', 'Kolpon', 'Estrone-A', 'Ketohydroxyoestrin', 'Cristallovar', 'Endofolliculina', 'Crinovaryl', 'Crystogen', 'Estrusol', 'Folikrin', 'Follestrine', 'Follestrol', 'Hormofollin', 'Hormovarine', 'Ketodestrin', 'Menformon', 'Mestronaq', 'Ovifollin', 'Perlatan', 'Solliculin', 'Thelestrin', 'Thynestron', 'Wynestron', '3-Hydroxyestra-1,3,5(10)-trien-17-one', 'Unden', '1,3,5(10)-Estratrien-3-ol-17-one', 'Femestrone injection', 'Estrogenic Substance', 'Ovex (tablets)', 'estrol', 'Estrona [Spanish]', 'Folliculine benzoate', 'Fem-O-Gen', 'Estronum [INN-Latin]', 'Estrona [INN-Spanish]', 'Estronum', 'Estra-1,3,5(10)-trien-17-one, 3-hydroxy-', 'Ketohydroxy-Estratriene', 'E(sub 1)', 'Folliculinum', '3-Hydroxy-oestra-1,3,5(10)-trien-17-one', 'Estrona', '3-Hydroxy-17-keto-estra-1,3,5-triene', '1,3,5(10)-Oestratrien-3-ol-17-one', 'delta-1,3,5-Estratrien-3beta-ol-17-one', 'delta-1,3,5-Oestratrien-3beta-ol-17-one', 'delta-1,3,5-estratrien-3-beta-ol-17-one', '3-Hydroxyestra-1,3,5(10)-triene-17-one', 'delta-1,3,5-oestratrien-3-beta-ol-17-one', '(+)-Estrone', 'Estrone (E1)', '3-Hydroxy-17-keto-oestra-1,3,5-triene', 'CCRIS 285', '(+/-)-Oestrone', '3-Hydroxy-1,3,5(10)-estratrien-17-one', '(+/-)-Estrone', 'Aquest', 'Estrone DL-form [MI]', 'HSDB 3324', 'Unden (pharmaceutical)', 'Estrone, (+/-)-', 'NATURAL ESTROGENIC SUBSTANCE-ESTRONE', '1,3,5-Estratrien-3-ol-17-one', 'NSC 9699', '19973-76-3', 'EINECS 200-164-5', 'UNII-2DI9HA706A', 'Estrone (Standard)', 'BRN 1915077', '(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one', 'DTXSID4022367', 'Estradiol metabolite e1', '3-hydroxy-estra-1,3,5(10)-trien-17-one', 'NSC-9699', 'WAY 164397', 'Estrone [USP:INN:BAN]', 'CHEMBL1405', 'MLS000028475', '2DI9HA706A', 'DTXCID402367', 'X9XKA379T9', 'CHEBI:17263', 'EC 200-164-5', '3-08-00-01171 (Beilstein Handbook Reference)', 'Estra-1,3,5(10)-trien-17-one, 3-hydroxy-, (+/-)-', 'Estronum (INN-Latin)', 'SMR000058338', 'Estrona (INN-Spanish)', '3-hydroxyl-1,3,5(10)-estratien-17-one', 'ESTRONE (MART.)', 'ESTRONE [MART.]', 'ESTRONE (USP-RS)', 'ESTRONE [USP-RS]', 'Estrone (USP:INN:BAN)', '(13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one', '[2,4,6,7-3H]-E1', 'ESTRONE (USP MONOGRAPH)', 'ESTRONE [USP MONOGRAPH]', 'hydroxyestrones', 'Unden (pharmaceutical) (VAN)', '(9beta,13alpha)-3-Hydroxyestra-1,3,5(10)-Trien-17-One', 'Oestrone [Steroidal oestrogens]', 'Follidrin (tablets)', 'MFCD00003620', '(8R,9S,13S,14S)-3-HYDROXY-13-METHYL-6,7,8,9,11,12,13,14,15,16-DECAHYDRO-17H-CYCLOPENTA(A)PHENANTHREN-17-ONE', '(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one', 'Estrone (TN)', 'ETHINYLESTRADIOL IMPURITY C (EP IMPURITY)', 'ETHINYLESTRADIOL IMPURITY C [EP IMPURITY]', 'Estrone (JAN/USP/INN)', 'UNII-X9XKA379T9', '1,3,5-Oestratrien-3-ol-17-one', 'CAS-53-16-7', 'NCGC00015423-03', 'J3Z', 'CMC_13458', 'Estrone1516', 'ESTRONE [VANDF]', 'Opera_ID_330', 'ESTRONE [HSDB]', 'Estrone, >=99%', 'ESTRONE [INN]', 'ESTRONE [JAN]', 'ESTRONE [MI]', 'Prestwick0_000914', 'Prestwick1_000914', 'Prestwick2_000914', 'Prestwick3_000914', 'Spectrum5_002047', 'E0026', 'ESTRONE [WHO-DD]', 'bmse000549', 'E 9750', 'FOLLICULINUM [HPUS]', 'Lopac0_000513', 'SCHEMBL21702', 'BSPBio_000788', 'MLS001077340', 'MLS002695951', 'MLS006011890', 'BIDD:ER0145', 'ESTRONE [ORANGE BOOK]', 'SPBio_002977', 'BPBio1_000868', 'GTPL2818', 'MEGxm0_000444', 'SGCUT00128', 'Estrone 1.0 mg/ml in Methanol', 'ACon0_000083', 'ACon1_000122', 'BDBM17289', 'HY-B0234R', '[2,4,6,7-3H]-Estrone', 'G03CA07', 'G03CC04', 'HMS1570H10', 'HMS2090E22', 'HMS2097H10', 'HMS2232O15', 'HMS3261H07', 'HMS3714H10', 'BCP13336', 'HY-B0234', 'to_000049', 'Tox21_113567', 'Tox21_201375', 'Tox21_303651', 'Tox21_500513', 'BL-090', 'LMST02010004', 's1665', 'AKOS005622512', 'AKOS007930641', 'Tox21_113567_1', 'AC-1395', 'CCG-204604', 'DB00655', 'DS-6316', 'Estrone 100 microg/mL in Acetonitrile', 'LP00513', 'SDCCGSBI-0050497.P002', 'SMP1_000123', 'NCGC00023643-03', 'NCGC00023643-04', 'NCGC00023643-05', 'NCGC00023643-06', 'NCGC00023643-07', 'NCGC00023643-08', 'NCGC00023643-09', 'NCGC00023643-10', 'NCGC00023643-11', 'NCGC00023643-12', 'NCGC00023643-13', 'NCGC00023643-15', 'NCGC00023643-16', 'NCGC00023643-22', 'NCGC00179433-01', 'NCGC00179433-02', 'NCGC00179433-03', 'NCGC00257402-01', 'NCGC00258926-01', 'NCGC00261198-01', 'Estrone, meets USP testing specifications', 'D1,3,5(10)-Estratrien-3-ol-17-one', '3-Hydroxyoestra-1,3,5(10)-trien-17-one', 'AB00382990', 'CS-0694877', 'Estrone, VETRANAL(TM), analytical standard', 'EU-0100513', 'NS00010299', '3-hydroxy-estra-1,3,5(10)-triene-17-one', 'C00468', 'D00067', 'EN300-120636', 'AB00382990-16', 'AB00382990-17', 'AB00382990_18', 'estra-1(10),2,4-trien-17-one, 3-hydroxy-', 'Q414986', 'SR-01000000085', 'SR-01000075867', 'Q-201073', 'SR-01000000085-3', 'SR-01000075867-1', 'BRD-K81839095-001-04-6', 'BRD-K81839095-001-30-1', 'ESTRADIOL HEMIHYDRATE IMPURITY A [EP IMPURITY]', '86C77018-146D-4603-ACEA-CA0D8C4F1E2C', 'Estrone, European Pharmacopoeia (EP) Reference Standard', 'Z1530425070', 'Estrone, United States Pharmacopeia (USP) Reference Standard', 'Estrone, Pharmaceutical Secondary Standard; Certified Reference Material', '(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-2,4,6-trien-14-one', '(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one', '(8R,13S)-3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one', 'ACT02603', 'BBL033470', 'STK801833', '(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one', 'E1; Oestrone', 'estrone', 'Estrone', '53-16-7']	270.16198	3.2455700000000016	missing	mcebio	pluskal_mce_1D3_A21_id
WPPPFZJNKLMYBW-FAEUQDRCSA-N	WPPPFZJNKLMYBW	CC(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(O)C(OC(C)=O)C(=C1C)C2(C)C	CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C	142203-65-4	['142203-65-4', '9-Dihydro-13-acetylbaccatin III', '13-Acetyl-9-dihydrobaccatin III', '13-Acetyl-9-dihydrobaccatin-III', '7,9-Dideacetyl baccatin VI', '7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-', 'Ddabvi', '(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12,15-TRIS(ACETYLOXY)-1,9,11-TRIHYDROXY-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.0(3),(1)?.0?,?]HEPTADEC-13-EN-2-YL BENZOATE', '7,9-Dideacetylbaccatin VI', 'CHEMBL75533', 'SCHEMBL12650493', 'DTXSID60931386', 'WPPPFZJNKLMYBW-FAEUQDRCSA-N', '13-Acetyl-9-dihydrobaccatin-III?', 'AKOS030526095', 'CS-1097', 'AC-35027', 'AS-75339', 'HY-77434', 'PD012176', '4,10,13-Tris(acetyloxy)-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl benzoate', '7,11-Methano-1H-cyclodeca(3,4)benz(1,2-b)oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2aR-(2aalpha,4beta,4abeta,5alpha,6beta,9alpha,11alpha,12alpha,12aalph,12balpha))-', '9-DHAB III', '(2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol 6,9,12b-triacetate 12-benzoat', '9-DHAB III; 13-Acetyl-9-dihydrobaccatin III', '142203-65-4', '9-Dihydro-13-acetylbaccatin III', '142203-65-4']	630.267627	1.96049	negative	mcebio	pluskal_mce_1D3_A21_id
XFXZWVGQXNFWDE-UHFFFAOYSA-N	XFXZWVGQXNFWDE	CC(=O)N1CCCC1(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OCc1ccccc1	CC(=O)N1CCCC1(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OCc1ccccc1	KCC2 blocker 1	['KCC2 blocker 1', '1228439-36-8', 'CHEMBL1092257', '1228439-71-1', '(+)-benzyl 1-acetyl-2-(4-(methylsulfonyl)benzyl)pyrrolidine-2-carboxylate', 'benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate', '(+)-KCC2 blocker 1', 'BDBM50315361', 'AKOS040733519', 'HY-18172', 'MS-27214', 'CS-0007490', 'F94183', '(-)-benzyl 1-acetyl-2-(4-(methylsulfonyl)benzyl)pyrrolidine-2-carboxylate', 'benzyl 1-acetyl-2-(4-(methylsulfonyl)benzyl)pyrrolidine-2-carboxylate', 'KCC2 blocker 1', 'KCC2 blocker 1', '1228439-36-8']	415.145344	2.539670000000001	missing	mcebio	pluskal_mce_1D3_A21_id
VVPRQWTYSNDTEA-LLVKDONJSA-O	VVPRQWTYSNDTEA	CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	(R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM	['(R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM', '66279-77-4', 'Tocris-0526', 'CHEMBL1233250', 'SCHEMBL21594810', 'DTXSID30390603', 'NCGC00024634-01', 'Q27461043', '(2R)-3-carboxy-2-(hexanoyloxy)-N,N,N-trimethylpropan-1-aminium', '10331-23-4', '22671-29-0', 'L-Hexanoylcarnitine', 'Hexanoyl-L-carnitine', 'O-hexanoyl-L-carnitine', '(R)-Caproylcarnitine', 'O-hexanoyl-R-carnitine', '(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate', 'Hexanoylcarnitine', '(3R)-3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate', 'LMFA07070001', '(R)-hexanoylcarnitine', 'O-hexanoyl-(R)-carnitine', 'L-Carnitine hexanoyl ester', 'SCHEMBL8977796', 'CHEBI:84834', 'DTXSID701315275', 'XAA67129', 'AKOS037645115', 'AS-57241', 'Hexanoyl-L-carnitine, >=97.0% (TLC)', 'HY-113144', 'CS-0062269', 'Q27158103', '(R)-3-carboxy-N,N,N-trimethyl-2-[(1-oxohexyl)oxy]-1-Propanaminium inner salt', 'Hexanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt', 'L-Hexanoic acid ester with (3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt', '(R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM', 'L-Hexanoylcarnitine', '22671-29-0']	260.185635	1.6594	positive	mcebio	pluskal_mce_1D3_A21_id
BAOQJSULMWXFRK-GOSISDBHSA-N	BAOQJSULMWXFRK	O=C(CNC(=O)c1cc(C(F)(F)F)ccc1)NC1CCN(Cc2ccc(Cl)cc2)C1	O=C(CNC(=O)c1cc(C(F)(F)F)ccc1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1	CCR2 antagonist 4	['CCR2 antagonist 4', '226226-39-7', 'Teijin compound 1', 'CHEMBL255408', 'N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamidehydrochloride', 'N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'teijin-compound-1', 'BAOQJSULMWXFRK-GOSISDBHSA-N', 'BJA22639', 'BDBM50236430', 'AKOS040740191', 'CS-7875', 'NCGC00370812-01', 'MS-27904', 'HY-108323', '(R)-N-(2-(1-(4-chlorobenzyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)                              benzamide hydrochloride', '1313730-14-1', 'CCR2 antagonist 4 (hydrochloride)', 'N-[2-[[(3R)-1-[(4-CHLOROPHENYL)METHYL]-3-PYRROLIDINYL]AMINO]-2-OXOETHYL]-3-(TRIFLUOROMETHYL)BENZAMIDE HYDROCHLORIDE', 'N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride', 'SCHEMBL16424563', 'AKOS024457737', 'MS-28832', 'HY-103362', 'CS-0027747', 'Teijin compound 1 hydrochloride, >=98% (HPLC), powder', 'Teijin compound 1 (hydrochloride)', 'CCR2 antagonist 4', 'CCR2 antagonist 4 (hydrochloride)', '1313730-14-1']	439.127439	3.315170000000002	both	mcebio	pluskal_mce_1D3_A21_id
SGTNSNPWRIOYBX-MHZLTWQESA-N	SGTNSNPWRIOYBX	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	COc1c(OC)cc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	(-)-verapamil	['(-)-verapamil', '36622-29-4', '(S)-VERAPAMIL', '(S)-(-)-verapamil', '(S) Verapamil', '(-)-(S)-verapamil', 'CHEMBL36148', '(S)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile', 'CHEBI:77736', '(-)-3-(3,4-dimethoxyphenyl)-6-[(5,6-dimethoxyphenethyl)methylamino]hexane-3-carbonitrile', '(2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile', '9P7619E627', '(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', 's-verapamil', 'verapamil-s', '4YH', 'Tocris-0654', 'starbld0017717', 'Lopac-V-4629', 'CAS-152-11-4', 'NCIMech_000868', 'VERAPAMIL, (-)-', 'BIDD:GT0587', 'SCHEMBL14874635', 'SGTNSNPWRIOYBX-MHZLTWQESA-N', 'DTXSID301017708', 'UNII-9P7619E627', 'VERAPAMIL (S)-FORM [MI]', '2-(3,4-dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', 'EINECS 253-133-3', 'BDBM50005628', 'NCGC00016083-01', 'NCGC00016083-02', 'NCGC00016083-03', 'NCGC00016083-12', 'NCGC00016412-01', 'NCGC00024710-01', 'NCGC00686699-01', 'Q27147328', '(-)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile(verapamil)', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, (.ALPHA.S)-', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, (S)-', 'Benzeneacetonitrile, alpha-(3((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha(1-methylethyl)-, (alpha,S)-', '36622-28-3', '(S)-Verapamil (hydrochloride)', '(-)-Verapamil Hydrochloride', 'S(-)-VERAPAMIL', '(S)-(-)-Verapamil Hydrochloride', '(S)-Verapamil Hydrochloride', 'Verapamil hydrochloride, (-)-', '5002H7B3FO', '(S)-(-)-Verapamil (hydrochloride)', '(2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride', '(S)-5-((3,4-Dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile hydrochloride', 'S(-)-Verapamil hydrochloride hydrate', 'S-Verapamil HCl', '(S)-verapamil HCl', '(S)-verapamil.HCl', '1329611-24-6', 'starbld0016677', 'UNII-5002H7B3FO', 'SCHEMBL8759334', 'CHEBI:77741', 'EINECS 253-132-8', 'CCG-35758', 'CCG-36091', 'HY-135336A', '(S)-(-)-Verapamil-[d6] Hydrochloride', 'LU 33926', 'LU-33926', 'MS-29128', 'CS-0111669', 'VERAPAMIL (S)-FORM HYDROCHLORIDE [MI]', 'Q27147338', '(-)-(3-Cyano-3-(3,4-dimethoxyphenyl)hex-6-yl)(2-(3,4-dimethoxyphenyl)ethyl)methylammonium chloride', '(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile hydrochloride', '(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium chloride', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, MONOHYDROCHLORIDE, (.ALPHA.S)-', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, MONOHYDROCHLORIDE, (S)-', 'Benzeneacetonitrile, .alpha.-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)-, (.alpha.S)-, hydrochloride (1:1)', '(-)-verapamil', '(S)-Verapamil (hydrochloride)', '36622-28-3']	454.283158	3.1340200000000014	positive	mcebio	pluskal_mce_1D3_A21_id
QZZCUOVXHPAQRQ-UHFFFAOYSA-N	QZZCUOVXHPAQRQ	CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O	CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O	GSK620	['GSK620', '2088410-46-0', '1-Benzyl-N5-cyclopropyl-N3-methyl-2-oxo-1,2-dihydropyridine-3,5-dicarboxamide', '1-Benzyl-5-N-cyclopropyl-3-N-methyl-2-oxopyridine-3,5-dicarboxamide', 'QCZ', 'starbld0044048', 'CHEMBL4635134', 'SCHEMBL18584671', 'GSK620?', 'EX-A4628', 'BDBM50543359', 's9685', 'AKOS040759621', 'MS-24854', 'CID 126648559', 'HY-137892', 'CS-0142650', 'G17611', '1-benzyl-N5-cyclopropyl-N3-methyl-2-oxopyridine-3,5-dicarboxamide', 'GSK620', 'GSK620', '2088410-46-0']	325.142641	1.8841599999999992	both	mcebio	pluskal_mce_1D3_A21_id
HAVJATCHLFRDHY-KSZYUSJVSA-N	HAVJATCHLFRDHY	COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4	COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	harringtonine	"['harringtonine', 'Harringtonin', '26833-85-2', ""2'R-Harringtonine"", 'NSC-124147', 'CHEBI:5626', 'NSC124147', 'Alkaloid C from cephalotaxus', '088662H40F', 'NSC 124147', 'harringtonine(8ci)', ""1-((1S,3aR,14bS)-2-methoxy-1,5,6,8,9,14b-hexahydro-4H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]pyrrolo[1,2-a]azepin-1-yl) 4-methyl (R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)succinate"", 'Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester)', 'Cephalotaxine, 4-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester)', 'UNII-088662H40F', 'ZJ-H', 'SCHEMBL138806', 'HARRINGTONINE [WHO-DD]', 'CHEMBL433257', 'HAVJATCHLFRDHY-KSZYUSJVSA-N', 'HY-N0862', 'BDBM50480315', 's9063', 'AKOS030526125', 'CCG-269921', 'CS-3909', 'AS-56357', 'NCI60_000568', 'TRANS-2-BUTENE-1,4-DICARBOXYLICACID', 'Q27106830', 'MCPA-L-carnitine-d9 Chloride (Mixture of Diastereomers)', 'Z2967326050', ""(R)-1-((11bS,12S,14aR)-13-Methoxy-2,3,5,6,11b,12-hexahydro-1H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]pyrrolo[1,2-a]azepin-12-yl) 4-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)succinate"", '1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate', '25302-09-4', 'Cephalotaxine, 4-methyl-, 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester), (3(R))-', 'Cephalotaxine, 4-methyl-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester), (3(R))-', 'DTXSID501016801', 'MFCD28978177', 'Cephalotaxine,3-[4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate]', 'harringtonine', 'Harringtonine', '26833-85-2']"	531.246832	1.1563600000000007	positive	mcebio	pluskal_mce_1D3_A21_id
IOWMKBFJCNLRTC-GHMQSXNDSA-N	IOWMKBFJCNLRTC	CC(C)C(O)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	24-hydroxycholesterol	['24-hydroxycholesterol', '30271-38-6', 'cholest-5-ene-3beta,24-diol', '(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'SCHEMBL200705', 'CHEBI:50515', 'IOWMKBFJCNLRTC-GHMQSXNDSA-N', 'HY-N2370', 'AKOS040732270', 'CS-6969', 'MS-26875', 'PD100217', 'DB-292552', 'G60941', 'Q27122095', '24-hydroxycholesterol', '24-Hydroxycholesterol', '30271-38-6']	402.349781	6.359500000000009	missing	mcebio	pluskal_mce_1D3_A22_id
LKBXWNYXDMSFQU-ONNFQVAWSA-N	LKBXWNYXDMSFQU	O=C(O)Cc1cc2c(cc1)oc(-c1cc(F)c(NC(=O)C=Cc3ccc(Br)cc3)cc1)n2	O=C(O)Cc1cc2c(cc1)oc(-c1cc(F)c(NC(=O)/C=C/c3ccc(Br)cc3)cc1)n2	OGT 2115	['OGT 2115', '853929-59-6', 'OGT2115', 'CHEMBL196875', '(E)-2-(2-(4-(3-(4-bromophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid', '2-[4-[[3-(4-Bromophenyl)-1-oxo-2-propenyl]amino]-3-fluorophenyl]-5-benzoxazoleacetic acid', '2-(2-{4-[(2E)-3-(4-Bromophenyl)prop-2-enamido]-3-fluorophenyl}-1,3-benzoxazol-5-yl)acetic acid', 'SCHEMBL6821029', 'SCHEMBL20280936', 'BDBM50165652', 'AKOS024457253', 'AKOS040742328', 'NCGC00371087-01', 'MS-29198', 'HY-100898', 'CS-0020563', '2-(2-(4-(3-(4-bromophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid', '(2-{4-[3-((E)-4-Bromo-phenyl)-acryloylamino]-3-fluoro-phenyl}-benzooxazol-5-yl)-acetic acid', '2-[2-[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid', 'EC-000.2423', '2-[4-[3-(4-Bromophenyl)acryloylamino]-3-fluorophenyl]benzoxazole-5-acetic acid', 'OGT 2115', 'OGT 2115', '853929-59-6']	494.027747	4.376930000000002	both	mcebio	pluskal_mce_1D3_A22_id
XTKGXPFBKPYFDW-UHFFFAOYSA-N	XTKGXPFBKPYFDW	NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1	NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1	71079-08-8	['71079-08-8', '4-(4-Guanidinobenzoyloxy)phenylacetate', '4-[[4-[(aminoiminomethyl)amino]benzoyl]oxy]benzeneacetic acid', 'FOY 251 free base', '2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic Acid', '4-GBCE', 'FOY 251 (free base)', 'Foy-251', '2-(4-((4-Guanidinobenzoyl)oxy)phenyl)acetic acid', 'CHEMBL433135', 'FOY251', 'SCHEMBL4752930', 'CHEMBL1185793', 'BDBM50031709', 'AKOS015994614', '487JA5G388', 'HS-0044', 'HY-19727', '4-(4-guanidinobenzoyloxy)phenyl acetic acid', 'CS-0016500', 'D93554', 'Benzeneacetic acid, 4-[[4-[(aminoiminomethyl)amino]benzoyl]oxy]-', '4-Guanidino-benzoic acid 4-carboxymethyl-phenyl ester; compound with methanesulfonic acid', '71079-09-9', 'FOY 251', '4-(4-Guanidinobenzoyloxy)phenylacetic acid', 'FOY-251 mesylate', '4-GBCE (methanesulfonate)', '2-(4-((4-Guanidinobenzoyl)oxy)phenyl)acetic acid methanesulfonic acid salt', '2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;methanesulfonic acid', '4-[[4-[(AMINOIMINOMETHYL)AMINO]BENZOYL]OXY]-BENZENEACETIC ACID MONOMETHANESULFONATE', 'FOY 251Camostat metabolite', 'SCHEMBL1649708', 'SCHEMBL11417275', 'DTXSID20991365', 'EX-A5589', 'HY-19727A', 's3511', 'CS-0016501', 'FT-0668867', 'EN300-7455534', '2-[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid; methanesulfonic acid', '{4-[(4-Carbamimidamidobenzoyl)oxy]phenyl}acetic acid--methanesulfonic acid (1/1)', '2-(4-((4-guanidinobenzoyl)oxy)phenyl)acetic acid--methanesulfonic acid (1/1)', 'Benzeneacetic acid, 4-((4-((aminoiminomethyl)amino)benzoyl)oxy)-, monomethanesulfonate', '71079-08-8', 'FOY 251', '71079-09-9']	313.106256	0.4853600000000006	both	mcebio	pluskal_mce_1D3_A22_id
QWCJHSGMANYXCW-UHFFFAOYSA-N	QWCJHSGMANYXCW	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	sulfaphenazole	"['sulfaphenazole', '526-08-9', 'Sulphaphenazole', 'Sulfabid', 'Sulfafenazol', 'Sulfaphenazon', 'Plisulfan', 'Raziosulfa', 'Depocid', 'Depotsulfonamide', '4-Amino-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide', 'Sulfaphenazol', 'Sulphenazole', 'Sulfaphenylpyrazole', 'Sulfaphenylpipazol', 'Sulfaphenazolum', 'Sulfafenazolo', 'Firmazolo', 'Paidazolo', 'Eftolon', 'Inamil', 'Isarol', 'Merian', 'Orisul', 'Microtan pirazolo', '1-Phenyl-5-sulfanilamidopyrazole', '5-Sulfanilamido-1-phenylpyrazole', 'Sulfaphenylpyrazol', 'Phenylsulfapyrazole', ""N'-(1-Phenylpyrazol-5-yl)sulfanilamide"", 'Solfafenazolo', '3-(p-Aminobenzenesulfonamido)-2-phenylpyrazole', 'Sulfafenazolo [Italian]', 'Benzenesulfonamide, 4-amino-N-(1-phenyl-1H-pyrazol-5-yl)-', 'Sulfafenazol [INN-Spanish]', 'Sulfaphenazol [INN-French]', 'Sulfaphenazolum [INN-Latin]', '4-amino-N-(2-phenylpyrazol-3-yl)benzenesulfonamide', 'N1-(1-Phenylpyrazol-5-yl)sulfanilamide', 'UNII-0J8L4V3F81', 'N(sup 1)-(1-Phenylpyrazol-5-yl)sulfanilamide', '4-amino-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide', 'EINECS 208-384-3', 'NSC-757859', 'Sulfaphenazole-d4', 'BRN 0308518', 'DTXSID2044131', 'CHEBI:77780', 'N(1)-(1-Phenylpyrazol-5-yl)sulfanilamide', '0J8L4V3F81', 'Sulfanilamide, N(sup 1)-(1-phenylpyrazol-5-yl)-', 'CHEMBL1109', '1420043-53-3', 'DTXCID0024131', '5-25-09-00415 (Beilstein Handbook Reference)', 'MFCD00057226', 'NSC 757859', 'NCGC00015925-02', 'CAS-526-08-9', 'Solfafenazolo [DCIT]', 'Sulfafenazol (INN-Spanish)', 'Sulfaphenazol (INN-French)', 'Sulfaphenazolum (INN-Latin)', 'SULFAPHENAZOLE (MART.)', 'SULFAPHENAZOLE [MART.]', 'Orisulf', '4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benze-ne-13C6-sulfonamide', 'Isarol V', 'SMR000326684', 'Prestwick_454', 'SR-01000075649', 'Lopac-S-0758', 'Sulfaphenazole (JAN/INN)', 'Sulfonylpyrazol', 'Sulfaphenazole [INN:BAN:JAN]', 'Sulfabid (TN)', 'Spectrum_001406', 'Prestwick0_000021', 'Prestwick1_000021', 'Prestwick2_000021', 'Prestwick3_000021', 'Spectrum2_001943', 'Spectrum3_001741', 'Spectrum4_000443', 'Spectrum5_001185', 'Sulfaphenazole, >=98%', 'Sulfanilamide, N1-(1-phenylpyrazol-5-yl)-', 'Sulfaphenazole 100 microg/mL in Acetonitrile', 'SULFAPHENAZOLE [MI]', 'SULFAPHENAZOLE [INN]', 'SULFAPHENAZOLE [JAN]', 'Lopac0_001095', 'BSPBio_000081', 'BSPBio_003442', 'KBioGR_000826', 'KBioSS_001886', 'MLS000859612', 'MLS001056713', 'DivK1c_000303', 'SCHEMBL122040', 'SPECTRUM1501143', 'SPBio_002002', 'SPBio_002005', 'BPBio1_000091', 'SULFAPHENAZOLE [WHO-DD]', 'GTPL11352', 'HMS500P05', 'KBio1_000303', 'KBio2_001886', 'KBio2_004454', 'KBio2_007022', 'KBio3_002662', '4-Amino-N-(1-phenyl-1H-pyrazol-5-yl)-benzenesulfonamide', '4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfonamide', 'J01ED08', 'NINDS_000303', 'HMS1568E03', 'HMS1921J13', 'HMS2095E03', 'HMS2235J21', 'HMS3263K12', 'HMS3373E16', 'HMS3712E03', 'Pharmakon1600-01501143', 'Sulfaphenazole, >=98% (HPLC)', 'BCP27626', 'HY-B1218', 'STR05485', 'SULFAPHENAZOLE [ORANGE BOOK]', 'Tox21_110262', 'Tox21_501095', 'BDBM50090677', 'CCG-39431', 'NSC757859', 'Pyrazole, 1-phenyl-5-sulfanilamido-', 's3673', 'AKOS003348743', 'Tox21_110262_1', '1ST4057', 'CS-4843', 'DB06729', 'LP01095', 'SDCCGSBI-0051065.P004', 'IDI1_000303', 'NCGC00015925-01', 'NCGC00015925-03', 'NCGC00015925-04', 'NCGC00015925-05', 'NCGC00015925-06', 'NCGC00015925-07', 'NCGC00015925-08', 'NCGC00015925-09', 'NCGC00015925-10', 'NCGC00015925-12', 'NCGC00015925-13', 'NCGC00015925-17', 'NCGC00094368-01', 'NCGC00094368-02', 'NCGC00094368-03', 'NCGC00094368-04', 'NCGC00094368-05', 'NCGC00261780-01', 'SBI-0051065.P003', 'AB00052218', 'EU-0101095', 'FT-0761575', 'NS00006369', 'BIM-0051065.0001', 'D01954', 'D70410', 'S 0758', 'AB00052218_10', 'EN300-7419010', 'Q6577293', 'SR-01000075649-2', 'SR-01000075649-7', 'SR-01000075649-8', 'SR-01000075649-9', 'BRD-K10671814-001-05-6', 'BRD-K10671814-001-09-8', 'BRN-0308518; BRN0308518; BRN 0308518;Sulfabid;Sulfaphenylpyrazol;Sulphaphenazole', 'ALBB-025160', 'STK663863', '4-amino-N-(1-phenyl-1H-pyrazol-5-yl)-1-benzenesulfonamide', 'sulfaphenazole', 'Sulfaphenazole', '526-08-9']"	314.083747	1.1960599999999997	negative	mcebio	pluskal_mce_1D3_A22_id
VMXUWOKSQNHOCA-UKTHLTGXSA-N	VMXUWOKSQNHOCA	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	ranitidine	"['ranitidine', '66357-35-5', 'Ranitidine Base', 'Raticina', 'Coralen', 'Gastrial', 'Quantor', 'Rantidine', 'ZANTAC', 'Ranisen', 'Ratic', 'Taural', 'Ranitidina', 'Ranitidinum', 'Mauran', 'Ranitidin', 'Ranitidine free base', 'CHEBI:8776', ""1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-"", 'Zantac (TN)', 'CHEMBL512', ""1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-"", '82530-72-1', '66357-35-5 (free base)', 'NCGC00015876-07', 'Gavilast', 'Ranitidine [USAN:BAN:INN]', 'RND', 'Ranitidine (TN)', ""(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine"", '{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}[(E)-1-(methylamino)-2-nitroethenyl]amine', 'dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine', ""n-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-n'-methyl-2-nitro-1,1-ethenediamine"", 'CAS-66357-35-5', '1185514-83-3', '(E)-N-(2-(((5-((Dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', 'Ranitidine (USAN/INN)', 'DTXCID00820068', 'SR-01000075288', '(E)-ranitidine', ""(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine"", 'Ranitidine Impurity J', 'Tocris-1967', 'Lopac-R-101', 'Prestwick2_000201', 'Spectrum5_001189', 'Epitope ID:127515', 'Ranitidine HCL 1/2 Type', 'Lopac0_001073', ""N'-[2-[[5-(Dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-N-methyl-2-nitro-ethene-1,1-diamine hydrochloride"", 'BIDD:GT0179', 'SPECTRUM1501151', 'GTPL1234', 'BDBM22893', 'CHEBI:92246', 'HMS501F22', ""N-[2-[[5-[(Dimethylamino)methyl]furfuryl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethenediamine"", 'BDBM237183', 'DTXSID101112063', 'HMS1921L07', 'HMS2092H15', 'HMS3886A16', 'Pharmakon1600-01501151', 'Ranitidine (Form I And Form Ii)', 'BCP21325', 'HY-B0693', 'Tox21_110250', 'Tox21_302372', 'CCG-39025', 'MFCD00081180', 'NSC757851', 's5662', 'STK619092', 'AKOS005552967', 'Tox21_110250_1', 'KS-5230', 'SDCCGSBI-0051043.P004', 'IDI1_000440', 'NCGC00015876-01', 'NCGC00015876-02', 'NCGC00015876-03', 'NCGC00015876-04', 'NCGC00015876-05', 'NCGC00015876-06', 'NCGC00015876-08', 'NCGC00015876-09', 'NCGC00015876-11', 'NCGC00015876-16', 'NCGC00018108-01', 'NCGC00018108-02', 'NCGC00018108-03', 'NCGC00024387-02', 'NCGC00094913-01', 'NCGC00094913-02', 'NCGC00094913-03', 'NCGC00094913-04', 'NCGC00094913-05', 'NCGC00256269-01', '({5-[(2-{[(1E)-1-(methylamino)-2-nitrovinyl]amino}ethylthio)methyl](2-furyl)}m ethyl)dimethylamine', ""(E)-N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine"", 'AC-12712', 'BR166204', 'SBI-0051043.P003', 'CAS-66357-59-3', 'CS-0009591', 'NS00000209', 'EN300-97101', 'D00422', 'D97790', 'AB00052223-10', 'AB00052223_11', 'AB00052223_12', 'A835434', 'A899862', 'L000504', 'SR-01000075288-3', 'BRD-K70505054-001-02-9', 'Q21971328', ""N-[2-[[5-[(Dimethylamino)methyl]furfuryl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethylenediamine"", '(1E)-N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-Na(2)-methyl-2-nitro-1,1-ethenediamine', '(E)-N-(2-((5-((dimethylamino)methyl)furan-2-yl)methylthio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', ""(E)-N1'-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine"", ""(E)-N1'-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine;Ranitidine base"", ""1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-, (E)-"", 'dimethyl[(5-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine', ""N-(2-(((5-((Dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-N'-methyl-2-nitroethene-1,1-diamine"", ""N-[2-[[[5-[(Dimethylamino)methyl]-2 -furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethanediamine"", ""N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethene-1,1-diamine"", ""N-[2-[[5-[(dimethylamino)methyl]furfuryl]thio]ethyl]-N'-methyl-2-nitrovinylidenediamine monohydrochloride;Ranitidine HCl"", ""N1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine"", 'Gastrosedol', 'Microtid', 'Ptinolin', 'Ranidine', 'Raniogas', 'Ranitiget', 'Rantacid', 'Duractin', 'Ulceranin', 'Weichilin', 'Xanidine', 'Zantadin', 'Achedos', 'Acidex', 'Atural', 'Axoban', 'Ezopta', 'Istomar', 'Logast', 'Quicran', 'Radinat', 'Randin', 'Raniter', 'Sampep', 'Urantac', 'Verlost', 'Vesyca', 'Vizerul', 'Weidos', 'Zantab', 'Ranin', 'Ul-Pep', 'Ranitidinum [INN-Latin]', 'Ranitidina [INN-Spanish]', 'DTXSID8045191', ""(1E)-N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethenediamine"", 'N-[(E)-1-(Methylamino)-2-nitroethenyl]-2-[[[2-[(dimethylamino)methyl]-5-furanyl]methyl]thio]ethanamine', '66357-59-3', 'Ranitidine (hydrochloride)', 'ranitidine hydrochloride', 'Ranitidine HCL', 'Fendibina', 'Gastridina', 'Gastrolav', 'Kuracid', 'Raniberl', 'Ranibloc', 'Alquen', 'Rani-nerton', 'Nu-Ranit', '71130-06-8', 'Rani-Q', 'Santanol', 'Tanidina', 'Toriol', 'Radin', 'CHEBI:8777', 'Raniben', 'Ranibeta', 'Azantac', ""(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;hydrochloride"", 'MFCD00941509', '{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}[(Z)-1-(methylamino)-2-nitroethenyl]amine hydrochloride', 'SMR000653467', ""N-(2-((5-((Dimethylamino)methyl)furfuryl)thio)ethyl)-N'-methyl-2-nitrovinylidenediamine monohydrochloride"", 'C13H22N4O3S.HCl', 'Zantic', 'Zantac;Noctone', 'AH19065', 'AH-19065', 'Prestwick_635', 'EINECS 275-207-4', 'Ranitidine (Zantac)', 'Ranitidine hydrochloride 100 microg/mL in Acetonitrile', 'Epitope ID:127516', 'MLS001146938', 'MLS002548856', 'CHEMBL1092473', 'HY-B0281A', 'HMS1568J03', 'AMY24712', 'BCP28420', ""N-[2-[5-[(Dimethylamino)methyl]furfurylthio]ethyl]-N'-methyl-2-Nitro-1,1-ethenediamine Hydrochloride"", 'Tox21_501073', 'HB2630', 's1801', 'Ranitidine hydrochloride (JP17/USP)', 'AKOS015895250', 'CCG-212946', 'LP01073', 'NC00479', 'Ranitidine for impurity A identification', 'NCGC00094351-01', 'NCGC00261758-01', 'AC-12743', ""N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethene-1,1-diamine hydrochloride"", 'EU-0101073', 'R-101', 'R0073', 'SW196800-3', 'BIM-0051043.0001', 'D00673', 'A835435', 'SR-01000075288-2', 'W-104534', 'Z3247239485', ""(E)-N-(2-(((5-((dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-N'-methyl-2-nitroethene-1,1-diamine hydrochloride"", ""(E)-N1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine hydrochloride"", ""(E)-N1'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine hydrochloride"", ""1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-, hydrochloride"", ""N-(2-(((5-((Dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-N'-methyl-2-nitroethene-1,1-diamine hydrochloride"", 'N-(2-(((5-((Dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diaminehydrochloride', ""n-(2-((5-(dimethylaminomethyl)furan-2-yl)methylsulfanyl)ethyl)-n'-methyl-2-nitroethene-1,1-diamine hcl"", ""N-[2-[[[5-[(Dimethylamino)methyl]-2 -furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-1,1-e thanediamine hydrochloride"", 'ranitidine', 'Ranitidine (hydrochloride)', '66357-59-3']"	314.141262	1.3495799999999998	both	mcebio	pluskal_mce_1D3_A22_id
IRZRJANZDIOOIF-GAJNKVMBSA-N	IRZRJANZDIOOIF	CC1(O)C(O)C(CO)OC1n1ccc2c(N)ncnc21	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21	443642-29-3	"['443642-29-3', ""7-Deaza-2'-C-methyladenosine"", 'Lamevudine', 'MK-0608', '(2R,3R,4R,5R)-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyltetrahydrofuran-3,4-diol', 'QRR62J6WEF', 'MFCD14584964', 'MK-608', '(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol', '7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol', 'UNII-QRR62J6WEF', 'H5V', 'MK 0608', 'SCHEMBL733423', 'CHEMBL236207', ""7-Deaza-2'-C-Methyl-adenosine"", 'DTXSID60963208', 'IRZRJANZDIOOIF-GAJNKVMBSA-N', ""7-Deaza-2'-C-methyl-D-adenosine"", 'AKOS015840274', 'AKOS015901326', 'AS-82894', 'HY-10244', 'A7035', ""BETA-2'-C-METHYL-7-DEAZA-ADENOSINE"", 'CS-0002510', 'F12808', 'Q23309937', ""4-Amino-7-(2'-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine"", '4-Amino-7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine', ""7-(2'-c-methyl-beta-d-ribofuranosyl)-4-amino-pyrrolo[2,3-d]pyrimidine"", '7H-Pyrrolo(2,3-d)pyrimidin-4-amine, 7-(2-C-methyl-beta-D-ribofuranosyl)-', '7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(2-C-methyl-b-D-ribofuranosyl)-', '7H-PYRROLO(2,3-D)PYRIMIDIN-4-AMINE, 7-(2-C-METHYL-.BETA.-D-RIBOFURANOSYL)-', '(2R,3R,4R,5R)-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol', '1001913-41-2', 'BBL103031', 'STL556840', '7-(2-Methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-4-amine', '(2R,3R,4R,5R)-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyl tetrahydrofuran-3,4-diol', '443642-29-3', 'MK-0608', '443642-29-3']"	280.117155	-1.7939299999999998	both	mcebio	pluskal_mce_1D3_A22_id
JBDHZKLJNAIJNC-LLVKDONJSA-N	JBDHZKLJNAIJNC	C#CCOC(=O)C(C)Oc1ccc(Oc2c(F)cc(Cl)cn2)cc1	C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2c(F)cc(Cl)cn2)cc1	Clodinafop-Propargyl	['Clodinafop-Propargyl', '105512-06-9', 'Topik', 'Clodinafop Propargyl', 'Clodinafop-propargyl [ISO]', 'Clodinafop-propargyl ester', 'QEH394TY6Y', 'DTXSID6032354', 'prop-2-ynyl (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate', '(R)-2-(4-((5-chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propionic acid 2-propynyl ester', 'Discover', 'prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate', 'Propanoic acid, 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-,2-propynyl ester, (2R)-', 'Clodinafop-propargyl ester 10 microg/mL in Acetonitrile', 'Clodinafop-propargyl ester 100 microg/mL in Acetonitrile', 'Propanoic acid, 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-, 2-propynyl ester, (2R)-', 'HSDB 7007', 'UNII-QEH394TY6Y', 'CGA 184927', 'Discover Herbicide', 'Clodinafop-proargyl', 'Propanoic acid, 2-(4-((5-chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)-, 2-propynyl ester, (2R)-', 'clodinafop propargyl ester', 'SCHEMBL63885', 'CHEMBL1898102', 'DTXCID4012354', 'AMY3554', 'CLODINAFOP-PROPARGYL [MI]', 'CHEBI:132921', 'CLODINAFOP-PROPARGYL [HSDB]', 'DNDI1246788', 'Tox21_300724', 'MFCD01632328', '2-Propynyl (R)-2-[4-(5-chloro-3-fluoro-2-pyridinyloxy)phenoxy]propionate', 'AKOS015961771', 'AC-1858', 'CGA-184927', 'KS-5120', 'Propanoic acid, 2-(4-((5-chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)-, 2-propynyl ester, (R)-', 'NCGC00164311-01', 'NCGC00164311-02', 'NCGC00164311-03', 'NCGC00254630-01', 'HY-136380', 'C3552', 'CAS-105512-06-9', 'CS-0128860', 'NS00000112', 'D89566', 'A801252', 'Q-101471', 'Q1102118', 'Clodinafop-propargyl ester 1000 microg/mL in Acetone', 'Clodinafop-propargyl, PESTANAL(R), analytical standard', '(R)-prop-2-ynyl 2-(4-(5-chloro-3-fluoropyridin-2-yloxy)phenoxy)propanoate', 'prop-1-ynyl 2-[4-[(5-chloro-3-fluoro-2-pyridyl)oxy]phenoxy]propanoate', 'prop-2-ynyl (R)-2-[4-(5-chloro-3-fluoro-2-pyridyloxy)phenoxy]propionate', '2-propynyl (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate', '2-PROPYNYL (R)-2-(4-(5-CHLORO-3-FLUORO-2-PYRIDYLOXY)PHENOXY)PROPIONATE', '(2R)-2-(4-((5-CHLORO-3-FLUORO-2-PYRIDINYL)OXY)PHENOXY)PROPANOIC ACID 2-PROPYN-1-YL ESTER', '126301-94-8', '(R)-Prop-2-yn-1-yl 2-(4-((5-chloro-3-fluoropyridin-2-yl)oxy)phenoxy)propanoate', 'propynyl (r)-2-(4-((5-chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoate', 'Clodinafop-Propargyl', 'Clodinafop-propargyl', '105512-06-9']	349.051714	2.2228700000000003	positive	mcebio	pluskal_mce_1D3_A22_id
VOXXWSYKYCBWHO-MRVPVSSYSA-N	VOXXWSYKYCBWHO	O=C(O)C(O)Cc1ccccc1	O=C(O)[C@H](O)Cc1ccccc1	7326-19-4	['7326-19-4', '(R)-2-Hydroxy-3-phenylpropionic acid', '(R)-2-hydroxy-3-phenylpropanoic acid', 'D-(+)-3-Phenyllactic acid', '(2R)-2-hydroxy-3-phenylpropanoic acid', '(R)-3-Phenyllactic acid', 'D-3-phenyllactic acid', 'D-(+)-Phenyllactic acid', '(R)-phenyllactate', 'MFCD00078062', '(2R)-2-Hydroxy-3-phenyl-propanoic acid', '3-Phenyllactic acid, (R)-', '68L11J0XBS', 'D-?(+)?-?Phenyllactic acid', '(R)-(+)-3-Phenyllactic Acid', '(R)-3-(phenyl)lactate', '3-Phenyl-D-lactic acid', 'L-Phenyl Lactate', '(2S)-2-Hydroxy-3-phenylpropionic acid', 'L-3-Phenyllactate', '(+)-2-Hydroxy-3-phenylpropionic acid', '(s)-b-phenyllactic', 'EINECS 230-803-3', 'l-2-hydroxy-3-phenyl-propionic acid', '(-)-b-phenyllactate', '(s)-beta-phenyllactic', '(R)-|A-Hydroxy-3-phenylpropionic acid', '(-)-3-Phenyllactate', '(-)-beta-phenyllactate', '(S)-3-phenyl-Lactate', '(-)-b-phenyllactic acid', 'D/L-3-phenyllactic acid', '(-)-beta-phenyllactic acid', '(S)-3-phenyl-Lactic acid', 'UNII-68L11J0XBS', 'SCHEMBL180366', '(s)-a-hydroxy-benzenepropanoate', 'CHEBI:32978', 'DTXSID70904708', '(-)-2-Hydroxy-3-phenylpropanoate', '(-)-2-Hydroxy-3-phenylpropionate', '(s)-a-hydroxy-benzenepropanoic acid', '(s)-alpha-hydroxy-benzenepropanoate', '(2S)-2-Hydroxy-3-phenylpropionate', '(2R)-hydroxy-3-phenylpropanoic acid', '(R)-2-hydroxy-3-phenylpropanoicacid', 'FD1250', 's6326', 'D-(+)-3-Phenyllactic acid, 98%', 'AKOS005146076', 'AKOS016015834', '(-)-2-Hydroxy-3-phenylpropanoic acid', '(-)-2-Hydroxy-3-phenylpropionic acid', 'AC-5644', 'CS-W020670', '(rac)-2-hydroxy-3-phenylpropionic acid', '(s)-alpha-hydroxy-benzenepropanoic acid', 'DS-14380', 'HY-30219', 'DB-031276', '(R)-(+)-2-Hydroxy-3-phenylpropionic Acid', 'AM20060716', 'NS00081021', 'P1981', 'C05607', 'EN300-116770', 'Q22574124', 'Z1255364914', 'L-beta-Phenyllactic acid', 'ACT04289', 'AK-44083', 'D-\u200b(+)\u200b-\u200bPhenyllactic acid', '7326-19-4', 'D-\u200b(+)\u200b-\u200bPhenyllactic acid', '7326-19-4']	166.062994	0.61989	negative	mcebio	pluskal_mce_1D3_A22_id
YTFVRYKNXDADBI-SNAWJCMRSA-N	YTFVRYKNXDADBI	COc1cc(C=CC(=O)O)cc(OC)c1OC	COc1cc(/C=C/C(=O)O)cc(OC)c1OC	3,4,5-TRIMETHOXYCINNAMIC ACID	['3,4,5-TRIMETHOXYCINNAMIC ACID', '90-50-6', '20329-98-0', 'O-Methylsinapic acid', 'SINAPIC ACID METHYL ETHER', '3,4,5-Trimethoxyphenylacrylic acid', '(E)-3-(3,4,5-trimethoxyphenyl)acrylic acid', '3-(3,4,5-trimethoxyphenyl)acrylic acid', '(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid', 'NSC 66175', '3,4,5-Trimethoxy cinnamic acid', '(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid', '3,4,5-Trimethoxy-trans-cinnamic acid', '2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, (2E)-', '2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-', 'Cinnamic acid, 3,4,5-trimethoxy-', 'MFCD00004388', 'trans-3,4,5-Trimethoxycinnamic acid', '3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid', 'NSC66175', '(e)-3,4,5-trimethoxycinnamic acid', 'NSC-66175', 'C9096D920O', 'Cinnamic acid, 3,4,5-trimethoxy-, (E)-', '2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, (E)-', 'SMR000371917', '(2E)-3-(3,4,5-trimethoxyphenyl)acrylic acid', 'EINECS 201-999-8', 'BRN 1537834', 'CHEBI:566519', 'O-Methylsinapate', 'Spectrum5_000448', 'bmse010224', '3,5-Trimethoxycinnamic acid', '3,4,5-Trimethoxy cinnamate', 'BSPBio_002796', 'SPECTRUM290032', '2-10-00-00354 (Beilstein Handbook Reference)', 'MLS000757621', 'MLS002207275', 'SCHEMBL207441', 'CHEMBL501235', 'Cinnamic acid,4,5-trimethoxy-', '3,4,5-Trimethoxyphenylacrylate', 'UNII-C9096D920O', 'CHEBI:228320', 'BDBM232204', 'DTXSID701298647', 'HMS2232E22', 'HMS3886I07', '3, 4, 5-Trimethoxycinnamic Acid', 'BBL011951', 'CCG-39479', 's4961', 'STK500969', 'AKOS000120453', '3,4,5-Trimethoxycinnamic acid, 97%', 'BS-4465', 'CS-W012839', 'HY-W012123', 'SDCCGMLS-0066950.P001', '3,4,5-Trimethoxycinnamic acid (TMCA)', 'NCGC00095563-01', 'NCGC00095563-02', '2-Propenoic acid,4,5-trimethoxyphenyl)-', 'AC-16693', 'AC-24565', 'AC-34784', 'AS-11999', '3-(3,4,5-Trimethoxyphenyl)propenoic acid', '(E)-3-(3,4,5-trimethoxyphenyl)acrylicacid', '3,4,5-Trimethoxycinnamic acid, pred. trans', '3-(3,5-Trimethoxyphenyl)-2-propenoic acid', 'NS00039362', 'T1104', 'EN300-16919', '(E)-3-(3,4,5-trimethoxyphenyl) acrylic acid', '3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid', 'EN300-832999', 'AS-871/13102032', 'SR-01000773278', '3,4,5-Trimethoxycinnamic acid, predominantly trans', 'SR-01000773278-2', 'W-100329', '(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid', 'BRD-K63758740-001-02-3', 'Q30061098', 'F3284-8534', 'Z2315575393', '646E4CC1-F441-40D8-B1BB-87A43D1B3600', '3,4,5-Trimethoxycinnamic acid, analytical reference material', 'ALBB-007558', '3,4,5-Trimethoxybenzeneacrylic acid', '3,4,5-TRIMETHOXYCINNAMIC ACID', '3,4,5-Trimethoxycinnamic acid', '90-50-6']	238.084124	0.36826	missing	mcebio	pluskal_mce_1D3_A22_id
RTGDFNSFWBGLEC-SYZQJQIISA-N	RTGDFNSFWBGLEC	COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C	COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C	mycophenolate mofetil	['mycophenolate mofetil', '128794-94-5', 'CellCept', '115007-34-6', 'Myfenax', 'TM-MMF', 'RS 61443', 'myclausen', 'RS-61443', 'Mycophenylate mofetil', 'Mycophenolic acid morpholinoethyl ester', 'Mycophenolatemofetil', 'Mycophenolate mofetil Teva', 'CHEBI:8764', 'HSDB 7436', 'NSC-724229', 'NSC-758905', 'UNII-9242ECW6R0', '2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate', 'DTXSID3023340', '9242ECW6R0', 'Cellcept (TN)', '(E)-2-Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate', '2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate', '2-Morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate', 'DTXCID103340', '2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate', 'Mycophenolate mofetil (CellCept)', 'Mycophenolate mofetil [USAN:USP]', 'MFCD00867568', 'NSC724229', 'MYCOPHENOLIC ACID 2-(4-MORPHOLINYL)ETHYL ESTER', 'NSC 724229', 'NSC 758905', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)-', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (E)-', 'Munoloc', 'Mycophenolate mofetil 100 microg/mL in Acetonitrile', 'Mycophenolate mofetil (USAN:USP)', 'MYCOPHENOLATE MOFETIL (MART.)', 'MYCOPHENOLATE MOFETIL [MART.]', 'MYCOPHENOLATE MOFETIL (USP-RS)', 'MYCOPHENOLATE MOFETIL [USP-RS]', '2-morpholin-4-ylethyl (4E)-6-[4-hydroxy-7-methyl-6-(methyloxy)-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoate', '2-Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate', 'SMR002544686', 'MYCOPHENOLATE MOFETIL (EP MONOGRAPH)', 'MYCOPHENOLATE MOFETIL [EP MONOGRAPH]', 'MMF CellCept(TM)', 'CAS-128794-94-5', 'MYCOPHENOLATE MOFETIL (USP MONOGRAPH)', 'MYCOPHENOLATE MOFETIL [USP MONOGRAPH]', 'ME-MPA', 'SR-05000001485', 'Mycophenolate mofetil [USAN]', 'Arzip', 'Mycophenolatmofetil', 'NCGC00159459-02', '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester', 'mycophenolate-mofetil', 'Mofetil, Mycophenolate', 'R-99', 'SCHEMBL4195', 'CHEMBL1456', '(1s,3r,4s)-2-amino-9-[4-(benzyloxy)-3-(benzyloxymethyl)-2-methylidene-cyclopentyl]-3h-purin-6-one', '140401-05-4', 'MLS003915627', 'MLS004774133', 'MLS006011929', 'SCHEMBL218782', '2-(4-morpholinyl)ethyl ester', 'GTPL6831', 'CHEBI:93612', 'Mycophenolate mofetil (JAN/USP)', 'RTGDFNSFWBGLEC-SYZQJQIISA-N', 'HMS2090A03', 'Pharmakon1600-01504567', 'MYCOPHENOLATE MOFETIL [JAN]', 'HY-B0199', 'MYCOPHENOLATE MOFETIL [HSDB]', 'Tox21_111686', 'BDBM50248299', 'MYCOPHENOLATE MOFETIL [VANDF]', 'NSC758905', 's1501', 'AKOS005720900', 'MYCOPHENOLATE MOFETIL [WHO-DD]', 'Tox21_111686_1', 'AC-1562', 'BCP9000969', 'CCG-213315', 'DB00688', 'KS-1209', 'RS61443', 'MYCOPHENOLATE MOFETIL [EMA EPAR]', 'Mycophenolate mofetil, >=98% (HPLC)', 'NCGC00159459-03', 'NCGC00159459-04', '2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate', 'BM164622', 'LS-15013', 'SMR004703518', 'MYCOPHENOLATE MOFETIL [ORANGE BOOK]', 'M2387', 'Mycophenolate mofetil for peak identification', 'NS00006994', 'SW219893-1', 'C07908', 'D00752', 'W18801', 'AB01274794-01', 'AB01274794-02', 'AB01274794_03', 'AB01274794_04', 'EN300-1705962', 'A803280', 'A805863', 'A888971', 'J-005626', 'Q-101316', 'Q4567614', 'SR-05000001485-1', 'SR-05000001485-2', 'BRD-K92428153-001-01-0', 'Z2568665233', 'MYCOPHENOLIC ACID 2-(4-MORPHOLINYL)ETHYL ESTER [MI]', 'Mycophenolate mofetil, European Pharmacopoeia (EP) Reference Standard', 'Mycophenolate mofetil, United States Pharmacopeia (USP) Reference Standard', 'Mycophenolate mofetil for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Mycophenolate Mofetil, Pharmaceutical Secondary Standard; Certified Reference Material', '(E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid 2-(4-Morpholinyl)ethyl Ester', '2-(4-MORPHOLINO)ETHYL (E)-6-(1,3-DIHYDRO-4-HYDROXY-6-METHOXY-7-METHYL)-3-OXO-5-ISOBENZOFURANYL)-4-METHYL-4-HEXENOATE', '2-(4-Morpholinyl)ethyl (E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', '2-morpholin-4-ylethyl (E)-6-(6-methoxy-7-methyl-4-oxidanyl-3-oxidanylidene-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoate', '4-Hexenoic acid,3-dihydro-4-hydroxy-6-methoxy-7-methyl -3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)', '6-((7-hydroxy-5-methoxy-4-methyl-1-oxo-3h-isobenzofuran-6-yl))-4-methyl-hex-4-enoic acid 2-morpholinoethyl ester', '6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester', 'morpholinoethyl (E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', 'Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)- 4-methylhex-4-enoate', 'Morpholinoethyl E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', 'Morpholinoethyl E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', 'Mofetil mycophenolate', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester', 'ACT01993', 'ALBB-027273', 'BBL029073', 'STL146382', 'RS 61443; TM-MMF', 'mycophenolate mofetil', 'Mycophenolate Mofetil', '128794-94-5']	433.210052	1.38036	positive	mcebio	pluskal_mce_1D3_A23_id
RHXHGRAEPCAFML-UHFFFAOYSA-N	RHXHGRAEPCAFML	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	Ribociclib	['Ribociclib', '1211441-98-3', 'LEE011', 'LEE-011', 'Ribociclib (LEE011)', 'LEE 011', '7-cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'Kisqali', 'LEE011A', 'UNII-TK8ERE8P56', 'TK8ERE8P56', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'LEE-011A', 'example 74 (US8962630)', 'example 74 [US8962630]', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo [2,3-d]pyrimidine-6-carboxylic acid dimethylamide', '7-Cyclopentyl-N,N-dimethyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7-Cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7H-PYRROLO(2,3-D)PYRIMIDINE-6-CARBOXAMIDE, 7-CYCLOPENTYL-N,N-DIMETHYL-2-((5-(1-PIPERAZINYL)-2-PYRIDINYL)AMINO)-', 'Ribociclib [INN]', 'Ribociclib, LEE011', 'Ribociclib [USAN:INN]', 'ribociclibum', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo(2,3-d)pyrimidine-6-carboxamide', 'RIBOCICLIB [MI]', 'Ribociclib (USAN/INN)', 'RIBOCICLIB [USAN]', 'NVP-LEE011', 'RIBOCICLIB [WHO-DD]', 'SCHEMBL302310', 'GTPL7383', 'CHEMBL3545110', 'EX-A304', 'L01XE42', 'RHXHGRAEPCAFML-UHFFFAOYSA-N', 'BDBM148264', 'DTXSID201021027', 'HMS3653N03', 'HMS3673I19', 'HMS3748M05', 'AMY16792', 'BCP08804', 'MFCD27976795', 'NSC778909', 'NSC794613', 'NSC800867', 's7440', 'AKOS025404915', 'AKOS032949987', 'CCG-269070', 'CS-1750', 'DB11730', 'NSC-778909', 'NSC-794613', 'NSC-800867', 'SB18480', 'NCGC00386317-10', 'NCGC00386317-11', '7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'AC-30029', 'AS-10159', 'HY-15777', 'LEE-011; LEE 011;LEE011', 'NS00072964', 'SW220101-1', 'D10883', 'EN300-7409093', 'US8962630, 74', 'A858033', 'J-690066', 'Q27088552', '6-(1H-Indazol-6-yl)-N-[4-(4-morpholinyl)phenyl]-Imidazo[1,2-a]pyrazin-8-amine', '6ZZ', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide', 'Ribociclib-[d6]', 'DA-35904', 'FT-0700117', 'Ribociclib', 'Ribociclib', '1211441-98-3']	434.254258	1.1714400000000007	positive	mcebio	pluskal_mce_1D3_A23_id
HHJIUUAMYGBVSD-YTFFSALGSA-N	HHJIUUAMYGBVSD	CCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	diflucortolone valerate	['diflucortolone valerate', 'Diflucortolone 21-valerate', '59198-70-8', 'Diflucortolone valerate [JAN]', 'Nerisona', 'DTXSID1048598', 'Nerisone', 'Temetex', 'Texmeten', '1A63Z067C8', '[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate', 'DTXCID1028524', 'Afusona', 'Difluocortolone valerianate', 'CAS-59198-70-8', 'Diflucortolonevalerate', 'Diflucortolonvalerianat', 'Diflucortolonvalerianat [German]', 'Difluocortolone Valerate', 'EINECS 261-655-8', 'BRN 2030579', 'UNII-1A63Z067C8', 'NCGC00183100-01', 'Afusona (TN)', '6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-valerate', 'SCHEMBL3015', '6-alpha,9-Difluoro-11-beta-hydroxy-16-alpha-methyl-21-valeryloxy-1,4-pregnadiene-3,20-dione', '6-alpha,9-Difluoro-11-beta-hydroxy-21-valeryloxy-16-alpha-methyl-1,4-pregnadiene-3,20-dione', 'CHEMBL2358130', 'Diflucortolone valerate (JP17)', 'CHEBI:31484', 'HHJIUUAMYGBVSD-YTFFSALGSA-N', 'Tox21_112929', 'HY-U00058', 's5414', 'Diflucortolone valerate Assay Standard', 'AKOS015901782', 'Tox21_112929_1', 'CCG-269528', 'DIFLUCORTOLONE VALERATE [MART.]', 'DIFLUCORTOLONE VALERATE [WHO-DD]', 'Diflucortolone valerate impurity standard', 'DIFLUCORTOLONE 21-VALERATE [MI]', 'NCGC00263574-01', 'Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11-hydroxy-16-methyl-21-((1-oxopentyl)oxy)-, (6-alpha,11-beta,16-alpha)-', 'CS-0021944', 'NS00055473', 'D01764', 'E86978', 'Q-200986', 'Q10860261', 'Diflucortolon valerate', 'diflucortolone valerate', 'Diflucortolone valerate', '59198-70-8']	478.253081	4.469900000000004	both	mcebio	pluskal_mce_1D3_A23_id
OBBCRPUNCUPUOS-UHFFFAOYSA-N	OBBCRPUNCUPUOS	COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O	COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O	Tectorigenin	"['Tectorigenin', '548-77-6', '5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one', ""4',5,7-Trihydroxy-6-methoxyisoflavone"", 'K 251T', '5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one', '5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-', ""5,7,4'-Trihydroxy-6-methoxyisoflavone"", 'CHEBI:9429', 'CHEMBL242740', '855130H9CO', 'Tectorigenine', '3-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one', 'BRN 0305601', ""4',5',7-trihydroxy-6-methoxyisoflavone"", 'UNII-855130H9CO', 'Spectrum_000761', 'SpecPlus_000145', 'TECTORIGENIN [MI]', 'KBioSS_001241', '5-18-05-00311 (Beilstein Handbook Reference)', ""ISOFLAVONE, 4',5,7-TRIHYDROXY-6-METHOXY-"", 'DivK1c_006241', 'SCHEMBL351641', 'GTPL9738', 'KBio1_001185', 'KBio2_001241', 'KBio2_003809', 'KBio2_006377', 'Tectorigenin, analytical standard', 'DTXSID50203286', 'EX-A6676', 'HY-N0792', 'BDBM50241222', 'LMPK12050385', 'MFCD00597094', 's9122', 'AKOS015897084', 'CCG-267463', 'AS-56397', 'CS-0009804', 'T3729', 'A870334', 'Q-100619', 'Q3517006', '5,7-Dihydroxy-3-(4-hydroxy-phenyl)-6-methoxy-chromen-4-one', 'R0U', 'FT-0688353', 'Tectorigenin', 'Tectorigenin', '548-77-6']"	300.063388	0.8272099999999998	both	mcebio	pluskal_mce_1D3_A23_id
SWUARLUWKZWEBQ-VQHVLOKHSA-N	SWUARLUWKZWEBQ	O=C(C=Cc1cc(O)c(O)cc1)OCCc1ccccc1	O=C(/C=C/c1cc(O)c(O)cc1)OCCc1ccccc1	Caffeic acid phenethyl ester	"['Caffeic acid phenethyl ester', 'Phenethyl caffeate', '104594-70-9', 'CAPE', 'Phenylethyl caffeate', '115610-29-2', 'phenethyl 3-(3,4-dihydroxyphenyl)acrylate', 'Capeee', 'PHENETHYL CAFFEATE (CAPE)', '100981-80-4', 'caffeic acid phenylethyl ester', '2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', '2-Phenylethyl (2e)-3-(3,4-Dihydroxyphenyl)prop-2-Enoate', '2-phenylethyl caffeate', '(E)-phenethyl 3-(3,4-dihydroxyphenyl)acrylate', '2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-phenylethyl ester', 'CHEBI:8062', 'CHEMBL319244', 'G960R9S5SK', 'MFCD00866470', '2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate', 'SMR000326751', 'SR-01000075785', 'phenethyl 3,4-dihydroxycinnamate', 'UNII-G960R9S5SK', '3-(3,4-Dihydroxyphenyl)-2-propenoic acid 2-phenylethyl ester', 'Caffeic acid ester', 'QAP', '2-phenylethyl 3-(3,4-dihydroxyphenyl)-2-propenoate', 'Phenethyl (E)-caffeate', 'caffeic acidphenethylester', 'caffeic acid phenethylester', 'caffeic-acid-phenethyl-ester', 'caffeic acid phenylethylester', 'Lopac0_000269', 'Phenylethyl caffeate, (E)-', 'BSPBio_001560', 'BSPBio_003586', 'MLS000859889', 'MLS002207297', 'Caffeic acid-phenylethyl ester', 'SPECTRUM1502209', '2-phenylethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate', 'phenethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', 'CHEBI:93478', 'DTXSID80861176', 'PHENETHYL CAFFEATE [INCI]', 'FR102', 'HMS1361N22', 'HMS1791N22', 'HMS1989N22', 'HMS2233J04', 'HMS3260F20', 'HMS3402N22', 'HMS3413D22', 'HMS3649C16', 'HMS3677D22', 'Phenylethyl 3,4-dihydroxycinnamate', 'Caffeic acid beta-phenylethyl ester', 'Trans-Caffeic Acid Phenethyl Ester', 'BCP27877', 'Caffeic acid phenethyl ester(CAPE)', 'HY-N0274', 'Tox21_500269', 'BDBM50029207', 'CCG-39542', 's7414', '2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-phenylethyl ester, (E)-', 'AKOS015888207', 'AC-8896', 'LP00269', 'SDCCGSBI-0050257.P002', 'IDI1_034030', 'QTL1_000016', 'NCGC00093727-01', 'NCGC00093727-02', 'NCGC00093727-03', 'NCGC00093727-04', 'NCGC00093727-05', 'NCGC00093727-06', 'NCGC00093727-07', 'NCGC00093727-08', 'NCGC00093727-09', 'NCGC00093727-16', 'NCGC00260954-01', 'AS-14021', 'LS-14562', 'CS-0008774', 'EU-0100269', 'SW219156-1', '(E)-phenethyl3-(3,4-dihydroxyphenyl)acrylate', 'C 8221', 'C-1400', 'SR-01000075785-1', 'SR-01000075785-6', 'SR-01000075785-9', 'BRD-K84709232-001-02-6', 'BRD-K96188950-001-02-9', 'BRD-K96188950-001-04-5', 'Caffeic acid phenethyl ester, >=97% (HPLC), powder', 'Q15410860', '3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethyl ester', ""Methanone, 1,1'-(1,2-cyclopropanediyl)bis[1-phenyl-"", '(E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethyl ester', '3,4-Dihydroxy-trans-cinnamic acid phenethyl ester', 'Caffeic acid phenethyl ester', 'Caffeic acid phenethyl ester', '104594-70-9']"	284.104859	1.86266	negative	mcebio	pluskal_mce_1D3_A23_id
IIQSJHUEZBTSAT-VMPREFPWSA-N	IIQSJHUEZBTSAT	COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c(c3)Oc3c(O)c(OC)cc4c3C(C2)N(C)CC4)CCN1C	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(c3)Oc3c(O)c(OC)cc4c3[C@H](C2)N(C)CC4)CCN1C	Fangchinoline	"['Fangchinoline', '436-77-1', '(+)-Fangchinoline', '(+)-Limacine', '7-O-Demethyltetrandrine', 'Hanfangchin B', 'Menisidine', 'NSC77036', 'NSC-77036', 'MLS000728580', 'CHEMBL504256', '953592C3ZB', '(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol', 'SMR000445631', 'Limacine', 'NSC 77036', '12-O-Methylatherospermoline', 'Hanfangichin B', 'Tetrandrine B', 'UNII-953592C3ZB', ""16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-22-ol, 3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-, (4aS,16aS)-"", ""16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol, 3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-, (4aS,16aS)-"", ""(1-beta)-2,2'-Dimethyl-6,6',12-trimethoxyberbaman-7-ol"", 'Fangchinoline (Hanfangchin B)', 'SCHEMBL1460487', 'HY-N1372A', 'DTXSID40893498', 'CHEBI:132893', 'Fangchinoline, >=98% (HPLC)', 'HMS2226P12', 'HMS3885G15', ""Berbaman-7-ol, 2,2'-dimethyl-6,6',12-trimethoxy-, (1-beta)-"", 'BDBM50241651', 's3611', 'AKOS015915280', 'CCG-270220', 'NCGC00247556-01', 'NCGC00247556-02', 'J11.388C', 'NCI60_041695', '1ST159554', 'CS-0008917', 'F1173', 'A934916', 'SR-01000777458', 'SR-01000777458-2', 'Q15410976', ""(1beta)-2,2'-dimethyl-6,6',12-trimethoxyberbaman-7-ol"", ""(1beta)-6,6',12-trimethoxy-2,2'-dimethylberbaman-7-ol"", ""(1S)-6,6',12-TRIMETHOXY-2,2'-DIMETHYLBERBAMAN-7-OL"", ""BERBAMAN-7-OL, 6,6',12-TRIMETHOXY-2,2'-DIMETHYL-, (1.BETA.)-"", '33889-68-8', 'MFCD03427706', 'A14557', ""16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol,3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-,(4aS,16aS)-"", 'Fangchinoline', 'Fangchinoline', '436-77-1']"	608.288637	2.8318600000000007	positive	mcebio	pluskal_mce_1D3_A23_id
QMQIQBOGXYYATH-IDABPMKMSA-N	QMQIQBOGXYYATH	CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Ruscogenin	"['Ruscogenin', '472-11-7', 'BXI92R2VUJ', 'CHEBI:8913', '(1beta,3beta,25R)-Spirost-5-ene-1,3-diol', '(25R)-spirost-5-en-1beta,3beta-diol', 'C27H42O4', 'UNII-BXI92R2VUJ', 'Ruscogenins', 'Spirost-5-ene-1,3-diol, (1b,3b,25R)-', 'Ruscorectal (TN)', 'EINECS 207-447-2', '(25R)-Spirost-5-ene-1beta,3beta-diol', 'RUSCOGENIN [INCI]', 'RUSCOGENIN [MART.]', 'RUSCOGENIN [WHO-DD]', 'SCHEMBL147884', 'Spirost-5-ene-1,3-diol, (1.beta.,3.beta.,25R)-', 'CHEMBL1169820', 'Ruscogenin, >=98% (HPLC)', 'QMQIQBOGXYYATH-IDABPMKMSA-N', 'DTXSID401019319', 'HY-N0496', 'LMST01080038', 'MFCD00210550', 'CCG-269015', 'AC-34398', 'CS-0009017', 'NS00010158', 'S9183', 'C08909', 'D08498', 'Q-201689', '(25R)-SPIROST-5-ENE-1.BETA.,3.BETA.-DIOL', 'Q27108184', 'SPIROST-5-ENE-1.BETA.,3.BETA.-DIOL, (25R)-', 'Z2037319104', ""(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol"", '(25RS)-Ruscogenin', 'Ruscogenin', 'Ruscogenin', '472-11-7']"	430.30831	4.684700000000005	missing	mcebio	pluskal_mce_1D3_A23_id
KNHUKKLJHYUCFP-UHFFFAOYSA-N	KNHUKKLJHYUCFP	CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	clofibrate	['clofibrate', '637-07-0', 'Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate', 'Ethyl clofibrate', 'Atromid-S', 'Atromid', 'Liprin', 'Clofibratum', 'Clofibrato', 'EPIB', 'Arterioflexin', 'Chlorphenisate', 'Anparton', 'Antilipid', 'Antilipide', 'Arterosol', 'Ateculon', 'Ateriosan', 'Athebrate', 'Atheromide', 'Atheropront', 'Atromida', 'Clofibate', 'Lipavlon', 'Lipofacton', 'Liprinal', 'Miscleron', 'Ticlobran', 'Amotril', 'Apolan', 'Atrolen', 'Lipavil', 'Lipomid', 'Xyduril', 'Amotril S', 'Angiokapsul', 'Atromidin', 'Bioscleran', 'Clofibram', 'Clofibrat', 'Clofipront', 'Hyclorate', 'Klofibrat', 'Lipidsenker', 'Liporeduct', 'Persantinat', 'Serotinex', 'Skleromexe', 'Athranid-wirkstoff', 'Atrovis', 'Azionyl', 'Cartagyl', 'Citiflus', 'Claripex', 'Clobrat', 'Clofinit', 'Fibralem', 'Gerastop', 'Klofiran', 'Levatrom', 'Lipamid', 'Liponorm', 'Liporil', 'Liposid', 'Lobetrin', 'Normalip', 'Regardin', 'Regelan', 'Bresit', 'Clofar', 'Deliva', 'Ethyl chlorophenoxyisobutyrate', 'Normat', 'Sklero', 'Dura clofibrat', 'Sklero-Tablinen', 'neo-Atomid', 'Neo-Atromid', 'Atromid S', 'Clobren-SF', 'Claripex CPIB', 'Cinnarizin', 'Cloberat', 'CPIB', 'ELPI', 'Misclerone', 'Normolipol', 'Robigram', 'Skerolip', 'Artevil', 'Delipid', 'Negalip', 'Normet', 'Recolip', 'Scrobin', 'Yoclo', 'Sklero-tabuls', 'Regelan N', 'Lipide 500', '2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester', 'Oxan 600', 'Chlorfenisate', 'Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, ethyl ester', 'Ethyl 2-(p-chlorophenoxy)isobutyrate', 'Ethyl p-chlorophenoxyisobutyrate', 'NSC-79389', 'Ethyl para-chlorophenoxyisobutyrate', '2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester', 'Ethyl 2-(4-chlorophenoxy)-2-methylpropionate', 'ICI 28257', 'AY-61123', 'AY 61123', 'alpha-p-Chlorophenoxyisobutyryl ethyl ester', 'Clofibratum [INN-Latin]', 'Ethyl 2-(p-chlorophenoxy)-2-methylpropionate', 'Clofibrato [INN-Spanish]', 'CCRIS 177', 'alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester', 'ICI-28257', 'Ethyl 2-(4-chlorophenoxy)isobutyrate', 'Ethyl-alpha-p-chlorophenoxy-isobutyrate', 'Ethyl alpha-(4-chlorophenoxy)isobutyrate', 'Ethyl alpha-(p-chlorophenoxy)isobutyrate', 'HSDB 3038', 'UNII-HPN91K7FU3', 'EINECS 211-277-4', 'HPN91K7FU3', 'NSC 79389', 'BRN 1913459', 'Propionic acid, 2-(p-chlorophenoxy)-2-methyl-, ethyl ester', 'CHEBI:3750', 'DTXSID3020336', 'Clofibrate (Standard)', 'Acetic acid, (p-chlorophenoxy)dimethyl-, ethyl ester', '19 more names available', 'NSC79389', 'Propanoic acid, 2-(p-chlorophenoxy)-2-methyl-, ethyl ester', 'MFCD00000615', 'Propionic acid, 2-(4-chlorophenoxy)-2-methyl-, ethyl ester', 'CHEMBL565', 'Ethyl alpha-(4-chlorophenoxy)-alpha-methylpropionate', 'Ethyl alpha-(p-Chlorophenoxy)-alpha-methylpropionate', 'DTXCID70336', 'Isobutyric acid, alpha-(p-chlorophenoxy)-, ethyl ester', 'Ethyl 2-(para-chlorophenoxy)-2-methylpropionate (IUPAC)', '.alpha.-p-Chlorophenoxyisobutyryl ethyl ester', '2-(4-Chlorophenoxy)isobutyric Acid Ethyl Ester', '.alpha.-(p-Chlorophenoxy)isobutyric acid, ethyl ester', 'Clofibrate [USAN:USP:INN:BAN:JAN]', 'NCGC00015257-08', 'Sklerepmexe', 'Serofinex', 'Sklerolip', 'Skleromex', 'Clofibrato [Spanish]', 'Ethyl .alpha.-(4-chlorophenoxy)isobutyrate', 'Ethyl .alpha.-(p-chlorophenoxy)isobutyrate', 'CLOFIBRATE (IARC)', 'CLOFIBRATE [IARC]', 'Clofibratum (INN-Latin)', 'Sklero-tablinene', 'Clofibrato (INN-Spanish)', 'CLOFIBRATE (MART.)', 'CLOFIBRATE [MART.]', 'Clobren-5F', 'Vincamin compositum', 'ethyl 2-[(4-chlorophenyl)oxy]-2-methylpropanoate', 'Clofibric Acid, Ethyl Ester', 'Ethyl .alpha.-(p-chlorophenoxy)-.alpha.-methylpropionate', 'CLOFIBRATE (EP MONOGRAPH)', 'CLOFIBRATE (USP IMPURITY)', 'CLOFIBRATE [EP MONOGRAPH]', 'CLOFIBRATE [USP IMPURITY]', 'Ethyl .alpha.-(4-chlorophenoxy)-.alpha.-methylpropionate', 'Abitrate', 'Clofibrate (USAN:USP:INN:BAN:JAN)', 'CAS-637-07-0', 'SMR000058279', 'clofibrate (CLOF)', 'Chlorophenoxyisobutyrate, Ethyl', 'SR-01000075544', 'ATROMID-S (TN)', 'BML2-F02', 'Clofibrate liquid', 'Clobren SF', 'Clofibrate, liquid', 'Spectrum_001735', 'p-Chlorophenoxyisobutyric acid ethyl ester', 'CLOFIBRATE [MI]', 'CLOFIBRATE [INN]', 'CLOFIBRATE [JAN]', 'Spectrum2_001209', 'Spectrum4_000223', 'Spectrum5_001133', 'CLOFIBRATE [HSDB]', 'CLOFIBRATE [USAN]', 'Lopac-C-6643', 'Ethyl2-(4-chlorophenoxy)-2-methylpropanoate', 'CLOFIBRATE [VANDF]', 'UPCMLD-DP019', 'C 6643', 'ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate', 'SCHEMBL2356', 'CLOFIBRATE [WHO-DD]', 'NCIOpen2_004739', 'BIDD:PXR0178', 'CBiol_001860', 'Lopac0_000306', 'BSPBio_001577', 'KBioGR_000297', 'KBioGR_000885', 'KBioSS_000297', 'KBioSS_002215', 'MLS001336011', 'MLS001336012', 'MLS002153494', 'BIDD:GT0172', 'DivK1c_000822', 'DivK1c_000926', 'SPBio_000998', 'Clofibrate (JP17/USP/INN)', 'Ethyl p-Chlorophenoxyisobyturate', 'GTPL2667', '2-(4-Chlorophenoxy)-2-methylpropionic acid ethyl ester', 'CLOFIBRATE [ORANGE BOOK]', 'UPCMLD-DP019:001', 'BCBcMAP01_000104', 'HMS502J04', 'HMS502O08', 'HY-B0287R', 'KBio1_000822', 'KBio1_000926', 'KBio2_000297', 'KBio2_002215', 'KBio2_002865', 'KBio2_004783', 'KBio2_005433', 'KBio2_007351', 'KBio3_000593', 'KBio3_000594', 'WLN: GR DOX1&1&VO2', 'C10AB01', 'Clofibrate, >=98.0% (GC)', 'NINDS_000822', 'NINDS_000926', 'Bio1_000146', 'Bio1_000635', 'Bio1_001124', 'Bio2_000297', 'Bio2_000777', 'HMS1361O19', 'HMS1791O19', 'HMS1989O19', 'HMS2089P03', 'HMS2093G07', 'HMS2233C17', 'HMS3260N14', 'HMS3373C06', 'HMS3402O19', 'HMS3715J03', 'Pharmakon1600-01503429', 'HY-B0287', 'Tox21_110116', 'Tox21_202414', 'Tox21_300277', 'Tox21_500306', 'BDBM50085047', 'CCG-40281', 'NSC758474', 'AKOS015889383', 'Tox21_110116_1', 'DB00636', 'LP00306', 'NSC-758474', 'SDCCGSBI-0050294.P004', 'IDI1_000822', 'IDI1_000926', 'IDI1_034047', 'Clofibrate, analytical reference material', 'NCGC00015257-01', 'NCGC00015257-02', 'NCGC00015257-03', 'NCGC00015257-04', 'NCGC00015257-05', 'NCGC00015257-06', 'NCGC00015257-07', 'NCGC00015257-09', 'NCGC00015257-10', 'NCGC00015257-11', 'NCGC00015257-12', 'NCGC00015257-14', 'NCGC00015257-22', 'NCGC00093755-01', 'NCGC00093755-03', 'NCGC00093755-04', 'NCGC00093755-05', 'NCGC00093755-06', 'NCGC00093755-07', 'NCGC00093755-08', 'NCGC00254073-01', 'NCGC00259963-01', 'NCGC00260991-01', 'AC-33179', 'AS-14127', 'Clofibrate 100 microg/mL in Acetonitrile', 'NCI60_041748', 'SY050795', 'Ethyl .alpha.-p-(chlorophenoxy)isobutyrate', 'SBI-0050294.P003', 'DB-054528', 'CS-0695012', 'EU-0100306', 'NS00015389', 'S1820', '2-(p-Chlorophenoxy)isobutyric acid ethyl ester', 'C06916', 'D00279', 'EN300-119182', 'F20382', 'M01536', 'AB00052358-07', 'AB00052358-08', 'AB00052358_09', 'AB00052358_10', 'Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate #', 'A834483', 'ethyl 2-(4-chloranylphenoxy)-2-methyl-propanoate', 'Acetic acid, (p-chlorophenoxy)dimethyl-, ethyl este', 'Ethyl 2-(4-chlorophenoxy)-2-methylpropionate, 99%', 'Q2701912', 'SR-01000075544-1', 'SR-01000075544-4', 'SR-01000075544-5', 'SR-01000075544-8', 'Z53835984', '2-(4-Chloro-phenoxy)-2-methyl-propionic acid ethyl ester', 'Clofibrate, European Pharmacopoeia (EP) Reference Standard', 'Isobutyric acid, .alpha.-(p-chlorophenoxy)-, ethyl ester', 'Clofibrate, United States Pharmacopeia (USP) Reference Standard', 'FT-0625865', 'FT-0665112', '2-(p-chlorophenoxy)-2-methylPropanoic acid ethyl ester', 'clofibrate', 'Clofibrate', '637-07-0']	242.070972	2.598090000000001	missing	mcebio	pluskal_mce_1D3_A23_id
OHCQJHSOBUTRHG-KGGHGJDLSA-N	OHCQJHSOBUTRHG	C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C	C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	forskolin	['forskolin', 'Colforsin', '66575-29-9', 'Coleonol', 'colforsina', 'colforsine', 'colforsinum', 'Boforsin', 'HL 362', 'Coleonolk', 'L 75 1362B', '(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl acetate', 'Forskolin (GMP)', '7beta-Acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one', 'HL-362', '(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate', 'CHEMBL52606', 'L-751362B', '1F7A44V6OU', 'DTXSID8040484', 'CHEBI:42471', 'MFCD00082317', 'NSC375489', 'NSC-357088', 'NSC-375489', '[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate', 'NCGC00024996-02', 'L-75-1362B', '64657-11-0', '(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-Dodecahydro-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyl-1H-naphtho(2,1-b)pyran-1-one 5-acetate', '1H-Naphtho[2,1-b]pyran-1-one, 5-(acetyloxy)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-', 'Colforsine [French]', 'Colforsinum [Latin]', 'Colforsina [Spanish]', 'DTXCID6020484', 'Coleonol;Colforsin', 'ForsLean', 'Colforsin [USAN:INN]', 'FOK', 'SMR000471881', 'CAS-66575-29-9', 'C22H34O7', 'EINECS 266-410-9', 'NSC 357088', 'NSC 375489', 'UNII-1F7A44V6OU', 'Ocufors', 'Forskolin?', 'Timsaponin-C', 'Forskolin- Bio-X', '(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-Dodecahydro-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyl-1H-naphtho[2,1-b]pyran-1-one 5-acetate', '(-)-Forskolin', 'Forskolin - 10%', 'Forskolin - 20%', 'Forskolin - 40%', 'COLFORSIN [INN]', 'COLFORSIN [MI]', 'Colforsin (USAN/INN)', 'COLFORSIN [USAN]', 'FORSKOLIN [VANDF]', 'COLFORSIN [MART.]', 'MolMap_000021', '7-beta-Acetoxy-8,13-epoxy-1-alpha,6-beta,9-alpha-trihydroxylabd-14-en-11-one', 'COLFORSIN [WHO-DD]', 'FORSKOLIN [USP-RS]', 'SCHEMBL4928', '1H-Naphtho(2,1-b)pyran-1-one, 5-(acetyloxy)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-', 'cid_47936', 'MLS001066384', 'MLS001333255', 'MLS001333256', 'MLS002172462', 'MLS002695942', 'Forskolin, analytical standard', 'REGID_for_CID_47936', 'GTPL5190', 'BCBcMAP01_000132', 'OHCQJHSOBUTRHG-KGGHGJDLSA-', 'Bio1_000443', 'Bio1_000932', 'Bio1_001421', 'HMS2235C17', 'HMS3267I16', 'HMS3412G19', 'HMS3676G19', 'EX-A5963', 'Tox21_110940', 'Tox21_302399', 'BDBM50010261', 'HB1348', 'HY-15371G', 's2449', 'AKOS024456384', 'Tox21_110940_1', 'AM81249', 'CCG-268774', 'CS-1454', 'DB02587', 'LMPR0104030004', 'SMP1_000128', '[3R-(3H-naphtho[2,1-b]pyran-1-one', 'NCGC00024996-03', 'NCGC00024996-04', 'NCGC00024996-05', 'NCGC00024996-06', 'NCGC00024996-07', 'NCGC00024996-10', 'NCGC00024996-34', 'NCGC00177971-03', 'NCGC00255526-01', '[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]acetate', '1H-Naphtho(2,1-b)pyran-1-one, 5-(acetyloxy)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-, (3R-(3alpha,4abeta,5beta,6beta,6aalpha,10alpha,10abeta,10balpha))-', '1H-Naphtho(2,1-b)pyran-1-one, dodecahydro-5-(acetyloxy)-3-ethenyl-3,4a,7,7,10a-pentamethyl-6,10,10b-trihydroxy-, (3R-(3-alpha,4a-beta,5-beta,6-beta,6a-alpha,10-alpha,10a-beta,10b-alpha))-', '5-(Acetyloxy)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one', 'AC-33150', 'AS-17443', 'BF164487', 'HY-15371', 'XF165210', 'XF165211', 'XF165212', 'CS-0622781', 'F0855', 'M-410', 'NS00020690', 'C09076', 'D03584', 'MLS-0318096.0001', 'A850885', 'Q412747', 'SR-01000597378', 'FORSKOLIN (CONSTITUENT OF FORSKOHLII) [DSC]', 'Forskolin, For use in molecular biology applications', 'Q-200888', 'SR-01000597378-1', 'BRD-K09602097-001-04-5', 'Z1395264745', 'Forskolin, from Coleus forskohlii, >=98% (HPLC), powder', 'Forskolin, United States Pharmacopeia (USP) Reference Standard', 'Coleonol;7beta-Acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one', '(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate', '[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate', '[3R-(3a,4ab,5b,6b,6aa,10a,10ab,10ba)]-5-(Acetyloxy)-3-e thenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one', 'InChI=1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1', '66428-89-5', '[3R-(3<alpha,4abeta,5beta,6beta,6aalpha,10alpha,10abeta,10balpha)]-5-(Acetyloxy)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one', '[3R-(3?,4a?,5?,6?,6a?,10?,10a?,10b?)]-5-(Acetyloxy)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one', 'Coleonol; Colforsin', 'forskolin', 'Forskolin', '66575-29-9']	410.230453	1.5199	positive	mcebio	pluskal_mce_1D3_A23_id
IHPDTPWNFBQHEB-ZIAGYGMSSA-N	IHPDTPWNFBQHEB	OC(c1ccccc1)C(O)c1ccccc1	O[C@H](c1ccccc1)[C@H](O)c1ccccc1	(R,R)-(+)-Hydrobenzoin	['(R,R)-(+)-Hydrobenzoin', '52340-78-0', '(1R,2R)-1,2-diphenylethane-1,2-diol', '(R,R)-hydrobenzoin', '(+)-hydrobenzoin', '(+)-Dihydrobenzoin', 'Hydrobenzoin, (+)-', 'Hydrobenzoin D-form [MI]', '(R,R)-(+)-Stilbenediol', '(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol', '1,2-Ethanediol, 1,2-diphenyl-, (1R,2R)-', 'WV0I33NOND', '1,2-Ethanediol, 1,2-diphenyl-, (1R,2R)-rel-', '655-48-1', 'UNII-WV0I33NOND', '1,2-Diphenyl-1,2-ethanediol #', '(1R,2R)-(+)-Hydrobenzoin', 'MFCD00064254', 'cis-stilbene epoxide', '(1R,2R)-hydrobenzoin', '(R,R)-(+)-1,2-Diphenyl-1,2-ethanediol', '(1R,2R)-(+)-1,2-Diphenyl-1,2-ethanediol', 'SCHEMBL1711563', 'CHEBI:50014', 'DTXSID40357388', 'AMY15739', 'CS-B0633', '(R,R)-1,2-Diphenylethylene glycol', 'AKOS004908814', 'AKOS015840415', '(R,R)-1,2-Diphenyl-1,2-ethanediol', '(1R,2R)-1,2-diphenyl-1,2-ethanediol', 'HY-59125', '(R,R)-(+)-1,2-diphenyl-1,2-ethandiol', 'H0818', 'O10011', 'A847590', '1,2-Ethanediol, 1,2-diphenyl-, [R-(R*,R*)]-', 'J-502302', 'Q27121693', '(R,R)-(+)-Hydrobenzoin, 99%, optical purity ee: 99% (HPLC)', '7F6', '(R,R)-(+)-Hydrobenzoin', '(R,R)-(+)-Hydrobenzoin', '52340-78-0']	214.09938	2.34418	missing	mcebio	pluskal_mce_1D3_A23_id
JAZBEHYOTPTENJ-JLNKQSITSA-N	JAZBEHYOTPTENJ	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Eicosapentaenoic acid	['Eicosapentaenoic acid', 'Timnodonic acid', 'Icosapent', '10417-94-4', 'Icosapentaenoic acid', 'EPA', 'cis-5,8,11,14,17-Eicosapentaenoic acid', 'Icosapento', 'Icosapentum', '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid', 'Miraxion', '5,8,11,14,17-EICOSAPENTAENOIC ACID', 'eicosapentaenoate', '5Z,8Z,11Z,14Z,17Z-Eicosapentaenoic acid', '(all-Z)-5,8,11,14,17-Eicosapentaenoic acid', 'Icosapent [INN]', 'Eicosapentanoic acid', '(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid', 'Eye Q', 'Eye-Q', 'Ropufa 70', 'Incromega e 7010sr', 'CCRIS 3279', 'AAN7QOV9EA', 'UNII-AAN7QOV9EA', 'EPA 45G', '(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid', '5,8,11,14,17-Icosapentaenoic acid', 'EPA [drug]', 'CHEBI:28364', '(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate', '(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid', 'Icosapentum [INN-Latin]', 'Icosapento [INN-Spanish]', 'C20:5n-3,6,9,12,15', 'C20:5 (n-3)', 'CHEMBL460026', 'DTXSID9041023', 'all-cis-5,8,11,14,17-icosapentaenoic acid', 'all-cis-5,8,11,14,17-eicosapentaenoic acid', 'all-cis-icosa-5,8,11,14,17-pentaenoic acid', 'Icosapent (INN)', 'cis-Delta(5,8,11,14,17)-eicosapentaenoic acid', '5,8,11,14,17-Eicosapentaenoic acid, (all-Z)-', 'Eicosapentaenoic acid (c20:5 n3)', 'EPA;Timnodonic acid', 'Icosapentaenoate', '(all-Z)-delta5,8,11,14,17-Eicosapentaenoic acid', 'MFCD00065716', 'EPA (drug)', 'cis-5,8,11,14,17-EPA', 'FA 20:5', 'NCGC00161344-03', '5,8,11,14,17-Eicosapentaenoic acid, (5Z,8Z,11Z,14Z,17Z)-', 'EICOSAPENTAENOIC ACID (20:5 n-3)', 'Icosapentum (INN-Latin)', 'Icosapento (INN-Spanish)', 'all cis-5,8,11,14,17-Eicosapentaenoic Acid', 'Eicosa-5Z,8Z,11Z,14Z,17Z-pentaenoic Acid (20:5, n-3)', '(5Z,8Z,11Z,14Z,17Z)-icosapentaenoate', 'Timnodonate', '3gwx', 'RELIVEN', 'EPA-FFA', 'all-cis-icosapentaenoate', 'ICOSAPENT (EPA)', 'all-cis-icosapentaenoic acid', 'SCHEMBL20469', 'BSPBio_001328', 'BML3-B01', 'GTPL3362', 'DTXCID7021023', 'EICOSAPENTAENOIC ACID [MI]', 'HMS1361C10', 'HMS1791C10', 'HMS1989C10', 'HMS3402C10', 'HMS3649D19', 'HY-B0660', '5,8,11,14,17-Icosapentaenoate', 'EICOSAPENTAENOIC ACID [INCI]', 'Tox21_111991', '5,8,11,14,17-Eicosapentaenoate', 'BDBM50242349', 'EICOSAPENTAENOIC ACID [VANDF]', 'LMFA01030759', 's6476', 'EICOSAPENTAENOIC ACID [MART.]', 'AKOS027470327', 'EICOSAPENTAENOIC ACID [USP-RS]', 'EICOSAPENTAENOIC ACID [WHO-DD]', 'CCG-207957', 'CCG-208136', 'DB00159', 'cis-5,8,11,14,17-eicosapentaenoate', 'IDI1_033798', 'NCGC00161344-01', 'NCGC00161344-02', 'NCGC00161344-04', 'NCGC00161344-07', '5Z,8Z,11Z,14Z,17Z-Eicosapentaenoate', 'AC-31072', 'AS-53730', 'CAS-10417-94-4', 'E0441', 'NS00010730', '5,8,11,14,17-Eicosapentaenoic acid (6CI)', 'all cis-5,8,11,14,17-Icosapentaenoic Acid', 'C06428', 'D08061', 'P16966', 'EN300-7403855', '(all-cis)-5,8,11,14,17-Eicosapentaenoic acid', 'EICOSAPENTAENOIC ACID (EPA) (C20:5 N3)', 'L001256', 'Q409990', 'SR-01000946647', 'FA(20:5(5Z,8Z,11Z,14Z,17Z))', 'J-001125', 'SR-01000946647-1', 'z,z,z,z,z-eicosa-5,8,11,14,17-pentaenoic acid', '(Z,Z,Z,Z,Z)-5,8,11,14,17-eicosapentaenoic acid', 'BRD-K47192521-001-02-1', 'cis-5,8,11,14,17-Eicosapentaenoic acid, >=99%', '7F8BF016-B146-4F72-A52E-B9298BA3A9AB', 'C20H30O2 (cis-5,8,11,14,17-eicosapentaenoic acid)', 'Eicosapentaenoic acid, 5,8,11,14,17-(Z,Z,Z,Z,Z)-', '5,8,11,14,17-Eicosapentaenoic acid, (all-Z)- (8CI)', 'cis-5,8,11,14,17-Eicosapentaenoic acid, >=85%, liquid', 'cis-5,8,11,14,17-Eicosapentaenoic acid, analytical standard', '(5Z,8Z,11 Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid', '(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid', 'cis, cis, cis, cis, cis-eicosa-5,8,11,14,17-pentaenoic acid', '5,8,11,14,17-Eicosapentaenoic acid, (5Z,8Z,11Z,14Z,17Z)- (9CI)', '25377-48-4', 'cis-5,8,11,14,17-Eicosapentaenoic acid, 500 mug/mL in ethanol, certified reference material', '1553-41-9', 'EPA; Timnodonic acid', 'Eicosapentaenoic acid', 'Eicosapentaenoic Acid', '10417-94-4']	302.22458	5.9927000000000055	missing	mcebio	pluskal_mce_1D3_A24_id
QSLZKWPYTWEWHC-UHFFFAOYSA-N	QSLZKWPYTWEWHC	CN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(C(F)(F)F)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)c1F	CN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(C(F)(F)F)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)c1F	broflanilide	"['broflanilide', '1207727-04-5', 'Broflanilide [ISO]', '5M24RC688M', 'Broflanilide (JAN)', '3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide', 'BROFLANILIDE [JAN]', ""2'-Bromo-2-fluoro-3-(N-methylbenzamido)-4'-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl)-6'-(trifluoromethyl)benzanilide"", '2-Fluoro-3-(N-methylbenzamido)-N-(2-bromo-4-(heptafluoroisopropyl)-6-(trifluoromethyl)phenyl)benzamide', ""3-(Benzoyl(methyl)amino)-2'-bromo-2-fluoro-4'-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl)-6'-(trifluoromethyl)benzanilide"", '3-(Benzoyl(methyl)amino)-N-(2-bromo-4-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl)-6-(trifluoromethyl)phenyl)-2-fluoro-benzamide', '3-(Benzoylmethylamino)-N-(2-bromo-4-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl)-6-(trifluoromethyl)phenyl)-2-fluorobenzamide', 'Benzamide, 3-(benzoylmethylamino)-N-(2-bromo-4-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl)-6-(trifluoromethyl)phenyl)-2-fluoro-', 'N-(2-Bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl)-2-fluoro-3-(N-methylbenzamido)benzamide', 'N-(2-Bromo-4-(perfluoropropan-2-yl)-6-(trifluoromethyl)phenyl)-2-fluoro-3-(N-methylbenzamido)benzamide', 'N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(N-methylbenzamido)benzamide', 'UNII-5M24RC688M', 'SCHEMBL1766891', 'DTXSID50894815', 'CHEBI:131598', 'QSLZKWPYTWEWHC-UHFFFAOYSA-N', 'GLXC-26686', 'AKOS032946387', 'AT25214', 'MS-31027', 'Broflanilide 100 microg/mL in Acetonitrile', 'HY-108689', 'CS-0029829', 'NS00133951', 'D11526', 'EN300-26272653', 'Q26882721', '3-(Benzoyl-methyl-amino)-N-[2-bromo-4-(1,2,2,2-tetrafluoro-1-trifluoromethyl-ethyl)-6-trifluoromethyl-phenyl]-2-fluoro-benzamide;', ""6'-bromo-alpha,alpha,alpha,2-tetrafluoro-3-(N-methylbenzamido)-4'-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]benz-o-toluidide"", 'Benzamide, 3-(benzoylmethylamino)-N-[2-bromo-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-6-(trifluoromethyl)phenyl]-2-fluoro', ""2'-Bromo-2-fluoro-4'-(heptafluoropropane-2-yl)-3-(N-methylbenzoylamino)-6'-(trifluoromethyl)benzanilide"", 'broflanilide', 'Broflanilide', '1207727-04-5']"	662.0063	7.445240000000004	both	mcebio	pluskal_mce_1D3_A24_id
NJTHPOSQGFJTDP-UHFFFAOYSA-N	NJTHPOSQGFJTDP	O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1	O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1	68003-38-3	"['68003-38-3', 'CTPI-2', '2-(4-chloro-3-nitrobenzenesulfonamido)benzoic acid', 'Benzoic acid, 2-[[(4-chloro-3-nitrophenyl)sulfonyl]amino]-', '2-(4-chloro-3-nitro-benzenesulfonylamino)-benzoic acid', 'SLC25A1 inhibitor CTPI-2', '2-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoic acid', '2-[(4-chloro-3-nitro-phenyl)sulfonylamino]benzoic acid', 'W68P7TR4ZT', ""2-(4'-Chloro-3'-nitrobenzenesulfonamido)benzoic acid"", '2-[(4-chloro-3-nitrophenyl)sulphonyl]anthranilic acid', 'Benzoic acid, 2-(((4-chloro-3-nitrophenyl)sulfonyl)amino)-', '2-(4-Chloro-3-nitrophenylsulfonamido)benzoic acid', '2-((4-Chloro-3-nitrophenyl)sulfonyl)anthranilic acid', '2-((4-Chloro-3-nitrophenyl)sulphonyl)anthranilic acid', 'EINECS 268-121-3', 'UNII-W68P7TR4ZT', 'SCHEMBL5598171', 'SLC25A1 inhibitor CTPI-2?', 'DTXSID8070968', 'GTPL12853', 'NJTHPOSQGFJTDP-UHFFFAOYSA-N', 'MFCD00129907', 's2968', 'AKOS000114681', 'BS-44809', 'SY137891', 'HY-123986', 'CS-0088164', 'NS00036342', 'EN300-00328', 'E74509', '2-(4-chloro-3-nitrobenzenesulfonamido)benzoicacid', 'SR-01000028554', 'SR-01000028554-1', 'W-111314', '2-((4-chloro-3-nitrophenyl)sulfonamido)benzoic acid', '2-[(4-chloro-3-nitrobenzene)sulfonamido]benzoic acid', 'Z45511835', ""2-(4'-CHLORO-3'-NITROBENZENESULPHONAMIDO)BENZOIC ACID"", '2-(((4-CHLORO-3-NITROPHENYL)SULFONYL)AMINO)BENZOIC ACID', '2-(((4-CHLORO-3-NITROPHENYL)SULPHONYL)AMINO)BENZOIC ACID', '2-(4-Chloro-3-nitrophenylsulfonylamino)benzenecarboxylic acid', '68003-38-3', 'CTPI-2', '68003-38-3']"	355.986985	1.82326	negative	mcebio	pluskal_mce_1D3_A24_id
NNFVURTYXFYQFZ-UHFFFAOYSA-N	NNFVURTYXFYQFZ	COc1cc2c(cc1)[nH]c(O)c2-c1c(N=O)c2ccccc2[nH]1	COc1cc2c(cc1)[nH]c(O)c2-c1c(N=O)c2ccccc2[nH]1	A3334	['A3334', '854171-31-6', 'CHEMBL1830064', 'SCHEMBL20714579', 'AKOS040758386', 'MS-24450', 'HY-131448', 'CS-0134891', 'G17565', 'E-728', 'A3334', 'A3334', '854171-31-6']	307.095691	1.88601	positive	mcebio	pluskal_mce_1D3_A24_id
JDJPNKPFDDUBFV-UHFFFAOYSA-N	JDJPNKPFDDUBFV	CC(C(=O)c1c(O)cc(O)cc1)c1ccc(O)cc1	CC(C(=O)c1c(O)cc(O)cc1)c1ccc(O)cc1	O-Desmethylangolensin	"['O-Desmethylangolensin', '21255-69-6', '1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one', 'O-Demethylangolesin', '1-Propanone, 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-', 'SCY1S10OK4', 'O-Demethylangolensin; O-Demethylangolesin', '2,4-Dihydroxyphenyl p-hydroxyphenethyl ketone', 'o-demethylangolensin', 'Desmethylangolensin', 'UNII-SCY1S10OK4', 'SCHEMBL677731', 'SCHEMBL12255054', 'CHEBI:88902', 'DTXSID40873154', 'O-Demethylangolesin, 97% (CP)', 'HY-N4075', 'AKOS028114536', 'MS-23637', 'CS-0030650', 'NS00077044', 'G12536', ""2',4'-dihydroxy-2-(p-hydroxyphenyl)-Propiophenone"", 'Q27160940', '1-(2,4-DIHYDROXYPHENYL)-2-(4-HYDROXYPHENYL)-1-PROPANONE', 'O-Desmethylangolensin', 'O-Desmethylangolensin', '21255-69-6']"	258.089209	1.2931499999999998	negative	mcebio	pluskal_mce_1D3_A24_id
NEZONWMXZKDMKF-SNVBAGLBSA-N	NEZONWMXZKDMKF	CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	shikonin	['shikonin', '517-89-5', 'Isoarnebin 4', '(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione', 'Tokyo Violet', '(R)-(+)-Shikonin', 'Shikonin S', '(+)-Shikonin', 'UNII-3IK6592UBW', 'Shikonine', 'NSC 252844', 'CCRIS 6492', 'HSDB 8100', 'C.I. 75535', 'BRN 2058010', 'Anchusin', '3IK6592UBW', 'CHEBI:81068', 'DTXSID30199653', '1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (R)-', '5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione', '(+)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone', 'C17412', '1,4-NAPHTHOQUINONE, 5,8-DIHYDROXY-2-(1-HYDROXY-4-METHYL-3-PENTENYL)-, (+)-', '1,4-naphthalenedione, 5,8-dihydroxy-2-((1r)-1-hydroxy-4-methyl-3-pentenyl)-', '5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione', 'SR-05000001466', 'C.I. 75535;Isoarnebin 4', 'Shikonin?', 'NSC-252844', '1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-pentenyl]-', '5,8-DIHYDROXY-2-((1R)-1-HYDROXY-4-METHYLPENT-3-ENYL)NAPHTHALENE-1,4-DIONE', 'Shikonin,(S)', 'SCHEMBL33969', 'BSPBio_001270', 'MLS006010149', 'DTXCID90122144', 'HMS1792P11', 'HMS1990P11', 'HMS2089L09', 'HMS3403P11', 'AMY39404', 'HY-N0822', 'MFCD00075680', 's8279', 'AKOS015900416', 'CCG-208272', 'CS-5906', 'NCGC00163489-01', 'NCGC00163489-02', 'NCGC00163489-04', 'NCGC00163489-05', 'AC-26871', 'AS-13554', 'BP-30212', 'SMR002530673', 'C15906', 'J-502235', 'SR-05000001466-1', 'SR-05000001466-3', 'Q27155024', '5,8-Dihydroxy-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione', '(R)-Shikonin', 'C.I. 75535; Isoarnebin 4', 'shikonin', 'Shikonin', '517-89-5']	288.099774	1.0861599999999998	missing	mcebio	pluskal_mce_1D3_A24_id
RRZXIRBKKLTSOM-VDYLCOMISA-N	RRZXIRBKKLTSOM	CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2	CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	Avermectin	"['Avermectin', 'MLS006011596', 'CHEMBL80025', 'SCHEMBL13417423', 'RRZXIRBKKLTSOM-VDYLCOMISA-N', 'NP500', 'BBL030940', 'LMPK04000024', 's4999', 'STK801959', 'AKOS005622621', 'CCG-270547', 'SMR004703369', ""(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one"", '71751-41-2', 'Avermectin B1', 'Avomec', 'Agri-Mek', 'Agrimek', 'Vertimec', 'Affirm', 'Zephyr', 'Avid', 'Avermectin B(sub 1)', 'AVID EC', 'Abamectin [ANSI:ISO]', 'HSDB 6941', 'MK 936', 'MK 0936', 'Abamectin [USAN:INN]', 'SCHEMBL899590', 'SCHEMBL22982036', 'UNII-5U8924T11H', '5U8924T11H', 'NSC 758202', '1ST25000', 'F84829', 'Abamectin; Avermectin B1a-Avermectin B1b mixt.', 'Avermectin', 'Avermectin B1', '71751-41-2']"	872.492207	5.377400000000007	both	mcebio	pluskal_mce_1D3_A24_id
XOMRRQXKHMYMOC-OAQYLSRUSA-O	XOMRRQXKHMYMOC	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	Tocris-0609	['Tocris-0609', 'Lopac-P-4509', 'SCHEMBL20608769', 'NCGC00015815-01', 'NCGC00015815-02', 'NCGC00024682-01', 'Palmitoyl-L-(-)-carnitin [German]', 'palmitoyl L-carnitine', 'L-Palmitoyloxycarnitine', 'L-Palmitoylcarnitine', 'L-Palmitoylcarnitine (TFA)', 'Palmitoyl-L-carnitine', '2364-67-2', 'O-palmitoyl-L-carnitine', 'Hexadecanoyl-L-carnitine', 'Palmityl-L-carnitine', 'L-Carnitine palmitoyl ester', 'PALMITOYLCARNITINE', 'O-hexadecanoyl-R-carnitine', 'Hexadecenoyl carnitine', 'CHEBI:17490', 'L(-)-Palmitylcarnitine', 'Palmitoyl-(-)-carnitine', 'Palmitoyl carnitine, (-)-', 'palmitoyl carnitine', 'CHEMBL3392050', '1G38O5K038', '(3R)-3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, palmitate, L-', 'Palmitylcarnitine', '(3R)-3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate', 'D-Palmitylcarnitine', 'hexadecanoylcarnitine', 'Palmitoyl d-carnitine', 'Palmitoyl-L-(-)-carnitin', 'UNII-1G38O5K038', 'L-Palmitoyl carnitine', 'L-palmitoyl-L-carnitine', '(-)-palmitoyl carnitine', 'O-hexadecanoyl-L-carnitine', 'O-hexadecanoyl-(R)-carnitine', 'SCHEMBL116634', 'DTXSID101019091', 'BDBM50537024', 'CAR(16:0)', 'LMFA07070004', 'AKOS037645114', 'AS-57239', 'XP165791', 'Palmitoyl-L-carnitine, >=97.0% (TLC)', 'HY-113147', 'CS-0062278', 'C16 Carnitine, palmitoyl L-carnitine, powder', 'C02990', '(3R)-3-palmitoyloxy-4-(trimethylammonio)butanoate', '(3R)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate', '(3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid', 'Q27102424', '(3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid', '3-carboxy-N,N,N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium', '1-PROPANAMINIUM, 3-CARBOXY-N,N,N-TRIMETHYL-2-((1-OXOHEXADECYL)OXY)-, INNER SALT, (2R)-', '1-PROPANAMINIUM, 3-CARBOXY-N,N,N-TRIMETHYL-2-((1-OXOHEXADECYL)OXY)-, INNER SALT, (R)-', 'PALMITIC ACID, ESTER WITH (3-CARBOXY-2-HYDROXYPROPYL)TRIMETHYLAMMONIUM HYDROXIDE INNER SALT, L-', 'HY-113147B', 'MS-29537', 'CS-0146703', 'Tocris-0609', 'L-Palmitoylcarnitine (TFA)', None]	400.342135	5.560400000000005	positive	mcebio	pluskal_mce_1D3_A24_id
ZDOBSAPHUUUOHX-ALOPSCKCSA-N	ZDOBSAPHUUUOHX	O=C(NCC1C2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC12)c1cc2n[nH]nc2cc1	O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1cc2n[nH]nc2cc1	BI-2545	['BI-2545', 'CHEMBL4165749', 'BI 2545', '[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate', 'GTPL9791', 'ZDOBSAPHUUUOHX-OSYLJGHBSA-N', 'BDBM50285777', 'BI2545', 'AKOS040741328', 'compound 19 [PMID: 29259743]', 'BB162476', 'MS-29757', 'HY-124772', 'CS-0087633', 'G16860', 'Z5489890201', '[3,5-bis(trifluoromethyl)phenyl]methyl (1R,5S,6S)-6-{[(1H-1,2,3-benzotriazol-5-yl)formamido]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate', '9V8', '2162961-71-7', 'BI-2545', 'BI-2545', '2162961-71-7']	527.139209	3.592640000000002	both	mcebio	pluskal_mce_1D3_A24_id
DPTUTXWBBUARQB-UHFFFAOYSA-N	DPTUTXWBBUARQB	O=c1ccc2c(o1)c(O)ccc2	O=c1ccc2c(o1)c(O)ccc2	8-Hydroxycoumarin	['8-Hydroxycoumarin', '2442-31-1', '8-Hydroxy-2H-chromen-2-one', '8-hydroxychromen-2-one', '2H-1-Benzopyran-2-one, 8-hydroxy-', '854P936B10', '8CM', '8-Hydroxy Coumarin', 'UNII-854P936B10', '8-Hydroxy-2H-1-benzopyran-2-one', '8-HYDROXY-2H-CHROMENE-2-ONE', 'COUMARIN, 8-HYDROXY-', 'CHEMBL389988', 'SCHEMBL1366927', '8-Hydroxy-2H-chromen-2-one #', 'DTXSID50873761', 'DPTUTXWBBUARQB-UHFFFAOYSA-N', 'CAA44231', 'CS-B1326', 'MFCD18450722', 'AKOS022636326', 'CS-13458', 'HY-21509', 'PD157915', 'F19924', 'A929390', 'Q27269592', '8-Hydroxycoumarin', '8-Hydroxycoumarin', '2442-31-1']	162.031694	1.5076599999999998	missing	mcebio	pluskal_mce_1D3_A24_id
VXIXUWQIVKSKSA-UHFFFAOYSA-N	VXIXUWQIVKSKSA	O=c1cc(O)c2ccccc2o1	O=c1cc(O)c2ccccc2o1	4-Hydroxycoumarin	['4-Hydroxycoumarin', '1076-38-6', '4-Coumarinol', 'Benzotetronic acid', '4-Hydroxy-2H-chromen-2-one', '4-hydroxychromen-2-one', 'Coumarin, 4-hydroxy-', '2H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-', '4-Hydroxy-2H-1-benzopyran-2-one', '4-Hydroxy coumarin', '4-Hydroxy-chromen-2-one', '4-hydroxy-2-chromenone', 'MFCD00006856', '4-HYDROXY-1-BENZOPYRAN-2-ONE', '4-hydroxy-2H-benzo[b]pyran-2-one', '22105-09-5', 'X954ZLL2RD', 'CHEMBL301141', 'CHEBI:40070', 'NSC11889', 'NSC-11889', '4-Hydroxy-2H-1-benzopyran-2-one (4-Hydroxycoumarin)', '2-Hydroxychromone', '4-hydroxy-coumarin', '4- Hydroxycoumarin', '4HC', 'EINECS 214-060-2', 'NSC 11889', '4H-1-Benzopyran-4-one, 2-hydroxy-', 'UNII-X954ZLL2RD', 'BRN 0129768', 'hydroxychromone', '4hydroxycoumarin', 'AI3-52393', '4-hyroxycoumarin', '4-hydroxyl coumarin', '4-Monohydroxycoumarin', '4-Hydroxycoumarin, 98%', 'CBiol_000838', 'WLN: T66 BOVJ EQ', '5-18-01-00378 (Beilstein Handbook Reference)', 'MLS004491719', 'SCHEMBL131312', 'MEGxm0_000452', 'SCHEMBL1961365', 'DTXSID8061472', 'ACon1_001952', '4-Hydroxy-2H-chromen-2-one #', 'DTXSID50944748', 'HMS1607G02', '4-hydroxy-2-oxo-2H-1-benzopyran', '2-Hydroxy-4H-1-benzopyran-4-one', 'BCP31120', 'HY-N6856', 'STR01861', 'BBL027616', 'BDBM50055710', 'ICCB4_000134', 'STK801816', 'AKOS000119142', 'AKOS037515220', 'AM84328', 'DB03410', '4-HYDROXYCOUMARIN [USP IMPURITY]', 'NCGC00179970-01', 'AC-13227', 'NCI60_000453', 'PD016118', 'SMR000112320', 'SY001614', 'DB-014485', 'CS-0015925', 'EU-0066799', 'H0235', 'NS00014742', 'EN300-17333', 'C20414', 'D71127', 'WARFARIN SODIUM IMPURITY B [EP IMPURITY]', '4-Hydroxycoumarin, Vetec(TM) reagent grade, 98%', 'SR-01000389319', '4-Hydroxy-1-benzopyran-2-one; 4-Coumarinyl alcohol', 'J-515519', 'J-620003', 'SR-01000389319-1', 'BRD-K48844111-001-01-4', 'Q25323691', 'Z56922074', '4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-HYDROXYCOUMARIN', 'F0266-2972', '4-Hydroxy Coumarin;4-Coumarinol;4-Hydroxy-2H-chromen-2-one', 'InChI=1/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10', 'BB 0220623', 'FT-0602218', 'FT-0660645', '4-Hydroxycoumarin', '4-Hydroxycoumarin', '1076-38-6']	162.031694	1.50766	negative	mcebio	pluskal_mce_1D3_B1_id
IDQPVOFTURLJPT-UHFFFAOYSA-N	IDQPVOFTURLJPT	O=C(CCCCCCC(=O)NO)NO	O=C(CCCCCCC(=O)NO)NO	Suberohydroxamic acid	"['Suberohydroxamic acid', '38937-66-5', 'sbha', ""n,n'-dihydroxyoctanediamide"", 'Suberoyl bis-hydroxamic acid', 'N1,N8-Dihydroxyoctanediamide', 'Octanedioic acid bis-hydroxyamide', 'OCTANE-1,8-DIHYDROXAMIC ACID', 'CHEMBL320497', 'Suberic Bishydroxamate', 'Suberoic bis hydroxamic acid', 'Suberoyl bis hydroxamic acid', 'Suberohydroxamic acid, 95%', 'SCHEMBL2159033', 'CHEBI:125584', 'BDBM50115661', 's5905', 'AKOS024386585', 'CCG-208697', 'CS-W010492', 'HY-W009776', 'AS-59417', 'BP-25655', 'N,8-dihydroxy-8-(hydroxyamino)octanamide', 'SBHA - CAS 38937-66-5', 'D95566', 'A924540', 'BRD-K54729176-001-01-0', 'Q27216199', 'FT-0674679', 'Suberohydroxamic acid; SBHA', 'Suberohydroxamic acid', 'Suberoyl bis-hydroxamic acid', '38937-66-5']"	204.111007	0.3377999999999999	negative	mcebio	pluskal_mce_1D3_B1_id
WWNNZCOKKKDOPX-UHFFFAOYSA-O	WWNNZCOKKKDOPX	C[n+]1cccc(C(=O)O)c1	C[n+]1cccc(C(=O)O)c1	N-Methylnicotinic acid	"['N-Methylnicotinic acid', '3-carboxy-1-methylpyridinium', '1-methylpyridin-1-ium-3-carboxylic acid', 'CHEBI:50521', 'SR-01000838861', '7164-65-0', 'Spectrum_000771', 'SpecPlus_000541', 'Prestwick3_000593', 'Spectrum2_000596', 'Spectrum3_000791', 'Spectrum4_001659', 'Spectrum5_000537', 'bmse000152', 'NCIOpen2_003241', 'BSPBio_000466', 'BSPBio_002522', 'KBioGR_002157', 'KBioSS_001251', 'DivK1c_006637', 'SCHEMBL679317', 'SPBio_000472', 'BPBio1_000514', 'CHEMBL1187085', 'KBio1_001581', 'KBio2_001251', 'KBio2_003819', 'KBio2_006387', 'KBio3_001742', 'WWNNZCOKKKDOPX-UHFFFAOYSA-', 'DTXSID10859465', '3-Carboxy-1-methylpyridin-1-ium', 's3220', 'AC-907/25004677', 'SR-01000838861-3', 'SR-01000838861-4', 'Q27122098', 'Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8CI)', '110407F8-19F1-4E98-9925-6B225E677E75', 'InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1', '3-Carboxy-1-methylpyridinium hydroxide, inner salt', '1-methylnicotinic acid', '535-83-1', 'Trigonelline', 'Trigenolline', 'N-Methylnicotinate', 'Caffearine', 'Gynesine', 'Coffearine', 'Betain nicotinate', 'Trigonellin', 'Coffearin', '1-methylpyridinium-3-carboxylate', 'Betaine nicotinate', 'Nicotinic acid N-methylbetaine', '1-methylpyridin-1-ium-3-carboxylate', '1-Methylpyridinio-3-carboxylate', 'Trigenelline', 'Caffearin', '1-Methyl-3-pyridiniumcarboxylate', '3-Carboxy-1-methylpyridinium hydroxide inner salt', ""N'-Methylnicotinate"", 'CHEBI:18123', '3NQ9N60I00', 'Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt', '1-Methyl-Nicotinic Acid Anion(Trigonelline)', '3-Carboxy-1-methylpyridin-1-ium hydroxide', '6138-40-5', 'CCRIS 1332', 'EINECS 208-620-5', 'BRN 3905114', 'UNII-3NQ9N60I00', 'HSDB 7684', '1-methylnicotinate', 'Trigonelline,(S)', 'N-methyl-nicotinate', '3-Carboxy-1-methylpyridinium inner salt', ""N'-Methylnicotinic acid"", 'TRIGONELLINE [MI]', 'TRIGONELLINE [HSDB]', '5-22-02-00143 (Beilstein Handbook Reference)', 'MLS002153895', 'N-Methylnicotinic acid betaine', 'SCHEMBL195666', 'SPECTRUM1500880', 'TRIGONELLINE [USP-RS]', 'CHEMBL350675', 'DTXSID2026230', 'HMS2096H08', 'HMS2234K22', 'HMS3371K21', 'HY-N0414', 'BDBM50548713', 'CCG-38517', 'MFCD00054262', 'NSC714350', 'AKOS005067859', 'NSC-714350', 'SDCCGMLS-0066739.P001', 'NCGC00095649-01', 'NCGC00095649-02', 'NCGC00095649-03', 'NCGC00095649-04', 'NCGC00095649-07', 'AC-34290', 'AS-17722', 'SMR001233244', 'AB00052974', 'CS-0008944', 'FT-0689338', '1-Methyl-5-(oxylatocarbonyl)pyridinium-3-ide', 'Pyridinium, 3-carboxy-1-methyl-, inner salt', 'A14825', 'C01004', '3-carboxy-1-methyl-Pyridinium hydroxide inner salt', 'Q928965', '3-Carboxy-1-methylpyridinium, Hydroxide, Inner salt', 'W-105723', 'TRIGONELLINE (CONSTITUENT OF FENUGREEK SEED) [DSC]', 'N-Methylnicotinic acid', 'Trigonelline', '535-83-1']"	138.054955	0.1545899999999997	positive	mcebio	pluskal_mce_1D3_B1_id
PRQWQWSKFNQAOG-UHFFFAOYSA-N	PRQWQWSKFNQAOG	COc1c(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	COc1c(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	4'-O-Methylochnaflavone	"[""4'-O-Methylochnaflavone"", '49619-87-6', ""Ochnaflavone 4'-methyl ether"", 'NSC363258', '2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one', 'NSC-363258', '2-(4-(5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy)phenyl)-5,7-dihydroxy-4H-chromen-4-one', '4H-1-Benzopyran-4-one, 2-[4-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenoxy]phenyl]-5,7-dihydroxy-', '2-[4-[5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenoxy]phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-{4-[5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenoxy]phenyl}-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-{4-[5-(5,7-DIHYDROXY-4-OXOCHROMEN-2-YL)-2-METHOXYPHENOXY]PHENYL}-5,7-DIHYDROXYCHROMEN-4-ONE', '4H-1-Benzopyran-4-one, 2-(4-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenoxy)phenyl)-5,7-dihydroxy-', 'NSC 363258', '8CC5WCJ7A9', 'CHEMBL188147', 'DTXSID30964303', 'CHEBI:228893', 'HY-N4300', 'C31H20O10', 'AKOS037515028', 'MS-30091', 'PD125261', 'CS-0032679', 'F82189', '2-[4-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-methoxy-phenoxy]phenyl]-5,7-dihydroxy-chromen-4-one', ""4'-O-Methylochnaflavone"", ""4'-O-Methylochnaflavone"", '49619-87-6']"	552.105647	2.8027300000000013	negative	mcebio	pluskal_mce_1D3_B1_id
ZATJMMZPGVDUOM-UHFFFAOYSA-N	ZATJMMZPGVDUOM	Nc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(C(F)(F)F)cc(-c1cccs1)n2	Nc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(C(F)(F)F)cc(-c1cccs1)n2	313380-27-7	['313380-27-7', 'FDI-6', '3-amino-6-thiophen-2-yl-4-trifluoromethyl-thieno[2,3-b]pyridine-2-carboxylic acid (4-fluoro-phenyl)-amide', '3-amino-N-(4-fluorophenyl)-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide', 'SALOR-INT L224693-1EA', 'FDI 6', '3-amino-N-(4-fluorophenyl)-6-(2-thienyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide', 'CHEMBL1597711', '3-amino-N-(4-fluorophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide', 'ZATJMMZPGVDUOM-UHFFFAOYSA-N', 'FDI6', 'C19H11F4N3OS2', 'SCHEMBL19853111', 'FOXM1 Inhibitor III (FDI-6)', 'HMS1798G15', 'KUC110113N', 'BCP29478', 'EX-A4646', 'BDBM50586846', 'CCG-65272', 'MFCD01416826', 'NCGC00099374', 's9689', 'STK166499', 'AKOS001641922', 'NCGC 00099374', 'FDI-6, >=98% (HPLC)', 'NCGC00099374-01', 'NCGC00099374-07', 'AS-57575', 'KSC-230-120-1', 'DB-094168', 'HY-112721', 'CS-0062893', 'EN300-201080', 'N10872', 'Z1983022468', 'FDI 6; FDI6; NCGC00099374; NCGC-00099374; NCGC 00099374', '3-amino-6-thiophen-2-yl-4-trifluoromethyl-thieno[2,3-b]pyridine-2-carboxylicacid(4-fluoro-phenyl)-amide', '313380-27-7', 'FDI-6', '313380-27-7']	437.027967	4.338120000000001	missing	mcebio	pluskal_mce_1D3_B1_id
HVTCKKMWZDDWOY-UHFFFAOYSA-O	HVTCKKMWZDDWOY	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc(O)c(O)cc1CC3	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc(O)c(O)cc1CC3	Demethyleneberberine	['Demethyleneberberine', '25459-91-0', '9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol', 'Dehydrostepholidine chloride', 'CHEMBL575979', 'NSC627882', '10,11-DIHYDROXY-3,4-DIMETHOXY-7,8-DIHYDRO-6??-AZATETRAPHEN-6-YLIUM', 'CHEMBL379449', 'SCHEMBL2742479', 'DTXSID80180132', 'CHEBI:229199', 'HY-N0592', 'BDBM50300549', 's3299', 'AKOS037514619', 'AC-34618', 'NCI60_008951', 'CS-0009603', '9,10-dimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium-2,3-diol', 'Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3-dihydroxy-9,10-dimethoxy-', '2,3-Dihydroxy-9,10-dimethoxy-5,6-dihydro-isoquino[3,2-a]isoquinolinylium chloride', '9,10-Dimethoxy-5,6-dihydro-7lambda~5~-isoquino[3,2-a]isoquinoline-2,3-diol hydrochloride', 'FT-0775567', 'Demethyleneberberine', 'Demethyleneberberine', '25459-91-0']	324.123034	0.0660100000000002	positive	mcebio	pluskal_mce_1D3_B1_id
QCDYOIZVELGOLZ-UHFFFAOYSA-N	QCDYOIZVELGOLZ	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1	Salvigenin	"['Salvigenin', '19103-54-9', 'psathyrotin', ""5-Hydroxy-6,7,4'-trimethoxyflavone"", '7-O-methylpectolinarigenin', ""5-hydroxy-4',6,7-trimethoxyflavone"", '4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-', ""5-hydroxy-6,7,4'-trimethoxy-flavone"", 'V522YCM28A', '5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one', '5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one', 'DTXSID90172629', ""flavone, 5-hydroxy-4',6,7-trimethoxy-"", '5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', '4H-1-Bbenzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-', 'Salvesigenine', 'UNII-V522YCM28A', 'CHEMBL376644', 'SCHEMBL1427018', 'DTXCID0095120', 'CHEBI:192703', 'QCDYOIZVELGOLZ-UHFFFAOYSA-N', 'HY-N1318', 'BDBM50092613', 'LMPK12111166', 'AKOS032948589', 'MS-24914', '1ST164932', 'DB-118460', 'CS-0016722', 'J-012342', 'Q63398893', 'B0005-172412', 'FT-0775503', 'Salvigenin', 'Salvigenin', '19103-54-9']"	328.094688	1.43321	positive	mcebio	pluskal_mce_1D3_B1_id
HCZKYJDFEPMADG-UHFFFAOYSA-N	HCZKYJDFEPMADG	CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(O)c(O)cc1	CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(O)c(O)cc1	NORDIHYDROGUAIARETIC ACID	"['NORDIHYDROGUAIARETIC ACID', '500-38-9', 'NDGA', 'Actinex', '4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol', 'Dihydronorguaiaretic acid', 'Norhydroguaiaretic acid', 'Norguaiaretic acid, dihydro-', 'Dinorguaiaretic acid, dihydro-', ""1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-"", 'NSC 4291', ""4,4'-(2,3-Dimethyltetramethylene)dipyrocatechol"", '2,3-Bis(3,4-dihydroxyphenylmethyl)butane', 'nordihydroguaretic acid', ""Pyrocatechol, 4,4'-(2,3-dimethyltetramethylene)di-"", ""4,4'-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol)"", 'CHEMBL52', 'NordihydroGuaiareticAcid-d6', 'Butane, 1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-', 'MLS000069451', 'CHEBI:7625', 'DTXSID5022437', 'beta,gamma-Dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butane', 'NSC4291', 'CHX 100; Masoprocol; meso-NDGA', 'nordihydroguaiaretate', '1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane', 'MFCD00002206', 'NSC682984', ""4,4'-(2,3-dimethylbutane-1,4-diyl)dibenzene-1,2-diol"", ""4,4'-(2,3-dimethylbutane-1,4-diyl)bis(benzene-1,2-diol)"", 'SMR000059049', 'nordihydroguiaretic acid', ""4,4'-(2,3-Dimethyl-1,4-butanediyl)bis(1,2-benzenediol)"", 'CCRIS 1399', 'EINECS 207-903-0', 'Norguaiaretic acid, dihydro', 'NSC 682984', 'AI3-23059', 'NDGA;Masoprocol', 'nordihydroguaiaretic acid (ndga)', 'NCGC00015741-06', '2,3-Dimethyl-1,4-bis(3,4-dihydroxyphenyl)butane', 'LOX inhibitor, N/A', 'Spectrum_001146', 'nordihydroguajaretic acid', 'Spectrum5_000735', 'cid_4534', 'Oprea1_368609', 'KBioGR_002349', 'KBioSS_001626', 'KBioSS_002352', 'MLS002153435', 'MLS006011710', 'DivK1c_000999', 'SCHEMBL135976', 'DTXCID702437', 'GTPL4265', ""rel-4,4'-((2R,3S)-2,3-Dimethylbutane-1,4-diyl)bis(benzene-1,2-diol)"", 'BDBM32020', 'HCZKYJDFEPMADG-UHFFFAOYSA-', 'HMS503G19', 'KBio1_000999', 'KBio2_001626', 'KBio2_002349', 'KBio2_004194', 'KBio2_004917', 'KBio2_006762', 'KBio2_007485', 'KBio3_002828', ""4,4'-(2,3-Dimethyl-1,4-butanediyl)bis-1,2-benzenediol"", 'NDGA (Nordihydroguaiaretic acid)', 'cMAP_000026', 'NINDS_000999', 'BP_36', 'HMS2232L16', 'HMS3370G10', 'HMS3649M15', 'BCP08590', 'HY-N0198', 'Tox21_302171', '4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol', 's3984', 'STL570288', 'AKOS003367978', 'CCG-207935', 'CS-1431', 'SDCCGSBI-0050852.P002', 'IDI1_000999', 'NDGA - CAS 500-38-9', 'SMP2_000272', '4,3-Dimethyltetramethylene)dipyrocatechol', 'NCGC00015741-04', 'NCGC00015741-05', 'NCGC00015741-08', 'NCGC00015741-09', 'NCGC00015741-13', 'NCGC00089785-02', 'NCGC00089785-03', 'NCGC00255380-01', 'AC-24202', 'AS-58406', 'CAS-500-38-9', 'NCI60_003992', 'WLN: QR BQ D1Y1&Y1&1R CQ DQ', 'XN163193', 'D0800', 'NS00013908', 'Nordihydroguaiaretic acid, >=97.0% (HPLC)', '.beta.,.delta.-bis(3,4-dihydroxyphenyl)butane', '4,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol)', 'F17140', 'N-8500', ""1, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-"", ""Pyrocatechol,4'-(2,3-dimethyltetramethylene)di-"", 'A913176', 'Butane,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-', 'SR-01000003007', 'Q7050774', 'SR-01000003007-2', 'Nordihydro Guaiaretic Acid (mixture of diastereomers)', 'Z2065671207', ""4,4'-(2,3-Dimethylbutane-1,4-diyl)di(benzene-1,2-diol)"", ""PYROCATECHOL,4'- (2,3-DIEMTHYLTETRAMETHYLENE) DI-"", '4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyrocatechol', '.beta.,.gamma.-Dimethyl-.alpha.,.delta.-bis(3,4-dihydroxyphenyl)butane', '4-[4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol', 'Nordihydroguaiaretic acid, >=90% (HPLC), from Larrea divaricata (creosote bush)', 'InChI=1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3', '1346600-58-5', 'Nordihydro Guaiaretic Acid-[d6]', 'FT-0606781', 'NORDIHYDROGUAIARETIC ACID', 'Nordihydroguaiaretic acid', '500-38-9']"	302.151809	1.6073399999999998	negative	mcebio	pluskal_mce_1D3_B1_id
OCINXEZVIIVXFU-UHFFFAOYSA-N	OCINXEZVIIVXFU	Cc1c(Oc2ccc(SC(F)(F)F)cc2)ccc(-n2c(=O)[nH]c(=O)n(C)c2=O)c1	Cc1c(Oc2ccc(SC(F)(F)F)cc2)ccc(-n2c(=O)[nH]c(=O)n(C)c2=O)c1	Toltrazuril	['Toltrazuril', '69004-03-1', 'Baycox', 'Toltrazurilo', 'Toltrazurilum', 'bay vi 9142', '1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione', 'Bay-i 9142', 'Toltrazurilum [Latin]', 'QVZ3IAR3JS', 'UNII-QVZ3IAR3JS', 'NSC-759176', 'BAY-VI-9142', 'MFCD00867201', '1-Methyl-3-(3-methyl-4-(4-((trifluoromethyl)thio)phenoxy)phenyl)-1,3,5-triazinane-2,4,6-trione', 'DTXSID90219063', 'PROCOX COMPONENT TOLTRAZURIL', 'TOLTRAZURIL COMPONENT OF PROCOX', 'NSC 759176', '1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-(3-methyl-4-(4-((trifluoromethyl)thio)phenoxy)phenyl)-', 'Toltrazurilum (Latin)', 'TOLTRAZURIL (MART.)', 'TOLTRAZURIL [MART.]', '1-Methyl-3-{3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1H,3H,5H)-trione', 'Toltrazurilo [Spanish]', 'TOLTRAZURIL (EMA EPAR VETERINARY)', 'TOLTRAZURIL [EMA EPAR VETERINARY]', '1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-', '1-methyl-3-{3-methyl-4-(4-(trifluoromethylthio)phenoxy)phenyl}-1,3,5-triazine-2,4,6(1h,3h,5h)-trione', 'SR-05000001740', 'Toltrazuril [USAN:INN:BAN]', 'Toltrazuril;', '1-methyl-3-(3-methyl-4-(4-(trifluoromethylthio)phenoxy)phenyl)-1,3,5-triazinane-2,4,6-trione', '1-methyl-3-[3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione', '1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione', 'TOLTRAZURIL [MI]', 'TOLTRAZURIL [INN]', 'Toltrazuril (USAN/INN)', 'TOLTRAZURIL [USAN]', '1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione', 'MLS006010653', 'SCHEMBL248912', 'CHEMBL2104931', 'CHEBI:93130', 'DTXCID10141554', 'HMS2090D08', 'HMS3652O21', 'HMS3715K22', 'Pharmakon1600-01505681', 'AMY37048', 'BCP11761', 'HY-B0175', 'AC-792', 'DL-522', 'NSC759176', 's4044', 'AKOS015889482', 'CCG-213509', 'CS-2051', 'DS-3379', 'NCGC00263905-02', 'NCGC00263905-04', 'SMR000857261', 'SY067292', 'SBI-0206811.P001', 'DB-055214', 'NS00002614', 'SW199566-2', 'C76180', 'D06187', 'AB01563104_01', 'AB01563104_02', 'Toltrazuril, VETRANAL(TM), analytical standard', 'A836306', 'Q1470932', 'SR-05000001740-1', 'SR-05000001740-2', 'BRD-K64514229-001-01-1', '1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,?1-methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-', '1-Methyl-3-[3-Methyl-4-[4[(trifluoromethyl)thio]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione', '1353867-75-0', 'FT-0630780', 'Toltrazuril', 'Toltrazuril', '69004-03-1']	425.065712	4.359240000000002	negative	mcebio	pluskal_mce_1D3_B1_id
KFQYTPMOWPVWEJ-INIZCTEOSA-N	KFQYTPMOWPVWEJ	CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1	CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1	Rotigotine	['Rotigotine', '99755-59-6', 'Neupro', 'Leganto', 'SPM 962', 'Rotigotine CDS Patch', '(S)-6-(propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'SPM-962', 'UNII-87T4T8BO2E', '87T4T8BO2E', 'DTXSID5046772', '(6S)-6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol', 'N 0923', 'CHEMBL1303', '(-)-(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol', '(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', 'DTXCID3026772', 'HSDB 8254', '99755-59-6 (free base)', 'N-0437', '(6s)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol', 'NCGC00168748-01', 'ROTIGOTINE (MART.)', 'ROTIGOTINE [MART.]', '1-naphthalenol, 5,6,7,8-tetrahydro-6-(propyl (2-(2-thienyl)ethyl)amino-(6S)-', 'ROTIGOTINE (USP-RS)', 'ROTIGOTINE [USP-RS]', '(2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol', 'ROTIGOTINE (EP MONOGRAPH)', 'ROTIGOTINE [EP MONOGRAPH]', 'ROTIGOTINE (USP MONOGRAPH)', 'ROTIGOTINE [USP MONOGRAPH]', 'Rotigotine CDS', '(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol', '(S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7,8-tetrahydro-naphthalen-1-ol', '1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO-(6S)-', 'Rotigotine [INN]', 'CAS-99755-59-6', 'Neupro (TN)', 'UNII-5QTR54Z0E1', 'rotigotinum', 'Rotigotina', 'Rotigotine [USAN:INN:BAN]', '(S)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthol', '6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol', '(6S)-6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', '(6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol', 'SPM-936', 'SPM-937', '(6S)-rotigotine', 'R5F', 'ROTIGOTINE [MI]', 'ROTIGOTINE [JAN]', 'ROTIGOTINE [USAN]', 'ROTIGOTINE [VANDF]', 'ROTIGOTINE [WHO-DD]', 'GTPL941', 'Rotigotine (JAN/USAN/INN)', 'ROTIGOTINE [EMA EPAR]', '(-)-N-0437', 'SCHEMBL1088585', 'ROTIGOTINE [ORANGE BOOK]', 'N04BC09', 'CHEBI:135351', 'KFQYTPMOWPVWEJ-INIZCTEOSA-N', 'HMS3885D17', 'EX-A1164', 'Tox21_112627', 'BDBM50123626', 'MFCD00870193', 's4274', 'AKOS016340728', 'Tox21_112627_1', 'AC-3547', 'CCG-267650', 'CS-0376', 'DB05271', 'SS-4572', 'NCGC00168748-02', 'HY-75502', 'NS00122814', 'R0220', 'SW220014-1', 'D05768', 'F13103', 'A846076', 'EN300-26189697', 'Q411985', 'J-502471', '(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', '(6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'N-0923', '125572-93-2', 'Rotigotine (Hydrochloride)', 'Rotigotine hydrochloride', 'Rotigotine HCl', 'N-0923 hydrochloride', '(S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol hydrochloride', '6Q1W9573L2', '(-)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol hydrochloride', '(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride', 'N 0924 hydrochloride', 'N-0923 (Hydrochloride)', 'C19H26ClNOS', 'UNII-6Q1W9573L2', '1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO)-, HYDROCHLORIDE (1:1), (6S)-', '1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride (1:1), (6S)-', '[14C]-Rotigotine', '(6S)-rotigotine hydrochloride', 'SCHEMBL2597402', 'DTXSID80154792', 'EX-A862', 'HY-A0007', 'MFCD00906149', 'ROTIGOTINE HYDROCHLORIDE [MI]', 'AKOS022183361', 'AC-1657', 'CS-0375', 'ROTIGOTINE HYDROCHLORIDE, (-)-', 'ROTIGOTINE HYDROCHLORIDE [USP-RS]', 'AS-74698', 'Rotigotine hydrochloride, >=98% (HPLC)', 'J-005246', 'Q27265316', '(6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)tetralin-1-ol hydrochloride', '(6S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol hydrochloride', '(6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride', '1-Naphthalenol, 5,6,7,8-tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-, hydrochloride, (S)-', 'Rotigotine', 'Rotigotine (Hydrochloride)', '125572-93-2']	315.165685	3.639160000000003	positive	mcebio	pluskal_mce_1D3_B1_id
KLZGKIDSEJWEDW-UHFFFAOYSA-N	KLZGKIDSEJWEDW	CC(=O)NCCCCN	CC(=O)NCCCCN	N-(4-aminobutyl)acetamide	['N-(4-aminobutyl)acetamide', 'N-acetylputrescine', '5699-41-2', 'Acetylputrescine', 'Acetamide, N-(4-aminobutyl)-', 'Putrescine, N-acetyl-', '8FTM5ZL5A6', 'CHEMBL81241', 'CHEBI:17768', 'MFCD10024834', 'monoacetylputrescine', 'N-acetylputrescinehydrochloride', 'n1-acetylputrescine', '4-acetylaminobutylamine', 'UNII-8FTM5ZL5A6', 'N-Acetyl-1,4-butanediamine', 'SCHEMBL361286', 'DTXSID80205596', 'N-(4-AZANYLBUTYL)ETHANAMIDE', 'BDBM50405938', 'AKOS005215796', 'HY-W342604', 'NS-01048', 'DB-031177', 'DB-335084', 'A4036', 'CS-0453679', 'NS00014890', 'C02714', 'H12005', 'Q27102595', 'Z600498842', '36864054-D6F8-4927-901B-91A60738B493', 'X5A', '18233-70-0', 'N-Acetylputrescine hydrochloride', 'N-(4-aminobutyl)acetamide hydrochloride', 'N-(4-aminobutyl)acetamide;hydrochloride', 'Acetamide, N-(4-aminobutyl)-, hydrochloride (1:1)', '5-Bromosalicylicacid', 'Acetamide, N-(4-aminobutyl)-, monohydrochloride', 'DTXSID00499571', 'MFCD00058264', 'AKOS015950956', 'N-(4-AMINOBUTYL)ACETAMIDE HCL', 's12336', 'AS-77753', 'HY-113100', 'CS-0059569', 'FT-0650845', 'Acetamide,N-(4-aminobutyl)-,hydrochloride(1:1)', 'N-Acetylputrescine hydrochloride, >=98% (TLC)', 'J-011664', 'N-(4-Aminobutyl)acetamide--hydrogen chloride (1/1)', 'N-(4-aminobutyl)acetamide', 'N-Acetylputrescine hydrochloride', '18233-70-0']	130.110613	-0.1385999999999997	positive	mcebio	pluskal_mce_1D3_B2_id
DERZBLKQOCDDDZ-JLHYYAGUSA-N	DERZBLKQOCDDDZ	C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1	cinnarizine	"['cinnarizine', '298-57-7', 'Stugeron', 'Stutgin', 'Cinarizine', 'Dimitronal', 'Stutgeron', 'Dimitron', 'Folcodal', 'Labyrin', 'Midronal', 'Mitronal', 'Glanil', 'Sepan', 'Cinazyn', 'Aplactan', 'Cinnageron', 'Lazeta', 'Marisan', 'Toliman', 'Cinaperazine', 'Cinnipirine', 'Cerepar', 'Cinnarizinum', 'Cerebolan', 'Cinarizina', 'Cinnacet', 'Corathiem', 'Giganten', 'Hilactan', 'Katoseran', 'Processine', 'Sedatromin', 'Siptazin', 'Spaderizine', '1-Benzhydryl-4-cinnamylpiperazine', 'Aplexal', 'Artate', 'Carecin', 'Denapol', 'Ixertol', 'Olamin', '16699-20-0', 'Eglen', 'R 516', '1-Cinnamyl-4-(diphenylmethyl)piperazine', 'R 1575', '516 MD', 'Piperazine, 1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-', '(E)-1-Benzhydryl-4-cinnamylpiperazine', '1-Benzhydryl-4-cinnamylpiperazin', '1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine', 'Stunarone', '1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine', '1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine', 'R-516', '1-trans-Cinnamyl-4-diphenylmethylpiperazine', '1-benzhydryl-4-[(E)-cinnamyl]piperazine', 'CHEMBL43064', 'MLS000028498', '3DI2E1X18L', 'Piperazine, 1-cinnamyl-4-(diphenylmethyl)-', 'CHEBI:31403', 'R-1575', '516-MD', 'MFCD00056037', 'NSC-758400', 'Libotasin', 'Senoger', 'SMR000058307', 'Votegol', 'Zepamol', 'Cero-Aterin', 'Cinarizina [INN-Spanish]', 'Cinnarizinum [INN-Latin]', 'DTXCID802821', '1-(diphenylmethyl)-4-(3-phenylprop-2-en-1-yl)piperazine', 'Apotomin', 'Stonoron', 'Cinnarizine [USAN:INN:BAN:JAN]', 'SR-01000003093', 'EINECS 206-064-8', 'MD 516', 'DTXSID3022821', 'BRN 0626121', 'UNII-3DI2E1X18L', 'Cinnarizine (JAN/USAN/INN)', ""N-Benzhydryl-N'-cinnamylpiperazine"", 'NCGC00015246-02', 'CAS-298-57-7', 'Cinnarizine, powder', 'Prestwick_115', 'Piperazine, (E)-', '1185242-27-6', '1-(Diphenylmethyl)-4-(3-phenyl-2-propen-1-yl)piperazine', 'CINNARIZINE [MI]', 'Opera_ID_1776', 'Prestwick2_000278', 'Prestwick3_000278', 'CINNARIZINE [INN]', 'CINNARIZINE [JAN]', 'CINNARIZINE [USAN]', 'C 5270', 'CINNARIZINE [MART.]', 'Lopac0_000314', 'SCHEMBL44957', 'SCHEMBL44958', 'BSPBio_000156', 'CINNARIZINE [WHO-DD]', 'MLS001148649', 'MLS002207295', 'MLS002222167', 'BPBio1_000172', 'GTPL9072', '1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-piperazine', 'cid_1547484', 'CINNARIZINE [EP IMPURITY]', 'DTXSID80859311', 'CHEBI:131176', '4-((2E)-3-phenylprop-2-enyl)-1-(diphenylmethyl)piperazine', 'CINNARIZINE [EP MONOGRAPH]', 'HMS1568H18', 'HMS2095H18', 'HMS2234B20', 'HMS3260P10', 'HMS3712H18', 'HMS3885F20', 'component of Emesazine (Salt/Mix)', 'HY-B1090', 'Tox21_110109', 'Tox21_500314', 'BDBM50017657', 'NSC290687', 'NSC771642', 'AKOS002134299', 'pound(3/4)98.0%(HPLC)(T)', 'Stugeron|Dimitronal|Stutgin|Cinarizine', 'Tox21_110109_1', 'CCG-204409', 'CS-4656', 'KS-5155', 'LP00314', 'NSC 758400', 'NSC-290687', 'NSC-771642', 'SDCCGSBI-0050302.P002', 'QTL1_000023', 'NCGC00018187-03', 'NCGC00018187-04', 'NCGC00018187-05', 'NCGC00018187-06', 'NCGC00018187-07', 'NCGC00018187-09', 'NCGC00018187-14', 'NCGC00021488-03', 'NCGC00021488-04', 'NCGC00021488-05', 'NCGC00260999-01', 'BC167081', 'LS-15144', 'EU-0100314', 'NS00006812', 'S4727', 'D01295', 'D89561', 'A820077', 'EN300-18169892', 'L001227', 'Q775073', '1-Benzhydryl-4-[3-phenyl-2-propenyl]piperazine #', 'SR-01000003093-2', 'SR-01000003093-6', 'W-106970', 'W-110442', 'BRD-K07220430-001-03-6', 'BRD-K74927006-001-01-2', '1-[di(phenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine', 'Cinnarizine, European Pharmacopoeia (EP) Reference Standard', 'PIPERAZINE, 1-(DIPHENYLMETHYL)-4-(3-PHENYL-2-PROPEN-1-YL)-', 'N90', '1-Cinnamyl-4-diphenylmethylpiperazine', '1-(diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine', 'STK216257', 'A16455', '1-benzhydryl-4-[(2E)-3-phenylprop-2-enyl]piperazine', 'cinnarizine', 'Cinnarizine', '298-57-7']"	368.225249	4.9428700000000045	positive	mcebio	pluskal_mce_1D3_B2_id
UBCHPRBFMUDMNC-UHFFFAOYSA-N	UBCHPRBFMUDMNC	CC(N)C12CC3CC(CC(C3)C1)C2	CC(N)C12CC3CC(CC(C3)C1)C2	rimantadine	['rimantadine', '13392-28-4', '1-(1-Adamantyl)ethanamine', 'Rimantadinum', 'Rimantadina', '1-Rimantadine', '1-(adamantan-1-yl)ethan-1-amine', 'alpha-Methyl-1-adamantanemethylamine', 'Remantadine', 'alpha-Methyladamantanemethylamine', '1-(1-Adamantyl)ethylamin', 'Rimantadinum [INN-Latin]', 'Rimantadina [INN-Spanish]', '1-Adamantan-1-yl-ethylamine', 'HSDB 7438', 'UNII-0T2EF4JQTU', '0T2EF4JQTU', '1-(1-adamantyl)-ethylamine', 'Rimantadine (INN)', 'BRN 2715740', 'RIMANTADIN', 'CHEMBL959', '1-Adamantanemethylamine, .alpha.-methyl-', 'Riamantadine', 'Tricyclo(3.3.1.13,7)decane-1-methanamine, alpha-methyl-', '1-ADAMANTANEMETHYLAMINE, alpha-METHYL-', 'DTXSID2023561', 'Tricyclo(3.3.1.1(sup 3,7))decane-1-methanamine, alpha-methyl-', '.alpha.-Methyladamantanemethylamine', '(RS)-1-(1-ADAMANTYL)ETHANAMINE', 'RIMANTADINE [INN]', 'Rimantadinum (INN-Latin)', 'Rimantadina (INN-Spanish)', 'Rimantadine [INN:BAN]', '[1-(1-adamantyl)ethyl]amine hydrochloride', 'Rimant', '2-Methyl-5-nitrobenzenesulfonic acid-[1-(1-adamantyl)ethyl]amine (1:1)', '1-(1-adamantyl)ethylamine', 'J05AC02', 'Enamine_005755', 'NCGC00159491-02', 'Rimant & .alpha. IFN', 'Rimantadine (Flumadine)', 'Rimantidine & .alpha.IFN', '1-Adamantan-1-ylethylamine', 'rimantidin', 'Rimantadin A', 'RIMANTADINE [MI]', 'Maybridge1_002066', 'RIMANTADINE [HSDB]', 'RIMANTADINE [VANDF]', 'SCHEMBL2981', '1-tricyclo[3.3.1.1~3,7~]dec-1-ylethanamine', 'Oprea1_602732', 'RIMANTADINE [WHO-DD]', 'DTXCID503561', 'SCHEMBL2619249', 'CHEMBL1201272', 'SCHEMBL20409367', 'CHEBI:94440', 'HMS1410F13', 'HMS2090L19', 'HMS3604N13', 'HMS3655J05', 'BCP12269', 'HY-B0338', 'BDBM50216627', 's1964', '(alpha-methyl-1-adamantyl)methylamine', 'AKOS000264537', 'AKOS006238592', 'AKOS016038537', '.alpha.-Methyl-1-adamantanemethylamine', 'AM84461', 'CCG-236078', 'DB00478', '4-Bromo-7-(trifluoromethyl)- quinoline', 'IDI1_007990', 'NCGC00159491-03', 'NCGC00159491-05', 'NCGC00159491-11', 'AS-68744', 'SBI-0206810.P001', 'NS00000550', 'SW220023-1', 'EN300-33990', 'C07236', 'D08483', 'Q42171', 'AB00638368-09', 'AB00959689-03', 'AB01506092_02', 'AB01506092_03', 'BRD-A84282119-003-01-2', 'Tricyclo[3.3.1.13,7]decane-1-methanamine, a-methyl-', 'Tricyclo(3.3.1.1^3,7)decane-1-methanamine, .alpha.-methyl-', 'Tricyclo(3.3.1.1(sup 3,7))decane-1-methanamine, .alpha.-methyl-', 'Tricyclo[3,3,1,1(3,7)]decane-1-methanamine, .alpha.-methyl-', 'Tricyclo(3.3.1.1^3,7)decane-1-methanamine, .alpha.-methyl- & IFN.alpha', '117857-51-9', '1-(tricyclo[3.3.1.1~3,7~]dec-1-yl)ethanamine', 'BBL013215', 'STK177253', 'DB-042207', 'FT-0630403', '1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-amine', '1501-84-4', 'Rimantadine (hydrochloride)', 'Rimantadine hydrochloride', 'Flumadine', 'Rimantadine HCL', 'Meradane', '1-(1-ADAMANTYL)ETHYLAMINE HYDROCHLORIDE', '1-(Adamantan-1-yl)ethanamine hydrochloride', 'alpha-Methyl-1-adamantanemethylamine hydrochloride', 'EXP 126', 'Rimantadine, HCl', '1-(1-Aminoethyl)adamantane hydrochloride', 'Algirem', 'Meradan', 'Oclovir', 'Roflual', '1-(1-adamantyl)ethanamine hydrochloride', 'JP 61', 'C12H22ClN', 'MFCD00072023', '1-(1-adamantyl)ethanamine;hydrochloride', 'EXP-126', 'Remantadine hydrochloride', 'JEI07OOS8Y', 'NSC-206764', 'MLS000069661', 'CHEBI:8865', 'DTXSID1047813', '1-(ADAMANTAN-1-YL)ETHAN-1-AMINE HYDROCHLORIDE', 'RIMANTADINE-D4 HCL (ETHYL-D4)', 'DTXCID3027790', 'SMR000436311', 'CAS-1501-84-4', 'Rimantadine hydrochloride [USAN]', 'AKOS016034989', 'UNII-JEI07OOS8Y', 'NSC 206764', 'Adamantane, 1-(1-aminoethyl)-, hydrochloride', 'Tricyclo[3.3.1.13,7]decane-1-methanamine, alpha-methyl-, hydrochloride (1:1), (alphaS)-', 'Flumadine (TN)', 'Rimantadine hydrochloride [USAN:USP]', 'Rimantadinehydrochloride', 'DIISOPROPYLSULFIDE', 'alpha-Methyltricyclo(3.3.1.1(sup 3,7))decane-1-methanamine hydrochloride', 'SCHEMBL40906', 'MLS000332981', 'MLS002548886', 'CHEMBL535396', 'CHEMBL1200355', 'Rimantadine hydrochloride (USP)', '1-(1-Aminoethyl)adamantane HCl', 'HY-B0338A', 'MolPort-000-768-308', '1-ADAMANTANEMETHYLAMINE, alpha-METHYL-, HYDROCHLORIDE', 'Pharmakon1600-01505460', '[1-(1-Adamantyl)ethyl]amine HCl', 'ACT02687', 'ALBB-013870', 'BCP26342', 'Tox21_111712', 'CCG-41384', 'NSC206764', 'NSC759149', 's5484', '1-Adamantanemethylamine, hydrochloride', 'RIMANTADINE HYDROCHLORIDE [MI]', 'AKOS005267193', 'AKOS016340560', 'Tox21_111712_1', 'Tricyclo(3.3.1.13,7)decane-1-methanamine, alpha-methyl-, hydrochloride', 'AC-8480', 'CCG-220606', 'KS-5232', 'NC00674', 'NSC-759149', 'Tricyclo(3.3.1.1(sup 3,7))-decane-1-methanamine, alpha-methyl-, hydrochloride', 'NCGC00159491-04', 'RIMANTADINE HYDROCHLORIDE [MART.]', 'RIMANTADINE HYDROCHLORIDE [VANDF]', '1-adamantan-1-yl-ethylamine hydrochloride', 'AS-12095', 'BR164342', 'RIMANTADINE HYDROCHLORIDE [USP-RS]', 'RIMANTADINE HYDROCHLORIDE [WHO-DD]', 'SMR000059215', 'SY057460', 'FT-0603562', 'R0070', 'EN300-08051', 'VU0244476-5', '1-(1-Adamantyl)ethylamine hydrochloride, 99%', 'C08094', 'D00901', 'RIMANTADINE HYDROCHLORIDE [ORANGE BOOK]', 'RIMANTADINE HYDROCHLORIDE [USP MONOGRAPH]', 'alpha-methyl-1-adamantane-methanamine hydrochloride', 'SR-01000631468', '.alpha.-Methyl-1-adamantanemethylamine hydrochloride', 'J-006455', 'Q-201673', 'SR-01000631468-1', 'SR-01000631468-4', 'Q27108162', 'Z56872184', '1-((3r,5r,7r)-adamantan-1-yl)ethanamine hydrochloride', 'Rimantadine HCl pound>>Hydrochloride, Rimantadine;Flumadine', '1-(Tricyclo[3.3.1.13,7]dec-1-yl)ethanamine hydrochloride', 'alpha-methyl-tricyclo[3.3.1.13,7]decane-1-methanamine hydrochloride (1:1)', 'tricyclo[3.3.1.1~3,7~]decane-1-methanamine, alpha-methyl-, hydrochloride', 'Rimantadine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'TRICYCLO(3.3.1.1(SUP 3,7))-DECANE-1-METHANAMINE, .ALPHA.-METHYL-, HYDROCHLORIDE', 'Tricyclo[3.3.1.13,7]decane-1-methanamine, -methyl-, hydrochloride (1:1), (S)-', 'Tricyclo[3.3.1.13,7]decane-1-methanamine, alpha-methyl-, hydrochloride (1:1)', 'rimantadine', 'Rimantadine (hydrochloride)', '1501-84-4']	179.1674	2.5500000000000007	positive	mcebio	pluskal_mce_1D3_B2_id
KRMDCWKBEZIMAB-UHFFFAOYSA-N	KRMDCWKBEZIMAB	CN(C)CCC=C1c2ccccc2CCc2ccccc12	CN(C)CCC=C1c2ccccc2CCc2ccccc12	amitriptyline	"['amitriptyline', '50-48-6', 'Amitriptylin', 'Damitriptyline', 'Triptanol', 'Flavyl', 'Seroten', 'Proheptadiene', 'Elavil', 'Lantron', 'Triptisol', 'Tryptanol', 'Adepress', 'Adepril', 'Damilen', 'Amitryptiline', 'Triptilin', 'Redomex', 'Amitriprolidine', 'Laroxyl', 'Amytriptylin', 'Amitriptilina', 'Amitriptylinum', 'Amitryptyline', 'Damilan', 'Laroxil', 'Ro 4-1575', 'MK 230', 'Sarotex', 'Amitriptylinum [INN-Latin]', 'Amitriptilina [INN-Spanish]', '5-(3-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene', '3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine', 'CCRIS 9174', 'HSDB 3007', '10,11-Dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene', '3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine', 'N 750', 'EINECS 200-041-6', 'BRN 2217885', 'CHEBI:2666', 'Amitriptyline (INN)', 'UNII-1806D8D52K', ""5-(3'-Dimethylaminopropylidene)-dibenzo-(a,d)(1,4)-cycloheptadiene"", '3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-yliden)-N,N-dimethylpropylamin', '5H-Dibenzo(a,d)cycloheptene-delta5,gamma-propylamine, 10,11-dihydro-N,N-dimethyl-', 'CHEMBL629', '1806D8D52K', '5-(gamma-Dimethylaminopropylidine)-5H-dibenzo(a,d)(1,4)cycloheptadiene', '5-(3-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene', '5-(gamma-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-delta(sup 5),gamma-propylamine', 'DTXSID7022594', 'EC 200-041-6', '5-(gamma-Dimethylaminopropylidene)-5H-Dibenzo[a,d][1,4]cycloheptadiene', 'Limbitrol', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-delta(5),gamma-propylamine', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-', 'Amytriptiline', 'Elanil', 'Amitriptylin [German]', '5-(gamma-Dimethylaminopropylidene)-5H-dibenzo(a,d)(1,4)cycloheptadiene', 'Amitriptilina [Italian]', 'AMITRIPTYLINE [INN]', 'Amitriptylinum (INN-Latin)', '3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine', '5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-N,N-dimethyl-', 'Amitriptilina (INN-Spanish)', 'Amitriptyline [INN:BAN]', 'AMITRIPTYLINE (MART.)', 'AMITRIPTYLINE [MART.]', 'AMITRIPTYLINE (USP IMPURITY)', 'AMITRIPTYLINE [USP IMPURITY]', ""5-(3'-Dimethylaminopropylidene)-dibenzo-[a,d][1,4]-cycloheptadiene"", '10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d]cycloheptene', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-delta5,gamma-propylamine', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine', '5H-Dibenzo[a,d]cycloheptene-.delta.5,.gamma.-propylamine, 10,11-dihydro-N,N-dimethyl-', 'Laroxyl (TN)', 'NCGC00015095-09', 'CAS-549-18-8', 'Elani', '3-(10,11-dihydro-5H-dibenzo(a,d)(7)annulen-5-ylidene)-N,N-dimethylpropan-1-amine', '3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine', 'Domical (Salt/Mix)', 'Laroxyl (Salt/Mix)', 'Lentizol (Salt/Mix)', 'Vanatrip (Salt/Mix)', 'Triptizol (Salt/Mix)', 'Amitriptylinum (Latin)', 'Spectrum_000044', 'Prestwick0_000074', 'Prestwick1_000074', 'Prestwick2_000074', 'Prestwick3_000074', 'Spectrum2_000101', 'Spectrum3_000298', 'Spectrum4_000146', 'Spectrum5_000806', 'Lopac-A-8404', 'AMITRIPTYLINE [MI]', 'SCHEMBL7824', 'Lopac0_000112', 'Oprea1_479304', 'AMITRIPTYLINE [VANDF]', 'BSPBio_000287', 'BSPBio_001836', 'GTPL200', 'KBioGR_000592', 'KBioGR_002261', 'KBioSS_000424', 'KBioSS_002262', 'BIDD:GT0115', 'DivK1c_000766', 'SPBio_000082', 'SPBio_002208', 'AMITRIPTYLINE [WHO-DD]', 'BPBio1_000317', 'DTXCID502594', 'KBio1_000766', 'KBio2_000424', 'KBio2_002261', 'KBio2_002992', 'KBio2_004829', 'KBio2_005560', 'KBio2_007397', 'KBio3_001336', 'KBio3_002741', 'N06AA09', 'cMAP_000001', 'NINDS_000766', '5-(3-dimethylaminopropylidene)dibenzo[a,d][1,4]-cycloheptadiene', 'BCP09083', 'HY-B0527', 'PS01 - Amitriptyline/Nortriptyline', 'BDBM50020712', 'MK-230', 'PDSP1_001564', 'PDSP2_001548', 's5947', '5-(3-Dimethylaminopropylidene)-5H-dibenzo[a,d]-10,11-dihydrocycloheptene', '5-(gamma-Dimethylaminopropylidene)-5H-dibenzo[a,d]10,11-dihydrocycloheptene', 'AKOS000512694', 'CCG-204207', 'DB00321', 'SDCCGSBI-0050100.P005', '3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine', 'IDI1_000766', 'MRF-0000533', 'NCGC00015095-01', 'NCGC00015095-02', 'NCGC00015095-03', 'NCGC00015095-04', 'NCGC00015095-05', 'NCGC00015095-06', 'NCGC00015095-07', 'NCGC00015095-08', 'NCGC00015095-10', 'NCGC00015095-11', 'NCGC00015095-12', 'NCGC00015095-14', 'NCGC00015095-26', 'NCGC00024433-04', 'NCGC00183047-01', 'dimethyl({3-[(2Z)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine', 'N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine', 'SBI-0050100.P004', '3B - Known Drug Blood Quantification Sample', 'AB00514631', 'AmitriptylineMK-230, N-750, Ro41575', 'BB 0305430', 'CS-0009498', 'FT-0653242', 'NS00000032', 'C06824', 'D07448', 'Q58397', 'AB00053417-12', 'AB00053417_13', 'AB00053417_14', 'L001041', 'W-109252', 'BRD-K53737926-003-05-4', 'BRD-K53737926-003-14-6', '5-(3-Dimethylpropylidene)dibenzo(a,d)(1,4)cycloheptadiene', 'NORTRIPTYLINE HYDROCHLORIDE IMPURITY F [EP IMPURITY]', '5-(.gamma.-Dimethylaminopropylidene)-5H-Dibenzo[a,d][1,4]cycloheptadiene', '5-(.gamma.-Dimethylaminopropylidine)-5H-dibenzo(a,d)(1,4)cycloheptadiene', '5-(3-Dimethylaminopropylidene)-10,11-dihyro-5h-dibenzo(a,d)cycloheptene', '10,11-Dihydro-5-(.gamma.-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene', '10,11-dihydro-N,N-dimethl-5H-dibenzo[a,d]cycloheptene-(delta(5, gamma))-propylamine', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-.DELTA.5,.gamma.-propylamine', '3-(5,6-dihydrodibenzo[[?],[?]][7]annulen-11-ylidene)-N,N-dimethyl-propan-1-amine', '5-(.gamma.-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene', '5-(.gamma.-Dimethylaminopropylidene)-5H-dibenzo(a,d)-10,11-dihydrocycloheptene', '5H-Dibenzo(a,d)cyclopheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-n,n-dimethyl-', 'N-[3-(10,11-DIHYDRO-5H-DIBENZO[A,D]CYCLOHEPTEN-5-YLIDEN)PROPYL]-N,N-DIMETHYLAMINE', '3-(10,11-Dihydro-5H-dibenzo-[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine, hydrochloride', '5H-Dibenzo(a,d)cycloheptene-.delta.(sup 5),.gamma.-propylamine, 10,11-dihydro-N,N-dimethyl-', '5H-Dibenzo[a,d]cycloheptene-Delta5,gamma-propylamine, 10,11-dihydro-N,N-dimethyl- (6CI,8CI) 5-(gamma-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo[a,d]cycloheptene', 'dimethyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine', 'NSC169910', 'STK525215', '549-18-8', 'Amitriptyline (hydrochloride)', 'Amitriptyline hydrochloride', 'Amitriptyline HCl', 'Annoyltin', 'Tryptizol', 'Domical', 'Syneudon', 'Endep', 'Lentizol', 'Novoprotect', 'Etravil', 'Saroten', 'Elavil hydrochloride', 'Amineurin', 'Amitril', 'Amitrip', 'Anapsique', 'Tryptine', 'Amavil', 'Amitid', 'Ami-Anelun', 'Apo-Amitriptyline', 'Daprimen', 'Elatrolet', 'Maxivalet', 'Miketorin', 'Mitaptyline', 'Rantoron', 'Sarotena', 'Trepiline', 'Triptizol', 'Trytomer', 'Vanatrip', 'Yamanouchi', 'Amilit', 'Amiplin', 'Amiprin', 'Amyline', 'Amyzol', 'Belpax', 'Elatrol', 'Enafon', 'Etrafon', 'Kyliran', 'Larozyl', 'Levate', 'Pinsanu', 'Pinsaun', 'Teperin', 'Triavil', 'Tridep', 'Tripta', 'Trynol', 'Damilen hydrochloride', 'Amitriptyline chloride', 'Saroten Retard', 'Tryptizol retard', 'Limbitrol DS', 'Tryptacap hydrochloride', 'ADT-Zimaia', 'Oasil-M', 'Proheptadien monohydrochloride', 'sk-Amitriptyline chloride', 'NIH 10794', 'CCRIS 7092', 'Amitryptiline hydrochloride', 'NSC-104210', '26LUD4JO9K', 'Annolytin', 'MLS000028437', 'AMITRIPTYLINE HCL (D6)', 'Amitriptyline-13C3Hydrochloride', 'DTXSID9033187', 'component of Etrafon', 'component of Triavil', '5-(3-(Dimethylamino)propylidene) dibenzosuberane HCl', '3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride', 'Novotriptyn', 'Nornaln', 'SMR000058368', '1329837-86-6', '549-18-8 (HCL)', 'Amitryptyline hydrochloride', '5-(3-Dimethylaminopropylidene)dibenzo(a,d)(1,4)cycloheptadiene hydrochloride', 'DTXCID7013187', 'Amitriptyline hydrochloride 100 microg/mL in Acetonitrile', '1-propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride', '3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine hydrochloride', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine hydrochloride', 'WLN: L C676 BY&T&J BU3N1&1 &GH', 'Amitriptyline hydrochloride [JAN]', 'SR-01000003046', 'EINECS 208-964-6', 'MFCD00012537', 'Amitryptylline hydrochloride', 'UNII-26LUD4JO9K', 'NSC 104210', 'Amilent', 'Sylvemid', 'Amicen', 'Euplit', 'Uxen', '5-(3-Dimethylaminopropylidene)dibenzo[a,4]cycloheptadiene hydrochloride', '5-[3-(Dimethylamino)propylidene]dibenzo[a,4]cycloheptadiene hydrochloride', '1-Propanamine,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride', '5-(3-Dimethylaminopropylidene)dibenzo[a,d][1,4]cycloheptadiene hydrochloride', '5H-Dibenzo[a,.gamma.-propylamine, 10,11-dihydro-N,N-dimethyl-, hydrochloride', '5H-Dibenzo[a,.gamma.-propylamine, 10,11-dihydro-N,N-dimethyl-,hydrochloride', 'Prestwick_20', ""3-(5,6-dihydrodibenzo[2,1-b:1',2'-e][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride"", 'DRG-0169', 'Elavil (TN)', 'Amitriptyline hydrochloride [USP:JAN]', 'CPD000058368', 'Opera_ID_618', 'Amitriptylini hydrochloridum', 'C20H23N.HCl', 'SCHEMBL41079', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-delta(sup 5,gamma)-propylamine hydrochloride', 'MLS001055393', 'MLS001074176', 'MLS002222152', 'SPECTRUM1500117', 'REGID_for_CID_11065', 'CHEBI:2667', 'CHEMBL1200964', 'HY-B0527A', 'Amitriptyline Hydrochloride ,(S)', 'Amitriptyline hydrochloride, 99%', 'HMS1568O09', 'HMS1920C13', 'Pharmakon1600-01500117', 'BCP31573', 'Amitriptyline-[13C3] Hydrochloride', 'Tox21_113122', 'Tox21_201278', 'Tox21_303612', 'Tox21_500112', 'CCG-38919', 'HB1794', 'NSC104210', 'NSC755869', 's3183', 'AKOS015994716', 'Tox21_113122_1', 'KS-1291', 'LP00112', 'NC00497', 'NSC-169910', 'NSC-755869', 'Amitriptyline hydrochloride (JP17/USP)', 'AMITRIPTYLINE HYDROCHLORIDE [MI]', 'NCGC00015095-15', 'NCGC00024433-03', 'NCGC00024433-05', 'NCGC00093609-01', 'NCGC00093609-02', 'NCGC00093609-03', 'NCGC00093609-04', 'NCGC00093609-05', 'NCGC00257393-01', 'NCGC00258830-01', 'NCGC00260797-01', '5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-N,N-dimethyl-, hydrochloride', '5H-Dibenzo(a,d)cycloheptene-delta5,gamma-propylamine, 10,11-dihydro-N,N-dimethyl-, hydrochloride', 'AMITRIPTYLINE HYDROCHLORIDE [HSDB]', 'BA164159', 'N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrochloride', 'Amitriptyline HCl;Nortriptyline Impurity F', 'AMITRIPTYLINE HYDROCHLORIDE [MART.]', 'AMITRIPTYLINE HYDROCHLORIDE [VANDF]', 'AMITRIPTYLINE HYDROCHLORIDE [USP-RS]', 'AMITRIPTYLINE HYDROCHLORIDE [WHO-DD]', 'AMITRIPTYLINE HYDROCHLORIDE [WHO-IP]', 'A0908', 'EU-0100112', 'FT-0662108', 'FT-0662109', 'SW196337-3', 'A 8404', 'A16404', 'D00809', 'D81789', 'AMITRIPTYLINE HYDROCHLORIDE [EP IMPURITY]', 'A854879', 'AMITRIPTYLINE HYDROCHLORIDE [EP MONOGRAPH]', 'AMITRIPTYLINE HYDROCHLORIDE [USP IMPURITY]', 'AMITRIPTYLINE HYDROCHLORIDE [USP MONOGRAPH]', 'AMITRIPTYLINI HYDROCHLORIDUM [WHO-IP LATIN]', 'Amitriptyline hydrochloride, >=98% (TLC), powder', 'SR-01000003046-2', 'SR-01000003046-6', 'W-105596', 'ETRAFON-A COMPONENT AMITRIPTYLINE HYDROCHLORIDE', 'LIMBITROL COMPONENT AMITRIPTYLINE HYDROCHLORIDE', 'Q27254112', 'AMITRIPTYLINE HYDROCHLORIDE COMPONENT OF ETRAFON-A', 'AMITRIPTYLINE HYDROCHLORIDE COMPONENT OF LIMBITROL', 'F0001-1443', 'LIMBITROL DS COMPONENT AMITRIPTYLINE HYDROCHLORIDE', 'AMITRIPTYLINE HYDROCHLORIDE COMPONENT OF LIMBITROL DS', '5-[3-(Dimethylamino)propylidene]dibenzosuberane hydrochloride', 'Amitriptyline Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Amitriptyline hydrochloride, drug standard, 1.0 mg/mL in methanol', 'Amitriptyline hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Amitriptyline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Amitriptyline hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Amitriptyline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride (1:1)', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo[a,d]cycloheptene-Delta5,gamma-propylamine hydrochloride', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyc lohepten-5-ylidene)-N,N-dimethyl-1-propanamine hydrochloride', '5H-Dibenzo[a,d]cycloheptene-Delta(sup5),gamma-propylamine, 10,11-dihydro-N,N-dimethyl-, hydrochloride', '5H-Dibenzo[a,d]cycloheptene-Delta5,gamma-propylamine, 10,11-dihydro-N,N-dimethyl-, hydrochloride (6CI,8CI)', 'N,N-Dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydron;chloride', 'amitriptyline', 'Amitriptyline (hydrochloride)', '549-18-8']"	277.18305	3.949760000000003	positive	mcebio	pluskal_mce_1D3_B2_id
GSDSWSVVBLHKDQ-JTQLQIEISA-N	GSDSWSVVBLHKDQ	CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	LEVOFLOXACIN	['LEVOFLOXACIN', '100986-85-4', 'Levaquin', 'Quixin', '(-)-Ofloxacin', 'Cravit', 'Iquix', 'Tavanic', '(S)-Ofloxacin', 'Ofloxacin S-(-)-form', 'Levofloxacine', 'L-Ofloxacin', 'Levofloxacino', 'Levofloxacinum', 'Elequine', 'Oftaquix', 'Levofloxacin Anhydrous', 'Floxacin', 'Volequin', 'Nofaxin', '(S)-(-)-Ofloxacin', 'DR-3355', 'FLUOROQUINOLONE', 'Unibiotic', 'Venaxan', 'Loxof', 'HR 355', 'Levofloxacin hydrate', 'RWJ 25213-097', 'MP-376', 'CCRIS 4074', 'Quinsair', 'Levofloxacin (Levaquin)', 'UNII-RIX4E89Y14', 'RWJ-25213', 'Ofloxacin, (s)-', 'NSC-758709', 'Levofloxacin (INN)', 'RIX4E89Y14', '7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (3S)-', 'CHEBI:63598', 'LEVAQUIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'HSDB 8028', 'Levaquin (TN)', 'MP 376', '(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'Levofloxacin (as hemihydrate)', '(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'DTXSID0041060', 'Ofloxacin s-(-)-form hemihydrate', 'Dynaquin', 'MMV687798', 'NSC 758709', 'LEVOFLOXACIN [INN]', 'LVFX', '(3S)-(-)-9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid', '(S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', '(S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'LFX', 'Levofloxacine [INN-French]', 'Levofloxacinum [INN-Latin]', 'Levofloxacino [INN-Spanish]', 'UNII-6GNT3Y5LMF', 'DR3355', 'Aeroquin', 'Levofloxacin [USAN:INN:JAN]', 'LEVOFLOXACIN (MART.)', 'LEVOFLOXACIN (USP-RS)', 'MFCD00865049', 'DTXSID60160533', '(S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzooxazine-6-carboxylic acid', '(S)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', 'SMR000466387', 'Cravit (TN)', 'S-(-)-Ofloxacin', 'LEVOFLOXACIN (USP MONOGRAPH)', 'Anhydrous, Levofloxacin', 'Ofloxacin, (S)-Isomer', 'Levofiexacin', 'Ofloxcacin', 'LEVOFLOXACIN HEMIHYDRATE (EP MONOGRAPH)', 'S-ofloxacin', 'Cravit IV', 'Levofloxacin,(S)', 'Anhydrous Ofloxacin', 'DR-3355: L-isomer of ofloxacin', 'HR-355', 'Spectrum_001719', 'CPD000466387', 'Spectrum2_001676', 'Spectrum3_000995', 'Spectrum4_001123', 'Spectrum5_001438', 'SCHEMBL15397', 'BSPBio_002689', 'KBioGR_001605', 'KBioSS_002199', '(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'fluoro-methyl-(4-methylpiperazin-1-yl)-oxo-[?]carboxylic acid', 'MLS000759524', 'MLS001165709', 'MLS001423977', 'LEVOFLOXACIN [WHO-DD]', 'SPECTRUM1504260', 'SPBio_001891', 'DTXCID2083024', 'DTXCID8021060', 'GTPL10911', 'KBio2_002199', 'KBio2_004767', 'KBio2_007335', 'KBio3_001909', 'J01MA12', 'S01AE05', 'GSDSWSVVBLHKDQ-JTQLQIEISA-N', 'HMS1922J07', 'HMS2051G04', 'HMS2090O10', 'HMS2093E18', 'HMS2232G06', 'Pharmakon1600-01504260', 'EX-A1488', 'HY-B0330', 'Levofloxacin, >=98.0% (HPLC)', 'BDBM50366826', 'CCG-39093', 'DE-108', 'NSC755604', 'NSC758709', 's1940', 'OFLOXACIN S-(-)-FORM [MI]', 'AKOS008901361', 'AKOS015895104', 'AC-7593', 'DB01137', 'NC00094', 'NSC-755604', 'NCGC00178529-01', 'NCGC00178529-02', 'NCGC00178529-03', 'NCGC00178529-06', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 2,3-dihydro-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (S)-', 'AS-31796', 'Levofloxacin, analytical reference material', 'SBI-0206768.P001', 'L0193', 'NS00010154', 'C07660', 'D08120', 'AB00171657-12', 'AB00171657-13', 'AB00171657_14', 'AB00171657_15', 'Q424193', 'SR-05000001999', 'Levofloxacin, Antibiotic for Culture Media Use Only', 'Q-201295', 'SR-05000001999-1', 'BRD-K09471561-001-06-7', 'tert-butyl?2-(hydroxymethyl)pyrrolidine-1-carboxylate', 'LEVOFLOXACIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Z1590790198', '()-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1;()-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1', '(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(2S)-7-Fluoro-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate', '(S)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]-benzoxazine-6-carboxylic acid', '(3s)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7h-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', 'LEVOFLOXACIN', 'Levofloxacin', '100986-85-4']	361.143784	1.11774	positive	mcebio	pluskal_mce_1D3_B2_id
CAHGCLMLTWQZNJ-WZLOIPHISA-N	CAHGCLMLTWQZNJ	CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3	CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	Euphol	['Euphol', 'Euphadienol', '514-47-6', '(+)-Euphol', 'CHEBI:4940', 'Eupha-8,24-dienol', '(20R)-(+)-triucalla-8,24-diene-3beta-ol', '5alpha-Eupha-8,24-dien-3beta-ol', 'Euphol (6CI)', 'alpha-Euphol', 'C30H50O', '(s)-euphol', '(+)-alpha-Euphol', 'SCHEMBL541497', 'CHEMBL465181', 'DTXSID201318412', 'HY-N0313', 'BDBM50569390', 'MFCD01716323', 'AKOS016010616', 'LMPR0106090002', 'AC-34151', 'CS-0008811', 'C08624', 'A871282', 'Lanosta-8,24-dien-3-ol,(3b,13a,14b,17a)-', 'Q27106574', '(3beta,13alpha,14beta,17alpha)-Lanosta-8,24-dien-3-ol', '13alpha,14beta,17betaH-Lanosta-8,24-dien-3beta-ol (8CI)', 'Lanosta-8,24-dien-3-ol, (3.beta.,13.alpha.,14.beta.,17.alpha.)-', '(3S,5R,10S,13S,14S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '(3S,5R,10S,13S,14S,17S)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol', '(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol', 'FT-0698509', 'Euphol', 'Euphol', '514-47-6']	426.386166	8.479100000000006	missing	mcebio	pluskal_mce_1D3_B2_id
YYOOFJZTRCPVFD-UHFFFAOYSA-N	YYOOFJZTRCPVFD	CS(=O)(=O)Nc1ccc(-c2coc3c(ccc(OCc4cc(C(=O)O)ccc4)c3)c2=O)cc1	CS(=O)(=O)Nc1ccc(-c2coc3c(ccc(OCc4cc(C(=O)O)ccc4)c3)c2=O)cc1	CVT-10216	['CVT-10216', '1005334-57-5', '3-(((3-(4-(METHYLSULFONAMIDO)PHENYL)-4-OXO-4H-CHROMEN-7-YL)OXY)METHYL)BENZOIC ACID', '3-(((3-(4-((Methylsulfonyl)amino)phenyl)-4-oxo-4H-chromen-7-yl)oxy)methyl)benzoic acid', '3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid', 'F9H432757X', 'CVT 10216', 'Benzoic acid, 3-(((3-(4-((methylsulfonyl)amino)phenyl)-4-oxo-4H-1-benzopyran-7-yl)oxy)methyl)-', 'UNII-F9H432757X', '3-[[[3-[4-[(Methylsulfonyl)amino]phenyl]-4-oxo-4H-chromen-7-yl]oxy]methyl]benzoic Acid', 'YYOOFJZTRCPVFD-UHFFFAOYSA-N', 'SCHEMBL2107596', 'CHEMBL4303226', 'EX-A311', 'BCP27995', 'AKOS025142057', '3-[[[3-[4-[(Methylsulfonyl)amino]phenyl]-4-oxo-4H-1-benzopyran-7-yl]oxy]methyl]benzoic acid', 'AC-36335', 'CVT10216; CVT 10216', 'DA-48426', 'GS455534', 'HY-19801', 'MS-28573', 'CS-0016659', 'CVT-10216, >=98% (HPLC)', 'A897413', 'Q27277847', '3-((3-(4-(methylsulfonamido)phenyl)-4-oxo-4h-chromen-7-yloxy)methyl)benzoic acid', '3-({[3-(4-methanesulfonamidophenyl)-4-oxochromen-7-yl]oxy}methyl)benzoic acid', '3-[(3-{4-[(methylsulfonyl)amino]phenyl}-4-oxochromen-7-yloxy)methyl]benzoic acid', 'CVT10216', 'FT-0737831', 'CVT-10216', 'CVT-10216', '1005334-57-5']	465.088223	3.247710000000001	both	mcebio	pluskal_mce_1D3_B2_id
YUDSEXRLRQZDOS-UHFFFAOYSA-N	YUDSEXRLRQZDOS	CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O	CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O	PD158191	['PD158191', '2-[[2-[[1-[1-[2-[[2-[[1-(2-acetamido-6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid', 'ANGSTROM6', '220334-14-5', 'A-6 peptide; A-6; A6; A 6', 'A6 Peptide', 'PD158191', 'Angstrom6', '220334-14-5']	910.439611	-5.268200000000019	both	mcebio	pluskal_mce_1D3_B2_id
AHLBNYSZXLDEJQ-FWEHEUNISA-N	AHLBNYSZXLDEJQ	CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O	CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	orlistat	['orlistat', '96829-58-2', 'Tetrahydrolipstatin', 'Xenical', 'Alli', 'Orlipastat', '(-)-Tetrahydrolipstatin', 'Orlipastatum [INN-Latin]', 'Ro-18-0647', 'Ro 18-0647/002', 'Orlistat (Alli, Xenical)', '(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate', 'Orlistat (Standard)', '[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate', 'N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester', 'MLS002207022', 'N-Formyl-L-leucine, ester with (3S,4S)-3-hexyl-4-((2S)-2-hydroxytridecyl)-2-oxetanone', 'CHEMBL175247', 'DTXSID8023395', 'MFCD05662360', 'L-Leucine, N-formyl-, (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester', '95M8R751W8', 'NSC-758881', 'Orlipastatum', 'SMR000466339', 'THLP', 'Ro-180647002', 'Ro-180647-002', 'Ro-18-0647/002', '(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl formyl-L-leucinate', 'L-Leucine, N-formyl-, (1S)-1-(((2S,3S)-3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester', 'tetrahydrolipastatin', 'C29H53NO5', 'DTXCID40820067', '(S)-((S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl) 2-formamido-4-methylpentanoate', 'Xenical (TN)', 'CAS-96829-58-2', 'SR-01000759417', 'orlistatum', 'Orlistat [USAN:INN:BAN]', 'UNII-95M8R751W8', 'HSDB 7556', 'N-formyl-L-leucine (1S)-1-{[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl}dodecyl ester', 'NCGC00095128-01', '(-)-Tetrahydrolipstatin; Orlistat; Ro 18-0647/002; Tetrahydrolipstatin; Xenical; L-Leucine, N-formyl-, 1-[(3-hexyl-4-oxo-2-oxetanyl)methyl]dodecyl ester, [2S-[2alpha(R*),3beta]]-', 'THL', 'KS-1183', 'Lipase Inhibitor, THL', 'ORLISTAT [HSDB]', 'ORLISTAT [USAN]', 'ORLISTAT [INN]', 'ORLISTAT [JAN]', 'ORLISTAT [MI]', '(-)-tetrahydrolipostatin', 'ORLISTAT [VANDF]', 'R-212', 'ORLISTAT [MART.]', 'ORLISTAT [USP-RS]', 'ORLISTAT [WHO-DD]', 'Orlistat (JAN/USP/INN)', 'ORLISTAT [EMA EPAR]', 'Orlistat, >=98%, solid', 'SCHEMBL16408', 'L-Leucine, N-formyl-, 1-((3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, (2S-(2alpha(R*),3beta))-', 'MLS000759448', 'MLS001423955', 'BIDD:GT0853', 'ORLISTAT [ORANGE BOOK]', 'GTPL5277', 'ORLISTAT [USP MONOGRAPH]', 'BDBM24567', 'CHEBI:94686', 'HY-B0218R', 'AHLBNYSZXLDEJQ-FWEHEUNISA-N', 'Tetrahydrolipstatin;Ro-18-0647', 'HMS2051I08', 'HMS3413P06', 'HMS3677P06', 'HY-B0218', 'Tox21_111437', 'HB4009', 's1629', 'AKOS015894875', 'Tox21_111437_1', 'BCP9001031', 'CCG-100851', 'DB01083', 'NC00101', 'NSC 758881', 'Ro18-0647', 'NCGC00165856-01', 'NCGC00165856-02', 'NCGC00165856-03', 'NCGC00165856-14', 'NCGC00165856-15', '[(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate', 'BO164179', 'R212', 'BCP0726000044', 'CS-0694775', 'NS00004788', 'O0381', 'SW197481-2', 'D04028', 'EN300-268136', 'AB00639987-09', 'AB00639987_10', 'Q424163', 'Q-201519', 'SR-01000759417-5', 'SR-01000759417-7', 'Z2379810072', 'Orlistat, United States Pharmacopeia (USP) Reference Standard', 'Orlistat, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-leucinate', '2-formamido-3-[(3-hexyl-4-oxo-oxetan-2-yl)methyl]-2-isobutyl-tetradecanoate', 'N-formyl-L-leucine (S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester', 'N-formyl-L-leucine-(S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]-dodecyl ester', '(2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester', '[(2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate', '104872-04-0', 'L-LEUCINE, N-FORMYL-, 1-((3-HEXYL-4-OXO-2-OXETANYL)METHYL)DODECYL ESTER, (2S-(2.ALPHA.(R*),3.BETA.))-', 'Tetrahydrolipstatin; Ro-18-0647', 'orlistat', 'Orlistat', '96829-58-2']	495.392374	6.881900000000007	negative	mcebio	pluskal_mce_1D3_B2_id
GQPMJOXQJUGJPG-UHFFFAOYSA-N	GQPMJOXQJUGJPG	CC1(C)c2c(ccc(Cl)c2)N(CCc2n[nH]nn2)c2c1cc(Cl)cc2	CC1(C)c2c(ccc(Cl)c2)N(CCc2n[nH]nn2)c2c1cc(Cl)cc2	1443290-89-8	['1443290-89-8', 'ML67-33', 'ML 67-33', 'CHEMBL3818503', '2,7-Dichloro-9,9-dimethyl-10-[2-(1H-tetrazol-5-yl)-ethyl]-9,10-dihydro-acridine', '2,7-dichloro-9,9-dimethyl-10-[2-(2H-tetrazol-5-yl)ethyl]acridine', '2,7-dichloro-9,9-dimethyl-10-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-9,10-dihydroacridine', 'SCHEMBL16147668', 'BDBM50180656', 'AKOS040742159', 'MS-26042', 'HY-120348', 'CS-0077640', 'G17063', 'CID 86272454', '2,7-Dichloro-9,10-dihydro-9,9-dimethyl-10-[2-(2H-tetrazol-5-yl)ethyl]acridine', '1443290-89-8', 'ML67-33', '1443290-89-8']	373.086101	3.601250000000002	both	mcebio	pluskal_mce_1D3_B2_id
SPXBMEKMIPOEMC-LQGLAIQGSA-N	SPXBMEKMIPOEMC	CC(C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cc(O)ccc2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C	C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cc(O)ccc2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C	cIAP1 ligand 1	['cIAP1 ligand 1', '2095244-42-9', 'tert-Butyl ((S)-1-(((S)-1-cyclohexyl-2-((S)-2-(4-(3-hydroxybenzoyl)thiazol-2-yl)pyrrolidin-1-yl)-2-oxoethyl)amino)-1-oxopropan-2-yl)(methyl)carbamate', 'SCHEMBL21472349', 'AKOS040743260', 'MS-30603', 'HY-128808', 'CS-0100093', 'tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate', 'E3 ligase Ligand 12', 'cIAP1 ligand 1', 'cIAP1 ligand 1', '2095244-42-9']	598.282506	4.437160000000004	both	mcebio	pluskal_mce_1D3_B3_id
BLNMYSBCIVAVFK-PFZXUFBWSA-N	BLNMYSBCIVAVFK	CCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)CN)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O	CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O	GPLGIAGQ	['GPLGIAGQ', '109053-09-0', 'L-Glutamine, glycyl-L-prolyl-L-leucylglycyl-L-isoleucyl-L-alanylglycyl-', '(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid', 'Gly-Pro-Leu-Gly-Ile-Ala-Gly-Gln', 'HY-P2213', 'CS-0113488', 'Glycyl-L-prolyl-L-leucylglycyl-L-isoleucyl-L-alanylglycyl-L-glutamine', 'GPLGIAGQ (TFA)', 'HY-P2213A', 'MS-31532', 'CS-0113490', 'GPLGIAGQ', 'GPLGIAGQ (TFA)', None]	711.391539	-3.4301000000000093	both	mcebio	pluskal_mce_1D3_B3_id
KIQFUORWRVZTHT-OPTMKGCMSA-N	KIQFUORWRVZTHT	CC(CCC(=O)O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	Dehydrolithocholic acid	['Dehydrolithocholic acid', '1553-56-6', '3-Oxocholanic acid', '3-Ketolithocholic acid', '3-Oxolithocholic acid', '3-Oxo-5beta-cholanoic Acid', '3-keto-lithocholic acid', '3-Oxocholan-24-oic acid', '5beta-Cholanic acid-3-one', '3-Oxo-5beta-cholan-24-oic Acid', '3-Oxo-5|A-cholanoic Acid', 'Cholan-24-oic acid, 3-oxo-, (5beta)-', '96JBM35FXF', '5.beta.-Cholanic acid-3-one', 'CHEMBL410893', '3-Keto-5.beta.-cholanic acid', '(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid', 'CHEBI:17639', 'Cholan-24-oic acid, 3-oxo-, (5.beta.)-', '3-Oxo-5.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3-oxo-', '(5beta,9beta)-3-Oxocholan-24-Oic Acid', '3-keto-LCA', '3-Oxo-5-beta-cholan-24-oic acid', '(5-beta)-3-Oxocholan-24-oic acid', 'UNII-96JBM35FXF', 'Dehydrolithocholic acid;3-oxoLCA', '5-beta-Cholanic acid-3-one', '3-oxo lithocholic acid', '3-keto lithocholic acid', '3-Oxo-5-cholanoic acid', '3-Oxo-5b-cholanoic Acid', 'Lithocholic acid, dehydro-', '3-oxo-5beta-cholanic acid', '3-Oxo-5??-cholanoic acid', '3-keto-5beta-cholanoic acid', 'BIDD:PXR0024', 'GTPL2766', 'SCHEMBL1653934', 'DTXSID60935182', 'BDBM50375581', 'LMST04010127', 'MFCD00046265', '(5beta)-3-Oxo-Cholan-24-Oic Acid', 'AKOS040740669', '5-beta-Cholan-24-oic acid, 3-oxo-', '5.BETA.-CHOLANIC ACID, 3-OXO-', '3-Oxocholan-24-oic acid, (5.beta.)-', 'BS-43896', 'DB-223182', 'HY-125801', 'Cholan-24-oic acid, 3-oxo-, (5-beta)-', 'CS-0099396', 'O0500', '3-KETO-5.BETA.-CHOLAN-24-OIC ACID', 'C03070', 'T71848', 'Q27073738', '3KL', '3-Oxo-5β-cholanoic acid', 'Dehydrolithocholic acid; 3-oxoLCA', 'Dehydrolithocholic acid', '3-Oxo-5β-cholanoic acid', '1553-56-6']	374.282095	5.715300000000006	negative	mcebio	pluskal_mce_1D3_B3_id
ZAYHVCMSTBRABG-JXOAFFINSA-N	ZAYHVCMSTBRABG	Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1N	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N	5-Methylcytidine	['5-Methylcytidine', '2140-61-6', 'Cytidine, 5-methyl-', '5-methyl-cytidine', 'TL9PB228DC', 'CHEBI:20607', 'MFCD00006548', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one', '4-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidin-2(1H)-one', 'NSC-363933', '5-Methyl-D-cytidine', 'NSC 363933', 'UNII-TL9PB228DC', 'SCHEMBL41572', '5-Methylcytidine, >=99%', 'CHEMBL72086', 'Adenosine receptor agonist, 13', 'BDBM200216', 'DTXSID401016977', 'EINECS 218-390-8', 's6138', 'AKOS015841917', 'AKOS015896918', 'AM83948', 'DS-8104', 'AC-32357', 'PD018047', 'CYTARABINE IMPURITY I [EP IMPURITY]', 'HY-113135', 'CS-0061684', 'M1931', 'NS00049274', 'C74035', 'A815317', 'Q238546', 'J-700100', 'BRD-K65963527-001-01-8', '4-AMINO-1-.BETA.-D-ARABINOFURANOSYL-5-METHYLPYRIMIDIN-2(1H)-ONE', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one', '5-Methylcytidine', '5-Methylcytidine', '2140-61-6']	257.101171	-1.7900099999999992	both	mcebio	pluskal_mce_1D3_B3_id
RZGFWGNCSYUEPR-UHFFFAOYSA-N	RZGFWGNCSYUEPR	Cc1cc(Cn2c(C(O)c3ccncc3)nc3c2cc(-c2cn(C)nc2)cc3)c(C)cc1	Cc1cc(Cn2c(C(O)c3ccncc3)nc3c2cc(-c2cn(C)nc2)cc3)c(C)cc1	UCB-9260	['UCB-9260', '1515888-53-5', '[1-[(2,5-dimethylphenyl)methyl]-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]-pyridin-4-ylmethanol', 'CHEMBL4743779', 'SCHEMBL15560786', 'EX-A5277', 'BDBM50552392', 's3231', 'UCB-9260?', 'AKOS040740952', 'AC-36987', 'MS-27443', 'HY-133122', 'CS-0112129', 'G17220', '(1-(2,5-dimethylbenzyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazol-2-yl)(pyridin-4-yl)methanol', '{1-[(2,5-dimethylphenyl)methyl]-6-(1-methylpyrazol-4-yl)-1,3-benzodiazol-2-yl}(pyridin-4-yl)methanol', 'UCB-9260', 'UCB-9260', '1515888-53-5']	423.20591	3.4966500000000025	both	mcebio	pluskal_mce_1D3_B3_id
KDMOCOWXLQOXEB-UHFFFAOYSA-N	KDMOCOWXLQOXEB	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n(C2CCCC2)c1=O	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n(C2CCCC2)c1=O	BSJ-03-204	['BSJ-03-204', '2349356-09-6', 'SCHEMBL22778935', 'GTPL10530', 'AKOS040750922', 'MS-31549', 'N-(4-(4-(6-((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazin-1-yl)butyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide', 'HY-136250', 'CS-0121009', 'G17655', 'N-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]pyridin-3-yl]piperazin-1-yl]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide', 'BSJ03204', 'BSJ 03 204', 'N-[4-[4-[6-[(6-Acetyl-8-cyclopentyl-7,8-dihydro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-1-piperazinyl]butyl]-2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetamide', 'BSJ-03-204', 'BSJ-03-204', '2349356-09-6']	832.365658	1.703210000000006	both	mcebio	pluskal_mce_1D3_B3_id
UMKHUSRDQFQHAK-RNJMTYCLSA-N	UMKHUSRDQFQHAK	NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2	NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2	876310-60-0	['876310-60-0', 'RF9', '2-ADAMANTANECARBONYL-ARG-PHE-NH2 TRIFLUOROACETATE', '1-Adamantanecarbonyl-RF-NH2', 'CHEMBL1672380', 'RF 9', 'RF9 trifluoroacetate salt', 'GTPL1486', 'SCHEMBL18041259', '1-adamantanecarbonyl-Arg-Phe-NH2', 'CHEBI:140980', 'DTXSID001151466', 'BDBM50336912', 'AKOS024457741', 'CS-7903', 'NCGC00485847-01', 'AS-77961', 'PD045604', 'PD119376', 'HY-107382', 'D93586', 'Q27088538', 'N2-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-arginyl-L-phenylalaninamide', 'N(2)-(tricyclo[3.3.1.1(3,7)]decan-1-ylcarbonyl)-L-arginyl-L-phenylalaninamide', 'Adamantane-1-carboxylic acid [(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butyl]-amide', 'RF9 (hydrochloride)', 'HY-107382A', 'CS-0130671', '876310-60-0', 'RF9 (hydrochloride)', None]	482.300539	0.8992900000000026	both	mcebio	pluskal_mce_1D3_B3_id
REYFJDPCWQRWAA-UHFFFAOYSA-N	REYFJDPCWQRWAA	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	antazoline	['antazoline', '91-75-8', 'Phenazoline', 'Antasten', 'Antistin', 'Antastan', 'Antihistal', 'Antistine', 'Histostab', 'Imidamine', 'Phenazolin', 'Antazolin', 'Azalone', 'Ben-A-hist', 'Antazolina', 'Antazolinum', 'N-Benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline', 'N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)aniline', '2-(N-Phenyl-N-benzylaminomethyl)imidazoline', 'Vasocon-A', '2-(N-Benzylanilinomethyl)-2-imidazoline', '1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)-', '4,5-Dihydro-N-phenyl-N-phenylmethyl-1H-imidazole-2-methanamine', '2-Phenyl-benzyl-amino-methylimidazolin', 'Atazoline', '5512-M', 'Antazoline (INN)', '91-75-8 (free base)', 'DHA8014SS1', 'Analergine', 'Imidamin', 'CHEBI:84115', 'Antazolinum [Latin]', 'Antazolina [Spanish]', 'ANTAZOLINE [INN]', '2-[(N-Benzylanilino)methyl]-2-imidazoline', '2-Imidazoline, 2-((N-benzylanilino)methyl)-', '2-Imidazoline, 2-[(N-benzylanilino)methyl]-', 'Antazoline [INN:BAN]', 'Antazolinum [INN-Latin]', 'Antazolina [INN-Spanish]', 'Benzyl-(4,5-dihydro-1H-imidazol-2-ylmethyl)-phenyl-amine  . HCl', 'HSDB 6506', '2-((N-BENZYLANILINO)METHYL)-2-IMIDAZOLINE', 'NCGC00016613-01', 'EINECS 202-094-0', '2-Phenyl-benzyl-amino-methylimidazolin [German]', 'CAS-2508-72-7', 'BRN 0233924', 'N-Benzyl-N-[(4,5-dihydro-1H-imidazol-2-yl)methyl]aniline', 'UNII-DHA8014SS1', 'Allergan A', 'Antazoline . HCl', 'N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline;hydrochloride', 'Spectrum_000789', 'Tocris-0791', 'ANTAZOLINE [MI]', 'Prestwick0_000258', 'Prestwick1_000258', 'Prestwick2_000258', 'Prestwick3_000258', 'Spectrum2_001259', 'Spectrum3_000303', 'Spectrum4_000141', 'Spectrum5_000818', 'ANTAZOLINE [HSDB]', 'ANTAZOLINE [VANDF]', 'ANTAZOLINE [MART.]', 'SCHEMBL9437', 'ANTAZOLINE [WHO-DD]', 'CHEMBL1305', 'BSPBio_000076', 'BSPBio_001866', 'KBioGR_000582', 'KBioSS_001269', '5-25-09-00364 (Beilstein Handbook Reference)', 'cid_17275', 'DivK1c_000083', 'SPBio_001198', 'SPBio_002295', 'BPBio1_000084', 'GTPL7116', 'DTXSID3022613', 'BDBM76862', 'HY-B1067A', 'KBio1_000083', 'KBio2_001269', 'KBio2_003837', 'KBio2_006405', 'KBio3_001366', 'NINDS_000083', 'REYFJDPCWQRWAA-UHFFFAOYSA-N', 'HMS3604F14', 'N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(phenylmethyl)aniline', 's5946', 'AKOS015911230', 'CCG-213074', 'DB08799', 'IDI1_000083', 'NCGC00016613-02', 'NCGC00016613-03', 'NCGC00016613-04', 'NCGC00016613-05', 'NCGC00016613-06', 'NCGC00016613-07', 'NCGC00016613-18', 'NCGC00023164-03', 'LS-14580', 'SBI-0051285.P003', 'CS-0013323', 'FT-0762863', 'NS00008002', 'D07458', 'AB00053420_19', 'AB00053420_20', 'EN300-6733612', 'A915433', 'L000841', 'Q771975', 'BRD-K99300445-003-03-4', 'BRD-K99300445-011-02-9', 'BRD-K99300445-011-12-8', 'benzyl-(2-imidazolin-2-ylmethyl)-phenyl-amine;hydrochloride', 'N-Benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline #', 'benzyl-(2-imidazolin-2-ylmethyl)-phenyl-amine;phosphoric acid', 'Benzyl-(4,5-dihydro-1H-imidazol-2-ylmethyl)-phenyl-amine   HCl', 'N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(phenylmethyl)aniline;hydrochloride', 'DB-050313', '2508-72-7', 'Antazoline (hydrochloride)', 'Antazoline hydrochloride', 'Antazoline HCl', 'Phenazoline hydrochloride', '2-(N-Benzylanilinomethyl)-2-imidazoline hydrochloride', 'N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline hydrochloride', 'FP8Q8F72JH', 'MLS000028599', 'Fenazolina', 'DTXSID1047782', 'N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline,hydrochloride', 'N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)aniline hydrochloride', '2-(N-Benzylanilino)methyl-2-imidazoline, hydrochloride', 'Histazine', 'SMR000058731', '2508-72-7 (HCl)', 'N-benzyl-N-[(4,5-dihydro-1H-imidazol-2-yl)methyl]aniline hydrochloride', 'Antazolinium chloratum', 'DTXCID1027762', 'Antistine hydrochloride', 'SR-01000000255', 'EINECS 219-719-8', 'UNII-FP8Q8F72JH', 'Antazoline hydrochloride [USP]', 'Phenazocine HCl', 'Prestwick_82', '2-Phenylbenzylaminomethylimidazoline hydrochloride', 'Phenazolinum (TN)', 'MFCD00058145', '2-(N-Phenyl-N-benzylaminomethyl)imidazoline hydrochloride', '2-Imidazoline, 2-((N-benzylanilino)methyl)-, monohydrochloride', 'Opera_ID_1387', 'Antazoline Hydrochloride,(S)', 'MLS001148371', 'MLS002153486', 'MLS002222161', 'REGID_for_CID_17275', 'CHEMBL1256819', 'HMS1568D18', 'ALBB-023210', 'BCP32138', 'HY-B1067', 'Tox21_110524', '2-IMIDAZOLINE, 2-((N-BENZYLANILINO)METHYL)-, HYDROCHLORIDE', 'ANTAZOLINE HYDROCHLORIDE [MI]', 's4199', 'AKOS015916586', 'Tox21_110524_1', 'AC-8174', 'CCG-220258', 'CS-4623', '1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)-, monohydrochloride', '4,5-Dihydro-N-phenyl-N-(phenylmethyl)-1H-imidazole-2-methanamine hydrochloride', 'Antazoline HCl;Phenazoline hydrochloride', 'ANTAZOLINE HYDROCHLORIDE [MART.]', 'ANTAZOLINE HYDROCHLORIDE [VANDF]', 'ANTAZOLINE HYDROCHLORIDE [WHO-DD]', 'NCGC00016613-10', 'NCGC00180986-01', '6-(Boc-amino)-3-pyridazinecarboxylicAcid', 'AS-74198', 'SW196394-3', 'A16411', 'ANTAZOLINE HYDROCHLORIDE [EP MONOGRAPH]', 'D07459', 'H11312', 'EN300-6731077', 'SR-01000000255-3', 'SR-01000000255-6', 'Q27278115', 'Z2756516821', 'Antazoline Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Antazoline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)anilinehydrochloride', '1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)-, hydrochloride (1:1)', '2-(N-Phenyl-N-benzyl-aminomethyl)imidazoline . HCl; 2-[(N-Benzylanilino)methyl]-2-imidazoline . HCl; 4,5-Dihydro-N-phenyl-N-(phenylmethyl)-1H-imidazole-2-methanamine . HCl', 'antazoline', 'Antazoline (hydrochloride)', '2508-72-7']	265.157898	2.2595800000000006	positive	mcebio	pluskal_mce_1D3_B3_id
UOORQSPLBHUQDQ-UHFFFAOYSA-N	UOORQSPLBHUQDQ	Nc1nc2ncc(-c3cc(O)ccc3)nc2c(N)n1	Nc1nc2ncc(-c3cc(O)ccc3)nc2c(N)n1	925705-73-3	['925705-73-3', 'TG 100713', '3-(2,4-diaminopteridin-6-yl)phenol', 'TG100713', 'tg-100713', 'SCHEMBL369049', 'CHEMBL244559', 'JMC504279 Compound 17', 'BDBM25082', 'DTXSID60590816', 'UOORQSPLBHUQDQ-UHFFFAOYSA-N', 'GLXC-26563', 'HMS3651N21', 'BCP05993', 's2870', 'AKOS024458064', 'CCG-267001', 'SB16568', '3-(2,4-diamino-pteridin-6-yl)-phenol', 'NCGC00386209-03', 'AS-56116', 'HY-13514', 'Phenol, 3-(2,4-diamino-6-pteridinyl)-', 'CS-0007132', 'SW219525-1', 'TG100713;TG-100713', 'C77171', 'A902741', '3-(2,4-DiaMino-6-pteridinyl)-phenol;TG 100713', 'J-510465', '3-(2,4-DIAMINO-6-PTERIDINYL)-PHENOL', 'FT-0675129', '925705-73-3', 'TG 100713', '925705-73-3']	254.091609	-1.0752700000000004	positive	mcebio	pluskal_mce_1D3_B3_id
FRBRZGLUFOZRGD-YCMKEVRSSA-N	FRBRZGLUFOZRGD	CC(=O)Nc1c(OC(C)c2ccccc2)cc(C(=O)NC2CCC(O)CC2)cc1F	CC(=O)Nc1c(O[C@@H](C)c2ccccc2)cc(C(=O)NC2CCC(O)CC2)cc1F	GSK046	['GSK046', '2474876-09-8', 'iBET-BD2', '4-(acetylamino)-3-fluoro-N-(trans-4-hydroxycyclohexyl)-5-[(1S)-1-phenylethoxy]benzamide', '4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide', '4-acetamido-3-fluoro-N-(4-hydroxycyclohexyl)-5-[(1S)-1-phenylethoxy]benzamide', 'LW5', 'CHEMBL4636881', 'GSK046 (iBET-BD2)?', 'EX-A4796', 'BDBM50544300', 's9684', 'AKOS040759578', 'AC-36568', 'MS-27177', 'HY-136571', 'CS-0131694', 'G17518', '4-acetamido-3-fluoro-5-[(1S)-1-phenylethoxy]-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide', '4-Acetamido-3-fluoro-N-((1r,4S)-4-hydroxycyclohexyl)-5-((S)-1-phenylethoxy)benzamide', 'GSK046 (iBET-BD2)', 'GSK046', 'GSK046', '2474876-09-8']	414.195486	3.0049600000000014	negative	mcebio	pluskal_mce_1D3_B3_id
NUKDWKHUQCAPFT-UHFFFAOYSA-N	NUKDWKHUQCAPFT	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1	CHEMBL221319	"['CHEMBL221319', 'SCHEMBL16437131', 'BDBM50206425', 'STL280538', 'AKOS016371848', '2-((4-hydroxyphenyl)(4-oxocyclohexa-2,5-dienylidene)methyl)benzenesulfonic acid', '2-[(4-hydroxyphenyl)(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid', '2-[alpha-(4-Oxo-2,5-cyclohexadiene-1-ylidene)-4-hydroxybenzyl]benzenesulfonic acid', '34487-61-1', 'Phenol Red (sodium salt)', 'Phenolsulfonephthalein sodium', 'Phenol Red, water soluble', 'SCHEMBL16371054', 'AMY22407', 'AKOS015964088', 'AKOS024282608', 'AC-18339', 'P0102', 'PHENOLSULFONPHTHALEIN SODIUM SALT [MI]', 'P-2850', 'J-610018', 'Q27260797', 'sodium,4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,16-benzoxathiol-3-yl]phenolate', ""PHENOL, 4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS-, SODIUM"", '1007195-14-3', 'BENZENESULFONIC ACID, 2-((4-HYDROXYPHENYL)(4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYL)-, SODIUM SALT (1:1)', 'Phenolsulfonephthalein sodium salt', 'CHEMBL221319', 'Phenol Red (sodium salt)', '34487-61-1']"	354.056195	2.45606	negative	mcebio	pluskal_mce_1D3_B4_id
HRJWSEPIRZRGCL-BDYUSTAISA-N	HRJWSEPIRZRGCL	O=C(O)c1cc(C(=O)NC2CCCC(C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1	O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1	HAMI 3379	['HAMI 3379', '1245653-57-9', 'EX-A8601', 'HY-112248A', 'MS-30575', 'CS-0081217', '712313-35-4', 'HAMI 3379', 'HAMI 3379', '712313-35-4']	595.314517	5.188950000000005	both	mcebio	pluskal_mce_1D3_B4_id
JPJBCKSRGYPABG-HOTGVXAUSA-N	JPJBCKSRGYPABG	CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(NC3CCCCC3N)nc21	CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(N[C@H]3CCCC[C@@H]3N)nc21	SRI-29329	['SRI-29329', '2086809-58-5', 'CHEMBL4088144', '2-N-[(1S,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamine', 'SCHEMBL20028274', 'BDBM50235024', 'NSC789778', 'AKOS040759529', 'NSC-789778', 'MS-26784', 'HY-123600', 'CS-0083792', 'G17621', 'N2-[(1S,2S)-2-aminocyclohexyl]-N6-(3-chlorophenyl)-9-isopropylpurine-2,6-diamine', 'SRI-29329', 'SRI-29329', '2086809-58-5']	399.193822	2.91575	positive	mcebio	pluskal_mce_1D3_B4_id
VEVZSMAEJFVWIL-UHFFFAOYSA-O	VEVZSMAEJFVWIL	Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)cc3)[o+]c2c1	Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)cc3)[o+]c2c1	Cyanidin	"['Cyanidin', '13306-05-3', 'cyanidin cation', 'Cyanidol', '2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol', ""3,5,7,3',4'-Pentahydroxyflavylium"", ""Flavylium, 3,3',4',5,7-pentahydroxy-"", 'CHEMBL404515', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium', 'CHEBI:27843', '7732ZHU564', '1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium', 'cyanidin ion', ""3,3',4,5,7-Pentahydroxyflavylium chloride"", 'UNII-7732ZHU564', 'cyanidin(1+)', 'SCHEMBL20799', '2-(3,4-dihydroxyphenyl) chromenylium-3,5,7-triol', 'NIOSH/LK9820000', 'HY-N0499A', 'DTXSID10157933', 'VEVZSMAEJFVWIL-UHFFFAOYSA-O', '25%,Source Blueberry Anthocyanins', 'BDBM50241503', 'LMPK12010002', ""3,3'',4'',5,7-pentahydroxyflavylium"", ""3,3',4',5,7-Pentahydroxyflavyliumchlorid"", 'CS-0147017', 'LK98200000', 'NS00002029', ""3,5,7,3'''',4''''-Pentahydroxyflavylium"", ""3,3',4',5,7-Pentahydroxyflavylium acid anion"", 'C05905', 'S00118', ""chlorure de 3,3',4',5,7-pentahydroxyflavylium"", 'Q417606', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenium', ""Flavylium, 3,3',4',5,7-pentahydroxy-, acid anion"", 'Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, acid anion', 'InChI=1/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+', 'Cyanidol chloride', ""3,3',4',5,7-pentahydroxyflavylium"", ""3,3',4',5,7-Pentahydroxy-2-phenylbenzopyrylium chloride"", '528-58-5', 'Cyanidin (Chloride)', 'Cyanidin chloride', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromenylium chloride', 'Gastrotelos', 'Idb 1027', 'IdB-1027', ""3,3',4',5,7-Pentahydroxyflavylium chloride"", '1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride', '2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol chloride', 'CHEMBL511367', 'NSC407291', '2G4283G96U', 'NSC-407291', '2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol;chloride', 'CyanidinChloride', 'EINECS 208-438-6', 'NSC 407291', ""3,3'4',5,7-Pentahydroxyflavylium chloride"", 'UNII-2G4283G96U', 'Cyanidin-Chloride', 'MFCD00017582', 'Cyanidin hydrochloride', ""Flavylium, 3,3'4',5,7-pentahydroxy-, chloride"", 'SCHEMBL156277', 'CYANIDIN CHLORIDE [MI]', 'DTXSID80967263', 'CYANIDIN CHLORIDE [USP-RS]', 'BCP24007', 'HY-N0499', 'BDBM50462423', 'Cyanidin chloride, >=95% (HPLC)', 'Cyanidin chloride, analytical standard', 'AKOS016010264', ""3,4',5,7-Pentahydroxyflavylium chloride"", 'AC-34419', 'AS-71153', 'DB-052195', 'CS-0009023', ""Flavylium,3',4',5,7-pentahydroxy-, chloride"", ""Flavylium, 3,3',4',5,7-pentahydroxy-, chloride"", 'Q-100600', ""3,4',5,7-Pentahydroxy-2-phenylbenzopyrylium chloride"", 'Q27254696', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromenyliumchloride', '1-Benzopyrylium,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride', 'Cyanidin chloride, European Pharmacopoeia (EP) Reference Standard', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1??-chromen-1-ylium chloride', 'Cyanidin chloride, United States Pharmacopeia (USP) Reference Standard', '1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride (1:1)', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1$l^{4}-chromen-1-ylium chloride', 'Cyanidin', 'Cyanidin (Chloride)', '528-58-5']"	287.055014	-0.21159	missing	mcebio	pluskal_mce_1D3_B4_id
KOYXXLLNCXWUNF-UHFFFAOYSA-N	KOYXXLLNCXWUNF	CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O	CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O	CVT-6883	['CVT-6883', '752222-83-6', 'GS-6201', 'CVT6883', 'GS 6201', '67CKV7X08G', 'CHEMBL260933', 'CVT 6883', '3-ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione', '3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione', '3-Ethyl-3,9-dihydro-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-yl]-1H-purine-2,6-dione', '1H-Purine-2,6-dione, 3-ethyl-3,9-dihydro-1-propyl-8-(1-((3-(trifluoromethyl)phenyl)methyl)-1H-pyrazol-4-yl)-', '3-Ethyl-1-propyl-8-(1-(3-trifluoromethylbenzyl)-1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione', 'Kinome_3621', 'UNII-67CKV7X08G', 'SCHEMBL238694', 'GTPL5615', 'KOYXXLLNCXWUNF-UHFFFAOYSA-N', 'BDBM50236738', 'AKOS024458311', 'AKOS037643538', 'DB05936', 'NCGC00345800-01', 'NCGC00345800-05', 'AS-16811', 'HY-10081', 'CS-0002439', 'NS00071875', 'Q27076932', '1215343-16-0', '3-Ethyl-1-propyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-3,7-dihydro-1H-purine-2,6-dione', '8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-3-ethyl-1-propyl-1H-purine-2,6(3H,7H)-dione', 'CTV-6883', 'CVT-6883', 'GS-6201', '752222-83-6']	446.167809	4.128720000000002	both	mcebio	pluskal_mce_1D3_B4_id
NYMGNSNKLVNMIA-UHFFFAOYSA-N	NYMGNSNKLVNMIA	CC(C)NNC(=O)c1ccncc1	CC(C)NNC(=O)c1ccncc1	iproniazid	"['iproniazid', '54-92-2', ""N'-Isopropylisonicotinohydrazide"", 'Iprazid', 'Marsilid', 'Iproniazide', 'Euphozid', 'Rivivol', 'Marsalid', 'Yatrozide', '4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide', 'Ro 2-4572', ""N'-Isopropylisonicotinoylhydrazide"", '1-Isonicotinoyl-2-isopropylhydrazine', ""N'-isopropylpyridine-4-carbohydrazide"", 'Isonicotinic acid 2-isopropylhydrazide', ""N'-(propan-2-yl)pyridine-4-carbohydrazide"", 'P 887', 'D892HFI3XA', 'CHEMBL92401', 'CHEBI:5958', 'ISONICOTINIC ACID, 2-ISOPROPYLHYDRAZIDE', 'Iproniazid (INN)', 'MFCD00153819', 'IPRONIAZID [INN]', ""N'-(1-methylethyl)pyridine-4-carbohydrazide"", 'Iproniazyd [Polish]', 'N inverted exclamation mark -Isopropylisonicotinohydrazide', 'Iproniazida', 'Iproniazidum', 'Iproniazyd', 'Propilniazida', 'Iprazide', 'Ipronid', 'Iproniazide [INN-French]', 'Iproniazidum [INN-Latin]', 'Iproniazida [INN-Spanish]', 'NSC81850', 'CCRIS 9177', 'EINECS 200-218-8', 'UNII-D892HFI3XA', 'BRN 0142700', 'Iproniazid [INN:BAN:DCF]', 'Ipronin', ""Isonicotinic acid, N'-isopropyl hydrazide"", ""N'-propan-2-ylpyridine-4-carbohydrazide"", 'Spectrum_000268', 'IPRONIAZID [MI]', 'Prestwick0_000176', 'Prestwick1_000176', 'Prestwick2_000176', 'Prestwick3_000176', 'Spectrum2_000468', 'Spectrum3_000272', 'Spectrum4_000396', 'Spectrum5_001437', 'Lopac-I-7627', 'SCHEMBL4153', 'IPRONIAZID [WHO-DD]', 'Lopac0_000643', 'BSPBio_000071', 'BSPBio_001744', 'KBioGR_000951', 'KBioSS_000748', '4-22-00-00551 (Beilstein Handbook Reference)', 'DivK1c_000121', 'N-Isopropyl isonicotinhydrazide', 'SPBio_000576', 'SPBio_001992', 'BPBio1_000079', 'DTXSID5023168', 'BDBM29136', 'HY-B0886A', 'KBio1_000121', 'KBio2_000748', 'KBio2_003316', 'KBio2_005884', 'KBio3_001244', ""N'-isopropylisonicotino hydrazide"", 'NINDS_000121', 'HMS2090F08', 'HMS3886E05', ""N'-Isopropylisonicotinohydrazide #"", 's4856', 'AKOS006229272', 'CCG-204730', 'DB04818', 'DS-7371', ""Isonicotinic acid N'-isopropylhydrazide"", ""N'-isopropyl-pyridine-4-carbohydrazide"", 'SDCCGSBI-0050623.P004', 'IDI1_000121', ""Isonicotinic acid N'-isopropyl-hydrazide"", 'NCGC00015565-01', 'NCGC00015565-02', 'NCGC00015565-03', 'NCGC00015565-04', 'NCGC00015565-12', 'NCGC00162210-01', 'BI164580', 'CAS-305-33-9', 'P887', 'SY025980', 'SBI-0050623.P003', 'AB00053568', 'CS-0013623', 'FT-0768597', 'NS00008980', 'D02579', 'AB00053568-12', 'AB00053568_13', 'A870318', 'AN-068/14539031', 'Q421368', 'BRD-K88568253-011-03-3', 'BRD-K88568253-065-03-9', 'DA-04957', 'iproniazid', 'Iproniazid', '54-92-2']"	179.105862	0.6696899999999996	positive	mcebio	pluskal_mce_1D3_B4_id
CBVCZFGXHXORBI-PXQQMZJSSA-N	CBVCZFGXHXORBI	CC(C)(C)NC(=O)C1CN(Cc2cnccc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O	CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	indinavir	"['indinavir', '150378-17-9', 'Crixivan', 'Compound J', 'MK-639', 'Indinavir anhydrous', 'MK639', 'CHEBI:44032', '(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide', 'CHEMBL115', '9MG78X43ZT', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-', 'L-735524', 'Indinavir [USAN:INN:BAN]', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, (1(1S,2R),5(S))-', 'Indinavir System Suitability', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-((2S)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-', 'N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE', 'UNII-9MG78X43ZT', '1hsg', '1hsh', '1sdt', '1sdu', '1sdv', '1sgu', '2avo', '2avs', '2avv', '2bpx', 'Propolis+Indinavir', 'Crixivan (TM)', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide', 'Indinavir, 19', 'L735,524', 'Indinavir & IFNL1', 'Indinavir & IFNL2', 'Indinavir & IFNL3', '1c6y', '1k6c', 'Indinavir & IL-29', 'INDINAVIR [INN]', 'Indinavir & IL-28A', 'Indinavir & IL-28B', 'INDINAVIR [MI]', 'INDINAVIR [WHO-DD]', 'SCHEMBL6317', 'BIDD:PXR0141', 'Indinavir & Interleukin 29', 'BDBM517', 'Indinavir & Interleukin 28A', 'Indinavir & Interleukin 28B', 'BIDD:GT0378', 'L 735,524', 'DTXSID4043802', 'GTPL12684', 'Indinavir & Interferon lambda-1', 'Indinavir & Interferon lambda-2', 'Indinavir & Interferon lambda-3', 'Indinavir (*1:1 Sulfate salt*)', 'HY-B0689', 'BDBM50067593', 'RS-253', 'AKOS000280989', 'AM84463', 'AT13874', 'DB00224', 'KS-5060', 'NCGC00159460-01', 'NCGC00159460-03', 'NCGC00159460-10', 'NCGC00159460-13', 'AC-20034', 'C07051', 'AB00698241-07', 'EN300-19767270', 'Q425490', 'J-008694', 'L-735, 524', 'N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY', '(.ALPHA.R,.GAMMA.S,2S)-.ALPHA.-BENZYL-2-(TERT-BUTYLCARBAMOYL)-.GAMMA.-HYDROXY-N-((1S,2R)-2-HYDROXY-1-INDANYL)-4-(3-PYRIDYLMETHYL)-1-PIPERAZINEVALERAMIDE', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (non-preferred name)', '(S)-1-((2S,4R)-4-benzyl-2-hydroxy-5-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylamino)-5-oxopentyl)-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide', '2,3,5-Trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide sulfate', '2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide', 'BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE', ""Propolis & 4-Hydroxy-N-(2-hydroxy-2,3-dihydro-1H-1-indanyl)-N'-(1,1-dimethylethyl)-2-phenylmethyl-5-[4-(3-pyridylmethyl)-1-piperzinyl]hexanediamide"", 'NSC697197', 'D-erythro-Pentonamide,2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-', '157810-81-6', 'Indinavir (sulfate)', 'Indinavir sulfate', 'INDINAVIR SULPHATE', 'MK 639', 'L-735,524', 'NSC-697197', 'L 735524', 'CHEBI:5899', 'DTXSID1044221', '(S)-1-((2S,4R)-4-benzyl-2-hydroxy-5-(((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino)-5-oxopentyl)-N-(tert-butyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide sulfate', 'Crixivan (TN)', '771H53976Q', '(alphaR,gammaS,2S)-alpha-Benzyl-2-(tert-butylcarbamoyl)-gamma-hydroxy-N-((1S,2R)-2-hydroxy-1-indanyl)-4-(3-pyridylmethyl)-1-piperazinevaleramide sulfate (1:1) (salt)', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, (1(1S,2R,5(S))-, sulfate (1:1) (salt)', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, sulfate (1:1)', 'DTXCID9024221', 'Indinavir Sulfate [USAN]', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;sulfuric acid', 'SMR000469161', 'CAS-157810-81-6', 'HSDB 7158', 'DRG-0233', 'Indinavir sulfate [USAN:USP]', 'Indinaviri sulfas', 'Indinivar sulphate', 'C36H47N5O4.H2SO4', 'UNII-771H53976Q', 'NCGC00159460-02', '(alphaR,gammaS,2S)-alpha-Benzyl-2-(tert-butylcarbamoyl)-gamma-hydroxy-N-[(1S,2R)-2-hydroxy-1-indanyl]-4-(3-pyridylmethyl)-1-piperazinevaleramide sulfate (1:1) (salt)', 'MFCD00920346', 'Indinavir sulfate (USP)', 'CHEMBL1735', 'SCHEMBL41040', 'MLS001401425', 'MLS006010223', 'INDINAVIR SULFATE [MI]', 'Indinavir for system suitability', 'INDINAVIR SULFATE [HSDB]', 'HY-B0689A', 'INDINAVIR SULFATE [VANDF]', 'INDINAVIR SULFATE [MART.]', 'HMS2051P19', 'HMS2231G18', 'HMS3715L06', 'INDINAVIR SULFATE [WHO-DD]', 'INDINAVIR SULFATE [WHO-IP]', 'Tox21_111687', 'Tox21_302415', 'HB7480', 's9567', 'INDINAVIR SULPHATE [EMA EPAR]', 'AKOS015920149', 'Tox21_111687_1', 'AC-1935', 'CCG-100982', 'INDINAVIR SULFATE [ORANGE BOOK]', 'NC00232', 'NSC 697197', 'INDINAVIR SULFATE [USP MONOGRAPH]', 'INDINAVIRI SULFAS [WHO-IP LATIN]', 'NCGC00159460-04', 'NCGC00255764-01', 'AS-30738', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-((2S)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, sulfate (1:1) (salt)', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, monohydrate, (1(1S,2R),5(S))-, sulfate (1:1)', 'C08089', 'D00897', 'EN300-123044', 'Q27106928', 'Z1546616207', '(.ALPHA.R,.GAMMA.S,2S)-.ALPHA.-BENZYL-2-(TERT-BUTYLCARBAMOYL)-.GAMMA.-HYDROXY-N-((1S,2R)-2-HYDROXY-1-INDANYL)-4-(3-PYRIDYLMETHYL)-1-PIPERAZINEVALERAMIDE SULPHATE (1:1) (SALT)', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide; sulfuric acid', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide sulphate salt', '2,3,5-Trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide', 'D-ERYTHRO-PENTONAMIDE, 2,3,5-TRIDEOXY-N-(2,3-DIHYDRO-2-HYDROXY-1H-INDEN-1-YL)-5-(2-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-4-(3-PYRIDINYLMETHYL)-1-PIPERAZINYL)-2-(PHENYLMETHYL)-, (1(1S,2R,5(S))-, SULPHATE (1:1) (SALT)', 'D-erythro-Pentonamide,3,5-trideoxy-N-(2,3-dihydro-2- hydroxy-1H-inden-1-yl)-5-[2-[[(1,1-dimethylethyl)amino] carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, [1(1S,2R),5(S)-, sulfate (1:1) (salt)', 'MK-639 sulfate; L735524 sulfate', 'indinavir', 'Indinavir (sulfate)', '157810-81-6']"	613.362805	2.6480600000000023	both	mcebio	pluskal_mce_1D3_B4_id
RBUYFHLQNPJMQM-UHFFFAOYSA-N	RBUYFHLQNPJMQM	COc1cc(-c2cn(C)c(=O)c3c2ccnc3)cc(OC)c1CN(C)C	COc1cc(-c2cn(C)c(=O)c3c2ccnc3)cc(OC)c1CN(C)C	BI-7273	['BI-7273', '1883429-21-7', 'CHEMBL3823478', '4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One', '4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one', '4-{4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl}-2-methyl-1,2-dihydro-2,7-naphthyridin-1-one', '4-(4-((Dimethylamino)methyl)-3,5-dimethoxyphenyl)-2-methyl-2,7-naphthyridin-1(2H)-one', '4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1(2H)-one', '4-{4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl}-2-methyl-2,7-naphthyridin-1-one', '5SW', 'GTPL9146', 'SCHEMBL19869878', 'EX-A990', 'BCP17545', 'BDBM50183448', 'BI7273', 'MFCD30489736', 's8179', 'AKOS030528616', 'CCG-268068', 'CS-5887', 'AC-33655', 'MS-25492', 'HY-100351', 'A908346', 'Q27075221', '2,7-Naphthyridin-1(2H)-one, 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-', 'BI 7273', 'J3.533.936A', 'A16068', 'BI-7273', 'BI-7273', '1883429-21-7']	353.173942	1.7912199999999998	positive	mcebio	pluskal_mce_1D3_B4_id
BLTCBVOJNNKFKC-QUDYQQOWSA-N	BLTCBVOJNNKFKC	CCCCCCCCCCCCCC=CC(O)C(CO)NC(C)=O	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O	N-acetylsphingosine	['N-acetylsphingosine', 'C2 ceramide', 'C2-ceramide', '3102-57-6', 'N-Acetyl-D-sphingosine', 'N-acetoyl-D-erythro-sphingosine', '195194-58-2', '8YTC7R47CW', 'N-(acetyl)-sphing-4-enine', 'N-(acetyl)-ceramide', 'D-erythro-C2-Ceramide', 'UNII-8YTC7R47CW', 'N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide', 'CHEBI:46979', 'Cer(d18:1/2:0)', 'Acetamide, N-(2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl)-, (R-(R*,S*-(E)))-', 'C2ceramide', 'N-((2S,3R)-1,3-Dihydroxyoctadec-4-en-2-yl)acetamide', 'N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide', 'MFCD00153903', 'Acetamide, N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-, [R-[R*,S*-(E)]]-', 'N-Acetylspingosine', 'C-2 Ceramide', 'C2-cer', 'BSPBio_001565', 'D-erythro-N-Acetylsphingosine', 'N-acetyl-D-erythro-sphingosine', 'BML3-C10', 'CHEMBL105867', 'SCHEMBL1191825', 'CHEBI:92736', 'N-ACETYL-C18-SPHINGOSINE', 'DTXSID201016802', 'HMS1361O07', 'HMS1791O07', 'HMS1989O07', 'HMS3402O07', 'HMS3411F19', 'HMS3649E05', 'HMS3675F19', 'CMC_12038', 'CMC_12046', 'CMC_12047', 'HSCI1_000073', 'LMSP02010014', 'AKOS015915613', 'IDI1_034035', 'NCGC00024763-03', 'MS-25224', 'HY-101180', 'CS-0020949', 'G13400', 'SR-01000597683', 'SR-01000946564', 'J-018227', 'SR-01000597683-1', 'SR-01000946564-1', 'BRD-K41707108-001-02-3', 'BRD-K41707108-001-03-1', 'Q27120742', 'D-erythro-1,3-Dihydroxy-2-acetamido-trans-4-octadecene', 'N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide', 'C2 Ceramide (d18:1/2:0), N-acetoyl-D-erythro-sphingosine, powder', 'acetamide, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-', 'N-[(1S,2R,3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]acetamide', 'ACETAMIDE, N-((1S,2R,3E)-2-HYDROXY-1-(HYDROXYMETHYL)-3-HEPTADECEN-1-YL)-', 'Acetamide, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]- (9CI)', 'Acetamide, N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-, (E)-D-erythro- (8CI)', 'C2:0 CERAMIDE', 'Ceramide 2', 'N-acetylsphingosine', 'C2 Ceramide', '3102-57-6']	341.292994	4.101600000000002	both	mcebio	pluskal_mce_1D3_B4_id
AKUJBENLRBOFTD-RPRRAYFGSA-N	AKUJBENLRBOFTD	CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	DEXAMETHASONE ACETATE	['DEXAMETHASONE ACETATE', '1177-87-3', 'Dexamethasone 21-acetate', 'Decadronal', 'Decadron-LA', 'Panasone', 'Dexamethasone acetate anhydrous', 'Fortecortin (crystal suspension)', 'Dectan', 'Dex-Cortidelt acetate', '21-O-Acetyl Dexamethasone', 'NSC 39471', 'CHEBI:4463', 'Dexamethasone-21-acetate', 'MFCD00027407', 'NSC-39471', 'MLS000028544', 'MLS001148106', 'K7V8P532WP', 'Dexamethasone acetate, anhydrous', 'CHEMBL1530428', 'DTXSID8022901', '9alpha-Fluoro-16alpha-methylprednisolone acetate', '16alpha-Methyl-9alpha-fluoroprednisolone 21-acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11beta,16alpha)-', 'SMR000058327', 'dexamethason acetate', '2-((8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11.beta.,16.alpha.)-', '9alpha-Fluoro-16alpha-methylprednisolone-21-acetate', '9.alpha.-Fluoro-16.alpha.-methylprednisolone acetate', 'DTXCID402901', '16.alpha.-Methyl-9.alpha.-fluoroprednisolone 21-acetate', '9-Fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione 21-acetate', 'Fortecortin (VAN)', 'dexamethason-21-acetate', 'UNII-K7V8P532WP', 'Dalalone DP', 'Dalalone LA', 'dexamethasone acetate, (6alpha,11beta)-isomer', 'NCGC00016566-01', 'Decadron-L.A.', 'Betamethasone Acetate Imp. B (EP); Dexamethasone Imp. G (EP); Betamethasone Acetate Impurity B; Dexamethasone Impurity G; Dexamethasone Isonicotinate Impurity B', 'Dexamethasoni acetas', 'Prestwick_157', 'CAS-1177-87-3', 'EINECS 214-646-8', 'Dexamethasone-acetate', 'Prednisolone F acetate', 'Dexamethasone (acetate)', 'Decaject-L.A. (TN)', 'Opera_ID_1620', 'Prestwick0_000130', 'Prestwick1_000130', 'Prestwick2_000130', 'Prestwick3_000130', 'BSPBio_000180', 'SCHEMBL136861', 'SPBio_002119', 'BPBio1_000198', 'Dexamethasoni acetas monohydrate', 'BRD5719', 'AKUJBENLRBOFTD-RPRRAYFGSA-N', 'HMS1568I22', 'HMS2095I22', 'HMS2233A20', 'HMS3712I22', 'BCP28591', 'BRD-5719', 'Dexamethasone 21-acetate, >=99%', 'NSC39471', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11b,16a)-', 'Tox21_110499', 'Tox21_112928', 'BDBM50103620', 'HY-14648A', 's3124', 'AKOS015951406', 'DEXAMETHASONE ACETATE [USP-RS]', 'DEXAMETHASONE ACETATE [WHO-DD]', 'DEXAMETHASONE ACETATE [WHO-IP]', 'Tox21_112928_1', 'CCG-220130', 'CS-1941', 'DB14649', 'DEXAMETHASONE 21-ACETATE [MI]', '9-Fluoro-11-beta,17,21-trihydroxy-16-alpha-methylpregna-1,4-diene-3,20-dione acetate', 'NCGC00022662-03', 'NCGC00022662-05', 'NCGC00022662-06', '[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', '2-((2S,10S,11S,15S,17S,1R,13R,14R)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl- 5-oxotetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-3,6-dien-14-yl)-2-oxoethyl ace tate', 'AS-13327', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-, 21-acetate', 'DEXAMETHASONE ACETATE [EP MONOGRAPH]', 'DEXAMETHASONI ACETAS [WHO-IP LATIN]', 'DEXAMETHASONE ACETATE [USP MONOGRAPH]', 'NS00073866', 'DEXAMETHASONE IMPURITY G [EP IMPURITY]', 'C08174', 'D07796', 'EN300-19631802', 'SR-01000000099', 'SR-01000000099-2', 'W-108559', 'BETAMETHASONE ACETATE IMPURITY B [EP IMPURITY]', 'BRD-K47635719-001-03-9', 'BRD-K47635719-001-21-1', 'Q27106392', 'Z2417819627', 'Prednisolone, 9.alpha.-fluoro-16.alpha.-methyl-, acetate', 'Dexamethasone 21-acetate, VETRANAL(TM), analytical standard', 'Dexamethasone acetate, European Pharmacopoeia (EP) Reference Standard', 'Dexamethasone acetate, United States Pharmacopeia (USP) Reference Standard', 'Dexamethasone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-, 21-acetate', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-, acetate', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, acetate', '[2-[(8R,9S,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', '2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', '9-Fluoro-11.beta.,17-dihydroxy-16.alpha.-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate #', '9alpha-Fluoro-16alpha-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione-21-acetate', 'Pregna-1,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11.beta.,16.alpha.)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-, acetate', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-16alpha-methyl-, 21-acetate', 'Acetic acid dexamethasone', 'Dexamethasone 21-acetate; Hexadecadrol acetate', 'DEXAMETHASONE ACETATE', 'Dexamethasone acetate', '1177-87-3']	434.210467	2.466500000000001	both	mcebio	pluskal_mce_1D3_B4_id
ITPCALIDHPPZQM-UQTTZBHQSA-N	ITPCALIDHPPZQM	O=CC(O)C(O)C(O)C(OP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(O)O)C(=O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](OP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)O)C(=O)O	SCHEMBL1164573	['SCHEMBL1164573', '63700-19-6', 'UDP-glucuronic acid (trisodium)', 'UDP-?glucuronic acid trisodium', 'HY-N7033', 'CS-0044693', 'SCHEMBL1164573', 'UDP-glucuronic acid (trisodium)', '63700-19-6']	580.034285	-3.059019999999999	missing	mcebio	pluskal_mce_1D3_B5_id
YUFFSWGQGVEMMI-JLNKQSITSA-N	YUFFSWGQGVEMMI	CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O	docosapentaenoic acid	"['docosapentaenoic acid', 'Clupanodonic acid', '24880-45-3', 'all-cis-7,10,13,16,19-Docosapentaenoic acid', '(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid', '7Z,10Z,13Z,16Z,19Z-Docosapentaenoic acid', 'cis-7,10,13,16,19-Docosapentaenoic acid', '(all Z)-7,10,13,16,19-Docosapentaenoic acid', 'Docosapentaenoic acid (22n-3)', 'NS3OZT14QT', '(7Z,10Z,13Z,16Z,19Z)-Docosapentaenoic acid', '7,10,13,16,19-docosapentaenoic acid, (7Z,10Z,13Z,16Z,19Z)-', '7,10,13,16,19-Docasapentaenoic acid, (all-Z)-', 'Docosapentaenoic acid 22n-3', 'CHEMBL496634', 'CHEBI:53488', '(all-cis)-7,10,13,16,19-Docosapentaenoic Acid', 'FA 22:5', 'C22:5n-3,6,9,12,15', 'UNII-NS3OZT14QT', '(all-Z)-7, 10, 13, 16, 19-docosapentaenoic acid', 'Clupanodonate', 'Docosapentaenoic', ""Osbond's acid"", '7,10,13,16,19-Docosapentaenoic acid, (all Z)-', 'SCHEMBL20748', 'BSPBio_001300', 'BML3-C02', 'DTXSID6074758', 'HMS1361A22', 'HMS1791A22', 'HMS1989A22', 'HMS3402A22', 'HMS3649F13', 'docosapentaenoic acid (C22:5 N3)', 'BDBM50269224', 'LMFA04000044', '7,10,13,16,19-docosapentaenoate', 'AKOS027382354', 'DOCOSAPENTAENOIC ACID [WHO-DD]', 'IDI1_033770', 'NCGC00161353-01', 'NCGC00161353-02', 'NCGC00161353-03', 'HY-113159', 'CS-0062313', 'Docosa-7c,10c,13c,16c,19c-pentaensaeure', 'C22:5 (N-3)', 'Delta7,10,13,16,19-Docosapentaenoic acid', 'docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid', 'G12426', '(all-Z)-7,10,13,16,19-Docosapentaenoic acid', 'SR-01000946652', '22:5 N-3', 'J-015716', 'Q3278345', 'SR-01000946652-1', 'FA(22:5(7Z,10Z,13Z,16Z,19Z))', '7,10,13,16,19-Docosapentaenoic acid, (all-Z)- (8CI)', '(7Z,10Z,13Z,16Z,19Z)-Docosa 7,10,13,16,19-pentaenoate', '(7Z,10Z,13Z,16Z,19Z)-Docosa 7,10,13,16,19-pentaenoic acid', '(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoicacid', '7,10,13,16,19-Docosapentaenoicacid,(7Z,10Z,13Z,16Z,19Z)-', 'all-cis-7,10,13,16,19-Docosapentaenoic acid, synthetic, >=97%', '7,10,13,16,19-Docosapentaenoic acid, (7Z,10Z,13Z,16Z,19Z)- (9CI)', '244880-45-3', '32839-34-2', 'Docosapentaenoic acid (cis-7,10,13,16,19), 500 mug/mL in ethanol, certified reference material', 'docosapentaenoic acid', 'Docosapentaenoic acid (22n-3)', '24880-45-3']"	330.25588	6.772900000000006	missing	mcebio	pluskal_mce_1D3_B5_id
NCXMLFZGDNKEPB-FFPOYIOWSA-N	NCXMLFZGDNKEPB	CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O	C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O	NATAMYCIN	['NATAMYCIN', 'pimaricin', 'Tennecetin', 'Delvocid', 'Mycophyt', 'Synogil', 'Myprozine', '7681-93-8', 'Pimafucin', 'Pimaracin', 'Natacyn', 'Antibiotic A-5283', 'Natamycinum', 'Delvolan', 'Natamicina', 'Natamycine', 'CL 12,625', '8O0C852CPO', 'INS NO.235', 'DTXSID6021163', 'INS-235', 'NSC-759167', 'Pimaricine', 'CL 12625', 'CL-12625', 'Delvopos', 'Natafucin', 'DTXCID301163', 'E-235', 'Natamycin(Pimaricin)', 'MFCD00135085', 'Antibiotic A 5283', 'E 235', 'NATAMYCIN (MART.)', 'NATAMYCIN [MART.]', 'NATAMYCIN (USP-RS)', 'NATAMYCIN [USP-RS]', '16-(3-Amino-3,6-didesoxy-beta-D-mannopyranosyloxy)-5,6-epoxy-8,12,14-trihydroxy-26-methyl-2,10-dioxo-1-oxacyclohexacosa-3,17,19,21,23-pentaen-13-carbonsaeure', 'myuprozine', 'NATAMYCIN (USP MONOGRAPH)', 'NATAMYCIN [USP MONOGRAPH]', 'Pimarizin', '6,11,28-Trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid, 22-[(3-amino-3,6-dideoxy-.beta.-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-, (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-', 'Pimarizin [German]', 'Natamycine [INN-French]', 'Natamycinum [INN-Latin]', 'CHEBI:7488', 'Natamicina [INN-Spanish]', 'UNII-8O0C852CPO', 'Natamatrix', 'Natajen', 'Natamax', 'Natamycin [USAN:USP:INN:BAN]', 'NCGC00016686-01', '(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0~5,7~]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', '6,11,28-TRIOXATRICYCLO(22.3.1.05,7)OCTACOSA-8,14,16,18,20-PENTAENE-25-CARBOXYLIC ACID, 22-((3-AMINO-3,6-DIDEOXY-.BETA.-D-MANNOPYRANOSYL)OXY)-1,3,26-TRIHYDROXY-12-METHYL-10-OXO-, (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-', 'CAS-7681-93-8', 'EINECS 231-683-5', 'Pimaricin; Natamycin', 'NATAMYCIN [FCC]', 'NATAMYCIN [INN]', 'PIMARICIN [JAN]', 'NATAMYCIN [MI]', 'NATAMYCIN [INCI]', 'NATAMYCIN [USAN]', 'NATAMYCIN [VANDF]', 'NATAMYCIN [WHO-DD]', 'SCHEMBL18140', 'NATAMYCIN [ORANGE BOOK]', 'CHEMBL1200656', 'NCXMLFZGDNKEPB-FFPOYIOWSA-N', 'DTXCID501473823', 'EX-A1989', 'HY-B0133', 'PMR', 'Tox21_110561', 'BDBM50370755', 'AKOS030485970', '73 - Natamycin (pimaricin) in cheese', 'CS-1909', 'DB00826', 'NSC 759167', 'NICOTINAMIDE_ADENINE_DINUCLEOTIDE', 'Stereoisomer of 22-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo(22.3.1.0(sup 5,7))octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', 'NS00003340', 'Natamycin, VETRANAL(TM), analytical standard', 'NCGC00373238-02_C33H47NO13_Delvocid', 'EN300-22411493', 'Pimaricin preparation, ~2.5%, aqueous suspension', 'Q248466', 'Natamycin, United States Pharmacopeia (USP) Reference Standard', 'Pimaricin, from Streptomyces chattanoogensis, >=95% (HPLC)', 'Natamycin, Pharmaceutical Secondary Standard; Certified Reference Material', '(1R*,3S*,5R*,7R*,8E,12R*,14E,16E,18E,20E,22R*,24S*,25R*,26S*)-22-(3-Amino-3,6-dideoxy-beta-D-mannopyranosyloxy)-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo(22.3.1.05,7)octacosa-  8,14,16,18,20-pentaene-25-carboxylic acid', '(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo(22.3.1.0(5,7))octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', '(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', '(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0,5,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', '(5R,7R,24S)-22R-[(3S-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1R,3S,26S-trihydroxy-12R-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8E,14E,16E,18E,20E-pentaene-25R-carboxylic acid', 'E235', 'ene-25-carboxylic acid', '(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3-Amino-3,6-dideoxy-?-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-penta', 'NATAMYCIN', 'Natamycin', '7681-93-8']	665.304741	0.1197000000000032	positive	mcebio	pluskal_mce_1D3_B5_id
GFIJNRVAKGFPGQ-LIJARHBVSA-N	GFIJNRVAKGFPGQ	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1	CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	Leuprorelin	['Leuprorelin', 'leuprolide', '53714-56-0', 'Leuproreline', 'Leuprorelinum', 'Leuporelin', '(-)-leuprolide', 'Leuprorelina', 'Leuprorelin acetate', 'UNII-EFY6W0M8TG', 'EFY6W0M8TG', 'TAP-144 FREE BASE', 'CCRIS 8462', 'CHEBI:6427', 'HSDB 6518', 'CKD-841', 'Leuprorelin slow release', 'ABBOTT-43818 FREE BASE', 'Leuproreline [INN-French]', 'Leuprorelinum [INN-Latin]', 'NSC 377526', 'NSC-377526', 'Leuprorelina [INN-Spanish]', 'DTXSID50872411', '(D-Leu(sup 6),des-gly-NH2(sup 10),pro-ethylamide(sup 9))-GNRH', '(D-Leu(sup 6),des-gly-NH2(sup 10),pro-ethylamide(sup 9))-LHRH', 'Leuproreline (INN-French)', 'Leuprorelinum (INN-Latin)', 'Leuprorelina (INN-Spanish)', 'LEUPRORELIN (MART.)', 'LEUPRORELIN [MART.]', '5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide', 'pGlu-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHC2H5', 'Leuprorelin acetate (JAN)', 'Leuprolide acetate (USAN)', 'LEUPRORELIN (EP MONOGRAPH)', 'LEUPRORELIN [EP MONOGRAPH]', '5-OXO-L-PROLYL-L-HISTIDYL-L-TRYPTOPHYL-L-SERYL-L-TRYOSYL-D-LEUCYL-L-LEUCYL-L-ARGINYL-N-ETHYL-L-PROLINAMIDE', 'L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-L-proline ethylamide', 'LEUPRORELIN [INN]', 'MFCD00167544', 'Leuprolide acetate salt', 'Leuprorelin [INN:BAN]', 'LEUPROLIDE [MI]', 'LEUPROLIDE [HSDB]', 'LEUPROLIDE [VANDF]', 'SCHEMBL4585', 'LEUPRORELIN [WHO-DD]', 'GTPL1175', 'CHEMBL1201199', 'DTXCID00820063', 'L02AE02', 'GFIJNRVAKGFPGQ-LIJARHBVSA-N', 'BDBM50369395', 'AKOS015892744', 'AKOS030213246', 'AKOS037515838', 'CCG-270656', 'CS-4947', 'DB00007', 'HS-2016', 'NCGC00485984-01', 'HY-12553', 'Leuprolide acetate salt, >=98% (HPLC)', 'C75519', 'pGlu-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHEt', 'BISPHENOLA-(3-CHLORO-2-HYDROXYPROPYL)-&', 'EN300-7481165', 'Fensolvi (leuprolide acetate injectable suspension)', 'Q907160', 'Leuprolide acetate, United States Pharmacopeia (USP) Reference Standard', '6-D-Leucine-9-(N-ethyl-L-prolinamide)-1-9-luteinizing Hormone-releasing Factor (Pig)', '(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide', '(S)-N-ethyl-1-(((S)-5-oxopyrrolidine-2-carbonyl)-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl)pyrrolidine-2-carboxamide', '6-D-Leucine-9-(N-ethyl-L-prolinamide)-10-deglycinamide Luteinizing Hormone-Releasing Factor (Pig)', 'LH-RH Leuprolide', '74381-53-6', 'Leuprolide (Acetate)', 'Leuprolide acetate', 'Lupron', 'Carcinil', 'Enantone', 'Lucrin', 'Eligard', 'Leuplin', 'Viadur', 'Lupron Depot', 'TAP-144', 'Abbott-43818', 'Prostap', 'Leuprolide Monoacetate', 'Trenantone', 'Fensolvi', 'Lupaneta', 'TAP-144-SR', 'LUPRON DEPOT-PED', 'Lutrate depot', 'Leuporelin acetate', 'A-43818', 'CHEBI:63597', '37JNS02E7V', 'DTXSID7049009', 'Leuprolide acetate [USAN]', 'Leuprin', 'Procrin', 'Leuplin depot', 'Procren Depot', 'Uno-Enantone', 'Depo-Lupron', 'Lupron PED', 'LEUPRORELIN ACETATE [JAN]', 'Leuprolide acetate depot', 'Abbott 43818', 'LUPRON DEPOT-3', 'LUPRON DEPOT-4', 'UNII-37JNS02E7V', 'Enanton', 'Lutrate', 'Onectyl', 'MFCD00072080', 'Leuprolide acetate [USAN:USP]', 'Lupron Depot Ped', 'des-Gly10-[D-Leu6]-LH-RH ethylamide', 'NCGC00183364-01', 'SCHEMBL3174', 'MLS000028695', 'CHEMBL1200775', 'DTXCID2028935', 'LEUPROLIDE ACETATE [VANDF]', 'LEUPROLIDE MONOACETATE [MI]', 'LEUPROLIDE ACETATE [USP-RS]', 'LEUPRORELIN ACETATE [MART.]', 'Tox21_113507', 'BDBM50247891', 'LEUPRORELIN ACETATE [WHO-DD]', 's3718', 'AKOS015895632', 'AKOS030485977', 'CCG-270666', 'CS-1434', 'LEUPROLIDE ACETATE [ORANGE BOOK]', '5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tryosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide monoacetate (salt)', 'AC-28731', 'HY-13665', 'LEUPROLIDE ACETATE [USP MONOGRAPH]', 'SMR000058945', 'CAS-74381-53-6', 'L0249', '(Des-Gly10,D-Leu6,Pro-NHEt9)-LHRH acetate', 'Leuprolide Acetate (53714-56-0 free base)', 'A829746', 'A838107', 'Pyr-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHEt.HOAc', 'Q27104908', 'PGLU-HIS-TRP-SER-TYR-D-LEU-LEU-ARG-PRO-NHC2H5 ACETATE SALT', '5-OXO-L-PROLYL-L-HISTIDYL-L-TRYPTOPHYL-L-SERYL-L-TRYOSYL-D-LEUCYL-L-LEUCYL-L-ARGINYL-N-ETHYL-L-PROLINAMIDE ACETATE (SALT)', '5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tryosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide monoacetate', '5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide--acetic acid (1/1)', '88793-81-1', 'acetic acid; N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-i', 'acetic acid; N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-ind;Leuprolide acetate', 'L-Prolinamide, 5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-, acetate (1:1)', 'Leuprorelin (acetate)', 'Leuprorelin', 'Leuprolide (Acetate)', '74381-53-6']	1208.645462	-2.4930600000000176	missing	mcebio	pluskal_mce_1D3_B5_id
YVPXVXANRNDGTA-WDYNHAJCSA-N	YVPXVXANRNDGTA	COc1ccc2cc1Oc1ccc(cc1)CC1c3c(Oc4cc5c(cc4OC)CCN(C)C5C2)c2c(cc3CCN1C)OCO2	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(Oc4cc5c(cc4OC)CCN(C)[C@@H]5C2)c2c(cc3CCN1C)OCO2	CEPHARANTHINE	"['CEPHARANTHINE', '481-49-2', 'Cepharanthin', '(+)-Cepharanthine', 'O-Methylcepharanoline', 'Cepharantin', 'Cepharanthine [JAN]', ""6',12'-Dimethoxy-2,2'-dimethyl-6,7-(methylenebis(oxy))oxyacanthan"", 'NSC-623442', 'CHEBI:3546', 'DTXSID6045957', '7592YJ0J6T', 'NSC623442', 'Cepharanthine (JAN)', '(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene', ""Oxyacanthan, 6',12'-dimethoxy-2,2'-dimethyl-6,7-(methylenebis(oxy))-"", '22,33-Dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene', 'DTXCID4025957', 'CAS-481-49-2', 'CCRIS 6539', 'SR-01000779734', 'NSC 623442', 'BRN 0075231', 'UNII-7592YJ0J6T', 'Cepharanthin,(S)', 'NCGC00095194-01', 'Cepharanthine (TN)', 'Spectrum2_000832', 'Spectrum3_001963', '12-O-Methylcepharanoline', 'CEPHARANTHINE [MI]', 'UPCMLD-DP054', 'BSPBio_003563', '4-27-00-09061 (Beilstein Handbook Reference)', 'MLS000728518', 'SCHEMBL154545', 'SPECTRUM1505322', 'SPBio_000783', 'CEPHARANTHINE [WHO-DD]', 'CHEMBL449782', 'UPCMLD-DP054:001', 'KBio3_002909', 'Cepharanthine, >=95% (HPLC)', 'Cepharanthine, >=98% (HPLC)', 'HMS1922J12', 'HMS2232F21', 'Pharmakon1600-01505322', 'HY-N6972', 'Tox21_111483', 'BDBM50423643', 'CCG-40294', 'MFCD00210482', 'NSC758965', 's4238', 'AKOS004119865', 'Tox21_111483_1', 'NSC-758965', 'SDCCGMLS-0066893.P001', 'NCGC00161621-01', 'NCGC00161621-02', 'NCGC00161621-03', 'NCGC00161621-05', 'NCGC00161621-13', 'AC-15206', 'AS-17451', 'SMR000445632', 'SBI-0207049.P001', 'CS-0007138', 'M2968', 'C09391', 'D01035', 'AB00643356_08', 'AB00643356_09', 'A871948', 'Q-100524', 'SR-01000779734-3', 'SR-01000779734-4', 'BRD-K96194081-001-06-0', 'Q15410888', ""6',12'-Dimethoxy-2,2'-dimethyl-6,7-[methylenebis-(oxy)]oxyacanthan"", '(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2(16,19).1(3,10).1(21,25).0(4,8).0(14,39).0(31,35)]nonatriaconta-1(33),3,8,10(39),16,18,21(36),22,24,31,34,37-dodecaene', '(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2??,??.1?,??.1??,??.0?,?.0??,??.0??,??]nonatriaconta-1(33),3,8,10(39),16,18,21(36),22,24,31,34,37-dodecaene', 'ecaene (non-preferred name)', '(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2~16,19~.1~3,10~.1~21,25~.0~4,8~.0~14,39~.0~31,35~]nonatriaconta-1(33),3,8,10(39),16,18,21(36),22,24,31,34,37-dod', 'BBL030154', 'STK801907', 'CEPHARANTHINE', 'Cepharanthine', '481-49-2']"	606.272987	2.8463600000000016	missing	mcebio	pluskal_mce_1D3_B5_id
MJHHFDJNRRCUOB-UHFFFAOYSA-N	MJHHFDJNRRCUOB	COc1c(Nc2ccc(CN(C)C)cc2)ccc(-c2c3OCCOc3ccc2)n1	COc1c(Nc2ccc(CN(C)C)cc2)ccc(-c2c3OCCOc3ccc2)n1	RAS inhibitor Abd-7	['RAS inhibitor Abd-7', '2351843-48-4', 'CHEMBL4456044', '6-(2,3-Dihydro-1,4-benzodioxin-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]-2-methoxypyridin-3-amine', '6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine', 'SCHEMBL21207075', 'BDBM50520327', 'AKOS040755387', 'MS-26534', 'HY-122862', 'CS-0090089', 'G17586', '6-(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)-N-(4-((dimethylamino)methyl)phenyl)-2-methoxypyridin-3-amine', 'D1W', 'RAS inhibitor Abd-7', 'RAS inhibitor Abd-7', '2351843-48-4']	391.189592	1.7504199999999994	positive	mcebio	pluskal_mce_1D3_B5_id
GNOXPYACARZYMW-UHFFFAOYSA-N	GNOXPYACARZYMW	COc1c(N2CCN(C)CC2)cc(NC(=O)c2cc(C)c(-c3ccncc3)cc2)cc1	COc1c(N2CCN(C)CC2)cc(NC(=O)c2cc(C)c(-c3ccncc3)cc2)cc1	GR 125743	['GR 125743', '148547-33-5', 'GR 125,743', 'GR125743', 'GR-125743', 'N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-pyridin-4-ylbenzamide', 'N-(4-METHOXY-3-(4-METHYLPIPERAZIN-1-YL)PHENYL)-3-METHYL-4-(PYRIDIN-4-YL)BENZAMIDE', 'N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(pyridin-4-yl)benzamide', 'GTPL69', 'SCHEMBL7724517', 'CHEMBL1908856', 'PDSP1_001398', 'PDSP2_001382', 'AKOS040759510', 'F3R24463B3', 'MS-27252', 'HY-121392', 'CS-0081850', 'GR-125743?', 'G12878', 'L008366', 'Q27077839', 'Benzamide, N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]-3-methyl-4-(4-pyridinyl)-', 'N-[4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl]-3-methyl-4-(4-pyridinyl)benzamide', 'N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-pyridyl)-benzamide', 'GR 125743', 'GR 125743', '148547-33-5']	416.221226	2.3566499999999992	negative	mcebio	pluskal_mce_1D3_B5_id
UZQVYLOFLQICCT-UHFFFAOYSA-N	UZQVYLOFLQICCT	C=CC1CN=C(S)O1	C=CC1CN=C(S)O1	13190-34-6	['13190-34-6', 'DL-Goitrin', 'Goitrin', '2-Oxazolidinethione, 5-ethenyl-', '5-Vinyloxazolidine-2-thione', '5-Ethenyl-2-oxazolidinethione', '5-ethenyl-1,3-oxazolidine-2-thione', '5-vinyl-2-thiooxazolidone', '5-Vinyl-2-oxazolidinethione', '5-vinylthiooxazolidone', '(+/-)-goitrin', '5-vinyloxazolidinethione', '5-vinyl-2-thiooxazolidinone', 'O8KVD7J2P5', '5-vinyl-2-oxazolidine-2-thione', '2-OXAZOLIDINETHIONE, 5-ETHENYL-, (5S)-', '( -)-Goitrin', '(+-)-Goitrin', 'EINECS 236-145-3', 'UNII-O8KVD7J2P5', '(plusmn)-goitrin', '2-Oxazolidinethione, 5-vinyl-, DL-', '( R, S )-Goitrin', 'GOITRIN, DL-', '5-Vinyloxazolidone-2-thione', '5-vinyl-oxazolidine-2-thione', 'SCHEMBL340219', 'CHEMBL508652', 'GOITRIN, (+/-)-', 'GTPL12495', 'DTXSID10274235', 'CHEBI:183227', 'HY-N5056', '5-vinyl-4,5-dihydrooxazol-2-thiol', 'MFCD00015467', 's3251', 'AKOS025402176', '2-OXAZOLIDINETHIONE, 5-VINYL-', '5-Vinyl-1,3-oxazolidine-2-thione #', 'AC-6038', '13997-13-2', 'LS-13042', 'CS-0032210', 'FT-0625466', 'FT-0686602', '5-ethenyl-4,5-dihydro-1,3-oxazole-2-thiol', 'J-006081', 'Q5577929', '13190-34-6', 'DL-Goitrin', '13190-34-6']	129.024835	0.857	missing	mcebio	pluskal_mce_1D3_B5_id
YTVGSCZIHGRVAV-IYAQLQCNSA-N	YTVGSCZIHGRVAV	CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O	CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O	Ganoderic Acid D	['Ganoderic Acid D', '108340-60-9', 'Ganodernic acid D', 'GanodericacidD', '(6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid', 'SCHEMBL3676373', 'CHEMBL2205002', 'CHEBI:200379', 'HY-N1511', 'BDBM50021402', 'AKOS032946021', 'MS-29559', '1ST168153', 'CS-0017054', 'Ganoderic Acid D', 'Ganoderic acid D', '108340-60-9']	514.293054	4.339700000000004	negative	mcebio	pluskal_mce_1D3_B5_id
LGEQQWMQCRIYKG-DOFZRALJSA-N	LGEQQWMQCRIYKG	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO	Anandamide	['Anandamide', 'Arachidonylethanolamide', '94421-68-8', 'Arachidonoyl ethanolamide', 'N-Arachidonoylethanolamine', 'N-arachidonoyl ethanolamine', 'arachidonoylethanolamide', 'AEA', '(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide', 'Anandamide (20.4, n-6)', 'N-Arachidonoyl-2-hydroxyethylamide', 'Arachidonoyl-EA', 'N-(2-Hydroxyethyl)anachidonamide', '5,8,11,14-Eicosatetraenoylethanolamide', 'Anandamide(20:4, n-6)', 'Anandamide (20:4, n-6)', 'Arachidonic acid N-(hydroxyethyl)amide', 'N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine', 'UR5G69TJKH', 'AEA-D8', '5,8,11,14-Eicosatetraenamide, N-(2-hydroxyethyl)-, (5Z,8Z,11Z,14Z)-', 'CHEMBL15848', 'CHEBI:2700', '5,8,11,14-Eicosatetraenamide, N-(2-hydroxyethyl)-, (all-Z)-', '[3H]Anandamide', '924894-98-4', '(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide', 'N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide', 'Arachidonoylethanolamide (AEA)', 'UNII-UR5G69TJKH', 'AnNH', '[14C]Anandamide', 'Arachidonyl ethanolamide', 'N-(2-Hydroxyethyl)-5,8,11,14-eicosatetraenamide (all-Z)-', 'ANANDAMIDE [MI]', 'SCHEMBL43143', 'BSPBio_001533', 'N-arachidonoylaminoethan-2-ol', 'BML2-B09', 'GTPL2364', 'BDBM22988', 'DTXSID301017453', 'HMS1361M15', 'HMS1791M15', 'HMS1989M15', 'HMS3402M15', 'HMS3649B09', 'Anandamide (1mg/ml in Acetonitrile)', 'LMFA08040001', 'MFCD00153766', 'NAE(20:4)', 'AKOS015951333', 'CCG-208077', 'IDI1_034003', 'SMP2_000328', 'NCGC00161195-03', 'NCGC00161195-04', 'NCGC00161195-05', 'NCGC00161195-06', 'NCGC00161195-07', 'BA166586', 'DB-223209', 'L000111', 'Q410228', 'SR-01000946635', 'SR-01000946635-1', 'BRD-K42352790-001-03-8', '(all-Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide', 'N-(2-hydroxyethyl)-5,8,11,14-Eicosatetraenamide (all-Z)', '(5Z,8Z,11Z,14Z)- N-(2-Hydroxyethyl)- 5,8,11,14-eicosatetraenamide', 'E7Y', 'N-(2-Hydroxyethyl)-5Z,8Z,11Z,14Z-eicosatetraenamide', 'Anandamide (in Tocrisolvetrade mark 100)', 'Anandamide', 'Anandamide', '94421-68-8']	347.282429	5.240600000000005	missing	mcebio	pluskal_mce_1D3_B5_id
JZUTXVTYJDCMDU-MOPGFXCFSA-N	JZUTXVTYJDCMDU	COc1c(OC)c2c(cc1)C(C1c3cc4c(cc3CCN1C)OCO4)OC2=O	COc1c(OC)c2c(cc1)[C@@H]([C@H]1c3cc4c(cc3CCN1C)OCO4)OC2=O	HYDRASTINE	['HYDRASTINE', '118-08-1', 'beta-Hydrastine', '(-)-beta-Hydrastine', 'l-Hydrastine', '(-)-|A-Hydrastine', 'HYDRASTINE (1R, 9S)', '(1R,9S)-beta-Hydrastine', 'EINECS 204-233-0', 'NSC-757430', 'BRN 0098575', 'DTXSID9025409', 'CHEBI:69919', 'UNII-8890V3217X', '(-)-Hydrastine', 'DTXCID905409', '(+/-)-beta-Hydrastine', '8890V3217X', '4-27-00-06833 (Beilstein Handbook Reference)', 'Phthalide, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-', 'NSC 757430', '6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinoline-5-yl)-1(3H)-isobenzo furan', '60594-55-0', '(1R,9S)-(-)-beta-Hydrastine', 'HYDRASTINE (USP-RS)', 'HYDRASTINE [USP-RS]', '(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one', 'Hydrastine [USP]', 'PHTHALIDE (S)-6,7-DIMETHOXY-3-(R)-(5,6,7,8-TETRAHYDRO-6-METHYL-1,3-DIOXOLO(4,5-G)ISOQUINOLIN-5-YL)-', 'Hydrastin', 'NSC646664', '(S)-6,7-DIMETHOXY-3-(R)-(6-METHYL-5,6,7,8-TETRAHYDRO-(1,3)DIOXOLO(4,5-G)ISOQUINOLIN-5-YL)ISOBENZOFURAN-1(3H)-ONE', '(S)-6,7-Dimethoxy-3-(R)-(6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one', '(-)-B-Hydrastine', 'HYDRASTINE [MI]', 'Prestwick0_000581', 'Prestwick1_000581', 'Prestwick2_000581', 'Prestwick3_000581', '(+/-)-|A-Hydrastine', '(-)-.BETA.-Hydrastine', 'HYDRASTINE [WHO-DD]', '(+)-B-HYDRASTINEHCL', 'BSPBio_000422', 'HYDRASTINE (1R 9S)', 'SCHEMBL337253', 'SPBio_002641', 'BPBio1_000466', 'CHEMBL1256919', 'JZUTXVTYJDCMDU-MOPGFXCFSA-N', 'HMS2092I18', 'Pharmakon1600-01500687', 'HY-B0927', 'TNP00262', 'Tox21_200686', '(1R,9S)-(-)- beta -Hydrastine', '(1R,9S)-(-)-.beta.-Hydrastine', 'BDBM50027777', 'NSC757430', 'AKOS024282347', 'CCG-208523', 'CS-4396', 'NCGC00017326-01', 'NCGC00258240-01', '3-((5R)-6-methyl(5,6,7,8-tetrahydro-2H-1,3-dioxoleno[4,5-g]isoquinolin-5-yl))( 3S)-6,7-dimethoxy-3-hydroisobenzofuran-1-one', 'CAS-118-08-1', 'NCI60_003057', 'SBI-0206699.P002', '1ST157723', 'HYDRASTINE (CONSTITUENT OF GOLDENSEAL)', 'HYDRASTINE (CONSTITUENT OF GOLDENSEAL) [DSC]', 'J-003701', 'BRD-K02715688-001-01-3', 'BRD-K02715688-003-03-5', 'Hydrastine, United States Pharmacopeia (USP) Reference Standard', '(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one', '(S)-6,7-dimethoxy-3-((R)-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one', '6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3S)-', 'Beta-(-)-Hydrastine', '(1R,9S)-b-Hydrastine', '(1R,9S)-b-Hydrastine(-)-b-Hydrastine', '(-)-β-Hydrastine; (1R,9S)-β-Hydrastine', 'HYDRASTINE', 'Hydrastine', '118-08-1']	383.136887	0.8047200000000001	positive	mcebio	pluskal_mce_1D3_B6_id
XKFPYPQQHFEXRZ-UHFFFAOYSA-N	XKFPYPQQHFEXRZ	Cc1cc(C(=O)NNCc2ccccc2)no1	Cc1cc(C(=O)NNCc2ccccc2)no1	isocarboxazid	"['isocarboxazid', '59-63-2', 'Marplan', 'Isocarboxazide', 'Enerzer', 'Isocarbonazid', 'Benazide', ""N'-Benzyl-5-methylisoxazole-3-carbohydrazide"", 'Isocarbossazide', 'Isocarboxyzid', 'Marplon', 'Isocarbossazide [DCIT]', 'Isocarboxazida', 'Isocarboxazidum', 'Maraplan', 'Ro 5-0831', ""N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide"", 'Isocarboxazide [INN-French]', 'Isocarboxazidum [INN-Latin]', 'Isocarboxazida [INN-Spanish]', 'Ro 5-0831/1', 'BMIH', '5-Methyl-3-isoxazolecarboxylic acid 2-benzylhydrazide', '3-Isoxazolecarboxylic acid, 5-methyl-, 2-(phenylmethyl)hydrazide', ""N'-Benzyl N-methyl-5-isoxazolecarboxylhydrazide-3"", 'CCRIS 9178', 'NSC 169893', 'EINECS 200-438-4', 'NSC-169893', 'BRN 0201295', 'Isocarboxazid (INN)', 'DTXSID4023171', '1-Benzyl-2-(5-methyl-3-isoxazolyl-carbonyl)hydrazine', 'UNII-34237V843T', '3-Isoxazolecarboxylic acid, 5-methyl-, 2-benzylhydrazide', '1-Benzyl-2-(5-methyl-3-isoxazolylcarbonyl)hydrazine', '59-63-2 (free base)', 'MLS003106729', 'RO-5-0831', 'DTXCID003171', 'Isocarboxazid [USP:INN:BAN]', '34237V843T', '4-27-00-03999 (Beilstein Handbook Reference)', 'NSC169893', 'CAS-59-63-2', 'NCGC00016267-01', 'ISOCARBOXAZID [INN]', 'Isocarboxazide (INN-French)', 'Isocarboxazidum (INN-Latin)', 'Isocarboxazida (INN-Spanish)', 'ISOCARBOXAZID (MART.)', 'ISOCARBOXAZID [MART.]', 'ISOCARBOXAZID (USP-RS)', 'ISOCARBOXAZID [USP-RS]', 'Isocarboxazid (USP:INN:BAN)', 'SMR001233334', 'Marplan (TN)', 'SR-01000841192', 'Isocarboxacid', 'Isocarboxazid (ICD)', 'Prestwick0_000795', 'Prestwick1_000795', 'Prestwick2_000795', 'Prestwick3_000795', 'ISOCARBOXAZID [MI]', 'SCHEMBL49562', 'BSPBio_000930', 'MLS002154005', 'ISOCARBOXAZID(200MG)', ""5-methyl-N'-(phenylmethyl)isoxazole-3-carbohydrazide"", 'SPBio_002869', 'ISOCARBOXAZID [WHO-DD]', 'BPBio1_001024', 'GTPL7204', 'CHEMBL1201168', 'WLN: T5NOJ C1 EVMM1R', 'CHEBI:93635', 'ISOCARBOXAZID (200 MG)', 'N06AF01', 'XKFPYPQQHFEXRZ-UHFFFAOYSA-N', 'BDBM163692', 'HMS1570O12', 'HMS2097O12', 'HMS2230E11', 'HMS3369G18', 'HMS3714O12', 'HMS3887K05', 'ISOCARBOXAZID [ORANGE BOOK]', 'Tox21_110336', 'AKOS016003091', 'CCG-220795', 'DB01247', 'NCGC00016267-02', 'NCGC00016267-03', 'NCGC00016267-06', 'AC-24841', 'HY-13929', 'MS-23317', 'Isocarboxazid (1.0 mg/mL in Acetonitrile)', 'AB00513923', 'CS-0008613', 'FT-0670438', 'NS00007049', '3-Isoxazolecarboxylic acid, 2-benzylhydrazide', 'D02580', ""N'-Benzyl-5-methyl-3-isoxazolecarbohydrazide #"", 'A914188', 'EN300-12578055', 'Q409595', 'SR-01000841192-2', 'SR-01000841192-3', '3-Isoxazolecarboxylic acid, 2-(phenylmethyl)hydrazide', ""5-methyl-N'-(phenylmethyl)-3-isoxazolecarbohydrazide"", 'BRD-K93332168-001-03-2', 'Z2044793215', 'Isocarboxazid 5-methyl-3-isoxazole-carboxylic acid 2-benzylhydrazide, AldrichCPR', 'isocarboxazid', 'Isocarboxazid', '59-63-2']"	231.100777	1.2534900000000002	positive	mcebio	pluskal_mce_1D3_B6_id
RYEFFICCPKWYML-QCGISDTRSA-N	RYEFFICCPKWYML	CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C	CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C	picrotin	['picrotin', '21416-53-5', 'DSSTox_CID_25605', 'DSSTox_RID_80998', 'DSSTox_GSID_45605', 'CHEBI:8205', 'CHEMBL478523', 'U06Z6QD7N2', 'CAS-124-87-8', '3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR-(1a alpha,2a beta,3beta,6beta,6a beta,8aS*,8b beta,9S*))-', '(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione', 'Pikrotin', 'NSC-129536', 'NCGC00017246-02', 'Picrotin (VAN)', '3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-', 'Spectrum_000413', 'ST057242', 'PICROTIN [MI]', 'Spectrum2_000279', 'Spectrum3_000073', 'Spectrum4_001781', 'Spectrum5_000421', 'UNII-U06Z6QD7N2', 'BSPBio_001885', 'KBioGR_002323', 'KBioSS_000893', 'SPECTRUM100346', 'DivK1c_000756', 'SPBio_000158', 'GTPL4286', 'SCHEMBL1688919', 'HMS502F18', 'KBio1_000756', 'KBio2_000893', 'KBio2_003461', 'KBio2_006029', 'KBio3_001105', 'DTXSID80274161', 'NINDS_000756', 'HMS1922N10', 'Tox21_110806', 'Tox21_111261', 'BDBM50269961', 'CCG-39837', 'MFCD00868514', 'AKOS024282616', 'NSC 129536', 'Picrotin (from Anamirta cocculus seed)', 'SDCCGMLS-0066351.P001', 'BRN 5302552', 'IDI1_000756', 'SMP1_000239', 'NCGC00017246-10', 'NCGC00142523-02', 'NCGC00142523-04', '(5S,8S,12S,14S,1R,3R,9R,13R)-1-hydroxy-14-(1-hydroxy-isopropyl)-13-methyl-4,7, 10-trioxapentacyclo[6.4.1.1<9,12>.0<3,5>.0<5,13>]tetradecane-6,11-dione', 'MS-24507', 'AI3-41570', 'NS00096985', 'C09528', 'G12776', 'Q-100267', 'Q27088386', '(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1(9,12).0(3,5).0(5,13)]tetradecane-6,11-dione', '1-Hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione', 'picrotin', 'Picrotin', '21416-53-5']	310.105253	-0.8672	negative	mcebio	pluskal_mce_1D3_B6_id
GPLOTACQBREROW-WQLSNUALSA-N	GPLOTACQBREROW	O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2c(O)c(=O)cc(C3Oc4cc(O)cc(O)c4CC3O)cc12)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c2c(O)c(=O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc12)c1cc(O)c(O)c(O)c1	CHEMBL423795	"['CHEMBL423795', 'DTXSID30951233', 'HY-N0244', 'MFCD03427514', 'AC-34092', 'AS-82712', 'CS-0008275', 'Benzoic acid, 3,4,5-trihydroxy-, 2-(8-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-(2alpha(2R*,3R*),3alpha))-', '5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate', '28543-07-9', ""Theaflavin-3'-gallate"", 'CHEMBL423795', ""Theaflavin-3'-gallate"", '28543-07-9']"	716.137735	-2.1561000000000003	missing	mcebio	pluskal_mce_1D3_B6_id
GWLSXEHHNOBFOI-UHFFFAOYSA-N	GWLSXEHHNOBFOI	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1C1CCCC1	BSJ-04-132	['BSJ-04-132', '2349356-39-2', '7-Cyclopentyl-2-[[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl]oxy]acetamido]butyl]piperazin-1-yl]pyridin-2-yl]amino]-N,N-dimethyl-7H-pyrrolo[2,3d]pyrimidine-6-carboxamide', 'SCHEMBL23974495', 'GTPL10531', 'MS-31521', 'HY-136252', 'CS-0121012', 'G17656', 'EN300-33448895', '7-cyclopentyl-2-[(5-{4-[4-(2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}acetamido)butyl]piperazin-1-yl}pyridin-2-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7-cyclopentyl-2-[[5-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]piperazin-1-yl]pyridin-2-yl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide', 'BSJ-04-132', 'BSJ-04-132', '2349356-39-2']	819.381643	0.6886100000000075	negative	mcebio	pluskal_mce_1D3_B6_id
CFCUWKMKBJTWLW-BKHRDMLASA-N	CFCUWKMKBJTWLW	COC(C(=O)C(O)C(C)O)C1Cc2c(C(=O)C1OC1CC(OC3CC(OC4CC(C)(O)C(O)C(C)O4)C(O)C(C)O3)C(O)C(C)O1)c(O)c1c(O)c(C)c(OC3CC(OC4CC(O)C(O)C(C)O4)C(O)C(C)O3)cc1c2	CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2c(C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)c(O)c1c(O)c(C)c(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)cc1c2	plicamycin	['plicamycin', 'MITHRAMYCIN', 'Mithracin', 'mithramycin a', 'Aureolic acid', '18378-89-7', 'Mithramycinum', 'Mithramycine', 'Plicamycine', 'Plicamycinum', 'Mitramycin', 'Aurelic acid', 'CHEBI:31856', 'Antibiotic LA 7017', 'CHEMBL257619', 'NIJ123W41V', 'Mitramycine', 'Mitramycinum', 'Aurlelic acid', 'A-2371', '97666-60-9', 'Plicamycine [French]', 'Plicamycinum [Latin]', 'Plicamicina [Spanish]', 'Mitramicina', 'Plicamicina', 'PA-144', 'Plicamycine [INN-French]', 'Plicamycinum [INN-Latin]', 'Mithramycine [INN-French]', 'Mithramycinum [INN-Latin]', 'Mitramicina [INN-Spanish]', 'Plicamicina [INN-Spanish]', 'CCRIS 5629', 'HSDB 3238', 'SR-05000002335', 'NSC 24559', 'PA 144', 'UNII-NIJ123W41V', 'NSC-24559', 'Mithracin (TN)', 'Plicamycin [USAN:USP:INN:BAN]', 'MITHRAMYCINA', 'PLICAMYCIN [MI]', 'PLICAMYCIN [INN]', 'Plicamycin (USAN/INN)', 'PLICAMYCIN [HSDB]', 'PLICAMYCIN [USAN]', 'PLICAMYCIN [VANDF]', 'PLICAMYCIN [MART.]', 'SCHEMBL4517', 'PLICAMYCIN [WHO-DD]', 'GTPL8394', 'PLICAMYCIN [ORANGE BOOK]', 'PLICAMYCIN [USP IMPURITY]', 'HY-A0122', 'BDBM50547623', 'DB06810', 'CS-0014261', 'D00468', 'SR-05000002335-2', 'SR-05000002335-3', '(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose', 'D-threo-2-Pentulose, 5-deoxy-1-C-((2S,3S)-7-((2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl)oxy)-3-((O-2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1.fwdarw.3)-O-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-', 'MFCD00135618', 'Mithramycin, Aureolic acid, Plicamycin', 'plicamycin', 'Plicamycin', '18378-89-7']	1084.472653	-2.2290599999999783	missing	mcebio	pluskal_mce_1D3_B6_id
JERGUCIJOXJXHF-TVWVXWENSA-N	JERGUCIJOXJXHF	CC(=O)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	17alpha-Hydroxypregnenolone	['17alpha-Hydroxypregnenolone', '17-Hydroxypregnenolone', '387-79-1', '17a-Hydroxypregnenolone', '17-OH-pregnenolone', '17-alpha-Hydroxypregnenolone', '17-Hydroxy-delta5-pregnenolone', '5-Pregnen-3beta,17alpha-diol-20-one', 'NSC 63853', 'Pregn-5-en-20-one, 3,17-dihydroxy-, (3b)-', '3-beta,17-Dihydroxypregn-5-en-20-one', 'Pregn-5-en-20-one, 3-beta,17-dihydroxy-', '3-beta,17-alpha-Dihydroxypregn-5-en-20-one', '(3-beta)-3,17-Dihydroxypregn-5-en-20-one', 'CHEMBL408706', 'Pregn-5-en-20-one, 3beta,17-dihydroxy-', 'CHEBI:28750', '17-Hydroxy-.DELTA.5-pregnenolone', '3b,17-Dihydroxy-5-pregnen-20-one', 'Pregn-5-en-20-one, 3,17-dihydroxy-, (3-beta)-', '77ME40334S', '3beta,17alpha-dihydroxypregn-5-en-20-one', '5-Pregnen-3.beta.,17.alpha.-diol-20-one', 'Pregn-5-en-20-one, 3.beta.,17-dihydroxy-', '3.beta.,17.alpha.-Dihydroxypregn-5-en-20-one', '17.alpha.-Hydroxypregnenolone', '(3alpha,8alpha)-3,17-Dihydroxypregn-5-En-20-One', 'Pregn-5-en-20-one, 3,17-dihydroxy-, (3.beta.)-', '17alpha Hydroxypregnenolone', '19454-90-1', '17-hydroxy pregnenolone', 'EINECS 206-862-6', 'NSC-63853', '5-Pregnene-3beta,17alpha-diol-20-one', '1887-95-2', '17OH-Pregnenolone', 'Pregn-5-en-20-one, 3,17-dihydroxy-, (3beta)-', '17alpha-pregnenolone', '17OH-Pregn', '17a-Hydroxypregnolone', '17-Hydroxy-D5-pregnenolone', 'BIDD:PXR0049', 'MLS000069534', 'SCHEMBL735471', 'GTPL5103', 'Pregnenolone, 17alpha-hydroxy-', 'UNII-77ME40334S', 'DTXSID20894988', 'HMS2233L16', '5-Pregnen-3b,17a-diol-20-one', 'BDBM50423508', 'CMC_13421', 'LMST02030089', '3b,17a-Dihydroxypregn-5-en-20-one', '3b,17-dihydroxy-Pregn-5-en-20-one', '3beta,17-dihydroxypregn-5-en-20-one', '1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone', 'MS-25014', 'PD047827', 'SMR000058627', '3-.beta.,17-Dihydroxypregn-5-en-20-one', '3beta,17alpha-Dihydroxy-5-pregnen-20-one', 'HY-113263', '(3beta)-3,17-dihydroxypregn-5-en-20-one', 'CS-0059458', 'NS00014777', 'G60891', '3.BETA.,17-DIHYDROXY-5-PREGNEN-20-ONE', 'Q35666789', '3,17-Dihydroxypregn-5-en-20-one, (3.beta.,17.alpha.)-', 'BCE1E1D2-B635-478A-8735-7A07B4F78342', '1-((3S,8R,10R,13S,17R)-3,17-Dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-ethanone', '1-((3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone', '1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one', '85179-30-2', 'LZZ', '17alpha-Hydroxypregnenolone', '17a-Hydroxypregnenolone', '387-79-1']	332.235145	3.630200000000003	missing	mcebio	pluskal_mce_1D3_B6_id
XWFCFMXQTBGXQW-GOSISDBHSA-N	XWFCFMXQTBGXQW	O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5CC(CO)OC5=O)cc4)CC3)c(F)cc2c1=O	O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O	Cadazolid	['Cadazolid', '1025097-10-2', 'ACT-179811', '2OEA2UN10Y', '1-cyclopropyl-6-fluoro-7-[4-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]-4-hydroxypiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid', '1-Cyclopropyl-6-fluoro-7-(4-((2-fluoro-4-((R)-5-hydroxymethyl-2-oxooxazolidin-3-yl)phenoxy)methyl)-4-hydroxypiperidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Cadazolid [INN]', 'Cadazolid [USAN:INN]', 'UNII-2OEA2UN10Y', 'Cadazolid (USAN/INN)', 'CADAZOLID [USAN]', 'CADAZOLID [WHO-DD]', 'SCHEMBL541618', 'Cadazolid (ACT-179811)', 'CHEMBL3707376', 'GTPL10767', 'DTXSID10145234', '1-Cyclopropyl-6-fluoro-7-[4-[2-fluoro-4-[5(R )-(hydroxymethyl)-2-oxooxazolidin-3-yl]phenoxymethyl]-4-hydroxypiperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;1-Cyclopropyl-6-fluoro-7-[4-[2-fluoro-4-[5(R )-(hydroxymethyl)-2-oxooxazolidin-3-yl]phenoxymethyl]-4-hydroxypiperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'BCP20623', 'EX-A1438', 'ACT179811', 'AKOS040757860', 'CS-6972', 'DB11847', 'AC-35473', 'MS-30472', 'HY-100436', 'NS00072538', 'D11207', 'G16025', 'A900061', 'Q15408418', '(R)-1-cyclopropyl-6-fluoro-7-(4-((2-fluoro-4-(5-(hydroxymethyl)-2-oxooxazolidin-3-yl)phenoxy)methyl)-4-hydroxypiperidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '3-QUINOLINECARBOXYLIC ACID, 1-CYCLOPROPYL-6-FLUORO-7-(4-((2-FLUORO-4-((5R)-5-(HYDROXYMETHYL)-2-OXO-3-OXAZOLIDINYL)PHENOXY)METHYL)-4-HYDROXY-1-PIPERIDINYL)-1,4-DIHYDRO-4-OXO-', 'JJH', 'J3.437.086I', 'Cadazolid', 'Cadazolid', '1025097-10-2']	585.192271	2.2337299999999995	both	mcebio	pluskal_mce_1D3_B6_id
VSZGPKBBMSAYNT-RRFJBIMHSA-N	VSZGPKBBMSAYNT	CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1	CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	oseltamivir	['oseltamivir', '196618-13-0', 'Tamvir', 'Tamiflu-Free', 'GS-4104', '(-)-oseltamivir', 'oseltamivirum', 'GS 4104', 'GS4104', 'HSDB 7433', 'Agucort', 'Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate', 'Ro-640796', 'Ro-64-0796', '(3R,4R,5S)-Ethyl 4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate', 'Oseltamivir (INN)', 'Ro 640796', 'UNII-20O93L6F9H', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate', 'CHEBI:7798', 'GS-4071 ETHYL ESTER', 'GOP-A-Flu', '20O93L6F9H', 'RO64-0796', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-', 'DTXSID9044291', 'ebilfumin', 'RO640796', 'Oseltamivir 100 microg/mL in Acetonitrile', 'OSELTAMIVIR [INN]', 'Oseltamivir [INN:BAN]', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-cyclohexene-1-carboxylate', 'ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate', 'Agucort (TN)', 'Tamiflu (*Phosphate salt 1:1*)', 'SR-05000001499', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)-', 'oseltamivir-phosphate', 'OSELTAMIVIR [MI]', 'GS 4104;GOP-A-Flu;GS-4104;Tamiflu-Free;Tamvir', 'OSELTAMIVIR [HSDB]', 'OSELTAMIVIR [VANDF]', 'CHEMBL1229', 'SCHEMBL32035', 'OSELTAMIVIR [WHO-DD]', 'BIDD:GT0426', 'OSELTAMIVIR [EMA EPAR]', 'BDBM5025', 'DTXCID7024291', 'GTPL11427', 'J05AH02', 'VSZGPKBBMSAYNT-RRFJBIMHSA-N', 'HMS2090C11', 'EX-A3415', 'AKOS015843442', 'AKOS015960501', 'CS-0552', 'DB00198', 'DT-0013', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylate', 'Ethyl (5S,3R,4R)-4-(acetylamino)-5-amino-3-(ethylpropoxy)cyclohex-1-enecarboxylate', 'NCGC00095191-06', 'NCGC00095191-12', 'NCGC00095191-16', 'NCGC00178698-01', 'NCGC00178698-02', 'NCGC00178698-04', 'HY-13317', 'NS00000301', 'O0591', 'C08092', 'D08306', 'E84533', 'AB00173476-02', 'AB00173476_04', 'Q211509', 'SR-05000001499-1', 'BRD-K76011241-045-01-5', 'Ethyl (3R, 4R, 5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate', 'ethyl (3r,4r,5s)-4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate', 'rel-Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate', '(3r,4r,5s)-4-acetylamino-5-amino-3(1-ethylpropoxy) -1-cyclohexene-1-carboxylic acid ethyl ester', '(3R,4R,5S)-4-acetylamino-5-amino-3-(1-ethyl-propoxy)-cyclohex-1-enecarboxylic acid ethyl ester', '(3R,4R,5S)-4-acetylamino-5-amino-3-(1-ethyl-propoxy)cyclohex-1-enecarboxylic acid ethyl ester', '182367-47-1', '204255-11-8', 'Oseltamivir (phosphate)', 'Oseltamivir phosphate', 'Tamiflu', 'Oseltamir Phosphate', 'Aseltamivir phosphate', 'Ro 64-0796/002', 'Oseltamivir (as phosphate)', '4A3O49NGEZ', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate', 'CHEBI:7799', 'Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)', '(3R,4R,5S)-ethyl 4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate phosphate', '(3R-(3alpha,4beta,5alpha))-Ethyl 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)', 'Ro-64-0796-002', 'Ro-64-0796/002', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)-, phosphate (1:1)', 'phosphoric acid ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid', 'Oseltamivir Phosphate [USAN]', 'UNII-4A3O49NGEZ', 'MFCD08059548', 'Ebilfumin (TN)', 'Oseltamivir phosphate [USAN:USP]', 'Tamiflu (TN)', 'Oseltamiviri phosphas', 'GS 4104 phosphate', 'SCHEMBL8730', '(3R-(3alpha,4beta,5alpha)-Ethyl 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)', 'MLS006011559', 'AMY583', 'CHEMBL1200340', 'DTXSID0044230', 'C16H31N2O8P', 'Oseltamivir phosphate (JAN/USP)', 'BCPP000138', 'OSELTAMIVIR PHOSPHATE [MI]', 'OSELTAMIVIR PHOSPHATE [JAN]', 'ACT03369', 'HB7776', 'OSELTAMIVIR PHOSPHATE [VANDF]', 's2597', 'OSELTAMIVIR PHOSPHATE [MART.]', 'AKOS015896056', 'OSELTAMIVIR PHOSPHATE [USP-RS]', 'OSELTAMIVIR PHOSPHATE [WHO-DD]', 'OSELTAMIVIR PHOSPHATE [WHO-IP]', 'BCP9001033', 'CCG-230250', 'CS-0871', 'KS-1184', 'NSC 758897', 'Oseltamivir phosphate, >=98% (HPLC)', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha)-, phosphate (1:1)', 'AC-25911', 'BO164181', 'Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate, phosphate (1:1)', 'HY-17016', 'SMR004703323', 'OSELTAMIVIR PHOSPHATE [ORANGE BOOK]', 'OSELTAMIVIR PHOSPHATE [EP MONOGRAPH]', 'OSELTAMIVIR PHOSPHATE [USP IMPURITY]', 'A4307', 'OSELTAMIVIR PHOSPHATE [USP MONOGRAPH]', 'OSELTAMIVIRI PHOSPHAS [WHO-IP LATIN]', 'GS-4104/002', 'C08093', 'D00900', 'EN300-122356', 'SR-05000001960', 'J-013302', 'J-523838', 'SR-05000001499-2', 'SR-05000001960-1', 'Q27107588', 'Z1541759495', 'BENZOFURAN-3-YL-(3-BOC-AMINO-AZETIDIN-1-YL)-ACETICACID', 'Oseltamivir phosphate, United States Pharmacopeia (USP) Reference Standard', 'Oseltamivir phosphate (impurity B free), European Pharmacopoeia (EP) Reference Standard', 'Oseltamivir Phosphate, Pharmaceutical Secondary Standard; Certified Reference Material', '(3R,4R,5S)-4-(Acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic Acid Ethyl Ester Phosphate', '(3R,4R,5S)-4-acetylamino-5-amino-3-(1-ethyl-propoxy)-cyclohex-1-enecarboxylic acid ethyl ester phosphate', '(3R,4R,5S)-4-acetylamino-5-amino-3-(1-ethyl-propoxy)-cyclohex-1-enecarboxylic acid ethyl ester phosphoric acid salt', '(3R,5S)-ethyl 4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate phosphate;Osteltamivir phosphate', '(3R-(3.ALPHA.,4.BETA.,5.ALPHA.))-ETHYL 4-(ACETYLAMINO)-5-AMINO-3-(1-ETHYLPROPOXY)-1-CYCLOHEXENE-1-CARBOXYLATE PHOSPHATE (1:1)', 'ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate; phosphoric acid', 'ETHYL-(3R,4R,5S)-4-ACETAMIDO-5-AMINO-3-(1-ETHYLPROPOXY)-1-CYCLOHEXENE-1-CARBOXYLATE PHOSPHATE', 'oseltamivir', 'Oseltamivir (phosphate)', '204255-11-8']	312.204907	1.2853999999999997	positive	mcebio	pluskal_mce_1D3_B6_id
JTWOMNBEOCYFNV-NFFDBFGFSA-N	JTWOMNBEOCYFNV	CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	azlocillin	['azlocillin', '37091-66-0', 'Azlocilina', 'Azlocilline', 'Azlocillinum', 'Azlin', 'Azlocilina [INN-Spanish]', 'Azlocilline [INN-French]', 'Azlocillinum [INN-Latin]', 'CHEBI:2956', 'Azlocillin sodium salt', 'HUM6H389W0', 'J01CA09', 'NSC-758227', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '37091-65-9', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((R)-2-(2-oxo-1-imidazolidinecarboxamido)-2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((R)-2-(2-oxoimidazolidine-1-carboxamido)-2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[[[[(2-oxo-1-imidazolidinyl)carbonyl]amino]phenylacetyl]amino]-, [2S-[2a,5a,6b(S*)]]-', 'Azlocillin (USAN/INN)', 'UNII-HUM6H389W0', 'Azlocillin [USAN:INN:BAN]', '(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(((2R)-2-(((2-OXOIMIDAZOLIDIN-1-YL)CARBONYL)AMINO)-2-PHENYLACETYL)AMINO)-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(R)-2-(2-oxo-1-imidazolidinecarboxamido)-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'EINECS 253-348-2', 'AZLOCILLIN [MI]', 'AZLOCILLIN [INN]', 'Prestwick3_000821', 'AZLOCILLIN [USAN]', 'AZLOCILLIN [VANDF]', 'Epitope ID:141185', '6-((R)-2-(2-Oxoimidazolidin-1-carboxamido)-2-phenylacetamido)penicillansaeure', 'AZLOCILLIN [MART.]', 'AZLOCILLIN [WHO-DD]', 'CHEMBL1537', 'SCHEMBL34150', 'BSPBio_000741', 'BPBio1_000817', 'DTXSID1022639', 'GTPL12260', 'HY-B0529', 'AKOS025402328', 'AC-8140', 'DB01061', 'DS-3291', 'NSC 758227', '2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid', 'CS-0009500', 'NS00099144', 'C06839', 'D02339', 'D81792', 'EN300-7382797', 'A823527', 'Q510154', 'BRD-K60663764-236-02-1', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2S)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;Azlocillin', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-7-OXO-6-(((((2-OXO-1-IMIDAZOLIDINYL)CARBONYL)AMINO)PHENYLACETYL)AMINO)-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((((2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-, (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[[[((R)-2-oxo-1-imidazolidinyl)carbonyl]amino]phenylacetyl]amino]-, (2S,5R,6R)-', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Azlocillin (sodium salt)', 'AZLOCILLIN SODIUM', 'Securopen', 'Sodium azlocillin', 'Monosodium azlocillin', 'Bay-e 6905', 'CHEBI:51864', 'DWV1EFW947', 'BAY-E-6905', 'Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-((R)-2-(2-oxo-1-imidazolidinecarboxamido)-2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-((R)-2-(2-oxoimidazolidine-1-carboxamido)-2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Azlocillin sodium [USP]', 'UNII-DWV1EFW947', 'SODIUM (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(((2R)-2-(((2-OXOIMIDAZOLIDIN-1-YL)CARBONYL)AMINO)-2-PHENYLACETYL)AMINO)-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLATE', 'Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(R)-2-(2-oxo-1-imidazolidinecarboxamido)-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'EINECS 253-347-7', 'MFCD07793330', 'Azlin (TN)', 'SCHEMBL192700', 'CHEMBL1201041', 'HY-B0529A', 'AZLOCILLIN SODIUM [VANDF]', 'AZLOCILLIN SODIUM [MART.]', 'HMS2097F03', 'HMS3714F03', 'AZLOCILLIN SODIUM [WHO-DD]', 'AZLOCILLIN SODIUM SALT [MI]', 'BDBM50247886', 'AZLOCILLIN SODIUM [ORANGE BOOK]', 'CCG-220821', 'AS-13240', 'D03039', 'D81793', 'Q27122864', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-7-OXO-6-(((((2-OXO-1-IMIDAZOLIDINYL)CARBONYL)AMINO)PHENYLACETYL)AMINO)-, MONOSODIUM SALT, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((((2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-, monosodium salt, (2S-(2alpha,5alpha,6beta(S*)))-', 'Sodium (2S-(2alpha,5alpha,6beta(S*)))-3,3-dimethyl-7-oxo-6-(((((2-oxoimidazolidin-1-yl)carbonyl)amino)phenylacetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'sodium 2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate', 'azlocillin', 'Azlocillin (sodium salt)', '37091-65-9']	461.136904	0.0394900000000008	both	mcebio	pluskal_mce_1D3_B6_id
GOLXRNDWAUTYKT-UHFFFAOYSA-N	GOLXRNDWAUTYKT	O=C(O)CCc1c[nH]c2ccccc12	O=C(O)CCc1c[nH]c2ccccc12	3-Indolepropionic acid	['3-Indolepropionic acid', '830-96-6', 'Indole-3-propionic acid', '3-(1H-Indol-3-yl)propanoic acid', '1H-Indole-3-propanoic acid', 'Indolepropionic acid', '3-(3-Indolyl)propionic acid', '3-(3-Indolyl)propanoic acid', 'Indolylpropionic Acid', 'Oxigon', 'IPA (auxin)', '1H-INDOLE-3-PROPIONIC ACID', '3-(Indol-3-yl)propionic acid', '3-(3-Indole)propionic acid', '3-(2-Carboxyethyl)-1H-indole', '3-Indolepropionicacid', 'beta-Indolylpropionate', 'beta-(3-Indolyl)propionic acid', 'MFCD00005660', '3-(Indol-3-yl)propanoic acid', 'indole-3-propanoic acid', '3-(1H-Indol-3-yl)propionic acid', 'NSC 3252', 'NSC 47831', '3-(1H-indol-3-yl)-propionic acid', '.beta.-Indolepropionic acid', 'JF49U1Q7KN', 'VP-20629', '.beta.-Indole-3-propionic acid', 'CHEBI:43580', '.beta.-(3-Indolyl)propionic acid', 'NSC-3252', 'NSC-47831', '.beta.-Indolylpropionate', '3-(1H-Indol-3-yl)propionate', '1H-Indole-3-proponoic acid', 'CCRIS 4424', 'EINECS 212-600-1', 'UNII-JF49U1Q7KN', 'BRN 0147733', 'AI3-17433', 'b-Indolepropionate', '4ejl', '3-Indolepropionate', 'Indole-3-propionic', 'beta-Indolepropionate', '3-indolpropionic acid', 'b-Indolepropionic acid', 'b-Indole-3-propionate', '3-Indolepropenoic Acid', 'Acid, 7', 'VP 20629', '3-Indole propionic acid', 'Indole 3-propionic acid', '1H-Indole-3-propionate', 'beta-Indolepropionic acid', 'indole-3-proprionic acid', 'b-(3-Indolyl)propionate', 'beta-Indole-3-propionate', 'Maybridge1_002431', '3-(3-Indolyl)propanoate', '3-(3-Indolyl)propionate', 'b-Indole-3-propionic acid', 'beta-(3-Indolyl)propionate', 'Oprea1_071255', 'b-(3-Indolyl)propionic acid', 'beta-Indole-3-propionic acid', 'Trihy(droxymethyl)aminomethane', '5-22-03-00114 (Beilstein Handbook Reference)', 'BIDD:GT0788', 'DivK1c_001183', 'SCHEMBL195405', '3-Indolepropionic acid (IPA)', '3-(3-indolyl)-propionic acid', 'CHEMBL207225', 'GTPL4709', 'SCHEMBL1767754', 'SHP622', 'DTXSID7061192', 'BDBM31879', 'HMS548G11', 'NSC3252', 'SHP-622', 'HMS3604I20', 'HMS3886E03', 'BCP26573', 'NSC47831', 's4809', '3-(1H-Indol-3-yl)propanoic acid #', 'AKOS000120911', 'CCG-115418', 'CS-W015945', 'DB02758', 'FS-3158', 'HY-W015229', 'SDCCGMLS-0065895.P001', 'VP20629', 'CDS1_000143', 'NCGC00340705-01', 'AC-10570', 'BP-21044', 'SY015400', 'Indole-3-propionic acid, >=97.0% (T)', 'Indole-3-propionic acid, >=99.0% (T)', 'AM20060737', 'I0032', 'NS00038237', 'EN300-20789', '3-Indolepropionic acid, ReagentPlus(R), 99%', 'A15833', 'C22236', 'I-4000', 'AB01333057-02', 'J-650104', 'Q21098993', '3-Indolepropionic acid, Vetec(TM) reagent grade, 99%', 'F0849-0388', 'Z104482518', '10265-77-7', 'InChI=1/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14', 'ACT07008', 'ALBB-034983', 'BBL001406', 'STK247053', 'DB-011207', 'FT-0627221', '3-Indolepropionic acid', '3-Indolepropionic acid', '830-96-6']	189.078979	1.70197	missing	mcebio	pluskal_mce_1D3_B7_id
QHOQHJPRIBSPCY-UHFFFAOYSA-N	QHOQHJPRIBSPCY	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1	Pirimiphos-methyl	['Pirimiphos-methyl', '29232-93-7', 'PIRIMIPHOS METHYL', 'Pyrimiphos methyl', 'Pirimifosmethyl', 'Actellic', 'Actellifog', 'Actelic', 'pirimiphosmethyl', 'Silosan', 'Methylpirimiphos', 'Pyridimine phosphate', 'Sybol 2', 'BLEX', 'Aktel', 'Pyrimiphos-methyl', 'Plant protection PP511', 'ENT 27699GC', 'OMS 1424', '4-dimethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine', 'PP 511', '2VQZ4PK548', 'DTXSID0024266', 'CHEBI:38843', '2-Diethylamino-6-methylpyrimidin-4-yl dimethyl phosphorothionate', 'O-(2-Diethylamino-6-methylpyrimidin-4-yl) O,O-dimethyl phosphorothioate', 'Aktelik', 'Aktellik', 'O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate', 'Phosphorothioic acid, O-[2-(diethylamino)-6-methyl-4-pyrimidinyl] O,O-dimethyl ester', 'Caswell No. 334B', 'Piritione', 'Primiphos-methyl', 'O-(2-(diethylamino)-6-methylpyrimidin-4-yl) O,O-dimethyl phosphorothioate', 'O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate', 'Phosphorothioic acid, O-(2-(diethylamino)-6-methyl-4-pyrimidinyl) O,O-dimethyl ester', 'Fosforan pirimidyny', 'Fosforan pirimidyny [Polish]', 'Pyrimiphos-methyl [ISO-French]', 'HSDB 6984', 'PP511', 'Pirimiphos-methyl [ANSI:BSI:ISO]', 'Pirimiphos-methyl [ISO]', 'EINECS 249-528-5', 'EPA Pesticide Chemical Code 108102', 'BRN 0755726', 'UNII-2VQZ4PK548', 'Methylpyrimiphos', 'AI3-27699', 'Pirimiphos Me', 'R 33986', 'Pirimiphos-methyl, 90%', 'Pirimiphos-methyl 10 microg/mL in Cyclohexane', 'Pirimiphos-methyl 1000 microg/mL in Acetone', 'O,O-Dimethyl O-(2-(diethylamino)-6-methyl-4-pyrimidinyl) phosphorothioate', 'O-(2-(Diethylamino)-6-methyl-4-pyrimidinyl)-O,O-dimethyl phosphorothioate', 'Plant Protection PP 511', 'Pirimiphos-methyl 100 microg/mL in Cyclohexane', 'SCHEMBL26456', 'BIDD:ER0441', 'PIRIMIPHOS-METHYL [MI]', 'DTXCID004266', 'CHEMBL1886047', 'PIRIMIPHOS-METHYL [HSDB]', 'HY-B1881', 'Tox21_300718', 'AKOS015892468', 'O-(2-(Diethylamino)-6-methyl-4-pyrimidinyl) O,O-dimethylphosphorothioate', 'NCGC00163924-01', 'NCGC00163924-02', 'NCGC00163924-03', 'NCGC00163924-04', 'NCGC00254624-01', 'CAS-29232-93-7', 'CS-0013946', 'NS00010883', 'C18403', 'F82070', 'A819833', 'Q415867', 'J-017448', 'Pirimiphos-methyl, PESTANAL(R), analytical standard', '4-dimethoxyphosphinothioyloxy-N,N-diethyl-6-methyl-2-pyrimidinamine', '4-dimethoxyphosphinothioyloxy-N,N-diethyl-6-methyl-pyrimidin-2-amine', 'O-(2-(Diethylamino)-6-methyl-4-pyrimidinyl)O,O-dimethyl phosphorothioate', 'o-[2-(Diethylamino)-6-methyl-4-pyrimidinyl] o,o-dimethyl thiophosphate', 'o-2-diethylamino-6-methylpyrimidin-4-yl o,o-dimethyl phosphorothioate', 'O-(2-(DIETHYLAMINO)-6-METHYL-4-PYRIMIDINYL) O,O-DIMETHYL PHOSPHOROTHIOATE', 'O-2-(DIETHYLAMINO)-6-METHYLPYRIMIDIN-4-YL O,O-DIMETHYL PHOSPHOROTHIOATE', 'Phosphorothioic acid, O-[2-(diethylamino)-6-methyl-4-pyrimidinyl]O,O-dimethyl ester', '1793055-06-7', 'R 33986Actelic', 'FT-0696331', 'Pirimiphos-methyl', 'Pirimiphos-methyl', '29232-93-7']	305.096299	1.62959	positive	mcebio	pluskal_mce_1D3_B7_id
UZWJWROOLOOCPQ-UHFFFAOYSA-N	UZWJWROOLOOCPQ	O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(-c2n[nH]nn2)cc(Br)cc1Br	O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(-c2n[nH]nn2)cc(Br)cc1Br	426834-69-7	"['426834-69-7', 'NS 5806', 'NS5806', 'NS-5806', '1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea', '1-(3,5-bis(trifluoromethyl)phenyl)-3-(2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl)urea', 'UZWJWROOLOOCPQ-UHFFFAOYSA-N', ""N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea"", 'CHEMBL4303239', 'SCHEMBL20557720', 'DTXSID30469888', 'MolPort-023-277-083', 'BCP33045', 'BSA83469', 'EX-A7052', 'AKOS024458011', 'CCG-221844', 'NCGC00371032-03', 'NS 5806; NS5806', 'MS-30341', 'HY-108588', 'NS5806, >=98% (HPLC)', 'CS-0029257', 'G14656', '1-(3,5-Bis(trifluoromethyl)phenyl)-3-(2,4-dibromo-6-(1H-tetrazol-5-yl)phenyl)urea', '426834-69-7', 'NS5806', '426834-69-7']"	571.903052	4.822640000000001	negative	mcebio	pluskal_mce_1D3_B7_id
FBSKJMQYURKNSU-ZLSOWSIRSA-N	FBSKJMQYURKNSU	CC1OC(OC2C(O)C(OCCc3cc(O)c(O)cc3)OC(CO)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Acteoside	['Acteoside', 'Verbascoside', 'Kusaginin', '61276-17-3', 'TJC 160', 'acetoside', 'Verbacoside', 'NSC 603831', 'TJC-160', 'UNII-3TGX09BD5B', '3TGX09BD5B', 'RUSSETINOL', 'STEREOSPERMIN', 'CHEBI:132853', 'NSC-603831', 'VERBASCOSIDE (USP-RS)', 'VERBASCOSIDE [USP-RS]', '(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate', '[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', 'beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]', 'Reh-acteoside', 'MFCD00221751', '.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 3-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE)', '.beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]', '[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', '2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranoside', '2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside', '2-(3,4-dihydroxyphenyl)ethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranoside', '2-(3,4-dihydroxyphenyl)ethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside', 'Acteoside; Verbascoside', 'Acetoside (Verbascoside)', 'VERBASCOSIDE [INCI]', 'Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-beta-D-', 'MLS002473233', 'SCHEMBL657970', 'CHEBI:9953', 'CHEMBL231853', 'CHEMBL444478', 'cid_5281800', 'GTPL12550', 'Verbascoside, >=99% (HPLC)', 'cid_24978601', 'DTXSID701021953', 'HMS2205K11', 'HY-N0021', 'BDBM50241867', 's5458', 'AKOS015897165', 'CCG-270269', 'DB12996', 'NCGC00378687-03', 'AS-75167', 'SMR001397320', '1ST000876', 'NS00070422', 'B864379', 'Q411426', 'Q-100706', 'Verbascoside, primary pharmaceutical reference standard', 'Verbascoside, United States Pharmacopeia (USP) Reference Standard', '((2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-3-yl) 3-(3,4-dihydroxyphenyl)acrylate', '((2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-3-yl)3-(3,4-dihydroxyphenyl)acrylate', '(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', '(3,4-Dihydroxyphenyl)ethyl O-.alpha.-rhamnopyranosyl(1->3)-4-O-caffeoyl-.beta.-D glucopyranoside', '.beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]', '22323-52-0', 'TJC160', '3,4-Dihydroxyphenethyl 3-O-alpha-L-rhamnopyranosyl-4-O-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-D-glucopyranoside', 'Acteoside; Kusaginin; TJC160', 'Acteoside', 'Verbascoside', '61276-17-3']	624.20542	-2.9749599999999954	both	mcebio	pluskal_mce_1D3_B7_id
QURWXBZNHXJZBE-SKXRKSCCSA-N	QURWXBZNHXJZBE	NC(N)=NCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)NC(CO)C(=O)N1Cc2ccccc2CC1C(=O)N1C(C(=O)NC(CCCN=C(N)N)C(=O)O)CC2CCCCC21	NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21	Icatibant	['Icatibant', '130308-48-4', 'HOE 140', 'Firazyr', 'UNII-7PG89G35Q7', '7PG89G35Q7', 'HOE-140 (Icatibant)', 'Hoechst 140', 'DTXSID20903963', 'HOE140', 'Icatibant [INN]', '(R)-ARGINYL-(S)-ARGINYL-(S)-PROLYL-(2S,4R)-(4-HYDROXYPROLYL)GLYCYL-(S)-(3-(2-THIENYL)ALANYL)-(S)-SERYL-(R)-((1,2,3,4-TETRAHYDRO-3-ISOQUINOLYL)CARBONYL)-(2S,3AS,7AS)-((HEXAHYDRO-2-INDOLINYL)CARBONYL)-(S)-ARGININE', 'Icatibant [INN:BAN]', 'icatibanto', 'icatibantum', 'icatibant-acetate', 'D-Arg-(Hyp3,Thi5,D-Tic7,Oic8)BK', 'JE 049', 'Icatibant HOE 140', 'ICATIBANT [MI]', 'ICATIBANT [VANDF]', 'ICATIBANT [WHO-DD]', 'ICATIBANT [EMA EPAR]', 'CHEMBL2028850', 'SCHEMBL21495177', 'B06AC02', 'DTXCID901331902', 'BDBM50403371', 'BDBM50406750', 'AKOS040741862', 'AT24149', 'CS-3381', 'DB06196', 'NCGC00390805-02', 'HY-17446', 'HOE 140, >=94%', 'EN300-18166877', 'Q902379', 'L-ARGININE, D-ARGINYL-L-ARGINYL-L-PROLYL-TRANS-4-HYDROXY-L-PROLYLGLYCYL-3-(2-THIENYL)-L-ALANYL-L-SERYL-D-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBONYL-L-(2.ALPHA.,3A.BETA.,7A.BETA.)-OCTAHYDRO-1H-INDOLE-2-CARBONYL-', 'L-Arginine, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl-', 'Hoe-140', 'HOE140;HOE 140;HOE-140', '138614-30-9', 'Icatibant (acetate)', 'Icatibant acetate', 'Icatibant acetate [USAN]', '325O8467XK', '(R)-Arginyl-(S)-arginyl-(S)-prolyl-(2S,4R)-(4-hydroxyprolyl)glycyl-(S)-(3-(2-thienyl)alanyl)-(S)-seryl-(R)-((1,2,3,4-tetrahydro-3-isoquinolyl)carbonyl)-(2S,3aS,7aS)-((hexahydro-2-indolinyl)carbonyl)-(S)-arginine acetate (salt)', 'UNII-325O8467XK', '(R)-Arginyl-(S)-arginyl-(S)-prolyl-(2S,4R)-(4-hydroxyprolyl)glycyl-(S)-[3-(2-thienyl)alanyl]-(S)-seryl-(R)-[(1,2,3,4-tetrahydro-3-isoquinolyl)carbonyl]-(2S,3aS,7aS)-[(hexahydro-2-indolinyl)carbonyl]-(S)-arginine acetate (salt)', 'ICATIBANT ACETATE [MI]', 'ICATIBANT ACETATE [JAN]', 'CHEMBL2028852', 'ICATIBANT ACETATE [MART.]', 'ICATIBANT ACETATE [WHO-DD]', 'JE-049', 'ICATIBANT ACETATE [ORANGE BOOK]', 'MS-32135', 'HY-108896', 'CS-0031296', 'Q27256146', 'L-ARGININE, D-ARGINYL-L-ARGINYL-L-PROLYL-(4R)-4-HYDROXY-L-PROLYLGLYCYL-3-(2-THIENYL)-L-ALANYL-L-SERYL-(3R)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBONYL-(2S,3AS,7AS)-OCTAHYDRO-1H-INDOLE-2-CARBONYL-, ACETATE', 'L-ARGININE, D-ARGINYL-L-ARGINYL-L-PROLYL-TRANS-4-HYDROXY-L-PROLYLGLYCYL-3-(2-THIENYL)-L-ALANYL-L-SERYL-D-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBONYL-L-(2.ALPHA.,3A.BETA.,7A.BETA.)-OCTAHYDRO-1H-INDOLE-2-CARBONYL-, ACETATE (SALT)', 'L-Arginine, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl-, acetate (salt)', 'HOE 140 (acetate)', 'Icatibant', 'Icatibant (acetate)', '138614-30-9']	1303.660795	-5.187130000000016	missing	mcebio	pluskal_mce_1D3_B7_id
TUGWPJJTQNLKCL-UHFFFAOYSA-N	TUGWPJJTQNLKCL	COc1cc(-c2coc3c(c(O)c(OC)c(O)c3)c2=O)cc(O)c1OC	COc1cc(-c2coc3c(c(O)c(OC)c(O)c3)c2=O)cc(O)c1OC	Irigenin	"['Irigenin', '548-76-5', '5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-benzopyrone', '5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one', 'CHEBI:81409', '5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one', '6O4NX37350', ""3',5,7-Trihydroxy-4',5',6-trimethoxyisoflavone"", ""5,7,3'-Trimethoxy-6,4',5'-trimethoxyisoflavone"", 'Irigenin?', 'UNII-6O4NX37350', 'EINECS 208-958-3', 'IRIGENIN [MI]', 'SCHEMBL554864', 'CHEMBL487013', 'DTXSID90203285', 'TUGWPJJTQNLKCL-UHFFFAOYSA-N', 'HY-N2587', 'LMPK12050417', 'MFCD00597047', 's9121', 'AKOS030632868', 'CCG-214382', '5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one', 'AC-35036', 'BS-17232', 'CS-0022931', 'NS00033204', 'C17957', ""5,7,3'-trihydroxy-6,4',5'-trimethoxyisoflavone"", 'A923655', 'SR-05000002617', 'Q2481557', 'SR-05000002617-1', 'FT-0775730', 'Irigenin', 'Irigenin', '548-76-5']"	360.084517	-0.0804100000000002	both	mcebio	pluskal_mce_1D3_B7_id
CTKNMSVWMRRCPW-UHFFFAOYSA-N	CTKNMSVWMRRCPW	Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](CC(OCc3c(Cl)cc(Cl)cc3)c3c(Cl)cc(Cl)cc3)c2)cc1	Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](CC(OCc3c(Cl)cc(Cl)cc3)c3c(Cl)cc(Cl)cc3)c2)cc1	Calmidazolium	['Calmidazolium', '95013-41-5', 'Calmidazolium ion', '4R9H38JAWL', 'CHEBI:75400', 'R24571', '1-[bis(4-chlorophenyl)methyl]-3-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazol-3-ium', 'MLS002172477', 'CHEMBL1208858', 'SMR001254103', 'UNII-4R9H38JAWL', 'SR-01000075486', '1-(Bis(chlorophenyl)methyl)-3-(2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl)imidazolinium chloride', 'CALMIDAZOLIUM CATION', 'Probes1_000251', 'Probes2_000292', 'Lopac0_000272', 'methoxy]ethyl]-1H-imidazolium', 'cid_644274', 'SCHEMBL8224791', 'CHEMBL1229168', 'BDBM76238', 'DTXSID30915173', 'CALMIDAZOLIUM, (+/-)-', 'BDBM50323389', 'HSCI1_000319', 'CCG-204367', 'NCGC00015233-02', 'NCGC00015233-03', 'NCGC00015233-04', 'NCGC00015233-08', 'NCGC00162113-01', 'NCGC00167775-01', '1-(Bis(4-chlorophenyl)methyl)-3-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-1H-imidazolium', '1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium', '1H-Imidazolium, 1-(bis(4-chlorophenyl)methyl)-3-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-', 'SR-01000075486-7', 'SR-01000075486-8', 'BRD-A26199074-003-01-2', 'Q27145276', '3-[bis(4-chlorophenyl)methyl]-1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)', '1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium;chloride', '1-[Bis(4-chlorophenyl)methyl]-3-{2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl}-1H-imidazol-3-ium', '1H-IMIDAZOLIUM, 3-(BIS(4-CHLOROPHENYL)METHYL)-1-(2-(2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL)METHOXY)ETHYL)-', '3-(BIS(4-CHLOROPHENYL)METHYL)-1-(2-(2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL)METHOXY)ETHYL)-1H-IMIDAZOLIUM', '57265-65-3', 'Calmidazolium chloride', 'R 24571', 'Calmidazolium (chloride)', 'R-24571', '8CQN259H2W', '1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium;chloride', 'UNII-8CQN259H2W', 'MFCD00077679', 'R 24571 chloride', 'methoxy]ethyl]-, chloride', 'CALMIDAZOLIUMCHLORIDE', 'Calmidazolium chloride, solid', '1-[bis(4-Chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(2,4-dichlorobenzyloxy)ethyl]-1H-imidazolium chloride', 'C31H23Cl7N2O', 'MLS006010820', 'SCHEMBL1020756', 'DTXSID501017259', 'HMS2230P23', 'HMS3260H06', 'HMS3269B13', 'HMS3372E22', 'Calmidazolium chloride (R 24571)', 'Tox21_500272', 'HB0156', 'AKOS024457168', '2(P-CHLOROPHENYL)ETHYL CHLORIDE', 'CCG-221576', 'LP00272', 'CALMIDAZOLIUM CHLORIDE, (+/-)-', 'NCGC00093729-01', 'NCGC00093729-02', 'NCGC00260957-01', '1H-Imidazolium, 1-(bis(4-chlorophenyl)methyl)-3-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-, chloride', 'MS-31122', 'SMR004701750', 'HY-103319', 'CS-0027612', 'EU-0100272', 'Calmidazolium Chloride - CAS 57265-65-3', 'C 3930', 'F76952', 'SR-01000075486-1', 'SR-01000075486-5', 'Q27270198', 'Z2065673147', '1-[bis(p-Chlorophenyl)methyl]-3-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]', '1-(Bis(4-chlorophenyl)methyl)-3-(2-((2,4-dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazol-3-ium chloride', '1-[Bis(4-chlorophenyl)methyl]-3-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]imidazolium chloride;R 24571', '1-[Bis(4-chlorophenyl)methyl]-3-[2- (2,4-dichlorophenyl)-2-(2,4-dichlorobenzyloxy)ethyl]-1H-imidazolium chloride', '1H-IMIDAZOLIUM, 3-(BIS(4-CHLOROPHENYL)METHYL)-1-(2-(2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL)METHOXY)ETHYL)-, CHLORIDE (1:1)', '1H-imidazolium, 3-[bis(4-chlorophenyl)methyl]-1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)', 'Calmidazolium', 'Calmidazolium chloride', '57265-65-3']	648.993606	10.072959999999991	positive	mcebio	pluskal_mce_1D3_B7_id
ATPYDXUUBCDYKQ-SECBINFHSA-N	ATPYDXUUBCDYKQ	CC(Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl	C[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl	SHIP2-IN-1	['SHIP2-IN-1', '2252247-80-4', 'CHEMBL4287228', '5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrimidin-2-amine', '(R)-5-(5-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)pyrimidin-2-amine', 'BDBM50469041', 'AKOS040738105', 'MS-26194', 'HY-112700', 'CS-0062822', 'G16585', 'SHIP2-IN-1', 'SHIP2-IN-1', '2252247-80-4']	378.045045	3.4289500000000013	positive	mcebio	pluskal_mce_1D3_B7_id
PPJYSSNKSXAVDB-UHFFFAOYSA-N	PPJYSSNKSXAVDB	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1	Tetrac	"['Tetrac', '67-30-1', ""3,3',5,5'-TETRAIODOTHYROACETIC ACID"", 'Tetraiodothyroacetic acid', 'T4-acetic acid', '2-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)acetic acid', ""3,5,3',5'-Tetraiodo Thyroacetic Acid"", 'Benzeneacetic acid, 4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-', ""Thyroacetic acid, 3,3',5,5'-tetraiodo-"", 'PA7UX1FFYQ', '3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetic acid', '2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid', ""Acide 3,5,3',5'-tetraiodothyroacetique"", 'DTXSID5048186', '[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid', 'Acetic acid, (4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)-', '[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic Acid (Tetraiodothyroacetic Acid)', 'T4A', 'Liothyronine Impurity D', 'UNII-PA7UX1FFYQ', 'EINECS 200-649-1', '(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)ACETIC ACID', ""3,3',5,5'-TETRAIODOTHYRO-ACETIC ACID"", ""Acide 3,5,3',5'-tetraiodothyroacetique [French]"", 'Spectrum_000409', 'SpecPlus_000851', 'Spectrum2_000545', 'Spectrum3_000612', 'Spectrum4_000610', 'Spectrum5_001610', 'BSPBio_002144', 'KBioGR_001140', 'KBioSS_000889', 'DivK1c_006947', 'SCHEMBL365951', 'SPECTRUM1500775', 'SPBio_000589', 'CHEMBL549748', 'DTXCID5028160', 'KBio1_001891', 'KBio2_000889', 'KBio2_003457', 'KBio2_006025', 'KBio3_001644', 'CHEBI:131194', 'BDBM398043', 'US10322118, Entry 1', 'BCP33836', '3,3,5,5-Tetraiodothyroacetic acid', 'Tox21_303492', 'Benzeneacetic acid, 3,5-diiodo-4-(4-hydroxy-3,5-diiodophenoxy)-', 'CCG-39583', 'MFCD00055932', 'STL451043', 'AKOS027427106', 'CS-W009575', 'DB01751', 'HY-W008859', 'CAS-67-30-1', 'NCGC00095962-01', 'NCGC00095962-02', 'NCGC00257434-01', 'AS-76569', 'NS00015629', 'T3730', 'D78468', 'Levothyroxine sodium impurity, t4-acetic acid-', 'LIOTHYRONINE SODIUM IMPURITY D [EP IMPURITY]', 'BRD-K71437774-001-02-3', 'LEVOTHYROXINE SODIUM IMPURITY D [EP IMPURITY]', 'Q27092911', '2-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)aceticacid', 'LEVOTHYROXINE SODIUM IMPURITY, T4-ACETIC ACID- [USP IMPURITY]', 'Liothyronine EP Impurity D (Tetraiodothyroacetic Acid/ Levothyroxine EP Impurity D/ T4-Acetic Acid)', '4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenylacetic acid', 'FT-0675069', '4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodobenzeneacetic acid', ""Tetraiodothyroacetic acid; 3,3',5,5'-Tetraiodothyroacetic acid"", 'Tetrac', 'Tetrac', '67-30-1']"	747.660151	3.7880600000000006	negative	mcebio	pluskal_mce_1D3_B7_id
HGJXAVROWQLCTP-UHFFFAOYSA-N	HGJXAVROWQLCTP	O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(O)C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3	O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(O)C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3	Chebulagic acid	"['Chebulagic acid', '23094-71-5', 'NSC342674', '2-[13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid', 'Chebu-lagic acid', "".beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,3-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)"", 'SCHEMBL1877153', 'CHEMBL1970427', 'BDBM512895', 'DTXSID401026980', 'HY-N1996', 'NSC69863', 'NSC-69863', 'CS-5820', 'NCI60_003043', "".beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'dicarboxylate) 1-(3,4,5-trihydroxybenzoate)"", 'UNII-JW8L3F5IW9', 'NSC-342674', 'FT-0698058', 'Chebulagic acid', 'Chebulagic acid', '23094-71-5']"	954.097446	-6.204189999999986	missing	mcebio	pluskal_mce_1D3_B7_id
ODADKLYLWWCHNB-LDYBVBFYSA-N	ODADKLYLWWCHNB	CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2c(O1)c(C)cc(O)c2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(O1)c(C)cc(O)c2	delta-Tocotrienol	['delta-Tocotrienol', '25612-59-3', 'Tocotrienol, delta', '8-Methyltocotrienol', '.delta.-Tocotrienol', '(R)-delta-Tocotrienol', '1SRB74OWSI', '(R)-.delta.-Tocotrienol', 'D-DELTA-TOCOTRIENOL', '(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol', 'CHEBI:33276', '(R)-2,8-Dimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol', '(R-(E,E))-3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (R-(E,E))-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-', '2H-1-benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)-', '2R,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol', 'UNII-1SRB74OWSI', 'Delta-tocotrienols', 'delta -Tocotrienol', '2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,8-DIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIEN-1-YL)-, (2R)-', '2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,8-DIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIENYL)-, (2R)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-', 'R-delta-tocotrienol', 'BIDD:PXR0041', 'CHEMBL121305', 'SCHEMBL8408117', 'SCHEMBL16430161', 'DTXSID30180288', 'HMS3650C18', 'DELTA TOCOTRIENOL [WHO-DD]', 'LMPR02020056', 'delta-Tocotrienol, analytical standard', 'AKOS040760094', 'NCGC00253541-03', 'AS-82630', 'J17.358D', 'HY-122778', 'CS-0089253', 'NS00027923', 'SR-01000946270', 'SR-01000946270-1', 'Q27104272', '2,8-Dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-6-chromanol', '6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-', '6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)- (7CI,8CI)', '(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)- (9CI)', '3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol, 9CI', 'δ-Tocotrienol', 'delta-Tocotrienol', 'δ-Tocotrienol', '25612-59-3']	396.302831	6.949480000000008	missing	mcebio	pluskal_mce_1D3_B8_id
UMKHUSRDQFQHAK-RNJMTYCLSA-N	UMKHUSRDQFQHAK	NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2	NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2	876310-60-0	['876310-60-0', 'RF9', '2-ADAMANTANECARBONYL-ARG-PHE-NH2 TRIFLUOROACETATE', '1-Adamantanecarbonyl-RF-NH2', 'CHEMBL1672380', 'RF 9', 'RF9 trifluoroacetate salt', 'GTPL1486', 'SCHEMBL18041259', '1-adamantanecarbonyl-Arg-Phe-NH2', 'CHEBI:140980', 'DTXSID001151466', 'BDBM50336912', 'AKOS024457741', 'CS-7903', 'NCGC00485847-01', 'AS-77961', 'PD045604', 'PD119376', 'HY-107382', 'D93586', 'Q27088538', 'N2-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-arginyl-L-phenylalaninamide', 'N(2)-(tricyclo[3.3.1.1(3,7)]decan-1-ylcarbonyl)-L-arginyl-L-phenylalaninamide', 'Adamantane-1-carboxylic acid [(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butyl]-amide', '876310-60-0', 'RF9', '876310-60-0']	482.300539	0.8992900000000026	both	mcebio	pluskal_mce_1D3_B8_id
PCHKPVIQAHNQLW-CQSZACIVSA-N	PCHKPVIQAHNQLW	NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12	Niraparib	['Niraparib', '1038915-60-4', 'MK-4827', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide', 'MK4827', 'UNII-HMC2H89N35', 'MK 4827 (Base)', 'Niraparib [USAN]', 'HMC2H89N35', '2-{4-[(3s)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide', 'MK 4827', 'MK-4827 (Niraparib)', 'ZL-2306', 'JNJ-64091742', '2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide', 'CHEMBL1094636', 'CHEBI:176844', 'DTXSID50146129', 'Niraparib (USAN)', '2H-INDAZOLE-7-CARBOXAMIDE, 2-(4-(3S)-3-PIPERIDINYLPHENYL)-', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide;MK-4827', 'compound 56 (PMID 19873981)', 'compound 56 [PMID 19873981]', 'Niraparib [USAN:INN]', 'niraparibum', '2-(4-((3S)-piperidin-3-yl)phenyl)indazole-7-carboxamide', '2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide', '2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide', '2-(4-((3S)-PIPERIDIN-3-YL)PHENYL)-2H-INDAZOLE-7-CARBOXAMIDE', 'C19H20N4O', '3JD', 'Zejula (TN)', 'NIRAPARIB [INN]', 'NIRAPARIB [MI]', 'MK-4827(Niraparib)', 'NIRAPARIB [WHO-DD]', 'GTPL8275', 'SCHEMBL1421875', 'DTXCID8068620', 'AMY4192', 'EX-A290', 'L01XX54', 'MK-4827 (PARP-1)', 'BDBM50316226', 'MFCD17779309', 'NSC754355', 'NSC800020', 's2741', 'AKOS016004869', 'BCP9000940', 'CCG-267709', 'CS-0780', 'DB11793', 'MK-4827/MK4827', 'NSC-754355', 'NSC-800020', 'NCGC00346435-01', 'NCGC00346435-04', 'AC-28447', 'AS-35248', 'HY-10619', 'Akeega (niraparib and abiraterone acetate)', 'BCP0726000077', 'NS00072574', 'D10140', 'EN300-7364833', 'A857972', 'Q25326660', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]-; 2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide; Niraparib; Zejula; MK-4827', '1038915-73-9', 'Niraparib (tosylate)', 'MK-4827 tosylate', 'Niraparib tosylate', 'MK-4827 (tosylate)', 'MK 4827 tosylate', 'Niraparib (MK-4827) tosylate', '(S)-2-(4-(Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide 4-methylbenzenesulfonate', '75KE12AY9U', 'MK-4827(Niraparib) tosylate', 'Niraparib(MK-4827) tosylate', '2H-Indazole-7-carboxamide, 2-(4-(3S)-3-piperidinylphenyl)-, 4-methylbenzenesulfonate (1:1)', 'C26H28N4O4S', 'UNII-75KE12AY9U', 'Niraparib tosylate monohyrate', 'SCHEMBL20522624', 'DTXSID801026487', 'HY-10619B', 'MFCD28167748', 's7625', 'CCG-269634', 'NIRAPARIB TOSYLATE [ORANGE BOOK]', 'AC-30383', 'AS-56981', 'A11848', 'A909268', 'Q27266392', '(3S)-3-[4-[7-(Aminocarbonyl)-2H-indazol-2-yl]phenyl]piperidine tosylate', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide 4-?methylbenzenesulfona?te', '4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide', '2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide; 4-methylbenzene-1-sulfonic acid', 'Niraparib', 'Niraparib (tosylate)', '1038915-73-9']	320.163711	1.8635500000000005	positive	mcebio	pluskal_mce_1D3_B8_id
ZVTVWDXRNMHGNY-JOGTXEPTSA-N	ZVTVWDXRNMHGNY	C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C	C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C	Ginsenoside Rg6	['Ginsenoside Rg6', '147419-93-0', '(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol', 'CHEMBL4208939', 'SCHEMBL23960301', 'CHEBI:176312', 'DTXSID001316941', 'HY-N0907', 'MFCD25371996', 'AKOS037514880', 'CS-3849', 'MS-31385', '(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5S,5AR,7S,9AR,9BR,11R,11AR)-7,11-DIHYDROXY-3A,3B,6,6,9A-PENTAMETHYL-1-(6-METHYLHEPTA-1,5-DIEN-2-YL)-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-5-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL', 'Ginsenoside Rg6', 'Ginsenoside Rg6', '147419-93-0']	766.486728	2.9526000000000003	negative	mcebio	pluskal_mce_1D3_B8_id
ZPZMHBPRQOJARQ-OTYYAQKOSA-N	ZPZMHBPRQOJARQ	O=C(C=Cc1ccc(O)cc1)C(C(=O)C=Cc1ccc(O)cc1)C(=O)Nc1ccccc1	O=C(/C=C/c1ccc(O)cc1)C(C(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1ccccc1	CMC2.24	['CMC2.24', '1255639-43-0', '(E)-5-(4-hydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-oxo-N-phenylpent-4-enamide', 'SCHEMBL2122254', 'CHEMBL3893144', 'US9187406, Compound 7', 'BDBM191770', 'AKOS040755291', 'MS-27551', 'HY-120793', 'CS-0079188', 'G17620', 'TRB-N0224', 'CMC2.24', 'CMC2.24', '1255639-43-0']	427.141973	2.8026500000000008	negative	mcebio	pluskal_mce_1D3_B8_id
UCJZOKGUEJUNIO-IINYFYTJSA-N	UCJZOKGUEJUNIO	CC1OCC2(CCN(c3cnc(Sc4c(Cl)c(N)ncc4)c(N)n3)CC2)C1N	C[C@@H]1OCC2(CCN(c3cnc(Sc4c(Cl)c(N)ncc4)c(N)n3)CC2)[C@@H]1N	TNO155	['TNO155', '1801765-04-7', 'batoprotafib', 'TNO-155', 'FPJWORQEGI', 'SHP2 inhibitor TNO155', 'PTPN11 inhibitor TNO155', '(3S,4S)-8-(6-Amino-5-((2-amino-3-chloropyridin-4-yl)thio)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine', '(3S,4S)-8-[6-amino-5-(2-amino-3-chloropyridin-4-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine', '(3S,4S)-8-[6-Amino-5-[(2-amino-3-chloro-4-pyridinyl)thio]-2-pyrazinyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine', '(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine', '(3S,4S)-8-(6-Amino-5-((2-amino-3-chloropyridin-4-yl)sulfanyl)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro(4.5)decan-4-amine', 'Batoprotafib [INN]', 'UNII-FPJWORQEGI', 'Tno 155', 'CHEMBL4650521', 'SCHEMBL16914359', 'TNO 155 [WHO-DD]', 'GTPL12068', 'BCP33299', 'EX-A3645', 'TNO-155; TNO 155', 'BDBM50553783', 'MFCD32693919', 'NSC825523', 's8987', 'AKOS040740434', 'compound 1 [PMID: 32910655]', 'NSC-825523', 'AC-36494', 'MS-27407', 'DB-130941', 'HY-136173', 'CS-0120271', 'D81634', '(3S,4S)-8-(6-Amino-5-(2-amino-3-chloropyridin-4-ylthio)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine', '(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4- yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8- azaspiro[4.5]decan-4-amine', '2-Oxa-8-azaspiro[4.5]decan-4-amine, 8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)thio]-2-pyrazinyl]-3-methyl-, (3S,4S)-', 'VKS', 'TNO155', 'TNO155', '1801765-04-7']	421.145157	0.8153500000000005	missing	mcebio	pluskal_mce_1D3_B8_id
HFNKQEVNSGCOJV-OAHLLOKOSA-N	HFNKQEVNSGCOJV	N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	Ruxolitinib	['Ruxolitinib', '941678-49-5', 'INCB018424', 'Ruxolitinib (INCB018424)', '(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile', 'INCB 018424', 'R-Ruxolitinib', 'INCB-018424', 'INC424', 'UNII-82S8X8XX8H', '82S8X8XX8H', 'CHEBI:66919', '(R)-ruxolitinib', 'INCB18424', 'INC 424', 'INC-424', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile', 'INCB-18424', 'HSDB 8259', 'DTXSID10240930', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(betaR)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile', '(3R)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile', '(3R)-3-CYCLOPENTYL-3-(4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PYRAZOL-1-YL)PROPANENITRILE', '1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-,(betaR)-', 'Ruxolitinib [INN]', 'Ruxolitinib [USAN:INN]', 'ruxolitinibum', 'INCB 18424', '(3R)-3-cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile', 'RXT', 'RUXOLITINIB [MI]', 'Ruxolitinib (USAN/INN)', 'INCB18424,Ruxolitinib', '1092939-15-5', 'RUXOLITINIB [USAN]', 'RUXOLITINIB [VANDF]', 'RUXOLITINIB [WHO-DD]', 'SCHEMBL171319', '(R)-Ruxolitinib (>90%)', 'GTPL5688', 'CHEMBL1789941', 'SCHEMBL16546708', 'DTXCID40163421', 'L01XE18', 'HFNKQEVNSGCOJV-OAHLLOKOSA-N', 'Oral JAK Inhibitor INCB18424', 'AMY24152', 'EX-A1670', 'BDBM50355501', 'MFCD12031592', 'NSC763371', 'NSC800874', 's1378', 'AKOS016842401', 'BCP9000784', 'CCG-264889', 'CS-0864', 'DB08877', 'NSC-763371', 'NSC-800874', 'NCGC00244253-01', 'NCGC00244253-02', 'NCGC00244253-11', 'NCGC00244253-12', 'AC-24280', 'AS-18619', 'HY-50856', 'A23578', 'D09959', 'AB01565782_02', 'EN300-18772174', 'Q7383611', 'BRD-K53972329-001-02-1', 'BRD-K53972329-001-03-9', '(3R)-3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H -pyrazol-1-yl)-3-cyclopentylpropanenitrile', '3-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(beta-R)-1H-pyrazole-1-propanenitrile', '3R)-3-cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)pyrazol-1-yl)propanenitrile', 'A-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(AR)-1H-pyrazole-1-propanenitrile', '(?R)-?-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile; (3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile; (?R)-?-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile; INC 424; INCB 018424; Ruxolitinib', '(3R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile;Ruxolitinib', '1H-PYRAZOLE-1-PROPANENITRILE, .BETA.-CYCLOPENTYL-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (.BETA.R)-', '1H-PYRAZOLE-1-PROPANENITRILE, beta-CYCLOPENTYL-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (betaR)-', 'INCB018424 - Ruxolitinib', 'ACT06813', 'A14955', '1092939-17-7', 'Ruxolitinib (phosphate)', 'Ruxolitinib phosphate', 'Jakafi', '(R)-3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile phosphate', 'Jakavi', 'OPZELURA', 'ruxolitinib monophosphate', 'INCB018424 PHOSPHATE', 'ruxolitinib (as phosphate)', 'INCB-018424 phosphate', 'INCB-018424 Salt', 'Ruxolitinib phosphate [USAN]', 'INCB-18424 PHOSPHATE', 'INCB018424 SALT', 'CHEBI:66917', '436LRU32H5', '1092939-17-7 (phosphate)', '(betaR)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile phosphate', 'Ruxolitinib phosphate salt', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile phosphate', 'phosphenoperoxoic acid compound with (R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)- 1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile and dihydrogen (1:1:1)', 'UNII-436LRU32H5', '(3R)-3-Cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile phosphate (1:1)', '(3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile phosphate (1:1)', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrilephosphoricacid', 'Jakafi (TN)', 'Jakavi (TN)', 'INC 424 phosphate', 'INCB 018424 phosphate', 'INCB-424', 'SCHEMBL1369365', 'CHEMBL1795071', 'AMY5620', 'DTXSID00911086', 'Ruxolitinib phosphate (JAN/USAN)', 'RUXOLITINIB PHOSPHATE [MI]', 'RUXOLITINIB PHOSPHATE [JAN]', '(R)-3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile phosphate;Beta-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(Betar)-1H-pyrazole-1-propanenitrile, phosphate', 'EX-A2660', 'CS1956', 'MFCD18452860', 's5243', 'AKOS024464417', 'Ruxolitinib (INCB-18424) phosphate', 'RUXOLITINIB PHOSPHATE [WHO-DD]', 'BCP9000783', 'CCG-268687', 'CS-0326', '1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-,(betaR)-, phosphate (1:1)', 'AC-30901', 'AS-74723', 'HY-50858', 'RUXOLITINIB PHOSPHATE [ORANGE BOOK]', 'RUXOLITINIB (AS PHOSPHATE) [EMA EPAR]', 'D09960', 'J-501793', 'Q27135517', '(3R)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile; phosphoric acid', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid', '(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrilephosphate', '1H-PYRAZOLE-1-PROPANENITRILE,.BETA.-CYCLOPENTYL-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-,(.BETA.R)-,PHOSPHATE (1:1)', 'Phosphoric acid--3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile (1/1)', 'Ruxolitinib', 'Ruxolitinib (phosphate)', '1092939-17-7']	306.159295	2.65794	positive	mcebio	pluskal_mce_1D3_B8_id
WYWHKKSPHMUBEB-UHFFFAOYSA-N	WYWHKKSPHMUBEB	Nc1nc(S)c2[nH]cnc2n1	Nc1nc(S)c2[nH]cnc2n1	154-42-7	['154-42-7', '6-Thioguanine', 'thioguanine', 'Tioguanine', '2-Amino-6-mercaptopurine', '6-Mercaptoguanine', 'Tabloid', '2-Amino-6-purinethiol', 'Tioguanin', 'Lanvis', '2-Amino 6MP', '2-Aminopurin-6-thiol', '2-Aminopurine-6-thiol', '2-Aminopurine-6(1H)-thione', 'Wellcome U3B', '6-Mercapto-2-aminopurine', '2-Amino-9H-purine-6-thiol', '6-TG', '2-Amino-6-merkaptopurin', 'Tioguaninum', 'Guanine, thio-', '2-amino-1H-purine-6(7H)-thione', 'Tioguanina', '6H-Purine-6-thione, 2-amino-1,7-dihydro-', '2-Amino-1,7-dihydro-6H-purine-6-thione', 'Thioguanine Anhydrous', 'NSC-752', 'BW 5071', 'Purine-6-thiol, 2-amino-', 'Purine-6(1H)-thione, 2-amino-', '2-Amino-1,9-Dihydro-6h-Purine-6-Thione', 'TG', 'Thioguanine, anhydrous', 'THG', 'NSC 752', '2-Amino-1,7-dihydro-6H-purin-6-thion', 'X 27', '6-TG/Thioguanine', 'Tioguanine (INN)', 'Tioguanine [INN]', '2-amino-6,7-dihydro-3H-purine-6-thione', '2-amino-1,9-dihydropurine-6-thione', 'CHEMBL727', 'WIX31ZPX66', '2-amino-3,7-dihydro-6H-purine-6-thione', 'CHEBI:9555', 'NSC752', 'DTXSID6023652', 'Thioguanine2-Amino-6-purinethiol', '2-Thioguanine', '2-amino-1H-purine-6(9H)-thione', '2-amino-1,7-dihydropurine-6-thione', 'NSC-76504', 'NCGC00094792-01', '2-Amino-6-MP', 'Tioguanine hemihydrate', 'Tioguaninum [INN-Latin]', 'DTXCID803652', 'C5H5N5S', '2-Aminopurin-6-thiol [Czech]', 'Guanine, thio- (VAN)', '2-Amino-6-merkaptopurin [Czech]', '6-Tioguanine', 'Tioguanina [INN-Spanish]', 'CAS-154-42-7', 'DX4', 'SMR000857244', 'Lanvis (TN)', 'CCRIS 8997', '9H-Purine-6-thiol, 2-amino-', 'HSDB 2504', 'SR-05000002077', 'EINECS 205-827-2', 'Thioguanine [USAN:USP]', '2-Amino-1,7-dihydro-6H-purin-6-thion [Czech]', 'UNII-WIX31ZPX66', 'Thioquanine', 'AI3-26078', '6-thioguano-sine', 'MFCD00233553', '1330266-29-9', 'Spectrum_000235', 'THIOGUANINE [MI]', 'Spectrum2_000695', 'Spectrum3_000577', 'Spectrum4_000926', 'Spectrum5_001455', 'purine antimetabolite: antimetabolite: inhibits nucleic acid replication', 'THIOGUANINE [HSDB]', '2-Amino-6-mercapto-purin', '6-Thioguanine, >=98%', 'SCHEMBL3701', 'SCHEMBL5898', 'NCIOpen2_004153', 'TIOGUANINE [WHO-DD]', 'BSPBio_001994', 'KBioGR_001452', 'KBioGR_002476', 'KBioSS_000715', 'KBioSS_002483', 'MLS001333131', 'MLS001333132', 'MLS006010896', 'DivK1c_000428', 'SPECTRUM1500573', 'SPBio_000849', '154-42-7|6-Thioguanine', '2-amino-6-mercapto-9H-purine', 'GTPL6845', 'Thioguanine (TN) (GlaxoSmith)', 'HMS501F10', 'KBio1_000428', 'KBio2_000715', 'KBio2_002476', 'KBio2_003283', 'KBio2_005044', 'KBio2_005851', 'KBio2_007612', 'KBio3_001494', 'KBio3_002954', 'cMAP_000061', 'NINDS_000428', 'BCPE000001', 'HMS1921E09', 'HMS2092M11', 'HMS2235F05', 'HMS3865G13', 'Pharmakon1600-01500573', 'ALBB-023493', 'BCP27718', 'Tox21_111035', 'Tox21_113184', 'Tox21_202401', 'Tox21_300275', 'BDBM50200099', 'CCG-39890', 'HB1379', 'NSC757348', 's1774', 'AKOS003389499', 'AKOS015901298', 'Tox21_111035_1', '2-Amino-1,7-dihydro-purine-6-thione', '2-Amino-1,9-dihydro-purine-6-thione', 'AC-8421', 'BCP9000197', 'CCG-213953', 'CCG-266338', 'CS-1497', 'DB00352', 'NSC-757348', 'PS-5007', 'WLN: T56 BNM FYM INJ FUS HZ', 'IDI1_000428', 'SMP2_000326', 'NCGC00094792-02', 'NCGC00094792-03', 'NCGC00094792-05', 'NCGC00094792-06', 'NCGC00094792-17', 'NCGC00188976-01', 'NCGC00188976-02', 'NCGC00254082-01', 'NCGC00259950-01', 'NCGC00263442-01', 'NCGC00263442-02', 'NCGC00263442-05', 'AC-23020', 'BT166463', 'HY-13765', 'NCI60_041643', 'SMR004701808', 'SBI-0051533.P003', 'FT-0611217', 'T0212', '2-Amino-1,7-dihydro-6H-purine-6-thione #', 'C07648', 'D08603', 'EN300-119530', 'T71841', 'AB00174074_06', 'AB00918694_06', 'AB01273926-01', 'AB01273926-02', 'AB01273926_03', 'A809532', 'Q385347', 'SR-05000002077-1', 'SR-05000002077-5', 'W-108030', 'W-205813', 'Z2299468139', '6-Thioguanine;6-TG;2-Amino-6-mercaptopurine;2-Amino-6-purinethiol', 'Thioguanine, United States Pharmacopeia (USP) Reference Standard', 'Thioguanine;6-TG; 2-Amino-6-mercaptopurine; 2-Amino-6-purinethiol', '6-Thioguanine, Hybri-Max(TM), 50 x, gamma-irradiated, lyophilized powder, BioXtra, suitable for hybridoma', 'Thioguanine; 2-Amino-6-purinethiol', '154-42-7', '6-Thioguanine', '154-42-7']	167.026566	-0.6932400000000001	positive	mcebio	pluskal_mce_1D3_B8_id
ZWAOHEXOSAUJHY-ZIYNGMLESA-N	ZWAOHEXOSAUJHY	CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O	C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	doxifluridine	"['doxifluridine', ""5'-Deoxy-5-fluorouridine"", ""5-fluoro-5'-deoxyuridine"", 'Furtulon', '3094-09-5', ""5'-Dfur"", 'Flutron', ""Uridine, 5'-deoxy-5-fluoro-"", 'Doxifluridina', 'Doxifluridinum', 'Fulturon', 'Ro 219738', 'Ro 21-9738', ""5'dFUrd"", '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione', '1-(beta-D-5-Desoxyribofuranoxyl)-5-fluoruracil', 'CHEMBL1130', 'V1JK16Y2JP', 'DTXSID2022967', 'CHEBI:31521', 'NSC-758890', 'NCGC00093926-03', 'RO-219738', ""5'FDUR"", 'DTXCID602967', 'AMC 0101', ""5'-Doxifluridine"", ""5'-dFUrd"", 'Furtulon (TN)', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-fluoro-pyrimidine-2,4-dione', 'SMR000326811', 'CAS-3094-09-5', ""Uridine-5'-deoxy-5-fluoro-"", 'SR-01000075886', 'Doxifluridine [INN:JAN]', '5-DFUR', 'Doxifluridinum [INN-Latin]', 'Doxifluridina [INN-Spanish]', 'MFCD00866530', 'EINECS 221-440-1', ""Doxifluridine (5-Fluoro-5'-deoxyuridine)"", 'DOXIFLURIDINE [MI]', ""5-Deoxy-5'-fluorouridine"", '5-Fluoro-5`-deoxyuridine', 'UNII-V1JK16Y2JP', 'DOXIFLURIDINE [INN]', 'DOXIFLURIDINE [JAN]', 'SCHEMBL8094', 'Doxifluridine (JP17/INN)', 'Lopac0_000537', 'MLS001332579', 'MLS001332580', 'MLS002172440', 'MLS002207077', 'DOXIFLURIDINE [MART.]', 'DOXIFLURIDINE [WHO-DD]', 'ZWAOHEXOSAUJHY-ZIYNGMLESA-N', 'HMS2090C22', 'HMS2231I05', 'HMS3261L15', 'AMY13408', 'HY-B0021', 'Tox21_111231', 'Tox21_500537', 'BDBM50132295', 's2045', 'CAPECITABINE IMPURITY B (USP)', 'AKOS015852921', 'AKOS015896821', 'Tox21_111231_1', 'CCG-204627', 'CS-1270', 'DB12947', 'KS-5065', 'LP00537', 'NSC 758890', 'SDCCGSBI-0050520.P002', 'NCGC00093926-01', 'NCGC00093926-02', 'NCGC00093926-05', 'NCGC00093926-11', 'NCGC00261222-01', 'Ro-21-9738', 'BP-58654', 'SRI-11552-08', 'SRI-11552_09', ""5''-Deoxy-5-Fluorouridine (5''-Dfur)"", 'EU-0100537', 'NS00046999', 'D01309', 'F 8791', 'Q1253473', 'SR-01000075886-1', 'SR-01000075886-5', 'BRD-K58262659-001-09-7', '1-(.BETA.-D-5-DESOXYRIBOFURANOXYL)-5-FLUORURACIL', 'Capecitabine impurity B, European Pharmacopoeia (EP) Reference Standard', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione', '1-((2R,5R)-3,4-Dihydroxy-5-methyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,4-dione', '1-((4S,2R,3R,5R)-3,4-Dihydroxy-5-methyloxolan-2-yl)-5-fluoro-1,3-dihydropyrimidine-2,4-dione', ""1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione (5'-Deoxy-5-fluorouridine)"", ""Furtulon, Flutron, doxyfluridine, Doxifluridina, Doxifluridinum 5'-Doxifluridine, 5'dFUrd, 5-fluoro-5'-deoxyuridine"", '5-Deoxy-5-fluorouridine', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione', ""Ro 21-9738; 5-Fluoro-5'-deoxyuridine; 5'-DFUR"", 'doxifluridine', 'Doxifluridine', '3094-09-5']"	246.0652	0.11458	negative	mcebio	pluskal_mce_1D3_B8_id
AIFRHYZBTHREPW-UHFFFAOYSA-N	AIFRHYZBTHREPW	c1ccc2c(c1)[nH]c1c2ccnc1	c1ccc2c(c1)[nH]c1c2ccnc1	9H-Pyrido[3,4-B]indole	['9H-Pyrido[3,4-B]indole', 'Norharman', 'Norharmane', '244-63-3', 'beta-Carboline', '2,9-Diazafluorene', 'Carbazoline', '9H-Beta-carboline', '2-Azacarbazole', '2H-Pyrido[3,4-b]indole', '.beta.-Carboline', '9H-Pyrido(3,4-B)indole', 'Nor Harmane', 'b-carboline', '244-66-6', 'CHEBI:109895', '244-63-3 (Free base).', 'MFCD00004956', 'MLS000069651', '94HMA1I78O', 'CHEMBL275224', 'DTXSID2021070', 'NSC-84417', 'SMR000058207', 'Carbazoline (VAN)', 'CCRIS 6915', 'SR-01000000213', 'EINECS 205-959-0', 'NSC 84417', 'BRN 0128414', 'UNII-94HMA1I78O', 'Prestwick_363', 'Norharmane, 98%', 'Norharman, free base', 'Norharmane crystalline', '9H-Beta-carboline #', 'Norharman - free base', 'Norharmane, crystalline', 'Kinome_3628', 'Spectrum_001132', '9H-I(2)-Carboline', 'beta-carboline norharman', 'Opera_ID_1385', 'Spectrum2_000588', 'Spectrum3_000741', 'Spectrum4_001915', 'Spectrum5_000630', 'Epitope ID:140123', 'NCIOpen2_001217', 'SCHEMBL25834', 'BSPBio_002322', 'KBioGR_002537', 'KBioSS_001612', '5-23-08-00220 (Beilstein Handbook Reference)', 'cid_64961', 'MLS001148623', 'SPBio_000436', 'DTXCID201070', 'GTPL8222', 'KBio2_001612', 'KBio2_004180', 'KBio2_006748', 'KBio3_001542', 'WLN: T B656 EN HMJ', 'norharman hydrochloride monohydrate', 'HMS2233G10', 'HMS3369E13', 'BCP20998', 'NSC84417', '(c)micro-Carboline; 2-Azacarbazole', 'Tox21_200083', 'BDBM50013811', 'CCG-38511', 'STL562246', 'Norharmane (9H-pyrido(3,4-b)indole', 'AKOS015969732', 'CS-W008566', 'HY-W008566', 'SDCCGMLS-0003278.P003', 'SMP2_000349', 'NCGC00018245-01', 'NCGC00018245-02', 'NCGC00018245-03', 'NCGC00018245-04', 'NCGC00018245-05', 'NCGC00018245-06', 'NCGC00021302-03', 'NCGC00021302-04', 'NCGC00257637-01', 'CAS-244-63-3', 'DS-10932', 'SY050760', 'XN175452', 'DB-046456', 'NS00010572', 'P1121', 'VU0239493-6', 'C20157', 'N-8700', 'N-8720', 'A817317', 'Q414226', 'SR-01000000213-3', 'SR-01000000213-4', 'BRD-K47467075-001-02-7', 'BRD-K47467075-001-03-5', 'BRD-K47467075-001-13-4', 'InChI=1/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13', 'NRH', '2-Hydro-9-dehydro-beta-carboline', 'ACT06124', 'FT-0610769', 'Norharman; β-Carboline', '9H-Pyrido[3,4-B]indole', 'Norharmane', '244-63-3']	168.068748	1.85926	positive	mcebio	pluskal_mce_1D3_B8_id
VTGBZWHPJFMTKS-UHFFFAOYSA-N	VTGBZWHPJFMTKS	CCc1ccc(OCc2ccccc2C(=O)Nc2cc3c(N)cc(C)nc3cc2)cc1	CCc1ccc(OCc2ccccc2C(=O)Nc2cc3c(N)cc(C)nc3cc2)cc1	JTC-801 free base	['JTC-801 free base', '244218-93-7', 'N-(4-amino-2-methylquinolin-6-yl)-2-((4-ethylphenoxy)methyl)benzamide', 'UNII-BXU45ZH6LI', 'BXU45ZH6LI', 'CHEMBL140979', 'N-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide', 'Benzamide, N-(4-amino-2-methyl-6-quinolinyl)-2-((4-ethylphenoxy)methyl)-', 'N-(4-amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]Benzamide', 'GTPL1692', 'SCHEMBL4916443', 'CHEBI:92314', 'BCPP000197', 'DTXSID301158085', 'BDBM50094634', 'NSC791462', 'AKOS040759024', 'BCP9000806', 'NSC-791462', 'SB19531', 'NCGC00161418-01', 'NCGC00161418-02', 'DB-024556', 'L024036', 'Q6109058', 'BRD-K17705806-003-01-0', 'N-(4-Amino-2-methyl-quinolin-6-yl)-2-(4-ethyl-phenoxymethyl)-benzamide', 'n-(4-amino-2-methylquinolin-6-yl)-2-(4-ethylphenoxymethyl)benzamide', 'FT-0741846', 'N-(2-Methyl-4-amino-6-quinolyl)-2-[(4-ethylphenoxy)methyl]benzamide', '244218-51-7', 'JTC-801', 'JTC 801', 'JTC801', 'JTC-801 HCl', 'TCMDC-125882', 'N-(4-Amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]benzamide hydrochloride', '7I21WLZ2FP', 'N-(4-amino-2-methylquinolin-6-yl)-2-((4-ethylphenoxy)methyl)benzamide hydrochloride', '244218-51-7 (free base).', 'Benzamide, N-(4-amino-2-methyl-6-quinolinyl)-2-((4-ethylphenoxy)methyl)-, hydrochloride (1:1)', 'Benzamide, N-(4-amino-2-methyl-6-quinolinyl)-2-((4-ethylphenoxy)methyl)-, monohydrochloride', 'UNII-7I21WLZ2FP', 'MFCD06198707', 'MLS006011235', 'CHEMBL531742', 'SCHEMBL2240337', 'DTXSID10415525', 'EX-A084', 'BCP02544', 's2722', 'AKOS024457126', 'CCG-269209', 'CS-0561', 'AC-35376', 'AS-55941', 'HY-13274', 'SMR004702995', 'DB-024555', 'JTC-801, >=98% (HPLC)', 'FT-0740555', 'SW219358-1', 'J-015514', 'J-523032', 'Q27893952', 'n-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide hcl', 'N-(4-amino-2-methyl-6-quinolyl)-2-[(4-ethylphenoxy)methyl]-benzamide hydrochloride', 'N-(4-amino-2-methyl-6-quinolyl)-2-[(4-ethylphenoxy)methyl]benzamide hydrochloride', 'N-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide;hydrochloride', 'N-(4-Amno-2-methyl-6-qunolnyl)-2-[(4-ethylphenoxy)methyl]benzamde hydrochlorde', 'JTC-801 free base', 'JTC-801', '244218-51-7']	411.194677	3.6482300000000016	both	mcebio	pluskal_mce_1D3_B9_id
VSWBSWWIRNCQIJ-HUUCEWRRSA-N	VSWBSWWIRNCQIJ	CN1CC2c3ccccc3Oc3c(cc(Cl)cc3)C2C1	CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1	Asenapine	['Asenapine', '65576-45-6', '(S,S)-asenapine', 'UNII-JKZ19V908O', 'JKZ19V908O', 'CHEBI:71257', 'HSDB 8061', 'EINECS 265-829-4', '135883-07-7', 'Org5222', 'CHEMBL504548', 'Secuado (transdermal asenapine)', 'Asenapine (INN)', 'ASENAPINE [INN]', 'trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-', 'Asenapine [INN:BAN]', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),7,9,11,14,16-hexaene', '(3ARS,12BRS)-5-CHLORO-2-METHYL-2,3,3A,12B-TETRAHYDRO-1H-DIBENZO(2,3:6,7)OXEPINO(4,5-C)PYRROLE', '(3aS,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole', 'DTXCID3028974', 'asenapina', 'asenapinum', 'Secuado', '(+-)-asenapine', 'Secuado (TN)', 'ASENAPINE [MI]', 'ASENAPINE [VANDF]', 'GTPL22', 'ASENAPINE [WHO-DD]', 'SCHEMBL678411', 'AMY195', 'ASENAPINE [ORANGE BOOK]', 'CHEBI:71253', 'N05AH05', 'VSWBSWWIRNCQIJ-HUUCEWRRSA-N', 'BCPP000385', 'BDBM50549038', 'PDSP1_001600', 'PDSP2_001584', 'AKOS015918056', 'BCP9000326', 'CS-0009346', 'NS00035896', 'NS00068086', '65576-45-6 pound not85650-56-2', 'D11769', 'AB01274757-01', 'AB01274757_02', 'EN300-22049456', 'Q27074536', '(3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2, 3:6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenzo[2,3;6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]-pyrrole', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0?,?.0?,??]octadeca-1(18),7,9,11,14,16-hexaene', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-', 'rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole', 'Asenapine maleate', 'Org-5222', '85650-56-2', '5-Chloro-2,3,3abeta,12balpha-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '1412458-61-7', 'Asenapine (hydrochloride)', 'Asenapine hydrochloride', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride', 'Asenapine HCl', 'DTXSID10678678', 'CS-1053', 'HY-16567', 'MS-24769', '(3aS,12bS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole--hydrogen chloride (1/1)', 'Asenapine', 'Asenapine (hydrochloride)', '1412458-61-7']	285.092042	3.224260000000002	positive	mcebio	pluskal_mce_1D3_B9_id
OBMNJSNZOWALQB-NCQNOWPTSA-N	OBMNJSNZOWALQB	C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	Grazoprevir	['Grazoprevir', 'MK-5172', '1350514-68-9', 'MK5172', 'Grazoprevir [INN]', 'MK-5172 ANHYDROUS', 'Grazoprevir anhydrous', 'MK 5172', 'Grazoprevir monohydrate', 'MK-5172 MONOHYDRATE', '8YE81R1X1J', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(33R,35S,91R,92R,5S)-5-(tert-butyl)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxamide', 'UNII-8YE81R1X1J', 'GRAZOPREVIR [MI]', 'MK-5172; Grazoprevir', 'GRAZOPREVIR [WHO-DD]', 'SCHEMBL2175313', 'CHEMBL2063090', 'C38H50N6O9S', 'GTPL11573', 'DTXSID50159234', 'CHEBI:132975', 'OBMNJSNZOWALQB-NCQNOWPTSA-N', 'EX-A2253', 'BDBM50485492', 's3728', 'AKOS030253227', 'CCG-270451', 'CS-1374', 'DB11575', 'GRAZOPREVIR COMPONENT OF ZEPATIER', 'ino[11,12-b]quinoxaline-8-carboxamide', 'ZEPATIER COMPONENT OF GRAZOPREVIR', 'NCGC00378916-02', 'AC-29227', 'AS-55861', 'HY-15298', 'MK-5172?', 'NS00073062', 'D82934', 'A887766', 'EN300-19880554', 'Zepatier [elbasvir (NS5A inhibitor) + grazoprevir]', 'Q19786991', 'Z2608566420', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0(3),(1)(2).0?,(1)?.0(1)?,(2)?]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0?,??.0?,??.0??,??]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(1R,2S)-N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-cyclopropanecarboxamide, cyclic (1-->2)-ether;MK-5172', '1356446-42-8', 'CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, (1R,2S)-', 'oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec', 'Grazoprevir', 'Grazoprevir', '1350514-68-9']	766.335998	1.893950000000004	both	mcebio	pluskal_mce_1D3_B9_id
DQKNFTLRMZOAMG-UHFFFAOYSA-N	DQKNFTLRMZOAMG	O=[n+]1c(CBr)c(CBr)n([O-])c2ccccc21	O=[n+]1c(CBr)c(CBr)n([O-])c2ccccc21	Conoidin A	['Conoidin A', '18080-67-6', '2,3-Bis(bromomethyl)quinoxaline 1,4-dioxide', 'Quinoxaline, 2,3-bis(bromomethyl)-, 1,4-dioxide', '2,3-bis(bromomethyl)-4-oxidoquinoxalin-1-ium 1-oxide', '2,3-BIS(BROMOMETHYL)-1-OXOQUINOXALIN-1-IUM-4(1H)-OLATE', 'Conoidin A?', 'CBDivE_002990', 'CHEMBL4860684', 'SCHEMBL21877865', 'DTXSID30333530', 'EX-A5048', '2,3-BIS(BROMOMETHYL)QUINOXALINE-1,4-DIIUM-1,4-BIS(OLATE)', 'NSC845108', 's9787', 'AKOS002529306', 'NSC-845108', 'NCGC00247880-01', 'AC-36759', 'AS-80564', 'DB-337854', 'HY-116090', 'CS-0063759', '2,3-bis(bromomethyl)-quinoxaline 1,4-dioxide', '2,3-BIS(BROMOMETHYL)QUINOXALINE1,4-DIOXIDE', 'Q27464710', 'EC-000.1469', '2,3-bis-bromomethyl-quinoxaline-1,4-dioxide', 'Conoidin A', 'Conoidin A', '18080-67-6']	345.895252	2.1536600000000004	missing	mcebio	pluskal_mce_1D3_B9_id
HCYFGRCYSCXKNQ-UHFFFAOYSA-N	HCYFGRCYSCXKNQ	Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O	Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O	Acefylline	['Acefylline', '652-37-9', 'Theophylline-7-acetic acid', 'Acephylline', 'Theophyllineacetic acid', 'Carboxymethyltheophylline', 'Theophyllin-7-ylacetic acid', '7-(Carboxymethyl)theophylline', '7-Theophyllineacetic acid', '7-Theophyllinylacetic acid', '1,3-Dimethylxanthine-7-acetic acid', 'MFCD00022832', 'NSC 52996', 'Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-', 'caffeine carboxylic acid', '(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid', '2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid', 'NSC-52996', 'Doxophylline metabolite m2', 'M494UE2YEP', '7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-', '2-(1,3-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-7-Yl)Acetic Acid', 'CHEMBL70246', 'DTXSID6057796', '1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid', '2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid', '7-Theophyllinessigsaeure', '7-Theophyllinylessigsaeure', '2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid', 'EINECS 211-490-2', 'UNII-M494UE2YEP', 'BRN 0279221', 'Acide theophylline-ethanoique-7 [French]', 'Acide theophylline-ethanoique-7', '2-[1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl]acetic Acid', 'Aminodal (Salt/Mix)', 'Theophylline-acetic acid', 'ACEFYLLINE [MI]', 'Acepifylline (Salt/Mix)', 'theophylline 7-acetic acid', 'EC 211-490-2', '2-(p-Chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate', 'ACEFYLLINE [WHO-DD]', 'Oprea1_398884', '5-26-14-00088 (Beilstein Handbook Reference)', 'MLS001032052', 'SCHEMBL308514', 'LCZC2430', 'DTXCID7031585', 'CHEBI:94615', 'HMS3714E15', 'HMS3885C16', 'Acefylline sodium salt (Salt/Mix)', 'HY-B1505', 'NSC52996', 'Tox21_113765', 'BBL027883', 'BDBM50113248', 'STK801809', 'AKOS000120359', 'CAFFEINE CARBOXYLIC ACID [INCI]', 'CCG-106578', 'CS-7963', 'DB13573', 'Acefylline (Theophylline-7-acetic acid)', 'NCGC00253638-01', 'CAS-652-37-9', 'SMR000718632', 'SY048346', 'TS-00694', 'DB-054784', 'NS00001826', 'S3988', 'T2941', 'EN300-20362', 'Theophylline-7-acetic acid, >=99.0% (T)', 'D82360', 'A835035', 'AF-684/00246037', 'SR-01000898401', '2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid', 'Q-201818', 'Q4673059', 'SR-01000898401-2', 'F0849-4607', 'Z104477882', 'Acefylline;Theophyllineacetic acid; Theophylline-7-acetic acid', 'Theophilline-7-acetic acid (1,3-Dimethylxantine-7-acetic acid)', '7H-Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-', 'Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-', '(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid #', '(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid', '1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXOPURINE-7-ACETIC A', '2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)aceticacid', 'acetyloxytheophylline', 'FT-0632754', 'A16822', 'Theophyllineacetic acid; Theophylline-7-acetic acid', 'Acefylline', 'Acefylline', '652-37-9']	238.070205	-0.1103400000000003	negative	mcebio	pluskal_mce_1D3_B9_id
SYGWGHVTLUBCEM-ZIZPXRJBSA-N	SYGWGHVTLUBCEM	CC12CCC(O)CC1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	TETRAHYDROCORTISONE	['TETRAHYDROCORTISONE', 'Urocortisone', '53-05-4', 'Tetrahydro Cortisone', 'Tetrahydro E', 'Tetrahydrocompound E', '3alpha,17,21-Trihydroxy-5-beta-pregnane-11,20-dione', 'Cortisone, tetrahydro-', '5HF9TM2D15', 'CHEBI:9901', 'Ba 2681', 'NSC-76984', '(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one', '3alpha,17,21-Trihydroxypregnane-11,20-dione', 'NSC 76984', 'Tetrahydrocortison', '5beta-Pregnane-11,20-dione, 3alpha,17,21-trihydroxy-', 'Pregnane-11,20-dione, 3,17,21-trihydroxy-, (3alpha,5beta)-', 'THE', 'THE [Steroid]', 'UNII-5HF9TM2D15', 'Urocortison', 'EINECS 200-161-9', 'SCHEMBL193711', 'TETRAHYDROCORTISONE [MI]', 'CHEMBL1908043', 'DTXSID70878591', 'SYGWGHVTLUBCEM-ZIZPXRJBSA-N', 'NSC76984', 'AKOS040744374', 'MS-25818', 'HY-113114', 'CS-0059607', '3.alpha.,21-Trihydroxypregnane-11,20-dione', 'C05470', 'F82239', 'Q7706546', '5.beta.-Pregnane-11, 3.alpha.,17,21-trihydroxy-', '3alpha,17alpha,21-trihydroxy-5beta-pregnane-11,20-dione', 'Pregnane-11, 3,17,21-trihydroxy-, (3.alpha.,5.beta.)-', 'TETRAHYDROCORTISONE', 'Tetrahydrocortisone', '53-05-4']	364.224974	1.8615	negative	mcebio	pluskal_mce_1D3_B9_id
QAIPRVGONGVQAS-DUXPYHPUSA-N	QAIPRVGONGVQAS	O=C(O)C=Cc1cc(O)c(O)cc1	O=C(O)/C=C/c1cc(O)c(O)cc1	caffeic acid	"['caffeic acid', '3,4-Dihydroxycinnamic acid', '331-39-5', 'trans-caffeic acid', '501-16-6', '3-(3,4-dihydroxyphenyl)acrylic acid', '3,4-Dihydroxybenzeneacrylic acid', '(E)-3-(3,4-dihydroxyphenyl)acrylic acid', '(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid', '3-(3,4-Dihydroxyphenyl)-2-propenoic acid', '(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid', 'Caffeicacid', 'Cinnamic acid, 3,4-dihydroxy-', '2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-', '4-(2-Carboxyethenyl)-1,2-dihydroxybenzene', 'trans-Caffeate', 'CCRIS 847', 'NSC 57197', '3,4-Dihydroxy-trans-cinnamate', '3-(3,4-Dihydroxyphenyl)propenoic acid', '(E)-3,4-dihydroxycinnamic acid', 'HSDB 7088', 'UNII-U2S3A33KVM', ""4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene"", '2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)-', '71693-97-5', 'EINECS 206-361-2', 'U2S3A33KVM', 'NSC-57197', 'Caffeate', 'NSC-623438', 'CHEBI:16433', 'AI3-63211', 'trans-3,4-Dihydroxycinnamic Acid', '3-(3,4-Dihydroxy phenyl)-2-propenoic acid', 'NSC57197', '331-89-5', 'CHEMBL145', '3-(3,4-dihydroxyphenyl)prop-2-enoic acid', 'MLS000069738', 'CHEBI:36281', 'MFCD00004392', 'NSC623438', '2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (2E)-', 'SMR000058214', '(2E)-3-(3,4-dihydroxyphenyl)acrylic acid', 'CAFFEIC ACID (IARC)', 'CAFFEIC ACID [IARC]', 'Caffeic acid - Natural', 'SR-01000000203', 'caffeic acid, (E)-isomer', 'DTXSID5020231', 'caffeic-acid', 'Caffeic acid pure', 'Caffeic acid, 1', 'Caffeic acid 1000 microg/mL in Acetone', '3,4-dihydroxycinnamic acid (caffeic acid)', 'Caffeic Acid,(S)', 'Caffeic Acid1507', 'Caffeic acid, trans-', '3,4-dihydroxycinnamate', 'CAFFEIC ACID natural', 'Opera_ID_1700', 'CAFFEIC ACID [MI]', 'CAFFEIC ACID [DSC]', 'Cinnamic acid,4-dihydroxy-', '3,4-Dihydroxycinnamic acid, predominantly trans', 'CAFFEIC ACID [HSDB]', 'CAFFEIC ACID [INCI]', '3,4-Dihydroxybenzeneacrylate', 'SCHEMBL23358', 'MLS001076493', 'MLS002207132', 'MLS002222302', 'MLS006011849', 'BIDD:ER0456', 'DTXCID10231', 'SPECTRUM1503987', 'CAFFEIC ACID [WHO-DD]', '2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)-', '3,4-Dihydroxycinnamate, XVII', 'BDBM4375', 'cid_689043', 'GTPL5155', 'AMY3943', 'Trans 3,4-Dihydroxycinnamic acid', 'DTXSID901316055', 'HMS2235G09', 'HMS3260J17', 'HMS3649O17', 'BCP28271', 'HY-N0172', 'Tox21_200648', 'Tox21_500208', 'BBL012113', 'Caffeic Acid - CAS 331-39-5', 'CCG-38895', 's2277', 'STK397812', 'Caffeic acid, >=98.0% (HPLC)', '2-Propenoic acid,4-dihydroxyphenyl)-', 'AKOS000144463', 'AC-8006', 'CS-8205', 'DB01880', 'LP00208', 'SDCCGMLS-0002982.P003', 'SDCCGSBI-0050196.P004', 'NCGC00017364-04', 'NCGC00017364-05', 'NCGC00017364-06', 'NCGC00017364-07', 'NCGC00017364-08', 'NCGC00017364-09', 'NCGC00017364-10', 'NCGC00017364-11', 'NCGC00017364-12', 'NCGC00017364-13', 'NCGC00017364-22', 'NCGC00022654-03', 'NCGC00022654-04', 'NCGC00022654-05', 'NCGC00022654-06', 'NCGC00022654-07', 'NCGC00022654-08', 'NCGC00022654-09', 'NCGC00258202-01', 'NCGC00260893-01', 'NCGC00263641-01', '(E)-3-(3,4-dihydroxyphenyl)acrylicacid', 'AS-10895', 'BP-30112', 'CAS-331-39-5', 'SMR004703501', 'XC164210', ""4-(2'Carboxyvinyl)-1,2-dihydroxybenzene"", 'Caffeic acid, purum, >=95.0% (HPLC)', 'DB-318886', 'DB-321780', 'HY-121231', 'AB00490047', 'CS-0081280', 'EU-0100208', 'NS00010313', 'SW197202-3', '2-Morpholin-4-yl-isonicotinicacidhydrochloride', '2-Propenoic acid, 3-(3,4-dihdroxyphenyl)-', '(E)-3-(3,4-dihydroxyphenyl)prop-2-enoicacid', 'C 0625', 'C-1500', 'C01197', 'C01481', 'EN300-1067793', '(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid', 'A851723', 'CAFFEIC ACID (CONSTITUENT OF BLACK COHOSH)', 'Q414116', 'SR-01000000203-2', 'SR-01000000203-6', 'SR-01000000203-7', 'SR-01000000203-8', 'BRD-K09900591-001-06-9', 'SR-01000000203-13', 'CAFFEIC ACID (CONSTITUENT OF BLACK COHOSH) [DSC]', 'F3096-1708', 'Z240113804', ""2',3-DIHYDROXY-4,4',6'-TRIMETHOXYCHALCONE_met021"", ""2',4-DIHYDROXY-3,4',6'-TRIMETHOXYCHALCONE_met023"", '8B3E4DA7-F3B0-4972-A315-2E387071737F', 'trans-Caffeic acid, certified reference material, TraceCERT(R)', 'Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'Caffeic acid, United States Pharmacopeia (USP) Reference Standard', 'Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC), powder, light beige', 'InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2', 'caffeic acid', 'Caffeic acid', '331-39-5']"	180.042259	0.2160699999999999	negative	mcebio	pluskal_mce_1D3_B9_id
ZBZUSIRGXUAECB-UHFFFAOYSA-N	ZBZUSIRGXUAECB	O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1	O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1	Dehydro-ZINC39395747	['Dehydro-ZINC39395747', '433248-87-4', 'ZINC39395747', '6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one', '6-((Benzo[d]oxazol-2-ylthio)methyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one', '6-(1,3-Benzoxazol-2-ylsulfanylmethyl)-2-sulfanylidene-1H- pyrimidin-4-one', '6-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one', 'ChemDiv3_003731', 'Oprea1_240667', 'HMS1483J13', 'CCG-4967', 'STK030299', 'AKOS001673497', 'IDI1_021641', 'MS-24157', 'HY-103061', 'CS-0023748', 'G13175', 'AB00122592-01', 'SR-01000501165', 'SR-01000501165-1', 'BRD-K40388644-001-01-6', '6-(1,3-Benzoxazol-2-ylsulfanylmethyl)-2-sulfanylidene-1H-', '6-[(1,3-BENZOXAZOL-2-YLSULFANYL)METHYL]-2-THIOXO-2,3-DIHYDRO-4(1H)-PYRIMIDINONE', '6-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-2-thioxo-2,3-dihydropyrimidin-4(1H)-one', '6-[(1,3-benzoxazol-2-ylthio)methyl]-2-thioxo-2,3-dihydropyrimidin-4(1H)-one', 'Dehydro-ZINC39395747', 'Dehydro-ZINC39395747', '433248-87-4']	291.013619	3.174740000000001	negative	mcebio	pluskal_mce_1D3_B9_id
OLWRVVHPJFLNPW-UHFFFAOYSA-N	OLWRVVHPJFLNPW	N#Cc1cc2c(cc1)CN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)CC2	N#Cc1cc2c(cc1)CN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)CC2	215803-78-4	['215803-78-4', 'SB-277011', 'SB 277011', 'N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide', 'N-[trans-4-[2-(6-Cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]cyclohexyl]-4-quinolinecarboxamide', 'SB 277011-A', 'SB-277011A', 'CHEMBL85606', 'N-(trans-4-(2-(6-Cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl)cyclohexyl)-4-quinolinecarboxamide', 'PDSP1_000723', 'SB-277011-A', 'GTPL143', 'SCHEMBL3099712', 'SCHEMBL3099718', 'C28H30N4O', 'EX-A7091A', 'DTXSID10944188', 'BCP21012', 'BDBM50167898', 'BDBM50370572', 'PDSP2_000713', 'SB-277011-A hydrochloride hydrate', 'AKOS015904315', 'AKOS025147802', 'CS-0368', 'SB-277,011A', 'NCGC00371036-02', 'HY-10847', 'N-((1r,4r)-4-(2-(6-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)quinoline-4-carboxamide', 'SB-277,011-A', 'SB277011', 'TS-07893', 'A815499', 'L000710', 'J-523352', 'Q7388910', '215803-78-4 inverted exclamation mark inverted exclamation mark', 'SB-277011A;SB 277011A;SB277011A;SB 277011;SB277011', '4-Quinolinecarboxamide, N-(trans-4-(2-(6-cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl)cyclohexyl)-', 'N-(-4-(2-(6-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)quinoline-4-carboxamide', 'N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide;SB-277011', 'Quinoline-4-carboxylic acid {4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-cyclohexyl}-amide', 'trans-N-[4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2yl)-ethyl]cyclo-hexyl]-4-quinolinecarboxamide', 'trans-N-[4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2yl)ethyl]-cyclohexyl]-4-quinolininecarboxamide', 'SB 277011A', 'FT-0674527', '215804-67-4', 'SB-277011 (hydrochloride)', 'SB 277011 Hydrochloride', 'SB 277011-A Hydrochloride', 'N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide;hydrochloride', 'SB-277011 hydrochloride', 'SCHEMBL8155119', 'CHEMBL2110366', 'SB 277011 2HCl', 'EX-A7091', 'HY-10847B', 'MS-28819', 'CS-0027578', 'J-014156', 'N-[trans-4-[2-(6-cyano-3,4-dihydroisoquinolin-2(1h)-yl)ethyl]cyclohexyl]quinoline-4-carboxamide hydrochloride', 'SB-277011A (hydrochloride)', '215803-78-4', 'SB-277011 (hydrochloride)', '215804-67-4']	438.241962	4.196220000000003	both	mcebio	pluskal_mce_1D3_B9_id
OHSKJRMWVIVJCP-AYKLPDECSA-N	OHSKJRMWVIVJCP	Cc1c(O)c(C)cc(C=C2CCC(=Cc3cc(C)c(O)c(C)c3)C2=O)c1	Cc1c(O)c(C)cc(/C=C2\CC/C(=C\c3cc(C)c(O)c(C)c3)C2=O)c1	Pentagamavunon-1	['Pentagamavunon-1', '27060-70-4', 'CHEMBL496935', '2,5-bis(4-hydroxy-3,5-dimethylbenzylidene)cyclopentanone', '(2E,5E)-2,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]cyclopentan-1-one', 'BDBM50264962', 'MS-25372', 'HY-136477', 'CS-0129766', 'G13424', '2,5-Bis(3,5-dimethyl-4-hydroxybenzylidene)cyclopentanone', 'PGV-1', 'Pentagamavunon-1', 'Pentagamavunon-1', '27060-70-4']	348.172545	3.908300000000003	positive	mcebio	pluskal_mce_1D3_B9_id
PETGITKEGWIZEL-UHFFFAOYSA-N	PETGITKEGWIZEL	NC(=Nc1ccc(OCCCCCOc2ccc(N=C(N)c3ccccc3)cc2)cc1)c1ccccc1	NC(=Nc1ccc(OCCCCCOc2ccc(N=C(N)c3ccccc3)cc2)cc1)c1ccccc1	IK1 inhibitor PA-6	"['IK1 inhibitor PA-6', '500715-03-7', 'PA-6', '1,5-Bis[4-[[imino(phenyl)methyl]amino]phenoxy]pentane', 'CHEMBL1187849', 'SCHEMBL14599576', 'BCP29257', 'EX-A2007', 'ZB1613', 'AKOS040741870', 'MS-29154', 'HY-112544', 'CS-0046342', 'G16418', ""N,N'-((pentane-1,5-diylbis(oxy))bis(4,1-phenylene))dibenzimidamide"", ""N'-[4-[5-[4-[[amino(phenyl)methylidene]amino]phenoxy]pentoxy]phenyl]benzenecarboximidamide"", 'N-(4-{[5-(4-benzeneimidamidophenoxy)pentyl]oxy}phenyl)benzenecarboximidamide', 'N,N inverted exclamation marka inverted exclamation marka-[1,5-Pentanediylbis(oxy-4,1-phenylene)]bis[benzenecarboximidamide]', 'IK1 inhibitor PA-6', 'IK1 inhibitor PA-6', '500715-03-7']"	492.252526	4.593240000000002	missing	mcebio	pluskal_mce_1D3_B10_id
FUHCEERDBRGPQZ-LBNVMWSVSA-N	FUHCEERDBRGPQZ	COc1c(CN2CCN(c3ccccc3F)CC2)cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1	COc1c(CN2CCN(c3ccccc3F)CC2)cc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1	trans-Ned 19	['trans-Ned 19', '1354235-96-3', 'Ned-19', 'trans-Ned-19', '(1R,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid', '(1R,3S)-1-(3-((4-(2-Fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid', '(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid', 'NAADP antagonist', 'CHEMBL1222013', 'SCHEMBL20162481', 'CHEBI:138526', 'DTXSID501102307', 'AKOS024457895', 'AS-16875', 'HY-103316', 'CS-0027606', 'G14106', 'J-006694', 'Q27456237', 'Nicotinic acid adenine dinucleotide phosphate antagonist', '66R', 'trans-Ned 19', 'trans-Ned 19', '1354235-96-3']	514.238019	2.835820000000001	positive	mcebio	pluskal_mce_1D3_B10_id
MNVXADPCMINSEC-UHFFFAOYSA-N	MNVXADPCMINSEC	O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2c(F)cc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2c(F)cc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	1873358-87-2	"['1873358-87-2', 'XY 018', 'XY018', ""N-[2'-Fluoro-4'-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl][1,1'biphenyl]-4-yl]-2-nitrobenzeneacetamide"", 'CHEMBL4537738', 'N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-2-(2-nitrophenyl)acetamide', 'SCHEMBL19149740', 'MNVXADPCMINSEC-UHFFFAOYSA-N', 'BDBM50524247', 'AKOS034834098', 'AKOS040745903', 'BX166442', 'MS-29581', 'HY-120210', 'CS-0077166', 'G16272', 'XY-018', 'J3.525.408K', '1873358-87-2', 'XY018', '1873358-87-2']"	516.092005	4.643640000000003	both	mcebio	pluskal_mce_1D3_B10_id
FEWJPZIEWOKRBE-UHFFFAOYSA-N	FEWJPZIEWOKRBE	O=C(O)C(O)C(O)C(=O)O	O=C(O)C(O)C(O)C(=O)O	DL-Tartaric acid	['DL-Tartaric acid', '2,3-Dihydroxysuccinic acid', 'tartaric acid', '2,3-Dihydroxybutanedioic acid', '526-83-0', '133-37-9', 'Racemic acid', 'Uvic acid', 'Traubensaure', 'Racemic tartaric acid', 'DL-Tartrate', 'Paratartaric acid', 'Paratartaric aicd', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-', 'Resolvable tartaric acid', 'NSC62778', 'Tartaric acid D,L', 'Baros', 'CHEBI:15674', 'dl-2,3-dihydroxybutanedioic acid', '(2RS,3RS)-Tartaric acid', 'tartrate', 'E-7050 (2S,3S)-2,3-dihydroxysuccinic acid', 'NSC 148314', 'Tartaric acid, L-(+)-', '2,3-dihydroxy-succinic acid', 'C4H6O6', '1007601-97-9', 'Butanedioic acid, 2,3-dihydroxy-(R*,R*)-(.+/-.)-', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-', 'Tartaric acid (VAN)', 'Kyselina vinna [Czech]', 'NSC155080', 'Tartaric acid [USAN:JAN]', '2,3-Dihydrosuccinic acid', '(.+-.)-Tartaric acid', 'DTXSID5046986', 'd-alpha,beta-Dihydroxysuccinic acid', 'MFCD00071626', 'NSC-148314', 'Kyselina 2,3-dihydroxybutandiova [Czech]', '(+) tartaric acid', '(-) tartaric acid', '1,2-dicarboxylic acid', 'WLN: QVYQYQVQ', '(-) D-Tartaric acid', 'Sal tartar (Salt/Mix)', 'Tartaric acid, (DL)-', 'Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, [S-(R*,R*)]-', 'Malic acid, 3-hydroxy-', '2,3-Dihydroxysuccinicacid', 'Succinic acid,3-dihydroxy', 'SCHEMBL848', 'bmse000167', 'Succinic acid,3-dihydroxy-', '(.+/-.)-Tartaric acid', 'Oprea1_827092', 'TARTARIC ACID, (L)', 'Tartaric acid, (.+-.)-', 'Butanedioic acid,3-dihydroxy-', 'CHEMBL333714', 'Dihydroxysuccinic acid, (DL)-', 'Tartaric acid, (.+/-.)-', 'DTXCID3026986', 'DTXSID501031477', 'HMS3370M15', '(+)-2,3-dihydroxybutanedioic acid', 'BCP14303', 'Tox21_302052', 'MFCD00064206', 'NSC133735', 'NSC148314', 'NSC608773', 's2997', '2,3-Dihydroxysuccinic acid, (DL)-', '3-carboxy-2,3-dihydroxypropanoic acid', 'AKOS000120086', 'AKOS016844048', 'NSC-133735', 'NSC-608773', 'SB44180', 'SB44181', 'SMP2_000051', 'd-.alpha.,.beta.-Dihydroxysuccinic acid', 'NCGC00256063-01', 'NCGC00347131-03', 'AS-10983', 'CAS-133-37-9', 'NCI60_001102', '(+)-2,3-dihydroxy-1,4-butanedioic acid', 'AM20110247', 'CS-0022654', 'FT-0624346', 'FT-0625514', 'FT-0628018', 'FT-0628243', 'FT-0656080', 'FT-0772946', 'FT-0773804', 'NS00078822', 'NS00079339', 'NS00079739', 'T0001', '(+/-)-2,3-dihydroxy-1,4-butanedioic acid', 'EN300-19175', 'A22866', 'Butanedioic acid,3-dihydroxy- [R-(R*,R*)]-', 'A829202', 'Q194322', 'Butanedioic acid,3-dihydroxy-, (R*,R*)-(.+-.)-', 'F2191-0230', 'Z104473036', '1,2-Dihydroxyethane-1,2-dicarboxylic acid;2,3-Dihydrosuccinic acid', '(2S,3S)-(-)-Tartaric acid; D(-)-Threaric acid;D(-)-Dihydroxysuccinic acid', 'Copper, mixt. with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid monopotassium salt', 'Acidum tartaricum', 'Butanedioic acid, 2,3-dihydroxy-, (2R,3R)-rel-', '868-14-4', '(2R,3R)-2,3-Dihydroxybernsteinsaeure', '1,2-Dihydroxyethane-1,2-dicarboxylic acid', 'AI3-06298', 'laevo-(+)-tartaric acid', 'dextro,laevo-tartaric acid', 'L+Tartaric Acid FCC, NF, USP', 'BBL011588', 'STK387106', 'DB-016129', 'DB-016159', 'DB-042899', '87-67-2', 'Choline (bitartrate)', 'CHOLINE BITARTRATE', 'CHOLINI BITARTRAS', '2-(Hydroxyethyl)trimethylammonium bitartrate', 'Choline tartrate (1:1)', '2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate', 'Cholinebitartrate', 'Cholinibitatratis', '2-Hydroxy-N,N,N-trimethylethanaminium 3-carboxy-2,3-dihydroxypropanoate', 'SCHEMBL225595', 'CHEMBL2105935', 'BCP23009', 'MFCD31726185', 'AKOS015902411', 'AS-72782', 'FT-0623770', 'W-104008', 'B0607-300158', '(2-hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoate', '2-hydroxyethyl(trimethyl)azanium;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate', 'DL-Tartaric acid', 'Choline (bitartrate)', '87-67-2']	150.016438	-2.1226	negative	mcebio	pluskal_mce_1D3_B10_id
OYYDSUSKLWTMMQ-AIZNXBIQSA-N	OYYDSUSKLWTMMQ	O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1	O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1	Trospium	"['Trospium', 'Trospium cation', '47608-32-2', 'Trospium ion', 'UNII-T4Y8ORK057', 'T4Y8ORK057', ""3alpha-Hydroxyspiro(1alphah,5alphah-nortropane-8,1'-pyrrolidinium) benzilate"", ""[(1S,5R)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate"", 'NCGC00167438-01', 'NCGC00167438-02', 'tropsium cation', 'tropsium ion', 'TROSPIUM [VANDF]', 'TROSPIUM [WHO-DD]', 'SCHEMBL119810', 'SCHEMBL2447242', 'CHEMBL1888176', 'CHEBI:145791', 'AM84314', 'DB00209', 'PD040367', 'NS00098770', 'AB01274814-01', 'AB01274814_02', ""3.ALPHA.-HYDROXYSPIRO(1.ALPHA.H,5.ALPHA.H-NORTROPANE-8,1'-PYRROLIDINIUM) BENZILATE"", ""(1alpha,3beta,5alpha)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium]"", ""(1S,3R,5R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium"", ""[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate"", ""SPIRO(8-AZONIABICYCLO(3.2.1)OCTANE-8,1'-PYRROLIDINIUM), 3-((HYDROXYDIPHENYLACETYL)OXY)-, (1.ALPHA.,3.BETA.,5.ALPHA.)-"", 'trospium chloride', 'DTXSID6048337', ""(1alpha,5alpha)-3beta-[(Hydroxydiphenylacetyl)oxy]spiro[8-azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium]"", '10405-02-4', 'Trospium (chloride)', 'Sanctura', 'Spasmex', 'Relaspium', 'Spasmo-lyt', 'Uraplex', 'Sanctura XR', 'Regurin', 'Santura', 'Trospium Cl', 'Trospii chloridum', 'Cloruro de trospio', 'Spasmo 3', 'Chlorure de trospium', 'IP631', 'Spasmoplex', 'IP-631', 'Trospium chloride (Sanctura)', '1E6682427E', 'DTXCID903724', 'Keptan', 'Azoniaspiro Compound XVII', 'Flotros', 'AS Xvii', ""rel-(1R,3r,5S)-3-(2-Hydroxy-2,2-diphenylacetoxy)spiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-1'-ium chloride"", 'CAS-10405-02-4', 'DTXSID7023724', 'Trospiumchlorid', 'Spasmed', 'Trofame', 'Trospikan', 'Trosec', 'Regurin xl', 'Trospii chloridum [INN-Latin]', 'Cloruro de trospio [INN-Spanish]', 'UNII-1E6682427E', 'Chlorure de trospium [INN-French]', ""[(1S,5R)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate;chloride"", 'EINECS 233-875-4', 'Trospium chloride [USAN:USP:INN:BAN:JAN]', 'SCHEMBL25785', 'TROSPIUM CHLORIDE [MI]', 'TROSPIUM CHLORIDE [INN]', 'TROSPIUM CHLORIDE [JAN]', 'CHEMBL3084748', 'SCHEMBL13836646', 'TROSPIUM CHLORIDE [USAN]', 'CHEBI:32270', 'TROSPIUM CHLORIDE [MART.]', 'HMS3656C16', 'HMS3884H08', 'TROSPIUM CHLORIDE [USP-RS]', 'TROSPIUM CHLORIDE [WHO-DD]', 'BCP23426', 'HY-B0461', ""Spiro[8azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium], 3-[(hydroxydiphenylacetyl)oxy]-, chloride, (1, 3, 5);Spiro[8azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium], 3-[(hydroxydiphenylacetyl)oxy]-, chloride, (1, 3, 5)"", 'Tox21_112442', '8-alpha-Benziloyloxy-6,10-ethano-5-azoniaspiro(4.5)decane chloride', ""Azoniaspiro(3-alpha-benziloyloxy-nortropan-8,1'-pyrrolidine)-chloride"", 'BDBM50540489', 'MFCD00865254', 's2549', 'AKOS015833209', 'Tox21_112442_1', 'AC-4235', 'CCG-268976', 'TROSPIUM CHLORIDE [ORANGE BOOK]', 'TROSPIUM CHLORIDE [EP MONOGRAPH]', 'TROSPIUM CHLORIDE [USP MONOGRAPH]', 'BCP0726000291', 'SW219146-1', 'T3305', 'I11574', 'EN300-6497322', 'A800884', 'W-108827', 'Q27252312', 'Z1980444595', ""3alpha-Hydroxyspiro(1alphaH,5alphaH-nortropane-8,1'-pyrrolidinium) chloride benzilate"", ""(1S,3R,5R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium chloride"", ""(1S,3S,5R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8lambda5-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium chloride"", ""[(1S,5R)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate chloride"", ""2-hydroxy-2,2-diphenylacetic acid [(1S,5R)-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]yl] ester chloride"", ""3.ALPHA.-HYDROXY-SPIRO(1.ALPHA.H,5.ALPHA.H-NORTROPANE-8,1'-PYRROLIDINIUM) CHLORIDE BENZILATE"", ""rel-(1R,3r,5S)-3-(2-Hydroxy-2,2-diphenylacetoxy)spiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-1'-iumchloride"", ""Spiro (8-azoniabicyclo(3.2.1)octane-8,1'-pyrrolidinium), 3-((hydroxydiphenylacetyl)oxy)-, chloride, (1alpha, 3beta, 5alpha)"", ""Spiro(1-alpha-H,5-alpha-H-nortropane-8,1'-pyrrolidinium), 3-alpha-hydroxy-, chloride, benzilate"", ""SPIRO(8-AZONIABICYCLO(3.2.1)OCTANE-8,1'-PYRROLIDINIUM), 3-((HYDROXYDIPHENYLACETYL)OXY)-, CHLORIDE, (1.ALPHA., 3.BETA., 5.ALPHA.)"", ""Spiro(8-azoniabicyclo(3.2.1)octane-8,1'-pyrrolidinium, 3-((hydroxydiphenylacetyl)oxy)-, chloride, (1alpha,3beta,5alpha)-"", 'Trospium', 'Trospium (chloride)', '10405-02-4']"	392.22202	3.660280000000003	positive	mcebio	pluskal_mce_1D3_B10_id
FUWUEFKEXZQKKA-UHFFFAOYSA-N	FUWUEFKEXZQKKA	CC(C)c1cc(=O)c(O)ccc1	CC(C)c1cc(=O)c(O)ccc1	hinokitiol	['hinokitiol', '499-44-5', 'beta-Thujaplicin', '4-Isopropyltropolone', 'Hinokitol', 'beta-Thujaplicine', 'Isopropyltropolone', 'THUJAPLICIN, BETA', 'Tropolone, 4-isopropyl-', '.beta.-Thujaplicin', 'beta-Isopropyltropolon', '2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one', '2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-', '2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one', 'beta-Isopropyltropolone', '.beta.-Isopropyltropolon', 'NSC 18804', '.beta.-Thujaplicine', '2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one', '2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one', 'NSC18804', 'CHEMBL48310', 'MLS001048906', '2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one', 'Hinokitiol 4-Isopropyltropolone', 'U5335D6EBI', '2-Hydroxy-4-isopropyl-2,4,6-cyclohepta-2,4,6-trien-1-one', 'CHEBI:10447', 'MFCD00040180', 'NSC-18804', 'SMR000387099', '2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-4-ISOPROPYL-', '|A-Thujaplicin', '2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trien-1-one', '?-Thujaplicin', 'EINECS 207-880-7', 'BRN 2045206', 'UNII-U5335D6EBI', 'b-Thujaplicin', 'AI3-28398', '|A-thujaplici', 'beta -thujaplicin', 'beta -thujaplicine', '6-Isopropyl-tropolon', 'Thujaplicin, .beta.', '2-hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one', '4-isopropyl-tropolone', 'beta -isopropyltropolon', 'beta-Thujaplicin, 99%', '4(6)-Isopropyltropolone', 'HINOKITIOL [INCI]', 'NCIMech_000141', 'cid_3611', 'HINOKITIOL [WHO-DD]', 'BSPBio_001025', 'KBioGR_000365', 'KBioSS_000365', '4-08-00-00488 (Beilstein Handbook Reference)', 'BIDD:ER0491', 'SCHEMBL158795', 'SPECTRUM1505160', '2-hydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one', 'DTXSID6043911', 'BDBM79632', 'FUWUEFKEXZQKKA-UHFFFAOYSA-', 'KBio2_000365', 'KBio2_002933', 'KBio2_005501', 'KBio3_000709', 'KBio3_000710', 'WLN: L7VJ BQ DY1&1', '.BETA.-THUJAPLICIN [MI]', 'AMY3994', 'Bio2_000343', 'Bio2_000823', 'HMS1362C07', 'HMS1792C07', 'HMS1990C07', 'HMS2269D23', 'HMS3403C07', 'HY-B2230', 'BBL036671', 'BDBM50330794', 'CCG-35378', 's4771', 'STL559050', 'AKOS015895184', 'AKOS037515521', 'CS-7724', 'KS-5297', 'IDI1_002098', 'QTL1_000044', 'NCGC00094565-01', 'NCGC00094565-02', 'NCGC00094565-03', 'NCGC00094565-04', 'NCGC00094565-05', 'NCGC00179338-01', 'NCI60_001565', 'SY052139', 'DB-051705', 'H0142', 'NS00003151', 'C09904', 'C75327', 'D04876', 'EN300-222362', 'beta-Thujaplicin, SAJ special grade, >=99.0%', '2-Hydroxy-4-isopropyl-2,6-cycloheptatrien-1-one', '2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trienone', 'A923788', 'SR-01000737397', '2,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-', '2-hydroxy-4-isopropyl-cyclohepta2,4,6-trien-1-one', 'J-521461', 'Q2705171', 'SR-01000737397-2', '2-Hydroxy-4-isopropyl-2,4, 6-cycloheptatrien-1-one', 'BRD-K37691127-001-02-2', '2-hydroxy-6-propan-2-yl-1-cyclohepta-2,4,6-trienone', '2-oxidanyl-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one', 'Z1255485978', '2,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-', '(2E,4Z,6Z)-2-hydroxy-4-isopropylcyclohepta-2,4,6-trienone', '2-Hydroxy-4(6)-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 9CI', 'InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)', 'ss-Thujaplicine', 'FT-0603426', '2-Hydroxy-6-isopropyl-2,4,6-cycloheptene-1-one', 'β-Thujaplicin', 'hinokitiol', 'Hinokitiol', '499-44-5']	164.08373	2.25857	positive	mcebio	pluskal_mce_1D3_B10_id
BSJMWHQBCZFXBR-UHFFFAOYSA-N	BSJMWHQBCZFXBR	O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1	O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1	ATOVAQUONE	['ATOVAQUONE', '95233-18-4', 'Mepron', 'Wellvone', 'Acuvel', 'cis-Atovaquone', 'Atavaquone', '566C80', '137732-39-9', '94015-53-9', 'Mepron (antipneumocystic)', '566C', 'BW 566C', '3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione', 'Atovaquone (Atavaquone)', '2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone', '2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', '2-(TRANS-4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-HYDROXY-1,4-NAPHTHALENEDIONE', 'F1W7QUV0KI', 'NSC-759582', 'Y883P1Z2LT', 'CIS-ATOVAQUONE (RACEMIC)', 'DTXSID7022629', '2-(4-(4-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone', 'CHEBI:575568', '2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione', 'NCGC00016961-01', 'Atovaquone 100 microg/mL in Acetonitrile', '2-(4-(4-Chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'CAS-95233-18-4', '2-[trans-4-(4-Chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthalenedione', 'trans-2-[4-(4-Chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthalenedione', '1,4-Naphthalenedione, 2-(4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-, trans-', '2-((1r,4r)-4-(4-chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'DTXCID602629', '2-(cis-4-(4-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthalenedione', '2-[trans-4-(p-Chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', 'cis-2-(4-(4-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone', '1,4-Naphthalenedione, 2-(cis-4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-', '2-(trans-4-(4-chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'DRG-0084', 'BW 566C-80', 'Mepron (TN)', 'BW-A 566C', 'HSDB 7083', 'SR-05000001438', 'BW-566C-80', 'atovacuona', 'CRL-8131 & Atovaquone', 'UNII-Y883P1Z2LT', 'Atovaquona', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', 'Atovaquone & Interleukin 12', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-naphthalene-1,4-dione', 'Cis-2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', 'trans-2-(4-(4-chlorophenyl) cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'ATO & IL-12', 'Atovaquone; 2-[trans-4-(4-Chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione; 566C80', 'Atovaquone [USAN:USP:INN:BAN]', 'Atovaquone- Bio-X', 'BW 566C80', 'Spectrum_001743', 'starbld0018905', 'ATOVAQUONE [MI]', 'SpecPlus_000686', 'ATOVAQUONE [INN]', 'ATOVAQUONE [JAN]', 'Prestwick0_000534', 'Prestwick1_000534', 'Prestwick2_000534', 'Prestwick3_000534', 'Spectrum2_001665', 'Spectrum3_000991', 'Spectrum4_001117', 'Spectrum5_001382', 'UNII-F1W7QUV0KI', 'ATOVAQUONE [HSDB]', 'ATOVAQUONE [USAN]', 'ATOVAQUONE [VANDF]', 'ATOVAQUONE [MART.]', 'ATOVAQUONE [USP-RS]', 'ATOVAQUONE [WHO-DD]', 'SCHEMBL21694', 'SCHEMBL21695', 'Atovaquone (JAN/USP/INN)', 'BSPBio_000547', 'BSPBio_002681', 'KBioGR_001594', 'KBioSS_002223', 'MLS002153863', 'BIDD:GT0849', 'DivK1c_006782', 'SCHEMBL637069', 'SPECTRUM1504210', 'SPBio_001849', 'SPBio_002468', 'BPBio1_000603', 'CHEMBL222334', 'CHEMBL471792', 'CHEMBL519462', 'GTPL9695', 'SCHEMBL1542719', 'SCHEMBL1649508', 'SCHEMBL9975142', 'SCHEMBL9975229', 'ATOVAQUONE [ORANGE BOOK]', 'Atovaquone, >=98% (HPLC)', 'Atovaquone for system suitability', 'CHEBI:95346', 'KBio1_001726', 'KBio2_002223', 'KBio2_004791', 'KBio2_007359', 'KBio3_001901', 'ATOVAQUONE [EP MONOGRAPH]', 'DTXSID20916694', 'KUCQYCKVKVOKAY-CTYIDZIISA-N', 'KUCQYCKVKVOKAY-OTVXOJSOSA-N', 'ATOVAQUONE [USP MONOGRAPH]', 'BDBM192009', 'HMS1569L09', 'HMS1922F19', 'HMS2089M14', 'HMS2093C10', 'HMS2096L09', 'HMS2235N08', 'HMS3369N09', 'HMS3651N20', 'HMS3713L09', 'Pharmakon1600-01504210', 'AMY15339', 'BCP09477', 'MALARONE COMPONENT ATOVAQUONE', 'Tox21_110714', '3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-naphthalene-1,2-dione', 'CCG-39090', 'FD7252', 'MFCD00889188', 'NSC759582', 's3079', 'trans-2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', '1,4-Naphthalenedione, 2-(trans-4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-dihydronaphthalene-1,4-dione', 'AKOS005567953', 'AKOS015895691', 'AKOS015961933', 'Tox21_110714_1', 'ATOVAQUONE COMPONENT OF MALARONE', 'BW-556C-80', 'CCG-220534', 'DB01117', 'NSC 759582', 'NCGC00016961-02', 'NCGC00016961-03', 'NCGC00016961-04', 'NCGC00016961-06', 'NCGC00016961-07', 'NCGC00016961-11', 'NCGC00095113-01', 'NCGC00095113-02', 'AC-30251', 'AS-12809', 'BA164228', 'HY-13832', 'SMR001233220', 'SBI-0052893.P002', 'AB00513855', 'FT-0602868', 'NS00010018', 'NS00077594', 'SW219222-1', 'MALARONE PEDIATRIC COMPONENT ATOVAQUONE', 'C06835', 'D00236', 'EN300-120639', 'EN300-731648', 'F18448', 'AB00053222-03', 'AB00053222_04', 'AB00053222_05', 'ATOVAQUONE COMPONENT OF MALARONE PEDIATRIC', 'A853147', 'Q418179', 'SR-05000001438-1', 'SR-05000001438-2', 'SR-05000001438-4', 'SR-05000001438-5', 'Z2588038997', '2-[4-(4-chlorophenyl)cyclohexy]-3-hydroxy-1,4-naphthoquinone', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-napthoquinone', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1.4-naphthoquinone', '3-[4-(p-chlorophenyl)cyclohexyl]-4-hydroxy-1,2-naphthoquinone', '1,2-Naphthalenedione, 3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-', '1,4-Naphthalenedione, 2-(4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-', '2-[4-(4-Chlorophenyl)cyclohexyl]-3-hydroxynaphthoquinone, trans-', '3-[4-(4-Chlorophenyl)cyclohexyl]-4-hydroxy-1,2-naphthalenedione', '2-(cis-4-(4-Chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'cis -2-(4-(4-chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', '2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione', 'cis-2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone; Atovaquone Related Compound A (USP); Atovaquone Imp. B (EP); 296C85; USP Atovaquone Related Compound A; GR 261266X', '1329792-63-3', '1,4-Naphthalenedione, 2-[cis-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione', 'Atovaquone-[d5]', 'Atovaquone EP Impurity B', 'STK636160', 'A13708', '2-Hydroxy-3-[4-(4-chlorophenyl)cyclohexyl]-1,4-naphthoquinone', 'ATOVAQUONE', 'Atovaquone', '95233-18-4']	366.102272	5.184370000000004	negative	mcebio	pluskal_mce_1D3_B10_id
RNOAOAWBMHREKO-QFIPXVFZSA-N	RNOAOAWBMHREKO	C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1	C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1	Zanubrutinib	['Zanubrutinib', '1691249-45-2', 'Brukinsa', 'BGB-3111', 'AG9MHG098Z', 'Zanubrutinib [INN]', 'Zanubrutinib [USAN]', 'BGB3111', 'UNII-AG9MHG098Z', '1691249-45-2 (S-isomer)', '(7S)-2-(4-Phenoxyphenyl)-7-(1-(prop-2-enoyl)piperidin-4-yl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide', '(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide', '(7S)-2-(4-PHENOXYPHENYL)-7-[1-(PROP-2-ENOYL)PIPERIDIN-4-YL]-4H,5H,6H,7H-PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE', '(S)-7-(1-Acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Pyrazolo(1,5-a)pyrimidine-3-carboxamide, 4,5,6,7-tetrahydro-7-(1-(1-oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-, (7S)-', 'compound 27b (US9447106)', 'compound 27b [US9447106]', '(7S)-4,5,6,7-Tetrahydro-7-[1-(1-oxo-2-propen-1-yl)-4-piperidinyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'zanubrutinibum', 'Brukinsa (TN)', '(7S)-2-(4-Phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide', '(S)-7-(1-acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide', 'BTK-InhB', 'ZANUBRUTINIB [MI]', 'Zanubrutinib (USAN/INN)', 'Zanubrutinib [USAN:INN]', 'BGB-3111(Zanubrutinib)', 'Zanubrutinib (BGB-3111)', 'ZANUBRUTINIB [WHO-DD]', 'GTPL9861', 'CHEMBL3936761', 'SCHEMBL17842597', 'BDBM250082', 'C27H29N5O3', 'DTXSID701026208', 'ZANUBRUTINIB [ORANGE BOOK]', 'BCP29110', 'EX-A3602', 'NSC823807', 's8791', 'AKOS032944849', 'AT18252', 'DB15035', 'HY-101474A', 'NSC-823807', 'US9447106, 27b (peak 2)', 'BS-15529', 'BZ168474', 'PD077832', 'CS-0021869', 'D11422', 'BGB-3111; BGB 3111; BGB3111', 'A934931', 'EN300-22831096', '1651179-04-2', '7-(1-acryloyl-4-piperidinyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide', 'Zanubrutinib', 'Zanubrutinib', '1691249-45-2']	471.22704	2.4824400000000004	positive	mcebio	pluskal_mce_1D3_B10_id
WWONFUQGBVOKOF-UHFFFAOYSA-N	WWONFUQGBVOKOF	O=C(NS(=O)(=O)c1ccc(Br)s1)c1c(Cl)cc(Cl)cc1	O=C(NS(=O)(=O)c1ccc(Br)s1)c1c(Cl)cc(Cl)cc1	Tasisulam	['Tasisulam', '519055-62-0', 'LY573636', 'N-(2,4-Dichlorobenzoyl)-5-bromothiophene-2-sulfonamide', 'Tasisulam [INN]', 'LY 573636', 'LY-573636', 'Tasisulam (sodium)', '1YC4W9MSLJ', 'Tasisulam(LY573636)', 'N-((5-BROMOTHIOPHEN-2-YL)SULFONYL)-2,4-DICHLOROBENZAMIDE', 'LY 573636 (sodium)', 'N-(5-bromothiophen-2-yl)sulfonyl-2,4-dichlorobenzamide', 'N-(5-bromothiophen-2-ylsulfonyl)-2,4-dichlorobenzamide', 'N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide', '519055-63-1', 'UNII-1YC4W9MSLJ', 'TASISULAM [WHO-DD]', 'Tasisulam (LY573636)', 'SCHEMBL1581371', 'CHEMBL2110587', 'DTXSID20199869', 'HMS3653O12', 'BCP05154', 'EX-A1367', 'MFCD11973637', 's7326', 'AKOS027250790', 'BCP9000890', 'CCG-268827', 'DB11941', 'SB19401', 'NCGC00386305-05', 'AC-32975', 'AS-38576', 'HY-14804', 'CS-0003569', 'FT-0763021', 'NS00069285', 'SW219181-1', 'EN300-6492968', 'J-522818', 'Q27253184', 'Z442229142', 'Benzamide, N-((5-bromo-2-thienyl)sulfonyl)-2,4-dichloro-', 'P7M', 'DB-071449', 'Tasisulam', 'Tasisulam', '519055-62-0']	412.834953	3.773380000000001	negative	mcebio	pluskal_mce_1D3_B10_id
YQEMAEKYNNOCBY-IEMDQPGHSA-N	YQEMAEKYNNOCBY	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Gracillin	"['Gracillin', '19083-00-2', 'CHEBI:5528', ""(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", ""2-[5-Hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", 'beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-', 'CCRIS 4124', 'NSC 698787', 'Diosgenyl rhamnopyranosyl-1-2-(glucopyranosyl-1-3)glucopyranoside', 'CHEMBL500045', 'SCHEMBL4661659', 'DTXSID301031114', 'HY-N0706', 's3915', 'AKOS032962645', 'CCG-270556', 'CS-5792', 'AS-74972', 'beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-', 'C08901', 'Q1541130', 'MFCD28978176', 'Gracillin', 'Gracillin', '19083-00-2']"	884.476951	0.2141000000000075	both	mcebio	pluskal_mce_1D3_B10_id
UXQDWARBDDDTKG-UHFFFAOYSA-N	UXQDWARBDDDTKG	CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2	CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2	Tromantadine	['Tromantadine', '53783-83-8', 'Tromantadine [INN:DCF]', 'N-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]acetamide', 'H191JFG8WA', 'N-1-Adamantyl-2-(2-(dimethylamino)ethoxy)acetamide', 'Tromantadine (INN)', 'TROMANTADINE [INN]', 'Tromantadinum [Latin]', 'tromantadin', 'Tromantadina', 'Tromantadinum', 'Tromantadinum [INN-Latin]', 'Tromantadina [INN-Spanish]', 'N-1-Adamantyl-2-[2-(dimethylamino)ethoxy]acetamide', 'EINECS 258-770-0', 'UNII-H191JFG8WA', 'N-(Adamantan-1-yl)-2-(2-(dimethylamino)ethoxy)acetamide', 'N-(adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]acetamide', 'N-1-Adamantyl-2-((2-dimethylamino)ethoxy)acetamide', 'TROMANTADINE [II]', 'TROMANTADINE [MI]', '2-(2-(Dimethylamino)ethoxy)-N-tricyclo(3.3.1.13,7)dec-1-ylacetamide', 'N-(Tricyclo(3.3.1.1(3,7))decyl)-2-(2-dimethylaminoethoxy)acetamid', 'Acetamide, 2-(2-(dimethylamino)ethoxy)-N-tricyclo(3.3.1.13,7)dec-1-yl-', 'SCHEMBL148486', 'TROMANTADINE [WHO-DD]', 'N-(1-adamantyl)-2-(2-dimethylaminoethyloxy)acetamide', 'CHEMBL3085149', 'CHEMBL3989506', 'DTXSID00202062', 'CHEBI:135163', 'HY-U00124', '2-(2-(Dimethylamino)ethoxy)-N-tricyclo(3.3.1.1(3,7))dec-1-ylacetamide', 'AKOS030573341', 'CS-7161', 'DB13288', 'NS00005906', 'D07199', 'EN300-22285451', 'Q4463719', '41544-24-5', 'Tromantadine (hydrochloride)', 'Tromantadine hydrochloride', 'Tromantadine HCl', 'H09LUS437B', 'Virumerz', 'Viruserol', 'Viru-merz', 'Acetamide, 2-[2-(dimethylamino)ethoxy]-N-tricyclo[3.3.1.13,7]dec-1-yl-, hydrochloride (1:1)', 'Tromantadin hydrochlorid', 'UNII-H09LUS437B', 'EINECS 255-434-5', 'Viru-Merz (TN)', 'SCHEMBL1376070', 'DTXSID30194406', 'HY-U00124B', 'TROMANTADINE HYDROCHLORIDE [MI]', 'MS-24675', 'TROMANTADINE HYDROCHLORIDE [MART.]', 'TROMANTADINE HYDROCHLORIDE [WHO-DD]', 'CS-0116392', 'D08652', 'T-7400', 'Q27279404', 'N-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]acetamide;hydrochloride', 'N-1-ADAMANTYL-2-(2-DIMETHYLAMINOETHOXY)ACETAMIDE HYDROCHLORIDE', '2-(2-(Dimethylamino)ethoxy)-N-tricyclo(3.3.1.13,7)dec-1-ylacetamide monohydrochloride', '2-(2-DIMETHYLAMINOETHOXY)-N-(TRICYCLO(3.3.1.13,7)(DEC-1-YL)ACETAMIDE HYDROCHLORIDE', 'Tromantadine', 'Tromantadine (hydrochloride)', '41544-24-5']	280.215078	1.6495999999999993	positive	mcebio	pluskal_mce_1D3_B11_id
HAYLVXFWJCKKDW-IJTBWITGSA-N	HAYLVXFWJCKKDW	O=c1cc(-c2ccccc2)oc2cc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(O)c(O)c12	O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12	Oroxin B	['Oroxin B', '114482-86-9', 'Baicalin-7-diglucoside', '5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', 'baicalein-7-o-diglucoside', 'Baicalein-7-O-gentiobioside', 'Baicalein 7-O-diglucoside', 'DTXSID501312120', 'Oroxin B, >=98% (HPLC)', 'HY-N1435', 'MFCD22125002', 's9190', 'AKOS030573619', 'CCG-270173', 'AC-34476', 'CS-0016867', '5,6-Dihydroxy-2-phenyl-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '5,6-DIHYDROXY-2-PHENYL-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}CHROMEN-4-ONE', '5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 6-O--D-glucopyranos yl--D-glucopyranoside', 'Oroxin B', 'Oroxin B', '114482-86-9']	594.15847	-3.421679999999998	both	mcebio	pluskal_mce_1D3_B11_id
XEMVQWDHRXAQNR-YVEJFGEMSA-N	XEMVQWDHRXAQNR	CC1CCC2(OC1)OC1CC3(O)C4CC=C5CC(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C	Cixiophiopogon A	"['Cixiophiopogon A', '288143-27-1', ""(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-2,8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"", 'HY-N2175', 'AKOS037515158', 'MS-31649', 'CS-0019484', 'Ophiogenin 3-O-|A-L-rhamnopyranosyl(1 inverted exclamation marku2)[|A-D-xylopyranosyl(1 inverted exclamation marku3)]-|A-D-glucopyranoside', 'Ophiogenin 3-O-alpha-L-rhamnopyranosyl(1-2)[beta-D-xylopyranosyl(1-3)]-beta-D-glucopyranoside', 'Cixiophiopogon A', 'Cixiophiopogon A', '288143-27-1']"	886.456215	-0.9169999999999904	both	mcebio	pluskal_mce_1D3_B11_id
XQXPVVBIMDBYFF-UHFFFAOYSA-N	XQXPVVBIMDBYFF	O=C(O)Cc1ccc(O)cc1	O=C(O)Cc1ccc(O)cc1	4-hydroxyphenylacetic acid	['4-hydroxyphenylacetic acid', '156-38-7', '2-(4-hydroxyphenyl)acetic acid', 'p-hydroxyphenylacetic acid', '(4-Hydroxyphenyl)acetic acid', 'benzeneacetic acid, 4-hydroxy-', '4-Hydroxybenzeneacetic acid', '4-hydroxyphenylacetate', '(p-Hydroxyphenyl)acetic acid', 'Parahydroxy phenylacetic acid', '4-Carboxymethylphenol', 'Acetic acid, (p-hydroxyphenyl)-', 'p-hydroxyphenylacetate', 'MFCD00004347', 'Parahydroxy phenylacetate', '3J9SHG0RCN', 'p-Hydroxyphenyl acetic acid', '4-hydroxyphenyl-acetic acid', '4-Hydroxyphenylaceticacid', 'CHEMBL1772', '(4-hydroxy-phenyl)-acetic acid', 'CHEBI:18101', 'NSC-25066', 'NSC-27460', '4-hydroxybenzeneacetate', '4HP', '(p-hydroxyphenyl)acetate', '2-[4-(hydroxy)phenyl)acetic acid', '4-HPA', '4-Hydroxyphenyl acetic acid', '2-(4-(HYDROXY)PHENYL)ACETIC ACID', '4-(Carboxymethyl)phenol', 'EINECS 205-851-3', 'UNII-3J9SHG0RCN', 'NSC 25066', 'BRN 1448766', '4-hydroxy phenyl acetic acid', 'AI3-17755', '3pcg', 'HPAA', 'Parahydroxyphenylacetate', '1ai6', '4-Hydroxy-Benzeneacetate', '4-hydroxyphenyacetic acid', '4-hydroxyphenylactic acid', '4-hyroxyphenylacetic acid', '(p-hydroxyphenyl)-Acetate', 'ChemDiv3_005483', 'bmse000455', '4- hydroxyphenylacetic acid', '4-hydroxy-phenylacetic acid', '4-hydroxyphenylethanoic acid', '(4-hydroxy-phenyl)-acetate', 'p-hydroxy phenyl acetic acid', '4-Hydroxy-Benzeneacetic acid', '4-Hydroxybenzene acetic acid', 'SCHEMBL75700', '4-hydroxy-phenyl acetic acid', '4-10-00-00543 (Beilstein Handbook Reference)', 'MLS001066398', '(p-hydroxyphenyl)-Acetic acid', '(4-hydroxyphenyl) acetic acid', '(4-hydroxyphenyl)-acetic acid', '(4-hydroxyphenyl)ethanoic acid', 'Acetic acid, 4-hydroxyphenyl-', '(4-Hydroxy-phenyl)-essigsaeure', '4-Hydroxyphenylacetic Acid,(S)', 'DTXSID5059745', '4-Hydroxyphenylacetic acid, 98%', 'HMS1488J05', 'HMS2760I07', 'CS-D1503', 'HY-N1902', 'NSC25066', 'NSC27460', 'AC7824', 'BBL027456', 'BDBM50339586', 's4863', 'STL377918', 'AKOS000277614', 'AM84511', 'CCG-266227', 'PS-5568', 'IDI1_023393', 'AC-10104', 'SMR000020068', 'SY004128', 'DB-043314', 'EU-0016214', 'H0290', 'NS00006155', 'EN300-18714', 'C00642', 'H-7100', 'A809742', 'AM-814/41090691', 'Q4637160', 'Z89269462', '2-(4-Hydroxyphenyl)acetic acidP-hydroxybenzeneacetic acid', '4-Hydroxyphenylacetic acid, Vetec(TM) reagent grade, 98%', 'B977C251-72C6-4D13-AD85-937DCA3E6AF2', 'InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11', 'FT-0618732', '4-hydroxyphenylacetic acid', '4-Hydroxyphenylacetic acid', '156-38-7']	152.047344	0.5021800000000001	missing	mcebio	pluskal_mce_1D3_B11_id
PWVXXGRKLHYWKM-LJQANCHMSA-N	PWVXXGRKLHYWKM	CN1CCCC1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2	CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2	Eletriptan	['Eletriptan', '143322-58-1', 'Relpax', 'eletriptanum', 'UK 116044', 'UK-116044', 'CHEBI:50922', 'UNII-22QOO9B8KI', 'UK-116,044', '22QOO9B8KI', 'Eletriptan (INN)', 'DTXSID9046861', 'UK-116044-04', 'UK-116044-04 FREE BASE', '3-(((R)-1-Methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)indole', 'UK-116,044-04 FREE BASE', '(R)-3-((1-methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole', '1H-Indole, 3-(((2R)-1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)ethyl)-', 'DTXCID7026861', '5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole', 'NCGC00181130-01', 'ELETRIPTAN [INN]', 'Eletriptan [INN:BAN]', '3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-5-[2-(phenylsulfonyl)ethyl]-1H-indole', '5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole', '(R)-3-((1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole', 'UK-116,044-04 [as hydrobromide]', 'CAS-143322-58-1', 'UK-116,044-04 [AS HYDROBROMIDE)', '3-(((2R)-1-methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole', 'ELETRIPTAN [MI]', 'ELETRIPTAN [VANDF]', 'GTPL40', 'CHEMBL1510', 'ELETRIPTAN [WHO-DD]', 'SCHEMBL26719', 'N02CC06', 'HY-A0039', 'Tox21_112737', 'BDBM50103594', 'AKOS005145842', 'AKOS015851019', 'Tox21_112737_1', 'AC-3397', 'AM84392', 'DB00216', 'UK-116044-04 [As Hydrobromide)', 'NCGC00181130-02', 'NCGC00181130-04', 'NCGC00181130-06', 'CS-0006741', 'NS00002572', 'D07887', 'EN300-25323635', 'Q415032', 'J-510369', '(R)-5-(2-Phenylsulfonylethyl)-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole', '3-(N-methyl-2(R)-pyrrolidinylmethyl)-5-(2-phenylsulphonylethyl)-1H-indole', '(R)-5-(2-benzenesulphonylethyl)-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole', '3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(2-phenylsulfonylethyl)-1H-indole', '3-{[1-methylpyrrolidin-2(R)-yl]methyl}-5-(2-phenylsulphonylethyl)-1H-indole', '177834-92-3', 'Eletriptan (hydrobromide)', 'Eletriptan hydrobromide', 'Eletriptan HBr', 'Eletriptan Hydrobromide [USAN]', '(R)-3-((1-Methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole hydrobromide', 'eletriptan monohydrobromide', 'UK 116044-04', 'CHEBI:61176', 'M41W832TA3', 'UK-116,044-04', '(R)-3-((1-Methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole monohydrobromide', '5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;hydrobromide', 'NSC-759258', '5-[2-(phenylsulfonyl)ethyl]-3-[(2R)-pyrrolidin-2-ylmethyl]-1H-indole hydrobromide', 'C22H26N2O2S.HBr', 'UNII-M41W832TA3', '3-(((R)-1-Methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)indole, monohydrobromide', '3-[[(R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]indole, monohydrobromide', 'Relpax (TN)', 'SCHEMBL317370', 'CHEMBL1201003', 'DTXSID001016113', 'HY-A0010', 'Eletriptan hydrobromide (JAN/USAN)', 'ELETRIPTAN HYDROBROMIDE [MI]', 'Tox21_500408', 'ELETRIPTAN HYDROBROMIDE [JAN]', 'HB1775', 'MFCD08141806', 's3180', 'AKOS024262728', 'AC-3398', 'BCP9000640', 'CCG-221712', 'CS-0379', 'ELETRIPTAN HYDROBROMIDE [MART.]', 'NSC 759258', '3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-1H-indole Hydrobromide', 'ELETRIPTAN HYDROBROMIDE [USP-RS]', 'ELETRIPTAN HYDROBROMIDE [WHO-DD]', 'NCGC00261093-01', 'BS-42146', 'Eletriptan hydrobromide, >=98% (HPLC)', 'ELETRIPTAN HYDROBROMIDE [ORANGE BOOK]', 'SW220149-1', 'D01973', 'J-011323', 'J-520433', 'Q27130865', '3-(N-methyl-2(R)-pyrrolidinyl methyl)-5-[2-(phenyl sulfonyl)ethyl]-1H-indole hydrobromide', '3-(N-Methyl-2(R)-pyrrolidinylmethyl)-5-(2-phenylsulphonylethly)-1H-indole hydrobromide', '3-(N-Methyl-2(R)-pyrrolidinylmethyl)-5-(2-phenylsulphonylethyl)-1H-indole hydrobromide', '3-(N-methyl-2(R)-pyrrolidinylmethyl)-5-[2-(phenyl sulfonyl)ethyl]-1H-indole hydrobromide', '3-{[1-Methylpyrrolidin-2(R)-yl]methyl}-5-(2-phenylsulphonylethyl)-1H-indole hydrobromide', '(r)-3-[(1-methyl-2-pyrrolidinyl) methyl]-5-[2-(phenylsulfonyl) ethyl]-1h-indole monohydrobromide', '1H-Indole, 3-(((2R)-1-methyl-2-pyrrolidinyl))methyl)-5-(2-(phenylsulfonyl)ethyl)-, monohydrobromide', '1H-Indole, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-, hydrobromide (1:1)', '3-[[(2R)-1-Methyl-2-pyrrolidinyl]me thyl]-5-[2-(phenylsulfonyl)ethyl]-1H-indole hydrobromide', '5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-1-ium;bromide', 'Eletriptan', 'Eletriptan (hydrobromide)', '177834-92-3']	382.171499	3.175150000000002	positive	mcebio	pluskal_mce_1D3_B11_id
KDYFGRWQOYBRFD-UHFFFAOYSA-N	KDYFGRWQOYBRFD	O=C(O)CCC(=O)O	O=C(O)CCC(=O)O	succinic acid	['succinic acid', 'butanedioic acid', '110-15-6', 'Amber acid', 'Asuccin', 'Wormwood acid', 'Dihydrofumaric acid', 'Katasuccin', 'Bernsteinsaure', '1,2-Ethanedicarboxylic acid', 'ethylenesuccinic acid', '1,4-Butanedioic acid', 'Wormwood', 'Succinicum acidum', 'Butandisaeure', 'Acidum succinicum', 'Butanedionic acid', 'Kyselina jantarova', 'Butane diacid', 'Ethylene dicarboxylic acid', 'acide succinique', 'Bernsteinsaure [German]', 'Bernsteinsaeure', 'Kyselina jantarova [Czech]', 'HSDB 791', 'acide butanedioique', 'Ammonium succinate', 'NSC 106449', 'UNII-AB6MNQ6J6L', 'AB6MNQ6J6L', 'AI3-06297', 'EINECS 203-740-4', 'MFCD00002789', 'succ', 'NSC-106449', 'BRN 1754069', 'DTXSID6023602', 'E363', 'FEMA NO. 4719', 'CHEBI:15741', 'Butanedioic acid-13C4', 'HOOC-CH2-CH2-COOH', 'Butanedioic acid-1,4-13C2', 'DTXCID303602', 'EC 203-740-4', '4-02-00-01908 (Beilstein Handbook Reference)', 'NSC25949', '1,2 Ethanedicarboxylic Acid', 'SuccinicAcid(IndustrialGrade&FoodGrade)', 'NCGC00159372-02', 'NCGC00159372-04', 'Succinellite', 'Sal succini', 'WLN: QV2VQ', 'SUCCINIC ACID (II)', 'SUCCINIC ACID [II]', 'SIN', 'SUCCINIC ACID (MART.)', 'SUCCINIC ACID [MART.]', 'Succinic Acid; Butanedioic acid', 'Ethylene succinic acid', 'Ethanedicarboxylic acid', 'butandisaure', 'succinic-acid', 'SUCCINIC ACID (USP IMPURITY)', 'SUCCINIC ACID [USP IMPURITY]', 'succinate, 9', 'CAS-110-15-6', 'ADIPIC ACID IMPURITY B (EP IMPURITY)', 'ADIPIC ACID IMPURITY B [EP IMPURITY]', 'Succinic acid [NF]', 'Succinic acid (8CI)', '1,4 Butanedioic Acid', 'Butanedioic acid (9CI)', 'Dihydrofumarate', 'Succinicate', 'Butanedioic acid diammonium salt', '1cze', '1,4-Butanedioate', 'Succinic acid, 6', 'Succinic acid, FCC', 'Succinic Acide,(S)', '1,4-Butandioic Acid', 'Succinic acid, 99%', 'Succinic acid, natural', '4lh2', '1,2-Ethanedicarboxylate', 'suc', 'Succinic acid, ACS grade', 'bmse000183', 'bmse000968', 'CHEMBL576', 'SUCCINIC ACID [MI]', 'SUCCINIC ACID [FCC]', 'A 12084', 'SUCCINIC ACID [HSDB]', 'SUCCINIC ACID [INCI]', 'SUCCINIC ACID [VANDF]', 'GTPL3637', 'SUCCINIC ACID [USP-RS]', 'SUCCINIC ACID [WHO-DD]', 'SUCCINICUM ACIDUM [HPUS]', 'BDBM26121', 'Succinic acid (Butanedioic acid)', 'HMS3885O04', 'HY-N0420', 'STR02803', 'Tox21_111612', 'Tox21_201918', 'Tox21_303247', 'LMFA01170043', 'NSC-25949', 'NSC106449', 's3791', 'Succinic acid, >=99%, FCC, FG', 'Succinic acid, BioXtra, >=99.0%', 'AKOS000118899', 'Tox21_111612_1', 'CCG-266069', 'DB00139', 'NCGC00159372-03', 'NCGC00159372-05', 'NCGC00159372-06', 'NCGC00257092-01', 'NCGC00259467-01', 'Succinic acid, ACS reagent, >=99.0%', 'BP-21128', 'Succinic acid, ReagentPlus(R), >=99.0%', 'CS-0008946', 'FT-0652509', 'FT-0773657', 'NS00002272', 'S0100', 'Succinic acid, p.a., ACS reagent, 99.0%', 'Succinic acid, SAJ first grade, >=99.0%', 'EN300-17990', 'Succinic acid, purum p.a., >=99.0% (T)', 'Succinic acid, SAJ special grade, >=99.5%', '1,4-BUTANEDIOIC ACID  (SUCCINIC ACID)', 'C00042', 'D85169', 'Succinic acid, Vetec(TM) reagent grade, 98%', 'AB01332192-02', 'Q213050', 'SR-01000944556', 'J-002386', 'SR-01000944556-2', 'Z57127453', 'F2191-0239', '37E8FFFB-70DA-4399-B724-476BD8715EF0', 'Succinic acid, certified reference material, TraceCERT(R)', 'Succinic acid, puriss. p.a., ACS reagent, >=99.5% (T)', 'matrix substance for MALDI-MS, inverted exclamation markY99.5%(T)', 'Succinic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8', 'Succinic acid, matrix substance for MALDI-MS, >=99.5% (T), Ultra pure', 'Succinic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.0%', 'Succinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'Succinic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '26776-24-9', 'sodium succinate (anhydrous)', 'Nat.Succinic Acid', 'Succinic Acid (SA)', 'BBL002473', 'STK387105', 'SUCCINIC ACID HIGH PURITY GRADE 2.5KG', 'A14596', 'succinic acid', 'Succinic acid', '110-15-6']	118.026609	-0.0642	missing	mcebio	pluskal_mce_1D3_B11_id
SQKXYSGRELMAAU-UHFFFAOYSA-N	SQKXYSGRELMAAU	Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1	Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1	Imidafenacin	['Imidafenacin', '170105-16-5', 'Uritos', 'Staybla', 'KRP-197', '4-(2-Methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide', 'Imidafenacin [INN]', '4-(2-Methyl-1-imidazolyl)-2,2-diphenylbutanamide', 'ONO-8025', 'XJR8Y07LJO', '4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide', 'KRP-197;ONO-8025', 'KRP 197', 'ONO 8025', 'UNII-XJR8Y07LJO', 'Staybla (TN)', 'Uritos (TN)', 'Imidafenacin (JAN/INN)', 'IMIDAFENACIN [MI]', 'IMIDAFENACIN [JAN]', 'IMIDAFENACIN [MART.]', 'CHEMBL53366', 'IMIDAFENACIN [WHO-DD]', 'SCHEMBL929680', 'DTXSID00870104', 'CHEBI:134720', 'SQKXYSGRELMAAU-UHFFFAOYSA-N', 'HMS3886C04', 'BCP10054', 'EX-A4417', 'HY-B0662', 'MFCD09833703', 's5385', 'AKOS030526649', 'AM84591', 'CCG-267694', 'CS-3681', 'DB09262', 'NCGC00183110-01', 'NCGC00183110-02', 'AS-47648', 'Imidafenacin hydrochloride, >=95% (HPLC)', 'FT-0670290', 'NS00068131', 'D06273', 'F14841', 'A882053', 'L001601', 'J-521484', 'Q6003989', '1H-Imidazole-1-butanamide, 2-methyl-alpha,alpha-diphenyl-', '4-(2-methyl-1-imidazolyl)-2,2-diphenylbutanamide hydrochloride', '2-Methyl-|A,|A-diphenyl-1H-imidazole-1-butanamide hydrochloride', '4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide, AldrichCPR', 'DB-119256', 'KRP-197; ONO-8025', 'Imidafenacin', 'Imidafenacin', '170105-16-5']	319.168462	2.8890900000000013	positive	mcebio	pluskal_mce_1D3_B11_id
MDLAAYDRRZXJIF-UHFFFAOYSA-N	MDLAAYDRRZXJIF	OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	PENFLURIDOL	['PENFLURIDOL', '26864-56-2', 'Semap', '1-(4,4-bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol', 'TLP-607', 'Penfluridolum', 'McN-JR-16,341', 'R-16341', 'Micefal', '1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol', '1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol', 'R 16341', 'NSC-759179', 'CHEMBL47050', '4-Piperidinol, 1-(4,4-bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)-', '25TLU22Q8H', 'DTXSID5049021', 'MCN-JR-16341', 'R 16,341', 'MFCD00866714', '4-Piperidinol, 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-', 'NCGC00165865-01', 'C28H27ClF5NO', 'DTXCID6028947', 'Penfluridolum [INN-Latin]', '1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3(trifluoromethyl)phenyl]-4-piperidinol', '4-Piperidinol,1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-', 'CAS-26864-56-2', 'EINECS 248-074-5', 'BRN 1558826', 'UNII-25TLU22Q8H', 'Longoperidol', 'Penfluridol [USAN:INN:BAN]', '1-(4,4-BIS(P-FLUOROPHENYL)BUTYL)-4-(4-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-4-PIPERIDINOL', '1-[4,4-Bis(p-fluorophenyl)butyl]-4-(4-chloro-.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-4-piperidinol', 'Penfluridol; 1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol; 1-[4,4-bis(p-fluorophenyl)butyl]-4-(4-chloro-?,?,?-trifluoro-m-tolyl)-4-piperidinol; 1-(4,4-bis(4-fluorophenyl)butyl)-4-hydroxy-4-(3-trifluoromethyl-4-chlorophenyl)piperidine; R-16341', 'Semap (TN)', 'PENFLURIDOL [MI]', 'PENFLURIDOL [INN]', 'PENFLURIDOL [JAN]', 'Penfluridol (USAN/INN)', 'PENFLURIDOL [USAN]', 'R16341', 'PENFLURIDOL [MART.]', 'SCHEMBL93939', 'PENFLURIDOL [WHO-DD]', '1-(4,4-Bis(p-fluorophenyl)butyl)-4-(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)-4-piperidinol', '5-21-02-00409 (Beilstein Handbook Reference)', 'MLS004774011', 'CHEBI:92278', 'HMS3264L13', 'HMS3652G22', 'Pharmakon1600-01505691', 'BCP03695', 'HY-B1077', 'Tox21_113546', 'BDBM50026066', 'NSC759179', 'PDSP1_000470', 'PDSP2_000468', 'AKOS005065828', 'Tox21_113546_1', 'BCP9000014', 'CCG-269878', 'CS-4633', 'DB13791', 'KS-5104', 'NSC 759179', 'Penfluridol, >=97% (HPLC), powder', 'NCGC00165865-02', 'NCGC00165865-03', '4-Piperidinol, 1-(4,4-bis(p-fluorophenyl)butyl)-4-(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)-', '4-Piperidinol, 4-(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)-1-(4,4-bis(p-fluorophenyl)butyl)-', 'AC-15413', 'SMR003500704', 'BCP0726000159', 'SBI-0206898.P001', 'NS00002358', 'P2076', 'S4151', 'SW219540-1', 'D02630', 'AB01566919_01', 'A818637', 'L001145', 'SR-05000001779', 'Q2149707', 'SR-05000001779-1', 'W-107147', 'BRD-K15409150-001-01-7', '1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloranyl-3-(trifluoromethyl)phenyl]piperidin-4-ol', '1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-piperidin-4-ol', '1-[4,4-Bis-(4-fluoro-phenyl)-butyl]-4-(4-chloro-3-trifluoromethyl-phenyl)-piperidin-4-ol', '1-[4,4-Bis(p-flurophenyl)butyl]-4-(4-chloro-.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-4-piperidinol', '4-Piperidinol, 4-(4-chloro-.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-1-(4,4-bis(p-fluorophenyl)butyl)-', 'PENFLURIDOL1-[4,4-Bis-(4-fluoro-phenyl)-butyl]-4-(4-chloro-3-trifluoromethyl-phenyl)-piperidin-4-ol', 'ACT03196', 'DB-017683', 'FT-0645031', 'PENFLURIDOL', 'Penfluridol', '26864-56-2']	523.170133	7.313860000000007	both	mcebio	pluskal_mce_1D3_B11_id
BNTAEJNPQLMGDJ-LLVKDONJSA-N	BNTAEJNPQLMGDJ	Cc1nc(N2CCC(O)C2)ncc1-c1c2cn[nH]c2cc(C(F)(F)F)c1	Cc1nc(N2CC[C@@H](O)C2)ncc1-c1c2cn[nH]c2cc(C(F)(F)F)c1	TP-004	['TP-004', '1454299-21-8', 'CHEMBL3799512', '(R)-1-(4-Methyl-5-(6-(trifluoromethyl)-1H-indazol-4-yl)pyrimidin-2-yl)pyrrolidin-3-ol', '(3R)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol', 'SCHEMBL15245426', 'BNTAEJNPQLMGDJ-LLVKDONJSA-N', 'BDBM50167960', 'AKOS040740441', 'CID 89794927', 'MS-25776', 'HY-120868', 'CS-0079401', 'G17395', 'TP-004', 'TP-004', '1454299-21-8']	363.130695	1.6196499999999998	both	mcebio	pluskal_mce_1D3_B11_id
UXCAQJAQSWSNPQ-XLPZGREQSA-N	UXCAQJAQSWSNPQ	Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O	Alovudine	"['Alovudine', '25526-93-6', ""3'-DEOXY-3'-FLUOROTHYMIDINE"", ""3'-Fluoro-3'-deoxythymidine"", 'FddT', 'FddThD', ""3'F-TdR"", ""Thymidine, 3'-deoxy-3'-fluoro-"", '1-((2R,4S,5R)-4-fluoro-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', 'CL 184824', 'PG53R0DWDQ', 'NSC-140025', ""3'-Fluorodeoxythymidine"", 'CL-184824', 'CHEMBL105318', ""3'-Deoxy-3'-fluoro Thymidine"", 'FLT', 'CL 184,824', 'DTXSID4046579', 'MIV-310', '1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', 'CL-184,824', 'DTXCID2026579', ""3'-FddT"", 'Alovudine [USAN:INN]', '1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', 'CAS-25526-93-6', ""3'-FLT"", 'DRG-0097', 'UNII-PG53R0DWDQ', 'NSC 140025', 'BRN 0754299', 'NSC140025', 'NCGC00166256-01', ""3'-Deoxy-3'-18F fluorothymidine"", ""1-(3'-Deoxy-3'-fluoro-beta-D-pentofuranosyl)thymine"", 'ALOVUDINE [INN]', 'Alovudine (USAN/INN)', 'ALOVUDINE [USAN]', '3-Deoxy-3-fluorothymidine', 'ALOVUDINE [WHO-DD]', 'SCHEMBL133722', 'CHEBI:177762', 'UXCAQJAQSWSNPQ-XLPZGREQSA-N', 'HY-B1516', 'Tox21_112376', 'BDBM50132287', 'MFCD00056058', 's6848', ""3'-Deoxy-3'-fluorothymidine, 97%"", 'AKOS015917785', 'Tox21_112376_1', 'DB06198', ""3''-Fluoro-2'',3''-dideoxythymidine"", 'NCGC00166256-02', ""3'-Fluoro-3'-deoxythymidine (Alovudine)"", 'AS-60404', 'CS-0013305', 'NS00068737', 'D02830', 'A817893', 'Q4734671', '1-(3-fluoro-2,3-dideoxy-beta-D-erythro-pentofuranosyl)thymine', '1-[(2R,4S,5R)-4-luoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', '1-((2R,5R)-4-Fluoro-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', ""3'-Fluorothymidine"", ""3'-Deoxy-3'-fluorothymidine(ALOVUDINE)"", 'Alovudine', ""3'-Fluoro-3'-deoxythymidine"", '25526-93-6']"	244.085935	1.20799	negative	mcebio	pluskal_mce_1D3_B11_id
OLZAGZCCJJBKNZ-SYLRKERUSA-N	OLZAGZCCJJBKNZ	O=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	Helicid	['Helicid', '80154-34-3', 'Helicide', '4-(((2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde', '4-Formylphenyl beta-D-Allopyranoside', '4-FORMYLPHENYL B-D-ALLOPYRANOSIDE', 'CHEMBL201358', '4-(BETA-D-ALLOPYRANOSYLOXY)-BENZALDEHYDE', '4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde', 'Hilicidum', '4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzaldehyde', 'Benzaldehyde, 4-(b-D-allopyranosyloxy)-', 'Helicid,(S)', 'SCHEMBL17822698', 'CHEBI:189486', 'HMS3885A06', 'HY-N0343', '4-formylphenyl-O-b-d-allopyranoside', 'BDBM50177404', 'MFCD00210992', 's3797', '4-beta-D-Allopyranosyloxy)benzaldehyde', 'AKOS025310966', 'CCG-267289', '4-(beta-D-Allopyranosyloxy)benzaldehyde', 'AS-30535', 'CS-0008901', 'F0542', 'A839856', 'Helicide; Helicidum;4-Formylphenyl--D-allopyranoside', '4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)benzaldehyde', '4-Formylphenyl ss-D-Allopyranoside', 'Helicide; Helicidum; 4-Formylphenyl-β-D-allopyranoside', 'Helicid', 'Helicid', '80154-34-3']	284.089603	-1.83932	negative	mcebio	pluskal_mce_1D3_B12_id
FPCCSQOGAWCVBH-UHFFFAOYSA-N	FPCCSQOGAWCVBH	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	Ketanserin	['Ketanserin', '74050-98-9', 'Ketanserin tartrate', 'Ketanserinum', 'Ketaserin', 'Ketanserina', 'Ketanserine', '3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)quinazoline-2,4(1H,3H)-dione', 'R-41468', 'R-41,468', 'R 41468', '[3H]-Ketanserin', '3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione', 'CHEMBL51', '3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2,4-(1H,3H)-quinazolinedione', '97F9DE4CT4', 'CHEBI:6123', 'DTXSID3023188', '3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione', 'Perketan', 'Serepress', '[3H]ketanserin', '2,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-', 'MFCD00083392', 'NSC-758959', 'NCGC00021146-06', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione', '3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione', '2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-', 'C22H22FN3O3', 'Ketanserine [INN-French]', 'Ketanserinum [INN-Latin]', 'Ketanserina [INN-Spanish]', 'DTXCID103188', 'Perketal', 'Serefrex', 'Taseron', '83846-83-7', 'Vulketan Gel', '3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-quinazolinedione', '3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione', 'CAS-74050-98-9', 'R 41,468', 'Ketanserin (USAN/INN)', 'EINECS 277-680-2', 'UNII-97F9DE4CT4', 'Kentanserin', 'Ketanserin [USAN:INN:BAN]', 'R-41-468', '3-[2-[4-(p-Fluorobenzoyl)piperidino]ethyl]-2,4-(1H,3H)-quinazolinedione', '3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H,3H)-quinazolinedione', 'Tocris-0908', 'KETANSERIN [MI]', 'KETANSERIN [INN]', 'Spectrum2_001713', 'KETANSERIN [USAN]', 'Ketanserin (Vulketan Gel)', 'Biomol-NT_000096', 'GTPL88', '3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)-ethyl)quinazoline-2,4(1H,3H)-dione', 'KETANSERIN [MART.]', 'KETANSERIN [WHO-DD]', 'R41,468', 'SCHEMBL34294', 'GTPL197', 'MLS006010073', 'SPECTRUM1505346', 'SPBio_001726', 'BPBio1_001356', 'BDBM21395', 'HMS1923O11', 'HMS2090H18', 'HMS2094I03', 'HMS3655H14', 'HMS3887G17', 'Pharmakon1600-01505346', 'Tox21_110865', 'CCG-39512', 'NSC758959', 'PDSP1_000639', 'PDSP2_000634', 's2232', 'AKOS015895130', 'Tox21_110865_1', 'AC-2024', 'CS-6055', 'DB12465', 'GS-3601', 'SDCCGSBI-0051158.P004', '(+)-3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione', '3-(2-{4-[(4-fluorophenyl)carbonyl]piperidin-1-yl}ethyl)quinazoline-2,4(1H,3H)-dione', 'NCGC00021146-01', 'NCGC00021146-02', 'NCGC00021146-03', 'NCGC00021146-04', 'NCGC00021146-05', 'NCGC00021146-07', 'NCGC00021146-08', 'NCGC00021146-09', 'NCGC00021146-12', 'NCGC00021146-22', 'NCGC00024865-01', 'NCGC00024865-02', 'NCGC00024865-03', 'NCGC00024865-04', 'NCGC00024865-05', 'HY-10562', 'SMR001550601', 'SY053064', 'SBI-0051158.P003', 'FT-0630827', 'FT-0653664', 'K0051', 'NS00001319', 'SW196882-3', 'C07464', 'D02363', 'A838000', 'L000764', 'Q415997', 'R41 468', 'W-104435', 'BRD-K49671696-001-02-1', 'BRD-K49671696-347-02-8', 'F2173-1039', 'Z2216887910', 'KETANSERIN, Ketanserin tartrate hydrate, KETANSERIN TARTRATE', '2,4(1h,3h)quinazolinedione,3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-', '3-(2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl)-2,4(1H,3H)-quinazolinedione #', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]-ethyl]-2,4-[1H, 3H]-quinazolinedione', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,4-(1H,3H)-quinazolinedione', '3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione;Ketanserin', '3-[2-[4-(4-Fluorobenzoyl)-1-piperidyl]ethyl]quinazoline-2,4(1H,3H)-dione', '3-{2-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-ethyl}-1h-quinazoline-2,4-dione', '3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione', 'UYX', 'DB-055834', '2,4(1H,3H)-Quinazolinedione,3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-', 'Ketanserin (tartrate)', 'Sufrexal', 'KJK-945', 'Ketanserin (+)-tartrate salt', 'R 49945', 'KJK 945', '645498QK7H', 'R-49945', 'UNII-645498QK7H', 'Sufrexal (TN)', 'EINECS 281-062-8', 'Ketanserin tartrate salt', 'Prestwick3_000392', 'BSPBio_000603', 'BPBio1_000665', 'KJK945', 'SCHEMBL4142325', 'KETANSERIN TARTRATE [MI]', 'KETANSERIN TARTRATE [JAN]', 'CHEBI:183637', 'DTXSID701003945', 'KETANSERIN TARTRATE [MART.]', 'HY-10562A', 'KETANSERIN TARTRATE [WHO-DD]', 'AKOS025312550', 'AC-1264', 'CCG-213394', 'CS-6081', 'NSC 758959', 'AS-14106', 'D08099', 'Ketanserin (+)-tartrate salt, >=97%, solid', 'R49945', 'Q27263700', '3-(2-(4-(4-FLUOROBENZOYL)PIPERIDINO)ETHYL)QUINAZOLINE-2,4(1H,3H)-DIONE L-TARTRATE', '3-(2-(4-(4-FLUOROBENZOYL)PIPERIDINO)ETHYL)QUINAZOLINE-2,4(1H,3H)-DIONE TARTRATE', '(2R,3R)-2,3-dihydroxybutanedioic acid - 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione', '2,4(1H,3H)-QUINAZOLINEDIONE, 3-(2-(4-(4-FLUOROBENZOYL)-1-PIPERIDINYL)ETHYL)-, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE (1:1)', '2,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', '3-(2-(4-(4-fluorobenzoyl)piperidin-1-yl)ethyl)quinazoline-2,4(1H,3H)-dione (2R,3R)-2,3-dihydroxysuccinate', '3-(2-(4-(4-Fluorobenzoyl)piperidino)ethyl)quinazoline-2,4(1H,3H)-dione (R-(R*,R*))-tartrate', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione (2R,3R)-2,3-dihydroxybutanedioate', 'R41468 tartrate', 'Ketanserin', 'Ketanserin (tartrate)', '83846-83-7']	395.16452	3.740450000000002	both	mcebio	pluskal_mce_1D3_B12_id
WJNGQIYEQLPJMN-IOSLPCCCSA-N	WJNGQIYEQLPJMN	Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=O	Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	1-Methylinosine	['1-Methylinosine', '2140-73-0', 'N1-Methylinosine', 'inosine, 1-methyl', '1-methyl-inosine', 'Inosine, 1-methyl-', 'C6JR3HAB96', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one', 'm(1)i', 'UNII-C6JR3HAB96', 'SCHEMBL19359092', 'CHEBI:19065', 'DTXSID90175670', 'WJNGQIYEQLPJMN-IOSLPCCCSA-N', 'MS-24005', 'PD102002', 'DB-259765', 'HY-113139', 'CS-0061842', 'NS00126333', 'G12136', 'A900900', 'Q27109107', '9-((2R,3R,4S,5R)-5-(HYDROXYMETHYL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL)-1-METHYL-PURIN-6-ONE', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-1,9-dihydro-6H-purin-6-one', '1-Methylinosine', '1-Methylinosine', '2140-73-0']	282.09642	-1.7870300000000003	both	mcebio	pluskal_mce_1D3_B12_id
XGYIMTFOTBMPFP-KQYNXXCUSA-N	XGYIMTFOTBMPFP	CC1OC(n2cnc3c(N)ncnc32)C(O)C1O	C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	5'-deoxyadenosine	"[""5'-deoxyadenosine"", '4754-39-6', ""ADENOSINE, 5'-DEOXY-"", 'CHEBI:17319', '2U0TYC8Y5A', '(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-methyltetrahydrofuran-3,4-diol', '5AD', '(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methyl-tetrahydrofuran-3,4-diol', ""5'-dAdo"", '5?-Deoxyadenosine', ""5'-deoxy-adenosine"", 'CH3Ado', ""5''-Deoxyadenosine"", 'BRN 0091536', ""5''''-Deoxyadenosine"", 'UNII-2U0TYC8Y5A', '5a(2)-Deoxyadenosyl radical', '4-26-00-03588 (Beilstein Handbook Reference)', 'SCHEMBL542617', ""5'-DOA"", 'CHEMBL443485', '5 inverted exclamation marka-dAdo', 'XGYIMTFOTBMPFP-KQYNXXCUSA-N', 'DTXSID401336319', 'DTXSID901036031', 'HMS1661B08', '(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol', 'BDBM50453915', 'MFCD00056003', 'AKOS030573817', 'CCG-244287', 'MS-23550', 'PD098724', 'HY-113291', 'CS-0059534', 'NS00010571', ""Adenosine, 5'-deoxy- (6CI,7CI,8CI,9CI)"", 'C05198', 'A827267', 'Q27102319', '(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-methyloxolane-3,4-diol', '(2R,3S,4S,5R)-2-(6-AMINOPURIN-9-YL)-5-METHYL-OXOLANE-3,4-DIOL', ""5'-Deoxyadenosine, methylthioadenosine/S-adenosylhomocysteine (MTA/SAH) nucleosidase substrate"", ""5\\'-deoxyadenosine"", ""5'-deoxyadenosine"", ""5'-Deoxyadenosine"", '4754-39-6']"	251.101839	-1.7614299999999987	positive	mcebio	pluskal_mce_1D3_B12_id
BBJIIPZSHQTBLW-UHFFFAOYSA-N	BBJIIPZSHQTBLW	COc1ccc(-n2c(=O)n(O)c(=O)c3ccccc32)cc1	COc1ccc(-n2c(=O)n(O)c(=O)c3ccccc32)cc1	FEN1 Inhibitor C3	['FEN1 Inhibitor C3', 'FEN1-IN-3', '2109805-87-8', '3-hydroxy-1-(4-methoxyphenyl)quinazoline-2,4-dione', 'EX-A4642', 'BS-52167', 'HY-136484', 'CS-0129780', 'D84105', '3-Hydroxy-1-(4-methoxyphenyl)quinazoline-2,4(1H,3H)-dione', 'FEN1 Inhibitor C3', 'FEN1-IN-3', '2109805-87-8']	284.079707	2.11724	missing	mcebio	pluskal_mce_1D3_B12_id
KVRQGMOSZKPBNS-FMHLWDFHSA-N	KVRQGMOSZKPBNS	CC1(OC(=O)C=Cc2ccccc2)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	Harpagoside	['Harpagoside', '19210-12-9', 'E-harpagoside', 'UNII-8KGS1DC5ZU', '8KGS1DC5ZU', 'EINECS 242-881-6', 'CHEBI:5625', '[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate', '(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate', 'SMR001233395', 'Harpaside', 'Prestwick3_000988', 'HARPAGOSIDE [INCI]', 'BSPBio_001055', 'HARPAGOSIDE [WHO-DD]', 'MLS002154086', 'MLS002473324', 'SCHEMBL893387', 'BPBio1_001161', 'CHEMBL516702', 'MEGxp0_000469', 'Harpagoside, analytical standard', 'ACon0_000056', 'ACon1_000134', 'DTXSID101032528', 'HMS2098E17', 'HMS2231N12', 'HY-N0396', 'MFCD00017415', 's9171', 'AKOS015896715', 'CCG-269650', 'LMPR0102070010', 'NCGC00179325-01', 'NCGC00179325-02', 'NCGC00179325-04', 'AC-34268', 'AS-56071', 'AB00513986', 'CS-0008931', 'NS00101087', 'C09783', 'H10494', 'EN300-7357122', 'A880338', 'Q-100231', 'BRD-K07996107-001-01-7', 'BRD-K07996107-001-03-3', 'Harpagoside, primary pharmaceutical reference standard', 'Q25099323', 'Harpagoside, European Pharmacopoeia (EP) Reference Standard', '(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate', '(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoate', '(1S-(1alpha,4aalpha,5alpha,7alpha(E),7aalpha))-1,4a,5,6,7,7a-Hexahydro-4a,5-dihydroxy-7-methyl-7-((allyl-1-oxo-3-phenyl)oxy)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside', '.BETA.-D-GLUCOPYRANOSIDE, (1S,4AS,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-4A,5-DIHYDROXY-7-METHYL-7-(((2E)-1-OXO-3-PHENYL-2-PROPENYL)OXY)CYCLOPENTA(C)PYRAN-1-YL', 'beta-D-GLUCOPYRANOSIDE, (1S,4AS,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-4A,5-DIHYDROXY-7-METHYL-7-(((2E)-1-OXO-3-PHENYL-2-PROPENYL)OXY)CYCLOPENTA(C)PYRAN-1-YL', 'Harpagoside', 'Harpagoside', '19210-12-9']	494.178812	-1.2546099999999996	negative	mcebio	pluskal_mce_1D3_B12_id
PFTAWBLQPZVEMU-HIFRSBDPSA-N	PFTAWBLQPZVEMU	Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1	Oc1cc(O)c2C[C@@H](O)[C@H](c3cc(O)c(O)cc3)Oc2c1	(-)-Catechin	"['(-)-Catechin', '18829-70-4', 'Catechin l-form', '(-)-Catechol', '(2S,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol', 'CATECHIN, ALPHA', '(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol', 'FHB0GX3D44', '(2s,3r)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'CHEMBL200715', 'CHEBI:33992', 'NSC81746', '2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R)-', 'NSC-81746', '7295-85-4', '(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'trans-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol', 'Ent-Catechin', '(+/-)-Catechin', '(2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol', '(-)-cianidanol', 'Cianidanol, (-)-', 'MFCD00135997', 'UNII-FHB0GX3D44', ""(-)-trans-3,3',4',5,7-Pentahydroxyflavane"", '()-catechin', 'EINECS 242-611-7', '(?)-Catechin', 'NSC 81746', '(2S,3R)-catechin', 'L-CATECHIN', 'L-CATECHOL', 'CATECHIN L-FORM [MI]', 'SCHEMBL166733', '( inverted exclamation markA)-Catechin hydrate', '(2S,3R)-ENT-CATECHIN', 'DL-Catechin; Racemic catechin; dl-Catechin; dl-Catechol; rac-Catechin', 'BCBcMAP01_000008', 'HY-N0898A', 'DTXSID40172174', 'PFTAWBLQPZVEMU-HIFRSBDPSA-N', '(-)-(2S,3R)-CATECHIN', 'BDBM50236527', 'AKOS027446338', 'CS-W016715', '(2S-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'SMP1_000325', 'AS-73252', 'NS00082672', 'E76537', '(-)-Catechin, >=97% (HPLC), from green tea', 'J-012129', 'Q27115730', 'EE68D890-72E6-4BA1-9AD2-038C19D48620', '(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-benzopyran-3,5,7-triol', '(+/-) trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '1H-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R)-', '2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2S-trans)', 'M5O', ""(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-pyran-3,5,7-triol, 3,3',4',5,7-Pentahydroxyflavan, (-)-Cyanidanol-3"", '(-)-Cianidanol; (-)-Catechuic acid', '(-)-Catechin', '(-)-Catechin', '18829-70-4']"	290.079038	-0.8753700000000004	negative	mcebio	pluskal_mce_1D3_B12_id
ILHNIWOZZKIBNW-UHFFFAOYSA-N	ILHNIWOZZKIBNW	Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1	Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1	2243736-45-8	['2243736-45-8', 'FB23-2', '2-((2,6-Dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)-N-hydroxybenzamide', 'FB23-2(FTO Demethylase inhibitor FB23-2)', '2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]-N-hydroxybenzamide', '2-{[2,6-Dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino}-N-hydroxybenzamide', 'CHEMBL4567838', 'SCHEMBL23261120', 'BDBM589237', 'GLXC-25980', 'BCP31164', 'EX-A3403', 'US11555009, Compound 25', 'MFCD32174281', 's8837', 'AKOS040759087', 'AC-36448', 'MS-26546', 'HY-127103', 'CS-0093102', 'D81008', 'A936868', 'FB-23-2; FB 23-2; FB232; FB-232; FB 232', '2243736-45-8', 'FB23-2', '2243736-45-8']	391.049047	3.822470000000001	negative	mcebio	pluskal_mce_1D3_B12_id
INWLQCZOYSRPNW-UHFFFAOYSA-N	INWLQCZOYSRPNW	Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1	Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1	mepivacaine	"['mepivacaine', '96-88-8', 'N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide', 'Carbocaine', 'DL-Mepivacaine', 'Scandicaine', 'Mepivacaina', 'Mepivacainum', 'Mepicaine', '22801-44-1', 'tevacaine', 'Mepivicaine', 'Polocaine', 'Mepivacainum [INN-Latin]', 'Mepivacaina [INN-Spanish]', 'Carboplyin Dental', ""(+-)-1-Methyl-2',6'-pipecoloxylidide"", ""1-METHYL-2',6'-PIPECOLOXYLIDIDE"", ""2',6'-Pipecoloxylidide, 1-methyl-"", 'Mepisv', 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-', 'N-Methyl-2-pipecolic acid, 2,6-xylidide', '(+/-)-Mepivacaine', 'CHEBI:6759', 'N-Methyl-2-pipecolic acid, 2,6-dimethylanilide', 'EINECS 202-543-0', 'UNII-B6E06QE59J', 'N-Methylhexahydro-2-picolinic acid, 2,6-dimethylanilide', 'Mepivacaine (INN)', 'B6E06QE59J', 'APF-135', 'DTXSID9023259', 'Mepihexal', 'Scandicane', 'S-Ropivacaine Mesylate', 'MEPIVACAINE [INN]', 'Mepivacainum (INN-Latin)', 'Mepivacaina (INN-Spanish)', 'BRN 0211230', 'Mepivacaine [INN:BAN]', '2-PIPERIDINECARBOXAMIDE, N-(2,6-DIMETHYLPHENYL)-1-METHYL-, (+/-)-', 'Carboplyin Dental (TN)', '5-22-01-00223 (Beilstein Handbook Reference)', 'Spectrum_001480', 'SpecPlus_000874', 'MEPIVACAINE [MI]', 'Spectrum2_001656', 'Spectrum3_001629', 'Spectrum4_000596', 'Spectrum5_001354', '(.+/-.)-Mepivacaine', 'Epitope ID:122686', 'MEPIVACAINE [VANDF]', 'CHEMBL1087', 'SCHEMBL25314', 'BSPBio_003297', 'KBioGR_001092', 'KBioSS_001960', 'MEPIVACAINE [WHO-DD]', 'MLS006011662', 'DivK1c_006970', 'SPBio_001811', 'DTXCID803259', 'GTPL7224', 'KBio1_001914', 'KBio2_001960', 'KBio2_004528', 'KBio2_007096', 'KBio3_002517', 'Mepivacaine, 1mg/ml in Methanol', 'N01BB03', 'HMS3886E04', 'HY-B0517', 'BDBM50417964', 'MFCD00243006', 's5392', 'AKOS015889304', 'AC-9857', 'CCG-266926', 'DB00961', 'FS-3679', 'NCGC00018284-02', 'NCGC00018284-03', 'NCGC00018284-05', 'NCGC00018284-06', 'NCGC00089774-02', 'SMR004703413', 'SBI-0052814.P002', 'CS-0009492', 'FT-0653428', 'NS00000534', ""(.+/-.)-1-Methyl-2',6'-pipecoloxylidide"", 'C07528', 'D08181', 'AB00053769_12', 'AB00053769_13', 'EN300-7359348', ""(+/-)-1-METHYL-2',6'-PIPECOLOXYLIDIDE"", 'A816361', 'A858662', 'Q416760', 'Q-100290', 'BRD-A03216249-003-02-9', 'BRD-A03216249-003-12-8', 'Z1741980843', 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide #', 'N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide', 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboximidic acid', 'N-(2 pound not6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide', 'Carbocain', 'Polocaine-Mpf', 'mepivacaine', 'Mepivacaine', '96-88-8']"	246.173213	2.23621	positive	mcebio	pluskal_mce_1D3_B12_id
KQNZDYYTLMIZCT-KQPMLPITSA-N	KQNZDYYTLMIZCT	CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1	C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1	brefeldin A	['brefeldin A', 'Ascotoxin', 'Cyanein', 'Decumbin', '20350-15-6', 'Synergisidin', 'Nectrolide', '(+)-Brefeldin A', 'Cyanaein', 'Brefeldin-A', 'Brefeldin A prodrug', 'Bredfeldin A', 'NSC-89671', 'MLS001074108', 'XG0D35F9K6', 'CHEBI:48080', 'NSC-56310', 'NSC-107456', 'NSC-244390', 'SMR000653527', 'Pfizer B 174987', '(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one', 'Antibiotic from Penicillium cyaneum', 'NSC 56310', '4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,11aS,13S,14aR)-', '60132-23-2', 'SR-01000000180', 'MLS002701937', 'MLS002702862', 'UNII-XG0D35F9K6', 'CCRIS 9386', 'NSC107456', 'NSC244390', 'gamma,4-Dihydroxy-2-(6-hydroxy-1-heptenyl)-4-cyclopentanecrotonic acid lambda-lactone', '4H-CYCLOPENT(F)OXACYCLOTRIDECIN-4-ONE, 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-, (1R,2E,6S,10E,11AS,13S,14AR)-', 'NSC 89671', 'B 174987', 'BREFELDIN A [MI]', 'Probes1_000313', 'SCHEMBL29267', 'MLS002153500', 'CHEMBL19980', 'PFIZER B174987', 'BDBM97307', 'cid_5287620', 'KQNZDYYTLMIZCT-KQPMLPITSA-N', 'HMS2233O20', 'BFA', 'EX-A5726', 's7046', 'AKOS030526113', 'AM84700', 'CCG-208161', 'CS-3783', 'DB07348', 'NSC 107456', 'NSC 244390', 'NCGC00022909-02', '(1S,2E,7S,10E,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one', '4H-Cyclopent(f)oxacyclotridecin-4-one,1,6,7,8,9,11a-beta,12,13,14,14a-alpha-decahydro-1-beta-13-alpha-dihydroxy-6-beta-methyl-', 'HY-16592', 'SMR000768725', 'TOXIC SOLID, N.O.S. (BREFELDIN A)', 'SW220015-1', 'C73840', 'Q168790', 'SR-01000000180-5', 'SR-01000000180-7', 'W-201775', 'BRD-K77841042-001-14-1', 'Brefeldin A, from Penicillium brefeldianum, >=99% (HPLC and TLC)', 'Brefeldin A, >=99% (HPLC and TLC), BioXtra, for molecular biology', '(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one', '(1S,2E,7S,10E,12R,13R,15S)-7-methyl-12,15-bis(oxidanyl)-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one', '11006-23-8', '4H-Cyclopent(f)oxacyclotridecin-4-one, 1,6,7,8,9,11a-beta,12,13,14,14a-alpha-decahydro-1-beta-13-alpha-dihydroxy-6-beta-methyl-', '4H-Cyclopent[f]oxacyclotridecin-4-one,6,7,8,9,11a,12,13, 14,14a-decahydro-1,13-dihydroxy-6-methyl-, [1R-(1R*,2E,6S*, 10E,11aS*,13S*,14aR*)]-', '4H-Cyclopent[f]oxacyclotridecin-4-one,6,7,8,9,11a.beta.,12,13,14,14a.alpha.-decahydro- 1.beta.,13.alpha.-dihydroxy-6.beta.-methyl-', 'Pfizer B 174987 4H-Cyclopent[f]oxacyclotridecin-4-one,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,11aS,13S,14aR)-', 'DTXSID00880041', 'MFCD12913297', 'BFA; Cyanein; Decumbin', 'brefeldin A', 'Brefeldin A', '20350-15-6']	280.167459	1.9624	missing	mcebio	pluskal_mce_1D3_B12_id
ANGKOCUUWGHLCE-UHFFFAOYSA-N	ANGKOCUUWGHLCE	C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1	C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1	Glycopyrronium	"['Glycopyrronium', 'glycopyrronium bromide', '13283-82-4', 'Robanul', 'Glycopyrrolate ion', 'Glycopyrronium ion', 'Robinal', 'Glycopyrronium cation', 'AHR-504', '(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate', 'Glycopyrrolate cation', 'Seebri Neohaler', 'Glycopyrronium, erythro-', 'NSC250836', 'NSC251251', 'NSC251252', 'NCGC00179456-02', 'Tovanor Breezhaler', '.beta.-1-Methyl-3-pyrrolidyl-.alpha.-cyclopentylmandelate methobromide', 'Prestwick0_000746', 'Prestwick1_000746', 'Prestwick2_000746', 'Prestwick3_000746', 'BSPBio_000732', 'SCHEMBL133002', 'SPBio_002671', 'BPBio1_000806', 'GTPL7459', 'CHEMBL1201335', 'DTXSID2048165', 'CHEBI:94449', 'ANGKOCUUWGHLCE-UHFFFAOYSA-N', 'Qbrexza&reg (glycopyrronium cloth)', 'BDBM50417445', 'Pyrrolidinium, 3-hydroxy-1,1-dimethyl-, bromide, .alpha.-cyclopentylmandelate', 'DB00986', 'MRF-0000310', 'NCGC00179456-01', 'SBI-0206947.P001', 'AB00513912', 'NS00008486', 'D10938', 'AB00513912-08', 'AB00513912_10', 'L001045', 'Q411917', 'BRD-A81233518-004-07-0', '3-(2-Cyclopentyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpyrrolidin-1-ium', '3-[(2-Cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidinium', '(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate', '2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester', '3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium', '596-51-0', 'Glycopyrrolate', 'Glycopyrrolate bromide', 'Robinul', 'Gastrodyn', 'Nodapton', 'Tarodyl', 'Tarodyn', 'Asecryl', 'Cuvposa', 'Glycopyrronii bromidum', 'Bromuro de glicopirronio', 'Bromure de glycopyrronium', 'NVA-237', '3-Hydroxy-1,1-dimethylpyrrolidinium bromide alpha-cyclopentylmandelate', 'Seebri', 'DTXSID6023109', '1,1-Dimethyl-3-hydroxypyrrolidinium bromide alpha-cyclopentylmandelate', '1-Methyl-3-pyrrolidyl alpha-phenylcyclopentaneglycolate methobromide', '3-(2-cyclopentyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpyrrolidin-1-ium bromide', 'Pyrrolidinium, 3-[(cyclopentylhydroxyphenylacetyl)oxy]-1,1-dimethyl-,bromide', 'AD-237', 'PT-001', 'NSC-250836', 'NSC-251251', 'NSC-251252', 'Copyrrolate', '3-(2-Cyclopentyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpyrrolidinium Bromide', 'threo-Glycopyrronium bromide', '(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide', 'Glycopyrronium (bromide);Glycopyrrolate (bromide)', 'DTXCID103109', 'NVA237', '475468-09-8', 'ROBINUL FORTE', 'Pyrrolidinium,1-dimethyl-, bromide', 'Seebri Breezhaler', '53808-86-9', '(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide', 'SMR000469282', 'Glycopyrrolate, erythro-', 'NSC 250836', 'NSC 251251', 'NSC 251252', 'Org-NC-45', ""(2S,3'S)-glycopyrrolate"", 'AHR 504', 'Glycopyrronium (as bromide)', 'NVA 237', 'Glycopyrronii bromidum [INN-Latin]', 'WLN: T5KTJ A1 A1 COVXQR&- AL5TJ &Q &E', 'EINECS 209-887-0', 'MFCD00072137', 'Bromure de glycopyrronium [INN-French]', 'Bromuro de glicopirronio [INN-Spanish]', 'CHF5259', 'Glycopyrrolate [USAN:USP]', 'PT001', 'CHF-5259', 'Lonhala Magnair', 'Pyrrolidinium,1-dimethyl-, bromide, .alpha.-cyclopentylmandelate', '1,1-Dimethyl-3-hydroxypyrrolidinium bromide .alpha.-cyclopentylmandelate', '1-Methyl-3-pyrrolidinyl .alpha.-phenylcyclopentaneglycolate methobromide', '3-Hydroxy-1,1-dimethylpyrrolidinium bromide-.alpha.-cyclopentylmandelate', 'Mandelic acid, ester with 3-hydroxy-1,1-dimethylpyrrolidinium bromide', 'Pyrrolidinium, 3-[(cyclopentylhydroxyphenylacetyl)oxy]-1,1-dimethyl-, bromide, [S-(R*,S*)]-', 'Cuvposa (TN)', 'Robinul (TN)', 'Glycopyrrolate (USP)', 'Seebri breezhaler (TN)', 'CAS-596-51-0', 'GLYCOPYRRONE BROMIDE', 'SCHEMBL41436', 'Glycopyrronium Bromide ,(S)', 'MLS001424112', 'MLS002222301', '3-Hydroxy-1,1-dimethylpyrrolidinium bromide .alpha.-cyclopentylmandelate', 'CHEMBL1201027', 'CHEBI:90972', 'Glycopyrrolate, >=98% (HPLC)', 'Glycopyrronium bromide (JAN/INN)', 'HMS1570E14', 'HMS2051P12', 'HMS2094A05', 'HMS2097E14', 'HMS2235F12', 'HMS3259P04', 'HMS3369F10', 'HMS3393P12', 'HMS3714E14', 'HMS3885P14', 'Pharmakon1600-01505753', 'AMY22352', 'BCP07110', 'BCP33298', 'CHF-5992', 'EX-A4155', 'Tox21_113144', 'Tox21_113145', 'NSC759238', 's4660', 'AKOS015962136', 'Pyrrolidinium, 1,1-dimethyl-3-hydroxy-, bromide, alpha-cyclopentylmandelate', 'Pyrrolidinium, 3-hydroxy-1,1-dimethyl-, bromide, alpha-cyclopentylmandelate', 'Tox21_113144_1', 'CCG-101030', 'CCG-213543', 'CS-1763', 'NC00280', 'NC00694', 'NSC-759238', 'NCGC00179456-04', 'AC-23382', 'HY-17465', 'Glycopyrrolate Erythro Isomer (SS-Isomer)', 'FT-0626787', 'G0392', 'D00540', 'EN300-7405787', 'A832400', 'SR-01000763650', 'SR-01000763650-3', 'Q27162963', 'Glycopyrrolate, United States Pharmacopeia (USP) Reference Standard', 'Glycopyrronium bromide, European Pharmacopoeia (EP) Reference Standard', 'Glycopyrronium impurity N, European Pharmacopoeia (EP) Reference Standard', '3-(2-cyclopentyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpyrrolidin-1-iumbromide', '3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium bromide', '3-{[cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium bromide', 'Glycopyrronium for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Glycopyrronium (bromide); Glycopyrrolate (bromide)', 'Glycopyrronium', 'Glycopyrrolate', '596-51-0']"	318.20637	2.40159	positive	mcebio	pluskal_mce_1D3_B13_id
DQDAYGNAKTZFIW-UHFFFAOYSA-N	DQDAYGNAKTZFIW	CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O	CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O	PHENPROCOUMON	"['PHENPROCOUMON', '435-97-2', 'Phenprocoumarol', 'Phenprocoumarole', '4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one', 'Marcumar', 'Fencumar', 'Liquamar', 'Marcoumar', 'Falithrom', 'Phenprocumone', 'Fenprocumone', 'Phenprocoumone', 'Phenprocoumonum', 'Phenprocumonum', 'Fenprocumone [DCIT]', '3-(1-Phenylpropyl)-4-hydroxycoumarin', 'Fenprocoumona', '4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one', '3-(alpha-Ethylbenzyl)-4-hydroxycoumarin', 'fenprocumon', ""3-(1'-Phenyl-propyl)-4-oxycoumarin"", 'Ro 1-4849', '3-(alpha-Phenylpropyl)-4-hydroxycoumarin', '2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)-', 'Fenprocoumona [INN-Spanish]', 'Phenprocoumone [INN-French]', 'Phenprocoumonum [INN-Latin]', 'HSDB 3248', '4-hydroxy-3-(1-phenylpropyl)chromen-2-one', 'EINECS 207-108-9', 'UNII-Q08SIO485D', 'BRN 1291115', 'Q08SIO485D', 'CHEBI:50438', 'Coumarin, 3-(alpha-ethylbenzyl)-4-hydroxy-', 'Phenprocoumon (Marcumar)', '2-hydroxy-3-(1-phenylpropyl)-4H-chromen-4-one', 'BS-7565', 'CHEMBL16694', '(+/-)-PHENPROCOUMON', 'RO-1-4849', '70206-44-9', 'Phenprocoumalol', 'DTXSID5023459', 'Phenprocoumon [USAN:USP:INN:BAN]', 'Coumarin, 3-(.alpha.-ethylbenzyl)-4-hydroxy-', 'Fenprocoumona (INN-Spanish)', 'Phenprocoumone (INN-French)', 'Phenprocoumonum (INN-Latin)', 'Phenylpropylhydroxycumarinum', 'PHENPROCOUMON (MART.)', 'PHENPROCOUMON [MART.]', '4-HYDROXY-2-OXO-3-(1-PHENYLPROPYL)-2H-CHROMENE', '2H-1-Benzopyran-2-one, 4-hydroxy-3-[(1R)-1-phenylpropyl]-', 'Phenprocoumon (USAN:USP:INN:BAN)', '3-[2-[(2,3,4,5,6-2H5)Phenyl]propyl]-4-hydroxy-2H-1-benzopyran-2-one', 'Liquamar (TN)', ""3-(1'-Phenyl-propyl)-4-oxycoumarin [German]"", 'Phenprocoumon (USAN/INN)', 'PHENPROCOUMON [MI]', 'PHENPROCOUMON [INN]', 'U29342', 'CHEMBL1465', 'PHENPROCOUMON [HSDB]', 'PHENPROCOUMON [USAN]', 'Oprea1_002598', 'SCHEMBL43031', 'BDBM768', 'PHENPROCOUMON [VANDF]', 'MLS006010940', 'PHENPROCOUMON [WHO-DD]', 'DTXCID203459', 'GTPL6839', 'SCHEMBL1651720', 'B01AA04', 'PHENPROCOUMON [ORANGE BOOK]', 'BCP01576', 'HY-A0145', 's2188', '3-(a-ethyl-benzyl)-4-hydroxycoumarin', 'AKOS002126557', 'AKOS016844146', 'DB00946', 'NCGC00346442-02', 'AS-77043', 'SMR004703040', '1ST156914', '3-(.alpha.-Ethylbenzyl)-4-hydroxycoumarin', 'CS-0017467', 'NS00043894', 'Phenprocoumon 100 microg/mL in Acetonitrile', 'D05457', 'D82043', 'EN300-219939', '435-97-2,53621-47-9 (sodium salt)', 'DL-3-(alpha-ETHYLBENZYL)-4-HYDROXYCOUMARIN', 'Q267896', '3-(.ALPHA.-PHENYLPROPYL)-4-HYDROXYCOUMARIN', '4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one #', 'J-510448', 'DL-3-(.ALPHA.-ETHYLBENZYL)-4-HYDROXYCOUMARIN', 'Z2177958148', '2H-Pyran-2-one, 4-hydroxy-3-[[2-(1-methylethyl)phenyl]thio]-6-(3-methylphenyl)-', '3-(1-Phenylpropyl)-4-hydroxycoumarin; 4-Hydroxy-2-oxo-3-(1-phenylpropyl)-2H-chromene', '5999-41-7', 'FT-0698417', '4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-on', 'PHENPROCOUMON', 'Phenprocoumon', '435-97-2']"	280.109944	3.940140000000003	both	mcebio	pluskal_mce_1D3_B13_id
WHUUTDBJXJRKMK-VKHMYHEASA-N	WHUUTDBJXJRKMK	NC(CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O	L-glutamic acid	['L-glutamic acid', 'GLUTAMIC ACID', '56-86-0', '(2S)-2-Aminopentanedioic acid', 'L-glutamate', '(S)-2-Aminopentanedioic acid', 'Glutamidex', 'Glutaminol', 'H-Glu-OH', 'glutacid', 'Aciglut', 'Glutamicol', 'Glutaton', 'L-Glutaminic acid', '(S)-Glutamic acid', 'glutaminic acid', 'Glusate', 'L-glu', 'Acidum glutamicum', 'D-Glutamiensuur', 'L-(+)-glutamic acid', 'alpha-aminoglutaric acid', 'Glutamic acid, L-', '(S)-(+)-Glutamic acid', 'Acido glutamico', 'Acide glutamique', 'Acidum glutaminicum', '1-Aminopropane-1,3-dicarboxylic acid', 'FEMA No. 3285', '25513-46-6', 'Glutamic acid (H-3)', 'alpha-Glutamic acid', 'glut', 'glutamate', 'L-alpha-Aminoglutaric acid', 'L(+)-Glutamic acid', 'Glutamic acid, (S)-', 'CCRIS 7314', '2-Aminoglutaric acid', 'Pentanedioic acid, 2-amino-, (S)-', 'glu', 'AI3-18472', 'Acide glutamique [INN-French]', 'Acido glutamico [INN-Spanish]', 'Acidum glutamicum [INN-Latin]', 'EPA Pesticide Chemical Code 374350', 'NSC 143503', 'Glutamic Acid (L-glutamic acid)', '2-Aminopentanedioic acid, (S)-', 'L-2-Aminoglutaric acid', 'aminoglutaric acid', 'EINECS 200-293-7', 'UNII-3KX376GY7L', 'Glutamic acid (VAN)', '3KX376GY7L', 'INS NO.620', 'DTXSID5020659', 'Glutaminic acid (VAN)', 'CHEBI:16015', 'Gamma-L-Glutamic Acid', 'INS-620', 'Glutamate, L-', 'MFCD00002634', 'Glutamic Acid [USAN:INN]', 'C5H9NO4', 'NSC-143503', 'L-2-amino-pentanedioic acid', 'E620', 'DTXCID30659', 'alpha-Aminoglutaric acid (VAN)', 'HSDB 490', 'E 620', 'E-620', 'EC 200-293-7', 'NCGC00024502-03', 'a-Glutamic acid', '(S)-2-AMINO-1,5-PENTANEDIOIC ACID', 'L-Glutamic acid-13C5', 'a-Aminoglutaric acid', 'Acide glutamique (INN-French)', 'Acido glutamico (INN-Spanish)', 'Acidum glutamicum (INN-Latin)', 'GLUTAMIC ACID (USP-RS)', 'GLUTAMIC ACID [USP-RS]', 'L-a-Aminoglutaric acid', 'L-Glutamic acid-13C5,15N', 'GLUTAMIC ACID (EP MONOGRAPH)', 'GLUTAMIC ACID [EP MONOGRAPH]', 'L-Glutaminsaeure', 'L-Acido glutamico', '.alpha.-Glutamic acid', 'Polyglutamic acid(PGA)', '6899-05-4', 'glt', '2-Amino-pentanedioic acid', '2-aminopentanedioate', '1-amino-propane-1,3-dicarboxylic acid', 'GLUTAMIC ACID [USAN]', 'L-Glutamic acid (9CI)', 'aminoglutarate', 'alpha-Glutamate', 'a-Glutamate', 'L-gluatmate', 'a-Aminoglutarate', 'L-glutamic-acid', 'NSC143503', 'L-Glutamic adid', '2-Aminoglutarate', '1ftj', '1xff', '(S)-glutamate', 'L-a-Aminoglutarate', 'alpha-Aminoglutarate', 'GGL', '(L)-glutamic acid', 'H-Glu', 'L-Glutamic,(S)', 'L-(+)-Glutamate', '55443-55-5', 'L-alpha-Aminoglutarate', 'Glutamic acid (USP)', 'Tocris-0218', '[3h]-l-glutamic acid', '1ii5', '(+)-L-Glutamic acid', '(S)-(+)-Glutamate', '(S)-Glu', 'L-[14C(U)]glutamate', '(S)-2-Aminopentanedioate', 'Biomol-NT_000170', 'GLUTAMIC ACID [MI]', 'L-Glutamic acid (JP17)', 'SCHEMBL2202', 'GLUTAMIC ACID [INN]', 'L-Glutamic acid, 98.5%', 'Lopac0_000529', 'S)-2-Aminopentanedioic acid', 'GLUTAMIC ACID [INCI]', 'GLUTAMIC ACID [VANDF]', 'L-GLUTAMIC ACID [FCC]', 'L-GLUTAMIC ACID [JAN]', 'BPBio1_001132', 'CHEMBL575060', 'GTPL1369', 'GLUTAMIC ACID [WHO-DD]', 'L-GLUTAMIC ACID [FHFI]', 'L-Glutamic acid, 99%, FCC', 'BDBM17657', 'CHEBI:53374', '1-Aminopropane-1,3-dicarboxylate', 'Glutamic acid, L- (7CI,8CI)', 'L (+)-glutamic acid, alpha-form', '1-amino-propane-1,3-dicarboxylate', '138-16-9', 'L-Glutamic acid, non-animal source', 'Pentanedioic acid, 2-amino-, (S)', 'Tox21_113053', 'HB0383', 'HSCI1_000269', 'PDSP1_000128', 'PDSP1_001539', 'PDSP2_000127', 'PDSP2_001523', 's6266', 'AKOS006238837', 'AKOS015854087', 'AM81690', 'CCG-204619', 'DB00142', 'SDCCGSBI-0050512.P002', 'CAS-56-86-0', 'ALANINE IMPURITY B [EP IMPURITY]', 'NCGC00024502-01', 'NCGC00024502-02', 'NCGC00024502-04', 'NCGC00024502-07', '(2S)-2-aminopentanedioic acid;H-Glu-OH', 'AC-11294', 'DS-13284', 'HY-14608', '(S)-1-Aminopropane-1,3-dicarboxylic acid', '(S)-1-Aminopropane-1,3-dicarboxylic  acid', 'CS-0003473', 'G0059', 'NS00095129', 'EN300-52632', 'L-Glutamic acid, BioUltra, >=99.5% (NT)', 'L-Glutamic acid, tested according to Ph.Eur.', 'C00025', 'D00007', 'L-Glutamic acid, NIST(R)RM 8573, USGS40', 'LYSINE ACETATE IMPURITY B [EP IMPURITY]', 'M02979', 'M03872', 'L-Glutamic acid, JIS special grade, >=99.0%', 'L-Glutamic acid, NIST(R) RM 8574, USGS41', 'A831210', 'SR-01000597730', 'J-502415', 'L-Glutamic acid, ReagentPlus(R), >=99% (HPLC)', 'L-Glutamic acid, Vetec(TM) reagent grade, >=99%', 'SR-01000597730-1', 'L-Glutamic acid, >=99%, FCC, natural sourced, FG', 'Q26995161', 'F8889-8668', 'Z756440052', '27322E29-9696-49C1-B541-86BEF72DE2F3', 'Glutamic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Glutamic acid, certified reference material, TraceCERT(R)', 'Glutamic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Glutamic acid, from non-animal source, meets EP testing specifications, suitable for cell culture, 98.5-100.5%', 'L(+)-Monosodium glutamate monohydrate', '(2S)-2-aminopentanedioate', '6106-04-3', 'L-Glutamic acid-[13C5]', 'L-glutamic acid', '(S)-Glutamic acid', '56-86-0']	147.053158	-0.7368999999999997	both	mcebio	pluskal_mce_1D3_B13_id
YCCILVSKPBXVIP-UHFFFAOYSA-N	YCCILVSKPBXVIP	OCCc1ccc(O)cc1	OCCc1ccc(O)cc1	2-(4-Hydroxyphenyl)ethanol	['2-(4-Hydroxyphenyl)ethanol', 'Tyrosol', '501-94-0', '4-(2-Hydroxyethyl)phenol', '4-Hydroxyphenethyl alcohol', '4-Hydroxyphenylethanol', '4-Hydroxybenzeneethanol', 'p-Hydroxyphenethyl alcohol', 'Benzeneethanol, 4-hydroxy-', 'p-Tyrosol', '4-Hydroxyphenylethyl alcohol', 'Tyrosol C', '2-(4-Hydroxyphenyl)ethyl Alcohol', 'MFCD00002902', 'NSC 59876', 'p-Thyrosol', 'UNII-1AK4MU3SNX', '1AK4MU3SNX', 'EINECS 207-930-8', 'beta-(4-Hydroxyphenyl)ethanol', 'CHEBI:1879', 'p-HPEA', '2-(P-HYDROXYPHENYL)ETHANOL', 'Metoprolol IMpurity 07', '4-hydroxy-Benzeneethanol', 'NSC-59876', 'p-Hydroxyphenylethyl alcohol', '4-(2-Hydroxy-ethyl)-phenol', 'CHEMBL53566', 'DTXSID8060111', 'HYDROXYPHENETHYL ALCOHOL, P-', 'p-hydroxyphenylethanol', 'n-tyrosol', 'SMR000857159', 'para-hydroxyphenylethanol', '4-hydroxyphenethylalcohol', 'METOPROLOL TARTRATE IMPURITY G (EP IMPURITY)', 'METOPROLOL TARTRATE IMPURITY G [EP IMPURITY]', 'METOPROLOL SUCCINATE IMPURITY G (EP IMPURITY)', 'METOPROLOL SUCCINATE IMPURITY G [EP IMPURITY]', '4-tyrosol', 'YRL', 'Tyrosol ,(S)', '2-(4-Hydroxyphenyl)ethanol (Tyrosol)', '4-hydroxybenzenethanol', '4-(Hydroxyethyl)phenol', 'p-Hydroxy-benzeneethanol', 'TYROSOL [MI]', 'b-(p-Hydroxyphenyl)ethanol', 'bmse000173', 'b-(4-Hydroxyphenyl)ethanol', '4-Hydroxyphenylmethylcarbinol', '2-(p-hydroxyphenyl) ethanol', 'SCHEMBL43838', '(4-Hydroxyphenethyl) alcohol', '2-(4-hydroxyphenyl) ethanol', '2-(4-hydroxyphenyl)-ethanol', 'beta-(p-Hydroxyphenyl)ethanol', 'MLS001332423', 'MLS001332424', 'Phenethyl alcohol, p-hydroxy-', 'Ethanol, 2-(4-hydroxyphenyl)', 'DTXCID7040780', 'SCHEMBL10620528', '.beta.-(p-Hydroxyphenyl)ethanol', '2-(4-Hydroxyphenyl)-1-ethanol', 'Ethanol, 2-(4-hydroxyphenyl)-', '.beta.-(4-Hydroxyphenyl)ethanol', 'HMS2230E12', '2-(4-Hydroxyphenyl)ethanol, 98%', 'BCP34277', 'HY-N0474', 'NSC59876', 'STR02735', 'BDBM50339585', 's3773', 'AKOS000280287', 'AC-2493', 'CCG-266147', 'CS-W019782', 'KS-5274', 'NCGC00246994-01', 'NCGC00246994-03', 'SY001653', 'DB-019455', 'AM20060146', 'H0720', 'NS00014657', 'C06044', 'EN300-116733', 'TYROSOL (CONSTITUENT OF RHODIOLA ROSEA)', '2-(4-Hydroxyphenyl)ethanol, analytical standard', 'NSC 59876; p-HPEA;4-Hydroxyphenethyl alcohol', 'Q402607', 'TYROSOL (CONSTITUENT OF RHODIOLA ROSEA) [DSC]', 'F0001-1309', 'Z1250886919', '947D0361-23C6-4863-8346-22AB05108AC5', '4-hydroxy-Benzeneethanol;4-Hydroxyphenylethanol;beta-(4-Hydroxyphenyl)ethanol', 'InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H', 'FT-0608647', 'A14486', '2-(4-Hydroxyphenyl)ethanol', 'Tyrosol', '501-94-0']	138.06808	0.4098799999999999	missing	mcebio	pluskal_mce_1D3_B13_id
YULDTPKHZNKFEY-UHFFFAOYSA-N	YULDTPKHZNKFEY	CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1	CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1	Brassinazole	['Brassinazole', '224047-41-0', '4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol', '(Rac)-Brassinazole', '1-[2-(4-Chlorophenyl)-1-(1-hydroxy-1-phenylethyl)ethyl]-1,2,4-triazole', 'N9XRW3TF90', 'CHEBI:73177', '4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol', 'BRZ', 'UNII-N9XRW3TF90', 'Brassinazole, >=98% (HPLC)', 'Brassinazole?', 'CHEMBL132752', 'DTXSID1043708', 'SCHEMBL17275511', 'BCP31880', 'MFCD08276319', 's6781', '3-(4-Chlorophenyl)-1-methyl-1-phenyl-2-(1,2,4-triazol-1-yl)-1-propanol', 'AKOS027320938', '1H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methyl)-alpha-methyl-alpha-phenyl-', 'NCGC00408854-01', '>90%(HPLC) pound Mixed spin pound(c)', 'AS-16756', 'DB-045901', 'HY-121161', 'B2829', 'CS-0079570', 'A816179', 'J-014690', 'Q27140358', '4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)-2-butanol', '1H-1,2,4-TRIAZOLE-1-ETHANOL, .BETA.-((4-CHLOROPHENYL)METHYL)-.ALPHA.-METHYL-.ALPHA.-PHENYL-', '4-(4-Chloro-phenyl)-2-phenyl-3-[1,2,4]triazol-1-yl-butan-2-ol', 'FT-0644053', '1-[2-(4-Chlorophenyl)-1-(1-hydroxy-1-phenylethyl)ethyl]-1,2,4triazole', 'Brassinazole', '(Rac)-Brassinazole', '224047-41-0']	327.11384	3.513580000000003	both	mcebio	pluskal_mce_1D3_B13_id
SKFRRNOLFFQBQU-AOOOYVTPSA-N	SKFRRNOLFFQBQU	CC1CN(c2ncc(-c3c(Cl)c(Cl)ccc3)c(N)n2)CC(C)N1	C[C@@H]1CN(c2ncc(-c3c(Cl)c(Cl)ccc3)c(N)n2)C[C@H](C)N1	SHP836	['SHP836', '1957276-35-5', '5-[2,3-Bis(Chloranyl)phenyl]-2-[(3~{r},5~{s})-3,5-Dimethylpiperazin-1-Yl]pyrimidin-4-Amine', 'CHEMBL4473316', '5-(2,3-dichlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine', 'SCHEMBL23686219', 'BDBM50533679', 'AKOS040742629', 'MS-25451', 'HY-121879', 'CS-0083598', 'Q27455903', '5-(2,3-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine', '5OA', 'SHP836', 'SHP836', '1957276-35-5']	351.101751	2.07796	positive	mcebio	pluskal_mce_1D3_B13_id
YUYPWAMLWZVHAE-KAVGSWPWSA-N	YUYPWAMLWZVHAE	O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CNCC1=Cc1ccc([N+](=O)[O-])cc1	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1	RA-9	['RA-9', '919091-63-7', '(3E,5E)-3,5-bis(4-nitrobenzylidene)piperidin-4-one', 'NSC685125', '(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one', '330450-41-4', '3,5-bis(4-nitrobenzylidene)piperidin-4-one', '3,5-bis((E)-4-nitrobenzylidene)piperidin-4-one', 'CHEMBL348877', 'SCHEMBL14797847', 'YUYPWAMLWZVHAE-KAVGSWPWSA-N', 'RA-9?', 'EX-A7566', 'AKOS040759407', 'NSC-685125', 'RA-9, >=98% (HPLC)', 'BS-46073', 'HY-136528', 'CS-0130075', '(3E,5E)-3,5-bis[(4-nitrophenyl)methylene]piperidin-4-one', '4-Piperidinone,5-bis[(4-nitrophenyl)methylene]-, (E,E)-', '4-Piperidinone, 3,5-bis[(4-nitrophenyl)methylene]-, (3E,5E)-', 'MFCD28400615', '3,5-Bis(4-nitrobenzylidene)-4-piperidone', '(3E,5E)-3,5-Bis(4-nitrobenzylidene)piperidine-4-one', 'RA-9', 'RA-9', '919091-63-7']	365.101171	2.27166	positive	mcebio	pluskal_mce_1D3_B13_id
CUHVIMMYOGQXCV-UHFFFAOYSA-N	CUHVIMMYOGQXCV	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Medetomidine	['Medetomidine', '86347-14-0', 'Medetomidina', '4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole', 'Medetomidinum', 'Medetomidinum [Latin]', 'Medetomidina [Spanish]', '4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', '5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', 'UNII-MR15E85MQM', 'MR15E85MQM', '(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole', 'CHEBI:48552', '(RS)-4-(alpha,2,3-Trimethylbenzyl)imidazol', 'C13H16N2', '1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-', 'CHEMBL77921', 'DTXSID6048258', '1H-Imidazole, 4-(1-(2,3-dimethylphenyl)ethyl)-', 'Medetomidine (INN)', 'Medetomidinum (Latin)', 'MEDETOMIDINE [INN]', '(+/-)-4-(alpha,2,3-trimethylbenzyl)imidazole', 'Dexmedetomidina', '4-[(R)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole', '1H-IMIDAZOLE, 4-(1-(2,3-DIMETHYLPHENYL)ETHYL)-, (+/-)-', 'Medetomidine [INN:BAN]', 'DoMtor', 'MFCD00880557', 'IH-Imidazole, 4(1-(2,3-dimethylphenyl)ethyl)-', 'Domitor (veterinary)', 'MEDETOMIDINE [MI]', 'Domitor [veterinary] (TN)', 'SCHEMBL26432', '6918-06-5', '(+)-(S)-4-[1-(2,3-dimethylphenyl) ethyl]-1H -imidazole monohydrochloride', 'DTXCID1028233', 'MEDETOMIDINE [GREEN BOOK]', 'HMS3651H20', '(S)-medetomidine; Dexmedetomidinum', 'BCP06913', 'BCP12592', 'BDBM50036913', 'MFCD00864346', 'MFCD24392996', 'AKOS016010776', 'AKOS037643760', 'CS-0734', 'DB11428', 'SB17478', 'AS-35172', 'HY-17034', 'SY114102', 'SY116126', 'NS00021377', 'D08165', 'AB01566810_01', 'EN300-7382825', 'A863235', 'L000223', 'L001361', 'Q427179', '(rs)-4-[1-(2,3-dimethylphenyl)ethyl]-3h-imidazole', 'BRD-A66563878-003-01-8', '(+/-)-4-(.ALPHA.,2,3-TRIMETHYLBENZYL)IMIDAZOLE', 'DB-060542', 'FT-0666307', 'FT-0670775', 'FT-0716677', '(+)-4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole', 'Medetomidine', 'Medetomidine', '86347-14-0']	200.131349	2.959500000000001	positive	mcebio	pluskal_mce_1D3_B13_id
SGWZVZZVXOJRAQ-UHFFFAOYSA-N	SGWZVZZVXOJRAQ	Cc1cc(O)cc(C)c1O	Cc1cc(O)cc(C)c1O	2,6-Dimethylhydroquinone	['2,6-Dimethylhydroquinone', '654-42-2', '2,6-dimethylbenzene-1,4-diol', 'm-Xylohydroquinone', '1,4-Benzenediol, 2,6-dimethyl-', 'm-Xhq', 'm-Xylene-2,5-diol', '2,6-Xylohydroquinone', '2,6-Xyloquinol', '2,6-Dimethyl-1,4-benzenediol', 'Metaxylohydroquinone', '3,5-Dimethylhydroquinone', 'DMHQ', '2,6-Dimethyl-p-benzohydroquinone', 'MXHQ', 'Hydroquinone, 2,6-dimethyl-', '1,4-Dihydroxy-2,6-dimethylbenzene', 'NSC 36868', '2,5-Dihydroxy-m-xylene', '2,6-dimethyl-benzene-1,4-diol', '20F4R79OM2', 'MFCD00016466', 'NSC-36868', '2,6-dimethyl hydroquinone', 'EINECS 211-505-2', 'BRN 1862397', 'AI3-60425', '2,6-Dimethylquinol', '2, 6-Xylohydroquinone', '1, 2,6-dimethyl-', 'Hydroquinone,6-dimethyl-', '2,6-dimethyl-hydroquinone', 'SCHEMBL22339', '4-06-00-05956 (Beilstein Handbook Reference)', 'UNII-20F4R79OM2', '4-hydroxy-2,6-dimethylphenol', '2,6-Dimethylhydroquinone, 8CI', 'CHEMBL4205770', 'DTXSID8060957', '2 pound not6-Dimethylhydroquinone', 'CHEBI:179263', '2, 6-Dimethyl-p-benzohydroquinone', '2,6-Dimethyl-1,4-benzenediol #', '2,6-dimethyl-1,4-dihydroxybenzene', 'NSC36868', '1.4-Dihydroxy-2,6-dimethylbenzene', '2,6-DIMETHYL-4-HYDROXYPHENOL', 'AKOS006228980', 'CS-W004874', 'DS-1948', 'HY-W004874', '2,6-DIMETHYL-1,4-HYDROQUINONE', 's10958', 'AC-15541', 'SY016834', 'DB-020242', 'D2667', 'NS00019915', 'A835117', 'Q-200215', 'InChI=1/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H', 'FT-0610703', '2,6-Dimethylhydroquinone', '2,6-Dimethylhydroquinone', '654-42-2']	138.06808	0.6803999999999999	missing	mcebio	pluskal_mce_1D3_B13_id
FRVSRBKUQZKTOW-UHFFFAOYSA-N	FRVSRBKUQZKTOW	CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C	CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C	SNDX-5613	['SNDX-5613', '2169919-21-3', 'revumenib', 'LZ0M43NNF2', 'SNDX5613', 'N-Ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide', '2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide', 'N-ethyl-2-((4-(7-(((1r,4r)-4-(ethylsulfonamido)cyclohexyl)methyl)-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl)oxy)-5-fluoro-N-isopropylbenzamide', 'Benzamide, N-ethyl-2-((4-(7-((trans-4-((ethylsulfonyl)amino)cyclohexyl)methyl)-2,7-diazaspiro(3.5)non-2-yl)-5-pyrimidinyl)oxy)-5-fluoro-N-(1-methylethyl)-', 'Benzamide, N-ethyl-2-[[4-[7-[[trans-4-[(ethylsulfonyl)amino]cyclohexyl]methyl]-2,7-diazaspiro[3.5]non-2-yl]-5-pyrimidinyl]oxy]-5-fluoro-N-(1-methylethyl)-', 'OQ4', 'REVUMENIB [INN]', 'REVUMENIB [USAN]', 'UNII-LZ0M43NNF2', 'SNDX5613 FREE BASE', 'SNDX-5613 FREE BASE', 'SNDX50613 FREE BASE', 'CHEMBL4650827', 'SCHEMBL19693219', 'SCHEMBL19693428', 'SCHEMBL24710933', 'GTPL11882', 'SNDX-50613 FREE BASE', 'GLXC-26408', 'SNDX-5613?', 'EX-A4343', 'NSC825775', 's8996', 'AKOS040738523', 'NSC-825775', 'AC-36885', 'MS-30854', 'HY-136175', 'CS-0120274', 'F82676', '2-[(4-{7-[(4-ethanesulfonamidocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-N-ethyl-5-fluoro-N-isopropylbenzamide', '2-{[4-(7-{[trans-4-(ethanesulfonamido)cyclohexyl]methyl}-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy}-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide', 'N-ethyl-5-fluoro-N-isopropyl-2-{[4-(7-{[(1r,4r)-4-ethanesulfonamidocyclohexyl]methyl}-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy}benzamide', 'SNDX-5613', 'SNDX-5613', '2169919-21-3']	630.336353	3.318660000000003	both	mcebio	pluskal_mce_1D3_B13_id
HZRSNVGNWUDEFX-UHFFFAOYSA-N	HZRSNVGNWUDEFX	COC(=O)N(OC)c1ccccc1COc1nn(-c2ccc(Cl)cc2)cc1	COC(=O)N(OC)c1ccccc1COc1nn(-c2ccc(Cl)cc2)cc1	Pyraclostrobin	['Pyraclostrobin', '175013-18-0', 'Pyraclostrobine', 'Headline', 'Cabrio', 'Methyl (2-(((1-(4-chlorophenyl)-1H-pyrazol-3-yl)oxy)methyl)phenyl)(methoxy)carbamate', 'Pyrachlostrobin', 'BAS-500F', 'UNII-DJW8M9OX1H', 'DJW8M9OX1H', 'Pyraclostrobin [ISO:BSI]', 'CHEBI:78780', 'HSDB 7497', 'DTXSID7032638', 'F 500', 'Carbamic acid, N-[2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]-N-methoxy-, methyl ester', 'DTXCID5012638', 'F-500', 'methyl 2-(1-(4-chlorophenyl)pyrazol-3-yloxymethyl)-N-methoxycarbanilate', 'DNDI1724943', 'Methyl N-(2-(1-(4-chlorophenyl)-1H-pyrazol-3-yloxymethyl)phenyl)-(N-methoxy)carbamate', 'methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate', 'methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate', 'Carbamic acid, (2-(((1-(4-chlorophenyl)-1H-pyrazol-3-yl)oxy)methyl)phenyl)methoxy-, methyl ester', 'METHYL N-(2-(((1-(4-CHLOROPHENYL)-1H-PYRAZOL-3-YL)OXY)METHYL)PHENYL)-N-METHOXYCARBAMATE', 'Cabrio EG', 'methyl (2-(((1-(4-chlorophenyl)-1H-pyrazol-3-yl)oxy)methyl)phenyl)methoxycarbamate', 'Methyl N-(2-(', 'Pyraclostrobin 10 microg/mL in Acetonitrile', 'PYRACLOSTROBIN [MI]', 'PYRACLOSTROBIN [ISO]', 'SCHEMBL18441', 'PYRACLOSTROBIN [HSDB]', 'CHEMBL519873', 'AMY3873', 'HY-N6626', 'Tox21_301130', 'BDBM50487137', 'MFCD03792774', 'AKOS015895785', 'Methyl {2-[1-(4-chlorophenyl)-1H-pyrazol-3-yloxymethyl]phenyl}methoxycarbamate', 'methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamate', 'USEPA/OPP Pesticide Code: 099100', 'NCGC00163895-01', 'NCGC00163895-02', 'NCGC00163895-03', 'NCGC00163895-04', 'NCGC00255029-01', 'AC-27490', 'BS-42142', 'Pyraclostrobin 1000 microg/mL in Toluene', 'CAS-175013-18-0', 'CS-0034419', 'NS00000390', 'C18561', 'A811704', 'Pyraclostrobin, PESTANAL(R), analytical standard', 'J-011054', 'Q1961265', 'Pyraclostrobin', 'Pyraclostrobin', '175013-18-0']	387.098584	3.1511600000000017	positive	mcebio	pluskal_mce_1D3_B14_id
RVIGBTUDFAGRTQ-UHFFFAOYSA-N	RVIGBTUDFAGRTQ	CCC(=O)NC1CCc2c(C1)c(OC)ccc2	CCC(=O)NC1CCc2c(C1)c(OC)ccc2	8-M-PDOT	['8-M-PDOT', '134865-70-6', '8-Methoxy-2-propionamidotetralin', 'AH-002', 'CHEMBL99377', 'N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide', 'N-(8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propionamide', 'SCHEMBL55299', 'M-PDOT, 8-', 'CHEBI:111166', 'HMS3267A12', 'HMS3412A17', 'HMS3676A17', 'AH 002', 'BDBM50045843', 'PDSP1_001814', 'PDSP2_001797', 'AKOS022488635', 'NCGC00024954-02', 'MS-23343', 'HY-101358', 'CS-0021215', 'L005063', 'SR-01000597468', 'SR-01000597468-1', 'BRD-A07232941-001-01-9', 'Q27190620', 'FT-0774238', '8-M-PDOT', '8-M-PDOT', '134865-70-6']	233.141579	1.5068699999999997	positive	mcebio	pluskal_mce_1D3_B14_id
ZCCUUQDIBDJBTK-UHFFFAOYSA-N	ZCCUUQDIBDJBTK	O=c1ccc2c(cc3occc3c2)o1	O=c1ccc2c(cc3occc3c2)o1	Psoralen	"['Psoralen', '66-97-7', 'Ficusin', '7H-Furo[3,2-g]chromen-7-one', 'Furocoumarin', 'Psoralene', '7H-Furo[3,2-g][1]benzopyran-7-one', 'Psorline-P', 'furo[3,2-g]chromen-7-one', '6,7-Furanocoumarin', 'Furo(3,2-g)-coumarin', ""Furo(2',3',7,6)coumarin"", ""Furo(4',5',6,7)coumarin"", 'Furo[3,2-g]coumarin', 'NSC 404562', 'CCRIS 4343', 'Manaderm', ""Furo[2',3':7,6]coumarin"", ""Furo[4',5':6,7]coumarin"", 'KTZ7ZCN2EX', 'UNII-KTZ7ZCN2EX', '7H-Furo(3,2-g)(1)benzopyran-7-one', 'HSDB 3528', '7H-Furo[3,2-g]benzopyran-7-one', 'EINECS 200-639-7', '6-Hydroxy-5-benzofuranacrylic acid beta-lactone', 'NSC-404562', 'BRN 0152784', ""Furo[2'.3':7.6]coumarin"", '5-Benzofuranacrylic acid, 6-hydroxy-, delta-lactone', 'CHEBI:27616', '6-hydroxy-5-benzofuranacrylic acid delta-lactone', 'CHEMBL164660', '2H-furo[3,2-g]chromen-2-one', '2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, delta-lactone', 'DTXSID00216205', '6-hydroxy-5-benzofuranacrylic acid gamma-lactone', '5-19-04-00445 (Beilstein Handbook Reference)', 'TNP00293', 'MFCD00010520', '3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone', 'PSORALEN (USP-RS)', 'PSORALEN [USP-RS]', ""furo(2',3':7,6)coumarin"", ""furo(4',5':6,7)coumarin"", '7H-Furo(3,2-g)chromen-7-one', 'C11H6O3', 'furo', 'furano[3,2-g]chromen-2-one', 'Psoralene (DCF)', 'Manaderm (TN)', 'Psoralen,(S)', 'Psoralen, 97%', ""Furo[4',7]coumarin"", 'PHYTOALEXIN-CMPD', 'PSORALEN [HSDB]', 'PSORALEN [MI]', 'PSORALEN [WHO-DD]', 'Oprea1_841692', 'SCHEMBL17835', 'Psoralen, analytical standard', 'MLS001304059', 'MEGxp0_001172', 'Psoralen, >=99% (HPLC)', 'ACon1_001579', 'pyrano[5,6-f]benzofuran-7-one', 'DTXCID60138696', '7-furo[3,2-g][1]benzopyranone', 'HMS2267L05', 'BCP04177', 'HY-N0053', '7H-Furo[3,2-g]chromen-7-one #', 'BDBM50331544', 'NSC404562', 's4737', 'AKOS004110987', 'AC-7968', 'CCG-266472', 'CS-3756', ""FURO(2',3':7',6)COUMARIN"", 'NCGC00017351-01', 'NCGC00017351-02', 'NCGC00017351-03', 'NCGC00017351-07', 'NCGC00142529-01', 'AS-59034', 'SMR000112587', 'NS00015842', 'P2077', '7H-Furo[3,2-g][1]benzopyran-7-one, 9CI', '6-hydroxy-5-benzofuranacrylic Acid deta-lacton', 'C09305', 'D08450', 'P-7850', 'A835599', 'Q417788', 'BRD-K47264279-001-01-4', '5-Benzofuranacrylic acid, 6-hydroxy-, .delta.-lactone', 'Z1201617131', '6-HYDROXY-5-BENZOFURANACRYLIC ACID .DELTA.-LACTONE', '2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, .delta.-lactone', 'InChI=1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6', 'STL564822', 'FT-0603268', 'Psoralen', 'Psoralen', '66-97-7']"	186.031694	2.58225	missing	mcebio	pluskal_mce_1D3_B14_id
GDNZNIJPBQATCZ-UHFFFAOYSA-N	GDNZNIJPBQATCZ	COc1cc2c(cc1)N(O)C(=O)C(O)O2	COc1cc2c(cc1)N(O)C(=O)C(O)O2	DIMBOA	['DIMBOA', '15893-52-4', '2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one', '2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one', '2H-1,4-BENZOXAZIN-3(4H)-ONE, 2,4-DIHYDROXY-7-METHOXY-', '2,4-Dihydroxy-7-methoxy-1,4-benzoxazinone', '2,4-Dihydroxy-7-methoxy-2H-benzo[b][1,4]oxazin-3(4H)-one', 'TI783RU0DR', '2,4-Dihydroxy-7-methoxy-2H,1,4-benzoxazin-3(4H)one', 'CHEBI:18048', '(+/-)-2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one', '2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one', 'UNII-TI783RU0DR', 'BRN 1078658', 'HBO', 'DIMBOA?', 'SCHEMBL912624', '(+/-)-DIMBOA', '(+/-)-DIMBOA;', 'CHEMBL2269101', 'DTXSID90936021', 'GDNZNIJPBQATCZ-UHFFFAOYSA-N', 'BCP31438', 'EX-A4012', 'HY-N7432', 'AKOS024385514', 'AS-77472', 'CS-0128391', 'C04720', 'D94538', 'Q1748422', '(2R)-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one', '2,4-dihydroxy-7-methoxy-4H-[1,4]benzoxazin-3-one', '2,4-dihydroxy-7-methoxy-2h,1,4-benzoxazin-3(4h)-one', '2,4-Dihydroxy-7-methoxy-1,4-benzoxazine-3-one (DIMBOA) 100 microg/mL in Acetonitrile', 'DIMBOA pound>>2,4-Dihydroxy-7-methoxy-1,4-benzoxazinone;2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one', 'InChI=1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H', '2,4-Dihydroxy-7-methoxy-1,4-benzoxazine-3-one', '2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one', 'DIMBOA', 'DIMBOA', '15893-52-4']	211.048072	-1.1772300000000002	missing	mcebio	pluskal_mce_1D3_B14_id
RCVZUIGCNAAMIC-UXBLZVDNSA-N	RCVZUIGCNAAMIC	CC(C)CN1C(=O)C(=CC(=O)O)c2c1c(F)ccc2	CC(C)CN1C(=O)/C(=C/C(=O)O)c2c1c(F)ccc2	ASP7663	['ASP7663', '1190217-35-6', 'ASP 7663', 'ASP-7663', '(2E)-2-[7-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid', 'CHEMBL1082283', 'SCHEMBL1061400', 'GTPL10274', 'DTXSID401336557', 'EX-A4561', 'BDBM50318498', 'AKOS025147333', 'MS-23709', 'ASP7663, >=98% (HPLC)', 'HY-101907', 'CS-0022157', 'G14610', '2-(7-fluoro-1-isobutyl-2-oxoindolin-3-ylidene)acetic acid', '(2E)-2-[7-Fluoro-1,2-dihydro-1-(2-methylpropyl)-2-oxo-3H-indol-3-ylidene]acetic acid', 'ASP7663', 'ASP7663', '1190217-35-6']	263.095772	1.86098	negative	mcebio	pluskal_mce_1D3_B14_id
XJQPQKLURWNAAH-UHFFFAOYSA-N	XJQPQKLURWNAAH	COc1c(O)ccc(CNC(=O)CCCCCCC(C)C)c1	COc1c(O)ccc(CNC(=O)CCCCCCC(C)C)c1	Dihydrocapsaicin	['Dihydrocapsaicin', '19408-84-5', 'N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide', '6,7-Dihydrocapsaicin', 'dihydro capsaicin', '8-Methyl-N-vanillylnonanamide', 'Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-', 'CCRIS 1589', 'CHEBI:46932', 'N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide', '8-methyl dihydrocapsaicin', 'Nonanamide, 8-methyl-N-vanillyl-', 'UNII-W9BV32M08A', 'BRN 2815150', '8-methyl-N-vanillyl-nonanamide', 'W9BV32M08A', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methylnonanamide', 'CAPSAICIN, DIHYDRO-', 'DTXSID4041864', 'Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-', 'TNP00314', 'MFCD00057794', 'DIHYDROCAPSAICIN (USP-RS)', 'DIHYDROCAPSAICIN [USP-RS]', 'SR-01000075976', 'Dihydrocapsacine', 'Dihydrocapsaicin, Nonanamide, 8-methyl-N-vanillyl- (7CI,8CI); 6,7-Dihydrocapsaicin; Capsaicin, dihydro-; Dihydrocapsaicin', 'Dihydrocapsaicin,(S)', 'Lopac-M-1022', 'Lopac0_000782', 'MLS002153458', 'SCHEMBL119080', 'CHEMBL311158', 'DTXCID2021864', 'HMS2232L10', 'HMS3262M06', 'HMS3371M21', 'HMS3649N17', 'BCP09851', 'HY-N0361', 'Dihydrocapsaicin, analytical standard', 'Tox21_500782', 'BDBM50231198', 'STL570272', 'ZB1859', 'AKOS016009558', 'CCG-204867', 'LP00782', 'SDCCGSBI-0050760.P002', 'NCGC00015645-01', 'NCGC00015645-02', 'NCGC00015645-03', 'NCGC00015645-04', 'NCGC00015645-05', 'NCGC00015645-06', 'NCGC00015645-13', 'NCGC00094119-01', 'NCGC00094119-02', 'NCGC00094119-03', 'NCGC00261467-01', '1ST40113', 'AC-23369', 'AS-77558', 'SMR001230817', 'DB-044848', 'CS-0008911', 'EU-0100782', 'NS00015067', 'S9086', 'Dihydrocapsaicin, from Capsicum sp., >=85%', 'C16952', 'M 1022', 'DIHYDROCAPSAICIN (CONSTITUENT OF CAPSICUM)', 'Q-100236', 'Q5276422', 'SR-01000075976-1', 'SR-01000075976-6', 'DIHYDROCAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC]', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-Nonanamide', 'Dihydrocapsaicin, United States Pharmacopeia (USP) Reference Standard', '1330261-21-6', 'CCRIS1589', 'FT-0624952', 'A14534', 'N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnonenamide', 'Dihydrocapsaicin', 'Dihydrocapsaicin', '19408-84-5']	307.214744	3.0340700000000016	positive	mcebio	pluskal_mce_1D3_B14_id
GSBFARPNIZUMHA-UHFFFAOYSA-N	GSBFARPNIZUMHA	COc1ccc(-c2c(C)[nH]nc2-c2c(O)cc(O)cc2)cc1	COc1ccc(-c2c(C)[nH]nc2-c2c(O)cc(O)cc2)cc1	394237-61-7	['394237-61-7', 'M77976', '4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol', '4-(4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl)benzene-1,3-diol', '0613LSI19F', '4-(4-(4-Methoxyphenyl)-5-methyl-1H-pyrazol-3-yl)-1,3-benzenediol', 'M-77976', '3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1H-pyrazole', '1,3-Benzenediol, 4-(4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl)-', '4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-1,3-benzenediol', '2zdx', 'PDHK RIKEN', 'Cambridge id 6644998', 'Oprea1_401679', 'Oprea1_567757', 'MLS006011833', 'UNII-0613LSI19F', 'CHEMBL192894', 'SCHEMBL1528328', 'BDBM15365', 'GSBFARPNIZUMHA-UHFFFAOYSA-N', 'HMS3604K22', 'STK888392', 'AKOS002164191', 'DB08356', 'NCGC00263231-01', 'MS-24247', 'SMR003240242', 'HY-114702', 'CS-0064130', 'NS00069906', 'G13095', 'AB00113935-01', 'SR-01000443979', 'SR-01000443979-1', 'Q27097572', 'F0758-0048', 'Z275258194', '4-[4-(4-Methoxy-phenyl)-5-methyl-1H-pyrazol-3-yl]-benzene-1,3-diol', '394237-61-7', 'M77976', '394237-61-7']	296.116092	1.2699399999999996	both	mcebio	pluskal_mce_1D3_B14_id
CMSUJGUHYXQSOK-UHFFFAOYSA-N	CMSUJGUHYXQSOK	Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1	Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1	Alobresib	['Alobresib', '1637771-14-2', 'GS-5829', 'Alobresib [INN]', '3QBL0BLP3D', '2-cyclopropyl-5-(3,5-dimethyl-4-isoxazolyl)-alpha,alpha-di-2-pyridinyl-1H-benzimidazole-7-methanol', '1H-benzimidazol-4-yl]di(pyridin-2-yl)methanol', '[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-', '(2-Cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1hbenzimidazol-4-yl)(dipyridin-2-yl)methanol', '[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol', 'GS5829,alobresib', 'UNII-3QBL0BLP3D', 'Alobresib (GS-5829)', 'ALOBRESIB [WHO-DD]', 'CHEMBL3982690', 'SCHEMBL16225351', 'BDBM249306', 'Gs 5829', 'BCP33313', 'EX-A3724', 's8961', 'AKOS040759425', 'DB14970', 'MS-27842', 'HY-109050', 'CS-0031496', 'C92675', 'F81315', 'GS-5829;GS 5829;GS5829', 'US9458145, 1020-104', '(2-CYCLOPROPYL-6-(3,5-DIMETHYLISOXAZOL-4-YL)-1H-BENZO[D]IMIDAZOL-4-YL)DI(PYRIDIN-2-YL)METHANOL', '[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-1,3-benzodiazol-4-yl]bis(pyridin-2-yl)methanol', 'Alobresib', 'Alobresib', '1637771-14-2']	437.185175	3.6496400000000015	both	mcebio	pluskal_mce_1D3_B14_id
CXBGOBGJHGGWIE-ACSXSLCXSA-N	CXBGOBGJHGGWIE	CCC12C=CCN3CCC4(c5c(cc(OC)cc5)N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32	CC[C@]12C=CCN3CC[C@@]4(c5c(cc(OC)cc5)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32	Vindoline	['Vindoline', 'Vindolin', '2182-14-1', '(-)-Vindoline', '571PJ1LW03', 'NSC91994', 'NSC-91994', 'SR-05000002168', 'NSC-628056', 'NSC 91994', 'VINDOLINE [MI]', 'SCHEMBL234532', 'UNII-571PJ1LW03', 'MEGxp0_001802', 'CHEMBL2001832', 'ACon1_000494', 'CHEBI:16380', 'DTXSID901045589', 'Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12beta,19alpha)-', 'HY-N0687', 'Methyl 4-(acetyloxy)-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate', 'methyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate', 'Vindoline, >=98.0% (HPLC)', 'EINECS 218-558-0', 'MFCD27991347', 'NSC823866', 's3970', 'AKOS032962057', 'CCG-208615', 'NSC 628056', 'NSC-823866', 'SMP2_000150', 'NCGC00163666-02', 'NCI60_042033', 'CS-0009711', 'SR-05000002168-2', 'SR-05000002168-3', 'BRD-K64280411-001-01-7', 'Q15427936', '(2.BETA.,3.BETA.,4.BETA.,5.ALPHA.,12.BETA.,19.ALPHA.)-4-(ACETYLOXY)-6,7-DIDEHYDRO-3-HYDROXY-16-METHOXY-1-METHYLASPIDOSPERMIDINE-3-CARBOXYLIC ACID METHYL ESTER', '(2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(Acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methylaspidospermidine-3-carboxylic acid', '57794-53-3', 'ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 4-(ACETYLOXY)-6,7-DIDEHYDRO-3-HYDROXY-16-METHOXY-1-METHYL-, METHYL ESTER, (2.BETA.,3.BETA.,4.BETA.,5.ALPHA.,12R,19.ALPHA.)-', 'Aspidospermidine-3-carboxylic acid,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2.beta.,3.beta.,4.beta.,5.alpha.,12.beta.,19.alpha.)-', 'Methyl (3aR,4R,5S,5aR,10bR,13aR)-4-(acetyloxy)-3a-ethyl-5-hydroxy-8- methoxy-6-methyl-3a,4,5,5a,6,11,12,13a-octahydro-1H-indolizino[8,1- cd]carbazole-5-carboxylate', 'Methyl (2bet.,3bet.,4bet.,5alp.,12R,19alp.)-4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methylaspidospermidine-3-carboxylate', 'Vindoline', 'Vindoline', '2182-14-1']	456.226037	0.7435700000000012	positive	mcebio	pluskal_mce_1D3_B14_id
AGVNHDNTFYHZNL-QGZVFWFLSA-N	AGVNHDNTFYHZNL	Cc1cc(S(=O)(=O)N(C)C(C)CCN2CCC(C)CC2)ccc1	Cc1cc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)ccc1	195199-95-2	['195199-95-2', 'SB 258719', 'SB-258719', 'GF43CP5LXQ', 'SB258719', 'N,3-dimethyl-N-[(2R)-4-(4-methylpiperidin-1-yl)butan-2-yl]benzenesulfonamide', 'UNII-GF43CP5LXQ', 'CHEMBL12264', '3-METHYL-N-[(1R)-1-METHYL-3-(4-METHYL-1-PIPERIDINYL)PROPYL]-N-METHYLBENZENESULFONAMIDE HYDROCHLORIDE', '(R)-N,3-dimethyl-N-(4-(4-methylpiperidin-1-yl)butan-2-yl)benzenesulfonamide', 'Benzenesulfonamide, N,3-dimethyl-N-(1-methyl-3-(4-methyl-1-piperidinyl)propyl)-, (R)-', 'Benzenesulfonamide, N,3-dimethyl-N-[1-methyl-3-(4-methyl-1-piperidinyl)propyl]-, (R)-', 'GTPL281', 'SCHEMBL2471088', 'TQP0829', 'DTXSID201029788', 'BDBM50098550', 'HY-U00443', 'AKOS040737641', 'MS-25158', 'CS-0035396', 'SB-258,719', 'G13316', 'SB-258719, >=98% (HPLC)', 'Q855345', '4-Methyl-1-[(R)-3-methyl-4-(toluene-3-sulfonyl)-pentyl]-piperidine', '(r)-3,n-dimethyl-n-[1-methyl-3-(4-methylpiperidin-1-yl)propyl]benzene sulfonamide', '3,N-Dimethyl-N-[(R)-1-methyl-3-(4-methyl-piperidin-1-yl)-propyl]-benzenesulfonamide', '3,N-Dimethyl-N-[1-methyl-3-(4-methyl-piperidin-1-yl)-propyl]-benzenesulfonamide', 'Benzenesulfonamide, N,3-dimethyl-N-[(1R)-1-methyl-3-(4-methyl-1-piperidinyl)propyl]-', 'N,3-Dimethyl-N-[(1R)-1-methyl-3-(4-methyl-1-piperidinyl)propyl]benzenesulfonamide', 'N,3-Dimethyl-N-[(2R)-4-(4-methyl-1-piperidinyl)-2-butanyl]benzenesulfonamide', '3,N-Dimethyl-N-[1-methyl-3-(4-methyl-piperidin-1-yl)-propyl]-benzenesulfonamide (SB-258719)', '195199-95-2', 'SB 258719', '195199-95-2']	338.202799	2.963300000000001	positive	mcebio	pluskal_mce_1D3_B14_id
BKCVMAZDKFQPHB-UHFFFAOYSA-N	BKCVMAZDKFQPHB	CC(=O)NCCCCNCCCNC(C)=O	CC(=O)NCCCCNCCCNC(C)=O	N1,N8-diacetylspermidine	['N1,N8-diacetylspermidine', '82414-35-5', 'N-[4-(3-acetamidopropylamino)butyl]acetamide', 'Acetamide, N-[3-[[4-(acetylamino)butyl]amino]propyl]-', 'NSC685959', 'N1,N8-di-acetylspermidine', 'SCHEMBL2128046', 'CHEMBL2008816', 'CHEBI:139328', 'AKOS040744307', 'NCI60_030941', 'HY-129912', 'CS-0108423', 'G13474', 'N-{3-[(4-acetamidobutyl)amino]propyl}acetamide', 'N-[4-(3-acetamido-propylamino)-butyl]-acetamide', 'Q3869334', 'N-(3-((4-(Acetylamino)butyl)amino)propyl)acetamide hydrochloride', '178244-42-3', 'N1,N8-Diacetylspermidine (hydrochloride)', 'N-[4-(3-acetamidopropylamino)butyl]acetamide;hydrochloride', 'N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide hydrochloride', 'N-[4-[[3-(acetylamino)propyl]amino]butyl]-acetamide,monohydrochloride', 'CHEMBL1994850', 'HY-129912A', 'NSC-685959', 'MS-23754', 'CS-0108424', 'N-{3-[(4-Acetamidobutyl)amino]propyl}acetamidehydrochloride', 'N1,N8-diacetylspermidine', 'N1,N8-Diacetylspermidine (hydrochloride)', '178244-42-3']	229.179027	0.0185000000000011	positive	mcebio	pluskal_mce_1D3_B15_id
KTOLOIKYVCHRJW-XZMZPDFPSA-N	KTOLOIKYVCHRJW	[N-]=[N+]=NC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O	[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O	Azvudine	"['Azvudine', '1011529-10-4', 'RO-0622', ""4'-C-azido-2'-deoxy-2'-fluoro-beta-D-arabinocytidine"", '4-amino-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', '4-amino-1-((2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Azvudine?', '4-amino-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'CHEMBL519846', 'FNCRO-0622', 'SCHEMBL15866623', 'DTXSID901027757', 'GLXC-25994', '4-Amino-1-(4-C-azido-2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-2(1H)-pyrimidinone;4-Amino-1-(4-C-azido-2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-2(1H)-pyrimidinone', 'EX-A7288', 'AKOS040741284', 'HY-19314', 'TS-07964', '1ST178922', 'CS-0015081', 'F86375', 'A848947', '2(1H)-PyriMidinone, 4-aMino-1-(4-C-azido-2-deoxy-2-fluoro-b-D-arabinofuranosyl)-', '1333126-31-0', 'Azvudine (hydrochloride)', '4-amino-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride', 'CHEMBL1822611', 'HY-19314A', 'MS-24788', 'CS-0127902', 'RO-0622 (hydrochloride); FNC (hydrochloride)', 'Azvudine', 'Azvudine (hydrochloride)', '1333126-31-0']"	286.082581	-0.4285199999999999	both	mcebio	pluskal_mce_1D3_B15_id
LDZJFVOUPUFOHX-UHFFFAOYSA-N	LDZJFVOUPUFOHX	Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O	Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O	PCO371	['PCO371', '1613373-33-3', 'PCO-371', 'TE53TU0WSQ', '2,4-Imidazolidinedione, 1-(3,5-dimethyl-4-(2-((4-oxo-2-(4-(trifluoromethoxy)phenyl)-1,3,8-triazaspiro(4.5)dec-1-en-8-yl)sulfonyl)ethyl)phenyl)-5,5-dimethyl-', 'PC-0371', '1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione', '1-(3,5-dimethyl-4-(2-((4-oxo-2-(4-(trifluoromethoxy)phenyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl)ethyl)phenyl)-5,5-dimethylimidazolidine-2,4-dione', 'UNII-TE53TU0WSQ', 'CHEMBL3976807', 'SCHEMBL17104864', 'US9428505, Compound 7', 'BDBM64562', 'GTPL12788', 'LDZJFVOUPUFOHX-UHFFFAOYSA-N', 'BCP31012', 'EX-A2839', 'PCO-371; PCO 371', 'AKOS040742371', 'DB14946', 'SB19668', 'compound 16c [PMID: 32022560]', 'AC-31576', 'MS-30887', 'HY-100856', 'CS-0020524', '1-(3,5-Dimethyl-4-(2-((4-oxo-2-(4-(trifluoromethoxy)phenyl)-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)sulfonyl)ethyl)phenyl)-5,5-dimethylimidazolidine-2,4-dione', 'J3.591.565F', 'PCO371', 'PCO371', '1613373-33-3']	635.202539	2.25848	both	mcebio	pluskal_mce_1D3_B15_id
YWKJNRNSJKEFMK-PQFQYKRASA-O	YWKJNRNSJKEFMK	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCCC4)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCCC4)CS[C@H]12)c1csc(N)n1	Cefquinome	['Cefquinome', '(7R)-7-[(2-Amino-4-thiazolyl)(methoxyimino)acetylamino]-3-[[(5,6,7,8-tetrahydroquinolinium)-1-yl]methyl]cepham-3-ene-4-carboxylic acid', '118443-89-3', 'Cefquinome (sulfate)', 'Cefquinome sulfate', '1-(((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(methoxyimino)acetamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl)-5,6,7,8-tetrahydroquinolin-1-ium hydrogensulfate', 'HY-N6665', 'AKOS015920453', 'CCG-270278', 'DS-13896', 'CS-0083207', 'J-003754', 'Cefquinome sulfate, VETRANAL(TM), analytical standard', '(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl] amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate sulfate', 'Quinolinium, 1-[[(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-5,6,7,8-tetrahydro-, sulfate (1:1)', 'Cefquinome', 'Cefquinome (sulfate)', '118443-89-3']	529.132236	0.1361600000000026	positive	mcebio	pluskal_mce_1D3_B15_id
YKRGDOXKVOZESV-WRJNSLSBSA-N	YKRGDOXKVOZESV	CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O	C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Paeoniflorin	['Paeoniflorin', '23180-57-6', 'Peoniflorin', 'Paeonia moutan', 'NSC 178886', 'UNII-21AIQ4EV64', '21AIQ4EV64', 'CCRIS 6494', 'EINECS 245-476-2', 'PAEONIFLORIN (USP-RS)', 'PAEONIFLORIN [USP-RS]', 'NSC-178886', '((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl benzoate', 'b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl', 'MFCD00869331', 'NSC178886', '.BETA.-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-5B-((BENZOYLOXY)METHYL)TETRAHYDRO-5-HYDROXY-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL', '.beta.-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl', 'Paeoniflorin (>80%)', 'PEONIFLORIN [INCI]', 'SCHEMBL549033', 'CHEBI:7889', 'CHEMBL4303209', 'DTXSID2042648', 'Paeoniflorin, analytical standard', 'Paeoniflorin, >=98% (HPLC)', 'YKRGDOXKVOZESV-WRJNSLSBSA-N', 'HMS3884D17', 'HY-N0293', 's2410', 'AKOS025311455', 'CCG-269549', 'AS-12193', 'beta-D-Glucopyranoside, (1aS,2R,3aR,5R,5aR,5bS)-5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl', '1ST157242', 'NS00027374', 'C09959', 'AB01566855_01', 'Q-100296', 'Q7124104', '((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methylbenzoate', '.BETA.-D-GLUCOPYRANOSIDE, 5B-((BENZOYLOXY)METHYL)TETRAHYDRO-5-HYDROXY-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL, (1AR-(1A.ALPHA.,2.BETA.,3A.ALPHA.,5.ALPHA.,5A.ALPHA.,5B.ALPHA.))-', '[(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate', '[hydroxy-methyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]yl]methyl benzoate', '5b-((Benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-lH-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl-beta-D-glucopyranoside', 'beta-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-5B-((BENZOYLOXY)METHYL)TETRAHYDRO-5-HYDROXY-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL', 'beta-D-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, (1aR-(1a-alpha,2-beta,3a-alpha,5-alpha,5a-alpha,5b-alpha))-', 'beta-d-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, (1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha))-', 'Paeoniflorin', 'Paeoniflorin', '23180-57-6']	480.163162	-1.4122099999999986	negative	mcebio	pluskal_mce_1D3_B15_id
VPHPQNGOVQYUMG-UHFFFAOYSA-N	VPHPQNGOVQYUMG	COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1	COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1	Liranaftate	['Liranaftate', '88678-31-3', 'Piritetrate', 'Liranaftate [INN]', 'Zefnart', 'M-732', 'Piritetrate;M-732', 'O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxypyridin-2-yl)-N-methylcarbamothioate', 'O-(5,6,7,8-tetrahydronaphthalen-2-yl) (6-methoxypyridin-2-yl)(methyl)carbamothioate', 'DTXSID6046470', '5253IGO5X3', 'O-(5,6,7,8,-Tetrahydro-2-naphthyl) 6-methoxy-N-methylthio-2-pyridinecarbamate', 'NCGC00164601-01', 'Liranaftato', 'Liranaftatum', 'DTXCID4026470', 'Liranaftatum [INN-Latin]', 'Liranaftato [INN-Spanish]', 'O-(5,6,7,8-TETRAHYDRO-2-NAPHTHYL) N-(6-METHOXY-2-PYRIDYL)-N-METHYLTHIOCARBAMATE', 'CAS-88678-31-3', 'Piritetate', 'UNII-5253IGO5X3', 'Zefnart (TN)', 'M-732; Piritetrate', 'Liranaftate (JAN/INN)', 'LIRANAFTATE [MI]', 'LIRANAFTATE [JAN]', 'LIRANAFTATE [MART.]', 'LIRANAFTATE [WHO-DD]', 'MLS006011138', 'SCHEMBL180466', 'CHEMBL1591365', 'CHEBI:31775', 'GLXC-25562', 'HMS3714A16', 'BCP11494', 'HY-B0348', 'O-tetralin-6-yl N-(6-methoxy-2-pyridyl)-N-methyl-carbamothioate', 'Tox21 112223', 'Tox21_112223', 'MFCD00865576', 's1997', 'AKOS015852015', 'Tox21_112223_1', 'AB07498', 'AC-3400', 'CCG-220727', 'NCGC00164601-02', 'NCGC00164601-03', 'AS-56279', 'Carbamothioic acid, (6-methoxy-2-pyridinyl)methyl-, O-(5,6,7,8-tetrahydro-2-naphthalenyl) ester', 'SMR002204143', 'FT-0630959', 'L0301', 'NS00126071', 'D01550', 'AB01566849_01', 'SR-01000872646', 'SR-01000872646-1', 'Q27167100', '(6-METHOXY-2-PYRIDINYL)-METHYLCARBAMOTHIOIC ACID', 'O-(5,6,7,8-Tetrahydronaphthalen-2-yl) (6-methoxypyridin-2-yl)methylthiocarbamate', 'O-5,6,7,8-tetrahydronaphthalen-2-yl 6-methoxypyridin-2-yl(methyl)carbamothioate', '(6-Methoxypyridin-2-yl)(methyl)carbamothioic Acid O-(5,6,7,8-Tetrahydronaphthalen-2-yl) Ester', 'ACT06298', 'Piritetrate; M-732', 'Liranaftate', 'Liranaftate', '88678-31-3']	328.124549	2.3542500000000004	positive	mcebio	pluskal_mce_1D3_B15_id
HCYAFALTSJYZDH-UHFFFAOYSA-N	HCYAFALTSJYZDH	CNCCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	desipramine	['desipramine', 'Norimipramine', '50-47-5', 'Desmethylimipramine', 'Monodemethylimipramine', 'Desipramin', 'Demethylimipramine', 'Desimipramine', 'Dimethylimipramine', 'Dezipramine', 'Methylaminopropyliminodibenzyl', 'Imipramine, demethyl-', 'desipraminum', 'Desimpramine', 'Desipramina', 'DMI (pharmaceutical)', '3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE', 'N-(3-Methylaminopropyl)iminobibenzyl', 'Desipramine (D4)', 'Norpramine', 'Pertrofane', 'Sertofran', '5-(gamma-Methylaminopropyl)iminodibenzyl', 'DMI 50475', 'Desipraminum [INN-Latin]', 'Desipramina [INN-Spanish]', 'N-desmethylimipramine', 'Treyzafagit', 'CCRIS 7091', 'HSDB 3052', 'EINECS 200-040-0', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine', 'Desipramine (INN)', 'UNII-TG537D343B', 'BRN 1432747', '10,11-Dihydro-5-(3-methylaminopropyl)-5H-dibenz(b,f)azepine', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N-methyl-', 'CHEBI:47781', 'TG537D343B', 'CHEMBL72', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N-methyl-', 'DTXSID6022896', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(methylamino)propyl)-', 'DESIPRAMINE [INN]', 'Desipraminum (INN-Latin)', 'Desipramina (INN-Spanish)', 'Desipramine [INN:BAN]', '10,11-dihydro-5-(3-(methylamino)propyl)-5h-dibenz(b,f)azepine', 'Desmethylimipramine;Imipramine,demethyl-;Methylaminopropyliminodibenzyl', 'CAS-58-28-6', 'NCGC00015340-02', '5H-Dibenz[b,f]azepine, 10,11-dihydro-5-[3-(methylamino)propyl]-', '3-(10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N-methylpropan-1-amine', 'Imipramine-M Nor', 'Desipramine;Norpramin', 'Desipramine Free Base', '(3-(10H,11H-Dibenzo[b,f]azepin-5-yl)propyl)methylamine', 'Pertofran (Salt/Mix)', 'Spectrum_000441', 'Pertofrane (Salt/Mix)', 'IMIPRAMINE_met001', 'DESIPRAMINE [MI]', 'Prestwick0_000343', 'Prestwick1_000343', 'Prestwick2_000343', 'Prestwick3_000343', 'Spectrum2_000091', 'Spectrum3_000379', 'Spectrum4_000314', 'Spectrum5_000833', 'Lopac-D-3900', 'DESIPRAMINE [HSDB]', 'DESIPRAMINE [VANDF]', 'Lopac0_000358', 'SCHEMBL34384', 'BSPBio_000405', 'BSPBio_002137', 'DESIPRAMINE [WHO-DD]', 'KBioGR_000928', 'KBioSS_000921', 'DivK1c_000190', 'SPBio_000042', 'SPBio_002326', 'BPBio1_000447', 'DTXCID902896', 'GTPL2399', 'BDBM35229', 'HY-B1272A', 'KBio1_000190', 'KBio2_000921', 'KBio2_003489', 'KBio2_006057', 'KBio3_001357', 'N06AA01', 'NINDS_000190', '10, 11-Dihydro-N-methyl-5H-dibez[b,f]azepine-5-propanamine', 'HMS3430H03', 'HMS3742I19', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-propan-1-amine', 'STK735144', 'AKOS001681456', 'CCG-118231', 'CS-8193', 'DB01151', 'SDCCGSBI-0050346.P005', '4-(2H-Tetrazol-5-yl)phenylboronicacid', 'IDI1_000190', 'NCGC00015340-01', 'NCGC00015340-03', 'NCGC00015340-04', 'NCGC00015340-05', 'NCGC00015340-06', 'NCGC00015340-07', 'NCGC00015340-08', 'NCGC00015340-09', 'NCGC00015340-10', 'NCGC00015340-11', 'NCGC00015340-13', 'NCGC00015340-22', 'NCGC00024375-04', 'AC-15977', 'SBI-0050346.P004', 'AB00053450', 'NS00010406', 'C06943', 'D07791', 'AB00053450_14', 'EN300-18293453', 'L001089', 'Q423288', 'BRD-K60762818-003-15-3', 'IMIPRAMINE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', '5-(3-methylaminopropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine', '5H-Dibenzo[b, f]azepine, N-(3-methylaminopropyl)-, 10,11-Dihydro', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methyl-1-propanamine #', 'N-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N-methylamine', '(3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amine', '(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(methyl)amine', 'FT-0666024', '[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamine', '58-28-6', 'Desipramine hydrochloride', 'Norpramin', 'Desipramine Hcl', 'Pertofrane', 'Pertofran', 'DMI hydrochloride', 'Norpolake', 'Nortimil', 'Desmethylimipramine chloride', 'NSC-114901', 'Desipramine monohydrochloride', 'RMI 9,384A', 'Demethylimipramine hydrochloride', 'Imipraminedemethyl hydrochloride', 'Desmethylimipramine hydrochloride', 'EX 4355', 'Desmethylimipramine monohydrochloride', 'G-35020', 'JB-8181', 'Desimipramine, hydrochloride', 'JB 8181', 'N-(gamma-Methylaminopropyl)iminodibenzyl hydrochloride', 'G 35020', 'EX-4355', '58-28-6 (HCl)', '10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine monohydrochloride', 'MLS000028418', '1Y58DO4MY1', 'CHEBI:4449', 'DTXSID9046942', 'RMI-9384A', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N-methyl-, monohydrochloride', 'GMI', 'Pertofrin', 'Petylyl', 'SMR000036827', '10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine hydrochloride', 'DTXCID7026942', '3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine hydrochloride', '[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamine hydrochloride', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;hydrochloride', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N-methyl-, monohydrochloride', 'SR-01000003060', 'EINECS 200-373-1', 'NSC 114901', 'iren', 'UNII-1Y58DO4MY1', 'Pertrofan', 'Norpramin (TN)', 'Prestwick_706', 'MFCD00058108', 'Desipramin hydrochloride', 'CPD000036827', 'Desipramine hydrochloride [USAN:USP:JAN]', 'Opera_ID_943', 'Epitope ID:224551', '10,f]azepine hydrochloride', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(methylamino)propyl)-, hydrochloride', 'CHEMBL1696', 'SCHEMBL41992', 'MLS000038088', 'MLS001056757', 'MLS002222246', 'MLS002548871', 'SPECTRUM1500227', 'REGID_for_CID_65327', '10,f]azepine monohydrochloride', 'Desmethylimipramine-hydrochloride', 'HMS1569E07', 'HMS1920C22', 'Pharmakon1600-01500227', 'ALBB-025959', 'BCP29731', 'EX-A3768', 'HY-B1272', 'Tox21_110129', 'Tox21_500358', 'CCG-38909', 'Desipramine hydrochloride (JAN/USP)', 'NSC114901', 'NSC756719', 's5485', 'DESIPRAMINE HYDROCHLORIDE [MI]', 'AKOS015994722', 'Tox21_110129_1', 'CS-8201', 'DESIPRAMINE HYDROCHLORIDE [JAN]', 'KS-1296', 'LP00358', 'NC00681', 'NSC-756719', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(methylamino)propyl)-, monohydrochloride', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N-methyl-,monohydrochloride', 'DESIPRAMINE HYDROCHLORIDE [USAN]', 'DESIPRAMINE HYDROCHLORIDE [MART.]', 'DESIPRAMINE HYDROCHLORIDE [VANDF]', 'NCGC00015340-14', 'NCGC00093794-01', 'NCGC00093794-02', 'NCGC00093794-03', 'NCGC00093794-04', 'NCGC00093794-05', 'NCGC00261043-01', 'AC-33180', 'DESIPRAMINE HYDROCHLORIDE [USP-RS]', 'DESIPRAMINE HYDROCHLORIDE [WHO-DD]', 'DB-053177', 'WLN: T C676 BN&T&J B3M1 &GH', 'EU-0100358', 'FT-0603109', 'FT-0666023', 'D 3900', 'D00812', 'DESIPRAMINE HYDROCHLORIDE [EP MONOGRAPH]', 'DESIPRAMINE HYDROCHLORIDE [ORANGE BOOK]', 'DESIPRAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'EN300-7373300', '5-(4-ISOPROPOXYPHENYL)-5-OXOPENTANOICACID', 'Desipramine hydrochloride, >=98% (TLC), powder', 'SR-01000003060-2', 'SR-01000003060-8', 'Q27106387', 'N-(.gamma.-Methylaminopropyl)iminodibenzyl hydrochloride', 'Z2106607416', '5H-Dibenz[b, 10,11-dihydro-N-methyl-, monohydrochloride', '5-(3-Methylaminopropyl)-5H-dibenz[b,f]azepine hydrochloride', 'Desipramine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '5H-Dibenz[b, 10,11-dihydro-5-[3-(methylamino)propyl]-, hydrochloride', '5H-Dibenz[b, 10,11-dihydro-5-[3-(methylamino)propyl]-, monohydrochloride', 'Desipramine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '10,11-Dihydro-N-methyl-5H-dibenz[b,f]azepine-5-propanamine monohydrochloride', '10-11-Dihydro-N-methyl-5H-dibenz(Z)[b,f]azepine-5-propanamine hydrochloride', '5H-DIBENZ[B,F]AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N-METHYL-,MONOHCL', 'Desipramine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Desipramine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amine hydrochloride', 'desipramine', 'Desipramine hydrochloride', '58-28-6']	266.178299	2.662160000000001	positive	mcebio	pluskal_mce_1D3_B15_id
JKKRYYTVQXUOKL-UHFFFAOYSA-N	JKKRYYTVQXUOKL	CC(C)N(C)c1c(-c2ccc(F)cc2)nc2ccc(C(=O)O)cc2n1	CC(C)N(C)c1c(-c2ccc(F)cc2)nc2ccc(C(=O)O)cc2n1	1268863-35-9	['1268863-35-9', 'BioE-1115', '2-(4-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid', '2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid', '2-(4-fluorophenyl)-3-[isopropyl(methyl)amino]quinoxaline-6-carboxylic acid', 'BioE-1115?', 'SCHEMBL1458645', 'BioE 1115;BioE1115', 'CHEMBL3717264', 'C19H18FN3O2', 'JKKRYYTVQXUOKL-UHFFFAOYSA-N', 'BDBM463485', 'BCP32544', 'US10781185, Example 57', 'AKOS040732605', 'MS-25167', 'HY-129571', 'CS-0106727', 'D96108', 'EN300-201231', 'A904086', 'Z1913115390', '1268863-35-9', 'BioE-1115', '1268863-35-9']	339.138305	2.734940000000001	both	mcebio	pluskal_mce_1D3_B15_id
JJUMFQGCQAUIFH-UHFFFAOYSA-N	JJUMFQGCQAUIFH	O=C1CCC(N2Cc3c(ccc(O)c3)C2=O)C(=O)N1	O=C1CCC(N2Cc3c(ccc(O)c3)C2=O)C(=O)N1	1416990-08-3	"['1416990-08-3', 'Lenalidomide-OH', '3-(5-Hydroxy-1-oxoisoindolin-2-yl)piperidine-2,6-dione', 'MFCD31794971', '3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione', '3-(5-hydroxy-1-oxo-3H-isoindol-2-yl)piperidine-2,6-dione', ""Lenalidomide-5'-?OH"", 'CHEMBL2324702', 'SCHEMBL20046061', '2417258-71-8', 'EX-A4425', 'AKOS040743410', 'AT17972', 'SB66203', 'AS-77254', 'BP-24499', 'SY266938', 'DB-135229', 'HY-133144', 'CS-0112251', 'EN300-1081947', 'A936193', 'Z2508928891', '3-(5-Hydroxy-1-oxo-2-isoindolinyl)piperidine-2,6-dione', '(3R)-3-(5-hydroxy-1-oxo-isoindolin-2-yl)piperidine-2,6-dione', '3-(1,3-Dihydro-5-hydroxy-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione', '3-(5-hydroxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione', '1416990-08-3', 'Lenalidomide-OH', '1416990-08-3']"	260.079707	-0.41863	both	mcebio	pluskal_mce_1D3_B15_id
IYBLVRRCNVHZQJ-UHFFFAOYSA-N	IYBLVRRCNVHZQJ	O=c1cc(-c2ccccc2)oc2cccc(O)c12	O=c1cc(-c2ccccc2)oc2cccc(O)c12	5-Hydroxyflavone	['5-Hydroxyflavone', '491-78-1', 'Primuletin', '5-hydroxy-2-phenylchromen-4-one', '5-hydroxy-2-phenyl-4H-chromen-4-one', 'NSC-26745', '5-Hydroxy-2-phenylchromone', '5-Hydroxy-2-phenyl-4-benzopyrone', '5-Hydroxy-2-phenyl-chromen-4-one', 'NSC 26745', 'CHEMBL16807', 'MLS002639146', '378AE9MHL3', 'NSC26745', 'MFCD00016944', '4H-1-Benzopyran-4-one, 5-hydroxy-2-phenyl-', 'Primuliten', '5-hydroxy-flavone', 'EINECS 207-743-1', 'HYDROXYFLAVONE, 5-', 'UNII-378AE9MHL3', 'Oprea1_688541', '5-Hydroxyflavone, >=97%', 'FLAVONE, 5-HYDROXY-', 'BIDD:ER0489', 'SCHEMBL158303', 'SPECTRUM1501197', 'MEGxp0_001696', 'ACon1_001958', 'IYBLVRRCNVHZQJ-UHFFFAOYSA-', 'DTXSID90197690', 'CHEBI:172638', 'HMS3749C13', 'CS-B1697', 'BDBM50049385', 'LMPK12110099', 'AKOS015856472', 'CCG-214308', 'NCGC00095329-01', 'NCGC00095329-02', 'NCGC00095329-03', 'NCGC00179967-01', 'HY-22024', 'SMR001490542', 'H1238', 'NS00042462', 'C13276', 'EN300-7408327', 'SR-05000002480', '5-HYDROXY-2-PHENYL-4H-1-BENZOPYRAN-4-ONE', 'SR-05000002480-1', 'BRD-K08048246-001-01-8', 'BRD-K08048246-001-03-4', 'Q63408974', 'InChI=1/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H', '4H-1-Benzopyran-4-one,5-hydroxy-2-phenyl-', 'FT-0754935', '66585-06-6', '5-Hydroxyflavone', '5-Hydroxyflavone', '491-78-1']	238.062994	2.7946400000000016	missing	mcebio	pluskal_mce_1D3_B15_id
SYWHWWKOIJCMKF-UHFFFAOYSA-N	SYWHWWKOIJCMKF	Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1	Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1	AZA1	['AZA1', '1071098-42-4', 'n2,n4-bis(2-methyl-1h-indol-5-yl)pyrimidine-2,4-diamine', '2-N,4-N-bis(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine', 'SCHEMBL849257', 'C22H20N6', 'MS-25907', 'HY-136383', 'CS-0128934', 'EN300-172529', 'G16353', 'Z1785487124', 'Rac1/Cdc42-IN-1', 'AZA1', 'AZA1', '1071098-42-4']	368.174945	3.054540000000001	both	mcebio	pluskal_mce_1D3_B16_id
HWJRIFZDXJKJJN-UHFFFAOYSA-N	HWJRIFZDXJKJJN	O=C(Nc1ncc2[nH]ccc2c1)c1ccccc1	O=C(Nc1ncc2[nH]ccc2c1)c1ccccc1	OAC1	['OAC1', '300586-90-7', 'N-1H-pyrrolo[2,3-c]pyridin-5-ylbenzamide', 'OAC-1', 'BAS 00287861', 'N-(1H-pyrrolo[2,3-c]pyridin-5-yl)benzamide', 'N-{1H-pyrrolo[2,3-c]pyridin-5-yl}benzamide', 'BenzaMide, N-1H-pyrrolo[2,3-c]pyridin-5-yl-', 'C14H11N3O', 'Cambridge id 5236727', 'Oct4-activating Compound 1', 'TimTec1_006628', 'Oprea1_004689', 'Oprea1_365767', 'OAC 1; OAC-1', 'CHEMBL3187798', 'SCHEMBL15754799', 'EX-A905', 'HMS1552N06', 'HMS3653I19', 'BCP21023', 'HB3391', 'MFCD00572806', 's7217', 'AKOS000629693', 'CCG-266854', 'CS-4181', 'NCGC00347953-01', 'NCGC00347953-05', 'AC-33027', 'AS-65742', 'HY-12303', 'O0490', 'SW219832-1', 'N-1H-Pyrrolo[2,3-c]pyridin-5-ylbenz amide', 'A912777', 'J-017754', 'ALBB-027009', 'FT-0700279', 'OAC1', 'OAC1', '300586-90-7']	237.090212	1.95146	both	mcebio	pluskal_mce_1D3_B16_id
AGBCLJAHARWNLA-DQUQINEDSA-N	AGBCLJAHARWNLA	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C	Ginsenoside RG2	['Ginsenoside RG2', '52286-74-5', 'Prosapogenin C2', 'Chikusetsusaponin I', '20(S)-Ginsenoside Rg2', 'CHEBI:77151', '5R89LAS235', 'Panaxoside Rg2', '(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', 'GF VI', 'Chikusetsusaponin I;Panaxoside Rg2;Prosapogenin C2', '(20S)Ginsenoside Rg2', 'S-GINSENOSIDE RG2', 'GINSENOSIDE 20-RG2', 'UNII-5R89LAS235', 'CHEMBL505747', 'DTXSID901317065', 'HY-N0602', 'Ginsenoside Rg2, analytical standard', 'MFCD00210511', 's9117', 'AKOS037514673', 'CCG-270475', 'CS-3833', 'BRN 6627213', '1ST40332', 'Q-100591', 'Q27146707', '(6)-(alpha-L-Rhamnopyranosyl(1-rham-2-glu)-beta-D-glucopyranosyl)-20S-protopanaxatriol', '(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol', '(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL 2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-', 'beta-D-Glucopyranoside, (3-beta,6-alpha,12-beta)-3,12,20-trihydroxydammar-24-en-6-yl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-', 'GINSENOSIDE RG2 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]', 'Chikusetsusaponin I; Panaxoside Rg2; Prosapogenin C2', 'Ginsenoside RG2', 'Ginsenoside Rg2', '52286-74-5']	784.497292	2.147400000000002	negative	mcebio	pluskal_mce_1D3_B16_id
BFPYWIDHMRZLRN-SLHNCBLASA-N	BFPYWIDHMRZLRN	C#CC1(O)CCC2C3CCc4c(ccc(O)c4)C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@@]21C	ethinyl estradiol	['ethinyl estradiol', 'Ethynylestradiol', 'Ethynyl estradiol', '57-63-6', 'ETHINYLESTRADIOL', 'Ethinyloestradiol', '17-Ethinylestradiol', 'Estinyl', 'Ginestrene', '17alpha-Ethynylestradiol', 'Amenoron', 'Dyloform', 'Estorals', 'Ethinoral', 'Eticyclin', 'Eticyclol', 'Etinestrol', 'Etinestryl', 'Etinoestryl', 'Etistradiol', 'Feminone', 'Follicoral', 'Novestrol', 'Orestralyn', 'Primogyn', 'Spanestrin', 'Ertonyl', 'Esteed', 'Estigyn', 'Estoral', 'Ethidol', 'Inestra', 'Linoral', 'Lynoral', 'Menolyn', 'Oradiol', 'Neo-Estrone', 'Primogyn C', 'Primogyn M', 'Progynon C', 'Nogest-S', 'Palonyl', 'Perovex', 'Eston-E', 'Diogyn E', '17alpha-Ethinylestradiol', 'Chee-O-Genf', 'Chee-O-Gen', 'Ethynyloestradiol', '17-Ethynylestradiol', 'Estoral (Orion)', 'Diprol', '17-Ethinyl-3,17-estradiol', '17-Ethinyl-3,17-oestradiol', 'Ethinyl-oestranol', '17-Ethynyloestradiol', 'Diognat-E', 'Diogyn-E', '17alpha-Ethinyl estradiol', 'Aethinyloestradiolum', 'Orestrayln', 'Eticylol', 'Prosexol', 'Ylestrol', 'Ethinylestradiolum', 'Ethinyl E2', 'Etinilestradiol', 'Certostat', 'Anovlar', 'Etivex', 'Etinilestradiolo', '17a-Ethynylestradiol', 'Aethinyoestradiol', 'Progynon M', 'NSC-10973', 'EE(sub 2)', '17alpha-Ethynyloestradiol', 'Estradiol, 17-ethynyl-', 'Etinilestradiol [INN-Spanish]', 'Ethinylestradiolum [INN-Latin]', 'Ethinyl Estradiol [USP]', '17alpha-Ethinylestradiol-17beta', 'CCRIS 286', 'HSDB 3587', '17.alpha.-Ethinylestradiol', '17.alpha.-Ethynylestradiol', 'Estoral [Orion]', 'EINECS 200-342-2', '17.alpha.-Ethynyloestradiol', 'Microfollin', 'BRN 2419975', '17a-Ethinylestradiol', 'CHEBI:4903', 'EE', 'EE2', 'UNII-423D2T571U', 'AI3-52941', '17alpha-Ethinyl-17beta-estradiol', '17 alpha-ethinyestradiol', 'Ethinyl estradiol (USP)', 'MFCD00003690', 'CHEMBL691', '17-alpha-ethynyl estradiol', '423D2T571U', 'Ethinylestradiol (Standard)', '17.alpha.-Ethinyl-17.beta.-estradiol', '17.alpha.-Ethynyl-17.beta.-oestradiol', 'Norinyl', '17alpha-ethinylestra-1,3,5(10)-triene-3,17beta-diol', 'MLS000028479', '17alpha-ethinyloestra-1,3,5(10)-triene-3,17beta-diol', '(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'Estopherol', 'DTXSID5020576', '19-Nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol', '17-alpha-Ethynylestradiol', 'NSC10973', '17.alpha.-Ethynylestradiol-l7.beta.', 'YAZ COMPONENT ETHINYL ESTRADIOL', '17.alpha.-Ethynyloestradiol-17.beta.', '17alpha-Ethynylestra-1,3,5(10)-triene-3,17beta-diol', 'BEYAZ COMPONENT ETHINYL ESTRADIOL', 'Estoral (VAN)', 'OVRAL COMPONENT ETHINYL ESTRADIOL', 'ZOVIA COMPONENT ETHINYL ESTRADIOL', 'Aethinyoestradiol [German]', 'NCGC00091533-04', 'ALESSE COMPONENT ETHINYL ESTRADIOL', 'AVIANE COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF YAZ', 'FEMHRT COMPONENT ETHINYL ESTRADIOL', 'KARIVA COMPONENT ETHINYL ESTRADIOL', 'KELNOR COMPONENT ETHINYL ESTRADIOL', 'LEVORA COMPONENT ETHINYL ESTRADIOL', 'LYBREL COMPONENT ETHINYL ESTRADIOL', 'PORTIA COMPONENT ETHINYL ESTRADIOL', 'PREVEN COMPONENT ETHINYL ESTRADIOL', 'SMR000058319', 'TWIRLA COMPONENT ETHINYL ESTRADIOL', 'VIENVA COMPONENT ETHINYL ESTRADIOL', 'VOLNEA COMPONENT ETHINYL ESTRADIOL', 'XULANE COMPONENT ETHINYL ESTRADIOL', 'YASMIN COMPONENT ETHINYL ESTRADIOL', 'BEKYREE COMPONENT ETHINYL ESTRADIOL', 'DESOGEN COMPONENT ETHINYL ESTRADIOL', 'ENSKYCE COMPONENT ETHINYL ESTRADIOL', 'KURVELO COMPONENT ETHINYL ESTRADIOL', 'LESSINA COMPONENT ETHINYL ESTRADIOL', 'LEVLITE COMPONENT ETHINYL ESTRADIOL', 'NORINYL COMPONENT ETHINYL ESTRADIOL', 'PIMTREA COMPONENT ETHINYL ESTRADIOL', 'SAFYRAL COMPONENT ETHINYL ESTRADIOL', 'TRIVORA COMPONENT ETHINYL ESTRADIOL', 'VELIVET COMPONENT ETHINYL ESTRADIOL', 'VIORELE COMPONENT ETHINYL ESTRADIOL', 'VYFEMLA COMPONENT ETHINYL ESTRADIOL', '19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17a)-', 'ALTAVERA COMPONENT ETHINYL ESTRADIOL', 'ANNOVERA COMPONENT ETHINYL ESTRADIOL', 'ARANELLE COMPONENT ETHINYL ESTRADIOL', 'BREVICON COMPONENT ETHINYL ESTRADIOL', 'CRYSELLE COMPONENT ETHINYL ESTRADIOL', 'CYCLESSA COMPONENT ETHINYL ESTRADIOL', 'ELIFEMME COMPONENT ETHINYL ESTRADIOL', 'ENPRESSE COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF BEYAZ', 'ETHINYL ESTRADIOL COMPONENT OF OVRAL', 'ISIBLOOM COMPONENT ETHINYL ESTRADIOL', 'LEVONEST COMPONENT ETHINYL ESTRADIOL', 'MARLISSA COMPONENT ETHINYL ESTRADIOL', 'MIRCETTE COMPONENT ETHINYL ESTRADIOL', 'NORDETTE COMPONENT ETHINYL ESTRADIOL', 'NUVARING COMPONENT ETHINYL ESTRADIOL', 'ORSYTHIA COMPONENT ETHINYL ESTRADIOL', 'PREVIFEM COMPONENT ETHINYL ESTRADIOL', 'QUASENSE COMPONENT ETHINYL ESTRADIOL', 'SETLAKIN COMPONENT ETHINYL ESTRADIOL', 'SPRINTEC COMPONENT ETHINYL ESTRADIOL', 'TAYTULLA COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF ALESSE', 'ETHINYL ESTRADIOL COMPONENT OF FEMHRT', 'ETHINYL ESTRADIOL COMPONENT OF KARIVA', 'ETHINYL ESTRADIOL COMPONENT OF KELNOR', 'ETHINYL ESTRADIOL COMPONENT OF LYBREL', 'ETHINYL ESTRADIOL COMPONENT OF PREVEN', 'ETHINYL ESTRADIOL COMPONENT OF TWIRLA', 'ETHINYL ESTRADIOL COMPONENT OF YASMIN', 'FEMCON FE COMPONENT ETHINYL ESTRADIOL', 'INTROVALE COMPONENT ETHINYL ESTRADIOL', 'QUARTETTE COMPONENT ETHINYL ESTRADIOL', 'SEASONALE COMPONENT ETHINYL ESTRADIOL', 'TRIPHASIL COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF DESOGEN', 'ETHINYL ESTRADIOL COMPONENT OF LEVLITE', 'ETHINYL ESTRADIOL COMPONENT OF SAFYRAL', 'ETHINYL ESTRADIOL COMPONENT OF VELIVET', 'ORTHO-CEPT COMPONENT ETHINYL ESTRADIOL', 'SEASONIQUE COMPONENT ETHINYL ESTRADIOL', '19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17.alpha.)-', 'ETHINYL ESTRADIOL COMPONENT OF ALTAVERA', 'ETHINYL ESTRADIOL COMPONENT OF ANNOVERA', 'ETHINYL ESTRADIOL COMPONENT OF ARANELLE', 'ETHINYL ESTRADIOL COMPONENT OF CRYSELLE', 'ETHINYL ESTRADIOL COMPONENT OF CYCLESSA', 'ETHINYL ESTRADIOL COMPONENT OF LEVONEST', 'ETHINYL ESTRADIOL COMPONENT OF MIRCETTE', 'ETHINYL ESTRADIOL COMPONENT OF NUVARING', 'ETHINYL ESTRADIOL COMPONENT OF PREVIFEM', 'ETHINYL ESTRADIOL COMPONENT OF QUASENSE', 'ETHINYL ESTRADIOL COMPONENT OF SETLAKIN', 'ETHINYL ESTRADIOL COMPONENT OF SPRINTEC', 'NORQUEST FE COMPONENT ETHINYL ESTRADIOL', 'ESTROSTEP FE COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF INTROVALE', 'ETHINYL ESTRADIOL COMPONENT OF SEASONALE', 'LOSEASONIQUE COMPONENT ETHINYL ESTRADIOL', 'TRI-PREVIFEM COMPONENT ETHINYL ESTRADIOL', 'TRI-SPRINTEC COMPONENT ETHINYL ESTRADIOL', 'Etinilestradiolo [DCIT]', 'ETHINYL ESTRADIOL COMPONENT OF FEMCON FE', 'ETHINYL ESTRADIOL COMPONENT OF ORTHO-CEPT', 'ETHINYL ESTRADIOL COMPONENT OF SEASONIQUE', 'TRI-LEGEST FE COMPONENT ETHINYL ESTRADIOL', 'Estradiol, Ethinyl', 'ETHINYL ESTRADIOL COMPONENT OF LOSEASONIQUE', 'ETHINYL ESTRADIOL COMPONENT OF NORQUEST FE', 'LO LOESTRIN FE COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF ESTROSTEP FE', 'ETHINYL ESTRADIOL COMPONENT OF TRI-PREVIFEM', 'ETHINYL ESTRADIOL COMPONENT OF TRI-SPRINTEC', 'LO MINASTRIN FE COMPONENT ETHINYL ESTRADIOL', 'MINASTRIN 24 FE COMPONENT ETHINYL ESTRADIOL', 'ORTHO TRI-CYCLEN COMPONENT ETHINYL ESTRADIOL', 'TRI LO SPRINTEC COMPONENT ETHINYL ESTRADIOL', 'DTXCID70576', 'ETHINYL ESTRADIOL COMPONENT OF LO LOESTRIN FE', 'ETHINYL ESTRADIOL COMPONENT OF TRI-LEGEST FE', 'Etinilestradiol (INN-Spanish)', 'ETHINYL ESTRADIOL COMPONENT OF ORTHO TRI-CYCLEN', 'ETHINYL ESTRADIOL COMPONENT OF TRI LO SPRINTEC', 'Ethinylestradiolum (INN-Latin)', '17alpha-Ethynyl-1,3,5(10)-estratriene-3,17beta-diol', 'ETHINYLESTRADIOL (MART.)', 'ETHINYLESTRADIOL [MART.]', '(17beta)-17-ethynylestra-1(10),2,4-triene-3,17-diol', '17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol', '17-Ethynyl-3,17-dihydroxy-1,3,5-oestratriene', 'ETHINYL ESTRADIOL (USP-RS)', 'ETHINYL ESTRADIOL [USP-RS]', '(17alpha)-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol', 'Ethinylestradiol [INN:BAN:JAN]', '17-alpha-Ethynylestradiol-17-beta', 'ETHINYLESTRADIOL (EP MONOGRAPH)', 'ETHINYLESTRADIOL [EP MONOGRAPH]', 'CAS-57-63-6', '17-alpha-Ethinyl-17-beta-estradiol', 'ETHINYL ESTRADIOL (USP MONOGRAPH)', 'ETHINYL ESTRADIOL [USP MONOGRAPH]', '17-alpha-Ethynyl-17-beta-oestradiol', 'component of Oracon', 'component of Ortrel', 'Estinyl (TN)', 'component of Demulen', 'OVULEN-21', 'OVULEN-28', 'Estra-1,5(10)-triene-3,17.beta.-diol, 17-ethynyl-', 'Estra-1,5[10]-triene-3,17.beta.-diol, 17-ethynyl-', 'Ethinyloestradiol [Steroidal oestrogens]', 'Ylestol', '19-Nor-17.alpha.-pregna-1,5(10)-trien-20-yne-3,17-diol', '19-Nor-17.alpha.-pregna-1,5[10]-trien-20-yne-3,17-diol', 'ethinyl-estradiol', '19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17alpha)-', 'component of Ovral', '3WF', 'Levlen (Salt/Mix)', 'Oracon (Salt/Mix)', 'Ortrel (Salt/Mix)', 'ESTROALS', 'ROLDIOL', '17-alpha-Ethynyl-1,3,5-oestratriene-3,17-beta-diol', 'Anovlar (Salt/Mix)', 'Desogen (Salt/Mix)', '17a-Ethynyloestradiol', 'Estoral {[Orion]}', 'Nordette (Salt/Mix)', 'Secrovin (Salt/Mix)', '17-alpha-Ethinylestra-1,3,5(10)-triene-3,17-beta-diol', '17-alpha-Ethynyl-1,3,5(10)-estratriene-3,17-beta-diol', 'Seasonale (Salt/Mix)', 'Triphasil (Salt/Mix)', '17-alpha-Ethinyloestra-1,3,5(10)-triene-3,17-beta-diol', '17-alpha-Ethynyl-1,3,5(10)-oestratriene-3,17-beta-diol', '17alpha-Ethinyl-3,17-dihydroxy-delta(sup1,3,5)-estratriene', '17alpha-ethinyl-3,17-dihydroxy-delta(sup1,3,5)oestratriene', '3,17beta-Dihydroxy-17alpha-ethynyl-1,3,5(10)-estratriene', '3,17beta-Dihydroxy-17alpha-ethynyl-1,3,5(10)-oestratriene', 'Estopherol (Salt/Mix)', 'Estra-1,3,5(10)-triene-3,17beta-diol, 17alpha-ethynyl-', 'Seasonique (Salt/Mix)', '17-alpha-Ethinyl-3,17-dihydroxy-delta(sup 1,3,5)-estratriene', '17-Ethynylestradiol ram', '3,17-beta-Dihydroxy-17-alpha-ethynyl-1,3,5(10)-estratriene', '3,17-beta-Dihydroxy-17-alpha-ethynyl-1,3,5(10)-oestratriene', 'Estra-1,3,5(10)-triene-3,17-beta-diol, 17-alpha-ethynyl-', 'Ortho Evra (Salt/Mix)', 'Tri-Levlen (Salt/Mix)', '(17-alpha)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17,diol', '17alpha-ethinyl-delta(sup1,3,5(10))oestratriene-3,17-beta -diol', '17alpha-Ethynyloestradiol-17beta; 17beta-Estradiol, 17-ethynyl-', '19-Nor-17-alpha-pregna-1,3,5(10)-triene-20-yne-3,17-diol', 'Opera_ID_1808', '17 alpha Ethynylestradiol', '17a-Ethynylestradiol-l7b', '17-alpha-Ethinyl-delta(sup 1,3,5(10))oestratriene-3,17-beta-diol', 'Ortho-Cyclen (Salt/Mix)', 'PRIMOGYN C(OR M)', '17a-Ethynyloestradiol-17b', 'SCHEMBL4071', '17a-Ethinyl-17b-estradiol', '17a-Ethynyl-17b-oestradiol', '(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'MLS000758274', 'MLS001424011', 'BIDD:ER0162', 'ETHINYLESTRADIOL [INN]', 'ETHINYLESTRADIOL [JAN]', 'ETHINYL ESTRADIOL [MI]', 'Ethinylestradiol (JP17/INN)', 'ETHINYLESTRADIOL [INCI]', 'GTPL7071', 'SGCUT00127', 'ETHINYL ESTRADIOL [HSDB]', '17alpha-Ethynylestradiol (EE2)', 'HY-B0216R', 'ETHINYL ESTRADIOL [VANDF]', 'ETHINYLESTRADIOL [WHO-DD]', 'ETHINYLESTRADIOL [WHO-IP]', 'HMS2051I19', 'HMS2235J09', 'HMS3715J09', '17alpha-Ethynylestradiol, >=98%', '17.beta.-Estradiol, 17-ethynyl-', '19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol', 'HY-B0216', 'to_000048', '17-Ethynylestradiol;Ethynylestradiol', 'Tox21_111147', 'Tox21_201291', 'Tox21_300413', 'BDBM50187243', 'ETHINYL ESTRADIOL [EMA EPAR]', 'LMST02010036', 's1625', '17|A-Ethynylestradiol;Ethynylestradiol', 'AKOS015894925', 'Tox21_111147_1', 'AC-2169', 'CCG-100819', 'DB00977', 'ETHINYL ESTRADIOL [ORANGE BOOK]', 'KS-5257', 'NC00069', '17.alpha.-ethinyl-3,3,5)oestratriene', '17.alpha.-Ethinyl-3,3,5)-estratriene', 'ETHINYLESTRADIOLUM [WHO-IP LATIN]', 'NCGC00091533-01', 'NCGC00091533-05', 'NCGC00091533-07', 'NCGC00091533-08', 'NCGC00091533-09', 'NCGC00091533-10', 'NCGC00254514-01', 'NCGC00258843-01', 'NCI60_000234', 'CS-0694931', 'NS00008601', '17-Ethynyl-3-17-dihydroxy-1,5-oestratriene', '17alpha-Ethynylestradiol, >=98.0% (HPLC)', 'C07534', 'D00554', 'EN300-119516', 'H11762', '17-Ethynyl-3-17-dihydroxy-1,3,5-oestratriene', 'AB00441335-11', 'AB00441335_12', 'WLN: L E5 B666TTT&J E1 FQ F1UU1 OQ', 'Q415563', 'SR-01000721903', '17-Ethynylestra-1,3,5(10)-triene-3,17beta-diol', '17a-Ethinylestradiol 100 microg/mL in Acetonitrile', 'Q-201076', 'SR-01000721903-3', '17-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynyl-1,5-estratriene-3,17.beta.-diol', '17.alpha.-Ethynyl-1,5-oestratriene-3,17.beta.-diol', '17alpha-Ethinyl-1,3,5(10)-estratriene-3,17-diol', 'BRD-K48195008-001-19-9', '17-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethinyl-1,3,5(10)-estratriene-3,17-diol', 'Z1521553721', '17.alpha.-ethinylestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-ethinyloestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynylestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-ethinylestra-1,3,5(10)-triene-3,17.beta.-diol', '17.alpha.-ethinyloestra-1,3,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynyl-1,3,5(10)-estratriene-3,17.beta.-diol', '17.alpha.-Ethynyl-1,3,5(10)-oestratriene-3,17.beta.-diol', '17.alpha.-Ethynylestra-1,3,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-diol', '17alpha-Ethynylestradiol, VETRANAL(TM), analytical standard', '19-Nor-1,3,5(10),17alpha-pregnatrien-20-yne-3,17-diol', '19-nor-17.alpha.-Pregna-1,5(10)-trien-2-yne-3,17-diol', 'Estra-1,5(10)-triene-3,17.beta.-diol, 17.alpha.-ethynyl-', '17.alpha.-Ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)-estratriene', '17.alpha.-ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)oestratriene', '19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yn-3,17-diol', '19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17-diol', '19-Norpregna-1,5(10)-trien-20-yne-3,17-diol, (17.alpha.)-', '3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-estratriene', '3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-oestratriene', 'Estra-1,3,5(10)-triene-3,17.beta.-diol, 17.alpha.-ethynyl-', 'Ethinylestradiol, European Pharmacopoeia (EP) Reference Standard', '17.alpha.-ethinyl-.delta.(sup1,3,5(10))oestratriene-3,17-.beta. -diol', '17.alpha.-ethinyl-.delta.(sup1,5(10))oestratriene-3,17-.beta.-diol', '19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17.beta.-diol', 'Ethinyl estradiol, United States Pharmacopeia (USP) Reference Standard', '(9beta,13alpha,14beta,17alpha)-17-ethynylestra-1(10),2,4-triene-3,17-diol', 'Ethinyl Estradiol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ethinylestradiol for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1R,3aS,3bR,9bS,11aS)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol', '1050678-65-3', '(1S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol', '17α-Ethynylestradiol; Ethynylestradiol', 'ethinyl estradiol', 'Ethynyl Estradiol', '57-63-6']	296.17763	3.040770000000002	missing	mcebio	pluskal_mce_1D3_B16_id
QTWNORFUQILKJL-UHFFFAOYSA-N	QTWNORFUQILKJL	CN(Cc1cc(-c2ccncc2)ccc1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1	CN(Cc1cc(-c2ccncc2)ccc1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1	947669-91-2	"['947669-91-2', 'WWL70', 'WWL 70', ""4'-Carbamoyl-[1,1'-biphenyl]-4-yl methyl(3-(pyridin-4-yl)benzyl)carbamate"", ""4'-Carbamoylbiphenyl-4-yl methyl(3-(pyridin-4-yl)benzyl)carbamate"", 'GTPL5289', 'CHEMBL4068554', 'SCHEMBL14684619', 'DTXSID40590859', 'EX-A2937', 'XMB66991', 'MFCD10567112', 'AKOS024457508', 'CS-8198', '[4-(4-carbamoylphenyl)phenyl] N-methyl-N-[(3-pyridin-4-ylphenyl)methyl]carbamate', 'WWL70, >=98% (HPLC)', 'NCGC00370867-02', 'MS-27841', ""N-Methyl-N-[[3-(4-pyridinyl)phenyl]methyl]-4'-(aminocarbonyl)[1,1'-biphenyl]-4-yl carbamic acid ester"", 'HY-100337', 'Q27089234', ""4'-carbamoyl-[1,1'-biphenyl]-4-yl methyl (3-(pyridin-4-yl)benzyl)carbamate"", ""4'-carbamoyl-[1,1'-biphenyl]-4-yl N-methyl-N-{[3-(pyridin-4-yl)phenyl]methyl}carbamate"", ""4'-Carbamoyl[1,1'-biphenyl]-4-yl methyl{[3-(pyridin-4-yl)phenyl]methyl}carbamate"", '4-(4-carbamoylphenyl)phenyl N-methyl-N-{[3-(pyridin-4-yl)phenyl]methyl}carbamate', 'A15994', '4-Carbamoyl-[1,1-biphenyl]-4-yl methyl(3-(pyridin-4-yl)benzyl)carbamate', '947669-91-2', 'WWL70', '947669-91-2']"	437.173942	3.813430000000002	positive	mcebio	pluskal_mce_1D3_B16_id
AMOGMTLMADGEOQ-PYLUGNSCSA-N	AMOGMTLMADGEOQ	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O	C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O	Ginkgolide C	['Ginkgolide C', '15291-76-6', '1,7-Dihydroxy-ginkgolide A', '(1R,3R,6R,7S,8S,9R,10S,11R,12S,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione', 'Ginkgolide C (>90%)', 'SCHEMBL16452771', 'AMOGMTLMADGEOQ-PYLUGNSCSA-N', 'MFCD02094178', 'MFCD06642603', 'AKOS025311463', '1ST10398', 'AS-56372', 'Q-100179', '(1R,3R,6R,7S,8S,9R,10S,11R,12S,13S,16S,17R)-8-TERT-BUTYL-6,9,12,17-TETRAHYDROXY-16-METHYL-2,4,14,19-TETRAOXAHEXACYCLO[8.7.2.0(1),(1)(1).0(3),?.0?,(1)(1).0(1)(3),(1)?]NONADECANE-5,15,18-TRIONE', 'BN-52022; Ginkgolide-C', 'Ginkgolide C', 'Ginkgolide C', '15291-76-6']	440.131862	-2.3986999999999967	negative	mcebio	pluskal_mce_1D3_B16_id
RYWSYCQQUDFMAU-UHFFFAOYSA-N	RYWSYCQQUDFMAU	CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12	CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12	Acetomenaphthone	['Acetomenaphthone', 'Vitamin K4', 'Menadiol diacetate', '573-20-6', '2-Methylnaphthalene-1,4-diyl diacetate', 'Kapilin', 'Adaprin', 'Kapilon', 'Kayvite', 'Pafavit', 'Prokayvit oral', 'Kativ powder', 'Davitamon-K', 'Vitamin K diacetate', 'Vitavel K', 'Davitamon-K-oral', 'Kapathrom', '1,4-Diacetoxy-2-methylnaphthalene', 'Acetomenaphtone', 'Menadiol di(acetate)', '1,4-NAPHTHALENEDIOL, 2-METHYL-, DIACETATE', '2-Methyl-1,4-naphthohydroquinone diacetate', '2-Methyl-1,4-naphthylene diacetate', 'NSC 403062', 'DWG8UZD9HT', 'UNII-DWG8UZD9HT', 'EINECS 209-352-1', 'NSC-403062', 'BRN 1991457', 'DTXSID4046236', 'Acetomenaphtone (JAN)', 'MFCD00021469', 'DTXCID2026236', 'Acetomenaphthone (Menadiol Diacetate)', '2-Methyl-1,4-naphthalenediol diacetate', 'NCGC00160567-01', 'Acetomenaphthone 100 microg/mL in Acetonitrile', 'ACETOMENAPHTONE [JAN]', 'ACETOMENAPHTHONE (MART.)', 'ACETOMENAPHTHONE [MART.]', 'Acetomenaphthone [BAN]', 'SMR001550632', 'Acetomenaphthone [INN:BAN]', '2-Methylnaphthalene-1,4-diyldiacetate', 'Acetomenaphthone, BAN', 'Menadiol Acetate,(S)', '(4-acetyloxy-3-methylnaphthalen-1-yl) acetate', '4-(acetyloxy)-2-methylnaphthalen-1-yl acetate', '1, 2-methyl-, diacetate', 'MLS004773967', 'MLS006010226', 'SCHEMBL209382', 'MENADIOL DIACETATE [MI]', 'CHEMBL1479848', 'CHEBI:31164', 'RYWSYCQQUDFMAU-UHFFFAOYSA-', '1,4-Diacetoxy-3-methyl-naphthalin', 'HY-B1508', 'MENADIOL DIACETATE [WHO-DD]', 'Vitamin K4, >=98% (HPLC)', '1, 4-Diacetoxy-2-methylnaphthalene', 'Tox21_111905', 'NSC403062', 's4779', 'WLN: L66J BOV1 C1 EOV1', '2-Methyl-1,4-naphthoquinol diacetate', 'AKOS015907780', 'CCG-267042', 'CS-8181', 'AS-12656', 'CAS-573-20-6', 'SY054020', '4-(Acetyloxy)-2-methyl-1-naphthyl acetate', 'NS00033687', 'V0103', '(4-acetyloxy-2-methylnaphthalen-1-yl) acetate', '4-(Acetyloxy)-2-methyl-1-naphthyl acetate #', 'D01676', 'D84089', 'A831392', 'SR-01000883680', 'Q-200582', 'SR-01000883680-1', 'Q27276648', 'InChI=1/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3', '1,4-Naphthalenediol,2-methyl-,diacetate', 'FT-0632415', 'Acetomenaphthone', 'Vitamin K4', '573-20-6']	258.089209	1.59087	positive	mcebio	pluskal_mce_1D3_B16_id
ZRJBHWIHUMBLCN-ZUZCIYMTSA-N	ZRJBHWIHUMBLCN	CC=C1C2C=C(C)CC1(N)c1c(C2)[nH]c(=O)cc1	CC=C1[C@H]2C=C(C)C[C@]1(N)c1c(C2)[nH]c(=O)cc1	Huperzine A	['Huperzine A', '(-)-huperzine A', '102518-79-6', 'Selagine', '(-)-Selagine', 'Fordine', 'HuperzineA', '120786-18-7', 'HupA', 'C15H18N2O', '(1R,9R)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one', 'SR-01000781266', 'Isoselagine', '(1R,9R,13Z)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one', '92138-20-0', 'Spectrum2_000835', 'Spectrum3_001074', 'Spectrum4_001229', 'Spectrum5_001701', 'BSPBio_002688', 'KBioGR_001698', 'MLS001424307', 'SPBio_000789', 'CHEMBL4515144', 'SCHEMBL16789797', 'BCBcMAP01_000072', 'KBio3_001908', 'EX-A282', 'ZRJBHWIHUMBLCN-ZUZCIYMTSA-N', 'HMS2052D07', '(1R,9S,13E)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one', 'BCP08891', 'LSM-5567', 'AC-488', 'HB0001', 'CCG-101168', 'NC00418', 'SMP1_000153', 'SMR000469231', 'SR-01000781266-3', 'SR-01000781266-4', 'Q27166443', '(1R,9R)-1-AMINO-13-ETHYLIDENE-11-METHYL-6-AZATRICYCLO[7.3.1.0(2),?]TRIDECA-2(7),3,10-TRIEN-5-ONE', '(-)- HUPPERZINE A', 'Huperzin A', '1369-64-8', 'MFCD01714949', 'FT-0627095', 'C90354', 'Huperzine A', '(-)-Huperzine A', '102518-79-6']	242.141913	2.7879700000000005	positive	mcebio	pluskal_mce_1D3_B16_id
MNDBXUUTURYVHR-UHFFFAOYSA-N	MNDBXUUTURYVHR	O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1	O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1	Roflumilast	['Roflumilast', '162401-32-3', 'DAXAS', '3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE', 'Daliresp', 'BY217', 'BYK20869', 'BY-217', 'B9302-107', 'ZORYVE', 'BY 217', 'roflumilastum', 'Benzamide, 3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-', '3-(Cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide', 'UNII-0P6C6ZOP5U', '0P6C6ZOP5U', 'BYK-20869', 'Roflumilast (Daxas)', 'CHEBI:47657', 'B 9302-107', 'CHEMBL193240', 'DTXSID8044123', 'ARQ-151', '3-cyclopropylmethoxy-4-difluoromethoxy-N-(3,5-di-chloropyrid-4-yl)benzamide', '3-Cyclopropylmethoxy-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide', 'BYK 20869', 'MFCD00938270', 'B-9302-107', 'ROF', 'Libertek', 'Roflumilast [USAN]', 'ROFLUMILAST (MART.)', 'ROFLUMILAST [MART.]', 'C17H14Cl2F2N2O3', 'Roflumilast [USAN:INN]', 'Roflumilast (JAN/USAN/INN)', 'APTA-2217', '1xmu', '1xoq', 'Daliresp (TN)', 'Roflumilast- Bio-X', '3g4l', 'ROFLUMILAST [MI]', 'ROFLUMILAST [INN]', 'ROFLUMILAST [JAN]', 'ROFLUMILAST [VANDF]', 'SCHEMBL19158', 'ROFLUMILAST [WHO-DD]', 'MLS006010074', 'ARQ-154 (Roflumilast foam)', 'ROFLUMILAST [EMA EPAR]', 'ARQ-151 (roflumilast cream)', 'GTPL6962', 'DTXCID6024123', 'APTA 2217', 'BDBM14774', 'Roflumilast, >=98% (HPLC)', 'AMY4219', 'EX-A059', 'R03DX07', 'ROFLUMILAST [ORANGE BOOK]', 'HMS3655P21', 'HMS3748C19', 'HMS3884F09', 'BCP03736', 's2131', 'ARQ-151/Zoryve (roflumilast cream)', 'AKOS005146309', 'AM84550', 'CCG-268678', 'CS-0963', 'DB01656', 'PB29130', 'NCGC00346566-01', 'NCGC00346566-09', 'AC-23383', 'AS-14120', 'BR164364', 'HY-15455', 'SMR002530074', 'SY008710', 'BCP0726000146', 'FT-0660846', 'NS00040687', 'R0193', 'SW220196-1', 'A24672', 'D05744', 'AB01565852_02', 'EN300-7365610', 'Q693482', 'J-510858', 'BRD-K03194791-001-02-2', '3- cyclo-propylmethoxy-4-difluoromethoxy-N- [3, 5-di-chloropyrid-4-yl]- benzamid', 'Benzamide,  3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-', 'n-(3,5-dichloropyridin-4-yl)-4-difluoromethoxy-3-cyclopropylmethoxybenzamide', 'ACT02619', 'Roflumilast', 'Roflumilast', '162401-32-3']	402.034954	3.670760000000002	both	mcebio	pluskal_mce_1D3_B16_id
WMPXPUYPYQKQCX-UHFFFAOYSA-N	WMPXPUYPYQKQCX	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1	sulfamonomethoxine	['sulfamonomethoxine', '1220-83-3', 'Sulfamonomethoxin', 'Daimeton', '4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfamonmethoxine', 'Sulfamonometoxina', 'Sulfamonomethoxinum', 'Benzenesulfonamide, 4-amino-N-(6-methoxy-4-pyrimidinyl)-', '4-Amino-N-(6-methoxy-4-pyrimidinyl)benzenesulfonamide', 'N1-(6-Methoxy-4-pyrimidinyl)sulfanilamide', '4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide', 'NSC-757862', 'DTXSID8045351', 'CHEBI:32164', 'MFCD00063466', 'U700P169W2', '1416768-32-5', 'NCGC00016572-01', '4-AMINO-N-(6-METHOXY-4-PYRIMIDINYL)-BENZENESULFONAMIDE', 'CAS-1220-83-3', 'Daimeton (TN)', 'Sulfamonomethoxine 100 microg/mL in Acetonitrile', 'DS-36', 'DTXCID6025351', 'DJ-1550', '4-Amino-N-(6-methoxy-pyrimidin-4-yl)-benzene-13C6-sulfonamide hydrate (see Data Sheet)', 'ICI 32525', 'SMR000036718', 'Ro 4-3476', 'Sulfamonomethoxinum [INN-Latin]', 'Sulfamonometoxina [INN-Spanish]', '4-METHOXY-6-SULFANILAMIDOPYRIMIDINE', 'SR-01000000177', 'BRN 0621128', 'Sulfamonomethoxine [USAN:INN:BAN:JAN]', 'UNII-U700P169W2', 'Prestwick_105', 'Spectrum_001414', 'Prestwick0_000823', 'Prestwick1_000823', 'Prestwick2_000823', 'Prestwick3_000823', 'Spectrum2_001421', 'Spectrum3_000913', 'Spectrum4_001012', 'Spectrum5_000985', 'N(sup 1)-(6-Methoxy-4-pyrimidinyl)sulfanilamide', 'Oprea1_147724', 'SCHEMBL93784', 'BSPBio_000745', 'KBioGR_001503', 'KBioSS_001894', '5-25-12-00493 (Beilstein Handbook Reference)', 'MLS000069737', 'MLS000079369', 'DivK1c_000949', 'SPECTRUM1501147', 'SPBio_001522', 'SPBio_002666', 'BPBio1_000821', 'CHEMBL462990', 'Sulfanilamide, N(sup 1)-(6-methoxy-4-pyrimidinyl)-', 'SULFAMONOMETHOXINE [INN]', 'SULFAMONOMETHOXINE [JAN]', 'GTPL12688', 'HMS502P11', 'KBio1_000949', 'KBio2_001894', 'KBio2_004462', 'KBio2_007030', 'KBio3_001886', 'SULFAMONOMETHOXINE [USAN]', 'NINDS_000949', 'HMS1570F07', 'HMS1921J21', 'HMS2092H07', 'HMS2097F07', 'HMS3714F07', 'Pharmakon1600-01501147', 'SULFAMONOMETHOXINE [MART.]', 'Ro43476', 'SULFAMONOMETHOXINE [WHO-DD]', 'HY-B0946', 'Sulfamonomethoxine (JAN/USAN/INN)', 'Tox21_110502', 'CCG-38995', 'NSC757862', 's3644', 'AKOS000308735', 'Tox21_110502_1', '1ST4040', 'CS-4419', 'NSC 757862', 'IDI1_000949', 'NCGC00016572-02', 'NCGC00016572-03', 'NCGC00016572-04', 'NCGC00016572-05', 'NCGC00016572-06', 'NCGC00016572-07', 'NCGC00016572-08', 'NCGC00016572-12', 'NCGC00023060-04', 'NCGC00023060-05', 'AC-14922', 'AS-70089', 'N-(6-Methoxy-4-pyrimidinyl)sulfanilamide', 'SBI-0051659.P002', 'AB00052221', 'FT-0633498', 'NS00009596', 'S0592', 'C71832', 'D01141', 'AB00052221-12', 'AB00052221_14', 'A804842', 'Sulfamonomethoxine 1000 microg/mL in Acetonitrile', 'J-004759', 'J-524311', 'SR-01000000177-3', 'SR-01000000177-4', 'BRD-K14116214-001-04-7', 'BRD-K14116214-001-07-0', 'Q27114805', 'Sulfamonomethoxine, VETRANAL(TM), analytical standard', '4-amino-N-(6-methoxy-pyrimidin-4-yl)-benzenesulfonamide', 'K4Y', 'Sulfamonomethoxine-[13C6]', 'BBL023014', 'STL089636', 'DB-041649', 'sulfamonomethoxine', 'Sulfamonomethoxine', '1220-83-3']	280.063011	-0.4634399999999994	positive	mcebio	pluskal_mce_1D3_B16_id
UOITWBIZHQLMTH-UHFFFAOYSA-N	UOITWBIZHQLMTH	CN(C)c1ccc(C(=O)On2nnc3ccccc32)cc1	CN(C)c1ccc(C(=O)On2nnc3ccccc32)cc1	XP-59	['XP-59', '890402-73-0', 'benzotriazol-1-yl 4-(dimethylamino)benzoate', 'Benzotriazole ester, 4', 'BDBM59238', 'EX-A4043', 'AKOS040759389', 'AC-36486', 'MS-24009', 'HY-136284', 'CS-0127587', 'G17290', '1,2,3-benzotriazol-1-yl 4-(dimethylamino)benzoate', '4-[(1h-1,2,3-benzotriazol-1-yloxy)carbonyl]-N,N-dimethylaniline', 'XP-59', 'XP-59', '890402-73-0']	282.111676	0.9025599999999996	missing	mcebio	pluskal_mce_1D3_B17_id
SEBIKDIMAPSUBY-RTJKDTQDSA-N	SEBIKDIMAPSUBY	CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	Crocin	"['Crocin', 'Gardenia Yellow', 'Crocin I', '42553-65-1', 'Crocine', '94238-00-3', 'alpha-Crocin', 'Crocin 1', 'crocin-1', 'Saffron', '.alpha.-crocin', 'Crocetin digentiobiose ester', 'bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', 'crocetin di-gentiobiose ester', 'CHEMBL446785', 'DTXSID7046172', 'CHEBI:79068', '877GWI46C2', '11012-59-2', 'Crocetin bis(gentiobiosyl) ester', 'NCGC00160471-01', ""Bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) 8,8'-diapo-psi,psi-carotenedioate"", '39465-00-4', 'all-trans-Crocetin di-beta-D-gentiobiosyl ester', 'Crocin A', 'bis(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', 'CCRIS 678', 'CCRIS 7705', 'crocetin digentiobiosyl ester', 'EINECS 255-881-6', 'BRN 6473367', 'UNII-F32BA2H92Z', 'UNII-877GWI46C2', 'Crocin-I', 'HSDB 8211', 'Natural red 1', 'EINECS 254-465-1', 'Natural yellow 19', 'crocetin digentiobioside', 'CROCIN [INCI]', 'CROCIN [WHO-DD]', 'trans-Crocetin di(beta-D-gentiobiosyl) ester', 'DTXCID201457', 'F32BA2H92Z', 'SCHEMBL1463936', 'bis(beta-D-gentiobiosyl) crocetin', 'HMS3887O07', 'Crocetin Di(Beta-Gentiobiosyl)Ester', 'HY-N0697', 'crocetin di-beta-D-gentiobiose ester', 'Tox21_111837', 'BDBM50260195', 's9511', 'AKOS015896765', 'DB11874', 'NCGC00160471-02', ""8,8'-Diapo-.psi.,.psi.-carotenedioic acid, bis(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl) ester"", ""8,8'-Diapo-psi,psi-carotenedioic acid, bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) ester"", ""beta-D-Glucopyranose, 6-O-beta-D-glucopyranosyl-, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate)"", 'FS-10544', 'CROCETIN DI-GENTIOBIOSE ESTER [MI]', 'CAS-42553-65-1', 'C.I. 75100', 'CS-0009714', 'trans-crocetin bis(beta-D-gentiobiosyl) ester', 'C08589', 'A872860', 'Q424767', 'TRANS-CROCETIN DI(.BETA.-D-GENTIOBIOSYL) ESTER', 'ALL-TRANS-CROCETIN DI-.BETA.-D-GENTIOBIOSYL ESTER', '(2E,4E,6E,8E,10E,12E,14E)-Bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl) 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', '(2E,4E,6E,8E,10E,12E,14E)-Bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', "".BETA.-D-GLUCOPYRANOSE, 6-O-.BETA.-D-GLUCOPYRANOSYL-, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-TETRAMETHYL-2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOATE)"", 'bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', 'MFCD11044877', 'Crocin', 'Crocin', '42553-65-1']"	976.378753	-5.225199999999981	missing	mcebio	pluskal_mce_1D3_B17_id
QXKHYNVANLEOEG-UHFFFAOYSA-N	QXKHYNVANLEOEG	COc1c2oc(=O)ccc2cc2c1occ2	COc1c2oc(=O)ccc2cc2c1occ2	methoxsalen	"['methoxsalen', '8-Methoxypsoralen', '298-81-7', 'XANTHOTOXIN', 'Meladinine', 'Oxypsoralen', '9-Methoxy-7H-furo[3,2-g]chromen-7-one', '8-MOP', 'Oxsoralen', 'Xanthotoxine', 'Ammoidin', 'Puvalen', 'Meladinin', 'Meloxine', 'Uvadex', 'Meladoxen', 'Ammodin', '8-Methoxypsoralene', 'Methoxa-Dome', 'New-Meladinin', 'Zanthotoxin', 'Puvamet', 'Oxsoralen-ultra', '9-Methoxypsoralen', 'Geroxalen', 'Methoxalen', 'Oxsoralen lotion', 'Psoralon-MOP', '8-Methoxyfuranocoumarin', 'Proralone-mop', '8-MP', 'O-methylxanthotoxol', 'Vitpso', 'Ultra Mop', '9-methoxyfuro[3,2-g]chromen-7-one', ""8-Methoxy-2',3',6,7-furocoumarin"", '9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one', 'NCI-C55903', 'Methoxsalene', 'Metoxalen', 'Metoxaleno', '8-methoxsalen', ""8-Methoxy-4',5',6,7-furocoumarin"", 'Methoxy-8-psoralen', 'NSC45923', '6-Hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone', '7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-', 'NSC 45923', ""8-Methoxy-4',5':6,7-furocoumarin"", 'CCRIS 2083', 'HSDB 2505', 'UNII-U4VJ29L7BQ', ""8-Methoxy-(furano-3'.2':6.7-coumarin)"", ""8-Methoxy-[furano-3'.2':6.7-coumarin]"", 'EINECS 206-066-9', 'U4VJ29L7BQ', '8-methoxy psoralen', 'NSC-45923', '9-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one', 'BRN 0196453', 'Methoxsalen-13CD3', 'DTXSID8020830', '7H-Furo(3,2-G)(1)benzopyran-7-one, 9-methoxy-', 'CHEBI:18358', 'Methoxsalen (Oxsoralen)', '9-Methoxy-7H-furo(3,2-g)benzopyran-7-one', 'SM-88 COMPONENT METHOXSALEN', 'MFCD00005009', '9-Methoxyfuro(3,2-g)chromen-7-one', '5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, delta-lactone', 'CHEMBL416', 'Oxsoralen Ultra', 'DTXCID40830', 'Methoxsalen [USP:BAN:JAN]', '8-Methoxy-6,7-furanocoumarin', '9-(methyloxy)-7H-furo[3,2-g]chromen-7-one', 'Psoralen-mop', '5-19-06-00015 (Beilstein Handbook Reference)', '9-METHOXY-2H-FURO[3,2-G]CHROMEN-2-ONE', 'Meladinin (VAN)', 'NCGC00016418-07', 'CAS-298-81-7', 'Methoxaten', 'Oxoralen', '7-Furocoumarin', 'METHOXSALEN (IARC)', 'METHOXSALEN [IARC]', '8 Methoxypsoralen', 'METHOXSALEN (MART.)', 'METHOXSALEN [MART.]', 'METHOXSALEN (USP-RS)', 'METHOXSALEN [USP-RS]', 'Methoxsalen (USP:BAN:JAN)', '1246819-63-5', 'Deltapsoralen', 'Dltasoralen', 'METHOXSALEN (USP MONOGRAPH)', 'METHOXSALEN [USP MONOGRAPH]', 'Methoxsalen, 8-', 'SMR000071170', '9-methoxy-7H-furo(3,2-g)chromen-7-one', '8-Methoxypsoralen with ultraviolet A therapy', 'OXSORALEN (TN)', 'SR-01000629727', 'Methoxsalen plus ultraviolet radiation', 'methoxypsoralen', 'Mopsoralen', 'Puvasoralen', 'Oxoralen-Ultra', '9-Methoxyfuro[3,2-g][1]benzopyran-7-one', 'Prestwick_661', '9-methoxyfurano[3,2-g]chromen-2-one', 'Spectrum_001023', 'ST041029', ""8-Methoxy(furano-3'.2':6.7-coumarin)"", 'METHOXSALEN [MI]', 'Prestwick0_000479', 'Prestwick1_000479', 'Prestwick2_000479', 'Prestwick3_000479', 'Spectrum2_001052', 'Spectrum3_000499', 'Spectrum4_000052', 'Spectrum5_001891', 'METHOXSALEN [JAN]', 'UVADEX (TN)', 'Xanthotoxin (Methoxsalen)', 'X0009', 'METHOXSALEN [HSDB]', 'Methoxsalen (JP17/USP)', 'METHOXSALEN [VANDF]', '8-MOP;Xanthotoxin;Ammoidin', '7H-Furo[3, 9-methoxy-', 'Oprea1_166319', 'SCHEMBL19168', 'BSPBio_000618', 'BSPBio_001997', 'KBioGR_000543', 'KBioSS_001503', 'METHOXSALEN [WHO-DD]', '8MO', 'MLS000062633', 'MLS002303011', 'DivK1c_000763', 'SPECTRUM1500400', 'SPBio_001004', 'SPBio_002557', 'BPBio1_000680', 'MEGxp0_000095', 'Xanthotoxin, analytical standard', 'Methoxsalen (8-Methoxypsoralen)', 'ACon1_000174', 'GTPL12457', 'HMS502G05', 'KBio1_000763', 'KBio2_001503', 'KBio2_004071', 'KBio2_006639', 'KBio3_001497', 'METHOXSALEN [ORANGE BOOK]', ""8-Methoxy-2',6,7-furocoumarin"", ""8-Methoxy-4',6,7-furocoumarin"", 'NINDS_000763', 'HMS1569O20', 'HMS1920N05', 'HMS2091D20', 'HMS2096O20', 'HMS2269P03', 'HMS3259L13', 'HMS3655B05', 'HMS3884K16', 'Pharmakon1600-01500400', '5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, .delta.-lactone', 'BCP28212', 'Tox21_110432', 'Tox21_201767', 'Tox21_302816', '8-Methoxypsoralen;Xanthotoxin;8-MOP', 'BDBM50041234', 'CCG-36366', 'NSC757114', 's1952', 'WLN: T C566 DO LVOJ BO1', '8-Methoxypsoralen, analytical standard', 'AKOS000277012', 'Tox21_110432_1', '9-Methoxy-furo[3,2-g]chromen-7-one', 'AC-4259', 'AM84906', 'CS-1983', 'DB00553', 'DS-5159', 'NC00652', 'NSC-757114', 'SDCCGMLS-0042377.P002', 'IDI1_000763', ""8-methoxy-2'',3'',6,7-furocoumarin"", ""8-methoxy-4'',5'':6,7-furocoumarin"", 'NCGC00016418-01', 'NCGC00016418-02', 'NCGC00016418-03', 'NCGC00016418-04', 'NCGC00016418-05', 'NCGC00016418-06', 'NCGC00016418-08', 'NCGC00016418-09', 'NCGC00016418-10', 'NCGC00016418-11', 'NCGC00016418-12', 'NCGC00016418-14', 'NCGC00016418-15', 'NCGC00060938-02', 'NCGC00060938-03', 'NCGC00060938-04', 'NCGC00060938-05', 'NCGC00060938-06', 'NCGC00178871-01', 'NCGC00178871-02', 'NCGC00178871-03', 'NCGC00256435-01', 'NCGC00259316-01', 'HY-30151', 'NCI60_004085', ""8-Methoxy(furano-3',2':6,7-coumarin)"", 'SBI-0051443.P003', 'FT-0602101', 'FT-0671145', 'NS00004875', 'SW167762-4', ""8-methoxy-[furano-3''.2'':6.7-coumarin]"", '9-Methoxy-7H-furo[3,2-g]chromen-7-one #', 'EN300-52504', 'C01864', 'D00139', 'AB00052042-14', 'AB00052042-15', 'AB00052042_16', 'AB00052042_17', 'A820092', 'Q408570', 'Q-100381', 'SR-01000629727-2', 'SR-01000629727-4', 'BRD-K63430059-001-03-2', 'BRD-K63430059-001-06-5', 'BRD-K63430059-001-09-9', 'Z754918916', 'Methoxsalen, United States Pharmacopeia (USP) Reference Standard', '5-BENZOFURANACRYLIC ACIDE, 6-HYDROXY-7-METHOXY-, DELTA-LACTONE', '12692-94-3', '8-Methoxy-d3 Psoralen', '5-Demethoxyisoimpinellin', '8-Methoxy Psoralen-[13C,d3]', 'STK735539', '9-Methoxy-7H-furo[3,2- g][1]benzopyran-7-one', '8-Methoxypsoralen; Xanthotoxin; 8-MOP', 'methoxsalen', 'Methoxsalen', '298-81-7']"	216.042259	2.1284400000000003	positive	mcebio	pluskal_mce_1D3_B17_id
CBPNZQVSJQDFBE-FUXHJELOSA-N	CBPNZQVSJQDFBE	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	Temsirolimus	['Temsirolimus', 'Torisel', 'CCI-779', '162635-04-3', '624KN6GM2T', 'DTXSID2040945', 'UNII-624KN6GM2T', 'WAY-CCI 779', 'CHEMBL1201182', 'DTXCID0020945', 'HSDB 7931', 'Cci 779', 'Rapamycin 42-(2,2-bis(hydroxymethyl)propionate)', 'MFCD00934421', 'NCGC00167518-01', 'Rapamycin, 42-(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate)', 'TEMSIROLIMUS (MART.)', 'TEMSIROLIMUS [MART.]', '42-(3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate)rapamycin', 'Rapamycin 42-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate]', '(1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate', 'CHEBI:79699', 'temsirolimusum', 'Temserolimus', 'NSC-683864', 'Rapamycin 42-', 'Temsirolimus (CCI-779, NSC 683864)', 'Temsirolimus [USAN]', 'Temsirolimus (>80%)', 'TEMSIROLIMUS [MI]', 'TEMSIROLIMUS [INN]', 'TEMSIROLIMUS [JAN]', 'TEMSIROLIMUS [VANDF]', 'SCHEMBL18792', 'TEMSIROLIMUS [WHO-DD]', 'GTPL5892', 'TEMSIROLIMUS [EMA EPAR]', 'L01XE09', 'Temsirolimus, >=98% (HPLC)', 'CBPNZQVSJQDFBE-FUXHJELOSA-N', 'TEMSIROLIMUS [ORANGE BOOK]', '42-[3-Hydroxy-2-methylpropanoate', '42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]-rapamycin', 'Temsirolimus [USAN:INN:BAN:JAN]', 'Tox21_112515', 'BDBM50343413', 's1044', 'AKOS025142069', 'AM84554', 'CCG-264790', 'CS-0129', 'NCGC00167518-02', 'NCGC00167518-05', 'NCGC00167518-09', 'HY-50910', 'CAS-162635-04-3', 'T3574', 'AB01274736-01', 'AB01274736_02', 'SR-01000898799', 'J-009958', 'Q7699074', 'SR-01000898799-3', 'BRD-K08177763-001-02-6', 'Rapamycin 42-ester with 2,2-bis-(hydroxymethyl)propionic acid', 'A4I', 'Temsirolimus - Torisel', 'Temsirolimus', 'Temsirolimus', '162635-04-3']	1029.602486	5.722400000000009	both	mcebio	pluskal_mce_1D3_B17_id
XZTYGFHCIAKPGJ-UHFFFAOYSA-N	XZTYGFHCIAKPGJ	CN(C)CCOC(=O)COc1ccc(Cl)cc1	CN(C)CCOC(=O)COc1ccc(Cl)cc1	meclofenoxate	['meclofenoxate', 'Proseryl', '51-68-3', 'Clophenoxate', 'Meclophenoxate', 'Cetrexin', 'Clofenoxin', 'Analux', 'Centrophenoxine', 'Meclofenoxane', 'Deanolestere', 'Clopenoxin', 'Cerebon', 'Licidril', 'Mucidril', 'Centrexin', 'Clocete', 'Deanol p-chlorophenoxyacetate', 'ANP 235', 'Acephene', 'Lucidryl', 'Luncidril', 'EN 1627', '2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate', '2-(Dimethylamino)ethyl (p-chlorophenoxy)acetate', 'Helfergin', 'NSC 169411', 'NSC-169411', 'C76QQ2I0RG', 'CHEBI:6712', '2-(Dimethylamino)ethyl(p-chlorphenoxy)acetate', 'Acetic acid, (4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester', 'ANP-235', 'NSC169411', 'Meclofenoxate (INN)', 'Analux; CPH; Cerebon; Cetrexin; Clocete', 'Mechlorphenoxatum', 'ACETIC ACID, (p-CHLOROPHENOXY)-, 2-(DIMETHYLAMINO)ETHYL ESTER', '2-(Dimethylamino)ethyl (p-chlorphenoxy)acetate', 'MECLOFENOXATE [INN]', '(4-Chlorophenoxy)acetic acid 2-(dimethylamino)ethyl ester', '(p-Chlorophenoxy)acetic acid 2-(dimethylamino)ethyl ester', 'Meclofenossato', 'Meclofenossato [DCIT]', 'Meclofenoxato', 'Meclofenoxatum', '(p-Chlorophenoxy)acetic acid .beta.-(dimethylamino)ethyl ester', 'Acetic acid, 2-(4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester', 'Meclofenoxatum [INN-Latin]', 'Meclofenoxato [INN-Spanish]', 'Meclofenoxate [INN:BAN:DCF]', 'NCGC00015279-02', 'EINECS 200-116-3', 'CAS-3685-84-5', 'UNII-C76QQ2I0RG', 'BRN 1914094', 'Dimethylaminoethyl-p-chlorophenoxyacetate', 'Centrofenoxina', 'Centrophenoxin', 'Atsephen', 'At sefen', 'Dimethylaminoethyl-4-chlorophenoxyacetic acid', 'Brenal (Salt/Mix)', 'Atsephen (Salt/Mix)', 'Lucidril (Salt/Mix)', 'Lutiaron (Salt/Mix)', 'p-Chlorophenoxyacetic acid beta-dimethylaminoethyl ester', 'dimethylaminoethyl p-chlorophenoxyacetate', 'Helfergin (Salt/Mix)', 'Marucotol (Salt/Mix)', 'Proserout (Salt/Mix)', 'At sefen (Salt/Mix)', 'Spectrum_001569', 'Prestwick0_000763', 'Prestwick1_000763', 'Prestwick2_000763', 'Prestwick3_000763', 'Spectrum2_000458', 'Spectrum4_000837', 'Spectrum5_001416', 'Lopac-C-8773', 'Centrofenoxin (Salt/Mix)', 'MECLOFENOXATE [MI]', 'Centrophenoxine (Salt/Mix)', '2-dimethylaminoethyl 2-(4-chlorophenoxy)acetate', 'Lopac0_000250', 'BSPBio_000806', 'KBioGR_001413', 'KBioSS_002049', 'CHEMBL64545', 'DivK1c_000367', 'NSC 4268 (Salt/Mix)', 'SCHEMBL147339', 'SPBio_000536', 'SPBio_002745', 'MECLOFENOXATE [WHO-DD]', 'BPBio1_000888', 'DTXSID9046940', 'KBio1_000367', 'KBio2_002049', 'KBio2_004617', 'KBio2_007185', 'WLN: GR DO1VO2N1&1', 'NINDS_000367', 'AKOS003657007', 'Meclofenoxate hydrochloride (Salt/Mix)', 'CCG-204345', 'DB13758', 'SDCCGSBI-0050238.P004', 'IDI1_000367', 'NCGC00015279-01', 'NCGC00015279-03', 'NCGC00015279-04', 'NCGC00015279-05', 'NCGC00015279-15', 'NCGC00162104-01', 'NCI60_000303', '(Dimethylamino)ethyl p-chlorophenoxyacetate', 'SBI-0050238.P003', '2-(Dimethylamino)ethyl p-chlorophenoxyacetate', 'AB00053655', 'NS00007464', 'EN300-57783', 'C08195', 'D00993', '2-(Dimethylamino)ethyl-4-(chlorophenoxy)acetate', 'AB00053655_09', '(Dimethylamino)ethyl-4-(chlorophenoxy)acetic acid', '2-(Dimethylamino)ethyl (4-chlorophenoxy)acetate #', 'A823409', 'Q421147', 'BRD-K10314788-003-04-4', 'BRD-K10314788-003-07-7', 'p-Chlorophenoxy acetic acid 2-(dimethylamino)ethyl ester', '(p-chlorophenoxy)aceticacid2-(dimethylamino)ethylesterhydrochloride', 'STK182908', '2-(Dimethylamino)ethyl (4-chlorophenoxy)acetate', '3685-84-5', 'Meclofenoxate (hydrochloride)', 'Meclofenoxate hydrochloride', 'Meclofenoxate HCl', 'Centrophenoxine hydrochloride', 'Lucidril', 'Cerutil', 'Marucotol', 'Brenal', 'Atsefen', 'Cellative', 'Proserout', 'Acefen', 'Centrofenoxin', 'Amipolen', 'Methoxynal', 'Meclophenoxate hydrochloride', '235 Anp hydrochloride', '2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate hydrochloride', 'Dimethylaminoethyl p-chlorophenoxyacetate hydrochloride', '2-(dimethylamino)ethyl (4-chlorophenoxy)acetate hydrochloride', 'Lucidryl hydrochloride', 'Meclofenoxate hydrochloride [JAN]', 'Meclofenoxate (Centrophenoxine) HCl', 'Dimethylaminoethyl 4-chlorophenoxyacetate hydrochloride', '5BK3070BDY', 'DTXSID8045141', 'NSC-4268', 'NSC-113619', '2-(Dimethylamino)ethyl (p-chlorophenoxy)acetate hydrochloride', 'Lutiaron', 'DTXCID6025141', 'Centrophenoxine (VAN)', '2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate;hydrochloride', 'WLN: GR DO1VO2N1&1 &GH', 'Acetic acid, 2-(4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1)', 'SR-01000075788', 'NSC 4268', 'EINECS 222-975-3', 'Chlorowodorki centrofenoksyna [Polish]', 'Acetic acid, 2-(dimethylamino)ethyl ester hydrochloride', 'NSC 113619', 'Chlorowodorki centrofenoksyna', 'UNII-5BK3070BDY', '(Dimethylamino)ethyl ester of (p-chlorophenoxy)acetic acid hydrochloride', 'Centrophenoxine HCl', 'Lucidril (TN)', 'Prestwick_978', 'Acetic acid, (4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester, hydrochloride', 'Dimethylaminoethyl ester of p-chlorophenoxyacetic acid hydrochloride', '(p-Chlorophenoxy)acetic acid 2-(dimethylamino)ethyl ester hydrochloride', 'ACEPHEN HYDROCHLORIDE', 'MLS002153989', 'SCHEMBL218322', 'SPECTRUM1503226', 'CHEMBL1256131', 'MECLOFENOXANE HYDROCHLORIDE', 'NSC4268', 'HMS1570I08', 'HMS1922K09', 'Pharmakon1600-01503226', 'Centrophenoxine hydrochloride, 99%', 'BCP21567', 'Meclofenoxate hydrochloride (JP17)', 'Tox21_110123', 'Tox21_302398', 'Tox21_500250', 'CCG-39961', 'MFCD00012533', 'NSC113619', 'NSC758420', 's4280', '2-(4-Chlorophenoxy)acetic Acid 2-(Dimethylamino)ethyl Ester Hydrochloride', 'AKOS008968424', 'Tox21_110123_1', 'AC-1680', 'KS-1179', 'LP00250', 'NSC-758420', 'ACETIC ACID, (p-CHLOROPHENOXY)-, 2-DIMETHYLAMINOETHYL ESTER, HYDROCHLORIDE', 'MECLOFENOXATE HYDROCHLORIDE [MI]', 'NCGC00015279-08', 'NCGC00093712-01', 'NCGC00093712-02', 'NCGC00093712-03', 'NCGC00093712-04', 'NCGC00180932-01', 'NCGC00256151-01', 'NCGC00260935-01', 'HY-17555', 'SMR001233323', 'MECLOFENOXATE HYDROCHLORIDE [MART.]', 'DB-049021', 'MECLOFENOXATE HYDROCHLORIDE [WHO-DD]', 'EU-0100250', 'FT-0603646', 'M2460', 'SW197063-3', 'EN300-35717', 'A14265', 'C 8773', 'D02243', 'H10771', 'SR-01000075788-1', 'SR-01000075788-5', 'SR-01000075788-6', 'W-106584', 'Q27261792', 'Z57281900', '2-(DIMETHYLAMINO)ETHYL(P-CHLORPHENOXY)ACETATE HYDROCHLORIDE', 'Meclofenoxate Hydrochloride 1.0 mg/ml in Acetonitrile (as free base)', '(4-CHLOROPHENOXY)ACETIC ACID 2-(DIMETHYLAMINO)ETHYL ESTER HYDROCHLORIDE', 'meclofenoxate', 'Meclofenoxate (hydrochloride)', '3685-84-5']	257.081871	1.36119	missing	mcebio	pluskal_mce_1D3_B17_id
WKOLLVMJNQIZCI-UHFFFAOYSA-N	WKOLLVMJNQIZCI	COc1c(O)ccc(C(=O)O)c1	COc1c(O)ccc(C(=O)O)c1	Vanillic acid	['Vanillic acid', '4-HYDROXY-3-METHOXYBENZOIC ACID', '121-34-6', 'Acide vanillique', 'p-Vanillic acid', 'Benzoic acid, 4-hydroxy-3-methoxy-', '3-Methoxy-4-hydroxybenzoic acid', 'm-Anisic acid, 4-hydroxy-', 'Vanillate', 'VanillicAcid', 'Protocatechuic acid, 3-methyl ester', 'NSC 3987', 'NSC 674322', '4-hydroxy-3-methoxy-Benzoic acid', 'UNII-GM8Q3JM2Y8', '4-Hydroxy-3-methoxybenzoate', 'EINECS 204-466-8', 'GM8Q3JM2Y8', 'MFCD00002551', 'BRN 2208364', 'CHEBI:30816', 'AI3-19542', 'NSC-3987', 'NSC-674322', 'VA', '4-Hydroxy-3-methoxybenzoicacid', 'CHEMBL120568', 'DTXSID6059522', 'FEMA NO. 3988', 'DROXIDOPA METABOLITE (VA)', '4-hydroxy-3-methoxy benzoic acid', '2-METHOXY-4-CARBOXYPHENOL', 'NSC674322', 'M-METHOXY-P-HYDROXY-BENZOIC ACID', 'Acid, Vanillic', 'VA (VAN)', 'VNL', '4-hydroxy-m-Anisic acid', 'Vanillinsaure', 'p-Vanillate', 'Vanilic acid', '4 Hydroxy 3 methoxybenzoic Acid', 'p Hydroxy m methoxy benzoic Acid', 'p-Hydroxy-m-methoxy-benzoic Acid', 'Acid, 4-Hydroxy-3-methoxybenzoic', 'Acid, p-Hydroxy-m-methoxy-benzoic', 'Vanillic Acid,(S)', '4-hydroxy-m-Anisate', 'Vanillic acid (M2)', 'Vanillic acid, 97%', 'bmse000486', 'bmse000614', 'bmse010205', 'WLN: QVR DQ CO1', 'VANILLIC ACID [MI]', '3-Methoxy-4-hydroxybenzoate', 'SCHEMBL26179', 'VANILLIC ACID [INCI]', 'MLS000574833', '4-hydroxy-3-methoxy-Benzoate', 'Vanillic acid, >=97%, FG', '4-hydroxy-3methoxy benzoic acid', 'DTXCID1033668', '4-hydroxyl-3-methoxybenzoic acid', 'NSC3987', '4- hydroxy-3-methoxybenzoic acid', 'HMS2197E16', 'Protocatechuic acid 3-methyl ester', 'HY-N0708', 'STR02334', 'BBL011982', 'BDBM50337364', 'CK2172', 's5343', 'STL163472', 'AKOS000113195', 'CCG-266343', 'NCGC00247610-01', '1ST40128', 'AC-11841', 'BP-13246', 'SMR000156289', 'SY001450', 'DB-003804', 'Vanillic acid, purum, >=97.0% (HPLC)', 'AM20050239', 'CS-0009728', 'NS00014581', 'V0017', '4-HYDROXY-3-METHOXYBENZOIC ACID [FHFI]', 'C06672', 'EN300-105765', 'Vanillic acid, Vetec(TM) reagent grade, 97%', 'A804715', 'Q419672', 'Q-201921', 'Z381356666', 'Vanillic acid, certified reference material, TraceCERT(R)', '3E9555E5-85F5-4FCE-A429-5182E959C6A3', 'InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11', 'FT-0650155', 'Vanillic acid', 'Vanillic acid', '121-34-6']	168.042259	0.1194699999999999	missing	mcebio	pluskal_mce_1D3_B17_id
CJGYSWNGNKCJSB-YVLZZHOMSA-N	CJGYSWNGNKCJSB	CCCC(=O)Nc1c2ncn(C3OC4COP(=O)(O)OC4C3OC(=O)CCC)c2ncn1	CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1	bucladesine	"['bucladesine', 'Dibutyryl cAMP', 'Dibutyryl cyclic AMP', '362-74-3', 'dBcAMP', ""Dibutyryl-3',5'-AMP"", 'Cyclic AMP dibutyrate', ""Dibutyryl 3',5'-cyclic AMP"", 'Bucladesine [INN]', ""3',5'-Cyclic AMP dibutyrate"", 'Bucladesina', 'Bucladesinum', 'Dibutyryladenosine cyclic monophosphate', ""Dibutyryl cyclic 3',5'-adenylic acid"", 'Dibutyryl cyclic adenosine monophosphate', ""Dibutyryl adenosine 3',5'-monophosphate"", ""Dibutyryl adenosine 3',5'-cyclic phosphate"", 'Actosin', 'Bucladesine sodium', ""Dibutyryladenosine 3',5'-cyclic monophosphate"", ""Dibutyryl cyclic adenosine 3',5'-monophosphate"", 'Cyclic dibutyryl AMP', '63X7MBT2LQ', 'DBC-AMP', ""N(6),2'-O-dibutyryl cAMP"", 'DTXSID1040459', 'CHEBI:50095', ""N(6),O(2')-dibutyryl cAMP"", ""AMP N6-2'-O-dibutyrate"", ""N(6),2'-O-dibutyryl cyclic AMP"", 'Bucladesine (INN)', ""N(6),O(2')-dibutyryl cyclic AMP"", ""N6,O2'-Dibutyryl cyclic AMP"", 'NSC-143108', ""N6,2'-O-Dibutyryl cyclic AMP"", ""N(6),O(2')-dibutyryl cyclic 3',5'-AMP"", ""N(6),O(2')-dibutyryl-3',5'-cyclic AMP"", 'DT 5621', 'DT-5621', ""Dibutyryl-3',5'-adenosine monophosphate"", 'Dibutyl cyclic AMP', ""N(6),O(2')-dibutyryladenosine 3',5'-monophosphate"", 'Bucladesinum [Latin]', 'Dibutyryl acid, AMP', 'Bucladesina [Spanish]', 'AMP, cyclic dibutyryl', ""Dibutyryl adenosine cyclic 3',5'-monophosphate"", 'Dibutyrylic cyclic AMP', ""N6,O2'-Dibutyryl cyclic adenosine monophosphate"", ""N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate"", ""6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)"", '16980-89-5', 'Cyclic N6-dibutyryl-AMP', ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate)2'-butanoate"", ""N6,O2'-Dibutyrylcyclic AMP"", 'Dibutyryl adenosine cyclic monophosphate', 'CCRIS 2053', 'Calcium Dibutyryladenosine Cyclophosphate', ""N(sup 6),2'-O-Dibutyryl cAMP"", ""N6,O2'-Dibutyryl 3',5'-AMP"", 'EINECS 206-649-8', 'UNII-63X7MBT2LQ', 'NSC 143108', ""N(sup 6),2'-O-Dibutyryl cyclic AMP"", 'BRN 0871714', ""N(sup 6),O(sup 2')-Dibutyryl cAMP"", ""Cyclic AMP N(sup 6),2'-O-dibutyrate"", ""N6,O2'-Dibutyryl cyclic 3',5'-AMP"", ""N6,O2'-Dibutyryl-3',5'-cyclic AMP"", ""N6,2'-O-Dibutyryl cyclic 3',5'-AMP"", 'DibutyrylcAMP', ""N(sup 6),O(sup 2')-Dibutyryl cyclic AMP"", ""N6,O2'-Dibutyryl adenosine-3',5'-phosphate"", ""N6,O2'-Dibutyryladenosine 3',5'-monophosphate"", ""N6,2'-O-Dibutyryladenosine 3',5'-monophosphate"", ""N6,O2'-Dibutyryl 3',5'-adenosine monophosphate"", 'NCGC00021144-02', '(4aR,6R,7R,7aR)-6-[6-(butanoylamino)-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate', 'Dibutyrl cylic AMP', ""N6,O2'-Dibutyryladenosine cyclic 3',5'-phosphate"", ""N6,O2'-Dibutyrylcyclic adenosine 3',5'-phosphate"", ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate"", ""N(6),O(2)'-Dibutyryladenosine-3',5'-monophosphate"", ""N6,2'-O-Dibutyryladenosine cyclic 3',5'-phosphate"", ""N6,2-O-Dibutyryladenosine 3',5'-cyclic monophosphate"", ""N6,O2-Dibutyryl-adenosine 3',5'-cyclic monophosphate"", ""N6,O2'-Dibutyryl adenosine 3',5'-cyclic monophosphate"", ""N6,O2'-Dibutyryl cyclic adenosine 3',5'-monophosphate"", ""N6,2'-O-Dibutyryl cyclic 3',5'-adenosine monophosphate"", ""N6,2'-Dibutyryladenosine cyclic 3',5'-(hydrogen phosphate)"", ""N6,O2'-Dibutyryl cyclic adenosine 3',5'-monophosphoric acid"", 'BUCLADESINE [MI]', 'SCHEMBL62065', 'BSPBio_000997', 'BUCLADESINE [WHO-DD]', 'CHEMBL485980', 'GTPL5485', 'DTXCID9020459', 'SCHEMBL20817487', 'Bio1_000426', 'Bio1_000915', 'Bio1_001404', 'Tox21_110864', 'AKOS040744554', 'DB13242', '[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate', ""Butyramide, N-(9-beta-D-ribofuranosyl-9H-furin-6-yl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", ""Butyramide, N-(9-beta-D-ribofuranosyl-9H-purin-6-yl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", 'CAS-362-74-3', ""N-(9-(beta-D-Ribofuranosyl)-9H-purin-6-yl)butyramide cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", ""N-(9-beta-D-Ribofuranosyl)-9H-purin-6-yl)butyramide cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", 'NS00022100', 'D07546', ""DIBUTYRYLADENOSINE CYCLIC 3',5'-PHOSPHATE"", 'SR-01000003174', 'Q4983616', 'SR-01000003174-2', 'BRD-A94624445-236-02-2', ""(N6,2'-O-DIBUTYRYL-ADENOSINE-3',5'-MONO-PHOSPHATE"", ""Phosphoric acid, N6,2'-O-dibutryladenosine 3'-5'-cyclic"", '(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-7-yl butanoate', '(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-7-(butanoyloxy)-2-hydroxy-hexahydro-2|E?-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate', '(4aR,6R,7R,7aR)-6-(6-Butyramido-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butyrate', 'Butanoic acid, (4aR,6R,7R,7aR)-tetrahydro-2-hydroxy-2-oxido-6-[6-[(1-oxobutyl)amino]-9H-purin-9-yl]-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-7-yl ester', ""N-(9-.BETA.-D-RIBOFURANOSYL)-9H-PURIN-6-YL)BUTYRAMIDE CYCLIC 3',5'-(HYDROGEN PHOSPHATE) 2'-BUTYRATE"", ""N6,2'-O-Dibutyryladenosine 3',5'-cyclic monophosphate sodium salt"", ""Dibutyryladenosine cyclic 3',5'-monophosphate"", '938448-87-4', 'Bucladesine (calcium)', 'Bucladesine Calcium', 'Bucladesine calcium- Bio-X', 'Dibutyryl cAMP calcium salt', 'BD164626', 'F85088', 'Dibutyryl cAMP (calcium salt); DBcAMP (calcium salt)', 'bucladesine', 'Bucladesine (calcium)', '938448-87-4']"	469.136249	0.8809699999999989	both	mcebio	pluskal_mce_1D3_B17_id
CVUANYCQTOGILD-QVHKTLOISA-N	CVUANYCQTOGILD	C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12	C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12	Isoalantolactone	['Isoalantolactone', '470-17-7', 'iso-alantolacton', 'Isohelenin', 'CHEBI:5981', '(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one', '(+/-)-Isoalantolactone', 'QTF89ZHT7V', 'Isoalantolactone, (+/-)-', 'BYH07P620U', 'NSC241036', 'NSC-241036', '(3aR,4aS,8aR,9aR)-Decahydro-8a-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2(3H)-one', 'eudesma-4(14),11(13)-dieno-12,8beta-olactone', '8beta-hydroxyeudesma-4(14),11(13)-dien-12-oic acid gamma-lactone', '(3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho[2,3-b]furan-2(3H)-one', 'Rel-(3aR,4aS,8aR,9aR)-decahydro-8a-methyl-3,5-bis(methylene)naphtho(2,3-b)furan-2(3H)-one', 'Naphtho(2,3-b)furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR,4aS,8aR,9aR)-rel-', 'ISOALANTOACTONE', '4677-48-9', '(+)-Isoalantolactone;Isohelenin', 'NSC 241036', 'NSC 601353', 'BRN 0013402', 'AI3-31148', '(3aR,4aS,8aR,9aR)-8a-Methyl-3,5-dimethylene-decahydro-naphtho[2,3-b]furan-2-one', '(3AR,4AS,8AR,9AR)-DECAHYDRO-8A-METHYL-3,5-BIS(METHYLENE)NAPHTHO(2,3-B)FURAN-2(3H)-ONE', '(+)-Isoalantolactone', 'ISOALLANTOLACTONE', 'UNII-QTF89ZHT7V', 'Epitope ID:119705', 'UNII-BYH07P620U', 'Isoalantolactone (Isohelenin)', '4-17-00-05031 (Beilstein Handbook Reference)', 'SCHEMBL510111', 'CHEMBL137803', 'ISOALANTOLACTONE, (+)-', 'HY-N0780', 'BDBM50433448', 'MFCD08689940', 's3829', 'AKOS015892694', 'Eudesma-4(14),11(13)-dien-12-oic acid, 8-beta-hydroxy-, gamma-lactone', 'CCG-266809', 'CS-3635', '(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one', '(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one', 'AS-74081', 'Naphtho(2,3-b)furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR,4aS,8aR,9aR)-', 'Naphtho(2,3-b)furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR-(3a alpha,4a alpha,8a beta,9a alpha))-', 'C09484', 'A827128', 'Q27089356', '5.ALPHA.H-EUDESMA-4(15),11(13)-DIEN-12,8.BETA.-OLIDE', 'EUDESMA-4(14),11(13)-DIEN-12-OIC ACID, 8.BETA.-HYDROXY-, .GAMMA.-LACTONE', 'Eudesma-4(14),11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone, (+/-)-', '(3AR,4AS,8AR,9AR)-8A-METHYL-3,5-DIMETHYLIDENE-DODECAHYDRONAPHTHO[2,3-B]FURAN-2-ONE', '107439-69-0', 'EUDESMA-4(14),11(13)-DIEN-12-OIC ACID, 8.BETA.-HYDROXY-, .GAMMA.-LACTONE, (+/-)-', 'Naphtho[2, decahydro-8a-methyl-3,5-bis(methylene)-, [3aR-(3a.alpha.,4a.alpha.,8a.beta.,9a.alpha.)]-', '26380-84-7', '(+)-Isoalantolactone; Isohelenin', 'Isoalantolactone', 'Isoalantolactone', '470-17-7']	232.14633	3.2406000000000024	missing	mcebio	pluskal_mce_1D3_B17_id
GEHJIACZUFWBTK-UHFFFAOYSA-N	GEHJIACZUFWBTK	O=S(=O)(c1c2cccc(I)c2ccc1)N1CCCNCC1	O=S(=O)(c1c2cccc(I)c2ccc1)N1CCCNCC1	ML-7	['ML-7', '109376-83-2', 'ML 7', '1-((5-iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane', '1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-', 'ML7', 'E2C2LB77BF', 'CHEMBL249089', 'CHEBI:78761', '1-[(5-iodo-1-naphthyl)sulfonyl]-1,4-diazepane', '1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane', 'ML-7HYDROCHLORIDE', '1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hcl', '1H-1,4-Diazepine, hexahydro-1-[(5-iodo-1-naphthalenyl)sulfonyl]-', 'C15H17IN2O2S', 'NSC-734550', 'BiomolKI_000042', 'UNII-E2C2LB77BF', 'Lopac-I-2764', 'BiomolKI2_000007', 'CBiol_002005', 'Lopac0_000641', 'BSPBio_001269', 'KBioGR_000609', 'KBioSS_000609', 'SCHEMBL1271163', 'BCBcMAP01_000168', 'KBio2_000609', 'KBio2_003177', 'KBio2_005745', 'KBio3_001077', 'KBio3_001078', 'DTXSID60148917', 'Bio1_000291', 'Bio1_000780', 'Bio1_001269', 'Bio2_000465', 'Bio2_000945', 'HMS1362O11', 'HMS1792O11', 'HMS1990O11', 'HMS3403O11', 'HMS3674C17', 'BCP18323', 'BDBM50216683', 'EI-197', 'AKOS040753112', 'CCG-100646', 'NSC 734550', 'SDCCGSBI-0050621.P003', 'IDI1_002220', 'SMP1_000196', 'NCGC00015554-01', 'NCGC00015554-02', 'NCGC00015554-03', 'NCGC00015554-04', 'NCGC00015554-05', 'NCGC00015554-06', 'NCGC00015554-14', 'NCGC00162209-01', 'NCGC00162209-02', 'NCGC00162209-03', 'NCGC00162209-04', 'DB-083045', 'BRD-K93201660-001-04-0', 'Q27147942', '1-[(5-iodo-1-naphthyl)sulfonyl]hexahydro-1H-1,4-diazepine', 'FT-0765001', '110448-33-4', 'ML-7 (hydrochloride)', 'ML-7 HYDROCHLORIDE', '1-((5-Iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane hydrochloride', 'ML-7 HCl', 'ML 7 hydrochloride', '1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride', '1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane hydrochloride', 'Hexahydro-1-[(5-iodo-1-naphthalenyl)sulfonyl]-1H-1,4-diazepine hydrochloride', 'hexahydro-1-[(5-iodo-1-naphthalenyl)sulfonyl]-1H-1,4-diazepine, monohydrochloride', 'C15H17IN2O2S.HCl', 'MFCD00065524', 'ML-7, powder', 'C15H18ClIN2O2S', 'BMK1-E6', 'CHEMBL1407012', 'DTXSID201018022', 'HMS3229H19', '1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane;hydrochloride', 'BCP04443', 'EX-A2459', 'Tox21_500641', 'HB0415', 'NSC734550', 's8388', 'AKOS016001449', 'BCP9000951', 'CCG-221945', 'CS-0850', 'LP00641', 'NCGC00094008-01', 'NCGC00261326-01', 'AC-27758', 'HY-15417', 'BCP0726000075', 'DB-040922', 'EU-0100641', 'FT-0605793', 'C71356', 'I 2764', 'ML-7, Hydrochloride - CAS 110448-33-4', 'A802196', 'SR-01000075938', 'J-002426', 'SR-01000075938-1', '1-((5-iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane HCl', '1-(5-iodanylnaphthalen-1-yl)sulfonyl-1,4-diazepane hydrochloride', '1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-l,4-diazepine? HCl', '1-[(5-iodo-1-naphthalenyl)sulfonyl]-1,4-diazepane hydrochloride', '1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4 -diazepine, Hydrochloride', 'ML-7', 'ML-7 (hydrochloride)', '110448-33-4']	416.005547	1.89197	positive	mcebio	pluskal_mce_1D3_B17_id
WDXRGPWQVHZTQJ-OSJVMJFVSA-N	WDXRGPWQVHZTQJ	CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	(Z)-Guggulsterone	['(Z)-Guggulsterone', 'Z-Guggulsterone', 'Guggulsterone', '39025-23-5', '95975-55-6', 'Guggulsterones Z', 'Cis-Guggulsterone', 'GUGGULSTERONE Z', 'Guggulsterone, (Z)-', 'Guggulsterone E&Z', 'Z/E-Guggulsterone', '(Z)-Pregna-4,17(20)-diene-3,16-dione', '6CST3U34GN', 'Pregna-4,17(20)-diene-3,16-dione', 'DTXSID1033539', 'Pregna-4,17(20)-diene-3,16-dione, (17Z)-', '(8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione', '(17Z)-Pregna-4,17(20)-diene-3,16-dione', '(17Z)-Guggulsterone', 'Guggulsterones E&Z', 'UNII-6CST3U34GN', '4,17(20)-cis-Pregnadiene-3,6-dione', 'GS', '(E&Z)-Guggulsterone', 'GUGGULSTERONE Z-FORM', 'SCHEMBL141657', 'CHEMBL410683', 'DTXCID9013539', 'BDBM21725', 'GUGGULSTERONE Z [USP-RS]', 'CHEBI:135338', 'CHEBI:229515', 'GUGGULSTERONE Z-FORM [MI]', 'BCP18087', 'Tox21_202518', 'MFCD01310757', 'AKOS015963432', '(Z)-Guggulsterone, analytical standard', 'AC-6215', 'CCG-267610', 'NCGC00091910-01', 'NCGC00260067-01', 'AC-28813', 'AS-79083', 'pregna-4,17Z(20)-diene-3,16-dione', '(17Z)-pregna-4,17-diene-3,16-dione', '4,17(20)-trans-Pregnadiene-3,16-dione', 'CAS-39025-23-5', 'HY-107738', 'CS-0029421', 'S3792', '(Z)-Guggulsterone, >=89% (HPLC), powder', 'G60934', '2-(2-Aminothiazol-3(2H)-yl)-1-phenylethanone', 'BRD-K26674531-001-01-3', 'GUGGULSTERONE Z (CONSTITUENT OF GUGGUL) [DSC]', 'Q27264514', 'Guggulsterone Z, United States Pharmacopeia (USP) Reference Standard', '(1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,13-dione', '(1Z,3aS,3bR,9aR,9bS,11aS)-1-ethylidene-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-2,7-dione', 'Gugulsterone', '(Z)-Guggulsterone', 'Guggulsterone', '95975-55-6']	312.20893	4.643600000000005	missing	mcebio	pluskal_mce_1D3_B18_id
MGSRCZKZVOBKFT-UHFFFAOYSA-N	MGSRCZKZVOBKFT	Cc1cc(O)c(C(C)C)cc1	Cc1cc(O)c(C(C)C)cc1	THYMOL	['THYMOL', '89-83-8', '2-Isopropyl-5-methylphenol', 'Thyme camphor', '5-Methyl-2-isopropylphenol', '3-p-Cymenol', '6-Isopropyl-m-cresol', 'Thymic acid', '5-Methyl-2-(1-methylethyl)phenol', '3-Hydroxy-p-cymene', '6-Isopropyl-3-methylphenol', 'Isopropyl cresol', 'm-Thymol', 'p-Cymen-3-ol', 'Phenol, 5-methyl-2-(1-methylethyl)-', '5-methyl-2-(propan-2-yl)phenol', 'Apiguard', 'p-Cymene, 3-hydroxy-', 'm-Cresol, 6-isopropyl-', '6-Isopropyl-p-cresol', '5-Methyl-2-isopropyl-1-phenol', '3-Methyl-6-isopropylphenol', '1-Hydroxy-5-methyl-2-isopropylbenzene', '2-Hydroxy-1-isopropyl-4-methylbenzene', '2-isopropyl-5-methyl-phenol', 'Thymol (natural)', 'Cymophenol, alpha-', 'FEMA No. 3066', '5-methyl-2-propan-2-ylphenol', 'THYMOLUM', '1-Methyl-3-hydroxy-4-isopropylbenzene', 'Caswell No. 856A', 'FEMA Number 3066', 'Phenol, 2-isopropyl-5-methyl-', '3-Hydroxy-1-methyl-4-isopropylbenzene', 'IPMP', 'NSC 11215', 'CCRIS 7299', 'HSDB 866', 'EINECS 201-944-8', 'Isopropyl-m-cresol', 'NSC-11215', 'NSC-47821', 'NSC-49142', 'EPA Pesticide Chemical Code 080402', 'UNII-3J50XA376E', 'DTXSID6034972', 'CHEBI:27607', 'AI3-00708', '3J50XA376E', 'CHEMBL29411', 'DTXCID4014972', 'EC 201-944-8', 'MFCD00002309', 'NCGC00159373-02', 'NCGC00159373-04', 'THYMOL (USP-RS)', 'THYMOL [USP-RS]', 'THYMOL (MART.)', 'THYMOL [MART.]', '2-iso-Propyl-d7-5-Methyl-d3-phenol--d3', 'THYMOL (EP MONOGRAPH)', 'THYMOL [EP MONOGRAPH]', 'WLN: QR C1 FY1&1', 'CAS-89-83-8', 'Thymol; 5-Methyl-2-(methylethyl)phenol', 'Thymol [JAN:NF]', 'Thymate', 'Thergy', 'Influenza Care', 'Common Colds', 'Acne Vanish', 'Acute Bronchitis', 'FLE Disinfectant', 'Thymol, puriss.', 'Chronic Bronchitis', 'Thymol & propolis', 'Thymol (TN)', 'Thymol,(S)', 'Common Colds Synergy', 'thymol crystal puriss', 'Thymol, FCC, FG', 'Influenza Care Synergy', 'THYMOLUM [HPUS]', 'Acute Bronchitis Synergy', 'Thymol (JP17/NF)', 'THYMOL [VANDF]', 'THYMOL [FHFI]', 'THYMOL [HSDB]', 'THYMOL [INCI]', 'THYMOL [FCC]', 'THYMOL [JAN]', 'THYMOL [WHO-DD]', 'THYMOL [II]', 'THYMOL [MI]', 'Chronic Bronchitis Synergy', 'FLE Antibacterial Solution', 'Thymol, analytical standard', 'Thymol, >=98.5%', 'SCHEMBL22165', '5-Methyl-2-Isopropyl Phenol', 'MLS001074692', 'BIDD:ER0658', 'Benefect Natural Hand Sanitizer', 'GTPL2499', '5-methyl-2-propan-2-yl-phenol', '1e06', 'HMS2267P15', 'HY-N6810', 'NSC11215', 'NSC47821', 'NSC49142', '5-methyl-2-(1-methylethyl)-phenol', 'Tox21_111613', 'Tox21_300358', 'BDBM50240432', 's5157', 'Thymol, tested according to Ph.Eur.', 'AKOS000119786', 'Tox21_111613_1', 'CCG-266209', 'DB02513', 'KS-5170', 'LMPR0102090029', 'MB00129', 'Thymol, SAJ first grade, >=98.0%', 'NCGC00159373-03', 'NCGC00159373-05', 'NCGC00254459-01', 'AC-34742', 'Acne Vanish Synergyfor treatment of Acnes', 'SMR000471893', 'CS-0008421', 'M0410', 'NS00006694', 'EN300-17999', 'C09908', 'Cleanwell Natural Orange Vanilla Hand Sanitizer', 'Cleanwell Natural Original Hand Sanitizer Wipes', 'D01039', 'Thymol, primary pharmaceutical reference standard', 'A845314', 'A861043', 'AE-562/43461428', 'Q408883', 'SR-01000763796', 'SR-01000763796-2', 'W-100357', 'Cleanwell Natural Orange Vanilla Hand Sanitizing Wipes', 'Thymol, Standard for quantitative NMR, TraceCERT(R)', 'Z57127464', 'BENZENE,2-HYDROXY,1-ISOPROPYL,4-METHYL   THYMOL', 'F0001-2201', 'Thymol, European Pharmacopoeia (EP) Reference Standard', 'Thymol, United States Pharmacopeia (USP) Reference Standard', 'Thymol, meets analytical specification of Ph. Eur., BP, NF, 99-101%', 'Thymol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H', 'BBL011604', 'STK397445', '1-methyl-3-hydroxy-4-isopropyl benzene', 'DB-002030', 'FT-0612711', 'THYMOL', 'Thymol', '89-83-8']	150.104465	2.2521900000000006	missing	mcebio	pluskal_mce_1D3_B18_id
QRMZSPFSDQBLIX-UHFFFAOYSA-N	QRMZSPFSDQBLIX	COc1c(O)ccc(CC(=O)O)c1	COc1c(O)ccc(CC(=O)O)c1	Homovanillic acid	['Homovanillic acid', '306-08-1', '4-Hydroxy-3-methoxyphenylacetic acid', '2-(4-hydroxy-3-methoxyphenyl)acetic acid', 'Benzeneacetic acid, 4-hydroxy-3-methoxy-', 'Vanillacetic acid', 'Vanilacetic acid', '3-Methoxy-4-hydroxyphenylacetic acid', 'Homovanillate', '4-Hydroxy-3-methoxybenzeneacetic acid', '(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID', 'HVA', 'Homovaniuic acid', 'Homovanilic acid', 'Acetic acid, (4-hydroxy-3-methoxyphenyl)-', 'Homovanillinic acid', 'UNII-X77S6GMS36', 'MFCD00004350', 'NSC 16682', '53587-33-0', 'X77S6GMS36', '3-Methoxy-4-hydroxyphenylacetate', 'CHEBI:545959', 'EINECS 206-176-7', 'NSC-16682', 'DTXSID5059791', 'HMDB00118', '4-hydroxy-3-methoxy-benzeneacetic acid', '2-(3-Methoxy-4-Oxidanyl-Phenyl)ethanoic Acid', '4-hydroxy-3-methoxyphenylacetic acid (homovanillic acid)', 'Acid, Homovanillic', 'Homovanilate', 'Vanilacetate', '2-(4-hydroxy-3-methoxy-phenyl)acetic acid', 'homovanillic-acid', '4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2)', 'YTX', '3 Methoxy 4 Hydroxyphenylacetic Acid', '4 Hydroxy 3 Methoxyphenylacetic Acid', 'Acid, 3-Methoxy-4-Hydroxyphenylacetic', 'Acid, 4-Hydroxy-3-Methoxyphenylacetic', 'Homovanillic acid; HVA', 'Homovanillic acid, 98%', 'Lopac-H-1252', 'bmse000132', 'SCHEMBL8792', 'CHEMBL1562', 'Lopac0_000632', 'Oprea1_505423', 'MLS001056771', 'HOMOVANILLIC ACID [MI]', 'DTXCID4038219', 'QRMZSPFSDQBLIX-UHFFFAOYSA-', '4-Hydroxy-3-methoxybenzeneacetate', 'HMS2233B24', 'HMS3261P06', 'HMS3886C14', '4-hydroxy-3-methoxyphenyacetic acid', 'AMY18047', 'BCP33265', 'HY-N0384', 'NSC16682', 'STR09131', 'Tox21_500632', '4-hydroxy 3-methoxyphenylacetic acid', 'BBL100126', 'HB1902', 's5642', 'STK372679', 'Homovanillic acid, analytical standard', '3-methoxy-4-hydroxy-phenylacetic acid', '4-hydroxy-3-methoxy-phenylacetic acid', '4-hydroxy-3-methoxyphenyl-acetic acid', 'AKOS005447065', 'CCG-204720', 'Homovanillic acid, Fluorimetric reagent', 'LP00632', 'PS-3625', 'SDCCGSBI-0050613.P002', 'NCGC00015497-01', 'NCGC00015497-02', 'NCGC00015497-03', 'NCGC00015497-04', 'NCGC00015497-05', 'NCGC00015497-08', 'NCGC00093999-01', 'NCGC00093999-02', 'NCGC00093999-03', 'NCGC00261317-01', '1ST40053', '4-HYDROXY-3-METHOXY BENZENEACETIC', 'SMR000326729', 'SY017698', '(4-Hydroxy-3-methoxy-phenyl)-acetic acid', '(4-hydroxy-3-methyoxy-phenyl)-acetic acid', '4-HYDROXY-3-METHOXY-alpha-TOLUIC ACID', 'CS-0008924', 'EU-0100632', 'H0339', 'NS00015133', 'C05582', 'EN300-179380', 'H 1252', 'H-3200', '4-HYDROXY-3-METHOXY-.ALPHA.-TOLUIC ACID', 'Q903566', 'SR-01000075364', 'Acetic acid, (4-hydroxy-3-methoxyphenyl)- (8CI)', 'J-610010', 'SR-01000075364-1', '4-Hydroxy-3-methoxyphenylacetic acid Homovanillic acid', '562F45C3-F314-46F6-8FC2-74D84EBB9CBC', 'Z1203162033', '4-Hydroxy-3-methoxyphenylacetic acid;Vanillacetic acid;2-(4-Hydroxy-3-methoxyphenyl)acetic acid', 'InChI=1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)', '4-HYDROXY-3-METHOXYPHENYLACETIC-2,2-D2 ACID', '4-hydroxy-3- methoxyphenylacetic acid', 'FT-0627086', 'FT-0669240', 'FT-0669241', '(4-Hydroxy-3-methoxyphenyl)acetic Acid-[2,2-d2]', 'Homovanillic acid', 'Homovanillic acid', '306-08-1']	182.057909	0.0483700000000001	missing	mcebio	pluskal_mce_1D3_B18_id
NZRDKNBIPVLNHA-UHFFFAOYSA-N	NZRDKNBIPVLNHA	CC(=O)c1cc(C(=O)O)c(O)cc1	CC(=O)c1cc(C(=O)O)c(O)cc1	5-Acetylsalicylic acid	['5-Acetylsalicylic acid', '5-acetyl-2-hydroxybenzoic acid', '13110-96-8', 'Benzoic acid,5-acetyl-2-hydroxy-', 'Benzoic acid, 5-acetyl-2-hydroxy-', '5-acetyl-2-hydroxy-benzoic acid', 'EINECS 236-037-6', '5-acetyl salicylic acid', '5-acetyl-2-hydroxybenzoicacid', 'SCHEMBL458033', 'T75Z3S63DL', 'CHEMBL3765165', '5-acetyl-2 -hydroxybenzoic acid', 'DTXSID20156896', 'CHEBI:182973', '5-Acetylsalicylic acid, AldrichCPR', 'MFCD00013978', 's4789', 'AKOS015892758', 'CCG-266429', 'PD056188', 'TS-02514', 'HY-107831', 'AM20020389', 'CS-0030707', 'NS00024145', 'T70201', 'A806202', 'W-110314', '5-ACETYLSALICYLICACID', 'DB-042001', 'FT-0619938', '5-Acetylsalicylic acid', '5-Acetylsalicylic acid', '13110-96-8']	180.042259	0.7211699999999999	negative	mcebio	pluskal_mce_1D3_B18_id
GMBQZIIUCVWOCD-UQHLGXRBSA-N	GMBQZIIUCVWOCD	CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Smilagenin	"['Smilagenin', '126-18-1', 'Isosarsapogenin', '(25R)-5beta-Spirostan-3beta-ol', 'Isosarsasapogenin', 'Esmilagenin', 'Cogane', 'Smilagenin [INN]', 'Spirostan-3-ol, (3beta,5beta,25R)-', '(25R)-Spirostan-3beta-ol', 'GQE3Q7YMVZ', 'NSC-93747', 'PYM50028', 'UNII-GQE3Q7YMVZ', '(25R)-Spirostan-3.beta.-ol', 'EINECS 204-775-8', '5.beta.-Spirostan-3.beta.-ol, (25R)-', 'NSC 93747', 'PYM 50028', 'SMILAGENIN [MI]', 'AI3-44895', 'SCHEMBL180194', 'CHEMBL4465923', 'CHEBI:28933', 'GMBQZIIUCVWOCD-UQHLGXRBSA-N', 'DTXSID301026551', 'Spirostan-3-ol,5.beta.,25R)-', 'NSC93747', 'LMST01080005', '(3beta,5beta,25R)-spirostan-3-ol', '5beta -Spirostan-3beta (25R)--ol', '5beta-Spirostan-3beta-ol, (25R)-', 'AKOS040758636', 'DB05450', 'SMP1_000275', 'MS-27265', 'HY-106353', '5beta-Spirostan-3beta-ol, (25R)- (8CI)', 'CS-0025639', 'NS00079192', '(25R)-5.BETA.-SPIROSTAN-3.BETA.-OL', 'C08913', 'F82136', 'Spirostan-3-ol, (3beta,5beta,25R)- (9CI)', '(3.BETA.,5.BETA.,25R)-SPIROSTAN-3-OL', 'Q27103971', ""(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol"", '(25R)-5-spirostan-3-ol', 'Smilagenin', 'Smilagenin', '126-18-1']"	416.329045	5.793800000000006	missing	mcebio	pluskal_mce_1D3_B18_id
XJWPISBUKWZALE-UHFFFAOYSA-N	XJWPISBUKWZALE	CC(=O)NCCc1cnc[nH]1	CC(=O)NCCc1cnc[nH]1	N-Acetylhistamine	"['N-Acetylhistamine', '673-49-4', 'N-omega-Acetylhistamine', 'Acetylhistamine', 'N-[2-(1H-Imidazol-4-yl)ethyl]acetamide', 'Nomega-Acetylhistamine', ""N'-Acetylhistamine"", 'Acetamide, N-(2-imidazol-4-ylethyl)-', '4-(beta-Acetylaminoethyl)imidazole', '4-(2-acetamidoethyl)imidazole', '4-(2-acetylaminoethyl)imidazole', 'N-[2-(1H-imidazol-5-yl)ethyl]acetamide', 'alpha-N-acetylhistamine', 'N-.omega.-Acetylhistamine', 'N-(2-(Imidazol-4-yl)ethyl)acetamide', 'N-(2-(1H-Imidazol-4-yl)ethyl)acetamide', 'E65S46EBQ6', 'Imidazole C-4(5) deriv. 1', 'CHEBI:28483', 'Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)-', 'Acetamide, N-[2-(1H-imidazol-4-yl)ethyl]-', 'NSC-66356', 'N-w-acetylhistamine (AH)', 'AHN', 'Acetamide, N-[2-(1H-imidazol-5-yl)ethyl]-', 'N-(2-(1H-IMIDAZOL-5-YL)ETHYL)ACETAMIDE', 'ACETAMIDE, N-(2-(1H-IMIDAZOL-5-YL)ETHYL)-', '2afw', 'n?-acetylhistamine', 'EINECS 211-610-3', 'Acetylhistamine, N-', 'NSC 66356', 'Nalpha-acetylhistamine', 'omega-N-acetylhistamine', '3pb8', 'N omega -Acetylhistamine', 'N.omega.-Acetylhistamine', 'N-Omega-acetyl-Histamine', 'Histamine, N-omega-acetyl-', 'UNII-E65S46EBQ6', 'MLS001074877', 'Nomega-Acetylhistamine, 98%', 'SCHEMBL514228', 'BDBM7949', 'CHEMBL1230893', 'SCHEMBL12999042', 'DTXSID40217670', 'HMS2269C24', 'NSC66356', 'CCG-55819', 'N-(2-Imidazol-4-ylethyl)-Acetamide', 'AKOS002808012', 'AKOS015902389', 'DB04622', 'NCGC00247012-01', 'SMR000112242', 'N-[2-(3H-imidazol-4-yl)ethyl]acetamide', 'HY-112175', 'N-[2-(1H-Imidazol-4-yl)ethyl]-Acetamide', 'CS-0043607', 'N-[2-(1H-Imidazol-4-yl)ethyl]acetamide #', 'n-[2-(3h-imidazol-4-yl)-ethyl]-acetamide', 'NS00014790', 'Acetamide, N-(2-imidazol-4-ylethyl)- (8CI)', 'C05135', 'Acetamide, {N-[2-(1H-imidazol-4-yl)ethyl]-}', 'SR-01000644822-1', 'Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)- (9CI)', 'ACETAMIDE, N-(2-IMIDAZOL-4(OR 5)-YLETHYL)-', 'Q27095359', 'Z1203246098', 'N-(2-(1H-imidazol-4-yl)ethyl)acetamide (ACD/Name 4.0)', '2DB4E262-522E-4D06-80BE-314E0B8161C5', '3H-Indolium pound not1-Ethyl-3,3- Dimethyl-2-[2-(phenylamino)ethenyl]-5-Sulfo pound notinner salt.', 'N-acetyl histamine', 'FT-0693681', 'N-Acetylhistamine', 'N-Acetylhistamine', '673-49-4']"	153.090212	0.0335899999999996	both	mcebio	pluskal_mce_1D3_B18_id
KRFBMPVGAYGGJE-UHFFFAOYSA-N	KRFBMPVGAYGGJE	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1	Nevadensin	"['Nevadensin', 'Lysionotin', '152743-19-6', '10176-66-6', 'Lysionatin', '5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-', 'CHEBI:7545', '5,7-Dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one', 'nebadensin', 'Nevadensin A', '5,7-Dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', 'CHEMBL312073', 'MEGxp0_001862', 'SCHEMBL2178589', 'ACon0_001112', 'ACon1_000159', 'BDBM84985', 'DTXSID40144174', 'HY-N1377', 'LMPK12111442', 's3877', 'AKOS030529142', 'CCG-267965', 'DS-3279', ""5,7-hydroxy-4',6,8-trimethoxyflavone"", 'NCGC00180824-01', ""5,7-dihydroxy-6,8,4'-trimethoxyflavone"", 'AC-34708', 'CS-0016793', 'NS00074041', ""flavone, 5,7-dihydroxy-4',6,8-trimethoxy-"", 'BRD-K52406168-001-01-7', 'Q27107527', 'Ethoxychelerythrine', 'FT-0697734', 'A14847', 'Nevadensin', 'Nevadensin', '10176-66-6']"	344.089603	0.6763999999999999	both	mcebio	pluskal_mce_1D3_B18_id
CBGUOGMQLZIXBE-XGQKBEPLSA-N	CBGUOGMQLZIXBE	CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	CLOBETASOL PROPIONATE	['CLOBETASOL PROPIONATE', '25122-46-7', 'Clobetasol 17-propionate', 'Clobex', 'Dermovate', 'Temovate', 'Embeline', 'Clobesol', 'Cormax', 'Olux', 'Temovate E', 'Olux-E', 'Dermoxinale', 'Butavate', 'Dermoval', 'Yugofin', 'Impoyz', 'Psorex', 'CCI 4725', 'GR 2/925', 'clobetasol 17-propanoate', 'Clobetasolpropionate', 'Olux E', 'Clobestasol propionate', 'Clobetasol propionate gel', 'Clobetasol-17-propionate', 'CCI-4725', 'CGP 9555', '[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate', 'EINECS 246-634-3', 'Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (11beta,16beta)-', 'IMPEKLO', '21-Chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate', 'CLOBETASOL PROPIONATE (EMOLLIENT)', 'MLS000028708', 'DTXSID6045907', 'CHEBI:31414', 'Clobetasol propionate E', 'UNII-779619577M', 'NSC-758634', 'Embeline E', 'SMR000058745', 'MLS001076345', 'DTXCID4025907', 'MFCD00058499', '779619577M', 'NSC 758634', '21-Chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione (11beta,16beta)-', 'Clobetasol propionate [USAN:USP:JAN]', 'GR-2/925', 'C25H32ClFO5', '21-chloro-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate', '21-Chloro-9-fluoro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate', 'Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-beta,17-dihydroxy-16-beta-methyl-, 17-propionate', 'CLOBETASOL PROPIONATE (MART.)', 'CLOBETASOL PROPIONATE [MART.]', 'CLOBETASOL PROPIONATE (USP-RS)', 'CLOBETASOL PROPIONATE [USP-RS]', 'Clobetasol propionate (USAN:USP:JAN)', 'CLOBETASOL PROPIONATE (USP IMPURITY)', 'CLOBETASOL PROPIONATE [USP IMPURITY]', 'CLOBETASOL PROPIONATE (USP MONOGRAPH)', 'CLOBETASOL PROPIONATE [USP MONOGRAPH]', 'Clobetasol 17 Propionate', 'Clobetavix', 'Clarelux', 'Clodan', 'NCGC00095078-01', 'Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (11.beta.,16.beta.)-', 'clobetasol-propionate', 'CAS-25122-46-7', 'Clobex (TN)', 'Cormax (TN)', 'Olux (TN)', 'TemovateScalp Application', 'Opera_ID_1470', 'Clobetasol Propionate Cream', 'SCHEMBL3997', 'cid_32798', 'Tovet (emollient formulation)', 'GTPL7062', 'CHEMBL1159650', 'BDBM39347', 'CBGUOGMQLZIXBE-XGQKBEPLSA-N', 'Clobetasol Propionate (Emmolient)', 'CLOBETASOL PROPIONATE [MI]', 'HMS2090A04', 'HMS2230H08', 'HMS3259A10', 'HMS3714M04', 'Clobetasol propionate (JP17/USP)', 'CLOBETASOL PROPIONATE [JAN]', 'Clobetasol Propionate, Hydrocolloid', 'Tovet Foam (Emollient Formulation)', 'BCP04125', 'CLOBETASOL PROPIONATE [USAN]', 'Clobetasol Propionate USP, 0.05%', 'Tox21_111414', 'AM9637', 'CLOBETASOL PROPIONATE [VANDF]', 's2584', 'AKOS015951278', 'CLOBETASOL PROPIONATE [WHO-DD]', 'Tox21_111414_1', 'BCP9000539', 'CCG-220781', 'CLOBETASOL 17-PROPIONATE [MI]', 'DB01013', 'NC00551', 'Clobetasol Propionate Ointment, 0.05%', 'clobetasol propionateemollient formulation', 'NCGC00023373-03', 'NCGC00023373-04', 'AC-17990', 'AS-12555', 'Clobetasol Propionate Cream USP, 0.05%', 'Clobetasol propionate, analytical standard', 'CPD000058745', 'HY-13600', 'BCP0726000094', 'CLOBETASOL PROPIONATE [ORANGE BOOK]', 'C2612', 'Clobetasol Propionate Ointment USP, 0.05%', 'NS00000111', 'D01272', 'D94623', 'AB00383081-10', 'AB00383081_11', 'EN300-7480850', 'Q421637', 'SR-01000000280', 'SR-01000000280-4', 'BRD-K10799896-001-10-6', 'BRD-K10799896-001-26-2', 'Clobetasol propionate, European Pharmacopoeia (EP) Reference Standard', 'Clobetasol propionate, United States Pharmacopeia (USP) Reference Standard', 'Clobetasol for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Clobetasol Propionate Cream USP, 0.05%Clobetasol Propionate Cream USP, 0.05%', 'Clobetasol Propionate, Pharmaceutical Secondary Standard; Certified Reference Material', '(11b,16b)-21-Chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione', '(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-1-(2-chloroacetyl)-9b-fluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate', '(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate', '21-Chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propanoate', '21-Chloro-9alpha-fluoro-11beta,17alpha-dihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione 17-Propionate', 'CGP9555 pound>> CCl 4725 pound>>CGP 9555 pound>> CCl4725 pound>>CGP-9555 pound>> CCl-4725', 'XRD', 'Propionic acid clobetasol', 'CCl 4725', 'CGP9555', 'CLOBETASOL PROPIONATE', 'Clobetasol propionate', '25122-46-7']	466.19223	4.103100000000003	both	mcebio	pluskal_mce_1D3_B18_id
XFTVOHWWEQGXLS-UHFFFAOYSA-N	XFTVOHWWEQGXLS	CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1	CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1	99295-33-7	['99295-33-7', 'SKF-83566', '8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol', 'SK&F-83566', 'Skf 83566', 'SK&F 83566', '1H-3-Benzazepin-7-ol, 8-bromo-2,3,4,5-tetrahydro-3-methyl-5-phenyl-', '8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol', 'D203LR7XUS', 'SK-83566', 'CHEMBL324017', '8-bromo-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1h-3-benzazepin-7-ol', '1H-3-Benzazepin-7-ol, 8-bromo-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (+/-)-', '7-bromo-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol', 'UNII-D203LR7XUS', 'Biomol-NT_000061', 'GTPL944', 'BPBio1_001347', 'DTXSID8043816', 'SCHEMBL20415945', 'CHEBI:91747', 'XFTVOHWWEQGXLS-UHFFFAOYSA-N', 'BDBM50010301', 'PDSP1_000503', 'PDSP2_000501', 'AKOS027307785', 'HY-103430A', 'SK83566', 'NCGC00025222-02', 'CS-0133715', 'G13308', 'BRD-A52588987-004-04-1', 'Q27088812', '8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol #', '8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol(SKF 83566)', '99295-33-7', 'SKF-83566', '99295-33-7']	331.057176	3.147960000000001	positive	mcebio	pluskal_mce_1D3_B18_id
LTTQKYMNTNISSZ-MWTRTKDXSA-N	LTTQKYMNTNISSZ	C=C(C)C(CC=C(C)C)Cc1c2OC(c3c(O)cc(O)cc3)CC(=O)c2c(OC)cc1O	C=C(C)[C@H](CC=C(C)C)Cc1c2O[C@H](c3c(O)cc(O)cc3)CC(=O)c2c(OC)cc1O	Kurarinone	"['Kurarinone', '34981-26-5', ""7,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanone"", '(2S)-(-)-kurarinone', '(S)-2-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one', '(-)-kurarinone', '(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one', '(2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one', 'SCHEMBL563362', 'Kurarinone, >=98% (HPLC)', 'CHEBI:66150', 'DTXSID60956438', 'HY-N2279', 'LMPK12140499', 'AKOS030530879', 'AC-34397', 'MS-27860', '1ST165712', 'CS-0019608', 'C17446', 'Q27134672', '(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one', 'J0U', 'J3.604.214A', 'Kurarinone', 'Kurarinone', '34981-26-5']"	438.204239	3.1334200000000023	both	mcebio	pluskal_mce_1D3_B18_id
LKBFFDOJUKLQNY-UHFFFAOYSA-N	LKBFFDOJUKLQNY	O=C(O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12	O=C(O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12	PONALRESTAT	['PONALRESTAT', 'statil', '72702-95-5', '2-(3-(4-bromo-2-fluorobenzyl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid', 'ICI-128436', 'ICI 128,436', 'CHEMBL7679', '2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid', '2CV0A5G64E', 'DTXSID1045665', '3-(4-Bromo-2-fluorobenzyl)-3,4-dihydro-4-oxo-1-phthalazineacetic acid', 'NCGC00024824-01', '1-Phthalazineacetic acid, 3-((4-bromo-2-fluorophenyl)methyl)-3,4-dihydro-4-oxo-', 'Ponalrestatum [Latin]', 'Ponalrestatum', 'C17H12BrFN2O3', 'UNII-2CV0A5G64E', 'Prodiax', 'Ponalrestat [USAN:INN:BAN]', 'Ponalrestat (statil)', 'MK-538;Statil', 'Spectrum_001483', 'Tocris-0847', 'SpecPlus_000843', 'Spectrum2_001467', 'Spectrum3_001048', 'Spectrum4_001188', 'PONALRESTAT [INN]', 'Ponalrestat (USAN/INN)', 'PONALRESTAT [USAN]', '1-Phthalazineaceticacid, 3-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-4-oxo-', 'PONALRESTAT [MART.]', 'SCHEMBL49154', 'BSPBio_002576', 'KBioGR_001855', 'KBioSS_001963', 'MLS006010794', 'DivK1c_006939', 'SPBio_001393', 'DTXCID9025665', 'CHEBI:93199', 'KBio1_001883', 'KBio2_001963', 'KBio2_004531', 'KBio2_007099', 'KBio3_001796', 'LKBFFDOJUKLQNY-UHFFFAOYSA-N', 'Bio1_000383', 'Bio1_000872', 'Bio1_001361', 'HMS3266J22', 'HMS3411P11', 'BCP13896', 'Tox21_110930', 'BDBM50009777', 'CCG-39192', 'MFCD00204117', 'MK-538', 'AKOS026750310', 'NCGC00024824-02', 'AS-35325', 'SMR004701478', 'CAS-72702-95-5', 'HY-106697', 'CS-0026367', 'NS00123180', 'D03806', 'A914009', 'SR-01000597455', 'SR-01000597455-1', 'BRD-K68332390-001-02-5', 'BRD-K68332390-001-03-3', 'Q27164918', '[3-(4-BROMO-2-FLUOROBENZYL)-4-OXO-3H-PHTHALAZIN-1-YL]ACETIC ACID', '2-(2-fluoro-4-bromobenzyl)-1,2-dihydro-1-oxophthalazin-4-ylacetic acid', '(ponalrestat)[3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid', '[3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid', '[3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid(ponalrestat)', '[3-(4-BROMO-2-FLUOROBENZYL)-4-OXO-3H-PHTHALAZIN-1-YL]ACETIC ACID (STATIL)', '1-Phthalazineaceticacid,3-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-4-oxo-', '2-{3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-3,4-dihydrophthalazin-1-yl}acetic acid', 'ICI 128436', 'PONALRESTAT', 'Ponalrestat', '72702-95-5']	390.001533	3.3355500000000013	missing	mcebio	pluskal_mce_1D3_B19_id
VAOCPAMSLUNLGC-UHFFFAOYSA-N	VAOCPAMSLUNLGC	Cc1ncc([N+](=O)[O-])n1CCO	Cc1ncc([N+](=O)[O-])n1CCO	metronidazole	"['metronidazole', '443-48-1', 'Flagyl', 'Metronidazol', '2-Methyl-5-nitroimidazole-1-ethanol', 'Anagiardil', 'Gineflavir', 'Deflamon', 'Orvagil', 'MetroGel', 'Novonidazol', 'Meronidal', 'Metronidaz', 'Mexibol', 'Trichazol', 'Bayer 5360', 'Metronidazolo', 'Acromona', 'Flagemona', 'Flagesol', 'Giatricol', 'Protostat', 'Sanatrichom', 'Takimetol', 'Trichocide', 'Trichomol', 'Trichopol', 'Tricocet', 'Trikacide', 'Trikamon', 'Trikojol', 'Trikozol', 'Trivazol', 'Vertisal', 'Wagitran', 'Arilin', 'Atrivyl', 'Danizol', 'Efloran', 'Elyzol', 'Entizol', 'Flagil', 'Monagyl', 'Monasin', 'Trichex', 'Trimeks', 'Vagilen', 'Vagimid', 'Bexon', 'Clont', 'Eumin', 'Klion', 'Klont', 'MetroCream', 'MetroLotion', 'Nalox', 'neo-Tric', 'Tricowas B', 'MetroGel-Vaginal', '2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol', 'Metromidol', 'Deflamon-wirkstoff', 'Satric', 'Tricom', 'CONT', 'NIDA', 'Noritate', 'Trichopal', 'Fossyol', 'Flagyl Er', 'Methronidazole', 'Metronidazolum', 'Flegyl', 'Metro I.V.', '1H-Imidazole-1-ethanol, 2-methyl-5-nitro-', 'Metrolyl', 'Vandazole', 'Zadstat', 'RP 8823', 'NSC-50364', 'Metrolag', 'Metrotop', 'Rathimed', '1-(2-Hydroxyethyl)-2-methyl-5-nitroimidazole', 'Metric 21', 'Tricho cordes', ""Trichomonacid 'pharmachim'"", 'Tricho-gynaedron', '2-(2-methyl-5-nitroimidazol-1-yl)ethanol', 'Metronidazole in Plastic Container', 'SC 10295', '2-Methyl-1-(2-hydroxyethyl)-5-nitroimidazole', '2-Methyl-3-(2-hydroxyethyl)-4-nitroimidazole', 'Zidoval', '1-(beta-Ethylol)-2-methyl-5-nitro-3-azapyrrole', 'Flagyl I.V. RTU', '1-(2-Hydroxy-1-ethyl)-2-methyl-5-nitroimidazole', 'Metro I.V. In Plastic Container', 'Caswell No. 579AA', '2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol', '1-Hydroxyethyl-2-methyl-5-nitroimidazole', 'Metronidazol [INN-Spanish]', 'Metronidazolum [INN-Latin]', '1-(beta-Hydroxyethyl)-2-methyl-5-nitroimidazole', '2-(2-methyl-5-nitro-1-imidazolyl)ethanol', 'CCRIS 410', 'MFCD00009750', 'NSC 50364', 'FLAGYL I.V. RTU IN PLASTIC CONTAINER', '1-(beta-Oxyethyl)-2-methyl-5-nitroimidazole', 'HSDB 3129', 'Imidazole-1-ethanol, 2-methyl-5-nitro-', 'BAY-5360', 'NSC69587', 'EINECS 207-136-1', 'NSC 69587', 'NSC-69587', 'EPA Pesticide Chemical Code 120401', 'UNII-140QMO216E', 'RP-8823', 'BRN 0611683', 'BAYER-5360', 'CHEBI:6909', 'DTXSID2020892', '140QMO216E', '2-(2-methyl-5-nitro-imidazol-1-yl)ethanol', 'NSC50364', 'DTXCID20892', 'MLS000028590', '5-23-05-00063 (Beilstein Handbook Reference)', 'Metro Gel', 'PYLERA COMPONENT METRONIDAZOLE', 'HELIDAC COMPONENT METRONIDAZOLE', 'METRONIDAZOLE COMPONENT OF PYLERA', 'giniflavir', 'NCGC00016446-06', 'CAS-443-48-1', 'Metronidazole [USAN:USP:INN:BAN:JAN]', 'METRONIDAZOLE COMPONENT OF HELIDAC', 'SMR000058175', 'Metronidazolo [DCIT]', 'Metronidazol (INN-Spanish)', 'Metronidazolum (INN-Latin)', 'METRONIDAZOLE (IARC)', 'METRONIDAZOLE [IARC]', ""Mexibol 'silanes'"", 'METRONIDAZOLE (MART.)', 'METRONIDAZOLE [MART.]', '1-(.beta.-Ethylol)-2-methyl-5-nitro-3-azapyrrole', '1-(.beta.-Hydroxyethyl)-2-methyl-5-nitroimidazole', 'METRONIDAZOLE (USP-RS)', 'METRONIDAZOLE [USP-RS]', 'Flagyl 375', 'Trichobrol', 'Florazole', 'Mepagyl', 'Nidagyl', 'Rosased', 'METRONIDAZOLE (EP IMPURITY)', 'METRONIDAZOLE [EP IMPURITY]', 'METRONIDAZOLE (EP MONOGRAPH)', 'METRONIDAZOLE (USP IMPURITY)', 'METRONIDAZOLE [EP MONOGRAPH]', 'METRONIDAZOLE [USP IMPURITY]', 'WLN: T5N CNJ A2Q B1 ENW', 'METRONIDAZOLE (USP MONOGRAPH)', 'METRONIDAZOLE [USP MONOGRAPH]', 'Noritate (TN)', 'Metronidazole (USAN:USP:INN:BAN:JAN)', 'Metro cream & gel', 'Flagyl (TN)', 'WLN: T6NTJ DQ ANU1- ET5N CNJ A1 BNW', 'SR-01000000244', 'Polibiotic', 'Givagil', 'Metroplex', 'Nuvessa', 'Rosaced', 'Trikhopol', 'Donnan', 'Flazol', 'MetroCleanse', 'Rosaclear System', ""Mexibol'silanes'"", 'CB-01-14 MMX', 'Metro IV', 'Vandazole (TN)', 'Metronidazole,(S)', 'Prestwick_334', 'metronidazole vaginal', 'Nuvessa (TN)', '2 Methyl 5 nitroimidazole 1 ethanol', 'IDR-90105', 'LIKMEZ', 'Metronidazole250 mg', 'Metronidazole500 mg', 'Cimetrol 500LPCI', 'Metronidazole, BioXtra', 'Metronidazole (Flagyl)', 'Spectrum_001035', 'HELIDAC (Salt/Mix)', '2-(2-methyl-5-nitroimidazolyl)ethan-1-ol', ""Trichomonacid'pharmachim'"", 'Maybridge1_001999', 'Metronidazole Topical Gel', 'Opera_ID_1585', 'Prestwick0_000081', 'Prestwick1_000081', 'Prestwick2_000081', 'Prestwick3_000081', 'Spectrum2_000883', 'Spectrum3_000506', 'Spectrum4_000060', 'Spectrum5_001289', 'M0924', 'METRONIDAZOLE [MI]', 'CHEMBL137', 'Metronidazole Topical Cream', 'METRONIDAZOLE [INN]', 'METRONIDAZOLE [JAN]', 'METRONIDAZOLE [HSDB]', 'METRONIDAZOLE [USAN]', 'NCIOpen2_000337', 'SCHEMBL23042', 'BSPBio_000002', 'BSPBio_002031', 'KBioGR_000559', 'KBioSS_001515', 'METRONIDAZOLE [VANDF]', 'Metronidazole250 mg250 mg', 'Metronidazole500 mg500 mg', 'MLS000758286', 'MLS001424018', 'BIDD:GT0107', 'DivK1c_000007', 'SPECTRUM1500412', 'SPBio_000666', 'SPBio_001941', 'METRONIDAZOLE [WHO-DD]', 'METRONIDAZOLE [WHO-IP]', 'BPBio1_000004', 'Flagyl I.V. RTU (Salt/Mix)', 'BCBcMAP01_000184', 'GTPL10914', 'HMS500A09', 'HMS547C19', 'KBio1_000007', 'KBio2_001515', 'KBio2_004083', 'KBio2_006651', 'KBio3_001531', 'A01AB17', 'D06BX01', 'G01AF01', 'J01XD01', 'Metronidazole (JP17/USP/INN)', 'P01AB01', 'Metronidazole, analytical standard', 'NINDS_000007', 'HMS1568A04', 'HMS1920N19', 'HMS2051G07', 'HMS2090B19', 'HMS2091F14', 'HMS2095A04', 'HMS2231E11', 'HMS3373O05', 'HMS3393G07', 'HMS3655E22', 'HMS3712A04', 'Pharmakon1600-01500412', 'METRONIDAZOLE [ORANGE BOOK]', 'BCP13757', 'HY-B0318', 'Metronidazole Vaginal Gel, 0.75%', 'Tox21_110441', 'Tox21_202413', 'Tox21_302794', 'BDBM50375309', 'CCG-40016', 'FP-250', 'NSC757118', 's1907', 'Metronidazole 2.0 mg/ml in Methanol', 'AKOS000269646', 'AKOS005169650', 'Tox21_110441_1', 'DB00916', 'KS-5140', 'NC00020', 'NSC-757118', 'IDI1_000007', 'SMP1_000189', 'USEPA/OPP Pesticide Code: 120401', 'NCGC00016446-01', 'NCGC00016446-02', 'NCGC00016446-03', 'NCGC00016446-04', 'NCGC00016446-05', 'NCGC00016446-07', 'NCGC00016446-08', 'NCGC00016446-09', 'NCGC00016446-11', 'NCGC00016446-12', 'NCGC00016446-17', 'NCGC00022059-03', 'NCGC00022059-04', 'NCGC00022059-05', 'NCGC00256513-01', 'NCGC00259962-01', 'AC-23968', 'SY002821', 'SBI-0051447.P003', 'Metronidazole, SAJ first grade, >=99.0%', 'AB00052046', 'NS00000210', 'SW196613-4', 'EN300-16851', 'C07203', 'D00409', 'AB00052046-17', 'AB00052046_18', 'AB00052046_19', 'A826552', 'Metronidazole, VETRANAL(TM), analytical standard', 'Q169569', '2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol #', 'Metronidazole, Antibiotic for Culture Media Use Only', 'Q-201403', 'SR-01000000244-4', 'SR-01000000244-5', 'BRD-K52020312-001-05-2', 'BRD-K52020312-001-15-1', 'METRONIDAZOLE BENZOATE IMPURITY A [EP IMPURITY]', 'Z87001124', 'F1773-0073', 'Metronidazole, certified reference material, TraceCERT(R)', 'Metronidazole, British Pharmacopoeia (BP) Reference Standard', 'Metronidazole, European Pharmacopoeia (EP) Reference Standard', 'Metronidazole, United States Pharmacopeia (USP) Reference Standard', 'Metronidazole, Pharmaceutical Secondary Standard; Certified Reference Material', '56010-45-8', 'BBL005452', 'STK177359', 'DB-051212', 'BB 0218386', 'FT-0603394', '2-(2-methyl-5-nitro-1H-imidazol-1-yl)-1-ethanol', 'metronidazole', 'Metronidazole', '443-48-1']"	171.064391	-0.3433000000000001	positive	mcebio	pluskal_mce_1D3_B19_id
PYGWGZALEOIKDF-UHFFFAOYSA-N	PYGWGZALEOIKDF	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br	Etravirine	['Etravirine', '269055-15-4', 'Intelence', 'TMC125', 'TMC-125', 'Etravirine (TMC125)', 'TMC 125', 'R165335', 'R-165335', '4-((6-Amino-5-bromo-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile', 'TMC125 cpd', '4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE', 'UNII-0C50HW4FO1', 'Etravirine-d8', '0C50HW4FO1', 'CHEBI:63589', 'R 165335', '4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile', 'CHEMBL308954', 'DTXSID30181412', '4-((6-amino-5-bromo-2-((4-cyanophenyl)amino)-4-pyrimidinyl)oxy)-3,5-dimethyl-benzonitrile', '4-(6-Amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile', 'Benzonitrile, 4-((6-amino-5-bromo-2-((4-cyanophenyl)amino)-4-pyrimidinyl)oxy)-3,5-dimethyl-', 'ETRAVIRINE (MART.)', 'ETRAVIRINE [MART.]', 'Benzonitrile, 4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-', 'Benzonitrile,4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-', '65B', 'Intelence(TM)', 'DAPY deriv', '4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile', 'Intelence (TN)', 'Diaminopyrimidine deriv', 'etravirinum', 'Etravirina', 'Etravirine (JAN/USAN/INN)', '4-[[6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]-4-PYRIMIDINYL]OXY]-3,5-DIMETHYLBENZONITRILE', '4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-benzonitrile', 'Etravirine [USAN:INN:BAN:JAN]', 'Etravirine [INN]', 'Etravirine- Bio-X', 'Etravine; Etravirine', 'MFCD09837879', 'R165335-TMC125', '3m8p', 'ETRAVIRINE [MI]', 'TMC-125/R-165335', 'ETRAVIRINE [JAN]', 'ETRAVIRINE [USAN]', 'ETRAVIRINE [VANDF]', 'ETRAVIRINE [WHO-DD]', 'SCHEMBL52691', 'ETRAVIRINE [EMA EPAR]', 'ETRAVIRINE [ORANGE BOOK]', 'GTPL12675', 'DTXCID40103903', 'J05AG04', 'PYGWGZALEOIKDF-UHFFFAOYSA-N', 'HMS3651P20', 'BCP03562', 'EX-A4282', 'BDBM50103642', 's3080', '4-({6-amino-5-bromo-2-[(4-', 'AKOS015896355', 'AC-8503', 'BCP9000006', 'CCG-269074', 'CS-0435', 'DB06414', 'HE-0088', 'PB32778', '4-[[4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenyloxy)-2-pyrimidinyl]amino]benzonitrile', '4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile', 'NCGC00345885-02', 'NCGC00345885-04', 'BA164437', 'HY-90005', 'SY097013', 'BCP0726000193', 'AM20080899', 'cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-', 'FT-0658058', 'FT-0668442', 'FT-0668443', 'NS00008301', 'SW219570-1', 'A26965', 'D04112', 'AB01566873_01', 'A818671', 'EN300-23542752', 'Q414762', 'SR-01000944895', 'J-513179', 'SR-01000944895-1', '4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin-4-ylamino)-3,5-dimethylbenzonitrile', '4-[[4-amino 5-bromo-6-(4-cyano-2,6-dimethylphenyloxy)-2-pyrimidinyl]amino]benzonitrile', '4-[[4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenyloxy)-2-pyrimidinyl]-amino]benzonitrile', '4-[[6-amino-5-bromo-2-(4-cyanoanilino)-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile', '4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3, 5-dimethylbenzonitrile', '4-[6-amino-5-bromo-2-(4-cyano-phenylamino)-pyrimidin-4-yloxy]-3,5-dimethyl-benzonitrile', '4-((6-amino-5-bromo-2-((4-cyanophenyl) amino) pyrimidin-4-yl) oxy)-3, 5-dimethylbenzonitrile', '4-[[6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl -benzonitrile', '4-[6-azanyl-5-bromanyl-2-[(4-cyanophenyl)amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzenecarbonitrile', 'DB-067700', '4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3, 5  Cdimethylbenzonitrile', 'R165335; TMC125', 'Etravirine', 'Etravirine', '269055-15-4']	434.049071	2.43191	both	mcebio	pluskal_mce_1D3_B19_id
XMTQQYYKAHVGBJ-UHFFFAOYSA-N	XMTQQYYKAHVGBJ	CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1	CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1	diuron	"['diuron', '330-54-1', '3-(3,4-Dichlorophenyl)-1,1-dimethylurea', 'DCMU', 'Duran', 'Dynex', 'Dichlorfenidim', 'Herbatox', 'Vonduron', 'Dailon', 'Karmex', 'Marmer', 'Karmex DW', '1,1-Dimethyl-3-(3,4-dichlorophenyl)urea', 'Di-on', 'Cekiuron', 'Crisuron', 'Lucenit', 'Unidron', '1-(3,4-Dichlorophenyl)-3,3-dimethylurea', 'Diuron Nortox', 'Karmex D', 'Karmex Diuron Herbicide', ""N'-(3,4-Dichlorophenyl)-N,N-dimethylurea"", 'Preventol A 6', 'Urox D', 'Diuron 4L', 'Direx 4L', 'DP Hardener 95', 'Telvar Diuron Weed Killer', ""Urea, N'-(3,4-dichlorophenyl)-N,N-dimethyl-"", ""N-(3,4-Dichlorophenyl)-N',N'-dimethylurea"", 'DCMU 99', 'HW 920', 'Karamex', ""N,N,-Dimethyl-N'-(3,4-dichlorophenyl)urea"", '3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff', 'DTXSID0020446', '1-(3,4-Dichlorophenyl)-3,3-dimethyluree', 'CHEBI:116509', 'Urea, 3-(3,4-dichlorophenyl)-1,1-dimethyl-', '9I3SDS92WY', '3-(3,4-dichlorophenyl)-1,1-dimethyl-urea', '3-(3,4-Dicloro-fenyl)-1,1-dimetil-urea', '3-(3,4-Dichloor-fenyl)-1,1-dimethylureum', 'NSC-8950', 'MFCD00018136', 'NCGC00094525-01', 'Anduron', 'Ansaron', 'Dirurol', 'Durashield', 'Herburon', 'Seduron', 'Bioron', 'Drexel', 'Farmco diuron', '3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea', ""Sup'r flo"", 'DTXCID00446', 'Diuron 900', 'Caswell No. 410', 'Ditox-800', 'Aguron', 'Diater', 'Dichlorfenidim [Russian]', 'USAF P-7', 'Diuron [ANSI:BSI:ISO]', 'USAF XR-42', 'CAS-330-54-1', 'Diuron [ISO]', 'CCRIS 1012', 'HSDB 382', 'Direx 80W', 'NSC 8950', 'EINECS 206-354-4', 'AF 101', 'UNII-9I3SDS92WY', 'EPA Pesticide Chemical Code 035505', 'BRN 2215168', 'Xarmex', 'N-(3,4-Dichlorophenyl)-N,N-Dimethylurea', 'AI3-61438', 'Desdimethyldiuron', 'Diuron?', 'Karmex DL', '1-(3,4-Dichlorophenyl)-3,3-dimethyluree [French]', '3-(3,4-Dichloor-fenyl)-1,1-dimethylureum [Dutch]', '3-(3,4-Dicloro-fenyl)-1,1-dimetil-urea [Italian]', 'Diuron 10 microg/mL in Acetonitrile', 'Karmex 80W', 'Diuron 100 microg/mL in Acetonitrile', '3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff [German]', 'Spectrum_001823', '1-(3,3-dimethylurea', '3-(3,1-dimethylurea', 'SpecPlus_000424', ""N'-(3,N-dimethylurea"", ""N-(3,N'-dimethylurea"", '1,4-dichlorophenyl)urea', '3-(3,1-dimethylureum', 'DIURON [HSDB]', ""n,n-dimethyl-n'-(3,4-dichlorophenyl)urea"", '3-(3,1-dimetil-urea', 'Spectrum2_001229', 'Spectrum3_000822', 'Spectrum4_000662', 'Spectrum5_001956', 'DIURON [MI]', 'Diuron, >=98%', 'EC 206-354-4', 'Cambridge id 5104305', 'SCHEMBL7279', '3-(3,1-dimethyl-harnstoff', 'BSPBio_002343', 'KBioGR_001063', 'KBioSS_002328', 'SPECTRUM330030', 'MLS002207110', 'DivK1c_006520', 'SPBio_001078', 'CHEMBL278489', 'KBio1_001464', 'KBio2_002325', 'KBio2_004893', 'KBio2_007461', 'KBio3_001843', 'NSC8950', 'WLN: GR BG DMVN1 & 1', 'HY-B0860', 'Tox21_111292', 'Tox21_201438', 'Tox21_301016', 'BDBM50487027', 'CCG-39151', 'STK077954', 'AKOS001303464', 'Tox21_111292_1', 'Urea,4-dichlorophenyl)-N,N-dimethyl-', 'Urea,4-dichlorophenyl)-1,1-dimethyl-', 'NCGC00094525-02', 'NCGC00094525-03', 'NCGC00094525-04', 'NCGC00094525-05', 'NCGC00094525-06', 'NCGC00094525-07', 'NCGC00094525-08', 'NCGC00094525-09', 'NCGC00254918-01', 'NCGC00258989-01', 'AS-15493', 'SMR000777941', 'Diuron, PESTANAL(R), analytical standard', '3-(3,4-Dichlorophenol)-1,1-dimethylurea', 'DB-048327', 'CS-0012874', 'D1328', ""N,N-dimethyl-N'-(3,4-dichlorophenyl)-urea"", 'NS00000265', 'NS00114253', ""N-(3,4-dichlorophenyl)-N',N'-dimethyl urea"", 'C18428', 'F82055', 'EN300-7409775', 'A821585', 'Q425389', 'SR-01000195223', 'Diuron, certified reference material, TraceCERT(R)', 'J-018992', 'SR-01000195223-1', 'BRD-K75330923-001-02-6', 'Z55293721', 'W9M', 'FT-0603378', 'FT-0667750', 'diuron', 'Diuron', '330-54-1']"	232.017018	2.706290000000001	negative	mcebio	pluskal_mce_1D3_B19_id
GPTXWRGISTZRIO-UHFFFAOYSA-N	GPTXWRGISTZRIO	Cc1nc2c(cc1)c(Cl)cc(Cl)c2O	Cc1nc2c(cc1)c(Cl)cc(Cl)c2O	Chlorquinaldol	['Chlorquinaldol', '72-80-0', '5,7-Dichloro-8-hydroxyquinaldine', '5,7-dichloro-2-methylquinolin-8-ol', '5,7-Dichloro-8-hydroxy-2-methylquinoline', 'Chloroquinaldol', '5,7-Dichloro-2-methyl-8-quinolinol', 'Clorquinaldol', 'Sterosan', '5,7-Dichloro-8-quinaldinol', 'Siasteran', 'Siosteran', 'Steroxin', 'Siogene', 'Chlorquinaldolum', 'Gyno-sterosan', '5,7-Dichloro-2-methyl-8-hydroxyquinoline', '8-QUINOLINOL, 5,7-DICHLORO-2-METHYL-', 'Chloquinan', 'Hydroxydichloroquinaldine', '5,7-Dichloro-2-methyl-quinolin-8-ol', 'MFCD00023984', 'D6VHC87LLS', 'NSC-755830', 'MLS002695929', 'Chlorchinaldol', 'DTXSID3048998', 'CHEBI:74500', 'Chlorchinaldolum', 'Chlorquinaldol (INN)', 'NCGC00095795-04', 'Clorchinaldolo', 'SMR001549973', '2-methyl-5,7-dichloro-8-hydroxyquinoline', 'CHLORQUINALDOL [INN]', 'DTXCID3028924', 'Chlorchinaldin', 'Chlorguinaldon', 'Clorchinaldolo [DCIT]', 'Siogen', 'CHLORQUINALDOL, Chlorquinaldol (5,7-Dichloro-2-methyl-8-quinolinol)', 'CAS-72-80-0', 'Clorquinaldol [INN-Spanish]', 'Chlorquinaldolum [INN-Latin]', 'Chlorquinaldol [INN:BAN:DCF]', 'EINECS 200-789-3', 'UNII-D6VHC87LLS', 'BRN 0156683', 'Gynotherax', 'Vagisteran', 'Florabina', 'Saprosan', 'Siogenal', 'Siogeno', 'Siogenon', 'Siosept', 'Sterozan', 'Quesil', 'Hydroxydichloroquinaldinol', 'Spectrum2_000524', 'Spectrum3_001092', 'Spectrum4_001263', 'CHLORQUINALDOL [MI]', 'cid_6301', 'Oprea1_721210', 'BSPBio_002764', 'KBioGR_001846', 'SPECTRUM212151', '5-21-03-00346 (Beilstein Handbook Reference)', 'SCHEMBL301405', 'SPBio_000507', 'CHLORQUINALDOL [MART.]', 'CHEMBL224325', 'CHLORQUINALDOL [WHO-DD]', 'BDBM76302', 'KBio3_001984', '5-bromo 2-isobutoxy benzonitirle', 'HMS3089A18', 'HMS3264I07', 'HMS3652H09', 'Pharmakon1600-00212151', 'BCP11865', 'HY-B1360', 'Tox21_113490', 'CCG-39580', 'NSC755830', 's4192', 'AKOS000119838', 'Tox21_113490_1', 'CS-4899', 'DB13306', 'NSC 755830', 'PS-7753', 's10253', 'NCGC00095795-01', 'NCGC00095795-02', 'NCGC00095795-03', 'NCGC00095795-06', 'AC-29743', 'Quinolin-8-ol, 5,7-dichloro-2-methyl-', 'SY015325', 'SBI-0207012.P001', '5,7-bis(chloranyl)-2-methyl-quinolin-8-ol', 'FT-0623717', 'NS00021341', 'SW220230-1', 'EN300-19748', 'D07208', '5,7-Dichloro-8-hydroxy-2-methylquinoline, 98%', 'AB00443827_06', 'AB00443827_07', 'A837624', 'SR-01000872737', 'Q1645622', 'SR-01000872737-1', 'W-104478', 'Z104475058', '5,7-Dichloro-8-hydroxyquinaldine 5,7-Dichloro-2-methyl-8-hydroxyquinoline', 'STL502989', 'DB-055679', 'A16448', 'Chlorquinaldol', 'Chlorquinaldol', '72-80-0']	226.990469	2.6100800000000013	positive	mcebio	pluskal_mce_1D3_B19_id
DEMKZLAVQYISIA-ZRWXNEIDSA-N	DEMKZLAVQYISIA	O=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)Oc2c1ccc(O)c2	O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2c1ccc(O)c2	Liquiritin	"['Liquiritin', '551-15-5', 'Liquiritoside', 'Likviritin', ""7-Hydroxyflavanone 4'-O-glucoside"", 'CHEBI:80845', 'UNII-T0O79T74CD', 'T0O79T74CD', ""4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside)"", ""Liquiritigenin-4'-beta-glucoside"", 'DTXSID40203619', ""4',7-Dihydroxyflavanone 4'-(beta-D-glucoside)"", ""liquiritigenin-4'-beta-D-glucoside"", ""4'-O-beta-D-glucopyranosyl-7-hydroxyflavan-4-one"", ""7-hydroxyflavanone 4'-O-beta-D-glucoside"", ""liquiritigenin 4'-O-beta-D-glucopyranoside"", '(S)-2-(4-(beta-D-Glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one', '(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chroman-4-one', 'Likviriton', '4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-, (S)-', '4H-1-Benzopyran-4-one,2-[4-(b-D-glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-, (2S)-', '4-((2S)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl beta-D-glucopyranoside', '4-[(2S)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl beta-D-glucopyranoside', 'MLS000575018', ""Liquiritigenin-4'-O-glucoside"", 'CHEMBL511995', 'SCHEMBL26113334', 'DTXCID20126110', 'GLXC-13392', 'HMS2214B11', 'HY-N0376', 'BDBM50479044', 'MFCD00210526', 's3930', 'AKOS015897117', 'CCG-268869', '1ST40205', '4H-1-benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-, (2S)-', 'AC-34230', 'AS-74201', 'SMR000232362', 'CS-0008920', 'L0269', 'C16989', ""LIQUIRITIGENIN 4'-beta-D-GLUCOPYRANOSIDE"", 'A870271', ""LIQUIRITIGENIN 4'-.BETA.-D-GLUCOPYRANOSIDE"", 'Q-100625', 'Q3242316', '(2S)-7-hydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one', '(S)-7-hydroxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)chroman-4-one', '(S)-7-Hydroxy-2-[4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-phenyl]-chroman-4-one', '(S)-7-Hydroxy-2-[4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)phenyl]chroman-4-one', '4H-1-BENZOPYRAN-4-ONE, 2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-2,3-DIHYDRO-7-HYDROXY-, (2S)-', '4H-1-Benzopyran-4-one, 2-[4-(?-D-glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-, (2S)-', 'Liquiritin', 'Liquiritin', '551-15-5']"	418.126382	-1.2192500000000002	negative	mcebio	pluskal_mce_1D3_B19_id
QLLWRTHDHRGHQZ-UHFFFAOYSA-N	QLLWRTHDHRGHQZ	Cc1cc(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c(C)cc1	Cc1cc(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c(C)cc1	1383539-73-8	['1383539-73-8', 'HJC0197', 'CHEMBL2030613', '4-cyclopentyl-2-((2,5-dimethylbenzyl)thio)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile', 'SCHEMBL15173791', 'HJC-0197', 'BDBM50384274', 'MS-25176', 'HY-117958', 'CS-0068716', '4-Cyclopentyl-2-(2,5-dimethylbenzylthio)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile', '4-cyclopentyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile', '6-Cyclopentyl-2-((2,5-dimethylbenzyl)thio)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile', '1383539-73-8', 'HJC0197', '1383539-73-8']	339.140533	4.726650000000004	both	mcebio	pluskal_mce_1D3_B19_id
ZLDUVUWIYLENNC-UHFFFAOYSA-N	ZLDUVUWIYLENNC	CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1	CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1	Deltasonamide 2	['Deltasonamide 2', '2088485-34-9', '4-N-(4-aminocyclohexyl)-1-N-[(4-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide', 'CHEMBL5086956', 'SCHEMBL20379400', 'SCHEMBL20379401', 'EX-A5633', 'AKOS040732949', 'HY-122641A', 'CS-0087784', 'N1-[(4-chlorophenyl)methyl]-N1-cyclopentyl-N4-{[2-(methylamino)pyrimidin-4-yl]methyl}-N4-[(1r,4r)-4-aminocyclohexyl]benzene-1,4-disulfonamide', '2448341-55-5', 'Deltasonamide 2 (hydrochloride)', 'HY-122641C', 'MS-31105', 'CS-0100504', 'Deltasonamide 2', 'Deltasonamide 2 (hydrochloride)', '2448341-55-5']	646.216273	4.059950000000003	both	mcebio	pluskal_mce_1D3_B19_id
UEPXBTCUIIGYCY-UHFFFAOYSA-N	UEPXBTCUIIGYCY	Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1	Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1	LXH254	['LXH254', 'Naporafenib', '1800398-38-2', 'LXH-254', 'N-(3-(2-(2-hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide', 'LXH254 free base', 'Pan-raf inhibitor LXH254', 'Naporafenib [INN]', '15JL80DG6H', '1800398-38-2 (free base)', '4-Pyridinecarboxamide, N-(3-(2-(2-hydroxyethoxy)-6-(4-morpholinyl)-4-pyridinyl)-4-methylphenyl)-2-(trifluoromethyl)-)-', 'N-(3-(2-(Hydroxyethoxy)-6-(morpholin-4-yl) pyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide', 'N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide', 'N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide', 'LXH 254', 'K81', 'UNII-15JL80DG6H', 'NAPORAFENIB [WHO-DD]', 'CHEMBL4583691', 'LXH 254 [WHO-DD]', 'SCHEMBL16094629', 'BDBM88120', 'GTPL10658', 'BCP29080', 'EX-A1846', 'NSC807047', 's8745', 'AKOS037648965', 'AT23218', 'NSC-807047', 'compound 15 [PMID: 31059256]', 'AC-36207', 'BL166445', 'BS-16133', 'HY-112089', 'CS-0043317', 'example 1156 [WO2014151616A1]', 'US9694016, 1156', 'A16841', 'LXH254', 'LXH254', '1800398-38-2']	502.18279	2.16304	both	mcebio	pluskal_mce_1D3_B19_id
UAOCLDQAQNNEAX-ABMICEGHSA-N	UAOCLDQAQNNEAX	CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O	CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O	remogliflozin etabonate	['remogliflozin etabonate', '442201-24-3', 'GSK-189075', 'GSK189075A', 'GSK-189075A', 'GSK 189075', 'Remogliflozin etabonate [INN]', 'TR0QT6QSUL', 'GSK189075', 'BHV-091009', 'ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate', 'ethyl (((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((4-(4-isopropoxybenzyl)-1-isopropyl-5-methyl-1H-pyrazol-3-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl) carbonate', '5-Methyl-4-(4-(1-methylethoxy)benzyl)-1-(1-methylethyl)-1H-pyrazol-3-yl 6-O-(ethoxycarbonyl)-beta-D-glucopyranoside', 'UNII-TR0QT6QSUL', 'KGT-1681', 'Remogliflozin etabonate [USAN]', 'beta-D-Glucopyranoside, 5-methyl-4-((4-(1-methylethoxy)phenyl)methyl)-1-(1-methylethyl)-1H-pyrazol-3-yl, 6-(ethyl carbonate)', 'beta-D-Glucopyranoside, 5-methyl-4-[[4-(1-methylethoxy)phenyl]methyl]-1-(1-methylethyl)-1H-pyrazol-3-yl, 6-(ethyl carbonate)', 'S0993', 'SCHEMBL721678', 'CHEMBL2028665', 'DTXSID50963191', 'CHEBI:177541', 'UAOCLDQAQNNEAX-ABMICEGHSA-N', 'GSK 189075A', 'Remogliflozin etabonate (USAN/INN)', 'BDBM50559516', 'AKOS030528241', 'DB12935', 'Remogliflozin etabonate (GSK189075)', 'REMOGLIFLOZIN ETABONATE [WHO-DD]', '4-(4-isopropoxybenzyl)-1-isopropyl-5-methyl-1H-pyrazol-3-yl 6-O-(ethoxycarbonyl)-beta-D-glucopyranoside', 'BR162756', 'HY-14945', 'MS-29684', 'CS-0003650', 'NS00069708', 'D10055', 'Q7312052', '3-(6-O-ethoxycarbonyl-beta-D-glucopyranosyloxy)-4-[(4-isopropoxyphenyl)-methyl]-1-isopropyl-5-methylpyrazole', '3-(6-O-ethoxycarbonyl-beta-D-glucopyranosyloxy)-4-[(4-isopropoxyphenyl)methyl]-1-isopropyl-5-methylpyrazole', '5-METHYL-1-(PROPAN-2-YL)-4-((4-((PROPAN-2-YL)OXY)PHENYL)METHYL)-1H-PYRAZOL-3-YL 6-O-(ETHOXYCARBONYL)-.BETA.-D-GLUCOPYRANOSIDE', '5-METHYL-4-(4-(1-METHYLETHOXY)BENZYL)-1-(1-METHYLETHYL)-1H-PYRAZOL-3-YL 6-O- (ETHOXYCARBONYL)-.BETA.-D-GLUCOPYRANOSIDE', '4-(4-Isopropoxybenzyl)-1-isopropyl-5-methyl-1H-pyrazole-3-yl 6-O-(ethoxycarbonyl)-beta-D-glucopyranoside', 'remogliflozin etabonate', 'Remogliflozin etabonate', '442201-24-3']	522.257731	1.420969999999999	positive	mcebio	pluskal_mce_1D3_B20_id
DSXXEELGXBCYNQ-UHFFFAOYSA-N	DSXXEELGXBCYNQ	Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21	Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21	bisindolylmaleimide IX	['bisindolylmaleimide IX', 'ro 31-8220', '125314-64-9', 'Ro31-8220', 'Ro-31-8220', 'Ro 31 8220', 'Ro 318220', 'Ro-318220', 'CHEMBL6291', '3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate', 'W9A0B5E78O', 'CHEBI:38912', '3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate', '3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamate', 'Carbamimidothioic acid, 3-(3-(2,5-dihydro-4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl)-1H-indol-1-yl)propyl ester', 'Ro 31-8220 methanesulfonate;Bisindolylmaleimide IX mesylate', 'CHEMBL1591531', 'bisindolymaleimide IX', 'BiomolKI_000033', 'UNII-W9A0B5E78O', '3-(3-(4-(1-methyl-1h-indol-3-yl)-2,5-dioxo-2,5-dihydro-1h-pyrrol-3-yl)-1h-indol-1-yl)propyl carbamimidothioate', 'DRN', 'bisindolylmaleimide-IX', 'Bisindolylmaleimide 11b', 'Ro?31-8220?', 'BiomolKI2_000041', 'BIM-9', 'BSPBio_001077', 'KBioGR_000417', 'KBioSS_000417', 'BDBM3175', 'GTPL5259', 'SCHEMBL1567017', 'KBio2_000417', 'KBio2_002985', 'KBio2_005553', 'KBio3_000793', 'KBio3_000794', 'DTXSID20154736', 'EX-A384', 'DSXXEELGXBCYNQ-UHFFFAOYSA-N', 'Bio2_000369', 'Bio2_000849', 'HMS1792E19', 'HMS1990E19', 'HMS3401B10', 'HMS3403E19', 'HMS3673M03', 'BCP13149', 'BDBM50400734', 'EI-283', 'HY-13866A', 'NSC767237', 'AKOS030526357', 'CCG-100637', 'CS-1678', 'NSC-767237', 'IDI1_002124', 'NCGC00092293-02', 'NCGC00092293-03', 'NCGC00092293-04', 'NCGC00092293-05', 'NCGC00092293-15', 'AC-33051', 'Ro 318220 & Z-100', 'Q7339195', 'BRD-K06543683-001-04-4', 'BRD-K06543683-066-01-3', 'Ro-31-8220 - CAS 138489-18-6', '2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxo-pyrrol-3-yl]indol-1-yl]propyl]isothiourea', '2-{1-[3-(amidinothio)propyl]-1h-indol-3-yl}-3-(1-methylindol-3-yl)maleimide', '3-[1-[3-(Amidinothio)propyl-1H-indol-3-yl]-3-(1-methyl-1H-indol-3-yl)maleimide', '3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylsulfanylmethanimidamide', '[(3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl)sulfanyl]methanimidamide', '3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methyl-3-indolyl)-1H-pyrrole-2,5-dione Methanesulfonate', 'Carbamimidothioic acid, 3-[3-[2,5-dihydro-4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl]-1H-indol-1-yl]propyl ester & Z-100', '138489-18-6', 'Ro 31-8220 (mesylate)', 'Ro 31-8220 mesylate', 'Bisindolylmaleimide IX mesylate', 'RO31-8220 mesylate', '3-(3-(4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-indol-1-yl)propyl carbamimidothioate methanesulfonate', 'methanesulfonic acid;3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate', 'Bisindolylmaleimide IX, Methanesulfonate', 'Ro-31-8220 mesylate', 'BMK1-D9', '3JPC9J3C82', 'Ro-31-8220 methanesulfonate', 'Ro?31-8220?methanesulfonate', 'SCHEMBL2491726', 'DTXSID00896763', 'EX-A840', 'Bisindolylmaleimide IX (mesylate)', 'C25H23N5O2S.CH3SO3H', 'HMS3229N17', 'HMS3268D19', 'HMS3413A13', 'HMS3648O04', 'HMS3653M17', 'HMS3677A13', 'BCP20982', 'HB2958', 'MFCD03788207', 's7207', 'Bisindolylmaleimide IX methansulfonate', 'AKOS024456905', 'CCG-270020', 'CS-1677', 'RO 31-8220 METHANESULFONATE', 'NCGC00092293-01', 'AS-75242', 'HY-13866', 'Ro 31-8220 methanesulfonate salt, solid', 'FT-0700446', 'SW219301-1', 'EC-000.2436', 'SR-01000946393', 'SR-01000946393-1', '[(3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl)sulfanyl]methanimidamide; methanesulfonic acid', '3-[1-[3-(amidinothio)propyl]-3-indolyl]-4-(1-methyl-3-indolyl)-1H-pyrrole-2,5-dione methanesulphonate', '3-[3-[2,5-Dihydro-4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl]-1H-indol-1-yl]propyl carbamimidothioic acid ester mesylate', 'Carbamimidothioic acid, 3-[3-[2,5-dihydro-4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl]-1H-indol-1-yl]propyl ester, monomethanesulfonate', 'Methanesulfonic acid 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate', 'Ro 31-8220 methanesulfonate; Bisindolylmaleimide IX mesylate', 'bisindolylmaleimide IX', 'Ro 31-8220 (mesylate)', '138489-18-6']	457.157246	2.7507100000000007	positive	mcebio	pluskal_mce_1D3_B20_id
OVGORFFCBUIFIA-UHFFFAOYSA-N	OVGORFFCBUIFIA	CCCCC(O)c1ccccc1	CCCCC(O)c1ccccc1	fenipentol	['fenipentol', '1-phenylpentan-1-ol', '1-Phenyl-1-pentanol', '583-03-9', 'Pancoral', '1-Phenylpentanol', 'alpha-Butylbenzyl alcohol', 'Phenylbutylcarbinol', 'Suiclisin', '1-Pentanol, 1-phenyl-', '1-Phenyl-1-hydroxypentane', 'PH BC', 'Benzenemethanol, .alpha.-butyl-', '1-Hydroxy-1-phenylpentane', 'PC 1', 'NSC 8478', '.alpha.-Butylbenzyl alcohol', '1-phenyl-1-hydroxy-n-pentane', 'Benzyl alcohol, .alpha.-butyl-', 'PH-BC', 'NSC-8478', '.alpha.-Butylbenzenemethanol', 'X3FZE77O60', 'DTXSID4046818', 'Fenipentolum', 'Fenipentol [INN:JAN]', 'alpha-Butylbenzenemethanol', 'Fenipentolum [INN-Latin]', 'EINECS 209-493-9', 'BRN 1908761', 'UNII-X3FZE77O60', 'Benzenemethanol, alpha-butyl-', 'AI3-36514', 'BENZYL ALCOHOL, alpha-BUTYL-', 'NCGC00181036-01', 'a-ButylbenzylAlcohol', 'n-Butyl phenyl carbinol', '1-Phenyl-pentan-1-ol', 'FENIPENTOL [MI]', 'Fenipentol (JAN/INN)', 'FENIPENTOL [INN]', 'FENIPENTOL [JAN]', 'FENIPENTOL [MART.]', 'FENIPENTOL [WHO-DD]', 'SCHEMBL21837', '4-06-00-03371 (Beilstein Handbook Reference)', 'CHEMBL2104321', 'DTXCID2026818', 'CHEBI:31600', 'NSC8478', 'HMS3713L06', 'HY-B1273', 'Tox21_112684', 'MFCD00021935', 's5702', 'AKOS009158098', '(+/-)-1-PHENYL-1-PENTANOL', 'CCG-213901', 'NCGC00344546-01', 'AS-76425', 'CAS-583-03-9', '(+/-)-.ALPHA.-BUTYLBENZYL ALCOHOL', 'CS-0013053', 'NS00008854', 'P1086', 'D01751', 'D89432', 'D92069', 'EN300-128588', 'AB01563209_01', 'A831823', 'Q426345', 'SR-01000944264', 'SR-01000944264-1', 'BRD-A66284731-001-01-2', 'FT-0626398', 'fenipentol', 'Fenipentol', '583-03-9']	164.120115	2.8554900000000014	missing	mcebio	pluskal_mce_1D3_B20_id
ZUXNHFFVQWADJL-UHFFFAOYSA-N	ZUXNHFFVQWADJL	COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1	COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1	Eact	['Eact', '461000-66-8', '3,4,5-trimethoxy-N-(2-methoxyethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide', '3,4,5-Trimethoxy-N-(2-methoxyethyl)-N-(4-phenyl-2-thiazolyl)benzamide', '3,4,5-Trimethoxy-N-(2-methoxyethyl)-N-(4-phenyl-2-thiazolyl)-benzamide', '3,4,5-trimethoxy-N-(2-methoxyethyl)-N-(4-phenylthiazol-2-yl)benzamide', 'Oprea1_440202', 'Oprea1_697840', 'CHEMBL4303488', 'SCHEMBL14706002', 'Eact, >=98% (HPLC)', 'DTXSID701346745', 'MFCD03115431', 'AKOS000711414', 'NCGC00379224-02', 'MS-27589', 'SY327033', 'HY-103368', 'CS-0027763', 'E73447', 'N-(4-Phenylthiazole-2-yl)-N-(2-methoxyethyl)-3,4,5-trimethoxybenzamide', 'Eact', 'Eact', '461000-66-8']	428.140593	1.9265300000000007	positive	mcebio	pluskal_mce_1D3_B20_id
OMFRMAHOUUJSGP-IRHGGOMRSA-N	OMFRMAHOUUJSGP	Cc1c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1	Cc1c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1	BIFENTHRIN	"['BIFENTHRIN', 'Biphenthrin', 'Kappa-bifenthrin', 'Capture', '82657-04-3', 'Biphentrin', 'Biphenate', 'Empower', 'Talstar', 'Bifenthrine', 'Discipline', 'Brigade', 'Fanfare', '(R)-Bifenthrin', 'DeterMite', 'TalstarOne', '(1R)-cis-Bifenthrin', '(+)-(1R)-cis-Bifenthrin', '439680-76-9', 'Kappa-bifenthrine', 'FMC 54800', 'Caswell No. 463F', 'Onyx', 'Kappa-bifenthrin [ISO]', 'UNII-6B66JED0KN', '6B66JED0KN', 'fmc-54800', 'BIFLEX', 'WISDOM', 'CCRIS 9249', 'CHEBI:3093', 'DTXSID9020160', 'HSDB 6568', 'CNW4AM9VYX', 'Bifenthrin (mixture of enantiomers)', '1R-CIS-BIFENTHRIN', 'FMC 58000', 'Bifenthrine [ISO-French]', 'EPA Pesticide Chemical Code 128825', 'Bifenthrin [ANSI:BSI:ISO]', 'DTXCID9032402', ""(2-methyl(1,1'-biphenyl)-3-yl)methyl (1R,3R)-3-((1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate"", '2-Methylbiphenyl-3-ylmethyl-(Z)-(1RS)-cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylate', 'Bifenthrine (ISO-French)', 'Bifentrin', ""(1alpha,3alpha(Z))-(+-)-(2-Methyl(1,1'-biphenyl)-3-yl)methyl 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarboxylate"", ""(1alpha,3alpha(Z))-(+-)-3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid (2-methyl(1,1'-biphenyl)-3-yl)methyl ester"", 'Bifenthrin (ANSI:BSI:ISO)', ""(2-methyl-[1,1'-biphenyl]-3-yl)methyl rel-(1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate"", ""Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, (2-methyl(1,1'-biphenyl)-3-yl)methyl ester, (Z)-"", 'CAS-82657-04-3', ""(2-methyl-(1,1'-biphenyl)-3-yl)methyl rel-(1R,3R)-3-((1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylate"", '2-Methylbiphenyl-3-ylmethyl (Z)-(1RS,3RS)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylate', ""Cyclopropanecarboxylic acid, 3-((1Z)-2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, (2-methyl(1,1'-biphenyl)-3-yl)methyl ester, (1R,3R)-rel-"", '2-Methyl(', 'Onyx 6 Special Order', 'BIFENTHRIN [MI]', 'UNII-CNW4AM9VYX', 'BIFENTHRIN [ISO]', 'BIFENTHRIN [HSDB]', 'Pesticide Code: 128825', 'SCHEMBL313858', 'Bifenthrin, analytical standard', 'CHEMBL2227975', 'CHEBI:87579', 'DTXSID20891316', 'HY-B0824', 'Tox21_201530', 'Tox21_301064', 'AKOS015994766', 'DB15056', 'KS-5074', 'NCGC00254966-01', 'NCGC00259080-01', '(2-methyl-3-phenylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate', 'B6293', 'CS-0012840', 'NS00066797', 'Bifenthrin, PESTANAL(R), analytical standard', 'E84026', ""(1.ALPHA.,3.ALPHA.(Z))-(+/-)-3-(2-CHLORO-3,3,3-TRIFLUORO-1-PROPENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLIC ACID (2-METHYL(1,1'-BIPHENYL)-3-YL)METHYL ESTER"", ""(1alpha,3alpha(Z))-(+/-)-3-(2-CHLORO-3,3,3-TRIFLUORO-1-PROPENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLIC ACID (2-METHYL(1,1'-BIPHENYL)-3-YL)METHYL ESTER"", ""(1R,3R)-3-[(1z)-2-Chloro-3,3,3-trifluoro-1-propenyl]-2,2-dimethylcyclopropanecarboxylic acid (2-methyl[1,1'-biphenyl]-3-yl)methyl ester"", ""(2-METHYL(1,1'-BIPHENYL)-3-YL)METHYL (1R,3R)-3-((1Z)-2-CHLORO-3,3,3-TRIFLUORO-1-PROPEN-1-YL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE"", ""(2-methyl-[1,1'-biphenyl]-3-yl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate"", '(2-METHYLBIPHENYL-3-YL)METHYL (1R)-CIS-3-((Z)-2-CHLORO-3,3,3-TRIFLUOROPROP-1-ENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE', '(2-METHYLBIPHENYL-3-YL)METHYL (1R,3R)-3-((Z)-2-CHLORO-3,3,3-TRIFLUOROPROP-1-ENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE', '2-methylbiphenyl-3-ylmethyl (1R)-cis-3-((Z)-2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylate', '2-Methylbiphenyl-3-ylmethyl (z)-(1RS,3RS)-3-(2-chloro-3,3,3-trifluoroprop-1- enyl)-2,2-dimethylcyclopropanecarboxylate', ""CYCLOPROPANECARBOXYLIC ACID, 3-((1Z)-2-CHLORO-3,3,3-TRIFLUORO-1-PROPEN-1-YL)-2,2-DIMETHYL-, (2-METHYL(1,1'-BIPHENYL)-3-YL)METHYL ESTER, (1R,3R)-"", ""CYCLOPROPANECARBOXYLIC ACID, 3-((1Z)-2-CHLORO-3,3,3-TRIFLUORO-1-PROPENYL)-2,2-DIMETHYL-, (2-METHYL(1,1'-BIPHENYL)-3-YL)METHYL ESTER, (1R,3R)-"", ""CYCLOPROPANECARBOXYLIC ACID, 3-(2-CHLORO-3,3,3-TRIFLUORO-1-PROPENYL)-2,2-DIMETHYL-, (2-METHYL(1,1'-BIPHENYL)-3-YL)METHYL ESTER, (1.ALPHA.,3.ALPHA.(Z))-(+/-)-"", ""CYCLOPROPANECARBOXYLIC ACID, 3-(2-CHLORO-3,3,3-TRIFLUORO-1-PROPENYL)-2,2-DIMETHYL-, (2-METHYL(1,1'-BIPHENYL)-3-YL)METHYL ESTER, (1alpha,3alpha(Z))-(+/-)-"", 'Cyclopropanecarboxylic acid, 3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethyl-, (2-methyl[1,1 inverted exclamation marka-biphenyl]-3-yl)methyl ester, (1R,3R)-', ""Cyclopropanecarboxylic acid,3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propenyl]-2,2-dimethyl-,(2-methyl[1,1'-biphenyl]-3-yl)methyl ester, (1R,3R)-rel-"", 'cis-(1R)-Bifenthrin', '3beta-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropane-1beta-carboxylic acid (2-methylbiphenyl-3-yl)methyl ester', 'BIFENTHRIN', 'Bifenthrin', '82657-04-3']"	422.126042	6.172980000000005	missing	mcebio	pluskal_mce_1D3_B20_id
RFKQJTRWODZPHF-UHFFFAOYSA-N	RFKQJTRWODZPHF	COc1c(OC)cc2c(c1)CC[n+]1c-2c(C)c2ccc(OC)c(OC)c2c1	COc1c(OC)cc2c(c1)CC[n+]1c-2c(C)c2ccc(OC)c(OC)c2c1	Dehydrocorydaline	['Dehydrocorydaline', 'Dehydrocorydalin', '30045-16-0', '13-Methylpalmatine', 'CHEBI:81342', '2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium', 'Dibenzo[a,g]quinolizinium,5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl-', 'BRN 1556798', '7,8,13,13a-Tetradehydro-2,3,9,10-tetramethoxy-13-methylberbinium', 'Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl-', '5-21-06-00206 (Beilstein Handbook Reference)', 'CHEMBL1917176', 'SCHEMBL14513602', 'DTXSID30904183', 'EX-A6791', 'HY-N0674', 'BDBM50594956', 's9431', 'AKOS030526131', 'CCG-268242', 'BERBINIUM, 7,8,13,13a-TETRADEHYDRO-2,3,9,10-TETRAMETHOXY-13-METHYL-', 'AC-34813', 'NS00094100', 'C17790', 'A924184', 'Q-100383', 'Q27155279', '2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium', 'FT-0624497', 'A14669', 'Dehydrocorydaline', 'Dehydrocorydaline', '30045-16-0']	366.169985	0.92572	positive	mcebio	pluskal_mce_1D3_B20_id
CGIBCVBDFUTMPT-RMKNXTFCSA-N	CGIBCVBDFUTMPT	COc1ccc(C=CC(=O)c2c(O)cc(OC)cc2OC)cc1	COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1	Flavokawain A	"['Flavokawain A', '3420-72-2', ""2'-Hydroxy-4,4',6'-trimethoxychalcone"", '37951-13-6', 'flavokavin A', '(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one', '64680-84-8', 'Flavokavain A', 'FLAVOKAVAIN A(P)', '1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one', '4-Methoxyflavokawain B', '8OM2XZ2ZM3', 'MLS002608040', '(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one', '(2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one', '2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-, (2E)-', 'UNII-8OM2XZ2ZM3', 'CHEMBL243829', 'SCHEMBL2289181', 'SCHEMBL2289188', 'CGIBCVBDFUTMPT-RMKNXTFCSA-N', 'CHEBI:157725', 'DTXSID601317535', 'HY-N2420', 'NSC37445', 'BDBM50360495', 'MFCD00017174', 'NSC-37445', 's5600', '(E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one', 'AKOS015915333', 'CCG-267628', 'AS-72376', 'SMR001490973', 'CS-0022627', ""2'-Hydroxy-4,4',6'-trimethoxychalcone, 98%"", 'A875070', 'J-019499', 'Q5458164', '2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-', 'Flavokawain A', 'Flavokawain A', '3420-72-2']"	314.115424	1.35504	positive	mcebio	pluskal_mce_1D3_B20_id
WVPSKSLAZQPAKQ-SOSAQKQKSA-N	WVPSKSLAZQPAKQ	NC1C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5c(F)cc(F)cc5)c4n3)CC12	NC1[C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5c(F)cc(F)cc5)c4n3)C[C@@H]12	Trovafloxacin	['Trovafloxacin', '147059-72-1', 'Trovafloxacin [INN]', 'TVFX', 'CP-99219', 'Trovafloxacin (INN)', 'CHEBI:9763', '7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '9F388J00UK', '7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid', '1,8-Naphthyridine-3-carboxylic acid, 7-[(1alpha,5alpha,6alpha)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-', 'Trovan (oral)', '7-[(1R,5S,6s)-6-Amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid', 'Fluorinated quinolone', 'CP-99,219', 'trovafloxacine', 'trovafloxacino', 'trovafloxacinum', 'UNII-9F388J00UK', '7-((1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'TR6', 'CP99219', 'TROVAFLOXACIN [MI]', 'CHEMBL428', 'SCHEMBL34465', 'SCHEMBL34466', 'TROVAFLOXACIN [VANDF]', 'TROVAFLOXACIN [WHO-DD]', 'SCHEMBL9177464', 'DTXSID0041145', 'TROVAFLOXACIN [EMA EPAR]', 'EX-A897', 'WVPSKSLAZQPAKQ-CDMJZVDBSA-N', 'GLXC-25514', 'BCP12644', 'HY-A0170', 'MFCD00871697', 'AKOS000277872', 'AKOS015909896', 'DB00685', '(1alpha,5alpha,6alpha)-7-(6-Amino-3-azabicyclo[3.1.0]hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-((1R,5S)-6-Amino-3-aza-bicyclo[3.1.0]hex-3-yl)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', 'AC-36823', 'CS-0017509', 'NS00002841', 'C07664', 'D08654', 'EN300-7413614', 'A935288', 'Q544393', 'Z2587996506', '1,8-Naphthyridine-3-carboxylic acid, 7-(1.alpha.,5.alpha.,6.alpha.)-6-amino-3-azabicyclo3.1.0hex-3-yl-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7-(6-AMINO-3-AZABICYCLO(3.1.0)HEX-3-YL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-(1.ALPHA.,5.ALPHA.,6.ALPHA.)-', '1,8-Naphthyridine-3-carboxylic acid, 7-(6-amino-3-azabicyclo[3.1.0]hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, (1alpha,5alpha,6alpha)-', '7-((1R,5S,6S)-6-AMINO-3-AZABICYCLO(3.1.0)HEX-3-YL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID', '7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-[(1R,5S,6R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'rel-7-((1R,5S,6s)-6-Amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-[(1alpha,5alpha)-6beta-Amino-3-azabicyclo[3.1.0]hexane-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid', 'Trovafloxacin', 'Trovafloxacin', '147059-72-1']	416.109625	1.74064	missing	mcebio	pluskal_mce_1D3_B20_id
QEANLIISUSNNDX-YHPVUIEZSA-N	QEANLIISUSNNDX	CC12CC(c3cocc3)OC13CC(OC3=O)C1C3CC(CC12)OC3=O	C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	Diosbulbin B	['Diosbulbin B', '20086-06-0', '(2R,3aS,6S,6aS,7R,10R,11aR,11bS)-2-(Furan-3-yl)-11b-methyloctahydro-4H-3a,6:7,10-dimethanofuro[2,3-c]oxepino[4,5-e]oxepine-4,8(6H)-dione', 'DiosbulbinB', 'Diosbulbin-B', '(1S,3R,5S,6R,8R,11R,12S,13S)-3-(Furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione', 'MFCD16660673', 'CHEBI:175358', 's9422', 'AKOS030632866', 'CCG-267968', 'AC-34284', 'BS-15889', '(1S,3R,5S,6R,8R,11R,12S,13S)-3-(uran-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione', 'Diosbulbin B', 'Diosbulbin B', '20086-06-0']	344.125988	2.32829	both	mcebio	pluskal_mce_1D3_B20_id
METQSPRSQINEEU-HXCATZOESA-N	METQSPRSQINEEU	CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1	C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	Drospirenone	"['Drospirenone', '67392-87-4', 'Dihydrospirorenone', 'Dehydrospirorenone', 'Drospirenona', '1,2-Dihydrospirorenone', 'DRSP', 'Drospirenonum', 'Drospirenonum [INN-Latin]', 'Drospirenona [INN-Spanish]', 'ZK 30595', 'Slynd', 'CCRIS 6523', 'ZK30595', 'ZK-30595', 'EINECS 266-679-2', 'BRN 4765500', 'DTXSID7046465', 'UNII-N295J34A25', 'CHEBI:50838', 'HSDB 7896', 'N295J34A25', 'NSC-760103', ""(6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-1,3',4',6,6a,7,8,9,10,11,12,13,14,15,15a,16-Hexadecahydro-10,13-dimethylspiro-(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(2H)-dione"", '17-Hydroxy-6beta,7beta:15beta,16beta-dimethylene-3-oxo-17alpha-pregn-4-ene-21-carboxylic acid, gamma-lactone', 'DTXCID5026465', 'YAZ COMPONENT DROSPIRENONE', 'BEYAZ COMPONENT DROSPIRENONE', 'YASMIN COMPONENT DROSPIRENONE', 'Drospirenone [USAN:USP:INN:BAN]', 'DROSPIRENONE COMPONENT OF YAZ', 'ANGELIQ COMPONENT DROSPIRENONE', 'SAFYRAL COMPONENT DROSPIRENONE', 'MFCD00867350', '6-beta,7-beta;15-beta,16-beta-Dimethylene-3-oxo-17-alpha-pregn-4-ene-21,17-carbolactone', 'DROSPIRENONE COMPONENT OF BEYAZ', 'NSC 760103', 'DROSPIRENONE COMPONENT OF YASMIN', 'DROSPIRENONE COMPONENT OF ANGELIQ', 'DROSPIRENONE COMPONENT OF SAFYRAL', 'NEXTSTELLIS COMPONENT DROSPIRENONE', 'Drospirenone [INN]', 'DROSPIRENONE COMPONENT OF NEXTSTELLIS', 'Drospirenonum (INN-Latin)', '1,2-dihydro-spirorenone', 'Drospirenona (INN-Spanish)', '6beta,7beta;15beta,16beta-Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', 'DROSPIRENONE (MART.)', 'DROSPIRENONE [MART.]', ""(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-15,2'-oxolan]-5-ene-5',7-dione"", 'DROSPIRENONE (USP-RS)', 'DROSPIRENONE [USP-RS]', 'DROSPIRENONE (EP MONOGRAPH)', 'DROSPIRENONE [EP MONOGRAPH]', 'Drospirenone (USAN:USP:INN:BAN)', 'DROSPIRENONE (USP MONOGRAPH)', 'DROSPIRENONE [USP MONOGRAPH]', 'CAS-67392-87-4', 'NCGC00164590-01', ""3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa(6,7;15,16)-17alpha-pregn-4-ene-21,17-carbolactone"", ""3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa[6,7;15,16]-17alpha-pregn-4-ene-21,17-carbolactone"", 'SH-470', '6beta,7beta,15beta,16beta-dimethylen-3-oxo-17alpha-pregn-4-en-21,17-carbolacton', 'Drospirenone- Bio-X', 'Slynd (TN)', '1, 2-Dihydrospirorenone', 'DROSPIRENONE [MI]', 'DROSPIRENONE [JAN]', 'DROSPIRENONE [USAN]', 'CHEMBL1509', 'DROSPIRENONE [VANDF]', ""Spiro(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-hexadecahydro-10,13-dimethyl-, (6R-(6alpha,7alpha,8beta,9alpha,10beta,13beta,14alpha,15alpha,16alpha,17beta))-"", 'DROSPIRENONE [WHO-DD]', 'SCHEMBL153316', 'Drospirenone (JAN/USP/INN)', 'GTPL2874', 'Drospirenone, >=98% (HPLC)', 'G03AC10', 'BCPP000250', 'BDBM150275', 'DROSPIRENONE [ORANGE BOOK]', 'BCP27035', 'Drospirenone for peak identification', 'EX-A3153', 'HY-B0111', 'Tox21_112216', 's1377', 'AKOS015895237', 'Tox21_112216_1', 'BCP9000628', 'CCG-268245', 'CS-1863', 'DB01395', '6beta,7beta,15beta,16beta-dimethylene-3-oxo-17alpha-pregn-4-ene-21,17 carbolactone', 'NCGC00164590-02', 'NCGC00164590-04', 'AS-13025', 'BD166530', 'US8987239, A', 'D4209', 'NS00002775', 'D03917', 'AB01274783-01', 'AB01274783_02', 'A846434', 'AR-270/43507886', 'EN300-19767634', 'Q419646', 'SR-01000942231', 'Q-101411', 'SR-01000942231-1', 'BRD-K04394237-001-06-0', 'Drospirenone, European Pharmacopoeia (EP) Reference Standard', 'Drospirenone, United States Pharmacopeia (USP) Reference Standard', '3-Oxo-6beta,7beta:15beta,16beta-dimethano-17alpha-pregn-4-ene-21,17-carbolactone', '6-beta,7-beta:15-beta,16-beta-Dimethylene-3-oxo-17-alpha-pregn-4-ene-21,17-carbolactone', '6beta,7beta,15beta,16beta -Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', 'Drospirenone for peak identification, European Pharmacopoeia (EP) Reference Standard', ""(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione"", ""(2'S,6R,7R,8R,9S,10R,13S,14S,15S,16S)-1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-Hexadecahydro-10,13-dimethyl-spiro"", ""5a,7a-dimethyl-1,1a,3,3',4,4',5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-octaadecahydrospiro(cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-8,5'-furan)-2',3-dione"", '6beta,7beta:15beta,16beta -Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone, Dihydrospirorenone', ""Spiro[8H-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'(5'H)-furan]-3,5'(4H)-dione, 1,1a,3',4',5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-hexadecahydro-5a,7a-dimethyl-, (1aR,5aR,5bS,7aS,8S,8aS,9a R,9bS,9cR,9dR)-"", 'ZK 3059', 'Drospirenone', 'Drospirenone', '67392-87-4']"	366.219495	4.305900000000004	missing	mcebio	pluskal_mce_1D3_B20_id
PSGAAPLEWMOORI-PEINSRQWSA-N	PSGAAPLEWMOORI	CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	Medroxyprogesterone acetate	['Medroxyprogesterone acetate', 'Medroxyprogesterone 17-acetate', '71-58-9', 'Provera', 'Metigestrona', 'Depo-Provera', 'Farlutin', 'Gestapuran', 'Perlutex', 'Veramix', 'Methylacetoxyprogesterone', 'Amen', 'Medroxyacetate progesterone', 'Clinovir', 'Depcorlutin', 'Deporone', 'Lutopolar', 'Nadigest', 'Prodasone', 'Progestalfa', 'Progevera', 'Proverone', 'Repromix', 'Sirprogen', 'Supprestral', 'Nidaxin', 'Oragest', 'Depo-Promone', 'Promone-E', 'NSC-26386', 'Depot-medroxyprogesterone acetate', '6-alpha-Methyl-17-alpha-acetoxyprogesterone', 'Cycrin', 'Medroxyprogesteroneacetate', 'Depo-Subq Provera 104', '6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate', '17alpha-Hydroxy-6alpha-methylprogesterone acetate', '6alpha-Methyl-17alpha-hydroxyprogesterone acetate', '6alpha-Methyl-4-pregnene-3,20-dion-17alpha-ol acetate', 'Depot medroxyprogesterone acetate', 'DP150', 'Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, (6alpha)-', '17-Acetoxy-6alpha-methylprogesterone', 'Aragest', 'Ralovera', '6alpha-Methyl-17-acetoxy progesterone', 'Hysron', 'Provera dosepak', 'Depo-clinovir', 'Depo-Ralovera', 'NSC-21171', 'U 8839', 'C2QI4IOI2G', 'Medroxyprogesterone (acetate)', 'MLS000069442', 'MLS001148217', '(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione', '(6alpha)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate', '17-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione acetate', 'CHEBI:6716', 'DTXSID0025527', 'ONCO-Provera', 'Medroxyprogesterone acetate (Standard)', 'Medrosterona', 'Clinofem', 'Cykrina', 'Depocon', 'Indivina', 'Mepastat', 'Meprate', 'Repromap', 'SMR000059125', 'Sumiferm', 'Suprestral', 'TV-46046', 'Veraplex', 'Dugen', 'Depo-progestin', 'Depo-Prodasone', 'Depo-Progevera', 'Perlutex Leo', 'Depo-Map', 'Aragest 5', 'Med-Pro', 'MPA-beta', 'MPA Hexal', 'MPA-Noury', 'MAP (steroid)', '17alpha-Acetoxy-6alpha-methylprogesterone', 'Depomedroxyprogesterone acetate', 'DTXCID905527', 'MPA GYM', 'Depo-Medroxyprogesterone acetate', 'Depo-subq provera', 'CAS-71-58-9', 'Medroxy Progesterone 17-Acetate', 'CCRIS 371', '17.alpha.-Acetoxy-6.alpha.-methylprogesterone', 'Medroxyprogesterone acetate [JAN]', 'EINECS 200-757-9', 'UNII-C2QI4IOI2G', '6alpha-Methyl-17-acetoxyprogesterone', 'NSC 21171', 'Depo-Provera Contraceptive', '17-Acetoxy-6-alpha-methylprogesterone', '(6.alpha.-Pregn-4-ene-3, 17-(acetyloxy)-6-methyl-', '17.alpha.-Hydroxy-6-.alpha.-methylprogesterone acetate', 'Pregn-4-ene-3, 17-hydroxy-6.alpha.-methyl-, acetate', '6-alpha-Methyl-17-acetoxy progesterone', 'BRN 2066112', 'Pregn-4-ene-3, 17-(acetyloxy)-6-methyl-, (6.alpha.)-', 'Medroxyprogesterone 17 Acetate', 'AI3-60127', 'Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, (6.alpha.)-', '17-Acetoxy-6.alpha.-methylprogesterone', '6.alpha.-Methyl-17-acetoxyprogesterone', 'NCGC00094713-01', '17alpha-Hydroxy-6-alpha-methylprogesterone acetate', 'Progesterone, 17-hydroxy-6alpha-methyl-, acetate', '17-alpha-Hydroxy-6-alpha-methylprogesterone acetate', 'Provera (TN)', 'Depo-provera (TN)', '6alpha-Methyl-17alpha-acetoxypregn-4-ene-3,20-dione', 'Medroxyprogesterone acetate [USP:JAN]', '17-alpha-Acetoxy-6-alpha-methylpregn-4-ene-3,20-dione', '17alpha-Acetoxy-6-alpha-methylpregn-4-ene-3,20-dione', '6-alpha-Methyl-17-alpha-acetoxypregn-4-ene-3,20-dione', 'Progesterone, 17-alpha-hydroxy-6-alpha-methyl-, acetate', 'Medroxyprogesterone acetate [Progestins]', '6-alpha-Methyl-4-pregnene-3,20-dion-17-alpha-ol acetate', '6.alpha.-Methyl-17.alpha.-acetoxyprogesterone', '(6-alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione', '17alpha-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione acetate', '6alpha-Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-', 'CPD000653524', '17-alpha-Hydroxy-6-alpha-methylpregn-4-ene-3,20-dione acetate', 'Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, (6a)-', 'Medroxyprogesteroni acetas', 'Opera_ID_1110', 'medroxyprogesterone-acetate', '17.alpha.-Hydroxy-6.alpha.-methylprogesterone acetate', '6.alpha.-Methyl-17.alpha.-hydroxyprogesterone acetate', 'Medroxiprogesterone Acetate', 'CHEMBL717', 'SCHEMBL4276', '6.alpha.-Methyl-17.alpha.-acetoxypregn-4-ene-3,20-dione', '17.alpha.-Acetoxy-6-.alpha.-methylpregn-4-ene-3,20-dione', '4-08-00-02212 (Beilstein Handbook Reference)', '6.alpha.-Methyl-4-pregnene-3,20-dion-17.alpha.-ol acetate', 'MLS002207115', '17.alpha.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione acetate', 'Depo-subq provera 104 (TN)', 'HY-B0469R', 'PSGAAPLEWMOORI-PEINSRQWSA-N', 'HMS2233O07', 'HMS2235E05', 'HMS3259O14', 'HMS3884B10', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6alpha-methyl-, acetate', '(6-alpha)-Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-', '(6S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6,10,13-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'CBP-1011', 'HY-B0469', 'NSC21171', 'NSC26386', 'Tox21_111319', 'Tox21_200141', 'BDBM50067678', 's2567', 'AKOS015894870', 'Tox21_111319_1', 'AC-2174', 'CCG-264965', 'DB00603', 'NC00574', 'Medroxyprogesterone acetate (JP17/USP)', 'MRF-0000023', 'NCGC00022037-03', 'NCGC00022037-04', 'NCGC00022037-05', 'NCGC00022037-07', 'NCGC00257695-01', 'NCGC00263480-01', 'AS-13981', 'MEDROXYPROGESTERONE ACETATE [IARC]', 'SMR000653524', 'MEDROXYPROGESTERONE ACETATE [MART.]', 'MEDROXYPROGESTERONE ACETATE [VANDF]', 'MEDROXYPROGESTERONE 17-ACETATE [MI]', 'MEDROXYPROGESTERONE ACETATE [USP-RS]', 'MEDROXYPROGESTERONE ACETATE [WHO-DD]', 'MEDROXYPROGESTERONE ACETATE [WHO-IP]', 'CS-0694837', 'NS00006415', 'C08150', 'C76275', 'D00951', 'AB00384270-14', 'AB00384270_15', 'EN300-7480751', 'Medroxyprogesterone 17-acetate, >=97% (HPLC)', 'MEDROXYPROGESTERONE ACETATE [ORANGE BOOK]', 'MEDROXYPROGESTERONI ACETAS [WHO-IP LATIN]', 'MEDROXYPROGESTERONE ACETATE [EP MONOGRAPH]', 'MEDROXYPROGESTERONE ACETATE [USP MONOGRAPH]', 'MEGESTROL ACETATE IMPURITY A [EP IMPURITY]', 'LUNELLE COMPONENT MEDROXYPROGESTERONE ACETATE', 'PREMPRO COMPONENT MEDROXYPROGESTERONE ACETATE', 'Q2823834', '(6?)-6-Methyl-3,20-dioxopregn-4-en-17-yl acetate', '6.alpha.-Pregn-4-ene-3, 17-(acetyloxy)-6-methyl-', 'MEDROXYPROGESTERONE ACETATE COMPONENT OF LUNELLE', 'MEDROXYPROGESTERONE ACETATE COMPONENT OF PREMPRO', 'PREMPHASE COMPONENT MEDROXYPROGESTERONE ACETATE', 'MEDROXYPROGESTERONE ACETATE COMPONENT OF PREMPHASE', 'Medroxyprogesterone-17-acetate 100 microg/mL in Acetonitrile', 'Medroxyprogesterone 17-acetate, VETRANAL(TM), analytical standard', 'Medroxyprogesterone acetate, European Pharmacopoeia (EP) Reference Standard', 'Medroxyprogesterone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Medroxyprogesterone acetate, United States Pharmacopeia (USP) Reference Standard', '(1R,3aS,3bR,5S,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', 'Medroxyprogesterone acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Medroxyprogesterone acetate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Medroxyprogesterone acetate, for performance test, European Pharmacopoeia (EP) Reference Standard', 'MAP', '[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate', '6alpha-Methyl-17alpha-acetoxyprogesterone', 'Medroxyprogesterone-17-acetate', 'Medroxyprogesterone 17-acetate; Farlutin', 'Medroxyprogesterone acetate', 'Medroxyprogesterone acetate', '71-58-9']	386.24571	4.655200000000004	missing	mcebio	pluskal_mce_1D3_B21_id
JQIYNMYZKRGDFK-RUFWAXPRSA-N	JQIYNMYZKRGDFK	CCC(=O)Oc1cc2c(cc1)C1CCC3(C)C(OC(=O)CC)CCC3C1CC2	CCC(=O)Oc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@@H](OC(=O)CC)CC[C@H]3[C@@H]1CC2	estradiol dipropionate	"['estradiol dipropionate', '113-38-2', 'Diprostron', 'Diovocylin', 'Agofollin', 'Progynon-DP', 'Dimenformon dipropionate', 'Diovocyclin', 'Estroici', 'Estronex', 'Nacyclyl', 'Follicyclin P', 'Ovocyclin dipropionate', 'Ovocyclin-P', 'Oestradiol dipropionate', 'Endofollicolina D.P.', 'Estradiol 3,17-dipropionate', 'Oestradiol-3,17-dipropionate', '3,17beta-Estradiol dipropionate', ""Dipropionate D'oestradiol"", 'Estradiol dipropionate [JAN]', 'Estra-1,3,5(10)-triene-3,17-diol(17b)-, 3,17-dipropanoate', 'NIG5418BXB', '1,3,5(10)-Estratriene-3,17beta-diol dipropionate', 'Akrofolline', 'DTXSID8023000', '(17beta)-Estra-1,3,5(10)-triene-3,17-diol, dipropanoate', 'beta-Estradiol dipropionate', 'CHEBI:31560', 'Oestradiol Streuli', 'Agofollin [inj.]', 'Estradiol dipropionate (JAN)', 'Oestradioli propionas', '3,17-dipropionyl-estra-1,3,5(10)-triene-3,17beta-diol', '(17beta)-estra-1(10),2,4-triene-3,17-diyl dipropanoate', 'CCRIS 282', '17-beta-Estradiol dipropionate', '17-beta-Oestradiol dipropionate', '3,17-beta-Oestradiol dipropionate', ""Dipropionate d'oestradiol [French]"", 'EINECS 204-026-5', 'UNII-NIG5418BXB', 'BRN 3223915', 'Ovahormon depot', 'Estradiol dipropionate [JAN:NF]', 'NCGC00159328-02', '17-Beta-Estradiol-3,17-Dipropionate', 'Estra-1,3,5(10)-triene-3,17-diol (17-beta)-dipropionate', '17-|A-ESTRADIOL 3,17-DIPROPIONATE', '.beta.-Estradiol dipropionate', '4-06-00-06613 (Beilstein Handbook Reference)', 'SCHEMBL348106', '.beta.-Oestradiol dipropionate', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, dipropanoate', 'DTXCID303000', '?-Estradiol 3,17-dipropionate', 'CHEMBL1697791', '17-.beta.-Estradiol dipropionate', '17-.beta.-Oestradiol dipropionate', 'ESTRADIOL DIPROPIONATE [MI]', 'HY-B2245', 'Tox21_113111', '.beta.-Estradiol 3,17-dipropionate', '17beta-Estradiol 3,17-Dipropionate', '3,17-.beta.-Estradiol dipropionate', 'LMST02010040', 'MFCD00051146', 's5872', '3,17-.beta.-Oestradiol dipropionate', 'AKOS025311445', 'ESTRADIOL DIPROPIONATE [MART.]', 'ESTRADIOL DIPROPIONATE [WHO-DD]', '17.beta.-Estradiol 3,17-dipropionate', '[(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate', 'AS-12946', 'CAS-113-38-2', 'CS-0030371', 'E1344', 'NS00023682', 'D01617', 'T71607', 'A921748', 'SR-01000884017', 'Q5401761', 'SR-01000884017-1', '1,3,5(10)-Estratriene-3,17.beta.-diol dipropionate', '(17beta)Estra-1,3,5(10)triene-3,17-diol dipropanoate', '17-(Propionyloxy)estra-1(10),2,4-trien-3-yl propionate #', '3,17beta-Dihydroxy-1,3,5(10)-estratriene 3,17-dipropionate', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.), dipropionate', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-dipropanoate', '(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 3,17-dipropionate', 'beta-Estradiol 3,17-dipropionate, VETRANAL(TM), analytical standard', '(8R,9S,13S,14S,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diyl dipropionate', 'Estradiol diproppionate', '17--ESTRADIOL 3,17-DIPROPIONATE', '17-BETA-ESTRADIOL 3,17-DIPROPIONATE', 'estradiol dipropionate', 'Estradiol dipropionate', '113-38-2']"	384.23006	4.608070000000004	missing	mcebio	pluskal_mce_1D3_B21_id
UWHZIFQPPBDJPM-BQYQJAHWSA-N	UWHZIFQPPBDJPM	CCCCCCC=CCCCCCCCCCC(=O)O	CCCCCC/C=C/CCCCCCCCCC(=O)O	trans-Vaccenic acid	['trans-Vaccenic acid', '693-72-1', 'trans-11-Octadecenoic acid', 'octadec-11-enoic acid', 'VACCENIC ACID', '11-Octadecenoic acid', '(E)-Octadec-11-enoic acid', '11-trans-Octadecenoic acid', '143-25-9', '11E-octadecenoic acid', '11-Octadecenoic acid, (11E)-', 'trans-octadec-11-enoic acid', '11-Octadecenoic acid, (E)-', '(11E)-octadec-11-enoic acid', 'GQ72OGU4EV', 'vaccenate', 'MFCD00002734', '11-octadecenoate', 'trans-11-octadecenoate', 'TRANS-11-OCTADECENOICACID', '(E)-11-octadecenoic acid', 'C18:1n-7', '11-aOctadecenoic acid', 'trans-11-Octadecensaeure', 'Octadec-11-enoicacid', '(11Z)-Octadecenoate', 'UNII-GQ72OGU4EV', '11Z-octadecenoate', 'EINECS 211-758-9', 'cis-Vaccenoyl alcohol', 'Octadec-11-ensaeure', '11(E)-vaccenic acid', '11-Octadecenoyl alcohol', 'AI3-36458', '(11E)-Octadecenoic acid', '(11Z)-Octadecenoic acid', 'C18:1 trans-11', 'Delta(11)-Octadecensaeure', '18:1 trans-11', 'octadec-11(E)-enoic acid', 'VACCENIC ACID [MI]', 'SCHEMBL38907', 'SCHEMBL38908', '11-Octadecen-1-ol, (Z)-', 'VACCENIC ACID [WHO-DD]', 'CHEBI:28727', 'CHEBI:36023', 'DTXSID301009341', 'LMFA01030077', 'AKOS015892938', 'NCGC00484954-01', 'AS-57528', 'C18:1 (n-7)', 'HY-113427', '18:1E(N-7)', 'CS-0059470', 'NS00041923', 'trans-Vaccenic acid, >=99% (capillary GC)', '18:1 (n-7)', 'C08367', 'F82236', 'A866854', 'Q419047', 'C18:1 (11)', 'F1779992-4E48-4116-9E7B-004DEF567B15', 'TVA', 'trans-Vaccenic acid', 'trans-Vaccenic acid', '693-72-1']	282.25588	6.108500000000007	missing	mcebio	pluskal_mce_1D3_B21_id
SWODDJWJUGOAQB-NHCYSSNCSA-N	SWODDJWJUGOAQB	[N-]=[N+]=NCCCNC(=O)CCCCC1SCC2NC(=O)NC21	[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	N-(3-Azidopropyl)biotinamide	['N-(3-Azidopropyl)biotinamide', '908007-17-0', '5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-azidopropyl)pentanamide', '5-[(3AS,4S,6AR)-2-OXO-HEXAHYDROTHIENO[3,4-D]IMIDAZOL-4-YL]-N-(3-AZIDOPROPYL)PENTANAMIDE', 'CHEMBL3753743', 'SCHEMBL13997738', 'DTXSID301343599', 'MFCD20134144', 'AKOS037645266', 'AS-59489', 'N-(3-Azidopropyl)biotinamide (2mg x 5)', 'HY-129832', 'CS-0108024', 'D88525', 'A1-09477', '5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(3-azidopropyl)pentanamide', '(3abeta,6abeta)-N-(3-Azidopropyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-4alpha-pentanamide', 'Biotin-azide', 'N-(3-Azidopropyl)biotinamide', 'Biotin-azide', '908007-17-0']	326.152495	1.5287999999999995	both	mcebio	pluskal_mce_1D3_B21_id
JAFLWTUYSKADJS-UHFFFAOYSA-N	JAFLWTUYSKADJS	O=c1c2ccccc2n(CC2CC2)c(=O)n1O	O=c1c2ccccc2n(CC2CC2)c(=O)n1O	1995893-58-7	['1995893-58-7', 'FEN1-IN-4', 'FEN1 Inhibitor C2', '1-(cyclopropylmethyl)-3-hydroxyquinazoline-2,4(1H,3H)-dione', '1-(cyclopropylmethyl)-3-hydroxyquinazoline-2,4-dione', 'FEN1-IN-4?', 'EX-A4634', 'AKOS032954057', 'BS-16440', 'HY-136485', 'CS-0129781', 'S3397', 'D84104', '1995893-58-7', 'FEN1-IN-4', '1995893-58-7']	232.084792	2.1818600000000004	missing	mcebio	pluskal_mce_1D3_B21_id
HUCXKZBETONXFO-NJFMWZAGSA-N	HUCXKZBETONXFO	CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	teprenone	['teprenone', 'Geranylgeranylacetone', 'Tetraprenylacetone', 'Selbex', '6809-52-5', '3796-63-2', 'Teprenona', 'Teprenonum', 'Teprenonum [INN-Latin]', 'Teprenona [INN-Spanish]', 'UNII-S8S8451A4O', '(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one', '(5E,9E,13E)-Teprenone', '(5Z,9Z,13E)-Geranylgeranylacetone', '57B67OXM8F', '6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one', '(5Z,9Z,13Z)-Geranylgeranylacetone', '5,9,13,17-Nonadecatetraen-2-one, 6,10,14,18-tetramethyl-, (E,E,E)-', 'Geranylgeranyl acetone', '3879-24-1', '(5E,9E,13E)-6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetren-2-one', 'Teprenone [INN:JAN]', 'DTXSID6048620', 'CHEBI:31649', 'UNII-57B67OXM8F', 'Selbelle', '5,9,13,17-NONADECATETRAEN-2-ONE, 6,10,14,18-TETRAMETHYL-', 'NCGC00182034-01', 'CHEMBL79686', 'SCHEMBL157509', 'SCHEMBL157511', '(9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one', 'DTXCID9028546', 'HUCXKZBETONXFO-NJFMWZAGSA-N', 'DTXSID901166719', 'S8S8451A4O', 'Ea-0671', 'BCP11723', 'HY-B0779', 'Tox21_112960', 's5006', 'AKOS015894922', '(E,E,E)-GERANYLGERANYL ACETONE', 'CCG-267813', 'CS-3560', 'CAS-6809-52-5', 'E-671', 'SR-01000944917', 'Q-201789', 'Q7701388', 'SR-01000944917-1', '(5E,9E,13E)-6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetraen-2-one', '5,9,13,17-NONADECATETRAEN-2-ONE, 6,10,14,18-TETRAMETHYL-, (5E,9E,13E)-', 'E-0671', 'MFCD00869547', 'teprenone', 'Teprenone', '6809-52-5']	330.292266	7.501300000000008	missing	mcebio	pluskal_mce_1D3_B21_id
GOHPTLYPQCTZSE-UHFFFAOYSA-N	GOHPTLYPQCTZSE	CC(C)(CC(=O)O)C(=O)O	CC(C)(CC(=O)O)C(=O)O	2,2-DIMETHYLSUCCINIC ACID	['2,2-DIMETHYLSUCCINIC ACID', '597-43-3', '2,2-Dimethylbutanedioic acid', 'Butanedioic acid, 2,2-dimethyl-', 'Succinic acid, 2,2-dimethyl-', '2,2-dimethyl-succinic acid', '2,2-dimethyl-butanedioic acid', 'MFCD00004196', 'MX6TVR2107', 'DTXSID6021581', 'CHEBI:86537', '2,2-Dimethyl-1,4-butanedioic Acid', 'NSC-408419', '2,2-dimethylbutanedioate', '2,2-DimethylsuccinicAcid', 'UNII-MX6TVR2107', 'EINECS 209-899-6', '2,2,-Dimethylsuccinate', '2,2-Dimethyl Succinate', 'AI3-23398', '3,3-dimethylsuccinic acid', '2.2-Dimethylsuccinic acid', 'bmse000730', 'Succinic acid,2-dimethyl-', '3,3-dimethyl succinic acid', 'NCIOpen2_003737', '2,2-Dimethyl Succinic acid', 'SCHEMBL83915', 'Butanedioic acid,2-dimethyl-', 'alpha,alpha-Dimethyl-succinate', 'DTXCID901581', 'CHEMBL3186607', 'GOHPTLYPQCTZSE-UHFFFAOYSA-', '2,2-Dimethylsuccinic acid, 99%', 'alpha,alpha-Dimethyl-succinic acid', 'BCP21929', 'Tox21_200524', 'LMFA01170080', 'NSC408419', 'AKOS006223264', 'CS-W016357', 'HY-W015641', 'NSC 408419', '.alpha.,.alpha.-Dimethyl-succinic acid', 'NCGC00248673-01', 'NCGC00258078-01', 'AS-11768', 'CAS-597-43-3', 'PD158324', 'SY004631', 'DB-053454', 'A8381', 'AM20100456', 'D2184', 'NS00014655', 'EN300-148152', 'O10560', 'SUCCINIC ACID, .ALPHA.,.ALPHA.-DIMETHYL-', 'W-105303', 'Q27159224', 'Z1205493567', '85FE409E-9BD6-45AA-A2F5-584C873578C0', 'InChI=1/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)', 'FT-0609281', '2,2-DIMETHYLSUCCINIC ACID', '2,2-Dimethylsuccinic acid', '597-43-3']	146.057909	0.5718999999999997	negative	mcebio	pluskal_mce_1D3_B21_id
JMIAZDVHNCCPDM-DAFCLMLCSA-N	JMIAZDVHNCCPDM	COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12	Mitraphylline	"['Mitraphylline', '509-80-8', 'Mitraphilline', 'Mitraphyllin', 'Rubradinine', 'Ajmalicine oxindole B', 'Rubradinin', 'UNII-1H9SRL2456', '1H9SRL2456', 'EINECS 208-106-0', 'Methyl 19alpha-methyl-2-oxoformosanan-16-carboxylate', 'CHEBI:6957', 'DTXSID50198926', 'Methyl (19alpha)-19-methyl-2-oxoformosanan-16-carboxylate', ""SPIRO(3H-INDOLE-3,6'(4'AH)-(1H)PYRANO(3,4-F)INDOLIZINE)-4'-CARBOXYLIC ACID, 1,2,5',5'A,7',8',10',10'A-OCTAHYDRO-1'-METHYL-2-OXO-, METHYL ESTER, (1'S,3R,4'AS,5'AS,10'AR)-"", 'MLS000728610', 'SEC-BUTYLMETHYLSULFIDE', ""methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate"", 'CHEMBL2135897', 'DTXCID10121417', 'Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19.alpha.)-', 'HMS2267P09', 'HY-N6946', 'CCG-36401', 'NSC717700', 'AKOS040760558', 'NSC-717700', 'MS-25901', 'SMR000470795', 'CS-0081397', 'NS00032179', 'C09227', 'E87144', ""MITRAPHYLLINE (CONSTITUENT OF CAT'S CLAW)"", 'Q10859059', ""MITRAPHYLLINE (CONSTITUENT OF CAT'S CLAW) [DSC]"", 'Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19alpha)-', ""(1'S,3R,4a'S,5a'S,10a'R)-methyl 1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate"", 'Mitraphylline', 'Mitraphylline', '509-80-8']"	368.173607	1.6271799999999994	positive	mcebio	pluskal_mce_1D3_B21_id
AFRGWGGHJYMSDU-LVFBPYTJSA-N	AFRGWGGHJYMSDU	C=C1C(OC(=O)c2ccccc2)CC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C	C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C	Euphorbia Factor L2	['Euphorbia Factor L2', '[(1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate', '218916-51-9', 'CHEMBL4871186', 'HY-N5001', 'CS-0032056', 'E80568', '((1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo(10.3.0.05,7)pentadec-3-enyl) benzoate', '(2S*,3S*,4R*,5R*,7R*,9S*,11S*,15R*)-5,15-diacetoxy-14- oxolathyra-6(17),12(E)-diene-3,7-diyl dibenzoate', 'Euphorbia Factor L2', 'Euphorbia Factor L2', '218916-51-9']	642.282883	5.965280000000007	positive	mcebio	pluskal_mce_1D3_B21_id
VSWBSWWIRNCQIJ-GJZGRUSLSA-N	VSWBSWWIRNCQIJ	CN1CC2c3ccccc3Oc3c(cc(Cl)cc3)C2C1	CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1	Asenapine	['Asenapine', '65576-45-6', '(R,R)-asenapine', 'Asenapine free base', 'DTXSID8049048', '65576-45-6 (free)', 'NCGC00188689-01', '(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene', 'CHEBI:71246', '(3aR*,12bR*)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole', '65576-39-8', 'CAS-65576-45-6', 'DTXCID3028974', 'SCHEMBL114123', 'CHEBI:71256', 'VSWBSWWIRNCQIJ-GJZGRUSLSA-N', 'BCP02098', 'EX-A4130', 'Tox21_113596', 'BDBM50428890', 'BDBM50445613', 'Tox21_113596_1', 'CS-0860', 'NCGC00263540-01', 'NCGC00263540-04', 'AC-31051', 'HY-10121', 'MS-24071', 'Q50824517', '(2R,6R)-17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0?,?.0?,??]octadeca-1(14),7,9,11,15,17-hexaene', '5-Chloro-2,3,3aalpha,12bbeta-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', 'Org 5222', 'Asenapine', 'Asenapine', '65576-45-6']	285.092042	3.224260000000002	positive	mcebio	pluskal_mce_1D3_B21_id
WGOUYULOZZRTFS-UHFFFAOYSA-N	WGOUYULOZZRTFS	COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1	COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1	5-Methyl-7-methoxyisoflavone	['5-Methyl-7-methoxyisoflavone', '82517-12-2', '7-Methoxy-5-methyl-3-phenyl-4H-chromen-4-one', '7-methoxy-5-methyl-3-phenylchromen-4-one', 'NHW23TRU3M', '4H-1-Benzopyran-4-one, 7-methoxy-5-methyl-3-phenyl-', '5-methyl-7-methoxy-isoflavone', '7-METHOXY-5-METHYLISOFLAVONE', 'UNII-NHW23TRU3M', '5-Methyl 7-methoxyisoflavone', 'SCHEMBL1227819', 'CHEMBL1269598', '5-Methyl-7-Methoxy -Isoflavone', 'WGOUYULOZZRTFS-UHFFFAOYSA-N', 'DTXSID201002754', 'AMY15296', 'HY-N1993', 'MFCD03093036', 'AKOS015918394', 'CCG-267106', 'AC-12239', 'AC-34340', 'AS-66221', 'CS-0018314', 'M3190', 'S9139', 'F17690', 'A840364', 'Q1176343', '5-Methyl-7-Methoxy Isoflavone', 'FT-0620640', '5-Methyl-7-methoxyisoflavone', '5-Methyl-7-methoxyisoflavone', '82517-12-2']	266.094294	3.351350000000002	positive	mcebio	pluskal_mce_1D3_B22_id
LMGXQBQAUALFTB-UHFFFAOYSA-N	LMGXQBQAUALFTB	NC(=O)c1ccc(-c2c3nc(NCc4cnccc4)ccn3nc2)cc1	NC(=O)c1ccc(-c2c3nc(NCc4cnccc4)ccn3nc2)cc1	2414909-94-5	['2414909-94-5', 'RET V804M-IN-1', '4-(5-((Pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-3-yl)benzamide', 'LUN09945', '4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide', 'CHEMBL4570029', '4-{5-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}benzamide', 'EX-A4584', 'BDBM50511673', 'LUN09945?', 'MFCD32693930', 'AKOS040759410', 'MS-25282', 'DB-137502', 'HY-136534', 'CS-0130168', 'D81667', 'H72', 'RETV804M kinase inhibitor', 'RET V804M-IN-1(LUN09945)', '2414909-94-5', 'RET V804M-IN-1', '2414909-94-5']	344.138559	1.4180399999999995	both	mcebio	pluskal_mce_1D3_B22_id
KKRRTZFDLYCBDK-UHFFFAOYSA-N	KKRRTZFDLYCBDK	COc1ncc(CN2CCC(c3cc4c(cc3)nc(C(=O)N3CCN(Cc5ccc(C(F)(F)F)cc5)CC3)[nH]4)CC2)cc1	COc1ncc(CN2CCC(c3cc4c(cc3)nc(C(=O)N3CCN(Cc5ccc(C(F)(F)F)cc5)CC3)[nH]4)CC2)cc1	(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone	['(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone', '1640294-29-6', 'CHEMBL3968294', 'SCHEMBL17092698', 'KKRRTZFDLYCBDK-UHFFFAOYSA-N', 'BDBM244219', 'US9428501, 1', '[6-[1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone', '1640294-30-9', 'ASP4132', '(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone bis(4-methylbenzenesulfonate)', '[6-[1-[(6-Methoxypyridin-3-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;4-methylbenzenesulfonic acid', 'CHEMBL4643520', 'EX-A4929', 'MFCD32693927', 's8953', 'MS-31747', 'HY-136447', 'CS-0129453', 'D81594', '(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone', 'ASP4132', '1640294-30-9']	592.277359	4.158520000000003	positive	mcebio	pluskal_mce_1D3_B22_id
LNENLABLFGGAFF-BHIFYINESA-N	LNENLABLFGGAFF	O=C(O)C1CCCCC1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O	O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	1432500-66-7	['1432500-66-7', 'ML334', 'ML 334', 'CHEMBL2381968', '(1S,2R)-2-[[(1S)-1-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl]cyclohexanecarboxylicacid', '(1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid', '(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid', 'LH601A', '4l7b', 'MLS004683641', 'SCHEMBL14933923', 'CHEBI:125341', 'BDBM50109398', 'AKOS027470233', 'Keap1-nrf2 interaction probe, ml334', 'NCGC00386934-01', 'MS-28068', 'SMR003455734', 'HY-110258', 'CS-0033123', 'G15869', 'BRD-K98948170-001-02-8', 'BRD-K98948170-001-05-1', 'BRD-K98948170-001-06-9', 'BRD-K98948170-001-07-7', 'BRD-K98948170-001-08-5', 'BRD-K98948170-001-11-9', 'Q27215693', '(1S,2R)-2-((S)-1-((1,3-dioxoisoindolin-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclohexanecarboxylic acid', '(1S,2R)-2-[[(1S)-1-[(1,3-dioxo-2-isoindolyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-oxomethyl]-1-cyclohexanecarboxylic acid', '1VV', '(1S,2R)-2-[[(1S)-1-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl]cyclohexanecarboxylic acid', '1432500-66-7', 'ML334', '1432500-66-7']	446.184172	3.080760000000001	positive	mcebio	pluskal_mce_1D3_B22_id
OVRNDRQMDRJTHS-RTRLPJTCSA-N	OVRNDRQMDRJTHS	CC(=O)NC1C(O)OC(CO)C(O)C1O	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2-Acetamido-2-Deoxy-D-Glucopyranose	['2-Acetamido-2-Deoxy-D-Glucopyranose', '2-Acetamido-2-Deoxy-D-Glucopyranoside', '2-Acetamido-2-Deoxy-D-Glucose', '2-Acetamido-2-Deoxy-Glucopyranose', '2-Acetamido-2-Deoxy-Glucopyranoside', '2-Acetamido-2-Deoxy-Glucose', '2-Deoxy-2-Acetamido-D-Glucopyranose', '2-Deoxy-2-Acetamido-D-Glucopyranoside', '2-Deoxy-2-Acetamido-D-Glucose', '2-Deoxy-2-Acetamido-Glucopyranose', '2-Deoxy-2-Acetamido-Glucopyranoside', '2-Deoxy-2-Acetamido-Glucose', 'D-GlcNAc', 'GlcNAc', 'N-Acetyl-D-Glucosamine', 'N-Acetyl-Glucosamine', 'N-Acetylchitosamine', 'acetylglucosamine', 'CHEBI:506227', 'N-((3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide', 'N-Acetyl-D-glucosamine-Agarose', 'NAcGlc', 'N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide', '72-87-7', 'N-Acetyl Glucosamine', 'SMR000857242', 'N-Acetyl-2-amino-2-deoxy-D-glucose', '2-(Acetylamino)-2-deoxyhexopyranose #', 'Epitope ID:137340', 'MLS001333127', 'MLS001333128', 'SCHEMBL468802', '2-(Acetylamino)-2-deoxyhexose', 'CHEMBL240524', 'N-Acetylglucosamine cyclized form', 'DTXCID30820152', 'DTXSID901045903', 'HMS2230N05', 'N-Acetyl-D-glucosamine, >=99%', '2-acetamido-2-deoxy-d-glu-copyranose', '2-Acetamido-2-deoxy -D-glucopyranose', 'AKOS015914726', 'N-Acetyl-D-glucosamine, >=95% (HPLC)', 'A0092', 'CS-0326546', 'C00140', 'A838328', 'A887912', 'EN300-19632131', 'N-acetyl-D-glucosamine (incomplete stereochemistry)', 'Q27225758', 'N_FULL/O_FULL_01000000000000_GS_1219', 'N-Acetyl-D-glucosamine, suitable for cell culture, BioReagent', 'WURCS=2.0/1,1,0/(a2122h-1x_1-5_2*NCC/3=O)/1/', 'N-Acetylglucosamine, United States Pharmacopeia (USP) Reference Standard', 'N-((3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-yl)acetamide', 'N-Acetylglucosamine, Pharmaceutical Secondary Standard; Certified Reference Material', '2-Acetamido-2-deoxy-L-glucopyranose', 'n-acetyl-2-amino-2-deoxyglucose', '2-Acetylamino-2-deoxy-D-glucopyranose', 'WURCS=2.0/1,1,0/[a2122h-1x_1-5_2*NCC/3=O]/1/', '7512-17-6', '2-Acetamido-2-Deoxy-D-Glucopyranose', 'N-Acetyl-D-glucosamine', '7512-17-6']	221.089937	-3.077599999999999	negative	mcebio	pluskal_mce_1D3_B22_id
RVXGRCNWGOHSDE-UHFFFAOYSA-N	RVXGRCNWGOHSDE	CC1(CCN2CCCCC2)C(=O)CCc2ccccc21	CC1(CCN2CCCCC2)C(=O)CCc2ccccc21	Nepinalone	['Nepinalone', '22443-11-4', 'Nepinalone [INN]', 'L9806LPR7G', 'Nepinalone (INN)', 'UNII-L9806LPR7G', '1-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydronaphthalen-2-one', 'NEPINALONE [MART.]', 'NEPINALONE [WHO-DD]', 'SCHEMBL1740706', 'CHEMBL2105148', 'DTXSID60865051', 'CHEBI:135121', 'DB13445', 'HY-106873', 'CS-0026802', 'NS00125158', 'D07396', 'Q6687842', '1-methyl-1-(2-piperidin-1-ylethyl)-3, 4-dihydronaphthalen-2-one', '(+-)-3,4-Dihydro-1-methyl-1-(2-piperidinoethyl)-2(1H)-naphthalenone', '(- )-3,4-Dihydro-1-methyl-1-(2-piperidinoethyl)-2(1H)-naphthalenone.', '1-Methyl-1-[2-(piperidin-1-yl)ethyl]-3,4-dihydronaphthalen-2(1H)-one', '(+/-)-3,4-DIHYDRO-1-METHYL-1-(2-PIPERIDINOETHYL)-2(1H)-NAPHTHALENONE', '22443-55-6', 'Nepinalone (hydrochloride)', 'Nepinalone hydrochloride', '68J256455O', '2(1H)-Naphthalenone, 3,4-dihydro-1-methyl-1-(2-(1-piperidinyl)ethyl)-, hydrochloride (1:1)', 'UNII-68J256455O', 'SCHEMBL8769083', 'HY-106873A', 'NEPINALONE HYDROCHLORIDE [WHO-DD]', 'MS-24458', 'CS-0132719', 'Q27264259', '1-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydronaphthalen-2-one;hydrochloride', 'Nepinalone', 'Nepinalone (hydrochloride)', '22443-55-6']	271.193614	3.226180000000002	positive	mcebio	pluskal_mce_1D3_B22_id
OIPILFWXSMYKGL-UHFFFAOYSA-N	OIPILFWXSMYKGL	CC(=O)OCC[N+](C)(C)C	CC(=O)OCC[N+](C)(C)C	acetylcholine	['acetylcholine', 'Choline acetate', 'O-Acetylcholine', '51-84-3', '(2-Acetoxyethyl)trimethylammonium', 'Acetyl choline ion', 'Acetylcholinum', 'Choline acetate (ester)', 'Acetyl choline cation', '2-(Acetyloxy)-N,N,N-trimethylethanaminium', 'Ach', 'Azetylcholin', '2-acetyloxyethyl(trimethyl)azanium', 'ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-', 'Acetylcholine cation', 'CHEBI:15355', 'BRN 1764436', 'COL Acetate', 'UNII-N9YNS0M02X', 'EINECS 200-128-9', 'N9YNS0M02X', '[2-(acetyloxy)ethyl]trimethylazanium', 'CHEMBL667', '(2-Acetoxyethyl)trimetilammonium', 'DTXSID8075334', '4-04-00-01446 (Beilstein Handbook Reference)', '2-acetyloxy-N,N,N-trimethylethanaminium', '2-acetyloxyethyl-trimethylazanium', 'ACETYLCHOLINE (USP IMPURITY)', 'ACETYLCHOLINE [USP IMPURITY]', '[3H]acetylcholine', '14047-05-3', 'NCGC00018123-05', '2rin', '3rqw', '(14C)Acetylcholine', '(14C)-Acetylcholine', 'Spectrum_000022', '2ha4', '2xz5', 'starbld0009701', 'Spectrum2_001258', 'Spectrum3_000286', 'Spectrum4_000136', 'Spectrum5_000762', 'Epitope ID:176773', 'cid_6060', 'SCHEMBL3216', 'ACETYLCHOLINE [VANDF]', 'BSPBio_001792', 'GTPL294', 'KBioGR_000552', 'KBioSS_000382', 'DivK1c_000686', 'SPBio_001196', 'ACETYLCHOLINE [WHO-DD]', 'Acetylcholinium: acetyl-Choline', 'GTPL8593', 'DTXCID6040951', 'BDBM10759', 'KBio1_000686', 'KBio2_000382', 'KBio2_002950', 'KBio2_005518', 'KBio3_001292', 'NINDS_000686', 'OIPILFWXSMYKGL-UHFFFAOYSA-N', 'HMS2089A14', 'NSC800293', 'AKOS040734806', 'DB03128', 'NSC-800293', 'IDI1_000686', '2-acetoxyethyl(trimethyl)ammonium;bromide', 'NCGC00018123-01', 'NCGC00018123-02', 'NCGC00018123-03', 'NCGC00018123-04', 'NCGC00021161-03', 'NCGC00021161-04', 'NCGC00163215-01', '2-Acetoxy-N,N,N-trimethylethan-1-aminium', 'SBI-0051271.P003', '2-acetoxyethyl(trimethyl)ammonium;perchlorate', 'CS-0453239', 'FT-0689161', 'NS00002053', 'ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl', 'C01996', 'AB00053790-25', 'AB00053790_26', 'AB00053790_27', 'L000783', 'Q180623', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl- (9CI)', '2-(Acetyloxy)-N,N,N-trimethylethanaminium labeled with carbon-14', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, labeled with carbon-14', 'InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+', '2260-50-6', 'Acetylcholine (iodide)', 'Acetylcholine iodide', 'Acetylcolina', 'Choline acetate (ester), iodide', 'Acetylholine iodide', 'ACh (iodide)', '2-Acetyloxyethyl(trimethyl)azanium;iodide', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, iodide', '7ZCP12S7HQ', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, iodide (1:1)', '2-acetoxy-n,n,n-trimethylethanaminium iodide', '[2-(acetyloxy)ethyl]trimethylazanium iodide', 'Acetylcolina [Italian]', 'Choline, iodide, acetate (ester)', 'EINECS 218-862-3', 'UNII-7ZCP12S7HQ', '(2-Acetoxyethyl)trimethylammonium iodide', 'AI3-51677', '2-(Acetyloxy)-N,N,N-trimethylethanamium iodide', 'MFCD00011815', '2-acetyloxyethyl(trimethyl)azanium,iodide', 'ACETYLCHOLINEIODIDE', 'Choline, acetyl-, iodide', 'CHEMBL60457', 'Ethanamium, 2-(acetyloxy)-N,N,N-trimethyl-, iodide', 'SCHEMBL1157050', 'DTXSID10883821', 'HMS3885B20', 'AKOS015903463', 'CCG-267188', '2-Acetoxyethyl(trimethyl)ammonium iodide', 'AC-32576', 'AS-57315', 'HY-101086', 'A0085', 'CS-0020798', 'FT-0621825', 'S4718', 'A-1050', 'A16390', 'C74167', '2-(DIMETHYLAMINO)ETHYL ACETATE METHIODIDE', 'EN300-1265349', 'A878495', 'Q27269074', 'F0001-0797', '(2-Hydroxyethyl)-trimethylammonium iodide acetate; (2-acetoxyethyl)trimethylammonium iodide;Acetylcholine Iodide', 'acetylcholine', 'Acetylcholine (iodide)', '2260-50-6']	146.117555	0.2557	positive	mcebio	pluskal_mce_1D3_B22_id
NENPYTRHICXVCS-YNEHKIRRSA-N	NENPYTRHICXVCS	CCC(CC)OC1C=C(C(=O)O)CC(N)C1NC(C)=O	CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O	Oseltamivir acid	['Oseltamivir acid', '187227-45-8', 'Oseltamivir carboxylate', 'GS 4071', 'GS4071', 'Oseltamivir free acid', 'Ro 64-0802', 'Oseltamivir acid, (-)-', 'UNII-K6106LV5Q8', 'GS-4071', 'Ro-64-0802', 'CHEBI:73139', 'Oseltamivir-carboxylate', 'CHEMBL674', '(3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R,4R,5S)-', 'RO-640802', 'DTXSID50171996', 'K6106LV5Q8', '(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid', '204255-09-4 (HCl)', '(3r,4r,5s)-4-(Acetylamino)-5-Amino-3-(Pentan-3-Yloxy)cyclohex-1-Ene-1-Carboxylic Acid', '(3R,4R,5S)-4-ACETAMIDO-5-AMINO-3-(1-ETHYLPROPOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID', '(3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylic acid', '(3r,4r,5s)-4-acetylamino-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid', '(3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R-(3alpha,4beta,5alpha))-', 'G39', 'Oseltamivir Carboxylic Acid', 'Oseltamiviracid', 'Oseltamivir (acid)', 'GS 4071;Ro 64-0802;Oseltamivir carboxylate', 'SCHEMBL182903', 'BDBM4994', 'DTXCID6094487', 'AKOS027325283', 'CS-0553', 'DB02600', 'HY-13318', 'NS00000302', 'C90284', 'EN300-150145', 'A907638', 'OSELTAMIVIR PHOSPHATE IMPURITY C [EP IMPURITY]', 'Q27140336', 'OSELTAMIVIR PHOSPHATE IMPURITY, OSELTAMIVIR ACID- [USP IMPURITY]', '(3R,4R,5S)-4-(Acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexence-1-carboxylic Acid', '(3R,4R,5S)-4-Acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohex-ene-1-carboxylic acid', '(3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid', '(3r,4r,5s)-4-acetylamino-5-amino-3(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid', '(3R,4R,5S)-4-(ACETYLAMINO)-5-AMINO-3-(1-ETHYLPROPOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID', 'GS 4071; Ro 64-0802; Oseltamivir carboxylate', 'Oseltamivir acid', 'Oseltamivir acid', '187227-45-8']	284.173607	0.8069000000000008	both	mcebio	pluskal_mce_1D3_B22_id
PJNSMUBMSNAEEN-AWEZNQCLSA-N	PJNSMUBMSNAEEN	CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1	CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1	Noopept	['Noopept', '157115-85-0', 'Omberacetam', 'GVS-111', '(S)-Ethyl 2-(1-(2-phenylacetyl)pyrrolidine-2-carboxamido)acetate', 'n-phenylacetyl-l-prolylglycine ethyl ester', 'Glycine, 1-(phenylacetyl)-L-prolyl-, ethyl ester', 'ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate', '4QBJ98683M', 'N-(1-(Phenylacetyl)-L-prolyl)glycine ethyl ester', 'Glycine, 1-(2-phenylacetyl)-L-prolyl-, ethyl ester', 'ethyl (2-phenylacetyl)-L-prolylglycinate', 'ethyl 1-(phenylacetyl)-L-prolylglycinate', 'GVS 111', 'N-[1-(Phenylacetyl)-L-prolyl]glycine Ethyl Ester', 'ethyl phenylacetyl-Pro-Gly', 'UNII-4QBJ98683M', 'Glycine, N-(1-(phenylacetyl)-L-prolyl)-, ethyl ester', 'Omberacetam [WHO-DD]', 'OMBERACETAM [INN]', 'SCHEMBL194807', 'Noopept, >=98% (HPLC)', 'CHEMBL4303687', 'ethyl 2-{[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]formamido}acetate', 'DTXSID80166214', 'DVD-111', 'SGS-111', 'AKOS016012268', 'AM84514', 'CS-1575', 'NCGC00378939-05', 'AS-10555', 'HY-17456', 'J759.455K', 'N1120', 'NS00017406', 'Ethyl N-[1-(Phenylacetyl)-L-prolyl]glycinate', '1-(2-phenylacetyl)-l-prolylglycine ethyl ester', 'C72975', 'Q7049784', 'GVS-111; SGS-111', 'Noopept', 'Omberacetam', '157115-85-0']	318.157957	0.8446900000000004	positive	mcebio	pluskal_mce_1D3_B22_id
AWJAAKKEYXUCFY-UHFFFAOYSA-N	AWJAAKKEYXUCFY	CCOc1nc2c(cc1)cc(-c1nn(CC3CCN(C)CC3)c3ncnc(N)c13)cc2	CCOc1nc2c(cc1)cc(-c1nn(CC3CCN(C)CC3)c3ncnc(N)c13)cc2	BKI-1369	['BKI-1369', '1951431-22-3', 'CHEMBL4576165', '3-(2-ethoxyquinolin-6-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine', 'NSC-787228', 'SCHEMBL17975778', 'BDBM416549', 'US10307425, Example 15', 'US10632122, Example 15', 'NSC787228', 'AKOS040732610', 'MS-27289', 'HY-121495', 'CS-0082202', 'G16884', 'BKI1369', 'BKI-1369', 'BKI-1369', '1951431-22-3']	417.227708	1.28432	positive	mcebio	pluskal_mce_1D3_B22_id
LXCFILQKKLGQFO-UHFFFAOYSA-N	LXCFILQKKLGQFO	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc(O)cc1	Methyl 4-hydroxybenzoate	['Methyl 4-hydroxybenzoate', 'METHYLPARABEN', '99-76-3', 'Methyl paraben', 'Methyl p-hydroxybenzoate', 'Nipagin', 'Methyl parahydroxybenzoate', 'Tegosept M', 'Moldex', 'Maseptol', 'Preserval M', 'Methaben', 'Metoxyde', 'Preserval', 'Metaben', 'Paridol', 'Septos', 'Solbrol', 'Methyl butex', 'p-Hydroxybenzoic acid methyl ester', 'p-Methoxycarbonylphenol', 'Benzoic acid, 4-hydroxy-, methyl ester', 'Methyl chemosept', 'p-Carbomethoxyphenol', '4-Hydroxybenzoic acid methyl ester', 'Methyl parasept', 'Nipagin M', 'Aseptoform', 'Methylben', 'Abiol', 'Methyl-p-hydroxybenzoate', 'Methyl p-oxybenzoate', 'Solbrol M', '4-(Methoxycarbonyl)phenol', '4-Hydroxybenzoic acid, methyl ester', 'FEMA No. 2710', 'Killitol', 'p-Hydroxybenzoic methyl ester', 'FEMA Number 2710', 'Methyl ester of p-hydroxybenzoic acid', 'p-Oxybenzoesauremethylester', 'Methylparaben e218', 'NSC 3827', 'MFCD00002352', 'CCRIS 3946', 'Benzoic acid, p-hydroxy-, methyl ester', 'HSDB 1184', 'Methyl paraben (e218)', 'methyl 4- hydroxybenzoate', 'Methyl-d3Paraben', 'UNII-A2I8C7HI9T', 'NSC-3827', 'p-Hydroxybenzoic acid, methyl ester', 'EINECS 202-785-7', 'A2I8C7HI9T', 'EPA Pesticide Chemical Code 061201', 'NSC-406127', 'BRN 0509801', 'methyl hydroxybenzoate', 'DTXSID4022529', 'INS number 218', 'CHEBI:31835', 'Methylis hydroxybenzoas', 'AI3-01336', 'INS-218', '4-HYDROXY-BENZOIC ACID METHYL ESTER', 'Methylester kyseliny p-hydroxybenzoove', 'E218', 'CHEMBL325372', 'DTXCID402529', 'INS NO.218', 'E-218', 'NSC3827', 'EC 202-785-7', '4-Hydroxybenzoic acid-methyl ester', 'NCGC00159376-02', 'NCGC00159376-04', 'E 218', 'METHYLPARABEN (II)', 'METHYLPARABEN [II]', 'WLN: QR DVO1', 'METHYLPARABEN (USP-RS)', 'METHYLPARABEN [USP-RS]', 'Methylparaben [USAN]', 'Caswell No. 573PP', '4-Hydroxybenzoic acid-methyl ester 1000 microg/mL in Acetonitrile', 'METHYL HYDROXYBENZOATE (MART.)', 'METHYL HYDROXYBENZOATE [MART.]', 'CAS-99-76-3', 'SMR000036660', 'METHYL PARAHYDROXYBENZOATE (EP MONOGRAPH)', 'METHYL PARAHYDROXYBENZOATE [EP MONOGRAPH]', 'METHYL SALICYLATE IMPURITY C (EP IMPURITY)', 'METHYL SALICYLATE IMPURITY C [EP IMPURITY]', 'p-Oxybenzoesauremethylester [German]', 'Methylparaben [USAN:NF]', 'PROPYL HYDROXYBENZOATE IMPURITY B (EP IMPURITY)', 'PROPYL HYDROXYBENZOATE IMPURITY B [EP IMPURITY]', 'Metagin', 'METHYL4-HYDROXYBENZOATE', 'Lexgard M', 'Paraben M', 'Methylester kyseliny p-hydroxybenzoove [Czech]', '(Methyl Paraben)', 'Methylparaben, NF', 'Methylparaben, FCC', '4-carbomethoxyphenol', 'Methylparaben (NF)', 'Methylparaben (TN)', 'Solparol (Salt/Mix)', 'methyl 4-hydoxybenzoate', 'methyl 4 hydroxybenzoate', 'methyl 4-hydroxylbenzoate', 'methyl 4-hydroxy-benzoate', 'methyl-4-hydroxy-benzoate', 'Methyl 4-?Hydroxybenzoate', 'METHYLPARABEN [MI]', 'Preserval MS (Salt/Mix)', 'bmse010009', 'methyl (4-hydroxy)benzoate', 'METHYLPARABEN [FCC]', 'cid_7456', 'SCHEMBL4440', 'isLeaf Tattoo Eyebrow Brown', 'METHYLPARABEN [HSDB]', 'METHYLPARABEN [INCI]', 'METHYLPARABEN [VANDF]', 'MLS001304047', 'MLS001304187', 'BIDD:ER0241', '4-hydroxybenzoate methyl ester', 'Methyl 4-Hydroxybenzoate,(S)', 'INS No. 218', 'METHYL PARABEN [VANDF]', 'METHYLPARABEN [WHO-DD]', 'AMY901', 'GTPL6273', 'Methyl parahydroxybenzoate (TN)', '4-Hydroxybenzoic acid methylester', 'methyl 4-hydroxybenzenecarboxylate', 'HMS2883I08', 'Methyl Paraben, analytical standard', 'Methyl parahydroxybenzoate (JP17)', '4-hydroxy benzoic acid methyl ester', 'CS-D1181', 'HY-N0349', 'Tox21_111616', 'Tox21_202318', 'Tox21_300009', 'BBL005648', 'BDBM50209100', 'CK1194', 'NSC406127', 's3985', 'STK802470', 'AKOS000119910', 'Tox21_111616_1', 'CCG-266228', 'DB14212', 'METHYL HYDROXYBENZOATE [WHO-IP]', 'METHYL P-HYDROXYBENZOATE [FHFI]', 'METHYL PARAHYDROXYBENZOATE [JAN]', 'USEPA/OPP Pesticide Code: 061201', 'Methyl 4-hydroxybenzoate, >=99%, FCC', 'NCGC00159376-03', 'NCGC00159376-05', 'NCGC00159376-06', 'NCGC00253939-01', 'NCGC00259867-01', 'SY006626', 'Methyl 4-?Hydroxybenzoate(Methyl Paraben)', 'BENZOIC ACID,4-HYDROXY,METHYL ESTER', 'DB-080628', 'H0216', 'M2206', 'Methyl 4-hydroxybenzoate, analytical standard', 'Methyl 4-hydroxybenzoate, p.a., 98-102%', 'NS00001849', 'EN300-15481', 'isLeaf Long Lasting Waterproof Eyeliner Black', 'isLeaf Long Lasting Waterproof Eyeliner Brown', 'METHYLIS HYDROXYBENZOAS [WHO-IP LATIN]', 'D01400', 'Methyl 4-hydroxybenzoate, USP, 98.0-102.0%', 'A846079', 'Q229987', 'Q-200479', 'Methyl 4-hydroxybenzoate, SAJ first grade, >=98.0%', 'Methyl 4-hydroxybenzoate, tested according to Ph.Eur.', 'Z19674820', 'F1908-0119', 'Methyl 4-hydroxybenzoate, BioXtra, >=99.0% (titration)', 'Methylparaben, certified reference material, TraceCERT(R)', 'Methyl 4-hydroxybenzoate, ReagentPlus(R), >=99.0%, crystalline', 'Methylparaben, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H', 'Methyl 4-hydroxybenzoate, BioReagent, suitable for insect cell culture', 'Methyl parahydroxybenzoate, European Pharmacopoeia (EP) Reference Standard', 'Methylparaben, Pharmaceutical Secondary Standard; Certified Reference Material', 'METHYL 4-HYDROXYBENZOATE-2,3,5,6-D4', 'BB 0263150', 'FT-0618697', 'FT-0672044', 'Methyl 4-hydroxybenzoate', 'Methyl Paraben', '99-76-3']	152.047344	0.6616799999999998	missing	mcebio	pluskal_mce_1D3_B23_id
HOMMZVQJPVUUEL-UHFFFAOYSA-N	HOMMZVQJPVUUEL	O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3c(F)c(Cl)ccc3)cc(O)c12	O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3c(F)c(Cl)ccc3)cc(O)c12	PGAM1-IN-1	['PGAM1-IN-1', '2438637-65-9', '3-chloro-N-(1,8-dihydroxy-9-oxoxanthen-3-yl)-2-fluorobenzenesulfonamide', 'AKOS040734511', 'MS-27807', 'HY-128681', 'CS-0097142', 'G16804', 'PGAM1-IN-1', 'PGAM1-IN-1', '2438637-65-9']	434.997964	2.580310000000001	negative	mcebio	pluskal_mce_1D3_B23_id
QRJTZIJWDLJKQO-UHFFFAOYSA-N	QRJTZIJWDLJKQO	O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4c3ccc(O)c4)n2)cc1	O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4c3ccc(O)c4)n2)cc1	Pyrintegrin	['Pyrintegrin', '1228445-38-2', 'N-Cyclopropylmethyl-4-[4-(6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-pyrimidin-2-ylamino]-benzenesulfonamide', 'Pyrintegrin?', 'BCP19679', 'SCHEMBL901103', 'CHEMBL4303620', 'QRJTZIJWDLJKQO-UHFFFAOYSA-N', 'AKOS024458446', 'NCGC00370759-04', 'AS-77305', 'BP162790', 'HY-13306', 'DB-198956', 'CS-0003191', 'D93372', 'J-004867', 'N-(cyclopropylmethyl)-4-((4-(6-hydroxy-3,4-dihydroquinolin-1(2H)-yl)pyrimidin-2-yl)amino)benzenesulfonamide', 'N-(cyclopropylmethyl)-4-(4-(6-hydroxy-3,4-dihydroquinolin-1(2H)-yl)pyrimidin-2-ylamino)benzenesulfonamide', 'N-(cyclopropylmethyl)-4-[[4-(6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide', 'N-(cyclopropylmethyl)-4-{[4-(6-hydroxy-3,4-dihydro-1(2h)-quinolinyl)-2-pyrimidinyl]amino}benzenesulfonamide', 'N-(Cyclopropylmethyl)-4-[[4-(3,4-dihydro-6-hydroxy-1(2H)-quinolinyl)-2-pyrimidinyl]amino]benzenesulfonamide', 'Pyrintegrin', 'Pyrintegrin', '1228445-38-2']	451.167811	1.5508299999999993	both	mcebio	pluskal_mce_1D3_B23_id
KVAQLXUMUVEKGR-SMFZDKLCSA-N	KVAQLXUMUVEKGR	C=C(CCC(C(=O)O)C1C(O)CC2(C)C3=CCC(C(=C)C)C(C)(CCC(=O)O)C3=CCC12C)C(C)C	C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C	Poricoic acid A	['Poricoic acid A', '137551-38-3', 'Poricoic acid A(F)', 'CHEBI:68353', '(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid', 'PoricoicacidA', 'CHEMBL461483', 'SCHEMBL22200216', 'HY-N2995', 'NSC715080', 'AKOS027326667', 'NSC-715080', 'AC-34216', 'MS-29260', 'NCI60_039753', '1ST177778', 'CS-0023654', 'A903857', 'Q27136850', '16.alpha.-Hydroxy-3,7,9(11),24(24(sup 1))-tetraene-3,21-dioic acid', '(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid', '(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylene-heptanoic acid', '(2R,3R,3aR,6S,7S,9bR)-3-[(1R)-1-Carboxy-5-methyl-4-methylenehexyl]-2,3,3a,4,6,7,8,9b-octahydro-2-hydroxy-3a,6,9b-trimethyl-7-(1-methylethenyl)-1H-benz[e]indene-6-propanoic acid', '(R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxy-ethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-benz[e]inden-3-yl]-6-methyl-5-methylene-heptanoic acid', 'Poricoic acid A(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid; PoricoicacidA', 'DTXSID401346653', 'Poricoic acid A', 'Poricoic acid A', '137551-38-3']	498.334525	6.796600000000008	negative	mcebio	pluskal_mce_1D3_B23_id
HXTFHSYLYXVTHC-AJHDJQPGSA-N	HXTFHSYLYXVTHC	CC1OC(OCC2OC(Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@@H](c5ccc(O)cc5)Oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Narirutin	"['Narirutin', '14259-46-2', 'Isonaringenin', 'Isonaringin', '(2S)-Narirutin', 'Naringenin 7-O-rutinoside', 'Naringenin-7-O-rutinoside', 'CHEBI:28705', '06M5EAT0YC', 'Naringenin 7-beta-rutinoside', 'FEMA No. 2769', 'EINECS 238-138-0', 'UNII-06M5EAT0YC', '(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', '(S)-5-hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one', 'ISONARINGIN (USP-RS)', 'ISONARINGIN [USP-RS]', '4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-', ""Flavanone, 4',5,7-trihydroxy-, 7-beta-rutinoside"", '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoxyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (S)-', 'BrovincamineFumarte', 'NARIRUTIN [INCI]', 'SCHEMBL669946', 'CHEMBL446246', 'Narirutin, >=98% (HPLC)', 'NARINGENIN 7beta-RUTINOSIDE', 'DTXSID30931535', 'HXTFHSYLYXVTHC-AJHDJQPGSA-N', 'HY-N0804', 'BDBM50249471', 'MFCD00017316', 's9242', 'NARINGENIN 7.BETA.-RUTINOSIDE', 'AKOS030530132', 'CCG-270129', '(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one', '1ST40165', 'AS-75180', 'CS-0009810', 'NS00053810', 'C09793', 'Q-100159', 'Q13569061', ""FLAVANONE, 4',5,7-TRIHYDROXY-, 7beta-RUTINOSIDE"", ""FLAVANONE, 4',5,7-TRIHYDROXY-, 7.BETA.-RUTINOSIDE"", '(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one', '(2S)-7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', '(2S)-7-((6-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-beta-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', '(S)-5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one', '(S)-7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-HYDROXYPHENYL)-, (2S)-', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpa-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-', '4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-beta-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-HYDROXYPHENYL)-, (2S)-', 'NARINGEN', 'Narirutin', 'Narirutin', '14259-46-2']"	580.179206	-3.1242599999999974	missing	mcebio	pluskal_mce_1D3_B23_id
GDHFOVCRYCPOTK-QBFSEMIESA-N	GDHFOVCRYCPOTK	Cc1c(C(F)(F)F)ccc(NC(=O)C(C#N)=C(O)C2CC2)c1	Cc1c(C(F)(F)F)ccc(NC(=O)/C(C#N)=C(\O)C2CC2)c1	Laflunimus	"['Laflunimus', '147076-36-6', 'Laflunimus [INN]', '44EH625IUS', '(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enamide', '171197-16-3', '2-(Cyclopropanecarbonyl)-3-Hydroxy-3-[[3-Methyl-4-(Trifluoromethyl)Phenyl]Amino]Prop-2-Enenitrile', 'UNII-44EH625IUS', 'starbld0016633', 'GDHFOVCRYCPOTK-QBFSEMIESA-N', 'AKOS040733574', 'BL162328', 'MS-24505', 'HY-101813', 'CS-0021915', 'G12778', 'Q27258741', ""(Z).ALPHA.-CYANO-.ALPHA.(SUP 4'),.ALPHA.(SUP 4'),.ALPHA.(SUP 4')-TRIFLUORO-.BETA.-HYDROXYCYCLOPROPANEACRYLO-3',4'-XYLIDE"", ""(Z)alpha-Cyano-alpha(sup 4'),alpha(sup 4'),alpha(sup 4')-trifluoro-beta-hydroxycyclopropaneacrylo-3',4'-xylide"", 'HR-325', 'Laflunimus sodium salt', 'HR325', 'Laflunimus', 'Laflunimus', '147076-36-6']"	310.092912	3.2079700000000004	negative	mcebio	pluskal_mce_1D3_B23_id
RVGLGHVJXCETIO-UHFFFAOYSA-N	RVGLGHVJXCETIO	N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1	N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1	Lodoxamide	"['Lodoxamide', '53882-12-5', 'Lodoxamidum', 'Lodoxamida', '2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxoacetic acid', 'Lodoxamidum [INN-Latin]', 'Lodoxamida [INN-Spanish]', 'UNII-SPU695OD73', 'SPU695OD73', 'DTXSID9057767', ""N,N'-(2-Chlor-5-cyan-3-phenylen)dioxamsaeure"", 'U-42585E (free acid)', 'DTXCID0031556', ""N,N'-(2-chloro-5-cyano-m-phenylene)dioxamate"", 'Lodoxamide (INN)', ""2,2'-((2-Chloro-5-cyano-1,3-phenylene)bis(azanediyl))bis(2-oxoacetic acid)"", 'LODOXAMIDE [INN]', 'Lodoxamidum (INN-Latin)', 'Alomide (TN)', 'Lodoxamida (INN-Spanish)', ""Acetic acid, 2,2'-((2-chloro-5-cyano-1,3-phenylene)diimino)bis(2-oxo-"", 'LODOXAMIDE (MART.)', 'LODOXAMIDE [MART.]', 'Lodoxamide [INN:BAN]', ""2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid)"", ""Acetic acid, 2,2'-[(2-chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxo-"", ""ACETIC ACID, 2,2'-((2-CHLORO-5-CYANO-1,3-PHENYLENE)DIIMINO)-, BIS 2-OXO-"", 'Lodoxamide?', 'LODOXAMIDE [MI]', 'LODOXAMIDE [VANDF]', 'LODOXAMIDE [WHO-DD]', 'SCHEMBL119881', 'GTPL9743', 'CHEMBL1201266', 'S01GX05', 'CHEBI:135333', 'HMS3715I21', 'Tox21_113669', 'BDBM50259889', 'AKOS028110660', 'CCG-221010', 'CS-6498', 'DB06794', 'NCGC00249893-01', 'AS-76953', 'HY-14270', 'CAS-53882-12-5', 'FT-0627968', 'NS00003900', 'D08139', 'W18254', 'A901322', 'EN300-18563278', 'Q6666510', '{[3-(carboxyformamido)-2-chloro-5-cyanophenyl]carbamoyl}formic acid', '2-[[2-chloro-5-cyano-3-(oxaloamino)phenyl]amino]-2-oxoacetic acid', ""2,2'-[(2-Chloro-5-cyano-1,3-phenylene)diimino]bis-2-oxoacetic acid"", ""2,2'-[(2-Chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxoacetic acid]"", 'WYB', '63610-09-3', 'Lodoxamide (tromethamine)', 'LODOXAMIDE TROMETHAMINE', 'Lodoxamide Trometamol', 'Alomide', 'Lodoxamidetromethamine', 'Lodoxamide Tromethamide', 'Lodoxamide tromethamine [USAN]', 'Lodoxamide tromethamine salt', 'U-42585E', 'U-42,585E', '50LV9A548L', '2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxoacetic acid', ""N,N'-(2-Chloro-5-cyano-m-phenylene)dioxamic acid compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:2)"", 'Lodoxamide tromethamine (USAN)', ""2-Amino-2-(hydroxymethyl)propane-1,3-diol hemi(2,2'-((2-chloro-5-cyano-1,3-phenylene)bis(azanediyl))bis(2-oxoacetate))"", 'UNII-50LV9A548L', 'U 42585E', 'U 42,585E', 'CHEMBL3989725', 'MFCD04112765', 'LODOXAMIDE TROMETAMOL [MART.]', 'AKOS016009147', 'CS-6465', 'DS-4322', 'LODOXAMIDE TROMETHAMINE [VANDF]', 'LODOXAMIDE TROMETHAMINE [WHO-DD]', 'LODOXAMIDE TROMETHAMINE SALT [MI]', 'HY-16289', 'LODOXAMIDE TROMETHAMINE [ORANGE BOOK]', 'S5674', 'D04762', 'S10929', 'Q27260799', ""ACETIC ACID, 2,2'-((2-CHLORO-5-CYANO-1,3-PHENYLENE)DIIMINO)BIS 2-OXO-, COMPOUND WITH 2-AMINO-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL (1:2)"", ""Acetic acid, 2,2'-((2-chloro-5-cyano-1,3-phenylene)diimino)bis(2-oxo-, compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:2)"", 'Lodoxamide', 'Lodoxamide (tromethamine)', '63610-09-3']"	310.994513	-0.5580500000000004	missing	mcebio	pluskal_mce_1D3_B23_id
CUHVIMMYOGQXCV-UHFFFAOYSA-N	CUHVIMMYOGQXCV	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Medetomidine	['Medetomidine', '86347-14-0', 'Medetomidina', '4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole', 'Medetomidinum', 'Medetomidinum [Latin]', 'Medetomidina [Spanish]', '4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', '5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', 'UNII-MR15E85MQM', 'MR15E85MQM', '(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole', 'CHEBI:48552', '(RS)-4-(alpha,2,3-Trimethylbenzyl)imidazol', 'C13H16N2', '1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-', 'CHEMBL77921', 'DTXSID6048258', '1H-Imidazole, 4-(1-(2,3-dimethylphenyl)ethyl)-', 'Medetomidine (INN)', 'Medetomidinum (Latin)', 'MEDETOMIDINE [INN]', '(+/-)-4-(alpha,2,3-trimethylbenzyl)imidazole', 'Dexmedetomidina', '4-[(R)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole', '1H-IMIDAZOLE, 4-(1-(2,3-DIMETHYLPHENYL)ETHYL)-, (+/-)-', 'Medetomidine [INN:BAN]', 'DoMtor', 'MFCD00880557', 'IH-Imidazole, 4(1-(2,3-dimethylphenyl)ethyl)-', 'Domitor (veterinary)', 'MEDETOMIDINE [MI]', 'Domitor [veterinary] (TN)', 'SCHEMBL26432', '6918-06-5', '(+)-(S)-4-[1-(2,3-dimethylphenyl) ethyl]-1H -imidazole monohydrochloride', 'DTXCID1028233', 'MEDETOMIDINE [GREEN BOOK]', 'HMS3651H20', '(S)-medetomidine; Dexmedetomidinum', 'BCP06913', 'BCP12592', 'BDBM50036913', 'MFCD00864346', 'MFCD24392996', 'AKOS016010776', 'AKOS037643760', 'CS-0734', 'DB11428', 'SB17478', 'AS-35172', 'HY-17034', 'SY114102', 'SY116126', 'NS00021377', 'D08165', 'AB01566810_01', 'EN300-7382825', 'A863235', 'L000223', 'L001361', 'Q427179', '(rs)-4-[1-(2,3-dimethylphenyl)ethyl]-3h-imidazole', 'BRD-A66563878-003-01-8', '(+/-)-4-(.ALPHA.,2,3-TRIMETHYLBENZYL)IMIDAZOLE', 'DB-060542', 'FT-0666307', 'FT-0670775', 'FT-0716677', '(+)-4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole', '86347-15-1', 'Medetomidine (hydrochloride)', 'Medetomidine hydrochloride', 'Medetomidine HCl', 'Domitor', 'MPV785', '106807-72-1', 'MPV 785', '4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride', 'MPV-785', '4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride', 'CHEBI:48556', 'Medetomidine-d3 Hydrochloride', 'Medetomidine hydrochloride [USAN]', '5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;hydrochloride', 'DTXSID3045691', '1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-, monohydrochloride', 'BH210P244U', '(+-)-4-(alpha,2,3-Trimethylbenzyl)imidazole monohydrochloride', '86347-15-1 (HCl)', 'Medetomidine hydrochloride (USAN)', 'Metomidine', 'Zalopine', '(S)-Medetomidine hydrochloride', 'UNII-BH210P244U', 'Levomedetomidine HCl', 'Domitor hydrochloride', 'Medetomidinehydrochloride', 'medetomidin hydrochloride', 'NCGC00025347-01', 'MLS003882579', 'SCHEMBL204843', 'CHEMBL537161', 'DTXCID1025691', '(S)-4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride;Dexmedetomidine hydrochloride', 'ACT04744', 'BCP04768', 'BCP04773', 'Tox21_110966', 'AC-932', 'BDBM50230390', 'HY-17034B', 'MFCD06798319', 's3060', 'AKOS015950971', 'AKOS024458523', 'AS-2748', 'CCG-266850', 'MEDETOMIDINE HYDROCHLORIDE [MI]', 'SB17477', 'MEDETOMIDINE HYDROCHLORIDE [MART.]', 'SMR002533644', 'CAS-86347-15-1', 'DB-056923', 'DB-063586', 'AM20041260', 'FT-0630939', 'FT-0645167', 'FT-0670971', 'M3314', 'SW219239-1', 'D04883', 'MEDETOMIDINE HYDROCHLORIDE [GREEN BOOK]', 'EN300-1696253', 'SR-01000597778', 'SR-01000597778-1', 'Q27121262', '5-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole hydrochloride', '(+/-)-5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride', '(+/-)-4-(.ALPHA.,2,3-TRIMETHYLBENZYL)IMIDAZOLE MONOHYDROCHLORIDE', '1H-Imidazole, 4-(1-(2,3-dimethylphenyl)ethyl)-, monohydrochloride, (+-)-', '1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-, hydrochloride (1:1)', '4-(1-(2,3-DIMETHYLPHENYL)ETHYL)-, MONOHYDROCHLORIDE, (+/-)-', 'Medetomidine', 'Medetomidine (hydrochloride)', '86347-15-1']	200.131349	2.959500000000001	positive	mcebio	pluskal_mce_1D3_B23_id
TUVCWJQQGGETHL-UHFFFAOYSA-N	TUVCWJQQGGETHL	Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1	Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1	PI-103	"['PI-103', '371935-74-9', ""3-(4-morpholinopyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol"", 'PI103', 'PI 103', 'PIK-103', 'UNII-YQX02F616F', ""Phenol, 3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]-"", 'YQX02F616F', 'CHEBI:90524', '371935-74-9 (free base)', ""3-[4-(4-Morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol"", ""Phenol, 3-(4-(4-morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-"", 'PI-103 hydrobromide', '3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol', ""3-(4-Morpholin-4-Ylpyrido[3',2':4,5]furo[3,2-D]pyrimidin-2-Yl)phenol"", 'X6K', 'PI 103 hydrobromide', 'Kinome_3597', '2x6k', 'PI 3-K Inhibitor V', '3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol', 'mTOR Inhibitor, PI103', 'PI-103 HCl', 'MLS006010988', 'SCHEMBL258242', 'CHEMBL573339', 'GTPL5701', 'BDBM25045', 'cid_9884685', 'DTXSID40190676', 'EX-A039', 'PIK 103', '4l23', 'pyridofuropyrimidine derivative, 2', 'TUVCWJQQGGETHL-UHFFFAOYSA-N', 'BCPP000107', 'HMS3229C15', 'HMS3244E11', 'HMS3244E12', 'HMS3244F11', 'HMS3295E19', 'HMS3650M10', 'HMS3654E09', 'AMY23717', 'BCP01923', 'BCP19373', 'MFCD11983145', 'NSC759676', 'NSC776996', 's1038', 'AKOS024462563', 'CCG-101301', 'compound 2 [PMID: 17601739]', 'CS-0127', 'NSC-759676', 'NSC-776996', 'PI-103?', 'NCGC00187906-01', 'NCGC00187906-02', 'NCGC00187906-03', 'NCGC00187906-15', '3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol', '3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl]phenol', 'AC-31514', 'AS-16221', 'HY-10115', 'SMR002530603', 'FT-0712341', 'SW218117-2', 'SR-01000946304', 'SR-01000946304-1', 'BRD-K67868012-003-01-5', 'Q27088379', '3-(4-morpholinopyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol', '3-[4-(4-morpholinyl)-2-pyrido[2,3]furo[2,4-b]pyrimidinyl]phenol', '3-(4-(4-morpholinyl)pyrido[3?,2?:4,5]furo[3,2-d]pyrimidin-2- yl)phenol', '3-(4-morpholin-4-ylpyrido[3 ,2 :4,5]furo[3,2-d]pyrimidin-2-yl)phenol', ""3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]"", ""3-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol"", '3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-4-yl]phenol', ""3-(4-(4-Morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol"", 'EC-000.2123', 'PI-103', 'PI-103', '371935-74-9']"	348.12224	0.9003199999999998	positive	mcebio	pluskal_mce_1D3_B23_id
VFEDRRNHLBGPNN-UHFFFAOYSA-N	VFEDRRNHLBGPNN	Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1	Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1	NIMUSTINE	"['NIMUSTINE', '42471-28-3', 'Nimustin', 'Nimustine [INN]', 'Nimustina', 'Nimustinum', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea', 'NSC-758675', 'DTXSID0045179', 'CHEBI:75270', 'Nimustine (INN)', '1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea', '3-(4-Amino-2-methyl-5-pyrimidinyl)methyl-1-(2-chloroethyl)-1-nitrosourea', '0S726V972K', 'NCGC00015755-03', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-1-(2-chloroethyl)-1-nitrosourea', 'Nimustina [INN-Spanish]', 'DTXCID8025179', 'Nimustinum [INN-Latin]', 'CAS-42471-28-3', 'CCRIS 2751', 'SR-01000076036', 'EINECS 255-838-1', 'BRN 0685903', 'UNII-0S726V972K', '3-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-1-(2-CHLOROETHYL)-1-NITROSOUREA', ""Urea, N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitroso-"", 'Spectrum_000389', 'SpecPlus_000878', 'NIMUSTINE [MI]', 'Spectrum2_000877', 'Spectrum3_001632', 'Spectrum4_000599', 'Spectrum5_001510', 'Lopac-N-8659', 'NIMUSTINE [WHO-DD]', 'SCHEMBL8414', 'Lopac0_000820', 'BSPBio_003323', 'KBioGR_001098', 'KBioSS_000869', '5-25-12-00136 (Beilstein Handbook Reference)', 'DivK1c_006974', 'SPECTRUM1504151', 'SPBio_000953', 'CHEMBL136737', 'KBio1_001918', 'KBio2_000869', 'KBio2_003437', 'KBio2_006005', 'KBio3_002543', 'VFEDRRNHLBGPNN-UHFFFAOYSA-N', 'HMS1922D21', 'HMS3262D21', 'Pharmakon1600-01504151', 'Tox21_110214', 'Tox21_500820', 'CCG-40318', 'NSC758675', 'STK644766', 'AKOS005575851', 'Tox21_110214_1', 'AB07535', 'DB13069', 'LP00820', 'NSC 758675', 'SDCCGSBI-0050797.P004', 'NCGC00015755-01', 'NCGC00015755-02', 'NCGC00015755-04', 'NCGC00015755-05', 'NCGC00015755-06', 'NCGC00015755-07', 'NCGC00015755-08', 'NCGC00015755-10', 'NCGC00015755-13', 'NCGC00094151-01', 'NCGC00094151-02', 'NCGC00094151-03', 'NCGC00094151-04', 'NCGC00094151-05', 'NCGC00094151-06', 'NCGC00261505-01', 'AC-10562', 'HY-13703', 'SBI-0050797.P003', 'CS-0007732', 'EU-0100820', 'NS00006573', 'D08276', 'N 8659', 'AB00053171_06', 'Q907623', 'SR-01000076036-1', 'SR-01000076036-5', 'W-106271', 'FT-0630626', '55661-38-6', 'Nimustine (hydrochloride)', 'Nimustine hydrochloride', 'Nimustine HCl', 'ACNU', 'Nidran', 'Nidran hydrochloride', '52208-23-8', 'Nimustina clorhidrato', 'CS 439 HCl', 'Nimustine hydrochloride [JAN]', 'NSC-245,382', 'DFR965WKBU', 'CHEBI:7576', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-1-(2-chloroethyl)-1-nitrosourea hydrochloride', 'NSC-245382', '3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-1-(2-chloroethyl)-1-nitrosourea hydrochloride', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea hydrochloride', 'Nimustine hydrochloride (JAN)', '1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-chloroethyl)-3-nitrosourea Hydrochloride', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-1-(2-chloroethyl)-1-nitrosourea hydrochloride', ""Urea, N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitroso-, monohydrochloride (9CI)"", 'Nimustina clorhidrato [Spanish]', 'UNII-DFR965WKBU', 'CS-439', 'NimustineHCl', '3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitroso-urea hydrochloride', 'MFCD01676942', 'Nidran (TN)', 'pimustine hydrochloride', 'Nimustine HCl(ACNU)', 'nimustine monohydrochloride', '1-(2-Cloroetil)-1-nitroso-3-((2-metil-4-aminopirimidin-5-il)metil)urea clorhidrato [Spanish]', '1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea hydrochloride', '1-(4-Amino-2-methylpyrimidine-5-yl)methyl-3-(2-chloroethyl)-3-nitrosourea hydrochloride', ""N'-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitrosourea HCl"", ""N'-((4-Amino-2-metil-5-pirimidinil)metil)-N-(2-cloroetil)-N-nitrosourea clorhidrato [Spanish]"", 'SCHEMBL98303', 'ACNU 50', 'MLS002153238', 'Nimustine hydrochloride, solid', 'CHEMBL1256616', 'DTXSID80204185', 'AMY23419', 'BCP11668', 'NIMUSTINE HYDROCHLORIDE [MI]', 'HY-13703A', 'NSC245382', 's5293', 'AKOS015895226', 'CCG-267570', 'NIMUSTINE HYDROCHLORIDE [MART.]', '1-(2-Cloroetil)-1-nitroso-3-((2-metil-4-aminopirimidin-5-il)metil)urea clorhidrato', '3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitroso-urea hydrochloride', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride', ""N'-((4-Amino-2-metil-5-pirimidinil)metil)-N-(2-cloroetil)-N-nitrosourea clorhidrato"", 'NIMUSTINE HYDROCHLORIDE [WHO-DD]', 'AC-15840', 'BN164659', 'BS-44102', 'SMR001230702', 'Urea, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-1-(2-chloroethyl)-1-nitroso-, monohydrochloride', ""Urea, N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitroso-, monohydrochloride"", 'WLN: T6N CNJ B1 DZ E1MVNNO&2G', 'CS-0007733', 'FT-0630684', 'N0821', 'A12636', 'D01059', 'A825909', 'A828980', 'A830740', 'Q27107532', 'Nimustine HCl; NSC-245,382; NSC245,382; NSC 245,382', '1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)-3-nitrosourea', '1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)-3-nitrosourea hydrochloride', 'Urea, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-1-(2-chloroethyl)-1-nitroso-', 'NIMUSTINE', 'Nimustine (hydrochloride)', '55661-38-6']"	272.078851	0.3089899999999997	both	mcebio	pluskal_mce_1D3_B23_id
FODTZLFLDFKIQH-FSVGXZBPSA-N	FODTZLFLDFKIQH	COc1c(O)ccc(C=CC(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)c1	COc1c(O)ccc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)c1	gamma-Oryzanol	['gamma-Oryzanol', 'Cycloartenyl ferulate', 'gamma Oryzanol', 'Gammariza', 'Oliver', '11042-64-1', 'gamma-Orizanol', 'HI-Z', 'Gamma oryzanol [JAN]', 'UNII-SST9XCL51M', 'Cycloartenol Trans-Ferulate', 'Cycloartenol ferulate', 'Oryzanol A', '3-O-Ferulylcycloartenol', '21238-33-5', '3PQR2YON9T', 'SST9XCL51M', 'Ferulic acid cycloartenol ester', 'gamma Oryzanol (JAN)', 'DSSTox_CID_1084', 'DSSTox_RID_75932', 'DSSTox_GSID_21084', '[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'CAS-11042-64-1', 'Cycloartenol ferulic acid ester', 'CCRIS 4251', 'y-Oryzanol', 'gamma -Oryzanol', 'NCGC00181756-01', '9,19-CYCLOLANOST-24-EN-3-OL, 3-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE), (3.BETA.)-', '9,19-Cyclolanost-24-en-3-ol, 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (3.beta.)-', 'gamma-Oryzanol (TN)', 'ORYZANOL A [MI]', 'UNII-3PQR2YON9T', 'Hi-Z (TN)', 'Cycloartenol, trans-ferulate', 'SCHEMBL718726', '(3beta)-9,19-Cyclolanost-24-en-3-yl 4-hydroxy-3-methoxycinnamate', 'CHEMBL388595', 'CHEBI:32345', 'CYCLOARTENYL FERULATE [INCI]', 'EINECS 244-285-1', 'Tox21_112482', 'BDBM50483936', 's3957', 'AKOS016339566', 'AKOS040757309', 'Tox21_112482_1', 'CCG-270201', 'OZ', 'HY-125938', 'CS-0103198', 'D01221', 'E88692', 'J-002421', 'Q27257875', '9,19-Cyclo-9beta-lanost-24-en-3beta-ol 4-hydroxy-3-methoxycinamate', '9,19-CYCLO-9.BETA.-LANOST-24-EN-3.BETA.-OL 4-HYDROXY-3-METHOXYCINAMATE', '9,19-CYCLO-9.BETA.-LANOST-24-EN-3.BETA.-OL, 4-HYDROXY-3-METHOXYCINNAMATE', '286011-27-6', '9,19-CYCLOLANOST-24-EN-3-OL, (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE, (3.BETA.)-', '9,19-CYCLOLANOST-24-EN-3-OL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE, (3.BETA.)-', 'CINNAMIC ACID, 4-HYDROXY-3-METHOXY-, 9,19-CYCLO-9.BETA.-LANOST-24-EN-3.BETA.-YL ESTER', 'g-Oryzanol', '.gamma.-Oryzanol', '(?)- oryzanol', 'C40-H58-O4', 'γ-Oryzanol', 'gamma-Oryzanol', 'γ-Oryzanol', '11042-64-1']	602.43351	9.167870000000002	missing	mcebio	pluskal_mce_1D3_B24_id
LLEUXCDZPQOJMY-AAEUAGOBSA-N	LLEUXCDZPQOJMY	NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	Oglufanide	['Oglufanide', 'H-Glu-Trp-OH', '38101-59-6', 'Glu-trp', 'L-glutamyl-L-tryptophan', 'Glutamyltryptophan', 'Thymogen', 'L-Glu-L-Trp', 'alpha-Glutamyltryptophan', 'Oglufanide disodium', 'Oglufanide [INN]', 'IM 862', 'L-alpha-Glutamyl-L-tryptophan', '122933-59-9', 'alpha-Glu-Trp', 'Thymogen(Oglufanide)', 'L-alpha-Glu-L-Trp', 'L-Tryptophan, L-alpha-glutamyl-', '4RHY598T5U', 'CHEBI:73512', '(S)-4-Amino-5-(((S)-1-carboxy-2-(1H-indol-3-yl)ethyl)amino)-5-oxopentanoic acid', 'NSC-334073', 'Timogen', 'Glutamyl tryptophan', '(4S)-4-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid', 'IM 862 dipeptide', 'NSC 334073', 'UNII-4RHY598T5U', 'CCRIS 8677', 'EW dipeptide', 'NSC334073', 'E-W Dipeptide', 'glutamyl-tryptophan', '(4S)-4-AMINO-5-{[(1S)-1-CARBOXY-2-(1H-INDOL-3-YL)ETHYL]AMINO}-5-OXOPENTANOIC ACID', 'L-Tryptophan, N-L-alpha-glutamyl-', 'OGLUFANIDE [WHO-DD]', 'Glutamate Tryptophan dipeptide', 'Glutamate-Tryptophan dipeptide', 'SCHEMBL1898073', 'CHEMBL2111029', 'DTXSID10924324', 'BCP13098', 'MFCD00037953', '4-Amino-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid', 'AKOS026751470', 'CS-5654', 'DB05779', 'L-Tryptophan, L-a-glutamyl-;Oglufanide', 'AS-49440', 'HY-13718', 'FT-0771477', 'NS00068679', 'I10346', 'A904491', 'Q4457491', '(4S)-4-[N-((1S)-1-carboxy-2-indol-3-ylethyl)carbamoyl]-4-aminobutanoic acid', '(S)-4-amino-5-((S)-1-carboxy-2-(1H-indol-3-yl)ethylamino)-5-oxopentanoic acid', 'H-Glu-Trp-OH; L-Glutamyl-L-tryptophan', 'Oglufanide', 'Oglufanide', '38101-59-6']	333.132471	-0.0112299999999985	both	mcebio	pluskal_mce_1D3_B24_id
ONIHSXKWNFYNNS-JTQLQIEISA-N	ONIHSXKWNFYNNS	N#CN1CCC(C(=O)Nc2ncc(N3CCOCC3)s2)C1	N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1	6RK73	['6RK73', '1895050-66-4', '(3S)-1-Cyano-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide', 'CHEMBL5204488', 'SCHEMBL17643985', 'AKOS040732344', 'MS-24455', 'PD157466', 'HY-133118', 'CS-0112074', 'G17475', '6RK73', '6RK73', '1895050-66-4']	307.110296	-0.04004	both	mcebio	pluskal_mce_1D3_B24_id
FASDKYOPVNHBLU-ZETCQYMHSA-N	FASDKYOPVNHBLU	CCCNC1CCc2c(C1)sc(N)n2	CCCN[C@H]1CCc2c(C1)sc(N)n2	pramipexole	"['pramipexole', '104632-26-0', '(-)-Pramipexole', 'Pramipexol', 'Mirapexin', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine', '(S)-Pramipexole', 'Sifrol', 'Pramipexolum', 'SUD919CL2Y', 'Mirapex', 'U-98528E', 'Oprymea', 'Pramipexolum [Latin]', 'SND 919', '(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole', '(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'SUD 919CL2Y', 'SUD-919CL2Y', 'UNII-83619PEU5T', 'CHEBI:8356', 'SND-919', 'DTXSID6023496', '83619PEU5T', 'NSC-760426', 'PRAMIPEXOLE HCl', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-', 'CHEMBL301265', 'DTXCID203496', 'HSDB 8253', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (S)-', 'EC 600-593-1', '(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'Pramipexolum (Latin)', 'NSC 760426', 'PRAMIPEXOLE HYDROCHLORIDE', 'NCGC00167441-01', '(s)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole', 'Pramipexol [Spanish]', 'SND-919CL2Y', '556801-24-2', 'SMR000449298', 'CAS-104632-26-0', 'SR-01000763219', 'Pramipexole (USAN/INN)', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine', '2-amino-4,5,6,7-tetrahydro-6-propylaminobenzothiazole', 'Pramipexole [USAN:INN:BAN]', 'MFCD00869076', '(-) Pramipexole', 'Pramipexole (Mirapex)', 'Spectrum_001838', '111GE001', 'SpecPlus_000820', 'PRAMIPEXOLE [MI]', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6S)-', 'Spectrum5_001453', 'PRAMIPEXOLE [INN]', 'PRAMIPEXOLE [USAN]', 'PRAMIPEXOLE [VANDF]', 'SCHEMBL35376', 'GTPL953', 'KBioSS_002343', 'PRAMIPEXOLE [WHO-DD]', 'MLS000758250', 'MLS001423952', 'BIDD:GT0250', 'DivK1c_006916', 'KBio1_001860', 'KBio2_002340', 'KBio2_004908', 'KBio2_007476', '4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', 'CTC-501', 'N04BC05', 'FASDKYOPVNHBLU-ZETCQYMHSA-N', '(s)-4,5,6,7-tetrahydro-n6-propyl-2,6-benzothiazolediamine', 'HMS2051A21', 'HMS2090C15', 'HMS2232B03', 'HMS3884L19', '(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole', 'AMY10837', 'HY-B0410', 'Tox21_112445', 'BDBM50116766', 'CX1349', 's2460', 'AKOS016843188', 'Tox21_112445_1', 'CCG-100823', 'DB00413', 'NC00073', 'NCGC00167441-02', 'NCGC00167441-03', 'NCGC00167441-10', 'DS-14807', 'NS00098767', 'P2879', 'SW197453-4', 'D05575', 'EN300-150086', 'AB00053772-12', 'AB00053772-13', 'AB00053772_14', 'AB00053772_16', 'A801025', 'A901248', 'Q421304', 'J-001211', 'SR-01000763219-5', 'SR-01000763219-6', '(6S)-4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', ""(6S)-N'-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine"", '(s)-(-)-2-amino-6-n-propylamino-4,5,6,7-tetrahydrobenzothiazole', '(S)-N 6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', ""N'-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine; (S)-2-Amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine"", 'DB-038042', '191217-81-9', 'Pramipexole (dihydrochloride hydrate)', 'Pramipexole dihydrochloride monohydrate', '(S)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine dihydrochloride hydrate', 'Pramipexole 2HCl Monohydrate', 'Daquiran', 'Pramipexole hydrochloride hydrate', 'Pramipexole Teva', 'Pramipexole accord', 'SND919CL2Y', 'BI-Sifrol', 'PNU-98528E', '191712-81-9', '(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole dihydrochloride monohydrate', 'Pramipexole dihydrochloride [USAN]', 'DTXSID1044227', 'CHEBI:51147', '3D867NP06J', '(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrate;dihydrochloride', 'Pramipexole hydrochloride hydrate (JAN)', 'Pramipexole Dihydrochloride Anhydrous', 'PRAMIPEXOLE HYDROCHLORIDE HYDRATE [JAN]', 'Pramipexole HCl hydrate', 'UNII-3D867NP06J', 'Pramipexole dihydrochloride hydrate', 'pramipexole hydrate dihydrochloride', 'PNU 98528E', 'Mirapex (TN)', 'Pramipexole dihydrochloride [USAN:USP]', 'CHEMBL3182733', 'DTXCID9024227', 'HY-B0410A', 'Pramipexole dihydrochloride (USP)', '(S)-2-amino-4,5,6,7-tetrahydro-6-(propylaMino)benzothiazole dihydrochloride Monohydrate;(S)-2-amino-4,5,6,7-tetrahydro-6-(propylaMino)benzothiazole dihydrochloride Monohydrate', 'Pramipexole Hydrochloride Monohydrate', 'Tox21_302316', 'MFCD02183927', 's2011', 'AKOS015917338', 'CCG-267486', 'KS-1308', '(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrate dihydrochloride', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, monohydrate, (6S)-', 'NCGC00255978-01', 'PRAMIPEXOLE HYDROCHLORIDE [MART.]', '112GI013', 'BP162212', 'BP164285', 'PRAMIPEXOLE DIHYDROCHLORIDE [VANDF]', 'CAS-191217-81-9', 'CS-0013154', 'SW197453-5', '(S)-Pramipexole 2HCl monohydrate - EP Grade', 'Pramipexole dihydrochloride monohydrate- Bio-X', 'D00559', 'EN300-123061', 'T72003', 'PRAMIPEXOLE DIHYDROCHLORIDE [ORANGE BOOK]', 'A846638', 'PRAMIPEXOLE DIHYDROCHLORIDE [USP MONOGRAPH]', 'J-012354', 'PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [MI]', 'Q27888021', 'PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [EMA EPAR]', 'PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [USP-RS]', 'PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'Z1551900340', 'PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [EP MONOGRAPH]', '(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride hydrate', '(s)-2-amino-4,5,6,7-tetrahydro-6(propylamino)benzothiazole dihydrochloride monohydrate', '(S)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine 2HCl hydrate', '(S)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diaminedihydrochloridehydrate', 'pramipexole', 'Pramipexole (dihydrochloride hydrate)', '191217-81-9']"	211.114319	1.09217	positive	mcebio	pluskal_mce_1D3_B24_id
RCSLEKLNDJJJLF-UHFFFAOYSA-N	RCSLEKLNDJJJLF	CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1	CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1	1646499-97-9	['1646499-97-9', 'ML382', '2-[(Cyclopropylsulfonyl)amino]-N-(2-ethoxyphenyl)benzamide', '2-(Cyclopropanesulfonamido)-N-(2-ethoxyphenyl)benzamide', 'CHEMBL5177388', '2-[(cyclopropanesulfonyl)amino]-N-(2-ethoxyphenyl)benzamide', 'EX-A4720', 'BDBM50605929', 'ML382?', 'AKOS027470274', 'MS-25703', 'HY-110285', 'CS-0033153', 'VU0485891-1', 'VU0485891-2', 'G15860', '2-cyclopropanesulfonamido-N-(2-ethoxyphenyl)benzamide', '2-(cyclopropylsulfonylamino)-N-(2-ethoxyphenyl)benzamide', 'U39', 'ML 382', '1646499-97-9', 'ML382', '1646499-97-9']	360.114378	1.96336	both	mcebio	pluskal_mce_1D3_B24_id
SCBFBAWJWLXVHS-ZCFIWIBFSA-N	SCBFBAWJWLXVHS	Nc1nc(=O)c2c([nH]1)n(CC(CO)CCO)cn2	Nc1nc(=O)c2c([nH]1)n(C[C@H](CO)CCO)cn2	124265-89-0	['124265-89-0', 'Omaciclovir', '2-HMHBG', 'ABT-091', 'C9H909GLI3', 'A-182091.0', 'H2G', '2-amino-9-[(2R)-4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one', 'A-1820910', '(R)-2-Amino-9-(4-hydroxy-2-(hydroxymethyl)butyl)-1H-purin-6(9H)-one', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-(4-hydroxy-2-(hydroxymethyl)butyl)- (R)-', '9-((R)-4-Hydroxy-2-(hydroxymethyl)butyl)guanine', '9-[(R)-4-Hydroxy-2-(hydroxymethyl)butyl]guanine', 'Omaciclovir [USAN:INN]', 'UNII-C9H909GLI3', 'H 2G', 'OMACICLOVIR [INN]', 'Omaciclovir (USAN/INN)', 'OMACICLOVIR [USAN]', 'SCHEMBL712427', 'A-182091', 'CHEMBL2105375', 'SCHEMBL14569460', '(?)-2HM-HBG', '2-amino-9-[(2R)-4-hydroxy-2-(hydroxymethyl)butyl]-3H-purin-6-one', 'MS-23569', 'HY-116174', 'CS-0064292', 'D05250', '(r)-9-[4-hydroxy-2-(hydroxymethyl)butyl]guanine', 'Q27275359', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2R)-4-hydroxy-2-(hydroxymethyl)butyl]-', '124265-89-0', 'Omaciclovir', '124265-89-0']	253.117489	-1.2164400000000004	both	mcebio	pluskal_mce_1D3_B24_id
SHZKQBHERIJWAO-AATRIKPKSA-N	SHZKQBHERIJWAO	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1	ozagrel	['ozagrel', '82571-53-7', 'Ozagrel [INN]', 'OKY-046', '(E)-3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)ACRYLIC ACID', 'Ozagrel free acid', 'KCT-0809', 'Domenan', '(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'CHEMBL11662', '(E)-p-(Imidazol-1-ylmethyl)cinnamic acid', 'L256JB984D', '82571-53-7 (free base)', 'Ozagrel (INN)', 'Ozagrelum [Latin]', 'pulmoza', 'Ozagrelum', '2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)-', 'UNII-L256JB984D', 'MFCD00868231', 'Cataclot (TN)', 'Ozagrel,(S)', 'Ozagrel, OKY-046', 'OZAGREL [MI]', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, (E)-', '3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid', 'OZAGREL [MART.]', 'Prestwick2_000979', 'Prestwick3_000979', 'OZAGREL [WHO-DD]', 'SCHEMBL4210', 'BSPBio_001017', 'BPBio1_001119', 'GTPL9866', 'OKY046', 'DTXSID6048547', 'CHEBI:92359', 'CHEBI:134938', 'SHZKQBHERIJWAO-AATRIKPKSA-N', 'HMS2089O14', 'HMS3649M21', 'HMS3884N21', '3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2E-PROPENOIC ACID', 'BCP12147', 'EX-A5744', 'HY-B0428', 'BDBM50017896', 's2496', 'AKOS015889403', 'AC-2080', 'CCG-266782', 'DB12017', 'NCGC00025195-02', 'AS-71327', 'LS-14195', 'SBI-0207081.P001', 'AB00514722', 'NS00068113', 'SW197369-5', '3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'D08327', '(E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)', 'AB00514722-10', 'AB00514722-12', 'AB00514722-13', 'AB00514722_14', 'AB00514722_15', '(E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'Q-100843', 'Q7116436', 'SR-01000597793-8', '3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'BRD-K19525698-003-01-1', 'BRD-K53061490-003-03-0', '(2E)-3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]ACRYLIC ACID', '(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid', '(E)-3-[P-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2-PROPENOIC ACID', '4-(1H-Imidazole-1-ylmethyl)benzenepropenoic acid', '(E)-3-[4-(1H-Imidiazol-1-ylmethyl)phenyl]-2-propenic acid', '78712-43-3', 'Ozagrel (hydrochloride)', 'ozagrel hydrochloride', 'OZAGREL HCl', '74003-18-2', 'OKY 046', '(E)-3-(4-((1H-Imidazol-1-yl)methyl)phenyl)acrylic acid hydrochloride', 'DTXSID9045506', 'CHEBI:31954', 'W222U960HS', '(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride', 'CHEMBL542549', 'DTXCID7025506', '(2E)-3-[4-(1H-Imidazol-1-ylmethyl)phenyl]-2-propenoic acid hydrochloride', 'SMR000469164', 'SR-01000597793', 'OKY-046 hydrochloride;Xanbon', 'OKY 046;Ozagrel hydrochloride', 'UNII-W222U960HS', '(2E)-3-(4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL)-2-PROPENOIC ACID HYDROCHLORIDE', '(E)-3-(4-(1H-Imidazol-1-ylmethyl)phenyl)-2-propenoic acid hydrochloride', 'OKY046 hydrochloride', 'CPD000469164', 'NCGC00016937-01', 'CAS-78712-43-3', 'OKY-046 HCl', 'SCHEMBL36182', 'SCHEMBL36183', 'Ozagrel hydrochloride- Bio-X', 'MLS001401435', 'MLS002222319', 'HY-B0428B', 'HMS1571C19', 'HMS3412F19', 'HMS3676F19', 'OZAGREL HYDROCHLORIDE [MI]', 'BCP09493', 'Tox21_110693', 's2067', 'AKOS015895402', 'OZAGREL HYDROCHLORIDE [WHO-DD]', 'Tox21_110693_1', 'CCG-100969', 'NC00219', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, monohydrochloride, (E)-', 'NCGC00025195-06', 'BO164219', 'DS-11967', 'LS-14196', 'CS-0013156', 'O0419', 'SW197369-4', 'SR-01000597793-1', 'SR-01000597793-4', 'Q27114733', 'trans-4-[(1-Imidazolyl)methyl]cinnamic Acid Hydrochloride', '(E)-3-[4-(Imidazol-1-ylmethyl)phenyl]propenoic Acid Hydrochloride', '(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid hydrochloride', 'OKY-046 (hydrochloride)', 'ozagrel', 'Ozagrel (hydrochloride)', '78712-43-3']	228.089878	1.91978	positive	mcebio	pluskal_mce_1D3_B24_id
FJLBFSROUSIWMA-UHFFFAOYSA-N	FJLBFSROUSIWMA	CC(C)(C(=O)c1cnccc1)c1cnccc1	CC(C)(C(=O)c1cnccc1)c1cnccc1	metyrapone	['metyrapone', '54-36-4', '2-Methyl-1,2-di-3-pyridyl-1-propanone', 'Metopirone', 'Methopyrapone', 'Metopiron', 'Methapyrapone', 'Methopirapone', 'Methopyrinine', 'Methopyrone', 'Metopyrone', 'Metyrapon', 'Methbipyranone', 'Mepyrapone', 'Metroprione', 'Metapirone', 'Metirapona', 'Metyraponum', 'Metapyron', '2-methyl-1,2-dipyridin-3-ylpropan-1-one', '1-Propanone, 2-methyl-1,2-di-3-pyridinyl-', 'Su 4885', 'Metyraponum [INN-Latin]', 'Metirapona [INN-Spanish]', '2-Methyl-1,2-di-3-pyridinyl-1-propanone', '2-Methyl-1,2-bis(3-pyridyl)-1-propanone', 'NSC 25265', 'NSC-25265', '2-methyl-1,2-di(pyridin-3-yl)propan-1-one', 'HSDB 2500', '1,2-Di-3-pyridyl-2-methyl-1-propanone', 'UNII-ZS9KD92H6V', '1-Propanone, 2-methyl-1,2-di-3-pyridyl-', 'EINECS 200-206-2', 'ZS9KD92H6V', 'DTXSID1023314', 'CHEBI:44241', '1-Propanone, 1,2-di-3-pyridyl-2-methyl-', '2-methyl-1,2-bis(pyridin-3-yl)propan-1-one', 'CHEMBL934', 'DTXCID803314', '2-methyl-1,2-dipyridin-3-yl-propan-1-one', 'NSC25265', 'Metyrapone [USAN:USP:INN:BAN:JAN]', 'CAS-54-36-4', 'NCGC00016242-01', 'Metyraponum (INN-Latin)', 'Metirapona (INN-Spanish)', 'METYRAPONE (MART.)', 'METYRAPONE [MART.]', 'METYRAPONE (USP-RS)', 'METYRAPONE [USP-RS]', 'MYT', 'METYRAPONE (USP MONOGRAPH)', 'METYRAPONE [USP MONOGRAPH]', 'Metyrapone (USAN:USP:INN:BAN:JAN)', 'SMR000059134', 'METOPIRONE (TN)', 'METYRAPONE [MI]', 'METYRAPONE [INN]', 'METYRAPONE [JAN]', '2-methyl-1,2-bis(3-pyridyl)propan-1-one', 'Prestwick0_000904', 'Prestwick1_000904', 'Prestwick2_000904', 'Prestwick3_000904', 'METYRAPONE [HSDB]', 'METYRAPONE [USAN]', 'METYRAPONE [VANDF]', 'METYRAPONE [WHO-DD]', 'BIDD:PXR0082', 'BSPBio_000748', 'MLS001066377', 'MLS001335881', 'MLS001335882', 'SCHEMBL637432', 'SPBio_002947', '1-Propanone,2-di-3-pyridyl-', 'AMY832', 'BPBio1_000824', 'GTPL5224', 'Metyrapone (JP17/USP/INN)', 'METYRAPONE [ORANGE BOOK]', '1-Propanone,2-di-3-pyridinyl-', 'V04CD01', 'HMS1570F10', 'HMS2094I07', 'HMS2097F10', 'HMS2235E16', 'HMS3259O05', 'HMS3371B16', 'HMS3714F10', 'HMS3742E21', 'HMS3869K13', 'Pharmakon1600-01506014', 'BCP19099', 'EX-A1403', 'HY-B1232', 'Tox21_110323', 'BDBM50028166', 'MFCD00006397', 'NSC760076', 's5416', 'AKOS015919707', 'Metyrapone, >=98% (HPLC), solid', 'Tox21_110323_1', 'CCG-213598', 'CS-4879', 'DB01011', 'NC00462', 'NSC-760076', 'NCGC00016242-02', 'NCGC00016242-03', 'NCGC00016242-05', 'NCGC00161837-01', 'AS-56195', 'AB00513955', 'EU-0009322', 'FT-0603230', 'NS00010555', 'Su-4885; Su 4885; Su4885', '2-Methyl-1,2-di(3-pyridinyl)-1-propanone #', 'C07205', 'D00410', 'D70339', '2-Methyl-1,2-di-3-pyridyl-1-propanone, 96%', 'AB00513955_07', 'A830124', 'EN300-18532278', 'Q821641', 'SR-01000765398', '1-PROPANONE, 2-METHYL-1,2-DI-3-PYRIDINYL', 'SR-01000765398-2', 'BRD-K46862739-001-03-6', 'Z2289798161', 'Metyrapone, United States Pharmacopeia (USP) Reference Standard', 'DB-052546', 'Su-4885', 'metyrapone', 'Metyrapone', '54-36-4']	226.110613	2.527680000000001	positive	mcebio	pluskal_mce_1D3_B24_id
KOBHCUDVWOTEKO-VKHMYHEASA-N	KOBHCUDVWOTEKO	NC(=NCCC(N)C(=O)O)NO	NC(=NCC[C@H](N)C(=O)O)NO	nor-NOHA	"['nor-NOHA', '189302-40-7', '291758-32-2', 'Nomega-hydroxy-nor-L-arginine', 'N-Hydroxy-nor-arginine', 'N-Hydroxy-nor-L-arginine', '(2S)-2-amino-4-[[amino-(hydroxyamino)methylidene]amino]butanoic acid', 'NOR-N-OMEGA-HYDROXY-L-ARGININE', 'N-omega-Hydroxy-L-norarginine', 'U0F1149OFR', 'CHEMBL1234777', 'NNH', '(2S)-2-Amino-4-(((hydroxyamino)iminomethyl)amino)butanoic acid', 'J842.499C', '(2S)-4-[[Amino-(hydroxyamino)methylidene]amino]-2-azaniumylbutanoate', 'Butanoic acid, 2-amino-4-(((hydroxyamino)iminomethyl)amino)-, (S)-', 'N?-Hydroxy-nor-L-Arginine Dihydrochloride', 'UNII-U0F1149OFR', 'GTPL5091', ""N-omega'-Hydroxy-L-norarginine"", 'SCHEMBL4097591', ""nor-NOHA;L-2-Amino-4-(2'-hydroxyguanidino)-butyric acid;H-Nar(OH)-OH"", 'SCHEMBL17905716', 'DTXSID40332211', 'CHEBI:191070', 'KOBHCUDVWOTEKO-VKHMYHEASA-N', 'HMS3650A03', 'BDBM50008099', 'HSCI1_000281', 'AKOS006279536', 'N--Hydroxy-L-norarginine acetate salt', 'DB02381', 'N.OMEGA.-HYDROXY-NOR-L-ARGININE', 'N|O-Hydroxy-nor-L-Arginine Dihydrochloride', 'NS00068998', 'N-Omega-hydroxy-nor-L-arginine dihydrochloride', '(s)-2-amino-4-(3-hydroxyguanidino)butanoic acid', 'SR-01000946755', 'J-012212', 'SR-01000946755-1', 'Q27088086', ""(2S)-2-amino-4-(N'-hydroxycarbamimidamido)butanoic acid"", '(2S)-2-amino-4-[(E)-2-hydroxycarbamimidamido]butanoic acid', '(2S)-2-amino-4-{[amino(hydroxyamino)methylidene]amino}butanoic acid', 'Butanoic acid,2-amino-4-[[(hydroxyamino)iminomethyl]amino]-,(2S)-', 'Nomega-Hydroxy-nor-L-Arginine Dihydrochloride', 'Nomega-Hydroxynor-L-arginine', '2250019-93-1', 'nor-NOHA (monoacetate)', 'nor-NOHA monoacetate', 'AKOS032962868', 'HY-112885B', 'N-OMega-hydroxy-L-norarginineacetatesalt', 'MS-23368', 'CS-0121051', '(2S)-2-Amino-4-[[(hydroxyamino)iminomethyl]amino]butanoic acid monoacetate', '(S,E)-2-amino-4-((amino(hydroxyamino)methylene)amino)butanoic acid compound with acetic acid (1:1)', 'Nω-Hydroxy-nor-L-arginine (monoacetate)', 'nor-NOHA', 'nor-NOHA (monoacetate)', '2250019-93-1']"	176.09094	-1.918099999999999	missing	mcebio	pluskal_mce_1D3_B24_id
NSYZCCDSJNWWJL-YXOIYICCSA-N	NSYZCCDSJNWWJL	CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C	CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C	erythromycin ethylsuccinate	"['erythromycin ethylsuccinate', 'Pediamycin', 'Erythroped', '1264-62-6', 'EryPed', 'Wyamycin E', 'Erythromycin ethyl succinate', 'Erythrocin ethyl succinate', ""Erythromycin, 2'-(ethyl butanedioate)"", 'anamycin', 'arpimycin', 'Wyamycin', ""Erythromycin 2'-(ethyl succinate)"", 'ERY-PED', 'EES Granules', 'PEDIAMYCIN 400', 'EES (Antiobiotic)', 'E.E.S', 'Erythromycin, ethyl succinate', ""Erythromycin 2'-(ethyl butanedioate)"", 'E.E.S.', 'Esinol', 'HSDB 3075', 'Erythromycin, mono(ethyl succinate)', 'EINECS 215-033-8', 'NSC-756758', 'UNII-1014KSJ86F', 'BRN 0077638', 'DURAPAEDIAT', 'ERYLIQUID', 'REFKAS', 'MLS001074901', 'DTXSID4022993', 'CHEBI:31555', '1014KSJ86F', 'Erythromycin, mono(ethyl succinate) (ester)', 'Succinic acid, monoethyl ester, monoester with erythromycin', 'E.E.S 200', 'E.E.S 400', 'Erythromycin-ethyl succinate', 'DTXCID902993', '41342-53-4', '4-18-00-07416 (Beilstein Handbook Reference)', 'Erythromycin ethylsuccinate [USP:JAN]', 'NSC 756758', 'EES', 'E-Mycin E', 'ERYTHROMYCIN (AS ETHYL SUCCINATE)', 'SMR000058868', '4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate', 'ERYZOLE COMPONENT ERYTHROMYCIN ETHYLSUCCINATE', 'ERYTHROMYCIN ETHYLSUCCINATE COMPONENT OF ERYZOLE', 'PEDIAZOLE COMPONENT ERYTHROMYCIN ETHYLSUCCINATE', 'ERYTHROMYCIN ETHYLSUCCINATE COMPONENT OF PEDIAZOLE', 'Erythromycin ethylsuccinate (USP:JAN)', 'Eyrthromycin Ethyl Succinate', 'ERYTHROMYCIN ETHYLSUCCINATE (USP-RS)', 'ERYTHROMYCIN ETHYLSUCCINATE [USP-RS]', 'ERYTHROMYCIN ETHYL SUCCINATE (MART.)', 'ERYTHROMYCIN ETHYL SUCCINATE [MART.]', 'Erythromycin ethylsuccinate [JAN]', 'ERYTHROMYCIN ETHYLSUCCINATE (EP MONOGRAPH)', 'ERYTHROMYCIN ETHYLSUCCINATE (USP MONOGRAPH)', 'ERYTHROMYCIN ETHYLSUCCINATE [EP MONOGRAPH]', 'ERYTHROMYCIN ETHYLSUCCINATE [USP MONOGRAPH]', 'Ethylsuccinate, Erythromycin', 'STERILE ERYTHROMYCIN ETHYLSUCCINATE (USP MONOGRAPH)', 'STERILE ERYTHROMYCIN ETHYLSUCCINATE [USP MONOGRAPH]', 'Ethyl Succinate, Eyrthromycin', 'Succinate, Eyrthromycin Ethyl', 'Erythrocin W', 'NCGC00183038-01', 'E-Mycin-E', 'Eryped (TN)', 'Erythrocin W (TN)', 'E.E.S. 200', 'E.E.S. 400', 'Spectrum_001046', 'Spectrum2_000983', 'Spectrum3_000419', 'Spectrum4_000536', 'Spectrum5_000668', 'erythromycin-ethylsuccinate', 'SCHEMBL18259', 'BSPBio_001978', 'KBioGR_001171', 'KBioSS_001526', 'MLS000028651', 'MLS001076672', 'DivK1c_000764', 'SPECTRUM1500279', 'SPBio_001045', 'cid_443953', 'CHEMBL1200688', 'BDBM96262', 'E.E.S. (TN)', 'HMS502G06', 'KBio1_000764', 'KBio2_001526', 'KBio2_004094', 'KBio2_006662', 'KBio3_001198', 'erythromycin mono(ethyl succinate)', 'NINDS_000764', 'Sterile erythromycin ethylsuccinate', 'HMS1923I21', 'HMS2091D03', 'Pharmakon1600-01500279', 'E.E.S400', 'HY-B0957', ""2'-(Ethyl butanedioate)erythromycin"", 'Tox21_113497', 'CCG-40201', 'LMPK05000001', 'MFCD00084692', 'NSC756758', 's4060', 'AKOS008145410', 'CS-4434', 'Erythromycin ethylsuccinate (JP17/USP)', 'ERYTHROMYCIN ETHYLSUCCINATE [MI]', 'IDI1_000764', 'NCGC00021382-03', 'ERYTHROMYCIN ETHYLSUCCINATE [HSDB]', 'CAS-1264-62-6', 'ERYTHROMYCIN ETHYLSUCCINATE [VANDF]', 'SBI-0051367.P003', 'ERYTHROMYCIN ETHYLSUCCINATE [WHO-DD]', 'ERYTHROMYCIN ETHYLSUCCINATE [WHO-IP]', 'D01361', 'AB00051980_11', 'AB00051980_12', 'ERYTHROMYCIN ETHYLSUCCINATE [ORANGE BOOK]', 'A805556', 'ERYTHROMYCINI ETHYLSUCCINAS [WHO-IP LATIN]', 'SR-05000001617', 'SR-05000001617-1', 'Q27114406', 'Erythromycin ethylsuccinate for impurity P identification', 'succinic acid, ethyl ester, monoester with erythromycin', 'Z608353986', '(2R,3S,4S,5R,6R,8R,10R,11R,12S,13R)-5-(3,4,6-Trideoxy-2-O-(3-ethoxycarbonylpropanoyl)-3-dimethylamino-beta-D-xylo-hexopyranosyloxy)-3-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-6,11,12-trihydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecan-13-olide', '(2S,3R,4S,6R)-4-(dimethylamino)-2-(((3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl)oxy)-6-methyltetrahydro-2H-pyran-3-yl ethyl butanedioate', '(2S,3R,4S,6R)-4-(dimethylamino)-2-(((3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-6-yl)oxy)-6-methyltetrahydro-2H-pyran-3-yl ethyl succinate', '(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((2- ethyl butanedioate -3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione', 'O4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-tetrahydropyran-3-yl] O1-ethyl butanedioate', 'Erythromycin A Ethylsuccinate', 'succinicacid,monoethylester,monoesterwitherythromycin', 'ERITHROMYCIN ETHYL SUCCINATE', 'oxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate', '4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-di', 'Erythromycin ethyl succinate; EES', 'erythromycin ethylsuccinate', 'Erythromycin Ethylsuccinate', '1264-62-6']"	861.508585	2.679800000000008	both	mcebio	pluskal_mce_1D3_B24_id
YJEFCZJZEASKIO-UHFFFAOYSA-N	YJEFCZJZEASKIO	CCOc1c2CN(c3cc(F)c(CC(=O)O)cc3)C(=O)c2c(OCC)c2ccccc12	CCOc1c2CN(c3cc(F)c(CC(=O)O)cc3)C(=O)c2c(OCC)c2ccccc12	GSK726701A	['GSK726701A', '945721-87-9', 'CHEMBL4229058', '{4-[4,9-Bis(ethyloxy)-1-oxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl]-2-fluorophenyl}acetic acid', '2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid', '(4-(4,9-bis(ethyloxy)-1-oxo-1,3-dihydro-2H-benzo(f)isoindol-2-yl)-2-fluorophenyl)acetic acid', 'SCHEMBL2295041', 'YJEFCZJZEASKIO-UHFFFAOYSA-N', 'BDBM50461449', 'AKOS040733327', 'MS-27434', 'HY-112152', 'CS-0043495', 'G16474', 'GSK726701A', 'GSK726701A', '945721-87-9']	423.148201	2.665820000000001	positive	mcebio	pluskal_mce_1D3_C1_id
ZDAZUJBASMCUAK-UHFFFAOYSA-N	ZDAZUJBASMCUAK	O=C(NCCc1c[nH]c2ccccc12)c1cnccc1	O=C(NCCc1c[nH]c2ccccc12)c1cnccc1	Nicotredole	['Nicotredole', '29876-14-0', 'N-(2-(1H-Indol-3-yl)ethyl)nicotinamide', 'Nicotredole [INN]', 'N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide', 'N-(2-Indol-3-ylethyl)nicotinamide', 'NSC-138472', '0F1T12OCLX', 'N-[2-(1H-indol-3-yl)ethyl]nicotinamide', 'MLS000099033', 'Tryptamide', 'DTXSID8045698', 'NCGC00061506-02', 'SMR000070447', 'DTXCID6025698', 'N-Nicotinoyltryptamide', 'N-3-Pyridoyltryptamine', 'CAS-29876-14-0', 'N-nicotinoyltryptamine', 'UNII-0F1T12OCLX', 'N-(2-(3-Indolyl)ethyl)-nicotinamide', 'NSC 138472', 'BRN 0242441', 'N-(2-(1H-Indol-3-yl)ethyl)-3-pyridinecarboxamide', '3-Pyridinecarboxamide, N-(2-(1H-indol-3-yl)ethyl)-', 'Nicotinamide, N-(2-indol-3-ylethyl)-', 'Maybridge3_005451', 'Opera_ID_1372', 'N-(3-pyridoyl)tryptamine', 'N-[2-(1H-Indol-3-yl)-ethyl]-nicotinamide', 'Oprea1_447719', 'Oprea1_761339', 'NICOTREDOLE [WHO-DD]', '5-22-10-00125 (Beilstein Handbook Reference)', 'SCHEMBL735897', 'CHEMBL1491339', 'ZDAZUJBASMCUAK-UHFFFAOYSA-N', 'HMS1446H17', 'HMS2234B18', 'HMS3370P19', 'HMS3430H08', 'Tox21_110977', 'CCG-55266', 'MFCD00841846', 'N-[2-(3-indolyl)ethyl]nicotinamide', 'NSC138472', 'STK126937', 'AKOS000554126', 'Tox21_110977_1', 'IDI1_016838', 'NCGC00061506-03', 'DS-13125', 'HY-137394', 'CS-0138307', 'NS00127144', '(1-PHENYL-1H-PYRAZOL-4-YL)ACETICACID', 'EN300-7364293', 'A876364', 'AF-833/36261002', 'SR-01000475655-3', 'N~3~-[2-(1H-INDOL-3-YL)ETHYL]NICOTINAMIDE', 'Q27236689', 'Z26395443', 'Nicotredole', 'Nicotredole', '29876-14-0']	265.121512	1.99756	positive	mcebio	pluskal_mce_1D3_C1_id
MCGROFKAAXXTBN-VIZOYTHASA-N	MCGROFKAAXXTBN	O=C(NN=Cc1cc([N+](=O)[O-])c(O)cc1)c1cc(O)cc(O)c1	O=C(N/N=C/c1cc([N+](=O)[O-])c(O)cc1)c1cc(O)cc(O)c1	Neuraminidase-IN-1	"['Neuraminidase-IN-1', '2379438-80-7', 'CHEMBL4517676', 'Benzoic acid, 3,5-dihydroxy-, (2E)-2-[(4-hydroxy-3-nitrophenyl)methylene]hydrazide', 'Compound Y-1', ""(E)-3,5-Dihydroxy-N'-(4-hydroxy-3-nitrobenzylidene)benzohydrazide"", '3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide', 'EX-A4075', 'MVN38807', 'AKOS040759449', 'MS-24680', 'HY-137334', 'CS-0137866', ""3,5-Dihydroxy-N'-(4-hydroxy-3-nitrobenzylidene)benzohydrazide"", '2485782-86-1', 'Neuraminidase-IN-1', 'Neuraminidase-IN-1', '2379438-80-7']"	317.064785	-0.4017600000000001	both	mcebio	pluskal_mce_1D3_C1_id
KKEYFWRCBNTPAC-UHFFFAOYSA-N	KKEYFWRCBNTPAC	O=C(O)c1ccc(C(=O)O)cc1	O=C(O)c1ccc(C(=O)O)cc1	TEREPHTHALIC ACID	['TEREPHTHALIC ACID', '100-21-0', 'p-Phthalic acid', '1,4-Benzenedicarboxylic acid', 'benzene-1,4-dicarboxylic acid', 'p-Dicarboxybenzene', 'p-Benzenedicarboxylic acid', 'p-Carboxybenzoic acid', 'Acide terephtalique', 'Tephthol', '1,4-dicarboxybenzene', 'para-Phthalic acid', 'Kyselina tereftalova', '4-Carboxybenzoic Acid', 'TA-33MP', 'WR 16262', 'NSC 36973', 'HSDB 834', 'TA 12', 'CCRIS 2786', 'p-Phthalate', 'UNII-6S7NKZ40BQ', 'EINECS 202-830-0', 'Kyselina terftalova', '6S7NKZ40BQ', 'BRN 1909333', 'DTXSID6026080', 'CHEBI:15702', 'AI3-16108', 'NSC-36973', 'Benzene-p-dicarboxylic acid', 'para-benzenedicarboxylic acid', 'DTXCID006080', 'EC 202-830-0', '4-09-00-03301 (Beilstein Handbook Reference)', 'MFCD00002558', 'Acide terephtalique [French]', 'Kyselina tereftalova [Czech]', 'CAS-100-21-0', 'terephtalic acid', 'P-Phthelate', 'P-Phthelic acid', 'UB7', 'p-Benzenedicarboxylate', 'terephthals&#xe4;ure', 'Benzene-p-dicarboxylate', 'p-Dicarboxybenzoic acid', 'P-PTHALIC ACID', 'benzene-1,4-dioic acid', 'WLN: QVR DVQ', 'Terephthalic acid, 97%', 'Terephthalic acid, 98%', 'Purified terephthalic acid', 'SCHEMBL1655', 'Benzene, p-dicarboxylic acid', 'BIDD:ER0245', '1,4-benzene dicarboxylic acid', 'TEREPHTHALIC ACID [MI]', 'CHEMBL1374420', 'TEREPHTHALIC ACID [HSDB]', 'Benzene, 1,4-Dicarboxylic acid', 'BCP06429', 'NSC36973', 'STR02759', 'Tox21_201659', 'Tox21_303229', 's6251', 'STL281856', 'Terephthalic acid, analytical standard', 'AKOS000119464', 'CS-W010814', 'HY-W010098', 'NCGC00091618-01', 'NCGC00091618-02', 'NCGC00091618-03', 'NCGC00257014-01', 'NCGC00259208-01', 'AC-10250', 'BP-21157', 'NS00003928', 'T0166', 'EN300-18042', 'C06337', 'G73905', 'Terephthalic acid, SAJ special grade, >=98.0%', 'A852800', 'AE-562/40217759', 'Q408984', 'Terephthalic acid, Vetec(TM) reagent grade, 98%', 'Z57127536', '211863-90-0', 'TEREPHTHALIC-CARBOXY-13C2 ACID', 'tere-Phthalic Acid (Sublimed)', 'p-Dicarboxybenzene p-Phthalic acid', 'FT-0674866', 'FT-0773240', 'TEREPHTHALIC ACID', 'Terephthalic acid', '100-21-0']	166.026609	0.97358	negative	mcebio	pluskal_mce_1D3_C1_id
IHUNBGSDBOWDMA-AQFIFDHZSA-N	IHUNBGSDBOWDMA	COc1c(C)c(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1	COc1c(C)c(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1	Acitretin	['Acitretin', '55079-83-9', 'Etretin', 'Soriatane', 'Neotigason', 'Acitretine', 'all-trans-Acitretin', 'Retinoid etretin', 'Ro 10-1670', 'Acitretina', 'Acitretinum', '(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid', 'TMMP', 'Acitretinum [Latin]', 'Ro 10-1670/000', 'Soriatane CK', '54757-46-9', '(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid', 'CCRIS 5534', 'CHEBI:50173', 'HSDB 7187', 'all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid', 'EINECS 259-474-4', 'UNII-LCH760E9T7', '9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid', 'LCH760E9T7', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (all-E)-', 'DTXSID6022553', '9-cis Acitretin', 'Ro-101670000', 'Ro-10-1670/000', 'U0279', '13-CIS-ACITRETIN-D3', 'DTXCID902553', 'CHEBI:50172', 'Acitretin [USAN:USP:INN:BAN]', 'Acitretinum (Latin)', '2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-, (all-E)-', 'NCGC00163127-02', 'Acitretine [French]', 'Acitretina [Spanish]', 'ACITRETIN (MART.)', 'ACITRETIN [MART.]', 'ACITRETIN (USP-RS)', 'ACITRETIN [USP-RS]', 'Acitretin 100 microg/mL in Acetonitrile:Acetone', '(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid', 'Acetretin', 'ACITRETIN (EP MONOGRAPH)', 'ACITRETIN (USP IMPURITY)', 'ACITRETIN [EP MONOGRAPH]', 'ACITRETIN [USP IMPURITY]', 'ACITRETIN (USP MONOGRAPH)', 'ACITRETIN [USP MONOGRAPH]', 'Acitretin (USAN:USP:INN:BAN)', 'Soriatane (TN)', 'Ro-10-1670', 'Isoacitretin;Ro 13-7652', 'all-trans-Etretin', '13-is Acitretin', 'Acitretin,(S)', 'Acitretin- Bio-X', '419534-31-9', 'Acitretin; (all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid', 'Acitretin (USP/INN)', 'ACITRETIN [INN]', 'ACITRETIN [MI]', 'ACITRETIN [HSDB]', 'ACITRETIN [USAN]', 'Spectrum5_002065', 'ACITRETIN [VANDF]', 'ACITRETIN [WHO-DD]', 'SCHEMBL3759', 'CHEMBL1131', 'MLS001076667', 'BIDD:GT0617', 'GTPL7598', 'ACITRETIN [ORANGE BOOK]', 'D05BB02', 'BCPP000437', 'HMS2234L17', 'HMS3259J12', 'HMS3714E17', 'Trimethylmethoxyphenyl-retinoic acid', 'Acitretin, >=98.0% (HPLC)', 'HY-B0107', 'Tox21_112012', 'BDBM50088429', 'MFCD00866632', 's1368', 'AKOS015889991', 'AC-4702', 'BCP9000229', 'CCG-220668', 'CS-1855', 'DB00459', 'KS-5246', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-', 'NCGC00163127-01', 'NCGC00163127-03', '(2E,4E,6E,8E)-3,7-dimethyl-9-[2,3,6-trimethyl-4-(methyloxy)phenyl]nona-2,4,6,8-tetraenoic acid', '(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid', '1ST40189', 'AS-12644', 'BA164136', 'SMR000499573', 'CAS-55079-83-9', 'CS-0368934', 'NS00002571', 'SW199134-2', 'C75579', 'D02754', 'EN300-117242', 'AB00698376-08', 'AB00698376_09', 'EN300-1273239', 'A830475', 'Q341500', 'SR-01000763200', 'SR-01000763200-3', 'BRD-K90699611-001-01-4', 'Acitretin, British Pharmacopoeia (BP) Reference Standard', 'Z2312273468', 'Acitretin, European Pharmacopoeia (EP) Reference Standard', 'Acitretin, United States Pharmacopeia (USP) Reference Standard', 'Acitretin, Pharmaceutical Secondary Standard; Certified Reference Material', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2E,4E,6E,8E)-', '9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid', 'STL565770', 'Acitretin', 'Acitretin', '55079-83-9']	326.188195	4.485810000000003	positive	mcebio	pluskal_mce_1D3_C1_id
AXWRAIIIBRLXBP-UHFFFAOYSA-N	AXWRAIIIBRLXBP	O=C(c1cc2c(CCCCC2)s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	O=C(c1cc2c(CCCCC2)s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	GSK1702934A	['GSK1702934A', '924377-85-5', 'GSK 1702934A', 'GSK-1702934A', '1-(1-(5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl)-1H-benzo[d]- imidazole-2(3H)-one', '3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one', 'CHEMBL4576320', 'SCHEMBL21045924', 'GTPL10278', 'DTXSID701336582', 'AKOS033219750', 'CCG-318706', 'MS-26662', 'HY-111098', 'CS-0034214', 'G13531', 'Z126939448', 'J3.648.055F', '1,3-Dihydro-1-[1-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)carbonyl]-4-piperidinyl]-2H-benzimidazol-2-one', '1-(1-(5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophene-2-ylcarbonyl)-4-piperidinyl)-1H-benzoimidazole-2(3H)-one', 'GSK1702934A', 'GSK1702934A', '924377-85-5']	395.166748	4.444640000000003	positive	mcebio	pluskal_mce_1D3_C1_id
VJQALSOBHVEJQM-UHFFFAOYSA-N	VJQALSOBHVEJQM	COCCOC1CCC(Nc2cc(=O)n(C)c3c2cc(-c2cncs2)cc3)CC1	COCCOC1CCC(Nc2cc(=O)n(C)c3c2cc(-c2cncs2)cc3)CC1	CD38 inhibitor 1	['CD38 inhibitor 1', '1700637-55-3', 'CD38-IN-78c', '4-((trans-4-(2-Methoxyethoxy)cyclohexyl)amino)-1-methyl-6-(thiazol-5-yl)quinolin-2(1H)-one', 'CHEMBL3426034', '4-[[trans-4-(2-Methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(5-thiazolyl)-2(1H)-quinolinone', '4-(((1r,4r)-4-(2-Methoxyethoxy)cyclohexyl)amino)-1-methyl-6-(thiazol-5-yl)quinolin-2(1H)-one', 'compound 78c', '4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one', '4-{[4-(2-methoxyethoxy)cyclohexyl]amino}-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one', 'MDK-7553', 'CD38 INHIBITOR', 'TC ADPRC 78c', 'CD38i 78c', 'CD38 inhibitor compound 78c', 'SCHEMBL23117444', 'SCHEMBL23117445', 'DTXSID601336660', 'BCP31569', 'EX-A3980', 'CD38 inhibitor 1 (compound 78c)', 'BDBM50086433', 'MFCD32062812', 's8960', 'AKOS040741523', 'BS-46107', 'SY325926', 'HY-123999', 'CS-0088250', 'E85684', 'A937772', '4-((4-(2-methoxyethoxy)cyclohexyl)amino)-1-methyl-6-(thiazol-5-yl)quinolin-2(1H)-one', '4-[[trans-4-(2-Methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(5-thiazolyl)quinolin-2(1H)-one', 'J3.552.712E', '4-[[4beta-(2-Methoxyethoxy)cyclohexane-1alpha-yl]amino]-1-methyl-6-(thiazole-5-yl)quinoline-2(1H)-one', 'CD38 inhibitor 1', 'CD38 inhibitor 1', '1700637-55-3']	413.177313	3.7589400000000026	both	mcebio	pluskal_mce_1D3_C1_id
BPYKTIZUTYGOLE-IFADSCNNSA-N	BPYKTIZUTYGOLE	C=CC1=C(C)C(=Cc2c(C)c(CCC(=O)O)c(Cc3c(CCC(=O)O)c(C)c(C=C4NC(=O)C(C)=C4C=C)[nH]3)[nH]2)NC1=O	C=CC1=C(C)/C(=C/c2c(C)c(CCC(=O)O)c(Cc3c(CCC(=O)O)c(C)c(/C=C4\NC(=O)C(C)=C4C=C)[nH]3)[nH]2)NC1=O	bilirubin	['bilirubin', '635-65-4', 'Hematoidin', 'Bilirubin IX-alpha', 'Hemetoidin', 'Cholerythrin', 'Bilirubin IX.alpha.', '3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid', 'Bilirubin IXalpha', 'MFCD00005499', 'RFM9X3LJ49', 'Bilibubin', '21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-', '(4z,15z)-bilirubin ix.alpha.', 'CHEBI:16990', 'Disodium bilirubinate IXalpha', 'NSC-26685', 'PHEOPHYTIN', '2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid', 'Biline-8,12-dipropionic acid, 1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-', '93891-87-3', '1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic acid', '3-(2-((3-(2-carboxyethyl)-4-methyl-5-((Z)-(3-methyl-5-oxo-4-vinyl-1H-pyrrol-2(5H)-ylidene)methyl)-1H-pyrrol-2-yl)methyl)-4-methyl-5-((Z)-(4-methyl-5-oxo-3-vinyl-1H-pyrrol-2(5H)-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid', 'Calcium bilirubinate', 'Basinite', 'EINECS 211-239-7', 'Bilirubin IX alpha', '21H-Biline-8,12-dipropanoic acid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-', 'NSC 26685', 'UNII-RFM9X3LJ49', 'BRN 0074376', 'Bilirubin test', 'AI3-23078', 'CCRIS 9347', 'bilirubin-IXalpha', 'bilirubin(Z,Z)', 'Bilirubin,(S)', '3-[5-[(Z)-(4-Ethenyl-3-Methyl-5-Oxidanylidene-Pyrrol-2-Ylidene)methyl]-2-[[5-[(Z)-(3-Ethenyl-4-Methyl-5-Oxidanylidene-Pyrrol-2-Ylidene)methyl]-3-(3-Hydroxy-3-Oxopropyl)-4-Methyl-1h-Pyrrol-2-Yl]methyl]-4-Methyl-1h-Pyrrol-3-Yl]propanoic Acid', 'EINECS 299-468-9', 'Bilirubin, 98%', 'Bilirubin (>90%)', '(Z,Z)-Bilirubin IXa', 'BILIRUBIN [MI]', 'Spectrum5_000410', 'bmse000627', 'BILIRUBIN [WHO-DD]', 'SCHEMBL19065', '(4Z,15Z)-Bilirubin IXa', 'BSPBio_002531', '5-26-15-00523 (Beilstein Handbook Reference)', 'SPECTRUM1500857', 'BILIRUBIN TEST [VANDF]', 'CHEMBL501680', 'GTPL4577', 'SCHEMBL5086205', 'DTXSID8060905', 'S00334a', 'BCP13520', 'HY-N0323', 'BDBM50442897', 'CCG-38548', 'HSCI1_000394', 's5116', 'STL564421', 'AKOS015895627', 'Bilirubin, purum, >=95.0% (UV)', 'SDCCGMLS-0066651.P001', 'NCGC00095645-01', '18422-02-1', '3-{2-({3-(2-Carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl}methyl)-4-methyl-5-[(Z)-(4-methyl-5-ox', 'AC-20194', 'AC-34137', 'Disodium 1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-2,17-divinyl-21H-biline-8,12-dipropionate', 'CS-0008888', 'NS00014797', '-ylidene)methyl)-1H-pyrrol-2-yl)methyl)-4-', '-(3-methyl-5-oxo-4-vinyl-1H-pyrrol-2(5H)', 'B-2500', 'B-2501', 'C00486', 'methyl-5-((Z)-(4-methyl-5-oxo-3-vinyl-1H-', '3-(2-((3-(2-carboxyethyl)-4-methyl-5-((Z)', 'Bilirubin, >=98% (EmM/453 = 60), powder', 'Q104219', 'SR-05000002757', 'SR-05000002757-1', 'pyrrol-2(5H)-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid', '1,3,6,7-TETRAMETHYL-4,5-DICARBOXYETHYL-2,8-DIVINYL-(B-13)-DIHYDROBILENONE', '1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-Biline-8,12-dipropionate', '1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-Biline-8,12-dipropionic acid', '2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-Biline-8,12-dipropanoate', '2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid', '21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-, calcium salt', '21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-, disodium salt', '3,18-diethenyl-2,7,13,17-tetramethyl-1,19-dioxo-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid', '3-(2-((3-(2-carboxyethyl)-4-methyl-5-((3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-2-yl)methyl)-4-methyl-5-((4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-3-yl)propanoate', '3-(2-((3-(2-carboxyethyl)-4-methyl-5-((3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-2-yl)methyl)-4-methyl-5-((4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid', '3-(2-((3-(2-carboxyethyl)-4-methyl-5-((Z)-(3-methyl-5-oxo-4-vinyl-1H-pyrrol-2(5H)-ylidene)methyl)-1H-pyrrol-2-yl)methyl)-4-methyl-5-((Z)-(4-methyl-5-oxo-3-vinyl-1H-pyrrol-2(5H)-ylidene)methyl)-1H-pyrr', '3-(2-((3-(2-carboxyethyl)-4-methyl-5-((Z)-(3-methyl-5-oxo-4-vinyl-1H-pyrrol-2(5H)-ylidene)methyl)-1H-pyrrol-2-yl)methyl)-4-methyl-5-((Z)-(4-methyl-5-oxo-3-vinyl-1H-pyrrol-2(5H)-ylidene)methyl)-1H-pyrrol-3-yl)propanoicacid', '3-(2-((3-(2-Carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl)methyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene', '3-(2-((3-(2-Carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl)methyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene #', '3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid', '3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid', '3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoate', '3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid', '3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoate', '3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid', '3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoicacid', '3-[2-[3-(2-Carboxy-ethyl)-4-methyl-5-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-pyrrol-2-ylidenemethyl)-1H-pyrrol-2-ylmethyl]-4-methyl-5-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-pyrrol-2-ylidenemethyl)-1H-pyrrol-', '3Q9', '8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ac-1,19(21H,24H)-dione', 'Bilirubin: 21H-Biline-8,12-dipropanoicacid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-,', 'ALBB-030171', 'bilirubin', 'Bilirubin', '635-65-4']	584.263485	4.093560000000002	missing	mcebio	pluskal_mce_1D3_C1_id
RKLNONIVDFXQRX-UHFFFAOYSA-N	RKLNONIVDFXQRX	O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1	bromperidol	"['bromperidol', '10457-90-6', 'Impromen', 'Bromoperidol', '4-(4-(4-bromophenyl)-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one', 'R 11333', '4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one', 'NSC-759275', ""4-(4-(4-Bromophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone"", ""4-(4-(p-Bromophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone"", 'R 11,333', 'LYH6F7I22E', '4-[4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone', 'DTXSID0022690', 'Tesoprel', 'R-11333', '1-Butanone, 4-(4-(4-bromophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-', '4-(4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone', 'NCGC00016692-01', 'Azurene', 'CAS-10457-90-6', '4-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one', ""BUTYROPHENONE, 4-(4-(p-BROMOPHENYL)-4-HYDROXYPIPERIDINO)-4'-FLUORO-"", 'C21H23BrFNO2', 'DTXCID102690', 'Bromperidolum', 'Bromperidolum [INN-Latin]', '1-Butanone, 4-[4-(4-bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-', ""4-[4-(p-Bromophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone;4-[4-(p-Bromophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone"", 'SR-05000001811', 'EINECS 233-943-3', 'UNII-LYH6F7I22E', 'CC 2489', 'BRN 1552256', 'Impromen (TN)', 'Bromperidol [USAN:INN:BAN:JAN]', 'Prestwick_781', 'BROMPERIDOL [MI]', ""4-(4-(p-Bromophenyl)-4-hydroxypiperidinol)-4'-fluorobutyrophenone"", 'Prestwick0_000509', 'Prestwick1_000509', 'Prestwick2_000509', 'Prestwick3_000509', 'BROMPERIDOL [INN]', 'BROMPERIDOL [JAN]', 'BROMPERIDOL [USAN]', 'BROMPERIDOL [MART.]', 'SCHEMBL43755', 'BROMPERIDOL [WHO-DD]', 'BSPBio_000437', '5-21-02-00382 (Beilstein Handbook Reference)', 'MLS002153852', 'CHEMBL28218', 'SPBio_002358', 'Bromperidol (JAN/USAN/INN)', 'BPBio1_000481', 'BDBM81484', 'CHEBI:31305', 'BROMPERIDOL [EP MONOGRAPH]', 'HMS1569F19', 'HMS2093J06', 'HMS2096F19', 'HMS2230O05', 'HMS3370C12', 'HMS3713F19', 'Pharmakon1600-01505972', 'CAS_2448', 'HY-B0901', 'NSC_2448', 'Tox21_110565', 'NSC759275', 'PDSP1_001125', 'PDSP2_001109', 'AKOS015914052', 'Tox21_110565_1', 'CCG-213579', 'DB12401', 'NSC 759275', 'NCGC00016692-02', 'NCGC00016692-05', 'NCGC00179558-01', 'MS-27369', 'SMR001233211', 'SBI-0206864.P001', 'DB-040551', 'NS00002733', 'D01101', 'F85189', 'A896205', 'EN300-19767176', 'L000662', 'J-001195', 'Q4973749', 'SR-05000001811-1', 'SR-05000001811-3', 'BRD-K78643075-001-03-3', 'BRD-K78643075-001-06-6', 'BROMPERIDOL DECANOATE IMPURITY G [EP IMPURITY]', 'Bromperidol, European Pharmacopoeia (EP) Reference Standard', '1-Butanone, 4-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-', '4-[4-(4-Bromo-phenyl)-4-hydroxy-piperidin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one', '4-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one', 'Bromperidol; 4-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one', 'FT-0630383', 'R-11333R-11333', 'bromperidol', 'Bromperidol', '10457-90-6']"	419.089619	4.425280000000003	positive	mcebio	pluskal_mce_1D3_C1_id
ISHXLNHNDMZNMC-VTKCIJPMSA-N	ISHXLNHNDMZNMC	C#CC1(O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC	Norelgestromin	['Norelgestromin', '53016-31-2', 'anti-Norelgestromin', '((E)-Norelgestromin)', 'Norelgestromin, (E)-', 'UM2XKY25DH', 'Norgestimate metabolite Norelgestromin', '(E)-17-Deacetylnorgestimate', '74183-55-4', '17-Deacetylnorgestimate, (E)-', '17-Desacetyl Norgestimate', 'UNII-UM2XKY25DH', 'Norgestimate impurity C [EP]', 'Ortho Evra', 'RWJ-10553', 'Deacetylnorgestimate', '(3E)-13beta-Ethyl-3-(hydroxyimino)-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol', '18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, oxime, (3E,17alpha)-', '(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol', 'DTXSID9046788', '(3E)-17-Deacetylnorgestimate', 'NCGC00168787-01', '17-Deacetyl norgestimate;17-Deacylnorgestimate', 'Norelgestromin (USP/INN)', 'SCHEMBL3163347', 'CHEMBL1200807', 'DTXCID7026788', '(17ALPHA)-13-ETHYL-17-HYDROXY-18,19-DINORPREGN-4-EN-20-YN-3-ONE OXIME', 'CHEBI:135398', 'HY-G0018', 'Tox21_112647', 'BDBM50103633', 'AKOS015917579', 'NCGC00485891-01', 'CAS-53016-31-2', 'NORGESTIMATE IMPURITY C [EP IMPURITY]', 'D05205', '(3E)-13.BETA.-ETHYL-3-(HYDROXYIMINO)-18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-17-OL', '(8R,9S,10R,13S,14S,17R,E)-13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one oxime', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, OXIME, (3E,17.ALPHA.)-', '17-Deacetylnorgestimate', '17-Deacetyl norgestimate; 17-Deacylnorgestimate', 'Norelgestromin', 'Norgestimate metabolite Norelgestromin', '53016-31-2']	327.219829	4.143700000000004	positive	mcebio	pluskal_mce_1D3_C1_id
KVWWTCSJLGHLRM-UHFFFAOYSA-N	KVWWTCSJLGHLRM	COc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)cc1	COc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)cc1	16673-34-0	['16673-34-0', '5-Chloro-2-methoxy-N-(4-sulfamoylphenethyl)benzamide', '5-Chloro-2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide', 'NLRP3 Inflammasome Inhibitor I', 'Glibenclamide Impurity A', '4-[2-(5-Chloro-2-methoxybenzamido)ethyl]benzene Sulfonamide', '8TF6P2NUB5', 'NLRP3-IN-2', '4-[2-(5-Chloro-2-methoxybenzamido)ethyl]phenylsulphonamide', 'CHEMBL3188223', 'DTXSID1057660', '4-[2-(5-Chloro-2-methoxybenzamido)ethyl]phenylsulfonamide', '4-[2-(2-Methoxy-5-chlorobenzamido)ethyl]benzene sulfonamide', '4-(2-(5-CHLORO-2-METHOXYBENZAMIDO)ETHYL)PHENYLSULFONAMIDE', 'N-(2-(4-sulfamoyl)phenyl)ethyl-5-chloro-2-methoxybenzamide', 'Benzamide, N-(2-(4-(aminosulfonyl)phenyl)ethyl)-5-chloro-2-methoxy-', 'C16H17ClN2O4S', 'SR-01000945190', 'Benzamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-5-chloro-2-methoxy-', 'Glibenclamide Imp. A (EP); Glyburide USP Related Compound A; Glyburide USP RC A; 5-Chloro-2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide; Glyburide Related Compound A; Glibenclamide Impurity A', 'EINECS 240-722-5', 'N-(2-(4-(Aminosulphonyl)phenyl)ethyl)-5-chloro-2-methoxybenzamide', 'UNII-8TF6P2NUB5', '5-Chloro-N-(p-sulfamoylphenethyl)-o-anisamide', 'EC 240-722-5', 'Oprea1_786605', 'Oprea1_846330', 'IFLab1_000209', 'SCHEMBL8993421', 'DTXCID8031449', 'HMS1412J11', 'BCP13822', 'Tox21_113826', 'BDBM50505856', 'MFCD00193756', 's3680', 'STK039139', 'AKOS000592467', 'CCG-268277', 'CS-W011798', 'HY-W011082', 'SB83716', 'Glibenclamide impurity A (4-(2-(5-Chloro-2-methoxybenzamido)ethyl)phenylsulfonamide)', 'IDI1_008428', 'NCGC00253706-01', 'NCGC00253706-02', 'AC-18743', 'AS-16506', 'CAS-16673-34-0', 'DB-043663', 'NS00005125', 'E79066', 'A852220', 'EN300-17995403', 'SR-01000945190-1', 'SR-01000945190-2', 'W-107916', '5-Chloro-2-methoxy-N-(4-sulfamoylphenethyl)-benzamide', '5-chloro-2-methoxy-N-(4-sulfamoylphenethyl_benzamide', 'Z30856370', 'O-ANISAMIDE, 5-CHLORO-N-(P-SULFAMOYLPHENETHYL)-', '4-[2-(5-Chloro-2-Methoxybenzamido)Ethyl]Benzenesulfonamide', '5-chloro-2-methoxy-N-[2-(4-sulfamoyl-phenyl) ethyl]-benzamide', 'p-(2-{5-chloro-2-methoxybenzamido}ethyl)-benzene sulfonamide', '5-Chloro-2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, 95%', 'Glibenclamide impurity A, European Pharmacopoeia (EP) Reference Standard', '4-(2-(2-METHOXY-5-CHLOROBENZENE-1-CARBOXAMIDO)ETHYL)BENZENESULFONAMIDE', '4-(2-(5-Chloro-2-methoxybenzamido)ethyl)benzenesulfamide', 'DK-1', 'JC121', '16673-34-0 NLRP3i', 'FT-0637396', '5-chloro-2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]b', '4-[2-(5-Chloro-2-methoxybenzamido)ethyl] phenylsulphonamide', 'N~1~-[4-(aminosulfonyl)phenethyl]-5-chloro-2-methoxybenzamide', 'N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-5-chloro-2-methoxybenzamide', '4-[2-(5-Chloro-2-methoxybenzamido) ethyl] benzenesulfonamide; N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-5-chloro-2-methoxy-benzamide; 5-Chloro-N-(p-sulfamoylphenethyl)-o-anisamide; 4-[2-(2-Methoxy-5-chlorobenzene-1-carboxamido)ethyl]benzenesulfonamide', '16673-34-0', 'NLRP3-IN-2', '16673-34-0']	368.059756	1.2886600000000006	both	mcebio	pluskal_mce_1D3_C2_id
BVIAOQMSVZHOJM-UHFFFAOYSA-N	BVIAOQMSVZHOJM	CN(C)c1c2[nH]cnc2ncn1	CN(C)c1c2[nH]cnc2ncn1	6-dimethylaminopurine	['6-dimethylaminopurine', '938-55-6', 'N,N-dimethyl-7H-purin-6-amine', '6-(Dimethylamino)purine', 'N,N-Dimethyladenine', 'N6,N6-Dimethyladenine', '6-Dimethyladenine', 'N(6),N(6)-Dimethyladenine', 'Dimethyladenine', '1H-Purin-6-amine, N,N-dimethyl-', 'Adenine, N,N-dimethyl-', 'N,N-Dimethyl-9H-purin-6-amine', '6,6-Dimethyladenine', 'N,N-Dimethyl-6-aminopurine', '6-DMAP', '6-(dimethylamino)-Purine', 'Adenine, N6,N6-dimethyl-', 'Purine, 6-(dimethylamino)-', 'NSC 401568', 'N(6)-dimethyladenine', 'CHEBI:60281', '6-Dimethylamino-9H-purine', '649SA4S2CV', 'CHEMBL407391', 'N,N-dimethyl-1H-purin-6-amine', 'MFCD00005573', 'NSC-401568', '104245-07-0', 'n,n-dimethyl-adenine', 'Protein Kinase Inhibitor, DMAP', 'EINECS 213-344-3', 'UNII-649SA4S2CV', '42C', 'Adenine,N-dimethyl-', '6-Dimethylamine purine', 'Kinome_3442', 'Purine, 6-dimethylamino', 'N6,N6 -dimethyladenine', 'N6,N6-dimethyl-Adenine', 'Maybridge3_000221', 'Epitope ID:140948', 'AMIKACINSULFATE1:1.8', 'SCHEMBL152593', 'PU09', '1H-Purin-6-amine,N-dimethyl-', 'BDBM92422', 'DTXSID20239658', 'Dimethyl-(9H-purin-6-yl)-amine', 'HMS1431K01', '6-(Dimethylamino)purine, >=98%', 'N,N-Dimethyl-9H-purin-6-amine #', 'BBL036342', 'MFCD00079113', 'NSC401568', 's6088', 'STK370033', 'AKOS005445384', 'AKOS015850812', 'AKOS028109175', 'CS-W010844', 'DS-6256', 'HY-W010128', 'IDI1_011608', 'SY050761', '6-(Dimethylamino)purineN,N-Dimethyladenine', '9H-PURIN-6-AMINE, N,N-DIMETHYL-', 'D3894', 'NS00039689', 'EN300-63840', 'D-4800', 'T71480', 'A934230', 'Q15632695', 'N6,N6-Dimethyladenine; N,N-Dimethyl-9H-purin-6-amine', 'Z1258992637', 'N6,N6-Dimethyladenine ;  N,N-Dimethyl-9H-purin-6-amine', 'FT-0620814', '6-dimethylaminopurine', '6-(Dimethylamino)purine', '938-55-6']	163.085795	-0.3901300000000003	positive	mcebio	pluskal_mce_1D3_C2_id
UHTHHESEBZOYNR-UHFFFAOYSA-N	UHTHHESEBZOYNR	COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1	COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1	Vandetanib	['Vandetanib', '443913-73-3', 'Zactima', 'ZD6474', 'Caprelsa', 'N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine', 'vandetanib (zd6474)', 'ZD-6474', 'N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine', 'ZD 6474', 'GNF-PF-2188', 'ZD-64', 'NSC-744325', 'NSC-760766', 'CHEBI:49960', 'UNII-YO460OQ37K', 'YO460OQ37K', '338992-00-0', 'DTXSID1046681', 'HSDB 8198', 'AZD-6474', 'N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methyl-4-piperidinyl)methoxy)-4-quinazolinamine', 'CHEMBL24828', 'DTXCID9026681', 'MFCD07772346', 'N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinamine', 'NSC 744325', 'NSC 760766', 'Vandetanib [INN]', 'NCGC00167513-01', 'VANDETANIB (MART.)', 'VANDETANIB [MART.]', '4-(4-bromo-2-fluoroanilino)-6-methoxy-7-(1-methylpiperidin-4-ylmethoxy)quinazoline', '4-Quninazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-((1-methyl-4-piperidinyl)methoxy)-', '4-[(4-Bromo-2-fluorophenyl)amino]-6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazoline', 'C22H24BrFN4O2', '4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE', 'CAS-443913-73-3', 'Vandetanib (Zactima)', 'vandetanibum', '2ivu', 'Vandetanib [USAN:INN:BAN:JAN]', 'Caprelsa (TN)', '4-BROMO-2-FLUORO-N-((4E)-6-METHOXY-7-((1-METHYLPIPERIDIN-4-YL)METHOXY)QUINAZOLIN-4(1H)-YLIDENE)ANILINE', 'Vandetanib- Bio-X', 'CH 331', 'CH-331', 'Kinome_3316', 'VANDETANIB [MI]', 'VANDETANIB [JAN]', 'VANDETANIB [USAN]', 'VANDETANIB [VANDF]', 'BDBM21', 'SCHEMBL9044', 'VANDETANIB [WHO-DD]', 'MLS006011672', 'Vandetanib (JAN/USAN/INN)', 'AMY599', 'F9995-0087', 'GTPL5717', 'SCHEMBL21067679', 'VANDETANIB [ORANGE BOOK]', 'cid_3081361', 'AZD6474', 'EX-A422', 'L01XE12', 'UHTHHESEBZOYNR-UHFFFAOYSA-N', 'BCPP000023', 'HMS3244K03', 'HMS3244K04', 'HMS3244L03', 'HMS3654E11', 'HMS3672C07', 'BCP01925', 'Tox21_112511', '443913-73-3 (free base)', 'BDBM50595124', 'NSC744325', 'NSC760766', 'NSC800961', 's1046', 'AKOS015902350', 'Tox21_112511_1', 'AC-5251', 'CCG-269495', 'CS-0130', 'DB05294', 'NSC-800961', 'SB16919', '4-(4-Bromo-2-fluoroanilino)-6-methoxy-7-(1-methylpiperidin-4-yl)methoxyquinazoline', 'N-(4-bromo-2-fluoro-phenyl)-6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-amine', 'NCGC00167513-02', 'NCGC00167513-03', 'NCGC00167513-04', 'NCGC00167513-09', '(4-Bromo-2-fluoro-phenyl)-[6-methoxy-7-(1-methyl-piperidin-4-ylmethoxy)-quinazolin-4-yl]-amine', 'AS-11067', 'BV164508', 'HY-10260', 'SMR002530472', 'SY027438', 'NS00008846', 'SW218092-2', 'A25648', 'D06407', 'EN300-265835', 'V-9402', 'AB01273969-01', 'AB01273969-02', 'AB01273969_04', 'SR-00000000462', 'Q7914515', 'SR-00000000462-2', 'BRD-K77625799-001-01-0', 'Z2512943095', '4-QUINAZOLINAMINE, N-(4-BROMO-2-FLUOROPHENYL)-6-METHOXY-7-((1-METHYL-4- PIPERIDINYL)METHOXY)-', '4-QUINAZOLINAMINE, N-(4-BROMO-2-FLUOROPHENYL)-6-METHOXY-7-((1-METHYL-4-PIPERIDINYL)METHOXY)-', 'Quinazolin-4-amine, N-(4-bromo-2-fluorophenyl)-6-mthoxy-7-[(1-methyl-4-piperidinyl)methoxy]-', 'Vandetanib;7-((4-aminocyclohexyl)methoxy)-N-(4-bromo-2-fluorophenyl)-6-methoxyquinazolin-4-amine', 'ZD6', 'Vandetinib', 'DMPC Cyclic Urea 1', 'FT-0656736', 'EC-000.2359', '6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid', 'Vandetanib', 'Vandetanib', '443913-73-3']	474.106666	2.8897400000000006	both	mcebio	pluskal_mce_1D3_C2_id
IEPRKVQEAMIZSS-AATRIKPKSA-N	IEPRKVQEAMIZSS	CCOC(=O)C=CC(=O)OCC	CCOC(=O)/C=C/C(=O)OCC	Diethyl fumarate	['Diethyl fumarate', '623-91-6', 'Fumaric acid, diethyl ester', 'Anti-Psoriaticum', '2-Butenedioic acid (E)-, diethyl ester', 'diethyl (2E)-but-2-enedioate', 'Fumaric Acid Diethyl Ester', 'diethyl (E)-but-2-enedioate', '1,4-diethyl (2E)-but-2-enedioate', '2-Butenedioic acid (2E)-, diethyl ester', '2-Butenedioic acid, diethyl ester, (E)-', 'NSC 20954', 'Diethylester kyseliny fumarove', '(E)-but-2-enedioic acid diethyl ester', '(2E)-2-Butenedioic acid diethyl ester', '5WBU5A3E8A', 'DTXSID7027253', 'CHEBI:87388', 'NSC20954', 'trans-2-Butenedioic acid diethyl ester', 'NSC-20954', 'Diethylfumarate', '2-Butenedioic acid (2E)-, 1,4-diethyl ester', 'HSDB 5722', 'WLN: 2OV1U1VO2', '4-02-00-02207 (Beilstein Handbook Reference)', 'Diethyl (2E)-2-butenedioate', 'EINECS 210-819-7', 'UNII-5WBU5A3E8A', 'Diethylester kyseliny fumarove [Czech]', 'BRN 0775347', '1,4-diethyl but-2-enedioate', 'AI3-05613', 'Diethyl ester of (E)-2-Butenedioic acid', 'Diethyl fumarate, 98%', 'Fumaric acid diethylester', '2-Butenedioic acid(2e)-, 1,4-diethyl ester', 'SCHEMBL42602', 'SCHEMBL43033', 'diethyl(2E)-but-2-enedioate', 'DTXCID807253', 'DIETHYL FUMARATE [HSDB]', 'CHEMBL3187857', 'AMY18090', 'Tox21_200764', 'BBL011468', 'MFCD00064455', 'STL146580', 'AKOS000121052', 'CS-W010772', 'HY-W010056', 'NCGC00248825-01', 'NCGC00258318-01', 'AS-14711', 'CAS-623-91-6', 'LS-13456', '2-butenedioic acid, diethyl ester, (2E)-', 'Diethyl fumarate, purum, >=98.0% (GC)', 'F0068', 'NS00080609', 'diethyl (E)-but-2-enedioate;Diethyl fumarate', 'EN300-16127', 'EN300-313332', 'A833754', 'J-007453', 'J-508564', 'Q27159582', 'F8886-8256', '26298-06-6', 'Diethyl 2-butenedioate', 'Fumaric acid diethyl', 'Diethyl fumarate', 'Diethyl fumarate', '623-91-6']	172.073559	0.6688	missing	mcebio	pluskal_mce_1D3_C2_id
OWMIURDWWPKMEF-UHFFFAOYSA-N	OWMIURDWWPKMEF	C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	SCHEMBL17038531	['SCHEMBL17038531', 'SCHEMBL22994941', 'OWMIURDWWPKMEF-UHFFFAOYSA-N', 'Cyanine5 NHS ester (iodide)', 'HY-135414B', 'MS-31186', 'CS-0143131', 'SCHEMBL17038531', 'Cyanine5 NHS ester (iodide)', None]	580.316983	5.783660000000007	missing	mcebio	pluskal_mce_1D3_C2_id
AUYYCJSJGJYCDS-LBPRGKRZSA-N	AUYYCJSJGJYCDS	NC(Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O	liothyronine	"['liothyronine', 'triiodothyronine', ""3,3',5-Triiodo-L-thyronine"", '6893-02-3', 'Tresitope', 'Liothyronin', ""3,5,3'-triiodothyronine"", ""3,5,3'-Triiodo-L-thyronine"", 'triothyrone', 'O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine', 'Liothyroninum', 'Liotironina', 'Lyothyronine', 'T3', 'L-Liothyronine', 'Cyronine', 'L-T3', ""3,3',5-Triiodothyronine"", ""3,5,3'TRIIODOTHYRONINE"", ""L-3,5,3'-Triiodothyronine"", ""L-3,3',5-TriioDOThyronine"", 'Rathyronine, (s)-', '(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid', 'CHEBI:18258', 'Liotironina [INN-Spanish]', 'Triiodo-L-thyronine', 'L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-', 'Liothyronine (GMP)', 'Liothyronine (INN)', '06LU7C9H1V', 'DTXSID8023216', '4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylalanine', 'HSDB 3110', 'EINECS 229-999-3', 'NSC 80203', 'NSC-80203', ""Thyronine, 3,3',5-triiodo-, L-"", 'Liothyroninum [INN-Latin]', 'BRN 2710227', 'CHEMBL1544', 'UNII-06LU7C9H1V', '4-(3-Iodo-4-hydroxyphenoxy)-3,5-diiodophenylalanine', '4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine', 'DTXCID403216', ""3,5,3'-triiodothyronine, l-"", 'MFCD00002593', 'L-triiodothyronine', 'Alanine, 3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-, L-', 'LIOTHYRONINE [INN]', 'Liothyroninum (INN-Latin)', 'Liotironina (INN-Spanish)', 'O-(4-Hydroxy-3-iodophenyl-3,5-diiodo-L-tyrosine', 'T-3', 'LIOTHYRONINE (USP-RS)', 'LIOTHYRONINE [USP-RS]', 'T3 (amino acid)', 'LIOTHYRONINE (USP IMPURITY)', 'LIOTHYRONINE [USP IMPURITY]', 'Liothyronine [INN:BAN]', 'Euthroid-1', 'Euthroid-2', 'Euthroid-3', 'Thyrolar-1', 'Thyrolar-2', 'Thyrolar-3', '(+)-Triiodothyronine', 'CAS-6893-02-3', 'Euthroid-0.5', 'Thyrolar-0.5', 'T3 (VAN)', 'Thyrolar-0.25', 'Triiodothyronine, l-', ""3,5,3'-Tri-iodo-L-thyronine"", 'Triiodothyronine (T3)', 'SR-05000000455', 'NSC80203', 'NSC-46046', 'Therapeutic T3', ""3,3',5-Triiodothyronine, L-"", '4-(3-iodo-4-hydroxy-phenoxy)-3,5-diiodophenylalanine', '1xzx', '(2S)-2-AMINO-3-(4-(4-HYDROXY-3-IODOPHENOXY)-3,5-DIIODOPHENYL)PROPANOIC ACID', 'Prestwick_135', 'Spectrum_001445', 'L-3-(4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine', ""Triiodothyronine;3,3',5-Triiodo-L-thyronine;T3"", 'THYROLAR-5', 'Prestwick0_000853', 'Prestwick1_000853', 'Prestwick2_000853', 'Prestwick3_000853', 'Spectrum2_001984', 'Spectrum3_001887', 'Spectrum4_000326', 'Spectrum5_001793', 'LIOTHYRONINE [MI]', 'Epitope ID:131324', 'LIOTHYRONINE [HSDB]', 'SCHEMBL8300', 'NCIStruc1_000449', 'LIOTHYRONINE [VANDF]', 'REGID_for_CID_5920', 'BSPBio_000865', 'BSPBio_003394', 'KBioGR_000671', 'KBioGR_002568', 'KBioSS_001925', 'KBioSS_002577', 'MLS000028458', ""3,5,3'-triodo-L-thyronine"", 'LIOTHYRONINE [WHO-DD]', 'SPBio_002167', 'SPBio_002786', 'BPBio1_000953', 'GTPL2634', 'HY-A0070AG', ""L-3,3',5-triiodo-Thyronine"", 'BCBcMAP01_000192', 'BDBM18860', 'HY-A0070A', 'KBio2_001925', 'KBio2_002568', 'KBio2_004493', 'KBio2_005136', 'KBio2_007061', 'KBio2_007704', 'KBio3_002897', 'KBio3_003046', 'H03AA02', 'cMAP_000088', 'HMS1570L07', 'HMS2097L07', 'HMS2235A22', 'HMS3714L07', 'TRIIODOTHYRONINE (T3 OR LIOTHYRONINE, ACTIVE) (6-11%)', 'Tox21_110029', 'Tox21_301943', 'HB7470', 'NCGC00013556', 's5726', ""3,5,3'-triiodo-L-thyronine (T3)"", '(S)-2-Amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoicacid', 'AKOS016003266', ""3,3',5-Triiodo-L-thyronine, 95%"", 'AM83597', 'CCG-220853', 'CS-4141', 'DB00279', ""L-3,3',5-Triiodothyronine, free acid"", 'SMP1_000179', 'NCGC00013556-01', 'NCGC00013556-02', 'NCGC00013556-03', 'NCGC00013556-04', 'NCGC00013556-05', 'NCGC00013556-12', 'NCGC00013556-15', 'NCGC00096669-01', 'NCGC00096669-02', 'NCGC00255336-01', '[125I]T3', 'AC-31935', 'AS-17446', 'SMR000058402', 'SBI-0206718.P001', 'CS-0622788', 'NS00076841', 'T0453', 'C02465', 'D08128', 'EN300-123970', 'A836290', 'Q327362', 'SR-01000003143', 'SR-01000003143-4', 'SR-05000000455-2', 'SR-05000000455-3', '3,3 inverted exclamation mark ,5-Triiodo-L-thyronine', 'BRD-K89152108-001-03-3', 'LEVOTHYROXINE SODIUM IMPURITY A [EP IMPURITY]', ""3,3',5-Triiodo-L-thyronine, >=95% (HPLC), powder"", 'Z1557400301', 'D-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]alanine', 'L-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-Alanine', 'Liothyronine, United States Pharmacopeia (USP) Reference Standard', ""3,3',5 Triiodothyronine (T3), IRMM(R) certified Reference Material"", 'O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine,labeled with(125i)iodine', 'Liothyronine, Pharmaceutical Secondary Standard; Certified Reference Material', ""3,3',5-Triiodo-D-thyronine"", ""3,3',5-Trichloro-L-thyromine"", ""3,3\\',5-triiodo-L-thyronine"", 'DB-021796', ""Triiodothyronine; 3,3',5-Triiodo-L-thyronine; T3"", 'liothyronine', 'Liothyronine', '6893-02-3']"	650.790052	2.5107600000000003	both	mcebio	pluskal_mce_1D3_C2_id
HIYAVKIYRIFSCZ-CYEMHPAKSA-N	HIYAVKIYRIFSCZ	CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2	CNc1c(C(=O)O)c2c(cc1)oc(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)c1ccc[nH]1)[C@H](C)C[C@H]3C)n2	Calcimycin	['Calcimycin', '52665-69-7', 'antibiotic A-23187', 'A23187', 'Calcium ionophore III', 'Calcimycin A23187', 'rel-Calcimycin', 'A-23187', '37H9VM9WZL', 'MLS001056783', 'Calcium ionophore A23187', 'SMR000326983', 'Calimycin', 'A 23187', '5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid', '79646-37-0', 'SR-01000075434', 'Antibiotic A 23187', 'A23187, free acid', 'UNII-37H9VM9WZL', 'A-23187;Antibiotic A-23187', 'MFCD00151202', '4-BENZOXAZOLECARBOXYLIC ACID, 5-(METHYLAMINO)-2-(((2R,3R,6S,8S,9R,11R)-3,9,11-TRIMETHYL-8-((1S)-1-METHYL-2-OXO-2-(1H-PYRROL-2-YL)ETHYL)-1,7-DIOXASPIRO(5.5)UNDEC-2-YL)METHYL)-', '4-Benzoxazolecarboxylic acid, 5-(methylamino)-2-[[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-', 'EINECS 258-084-1', 'CALCIMYCIN [MI]', 'Lopac0_000317', '4-Benzoxazolecarboxylic acid, 5-(methylamino)-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl)-1,7-dioxaspiro(5.5)undec-2-yl)methyl)-, (6S-(6alpha(2S*,3S*),8beta(R*),9beta,11alpha))-', 'Calimycin;Antibiotic A-23187', 'CHEMBL1256686', 'DTXSID1040405', 'SCHEMBL17390959', 'BDBM44170', 'CHEBI:107643', 'cid_11957499', 'HIYAVKIYRIFSCZ-CYEMHPAKSA-N', 'HMS2231L17', 'HMS3260P16', 'HMS3267F15', '5-(methylamino)-2-(((2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-((S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl)-1,7-dioxaspiro[5.5]undecan-2-yl)methyl)benzo[d]oxazole-4-carboxylic acid', 'Antibiotic A-23187A-23187', 'HY-N6687', 'Tox21_500317', 'AKOS024456478', 'CCG-204412', 'LP00317', 'SDCCGSBI-0050305.P002', 'A23187; Calcium ionophore A23187', 'NCGC00025064-02', 'NCGC00025064-03', 'NCGC00025064-04', 'NCGC00025064-09', 'NCGC00261002-01', 'CS-0006888', 'EU-0100317', 'NS00011828', 'C 7522', 'SR-01000597415', 'Calcium Ionophore A23187, >=98% (TLC), powder', 'Q3650244', 'SR-01000075434-1', 'SR-01000075434-5', 'SR-01000597415-1', 'BRD-K41431477-001-05-6', 'Calcium ionophore III, Selectophore(TM), function tested', '2-[[(2S,3R,5R,6S,8R,9R)-2-[(1S)-2-keto-1-methyl-2-(1H-pyrrol-2-yl)ethyl]-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-(methylamino)-1,3-benzoxazole-4-carboxylic acid', '4-Benzoxazolecarboxylicacid,5-(methylamino)-2-[[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-', '5-(METHYLAMINO)-2-(((2R,3R,6S,8S,9R,11R)-3,9,11-TRIMETHYL-8-((1S)-1-METHYL-2-OXO-2-(1H-PYRROL-2-YL)ETHYL)-1,7-DIOXASPIRO(5.5)UNDEC-2-YL)METHYL)-4-BENZOXAZOLECARBOXYLIC ACID', '5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxidanylidene-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid', '5-(Methylamino)-2-[[2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)-ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-4-benzoxazolecarboxylic acid', 'Antibiotic A23187', 'A-23187; Antibiotic A-23187', 'Calcimycin', 'Calcimycin', '52665-69-7']	523.268236	4.556640000000003	positive	mcebio	pluskal_mce_1D3_C2_id
YJQPYGGHQPGBLI-KGSXXDOSSA-N	YJQPYGGHQPGBLI	COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)cc4)c(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)cc4)c(=O)oc3c2C)OC1(C)C	novobiocin	['novobiocin', '303-81-1', 'Streptonivicin', 'Cardelmycin', 'Inamycin', 'Albamycin', 'Spheromycin', 'Cathomycin', 'Crystallinic acid', 'Antibiotic PA-93', 'Cathocin', 'Novobiocina', 'Novobiocine', 'Novobiocinum', 'Robiocina', 'Sirbiocina', 'Stilbiocina', 'Albamix', 'Novo-R', 'Novobiocine [INN-French]', 'Novobiocinum [INN-Latin]', 'Novobiocina [INN-Spanish]', 'PA 93', 'U 6391', 'HSDB 7443', 'EINECS 206-146-3', 'Benzamide, N-(7-((3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-beta-L-lyxo-hexopyranosyl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)-', 'UNII-17EC19951N', 'CHEBI:28368', 'AI3-50148', '17EC19951N', 'CHEMBL36506', '7-(3-(O-Carbamoyl)-4-(O-methyl)-5,5-dimethyl-alpha-L-lyxopyranosyloxy)-4-hydroxy-3-(4-hydroxy-3-(3-methyl-2-butenyl)benzamidol)-8-methylcumarin', '7-(Carbamoyltetrahydro-3-hydroxy-5-methoxy-6,6-dimethylpyran-2-yloxy)-4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamide)-8-methyl-2H-chromen-2-one', 'NOV', 'DTXSID3041083', 'Novobiocine (INN-French)', 'Novobiocinum (INN-Latin)', 'Novobiocin [INN:BAN]', 'Novobiocina (INN-Spanish)', 'NOVOBIOCIN (MART.)', 'NOVOBIOCIN [MART.]', 'NOVOBIOCIN (USP-RS)', 'NOVOBIOCIN [USP-RS]', '(3R,4S,5R,6R)-5-Hydroxy-6-((4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido)-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate', 'Coumarin, 7-(4-(carbamoyloxy)tetrahydro-3-hydroxy-5-methoxy-6,6-dimethylpyran-2-yloxy)-4-hydroxy-3-(4-hydroxy-3-(4-hydroxy-3-(3-methyl-2-butenyl)benzamido)-8-methyl-', 'N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide', '(3R,4S,5R,6R)-5-hydroxy-6-{[4-hydroxy-3-({[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}amino)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate', '[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate', 'NSC2382', 'Vulcamicina', 'Vulkamycin', 'Biotexin', 'Streptonivicin (*Sodium salt*)', '1476-53-5', '4urn', '4uro', 'Albamix Feed Medication', 'Spectrum_001001', '1aj6', 'NOVOBIOCIN [MI]', 'NOVOBIOCIN [INN]', 'Spectrum2_000977', 'Spectrum3_000528', 'Spectrum4_000457', 'Spectrum5_001274', 'NOVOBIOCIN [HSDB]', 'NOVOBIOCIN [VANDF]', 'NOVOBIOCIN [WHO-DD]', 'SCHEMBL24805', 'BDBM282', 'BSPBio_002115', 'KBioGR_000874', 'KBioGR_002402', 'KBioSS_001481', 'KBioSS_002407', 'MLS001032086', 'DivK1c_000260', 'SCHEMBL238345', 'SPBio_001013', 'MEGxm0_000273', 'NOVOBIOCIN [GREEN BOOK]', 'DTXCID1021083', 'ACon0_000808', 'ACon1_001693', 'GTPL12021', 'KBio1_000260', 'KBio2_001481', 'KBio2_002402', 'KBio2_004049', 'KBio2_004970', 'KBio2_006617', 'KBio2_007538', 'KBio3_001615', 'KBio3_002881', 'cMAP_000043', 'NINDS_000260', 'HY-B0425', 'BDBM50226181', 'AKOS027295139', 'AT38053', 'DB01051', 'IDI1_000260', 'NCGC00188981-01', 'N-[7-[[3-O-(Aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-.beta.-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-butenyl)', 'SMR000718617', 'Novobiocin 1000 microg/mL in Acetonitrile', 'A-256', 'CS-0082991', 'NS00010563', 'C05080', 'EN300-19736048', 'Novobiocin, Antibiotic for Culture Media Use Only', 'Q1639291', 'W-204218', 'BRD-K85307935-236-02-0', '(3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamido)-2-oxo-2H-chromen-7-yloxy)-3-methoxy-2,2-dimethyl-tetrahydro-2H-pyran-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamido)-8-methyl-2-oxo-2H-chromen-7-yloxy)-3-methoxy-2,2-dimethyl-tetrahydro-2H-pyran-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamido)-8-methyl-2-oxo-2H-chromen-7-yloxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzene]amido}-8-methyl-4-oxo-4H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzene]amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate', '[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] carbamate', 'BENZAMIDE, N-(7-((3-O-(AMINOCARBONYL)-6-DEOXY-5-C-METHYL-4-O-METHYL-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-4-HYDROXY-8-METHYL-2-OXO-2H-1-BENZOPYRAN-3-YL)-4-HYDROXY-3-(3-METHYL-2-BUTEN-1-YL)-', 'BENZAMIDE, N-(7-((3-O-(AMINOCARBONYL)-6-DEOXY-5-C-METHYL-4-O-METHYL-.BETA.-L-LYXO-HEXOPYRANOSYL)OXY)-4-HYDROXY-8-METHYL-2-OXO-2H-1-BENZOPYRAN-3-YL)-4-HYDROXY-3-(3-METHYL-2-BUTENYL)-', 'BENZAMIDE, N-(7-((3-O-(AMINOCARBONYL)-6-DEOXY-5-C-METHYL-4-O-METHYL-alpha-L-LYXO-HEXOPYRANOSYL)OXY)-4-HYDROXY-8-METHYL-2-OXO-2H-1-BENZOPYRAN-3-YL)-4-HYDROXY-3-(3-METHYL-2-BUTEN-1-YL)-', 'Carbamic acid (3R,4S,5R,6R)-5-hydroxy-6-{4-hydroxy-3-[4-hydroxy-3-(3-methyl-but-2-enyl)-benzoylamino]-8-methyl-2-oxo-2H-chromen-7-yloxy}-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester', 'Carbamic acid (3R,4S,5R,6R)-5-hydroxy-6-{4-hydroxy-3-[4-hydroxy-3-(4-methyl-pent-3-enyl)-benzoylamino]-8-methyl-2-oxo-2H-chromen-7-yloxy}-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester', 'Carbamic acid 5-hydroxy-6-{4-hydroxy-3-[4-hydroxy-3-(3-methyl-but-2-enyl)-benzoylamino]-8-methyl-2-oxo-2H-chromen-7-yloxy}-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester', 'Carbamic acid 5-hydroxy-6-{4-hydroxy-3-[4-hydroxy-3-(3-methyl-but-2-enyl)-benzoylamino]-8-methyl-2-oxo-2H-chromen-7-yloxy}-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester(Novobiocin)', 'C31H36N2O11', 'STL564718', 'U-6391', 'Novobiocin (Sodium)', 'NOVOBIOCIN SODIUM', 'sodium 4-((7-(((2R,3R,4S,5R)-4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl)-2-(3-methylbut-2-en-1-yl)phenolate', 'Novobiocin sodium (Albamycin)', 'HY-B0425A', 'HMS3714H09', 's2492', 'AKOS037515755', 'CCG-220834', 'SW199300-2', 'D82027', 'Z2756516923', 'sodium4-((7-(((2R,3R,4S,5R)-4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl)-2-(3-methylbut-2-en-1-yl)phenolate', 'Albamycin; Cathomycin', 'novobiocin', 'Novobiocin (Sodium)', '1476-53-5']	612.23191	2.166620000000001	positive	mcebio	pluskal_mce_1D3_C2_id
QUEDXNHFTDJVIY-DQCZWYHMSA-N	QUEDXNHFTDJVIY	Cc1c(O)cc2CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)Oc2c1C	Cc1c(O)cc2CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)Oc2c1C	gamma-Tocopherol	['gamma-Tocopherol', 'D-gamma-Tocopherol', '54-28-4', '(+)-gamma-Tocopherol', '7,8-Dimethyltocol', 'o-Xylotocopherol', 'Gamma tocopherol', '(R,R,R)-gamma-Tocopherol', '.gamma.-Tocopherol', 'Rrr-.gamma.-tocopherol', '(r,r,r)-.gamma.-tocopherol', 'DTXSID9049031', 'CHEBI:18185', '8EF1Z1238F', '(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol', 'NCGC00185764-01', 'J213.540J', '(R)-2,7,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol', '(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol', '(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol', 'Methyltocols', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-', 'gamma-Tocopherol, d-', '7,8-Dimethyltocolo-xylotocopherol', 'UNII-8EF1Z1238F', '-Tocopherol', 'tocopherol gamma', 'Vitamin E gamma', 'gamma -Tocopherol', '??-Tocopherol', '3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol', '(2R)-3,4-DIHYDRO-2,7,8-TRIMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-OL', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-', 'EINECS 200-201-5', 'MFCD00066529', '(+)-.gamma.-Tocopherol', 'SCHEMBL120346', 'CHEMBL2151591', 'DTXCID0028957', 'D--Tocopherol;(+)--Tocopherol', '.GAMMA.-TOCOPHEROL [MI]', 'GAMMA-TOCOPHEROL [WHO-DD]', '(+)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol', '2H-1-Benzopyran-6-ol,3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-', 'HY-N7148', 'Tox21_113559', '7,8-Dimethyltocol; o-Xylotocopherol', 'LMPR02020065', 'AKOS040759356', 'DB15394', 'CAS-54-28-4', 'NCGC00185764-03', 'BS-48945', '(+)-gamma-Tocopherol, >=96% (HPLC)', '(+)-gamma-Tocopherol, analytical standard', 'CS-0103047', 'NS00074161', 'C02483', 'F75916', 'Q155753', 'RRR-.ALPHA.-TOCOPHEROL IMPURITY C [EP IMPURITY]', '2,7,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol', 'DL-alpha-Tocopherol succinate calcium;-Tocopherol succinate calcium', '(2R(2R*(4R*,8R*)))-3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', 'RRR-gamma-Tocopherol', 'Vitamin E succinate (calcium)', '(+)-g-Tocopherol', '(+)-y-Tocopherol', 'γ-Tocopherol', 'D-γ-Tocopherol; (+)-γ-Tocopherol', 'gamma-Tocopherol', 'γ-Tocopherol', '54-28-4']	416.365431	7.442890000000009	missing	mcebio	pluskal_mce_1D3_C2_id
ZBNZXTGUTAYRHI-UHFFFAOYSA-N	ZBNZXTGUTAYRHI	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Dasatinib	['Dasatinib', '302962-49-8', 'Sprycel', 'BMS-354825', 'Dasatinib anhydrous', 'BMS 354825', 'Dasatinib (anhydrous)', 'BMS354825', 'dasatinibum', 'N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE', 'anh. dasatinib', 'N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide', 'N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide', 'anhydrous dasatinib', 'Dasatinib (BMS-354825)', 'dasatinib (anh.)', 'N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide', 'BMS Dasatinib', 'UNII-X78UG0A0RN', 'X78UG0A0RN', 'DTXSID4040979', 'CHEBI:49375', 'NSC732517', 'NSC-759877', 'CHEMBL1421', 'DTXCID2020979', 'BMS-354825 HYDRATE', 'BMS 345825', 'NSC-732517', '5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)-', 'NCGC00181129-01', 'BMS 35482513', '5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-', 'BMS-354825-03', 'UNII-RBZ1571X5H', 'CHEBI:70839', 'C22H26ClN7O2S', 'DTXSID50235486', 'n-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide', 'SMR002529551', 'CAS-302962-49-8', 'NSC 759877', '302962-49-8 pound not863127-77-9', 'Dasatinib [USAN:INN]', '1N1', 'Kinome_3650', 'Dasatinib (JAN/INN)', 'DASATINIB [INN]', 'DASATINIB [MI]', 'n-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide', 'Sprycel (Bristol Meyers)', 'DASATINIB [WHO-DD]', 'SCHEMBL8226', 'Dasatinib,BMS-354825', 'MLS003915609', 'MLS004774145', 'MLS006010904', 'GTPL5678', 'BDBM13216', 'cid_3062316', 'Dasatinib (BMS-354825)?', 'DTXCID50157977', 'EX-A401', 'L01XE06', 'ZBNZXTGUTAYRHI-UHFFFAOYSA-N', '5-Thiazolecarboxamide, monohydrate', 'BCPP000263', 'HMS2043N05', 'HMS3244A05', 'HMS3244A06', 'HMS3244B05', 'HMS3265C19', 'HMS3265C20', 'HMS3265D19', 'HMS3265D20', 'HMS3654K05', 'HMS3744C11', 'Pharmakon1600-01502275', 'BCP01797', 'Tox21_112736', 'MFCD11046566', 'NSC759877', 'NSC800087', 's1021', 'AKOS015902363', 'Tox21_112736_1', 'BCP9000589', 'CCG-264779', 'CS-0100', 'DB01254', 'GS-6548', 'NSC-800087', 'SB17284', 'NCGC00181129-02', 'NCGC00181129-03', 'NCGC00181129-05', 'NCGC00181129-06', 'NCGC00181129-07', 'NCGC00181129-12', 'NCGC00181129-14', 'NCGC00181129-22', 'NCGC00481571-01', '2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide', 'AC-22749', 'BCB03_000715', 'HY-10181', 'N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide', 'AM20080877', 'D5949', 'FT-0650671', 'NS00001968', 'PA-3062316', 'SW208076-5', 'D-3307', 'D03658', 'EN300-123025', 'AB01273956-01', 'AB01273956-02', 'AB01273956_03', 'AR-270/43507994', 'Q419940', 'SR-00000000554', 'Q-101345', 'SR-00000000554-5', 'BRD-K49328571-001-05-1', 'BRD-K49328571-001-07-7', 'Z1546610486', 'N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl}amino)-1,3-thiazole-5-carboxamide', 'N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl)]-2-methyl-4-pyrimidinyl]amino)]-1,3-thiazole-5-carboxamide', 'Dasatinib - BMS-354825', 'EC-000.2122', 'BMS-354825;BMS354825;BMS 354825', 'Dasatinib', 'Dasatinib', '302962-49-8']	487.155722	1.62697	positive	mcebio	pluskal_mce_1D3_C2_id
ALLWOAVDORUJLA-UHFFFAOYSA-N	ALLWOAVDORUJLA	O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1	O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1	rebamipide	['rebamipide', '90098-04-7', 'Proamipide', 'Mucosta', '111911-87-6', 'OPC-12759', 'Rebamipide hydrate', '139344-42-6', 'Pramipide', 'Rebator', '2-(4-Chlorobenzoylamino)-3-(1,2-dihydro-2-oxo-4-quinolyl)propionic acid', '2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid', 'NSC-758955', 'LR583V32ZR', 'DTXSID8045937', '2-(4-Chlorobenzamido)-3-[2(1H)-quinolinon-4-yl]propionic Acid', '2-(4-chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid', '2-[[(4-chlorophenyl)-oxomethyl]amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid', 'MFCD00866895', 'NCGC00095161-01', 'DTXCID6025937', 'Rebamipidum', 'Rebamipide [INN:JAN]', '2-[(4-chlorobenzoyl)amino]-3-(2-hydroxyquinolin-4-yl)propanoic acid', 'Rebamipidum [INN-Latin]', '4-Quinolinepropanoicacid, a-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo-', '2-[(4-chlorophenyl)formamido]-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid', '4-Quinolinepropanoic acid,a-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo-, (A+/-)-', 'OPC 12759', 'CAS-90098-04-7', 'CCRIS 3585', 'SR-05000001520', 'UNII-LR583V32ZR', 'Mucosta hydrate', 'DisperseRed72', 'Proamipide hydrate', '2-[(4-chlorophenyl)carbonylamino]-3-(2-oxidanylidene-1H-quinolin-4-yl)propanoic acid', 'Mucosta (TN)', 'REBAMIPIDE [MI]', 'OPC 12759 hydrate', 'REBAMIPIDE [INN]', 'REBAMIPIDE [JAN]', 'Spectrum2_000039', 'Spectrum3_001959', 'Rebamipide (JP17/INN)', '(+-)-2-(4-Chlorobenzoylamino)-3-(2(1H)-quinolinon-4-yl)propionic acid', '(+-)-1,2-Dihydro-alpha-((4-chlorobenzoyl)amino)-2-oxo-4-quinolinepropanoic acid', 'REBAMIPIDE [WHO-DD]', 'BSPBio_003559', 'GTPL871', 'MLS006011883', 'SCHEMBL221527', 'SPECTRUM1505310', 'SPBio_000137', 'CHEMBL1697771', 'CHEBI:93814', 'KBio3_002880', 'OPC-759', 'HMS1922B20', 'HMS2090L13', 'HMS3655L11', 'HMS3714A15', 'Pharmakon1600-01505310', 'BCP07230', 'HY-B0360', 'OPC12759', 'Tox21_111460', 'CCG-39619', 'MFCD11114396', 'NSC758955', 's2032', 'AKOS005501649', 'AKOS005721106', 'Tox21_111460_1', '111911-87-6 (anhyd.)', 'AC-6841', 'AC-7588', 'DB11656', 'NSC 758955', '4-Quinolinepropanoic acid, 1,2-dihydro-alpha-((4-chlorobenzoyl)amino)-2-oxo-, (+-)-', 'NCGC00095161-02', 'NCGC00095161-03', 'NCGC00095161-04', 'NCGC00095161-05', 'BC164330', 'SMR003309276', 'SY057250', 'VS-02924', 'SBI-0207054.P001', 'R0085', 'SW199113-2', 'D01121', 'AB01275518-01', 'AB01275518_02', 'AB01275518_03', 'A802443', 'A843443', 'A900081', 'EN300-19651969', 'Q-201660', 'Q7301602', 'SR-05000001520-1', 'SR-05000001520-2', 'SR-05000001520-3', 'BRD-A15909516-001-02-5', 'BRD-A15909516-001-03-3', 'Z2289798874', '2-(4-chlorobenzoylamino)-3-(2-quinolon-4-yl)propionic acid', '2-(4-chlorobenzoylamino)-3-[2(1h)-quinolinon-4-yl] propionic acid', '2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid', '2-(4-Chlorobenzamido)-3-(2-oxo-1,2-dihydro-4-quinolyl)propanoic Acid', '2-(4-chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoicacid', '2-(4-chlorobenzoylamino)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propionic acid', '4-Quinolinepropanoicacid,a-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo-', '(+/-)-.ALPHA.-(P-CHLOROBENZAMIDO)-1,2-DIHYDRO-2-OXO-4-QUINOLINEPROPIONIC ACID', '(+/-)-2-(4-CHLOROBENZOYLAMINO)-3-(2(1H)-QUINOLINON-4-YL)-PROPIONIC ACID', '4-QUINOLINEPROPANOIC ACID, .ALPHA.-((4-CHLOROBENZOYL)AMINO)-1,2-DIHYDRO-2-OXO-', 'alpha-[(4-Chlorobenzoyl)amino]-1,2-dihydro-2-oxo-4-quinolinepropanoic acid hydrate', 'N-[(4-chlorophenyl)carbonyl]-3-(2-oxo-1,2-dihydroquinolin-4-yl)alanine', 'Rebamipide-[d4]', 'rebamipide 111911-87-6', 'BBL011328', 'STK577121', 'STL146407', '2-(4-chloro-benzoylamino)-3-(2-oxo-1,2-dihydro-quinolin-4-yl)-propionic acid', 'FT-0630971', 'FT-0655225', 'N-[(4-chlorophenyl)carbonyl]-3-(2-hydroxyquinolin-4-yl)alanine', 'OPC12759; Proamipide', 'rebamipide', 'Rebamipide', '90098-04-7']	370.072035	2.9692500000000006	both	mcebio	pluskal_mce_1D3_C3_id
CBHCDHNUZWWAPP-UHFFFAOYSA-N	CBHCDHNUZWWAPP	CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1	CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1	Pecazine	"['Pecazine', 'MEPAZINE', 'Nothiazine', '60-89-9', 'Pacatal', 'Meprazine', 'Mepazin', 'Pecatal', 'Mepazine Base', 'Lacumin', 'Pakatal', 'Paxital', 'Pacatal Base', 'mepasin', 'Mesapin', 'MPMP', 'Pacatol', '(N-Methyl-3-piperidyl)methylphenothiazine', '10H-Phenothiazine, 10-((1-methyl-3-piperidinyl)methyl)-', '10-[(1-methylpiperidin-3-yl)methyl]phenothiazine', 'P 391', '10-(1-Methylpiperidyl-3-methyl)phenothiazine', 'III-2318', 'DTXSID2046177', 'Phenothiazine, 10-((1-methyl-3-piperidyl)methyl)-', 'PH34873A38', '10H-Phenothiazine, 10-[(1-methyl-3-piperidinyl)methyl]-', 'NCGC00160480-01', '10-((1-Methyl-3-piperidyl)methyl)phenothiazine', 'P-391', 'Pecazina', 'Pecazine [INN:BAN]', 'Pecazinum', '10-[(1-Methyl-3-piperidyl)methyl]phenothiazine', 'Pecazinum [INN-Latin]', 'Pecazina [INN-Spanish]', 'BDBM50177661', 'Phenothiazine, 10-[(1-methyl-3-piperidyl)methyl]-', 'EINECS 200-490-8', '10-[(1-Methyl-3-piperidinyl)methyl]-10H-phenothiazine', '10-((1-METHYL-3-PIPERIDINYL)METHYL)-10H-PHENOTHIAZINE', 'AI3-50131', 'UNII-PH34873A38', '10-(1-Methyl-3-piperidyl)methyl phenothiazine', 'PECAZINE [INN]', 'MEPAZINE [MI]', 'PECAZINE [WHO-DD]', 'Probes1_000237', 'Probes2_000278', 'NCIOpen2_008134', 'Oprea1_067080', 'Oprea1_208564', 'US9504692, Mepezine', 'CBDivE_007551', 'MLS006011657', 'SCHEMBL149976', 'CHEMBL395110', 'GTPL9782', 'DTXCID0026177', 'CHEBI:135324', 'Tox21_111842', 'STK386548', 'AKOS000280691', 'AKOS021820849', 'CCG-108581', 'CAS-60-89-9', 'MS-24522', 'SMR004703409', 'HY-121282', 'CS-0081367', 'G12767', 'AB00275848-07', '10-[(1-Methyl-3-piperidyl)-methyl]-phenothiazin', 'BRD-A82772293-001-01-6', 'Q27286554', '10-[(1-methylpiperidin-3-yl)methyl]-10H-phenothiazine', '10-[(1-Methyl-3-piperidinyl)methyl]-10H-phenothiazine #', '10-[(1-METHYL-3-PIPERIDYL)METHYL]-10H-PHENOTHIAZINE', ""1'-{[2-methyl-3-(morpholin-4-ylcarbonyl)-4H-thieno[3,2-b]pyrrol-5-yl]carbonyl}-1,4'-bipiperidine"", '2975-36-2', 'Mepazine (hydrochloride)', 'Mepazine hydrochloride', 'Mepazine chloride', 'Pecazine hydrochloride', 'Pecazine monohydrochloride', 'TIW15Q5R21', '10-[(1-Methyl-3-piperidyl)methyl]phenothiazine hydrochloride', '10H-Phenothiazine, 10-((1-methyl-3-piperidinyl)methyl)-, monohydrochloride', 'NSC-64076', '10-((1-Methyl-3-piperidyl)methyl)phenothiazine hydrochloride', '10-[(1-methylpiperidin-3-yl)methyl]phenothiazine;hydrochloride', 'Phenothiazine, 10-((1-methyl-3-piperidyl)methyl)-, monohydrochloride', '10-[(1-METHYL-3-PIPERIDYL)METHYL]-10H-PHENOTHIAZINE MONOHYDROCHLORIDE', '10-((1-Methyl-3-piperidyl)methyl)-10H-phenothiazine monohydrochloride', 'EINECS 221-020-8', 'NSC 64076', 'UNII-TIW15Q5R21', 'MEPAZINE HCL', '1-Pipecoline, 3-(phenothiazin-10-yl)methyl-, hydrochloride', 'Phenothiazine, 10-((1-methyl-3-piperidyl)methyl)-, hydrochloride', 'NSC64076', '(+/-)-MEPAZINE HYDROCHLORIDE', 'AKOS016023670', 'HY-121282A', 'MEPAZINE HYDROCHLORIDE, (+/-)-', 'MS-25336', 'CS-0111531', 'WLN: T C666 BN ISJ B1- CT6NTJ A1 &GH', 'Q27289984', '10-((1-methylpiperidin-3-yl)methyl)-10H-phenothiazine HCl', '10H-PHENOTHIAZINE, 10-((1-METHYL-3-PIPERIDINYL)METHYL)-, HYDROCHLORIDE (1:1)', 'Pecazine (hydrochloride)', 'Pecazine', 'Mepazine (hydrochloride)', '2975-36-2']"	310.15037	3.6538600000000026	positive	mcebio	pluskal_mce_1D3_C3_id
BDABGOLMYNHHTR-UHFFFAOYSA-N	BDABGOLMYNHHTR	O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2	O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2	Perzinfotel	['Perzinfotel', '144912-63-0', 'EAA-090', 'FX5AUU7Z8T', 'WAY-126090', '(2-(8,9-Dioxo-2,6-diazabicyclo(5.2.0)non-1(7)-en-2-yl)ethyl)phosphonic acid', '2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid', '[2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl]phosphonic acid', 'Phosphonic acid, (2-(8,9-dioxo-2,6-diazabicyclo(5.2.0)non-1(7)-en-2-yl)ethyl)-', 'EAA 090', 'Way 126090', 'UNII-FX5AUU7Z8T', 'Perzinfotel (USAN/INN)', 'Perzinfotel [USAN:INN]', 'per-zinfotel', '(2-{8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl}ethyl)phosphonic acid', 'PERZINFOTEL [INN]', 'PERZINFOTEL [USAN]', 'SCHEMBL371400', 'CHEMBL452461', 'BDBM86494', 'DTXSID70162846', 'BDABGOLMYNHHTR-UHFFFAOYSA-N', 'CHEBI:177764', 'LKPOTIIKKKNIQY-UHFFFAOYSA-N', 'AKOS040742387', 'DB12365', 'NCGC00487176-01', 'HY-19168', 'EAA-090, >=98% (HPLC)', 'CS-0014908', 'NS00071787', 'D05447', 'SR-01000944955', 'Q7171293', 'SR-01000944955-1', 'BRD-K04643877-001-01-6', '2-(dioxo-2,6-diazabicyclo(5.2.0)non-ethyl) phosphonic acid', '[2-(8,9-Dioxo-2,6-diazabicyclo[5.2.0]non- 1(7)-en-2-yl)ethyl]-phosphonic Acid', '[2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1 (7)-en-2-yl)ethyl]phosphonic acid', '[2-(8,9-Dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl]-phosphonic Acid', 'Perzinfotel', 'Perzinfotel', '144912-63-0']	260.056208	0.1208599999999998	both	mcebio	pluskal_mce_1D3_C3_id
ICCHEGCKVBMSTF-UHFFFAOYSA-N	ICCHEGCKVBMSTF	CC1NC(=O)CNC1=O	CC1NC(=O)CNC1=O	3-methylpiperazine-2,5-dione	['3-methylpiperazine-2,5-dione', 'Cyclo(ala-gly)', '2,5-Piperazinedione,3-methyl-(9CI)', '6062-46-0', 'Cyclo(alanylglycyl)', 'Cyclo(alanyl-glycyl)', 'L-Cyclo(alanylglycyl)', '3-Methyl-2,5-piperazinedione', 'Cycloglycylalanine', 'alanylglycine anhydride', 'glycylalanine anhydride', 'L-Methyldiacipiperazine', 'L-Cyclo(alanyl-glycyl)', 'L-Alanylglycine anhydride', 'L-Glycylalanine anhydride', '3-methyl-2,5-dioxopiperazine', '5-methylpiperazine-3,6-dione', 'SCHEMBL1828632', 'DTXSID90875603', 'L-3-Methyl-2,5-piperazinedione', '2,5-Piperazinedione, 3-methyl-', '3-Methyl-2,5-piperazinedione #', 'CHEBI:144050', 'Piperazine-2,5-dione, 3-methyl-', '3-Methyl-(S)-2,5-Piperazinedione', 'AKOS006373939', '2,5-Piperazinedione, 3-methyl-, (S)-', 'AS-83185', 'DA-17713', 'E77712', 'Cyclo(L-Ala-L-Gly)', 'FT-0763676', '4526-77-6', '3-methylpiperazine-2,5-dione', 'Cyclo(Ala-Gly)', '4526-77-6']	128.058577	-1.3790999999999998	missing	mcebio	pluskal_mce_1D3_C3_id
HJXMNVQARNZTEE-UHFFFAOYSA-N	HJXMNVQARNZTEE	CCCCC1OC(=O)c2ccccc21	CCCCC1OC(=O)c2ccccc21	Butylphthalide	['Butylphthalide', '6066-49-5', '3-n-Butylphthalide', '3-BUTYLPHTHALIDE', '3-butylisobenzofuran-1(3H)-one', 'Phthalide, 3-butyl-', '3-Butyl-1(3H)-isobenzofuranone', '1(3H)-Isobenzofuranone, 3-butyl-', '3-N-BUTYLPHATHLIDE', 'FEMA No. 3334', 'Butylphthalide [INN]', 'dl-3-n-butylphthalide', 'CCRIS 7107', 'EINECS 228-000-8', 'UNII-822Q956KGM', '822Q956KGM', 'DL-NBP', 'N-butylphthalide', '(+/-)-3-BUTYLPHTHALIDE', '3-Butyl-2-benzofuran-1(3H)-one', '3-n-Butylphthalide;3-Butylphthalide', 'MFCD01704513', '(S)-3-Butyl-1(3H)-isobenzofuranone', '3-butyl-1,3-dihydro-2-benzofuran-1-one', '3-butyl-3H-2-benzofuran-1-one', 'butilftalida', 'butylphthalidum', '3-butyl-3H-isobenzofuran-1-one', '(+/-)-butylphthalide', 'Rac-3-n-butylphthalide', 'dibutyl2,2-thiobisacetate', 'SCHEMBL716879', 'CHEMBL248594', 'BUTYLPHTHALIDE [WHO-DD]', '3-butyl-3H-2-benzouran-1-one', 'DTXSID50863687', 'CHEBI:177504', 'HMS3886B22', '3-N-BUTYLPHTHALIDE [FHFI]', 'BCP30933', 'HY-B0647', 's9263', 'AKOS005362658', 'CCG-266504', 'CS-3609', 'DB12749', '3-N-Butylphthalide, >=98% (HPLC)', 'AC-35096', 'AS-56990', 'SY231947', '3-Butylphthalide pound>>3-n-Butylphthalide', 'FT-0698673', 'NS00012065', 'C17854', 'A868915', 'Q5003180', '3-butyl phthalide', 'Butylphthalide (Natural)', '93133-67-6', '3-n-Butylphthalide; 3-Butylphthalide', 'Butylphthalide', 'Butylphthalide', '6066-49-5']	190.09938	2.978880000000001	missing	mcebio	pluskal_mce_1D3_C3_id
PMXMIIMHBWHSKN-UHFFFAOYSA-N	PMXMIIMHBWHSKN	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1	Paliperidone	['Paliperidone', '144598-75-4', '9-Hydroxyrisperidone', 'Invega', '3-(2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', 'C23H27FN4O3', 'RO76477', 'R-76477', 'RO-76477', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', 'HSDB 8148', 'UNII-838F01T721', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-', 'NSC-759623', 'CHEMBL1621', '4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-', '838F01T721', 'CHEBI:83804', '144598-75-4 (free base)', 'MFCD00871802', '9-hydroxy risperidone', 'NSC 759623', '(9RS)-3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl))ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one', 'PALIPERIDONE (MART.)', 'PALIPERIDONE [MART.]', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8-tetrahydro-9-hydroxy-2-methyl-', '4H-Pyrido(2,1-a)pyrimidin-4-one, 6,7,8,9-tetrahydro-3-(2-(4-(6-fluro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-9-hydroxy-2-methyl-', 'PALIPERIDONE (USP-RS)', 'PALIPERIDONE [USP-RS]', 'Paliperidone [INN]', 'PALIPERIDONE (USP MONOGRAPH)', 'PALIPERIDONE [USP MONOGRAPH]', '9 OH risperidone', '9 Hydroxyrisperidone', 'PALLIPERIDONE', 'RISPERIDONE IMPURITY C (EP IMPURITY)', 'RISPERIDONE IMPURITY C [EP IMPURITY]', '9 Hydroxy risperidone', 'R 76477', 'DTXSID7049059', 'paliperidonum', 'Paliperidona', 'rac-paliperidone', 'RAC 9-HYDROXY RISPERIDONE', '(RS)-paliperidone', 'racemic paliperidone', '(9RS)-3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '3-(2-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)ETHYL)-6,7,8,9-TETRAHYDRO-9-HYDROXY-2-METHYL-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', 'Paliperidone [USAN:INN:BAN:JAN]', '(+-)-paliperidone', 'Invega (TN)', 'Paliperidone- Bio-X', 'Risperidone-M 9-hydroxy', 'PALIPERIDONE [MI]', 'PALIPERIDONE [JAN]', 'PALIPERIDONE [USAN]', 'PALIPERIDONE [VANDF]', 'JNS-007ER', 'MLS004773953', 'PALIPERIDONE [WHO-DD]', 'SCHEMBL436689', 'Paliperidone (JAN/USP/INN)', 'GTPL7258', 'PALIPERIDONE [EMA EPAR]', 'CHEBI:82978', 'N05AX13', 'Paliperidone, >=98% (HPLC)', 'BCPP000132', 'HMS3261B06', 'HMS3743M09', 'HMS3887K15', 'PALIPERIDONE [ORANGE BOOK]', 'AMY24885', 'BCP02338', 'HY-A0019', '**See P141000**', 'Tox21_500562', 'BDBM50252513', 'HB1798', 's1724', 'AKOS005266713', 'AKOS016339656', 'AKOS025392164', 'AC-1282', 'BCP9001047', 'CCG-221866', 'CS-0386', 'DB01267', 'KS-1279', 'LP00562', 'PB27526', 'SDCCGSBI-0633730.P001', 'NCGC00186014-01', 'NCGC00186014-12', 'NCGC00261247-01', '3-(2-(4-(6-fluoro-3-(1,2-benzisoxazolyl))-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one', '9-Hydroxyrisperidone, 1mg/ml in Methanol', 'AS-13860', 'BP164223', 'SMR001456280', 'Risperidone impurity, 9-hydroxyrisperidone-', '9-Hydroxyrisperidone 1.0 mg/ml in Methanol', 'P1897', 'C21516', 'D05339', 'EN300-119503', 'L023985', 'Q423292', 'SR-02000000862', 'Q-101425', 'SR-02000000862-3', 'BRD-A99888680-001-04-6', 'Z1521553597', 'Paliperidone, United States Pharmacopeia (USP) Reference Standard', 'RISPERIDONE IMPURITY, 9-HYDROXYRISPERIDONE- [USP IMPURITY]', 'RISPERIDONE IMPURITY, 9-HYDROXYRISPERIDONE-(USP IMPURITY)', '(+/-)-3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '(9RS)-3-(2-(4-(6-Fluoro-1,2-benzoisoxazol-3-yl)piperidin-1-yl)ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one', '(9RS)-3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one (9-Hydroxyrisperidone)', '3-(2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '3-[ 2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[ 2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin4-one', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol- 3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hy droxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]-pyrimidin-4-one', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one, 9-Hydroxyrisperidone', '3-[2-[4-(6-Fluoro-1,2-Benzisoxazol-3-yl)-1-Piperidinyl]Ethyl]-9-Hydroxy-6,7,8,9-Tetrahydro-2-Methyl-4H-Pyrido[1,2-a]-Pyrimidin-4-One', '3-{2-[4-(6-fluoro-1,2-benzoisoxazol-3-yl)-1-piperidinyl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-alpha]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '4H-yrido[1,2-]yrimidin-4-ne, 3-2-4-(6-luoro-1,2-enzisoxazol-3-l)-1-iperidinyl]thyl]-6,7,8,9-etrahydro-9-ydroxy-2-ethyl-', 'rac-3-(2-(4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl)ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one', '9-OH-risperidone', '(R)-9-Hydroxy Risperidone', 'FT-0600425', 'FT-0670101', 'FT-0670102', '3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-9-hydroxy-2-methyl-6,7,8,9- tetrahydro-pyrido[1,2-a]pyrimidin-4-one', 'Paliperidone', 'Paliperidone', '144598-75-4']	426.206719	3.333950000000003	positive	mcebio	pluskal_mce_1D3_C3_id
BTVYFIMKUHNOBZ-ODRIEIDWSA-N	BTVYFIMKUHNOBZ	COC1C=COC2(C)Oc3c(C2=O)c2c(C(=O)C(=CC2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=CC2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c3C	Rifamycin S	['Rifamycin S', '13553-79-2', 'Rifomycin S', 'Rifampicin S', 'NCI 144-130', 'Rifamycin, 1,4-dideoxy-1,4-dihydro-1,4-dioxo-', 'PI53N820JV', 'CHEBI:34948', '1,4-Dideoxy-1,4-dihydro-1,4-dioxorifamycin', 'Rafamycin S', 'EINECS 236-938-4', 'NSC 144130', 'BRN 0604802', 'UNII-PI53N820JV', 'rifamycin-S', 'NSC144130', 'NSC-144130', 'RIFAMYCIN S [MI]', 'SCHEMBL415695', 'CHEMBL236921', 'RIFAMYCIN S [EP IMPURITY]', 'DTXSID301043935', 'MFCD06198807', 's4425', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,6,9,11(2H)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate', 'RIFAXIMIN IMPURITY E [EP IMPURITY]', 'RIFAMYCIN SODIUM IMPURITY B [EP IMPURITY]', 'Q27116328', '((2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-TRIHYDROXY-23-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-1,6,9,11-TETRAOXO-1,2-DIHYDRO-2,7-(EPOXYPENTADECA(1,11,13)TRIENAZANO)NAPHTHO(2,1-B)FURAN-21-YL ACETATE', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate', 'Rifamycin S', 'Rifamycin S', '13553-79-2']	695.294176	2.4866600000000005	missing	mcebio	pluskal_mce_1D3_C3_id
BFSYFTQDGRDJNV-AYHFEMFVSA-N	BFSYFTQDGRDJNV	NC(CCCCNCC(=O)C(O)C(O)C(O)CO)C(=O)O	N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	fructosyl-lysine	['fructosyl-lysine', 'Fructosyllysine', 'fructoselysine', 'Fructose lysine', 'epsilon-Fructoselysine', '21291-40-7', 'epsilon-fructosyl-L-lysine', 'F2RDS6J0Y0', 'N(6)-(1-deoxy-D-fructos-1-yl)-L-lysine', 'L-Lysine, N6-(1-deoxy-D-fructos-1-yl)-', '1-{[(5S)-5-amino-5-carboxypentyl]amino}-1-deoxy-D-fructose', 'N6-((3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl)-L-lysine', 'N6-(D-fructosyl)-L-lysine', '(2S)-2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid', 'UNII-F2RDS6J0Y0', 'SCHEMBL1115953', '.EPSILON.-FRUCTOSELYSINE', 'CHEBI:24109', 'DTXSID301045836', 'AKOS040741768', '.EPSILON.-N-DEOXYFRUCTOSYLLYSINE', 'HY-129380', 'CS-0105134', 'G17696', '1-DEOXY-1-(.EPSILON.-N-L-LYSINO)-D-FRUCTOSE', 'Q25101009', 'N.EPSILON.-(1-DEOXY-D-FRUCTOS-1-YL)-L-LYSINE', 'WURCS=2.0/1,1,0/[hO122h_1*NCCCCC^SCO/8=O/7N]/1/', 'fructosyl-lysine', 'Fructosyl-lysine', '21291-40-7']	308.158351	-3.197699999999996	both	mcebio	pluskal_mce_1D3_C3_id
WKSAUQYGYAYLPV-UHFFFAOYSA-N	WKSAUQYGYAYLPV	CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1	CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1	pyrimethamine	"['pyrimethamine', '58-14-0', 'Daraprim', 'Chloridine', '5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine', 'Diaminopyritamin', 'Ethylpyrimidine', 'Pirimecidan', 'Pirimetamin', 'Chloridin', 'Chloridyn', 'Pirimetamina', 'Darachlor', 'Erbaprelina', 'Khloridin', 'Primethamine', 'Pyrimethamin', 'Malocid', 'Malocide', 'Tindurin', 'Pyrimethaminum', 'Darapram', 'Daraprime', 'Malacid', '5-(4-CHLOROPHENYL)-6-ETHYL-2,4-PYRIMIDINEDIAMINE', 'Pyremethamine', 'Daraclor', 'Maloprim', '2,4-Pyrimidinediamine, 5-(4-chlorophenyl)-6-ethyl-', '2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine', 'TCMDC-125860', 'RP 4753', '2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine', 'BW 50-63', '2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine', 'NCI-C01683', ""5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine"", 'GNF-Pf-5586', 'WR 2978', 'Pirimetamina [INN-Spanish]', 'Pyrimethaminum [INN-Latin]', 'NSC-3061', '5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine', 'CCRIS 546', '4753 R.P.', 'NSC 3061', 'EINECS 200-364-2', 'UNII-Z3614QOX8W', 'BRN 0219864', 'CHEBI:8673', 'Z3614QOX8W', 'DTXSID9021217', '2,4-Pyrimidinediamine, 5-(p-chlorophenyl)-6-ethyl-', 'AI3-25005', 'HSDB 8042', 'NSC3061', 'TCMDC-123831', 'CHEMBL36', '5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE', 'RP-4753', 'WR-2978', 'Pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-', 'MLS000028606', 'MLS002701881', 'DTXCID601217', 'Pyrimethamine [USP:INN:BAN:JAN]', '5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine', 'FANSIDAR COMPONENT PYRIMETHAMINE', 'CAS-58-14-0', 'NCGC00016256-08', 'SMR000058714', 'Tinduring', 'PYRIMETHAMINE COMPONENT OF FANSIDAR', 'Pirimetamina [Spanish]', 'Pirimetamina (INN-Spanish)', 'Pyrimethaminum (INN-Latin)', 'PYRIMETHAMINE (IARC)', 'PYRIMETHAMINE [IARC]', 'CP6', 'PYRIMETHAMINE (MART.)', 'PYRIMETHAMINE [MART.]', 'PYRIMETHAMINE (USP-RS)', 'PYRIMETHAMINE [USP-RS]', 'BRD9204', 'BRD-9204', 'Pyrimethamine (USP:INN:BAN:JAN)', 'PYRIMETHAMINE (EP MONOGRAPH)', 'PYRIMETHAMINE [EP MONOGRAPH]', 'PYRIMETHAMINE (USP MONOGRAPH)', 'PYRIMETHAMINE [USP MONOGRAPH]', 'Daraprim (TN)', 'Pyrimethamine (Pyr)', 'SR-01000003150', 'CRL-8131 & Pyrimethamine', 'CRL-8142 & Pyrimethamine', 'Lactoferrin B & Pyrimethamine', 'Lactoferrin H & Pyrimethamine', 'Pyrimethamine (JAN/USP/INN)', 'AZT + Pyrimethamine combination', 'EXR-101', '5-(p-chlorophenyl)-6-ethyl-2,4-diaminopyrimidine', 'Prestwick_504', '5-(4-chlorophenyl)-2,4-diamino-6-ethylpyrimidine', 'MFCD00057350', 'BW 5063', 'Daraclor (Salt/Mix)', 'Spectrum_000906', '4km0', 'CPD000058714', 'Opera_ID_1437', 'Prestwick0_000037', 'Prestwick1_000037', 'Prestwick2_000037', 'Prestwick3_000037', 'Spectrum2_000886', 'Spectrum3_001701', 'Spectrum4_000494', 'Spectrum5_001447', 'PYRIMETHAMINE [MI]', 'PYRIMETHAMINE [INN]', 'PYRIMETHAMINE [JAN]', 'cid_4993', 'NCIOpen2_008313', 'BIDD:PXR0173', 'SCHEMBL25129', 'BSPBio_000133', 'BSPBio_003282', 'KBioGR_001007', 'KBioSS_001386', 'PYRIMETHAMINE [VANDF]', 'MLS001148621', 'MLS002454446', 'BIDD:GT0149', 'DivK1c_000652', 'SPECTRUM1500520', 'SPBio_000672', 'SPBio_002054', 'PYRIMETHAMINE [WHO-DD]', 'PYRIMETHAMINE [WHO-IP]', 'BPBio1_000147', 'GTPL4800', 'BDBM18512', 'HMS502A14', 'KBio1_000652', 'KBio2_001386', 'KBio2_003954', 'KBio2_006522', 'KBio3_002502', 'P01BD01', 'NINDS_000652', 'Pirimecidan;Pirimetamin;RP 4753', 'HMS1568G15', 'HMS1920N12', 'HMS2092E13', 'HMS2095G15', 'HMS2235A17', 'HMS3259C04', 'HMS3371L07', 'HMS3655D09', 'HMS3675P11', 'HMS3712G15', 'HMS3743O05', 'HMS3871I03', 'Pharmakon1600-01500520', 'PYRIMETHAMINE [GREEN BOOK]', 'PYRIMETHAMINE [ORANGE BOOK]', '2, 5-(p-chlorophenyl)-6-ethyl-', '2, 5-(4-chlorophenyl)-6-ethyl-', 'Tox21_110332', 'Tox21_201834', 'Tox21_300129', 'CCG-39626', 'NSC757306', 'PYRIMETHAMINUM [WHO-IP LATIN]', 'AKOS015892534', 'Tox21_110332_1', 'AB02313', 'AC-7879', 'CS-1717', 'DB00205', 'KS-5223', 'NC00528', 'NSC-757306', 'IDI1_000652', 'NCGC00016256-01', 'NCGC00016256-02', 'NCGC00016256-03', 'NCGC00016256-04', 'NCGC00016256-05', 'NCGC00016256-06', 'NCGC00016256-07', 'NCGC00016256-09', 'NCGC00016256-10', 'NCGC00016256-11', 'NCGC00016256-12', 'NCGC00016256-13', 'NCGC00016256-14', 'NCGC00016256-16', 'NCGC00016256-17', 'NCGC00023188-03', 'NCGC00023188-04', 'NCGC00023188-05', 'NCGC00023188-06', 'NCGC00023188-07', 'NCGC00254199-01', 'NCGC00259383-01', 'WLN: T6N CNJ BZ DZ ER DG& F2', 'HY-18062', 'NCI60_002604', 'SBI-0051500.P003', 'AB00052084', 'FT-0631253', 'NS00001824', 'P2037', 'S2006', 'SW196698-3', '5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidine', 'C07391', 'D00488', 'EN300-118717', 'MLS-0002822.0001', '2,4-diamino-5-p-chlorophenyl-6-ethylpyrimidine', 'AB00052084-21', 'AB00052084_22', 'AB00052084_25', '2,4-diamino-5(4-chlorophenyl)-6-ethylpyrimidine', '2,4-Diamono-5-(p-chlorophenyl)-6-ethylpyrimidine', 'A831755', 'L000713', 'Pyrimethamine, VETRANAL(TM), analytical standard', 'Pyrimidine,4-diamino-5-(p-chlorophenyl)-6-ethyl-', 'Q421072', '2,4,-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine', '2,4-diamino-5-(4-chloro-phenyl)-6-ethylpyrimidine', '2,4-diamino-6-ethyl-5-(4-chlorophenyl)pyrimidine', 'Q-201648', 'SR-01000003150-2', 'SR-01000003150-4', 'BRD-K88429204-001-05-4', 'BRD-K88429204-001-18-7', 'BRD-K88429204-001-21-1', 'BRD-K88429204-001-36-9', 'Z1515385085', '5-(P-CHLOROPHENYL)-6-ETHYL-2,4-PYRIMIDINEDIAMINE', 'Pyrimethamine, European Pharmacopoeia (EP) Reference Standard', 'Pyrimethamine, United States Pharmacopeia (USP) Reference Standard', 'DB-053158', '2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine, 97%', 'Pirimecidan; Pirimetamin; RP 4753', 'pyrimethamine', 'Pyrimethamine', '58-14-0']"	248.082874	1.3278499999999998	positive	mcebio	pluskal_mce_1D3_C3_id
LIZDKDDCWIEQIN-UHFFFAOYSA-O	LIZDKDDCWIEQIN	CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3c(c4c(cc3)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4)C2(C)C)C(C)(C)c2c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3ccc21	CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3c(c4c(cc3)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4)C2(C)C)C(C)(C)c2c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3ccc21	210892-23-2	['210892-23-2', 'CHEMBL1288738', 'Cy5.5', 'BDBM50331104', '6-(2-(-5-(3-ethyl-1,1-dimethyl-6,8-disulfo-1H-benzo[e]indol-2(3H)-ylidene)penta-1,3-dienyl)-1,1-dimethyl-6,8-disulfo-1H-benzo[e]indolium-3-yl)hexanoate', '1H-Benz[e]indolium, 2-[5-[3-(5-carboxypentyl)-1,3-dihydro-1,1-dimethyl-6,8-disulfo-2H-benz[e]indol-2-ylidene]-1,3-pentadien-1-yl]-3-ethyl-1,1-dimethyl-6,8-disulfo-, inner salt', 'EX-A1496', 'MS-31711', 'Sulfo-Cyanine5.5', '210892-23-2', 'Cy5.5', '210892-23-2']	917.174815	4.655480000000003	missing	mcebio	pluskal_mce_1D3_C3_id
YRUSTWBJNUPPQI-UHFFFAOYSA-N	YRUSTWBJNUPPQI	CCc1ccccc1COc1ccccc1C(=O)Nc1cnccc1	CCc1ccccc1COc1ccccc1C(=O)Nc1cnccc1	Ly93	['Ly93', '1883528-69-5', 'SMS2-IN-Ly93', 'CHEMBL4540510', '2-((2-Ethylbenzyl)oxy)-N-(pyridin-3-yl)benzamide', '2-[(2-ethylphenyl)methoxy]-N-pyridin-3-ylbenzamide', '2-[(2-ethylphenyl)methoxy]-N-(pyridin-3-yl)benzamide', 'SCHEMBL17551875', 'BDBM50529830', 'AKOS040741993', 'MS-25007', 'HY-114307', 'CS-0082022', 'G16759', 'Z3710857432', 'Ly93', 'Ly93', '1883528-69-5']	332.152478	3.4681500000000023	positive	mcebio	pluskal_mce_1D3_C4_id
ITIXDWVDFFXNEG-JHOUSYSJSA-N	ITIXDWVDFFXNEG	NCCCCC(NC(=O)C(Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1	NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1	Olcegepant	['Olcegepant', '204697-65-4', 'Olcegepant [INN]', 'BIBN 4096BS', 'BIBN 4096 BS', 'BIBN-4096BS', 'BIBN-4096', 'BIBN4096BS', 'bibn4096', 'BIBN 4096', 'WOA5J8TX6M', 'N-((1R)-2-(((1S)-5-Amino-1-((4-(pyridin-4-yl)piperazin-1-yl)carbonyl)pentyl)amino)-1-(3,5-dibromo-4-hydroxybenzyl)-2-oxoethyl)-4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidine-1-carboxamide', 'BIBN-4096 BS', 'CHEMBL207197', 'N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide', 'UNII-WOA5J8TX6M', 'BIBN-4096;BIBN 4096BS', 'OLCEGEPANT [WHO-DD]', 'GTPL702', 'SCHEMBL2252127', 'DTXSID10174443', 'BCP29403', 'BDBM50184069', 'AKOS024458225', 'CS-0360', 'DB04869', '(R-(R*,S*))-N-(2-((5-amino-1-((4-(4-pyridinyl)-1-piperazinyl)carbonyl)pentyl)amino)-1-((3,5-dibromo-4-hydroxyphenyl)methyl)-2-oxoethyl)-4-(1,4-dihydro-2-oxo-3(2H)quinazolinyl)-1-piperidinecarboxamide', 'HY-10095', 'MS-31609', 'N-[2-[5-Amino-1(S)-[4-(4-pyridinyl)piperazin-1-ylcarbonyl]pentylamino]-1(R)-(3,5-dibromo-4-hydroxybenzyl)-2-oxoethyl]-4-(2-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)piperidine-1-carboxamide', 'NS00073138', '(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide', 'A919694', 'Q7083300', 'Z2037281222', 'BIBN-4096; BIBN4096; BIBN 4096; BIBN-4096BS; BIBN4096BS;  Olcegepant', '1-[3,5-Dibromo-N-[[4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-1-piperidinyl]carbonyl]-D-tyrosyl-L-lysyl]-4-(4-pyridinyl)-piperazine', 'N-((R)-1-((S)-6-amino-1-oxo-1-(4-(pyridin-4-yl)piperazin-1-yl)hexan-2-ylamino)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide', 'N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3', 'N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide', 'N-{(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide', 'BIBN-4096;BIBN-4096BS;BIBN4096BS;BIBN 4096BS', '586368-06-1', 'Olcegepant (hydrochloride)', 'Olcegepant hydrochloride', 'N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;hydrochloride', 'BIBN-4096 hydrochloride', 'BIBN4096BS hydrochloride', 'SCHEMBL5665838', 'HY-10095A', 'CS-6321', 'MS-31692', 'BIBN-4096 hydrochloride; BIBN4096BS hydrochloride', 'Olcegepant', 'Olcegepant (hydrochloride)', '586368-06-1']	867.20669	3.074550000000004	missing	mcebio	pluskal_mce_1D3_C4_id
NREKKBAMVWQRES-MRXNPFEDSA-N	NREKKBAMVWQRES	Cn1cc(S(=O)(=O)C(C)(F)C2CCN(C(=O)Nc3nocc3)CC2)c(C(F)F)n1	Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3nocc3)CC2)c(C(F)F)n1	Danicamtiv	['Danicamtiv', '1970972-74-7', 'Danicamtiv [INN]', 'MYK-491', 'Danicamtiv [USAN]', 'SAR440181', '7B2CS922HI', 'Danicamtiv [USAN:INN]', 'UNII-7B2CS922HI', 'MYK491', 'WHO 10942', 'SAR-440181', '1-Piperidinecarboxamide, 4-((1R)-1-((3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)sulfonyl)-1-fluoroethyl)-N-3-isoxazolyl-', '4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide', 'Danicamtiv (USAN/INN)', 'Danicamtiv (MYK-491)', 'CHEMBL4594304', 'SCHEMBL17942536', 'EX-A5015', 's9948', 'AKOS040741594', 'SAR 440181;MYK-491', 'MS-27793', 'HY-109128', 'CS-0086762', 'D11824', 'G17427', '(R)-4-(1-((3-(Difluoromethyl)-1-methyl-1H-pyrazol-4-yl)sulfonyl)-1-fluoroethyl)-N-(isoxazol-3-yl)piperidine-1-carboxamide', '4-((1R)-1-((3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOL-4-YL)SULFONYL)-1-FLUOROETHYL)-N-(1,2-OXAZOL-3-YL)PIPERIDINE-1-CARBOXAMIDE', '4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-ylsulfonyl]-1-fluoroethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide', 'Danicamtiv', 'Danicamtiv', '1970972-74-7']	435.11881	2.20587	both	mcebio	pluskal_mce_1D3_C4_id
UUQMNUMQCIQDMZ-UHFFFAOYSA-N	UUQMNUMQCIQDMZ	CNCCc1ccccn1	CNCCc1ccccn1	betahistine	['betahistine', '5638-76-6', '2-(2-METHYLAMINOETHYL)PYRIDINE', 'Vasomotal', 'N-methyl-2-(pyridin-2-yl)ethanamine', 'Serc base', '2-Pyridineethanamine, N-methyl-', 'N-Methyl-2-pyridineethanamine', 'PT 9 base', '2-[2-(Methylamino)ethyl]pyridine', 'Sinmenier (free base)', 'N-methyl-2-pyridin-2-ylethanamine', 'Betahistina', 'Betahistinum', 'Serc', 'N-Methyl-2-pyridineethylamine', 'methyl[2-(pyridin-2-yl)ethyl]amine', '2-(2-(Methylamino)ethyl)pyridine', '[2-(2-Pyridyl)ethyl]methylamine', 'Pyridine, 2-(2-methylaminoethyl)-', 'NSC 42617', 'Betahistine hydrochloride', 'Betahistine free base', '5638-76-6 (free base)', '(2-(2-Pyridyl)ethyl)methylamine', '2-(beta-Methylaminoethyl)pyridine', 'Pyridine, 2-[2-(methylamino)ethyl]-', 'N-Methyl-N-(2-pyridin-2-ylethyl)amine', 'CHEMBL24441', 'CHEBI:35677', 'beta-Histine', 'X32KK4201D', 'Betahistine (INN)', 'N-Methyl-2-(2-pyridinyl)ethanamine', 'NSC-42617', 'N-Methyl-2-(pyridin-2-yl)ethan-1-amine', 'BETAHISTINE [INN]', 'PYRIDINE, 2-(2-(METHYLAMINO)ETHYL)-', 'Betaistina [DCIT]', 'Betaistina', 'Betahistine [INN:BAN]', 'Betahistinum [INN-Latin]', 'Betahistina [INN-Spanish]', 'EINECS 227-086-4', 'N-Methyl-N-beta-(2-pyridyl)ethylamine', 'BRN 0112294', 'N-Methyl-N-[2-(2-pyridyl)ethyl]amine', 'Vestibo', 'UNII-X32KK4201D', 'Ethyl nipicotate', '.beta.-Histine', 'Vestibo (TN)', 'HISTALEAN', 'Methyl-(2-pyridin-2-yl-ethyl)-amine', 'Spectrum_000274', 'BETAHISTINE [MI]', 'Betahistine dihdrochloride', 'Prestwick0_000543', 'Prestwick1_000543', 'Prestwick2_000543', 'Prestwick3_000543', 'Spectrum2_001191', 'Spectrum3_001735', 'Spectrum4_000254', 'Spectrum5_001393', 'BETAHISTINE [VANDF]', 'EC 227-086-4', '2-(methylaminoethyl)pyridine', 'BETAHISTINE [MART.]', '(2-Methylaminoethyl)pyridine', 'BETAHISTINE [WHO-DD]', 'BSPBio_000585', 'BSPBio_003410', 'KBioGR_000688', 'KBioSS_000754', 'methyl(2-pyridinyl)ethylamine', 'MLS000028903', 'DivK1c_000602', 'SCHEMBL125582', 'SPBio_001261', 'SPBio_002506', 'BPBio1_000645', 'cid_203875', 'OBE101', 'DTXSID3022665', '2-(2(methylamino)ethyl)pyridine', '2-(2-methylaminoethyl) pyridine', 'BDBM96589', 'GTPL11937', 'KBio1_000602', 'KBio2_000754', 'KBio2_003322', 'KBio2_005890', 'KBio3_002630', 'EX-A921', 'NINDS_000602', '2-(2-methylamino-ethyl)-pyridine', 'HMS3886O12', 'BCP16849', 'HY-B0524', 'Methyl-(2-pyridin-2-ylethyl)amine', 'N-methyl-2-pyridin-2-ylethaneamine', 'NSC42617', 'AKOS BBS-00002883', '2-(.beta.-Methylaminoethyl)pyridine', '2-[2-(N-methylamino)ethyl]pyridine', 'AR1013', 'methyl-(2-pyridin-2-yl-ethyl)amine', 'MFCD00006362', 's5619', 'AKOS000255727', 'N-methyl-2-(pyridine-2-yl)ethanamine', '2-(2-Methylaminoethyl)pyridine, 97%', 'CCG-266132', 'DB06698', 'N-Methyl-2-(2-pyridinyl)ethanamine #', 'PS-4217', 'SB17406', 'SB37365', 'IDI1_000602', 'NCGC00093362-02', 'NCGC00093362-03', 'N-Methyl-N-.beta.-(2-pyridyl)ethylamine', 'SMR000059096', 'SBI-0051588.P003', 'AB00053577', 'CS-0009496', 'NS00006018', 'EN300-17834', 'D07522', 'methyl-[2-(2-pyridyl)ethyl]amine;hydrochloride', 'AB00053577_12', 'AB00053577_13', 'N-methyl-2-(2-pyridinyl)ethanamine;hydrochloride', 'N-methyl-2-pyridin-2-yl-ethanamine;hydrochloride', 'Q368995', 'Q-200707', 'BRD-K91315211-300-02-4', 'BRD-K91315211-334-02-3', 'F2158-0901', 'BBL004908', 'STK801447', 'DB-052905', 'FT-0622910', 'FT-0669217', '54856-23-4', 'Betahistine (mesylate)', 'Betahistine mesylate', 'Betahistine mesilate', 'Meginalisk', 'Merislon', 'Extovyl', 'Melopat', '2-Pyridineethanamine, N-methyl-, dimethanesulfonate', 'Tenyl', 'Betahistine Methanesulfonate', 'betahistine dimesylate', 'methanesulfonic acid;N-methyl-2-pyridin-2-ylethanamine', 'X1L0E3R43Y', '2-[2-(Methylamino)ethyl]pyridine Methanesulfonate', 'Riptonin', 'EINECS 259-377-7', 'UNII-X1L0E3R43Y', 'Tenoxican', 'Suzutolon (TN)', '2-(Ethylammonio)-N-methylpyridinium dimethanesulphonate', 'betahistine dimethanesulfonate', 'Betahistine mesilate (JP17)', 'BETAHISTINE DI MESYLATE', 'SCHEMBL194604', 'CHEMBL4303472', 'CHEBI:31274', 'HMS2096N07', 'HMS3713N07', 'HMS3886K08', 'BCP13129', 'HY-D0237', 'BETAHISTINE MESILATE [MART.]', 'MFCD00211321', 's5498', 'BETAHISTINE MESILATE [WHO-DD]', 'AKOS015898737', 'CCG-220543', 'AC-23916', 'BETAHISTINE MESILATE [EP IMPURITY]', 'BETAHISTINE MESILATE [EP MONOGRAPH]', 'DB-052657', 'B1424', 'CS-0010146', 'FT-0622912', 'D01592', 'D87714', 'n-methyl-2-pyridineethylamine dimethanesulfonate', 'Bethahistinemethanesulfonate;Betahistine Mesilate', 'N-Methyl-2-(2-pyridinyl)ethanamine methanesulfonate', 'SR-01000722006-3', 'W-105601', 'Q27293318', 'N-methyl-2-(pyridin-2-yl)ethanamine dimethanesulfonate', '2-PYRIDINEETHANAMINE, N-METHYL-, DIMETHANESULPHONATE', 'N-Methyl-2-(pyridin-2-yl)ethan-1-amine dimethanesulfonate', '2-PYRIDINEETHANAMINE, N-METHYL-, METHANESULFONATE (1:2)', '2-PYRIDINEETHANAMINE, N-METHYL-, METHANESULPHONATE (1:2)', 'betahistine', 'Betahistine (mesylate)', '54856-23-4']	136.100048	0.7887899999999999	positive	mcebio	pluskal_mce_1D3_C4_id
LKBHAGGICJWHQQ-UHFFFAOYSA-N	LKBHAGGICJWHQQ	O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1	O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1	GNE-618	['GNE-618', '1362151-42-5', 'N-(4-{[3-(Trifluoromethyl)phenyl]sulfonyl}benzyl)-2h-Pyrazolo[3,4-B]pyridine-5-Carboxamide', 'CHEMBL3260358', 'N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', '2P1', 'SCHEMBL174048', '4o13', '4o15', 'LKBHAGGICJWHQQ-UHFFFAOYSA-N', 'BDBM50011266', 'AKOS040741800', 'HY-12628', 'MS-28436', 'CS-0012107', 'G14482', 'Q27453159', '1H-Pyrazolo[3,4-b]pyridine-5-carboxamide, N-[[4-[[3-(trifluoromethyl)phenyl]sulfonyl]phenyl]methyl]-', 'GNE-618', 'GNE-618', '1362151-42-5']	460.081696	2.930930000000001	both	mcebio	pluskal_mce_1D3_C4_id
TZKBVRDEOITLRB-UHFFFAOYSA-N	TZKBVRDEOITLRB	Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	1257628-77-5	['1257628-77-5', 'GZD824', 'olverembatinib', 'GZD-824', '3-((1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'HQP1351', '4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', 'GZD 824', 'Olverembatinib [USAN]', 'HQP-1351', 'KV1M7Q3CBP', 'CHEMBL2316582', 'D-824', 'Benzamide, 4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-', 'Olverembatinib dimesylate', 'HQP1351 DIMESYLATE', 'HQP-1351 DIMESYLATE', '4-Methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)benzamide', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', 'Benzamide, 4-methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-', '4-Methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide', 'T3X', 'HQP1351 free base', 'HQP-1351 free base', 'UNII-KV1M7Q3CBP', 'OLVEREMBATINIB [INN]', 'SCHEMBL3424528', 'OLVEREMBATINIB [WHO-DD]', 'GTPL10630', 'EX-A829', 'TZKBVRDEOITLRB-UHFFFAOYSA-N', 'BCP07502', 'BDBM50425780', 'MFCD26142930', 'WHO 11221', 'AKOS026750647', 'CS-1444', 'SB16617', 'compound 10a [PMID: 23301703]', 'NCGC00351607-06', 'AC-35436', 'AS-75170', 'HY-15666', 'SY311902', 'FT-0700150', 'C72036', 'A899056', 'J-690110', '3-[(1H-Pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide', 'A16264', '1421783-64-3', 'GZD824 (dimesylate)', 'GZD824 Dimesylate', 'GZD-824 Dimesylate', 'Olverembatinib (dimesylate)', 'D-824 dimesylate', 'NPJ9AW8AZR', 'methanesulfonic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', '3-((1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide dimethanesulfonate', 'Benzamide, 4-methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-, methanesulfonate (1:2)', 'UNII-NPJ9AW8AZR', 'SCHEMBL14953403', 'LEVIGHXVOVROGW-UHFFFAOYSA-N', 'GLXC-90385', 'HMS3653C17', 'BCP11025', 'EX-A1365', 'HY-15666A', 'AKOS026750482', 'CCG-270412', 'AC-35746', 'MS-31246', 'CS-0020021', 'S7194', 'SW219345-1', '4-Methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide dimesylate', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide; bis(methanesulfonic acid)', 'HQP1351 (dimesylate)', '1257628-77-5', 'GZD824 (dimesylate)', '1421783-64-3']	532.219844	3.5473300000000023	both	mcebio	pluskal_mce_1D3_C4_id
QLDDENZBVHBRKN-UHFFFAOYSA-N	QLDDENZBVHBRKN	CC1(C)C=Cc2c(O1)c(C=O)cc(CCn1c3ccccc3c3ccccc31)c2	CC1(C)C=Cc2c(O1)c(C=O)cc(CCn1c3ccccc3c3ccccc31)c2	BJE6-106	['BJE6-106', '1564249-38-2', '6-(2-(9h-carbazol-9-yl)ethyl)-2,2-dimethyl-2h-chromene-8-carbaldehyde', 'B106', '6-(2-carbazol-9-ylethyl)-2,2-dimethylchromene-8-carbaldehyde', 'AKOS040732609', 'MS-26254', 'HY-117800', 'CS-0068104', 'G16882', 'BJE6-106', 'BJE6-106', '1564249-38-2']	381.172879	4.550520000000004	positive	mcebio	pluskal_mce_1D3_C4_id
UFMNTAVTSIJODG-UHFFFAOYSA-N	UFMNTAVTSIJODG	O=c1nc(N2CCC(CN3CCC(C(F)(F)F)CC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-]	O=c1nc(N2CCC(CN3CCC(C(F)(F)F)CC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-]	Tuberculosis inhibitor 3	['Tuberculosis inhibitor 3', '2219325-28-5', 'CHEMBL4247938', 'Tuberculosis 3', 'AKOS040756342', 'MS-29707', 'HY-114147', 'CS-0076949', 'G17641', '8-nitro-6-(trifluoromethyl)-2-[4-[[4-(trifluoromethyl)-1-piperidyl]methyl]-1-piperidyl]-1,3-benzothiazin-4-one', '8-nitro-6-(trifluoromethyl)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazin-4-one', 'Tuberculosis inhibitor 3', 'Tuberculosis inhibitor 3', '2219325-28-5']	524.131681	4.729740000000005	positive	mcebio	pluskal_mce_1D3_C4_id
DLGOEMSEDOSKAD-UHFFFAOYSA-N	DLGOEMSEDOSKAD	O=NN(CCCl)C(=O)NCCCl	O=NN(CCCl)C(=O)NCCCl	carmustine	"['carmustine', '154-93-8', '1,3-Bis(2-chloroethyl)-1-nitrosourea', 'BCNU', 'Carmustin', 'Carmubris', 'Gliadel', 'Nitrumon', 'BiCNU', 'Becenun', 'Bischloroethyl nitrosourea', 'Bi CNU', 'Carmustinum', '1,3-Bis(2-chloroethyl)nitrosourea', 'Bischlorethylnitrosurea', 'Bischlorethylnitrosourea', 'Carmustina', 'Becenum', ""N,N'-BIS(2-CHLOROETHYL)-N-NITROSOUREA"", ""Urea, N,N'-bis(2-chloroethyl)-N-nitroso-"", 'Bis(2-chloroethyl)nitrosourea', 'NSC-409962', 'Bischloroethylnitrosourea', 'FDA 0345', 'SRI 1720', 'DTI 015', 'NCI-C04773', 'SK 27702', 'BiCNU (TN)', 'Carmustinum [INN-Latin]', 'Bis(2-chloroethyl)1-nitrosourea', 'Carmustina [INN-Spanish]', ""Bis-N,N'-(chloroethyl)nitrosourea"", 'Carmustine (98%)', 'CCRIS 810', 'Camustine', 'Carustine', 'NSC 409962', '1,3-Bis(beta-chloroethyl)-1-nitrosourea', 'Bis(chloroethyl)nitrosourea', 'EINECS 205-838-2', 'NSC409962', 'UNII-U68WG3173Y', 'BRN 2049744', 'CHEBI:3423', 'DTXSID8022743', 'AI3-52216', 'HSDB 7761', 'Urea, 1,3-bis(2-chloroethyl)-1-nitroso-', 'U68WG3173Y', 'bis-chloroethylnitrosourea', 'FDA-0345', 'SRI-1720', 'CHEMBL513', '1,3-bis(2-chloroethyl)-1-nitroso-urea', 'SK-27702', 'DTXCID002743', 'DTI-015', 'Carmustine [USAN:USP:INN:BAN]', 'MFCD00057706', '1,3-bis(2-chloroethyl)-3-nitrosourea', 'NCGC00015204-05', 'FIVB', '1,3-Bis(.beta.-chloroethyl)-1-nitrosourea', 'Gliadel Wafer', 'Carmustinum (INN-Latin)', 'Carmustina (INN-Spanish)', 'CARMUSTINE (MART.)', 'CARMUSTINE [MART.]', 'CARMUSTINE (USP-RS)', 'CARMUSTINE [USP-RS]', 'CARMUSTINE (EP IMPURITY)', 'CARMUSTINE [EP IMPURITY]', 'CARMUSTINE (EP MONOGRAPH)', 'CARMUSTINE [EP MONOGRAPH]', 'CARMUSTINE (USP MONOGRAPH)', 'CARMUSTINE [USP MONOGRAPH]', 'Carmustine (USAN:USP:INN:BAN)', 'BISCHLOROETHYL NITROSOUREA (IARC)', 'BISCHLOROETHYL NITROSOUREA [IARC]', 'CAS-154-93-8', 'BCNU [Chloroethyl nitrosoureas]', 'SR-01000075736', 'Nitrourean', 'BiCNU; Nitrumon', 'Carmustine- Bio-X', 'Prestwick_997', 'Gliadel (TN)', 'Bischloroethyl nitrosourea [Chloroethyl nitrosoureas]', 'Gliadel (MGI Pharm)', 'Spectrum_000265', 'Carmustine, >=98%', 'CARMUSTINE [MI]', 'CARMUSTINE [INN]', 'CARMUSTINE [JAN]', 'Spectrum4_000888', 'Spectrum5_000920', 'CAMUSTINE [VANDF]', 'CARMUSTINE [HSDB]', 'CARMUSTINE [USAN]', 'Lopac-C-0400', 'WLN: ONN2GVM2G', 'C 0400', 'bis(chloroethyl) nitrosourea', 'SCHEMBL4503', 'CARMUSTINE [WHO-DD]', 'Lopac0_000188', 'Carmustine (JAN/USP/INN)', 'KBioGR_001296', 'KBioSS_000745', 'MLS001333962', 'DivK1c_000835', 'bis-(2-Chloroethyl)nitrosourea', 'AMY382', 'GTPL6800', 'CARMUSTINE [ORANGE BOOK]', 'HMS502J17', 'KBio1_000835', 'KBio2_000745', 'KBio2_003313', 'KBio2_005881', 'L01AD01', 'NINDS_000835', 'HMS2092J22', 'HMS2230I05', 'HMS3260F17', 'HMS3369D17', 'Pharmakon1600-01503110', 'BCP27690', 'Tox21_110097', 'Tox21_500188', 'BDBM50015950', 'CCG-39925', 'NSC758392', 'STK624770', 'n,n-bis(2-chloroethyl)-n-nitrosourea', '1,3-bis(2-chlorethyl)-1-nitrosourea', 'AKOS005558013', 'Tox21_110097_1', 'BCP9000490', 'DB00262', 'LP00188', 'NSC-758392', 'SDCCGSBI-0050176.P004', 'IDI1_000835', 'Urea,3-bis(2-chloroethyl)-1-nitroso-', 'NCGC00015204-01', 'NCGC00015204-02', 'NCGC00015204-03', 'NCGC00015204-04', 'NCGC00015204-06', 'NCGC00015204-07', 'NCGC00015204-08', 'NCGC00015204-09', 'NCGC00015204-18', 'NCGC00093665-01', 'NCGC00093665-02', 'NCGC00093665-03', 'NCGC00093665-04', 'NCGC00260873-01', ""Urea,N'-bis(2-chloroethyl)-N-nitroso-"", 'AC-24196', 'AS-12106', 'BC164289', 'HY-13585', ""N,N''-Bis(2-chloroethyl)-N-nitrosourea"", 'NCI60_003931', 'SMR000058426', 'SBI-0050176.P003', 'WR-139021', 'C2634', 'EU-0100188', 'NS00005564', 'S3669', 'BCNU; 1,3-Bis(2-chloroethyl)-1-nitrosourea', 'C06873', 'D00254', 'EN300-123541', 'AB00052431-07', 'AB00052431_08', 'A809590', 'Q415869', 'SR-01000075736-1', 'SR-01000075736-3', 'W-108025', 'Z1269141329', 'Carmustine, United States Pharmacopeia (USP) Reference Standard', '1-(2-Chloroethyl)-1-([(2-chloroethyl)amino]carbonyl)-2-oxohydrazine #', 'FT-0602937', 'carmustine', 'Carmustine', '154-93-8']"	213.007182	1.157	missing	mcebio	pluskal_mce_1D3_C4_id
SYTBZMRGLBWNTM-JTQLQIEISA-N	SYTBZMRGLBWNTM	CC(C(=O)O)c1cc(F)c(-c2ccccc2)cc1	C[C@H](C(=O)O)c1cc(F)c(-c2ccccc2)cc1	esflurbiprofen	"['esflurbiprofen', '51543-39-6', '(S)-flurbiprofen', '(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylacetic acid', ""(S)-2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoic acid"", 'S-Flurbiprofen', '(S)-2-(2-fluorobiphenyl-4-yl)propanoic acid', '(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid', 'Flurbiprofen, (s)-', 'BTS 24332', 'BTS-24332', 'TT-063', 'J5ZZK9P7MX', '(S)-2-Fluoro-alpha-methyl-4-biphenylacetic acid', 'CHEMBL435298', 'CHEBI:42446', '(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid', 'Esflurbiprofen (JAN)', 'ESFLURBIPROFEN [JAN]', ""(S)-2-Fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid"", 'Esflurbiprofene', 'Esflurbiprofeno', 'Esflurbiprofenum', 'SFPP', 'SMR000471846', 'Esflurbiprofene [French]', 'Esflurbiprofenum [Latin]', '(S)-(+)-Flurbiprofen', 'Esflurbiprofeno [Spanish]', 'UNII-J5ZZK9P7MX', 'Esflurbiprofen [INN:BAN]', 'Flurwood', 'Urbifen', '(+)-Flurbiprofen', 'FLP', 'EINECS 257-263-1', 'flurbiprofen-(S)-(+)', 'ESFLURBIPROFEN [INN]', 'MLS001066337', 'MLS001333207', 'MLS001333208', 'SCHEMBL505817', 'GTPL9420', 'ESFLURBIPROFEN [WHO-DD]', ""(S)-2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoicacid"", 'DTXSID201316678', 'HMS2232E18', 'HMS3649P05', 'HMS3884I06', 'BCP24046', '(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylacetic acid (Flurbiprofen)', 'BDBM50172479', 'MFCD00866152', 'NSC685700', 's1679', 'AKOS016844131', 'CCG-266907', 'NSC-685700', 'AS-78108', 'HY-15123', 'NCI60_030810', 'NCI60_030811', 'CS-0003779', 'NS00088502', 'SW202926-2', 'A21120', 'D10254', 'SR-01000946685', '(S)-(+)-2-Fluoro-?-methyl-4-biphenylacetic acid', 'SR-01000946685-1', 'Q27104495', '(S)-(+)-2-Fluoro-.alpha.-methyl-4-biphenylacetic acid', ""(2S)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid"", '(S)-2-FLUORO-.ALPHA.-METHYL-4-BIPHENYLACETIC ACID', 'DB-008733', 'esflurbiprofen', '(S)-Flurbiprofen', '51543-39-6']"	244.089958	3.2460700000000013	missing	mcebio	pluskal_mce_1D3_C5_id
TYFQFVWCELRYAO-UHFFFAOYSA-N	TYFQFVWCELRYAO	O=C(O)CCCCCCC(=O)O	O=C(O)CCCCCCC(=O)O	Octanedioic acid	['Octanedioic acid', 'SUBERIC ACID', '505-48-6', 'Cork acid', '1,8-Octanedioic acid', '1,6-Hexanedicarboxylic acid', 'Hexamethylenedicarboxylic acid', 'Octane-1,8-dioic acid', '1,6-Dicarboxyhexane', 'NSC25952', 'MFCD00004428', '6U7Y4M9C1H', 'CHEBI:9300', 'DTXSID8021644', 'NSC-25952', '68937-72-4', 'UNII-6U7Y4M9C1H', 'Korksaeure', 'Oktandisaeure', 'Suberinsaeure', 'Korksaure', 'Kork Acid', '1,8-Octanedioate', 'EINECS 208-010-9', 'EINECS 273-084-1', 'NSC 25952', 'Octane-1,8-dioate', 'Suberic acid, 98%', 'Octane-1,8-dioic aid', '1,6-Hexanedicarboxylate', 'Hexamethylenedicarboxylate', 'AI3-52672', 'bmse000378', 'SUBERIC ACID [MI]', 'SCHEMBL3301', 'Octanedioic acid Suberic acid', 'BIDD:ER0503', 'DTXCID101644', 'CHEMBL1162491', 'NSC53777', 'STR03966', 'Tox21_200531', 'AC7522', 'BBL009289', 'LMFA01170001', 'NSC-53777', 's6220', 'STK801855', 'AKOS000119018', 'CS-W016016', 'HY-W015300', 'Suberic acid, purum, >=98.0% (T)', 'NCGC00164012-01', 'NCGC00164012-02', 'NCGC00164012-03', 'NCGC00258085-01', 'BP-27862', 'CAS-505-48-6', 'SY004501', 'DB-071218', 'AM20100233', 'NS00015186', 'O0023', 'EN300-19300', 'C08278', 'S-9000', 'AB00376809-03', 'Q899074', '932D754A-EE85-46C7-A95B-A93A3DC1EC61', 'F1905-7049', 'Z104473456', 'C8H14O4', 'FT-0655538', 'C8-120', 'C8-140', 'C8-180', 'C8-220', 'C8-260', 'C8-298', 'Octanedioic acid', 'Suberic acid', '505-48-6']	174.089209	1.4962000000000002	negative	mcebio	pluskal_mce_1D3_C5_id
RMWVZGDJPAKBDE-UHFFFAOYSA-N	RMWVZGDJPAKBDE	CC(=O)Oc1c(C(=O)O)ccc(C(F)(F)F)c1	CC(=O)Oc1c(C(=O)O)ccc(C(F)(F)F)c1	Triflusal	['Triflusal', '322-79-2', '2-Acetoxy-4-trifluoromethylbenzoic acid', 'Disgren', '2-Acetoxy-4-(trifluoromethyl)benzoic Acid', '2-acetyloxy-4-(trifluoromethyl)benzoic acid', 'Triflusal [INN]', '2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid', 'DRISGEN', 'Benzoic acid, 2-(acetyloxy)-4-(trifluoromethyl)-', '1Z0YFI05OO', 'alpha,alpha,alpha-Trifluoro-2,4-cresotic acid acetate', 'DTXSID8045305', 'Triflusal (INN)', 'NCGC00016431-01', '2-Acetoxy-4-trifluoromethyl-benzoic acid', 'CAS-322-79-2', 'Triflusalum', 'Grendis', 'Aflen', 'C10H7F3O4', 'Triflusalum [INN-Latin]', 'UR 1501', 'Triflusal [INN:BAN]', 'EINECS 206-297-5', 'UNII-1Z0YFI05OO', '4-Trifluoromethylsalicylic acid acetate', 'BRN 2945374', 'Tecnosal', 'Triflux', 'Prestwick_851', 'alpha,alpha,alpha-Trifluoro-2,4-creosotic acid acetate', 'TRIFLUSAL [MI]', 'Prestwick0_000528', 'Prestwick1_000528', 'Prestwick2_000528', 'Prestwick3_000528', 'TRIFLUSAL [MART.]', 'TRIFLUSAL [WHO-DD]', 'BSPBio_000515', '4-10-00-00619 (Beilstein Handbook Reference)', 'SCHEMBL136423', '3-Acetoxy-alpha,alpha,alpha-trifluoro-p-toluic acid', 'SPBio_002436', 'BPBio1_000567', 'CHEMBL1332032', 'DTXCID6025305', 'TRIFLUSAL [EP MONOGRAPH]', 'CHEBI:94721', '2,4-CRESOTIC ACID, alpha,alpha,alpha-TRIFLUORO-, ACETATE', 'HMS1569J17', 'HMS2096J17', 'HMS3652M11', 'HMS3713J17', 'HMS3885I13', 'BCP10024', 'HY-B0531', 'Tox21_110436', 'MFCD00866793', 's3200', 'UR1501', 'AKOS015890393', 'AC-1829', 'CCG-220528', 'CCG-222319', 'DB08814', 'MB01536', 'UR-1501', '2-acetoxy-4-trifluoromethyl benzoic acid', 'Acetyl-4-(trifluoromethyl)salicylic Acid', 'NCGC00016431-02', 'NCGC00016431-04', 'NCGC00016431-11', 'AS-63983', 'A5797', 'ACETYL-4-TRIFLUOROMETHYLSALICYLIC ACID', 'FT-0601555', 'SW196982-3', 'T3601', 'D07142', 'T72290', 'EN300-18567716', 'SR-01000872666', 'Q1758668', 'SR-01000872666-1', 'W-106849', 'BRD-K71696703-001-01-2', 'Triflusal; 2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid', 'Triflusal', 'Triflusal', '322-79-2']	248.029643	1.75707	missing	mcebio	pluskal_mce_1D3_C5_id
YWGDOWXRIALTES-NRFANRHFSA-N	YWGDOWXRIALTES	O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1	O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1	Bepotastine	['Bepotastine', '125602-71-3', 'Betotastine', '190786-43-7', 'Tau 284', 'bepotastina', 'bepotastinum', 'UNII-HYD2U48IAS', '(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid', 'HYD2U48IAS', '(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid', 'CHEBI:71204', '4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid', '1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-', '4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'DTXSID90904947', '(S)-4-(4-((4-Chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid', '(+)-4-(((S)-p-Chloro-alpha-2-pyridylbenzyl)oxy)-1-piperidinebutyric acid', '4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-ium-1-yl]butanoate', 'BEPOTASTINE (MART.)', 'BEPOTASTINE [MART.]', '1-Piperidinebutanoic acid, 4-((4-chlorophenyl)-2-pyridinylmethoxy)-', '4-((S)-(4-CHLOROPHENYL)-2-PYRIDINYLMETHOXY)-1-PIPERIDINEBUTANOIC ACID', '4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid', 'Bepotastine [INN]', 'Bepotastine [USAN:INN]', '1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-', 'Bepotastine >90%', 'BEPOTASTINE [MI]', 'Bepotastine (USAN/INN)', 'BEPOTASTINE [USAN]', 'BEPOTASTINE [VANDF]', 'SCHEMBL29459', 'BEPOTASTINE [WHO-DD]', 'GTPL7466', 'CHEMBL1201758', 'TQP0323', 'DTXCID201334062', '(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'CS-M1828', 'CS-M1895', 'HY-I0021', 's5940', 'AKOS015913983', 'AM84655', '(s)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid', 'NCGC00386356-02', 'NCGC00386356-05', 'AC-26366', 'AS-72863', 'NS00068360', 'D09705', 'D72208', 'AB01565803_02', 'EN300-6496553', 'J-519839', 'Q4890915', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)-methoxy]piperidino]butanoic acid', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]-butanoic acid', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]butanoic acid', '1-Piperidinebutyric acid, (+)-4-(((S)-p-chloro-2-pyridylbenzyl)oxy)-', '(+)-4-(((S)-P-CHLORO-.ALPHA.-2-PYRIDYLBENZYL)OXY)-1-PIPERIDINEBUTYRIC ACID', '(S)-4-(4-((4-chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid monobenzenesulfonate', '(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoicacid', '(s)-4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'Bepotastine', 'Bepotastine', '125602-71-3']	388.15537	4.060780000000003	positive	mcebio	pluskal_mce_1D3_C5_id
NASYEGAVCTZSDO-UHFFFAOYSA-N	NASYEGAVCTZSDO	CC(Sc1nc2c(cnn2-c2cc(Cl)ccc2)c(=O)[nH]1)C(N)=O	CC(Sc1nc2c(cnn2-c2cc(Cl)ccc2)c(=O)[nH]1)C(N)=O	HS38	['HS38', '1030203-81-6', 'HS 38', '2-((1-(3-Chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamide', '2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]propanamide', '2-{[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide', 'SCHEMBL19327572', 'BDBM104065', 'HS-38', 'AKOS032962850', 'AKOS040748537', 'NCGC00487352-01', 'HY-15847', 'MS-25402', 'CS-0009364', 'G13707', 'Z247384094', '2-{[1-(3-chlorophenyl)-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide', '2-[[1-(3-Chlorophenyl)-4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio]propanamide', 'HS38', 'HS38', '1030203-81-6']	349.040023	1.90155	both	mcebio	pluskal_mce_1D3_C5_id
UWWDHYUMIORJTA-HSQYWUDLSA-N	UWWDHYUMIORJTA	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O	MOEXIPRIL	['MOEXIPRIL', '103775-10-6', 'Uniretic', 'Univasc', 'Moexiprilum [INN-Latin]', '(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid', 'Moexipril (INN)', '109715-88-0', 'CI-925', 'RS-10085', 'CHEMBL1165', 'WT87C52TJZ', 'CHEBI:6960', 'Moexiprilum', 'MOEXIPRIL [INN]', 'Moexipril [INN:BAN]', '(3S)-2-((2S)-N-((1S)-1-Carboxy-3-phenylpropyl)alanyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, 2-ethyl ester', '(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(S)-2-((S)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(S)-2-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '3-Isoquinolinecarboxylic acid,2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, (3S)-', 'UNII-WT87C52TJZ', 'MOEXIPRIL [MI]', 'MOEXIPRIL [VANDF]', 'MOEXIPRIL [WHO-DD]', 'SCHEMBL34030', 'BIDD:GT0007', 'GTPL6571', 'DTXSID9023330', 'UWWDHYUMIORJTA-HSQYWUDLSA-N', '[3S-[2[R*(R*)],3R*]]-2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, monohydrochloride;[3S-[2[R*(R*)],3R*]]-2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, monohydrochloride', 'BDBM50084673', 'AKOS015843317', 'DB00691', 'NCGC00263546-03', '(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-6,7-bis(methyloxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'HY-117281', 'CS-0064930', 'NS00006495', 'C07704', 'D08225', 'AB01565830_02', 'A800803', 'EN300-19766737', 'Q2291605', 'BRD-K34441861-003-01-3', '4-(4-OXOPIPERIDINE-1-CARBONYL)PHENYLBORONICACID', '(3S)-2-((2S)-2-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-3-ISOQUINOLINECARBOXYLIC ACID', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-octahydro-indole-2-carboxylic acid(moexipril)', '3-ISOQUINOLINECARBOXYLIC ACID, 2-(2-((1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-, (3S-(2(R*(R*)),3R*))-', '82586-52-5', 'Moexipril (hydrochloride)', 'MOEXIPRIL HYDROCHLORIDE', 'Moexipril HCL', 'SPM 925', 'CI 925', 'Moexipril hydrochloride [USAN]', 'SPM-925', 'RS-10085-197', 'Q1UMG3UH45', 'DTXSID7044267', '(3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride', '(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride', '3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-, monohydrochloride, (3S-(2(R*(R*)),3R*))-', 'DTXCID5024267', '(3S)-2-((2S)-N-((1S)-1-Carboxy-3-phenylpropyl)alanyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, 2-ethyl ester, monohydrochloride', 'CAS-82586-52-5', 'UNII-Q1UMG3UH45', 'Femipres', 'Primoxil', 'RS 10085-197', '(3S)-2-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenyl-d5-propyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic Acid Hydrochloride', '(3S)-2-[(2S)-N-[(1S)-1-Carboxy-3-phenylpropyl]alanyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, 2-ethyl ester, monohydrochloride', 'Univasc (TN)', 'Moexipril HCl- Bio-X', 'NCGC00167834-01', 'RS 10085', '5-Hydroxy-2-iodobenzoicacid', 'SCHEMBL40877', 'MLS003882580', 'Moexipril hydrochloride (USP)', 'CHEBI:6961', 'CHEMBL1200534', 'HY-B0378A', 'MOEXIPRIL HYDROCHLORIDE [MI]', 'Tox21_112590', 's2079', 'AKOS016340373', 'Tox21_112590_1', 'BS-1007', 'CCG-269939', 'MOEXIPRIL HYDROCHLORIDE [MART.]', 'MOEXIPRIL HYDROCHLORIDE [VANDF]', 'MOEXIPRIL HYDROCHLORIDE [USP-RS]', 'MOEXIPRIL HYDROCHLORIDE [WHO-DD]', 'NCGC00263546-01', '3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-, monohydrochloride, (3S-(2(R*(R*)),3R*))-', 'BM164604', 'SMR002533645', 'MOEXIPRIL HYDROCHLORIDE [ORANGE BOOK]', 'SW219263-1', 'D00623', 'MOEXIPRIL HYDROCHLORIDE [USP MONOGRAPH]', 'Moexipril hydrochloride, powder, >=98% (HPLC)', 'UNIRETIC COMPONENT MOEXIPRIL HYDROCHLORIDE', 'A846428', 'EN300-19769264', 'MOEXIPRIL HYDROCHLORIDE COMPONENT OF UNIRETIC', 'Q27286898', 'Moexipril hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(3S)-2-((2S)-2-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-3-ISOQUINOLINECARBOXYLIC ACID HYDROCHLORIDE', '(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '(S)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '(S)-2-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '2-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid hydrochloride', 'MOEXIPRIL', 'Moexipril (hydrochloride)', '82586-52-5']	498.236601	1.4953500000000015	both	mcebio	pluskal_mce_1D3_C5_id
YRCWQPVGYLYSOX-UHFFFAOYSA-N	YRCWQPVGYLYSOX	CNCC(O)c1ccc(O)cc1	CNCC(O)c1ccc(O)cc1	Synephrine	['Synephrine', 'Oxedrine', '94-07-5', 'p-Synephrine', 'Parasympatol', 'Sympaethamine', 'Sympatol', 'Analeptin', 'Sympaethamin', 'Synephrin', 'Synthenate', 'Simpalon', '(+/-)-Synephrine', 'Simpatol', 'Ethaphene', 'Sympathol', '4-[1-Hydroxy-2-(methylamino)ethyl]phenol', 'DL-SYNEPHRINE', 'p-Oxedrine', '4-(1-Hydroxy-2-(methylamino)ethyl)phenol', 'Synefrin', 'rac-Synephrine', 'Advantra z', '1-(4-Hydroxyphenyl)-N-methylethanolamine', '(RS)-1-(4-Hydroxyphenyl)-2-(methylamino)ethanol', '1-(4-Hydroxyphenyl)-2-methylaminoethanol', 'NSC 166285', 'CHEBI:29081', 'S 38537-9', 'NSC-166285', 'NSC-170956', 'beta-Methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol', 'PEG5DP7434', 'DTXSID0030588', 'p-Hydroxy-alpha-((methylamino)methyl)benzyl alcohol', '4-Hydroxy-alpha-((methylamino)methyl)benzenemethanol', 'NSC166285', 'Benzenemethanol, 4-hydroxy-.alpha.-[(methylamino)methyl]-', 'Benzenemethanol, 4-hydroxy-a-[(methylamino)methyl]-, (aR)-', '1-(4-Hydroxyphenyl)-(2-methylamino)ethanol', 'WLN: QR DYQ1M1', 'Synefrin [Czech]', 'p-Hydroxy-alpha-[(methylamino)methyl]benzyl alcohol', 'Pentedrin [German]', '4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol', 'p-((Methylamino)ethanol)phenol', 'p-[(Methylamino)ethanol]phenol', 'p-Hydroxy-.alpha.-[(methylamino)methyl]benzyl alcohol', 'Parakorper [German]', 'S-38537-9', '1-(4-Hydroxyphenyl)-2-(methylamino)ethanol', 'DTXCID8010588', '.beta.-Methylamino-.alpha.-(4-hydroxyphenyl)ethyl alcohol', 'Benzyl alcohol, p-hydroxy-.alpha.-[(methylamino)methyl]-', 'Parakorper', 'p-Hydroxyphenyl(methylamino)ethanol', 'p-Methylaminoethanolphenol', 'SMR000059111', 'SYNEPHERINE', '1-(4-Hydroxyphenyl)-(N-methylethanol)amine', 'p-Hydroxyphenylmethylaminoethanol', 'Oxedrine [INN:BAN]', '4-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol', '((Methylamino)methyl)((4-hydroxyphenyl)carbinol)', '[(Methylamino)methyl][(4-hydroxyphenyl)carbinol]', 'SR-01000002983', 'p-Hydroxy-.alpha.-[(methylamino)methyl]benzylalcohol', 'EINECS 202-300-9', '(+-)-N-Methyloctopamine', 'UNII-PEG5DP7434', 'Methylaminomethyl(4-hydroxyphenyl)carbinol', 'Benzenemethanol, 4-hydroxy-alpha-((methylamino)methyl)-', 'BENZENEMETHANOL, 4-HYDROXY-.ALPHA.-((METHYLAMINO)METHYL)-', 'MFCD00002370', '(y)-Synephrine', 'Synephrine,(S)', 'CAS-94-07-5', 'NCGC00016351-01', 'Oxedrine, Sympatol', '(?)-Synephrine', 'Oxedrine (BAN)', '(+,-)-Synephrine', 'NSC 170956', 'Synephrine (Oxedrine)', 'alpha-(4-Oxyphenyl)alpha-oxy-beta-methylaminoaethan [German]', 'SYNEPHRINE [MI]', 'Prestwick0_001088', 'Prestwick1_001088', 'Prestwick2_001088', 'Prestwick3_001088', '(.+/-.)-Synephrine', 'SYNEPHRINE [INCI]', 'OXEDRINE [MART.]', 'OXEDRINE [WHO-DD]', 'SYNEPHRINE [USP-RS]', 'Lopac0_001085', '(+/-)-OXEDRINE', 'BSPBio_001136', 'alpha-(4-Oxyphenyl)alpha-oxy-beta-methylaminoaethan', 'MLS000069435', 'MLS001424216', 'CHEMBL33720', 'SCHEMBL146500', 'SPBio_003028', 'Synephrine, analytical standard', '(.+/-.)-N-Methyloctopamine', 'BPBio1_001250', 'OXEDRINE [USP IMPURITY]', '(+/-)-Synephrine, >=98%', 'BENZYL ALCOHOL, p-HYDROXY-alpha-((METHYLAMINO)METHYL)-', 'HMS1571I18', 'HMS2052G09', 'HMS2098I18', 'HMS2233F20', 'HMS3263I12', 'HMS3264E11', 'HMS3369C13', 'HMS3394G09', 'HMS3656O09', 'HMS3715I18', 'HMS3884D15', 'Pharmakon1600-01506085', 'HY-N0132', 'Tox21_110390', 'Tox21_200962', 'Tox21_501085', '( inverted question mark)-Synephrine', 'BDBM50102660', 'NSC170956', 'NSC759316', 'PDSP1_000167', 'PDSP2_000166', 's2362', 'AKOS004119915', 'AKOS016038542', 'Tox21_110390_1', 'CCG-101098', 'CCG-205162', 'DB09203', 'KS-5152', 'LP01085', 'NC00348', 'NSC-759316', 'SDCCGSBI-0051055.P003', 'NCGC00015924-03', 'NCGC00015924-04', 'NCGC00015924-05', 'NCGC00015924-06', 'NCGC00015924-08', 'NCGC00015924-09', 'NCGC00015924-12', 'NCGC00015924-13', 'NCGC00015924-25', 'NCGC00089788-02', 'NCGC00089788-03', 'NCGC00089788-04', 'NCGC00258515-01', 'NCGC00261770-01', '(+)-[(methylamino)methyl]-Benzenemethano', '1ST40086', '4-(1-Hydroxy-2-methylamino-ethyl)phenol', 'BP-12742', 'SBI-0051055.P002', 'AB00514040', 'CS-0007857', 'EU-0101085', 'FT-0618685', 'FT-0653012', 'NS00007649', 'S0232', 'SW197214-5', '4-[1-Hydroxy-2-(methylamino)ethyl]phenol #', '4-Hydroxy-a-(methylaminomethyl)benzyl alcohol', 'C04548', 'D07148', 'EN300-267997', 'S 0752', 'AB00384265_11', 'Q421351', 'Q-100668', 'SR-01000002983-3', 'SR-01000002983-7', 'SR-01000002983-8', 'W-100214', '4-Hydroxy-.alpha.-((methylamino)methyl)benzenemethanol', '7336264B-EDC9-42C5-939B-FF800AB5BB4A', '(+/-)synephrine', 'Synephrine - Oxedrine', 'BBL015111', 'STK803113', '5985-28-4', 'Synephrine (hydrochloride)', 'Synephrine hydrochloride', 'Synephrine HCl', '4-(1-Hydroxy-2-(methylamino)ethyl)phenol hydrochloride', '4-[1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride', 'Oxedrine hydrochloride', 'Synephrine, HCl', 'rac-Synephrine Hydrochloride', 'MFCD00050566', 'EN5D1IH09S', '4-[1-hydroxy-2-(methylamino)ethyl]phenol 2,3-dihydroxysuccinate (salt)', 'oxedrine HCl', 'Ocuton (TN)', '4-[1-hydroxy-2-(methylamino)ethyl]phenol,hydrochloride', 'SCHEMBL1487703', '(+/-)-Synephrine Hydrochloride', 'HY-N0132A', 'DTXSID70975251', 'ACT02673', '2-Hydroxy-2-(4-hydroxyphenyl)-N-methylethanaminium chloride', 's2438', 'SYNEPHRINE HYDROCHLORIDE [MI]', 'AKOS015848486', 'AKOS015955945', 'OXEDRINE HYDROCHLORIDE [MART.]', 'AC-1118', 'CCG-266604', 'OXEDRINE HYDROCHLORIDE [WHO-DD]', 'AS-13932', 'SY008896', 'DB-053476', 'Synephrine-[13C2,15N] Hydrochloride Salt', 'FT-0635931', 'SW197214-4', '4-(1-hydroxy-2-(methylamino)ethyl)phenol hcl', 'D08309', 'EN300-7373018', 'A832506', 'W-105297', 'Q27277256', '1-(4-hydroxyphenyl)-2-(methylamino)ethanol hydrochloride', '4-(1-Hydroxy-2-(methylamino)-ethyl)phenol hydrochloride', 'Z1741977143', '4-[2-(methylamino)-1-oxidanyl-ethyl]phenol hydrochloride', '4-[1-Hydroxy-2-(methylamino)ethyl]phenol--hydrogen chloride (1/1)', 'Benzenemethanol, 4-hydroxy-a-[(methylamino)methyl]-, hydrochloride', '(RS)-1-(4-HYDROXYPHENYL)-2-(METHYLAMINO)ETHANOL HYDROCHLORIDE', 'Synephrine', 'Synephrine (hydrochloride)', '5985-28-4']	167.094629	0.1278800000000001	positive	mcebio	pluskal_mce_1D3_C5_id
RQQVGXHWCJBNPV-DSCGJTOLSA-N	RQQVGXHWCJBNPV	NCCN1CCN(CC=CC(=O)N2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1	NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1	Ibrutinib-MPEA	['Ibrutinib-MPEA', '1710768-30-1', '(E)-4-[4-(2-aminoethyl)piperazin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one', '(R,E)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-4-(4-(2-aminoethyl)piperazin-1-yl)but-2-en-1-one', 'SCHEMBL14075950', '(2E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-en-1-one', 'AKOS040733414', 'HY-43521', 'MS-30433', 'CS-0082992', 'G16595', 'Ibrutinib-MPEA', 'Ibrutinib-MPEA', '1710768-30-1']	581.322671	1.0499300000000038	missing	mcebio	pluskal_mce_1D3_C5_id
YZRXTIGAQRIAEX-XMMPIXPASA-N	YZRXTIGAQRIAEX	CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)C2(C)c2ccccc2)NN1	CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1	2056262-07-6	['2056262-07-6', 'BRD3731', 'HY-124607B', 'MS-26152', 'CS-0135136', '(4S)-3-(2,2-Dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one', '2056262-07-6', 'BRD3731', '2056262-07-6']	377.246713	4.742990000000003	both	mcebio	pluskal_mce_1D3_C5_id
LBJCUHLNHSKZBW-XGHQBKJUSA-N	LBJCUHLNHSKZBW	COCC1Cc2cc(OC)c3OCOc3c2C(c2cc(OC)c(OC)cc2)C1COC	COC[C@@H]1Cc2cc(OC)c3OCOc3c2[C@H](c2cc(OC)c(OC)cc2)[C@H]1COC	Hypophyllanthin	['Hypophyllanthin', '33676-00-5', '22ZZ21E33P', 'NSC 619044', 'CHEMBL510130', '(7R,8R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole', 'NSC-619044', '(7R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole', 'NAPHTHO(1,2-D)-1,3-DIOXOLE, 9-(3,4-DIMETHOXYPHENYL)-6,7,8,9-TETRAHYDRO-4-METHOXY-7,8-BIS(METHOXYMETHYL)-, (7R,8R,9S)-REL-', 'UNII-22ZZ21E33P', 'DTXSID50187355', 'LBJCUHLNHSKZBW-XGHQBKJUSA-N', '(7R,8R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydronaphtho(1,2-d)(1,3)dioxole', 'BDBM50292475', 'AKOS032948633', 'A1-06838', 'Q27253693', 'HYPOPHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS)', 'HYPOPHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS) [DSC]', 'Naphtho(1,2-d)-1,3-dioxole, 9-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-4-methoxy-7,8-bis(methoxymethyl)-, (7R,8R,9S)-', 'Naphtho(1,2-d)-1,3-dioxole, 9-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-4-methoxy-7,8-bis(methoxymethyl)-, (7S,8S,9R)-', '9beta-(3,4-Dimethoxyphenyl)-6,7,8,9-tetrahydro-4-methoxy-7beta,8alpha-bis(methoxymethyl)naphtho[1,2-d]-1,3-dioxole', 'Hypophyllanthin', 'Hypophyllanthin', '33676-00-5']	430.199153	1.1781200000000012	missing	mcebio	pluskal_mce_1D3_C5_id
NDTSRXAMMQDVSW-UHFFFAOYSA-N	NDTSRXAMMQDVSW	NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1	NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1	benzthiazide	['benzthiazide', '91-33-8', 'Benzothiazide', 'Aquatag', 'Fovane', 'Exna', 'Dihydrex', 'Urese', 'Lemazide', 'Diucen', 'Freeuril', 'Edemex', 'Exosalt', 'Proaqua', 'Benzotiazida', 'Benzthiazidum', 'Aquapres', 'Aquasec', 'Diucene', 'Regulon', 'Urazide', 'Fouane', 'Aqua-Scrip', 'Hy-drine', 'Pro-aqua', 'Rid-ema', 'Pfizer 1393', 'S-Aqua', 'Benztiazide', 'Benzthiazidum [INN-Latin]', 'Benzotiazida [INN-Spanish]', 'HSDB 3296', '3-Benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide', 'EINECS 202-061-0', 'P 1393', 'NSC-755902', 'UNII-1TD8J48L61', '3-((Benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide', '6-Chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide', 'CHEBI:3047', 'DTXSID4022658', '1TD8J48L61', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-((benzylthio)methyl)-6-chloro-, 1,1-dioxide', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(((phenylmethyl)thio)methyl)-, 1,1-dioxide', '3-Benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-[[(phenylmethyl)thio]methyl]-, 1,1-dioxide', '3-((Benzylthio)methyl)-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '3-((Benzylthio)methyl)-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide1,1-dioxide', '6-Chloro-3-(((phenylmethyl)thio)methyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'MLS000069562', 'DTXCID102658', 'Benzthiazide [USP:INN:BAN:JAN]', '3-((Benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine-1,1-dioxide', 'NSC 755902', 'CAS-91-33-8', 'NCGC00016347-01', 'Benztiazide [DCIT]', 'SMR000058805', 'HyDrine', 'Benzthiazidum (INN-Latin)', 'Benzotiazida (INN-Spanish)', '6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide', 'BENZTHIAZIDE (MART.)', 'BENZTHIAZIDE [MART.]', 'Benzthiazide (USP:INN:BAN:JAN)', '3-[(Benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '3-[(benzylthio)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-3-{[(phenylmethyl)thio]methyl}-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'Benzthazide; 3-[(benzylsulfanyl)methyl]-6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'Exna (TN)', 'SR-05000001574', 'Benzthiazide (JAN/INN)', 'benztiazida', 'Benzthiazid', '3-((benzylsulfanyl)methyl)-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo(e)(1,2,4)thiadiazine-7-sulfonamide', 'Prestwick_993', 'benzthiazide-anhydrate', 'EXVA', 'Spectrum_000076', 'Opera_ID_1644', 'Prestwick0_000824', 'Prestwick1_000824', 'Prestwick2_000824', 'Prestwick3_000824', 'Spectrum2_001141', 'Spectrum3_000315', 'Spectrum4_000250', 'Spectrum5_000882', 'BENZTHIAZIDE [MI]', 'BENZTHIAZIDE [INN]', 'BENZTHIAZIDE [JAN]', 'BENZTHIAZIDE [HSDB]', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-((benzylthio)menthyl)-6-chloro-, 1,1-dioxide', 'BENZTHIAZIDE [VANDF]', 'SCHEMBL26257', 'BSPBio_000747', 'BSPBio_001910', 'KBioGR_000660', 'KBioSS_000476', '6-CHLORO-3-', 'BENZTHIAZIDE [WHO-DD]', 'DivK1c_000491', 'SPECTRUM1500141', 'SPBio_001061', 'SPBio_002668', 'BPBio1_000823', 'GTPL7125', 'CHEMBL1201039', 'HMS501I13', 'KBio1_000491', 'KBio2_000476', 'KBio2_003044', 'KBio2_005612', 'KBio3_001410', 'NINDS_000491', 'BENZTHIAZIDE [ORANGE BOOK]', 'HMS1570F09', 'HMS1920G11', 'HMS2091M13', 'HMS2097F09', 'HMS2234J10', 'HMS3370L07', 'HMS3714F09', 'Pharmakon1600-01500141', 'HY-B1424', 'Tox21_110387', 'CCG-40326', 'NSC755902', 'AKOS015889538', 'Tox21_110387_1', 'DB00562', 'IDI1_000491', 'NCGC00016347-02', 'NCGC00016347-03', 'NCGC00016347-04', 'NCGC00016347-07', 'NCGC00094599-01', 'NCGC00094599-02', 'AS-56353', 'SBI-0051294.P003', 'CS-0013136', 'NS00002522', 'SW197075-3', 'C07759', 'D00651', 'D93059', 'AB00051924_04', 'AB00051924_05', 'Q2889971', 'SR-05000001574-1', 'SR-05000001574-2', 'BRD-K21450440-001-05-4', 'BRD-K21450440-001-08-8', 'Z1575268710', '3-((Benzylthio)methyl)-6-chloro-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '3-((benzylthio)methyl)-6-chloro-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', '3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', '3-[(Benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide #', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(((phenylmethyl)thio)methyl)-, dioxide-1,1-', '3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '6-chloro-3[[(phenylmethyl)thio]ethyl]4H-1,2,4-benzthothiadiazine- 7-sulfonamide-1,1-dioxide', '3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-2H-1?^{6},2,4-benzothiadiazine-7-sulfonamide', 'FT-0622764', 'benzthiazide', 'Benzthiazide', '91-33-8']	430.983497	1.7821600000000006	both	mcebio	pluskal_mce_1D3_C6_id
MGSDOEMLWKEWSV-UHFFFAOYSA-N	MGSDOEMLWKEWSV	O=C(Nc1ccccc1)N1CCN(c2c3cc[nH]c3ccc2)CC1	O=C(Nc1ccccc1)N1CCN(c2c3cc[nH]c3ccc2)CC1	iGOT1-01	['iGOT1-01', '882256-55-5', '4-(1H-indol-4-yl)-N-phenylpiperazine-1-carboxamide', 'CHEMBL4237925', 'Oprea1_534811', 'iGOT1-01?', 'EX-A4397', 'BDBM50462552', 'AKOS040759519', 'MS-24735', 'HY-124825', 'CS-0087818', 'G12665', 'Z6314506043', '1-piperazinecarboxamide,4-(1h-indol-4-yl)-n-phenyl-', 'iGOT1-01', 'iGOT1-01', '882256-55-5']	320.163711	2.3323600000000004	positive	mcebio	pluskal_mce_1D3_C6_id
NGFUHJWVBKTNOE-UHFFFAOYSA-N	NGFUHJWVBKTNOE	NC(=Nc1ccc(OC(F)(F)F)cc1)N=C(N)N1CCCC1	NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1	1422365-93-2	"['1422365-93-2', 'IM156', 'UNII-4G3BUV6ZSK', 'Lixumistat', 'IM156 free base', 'HL156A free base', 'IM-156 free base', 'HL-156A free base', '4G3BUV6ZSK', 'HL271', 'N-(N-(4-(Trifluoromethoxy)phenyl)carbamimidoyl)pyrrolidine-1-carboximidamide', ""N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide"", '1-Pyrrolidinecarboximidamide, N-(imino((4-(trifluoromethoxy)phenyl)amino)methyl)-', '1-Pyrrolidinecarboximidamide, N-[imino[[4-(trifluoromethoxy)phenyl]amino]methyl]-', 'N-(Imino((4-(trifluoromethoxy)phenyl)amino)methyl)-1-pyrrolidinecarboximidamide', 'N-[Imino[[4-(trifluoromethoxy)phenyl]amino]methyl]-1-pyrrolidinecarboximidamide', 'lixumistat [INN]', 'CHEMBL4650733', 'SCHEMBL15830992', 'SCHEMBL23035230', 'EX-A4660', 's9604', 'AKOS040759445', 'HY-136093B', 'TS-09818', 'CS-0142260', 'A936270', 'DTXSID501336867', '1422365-94-3', 'HL156A; HL271 (acetate)', '1422365-93-2', 'IM156', '1422365-94-3']"	315.130695	1.09888	positive	mcebio	pluskal_mce_1D3_C6_id
VHBFFQKBGNRLFZ-UHFFFAOYSA-N	VHBFFQKBGNRLFZ	O=c1cc(-c2ccccc2)oc2ccccc12	O=c1cc(-c2ccccc2)oc2ccccc12	FLAVONE	['FLAVONE', '525-82-6', '2-Phenyl-4H-chromen-4-one', '2-Phenylchromone', '2-Phenyl-4-chromone', 'Asmacoril', '2-phenylchromen-4-one', 'Chromocor', 'Cromaril', '2-Phenyl-4H-1-benzopyran-4-one', '2-Phenyl-chromen-4-one', '2-Phenyl-4-benzopyron', '4H-1-Benzopyran-4-one, 2-phenyl-', 'Phenylchromone', 'Cromarile', '2-Phenyl-gamma-benzopyrone', '2-Phenylbenzopyran-4-one', '2-Phenyl-4H-benzopyran-4-one', 'Flavon', '2-Phenyl-.gamma.-benzopyrone', 'MFCD00006825', 'NSC 19028', 'NSC-19028', 'NSC19028', '2-phenyl-1,4-benzopyrone', '2-phenyl-1-benzopyran-4-one', 'MLS002638647', 'CHEMBL275638', 'S2V45N7G3B', 'DTXSID2022048', 'CHEBI:42491', 'NCGC00090962-05', 'DTXCID602048', '2-Phenyl-4H-chromen-4-on', 'CAS-525-82-6', 'FLN', 'SMR000112315', 'Flavone (VAN)', 'CCRIS 4288', 'EINECS 208-383-8', 'BRN 0157598', 'UNII-S2V45N7G3B', 'Flavone, Flavone', '4hki', '2-phenyl-4H-chromone', 'FLAVONE [MI]', 'Maybridge3_005286', 'bmse000945', 'CBiol_000263', 'SCHEMBL18879', 'GTPL409', '5-17-10-00552 (Beilstein Handbook Reference)', 'MLS002177804', 'MLS002473400', '2-Phenylbenzo[b]pyran-4-one', 'BIDD:ER0515', 'MEGxp0_001685', '2-Phenyl-4H-chromen-4-one #', 'ACon1_000055', 'HMS1446A06', 'HMS2269O06', 'HMS3604K19', 'HY-N2424', 'Tox21_202987', 'Tox21_400059', 'BDBM50028962', 'ICCB2_000263', 'LMPK12110097', 's3967', 'STK164205', 'AKOS000603572', 'CCG-214679', 'DB07776', 'IDI1_016673', 'NCGC00090962-01', 'NCGC00090962-02', 'NCGC00090962-03', 'NCGC00090962-04', 'NCGC00090962-06', 'NCGC00168837-01', 'NCGC00260532-01', 'AC-35144', 'AS-58464', 'SY012830', 'DB-052142', 'CS-0022637', 'F0015', 'NS00007856', 'C10043', 'F-2700', 'A829155', 'EN300-18246169', 'L001213', 'CU-00000000060-1', 'Q2742033', 'BRD-K86741145-001-01-5', '6CC153EB-39A6-42FC-BE96-C8BF1D585E27', '11091-19-3', 'InChI=1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10', '54849-74-0', '2-PHENYL- GAMMA-BENZOPYRONE', '4h-1-benzopyran-4-one,2-phenyl-', 'FT-0603450', '66585-04-4', 'FLAVONE', 'Flavone', '525-82-6']	222.06808	3.5514500000000018	positive	mcebio	pluskal_mce_1D3_C6_id
WURBVZBTWMNKQT-UHFFFAOYSA-N	WURBVZBTWMNKQT	CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1	CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1	TRIADIMEFON	['TRIADIMEFON', '43121-43-3', 'Bayleton', 'Azocene', 'Triadimefone', 'Fenxiunin', 'Amiral', 'Typhon', '2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-', 'Reach', 'BAY 6681 F', 'MEB 6447', 'NSC 303303', '1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone', '1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one', '1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butanone', '1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-butan-2-one', '1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one', '1HW039CJF0', 'CHEMBL520897', 'DTXSID3023897', 'BAY 6681F', 'CHEBI:84002', '1H-1,2,4-Triazole, 1-((tert-butylcarbonyl-4-chlorophenoxy)methyl)-', 'NSC-303303', 'Haleton', 'Acizol', 'Adifon', 'Mighty', 'Miltek', 'Strike', 'Nurex', 'Rofon', 'Bayleton Total', 'Diametom B', 'Bayleton BM', 'Bayleton CF', 'Bayleton BM gel', '2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-', 'Otria 25', 'Tenor', 'Caswell No. 862AA', 'Triadimefon [BSI:ISO]', 'Triadimefone [ISO-French]', 'Bay MEB 6447', 'Triadimefon [ISO]', 'BAY-MEB-6447', 'HSDB 6857', 'EINECS 256-103-8', 'EPA Pesticide Chemical Code 109901', 'BRN 0619231', 'UNII-1HW039CJF0', 'Tidifon', 'triadimenol TP', 'Bayleton special', 'Bayleton 5', 'Tartan (fungicide)', 'Bayleton 250 EC', 'Triadimefon (M01)', 'Triadimefon 1000 microg/mL in Acetone', 'Triadimefon 10 microg/mL in Cyclohexane', 'Triadimefon 10 microg/mL in Acetonitrile', 'TRIADIMEFON [MI]', '1-(1,2,4-Triazoyl-1)-1-(4-chloro-phenoxy)-3,3-dimethylbutanone', 'Spectrum2_001707', 'Spectrum3_001962', 'TRIADIMEFON [HSDB]', 'Oprea1_598872', 'Oprea1_827146', 'SCHEMBL21204', '(+/-)-TRIADIMEFON', 'BSPBio_003562', '5-26-01-00123 (Beilstein Handbook Reference)', 'MLS002695917', 'SPECTRUM1505307', 'SPBio_001694', 'BAY-MEB 6447', 'DTXCID403897', 'IFLab1_000075', 'Triadimefon, analytical standard', 'KBio3_002907', 'TRIADIMEFON, (+/-)-', 'HMS1412D09', 'HMS3089A16', 'AMY22463', 'Tox21_300886', 'BDBM50295561', 'CCG-39446', 'MFCD00055506', 'NSC303303', 'STL281794', '3-Aminophenylaceticacid,N-BOCprotected', 'AKOS000583075', 'AKOS016050579', 'IDI1_008294', 'NCGC00094573-01', 'NCGC00094573-02', 'NCGC00094573-03', 'NCGC00094573-04', 'NCGC00094573-05', 'NCGC00094573-06', 'NCGC00094573-07', 'NCGC00254790-01', 'AC-12579', 'BS-42468', 'SMR000778089', 'CAS-43121-43-3', 'DB-051031', 'HY-123037', 'CS-0080945', 'EU-0066688', 'NS00009440', 'T2817', 'A12522', 'Triadimefon, PESTANAL(R), analytical standard', 'SR-01000388703', '2-Butanone,3-dimethyl-1-(1,2,4-triazol-1-yl)-', 'Q2452254', 'SR-01000388703-1', 'W-106246', 'BRD-A39506880-001-02-9', '1-(4-Chlorophenoxy)-3,2,4-triazol-1-yl)-butan-2-one', '2-Butanone,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-', '1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl) butan-2-one', '1-(4-chlorophenoxy)-3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)-butan-2-one', '1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazole -1-yl)-2-butanone', '2-Butanone, 1- (4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-', 'Triadimeform', 'FT-0639834', '1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone', 'TRIADIMEFON', 'Triadimefon', '43121-43-3']	293.093104	2.6618900000000005	positive	mcebio	pluskal_mce_1D3_C6_id
DAUAQNGYDSHRET-UHFFFAOYSA-N	DAUAQNGYDSHRET	COc1c(OC)cc(C(=O)O)cc1	COc1c(OC)cc(C(=O)O)cc1	3,4-Dimethoxybenzoic acid	['3,4-Dimethoxybenzoic acid', 'VERATRIC ACID', '93-07-2', 'Benzoic acid, 3,4-dimethoxy-', 'Dimethylprotocatechuic acid', 'Veratrylic acid', '3,4-Dimethylprotocatechuic acid', 'Veratrumenoic acid', '3,4-Dimethoxy-benzoic acid', 'MFCD00002500', '3,4-Dimethoxybenzoic acid (Veratric acid)', 'NSC 7721', 'CHEBI:296881', '1YY04E7RR4', 'CHEMBL118903', 'NSC-7721', '3,?4-?Dimethoxybenzoic Acid (Veratric Acid)', 'EINECS 202-215-7', 'BRN 0518285', 'UNII-1YY04E7RR4', '3,4-Dimethoxybenzoic Acid; Mebeverine Hydrochloride Imp. D (Pharmeuropa); Veratric Acid; Mebeverine Hydrochloride Impurity D; Mebeverine Impurity D', 'Spectrum_000512', 'Spectrum2_001082', 'Spectrum3_001774', 'Spectrum4_001582', 'Spectrum5_000264', '3,4-Dimethoxyenzioc acid', '3,4 dimethoxybenzoic acid', '3,4-dimethoxybenzoic-acid', '3,4dimethoxy benzoic acid', 'bmse010207', 'Epitope ID:119695', 'EC 202-215-7', 'VERATRIC ACID [MI]', '3,4-Dimethoxy benzoic acid', 'BSPBio_003267', 'KBioGR_002164', 'KBioSS_000992', 'SPECTRUM212140', 'VERATRIC ACID [INCI]', 'MLS002207141', 'SCHEMBL114848', 'SPBio_001124', 'METHYL2-BENZYLOXYBENZOATE', '3,4-bis(methyloxy)benzoic acid', 'DTXSID6059077', 'KBio2_000992', 'KBio2_003560', 'KBio2_006128', 'KBio3_002768', 'NSC7721', 'Protocatechuic Acid Dimethyl Ether', 'AMY40073', 'HY-N2007', 'BBL025942', 'BDBM50336487', 'CCG-39276', 'STK397279', '3,4-Dimethoxybenzoic acid, >=99%', 'AKOS000119433', 'BS-3989', 'SDCCGMLS-0066972.P001', 'NCGC00095539-01', 'NCGC00095539-02', 'AC-10246', 'SMR000112092', 'SY010549', 'CS-0018327', 'D0631', 'NS00004303', 'EN300-20508', 'D71090', 'Q425928', 'SR-05000002417', 'SR-05000002417-1', 'W-100257', 'BRD-K14520048-001-02-6', 'BRD-K14520048-001-04-2', 'F2191-0107', 'MEBEVERINE HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'Z104478452', 'InChI=1/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11', 'TWO', 'FT-0648222', 'FT-0667233', '3,4-Dimethoxybenzoic acid', 'Veratric acid', '93-07-2']	182.057909	0.4224699999999999	missing	mcebio	pluskal_mce_1D3_C6_id
QATISCJMIITVAB-CNEPTXDISA-N	QATISCJMIITVAB	CC(CCC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C	C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	Mogroside III-E	['Mogroside III-E', 'Mogroside e', 'Mogroside IIIe', '88901-37-5', 'DTXSID501316889', 'HY-N6928', 'AKOS030530146', 'CS-0027950', 'Mogroside III-E', 'Mogroside III-E', '88901-37-5']	962.54503	-1.055999999999984	both	mcebio	pluskal_mce_1D3_C6_id
ZZMNWJVJUKMZJY-AFHBHXEDSA-N	ZZMNWJVJUKMZJY	c1cc2c(cc1OC1OCC3C(c4cc5c(cc4)OCO5)OCC13)OCO2	c1cc2c(cc1O[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1cc3c(cc1)OCO3)OCO2	Sesamolin	['Sesamolin', '526-07-8', '(+)-sesamolin', 'UNII-7A90TJ149G', '7A90TJ149G', 'AI3-20978', 'DTXSID90878472', '5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole', '5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole', '(1S,3AR,4R,6AR)-5-(4-(1,3-BENZODIOXOL-5-YLOXY)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-1,3-BENZODIOXOLE', '1,3-BENZODIOXOL-5-YL (1R,3AR,4S,6AR)-4-(1,3-BENZODIOXOL-5-YL)PERHYDROFURO(3,4-C)FURAN-1-YL ETHER', '1,3-Benzodioxole, 5-(4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-, (1S-(1alpha,3a alpha,4alpha,6a alpha))-', '1,3-Benzodioxole,5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-,(1S,3aR,4R,6aR)-', 'SESAMOLIN [MI]', 'SCHEMBL163696', 'CHEMBL2059646', 'CHEBI:175751', 'DTXCID301323428', 'HY-N0809', 'MFCD04112844', 'AKOS030573689', 'AC-35092', 'AS-74827', 'CS-0009814', 'NS00096654', 'A1-06842', 'Q-100595', 'Q15720551', '5-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole', '5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]oxy]-1,3-benzodioxole', 'Sesamolin', 'Sesamolin', '526-07-8']	370.105253	0.51624	missing	mcebio	pluskal_mce_1D3_C6_id
BLHCMGRVFXRYRN-UHFFFAOYSA-N	BLHCMGRVFXRYRN	O=C(O)c1c[nH]c(=O)cc1	O=C(O)c1c[nH]c(=O)cc1	6-Hydroxynicotinic acid	['6-Hydroxynicotinic acid', '5006-66-6', '2-Hydroxy-5-pyridinecarboxylic acid', '6-hydroxypyridine-3-carboxylic acid', '6-Hydroxy nicotinic acid', '6-Hydroxynicotinate', '2-Pyridone-5-carboxylic acid', '3-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-', '2-Hydroxypyridine-5-carboxylic acid', '6-oxo-1,6-dihydropyridine-3-carboxylic acid', '6-Hydroxy-nicotinic acid', '6-hydroxyniacin', '6-oxo-1H-pyridine-3-carboxylic acid', '1,6-Dihydro-6-oxo-3-pyridinecarboxylic acid', 'Nicotinic acid, 1,6-dihydro-6-oxo-', 'Nicotinic acid-6-hydroxy', 'MFCD00006277', 'DTXSID0057754', 'CHEBI:16168', '15864-85-4', '8PLJ71N310', 'NSC-8620', '6-Hydroxy-3-pyridinecarboxylic Acid', 'NSC-35054', 'NSC-53377', 'Nicotinic acid,6-dihydro-6-oxo-', '6-oxonicotinic acid', '3-Pyridinecarboxylic acid,6-dihydro-6-oxo-', 'UNII-8PLJ71N310', 'NSC 8620', 'EINECS 225-682-9', 'NSC 35054', 'NSC 53377', '5-Carboxy-2-pyridone', '6-hydroxynicotinic-acid', '6-hydroxynicotinoic acid', 'AI3-52404', '6-Oxo-1,6-dihydro-3-pyridinecarboxylic acid', 'bmse000341', '2-Hydroxy-5-carboxypyridine', 'Oprea1_846558', 'CHEMBL95293', 'SCHEMBL185991', 'DTXCID1031543', 'NSC8620', 'Pyridin-2-one-5-carboxylic acid', '1,6-dihydro-6-oxo-Nicotinic acid', '2-hydroxy 5-pyridinecarboxylic acid', 'NSC35054', 'NSC53377', 'Tox21_113747', 'BBL001444', 'CX1100', 'MFCD00229359', 's6285', 'STK687617', 'STK803141', '2-hydroxy 5-pyridine carboxylic acid', '2-hydroxy-5-pyridine carboxylic acid', '6-hydroxy-pyridine-3-carboxylic acid', 'AKOS000120093', 'AKOS000319907', '3-Pyridinecarboxylic acid, 6-hydroxy-', 'AC-1470', 'BS-3788', 'CS-W001996', 'HY-W001996', 'PB17040', 'NCGC00253617-01', '6-HYDROXYNICOTINIC ACID [USP-RS]', 'PD124003', 'SY004348', '6-Hydroxypyridine-3-carboxylic acid, 98%', 'CAS-5006-66-6', 'DB-009076', 'DB-347126', '6-oxo-1,6-dihydropyridin-3-carboxylic acid', 'A7440', 'AM20061258', 'H0633', 'NS00014693', 'EN300-21525', 'Nicotinic acid, 1,6-dihydro-6-oxo- (8CI)', 'C01020', 'P10104', '6-Oxo-1,6-dihydro-3-pyridinecarboxylic acid #', 'SR-01000945209', 'J-518800', 'SR-01000945209-1', 'W-105987', 'Q27098413', '6-Hydroxypyridine-3-carboxylic acid, analytical standard', 'B2F6EEE5-0370-41FB-B64F-DAE3FD083896', 'F2124-1179', 'F2190-0003', 'Z104500708', '6-Hydroxynicotinic acid, United States Pharmacopeia (USP) Reference Standard', 'OA7', 'ACT07066', 'FT-0621169', 'FT-0653628', 'FT-0659077', '6-Hydroxynicotinic acid', '6-Hydroxynicotinic acid', '5006-66-6']	139.026943	0.9182799999999998	missing	mcebio	pluskal_mce_1D3_C6_id
ZKULFSMYRSFHKE-KGENOOAVSA-N	ZKULFSMYRSFHKE	N#CC(=NNc1cc(Cl)c(F)cc1)C(=O)c1ccc(Cl)cc1	N#C/C(=N\Nc1cc(Cl)c(F)cc1)C(=O)c1ccc(Cl)cc1	SC99	"['SC99', '882290-02-0', 'Propionitrile, 2-[(3-chloro-4-fluorophenyl)hydrazono]-3-(4-chlorophenyl)-3-oxo-', '(1E)-N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide', ""N'-(3-Chloro-4-fluorophenyl)-2-(4-chlorophenyl)-2-oxoacetohydrazonoyl cyanide"", 'CHEMBL4518753', 'ZKULFSMYRSFHKE-KGENOOAVSA-N', 'AKOS040759502', 'MS-25085', 'HY-124858', 'CS-0088682', '(2E)-2-[(3-Chloro-4-fluorophenyl)hydrazono]-3-(4-chlorophenyl)-3-oxopropanenitrile #', 'SC99', 'SC99', '882290-02-0']"	335.002845	3.8715600000000014	negative	mcebio	pluskal_mce_1D3_C6_id
RPHDOVLXDYWDGF-UHFFFAOYSA-N	RPHDOVLXDYWDGF	Cc1cc2c(cc1)[nH]c(CNCCCOc1ccccc1)cc2=O	Cc1cc2c(cc1)[nH]c(CNCCCOc1ccccc1)cc2=O	UCSF924	['UCSF924', '1434515-70-4', '6-METHYL-2-{[(3-PHENOXYPROPYL)AMINO]METHYL}QUINOLIN-4-OL', '6-Methyl-2-(((3-phenoxypropyl)amino)methyl)quinolin-4-ol', '6-methyl-2-[(3-phenoxypropylamino)methyl]-1H-quinolin-4-one', 'CHEMBL3480577', 'EX-A4886', 'AKOS040740485', 'MS-24783', 'HY-125751', 'CS-0094882', 'G16415', 'UCSF924', 'UCSF924', '1434515-70-4']	322.168128	3.2948600000000017	both	mcebio	pluskal_mce_1D3_C7_id
XLLRLAABUFOJPC-UHFFFAOYSA-N	XLLRLAABUFOJPC	Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1	Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1	NP-G2-044	['NP-G2-044', '1807454-59-6', '3-Furancarboxamide, 2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazol-3-yl]-', '1ER2O3UZ4W', '2-Methyl-N-(1-((4-(trifluoromethyl)phenyl)methyl)-1H-indazol-3-yl)-3-furancarboxamide', '2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide', '3-Furancarboxamide, 2-methyl-N-(1-((4-(trifluoromethyl)phenyl)methyl)-1H-indazol-3-yl)-', '2-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}indazol-3-yl)furan-3-carboxamide', '2-Methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazol-3-yl]-3-furancarboxamide', 'UNII-1ER2O3UZ4W', 'CHEMBL4297473', 'SCHEMBL17038863', 'XLLRLAABUFOJPC-UHFFFAOYSA-N', 'DTXSID801127289', 'EX-A3988', 's2962', 'AKOS040759669', 'DB14995', 'MS-26765', 'HY-125506', 'CS-0092083', 'G17429', '2-Methyl-N-(1-(4-(trifluoromethyl)benzyl)-1H-indazol-3-yl)furan-3-carboxamide', 'NP-G2-044', 'NP-G2-044', '1807454-59-6']	399.119461	4.229250000000003	positive	mcebio	pluskal_mce_1D3_C7_id
LTFHNKUKQYVHDX-UHFFFAOYSA-N	LTFHNKUKQYVHDX	Cc1c(O)ccc(C(=O)O)c1	Cc1c(O)ccc(C(=O)O)c1	4-Hydroxy-3-methylbenzoic acid	['4-Hydroxy-3-methylbenzoic acid', '499-76-3', '4-Hydroxy-m-toluic acid', '3-methyl-4-hydroxybenzoic acid', '4,3-Cresotic acid', '4-Hydroxy-3-methyl-benzoic acid', 'Benzoic acid, 4-hydroxy-3-methyl-', 'BFE7E9FED4', '4-Hydroxy-3-methylbenzoate', 'MFCD00270105', '4-Hydroxy-3-MethylbenzoicAcid', 'EINECS 207-890-1', '4-Hydroxy-m-toluate', 'UNII-BFE7E9FED4', '3-Methyl-4-hydroxybenzoate', '4-hydroxy-3-methyl-Benzoate', 'SCHEMBL172420', '4-hydroxy-3-methyl benzoic acid', 'CHEBI:85239', 'DTXSID50198148', 's6297', 'TD1029', 'AKOS000269000', '4-Hydroxy-3-methylbenzoic acid, 97%', 'AC-2773', 'CS-W002587', 'DS-1151', 'FS-1545', 'HY-W002587', 'PD124001', 'SY002872', 'DB-011436', 'A7425', 'AM20060888', 'H1319', 'NS00014691', 'C21167', 'EN300-102449', 'J-515487', 'Q27158427', 'Z995149794', 'FT-0632234', '4-Hydroxy-3-methylbenzoic acid', '4-Hydroxy-3-methylbenzoic acid', '499-76-3']	152.047344	0.82699	negative	mcebio	pluskal_mce_1D3_C7_id
CCVYRRGZDBSHFU-UHFFFAOYSA-N	CCVYRRGZDBSHFU	O=C(O)Cc1ccccc1O	O=C(O)Cc1ccccc1O	2-Hydroxyphenylacetic acid	"['2-Hydroxyphenylacetic acid', '614-75-5', '2-(2-hydroxyphenyl)acetic acid', '(2-Hydroxyphenyl)acetic acid', '2-Hydroxybenzeneacetic acid', 'Benzeneacetic acid, 2-hydroxy-', 'O-HYDROXYPHENYLACETIC ACID', '2-Hydroxyphenylacetate', 'Acetic acid, (o-hydroxyphenyl)-', '(o-Hydroxyphenyl)acetic acid', 'ortho-Hydroxyphenylacetic acid', 'Hydroxyphenylacetic acid', 'o-Hydroxy phenylacetic acid', 'MFCD00004323', '2-HPAA', 'UK3R9Q59AV', 'CHEMBL240714', 'CHEBI:28478', 'NSC-62000', '(2-HYDROXYPHENYL)-ACETIC ACID', '2-Hydroxyphenylaceticacid', '(o-Hydroxyphenyl)acetate', 'UNII-UK3R9Q59AV', '2-hydroxy phenylacetic acid', 'Hydroxyphenylacetate', 'OHP', 'EINECS 210-393-2', 'NSC 62000', '2-Hydroxybenzeneacetate', '(o-hydroxyphenyl)-Acetate', 'bmse000715', ""2'-hydroxyphenylacetic acid"", '2-hydroxy-phenylacetic acid', '2-hydroxy-benzeneacetic acid', 'SCHEMBL72309', '2-(Hydroxyphenyl)acetic acid', '(o-hydroxyphenyl)-Acetic acid', 'Acetic acid, 2-hydroxyphenyl-', '(2-hydroxy-phenyl)-acetic acid', 'DTXSID1060633', 'BDBM16426', 'NSC62000', 'HYDROXYPHENYLACETIC ACID, O-', 's6154', 'STL301502', 'AKOS004909470', 'AC-2695', 'CS-W016306', 'FS-2587', 'HY-W015590', 'BP-13099', 'PD099467', 'DB-013545', 'AM20060692', 'H0340', 'NS00014664', 'EN300-50865', 'A26509', 'C05852', 'H-7080', '2-hydroxy-benzeneaceticaci;2-hydroxyphenylacetate', '2-Hydroxyphenylacetic acid, ReagentPlus(R), 99%', 'Q27103728', '7C10F5F6-7BF6-48EE-85EE-22D3FA4D62B1', 'Z608061328', '2-Hydroxyphenylacetic acid, Vetec(TM) reagent grade, 98%', 'InChI=1/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11', '2-Hydroxyphenyl acetic acid', 'ACT10796', 'FT-0612632', '2-Hydroxyphenylacetic acid', '2-Hydroxyphenylacetic acid', '614-75-5']"	152.047344	0.5021800000000001	negative	mcebio	pluskal_mce_1D3_C7_id
CFFZDZCDUFSOFZ-UHFFFAOYSA-N	CFFZDZCDUFSOFZ	O=C(O)Cc1cc(O)c(O)cc1	O=C(O)Cc1cc(O)c(O)cc1	3,4-Dihydroxyphenylacetic acid	['3,4-Dihydroxyphenylacetic acid', '102-32-9', 'Dopac', '2-(3,4-DIHYDROXYPHENYL)ACETIC ACID', 'Homoprotocatechuic acid', 'Dopacetic acid', 'Benzeneacetic acid, 3,4-dihydroxy-', '3,4-Dihydroxybenzeneacetic acid', 'Dihydroxyphenylacetic acid', '(3,4-DIHYDROXYPHENYL)ACETIC ACID', '3,4-dihydroxyphenylacetate', 'Homoprotocatechuate', 'Acetic acid, (3,4-dihydroxyphenyl)-', '3,4-Dihydroxy-phenylacetic acid', 'BA 2773', '3,4-DIHYDROXYPHENYLACETICACID', 'MFCD00004338', '3,4 Dihydroxyphenylacetic Acid', 'Lopac-D-9128', 'KEX5N0R4N5', '3,4-DHPOP', 'MLS001056737', '3,4-dihydroxyphenyl acetic acid', 'CHEBI:41941', 'NSC-73191', '3,4-DIHYDROXYPHENYLCAETIC ACID', 'SMR000326727', '4-Carboxymethylcatechol', 'DHY', '3,4-Dihydroxyphenylacetate, XV', 'Benzene-2,3,6-d3-acetic-a,a-d2 acid, 4,5-dihydroxy-', 'CCRIS 3765', 'EINECS 203-024-1', 'NSC 73191', 'UNII-KEX5N0R4N5', 'BRN 2211017', 'Dopacetate', 'AI3-52339', '3pcn', 'Dihydroxyphenylacetate', '1ai4', 'Catechol-4-acetic Acid', 'cid_547', '4-Carboxymethylpyrocatechol', 'bmse000329', 'Pyrocatechol-4-acetic Acid', '3,4-Dihydroxybenzeneacetate', 'CHEMBL1284', 'NCIOpen2_000518', 'Lopac0_000414', 'SCHEMBL36348', 'Benzeneacetic acid,4-dihydroxy-', 'DTXSID9074430', 'Acetic acid,4-dihydroxyphenyl)-', 'BDBM52946', 'HMDB01336', '3,4-dihydroxy-Benzeneacetic acid', '3,4-dihydroxyl phenylacetic acid', 'HMS2233I20', 'HMS3261C10', 'HMS3373A01', 'KUC106695N', 'KUC106697N', '(3,4-dihydroxyphenyl)-Acetic acid', 'NSC73191', 'Tox21_500414', 's5639', '3,4-Dihydroxyphenylacetic acid, 98%', 'AKOS015890264', 'AC-5292', 'CCG-204506', 'CS-W001080', 'DB01702', 'Dopac/(3,4-dihydroxyphenyl)-aceticaci', 'HY-W001080', 'LP00414', 'RS-1018', 'SDCCGSBI-0050399.P002', 'Acetic acid, (3,4-dihydroxyphenyl)-,', '3,4-DIHYDROXY BENZENEACETIC ACID', 'NCGC00015381-01', 'NCGC00015381-02', 'NCGC00015381-03', 'NCGC00015381-04', 'NCGC00015381-05', 'NCGC00015381-06', 'NCGC00093838-01', 'NCGC00093838-02', 'NCGC00093838-03', 'NCGC00261099-01', 'HAA', 'KSC-11-207-5', 'KSC-11-207-8', 'SY015718', '2-[3,4-bis(oxidanyl)phenyl]ethanoic acid', 'AM20020093', 'D1283', 'EU-0100414', 'NS00014707', 'C01161', 'D 9128', 'EN300-111909', 'A800559', 'SR-01000075841', '3,4-Dihydroxyphenylacetic acid, analytical standard', 'J-000672', 'Q4634071', 'SR-01000075841-1', 'Z1255438427', '47115C80-8C82-419A-BC51-B10A2CB7FE8F', 'InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12', '2-(3,4-dihydroxyphenyl)acetate', '60696-39-1', 'FT-0614331', '3,4-Dihydroxyphenylacetic Acid-[13C,18O2]', '3,4-Dihydroxyphenylacetic acid', '3,4-Dihydroxybenzeneacetic acid', '102-32-9']	168.042259	-0.2546299999999999	missing	mcebio	pluskal_mce_1D3_C7_id
IPBLCOKXDQHSQW-UHFFFAOYSA-N	IPBLCOKXDQHSQW	CC(C)c1cnc(-c2c(F)ccc(Cl)c2)cc1Nc1c(C(=O)NC(CO)CO)cncc1	CC(C)c1cnc(-c2c(F)ccc(Cl)c2)cc1Nc1c(C(=O)NC(CO)CO)cncc1	PF-06952229	['PF-06952229', '1801333-55-0', 'PF06952229', '1KKS7U3X86', 'UNII-1KKS7U3X86', 'PF-06952229 [WHO-DD]', '3-Pyridinecarboxamide, 4-((2-(5-chloro-2-fluorophenyl)-5-(1-methylethyl)-4-pyridinyl)amino)-N-(2-hydroxy-1-(hydroxymethyl)ethyl)-', 'Synthesis of 4-[[2-(5-chloro-2-fluoro-phenyl)-5-isopropyl-4-pyridyl]amino]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]pyridine-3-carboxamide', '4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyridin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide', 'CHEMBL5095192', 'SCHEMBL16879380', 'BDBM280355', 'EX-A5069', 'US10030004, Compound 22', 'NSC826119', 'AKOS040734464', 'NSC-826119', 'MS-28403', 'Pf 06952229', 'PF 06952229 [WHO-DD]', 'HY-136244', 'CS-0120989', 'G17439', 'PF-06952229', 'PF-06952229', '1801333-55-0']	458.152097	2.63544	both	mcebio	pluskal_mce_1D3_C7_id
WSGPLSDARZNMCW-FCVLBCLDSA-N	WSGPLSDARZNMCW	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CC(O)C12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	52613-28-2	['52613-28-2', 'Deacetyl asperulosidic acid methyl ester', 'Methyl deacetylasperulosidate', 'DEACETYLASPERULOSIDIC ACID METHYL ESTER', '6|A-Hydroxygeniposide', 'methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', '6alpha-hydroxygeniposide', 'Methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'METHYL (1S,4AS,5S,7AS)-5-HYDROXY-7-(HYDROXYMETHYL)-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE', '6A-Hydroxygeniposide', 'C17H24O11', 'CHEMBL463096', 'WSGPLSDARZNMCW-FCVLBCLDSA-N', 'HY-N1503', 's9429', 'Deacetylasperuloside acid methyl ester', 'AKOS032962772', 'CCG-268690', 'AC-34628', 'AS-64493', 'CS-0017048', '6-Hydroxygeniposide; Deacetylasperulosidic acid methyl ester', '6-alpha-Hydroxygeniposide', 'SME', '6α-Hydroxygeniposide; Deacetylasperulosidic acid methyl ester', '52613-28-2', 'Methyl deacetylasperulosidate', '52613-28-2']	404.131862	-3.2582999999999984	negative	mcebio	pluskal_mce_1D3_C7_id
SOVUOXKZCCAWOJ-HJYUBDRYSA-N	SOVUOXKZCCAWOJ	CN(C)c1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1	CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1	Tigecycline	['Tigecycline', '220620-09-7', 'Tygacil', 'WAY-GAR-936', 'GAR-936', 'TBG-MINO', 'GAR 936', 'CHEBI:149836', 'Tigecycline hydrate', '(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '70JE2N95KR', '(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'DTXSID2048581', '(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Tigecycline [USAN]', 'Tigilcycline', 'GAR-936,Tigecycline', 'Tygacil(TM)', '(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((2-((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-[[[(1,1-DIMETHYLETHYL)AMINO]ACETYL]AMINO]-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'Tygacil (TN)', 'Tigecyclin', 'GAR936', 'MFCD00935753', '9-t-Butylglycylamido minocycline', 'Haizheng Li Xing', 'Tigecycline 95%', 'NCGC00183095-01', '(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide; Tygacil; WAY-GAR 936; Glycylcycline;', '(4s,4as,5ar,12as)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'T1C', 'Tigecycline (JAN/USP)', 'TIGECYCLINE [MI]', 'TIGECYCLINE [INN]', 'TIGECYCLINE [JAN]', 'TIGECYCLINE [VANDF]', 'TIGECYCLINE [MART.]', 'UNII-70JE2N95KR', 'TIGECYCLINE [USP-RS]', 'TIGECYCLINE [WHO-DD]', '(4S,4aS,5aR,12aS)-9-(2-(tert-Butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1', 'MLS006010079', 'SCHEMBL101795', 'SCHEMBL105082', 'SCHEMBL237962', 'TIGECYCLINE [EMA EPAR]', 'Tigecycline [USAN:INN:BAN]', 'CHEMBL376140', '9-t-butylglycylamido-minocycline', 'DTXCID8028507', 'GTPL10929', 'HSDB 8172', 'TIGECYCLINE [ORANGE BOOK]', '9-tert-Butylglycylamidominocycline', 'FPZLLRFZJZRHSY-HJYUBDRYSA-N', 'SOVUOXKZCCAWOJ-HJYUBDRYSA-N', 'BCPP000045', 'HMS3714I13', 'TIGECYCLINE [EP MONOGRAPH]', 'TIGECYCLINE [USP MONOGRAPH]', 'BCP01397', 'HY-B0117', 'Tox21_112910', 'BDBM50247905', 'NSC794945', 's1403', 'AKOS015895663', 'AKOS025401452', 'AKOS037643695', 'AC-1798', 'CCG-270150', 'CS-1876', 'DB00560', 'NSC-794945', '9-t-Butylglycylamido-minocycline hydrate', '220620-09-7 (anhy.)', '(4S,12aS)-4,7-Bis(dimethylamino)-9-{2-[(tert-butyl)amino]acetylamino}-3,10,12,12a-tetrahydroxy-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide', '(4S,4AS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxa', '121GE002', 'AS-30703', 'SMR002530064', 'AM20090708', 'CAS-220620-09-7', 'NS00011897', 'T3589', 'D01079', 'AB01566818_01', 'A815890', 'EN300-19769236', 'Q420595', 'Tigecycline, Antibiotic for Culture Media Use Only', 'Q-101396', '(4s,4as,5ar,12as)-9-(2-t-butylaminoacetylamino)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydronaphthacene-2-carboxamide', '(4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-,  (4S,4aS,5aR,12aS)-', 'ACT08710', 'Tigecycline', 'Tigecycline', '220620-09-7']	585.279863	-0.9764499999999938	missing	mcebio	pluskal_mce_1D3_C7_id
QHLKSZBFIJJREC-SPSUIZEHSA-N	QHLKSZBFIJJREC	COc1c(O)ccc(-c2c(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1	55033-90-4	"['55033-90-4', 'Isorhamnetin-3-O-neohespeidoside', 'Isorhamnetin-3-O-nehesperidine', 'Isorhamnetin 3-O-neohesperoside', 'isorhamnetin 3-O-neohesperidoside', 'Isorhamnetin 3-O-neohesperidin', 'CALENDOFLAVOSIDE', '3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one', 'Isorhamnetin 3-O-neohesperidine', 'Isorhamnetin 3-O-neohespeidoside', '3-{[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]OXY}-5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)CHROMEN-4-ONE', 'Isorhamnetin 3-neohesperoside', 'CHEMBL442566', 'EX-A8002M', 'CHEBI:189462', 'DTXSID201298666', 'HY-N0778', 'MFCD11042252', 'AKOS037514705', 'AS-75911', 'CS-0009798', 'NCGC00385828-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one', ""3-[(2-O-alpha-L-Rhamnosyl-beta-D-glucopyranosyl)oxy]-3'-methoxy-4',5,7-trihydroxyflavone"", '55033-90-4', 'Isorhamnetin-3-O-neohespeidoside', '55033-90-4']"	624.169035	-3.6046999999999967	both	mcebio	pluskal_mce_1D3_C7_id
MASKQITXHVYVFL-UHFFFAOYSA-N	MASKQITXHVYVFL	Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1	Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1	PF-04937319	['PF-04937319', '1245603-92-2', 'N,N-Dimethyl-5-({2-Methyl-6-[(5-Methylpyrazin-2-Yl)carbamoyl]-1-Benzofuran-4-Yl}oxy)pyrimidine-2-Carboxamide', '2-Pyrimidinecarboxamide, N,N-dimethyl-5-[[2-methyl-6-[[(5-methyl-2-pyrazinyl)amino]carbonyl]-4-benzofuranyl]oxy]-', 'CHEMBL2165615', '7E99B9ZM19', 'PF 04937319', 'N,N-Dimethyl-5-((2-methyl-6-(((5-methyl-2-pyrazinyl)amino)carbonyl)-4-benzofuranyl)oxy)-2-pyrimidinecarboxamide', 'N,N-dimethyl-5-((2-methyl-6-((5-methylpyrazin-2-yl)carbamoyl)benzofuran-4-yl)oxy)pyrimidine-2-carboxamide', 'N,N-Dimethyl-5-[[2-methyl-6-[[(5-methyl-2-pyrazinyl)amino]carbonyl]-4-benzofuranyl]oxy]-2-pyrimidinecarboxamide', 'N,N-Dimethyl-5-[2-methyl-6-[N-(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yloxy]pyrimidine-2-carboxamide', 'Nerigliatin', 'MASKQITXHVYVFL-UHFFFAOYSA-N', '2-Pyrimidinecarboxamide, N,N-dimethyl-5-((2-methyl-6-(((5-methyl-2-pyrazinyl)amino)carbonyl)-4-benzofuranyl)oxy)-', 'N,N-dimethyl-5-[[2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl]oxy]pyrimidine-2-carboxamide', 'S41', 'nerigliatin [INN]', 'UNII-7E99B9ZM19', 'SCHEMBL1720691', 'DTXSID801336892', 'VZB60392', 'BDBM50394684', 'AKOS032962871', 'DB15009', 'SB17402', 'MS-27712', 'HY-108328', 'CS-0028321', 'PF-04937319, >=98% (HPLC)', 'Q27465235', 'N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)carbamoyl)-benzofuran-4-yloxy)pyrimidine-2-carboxamide', 'N-(5-Methylpyrazine-2-yl)-2-methyl-4-[2-(dimethylcarbamoyl)pyrimidine-5-yloxy]benzofuran-6-carboxamide', 'PF-04937319', 'PF-04937319', '1245603-92-2']	432.154603	1.42335	both	mcebio	pluskal_mce_1D3_C7_id
IRJDOVLLPORVJP-WOAIKHIASA-N	IRJDOVLLPORVJP	NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12	NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	WRW4	['WRW4', '878557-55-2', '878557-55-2H-Trp-Arg-Trp-Trp-Trp-Trp-NH2 trifluoroacetate salt', 'Trp-Arg-Trp-Trp-Trp-Trp-NH2', '(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide', 'Alternative Name: WRW4', 'CHEMBL5201505', 'Trp-Arg-Trp-Trp-Trp-Trp-NH(2)', '(S)-N-((S)-1-(((S)-1-(((S)-1-(((S)-1-Amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-5-gua', 'HY-P1119', 's9818', 'AKOS024457016', 'MS-31967', 'CS-0027962', 'G13519', 'WRW4', 'WRW4', '878557-55-2']	1103.524225	1.480950000000003	missing	mcebio	pluskal_mce_1D3_C8_id
UTAIYTHAJQNQDW-KQYNXXCUSA-N	UTAIYTHAJQNQDW	Cn1c(N)nc2c(ncn2C2OC(CO)C(O)C2O)c1=O	Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	1-Methylguanosine	['1-Methylguanosine', 'N1-Methylguanosine', '2140-65-0', 'CHEBI:19062', 'CHEMBL3246759', '2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1-methyl-1H-purin-6(9H)-one', '1-methyl-guanosine', '2-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-purin-6-one', 'N1-Methylxylo-guanosine', 'trmd protein', 'SCHEMBL62505', 'DTXSID901316493', 'BDBM50557953', 'NSC 70897', 'AKOS030573954', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one', 'AS-77299', 'HY-113136', 'CS-0061836', 'NS00073958', 'G12137', 'J-014033', 'Q27109106', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-1,9-dihydro-6H-purin-6-one', '1-Methylguanosine', '1-Methylguanosine', '2140-65-0']	297.107319	-2.585439999999999	both	mcebio	pluskal_mce_1D3_C8_id
GGDNOAWICIHSAW-KEAHXZLPSA-N	GGDNOAWICIHSAW	NC(CSSCC(N)C(=O)N1CCn2cc(-c3ccccc3)nc2C1CC1CCCCC1)C(=O)N1CCn2cc(-c3ccccc3)nc2C1CC1CCCCC1	N[C@@H](CSSC[C@H](N)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1	PH-064	"['PH-064', '892546-37-1', 'BIM-46187', ""(2R,2'R)-3,3'-disulfanediylbis(2-amino-1-((S)-8-(cyclohexylmethyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)propan-1-one)"", '(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one', 'SCHEMBL1414707', 'EX-A4832', 'NSC760842', 'AKOS030526968', 'CS-4276', 'NSC-760842', 'AS-16937', 'HY-10499', 'F85181', 'A922536', '(2R)-2-AMINO-3-{[(2R)-2-AMINO-3-[(8S)-8-(CYCLOHEXYLMETHYL)-2-PHENYL-5H,6H,8H-IMIDAZO[1,2-A]PYRAZIN-7-YL]-3-OXOPROPYL]DISULFANYL}-1-[(8S)-8-(CYCLOHEXYLMETHYL)-2-PHENYL-5H,6H,8H-IMIDAZO[1,2-A]PYRAZIN-7-YL]PROPAN-1-ONE', 'BIM-46187BIM-46187', 'PH-064', 'PH-064', '892546-37-1']"	794.412415	6.9877400000000085	missing	mcebio	pluskal_mce_1D3_C8_id
FMLJREWZCZHGGW-UHFFFAOYSA-N	FMLJREWZCZHGGW	Cc1cc(C)c(NC(=O)N(Cc2cc3c(cc2)-c2ccccc2C3)C2CCCCCC2)c(C)c1	Cc1cc(C)c(NC(=O)N(Cc2cc3c(cc2)-c2ccccc2C3)C2CCCCCC2)c(C)c1	138046-43-2	"['138046-43-2', 'YM 750', 'YM-750', '1-cycloheptyl-1-(9H-fluoren-2-ylmethyl)-3-(2,4,6-trimethylphenyl)urea', ""Urea, N-cycloheptyl-N-(9H-fluoren-2-ylmethyl)-N'-(2,4,6-trimethylphenyl)-"", 'YM750', 'SCHEMBL4106190', 'CHEMBL4303529', 'DTXSID50432731', 'YM750?', 'AKOS024457396', 'NCGC00371091-01', 'MS-28238', 'DB-372463', 'HY-107396', 'CS-0028367', 'G12854', 'J-007090', '1-((9H-fluoren-2-yl)methyl)-1-cycloheptyl-3-mesitylurea', ""N-Cycloheptyl-N-(9H-fluoren-2-ylmethyl)-N/'-(2,4,6-trimethylphenyl)urea"", ""N-Cycloheptyl-N-(9H-fluoren-2-ylmethyl)-N'-(2,4,6-trimethylphenyl)urea"", '138046-43-2', 'YM-750', '138046-43-2']"	452.282764	6.851070000000007	positive	mcebio	pluskal_mce_1D3_C8_id
KWDWBAISZWOAHD-MHOSXIPRSA-N	KWDWBAISZWOAHD	C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	ginsenoside Rk1	['ginsenoside Rk1', '494753-69-4', 'Ginsenoside Rk1 (Rk1:Rz1=5:2)', 'b-D-Glucopyranoside, (3b,12b)-12-hydroxydammara-20,24-dien-3-yl2-O-b-D-glucopyranosyl-', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'Gisenoside Rk1', 'CHEMBL251235', 'SCHEMBL20904220', 'HY-N2515', 's9210', 'AKOS030530159', 'CCG-270453', '1ST40338', 'AC-34688', 'MS-31383', 'CS-0022786', '(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5AR,7S,9AR,9BR,11R,11AR)-11-HYDROXY-3A,3B,6,6,9A-PENTAMETHYL-1-(6-METHYLHEPTA-1,5-DIEN-2-YL)-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-7-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', 'Ginsenoside Rk1(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; Gisenoside Rk1', 'ginsenoside Rk1', 'Ginsenoside Rk1', '494753-69-4']	766.486728	2.9542	missing	mcebio	pluskal_mce_1D3_C8_id
PTPHDVKWAYIFRX-UHFFFAOYSA-N	PTPHDVKWAYIFRX	COc1c(OC)cc2C3=Cc4c(CN3CCc2c1)c(OC)c(OC)cc4	COc1c(OC)cc2C3=Cc4c(CN3CCc2c1)c(OC)c(OC)cc4	Dihydropalmatine	['Dihydropalmatine', '26067-60-7', '2,3,9,10-tetramethoxy-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline', 'SCHEMBL12329651', 'HY-N4240', 'AKOS037515270', 'MS-25491', 'CS-0032498', 'E87112', '3,4,10,11-tetramethoxy-7,8-dihydro-5H-6-azatetraphene', 'Dihydropalmatine', 'Dihydropalmatine', '26067-60-7']	353.162708	1.52232	missing	mcebio	pluskal_mce_1D3_C8_id
PSWFFKRAVBDQEG-YGQNSOCVSA-N	PSWFFKRAVBDQEG	CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	THYMOPENTIN	['THYMOPENTIN', '69558-55-0', 'TP-5', 'Timunox', 'Arg-Lys-Asp-Val-Tyr', 'Sintomodulina', 'Thymopoietin pentapeptide', 'ORF-15244', '(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oic acid', 'Thymopoietin 32-36', 'DTXSID9046609', 'NSC-760116', 'IMMUNOX', 'Hg-thymopentin', 'ORF 15244', 'Pentapeptide-1', 'Thymopentin,(S)', 'Oristar thymopentin', 'Sh-pentapeptide-1', 'NCGC00166412-01', 'TP-5 Acetate', 'RKDVY', 'Thymopentin (USAN/INN)', 'SCHEMBL44001', 'Thymopentin Acetate (TP-5)', 'MLS000069768', 'Arg-Lys-Asp-Val-Tyr; RKDVY', 'CHEMBL156025', 'L-Tyrosine, L-arginyl-L-lysyl-L-a-aspartyl-L-valyl-', 'DTXCID7026609', 'Thymopoetin 32-36-pentapeptide', 'Thymopentin, >=97% (HPLC)', 'CHEBI:135870', 'PSWFFKRAVBDQEG-YGQNSOCVSA-N', 'HMS2231E14', 'HMS3264A15', 'Pharmakon1600-01506200', '(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid', 'HY-N7122', 'Tox21_112420', 'MFCD00214200', 'NSC760116', 'AKOS015994638', 'CCG-270365', 'HS-2029', 'SMP1_000105', 'SMR000058921', 'CAS-69558-55-0', 'CS-0020412', 'S3668', 'imino-15-isopropyl-7,10,13,16-tetraoxo-', '12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-', 'D06117', '2,8,11,14,17-pentaazanonadecan-19-oic acid', 'Q7799637', 'BRD-K52097716-001-01-1', '(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-', '(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oicacid', '89318-88-7', 'Thymopentin (acetate)', 'Thymopentin monoacetate', 'Thymopentin Acetate', '177966-81-3', 'acetic acid;(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid', 'Thymopentin acetate salt H-Arg-Lys-Asp-Val-Tyr-OH acetate salt', 'UNII-1938Y8P51M', 'SCHEMBL270731', 'HY-N7122A', 'DTXSID80237615', 'MFCD00133107', 'L-Tyrosine, L-arginyl-L-lysyl-L-alpha-aspartyl-L-valyl-, monoacetate (Salt)', '1938Y8P51M', 'L-Tyrosine, N-(N-(N-(n2-L-arginyl-L-lysyl)-L-alpha-aspartyl)-L-valyl)-, monoacetate', 'MS-31284', 'CS-0113786', 'Q27252059', 'Thymopentin acetate (H-L-Arg-L-Lys-L-Asp-L-Val-L-Tyr-OH.Ac)', 'THYMOPENTIN', 'Thymopentin (acetate)', '89318-88-7']	679.365324	-2.9180200000000074	negative	mcebio	pluskal_mce_1D3_C8_id
NDTYTMIUWGWIMO-SNVBAGLBSA-N	NDTYTMIUWGWIMO	C=C(C)C1CC=C(CO)CC1	C=C(C)[C@@H]1CC=C(CO)CC1	(-)-Perillyl alcohol	['(-)-Perillyl alcohol', '18457-55-1', '(S)-(-)-Perillyl alcohol', 'Perilla alcohol', '(-)-Perillylalcohol', '(S)-(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol', '(S)-Perillyl alcohol', 'Perycorolle', '(-)-Perilla alcohol', '1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, (4S)-', '(-)-p-Mentha-1,8-dien-7-ol', 'UNII-3UL4QIY642', '[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol', '3UL4QIY642', 'NEO100', 'NEO-100', '(S)-p-Mentha-1,8-dien-7-ol', '[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol', '(S)-(?)-Perillyl alcohol', '(S)-4-Isopropenyl-1-cyclohexenylmethanol', 'Perillic alcohol', 'CHEBI:10782', 'MFCD00062995', 'NSC-641066', '1-Cyclohexene-1-methanol, 4-(1-methylethenyl)', 'Dl-perillyl alcohol', '(S)-(-)-(4-Isopropenyl-1-cyclohexenyl)methanol', '(+/-)-PERILLYL ALCOHOL', 'p-Mentha-1,8-diene-7-ol', 'perillyl-alcohol', '(4S)-perillyl alcohol', 'L-(-)-Perillyl alcohol', 'bmse000559', '(S)-()-Perillyl alcohol', 'perilla alcohol, (S)-isomer', 'MLS002695966', 'SCHEMBL569985', 'CHEMBL236687', '(S)-(-)-Perillyl alcohol, 96%', 'NSC641066', 'AKOS016843795', 'DB15289', 'LMPR0102090008', 'AS-57413', 'NCI60_013758', 'SMR001562123', '(-)-Perillyl alcohol, analytical standard', 'HY-116514', 'Perllyl alcohol,(reagent / standard grade)', '(S)-(-)-Perillyl alcohol, >=95%, FG', 'CS-0065677', 'NS00116176', '(4-Isopropenyl-1-cyclohexen-1-yl)methanol #', 'C02452', 'F16807', 'EN300-7353047', 'A880768', '(S)-(4-(prop-1-en-2-yl)cyclohex-1-enyl)methanol', 'J-011826', 'J-523912', 'Q-201271', 'Q27108674', 'Z1255486314', '(S)-p-Mentha-1,8-dien-7-ol, (S)-4-Isopropenyl-1-cyclohexenylmethanol', '(S)-(?)-Perillyl alcohol?', '(S)-(−)-Perillyl alcohol', '(-)-Perillyl alcohol', '(S)-(−)-Perillyl alcohol', '18457-55-1']	152.120115	2.2813	missing	mcebio	pluskal_mce_1D3_C8_id
CDOSHBSSFJOMGT-UHFFFAOYSA-N	CDOSHBSSFJOMGT	C=CC(C)(O)CCC=C(C)C	C=CC(C)(O)CCC=C(C)C	Linalool	['Linalool', '78-70-6', '3,7-Dimethylocta-1,6-dien-3-ol', 'Linalol', 'LINALYL ALCOHOL', '3,7-Dimethyl-1,6-octadien-3-ol', 'allo-Ocimenol', 'beta-Linalool', '(+-)-Linalool', '1,6-Octadien-3-ol, 3,7-dimethyl-', 'p-Linalool', 'Linanool', 'Linolool', 'Phantol', '(+/-)-linalool', '2,6-Dimethyl-2,7-octadien-6-ol', '2,6-Dimethylocta-2,7-dien-6-ol', '.beta.-Linalool', '2,6-Dimethyl-2,7-octadiene-6-ol', 'FEMA No. 2635', 'NSC 3789', '(RS)-Linalool', 'DIABEXALL', '(1)-3,7-Dimethyl-1,6-octadien-3-ol', 'CHEBI:17580', 'LINALOOL, DL-', 'NSC-3789', '3,7-dimethyl-octa-1,6-dien-3-ol', 'D81QY6I88E', 'DTXSID7025502', 'LINALOOL, (+/-)-', 'NSC3789', 'L 260-2', 'MFCD00008906', 'Linalool 1000 microg/mL in Isopropanol', 'LINALOOL (USP-RS)', 'LINALOOL [USP-RS]', '(+/-)-3,7-Dimethyl-3-hydroxy-1,6-octadiene', 'Licareol', '22564-99-4', 'Linalool (natural)', 'DTXCID305502', 'Caswell No. 526A', '(S)-Linalol', 'dl-Linalool', 'FEMA Number 2635', 'CAS-78-70-6', 'CCRIS 6557', 'HSDB 645', 'EINECS 201-134-4', 'EINECS 245-083-6', 'EPA Pesticide Chemical Code 128838', 'BRN 1721488', 'UNII-D81QY6I88E', 'AI3-00942', 'Linalool b', '|A-Linalool', 'Linalool, .beta.', 'Linalool,(S)', '( )-linalool', 'Linalool, 97%', '2,7-Octadien-6-ol, 2,6-dimethyl-', 'LINALOOL OIL', '3,6-octadien-3-ol', '2,7-octadiene-6-ol', 'LINALOOL [FHFI]', 'LINALOOL [HSDB]', 'LINALOOL [INCI]', 'LINALOOL [FCC]', '2,7-dien-6-ol', '3,6-dien-3-ol', 'dl-3,7-Dimethyl-3-hydroxy-1,6-octadiene', 'LINALOOL [MI]', 'LINOLOOL (D)', '(.+/-.)-Linalool', 'LINALOOL [WHO-DD]', 'EC 201-134-4', 'SCHEMBL20316', 'Linalool, analytical standard', '0-01-00-00462 (Beilstein Handbook Reference)', 'MLS002152908', 'CHEMBL25306', 'LINALOOL, (+-)-', 'GTPL2469', 'NDI 595 [FDMS]', 'FEMA 2635', 'NDI 595', 'HMS2268E18', 'HMS3886G07', 'Linalool, >=97%, FCC, FG', '1, 3,7-dimethyl-, (-)-', 'HY-N0368', 'WLN: 1U1XQ1&3UY1&1', 'Tox21_201658', 'Tox21_303037', 'AC-551', 'BBL027734', 'BDBM50459894', 'MFCD09025547', 's4957', 'STL373777', '3,7-Dimethyl-1, 6-octadien-3-ol', 'AKOS015901617', 'CCG-266253', 'NCGC00091688-01', 'NCGC00091688-02', 'NCGC00091688-03', 'NCGC00091688-04', 'NCGC00257060-01', 'NCGC00259207-01', 'AS-56047', 'SMR000112394', 'SY264412', 'WLN: 1Y1&U3XQ1&1U1 -,-', 'DB-062552', '(+/-)-3,7-Dimethyl-1,6-octadien-3-ol', 'CS-0008916', 'L0048', 'NS00005142', 'C03985', 'EN300-174564', 'F17676', 'Linalool, primary pharmaceutical reference standard', 'Q410932', 'CU-01000013132-2', 'Q-201306', 'Linalool, certified reference material, TraceCERT(R)', 'Z1255402668', 'coriandrol', '1216673-02-7', 'LINALOOL (+)', 'Natural Linalool', 'pentaerythritoltetramethacrylate', 'LINALOOL EX BOIS DE ROSE', '( inverted exclamation markA)-Linalool', '(?)-3,7-Dimethyl-1,6-octadien-3-ol', 'FT-0614785', 'FT-0772303', 'Linalool', 'Linalool', '78-70-6']	154.135765	2.6698000000000013	missing	mcebio	pluskal_mce_1D3_C8_id
JYVXNLLUYHCIIH-UHFFFAOYSA-N	JYVXNLLUYHCIIH	CC1(O)CCOC(=O)C1	CC1(O)CCOC(=O)C1	674-26-0	['674-26-0', 'DL-Mevalonolactone', 'DL-Mevalonic acid lactone', '4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one', 'Mevalonolactone', '4-hydroxy-4-methyloxan-2-one', 'DL-Mevalolactone', 'Mevalonic lactone', '(+/-)-Mevalonolactone', 'Mevalolactone', 'Mevalonolactone, (+/-)-', 'D,L-Mevalonic Acid Lactone', 'Mevalonic acid lactone', 'MFCD00006648', '503-48-0', '1RJ06DC41B', 'NSC-90804', 'beta-Hydroxy-beta-methyl-delta-valerolactone', '(+/-)-3-Hydroxy-3-methyl delta-valerolactone', '2H-Pyran-2-one, tetrahydro-4-hydroxy-4-methyl-', '2H-Pyran-2-one, tetrahydro-4-hydroxy-4-methyl-, (.+/-.)-', '(+/-)-Mevalonolactone;Mevalolactone', '(1)-Tetrahydro-4-hydroxy-4-methyl-2H-pyran-2-one', 'NSC 90804', 'UNII-1RJ06DC41B', 'EINECS 211-615-0', 'MVSL', '(RS)-Mevalonolactone', 'Prestwick3_000750', 'SCHEMBL880', 'D,L-Mevelonic Acid Lactone', 'MEVALONOLACTONE, DL-', 'BSPBio_000740', 'Mevalonic acid .delta.-lactone', 'BPBio1_000814', '()-Mevalonolactone;Mevalolactone', 'CHEMBL4758470', 'CHEBI:95115', 'DTXSID00964572', 'HMS2097E22', 'HMS3714E22', 'AMY10735', 'BCP29042', 'NSC90804', 'LMFA07040003', 'AKOS015906454', 'D,L-Mevalonic Acid Lactone (>90%)', 'CCG-214600', 'Tetrahydro-4-hydroxy-4-methyl-2-pyrone', '4-Hydroxy-4-methyltetrahydropyran-2-one', 'NCGC00179453-01', 'AS-65830', 'SY032939', 'tetrahydro-4-hydroxy-4-Methylpyran-2-one', 'DB-044755', 'DB-055030', 'HY-107855', '(+/-)-Mevalonolactone, ~97% (titration)', 'AB00513915', 'CS-0030738', 'D0587', 'NS00014877', 'C76125', 'M-6700', '(+/-)-Mevalonolactone, purum, >=96.0% (T)', 'A835746', 'SR-01000872630', '(+/-)-beta-Hydroxy-beta-methyl-delta-valerolactone', '.beta.-Hydroxy-.beta.-methyl-.delta.-valerolactone', 'SR-01000872630-1', 'BRD-A05674712-001-06-0', 'Q27166894', '009D7F12-69C6-4BBF-A66D-12BA84648C72', '2H-PYRAN-2-ONE, TETRAHYDRO-4-HYDROXY-4-METHYL-, (+/-)-', 'FT-0624383', 'FT-0624384', 'FT-0637792', 'FT-0672395', '(±)-Mevalonolactone; Mevalolactone', '674-26-0', 'DL-Mevalonolactone', '674-26-0']	130.062994	0.0744	missing	mcebio	pluskal_mce_1D3_C8_id
OJMMVQQUTAEWLP-KIDUDLJLSA-N	OJMMVQQUTAEWLP	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1	lincomycin	['lincomycin', '154-21-2', 'Lincolnensin', 'Cillimycin', 'Lincomycinum', 'Jiemycin', 'Lincomicina', 'Lincomycin A', 'Lincomycine', 'Bactramycin', 'Lincorex', 'Lincomycin (USAN/INN)', 'UNII-BOD072YW0F', 'BOD072YW0F', 'CHEMBL1447', 'Lincolcina', 'CHEBI:6472', 'U-10149', 'HSDB 3109', 'U 10,149A', 'EINECS 205-824-6', 'Lincocin', 'Lincomycine [INN-French]', 'Lincomycinum [INN-Latin]', 'Lincomicina [INN-Spanish]', 'BRN 0707677', 'U-10,149', '(2S,4R)-N-((1R,2R)-2-hydroxy-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide', 'DTXSID3023215', 'Frademicina', 'D-erythro-alpha-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, (2S-trans)-', 'LCM', 'Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside', 'Lincomycine (INN-French)', 'Lincomycinum (INN-Latin)', 'Lincomicina (INN-Spanish)', 'LINCOMYCIN (MART.)', 'LINCOMYCIN [MART.]', 'Lincomyocin', '(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide', 'D-erythro-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, trans-alpha-', 'Methyl 6,8-dideoxy-6-(1-methyl-4-propyl-2-pyrrolidinecarboxamido)-1-thio-D-erythro-D-galacto-octopyranoside (alpha-form)', 'LINCOMYCIN (USP IMPURITY)', 'LINCOMYCIN [USP IMPURITY]', '(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide', 'D-erythro-alpha-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-((((2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-', 'Lincomycin, (2S-cis)-Isomer', 'Lincomycine [French]', 'U10149A', 'AC1MHD7X', 'CLINDAMYCIN PHOSPHATE IMPURITY A (EP IMPURITY)', 'CLINDAMYCIN PHOSPHATE IMPURITY A [EP IMPURITY]', 'Linocin', 'Lincomycin [USAN:INN:BAN]', 'L-Mycin', 'Lincomycin,(S)', '3QB', 'METHYL 6,8-DIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYLPYRROLIDIN-2-YL)CARBONYL)AMINO)-1-THIO-D-ERYTHRO-alpha-D-GALACTO-OCTOPYRANOSIDE', 'methyl 6,8-dideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside', 'methyl 6,8-dideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-D-erythro-alpha-D-galacto-octopyranoside', 'LincoMed 300', 'NSC70731', 'LINCOMYCIN [MI]', 'LINCOMYCIN [INN]', 'LINCOMYCIN [HSDB]', 'LINCOMYCIN [USAN]', 'LINCOMYCIN [VANDF]', 'Lincomycin Injectable 30%', 'Lincomycin Injectable, USP', 'SCHEMBL4010', 'LINCOMYCIN [WHO-DD]', 'DTXCID003215', 'LINCOMYCIN [GREEN BOOK]', 'LINCOMYCIN [ORANGE BOOK]', 'GTPL10941', 'J01FF02', 'OJMMVQQUTAEWLP-KIDUDLJLSA-N', 'HMS2089A13', 'LINCOMIX 20, LINCOMIX 50', 'Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-.alpha.-D-galacto-octopyranoside', 'BDBM50335522', '(2S-trans)-Methyl 6,8-dideoxy-6-', 'AKOS015951392', 'CCG-208231', 'DB01627', 'SMP1_000178', '(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide', 'HY-117660', 'CS-0066775', 'NS00000025', 'C06812', 'D00223', 'EN300-118720', 'U10149', 'AB01275426-01', 'CLINDAMYCIN HYDROCHLORIDE IMPURITY A [IP]', 'Lincomycin, Antibiotic for Culture Media Use Only', 'Q423428', 'U 10149', 'W-109518', 'BRD-K49384696-003-01-9', 'U 10,1499', 'LINCOMYCIN 100, LINCOMYCIN 25, LINCOMYCIN 300', 'Z1515385088', 'CLINDAMYCIN HYDROCHLORIDE IMPURITY A [EP IMPURITY]', '(2S,4R)-N-((1R,2R)-2-hydroxy-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide', '(2S,4R)-N-((1S)-2-hydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide', '(2S-TRANS)-METHYL 6,8-DIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE', '1-Methyl-4-propyl-pyrrolidine-2-carboxylic acid [2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro-pyran-2-yl)-propyl]-amide', 'D-Erythro-.alpha.-D-gluco-octopyranoside, methyl 6,8-dideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-', 'D-ERYTHRO-ALPHA-D-GALACTO-OCTOPYRANOSIDE, METHYL 6,8-DIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, TRANS- ALPHA-', 'D-ERYTHRO-D-GALACTO-OCTOPYRANOSIDE, METHYL 6,8-DIDEOXY-6-(1-METHYL-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-, TRANS- ALPHA', 'Methyl (5r)-5-[(1r,2r)-2-Hydroxy-1-{[(4r)-1-Methyl-4-Propyl-L-Prolyl]amino}propyl]-1-Thio-Beta-L-Arabinopyranoside', 'METHYL 6,8-DIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYLPYRROLIDIN-2-YL)CARBONYL)AMINO)-1-THIO-D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE', '7179-49-9', 'Lincomycin (hydrochloride monohydrate)', 'Lincomycin hydrochloride monohydrate', 'Lincomycin hydrochloride hydrate', 'Lincomix', 'LINCOMYCIN HCL', 'Mycivin', 'Albiotic', 'CCRIS 9080', 'Lincomycin, hydrochloride hydrate', 'Lincomycin hydrochloride usp', 'Lincomycin (as hydrochloride)', 'M6T05Z2B68', 'Lincolnensin hydrochloride monohydrate', 'NSC-757092', 'Lincomycin (hydrochloride hydrate)', 'Lincolnensin hydrochloride', 'Lincomycin hydrochloride monohydrate 100 microg/mL in Acetonitrile', 'Lincomycin soluble', 'NSC-70731', 'C18H37ClN2O7S', 'UNII-M6T05Z2B68', 'Lincocin (TN)', '(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride', 'Lincomycin hydrochloride [USP:JAN]', 'MFCD00167245', 'SureCN721610', 'LINCOMYCIN HCL HYDRATE', 'Methyl 6,8-dideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside monohydrochloride monohydrate', 'SCHEMBL192963', '154-21-2 (Parent)', 'CHEMBL3989551', 'Lincomycin hydrochloride anhdrous', 'DTXSID30992444', 'HY-B1358', 'Lincomycin hydrochloride, monohydrate', 's5295', 'AKOS015896677', 'CCG-269346', 'CS-4856', 'DS-3276', 'LINCOMYCIN HYDROCHLORIDE [VANDF]', 'LINCOMYCIN HYDROCHLORIDE [USP-RS]', 'D-erythro-alpha-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, monohydrochloride, monohydrate, (2S-trans)-', 'D-erythro-D-galacto-Octapyranoside, methyl 6,8-dideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, monohydrochloride, monohydrate, trans-alpha-', 'LINCOMYCIN HYDROCHLORIDE [GREEN BOOK]', 'Lincomycin hydrochloride hydrate (JP17/USP)', 'LINCOMYCIN HYDROCHLORIDE [ORANGE BOOK]', 'LINCOMYCIN HYDROCHLORIDE HYDRATE [JAN]', 'D02346', 'LINCOMYCIN HYDROCHLORIDE [EP MONOGRAPH]', 'LINCOMYCIN HYDROCHLORIDE [USP IMPURITY]', 'LINCOMYCIN HYDROCHLORIDE [USP MONOGRAPH]', 'O11836', 'LINCOMYCIN HYDROCHLORIDE MONOHYDRATE [MI]', 'LINCOLNENSIN HYDROCHLORIDE MONOHYDRATE [MI]', 'LINCOMYCIN HYDROCHLORIDE MONOHYDRATE [MART.]', 'LINCOMYCIN HYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'Q27283566', 'LINCOMYCIN HYDROCHLORIDE MONOHYDRATE [GREEN BOOK]', 'Lincomycin hydrochloride monohydrate, VETRANAL(TM), analytical standard', 'Lincomycin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Lincomycin Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Lincomycin hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(2S,4R)-N-((1R,2R)-2-hydroxy-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride hydrate', '(2S-TRANS)-METHYL 6,8-DIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE HYDROCHLORIDE MONOHYDRATE', 'D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 6,8-DIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, MONOHYDROCHLORIDE, MONOHYDRATE, (2S-TRANS)-', 'Lincomycin hydrochloride for system suitability, European Pharmacopoeia (EP) Reference Standard', 'METHYL 6,8-DIDEOXY-6-(1-METHYL-TRANS-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-D-ERYTHRO-A-D-GALACTO-OCTOPYRANOSIDE MONOHYDROCHLORIDE MONOHYDRATE', 'Methyl 6,8-dideoxy-6-{[hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene]amino}-1-thiooctopyranoside--hydrogen chloride--water (1/1/1)', 'lincomycin', 'Lincomycin (hydrochloride monohydrate)', '7179-49-9']	406.213758	-0.856999999999998	both	mcebio	pluskal_mce_1D3_C9_id
SUBDBMMJDZJVOS-UHFFFAOYSA-N	SUBDBMMJDZJVOS	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	omeprazole	"['omeprazole', '73590-58-6', 'Losec', 'Prilosec', 'Antra', 'Audazol', 'Omeprazon', 'Mopral', 'Omapren', 'Parizac', 'Ceprandal', 'Dizprazol', 'Emeproton', 'Epirazole', 'Gastrimut', 'Gastroloc', 'Inhibitron', 'Logastric', 'Peptilcer', 'Sanamidol', 'Secrepina', 'Ulcometion', 'Belmazol', 'Dudencer', 'Gibancer', 'Indurgan', 'Inhipump', 'Miracid', 'Omepral', 'Omeprol', 'Ompanyt', 'Pepticum', 'Prazidec', 'Ramezol', 'Ulceral', 'Ulcesep', 'Ulcozol', 'Zegerid', 'Desec', 'Elgam', 'Lomac', 'Mepral', 'Omezol', 'Omisec', 'Omizac', 'Ozoken', 'Prysma', 'Ulsen', 'Ultop', 'Zefxon', 'Zimor', 'Zoltum', 'Miol', 'Ocid', 'Omed', 'OMEP', 'Omid', 'Demeprazol', 'Nopramin', 'Omezolan', 'Paprazol', 'Pepticus', 'Prazentol', 'Prazolit', 'Procelac', 'Regulacid', 'Danlox', 'Erbolin', 'Lensor', 'Morecon', 'Nilsec', 'Olexin', 'Omegast', 'Omesek', 'Ortanol', 'Proclor', 'Result', 'Ulcsep', 'Victrix', 'Zepral', 'Exter', 'Gasec', 'Ulzol', 'Tedec Ulceral', 'Omebeta 20', 'AULCER', 'Omeprazol', 'Osiren', 'Antra MUPS', 'Omez', 'Omeprazolum', 'Omerprazole', 'Gastrogard', 'Omepradex', 'H 168/68', 'Omesec', '119141-88-7', 'Omeprazol [INN-Spanish]', 'Omeprazolum [INN-Latin]', 'Nuclosina', 'Omeprazole delayed-release', '(+-)-Omeprazole', 'Omeprazole 13CD3', 'CCRIS 7099', 'HSDB 3575', 'H-168/68', 'OMZ', 'MFCD00083192', 'Prestwick_808', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole', 'NSC-751450', 'NSC-759192', 'UNII-KG60484QX9', '1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-', '6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'DTXSID6021080', 'CHEBI:77260', 'Esomeprazole sodium salt', 'KG60484QX9', '6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole', ""Aisi'aomeilazuona Esomeprazole Sodium"", '326602-80-6', 'CHEMBL1503', '2-(((3,5-Dimethyl-4-methoxy-2-pyridyl)methyl)sulfinyl)-5-methoxy-1H-benzimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole', '5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole', 'MLS000069373', 'DTXCID501080', 'ZEGERID COMPONENT OMEPRAZOLE', '73590-58-6 (free form)', 'YOSPRALA COMPONENT OMEPRAZOLE', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-3H-benzoimidazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole', 'OMEPRAZOLE COMPONENT OF ZEGERID', 'NSC 751450', 'NSC 759192', 'Omeprazole [USAN:USP:INN:BAN:JAN]', 'OMEPRAZOLE COMPONENT OF YOSPRALA', 'NCGC00016925-06', 'Esomperazole', 'SMR000058847', 'Emilok', 'CAS-73590-58-6', 'Omeprazol (INN-Spanish)', 'Omeprazolum (INN-Latin)', '5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]benzimidazole', 'OMEPRAZOLE (MART.)', 'OMEPRAZOLE [MART.]', '(s)-omeprazole sodium', '2-({[3,5-dimethyl-4-(methyloxy)pyridin-2-yl]methyl}sulfinyl)-5-(methyloxy)-1H-benzimidazole', 'OMEPRAZOLE (USP-RS)', 'OMEPRAZOLE [USP-RS]', '( -)-Omeprazole', '(R)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'OMEPRAZOLE (USP IMPURITY)', 'OMEPRAZOLE [USP IMPURITY]', 'Omeprazone', 'Omebeta', 'Omeprazen', 'OMEPRAZOLE (USP MONOGRAPH)', 'OMEPRAZOLE [USP MONOGRAPH]', 'Olit', 'Omeprazole (USAN:USP:INN:BAN:JAN)', 'Omeprazole Pellets', '5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '5-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole', 'Prilosec (TN)', '5-METHOXY-2-(((4-METHOXY-3,5,-DIMETHYL-2-PYRIDINYL)-METHYL)SULPHINYL)-1H-BENZIMIDAZOLE', '(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'SR-01000003003', 'omeprazolo', 'UlcerGard', 'OmeprazoleDR', 'welby omeprazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', 'Omeprazole Dr', 'SAN-15', '161796-78-7', 'careone omeprazole', 'Leader Omeprazole', 'Omeprazole, solid', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', 'AGI-010', 'Omeprazole,(S)', 'Sunmark Omeprazole', 'Topcare Omeprazole', '24 hr omeprazole', 'Omeprazole-[d3]', 'Equaline Omeprazole', 'good now omeprazole', '(RS)-6-METHOXY-2-((4-METHOXY-3,5-DIMETHYLPYRIDIN-2-YL) METHYLSULFINYL)-1H-BENZO(D)IMIDAZOLE', '(RS)-6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl) methylsulfinyl)-1H-benzo[d]imidazole', 'Care One Omeprazole', 'DG health omperazole', 'Dg Health Omeprazole', 'Omeprazole - Bio-X', 'caring mill omeprazole', 'Good Sense Omeprazole', 'Sound Body Omeprazole', 'Up and Up Omeprazole', 'DM-3458', '5-Methoxy-2-', 'Omeprazole (Prilosec)', 'Core Values Omeprazole', 'Health Mart Omeprazole', 'Members Mark Omeprazole', 'OMEPRAZOLE [MI]', 'Harris Teeter Omeprazole', 'OmeprazoleDelayed Release', 'OMEPRAZOLE [INN]', 'OMEPRAZOLE [JAN]', 'Maybridge4_002645', 'Opera_ID_1863', 'Prestwick0_000493', 'Prestwick1_000493', 'Prestwick2_000493', 'Prestwick3_000493', 'Quality Choice Omeprazole', 'Signature Care Omeprazole', '(.+/-.)-Omeprazole', 'OMEPRAZOLE [HSDB]', 'OMEPRAZOLE [USAN]', 'O0359', 'Exchange Select Omeprazole', 'Family Wellness Omeprazole', 'OMEPRAZOLE [VANDF]', 'UPCMLD-DP075', 'cid_4594', 'foster and thrive omeprazole', 'SCHEMBL1191', 'OMEPRAZOLE [WHO-DD]', 'H 16868', 'H168/68', 'Kirkland Signature Omeprazole', 'BSPBio_000385', 'Berkley and Jensen Omeprazole', 'MLS001076112', 'MLS001424148', 'MLS006010400', 'MLS006011759', 'BIDD:GT0189', 'SPBio_002306', 'BPBio1_000425', 'CHEBI:7772', 'GTPL4279', 'Omeprazole (JP17/USP/INN)', 'Esomeprazole sodium salt hydrate', 'OMEPRAZOLE [GREEN BOOK]', 'OMEPRAZOLE [ORANGE BOOK]', 'SCHEMBL11995456', 'UPCMLD-DP075:001', 'CHEBI:91766', 'Equate omeprazole delayed release', 'A02BC01', 'Good Neighbor Pharmacy Omeprazole', 'TopCare Omeprazole delayed release', 'equaline omeprazole delayed release', 'HMS1528I05', 'HMS1569D07', 'HMS2052G17', 'HMS2090E16', 'HMS2090F11', 'HMS2096D07', 'HMS2232B21', 'HMS3269D17', 'HMS3394G17', 'HMS3413J07', 'HMS3651A11', 'HMS3677J07', 'HMS3713D07', 'Pharmakon1600-01505693', '(S)-Omeprazole sodium salt hydrate', 'AMY30573', 'BCP05852', 'BCP13592', 'BCP21299', 'HY-B0113', '2,3,5-Trimethylpyridine/Omeprazole', 'Tox21_110686', 'Tox21_200509', 'AC-401', 'BDBM50103597', 'BDBM50241343', 'DL-462', 'good sense omeprazole delayed release', 'MFCD23135254', 'NSC751450', 'NSC759192', 's1389', '119141-88-7 (base)', 'AKOS005066653', 'AKOS015895343', 'Tox21_110686_1', 'AC-4676', 'CCG-101130', 'CCG-213517', 'CS-1868', 'DB00338', 'HS-0055', 'NC00380', 'IDI1_032523', 'NCGC00016925-01', 'NCGC00016925-02', 'NCGC00016925-03', 'NCGC00016925-04', 'NCGC00016925-05', 'NCGC00016925-07', 'NCGC00016925-08', 'NCGC00016925-10', 'NCGC00016925-11', 'NCGC00021522-03', 'NCGC00021522-04', 'NCGC00021522-05', 'NCGC00258063-01', 'Omeprazole, analytical reference material', 'BO164173', 'SY009746', 'SY077145', 'SBI-0206896.P001', 'Equate omeprazole delayed releaseacid reducer', 'FT-0601585', 'FT-0652860', 'FT-0653294', 'FT-0673283', 'FT-0689771', 'H 199', 'NS00003806', 'SW196942-4', '6-Methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt', 'A19447', 'C07324', 'D00455', 'EN300-117238', '668985-31-7 (Mg)', 'A837865', 'A892647', 'A937349', 'Q422210', 'SR-01000003003-4', 'SR-01000003003-7', 'SR-01000003003-8', '5-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)', 'BRD-A55962179-001-04-9', 'BRD-A55962179-001-08-0', 'BRD-A55962179-001-20-5', 'BRD-A88691025-001-07-4', 'F0001-2386', 'Z1501475006', 'Omeprazole, British Pharmacopoeia (BP) Reference Standard', 'Omeprazole, European Pharmacopoeia (EP) Reference Standard', 'Omeprazole, United States Pharmacopeia (USP) Reference Standard', '2-(3-methoxy-2,4-dimethylbenzylsulfinyl)-6-methoxy-1H-benzo[d]imidazole', '5-Methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2- pyridinyl)methyl)sulfinyl)-', 'Omeprazole, Pharmaceutical Secondary Standard; Certified Reference Material', '(+)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-sulfinyl]-1h-benzimidazole', '(-)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-sulfinyl]-1h-benzimidazole', '(RS)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '(RS)-5-Methoxy-2-(4-methoxy-3,5-dimethyl-2-pyridylmethylsulphinyl)benzimidazole', '(S)-5-Methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-3H-benzoimidazole', '1H-Benzimidazole,5-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyrdinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1 H-benzimidazole', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-(2-(4-methoxy-3,5-dimethylpyridin-2-yl)ethylsulfinyl)-1H-benzo[d]imidazole', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl- 1H-benzimidazole', '5-Methoxy-2-[(RS)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-[[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulphinyl]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulphinyl]1H-benzimidazole', '6-methoxy-2-(((4-methoxy-3,5-dimethyl pyridin-2-yl)methyl)sulfinyl)-1h-benzo[d]imidazole', '6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-1H-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4methoxy-3,5-dimethyl2-pyridinyl)methyl]sulfinyl]-1h-benzimidazole', 'Omeprazole for peak identification, European Pharmacopoeia (EP) Reference Standard', 'rac-5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '(omeprazole)5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '1H-BENZIMIDAZOLE,6-METHOXY-2-[(R)-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDINYL)METHYL]SULFINYL]-', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole (omeprazole)', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole(Omeprazole)', 'Esomeprazole', 'Nexiam', '1261395-28-1', '5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole', 'Omeprazole S-Isomer', 'BBL028172', 'STK623746', 'omeprazole', 'Omeprazole', '73590-58-6']"	345.114712	1.2743599999999995	positive	mcebio	pluskal_mce_1D3_C9_id
HDACQVRGBOVJII-JBDAPHQKSA-N	HDACQVRGBOVJII	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21	ramipril	['ramipril', '87333-19-5', 'Tritace', 'Altace', 'Ramace', 'Delix', 'Triatec', 'Carasel', 'Cardace', 'Vesdil', 'Acovil', 'Pramace', 'Hoe-498', 'Lostapres', 'Hytren', 'Ramiprilum', 'Ramiprilum [Latin]', 'Naprix', 'Ramipro', 'Unipril', 'HOE 498', 'Corpril', 'Ramipres', 'Ecator', 'Hopace', 'Quark', 'Altace (TN)', 'UNII-L35JN3I7SJ', 'L35JN3I7SJ', 'NSC-758933', 'CHEBI:8774', 'DTXSID8023551', 'C09AA05', 'MFCD00865775', 'CHEMBL1168', 'RAMIPRIL, (+)-', 'DTXCID203551', '(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid', 'HSDB 8393', 'Ramipril [USAN:USP:INN:BAN]', 'Ramipril-d3', 'Ramiprilum (Latin)', 'NSC 758933', '(2S,3aS,6aS)-1-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid, 1-ethyl ester', '(2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid', 'RAMIPRIL (MART.)', 'RAMIPRIL [MART.]', 'RAMIPRIL (USP-RS)', 'RAMIPRIL [USP-RS]', '(2S,3aS,6aS)-1-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)octahydrocyclopenta[b]pyrrole-2-carboxylic acid', '(2S,3As,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate', '(2S-(1(R*(R*)),2alpha,3abeta,6abeta))-1-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid', 'RAMIPRIL (EP MONOGRAPH)', 'RAMIPRIL [EP MONOGRAPH]', 'RAMIPRIL (USP MONOGRAPH)', 'RAMIPRIL [USP MONOGRAPH]', 'Ramipril (USAN:USP:INN:BAN)', 'HOE498', 'Ramipril (Altace)', '[2S,3aS,6aS]-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid', 'Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-, (2S,3aS,6aS)-', 'SMR000466386', 'Ramipril (USP/INN)', 'SR-05000001908', 'NCGC00016955-01', '(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid', '(2S,3aS,6aS)-1-[(S)-N-[(S)-1-Carboxy-3-phenylpropyl]alanyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid, 1-ethyl ester', 'CYCLOPENTA(B)PYRROLE-2-CARBOXYLIC ACID, 1-((2S)-2-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)OCTAHYDRO-, (2S,3AS,6AS)-', 'CAS-87333-19-5', '(2S,3aS,6aS)-1-((S)-N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)alanyl)octahydrocyclopenta(b)pyrrol-2-carbonsaeure', 'Spectrum_001958', 'RAMIPRIL [USAN]', 'RAMIPRIL [INN]', 'RAMIPRIL [JAN]', 'RAMIPRIL [MI]', 'RAMIPRIL [VANDF]', 'Spectrum3_001794', 'Spectrum4_001269', 'Spectrum5_001721', 'RAMIPRIL [WHO-DD]', 'SCHEMBL16059', 'BSPBio_003347', 'KBioGR_001858', 'KBioSS_002512', '(2S,3aS,6aS)-1-((S)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)octahydrocyclopenta[b]pyrrole-2-carboxylic acid', '(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-cyclopenta[b]pyrrole-2-carboxylic acid', 'Cyclopenta(b)pyrrole-2-carboxylic acid, 1-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydro-, (2S-(1(R*(R*)),2alpha,3abeta,6abeta))-', 'MLS000759523', 'MLS001216547', 'MLS001423965', 'N-(1S-carboethoxy-3-phenylpropyl)-S-alanyl-cis,endo-2-azabicyclo[3.3.0]octane-3S-carboxylic Acid', 'BIDD:GT0803', 'SPECTRUM1505214', 'RAMIPRIL [ORANGE BOOK]', 'GTPL6339', 'Ramipril, >=98% (HPLC)', 'KBio2_002504', 'KBio2_005072', 'KBio2_007640', 'KBio3_002849', 'NPD2431', 'HDACQVRGBOVJII-JBDAPHQKSA-N', 'HMS2051E04', 'HMS2090L11', 'HMS2093M10', 'HMS2231M05', 'HMS3259J07', 'HMS3715M16', 'Pharmakon1600-01505214', 'CYCLOPENTA(B)PYRROLE-2-CARBOXYLIC ACID, 1-(2-((1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)OCTAHYDRO-, (2S-(1(R*(R*)),2.ALPHA.,3A.BETA.,6A.BETA.))-', 'HY-B0279', 'Ramipril (1.0 mg/mL in Methanol)', 'Tox21_110708', 'BDBM50084681', 'NSC758933', 's1793', 'AKOS005622534', 'Tox21_110708_1', 'AC-1347', 'CCG-100833', 'DB00178', 'KS-1103', 'NC00083', 'NC00627', 'NCGC00178127-01', 'NCGC00178127-02', '(2S,3aS,6aS)-1-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl) octahydrocyclopenta[b]pyrrole-2-carboxylic acid', '(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-ethoxycarbonyl-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid', 'BR164319', 'SBI-0206728.P001', 'NS00004700', 'R0219', 'D00421', 'EN300-118695', 'AB00698339-07', 'AB00698339-08', 'AB00698339_09', 'AB00698339_10', 'Q412666', 'SR-05000001908-1', 'SR-05000001908-2', 'Ramipril, British Pharmacopoeia (BP) Reference Standard', 'Ramipril, European Pharmacopoeia (EP) Reference Standard', 'Z1515381509', 'Ramipril, United States Pharmacopeia (USP) Reference Standard', 'Ramipril, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[d]pyrrole-2-carboxylic acid', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-octahydro-cyclopenta[b]pyrrole-2-carboxylic acid(Ramipril)', '1-[2-(1-ethoxycarbonyl-3-phenylpropylamino)propionyl]octahydrocyclopenta[b]- pyrrole-2-carboxylic acid', '1028843-43-7', '(2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid (non-preferred name)', 'BBL033964', 'STK801937', '(2s,3as,6as)-1((s)-n-((s)-1-carboxy-3-phenylpropyl)alanyl)octahydrocyclopenta(b)pyrrole-2-carboxylic', '(2s,3as,6as)-1-((s)-2-((s)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-octahydrocyclopenta[b]p', '(2s,3as,6as)-1-[(s)-2-((s)-1-ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-octahydro-cyclopenta[b]', '[2s,3as,6as]-1-[(2s)-2-[[(1s)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydrocyclopen', 'ramipril', 'Ramipril', '87333-19-5']	416.231122	2.3284899999999995	both	mcebio	pluskal_mce_1D3_C9_id
ZBCATMYQYDCTIZ-UHFFFAOYSA-N	ZBCATMYQYDCTIZ	Cc1cc(O)c(O)cc1	Cc1cc(O)c(O)cc1	4-Methylcatechol	['4-Methylcatechol', '452-86-8', '4-methylbenzene-1,2-diol', '3,4-Dihydroxytoluene', 'Homocatechol', 'p-Methylcatechol', '4-Methyl-1,2-benzenediol', 'Homopyrocatechol', '4-METHYLPYROCATECHOL', 'Toluene-3,4-diol', '1,2-Dihydroxy-4-methylbenzene', 'p-Methylpyrocatechol', '1,2-Benzenediol, 4-methyl-', '4-Methyl-1,2-dihydroxybenzene', 'Pyrocatechol, 4-methyl-', '2-Hydroxy-4-methylphenol', 'CHEBI:17254', 'NSC 17489', 'CCRIS 3333', '1-Methyl-3,4-dihydroxybenzene', 'UNII-12GLI7JGB3', 'EINECS 207-214-5', '12GLI7JGB3', 'BRN 0636512', 'DTXSID5020861', 'NSC-17489', 'METHYL CATECHOL, 4-', 'DTXCID30861', 'CHEMBL158766', 'HMDB00873', '4-METHYL-D3-CATECHOL', 'MFCD00002205', '1219803-18-5', '5-methylcatechol', 'DROXIDOPA METABOLITE (3,4-DIHYDROXYTOLUENE)', 'MCT', '83719-41-9', '1,1-Ferrocenedimethanol', '4-Methylcatehol', '4-Metylcatechol', '4-methyl catechol', '4-methyl-catechol', '4-methyl pyrocatechol', '4-methyl-Pyrocatechol', '4k7n', 'bmse000475', 'Epitope ID:150928', '4-methyl-benzene-1,2-diol', 'SCHEMBL12388', '4-Methylcatechol, >=95%', 'MLS001066329', '4-Methylbenzene-1,2-diol #', '1,2-dihydroxy-5-methylbenzene', '4-methyl-1,2-dihydroxy benzene', 'HMS3886M12', 'AMY25678', 'NSC17489', 'Tox21_200632', 'BDBM50548723', 'c0126', 's5616', 'AKOS000121479', 'CCG-266087', 'CS-W013530', 'DB04120', 'HY-W012814', 'NCGC00248773-01', 'NCGC00258186-01', 'AC-12438', 'AS-11944', 'CAS-452-86-8', 'SMR000471857', 'SY012747', 'DB-051291', 'M0413', 'NS00015292', 'EN300-21094', 'C06730', 'D70562', 'A872403', 'W-106144', 'Q15303189', 'F0001-1227', 'Z104490128', 'InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H', '4-Methylcatechol-d8', 'FT-0618974', '4-Methylcatechol', '4-Methylcatechol', '452-86-8']	124.052429	0.42669	missing	mcebio	pluskal_mce_1D3_C9_id
PHVGLTMQBUFIQQ-UHFFFAOYSA-N	PHVGLTMQBUFIQQ	CNCCC=C1c2ccccc2CCc2ccccc12	CNCCC=C1c2ccccc2CCc2ccccc12	nortriptyline	"['nortriptyline', '72-69-5', 'Aventyl', 'Desitriptilina', 'Noramitriptyline', 'Lumbeck', 'Avantyl', 'Desmethylamitriptyline', 'Noritren', 'Sensaval', 'Ateben', 'Demethylamitriptyline', 'Sesaval', 'Nortryptiline', 'Nortryptyline', 'Demethylamitryptyline', 'Pamelor', 'Nortriptylinum', 'Nortrilen', 'Nortriptilina', 'Amitryptyline, demethyl-', 'Psychostyl', 'Nortriptylinum [INN-Latin]', 'nortriptylina', 'CCRIS 9175', 'UNII-BL03SY4LXB', 'BL03SY4LXB', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-', 'EINECS 200-788-8', 'NSC-757234', 'BRN 2216786', 'CHEBI:7640', 'Aventyl;Desitriptilina', 'Nortriptyline (INN)', 'HSDB 3371', '5-(3-Methylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine', 'Pamelor hydrochloride', '5-(3-(Methylamino)propylidene)dibenzo(a,e)cyclohepta(1,5)diene', 'NCI-169453', '5-(alpha-Methylaminopropylidene)dibenzo(a,d)cyclohepta(1,4)diene', 'N-Methyl-3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yliden)propylamin', '10,11-Dihydro-5-(3-methylaminopropylidene)-5H-dibenzo(a,d)(1,4)cycloheptene', '10,11-Dihydro-N-methyl-5H-dibenzo(a,d)cycloheptene-delta(5,gamma)-propylamine', '3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methylpropylamine', '3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine', 'Desitriptyline', 'DTXSID9023384', 'Nortriptylene hydrochloride', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-', '5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-N-methyl-', 'NSC 757234', 'Desmethylamitriptylin', 'Nortriptilina [DCIT]', 'NSC169453', 'NORTRIPTYLINE [INN]', 'Nortriptylinum (INN-Latin)', 'Nortriptyline [INN:BAN]', 'Demethylamitriptylene', '10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine', '3-(10,11-DIHYDRO-5H-DIBENZO(A,D)(7)ANNULEN-5-YLIDENE)-N-METHYLPROPAN-1-AMINE', 'Nortrilen (TN)', 'NSC78248', 'CAS-894-71-3', 'Lambeck', '5-[3-(Methylamino)propylidene]dibenzo[a,E]cyclohepta[1,5]diene', 'Triptyline-M nor', '10,11-Dihydro-5-(3-methylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptene', '10,11-dihydro-N-methyl-5H-dibenzo(a,d)cycloheptene-delta5,gamma-propylamine', '10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta5,gamma-propylamine', '3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-1-propanamine', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methylpropylamine', 'Demethylamitryptylene', 'NCI169453', 'Spectrum_001041', 'Psychostyl (Salt/Mix)', 'Prestwick0_000254', 'Prestwick1_000254', 'Prestwick2_000254', 'Prestwick3_000254', 'Spectrum2_000997', 'Spectrum3_000526', 'Spectrum4_000455', 'Spectrum5_001377', 'Lopac-N-7261', 'NORTRIPTYLINE [MI]', 'CHEMBL445', 'Nortiptylinum (INN-Latin)', 'NCIStruc1_000856', 'NCIStruc2_000700', 'NCIOpen2_004361', 'BIDD:PXR0187', 'Lopac0_000868', 'SCHEMBL34527', 'BSPBio_000068', 'BSPBio_002111', 'KBioGR_000870', 'KBioSS_001521', 'NORTRIPTYLINE [VANDF]', 'DivK1c_000151', 'SPECTRUM1500442', 'SPBio_001093', 'SPBio_002287', 'NORTRIPTYLINE [WHO-DD]', 'BPBio1_000076', 'DTXCID903384', 'GTPL2404', 'HMS500H13', 'KBio1_000151', 'KBio2_001521', 'KBio2_004089', 'KBio2_006657', 'KBio3_001611', 'N06AA10', 'NINDS_000151', '3-(10,11-Dihydro-5H-dibenzo', 'BDBM112777', 'HMS1920B20', 'HMS2091J20', 'KUC112478N', 'Pharmakon1600-01500442', 'CCG-38266', 'NCGC00014483', 'NSC757234', 'PDSP1_001805', 'PDSP2_001788', 'DB00540', 'SDCCGSBI-0050843.P006', '(2)10,11-Dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-.delta.5.gamma.-propylamine', 'IDI1_000151', 'MRF-0000480', 'QTL1_000063', 'NCGC00014483-02', 'NCGC00014483-03', 'NCGC00014483-04', 'NCGC00014483-05', 'NCGC00014483-06', 'NCGC00014483-07', 'NCGC00014483-08', 'NCGC00014483-09', 'NCGC00014483-10', 'NCGC00014483-11', 'NCGC00014483-12', 'NCGC00014483-14', 'NCGC00014483-16', 'NCGC00014483-23', 'NCGC00024261-03', 'NCGC00024261-04', 'NCGC00024261-05', 'NCGC00024261-06', 'KSC-315-028-', 'methyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine', 'MS-23718', 'N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine', 'NCI60_001354', 'SBI-0050843.P004', 'US8629135, SW-02', 'HY-118620', 'AB00052061', 'CS-0067638', 'NS00010393', 'EN300-57709', 'C07274', 'D08288', 'F82279', 'Q61387', 'AB00052061_16', 'SR-01000000223-4', 'BRD-K91263825-003-03-2', 'AMITRIPTYLINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]', '10,11-Dihydro-N-methyl-5H-dibenzo(a,d)cycloheptane-.DELTA.,.gamma.-propylamine', '10,11-DIHYDRO-N-METHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-D(SUP5,.GAMMA.)-PROPYLAMINE', '10,11-DIHYDRO-N-METHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-D(SUP5,gamma)-PROPYLAMINE', '3-(5,6-dihydrodibenzo[[?],[?]][7]annulen-11-ylidene)-N-methyl-propan-1-amine', '5H-Dibenzo(a,d)cycloheptene-delta(5,gamma)-propylamine, 10,11-dihydro-N-methyl', '5H-Dibenzo[a,d]cycloheptene-.DELTA.5,.gamma.-propylamine, 10,11-dihydro-N-methyl-', '21B', 'methyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]propyl})amine', 'methyl(3-{tricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine', '894-71-3', 'Nortriptyline (hydrochloride)', 'Nortriptyline hydrochloride', 'Nortriptyline Hcl', 'Desmethylamitriptyline hydrochloride', 'Allegron', 'Acetexa', 'Altilev', 'Aventyl hydrochloride', 'Sensival', 'Vividyl', 'Aventyl allegron', 'Ateben hydrochloride', 'Nortab hydrochloride', 'Nortriptylin hydrochloride', 'Lilly 38489', 'Noramitriptyline hydrochloride', 'Nortriptyline monohydrochloride', 'NSC-169453', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine Hydrochloride', 'MLS000069673', '00FN6IH15D', 'DTXSID2045109', 'N 7048', 'SMR000058486', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-, hydrochloride', 'Norzepine', '3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine hydrochloride', 'WLN: L C676 BY&T&J BU3M1 &GH', 'NORTRIPTYLINEHYDROCHLORIDE', 'SR-01000000223', 'MFCD00058024', 'UNII-00FN6IH15D', '5-[3-(Methylamino)propylidene]dibenzo[a,5]diene hydrochloride', '(2)10,d]cycloheptene-.delta.5.gamma.-propylamine, hydrochloride', '5-[(3-(Methylamino)propylidene]-10,d]cycloheptene hydrochloride', '5H-Dibenzo[a,.gamma.-propylamine, 10,11-dihydro-N-methyl-, hydrochloride', '5H-Dibenzo[a,.gamma.-propylamine, 10-11-dihydro-N-methyl-, hydrochloride', '1-Propanamine,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-, hydrochloride', 'Desitriptyline HCl', ""3-(5,6-dihydrodibenzo[2,1-b:1',2'-e][7]annulen-11-ylidene)-N-methylpropan-1-amine;hydrochloride"", 'Prestwick_366', 'EINECS 212-973-0', 'Pamelor (TN)', 'NSC 78248', 'NSC 169453', 'CPD000058486', 'ELF-101 hydrochloride', 'EN-7048 hydrochloride', 'Nortriptyline hydrochloride [USAN:USP:JAN]', 'Opera_ID_1915', 'SCHEMBL41329', 'MLS001077267', 'MLS002222206', 'MLS006010656', 'CHEBI:7641', 'CHEMBL1201156', 'DTXCID0025109', 'REGID_for_CID_441358', 'HMS1568D10', 'Nortriptyline hydrochloride- Bio-X', 'HY-B1417', 'Nortriptyline for system suitability', 'Tox21_110048', 'Tox21_500868', 'NSC-78248', 's3698', '5-(3-(Methylamino)propylidene)dibenzo(a,e)cyclohepta(1,5)diene hydrochloride', 'AKOS015889095', 'CCG-212718', 'CS-4913', 'KS-1306', 'LP00868', 'NC00522', '10,11-Dihydro-5-(N-methyl-3-aminopropylidene)-5H-dibenzo[a,d]cycloheptene Hydrochloride', '5-(3-Methylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene hydrochloride', 'NORTRIPTYLINE HYDROCHLORIDE [MI]', 'NCGC00014483-01', 'NCGC00094192-01', 'NCGC00094192-02', 'NCGC00261553-01', 'NORTRIPTYLINE HYDROCHLORIDE [JAN]', '10,11-Dihydro-N-methyl-5H-dibenzo(a,d)cycloheptene-delta(sup 5,gamma)-propylamine hydrochloride', 'BN164160', 'NORTRIPTYLINE HYDROCHLORIDE [HSDB]', 'NORTRIPTYLINE HYDROCHLORIDE [USAN]', 'NORTRIPTYLINE HYDROCHLORIDE [MART.]', 'NORTRIPTYLINE HYDROCHLORIDE [VANDF]', 'NORTRIPTYLINE HYDROCHLORIDE [USP-RS]', 'NORTRIPTYLINE HYDROCHLORIDE [WHO-DD]', 'EU-0100868', 'FT-0673146', 'FT-0673147', 'N0957', 'Nortriptyline hydrochloride (JP17/USP/INN)', 'EN300-26665', 'D00816', 'F19641', 'N 7261', 'NORTRIPTYLINE HYDROCHLORIDE [ORANGE BOOK]', 'NORTRIPTYLINE HYDROCHLORIDE [EP MONOGRAPH]', 'NORTRIPTYLINE HYDROCHLORIDE [USP MONOGRAPH]', 'Nortriptyline hydrochloride, >=98% (TLC), powder', 'SR-01000000223-2', 'SR-01000000223-7', 'W-109609', 'Q27231345', 'Z227834786', 'Nortriptyline Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Nortriptyline hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Nortriptyline hydrochloride, European Pharmacopoeia (EP) Reference Standard', '3-(10,11-2H-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methyl-1-propanaminium chloride', '3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-aminehydrochloride', 'Nortriptyline for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Nortriptyline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '10,11-DIHYDRO-N-METHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-D(SUP5,.GAMMA.)-PROPYLAMINE HYDROCHLORIDE', '1001637-77-9', '5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, 10-11-dihydro-N-methyl-, hydrochloride', 'methyl(3-{tricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine hydrochloride', 'nortriptyline', 'Nortriptyline (hydrochloride)', '894-71-3']"	263.1674	3.607560000000003	positive	mcebio	pluskal_mce_1D3_C9_id
QUJIMYXGRCETPJ-NTCAYCPXSA-N	QUJIMYXGRCETPJ	O=C(C=Cc1ccc(O)cc1)c1c(-c2ccccc2)c2ccccc2[nH]c1=O	O=C(/C=C/c1ccc(O)cc1)c1c(-c2ccccc2)c2ccccc2[nH]c1=O	3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one	['3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one', 'SCHEMBL23468113', 'Ceranib-2', '1402830-75-4', '3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one', 'Ceranib-2', '1402830-75-4']	367.120843	4.316420000000003	missing	mcebio	pluskal_mce_1D3_C9_id
ILUJQPXNXACGAN-UHFFFAOYSA-N	ILUJQPXNXACGAN	COc1ccccc1C(=O)O	COc1ccccc1C(=O)O	2-METHOXYBENZOIC ACID	['2-METHOXYBENZOIC ACID', 'o-Anisic acid', '579-75-9', 'O-Methylsalicylic acid', 'o-Methoxybenzoic acid', '2-Anisic acid', 'Benzoic acid, 2-methoxy-', 'Salicylic acid methyl ether', '529-75-9', '2-Methoxy-benzoic acid', '2-Methoxybenzoicacid', 'O-Methoxy benzoic acid', 'Kyselina 2-methoxybenzoova', 'NSC 3778', 'MFCD00002431', 'CHEBI:421840', 'ortho-methoxybenzoic acid', '49WA6Z7GZA', 'BENZOIC ACID,2-METHOXY', 'NSC-3778', 'Kyselina 2-methoxybenzoova [Czech]', 'EINECS 209-447-8', 'UNII-49WA6Z7GZA', 'BRN 0509929', 'AI3-20226', '71F', 'methyl salicylic acid', 'anisole carboxylic acid', '2-methoxy benzoic acid', 'O-Anisic acid, 8CI', 'Epitope ID:124944', '1-carboxy-2-methoxybenzene', 'o-Anisic acid, >=99%', 'SCHEMBL3527', 'TimTec1_004173', '4-10-00-00130 (Beilstein Handbook Reference)', 'AMY293', 'CHEMBL192311', 'METHOXYBENZOIC ACID, O-', 'DTXSID3060376', 'FEMA NO. 3943', 'FEMA 3943', 'NSC3778', 'HMS1545N15', 'HY-N1393', 'AB2883', 'BBL036896', 's6295', 'STL168881', '2-METHOXYBENZOIC ACID [FHFI]', 'AKOS000103118', 'AC-3023', 'CS-W019888', 'PS-5405', 'SY003594', 'DB-014137', 'DB-030864', 'A0481', 'A1729', 'NS00015109', '2-Methoxybenzoic acid, ReagentPlus(R), 99%', 'EN300-18034', 'AQ-344/40173719', 'Q2018545', 'W-105423', '2-Methoxybenzoic acid, Vetec(TM) reagent grade, 98%', 'Z57127524', 'F9995-1670', 'InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10', 'o-Anisic Acid; 2-Methoxybenzoic Acid; NSC 3778; O-Methylsalicylic Acid; Salicylic Acid Methyl Ether; o-Methoxybenzoic Acid', '2-(Methoxy-d3)benzoic acid', '96739-36-5', 'ortho-anisic acid', 'Salicylic Acid Methyl Ether-[d3]', 'FT-0612820', 'FT-0657693', 'NSC 3778; O-Methylsalicylic acid; Salicylic acid methyl ether', '2-METHOXYBENZOIC ACID', '2-Methoxybenzoic acid', '579-75-9']	152.047344	0.87628	missing	mcebio	pluskal_mce_1D3_C9_id
MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	MUPFEKGTMRGPLJ	OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	RAFFINOSE	['RAFFINOSE', 'Melitose', 'D-Raffinose', 'Gossypose', 'd-(+)-Raffinose', '512-69-6', 'Melitriose', '6G-alpha-D-galactosylsucrose', 'rafinose', 'raflinose', 'CHEBI:16634', 'Raffinose, pure', 'NSC 2025', 'UNII-N5O3QU595M', 'NSC 170228', 'N5O3QU595M', 'AI3-19427', 'EINECS 208-146-9', 'beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside', 'DTXSID8041111', 'NSC-2025', 'NSC-170228', 'Raffinose hydrate', 'alpha-D-glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-', 'alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->2)-beta-D-Fruf', 'alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside', 'alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranoside', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl (1 to 6)-, hydrate', 'beta-D-Fructofuranosyl-O-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-, pentahydrate', 'delta-Raffinose', 'NSC170228', '(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5R,6R)-6-((2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy-3,4,5-trihydroxy-oxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'RAF', 'Raffinose (8CI)', 'Melitriose, Raffinose', 'delta-(+)-Raffinose', 'RAFFINOSE [MI]', 'RAFFINOSE [INCI]', 'bmse000221', 'RAFFINOSE [WHO-DD]', 'SCHEMBL33743', 'CHEMBL603717', '6G-alpha-delta-galactosylsucrose', 'DTXCID6021111', 'HY-N7088', 'BDBM50598573', 's5155', 'AKOS025393299', 'BS-9703', 'CCG-269725', '(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'CS-0081719', 'NS00004142', 'R0002', 'C00492', 'Q410005', '720EEA6C-2455-46E5-9CFA-A6800C4E0D6F', 'alpha-D-Galp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf', 'alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf', '.alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl O-.alpha.-D-galactopyranosyl-(1->6)-', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl (1 to 6)-', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1.fwdarw.6)-', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1>6)- (9CI)', 'O-alpha-D-Galactopyranosyl(1,6)-O-alpha-D-glucopyranosyl-(1,2)-beta-D-fructofuranoside', '(2R,3R,4S,5S,6R)-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yloxy)-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol', '(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', '(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', '(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol', '(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-DIHYDROXY-2,5-BIS(HYDROXYMETHYL)OXOLAN-2-YL]OXY}-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', '.BETA.-D-FRUCTOFURANOSYL-O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-.ALPHA.-D-GLUCOPYRANOSIDE', 'Caryophyllene alcohol acetate', 'MFCD00006630', 'O-alp.-D-Galactopyranosyl-(1-->6)-alp.-D-glucopyranosyl-bet.-D-fructofuranoside', 'WURCS=2.0/3,3,2/[a2122h-1a_1-5][ha122h-2b_2-5][a2112h-1a_1-5]/1-2-3/a1-b2_a6-c1', '17629-30-0', 'D(+)-Raffinose (pentahydrate)', 'raffinose pentahydrate', 'D-(+)-Raffinose pentahydrate', 'D-Raffinose Pentahydrate', 'D(+)-Raffinose pentahydrate', '(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;pentahydrate', 'Raffinose, pentahydrate', 'CHEBI:189430', 'DTXSID201035270', 'HY-N1938', 's9349', 'CCG-270172', 'CS-W020021', 'D-(+)-Raffinose pentahydrate, >=98.0%', 'D-(+)-Raffinose pentahydrate, puriss., 98.0%', 'A881527', 'D-(+)-Raffinose pentahydrate, analytical standard', 'D-Raffinose pentahydrate 10 microg/mL in Acetonitrile', 'D-(+)-Raffinose pentahydrate, BioXtra, >=99% (HPLC)', 'D-(+)-Raffinose pentahydrate, for microbiology, >=99.0%', 'D-(+)-Raffinose pentahydrate, powder, BioReagent, suitable for cell culture', 'O-alpha-D-Galactopyranosyl-(1 -->6)-alpha-D-glucopyranosyl-(1 -->2)-beta-D-fructofuranose pentahydrate', 'O-alpha-D-Galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside, Melitose, Melitriose', 'D-Raffinose (pentahydrate)', 'RAFFINOSE', 'D(+)-Raffinose (pentahydrate)', '17629-30-0']	504.169035	-7.571399999999989	negative	mcebio	pluskal_mce_1D3_C9_id
WIIAMRXFUJLYEF-SNVBAGLBSA-N	WIIAMRXFUJLYEF	COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1	COC(=O)c1c2CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1	Retagliptin	['Retagliptin', '1174122-54-3', 'SP2086', 'SP-2086', '328C4R3P9L', 'UNII-328C4R3P9L', 'Imidazo[1,5-a]pyrazine-1-carboxylic acid, 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, methyl ester', 'methyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate', 'Retagliptin [WHO-DD]', 'SCHEMBL193599', 'CHEMBL4297435', 'WIIAMRXFUJLYEF-SNVBAGLBSA-N', '(R)-7-[3-Amino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1- carboxylic acid methyl ester', 'Imidazo[1,5-a]pyrazine-1-carboxylic acid, 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, methyl ester,phosphate (1:1)', 'AKOS040749286', 'DB14898', 'HY-112668A', 'MS-28544', 'CS-0063635', '1256756-88-3', 'Retagliptin (phosphate)', 'Retagliptin Phosphate', '24NZ3UE3DJ', 'methyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;phosphoric acid', 'Sp-2086(H3PO4)', 'Imidazo(1,5-a)pyrazine-1-carboxylic acid, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, methyl ester, phosphate (1:1)', 'Imidazo[1,5-a]pyrazine-1-carboxylic acid, 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, methyl ester, phosphate (1:1)', 'UNII-24NZ3UE3DJ', 'SP-2086; SP 2086; SP2086', 'Retagliptin Phosphate; SP 2086', 'BCP23795', 'EX-A2814', 'SP 2086', 'AC-31593', 'HY-112668', 'CS-0059159', 'SP2086 (phosphate)', 'Retagliptin', 'Retagliptin (phosphate)', '1256756-88-3']	464.12831	2.18926	positive	mcebio	pluskal_mce_1D3_C9_id
OVMFOVNOXASTPA-VYUBKLCTSA-N	OVMFOVNOXASTPA	O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12	Isoschaftoside	"['Isoschaftoside', '52012-29-0', 'Isoshaftoside', 'UNII-H27X8715V3', 'H27X8715V3', '4H-1-Benzopyran-4-one, 6-alpha-L-arabinopyranosyl-8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-', 'CHEBI:75589', '5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one', 'apigenin 6-C-arabinoside 8-C-glucoside', 'APIGENIN-6-ARABINOSIDE-8-GLUCOSIDE', '5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-((2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-6-((2S,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL)-4H-CHROMEN-4-ONE', '5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4H-chromen-4-one', 'SCHEMBL5082977', 'CHEMBL2437365', 'DTXSID301317293', 'HY-N1458', 'MFCD00210518', 'AKOS030573652', 'AC-35000', 'MS-30225', '1ST158902', 'J376.232G', 'CS-0016904', 'Q27145412', ""5,7,4'-Trihydroxy-6-C-arabinoside-8-C-glucoside flavone"", '6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylapigenin', '6-C-.ALPHA.-L-ARABINOSYL-8-C-.BETA.-D-GLUCOSYLAPIGENIN', 'APIGENIN 6-C-.ALPHA.-L-ARABINOSIDE 8-C-.BETA.-D-GLUCOSIDE', 'APIGENIN 6-C-.ALPHA.-L-ARABINOPYRANOSIDE-8-C-.BETA.-D-GLUCOPYRANOSIDE', '2-(4-HYDROXYPHENYL)-5,7-DIHYDROXY-6-(ALPHA-L-ARABINOPYRANOSYL)-8-(BETA-D-GLUCOPYRANOSYL)-4H-1-BENZOPYRAN-4-ONE', '6-(.ALPHA.-L-ARABINOPYRANOSYL)-8-(.BETA.-D-GLUCOPYRANOSYL)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', 'Isoschaftoside4H-1-Benzopyran-4-one, 6-alpha-L-arabinopyranosyl-8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-', 'FT-0698519', 'Isoschaftoside', 'Isoschaftoside', '52012-29-0']"	564.147906	-3.1594999999999995	both	mcebio	pluskal_mce_1D3_C10_id
OWGUSBISUVLUJF-SDNWHVSQSA-N	OWGUSBISUVLUJF	CCCCCCC1CCCC1=NNC(N)=S	CCCCCCC1CCC/C1=N\NC(N)=S	BLT-1	['BLT-1', '321673-30-7', '[(2-hexylcyclopentylidene)amino]thiourea', '2-hexyl-1-cyclopentanone thiosemicarbazone', '33M20', 'Probes1_000008', 'Probes1_000093', 'Probes2_000390', 'Probes2_000409', 'CHEMBL3402568', 'SCHEMBL13560896', 'EX-A4880', 'BLT-1, >=98% (HPLC)', '[(E)-(2-hexylcyclopentylidene)amino]thiourea', 'EN300-68381', 'E74752', 'Z275117012', '(2Z)-2-(2-hexylcyclopentylidene)hydrazinecarbothioamide', 'DTXSID80430563', 'Block lipid transport-1', 'BLT-1', 'BLT-1', '321673-30-7']	241.161269	2.9461000000000004	missing	mcebio	pluskal_mce_1D3_C10_id
LJBQRRQTZUJWRC-UHFFFAOYSA-N	LJBQRRQTZUJWRC	O=C1CCC(N2C(=O)c3c(cc(O)cc3)C2=O)C(=O)N1	O=C1CCC(N2C(=O)c3c(cc(O)cc3)C2=O)C(=O)N1	5-hydroxythalidomide	"['5-hydroxythalidomide', '64567-60-8', 'Thalidomide-5-OH', '2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindoline-1,3-dione', '2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione', '29V976C3CJ', 'MFCD24386541', '1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-5-hydroxy-', '2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-2,3-dihydro-1H-isoindole-1,3-dione', 'UNII-29V976C3CJ', 'alpha-N-(4-Hydroxyphthalimido)-glutarimide', ""Thalidomide-5'-OH"", 'Thalidomide-5-OH?', '(+/-)-Hydroxythalidomide', '5-HYDROXY THALIDOMIDE', 'CHEMBL182442', 'SCHEMBL15559573', 'DTXSID40983186', 'TQP0426', 'CHEBI:168639', '2-(2,6-Dioxo-3-piperidinyl)-5-hydroxy-1,3-isoindolinedione', '172333-29-8', '250384-12-4', 'AMY27672', 'BCP33978', 'EX-A3036', 'AKOS040759765', 'AT13473', '5-HYDROXY THALIDOMIDE, (+/-)-', 'BP-24501', 'HY-23095', 'SY233785', 'DS-022389', 'CS-0044368', 'EN300-7564045', 'A936391', 'Q27254447', 'Z2508933762', 'PHTHALIMIDE, N-(2,6-DIOXO-3-PIPERIDYL)-4-HYDROXY-', '2-(2,6-Dioxo-3-piperidyl)-5-hydroxy-isoindoline-1,3-dione', '2-[(3R)-2,6-dioxo-3-piperidyl]-5-hydroxy-isoindoline-1,3-dione', '2-[(3S)-2,6-dioxo-3-piperidyl]-5-hydroxy-isoindoline-1,3-dione', '5-Hydroxy-2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-1H-isoindole-1,3(2H)-dione', '5-hydroxythalidomide', 'Thalidomide-5-OH', '64567-60-8']"	274.058971	-0.7784300000000002	negative	mcebio	pluskal_mce_1D3_C10_id
HUKSJTUUSUGIDC-ZBEGNZNMSA-N	HUKSJTUUSUGIDC	Oc1cc2c(cc1)C1Oc3cc4c(cc3C1CO2)OCO4	Oc1cc2c(cc1)[C@@H]1Oc3cc4c(cc3[C@@H]1CO2)OCO4	(-)-Maackiain	"['(-)-Maackiain', 'Maackiain', '2035-15-6', 'Inermin', 'Inermine', 'L-Maackiain', '(+/-)-Maackiain', 'Maackiaine', 'CHEBI:99', 'Trifolirhizin aglycone', '(-?)?-Maackiain', '(6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol', 'TF360D25IJ', '19908-48-6', '3-Hydroxy-8,9-methylenedioxypterocarpan', '6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)-', '6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR,12aR)-', '(6aR,12aR)-3-hydroxy-8,9-methylenedioxypterocarpane', ""(6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol"", 'ST077155', 'UNII-TF360D25IJ', 'CHEMBL334918', '(-)-Maackiain , HPLC Grade', '(-)-(6aR,12aR)-maackiain', 'DTXSID40904139', 'HY-N6051', 'BDBM50535076', 'LMPK12070050', 'MFCD00270457', 'AKOS003673403', 'MS-24036', 'XM167289', 'XM167290', 'CS-0032251', 'D85120', 'Q-100245', 'Q27105234', '(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-2,4(8),9,13,15,17-hexaen-16-ol', '(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol', ""6H-[1,3]Dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR,12aR)-"", ""6H-[1,3]Dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)-"", ""6H-[1,3]Dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a.alpha.,12a.alpha.-dihydro-, (-)-"", ""(6aR,12aR)-6a,12a-dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol"", '(-\u200b)\u200b-Maackiain', '(-)-Maackiain', '(-\u200b)\u200b-Maackiain', '2035-15-6']"	284.068473	0.3091299999999999	positive	mcebio	pluskal_mce_1D3_C10_id
YSEXMKHXIOCEJA-FVFQAYNVSA-N	YSEXMKHXIOCEJA	COC12CC(COC(=O)c3cc(Br)cnc3)CN(C)C1Cc1cn(C)c3cccc2c13	CO[C@]12C[C@@H](COC(=O)c3cc(Br)cnc3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13	nicergoline	['nicergoline', '27848-84-6', 'Nimergoline', 'ergobel', 'Nicergolinum', 'Nicotergoline', 'Sermion', 'cergodum', 'duracebrol', 'nicergolent', 'Vasospan', 'Circo-Maren', 'Nimergoline base', 'Dilasenil', 'Ergotop', 'Nilogrin', 'Memoq', 'Sermion (TN)', '10-Methoxy-1,6-dimethylergoline-8beta-methanol 5-bromonicotinate', 'JCV8365FWN', '10-Methoxy-1,6-dimethylergoline-8beta-methanol 5-bromonicotinate (ester)', 'DTXSID7045607', 'CHEBI:31902', 'Nicergolin [German]', 'Nicergolina [DCIT]', 'MFCD00869626', 'NSC-150531', '((6AR,9R,10AS)-10A-METHOXY-4,7-DIMETHYL-4,6,6A,7,8,9,10,10A-OCTAHYDROINDOLO[4,3-FG]QUINOLIN-9-YL)METHYL 5-BROMONICOTINATE', '[(2S,4R,7R)-2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl 5-bromopyridine-3-carboxylate', 'FI-6714', 'RP 19651', 'NCGC00017259-04', 'Nicergolinum [INN-Latin]', 'Nicergolina', 'Nicergolin', '5-Bromonicotinic acid 10-methoxy-1,6-dimethylergoline-8-methyl ester', 'DTXCID5025607', '[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl]methyl 5-bromopyridine-3-carboxylate', 'CAS-27848-84-6', 'FI 6714', '10-Methoxy-1,6-dimethyl-ergolin-8-beta-methanol-(5-bromnicotinat)', 'SR-01000597616', 'EINECS 248-694-6', 'UNII-JCV8365FWN', 'NSC 150531', 'BRN 4828393', '1-Methyl-lumilysergol 8-(5-bromonicotinate) 10-methyl ether', 'Nicergoline,(S)', '(+)-10-Methoxy-1,6-dimethylergoline-8-beta-methanol 5-bromonicotinate', 'Nicergoline [USAN:INN:BAN:JAN]', '10-Methoxy-1,6-dimethyl-ergolin-8-beta-methanol-(5-bromnicotinat) [German]', '8-beta-((5-Bromonicotinoyloxy)methyl)-1,6-dimethyl-10-alpha-methoxyergoline', 'Nicergoline- Bio-X', '10-Methoxy-1,6-dimethylergoline-8-methanol 5-bromo-3-pyrindinecarboxylate (ester)', 'Ergoline-8-beta-methanol, 10-methoxy-1,6-dimethyl-, 5-bromo-3-pyridinecarboxylate (ester)', 'Spectrum_001370', 'NICERGOLINE [MI]', 'Prestwick0_000147', 'Prestwick1_000147', 'Prestwick2_000147', 'Prestwick3_000147', 'Spectrum2_001414', 'Spectrum3_001933', 'Spectrum4_000440', 'Spectrum5_001352', 'NICERGOLINE [INN]', 'NICERGOLINE [JAN]', 'NICERGOLINE [USAN]', 'Ergoline-8-beta-methanol, 10-methoxy-1,6-dimethyl-, 5-bromonicotinate (ester)', 'Ergoline-8beta-methanol, 10-methoxy-1,6-dimethyl-, 5-bromonicotinate (ester)', 'Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, (8beta)-, 5-bromo-3-pyridinecarboxylate (ester)', 'Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, 5-bromo-3-pyridinecarboxylate (ester), (8beta)-', 'NICERGOLINE [MART.]', 'SCHEMBL22964', 'BSPBio_000254', 'BSPBio_003533', 'KBioGR_000800', 'KBioSS_001850', 'NICERGOLINE [WHO-DD]', 'DivK1c_000124', 'SPECTRUM1501133', 'SPBio_001488', 'SPBio_002193', 'BPBio1_000280', 'CHEMBL1372950', 'HMS500G06', 'KBio1_000124', 'KBio2_001850', 'KBio2_004418', 'KBio2_006986', 'KBio3_002787', 'Nicergoline (JP17/USAN/INN)', 'Nicergoline for system suitability', 'NINDS_000124', 'HMS1568M16', 'HMS1923O09', 'HMS2089I03', 'HMS2092F07', 'HMS2095M16', 'HMS3712M16', 'HMS3886C03', 'NICERGOLINE [EP MONOGRAPH]', 'Nicergoline for peak identification', 'Pharmakon1600-01501133', '4-Oxazolecarboxylicacid, 5-methyl-', 'EX-A4135', 'HY-B0702', 'Tox21_110810', 'CCG-39032', 'NSC757853', 's4797', 'AKOS005067888', 'AKOS015969107', 'Tox21_110810_1', 'DB00699', 'Nicergoline 1.0 mg/ml in Acetonitrile', 'NSC-757853', 'IDI1_000124', 'QTL1_000060', 'NCGC00017259-03', 'NCGC00017259-05', 'NCGC00017259-07', 'NCGC00024678-02', 'NCGC00024678-03', 'AS-12239', 'BN166697', 'SBI-0051652.P002', 'N0904', 'D01290', 'T72213', 'AB00052214-04', 'AB00052214_05', 'EN300-7361926', 'A853601', 'SR-05000001751', 'J-016896', 'Nicergoline, analytical standard, for drug analysis', 'Q2623398', 'SR-01000597616-1', 'SR-01000597616-2', 'SR-05000001751-1', 'BRD-K76810206-001-05-7', 'BRD-K76810206-001-06-5', 'Nicergoline, European Pharmacopoeia (EP) Reference Standard', '(8beta)-10-methoxy-1,6-dimethylergoline-8-methanol 5-bromo-3-pyridinecarboxylate (ester)', '[(8R,10S)-10-Methoxy-1,6-dimethylergolin-8-yl]methyl 5-Bromopyridine-3-carboxylate', 'Nicergoline for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Nicergoline for system suitability, European Pharmacopoeia (EP) Reference Standard', '((6AR,9R,10AS)-10A-METHOXY-4,7-DIMETHYL-4,6,6A,7,8,9,10,10A-OCTAHYDROINDOLO[4,3-FG]QUINOLIN-9-YL)METHYL5-BROMONICOTINATE', '[(2S,4R,7R)-2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraen-4-yl]methyl 5-bromopyridine-3-carboxylate', '[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate', '5-Bromopyridine-3-carboxylic Acid [(8R,10S)-10-Methoxy-1,6-dimethylergolin-8-yl]methyl Ester', 'ERGOLINE-8-METHANOL, 10-METHOXY-1,6-DIMETHYL-, (8.BETA.)-, 5-BROMO-3-PYRIDINECARBOXYLATE (ESTER)', 'Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-,5-bromo-3-pyridinecarboxylate (ester), (8b)-', 'nicergoline', 'Nicergoline', '27848-84-6']	483.115754	3.3183500000000024	positive	mcebio	pluskal_mce_1D3_C10_id
AFJRDFWMXUECEW-LBPRGKRZSA-N	AFJRDFWMXUECEW	Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)NC(CN)Cc2cc(F)ccc2)c1	Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1	Afuresertib	['Afuresertib', '1047644-62-1', 'GSK-2110183', 'GSK2110183C', 'Afuresertib [USAN]', 'ASB183', 'ASB-183', 'GSK 2110183C', 'Afuresertib (GSK2110183)', 'GSK-2110183C', 'Afuresertib (USAN)', '8739X25QI3', 'GSK 2110183', '2-Thiophenecarboxamide, N-((1S)-2-amino-1-((3-fluorophenyl)methyl)ethyl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-', 'N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide', 'Afuresertib [USAN:INN]', 'UNII-8739X25QI3', '2-Thiophenecarboxamide, N-[(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-', 'N-((1S)-1-(aminomethyl)-2-(3-fluorophenyl)ethyl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'N-((2S)-1-AMINO-3-(3-FLUOROPHENYL)PROPAN-2-YL)-5-CHLORO-4-(4-CHLORO-1-METHYL-1H-PYRAZOL-5-YL)THIOPHENE-2-CARBOXAMIDE', 'N-[(1S)-1-(Aminomethyl)-2-(3-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'AFURESERTIB [INN]', 'AFURESERTIB [WHO-DD]', 'SCHEMBL187686', 'GTPL7890', 'CHEMBL2219422', 'DTXSID60146711', 'AFJRDFWMXUECEW-LBPRGKRZSA-N', 'CHEBI:131168', '2-Thiophenecarboxamide, N-[(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-;2-Thiophenecarboxamide, N-[(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-', 'BCP08435', 'EX-A1574', 'BDBM50502477', 'NSC778305', 'NSC781255', 'NSC800109', 'NSC829868', 's7521', 'AKOS030526224', 'CCG-268972', 'CS-3384', 'DB11648', 'NSC-778305', 'NSC-781255', 'NSC-800109', 'NSC-829868', 'NCGC00387879-03', 'AC-35761', 'BA166066', 'BS-14212', 'HY-15727', 'NS00072544', 'D10381', 'D71036', 'A853608', 'Afuresertib, GSK-2110183, GSK-2110183B', 'Q27224945', 'N-((S)-1-amino-3-(3-fluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide', 'N-((S)-1-amino-3-(3-fluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide;Afuresertib', 'N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methyl-3-pyrazolyl)-2-thiophenecarboxamide', 'N-{(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl}-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide', 'A16392', '1047645-82-8', 'Afuresertib (hydrochloride)', 'Afuresertib hydrochloride', 'GSK2110183B', 'Afuresertib hydrochloride [USAN]', 'UNII-0FC27E442O', '0FC27E442O', 'GSK 2110183 hydrochloride', 'GSK-2110183B', '2-Thiophenecarboxamide, N-((1S)-2-amino-1-((3-fluorophenyl)methyl)ethyl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-, hydrochloride (1:1)', 'N-((S)-1-Amino-3-(3-fluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide hydrochloride', 'N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride', 'Afuresertib HCl', 'Afuresertib hydrochloride (USAN)', '2-Thiophenecarboxamide, n-[(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-, HCl (1:1)', 'N-((1S)-1-(Aminomethyl)-2-(3-fluorophenyl)ethyl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide monohydrochloride', 'N-[(1S)-1-(Aminomethyl)-2-(3-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide monohydrochloride', 'SCHEMBL1364223', 'CHEMBL2219423', 'DTXSID20146712', 'GSK2110183B; Afuresertib HCl', 'BCP19741', 'EX-A1573', 'XRB64582', 'HY-15727A', 'MFCD28167824', 'CS-3385', 'AFURESERTIB HYDROCHLORIDE [WHO-DD]', 'AS-56283', 'A13030', 'D10382', 'P14643', 'A896168', 'Q27236709', 'Afuresertib HCl salt, GSK-2110183 HCl salt, GSK-2110183B HCl salt', 'N-[(1S)-2-Amino-1-[(3-fluorophenyl)methyl]ethyl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide HCl (1:1)', 'N-{(1S)-2-Amino-1-[(3-fluorophenyl)methyl]ethyl}-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide hydrochloride', 'GSK2110183 (hydrochloride)', 'Afuresertib', 'Afuresertib (hydrochloride)', '1047645-82-8']	426.048416	3.404860000000001	both	mcebio	pluskal_mce_1D3_C10_id
CNIIGCLFLJGOGP-UHFFFAOYSA-N	CNIIGCLFLJGOGP	c1ccc2c(CC3=NCCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	naphazoline	"['naphazoline', '835-31-4', '2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole', 'Naphthizine', 'Antan', 'Clearine', 'Nafazolin', 'Naphazolinum', 'Nafazolina', 'Nafazoline', 'Ciba 2020/R', '2-(1-Naphthylmethyl)-2-imidazoline', 'Naphazolinum [Latin]', '1H-Imidazole, 4,5-dihydro-2-(1-naphthalenylmethyl)-', 'alpha-Naphthylmethyl imidazoline', 'Naphazolinum [INN-Latin]', '2-(alpha-Naphthylmethyl)-imidazoline', ""2-(Naphthyl-(1')-methyl)imidazolin"", '2-Imidazoline, 2-(1-naphthylmethyl)-', 'NAFAZAIR', '4,5-Dihydro-2-(1-naphthylmethyl)imidazole', 'EINECS 212-641-5', 'UNII-H231GF11BV', 'Naphazoline (INN)', 'BRN 0151864', 'H231GF11BV', 'DTXSID3048449', 'DTXCID90198485', '5-23-08-00293 (Beilstein Handbook Reference)', 'Naphazolinum (Latin)', 'Nafazolina [DCIT]', 'NCGC00024349-03', 'Nafazoline [Spanish]', '2-(1-Naphthylmethyl)-4,5-dihydro-1H-imidazole', 'NAPHAZOLINE [INN]', 'Naphazolinum (INN-Latin)', 'Naphazoline [INN:BAN]', 'NAPHAZOLINE (MART.)', 'NAPHAZOLINE [MART.]', '2-[(naphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole', 'Rhinazine', 'CHEMBL1706', 'Nafazolin (TN)', 'CAS-835-31-4', 'Enamine_000333', '10061-11-7', ""2-(Naphthyl-(1')-methyl)imidazolin [German]"", 'CAS-550-99-2', 'Nadaplatin', 'Imidin', 'Privine (Salt/Mix)', 'Sanorin (Salt/Mix)', 'Spectrum_000975', 'NAPHAZOLINE [MI]', 'Prestwick0_000046', 'Prestwick1_000046', 'Prestwick2_000046', 'Prestwick3_000046', 'Spectrum2_001054', 'Spectrum3_000513', 'Spectrum4_000068', 'Spectrum5_001424', 'CHEMBL761', 'NAPHAZOLINE [VANDF]', 'SCHEMBL34532', 'BSPBio_000171', 'BSPBio_002065', 'KBioGR_000595', 'KBioSS_001455', 'NAPHAZOLINE [WHO-DD]', 'cid_11079', 'DivK1c_000456', 'SPBio_001008', 'SPBio_002092', 'BPBio1_000189', 'GTPL5509', 'CHEBI:93363', 'KBio1_000456', 'KBio2_001455', 'KBio2_004023', 'KBio2_006591', 'KBio3_001565', 'R01AA08', 'R01AB02', 'S01GA01', 'NINDS_000456', '.alpha.-Naphthylmethyl imidazoline', 'HMS1394P03', 'HMS2090D15', 'Tox21_113058', 'Tox21_113645', 'BDBM50001922', 'AKOS000295230', 'CCG-250339', 'DB06711', '2-(.alpha.-Naphthylmethyl)-imidazoline', '2-(1-Naphthalenylmethyl)-2-imidazoline', 'IDI1_000456', 'NCGC00016506-01', 'NCGC00016506-02', 'NCGC00016506-03', 'NCGC00016506-04', 'NCGC00016506-05', 'VS-03410', 'SBI-0051454.P003', 'HY-111326', 'CS-0034952', 'NS00003424', 'EN300-16752', 'D08253', 'AB00053505-11', 'AB00053505-12', 'AB00053505_13', 'AB00053505_14', 'A840596', 'L000878', 'Q415433', '2-(1-naphthalenylmethyl)-4,5-dihydro-1H-imidazole', '2-(1-Naphthylmethyl)-4,5-dihydro-1H-imidazole #', 'BRD-K77641333-003-05-7', 'BRD-K77641333-003-15-6', 'BRD-K77641333-003-25-5', 'Z56762888', '2-(1-naphthylmethyl)-4,5-dihydro-1H-imidazole;Naphazoline', '2-Naphthalen-1-ylmethyl-4,5-dihydro-1H-imidazole; hydrochloride', 'Naphcon', 'BBL012612', 'MFCD00066737', 'STK300042', 'DB-050155', 'FT-0725973', '550-99-2', 'Naphazoline (hydrochloride)', 'NAPHAZOLINE HYDROCHLORIDE', 'NAPHAZOLINE HCL', 'Albalon', 'Rhinantin', 'Vasocon', 'Opcon', 'Albalon Liquifilm', 'Rhinoperd', 'Stricylon', 'Niazol', 'Rinofug', 'Naphcon forte', '2-(1-Naphthylmethyl)-2-imidazoline hydrochloride', 'Clera hydrochloride', 'Naphazoline chloride', 'Privine hydrochloride', 'Prizole hydrochloride', 'Sanorin', '2-(1-Naphthylmethyl)imidazoline hydrochloride', 'NSC-35711', '2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole hydrochloride', '2-(1-Naphthylmethyl)-2-imidazoline monohydrochloride', '1H-Imidazole, 4,5-dihydro-2-(1-naphthalenylmethyl)-, monohydrochloride', 'MLS000028434', 'CHEBI:7470', 'DTXSID7045788', 'Naphazoline hydrochloride (Naphcon)', 'MZ1131787D', 'SMR000058292', 'Vasoclear', 'Coldan', '2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride', 'Comfort Eye Drops', 'Degest-2', 'Naphazoliniumchlorid', 'Naphazolini chloridum', 'Naphthasolium chloride', 'DTXCID801011874', 'Clear Eyes', 'Naphazoline hydrochloride [JAN]', 'HSDB 2174', 'Naphthylmethylimidazolinhydrochlorid', 'EINECS 208-989-2', 'MFCD00012554', 'NSC 35711', 'Albacon', 'SR-01000000067', 'UNII-MZ1131787D', 'Prestwick_507', 'Albalon (TN)', 'Vasocon (TN)', 'component of Nasocon', 'Naphazoline hydrochloride [USP:JAN]', '2-Imidazoline, 2-(1-naphthylmethyl)-, monohydrochloride', 'Opera_ID_230', 'AC1LCWB1', 'SureCN1649580', 'SCHEMBL24153', 'MLS001148448', 'MLS002222217', 'NAPHAZOLINEHYDROCHLORIDE', 'Naphazoline Hydrochloride,(S)', 'SPECTRUM1500424', '2-(1-Naphthylmethyl)-2-Imidazoline Hydro- Chloride', 'NAPHAZOLINE HCL [INCI]', '2-Imidazoline, monohydrochloride', 'MolPort-000-703-064', 'HMS1568I13', 'HMS1920P11', 'Pharmakon1600-01500424', 'AMY23173', 'EX-A4103', 'HY-B0446', 'NSC35711', 'Tox21_111255', 'CCG-40122', 'NSC757110', 's2519', 'NAPHAZOLINE HYDROCHLORIDE [MI]', 'AKOS015908797', 'Naphazoline hydrochloride (JP17/USP)', 'Tox21_111255_1', 'NC00523', 'NSC-757110', 'NAPHAZOLINE HYDROCHLORIDE [HSDB]', 'NAPHAZOLINE HYDROCHLORIDE [MART.]', 'NAPHAZOLINE HYDROCHLORIDE [VANDF]', 'NCGC00016506-07', 'NCGC00094732-01', 'NCGC00094732-02', 'NCGC00094732-03', 'NCGC00094732-04', 'AS-16861', 'NAPHAZOLINE HYDROCHLORIDE [USP-RS]', 'NAPHAZOLINE HYDROCHLORIDE [WHO-DD]', '2-(naphthalen-1-ylmethyl)-4,5-dihydro-', 'WLN: L66J B1- BT5M CN BUTJ &GH', 'FT-0603466', 'LT00114215', 'LT00233108', 'N0542', 'SW196701-3', 'C07898', 'D00743', 'H12006', 'NAPHAZOLINE HYDROCHLORIDE [EP IMPURITY]', 'NAPHAZOLINE HYDROCHLORIDE [EP MONOGRAPH]', 'NAPHAZOLINE HYDROCHLORIDE [ORANGE BOOK]', 'NAPHAZOLINE HYDROCHLORIDE [USP MONOGRAPH]', 'A830484', 'OPCON-A COMPONENT NAPHAZOLINE HYDROCHLORIDE', 'VISINE-A COMPONENT NAPHAZOLINE HYDROCHLORIDE', 'NAPHCON-A COMPONENT NAPHAZOLINE HYDROCHLORIDE', 'SR-01000000067-3', 'VASOCON-A COMPONENT NAPHAZOLINE HYDROCHLORIDE', 'W-105587', 'NAPHAZOLINE HYDROCHLORIDE COMPONENT OF OPCON-A', 'NAPHAZOLINE HYDROCHLORIDE COMPONENT OF VISINE-A', 'Q27887678', 'NAPHAZOLINE HYDROCHLORIDE COMPONENT OF NAPHCON-A', 'NAPHAZOLINE HYDROCHLORIDE COMPONENT OF VASOCON-A', '4,5-Dihydro-2-(1-naphthylmethyl)-1H-imidazole Hydrochloride', '1H-Imidazole,5-dihydro-2-(1-naphthalenylmethyl)-, monohydrochloride', 'hydron;2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole;chloride', '1H-Imidazole, 4,5-dihydro-2-(1-naphthalenylmethyl)-, hydrochloride (1:1)', 'Naphazoline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Naphazoline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'naphazoline', 'Naphazoline (hydrochloride)', '550-99-2']"	210.115698	1.90087	positive	mcebio	pluskal_mce_1D3_C10_id
QDUIJCOKQCCXQY-WHJQOFBOSA-O	QDUIJCOKQCCXQY	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3c4cccnn4cc3)CSC12)c1nsc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3c4cccnn4cc3)CS[C@H]12)c1nsc(N)n1	CHEMBL4303798	['CHEMBL4303798', '113981-44-5', 'Cefozopran', 'Cefozopran (hydrochloride)', 'Cefozopran [INN]', '113359-04-9', 'CZOP', 'SCE 2787', 'cefozopranum', 'Cefozopran (INN)', '1LG87K28LW', 'CHEBI:3502', 'Imidazo[1,2-b]pyridazinium,1-[[(6R,7R)-7-[[(2Z)-(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt', 'CCRIS 6737', 'UNII-1LG87K28LW', 'CEFOZOPRAN [MI]', 'CEFOZOPRAN [WHO-DD]', 'SCHEMBL49106', '(-)-1-(((6R,7R)-7-(2-(5-Amino-1,2,4-thiadiazol-3-yl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1H-imidazo(1,2-b)pyridazin-4-ium hydroxide inner salt, 7(sup 2)-(Z)-(O-methyloxime)', 'Imidazo(1,2-b)pyridazinium, 1-((6R,7R)-7-(((2Z)-(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt', 'CHEMBL1276663', 'DTXSID701025943', '(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'HY-B0771', 'CEFOZOPRAN HYDROCHLORIDE [JAN]', 'AKOS015896118', 'DB13667', 'Imidazo(1,2-b)pyridazinium, 1-((7-(((5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt, (6R-(6alpha,7beta(Z)))-', 'D01052', 'J-504081', '(-)-1-(((6R,7R)-7-(2-(5-AMINO-1,2,4-THIADIAZOL-3-YL)GLYOXYLAMIDO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-1H-IMIDAZO(1,2-B)PYRIDAZIN-4-IUM HYDROXIDE INNER SALT, 7^2-(Z)-(O-METHYLOXIME)', '(6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '1-[[(6R,7R)-7-[[(2Z)-(5-Amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3 -yl]methyl]-imidazo[1,2-B]pyridazinium hydroxide inner salt', '7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate', 'Cefozopran hydrochloride', 'Firstcin', 'CEFOZOPRAN HCL', '060I5C0GRC', 'Cefozopran monohydrochloride', 'Cefozopranhydrochloride', 'UNII-060I5C0GRC', 'SCE-2787 hydrochloride', 'SCE-2787.HCl', 'SCHEMBL1229838', 'SCHEMBL9286286', 'HY-B0771A', '(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride', 'MFCD00944908', 'AKOS037648568', 'CCG-270009', 'CS-3504', 'CEFOZOPRAN HYDROCHLORIDE [MART.]', 'CEFOZOPRAN HYDROCHLORIDE [WHO-DD]', 'BS-14644', 'A803043', '(-)-1-(((6R,7R)-7-(2-(5-AMINO-1,2,4-THIADIAZOL-3-YL)GLYOXYLAMIDO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-1H-IMIDAZO(1,2-B)PYRIDAZIN-4-IUM HYDROXIDE INNER SALT, 7(SUP 2)-(Z)-(O-METHYLOXIME), HYDROCHLORIDE', '(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-1-oxoethyl]amino]-3-(1-imidazo[1,2-b]pyridazin-4-iumylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride', '(6R,7R)-7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanoyl]amino]-3-(imidazo[1,2-b]pyridazin-4-ium-1-ylmethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride', 'Imidazo(1,2-b)pyridazinium, 1-((7-(((5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, chloride, (6R-(6alpha,7beta(Z)))-', 'CHEMBL4303798', 'Cefozopran (hydrochloride)', '113981-44-5']	516.086683	-1.804729999999996	positive	mcebio	pluskal_mce_1D3_C10_id
OGCQBCHLFMBCCE-UHFFFAOYSA-N	OGCQBCHLFMBCCE	c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1	c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1	CHEMBL363419	['CHEMBL363419', 'MRS-3777', 'Cyclohexyl-(2-phenoxy-9H-purin-6-yl)-amine', 'SCHEMBL935805', 'BDBM50170816', 'NCGC00159561-01', 'PD070573', '1186195-57-2', 'MRS-3777 (hemioxalate)', 'CHEMBL363419', 'MRS-3777 (hemioxalate)', '1186195-57-2']	309.15896	2.15595	both	mcebio	pluskal_mce_1D3_C10_id
ZTVSGQPHMUYCRS-SWLSCSKDSA-N	ZTVSGQPHMUYCRS	C=C1CCCC2(C)C=C3OC(=O)C(C)=C3CC12	C=C1CCC[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12	Atractylenolide I	['Atractylenolide I', '73069-13-3', 'Atractylenolide-1', 'AtractylenolideI', 'Atractylenolide 1', 'Atractylenolide-I', 'CHEMBL449520', '(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one', '8,9-dehydroasterolide', 'MFCD09037395', 'SCHEMBL1898423', 'DTXSID901316467', 'HMS3886N08', '(4aS,8aS)-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a-hexahydronaphtho[2,3-b]furan-2(4H)-one', 'HY-N0201', 'BDBM50241939', 's8291', 'Atractylenolide I, >=98% (HPLC)', 'AKOS025119313', 'CCG-266793', 'CCG-266794', 'CS-3669', 'AC-34011', 'AS-77802', 'C17885', 'Q-100800', 'Q63396593', '8,12-EPOXYEUDESMA-4(14),7(11),8-TRIEN-12-ONE', 'Atractylenolide I', 'Atractylenolide I', '73069-13-3']	230.13068	3.5099000000000027	missing	mcebio	pluskal_mce_1D3_C10_id
QMVPMAAFGQKVCJ-UHFFFAOYSA-N	QMVPMAAFGQKVCJ	CC(C)=CCCC(C)CCO	CC(C)=CCCC(C)CCO	Citronellol	['Citronellol', '106-22-9', '3,7-Dimethyloct-6-en-1-ol', 'beta-Citronellol', 'DL-Citronellol', 'Cephrol', '6-Octen-1-ol, 3,7-dimethyl-', '3,7-DIMETHYL-6-OCTEN-1-OL', 'Elenol', '2,3-Dihydrogeraniol', 'Rodinol', '(+/-)-beta-Citronellol', '2,6-Dimethyl-2-octen-8-ol', 'Citronellol, dl-', 'Dihydrogeraniol', '.beta.-Citronellol', 'Citronellol (natural)', '(+-)-beta-citronellol', '26489-01-0', '68916-43-8', 'CHEBI:50462', 'C10H20O', '(+-)-CITRONELLOL', 'NSC 8779', 'UNII-565OK72VNF', '565OK72VNF', 'CCRIS 7452', 'DTXSID3026726', 'NSC-8779', 'EINECS 203-375-0', 'EINECS 247-737-6', '(+/-)-3,7-dimethyloct-6-en-1-ol', 'BRN 1721507', 'AI3-25080', 'DTXCID006726', '3,7-dimethyl-oct-6-en-1-ol', 'CITRONELLOL, (+/-)-', 'HSDB 6805', 'NSC8779', 'EC 203-375-0', '4-01-00-02188 (Beilstein Handbook Reference)', 'MFCD00002935', '(+/-)-3,7-dimethyl-6-octen-1-ol', '6-Octen-1-ol, 3,7-dimethyl-, (+/-)-', 'Insect Repellent', 'CAS-106-22-9', 'D-Citronellol;(R)-(+)-beta-Citronellol', '(+/-)-beta-Citronellol analytical standard', '(+/-)-Citronellol;(+/-)-beta-Citronellol', '(S)-(-)-|A-Citronellol', '(R)-(+)-.beta.-Citronellol', 'nardus', 'mite attractant', 'rac-Citronellol', '(+/-)-beta-Citronellol, primary pharmaceutical reference standard', 'Levo-citronellol', 'MFCD00063215', '|A-Citronellol', 'Citronellol Natural', 'acyclic monoterpenoid', 'pelargonium geraniums', 'geranium oil saponified', 'ST069325', 'beta-Citronellol, 95%', '(+-)-beta;-Citronellol', 'SCHEMBL21320', '6-Octen-1-ol,7-dimethyl-', 'MLS002415719', '3,7-dimethyl-oct-6-en1-ol', 'CHEMBL395827', '()-Citronellol;()--Citronellol', '.BETA.-CITRONELLOL [MI]', 'WLN: Q2Y1&3UY1&1', 'beta-CITRONELLOL, (+/-)-', 'HMS2267B17', 'Citronellol, >=95%, FCC, FG', 'Tox21_202119', 'Tox21_300003', '(+/-)-.BETA.-CITRONELLOL', 'BBL009826', 'BDBM50037035', 's5584', 'STK085542', 'AKOS005393175', 'CCG-266265', 'CS-W010917', 'HY-W010201', '.BETA.-CITRONELLOL, (+/-)-', 'NCGC00091348-01', 'NCGC00091348-02', 'NCGC00091348-03', 'NCGC00091348-04', 'NCGC00254145-01', 'NCGC00259668-01', 'AS-14688', 'BP-21491', 'SMR000112138', 'SY066737', 'SY114862', 'DB-060123', 'DB-074976', 'DB-307766', '(+/-)-beta-Citronellol, analytical standard', 'NS00093536', 'EN300-1270486', 'W-108771', 'W-109198', 'W-110227', 'Q27122080', 'Z87001681', 'MFCD00063214', '( inverted exclamation markA)-b-Citronellol', 'FT-0604381', 'FT-0622896', 'FT-0623965', 'FT-0623966', 'FT-0693159', 'FT-0772868', '(±)-Citronellol; (±)-β-Citronellol', 'Citronellol', 'Citronellol', '106-22-9']	156.151415	2.751300000000001	missing	mcebio	pluskal_mce_1D3_C11_id
VGBVAARMQYYITG-DESRROFGSA-N	VGBVAARMQYYITG	CSCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C	CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C	Tridecactide	['Tridecactide', '22006-64-0', '(Des-acetyl)-alpha-MSH', 'ACTH 1-13', 'Des-acetyl MSH', 'DE-alpha-Msh', '37213-49-3', 'Msh, (desacetyl)alpha-', 'Acth(1-13)', 'Adrenocorticotropin (1-13)NH2', 'Tridecactide [INN]', 'alpha1-13-Corticotropin', 'UNII-T7PQK27HTI', 'T7PQK27HTI', 'alpha-1-13-corticotropin, humanL-seryl-L-tyrosyl-L-seryl-L-methionyl-L-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valine', 'ACTH (1 - 13)-HUMAN', 'ACTH (1-13)', 'SYSMEHFRWGKPV-OH', 'MFCD00133030', 'H-Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-OH', 'Adrenocorticotropic Hormone (1-13)', 'Tridecactide', 'ACTH (1-13)', '22006-64-0']	1622.766382	-5.224600000000003	missing	mcebio	pluskal_mce_1D3_C11_id
VVHOUVWJCQOYGG-REOHCLBHSA-N	VVHOUVWJCQOYGG	NC(N)=NC(CC(=O)O)C(=O)O	NC(N)=N[C@@H](CC(=O)O)C(=O)O	6133-30-8	['6133-30-8', 'Guanidinosuccinic acid', 'N-Amidino-L-aspartic acid', '(S)-2-Guanidinosuccinic acid', 'Guanidinosuccinate', 'L-N-Amidinoaspartic acid', 'L-Aspartic acid,N-(aminoiminomethyl)-', 'N-carbamimidoyl-L-aspartic acid', 'N-Amidino-L-aspartate', 'N-(Aminoiminomethyl)-L-aspartic acid', '(2S)-2-carbamimidamidobutanedioic acid', 'carbamimidoyl-L-aspartic acid', '(2S)-2-(diaminomethylideneamino)butanedioic acid', 'amidino aspartic acid', '(S)-2-Guanidinosuccinicacid', 'SCHEMBL4099868', 'SCHEMBL25356400', 'CHEBI:17072', 'AKOS006272951', 'AS-63019', 'HY-113373', 'CS-0062315', 'NS00014844', 'C03139', 'C16083', 'Q27102197', '(2S)-2-[(DIAMINOMETHYLIDENE)AMINO]BUTANEDIOIC ACID', '6133-30-8', 'Guanidinosuccinic acid', '6133-30-8']	175.059306	-1.8123	positive	mcebio	pluskal_mce_1D3_C11_id
HVPFXCBJHIIJGS-LURJTMIESA-N	HVPFXCBJHIIJGS	CN=C(NC)NCCCC(N)C(=O)O	CN=C(NC)NCCC[C@H](N)C(=O)O	30344-00-4	"['30344-00-4', 'SDMA', 'symmetric dimethylarginine', ""N,N'-Dimethylarginine"", ""(2S)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid"", 'N(G1),N(G2)-Dimethylarginine', '(S)-2-Amino-5-((bis(methylamino)methylene)amino)pentanoic acid', 'N3, N4-Dimethylarginine', 'Guanidino-N(1),N(2)-dimethylarginine', ""NG,N'G-dimethylarginine"", ""NG,N'G-Dimethyl-L-arginine"", '49787G1ULV', 'L-Ornithine, N5-[(methylamino)(methylimino)methyl]-', 'L-Ornithine, N5-((methylamino)(methylimino)methyl)-', ""(S)-2-amino-5-(N',N''-dimethylguanidino)pentanoic acid"", 'UNII-49787G1ULV', 'L-Ornithine, N5-[bis(methylamino)methylene]-', 'N3,N4-dimethylarginine', ""NG,NG'-dimethylarginine"", '2MR', 'N5-[bis(methylamino)methylene]-L-Ornithine', ""Symmetric dimethylarginine; NG,NG'-Dimethyl-L-arginine"", 'N3,N4-Dimethyl-L-arginine', 'Symmetric dimethyl-L-arginine', 'SCHEMBL287988', 'N(3),N(4)-dimethylarginine', 'GTPL5271', 'SCHEMBL13484056', 'CHEBI:25682', 'DTXSID00952691', 'HVPFXCBJHIIJGS-LURJTMIESA-N', 'HSCI1_000216', 'MFCD14705169', 's5838', ""omega-N,omega-N'-dimethyl-L-arginine"", 'AKOS026674174', 'CS-6304', 'DB02302', ""N5-(N,N'-dimethylamidino)-L-Ornithine"", ""N(omega),N'(omega)-dimethyl-L-arginine"", 'AS-47105', 'HY-101410', 'NS00015010', 'F12063', ""N(5)-(N,N'-dimethylcarbamimidoyl)-L-ornithine"", ""N~5~-(N,N'-dimethylcarbamimidoyl)-L-ornithine"", 'N5-((methylamino)(methylimino)methyl)-L-Ornithine', 'Q23759026', ""(2S)-2-amino-5-(N',N''-dimethylcarbamimidamido)pentanoic acid"", '(S)-2-Amino-5-((bis(methylamino)methylene)amino)pentanoicacid', '(2S)-2-amino-5-[(E)-1,2-dimethylcarbamimidamido]pentanoic acid', '(2S)-2-amino-5-[(E)-2,3-dimethylcarbamimidamido]pentanoic acid', ""NG,NG'-Dimethyl-L-arginine"", ""N~5~-(N,N'-Dimethylcarbamimidoyl)ornithine"", '(2S)-2-AMINO-5-[(N,N-DIMETHYLCARBAMIMIDOYL)AMINO]PENTANOIC ACID', '30344-00-4', 'SDMA', '30344-00-4']"	202.142976	-1.026699999999998	both	mcebio	pluskal_mce_1D3_C11_id
NCDZABJPWMBMIQ-INIZCTEOSA-N	NCDZABJPWMBMIQ	CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCCC(CC(=O)O)C2)n1	CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1	1024033-43-9	['1024033-43-9', 'AZD 4017', 'AZD-4017', 'AZD4017', '{(3s)-1-[5-(Cyclohexylcarbamoyl)-6-(Propylsulfanyl)pyridin-2-Yl]piperidin-3-Yl}acetic Acid', 'UNII-3JL137394Y', '3JL137394Y', '2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-piperidyl]acetic acid', 'CHEMBL2153191', '3-Piperidineacetic acid, 1-[5-[(cyclohexylamino)carbonyl]-6-(propylthio)-2-pyridinyl]-, (3S)-', '2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]piperidin-3-yl]acetic acid', '[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl]acetic acid', '3-PIPERIDINEACETIC ACID, 1-(5-((CYCLOHEXYLAMINO)CARBONYL)-6-(PROPYLTHIO)-2-PYRIDINYL)-, (3S)-', 'GTPL7695', 'SCHEMBL1967349', 'C22H33N3O3S', 'DTXSID80145044', 'AZD 4017 [WHO-DD]', '3-Piperidineacetic acid, 1-[5-[(cyclohexylamino)carbonyl]-6-(propylthio)-2-pyridinyl]-, (3S)-;3-Piperidineacetic acid, 1-[5-[(cyclohexylamino)carbonyl]-6-(propylthio)-2-pyridinyl]-, (3S)-', 'BDBM50392216', 'MFCD25976912', 'AKOS025396017', 'DB14875', 'BA166507', 'HY-18053', 'MS-27355', 'CS-0007200', 'F18726', 'US8673938, 7', 'Q27074744', '(3S)-1-[5-[(Cyclohexylamino)carbonyl]-6-(propylthio)-2-pyridinyl]-3-piperidineacetic acid', '14M', '(S)-2-(1-(5-(Cyclohexylcarbamoyl)-6-(propylthio)pyridin-2-yl)piperidin-3-yl)acetic acid', 'A13542', '1024033-43-9', 'AZD 4017', '1024033-43-9']	419.224263	3.7939700000000025	both	mcebio	pluskal_mce_1D3_C11_id
GZZZSOOGQLOEOB-UHFFFAOYSA-N	GZZZSOOGQLOEOB	CN(C(=O)C(Cl)Cl)c1ccc(O)cc1	CN(C(=O)C(Cl)Cl)c1ccc(O)cc1	Diloxanide	"['Diloxanide', '579-38-4', '2,2-Dichloro-N-(4-hydroxyphenyl)-N-methylacetamide', 'Amebamida', 'Diloxanid', 'Entamide', 'Ame-boots', 'RD 3803', 'Acetamide, 2,2-dichloro-N-(4-hydroxyphenyl)-N-methyl-', ""2,2-Dichloro-4'-hydroxy-N-methylacetanilide"", 'M & B 4453', '89134SCM7M', 'Diloxanide (INN)', ""ACETANILIDE, 2,2-DICHLORO-4'-HYDROXY-N-METHYL-"", 'DILOXANIDE [INN]', 'Diloxanidum [INN-Latin]', 'Diloxanida', 'Diloxanidum', 'Diloxanida [INN-Spanish]', 'Diloxanide [INN:BAN:DCF]', 'EINECS 209-439-4', 'BRN 2840273', 'Diloxamide', 'UNII-89134SCM7M', 'DILOXANIDE [MI]', ""2,2-Dichlor-4'-hydroxy-N-methylacetanilid"", 'DILOXANIDE [WHO-DD]', 'SCHEMBL330136', ""2,2-Dichlor-4'-hydroxy-N-methylacetanilid [IUPAC]"", 'CHEMBL2103768', 'DTXSID0022939', 'GZZZSOOGQLOEOB-UHFFFAOYSA-N', 'BCP34404', 'AKOS028110538', 'DB08792', 'MS-23348', 'HY-119972', 'CS-0078852', 'NS00033813', 'D07844', 'EN300-254984', 'F82317', 'RD 3803; RD-3803; RD3803; Diloxanid', 'Z1269148170', 'Diloxanide', 'Diloxanide', '579-38-4']"	233.001034	1.31568	negative	mcebio	pluskal_mce_1D3_C11_id
LINZYZMEBMKKIT-UHFFFAOYSA-N	LINZYZMEBMKKIT	O=C(Nc1cc2c(cc1)nccc2)ON1C(=O)CCC1=O	O=C(Nc1cc2c(cc1)nccc2)ON1C(=O)CCC1=O	148757-94-2	['148757-94-2', '2,5-Dioxopyrrolidin-1-yl quinolin-6-ylcarbamate', '6-aminoquinolyl-n-hydroxysuccinimidyl carbamate', 'AQC', '(2,5-dioxopyrrolidin-1-yl) N-quinolin-6-ylcarbamate', '2,5-Dioxo-1-pyrrolidinyl 6-Quinolylcarbamate', '2,5-dioxopyrrolidin-1-yl N-(quinolin-6-yl)carbamate', 'Carbamic acid, N-6-quinolinyl-, 2,5-dioxo-1-pyrrolidinyl ester', '6-Aminoquinolyl-N-hydroxysuccinimidyl Carbamate 90per cent', 'SCHEMBL850424', 'DTXSID70721674', 'LINZYZMEBMKKIT-UHFFFAOYSA-N', '2,5-Pyrrolidinedione, 1-[[(6-quinolinylamino)carbonyl]oxy]-', 'MFCD01940654', '6-Aminoquinoline N-succinimidyl ester', 'AKOS027323816', 'AS-71335', 'HY-117695', '2,5-Dioxo-1-pyrrolidinyl6-Quinolylcarbamate', 'CS-0066881', 'F20660', 'J-100019', '1-[(6-Quinolinylcarbamoyl)oxy]-2,5-pyrrolidinedione', '1-[(quinolin-6-ylcarbamoyl)oxy]pyrrolidine-2,5-dione', 'FT-0620945', '6-Aminoquinoline-N-hydroxy-succinimidyl carbamate', '6-Aminoquinolyl-N-hydroxysccinimidyl carbamate', '148757-94-2', 'AQC', '148757-94-2']	285.074956	1.0382699999999998	missing	mcebio	pluskal_mce_1D3_C11_id
LGZYEDZSPHLISU-SCFUHWHPSA-N	LGZYEDZSPHLISU	OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	20125-39-7	['20125-39-7', 'N6-(2-Phenylethyl)adenosine', 'N-(2-Phenylethyl)adenosine', 'N6-2-Phenylethyladenosine', 'CHEMBL1257013', 'n6-phenethyladenosine', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol', 'Adenosine, N-(2-phenylethyl)-', 'Q8R', 'N6-(2-PHENYLETHYL)-ADENOSINE', 'N6-Phenethyladenosine;N6-Phenylethyladenosine', 'SCHEMBL1054862', 'BDBM50368546', 'MFCD00055128', 'CS-6518', 'NCGC00162321-01', 'MS-25979', 'HY-101854', 'G12128', 'n6-Phenylethyladenosine selective a1 ade nosin', 'Z1980896053', 'n6-phenylethyladenosine', 'N6-Phenethyladenosine; N6-Phenylethyladenosine', '20125-39-7', 'N6-(2-Phenylethyl)adenosine', '20125-39-7']	371.159354	-0.7713400000000006	both	mcebio	pluskal_mce_1D3_C11_id
OMWCXCBGEFHCTN-FGYAAKKASA-N	OMWCXCBGEFHCTN	CC1CC(C)CN(S(=O)(=O)c2cc3c(cc2)c(NO)c2ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc2c3N=O)C1	C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cc3c(cc2)c(NO)c2ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc2c3N=O)C1	Tegatrabetan	['Tegatrabetan', '1227637-23-1', 'BC2059', 'Tegavivint', 'Tegavivint [INN]', 'BC-2059', '18AP231HUP', 'CHEMBL3601411', 'N-[3,6-bis[[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl]-10-nitrosoanthracen-9-yl]hydroxylamine', '9,10-Anthracenedione, 2,7-bis(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)-, 9,10-dioxime, rel-', 'Tegatrabetan?', 'TEGAVIVINT [WHO-DD]', 'UNII-18AP231HUP', 'SCHEMBL14947676', 'BDBM50108103', 'NSC785527', 'AKOS032946684', 'NSC-785527', 'BS-14778', 'HY-109103', 'CS-0039507', 'D71173', '2,7-bis(((3R,5S)-3,5-dimethylpiperidin-1-yl)sulfonyl)anthracene-9,10-dione dioxime', 'rel-2,7-Bis(((3R,5S)-3,5-dimethylpiperidin-1-yl)sulfonyl)anthracene-9,10-dione dioxime', 'N-[(9E,10E)-3,6-bis[(3R,5S)-3,5-dimethylpiperidin-1-ylsulfonyl]-10-(hydroxyimino)anthracen-9-ylidene]hydroxylamine', 'A14381', '2,7-Bis[((3R,5S)-3,5-dimethylpiperidine-1-yl)sulfonyl]anthracene-9,10-dione dioxime', 'Tegatrabetan', 'Tegatrabetan', '1227637-23-1']	588.207627	3.6911200000000015	both	mcebio	pluskal_mce_1D3_C11_id
GPRBEKHLDVQUJE-QSWIMTSFSA-N	GPRBEKHLDVQUJE	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	cefotaxime	['cefotaxime', 'Cephotaxime', '63527-52-6', 'Cefotaxima', 'Cefotaximum', 'Omnatax', 'Taxim', 'Cefotaxim Hikma', 'CHEBI:204928', 'UNII-N2GI8B1GK7', '60846-21-1', 'N2GI8B1GK7', 'Claforan', 'Cefotaximum [INN-Latin]', 'EINECS 264-299-1', 'Cefotaxima [INN-Spanish]', 'RU 24662', 'Cefotaxime acid', 'DTXSID6022761', 'Cefotaxime (INN)', '(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CEFOTAXIME [INN]', 'Cefotaximum (INN-Latin)', 'Cefotaxima (INN-Spanish)', 'Cefotaxim', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R,7R)-', '(6R,7R)-3-[(acetyloxy)methyl]-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-3-(ACETOXYMETHYL)-7-(2-(2-AMINOTHIAZOL-4-YL)-2-(METHOXYIMINO)ACETAMIDO)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-', 'Cefotaxime [INN:BAN]', 'Cephotaxim', 'Cefotaxima acid', 'E-cefotaxime', '4kot', '(E)-Cefotaxime', '(6R,7R)-3-(acetoxymethyl)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-Acetoxymethyl-7-(2-(2-amino-thiazol-4-yl)-2-((Z)-methoxyimino)-acetylamino)-8-oxo-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-', 'Cefotaxim Hikma (TN)', 'CEFOTAXIME [MI]', 'CEFOTAXIME [JAN]', 'Prestwick2_000139', 'Prestwick3_000139', 'CEFOTAXIME [VANDF]', 'Claforan (*Sodium salt*)', 'CEFOTAXIME [WHO-DD]', 'CHEMBL1730', 'Lopac0_000278', 'BSPBio_000218', 'BPBio1_000240', 'SCHEMBL3731931', 'HY-A0088A', 'J01DA10', 'DTXCID501476108', 'HMS2090M11', 'AC-217', 'BDBM50482777', 'MFCD00864971', 's4720', 'AKOS015951267', 'DB00493', 'SDCCGSBI-0050266.P002', '(6R,7R)-3-(Acetoxymethyl)-7-(()-2-(2-amino-4-thiazolyl)-2-methoxyiminoglyoxylamino)-8-oco-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-3-[(Acetyl-oxy)methyl]-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-(Acetyloxymethyl)-7-(((2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'AS-12690', 'clo[4.2.0]oct-2-ene-2-carboxylic acid', 'CS-0013515', 'C06885', 'D07647', 'A936301', 'EN300-21702510', 'BRD-K78364995-236-03-5', 'Q27262497', '(6R,7R)-3-(Acetoxymethyl)-7-((2-(2-amino-4-thiazolyl)-2-methoxyiminoglyoxylamino)-8-oco-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy', '(6r,7r)-3-(Acetyloxymethyl)-7-[[(2z)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-Methoxyimino-Ethanoyl]amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]oct-2-Ene-2-Carboxylic Acid', '(6R,7R)-3-[(acetyloxy)methyl]-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-(acetoxymethyl)-7beta-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3,4-didehydrocepham-4-carboxylic acid', '(6R)-3-(Acetoxymethyl)-7alpha-[[(2-amino-4-thiazolyl)[(E)-methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octa-2-ene-2-carboxylic acid', '3-(Acetoxymethyl)-7beta-[(2-amino-4-thiazolyl)(methoxyimino)acetylamino]cepham-3-ene-4-carboxylic acid', 'Cefotaxim; HR-756', 'cefotaxime', 'Cefotaxime', '63527-52-6']	455.05694	-1.057819999999998	positive	mcebio	pluskal_mce_1D3_C12_id
SLRCCWJSBJZJBV-ZQDZILKHSA-N	SLRCCWJSBJZJBV	C1CCN2CC3CC(CN4CCCCC34)C2C1	C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	Sparteine	"['Sparteine', '(-)-Sparteine', 'lupinidine', '90-39-1', 'L-SPARTEINE', '(-)-Lupinidine', 'Genisteine Alkaloid', 'Esparteina', 'Lupinidin', 'Spartein', 'Sparteina', 'Sparteinum', 'Sparteine [INN]', '6beta,7alpha,9alpha,11alpha-Pachycarpine', '6-beta,7-alpha,9-alpha,11-alpha-Pachycarpine', 'DTXSID4023591', 'CHEBI:28827', 'UNII-298897D62S', 'EINECS 201-988-8', 'DTXCID403591', '298897D62S', ""(7S,7aR,14S,14aS)-Tetradecahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""[7S-(7alpha,7aalpha,14alpha,14abeta)]-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, dodecahydro-, (7S-(7alpha,7aalpha,14alpha,14abeta))-"", ""7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, dodecahydro-"", 'Sparteine (-)', ""(7S,7aR,14S,14aS)-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCINE, DODECAHYDRO-, (7S,7AR,14S,14AS)"", ""7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, [7S-(7alpha,7aalpha,14alpha,14abeta)]-"", 'SMR000059203', 'Sparteina [DCIT]', 'Sparteine, (-)-Isomer', 'Sparteinum [INN-Latin]', 'Esparteina [INN-Spanish]', '(-)sparteine', 'CAS-90-39-1', '(-) sparteine', 'NCGC00016346-01', 'sparteine-(-)', ""(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine"", ""(7S-(7alpha,7aalpha,14alpha,14abeta))-dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine"", 'Prestwick_426', '(+)-Spartein', 'SPARTEINE [MI]', 'Prestwick3_000618', 'Sparteine (6CI,8CI)', 'SPARTEINE [WHO-DD]', 'SCHEMBL79043', 'BSPBio_000556', 'MLS000028889', 'MLS002207055', 'BPBio1_000612', 'CHEMBL1908847', 'C01BA04', 'Sparteine, (7S-(7alpha,7aalpha,14alpha,14abeta))-Isomer', 'SLRCCWJSBJZJBV-ZQDZILKHSA-N', 'HMS2096L18', 'AMY25811', 'Tox21_110386', 's9142', 'AKOS016012217', 'Tox21_110386_1', 'CCG-266824', 'CS-W012901', 'DB06727', 'HY-W012185', '(-)-Sparteine, >=98.0% (GC)', 'NCGC00142614-01', 'NCGC00181124-02', ""7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, (7S,7aR,14S,14aS)-"", '1ST168091', 'NS00008083', 'S-6998', 'Q419552', '(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane', 'MFCD00069653', 'Sparteine', '(-)-Sparteine', '90-39-1']"	234.209599	2.3451000000000004	positive	mcebio	pluskal_mce_1D3_C12_id
CIVIWCVVOFNUST-SCFJQAPRSA-N	CIVIWCVVOFNUST	CCCC=CC=CCCCCCCCCCO	CCC/C=C\C=C\CCCCCCCCCO	Bombykol	['Bombykol', '765-17-3', 'Isobombycol', '(10E,12Z)-hexadeca-10,12-dien-1-ol', '10E,12Z-hexadecadien-1-ol', 'hexadeca-10E,12Z-dien-1-ol', 'LZT8R8TVZ7', '10,12-Hexadecadien-1-ol, (Z,E)-', 'Isobombykol', '10,12-Hexadecadien-1-ol,(10E,12Z)-', '1002-94-4', 'HEXADECA-10,12-DIEN-1-OL', '10,12-Hexadecadien-1-ol', 'BRN 1709333', '10,12-HEXADECADIEN-1-OL, (E,Z)-', '(E,Z)-10,12-hexadecadien-1-ol', 'BOMBYCOL', '(10E,12Z)-10,12-hexadecadien-1-ol', 'UNII-LZT8R8TVZ7', '4-01-00-02295 (Beilstein Handbook Reference)', 'SCHEMBL459625', 'CHEBI:41200', 'DTXSID00894769', 'CIVIWCVVOFNUST-SCFJQAPRSA-N', '(10E,12Z)-hexadecandien-1-ol', 'HY-N7145', '(Z,E)-10,12-Hexadecadien-1-ol', 'LMFA05000007', 'AKOS040758336', 'DB02982', 'MS-23393', 'CS-0102529', '10,12-Hexadecadien-1-ol, (10E,12Z)-', 'HEXADECA-10-TRANS,12-CIS-DIEN-1-OL', 'C16873', 'G13047', 'Q425845', '10,12-HEXADECADIEN-1-OL, TRANS-10,CIS-12-', 'Bombykol', 'Bombykol', '765-17-3']	238.229666	5.012000000000006	missing	mcebio	pluskal_mce_1D3_C12_id
YZMPDHTZJJCGEI-BQBZGAKWSA-N	YZMPDHTZJJCGEI	NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O	N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	Ser-His	['Ser-His', '67726-09-4', 'H-Ser-His-OH', 'serylhistidine', 'seryl-histidine', 'L-Histidine, N-L-seryl-', 'L-seryl-L-histidine', 'CHEBI:73651', '(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid', '(S)-2-((S)-2-Amino-3-hydroxypropanamido)-3-(1H-imidazol-4-yl)propanoic acid', 'Serinylhistidine', 'SH dipeptide', 'S-H Dipeptide', 'L-Ser-L-His', 'L-Serinyl-L-Histidine', 'Serine Histidine dipeptide', 'Serine-Histidine dipeptide', 'CHEMBL123541', 'SCHEMBL2132240', 'DTXSID10426797', 'AKOS040733347', 'MS-23423', 'HY-126488', 'CS-0104926', 'G12535', 'Q27143822', '(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanoic acid', 'S-H', 'Ser-His', 'H-Ser-His-OH', '67726-09-4']	242.101505	-2.2135099999999985	both	mcebio	pluskal_mce_1D3_C12_id
UIDGLYUNOUKLBM-GEBJFKNCSA-N	UIDGLYUNOUKLBM	COc1c(O)ccc(-c2c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1	Narcissoside	"['Narcissoside', '604-80-8', 'Narcissin', 'Isorhamnetin 3-rutinoside', 'Narcissin Flavonol', 'Isorhamnetin-3-O-rutinoside', 'Isorhamnetin 3-O-rutinoside', 'Isorhamnetin 3-rhamnoglucoside', 'Isprhamnetin-3-rutinoside', 'UNII-N4AX11L1TF', 'N4AX11L1TF', '3-O-RUTINOSYLISORHAMNETIN', 'C28H32O16', '5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'DTXSID00209157', ""3'-O-METHYLQUERCETIN 3-RUTINOSIDE"", '4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-', '4H-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-', '4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-', 'Isorhamnetin-3-rutinoside', 'ISORHAMNETIN-3-O-RUTINOSIDE (USP-RS)', 'ISORHAMNETIN-3-O-RUTINOSIDE [USP-RS]', '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', 'Isorhamnetin-3-O-beta-D-rutinoside', 'Isorhamnetin3-rutinoside', 'CHEMBL258394', 'SCHEMBL7167500', 'DTXCID20131648', 'CHEBI:145096', 'UIDGLYUNOUKLBM-GEBJFKNCSA-N', 'HY-N0649', 'BDBM50379284', 'MFCD00017734', 's9423', 'AKOS030632878', 'CCG-270266', 'ISORHAMNETIN 3-beta-O-RUTINOSIDE', 'ISORHAMNETIN 3-O-beta-RUTINOSIDE', 'AC-34730', 'AS-75139', '1ST161757', 'ISORHAMNETIN 3-.BETA.-O-RUTINOSIDE', 'ISORHAMNETIN 3-O-.BETA.-RUTINOSIDE', 'CS-0009675', 'ISORHAMENTIN-3-O-.BETA.-D-RUTINOSIDE', 'C16060', 'Q23418564', 'ISORHAMNETIN-3-O-RUTINOSIDE (CONSTITUENT OF GINKGO)', 'ISORHAMNETIN-3-O-RUTINOSIDE (CONSTITUENT OF GINKGO) [DSC]', 'ISORHAMNETIN 3-O-.BETA.-D-(6-O-.ALPHA.-L-RHAMNOSYL)GLUCOSIDE', '4H-1-BENZOPYRAN-4-ONE, 3-996-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-', '4H-1-BENZOPYRAN-4-ONE, 3-996-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-beta-D-GLUCOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-', '5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one', '5,7-Dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy]-1-benzopyran-4-one', '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one', 'Narcissoside', 'Narcissin', '604-80-8']"	624.169035	-3.6046999999999976	both	mcebio	pluskal_mce_1D3_C12_id
HNNSUZPWERIYIL-UHFFFAOYSA-N	HNNSUZPWERIYIL	O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O	O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O	HEMATEIN	['HEMATEIN', '475-25-2', 'Haematein', 'Hematine', '3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-9-one', 'NSC7333', '88Q1SYD10B', 'CHEBI:90116', 'NSC-7333', 'Benz[b]indeno[1,2-d]pyran-9(6H)-one, 6a,7-dihydro-3,4,6a,10-tetrahydroxy-', '6a,7-Dihydro-3,4,6a,10-tetrahydroxybenz(b)indeno(1,2-d)pyran-9(6H)-one', 'Benz(b)indeno(1,2-d)pyran-9(6H)-one, 6a,7-dihydro-3,4,6a,10-tetrahydroxy-', '3,4,6a,10-tetrahydroxy-6a,7-dihydroindeno[2,1-c]chromen-9(6H)-one', 'NSC 7333', 'EINECS 207-492-8', 'BRN 0093039', 'UNII-88Q1SYD10B', 'Haematine', 'AI3-63013', 'CTK8B3911', 'MFCD00036187', 'Spectrum_001226', 'SpecPlus_000484', 'HEMATEIN [MI]', 'Spectrum2_000612', 'Spectrum3_001540', 'Spectrum4_001698', 'Spectrum5_000376', '3,4,6a,10-Tetrahydroxy-6a,7-dihydrobenz(b)indeno(1,2-d)pyran-9(6H)-one', 'US8987474, Hematin', '(+/-)-HEMATEIN', 'BSPBio_002960', 'KBioGR_001996', 'KBioSS_001706', '4-18-00-03343 (Beilstein Handbook Reference)', 'DivK1c_006580', 'SCHEMBL169328', 'SPECTRUM1502253', 'SPBio_000544', 'CHEMBL1360563', 'CHEMBL1730100', 'HEMATEIN, (+/-)-', 'SCHEMBL23043849', 'KBio1_001524', 'KBio2_001706', 'KBio2_004274', 'KBio2_006842', 'KBio3_002460', 'DTXSID40874767', 'HNNSUZPWERIYIL-UHFFFAOYSA-N', 'BDBM152157', 'Hematein, for microscopy (Hist.)', '3,4,10,6a-tetrahydroxy-7,6a-dihydroindeno[2,1-c]chroman-9-one', '4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one', 'CCG-39273', 'STL372875', 'AKOS024282604', 'SDCCGMLS-0066710.P001', 'SMP1_000180', 'NCGC00017347-02', 'NCGC00017347-03', 'NCGC00095664-01', 'NCGC00095664-02', 'MS-24323', 'DB-051457', 'HY-119751', 'CS-0077926', 'NS00042443', 'G12090', 'A827263', 'SR-05000002557', 'Q8214058', 'SR-05000002557-1', 'Benz[b]indeno[1, 6a,7-dihydro-3,4,6a,10-tetrahydroxy-', '2-(4-BOC-PIPERAZINYL)-2-(2,3-DIMETHOXY-PHENYL)ACETICACID', '3,4,6a,10-tetrahydroxy-6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9(6H)-one', 'Hydroxybrasilein', 'FT-0632182', 'FT-0732507', '6a,7-Dihydro-4,6a,9,10-tetrahydroxybenz[b]indeno[1,2-d]pyran-3(6H)-one', 'HEMATEIN', 'Hematein', '475-25-2']	300.063388	0.04306	negative	mcebio	pluskal_mce_1D3_C12_id
YPIHLCLKUNREAT-UHFFFAOYSA-N	YPIHLCLKUNREAT	COc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1	COc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1	VUT-MK142	['VUT-MK142', '1313491-22-3', 'N4-Cyclohexyl-N6-(4-methoxyphenyl)pyrimidine-4,6-diamine', '4-N-cyclohexyl-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine', 'starbld0005299', 'CHEMBL3133877', 'SCHEMBL12487939', 'EX-A7564', 'AKOS028658728', 'MS-24296', 'HY-122610', 'CS-0087481', 'F81723', 'VUT-MK142', 'VUT-MK142', '1313491-22-3']	298.179361	2.369160000000001	positive	mcebio	pluskal_mce_1D3_C12_id
FWMNVWWHGCHHJJ-SKKKGAJSSA-N	FWMNVWWHGCHHJJ	CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1	CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1	Difelikefalin	['Difelikefalin', '1024828-77-0', 'CR845', 'CR-845', 'MR13A9', 'Difelikefalin [INN]', 'FE202845', 'UNII-NA1U919MRO', 'NA1U919MRO', 'FE-202845', 'MR-13A9', 'Difelikefalin (CR845)', 'CR 845', 'SEQ ID NO: 2', '1024828-77-0 (free base)', '4-Piperidinecarboxylic acid, N1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-4-amino-', '4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid', '4-Piperidinecarboxylic acid, 4-amino-1-((2R)-6-amino-2-(((2R)-2-(((2R)-2-(((2R)-2-amino-1-oxo-3-phenylpropyl)amino)-1-oxo-3-phenylpropyl)amino)-4-methyl-1-oxopentyl)amino)-1-oxohexyl)-', '1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-4-aminopiperidine-4-carboxylic acid', '4-AMINO-1-(D-PHENYLALANYL-D-PHENYLALANYL-D-LEUCYL-D-LYSYL)PIPERIDINE-4-CARBOXYLIC ACID', '4-Piperidinecarboylic acid, 4-amino-1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-', 'N-((2R)-1-(((2R)-1-(((2R)-6-Amino-1-(4-amino-4-carboxy-1-piperidinyl)-1-oxo-2-hexanyl)amino)-4-methyl-1-oxo-2-pentanyl)amino)-1-oxo-3-phenyl-2-propanyl)-D-phenylalaninamide', 'DIFELIKEFALIN ACETATE [JAN]', 'difelicefalina', 'difelikefaline', 'difelikefalinum', 'Kapruvia', 'D-Phe-D-Phe-D-Leu-D-Lys-(gamma-(4-N-piperidinyl)amino carboxylic acid)', 'D-Phe-D-Phe-D-Leu-D-Lys-[gamma-(4-N-piperidinyl)amino carboxylic acid]', 'Difelikefalin TFA', 'Difelikefalin (USAN/INN)', 'Difelikefalin [USAN:INN]', 'DIFELIKEFALIN [USAN]', 'DIFELIKEFALIN [WHO-DD]', 'GTPL9044', 'CHEMBL3989915', 'SCHEMBL10316464', 'BDBM235785', 'DTXSID401032896', 'BCP24752', 'EX-A5855', 'AKOS040756421', 'AT30197', 'DB11938', 'BD177570', 'HY-17609', 'MS-31091', 'CR-845; FE-202845', 'CS-0014687', 'NS00072889', 'D11111', 'US9359399, 2', 'EN300-7445060', 'Q21098992', '4-amino-1-[(2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]piperidine-4-carboxylic acid', 'Korsuva', '4-Piperidinecarboxylic acid, N1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-4-amino-;4-Piperidinecarboxylic acid, N1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-4-amino-', 'Difelikefalin', 'Difelikefalin', '1024828-77-0']	679.405732	0.7236800000000077	positive	mcebio	pluskal_mce_1D3_C12_id
CQUAYTJDLQBXCQ-NHYWBVRUSA-N	CQUAYTJDLQBXCQ	CC1(C)C2=CCCC(C)(C)C23CCC1C3	CC1(C)C2=CCCC(C)(C)[C@]23CC[C@H]1C3	Isolongifolene	['Isolongifolene', '(-)-Isolongifolene', '1135-66-6', 'iso-Longifolene', '(+/-)-Isolongifolene', 'Isolongifolene, (-)-', 'Isolongifolene, (+/-)-', 'PX6N25M90H', 'E0LN4V7EY4', 'UNII-PX6N25M90H', '2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-', 'DTXSID1044518', '17015-38-2', '2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (+/-)-', '2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-', '2H-2,4a-Methanonaphthalene,1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-', '2H-2alpha,4aalpha-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (+/-)-', 'UNII-E0LN4V7EY4', 'EINECS 214-494-2', '(1R)-2,2,7,7-Tetramethyltricyclo[6.2.1.01.6]undec-5-ene', '(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene', 'CHEMBL3183415', 'DTXCID9024518', 'CQUAYTJDLQBXCQ-NHYWBVRUSA-N', 'HY-N7363', 'Tox21_302253', 'MFCD00042616', '(2S)-1,3,4,5,6,7-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene', 'NCGC00255851-01', 'CAS-1135-66-6', 'CS-0113874', 'NS00012552', 'J-002993', 'Q63392412', '(-)-Isolongifolene, >=98.0% (sum of enantiomers, GC)', '(1R,8S)-2,2,7,7-TETRAMETHYLTRICYCLO[6.2.1.0(1),?]UNDEC-5-ENE', '2H-2.ALPHA.,4A.ALPHA.-METHANONAPHTHALENE, 1,3,4,5,6,7-HEXAHYDRO-1,1,5,5-TETRAMETHYL-, (+/-)-', '(-)-Isolongifolene(-)-Isolongifolene', 'Isolongifolene', 'Isolongifolene', '1135-66-6']	204.187801	4.559100000000004	missing	mcebio	pluskal_mce_1D3_C12_id
NYOXRYYXRWJDKP-GYKMGIIDSA-N	NYOXRYYXRWJDKP	CC(C)CCCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	4-Cholesten-3-one	['4-Cholesten-3-one', 'cholest-4-en-3-one', '601-57-0', 'Cholestenone', '3-Oxocholest-4-ene', '3-Oxo-4-cholestene', 'delta(sup 4)-Cholestenone', '(+)-4-Cholesten-3-one', '3-Keto-4-cholestene', 'Cholestenone (delta 4)', '.delta.4-Cholesten-3-one', '7T94NHD99C', '4-Cholestenone', 'CHEBI:16175', 'MFCD00003663', '(8alpha,9beta)-Cholest-4-En-3-One', '(8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'EINECS 210-005-1', 'NSC 63000', 'NSC 134926', '(+)-3-Oxo-4-cholestene', 'UNII-7T94NHD99C', 'NSC-63000', 'D4-Cholestenone', 'NSC-134926', 'K2B', '4-cholesten-3-on', '4-cholestene-3-one', '4-Cholesten 3-One', '?4-Cholesten-3-one', 'bmse000519', 'SCHEMBL55896', '.delta.-4-Cholesten-3-one', '.DELTA.4-CHOLESTENONE', 'CHEMBL63243', 'BDBM92505', 'DTXSID90872379', '(+)-4-Cholesten-3-one, 98%', 'LMST01010015', 'AKOS015955628', '(17b)-17-Octylandrost-4-en-3-one', 'AS-56879', 'HY-113365', 'CS-0062301', 'NS00014741', 'C-5800', 'C00599', 'D94645', 'EN300-398595', '(17.BETA.)-17-OCTYLANDROST-4-EN-3-ONE', 'Q27098418', 'Z2375482233', '(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'delta4-Cholesten-3-one', '4-Cholesten-3-one', 'Cholestenone', '601-57-0']	384.339216	7.596900000000009	missing	mcebio	pluskal_mce_1D3_C13_id
PLFPURRZLGMMCI-UHFFFAOYSA-N	PLFPURRZLGMMCI	[O-][s+]1ccc2ncccc21	[O-][s+]1ccc2ncccc21	SCHEMBL89119	['SCHEMBL89119', '1018454-97-1', 'Thienopyridone', 'SCHEMBL89119', 'Thienopyridone', '1018454-97-1']	151.009185	1.53398	missing	mcebio	pluskal_mce_1D3_C13_id
PKYYVDCUXJXUPN-UHFFFAOYSA-N	PKYYVDCUXJXUPN	CCc1ccc(-c2cc(-c3c(O)ccc(C)c3)nc(NC3CC(C)(C)NC(C)(C)C3)c2)o1	CCc1ccc(-c2cc(-c3c(O)ccc(C)c3)nc(NC3CC(C)(C)NC(C)(C)C3)c2)o1	503105-88-2	['503105-88-2', '2-(4-(5-ethylfuran-2-yl)-6-(2,2,6,6-tetramethylpiperidin-4-ylamino)pyridin-2-yl)-4-methylphenol', 'BRITE338733', 'BRITE-338733', '2-[4-(5-ethylfuran-2-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridin-2-yl]-4-methylphenol', '2-(4-(5-Ethylfuran-2-yl)-6-((2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridin-2-yl)-4-methylphenol', 'BRITE 338733', 'BCP21036', 'EX-A3763', 'AKOS032960942', 'MS-27756', 'BRITE338733;BRITE-338733', 'HY-112589', 'CS-0047683', 'S0166', 'G13138', '503105-88-2', 'BRITE-338733', '503105-88-2']	433.272927	4.593640000000003	missing	mcebio	pluskal_mce_1D3_C13_id
VMCDXJFWSYUNPO-UHFFFAOYSA-N	VMCDXJFWSYUNPO	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)O)CC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)O)CC2)n1	Dasatinib Carboxylic Acid	['Dasatinib Carboxylic Acid', '910297-53-9', 'Dasatinib metabolite M6', '4-[6-[[5-[[(2-CHLORO-6-METHYLPHENYL)AMINO]CARBONYL]-THIAZOL-2-YL]AMINO]-2-METHYL-PYRIMIDIN-4-YL]-1-PIPERAZINEACETIC ACID', '2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid', '83FL89EU88', 'BMS-573188', '2-(4-(6-((5-((2-Chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)piperazin-1-yl)acetic acid', '1-Piperazineacetic acid, 4-(6-((5-(((2-chloro-6-methylphenyl)amino)carbonyl)-2-thiazolyl)amino)-2-methyl-4-pyrimidinyl)-', '2-(4-(6-((5-((2-Chloro-6-methyl-phenyl)carbamoyl)thiazol-2-yl)amino)-2-methyl-pyrimidin-4-yl)piperazin-1-yl)acetic acid', 'Dasatinib metabolite M6?', '4-[6-[[5-[[(2-Chloro-6-methylphenyl)amino]carbonyl]-2-thiazolyl]amino]-2-methyl-4-pyrimidinyl]-1-piperazineacetic Acid', 'UNII-83FL89EU88', 'SCHEMBL1704971', 'DTXSID10474430', 'VMCDXJFWSYUNPO-UHFFFAOYSA-N', 'AKOS030255279', 'AC-30419', 'MS-29323', 'DB-267112', 'HY-131669', 'CS-0138369', 'G13955', 'A1-03824', '{4-[6-({5-[(2-CHLORO-6-METHYLPHENYL)CARBAMOYL]-1,3-THIAZOL-2-YL}AMINO)-2-METHYL-4-PYRIMIDINYL]-1-PIPERAZINYL}ACETIC ACID', '2-(4-(6-(5-((2-Chloro-6-methylphenyl)carbamoyl)thiazol-2-ylamino)-2-methylpyrimidin-4-yl)piperazin-1-yl)acetic acid', '2-(4-(6-(5-(2-chloro-6-methylphenylcarbamoyl)thiazol-2-ylamino)-2-methylpyrimidin-4-yl)piperazin-1-yl)acetic acid', 'FT-0665479', 'Dasatinib Carboxylic Acid', 'Dasatinib metabolite M6', '910297-53-9']	501.134986	1.71927	missing	mcebio	pluskal_mce_1D3_C13_id
MLKXDPUZXIRXEP-MFOYZWKCSA-N	MLKXDPUZXIRXEP	CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1	sulindac	['sulindac', 'Clinoril', '38194-50-2', 'Arthrocine', 'Sulindacum', 'Aflodac', 'Artribid', 'Mobilin', 'Sulindaco', 'Sulreuma', 'Sulindac sulfoxide', 'Algocetil', 'Citireuma', 'Clisundac', 'Imbaral', 'Reumofil', 'Sulinol', 'Sudac', '(Z)-2-(5-Fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetic acid', 'cis-Sulindac', 'Sulindacum [INN-Latin]', 'Sulindaco [INN-Spanish]', 'cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid', 'CCRIS 3305', 'CHEBI:9352', '(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid', 'cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid', 'UNII-184SNS8VUH', 'EINECS 253-819-2', '184SNS8VUH', 'MK-231', 'NSC-757344', 'BRN 2951842', '2-[(1Z)-5-fluoro-1-[(4-methanesulfinylphenyl)methylidene]-2-methyl-1H-inden-3-yl]acetic acid', 'DTXSID4023624', 'MK 231', '1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-, (Z)-', 'EINECS 256-402-3', 'CHEMBL15770', 'DTXCID703624', 'Sulindac [USAN:USP:INN:BAN:JAN]', 'NSC 757344', 'NCGC00015970-02', 'Sulindacum (INN-Latin)', 'CAS-38194-50-2', 'Sulindaco (INN-Spanish)', 'SULINDAC (MART.)', 'SULINDAC [MART.]', 'SULINDAC (USP-RS)', 'SULINDAC [USP-RS]', 'cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidenyl)indene-3-acetic acid', '(Z)-(1)-5-Fluoro-2-methyl-1-((4-(methylsulphinyl)phenyl)methylene)-1H-indene-3-acetic acid', 'Reumyl', 'SULINDAC (EP MONOGRAPH)', 'SULINDAC [EP MONOGRAPH]', 'SULINDAC (USP MONOGRAPH)', 'SULINDAC [USP MONOGRAPH]', 'Sulindac (USAN:USP:INN:BAN:JAN)', '(S,Z)-2-(5-Fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetic acid', '1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-, (1Z)-', 'Clinoril (TN)', '1H-INDENE-3-ACETIC ACID, 5-FLUORO-2-METHYL-1-((4-(METHYLSULFINYL)PHENYL)METHYLENE)-, (1Z)-', '{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid', 'SR-01000075237', '32004-68-5', 'Moblilin', '(Z)-2-[5-Fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl]acetic Acid', 'EINECS 250-893-8', 'Sulindac 100 microg/mL in Acetonitrile', 'Tocris-1707', 'SULINDAC [INCI]', 'SULINDAC [USAN]', 'SULINDAC [INN]', 'SULINDAC [JAN]', 'SULINDAC [MI]', 'SULINDAC [VANDF]', 'Prestwick3_000073', 'Spectrum5_001024', 'Lopac-S-8139', 'SULINDAC [WHO-DD]', 'S 8139', 'Sulindac, >=98.0%', 'SCHEMBL4202', 'SCHEMBL4203', '2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid', '5-Fluoro-2-methyl-1-((4-(methylsulphinyl)phenyl)methylene)-1H-indene-3-acetic acid', 'Lopac0_001070', 'BSPBio_000285', 'BSPBio_002890', 'MLS001056554', 'SPECTRUM1500556', 'Sulindac (JP17/USP/INN)', 'SULINDAC [ORANGE BOOK]', 'BPBio1_000315', 'GTPL5425', 'CHEBI:93811', 'HMS501O03', 'M01AB02', '((1Z)-5-fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetic acid', '(Z)-5-fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid', '2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylene]inden-1-yl]acetic acid', 'cMAP_000021', 'HMS1921C11', 'HMS2092K15', 'HMS2095O07', 'HMS2231N24', 'HMS3259K06', 'HMS3263E22', 'HMS3414N11', 'HMS3649P19', 'HMS3678N09', 'HMS3712O07', 'HMS3884K18', 'Pharmakon1600-01500556', 'HY-B0008', 'Tox21_110270', 'Tox21_301418', 'Tox21_501070', 'BDBM50012899', 'BDBM50103504', 'CCG-39264', 'NSC757344', 's2007', 'AKOS015895412', 'Tox21_110270_1', 'CS-0569', 'DB00605', 'KS-5153', 'LP01070', 'NC00540', 'SDCCGSBI-0051040.P005', '(Z)-2-(5-Fluoro-2-methyl-1-(4-(methylsulfinyl)-benzylidene)-1H-inden-3-yl)acetic acid', '(Z)-5-Fluoro-2-methyl-1-[[4-(methyl-sulfinyl)phenyl]methylene]-1H-indene-3-acetic acid', '1H-Indene-3-aceticacid, 5-fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-, (1Z)-', 'IDI1_000601', 'NCGC00015970-01', 'NCGC00015970-03', 'NCGC00015970-04', 'NCGC00015970-05', 'NCGC00015970-06', 'NCGC00015970-07', 'NCGC00015970-08', 'NCGC00015970-11', 'NCGC00025268-01', 'NCGC00025268-02', 'NCGC00025268-03', 'NCGC00094349-01', 'NCGC00094349-02', 'NCGC00255143-01', 'NCGC00261755-01', 'NCGC00381714-10', 'BP-30208', 'BS166205', 'LS-14757', 'SMR000326718', 'SBI-0051040.P004', 'Sulindac, meets USP testing specifications', 'AB00513800', 'EU-0101070', 'NS00006901', 'SW219748-1', 'U0099', 'C01531', 'D00120', 'AB00052105-07', 'AB00052105_08', 'AB00052105_09', 'EN300-7363233', 'Q963093', 'J-008554', 'J-012337', 'SR-01000075237-2', 'SR-01000075237-3', 'SR-01000075237-5', 'SR-01000075237-7', 'BRD-A13946108-001-04-9', 'BRD-A13946108-001-08-0', 'SR-01000075237-13', 'Sulindac, European Pharmacopoeia (EP) Reference Standard', 'Sulindac, United States Pharmacopeia (USP) Reference Standard', 'cis-5-fluoro-2-methyl-1-(p-(methylsulfinyl)benzylidene)indene-3-acetic acid', '(1Z)-(5-Fluoro-2-methyl-1-(4-((RS)-methylsulfinyl)benzylidene)-lH-inden-3-yl)acetic acid', '(Z)-5-Fluoro-2-methyl-1-[(p-methylsulfinyl)benzylidene]-1H-indene-3-acetic Acid', '(Z)-5-fluoro-2-methyl-1-[[4-(methylsulfinyl)-phenyl]methylene]-1H-indene-3-acetic acid', '{(1z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1h-indene-3-yl}acetic acid', 'Sulindac|(1Z)-5-Fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-1H-indene-3-acetic acid', 'MFCD00599589', '149116-77-8', 'sulindac', 'Sulindac', '38194-50-2']	356.088244	4.093360000000002	positive	mcebio	pluskal_mce_1D3_C13_id
LZDBKQCASZCNSH-UHFFFAOYSA-N	LZDBKQCASZCNSH	C#CCOCc1ccc(COc2c3[nH]cnc3nc(N)n2)cc1	C#CCOCc1ccc(COc2c3[nH]cnc3nc(N)n2)cc1	PYBG	['PYBG', '680622-71-3', '9H-Purin-2-amine, 6-[[4-[(2-propyn-1-yloxy)methyl]phenyl]methoxy]-', 'SCHEMBL13160271', 'DTXSID601172488', 'AKOS040758287', 'AT25521', 'HY-23926', 'MS-24493', 'CS-0135244', '6-[[4-(prop-2-ynoxymethyl)phenyl]methoxy]-7H-purin-2-amine', '6-[[4-[(2-Propyn-1-yloxy)methyl]phenyl]methoxy]-9H-purin-2-amine', 'PYBG', 'PYBG', '680622-71-3']	309.122575	0.2830399999999998	missing	mcebio	pluskal_mce_1D3_C13_id
XYNPYHXGMWJBLV-VXPJTDKGSA-N	XYNPYHXGMWJBLV	CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C	C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Tomatidine	"['Tomatidine', '77-59-8', 'Tomatidin', '5alpha-Tomatidan-3beta-ol', '(3beta,5alpha,22beta,25S)-Spirosolan-3-ol', 'CHEBI:9629', '(22S,25S)-5alpha-spirosolan-3beta-ol', '2B73S48786', 'SMR001233234', 'EINECS 201-040-3', 'NSC 27592', 'NSC 226903', '5.alpha.-Tomatidan-3.beta.-ol', 'SR-05000002324', 'NSC-27592', '(3beta,5alpha,25S)-spirosolan-3-ol', 'NSC-226903', 'UNII-2B73S48786', 'Prestwick_473', 'TOMATIDINE [MI]', 'Prestwick3_000573', 'Spirosolan-3-ol, (3beta,5alpha,22beta,25S)-', 'BSPBio_000386', 'MLS002153880', 'MLS002222215', 'SCHEMBL335093', 'BPBio1_000426', 'CHEMBL2165711', 'DTXSID0037102', 'XYNPYHXGMWJBLV-VXPJTDKGSA-N', 'HMS2096D08', 'HY-N2149', 'MFCD00075644', 'AKOS040760056', 'CCG-208279', 'CS-5821', 'SMP1_000126', 'NCGC00179576-01', 'AC-34219', 'NS00018364', 'SR-05000002324-3', 'Q27108452', '6192-62-7', 'Tomatidine (hydrochloride)', 'Tomatidine hydrochloride', 'Tomatidine HCl', 'Tomatidin hydrochloride', 'Tomatidine hydrochloride [MI]', 'ENY5VJU5UB', 'DTXSID9045978', 'UNII-ENY5VJU5UB', 'NSC-735985', 'NCGC00095403-01', 'SCHEMBL2979618', 'CHEMBL2357454', 'DTXCID7025978', 'HY-N2149A', 'Tomatidine Hydrochloride, >85%', 'Tox21_111506', 'MFCD11521518', 's9430', 'Spirosolan-3-ol, hydrochloride (1:1), (3beta,5alpha,22beta,25S)-', 'AKOS037514959', 'CCG-269252', 'NSC 735985', 'CAS-6192-62-7', 'CS-0019542', 'Spirpsolan-3-Ol-(3B,5A,22B,25C) HCl', 'A868597', 'SR-05000002324-2', 'Q27277266', 'SPIROSOLAN-3-OL, HYDROCHLORIDE (1:1), (3.BETA.,5.ALPHA.,22.BETA.,25S)-', ""(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol;hydrochloride"", ""(2aS,4S,5'S,6aS,6bS,8aS,8bR,9S,10S,11aS,12aS,12bR)-5',6a,8a,9-tetramethyloctadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-4-ol hydrochloride"", 'Tomatidine', 'Tomatidine (hydrochloride)', '6192-62-7']"	415.34503	5.366800000000006	positive	mcebio	pluskal_mce_1D3_C13_id
BMGQWWVMWDBQGC-IIFHNQTCSA-N	BMGQWWVMWDBQGC	COC1C(N(C)C(=O)c2ccccc2)CC2OC1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31	CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31	Midostaurin	"['Midostaurin', 'PKC412', '120685-11-2', 'Cgp 41251', 'PKC-412', ""4'-N-Benzoylstaurosporine"", 'Benzoylstaurosporine', 'RYDAPT', 'CGP-41251', 'PKC 412', 'UNII-ID912S5VON', 'ID912S5VON', 'NVP-PKC412', 'N-Benzoylstaurosporine', 'CHEBI:63452', 'NSC-656576', 'CHEMBL608533', 'CGP 41231', 'NSC 656576', ""N-((9S,10R,11R,13R)-10-methoxy-9-methyl-1-oxo-2,3,10,11,12,13-hexahydro-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methylbenzamide"", ""4'-N-benzoyl staurosporine"", 'MIDOSTAURIN (MART.)', 'MIDOSTAURIN [MART.]', 'Benzamide, N-(2,3,9,10,11,12-hexahydro-9-methoxy-8-methyl-1-oxo-8,12-epoxy-1H,8H-2,7b,12a-triazadibenzo(a,g)cyclonona(cde)trinden-10-yl)-N-methyl-, (8alpha,9beta,10beta,12alpha)-', 'N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide', 'CGP41251', 'N-benzoyl-staurosporine', ""Benzamide, N-((9S,10R,11R,13R)-2,3,9,10,11,12-hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methyl-"", 'N-((5S,6R,7R,9R)-6-Methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-17-oxa-4b,9a,15-triaza-5,9-methanodibenzo[b,h]cyclonona[jkl]cyclopenta[e]-as-indacen-7-yl)-N-methylbenzamide', 'Midostaurin [INN]', 'Cgp 41 251', 'Midostaurin [USAN:INN]', 'midostaurina', 'midostaurine', 'midostaurinum', 'PKC412;CGP 41251', 'N-((5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo(b,h)cyclonona(1,2,3,4-jkl)cyclopenta(e)-as-indacen-7-yl)-N-methylbenzamide', 'Rydapt (TN)', 'Midostaurin(PKC412)', 'MIDOSTAURIN [MI]', 'Staurosporine, N-Benzoyl', 'MIDOSTAURIN [JAN]', 'MIDOSTAURIN [USAN]', 'MIDOSTAURIN [WHO-DD]', 'Midostaurin (JAN/USAN/INN)', 'GTPL5702', 'SCHEMBL8295379', 'L01XE39', 'MIDOSTAURIN [ORANGE BOOK]', 'HMS3229K17', 'EX-A1741', 'BDBM50326053', 'MFCD00871372', 'NSC800791', 's8064', 'AKOS024457372', 'CCG-101288', 'CS-3331', 'DB06595', 'NSC-800791', 'NCGC00241102-01', 'NCGC00241102-02', 'NCGC00241102-05', 'NCGC00484987-03', 'AC-31929', 'HY-10230', 'NS00073185', 'PA-9829523', 'C71714', 'D05029', 'J-004379', 'Q6842945', 'BRD-K13646352-001-01-2', ""[9S-(9?,10?,11?,13?)]-N-(2,3,10,11,12,13-Hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-11-yl)-N-methylbenzamide"", ""N-((9S,10R,11R,13R)-2,3,10,11,12,13-Hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methylbenzamide"", 'N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),20(27),21,23,25-nonaen-4-yl]-N-methylbenzamide', 'N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-4-yl]-N-methyl-benzamide', 'N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide', '4-N-benzoylstaurosporine', 'CGP-41521', 'PKC412; CGP 41251', 'Midostaurin', 'Midostaurin', '120685-11-2']"	570.226705	4.028990000000003	both	mcebio	pluskal_mce_1D3_C13_id
VGGGPCQERPFHOB-RDBSUJKOSA-N	VGGGPCQERPFHOB	CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	Bestatin	['Bestatin', 'Ubenimex', '58970-76-6', '(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid', 'NK-421', '(-)-bestatin', 'Ubenimex (Bestatin)', 'N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine', 'MFCD00083262', 'N-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucine', '(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid', 'CHEMBL29292', 'Bestatin;Ubenimex', '58970-76-6 (free base)', 'I0J33N5627', 'NSC-265489', '((2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-', '2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID', 'Ubenimexum [Latin]', '([2S,3R]-3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'Ubenimexum', 'Ubenimex [INN:JAN]', 'SMR000059165', '(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid', 'EINECS 261-529-2', 'NK 421', 'NSC 265489', 'BRN 4704312', 'Ubestatin', 'Ubenimex, solid', 'L-LEUCINE, N-((2S,3R)-3-AMINO-2-HYDROXY-1-OXO-4-PHENYLBUTYL)-', 'UNII-I0J33N5627', '1txr', 'Ubenimex- Bio-X', 'Ubenimex(Bestatin)', 'Ubenimex, Bestatin', 'Ubenimex,(S)', '3-(R)-Amino-2-(S)-hydroxy-4-phenylbutanoyl-(S)-leucine', 'UBENIMEX [INN]', 'UBENIMEX [JAN]', 'UBENIMEX [MI]', 'UBENIMEX [MART.]', 'UBENIMEX [WHO-DD]', 'SCHEMBL7944', '(3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'Lopac0_000214', 'BSPBio_001553', 'KBioGR_000273', 'KBioSS_000273', 'MLS000028649', 'MLS001424177', 'MLS006010137', 'BCBcMAP01_000178', 'BDBM23971', 'KBio2_000273', 'KBio2_002841', 'KBio2_005409', 'KBio3_000545', 'KBio3_000546', 'Bio2_000273', 'Bio2_000753', 'HMS1361N15', 'HMS1791N15', 'HMS1989N15', 'HMS2052A03', 'HMS2232H13', 'HMS3268O06', 'HMS3402N15', 'HMS3412N16', 'HMS3676N16', 'HMS3715B20', '(-)-N-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl)-L-leucine', '(S-(R*,S*))-N-(3-Amino-2-hydroxy-4-phenylbutyroyl)-L-leucine', 'EX-A1292', 'HY-B0134', 'BDBM50367209', 'NSC779839', 's1591', 'AKOS016339610', 'L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, (S-(R*,S*))-', 'CCG-101071', 'CS-1910', 'DB03424', 'KS-5207', 'NC00321', 'NSC-779839', 'SDCCGSBI-0050202.P003', 'IDI1_034023', 'SMP1_000030', 'NCGC00025323-01', 'NCGC00025323-02', 'NCGC00025323-03', 'NCGC00025323-04', 'NCGC00025323-05', 'NCGC00025323-06', 'NCGC00025323-08', 'NCGC00025323-14', 'BU164499', 'BCP0726000308', 'NS00011810', 'U0111', 'AB00698345_05', 'EN300-7388593', 'A832093', 'SR-01000075724-3', 'W-105351', '[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoyl]-Leu', 'BRD-K59574735-001-02-7', 'BRD-K59574735-001-05-0', 'Q10909912', 'Z2242062173', 'N-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine', 'N-((2S,3R)-3-AMINO-2-HYDROXY-4-PHENYLBUTANOYL)-LEUCINE', 'N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine, 97%', '(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid', '(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoicacid', '65391-42-6', 'Bestatin (hydrochloride)', 'Bestatin hydrochloride', 'Ubenimex hydrochloride', 'Ubenimex HCl', 'BESTATIN HCL', 'N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine hydrochloride', '(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid hydrochloride', '65391-42-6 (HCl)', '((2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl)-L-leucine hydrochloride', '(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;hydrochloride', 'SR-01000075724', 'NCGC00093685-01', 'MFCD00058004', 'Bestatin monohydrochloride', 'Bestatin hydrochloride- Bio-X', 'CHEMBL538595', 'SCHEMBL3880484', 'HY-B0134A', 'CHEBI:180575', 'Tox21_500214', 'AKOS030526173', 'CCG-207863', 'CS-1911', 'LP00214', 'Bestatin hydrochloride, >=98% (HPLC)', 'NCGC00260899-01', 'AS-57675', 'BB164242', 'B4000', 'EU-0100214', 'B 8385', 'B-2270', 'H11007', 'M01391', 'A914271', 'SR-01000075724-1', 'SR-01000075724-2', 'SR-01000075724-6', 'Bestatin, [(2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoyl]-L-leucine hydrochloride', 'L-LEUCINE, N-((2S,3R)-3-AMINO-2-HYDROXY-1-OXO-4-PHENYLBUTYL)-, MONOHYDROCHLORIDE', '(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid hydrochloride', 'L-LEUCINE, N-((2S,3R)-3-AMINO-2-HYDROXY-1-OXO-4-PHENYLBUTYL)-, HYDROCHLORIDE (1:1)', 'Bestatin', 'Bestatin (hydrochloride)', '65391-42-6']	308.173607	0.4780900000000005	both	mcebio	pluskal_mce_1D3_C13_id
KENKPOUHXLJLEY-QANKJYHBSA-N	KENKPOUHXLJLEY	CC(C)(C)C(NC(=O)c1cc(Cl)c(N)cc1)C(=O)N1CCCC1C(=O)NC(C#N)CC(=O)O	CC(C)(C)[C@H](NC(=O)c1cc(Cl)c(N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)O	ML132	['ML132', '1230628-71-3', 'ML-132', '(3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid', 'SMR001600516', 'MLS002729011', 'MLS003178557', 'CHEMBL1552969', 'SCHEMBL10056731', 'CHEBI:92846', 'EX-A8654', 'AKOS040742156', 'NCGC00183434-01', 'NCGC00183434-02', 'NCGC00183434-06', 'HY-12412', 'MS-28866', 'CS-0011264', 'G14448', 'Q27164601', '(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoic acid', '(3S)-3-{[(2S)-1-[(2S)-2-[(4-amino-3-chlorophenyl)formamido]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]formamido}-3-cyanopropanoic acid', 'NCGC 00185682', 'ML132', 'ML132', '1230628-71-3']	477.177897	1.1054600000000008	negative	mcebio	pluskal_mce_1D3_C13_id
UHDGCWIWMRVCDJ-XVFCMESISA-N	UHDGCWIWMRVCDJ	Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	cytidine	"['cytidine', '65-46-3', 'Cytosine riboside', '1-beta-D-Ribofuranosylcytosine', '4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone', '1beta-Ribofuranosylcytosine', 'Cytidin', 'beta-D-Ribofuranoside, cytosine-1', '1-beta-Ribofuranosylcytosine', '1beta-D-Ribofuranosylcytosine', '4-Amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone', 'Zytidin', 'Cytosine, 1-beta-D-ribofuranosyl-', ""1beta-2'-Ribofuranosylcytosine, d-"", 'Cyd', 'NSC 20258', 'cytosine-1beta-D-Ribofuranoside', 'CHEBI:17562', '2(1H)-Pyrimidinone, 4-amino-1-beta-D-ribofuranosyl-', 'MFCD00006545', '2(1H)-Pyrimidinone, 4-amino-1beta-D-ribofuranosyl-', '5CSZ8459RP', '4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one', 'NSC-20258', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', '4-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'C9H13N3O5', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', 'Cytidine; Cytarabine Impurity E', 'CTN', 'SMR000058243', '1.beta.-Ribofuranosylcytosine', 'EINECS 200-610-9', '1.beta.-D-Ribofuranosylcytosine', 'UNII-5CSZ8459RP', 'beta-cytidine', '.beta.-D-Ribofuranoside, cytosine-1', '3h-cytidine', 'Cytosine, 1-.beta.-D-ribofuranosyl-', 'Posilent (TN)', 'beta.-D-Ribo-C', 'Cytidine, 99%', 'CYTIDINE [INCI]', '1-b-D-ribosyl-Cytosine', 'CYTIDINE [MI]', 'Cytosine beta-D-riboside', 'Cytosine-beta-D-riboside', 'CP-C', '4-Amino-1.beta.-D-ribofuranosyl-2(1H)-pyrimidinone', 'CYTIDINE [MART.]', 'bmse000190', 'bmse000969', 'bmse001020', 'CYTIDINE [WHO-DD]', 'Epitope ID:141494', '2(1H)-Pyrimidinone, 4-amino-1-.beta.-D-ribofuranosyl-', 'SCHEMBL7179', '1-b-D-Ribofuranosylcytosine', 'cytosine-1b-D-Ribofuranoside', 'beta-D-ribofuranosyl-cytidine', 'MLS000049947', 'MLS002207040', '1-beta-D-ribosyl- (6CI)', '1-beta-delta-ribosyl-Cytosine', 'CHEMBL95606', 'GTPL4728', '1-beta-D-ribofuranosyl-Cytosine', 'cytosine-1b-delta-Ribofuranoside', 'SCHEMBL24781031', '1beta-delta-Ribofuranosylcytosine', 'Cytosine-1-beta-D-ribofuranoside', 'DTXSID60891552', '1-beta-delta-Ribofuranosylcytosine', 'Cytidine, >=99.0% (HPLC)', 'cytosine-1beta-delta-Ribofuranoside', '1-beta-delta-ribofuranosyl-Cytosine', 'HY-B0158', 'MMV638723', 's2053', 'AKOS015888568', 'AM83932', 'CCG-266896', 'CS-1989', 'DB02097', 'SRI-2352_17', 'NCGC00093356-08', 'NCGC00142483-01', 'NCGC00142483-09', 'AS-12696', 'BP-58628', 'DB-029614', 'NS00069068', 'C-9850', 'C00475', 'D07769', 'EN300-184125', '1-(beta-D-ribofuranosyl)-4-aminopyrimidin-2-one', '4-Amino-1-b-D-ribofuranosyl-2(1H)-pyrimidinone', 'Cytosine -D-riboside;Cytosine-1--D-ribofuranoside', 'Q422538', 'J-700167', 'BRD-K71847383-001-12-5', '4-Amino-1-.beta.-D-ribofuranosyl-2-(1H)-pyrimidinone', '4-Amino-1-beta-delta-ribofuranosyl-2(1H)-pyrimidinone', 'F0348-2240', 'Z1879263740', '1-(b-D-Ribofuranosyl)-2-oxo-4-amino-1,2-dihydro-1,3-diazine', '6D2DC474-DD76-4081-8B34-10605C218F49', '1-(b-delta-Ribofuranosyl)-2-oxo-4-amino-1,2-dihydro-1,3-diazine', '1-(beta-D-Ribofuranosyl)-2-oxo-4-amino-1,2-dihydro-1,3-diazine', 'Cytidine, BioReagent, suitable for cell culture, powder, >=99%', 'Cytosine b-D-riboside', 'Cytosine-1-b-D-ribofuranoside', '1-Beta-d-ribofuranoside cytosine', 'Cytosine β-D-riboside; Cytosine-1-β-D-ribofuranoside', 'cytidine', 'Cytidine', '65-46-3']"	243.085521	-2.0437199999999995	positive	mcebio	pluskal_mce_1D3_C14_id
GYQWKTIZRYVFEM-UHFFFAOYSA-N	GYQWKTIZRYVFEM	O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1	O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1	IGS-1.76	['IGS-1.76', '313480-47-6', 'N-(1,3-Benzothiazol-2-yl)-3,3-diphenylpropanamide', 'CHEMBL3235533', 'N-(benzo[d]thiazol-2-yl)-3,3-diphenylpropanamide', 'CBMicro_049184', 'Oprea1_801705', 'SCHEMBL17287798', 'GYQWKTIZRYVFEM-UHFFFAOYSA-N', 'EX-A7539', 'BDBM50008396', 'STK098201', 'AKOS003278689', 'MS-25642', 'BIM-0049211.P001', 'HY-122579', 'CS-0087201', 'G12964', 'AG-690/12246103', 'Propanamide, N-(2-benzothiazolyl)-3,3-diphenyl-', 'SR-01000426198', 'SR-01000426198-1', 'F0537-1335', 'N-(1,3-Benzothiazol-2-yl)-3,3-diphenylpropanamide #', 'BNQ', 'N~1~-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide', 'IGS-1.76', 'IGS-1.76', '313480-47-6']	358.113984	4.5385500000000025	both	mcebio	pluskal_mce_1D3_C14_id
PPDNGMUGVMESGE-JTQLQIEISA-N	PPDNGMUGVMESGE	C#Cc1ccc(CC(N)C(=O)O)cc1	C#Cc1ccc(C[C@H](N)C(=O)O)cc1	278605-15-5	['278605-15-5', 'p-ethynylphenylalanine', '4-Ethynyl-L-phenylalanine', 'L-Phenylalanine, 4-ethynyl-', '(2S)-2-amino-3-(4-ethynylphenyl)propanoic acid', '(S)-2-Amino-3-(4-ethynylphenyl)propanoic acid', 'SCHEMBL93953', 'DTXSID70649147', 'AKOS028113007', 'HY-23460', 'MS-23023', 'CS-0100675', '(S)-2-Amino-3-(4-ethynylphenyl)propanoicacid', 'G60962', 'EN300-2677165', 'Q27455671', '4-ethynylphenylalanine', '278605-15-5', 'p-Ethynylphenylalanine', '278605-15-5']	189.078979	0.5128799999999996	positive	mcebio	pluskal_mce_1D3_C14_id
GSZMUPHKOPBPPS-GQCTYLIASA-N	GSZMUPHKOPBPPS	CN(C)c1ncc(C=Cc2nc3c(cc(OCCF)cc3)o2)s1	CN(C)c1ncc(/C=C/c2nc3c(cc(OCCF)cc3)o2)s1	BF 227	['BF 227', '845647-80-5', 'BF227', '5-[(E)-2-[6-(2-Fluoroethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine', 'SCHEMBL1453896', 'AKOS040732589', 'HY-105252A', 'MS-25025', 'CS-0025505', 'G16432', '2-[2-(2-dimethylaminothiazol-5-yl-)ethenyl]-6-[2-fluoroethoxy]benzoxazole', 'BF-227', 'BF 227', 'BF 227', '845647-80-5']	333.094726	2.4881400000000005	positive	mcebio	pluskal_mce_1D3_C14_id
AXTGDCSMTYGJND-UHFFFAOYSA-N	AXTGDCSMTYGJND	CCCCCCCCCCCCN1CCCCCC1=O	CCCCCCCCCCCCN1CCCCCC1=O	Laurocapram	['Laurocapram', '59227-89-3', 'N-Dodecylcaprolactam', '1-dodecylazepan-2-one', 'Azone', '1-Dodecylazacycloheptan-2-one', '2H-Azepin-2-one, 1-dodecylhexahydro-', '1-Dodecylhexahydro-2H-azepin-2-one', '1-n-Dodecylazacycloheptan-2-One', 'N-0252', '1F3X9DRV9X', 'N-dodecyl-.epsilon.-caprolactam', 'DTXSID0042086', 'Tranzone', 'N-Lauryl caprolactam', 'Laurocapramum [Latin]', 'Caswell No. 064A', 'Laurocapramum', 'Laurocapram [USAN:INN]', 'USAF ND-72', '1-dodecyl-2-azepanone', 'EINECS 261-668-9', 'UNII-1F3X9DRV9X', 'BRN 0167211', 'TraZone', 'C18H35NO', 'HSDB 7660', 'Laurocapram,(S)', 'N 0252', 'N-n-dodecylcaprolactam', 'LAUROCAPRAM [MI]', 'LAUROCAPRAM [INN]', 'Laurocapram (USAN/INN)', 'LAUROCAPRAM [HSDB]', 'LAUROCAPRAM [INCI]', 'LAUROCAPRAM [USAN]', '2H-AZEPIN-2-ONE, HEXAHYDRO-N-LAURYL-', 'Laurocapram (water soluble)', 'LAUROCAPRAM [MART.]', 'SCHEMBL23347', 'N-Dodecyl-epsilon-caprolactam', '4-21-00-03206 (Beilstein Handbook Reference)', 'CHEMBL76591', '1-dodecylazacycloheptane-2-one', 'DTXCID8022086', '1-Dodecyl-2-azepanone, AldrichCPR', 'BCP10858', 'Tox21_301757', 'MFCD00190580', 's4841', 'STL320722', 'AKOS015843226', 'CCG-267257', 'CS-W010042', 'HY-W009326', 'KS-5054', 'NCGC00255788-01', 'AC-11681', 'CAS-59227-89-3', 'DB-053343', 'L0317', 'NS00034112', 'D04678', 'A832216', 'SR-01000944876', 'Q-201282', 'SR-01000944876-1', 'Q27252353', 'Azon; Azone; 1-Dodecylazacycloheptan-2-one; N-Dodecylcaprolactam; 1-Dodecylhexahydro-2H-azepin-2-one', 'laurocapram; azon; azone; 1-dodecylazacycloheptan-2-one; n-dodecylcaprolactam; 1-dodecylhexahydro-2h-azepin-2-one', 'FT-0627723', 'Laurocapram', 'Laurocapram', '59227-89-3']	281.271865	5.309900000000005	positive	mcebio	pluskal_mce_1D3_C14_id
KBZALDXXIMXRBJ-UHFFFAOYSA-N	KBZALDXXIMXRBJ	C[n+]1c2ccccc2nc2ccccc21	C[n+]1c2ccccc2nc2ccccc21	5-methylphenazin-5-ium	['5-methylphenazin-5-ium', 'Phenazine (methosulfate)', '5-methylphenazine', '5-methylphenazinium', 'SCHEMBL232685', 'DTXSID90861849', 'AKOS015997039', '299-11-6', 'Phenazine (methylsulfate)', 'Phenazine methosulfate', '5-methylphenazin-5-ium methyl sulfate', '5-Methylphenazinium methyl sulfate', 'N-Methylphenazonium methosulfate', 'Phenazine methosulphate', 'Methylphenazonium methosulfate', '5-Methylphenazine methylsulfate', 'N-Methylphenazinium methosulfate', 'N-Methylphenazonium methosulphate', 'Phenazinium, 5-methyl-, methyl sulfate', '5-Methyl phenazine, methyl sulfate salt', 'N-Methylphenazinium methyl sulfate', '5-N-Methylphenazonium methosulfate', '5-Methylphenazinium methyl sulphate', 'N-Methylphenazonium methyl sulfate', '5-methylphenazin-5-ium;methyl sulfate', 'J3GYQ3401Y', 'NSC-34661', 'Phenazine Methyl Sulfate', 'PMS (pharmaceutical)', 'PMS (VAN)', '5-methylphenazin-5-ium; methyl sulfate', 'CCRIS 5618', 'phenazine methylsulfate', 'EINECS 206-072-1', 'NSC 34661', 'UNII-J3GYQ3401Y', 'AI3-61076', 'phenazin methosulfate', 'MFCD00011923', '5-Methylphenazinium methyl sulfate (1:1)', 'Phenazinium, methyl sulfate', 'SCHEMBL94397', 'CHEBI:8055', 'DTXSID1059783', '5-methyl phenazinium methosulfate', 'AMY27098', 'NSC34661', 'N-Methylphenazonium methosulfate(PMS)', 'AKOS005146546', 'Phenazine methosulfate, >=90% (UV)', 'CCG-267536', 'CS-W004520', 'DS-8261', 'HY-W004520', 'FT-0654557', 'N-METHYLPHENAZONIUM METHOSULFATE [MI]', 'P0083', 'P1872', 'C00200', 'D82042', 'Phenazinium, 5-methyl-, methyl sulfate (1:1)', 'A820104', 'W-106967', 'Q27107674', 'N-Methylphenazonium methosulfate;5-Methylphenazinium methyl sulfate', '5-Methylphenazinium (methylsulfate)', '5-methylphenazin-5-ium', 'Phenazine (methylsulfate)', '299-11-6']	195.091675	1.35566	missing	mcebio	pluskal_mce_1D3_C14_id
ZZLQPWXVZCPUGC-UHFFFAOYSA-N	ZZLQPWXVZCPUGC	CC1CCc2c(Br)c(F)c(Br)cc2N1C=O	CC1CCc2c(Br)c(F)c(Br)cc2N1C=O	CE3F4	['CE3F4', '143703-25-7', '6-Fluoro-5,7-dibromo-2-methyl-1-formyl-1,2,3,4-tetrahydroquinoline', '5,7-Dibromo-6-fluoro-2-methyl-3,4-dihydroquinoline-1(2H)-carbaldehyde', '5,7-dibromo-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbaldehyde', 'CE3F4?', 'CHEMBL4159565', 'SCHEMBL17070839', 'GTPL10624', 'BCP26262', 'EX-A4830', 'AKOS025142022', 'NCGC00387194-02', 'AC-36626', 'AS-16940', 'CID 21781066', 'HY-108539', 'CS-0029107', 'F90309', 'CE-3-F-4; CE 3 F 4; CE-3F4; CE 3F4', '5,7-dibromo-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline-1-carbaldehyde', '5,7-Dibromo-6-fluoro-3,4-dihydro-2-methyl-1(2H)-quinolinecarboxaldehyde', 'CE3F4', 'CE3F4', '143703-25-7']	348.911316	3.212880000000002	missing	mcebio	pluskal_mce_1D3_C14_id
QIUASFSNWYMDFS-NILGECQDSA-N	QIUASFSNWYMDFS	C=CCN(C=C1C(=O)OC(COC)C2(C)C1=C(O)C(=O)C1=C2C(OC(C)=O)CC2(C)C(=O)CCC12)CC=C	C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C	Sonolisib	['Sonolisib', 'PX-866', '502632-66-8', 'Sonolisib (PX-866)', 'PX866', 'Sonolisib [INN]', 'PX 866', 'CHEBI:65345', 'DJM-166', 'DJM-2-166', '(4S,4aR,5R,6aS,9aR,E)-1-((diallylamino)methylene)-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate', '987796874T', '(1E,4S,4aR,5R,6aS,9aR)-1-{[di(prop-2-en-1-yl)amino]methylidene}-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate', 'Cyclopenta(5,6)naphtho(1,2-c)pyran-2,7,10(1H)-trione, 5-(acetyloxy)-1-((di-2-propen-1-ylamino)methylene)-4,4a,5,6,6a,8,9,9a-octahydro-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-, (1E,4S,4ar,5R,6as,9ar)-', 'NSC-722134', 'SONOLISIB [WHO-DD]', 'CHEMBL411907', 'GTPL7941', 'SCHEMBL10020803', 'DTXSID80198257', 'QIUASFSNWYMDFS-NILGECQDSA-N', 'HY-N6775', 'NSC800933', 'UNII-987796874T', 'AKOS040742638', 'DB12601', 'NSC-800933', '[(3aR,6E,9S,9aR,10R,11aS)-6-[[bis(prop-2-enyl)amino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate', 'BP162743', 'MS-29730', 'CS-0002501', 'NS00071885', 'G13771', 'Q27088839', '(4E)-4-(((BIS(PROP-2-EN-1-YL)AMINO)METHYLIDENE)-6-HYDROXY-1.ALPHA.-(METHOXYMETHYL)-3,7,17-TRIOXO-2-OXAANDROSTA-5,8-DIEN-11.ALPHA.-YL ACETATE', '(4E)-4-(((Bis(prop-2-en-1-yl)amino)methylidene)-6-hydroxy-1alpha-(methoxymethyl)-3,7,17-trioxo-2-oxaandrosta-5,8-dien-11alpha-yl acetate', '[(3aR,6E,9S,9aR,10R,11aS)-6-[(di(prop-2-enyl)amino)methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[7,6-h]isochromen-10-yl] acetate', 'Sonolisib', 'Sonolisib', '502632-66-8']	525.236267	3.1346000000000016	positive	mcebio	pluskal_mce_1D3_C14_id
HKHOVJYOELRGMV-XYOKQWHBSA-N	HKHOVJYOELRGMV	N#CC(=Cc1cc(O)c(O)cc1)C(=O)Nc1ccccc1	N#C/C(=C\c1cc(O)c(O)cc1)C(=O)Nc1ccccc1	133550-35-3	['133550-35-3', 'Tyrphostin B48', 'AG 494', 'AG-494', 'Tyrphostin AG 494', '(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylacrylamide', '139087-53-9', 'alpha-Cyano-(3,4-dihydroxy)-N-phenylcinnamide', '(E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)-N-PHENYL-2-PROPENAMIDE', 'CHEMBL56731', '(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide', 'Tyrphostin AG-494', 'N-Phenyl-3,4-dihydroxybenzylidenecyanoacetamide', '2E-cyano-3-(3,4-dihydroxyphenyl)-N-phenyl-2-propenamide', '2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-phenyl-', 'SR-01000075495', 'tyrphostin-AG-494', 'Tocris-0619', 'Lopac-T-4318', 'Lopac0_001147', '(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide', 'MLS002172496', 'BDBM4304', 'cid_5328771', 'DTXSID201018515', 'HMS2232N04', 'HMS3263F15', 'HMS3414I07', 'HMS3678I07', 'BCP29134', 'EX-A2591', 'Tox21_501147', 'HSCI1_000168', 'MFCD00209863', 's6509', 'AKOS024458583', 'CCG-205221', 'LP01147', 'SDCCGSBI-0051114.P002', 'NCGC00016019-01', 'NCGC00016019-02', 'NCGC00016019-03', 'NCGC00016019-04', 'NCGC00016019-05', 'NCGC00016019-06', 'NCGC00024687-01', 'NCGC00024687-02', 'NCGC00024687-03', 'NCGC00261832-01', 'BS-15206', 'SMR001254117', 'HY-101042', 'CS-0020753', 'EU-0101147', 'T 4318', 'J-006403', 'SR-01000075495-1', 'SR-01000075495-3', 'BRD-K34533029-001-01-0', '2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-phenyl-,(2E)-', 'EC-000.2083', '133550-35-3', 'AG-494', '133550-35-3']	280.084792	1.28334	negative	mcebio	pluskal_mce_1D3_C14_id
JDEMVNYMYPJJIM-UHFFFAOYSA-N	JDEMVNYMYPJJIM	Cc1cc2c(cc1C=O)n(C)c1nc(=O)[nH]c(=O)c-1n2	Cc1cc2c(cc1C=O)n(C)c1nc(=O)[nH]c(=O)c-1n2	Ro 08-2750	['Ro 08-2750', '37854-59-4', '7,10-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridine-8-carbaldehyde', 'ro08-2750', '2,3,4,10-Tetrahydro-7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carboxaldehyde', 'CHEMBL1397270', '7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbaldehyde', 'SCHEMBL15683182', 'CHEBI:92012', 'DTXSID70590847', 'HMS3268H04', 'HMS3413A14', 'HMS3677A14', 'BDBM50396070', 'AKOS024457021', 'NCGC00159546-01', 'Ro-0282750', 'Ro-08-2750', 'MS-23818', 'HY-108466', 'CS-0028854', 'G13542', 'BRD-K00486786-001-01-4', 'Q27163808', '7,10-dimethyl-2,4-dioxo-8-benzo[g]pteridinecarboxaldehyde', '7,10-DIMETHYL-2,4-DIOXO-2H,3H,4H,10H-BENZO[G]PTERIDINE-8-CARBALDEHYDE', 'Ro-028-2750', 'EC-000.2435', 'Ro 08-2750', 'Ro 08-2750', '37854-59-4']	270.07529	1.12444	missing	mcebio	pluskal_mce_1D3_C14_id
QKVFMAAIXZONRN-UHFFFAOYSA-N	QKVFMAAIXZONRN	CC1=C(C#N)C(c2cc3c(C)[nH]nc3cc2)C(C#N)=C(C)N1	CC1=C(C#N)C(c2cc3c(C)[nH]nc3cc2)C(C#N)=C(C)N1	1033767-86-0	['1033767-86-0', 'BAY-474', '2,6-Dimethyl-4-(3-methyl-1H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile', '1,4-dihydro-2,6-dimethyl-4-(3-methyl-1H-indazol-5-yl)-3,5-pyridinedicarbonitrile', '2,6-dimethyl-4-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile', 'SCHEMBL4994862', 'CHEMBL4593677', 'QKVFMAAIXZONRN-UHFFFAOYSA-N', 'AKOS040759290', 'MS-24133', 'HY-133083', 'CS-0110618', 'E75007', '2,6-dimethyl-4-(3-methyl-1H-indazol-5-yl)-1,4-dihydro-pyridine-3,5-dicarbonitrile', '1033767-86-0', 'BAY-474', '1033767-86-0']	289.132745	2.6154400000000004	both	mcebio	pluskal_mce_1D3_C15_id
AILVBOHFGXNHCC-TZPCGENMSA-N	AILVBOHFGXNHCC	NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O	NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	Lys-[Des-Arg9]Bradykinin	['Lys-[Des-Arg9]Bradykinin', '71800-36-7', 'des-Arg10-Kallidin', 'kallidin, des-Arg(10)-', 'LYS-ARG-PRO-PRO-GLY-PHE-SER-PRO-PHE', '[des-Arg10]kallidin', 'CHEMBL264100', '(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid', 'Lys-[des-Arg9]-bradykinin', 'Bradykinin, lys-desarg(9)', '10-De-arg-kallidin', 'Lys-des-arg(9)-BK', 'Des-arg(10)-kallidin', 'Kallidin, des-arginine(10)-', 'Bradykinin, lysyl-des-arginine(9)', '[Lys-des-Arg9]-Bradykinin', 'Bradykinin, lys-D-phe(8)-des-arg(9)', 'kallidin1-9', '1-9-Kallidin', 'kallidin[1-9]', 'Lys-[des-Arg9]BK', '[Lys,des-Arg9]bradykinin', '[3H]Lys-[des-Arg9]BK', 'GTPL644', '[3H]-Lys-[des-Arg9]BK', 'GTPL3825', 'SCHEMBL20298769', 'DTXSID50222058', 'AILVBOHFGXNHCC-TZPCGENMSA-N', '[3H]-Lys-[des-Arg9]-bradykinin', 'BDBM50156454', 'BDBM50214792', 'AKOS024457490', 'NCGC00167261-01', 'Bradykinin, N2-L-lysyl-9-de-L-arginine-', 'HY-103295', 'CS-0027286', '[Lys-des-Arg9]-Bradykinin, >=95% (HPLC)', 'Des-Arg10-Kallidin (Lys-des-Arg9 Bradykinin)', 'Q27077021', '(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-5-CARBAMIMIDAMIDO-2-[(2S)-2,6-DIAMINOHEXANAMIDO]PENTANOYL]PYRROLIDINE-2-CARBONYL]PYRROLIDIN-2-YL]FORMAMIDO}ACETAMIDO)-3-PHENYLPROPANAMIDO]-3-HYDROXYPROPANOYL]PYRROLIDIN-2-YL]FORMAMIDO}-3-PHENYLPROPANOIC ACID', '(Des-Arg10)kallidin', 'Lys-(Des-Arg9)-Bradykinin', 'Lys-[Des-Arg9]Bradykinin (TFA)', 'MFCD00079826', 'HY-103295A', 'MS-32012', 'Lys-(Des-Arg9)-Bradykinin Trifluoroacetate', 'CS-0140348', 'Lys-[Des-Arg9]Bradykinin,TFA 71800-36-7(fb-tfa)', '2763588-90-3', 'Lys-[Des-Arg9]Bradykinin', 'Lys-[Des-Arg9]Bradykinin (TFA)', None]	1031.55525	-3.0224200000000145	negative	mcebio	pluskal_mce_1D3_C15_id
YPFLFUJKZDAXRA-UHFFFAOYSA-N	YPFLFUJKZDAXRA	CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2	CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2	Lirimilast	['Lirimilast', '329306-27-6', 'Lirimilast [INN]', 'BAY 19-8004', '2-(2,4-Dichlorobenzoyl)-3-ureidobenzofuran-6-yl methanesulfonate', 'GDK3KY5FCU', 'SMR004703312', 'UNII-GDK3KY5FCU', 'LIRIMILAST [WHO-DD]', 'MLS006011546', 'MLS006011981', 'SCHEMBL450016', 'CHEMBL1922282', 'DTXSID70186582', 'EX-A5382', 'AKOS040741961', 'BAY19-8004', '[3-(carbamoylamino)-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl] methanesulfonate', 'NCGC00263118-01', 'HY-19672', 'MS-27976', 'CS-0016186', 'NS00126999', 'E98791', 'EN300-139811', 'SR-01000945274', 'SR-01000945274-1', 'BRD-K31339321-001-01-0', 'Q27279046', '2-(2,4-DICHLOROBENZOYL)-3-UREIDOBENZOFURAN-6-YL METHANESULPHONATE', '3-(carbamoylamino)-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl methanesulfonate', 'Methanesulfonic acid 2-(2,4-dichloro-benzoyl)-3-ureido-benzofuran-6-yl ester', 'FT-0752468', 'Lirimilast', 'Lirimilast', '329306-27-6']	441.979312	2.418740000000001	both	mcebio	pluskal_mce_1D3_C15_id
SCVIEONTACSLJA-YGCRUXFTSA-N	SCVIEONTACSLJA	CCC(=C(c1ccc(O)cc1)c1ccc(C=CC(=O)O)cc1)c1ccccc1	CC/C(=C(\c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1	GW7604	['GW7604', '195611-82-6', 'CHEMBL195515', '(E)-3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid', 'GW 7604', 'SCHEMBL5070366', 'BDBM50084948', 'AKOS037643461', 'AS-16499', 'HY-117153', 'CS-0064011', 'A900423', '3-{4-[1-(4-Hydroxy-phenyl)-2-phenyl-but-1-enyl]-phenyl}-acrylic acid', '(2e)-3-[4-[(1e)-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenyl]-2-propenoic acid', '(E)-3-(4-((E)-1-(4-Hydroxyphenyl)-2-phenylbut-1-en-1-yl)phenyl)acrylic acid', '(E)-3-(4-((E)-1-(4-Hydroxyphenyl)-2-phenylbut-1-en-1-yl)phenyl)acrylicacid', 'GW-7604', '4-[1-(4-Hydroxyphenyl)-2-phenyl-1-butenyl]cinnamic acid', 'GW7604', 'GW7604', '195611-82-6']	370.156895	5.177850000000004	missing	mcebio	pluskal_mce_1D3_C15_id
RSQKILYTRHKUIJ-HZGXJFKTSA-N	RSQKILYTRHKUIJ	CC12CC(=O)C3C(CCC4CC(=O)CCC43C)C1CCC2O	C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC(=O)[C@@H]12	11-Ketodihydrotestosterone	['11-Ketodihydrotestosterone', '32694-37-4', '17beta-Hydroxy-5alpha-androstane-3,11-dione', '5alpha-Androstane-3,11-dione, 17beta-hydroxy-', 'DX994972WA', 'UNII-DX994972WA', '5.alpha.-Androstane-3,11-dione, 17.beta.-hydroxy-', '(5S,8S,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione', '5alpha-Androstane-3,11-dione-17beta-ol', 'Androstane-3,11-dione, 17-hydroxy-, (5.alpha.,17.beta.)-', '(5alpha,17beta)-17-Hydroxyandrostane-3,11-dione', 'Androstane-3,11-dione, 17-hydroxy-, (5alpha,17beta)-', '17-Hydroxyandrostane-3,11-dione #', 'RSQKILYTRHKUIJ-HZGXJFKTSA-N', 'DTXSID201043344', 'MS-24402', 'PD044172', 'HY-135794', 'CS-0114051', 'G12463', '(5alpha,17beta)-17-hydroxy-androstane-3,11-dione', '5.ALPHA.-ANDROSTANE-3,11-DIONE-17.BETA.-OL', '17.BETA.-HYDROXY-5.ALPHA.-ANDROSTANE-3,11-DIONE', '(5.ALPHA.,17.BETA.)-17-HYDROXYANDROSTANE-3,11-DIONE', '11-KDHT; 5α-Dihydro-11-keto testosterone', '11-Ketodihydrotestosterone', '11-Ketodihydrotestosterone', '32694-37-4']	304.203845	3.1381000000000023	missing	mcebio	pluskal_mce_1D3_C15_id
LMVUVKIGGHXSJX-WMZHIEFXSA-N	LMVUVKIGGHXSJX	COCCC(=O)N1CC2CC(C1)c1ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(=O)n1C2	COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(=O)n1C2	Jarin-1	"['Jarin-1', '1212704-51-2', ""N-((1R,5S)-3-(3-Methoxypropanoyl)-8-oxo-1,3,4,5,6,8-hexahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-9-yl)-[1,1'-biphenyl]-4-carboxamide"", 'N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-phenylbenzamide', 'AKOS040741892', 'MS-28721', 'HY-115521', 'CS-0087362', 'G13353', ""N-[(1R,9S)-11-(3-Methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.0,2,7]trideca-2,4-dien-5-yl]-[1,1'-biphenyl]-4-carboxamide"", 'Jarin-1', 'Jarin-1', '1212704-51-2']"	471.215806	3.7796400000000014	positive	mcebio	pluskal_mce_1D3_C15_id
MIAQTWNDRFRVOQ-UHFFFAOYSA-N	MIAQTWNDRFRVOQ	O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c1cccc2Cl	O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c1cccc2Cl	85511-68-8	['85511-68-8', '7-chloro-1-(4-(trifluoromethyl)benzyl)indoline-2,3-dione', 'VU0238441', 'CHEMBL503735', '7-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2,3-dione', '1H-Indole-2,3-dione, 7-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-', '7-CHLORO-1-{[4-(TRIFLUOROMETHYL)PHENYL]METHYL}INDOLE-2,3-DIONE', 'MIAQTWNDRFRVOQ-UHFFFAOYSA-N', 'BCP33884', 'EX-A4036', 'BDBM50258723', 'MFCD18642601', 'AKOS040759341', 'AC-36478', 'BS-45761', 'HY-12158', 'CS-0003123', 'S0782', 'VU0238441?', 'VU0238441-1', 'D81540', 'VU 0238441;VU-0238441', '85511-68-8', 'VU0238441', '85511-68-8']	339.027391	3.543560000000002	missing	mcebio	pluskal_mce_1D3_C15_id
MBYNDKVOZOAOIS-FPLPWBNLSA-N	MBYNDKVOZOAOIS	CCCCCCC=CCCCCCCCCCc1c(C(=O)O)c(O)ccc1	CCCCCC/C=C\CCCCCCCCCc1c(C(=O)O)c(O)ccc1	Ginkgolic acid C17:1	"['Ginkgolic acid C17:1', '111047-30-4', 'Ginkgolic acid II', 'Ginkgolic acid 17:1', '(Z)-2-(Heptadec-10-en-1-yl)-6-hydroxybenzoic acid', 'Ginkgolic Acid C17-1', '2-(10-Heptadecenyl)-6-hydroxybenzoic acid', '2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid', 'CHEMBL470768', '6-[(10Z)-Heptadecenyl]salicylic acid', 'Ginkgolic Acid C17', 'NSC691034', 'SCHEMBL5380767', 'Benzoic acid, 2-(10-heptadecenyl)-6-hydroxy-, (Z)-', 'CHEBI:228873', 'MBYNDKVOZOAOIS-FPLPWBNLSA-N', 'DTXSID101316401', 'GLXC-13680', '6-(10-Heptadecenyl)salicylic acid', 'HY-N2116', 'BDBM50259930', 'MFCD09752804', 'AKOS024463395', ""6-(10''Z-heptadecenyl)-salicylicacid"", 'DC60112', 'NSC-691034', ""6-[10''(Z)-heptade-cenyljsalicylic acid"", 'Ginkgolic acid C17:1, analytical standard', '(E)-Heptadec-15-en-8-yl 2-hydroxybenzoate', 'CS-0018637', 'NS00094543', '[(E)-heptadec-15-en-8-yl] 2-hydroxybenzoate', '6-[(z)-10-heptadecenyl]-2-hydroxybenzoic acid', '2-(10-Heptadecenyl)-6-hydroxybenzoic acid, 9CI', 'A894811', 'J-002510', 'Benzoic acid, 2-(10Z)-heptadecen-1-yl, 6-hydroxy-', '2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid', 'Ginkgolic acid C17:1, primary pharmaceutical reference standard', 'MFCD22690762', 'Ginkgolic acid C17:1', 'Ginkgolic acid C17:1', '111047-30-4']"	374.282095	6.708470000000007	negative	mcebio	pluskal_mce_1D3_C15_id
SMEROWZSTRWXGI-HVATVPOCSA-N	SMEROWZSTRWXGI	CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	LITHOCHOLIC ACID	['LITHOCHOLIC ACID', '434-13-9', 'Lithocolic acid', 'Lithocholate', '3alpha-Hydroxy-5beta-cholan-24-oic acid', '3alpha-Hydroxy-5beta-cholanic acid', '3alpha-Hydroxycholanic acid', 'LITHOCHOLICACID', '3-alpha-Hydroxycholanic acid', '5beta-Cholanic acid-3alpha-ol', 'NCI-C03861', '3-Hydroxycholan-24-oic acid', '3alpha-Hydroxy-5beta-cholanoic acid', '(3alpha,5beta)-3-hydroxycholan-24-oic acid', '3-alpha-Hydroxy-5-beta-cholanic acid', '3alpha-Hydroxy-5beta-cholanate', '5-beta-Cholanic acid, 3-alpha-hydroxy-', 'Cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)-', '5beta-Cholan-24-oic acid, 3alpha-hydroxy-', 'NSC683770', '(3-alpha,5-beta)-3-Hydroxycholan-24-oic acid', 'CHEMBL1478', '17beta-(1-Methyl-3-carboxypropyl)etiocholan-3alpha-ol', '3.alpha.-Hydroxycholanic acid', '17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-ol', 'DTXSID6020779', 'CHEBI:16325', '5-beta-Cholan-24-oic acid, 3-alpha-hydroxy-', '5QU0I8393U', '5beta-Cholan-24-oic acid-3alpha-ol', 'MFCD00003682', 'NSC-683770', '(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'Litocholic acid', 'DTXCID80779', '(3beta,5beta,14beta,17alpha)-3-Hydroxycholan-24-Oic Acid', '3|A-Hydroxy-5|A-cholanic acid', '(R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'CCRIS 363', 'HSDB 4113', 'SR-05000000450', 'EINECS 207-099-1', 'NSC 657956', 'BRN 3217757', 'Cholan-24-oic acid, 3-hydroxy-, (3.alpha.,5.beta.)-', 'UNII-5QU0I8393U', 'lithocholic-acid', 'NSC657956', 'Cholan-24-oic acid, 3-hydroxy-, (3a,5b)-', 'NSC-657956', 'Prestwick_88', '4OA', 'CAS-434-13-9', 'NSC 683770', 'Lithocholic Acid,(S)', '4q0a', 'ST069335', 'Prestwick0_000796', 'Prestwick1_000796', 'Prestwick2_000796', 'Prestwick3_000796', 'Spectrum5_002021', 'bmse000686', 'UPCMLD-DP153', '3-Hydroxy-5-cholanic acid', 'cid_9903', 'Lithocholic acid, >=95%', 'BIDD:PXR0054', 'SCHEMBL28449', 'BSPBio_000932', 'GTPL611', '4-10-00-00785 (Beilstein Handbook Reference)', 'MLS002154006', '3a-Hydroxy-5ss-cholanic acid', 'LITHOCHOLIC ACID [MI]', 'SPBio_002871', 'BPBio1_001026', 'Cholan-24-oic acid, 3-hydroxy-, (3-alpha,5-beta)-', '3a-hydroxy-5b-cholan-24-oate', 'LITHOCHOLIC ACID [HSDB]', 'UPCMLD-DP153:001', '5ss--Cholan-24-oic acid-3a-ol', 'HMS1570O14', 'HMS2097O14', 'HMS2269C14', 'HMS3714O14', '3a-hydroxy-5b-cholan-24-oic acid', 'HY-B0172', 'Tox21_201868', 'Tox21_302791', '3a-Hydroxy-5ss-cholan-24-oic acid', '5.beta.-Cholanic acid-3.alpha.-ol', 'BDBM50236238', 'LMST04010003', 's4003', '(3a,5b)-3-hydroxy-cholan-24-oate', 'AKOS016010251', 'LITHOCHOLIC ACID [EP IMPURITY]', 'CCG-220796', 'CS-2049', 'DS-3878', 'ST 24:1;O3', '3.alpha.-Hydroxy-5.beta.-cholanic acid', 'NCGC00091272-01', 'NCGC00091272-04', 'NCGC00091272-06', 'NCGC00091272-07', 'NCGC00091272-08', 'NCGC00256451-01', 'NCGC00259417-01', '(3a,5b)-3-hydroxy-cholan-24-oic acid', '(4S)-4-((1S,2S,11S,5R,7R,10R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0. 0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid', '3.alpha.-Hydroxy-5.beta.-cholanoic acid', 'NCI60_028903', 'NCI60_030095', 'SMR000112168', '5.beta.-Cholan-24-oic acid-3.alpha.-ol', 'L0089', 'NS00031340', '5-.beta.-Cholanic acid, 3-.alpha.-hydroxy-', '3.alpha.-Hydroxy-5.beta.-cholan-24-oic acid', 'C03990', 'EN300-393802', '5.beta.-Cholan-24-oic acid, 3.alpha.-hydroxy-', 'A872700', 'Q3323035', 'SR-05000000450-2', 'SR-05000000450-4', 'SR-05000000450-5', 'URSODEOXYCHOLIC ACID IMPURITY C [EP IMPURITY]', 'Z2216887942', '17-.beta.-(1-Methyl-3-carboxypropyl)ethiocholan-3-.alpha.-ol', '3alpha-Hydroxy-5beta-cholan-24-oic Acid (Lithocholic Acid)', 'Cholan-24-oic acid, 3-hydroxy-, (3-.alpha., 5-.beta.)-', 'Cholan-24-oic acid, 3-hydroxy-, (3-alpha,5-beta)- (9CI)', '17.BETA.-(1-METHYL-3-CARBOXYPROPYL)ETIOCHOLAN-3.ALPHA.-OL', 'Lithocholic acid, European Pharmacopoeia (EP) Reference Standard', 'AC268B61-0548-4391-90E9-546636926870', 'Lithocholic acid, 50 mug/mL in methanol, certified reference material', '(4R)-4-((3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', '3ALPHA-HYDROXY-5BETA-CHOLAN-24-OIC ACID 3ALPHA-HYDROXY-5BETA-CHOLANIC ACID 3ALPHA-HYDROXYCHOLANIC ACID 3-HYDROXYCHOLANIC ACID 5BETA-CHOLAN-24-OIC ACID-3ALPHA-OL 5BETA-CHOLAN-24-OIC ACID-3A-OL 5BETA-CHOLANIC ACID-3ALPHA-OL BETA-CHOLANIC ACID-3-ALPHA-OL HYDROYCHOLANIC ACID', '3a-Hydroxy-5b-cholanic acid', '3α-Hydroxy-5β-cholanic acid', 'LITHOCHOLIC ACID', 'Lithocholic acid', '434-13-9']	376.297745	5.507100000000006	negative	mcebio	pluskal_mce_1D3_C15_id
ZMXKPCHQLHYTHY-OWRBLJEPSA-N	ZMXKPCHQLHYTHY	COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	Olean-12-ene-28,29-dioic acid,3-[(4-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-2,23-dihydroxy-,29-methyl ester, (2b,3b,4a,20b)-	['Olean-12-ene-28,29-dioic acid,3-[(4-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-2,23-dihydroxy-,29-methyl ester, (2b,3b,4a,20b)-', 'CHEMBL237885', 'EX-A8013P', 'DTXSID201317090', 'Phytolaccoside E (Esculentoside A)', 'HY-N0632', 's9216', 'AKOS030528255', 'CCG-270513', 'AS-76755', 'CS-0009623', 'NS00093711', '(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', '(2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid', '65497-07-6', 'Esculentoside A', 'Olean-12-ene-28,29-dioic acid,3-[(4-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-2,23-dihydroxy-,29-methyl ester, (2b,3b,4a,20b)-', 'Esculentoside A', '65497-07-6']	826.435086	0.617400000000004	negative	mcebio	pluskal_mce_1D3_C15_id
YNNNDDQTLPJPIA-KCMKZVLYSA-N	YNNNDDQTLPJPIA	CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(C)O)C(C)C)C(=O)O	CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O	Rhodopsin Epitope Tag	['Rhodopsin Epitope Tag', 'HY-P1509', '102099-07-0', 'MS-31683', 'CS-0044605', 'G13700', '(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid', 'Rhodopsin Epitope Tag', 'Rhodopsin Epitope Tag', None]	902.434526	-6.637100000000021	both	mcebio	pluskal_mce_1D3_C16_id
IEKSMUSSYJUQMY-UHFFFAOYSA-N	IEKSMUSSYJUQMY	Cc1nn(-c2ccccc2)c(NC(=O)Nc2cc(F)c(F)cc2)c1	Cc1nn(-c2ccccc2)c(NC(=O)Nc2cc(F)c(F)cc2)c1	1443246-62-5	"['1443246-62-5', 'ML297', 'ML 297', '1-(3,4-difluorophenyl)-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea', 'ML-297', ""N-(3,4-Difluorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea"", '1-(3,4-difluorophenyl)-3-(5-methyl-2-phenylpyrazol-3-yl)urea', 'CHEMBL2409106', 'MLS004084519', 'GTPL7768', 'SCHEMBL16848290', 'BCP29877', 'EX-A3246', 'BDBM50437983', 'MFCD27977571', 's6559', 'AKOS025142104', 'NCGC00386853-05', 'AS-16806', 'SMR002881965', 'HY-110192', 'CS-0033056', 'VU 0456810', 'ML297 (VU0456810)?', 'VU0456810-1', 'VU0456810-2', 'D81523', 'Q27087091', 'ML 297; ML-297;VU0456810;VU-0456810;VU 0456810', 'ML297 (VU0456810)', 'VU 0456810; CID 56642816', '1443246-62-5', 'ML 297', '1443246-62-5']"	328.113568	3.0969800000000003	both	mcebio	pluskal_mce_1D3_C16_id
HEAUFJZALFKPBA-JPQUDPSNSA-N	HEAUFJZALFKPBA	CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)C)C(N)=O	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(N)=O	NEUROKININ A	['NEUROKININ A', '86933-74-6', 'Neurokinin alpha', 'Substance K', 'Neuromedin L', 'Neurokinin A (alligator)', 'Neurokinin A (Python molurus)', 'CHEMBL217406', 'Neurokinin A (swine spinal cord)', '94168F9W1D', 'His-Lys-Thr-Asp-Ser-Phe-Val-Gly-Leu-Met-NH2', 'Kassinin, 1-de-L-aspartic acid-2-de-L-valine-3-L-histidine-5-L-threonine-7-L-serine-', '(5S,8S,14S,17S,20S,23S)-23-((2S,3R)-2-((S)-6-amino-2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)hexanamido)-3-hydroxybutanamido)-17-benzyl-5-carbamoyl-20-(hydroxymethyl)-8-isobutyl-14-isopropyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid', 'Porcine neurokinin A', 'Neurokinin alpha (porcine)', 'Neurokinin A (pig spinal cord)', 'Neuromedin L (pig spinal cord)', 'Neurokinin alpha (pig spinal cord)', 'NKA', '[125I]-neurokinin A', 'GTPL2089', 'GTPL3795', 'UNII-94168F9W1D', '[125I]-NKA', 'DTXSID701027125', '[125I]NKA (human, mouse, rat)', 'BDBM50001447', '-Neurokinin;Neuromedin L;Substance K', 'AKOS024456420', 'AKOS040763868', 'L-Methioninamide, L-histidyl-L-lysyl-L-threonyl-L-alpha-aspartyl-L-seryl-L-phenylalanyl-L-valylglycyl-L-leucyl-', 'TS-10268', 'G12445', 'His-Lys-Thr-Asp-Ser-Phe-Val-Gly-Leu-Met-NH(2)', 'His-Lys-Thr-Asp-Ser-Phe-Val-Gly-Leu-Met-NH2(NeurokininA)', '(3S)-3-[(2S,3R)-2-[(2S)-6-AMINO-2-[(2S)-2-AMINO-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANAMIDO]-3-HYDROXYBUTANAMIDO]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-CARBAMOYL-3-(METHYLSULFANYL)PROPYL]CARBAMOYL}-3-METHYLBUTYL]CARBAMOYL}METHYL)CARBAMOYL]-2-METHYLPROPYL]CARBAMOYL}-2-PHENYLETHYL]CARBAMOYL}-2-HYDROXYETHYL]CARBAMOYL}PROPANOIC ACID', 'L-HISTIDYL-L-LYSYL-L-THREONYL-L-.ALPHA.-ASPARTYL-L-SERYL-L-PHENYLALANYL-L-VALYLGLYCYL-L-LEUCYL-L-METHIONINAMIDE', 'L-METHIONINAMIDE, L-HISTIDYL-L-LYSYL-L-THREONYL-L-.ALPHA.-ASPARTYL-L-SERYL-L-PHENYLALANYL-L-VALYLGLYCYL-L-LEUCYL-', 'a-Neurokinin', 'ALPHA NEUROKININ', 'Substance Ka-Neurokinin', 'Neurokinin A (porcine)', 'Neurokinin A (TFA)', 'Neurokinin A Trifluoroacetate', 'MFCD00167560', 'MS-32076', '2828433-19-6', 'L-histidyl-L-lysyl-L-threonyl-L-alpha-aspartyl-L-seryl-L-phenylalanyl-L-valylglycyl-L-leucyl-L-methioninamide,trifluoroacetatesalt', 'Substance K (TFA); Neurokinin α (TFA); Neuromedin L (TFA)', 'NEUROKININ A', 'Neurokinin A (TFA)', None]	1132.569914	-4.675320000000024	missing	mcebio	pluskal_mce_1D3_C16_id
PRVKSKWNDSLRBY-UHFFFAOYSA-N	PRVKSKWNDSLRBY	CCCC(=O)c1c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O	CCCC(=O)c1c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O	Dryocrassin ABBA	"['Dryocrassin ABBA', 'Dryocrassin', '12777-70-7', '2-acetyl-4-[[3-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one', 'CHEMBL4551878', 'DryocrassinABBA', 'Dryocrassin-ABBA', 'Tetraalbaspidin ABBA', 'DTXSID30925979', 'BCP29192', 'HY-N0530', 'Methylenebisnorflavaspidic acid ABBA', 'BDBM50521985', 'AKOS030573552', ""2,5-Cyclohexadien-1-one, 2,2'-(methylenebis((2,4,6-trihydroxy-5-(1-oxobutyl)-3,1-phenylene)methylene)bis(6-acetyl-3,5-dihydroxy-"", 'MS-31524', 'PD118893', 'CS-0009063', ""4,4'-{Methylenebis[(5-butanoyl-2,4,6-trihydroxy-3,1-phenylene)methylene]}bis(2-acetyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one)"", 'MFCD20527289', 'FT-0688329', 'A14678', 'Dryocrassin ABBA', 'Dryocrassin ABBA', '12777-70-7']"	820.294235	3.1030800000000016	negative	mcebio	pluskal_mce_1D3_C16_id
LRGLFYOYKPSPJQ-UHFFFAOYSA-N	LRGLFYOYKPSPJQ	O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	Thalidomide-NH-CH2-COOH	['Thalidomide-NH-CH2-COOH', '927670-97-1', '2-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetic acid', '2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid', '(2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)glycine', '2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]amino}acetic acid', '{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino}acetic acid', 'Pomalidomide-C1-acid', 'SCHEMBL1961607', 'TQR1037', 'LRGLFYOYKPSPJQ-UHFFFAOYSA-N', 'AKOS040757711', 'MS-24983', 'HY-131717', 'CS-0138986', 'F88791', 'EN300-6481900', '[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-ylamino]acetic acid', '2-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)aceticacid', 'Thalidomide-NH-CH2-COOH', 'Thalidomide-NH-CH2-COOH', '927670-97-1']	331.080435	-0.90573	negative	mcebio	pluskal_mce_1D3_C16_id
SUVMJBTUFCVSAD-UHFFFAOYSA-N	SUVMJBTUFCVSAD	C[S+]([O-])CCCCN=C=S	C[S+]([O-])CCCCN=C=S	sulforaphane	['sulforaphane', '4478-93-7', 'DL-Sulforaphane', '1-Isothiocyanato-4-(methylsulfinyl)butane', 'D,L-Sulforaphane', 'Sulforafan', '1-Isothiocyanato-4-(methylsulfinyl)-butane', '1-isothiocyanato-4-methylsulfinylbutane', 'Butane, 1-isothiocyanato-4-(methylsulfinyl)-', '4-Methylsulfinylbutyl isothiocyanate', '(+/-)-sulforaphane', 'CHEBI:47807', '41684WL1GL', 'Butane, 1-isothiocyanato-4-[(S)-methylsulfinyl]-', '4-(Methylsulfinyl)Butyl Isothiocyanate', 'NSC-749790', 'sulforaphane, (R)-', '(S)-1-Isothiocyanato-4-(methylsulfinyl)butane', 'R,S-Sulforaphane', 'SFN', 'Sulphoraphane', 'CCRIS 7221', 'Sulforathane', 'UNII-41684WL1GL', 'S)-Sulforaphane', 'Sulforaphane Racemate', 'CHEMBL48802', 'SCHEMBL105202', 'GTPL6569', 'DTXSID8036732', 'SULFORAPHANE, (+/-)-', 'HMS3746M17', 'BCP31547', '4-Methylsulfinyl butyl isothiocyanate', 'BDBM50073654', 'MFCD00198068', 'MFCD09039283', 'NSC749790', 's5771', '4-isothiocyanatobutyl methyl sulfoxide', 'AKOS006282481', 'CS-7809', 'NSC 749790', '4-(Methylsulfinyl)-butyl isothiocyanate', 'SULFORAPHANE (+/-)-FORM [MI]', '1-isothiocyanato-4-methylsulfinyl-butane', 'AC-34421', 'HY-13755', '1-Isothiocyanato-4-(methylsulfinyl)butane #', 'U0142', 'F17072', 'A912495', 'Q424489', 'DL-Sulforaphane, >=90% (HPLC), synthetic, liquid', 'Q-100160', 'BRD-A58955223-001-02-0', 'ISOTHIOCYANIC ACID, 4-(METHYLSULFINYL)BUTYL ESTER', 'Z1198151975', '(R)-Sulforaphane;(-)-Sulforaphane;4-Methylsulfinylbutyl isothiocyanate', 'D,L-Sulforaphane-[d8]', 'FT-0674748', 'FT-0674749', 'FT-0674750', 'FT-0674751', 'sulforaphane', 'Sulforaphane', '4478-93-7']	177.028206	1.2479	positive	mcebio	pluskal_mce_1D3_C16_id
XUMBMVFBXHLACL-UHFFFAOYSA-N	XUMBMVFBXHLACL	Cc1c2[nH]cc3c4c5c(c(C)c(=O)c4=O)[nH]cc5c(c23)c(=O)c1=O	Cc1c2[nH]cc3c4c5c(c(C)c(=O)c4=O)[nH]cc5c(c23)c(=O)c1=O	Melanin	['Melanin', '8049-97-6', 'Melanin from Sepia officinalis', '6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone', 'Phaeomelanins', '6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1^{2,5}.0^{13,17}.0^{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone', 'GTPL5415', 'CHEMBL4283875', 'CHEBI:89634', 'DTXSID301001278', 'Q27084224', 'FT-0628190', 'Melanin', 'Melanin', '8049-97-6']	318.064057	3.1031000000000013	missing	mcebio	pluskal_mce_1D3_C16_id
DTTONLKLWRTCAB-BZSUNBQASA-N	DTTONLKLWRTCAB	C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3cc(O)c(O)cc3)C1=O)C2=O	C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3cc(O)c(O)cc3)C1=O)C2=O	Garcinol	['Garcinol', '78824-30-3', 'C09929', 'CHEBI:5276', 'SCHEMBL14917227', 'DTTONLKLWRTCAB-BZSUNBQASA-N', 'MFCD03700761', 'MS-30635', 'HY-107569', 'CS-0028887', '(1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxy-methylene]-1-[(2S)-2-isopropenyl-5-methyl-hex-4-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione', '(1R,5R,7R)-3-(3,4-Dihydroxybenzyol)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)-5-[(2S)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]bicyclo[3.3.1]non-3-ene-2,9-dione', 'Bicyclo[3.3.1]non-3-ene-2,9-dione,3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)-5-[(2S)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-,(1R,5R,7R)-', 'Garcinol', 'Garcinol', '78824-30-3']	602.360739	7.778470000000009	both	mcebio	pluskal_mce_1D3_C16_id
NSQNZEUFHPTJME-UHFFFAOYSA-N	NSQNZEUFHPTJME	NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1	NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1	170569-86-5	['170569-86-5', 'SC-236', '4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide', 'SC 236', 'SC-58236', 'SC236', '4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide', '4-[5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide', 'SC 58236', '9HGW1H8S2M', 'CHEMBL282093', 'HMS3262A06', 'UNII-9HGW1H8S2M', 'SCHEMBL215932', 'GTPL10242', 'DTXSID80432082', 'EX-A4374', 'Tox21_500722', 'BDBM50057527', 'AKOS024457872', 'compound 1f [PMID: 9135032]', 'CCG-222026', 'CS-W011699', 'DB14059', 'HY-W010983', 'SC-236?', 'NCGC00261407-01', 'NCGC00370982-02', 'BS-53277', 'SC-236, >=98% (HPLC)', 'NS00068353', 'J-010629', '4-[5(4-chlorophenyl)-3-trifluoromethyl-1H-pyrazol-1yl]benzenesulfonamide', '4-[5-(4-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide', '4-[5-(4-chlorophenyl)-3-trifluoromethyl-1h-pyrazol-1-yl]benzenesulfonamide', '4-[5-(4-chlorophenyl)-3-trifluoromethyl-1H-pyrazol-1yl]benzenesulfonamide', 'BENZENESULFONAMIDE, 4-(5-(4-CHLOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)-', 'FT-0674529', '4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl] benzenesulfonamide', '170569-86-5', 'SC-236', '170569-86-5']	401.02126	3.1261500000000018	negative	mcebio	pluskal_mce_1D3_C16_id
HPFXACZRFJDURI-KTKRTIGZSA-N	HPFXACZRFJDURI	CCCCCCCCC=CCCCCCCCC(=O)NCC(=O)O	CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O	N-oleoylglycine	['N-oleoylglycine', 'N-oleoyl glycine', '2601-90-3', '2-Oleamidoacetic acid', 'oleoyl glycine', '2-[[(Z)-octadec-9-enoyl]amino]acetic acid', 'EMA-1', 'N-(9Z-octadecenoyl)-glycine', 'CHEBI:73723', '(Z)-N-(1-Oxo-9-octadecenyl)glycine', 'Glycine, N-[(9Z)-1-oxo-9-octadecen-1-yl]-', 'oleoylglycine', 'N-(9Z-Octadecenoyl)glycine', 'EINECS 220-009-5', 'N-(1-Oxo-9-octadecenyl)-(Z)-glycine', 'Oleoylglycine, N-', '2-Oleamidoaceticacid', 'NO-Gly', 'N-oleoylglycine, powder', 'acylglycine 18:1(9Z)', 'N-Oleoylglycine, >=98%', 'CHEMBL226118', 'SCHEMBL1104998', 'DTXSID201317121', 'HMS3649J07', 'CAA60190', 'N-[(9Z)-octadec-9-enoyl]glycine', 'BDBM50537018', 'LMFA08020082', 'AKOS027320432', '[(9Z)-octadec-9-enoylamino]acetic acid', '2-[(9Z)-octadec-9-enamido]acetic acid', 'N-[(9E)-9-OCTADECENOYL]GLYCINE', 'NCGC00161200-02', 'AS-65265', 'DB-216835', 'HY-113204', 'CS-0059311', 'NS00045512', 'E75903', 'SR-01000946664', 'SR-01000946664-1', 'Q27144069', 'N-oleoylglycine', 'N-Oleoyl glycine', '2601-90-3']	339.277344	5.224700000000004	both	mcebio	pluskal_mce_1D3_C16_id
CEIJFEGBUDEYSX-FZDBZEDMSA-N	CEIJFEGBUDEYSX	O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1	O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1	Tandospirone	['Tandospirone', '87760-53-0', 'CHEMBL274047', 'DTXSID6048836', 'Metanopirone', 'Tandospirone (INN)', '(3aR,4S,7R,7aS)-2-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'NCGC00182990-01', 'TANDOSPIRONE [INN]', '(1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aalpha,4beta,7beta,7aalpha)-', '190230I669', 'Tandospirone [INN:BAN]', 'tandospirona', 'tandospironum', '(3aR,4S,7R,7aS)-2-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'UNII-190230I669', 'TANDOSPIRONE [MI]', 'GTPL55', 'SCHEMBL49026', 'TANDOSPIRONE [WHO-DD]', 'DTXCID3028762', 'Tandospirone, >=98% (HPLC)', 'CEIJFEGBUDEYSX-FZDBZEDMSA-N', 'CHEBI:145673', 'Tox21_113318', 'AC-754', 'BDBM50099385', 'BDBM50368723', 'MFCD00904852', 'AKOS015966978', 'CS-1709', 'DB12833', 'AS-77283', 'HY-14558', 'CAS-87760-53-0', 'NS00068624', 'D08561', 'A897877', 'Q6151362', '(1R*,2S*,3R*,4S*)-N-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-2,3-NORBORNANEDICARBOXIMIDE', '(1R,2S,6R,7S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione', '(1S,2R,6S,7R)-4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4-aza-tricyclo[5.2.1.0*2,6*]decane-3,5-dione', '3a,4,7,7a-hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-4,7-methano-1H-isoindole-1,3(2H)-dione', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3A.ALPHA.,4.BETA.,7.BETA.,7A.ALPHA.)-', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3AR,4S,7R,7AS)-REL-', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aa,4ss,7ss,7aa)-', 'rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'SM-3997', 'Tandospirone', 'Tandospirone', '87760-53-0']	383.232125	1.0292900000000005	positive	mcebio	pluskal_mce_1D3_C17_id
XCPGHVQEEXUHNC-UHFFFAOYSA-N	XCPGHVQEEXUHNC	COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1	COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1	amsacrine	"['amsacrine', '51264-14-3', 'm-AMSA', 'Amsidine', 'Amsidyl', 'Acridinylanisidide', 'Lamasine', 'Amekrin', 'AMSA', 'Amsacrina', 'mAMSA', 'Acridinyl Anisidide', 'Amsacrinum', 'Amsine', ""4'-(9-Acridinylamino)methanesulfon-m-anisidide"", 'amsidil', ""4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide"", 'SN-11841', 'CI-880', 'NSC-249992', 'N-(4-(Acridin-9-ylamino)-3-methoxyphenyl)methanesulfonamide', ""4'-(9-Acridinylamino)methanesulphon-m-anisidide"", 'N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide', 'NSC249992', 'NSC 156303', 'NSC 249992', 'NSC-156303', ""4'-(9-Acridinylamino)methanesulfon-meta-anisidide"", 'SN 21429', 'm-AMSA;acridinyl anisidide', 'Methanesulfonamide, N-[4-(9-acridinylamino)-3-methoxyphenyl]-', 'CHEMBL43', 'N-(4-(9-Acridinylamino)-3-methoxyphenyl)methanesulfonamide', 'N-[4-(9-Acridinylamino)-3-methoxyphenyl]methanesulfonamide', 'Methanesulfonamide, N-(4-(9-acridinylamino)-3-methoxyphenyl)-', '00DPD30SOY', 'CHEBI:2687', ""Methanesulfonanilide, 4'-(9-acridinylamino)-3'-methoxy-"", 'meta-Amsacrine', ""Methanesulfon-m-anisidide, 4'-(9-acridinylamino)-"", 'NCI-249992', 'SN-21429', 'N-[4-(acridin-9-ylamino)-3-(methyloxy)phenyl]methanesulfonamide', 'Amsacrinum [INN-Latin]', 'Amsacrina [INN-Spanish]', 'C21H19N3O3S', 'm-AMSA hydrochloride; acridinyl anisidide hydrochloride', 'Amecrin', 'MLS002153376', 'N-{4-[(ACRIDIN-9-YL)AMINO]-3-METHOXYPHENYL}METHANESULFONAMIDE', 'nAMSA', 'Amsidyl (TN)', 'CCRIS 1027', 'HSDB 7087', 'Amsacrine (USAN/INN)', 'SMR000875352', 'EINECS 257-094-3', 'CI 880', 'UNII-00DPD30SOY', 'AMSA, M-', 'BRN 0500176', 'Amsacrine [USAN:INN:BAN]', 'ASW', 'AMSACRINE [INN]', 'AMSACRINE [MI]', 'AMSACRINE [HSDB]', 'AMSACRINE [IARC]', 'AMSACRINE [USAN]', 'AMSACRINE [VANDF]', 'Lopac-A-9809', 'AMSACRINE [MART.]', 'NCIMech_000607', 'AMSACRINE [WHO-DD]', 'Neuro_000118', 'SCHEMBL4047', 'Lopac0_000154', '5-22-11-00030 (Beilstein Handbook Reference)', 'MLS006010099', 'cid_148673', 'DTXSID4022604', 'BDBM87351', 'HMS3748E05', 'N-[4-(9-Acridinylamino)-3-methoxy-phenyl]methanesulfonamide', 'BCA26414', 'BCP08958', 'CCG-35555', 'MFCD00242748', 'AKOS015917522', 'CS-1942', 'DB00276', 'SDCCGSBI-0050142.P003', 'NCGC00015113-01', 'NCGC00015113-02', 'NCGC00015113-03', 'NCGC00015113-04', 'NCGC00093644-10', 'NCGC00162077-01', 'AS-11665', 'HY-13551', 'NCI60_001995', 'SMR000857391', 'WLN: T C666 BNJ IMR BO1 DMSW1', 'NS00008525', 'C01553', 'C75400', 'D02321', ""4'-(9-Acridinylamino)methanesulfonyl m-anisidide"", 'EN300-7481264', ""4'-(9-Acridinylamino)-methylsulfonyl-m-anisidine"", 'A918341', 'Q2784004', 'N-[4-(9-acridinylamino)-3-methoxyphenyl]methanesulfonamide;hydrochloride', 'N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide;hydrochloride', 'DB-082052', 'FT-0708980', 'AMSA;m-AMSA;CI-880;SN-11841;acridinyl anisidide', '54301-15-4', 'Amsacrine (hydrochloride)', 'Amsacrine hydrochloride', 'm-Amsa hydrochloride', 'M-Amsacrine', 'Amsacrine HCl', 'U66HX4K4CO', 'DTXSID2037186', 'NSC 141549', '4-(9-Acridinylamino)-N-(methanesulfonyl)-m-anisidine hydrochloride', 'N-(4-(Acridin-9-ylamino)-3-methoxyphenyl)methanesulfonamide hydrochloride', 'NSC-141549', 'NCGC00093644-01', '54301-15-4 (HCl)', ""Methanesulfone-m-anisidine-4'-((9-acridinyl)amino) hydrochloride"", 'Methanesulfonamide, N-(4-(9-acridinylamino)-3-methoxyphenyl)-, monohydrochloride', 'N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;hydrochloride', 'NCI-C03190', 'UNII-U66HX4K4CO', 'CCRIS 9342', ""Methanesulfone-m-anisidine-4'-[(9-acridinyl)amino] hydrochloride"", 'MFCD07799963', ""METHANESULFON-M-ANISIDIDE 4'-(9-ACRIDINYLAMINO)-,"", ""4'-(9-Acridinylamino)methanesulfon-m-aniside monohydrochloride"", ""Methanesulfon-m-anisidine, 4'-((9-acridinyl)amino)-, hydrochloride"", ""Methanesulfonyl-m-anisidine, 4'-(9-acridinylamino)-, monohydrochloride"", 'N-(4-(9-Acridinylamino)-3-methoxyphenyl)-methanesulfonamide monohydrochloride', 'N-(4-(9-Acridinylamino)-3-methoxyphenyl)methanesulfonamidemonohydrochloride', 'SCHEMBL1320825', 'acridinyl anisidide hydrochloride', 'CHEMBL1256655', 'DTXCID0017186', 'AMY33399', 'AMSACRINE HYDROCHLORIDE [MI]', 'Tox21_111212', 'Tox21_500154', 'HY-13551A', ""Methanesulfon-m-anisidide, 4'-(9-acridinylamino)-, monohydrochloride"", 'NSC141549', 's5627', 'CCG-221458', 'CS-1943', 'LP00154', 'Methansulfon-m-aniside, monohydrochloride', 'NCGC00260839-01', 'LS-14847', 'CAS-54301-15-4', 'EU-0100154', 'FT-0658261', 'A 9809', 'Amsacrine hydrochloride, >=98% (TLC), powder', 'A830090', 'SR-01000075699', 'SR-01000075699-1', 'Q27290741', ""4'-(Acridin-9-ylamino)-3'-methoxymethanesulfonanilide hydrochloride"", 'n-(4-(acridin-9-ylamino)-3-methoxyphenyl)methanesulfonamide hcl', 'm-AMSA hydrochloride;CI-880 hydrochloride;SN-11841 hydrochloride;acridinyl an', 'METHANESULFONAMIDE, N-(4-(9-ACRIDINYLAMINO)-3-METHOXYPHENYL)-, HYDROCHLORIDE (1:1)', 'N-(4-(9-ACRIDINYLAMINO)-3-METHOXYPHENYL)METHANESULFONAMIDE MONOHYDROCHLORIDE', 'AMSA hydrochloride;m-AMSA hydrochloride;CI-880 hydrochloride;SN-11841 hydrochloride;acridinyl anisidide hydrochloride', 'N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide; hydron; chloride;Amsacrine hydrochloride', 'amsacrine', 'Amsacrine (hydrochloride)', '54301-15-4']"	393.114712	2.05062	both	mcebio	pluskal_mce_1D3_C17_id
GARZMRVWLORUSR-VPRICQMDSA-N	GARZMRVWLORUSR	O=c1c(-c2cc(O)c(O)cc2)coc2c1ccc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1c(-c2cc(O)c(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3'-Hydroxypuerarin	"[""3'-Hydroxypuerarin"", '117060-54-5', 'Pueraria glycoside', ""3'-hydroxy Puerarin"", 'M7KVR1LSN0', '3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', '3-(3,4-dihydroxyphenyl)-7-hydroxy-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one', '3-hydroxy Puerarin', 'Puerariaglycoside 1', 'UNII-M7KVR1LSN0', 'SCHEMBL2399617', 'DTXSID20151700', 'HY-N1980', 'MFCD20133902', 's3260', 'ZB1874', 'AKOS030573623', '3-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-7-hydroxy-4H-benzopyran-4-one', '1ST40255', 'AC-34570', 'MS-27710', 'PD087341', 'CS-0018300', 'Q-100080', '(8-beta-d-glucopyranosyl-7-hydroxy-3-(3,4-dihydroxyphenyl)-4h-1-benzopyran-4-one)', '3-(3,4-DIHYDROXYPHENYL)-8-.BETA.-D-GLUCOPYRANOSYL-7-HYDROXY-4H-1-BENZOPYRAN-4-ONE', '4H-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-7-hydroxy-', '4H-1-BENZOPYRAN-4-ONE, 3-(3,4-DIHYDROXYPHENYL)-8-.BETA.-D-GLUCOPYRANOSYL-7-HYDROXY-', ""3'-Hydroxypuerarin"", ""3'-Hydroxypuerarin"", '117060-54-5']"	432.105647	-1.2587900000000003	both	mcebio	pluskal_mce_1D3_C17_id
SONNWYBIRXJNDC-VIFPVBQESA-N	SONNWYBIRXJNDC	CNCC(O)c1cc(O)ccc1	CNC[C@H](O)c1cc(O)ccc1	phenylephrine	['phenylephrine', 'L-Phenylephrine', '59-42-7', 'Metasynephrine', 'm-Oxedrine', 'm-Sympatol', 'Metasympatol', 'Neosynephrine', 'Mezaton', 'm-Sympathol', 'm-Synephrine', 'Metaoxedrine', 'Mesatone', 'Metaoxedrin', 'Visadron', 'Mesaton', 'Isophrin', 'Mesatonum', 'R(-)-Phenylephrine', 'Metaoxedrinum', 'Phenylephrinum', 'Fenilefrina', 'm-Methylaminoethanolphenol', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol', 'Neo-Synephrine', 'Ah-Chew', 'Isophrim', 'R(-)-Mezaton', 'Ak-dilate', '(R)-phenylephrine', 'Phenylephrine, l-', '(-)-phenylephrine', 'l-(3-Hydroxyphenyl)-N-methylethanolamine', 'Phenylephrine Minims', 'Cyclomydril', 'Hemorid', 'Fenilefrina [INN-Spanish]', 'Alcon Efrin', 'Phenylephrinum [INN-Latin]', '(R)-(-)-phenylephrine', 'Dionephrine', '(-)-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol', 'Isopto Frin', 'Phenylephrine, (r)-', 'l-1-(m-Hydroxyphenyl)-2-methylaminoethanol', 'Prefrin Liquifilm', 'CHEBI:8093', 'Meta-synephrine', '(R)-3-(1-hydroxy-2-(methylamino)ethyl)phenol', 'Duo-Medihaler', 'HSDB 3383', 'EINECS 200-424-8', 'UNII-1WS297W6MV', '1WS297W6MV', 'CCRIS 8464', 'Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-', 'Phenylephrine (INN)', 'R-PHENYLEPHRINE', 'AI3-02402', 'l-m-Hydroxy-alpha-((methylamino)methyl)benzyl alcohol', 'R-(-)-Phenylephrine', 'AB-101 (PHENYLEPHRINE)', 'l-alpha-Hydroxy-beta-methylamino-3-hydroxy-L-ethylbenzene', 'Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-', 'J8.601K', 'DTXSID9023465', 'EC 200-424-8', 'Spersaphrine', 'Dilatair', 'Doktors', 'Duration', 'Neofrin', 'Ocugestrin', 'Phenoptic', 'Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-', 'Ak-nefrin', 'I-Phrine', 'Fenilefrina (INN-Spanish)', 'PHENYLEPHRINE [INN]', 'Phenylephrinum (INN-Latin)', 'Nostril Spray Pump', 'Phenylephrine [INN:BAN]', 'Minims Phenylephrine', 'PHENYLEPHRINE (MART.)', 'PHENYLEPHRINE [MART.]', '(-)-1-(3-HYDROXYPHENYL)-2-METHYLAMINOETHANOL', 'PHENYLEPHRINE (EP IMPURITY)', 'PHENYLEPHRINE [EP IMPURITY]', 'Nostril Spray Pump Mild', 'PHENYLEPHRINE (EP MONOGRAPH)', 'PHENYLEPHRINE [EP MONOGRAPH]', 'Alconefrin Nasal Drops 12', 'Alconefrin Nasal Drops 25', 'Alconefrin Nasal Drops 50', 'Alconefrin Nasal Spray 25', 'Neo-Synephrine Nasal Drops', 'Neo-Synephrine Nasal Jelly', 'Neo-Synephrine Nasal Spray', 'Ocu-Phrin Sterile Eye Drops', '(-)-m-Oxedrine', 'Relief Eye Drops for Red Eyes', '3-((1R)-1-hydroxy-2-(methylamino)ethyl)phenol', 'Phenylephrine Minims (TN)', 'phenylene', 'Phenylephrine; (1R)-1-(3-Hydroxyphenyl)-2-(methylamino)ethanol', '1416-03-1', 'Mydfrin (Salt/Mix)', 'Nostril (Salt/Mix)', 'Prefrin (Salt/Mix)', 'Adrianol (Salt/Mix)', 'Neophryn (Salt/Mix)', 'Biomydrin (Salt/Mix)', 'Spectrum_001101', 'Ak-dilate (Salt/Mix)', 'Ak-nefrin (Salt/Mix)', 'Alcon efrin (Salt/Mix)', 'Spectrum2_001280', 'Spectrum3_000770', 'Spectrum4_000967', 'Spectrum5_001411', 'Lopac-P-6126', 'PHENYLEPHRINE [MI]', 'L-PhenylephrinePhenylephrine', 'SCHEMBL4711', 'CHEMBL1215', 'PHENYLEPHRINE [HSDB]', 'Lopac0_000920', 'BSPBio_002420', 'GTPL485', 'KBioGR_001313', 'KBioSS_001581', 'PHENYLEPHRINE [VANDF]', 'BIDD:GT0157', 'DivK1c_000597', 'SPBio_001280', 'Benzyl alcohol, m-hydroxy-.alpha.-((methylamino)methyl)-, (-)-', 'PHENYLEPHRINE [WHO-DD]', '(R)-2-Hydroxy-2-(3-hydroxyphenyl)-N-methylethylamine', 'component of Entex (Salt/Mix)', 'DTXCID903465', 'component of Relief (Salt/Mix)', 'component of Comhist (Salt/Mix)', 'component of Demazin (Salt/Mix)', 'KBio1_000597', 'KBio2_001581', 'KBio2_004149', 'KBio2_006717', 'KBio3_001640', 'C01CA06', 'R01AA04', 'R01AB01', 'R01BA03', 'S01FB01', 'S01GA05', 'component of Vasosulf (Salt/Mix)', 'component of Zincfrin (Salt/Mix)', 'NINDS_000597', 'component of Cerose dm (Salt/Mix)', 'component of Prefrin-a (Salt/Mix)', 'HY-B0769', 'component of Cyclomydril (Salt/Mix)', 'BDBM50067212', 'MFCD00044749', 'Neo-Synephrine Pediatric Nasal Drops', 'PDSP1_001108', 'PDSP2_001092', 'component of Decongestant (Salt/Mix)', 'component of Dristan cold (Salt/Mix)', 'AKOS006282042', 'CCG-205002', 'CS-6187', 'DB00388', 'SDCCGSBI-0050895.P005', 'component of Histalet forte (Salt/Mix)', 'component of Ru-tuss liquid (Salt/Mix)', 'IDI1_000597', 'component of Ru-tuss tablets (Salt/Mix)', 'NCGC00015825-01', 'NCGC00015825-02', 'NCGC00024257-03', 'NCGC00024257-05', 'NCGC00024257-06', 'NCGC00024257-07', 'NCGC00024257-19', '(R)-(-)-Phenylephrine; L-Phenylephrine', 'AM100999', 'AS-13635', 'component of Hycomine compound (Salt/Mix)', 'SBI-0050895.P004', 'component of Dristan nasal mist (Salt/Mix)', 'NS00008779', 'P0395', '3-[(1R)-1-hydroxy-2-methylaminoethyl]phenol', 'C07441', 'D08365', 'EN300-160202', 'AB00053522_11', 'AB00053522_12', '3-[1-Hydroxy-2-(methylamino)ethyl]phenol, (R)-', 'A832309', 'AT-057/40243664', 'Q421910', 'Q-201560', '(-)-m-Hydroxy-.alpha.-(methylaminomethyl)benzyl alcohol', 'l-m-Hydroxy-.alpha.-((methylamino)methyl)benzyl alcohol', 'Z1198723489', '(R)-3-Hydroxy-.alpha.-[(methylamino)methyl]benzenemethanol', '(-)-3 HYDROXY-alpha-((METHYLAMINO)METHYL)BENZENEMETHANOL', '(alphar)-3-hydroxy-alpha-[(methylamino)methyl]benzenemethanol', '3-[(1R)-1-Hydroxy-2-(methylamino)ethyl]phenol, AldrichCPR', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;L-Phenylephrine', 'l-.alpha.-Hydroxy-.beta.-methylamino-3-hydroxy-l-ethylbenzene', '(-)-3 HYDROXY-.ALPHA.-((METHYLAMINO)METHYL)BENZENEMETHANOL', 'Benzenemethanol, 3-hydroxy-a-[(methylamino)methyl]-, (.alpha.R)-', '1228015-39-1', 'Mydfrin', 'Neophryn', 'Adrianol', 'Prefrin', 'Rhinall', 'Phenylephrine HCI', '(-)- m-Hydroxy-a-[(methylamino)methyl]benzyl alcohol hydrochloride', '61-76-7', 'Phenylephrine (hydrochloride)', 'PHENYLEPHRINE HYDROCHLORIDE', 'Phenylephrine HCl', 'Biomydrin', 'Nostril', '(R)-Phenylephrine hydrochloride', 'L-PHENYLEPHRINE HYDROCHLORIDE', '(R)-(-)-Phenylephrine hydrochloride', 'Phenylephrine.HCl', 'Metaoxedrine chloride', 'Vazculep', '(-)-Phenylephrine hydrochloride', 'NCI-C55641', 'Efricel', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride', '(R)-3-(1-Hydroxy-2-(methylamino)ethyl)phenol hydrochloride', 'Afrin 4 Hour Nasal Spray', 'NSC-757273', '04JA59TNSJ', 'MLS000069696', 'DTXSID3021142', 'NCGC00024257-04', 'Neosympatol', 'Synethenate', 'Almefrin', 'Consdrin', 'Emagrin', 'Fenilfar', 'Histabid', 'Idrianol', 'Lexatol', 'Oftalfrine', 'Phenistan', 'Pyristan', 'SMR000058497', 'Stanephrin', 'Sucraphen', 'Synasal', 'Fenox', 'meta-Sympatol', 'Alcon-efrin', '(R)-(-)-1-(3-Hydroxyphenyl)-2-methylaminoethanol hydrochloride', '[(2R)-2-Hydroxy-2-(3-hydroxyphenyl)ethyl]-methylazanium;chloride', 'OP-Isophrin', 'Neo-Synesin 1', 'Neooxedrine chloride', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride', 'DTXCID301142', 'Consdrin hydrochloride', 'Isophrin hydrochloride', 'Vasosulf', 'Relief', 'Metaoxedrine hydrochloride', 'Neosynephrine hydrochloride', 'Sudafed PE', 'CHEBI:8094', 'Op-Isophrin-Z', 'CAS-61-76-7', 'meta-Synephrine hydrochloride', 'CCRIS 219', 'Levophenylephrine hydrochloride', '(R)-(-)-Phenylephrine (hydrochloride)', 'Phenylephrine hydrochloride, l-', 'R-(-)-m-Synephrine hydrochloride', 'D-(-)-Phenylephrine hydrochloride', 'EINECS 200-517-3', 'UNII-04JA59TNSJ', 'm-Methylaminoethanolphenol hydrochloride', 'Benzedrex Nasal Spray, Regular', 'SR-01000075286', 'MFCD00012605', 'Phenylephrine hydrochloride [USP:JAN]', 'Vicks Sinex Vapospray', 'Neo-Synephrine (TN)', 'l-1-(m-Hydroxyphenyl)-2-methyl-aminoethanol hydrochloride', 'Vicks Sinex Nasal Spray', '1-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol hydrochloride', 'Opera_ID_1786', '(-)-m-Hydroxy-alpha-((methylamino)methyl)benzyl alcohol hydrochloride', '(R)-3-Hydroxy-alpha-((methylamino)methyl)benzenemethanol hydrochloride', '(-)-alpha-Hydroxy-beta-(methylamino)ethyl-alpha-(3-hydroxybenzene) hydrochloride', 'Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, hydrochloride, (-)-', 'EC 200-517-3', 'SCHEMBL24654', 'MLS006012005', 'SPECTRUM1500483', 'Phenylephrine hydrochloride,(S)', 'CHEMBL1200339', 'L(-)-Phenylephrine hydrochloride', 'HMS1920H08', 'Pharmakon1600-01500483', 'BCP23410', 'HY-B0471', 'Tox21_110897', 'Tox21_201261', 'Tox21_302846', 'Tox21_500920', 'CCG-39113', 'NSC757273', 's2569', 'AKOS022190146', 'Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, hydrochloride (R)-', 'Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, hydrochloride, (-)-', 'Tox21_110897_1', 'LP00920', 'NSC 757273', 'Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, hydrochloride, (alphaR)-', 'Phenylephrine hydrochloride (JP17/USP)', 'PHENYLEPHRINE HYDROCHLORIDE [MI]', 'NCGC00024257-08', 'NCGC00094231-01', 'NCGC00256496-01', 'NCGC00258813-01', 'NCGC00261605-01', 'PHENYLEPHRINE HYDROCHLORIDE [JAN]', 'BP166231', 'BCP0726000237', 'PHENYLEPHRINE HYDROCHLORIDE [MART.]', 'PHENYLEPHRINE HYDROCHLORIDE [VANDF]', 'PHENYLEPHRINE HYDROCHLORIDE [USP-RS]', 'PHENYLEPHRINE HYDROCHLORIDE [WHO-DD]', '(R)-(-)-Phenylephrine hydrochloride, powder', 'EU-0100920', 'P0398', 'SW219446-1', 'VU0239753-6', 'D00511', 'D70603', 'P 6126', 'PHENYLEPHRINE HYDROCHLORIDE [ORANGE BOOK]', 'A833410', 'PHENYLEPHRINE HYDROCHLORIDE [EP MONOGRAPH]', 'PHENYLEPHRINE HYDROCHLORIDE [USP MONOGRAPH]', 'OMIDRIA COMPONENT PHENYLEPHRINE HYDROCHLORIDE', 'Q-201561', 'SR-01000075286-1', 'PHENYLEPHRINE HYDROCHLORIDE COMPONENT OF OMIDRIA', 'PREFRIN-A COMPONENT PHENYLEPHRINE HYDROCHLORIDE', 'Q27107758', '(R)-(-)-Phenylephrine hydrochloride, analytical standard', 'CYCLOMYDRIL COMPONENT PHENYLEPHRINE HYDROCHLORIDE', 'PHENERGAN VC COMPONENT PHENYLEPHRINE HYDROCHLORIDE', 'PHENYLEPHRINE HYDROCHLORIDE COMPONENT OF PREFRIN-A', 'PHERAZINE VC COMPONENT PHENYLEPHRINE HYDROCHLORIDE', 'PHENYLEPHRINE HYDROCHLORIDE COMPONENT OF CYCLOMYDRIL', 'PHENYLEPHRINE HYDROCHLORIDE COMPONENT OF PHENERGAN VC', 'PHENYLEPHRINE HYDROCHLORIDE COMPONENT OF PHERAZINE VC', 'PROMETHAZINE VC COMPONENT PHENYLEPHRINE HYDROCHLORIDE', 'PHENYLEPHRINE HYDROCHLORIDE COMPONENT OF PROMETHAZINE VC', '(R)-(-)-Phenylephrine hydrochloride, tested according to Ph.Eur.', 'ADVIL CONGESTION RELIEF COMPONENT PHENYLEPHRINE HYDROCHLORIDE', 'Benzenemethanol, 3-hydroxy-a-[(methylamino)methyl]-, hydrochloride,(aR)-', 'PHENYLEPHRINE HYDROCHLORIDE COMPONENT OF ADVIL CONGESTION RELIEF', 'Phenylephrine hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Phenylephrine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(-)-M-HYDROXY-.ALPHA.-((METHYLAMINO)METHYL)BENZYL ALCOHOL HYDROCHLORIDE', 'BENZENEMETHANOL, 3-HYDROXY-.ALPHA.-((METHYLAMINO)METHYL)-, HYDROCHLORIDE (R)-', 'Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, hydrochloride (1:1), (alphaR)-', 'Phenylephrine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Phenylephrine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Phenylephrine hydrochloride for peak identification, European Pharmacopoeia (EP) Reference Standard', '(R)-(-)-Phenylephrine (hydrochloride); L-Phenylephrine (hydrochloride)', 'phenylephrine', 'Phenylephrine (hydrochloride)', '61-76-7']	167.094629	0.1278799999999999	positive	mcebio	pluskal_mce_1D3_C17_id
MPDGHEJMBKOTSU-YKLVYJNSSA-N	MPDGHEJMBKOTSU	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	enoxolone	['enoxolone', '471-53-4', 'Glycyrrhetic acid', 'Uralenic acid', 'GLYCYRRHETINIC ACID', '18-beta-Glycyrrhetinic acid', '18beta-Glycyrrhetinic acid', 'Rhetinic Acid', 'Glycyrrhetin', 'Biosone', 'alpha-Glycyrrhetinic acid', '18|A-Glycyrrhetinic acid', 'Enoxolona', 'Enoxolonum', 'Arthrodont', 'Jintan', '3beta-Hydroxy-11-oxoolean-12-en-30-oic acid', '18-beta-Glycyrrhetic acid', 'CCRIS 3962', '18beta-Glycyrrhetic acid', 'EINECS 207-444-6', 'UNII-P540XA09DR', 'NSC 35347', 'NSC-35347', 'Glycyrrhetinate', '18 beta-Glycyrrhetintic Acid', '3-Glycyrrhetinic acid', 'BRN 2229654', 'P540XA09DR', 'DTXSID9020669', 'CHEBI:30853', 'MFCD00003706', '3-beta-Hydroxy-11-oxoolean-12-en-30-oic acid', 'Glycyrrhetinic acid [JAN]', 'beta-Glycyrrhetinic acid', 'DTXCID50669', 'MLS000028748', 'CHEMBL230006', 'Enoxolone (INN)', '4-10-00-03775 (Beilstein Handbook Reference)', 'Olean-12-en-30-oic acid, 3beta-hydroxy-11-oxo-', 'Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-', 'NCGC00017244-03', '(3beta,20beta)-3-Hydroxy-11-oxo-olean-12-en-29-oic acid', 'Glyciram', 'SMR000058239', 'ENOXOLONE [INN]', 'ENOXOLONE (MART.)', 'ENOXOLONE [MART.]', 'Glycyrrhetinic acid (JAN)', 'ENOXOLONE (EP IMPURITY)', 'ENOXOLONE [EP IMPURITY]', 'ENOXOLONE (EP MONOGRAPH)', 'ENOXOLONE [EP MONOGRAPH]', '(3beta,5beta,14beta)-3-Hydroxy-11-Oxoolean-12-En-29-Oic Acid', '3beta-Hydroxy-11-oxo-18beta,20beta-olean-12-en-29-oic acid', 'Enoxolonum [INN-Latin]', 'Enoxolona [INN-Spanish]', 'Acid, Rhetinic', 'Acid, Uralenic', 'GlycyrrhetinicAcid', '1449-05-4', 'Acid, Glycyrrhetic', 'Enoxolone [INN:BAN:DCF]', 'CAS-471-53-4', 'Acid, Glycyrrhetinic', 'SR-01000721867', '(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid', 'Enoloxone', 'Hidermart', 'Enoxolone (Glycyrrhetinic acid)', 'NSC-35350', 'Hidermart (TN)', 'NCGC00181115-01', 'CBW', '18-Glycyrrhetinic acid', 'ENOXOLONE [MI]', 'Enoxolone (Glycyrrhetin)', 'Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3beta,20beta)-', 'Opera_ID_1048', 'ENOXOLONE [WHO-DD]', 'SCHEMBL18540', '(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid', 'MLS001146949', 'MLS002207101', 'Enoxolone, Glycyrrhetinic acid', '(3beta)-3-hydroxy-11-oxoolean-12-en-30-oic acid', '18 beta -Glycyrrhetinic Acid', 'BX-1', 'GTPL11264', 'D03AX10', 'STX-352', 'CHEBI: 30853', 'MPDGHEJMBKOTSU-YKLVYJNSSA-N', '18beta-Glycyrrhetinic acid, 97%', 'GLYCYRRHETINIC ACID [INCI]', 'HMS2233P23', 'HY-N0180', 'Tox21_110804', 'Tox21_112726', 'Tox21_200799', 'BDBM50233538', 's2296', 'AKOS015960428', 'AKOS016036757', 'HMDB: 0011628', 'AC-1925', 'AC-8906', 'CCG-208506', 'CS-W020624', 'DB13089', 'GM-1658', 'KS-1262', 'LMPR0106150014', 'Enoxolone 100 microg/mL in Acetonitrile', 'Glycyrrhetin ;18beta Glycyrrhetinic acid', 'NCGC00017244-04', 'NCGC00017244-06', 'NCGC00017244-16', 'NCGC00017244-20', 'NCGC00142473-03', 'NCGC00258353-01', '(5S,8S,15S,18S,1R,2R,10R,14R,20R)-18-hydroxy-1,2,5,8,15,19,19-heptamethyl-13-o xopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-11-ene-8-carboxylic acid', '107420-91-7', '1ST40366', 'G0149', 'NS00000590', '3beta-hydroxy-11-oxoolean-12-en-29-oic acid', 'C02283', 'D00156', 'S00284', 'Enoxolone (synonym: 18ss--Glycyrrhetinic acid)', 'A827163', '(3?)-3-Hydroxy-11-oxoolean-12-en-30-oic acid', '18beta-Glycyrrhetinic acid, purum, >=97.0% (T)', 'Q-201057', 'Q5948038', 'SR-01000721867-3', 'SR-01000721867-4', 'SR-01000721867-5', 'SR-01000721867-6', 'BRD-K96137854-001-17-1', '(3beta,20beta)-3-Hydroxy-11-oxoolean-12-en-29-oic acid', '3ss-Hydroxy-11-oxo-18ss,20ss-olean-12-en-29-oic acid', 'Enoxolone, European Pharmacopoeia (EP) Reference Standard', '(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;Enoxolone', '(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylicacid', '15301-63-0', 'Enoxolone; 18beta-Glycyrrhetinic acid;  3?-Hydroxy-11-oxo-18?,20?-olean-12-en-29-oic acid', '18b-Glycyrrhetinic acid', '18β-Glycyrrhetinic acid', 'enoxolone', '18β-Glycyrrhetinic acid', '471-53-4']	470.33961	6.412600000000007	missing	mcebio	pluskal_mce_1D3_C17_id
ZFRKQXVRDFCRJG-UHFFFAOYSA-N	ZFRKQXVRDFCRJG	Cc1c[nH]c2ccccc12	Cc1c[nH]c2ccccc12	3-METHYLINDOLE	['3-METHYLINDOLE', '3-Methyl-1H-indole', 'Skatole', '83-34-1', 'Scatole', 'Skatol', '1H-Indole, 3-methyl-', 'beta-Methylindole', 'Indole, 3-methyl-', '3-MI', '3-methyl indole', '3-Methyl-4,5-benzopyrrole', 'FEMA No. 3019', 'CCRIS 8961', 'NSC 122024', 'HSDB 3511', 'EINECS 201-471-7', '.beta.-Methylindole', 'UNII-9W945B5H7R', 'SKATOLUM', 'CHEBI:9171', 'DTXSID8021775', 'AI3-24372', '9W945B5H7R', 'MFCD00005627', 'NSC-122024', 'DTXCID601775', '3-methylindole (skatole)', 'NCGC00167540-01', 'Skatole, >=98%', '3 Methylindole', 'CAS-83-34-1', 'SMR000677925', 'b-Methylindole', '3-methyl-indole', '3-methyl-1H-indol', '16alpha-Hydroxycortisol', 'SKATOLUM [HPUS]', '3-Methylindole, 98%', 'SKATOLE [FHFI]', 'SKATOLE [MI]', 'bmse000516', 'SCHEMBL5396', 'MLS001332537', 'MLS001332538', 'WLN: T56 BMJ D1', '3-METHYLINDOLE [HSDB]', 'CHEMBL1329793', 'HMS2233B05', 'HMS3371O13', '3-Methylindole, analytical standard', 'BCP00912', 'Tox21_112537', 'AM1199', 'NSC122024', 's4959', 'STK033388', 'AKOS005254880', 'Tox21_112537_1', 'CCG-214598', 'CG-0502', 'CS-W007355', 'HY-W007355', 'SB14956', 'NCGC00167540-03', 'AC-13010', 'DB-011225', 'M0347', 'NS00013192', 'EN300-41009', 'N-TERT-BUTYLBENZENESULFINIMIDOYLCHLORIDE', 'A15835', 'C08313', 'M-3898', 'P10013', 'AP-065/40182778', 'Q412281', 'BRD-K73824630-001-03-2', 'Z415653134', 'InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H', '3-?Methylindole', 'ACT03544', 'FT-0616165', '3-Methylindole; 3-Methyl-1H-indole', '3-METHYLINDOLE', 'Skatole', '83-34-1']	131.073499	1.99319	missing	mcebio	pluskal_mce_1D3_C17_id
GKRBWXABVALDGQ-GCELSKRESA-N	GKRBWXABVALDGQ	CC1OC(OCC2OC(OCCc3cc(O)c(O)cc3)C(O)C(OC(=O)C=Cc3cc(O)c(O)cc3)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Forsythoside I	['Forsythoside I', 'Isoforsythiaside', '1177581-50-8', '1357910-26-9', '[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate', 'ACon1_001686', 'HY-N5042', 'MFCD32645094', 'AKOS037514702', 'NCGC00180246-01', 'MS-30811', '1ST156851', 'CS-0032163', 'D85071', 'A903917', 'A903918', '(2R,3R,4S,5R,6R)-2-(3,4-Dihydroxyphenethoxy)-3,5-dihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-4-yl (E)-3-(3,4-dihydroxyphenyl)acrylate', 'Isoforsythoside A', 'MFCD26967853', 'Forsythoside I', 'Forsythoside I', '1177581-50-8']	624.20542	-2.9749599999999954	both	mcebio	pluskal_mce_1D3_C17_id
LJVAJPDWBABPEJ-PNUFFHFMSA-N	LJVAJPDWBABPEJ	CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cnccc4)c3)C(=O)OC12C	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cnccc4)c3)C(=O)O[C@]12C	Telithromycin	['Telithromycin', 'Ketek', '191114-48-4', 'HMR3647', 'Levviax', 'HMR 3647', 'HMR-3647', 'UNII-KI8H7H19WL', 'KI8H7H19WL', 'DTXSID3046455', 'HSDB 7359', 'RU-66647', 'NSC-758940', '2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone, 4-ethyloctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]-10-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-', 'DTXCID1026455', 'NSC 758940', 'RU66647', 'TELITHROMYCIN (MART.)', 'TELITHROMYCIN [MART.]', 'RU 66647', 'Erythromycin, 3-de((2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-11,12-dideoxy-6-O-methyl-3-oxo-12,11-(oxycarbonyl((4-(4-(3-pyridinyl)-1H-imidazol-1-yl)butyl)imino))-', 'CAS-191114-48-4', 'telithromycine', 'telithromycinum', 'telitromicina', 'Telithromycin [USAN:INN:BAN]', 'NCGC00164575-01', 'Telithromycin (Ketek)?', 'TELITHROMYCIN [MI]', 'TELITHROMYCIN [INN]', 'TELITHROMYCIN [JAN]', 'SCHEMBL5100', 'CHEMBL1136', 'TELITHROMYCIN [HSDB]', 'TELITHROMYCIN [USAN]', 'TELITHROMYCIN [VANDF]', 'TELITHROMYCIN [WHO-DD]', 'TELITHROMYCIN [EMA EPAR]', 'CHEBI:29688', 'J01FA15', 'TELITHROMYCIN [ORANGE BOOK]', 'HY-A0062', 'Tox21_111454', 'Tox21_112203', 'BDBM50378137', 'DB00976', 'HMR-3647;RU-66647', '11,12-Dideoxy-3-des(2,6-dideoxy-3-C,3-O-dimethyl-alpha-L-altropyranosyloxy)-6-O-methyl-3-oxo-12,11-(oxycarbonylimino)-N11-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]erythromycin A', 'Q2736135', '(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone', '(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone', '(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-((2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(4-(4-pyridin-3-ylimidazol-1-yl)butyl)-3,17-dioxa-15-azabicyclo(12.3.0)heptadecane-4,6,12,16-tetrone', '(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-(4-(4-(pyridin-3-yl)-1H-imidazol-1-yl)butyl)-10-((3,4,6-trideoxy-3-(dimethylamino)-b-d-xylo-hexopyranosyl)oxy)octahydro-2H-oxacyclotetradecino(4,3-d)oxazole-2,6,8,14(1H,7H,9H)-tetrone', '(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside', '3-De((2,6-didexyl-3-C-methyl-3-O-methyl-alpha-L-ribohexopyranosyl)oxy)-11,12-dideoxy-6-O-methyl-3-oxo-12,11-(oxycarbonyl((4-(4-(3-pyridinyl)-1H-imidazol-1-yl)butyl)imino))erythromycin', 'Erythromycin, 3-de[(2,6-dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-11,12-dideoxy-6-O-methyl-3-oxo-12,11-[oxycarbonyl[[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]imino]]-', 'ERYTHROMYCIN,3-DE((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)OXY)-11,12-DIDEOXY-6-O-METHYL-3-OXO-12,11-(OXYCARBONYL((4-(4-(3-PYRIDINYL)-1H-IMIDAZOL-1-YL)BUTYL)IMINO)-', 'ERYTHROMYCIN,3-DE((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-alpha-L-RIBO-HEXOPYRANOSYL)OXY)-11,12-DIDEOXY-6-O-METHYL-3-OXO-12,11-(OXYCARBONYL((4-(4-(3-PYRIDINYL)-1H-IMIDAZOL-1-YL)BUTYL)IMINO)-', 'HMR3647;RU66647', 'MFCD00943561', 'HMR3647; RU66647', 'Telithromycin', 'Telithromycin', '191114-48-4']	811.473143	4.549180000000005	negative	mcebio	pluskal_mce_1D3_C17_id
JZCPYUJPEARBJL-UHFFFAOYSA-N	JZCPYUJPEARBJL	Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1	Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1	Rimonabant	['Rimonabant', '168273-06-1', 'Acomplia', 'Zimulti', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide', 'SR141716', 'Rimoslim', 'SR 141716', 'SR141716A', 'Rimonabant free base', 'SR-141716A', 'A 281', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide', 'SR-141716', 'RML78EN3XE', 'CHEMBL111', 'Rimonabant(SR141716)', 'Rimonabant (SR141716)', 'DTXSID3046453', 'CHEBI:34967', 'NCGC00164572-01', 'SR-14171', '[3H]SR141716A', '158681-13-1 (HCl)', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-piperidinopyrazole-3-carboxamide', '5-(4-CHLOROPHENYL)-1-(2,4-DICHLOROPHENYL)-4-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID PIPERIDIN-1-YLAMIDE', 'DTXCID1026453', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidino-1H-pyrazole-3-carboxamide', 'Acomplia (TN)', 'Rimonabant [INN]', 'SMR003500713', 'CAS-168273-06-1', 'UNII-RML78EN3XE', 'Rimonabant (JAN/USAN/INN)', 'Rimonabant [USAN:INN:JAN]', '5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide', 'Rimonabant- Bio-X', '1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-', 'SR141,716A', 'RIMONABANT [MI]', 'RIMONABANT [JAN]', '1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-, monohydrochloride', 'Rimonabant - from sample', 'RIMONABANT [USAN]', 'RIMONABANT [MART.]', '5-(p-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidinopyrazole-3-carboxamide', 'RIMONABANT [WHO-DD]', 'SCHEMBL38637', 'GTPL743', 'MLS004774043', 'MLS006011772', 'RIMONABANT [EMA EPAR]', 'BDBM21278', 'EX-A688', 'HMS3604M05', 'HMS3657O15', 'BCP07803', 'Tox21_112200', 'AC-731', 'BBL030198', 'MFCD04034714', 'NSC791533', 's3021', 'STK642500', 'AKOS005266728', 'Tox21_112200_1', 'AM84578', 'CCG-269385', 'CS-0645', 'DB06155', 'NSC-791533', 'SB19549', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide', 'NCGC00164572-02', 'AS-37280', 'BR164345', 'HY-14136', 'AC-163720', 'DB-011649', 'NS00004141', 'R0205', 'SW220167-1', 'D05731', 'AB01566860_01', 'EN300-7382474', 'A810956', 'L000572', 'Q412529', 'SR-01000884001', 'J-010440', 'SR-01000884001-1', '(N-(Piperidin-1-yl)-5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidinyl)-3-pyrazolecarboxamide', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-pyrazole-3-carboxamide', 'N-piperidino-5-(4-chlorophenyl)-1(2,4-dichlorophenyl)-4-methyl-pyrazole-3-carboxamide', 'N-piperidino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-pyrazolecarboxamide', '5-(4-Chlorophenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide', 'AY6', '[3H]RIMONABANT', 'FT-0631194', '1H-Pyrazole-3-carboxamide,5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-', '158681-13-1', 'Rimonabant (Hydrochloride)', 'Rimonabant hydrochloride', 'Rimonabant HCl', 'SR 141716A', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide hydrochloride', '5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide monohydrochloride', 'Rimonabant-d10Hydrochloride', 'HL0V2LQZ09', 'SR 141716A (Hydrochloride)', 'N-(Piperidin-1-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide hydrochloride', 'CHEMBL558598', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride', 'UNII-HL0V2LQZ09', 'SR 151716A', 'SR 141716 hydrochloride', 'MLS003899191', 'Rimonabant hydrochloride- Bio-X', 'DTXSID20166495', 'BCP12988', 'MFCD00934884', 'RIMONABANT HYDROCHLORIDE [MI]', 'AKOS015951279', 'AC-9539', 'CS-0707', 'KS-1154', '5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylicacidpiperidin-1-ylam', 'BR164347', 'DA-43933', 'HY-14137', 'SMR002543364', 'Rimonabant hydrochloride, >=98% (HPLC)', 'A3503', 'FT-0660902', 'J-009519', 'Q27279980', '1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-, hydrochloride (1:1)', '1H-Pyrazole-3-carboxamide,5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-,hydrochloride', '5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide hydrochloride', '5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamidemonohydrochloride', 'rimonabant hydrochloride;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-1-piperidinyl-1h-pyrazole-3-carboxamide monohydrochloride', 'Rimonabant', 'Rimonabant (Hydrochloride)', '158681-13-1']	462.078094	5.259170000000005	positive	mcebio	pluskal_mce_1D3_C17_id
KALIKXMQWFLZKB-CQSZACIVSA-N	KALIKXMQWFLZKB	CCN1CC2(CCN(CCc3c(F)ccc(F)c3)CC2)OC(C)C1=O	CCN1CC2(CCN(CCc3c(F)ccc(F)c3)CC2)O[C@H](C)C1=O	EST73502	['EST73502', 'est-73502', 'CHEMBL4781352', '1838622-25-5', 'EST73502 hydrochloride', '2307458-82-6', 'EST73502 HCl', 'SCHEMBL17317291', 'GTPL12777', 'EX-A4708', 'BDBM50548568', 'AKOS040757088', 'compound 14u [PMID: 33064947]', 'TS-08920', 'HY-134189', 'CS-0138722', '2535970-65-9', 'EST73502 (hydrochloride)', 'EST73502 (monohydrochloride)', 'EX-A4707', 'HY-134189A', 'MS-26458', 'CS-0143090', '(2R)-9-[2-(2,5-difluorophenyl)ethyl]-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride', 'EST73502', 'EST73502 (hydrochloride)', '2535970-65-9']	352.196235	2.5543900000000006	positive	mcebio	pluskal_mce_1D3_C17_id
WLJNZVDCPSBLRP-UHFFFAOYSA-N	WLJNZVDCPSBLRP	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	PAMOIC ACID	"['PAMOIC ACID', '130-85-8', 'Embonic acid', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)"", 'Pamosaeure', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-"", 'NSC30188', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid', 'MFCD00004079', 'NSC-30188', ""1,1'-Methylene-bis(2-hydroxy-3-naphthoic acid)"", '7RRQ8QZ38N', 'CHEMBL177880', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-"", 'DTXSID9048984', 'CHEBI:50186', ""2-Naphthoic acid, 4,4'-methylenebis(3-hydroxy-"", 'NCGC00013369-03', ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)"", ""4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)"", '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid', 'SMR000544945', ""2-Naphthoic acid,4'-methylenebis[3-hydroxy-"", 'C23H16O6', 'EINECS 204-998-0', 'NSC 30188', 'UNII-7RRQ8QZ38N', ""2-Naphthalenecarboxylic acid,4'-methylenebis[3-hydroxy-"", 'BRN 0901319', 'Embonicacid', 'Pamoic acid 98+% (HPLC)', ""4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylic acid)"", 'AI3-14604', ""4,4'-methylenedi(3-hydroxy-2-naphthoic acid)"", ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure"", 'JBR', 'Pamoic Acid,(S)', ""3,3'-Dihydroxy-4,4'-methylenedi(2-naphthoic acid)"", 'Embonic acid, 98%', ""1,1'-Dinaphthylmethan-2,2'-dihydroxy-3,3'-dicarbonsaeure"", 'Embonic acid, Pamoic acid', 'PAMOIC ACID [MI]', 'SCHEMBL5721', 'NCIStruc1_001097', 'NCIStruc2_001188', 'Oprea1_344667', '4-10-00-02362 (Beilstein Handbook Reference)', 'cid_25096', 'MLS004773913', 'MLS006011716', 'PAMOIC ACID [USP-RS]', 'PAMOIC ACID [WHO-DD]', 'GTPL2920', 'DTXCID9028910', 'BDBM38549', 'HMS3749I13', 'Pamoic acid, >=97.0% (T)', 'AMY13635', 'BCP17325', 'CS-B1767', 'NCI30188', 'NSC40132', 'Tox21_113446', 'AC8068', 'CCG-37117', 'NCGC00013369', 'NSC-40132', 'AKOS002347371', 'HY-W008613', 'KS-5172', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid', 'NCGC00013369-02', 'NCGC00096485-01', 'NCGC00096485-02', 'CAS-130-85-8', 'NCI60_002537', 'SY038966', 'FT-0631761', 'NS00005701', 'P0761', 'A806156', 'L019618', 'Q411413', 'W-108343', '4,4?-METHYLENEBIS(3-HYDROXY-2-NAPHTHOIC ACID)', ""2,2'-Dihydroxy-1,1'-dinaphthylmethane-3,3'-dicarboxylic acid"", 'Pamoic acid, United States Pharmacopeia (USP) Reference Standard', '4,4 inverted exclamation mark -Methylenebis(3-hydroxy-2-naphthoic Acid)', 'Pamoic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '108626-78-4', '4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]ethanol', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy]ethanol', '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol', 'STK793148', 'DB-014958', 'DS-005180', ""4,4'-methanediylbis(3-hydroxynaphthalene-2-carboxylic acid)"", '6640-22-8', 'Pamoic acid (disodium)', 'pamoic acid disodium', 'AKOS015964708', 'CS-W011623', 'HY-W010907', 'PAMOIC ACID', 'Pamoic acid (disodium)', '6640-22-8']"	388.094688	2.3909000000000007	negative	mcebio	pluskal_mce_1D3_C18_id
IIRWNGPLJQXWFJ-KRWDZBQOSA-N	IIRWNGPLJQXWFJ	NCC(O)(c1ccc(Cl)cc1)c1ccc(-c2c[nH]nc2)cc1	NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2c[nH]nc2)cc1	1056901-62-2	['1056901-62-2', 'AT13148', 'AT-13148', '(S)-1-(4-(1H-Pyrazol-4-yl)phenyl)-2-amino-1-(4-chlorophenyl)ethanol', 'UNII-A49037RP1E', '(1S)-2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol', 'A49037RP1E', '(+)-(S)-2-Amino-1-(4-chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethanol', 'Benzenemethanol, alpha-(aminomethyl)-alpha-(4-chlorophenyl)-4-(1H-pyrazol-4-yl)-, (alphaS)-', 'RKD', 'SCHEMBL851471', 'CHEMBL3544960', 'BCP08961', 'EX-A1797', 'BDBM50242733', 'MFCD25976789', 'NSC771650', 'NSC799337', 's7563', 'AKOS024258899', 'CCG-267617', 'CS-3136', 'NSC-771650', 'NSC-799337', 'SB16880', 'NCGC00386423-03', 'AC-32943', 'AS-35164', 'AT 13148', 'HY-16071', 'A895961', 'Q27273616', 'Z2685929061', '(S)-1-(4-(1H-pyrazol-4-yl)phenyl)-2-amino-1-(4-chlorophenyl)ethan-1-ol', '(s)-2-amino-1-(4-chloro-phenyl)-1-[4-(1h-pyrazol-4-yl)-phenyl]-ethanol', '(S)-1-(4-(1H-Pyrazol-4-yl)phenyl)-2-amino-1-(4-chlorophenyl)ethanol; SCHEMBL851471', 'BENZENEMETHANOL, .ALPHA.-(AMINOMETHYL)-.ALPHA.-(4-CHLOROPHENYL)-4-(1H-PYRAZOL-4-YL)-, (.ALPHA.S)-', '1056901-62-2', 'AT13148', '1056901-62-2']	313.09819	2.4352600000000004	positive	mcebio	pluskal_mce_1D3_C18_id
OYHQOLUKZRVURQ-HZJYTTRNSA-N	OYHQOLUKZRVURQ	CCCCCC=CCC=CCCCCCCCC(=O)O	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	linoleic acid	['linoleic acid', '60-33-3', 'Linolic acid', '(9Z,12Z)-octadeca-9,12-dienoic acid', 'Telfairic acid', 'cis,cis-Linoleic acid', 'Linoleate', '9,12-Linoleic acid', 'Emersol 315', 'cis,cis-9,12-Octadecadienoic acid', 'Unifac 6550', '9Z,12Z-Linoleic acid', 'cis-9,cis-12-Octadecadienoic acid', 'Emersol 310', '(Z,Z)-9,12-Octadecadienoic acid', 'Extra Linoleic 90', '9Z,12Z-octadecadienoic acid', '9-cis,12-cis-Linoleic acid', 'all-cis-9,12-Octadecadienoic acid', 'acide linoleique', 'Linoleic', 'acido linoleico', 'Leinoleic acid', '9,12-Octadecadienoic acid (9Z,12Z)-', '9-cis,12-cis-Octadecadienoic acid', 'alpha-Linoleic acid', 'Ronacare asc 3', '(9Z,12Z)-Octadecadienoic acid', 'acide cis-linoleique', 'Linoleic acid, pure', 'CCRIS 650', '9,12-Octadecadienoic acid (Z,Z)-', '9,12-Octadecadienoic acid', 'CHEBI:17351', 'HSDB 5200', 'UNII-9KJL21T0QJ', 'cis-delta9,12-Octadecadienoic acid', 'EINECS 200-470-9', '9KJL21T0QJ', 'cis-Delta(9,12)-octadecadienoic acid', '9,12-Octadecadienoic acid, (Z,Z)-', 'NSC 281243', 'NSC-281243', '8024-22-4', 'DTXSID2025505', 'AI3-11132', 'cis-9, cis-12-octadecadienoic acid', 'C18:2 (n-6)', 'FEMA NO. 3380, LINOLEIC ACID-', 'CHEMBL267476', 'DTXCID505505', '9-cis,12-cis-Octadecadienoate', '8016-21-5', 'delta9,12-Octadecadienoic acid', 'C18:2', 'C18:2, n-6,9 all-cis', 'MFCD00064241', 'NSC281243', 'cis,cis-linoleate', 'NCGC00091049-04', 'VITAMIN F COMPONENT LINOLEIC ACID', 'VESPULA PENSYLVANICA B708568K063', 'LINOLEIC ACID (MART.)', 'LINOLEIC ACID [MART.]', 'C18:2 9c, 12c omega6 todos cis-9,12-octadienoico', 'CAS-60-33-3', '14C-Linoleic acid', '(9Z,12Z)-9,12-octadecadienoic acid', '(14C)-Linoleic acid', 'octadeca-9,12-dienoic acid', 'SR-01000944790', '(14C)alpha-Linolenic acid', '9,12 Octadecadienoic Acid', 'acidelinoleique', '7552P0K6PN', 'Linolate', 'Acid, 9,12-Octadecadienoic', 'linoleic-acid', 'Leinolic acid', 'trans-9,trans-12-Octadecadienoic acid', '85594-37-2', '9Z,12Z-Linoleate', '80969-37-5', 'n-6,9 all-cis', 'Linoleic acid, 95%', '9Z,12Z-Octadecadienoate', '9-cis,12-cis-Linoleate', 'Linoleic acid, >=95%', 'Linoleic acid, >=99%', 'bmse000497', 'bmse000604', 'Epitope ID:117705', 'POLYLIN NO 515', 'LINOLEIC ACID [MI]', 'SCHEMBL7067', '(9Z,12Z)-9,12-Octadecadienoic-1-13C Acid', 'Fatty Acid 18:2 n-6', 'POLYIN NO.515', 'cis,12-Octadecadienoic acid', 'LINOLEIC ACID [FCC]', 'Pamolyn 125 (Salt/Mix)', 'cis-D9,12-Octadecadienoate', 'BSPBio_001374', 'LINOLEIC ACID [HSDB]', 'LINOLEIC ACID [INCI]', 'CCRIS 652', 'LINOLEIC ACID [VANDF]', 'UNII-7552P0K6PN', 'all-cis-9,12-Octadecadienoate', 'BML3-C03', 'cis-9,cis-12-Octadecadienoate', 'GTPL1052', 'Linoleic acid, >=95%, FG', 'Linoleic acid, puriss., 90%', 'LINOLEIC ACID [WHO-DD]', '(Z,Z)-9,12-Octadecadienoate', 'ACon1_000270', 'BDBM22231', 'cis-D9,12-Octadecadienoic acid', 'Linoleic acid, >=93% (GC)', 'CHEBI:137735', '9,12-Octadecadienoic acid, (Z,Z)-, labeled with carbon-14', 'HMS1361E16', 'HMS1791E16', 'HMS1989E16', 'HMS3402E16', 'HMS3649F07', 'HMS3886F05', 'Linoleic acid, analytical standard', '9,12-Octadecadienoic acid (VAN)', 'cis,cis,9,12-Octadecadienoic acid', 'HY-N0729', '9,12-Octadecadienoic acid, (Z)-', 'Tox21_111067', 'Tox21_202171', 'Tox21_303080', '(9Z,12Z)-9,12-Octadecadienoate', 'C18:2 9c', 'cis,cis-octadeca-9,12-dienoic acid', 'cis-9,cis-12-Octadecadienoic acid,', 'LMFA01030120', 's5821', '(Z,Z)-Octadeca-9, 12-dienoic acid', '9,12-Octadecadienoic acid, (E,E)-', '9,12-Octadecadienoic acid, cis,cis-', 'AKOS015951293', 'Cis, cis-octadeca-9,12-dienoic acid', 'DB14104', '(Z)-9,12-OCTADECADIENOIC ACID', '9-(Z), 12-(Z)-Octadecadienoic acid', 'cis-.DELTA.9,12-Octadecadienoic acid', 'IDI1_033844', 'NCGC00091049-01', 'NCGC00091049-02', 'NCGC00091049-03', 'NCGC00091049-05', 'NCGC00091049-06', 'NCGC00091049-07', 'NCGC00257024-01', 'NCGC00259720-01', '12c omega6 todos cis-9,12-octadienoico', 'AC-33770', 'AS-12672', 'BP-31121', 'FA(18:2(9Z,12Z))', 'Linoleic acid, technical, 60-74% (GC)', 'Octadeca-9,12-dienoic acid, (cis,cis)-', 'AI3-36448', '9,Z)-', 'CS-0009742', 'L0053', 'L0124', 'NS00010521', 'C01595', 'EN300-383983', 'LINOLEIC ACID (CONSTITUENT OF SPIRULINA)', '9, (Z)-', 'A832696', 'Q407426', 'LINOLEIC ACID (CONSTITUENT OF FLAX SEED OIL)', 'LINOLEIC ACID (CONSTITUENT OF SAW PALMETTO)', 'SR-01000944790-1', 'SR-01000944790-3', 'BRD-K08973992-001-03-9', 'LINOLEIC ACID (CONSTITUENT OF BORAGE SEED OIL)', 'LINOLEIC ACID (CONSTITUENT OF SPIRULINA) [DSC]', '5CE5E1F3-8859-4C5B-9AFE-E44A7076DF6E', 'LINOLEIC ACID (C18:2) (CONSTITUENT OF KRILL OIL)', 'LINOLEIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Linoleic acid, liquid, BioReagent, suitable for cell culture', 'Linoleic acid, 2.0 mg/mL in ethanol, certified reference material', 'cis,cis-9,12-octadecadienoic acid; LINOLEATE; emersol315; Linoleic; unifac6550;', '30175-49-6', 'LIN', 'Linoleic Acid 315', 'rans, trans-9,12-octadecadienoic acid', 'linoleic acid', 'Linoleic acid', '60-33-3']	280.24023	5.884500000000005	missing	mcebio	pluskal_mce_1D3_C18_id
IGUBBWJDMLCRIK-UHFFFAOYSA-N	IGUBBWJDMLCRIK	CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F	CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(N3CCOCC3)cc2)ncc1C(F)(F)F	PND-1186	['PND-1186', '1061353-68-1', 'VS-4718', 'PND1186', 'PND 1186', 'SR2516', 'SR-2516', 'L2BD0MW4OL', '2-((2-((2-Methoxy-4-morpholinophenyl)amino)-5-(trifluoromethyl)pyridin-4-yl)amino)-N-methylbenzamide', 'Benzamide, 2-[[2-[[2-methoxy-4-(4-morpholinyl)phenyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-', 'SR 2516', 'VS 4718', '2-(2-(2-methoxy-4-morpholinophenylamino)-5-(trifluoromethyl)pyridin-4-ylamino)-N-methylbenzamide', 'CHEMBL2430358', '2-((2-((2-methoxy-4-morpholinophenyl)amino)-5-(trifluoromethyl)pyridin-4-yl)amino)-N-methylbenzamide.', '2-(2-(2-Methoxy-4-morpholinophenylamino)-5-(trifluoromethyl)pyridine-4-ylamino)-N-methylbenzamide', '2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide', 'Benzamide, 2-((2-((2-methoxy-4-(4-morpholinyl)phenyl)amino)-5-(trifluoromethyl)-4-pyridinyl)amino)-N-methyl-', 'SR-2156', 'PND-1186 (VS-4718)', 'UNII-L2BD0MW4OL', 'SCHEMBL47360', 'GTPL8742', 'CHEMBL3040440', 'Vs-4718(pnd1186)', 'EX-A505', 'HMS3673G09', 'BCP10711', 'BDBM50440659', 'MFCD28125506', 'NSC783102', 's7653', 'VS4718', 'AKOS026750279', 'CCG-269701', 'CS-1584', 'DB15273', 'NSC-783102', 'SB17061', 'NCGC00378620-04', 'AC-33052', 'AS-55857', 'HY-13917', 'FT-0729392', 'Q27089163', '2-[(2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-5-(trifluoromethyl)pyridin-4-yl)amino]-N-methylbenzamide', 'N-Methyl-2-{[2-{[-2-(methyloxy)-4-(4-morpholinyl)phenyl]amino}-5-(trifluoromethyl)-4-pyridinyl]amino}benzamide', 'DA-48063', 'J3.509.928J', '1356154-94-3', 'PND-1186 (hydrochloride)', 'PND-1186 hydrochloride', 'SR-2516 hydrochloride', 'VS-4718 hydrochloride', 'S803K9N9TL', '2-(2-(2-Methoxy-4-morpholinophenylamino)-5-(trifluoromethyl)pyridine-4-ylamino)-N-methylbenzamide hydrochloride', 'UNII-S803K9N9TL', '2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide;hydrochloride', 'Benzamide, 2-((2-((2-methoxy-4-(4-morpholinyl)phenyl)amino)-5-(trifluoromethyl)-4-pyridinyl)amino)-N-methyl-, hydrochloride (1:1)', 'HY-13917A', 'MS-29927', 'CS-0008560', 'VS-4718 hydrochloride;SR-2516 hydrochloride', 'VS-4718 (hydrochloride); SR-2516 (hydrochloride)', 'PND-1186', 'PND-1186 (hydrochloride)', '1356154-94-3']	501.198774	2.31752	both	mcebio	pluskal_mce_1D3_C18_id
RBKIJGLHFFQHBE-IRXDYDNUSA-N	RBKIJGLHFFQHBE	CC1(C)OCC(NC(=O)Nc2c(Br)cc(Br)cc2)C(c2ccccc2)O1	CC1(C)OC[C@H](NC(=O)Nc2c(Br)cc(Br)cc2)[C@H](c2ccccc2)O1	JNJ-10397049	"['JNJ-10397049', '708275-58-5', 'JNJ 10397049', '1-(2,4-Dibromophenyl)-3-((4S,5S)-2,2-dimethyl-4-phenyl-(1,3)dioxan-5-yl)urea', ""Urea, N-(2,4-dibromophenyl)-N'-((4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-"", 'CHEMBL359632', '1B419P24AV', 'UNII-1B419P24AV', 'JNJ10397049', 'GTPL1701', 'SCHEMBL1818251', 'DTXSID501336831', 'EX-A3754', 'BDBM50412863', 'AKOS024458089', 'compound 9 [PMID: 15261275]', ""N-(2,4-Dibromophenyl)-N'-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-urea"", 'NCGC00379105-01', 'HY-10896', 'MS-29002', 'CS-0002875', 'G13919', 'Q27894040', '1-(2,4-dibromophenyl)-3-[(4s,5s)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea', '3-(2,4-dibromophenyl)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea', 'J3.628.691A', 'A14104', 'JNJ-10397049', 'JNJ-10397049', '708275-58-5']"	481.984067	4.790580000000004	negative	mcebio	pluskal_mce_1D3_C18_id
VHYCDWMUTMEGQY-UHFFFAOYSA-N	VHYCDWMUTMEGQY	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1	BISOPROLOL	['BISOPROLOL', '66722-44-9', 'Bisoprololum', 'Bisoprolol fumarate', 'Bisocor', 'Concor', 'Zebeta', 'Bisoprololum [Latin]', 'Bisoprolol hemifumarate', 'EMD 33 512', 'UNII-Y41JS2NL6U', 'Y41JS2NL6U', 'EMD-33512', '(RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol', '1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol', '(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol', 'CHEBI:3127', 'CL-297939', 'DTXSID6022682', 'HSDB 8316', '1-(4-((2-isopropoxyethoxy)methyl)phenoxy)-3-(isopropylamino)propan-2-ol', 'Bisoprololum (Latin)', '[2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl](propan-2-yl)amine', '2-Propanol, 1-(4-((2-(1-methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-', '2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-', 'Bisoprolol fumerate', '(+/-)-Bisoprolol (hemifumarate)', '1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol', '2-PROPANOL, 1-(4-((2-(1-METHYLETHOXY)ETHOXY)METHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-, (+/-)-', 'NCGC00024868-03', 'bisoprololo', 'Cardensiel', 'Bisoprolol [USAN:INN:BAN]', 'CL 297939', 'SR-01000597980', 'BISOPROLOL [MI]', 'BISOPROLOL [INN]', 'BISOPROLOL [JAN]', '104344-23-2', 'Prestwick0_000330', 'Prestwick1_000330', 'Prestwick2_000330', 'Prestwick3_000330', 'BISOPROLOL [USAN]', 'BISOPROLOL [VANDF]', 'CHEMBL645', 'BISOPROLOL [WHO-DD]', 'SCHEMBL20960', 'BSPBio_000339', 'Bisoprolol (JAN/USAN/INN)', 'SPBio_002260', 'Bisoprolol, analytical standard', 'BPBio1_000373', 'DTXCID602682', 'GTPL7129', 'BDBM25751', 'C07AB07', 'BCPP000332', 'BCP02461', 'EX-A5544', 'MFCD00865795', 's5942', 'AKOS005110983', 'BCP9000418', 'DB00612', 'SDCCGSBI-0206894.P002', '1-(propan-2-ylamino)-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol', 'NCGC00024868-02', 'NCGC00024868-04', 'NCGC00024868-05', 'NCGC00024868-06', 'NCGC00024868-08', 'NCGC00024868-21', '1-[(1-methylethyl)amino]-3-({4-[({2-[(1-methylethyl)oxy]ethyl}oxy)methyl]phenyl}oxy)propan-2-ol', 'AC-18540', 'AS-35262', 'SBI-0206894.P001', 'HY-129029', 'AB00514681', 'BB 0262613', 'CS-0103208', 'NS00009929', 'Bisoprolol - from tablet donated by Watson -', 'C06852', 'D02342', 'AB00514681-08', 'AB00514681_09', 'AB00514681_10', 'EN300-18386635', 'L000133', 'Q412515', 'Q-200728', 'SR-01000597980-1', 'BRD-A89175223-051-05-6', '1-(4-[(2-Isopropoxyethoxy)methyl]phenoxy)-3-(isopropylamino)-2-propanol #', '1-[ISOPROPYLAMINO]-3-[ISOPROPOXYETHOXYMETHYLPHENOXY]-2-PROPANOL', '(+/-)-1-((.ALPHA.-(2-ISOPROPOXYETHOXY)-P-TOLYL)OXY)-3-(ISOPROPYLAMINO)-2-PROPANOL', '(+/-)-1-((alpha-(2-ISOPROPOXYETHOXY)-P-TOLYL)OXY)-3-(ISOPROPYLAMINO)-2-PROPANOL', '(.+/-.)-1-[[.alpha.-(2-Isopropoxyethoxy)-p-tolyl]oxy]-3-(isopropylamino)-2-propanol', '1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan- 2-ol', '1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol', '1-{4-{[2-(1-Methylethoxy)ethoxy]methyl}phenoxy}-3-[(1-methylethyl)amino]-2-propanol', '(2RS)-1-(4-((2-(1-Methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)propan-2-ol', '2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (.+/-.)-', '1310012-16-8', 'Bisoprolol hemifumarate salt', 'STL355996', '1-[4-[2-(1-methylethoxy)ethoxymethyl]phenoxy]-3-(1-methylethylamino)propan-2-ol', '(±)-Bisoprolol (hemifumarate)', 'BISOPROLOL', '(±)-Bisoprolol (hemifumarate)', '104344-23-2']	325.225308	1.84878	positive	mcebio	pluskal_mce_1D3_C18_id
HESSNRGIEVBPRB-QDDPNBLJSA-N	HESSNRGIEVBPRB	CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O	Gemcitabine elaidate	"['Gemcitabine elaidate', '210829-30-4', 'CP-4126', 'CO-101', 'Gemcitabine (elaidate)', 'CO-1.01', '231C73W7LG', ""2'-Deoxy-2',2'-difluorocytidine 5'-(9E)-octadec-9-enoate"", '(E)-((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methyl octadec-9-enoate.', 'Gemcitabine elaidate [INN]', 'gemcitabine-elaidate', ""Gemcitabine 5'-elaidate"", 'CP-4126 (LVT DERIVATIVE OF GEMCITABINE)', 'SCHEMBL582034', 'SCHEMBL582036', 'UNII-231C73W7LG', 'CHEMBL3039516', 'DTXSID00175308', 'CHEBI:177710', 'Gemcitabine elaidate (USAN/INN)', 'Gemcitabine elaidate [USAN:INN]', 'HESSNRGIEVBPRB-QDDPNBLJSA-N', ""Gemcitabine 5'-elaidateCP-4126"", 'GEMCITABINE ELAIDATE [USAN]', 'EX-A8466', 'NSC765775', 'GEMCITABINE ELAIDATE [WHO-DD]', 'AKOS030526715', 'CP 4126', 'CS-3744', 'DB12564', 'NSC-765775', '[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate', 'AC-35279', 'HY-13538', 'MS-29772', 'NS00071055', 'D10222', 'F85108', 'J-520106', 'Q27253699', ""Cytidine, 2'-deoxy-2',2'-difluoro-, 5'-(9E)-9-octadecenoate"", ""5'-O-(TRANS-9''-OCTADECENOYL)-1-.BETA.-D-2'DEOXY-2',2'-DIFLUOROCYTIDINE"", '(E)-((2R,3R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methyl octadec-9-enoate', '[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-diluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate', '4-Amino-1-(2-deoxy-2,2-difluoro-5-O-((9E)-octadec-9-enoyl)-alpha-D-erythro- pentofuranosyl)pyrimidin-2(1H)-one', ""CP-4126; CO-101; Gemcitabine 5'-elaidate"", 'Gemcitabine elaidate', 'Gemcitabine (elaidate)', '210829-30-4']"	527.317078	5.819080000000006	both	mcebio	pluskal_mce_1D3_C18_id
OZSMSRIUUDGTEP-UHFFFAOYSA-N	OZSMSRIUUDGTEP	O=S(=O)(c1c2cccc(Cl)c2ccc1)N1CCCNCC1	O=S(=O)(c1c2cccc(Cl)c2ccc1)N1CCCNCC1	ML-9 free base	['ML-9 free base', '110448-31-2', 'ML 9 (Free Base)', 'ML9', 'ML-9 (Free Base)', '1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane', '1-((5-Chloronaphthalen-1-yl)sulfonyl)-1,4-diazepane', 'CHEMBL429298', 'LTJ3F5128V', '1H-1,4-Diazepine, 1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-', '1H-1,4-Diazepine, 1-((5-chloro-1-naphthalenyl)sulfonyl)hexahydro-)', '1-[(5-chloro-1-naphthyl)sulfonyl]-1,4-diazepane', 'Tocris-0431', 'UNII-LTJ3F5128V', 'BiomolKI_000043', 'Lopac-C-1172', 'BiomolKI2_000008', 'Lopac0_000209', 'BSPBio_001271', 'GTPL4256', 'SCHEMBL2869228', 'CHEBI:93202', 'DTXSID00149246', 'Bio1_000449', 'Bio1_000938', 'Bio1_001427', 'HMS1792O13', 'HMS1990O13', 'HMS3403O13', 'HMS3674M05', 'ML-9; ML 9', 'BCP34095', 'BDBM50216681', 'AKOS040742155', 'CCG-100647', 'HY-100932A', 'SDCCGSBI-0050197.P002', 'NCGC00015214-01', 'NCGC00015214-02', 'NCGC00015214-03', 'NCGC00015214-04', 'NCGC00015214-05', 'NCGC00015214-06', 'NCGC00015214-07', 'NCGC00015214-11', 'NCGC00024586-01', 'NCGC00024586-02', 'NCGC00024586-03', 'NCGC00024586-04', 'NCGC00024586-05', 'CS-0066830', '1-(5-chloronaphthalene-1-sulfonyl)homopiperazine', '1-(5-chloronaphthalen-1-ylsulfonyl)-1,4-diazepane', '1-(5-chloronaphthalene-1-sulfonyl)-1,4-diazepane', '1-(5-chloronaphthalene-1-sulphonyl) homopiperazine', 'BRD-K68402494-001-03-9', 'BRD-K68402494-001-04-7', 'BRD-K68402494-003-01-9', 'Q27087244', '5-Chloro-1-(1,4-diazaperhydroepinylsulfonyl)naphthalene', '1-[(5-Chloro-1-naphthyl)sulfonyl]hexahydro-1H-1,4-diazepine', '105637-50-1', 'ML-9', 'ML-9 hydrochloride', 'ML 9 hydrochloride', 'ML-9 HCl', '1-((5-Chloronaphthalen-1-yl)sulfonyl)-1,4-diazepane hydrochloride', '1-(5-Chloronaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine HCl', 'BZ2L6JK93I', 'NSC-734549', '1-(5-Chloronaphthalenesulfonyl)homopiperazine hydrochloride', '1-(5-chloronaphthalen-1-ylsulfonyl)-1,4-diazepane hydrochloride', '1-(5-Chloronaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride', 'ML 9', '1H-1,4-Diazepine, 1-((5-chloro-1-naphthalenyl)sulfonyl)hexahydro-, monohydrochloride', '1-(5-Chloronaphthalenesulphonyl)-1H-hexahydro-1,4-diazepine hydrochloride [ML-9]', 'SR-01000075741', 'UNII-BZ2L6JK93I', '1-(5-chloronaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine', 'MFCD00065525', 'BMK1-E7', 'SCHEMBL1848494', 'CHEMBL1257075', 'DTXSID60147228', 'BCP34094', 'EX-A4928', 'Tox21_500209', 'NSC734549', 's6847', 'AKOS022180145', 'ML-9, >=99% (TLC), powder', 'CCG-221513', 'LP00209', 'NSC 734549', 'NCGC00093681-01', 'NCGC00260894-01', 'AC-36892', 'LS-14401', 'DB-040642', 'HY-100932', 'CS-0020603', 'EU-0100209', 'FT-0642604', 'C 1172', 'K00008', 'ML-9, Hydrochloride - CAS 105637-50-1', 'A801288', 'J-001466', 'ML9 hydrochloride;ML9 HCl; ML-9 HCl; ML 9 HCl', 'SR-01000075741-1', 'SR-01000075741-3', 'Q27274976', '1-(5-chloronaphthalenesulfonyl)homo piperazine hydrochloride', 'ML-9; 1-(5-Chloronaphthalene-1-sulfonyl)homopiperazine, HCl', '1-((5-CHLORONAPHTHALEN-1-YL)SULFONYL)-1,4-DIAZEPANE HCL', '1-((5-Chloronaphthalen-1-yl)sulfonyl)-1,4-diazepanehydrochloride', '1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane;hydrochloride', '1-(5-CHLORONAPHTHALENE-1-SULFONYL)-1H-HEXAHYDRO-1,4- DIAZEPINE HCL', '1H-1,4-Diazepine,1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-,hydrochloride(1:1)', '1-(5-Chloronaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine HCl;1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-1H-1,4-diazepine, monohydrochloride', '1H-1,4-DIAZEPINE, 1-((5-CHLORO-1-NAPHTHALENYL)SULFONYL)HEXAHYDRO-, HYDROCHLORIDE (1:1)', 'ML-9 free base', 'ML-9', '105637-50-1']	324.069926	1.94077	positive	mcebio	pluskal_mce_1D3_C18_id
NJEKDCUDSORUJA-UHFFFAOYSA-N	NJEKDCUDSORUJA	O=C(O)CCCCCCCNC(=O)c1ccccc1O	O=C(O)CCCCCCCNC(=O)c1ccccc1O	Salcaprozic acid	['Salcaprozic acid', '183990-46-7', '8-(2-Hydroxybenzamido)octanoic acid', '8-[(2-hydroxybenzoyl)amino]octanoic acid', 'Salcaprozic acid [INN]', 'X88E147FCU', '8-(2-Hydroxybenzoylamino)octanoic acid', '8-[(2-hydroxyphenyl)formamido]octanoic acid', 'Acidum salcaprozicum', 'Acido salcaprszico', 'Acide salcaprozique', 'P414', 'UNII-X88E147FCU', 'Octanoic acid,8-[(2-hydroxybenzoyl)amino]-', 'Acide salcaprozique [INN-French]', 'Acido salcaprszico [INN-Spanish]', 'Acidum salcaprozicum [INN-Latin]', 'CHEMBL16503', 'SCHEMBL4586235', 'DTXSID60171523', 'NJEKDCUDSORUJA-UHFFFAOYSA-N', '8-(2-Hydroxybenzamido)octanoicacid', 'AMY10004', 'EX-A3653', 'MFCD22200003', 'N-(salicyloyl)-8-aminocaprylic acid', 'AKOS026676244', 'AS-65482', 'NS00123765', 'W15319', 'Q27293679', '203787-91-1', 'Salcaprozate (sodium)', 'Salcaprozate sodium', 'sodium 8-(2-hydroxybenzamido)octanoate', 'SNAC', 'E414', 'Salcaprozate sodium [USAN]', 'sodium,8-[(2-hydroxybenzoyl)amino]octanoate', 'sodium;8-[(2-hydroxybenzoyl)amino]octanoate', 'Octanoic acid, 8-[(2-hydroxybenzoyl)amino]-, monosodium salt', 'sodium 8-[(2-hydroxybenzoyl)amino]octanoate', '1YTW0422YU', 'MFCD00952954', 'E-414', 'Sodium 8-((2-hydroxybenzoyl)amino)octanoate', 'Salcaprozate sodium (USAN)', 'Octanoic acid, 8-((2-hydroxybenzoyl)amino)-, monosodium salt', 'Sodium salcaprozate', 'C15H20NNaO4', 'Octanoic acid, 8-[(2-hydroxybenzoyl)amino]-, sodium salt', 'UNII-1YTW0422YU', 'Salcaprozic acid, sodium salt', 'E 414', 'Salcaprozic acid sodium salt', 'SCHEMBL825599', 'CHEMBL2107027', 'DTXSID50174306', 'AMY24031', 'EX-A3434', 'sodium8-(2-hydroxybenzamido)octanoate', 'AC-31357', 'AS-65676', 'SY111977', 'HY-114299', 'CS-0081977', 'FT-0696582', 'sodium 8-(2-hydroxybenzamido)octanoate; SNAC', 'D05787', 'I10998', 'A879665', 'Q27253228', 'SODIUM 8-[(2-HYDROXYPHENYL)FORMAMIDO]OCTANOATE', 'sodium,8-[(2-hydroxybenzoyl)amino]octanoate;Sodium 8-(2-hydroxybenzamido)octanoate', 'Salcaprozic acid', 'Salcaprozate (sodium)', '203787-91-1']	279.147058	2.0300800000000003	both	mcebio	pluskal_mce_1D3_C18_id
RKUNBYITZUJHSG-PJPHBNEVSA-N	RKUNBYITZUJHSG	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2	ATROPINE	['ATROPINE', 'dl-Hyoscyamine', '51-55-8', 'Tropine tropate', 'Atropen', 'Atropin', 'dl-Tropyltropate', 'Atropinol', 'Eyesules', 'Isopto-atropine', 'Troyl tropate', 'hyoscyamine', 'Atropina', 'Atropin-flexiolen', '(+,-)-Tropyl tropate', 'Atropin [German]', 'Atropina [Italian]', '(+-)-hyoscyamine', 'Tropine, tropate (ester)', '(+-)-atropine', 'Tropic acid, ester with tropine', '(+/-)-Atropine', '(+/-)-Hyoscyamine', 'CCRIS 3080', 'Atropine (USP)', 'Atropine sulfate', 'Tropic acid, 3-alpha-tropanyl ester', 'Atropinum', 'HSDB 2199', 'DL-Tropanyl 2-hydroxy-1-phenylpropionate', '2-Phenylhydracrylic acid 3-alpha-tropanyl ester', 'AI3-60219', 'beta-Phenyl-gamma-oxypropionsaure-tropyl-ester [German]', 'DL-Tropyl tropate', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester)', 'beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester [German]', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate', 'tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate', 'MLS000069795', 'Tropine tropate;DL-Hyoscyamine', 'DTXSID4020113', 'CHEBI:16684', '7C0697DR9I', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate', 'endo-(+/-)-alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester', 'Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3,2,1)oct-3-yl ester, endo-(+-)-', 'NCGC00017333-03', 'SMR000058248', 'alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'AB00694549-11', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-', 'DTXCID20113', 'CAS-51-55-8', 'Atropen (TN)', 'Protamine & Atropine', 'Atropine [USP:BAN]', '5908-99-6', 'EINECS 200-104-8', 'Tropine (+/-)-tropate', 'ropine tropate', 'UNII-7C0697DR9I', '(3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL TROPATE', 'NCGC00159345-02', '3-tropoyloxytropane', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester)', 'ATROPINE [MI]', 'ATROPINE [VANDF]', 'ATROPINUM [HPUS]', 'Opera_ID_1088', 'ATROPINE [MART.]', 'beta-Phenyl-gamma-oxypropionsaure-tropyl-ester', 'ATROPINE [USP-RS]', 'ATROPINE [WHO-DD]', 'bmse000649', 'beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester', 'SCHEMBL2812', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate', 'Atropine, analytical standard', 'GTPL320', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'MLS001148094', 'MLS002695888', 'ATROPINE [GREEN BOOK]', 'ATNAA COMPONENT ATROPINE', 'ATROPINE [EP IMPURITY]', 'ATROPINE [ORANGE BOOK]', 'CHEMBL254656', 'CHEMBL475124', 'CHEMBL517712', 'cid_174174', 'MEGxp0_001878', 'Atropine ((+/-)-Hyoscyamin)', 'ATROPINE [EP MONOGRAPH]', 'ATROPINE [USP MONOGRAPH]', 'ATROPINE, (+/-)-', 'SCHEMBL26698079', 'ACon1_000046', 'CHEBI:78734', 'DUODOTE COMPONENT ATROPINE', '(1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate', 'ATROPINE ((+/-)-)', 'Atropine, >=95.0% (NT)', 'RKUNBYITZUJHSG-SPUOUPEWSA-N', 'ATROPINE COMPONENT OF ATNAA', 'BDBM200229', 'DTXSID601141720', 'HMS2089A16', 'HMS2231G17', 'HMS3259M13', 'BCP15060', 'HY-B1205', 'ATROPINE COMPONENT OF DUODOTE', 'Atropine, >=99% (TLC), powder', 'Tox21_110816', 'Tox21_111590', 'Tox21_200487', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester) (8CI)', 'BDBM50403547', 'MFCD00022622', 's4713', 'AKOS015955538', 'CS-4834', 'DB00572', 'NC00493', 'NCGC00017333-02', 'NCGC00017333-04', 'NCGC00017333-05', 'NCGC00017333-06', 'NCGC00142514-01', 'NCGC00142514-03', 'NCGC00258041-01', 'NCGC00385525-01', 'AS-56020', 'Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-', 'Atropine, meets USP testing specifications', 'C1504', 'FT-0627165', 'C01479', 'D00113', 'Q26272', 'AB00694549-12', 'AB00694549_14', 'rac-tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate', 'BRD-A27290375-001-01-8', 'BRD-A27290375-330-01-1', 'Atropine, European Pharmacopoeia (EP) Reference Standard', 'HOMATROPINE HYDROBROMIDE IMPURITY D [EP IMPURITY]', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL (+/-)-TROPATE (ESTER)', '(3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl alpha-(hydroxymethyl)benzeneacetate', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate', 'Atropine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'rac-(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '16175-85-2', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-(3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, ENDO-(+/-)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+/-)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo [3.2.1]oct-3-yl ester, endo-(+/-)-', 'alpha-Hydroxymethylphenylacetic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-yl ester', '(1beta,3alpha,5beta)-3-[(3-Hydroxy-1-oxo-2-phenylpropyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane', 'Tropine tropate; DL-Hyoscyamine', 'ATROPINE', 'Atropine', '51-55-8']	289.167794	1.87619	positive	mcebio	pluskal_mce_1D3_C18_id
PAQUFWFUOVDUIO-NSHDSACASA-N	PAQUFWFUOVDUIO	CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N(C(C)C4CC4)C3)c(S(C)(=O)=O)c2)s1	CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1	AZD3458	['AZD3458', '2132961-46-5', 'CHEMBL4126156', 'AZD-3458', 'N-[5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide', '(S)-N-(5-(2-(1-cyclopropylethyl)-7-(methylsulfonyl)-1-oxoisoindolin-5-yl)-4-methylthiazol-2-yl)acetamide', 'GTPL9997', 'SCHEMBL22204270', 'TQR0637', 'EX-A3680', 'BDBM50274638', 'NSC819210', 'AKOS040734743', 'AT22694', 'NSC-819210', 'compound 15 [PMID: 29852070]', 'MS-27752', 'HY-112443', 'CS-0046065', 'N-[5-[2-[(1S)-1-cyclopropylethyl]-2,3-dihydro-7-(methylsulfonyl)-1-oxo-1H-isoindol-5-yl]-4-methyl-2-thiazolyl] acetamide', 'AZD3458', 'AZD3458', '2132961-46-5']	433.112998	2.20195	both	mcebio	pluskal_mce_1D3_C19_id
NLMQHXUGJIAKTH-UHFFFAOYSA-N	NLMQHXUGJIAKTH	Oc1c2cc[nH]c2ccc1	Oc1c2cc[nH]c2ccc1	4-Hydroxyindole	['4-Hydroxyindole', '2380-94-1', '1H-Indol-4-ol', 'Indol-4-ol', '4-Indolol', 'Hydroxyindole', '4-hydroxy-1h-indole', '4-hydroxy indole', 'MFCD00005667', 'DTXSID3057696', 'CHEBI:24702', '1W4VD9085V', '4-hydroxy-indole', '4- HYDROXYCARBAZOLE', 'hydroxyindoles', '1H-Indol-4-ol; Pindolol Imp. E (EP); Pindolol Impurity E', 'UNII-1W4VD9085V', '1h-indole-4-ol', 'EINECS 219-177-2', '4-hydroxyindole, 18', '4-Hydroxyindole, 99%', 'SCHEMBL26495', 'CHEMBL446571', '4-HYDROXYINDOLE [INCI]', 'DTXCID4031485', 'BDBM21978', '4-HYDROXYINDOLE [USP-RS]', 'BCP27043', 'CS-D1727', 'Tox21_113766', 'BBL011019', 'STK802156', 'AKOS005257716', 'AB00472', 'AC-5462', 'CCG-214548', 'PS-3280', 'SDCCGMLS-0065859.P001', 'NCGC00253639-01', 'HY-34596', 'PD000664', 'PINDOLOL IMPURITY E [EP IMPURITY]', 'SY001960', 'CAS-2380-94-1', 'DB-012169', 'A4968', 'AM20060360', 'H0582', 'NS00013759', 'EN300-91732', 'C02040', 'H-6000', 'H-6010', 'SR-01000944737', 'SR-01000944737-1', 'BRD-K98735139-001-01-1', 'Q27103089', 'Z1203730747', 'ACT02464', 'FT-0618757', '4-Hydroxyindole', '4-Hydroxyindole', '2380-94-1']	133.052764	0.98267	missing	mcebio	pluskal_mce_1D3_C19_id
XOFYZVNMUHMLCC-ZPOLXVRWSA-N	XOFYZVNMUHMLCC	CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	prednisone	['prednisone', '53-03-2', 'Dehydrocortisone', 'Decortin', 'Deltasone', 'Supercortil', 'Meticorten', 'Orasone', 'Metacortandracin', 'Dacortin', 'Encorton', 'Paracort', '1,2-Dehydrocortisone', 'Ancortone', 'Decortancyl', 'Decortisyl', 'Deltacortisone', 'Deltacortone', 'Prednilonga', 'Prednison', 'Rectodelt', 'Servisone', 'Sterapred', 'Ultracorten', 'Colisone', 'Deltison', 'Lodotra', 'Cortan', 'Liquid Pred', 'Prednicen-M', 'Delta-Dome', 'Di-Adreson', 'Ultracortene', 'Bicortone', 'Cortidelt', 'Dekortin', 'Diadreson', 'Encortone', 'Enkorton', 'Hostacortin', 'Lisacort', 'Panafcort', 'Prednisonum', 'Prednizon', 'Pronison', 'Zenadrid', 'Adasone', 'Cotone', 'Deltra', 'Juvason', 'Nurison', 'Wojtab', 'delta-Cortisone', 'Prednisone Intensol', 'Delta-Cortelan', 'Delta E', 'In-Sone', 'Novoprednisone', 'Cartancyl', 'Dacorten', 'Dellacort', 'Deltisona', 'Econosone', 'Incocortyl', 'Parmenison', 'Pehacort', 'Predeltin', 'Prednicorm', 'Prednicort', 'Prednicot', 'Prednitone', 'Prednovister', 'Retrocortine', 'Fiasone', 'Nisona', 'Presone', 'Winpred', 'delta cortelan', 'Nizon', 'Dellacort A', 'SK-Prednisone', 'Me-Korti', 'Origen Prednisone', '17,21-Dihydroxypregna-1,4-diene-3,11,20-trione', 'Prednisona', 'Prednisone tablets', 'delta-1-Cortisone', 'prednisone anhydrous', 'Deltisone', 'Rayos', 'Prednisonum [INN-Latin]', 'Prednisona [INN-Spanish]', 'Zenadrid (veterinary)', '1-Cortisone', '1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione', 'Fernisone', '1-Dehydrocortisone', '3en3hg4wsw', 'delta(sup 1)-Cortisone', 'delta-1-Dehydrocortisone', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-', 'Lodtra', 'delta(sup 1)-Dehydrocortisone', 'NSC-10023', 'NCI-C04897', 'NSC 10023', 'CCRIS 2646', 'CHEBI:8382', 'U 6020', 'HSDB 3168', 'UNII-VB0R961HZT', 'EINECS 200-160-3', 'VB0R961HZT', 'Deltadehydrocortisone', 'Prednisone(Adasone)', 'Prednidib', 'Panasol', 'Sone', 'DTXSID4021185', 'Zenadrid [veterinary]', 'Apo-Prednisone', 'AI3-52939', 'Deltacortene', 'MFCD00003608', 'Prednisone [USP:INN:BAN]', 'DTXCID701185', '.delta.-Cortisone', 'NSC10023', '.delta.1-Cortisone', '(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione', '(8S,9S,10R,13S,14S,17R)-17-Hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(6H)-dione', 'NCGC00090766-01', 'Precort', 'PREDNISONE (IARC)', 'PREDNISONE [IARC]', 'Prednisonum (INN-Latin)', '.delta.1-Dehydrocortisone', 'Prednisona (INN-Spanish)', 'Meticorten (Veterinary)', 'PREDNISONE (MART.)', 'PREDNISONE [MART.]', 'PREDNISONE (USP-RS)', 'PREDNISONE [USP-RS]', 'Prednisone (USP:INN:BAN)', 'PREDNISONE (EP MONOGRAPH)', 'PREDNISONE [EP MONOGRAPH]', 'PREDNISONE (USP MONOGRAPH)', 'PREDNISONE [USP MONOGRAPH]', 'PREDNISONE TABLETS (USP-RS)', 'PREDNISONE TABLETS [USP-RS]', 'delta1-Cortisone', 'SMR000718760', 'SMR001227202', 'Delta E.', 'PREDNISOLONE IMPURITY B (EP IMPURITY)', 'PREDNISOLONE IMPURITY B [EP IMPURITY]', 'delta1-Dehydrocortisone', 'delta(Sup1)-Cortisone', 'MLS002638114', 'Predicorten', 'Ofisolona', 'Predicor', 'Promifen', '1,4-Pregnadiene-17-alpha,21-diol-3,11,20-trione', 'Pred', 'Meprosona-F', '.delta.sone', 'Panasol-S', '.delta.-Cortone', '.delta.-Cortelan', 'Perrigo Prednisone', 'CAS-53-03-2', 'Delta 1-Cortisone', 'Prestwick_405', '.delta. E', '.delta.-E', 'Prednisonum (Latin)', 'KETEOCORT', 'PRECORTAL', 'Prednisone (Adasone)', 'DELTRA PRENOVIS', '1, 2-Dehydrocortisone', 'Prednisone, >=98%', 'PREDNISONE [MI]', 'PREDNISONE [INN]', 'Prestwick0_000077', 'Prestwick1_000077', 'Prestwick2_000077', 'Prestwick3_000077', 'PREDNISONE [HSDB]', '.delta.(sup1)-Cortisone', 'P1276', 'PREDNISONE [VANDF]', 'CHEMBL635', 'DELTA(1)-CORTISONE', 'SCHEMBL3288', 'PREDNISONE [WHO-DD]', 'BSPBio_000293', 'MLS001061265', 'MLS001304073', 'MLS001335907', 'MLS001335908', 'MLS002154191', 'MLS002207083', 'MLS002548880', 'SPBio_002214', 'BPBio1_000323', 'GTPL7096', 'MEGxm0_000443', 'NCI-CO4897', 'PREDNISONE [GREEN BOOK]', '17alpha,21-Dihydroxy-1,4-pregnadiene-3,11,20-trione', 'PREDNISONE [ORANGE BOOK]', 'ACon0_000082', 'ACon1_000297', 'A07EA03', 'H02AB07', 'HMS1568O15', 'HMS2090J13', 'HMS2095O15', 'HMS2231I24', 'HMS3039K07', 'HMS3259I09', 'HMS3712O15', 'HMS3884C04', '1,21-diol-3,11,20-trione', 'BCP09049', 'HY-B0214', 'Pregna-1,4-diene-3,11,20-trione monohydrate, 17,21-dihydroxy-', 'Tox21_111014', 'Tox21_201564', 'Tox21_300196', 'BDBM50550126', 'LMST02030180', 's1622', 'AKOS005267096', 'AKOS007930684', 'Tox21_111014_1', 'CCG-220077', 'DB00635', 'NC00475', 'NCGC00090766-02', 'NCGC00090766-03', 'NCGC00090766-04', 'NCGC00090766-05', 'NCGC00090766-07', 'NCGC00254096-01', 'NCGC00259113-01', 'Prednisone, tested according to Ph.Eur.', 'AC-11112', 'AS-11685', 'NCI60_000008', 'NS00007844', 'Pregna-1,11,20-trione, 17,21-hydroxy-', 'EN300-52605', 'Pregna-1,11,20-trione, 17,21-dihydroxy-', 'C07370', '1,2-DEHYDROCORTISONE DELTA (1)-CORTISONE', 'Q424972', 'SR-01000837536', 'SR-01000837536-3', 'BRD-K85883481-001-04-2', 'BRD-K85883481-001-08-3', 'BRD-K85883481-001-25-7', '17alpha,21-dihydroxypregna-1,4-diene-3,11,20-trione', 'WLN: L E5 B666 CV OV AHTTT&J A1 E1 FV1Q FQ', 'Z756390288', 'Prednisone, British Pharmacopoeia (BP) Reference Standard', 'Prednisone, European Pharmacopoeia (EP) Reference Standard', 'Prednisone, United States Pharmacopeia (USP) Reference Standard', 'Prednisone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Prednisone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Prednisone, pharmaceutical secondary standard; traceable to USP, PhEur and BP', '(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione', '(8S,10R,13S,17R)-17-Hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,11-dione', 'prednisone', 'Prednisone', '53-03-2']	358.178024	1.7658	both	mcebio	pluskal_mce_1D3_C19_id
ZQSIJRDFPHDXIC-UHFFFAOYSA-N	ZQSIJRDFPHDXIC	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2	daidzein	"['daidzein', '486-66-8', ""4',7-Dihydroxyisoflavone"", 'Daidzeol', ""7,4'-Dihydroxyisoflavone"", '7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one', '7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-', '7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one', '7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone', 'C15H10O4', 'CCRIS 7600', '4,7-Dihydroxyisoflavone', 'K 251b', 'EINECS 207-635-4', 'MFCD00016954', 'UNII-6287WC5J2L', ""Isoflavone, 4',7-dihydroxy-"", 'BRN 0231523', 'Daidzein (Standard)', 'NPI 031E', 'CHEBI:28197', '6287WC5J2L', 'Daidzein-3,5,8-d3', 'CHEMBL8145', ""4',7-Dihydroxy-iso-flavone"", 'd-(+)-alpha-methylbenzylamine', 'Diadzein', 'DTXSID9022310', 'Daidzein,(S)', '5-18-04-00089 (Beilstein Handbook Reference)', '7-Hydroxy-3-(4-hydroxy-phenyl)-chromone', 'DAIDZEIN (MART.)', 'DAIDZEIN [MART.]', 'DAIDZEIN (USP-RS)', 'DAIDZEIN [USP-RS]', '7-Hydroxy-3-(4-hydroxy-phenyl)-chromen-4-one', 'DTXCID102310', 'CAS-486-66-8', 'SMR000326832', 'SR-01000075492', 'Daidzein (DAI)', 'Spectrum_000255', 'Tocris-1417', 'DAIDZEIN [INCI]', 'DAIDZEIN [MI]', 'BiomolKI_000060', 'Spectrum2_000053', 'Spectrum3_000191', 'Spectrum4_001964', 'Spectrum5_000857', 'Lopac-D-7802', 'BiomolKI2_000066', 'DAIDZEIN [WHO-DD]', 'UPCMLD-DP052', ""4',7-dihydroxy isoflavone"", ""4',7-dihydroxy-Isoflavone"", 'Lopac0_000412', 'Oprea1_182317', 'Oprea1_305345', 'SCHEMBL19814', 'BSPBio_001741', 'Daidzein, analytical standard', 'KBioGR_002432', 'KBioSS_000735', 'SPECTRUM200789', 'MLS000859973', 'MLS001304056', 'MLS006011853', 'BIDD:ER0120', 'DivK1c_001023', 'SPBio_000205', 'Daidzein, >=98%, synthetic', 'BMK1-F12', 'GTPL2828', 'MEGxm0_000123', 'NPI-031E', 'd-(+)-alpha-methylbenzyl amine', 'UPCMLD-DP052:001', 'ACon0_001477', 'ACon1_000543', 'BDBM23420', 'HMS503M07', 'HY-N0019R', 'K-251b', 'KBio1_001023', 'KBio2_000735', 'KBio2_003303', 'KBio2_005871', 'KBio3_001241', 'NINDS_001023', ""7,4'-Dihydroxy-isoflavone (3a)"", 'HMS1922P18', 'HMS2233H24', 'HMS3261C06', 'HMS3267J04', 'HMS3370C03', 'HMS3412O12', 'HMS3468L18', 'HMS3649B20', 'HMS3655A18', 'HMS3676O12', 'AMY25222', 'BCP28286', 'HY-N0019', 'Tox21_201444', 'Tox21_303650', 'Tox21_500412', 'CCG-38357', 'HB2488', 'LMPK12050038', 's1849', ""Daidzein (4',7-Dihydroxyisoflavone)"", '7-hydroxy-3-(4-hydroxyphenyl)-4H-', 'AKOS002385052', 'AC-6035', 'Daidzein, purum, >=98.0% (TLC)', 'DB13182', 'KS-5260', 'LP00412', 'SDCCGMLS-0066422.P001', 'SDCCGSBI-0050397.P003', 'IDI1_001023', 'SMP1_000089', 'NCGC00015365-01', 'NCGC00015365-02', 'NCGC00015365-03', 'NCGC00015365-04', 'NCGC00015365-05', 'NCGC00015365-06', 'NCGC00015365-07', 'NCGC00015365-08', 'NCGC00015365-09', 'NCGC00015365-10', 'NCGC00015365-11', 'NCGC00015365-12', 'NCGC00015365-13', 'NCGC00015365-14', 'NCGC00015365-15', 'NCGC00015365-16', 'NCGC00015365-17', 'NCGC00015365-18', 'NCGC00015365-31', 'NCGC00025156-01', 'NCGC00025156-02', 'NCGC00025156-03', 'NCGC00025156-04', 'NCGC00025156-05', 'NCGC00025156-06', 'NCGC00025156-07', 'NCGC00025156-08', 'NCGC00025156-09', 'NCGC00025156-10', 'NCGC00168978-01', 'NCGC00168978-02', 'NCGC00257367-01', 'NCGC00258995-01', 'NCGC00261097-01', '1ST40144', 'SY049259', 'DAIDZEIN (CONSTITUENT OF ASTRAGALUS)', 'CS-0694988', 'D2668', 'DAIDZEIN (CONSTITUENT OF RED CLOVER)', 'EU-0100412', 'NS00010903', 'SW218107-2', '7-hydroxy-3-(4-hydroxyphenyl)-chromen-4-one', 'D 7802', 'EN300-116213', 'S00273', 'US8552057, 7', 'AB00052712-08', 'AB00052712_10', 'DAIDZEIN (CONSTITUENT OF SOY ISOFLAVONES)', 'DAIDZEIN (CONSTITUENT OF ASTRAGALUS) [DSC]', 'Daidzein, primary pharmaceutical reference standard', 'Q408732', 'DAIDZEIN (CONSTITUENT OF RED CLOVER) [DSC]', 'Q-200924', 'SR-01000075492-1', 'SR-01000075492-3', 'SR-01000075492-7', 'SR-01000075492-8', 'BRD-K42095107-001-02-3', 'BRD-K42095107-001-05-6', 'BRD-K42095107-001-08-0', 'SR-01000075492-12', '7-Hydroxy-3-(4-hydroxyphenyl)-4H-1- benzopyran-4-one', '80E3ED75-D852-4D97-9BD6-B5ADE7EA25A1', 'DAIDZEIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]', 'Z1494829514', '7-Hydroxy-3-(4-hydroxy-phenyl)-4H-1-benzo-pyran-4-one', 'Daidzein, United States Pharmacopeia (USP) Reference Standard', 'Daidzein, Pharmaceutical Secondary Standard; Certified Reference Material', 'ZF1', '7-HYDROXY-3-(4-HYDROXYPHENYL)CHROMONE', ""4',7-Dihydroxyisoflavone, 97%"", 'ALBB-015933', 'BBL010490', 'STK801626', 'BB 0259520', 'FT-0603419', 'FT-0665448', 'FT-0665449', 'daidzein', 'Daidzein', '486-66-8']"	254.057909	2.03783	both	mcebio	pluskal_mce_1D3_C19_id
ZBSGKPYXQINNGF-UHFFFAOYSA-N	ZBSGKPYXQINNGF	O=C(O)CNC(=O)c1cnccc1	O=C(O)CNC(=O)c1cnccc1	Nicotinuric acid	['Nicotinuric acid', '583-08-4', 'Nicotinylglycine', '2-(Nicotinamido)acetic acid', 'N-Nicotinoylglycine', 'Nicotinoylglycine', 'Nicotinoyl-glycine', 'N-Nicotinylglycine', 'N-(Pyridin-3-ylcarbonyl)glycine', 'Glycine, N-(3-pyridinylcarbonyl)-', 'Nicotinurate', 'Glycine, N-nicotinoyl-', '2-[(3-Pyridinylcarbonyl)amino]acetic acid', 'MFCD00023578', '2-(pyridine-3-carbonylamino)acetic acid', 'CHEBI:7563', '77V5315PIU', 'NSC-71273', '2-[(pyridin-3-yl)formamido]acetic acid', 'n-nicotinoyl-glycine', 'UNII-77V5315PIU', 'N-Nicotinurate', 'N-Nicotinuric acid', 'EINECS 209-497-0', 'NSC 71273', 'bmse000708', 'Oprea1_707292', 'N-nicotinoyl-(8CI)-Glycine', 'SCHEMBL351962', 'CHEMBL458725', 'N-(3-pyridinylcarbonyl)-glycine', 'DTXSID50207022', '(NICOTINOYLAMINO)ACETIC ACID', 'NSC71273', 's3322', '2-(NICOTINYLAMINO)ACETIC ACID', '2-(pyridin-3-ylformamido)acetic acid', 'AKOS000133441', 'N-(3-pyridinylcarbonyl)-(9CI)-glycine', 'AS-59081', 'SY041590', '[(3-Pyridinylcarbonyl)amino]acetic acid #', 'HY-113353', 'CS-0062277', 'N0092', 'NS00014892', 'C05380', 'EN300-107990', 'F19167', 'A869480', 'Q27107528', 'Z239129822', 'A346B81A-6C0D-4148-8571-4C4A8C9B5974', 'ALBB-015429', 'BBL027892', 'STL124046', 'DB-053180', 'FT-0632437', 'FT-0672725', 'Nicotinuric acid', 'Nicotinuric acid', '583-08-4']	180.053492	-0.1587100000000003	both	mcebio	pluskal_mce_1D3_C19_id
BSYNRYMUTXBXSQ-UHFFFAOYSA-N	BSYNRYMUTXBXSQ	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)O	aspirin	"['aspirin', 'ACETYLSALICYLIC ACID', '50-78-2', '2-Acetoxybenzoic acid', '2-(Acetyloxy)benzoic acid', 'Acetosal', 'O-Acetylsalicylic acid', 'o-Acetoxybenzoic acid', 'Acenterine', 'Acetophen', 'Acylpyrin', 'Easprin', 'Ecotrin', 'Acetylsalicylate', 'Salicylic acid acetate', 'Acetosalin', 'Aspirdrops', 'Polopiryna', 'Salcetogen', 'Aceticyl', 'Acetonyl', 'Acetylin', 'Acidum acetylsalicylicum', 'Benaspir', 'Colfarit', 'Empirin', 'Endydol', 'Measurin', 'Rhodine', 'Saletin', 'o-Carboxyphenyl acetate', 'Enterosarein', 'Enterosarine', 'Acetisal', 'Acetylsal', 'Aspirine', 'Bialpirinia', 'Entericin', 'Enterophen', 'Micristin', 'Pharmacin', 'Premaspin', 'Salacetin', 'Solpyron', 'Temperal', 'Acesal', 'Acisal', 'Asagran', 'Asteric', 'Duramax', 'Ecolen', 'Extren', 'Globoid', 'Helicon', 'Idragin', 'Rhonal', 'Aspro', 'Novid', 'Rheumintabletten', 'Yasta', 'Solprin acid', 'Benzoic acid, 2-(acetyloxy)-', 'Acimetten', 'Bialpirina', 'Claradin', 'Clariprin', 'Delgesic', 'Entrophen', 'Globentyl', 'Neuronika', 'Acetilum acidulatum', 'Cemirit', 'Decaten', 'Levius', 'Pirseal', 'Solfrin', 'Acetilsalicilico', 'Adiro', 'Aspec', 'Acetosalic acid', '2-acetyloxybenzoic acid', 'Dolean pH 8', 'Triple-sal', 'Spira-Dine', 'ZORprin', 'Contrheuma retard', 'Bi-prin', 'XAXA', 'Acido acetilsalicilico', 'Acide acetylsalicylique', 'Persistin', 'Bayer', '2-Carboxyphenyl acetate', 'A.S.A. empirin', 'ASA', '8-hour Bayer', 'Endosprin', 'Kapsazal', 'Asatard', 'Durlaza', 'Bayer Plus', 'Acetylsalicylsaure', 'Rheumin tabletten', 'Solprin', 'Tasprin', 'Nu-seals aspirin', 'Salicylic acid, acetate', 'Acido O-acetil-benzoico', 'Kyselina acetylsalicylova', '2-Acetoxybenzenecarboxylic acid', 'Acetylsalicylsaeure', 'Azetylsalizylsaeure', 'SP 189', 'St. Joseph Aspirin for Adults', 'A.S.A.', 'St. Joseph', 'Kyselina 2-acetoxybenzoova', 'AC 5230', 'Acetylsalicyclic acid', 'Acetylsalicylicum acidum', 'Aspropharm', 'Cardioaspirin', 'Acetard', 'CHEBI:15365', 'acetyl salicylate', 'S-211', 'ECM', 'NSC-27223', 'acide 2-(acetyloxy)benzoique', 'Bayer Extra Strength Aspirin for Migraine Pain', 'Aspirin (Standard)', 'NSC-406186', 'R16CO5Y76E', 'DTXSID5020108', '2-(acetyloxy)benzoate', 'o-(Acetyloxy)benzoic acid', 'benzoic acid, 2-acetoxy-', 'BAY1019036', 'DTXCID50108', 'Acetylsalicylic acid (who-ip)', 'AXOTAL COMPONENT ASPIRIN', 'AZDONE COMPONENT ASPIRIN', 'CODOXY COMPONENT ASPIRIN', 'AGGRENOX COMPONENT ASPIRIN', 'Aspirin form II', 'DUOCOVER COMPONENT ASPIRIN', 'EXCEDRIN COMPONENT ASPIRIN', 'FIORINAL COMPONENT ASPIRIN', 'NORGESIC COMPONENT ASPIRIN', 'PERCODAN COMPONENT ASPIRIN', 'Q-GESIC COMPONENT ASPIRIN', 'ROXIPRIN COMPONENT ASPIRIN', 'VICOPRIN COMPONENT ASPIRIN', 'YOSPRALA COMPONENT ASPIRIN', 'DUOPLAVIN COMPONENT ASPIRIN', 'EQUAGESIC COMPONENT ASPIRIN', 'INVAGESIC COMPONENT ASPIRIN', 'LANORINAL COMPONENT ASPIRIN', 'MICRAININ COMPONENT ASPIRIN', 'ROBAXISAL COMPONENT ASPIRIN', 'component of Midol', 'ASPIRIN COMPONENT OF AXOTAL', 'ASPIRIN COMPONENT OF AZDONE', 'ASPIRIN COMPONENT OF CODOXY', 'NSC27223', 'ORPHENGESIC COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF AGGRENOX', 'ASPIRIN COMPONENT OF DUOCOVER', 'ASPIRIN COMPONENT OF EXCEDRIN', 'ASPIRIN COMPONENT OF FIORINAL', 'ASPIRIN COMPONENT OF NORGESIC', 'ASPIRIN COMPONENT OF PERCODAN', 'ASPIRIN COMPONENT OF Q-GESIC', 'ASPIRIN COMPONENT OF ROXIPRIN', 'ASPIRIN COMPONENT OF VICOPRIN', 'ASPIRIN COMPONENT OF YOSPRALA', 'SYNALGOS-DC COMPONENT ASPIRIN', 'component of Synirin', 'ASPIRIN COMPONENT OF DUOPLAVIN', 'ASPIRIN COMPONENT OF EQUAGESIC', 'ASPIRIN COMPONENT OF INVAGESIC', 'ASPIRIN COMPONENT OF LANORINAL', 'ASPIRIN COMPONENT OF MICRAININ', 'ASPIRIN COMPONENT OF ROBAXISAL', 'MFCD00002430', 'NSC406186', 'component of Zactirin', 'MEPRO-ASPIRIN COMPONENT ASPIRIN', 'PERCODAN-DEMI COMPONENT ASPIRIN', 'PRAVIGARD PAC COMPONENT ASPIRIN', 'SOMA COMPOUND COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF ORPHENGESIC', 'component of Coricidin', 'component of Persistin', 'component of Robaxisal', 'o-Acetoxybenzoate', 'ASPIRIN COMPONENT OF SYNALGOS-DC', 'DARVON COMPOUND COMPONENT ASPIRIN', 'INVAGESIC FORTE COMPONENT ASPIRIN', 'TALWIN COMPOUND COMPONENT ASPIRIN', 'NCGC00015067-04', 'Acetysal', 'ACIDUM ACETYLSALICYLICUM (WHO-IP)', 'ASPIRIN COMPONENT OF MEPRO-ASPIRIN', 'ASPIRIN COMPONENT OF PERCODAN-DEMI', 'ASPIRIN COMPONENT OF PRAVIGARD PAC', 'ASPIRIN COMPONENT OF SOMA COMPOUND', 'Istopirin', 'Magnecyl', 'Medisyl', 'Polopirin', 'ORPHENGESIC FORTE COMPONENT ASPIRIN', 'Ronal', 'ASPIRIN COMPONENT OF DARVON COMPOUND', 'ASPIRIN COMPONENT OF INVAGESIC FORTE', 'ASPIRIN COMPONENT OF TALWIN COMPOUND', 'ASPIRIN (MART.)', 'ASPIRIN [MART.]', 'Bayer Buffered', 'ASPIRIN COMPONENT OF ORPHENGESIC FORTE', 'Aspro Clear', 'component of Ascodeen-30', 'ASPIRIN (USP-RS)', 'ASPIRIN [USP-RS]', 'WLN: QVR BOV1', 'aspirin (acetylsalicylic acid)', 'AcetylsalicylicAcid', 'Aspirina 03', 'Acetylsalycilic acid', 'acetyl salicylic acid', 'ASPIRIN (USP MONOGRAPH)', 'ASPIRIN [USP MONOGRAPH]', 'component of Darvon with A.S.A', 'Bayer Aspirin 8 Hour', 'Asaphen', 'Aspalon', 'Asprin', ""Bayer Children's Aspirin"", 'Nu-seals', 'component of St. Joseph Cold Tablets', 'Aspir-Mox', 'Durlaza ER', 'Acetylsalicylsaure [German]', 'CAS-50-78-2', 'Acetoxybenzoic acid', 'Acetysalicylic acid', 'AIN', 'SMR000059138', 'Ascoden-30', 'CCRIS 3243', 'HSDB 652', 'Acide acetylsalicylique [French]', 'Acido acetilsalicilico [Italian]', 'Kyselina acetylsalicylova [Czech]', 'Acido O-acetil-benzoico [Italian]', 'SR-01000075668', 'Kyselina 2-acetoxybenzoova [Czech]', 'EINECS 200-064-1', 'NSC 27223', 'Aspirin [USP:BAN:JAN]', 'Bayer Enteric 325 mg Regular Strength', 'BRN 0779271', 'vetality', 'Bay E4465', 'UNII-R16CO5Y76E', 'Bayer Enteric 81 mg Adult Low Strength', 'Cardioaspirina', 'Acetyonyl', 'Angettes', 'Asacard', 'Ascolong', 'Aspirina', 'AspirinChewable', 'Bayer Enteric 500 mg Arthritis Strength', 'Cardiprin', 'Claragine', 'Colsprin', 'Encaprin', 'Fasprin', 'Medpurine', 'Miniasal', 'Salospir', 'Acesan', 'careone aspirin', 'Toldex', 'Aramark Aspirin', 'Aspirin Powder', 'Aspirin Regimen', 'AspirinEC', 'Canine Aspirin', 'Coated Aspirin', 'Enteric Aspirin', 'Equate Aspirin', 'Leader Aspirin', 'Rapidol Aspirin', 'Rexall Aspirin', 'Sunmark Aspirin', 'Topcare Aspirin', 'AI3-02956', 'Aspirin Bolus', 'Aspirin Nsaid', 'Bayer Aspirin', 'Rugby Aspirin', 'Aspi-cor', 'Buffered Aspirin', 'Chewable Aspirin', 'Equaline Aspirin', 'Geritrex Aspirin', 'McKesson Aspirin', 'AspirinNSAID', 'Azetylsalizylsaure', 'Aspirin EC', 'aspirinpain relief', 'Childrens Aspirin', 'Unishield Aspirin', 'ASA Empirin', '1oxr', '2-Acetoxybenzoate', 'Aspirin 5 Grain', 'Care One Aspirin', 'Bufferin Arthritis', 'ULINE Aspirin', 'CAREALL Aspirin', 'MooreBrand Aspirin', 'Aspica (Aspirin)', 'Aspirin 81mg', 'Dg Health Aspirin', 'Medi-first Aspirin', 'Basic Care Aspirin', 'caring mill aspirin', 'Dr Pausins Aspirin', 'Good Sense Aspirin', 'rugby adult aspirin', 'Aspirin 325mg', 'Aspirin 81', 'Aspirin 81 mg', 'Aspirin,(S)', 'Up and Up Aspirin', 'Aspalon (JAN)', 'Durlaza (TN)', 'Easprin (TN)', 'Health Mart Aspirin', 'MBR Aspirin Powder', 'Pain Relief Aspirin', 'Solves-aspirinCherry', 'Aspirin 325 mg', 'Aspirin Pain reliver', 'Tri-buffered Aspirin', 'acetyl-salicylic acid', 'Aspirin 325', 'Aspirin 50 CT', 'AspirinEnteric Coated', 'ASPRISOL', 'Crane Safety Aspirin', 'equate aspirinchewable', 'Health Sense Ecpirin', 'Henry Schein Aspirin', 'sunmark adult aspirin', 'Travel Savvy Aspirin', 'VAZALORE', 'ASPIRINLow Strength', 'acetyl salicyclic acid', 'Adult Aspirin Regimen', 'Aspirin Bolus-240', 'AspirinDelayed Release', 'Bayer Aspirin Regimen', 'Bayer Genuine Aspirin', 'Direct Safety Aspirin', 'Moore Medical Aspirin', 'o-(Acetyloxy)benzoate', 'Rapid Comfort Aspirin', 'Safety Coated Aspirin', 'signature care aspirin', 'Aspirinregular strength', 'ASSURED ASPIRIN', 'Percodan (Salt/Mix)', 'Adult Chewable Aspirin', 'Biovanta Double Action', 'Enteric Coated Aspirin', 'Extra Strength Aspirin', 'ADVANCED ASPIRIN', 'Ascriptin (Salt/Mix)', 'Micrainin (Salt/Mix)', 'VALUMEDS ASPIRIN', '2-acetoxy benzoic acid', 'Aspirin tablet 325mg', 'Chewable Aspirin 81mg', 'Dye-Free Aspirin 81', 'Family Wellness Aspirin', 'Physicians Care Aspirin', 'RHODINE NC RP', 'Signature Care Aspririn', 'Spectrum_001245', '2-Acetylsalicyclic acid', 'First Aid Only Aspirin', 'Acide acetyl salicylique', 'ASPIRIN [VANDF]', 'Medique at Home Aspirin', 'ASPIRIN [HSDB]', 'Aspirin Regular Strength', 'Ecotrin Regular Strength', 'Medi-First Plus Aspirin', 'Medique Products Aspirin', 'Regular Strength Aspirin', 'Salicylic acid, acetyl-', 'ASPIRIN [JAN]', 'Bayer PlusExtra Strength', 'Circle K Aspirin 325', 'Pharbest Aspirin 325mg', 'ASPIRIN [MI]', 'CHEMBL25', 'health mart adult aspirin', 'Spectrum2_001899', 'Spectrum3_001295', 'Spectrum4_000099', 'Spectrum5_000740', 'Aspirin (JP17/USP)', 'Lopac-A-5376', 'Salycylacetylsalicylic acid', 'ASPIRIN480', 'BAYER 500 mg', 'Chronic Pain/Fever Relief', 'CARDIASPIRIN PROTECT', 'NobleAid PAIN RELIEVER', 'Berkley and Jensen Aspirin', 'Epitope ID:114151', 'Percodan Demi (Salt/Mix)', 'Soma Compound (Salt/Mix)', 'EC 200-064-1', 'Acetylsalicylic acid, 99%', 'ASPIRINEXTRA STRENGTH', 'cid_2244', 'Pravigard PAC (Salt/Mix)', 'SCHEMBL1353', 'Up and Up Chewable Aspirin', 'ASPIRIN BOLUS-480', 'AspirinEnteric Safety Coated', 'AspirinEnteric Safety-Coated', 'Regular Strength Aspirin EC', '2-(Acetyloxy)-benzoic acid', 'Bay-e-4465', 'Plus PharmaNSAID 325 mg', '365 Everyday Value Aspirin', 'Alka-Seltzer Original Flavor', 'Aspirin 81mg Enteric coated', 'AspirinLow Strength, Enteric', 'Critical Care Aspirin To Go', 'Lopac0_000038', 'ASPIRIN 325 MG EC', 'KBioGR_000398', 'KBioGR_002271', 'KBioSS_001725', 'KBioSS_002272', '4-10-00-00138 (Beilstein Handbook Reference)', 'MLS001055329', 'MLS001066332', 'MLS001336045', 'MLS001336046', 'ASPIRIN [ORANGE BOOK]', 'BAYER Aspirin Extra Strength', 'BIDD:GT0118', 'DivK1c_000555', 'Lil Drug Store Aspirin 325', 'SPECTRUM1500130', 'Aspirin 81 mg Enteric Coated', 'Bayer Aspirin Regimen Chewable', 'Bayer Chewable-Aspirin Regimen', 'Good Neighbor Pharmacy Aspirin', 'Rapidol Aspirin Display 2x25', 'SPBio_001838', 'Acetylsalicylic acid, >=99%', 'Buffered AspirinFor Small Dogs', 'GTPL4139', 'O-Acetylsalicylic acid; Aspirin', 'MBR Aspirin Bolus 240 Grains', 'BDBM22360', 'HMS501L17', 'KBio1_000555', 'KBio2_001725', 'KBio2_002271', 'KBio2_004293', 'KBio2_004839', 'KBio2_006861', 'KBio2_007407', 'KBio3_002149', 'KBio3_002751', 'Empirin with Codeine (Salt/Mix)', 'Pharbest Regular Strength Aspirin', 'Value PharmaAspirin Pain Reliever', 'Acetylsalicylic acid, >=99.0%', 'cMAP_000006', 'component of Zactirin (Salt/Mix)', 'First Aid Direct Chewable Aspirin', 'NINDS_000555', 'ASPIRIN Analgesic and Antipyretic', 'HMS1920E13', 'HMS2090G03', 'HMS2091K13', 'HMS2233L18', 'HMS3260G17', 'HMS3372N15', 'HMS3656N14', 'HMS3715P19', 'HMS3866L03', 'HMS3885G03', 'Pharmakon1600-01500130', 'ACETYLSALICYLIC ACID [INCI]', 'Bayer Aspirin Regimenenteric coated', 'BCP21790', 'STR01551', 'ACETYLSALICYLIC ACID; ASPIRIN', 'BAYER AspirinExtra Strength Caplets', 'Tox21_110076', 'Tox21_202117', 'Tox21_300146', 'Tox21_500038', 'Buffered aspirin, effervescent tablet', 'CCG-39490', 'HY-14654R', 'NSC755899', 's3017', 'ACETYLSALICYLIC ACID [WHO-DD]', 'Bufferin Regular Strength Pain Relief', 'enteric coated aspirinRegular Strength', 'AKOS000118884', 'Aspirin Enteric Coated Tablets 81 mg', 'component of Ascodeen-30 (Salt/Mix)', 'Tox21_110076_1', 'ACETYLSALICYLIC ACID [EMA EPAR]', 'ACETYLSALICYLICUM ACIDUM [HPUS]', 'Aspirin 81 mg Delayed Release Tablets', 'CS-2001', 'DB00945', 'LP00038', 'NSC-755899', 'PL-2200', 'SDCCGSBI-0050027.P005', 'Value PharmaPain RelieverExtra Strength', 'AspirinEnteric Coated, Regular Strength', 'BAY-1019036', 'IDI1_000555', 'Regular Strength Enteric Coated Aspirin', 'ACETYLSALICYLIC ACID [GREEN BOOK]', 'Acetylsalicylic acid, analytical standard', 'Aspirin Delayed Release Tablets, 81 mg', 'Buffered AspirinFor Medium to Large Dogs', 'Coraspirin 81 mg Enteric Coasted Tablet', 'NCGC00015067-01', 'NCGC00015067-02', 'NCGC00015067-03', 'NCGC00015067-05', 'NCGC00015067-06', 'NCGC00015067-07', 'NCGC00015067-08', 'NCGC00015067-09', 'NCGC00015067-10', 'NCGC00015067-11', 'NCGC00015067-12', 'NCGC00015067-13', 'NCGC00015067-14', 'NCGC00015067-24', 'NCGC00015067-26', 'NCGC00090977-01', 'NCGC00090977-02', 'NCGC00090977-03', 'NCGC00090977-04', 'NCGC00090977-05', 'NCGC00090977-06', 'NCGC00090977-07', 'NCGC00254034-01', 'NCGC00259666-01', 'NCGC00260723-01', 'Aspirin, meets USP testing specifications', 'HY-14654', 'NCI60_002222', 'ACETYLSALICYLIC ACID [EP MONOGRAPH]', 'Aspirin 81mg Enteric coatedDelayed Release', 'Cardioaspirin 81 mg Enteric Coated Tablet', 'SBI-0050027.P004', 'UNM-0000306102', 'component of Darvon with A.S.A (Salt/Mix)', 'CS-0694916', 'EU-0100038', 'NS00000658', 'SW199665-2', 'CARISOPRODOL COMPOUND COMPONENT ASPIRIN', 'EN300-19606', 'A 5376', 'Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile', 'C01405', 'D00109', 'E80792', 'Q18216', 'Safety Coated Aspirin 325 mg Regular Strength', 'AB00051918-08', 'AB00051918_09', 'AB00051918_10', 'ASPIRIN COMPONENT OF CARISOPRODOL COMPOUND', 'Arthritis Pain Formula Maximum Strength (Salt/Mix)', 'Health Mart Regular Strength Enteric Coated Aspirin', 'Natural Aspirin plus Tart Cherry Dietary Supplement', 'SR-01000075668-1', 'SR-01000075668-4', 'SR-01000075668-6', 'Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%', 'Aspirin 81mg Enteric coatedLow Strength Aspirin Regimen', 'Aspirin, British Pharmacopoeia (BP) Reference Standard', 'CLOPIDOGREL/ACETYLSALICYLIC ACID COMPONENT ASPIRIN', 'F2191-0068', 'Natural Aspirin plus Immune Supporting Dietary Supplement', 'Natural Aspirin plus Lemon and Honey Dietary Supplement', 'Z104474430', 'ACETYLSALICYLIC ACID (also part of CARBSALATE CALCIUM)', 'ASPIRIN COMPONENT OF CLOPIDOGREL/ACETYLSALICYLIC ACID', 'Aspirin, United States Pharmacopeia (USP) Reference Standard', 'D41527A7-A9EB-472D-A7FC-312821130549', 'Acetylsalicylic acid, European Pharmacopoeia (EP) Reference Standard', 'Acetylsalicylic acid, BioReagent, plant cell culture tested, >=99.0%', 'Acetylsalicylic acid for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12', '11126-35-5', 'Aspirin (Acetyl Salicylic Acid), Pharmaceutical Secondary Standard; Certified Reference Material', 'Aspirin USP-26', 'Aspirin USP (3080)', 'Aspirin USP (2080B)', 'Acetylsalicylic acid-[13C]', '(non-d)Acetylsalicylic Acid-d3', 'Acetylsalicylic acid-carboxy-14c', 'STL137674', 'DS-017139', 'FT-0655181', 'FT-0661360', 'Acetylsalicylic Acid; ASA', 'aspirin', 'Aspirin', '50-78-2']"	180.042259	0.79298	missing	mcebio	pluskal_mce_1D3_C19_id
WJCNZQLZVWNLKY-UHFFFAOYSA-N	WJCNZQLZVWNLKY	c1ccc2[nH]c(-c3cscn3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	thiabendazole	"['thiabendazole', '148-79-8', 'Tiabendazole', 'Mintezol', '2-(4-Thiazolyl)benzimidazole', 'Thiabenzole', 'Equizole', 'Minzolum', 'Omnizole', 'Lombristop', 'Thibenzole', 'Tiabendazol', 'Nemapan', 'Thiabendazol', 'Bovizole', 'Mintesol', 'Thibenzol', 'Pitrizet', 'Tebuzate', 'Tiabenda', 'Eprofil', 'Mertec', 'Mertect', 'Mycozol', 'Polival', 'Thiaben', 'Triasox', 'Tobaz', 'Tbdz', 'Thibenzole att', 'Top Form Wormer', 'APL-luster', 'Thibendole', 'Bioguard', 'Testo', 'Thibenzole 200', 'Tecto rph', 'Cropasal', 'Mertect 160', 'Sistesan', '2-(4-Thiazolyl)-1H-benzimidazole', 'Ormogal', 'Storite', 'Tecto 10P', 'Tecto 40F', 'Tecto 60', '4-(1H-Benzo[d]imidazol-2-yl)thiazole', 'Hokustar HP', 'Drawipas', 'Thiabendole', 'Biogard', 'Tecto', '2-(1,3-Thiazol-4-yl)-1H-benzimidazole', '4-(2-Benzimidazolyl)thiazole', 'Mertect lsp', 'Sanaizol 100', '1H-Benzimidazole, 2-(4-thiazolyl)-', 'Chemviron TK 100', 'TBZ 60W', 'Metasol TK 100', 'Thiabendazolum', 'Thiabenzazole', 'Thiprazole', 'Tiabendazolum', 'Mintezole', '2-(Thiazol-4-yl)benzimidazole', 'E-Z-Ex', 'Mertect 340f', 'Equizole A', 'Captan T', 'Tecto B', 'Helmindrax octelmin', 'MK 360', 'Tibimix 20', 'Tresaderm', 'Tubazole', '2-Thiazole-4-ylbenzimidazole', 'Hymush', 'Nemacin', 'Metasol TK-100', 'Syntol M100', '2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole', '2-(1,3-Thiazol-4-yl)benzimidazole', 'Equivet TZ', 'TBZ 6', 'Benzimidazole, 2-(4-thiazolyl)-', 'Arbotect', ""2-(4'-Thiazolyl)benzimidazole"", 'MK-360', 'Thiabendazole [BSI:ISO]', 'Mintezol (TN)', 'Thiabendazole (USP)', '5-(4-Thiazolyl)benzimidazole', 'Tiabendazole (JAN/INN)', '4-(1H-benzimidazol-2-yl)thiazole', '1yvm', 'G 491', 'RPH', 'NSC-90507', 'NSC-525040', 'Tiabendazole [INN]', 'N1Q45E87DT', 'Thiabendazole NH-d6', 'DTXSID0021337', 'CHEBI:45979', '2-(4-thiazolyl)-1h-benzoimidazole', 'NSC90507', 'MFCD00005587', 'CHEMBL625', 'E233', 'MLS000053094', 'DTXCID401337', 'NSC525040', '2-(4-THIAZOLYL)-BENZIMIDAZOLE', 'NCGC00016410-06', 'NCGC00016410-13', 'CAS-148-79-8', 'SMR000058170', '2-(1,3-thiazol-4-yl)-1H-benzoimidazole', '2-(1,3-thiazole-4-yl)-1H-benzimidazole', 'RTU Flowable Fungicide', '4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazole', 'TIABENDAZOLE (MART.)', 'TIABENDAZOLE [MART.]', 'Metasol tk 10', 'Tiabendazolum [INN-Latin]', 'Thiabendazole [USAN:BAN]', 'THIABENDAZOLE (USP-RS)', 'THIABENDAZOLE [USP-RS]', 'TBZ-6', '2-[4-Thiazoly]benzimidazole', 'Caswell No. 849A', 'Tiabendazolo', 'TIABENDAZOLE (EP IMPURITY)', 'TIABENDAZOLE [EP IMPURITY]', 'TIABENDAZOLE (EP MONOGRAPH)', 'TIABENDAZOLE [EP MONOGRAPH]', 'THIABENDAZOLE (USP MONOGRAPH)', 'THIABENDAZOLE [USP MONOGRAPH]', 'Tiabendazol [INN-Spanish, French]', 'WLN: T56 BM DNJ C-ET5N CSJ', 'Metasol TK 25', 'CCRIS 4510', 'Thiabendazole [ISO]', '4-(1H-benzimidazol-2-yl)-1,3-thiazole', 'HSDB 2027', '2-Thiazol-4-yl-1H-benzoimidazole', 'SR-01000000188', 'EINECS 205-725-8', 'NSC 90507', 'EPA Pesticide Chemical Code 060101', 'NSC 525040', 'Thiabendazole [USAN:USP]', 'BRN 0611403', 'UNII-N1Q45E87DT', 'Merfect', '2-(4-Thiazoly)-benzimidazole', 'AI3-50598', 'MSD 18', 'Tiabendazole, INN', 'Thiabendazole(usan)', 'Prestwick_813', 'TECTA', 'TECTAB', 'Thiabendazole, 98%', 'Spectrum_000039', 'CPD000058170', 'Thiabendazole 100 microg/mL in Methanol', 'Opera_ID_336', 'TBZ (FUNGICIDE)', 'E-Z-EX Wormer Pellets', 'Thiabendazole 10 microg/mL in Acetonitrile', 'Prestwick0_000524', 'Prestwick1_000524', 'Prestwick2_000524', 'Prestwick3_000524', 'Spectrum2_001331', 'Spectrum3_001407', 'Spectrum4_000354', 'Spectrum5_001009', 'THIABENDAZOLE [MI]', 'TIABENDAZOLE [JAN]', 'NCIOpen2_005709', 'THIABENDAZOLE [HSDB]', 'THIABENDAZOLE [INCI]', 'THIABENDAZOLE [USAN]', 'Pesticide Code: 060101', 'SCHEMBL19842', 'SYNTOL M 100', 'BSPBio_000507', 'BSPBio_003054', 'KBioGR_000787', 'KBioSS_000399', 'THIABENDAZOLE [VANDF]', '2(4-thiazolyl)-benzimidazole', 'MLS000069718', 'BIDD:ER0372', 'DivK1c_000072', 'SPECTRUM1500570', 'TIABENDAZOLE [WHO-DD]', 'TIABENDAZOLE [WHO-IP]', 'SPBio_001481', 'SPBio_002428', 'E-Z-EX Wormer Mintrate Block', 'BPBio1_000559', 'GTPL7304', 'Thiabendazole, >=99%, powder', 'HMS500D14', 'KBio1_000072', 'KBio2_000399', 'KBio2_002967', 'KBio2_005535', 'KBio3_002274', 'D01AC06', 'P02CA02', 'NINDS_000072', 'HMS1569J09', 'HMS1921E05', 'HMS2092M07', 'HMS2096J09', 'HMS2230F20', 'HMS3259E20', 'HMS3372E11', 'HMS3655E08', 'HMS3713J09', 'Pharmakon1600-01500570', 'THIABENDAZOLE [GREEN BOOK]', 'THIABENDAZOLE [ORANGE BOOK]', 'AMY22461', 'BCP19179', 'HY-B0263', 'Tox21_110427', 'Tox21_202397', 'Tox21_300970', 'BDBM50121347', 'CCG-39633', 'NSC757347', 's1739', ""2-(4'-THIAZOYL)BENZIMIDAZOLE"", 'AKOS000120940', 'Tox21_110427_1', 'DB00730', 'NC00593', 'NSC-757347', 'SDCCGMLS-0002984.P003', 'IDI1_000072', 'USEPA/OPP Pesticide Code: 060101', 'NCGC00016410-01', 'NCGC00016410-02', 'NCGC00016410-03', 'NCGC00016410-04', 'NCGC00016410-05', 'NCGC00016410-07', 'NCGC00016410-08', 'NCGC00016410-09', 'NCGC00016410-10', 'NCGC00016410-11', 'NCGC00016410-12', 'NCGC00016410-14', 'NCGC00016410-15', 'NCGC00016410-18', 'NCGC00016410-21', 'NCGC00021671-04', 'NCGC00021671-05', 'NCGC00021671-06', 'NCGC00021671-07', 'NCGC00021671-08', 'NCGC00021671-09', 'NCGC00021671-10', 'NCGC00254873-01', 'NCGC00259946-01', 'AC-10139', 'LS-07459', 'NCI60_004280', 'NCI60_042006', 'SY036760', 'MLS-0002984.P004', 'SBI-0051531.P003', 'AB00052107', 'FT-0608694', 'NS00007958', 'SW196947-3', 'T0830', '2-(1,3-Thiazol-4-yl)-1H-benzimidazole #', 'EN300-20737', 'Thiabendazole, BAN, BSI, ISO, JMAF, USAN', 'C07131', 'D00372', 'E70385', 'AB00052107_17', 'AB00052107_18', 'Thiabendazole, PESTANAL(R), analytical standard', 'A808809', 'Q424986', 'SR-01000000188-2', 'SR-01000000188-4', 'SR-01000000188-5', 'W-108097', 'BRD-K77695569-001-05-2', 'BRD-K77695569-001-16-9', 'BRD-K77695569-001-28-4', 'Z104480436', 'Thiabendazole, certified reference material, TraceCERT(R)', 'Thiabendazole, BioReagent, plant cell culture tested, powder', 'Tiabendazole, European Pharmacopoeia (EP) Reference Standard', 'Thiabendazole, United States Pharmacopeia (USP) Reference Standard', 'Thiabendazole, Pharmaceutical Secondary Standard; Certified Reference Material', 'ALBB-023635', 'STK394289', 'DB-042952', 'thiabendazole', 'Thiabendazole', '148-79-8']"	201.036068	1.87796	positive	mcebio	pluskal_mce_1D3_C19_id
KXGVEGMKQFWNSR-LLQZFEROSA-N	KXGVEGMKQFWNSR	CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	DEOXYCHOLIC ACID	['DEOXYCHOLIC ACID', '83-44-3', 'deoxycholate', 'Desoxycholic acid', 'Cholerebic', 'Cholorebic', 'Choleic acid', 'Degalol', 'Deoxycholatic acid', 'Droxolan', 'Pyrochol', 'Septochol', 'Desoxycholsaeure', '7alpha-Deoxycholic acid', '3alpha,12alpha-Dihydroxy-5beta-cholanic acid', 'Cholic acid, deoxy-', 'Dihydroxycholanoic acid', '7-Deoxycholic acid', 'ATX-101', 'Deoxy cholic acid', '3,12-Dihydroxycholanic acid', '(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid', 'Kybella', '5-beta-Deoxycholic acid', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid', 'Desoxycholic acid [NF]', 'Desoxycholsaeure [German]', 'NSC 8797', 'NSC-8797', 'UNII-005990WHZZ', 'CCRIS 1627', 'DWJ211', 'HSDB 293', 'CHEBI:28834', 'DWJ-211', 'NSC8797', '005990WHZZ', 'EINECS 201-478-5', 'ATX-101 (DEOXYCHOLIC ACID)', 'MFCD00003673', '(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '7.alpha.-Deoxycholic acid', '3-alpha,12-alpha-Dihydroxy-5-beta-cholanoic acid', '3-alpha,12-alpha-Dihydroxycholansaeure', 'BRN 3219882', '5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-', '3.alpha.,12.alpha.-Dihydroxycholanic acid', 'Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta,12alpha)-', 'DTXSID0042662', '3,12-Dihydroxycholan-24-oic acid, (3alpha,5beta,12alpha)-', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-', '3-alpha,12-alpha-Dihydroxycholansaeure [German]', '17-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol', '4-10-00-01608 (Beilstein Handbook Reference)', 'l7-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol', '3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid', '5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)-', 'Desoxycholsaure', 'DEOXYCHOLIC ACID (II)', 'DEOXYCHOLIC ACID [II]', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanic acid', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanoic acid', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid', 'DEOXYCHOLIC ACID (USP-RS)', 'DEOXYCHOLIC ACID [USP-RS]', '17.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3.alpha.,12.alpha.-diol', 'DEOXYCHOLIC ACID (EP IMPURITY)', 'DEOXYCHOLIC ACID [EP IMPURITY]', 'DEOXYCHOLIC ACID (USP MONOGRAPH)', 'DEOXYCHOLIC ACID [USP MONOGRAPH]', 'ATX 101', 'DXC', 'SMR000112166', 'URSODEOXYCHOLIC ACID IMPURITY E (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY E [EP IMPURITY]', 'Cholanoic Acid;Desoxycholic acid', 'Deoxycholatate', 'de-oxycholate', 'deoxy-Cholate', 'Deoxycholic acid [USAN:INN]', 'deoxycholic-acid', 'ATX101', '5b-Deoxycholate', '3alpha', '7-Deoxycholate', '3alpha,12alpha-Dihydroxycholanic acid', 'acido desoxicolico', 'Deoxycholic Acidc', 'deoxy-Cholic acid', 'acide desoxycholique', 'acidum deoxycholicum', '(4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta(a)phenanthren-17-yl)Pentanoic Acid', 'Kybella (TN)', '5b-Deoxycholic acid', '7-Desoxycholic acid', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-', '1e3v', 'Deoxycholic acid [INN]', 'Spectrum5_002007', 'bmse000833', 'SCHEMBL4300', 'Deoxycholic acid (NF/INN)', 'BIDD:PXR0198', 'GTPL610', 'MLS001066423', 'MLS001306460', 'DEOXYCHOLIC ACID [MI]', 'CHEMBL406393', 'DEOXYCHOLIC ACID [HSDB]', 'DEOXYCHOLIC ACID [INCI]', 'DEOXYCHOLIC ACID [USAN]', 'DESOXYCHOLIC ACID [FCC]', '5b-Cholanic acid-3a,12a-diol', 'DTXCID8022662', 'D11AX24', 'DESOXYCHOLIC ACID [VANDF]', 'DEOXYCHOLIC ACID [WHO-DD]', 'HMS2270H22', 'HY-N0593', 'Deoxycholic acid, >=98% (HPLC)', 'BDBM50375599', 'Deoxycholic acid, >=99.0% (T)', 'LMST04010040', 's4689', 'AKOS005622617', 'DEOXYCHOLIC ACID [ORANGE BOOK]', 'CCG-268565', 'CS-7613', 'DB03619', 'AS-13233', 'BP-13275', 'NCI60_041946', '3-.alpha.,12-.alpha.-Dihydroxycholansaeure', 'Deoxycholic acid, BioXtra, >=98% (HPLC)', 'NS00014820', '3alpha,12alpha-Dihydroxy-5beta-cholanoic acid', 'C04483', 'D10781', 'D85117', 'EN300-108204', 'Q425680', 'SR-01000765601', '5.beta.-Cholan-24-oic acid,12.alpha.-dihydroxy-', 'SR-01000765601-2', '3I+/-,12I+/--Dihydroxy-5I(2)-cholansA currencyure', '(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-oic Acid', 'Z1416203075', 'Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta, 12alpha)-', '5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy-', '3,12-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,12.alpha.)- #', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid (Deoxycholic Acid)', 'Cholan-24-oic acid,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-', 'Deoxycholic acid, 500 mug/mL in methanol, certified reference material', '(3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid', '17-BETA-(1-METHYL-3-CARBOXYPROPYL)-ETIOCHOLANE-3-ALPHA, 12-ALPHA-DIOL', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3-.alpha., 5-.beta.,12-.alpha.)-', 'Deoxycholic Acid (Desoxycholic Acid), United States Pharmacopeia (USP) Reference Standard', 'l7-.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3-.alpha.,12-.alpha.-diol', '(4R)-4-((3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', 'BBL013877', 'STK801948', '302-95-4', 'Deoxycholic acid sodium salt', 'Sodium deoxycholate', 'Sodium desoxycholate', 'Deoxycholate sodium', 'Desoxycholate sodium', 'Sodium 7-deoxycholate', 'Sodium deoxycholic acid', 'Deoxycholic acid, sodium salt', 'CHEBI:9177', 'DTXSID5033389', '3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid sodium salt', '436LS6U35Y', 'NCGC00091038-01', 'Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3a,5b,12a)-', 'DTXCID3013389', 'Na-Desoxycholat', 'MFCD00064139', 'Na-Desoxycholat [German]', 'Sodiumdeoxycholate', '3,12-Dihydroxy-cholan-24-oic acid monosodium salt, (3-alpha,5-beta,12-alpha)- (9CI)', 'CAS-302-95-4', 'sodium (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate', 'CCRIS 655', 'EINECS 206-132-7', 'sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate', 'Dihydroxy 3-12 cholanate de Na [French]', 'UNII-436LS6U35Y', 'Dihydroxy 3-12 cholanate de Na', 'Natrium-3-alpha,12-alpha-dihydroxycholanat [German]', 'deoxycholic acid sodium', 'Sodium 3-alpha,12-alpha-dihydroxy-5-beta-cholan-24-oate', 'Natrium-3-alpha,12-alpha-dihydroxycholanat', 'SCHEMBL37482', 'MLS002695906', 'CHEMBL1365278', 'HY-N0593A', 'SODIUM DESOXYCHOLATE [II]', 'SODIUM DEOXYCHOLATE [INCI]', 'Tox21_111066', 'Tox21_200896', '5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-, sodium salt', 'AKOS002391107', 'AKOS017345123', 'CS-8046', 'NSC 681065', '3,12-Dihydroxy-cholan-24-oic acid monosodium salt, (3-alpha,5-beta,12-alpha)-', 'Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3-alpha,5-beta,12-alpha)-', 'Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3alpha,5beta,12alpha)-', 'NCGC00258450-01', 'AC-24206', 'BP-31018', 'SMR001562102', 'Sodium deoxycholate, >=97% (titration)', 'Deoxycholic acid sodium salt, for electrophoresis', 'Q-200935', 'Q25474151', 'sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate', 'Sodium deoxycholate, Vetec(TM) reagent grade, >=97%', 'Sodium deoxycholate, BioXtra, >=98.0% (dry matter, NT)', '3-.ALPHA.,12-.ALPHA.-DIHYDROXY-5-.BETA.-CHOLAN-24-OIC ACID SODIUM SALT', 'Sodium deoxycholate, Suitable for manufacturing of diagnostic kits and reagents', 'Sodium;(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate', 'sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate', 'DEOXYCHOLIC ACID', 'Deoxycholic acid sodium salt', '302-95-4']	392.29266	4.477900000000005	negative	mcebio	pluskal_mce_1D3_C19_id
IVYPNXXAYMYVSP-UHFFFAOYSA-N	IVYPNXXAYMYVSP	OCc1c[nH]c2ccccc12	OCc1c[nH]c2ccccc12	Indole-3-carbinol	['Indole-3-carbinol', '700-06-1', '3-Indolemethanol', 'INDOLE-3-METHANOL', '(1H-Indol-3-yl)methanol', '3-Hydroxymethylindole', '1H-Indole-3-methanol', '1H-indol-3-ylmethanol', '3-Indolylcarbinol', 'Indinol', '(1H-Indol-3-yl)-methanol', '3-(Hydroxymethyl)indole', 'I3C', 'Indole 3-carbinol', 'MFCD00005632', 'NSC-525801', '1~{H}-indol-3-ylmethanol', 'DTXSID7031458', 'CHEBI:24814', 'C11E72455F', 'NCGC00090701-06', 'I0496', 'Indole 3 carbinol', 'SMR000385784', 'CCRIS 3261', 'EINECS 211-836-2', '1H-Indol-3-Yl-Methanol', 'NSC 525801', 'BRN 0121323', 'AI3-60090', '3-Indolecarbinol', 'UNII-C11E72455F', '3-Indolylmethanol', 'Prevention 4 (indole-3-carbinol)', 'I3C;3-Indolemethanol', 'Spectrum2_001710', 'Spectrum3_001973', 'BSPBio_003573', 'MLS001333161', 'MLS001333162', 'SCHEMBL195520', 'SPECTRUM1505320', 'SPBio_001700', 'CHEMBL155625', '3-Phenoxybenzylaminehydrochloride', 'DTXCID5011458', 'GTPL10047', 'KBio3_002949', 'HMS1789O22', 'HMS2235E10', 'HMS3369B02', 'HMS3651I18', 'HMS3749E07', 'INDOLE-3-CARBINOL [VANDF]', 'BCP00087', 'HY-N0170', 'INDOLE-3-CARBINOL  (I3C)', 'INDOLE-3-CARBINOL [WHO-DD]', 'Tox21_400055', 'CCG-38786', 'HSCI1_000097', 'Indole-3-methanol;3-Indole methanol', 'NSC525801', 's2313', 'AKOS001075120', 'AC-7583', 'CS-7780', 'DB12881', 'GS-0916', 'SB14958', 'SDCCGMLS-0065970.P001', 'SDCCGMLS-0065970.P002', 'SMP2_000172', 'NCGC00090701-01', 'NCGC00090701-02', 'NCGC00090701-03', 'NCGC00090701-04', 'NCGC00090701-05', 'NCGC00090701-07', 'CAS-700-06-1', 'SY015976', 'DB-011567', 'DB-228661', 'A9256', 'NS00005466', 'SW219849-1', 'EN300-18594', 'I-2100', 'A836732', 'SR-01000838318', 'Q1770257', 'SR-01000838318-3', 'BRD-K01815685-001-02-3', 'BRD-K01815685-001-07-2', 'Z85923165', 'FXK', '3-Indole methanol', 'indole-3-carbinole', '3-hydroxymethyl indole', 'ACT03591', 'FT-0615875', 'I3C; 3-Indolemethanol', 'Indole-3-carbinol', 'Indole-3-carbinol', '700-06-1']	147.068414	1.1770699999999998	missing	mcebio	pluskal_mce_1D3_C19_id
HVBACKJYWZTKCA-UHFFFAOYSA-N	HVBACKJYWZTKCA	CC(=O)OC1CCC(C)=CCCC(C)=CCC2(C(C)C)CCC1(C)O2	CC(=O)OC1CCC(C)=CCCC(C)=CCC2(C(C)C)CCC1(C)O2	incensole acetate	['incensole acetate', '34701-53-6', '(1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl) acetate', 'GTPL4220', '1,5,9-trimethyl-12-(propan-2-yl)-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl acetate', '12-isopropyl-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl acetate', 'Incensol acetate', 'FT-0775621', 'incensole acetate', 'Incensole Acetate', '34701-53-6']	348.266445	5.738700000000006	missing	mcebio	pluskal_mce_1D3_C19_id
XSVMFMHYUFZWBK-NSHDSACASA-N	XSVMFMHYUFZWBK	CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1	CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1	rivastigmine	['rivastigmine', '123441-03-2', 'Exelon', 'Prometax', 'ENA 713 free base', 'Rivastigmine Teva', 'Nimvastid', 'Exelon Patch', 'rivastigmine hexal', '(S)-Rivastigmine', 'S-Rivastigmine', 'Rivastigmine sandoz', '(S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate', 'SDZ ENA 713', 'SDZ-212-713', 'UNII-PKI06M3IW0', '3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', 'PKI06M3IW0', 'm-((S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', '(S)-3-(1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', 'Rivastigmine Transdermal System', 'SDZ 212-713', 'CHEBI:8874', 'ENA-713D', '[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate', 'ONO-2540', 'CHEMBL636', 'SDZ-212713', 'RIVASTIGMINE 1 A PHARMA', '3-((1S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', 'DTXSID7023564', 'Carbamic acid, ethylmethyl-, 3-((1S)-1-(dimethylamino)ethyl)phenyl ester', 'RIVASTIGMINE 3M HEALTH CARE LTD', 'Ethylmethylcarbamic acid 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester', 'Carbamic acid, ethylmethyl-, 3-(1-(dimethylamino)ethyl)phenyl ester, (S)-', 'RIVASTIGMINE (MART.)', 'RIVASTIGMINE [MART.]', 'RIVASTIGMINE (USP-RS)', 'RIVASTIGMINE [USP-RS]', '3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate', 'RIVASTIGMINE (EP MONOGRAPH)', 'RIVASTIGMINE [EP MONOGRAPH]', 'RIVASTIGMINE (USP MONOGRAPH)', 'RIVASTIGMINE [USP MONOGRAPH]', 'Carbamic acid, N-ethyl-N-methyl-, 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester', 'SR-05000001475', 'rivastigminum', 'Rivastigmina', '3-((1S)-1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate', 'MFCD00871496', 'Prometax (TN)', 'Rivastigmine [USAN:INN:BAN:JAN]', 'Rivastigmine.tartrate', 'Rivastigmine impurity D', 'RIVASTIGMINE [MI]', 'RIVASTIGMINE [INN]', 'RIVASTIGMINE [JAN]', 'RIVASTIGMINE [USAN]', 'SCHEMBL2764', 'RIVASTIGMINE [VANDF]', 'ethylmethylcarbamic acid 3-[1-(dimethylamino)ethyl]phenyl ester', 'MLS003876822', 'BIDD:GT0316', 'RIVASTIGMINE [WHO-DD]', 'Rivastigmine (JAN/USP/INN)', 'DTXCID703564', 'GTPL6602', 'RIVASTIGMINE [EMA EPAR]', 'BDBM10620', 'BDBM11682', 'AMY3808', 'N06DA03', 'XSVMFMHYUFZWBK-NSHDSACASA-N', 'HMS2089H18', 'HMS3715P15', 'HMS3885B18', 'RIVASTIGMINE [ORANGE BOOK]', '(S)-3-[1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', '(S)-N-ethyl-3-((1-dimethyl-amino)ethyl)-N-methylphenylcarbamate', '3-((1S)-1-(Dimethylamino)ethyl)phenyl  N-ethyl-N-methylcarbamate', 'AKOS015896334', 'AC-8250', 'CCG-221197', 'CS-0946', 'DB00989', 'NCGC00167531-03', 'NCGC00167531-17', 'AS-73448', 'HY-17368', 'SMR002203623', 'NS00000463', 'R0250', 'S4687', 'D03822', 'D82061', 'AB01275472-01', 'AB01275472_02', 'AB01275472_03', 'EN300-7403044', 'Q411887', 'SR-05000001475-1', 'SR-05000001475-2', 'W-200966', '[3-[(1S)-1-dimethylaminoethyl]phenyl] N-ethyl-N-methylcarbamate', '3-((1S)-1-(Dimethylamino)ethyl)phenyl N-ethyl N-methyl carbamate', 'Ethyl-methyl-carbamic acid 3-(1-dimethylamino-ethyl)-phenyl ester', 'Ethyl-methyl-carbamic acid 3-((R)-1-dimethylamino-ethyl)-phenyl ester', 'Ethyl-methyl-carbamic acid 3-((S)-1-dimethylamino-ethyl)-phenyl ester', '2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', 'SDZ-ENA-713', '(R)-Rivastigmine (Rivastigmine EP Impurity D)', 'rivastigmine', 'Rivastigmine', '123441-03-2']	250.168128	2.24258	positive	mcebio	pluskal_mce_1D3_C20_id
OMFXVFTZEKFJBZ-HJTSIMOOSA-N	OMFXVFTZEKFJBZ	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	CORTICOSTERONE	"['CORTICOSTERONE', '50-22-6', '17-Deoxycortisol', ""Reichstein's substance H"", ""Kendall's compound B"", 'Corticosteron', '11beta,21-Dihydroxyprogesterone', ""Reichstein's B"", '11-Hydroxycorticoaldosterone', '(11beta)-11,21-Dihydroxypregn-4-ene-3,20-dione', '11beta,21-Dihydroxy-4-pregnene-3,20-dione', '4-Pregnene-11beta,21-diol-3,20-dione', '11,21-Dihydroxyprogesterone', '11Beta,21-dihydroxypregn-4-ene-3,20-dione', 'NSC-9705', '11-beta,21-Dihydroxypregn-3,20-dione', 'CHEBI:16827', 'NSC9705', '4-Pregnene-11-beta,21-diol-3,20-dione', 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11beta)-', 'Pregn-4-ene-3,20-dione, 11beta,21-dihydroxy-', 'Pregn-4-ene-3,20-dione, 11-beta,21-dihydroxy-', '(11-beta)-11,21-Dihydroxypregn-4-ene-3,20-dione', 'MLS000028536', 'CHEMBL110739', 'DTXSID6022474', 'W980KJ009P', '11.beta.,21-Dihydroxyprogesterone', '(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one', 'NCGC00022472-05', 'SMR000058318', '4-Pregnene-11.beta.,21-diol-3,20-dione', 'Corticosterone 100 microg/mL in Acetonitrile', 'DTXCID702474', '(11.beta.)-11,21-Dihydroxypregn-4-ene-3,20-dione', '(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', '11,12-Dihydroxyprogesterone', 'CCRIS 6753', '11-beta,21-Dihydroxyprogesterone', 'Compound B nach Kendall', 'SR-01000075748', 'NSC 9705', 'EINECS 200-019-6', 'Substanz H nach Reichstein', 'BRN 2339601', 'Cortico', 'UNII-W980KJ009P', 'Compd B', 'CAS-50-22-6', 'Prestwick_672', 'Kendalls Compound B', 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11b)-', 'Reichsteins Substance H', '21-dihydroxyprogesterone', '(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE', 'Opera_ID_1519', 'Prestwick0_000432', 'Prestwick1_000432', 'Prestwick2_000432', 'Prestwick3_000432', 'Corticosterone, >=92%', '11-.beta.,20-dione', 'bmse000669', 'Epitope ID:152207', 'CORTICOSTERONE [MI]', 'BIDD:PXR0063', 'Lopac0_000220', 'SCHEMBL22612', 'BSPBio_000444', '4-Pregnene-11 Corticosteron', 'MLS001074095', 'MLS001424305', 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11.beta.)-', 'BIDD:ER0495', 'SPBio_002383', 'BPBio1_000490', 'GTPL2869', 'Corticosterone, BRN 2339601', '4-Pregnene-11.beta.,20-dione', 'HMS1569G06', 'HMS2052G21', 'HMS2090A08', 'HMS2096G06', 'HMS2231F16', 'HMS3260L21', 'HMS3713G06', 'HMS3885H22', 'AMY22288', 'Corticosterone, 1mg/ml in Methanol', 'HY-B1618', 'Tox21_110879', 'Tox21_201366', 'Tox21_303642', 'Tox21_500220', 'BDBM50170653', 'CMC_13412', 'HB2808', 'HSCI1_000383', 'LMST02030186', 'MFCD00037715', 's4752', 'STL564760', 'Corticosterone, >=98.5% (HPLC)', 'AKOS016008541', 'Tox21_110879_1', '11-b,21-Dihydroxypregn-3,20-dione', 'CCG-101146', 'CS-5105', 'DB04652', 'LP00220', 'NC00396', 'SDCCGSBI-0050208.P002', 'SMP1_000079', 'NCGC00022472-06', 'NCGC00022472-07', 'NCGC00022472-08', 'NCGC00022472-10', 'NCGC00022472-17', 'NCGC00091029-01', 'NCGC00256539-01', 'NCGC00258918-01', 'NCGC00260905-01', '11|A', 'AS-75743', '11,21-Dihydroxypregn-4-ene-3,20-dione', '11-.beta.,21-Dihydroxypregn-3,20-dione', '11b,21-Dihydroxy-4-pregnene-3,20-dione', 'Pregn-4-ene-3, 11.beta.,21-dihydroxy-', '4-Pregnen-11.beta.,21-diol-3,20-dione', 'EU-0100220', 'NS00000569', 'C 2505', 'C02140', 'D94656', 'Preg-4-ene-3,20-dione,11-b,21-dihydroxy-', '11.beta.,21-dihydroxypregn-4-ene-3,20-dione', 'Corticosterone, VETRANAL(TM), analytical standard', 'Q422543', 'SR-01000000082', 'Pregn-4-ene-3,20-dione, 11.beta.,21-dihydroxy-', 'SR-01000000082-3', 'SR-01000075748-1', 'SR-01000075748-4', 'W-105977', 'WLN: L E5 B666 OV MUTJ A1 CQ E1 FV1Q', '(11beta)-11,21-Dihydroxypregn-4-ene-3,2 0-dione', 'BRD-K73589401-001-04-6', 'Pregn-4-ene-3, 11,21-dihydroxy-, (11.beta.)-', '(9beta,11alpha)-11,21-dihydroxypregn-4-ene-3,20-dione', '11,21-Dihydroxypregn-4-ene-3,20-dione, (11.beta.)- #', '4793EB71-D789-498E-B641-C5C1C377B9FF', ""17-Deoxycortisol;11,21-Dihydroxyprogesterone;Kendall's compound B"", 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11-beta)- (9CI)', ""Kendall's Compound B; 4-Pregnene-11beta,21-diol-3,20-dione; Reichstein's Substance H"", 'Compound B', '11Beta,21-dihydroxy-4-prenene-3,20-dione', '11b,21-Dihydroxyprogesterone', '(11?)-11,21-Dihydroxypregn-4-ene-3,20-dione', '17-Deoxycortisol;11|A,21-Dihydroxyprogesterone;Kendalls compound B', ""17-Deoxycortisol; 11β,21-Dihydroxyprogesterone; Kendall's compound B"", 'CORTICOSTERONE', 'Corticosterone', '50-22-6']"	346.214409	2.666700000000002	both	mcebio	pluskal_mce_1D3_C20_id
DOBMPNYZJYQDGZ-UHFFFAOYSA-N	DOBMPNYZJYQDGZ	O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O	O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O	dicumarol	"['dicumarol', 'dicoumarol', '66-76-2', 'Bishydroxycoumarin', 'dicoumarin', 'melitoxin', 'bis-hydroxycoumarin', 'Antitrombosin', 'Baracoumin', 'Dicoumal', 'Dicuman', 'Dicumarine', 'Dicumol', 'Acadyl', 'Acavyl', 'Dufalone', 'Temparin', 'Trombosan', 'Kumoran', 'Cumid', 'Cuma', 'Dicumaol R', 'Dicoumarolum', ""3,3'-Methylenebis(4-hydroxycoumarin)"", 'Anathrombase', 'Apekumarol', 'Dicoumerol', 'Dicumarinum', 'Dicumarolum', 'Bis(4-hydroxycoumarin-3-yl)methane', ""Bis-3,3'-(4-hydroxycoumarinyl)methane"", 'Di-(4-hydroxy-3-coumarinyl)methane', 'Dicumarolo', 'Dwukumarol', ""Di-4-hydroxy-3,3'-methylenedicoumarin"", 'Dicumarol [USAN]', ""3,3'-Methylen-bis(4-hydroxy-cumarin)"", ""3,3'-Methylene-bis(4-hydroxycoumarine)"", ""3,3'-Methylenebis(4-hydroxy-1,2-benzopyrone)"", ""3,3'-methylenebis(4-hydroxy-2H-chromen-2-one)"", 'NC 034', 'Dicumarol [INN-Spanish]', 'Dicoumarolum [INN-Latin]', ""3,3'-Methylenebis(4-hydroxy-2H-1-benzopyran-2-one)"", ""3,3'-Metilen-bis(4-idrossi-cumarina)"", ""3,3'-Methyleen-bis(4-hydroxy-cumarine)"", ""3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one)"", 'NSC 17860', 'CCRIS 3713', 'NSC 221570', ""2H-1-Benzopyran-2-one, 3,3'-methylenebis[4-hydroxy-"", 'HSDB 3223', ""Bis-3,3'-(4-oxycoumarinyl)ethylacetate"", ""Coumarin, 3,3'-methylenebis(4-hydroxy-"", 'UNII-7QID3E7BG7', 'EINECS 200-632-9', '7QID3E7BG7', ""4,4'-Dihydroxy-3,3'-methylene bis coumarin"", 'NSC 41834', 'NSC-17860', 'NSC-41834', 'Dicoumarol (INN)', 'Dicoumarol [INN]', ""3,3'-Methylenebis[4-hydroxycoumarin]"", 'Dicumarol (USAN)', ""3,3'-Methylene-bis(4-hydroxycoumarin)"", 'BRN 0335444', 'CHEBI:4513', 'DTXSID8021729', 'AI3-14546', ""2H-1-Benzopyran-2-one), 3,3'-methylenebis(4-hydroxy-"", 'Dicumarol [USAN:USP]', 'NSC41834', 'MFCD00006857', 'NSC-221570', 'CHEMBL1466', 'DTXCID701729', '4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one', '4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one', '5-19-06-00682 (Beilstein Handbook Reference)', 'NSC17860', '3,2-benzopyrone]', 'CAS-66-76-2', 'Dicumarolo [DCIT]', 'NCGC00016296-01', 'Dwukumarol [Polish]', 'Dikumarol', 'Dicumarol (USAN:USP)', 'Dicumarol (INN-Spanish)', 'Dicoumarolum (INN-Latin)', 'DICOUMAROL (MART.)', 'DICOUMAROL [MART.]', ""3,3'-Methylenebis[4-hydroxy-1,2-benzopyrone]"", 'CHEMBL43154', ""3,3'-Methylenebis[4-hydroxy-2H-1-benzopyran-2-one]"", ""2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy-"", ""Coumarin,3'-methylenebis[4-hydroxy-"", 'Dicumarol (TN)', 'NSC221570', 'WLN: T66 BOVJ EQ D1- DT66 BOVJ EQ', 'SR-05000001605', ""2H-1-Benzopyran-2-one,3'-methylenebis[4-hydroxy-"", ""2H-1-Benzopyran-2-one],3'-methylenebis[4-hydroxy-"", ""3,3'-Methylen-bis(4-hydroxy-cumarin) [German]"", ""3,3'-Methyleen-bis(4-hydroxy-cumarine) [Dutch]"", ""3,3'-Methylene-bis(4-hydroxycoumarine) [French]"", ""3,3'-Metilen-bis(4-idrossi-cumarina) [Italian]"", '4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)methyl)-2H-chromen-2-one', 'uncoupler of oxidative respiration', 'Prestwick_90', ""2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy)-"", 'Spectrum_000165', 'DICUMAROL [MI]', 'DICUMAROL [HSDB]', 'Prestwick0_000785', 'Prestwick1_000785', 'Prestwick2_000785', 'Prestwick3_000785', 'Spectrum2_000144', 'Spectrum3_000387', 'Spectrum4_000508', 'Spectrum5_000871', 'DICUMAROL [VANDF]', 'M0216', 'ChemDiv2_003436', 'DICOUMAROL [WHO-DD]', 'DICOUMAROL [WHO-IP]', 'Oprea1_150990', 'SCHEMBL33891', 'SCHEMBL33892', 'BSPBio_000890', 'BSPBio_002173', 'CBDivE_003005', 'KBioGR_001055', 'KBioSS_000645', 'DivK1c_000896', 'SPECTRUM1500239', 'SPBio_000248', 'SPBio_002829', 'BPBio1_000980', 'GTPL6808', 'DICUMAROL [ORANGE BOOK]', 'BDBM35525', 'HMS502M18', 'KBio1_000896', 'KBio2_000645', 'KBio2_003213', 'KBio2_005781', 'KBio3_001393', 'B01AA01', 'Dicoumarol - CAS 66-76-2', 'NINDS_000896', 'HMS1378M04', 'HMS1570M12', 'HMS1920E20', 'HMS2091M10', 'HMS2097M12', 'HMS3652P10', 'HMS3714M12', 'HMS3744M19', 'HMS3865F03', 'Pharmakon1600-01500239', 'DICOUMAROLUM [WHO-IP LATIN]', 'HY-N0645', 'Tox21_110357', ""3,3'-Methylenbis(4-hydroxycumarin)"", '3,3-methylenebis(4-hydroxycoumarin)', 'CCG-34550', 'NSC756733', 's4299', 'AKOS000520650', 'Tox21_110357_1', 'AM10016', 'CS-7962', 'DB00266', 'ETHYLM-TRIFLUOROMETHYLCARBANILATE', 'NSC-756733', 'IDI1_000896', 'NCGC00016296-02', 'NCGC00016296-03', 'NCGC00016296-04', 'NCGC00016296-05', 'NCGC00016296-07', 'NCGC00094650-01', 'NCGC00094650-02', 'AS-19619', 'SY148056', 'SBI-0051343.P003', 'FT-0624734', 'NS00001589', 'SW196402-3', ""3,3''''''''-methylenebis[4-hydroxycoumarin"", ""3,3'-Methylene-bis(4-hydroxycoumarin), 99%"", 'C00796', 'D03798', 'D91292', 'EN300-123537', ""3,3''''''''-methylenebis(4-hydroxy-coumarin"", ""3,3''''''''-methylenebis(4-hydroxycoumarin)"", 'AB00051966_05', ""Coumarin, 3,3'-methylenebis[4-hydroxy- (8CI)"", 'Q420886', 'SR-05000001605-1', 'SR-05000001605-3', 'SR-05000001605-4', 'W-203471', 'BRD-K82236179-001-05-0', 'BRD-K82236179-001-06-8', 'Z57170530', ""2H-1-Benzopyran-2-one, 3,3'-methylenebis[4-hydroxy- (9CI)"", 'Dicumarol, United States Pharmacopeia (USP) Reference Standard', '4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)methyl]chromen-2-one', '3,3 inverted exclamation mark -Methylenebis(4-hydroxy-2H-chromen-2-one)', 'BBL008904', 'STK801287', 'A14241', 'dicumarol', 'Dicoumarol', '66-76-2']"	336.063388	2.810100000000001	negative	mcebio	pluskal_mce_1D3_C20_id
DBIPGWVTQBAHGP-UHFFFAOYSA-N	DBIPGWVTQBAHGP	Cc1ccccc1-c1cc(=O)oc2c1ccc(OC(C)C(=O)N(C)C)c2	Cc1ccccc1-c1cc(=O)oc2c1ccc(OC(C)C(=O)N(C)C)c2	IMT1	['IMT1', '2304621-31-4', 'LDC195943(IMT1)', 'SCHEMBL20839115', 'EX-A5274', 'LDC195943 (IMT1)', 'AKOS040759547', 'MS-25435', 'HY-134539', 'CS-0144958', 'G17654', 'N,N-dimethyl-2-((2-oxo-4-(o-tolyl)-2H-chromen-7-yl)oxy)propanamide', 'N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanamide', 'N,N-dimethyl-2-{[4-(2-methylphenyl)-2-oxochromen-7-yl]oxy}propanamide', 'propanamide,n,n-dimethyl-2-((4-(2-methylphenyl)-2-oxo-2h-1-benzopyran-7-yl)oxy)-', 'Propanamide, N,N-dimethyl-2-[[4-(2-methylphenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]-', 'IMT1', 'IMT1', '2304621-31-4']	351.147058	3.1982500000000016	positive	mcebio	pluskal_mce_1D3_C20_id
LKBFXDNKNZXHHW-OWZYDGQDSA-N	LKBFXDNKNZXHHW	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OCCC(COC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)COC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OCCC(CO[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CO[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Glyco-diosgenin	['Glyco-diosgenin', '1402423-29-3', 'AKOS040756732', 'MS-32025', 'HY-137179', 'CS-0136960', 'Glyco-diosgenin', 'Glyco-diosgenin', '1402423-29-3']	1164.592768	-2.974099999999982	both	mcebio	pluskal_mce_1D3_C20_id
KPDOJFFZKAUIOE-WNGDLQANSA-N	KPDOJFFZKAUIOE	CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(c5cocc5)OC(=O)C5OC543)C12C	CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5cocc5)OC(=O)[C@H]5O[C@]543)[C@@]12C	Nomilin	"['Nomilin', '1063-77-0', '1-(acetyloxy)-1,2-dihydroobacunoic acid e-lactone', 'DRM0753K4T', ""(1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)-1-(Furan-3-yl)-4b,7,7,11a,13a-pentamethyl-3,5,9-trioxohexadecahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromen-11-yl acetate"", 'AC1L2HUM', '1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone', 'AC1Q6OA3', 'UNII-DRM0753K4T', 'NSC-297134', 'KST-1A9791', 'NSC 297134', 'Nomilin (~85%)', 'AI3-37935', 'NOMILIN [MI]', '1-(Acetyloxy)-1,2-dihydroobacunoic acid .epislon.-lactone', 'Obacunoic acid, 1-(acetyloxy)-1,2-dihydro-, eta-lactone', 'SCHEMBL691775', 'CHEBI:7609', 'CHEMBL4740267', 'KPDOJFFZKAUIOE-WNGDLQANSA-N', 'HY-N0547', 'AKOS037514753', 'AC-34406', '(3-furyl-pentamethyl-trioxo-[?]yl) acetate', 'CS-0009075', 'C08773', 'SR-05000002184', 'Q1191572', 'SR-05000002184-2', '1-(ACETYLOXY)-1,2-DIHYDROOBACUNOIC ACID .EPSILON.-LACTONE', '(1R,2R,4S,7R,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0?,?.0?,?.0??,??]icosan-13-yl acetate', '(1S,3AS,4AR,4BR,6AR,11S,11AR,11BR,13AS)-11-(ACETYLOXY)-1-(3-FURANYL)DECAHYDRO-4B,7,7,11A,13A-PENTAMETHYLOXIRENO(4,4A)-2-BENZOPYRAN(6,5-G)(2)BENZOXEPIN-3,5,9(3AH,4BH,6H)-TRIONE', 'G3L', 'FT-0603541', 'Nomilin', 'Nomilin', '1063-77-0']"	514.220283	3.6354900000000026	missing	mcebio	pluskal_mce_1D3_C20_id
RBRPTFMVULVGIC-ZTIIIDENSA-N	RBRPTFMVULVGIC	C=C1C(=O)OC2CC(C)C(C=CC(C)=O)=CCC12	C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12	Xanthatin	['Xanthatin', '26791-73-1', '(-)-Xanthatin', '(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one', '(3aR,7S,8aS)-7-Methyl-3-methylene-6-((E)-3-oxobut-1-en-1-yl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one', 'CHEBI:10058', '298X1N12LS', 'CHEMBL404466', 'UNII-298X1N12LS', 'Xanthatin (2)', 'C09601', 'XANTHATIN [MI]', 'XANTHATIN, (-)-', 'BDBM233119', 'DTXSID001317668', 'BBA79173', 'HY-N3032', 'MFCD17214852', 'AKOS037514876', 'AC-34070', 'BS-50231', 'CS-0023046', 'NS00094049', 'A877137', 'Q27108568', '(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(1E)-3-oxobut-1-en-1-yl]-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-2-one', '2H-CYCLOHEPTA(B)FURAN-2-ONE, 3,3A,4,7,8,8A-HEXAHYDRO-7-METHYL-3-METHYLENE-6-((1E)-3-OXO-1-BUTEN-1-YL)-, (3AR,7S,8AS)-', '3,3a,4,7,8,8a-Hexahydro-7-methyl-3-methylene-6-(3-oxo-1-butenyl)-2H-cyclohepta(b)furan-2-one', 'Xanthatin', 'Xanthatin', '26791-73-1']	246.125594	2.585700000000001	missing	mcebio	pluskal_mce_1D3_C20_id
OGBUMNBNEWYMNJ-UHFFFAOYSA-N	OGBUMNBNEWYMNJ	CCCCCCCCCCCCCCCCCCOCC(O)CO	CCCCCCCCCCCCCCCCCCOCC(O)CO	BATYL ALCOHOL	['BATYL ALCOHOL', '544-62-7', 'Batilol', '1-O-Octadecylglycerol', '3-octadecoxypropane-1,2-diol', '3-(octadecyloxy)propane-1,2-diol', 'Stearyl monoglyceride', '1,2-Propanediol, 3-(octadecyloxy)-', 'Batilolum', '3-(Octadecyloxy)-1,2-propanediol', 'Glycerol 1-octadecyl ether', 'Batilol [INN]', 'Batylol', 'Glyceryl-1-octadecyl ether', 'Glycerol monooctadecyl ether', 'C18:0 Glyceryl 1-ether', 'Glycerine 1-monostearyl ether', 'Monooctadecyl ether of glycerol', '3-octadecyloxypropane-1,2-diol', '68990-53-4', 'NSC 284200', '1-O-Octadecyl-rac-glycerol', 'Batyl alcohol;Batilol', '1-(Octadecyloxy)-2,3-dihydroxypropane', 'CHEBI:34117', 'Glycerol octadecyl ether', 'NSC284200', '4-Oxadocosane-1,2-diol', 'NSC-284200', '3-Octadecyloxy-1,2-propanediol', 'DTXSID0047799', '.alpha.-Octadecylether of glycerol', '39YR661C4U', 'Glycerides, C14-22 mono-', 'NCGC00095748-01', 'Batylalcohol', 'C14-22 Monoglycerides', '1, 3-(octadecyloxy)-', 'WLN: Q1YQ1O18', 'DTXCID508956', 'MONOGLYCERIDES (125 MG)H1D2320.963MG/MG(AI)', 'Batilolum [INN-Latin]', 'dl-Batyl alcohol', 'CAS-544-62-7', 'alpha-Octadecylether of glycerol', 'EINECS 208-874-7', 'BRN 1725677', 'Bathyl alcohol', 'Batil alcohol', 'UNII-39YR661C4U', 'AI3-18451', 'DL-Batylalcohol', 'Batyl alcohol, 99%', 'Spectrum_001658', 'Spectrum2_001609', 'Spectrum3_000738', 'Spectrum4_001778', 'Spectrum5_000395', 'BATILOL [WHO-DD]', 'C18:0 Glyceryl 1-ethe', 'BATYL ALCOHOL [MI]', 'BATYL ALCOHOL [INCI]', 'BSPBio_002296', 'KBioGR_002296', 'KBioSS_002138', '4-01-00-02758 (Beilstein Handbook Reference)', 'DivK1c_001035', 'SCHEMBL117051', 'SPECTRUM1503983', 'SPBio_001617', 'rac-Glycerol 1-octadecyl ether', 'CHEMBL1482516', 'Glycerol alpha-Monostearyl Ether', 'rac- 1-O-N-Octadecyl glycerol', 'HMS503O11', 'KBio1_001035', 'KBio2_002138', 'KBio2_004706', 'KBio2_007274', 'KBio3_001516', 'OGBUMNBNEWYMNJ-UHFFFAOYSA-', 'NSC8716', 'NINDS_001035', 'NSC-8716', '01503944_BATYL', 'Tox21_111515', 'BDBM50535055', 'CCG-38893', 'MFCD00004720', 'AKOS015901733', 'Tox21_111515_1', 'CS-W011891', 'HY-W011175', 'SDCCGMLS-0066743.P001', 'IDI1_001035', 'NCGC00095748-02', 'NCGC00095748-04', 'AS-13696', 'NCI60_002329', 'DB-052579', 'B1202', 'NS00013390', 'S3982', 'D81795', 'A830196', 'SR-05000002606', '(+/-)-3-(OCTADECYLOXY)-1,2-PROPANEDIOL', 'SR-05000002606-1', 'W-105620', 'Q27115823', '1040243-48-8', 'InChI=1/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3', '(+)-Batyl alcohol', 'monoglycerides C18-04', 'FT-0632359', 'BATYL ALCOHOL', 'Batilol', '544-62-7']	344.329045	5.617700000000006	missing	mcebio	pluskal_mce_1D3_C20_id
BWWVAEOLVKTZFQ-NTZNESFSSA-N	BWWVAEOLVKTZFQ	CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O	Mecillinam	['Mecillinam', 'AMDINOCILLIN', '32887-01-7', 'Coactin', 'Penicillin HX', 'Mecillinamum', 'Hexacillin', 'Selexidin', 'Mecilinamo', 'FL 1060', 'Amdinocillin [USAN]', 'Ro 10-9070', 'FL-1060', 'Mecillinam (INN)', 'Mecillinam [INN]', 'SELECIDIN', 'Ro-10-9070', '(2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Amdinocillin (USAN)', 'DTXSID3022584', 'V10579P3QZ', 'DTXCID202584', 'CHEBI:51208', '(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'MECILLINAM (MART.)', 'MECILLINAM [MART.]', 'Mecilinamo [INN-Spanish]', 'Mecillinamum [INN-Latin]', '(2S,5R,6R)-6-(((HEXAHYDRO-1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID.', '(2S,5R,6R)-6-{[(1E)-azepan-1-ylmethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'SMR000466361', 'Coactin (TN)', 'Ro 109070', 'CAS-32887-01-7', 'EINECS 251-277-1', '6-((Hexahydro-1H-azepin-1-yl)methyleneamino)penicillanic acid', 'Amdinocillin [USAN:USP]', 'mecilinam', 'UNII-V10579P3QZ', '(2S,5R,6R)-6-(((Hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '79580-20-4', '6beta-(((azepan-1-yl)methylidene)amino)-2,2-dimethylpenam-3alpha-carboxylic acid', '6beta-{[(azepan-1-yl)methylidene]amino}-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCGC00164583-01', '(2S,5R,6R)-6-((azepan-1-ylmethylidene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'MICILLINAM', 'Amdinocillin (~85%)', 'MECILLINAM [JAN]', 'AMDINOCILLIN [MI]', 'CHEMBL530', 'MECILLINAM [WHO-DD]', 'SCHEMBL34387', 'SCHEMBL34388', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', 'MLS000759478', 'MLS001424041', 'Mecillinam;Coactin;FL 1060', 'CHEMBL258646', 'GTPL12813', 'J01CA11', 'BWWVAEOLVKTZFQ-NTZNESFSSA-N', 'AMDINOCILLIN [ORANGE BOOK]', 'HMS2051E14', 'HY-A0269', 'Tox21_112209', 'MFCD00056869', 's6584', 'AKOS022185296', 'AKOS040744826', 'Tox21_112209_1', 'CCG-100873', 'DB01163', 'FS-4354', 'NC00123', '6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCGC00164583-02', 'NCGC00188988-01', 'AC-32602', 'CS-0017618', 'NS00011614', 'NS00070557', 'C21545', 'D02888', 'Mecillinam, VETRANAL(TM), analytical standard', 'AB01209740-01', 'BRD-K41051431-001-01-6', 'Q13019044', '(2S,5R,6R)-6-(((E)-Azepan-1-ylmethylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-((E)-azepan-1-ylmethyleneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((HEXAHYDRO-1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.)0-', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((HEXAHYDRO-1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-, (2S-(2alpha,5alpha,6beta)0-', 'ACT03258', 'Amdinocillin; FL 1060', 'Mecillinam', 'Mecillinam', '32887-01-7']	325.146013	1.4062	positive	mcebio	pluskal_mce_1D3_C20_id
LZMJNVRJMFMYQS-UHFFFAOYSA-N	LZMJNVRJMFMYQS	C=CC(=O)Nc1cc(Oc2c3occc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1	C=CC(=O)Nc1cc(Oc2c3occc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1	Poseltinib	['Poseltinib', '1353552-97-2', 'Poseltinib [INN]', 'HM71224', 'Poseltinib (HM-71224; LY-3337641)', 'LY3337641', 'D01E4B1U35', 'N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide', 'HM-71224', '2-Propenamide, N-(3-((2-((4-(4-methyl-1-piperazinyl)phenyl)amino)furo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-', 'N-(3-((2-(4-(4-Methylpiperazin-1-yl)anilino)furo(3,2-d)pyrimidin-4-yl)oxy)phenyl)prop-2-enamide', 'Poseltinib?', 'Poseltinib [WHO-DD]', 'UNII-D01E4B1U35', 'GTPL9862', 'CHEMBL4163691', 'SCHEMBL14915064', 'C26H26N6O3', 'DTXSID501112972', 'BDBM50369724', 'AKOS032954005', 'BS-15248', 'LY333764', 'DB-418323', 'Example 228 [WO2011162515A2]', 'HY-109010', 'CS-0030508', 'HM71224; LY3337641', 'D71176', 'Q27275916', 'N-(3-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)furo[3,2-d]pyrimidin-4-yl)oxy)phenyl)acrylamide', 'N-[3-[[2-[[4-(4-Methyl-1-piperazinyl)phenyl]amino]furo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-2-propenamide', 'Poseltinib', 'Poseltinib', '1353552-97-2']	470.206639	1.759319999999999	positive	mcebio	pluskal_mce_1D3_C20_id
MLLQJNIKDWEEFT-UHFFFAOYSA-N	MLLQJNIKDWEEFT	Nc1nccc(Oc2cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3cc2)n1	Nc1nccc(Oc2cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3cc2)n1	861875-60-7	['861875-60-7', 'NVP-BAW2881', 'BAW2881', '6-((2-aminopyrimidin-4-yl)oxy)-N-(3-(trifluoromethyl)phenyl)-1-naphthamide', 'CHEMBL4104297', '6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide', '6-[(2-aminopyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide', '6-[(2-amino-4-pyrimidinyl)oxy]-N-[3-(trifluoromethyl)phenyl]-1-naphthalenecarboxamide', 'MLLQJNIKDWEEFT-UHFFFAOYSA-N', 'BAW2881 (NVP-BAW2881)', 'NVP BAW2881', 'NVP-BAW2881?', 'SCHEMBL2433509', 'BCP17232', 'EX-A1156', 'BDBM50270439', 'MFCD30343850', 's8189', 'AKOS032945112', 'CCG-268932', 'CS-5744', 'AC-32956', 'BS-17669', 'DS-015874', 'HY-100394', 'A917655', 'J-690363', '[(3R,5S)-3,5-Bis(4-fluorophenyl)-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7a(7H)-yl]methanol', '861875-60-7', 'NVP-BAW2881', '861875-60-7']	424.11471	3.051520000000001	both	mcebio	pluskal_mce_1D3_C21_id
WBHHMMIMDMUBKC-QJWNTBNXSA-N	WBHHMMIMDMUBKC	CCCCCCC(O)CC=CCCCCCCCC(=O)O	CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O	RICINOLEIC ACID	"['RICINOLEIC ACID', '141-22-0', 'Ricinolic acid', 'Ricinic acid', '(R,Z)-12-Hydroxyoctadec-9-enoic acid', '12-hydroxyoleic acid', '(9Z,12R)-12-hydroxyoctadec-9-enoic acid', 'Kyselina ricinolova', 'D-12-Hydroxyoleic acid', '12-Hydroxy-cis-9-octadecenoic acid', ""l'acide ricinoleique"", 'Acide ricinoleique', 'Oleic acid, 12-hydroxy-', 'Ricinolsaeure', 'Kyselina 12-hydroxy-9-oktadecenova', 'Nouracid CS 80', 'NSC 281242', '9-Octadecenoic acid, 12-hydroxy-, [R-(Z)]-', 'UNII-I2D0F69854', 'CHEBI:28592', 'HSDB 5634', '9-Octadecenoic acid, 12-hydroxy-, (9Z,12R)-', 'EINECS 205-470-2', 'I2D0F69854', '(9Z,12R)-12-Hydroxy-9-octadecensaeure', '12-Hydroxy-9-octadecenoic acid', '(R-(Z))-12-Hydroxy-9-octadecenoic acid', '9-Octadecenoic acid, 12-hydroxy-, (Z)-', 'AI3-17956', '(9Z,12R)-12-Hydroxy-9-octadecenoic acid', '9-Octadecenoic acid, 12-hydroxy-, (cis)-', 'DTXSID0041567', '12-Hydroxyoctadeca-9-enoic acid', '12R-hydroxy-9Z-octadecenoic acid', '9-Octadecenoic acid, 12-hydroxy-, (R-(Z))-', '9-Octadecenoic acid, 12-hydroxy-', 'MFCD00084840', '(9Z)-(12R)-Hydroxyoctadecenoic acid', '12-D-Hydroxy-9-cis-octadecenoic acid', 'NSC-281242', '(Z,R)-12-hydroxyoctadec-9-enoic acid', '12-OH 9c-18:1', '(cis,R)-12-hydroxyoctadec-9-enoic acid', '(R)-12-Hydroxy-cis-9-octadecenoic acid', '9-Octadecenoic acid, 12-hydroxy-, (theta-(Z))-', 'Riconoleic acid', 'DTXCID8021567', 'RICINOLEIC ACID (MART.)', 'Ricinoleic acid (purity inverted exclamation markY99%)', 'RICINOLEIC ACID [MART.]', 'Ricinusoleic acid', '[r]-12-hydroxy-cis-9-octadecenoic acid', 'CAS-141-22-0', 'NCGC00161336-02', 'Acide ricinoleique [French]', 'Kyselina ricinolova [Czech]', 'ricinoleic-acid', ""l'Acide ricinoleique [French]"", '12-hydroxy-9-octadecenic acid', '9-Octadecenoic acid,12-hydroxy-,(Z)-', 'NCGC00181322-01', 'VESPULA PENSYLVANICA B708568K062', '(Z,12R)-12-hydroxyoctadec-9-enoic acid', 'UNII-KD8T3W6VZX', 'Kyselina 12-hydroxy-9-oktadecenova [Czech]', 'KD8T3W6VZX', 'Ricinoleic acid, >=99%', 'Ricinolic Acid (~80%)', 'Ricinoleic acid, tech grade', 'SCHEMBL18144', 'Flexricin 100 (Salt/Mix)', 'RICINOLEIC ACID [MI]', 'RICINOLEIC ACID [HSDB]', 'RICINOLEIC ACID [INCI]', 'BML2-F10', 'RICINOLEIC ACID [VANDF]', '9-Octadecenoicacid,12-hydroxy-', 'CHEMBL3186422', 'HY-N6070A', 'RICINOLEIC ACID [WHO-DD]', 'HY-N6070', '12-Hydroxy-9(Z)-octadecenoic acid', 'cis-12-hydroxyoctadec-9-enoic acid', 'Ricinoleic acid, analytical standard', 'Ricinolic Acid (50% w/w Ethanol)', 'Tox21_113406', 'Tox21_301098', 'LMFA02000184', '12R-Hydroxy-9-cis-octadecenoic Acid', 'AKOS016005826', 'DB02955', '9-Octadecenoic acid, 12-hydroxy-(cis)', 'NCGC00161336-01', 'NCGC00161336-03', 'NCGC00181089-01', 'NCGC00254998-01', '(9Z)-12-Hydroxy-9-octadecenoic acid #', 'AS-65782', 'CS-0032307', 'CS-0204122', 'NS00009663', 'R0027', 'C08365', 'F82175', 'Ricinoleic acid, Vetec(TM) reagent grade, 80%', 'A885691', 'EN300-21584706', 'Q424484', 'W-108189', 'InChI=1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s', 'RICINOLEIC ACID', 'Ricinoleic acid', '141-22-0']"	298.250795	5.079300000000004	negative	mcebio	pluskal_mce_1D3_C21_id
DELLOEULSHGYCG-UHFFFAOYSA-N	DELLOEULSHGYCG	O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc12	O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc12	79183-37-2	['79183-37-2', '1-(4-Bromobenzyl)indole-2,3-dione', 'VU0119498', '1-[(4-bromophenyl)methyl]indole-2,3-dione', 'N-4-Bromobenzylisatin', '1-[(4-bromophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione', '1-(4-bromobenzyl)indoline-2,3-dione', '1-(4-bromobenzyl)-1H-indole-2,3-dione', 'CHEMBL523685', 'STK215777', 'GTPL7632', 'SCHEMBL5430888', 'cid_3008304', 'BCP33878', 'EX-A4039', 'BDBM50258439', 'MFCD01538528', 'AKOS000245456', 'AB90855', 'CCG-198352', 'AC-36484', 'BS-46146', 'HY-114933', 'CS-0064669', 'EU-0067620', 'S0783', 'VU 0119498', 'VU-0119498', 'VU0119498?', '1-[(4-bromophenyl)methyl]indoline-2,3-dione', 'EN300-70451', 'VU0119498-2', 'D80582', 'AH-034/08903023', 'SR-01000395993', '1H-Indole-2,3-dione, 1-[(4-bromophenyl)methyl]-', 'SR-01000395993-1', 'K015-0020', 'Q27089172', 'VU 0119498; VU-0119498', 'Z57823200', '79183-37-2', 'VU0119498', '79183-37-2']	314.989491	2.688570000000001	missing	mcebio	pluskal_mce_1D3_C21_id
MHWLWQUZZRMNGJ-UHFFFAOYSA-N	MHWLWQUZZRMNGJ	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	nalidixic acid	['nalidixic acid', '389-08-2', 'Nalidixate', 'Nalidixin', 'NegGram', 'Nevigramon', 'Uronidix', 'Innoxalon', 'Nalidixan', 'Nalitucsan', 'Sicmylon', 'Unaserus', 'Nalidic acid', 'Nalidixinic acid', 'Wintomylon', 'Dixiben', 'Dixinal', 'Jicsron', 'Nalurin', 'Naxuril', 'Cybis', 'Nalix', 'Nogram', 'Urisal', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'Uroman', 'Betaxina', 'Kusnarin', 'Nalidicron', 'Nicelate', 'Specifen', 'Specifin', 'Urodixin', 'Narigix', 'Negram', 'Poleon', 'Uralgin', 'Uriben', 'Uriclar', 'Uroneg', 'Uropan', 'Naldixic acid', 'Acide nalidixique', 'Acide nalidixico', 'Acido nalidixico', 'NSC-82174', 'WIN 18,320', 'Acidum nalidixicum', 'Eucistin', '1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid', 'Acido nalidissico', 'Nalidixane', 'NCI-C56199', '1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid', '3-Carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one', '1,4-Dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid', '1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-', '3-Carboxy-1-ethyl-7-methyl-1,8-naphthidin-4-one', 'MFCD00006884', 'CCRIS 2365', 'Acide nalidixique [INN-French]', 'Acido nalidixico [INN-Spanish]', 'Acidum nalidixicum [INN-Latin]', 'HSDB 3241', '1-Ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid', 'EINECS 206-864-7', 'UNII-3B91HWA56M', 'WIN-18320', '1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure', 'BRN 0750515', '3B91HWA56M', 'DTXSID3020912', 'CHEBI:100147', 'NSC82174', 'Acide 1-etil-7-metil-1,8-naftiridin-4-one-3-carbossilico', 'Nalidixic acid (NegGram)', 'DTXCID70912', 'MLS000028504', 'Win 18320', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', '5-25-07-00384 (Beilstein Handbook Reference)', 'NCGC00018181-08', 'SMR000058264', 'Wintron', 'Nalidixic acid [USAN:USP:INN:BAN:JAN]', '1,4-Dihydro-1-ethyl-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid', 'Acid, Nalidixic', 'Nalidixic acid 100 microg/mL in Acetonitrile', 'Acido nalidissico [DCIT]', 'Acide nalidixico [Italian]', 'Acide nalidixique [French]', 'NALIDIXIC ACID (MART.)', 'NALIDIXIC ACID [MART.]', 'Acide nalidixique (INN-French)', 'Acido nalidixico (INN-Spanish)', 'Acidum nalidixicum (INN-Latin)', '1-Ethyl-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid', 'Nalidixic', 'NALIDIXIC ACID (EP IMPURITY)', 'NALIDIXIC ACID [EP IMPURITY]', 'NALIDIXIC ACID (USP IMPURITY)', 'NALIDIXIC ACID [USP IMPURITY]', 'CAS-389-08-2', 'Nalidixic acid (USAN:USP:INN:BAN:JAN)', 'NegGram (TN)', 'wil 18,320', 'Innoxalomn', 'Nalidixinsaure', 'Eucisten', 'nalidixic-acid', 'SR-01000003086', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-(1,8)naphthyridine-3-carboxylic acid', '1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure [German]', 'Acide 1-etil-7-metil-1,8-naftiridin-4-one-3-carbossilico [Italian]', 'NALIDIXICACID', 'WIN 183203', 'CHEMBL5', 'Spectrum_000918', 'Maybridge1_007101', 'Opera_ID_1064', 'Prestwick0_000187', 'Prestwick1_000187', 'Prestwick2_000187', 'Prestwick3_000187', 'Spectrum2_001360', 'Spectrum3_000075', 'Spectrum4_000817', 'Spectrum5_001540', 'Nalidixic acid, >=98%', 'UPCMLD-DP129', 'N-1200', 'NALIDIXIC ACID [MI]', 'NCIOpen2_004342', 'Lopac0_000837', 'Oprea1_010545', 'SCHEMBL21736', 'BSPBio_000113', 'BSPBio_001889', 'KBioGR_001333', 'KBioSS_001398', 'NALIDIXIC ACID [INN]', 'NALIDIXIC ACID [JAN]', 'MLS001148578', 'MLS002303041', 'MLS004820190', 'MLS006011875', '1-ethyl-7-methyl-4-oxo-1', 'BIDD:GT0529', 'DivK1c_000058', 'NALIDIXIC ACID [HSDB]', 'NALIDIXIC ACID [USAN]', 'SPECTRUM1500756', 'SPBio_001579', 'SPBio_002034', 'NALIDIXIC ACID [VANDF]', 'BPBio1_000125', 'NALIDIXIC ACID [WHO-DD]', 'UPCMLD-DP129:001', 'BDBM21691', 'GTPL12773', 'HMS500C20', 'HMS561K17', 'KBio1_000058', 'KBio2_001398', 'KBio2_003966', 'KBio2_006534', 'KBio3_001109', 'J01MB02', 'NINDS_000058', 'HMS1921G10', 'HMS2092K04', 'HMS2232H24', 'HMS3259O13', 'HMS3374G11', 'HMS3656K05', 'Pharmakon1600-01500756', 'Nalidixic acid (JP17/USP/INN)', 'Nalidixic acid, analytical standard', 'HY-B0398', 'Tox21_110835', 'Tox21_201477', 'Tox21_302754', 'CCG-39298', 'NALIDIXIC ACID [ORANGE BOOK]', 'NSC757432', '1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxilic acid', 'AKOS000120074', 'Tox21_110835_1', 'DB00779', 'NC00494', 'NSC-757432', 'SDCCGSBI-0050814.P004', 'IDI1_000058', 'NCGC00018181-01', 'NCGC00018181-02', 'NCGC00018181-03', 'NCGC00018181-04', 'NCGC00018181-05', 'NCGC00018181-06', 'NCGC00018181-07', 'NCGC00018181-09', 'NCGC00018181-10', 'NCGC00018181-12', 'NCGC00018181-13', 'NCGC00021730-03', 'NCGC00021730-04', 'NCGC00021730-05', 'NCGC00021730-06', 'NCGC00021730-07', 'NCGC00256581-01', 'NCGC00259028-01', 'AS-13289', 'NCI60_041807', 'SMR004703506', 'SY049448', 'WLN: T66 BN EV JNJ B2 DVQ I1', 'Nalidixic acid 100 microg/mL in Methanol', 'SBI-0050814.P003', 'Nalidixic acid 1000 microg/mL in Methanol', '1, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-', 'N0490', 'NS00009829', 'S2328', 'SW219624-1', '1-Ethyl-1,8-naphthyridine-3-carboxilic acid', '1-Ethyl-1,8-naphthyridine-3-carboxylic acid', 'EN300-20573', 'VU0239598-6', 'C05079', 'D00183', 'D91720', 'Nalidixic acid, meets USP testing specifications', 'Q281082', 'SR-01000003086-4', 'SR-01000003086-6', 'BRD-K47886988-323-03-0', 'Nalidixic acid, Antibiotic for Culture Media Use Only', 'SR-01000003086-10', 'F0850-6751', 'Z104478940', '3-CARBOXY-1-ETHYL-7-METHYL-1,8-NAPTHIDIN-4-ONE', '1-ethyl-7-methyl-4-oxo-[1,8]naphthyridine-3-carboxylic acid', 'Nalidixic acid, European Pharmacopoeia (EP) Reference Standard', 'Nalidixic acid, United States Pharmacopeia (USP) Reference Standard', '1,8-Naphthyridine-3-carboxylic acid,1-ethyl-1,4-dihydro-7-methyl-4-oxo-', '1-ETHYL-7-METHYL-1,4-DIHYDRO-1,8-NAPTHYRIDIN-4-ONE-CARBOXYLIC ACID', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic  acid', '1-ETHYL-1,4-DIHYDRO-7-METHYL-4-OXO-1,8-NAPTHYRIDINE-3-CARBOXYLIC ACID', '1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID', 'InChI=1/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17', 'ALBB-021275', 'BBL012279', 'STK735579', 'DB-049349', 'BB 0242389', 'FT-0603390', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naph thyridine-3-carboxylic acid', 'N-benzyl-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide', 'nalidixic acid', 'Nalidixic acid', '389-08-2']	232.084792	1.7850699999999995	positive	mcebio	pluskal_mce_1D3_C21_id
YFGFEIDPJVPFOM-NBVRZTHBSA-N	YFGFEIDPJVPFOM	N#CC(=NO)C(=O)Nc1ccc(-c2ccccc2)cc1	N#C/C(=N\O)C(=O)Nc1ccc(-c2ccccc2)cc1	DHODH-IN-11	"['DHODH-IN-11', '1263303-95-2', ""(E)-2-([1,1'-Biphenyl]-4-ylamino)-N-hydroxy-2-oxoacetimidoyl cyanide"", ""(E)-2-([1,1'-Biphenyl]-4-ylamino)-N-hydroxy-2-oxoacetimidoylcyanide"", '(2E)-2-cyano-2-hydroxyimino-N-(4-phenylphenyl)acetamide', ""(E)-({[1,1'-biphenyl]-4-yl}carbamoyl)methanecarbonimidoyl cyanide"", 'CHEMBL1651800', 'EX-A4388', 'AKOS040732964', 'BS-46349', 'HY-135675', 'CS-0113745', 'EN300-26635413', ""2-([1,1'-Biphenyl]-4-ylamino)-N-hydroxy-2-oxoacetimidoyl cyanide"", 'DHODH-IN-11', 'DHODH-IN-11', '1263303-95-2']"	265.085127	1.88525	negative	mcebio	pluskal_mce_1D3_C21_id
TVIDDXQYHWJXFK-UHFFFAOYSA-N	TVIDDXQYHWJXFK	O=C(O)CCCCCCCCCCC(=O)O	O=C(O)CCCCCCCCCCC(=O)O	DODECANEDIOIC ACID	['DODECANEDIOIC ACID', '693-23-2', '1,12-Dodecanedioic acid', '1,10-Decanedicarboxylic acid', 'Decamethylenedicarboxylic acid', '1,10-Dicarboxydecane', 'HSDB 5745', 'EINECS 211-746-3', 'n-Dodecanedioic acid', 'NSC 400242', 'UNII-978YU42Q6I', 'CHEBI:4676', 'DTXSID3027297', '978YU42Q6I', 'MFCD00002735', 'NSC-400242', 'DTXCID607297', 'Decane-1,10-dicarboxylic acid', 'EC 211-746-3', 'NSC400242', 'Dodecanedioicacid', 'dodecandioic acid', 'CAS-693-23-2', 'n-Dodecanedioate', 'dodecane dioic acid', 'Corfree M 2', '1,12-Dodecanedioate', 'n-Dodecane-a,w-dioate', '1,10-dicarboxy decane', 'SL-AH', 'Decamethylenedicarboxylate', '1,10-Decanedicarboxylate', 'Dodecanedioic acid, 99%', 'n-Dodecane-a,w-dioic acid', 'SCHEMBL29467', '1, 10-Decanedicarboxylic acid', 'CHEMBL3182356', 'DODECANEDIOIC ACID [HSDB]', 'DODECANEDIOIC ACID [INCI]', 'Tox21_201954', 'Tox21_303308', 'BBL018825', 'LMFA01170009', 's6267', 'STL195386', 'N-DODECANE-alpha,omega-DIOIC ACID', 'AKOS015892807', 'CS-W012957', 'HY-W012241', 'SB74075', 'NCGC00163995-01', 'NCGC00163995-02', 'NCGC00257191-01', 'NCGC00259503-01', 'AC-10611', 'DS-18055', 'DB-311306', 'D0013', 'NS00010129', 'C02678', 'F16287', 'N-DODECANE-.ALPHA.,.OMEGA.-DIOIC ACID', 'EN300-1081985', 'Q5287812', 'Z2044738279', '53037-60-8', '1,12-Dodecanedioic-d20 Acid', 'Dodecanedioic acid-1,12-[13C2]', '1,10-Decanedicarboxylic acid, 99%', 'FT-0606028', '1,12-Dodecanedioic acid; 1,10-Decanedicarboxylic acid; Decamethylenedicarboxylic acid', 'DODECANEDIOIC ACID', 'Dodecanedioic acid', '693-23-2']	230.151809	3.0566000000000013	negative	mcebio	pluskal_mce_1D3_C21_id
YOVVNQKCSKSHKT-HNNXBMFYSA-N	YOVVNQKCSKSHKT	Cc1c(CN2CCN(C(=O)C(C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1	Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1	Apitolisib	['Apitolisib', '1032754-93-0', 'GDC-0980', 'GDC0980', 'RG7422', '(S)-1-(4-((2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperazin-1-yl)-2-hydroxypropan-1-one', 'GNE 390', 'GDC 0980', 'GDC-0980 (RG7422)', 'Apitolisib [USAN:INN]', 'GDC-0980 (Apitolisib)', 'UNII-1C854K1MIJ', 'RG 7422', '1C854K1MIJ', 'Gne-390', 'RG-7422', 'CHEMBL1922094', 'GDC-0980.1', 'Apitolisib (GDC-0980, RG7422)', '(2s)-1-(4-{[2-(2-Aminopyrimidin-5-Yl)-7-Methyl-4-(Morpholin-4-Yl)thieno[3,2-D]pyrimidin-6-Yl]methyl}piperazin-1-Yl)-2-Hydroxypropan-1-One', '(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one', 'G-038390', 'G-038390.1', '(S)-1-(4-((2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperazin-1-yl)-2-hydroxypropan-1-one.', 'GNE 390; GDC 0980; RG 7422', 'APITOLISIB [INN]', 'Apitolisib (USAN/INN)', 'APITOLISIB [USAN]', 'Apitolisib (GDC-0980)', 'APITOLISIB [WHO-DD]', 'Apitolisib(GDC-0980)?', 'SCHEMBL466297', 'GTPL7888', 'DTXSID50145738', 'EX-A041', 'YOVVNQKCSKSHKT-HNNXBMFYSA-N', 'BCP02622', 'BDBM50358204', 'GDC-0980,RG7422', 'MFCD20274520', 'NSC764091', 'NSC799334', 's2696', 'AKOS027250725', 'BCP9000717', 'CCG-269678', 'CS-0590', 'DB12180', 'NSC-764091', 'NSC-799334', 'NCGC00263109-03', 'NCGC00263109-13', '(S)-1-(4-((2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperaz', 'AS-16289', 'HY-13246', 'NS00072853', 'SW219472-1', 'D10543', 'CAS:1032754-93-0;GDC-0980', 'GDC-0980,CAS:1032754-93-0', 'J-502360', 'Q27074481', '(2S)-1-(4-((2-(2-AMINOPYRIMIDIN-5-YL)-7-METHYL-4-(MORPHOLIN-4-YL)THIENO(3,2-D)PYRIMIDIN-6-YL)METHYL(PIPERAZIN-1-YL)-2-HYDROXYPROPAN-1-ONE', '(S)-1-(4-((2-(2-AMINOPYRIMIDIN-5-YL)-7-METHYL-4-(MORPHOLIN-4-YL)THIENO(3,2-D)PYRIMIDIN-6-YL)METHYL)PIPERAZIN-1-YL)-2-HYDROXYPROPAN-1-ONE', '(S)-1-[4-[[2-(2-Aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1 -one', '1-PROPANONE, 1-(4-((2-(2-AMINO-5-PYRIMIDINYL)-7-METHYL-4-(4-MORPHOLINYL)THIENO(3,2-D)PYRIMIDIN-6-YL)METHYL)-1-PIPERAZINYL)-2-HYDROXY-, (2S)-', 'Apitolisib(GDC-0980)', 'GDC-0980 - RG7422', 'GDC-0980; GNE 390; RG 7422', 'Apitolisib', 'Apitolisib', '1032754-93-0']	498.216158	-0.7785599999999964	positive	mcebio	pluskal_mce_1D3_C21_id
TVIOYMPBWXQRRQ-UHFFFAOYSA-N	TVIOYMPBWXQRRQ	COc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1	COc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1	PTGR2-IN-1	['PTGR2-IN-1', '349093-44-3', '1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylethanone', '1-(4-(2-Methoxyphenyl)piperazin-1-yl)-2-phenylethanone', 'Oprea1_304826', 'SCHEMBL20419343', 'EX-A5095', 'STK121950', 'AKOS003272213', 'MS-24519', 'HY-122716', 'CS-0088488', 'F82373', 'PTGR2-IN-22', 'PTGR2-IN-1', 'PTGR2-IN-1', '349093-44-3']	310.168128	1.68877	positive	mcebio	pluskal_mce_1D3_C21_id
PIRVMXMBHKHJCD-CQSZACIVSA-N	PIRVMXMBHKHJCD	COc1cc(C(=O)NC2CN3CCC2CC3)c(OC)cc1	COc1cc(C(=O)N[C@@H]2CN3CCC2CC3)c(OC)cc1	(S)-2,5-dimethoxy-N-(quinuclidin-3-yl)benzamide	['(S)-2,5-dimethoxy-N-(quinuclidin-3-yl)benzamide', '1221570-55-3', 'SCHEMBL2229328', 'PIRVMXMBHKHJCD-CQSZACIVSA-N', '1336913-03-1', 'PSEM 89S (TFA)', 'PSEM 89S TFA', 'PSEM 89S', '(S)-2,5-Dimethoxy-N-(quinuclidin-3-yl)benzamide 2,2,2-trifluoroacetate', 'N-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,5-dimethoxybenzamidetrifluoroacetate', 'N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid', 'EX-A4389', 'HY-112217A', 'MS-26904', 'CS-0044172', 'E75298', 'N-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,5-dimethoxybenzamide trifluoroacetate', '(S)-2,5-dimethoxy-N-(quinuclidin-3-yl)benzamide', 'PSEM 89S (TFA)', '1336913-03-1']	290.163043	0.5482700000000007	positive	mcebio	pluskal_mce_1D3_C21_id
NMEUKWOOQOHUNA-UHFFFAOYSA-N	NMEUKWOOQOHUNA	N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1	N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1	Tpl2 Kinase Inhibitor	['Tpl2 Kinase Inhibitor', '871307-18-5', '4-((3-Chloro-4-fluorophenyl)amino)-6-((pyridin-3-ylmethyl)amino)-1,7-naphthyridine-3-carbonitrile', 'TC-S 7006', '4-[(3-CHLORO-4-FLUOROPHENYL)AMINO]-6-[(3-PYRIDINYLMETHYL)AMINO]-1,7-NAPHTHYRIDINE-3-CARBONITRILE', 'Tpl2 Kinase Inhibitor 1', 'CHEMBL200381', 'Tpl2 Kinase', 'K00599a', '4-[(3-chloro-4-fluorophenyl)amino]-6-[(pyridin-3-ylmethyl)amino]-1,7-naphthyridine-3-carbonitrile', 'Tpl2-IN-2p', '4-(3-Chloro-4-fluorophenylamino)-6-(pyridin-3-yl-methylamino)-3-cyano-[1,7]-naphthyridine', 'GTPL6051', 'SCHEMBL2369872', 'DTXSID00429555', 'HMS3229O22', 'BCP16321', 'BDBM50173832', 'TC-S-7006', 'AKOS015917405', 'CCG-206888', '4-(3-chloro-4-fluoro-anilino)-6-(3-pyridylmethylamino)-1,7-naphthyridine-3-carbonitrile', 'NCGC00387471-01', 'HY-12358', 'MS-26924', 'CS-0011091', 'G13796', 'Q27089015', 'TC-S 7006; TC S 7006; TCS 7006; Tpl2-IN-2p', '4-(3-chloro-4-fluoroanilino)-6-(pyridin-3-ylmethylamino)-1,7-naphthyridine-3-carbonitrile', '4-(3-chloro-4-fluorophenylamino)-6-(pyridin-3-ylmethylamino)-[1,7]naphthyridine-3-carbonitrile', '4-(3-chloro-4-fluorophenylamino)-6-(pyridin-3-ylmethylamino)-1,7-naphthyridine-3-carbonitrile', '4-[(3-chloro-4-fluorophenyl)amino]-6-{[(1R)-1-phenylethyl]amino}-[1,7]naphthyridine-3-carbonitril', '4-(3-Chloro-4-fluorophenylamino)-6-(3-pyridylmethylamino)-1,7-naphthyridine-3-carbonitrile', 'Tpl2 Kinase Inhibitor', 'Tpl2 Kinase Inhibitor 1', '871307-18-5']	404.09525	3.3650100000000007	both	mcebio	pluskal_mce_1D3_C21_id
UFAHZIUFPNSHSL-UHFFFAOYSA-O	UFAHZIUFPNSHSL	CCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CHEMBL4743301	['CHEMBL4743301', 'DTXSID40864764', '3-Carboxy-N,N,N-trimethyl-2-(propanoyloxy)propan-1-aminium', 'LS-187302', '3-(Propionyloxy)-4-(trimethylaminio)butanoic acid', '17298-37-2', 'Propionylcarnitine', 'Propionyl carnitine', 'O-Propionylcarnitine', '3-(propionyloxy)-4-(trimethylammonio)butanoate', '3-propanoyloxy-4-(trimethylazaniumyl)butanoate', '3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate', 'CHEBI:28867', '3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt', '1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-, inner salt', 'HSDB 7589', 'Acylcarnitine C3:0', 'SCHEMBL156850', 'CHEMBL2074916', 'DTXSID20938255', 'LMFA07070105', 'O-propanoylcarnitine (internal charge)', 'HY-113092', 'CS-0059547', 'C03017', '(3-Carboxy-2-propanoyloxypropyl)-trimethylazanium', 'Q27103933', 'CHEMBL4743301', 'Propionylcarnitine', '17298-37-2']	218.138685	0.4891000000000001	positive	mcebio	pluskal_mce_1D3_C22_id
BLLLAUHTNAVSQR-VXKWHMMOSA-N	BLLLAUHTNAVSQR	NC(N)=NCCCCC(=O)Nc1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1	NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1	1689540-62-2	['1689540-62-2', '(S)-3-(4-(5-Guanidinopentanamido)phenyl)-2-((S)-1-(phenylsulfonyl)pyrrolidine-2-carboxamido)propanoic acid', 'CHEMBL3892042', '??v??1 integrin-IN-1', 'SCHEMBL16598745', 'BDBM50199195', 'AKOS040740657', 'TS-07921', 'HY-100445', 'CS-0019030', 'avb1 integrin-IN-1', 'αvβ1 integrin-IN-1 (TFA)', '1689540-62-2', 'αvβ1 integrin-IN-1 (TFA)', None]	558.226054	0.4906700000000039	both	mcebio	pluskal_mce_1D3_C22_id
FPAYMMBGZTYNSI-WHYMJUELSA-N	FPAYMMBGZTYNSI	CCOC(=O)N1CC(=Cc2ccccc2F)C(=O)C(=Cc2ccccc2F)C1	CCOC(=O)N1C/C(=C/c2ccccc2F)C(=O)/C(=C\c2ccccc2F)C1	G5-7	['G5-7', 'MS-26289', 'HY-115452', 'CS-0086991', 'G17585', 'ethyl (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate', '939681-36-4', 'G5-7', 'G5-7', '939681-36-4']	383.1333	4.363580000000003	missing	mcebio	pluskal_mce_1D3_C22_id
IKQRPFTXKQQLJF-IAHYZSEUSA-N	IKQRPFTXKQQLJF	CN(C)C1C(=O)C(C(=O)NCN2CCCC2)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3CC12	CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3C[C@@H]12	ROLITETRACYCLINE	['ROLITETRACYCLINE', '751-97-3', 'Reverin', 'Syntetrin', 'Synterin', 'Rolitetraciclina', 'Rolitetracyclinum', 'Pyrrolidino-methyl-tetracycline', 'Velacycline', 'N-(Pyrrolidinomethyl)tetracycline', 'N-(1-Pyrrolidinylmethyl)-tetracycline', 'SQ 15,659', 'Bristacin', 'CHEBI:63334', 'NSC-759177', 'Transcycline', 'GH9IW85221', 'Solvocillin', 'SQ-15659', '(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-2-naphthacenecarboxamide', 'Prm-TC', 'Superciclin', 'Synotodecin', 'Velacicline', 'Syntetrex', 'Pirrolidinometil-tetraciclina', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-[(pyrrolidin-1-yl)methyl]-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'DTXSID7023568', 'Kinteto', 'UNII-GH9IW85221', 'Rolitetracyclinum [INN-Latin]', 'AAT 4', 'Rolitetraciclina [INN-Spanish]', 'Tetracycline, pyrrolidinomethyl-', 'n-Pyrrolidino-methyl-tetracycline', 'Rolitetracycline (Technical Grade)', 'Synterin (TN)', 'EINECS 212-031-9', 'Pirrolidinometil-tetraciclina [Italian]', 'Rolitetracycline [USAN:USP:INN:BAN:JAN]', '68060-64-0', 'pyrrolidinylmethyltetracycline', 'ROLITETRACYCLINE [MI]', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-', 'ROLITETRACYCLINE [INN]', 'ROLITETRACYCLINE [JAN]', 'SCHEMBL155640', 'ROLITETRACYCLINE [USAN]', 'CHEMBL1237046', 'ROLITETRACYCLINE [MART.]', 'SCHEMBL21831095', 'GTPL12760', 'ROLITETRACYCLINE [WHO-DD]', 'HMEYVGGHISAPJR-IAHYZSEUSA-N', 'HMS2094O15', 'Pharmakon1600-01505684', 'Rolitetracycline (JAN/USAN/INN)', 'BCP15881', 'Rolitetracycline, analytical standard', 'BDBM50477463', 'MFCD00056562', 'NSC759177', 'N-(pyrrolidin-1-ylmethyl)tetracycline', 'AKOS024284365', 'Tetracycline, N-(pyrrolidinylmethyl)-', 'CCG-213512', 'DB01301', 'NSC 759177', 'NCGC00263906-01', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '[(4S,6S,12aS,4aS,5aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1, 11-dioxo(4,5,6,12a,4a,5a-hexahydronaphthacen-2-yl)]-N-(pyrrolidinylmethyl)carb oxamide', 'HY-18257', 'PD132300', 'SO-15659', 'SQ 15659', 'SBI-0206901.P001', 'SO 15,659', 'CS-0007350', 'D02282', 'AB01563105_01', 'AB01563105_02', 'EN300-19651952', 'SR-05000001744', 'Q3940320', 'SR-05000001744-1', '(4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-2-naphthacenecarboxamide', '(4S,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-N-(1-PYRROLIDINYLMETHYL)-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA))', 'ROLITETRACYCLINE', 'Rolitetracycline', '751-97-3']	527.226765	-0.2586299999999961	missing	mcebio	pluskal_mce_1D3_C22_id
IEKOTSCYBBDIJC-UHFFFAOYSA-N	IEKOTSCYBBDIJC	CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1	CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1	Lorglumide	['Lorglumide', '97964-56-2', 'Lorglumide [INN]', 'CR-1409', 'LAD1UQ73BE', 'CHEMBL24938', 'CHEBI:88307', '4-(3,4-dichlorobenzamido)-5-(dipentylamino)-5-oxopentanoic acid', '4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoic acid', 'Lorglumidum [Latin]', 'Lorglumida [Spanish]', 'Lorglumida', 'Lorglumidum', '4-((3,4-dichlorobenzoyl)amino)-5-(dipentylamino)-5-oxopentanoic acid', 'Pentanoic acid,4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxo-', 'CCRIS 6857', 'UNII-LAD1UQ73BE', 'Spectrum_001628', 'Prestwick0_000915', 'Prestwick1_000915', 'Prestwick2_000915', 'Prestwick3_000915', 'D,L-4-(3,4-Dichlorobenzoylamino)-5-(dipentylamino)-5-oxo-pentanoic acid', 'Lopac0_000731', 'BSPBio_000790', 'GTPL891', 'KBioSS_002108', '4-(3,4-Dichloro-benzoylamino)-4-dipentylcarbamoyl-butyric acid', 'SCHEMBL149509', 'SPBio_002979', 'BPBio1_000870', 'DTXSID2046961', 'KBio2_002108', 'KBio2_004676', 'KBio2_007244', '(+-)-4-(3,4-Dichlorobenzamido)-N,N-dipentylglutaramic acid', 'HMS2090O20', 'BDBM50008170', 'MFCD00083183', 'PDSP1_000881', 'PDSP2_000867', 'SDCCGSBI-0050709.P003', 'Pentanoic acid, 4-((3,4-dichlorobenzoyl)amino)-5-(dipentylamino)-5-oxo-, (+-)-', 'SBI-0050709.P002', 'NS00122184', 'AB01275506-01', 'L000350', 'BRD-A29854054-236-03-5', 'BRD-A29854054-236-07-6', 'Q12745785', 'N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine', '(+/-)-4-(3,4-DICHLOROBENZAMIDO)-N,N-DIPENTYLGLUTARAMIC ACID', 'DL-4-(3,4-DICHLOROBENZOYLAMINO)-5-(DIPENTYLAMINO)-5-OXOPENTANOIC ACID', 'PENTANOIC ACID, 4-((3,4-DICHLOROBENZOYL)AMINO)-5-(DIPENTYLAMINO)-5-OXO-', '1021868-76-7', 'Lorglumide sodium salt', 'Lorglumide sodium', 'CR 1409', 'CR-1409 (sodium salt)', 'DTXSID8045228', 'NCGC00016161-03', 'sodium;4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate', '(+/-)-4-([3,4-DICHLOROBENZOYL]AMINO)-5-(DIPENTYLAMINO)-5-OXOPENTANOIC ACID SODIUM', 'DTXCID6025228', 'CAS-1021868-76-7', 'CR-1409 sodium salt', 'MLS000859951', 'SPECTRUM2300261', 'CHEMBL1255589', 'HY-B1439B', 'HMS1570H12', 'HMS2097H12', 'HMS2231K15', 'HMS3262C04', 'HMS3372O19', 'HMS3714H12', 'Tox21_110312', 'Tox21_500731', 'BDBM50005104', 'Tox21_110312_1', 'CCG-214025', 'LP00731', 'NCGC00016161-02', 'NCGC00094077-01', 'NCGC00094077-02', 'NCGC00162232-06', 'NCGC00261416-01', 'SMR000326810', 'CS-0046338', 'EU-0100731', 'Lorglumide', 'Lorglumide sodium salt', '1021868-76-7']	458.173913	5.110890000000005	both	mcebio	pluskal_mce_1D3_C22_id
FXLOVSHXALFLKQ-UHFFFAOYSA-N	FXLOVSHXALFLKQ	Cc1ccc(C=O)cc1	Cc1ccc(C=O)cc1	p-Tolualdehyde	['p-Tolualdehyde', '4-METHYLBENZALDEHYDE', '104-87-0', '4-Tolualdehyde', 'p-Formyltoluene', 'p-Methylbenzaldehyde', 'p-Tolylaldehyde', 'p-Toluylaldehyde', 'para-Tolualdehyde', 'Benzaldehyde, 4-methyl-', 'para-Methylbenzaldehyde', 'para-Toluyl aldehyde', 'Paratolualdehyde', '4-Toluylaldehyde', '4-Methyl-Benzaldehyde', 'PTAL', 'NSC 2224', 'p-methyl benzaldehyde', 'MFCD00006954', 'GAX22QZ28Q', 'CHEMBL190927', 'DTXSID9041520', 'CHEBI:28617', 'NSC-2224', '4-methyl benzaldehyde', '4-Toluicaldehyde', 'CCRIS 2942', 'HSDB 5361', 'TOLUALDEHYDE, P-', 'EINECS 203-246-9', 'UNII-GAX22QZ28Q', 'p-tolu-aldehyde', 'AI3-24380', 'p-toluenealdehyde', 'p-tolyl aldehyde', 'p-toluic aldehyde', 'p-tolyl-methanone', 'p-Tolualdehyde, c', 'p-4-methylbenzaldehyde', 'p-Tolualdehyde, 97%', 'bmse000527', 'SCHEMBL29171', 'P-TOLUALDEHYDE [FCC]', 'p-Tolualdehyde, >=97%, FG', 'DTXCID7021520', 'NSC2224', '4-methylbenzaldehyde;p-Tolualdehyde', 'OZAGREL SODIUM IMPURITY 19', 'p-Tolualdehyde, analytical standard', '4-METHYLBENZALDEHYDE [HSDB]', '4-METHYLBENZALDEHYDE [INCI]', 'FEMA NO. 3068, P-', 'Tox21_304012', 'BDBM50159265', 'STL194064', 'AKOS000119345', 'CS-W013576', 'HY-W012860', 'PS-5663', 'NCGC00357225-01', 'AC-16956', 'CAS-104-87-0', 'DB-003768', 'NS00013243', 'T0259', 'T1073', 'EN300-20307', 'C06758', 'p-Tolualdehyde, Vetec(TM) reagent grade, 97%', 'A801081', 'Q3266675', 'W-108803', 'F2190-0585', 'Z104477698', 'InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H', 'para-tolyl aldehyde', 'P-Tolualdehyde, 99+% (GC)', '2,2,5,5-TETRACHLOROBENZOPHENONE', 'FT-0652962', 'p-Tolualdehyde', 'p-Tolualdehyde', '104-87-0']	120.057515	1.6981	missing	mcebio	pluskal_mce_1D3_C22_id
XOKJUSAYZUAMGJ-WOUKDFQISA-N	XOKJUSAYZUAMGJ	N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12	N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	TOYOCAMYCIN	['TOYOCAMYCIN', '606-58-6', 'Vengicide', 'Antibiotic 1037', 'Uramycin B', 'Siromycin', 'Cyanotubericidin', 'Ahygroscopin-B', '7-Deaza-7-cyanoadenosine', 'Antibiotic E212', 'Unamycin B', 'Antibiotic A-399-Y4', 'E-212', 'Naritheracin', 'NSC 63701', 'NSC 99843', 'Unamycin-B', '4-Amino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile', 'A-399-Y4', '4-Amino-5-cyano-7-(D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidine', '4-Amino-7-beta-D-ribofuranosyl-7H-pyrrolo(2,3-d)pyrimidine-5-carbonitrile', 'CHEMBL99668', 'L7995C4D7F', 'NSC-63701', 'E-212-1', '4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile', '4-Amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile', '4-Amino-7-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile', '4-Amino-5-cyano-7-(beta-d-ribofuranosyl)pyrrolo[2,3-d]pyrimidine', 'BRN 0048454', 'toyocamicin', 'UNII-L7995C4D7F', 'Ara-toyocamycine', 'NSC-99843', 'VengicideVengicide', '4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile', 'TO1', 'Vengicide; Toyocamycin', '3re4', 'TOYOCAMYCIN [MI]', 'Neuro 000027', '4-26-00-01419 (Beilstein Handbook Reference)', 'SCHEMBL336095', 'cid_247955', '4-Amino-7-.beta.-D-ribofuranosyl-7H-pyrrolo(2,3-d)pyrimidine-5-carbonitrile', 'CHEBI:134606', 'XOKJUSAYZUAMGJ-WOUKDFQISA-N', 'DTXSID801031395', 'BDBM50049823', '7H-Pyrrolo(2,3-d)pyrimidine-5-carbonitrile, 4-amino-7-beta-D-ribofuranosyl-', 'AKOS027380922', 'DB13916', 'HY-103248', 'CS-0026179', 'NS00011705', 'Q27282806', 'Toyocamycin, >=98% (HPLC), from Streptomyces rimosus', '4-Aminopyrrolo[2,3-d]pyrimidine-5-carbonitrile 7-(beta-D-ribofuranoside)', '{7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile,} 4-amino-7-.beta.-D-ribofuranosyl-', '4-amino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile', '4-Amino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile', '4-Amino-7-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile(toyocamycin)', '4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile', '4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile', 'TOYOCAMYCIN', 'Toyocamycin', '606-58-6']	291.096754	-2.3670599999999995	both	mcebio	pluskal_mce_1D3_C22_id
ZKLPARSLTMPFCP-UHFFFAOYSA-N	ZKLPARSLTMPFCP	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	cetirizine	"['cetirizine', '83881-51-0', 'Cetirizina', 'Cetryn', 'Ziptek', 'Setir', 'Virlix', 'Cetirizinum', 'Cetirizin', 'Hitrizin Film Tablet', 'Cetirizinum [Latin]', 'Cetirizine-D8', 'Cetiderm', '2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid', 'AC-170', 'CETIRIZINE HYDROCHLORIDE', 'Cetirizine (INN)', 'UNII-YO7261ME24', 'CHEBI:3561', '1133210-23-7', 'HSDB 7739', 'YO7261ME24', '2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid', '(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic acid', 'CHEMBL1000', 'DTXSID4022787', 'Cetirizina [Spanish]', 'Cetirizinum (Latin)', '2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid dihydrichloride', '(+/-)-Cetirizine-d4 Dihydrochloride', 'P071', 'Zyrlex', 'CETIRIZINE [INN]', '(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid', 'Acetic acid, (2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-', 'Acetic acid, [2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-', 'Cetirizine [INN:BAN]', '(+/-)-(2-(4-(P-CHLORO-A-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ACETIC ACID', 'ACETIC ACID, (2-(4-((4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)-, (+/-)-', 'Cetiderm (TN)', 'irizine', '(R)-Cetirizine (dihydrochloride)', 'Benaday', 'Cetrizine', 'Humex', '(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid', '[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic acid', 'CETIRIZINE [MI]', 'Prestwick0_000503', 'Prestwick1_000503', 'Prestwick2_000503', 'Prestwick3_000503', 'CETIRIZINE [HSDB]', 'CETIRIZINE [VANDF]', 'SCHEMBL4176', 'TimTec1_002075', 'CETIRIZINE [WHO-DD]', 'BSPBio_000425', 'BSPBio_002302', 'SPBio_002346', 'BPBio1_000469', 'DTXCID802787', 'GTPL1222', 'BDBM22890', 'R06AE07', 'ZKLPARSLTMPFCP-UHFFFAOYSA-N', 'HMS1539O07', 'HMS3259D06', 'HMS3370I19', 'HMS3393N10', 'AMY22576', 'BCP08787', 'BCP28477', 'Cet83881-51-0', '[(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethyl)oxy]acetic acid', '2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic acid', 'Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-', 'AKOS003589059', 'AKOS021729457', 'AC-5545', 'CS-0886', 'DB00341', 'NC00696', 'SDCCGSBI-0206838.P002', 'NCGC00167781-01', 'NCGC00167781-02', 'NCGC00167781-03', 'NCGC00167781-04', 'NCGC00167781-07', 'NCGC00167781-12', 'NCGC00167781-18', 'AS-77105', 'HY-17042', 'SBI-0206838.P001', 'NS00000386', 'EN300-52521', 'C07778', 'D07662', 'E75781', 'L000655', 'Q423075', 'J-005737', 'BRD-A42571354-300-05-4', 'BRD-A42571354-300-07-0', 'Z754931270', '[2-[4-[(4-Chlorophenyl)-phenyl methyl]-1-piperazinyl] ethoxy] acetic acid', '[2-[4-[(4-chlorophenyl)phenylmethyl] 1-piperazinyl]-ethoxy] acetic acid', '[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]-ethoxy]acetic acid', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)aceticacid', 'Zirtek', 'Xarlin', '774596-22-4', 'Cetrizine Dihcl', 'BBL009968', 'STK711108', 'DB-049948', 'FT-0603001', 'FT-0664488', '2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazino}ethoxy)acetic acid', '83881-52-1', 'Cetirizine (dihydrochloride)', 'Cetirizine dihydrochloride', 'Zyrtec', 'Reactine', 'Cetirizine diHCl', 'Cetrine', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride', 'Alerlisin', 'Cetirizine HCl', 'P 071', 'P-071', 'Zerviate', '2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride', '83881-52-1 (HCl)', '64O047KTOA', 'Cetirizine hydrochloride (1:2)', 'DTXSID2044268', 'NSC-759102', 'Cetirigamma', 'Alercet', 'Alergex', 'Alertisin', 'Cetalerg', 'Ceterifug', 'Cetidura', 'Cetirlan', 'Cetriler', 'Cetzine', 'Formistin', 'Ressital', 'Salvalerg', 'Setiral', 'Stopaler', 'Voltric', 'Zyrzine', 'Alerid', 'Riztec', 'Virdos', 'Zirtin', 'Cezin', 'Ryzen', 'Zetir', 'CetiLich', 'Triz', 'Cetirizin Basics', 'Xero-sed', 'Ceti-Puren', 'Cetil von ct', 'Cetirizin AZU', ""Children's Zyrtec"", '(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic acid dihydrochloride', '[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic acid dihydrochloride', 'Ceti TAD', 'DTXCID0024268', 'Alleroff', 'Allergy relief', 'Apo-Cetirizine', 'Zyrtec Allergy', 'Zyrtec Hives Relief', 'Cetirizine hydrochloride [USAN]', 'UCB-P 071', 'Topcare all day allergy', 'Sun mark all day allergy', ""Children's Zyrtec Allergy"", 'UNII-64O047KTOA', 'Cetirizine Hydrochloride Hives', 'Cetirizine Di', ""Children's Zyrtec Hives Relief"", 'SR-01000688282', 'Cetirizine Hydrochloride Allergy', 'Cetirizine 2HCl', '2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid dihydrochloride', 'Up and up all day allergy relief', 'Prestwick_841', 'Cetirizine hydrochloride [USAN:USP]', 'Xyzal Dihydrochloride', 'Zyrtec (TN)', 'QUZYTTIR', 'OX-NLA', ""Children's Cetirizine hydrochloride allergy"", 'NCGC00016949-01', 'CAS-83881-52-1', ""Children's Cetirizine hydrochloride hives relief"", '(+-)-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid, dihydrochloride', 'SCHEMBL41107', 'SPECTRUM1505371', 'CHEBI:3562', 'UCB P071', 'CHEMBL1607273', 'HMS1569F07', 'HMS1922H04', 'BCP09018', 'Tox21_110704', 'Tox21_302261', 'Tox21_500362', 'HY-17042A', 'MFCD00941428', 's1291', 'Cetirizine hydrochloride (JP17/USP)', 'CETIRIZINE HYDROCHLORIDE [JAN]', 'AKOS000280979', 'AKOS016340521', 'Tox21_110704_1', 'AC-1600', 'CCG-213404', 'CETIRIZINE DIHYDROCHLORIDE [MI]', 'CS-1798', 'KS-1042', 'LP00362', 'NSC 759102', 'CETIRIZINE HYDROCHLORIDE [MART.]', 'CETIRIZINE HYDROCHLORIDE [VANDF]', 'CETIRIZINE HYDROCHLORIDE [USP-RS]', 'CETIRIZINE HYDROCHLORIDE [WHO-DD]', 'NCGC00095180-01', 'NCGC00095180-02', 'NCGC00255965-01', 'NCGC00261047-01', 'NCGC00263567-01', 'Acetic acid, (2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride, (+-)-', 'BC164297', 'Cetirizine dihydrochloride, >=98% (HPLC)', 'DB-056756', '(R)-Cetirizine diHCl (Levocetirizine diHCl)', 'C2316', 'FT-0603000', 'FT-0631130', 'FT-0664487', 'SW196972-3', 'Cetirizin dihydrochloride, >=98.0% (HPLC)', 'CETIRIZINE HYDROCHLORIDE [ORANGE BOOK]', 'CETIRIZINE HYDROCHLORIDE [USP MONOGRAPH]', 'D00664', 'EN300-306367', 'F20462', 'CETIRIZINE DIHYDROCHLORIDE [EP MONOGRAPH]', 'A840675', 'ZYRTEC-D COMPONENT CETIRIZINE HYDROCHLORIDE', 'SR-01000688282-3', 'CETIRIZINE HYDROCHLORIDE COMPONENT OF ZYRTEC-D', 'Q27263769', 'Cetirizine Dihydrochloride 1.0 mg/ml in Water (as free base)', 'Cetirizine dihydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Cetirizine hydrochloride, British Pharmacopoeia (BP) Reference Standard', '(RS)-{2-[4-(alpha-phenyl-p-chlorobenzyl)-piperazin-1-yl]ethoxy}-acetic acid dihydrochloride', '[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]aceticaciddihydrochloride', '2-(2-(4-((4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)ETHOXY)ACETIC ACID 2HCL', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)aceticaciddihydrochloride', 'Cetirizine dihydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Cetirizine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Cetirizine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '(+) {2-[4-(alpha-phenyl-p-chlorobenzyl)-piperazine-1-yl] -ethoxy}-acetic acid dihydrochloride', '(+/-)-(2-(4-(P-CHLORO-A-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ACETIC ACID, DIHYDROCHLORIDE', '(+/-){2-[4-(alpha-phenyl-p-chlorobenzyl)-piperazin-1-yl]-ethoxy}-acetic acid dihydrochloride', '(RS)-{2-[4-(alpha-phenyl-p-chlorobenzyl)-piperazin-1-yl]ethoxy }-acetic acid dihydrochloride', '2-(2-(4-(P-CHLORO-ALPHA-PHENYLBENZYL)1-PIPERAZINYL)ETHOXY) ACETIC ACID DIHYDROCHLORIDE', '2-(2-{4-[(4-chlorophenyl)(phenyl)-methyl]piperazino}ethoxy)acetic acid dihydrochloride;Cetirizine dihydrochloride', 'ACETIC ACID, (2-(4-((4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)-, DIHYDROCHLORIDE, (+/-)-', 'Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, hydrochloride (1:2)', 'cetirizine', 'Cetirizine (dihydrochloride)', '83881-52-1']"	388.15537	3.038780000000001	negative	mcebio	pluskal_mce_1D3_C22_id
QRGHOAATPOLDPF-BYICEURKSA-N	QRGHOAATPOLDPF	O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1	O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1	Nanatinostat	['Nanatinostat', 'CHR-3996', 'Hdac inhibitor CHR-3996', '1256448-47-1', 'Nanatinostat [USAN]', 'VRX-3996', 'YTL7A418KQ', 'CHR 3996', 'UNII-YTL7A418KQ', 'CHEMBL1801250', 'WHO 10911', 'Nanatinostat (USAN)', '2-((1alpha,5alpha,6alpha)-6-(((6-Fluoro-2-quinolinyl)methyl)amino)-3-azabicyclo(3.1.0)hex-3-yl)-N-hydroxy-5-pyrimidinecarboxamide', '2-[(1S,5R)-6-[(6-fluoroquinolin-2-yl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, 2-((1alpha,5alpha,6alpha)-6-(((6-fluoro-2-quinolinyl)methyl)amino)-3-azabicyclo(3.1.0)hex-3-yl)-N-hydroxy-', 'CHR3996', 'NANATINOSTAT [INN]', 'NANATINOSTAT [WHO-DD]', 'GTPL8391', 'SCHEMBL22712412', 'SCHEMBL22712415', 'SCHEMBL22712419', 'BDBM50347385', 'AKOS040742271', 'DB15419', 'SB16879', 'compound 21r [PMID 21080647]', 'HY-13432', 'MS-26622', 'CS-0006885', 'D11442', 'Q27075994', '2-((1.ALPHA.,5.ALPHA.,6.ALPHA.)-6-(((6-FLUORO-2-QUINOLINYL)METHYL)AMINO)-3-AZABICYCLO(3.1.0)HEX-3-YL)-N-HYDROXY-5-PYRIMIDINECARBOXAMIDE', '2-[(1R,5S,6R)-6-{[(6-fluoroquinolin-2-yl)methyl]amino}-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-5-carboxamide', '2-[(1R,5S,6S)-6-{[(6-Fluoroquinolin-2-yl)methyl]amino}-3-azabicyclo[3.1.0]hex-3-yl]-N-hydroxypyrimidine-5-carboxamide', '5-PYRIMIDINECARBOXAMIDE, 2-((1.ALPHA.,5.ALPHA.,6.ALPHA.)-6-(((6-FLUORO-2-QUINOLINYL)METHYL)AMINO)-3-AZABICYCLO(3.1.0)HEX-3-YL)-N-HYDROXY-', 'Nanatinostat', 'Nanatinostat', '1256448-47-1']	394.155352	0.5888500000000003	both	mcebio	pluskal_mce_1D3_C22_id
COABRICCWCYCPI-ZYLNUDMXSA-N	COABRICCWCYCPI	CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(C)C)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)C(C)C)C(=O)O	Malantide	['Malantide', '86555-35-3', 'Malantide, Protein Kinase Substrate', 'L-Isoleucine, L-arginyl-L-threonyl-L-lysyl-L-arginyl-L-serylglycyl-L-seryl-L-valyl-L-tyrosyl-L-alpha-glutamyl-L-prolyl-L-leucyl-L-lysyl-', 'Malantide', 'Malantide', '86555-35-3']	1632.931139	-8.386919999999941	missing	mcebio	pluskal_mce_1D3_C22_id
FJUKDAZEABGEIH-UHFFFAOYSA-N	FJUKDAZEABGEIH	O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2	O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2	Spiramide	['Spiramide', 'AMI-193', '510-74-7', 'Espiramida', 'Spiramidum', 'Fluroxyspiramine', 'Spiramide [INN]', '8-[3-(4-Fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', 'R 5808', 'R-5808', 'CHEMBL79834', 'DTXSID6042579', 'CHEBI:64207', '471LF4O004', 'NCGC00024633-02', 'AMI 193;AMI-193;AMI193', '8-(3-(4-fluorophenoxy)propyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', 'DTXCID4022579', 'CAS-510-74-7', 'Spiramidum [INN-Latin]', 'Espiramida [INN-Spanish]', 'UNII-471LF4O004', '1,3,8-Triazaspiro(4.5)decan-4-one, 8-(3-(4-fluorophenoxy)propyl)-1-phenyl-', '1,3,8-Triazaspiro[4.5]decan-4-one, 8-[3-(4-fluorophenoxy)propyl]-1-phenyl-', '8-(3-(4-Fluorophenoxy)propyl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one', 'Tocris-0524', 'Biomol-NT_000039', 'Biomol-NT_000087', 'GTPL175', 'BPBio1_001087', 'BPBio1_001259', 'SCHEMBL2110721', 'BDBM86525', 'TQP0728', 'FJUKDAZEABGEIH-UHFFFAOYSA-N', 'Phenyl4-ethylcyclohexanecarboxylate', 'EX-A7239', 'Tox21_110914', 'CAS_77445', 'NSC_77445', '8-[3-(4-Fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]-decanone', 'AKOS024458544', 'Tox21_110914_1', 'GS-9308', 'NCGC00024633-01', 'NCGC00024633-03', 'NCGC00024633-04', 'NCGC00024633-05', 'NCGC00024633-06', 'NCGC00024633-07', 'HY-100971', 'CS-0020651', 'G12630', 'L023992', 'SR-01000597677', 'Q7577785', 'SR-01000597677-1', 'BRD-K94512704-001-02-1', 'Z126943398', '1,3,8-Triazaspiro[4.5]decan-4-one, 8-[3-(p-fluorophenoxy)propyl]-1-phenyl-', 'Spiramide', 'Spiramide', '510-74-7']	383.200905	2.18008	positive	mcebio	pluskal_mce_1D3_C23_id
BXNMTOQRYBFHNZ-UHFFFAOYSA-N	BXNMTOQRYBFHNZ	CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O	CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O	Resiquimod	['Resiquimod', '144875-48-9', '1-(4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol', 'R-848', '1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol', 'Resiquimod [INN]', 'R 848', 'R848', 'S-28463', 'Resiquimod (GMP)', 'S 28463', 'C17H22N4O2', 'V3DMU7PVXF', 'MFCD00937759', '1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol', 'CHEMBL383322', 'CHEBI:36706', '1H-Imidazo[4,5-c]quinoline-1-ethanol, 4-amino-2-(ethoxymethyl)-alpha,alpha-dimethyl-', 'CD11301', 's28463', 'CD-11301', 'R848;S28463', 'alpha-dimethyl-1H-imidazo(4,5-c)quinoline-1-ethanol', '1-(4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol.', '4-Amino-2-(ethoxymethyl)-alpha,alpha-dimethyl-1H-Imidazo[4,5-c]quinoline-1-ethanol', 'R848 compound', 'UNII-V3DMU7PVXF', '1H-Imidazo(4,5-c)quinoline-1-ethanol, 4-amino-2-(ethoxymethyl)-alpha,alpha-dimethyl-', '4-Amino-2-(ethoxymethyl)-alpha,alpha-dimethyl-1H-imidazo(4,5-c)quinoline-1-ethanol', 'ResiquimodR848', 'VML-600', 'RX8', 'R848; Resiquimod', 'RESIQUIMOD [MI]', 'RESIQUIMOD [USAN]', 'RESIQUIMOD [MART.]', 'RESIQUIMOD [WHO-DD]', 'SCHEMBL34159', 'MLS006010212', 'GTPL5051', 'DTXSID7040603', 'Resiquimod, >=98% (HPLC)', '4-Amino-2-(ethoxymethyl)-alpha', 'BXNMTOQRYBFHNZ-UHFFFAOYSA-N', 'HMS3740O09', 'BCP09103', 'EX-A1879', 'BDBM50241029', 'HY-13740G', 's8133', 'AKOS016003509', 'CCG-267635', 'CS-1706', 'DB06530', 'SB17111', '1-(4-Amino-2-ethoxymethyl-imidazo[4,5-c]quinolin-1-yl)-2-methyl-propan-2-ol', 'NCGC00370784-01', 'NCGC00370784-05', 'AC-35716', 'AS-30885', 'HY-13740', 'SMR002530531', 'SY107476', 'CS-0645881', 'FT-0763049', 'NS00071828', 'R0197', 'Resiquimod, VML-600, R-848, S-28463', 'A856222', 'Q426054', 'SR-01000944954', 'J-008020', 'SR-01000944954-1', '1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methyl-propan-2-ol', '4-amino-2-ethoxymethyl-alpha,alpha-dimethyl-1H-imidazo[4,5-c]quinoline-1-ethanol', '4-amino-alpha,alpha-dimethyl-2-ethoxymethyl-1H-imidazo[4,5-c]quinolin-1-ethanol', '4-Amino-alpha,alpha-dimethyl-2-ethoxymethyl-1H-imidazo[4,5-c]quinoline-1-ethanol', 'Resiquimod (R-848)', 'R848; S28463', 'Resiquimod', 'Resiquimod', '144875-48-9']	314.174276	1.1819399999999998	positive	mcebio	pluskal_mce_1D3_C23_id
BKUISYCLLXCBJV-CQSZACIVSA-N	BKUISYCLLXCBJV	CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2C2CCCO2)[nH]1	CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1	1384984-18-2	"['1384984-18-2', 'SPR719', 'VXc-486', 'UNII-0O34AIS1YE', '0O34AIS1YE', ""Urea, N-ethyl-N'-[6-fluoro-5-[2-(1-hydroxy-1-methylethyl)-5-pyrimidinyl]-7-[(2R)-tetrahydro-2-furanyl]-1H-benzimidazol-2-yl]-"", '1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea', ""N-Ethyl-N'-(6-fluoro-5-(2-(1-hydroxy-1-methylethyl)-5-pyrimidinyl)-7-((2R)-tetrahydro-2-furanyl)-1H-benzimidazol-2-yl)urea"", ""Urea, N-ethyl-N'-(6-fluoro-5-(2-(1-hydroxy-1-methylethyl)-5-pyrimidinyl)-7-((2R)-tetrahydro-2-furanyl)-1H-benzimidazol-2-yl)-"", 'CHEMBL2152855', 'CHEMBL2220900', 'SCHEMBL10319524', 'SPR-719', 'BKUISYCLLXCBJV-CQSZACIVSA-N', 'GLXC-26894', '(R)-1-ethyl-3-(6-fluoro-5-(2-(2-hydroxypropan-2-yl)pyrimidin-5-yl)-7-(tetrahydrofuran-2-yl)-1H-benzo[d]imidazol-2-yl)urea', 'BCP20714', 'BDBM50393079', 'AKOS040740553', '1-ethyl-3-[6-fluoro-5-[2-(1-hydroxy-1-methyl-ethyl)pyrimidin-5-yl]-7-[(2R)-tetrahydrofuran-2-yl]-1H-benzimidazol-2-yl]urea', 'HY-12930', 'MS-27581', 'CS-0012793', 'G14565', '(R)-1-ethyl-3-[6-fluoro-5-[2-(1-hydroxy-1-methyl-ethyl)pyrimidin-5-yl]-7-(tetrahydrofuran-2-yl]-1H-benzimidazol-2-yl]urea', '3-ethyl-1-{5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-1,3-benzodiazol-2-yl}urea', '1-Ethyl-3-[5-[2-(1-hydroxy-1-methylethyl)-5-pyrimidinyl]-6-fluoro-7-[(R)-tetrahydrofuran-2beta-yl]-1H-benzoimidazole-2-yl]urea', '1384984-18-2', 'SPR719', '1384984-18-2']"	428.197217	2.08083	both	mcebio	pluskal_mce_1D3_C23_id
YZXBAPSDXZZRGB-DOFZRALJSA-N	YZXBAPSDXZZRGB	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	arachidonic acid	['arachidonic acid', '506-32-1', 'arachidonate', '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid', 'Immunocytophyte', '(all-Z)-5,8,11,14-Eicosatetraenoic acid', 'cis-5,8,11,14-Eicosatetraenoic acid', '5,8,11,14-Eicosatetraenoic acid, (all-Z)-', 'all-cis-5,8,11,14-eicosatetraenoic acid', 'Arachidonsaeure', '5Z,8Z,11Z,14Z-eicosatetraenoic acid', '(5Z,8Z,11Z,14Z)-5,8,11,14-Eicosatetraenoic Acid', 'UNII-27YG812J1I', 'CCRIS 6312', 'CHEBI:15843', '27YG812J1I', 'EINECS 208-033-4', 'CHEMBL15594', 'AI3-09613', 'DTXSID4040420', 'Icosa-5,8,11,14-tetraenoic acid', 'MFCD00004417', '(5Z,8Z,11Z,14Z)-5,8,11,14-Eikosatetraensaeure', '5Z,8Z,11Z,14Z-icosatetraenoic acid', 'FA 20:4', 'ARACHIDONIC ACID (20:4, n-6)', '(5Z,8Z,11Z,14Z)-Icosatetraenoic acid', '5,8,11,14-Eicosatetraenoic acid', 'C20:4', 'cis-Delta(5,8,11,14)-eicosatetraenoic acid', '[1-14C]Arachidonic acid', '93444-49-6', '(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoic acid', 'ARACHIDONIC ACID (MART.)', 'ARACHIDONIC ACID [MART.]', '(14C)Arachidonic acid', 'Arachidonic Acid, 99%', 'Arachidonic Acid, >97%', 'Immunocytophyt', 'Vevodar', '5,8,11,14-Icosatetraenoic Acid', 'arachidonic-acid', '1adl', '1gnj', '1vyg', 'cis,cis,cis,cis-5,8,11,14-Eicosatetraenoic acid', '(14C)-arachidonic acid', 'Spectrum5_001910', 'Fatty Acid 20:4 n-6', 'SCHEMBL16162', 'BSPBio_001539', 'MLS001361328', 'ARACHIDONIC ACID [MI]', 'AA-[d8]', 'BML3-B03', 'GTPL2391', 'ARACHIDONIC ACID [INCI]', '5,8,11,14-Eicosatetraenoate', 'DTXCID2020420', 'BDBM22319', 'ARACHIDONIC ACID [WHO-DD]', 'CHEBI:137828', 'HMS1361M21', 'HMS1791M21', 'HMS1989M21', 'HMS3402M21', 'HMS3649B05', '5Z,8Z,11Z,14Z-Eicosatetraenoate', 'Arachidonic acid, >95.0% (GC)', '5,8,11,14-Eicosatetraenoic acid, labeled with carbon-14, (all-Z)-', 'Arachidonic acid, analytical standard', 'cis-D5,8,11,14-Eicosatetraenoate', 'LMFA01030001', 's6185', 'AKOS015950830', 'CCG-214838', 'DB04557', 'FS-5880', '5,8,11,14-all-cis-Eicosatetraenoate', 'all-cis-5,8,11,14-Eicosatetraenoate', 'ARACHIDONIC ACID (20:4 n-6)', 'IDI1_034009', 'cis-D5,8,11,14-Eicosatetraenoic acid', 'NCGC00094608-01', 'NCGC00094608-02', 'NCGC00094608-03', 'NCGC00094608-04', 'NCGC00094608-05', 'NCGC00094608-06', '(all-Z)-5,8,11,14-Eicosatetraenoate', 'AC-14348', 'AC-33769', 'BP-29803', 'Eicosa-5Z,8Z,11Z,14Z-tetraenoic acid', 'SMR000857374', '5,8,11,14-all-cis-Eicosatetraenoic acid', 'All-cis-icosa-5,8,11,14-tetraenoic acid', 'HY-109590', 'A0781', 'all-cis-eicosa-5,8,11,14-tetraenoic acid', 'CS-0032762', '>95.0% (GC)', '5-cis,8-cis,11-cis,14-cis-Eicosatetraenoate', 'Arachidonic acid (in Tocrisolvetrade mark100)', 'C00219', 'W15452', 'FA(20:4(5Z,8Z,11Z,14Z))', '5-cis,8-cis,11-cis,14-cis-Eicosatetraenoic acid', 'A929392', 'Q407699', 'SR-01000838311', 'SR-01000838311-2', 'BRD-K03070961-001-02-8', 'BRD-K03070961-001-04-4', '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoicacid', 'Arachidonic Acid-d8 (Major, 10mg/ml in Methyl Acetate)', '(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoic acid #', 'Arachidonic acid, from non-animal source, >=98.5% (GC)', 'Arachidonic acid, from porcine liver, >=99% (GC), liquid', 'D18DBC10-379C-4E78-9A50-8B791A2F4E68', 'Arachidonic acid, from porcine liver, >=85% (capillary GC), liquid', 'Arachidonic acid, 1.0 mg/mL in ethanol, certified reference material', 'Arachidonic acid, from porcine liver, BioReagent, suitable for cell culture, >=99% (GC)', 'Arachidonicacid', 'Immunocytophyt; Immunocytophyte; Vevodar', 'arachidonic acid', 'Arachidonic acid', '506-32-1']	304.24023	6.216700000000006	missing	mcebio	pluskal_mce_1D3_C23_id
GIUYCYHIANZCFB-FJFJXFQQSA-N	GIUYCYHIANZCFB	Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc(F)n1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2nc(F)n1	fludarabine phosphate	"['fludarabine phosphate', '75607-67-9', 'fludara', ""Fludarabine 5'-monophosphate"", 'Oforta', 'Fludarabine monophosphate', '2-Fluoro-ARA AMP', '2-F-ara-AMP', 'Fludarabine (phosphate)', 'FAMP', 'NSC-312887', 'F-ara-AMP', 'CHEBI:63599', 'UNII-1X9VK9O1SC', ""2-Fluoroadenine arabinoside 5'-monophosphate"", '((2R,3S,4S,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', '1X9VK9O1SC', '2-Fluoro-9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine', '2F-ara-AMP', ""9-beta-Arabinofuranosyl-2-fluoroadenine-5'-phosphate"", ""9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-monophosphate"", 'NSC-328002', ""9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-(dihydrogen phosphate)"", '{[(2R,3S,4S,5R)-5-(6-AMINO-2-FLUORO-9H-PURIN-9-YL)-3,4-DIHYDROXYOXOLAN-2-YL]METHOXY}PHOSPHONIC ACID', 'DTXSID2023060', '75607-67-9 (phosphate)', 'MFCD00866418', 'Fludarabine Phosphate (Fludara)', 'Fludarabine phosphate [USAN:USP:BAN]', 'NSC 312887', 'NSC 328002', 'FLUDARABINE PHOSPHATE (MART.)', 'FLUDARABINE PHOSPHATE [MART.]', 'FLUDARABINE PHOSPHATE (USP-RS)', 'FLUDARABINE PHOSPHATE [USP-RS]', 'FaraAMP', 'fluoro-ara-AMP', 'Fludarabine phosphate (USAN:USP:BAN)', 'SMR002544683', 'FLUDARABINE PHOSPHATE (EP MONOGRAPH)', 'FLUDARABINE PHOSPHATE [EP MONOGRAPH]', 'FLUDARABINE PHOSPHATE (USP MONOGRAPH)', 'FLUDARABINE PHOSPHATE [USP MONOGRAPH]', 'SR-05000001945', 'Beneflur', 'NSC312887', 'fludara Phosphate', '9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-.beta.-D-arabinofuranosyl)-', '[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate', 'Fludara (TN)', 'fludarabine-phosphate', '2-Fluoro-ara-AMP', 'Fludarabine phosphate;', 'Fludarabine phosphate?', 'SCHEMBL3511', 'NSC 312887 Phosphate', 'MLS003915617', 'MLS004774150', '9-bata-D-Arabinofuranosyl-2-fluoroadenine phosphate', 'Fludarabine Phosphate(Fludara)', 'DTXCID103060', '9 beta-D-arabinofuranosyl-2-fluoroadenine monophosphate', ""9-.beta.-D-Arabinofuranosyl-2-fluoroadenine 5'-(dihydrogen phosphate)"", 'CHEMBL1096882', 'Fludarabine phosphate (JAN/USP)', 'SHT-586', 'Fludarabine for system suitability', 'GIUYCYHIANZCFB-FJFJXFQQSA-N', 'HMS2094O11', 'Pharmakon1600-01505705', 'FLUDARABINE PHOSPHATE [JAN]', 'EX-A2028', 'HY-B0028', 'FLUDARABINE PHOSPHATE [USAN]', 'BDBM50248004', 'FLUDARABINE PHOSPHATE [VANDF]', 'HG1010', 'NSC759194', 's1229', '9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-beta-D-arabinofuranosyl)-', 'AKOS024464516', 'FLUDARABINE PHOSPHATE [WHO-DD]', 'BCP9000694', 'CCG-213521', 'CS-0861', 'F-ara-A (NSC 312887) Phosphate', 'NSC-759194', 'SRI-5907-04', 'SRI-5907_05', 'SRI-5907_07', 'AS-14202', 'BCP0726000268', ""FLUDARABINE 5'-MONOPHOSPHATE [MI]"", 'FLUDARABINE PHOSPHATE [ORANGE BOOK]', 'SBI-0206893.P001', 'SW218146-2', 'D01907', 'EN300-269343', 'A838460', 'Q185916', 'SR-05000001945-1', 'SR-05000001945-4', 'Z2235802254', ""9-beta-D-Arabinofuranosyl-2-fluoroadenine-5'-monophosphate"", '9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-b-D-arabinofuranosyl)-', 'Fludarabine phosphate; 2-Fluoro-9-(5-O-phosphono-?-D-arabinofuranosyl)-9H-purin-6-amine', '[rac-(2R,3S,4S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', 'NSC-118218H', 'NSC 118218 (phosphate)', 'fludarabine phosphate', 'Fludarabine (phosphate)', '75607-67-9']"	365.053663	-2.532930000000001	both	mcebio	pluskal_mce_1D3_C23_id
FABUFPQFXZVHFB-PVYNADRNSA-N	FABUFPQFXZVHFB	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1	C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1	Ixabepilone	['Ixabepilone', 'Azaepothilone B', '219989-84-1', 'Ixempra', 'BMS-247550', 'Ixempra kit', 'Aza-epothilone B', 'BMS 247550-1', 'BMS 247550-01', 'NSC-747973', 'CHEBI:63605', 'BMS-247550-01', 'K27005NP0A', 'UNII-K27005NP0A', 'HSDB 7738', 'DTXSID70870252', 'NSC747973', 'NSC 747973', 'BMS 247550', 'IXABEPILONE (MART.)', 'IXABEPILONE [MART.]', 'IXABEPILONE (USP-RS)', 'IXABEPILONE [USP-RS]', '17-oxa-4-azabicyclo(14.1.0)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S,3S,7S,10R,11S,12S,16R)-', '1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-methyl-2-(2-methylthiazol-4-yl)ethenyl)-17-oxa-4-azabicyclo(14.1.0)heptadecane-5,9-dione', 'Ixabepilone [INN]', 'IXABEPILONE (USP MONOGRAPH)', 'IXABEPILONE [USP MONOGRAPH]', '(1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione', '(1R,5S,6S,7R,10S,14S,16S)-6,10-DIHYDROXY-1,5,7,9,9-PENTAMETHYL-14-((E)-1-(2-METHYL-1,3-THIAZOL-4-YL)PROP-1-EN-2-YL)-17-OXA-13-AZABICYCLO(14.1.0)HEPTADECANE-8,12-DIONE', 'Ixempra (TN)', 'ixabepilona', 'ixabepilonum', 'Ixabepilone?', '(1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione', 'Ixempra (TM)', '16-Aza-epothilone B', 'IXABEPILONE [MI]', 'IXABEPILONE [JAN]', 'IXABEPILONE [HSDB]', 'IXABEPILONE [USAN]', 'IXABEPILONE [VANDF]', 'SCHEMBL8386', 'IXABEPILONE [WHO-DD]', 'Epothilone-B BMS 247550', 'Ixabepilone (JAN/USAN/INN)', 'Ixabepilone [USAN:INN:JAN]', 'GTPL6824', 'SCHEMBL1890345', 'Ixabepilone (BMS-247550)', 'CHEMBL1201752', 'CHEBI:95095', 'DTXCID90820734', 'IXABEPILONE [ORANGE BOOK]', 'L01DC04', 'EX-A1245', 'BDBM50564768', 'MFCD04307791', 'NSC710428', 's7930', 'AKOS025401600', 'CCG-269752', 'CS-0551', 'DB04845', 'NSC-710428', 'NCGC00378665-02', 'AC-22618', 'HY-10222', 'NS00069742', 'D04645', 'AB01273979-01', 'SR-01000941577', 'J-014409', 'SR-01000941577-1', 'Q11711607', '(1r,5s,6s,7r,10s,14s,16s)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[[e]-1-(2-methyl-1,3-thiazol-4-yl]prop-1-en-2-yl)-17-oxa-13-azabicyclo(14,1,0)heptadecane-8,12-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione', '7-Oxa-4-azabicyclo[14.1.0]heptadecane -5, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)-', 'GZX', 'Azaepothilone B;BMS 247550;BMS 247550-1', 'BMS-247550; Aza-epothilone B', 'Ixabepilone', 'Ixabepilone', '219989-84-1']	506.281443	3.9411000000000014	both	mcebio	pluskal_mce_1D3_C23_id
PTAGJQADNFQMGR-UHFFFAOYSA-N	PTAGJQADNFQMGR	CCN(CC)c1cc2c(cc1)cc(-c1nc3c(ccc(C)c3)o1)c(=O)o2	CCN(CC)c1cc2c(cc1)cc(-c1nc3c(ccc(C)c3)o1)c(=O)o2	34564-13-1	['34564-13-1', '7-(Diethylamino)-3-(5-methylbenzoxazol-2-yl)-2-benzopyrone', 'EMI48', 'EINECS 252-093-4', '7-(DIETHYLAMINO)-3-(5-METHYL-1,3-BENZOXAZOL-2-YL)CHROMEN-2-ONE', 'SCHEMBL17445542', 'DTXSID20188112', 'PTAGJQADNFQMGR-UHFFFAOYSA-N', 'MS-25368', 'DS-017083', 'HY-131066', 'CS-0128109', 'G13592', '7-(diethylamino)-3-(5-methylbenzo[d]oxazol-2-yl)-2H-chromen-2-one', '3-(5-Methylbenzoxazole-2-yl)-7-(diethylamino)coumarin', '34564-13-1', 'EMI48', '34564-13-1']	348.147392	3.983530000000004	positive	mcebio	pluskal_mce_1D3_C23_id
VXIMPSPISRVBPZ-NWUMPJBXSA-N	VXIMPSPISRVBPZ	CC(=O)C1(O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	megestrol	['megestrol', '3562-63-8', 'Megestrolo', 'Chronopil', 'Megestrolum', 'Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-', 'Megestrolum [INN-Latin]', '17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione', 'HSDB 3233', 'UNII-EA6LD1M70M', 'EINECS 222-628-6', 'EA6LD1M70M', 'Megestrol (INN)', '(8R,9S,10R,13S,14S,17R)-17-Acetyl-17-hydroxy-6,10,13-trimethyl-8,9,10,11,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'CHEBI:6722', '(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one', 'DTXSID001009330', 'MEGESTROL [INN]', 'Megestrolum (INN-Latin)', 'Megestrol [INN:BAN]', 'Megestrol (Acetate)', 'Chronopil (TN)', 'Compound 5071', 'MEGESTROL [HSDB]', 'MEGESTROL [VANDF]', 'MEGESTROL [WHO-DD]', 'SCHEMBL8942', '17-Hydroxy-6-methylpregna-3,6-diene-3,20-dione', 'GTPL9128', 'CHEMBL4071215', 'G03AC05', 'G03DB02', 'L02AB01', 'VXIMPSPISRVBPZ-NWUMPJBXSA-N', 'DTXCID001436159', 'HY-B1834', 's5738', 'AC-32473', 'MS-25250', 'CS-0013903', 'NS00014345', '4,6-Pregnadien-6-methyl-17-ol-3,20-dione', 'C07120', 'D08167', 'MEGESTROL ACETATE IMPURITY B [EP IMPURITY]', 'Q410513', 'Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-; 17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione; Megestrol; 6-Methyl-17-hydroxypregna-4,6-diene-3,20-dione', 'megestrol', 'Megestrol', '3562-63-8']	342.219495	4.004500000000003	positive	mcebio	pluskal_mce_1D3_C23_id
QBUIDYLGKMWNEA-UHFFFAOYSA-O	QBUIDYLGKMWNEA	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(O)c2c1	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(O)c2c1	PALMATRUBINE	['PALMATRUBINE', '16176-68-4', 'Palmaturbine', 'Palmatrubin', '2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol', 'Dibenzo[a,g]quinolizinium, 5,6-dihydro-9-hydroxy-2,3,10-trimethoxy-', '(3,10,11-trimethoxy-7,8-dihydro-6-azatetraphen-4-ylidene)oxidanium', 'CHEMBL3139798', 'SCHEMBL12904353', 'DTXSID301347303', 'HY-N2373', 'Berbinium, 7,8,13,13a-tetradehydro-9-hydroxy-2,3,10-trimethoxy-', 'AKOS030573556', 'AC-34036', 'CS-0022553', '2,3,10-Trimethoxy-5,6-dihydrodibenzo[a,g]quinolizinium-9-ol', 'FT-0776197', 'PALMATRUBINE', 'Palmaturbine', '16176-68-4']	338.138685	0.3690099999999999	missing	mcebio	pluskal_mce_1D3_C23_id
ZOCSXAVNDGMNBV-UHFFFAOYSA-N	ZOCSXAVNDGMNBV	N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F	N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F	fipronil	['fipronil', '120068-37-3', 'Termidor', 'Fipronil [ISO]', 'RM 1601', 'MB 46030', '(+/-)-Fipronil', 'HSDB 7051', '5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1h-pyrazole-3-carbonitrile', 'NSC-758960', 'UNII-QGH063955F', 'FRONTLINE', 'DTXSID4034609', 'CHEBI:83394', 'Fipronil (ema epar: veterinary)', 'QGH063955F', 'M & B 46030', '5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile', '5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile', 'RM-1601', 'MB-46030', 'CHEMBL101326', 'DTXCID2014609', 'EC 424-610-5', 'BROADLINE COMPONENT FIPRONIL', 'Fipronil (JAN)', '5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfinylpyrazole', 'FIPRONIL COMPONENT OF BROADLINE', 'NSC 758960', '(RS)-5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile', 'NCGC00094574-06', 'FIPRONIL [JAN]', 'C12H4Cl2F6N4OS', 'FIPRONIL (MART.)', 'FIPRONIL [MART.]', 'Fluocyanobenpyrazole', '1H-Pyrazole-3-carbonitrile, 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-', '5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethane)sulfinyl-1H-pyrazole-3-carbonitrile', '1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-', '5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazole-3-carbonitrile', 'CAS-120068-37-3', 'rac-fipronil', '5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(S)-trifluoromethylsulfinyl]pyrazole-3-carbonitrile', 'Fipronil 1000 microg/mL in Acetone', 'Fipronil 10 microg/mL in Acetonitrile', 'Fipronil 100 microg/mL in Acetonitrile', 'Fipronil [INN:BAN]', 'FIPRONIL [HSDB]', '5-Amino-1-', 'FIPRONIL [MI]', 'UPCMLD-DP011', 'Fluocyanobenpyrazole;Termidor', 'CBiol_001754', 'SCHEMBL15088', 'BSPBio_001315', 'BSPBio_002266', 'KBioGR_000035', 'KBioSS_000035', '5-amino-1-(2,6-dichloro-alpha,alpha,alpha-trifluoro-p-tolyl)-4-trifluoromethylsulfinylpyrazole-3-carbonitile', 'MLS004712079', 'SPECTRUM1505354', 'CHEBI:5063', 'UPCMLD-DP011:001', 'UPCMLD-DP011:002', 'BCBcMAP01_000152', 'KBio2_000035', 'KBio2_002603', 'KBio2_005171', 'KBio3_000069', 'KBio3_000070', 'Bio1_000040', 'Bio1_000529', 'Bio1_001018', 'Bio2_000035', 'Bio2_000515', 'HMS1361B17', 'HMS1791B17', 'HMS1922F08', 'HMS1989B17', 'HMS2093D09', 'HMS3402B17', 'Pharmakon1600-01505354', 'BCP14931', 'HY-B0822', 'Tox21_111300', 'Tox21_301114', 'AC-427', 'BDBM50106148', 'CM-102', 'MFCD00867812', 'NSC758960', 's5366', 'AKOS015960931', 'Fluocyanobenpyrazole, Taurus, Termidor', 'Tox21_111300_1', 'CCG-213975', 'KS-5066', 'IDI1_033785', 'NCGC00094574-01', 'NCGC00094574-02', 'NCGC00094574-03', 'NCGC00094574-05', 'NCGC00094574-07', 'NCGC00094574-08', 'NCGC00094574-09', 'NCGC00094574-10', 'NCGC00094574-11', 'NCGC00094574-12', 'NCGC00094574-13', 'NCGC00094574-15', 'NCGC00255014-01', 'SMR000777967', 'SY066868', 'SBI-0206839.P001', 'DB-041522', 'M&B 46030', 'CS-0012838', 'F0822', 'Fipronil, PESTANAL(R), analytical standard', 'NS00000349', 'D01042', 'AB00643326_02', 'EN300-6490177', 'A934386', 'Q415933', 'SR-05000002006', 'Q-201115', 'SR-05000002006-1', 'BRD-A50675702-001-03-0', 'BRD-A50675702-001-04-8', 'Fipronil, certified reference material, TraceCERT(R)', 'Z2417820389', '5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulfinylpyrazole', '5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulphinylpyrazole', '5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoro-methylphenyl)-4-trifluoromethylsulfinylpyrazole', '5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfinyl-pyrazole', '5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfinylpyrazol e', '5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulphinylpyrazole', '(+-)-5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carbonitrile', '(RS)-5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile', '5-amino-1 -(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfinyl-1 H-pyrazole-3-carbonitrile', '5-AMINO-1-(2,6-DICHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-P-TOLYL)-4-((TRIFLUOROMETHYL)SULFINYL)PYRAZOLE-3-CARBONITRILE', '5-amino-1-(2,6-dichloro-4-(trifluoromethyl) phenyl)-4-((trifluoromethyl) sulfinyl)-1H-pyrazol-3-carbonitrile', '5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(trifluoromethylsulfinyl)-1H-pyrazole-3-carbonitrile', '5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulphinyl pyrazole', '5-AMINO-1-(2,6-DICHLORO-alpha,alpha,alpha-TRIFLUORO-P-TOLYL)-4-((TRIFLUOROMETHYL)SULFINYL)PYRAZOLE-3-CARBONITRILE', '5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-cyano-4-(trifluoromethyl)sulfinylpyrazole', '5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)sulfinylpyrazole-3-carbonitrile', '5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl) -4-trifluoromethylsulphinylpyrazole', 'rac-5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carbonitrile', 'FT-0631097', 'Fipronil 10 microg/mL in Acetonitrile. Short expiry date due to chemical nature of component(s)', 'fipronil', 'Fipronil', '120068-37-3']	435.938706	3.49113	negative	mcebio	pluskal_mce_1D3_C23_id
VHRSUDSXCMQTMA-PJHHCJLFSA-N	VHRSUDSXCMQTMA	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12	methylprednisolone	['methylprednisolone', '83-43-2', 'Medrol', 'Medrone', 'Metilprednisolone', '6alpha-Methylprednisolone', 'Metilbetasone', 'Medrate', 'Urbason', 'Dopomedrol', 'Medesone', 'Mesopren', 'Metastab', 'Metrisone', 'Noretona', 'Promacortine', 'Urbasone', 'Besonia', 'Moderin', 'Solomet', 'Wyacort', 'Methylprednisolon', 'Sieropresol', 'Suprametil', 'Esametone', 'Firmacort', 'Medixon', 'Metrocort', 'Metysolon', 'Nirypan', 'Reactenol', 'Lemod', 'Artisone-wyeth', 'Medrol dosepak', 'Methyleneprednisolone', 'Medrol adt pak', 'Predni N Tablinen', 'Metilprednisolona', 'delta(1)-6alpha-Methylhydrocortisone', 'NSC-19987', '1-Dehydro-6alpha-methylhydrocortisone', 'Methylprednisolonum', 'Metilprednisolone [DCIT]', '6-alpha-Methylprednisolone', 'Summicort', 'Prednisolone, methyl-', 'Methylprednisolonum [INN-Latin]', 'Metilprednisolona [INN-Spanish]', 'Prednisolone, 6alpha-methyl-', 'CHEBI:6888', 'HSDB 3127', 'EINECS 201-476-4', '11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione', '6alpha-Methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione', 'UNII-X4W7ZR7023', 'BRN 2340300', '6-methyl-prednisolone', 'DTXSID7023300', 'delta(sup 1)-6-alpha-Methylhydrocortisone', 'X4W7ZR7023', 'U 7532', 'J3.872E', 'Methylprednisolone, 6-alpha', '11beta,17alpha,21-Trihydroxy-6alpha-methyl-1,4-pregnadiene-3,20-dione', 'Methylprednisolone (Standard)', '(6alpha,11beta)-11,17,21-Trihydroxy-6-methylpregna-1,4-diene-3,20-dione', 'MLS000028541', 'MLS001148159', 'DTXCID903300', '(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', '(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one', 'EC 201-476-4', '4-08-00-03498 (Beilstein Handbook Reference)', 'NSC19987', 'MEPRDL', 'Medlone 21', 'Methylprednisolone [USP:INN:BAN:JAN]', 'Metipred', 'SMR000058330', 'Summicort;', '6alpha-methyl prednisolone', '6alpha-Methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'NEO-MEDROL COMPONENT METHYLPREDNISOLONE', 'Prednol- L', 'METHYLPREDNISOLONE COMPONENT OF NEO-MEDROL', '6alpha-Methylprednisolone base', 'Methylprednisolonum (INN-Latin)', 'Metilprednisolona (INN-Spanish)', 'Depo-Medrol (acetate)', 'METHYLPREDNISOLONE (MART.)', 'METHYLPREDNISOLONE [MART.]', 'METHYLPREDNISOLONE (USP-RS)', 'METHYLPREDNISOLONE [USP-RS]', 'CAS-83-43-2', 'Methylprednisolone (USP:INN:BAN:JAN)', 'METHYLPREDNISOLONE (EP MONOGRAPH)', 'METHYLPREDNISOLONE [EP MONOGRAPH]', 'METHYLPREDNISOLONE (USP MONOGRAPH)', 'METHYLPREDNISOLONE [USP MONOGRAPH]', '6 Methylprednisolone', 'MLS002638721', 'Prednisolone, 6.alpha.-methyl-', 'Solpredone', 'Duralone', 'Meprolone', 'Prednilen', 'Radilem', 'DepMedalone', 'Methylprednisole', 'Medrol Tablets', 'Veriderm Medrol', 'Caberdelta M', 'Depo Moderin', 'Depo-Nisolone', 'Methylpred DP', 'Mega-Star', 'Prednol-L', 'Predni-M-Tablinen', '.DELTA.1-6.alpha.-Methylhydrocortisone', 'NCGC00016330-01', 'Prestwick_622', 'Medrol (TN)', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6alpha,11beta)-', 'Metilbetasone Solubile', '6-|A-Methylprednisolone', 'Methylprednisolene Tablets', 'Opera_ID_1576', 'Prestwick0_000279', 'Prestwick1_000279', 'Prestwick2_000279', 'Prestwick3_000279', '11-beta,17,21-Trihydroxy-6-alpha-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-6alpha-methyl-', 'CHEMBL650', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6a,11b)-', '6.alpha.-Methylprednisolone', 'SCHEMBL5084', 'BSPBio_000158', 'MLS002207191', 'SPBio_002377', 'METHYLPREDNISOLONE [MI]', 'BPBio1_000174', 'GTPL7088', 'METHYLPREDNISOLONE [INN]', 'METHYLPREDNISOLONE [JAN]', 'HY-B0260R', 'METHYLPREDNISOLONE [HSDB]', 'METHYLPREDNISOLONE [VANDF]', 'VHRSUDSXCMQTMA-PJHHCJLFSA-N', 'HMS1568H20', 'HMS2090B13', 'HMS2095H20', 'HMS2230D16', 'HMS3259J04', 'HMS3712H20', '6alpha-Methylprednisolone, >=98%', 'METHYLPREDNISOLONE [WHO-DD]', 'HY-B0260', 'Tox21_110376', 'Tox21_302018', 'BDBM50103616', 'LMST02030178', 'Methylprednisolone (JP17/USP/INN)', 'MFCD00010591', 's1733', 'AKOS015969744', 'Pregna-1,4-diene-3,20-dione, 6-alpha-methyl-11-beta-17,21-trihydroxy-', 'Tox21_110376_1', 'CCG-220279', 'DB00959', 'KS-1273', 'METHYLPREDNISOLONE [GREEN BOOK]', 'NC00691', 'METHYLPREDNISOLONE [ORANGE BOOK]', 'NCGC00022735-03', 'NCGC00022735-06', 'NCGC00255269-01', 'NCI60_001657', 'CS-0694768', 'M1665', 'NS00000345', 'C16437', 'D00407', 'EN300-7414014', 'A855290', 'Q417222', 'SR-01000003089', 'Q-201395', 'SR-01000003089-2', 'BRD-K35240538-001-03-1', 'BRD-K35240538-001-11-4', 'BRD-K35240538-001-26-2', '6-alpha-Methylprednisolone 100 microg/mL in Acetonitrile', 'METHYLPREDNISOLONE ACETATE IMPURITY B [EP IMPURITY]', '6alpha-Methylprednisolone, VETRANAL(TM), analytical standard', '1,4-pregnadien-6alpha-methyl-11beta, 17, 21-triol-3, 20-dione', '11?,17?,21-Trihydroxy-6?-methyl-1,4-pregnadiene-3,20-dione', '11beta,17,21-trihydroxy-6alpha-methyl-1,4-pregnadiene-3,20-dione', 'Methylprednisolone, British Pharmacopoeia (BP) Reference Standard', 'Methylprednisolone, European Pharmacopoeia (EP) Reference Standard', 'Pregna-1,20-dione, 11.beta.,17,21-trihydroxy-6.alpha.-methyl-', 'Pregna-1,20-dione, 6.alpha.-methyl-11.beta.-17,21-trihydroxy-', '(6?,11?)-11,17,21-Trihydroxy-6-methylpregna-1,4-diene-3,20-dione', '(6a,11b)-11,17,21-Trihydroxy-6-methylpregna-1,4-diene-3,20-dione', '11beta,17alpha,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione', 'METHYLPREDNISOLONE HYDROGEN SUCCINATE IMPURITY A [EP IMPURITY]', 'Methylprednisolone, United States Pharmacopeia (USP) Reference Standard', 'Methylprednisolone for system suitability A, EuropePharmacopoeia (EP) Reference Standard', 'Methylprednisolone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Methylprednisolone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pregna-1,20-dione, 11,17,21-trihydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6I+/-,11I(2))-', '(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', 'methylprednisolone', 'Methylprednisolone', '83-43-2']	374.209324	1.8036	both	mcebio	pluskal_mce_1D3_C24_id
HNEGQIOMVPPMNR-IHWYPQMZSA-N	HNEGQIOMVPPMNR	CC(=CC(=O)O)C(=O)O	C/C(=C/C(=O)O)C(=O)O	Citraconic acid	['Citraconic acid', '498-23-7', '2-methylmaleic acid', 'METHYLMALEIC ACID', 'Citraconate', '2-Methyl-2-butenedioic acid', 'cis-Methylbutenedioic acid', '(Z)-2-Methyl-2-butenedioic acid', 'Maleic acid, methyl-', '(2Z)-2-methylbut-2-enedioic acid', 'Citraconsaeure', '2-Methylmaleate', 'Methyl-maleinsaeure', 'Kyselina citrakonova', 'Kyselina citrakonova [Czech]', '2-Butenedioic acid, 2-methyl-, (Z)-', '(Z)-2-methylbut-2-enedioic acid', 'BRN 1722679', '2-butenedioic acid, 2-methyl-, (2Z)-', 'alpha-methylmaleic acid', '(2Z)-2-Methyl-2-butenedioic acid', 'EINECS 231-014-7', '0RQ6CXO9KD', 'cis-2-methylbutenedioic acid', '2-methyl-2Z-butenedioic acid', '(~{z})-2-Methylbut-2-Enedioic Acid', '(E)-Methylbutendiasure', '7407-59-2', 'EINECS 207-858-7', 'UNII-0RQ6CXO9KD', 'NSC 32949', 'citraconicacid', 'citraconsaure', 'Methylmaleate', 'NSC-32949', '2-methyl maleic acid', 'Citraconic acid, 98%', 'Maleic acid, 2-methyl-', 'bmse000199', 'SCHEMBL5893', 'CITRACONIC ACID [MI]', '4-02-00-02230 (Beilstein Handbook Reference)', '(Z)-2-Methyl-2-butenedioate', 'CHEBI:17626', 'DTXSID601019903', 'LMFA01170099', 'MFCD00078086', 's3159', 'AKOS005111074', '(2Z)-2-Methyl-2-butenedioic acid #', 'DB04734', 'HY-113298', 'CS-0059543', 'NS00069394', 'C02226', 'D95321', '2-Butenedioic acid, 2-methyl-, (Z)- (9CI)', 'Q5122804', 'W-106003', '545A0AB4-F752-4DF8-BDB4-845BF57ADC8D', 'InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2', '28259-97-4', 'CIZ', 'Citraconic acid', 'Citraconic acid', '498-23-7']	130.026609	0.1018999999999998	negative	mcebio	pluskal_mce_1D3_C24_id
UCTRAOBQFUDCSR-SECBINFHSA-N	UCTRAOBQFUDCSR	NC(=O)OCC(N)Cc1ccccc1	NC(=O)OC[C@H](N)Cc1ccccc1	Solriamfetol	['Solriamfetol', '178429-62-4', 'JZP-110', 'Sunosi', '(2R)-2-amino-3-phenylpropyl carbamate', 'Adx-N05 free base', 'Solriamfetol [USAN]', '939U7C91AI', '(R)-2-amino-3-phenylpropyl carbamate', 'ADX-N05', 'YKP-10A', 'UNII-939U7C91AI', 'ADX-N-05', 'SKL-N-05', '(R)-2-amino-3-phenylpropylcarbamate', 'ADXN05', 'Benzenepropanol, beta-amino-, 1-carbamate, (betaR)-', 'JZP110', 'R-228060', '178429-62-4 (free base)', 'Benzenepropanol, beta-amino-, carbamate (ester), (R)-', 'Solriamfetol (USAN)', '[(2R)-2-amino-3-phenylpropyl] carbamate', 'solriamfetolum', 'SOLRIAMFETOL [MI]', 'SOLRIAMFETOL [INN]', 'SOLRIAMFETOL [WHO-DD]', 'O-Carbamoyl-(D)-phenylalaninol', 'SCHEMBL2739637', 'CHEMBL4297620', 'GTPL10342', 'N06BA14', 'UCTRAOBQFUDCSR-SECBINFHSA-N', 'DTXSID401027926', 'SOLRIAMFETOL [ORANGE BOOK]', 'AKOS037651960', 'DB14754', 'HY-109043', 'CS-0031486', 'D11315', 'EN300-25108947', 'Benzenepropanol, beta-amino-, carbamate (ester), (betaR)-', 'Solriamfetol hydrochloride', 'BENZENEPROPANOL, .BETA.-AMINO-, 1-CARBAMATE, (.BETA.R)-', 'BENZENEPROPANOL, .BETA.-AMINO-, CARBAMATE (ESTER), (R)-', '178429-65-7', 'Solriamfetol (hydrochloride)', 'JZP-110 hydrochloride', 'K7RO88SP7A', 'Solriamfetol hydrochloride [USAN]', 'Solriamfetol hydrochloride (USAN)', '561069-23-6', 'Sunosi (TN)', 'UNII-K7RO88SP7A', 'YKP 10A', 'ADX-N05 HYDROCHLORIDE', 'YKP-10A HYDROCHLORIDE', 'SCHEMBL8430382', 'ADX-N-05 HYDROCHLORIDE', 'SKL-N-05 HYDROCHLORIDE', 'CHEMBL4297212', 'DTXSID101027927', 'R-228060 HYDROCHLORIDE', 'HY-109043A', 'SOLRIAMFETOL HYDROCHLORIDE [MI]', 'SOLRIAMFETOL HYDROCHLORIDE [WHO-DD]', 'CS-0112102', 'O-Carbamoyl-(D)-phenylalaninol hydrochloride', 'D11328', 'SOLRIAMFETOL HYDROCHLORIDE [ORANGE BOOK]', '(d)-O-carbamoylphenylalaninol hydrochloride salt', 'R228060', 'R 228060', 'R228060;JZP-110;ADX-N05;SKL-N05;YKP-10', '(2R)-2-AMINO-3-PHENYLPROPYL CARBAMATE, MONOHYDROCHLORIDE', '(betaR)-beta-amino-Benzenepropanol 1-carbamate hydrochloride (1:1)', '(R)-(+)-2-AMINO-1-CARBAMOYLOXY-3-PHENYLPROPANE HYDROCHLORIDE', 'BENZENEPROPANOL, .BETA.-AMINO-, 1-CARBAMATE, HYDROCHLORIDE (1:1), (.BETA.R)-', 'JZP-110 (hydrochloride); ADX-N05 (hydrochloride); R228060 (hydrochloride)', 'Solriamfetol', 'Solriamfetol (hydrochloride)', '178429-65-7']	194.105528	0.59699	positive	mcebio	pluskal_mce_1D3_C24_id
AKNNEGZIBPJZJG-MSOLQXFVSA-N	AKNNEGZIBPJZJG	COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O	COc1c(OC)c2c(cc1)[C@@H]([C@H]1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O	noscapine	['noscapine', '128-62-1', 'NARCOTINE', 'Tusscapine', 'Methoxyhydrastine', 'Terbenol', 'Capval', 'Coscopin', 'Narcompren', 'Narcosine', 'Vadebex', '(-)-Narcotine', 'Longatin', 'Narcotin', 'Narkotin', 'Noscapalin', 'Noscapin', 'Opianine', 'Opianin', 'Narcotussin', 'Nectadon', 'Nicolane', 'Nipaxon', 'Lyobex', 'Opian', 'alpha-Narcotine', 'O-Methylnarcotoline', 'Coscotabs', 'Noscapinum', 'Key-tusscapine', 'Longactin', 'Noscapal', 'Noscapina', 'Hederix (free base)', '(-)-alpha-narcotine', 'L-alpha-Narcotine', 'Gnoscopine', 'Narcotinum', 'Noscopine', '(-)-.alpha.-Narcotine', 'NSC 5366', 'NSC-5366', '.alpha.-Narcotine', 'dl-Narcotine', '(+/-)-Noscapine', 'L-.alpha.-Narcotine', '(S,R)-Noscapine', 'A4C6WE7BZN', '8V32U4AOQU', 'alpha-Gnoscopine', '(S)-6,7-dimethoxy-3-((R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one', 'DTXSID4023385', 'CHEBI:73237', 'NSC5366', '(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one', '(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one', '(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one', '1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-((5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (3S)-rel-', '1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)-isoquinolin-5-yl), (S-(R*,S*))-', '1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (R*,S*)-', 'DTXCID303385', '6035-40-1', 'Narcotine alkaloid', 'Noskapin', '.alpha.-Gnoscopine', 'Noscapine dl-form', 'L-alpha-Noscapine', '8-Methoxyhydrastin', 'Coscopin (VAN)', 'SMR000059119', '(+-)-Noscapine', '(-)-.alpha.-Norcotine', '(-)-alpha-Norcotine', '(+-)-alpha-Narcotine', '1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (S-(R*,S*))-', '1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]-', 'Noscapinum [INN-Latin]', 'Noscapina [INN-Spanish]', 'UNII-A4C6WE7BZN', 'UNII-8V32U4AOQU', 'CCRIS 9304', 'NSC-96350', 'HSDB 3372', 'Noscapine [USP:INN:BAN:JAN]', '.beta.-Narcotine', 'Noscapine (TN)', '(-)-noscapine', 'NCGC00016388-01', '[S-(R*,S*)]-6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-Isobenzofuranone', '08N', 'CAS-128-62-1', 'Prestwick_959', '(-)-a-Narcotine', 'EINECS 204-899-2', 'NSC 96350', 'Noscapine (narcotine)', '1-.alpha.-Narcotine', 'BRN 0099933', 'Tocris-1697', 'Narcotine, (+-)-', 'NOSCAPINE [INN]', 'NOSCAPINE [JAN]', 'NOSCAPINE [MI]', 'NOSCAPINE [HSDB]', 'Prestwick0_000563', 'Prestwick1_000563', 'Prestwick2_000563', 'Prestwick3_000563', 'NARCOTINUM [HPUS]', 'CBMicro_048259', 'NOSCAPINE [MART.]', 'NOSCAPINE [USP-RS]', 'NOSCAPINE [WHO-DD]', 'NOSCAPINE [WHO-IP]', 'SCHEMBL4559', '(S,R)-Noscapine, 97%', 'Lopac0_000840', 'BSPBio_000346', '4-27-00-06838 (Beilstein Handbook Reference)', 'MLS000069475', 'MLS001060855', 'SPBio_002565', 'Noscapine (JP15/USP/INN)', 'Noscapine (JP17/USP/INN)', 'BPBio1_000382', 'CHEMBL364713', 'NOSCAPINE DL-FORM [MI]', 'NOSCAPINE [EP MONOGRAPH]', 'NOSCAPINE, (+/-)-', 'GTPL10212', 'NOSCAPINE [USP MONOGRAPH]', 'NOSCAPINUM [WHO-IP LATIN]', 'DTXSID901032089', 'HMS1569B08', 'HMS2096B08', 'HMS2269P05', '1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-((5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (3S)-', '6,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one, (S-(R*,S*))- #', 'Phthalide, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-', '(+/-)-.ALPHA.-NARCOTINE', 'Tox21_110413', 'BBL012344', 'BDBM50424716', 'MFCD00069316', 'NSC121869', 'STK054401', 'Noscapine 1.0 mg/ml in Acetonitrile', 'AKOS000278036', 'Tox21_110413_1', 'CCG-204096', 'CS-5115', 'DB06174', 'NSC-121869', 'SDCCGSBI-0048054.P004', '(-)-3-(2-Methyl-6,7-methylendioxy-8-methoxy-1-isochinolyl)-6,7-dimethoxyphthalid', 'NCGC00023230-02', 'NCGC00023230-04', 'NCGC00023230-05', 'NCGC00023230-07', 'NCGC00023230-08', 'NCGC00023230-10', 'NCGC00023230-14', 'NCGC00023230-28', '(3S)-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone', '5-(6,7-Dimethoxyphthalidyl)-5,6,7,8-tetrahydro-4-methoxy-8-methyl-1,3-dioxolo(4,5-g)isoquinoline', 'AC-20272', 'AC-33191', 'HY-13716', 'L-alpha-2-Methyl-8-methoxy-6,7-methylenedioxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinaline', 'NCI60_004322', 'VS-03291', 'BIM-0048054.P001', 'NS00117949', 'C09592', 'D01036', 'EN300-24402818', 'SR-01000075529-6', 'W-201012', 'BRD-K89237706-001-03-8', 'Q60998699', 'Noscapine, European Pharmacopoeia (EP) Reference Standard', 'Noscapine, United States Pharmacopeia (USP) Reference Standard', 'WLN: T C566 DO FO KN EH & & TJ HO1 K1 J-DT56 BVO DHJ HO1 IO1', '(3S)-3-[(5R)-6-methyl-4-(methyloxy)-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-bis(methyloxy)-2-benzofuran-1(3H)-one', '(3S)-6,7-Dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one', '(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one', '1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (R*,S*)-(+-)-', '1(3H)-Isobenzofuranone,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]-', 'Phthalide,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-', 'noscapine', 'Noscapine', '128-62-1']	413.147452	0.3509100000000007	positive	mcebio	pluskal_mce_1D3_C24_id
BRZGXSNAXRPPFI-UHFFFAOYSA-N	BRZGXSNAXRPPFI	CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	PROTAC RIPK degrader-6	['PROTAC RIPK degrader-6', '2089205-64-9', 'CHEMBL4878289', 'SCHEMBL18640013', 'AKOS040755145', 'MS-31656', 'HY-111870', 'CS-0093291', 'G17430', 'EN300-33254097', '14-({4-[(1,3-benzothiazol-5-yl)amino]-6-(2-methylpropane-2-sulfonyl)quinolin-7-yl}oxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]-3,6,9,12-tetraoxatetradecanamide', '2-[2-[2-[2-[2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide', 'PROTAC RIPK degrader-6', 'PROTAC RIPK degrader-6', '2089205-64-9']	888.282248	2.326690000000002	both	mcebio	pluskal_mce_1D3_C24_id
CYDRXTMLKJDRQH-UHFFFAOYSA-N	CYDRXTMLKJDRQH	CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	Benzododecinium	['Benzododecinium', 'Ajatin', 'Benzyldodecyldimethylammonium', '10328-35-5', 'benzyl-dodecyl-dimethylazanium', 'Benzododecinium ion', 'Dimethyllaurylbenzylammonium', 'Lauryldimethylbenzylammonium', 'Benzododecinium cation', 'Benzyldimethyldodecylammonium ion', 'UNII-N0BN0O8CSL', 'N0BN0O8CSL', 'n-benzyl-n,n-dimethyldodecan-1-aminium', 'N-Benzyl-N-dodecyl-N,N-dimethylammonium', 'Ammonium, benzyldodecyldimethyl-', 'N-Dodecyl-N,N-dimethylbenzenemethanaminium', 'Benzenemethanaminium, N-dodecyl-N,N-dimethyl-', 'ADB-12', '1340-95-0', 'CHEBI:135611', 'NCGC00164245-02', 'dimethyldodecylbenzylammonium', '5459-84-7', 'dodecyldimethyl(benzyl)aminium', 'Benzalkonium chloride (C12)', 'SCHEMBL153696', 'BENZODODECINIUM [WHO-DD]', 'CHEMBL1907001', 'dimethyl(benzyl)(dodecyl)aminium', 'BENZALKONIUM CHLORIDE C12', 'DTXSID60872947', 'NSC9658', 'NSC9660', 'BenzyldodecyldimethylammoniumBromide', 'NSC-9658', 'NSC-9660', 'BENZYL(DODECYL)DIMETHYLAZANIUM', 'STL301825', 'AKOS022105931', 'DB13282', 'N,N-dimethyl-N-benzyl-1-dodecanaminium', 'N,N-dimethyl-N-benzyldodecan-1-aminium', 'N-Benzyl-N,N-dimethyl-1-dodecanaminium', 'NS00001938', 'SR-01000944376', 'SR-01000944376-1', 'Q27284345', '147228-80-6', 'Benzyldodecyldimethylammonium (chloride dihydrate)', 'Benzyldodecyldimethylammonium Chloride Dihydrate', 'Benzyldimethyldodecylammonium chloride dihydrate', 'benzyl-dodecyl-dimethylazanium;chloride;dihydrate', 'N-benzyl-N,N-dimethyldodecan-1-aminium chloride dihydrate', 'XFA22880', 'AS-84155', 'HY-128384', 'CS-0099464', 'Benzododecinium', 'Benzyldodecyldimethylammonium (chloride dihydrate)', '147228-80-6']	304.299877	6.129190000000007	positive	mcebio	pluskal_mce_1D3_C24_id
PWAOOJDMFUQOKB-WCZZMFLVSA-N	PWAOOJDMFUQOKB	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C	Ginsenoside Re	['Ginsenoside Re', '52286-59-6', 'Ginsenoside B2', 'Panaxoside RE', 'ginsenoside-Re', 'Sanchinoside Re', 'Chikusetsusaponin IVc', 'UNII-46F3R0BL3I', 'NSC 308877', 'NSC-308877', '46F3R0BL3I', 'CHEBI:77148', '(20S)-ginsenoside Re', 'EINECS 257-814-6', 'CHEMBL510095', '51542-56-4', 'MFCD00133369', 'b-D-Glucopyranoside,(3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-a-L-mannopyranosyl)-', '2-O-(6-Deoxy-alpha-L-mannopyranosyl)-(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl-beta-D-glucopyranoside', '(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', '(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside', 'Ginsenoside B2; Panaxoside Re; Sanchinoside Re', 'GINSENOSIDE RE [INCI]', 'SCHEMBL669738', 'DTXSID801317298', 'EX-A6794', 'HY-N0044', 'BDBM50378779', 's3811', 'AKOS025310861', 'CCG-270589', 'CS-3838', 'DB14815', 'NCGC00483098-01', '1ST40093', 'AC-33946', 'beta-D-Glucopyranoside, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-', 'G0551', 'C08944', 'A829010', 'Q27105064', 'GINSENOSIDE RE (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG)', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-20-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,12-DIHYDROXYDAMMAR-24-EN-6-YL 2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-', 'GINSENOSIDE RE (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]', 'Ginsenoside Re', 'Ginsenoside Re', '52286-59-6']	946.550116	-0.0283999999999935	negative	mcebio	pluskal_mce_1D3_C24_id
REPRLCRXMJXHAW-UHFFFAOYSA-O	REPRLCRXMJXHAW	C[n+]1ccc(C=Cc2c[nH]c3ccccc23)cc1	C[n+]1ccc(C=Cc2c[nH]c3ccccc23)cc1	GNF-Pf-5485	['GNF-Pf-5485', 'SCHEMBL13914185', 'EU-0010565', '36098-33-6', 'F16', '4-[(E)-2-(1H-INDOL-3-YL)-VINYL]-1-METHYL-PYRIDINIUM; IODIDE', '26608-75-3', '3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole;iodide', '(E)-4-(3-indolylvinyl)-N-methylpyridinium iodide', '4-[(E)-2-(Indol-3-yl)ethenyl]-N-methylpyridinium iodide', 'SMR000178707', 'MLS000557147', 'CHEMBL1485211', 'SCHEMBL17270524', 'HMS2542C03', 'HMS3648A09', 'NSC158021', 'AKOS027469358', 'CS-5707', 'NSC-158021', 'MS-25743', 'HY-100395', 'F85403', 'SR-01000485413-3', '(e)-4-(1h-indol-3-ylvinyl)-N-methylpyridinium iodide', 'GNF-Pf-5485', 'F16', '36098-33-6']	235.122975	2.6249600000000006	positive	mcebio	pluskal_mce_1D3_C24_id
QBPFLULOKWLNNW-UHFFFAOYSA-N	QBPFLULOKWLNNW	O=C1c2c(C(=O)c3c1cccc3O)c(O)ccc2	O=C1c2c(C(=O)c3c1cccc3O)c(O)ccc2	danthron	['danthron', '1,8-Dihydroxyanthraquinone', '117-10-2', 'Chrysazin', 'Dantron', 'Antrapurol', 'Dorbane', 'Istizin', 'Laxanthreen', 'Diaquone', 'Laxanorm', 'Altan', '1,8-Dihydroxyanthracene-9,10-dione', 'Laxipurin', 'Zwitsalax', 'Danivac', 'Dionone', 'Duolax', 'Laxipur', '9,10-Anthracenedione, 1,8-dihydroxy-', 'danthrone', 'Prugol', 'Roydan', '1,8-Dihydroxy-9,10-anthraquinone', '1,8-Dihydroxyanthrachinon', 'Usaf nd-59', 'Dioxyanthrachinonum', 'Chrysazine', 'Dantrone', 'Dorbanex', '1,8-Dihydroxyanthra-9,10-quinone', '1,8-Dihydroxy-9,10-anthracenedione', 'Criasazin', 'Dantrona', 'Dantronum', 'LTAN', 'Anthraquinone, 1,8-dihydroxy-', '1,8-Dihydroanthraquinone', '1,8-dihydroxy-anthraquinone', 'NSC 38626', 'Dantron [INN]', 'NSC 646568', '1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione', 'Pilules Vinchy N.F.', 'NSC7210', 'MFCD00001211', 'NSC-38626', 'Z4XE6IBF3V', 'NSC-646568', 'CHEMBL53418', 'CHEBI:3682', 'DTXSID9020328', 'Pastomin', 'Bancon', 'Istan', 'component of Doxan', 'Neokutin S', 'component of Modane', 'Scatron D', 'Dantron (INN)', 'component of Doxidan', 'NSC646568', 'component of Dorbantyl', 'NCGC00091367-01', 'NCGC00091367-05', '9, 1,8-dihydroxy-', 'Anthraquinone,8-dihydroxy-', 'Dantrone [INN-French]', 'Dantronum [INN-Latin]', 'Dantrona [INN-Spanish]', 'DTXCID10328', '1,4,5,8-Tetroxyantraquinone', 'WLN: L C666 BV IVJ DQ NQ', '1,8-Dihydroxyanthrachinon [Czech]', 'Danthron [USP]', 'CAS-117-10-2', 'CCRIS 3529', 'EINECS 204-173-5', 'UNII-Z4XE6IBF3V', 'Istizine', 'Laxapur', 'AI3-38117', 'HSDB 7764', '3nsq', 'Danthron, BAN', 'Dantron, INN', 'Dorbanex (Salt/Mix)', 'Dorbantyl (Salt/Mix)', 'Spectrum_001750', 'dihyanthraquin_P41_LT', 'DANTHRON [HSDB]', 'DANTRON [IARC]', 'DANTHRON [MI]', 'DANTHRON [VANDF]', 'DANTRON [MART.]', 'Spectrum2_000603', 'Spectrum3_000650', 'Spectrum4_001682', 'Spectrum5_000324', 'dihyanthraquin_P21/n_LT', 'DANTRON [WHO-DD]', 'NCIMech_000114', '1,8-Dihydroxyanthracene-9,10-dione (Danthron)', 'dihyanthraquin_P41212_RT', 'SCHEMBL83688', 'BSPBio_002259', 'KBioGR_001944', 'KBioSS_002230', 'SPECTRUM211468', 'MLS000069608', 'Pilules Vinchy N.F. (TN)', 'DivK1c_000284', 'SPBio_000506', 'MEGxp0_001693', 'ACon1_000135', 'BDBM11316', 'HMS500O06', 'KBio1_000284', 'KBio2_002230', 'KBio2_004798', 'KBio2_007366', 'KBio3_001479', '1,8-Dihydroxyanthraquinone ,(S)', 'NINDS_000284', '1,8-Dihydroxyanthraquinone, 96%', 'HMS2091A09', 'HMS3715F08', 'Pharmakon1600-00211468', '8,9-dihydroxy-1,10-anthraquinone', 'BCP31079', 'HY-B0923', 'NSC-7210', 'NSC38626', 'Tox21_111122', 'Tox21_200986', 'CCG-35470', 'NSC755828', 's4561', 'AKOS001583216', 'Tox21_111122_1', '1,8-Dihydroxyanthra-9,10-quinone #', 'AM10629', 'CS-4392', 'DB04816', 'HS-1003', 'NSC-755828', 'IDI1_000284', 'NCGC00091367-02', 'NCGC00091367-03', 'NCGC00091367-04', 'NCGC00091367-06', 'NCGC00091367-07', 'NCGC00258539-01', '1,8-bis(oxidanyl)anthracene-9,10-dione', 'NCI60_041443', 'SMR000059018', 'SY011288', 'DITHRANOL IMPURITY B [EP IMPURITY]', 'SBI-0051330.P003', '1,8-Dihydroxy-9,10-anthracenedione, 9CI', 'D0563', 'EU-0099935', 'NS00015698', 'D07107', 'F17670', 'AB00051961_09', 'Danthron (1,8-Dihydroxyanthracene-9,10-dione)', 'EN300-1693514', 'A803710', 'SR-01000721864', 'Q5221244', 'SR-01000721864-2', 'W-108572', 'BRD-K10065684-001-02-5', 'BRD-K10065684-001-03-3', 'BRD-K10065684-001-06-6', '1,8-Dihydroxyanthraquinone, Vetec(TM) reagent grade, 96%', 'Dantron; Chrysazin;1,8-Dihydroxyanthraquinone;1,4,5,8-tetroxyantraquinone', 'CHZ', 'InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16', '1,8 Dihydroxy Anthraquinone', '1,8-Dihydroxyanthraquinone-[d6]', 'BBL013161', 'STK238373', 'FT-0624445', 'Dantron; Chrysazin; 1,8-Dihydroxyanthraquinone', 'danthron', 'Danthron', '117-10-2']	240.042259	0.7295399999999999	missing	mcebio	pluskal_mce_1D3_C24_id
ZCGNOVWYSGBHAU-UHFFFAOYSA-N	ZCGNOVWYSGBHAU	NC(=O)c1nc(F)c[nH]c1=O	NC(=O)c1nc(F)c[nH]c1=O	Favipiravir	['Favipiravir', '259793-96-9', '6-FLUORO-3-HYDROXYPYRAZINE-2-CARBOXAMIDE', '6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide', 'T-705', 'avigan', '5-fluoro-2-oxo-1H-pyrazine-3-carboxamide', 'Favipiravir (T-705)', '6-fluoro-3-hydroxy-2-pyrazinecarboxamide', 'T 705', 'Fapilavir', 'Favilavir', 'T-705 cpd', 'UNII-EW5GL2X7E0', 'EW5GL2X7E0', 'Pyrazinecarboxamide, 6-fluoro-3,4-dihydro-3-oxo-', 'T705', '2-Pyrazinecarboxamide, 6-fluoro-3,4-dihydro-3-oxo-', '6-fluoro-3-hydroxy-pyrazine-2-carboxamide', 'Favipiravir; T-705', 'CHEBI:134722', 'MFCD12032148', '2-Pyrazinecarboxamide, 6-fluoro-3-hydroxy-', 'Favipiravir [INN]', 'favipira', 'favipiravirum', 'Avipiravir', 'Areplivir', 'Avifavir', 'Favipiravir [USAN:INN:JAN]', 'Avigan (TN)', 'Favipiravir/T-705', 'FAVIPIRAVIR [MI]', 'FAVIPIRAVIR [JAN]', 'FAVIPIRAVIR [USAN]', 'FAVIPIRAVIR [WHO-DD]', '6-Fluoro-3,4-dihydro-3-oxo-2-pyrazinecarboxamide', 'SCHEMBL587913', 'Favipiravir (JAN/USAN/INN)', 'CHEMBL221722', 'SCHEMBL15157866', 'GTPL11139', 'DTXSID60948878', 'J05AX27', 'ZCGNOVWYSGBHAU-UHFFFAOYSA-N', 'BCPP000056', 'BCP02422', 'EX-A2285', 's7975', 'AKOS005166863', 'AKOS015995178', 'CCG-266269', 'CS-0612', 'DB12466', 'PB25591', 'PB42412', 'NCGC00373041-03', 'NCGC00373041-06', 'AC-28900', 'HY-14768', 'MS-20791', 'SY110833', '6-fluoro-3-hydroxypyrazine-2-carbo xamide', 'AM20080851', 'FT-0686297', 'FT-0701282', 'NS00071016', 'A25520', 'D09537', 'EN300-1601539', 'A902150', 'J-518718', 'T 705,CAS;259793-96-9', 'Q16934561', 'Z1255381648', '6-Fluoro-3,4-dihydro-3-oxo-2-pyrazinecarboxamide; 6-Fluoro-3,4-dihydro-3-oxo-pyrazinecarboxamide; 6-Fluoro-3-hydroxy-2-pyrazinecarboxamide; Favipiravir; T 705; T 705 (Pharmaceutical)', 'BBL104098', 'STL557913', 'DA-19682', '6-fluoro-3,4-dihydro-3-oxo-Pyrazinecarboxamide', 'Favipiravir', 'Favipiravir', '259793-96-9']	157.028755	-0.1469199999999996	missing	mcebio	pluskal_mce_1D3_C24_id
XIICJKXKEDCZEE-UHFFFAOYSA-N	XIICJKXKEDCZEE	CC(C)(C)OC(=O)CN1CCN(CC(=O)ON2C(=O)CCC2=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1	CC(C)(C)OC(=O)CN1CCN(CC(=O)ON2C(=O)CCC2=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1	819869-77-7	"['819869-77-7', ""Tri-tert-butyl 2,2',2''-(10-(2-((2,5-dioxopyrrolidin-1-yl)oxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate"", 'DOTA-tris(tBu)ester NHS ester', 'DOTA-mono-NHS-tris(t-Bu ester)(B-270)', 'MFCD26131244', 'tert-butyl 2-[7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate', '[4,7-Bis-tert-butoxycarbonylmethyl-10-(2,5-dioxopyrrolidin-1-yloxycarbonylmethyl)-1,4,7,10-tetraazacyclododec-1-yl]-acetic acid tert-butyl ester', 'DOTA-tris(t-Bu)ester-NHS', 'SCHEMBL3700587', 'AKOS030528324', 'AT26059', 'BS-51465', 'SY285850', 'DOTA tris(tBu)ester NHS ester, HPF6 salt', 'HY-131326', 'CS-0133217', 'A1-08303', '[4,7-Bis-tert-butoxycarbonylmethyl-10-(2,5-dioxo-pyrrolidin-1-yloxycarbonylmethyl)-1,4,7,10-tetraaza-cyclododec-1-yl]-acetic acid tert-butyl ester', 'tert-butyl 2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-10-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-1,4,7,10-tetraazacyclododecan-1-yl}acetate', 'Tri-tert-butyl 2,2 inverted exclamation mark ,2 inverted exclamation mark  inverted exclamation mark -[10-[2-[(2,5-Dioxopyrrolidin-1-yl)oxy]-2-oxoethyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate', ""Tri-tert-butyl2,2',2''-(10-(2-((2,5-dioxopyrrolidin-1-yl)oxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate"", '819869-77-7', 'DOTA-tris(tBu)ester NHS ester', '819869-77-7']"	669.394893	0.840300000000008	missing	mcebio	pluskal_mce_1D3_D1_id
ZEGMEJVULDALSH-NSHDSACASA-N	ZEGMEJVULDALSH	NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3c(F)cc(Cl)cn3)cc2)n1	N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3c(F)cc(Cl)cn3)cc2)n1	1799681-85-8	['1799681-85-8', 'LYS-006', 'LTA4H-IN-1', 'betaS-amino-5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-2H-tetrazole-2-butanoic acid', '(3S)-3-amino-4-[5-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid', 'LYS006', 'CHEMBL4852381', '59CF90960T', '(3~{S})-3-azanyl-4-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid', 'SCHEMBL16827313', 'UNII-59CF90960T', 'GTPL11205', 'EX-A4286', 'LYS-006?', 'BDBM50575488', 'MS-26579', 'HY-137298', 'CS-0137600', 'G17571', '(S)-3-amino-4-(5-(4-((5-chloro-3-fluoropyridin-2-yl)oxy)phenyl)-2H-tetrazol-2-yl)butanoic acid', '2H-TETRAZOLE-2-BUTANOIC ACID, .BETA.-AMINO-5-(4-((5-CHLORO-3-FLUORO-2-PYRIDINYL)OXY)PHENYL)-, (.BETA.S)-', '2H-Tetrazole-2-butanoic acid, beta-amino-5-(4-((5-chloro-3-fluoro-2-pyridinyl)oxy)phenyl)-, (betaS)-', 'RZE', '1799681-85-8', 'LTA4H-IN-1', '1799681-85-8']	392.079994	0.8170600000000003	both	mcebio	pluskal_mce_1D3_D1_id
ATHGHQPFGPMSJY-UHFFFAOYSA-N	ATHGHQPFGPMSJY	NCCCCNCCCN	NCCCCNCCCN	spermidine	"['spermidine', '124-20-9', '1,5,10-Triazadecane', '4-Azaoctamethylenediamine', 'N1-(3-Aminopropyl)butane-1,4-diamine', 'Spermidin', '4-Azaoctane-1,8-diamine', 'N-(3-aminopropyl)butane-1,4-diamine', '1,4-Butanediamine, N-(3-aminopropyl)-', 'N-(3-Aminopropyl)-1,4-butanediamine', '1,8-Diamino-4-azaoctane', ""N'-(3-aminopropyl)butane-1,4-diamine"", '1,4-Butanediamine, N1-(3-aminopropyl)-', 'N-(3-Aminopropyl)-1,4-butane-diamine', '1,4-Diaminobutane, N-(3-aminopropyl)-', 'Vmp7 antigen', 'N-(3-Aminopropyl)-1,4-diaminobutane', 'BRN 1698591', 'AI3-26636', 'gp130 Signal transducer', '(4-aminobutyl)(3-aminopropyl)amine', 'MFCD00008229', 'N-(4-Aminobutyl)-1,3-diaminopropane', 'CHEMBL19612', 'CHEBI:16610', 'U87FK77H25', 'N-(3-Aminopropyl)-4-aminobutylamine', '133483-05-3', '133483-10-0', 'SPD', 'Spermidine hydrochloride', 'NSC528399', 'Spermidine phosphate (salt) hexahydrate', 'EINECS 204-689-0', 'N1-(3-Aminopropyl)-1,4-butanediamine', 'N~1~-(3-azaniumylpropyl)butane-1,4-diaminium', 'UNII-U87FK77H25', '1pot', 'Aminopropylbutandiamine', 'Spectrum_000005', 'Tocris-0959', 'SPERMIDINE [MI]', 'Spectrum2_000874', 'Spectrum3_000977', 'Spectrum4_001101', 'Spectrum5_001561', 'Lopac-S-2501', 'SPERMIDINE [INCI]', 'Biomol-NT_000212', 'bmse000116', 'bmse000951', 'bmse000955', 'SPERMIDINE [WHO-DD]', 'Lopac0_001047', 'SCHEMBL15618', 'BSPBio_002613', 'KBioGR_001542', 'KBioSS_000345', '4-04-00-01300 (Beilstein Handbook Reference)', 'DivK1c_001007', 'SPBio_000947', 'Spermidine, >=99% (GC)', 'Spermidine, analytical standard', 'BPBio1_001276', 'GTPL2390', 'DTXSID4036645', 'KBio1_001007', 'KBio2_000345', 'KBio2_002913', 'KBio2_005481', 'KBio3_001833', 'NINDS_001007', 'HY-B1776', 'STR06606', 'BDBM50009353', 's3569', 'AKOS006222987', 'CCG-205124', 'DB03566', 'SDCCGMLS-0066822.P001', 'SDCCGSBI-0051017.P003', 'IDI1_001007', 'N-(3-Aminopropyl)-1,4-diamino-butane', 'NCGC00015937-01', 'NCGC00015937-02', 'NCGC00015937-03', 'NCGC00015937-04', 'NCGC00015937-05', 'NCGC00015937-08', 'NCGC00024903-01', 'NCGC00024903-02', 'NCGC00024903-03', 'AC-33945', 'N-(gamma-aminopropyl)tetramethylenediamine', 'NCI60_004294', 'DB-026892', 'CS-0013804', 'NS00014635', 'C00315', 'D95527', 'S-7300', 'A890571', 'Q418834', 'Spermidine, suitable for cell culture, BioReagent', 'N(SUP 1)-(3-AMINOPROPYL)-1,4-BUTANEDIAMINE', 'N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE; PA(34)', '732A5665-46DA-4AD4-9009-FA0688CF6398', 'Spermidine, BioUltra, for molecular biology, >=99.5% (GC)', 'Spermidine, BioReagent, for molecular biology, suitable for cell culture, >=98%', '1122077-27-3', 'N-(3-Aminopropyl)-1,4-butanediamine; Spermidine N-(3-Aminopropyl)-1,4-butanediamine; 4-azaoctamethylenediamine; N-(3-Aminopropyl)-1,4-diaminobutane~1,8-Diamino-4-azaoctane; N-(3-Aminopropyl)-1,4-butandiamine', 'SR0', 'FT-0629162', 'spermidine', 'Spermidine', '124-20-9']"	145.157898	-0.3362999999999989	missing	mcebio	pluskal_mce_1D3_D1_id
BVWTXUYLKBHMOX-UHFFFAOYSA-N	BVWTXUYLKBHMOX	COC(=O)c1cc(OC)c(O)cc1	COC(=O)c1cc(OC)c(O)cc1	Methyl vanillate	['Methyl vanillate', 'Methyl 4-hydroxy-3-methoxybenzoate', '3943-74-6', 'Methyl 3-methoxy-4-hydroxybenzoate', 'Vanillic acid, methyl ester', '4-Hydroxy-3-methoxybenzoic acid methyl ester', 'BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER', 'Methylvanillate', 'Vanillic acid methyl ester', 'MFCD00008438', '2HXG8QSO3D', 'CHEBI:46477', 'methyl4-hydroxy-3-methoxybenzoate', '4-hydroxy-3-methoxy methyl benzoate', 'NSC-74385', 'VXX', 'EINECS 223-525-9', 'UNII-2HXG8QSO3D', 'NSC 74385', 'BRN 1369113', 'AI3-20212', 'Vanillic acid methyl', 'Methyl Vanillic Acid', 'Methyl vanillate, 99%', 'bmse010226', '3-10-00-01410 (Beilstein Handbook Reference)', 'SCHEMBL275939', 'AMY528', 'CHEMBL486214', 'DTXSID5074345', 'Methyl vanillate, >=98%, FG', 'CS-D0814', 'NSC74385', 'methyl 4-hydroxy-3-methoxy-benzoate', 'Methyl 4-hydroxy-3-methyoxybenzoate', 's3630', 'methyl (3-methoxy-4-hydroxy)benzoate', 'AKOS000120673', 'AC-9615', 'CCG-266450', 'DB08711', 'PB42723', 'Methyl 4-hydroxy-3-(methyloxy)benzoate', 'AS-13512', 'HY-75342', 'SY003406', 'DB-007671', 'M1738', 'NS00013010', '4-hydroxy-3-methoxy benzoic acid methyl ester', '4-hydroxy-3-methoxy-benzoic acid methyl ester', '4-hydroxy-5-methoxy-benzoic acid methyl ester', 'EN300-21518', '3-methoxy-4-(hydroxy)benzoic acid methyl ester', '4-hydroxy-5-methoxy -benzoic acid methyl ester', 'Methyl ester of 4-hydroxy-3-methoxybenzoic acid', 'A824546', 'J-650247', 'W-106434', 'Q27097897', 'Z104500600', 'InChI=1/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H', 'ACT08486', '3-Methoxy-4-hydroxybenzoic acid methyl ester', 'FT-0600645', 'Methyl vanillate', 'Methyl vanillate', '3943-74-6']	182.057909	0.2078699999999999	missing	mcebio	pluskal_mce_1D3_D1_id
YASAKCUCGLMORW-UHFFFAOYSA-N	YASAKCUCGLMORW	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	rosiglitazone	['rosiglitazone', '122320-73-4', 'Avandia', 'Rosiglizole', '5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione', 'Brl-49653', 'Brl 49653', 'Rezult', 'BRL49653', 'Gaudil', 'Rosvel', 'TDZ 01', 'rosiglitazona', 'rosiglitazonum', 'Avandamet', 'Avandaryl', 'rosiglitazone (Avandia)', 'DTXSID7037131', 'C18H19N3O3S', 'CHEBI:50122', 'UNII-05V02F2KDG', 'NSC-758698', '05V02F2KDG', 'TDZ-01', 'HSDB 7555', '2,4-Thiazolidinedione, 5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-', '5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-2,4-thiazolidinedione', 'MFCD00871760', 'Rosigilitazone', '5-((4-(2-Methyl-2-(pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione-2-butenedioate', 'DTXCID5017131', '2,4-thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-', 'Rosiglitazone (INN)', 'NSC 758698', 'NCGC00095124-01', 'BRL 49653C', '5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', '5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione', 'ROSIGLITAZONE [INN]', '5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione', '5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'ROSIGLITAZONE (IARC)', 'ROSIGLITAZONE [IARC]', 'ROSIGLITAZONE (MART.)', 'ROSIGLITAZONE [MART.]', '5-[4-[2-[Methyl(2-pyridyl)amino]ethoxy]benzyl]thiazolidine-2,4-dione', 'Rosiglitazone [INN:BAN]', '5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione', '5-(4-(2-(N-METHYL-N-(2-PYRIDINYL)AMINO)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE', 'CAS-122320-73-4', 'SR-01000763023', 'Rosiglitazon', 'Rosigltazone', 'Rosi', 'Rosiglitazone base', '5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione', 'RGZ', 'Gaudil (TN)', 'Rosiglitazone- Bio-X', 'Spectrum_001703', '1217260-35-9', 'Spectrum2_001241', 'Spectrum3_000997', 'Spectrum4_001125', 'Spectrum5_001464', 'ROSIGLITAZONE [MI]', 'SCHEMBL5169', 'Dioxopromethazinehydrochloride', 'ROSIGLITAZONE [HSDB]', 'BSPBio_002693', 'KBioGR_001609', 'KBioSS_002183', 'ROSIGLITAZONE [VANDF]', 'SPECTRUM1504263', 'SPBio_001142', 'ROSIGLITAZONE [WHO-DD]', 'GTPL1056', 'ROSIGLITAZONE [EMA EPAR]', 'SCHEMBL14383595', 'KBio2_002183', 'KBio2_004751', 'KBio2_007319', 'KBio3_001913', 'A10BG02', 'Rosiglitazone, >=98% (HPLC)', 'HMS1922J11', 'HMS2094O13', 'HMS3649G08', 'HMS3656K16', 'HMS3744M11', 'HMS3871L03', 'HMS3884N08', 'Pharmakon1600-01504263', 'BCP03047', 'Tox21_111434', 'BDBM50030474', 'CCG-39102', 'HB2556', 'NSC758698', 'AKOS015894872', 'Tox21_111434_1', 'AC-3459', 'BCP9000017', 'CS-1088', 'DB00412', 'SB17326', 'NCGC00095124-02', 'NCGC00095124-03', 'NCGC00095124-04', 'NCGC00095124-05', 'NCGC00095124-06', 'NCGC00095124-08', 'BR164372', 'HY-17386', 'SY031184', 'BCP0726000232', 'FT-0602578', 'NS00008920', 'R0106', 'S2556', 'SW197573-6', '6P-065', 'D08491', 'S00306', 'AB00698473-15', 'AB00698473-17', 'AB00698473-18', 'AB00698473-19', 'AB00698473_20', 'AB00698473_21', 'AB00698473_22', 'AB00698473_23', 'Q424771', 'Q-201681', 'SR-01000763023-5', 'SR-01000763023-6', 'BRD-A97437073-001-02-3', 'BRD-A97437073-001-03-1', 'BRD-A97437073-001-04-9', 'SR-01000763023-12', '(+-)-5-(p-(2-(methyl-2-pyridylamino)ethoxy)benzyl)-2,4-thiazolidinedione', '(RS)-5-{4-[2-(Methyl-2-pyridylamino)ethoxy]benzyl}-2,4-thiazolidinedion', '5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)-benzyl)thiazolidine-2,4-dione', '5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4dione', 'IDMB (1uM BRL49653, 1uM Dexamethasone, 0.5uM IBMX, 10ug/mL Insulin)', '(+/-)-5-[p-[2-(methyl-2-pyridylamino)ethoxy]benzyl]-2,4-thiazolidinedione', '2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]- (9CI)', '5-[[4-[2-(methyl-(2-pyridyl)amino)ethoxy]phenyl]methyl] thiazolidine-2,4-dione', '5-[[4-[2-(methyl-2-pyridinylamino) ethoxy]phenyl]methyl]-2,4-thiazolidinedione', '5-[[4-[2-(Methyl-2-pyridinylamino)e thoxy]phenyl]methyl]-2,4-thiazolidinedione', '5-[[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '5-[4-[2-(N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl] thiazolidine-2,4-dione', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino]ethoxy]phenyl methyl]thiazolidine-2,4-dione', 'ACT04332', 'STL350047', 'rosiglitazone', 'Rosiglitazone', '122320-73-4']	357.114712	1.5931699999999995	both	mcebio	pluskal_mce_1D3_D1_id
IDEHCMNLNCJQST-UHFFFAOYSA-N	IDEHCMNLNCJQST	NCCCCCCNS(=O)(=O)c1c2cccc(Cl)c2ccc1	NCCCCCCNS(=O)(=O)c1c2cccc(Cl)c2ccc1	N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE	['N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE', '65595-90-6', 'N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide', 'W 7', '1-NAPHTHALENESULFONAMIDE, N-(6-AMINOHEXYL)-5-CHLORO-', 'CHEMBL41631', 'N-AMINOHEXYL-5-CHLORO-1-NAPTHALENESULFONAMIDE HYDROCHLORIDE', 'W7', 'N-(6-Aminohexyl)-5-chloro-1-naphthalenesulphonamide', 'Spectrum_000286', 'BRN 2888957', 'Spectrum_001450', 'Tocris-0369', 'starbld0016247', 'Spectrum2_001569', 'Spectrum3_001600', 'Spectrum4_000316', 'Spectrum5_001878', 'Lopac-A-3281', 'Lopac0_000075', 'BSPBio_001230', 'BSPBio_003200', 'KBioGR_000932', 'KBioSS_000766', 'KBioSS_001930', 'DivK1c_000102', 'DivK1c_000129', 'DivK1c_001015', 'SCHEMBL166960', 'SPBio_001478', 'HMS500F04', 'KBio1_000102', 'KBio1_000129', 'KBio1_001015', 'KBio2_000766', 'KBio2_001930', 'KBio2_003334', 'KBio2_004498', 'KBio2_005902', 'KBio2_007066', 'KBio3_002700', 'DTXSID80984172', 'IDEHCMNLNCJQST-UHFFFAOYSA-N', 'NINDS_000102', 'NINDS_000129', 'NINDS_001015', 'Bio1_000399', 'Bio1_000888', 'Bio1_001377', 'KUC109782N', 'BDBM50111446', 'CA-320', 'AKOS040754388', 'CCG-204170', 'DB04513', 'IDI1_000102', 'IDI1_000129', 'IDI1_001015', 'KSC-210-030', 'NCGC00015050-01', 'NCGC00015050-02', 'NCGC00015050-03', 'NCGC00015050-04', 'NCGC00015050-05', 'NCGC00024557-01', 'NCGC00024557-02', 'NCGC00024557-03', 'NS00011713', 'N-(6-Aminohexyl)-1-chloronaphthalene-5-sulfonamide', 'N-AMINOHEXYL-5-CHLORONAPHTH-1-YLSULFONAMIDE', 'Q2536561', 'BRD-K90259198-003-02-2', 'BRD-K90259198-003-04-8', '[6-[[(5-Chloronaphthalen-1-yl)sulfonyl]amino]hexyl]amine', '5-Chloro-naphthalene-1-sulfonic acid (6-amino-hexyl)-amide', 'W-7', '61714-27-0', 'W-7 (hydrochloride)', 'W-7 HYDROCHLORIDE', 'N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide hydrochloride', 'n-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide hydrochloride', 'W-7 HCL', 'W 7 (hydrochloride)', 'n-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide HCl', 'N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide monohydrochloride', 'W-7 hydrochloride;NSC 683545;NSC-683545;NSC683545', 'N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride', 'SR-01000075532', 'MFCD00012559', 'W7 HCl', '1-Naphthalenesulfonamide, N-(6-aminohexyl)-5-chloro-, monohydrochloride', 'W 7 HCl', 'MLS000859986', 'SCHEMBL897995', 'SPECTRUM1503627', 'CHEMBL513116', 'DTXSID10210719', 'CCG-39347', 'NSC683545', 'AKOS024457749', 'N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULPHONAMIDE HYDROCHLORIDE', 'NSC-683545', 'NCGC00093583-01', 'NCGC00093583-02', 'NCGC00093583-03', 'NCGC00093583-04', 'NCGC00178278-01', 'NCGC00178278-02', 'AS-71717', 'SMR000326845', 'DB-053976', 'HY-100912', 'CS-0020582', 'EU-0100075', 'FT-0629253', 'W-7, Hydrochloride - CAS 61714-27-0', 'A 3281', 'C16092', 'SR-01000075532-1', 'SR-01000075532-3', 'N-(6-AMINOHEXYL)-5-CHLORONAPHTHALENE-1-SULFONAMIDE HCL', 'n-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamidehydrochloride', '1-Naphthalenesulfonamide, N-(6-aminohexyl)-5-chloro-, hydrochloride (1:1)', 'N-AMINOHEXYL-5-CHLORONAPHTHALENE-1-YLSULFONAMIDE HYDROCHLORIDE', 'N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide hydrochloride, >=99.0% (TLC)', 'N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE', 'W-7 (hydrochloride)', '61714-27-0']	340.101227	2.754170000000001	positive	mcebio	pluskal_mce_1D3_D1_id
NEZOEVMZBDYNHZ-PCSMNQRKSA-N	NEZOEVMZBDYNHZ	CC1=C2N=C(C=C3NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7c6cc(C)c(C)c7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O	CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7c6cc(C)c(C)c7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O	68-19-9	['68-19-9', 'Vitamin B12', 'HYDROXOCOBALAMIN', 'SR-05000001730', 'BDBM420299', 'BDBM420313', 'SR-05000001730-2', 'Cyanocobalamin', '68-19-9', 'Vitamin B12', '68-19-9']	1271.646781	2.625400000000009	missing	mcebio	pluskal_mce_1D3_D1_id
CGWOIDCAGBKOQL-FQEVSTJZSA-N	CGWOIDCAGBKOQL	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)OCc4ccccc4)C(C(=O)NC(C)(C)C)C3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc2c1	189349-50-6	['189349-50-6', 'L-765314', '1-Piperazinecarboxylic acid, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[[(1,1-dimethylethyl)amino]carbonyl]-, phenylmethyl ester, (2S)-', 'L-765,314', 'CHEMBL19476', 'benzyl (S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate', 'benzyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate', 'phenylmethyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate', 'CGWOIDCAGBKOQL-FQEVSTJZSA-N', 'NCGC00094440-01', 'NCGC00015604-01', 'CR7JLF2GBM', 'Lopac-L-3040', 'GTPL506', 'SCHEMBL7820114', 'DTXSID901028767', '(2S)-4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-2-[[(1,1-Dimethylethyl)amino]carbonyl]-1-piperazinecarboxylic acid, phenylmethyl ester', 'BDBM50063907', 'AKOS032960320', 'NCGC00165822-01', 'AS-78729', 'HY-101385', 'CS-0021271', 'D92950', 'A-322312', 'Q6456085', 'L-765314?', '(S)-1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(benzyloxy)carbonyl]-3-(1,1-dimethylethylamino)carbonyl piperazine', '(S)-4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-2-tert-butylcarbamoyl-piperazine-1-carboxylic acid benzyl ester', '1-piperazinecarboxylic acid, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[[(1,1-dimethylethyl)amino]carbonyl]-, phenylmethyl ester, (S)-', 'Benzyl (2S)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[(2-methyl-2-propanyl)carbamoyl]-1-piperazinecarboxylate', 'Phenylmethyl (2S)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[[(1,1-dimethylethyl)amino]carbonyl]-1-piperazinecarboxylate', '(2S)-2alpha-(tert-Butylcarbamoyl)-4-(4-amino-6,7-dimethoxyquinazoline-2-yl)piperazine-1-carboxylic acid benzyl ester', '189349-50-6', 'L-765314', '189349-50-6']	522.259068	0.8021300000000022	both	mcebio	pluskal_mce_1D3_D1_id
WZKXBGJNNCGHIC-UHFFFAOYSA-N	WZKXBGJNNCGHIC	CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1	Leucomalachite green	"['Leucomalachite green', '129-73-7', 'Leuco malachite green', 'Malachite green leuco', 'Malachite green leuco base', ""4,4'-Bis(dimethylamino)triphenylmethane"", ""Benzenamine,4,4'-(phenylmethylene)bis[N,N-dimethyl-"", 'C.I. Basic Green 4, leuco base', 'LeucoMalachiteGreen', 'Bis(p-dimethylaminophenyl)phenylmethane', 'Tetramethyldiaminotriphenylmethane', ""p,p'-Benzylidenebis(N,N-dimethylaniline)"", ""N,N,N',N'-Tetramethyl-4,4'-benzylidenedianiline"", ""4,4'-(phenylmethylene)bis(N,N-dimethylaniline)"", ""4,4'-Benzylidene bis(N,N-dimethylaniline)"", ""Aniline, 4,4'-benzylidenebis(N,N-dimethyl-"", ""Benzenamine, 4,4'-(phenylmethylene)bis[N,N-dimethyl-"", 'Bis(p-(N,N-dimethylamino)phenyl)phenylmethane', 'NSC 36379', ""4,4'-Bis(N,N-dimethylaminophenyl)phenylmethane"", ""Bis(4,4'-(dimethylamino)phenyl)phenyl methane"", ""4,4'-(Phenylmethylene)bis(N,N-dimethylbenzenamine)"", ""4,4'-benzylidenebis(N,N-dimethylaniline)"", 'DTXSID7031531', 'MFCD00008315', 'NSC-36379', ""Benzenamine, 4,4'-(phenylmethylene)bis(N,N-dimethyl-"", '8U61G37Z20', 'Leucomalachite green 10 microg/mL in Cyclohexane', ""Aniline, 4,4'-benzylidenebis(N,N-dimethyl- (8CI)"", 'Leucomalachite green-methyl-13C4, 98%, 98 atom%13C', '4-[[4-(dimethylamino)phenyl]-phenylmethyl]-N,N-dimethylaniline', ""Leucomalachite Green 4,4'-Benzylidenebis(N,N-dimethylaniline))"", 'Bis[p-(N,N-dimethylamino)phenyl]phenylmethane', ""Bis[4,4'-(dimethylamino)phenyl]phenyl methane"", 'EINECS 204-961-9', 'BRN 2140506', 'AI3-22125', 'CCRIS 8665', 'UNII-8U61G37Z20', 'HSDB 8047', '3btc', '3btl', 'p,N-dimethylaniline)', 'MalachitgrA(1/4)n', ""4,4'-Tetramethyldiaminotriphenylmethane"", 'beta-cyclopentyl-dl-alanine', 'SCHEMBL61350', '4-13-00-00481 (Beilstein Handbook Reference)', 'CHEMBL1898627', 'DTXCID5011531', 'LEUCOMALACHITE GREEN [MI]', 'CHEBI:181416', 'HY-D0300', 'NSC36379', 'Tox21_302103', '4,N-dimethylaminophenyl)phenylmethane', 's6269', 'AKOS015903777', ""Aniline,4'-benzylidenebis[N,N-dimethyl-"", 'Leucomalachite Green, analytical standard', 'NCGC00164047-01', 'NCGC00255258-01', 'AS-10441', 'CAS-129-73-7', ""p,p'-Benzylidene bis(N,N-dimethylaniline)"", 'DB-041934', 'B0419', 'CS-0010212', 'NS00010601', 'D88641', ""Benzenamine,4'-(phenylmethylene)bis[N,N-dimethyl-"", 'W-109477', 'Q27271024', 'Leucomalachite Green, certified reference material, TraceCERT(R)', 'N-(4-[[4-(Dimethylamino)phenyl](phenyl)methyl]phenyl)-N,N-dimethylamine #', 'FT-0631756', 'FT-0670767', 'Leucomalachite green', 'Leucomalachite green', '129-73-7']"	330.209599	4.073450000000004	positive	mcebio	pluskal_mce_1D3_D1_id
GJGGSLDXABLZLP-SNVBAGLBSA-N	GJGGSLDXABLZLP	CC1CC(=O)NN=C1c1cc(F)c(N2CCOCC2)cc1	C[C@@H]1CC(=O)NN=C1c1cc(F)c(N2CCOCC2)cc1	BRD9500	['BRD9500', '1630760-75-6', 'SCHEMBL16156993', 'MS-24156', 'HY-136350', 'CS-0128506', 'G17516', 'BRD-K16709500-001-01-6', 'BRD9500', 'BRD9500', '1630760-75-6']	291.138305	1.0870799999999996	positive	mcebio	pluskal_mce_1D3_D2_id
NYNZQNWKBKUAII-KBXCAEBGSA-N	NYNZQNWKBKUAII	O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1	O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1	Larotrectinib	['Larotrectinib', 'LOXO-101', '1223403-58-4', 'ARRY-470', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'LOXO 101', 'Vitrakvi', 'ARRY 470', 'PF9462I9HX', 'BAY2757556', 'BAY-2757556', 'UNII-PF9462I9HX', 'LOXO101', '(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib (LOXO-101 free base)', '1-Pyrrolidinecarboxamide, N-(5-((2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxy-, (3S)-', 'example 14 (US8865698 B2)', 'example 14 [US8865698 B2]', '1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-', 'larotrectinibum', '(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib [INN]', 'LAROTRECTINIB [MI]', 'ARRY-470; larotrectinib', 'Larotrectinib (USAN/INN)', 'Larotrectinib [USAN:INN]', 'LAROTRECTINIB [USAN]', 'ARRY470', 'LAROTRECTINIB [WHO-DD]', 'AMY264', 'GTPL8909', 'SCHEMBL2241012', 'CHEMBL3889654', 'L01XE53', 'C21H22F2N6O2', 'NYNZQNWKBKUAII-KBXCAEBGSA-N', 'BDBM136597', 'DTXSID101020707', 'BCP16262', 'EX-A1981', 'MFCD28902192', 'NSC785570', 'NSC801004', 's5860', 'AKOS027338709', 'CS-5722', 'DB14723', 'NSC-785570', 'NSC-801004', 'AC-33660', 'AS-35231', 'HY-12866', 'NS00133777', 'D11137', 'EN300-7411765', 'US8865698, 14', 'Q27081513', 'ARRY-470;ARRY 470 : LOXO-101; LOXO101; Larotrectinib', '(3S)-N-(5-((2R)-2-(2,5-DIFLUOROPHENYL)PYRROLIDIN- 1-YL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)-3-HYDROXYPYRROLIDINE- 1-CARBOXAMIDE', '(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine- 1-carboxamide', '(3S)-N-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-pyrrolidine-1-carboxamide', '(S)-N-(5 -((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin -1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)-pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3 yl)-3-hydroxypyrrolidine-1-carboxamide', '3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'J3.628.138C', 'ARRY470;ARRY-470;ARRY 470;LOXO 101;LOXO101;Larotrectinib', 'LOXO-101; ARRY-470', 'Larotrectinib', 'Larotrectinib', '1223403-58-4']	428.17723	1.91736	both	mcebio	pluskal_mce_1D3_D2_id
NVUJDKDVOZVALT-UHFFFAOYSA-N	NVUJDKDVOZVALT	Cc1nnc(-c2nnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)cc2)s1	Cc1nnc(-c2nnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)cc2)s1	921605-87-0	['921605-87-0', 'MF-438', '2-methyl-5-(6-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)pyridazin-3-yl)-1,3,4-thiadiazole', 'MF 438', 'HI3FN320OX', 'CHEMBL594902', 'Pyridazine, 3-(5-methyl-1,3,4-thiadiazol-2-yl)-6-(4-(2-(trifluoromethyl)phenoxy)-1-piperidinyl)-', '3-(5-Methyl-1,3,4-thiadiazol-2-yl)-6-[4-[2-(trifluoromethyl)phenoxy]-1-piperidinyl]pyridazine', '3-(5-Methyl-1,3,4-thiadiazol-2-yl)-6-{4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl}pyridazine', 'UNII-HI3FN320OX', '2-methyl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole', '3-(5-methyl-1,3,4-thiadiazol-2-yl)-6-(4-(2-(trifluoromethyl)phenoxy)-1-piperidinyl)pyridazine', 'SCHEMBL4265051', 'EX-A4365', 'BDBM50305768', 's6842', 'AKOS040742136', 'SB41043', 'AC-36563', 'BS-45413', 'HY-15822', 'CS-0009306', 'E73480', 'Q27279943', '921605-87-0', 'MF-438', '921605-87-0']	421.118416	3.0376600000000007	positive	mcebio	pluskal_mce_1D3_D2_id
XKQJVBSDCOCZFV-UHFFFAOYSA-N	XKQJVBSDCOCZFV	N#CCC(=O)NNC(=S)Nc1cc(Cl)c(Cl)cc1	N#CCC(=O)NNC(=S)Nc1cc(Cl)c(Cl)cc1	iKIX1	['iKIX1', '656222-54-7', '2-CYANO-N-{[(3,4-DICHLOROPHENYL)CARBAMOTHIOYL]AMINO}ACETAMIDE', 'CHEMBL4207615', '2-Cyano-acetic acid 2-[[(3,4-dichlorophenyl)amino]thioxomethyl]hydrazide', '2-Cyano-n-([(3,4-dichlorophenyl)carbamothioyl]amino)acetamide', 'Bio2B6', 'CDS1_000545', 'Maybridge1_002833', 'DivK1c_001585', 'SCHEMBL19260918', 'HMS549I17', '1-[(2-cyanoacetyl)amino]-3-(3,4-dichlorophenyl)thiourea', 'EX-A4405', 'iKIX1, >=98% (HPLC)', 'BDBM50457392', 'AKOS040759505', 'CCG-243670', 'MS-24376', 'DB-200851', 'HY-124952', 'CS-0089717', 'NS00016716', 'E73446', 'EN300-264106', 'Z45806450', '1-(2-Cyanoacetyl)-4-(3,4-dichlorophenyl)thiosemicarbazide', 'iKIX1', 'iKIX1', '656222-54-7']	301.979587	1.84407	negative	mcebio	pluskal_mce_1D3_D2_id
FVECELJHCSPHKY-YFUMOZOISA-N	FVECELJHCSPHKY	COc1c(OC)cc(C(=O)OC2CCC3(C)C4CCC5C6(O)CC(O)C7(O)C(CN8CC(C)CCC8C7(C)O)C6(O)CC53OC24O)cc1	COc1c(OC)cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1	veratridine	['veratridine', '71-62-5', '3-Veratroylveracevine', 'veratridin', '3-Veratroylveracevin', 'CHEBI:28051', 'M4BNP1KR7W', 'Veratrine (amorphous)', '1,2,4-triazolo[4,3-a]pyridin-3-ol', 'NIOSH/FL5630000', 'FL56300000', 'NSC7524', '4,9-Epoxycevane-3-beta,4-beta,12,14,16-beta,17,20-heptol 3-veratrate', '4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate', 'Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-, 3-veratrate', 'Veratrine (amorphous) (VAN)', 'HSDB 4078', 'NSC 7524', 'EINECS 200-758-4', 'UNII-M4BNP1KR7W', 'BRN 0078875', 'NSC-7524', 'C36H51NO11', 'Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3beta,4alpha,16beta)-', 'VERATRIDINE [MI]', '4,9-Epoxycevane-3beta,4alpha,12,14,16beta,17,20-heptol 3-veratrate', 'VERATRIDINE [HSDB]', '4,9-Epoxycevane-3,4,12,14,16,17,20-heptol 3-(3,4-dimethoxybenzoate)', 'Cevane-3-beta,4-alpha,12,14,16-beta,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate)', 'SCHEMBL50074', 'BSPBio_001515', '5-21-13-00709 (Beilstein Handbook Reference)', 'CHEMBL439496', 'GTPL2626', 'DTXSID2058467', 'FVECELJHCSPHKY-YFUMOZOISA-N', 'HMS1791L17', 'HMS1989L17', 'HMS3402L17', 'HY-N6691', 'BDBM50214776', 'HB1006', 'AKOS024457334', 'CCG-208285', 'NCGC00163144-03', '1ST40017', 'MS-31063', 'NCI60_041647', 'CS-0029015', 'G13895', 'Q721202', 'BRD-K60923938-001-02-8', '4alpha,9-Epoxy-3beta-veratroyloxy-5beta-cevan-4beta, 12,14,16beta,17,20-hexaol', '(3.BETA.,4.ALPHA.,16.BETA.)-4,9-EPOXYCEVANE-3,4,12,14,16,17,20-HEPTOL 3-(3,4-DIMETHOXYBENZOATE)', '(3.BETA.,4.BETA.,16.BETA.)-4,12,14,16,17,20-HEXAHYDROXY-4,9-EPOXYCEVAN-3YL 3,4-DIMETHOXYBENZOATE', '[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate', 'Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3?,4?,16?)-; Veratridine (6CI,7CI,8CI); 3-Veratroylveracevine; NSC 7524; Veracevine, veratrate', '4?,9-Epoxy-3?-veratroyloxy-5?-cevan-4?,12,14,16?,17,20-hexaol', 'Cevane-3,4,12,14,16,17,20-heptol,4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3b,4a,16b)-', 'veratridine', 'Veratridine', '71-62-5']	673.346211	0.3764700000000029	positive	mcebio	pluskal_mce_1D3_D2_id
HTBYABHLBWELKC-BTNSXGMBSA-N	HTBYABHLBWELKC	CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(=O)O	LCKLSL	['LCKLSL', '533902-29-3', 'HY-P2333', 'AKOS040758181', 'CS-0130051', 'LCKLSL (hydrochloride)', 'HY-P2333A', 'MS-31203', 'CS-0130053', 'LCKLSL', 'LCKLSL (hydrochloride)', None]	675.398933	-0.9882999999999922	missing	mcebio	pluskal_mce_1D3_D2_id
RUZYUOTYCVRMRZ-UHFFFAOYSA-N	RUZYUOTYCVRMRZ	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1	doxazosin	['doxazosin', '74191-85-8', 'Doxazosine', 'Doxazosinum', 'Doxazosina', 'Doxazosinum [Latin]', 'Doxazosin (INN)', 'UNII-NW1291F1W8', '1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin', 'CHEBI:4708', '1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin', '(RS)-2-{4-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine', 'UK-33274', 'C02CA04', 'NW1291F1W8', 'UK 33274', '(+/-)-DOXAZOSIN', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone', 'DTXSID7022964', 'EC 616-059-6', 'Doxazosinum (Latin)', '2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine', '(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanone', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-((2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl)-', 'Doxazosine [French]', 'DOXAZOSIN [INN]', 'Doxazosina [Spanish]', 'UK-3327427', 'Doxazosin [INN:BAN]', '1-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-4-(1,4-BENZODIOXAN-2-YLCARBONYL)PIPERAZINE', '(4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-1-PIPERAZINYL)(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)METHANONE', '(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydro-1,4-benzodioxin-2-yl)methanone', '2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-bis(methyloxy)quinazolin-4-amine', 'Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](2,3-dihydro-1,4-benzodioxin-2-yl)-', 'Cardura XL (TN)', 'supress', '2-(4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine', 'Doxazosin; 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazine; 4-Amino-2-[4-(1,4-benzodioxan-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazoline; UK-33274', 'METHANONE, (4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-1-PIPERAZINYL)(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)-', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]-', 'CPD000097306', 'DOXAZOSIN [MI]', 'Prestwick0_000858', 'Prestwick1_000858', 'Prestwick2_000858', 'Prestwick3_000858', 'DOXAZOSIN [VANDF]', 'ChemDiv2_005017', 'CHEMBL707', 'DOXAZOSIN [WHO-DD]', 'Lopac0_000474', 'Oprea1_259518', 'SCHEMBL34111', 'BSPBio_000875', '2-{4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine', 'SPBio_002796', 'BPBio1_000963', 'DTXCID402964', 'GTPL7170', 'BDBM86731', 'HMS1383E01', 'HMS2090C20', 'HMS3259N21', 'HMS3372L09', 'HMS3886J03', 'BCP12228', 'HY-B0098', 'ZCA19185', '(4-Benzylmorpholin-2-yl)-aceticacid', 'NSC768144', 'NSC768145', 's5782', 'AKOS001681453', 'AKOS017343634', 'CCG-118218', 'CS-1831', 'DB00590', 'NC00685', 'NSC-768144', 'NSC-768145', 'SDCCGSBI-0050459.P003', 'IDI1_003732', 'NCGC00018158-02', 'NCGC00018158-03', 'NCGC00018158-05', 'NCGC00018158-06', 'NCGC00018158-08', 'NCGC00018158-11', 'NCGC00018158-20', 'NCGC00089775-02', '2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine', 'AC-11062', 'AS-77104', 'SBI-0050459.P002', 'CAS_74191-85-8', 'DB-055848', 'UK 33,274', 'NS00000605', 'EN300-53055', 'C06970', 'D07874', 'A838054', 'L000738', 'Q419939', 'BRD-A13188892-066-03-3', 'BRD-A13188892-066-13-2', '[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazine', '137888-77-8', '2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-imine', 'R-Doxazosin', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]-, (S)-', 'FT-0630831', '77883-43-3', 'Doxazosin (mesylate)', 'Doxazosin mesylate', 'Cardura', 'Carduran', 'Alfadil', 'Cardular', 'Cardura XL', 'Doxazosin mesilate', 'Cardenalin', 'Dedralen', 'Progandol', 'Tensiobas', 'UK 33274 mesylate', 'Doxazosin (as mesilate)', 'Doxazosin methanesulfonate', '(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanone methanesulfonate', 'NSC-759284', '86P6PQK0MU', 'MLS000028455', 'Doxazomerck', 'Diblocin', 'DTXSID5045598', 'UK-33,274-27', 'Doxazosin AZU', 'Prostadilat', 'Cardoral', 'Cardoxan', 'Doksura', 'Doxaben', 'Doxolbran', 'Kaltensif', 'Normathen', 'SMR000058441', 'Supressin', 'Tonocardin', 'Benur', 'Cardular Uro', 'Diblocin Uro', 'Cardular PP', 'Diblocin PP', 'UK-33274-27', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-((2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl)-, monomethanesulfonate', 'DTXCID3025598', 'Doxazocine', 'Duracin', 'Dosin', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulfonate', 'Carduran Neo', 'CHEBI:4709', 'Doxazosin mesylate [USAN]', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methanesulfonic acid', '2-{4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine; methanesulfonic acid', 'HSDB 7082', 'SR-01000003045', 'UNII-86P6PQK0MU', 'Doxazosin mesylate [USAN:USP]', 'UK 33,274-27', 'NCGC00017136-01', 'Cardura (TN)', 'CAS-77883-43-3', 'MFCD00216023', 'Prestwick_1026', 'doxazosin mesylate salt', 'Doxazosin Mesylate,(S)', 'Opera_ID_1881', 'Doxazosin mesylate (USP)', 'Doxazosin mesilate (JP17)', 'SCHEMBL42621', '2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine; methanesulfonic acid', 'MLS000120399', 'MLS001148153', 'MLS002222292', 'MLS006011977', 'CHEMBL1200561', 'DOXAZOSIN MESILATE [JAN]', 'HY-B0098A', 'DOXAZOSIN MESYLATE [HSDB]', 'DOXAZOSIN MESYLATE [VANDF]', 'HMS1570L17', 'HMS2093J14', 'HMS2097L17', 'HMS2230L18', 'HMS3261O10', 'HMS3372C03', 'HMS3654J15', 'HMS3714L17', 'HMS3884O09', 'Pharmakon1600-01505976', 'DOXAZOSIN MESILATE [MART.]', 'BCP12163', 'DOXAZOSIN MESILATE [WHO-DD]', 'DOXAZOSIN MESYLATE [USP-RS]', 'Tox21_110796', 'Tox21_500474', 'NSC759284', 's1324', 'AKOS015895371', 'piperazin-1-yl)(2,3-dihydrobenzo[b]', 'Tox21_110796_1', 'AC-6848', 'CCG-213583', 'CS-1830', 'KS-1052', 'LP00474', 'NSC 759284', 'DOXAZOSIN MESYLATE [ORANGE BOOK]', 'DOXAZOSIN MESILATE [EP MONOGRAPH]', 'DOXAZOSIN MESYLATE [USP IMPURITY]', 'NCGC00016146-02', 'NCGC00018158-09', 'NCGC00093884-01', 'NCGC00261159-01', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[4-(1,4-benzodioxan-2-yl)carpiperazin-1-yl)]-6,7-dimethoxyquinazoline mesylate', 'BD164387', 'DOXAZOSIN MESYLATE [USP MONOGRAPH]', '[1,4]dioxin-2-yl)methanone methanesulfonate', 'D4126', 'Doxazosin mesylate, >=97% (HPLC), powder', 'EU-0100474', 'FT-0625592', 'SW197099-3', 'C76492', 'D 9815', 'D00608', 'A839262', 'SR-01000003045-2', 'SR-01000003045-4', 'SR-01000003045-8', 'Q27106443', 'Z778141976', 'Doxazosin mesilate, European Pharmacopoeia (EP) Reference Standard', 'Doxazosin mesylate, United States Pharmacopeia (USP) Reference Standard', '(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanonemethanesulfonate', '1-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-4-(1,4-BENZODIOXAN-2-YLCARBONYL)PIPERAZINE METHANESULPHONATE', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(1,4-benzodioxan-2-yl)carbonyl]piperazine Methanesulfonate', '2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]methanone; methanesulfonate;Doxazosin mesylate', '4-Amino-2-[4-(1,4-benzodioxan-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazoline methanesulfonate', 'METHANONE, (4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-1-PIPERAZINYL)(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)-, METHANESULFONATE (1:1)', 'PIPERAZINE, 1-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-4-((2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)CARBONYL)-, MONOMETHANESULPHONATE', 'doxazosin', 'Doxazosin (mesylate)', '77883-43-3']	451.185569	-1.321479999999995	both	mcebio	pluskal_mce_1D3_D2_id
GLZPCOQZEFWAFX-YFHOEESVSA-N	GLZPCOQZEFWAFX	CC(C)=CCCC(C)=CCO	CC(C)=CCC/C(C)=C\CO	nerol	['nerol', '106-25-2', 'Neryl alcohol', 'cis-Geraniol', '(Z)-3,7-dimethylocta-2,6-dien-1-ol', '(Z)-Geraniol', '(2Z)-3,7-dimethylocta-2,6-dien-1-ol', 'cis-3,7-Dimethyl-2,6-octadien-1-ol', '2,6-Octadien-1-ol, 3,7-dimethyl-, (2Z)-', '(Z)-Nerol', 'Nerol (natural)', 'Nerol 900', '(Z)-3,7-dimethyl-2,6-octadien-1-ol', 'Z-Geraniol', '2-cis-3,7-Dimethyl-2,6-octadien-1-ol', 'FEMA No. 2770', 'CHEBI:29452', '2,6-Octadien-1-ol, 3,7-dimethyl-, (Z)-', 'MFCD00063204', 'NSC-46105', '(2Z)-3,7-Dimethyl-2,6-octadien-1-ol', '3,7-Dimethyl-2,6-octadien-1-ol, cis-', 'DTXSID3026728', '3,7-dimethyl-2Z,6-octadien-1-ol', 'Nerol 1000 microg/mL in Isopropanol', '38G5P53250', 'DTXCID806728', 'CAS-106-25-2', 'Vernol', '3,7-dimethylocta-2,6-dien-1-ol', '3,7-Dimethyl-2,6-octadien-1-ol', 'UNII-38G5P53250', 'EINECS 203-378-7', 'cis-2,6-dimethyl-2,6-octadien-8-ol', 'AI3-28202', '.BETA.-NEROL', 'NEROL [FHFI]', '3,7-Dimethyl-2,6-octadien-1-ol, (Z)-', 'NEROL [FCC]', 'NEROL [MI]', 'Nerol, analytical standard', 'EC 203-378-7', 'SCHEMBL19825', 'CHEMBL452683', 'HSDB 8262', '(E)3,7-Dimethyl-Octadien-1-ol', 'HMS3886M07', 'HY-N7063', 'Tox21_202029', 'Tox21_300542', 'BDBM50036946', 's4970', 'AKOS016008578', '3,7-dimethyl-octa-2cis,6-dien-1-ol', 'CCG-266252', 'CS-W018031', 'LMPR0102010010', '(E)3,7-dimethyl-2,6-Octadien-1-ol', '(Z)3,7-dimethyl-2,6-Octadien-1-ol', '(2E)3,7-dimethyl-2,6-octadien-1-ol', '(2Z)3,7-dimethyl-2,6-octadien-1-ol', '(cis)3,7-dimethyl-2,6-Octadien-1-ol', 'NCGC00164117-01', 'NCGC00164117-02', 'NCGC00164117-03', 'NCGC00254346-01', 'NCGC00259578-01', 'AS-61707', '(2Z)-3,7-dimethyl-1-octa-2,6-dienol', '3,7-Dimethyl-trans-2, 6-octadien-1-ol', '(2Z)-3,7-dimethyl-octa-2,6-dien-1-ol', 'DB-336423', 'N0077', 'NS00095794', '(2Z)-3,7-Dimethyl-2,6-octadien-1-ol #', 'cis-3,7-Dimethyl-2,6-octadien-1-ol, 97%', 'C09871', 'D70365', 'EN300-817771', '3,7-Dimethyl-Octane-1-ol tetrahydro derivative', 'A801400', 'Q415359', 'W-108769', 'cis-3,7-Dimethyl-2,6-octadien-1-ol, >=97%, FCC, FG', 'NZZ', 'Geraniol (natural)', '3,7-dimethyl-cis-2,6-octadien-1-ol', 'NEROL PUR', 'NEROL 90', 'nerol', 'Nerol', '106-25-2']	154.135765	2.6714000000000016	missing	mcebio	pluskal_mce_1D3_D2_id
WQZGKKKJIJFFOK-QTVWNMPRSA-N	WQZGKKKJIJFFOK	OCC1OC(O)C(O)C(O)C1O	OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O	D-Man	['D-Man', 'D-Mannopyranose', 'D-Mannopyranoside', 'D-Mannose', 'Man', 'Mannopyranose', 'Mannopyranoside', 'Mannose', 'Carubinose', 'Seminose', '530-26-7', 'D-(+)-Mannose', '(+)-Mannose', 'CHEBI:4208', '(3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol', 'D(+)-Mannose', 'D-Mannose 1000 microg/mL in Methanol', 'AI3-18442', 'MFCD00064122', '(+-)-Mannose', 'SMR000857125', '2h-pyran-2,3,4,5-tetraol', 'manno-hexose', 'D-Mannose,(S)', 'alpha,beta-D-mannopyranose', 'bmse000018', 'bmse000874', 'bmse000882', 'Epitope ID:152206', 'SCHEMBL38300', 'MLS001332527', 'MLS001332528', 'CHEMBL469448', 'GTPL4650', 'DTXCID3020463', 'CHEBI:16024', 'CHEBI:37684', 'DTXSID501337491', 'HMS2236J04', 'BDBM50448403', 's5763', 'AKOS025212856', 'D-(+)-Mannose, synthetic, >=99%', 'DS-3390', 'D-(+)-Mannose, from wood, >=99%', 'D-(+)-Mannose, p.a., 99.0%', 'NCGC00166108-01', '46032-76-2', 'AC-11148', 'D-(+)-Mannose, for microbiology, >=99%', 'CS-0238447', 'M0045', 'EN300-19556', '(3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydro-', 'C00159', 'A829355', 'Q335208', 'D50D2EC9-C1E4-4213-AFF7-F9C678AC92C5', 'Z104474216', '(3S,4S,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol', 'D-(+)-Mannose, powder, BioReagent, suitable for cell culture', 'Mannose, United States Pharmacopeia (USP) Reference Standard', '(3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol', '(3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol', 'D-(+)-Mannose, BioUltra, >=99.5% (sum of enantiomers, HPLC)', '(3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', 'D-(+)-Mannose, for microbiology, >=99.0% (sum of enantiomers, HPLC)', 'WURCS=2.0/1,1,0/[a1122h-1x_1-5]/1/', '3458-28-4', 'D-Man', 'D-Mannose', '3458-28-4']	180.063388	-3.2214000000000005	negative	mcebio	pluskal_mce_1D3_D2_id
NHUHCSRWZMLRLA-UHFFFAOYSA-N	NHUHCSRWZMLRLA	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	sulfisoxazole	"['sulfisoxazole', 'Sulfafurazole', '127-69-5', 'Sulphafurazole', 'Sulfisoxazol', 'Sulfafurazol', 'Sulfaisoxazole', 'Sulfofurazole', 'Gantrisin', 'Sulfisoxasole', 'Sulphaisoxazole', 'Sulfadimethylisoxazole', 'Alphazole', 'Amidoxal', 'Sulfalar', 'Sulfoxol', 'Sulfasoxazole', 'Sulfisonazole', 'Sulphafurazolum', 'Accuzole', 'Renosulfan', 'Soxomide', 'Sulfisoxazole dialamine', 'Sulfizin', 'Sulsoxin', 'Sosol', 'Roxosul tablets', 'Cosoxazole', 'Gantrisona', 'Gantrosan', 'Sulphafurazol', 'Sulphisoxazol', 'Sulphofurazole', 'Uritrisin', 'Chemouag', 'Entusil', 'Entusul', 'Isoxamin', 'Neazolin', 'Neoxazol', 'Soxisol', 'Stansin', 'Sulfagan', 'Sulfasol', 'Sulfazin', 'Thiasin', 'Unisulf', 'Pancid', 'Sulbio', 'Sulphadimethylisoxazole', '4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide', 'Norilgan-S', 'SK-Soxazole', 'Novosaxazole', 'Sulfafurazolum', 'Dorsulfan', 'Gantrisine', 'Novazolo', 'Saxosozine', 'Sodizole', 'Soxamide', 'Soxazole', 'Soxitabs', 'Sulfapolar', 'Sulfisin', 'Sulfizol', 'Sulfizole', 'Urisoxin', 'Roxosul', 'Urogan', 'Dorsulfan warthausen', 'Koro-sulf', 'Tl-azole', 'V-Sul', 'SOXO', 'Sulfisoxazolum', 'Sulphisoxazole', 'Vagilia', 'Azo Gantrisin', 'J-Sul', '3,4-Dimethyl-5-sulfonamidoisoxazole', '3,4-Dimethyl-5-sulfanilamidoisoxazole', '5-Sulfanilamido-3,4-dimethylisoxazole', 'Benzenesulfonamide, 4-amino-N-(3,4-dimethyl-5-isoxazolyl)-', 'Solfafurazolo', '3,4-Dimethyl-5-sulphonamidoisoxazole', '4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide', '3,4-Dimethylisoxazole-5-sulfanilamide', '3,4-Dimethyl-5-sulphanilamidoisoxazole', '3,4-Dimethylisoxazole-5-sulphanilamide', '5-Sulphanilamido-3,4-dimethyl-isoxazole', 'G-sox', '5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole', 'NCI-C50022', '5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole', 'N1-(3,4-Dimethyl-5-isoxazolyl)sulfanilamide', '5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole', ""N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide"", 'NU 445', 'U.S.-67', 'Sulfafurazolum [INN-Latin]', '4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide', 'CCRIS 568', 'Gantrizin', 'HSDB 797', 'Pediazole', 'CHEBI:102484', 'N(Sup1)-(3,4-Dimethyl-5-isoxazolyl)sulfanilamide', 'EINECS 204-858-9', 'NSC 13120', 'NSC-13120', 'NSC 683536', 'NSC-683536', 'BRN 0263871', 'Sulfafurazole (INN)', 'Sulfafurazole [INN]', 'DTXSID6021292', 'UNII-740T4C525W', 'N(sup 1)-(3,4-Dimethyl-5-isoxazolyl)sulfanilamide', 'AI3-24003', 'N(sup 1)-(3,4-Dimethyl-5-isoxazolyl)sulphanilamide', 'Gantrisin (TN)', 'NSC13120', '4-amino-N-(dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide', 'component of Azo-Sulfizin', '4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide', 'MFCD00003150', 'component of Azo Gantrisin', 'Sulfisoxazole [USP:JAN]', 'CHEMBL453', '740T4C525W', 'DTXCID001292', 'Sulfasoxizole', 'N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide', 'N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide', '4-27-00-04747 (Beilstein Handbook Reference)', 'NSC33807', 'NSC38588', 'Sulfanilamide, N1-(3,4-dimethyl-5-isoxazolyl)-', '3,4-Dimethylisoxale-5-sulfanilamide', 'NSC683536', 'Sulfanilamide, N(sup 1)-(3,4-dimethyl-5-isoxazolyl)-', 'Sulfazin (VAN)', 'NCGC00016384-03', 'NCGC00016384-10', 'Azosulfizin', 'Sulphafuraz', '4-Amino-N-(3,4-dimethyl-isoxazol-5-yl)-benzenesulfonamide', 'Astrazolo', 'Bactesulf', 'Barazae', 'CAS-127-69-5', 'Resoxol', 'Roxoxol', 'Sulfagen', 'Suloxsol', 'Ganda', 'AZO GANTRISIN COMPONENT SULFISOXAZOLE', 'Solfafurazolo [DCIT]', 'Sulfisoxazole (USP:JAN)', 'N1-(3,4-Dimethyl-5-isoxazolyl)sulphanilamide', 'SULFISOXAZOLE COMPONENT OF AZO GANTRISIN', 'Sulfafurazolum (INN-Latin)', 'SULFAFURAZOLE (IARC)', 'SULFAFURAZOLE [IARC]', '5-(p-Aminobenzenesulfonamido)-3,4-dimethylisooxale', 'SULFAFURAZOLE (MART.)', 'SULFAFURAZOLE [MART.]', 'SULFISOXAZOLE (USP-RS)', 'SULFISOXAZOLE [USP-RS]', '4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide', 'SULFAFURAZOLE (EP MONOGRAPH)', 'SULFAFURAZOLE [EP MONOGRAPH]', '4-Amino-N-(3,4-dimethyl-isoxazol-5-yl) benzene-13C6-sulfonamide', 'SULFISOXAZOLE (USP MONOGRAPH)', 'SULFISOXAZOLE [USP MONOGRAPH]', 'WLN: T5NOJ CMSWR DZ& D1 E1', 'Sulfanilamide,4-dimethyl-5-isoxazolyl)-', 'SMR000037657', 'Benzenesulfonamide,4-dimethyl-5-isoxazolyl)-', 'US-67', 'SR-01000003085', 'Soxisol Tablets', 'NU445', 'Component of Azo Gantrisin Accuzole', 'Prestwick_726', 'Spectrum_001024', 'Tocris-0731', 'Prestwick0_000334', 'Prestwick1_000334', 'Prestwick2_000334', 'Prestwick3_000334', 'Spectrum2_001325', 'Spectrum3_001728', 'Spectrum4_000349', 'Spectrum5_001222', 'Azo-Sulfizin (Salt/Mix)', 'SULFISOXAZOLE [MI]', 'Azo Gantrisin (Salt/Mix)', 'Epitope ID:122240', 'SULFISOXAZOLE [JAN]', 'Sulfisoxazole (JP17/USP)', 'SULFISOXAZOLE [HSDB]', 'Sulfisoxazole, >=99.0%', 'Oprea1_680668', 'Oprea1_828173', 'SCHEMBL23467', 'BSPBio_000367', 'BSPBio_003376', 'KBioGR_000757', 'KBioSS_001504', 'SULFISOXAZOLE [VANDF]', 'MLS000028495', 'MLS000037737', 'MLS000563718', 'BIDD:GT0322', 'DivK1c_000579', 'SPECTRUM1500555', 'SPBio_001449', 'SPBio_002288', 'SULFAFURAZOLE [WHO-DD]', 'BPBio1_000405', 'N(sup 1)-(3,4-dimethyl-5-isoxazolyl)-sulfanilamide', 'GTPL12700', 'HMS501M21', 'KBio1_000579', 'KBio2_001504', 'KBio2_004072', 'KBio2_006640', 'KBio3_002596', '[(4-aminophenyl)sulfonyl](3,4-dimethylisoxazol-5-yl)amine', '4-amino-N-(3,4-dimethylisoxazol-5-yl)-benzenesulfonamide', 'NINDS_000579', 'HMS1569C09', 'HMS2092K13', 'HMS2096C09', 'HMS2233G23', 'HMS3259C06', 'HMS3266N17', 'HMS3374K11', 'HMS3411F03', 'HMS3655B03', 'HMS3675F03', 'HMS3713C09', 'Pharmakon1600-01500555', 'SULFISOXAZOLE [GREEN BOOK]', 'SULFISOXAZOLE [ORANGE BOOK]', 'HY-B0323', 'STR04988', 'Tox21_110409', 'Tox21_112958', 'Tox21_202265', 'Tox21_302851', 'BDBM50034452', 'CCG-39263', 'NSC-33807', 'NSC-38588', 'NSC757343', 's1916', 'STK400452', 'AKOS000119074', 'AKOS000310021', 'Tox21_110409_1', 'AC-1941', 'DB00263', 'NC00536', 'NSC-757343', 'IDI1_000579', 'NCGC00016384-01', 'NCGC00016384-02', 'NCGC00016384-04', 'NCGC00016384-05', 'NCGC00016384-06', 'NCGC00016384-07', 'NCGC00016384-08', 'NCGC00016384-09', 'NCGC00016384-11', 'NCGC00016384-12', 'NCGC00016384-14', 'NCGC00016384-15', 'NCGC00023116-02', 'NCGC00023116-05', 'NCGC00023116-06', 'NCGC00023116-07', 'NCGC00023116-08', 'NCGC00256605-01', 'NCGC00259814-01', 'SBI-0051529.P003', 'DB-041869', 'UPCMLD00X127-69-5:001', 'AB00052104', 'NS00002072', 'SW196872-3', 'U0098', 'EN300-35024', 'Sulfisoxazole 1000 microg/mL in Acetonitrile', '3,4-DIMETHYLISOAXAZOLE-5-SULPHANILIMIDE', 'C07318', 'D00450', 'H10712', 'AB00052104-14', 'AB00052104_15', 'AB00052104_16', 'Q372598', 'Sulfisoxazole, VETRANAL(TM), analytical standard', '5-(4-Aminophenylsulphonamido)-3,4-dimethylisoxazole', 'J-005528', 'SR-01000003085-2', 'SR-01000003085-5', 'SR-01000003085-6', '5-(p-Aminobenzenesulphonamide)-3,4-dimethylisoxazole', 'BRD-K50859149-001-05-4', 'BRD-K50859149-001-10-4', 'Sulfanilamide, N(sup1)-(3,4-dimethyl-5-isoxazolyl)-', 'Sulfanilamide, N.sup1.-(3,4-dimethyl-5-isoxazolyl)-', 'Z90124784', '4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamid', 'F0848-0391', '4-amino-N-(3,4-dimethyl-5-isoxazolyl)benzene-sulfonamide', '4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide #', 'SULFANILAMIDE, N(1)-(3,4-DIMETHYL-5-ISOXAZOLYL)-', 'Sulfafurazole, European Pharmacopoeia (EP) Reference Standard', 'SULFANILAMIDE, N(SUP 1)-(3,4-DIMETHYL-5-ISOXAZOLYL)', 'Sulfisoxazole, United States Pharmacopeia (USP) Reference Standard', '4-amino-N-(3,4-dimethyl-2,5-dihydro-1,2-oxazol-5-ylidene)benzene-1-sulfonamide', 'InChI=1/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H', 'ALBB-014131', 'BB 0259593', 'FT-0631743', 'sulfisoxazole', 'Sulfisoxazole', '127-69-5']"	267.067762	0.6957900000000002	both	mcebio	pluskal_mce_1D3_D2_id
FZNCGRZWXLXZSZ-CIQUZCHMSA-N	FZNCGRZWXLXZSZ	OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O	OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	voglibose	['voglibose', '83480-29-9', 'Basen', 'Glustat', 'AO-128', 'AO 128', 'A-71100', '(1S,2S,3R,4S,5S)-5-((1,3-dihydroxypropan-2-yl)amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol', 'CHEMBL476960', 'DTXSID2021442', 'S77P977AG8', '3,4-Dideoxy-4-((2-hydroxy-1-(hydroxymethyl)ethyl)amino)-2-C-(hydroxymethyl)-D-epi-inositol', '(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol', '(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol', 'DTXCID901442', 'Voglibosum', 'Basen OD', 'Voglibose [INN]', 'CAS-83480-29-9', 'Basen (TN)', 'Voglibose [USAN:INN]', 'Voglibosum [INN-Latin]', 'Voglibosa [INN-Spanish]', 'N-(1,3-Dihydroxy-2-propyl)valiolamine', 'UNII-S77P977AG8', 'CCRIS 4540', 'NCGC00164595-01', 'Voglibose- Bio-X', '3,4-Dideoxy-4-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-2-C-(hydroxymethyl)-D-epi-inositol', 'VOG', 'VOGLIBOSE [JAN]', 'VOGLIBOSE [MI]', 'VOGLIBOSE [USAN]', 'VOGLIBOSE [MART.]', 'SCHEMBL5882', 'VOGLIBOSE [WHO-DD]', 'A 71100', '(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol', 'MLS003882582', 'Voglibose (JP17/USAN/INN)', 'CHEBI:32300', 'FZNCGRZWXLXZSZ-CIQUZCHMSA-N', 'BCPP000020', 'DTXSID501031239', 'HMS3414A17', 'HMS3678A17', 'Voglibose, >=97.0% (TLC)', '112653-29-9', 'HY-B0025', 'Tox21_112220', 'BDBM50263044', 's4101', 'AKOS015950839', 'Tox21_112220_1', 'CCG-267119', 'DB04878', 'NCGC00164595-02', '(1S,2S,3R,4S,5S)-5-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol', '3,4-DIDEOXY-4-[[2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]AMINO]-2-C-(HYDROXYMETHYL)-D-EPINOSITOL', 'BV164530', 'SMR002530327', 'NS00069197', 'A25630', 'D01665', 'AB01566929_01', 'SR-01000883931', 'Q-101310', 'Q7939403', 'SR-01000883931-1', 'BRD-K66850609-001-01-7', 'BRD-K66850609-001-07-4', '(1R,2R,3S,4R,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol', 'D-epi-Inositol, 3,4-dideoxy-4-((2-hydroxy-1-(hydroxymethyl)ethyl)amino)-2-C-(hydroxymethyl)-', 'voglibose', 'Voglibose', '83480-29-9']	267.131802	-4.492399999999994	both	mcebio	pluskal_mce_1D3_D3_id
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N	ZAVGJDAFCZAWSZ	O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	HYDROXYFASUDIL	['HYDROXYFASUDIL', '105628-72-6', 'Hydroxy-Fasudil', 'HA-1100', '1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine', '5-((1,4-Diazepan-1-yl)sulfonyl)isoquinolin-1(2H)-one', '5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one', 'FASUDIL IMPURITY 5', 'EYH4AU7P63', '5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one', 'CHEMBL1233300', 'HA 1100', 'HYDROXYFASUDIL;5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one', '5-[(1,4-Diazepan-1-yl)sulfonyl]isoquinolin-1(2H)-one', '2erz', '2etk', 'Hydroxyfasudil free base', 'Hydroxyfasudil free base?', 'UNII-EYH4AU7P63', 'Hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-1H-1,4-diazepine', 'Hydroxyfasudil; HA-1100', 'SCHEMBL123699', 'BDBM14031', 'DTXSID00147222', 'BCP29679', 'EX-A1499', 'BDBM50027431', 'MFCD01752417', 'NSC800768', 'AKOS015901259', 'CS-1599', 'DB04707', 'NSC-800768', '1H-1,4-Diazepine, hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-', 'SMP2_000084', 'NCGC00161406-01', 'NCGC00161406-02', 'NCGC00390704-02', 'AC-36853', 'AS-73041', 'HY-13911', 'SY345499', 'NS00071000', '5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol', 'A903986', '5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1(2H)-one', 'BRD-K77793136-003-01-4', 'BRD-K77793136-003-02-2', 'Q27095449', '5-(1,4-DIAZEPAN-1-YLSULFONYL)-1(2H)-ISOQUINOLINONE', '1(2H)-ISOQUINOLINONE, 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL)-', '1-[(1,2-Dihydro-1-oxo-5-isoquinolinyl)sulfonyl]hexahydr o-1H-1,4-diazepine hydrochloride', 'DB-005654', 'FT-0660315', 'HYDROXYFASUDIL', 'Hydroxyfasudil', '105628-72-6']	307.099062	0.8755599999999997	positive	mcebio	pluskal_mce_1D3_D3_id
BNFRJXLZYUTIII-UHFFFAOYSA-N	BNFRJXLZYUTIII	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1	Efaproxiral	['Efaproxiral', '131179-95-8', 'RSR13', 'Efaproxyn', '2-(4-(2-((3,5-Dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanoic acid', 'RSR-13', '2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoic acid', '2-(4-(((3,5-dimethylanilino)carbonyl)methyl)phenoxy)-2-methylpropionic acid', 'J81E81G364', '2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID', 'Propanoic acid, 2-(4-(2-((3,5-dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methyl-', 'Propanoic acid, 2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methyl-', '2-Dacmpp', 'Efaproxiral [USAN:INN]', 'Rsr 13', '2-(4-((3,5-Dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanic acid', 'RQ3', 'UNII-J81E81G364', '2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoic acid', '2-[4-[(3,5-Dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methylpropanic acid', 'Efaproxiral [USAN]', 'EFAPROXIRAL [MI]', 'EFAPROXIRAL [INN]', 'Efaproxiral (USAN/INN)', 'EFAPROXIRAL [VANDF]', 'EFAPROXIRAL [MART.]', 'EFAPROXIRAL [WHO-DD]', 'CHEMBL18901', 'SCHEMBL1649963', 'DTXSID40156934', 'BNFRJXLZYUTIII-UHFFFAOYSA-N', 'BCP21583', 'AKOS016003776', 'AC-5018', 'CS-4950', 'DB08486', 'NCGC00390260-01', 'HY-13619', 'MS-25216', 'FT-0667823', 'NS00068466', 'D03961', 'F85273', 'EN300-18568053', 'Q5347186', '2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid', '170787-99-2', 'Efaproxiral (sodium)', 'Efaproxiral sodium', 'RSR13 SODIUM', 'Sodium 2-(4-(2-((3,5-dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanoate', 'Efaproxiral sodium [USAN]', 'RSR-13 SODIUM', '3L83QP52XI', '170787-99-2 (sodium)', 'Efaproxiral sodium (USAN)', 'Sodium 2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methylpropanoate', 'Propanoic acid, 2-(4-(2-((3,5-dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methyl-, monosodium salt', 'Efaproxiral  Sodium', 'RSR 13 sodium', 'sodium;2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate', 'UNII-3L83QP52XI', '2-(4-(2-((3,5-dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanoic acid monosodium salt', 'Revaproxyn', '2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid monosodium salt', 'EFAPROXIRALSODIUM', 'SCHEMBL3763811', 'CHEMBL2107744', 'DTXSID50168942', 'HMS3652L04', 'EFAPROXIRAL SODIUM [MART.]', 'BCP07458', 'EFAPROXIRAL SODIUM [WHO-DD]', 'EX-A4942', 'HY-13619A', 'MFCD02093864', 's4263', 'AKOS015896245', 'sodium 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate', 'AC-5019', 'CCG-268204', 'CS-4949', 'AS-56984', 'E1356', 'FT-0658052', 'SW219343-1', 'A51048', 'D03962', 'A811239', 'Q27257521', '2-(4((((3,5-Dimethylphenyl)amino)carbonyl)methyl)-phenoxy)-2-methyl propionic acid', '2-(4-(((3,5-DIMETHYLANILINO)CARBONYL)METHYL)-PHENOXY)-2-METHYLPROPIONIC ACID SODIUM', 'SODIUM 2-(4-{[(3,5-DIMETHYLPHENYL)CARBAMOYL]METHYL}PHENOXY)-2-METHYLPROPANOATE', 'sodium,2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoate', '2-(4-(2-((3,5-dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanoic  acid monosodium  salt', '2-[4-[2-[(3,5-dimethylphenyl) amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid monosodium salt', 'sodium 2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl]phenoxy]-2-methyl-propanoate', 'RSR13 (sodium)', 'Efaproxiral', 'Efaproxiral (sodium)', '170787-99-2']	341.162708	2.7194900000000004	both	mcebio	pluskal_mce_1D3_D3_id
AWHLTHOHBAGPMY-UHFFFAOYSA-N	AWHLTHOHBAGPMY	Cc1cc(NC(=O)CCc2ccccc2)c(O)cc1	Cc1cc(NC(=O)CCc2ccccc2)c(O)cc1	N-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide	['N-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide', '393121-74-9', 'AA147', 'ATF6-activator-147', 'Cambridge id 6538059', 'ATF6 agonist compound A147?', 'CHEMBL4581284', 'SCHEMBL23172131', 'STK090998', 'AKOS003262892', 'MS-23601', 'HY-124293', 'CS-0086138', 'F88729', 'AB00109824-01', 'SR-01000236760', 'SR-01000236760-1', 'Z790323406', 'AA 147', 'ATF6 agonist compound A147', 'N-(2-Hydroxy-5-methylphenyl)benzenepropanamide', 'N-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide', 'AA147', '393121-74-9']	255.125929	2.3194800000000004	both	mcebio	pluskal_mce_1D3_D3_id
DDHUTBKXLWCZCO-UHFFFAOYSA-N	DDHUTBKXLWCZCO	COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1	COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1	Pinaverium	['Pinaverium', '59995-65-2', '4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium', 'Pinaverium ion', 'Pinaverium cation', '4-(2-Bromo-4,5-dimethoxybenzyl)-4-(2-(2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy)ethyl)morpholin-4-ium', 'NCGC00181763-01', 'U2368VVE7O', 'UNII-U2368VVE7O', 'Morpholinium, 4-((2-bromo-4,5-dimethoxyphenyl)methyl)-4-(2-(2-(6,6-dimethylbicyclo(3.1.1)hept-2-yl)ethoxy)ethyl)-', '4-(6-Bromoveratryl)-4-(2-(2-(6,6-dimethyl-2-norpinyl)ethoxy)ethyl)morpholinium bromide', 'SCHEMBL312166', 'CHEMBL1909324', 'DTXSID90860655', 'CHEBI:135811', 'BDBM50101975', 'DB09090', 'Q1236146', '4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-{2-[2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy]ethyl}morpholin-4-ium', '53251-94-8', 'Pinaverium bromide', 'Dicetel', 'Pinaverium bromide [INN]', 'LAT-1717', 'Pinaverium bromide (INN)', 'DTXSID2048614', '4-(2-Bromo-4,5-dimethoxybenzyl)-4-(2-(2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy)ethyl)morpholin-4-ium bromide', 'Morpholinium, 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, bromide (1:1)', 'Pinaverii bromidum', 'Bromuro de pinaverio', 'Bromure de pinaverium', 'LAT 1717', 'Pinaverii bromidum [INN-Latin]', 'Bromure de pinaverium [INN-French]', 'Bromuro de pinaverio [INN-Spanish]', '4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium;bromide', 'EINECS 258-450-0', '7SCF54H12J', 'UNII-7SCF54H12J', 'PINAVERIUMBROMIDE-D4', 'SCHEMBL25474', 'Morpholinium, 4-(2-bromo-4,5-dimethoxy)benzyl-4-(2-(2-(6,6-dimethyl-2-norpinyl)ethoxy)ethyl)-, bromide', 'CHEMBL1909298', 'DTXCID9028540', '4-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1S,5S)-6,6-dimethylnorpinan-2-yl]ethoxy]ethyl]morpholin-4-ium bromide', 'BCP21168', 'Tox21_112949', 'MFCD01713435', 'AKOS015918115', 'GS-6842', '4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]-hept-2-yl)ethoxy]ethyl]morpholinium Bromide', 'CAS-53251-94-8', 'HY-111613', 'CS-0088569', 'FT-0673906', 'P2753', 'D07094', 'LAT 1717; LAT-1717; LAT1717', 'A870784', 'Q27268790', '4-(2-Bromo-4,5-dimethoxybenzyl)-4-{2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl}morpholin-4-ium bromide', '4-[(2-BROMO-4,5-DIMETHOXY-PHENYL)METHYL]-4-[2-[2-(6,6-DIMETHYLNORPINAN-2-YL)ETHOXY]ETHYL]-1-OXA-4-AZONIACYCLOHEXANE BROMIDE', '4-[(2-BROMO-4,5-DIMETHOXYPHENYL)METHYL]-4-[2-(2-{6,6-DIMETHYLBICYCLO[3.1.1]HEPTAN-2-YL}ETHOXY)ETHYL]MORPHOLIN-4-IUM BROMIDE', 'Morpholinium,4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, bromide', 'Pinaverium', 'Pinaverium bromide', '53251-94-8']	510.221347	4.312770000000003	positive	mcebio	pluskal_mce_1D3_D3_id
ZVXWFPTVHBWJOU-YYFGDFGFSA-N	ZVXWFPTVHBWJOU	O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CC(O)C12	O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	Deacetylasperulosidic acid	['Deacetylasperulosidic acid', '14259-55-3', 'Desacetylasperulosidic acid', '10-Deacetylasperulosidic acid', '00399V6E44', '(1S,4aS,5S,7aS)-1-(b-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid', '(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid', 'UNII-00399V6E44', 'Deacetyl asperulosidic acid', 'Desacetyl-asperulosidic-acid', 'DEACETYLASPELUROSIDIC ACID', 'DTXSID10931538', 'HY-N0594', 'AKOS030530176', 'AC-34578', 'Cyclopenta(c)pyran-4-carboxylic acid, 1alpha-(beta-D-glucopyranosyloxy)-1,4aalpha,5,7aalpha-tetrahydro-5beta-hydroxy-7-(hydroxymethyl)-', 'MS-26495', '1ST177766', 'CS-0009604', 'Q3604516', 'Q27231310', '(1S,4aS,5S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid', '(1S,4aS,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)-, (1.ALPHA.,4A.ALPHA.,5.BETA.,7A.ALPHA.)-', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)-, (1S,4AS,5S,7AS)-', 'DESACETYL ASPERULOSIDIC ACID', 'Cyclopenta[c]pyran-4-carboxylicacid, 1-(b-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)-,(1S,4aS,5S,7aS)-', 'Deacetylasperulosidic acid', 'Deacetylasperulosidic Acid', '14259-55-3']	390.116212	-3.3467	negative	mcebio	pluskal_mce_1D3_D3_id
KMNLXCBYBKHKSK-BKMJKUGQSA-N	KMNLXCBYBKHKSK	O=C(O)C1(c2cc3c(cc2)C(O)C(Cc2ccc(-c4ccccc4)cc2)CO3)CCCC1	O=C(O)C1(c2cc3c(cc2)[C@H](O)[C@@H](Cc2ccc(-c4ccccc4)cc2)CO3)CCCC1	CP-105696	"['CP-105696', '158081-99-3', 'CP-105,696', 'Pfizer 105696', 'CP 105696', 'CP105696', '1-(3-(4-phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid', 'CHEMBL51770', 'Z7354TW4BM', 'DTXSID7047308', ""Cyclopentanecarboxylic acid, 1-((3S,4R)-3-((1,1'-biphenyl)-4-ylmethyl)-3,4-dihydro-4-hydroxy-2H-1-benzopyran-7-yl)-"", ""Cyclopentanecarboxylic acid, 1-(3-((1,1'-biphenyl)-4-ylmethyl)-3,4-dihydro-4-hydroxy-2H-1-benzopyran-7-yl)-, (3S-trans)-"", ""1-((3S,4R)-3-([1,1'-biphenyl]-4-ylmethyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid"", '1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-chromen-7-yl]cyclopentane-1-carboxylic acid', 'UNII-Z7354TW4BM', 'CP105,696', 'CP 105,696', 'GTPL3368', 'SCHEMBL1898224', 'DTXCID5027308', 'EX-A3634', 'Tox21_300468', 'BDBM50037218', 'AKOS040741566', '1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]chroman-7-yl]cyclopentane-1-carboxylic Acid', 'NCGC00248070-01', 'NCGC00254407-01', 'HY-19193', 'MS-27591', 'CAS-158081-99-3', 'CS-0014935', 'CP-105,696, >=98% (HPLC)', 'Q27076889', '1-((3S,4R)-3-Biphenyl-4-ylmethyl-4-hydroxy-chroman-7-yl)-cyclopentanecarboxylic acid', 'CP-105696', 'CP-105696', '158081-99-3']"	428.198759	4.528140000000004	missing	mcebio	pluskal_mce_1D3_D3_id
JHJOOSLFWRRSGU-UHFFFAOYSA-N	JHJOOSLFWRRSGU	COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl	COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl	Fenchlorphos	"['Fenchlorphos', 'RONNEL', '299-84-3', 'Fenclofos', 'Fenchlorfos', 'Dermafos', 'Etrolene', 'Blitex', 'Ectoral', 'Korlan', 'Korlane', 'Nanchor', 'Nankor', 'Remelt', 'Trolene', 'Viozene', 'Rovan', 'Gesektin K', 'Trichlormetaphos', 'Phenchlorfos', 'Nanker', 'Trichlorometafos', 'Fenchloorfos', 'Dermaphos', 'Trolene 20L', 'Trolen', 'Dow ET 14', 'Dow ET 57', 'Ronnel [USAN]', 'Fenchlorfosu', 'Fenchlorophos', 'Fenchlorphos [ISO]', 'Dermafosu', 'ENT 23,284', ""Moorman's Medicated Rid-Ezy"", 'Trichlorometaphos', 'OMS 123', 'ET 14', 'ET 57', 'Fenclorvur', 'O,O-Dimethyl O-(2,4,5-trichlorophenyl) phosphorothioate', 'Dimethyl trichlorophenyl thiophosphate', 'Fenclofos [INN]', 'FENCLORFOS', 'Phosphorothioic acid, O,O-dimethyl O-(2,4,5-trichlorophenyl) ester', 'NSC-8926', 'Dimethyl (2,4,5-trichlorophenyl) phosphorothionate', '89RAG7SB3B', 'DTXSID2034885', 'CHEBI:82125', 'OMS-123', 'Fenclofos (INN)', 'Phenol, 2,4,5-trichloro-, O-ester with O,O-dimethyl phosphorothioate', 'ENT-23284', 'Ronnel (USAN)', 'O,O-Dimethyl-O-(2,4,5-trichlorphenyl)-thionophosphat', 'O-(2,4,5-Tricloro-fenil)-O,O-dimetil-monotiofosfato', 'O-(2,4,5-Trichloor-fenyl)-O,O-dimethyl-monothiofosfaat', 'O-(2,4,5-Trichlor-phenyl)-O,O-dimethyl-monothiophosphat', 'NCGC00163886-02', 'NCGC00163886-03', 'Fenchlorphos 10 microg/mL in Cyclohexane', 'Smear', 'Fenchlorphos 100 microg/mL in Cyclohexane', 'Thiophosphate de o,o-dimethyle et de o-(2,4,5-trichlorophenyle)', 'Dermafosu [Polish]', 'Ronnel [ANSI]', 'Fenchloorfos [Dutch]', 'DTXCID0014885', 'Caswell No. 724', 'Fenchlorfosu [Polish]', 'Fenclofosum', 'Fenclos', 'Fenclofosum [INN-Latin]', 'CAS-299-84-3', 'HSDB 667', 'NSC 8926', 'EINECS 206-082-6', 'UNII-89RAG7SB3B', 'EPA Pesticide Chemical Code 058301', 'BRN 1885571', 'Troline', 'AI3-23284', 'Fenchlorphos solution', 'O,O-Dimethyl O-(2,4,5-trichlorophenyl)thiophosphate', 'O,O-Dimethyl-O-(2,4,5-trichlorphenyl)-thionophosphat [German]', 'O-(2,4,5-Tricloro-fenil)-O,O-dimetil-monotiofosfato [Italian]', 'RONNEL [HSDB]', 'O-(2,4,5-Trichloor-fenyl)-O,O-dimethyl-monothiofosfaat [Dutch]', 'O-(2,4,5-Trichlor-phenyl)-O,O-dimethyl-monothiophosphat [German]', 'RONNEL [MI]', 'Phenol, 2,4,5-trichloro-, O-ester with O,O-dimethylphosphorothioate', 'Ronnel, analytical standard', 'Thiophosphate de O,O-dimethyle et de O-(2,4,5-trichlorophenyle) [French]', 'RONNEL [GREEN BOOK]', 'SCHEMBL19438', ""Moor Man's Medicated Rid-Ezy"", 'CHEMBL1871418', 'NSC8926', 'HMS2093B20', 'HY-B1093', 'Tox21_113416', 'Tox21_113425', 'Tox21_301334', 'O,4,5-trichlorophenyl) thiophosphate', 'AKOS015888330', 'Tox21_113416_1', 'CCG-213503', 'CS-4660', 'DB11456', 'O,4,5-trichlorophenyl) phosphorothioate', 'NCGC00163886-01', 'NCGC00163886-05', 'NCGC00255659-01', 'Thiophosphate de O,4,5-trichlorophenyle)', 'SBI-0206816.P001', 'WLN: GR BG DG EOPS & O1 & O1', 'NS00006758', 'C18986', 'D05753', 'G12134', 'AB01563101_01', 'Dimethyl (2,5-trichlorophenyl) phosphorothionate', 'Fenchlorphos, PESTANAL(R), analytical standard', 'Dimethyl O-(2,4,5-trichlorophenyl) thiophosphate', 'J-017721', 'O-(2,5-Tricloro-fenil)-O,O-dimetil-monotiofosfato', 'Q1853255', 'O,O-Dimethyl O-(2,4,5-trichlorophenyl) thiophosphate', 'O-(2,5-Trichloor-fenyl)-O,O-dimethyl-monothiofosfaat', 'O-(2,5-Trichlor-phenyl)-O,O-dimethyl-monothiophosphat', 'O,O-Dimethyl O-(2,4,5-trichlorophenyl) phosphorothionate', 'O,O-DIMETHYL O-2,4,5-TRICHLOROPHENYL PHOSPHOROTHIOATE', 'Phosphorothioic acid,O-dimethyl O(2,4,5-trichlorophenyl) ester', 'dimethoxy-sulfanylidene-(2,4,5-trichlorophenoxy)-$l^{5-phosphane', 'dimethoxy-sulfanylidene-(2,4,5-trichlorophenoxy)-lambda5-phosphane', 'Phenol,4,5-trichloro-, O-ester with O,O-dimethyl phosphorothioate', 'Phosphorothioic acid,O-dimethyl O-(2,4,5-trichlorophenyl) ester', 'phosphorothioic acid, O-(2,4,5-trichlorphenyl)-, O,O-dimethyl ester', 'dimethoxy-sulfanylidene-(2,4,5-trichlorophenoxy)-?^{5}-phosphane', 'methyl 2,4,5-trichlorophenyl methoxy(sulfanylidene)phosphonite', 'Fenchlorphos', 'Fenchlorphos', '299-84-3']"	319.899735	4.080490000000002	missing	mcebio	pluskal_mce_1D3_D3_id
ZZIKIHCNFWXKDY-GNTQXERDSA-N	ZZIKIHCNFWXKDY	CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O	CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O	Myriocin	['Myriocin', 'thermozymocidin', '35891-70-4', 'ISP-1', 'ISP-I', 'Myriocin from Mycelia sterilia', '(2S,3R,4R,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-eicosenoic acid', 'CHEBI:582124', 'YRM4E8R9ST', '(E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid', 'DTXSID9046360', '(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid', 'NCGC00163597-02', 'NCGC00163597-03', 'DTXCID7026360', '(+)-Myriocin', 'CAS-35891-70-4', 'SR-05000002333', 'UNII-YRM4E8R9ST', 'antibiotic ISP-I', 'VRP', 'Myriocin; ISP-1', 'Myriocin (ISP-1)', 'MYRIOCIN [MI]', 'Myriocin,mycella sterilia', 'CHEMBL55076', 'GTPL6664', 'SCHEMBL6542261', 'SCHEMBL8499386', '(E,2R,3S,4S)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid', 'ZZIKIHCNFWXKDY-GNTQXERDSA-N', 'HMS3649I03', 'HY-N6798', 'Tox21_112062', 'Tox21_113400', 'BDBM50461646', 'LMFA01060203', 'MFCD01632772', 'AKOS030568046', 'Tox21_112062_1', 'CCG-208239', 'CS-W020835', 'NCGC00163597-01', 'NCGC00163597-04', '6-Eicosenoic acid, 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-, (2S-(2R*,3S*,4S*,6E))-', 'NS00096641', 'C19914', 'F85634', 'Myriocin, Mycelia sterilia - CAS 35891-70-4', 'Q6948247', 'SR-05000002333-2', 'SR-05000002333-3', 'Myriocin from Mycelia sterilia, >=98% (HPLC), powder', '(2S,3R,4R,E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid', '6-EICOSENOIC ACID, 2-AMINO-3,4-DIHYDROXY-2-(HYDROXYMETHYL)-14-OXO-, (2S,3R,4R,6E)', 'Thermozymocidin;(2S,3R,4R,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-eicosenoic acid', 'Myriocin', 'Myriocin', '35891-70-4']	401.277738	2.309	both	mcebio	pluskal_mce_1D3_D3_id
UUMLTINZBQPNGF-UHFFFAOYSA-N	UUMLTINZBQPNGF	CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I	CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I	ioxilan	"['ioxilan', '107793-72-6', 'Oxilan', 'Ioxitol', 'Ioxilane', 'Ioxilanum', 'Oxilan-300', 'Oxilan-350', 'Loxilan', 'UNII-A4YJ7J11TG', 'A4YJ7J11TG', 'NSC-760056', 'CCRIS 6727', 'DTXSID0048717', 'Ioxilane [INN-French]', 'Ioxilanum [INN-Latin]', ""N-(2,3-Dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-N'-(2-hydroxyethyl)-2,4,6-triiodoisophthalamide"", 'Ioxilan [USAN:USP:INN]', '5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'DTXCID7028643', 'NSC 760056', 'NCGC00182070-02', 'Ioxilane (INN-French)', 'Ioxilanum (INN-Latin)', 'IOXILAN (MART.)', 'IOXILAN [MART.]', 'IOXILAN (USP-RS)', 'IOXILAN [USP-RS]', 'Ioxilan (USAN:USP:INN)', ""1,3-Benzenedicarboxamide, 5-(acetyl(2,3-dihydroxypropyl)amino)-N-(2,3-dihydroxypropyl)-N'-(2-hydroxyethyl)-2,4,6-triiodo-"", 'IOXILAN (USP IMPURITY)', 'IOXILAN [USP IMPURITY]', 'IOXILAN (USP MONOGRAPH)', 'IOXILAN [USP MONOGRAPH]', '1,3-BENZENEDICARBOXAMIDE, 5-(ACETYL(2,3-DIHYDROXYPROPYL)AMINO)-N1-(2,3-DIHYDROXYPROPYL)-N3-(2-HYDROXYETHYL)-2,4,6-TRIIODO-', 'CAS-107793-72-6', 'Imagenil', '1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N1-(2,3-dihydroxypropyl)-N3-(2-hydroxyethyl)-2,4,6-triiodo-', ""N-(2,3-dihydroxypropyl)-N'-(2- hydroxyethyl)-5-(N-(2,3-dihydroxypropyl) acetamido)-2,4,6-triiodoisophthal-amide"", ""N-(2,3-dihydroxypropyl)-N'-(2- hydroxyethyl)-5-[N-(2,3-dihydroxypropyl) acetamido]-2,4,6-triiodoisophthal-amide"", 'Ioxilan(400 mg)', 'IOXILAN [VANDF]', 'LOXILAN [VANDF]', 'IOXILAN [USAN]', 'IOXILAN [INN]', 'IOXILAN [JAN]', 'IOXILAN [MI]', 'Oxilan-300 (TN)', 'IOXILAN [WHO-DD]', 'Ioxilan (JAN/USP/INN)', 'SCHEMBL25634', 'IOXILAN [ORANGE BOOK]', 'CHEMBL1201075', 'V08AB12', 'CHEBI:135884', 'HMS3264D15', 'MOLI000985', 'Pharmakon1600-01503838', 'Tox21_113127', 'NSC760056', 'AKOS016014026', 'Tox21_113127_1', 'CCG-213210', 'DB09135', 'NCGC00182070-03', ""5-(N-2,3-dihydroxypropylacetamido)-2,4,6-triiodo-N-(2-hydroxyethyl)-N'-(2,3-dihydroxypropyl)isophthalamide"", 'MS-31454', 'HY-109513', 'CS-0031230', 'NS00007847', 'D02161', 'G12750', 'AB01563289_01', 'EN300-19767605', 'SR-01000883963', 'J-002011', 'Q6064819', 'SR-01000883963-1', '3-(3-Methyl-4-oxo-thiazolidin-2-ylideneamino)-benzoicacid', '5-(N-2,3-dihydroxypropylacetamido)-2,4,6-triiodo-N-(2-hydroxyethyl)-N -(2,3-dihydroxypropyl)-isophthalamide', 'N-(2,3-Dihdroxypropyl)-N -(2-hydroxyethyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodoiosphthalamide', 'N1-(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-N3-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'IOXILAN (400 MG)', 'FT-0627286', ""5-[Acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-N'-(2-hydroxyethyl)-2,4,6-triiodoisophthalamide"", 'ioxilan', 'Ioxilan', '107793-72-6']"	790.869759	-1.4784299999999988	negative	mcebio	pluskal_mce_1D3_D3_id
CBEQULMOCCWAQT-UHFFFAOYSA-N	CBEQULMOCCWAQT	Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1	Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1	Tripyrolidine	['Tripyrolidine', '1-(4-methylphenyl)-1-(2-pyridyl)-3-pyrrolidino prop-1-ene', '10191-42-1', 'Spectrum_000171', 'Prestwick0_000262', 'Prestwick1_000262', 'Spectrum2_000845', 'Spectrum3_000648', 'Spectrum4_000375', 'CBMicro_025332', 'Oprea1_093114', 'KBioGR_000869', 'KBioSS_000651', '(E)-2-(3-(pyrrolidin-1-yl)-1-p-tolylprop-1-enyl)pyridine', '2-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)prop-1-enyl]pyridine', 'DivK1c_000297', 'SPBio_000829', 'SPBio_002323', 'KBio1_000297', 'KBio2_000651', 'KBio2_003219', 'KBio2_005787', 'KBio3_001475', 'DTXSID80274469', 'CBEQULMOCCWAQT-UHFFFAOYSA-N', 'NINDS_000297', 'Q27163970', 'FT-0773110', '6138-79-0', 'Triprolidine (hydrochloride monohydrate)', '2-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride', 'Pyridine, 2-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-, hydrochloride (1:1)', 'Triprolidine (Hydrochloride)', 'Actidilon; Entra; Pro-Actidil; Pro-Entra', 'Pyridine, 2-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-, monohydrochloride', 'DB-052682', 'DB-053860', 'FT-0632369', '(E)-2-(3-(pyrrolidin-1-yl)-1-p-tolylprop-1-enyl)pyridine hydrochloride', '2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride', 'Tripyrolidine', 'Triprolidine (hydrochloride monohydrate)', '6138-79-0']	278.178299	3.753390000000003	positive	mcebio	pluskal_mce_1D3_D4_id
RXXJCNMVVRGOJB-UHFFFAOYSA-O	RXXJCNMVVRGOJB	COCCOCCOCCOCCOC(=O)OC[n+]1ccc(NC(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1	COCCOCCOCCOCCOC(=O)OC[n+]1ccc(NC(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1	Teglarinad	"['Teglarinad', '766501-75-1', 'Teglarinad [WHO-DD]', 'NUG9P5GWZB', 'Teglarinad ion', 'UNII-NUG9P5GWZB', 'Teglarinad cation', ""[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate"", ""4-((N'-(6-(4-Chlorophenoxy)hexyl))-N''-cyanocarbamimidamido)-1-(3-oxo-2,4,7,10,13,16-hexaoxaheptadecyl)pyridin-1-ium"", 'PyridiniuM, 4-[[[[6-(4-chlorophenoxy)hexyl]iMino](cyanoaMino)Methyl]aMino]-1-(3-oxo-2,4,7,10,13,16-hexaoxaheptadec-1-yl)-', 'Pyridinium,4-[[[[6-(4-chlorophenoxy)hexyl]imino](cyanoamino)methyl]amino]-1-(3-oxo-2,4,7,10,13,16-hexaoxaheptadec-1-yl)-', 'CHEMBL1181731', 'SCHEMBL17074712', 'NSC761189', 'NSC-761189', 'Q27285065', '432037-57-5', 'Teglarinad (chloride)', 'Teglarinad chloride', 'GMX1777', 'EB1627', 'GMX-1777 chloride', 'D6V5QYX9MZ', ""1-[[[[2-[2-[2-[2-Methoxyethoxy]ethoxy]ethoxy]ethoxy]carbonyl]oxy]methyl]-4-[N'-cyano-N''-[6-[4-chlorophenoxy]hexyl]guanidino]pyridinium chloride"", '432037-57-5 (chloride)', 'GMX-1777', 'EB-1627', ""[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate chloride"", 'UNII-D6V5QYX9MZ', 'Teglarinad chloride [USAN:INN]', 'GMX 1777', 'CHEMBL190412', 'SCHEMBL2672343', 'Teglarinad chloride (USAN/INN)', 'TEGLARINAD CHLORIDE [INN]', 'TEGLARINAD CHLORIDE [USAN]', 'TEGLARINAD CHLORIDE [WHO-DD]', 'HY-10080', 'MS-31058', 'CS-0002438', 'D09678', 'Q27276186', ""[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate;chloride"", ""4-((N'-(6-(4-CHLOROPHENOXY)HEXYL))-N'-CYANOCARBAMIMIDAMIDO)-1-(3-OXO-2,4,7,10,13,16-HEXAOXAHEPTADECYL)PYRIDIN-1-IUM CHLORIDE"", 'PYRIDINIUM, 4-((((6-(4-CHLOROPHENOXY)HEXYL)IMINO)(CYANOAMINO)METHYL)AMINO)-1-(3-OXO-2,4,7,10,13,16-HEXAOXAHEPTADEC-1-YL)-, CHLORIDE (1:1)', 'GMX1777; EB-1627', 'Teglarinad', 'Teglarinad (chloride)', '432037-57-5']"	636.279467	3.0693600000000023	positive	mcebio	pluskal_mce_1D3_D4_id
OQDKHYZVFZGSRC-DWJOQFFMSA-N	OQDKHYZVFZGSRC	C=C(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)C	C=C(C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C	141360-89-6	['141360-89-6', 'Ergosta-7,24(28)-dien-6-one, 2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)-', '(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one', 'CHEMBL260669', 'CHEBI:168800', 'DTXSID601163192', 'HY-N7693', 'AKOS040763740', 'AC-35122', 'MS-28846', 'CS-0135220', '(2I(2),3I(2),5I(2),22R)-2,3,14,20,22-Pentahydroxyergosta-7,24(28)-dien-6-one', 'Ergosta-7,24(28)-dien-6-one,2,3,14,20,22-pentahydroxy-, (2b,3b,5b,22R)-', '(2beta,3beta,5beta,22R)-2,3,14,20,22-Pentahydroxyergosta-7,24(28)-dien-6-one', 'Polyporusterone B', '141360-89-6', 'Polyporusterone B', '141360-89-6']	476.313789	2.9052000000000007	both	mcebio	pluskal_mce_1D3_D4_id
NAKUGCPAQTUSBE-IUCAKERBSA-N	NAKUGCPAQTUSBE	O=C1NC(Cc2cnc[nH]2)C(=O)N2CCCC12	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12	Cyclo(his-pro)	['Cyclo(his-pro)', 'Cyclo(-His-Pro)', '53109-32-3', 'Cyclo(L-His-L-Pro)', 'Cyclo(L-histidyl-L-proline)', 'MLS000028694', 'Q10817UXVT', 'CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR', 'SMR000058881', 'UNII-Q10817UXVT', 'L-His-L-Pro-DKP', '1w1t', 'Opera_ID_1205', 'L,L-cyclo(histidylprolyl)', 'Cyclo(histidyl-proline);Histidylproline diketopiperazine', 'cyclo[l-histidyl-l-prolyl]', 'CHEMBL188225', 'SCHEMBL2039884', 'SCHEMBL12228287', 'CHEBI:90039', 'DTXSID90962567', '(3S,8aS)-3-((1H-imidazol-4-yl)methyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione', 'HMS2234D12', 'MFCD00133207', 'CS-6320', 'DB02414', '(3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE', 'HY-101402', 'NS00069934', 'Q27286866', '(3S,8aS)-3-(1H-Imidazol-4-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione', '(3S,8aS)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione', '(3S,8aS)-3-[(1H-imidazol-5-yl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione', '(3S,8aS)-3-[(1H-imidazol-5-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione', '(3S,8AS)-3-(1H-IMIDAZOL-5-YLMETHYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO(1,2-A)PYRAZINE-1,4-DIONE', 'Cyclo(L-His-L-Pro-)', '936749-56-3', 'Cyclo(his-pro) (TFA)', '(3S,8AS)-3-((1H-imidazol-5-yl)methyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 2,2,2-trifluoroacetate', 'HY-101402A', 'MS-25358', 'CS-0104166', '(3S,8aS)-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;2,2,2-trifluoroacetic acid', 'Cyclo(histidyl-proline) (TFA); Histidylproline diketopiperazine (TFA)', 'Cyclo(his-pro)', 'Cyclo(his-pro) (TFA)', '936749-56-3']	234.111676	-0.6131100000000003	both	mcebio	pluskal_mce_1D3_D4_id
FRYICJTUIXEEGK-NNWVIVGYSA-N	FRYICJTUIXEEGK	CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3coc(=O)cc3)C(O)C3OC132	C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3coc(=O)cc3)[C@@H](O)[C@H]3O[C@]132	Desacetylcinobufotalin	['Desacetylcinobufotalin', '4099-30-3', 'De-O-acetylcinobufotalin', 'CHEMBL465444', 'HY-N0882', 'MFCD01740817', 'AKOS030526807', 'CS-3700', 'MS-27250', '5-[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-5,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.0,.0,.0,octadecan-6-yl]-2H-pyran-2-one', '5-[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-5,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one', 'Deacetylcinobufotalin', 'Desacetylcinobufotalin', 'Desacetylcinobufotalin', '4099-30-3']	416.219889	3.189180000000001	negative	mcebio	pluskal_mce_1D3_D4_id
SHZGCJCMOBCMKK-JFNONXLTSA-N	SHZGCJCMOBCMKK	CC1OC(O)C(O)C(O)C1O	C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O	6-Deoxy-L-Mannopyranose	['6-Deoxy-L-Mannopyranose', '6-Deoxy-L-Mannopyranoside', '6-Deoxy-L-Mannose', '6-Deoxy-Mannopyranose', '6-Deoxy-Mannopyranoside', '6-Deoxy-Mannose', 'L-Rha', 'L-Rhamnose', 'Rha', 'Rhamnose', 'L-Rhamnopyranose', 'L-(+)-RHAMNOSE', 'Mannose, 6-deoxy-', '(3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol', 'Rhamnopyranose', '73-34-7', 'L-Mannopyranose, 6-deoxy-', 'isodulcit', 'CHEBI:62346', '10485-94-6', 'DTXSID801019197', 'Deoxymannose', 'ramnose', 'L-rhamnoses', 'DL-Rhamnose', 'NSC-287050', '6-Deoxy-DL-mannose', '6-deoxy-l(+)-mannose', 'DL-Mannose, 6-deoxy-', 'Epitope ID:225177', 'l-rhamnose for biochemistry', 'Uridine diphosphate rhamnose', 'L-(+)-Rhamnose 1-hydrate', 'SCHEMBL713153', 'DTXCID5022647', 'CHEBI:26546', 'CHEBI:62345', 'DTXCID501477194', 'AKOS017343737', 'P-(6-deoxy-b-L-mannopyranosyl) ester', 'Mono(6-deoxy-b-L-mannopyranosyl) ester', 'BS-10029', 'P-(6-deoxy-beta-L-mannopyranosyl) ester', 'Mono(6-deoxy-beta-L-mannopyranosyl) ester', 'C00507', 'EN300-1697438', 'L-(+)-Rhamnose Hydrate = 6-Deoxy-L-mannose Monohydrate', 'WURCS=2.0/1,1,0/[a2211m-1x_1-5]/1/', '3615-41-6', '6-Deoxy-L-Mannopyranose', 'Rhamnose', '3615-41-6']	164.068473	-2.1938	missing	mcebio	pluskal_mce_1D3_D4_id
BMCZTYDZHNTKPR-UHFFFAOYSA-N	BMCZTYDZHNTKPR	COc1c(O)cc2CCN3Cc4c(ccc(OC)c4OC)CC3c2c1	COc1c(O)cc2CCN3Cc4c(ccc(OC)c4OC)CC3c2c1	(+/-)-Corypalmine	['(+/-)-Corypalmine', 'Corypalmine', '27313-86-6', 'dl-Corypalmine', '(R)-(+)-Corypalmine', '13063-54-2', 'dl-Tetrahydrojatrorrhizine', 'Corypalmine, (+/-)-', 'Discretinine', '2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol', '6018-40-2', '60ZPV7979L', '6H-Dibenzo[a,g]quinolizin-3-ol, 5,8,13,13a-tetrahydro-2,9,10-trimethoxy-', '6H-Dibenzo(a,g)quinolizin-3-ol, 5,8,13,13a-tetrahydro-2,9,10-trimethoxy-', 'Tetrahydrojateorrhizine', 'Tetrahydrojatrorrhizine', '2,9,10-trimethoxyberbin-3-ol', '( inverted exclamation markA)-Corypalmine', 'NoName_4241', '(+/-)-DISCRETININE', 'SCHEMBL231003', 'UNII-60ZPV7979L', 'Corypalmin; Corypalmine; Corypalmine, (-)-; l-Tetrahydrojatrorrhizine', 'CORYPALMINE DL-FORM [MI]', 'DTXSID30903555', 'BMCZTYDZHNTKPR-UHFFFAOYSA-N', 'HY-N0654', '(invertedexclamationmarkA)-Corypalmine', '(+/-)-TETRAHYDROJATRORRHIZINE', 'AKOS000277451', 'AKOS030633010', '(+/-)-TETRAHYDROJATTARRIHIZINE', 'AS-72901', 'CS-0009677', 'C74412', 'Q27263256', 'B0005-129029', '3,4,11-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphen-10-ol', '2,9,10-Trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-3-ol #', '5,8,13,13A-TETRAHYDRO-2,9,10-TRIMETHOXY-6H-DIBENZO(A,G)QUINOLIZIN-3-OL', 'Isoquino[2,1-b]isoquinoline, 4b,5,10,10a,11,12-hexahydro-2-hydroxy-3,8,9-tris(methoxy)-', 'FT-0624069', 'FT-0688342', '(+/-)-Corypalmine', 'Corypalmine', '27313-86-6']	341.162708	1.0050199999999998	positive	mcebio	pluskal_mce_1D3_D4_id
HXNFUBHNUDHIGC-UHFFFAOYSA-N	HXNFUBHNUDHIGC	O=c1nc2[nH][nH]cc-2c(=O)[nH]1	O=c1nc2[nH][nH]cc-2c(=O)[nH]1	2465-59-0	['2465-59-0', 'Oxypurinol', 'Oxipurinol', '1H-Pyrazolo[3,4-d]pyrimidine-4,6-diol', 'Alloxanthine', '4,6-Dihydroxypyrazolo[3,4-d]pyrimidine', 'Oxoallopurinol', '1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione', '184764-63-4', '1H-Pyrazolo[3,4-d]pyrimidine-4,6(2H,5H)-dione', '2H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione', 'Oxypurinol [USAN]', '187486-06-2', 'BW 555', 'NSC-76239', '187486-05-1', 'B. W. 55-5', 'Oxipurinol [INN]', 'BW 55-5', '1H,3H,9H-Alloxanthine', 'MFCD00056934', '4,6-Dihydroxypyrazolo(3,4-d)pyrimidine', '1H-Pyrazolo(3,4-d)pyrimidine-4,6-diol', 'DTXSID4035209', '4H-Pyrazolo[3,4-d]pyrimidin-4-one,  1,2-dihydro-6-hydroxy-', 'CHEBI:28315', 'G97OZE5068', '1,7-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione', 'Oxipurinol (INN)', '1H-Pyrazolo(3,4-d)pyrimidine,4,6(5H,7H)-dione', 'Oxypurinol (USAN)', '1H-PYRAZOLO(3,4-D)PYRIMIDINE-4,6(5H,7H)-DIONE', '1H-Pyrazolo[3,4-d]Pyrimidin-4,6-diol', 'Alloxanthin (VAN)', '1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione', 'Ossipurinolo [DCIT]', '1,7-Dihydro-4h-pyrazolo[3,4-d]pyrimidine-4,6(5h)-dione', 'Ossipurinolo', 'Oxipurinolum', '4h-pyrazolo[3,4-d]pyrimidin-4-one,1,2-dihydro-6-hydroxy-', 'Oxipurinolum [INN-Latin]', 'SMR000471889', 'EINECS 219-570-9', 'NSC 76239', 'EPA Pesticide Chemical Code 447509', 'UNII-G97OZE5068', 'AI3-50432', '1H-Pyrazolo(3,4-d)pyrimidine, 4,6(5H,7H)-dione', '6-Hydroxy allopurinol', '9H-purine-2,8-dione', '1H-Pyrazolo[3,6-diol', 'CHEMBL859', 'OXIPURINOL [WHO-DD]', 'SCHEMBL39154', 'MLS001332657', 'MLS001332658', 'Oxypurinol, analytical standard', 'SCHEMBL1438699', 'SCHEMBL8256426', 'DTXCID2015209', 'Oxypurinol, >=98% (HPLC)', 'HMS2234G23', 'HMS3373G16', 'AMY15720', 'NSC76239', '1H-Pyrazolo[3,6(5H,7H)-dione', 'Oxypurinol 100 microg/mL in Water', 'Tox21_301220', 'BDBM50423777', 'AKOS002337397', 'AKOS005166855', 'AKOS022171676', 'AB02032', 'CCG-321461', 'DB05262', '1H-Pyrazolo[3, 4,6(5H,7H)-dione', 'NCGC00247052-01', 'NCGC00255415-01', 'BP-30013', 'DS-14873', 'HY-19657', '6-Hydroxypyrazolo[3,4-d]pyrimidin-4-one', 'CAS-2465-59-0', 'DB-065490', 'CS-0016170', 'FT-0648966', 'FT-0667156', 'FT-0740012', 'C07599', 'D02365', 'EN300-1268328', '1,2-dihydropyrazolo[4,3-e]pyrimidine-4,6-dione', 'A817425', 'Q410588', 'W-202026', '2h-pyrazolo-[3,4-d]pyrimidine-4,6-(5h,7h)-dione', '2H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione', 'Z3015154132', '1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione', '4,5,6,7-tetrahydro-4,6-dioxo-pyrazolo-[3,4-d]-pyrimidine', '6-Hydroxy-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one #', '2465-59-0', 'Oxypurinol', '2465-59-0']	152.033425	0.3108599999999999	negative	mcebio	pluskal_mce_1D3_D4_id
ARJCBSRIPGJMAD-LLVKDONJSA-N	ARJCBSRIPGJMAD	NC(=O)c1noc(C(CCCC2CCCCC2)CC(=O)NO)n1	NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	348622-88-8	['348622-88-8', 'UK 383367', 'UK-383367', '(R)-5-(6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl)-1,2,4-oxadiazole-3-carboxamide', 'CHEMBL226630', '5-[(1R)-4-Cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl]-1,2,4-oxadiazole-3-carboxamide', '5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazole-3-carboxamide', '5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide', 'ARJCBSRIPGJMAD-LLVKDONJSA-N', 'CS-0414', '5-[(2R)-5-cyclohexyl-1-(hydroxycarbamoyl)pentan-2-yl]-1,2,4-oxadiazole-3-carboxamide', 'MLS006011234', 'SCHEMBL6430715', 'DTXSID30431303', 'EX-A4120', 'YNA62288', 'BDBM50216795', 's2224', 'AKOS024458022', 'CCG-267751', 'NCGC00346888-01', 'NCGC00346888-03', 'AC-31417', 'AS-16358', 'HY-13102', 'SMR004702994', 'SW219225-1', 'E98930', 'UK-383,367, >=98% (HPLC)', 'J-516574', '(3R)-6-cyclohexyl-N-hydroxy-3-(1,2,4-oxadiazol-5-yl)hexanamide', '5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4oxadiazole-3-carboxamide', '(betaR)-3-(Aminocarbonyl)-beta-(3-cyclohexylpropyl)-N-hydroxy-1,2,4-oxadiazole-5-propanamide', '5-{(1 R)-4-Cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazole-3-carboxamide', '3-(Aminocarbonyl)-?-(3-cyclohexylpropyl)-N-hydroxy-1,2,4-oxadiazole-5-propanamide', '348622-88-8', 'UK-383367', '348622-88-8']	324.179755	1.78878	both	mcebio	pluskal_mce_1D3_D4_id
UNBRKDKAWYKMIV-QWQRMKEZSA-N	UNBRKDKAWYKMIV	CCC(CO)NC(=O)C1C=C2c3c4c(c[nH]c4ccc3)CC2N(C)C1	CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1	methylergonovine	['methylergonovine', 'Methylergometrine', 'Methylergobasin', 'Methylergometrin', 'Methylergobasine', 'Methylergobrevin', 'Methylergonovin', 'Methergen', 'Partergin', '113-42-8', 'Basofortina', 'Ergotyl', 'Methylergometrine maleate', 'Metilergometrina', 'Metilergometrinio', 'Methylergometrinum', 'Methergine', 'Lysergic acid butanolamide', 'Ergometrine, methyl-', 'ME 277', 'Methylergometrinum [INN-Latin]', 'Metilergometrinio [INN-Spanish]', 'D-Lysergic acid-(+)-butanolamide-(2)', 'HSDB 3364', 'EINECS 204-027-0', 'UNII-W53L6FE61V', 'N-(alpha-(Hydroxymethyl)propyl)-D-lysergamide', 'W53L6FE61V', 'Methylergometrine (INN)', '(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', 'Lysergamide, N-((S)-1-(hydroxymethyl)propyl)-', '9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-6-methylergoline-8-carboxamide', '9,10-Didehydro-N-(alpha-(hydroxymethyl)propyl)-6-methyl-ergoline-8-beta-carboxamide', 'Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-6-methyl-, (8beta(S))-', 'D-lysergic acid 1-butanolamide', 'CHEMBL1201356', 'Methergin', 'NCGC00017258-04', 'Metilergometrina [DCIT]', '(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide', 'Ergoline-8-beta-carboxamide, 9,10-didehydro-N-((S)-1-(hydroxymethyl)propyl)-6-methyl-', 'METHYLERGOMETRINE [INN]', 'DTXCID303283', 'Methylergometrinum (INN-Latin)', 'Metilergometrinio (INN-Spanish)', 'Methylergometrine [INN:BAN]', 'DTXSID1023283', 'DTXSID00904978', 'Ergotyl (TN)', 'D-Lysergic acid-dl-hydroxybutylamide-2', 'CAS-113-42-8', 'H8D', 'Spectrum_000263', 'Prestwick3_000374', 'Spectrum2_000613', 'Spectrum3_000502', 'Spectrum5_001879', 'Biomol-NT_000154', '9,10-Didehydro-N-(1-(hydroxymethyl)-propyl)-D-lysergamide', '9,10-Didehydro-N-[1-(hydroxymethyl)-propyl]-D-lysergamide', 'Lopac0_000794', 'SCHEMBL78176', 'BSPBio_000527', 'BSPBio_002023', 'GTPL150', 'KBioSS_000743', 'METHYLERGONOVINE [MI]', 'DivK1c_000357', 'SPBio_000546', 'BPBio1_000442', 'BPBio1_000581', 'METHYLERGOMETRINE [HSDB]', 'METHYLERGONOVINE [VANDF]', 'CHEBI:92607', 'KBio1_000357', 'KBio2_000743', 'KBio2_003311', 'KBio2_005879', 'KBio3_001523', 'G02AB01', 'NINDS_000357', 'UNBRKDKAWYKMIV-QWQRMKEZSA-N', 'METHYLERGOMETRINE [WHO-DD]', 'Tox21_110809', 'BDBM50330860', 'Tox21_110809_1', 'CCG-204878', 'DB00353', 'SDCCGSBI-0050771.P005', '(8beta)-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-9,10-didehydroergoline-8-carboxamide', 'IDI1_000357', 'NCGC00017258-03', 'NCGC00017258-05', 'NCGC00017258-06', 'NCGC00017258-08', 'NCGC00017258-12', 'NCGC00024646-02', 'NCGC00024646-03', 'SBI-0050771.P004', 'AB00514664', 'NS00023683', 'D08207', 'AB00053497_03', 'D-LYSERGIC ACID-D-1-HYDROXYBUTYLAMIDE-2', 'EN300-6481358', 'Q424477', 'ERGOMETRINE MALEATE IMPURITY D [EP IMPURITY]', 'BRD-K34685430-001-01-1', 'BRD-K34685430-050-04-2', 'BRD-K34685430-050-06-7', '(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide', '(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide', '(8.BETA.)-N-((1S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYL-9,10-DIDEHYDROERGOLINE-8-CARBOXAMIDE', '(8BETA)-9,10-DIDEHYDRO-N-((1S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYLERGOLINE-8-CARBOXAMIDE', 'ERGOLINE-8BETA-CARBOXAMIDE, 9,10-DIDEHYDRO-N-((S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYL-', '57432-61-8', 'Methylergometrine (maleate)', 'Methylergonovine maleate', 'Erezingen', 'Methylergobasine maleate', 'IR84JPZ1RK', 'NSC-757104', 'Methylergonovine maleate [USP]', 'Methylergonovine maleate (USP)', 'Methylergonovine maleate salt', 'USAF uctl-8', 'Maleic acid, methyl ergonovine', 'EINECS 260-734-4', 'UNII-IR84JPZ1RK', 'Ergonovine, methyl-, maleate (1:1)', 'Methyl Ergonovine Maleate Salt', 'Methergine maleate', 'Methergine (TN)', '9,10-Didehydro-N-((S)-1-(hydroxymethyl)propyl)-6-methylergoline-8beta-carboxamide maleate (1:1) (salt)', 'SCHEMBL239437', 'SPECTRUM1500404', 'CHEBI:6874', 'CHEMBL1200843', 'HMS501B19', 'Methylergometrine maleate (JP17)', 'HMS1920N11', 'HMS2091F22', 'HMS2096K09', 'HMS3262O10', 'HMS3414F15', 'HMS3678F15', 'HMS3713K09', 'METHYLERGONOVINIUM BIMALEATE', 'Pharmakon1600-01500404', 'Tox21_500794', 'CCG-39168', 'METHYLERGONOVINE MALEATE [MI]', 'NSC757104', 'AKOS024282479', 'LP00794', 'METHYLERGOMETRINE MALEATE [JAN]', 'NSC 757104', 'METHYLERGONOVINE MALEATE [VANDF]', 'METHYLERGOMETRINE MALEATE [MART.]', 'METHYLERGONOVINE MALEATE [USP-RS]', 'NCGC00261479-01', '9,10-Didehydro-N-[(S)-1-(hydroxymethyl)propyl]-6-methylergoline-8beta-carboxamide maleate salt', 'Ergoline-8-carboxamide, 9,10-didehydro-N-((1S)-1-(hydroxymethyl)propyl)-6-methyl-, (8beta)-, (2Z)-2-butenedioate (1:1) (salt)', 'Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-6-methyl-, (8beta(S))-, (Z)-2-butenedioate (1:1) (salt)', 'METHYLERGOMETRINE MALEATE [WHO-DD]', 'HY-100988', 'CS-0020668', 'EU-0100794', 'METHYLERGONOVINE MALEATE [ORANGE BOOK]', 'C90308', 'D00680', 'M 2776', 'METHYLERGOMETRINE MALEATE [EP MONOGRAPH]', 'METHYLERGONOVINE MALEATE [USP MONOGRAPH]', 'N-[alpha-(Hydroxymethyl)propyl]-D-lysergamide Maleate', 'Q27280864', 'Methylergometrine maleate, European Pharmacopoeia (EP) Reference Standard', '[8?(S)]-9,10-Didehydro-N-[1-(hydroxymethyl)propyl]-6-methylergoline-8-carboxamide maleate', 'Methylergometrine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Methylergonovine maleate, United States Pharmacopeia (USP) Reference Standard', '(8beta)-9,10-Didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-ergoline-8-carbox-amide Maleate', '7054-07-1', '9,10-DIDEHYDRO-N-((S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYLERGOLINE-8.BETA.-CARBOXAMIDE MALEATE', 'ERGOLINE-8-CARBOXAMIDE, 9,10-DIDEHYDRO-N-(1-(HYDROXYMETHYL)PROPYL)-6-METHYL-, (8.BETA.(S))-, (Z)-2-BUTENEDIOATE', 'Methylergonovine maleate; Ryegonovin; Spametrin F', 'methylergonovine', 'Methylergometrine (maleate)', '57432-61-8']	339.194677	1.38686	positive	mcebio	pluskal_mce_1D3_D4_id
OHYGPBKGZGRQKT-XGQKBEPLSA-N	OHYGPBKGZGRQKT	CCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C	CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	Beclomethasone 17-Propionate	['Beclomethasone 17-Propionate', 'Beclomethasone 17-monopropionate', '5534-18-9', '17-BMP', 'Beclomethasone-17-monopropionate', 'UNII-5BGA9FD55H', '5BGA9FD55H', 'EINECS 226-888-1', '9-Chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate', 'DTXSID20203899', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-CHLORO-11-HYDROXY-16-METHYL-17-(1-OXOPROPOXY)-', '9-CHLORO-11B,17,21-TRIHYDROXY-16B-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17-MONOPROPIONATE', 'Pregna-1,4-diene-3,20-dione, 9-chloro-11,21-dihydroxy-16-methyl-17-(1-oxopropoxy)-, (11beta,16beta)-', 'BECLOMETHASONE DIPROPIONATE IMPURITY H (EP IMPURITY)', 'BECLOMETHASONE DIPROPIONATE IMPURITY H [EP IMPURITY]', 'Beclomethasone-17-monopropionate;17-BMP', 'Beclometasone 17-Propionate', 'SCHEMBL102219', 'CHEMBL2115116', 'DTXCID00126390', '9-Chloro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl Propanoate (Beclometasone 17-Propionate)', 'AKOS030254508', 'DB14221', '1,4-Pregnadien-9-alpha-chloro-16-beta-methyl-11-beta, 17,21-triol-3,20-dione17-propionate', 'HY-136239', 'CS-0120927', 'G12805', 'Q27261789', '(11beta,16beta)-9-Chloro-11,21-dihydroxy-16-methyl-17-(1-oxopropoxy)-pregna-1,4-diene-3,20-dione', '(9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate', '9-CHLORO-11.BETA.,21-DIHYDROXY-16.BETA.-METHYL-3,20-DIOXOPREGNA-1,4-DIEN-17-YL PROPANOATE', '9-CHLORO-11beta,21-DIHYDROXY-16beta-METHYL-3,20-DIOXOPREGNA-1,4-DIEN-17-YL PROPANOATE', '[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate', '9-Chloro-11|A,17,21-trihydroxy-16|A-methylpregna-1,4-diene-3,20-dione 17-propionate', 'Beclomethasone-17-monopropionate; 17-BMP', 'Beclomethasone 17-Propionate', 'Beclomethasone 17-propionate', '5534-18-9']	464.196566	3.125900000000001	negative	mcebio	pluskal_mce_1D3_D5_id
IRSCQMHQWWYFCW-UHFFFAOYSA-N	IRSCQMHQWWYFCW	Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2	Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2	82410-32-0	"['82410-32-0', 'Ganciclovir', 'Gancyclovir', 'Cytovene', 'Vitrasert', 'Zirgan', 'RS-21592', 'Ganciclovirum', '2-Amino-9-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-1H-purin-6(9H)-one', 'BW-759U', 'Cymevene', 'BW 759U', 'Virgan', ""2'-Nor-2'-deoxyguanosine"", ""2'-NDG"", 'BW 759', '9-[(1,3-Dihydroxy-2-propoxy)methyl]guanine', '9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine', 'MFCD00870588', '9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE', 'CHEBI:465284', '2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-3H-purin-6-one', '9-((1,3-Dihydroxy-2-propoxy)methyl)guanine', 'Hydroxyacyclovir', 'NSC-759656', '2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-1H-purin-6(9H)-one', 'P9G3CKZ4P5', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-', 'MLS000028481', 'Guanine, 9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-', 'DTXSID8041032', '2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one', '2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol', '2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one', '9-[[2-Hydroxy-1-(hydroxymethyl)ethoxy]methyl]guanine', 'NCGC00015471-02', 'HHEMG', 'SMR000058324', 'Biolf 62', 'Ganciclovirum [Latin]', '2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-ol', 'CAS-82410-32-0', '2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-3H-purin-6(9H)-one', '2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one', '2-amino-9-(2-hydroxy-1-hydroxymethylethoxymethyl)-6,9-dihydro-1H-6-purinone', 'Ganciclovir 100 microg/mL in Acetonitrile:Water', 'GCV', 'BIOLF-62', 'DTXCID6021032', '2-[(2-amino-6-hydroxypurin-9-yl)methoxy]propane-1,3-diol', 'Citovirax', 'Cymevan', 'Cymeven', 'BW-B 759U', '2-(2-Amino-1,6-dihydro-6-oxo-purin-9-yl)methoxy-1,3-propanediol', 'DRG-0018', '2-amino-9-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-1,9-dihydro-6H-purin-6-one', 'Vitrasert (TN)', 'Cytovene (TN)', 'CCRIS 9212', 'HSDB 6512', 'SR-01000075894', 'GCV & MSL', 'UNII-P9G3CKZ4P5', 'Ganciclovir (JAN/USP/INN)', '2-amino-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-1H-purin-6-one', 'Ganciclovir,(S)', '2-Amino-1,9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-6-H-purin-6-one', 'BW-795', 'MB3795', 'Prestwick_1068', 'ST-605', 'Zirgan (TN)', 'GCV & 1110U81', 'Ganciclovir [USAN:USP:INN:BAN:JAN]', 'Opera_ID_284', '2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purin-6-one', 'GANCICLOVIR [MI]', 'Prestwick0_000839', 'Prestwick1_000839', 'Prestwick2_000839', 'Prestwick3_000839', 'GANCICLOVIR [INN]', 'GANCICLOVIR [JAN]', 'Lopac-G-2536', 'BIOLF62', 'GANCICLOVIR [HSDB]', 'GANCICLOVIR [USAN]', 'CHEMBL182', 'EC 627-054-3', 'G 2536', 'GANCICLOVIR [VANDF]', 'SCHEMBL3033', 'GANCICLOVIR [MART.]', 'Lopac0_000539', 'BSPBio_000797', 'GANCICLOVIR [USP-RS]', 'GANCICLOVIR [WHO-DD]', 'MLS001077349', 'BIDD:GT0783', 'SPBio_002718', 'GANCICLOVIR [EMA EPAR]', 'BPBio1_000877', 'methyl)-1H-purin-6(9H)-one', 'SCHEMBL14491348', 'BDBM85707', 'GANCICLOVIR [EP IMPURITY]', 'GANCICLOVIR [ORANGE BOOK]', 'GANCICLOVIR [EP MONOGRAPH]', 'HMS1570H19', 'HMS2090K08', 'HMS2097H19', 'HMS2235C21', 'HMS3259B13', 'HMS3261L19', 'HMS3371H01', 'HMS3604L19', 'HMS3655M18', 'HMS3714H19', 'Pharmakon1600-01502362', 'GANCICLOVIR [USP MONOGRAPH]', 'ACT03317', 'BCP12705', 'NSC_3454', 'Tox21_110160', 'Tox21_500539', 'BBL029078', 'BDBM50237614', 'NSC759656', 'PDSP1_000816', 'PDSP2_000803', 's1878', 'STK801910', 'STL514515', '2-amino-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-3H-purin-6-one', 'AKOS004119898', 'AKOS026749928', 'AKOS037492029', 'Tox21_110160_1', 'Valganciclovir hydrochloride impurity a', 'AC-8069', 'CCG-204629', 'CS-2014', 'DB01004', 'Ganciclovir, >=99% (HPLC), powder', 'KS-1065', 'LP00539', 'NC00647', 'NSC 759656', 'SDCCGSBI-0050522.P002', '2-Amino-1,9-dihydro-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-6H-purin-6-one', 'SMP2_000038', 'NCGC00015471-01', 'NCGC00015471-03', 'NCGC00015471-04', 'NCGC00015471-05', 'NCGC00015471-06', 'NCGC00015471-08', 'NCGC00015471-16', 'NCGC00093928-01', 'NCGC00093928-02', 'NCGC00168567-01', 'NCGC00188980-01', 'NCGC00261224-01', '9-(1,3-dihydroxy-2propoxymethyl)guanine', 'BG164496', 'HY-13637', 'SY027981', '9-(1,3-dihydroxy-2-propoxymethyl)guanine', 'CAS_82410-32-0', '2-amino-9-((1,3-dihydroxypropan-2-yloxy)', '9-(1,3-dihydroxy-2-propoxymethyl)-guanine', 'EU-0100539', 'FT-0611007', 'FT-0668948', 'G0315', 'SW197135-3', 'EN300-49857', 'C07019', 'D00333', '9-[[(1,3-Dihydroxy-2-propyl)oxy]methyl]guanine', 'A840322', 'A935676', 'Ganciclovir, Antibiotic for Culture Media Use Only', 'Q417640', 'SR-01000721941', 'Q-201148', 'SR-01000075894-1', 'SR-01000075894-4', 'SR-01000721941-3', 'Z594284200', 'Ganciclovir, European Pharmacopoeia (EP) Reference Standard', 'VALGANCICLOVIR HYDROCHLORIDE IMPURITY A [USP IMPURITY]', '2-[(2-amino-6-hydroxy-9H-purin-9-yl)methoxy]propane-1,3-diol', 'Ganciclovir, United States Pharmacopeia (USP) Reference Standard', 'Ganciclovir, Pharmaceutical Secondary Standard; Certified Reference Material', '2-((6-Hydroxy-2-imino-2,3-dihydro-9H-purin-9-yl)methoxy)propane-1,3-diol', 'Ganciclovir, 1.0 mg/mL (1% 1M HCl in Methanol), certified reference material', 'Guanine, 9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)- and MSL, neutralizing monoclonal antibody', ""BW 759; 2'-Nor-2'-deoxyguanosine"", '82410-32-0', 'Ganciclovir', '82410-32-0']"	255.096754	-1.8800399999999995	both	mcebio	pluskal_mce_1D3_D5_id
IISBACLAFKSPIT-UHFFFAOYSA-N	IISBACLAFKSPIT	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	Bisphenol A	"['Bisphenol A', '80-05-7', '2,2-Bis(4-hydroxyphenyl)propane', ""4,4'-Isopropylidenediphenol"", 'Diphenylolpropane', ""4,4'-Bisphenol A"", 'Bisphenol', 'Diano', 'Bisphenol-A', '2,2-Bis(p-hydroxyphenyl)propane', ""4,4'-(propane-2,2-diyl)diphenol"", 'Biphenol A', 'Parabis A', 'DIAN', ""p,p'-Isopropylidenebisphenol"", 'Rikabanol', ""p,p'-Bisphenol A"", 'Bisferol A', '2,2-Di(4-phenylol)propane', 'Ipognox 88', 'Pluracol 245', ""p,p'-Dihydroxydiphenylpropane"", ""Phenol, 4,4'-(1-methylethylidene)bis-"", ""4,4'-Dihydroxydiphenylpropane"", 'Ucar bisphenol A', '4-[2-(4-hydroxyphenyl)propan-2-yl]phenol', ""Dimethylmethylene-p,p'-diphenol"", ""p,p'-Isopropylidenediphenol"", 'BPA', 'Bis(4-hydroxyphenyl)propane', 'Ucar bisphenol HP', ""4,4'-(1-Methylethylidene)bisphenol"", '2,2-Di(4-hydroxyphenyl)propane', ""4,4'-Isopropylidene diphenol"", '2,2-Bis(hydroxyphenyl)propane', ""p,p'-Dihydroxydiphenyldimethylmethane"", ""4,4'-Isopropylidenebisphenol"", 'Bis(4-hydroxyphenyl)dimethylmethane', 'Isopropylidenebis(4-hydroxybenzene)', 'Bis(4-hydroxyphenyl) dimethylmethane', ""4,4'-Dihydroxydiphenyldimethylmethane"", ""2,2-Bis-4'-hydroxyfenylpropan"", ""4,4'-Dihydroxy-2,2-diphenylpropane"", ""Phenol, 4,4'-isopropylidenedi-"", ""2,2-(4,4'-Dihydroxydiphenyl)propane"", ""4,4'-propane-2,2-diyldiphenol"", 'Phenol, (1-methylethylidene)bis-', ""4,4' Isopropylidinediphenol"", 'NCI-C50635', 'Dimethylbis(p-hydroxyphenyl)methane', ""2,2-Bis(4'-hydroxyphenyl)propane"", 'beta-di-p-hydroxyphenylpropane', 'Dimethyl bis(p-hydroxyphenyl)methane', 'Bisphenol A.', ""4,4'-Dihydroxydiphenyl-2,2-propane"", 'Bis(p-hydroxyphenyl)propane', 'CCRIS 95', ""Phenol, 4,4'-dimethylmethylenedi-"", '2,2-Bis (4-hydroxyphenol) propane', 'Propane, 2,2-bis(p-hydroxyphenyl)-', ""4,4'-Dimethylmethylenediphenol"", 'HSDB 513', '4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol', ""beta,beta'-Bis(p-hydroxyphenyl)propane"", 'DTXSID7020182', '4,4-ISOPROPYLIDENEDIPHENOL', 'NSC 1767', 'EINECS 201-245-8', '4,4[-Isopropylidenediphenol', ""BISPHENOL-A-3,3',5,5'-D4"", ""4,4'-Dihydroxdiphenylpropane"", 'UNII-MLT3645I99', 'BRN 1107700', '25766-59-0', ""4,4'-Isopropylidenebis[phenol]"", 'Bisphenol A (BPA)', 'CHEBI:33216', ""4,4'-(1-Methylethane-1,1-diyl)diphenol"", 'AI3-04009', '2,2-bis[4-Hydroxyphenyl]propane', 'MLT3645I99', '2, 2-Bis(4-hydroxyphenyl)propane', '2,2-bis(4-hydroxyphenyl) propane', 'NSC-1767', 'MFCD00002366', '2,2-(4,4-Dihydroxydiphenyl)propane', 'beta,beta-di-(p-hydroxyphenyl)propane', ""BISPHENOL-A-2,2',6,6'-D4"", '347841-41-2', 'DTXCID30182', 'BPA 157', 'EC 201-245-8', 'di-2,2-(4-Hydroxyphenyl)propane', ""2,2'-Bis(4-hydroxyphenyl)propane"", ""4,4'-ISOPROPYLIDENEDIPHENOL (BISPHENOL A)"", '4-06-00-06717 (Beilstein Handbook Reference)', '4,2-propane', ""2,2-di-(4'-Hydroxyphenyl)-propane"", '4,2-diphenylpropane', ""2,2-Bis(4,4'-hydroxyphenyl)propane"", 'NCGC00090952-07', "".beta.,.beta.'-Bis(p-hydroxyphenyl)propane"", ""Phenol,4'-isopropylidenedi-"", '27100-33-0', ""Bisphenol-A-2,2',3,3',5,5',6,6'-D8"", 'BISPHENOL A (USP-RS)', 'BISPHENOL A [USP-RS]', ""Phenol,4'-dimethylmethylenedi-"", ""2,4'-Dihydroxydiphenyl)propane"", 'Bisferol A [Czech]', '102438-62-0', 'WLN: QR DX1&1&R DQ', 'Propane,2-bis(p-hydroxyphenyl)-', '.beta.-Di-(p-hydroxyphenyl)propane', ""Phenol,4'-(1-methylethylidene)bis-"", ""4,4'-ISOPROPYLIDENEBIS(PHENOL)"", 'CAS-80-05-7', 'bisphenol A, sodium salt', 'bisphenol A, disodium salt', ""2,2-Bis-4'-hydroxyfenylpropan [Czech]"", 'bis-phenol-a', 'bis-phenol A', 'Bis Phenol A', 'Millad HBPA', '2OH', ""4,4'-ISOPROPYLIDENE-DIPHENOL"", 'bis(4-hyd roxyphenyl) dimethylmethane', ""4,4'-Isopropylidenediphenol C12-15 alcohol phosphite"", ""4,4'-bisphenol-A"", 'Bisphenol A, 97%', '2e2r', '2p7g', ""4, 4'-Bisphenol A"", 'Bisphenol A (4,4)', 'BISPHENOL A [MI]', 'Bisphenol A, >=99%', ""4,4'-isopropylidendiphenol"", 'BISPHENOL A [HSDB]', 'Bisphenol a(ring 13c12)', 'HIDORIN F 285', 'BIDD:PXR0120', 'Oprea1_215541', ""p, p'-Isopropylidenediphenol"", 'SCHEMBL15062', 'bis(4-hydroxyphenyl)-propane', '96152-48-6', 'MLS001055461', 'BIDD:ER0208', ""4,4'-Isopropylidenedi-Phenol"", ""p, p'-Dihydroxydiphenylpropane"", '(1-methylethylidene)bis-Phenol', '2, 2-Di(4-phenylol)propane', ""4,4'-Isopropylidenediphenol B"", 'CHEMBL418971', 'GTPL7865', ""4, 4'-Dihydroxydiphenylpropane"", '2, 2-Bis(hydroxyphenyl)propane', '.beta.-di-p-hydroxyphenylpropane', ""4,4'-Dimethylmethylenedi-Phenol"", ""4,4'-Isopropylidendiphenol dust"", 'BDBM29608', 'beta-Di-(p-hydroxyphenyl)propane', 'BP_01 (BPA)', 'BPA 154', 'NSC1767', '2,2-bis(p-hydroxyphenyl)-propane', 'HMS2866B07', 'HMS3749E11', 'KUC105370N', '2,2-di(p-hydroxy-phenyl-)propane', ""4,4'-Isopropylidenediphenol, 8CI"", '2,2-bis-(p-hydroxyphenyl)-propane', 'CS-B1737', 'NSC17959', '2,2-bis-(4-hydroxy phenyl)propane', '2,2-bis-(4-hydroxyphenyl) propane', '2,2-bis-(4-hydroxyphenyl)-propane', 'Tox21_202992', 'Tox21_400088', '4,4?-(1-Methylethylidene)bisphenol', 'dimethyl  bis(p-hydroxyphenyl)methane', 'KSC-7-199', 'NSC-17959', 's6007', '2,2-bis-(4- hydroxyphenyl)-propane', ""p, p'-Dihydroxydiphenyldimethylmethane"", ""4,4'-(1-methylethylidene)bis-phenol"", ""4,4'-dihydroxy diphenyl-2,2-propane"", 'AKOS000119022', ""4, 4'-Dihydroxydiphenyl-2,2-propane"", ""4, 4'-Dihydroxydiphenyldimethylmethane"", 'CCG-214370', 'DB06973', ""beta, beta'-Bis(p-hydroxyphenyl)propane"", 'UPCMLD0ENAT5883875:001', 'NCGC00090952-01', 'NCGC00090952-02', 'NCGC00090952-03', 'NCGC00090952-04', 'NCGC00090952-05', 'NCGC00090952-06', 'NCGC00090952-08', 'NCGC00090952-09', 'NCGC00260537-01', 'HY-18260', 'SMR000315090', 'VS-02603', ""4,4'-(1-Methylethylidene)bisphenol, 9CI"", ""4,4'-ISOPROPYLIDENEDIPHENOL [INCI]"", 'Bisphenol A 100 microg/mL in Acetonitrile', ""1,1'-(1-Methylethylidene)bisphenylol, 9CI"", 'B0494', 'FT-0609178', 'FT-0663365', 'FT-0663366', 'FT-0663367', 'NS00008865', '872 - Bisphenols in 3% aqueous acetic acid', 'EN300-19430', 'Bisphenol A 2,2-Bis(4-hydroxyphenyl) propane', 'D77313', ""4,4'-Isopropylidenediphenol, analytical standard"", ""4,4'-ISOPROPYLIDENEDIPHENOL; BISPHENOL A"", 'Bisphenol A-d14 100 Amicrog/mL in Acetonitrile', 'A839823', 'AE-848/01247026', 'Q271980', 'SR-01000596928', 'SR-01000596928-1', '4,4 inverted exclamation marka-Isopropylidenediphenol', 'BRD-K41494493-001-04-7', 'Bisphenol A, certified reference material, TraceCERT(R)', 'F1284-0895', 'Z104473824', 'Bisphenol A, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H', 'BBL010647', 'STK801675', 'Bisphenol A-[13C2]', 'Bisphenol-A-[13C12]', 'Bisphenol A', 'Bisphenol A', '80-05-7']"	228.11503	2.3894600000000006	missing	mcebio	pluskal_mce_1D3_D5_id
XEAQIWGXBXCYFX-GUOLPTJISA-N	XEAQIWGXBXCYFX	COC1=CC(=O)OC(C=Cc2ccccc2)C1	COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1	Kawain	['Kawain', 'kavain', '500-64-1', '(+)-Kavain', 'Gonosan', 'L-KAWAIN', '(R)-(+)-Kavain', 'Kavain, dl-', 'Kawaih', 'D-Kawain', 'DTXSID5033595', 'W1ES06373M', 'NSC 112162', 'NSC-112162', '(+)-KAWAIN', 'CHEBI:6117', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-, (+)-', 'DTXCID3013595', '(R)-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one', '(R,E)-4-methoxy-6-styryl-5,6-dihydro-2H-pyran-2-one', 'KAWAIN (USP-RS)', 'KAWAIN [USP-RS]', 'Cavain', '2H-PYRAN-2-ONE, 5,6-DIHYDRO-4-METHOXY-6-STYRYL-, (R)-', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, (R-(E))-', '2H-PYRAN-2-ONE, 5,6-DIHYDRO-4-METHOXY-6-((1E)-2-PHENYLETHENYL)-, (6R)-', 'kavaine', 'UNII-W1ES06373M', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]-', 'Kavaform (TN)', 'CAS-500-64-1', 'EINECS 207-907-2', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-', 'KAWAIN [WHO-DD]', 'Prestwick2_000207', 'Prestwick3_000207', 'KAWAIN [MI]', 'BSPBio_000193', 'MLS002154236', 'SCHEMBL515202', 'BPBio1_000213', 'CHEMBL578607', '2,6-Heptadienoic acid, 5-hydroxy-3-methoxy-7-phenyl-, delta-lactone', 'CHEBI:92164', '4-Methoxy-6-(beta-phenylvinyl)-5,6-dihydro-alpha-pyrone', 'HMS1568J15', 'HMS2095J15', 'HMS2230N15', 'HMS3887G03', '5-Hydroxy-3-methoxy-7-phenyl-2,6-heptadienoic acid gamma-lactone', 'HY-B1671', 'Tox21_200907', 'NSC112162', 's9409', 'AKOS030631732', 'CCG-266792', 'NCGC00091905-01', 'NCGC00091905-02', 'NCGC00091905-03', 'NCGC00091905-05', 'NCGC00258461-01', 'AC-35093', 'MS-23309', 'SMR001233508', 'AB00513818', 'CS-0013634', 'NS00080159', 'C09947', 'D08096', 'Q-100559', 'Q3194310', 'BRD-K09497549-001-03-6', '2H-Pyran-2-one,6-dihydro-4-methoxy-6-styryl-, (+)-', '2H-Pyran-2-one,6-dihydro-4-methoxy-6-styryl-, (R)-', '(2R)-4-methoxy-2-[(E)-styryl]-2,3-dihydropyran-6-one', '(R-(E))-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one', '(6R)-4-methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one', '2H-Pyran-2-one,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]-', 'Kawain', '(+)-Kavain', '500-64-1']	230.094294	2.4908900000000003	positive	mcebio	pluskal_mce_1D3_D5_id
HEVHTYMYEMEBPX-HZPDHXFCSA-N	HEVHTYMYEMEBPX	CC(N)COc1ccc(-c2cnc3ccc(NC(C)c4cc(F)ccc4)nn23)cc1	C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cc(F)ccc4)nn23)cc1	Taletrectinib (free base)	['Taletrectinib (free base)', '1505514-27-1', 'Taletrectinib', 'TALETRECTINIB FREE BASE', 'DS-6051', 'AB-106', 'Taletrectinib [INN]', 'DS-6051a', 'Taletrectinib [USAN]', 'W4141180YD', '3-[4-[(2R)-2-aminopropoxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine', '3-(4-((R)-2-Aminopropoxy)phenyl)-N-((R)-1-(3-fluorophenyl)ethyl)imidazo[1,2-b]pyridazin-6-amine', '3-(4-((2R)-2-Aminopropoxy)phenyl)-N-((1R)-1-(3-fluorophenyl)ethyl)imidazo(1,2-b)pyridazin-6-amine', 'Taletrectinib [USAN:INN]', 'TALETRECTINIB [WHO-DD]', 'CHEMBL4650989', 'SCHEMBL16467983', 'UNII-W4141180YD', 'EX-A4919', 'NSC836439', 'WHO 11404', 'AKOS040756869', 'HY-131003A', 'NSC-836439', 'TS-08915', 'CS-0131190', 'F78017', '3-{4-[(2R)-2-aminopropoxy]phenyl}-N-[(1R)-1-(3- fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine', 'Imidazo[1,2-b]pyridazin-6-amine, 3-[4-[(2R)-2-aminopropoxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]-', '1872396-20-7', '1505515-69-4', 'DS-6051b; AB-106', 'Taletrectinib (free base)', 'Taletrectinib', '1505515-69-4']	405.196489	2.942540000000002	positive	mcebio	pluskal_mce_1D3_D5_id
WJRRGYBTGDJBFX-UHFFFAOYSA-N	WJRRGYBTGDJBFX	Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C	Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C	602306-29-6	['602306-29-6', 'AZD5438', 'AZD-5438', 'AZD 5438', '4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine', 'CHEMBL488436', 'MMV676604', '4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-methylsulfonylphenyl)pyrimidin-2-amine', '276Z913G29', '4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine', '4-(1-isopropyl-2-methyl-1h-imidazol-5-yl)-N-[4-(methylsulfonyl)phenyl]pyrimidin-2-amine', 'WJRRGYBTGDJBFX-UHFFFAOYSA-N', 'FB8', '4-[2-METHYL-1-ISOPROPYL-1H-IMIDAZOL-5-YL]-N-[4-(METHYLSULFONYL)PHENYL]-2-PYRIMIDINAMINE', 'MLS006011033', 'GTPL8473', 'SCHEMBL5092360', 'CHEBI:91419', 'AMY2766', 'EX-A069', 'BCPP000368', 'DTXSID501025680', 'HMS3295K15', 'HMS3656B05', 'HMS3750K15', 'UNII-276Z913G29', 'BCP02271', 'AZD5438,AZD 5438', 'BDBM50246253', 'NSC799348', 's2621', 'AKOS005145565', 'BCP9000353', 'CCG-268315', 'EX-8669', 'NSC-799348', 'SB19462', 'NCGC00346617-01', 'NCGC00346617-09', 'AC-30292', 'AS-56007', 'HY-10012', 'SMR004700644', 'FT-0724554', 'SW219680-1', 'A24976', 'SR-05000022535', 'J-514234', 'SR-05000022535-1', 'BRD-K72414522-001-02-6', 'Q27074758', '4-(1-isopropyl-2-methylimidazol-5-yl)-2-(4-mesylanilino)pyrimidine', '4-(1-Isopropyl-2-methylimidazol-5-yl)-2-[4-(methylsulphonyl)anilino]pyrimidine', '2-Pyrimidinamine, 4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)-N-(4-     (methylsulfonyl)phenyl)-', '2-PYRIMIDINAMINE, 4-(2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL)-N-(4-(METHYLSULFONYL)PHENYL)-', '4-(2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl)-N-(4- (methylsulfonyl)phenyl)-2-pyrimidinamine', '4-[2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-N-[4-(methylsulfonyl)phenyl]-2-pyrimidinamine', '4-[2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-N-[4-(methylsulfonyl)phenyl]-2-pyrimidinamine and N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine', '2-Pyrimidinamine,4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-N-[4-(methylsulfonyl)phenyl]-', 'ACT06825', '602306-29-6', 'AZD-5438', '602306-29-6']	371.141596	2.07256	both	mcebio	pluskal_mce_1D3_D5_id
VDKNIVFIPSLUFD-RGVLZGJSSA-N	VDKNIVFIPSLUFD	O=C(NN=Cc1ccc(Sc2ccccn2)o1)c1cc(F)ccc1	O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1	352336-36-8	"['352336-36-8', 'MLS000544460', ""3-fluoro-N'-{[5-(pyridin-2-ylsulfanyl)furan-2-yl]methylidene}benzohydrazide"", 'CHEMBL4530754', '3-fluoro-N-[(E)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide', 'SCHEMBL11319180', 'BDBM231625', 'AKOS040733760', 'MS-25211', 'HY-133511', 'CS-0119618', 'EN300-182293', 'Z1853406715', '352336-36-8', 'MLS000544460', '352336-36-8']"	341.063426	3.403360000000002	both	mcebio	pluskal_mce_1D3_D5_id
PWKSKIMOESPYIA-BYPYZUCNSA-N	PWKSKIMOESPYIA	CC(=O)NC(CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)O	N-Acetyl-L-cysteine	['N-Acetyl-L-cysteine', 'acetylcysteine', '616-91-1', 'N-Acetylcysteine', 'mercapturic acid', 'Acetadote', 'L-Acetylcysteine', 'Broncholysin', 'Mucomyst', 'Fluimucetin', 'N-Acetyl-cysteine', 'Fluimucil', 'Parvolex', 'Respaire', 'Acetein', 'Flumucetin', 'Fluprowit', 'Airbron', 'Brunac', 'Fabrol', 'Mucosil', 'L-Cysteine, N-acetyl-', 'Fluimicil Infantil', 'N-Acetyl cysteine', 'Acetilcisteina', 'Acetylcysteinum', 'Mucosolvin', 'Syntemucol', 'Lysomucil', 'Mucofilin', 'acetyl cysteine', 'Inspir', 'Tixair', 'Mucolyticum Lappe', 'Mucolytikum Lappe', 'N-Acetyl-3-mercaptoalanine', '(R)-2-Acetamido-3-mercaptopropanoic acid', 'Mucolyticum', 'Cetylev', 'Exomuc', 'Neo-fluimucil', 'Ac-Cys-OH', 'Cysteine, N-acetyl-, L-', 'Mucolyticum-Lappe', 'N-Acetyl-L-(+)-cysteine', 'NAC-TB', 'Acetyl-L-cysteine', 'component of Naxid', 'Mercapturic acid, (R)-', 'Fluatox', 'Fluimicil', 'LNAC', 'Mucolator', 'Flumil', 'Mucret', '(R)-mercapturic acid', 'Muco sanigen', 'Oristar nalc', '(2R)-2-acetamido-3-sulfanylpropanoic acid', 'MUCOSIL-10', 'MUCOSIL-20', 'N-acetyi-l-cysteine', 'L-alpha-Acetamido-beta-mercaptopropionic acid', 'CCRIS 3764', 'Mucocedyl', 'N-acetyl-(R)-cysteine', 'NSC 111180', 'UNII-WYQ7N0BPYC', 'WYQ7N0BPYC', 'HSDB 3003', 'EINECS 210-498-3', '(2R)-2-Acetamido-3-sulfanyl-propanoic acid', 'Acetylcysteinum [INN-Latin]', 'Acetilcisteina [INN-Spanish]', 'Ilube (eye drops)', 'N-A-C Sustain', 'NSC-111180', '(r)-n-acetylcysteine', 'DTXSID5020021', 'CHEBI:28939', 'MFCD00004880', 'cysteine, N-acetyl-', 'RK-0202', 'DTXCID4021', 'MLS000028419', '(R)-2-acetylamino-3-mercaptopropanoic acid', '(2R)-2-acetylamino-3-sulfanylpropanoic acid', 'NSC111180', 'NCGC00022304-05', 'N-Acetyl-L-cysteine hydrochloride', 'SMR000058377', 'Acetylcysteine [USAN:USP:INN:BAN:JAN]', 'ACETYLCYSTEINE (II)', 'ACETYLCYSTEINE [II]', 'Acetylcysteinum (INN-Latin)', 'Acetilcisteina (INN-Spanish)', 'ACETYLCYSTEINE (MART.)', 'ACETYLCYSTEINE [MART.]', 'ACETYLCYSTEINE (USP-RS)', 'ACETYLCYSTEINE [USP-RS]', 'Ilube', 'N-acetylcystein', 'ACETYLCYSTEINE (EP MONOGRAPH)', 'ACETYLCYSTEINE [EP MONOGRAPH]', 'N Acetylcysteine', 'ACETYLCYSTEINE (USP MONOGRAPH)', 'ACETYLCYSTEINE [USP MONOGRAPH]', 'Acid, Mercapturic', 'Acetylcysteine (USAN:USP:INN:BAN:JAN)', 'CAS-616-91-1', 'N Acetyl L cysteine', 'N-Acetyl-N-Cysteine', 'SR-01000075439', 'Acetylcysteine Ph. Eur.', 'DTXSID8048105', 'AcCys', 'N-acetyl-l-cys', 'Sodium 2-acetamido-3-mercaptopropionate', 'Tris-NAC', 'SC2', 'N-acetyl-L-cystein', 'Naxid (Salt/Mix)', 'N-Acety-L-Cysteine', 'Acetyl Cysteine,(S)', 'Acetylcysteine Injection', 'Opera_ID_452', 'MUCOMYST (TN)', 'Spectrum2_000086', 'Spectrum3_000287', 'Spectrum4_000137', 'Spectrum5_000764', 'CHEMBL600', 'NAC & TNF', 'ACETYLCYSTEINE [MI]', 'SCHEMBL5292', '(2R)-2-(acetylamino)-3-sulfanylpropanoic acid', 'ACETYLCYSTEINE [INN]', 'ACETYLCYSTEINE [JAN]', 'Lopac0_000081', 'ACETYLCYSTEINE [HSDB]', 'ACETYLCYSTEINE [USAN]', 'BSPBio_001794', 'KBioGR_000554', 'MLS001076125', 'MLS006011563', 'ACETYLCYSTEINE [VANDF]', 'SPECTRUM1500105', 'SPBio_000012', 'ACETYL CYSTEINE [INCI]', 'ACETYLCYSTEINE [WHO-DD]', 'Acetylcysteine(N-acetylcysteine)', 'BRONCHOLYSIN (MUCOLYTIC)', 'DTXCID6028076', 'CHEBI:22198', 'GTPL10945', 'KBio3_001294', 'N-Acetyl-L-cysteine, USP grade', 'R05CB01', 'S01XA08', 'V03AB23', 'Acetylcysteine (JP17/USP/INN)', 'HMS1920A11', 'HMS2091G11', 'HMS2234J22', 'HMS3260A04', 'HMS3655G11', 'HMS3715D03', 'HMS3884E04', 'HY-B0215', '2-Acetylamino-3-mercapto-propionate', 'ACETYLCYSTEINE [ORANGE BOOK]', 'Tox21_110877', 'Tox21_201078', 'Tox21_500081', 'acetylcysteine (n-acetyl-l-cysteine)', 'BDBM50420190', 'CCG-38902', 's1623', 'AKOS015841009', 'Tox21_110877_1', 'CCG-204176', 'DB06151', 'GS-3121', 'LP00081', 'SDCCGSBI-0050069.P002', '(R)-2-Acetamido-3-mercaptopropanoicacid', 'NCGC00015086-04', 'NCGC00022304-03', 'NCGC00022304-04', 'NCGC00022304-06', 'NCGC00022304-07', 'NCGC00022304-08', 'NCGC00022304-17', 'NCGC00022304-23', 'NCGC00258631-01', 'NCGC00260766-01', 'AC-16071', 'AC-24117', 'BP-12854', 'SBI-0051272.P003', 'A0905', 'AM20100502', 'EU-0100081', 'NS00069131', 'SW199597-2', '(2R)-2-acetylamino-3-mercapto-propionic acid', 'EN300-72028', 'A 7250', 'A-1100', 'C06809', 'D00221', 'L-Cysteine, N-acetyl- & Tumor necrosis factor', 'N-Acetyl-L-cysteine, BioXtra, >=99% (TLC)', 'AB00051908_02', 'AB00382974-12', 'AB00382974_13', 'L-.alpha.-Acetamido-.beta.-mercaptopropionic acid', 'Q375613', 'J-507685', 'N-Acetyl-L-cysteine & Tumor necrosis factor (TNF)', 'N-Acetyl-L-cysteine 100 microg/mL in Acetonitrile', 'SR-01000075439-1', 'SR-01000075439-3', 'SR-01000075439-5', 'BRD-K59058747-001-20-9', 'N-Acetyl-L-cysteine, cell culture tested, BioReagent', 'N-Acetyl-L-cysteine, Vetec(TM) reagent grade, 98%', 'F1905-7178', 'Z1143441555', 'CABC898A-E48B-4E13-9F72-98D0609A1854', 'N-Acetyl-L-cysteine, SAJ special grade, 98.0-102.0%', 'N-Acetyl-L-cysteine, Sigma Grade, >=99% (TLC), powder', 'Acetylcysteine, British Pharmacopoeia (BP) Reference Standard', 'Acetylcysteine, European Pharmacopoeia (EP) Reference Standard', 'Acetylcysteine, United States Pharmacopeia (USP) Reference Standard', 'N-Acetyl-L-cysteine, Pharmaceutical Secondary Standard; Certified Reference Material', 'NAC', 'DB-038288', 'N-Acetylcysteine; N-Acetyl-L-cysteine; NAC', 'N-Acetyl-L-cysteine', 'Acetylcysteine', '616-91-1']	163.030314	-0.4945	missing	mcebio	pluskal_mce_1D3_D5_id
KVHKWAZUPPBMLL-UHFFFAOYSA-N	KVHKWAZUPPBMLL	OC(c1cc(F)c(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F	OC(c1cc(F)c(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F	1359164-11-6	"['1359164-11-6', 'sr-2211', 'SR2211', 'SR 2211', ""2-Fluoro-4'-[[4-(4-pyridinylMethyl)-1-piperazinyl]Methyl]-alpha,alpha-bis(trifluoroMethyl)-[1,1'-biphenyl]-4-Methanol"", 'CHEMBL2137199', '1,1,1,3,3,3-hexafluoro-2-[3-fluoro-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol', ""1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol"", ""2-fluoro-4'-[[4-(4-pyridinylmethyl)-1-piperazinyl]methyl]-aa-bis(trifluoromethyl)-[1,1'-biphenyl]-4-methanol"", 'KVHKWAZUPPBMLL-UHFFFAOYSA-N', 'MLS004256334', 'SCHEMBL13974431', 'GTPL10144', 'ML310', 'EX-A7740', 'BDBM50005410', 'AKOS024458387', 'NCGC00379220-06', ""2-Fluoro-4'-[[4-(4-pyridinylmethyl)-1-piperazinyl]methyl]-|A,|A-bis(trifluoromethyl)-[1,1'-biphenyl]-4-methanol"", ""2-Fluoro-4'-[[4-(4-pyridinylmethyl)-1-piperazinyl]methyl]-a,a-bis(trifluoromethyl)-[1,1'-biphenyl]-4-methanol"", 'AS-16406', 'HY-16998', 'SMR003081219', 'DB-261021', 'CS-0013508', 'G14249', 'A899159', 'SR-03000002211', 'SR-03000002211-1', ""1,1,1,3,3,3-hexafluoro-2-(2-fluoro-4'-((4-(pyridin-4-ylmethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol"", ""2-Fluoro-4'-[[4-(4-pyridinylmethyl)-1-piperazinyl]methyl]-?,?-bis(trifluoromethyl)-[1,1'-biphenyl]-4-methanol"", 'L7P', 'J3.525.407B', '1359164-11-6', 'SR2211', '1359164-11-6']"	527.18076	4.973550000000005	both	mcebio	pluskal_mce_1D3_D5_id
ZVWPOIUAPXDLMB-UHFFFAOYSA-N	ZVWPOIUAPXDLMB	COc1cc2c(cc1)[nH]c(=O)c(C(c1nnnn1CCc1ccccc1)N1CCN(C3CCCCC3)CC1)c2	COc1cc2c(cc1)[nH]c(=O)c(C(c1nnnn1CCc1ccccc1)N1CCN(C3CCCCC3)CC1)c2	460330-27-2	['460330-27-2', 'GT 949', 'GT949', '3-((4-Cyclohexylpiperazin-1-yl)(1-phenethyl-1H-tetrazol-5-yl)methyl)-6-methoxyquinolin-2(1H)-one', 'CHEMBL5178416', 'Oprea1_348349', 'SCHEMBL20379881', 'EX-A5092', 'BDBM50595739', 'AKOS000698119', 'GT 949?', 'AC-37135', 'MS-29773', 'HY-114381', 'CS-0084891', '3-[(4-Cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one', '460330-27-2', 'GT 949', '460330-27-2']	527.300873	3.6505300000000025	missing	mcebio	pluskal_mce_1D3_D5_id
GBHKWXUSQTVIBN-UHFFFAOYSA-N	GBHKWXUSQTVIBN	CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1	CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1	Lin28-let-7a antagonist 1	['Lin28-let-7a antagonist 1', '2024548-03-4', '4-(7-(4-((Benzyloxy)carbonyl)piperazin-1-yl)-4,4-dimethyl-8-nitrochromeno[4,3-c]pyrazol-1(4H)-yl)benzoic acid', '4-[4,4-dimethyl-8-nitro-7-(4-phenylmethoxycarbonylpiperazin-1-yl)chromeno[4,3-c]pyrazol-1-yl]benzoic acid', '4-(7-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-4,4-dimethyl-8-nitrochromeno[4,3-c]pyrazol-1-yl)benzoic acid', 'Lin28-let-7 Inhibitor-1', 'CHEMBL4556019', 'GLXC-15090', 'AKOS040733600', 'BS-44552', 'HY-100692', 'CS-0019978', 'E74421', '4-(7-(4-((Benzyloxy)carbonyl)piperazin-1-yl)-4,4-dimethyl-8-nitrochromeno[4,3-c]pyrazol-1(4H)-yl)benzoicacid', 'Lin28-let-7a antagonist 1', 'Lin28-let-7a antagonist 1', '2024548-03-4']	583.206698	3.274210000000002	both	mcebio	pluskal_mce_1D3_D6_id
CNTHZPROCQHGOX-PGUFJCEWSA-N	CNTHZPROCQHGOX	CNCCC(CSc1ccccc1)Nc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1	CNCC[C@H](CSc1ccccc1)Nc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1	Desmorpholinyl Navitoclax-NH-Me	"['Desmorpholinyl Navitoclax-NH-Me', '2365172-82-1', 'Desmorpholinyl ABT-263-NH-Me', ""(R)-4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((4-((4-(methylamino)-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide"", 'SCHEMBL21179208', 'AKOS040757592', 'MS-31718', 'HY-131232', 'CS-0131289', 'G17471', '4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide', 'Desmorpholinyl Navitoclax-NH-Me', 'Desmorpholinyl Navitoclax-NH-Me', '2365172-82-1']"	917.269295	7.525730000000009	negative	mcebio	pluskal_mce_1D3_D6_id
GUBGYTABKSRVRQ-QUYVBRFLSA-N	GUBGYTABKSRVRQ	OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	maltose	['maltose', 'beta-maltose', '69-79-4', 'D-Maltose', '133-99-3', 'Maltobiose', 'D-(+)-Maltose', '4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose', 'Cextromaltose', 'Finetose', 'Maltodiose', 'Sunmalt', 'Malt sugar', 'INSULIN, (ARG-INSULIN)', 'Finetose F', 'Sunmalt S', '120022-04-0', 'R4B6462NGR', 'Maltose, pure', 'CHEBI:18147', 'beta-D-Cellobiose', 'beta-D-glucopyranose, 4-O-alpha-D-glucopyranosyl-', '4-O-alpha-D-Glucopyranosyl-D-glucose', 'NSC-760396', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol', 'BETA-D-GLUCOPYRANOSYL(1-4)-D-GLUCOPYRANOSE', '4-(alpha-D-Glucosido)-D-glucose', '4-(alpha-D-Glucopyranosido)-alpha-glucopyranose', 'beta-D-Maltose', 'cellobiose', 'D-Glucose, 4-O-alpha-D-glucopyranosyl-', 'B-D-GLUCOPYRANOSE, 4-O-A-D-GLUCOPYRANOSYL-', 'alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose', 'AI3-09089', 'Maltose anhydrous', 'Maltose HH', 'Maltose HHH', 'Advantose 100', 'Maltose, beta-', '(2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal', 'Maltose beta-anomer', 'UNII-R4B6462NGR', 'Maltroise', '1wdr', 'N9S', 'Glca1-4Glcb', 'Glcalpha1-4Glcbeta', 'Maltose (8CI)', 'SUNMALT-S', '2f5t', '.BETA.-MALTOSE', '.BETA.-D-MALTOSE', '.BETA.-D-CELLOBIOSE', 'SCHEMBL15064', 'MALTOSE .BETA.-ANOMER', '.beta.-D-Glucopyranose, 4-O-.alpha.-D-glucopyranosyl-', 'CHEMBL1908365', 'DTXSID901318570', 'HMS3264C14', 'Pharmakon1600-01301024', 'NSC760396', 'alpha-D-Glcp-(1->4)-beta-D-Glcp', 'AKOS016008531', 'CCG-231520', 'NCGC00389762-01', 'BS-10031', 'NS00069769', 'C01971', 'D70315', '4-O-(alpha-D-Glucopyranosyl)-beta-D-glucopyranose', 'BioReagent, for molecular biology, ~20% in H2O', 'alpha-D-glucopyranose-(1->4)-beta-D-glucopyranose', '857A38D2-86D7-41F1-BC3C-DADBC19CF9DC', 'D-Glucose, 4-O-alpha-D-glucopyranosyl- (6CI,9CI)', 'Q26914030', '(2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol', '(2R,3S,4S,5R,6R)-2-methylol-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol', 'MFCD00079443', 'WURCS=2.0/2,2,1/[a2122h-1b_1-5][a2122h-1a_1-5]/1-2/a4-b1', 'maltose', 'Maltose', '69-79-4']	342.116212	-5.397199999999993	missing	mcebio	pluskal_mce_1D3_D6_id
GPXLMGHLHQJAGZ-JTDSTZFVSA-N	GPXLMGHLHQJAGZ	CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1	CCOc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2cc1	nafcillin	['nafcillin', 'Naphcillin', '147-52-4', 'Nafcilina', 'Nafcilline', 'Nafcillinum', 'Nallpen', 'Nafcilin-1', 'Unipen', '(2-Ethoxy-1-naphthyl)penicillin', 'Nafcilina [INN-Spanish]', 'Nafcilline [INN-French]', 'Nafcillinum [INN-Latin]', '(2-ethoxy-1-naphthalenyl)penicillin', 'CHEBI:7447', 'Nafcillin sodium salt', 'HSDB 3133', 'Penicillin, (2-ethoxy-1-naphthalenyl)-', 'UNII-4CNZ27M7RV', '(2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'EINECS 205-690-9', '4CNZ27M7RV', '6-(2-ethoxy-1-naphthamido)penicillanic acid', 'Nafcillin (INN)', 'Penicillin, (2-ethoxy-1-naphthyl)-', 'BRN 0862393', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2-ethoxy-1-naphthalenyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', 'DTXSID8023343', 'Naphthamidopenicillin', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-', 'NAFCILLIN [INN]', 'Nafcilina (INN-Spanish)', 'Nafcilline (INN-French)', 'Nafcillinum (INN-Latin)', 'Nafcillin [INN:BAN]', '6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid', '(2S,5R,6R)-6-(2-ethoxynaphthalene-1-amido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2s,5r,6r)-6-[(2-ethoxy-1-naphthoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2-ETHOXY-1-NAPHTHALENYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S,5R,6R)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2-ethoxy-1-naphthalenyl)carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'nafcillina', '(2S,5R,6R)-6-(((2-ethoxynaphthalen-1-yl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-((2-ethoxy-1-naphthoyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-((2-ethoxynaphthalene-1-carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Nafcillin, Antibiotic for Culture Media Use Only', 'NAFCILLIN [MI]', 'NAFCILLIN [HSDB]', 'Prestwick0_000843', 'Prestwick1_000843', 'Prestwick2_000843', 'Prestwick3_000843', 'NAFCILLIN [VANDF]', 'Epitope ID:141583', 'NAFCILLIN [WHO-DD]', 'CHEMBL1443', 'SCHEMBL47797', 'BSPBio_000825', 'SPBio_002746', 'BPBio1_000909', 'DTXCID303343', 'GTPL10942', 'J01CF06', 'Ethoxynaphthamido Penicillin Sodium', 'BCP17447', 'HY-B0555', 'BDBM50103525', 'AKOS040744845', 'DB00607', '(2S,5R,6R)-6-({[2-(ethyloxy)naphthalen-1-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CS-0009511', 'C07250', 'D08242', 'EN300-24433472', 'Q1638852', 'W-108115', 'BRD-K18574842-323-03-3', '(2S,5R,6R)-6-(2-ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-6-(((2-ETHOXY-L-NAPHTHALENYL)CARBONYL)-AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '(2S-(2alpha,5alpha,6beta))-6-(((2-ETHOXY-L-NAPHTHALENYL)CARBONYL)-AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2-ETHOXY-1-NAPHTHALENYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S///', '7177-50-6', 'Nafcillin (sodium monohydrate)', 'Nafcillin sodium monohydrate', 'NAFCILLIN SODIUM', 'Nafcillin sodium salt monohydrate', 'Nafcil', 'Nafcillin sodium hydrate', 'Sodium Nafcillin Monohydrate', 'Wy 3277', 'WY-3277', 'DTXSID7045570', 'CHEBI:51919', '49G3001BCK', 'NSC-757108', 'NCGC00017070-01', 'CAS-7177-50-6', 'sodium;(2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate', 'Anhydrous nafcillin sodium', 'DTXCID5025570', 'Monosodium (2S,5R,6R)-6-(2-ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate monohydrate', 'SMR000653476', 'Nafcillin sodium [USAN]', 'Nafcillin natrium-1-wasser', 'UNII-49G3001BCK', 'Nafcillin sodium [USAN:USP]', 'Monosodium (2S,5R,6R)-6-(2-ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate monohydrate', 'MFCD01941128', 'Unipen (TN)', 'Nafcillin sodium (USP)', 'SCHEMBL65687', 'MLS001077264', 'MLS002222166', 'Nafcillin sodium salt anhydrous', 'Nafcillin sodium salt monohydrat', 'CHEMBL1568276', 'NAFCILLIN SODIUM [VANDF]', 'HY-B0555A', 'NAFCILLIN SODIUM [MART.]', 'NAFCILLIN SODIUM [USP-RS]', 'HMS1570J07', 'HMS2097J07', 'HMS2233C12', 'HMS3714J07', 'BCP17430', 'Tox21_110767', 's4042', 'AKOS025402388', 'NAFCILLIN SODIUM [ORANGE BOOK]', 'Tox21_110767_1', 'AC-8800', 'CCG-220843', 'CCG-269279', 'CL 8491', 'NSC 757108', 'NAFCILLIN SODIUM [USP MONOGRAPH]', 'NCGC00273482-01', 'Nafcillin sodium microg/mL in Acetonitrile', 'NAFCILLIN SODIUM MONOHYDRATE [VANDF]', 'NAFCILLIN SODIUM MONOHYDRATE [MART.]', 'NAFCILLIN SODIUM MONOHYDRATE [WHO-DD]', 'NAFCILLIN SODIUM SALT MONOHYDRATE [MI]', 'D00928', 'D82069', 'Q27122988', 'monohydrate of sodium salt of 6-(2-ethoxy-1-naphthamido)penicillanic acid', 'sodium 6beta-[(2-ethoxy-1-naphthoyl)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrate', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2-ETHOXY-1-NAPHTHALENYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, MONOHYDRATE, (2S,5R,6R)-', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2-ETHOXY-1-NAPHTHALENYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, MONOHYDRATE, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2-ethoxy-1-naphthalenyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2-ethoxy-1-naphthalenyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))-', 'sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'nafcillin', 'Nafcillin (sodium monohydrate)', '7177-50-6']	414.124943	1.5382600000000002	negative	mcebio	pluskal_mce_1D3_D6_id
QIQXTHQIDYTFRH-UHFFFAOYSA-N	QIQXTHQIDYTFRH	CCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCC(=O)O	stearic acid	['stearic acid', 'Octadecanoic acid', '57-11-4', 'n-Octadecanoic acid', 'Stearophanic acid', 'Cetylacetic acid', '1-Heptadecanecarboxylic acid', 'Pearl stearic', 'Stearex Beads', 'Octadecansaeure', 'Stearinsaeure', 'Vanicol', 'Hydrofol Acid 150', 'Century 1240', 'Glycon DP', 'Glycon TP', 'Industrene R', 'Stearate', 'Formula 300', 'Hydrofol 1895', 'Hystrene 7018', 'Hystrene 9718', 'Glycon S-80', 'Glycon S-90', 'octadecoic acid', 'Tegostearic 254', 'Tegostearic 255', 'Tegostearic 272', 'Hystrene 80', 'Humko Industrene R', 'Hydrofol acid 1655', 'Hydrofol acid 1855', 'Hystrene S-97', 'Hystrene T-70', 'Industrene 5016', 'Dar-chem 14', 'Emersol 120', 'Emersol 132', 'Hystrene 4516', 'Hystrene 5016', 'Groco 54', 'Groco 55', 'Groco 55L', 'Groco 58', 'Groco 59', 'Glycon S-70', 'Industrene 8718', 'Industrene 9018', 'Emersol 150', 'Kam 1000', 'Barolub FTA', 'FEMA No. 3035', 'Acidum stearinicul', 'C18:0', 'Caswell No. 801D', 'Oktadekansaeure', 'HY-Phi 1199', 'HY-Phi 1205', 'HY-Phi 1303', 'HY-Phi 1401', 'acide stearique', 'Kam 2000', 'Kam 3000', 'Steric acid', 'Century 1210', 'acide octadecanoique', 'Stearic acid, pure', 'PD 185', 'NAA 173', 'CCRIS 2305', 'Stearic acid 50', 'HSDB 2000', 'Emersol 153NF', 'Dervacid 3155', 'Purified stearic acid', 'Adeka sa 300', 'Century 1220', 'Century 1230', 'Emersol 6349', 'Hydrofol Acid 150 (VAN)', 'NSC 25956', 'Lunac S 40', 'Hydrofol Acid 1895', 'Prifac 2918', 'Promulsin', 'EPA Pesticide Chemical Code 079082', 'Vis-Plus', 'AI3-00909', 'UNII-4ELV7Z65AP', 'EINECS 200-313-4', 'n-Octadecylic acid', '4ELV7Z65AP', 'NSC-25956', 'Pristerene 4900', 'Hystrene S 97', 'Hystrene T 70', 'Stearic Acid Cherry', 'Edenor C18', 'Edenor ST 1', 'Sunfat 18S', 'BRN 0608585', 'Emersol 153', 'Selosol 920', 'Stearic acid (TN)', 'Hystrene 9718NF', 'Kortacid 1895', 'Lunac 30', 'CH3-[CH2]16-COOH', 'DTXSID8021642', 'Loxiol G 20', 'CHEBI:28842', 'Lunac S 20', 'Lunac S 30', 'Lunac S 90', 'Lunac S 90KC', 'Hystrene 9718NFFG', 'MFCD00002752', 'NSC-261168', 'CHEMBL46403', '17FA', 'DTXCID301642', 'EC 200-313-4', '4-02-00-01206 (Beilstein Handbook Reference)', 'NSC25956', 'FA 18:0', 'NCGC00091596-02', 'STEARIC ACID (II)', 'STEARIC ACID [II]', '400JB9103-88', 'A 1760', '68937-76-8', 'STEARIC ACID (MART.)', 'STEARIC ACID [MART.]', 'STEARIC ACID (USP-RS)', 'STEARIC ACID [USP-RS]', 'CH3-(CH2)16-COOH', 'Oktadekansaure', 'Stearicacid', 'Lunac', 'STEARIC ACID (EP MONOGRAPH)', 'STEARIC ACID [EP MONOGRAPH]', 'CAS-57-11-4', 'Isostearic acid EX', 'Haimaric MKH(R)', 'Prisorine 3501', 'Prisorine 3502', 'Prisorine 3508', 'Emersol 871', 'Emersol 875', 'Emery 875D', 'Emery 871', 'Unimac 5680', 'C-Lube 10', 'Stearic acid [JAN:NF]', 'octadecansaure', 'Stearinsaure', 'Stearophanate', 'Stearex', 'Tsubaki', 'n-Octadecanoate', 'Bassinic acid', 'Lactaric acid', 'Talgic acid', 'Doctor Plus', 'Edenor htict-n', '1hmr', '1hmt', '4fnn', 'Kiri stearic acid', 'Obeo Baby Bubble', 'Jinhwagwangsu Hair', 'Lunac YA', 'Palmitostearic acid', 'Stearic acid 70', 'Stearic acid, CP', 'Sterene 60b', 'Sterene 60r', 'EINECS 250-178-0', 'F 3 (lubricant)', 'Industrene 4518', 'Jinhwagwangsu Bubble', 'Nonsoul SK 1', 'Pristerene 4904', 'Pristerene 4910', 'Pristerene 4916', 'Pristerene 4963', 'Pristerene 4981', 'Pristerene 9429', 'Pristerene 9559', 'Pristerine 4989', 'CELOZOLE', 'fatty acid 18:0', 'Sterene 460', 'Industrene 5016K', 'Radiacid 0427', 'Edenor ST 20', 'Serfax MT 90', 'Stearic acid_ravikumar', 'Unister NAA 180', 'Century 1224', 'NORSOREX AP', 'Edenor HT-JG 60', 'Stearic acid (8CI)', 'Stearic acid, puriss.', 'Hyfac 410', 'Hyfac 420', 'Hyfac 421', 'Hyfac 422', 'Hystrene 7018 FG', 'Lunac S 50', 'Lunac S 98', 'Prifac 5905', '3v2p', '875D', '1-Heptadecanecarboxylate', 'Industrene 7018 FG', 'AFCO-Chem B 65', 'Heptadecanecarboxylic acid', 'Edenor C 18/98', 'Octadecanoic acid (9CI)', 'Stearic acid, >=98%', 'SCHEMBL659', 'Hystrene 9718 NF FG', 'bmse000485', 'STEARIC ACID [MI]', 'Emery 400 (Salt/Mix)', 'NEO-FAT 18S', 'STEARIC ACID [DSC]', 'STEARIC ACID [JAN]', 'Stearic acid (JP15/NF)', 'Stearic acid (JP17/NF)', 'Emersol 110 (Salt/Mix)', 'STEARIC ACID [FHFI]', 'STEARIC ACID [HSDB]', 'STEARIC ACID [INCI]', 'NOPCOCERA LU 6418', 'Stearic acid (reagent grade)', 'STEARIC ACID [VANDF]', 'WLN: QV17', 'STEARIC ACID [WHO-DD]', 'GTPL3377', 'WO 2', 'UNII-X33R8U0062', 'CELLBN FIRST CARE CLEANSER', 'NAA 180', 'Nonsoul SN 1 (*Sodium salt*)', 'SNA-2000 (*Sodium salt*)', 'Stearic acid, analytical standard', 'VLZ 200', 'S 30C', 'PURIFIED STEARIC ACID [NF]', 'Stearic acid, reagent grade, 95%', 'HY-B2219', 'ZENOL POWERFULX RECOVERYCREAM', 'Tox21_111154', 'Tox21_201887', 'Tox21_300562', 'BDBM50240485', 'LMFA01010018', 's5733', 'SA 200', 'Stearic acid, >=95%, FCC, FG', 'AKOS005716958', 'Tox21_111154_1', 'CCG-267314', 'DB03193', 'FA 1655', 'NSC 261168', 'X33R8U0062', 'NCGC00091596-01', 'NCGC00091596-03', 'NCGC00091596-04', 'NCGC00091596-05', 'NCGC00254456-01', 'NCGC00259436-01', 'E570', 'VS-03242', 'Stearic acid, puriss., >=98.5% (GC)', 'Stearic acid, SAJ first grade, >=90.0%', 'CS-0021598', 'G 270', 'NS00010335', 'S 300', 'S0163', 'EN300-19730', 'Stearic acid, SAJ special grade, >=95.0%', 'Stearic acid, Vetec(TM) reagent grade, 94%', 'C01530', 'D00119', 'EC 250-178-0', 'F70008', 'Stearic acid 50, tested according to Ph.Eur.', 'Q209685', 'SR-01000944717', 'STEARIC ACID (CONSTITUENT OF SAW PALMETTO)', 'Melting Point Standard 69-71C, analytical standard', 'SR-01000944717-1', 'Stearic acid, Grade I, >=98.5% (capillary GC)', 'Stearic acid, SAJ first grade, >=90.0%, powder', 'F0001-1489', 'STEARIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Stearic acid, certified reference material, TraceCERT(R)', 'Z104474964', 'CD7993EA-AD14-452A-A907-33376CC98790', 'Stearic acid, European Pharmacopoeia (EP) Reference Standard', 'Stearic acid, United States Pharmacopeia (USP) Reference Standard', 'Stearic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '18639-67-3', 'InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20', 'Prodhygine', 'Bonderlube 235', 'Stearic Acid (Powder/Beads/Flakes)', 'Stearic Acid 110', 'Stearic Acid 120', 'Stearic Acid 420', 'Stearic Acid NF Powder', 'Stearic Acid - 65%', 'Stearic Acid - 70%', 'Stearic Acid 153 NF', 'Stearic Acid & Glycerin', 'Stearic Acid, High Purity', 'Stearic acid-[13C18]', 'Stearic acid-2-[13C]', 'Stearic Acid Triple-Pressed', 'Triple Pressed Stearic Acid', 'Stearic Acid - High Purity', 'Agar Agar Type K-100 NF', 'Stearic Acid - Triple Pressed', 'Stearic Acid (Fragrance Grade)', 'Stearic Acid High Purity 90%', 'Stearic acid-1,2-[13C2]', 'Stearic Acid High Purity 90% V', 'Stearic Acid Flake 132 NF Flake', 'Stearic Acid 400 (Rubber Grade)', 'BBL012224', 'STL163565', 'T16-55F', 'BB 0268543', 'FT-0674650', 'FT-0689088', 'Vegetable Stearic Acid 7036 FG, Kosher, NF', 'stearic acid', 'Stearic acid', '57-11-4']	284.27153	6.332500000000007	missing	mcebio	pluskal_mce_1D3_D6_id
BTCFFMPDIBWZLF-UHFFFAOYSA-N	BTCFFMPDIBWZLF	Nc1cnc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1	Nc1cnc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1	TFAP	['TFAP', '1011244-68-0', 'N-(5-aminopyridin-2-yl)-4-(trifluoromethyl)benzamide', 'COX-1 Inhibitor IVTFAP', 'CHEMBL409023', 'MFCD12463359', 'N-(5-amino-2-pyridinyl)-4-(trifluoromethyl)-benzamide', 'N-(5-Amino-2-pyridinyl)-4-trifluoromethylbenzamide', 'SCHEMBL13428699', 'BTCFFMPDIBWZLF-UHFFFAOYSA-N', 'BCP30148', 'EX-A1925', 'BDBM50376381', 's6780', 'AKOS009334359', 'AC-36253', 'AS-68978', 'HY-112731', 'CS-0063093', 'D80512', 'J-000327', 'COX-1 Inhibitor IV;COX-1 Inhibitor IV pound TFAP pound(c)', 'TFAP', 'TFAP', '1011244-68-0']	281.077597	2.06426	positive	mcebio	pluskal_mce_1D3_D6_id
QMVPMAAFGQKVCJ-SNVBAGLBSA-N	QMVPMAAFGQKVCJ	CC(C)=CCCC(C)CCO	CC(C)=CCC[C@@H](C)CCO	D-Citronellol	['D-Citronellol', '1117-61-9', '(R)-(+)-beta-Citronellol', '(R)-Citronellol', '(3R)-3,7-dimethyloct-6-en-1-ol', '(R)-(+)-Citronellol', '6-Octen-1-ol, 3,7-dimethyl-, (3R)-', '(R)-3,7-Dimethyloct-6-en-1-ol', '(R)-beta-Citronellol', 'beta-Citronellol, (R)-', '6-Octen-1-ol, 3,7-dimethyl-, (R)-', '(R)-3,7-Dimethyl-6-octen-1-ol', 'UNII-P01OUT964K', 'P01OUT964K', '(+)-beta-Citronellol', 'CITRONELLOL, D-', 'EINECS 214-250-5', 'AI3-00204', 'CHEBI:10360', 'DTXSID00880647', '6-Octen-1-ol, 3,7-dimethyl-, (theta)-', 'FEMA No. 2309', '(+)-citronellol', '(R)-(+)-.beta.-Citronellol', 'b-citronellol', 'MFCD00063215', '(+)-A-Citronellol', '(+)-R-Citronellol', 'Hydrating Treatment Toner', 'CITRONELLOL [FCC]', 'CITRONELLOL [FHFI]', 'CITRONELLOL [INCI]', '(R)-(+)-ss-Citronellol', 'SCHEMBL21321', '(R)-(+)-beta -Citronellol', '(R)-3,7-dimethyl-6-octenol', '(R)-(+)- beta -Citronellol', 'CHEMBL1907993', 'Hydrating extra concentrate serum', '3,7-Dimethyl-6-octen-1-ol #', 'DTXCID601022015', '.BETA.-CITRONELLOL, (R)-', 'R-(+)-.BETA.-CITRONELLOL', '(R)-(+)-beta-Citronellol, 98%', '3,7-Dimethyl-(R)-6-Octen-1-ol', 'Purifying relief soothing gel essence', '3,7-Dimethyl-(3R)-6-Octen-1-ol', 'AKOS028108897', 'D-Citronellol;(R)-(+)--Citronellol', '.BETA.-CITRONELLOL, R-(+)-', 'LMPR0102010008', '6-Octen-1-ol,3,7-dimethyl-,(3R)-', 'NCGC00249168-01', '(R)-(+)-3,7-dimethyl-oct-6-en-1-ol', 'HY-124257', 'CS-0086047', 'NS00003343', 'C09849', 'F82355', 'A901635', 'Q418813', 'J-511419', 'D-Dihydrogeraniol', 'CITRONELLOL 70', 'CITRONELLOL 95', '(R)-(+)-b-Citronellol', 'CIRTONELLOL 90/92', '3,7 Dimethyl-6-octen-1-al', 'ODM', 'D-Citronellol; (R)-(+)-β-Citronellol', 'D-Citronellol', '(R)-Citronellol', '1117-61-9']	156.151415	2.751300000000001	missing	mcebio	pluskal_mce_1D3_D6_id
BCEHBSKCWLPMDN-MGPLVRAMSA-N	BCEHBSKCWLPMDN	CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1	C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1	Voriconazole	['Voriconazole', '137234-62-9', 'Vfend', 'UK-109496', '(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', '(+/-)-Voriconazole', 'Voriconazol', 'Voriconazolum', 'Vorikonazole', 'Voriconazole Vfend', 'UK-109,496', '(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol', 'DRG-0301', 'UK 109496', 'Voriconzole', 'VFEND I.V.', 'UNII-JFU09I87TR', 'JFU09I87TR', 'NSC-759888', '4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaS)-', 'VCZ', 'CHEBI:10023', 'MFCD00905717', 'Voriconazole, (+/-)-', 'CHEMBL638', 'USG4B1CD29', 'CPD000466350', 'C16H14F3N5O', '(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol', 'VRC', 'DTXSID5046485', 'NSC 759888', '173967-54-9', '188416-29-7', 'VORICONAZOLE (MART.)', 'VORICONAZOLE [MART.]', '(2R,3S)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-((1H)-1,2,4-triazol-1-yl)-butan-2-ol', '(alphaR,betaS)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol', '4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (R-(R*,S*))-', 'VORICONAZOLE (USP-RS)', 'VORICONAZOLE [USP-RS]', 'Voriconazole [USAN:INN:BAN]', 'VORICONAZOLE (EP MONOGRAPH)', 'VORICONAZOLE [EP MONOGRAPH]', 'VORICONAZOLE (USP MONOGRAPH)', 'VORICONAZOLE [USP MONOGRAPH]', 'SMR000466350', 'Vfend (TN)', 'DTXCID3026485', 'Voriconazole; (2R,3S)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', 'Voriconazole- Bio-X', '(alphaR,betaS)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol', 'Voriconazole in combination with MGCD290', 'VORICONAZOLE [MI]', 'VORICONAZOLE [INN]', 'VORICONAZOLE [JAN]', 'UNII-USG4B1CD29', 'VORICONAZOLE [USAN]', 'VORICONAZOLE [VANDF]', 'SCHEMBL36233', '2R,3S-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', 'MLS000759464', 'MLS001424082', 'MLS006010028', 'VORICONAZOLE [WHO-DD]', 'VORICONAZOLE [EMA EPAR]', 'Voriconazole (JP17/USP/INN)', 'AMY8903', 'J02AC03', 'Voriconazole, >=98% (HPLC)', 'BCPP000019', 'DTXSID201019420', 'HMS2051N09', 'HMS3260M22', 'HMS3713F12', 'Pharmakon1600-01502346', 'VORICONAZOLE [ORANGE BOOK]', '(2R,3S/2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', 'Tox21_500150', 'Voriconazole 2.0 mg/ml in Methanol', 'AC-823', 'BDBM50333117', 'NSC759888', 's1442', 'AKOS005145705', 'CCG-100941', 'CS-1227', 'DB00582', 'HY-W337569', 'KS-1157', 'NC00191', 'NCGC00164622-04', 'NCGC00164622-06', 'NCGC00164622-17', 'NCGC00260835-01', '4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaS)-rel-', 'BV164532', 'HY-76200', '( inverted exclamation markA)-Voriconazole', 'CS-0448910', 'NS00007182', 'SW197571-2', 'V0116', 'C07622', 'D00578', 'EN300-119515', 'AB00639948-04', 'AB00639948-06', 'AB00639948_07', 'AB00639948_08', 'Voriconazole, VETRANAL(TM), analytical standard', 'A807215', 'Q412236', 'J-006986', 'Z1521553720', 'Voriconazole, European Pharmacopoeia (EP) Reference Standard', 'Voriconazole, United States Pharmacopeia (USP) Reference Standard', '(2R,3S)-2,3-bis(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', '2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl) butan-2-ol', '4-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methylene]-1-oxo-1,3-thiazolidin-5-one', 'Voriconazole, Pharmaceutical Secondary Standard: Certified Reference Material', '(.ALPHA.R,.BETA.S)-A-(2,4-DIFLUOROPHENYL)-5-FLUORO-.BETA.-METHYL-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-4-PYRIMIDINEETHANOL', '(2R,3S)-2-(2,4-Difluoro-phenyl)-3-(5-fluoro-pyrimidin-4-yl)-1-[1,2,4]triazol-1-yl-butan-2-ol', '(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl) butan-2-ol', '(2R,3S)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol', '(2r,3s)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol', '2R,3S-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol-4-Pyrimidineethanol, ?-(2,4-difluorophenyl)-5-fluoro-?-methyl-?-(1H-1,2,4-triazol-1-ylmethyl)-,?(?R,?S)-', '4-PYRIMIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-5-FLUORO-.BETA.-METHYL-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (.ALPHA.R,.BETA.S)-REL-', '4-PYRIMIDINEETHANOL, A-(2,4-DIFLUOROPHENYL)-5-FLUORO-.BETA.-METHYL-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (.ALPHA.R,.BETA.S)-', 'Pfizer', 'Voriconazole - Vfend', 'Voriconazole', 'Voriconazole', '137234-62-9']	349.115045	2.06748	positive	mcebio	pluskal_mce_1D3_D6_id
NZGWDASTMWDZIW-MRVPVSSYSA-N	NZGWDASTMWDZIW	CC(C)=C1CCC(C)CC1=O	CC(C)=C1CC[C@@H](C)CC1=O	(+)-Pulegone	['(+)-Pulegone', 'Pulegone', '89-82-7', '(R)-Pulegone', 'd-Pulegone', '(R)-(+)-Pulegone', 'Pulegon', '(+)-(R)-Pulegone', '(1R)-(+)-p-Menth-4(8)-en-3-one', 'Pulegone, d-', 'Pulegone (natural)', 'Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (R)-', 'R-(+)-Pulegone', 'Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (5R)-', 'NSC 15334', 'FEMA No. 2963', '3-Methyl-6-isopropylidenecyclohexanone', 'CCRIS 5746', 'p-MENTH-4(8)-EN-3-ONE, (R)-(+)-', '4(8)-p-Menthen-3-one, delta-', '(5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one', 'EINECS 201-943-2', 'UNII-4LF2673R3G', 'CHEBI:35596', '5-Methyl-2-(1-methylethylidene)cyclohexanone, (R)-', 'AI3-11218', 'HSDB 8146', '(R)-2-Isopropylidene-5-methylcyclohexanone', '1beta-p-menth-4(8)-en-3-one', '4LF2673R3G', '(1R)-PULEGONE', '(5R)-2-isopropylidene-5-methylcyclohexanone', 'DTXSID2025975', '1-Isopropylidene-4-methyl-2-cyclohexanone', '1-Methyl-4-isopropylidene-3-cyclohexanone', '(R)-5-methyl-2-(propan-2-ylidene)cyclohexanone', '(+)-4(8)-Para-menthen-3-one', 'NSC-15334', 'Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (theta)-', 'PULEGONE (IARC)', 'PULEGONE [IARC]', '(R)-(+)-Pulegone 1000 microg/mL in Hexane', '(R)-(+)-P-MENTH-4(8)-EN-3-ONE', '(R)-p-Menth-4(8)-en-3-one', 'PULEGONE, (D)', '(5R)-5-methyl-2-(propan-2-ylidene)cyclohexanone', 'DTXSID3051757', 'Pulegone,(S)', '(+)-1-Methyl-4-isopropylidene-3-cyclohexanone', 'PULEGONE [FHFI]', 'PULEGONE [MI]', 'bmse000839', '(R)-Pulegone - 90%', 'SCHEMBL38305', '(5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one', 'DTXCID405975', 'CHEMBL2924219', 'DTXCID6030312', 'FEMA 2963', '(R)-(+)-Pulegone, 97%', '(+)-Pulegone, analytical standard', 'HY-N1500', '(R)-(+)-Pulegone, >=90%', 'Tox21_200206', 'BBL033995', 's9140', 'STK801810', 'AKOS005622693', 'CCG-266234', 'LMPR0102090025', 'CAS-89-82-7', 'NCGC00257760-01', 'AS-18103', 'XP164793', '4(8)-p-Menthen-3-one, (R)-(+)-', '(R)-(+)-Pulegone, 85%, technical grade', 'CS-0017045', 'NS00114091', 'P2331', '(5R)-2-isopropylidene-5-methyl-cyclohexanone', 'C09893', 'EN300-220670', '10.14272/NZGWDASTMWDZIW-MRVPVSSYSA-N.1', 'Q413816', 'doi:10.14272/NZGWDASTMWDZIW-MRVPVSSYSA-N.1', 'W-100358', '(+)-Pulegone, primary pharmaceutical reference standard', 'Z1255364872', 'MFCD00063000', 'delta-4,8-para-menthen-3-one', 'FT-0604434', 'A14353', '(+)-Pulegone', 'Pulegone', '89-82-7']	152.120115	2.711900000000001	missing	mcebio	pluskal_mce_1D3_D6_id
FQTLCLSUCSAZDY-SDNWHVSQSA-N	FQTLCLSUCSAZDY	C=CC(C)(O)CCC=C(C)CCC=C(C)C	C=CC(C)(O)CC/C=C(\C)CCC=C(C)C	NEROLIDOL	['NEROLIDOL', 'trans-Nerolidol', '7212-44-4', '40716-66-3', '3,7,11-Trimethyldodeca-1,6,10-trien-3-ol', '(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol', '(E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol', '3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol', 'Nerolidol trans-form', 'FCI 119b', 'Peruviol', 'Stirrup', '1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (6E)-', '(+)-Nerolidol', '(6E)-nerolidol', '3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene', '(E)-nerolidol', 'FG5V0N8P2H', '1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-', 'DTXSID2040783', 'Methylvinylhomogeranyl carbinol', '(3s)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol', 'FEMA No. 2772', 'NCGC00095837-01', '(.+/-.)-Nerolidol', 'EINECS 230-597-5', 'EPA Pesticide Chemical Code 128910', 'BRN 1724135', 'UNII-QR6IP857S6', 'trans nerolidol', 'AI3-10519', 'CCRIS 7678', '1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (E)-', 'MFCD00008911', 'Nerolidol (E)', 'EC 230-597-5', '3,7,11-Trimethyl-1,6,10-dodecatriene-3-ol', '3-01-00-02042 (Beilstein Handbook Reference)', 'CHEBI:7524', 'DTXCID602247', 'QR6IP857S6', 'UNII-FG5V0N8P2H', 'FEMA 2772', 'Humbertiol', 'E-Nerolidol', '.beta.-Nerolidol', '.alpha.-Nerolidol', 'EINECS 255-053-4', 'Spectrum5_000460', '.+/-.-trans-Nerolidol', 'NEROLIDOL, TRANS-', 'Nerolidol (cis and trans)', '(6E)-(+/-)-nerolidol', 'BSPBio_002958', 'CHEMBL25424', 'SCHEMBL114136', 'SPECTRUM1502251', 'DTXCID0020783', 'CHEBI:141283', 'NEROLIDOL TRANS-FORM [MI]', 'HY-N1944', 'HY-N6635', 'Tox21_111527', 'Tox21_301382', 'trans-Nerolidol, analytical standard', 'BBL018508', 'CCG-38883', 's5345', 'STL193540', 'AKOS015902890', 'AKOS025310880', 'SDCCGMLS-0066709.P001', 'NEROLIDOL, (6E)-(+/-)-', 'NCGC00095837-02', 'NCGC00095837-03', 'NCGC00255198-01', '1ST40226', '35944-21-9', 'AS-16074', 'AS-75500', 'CAS-7212-44-4', '1ST168607', 'CAS-40716-66-3', 'CS-0018255', 'CS-0044197', 'N0454', 'NS00004499', 'A917868', 'Q415421', 'SR-05000002467', 'Q-201460', 'SR-05000002467-1', 'W-110939', '(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol', 'trans-3,7,11-trimethyl-dodeca-1,6,10-trien-3-ol', 'trans-Nerolidol, primary pharmaceutical reference standard', '(E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol, trans-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol', 'Nerolidol (natural)', 'Melaleucol', 'DTXSID3022247', '(+/-)-trans-Nerolidol', 'NEROLIDOL', 'Nerolidol', '7212-44-4']	222.198365	4.396300000000004	missing	mcebio	pluskal_mce_1D3_D6_id
UUQMNUMQCIQDMZ-UHFFFAOYSA-N	UUQMNUMQCIQDMZ	CNCCc1ccccn1	CNCCc1ccccn1	betahistine	['betahistine', '5638-76-6', '2-(2-METHYLAMINOETHYL)PYRIDINE', 'Vasomotal', 'N-methyl-2-(pyridin-2-yl)ethanamine', 'Serc base', '2-Pyridineethanamine, N-methyl-', 'N-Methyl-2-pyridineethanamine', 'PT 9 base', '2-[2-(Methylamino)ethyl]pyridine', 'Sinmenier (free base)', 'N-methyl-2-pyridin-2-ylethanamine', 'Betahistina', 'Betahistinum', 'Serc', 'N-Methyl-2-pyridineethylamine', 'methyl[2-(pyridin-2-yl)ethyl]amine', '2-(2-(Methylamino)ethyl)pyridine', '[2-(2-Pyridyl)ethyl]methylamine', 'Pyridine, 2-(2-methylaminoethyl)-', 'NSC 42617', 'Betahistine hydrochloride', 'Betahistine free base', '5638-76-6 (free base)', '(2-(2-Pyridyl)ethyl)methylamine', '2-(beta-Methylaminoethyl)pyridine', 'Pyridine, 2-[2-(methylamino)ethyl]-', 'N-Methyl-N-(2-pyridin-2-ylethyl)amine', 'CHEMBL24441', 'CHEBI:35677', 'beta-Histine', 'X32KK4201D', 'Betahistine (INN)', 'N-Methyl-2-(2-pyridinyl)ethanamine', 'NSC-42617', 'N-Methyl-2-(pyridin-2-yl)ethan-1-amine', 'BETAHISTINE [INN]', 'PYRIDINE, 2-(2-(METHYLAMINO)ETHYL)-', 'Betaistina [DCIT]', 'Betaistina', 'Betahistine [INN:BAN]', 'Betahistinum [INN-Latin]', 'Betahistina [INN-Spanish]', 'EINECS 227-086-4', 'N-Methyl-N-beta-(2-pyridyl)ethylamine', 'BRN 0112294', 'N-Methyl-N-[2-(2-pyridyl)ethyl]amine', 'Vestibo', 'UNII-X32KK4201D', 'Ethyl nipicotate', '.beta.-Histine', 'Vestibo (TN)', 'HISTALEAN', 'Methyl-(2-pyridin-2-yl-ethyl)-amine', 'Spectrum_000274', 'BETAHISTINE [MI]', 'Betahistine dihdrochloride', 'Prestwick0_000543', 'Prestwick1_000543', 'Prestwick2_000543', 'Prestwick3_000543', 'Spectrum2_001191', 'Spectrum3_001735', 'Spectrum4_000254', 'Spectrum5_001393', 'BETAHISTINE [VANDF]', 'EC 227-086-4', '2-(methylaminoethyl)pyridine', 'BETAHISTINE [MART.]', '(2-Methylaminoethyl)pyridine', 'BETAHISTINE [WHO-DD]', 'BSPBio_000585', 'BSPBio_003410', 'KBioGR_000688', 'KBioSS_000754', 'methyl(2-pyridinyl)ethylamine', 'MLS000028903', 'DivK1c_000602', 'SCHEMBL125582', 'SPBio_001261', 'SPBio_002506', 'BPBio1_000645', 'cid_203875', 'OBE101', 'DTXSID3022665', '2-(2(methylamino)ethyl)pyridine', '2-(2-methylaminoethyl) pyridine', 'BDBM96589', 'GTPL11937', 'KBio1_000602', 'KBio2_000754', 'KBio2_003322', 'KBio2_005890', 'KBio3_002630', 'EX-A921', 'NINDS_000602', '2-(2-methylamino-ethyl)-pyridine', 'HMS3886O12', 'BCP16849', 'HY-B0524', 'Methyl-(2-pyridin-2-ylethyl)amine', 'N-methyl-2-pyridin-2-ylethaneamine', 'NSC42617', 'AKOS BBS-00002883', '2-(.beta.-Methylaminoethyl)pyridine', '2-[2-(N-methylamino)ethyl]pyridine', 'AR1013', 'methyl-(2-pyridin-2-yl-ethyl)amine', 'MFCD00006362', 's5619', 'AKOS000255727', 'N-methyl-2-(pyridine-2-yl)ethanamine', '2-(2-Methylaminoethyl)pyridine, 97%', 'CCG-266132', 'DB06698', 'N-Methyl-2-(2-pyridinyl)ethanamine #', 'PS-4217', 'SB17406', 'SB37365', 'IDI1_000602', 'NCGC00093362-02', 'NCGC00093362-03', 'N-Methyl-N-.beta.-(2-pyridyl)ethylamine', 'SMR000059096', 'SBI-0051588.P003', 'AB00053577', 'CS-0009496', 'NS00006018', 'EN300-17834', 'D07522', 'methyl-[2-(2-pyridyl)ethyl]amine;hydrochloride', 'AB00053577_12', 'AB00053577_13', 'N-methyl-2-(2-pyridinyl)ethanamine;hydrochloride', 'N-methyl-2-pyridin-2-yl-ethanamine;hydrochloride', 'Q368995', 'Q-200707', 'BRD-K91315211-300-02-4', 'BRD-K91315211-334-02-3', 'F2158-0901', 'BBL004908', 'STK801447', 'DB-052905', 'FT-0622910', 'FT-0669217', 'betahistine', 'Betahistine', '5638-76-6']	136.100048	0.7887899999999999	missing	mcebio	pluskal_mce_1D3_D7_id
ZSDBFLMJVAGKOU-UHFFFAOYSA-N	ZSDBFLMJVAGKOU	O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1	O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1	GLYCEROL PHENYLBUTYRATE	"['GLYCEROL PHENYLBUTYRATE', '611168-24-2', 'Ravicti', 'HPN-100', 'GT4P', 'Glycerolphenylbutyrate', 'HPN100', 'UNII-ZH6F1VCV7B', 'ZH6F1VCV7B', 'Propane-1,2,3-triyl tris(4-phenylbutanoate)', 'Tris(4-phenylbutyryl)glycerol', 'Glyceryl Tri-4-Phenylbutyrate', 'Glyceryl tri-(4-phenylbutyrate)', 'HPN 100', 'TRI(4-PHENYLBUTYRYL)GLYCEROL', 'Glycerol phenylbutyrate [USAN]', 'DTXSID40210005', '2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate', 'GLYCERYL TRI(4-PHENYLBUTYRATE)', 'GLYCERYL TRI (4-PHENYLBUTYRATE)', ""Benzenebutanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester"", 'Glycerol phenylbutyrate (USAN)', 'BENZENEBUTANOIC ACID, 1,2,3-PROPANETRIYL ESTER', 'GPB', 'Glycerol phenylbutyrate [USAN:INN]', 'Ravicti (TN)', 'glycerol-phenylbutyrate', 'glyceroli phenylbutyras', 'fenilbutirato de glicerol', 'phenylbutyrate de glycerol', 'CHEMBL2105745', 'SCHEMBL10102804', 'A16AX09', 'DTXCID00132496', 'HPN-100HPN-100', 'CHEBI:134745', 'HY-B2087', 'GLYCEROL PHENYLBUTYRATE [MI]', 'HPN-100(Glycerol phenylbutyrate)?', 'GLYCEROL PHENYLBUTYRATE [INN]', 's6981', 'AKOS030238862', 'AT33615', 'DB08909', 'GLYCEROL PHENYLBUTYRATE [VANDF]', 'GLYCEROL PHENYLBUTYRATE [WHO-DD]', 'MS-29816', 'CS-0017499', 'GLYCEROL PHENYLBUTYRATE [ORANGE BOOK]', 'NS00072301', 'D10127', 'EN300-20129004', 'Q15322709', '1,3-bis[(4-phenylbutanoyl)oxy]propan-2-yl 4-phenylbutanoate', 'GLYCEROL PHENYLBUTYRATE', 'Glycerol phenylbutyrate', '611168-24-2']"	530.266839	5.889170000000006	positive	mcebio	pluskal_mce_1D3_D7_id
FTALBRSUTCGOEG-UHFFFAOYSA-N	FTALBRSUTCGOEG	Nc1nc2c(cc(OC(F)(F)F)cc2)s1	Nc1nc2c(cc(OC(F)(F)F)cc2)s1	riluzole	['riluzole', '1744-22-5', 'Rilutek', '2-Amino-6-(trifluoromethoxy)benzothiazole', '6-(trifluoromethoxy)benzo[d]thiazol-2-amine', '6-(trifluoromethoxy)-1,3-benzothiazol-2-amine', 'RP-54274', 'Riluzolum', 'Riluzol', '2-amino-6-trifluoromethoxybenzothiazole', '2-Benzothiazolamine, 6-(trifluoromethoxy)-', '2-amino-6-(trifluoromethoxy)benzo[d]thiazole', 'Tiglutik', 'C8H5F3N2OS', 'PK-26124', 'RP 54274', 'Riluzol [INN-Spanish]', 'Riluzolum [INN-Latin]', 'Amino-2 trifluoromethoxy-6 benzothiazole', '2-Benzothiazolamine,6-(trifluoromethoxy)-', 'UNII-7LJ087RS6F', 'NSC-753433', 'NSC-759823', 'EXSERVAN', '7LJ087RS6F', 'MLS000069369', '6-(trifluoromethoxy)-2-benzothiazolamine', '6-Trifluoromethoxy-benzothiazol-2-ylamine', '2-Amino-6-(trifluoromethoxy)-benzothiazole', 'BHV-0223', 'CHEMBL744', 'BENZOTHIAZOLE, 2-AMINO-6-TRIFLUOROMETHOXY-', 'SMR000058231', 'CHEBI:8863', 'DTXSID3045192', 'Riluzole [USAN:USP:INN:BAN]', 'Tiglutik (thickened oral suspension)', 'MFCD00210213', 'NSC 753433', 'NSC 759823', 'NCGC00015882-09', 'Riluzol (INN-Spanish)', 'Riluzolum (INN-Latin)', 'RILUZOLE (MART.)', 'RILUZOLE [MART.]', 'RILUZOLE (USP-RS)', 'RILUZOLE [USP-RS]', 'RILUZOLE (USP IMPURITY)', 'RILUZOLE [USP IMPURITY]', 'DTXCID1025192', 'RILUZOLE (USP MONOGRAPH)', 'RILUZOLE [USP MONOGRAPH]', 'Riluzole (USAN:USP:INN:BAN)', 'Rilutek (TN)', 'CAS-1744-22-5', 'Amino-2 trifluoromethoxy-6 benzothiazole [French]', 'Riluzole, solid', 'Riluzole- Bio-X', 'BF-37', 'Riluzole (Rilutek)', 'Prestwick-03A08', '2 Amino 6 trifluoromethoxybenzothiazole', 'PK26124', 'TIGLUTIK KIT', 'Tocris-0768', 'PK 26124', 'Opera_ID_548', 'RILUZOLE [USAN]', 'Lopac-R-116', 'RILUZOLE [INN]', 'RILUZOLE [JAN]', 'RILUZOLE [MI]', 'Prestwick0_000167', 'Prestwick1_000167', 'Prestwick2_000167', 'Prestwick3_000167', 'Spectrum2_000550', 'Biomol-NT_000245', 'RILUZOLE [WHO-DD]', 'cid_5070', '2-amino-6-(trifluoromethoxy)-1,3-benzothiazole', 'Riluzole (JAN/USP/INN)', 'RILUZOLE [EMA EPAR]', 'Lopac0_001064', 'SCHEMBL78905', 'BSPBio_000033', 'BIDD:GT0055', 'SPBio_000599', 'SPBio_001954', 'RILUZOLE [ORANGE BOOK]', 'BPBio1_000037', 'BPBio1_000837', 'GTPL2326', 'BDBM30705', 'N07XX02', 'Bio1_000416', 'Bio1_000905', 'Bio1_001394', 'HMS1773G08', 'HMS2089O19', 'HMS2094G07', 'HMS2233E14', 'HMS3263E10', 'HMS3371A09', 'HMS3657E13', 'Pharmakon1600-01505348', 'AMY14166', 'BCP02142', 'HY-B0211', 'Riluzole - CAS 1744-22-5', 'Tox21_110252', 'Tox21_501064', 'AC-730', 'CCG-39528', 'HB6093', 'NSC753433', 'NSC759823', 's1614', 'AKOS000265071', 'Tox21_110252_1', 'DB00740', 'KS-5231', 'LP01064', 'SDCCGSBI-0051034.P003', '2-amino-6-trifluoromethoxy-benzothiazole', '6-(trifluoromethoxy)benzothiazol-2-amine', '6-trifluoromethoxy-2-amino-benzothiazole', 'NCGC00015882-01', 'NCGC00015882-02', 'NCGC00015882-03', 'NCGC00015882-04', 'NCGC00015882-05', 'NCGC00015882-06', 'NCGC00015882-07', 'NCGC00015882-08', 'NCGC00015882-10', 'NCGC00015882-11', 'NCGC00015882-12', 'NCGC00015882-13', 'NCGC00015882-15', 'NCGC00015882-28', 'NCGC00023141-02', 'NCGC00023141-04', 'NCGC00023141-05', 'NCGC00023141-06', 'NCGC00261749-01', '6-(trifluoromethoxy)-2-aminobenzothiazole', '6-trifluoromethoxybenzo[d]thiazol-2-amine', 'BR164340', 'SBI-0051034.P002', '2-Amino-6-(Trifluoromethoxy) Benzothiazole', '6-(Trifluoromethoxy)-2-amino-benzothiazole', 'EU-0101064', 'FT-0611194', 'NS00005892', 'R1174', 'SW196805-4', 'EN300-23782', '6-trifluoromethoxy-1,3-benzothiazol-2-ylamine', 'A13951', 'C07937', 'D00775', 'VU0239571-11', 'Q415744', 'SR-01000002997-3', 'BRD-K21283037-001-02-5', 'BRD-K21283037-003-03-9', 'BRD-K21283037-003-06-2', 'F3282-0020', 'Z164707762', 'Riluzole, United States Pharmacopeia (USP) Reference Standard', '2-Amino-6-(trifluoromethoxy)-1,3-benzothiazole;2-AMINO-6-(TRIFLUOROMETHOXY)BENZOTHIAZOLE', '2-amino-6-(trifluoromethoxyl)benzothiazole', 'ALBB-006046', '6-trifluoromethoxybenzothiazole-2-yl-amine', 'BBL013272', 'STK503686', 'DB-030335', 'riluzole', 'Riluzole', '1744-22-5']	234.007468	1.50566	positive	mcebio	pluskal_mce_1D3_D7_id
MLGPKWUKOQAAGI-UHFFFAOYSA-N	MLGPKWUKOQAAGI	CCCCCCCCCCCCCCCC(=O)NCc1ccccc1	CCCCCCCCCCCCCCCC(=O)NCc1ccccc1	N-benzylpalmitamide	['N-benzylpalmitamide', '74058-71-2', 'N-benzylhexadecanamide', 'Macamide 1', 'Macamide B', 'Hexadecanamide, N-benzyl-', 'N-(Phenylmethyl)-hexadecanamide', 'Hexadecanamide, N-(phenylmethyl)-', 'N-Benzyl Hexadecanamide', 'UNII-1M5UVS8JUU', '1M5UVS8JUU', 'N-hexadecanoyl benzylamine', 'CHEMBL2415102', 'CHEBI:140849', 'N-Benzylhexadecanamide;Macamide 1', 'MacamideB', 'SCHEMBL2166861', 'DTXSID50458532', 'MLGPKWUKOQAAGI-UHFFFAOYSA-N', 'HY-N2365', 'BDBM50438776', 'LMFA08020155', 'MFCD00378779', 'STL454868', 'AKOS002676451', 'AC-34557', 'MS-25310', 'DB-255639', 'CS-0022546', 'Q27252600', 'FT-0775820', 'N-Benzylhexadecanamide; Macamide 1', 'N-benzylpalmitamide', 'N-Benzylpalmitamide', '74058-71-2']	345.303165	6.729390000000007	missing	mcebio	pluskal_mce_1D3_D7_id
JHYXBPPMXZIHKG-UHFFFAOYSA-N	JHYXBPPMXZIHKG	O=C1c2c(cc(O)cc2)OCC1c1ccc(O)cc1	O=C1c2c(cc(O)cc2)OCC1c1ccc(O)cc1	dihydrodaidzein	"['dihydrodaidzein', '17238-05-0', '7-hydroxy-3-(4-hydroxyphenyl)chroman-4-one', 'Dihydro Daidzein', '(+/-)-Dihydrodaidzein', 'Dihydrodaidzein (keto)', ""7,4'-Dihydroxyisoflavanone"", '7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one', '2,3-dihydro-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one', 'Dihydrodazein', '(R)-23-Dihydro-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '58865-02-4', '(R)-7-Hydroxy-3-(4-hydroxyphenyl)chroman-4-one', ""Isoflavanone, 4',7-dihydroxy-"", ""4',7-dihydroxy-Isoflavanone"", 'SCHEMBL131543', 'SCHEMBL16152440', 'CHEBI:75842', 'DTXSID70912308', '7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one', 'HY-N1461', 'LMPK12050447', 'MFCD00210494', 'AKOS016006054', '7-Hydroxy-3-(4-hydroxyphenyl)-4-chromanone', 'CS-0016908', 'D4239', 'NS00116126', 'C90417', 'J-010813', 'Q27145588', '(R,S)-2,3-Dihydrodaidzein', 'FT-0666948', '( inverted exclamation markA)-Dihydrodaidzein', '(±)-Dihydrodaidzein', 'dihydrodaidzein', 'Dihydrodaidzein', '17238-05-0']"	256.073559	0.9600499999999998	both	mcebio	pluskal_mce_1D3_D7_id
LONWRQOYFPYMQD-DTQAZKPQSA-N	LONWRQOYFPYMQD	COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC	COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC	Nebentan	"['Nebentan', '403604-85-3', 'Nebentan [INN]', 'Nebentan potassium', 'IJ670B0H4A', ""(E)-N-(6-methoxy-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)-2-phenylethenesulfonamide"", ""(E)-N-(6-Methoxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)-2-phenylethenesulfonamide"", '(E)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide', ""Ethenesulfonamide, N-[6-methoxy-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-2-phenyl-, (1E)-"", 'UNII-IJ670B0H4A', 'starbld0000878', 'SCHEMBL5272291', 'SCHEMBL5272299', 'CHEMBL2107760', 'DTXSID50193350', 'AKOS040754981', 'HY-106994', 'CS-0027078', 'YM598, YM 598, YM598, Nebentan.', 'Q27280755', ""(e)-N-[6-methoxy-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-2-phenylethenesulfonamide"", '(E)-N-[2-(2-Pyrimidinyl)-5-(2-methoxyphenoxy)-6-methoxy-4-pyrimidinyl]-2-phenylethenesulfonamide', 'YM598 (free base)', 'Nebentan', 'Nebentan', '403604-85-3']"	491.12634	1.4907199999999998	both	mcebio	pluskal_mce_1D3_D7_id
LDCRTTXIJACKKU-ONEGZZNKSA-N	LDCRTTXIJACKKU	COC(=O)C=CC(=O)OC	COC(=O)/C=C/C(=O)OC	Dimethyl fumarate	['Dimethyl fumarate', '624-49-7', 'Tecfidera', '(E)-Dimethyl fumarate', 'Dimethylfumarate', 'Methyl fumarate', 'Fumaric acid, dimethyl ester', 'Fumaderm', 'Dimethyl (E)-but-2-enedioate', 'Fumaric acid dimethyl ester', 'BG-12', 'Boletic acid dimethyl ester', 'Panaclar', 'Dimethyl trans-ethylenedicarboxylate', 'trans-Butenedioic acid dimethyl ester', 'Allomaleic acid dimethyl ester', 'BG 12 compound', '23055-10-9', 'dimethyl (2E)-but-2-enedioate', 'BG00012', 'trans-1,2-Ethylenedicarboxylic acid dimethyl ester', '2-Butenedioic acid (E)-, dimethyl ester', 'BG-00012', 'Dimethyl 2-butenedioate', 'FAG-201', 'BG 00012', 'AZL O 211089', 'AZL-O-211089', 'NSC-25942', 'Dimethylester kyseliny fumarove', 'NSC-167432', 'Dimethyl fumar', 'CHEBI:76004', '(E)-but-2-enedioic acid dimethyl ester', 'dimethyl-fumarate', 'BG 12', 'FP187', 'Dimethyl fumarate [USAN]', '2-Butenedioic acid (2E)-, dimethyl ester', '2-Butenedioic acid, dimethyl ester', 'LAS41008', 'EINECS 210-849-0', 'UNII-FO2303MNI2', 'FP-187', 'LAS-41008', 'NSC 25942', 'TL 353', 'NSC 167432', 'AZL-0211089', 'BRN 0774590', 'FO2303MNI2', '1,2-bis(methoxycarbonyl)-trans-ethylene', 'AI3-07872', 'HSDB 7725', 'BG 12 [Fumarate]', 'BG-12 [Fumarate]', 'Ethylene, 1,2-bis(methoxycarbonyl)-, trans-', 'Fumaric acid-dimethyl ester', '2-BUTENEDIOIC ACID, DIMETHYL ESTER, (E)-', 'Dimethyl (2e)-2-butenedioate', '2-butenedioic acid, (2E)-, dimethyl ester', 'dimethyl (~{E})-but-2-enedioate', '4-02-00-02205 (Beilstein Handbook Reference)', 'But-2-enedioic acid, dimethyl ester', 'MFCD00064438', 'BG 12 (Fumarate)', 'BG-12 (Fumarate)', 'AZL 0 211089', 'Dimethyl fumarate (USAN)', '2-Butenedioic acid (2E)-, 1,4-dimethyl ester', 'WLN: 1OV1U1VO1 -T', 'Fumaric acid-dimethyl ester 1000 microg/mL in Acetonitrile', 'BIS-METHYL ESTER', 'Fumarate, Dimethyl', 'Ethylene,2-bis(methoxycarbonyl)-, trans-', 'FAG201', 'FAG 201', 'Dimethylester kyseliny fumarove [Czech]', '1,4-dimethyl but-2-enedioate', 'FUMARIC ACID DIMETHYL ESTER (1,1,1,8,8,8-D6)', 'Tecfidera (TN)', 'Dimethyl fumarate, 97%', '(E/Z)-Dimethyl fumarate', 'dimethyl trans-butenedioate', 'Dimethyl (E)-Butenedioate', 'Dimethyl (E)-butenedionate', 'SCHEMBL41835', 'SCHEMBL41836', 'DIMETHYL FUMARATE [MI]', 'Dimethyl fumarate (JAN/USAN)', 'GTPL7045', 'DIMETHYL FUMARATE [JAN]', 'CHEMBL2107333', 'DIMETHYL FUMARATE [HSDB]', 'DTXSID4060787', 'DIMETHYL FUMARATE [VANDF]', '2-Butenedioic acid, dimethylester', 'But-2-enedioic aciddimethyl ester', 'HMS3264D14', 'Pharmakon1600-01506154', 'DIMETHYL FUMARATE [WHO-DD]', 'NSC25942', 'BDBM50504654', 'Fumaric acid, dimethyl ester (8CI)', 'NSC167432', 'NSC760139', 's2586', 'Dimethyl ester(E)-2-Butenedioic acid', '(E)-CH3OC(O)CH=CHC(O)OCH3', '1,4-dimethyl (2E)-but-2-enedioate', 'AKOS000121333', 'CCG-213618', 'CS-0909', 'DB08908', 'Dimethyl ester(2E)-2-Butenedioic acid', 'DIMETHYL FUMARATE [ORANGE BOOK]', 'NSC-760139', '(E)-2-Butenedioic Acid, Dimethyl Ester', 'HY-17363', 'LS-13141', '2(E)-Butenedioic acid 1,4-dimethyl ester', '2-Butenedioic acid, dimethyl ester, (2E)-', 'CS-0369103', 'F0069', 'SW219154-1', 'EN300-16090', 'D03846', 'EN300-305306', 'H11241', 'AB00172980_03', 'AB00172980_04', 'Dimethyl fumarate, Vetec(TM) reagent grade, 97%', 'Q418123', 'SR-01000944222', 'SR-01000944222-1', 'trans-1, 2-Ethylenedicarboxylic acid dimethyl ester', 'BRD-K31111078-001-01-8', 'Z49500377', 'F0001-1675', 'Dimethyl fumarate, certified reference material, TraceCERT(R)', '12287-98-8', 'EOU', 'Fumaric acid dimethyl', 'STK039379', 'DMF', 'Dimethyl fumarate', 'Dimethyl fumarate', '624-49-7']	144.042259	-0.1114000000000001	missing	mcebio	pluskal_mce_1D3_D7_id
QZZUEBNBZAPZLX-QFIPXVFZSA-N	QZZUEBNBZAPZLX	CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1	CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1	Indacaterol	['Indacaterol', '312753-06-3', 'Onbrez', 'QAB-149', 'QAB149', 'Arcapta', 'QAB 149', 'Indacterol', 'UNII-8OR09251MQ', 'Indacaterol [USAN:INN:BAN]', '8OR09251MQ', '5-(2-(5,6-Diethylindan-2-ylamino)-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one', '5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one', 'CHEMBL1095777', 'CHEBI:68575', '753498-25-8', '312753-06-3 (free base)', '(R)-5-(2-(5,6-diethyl-2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one', '(R)-5-[2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one', '5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one', '5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one', 'Indacaterol [INN]', 'Indacaterol (USAN/INN)', '5-{(1R)-2-((5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one', 'INDACATEROL [MI]', 'INDACATEROL [USAN]', 'INDACATEROL [VANDF]', 'INDACATEROL [MART.]', 'SCHEMBL48098', 'INDACATEROL [WHO-DD]', 'GTPL7455', 'DTXSID90185198', 'QZZUEBNBZAPZLX-QFIPXVFZSA-N', 'HMS3886I14', 'BCP03766', 'EX-A6067', 'BDBM50318159', 'MFCD18782702', 's5654', 'AKOS024463516', 'BCP9000787', 'CCG-268560', 'CS-0744', 'DB05039', 'NCGC00386216-07', '5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-2(1H)-quinolinone Maleic Acid', 'AC-27668', 'AS-56318', 'HY-14299', 'BCP0726000140', 'NS00005616', 'D09318', 'AB01565805_02', 'A855441', 'A900064', 'EN300-20321622', 'Q425654', 'J-521526', '(R)-5-[2-(5,6-diethyl-indan-2-ylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one', '5-[(r)-2-(5,6-diethyl-indan-2-ylamino)-1-hydroxy-ethyl]-8-hydroxy-1h-quinolin-2-one', '8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-ylamino)-ethyl]-1H-quinolin-2-one', '5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one; QAB 149', 'Benzyl hydrogen (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate', 'QABI49', 'Indacaterol', 'Indacaterol', '312753-06-3']	392.209993	2.884410000000001	both	mcebio	pluskal_mce_1D3_D7_id
BOPIMTNSYWYZOC-VNHYZAJKSA-N	BOPIMTNSYWYZOC	C=C1CCCC2(C)CCC(C(C)(C)O)CC12	C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	beta-Eudesmol	['beta-Eudesmol', '473-15-4', 'beta-Selinenol', 'Eudesm-4(14)-en-11-ol', 'CHEBI:10417', '.beta.-Eudesmol', 'UNII-6R61524P48', '(2R,4aR,8aS)-Decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol', '6R61524P48', '.beta.-Selinenol', '2-((2R,4aR,8aS)-4a-methyl-8-methylenedecahydronaphthalen-2-yl)propan-2-ol', '2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a-trimethyl-8-methylene-, (2R,4aR,8aS)-', '2-Naphthalenemethanol, decahydro-8-methylene-alpha,alpha,4a-trimethyl-, (2R-(2-alpha,4a-alpha,8a-beta)-', '2-[(2R,4aR,8aS)-4a-methyl-8-methylidenedecahydronaphthalen-2-yl]propan-2-ol', '(+)-beta-EUDESMOL', '-eudesmol', 'beta -Eudesmol', '?-Eudesmol', '2-((2R,4aR,8aS)-4a-methyl-8-methylidenedecahydronaphthalen-2-yl)propan-2-ol', '2-Naphthalenemethanol, 1,2.alpha.,3,4,4a,5,6,7,8,8a.alpha.-decahydro-.alpha.,.alpha.,4a.beta.-trimethyl-8-methylene-', 'C09664', 'beta-EUDESMOL, (+)-', '4(15)-Selinen-11-ol', 'CHEMBL88244', 'SCHEMBL310604', '(+)-.BETA.-EUDESMOL', 'beta-Eudesmol, >=90% (GC)', 'DTXSID60883391', '.BETA.-EUDESMOL, (+)-', '2-NAPHTHALENEMETHANOL, DECAHYDRO-.ALPHA.,.ALPHA.,4A-TRIMETHYL-8-METHYLENE-, (2R-(2.ALPHA.,4A.ALPHA.,8A.BETA.))-', '2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a-trimethyl-8-methylene-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]-', 'HY-N6018', 'BDBM50529606', 'AKOS030254844', '2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, (2R,4aR,8aS)-', '2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol', 'MS-23247', 'CS-0032182', 'NS00094764', 'Q27108630', '3-Fluoro-4-cyanophenyltrans-4-(4-n-propylcyclohexyl)-benzoate', '2-Naphthalenemethanol, 1,2alpha,3,4,4a,5,6,7,8,8aalpha-decahydro-alpha,alpha,4abeta-trimethyl-8-methylene-', '2-NAPHTHALENEMETHANOL, DECAHYDRO-alpha,alpha,4A-TRIMETHYL-8-METHYLENE-, (2R-(2alpha,4Aalpha,8Abeta))-', 'beta-Eudesmol', 'Beta-Eudesmol', '473-15-4']	222.198365	3.9200000000000026	missing	mcebio	pluskal_mce_1D3_D7_id
FQNFLNSVHWCZML-UHFFFAOYSA-N	FQNFLNSVHWCZML	NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1	NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1	Syk Inhibitor II	['Syk Inhibitor II', '726695-51-8', 'K00592a', 'DHY3UC4XFH', '2-(2-aminoethylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide', 'CHEMBL471901', '5-Pyrimidinecarboxamide,2-[(2-aminoethyl)amino]-4-[[3-(trifluoromethyl)phenyl]amino]-', 'Spleen Tyrosine Kinase Inhibitor II', '2-((2-Aminoethyl)amino)-4-((3-(trifluoromethyl)phenyl)amino)pyrimidine-5-carboxamide', '2-(2-AMINOETHYL)AMINO-4-3-(TRIFLUOROMETHYL)PHENYLAMINO-', '2-((2-Aminoethyl)amino)-4-((3-(trifluoromethyl)phenyl)amino)-5-pyrimidinecarboxamide', '2-(2-Aminoethylamino)-4-(3-(trifluoromethyl)anilino)pyrimidine-5-carboxamide', '2-[(2-Aminoethyl)amino]-4-[[3-(trifluoromethyl)phenyl]amino]-5-pyrimidinecarboxamide', '2-[(2-aminoethyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carboxamide', '5-Pyrimidinecarboxamide, 2-((2-aminoethyl)amino)-4-((3-(trifluoromethyl)phenyl)amino)-', '5-Pyrimidinecarboxamide, 2-[(2-aminoethyl)amino]-4-[[3-(trifluoromethyl)phenyl]amino]-', 'UNII-DHY3UC4XFH', 'GTPL6047', 'SCHEMBL1222899', 'FQNFLNSVHWCZML-UHFFFAOYSA-N', 'BEB69551', 'BDBM50249319', 'AKOS037515463', 'HY-112390A', 'MS-25184', 'CS-0079263', 'N16847', 'Q27088900', '2-(2-aminoethylamino)-4-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxamide', 'Syk Inhibitor II', 'Syk Inhibitor II', '726695-51-8']	340.125944	0.4572500000000003	both	mcebio	pluskal_mce_1D3_D7_id
WUUGFSXJNOTRMR-IOSLPCCCSA-N	WUUGFSXJNOTRMR	CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O	CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	Methylthioadenosine	"['Methylthioadenosine', '2457-80-9', ""5'-methylthioadenosine"", ""5'-S-methyl-5'-thioadenosine"", ""5'-Deoxy-5'-(methylthio)adenosine"", ""5'-DEOXY-5'-METHYLTHIOADENOSINE"", 'Vitamin L2', '5-Methylthioadenosine', '(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-((methylthio)methyl)tetrahydrofuran-3,4-diol', 'Thiomethyladenosine', ""ADENOSINE, 5'-S-METHYL-5'-THIO-"", ""5'-(Methylthio)adenosine"", ""S-methyl-5'-thioadenosine"", ""5'-(Methylthio)-5'-deoxyadenosine"", ""5'-S-Methylthioadenosine"", 'Vitamin L(sub 2)', 'MTA', ""5'-Deoxy(methylthio)adenosine"", 'NSC 335422', '634Z2VK3UQ', 'CHEMBL277041', ""5'-CH3S-5'dA"", 'CHEBI:17509', 'MFCD00010533', '(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol', '(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol', '9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-amine', 'C11H15N5O3S', 'UNII-634Z2VK3UQ', 'NSC-335422', '.beta.-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-', 'BRN 0042420', ""5'-Thiomethyladenosine"", '5-Methyl-Thioadenosine', 'S-methyl-5-thioadenosine', 'Adenosine, 5-methylthio-', ""MTA; 5'-Methylthioadenosine"", '4-26-00-03675 (Beilstein Handbook Reference)', 'SCHEMBL160358', '5-Deoxy-5-Methylthio adenosine', 'BDBM22111', ""5'-S-methyl-5'-thio-Adenosine"", 'DTXSID20179308', 'METHYLTHIOADENOSINE [INCI]', 'WUUGFSXJNOTRMR-IOSLPCCCSA-N', ""5'-Deoxy-5'-methylthio-adenosine"", 'AIDS003668', 'EX-A4640', 'PDSP1_001005', 'PDSP2_000989', 'AKOS016006238', ""5'-deoxy-5'-(methylsulfanyl)adenosine"", 'DB02282', 'DS-4224', '5 inverted exclamation marka-Deoxy-5 inverted exclamation marka-(methylthio)adenosine', ""5'-Deoxy-5'-(methylthio)-D-adenosine"", 'HY-16938', 'CS-0012983', 'NS00014568', 'C00170', 'C74264', 'Q3599216', ""5'-Deoxy-5'-methylthioadenosine - CAS 2457-80-9"", '7DDC4B4A-0E54-449C-A502-BDAEA990DE4C', 'Z2217101605', ""Adenosine, 5'-S-methyl-5'-thio- (6CI,7CI,8CI,9CI)"", '1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose', '(2R,3R,4S,5R)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol', '(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(methylthiomethyl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol', '1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose', '7-(TETRAHYDRO-3,4-DIHYDROXY-5-(METHYLMERCAPTOMETHYL)-2-FURYL)ADENINE', ""5\\'-S-methyl-5\\'-thioadenosine"", ""5'-(Methylthio)-5'-deoxyadenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-S-Methyl-5'-thioadenosine"", 'Methylthioadenosine', ""5'-Methylthioadenosine"", '2457-80-9']"	297.08956	-1.4183299999999996	positive	mcebio	pluskal_mce_1D3_D8_id
KFBPBWUZXBYJDG-UHFFFAOYSA-N	KFBPBWUZXBYJDG	CC1(C)C(=O)C(C)(C)c2c1ccc(C(=O)Nc1ccc(C(=O)O)cc1)c2	CC1(C)C(=O)C(C)(C)c2c1ccc(C(=O)Nc1ccc(C(=O)O)cc1)c2	BMS 753	['BMS 753', '215307-86-1', 'BMS753', 'BMS-753', '4-[[(2,3-Dihydro-1,1,3,3-tetramethyl-2-oxo-1H-inden-5-yl)carbonyl]amino]-benzoic acid', '4-[(1,1,3,3-tetramethyl-2-oxoindene-5-carbonyl)amino]benzoic acid', '4-[[(2,3-Dihydro-1,1,3,3-tetramethyl-2-oxo-1H-inden-5-yl)carbonyl]amino]benzoic acid', 'GTPL2650', 'SCHEMBL7212759', 'CHEMBL4792252', 'BDBM36810', 'EX-A7954', 'AKOS024457647', 'NCGC00370863-01', 'MS-25436', 'BMS 753, >=98% (HPLC)', 'DB-195059', 'HY-107395', 'CS-0028366', 'G13963', 'J-014135', 'Q27075366', 'BMS 753', 'BMS 753', '215307-86-1']	351.147058	3.175550000000001	negative	mcebio	pluskal_mce_1D3_D8_id
UYCWETIUOAGWIL-UHFFFAOYSA-N	UYCWETIUOAGWIL	COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1	COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1	Isosinensetin	"['Isosinensetin', '17290-70-9', '6-Demethoxynobiletin', '6-Demethoxylnobiletin', '2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one', ""5,7,8,3',4'-pentamethoxyflavone"", '2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one', 'UNII-63Z99S38LE', ""Flavone, 3',4',5,7,8-pentamethoxy-"", '63Z99S38LE', ""3',4',5,7,8-Pentamethoxyflavone"", 'DTXSID80348199', '4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-', 'SCHEMBL987761', 'CHEMBL451707', 'DTXCID60299271', 'CHEBI:175779', 'UYCWETIUOAGWIL-UHFFFAOYSA-N', 'HY-N1941', 'LMPK12111403', ""3',4' ,5,7,8-pentamethoxyflavone"", 'AKOS016012041', 'AC-34952', 'AS-57493', 'XI161836', 'CS-0018252', ""Isosinensetin3',4' ,5,7,8-pentamethoxyflavone"", 'A881826', 'Q27263667', '2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-1-benzopyran-4-one', '2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one #', '2-(3,4-DimethoIsosinensetinxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one', 'Isosinensetin pound>>3 inverted exclamation mark ,4 inverted exclamation mark  ,5,7,8-pentamethoxyflavone', 'FT-0775464', 'Isosinensetin', 'Isosinensetin', '17290-70-9']"	372.120903	1.2823999999999998	positive	mcebio	pluskal_mce_1D3_D8_id
VVJSZYWIEBDKTC-UHFFFAOYSA-N	VVJSZYWIEBDKTC	CC1CCN(c2c(C(F)(F)F)cc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)CC1	CC1CCN(c2c(C(F)(F)F)cc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)CC1	EBOV/MARV-IN-1	['EBOV/MARV-IN-1', '2479465-67-1', 'N-(4-(4-Methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl)-4-(morpholinomethyl)benzamide', 'VUN65671', 'CHEMBL4638872', 'N-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-(morpholin-4-ylmethyl)benzamide', 'EBOV/MARV-IN-1?', 'EX-A4385', 'BDBM50542716', 'AKOS040759493', 'MS-28470', 'HY-137498', 'CS-0139380', 'E75304', 'EBOV/MARV-IN-1', 'EBOV/MARV-IN-1', '2479465-67-1']	461.229012	4.100850000000004	both	mcebio	pluskal_mce_1D3_D8_id
OVBPIULPVIDEAO-LBPRGKRZSA-N	OVBPIULPVIDEAO	Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s	['InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s', '59-30-3', 'Folic acid', 'Folate', 'Pteroylglutamic acid', 'Vitamin M', 'Folacin', 'PteGlu', 'Vitamin B9', 'Vitamin Bc', 'Folacid', 'Folvite', 'Folicet', 'Folettes', 'Foliamin', 'Folipac', 'Incafolic', 'Millafol', 'Pteroyl-L-glutamic acid', 'Folsan', 'Acifolic', 'Cytofol', 'Folbal', 'Folsav', 'Vitamin Be', 'Foldine', 'Pteroyl-L-monoglutamic acid', 'Mittafol', 'Facid', 'Folan', 'Pteroylmonoglutamic acid', 'Antianemia factor', 'Factor U', 'Folico (Italy)', 'Folina (Italy)', 'Foldine [France]', 'Acfol (Spain)', 'Pteroylmonoglutamate', 'Folcysteine', 'Folasic (Australia)', 'Folcidin', 'Folsaure', 'Folaemin [Netherlands]', 'Nifolin [Denmark]', 'Folcidin (VAN)', 'Acidum folicum', 'Kyselina listova [Czech]', 'Mission prenatal', 'Novofolacid [Canada]', 'Acide folique [INN-French]', 'Acido folico [INN-Spanish]', 'Acidum folicum [INN-Latin]', 'Liver Lactobacillus casei factor', 'PGA (VAN)', 'Folic', 'Glutamic acid, pteroyl-, l-', 'Vitamin B11', 'Usaf cb-13', 'N-pteroyl-L-glutamic acid', 'Pteroyl-L-glutamate', 'Kyselina listova', 'CHEBI:27470', 'AI3-26387', 'N-(p-(((2-Amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid', 'Glutamic acid, N-(p-(((2-amino-4-hydroxypyrimido(4,5-b)pyrazin-6-yl)methyl)amino)benzoyl)-, L', 'NSC 3073', 'PGA', '4-Pteridinol, 2-amino-6-((p-((1,3-dicarboxypropyl)carbamoyl)anilino)methyl)-', 'Glutamic acid, N-(p-(((2-amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-, l-', 'L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-', 'L-Glutamic acid, N-(4-((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-', 'N-(4-((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid', 'DTXSID0022519', 'B03BB01', '935E97BOY8', 'NSC-3073', '(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid', '112339-08-9', '112339-32-9', 'CAS-59-30-3', 'CID 5280354', 'Novofolacid', 'Folaemin', 'Nifolin', 'Folico', 'Folina', 'Acido folico', 'Dosfolat B activ', 'L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-', 'N-(4-(((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-L-glutamic acid', 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid', 'FOL', 'DTXCID102519', 'Folsaeure', 'Megafol', 'Neocepri', 'Acide folique', 'MFCD00079305', 'C19H19N7O6', '.beta.-D-Allopyranose, 1,6-anhydro-2,3-di-O-methyl-4-O-(phenylmethyl)-', '32108-06-8', '(2S)-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid', '.beta.-D-ribo-2-Heptulopyranose, 2,7-anhydro-1,4-dideoxy-3-O-methyl-5-O-(phenylmethyl)-', 'N-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid', 'N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid', 'Pteroyglutamic acid', '[3H]folic acid', '(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid', 'SMR000471860', 'CCRIS 666', 'Folicet (TN)', '[3H]-folic acid', 'HSDB 2002', 'EINECS 200-419-0', 'Preconceive', 'Folicare', 'Lexpec', 'Pteroylglutamate', 'Folic acid [BAN:INN:JAN]', 'folic-acid', 'UNII-935E97BOY8', 'Bio Science', 'Natur Flow', '(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid', '(S)-2-(4-((2-amino-4-oxo-1,4-dihydropteridin-6-yl)methylamino)benzamido)pentanedioic acid', 'L-Glutamic acid, N-(4-(((2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-', 'L-Glutamic acid, N-[4-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-', 'N-[4-[[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino]benzoyl]-l-glutamic acid', 'Folic acid [USP:INN:BAN:JAN]', 'NCGC00142391-03', 'N-(4-(((2-AMINO-4-OXO-1,4-DIHYDROPTERIDIN-6-YL)METHYL)AMINO)BENZOYL)-L-GLUTAMIC ACID', 'PteGlu;Vitamin M;Pteroyl-L-glutamic acid', 'Prestwick_230', 'Folic Acid,(S)', 'Folic Acid USP/BP', 'Pteroyl-L-monoglutamate', 'Spectrum_001381', '2d0k', 'Folic acid, crystalline', 'Folic acid, USP grade', 'FOLIC ACID [MI]', 'Folic acid, >=97%', 'Prestwick3_000627', 'Spectrum2_001459', 'Spectrum3_000749', 'Spectrum4_001751', 'Spectrum5_000602', 'F0043', 'FOLIC ACID [DSC]', 'FOLIC ACID [FCC]', 'FOLIC ACID [INN]', 'FOLIC ACID [JAN]', 'bmse000299', 'FOLIC ACID [HSDB]', 'FOLIC ACID [INCI]', 'FOLIC ACID [VANDF]', 'SCHEMBL3876', 'CHEMBL1622', 'FOLIC ACID [MART.]', 'BSPBio_000594', 'BSPBio_002338', 'FOLIC ACID [USP-RS]', 'FOLIC ACID [WHO-DD]', 'FOLIC ACID [WHO-IP]', 'KBioGR_002222', 'KBioSS_001861', 'MLS001304016', 'MLS001335861', 'MLS002548873', 'BIDD:ER0563', 'BIDD:GT0641', 'DivK1c_000494', 'SPECTRUM1502020', 'SPBio_001357', 'BPBio1_000654', 'Folic acid, analytical standard', 'GTPL4562', 'GTPL4563', 'Folic acid (JP17/USP/INN)', 'FOLIC ACID [GREEN BOOK]', 'SCHEMBL20791897', 'HMS501I16', 'KBio1_000494', 'KBio2_001861', 'KBio2_004429', 'KBio2_006997', 'KBio3_001558', 'FOLIC ACID [EP IMPURITY]', 'FOLIC ACID [ORANGE BOOK]', 'NINDS_000494', 'HMS1921D20', 'HMS2092N17', 'HMS2096N16', 'HMS2270L05', 'HMS3259A05', 'HMS3713N16', 'Pharmakon1600-01502020', 'FOLIC ACID [USP MONOGRAPH]', '(S)-2-(4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid', 'FOLVRON COMPONENT FOLIC ACID', 'Tox21_111559', 'Tox21_300127', 'BDBM50237629', 'BDBM50367343', 'CCG-38869', 'NSC758158', 's4605', 'ACIDUM FOLICUM [WHO-IP LATIN]', 'AKOS000503224', 'AKOS015895671', 'AKOS016007919', 'Tox21_111559_1', 'DB00158', 'FOLIC ACID COMPONENT OF FOLVRON', 'GS-6860', 'NC00455', 'NSC-758158', 'SDCCGMLS-0066738.P001', 'IDI1_000494', 'SMP2_000137', 'Folic acid, tested according to Ph.Eur.', 'NCGC00016265-01', 'NCGC00016265-02', 'NCGC00016265-03', 'NCGC00016265-04', 'NCGC00016265-05', 'NCGC00016265-08', 'NCGC00142391-01', 'NCGC00254203-01', 'AC-11682', 'BP-13474', 'HY-16637', 'SBI-0051701.P002', 'Folic acid, meets USP testing specifications', 'C00504', 'D00070', 'Folic acid, Vetec(TM) reagent grade, >=97%', 'EN300-1667077', 'CALCIUM FOLINATE IMPURITY C [EP IMPURITY]', 'Q127060', 'BRD-K18673820-001-07-2', 'Z2042042504', 'Folic acid, British Pharmacopoeia (BP) Reference Standard', 'Folic acid, European Pharmacopoeia (EP) Reference Standard', 'Folic acid, United States Pharmacopeia (USP) Reference Standard', 'Folic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'N-{p-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl}glutamic acid', 'L-glutamic acid, N-[4-[[(2-amino-4,8-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-', '(2S)-2-[(4-{[(2-AMINO-4-HYDROXYPTERIDIN-6-YL)METHYL]AMINO}PHENYL)FORMAMIDO]PENTANEDIOIC ACID', '(2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid', 'Folic acid, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=97%', 'Vitamin B9; Vitamin M', 'InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s', 'Folic acid', '59-30-3']	441.139681	-0.443969999999999	both	mcebio	pluskal_mce_1D3_D8_id
RFMMMVDNIPUKGG-YFKPBYRVSA-N	RFMMMVDNIPUKGG	CC(=O)NC(CCC(=O)O)C(=O)O	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	N-Acetyl-L-glutamic acid	['N-Acetyl-L-glutamic acid', '1188-37-0', 'acetylglutamic acid', 'N-acetyl-L-glutamate', 'N-Acetylglutamate', 'Acetyl-L-glutamic acid', 'N-acetylglutamic acid', 'Acetyl glutamic acid', 'Ac-Glu-OH', '(2S)-2-acetamidopentanedioic acid', 'L-N-Acetylglutamic acid', 'L-Glutamic acid, N-acetyl-', 'Glutamic acid, N-acetyl-, L-', 'Glutamic acid, N-acetyl-', 'CHEBI:17533', 'N-Ac-Glu-OH', 'MA61H539YZ', 'DTXSID3046534', 'MFCD00002802', '(S)-2-(acetylamino)pentanedioic acid', 'NCGC00166080-01', 'acetylglutamate', 'NLG', 'DTXCID1026534', 'N-Acetyl-L-glutamicAcid', 'CAS-1188-37-0', 'Ac-L-Glu-OH', 'n-acetyl glutamic acid', 'EINECS 214-708-4', 'UNII-MA61H539YZ', 'acetyl-glutamate', 'N-acetyl-l-glu', '(S)-2-acetamidopentanedioic acid', 'DL-Acetylglutamate', 'Ac-Glu', 'N-acetyl-glutamate', 'N-acetyl L-glutamate', 'Glutamic acid, N-acetyl- (6CI,7CI)', 'N-Ac-L-Glu', 'N-Acetyl-DL-glutamate', 'N-acetyl-Glutamic acid', 'Spectrum_000981', 'N-Acetylglutamic acid #', 'Spectrum2_001349', 'Spectrum3_001397', 'Spectrum4_000892', 'Spectrum5_001040', 'N-acetyl L-glutamic acid', 'bmse000382', 'EC 214-708-4', 'N-Acetyl-L-glutamic acid?', 'SCHEMBL82128', 'BSPBio_003014', 'KBioGR_001324', 'KBioSS_001461', 'DivK1c_000406', 'SPECTRUM1500703', 'SPBio_001537', '2-acetamido-L-Glutaraldehydate', '(2S)-2-acetamidoglutaric acid', 'CHEMBL1234751', 'FEMA NO. 4752', 'N-ACETYL-S-GLUTAMIC ACID', 'HMS501E08', 'KBio1_000406', 'KBio2_001461', 'KBio2_004029', 'KBio2_006597', 'KBio3_002234', 'NINDS_000406', 'HMS1921E14', '2-acetamido-L-Glutaraldehydic acid', 'N-Acetylglutamic gamma-semialdehyde', 'ACETYL GLUTAMIC ACID [INCI]', 'Tox21_112308', 'AC9784', 'BDBM50151383', 'CCG-39287', 's6245', 'AKOS015837749', 'Tox21_112308_1', 'AM81692', 'CS-W015956', 'DB04075', 'HY-W015240', 'Glutamic acid, N-acetyl-, L- (8CI)', 'IDI1_000406', 'NCGC00094839-04', 'NCGC00166080-02', 'AC-24110', 'AS-12953', 'DB-038054', 'N-Acetyl-L-glutamic acid-gamma-semialdehyde', '.ALPHA.-(N-ACETYL)-L-GLUTAMIC ACID', 'A0693', 'NS00068576', 'C00624', 'EN300-881279', 'N-Acetyl-L-glutamic acid, ReagentPlus(R), 99%', 'A804116', 'J-523434', 'Q-100087', 'Q63390524', 'Z98654650', '17A85284-85CE-4442-B1DA-2E5EE18AA75F', 'N-Acetyl-L-glutamic acid, Vetec(TM) reagent grade, 99%', 'InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s', 'N-Acetyl-L-glutamic acid', 'N-Acetyl-L-glutamic acid', '1188-37-0']	189.063722	-0.5594999999999994	negative	mcebio	pluskal_mce_1D3_D8_id
ZNLVYSJQUMALEO-UHFFFAOYSA-N	ZNLVYSJQUMALEO	O=[N+]([O-])c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc(Cl)c1	O=[N+]([O-])c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc(Cl)c1	1024448-59-6	['1024448-59-6', 'RN-1747', 'RN 1747', 'RN1747', '4-CHLORO-2-NITRO-1-((4-BENZYLPIPERAZINYL)SULFONYL)BENZENE', '1-benzyl-4-(4-chloro-2-nitrobenzenesulfonyl)piperazine', '1-(4-chloro-2-nitrophenyl)sulfonyl-4-benzylpiperazine', 'CHEMBL4303584', '1-benzyl-4-[(4-chloro-2-nitrobenzene)sulfonyl]piperazine', '1-(4-Chloro-2-nitrophenyl)sulfonyl- 4-benzylpiperazine', '1-benzyl-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine', 'C17H18ClN3O4S', 'GTPL4295', 'DTXSID80408000', 'HMS3414D03', 'HMS3678D03', 'EX-A3072', 'ZQB44859', 'BDBM50545035', 'HB1186', 'MFCD04154169', 'ZB1552', 'AKOS022168684', 'AKOS040742557', 'NCGC00370824-01', 'AC-36308', 'HY-19976', 'MS-10440', 'CS-0017520', 'RN-1747, >=98% (HPLC)', 'G13281', 'J-000691', 'Q27088564', '1-benzyl-4-((4-chloro-2-nitrophenyl)sulfonyl)piperazine', '1024448-59-6', 'RN-1747', '1024448-59-6']	395.070655	2.21137	positive	mcebio	pluskal_mce_1D3_D8_id
ROFVEXUMMXZLPA-UHFFFAOYSA-N	ROFVEXUMMXZLPA	c1ccc(-c2ccccn2)nc1	c1ccc(-c2ccccn2)nc1	2,2'-BIPYRIDINE	"[""2,2'-BIPYRIDINE"", '366-18-7', ""2,2'-Dipyridyl"", ""2,2'-Bipyridyl"", 'Bipyridine', ""2,2'-Dipyridine"", '2-(2-Pyridyl)pyridine', ""2,2'-Bipyridin"", ""alpha,alpha'-Dipyridyl"", 'Bipyridyl', ""alpha,alpha'-Bipyridyl"", 'dipyridyl', ""alpha,alpha'-Dipyridine"", 'AA-DP', '[2,2]bipyridinyl', '2-(pyridin-2-yl)pyridine', 'NSC 1550', "".alpha.,.alpha.'-Bipyridine"", 'NSC 615009', ""alpha,alpha'-Bipyridine"", 'MFCD00006212', 'Umdipyridyl', "".alpha.,.alpha.'-Bipyridyl"", "".alpha.,.alpha.'-Dipyridyl"", ""[2,2']BIPYRIDINYL"", "".alpha.,.alpha.'-Dipyridine"", 'CHEMBL39879', 'MLS000069417', 'DTXSID9040635', 'CHEBI:30351', '551W113ZEP', 'NSC-1550', 'CI 588', 'NSC615009', '2,2-bipyridyl', 'NSC-615009', 'BPY', 'SMR000059069', ""2,2'-Bipyridine, 99%"", '2,2-Bipyridine', 'Bipy', '2,2 Bipyridyl', '2,2-Dipyridyl', ""2,2' Bipyridine"", 'CCRIS 3426', 'HSDB 5423', ""alpha,alpha'-Dwupirydylu [Polish]"", ""alpha,alpha'-Dwupirydylu"", 'EINECS 206-674-4', 'CI-588', 'BRN 0113089', 'bi-pyridine', 'UNII-551W113ZEP', 'AI3-00491', '2-pyridylpyridine', '2,2bipyridyl', ""2'2-bipyridine"", ""2,2'Bipyridine"", '0BP', ""2,2' bipyridyl"", ""[2,2']bipyridyl"", ""2,2''-bipyridyl"", ""2,2''-dipyridyl"", ""2,2''-bipyridine"", ""2,2''-dipyridine"", ""2,2'- bipyridine"", ""2,2\\'-bipyridine"", ""2,2''-Bipyridin"", '2-pyridin-2-ylpyridin', ""alpha,alpha''-bipyridyl"", ""alpha,alpha''-dipyridyl"", ""alpha,alpha''-bipyridine"", ""alpha,alpha''-dipyridine"", 'Maybridge3_006205', 'Opera_ID_1615', 'Lopac-D-7505', ""2,2'-Bipyridine, ACS"", 'EC 206-674-4', 'SCHEMBL5922', 'UPCMLD00WV-71', 'Lopac0_000471', '5-23-08-00016 (Beilstein Handbook Reference)', ""2,2'-Dipyridyl, ACS grade"", 'WLN: T6NJ B- BT6NJ', 'DTXCID7020635', 'YSSJ00536', ""2,2'-BIPYRIDINE [MI]"", 'NSC1550', ""2,2'-BIPYRIDINE [HSDB]"", 'HMS1448K01', 'HMS2234F20', 'HMS3261O04', 'HMS3371D05', 'BCP27263', 'HY-D0020', 'STR02551', 'Tox21_301430', 'Tox21_500471', '2,2-Dipyridyl;alpha,alpha-Dipyridyl', 'BDBM50042874', 'CCG-54708', 'STL282738', 'AKOS004901459', ""2,2'-Bipyridyl, p.a., 99.5%"", 'AC-7556', 'AM81312', 'CS-W009134', 'FS-1056', 'LP00471', 'SDCCGSBI-0050456.P002', 'IDI1_017592', 'NCGC00015364-01', 'NCGC00015364-02', 'NCGC00015364-03', 'NCGC00015364-04', 'NCGC00015364-05', 'NCGC00015364-07', 'NCGC00093368-02', 'NCGC00093368-03', 'NCGC00255575-01', 'NCGC00261156-01', ""2,2'-Bipyridyl, >=98.0% (NT)"", 'BP-10293', 'CAS-366-18-7', 'DB-013205', ""2,2'-Bipyridyl, ReagentPlus(R), >=99%"", 'B0468', 'EU-0100471', 'NS00006090', 'EN300-52307', 'A15530', 'D 7505', 'D-7200', 'D-7250', 'D-7255', ""2,2'-Dipyridyl, JIS special grade, >=99.0%"", ""2,2'-Bipyridyl, Vetec(TM) reagent grade, 98%"", 'Q209143', 'SR-01000075829', ""2,2'-Bipyridyl, PESTANAL(R), analytical standard"", 'SR-01000075829-1', 'SR-01000075829-3', 'Z57160161', 'F0001-1045', ""2,2'-Bipyridine;2-(pyridin-2-yl)pyridine;2,2'-Bipyridine"", ""2,2'-Bipyridyl, anhydrous, free-flowing, Redi-Dri(TM), ReagentPlus(R), 99%"", 'InChI=1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8', '2-pyridin-2-ylpyridine', '2, 2-Bipyridine', 'alpha, alpha-Dipyridyl', ""(aR)-2,2'-Bipyridine"", ""(aS)-2,2'-Bipyridine"", 'ACT09618', 'SC11754', 'FT-0632048', 'FT-0636412', 'FT-0637152', ""2,2'-BIPYRIDINE"", ""2,2'-Bipyridine"", '366-18-7']"	156.068748	1.7635799999999997	missing	mcebio	pluskal_mce_1D3_D8_id
VZTVTSICPINUNG-UHFFFAOYSA-N	VZTVTSICPINUNG	COc1ccc(NC(=O)c2cc(Cl)c(NC3=C(C)C(=O)CC3)cc2)cc1	COc1ccc(NC(=O)c2cc(Cl)c(NC3=C(C)C(=O)CC3)cc2)cc1	1672684-68-2	['1672684-68-2', 'MS402', '3-Chloro-N-(4-methoxyphenyl)-4-((2-methyl-3-oxocyclopent-1-en-1-yl)amino)benzamide', '3-Chloranyl-~{n}-(4-Methoxyphenyl)-4-[(2-Methyl-3-Oxidanylidene-Cyclopenten-1-Yl)amino]benzamide', 'CHEMBL5194033', '3-chloro-N-(4-methoxyphenyl)-4-[(2-methyl-3-oxocyclopenten-1-yl)amino]benzamide', '3-chloro-N-(4-methoxyphenyl)-4-[(2-methyl-3-oxocyclopent-1-en-1-yl)amino]benzamide', 'SCHEMBL16539936', 'EX-A4402', 'BDBM50591847', 'MS-402', 'AKOS040733783', 'MS-402?', 'MS-25967', 'HY-120000', 'CS-0068835', 'G16778', 'Benzamide, 3-chloro-n-(4-methoxyphenyl)-4-[(2-methyl-3-oxo-1-cyclopenten-1-yl)amino]-', '5MJ', '1672684-68-2', 'MS402', '1672684-68-2']	370.10842	3.371360000000002	both	mcebio	pluskal_mce_1D3_D8_id
JYGXADMDTFJGBT-VWUMJDOOSA-N	JYGXADMDTFJGBT	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	hydrocortisone	"['hydrocortisone', 'Cortisol', '50-23-7', 'Acticort', 'Cetacort', 'Cortef', 'Hydrasson', 'Hydrocortisyl', 'Hydrocortone', 'Cobadex', 'Hytone', 'Cortenema', 'Cortril', 'Dermacort', 'Proctocort', 'Hycort', 'Signef', '17-Hydroxycorticosterone', 'Optef', ""Kendall's compound F"", 'Cort-Dome', 'Cortanal', 'Corticreme', 'Cortifan', 'Cortiment', 'Cortispray', 'Cortonema', 'Dermolate', 'Efcorbin', 'Efcortelan', 'Eldecort', 'Ficortril', 'Genacort', 'Hycortol', 'Hycortole', 'Penecort', 'Permicort', 'Tarcortin', 'Traumaide', 'Alacort', 'Cleiton', 'Epicort', 'Dihydrocostisone', 'Hytone lotion', 'Hidro-Colisona', 'Hydro-Adreson', 'Scheroson F', 'Incortin-H', ""Reichstein's substance M"", 'Ala-Scalp', 'Domolene-HC', 'Epiderm H', 'Esiderm H', 'Otosone-F', 'Polcort H', 'Aeroseb-HC', 'Cortolotion', 'Cortoxide', 'Cremesone', 'Eldercort', 'Heb-Cort', 'Maintasone', 'Nutracort', 'Delacort', 'Dioderm', 'Mildison', 'Rectoid', 'Synacort', 'Anflam', 'Hydrocorticosterone', 'Hydroxycortisone', 'H-Cort', 'Hydro-Colisona', 'Cortisol alcohol', 'Incortin-hydrogen', 'Ala-Cort', 'Barseb HC', 'Dermocortal', 'Flexicort', 'Texacort', 'Timocort', 'Evacort', 'Komed HC', 'Hydrocortisone base', 'Lacticare-HC', 'Texacort lotion 25', 'Hydrocortisone alcohol', 'Algicirtis', 'Aquacort', 'Colocort', 'Cortesal', 'Cortisolonum', 'Hidalone', 'Hytisone', 'Kyypakkaus', 'Lactisona', 'Lubricort', 'Meusicort', 'Milliderm', 'Sanatison', 'Schericur', 'Sigmacort', 'Stiefcorcil', 'Amberin', 'Cutisol', 'Dermil', 'Glycort', 'Uniderm', 'Foille Insetti', 'Gyno-Cortisone', 'Balneol-hc', 'Transderma H', 'Basan-Corti', 'Clear aid', 'Cremicort-H', 'Dome-cort', 'Stie-cort', 'Beta-hc', 'Neosporin-H Ear', 'Remederm HC', 'Aquanil HC', 'Cortisporin Otico', 'Derm-Aid', 'Heb Cort', 'Nogenic HC', 'Scalpicin Capilar', 'Systral Hydrocort', 'Prevex HC', 'Cortisporin', 'Efcortelin', 'Fiocortril', 'Hidrocortisona', 'Hydrocortisone free alcohol', 'Hydrocortisonum', 'Proctofoam', 'Hydracort', 'Medicort', 'Otocort', 'Zenoxone', 'Drotic', 'Vytone', '11beta-Hydroxycortisone', 'Nystaform-HC', 'Aeroseb HC', 'CaldeCORT Spray', 'Anusol HC', 'Pediotic Suspension', 'Idrocortisone', '17alpha-Hydroxycorticosterone', 'Alphaderm', 'Hydrocortal', 'Hydroskin', 'Otalgine', 'Otobiotic', 'Plenadren', 'Protocort', 'Hysone', 'Racet', 'Hydrocortisone (Cortisol)', 'Ef corlin', '11beta-Hydrocortisone', 'Compound F', 'Lacticare HC', 'Compound F (kendall)', '11-beta-Hydrocortisone', '11-beta-Hydroxycortisone', 'VoSol HC', 'Chronocort', 'Preparation H Hydrocortisone Cream', 'Neo-Cort-Dome', '11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione', 'Otic-Neo-Cort-Dome', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione', 'NSC 10483', '11beta,17alpha,21-Trihydroxypregn-4-ene-3,20-dione', 'HC', '[3H]cortisol', 'NSC-10483', 'Prestwick_265', '4-Pregnene-11beta,17alpha,21-triol-3,20-dione', 'CHEBI:17650', '(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione', 'NSC10483', '11.beta.-Hydrocortisone', 'Dermaspray', 'Hydrocortisone (Standard)', 'MFCD00011654', 'WI4X0X7BPJ', '11beta,17,21-Trihydroxyprogesterone', '11.beta.-Hydroxycortisone', 'Ophthocort', 'Terra-cortril', 'MLS000069609', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one', '17.alpha.-Hydroxycorticosterone', 'DTXSID7020714', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11.beta.)-', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11beta)-', '4-Pregnen-11beta,17alpha,21-triol-3,20-dione', 'Idrocortisone [DCIT]', 'Genacort (lotion)', 'Anucort', 'Prepcort', 'SMR000059022', 'Hydrocortisonum [INN-Latin]', 'Proctozone HC', 'Scalp-Cort', 'Hidrocortisona [INN-Spanish]', 'Rectasol-HC', 'Hydro-RX', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'DTXCID10714', 'HC (HYDROCORTISONE)', '11.beta.,17,21-Trihydroxypregn-4-ene-3,20-dione', 'Corhydron', '(11alpha,14beta)-11,17,21-Trihydroxypregn-4-Ene-3,20-Dione', 'DuoCort', 'HYDROCORTISONE IN ABSORBASE', 'Proctosol-HC', 'HC #1', 'HC #4', 'Acticort (TN)', 'Colocort (TN)', 'SMR000653523', 'Cortef (TN)', 'Hytone (TN)', 'CCRIS 5854', 'component of Otalgine', 'Anusol HC (TN)', 'component of Lubricort', 'COR-OTICIN', 'HSDB 3339', 'EINECS 200-020-1', 'UNII-WI4X0X7BPJ', 'component of Neo-Cort-Dome', 'Cortizol', 'Efmody', 'AI3-25006', '3h-cortisol', '11beta-cortisol', 'CAS-50-23-7', '11-Hydrocortisone', 'Plenadren (TN)', 'NCGC00022848-06', '11b-Hydrocortisone', 'Kendalls compound F', 'Hydrocortisone [USP:INN:BAN:JAN]', 'Drotic (Salt/Mix)', '11b-Hydroxycortisone', 'Otocort (Salt/Mix)', 'Pregn-4-ene-3,20-dione, 11beta,17,21-trihydroxy-', 'Otalgine (Salt/Mix)', 'Hydrocortisone, 98%', '11,17,21-Trihydroxypregn-4-ene-3,20-dione', 'ALKINDI SPRINKLE', 'Alphaderm (Salt/Mix)', 'Hydrocortisone, topical', 'Otobiotic (Salt/Mix)', 'Reichsteins substance M', '4p6x', 'hydrocortisone(cortisol)', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11b)-', 'Cort-Quin (Salt/Mix)', 'Cortisporin (Salt/Mix)', 'VoSol HC (Salt/Mix)', '11a-Hydroxycorticosterone', '17a-Hydroxycorticosterone', 'Opera_ID_1292', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11-beta)-', 'Prestwick0_000447', 'Prestwick1_000447', 'Prestwick2_000447', 'Prestwick3_000447', 'Epitope ID:174851', 'UPCMLD-DP133', 'EC 200-020-1', 'H 4001', 'HYDROCORTISONE [II]', 'HYDROCORTISONE [MI]', 'SCHEMBL4148', 'Neo-Cort-Dome (Salt/Mix)', 'HYDROCORTISONE [INN]', 'HYDROCORTISONE [JAN]', 'Lopac0_000594', '11alpha-Hydroxycorticosterone', 'BSPBio_000494', 'HYDROCORTISONE [HSDB]', 'MLS001148103', 'MLS002207135', 'MLS002222189', 'MLS002548868', 'HYDROCORTISONE [VANDF]', 'Cortisol, 1mg/ml in Methanol', 'SPBio_002433', 'HYDROCORTISONE [MART.]', 'BPBio1_000544', 'CHEMBL389621', 'GTPL2868', 'HYDROCORTISONE [USP-RS]', 'HYDROCORTISONE [WHO-DD]', 'HYDROCORTISONE [WHO-IP]', 'Pediotic Suspension (Salt/Mix)', 'UPCMLD-DP133:001', 'BDBM13775', 'HY-N0583R', 'Otic-Neo-Cort-Dome (Salt/Mix)', '2v95', 'Hydrocortisone (JP17/USP/INN)', 'HMS1569I16', 'HMS2090M04', 'HMS2096I16', 'HMS2230B18', 'HMS2235F17', 'HMS3259C05', 'HMS3261H10', 'HMS3713I16', 'Hydrocortisone, >=98% (HPLC)', 'Vioform-Hydrocortisone (Salt/Mix)', '11b,17,21-Trihydroxyprogesterone', 'HYDROCORTISONE [GREEN BOOK]', 'BCP09054', 'HY-N0583', 'HYDROCORTISONE [ORANGE BOOK]', 'Tox21_110883', 'Tox21_200815', 'Tox21_500594', 'HYDROCORTISONE [EP MONOGRAPH]', 'LMST02030001', 's1696', 'HYDROCORTISONE [USP MONOGRAPH]', 'AKOS001582651', 'HYDROCORTISONUM [WHO-IP LATIN]', 'OTICAIR COMPONENT HYDROCORTISONE', 'OTOCORT COMPONENT HYDROCORTISONE', 'Tox21_110883_1', 'CCG-204683', 'DB00741', 'LP00594', 'NC00456', 'SDCCGSBI-0050576.P003', '11.beta.,17,21-trihydroxyprogesterone', 'CIPRO HC COMPONENT HYDROCORTISONE', 'ORLEX HC COMPONENT HYDROCORTISONE', 'OTOBIONE COMPONENT HYDROCORTISONE', 'PEDIOTIC COMPONENT HYDROCORTISONE', 'PYOCIDIN COMPONENT HYDROCORTISONE', 'SMP1_000156', 'VOSOL HC COMPONENT HYDROCORTISONE', 'ALPHADERM COMPONENT HYDROCORTISONE', 'NCGC00022848-07', 'NCGC00022848-09', 'NCGC00022848-10', 'NCGC00022848-11', 'NCGC00022848-12', 'NCGC00022848-13', 'NCGC00022848-14', 'NCGC00022848-15', 'NCGC00022848-17', 'NCGC00022848-26', 'NCGC00258369-01', 'NCGC00261279-01', 'OTOBIOTIC COMPONENT HYDROCORTISONE', '(1S,10S,11S,15S,17S,2R,14R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-6-en-5-one', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', 'AC-12902', 'AS-11651', 'BP-20390', 'HYDROCORTISONE COMPONENT OF OTICAIR', 'HYDROCORTISONE COMPONENT OF OTOCORT', 'NCI60_000118', 'ACETASOL HC COMPONENT HYDROCORTISONE', 'CALMURID HC COMPONENT HYDROCORTISONE', 'HYDROCORTISONE COMPONENT OF OTOBIONE', 'HYDROCORTISONE COMPONENT OF PEDIOTIC', 'HYDROCORTISONE COMPONENT OF PYOCIDIN', '4-Pregnene-11alpha,21-triol 3,20-dione', 'HYDROCORTISONE COMPONENT OF ALPHADERM', 'HYDROCORTISONE COMPONENT OF CIPRO HC', 'HYDROCORTISONE COMPONENT OF ORLEX HC', 'HYDROCORTISONE COMPONENT OF OTOBIOTIC', 'HYDROCORTISONE COMPONENT OF VOSOL HC', 'CS-0694892', 'EU-0100594', 'NS00000570', 'PREDNISOLONE IMPURITY A [EP IMPURITY]', '4-Pregnene-11b,17a,21-triol-3,20-dione', 'HYDROCORTISONE COMPONENT OF ACETASOL HC', 'HYDROCORTISONE COMPONENT OF CALMURID HC', 'C00735', 'D00088', 'EN300-120630', 'U 1851', 'Hydrocortisone, meets USP testing specifications', 'Pregn-4-ene-3, 11.beta.,17,21-trihydroxy-', 'A929789', 'Hydrocortisone, VETRANAL(TM), analytical standard', 'Q190875', 'SR-01000000139', 'Q-201211', 'SR-01000000139-3', 'BRD-K93568044-001-03-1', 'BRD-K93568044-001-11-4', 'BRD-K93568044-001-32-0', 'HYDROCORTISONE ACETATE IMPURITY A [EP IMPURITY]', 'Hydrocortisone, BioReagent, suitable for cell culture', '4-Pregnen-11.beta.,17.alpha.,21-triol-3,20-dione', '4-Pregnene-11.beta.,17.alpha.,21-triol-3,20-dione', 'Pregn-4-ene-3,20-dione, 11.beta.,17,21-trihydroxy-', 'Z1530425064', '(11beta)-11,17,21-Trihydroxy-pregn-4-ene-3,20-dione', '11.beta.,17.alpha.,21-Trihydroxy-4-pregnene-3,20-dione', '11.beta.,17.alpha.,21-Trihydroxypregn-4-ene-3,20-dione', 'B48448A1-24BA-47CA-8D9E-43E5BC949386', 'Hydrocortisone, British Pharmacopoeia (BP) Assay Standard', 'Pregn-4-ene-3, 11,17,21-trihydroxy-, (11.beta.)-', '11,17,21-Trihydroxypregn-4-ene-3,20-dione, (11.beta.)-', 'HYDROCORTISONE SODIUM SUCCINATE IMPURITY A [EP IMPURITY]', 'Hydrocortisone, European Pharmacopoeia (EP) Reference Standard', 'HYDROCORTISONE HYDROGEN SUCCINATE IMPURITY A [EP IMPURITY]', 'Hydrocortisone, United States Pharmacopeia (USP) Reference Standard', 'Hydrocortisone-Water Soluble, BioReagent, suitable for cell culture', 'Hydrocortisone, gamma-irradiated, powder, BioXtra, suitable for cell culture', 'Hydrocortisone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Hydrocortisone, Pharmaceutical Secondary Standard; Certified Reference Material', '(10R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one', '(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one', 'Hydrocort', 'Anucort-HC', '11?,17?,21-Trihydroxypregn-4-ene-3,20-dione', '4-(6-chloro-4-oxoquinazolin-3(4H)-yl)-N-(3-methoxyphenyl)piperidine-1-carboxamide', 'hydrocortisone', 'Hydrocortisone', '50-23-7']"	362.209324	1.7815999999999996	both	mcebio	pluskal_mce_1D3_D8_id
MDSQOJYHHZBZKA-GBXCKJPGSA-N	MDSQOJYHHZBZKA	CCOC(=O)C(N)Cc1ccc(-c2cc(OC(c3c(-n4ccc(C)n4)cc(Cl)cc3)C(F)(F)F)nc(N)n2)cc1	CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3c(-n4ccc(C)n4)cc(Cl)cc3)C(F)(F)F)nc(N)n2)cc1	TELOTRISTAT ETHYL	['TELOTRISTAT ETHYL', '1033805-22-9', 'LX1606', 'LX 1606', 'LX-1606', 'Xermelo', 'LX 1032', 'Telotristat ethyl [USAN]', '(S)-Ethyl 2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate', 'LX-1032', 'UNII-8G388563M7', 'LX1032', '8G388563M7', 'ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate', 'ethyl (S)-2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate', 'Telotristat ethyl (USAN)', 'LX-1606 Hippurate', 'Telotristat Etiprate (LX 1606 Hippurate)', 'ETHYL 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINATE', 'L-PHENYLALANINE, 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)-4-PRYRIMIDINYL)-, ETHYL ESTER', 'telotristat-ethyl', 'Xermelo (TN)', 'SCHEMBL610588', 'TELOTRISTAT ETHYL [MI]', 'GTPL9490', 'CHEMBL2105695', 'EX-A322', 'BDBM445704', 'DTXSID001102271', 'TELOTRISTAT ETHYL [WHO-DD]', 'AMY38688', 'HY-13055A', 'LX1606LX1606', 'MFCD18251583', 'AKOS030230308', 'BCP9000866', 'DB12095', 'US10683309, Example LX1606', 'NCGC00390241-01', 'NCGC00390241-07', 'AS-35061', 'NS00072568', 'D09974', 'EN300-20602840', 'J-524318', 'Q27270371', 'ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate', 'LX1032; LX1606', 'TELOTRISTAT ETHYL', 'Telotristat ethyl', '1033805-22-9']	574.170701	3.4114400000000007	positive	mcebio	pluskal_mce_1D3_D9_id
FCFNRCROJUBPLU-DNDCDFAISA-N	FCFNRCROJUBPLU	CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O	CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O	valinomycin	['valinomycin', '2001-95-8', 'Potassium ionophore I', 'Valinomicin', 'valino', 'Antibiotic N-329 B', 'CHEBI:28545', 'N561YS75MN', 'NSC122023', 'cyclo[-D-O-Val-D-Val-L-O-Ala-L-Val]3', 'Cyclic(D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl)', 'NSC 122023', '(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone', 'Potassium ionophore I - cocktail B, Selectophore(TM)', 'balinomycin', 'UNII-N561YS75MN', 'Valinomycin?', 'HSDB 6423', 'NSC-122023', 'EINECS 217-896-6', 'BRN 0078657', 'VALINOMYCIN [MI]', 'VALINOMYCIN [HSDB]', '4-27-00-09728 (Beilstein Handbook Reference)', 'CHEMBL223643', 'DTXSID9041150', 'SCHEMBL21935101', 'FCFNRCROJUBPLU-DNDCDFAISA-N', 'HY-N6693', 'BDBM50237619', 'AKOS024457589', 'CCG-208283', 'DB14057', '1,7,13,19,25,31-Hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane- 2,5,8,11,14,17,20,23,26,29,32,35-dodecone, 12,24,36-trimetyl-3,6,9,15,18,21,27,30,33-nonakis(1-methylethyl)-', 'CS-0029275', 'Q417504', 'SR-05000002323', 'SR-05000002323-2', 'IONOPHORE ANTIBIOTIC PRODUCED BY STREPTOMYCES FULVISSIMUS', '(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone', 'CYCLIC(D-.ALPHA.-HYDROXYISOVALERYL-D-VALYL-L-LACTOYL-L-VALYL- D-.ALPHA.-HYDROXYISOVALERYL-D-VALYL-L-LACTOYL-L-VALYL-D-.ALPHA.- HYDROXYISOVALERYL-D-VALYL-L-LACTOYL-L-VALYL)', 'Cyclic(D-.alpha.-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-.alpha.-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-.alpha.-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl )', 'MFCD00005114', 'Cyclo(D-?-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-?-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-?-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl)', 'valinomycin', 'Valinomycin', '2001-95-8']	1110.63116	2.343300000000008	positive	mcebio	pluskal_mce_1D3_D9_id
MDBARDSTXONTFS-MNDUUMEHSA-N	MDBARDSTXONTFS	Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1	Cc1c(Cc2c(C(C)C)[nH]nc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(OCCCNCCC(N)=O)c1	666842-36-0	['666842-36-0', 'KGA-2727', 'CHEMBL5178665', '3-(3-{4-[3-(beta-D-glucopyranosyloxy)-5-isopropyl-1Hpyrazol-4-ylmethyl]-3-methylphenoxy}propylamino)propionamide', '3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]propanamide', 'KGA2727', 'SCHEMBL4187341', 'MDBARDSTXONTFS-MNDUUMEHSA-N', 'DTXSID201105269', 'EX-A4089', 'BDBM50595439', 'KGA-2727?', 's8938', 'AKOS040741913', 'Propanamide, 3-[[3-[4-[[3-(', 'AC-36523', 'MS-29911', 'HY-123797', 'CS-0085818', 'G17399', '3-((3-(4-((5-Isopropyl-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1H-pyrazol-4-yl)methyl)-3-methylphenoxy)propyl)amino)propanamide', '3-(3-(4-(3-(beta-D-glucopyranosyloxy)-5-isopropyl-1H-pyrazol-4-ylmethyl)-3-methylphenoxy)propylamino)propionamide', '3-[(3-{4-[(3-isopropyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-pyrazol-4-yl)methyl]-3-methylphenoxy}propyl)amino]propanamide', '3-[[3-[4-[[3-(I(2)-D-Glucopyranosyloxy)-5-(1-methylethyl)-1H-pyrazol-4-yl]methyl]-3-methylphenoxy]propyl]amino]propanamide', '4-[(4-{3-[2-(Carbamoyl)ethylamino]propoxy}-2-methylphenyl)-methyl]-3-(beta-D-glucopyranosyloxy)-5-isopropyl-1H-pyrazole', '4-[(4-{3-[2-(Carbamoyl)ethylamino]propoxy}-2-methylphenyl)methyl]-3-(beta-D-glucopyranosyloxy)-5-isopropyl-1H-pyrazole', 'Propanamide, 3-[[3-[4-[[3-(|A-D-glucopyranosyloxy)-5-(1-methylethyl)-1H-pyrazol-4-yl]methyl]-3-methylphenoxy]propyl]amino]-', '3-[[3-[4-[[3-(beta-D-Glucopyranosyloxy)-5-(1-methylethyl)-1H-pyrazol-4-yl]methyl]-3-methylphenoxy]propyl]amino]propanamide', '666842-36-0', 'KGA-2727', '666842-36-0']	536.284614	-1.298739999999995	positive	mcebio	pluskal_mce_1D3_D9_id
NNFUWNLENRUDHR-HKBQPEDESA-N	NNFUWNLENRUDHR	COc1cnc(C2(CNC(=O)C(C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1	COc1cnc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1	204067-01-6	['204067-01-6', 'PD 176252', 'PD-176252', 'PD176252', 'CHEMBL405908', '1H-Indole-3-propanamide, N-((1-(5-methoxy-2-pyridinyl)cyclohexyl)methyl)-alpha-methyl-alpha-((((4-nitrophenyl)amino)carbonyl)amino)-, (alphaS)-', 'JT21Y57650', '(2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide', 'UNII-JT21Y57650', 'GTPL626', '(S)-N-[[1-(5-METHOXY-2-PYRIDINYL)CYCLOHEXYL]METHYL]-A-METHYL-A-[[-(4-NITROPHENYL)AMINO]CARBONYL]AMINO-1H-INDOLE-3-PROPANAMIDE', 'SCHEMBL397897', 'DTXSID90431389', 'HMS3742I15', 'BDBM50071739', 'AKOS024457189', 'AKOS040742374', 'NCGC00378666-01', '(S)-N-[[1-(5-Methoxy-2-pyridinyl)cyclohexyl]methyl]-alpha-methyl-alpha-[[[-(4-nitrophenyl)amino]carbonyl]amino-1H-indole-3-propanamide', '1H-Indole-3-propanamide, N-((1-(5-methoxy-2-pyridinyl)cyclohexyl)methyl)-alpha-methyl-alpha-((((4-nitrophenyl)amino)carbonyl)amino)-, (S)-', 'MS-30465', 'HY-103286', 'CS-0027145', 'G13683', 'J-013286', 'Q27088279', '(S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl)-cyclohexylmethyl]-2-methyl-2-[3-(4-nitro-phenyl)-ureido]-propionamide', '1H-INDOLE-3-PROPANAMIDE, N-((1-(5-METHOXY-2-PYRIDINYL)CYCLOHEXYL)METHYL)-.ALPHA.-METHYL-.ALPHA.-((((4-NITROPHENYL)AMINO)CARBONYL)AMINO)-, (.ALPHA.S)-', '1H-INDOLE-3-PROPANAMIDE, N-((1-(5-METHOXY-2-PYRIDINYL)CYCLOHEXYL)METHYL)-.ALPHA.-METHYL-.ALPHA.-((((4-NITROPHENYL)AMINO)CARBONYL)AMINO)-, (S)-', '8B8', '(S)-N-[[1-(5-Methoxy-2-pyridinyl)cyclohexyl]methyl]-?-methyl-?-[[[-(4-nitrophenyl)amino]carbonyl]amino-1H-indole-3-propanamide', '204067-01-6', 'PD176252', '204067-01-6']	584.274718	3.8594300000000032	positive	mcebio	pluskal_mce_1D3_D9_id
LKJPYSCBVHEWIU-KRWDZBQOSA-N	LKJPYSCBVHEWIU	CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	(R)-Bicalutamide	['(R)-Bicalutamide', '113299-40-4', '(R)-Casodex', '(-)-Bicalutamide', 'R-BICALUTAMIDE', '(2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE', 'Bicalutamide, (R)-', 'Bicalutamide, (-)-', 'Z9DL98I0AF', 'CHEMBL63560', '(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide', '(R)-N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanamide', '122544-02-9', 'C18H14F4N2O4S', '(R)-(-)Bicalutamide', 'Propanamide, N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methyl-, (2R)-', 'SMR002246884', 'CHEBI:3090', 'NCGC00167487-01', 'UNII-Z9DL98I0AF', 'SCHEMBL3612', 'MLS006010059', 'MLS006011750', '(R)-(-)-BICALUTAMIDE', 'BDBM18678', 'CHEBI:39589', '1z95', 'LKJPYSCBVHEWIU-KRWDZBQOSA-N', 'HMS3604I05', 'AZD-1907', 'BCP21466', 'STK631358', 'AKOS005563832', 'DB02932', 'NCGC00167487-02', 'NCGC00167487-12', 'NCGC00167487-15', 'MS-27639', 'HY-108250', 'CS-0027716', 'J-002937', 'Q63390492', '(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorobenzene)sulfonyl]-2-hydroxy-2-methylpropanamide', '(R)-N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methylpropanamide', 'N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfonyl)- 2-hydroxy-2-methylpropionamide', 'Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-, (2R)-; Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-, (R)-; (2R)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide; (R)-Bicalutamide; (R)-Casodex', 'DTXSID501016794', 'MFCD00870866', '(R)-Bicalutamide', '(R)-Bicalutamide', '113299-40-4']	430.061041	2.281540000000001	negative	mcebio	pluskal_mce_1D3_D9_id
ODZUWQAFWMLWCF-UHFFFAOYSA-N	ODZUWQAFWMLWCF	CC(C(=O)O)c1c2occ(-c3ccccc3)c2ccc1	CC(C(=O)O)c1c2occ(-c3ccccc3)c2ccc1	Furaprofen	['Furaprofen', '67700-30-5', 'Enprofen', 'R-803', 'R803', 'alpha-Methyl-3-phenyl-7-benzofuranacetic acid', '2-(3-phenyl-1-benzofuran-7-yl)propanoic acid', '7-Benzofuranacetic acid, alpha-methyl-3-phenyl-, (+-)-', 'T9G78A1R21', 'Furaprofeno', 'Furaprofenum', 'Furaprofen [USAN:INN]', 'Furaprofenum [INN-Latin]', 'Furaprofeno [INN-Spanish]', 'EINECS 266-919-6', 'UNII-T9G78A1R21', '(+-)-alpha-Methyl-3-phenyl-7-benzofuranacetic acid', 'FURAPROFEN [INN]', 'Furaprofen (USAN/INN)', 'FURAPROFEN [USAN]', 'SCHEMBL43537', 'CHEMBL2107396', 'DTXSID70867309', 'HY-U00213', 'AKOS040742530', 'CS-7343', 'DB06499', 'MS-23760', '2-(3-Phenylbenzofuran-7-yl)propanoic acid', 'NS00055944', 'D04273', 'Q27289850', '(+/-)-.ALPHA.-METHYL-3-PHENYL-7-BENZOFURANACETIC ACID', '7-BENZOFURANACETIC ACID, .ALPHA.-METHYL-3-PHENYL-, (+/-)-', '37664-95-2', '(R)-alpha-Methyl-3-phenyl-7-benzofuranacetic acid', '(S)-alpha-Methyl-3-phenyl-7-benzofuranacetic acid', 'Furaprofen', 'Furaprofen', '67700-30-5']	266.094294	3.4247500000000013	missing	mcebio	pluskal_mce_1D3_D9_id
UQZCQKXJAXKZQH-LBPRGKRZSA-N	UQZCQKXJAXKZQH	CC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1c(C(F)(F)F)c(=O)[nH]nc1	C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1c(C(F)(F)F)c(=O)[nH]nc1	RBN-2397	['RBN-2397', 'Atamparib', '2381037-82-5', 'RBN2397', 'Atamparib [INN]', 'Atamparib [USAN]', '4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one', 'B1MW2ME77A', '(S)-5-((1-(3-Oxo-3-(4-(5-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)propoxy)propan-2-yl)amino)-4-(trifluoromethyl)pyridazin-3(2H)-one', '5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one', '3(2H)-Pyridazinone, 5-(((1S)-1-methyl-2-(3-oxo-3-(4-(5-(trifluoromethyl)-2-pyrimidinyl)-1-piperazinyl)propoxy)ethyl)amino)-4-(trifluoromethyl)-', '3(2H)-Pyridazinone, 5-[[(1S)-1-methyl-2-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl]propoxy]ethyl]amino]-4-(trifluoromethyl)-', 'Atamparib [USAN:INN]', 'UNII-B1MW2ME77A', 'Rbn 2397', 'CHEMBL5095043', 'SCHEMBL21521281', 'GTPL13118', 'UQZCQKXJAXKZQH-LBPRGKRZSA-N', 'GLXC-26409', '5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one', 'BCP33764', 'EX-A4038', 'RBN2397;RBN 2397', 'NSC825956', 's8993', 'WHO 11539', 'AKOS040736567', 'NSC-825956', 'AC-36483', 'AS-76787', 'HY-136174', 'CS-0120272', 'D97647', 'A935907', '5-(((2S)-1-(3-Oxo-3-(4-(5-(trifluoromethyl)pyrimidin-2- yl)piperazin-1-yl)propoxy)propan-2-yl)amino)-4- (trifluoromethyl)pyridazin-3(2H)-one', '5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)-2H-pyridazin-3-one', 'Atamparib [WHO-DD]', 'RBN-2397', 'RBN-2397', '2381037-82-5']	523.176657	2.1826500000000006	both	mcebio	pluskal_mce_1D3_D9_id
HQRPEIZLSDDCOA-OWOJBTEDSA-N	HQRPEIZLSDDCOA	Oc1ccc(C=Cc2cc(O)cc(F)c2)cc1	Oc1ccc(/C=C/c2cc(O)cc(F)c2)cc1	861446-16-4	"['861446-16-4', '3-fluoro-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenol', 'SCHEMBL3682513', 'AKOS040736610', 'MS-23305', 'HY-136203', 'CS-0120587', 'G17486', ""5-Fluorostilbene-3,4'-diol"", 'Resveratrol analog 1', '861446-16-4', 'Resveratrol analog 1', '861446-16-4']"	230.074308	2.3730600000000006	negative	mcebio	pluskal_mce_1D3_D9_id
DURULFYMVIFBIR-UHFFFAOYSA-N	DURULFYMVIFBIR	CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1	CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1	practolol	"['practolol', '6673-35-4', 'Dalzic', 'Eraldin', 'Teranol', 'Practololum', 'Praktololu', 'rac Practolol', 'dl-Practolol', 'ICI 50172', 'AY 21011', '1-(4-Acetamidophenoxy)-3-isopropylamino-2-propanol', 'ICI-50172', 'N-[4-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]PHENYL]ACETAMIDE', 'N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide', ""4'-(2-Hydroxy-3-(isopropylamino)propoxy)acetanilide"", 'N-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide', 'N-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide', 'N-(4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide', 'N-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide', 'Acetamide, N-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-', 'CHEMBL6995', 'SUG9176GRW', 'AY-21011', 'I.C.I. 50,172', 'AY-21,011', 'DTXSID0021179', 'CHEBI:258351', 'Practolol (USAN)', '(+-)-Practolol', 'NCGC00024810-02', 'Practololo [DCIT]', 'Praktololu [Polish]', 'N-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetamide', 'Practololo', 'I.C.I.-50,172', 'PRACTOLOL [USAN]', 'Acetamide, N-[4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-', 'Practololum [INN-Latin]', ""4'-[2-Hydroxy-3-(Isopropylamino)propoxy]acetanilide"", 'DTXCID001179', ""Acetanilide, 4'-(2-hydroxy-3-(isopropylamino)propoxy)-"", ""Acetanilide, 4'-[2-hydroxy-3-(isopropylamino)propoxy]-"", 'Prestwick_742', 'Spectrum_001454', 'CCRIS 1089', '(+/-)-Practolol', 'SR-01000597449', 'EINECS 229-712-1', 'UNII-SUG9176GRW', 'Practalol', 'Practolol [USAN:INN:BAN]', 'Practolol,(+)', 'Practolol,(-)', 'CAS-6673-35-4', 'PRACTOLOL [INN]', 'PRACTOLOL [MI]', 'Prestwick0_000332', 'Prestwick1_000332', 'Prestwick2_000332', 'Prestwick3_000332', 'Spectrum2_001572', 'Spectrum4_000859', 'Spectrum5_001123', 'N-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide', 'PRACTOLOL [MART.]', 'PRACTOLOL [WHO-DD]', 'Oprea1_095524', 'SCHEMBL39925', 'BSPBio_000363', 'GTPL555', 'KBioGR_001497', 'KBioSS_001934', 'MLS002153779', 'DivK1c_000901', 'SPBio_001504', 'SPBio_002284', 'BPBio1_000401', 'Practolol, >=95% (HPLC)', 'BDBM25749', 'HMS502N03', 'KBio1_000901', 'KBio2_001934', 'KBio2_004502', 'KBio2_007070', 'DURULFYMVIFBIR-UHFFFAOYSA-N', 'NINDS_000901', 'HMS1569C05', 'HMS2089I09', 'HMS2096C05', 'HMS2233K23', 'HMS3374G04', 'HMS3713C05', 'Tox21_110928', 'CCG-39350', 'AKOS002685374', 'AKOS016054902', 'Tox21_110928_1', 'DB01297', 'IDI1_000901', 'NCGC00024810-03', 'NCGC00024810-04', 'NCGC00024810-07', 'LS-12647', 'SMR001233163', 'SBI-0051937.P002', 'HY-119802', 'AB00052459', 'CS-0078043', 'FT-0673986', 'EN300-72170', 'D05587', 'L000491', 'Q7237376', 'SR-01000597449-1', 'SR-01000597449-2', 'SR-01000597449-4', '4-[2-Hydroxy-3-(isopropylamino)propoxy]-acetanilide', 'BRD-A41304429-001-04-9', 'BRD-A41304429-001-12-2', 'Z274728816', ""DL-4'-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)ACETANILIDE"", 'N-(4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl)acetamide #', '[3-(4-Acetylamino-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium', 'ALBB-033372', 'STL489279', 'practolol', 'Practolol', '6673-35-4']"	266.163043	0.5396799999999997	positive	mcebio	pluskal_mce_1D3_D9_id
KXRZBTAEDBELFD-UHFFFAOYSA-N	KXRZBTAEDBELFD	COc1nccnc1NS(=O)(=O)c1ccc(N)cc1	COc1nccnc1NS(=O)(=O)c1ccc(N)cc1	SULFALENE	"['SULFALENE', '152-47-6', 'Sulfamethoxypyrazine', 'Sulfametopyrazine', 'Sulfamethopyrazine', 'Sulfalen', '4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide', 'Kelfizine', 'Sulfapyrazinemethoxine', 'Sulfapyrazinemethoxyne', 'Kelfizin', 'Kelfizina', 'Dalysep', 'Sulfapyrazinemethoxyine', 'Kelfizine W', 'SMP2', '3-Methoxy-2-sulfapyrazine', '2-Sulfanilamido-3-methoxypyrazine', '3-Methoxy-2-sulfanilamidopyrazine', 'Farmitalia 204/122', '3-Methoxypyrazine sulfanilamide', '2-Methoxy-3-sulfanilamidopyrazine', 'NSC-110433', 'N1-(3-Methoxypyrazinyl)sulfanilamide', 'Benzenesulfonamide, 4-amino-N-(3-methoxypyrazinyl)-', '2-(p-Aminobenzenesulfanamide)-3-methoxypyrazine', '2-(p-Aminobenzenesulfonamido)-3-methoxypyrazine', 'AS 18908', 'F.I. 5978', 'Pyrazine, 2-sulfanilamido-3-methoxy-', '4-Amino-N-(3-methoxypyrazinyl)benzenesulfonamide', 'AS-18908', 'N1-(3-Methoxy-2-pyrazinyl)sulfanilamide', 'N(sup1)-(3-Methoxypyrazinyl)sulfanilamide', 'N(sup 1)-(3-Methoxypyrazinyl)sulfanilamide', '4-Amino-N-(3-methoxy-2-pyrazinyl)-benzenesulfonamide', 'Sulfalene(SMPZ)', 'N(sup1)-(3-Methoxy-2-pyrazinyl)sulfanilamide', 'Sulfalene (USAN)', 'N(sup 1)-(3-Methoxy-2-pyrazinyl)sulfanilamide', ""Sulfanilamide, N'-(3-methoxypyrazinyl)-"", 'Sulfanilamide, N1-(3-methoxypyrazinyl)-', 'Sulfamethopyrazine (JAN)', 'Sulfanilamide, N(sup 1)-(3-methoxypyrazinyl)-', 'Sulfanilamide, N(sup 1)-(3-methoxy-2-pyrazinyl)-', 'T6BL4ZC15G', 'Sulfametopyrazine;AS-18908', 'Sulfalenum', 'DTXSID2046179', 'CHEBI:32162', 'Solfametopirazina', 'NSC110433', 'Sulfalene [USAN:INN]', '4-amino-N-(3-methoxypyrazin-2-yl)benzene-1-sulfonamide', 'Sulfalenum [INN-Latin]', 'Solfametopirazina [DCIT]', 'Sulfaleno [INN-Spanish]', 'NCGC00160482-01', 'Sulfaleno', 'SULFALENE [USAN]', 'Sulfametoxypyridazin', '2-Sulfanilamide 3-methoxy-pyrazine', 'SULFAMETHOPYRAZINE [JAN]', '4-Amino-N-(3-methoxy-pyrazin-2-yl)-benzenesulfonamide', 'DTXCID0026179', 'Kelfizina (TN)', 'CAS-152-47-6', 'SMR000011031', 'FI 5978', 'WR 4629', 'EINECS 205-804-7', 'CBMicro_013257', 'UNII-T6BL4ZC15G', 'NSC 110433', 'BRN 0622512', 'Vetkelfizina', 'Policydal', 'N-(3-Methoxypyrazin-2-yl)sulfanilamide', 'SULFALENE [INN]', 'SULFALENE [MI]', 'SULFALENE [WHO-DD]', 'Oprea1_010520', 'SCHEMBL28404', '4-Amino-N-(3-methoxypyrazinyl)-benzenesulfonamide', '5-25-12-00574 (Beilstein Handbook Reference)', 'MLS001304101', 'MLS001304170', 'Butadiene sulfone;3-Sulfolene', '4-Amino-N-(3-methoxypyrazin-2-yl);benzenesulfonamide', 'CHEMBL1525826', 'GTPL10174', 'SULFAMETOPYRAZINE [MART.]', 'KXRZBTAEDBELFD-UHFFFAOYSA-N', 'HMS2866D06', 'HMS3604L11', 'BCP30869', 'HY-A0130', 'SMSF0004129', 'Tox21_111844', 'WLN: T6N DNJ BO1 CMSWR DZ', 'AC-750', 'MFCD00437754', 's4976', 'AKOS000538590', 'Tox21_111844_1', 'CB03172', 'CCG-112228', 'CS-8165', 'DB00664', 'KS-5333', 'NCGC00160482-02', 'Sulfalene 100 microg/mL in Acetonitrile', 'BIM-0013167.P001', 'FT-0603363', 'NS00003478', 'Sulfanilamide, N1-(3-methoxy-2-pyrazinyl)-', 'A11687', 'D01216', 'EN300-124886', 'Sulfalene Sulfamethoxypyrazine Sulfametopyrazine', 'A809315', 'SR-01000817374', 'Q-201763', 'Q6577302', 'SR-01000817374-3', 'Z277559098', '4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide;Sulfalene', 'Sulfametopyrazine; AS-18908; Sulfalene; Sulfaleno;Sulfamethoxypyrazine', '5175-55-3', 'Sulfalene (sulfamethoxypyrazine)', 'BBL023067', 'STK386859', 'DB-043149', 'A16975', 'Sulfametopyrazine; AS-18908', 'SULFALENE', 'Sulfalene', '152-47-6']"	280.063011	-0.4634399999999994	positive	mcebio	pluskal_mce_1D3_D9_id
ZDXUKAKRHYTAKV-UHFFFAOYSA-N	ZDXUKAKRHYTAKV	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1	Lercanidipine	['Lercanidipine', '100427-26-7', 'Lercanidipine [INN]', 'Lercanil', 'Lercanidipine (INN)', 'V7XTJ4R0BH', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[(3,3-diphenylpropyl)methylamino]-1,1-dimethylethyl] 5-methyl ester', 'masnidipine', '3-(1-((3,3-diphenylpropyl)(methyl)amino)-2-methylpropan-2-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Lercanil (TN)', 'NCGC00167492-01', 'UNII-V7XTJ4R0BH', 'Lercanidipine [INN:BAN]', 'Lercanidipine?', '2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] ester O3-methyl ester', '5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'LERCANIDIPINE [MI]', 'SCHEMBL25268', 'LERCANIDIPINE [WHO-DD]', 'CHEMBL250270', 'SCHEMBL6846222', 'DTXSID2048327', 'CHEBI:135930', 'ZDXUKAKRHYTAKV-UHFFFAOYSA-N', 'HMS3604G05', 'BCP21318', 'HY-B0612', 's5861', 'AKOS005571238', 'DB00528', 'SDCCGSBI-0633690.P001', 'NCGC00167492-02', 'NCGC00167492-11', '(+-)-2-((3,3-Diphenylpropyl)methylamino)-1,1-dimethylethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'AC-15409', 'AS-75252', 'FT-0631006', 'NS00002039', 'C13971', 'D08111', 'A800200', 'A929939', 'EN300-19767833', 'Q410492', 'SR-01000884000', 'SR-01000884000-1', '[2-oxo-3-(3-trifluoromethyl-phenoxy)-propyl]-phosphonic', '2-((3,3-DIPHENYLPROPYL)METHYLAMINO)-1,1-DIMETHYLETHYL METHYL (4RS)-2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 2-((3,3-DIPHENYLPROPYL)METHYLAMINO)-1,1-DIMETHYLETHYL METHYL ESTER', '3,5-Pyridinedicarboxylic acid, 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(3,3-diphenylpropyl)methylamino)-1,1-dimethylethyl methyl ester', 'O5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methyl-propan-2-yl] O3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Lercanadipine', 'BBL029074', 'STK639861', '132866-11-6', 'Lercanidipine (hydrochloride)', 'Lercanidipine hydrochloride', 'Lercanidipine HCl', 'Cardiovasc', 'Corifeo', 'Carmen', 'Lercadip', 'Lerzam', 'Lercan', 'LERCANIDIPINEHCL', 'Rec-15/2375', '100427-27-8', 'Lercanidipine hydrochloride hemihydrate', '3-(1-((3,3-diphenylpropyl)(methyl)amino)-2-methylpropan-2-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride', 'Lercanidipine hydrochloride [USAN]', 'OA8TFX68PE', '5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride', 'DTXSID3046665', 'Lercapin', 'Lercaton', 'Lerkamen', 'Renovia', 'Vasodip', 'Zanicor', 'Zandip', 'DTXCID1026665', 'Zanidip', 'Lerdip', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-((3,3-diphenylpropyl)methylamino)-1,1-dimethylethyl methyl ester, monohydrochloride', '3-(1-((3,3-Diphenylpropyl)(methyl)amino)-2-methylpropan-2-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride(1:x)', 'CAS-132866-11-6', 'Zanidip (hydrochloride)', 'UNII-OA8TFX68PE', 'Masnidipine (hydrochloride)', 'R 75', 'Zanedip', 'Cardiovasc (TN)', 'LCP-Lerc', '2-((3,3-diphenylpropyl)methylamino)-1,1-dimethylethyl methyl (4RS)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate monohydrochloride', '2-[(3,3-Diphenylpropyl)methylamino]-1,1-dimethylethyl methyl (4RS)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate monohydrochloride', 'Zanidip hydrochloride', 'Masnidipine hydrochloride', 'SCHEMBL217099', 'CHEMBL2106419', 'CHEBI:31771', 'HY-B0612A', 'Lercanidipine-[d3] Hydrochloride', 'TJN-324', 'Lercanidipine hydrochloride (1:x)', 'Lercanidipine hydrochloride- Bio-X', 'BCP11375', 'Tox21_112493', 'Tox21_500144', 'MFCD07773089', 's4597', 'AKOS015846519', 'Tox21_112493_1', 'AC-1420', 'CCG-221448', 'CCG-270327', 'LP00144', 'Lercanidipine hydrochloride (JAN/USAN)', 'LERCANIDIPINE HYDROCHLORIDE [MI]', 'LERCANIDIPINE HYDROCHLORIDE [JAN]', 'NCGC00167492-03', 'NCGC00260829-01', 'AS-13358', 'BL164618', 'LERCANIDIPINE HYDROCHLORIDE [MART.]', 'DB-042142', 'LERCANIDIPINE HYDROCHLORIDE [WHO-DD]', 'FT-0627794', 'FT-0631144', 'FT-0670749', 'FT-0670750', 'L0282', 'Lercanidipine hydrochloride, >=98% (HPLC)', 'D01849', 'A806509', 'J-006235', 'J-006236', 'J-521641', 'Q27285537', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-[(3,3-diphenylpropyl)', '2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] ester O3-methyl ester hydrochloride', '3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium;chloride', '3,5-Pyridinedicarboxylic acid, 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(3,3-diphenylpropyl)methylamino)-1,1-dimethylethyl methyl ester, monohydrochloride', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[(3,3-diphenylpropyl)methylamino]-1,1-dimethylethyl] 5-methyl ester, hydrochloride (1:1)', 'O5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methyl-propan-2-yl] O3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride', 'Lercanidipine', 'Lercanidipine (hydrochloride)', '132866-11-6']	611.299536	5.933660000000006	both	mcebio	pluskal_mce_1D3_D10_id
CIUUIPMOFZIWIZ-UHFFFAOYSA-N	CIUUIPMOFZIWIZ	Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1	Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1	56741-95-8	['56741-95-8', 'Bropirimine', '2-Amino-5-bromo-4-hydroxy-6-phenylpyrimidine', 'ABPP', '2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL', '2-amino-5-bromo-6-phenylpyrimidin-4(3H)-one', 'U-54461', 'Bropiriminum [Latin]', '2-Amino-5-bromo-6-phenyl-4(3H)-pyrimidinone', '2-amino-5-bromo-6-phenyl-1H-pyrimidin-4-one', '4(1H)-Pyrimidinone, 2-amino-5-bromo-6-phenyl-', 'NSC-149027', 'J57CTF25XJ', 'DTXSID5046803', 'CHEBI:31307', '2-amino-5-bromo-4-phenyl-1H-pyrimidin-6-one', '2-amino-5-bromo-6-phenyl-3H-pyrimidin-4-one', '4(3H)-Pyrimidinone, 2-amino-5-bromo-6-phenyl-', 'U-54,461', 'NCGC00181015-01', 'DTXCID3026803', 'Bropirimina [Spanish]', 'Bropirimina', 'Bropiriminum', 'Remisar', 'CAS-56741-95-8', 'CCRIS 3730', '2-Amino-5-bromo-6-phenyl-4(1H)-pyrimidinone', 'UNII-J57CTF25XJ', 'BRN 0651807', '5-Bromo-6-phenylisocytosine', 'Bropirimine [USAN:INN:BAN]', '1rsi', 'NSC 149027', '2-Amino-5-bromo-6-phenyl-4-pyrimidinol', 'BROPIRIMINE [MI]', 'BROPIRIMINE [INN]', 'BROPIRIMINE [JAN]', 'BROPIRIMINE [USAN]', 'Cambridge id 5344828', 'SCHEMBL4058', 'BROPIRIMINE [MART.]', '5-25-15-00166 (Beilstein Handbook Reference)', 'CHEMBL37387', 'Bropirimine (JAN/USAN/INN)', 'Bropirimine, >=98% (HPLC)', 'HMS1582P07', 'Tox21_112665', 'BDBM50449125', 'MFCD00813905', 'NSC149027', 'PNU-54461', 'AKOS005207829', 'AKOS015892322', 'AKOS024458088', 'Tox21_112665_1', 'CCG-222555', 'CS-W009350', 'DB04168', 'DS-0692', 'HY-W008634', 'SB60857', 'NCGC00273564-01', 'NCGC00273564-04', '4-Pyrimidinol, 2-amino-5-bromo-6-phenyl-', 'DB-005946', 'FT-0602773', '2-Amino-5-bromo-6-phenyl-4(3H)-pyrimidone', 'D01666', 'EN300-235927', 'AB00081669-01', '4(1H)-Pyrimidinone,3-dihydro-2-imino-6-phenyl-', 'A831159', 'Q4975364', '2-amino-5-bromo-6-phenyl-3,4-dihydropyrimidin-4-one', 'F2158-0617', 'Z1272069497', '2-amino-5-bromo-6-phenyl-1H-pyrimidin-4-one;2-Amino-5-bromo-4-hydroxy-6-phenylpyrimidine', '56741-95-8', 'Bropirimine', '56741-95-8']	264.985074	1.92086	negative	mcebio	pluskal_mce_1D3_D10_id
BVPWJMCABCPUQY-UHFFFAOYSA-N	BVPWJMCABCPUQY	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1	Clebopride	"['Clebopride', '55905-53-8', 'Cleboril', '4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide', 'LAS 9273', 'EINECS 259-885-9', ""N-(1'-Benzyl-4'-piperidyl)-2-methoxy-4-amino-5-chlorobenzamide"", '4-Amino-N-(1-benzyl-4-piperidyl)-5-chloro-o-anisamide', 'CHEMBL325109', 'LAS-9273', 'Clanzol', 'Cleprid', 'Motilex', 'Amicos', 'Clast', 'Clebopride (USAN)', 'I0A84520Y9', 'clebopride malate', 'CLEBOPRIDE [USAN]', 'BENZAMIDE, 4-AMINO-5-CHLORO-2-METHOXY-N-(1-(PHENYLMETHYL)-4-PIPERIDINYL)-', 'Clebopride hydrogen malate', 'Cleboprida', 'Clebopridum', 'Clebopridum [INN-Latin]', '4-Amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]benzamide', 'Cleboprida [INN-Spanish]', 'NCGC00016951-01', 'CAS-84370-95-6', 'BRN 0493934', 'Clebopride [USAN:INN:BAN]', 'UNII-I0A84520Y9', '4-AMINO-5-CHLORO-2-METHOXY-N-(1-(PHENYLMETHYL)-4-PIPERIDINYL)BENZAMIDE', 'Clebopride,(S)', 'Cleboril (TN)', 'Spectrum_001692', 'CLEBOPRIDE [MI]', 'SpecPlus_000752', '4-Amino-5-chloro-2-methoxy-N-(1-benzyl-4-piperidyl)benzamide', 'CLEBOPRIDE [INN]', 'Prestwick0_000380', 'Prestwick1_000380', 'Prestwick2_000380', 'Prestwick3_000380', 'Spectrum2_000767', 'Spectrum3_001997', 'Spectrum4_000083', 'Spectrum5_001571', 'CLEBOPRIDE [MART.]', 'CLEBOPRIDE [WHO-DD]', 'SCHEMBL25710', 'BSPBio_000539', 'BSPBio_003597', 'KBioGR_000346', 'KBioSS_002172', '5-22-08-00086 (Beilstein Handbook Reference)', 'DivK1c_006848', 'SPBio_000814', 'SPBio_002460', 'BPBio1_000593', 'DTXSID7022831', 'SCHEMBL25259199', 'CHEBI:92309', 'KBio1_001792', 'KBio2_002172', 'KBio2_004740', 'KBio2_007308', 'KBio3_003039', 'BDBM50132693', 'AKOS027420458', 'DB13511', 'NCGC00016951-02', 'NCGC00016951-03', 'NCGC00177974-01', 'NCGC00177974-02', 'AB00053707', 'NS00033420', '(5-Thiazolyl)methyl-(4-nitrophenyl)carbonate', 'D03534', '4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-', 'L000785', 'Q5131021', 'BRD-K17294426-050-05-7', '4-amino-N-(1-benzyl-4-piperidinyl)-5-chloro-2-methoxybenzamide', '4-Amino-N-(1-benzyl-piperidin-4-yl)-5-chloro-2-methoxy-benzamide', '4-amino-5-chloro-2-(methyloxy)-N-[1-(phenylmethyl)piperidin-4-yl]benzamide', '4-Amino-N-(1-benzyl-piperidin-4-yl)-5-chloro-2-methoxy-benzamide(Clebopride)', 'Anti-Secretory Agent', '57645-91-7', 'Clebopride (malate)', 'Clebopride malate [JAN]', '4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;2-hydroxybutanedioic acid', 'H9490V5216', '4-Amino-5-chloro-2-methoxy-N-(1-benzyl-4-piperidyl)benzamide malate', 'BENZAMIDE, 4-AMINO-5-CHLORO-2-METHOXY-N-(1-BENZYL-4-PIPERIDYL)-, MALATE', 'Malic acid, compound with 4-amino-N-(1-(benzyl)piperidin-4-yl)-5-chloro-2-methoxybenzamide (1:1)', 'CLEBOPRIDE MALATE [MI]', 'SCHEMBL3701285', 'NIOSH/BZ3270000', 'HY-B1613A', 'DTXSID20973227', 'CLEBOPRIDE MALATE [MART.]', '(+/-)-CLEBOPRIDE MALATE', 'CLEBOPRIDE MALATE [WHO-DD]', 'BCP13526', 's6455', 'CLEBOPRIDE MALATE, (+/-)-', 'CS-5311', 'CLEBOPRIDE MALATE [EP MONOGRAPH]', 'BZ32700000', 'Q27279789', '4-Amino-N-(1-benzyl-4-piperidyl)-5-chloro-o-anisamide hydroxysuccinate', '4-Amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide 2-hydroxysuccinate', 'o-Anisamide, 4-amino-N-(1-benzyl-4-piperidyl)-5-chloro-, hydroxysuccinate (salt)', '2-Hydroxybutanedioic acid--4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzene-1-carboximidic acid (1/1)', 'Clebopride', 'Clebopride (malate)', '57645-91-7']"	373.155705	2.3727600000000004	positive	mcebio	pluskal_mce_1D3_D10_id
WQKVVTLTCHDAST-UHFFFAOYSA-N	WQKVVTLTCHDAST	Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cc(C(F)(F)F)ccc3)nc21	Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cc(C(F)(F)F)ccc3)nc21	635324-72-0	"['635324-72-0', 'CTLA-4 inhibitor', 'Ctla-4 - inhibitor', ""2-(4-Fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1,2-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(6H)-one"", 'CTLA-4-inhibitor', 'B7/CD28 interaction inhibitor 1', 'VC-24720', '4-(4-fluorophenyl)-10-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one', 'CTLA-4 inhibitor 1', 'SCHEMBL23860573', 'C21H13F4N5O', 'EX-A913', 'BCP16856', 'MFCD28127008', 'AKOS027439956', 'BS-17357', 'HY-102090', 'CS-0022985', 'ABM-24720;B7/CD28 interaction inhibitor 1', 'N11420', 'A914724', 'J-690337', ""2-(4-fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1,6-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(2H)-one"", '4-(4-fluorophenyl)-10-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentaazatricyclo[7.3.0.0(2),?]dodeca-1(9),2(6),7,11-tetraen-5-one', '4-(4-fluorophenyl)-10-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.0^{2,6]dodeca-1,6,8,11-tetraen-5-one', '4-{6-[(1E,2E)-2-(3-Methylbenzylidene)hydrazino]-2-[2-(2-pyridinyl)ethoxy]-4-pyrimidinyl}morpholine methanesulfonate', 'FT-0696799', '635324-72-0', 'B7/CD28 interaction inhibitor 1', '635324-72-0']"	427.105623	3.8437100000000015	both	mcebio	pluskal_mce_1D3_D10_id
YNQNYIHMAZLJAV-UHFFFAOYSA-N	YNQNYIHMAZLJAV	CN(CCNc1nn2c(-c3ccc(C(N)=O)cc3)cnc2cc1)C(=O)OC(C)(C)C	CN(CCNc1nn2c(-c3ccc(C(N)=O)cc3)cnc2cc1)C(=O)OC(C)(C)C	1454808-95-7	['1454808-95-7', 'LP-922761', 'tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate', 'CHEMBL4855590', 'tert-butyl N-[2-[[3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-N-methylcarbamate', 'LP 922761', 'SCHEMBL15254763', 'YNQNYIHMAZLJAV-UHFFFAOYSA-N', 'BDBM50573690', 'AKOS040741972', 'MS-27080', 'HY-120179', 'CS-0077098', 'G16342', '{2-[3-(4-Carbamoyl-phenyl)-imidazo[1,2-b]pyridazin-6-ylamino]-ethyl}-methyl-carbamic acid tert-butyl ester', 'tert-Butyl (2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate', '1454808-95-7', 'LP-922761', '1454808-95-7']	410.206639	1.7444500000000005	both	mcebio	pluskal_mce_1D3_D10_id
LWAFSWPYPHEXKX-UHFFFAOYSA-N	LWAFSWPYPHEXKX	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2	CARTEOLOL	['CARTEOLOL', '51781-06-7', 'Carteololum', 'Carteololum [INN-Latin]', '5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydroquinolin-2(1H)-one', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one', 'Carteolol (INN)', 'UNII-8NF31401XG', 'CHEBI:3437', '8NF31401XG', 'CHEMBL839', '2(1H)-Quinolinone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-', 'DTXSID3022746', 'CARTEOLOL [INN]', 'Carteololum (INN-Latin)', 'Carteolol [INN:BAN]', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one', '5-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)-3,4-DIHYDROCARBOSTYRIL', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one', 'carteololo', 'CARTEOLOL [JAN]', 'CARTEOLOL [MI]', 'Prestwick0_000446', 'Prestwick1_000446', 'Prestwick2_000446', 'Prestwick3_000446', 'CARTEOLOL [VANDF]', 'CARTEOLOL [WHO-DD]', 'Oprea1_672850', 'SCHEMBL24810', 'BSPBio_000492', 'SPBio_002431', 'BPBio1_000542', 'DTXCID202746', 'GTPL7142', 'SCHEMBL23721779', 'C07AA15', 'S01ED05', 'LWAFSWPYPHEXKX-UHFFFAOYSA-N', 'BCP13007', 'BDBM50040065', 'AKOS015918236', 'DB00521', '2(H)-Quinolinone, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-', '5-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)-3,4-dihydroquinolin-2(1H)-one', 'NCGC00179541-01', 'HY-17495', 'AB00514682', 'CS-0009237', 'NS00007545', 'C06874', 'D07624', 'AB00514682_06', 'A828767', 'EN300-18563029', 'L000777', 'Q546434', 'BRD-A42167015-003-03-7', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2-ol', '5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-2(1H)-quinolinone #', '(S)-5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydroquinolin-2(1H)-one', '5-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropyl]-3,4-dihydro-2(1H)-quinolinone', '51781-21-6', 'Carteolol hydrochloride', 'Carteolol HCl', 'Arteoptic', 'Cartrol', 'Mikelan', 'Abbott-43326', 'Ocupress', 'Endak hydrochloride', 'OPC-1085', 'Carteolol (hydrochloride)', 'OPC-1085 hydrochloride', 'Carteolol-d9Hydrochloride', 'NSC-300906', 'DTXSID4045478', 'Endak', '4797W6I0T4', 'Carbonolol', 'Endak mite', 'Abbott 43326', '5-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-2(1H)-quinolinone hydrochloride', '5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydrocarbostyril monohydrochloride', '2(1H)-Quinolinone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-, monohydrochloride', 'DTXCID2025478', '5-(2-Hydroxy-3-tert-butylamino)propoxy-3,4-dihydrocarbostyril hydrochloride', 'Teoptic', 'CHEBI:3438', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one hydrochloride', '5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydrocarbostyril monohydrochloride', '5-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-2(1H)-quinolinone Hydrochloride', '5-(3-tert-Butylamino-2-hydroxy-propoxy)-3,4-dihydro-2(1H)-chinolinon-hydrochlorid', 'OPC 1085', 'EINECS 257-415-7', 'dl-Carteolol Hydrochloride', 'NSC 300906', 'Arteolol', 'Carteol', 'UNII-4797W6I0T4', 'Mikelan LA', 'Ocupress (TN)', 'Cartrol (TN)', 'Carteolol hydrochloride [USAN:USP:JAN]', '5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydroquinolin-2(1H)-one hydrochloride', 'NCGC00016865-01', '5-(3-tert-Butylamino-2-hydroxy)propoxy-3,4-dihydrocarbostyril hydrochloride', 'CAS-51781-21-6', '5-(3-tert-Butylamino-2-hydroxy-propoxy)-3,4-dihydro-2(1H)-chinolinon-hydrochlorid [German]', 'SCHEMBL41380', 'MLS002153816', 'Carteolol Hydrochloride ,(S)', 'CHEMBL1201002', 'HMS1569I14', 'Pharmakon1600-01505519', 'BCP28338', 'EX-A1257', 'CARTEOLOL HYDROCHLORIDE [MI]', 'Tox21_110654', 'Carteolol hydrochloride (JP17/USP)', 'CARTEOLOL HYDROCHLORIDE [JAN]', 'HY-17495A', 'MFCD00941499', 'NSC300906', 'NSC760060', 's4278', 'CARTEOLOL HYDROCHLORIDE [USAN]', 'AKOS027379166', 'Tox21_110654_1', 'CARTEOLOL HYDROCHLORIDE [MART.]', 'CARTEOLOL HYDROCHLORIDE [VANDF]', 'CCG-213475', 'NSC-760060', '5-(3-((tert-Butyl)amino)-2-hydroxypropoxy)-3,4-dihydro-2-quinolone monohydrochloride', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride', 'CARTEOLOL HYDROCHLORIDE [USP-RS]', 'CARTEOLOL HYDROCHLORIDE [WHO-DD]', 'NCGC00179541-03', 'AS-74897', 'SMR001233186', 'DB-052022', 'C3015', 'CARTEOLOL HYDROCHLORIDE [ORANGE BOOK]', 'FT-0640026', 'SW197155-3', 'CARTEOLOL HYDROCHLORIDE [USP IMPURITY]', 'C75429', 'CARTEOLOL HYDROCHLORIDE [USP MONOGRAPH]', 'D00599', 'WLN: T66 BMVT&J GO1YQ1MX1&1&1 &GH', 'SR-01000841202', 'SR-01000841202-2', 'Q27106078', '5-(3-t-butylamino-2-hydroxypropoxy)-3,4-dihydrocarbostyril hydrochloride', '2(1H)-Quinolinone,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-, monohydrochloride', '2(1H)-Quinolinone, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro, monohydrochloride', '2(1H)-Quinolinone, 5-[3-[(1,1-dimethylethyl)amino]-2hydroxypropoxy]-3,4-dihydro, monohydrochloride', 'CARTEOLOL', 'Carteolol hydrochloride', '51781-21-6']	292.178693	0.8013699999999997	positive	mcebio	pluskal_mce_1D3_D10_id
HXHWSAZORRCQMX-UHFFFAOYSA-N	HXHWSAZORRCQMX	CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2	CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2	albendazole	['albendazole', '54965-21-8', 'Albenza', 'Eskazole', 'Zentel', 'Valbazen', 'Albendazol', 'Proftril', 'Albendazolum', 'Andazol', 'SK&F 62979', 'Methyl 5-(propylthio)-2-benzimidazolecarbamate', 'SKF 62979', 'SK&F-62979', '5-(Propylthio)-2-carbomethoxyaminobenzimidazole', 'SKF-62979', 'Albendazol [INN-Spanish]', 'Albendazolum [INN-Latin]', 'methyl N-[6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'NSC 220008', 'HSDB 7444', 'methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate', '(5-(Propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester', 'EINECS 259-414-7', 'O-Methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate', 'MFCD00083232', 'Albendazole-D3', 'NSC-220008', 'Albendazole(Albenza)', 'DTXSID0022563', 'UNII-F4216019LN', 'CHEBI:16664', 'Carbamic acid, [5-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester', 'CARBAMIC ACID, (5-(PROPYLTHIO)-1H-BENZIMIDAZOL-2-YL)-, METHYL ESTER', '((Propylthio)-5 1H-benzimidazolyl-2) carbamate de methyle', 'Bilutac', 'F4216019LN', 'CHEMBL1483', 'DTXCID202563', 'Zental', 'methyl N-[5-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'NSC220008', 'Albendazole [USAN:USP:INN:BAN:JAN]', 'methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate', 'NCGC00016876-01', 'CAS-54965-21-8', 'Albendazol (INN-Spanish)', 'Albendazolum (INN-Latin)', 'ALBENDAZOLE (MART.)', 'ALBENDAZOLE [MART.]', 'ALBENDAZOLE (USP-RS)', 'ALBENDAZOLE [USP-RS]', 'methyl [5-(propylthio)-1H-benzimidazol-2-yl]carbamate', 'methyl 5-(propylthio)-1H-benzo[d]imidazol-2-ylcarbamate', 'Methyl [5-(Propylthio)benzimidazol-2-yl]carbamate', 'Methyl (6-(propylthio)-1H-benzo[d]imidazol-2-yl)carbamate', 'ALBENDAZOLE (EP MONOGRAPH)', 'ALBENDAZOLE [EP MONOGRAPH]', 'ALBENDAZOLE (USP MONOGRAPH)', 'ALBENDAZOLE [USP MONOGRAPH]', 'methyl (NZ)-N-(5-propylsulfanyl-1,3-dihydrobenzimidazol-2-ylidene)carbamate', 'Albendazole (USAN:USP:INN:BAN:JAN)', 'Albenza (TN)', 'Albendazole (JAN/USP/INN)', 'methyl [6-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate', 'Zenteltrade mark', '[5-(Propylthio)benzimidazol-2-yl]carbamic Acid Methyl Ester', 'Albenzatrade mark', 'Andazoltrade mark', 'Eskazoletrade mark', 'Albendazole,(S)', '((Propylthio)-5 1H-benzimidazolyl-2) carbamate de methyle [French]', 'Prestwick_675', 'Albendazole200 mg', 'Albendazole (Albenza)', 'Spectrum_001532', 'CPD000036735', 'Albendazole 100 microg/mL in Acetonitrile', 'ALBENDAZOLE [MI]', '(5-Propylsulfanyl-1H-benzoimidazol-2-yl)-carbamic acid methyl ester', 'Prestwick0_000247', 'Prestwick1_000247', 'Prestwick2_000247', 'Prestwick3_000247', 'Spectrum4_000201', 'Spectrum5_001567', 'ALBENDAZOLE [INN]', 'ALBENDAZOLE [JAN]', 'ChemDivAM_000003', 'ChemDiv1_000190', 'ALBENDAZOLE [HSDB]', 'ALBENDAZOLE [USAN]', 'ALBENDAZOLE [VANDF]', 'Oprea1_429292', 'Oprea1_585016', 'Oprea1_640007', 'SCHEMBL44682', 'ALBENDAZOLE [WHO-DD]', 'ALBENDAZOLE [WHO-IP]', 'BSPBio_000034', 'BSPBio_002548', 'KBioGR_000801', 'KBioSS_002012', 'MLS000069722', 'ALBENDAZOLUM [WHO-IP]', 'BIDD:GT0615', 'DivK1c_000704', 'SPECTRUM1503903', 'methoxy-N-(5-propylthiobenzimidazol-2-yl)carboxamide', 'SPBio_002253', 'BPBio1_000038', 'ALBENDAZOLE [GREEN BOOK]', 'HMS502D06', 'HMS587I14', 'HXHWSAZORRCQMX-UHFFFAOYSA-', 'KBio1_000704', 'KBio2_002012', 'KBio2_004580', 'KBio2_007148', 'ALBENDAZOLE [ORANGE BOOK]', 'P02CA03', 'NINDS_000704', 'HMS1568B16', 'HMS1922K04', 'HMS2090G19', 'HMS2093K13', 'HMS2095B16', 'HMS2231O03', 'HMS3259B05', 'HMS3369C03', 'HMS3651C15', 'HMS3712B16', 'Pharmakon1600-01503903', '[5-(Propythio)-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'BCP12108', 'HY-B0223', 'Tox21_110659', 'Tox21_302300', 'AC-015', 'BDBM50241293', 'CCG-39620', 'MFCD01220143', 'N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'NSC758644', 's1640', 'AKOS000540882', 'AKOS005431684', 'AKOS005699352', 'Tox21_110659_1', 'CCG-220247', 'DB00518', 'KS-5159', 'NC00615', 'NSC-758644', 'IDI1_000704', 'NCGC00016876-02', 'NCGC00016876-03', 'NCGC00016876-04', 'NCGC00016876-05', 'NCGC00016876-06', 'NCGC00016876-07', 'NCGC00016876-08', 'NCGC00016876-09', 'NCGC00016876-10', 'NCGC00016876-12', 'NCGC00022896-03', 'NCGC00022896-04', 'NCGC00022896-05', 'NCGC00022896-06', 'NCGC00022896-07', 'NCGC00022896-08', 'NCGC00255250-01', 'Albendazole 50 microg/mL in Acetonitrile', 'Albendazole, analytical standard, >=98%', 'SMR000036735', 'SY052519', 'SBI-0051849.P002', 'AB00052377', 'NS00009208', 'SW196830-3', '5-(propylthio)-2-carbomethoxyaminobenzimazole', 'EN300-49850', 'methyl 5-propylthio-2-benzimidazole carbamate', 'VU0239747-6', 'BIM-0051849.0001', 'C01779', 'D00134', 'H10782', 'AB00052377-13', 'AB00052377-14', 'AB00052377_15', 'AB00052377_16', 'A830429', 'Albendazole, Antibiotic for Culture Media Use Only', 'Q411629', 'SR-01000000171', 'SR-05000001875', 'Q-200603', 'Q-200604', 'SR-01000000171-2', 'SR-05000001875-1', 'BRD-K79131256-001-04-7', 'BRD-K79131256-001-08-8', 'METHYL 5-(PROPYLTHIO)BENZIMIDAZOL-2-YLCARBAMATE', 'methyl 6-(propylthio)-1H-benzo[d]imidazol-2-ylcarbamate', 'Z594284186', '2-[(Methoxycarbonyl)amino]-5-propylthio-1H-benzimidazole', 'Albendazole, European Pharmacopoeia (EP) Reference Standard', 'methyl (5-(propylthio)-1H-benzo[d]imidazol-2-yl)carbamate', 'Methyl 5-(propylsulfanyl)-1H-benzimidazol-2-ylcarbamate #', 'methyl N-(5-propylsulfanyl-1H-benzimidazol-2-yl)carbamate', 'Albendazole, United States Pharmacopeia (USP) Reference Standard', 'METHYL N-(5-(PROPYLTHIO)-1H-BENZIMIDAZOL-2-YL)CARBAMATE', 'Albendazole, Pharmaceutical Secondary Standard; Certified Reference Material', 'Carbamic acid, N-[5-(propylthio)-1H-benzimidazol-2-yl]-,?methyl ester', 'InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)', 'BBL005883', 'STK387550', 'STL046130', 'methyl [(2Z)-5-(propylsulfanyl)-1,3-dihydro-2H-benzimidazol-2-ylidene]carbamate', 'DB-052669', 'FT-0621945', 'methyl 5-(propylthio)-1H-benzimidazol-2-ylcarbamate', 'albendazole', 'Albendazole', '54965-21-8']	265.088498	2.32626	positive	mcebio	pluskal_mce_1D3_D10_id
MOLPUWBMSBJXER-YDGSQGCISA-N	MOLPUWBMSBJXER	CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231	CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@]213	Bilobalide	"['Bilobalide', '33570-04-6', 'Bilobalid', '(-)-Bilobalide', 'Bilobalide A', 'UNII-M81D2O8H7U', 'CHEBI:3103', 'M81D2O8H7U', 'DTXSID10873207', ""4H,5aH,9H-Furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (5aR-(3aS*,5aalpha,8beta,8aS*,9alpha,10aalpha))-"", ""(3aS,8R,8aS,9R,10aS)-9-tert-butyl-8,9-dihydroxydihydro-9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione"", ""4H,5aH,9H-furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (3aS,5aR,8R,8aS,9R,10aS)-"", ""4H,5aH,9H-Furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (3aS,5aR,8R,8aS,9R,10aS)-"", 'tert-butyl(dihydroxy)[?]trione', 'Bilobalide?', ""(3aS,8R,8aS,9R,10aS)-9-tert-butyl-8,9-dihydroxydihydro-9H-furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3H,8H)-trione"", '(-)-Bilobalide from Ginkgo biloba leaves', 'BILOBALIDE [MI]', 'BILOBALIDE [WHO-DD]', 'MLS000563448', 'SCHEMBL285824', 'GTPL2366', 'CHEMBL1318117', 'DTXCID00820705', 'MOLPUWBMSBJXER-YDGSQGCISA-N', 'HMS2205O12', 'BCP28255', 'EX-A6793', 'HY-N0076', 'MFCD00132880', 'MFCD00238547', 'AKOS024282583', 'CCG-208160', 'CS-1517', 'NCGC00142501-01', 'NCGC00142501-02', 'AS-17551', 'BILOBALIDE (CONSTITUENT OF GINKGO)', 'SMR000232342', 'BILOBALIDE (CONSTITUENT OF GINKGO) [DSC]', 'Q418459', 'SR-01000712074', 'Q-100409', 'SR-01000712074-4', '(-)-Bilobalide from Ginkgo biloba leaves, >=93% (HPLC)', '(1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^{1,11}.0^{4,8}]tetradecane-2,6,13-trione', '(1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione', ""4H,5aH,9H-Furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-,(3aS,5aR,8R,8aS,9R,10aS)-"", 'Bilobalide', 'Bilobalide', '33570-04-6']"	326.100168	-0.7438	negative	mcebio	pluskal_mce_1D3_D10_id
KKVYOWPPMNSLCP-UHFFFAOYSA-N	KKVYOWPPMNSLCP	S=C(SSC(=S)N1CCOCC1)N1CCOCC1	S=C(SSC(=S)N1CCOCC1)N1CCOCC1	729-46-4	"['729-46-4', 'Dimorpholinethiuram disulfide', 'Bis(morpholinothiocarbonyl) disulfide', '4-Morpholinethiocarbonyl disulfide', 'JX 06', ""Morpholine, 4,4'-(dithiodicarbonothioyl)bis-"", 'DISULFIDE, BIS(MORPHOLINOTHIOCARBONYL)', 'Bis(4-morpholinothiocarbonyl) disulfide', ""4,4'-(Dithiodicarbonothioyl)dimorpholine"", 'JX06', 'Disulfide, bis(4-morpholinylthioxomethyl)', 'JX-06', ""Morpholine,4,4'-(dithiodicarbonothioyl)bis-"", 'Thiuram disulfide, bis(oxydi-2,1-ethanediyl)-', 'morpholine-4-carbothioylsulfanyl morpholine-4-carbodithioate', 'NSC 402538', 'NSC-402538', 'Dimorpholinethiuram disulphide', 'MLS003171519', 'CHEMBL121556', '72G763P0UO', ""Methanethione, 1,1'-dithiobis(1-(4-morpholinyl)-"", 'NSC402538', 'Bis(morpholinothiocarbonyl)disulfide', 'EINECS 211-980-6', 'BRN 0276307', ""4,4'-(Dithiodicarbonothioyl)bismorpholine"", 'UNII-72G763P0UO', 'AI3-01690', '4-27-00-00313 (Beilstein Handbook Reference)', 'DTXSID4052471', 'SCHEMBL11172136', 'Thiuram disulfide,1-ethanediyl)-', 'BDBM50414944', 'Di(4-morpholinyl)dithioperoxyanhydride', 'AKOS016036660', 'BS-52706', 'HY-19564', ""Morpholine,4'-(dithiodicarbonothioyl)bis-"", 'SMR001875403', 'CS-0015656', 'NS00037445', 'Morpholine-4-carbothioic dithioperoxyanhydride', 'E75048', 'Q27266070', 'Dithiobis(morpholinomethanethione)', '729-46-4', 'JX06', '729-46-4']"	324.009462	1.602	missing	mcebio	pluskal_mce_1D3_D10_id
NZUPCNDJBJXXRF-UHFFFAOYSA-O	NZUPCNDJBJXXRF	CC(C[N+](C)(C)C)OC(N)=O	CC(C[N+](C)(C)C)OC(N)=O	bethanechol	['bethanechol', '674-38-4', 'Amidopropyldimethylbetaine', 'Carbamyl-beta-methylcholine', 'Carbamoyl-beta-methylcholine', '(2-Hydroxypropyl)trimethylammonium carbamate', '2-carbamoyloxypropyl-trimethylazanium', '2-carbamoyloxypropyl(trimethyl)azanium', 'BRN 1773706', 'CHEBI:3084', 'UNII-004F72P8F4', '2-((Aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium', 'Ammonium, (2-hydroxypropyl)trimethyl-, carbamate (ester)', '2-carbamoyloxypropyl-trimethyl-azanium', '004F72P8F4', '2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium', '1-Propanaminium, 2-((aminocarbonyl)oxy)-N,N,N-trimethyl-', 'Bethanecol', '1-Propanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, (S)-', 'NCGC00163217-01', '2-carbamoyloxypropyl(trimethyl)azanium;chloride', 'Carbamyl--methylcholine', 'Spectrum_000084', 'Prestwick0_001073', 'Prestwick1_001073', 'Prestwick2_001073', 'Prestwick3_001073', 'Spectrum2_000132', 'Spectrum3_000311', 'Spectrum4_000255', 'Spectrum5_000892', 'BETHANECHOL [VANDF]', 'CHEMBL1482', 'Lopac0_000304', 'SCHEMBL37096', 'BETHANECHOL [WHO-DD]', 'BSPBio_001086', 'BSPBio_001902', 'GTPL297', 'KBioGR_000690', 'KBioSS_000504', 'cid_11548', 'DivK1c_000179', 'SPBio_000204', 'SPBio_002993', 'BPBio1_001196', 'DTXSID5048398', 'BDBM39342', 'KBio1_000179', 'KBio2_000504', 'KBio2_003072', 'KBio2_005640', 'KBio3_001402', 'NINDS_000179', 'HMS2089I08', 'HY-B0406', 'AKOS025310166', 'CCG-204399', 'CS-4994', 'DB01019', 'IDI1_000179', 'NCGC00015245-03', 'NCGC00015245-04', 'NCGC00015245-06', 'NCGC00015245-07', 'NCGC00015245-08', 'NCGC00015245-18', 'NCGC00089770-02', 'SY112089', 'SBI-0050292.P004', 'AB00053794', 'NS00007014', '2-carbamoyloxypropyl(trimethyl)ammonium;chloride', 'C06850', 'AB00053794-14', 'AB00053794-15', 'AB00053794_16', 'AB00053794_17', '2-aminocarbonyloxypropyl(trimethyl)azanium;chloride', 'Q419059', 'beta-Methyl carbachol chloride', 'MFCD00055224', '(non-labelled)Bethanechol-d6', '590-63-6', 'Bethanechol (chloride)', 'Bethanechol chloride', 'Urecholine', 'Duvoid', 'Myocholine', 'Besacholine', 'Myotonachol', 'Mechotane', 'Mechothane', 'Mecothane', 'Mictone', 'Mictrol', 'Carbamyl-beta-methylcholine chloride', 'Uro-Carb', 'Urecholine chloride', 'Carbamylmethylcholine chloride', 'Bethaine choline chloride', 'Trimethyl(2-carbamoyloxypropyl)ammonium chloride', '2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride', '(2-Hydroxypropyl)trimethylammonium chloride carbamate', '2-Carbamoyloxypropyltrimethylammonium chloride', '2-(Carbamoyloxy)-N,N,N-trimethyl-1-propanaminium Chloride', 'NSC-30783', '2-((Aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride', '1-Propanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride', 'H4QBZ2LO84', 'MLS000028675', 'CHEBI:3085', 'DTXSID2022676', 'Myotonine', 'Muscaran', 'SMR000058680', '1-Propanaminium, 2-((aminocarbonyl)oxy)-N,N,N-trimethyl-, chloride', '(2-Carbamoyloxypropyl)trimethylammonium chloride', 'DTXCID902676', 'Myotonine chloride', 'beta-Methylcholine chloride urethan', 'SR-01000000282', 'EINECS 209-686-8', 'NSC 30783', 'UNII-H4QBZ2LO84', 'Carbaminoyl, beta-methylcholine chloride', '1-Propanaminium, 2-((aminocarbonyl)oxy)-N,N,N-trimethyl-, chloride (1:1)', '1-Propanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride (1:1)', 'carbamyl-|A-methylcholine chloride', 'Urecholine (TN)', 'Bethanechol chloride [USP:BAN:JAN]', 'regid855684', 'Opera_ID_1125', 'CAS-590-63-6', 'CHEMBL1768', 'SCHEMBL37393', 'Ammonium, chloride, carbamate', 'MLS001148071', 'MLS006011984', 'SPECTRUM1500146', 'Carbamyl--methylcholine chloride', '.beta.-Methyl carbachol chloride', 'HMS500I21', 'HY-B0406A', '(+-)-(2-Hydroxypropyl)trimethylammonium chloride carbamate', 'BETHANECHOL CHLORIDE [MI]', 'Carbamyl-ss-methylcholine chloride', 'Bethanechol chloride (JP17/USP)', 'BETHANECHOL CHLORIDE [JAN]', 'HMS1571G08', 'HMS1920G19', 'HMS2091M19', 'HMS2098G08', 'HMS2232D09', 'HMS3259L15', 'HMS3260N10', 'HMS3374D01', 'HMS3656G21', 'HMS3715G08', 'HMS3884H19', 'Pharmakon1600-01500146', 'NSC30783', 'BETHANECHOL CHLORIDE [VANDF]', 'Tox21_112028', 'Tox21_500304', 'AMMONIUM, (2-HYDROXYPROPYL)TRIMETHYL-, CHLORIDE, CARBAMATE', 'BETHANECHOL CHLORIDE [MART.]', 'CCG-38936', 'NSC755913', 's2455', '.beta.-Methylcholine chloride urethan', 'BETHANECHOL CHLORIDE [USP-RS]', 'BETHANECHOL CHLORIDE [WHO-DD]', '1-Propanaminium, 2-((aminocarbonyl)oxy)-N,N,N-trimethyl-, chloride, (+-)-', 'AKOS006230324', 'Carbamyl- beta -methylcholine chloride', 'Tox21_112028_1', 'Carbamyl-beta-methylcholine chloride.cd', 'LP00304', 'NC00660', 'NSC-755913', 'NCGC00015245-10', 'NCGC00093753-01', 'NCGC00093753-02', 'NCGC00093753-03', 'NCGC00093753-04', 'NCGC00093753-05', 'NCGC00260989-01', '( inverted exclamation markA)-Bethanechol', 'AS-13371', 'BETHANECHOL CHLORIDE [ORANGE BOOK]', 'Carbaminoyl, .beta.-methylcholine chloride', 'WLN: ZVOY1&1K1&1&1 &Q &G', 'BETHANECHOL CHLORIDE [USP MONOGRAPH]', 'carbamyl-B-methylcholinechloride*crystalline', 'B4828', 'EU-0100304', 'FT-0622944', 'FT-0663092', 'FT-0663093', 'SW197254-3', 'EN300-51035', 'C 5259', 'C08202', 'D01000', 'F20466', 'A832139', '1-(trimethylazaniumyl)propan-2-yl carbamate chloride', 'SR-01000000282-2', 'SR-01000000282-4', 'SR-01000000282-7', 'Q27105939', '(+/-)-(2-HYDROXYPROPYL)TRIMETHYLAMMONIUM CHLORIDE CARBAMATE', '2-[(aminocarbonyl)oxy]-N,N,N-trimethylpropan-1-aminium chloride', '1-PROPANAMINIUM, 2-((AMINOCARBONYL)OXY)-N,N,N-TRIMETHYL-, CHLORIDE, (+/-)-', '2-carbamoyloxypropyl(trimethyl)ammonium chloride;2-(Carbamoyloxy)-N,N,N-trimethyl-1-propanaminium Chloride', 'Carbamyl-β-methylcholine chloride', 'bethanechol', 'Bethanechol (chloride)', '590-63-6']	161.128454	0.1764	positive	mcebio	pluskal_mce_1D3_D10_id
IDCOTQWQVPRTNK-UHFFFAOYSA-N	IDCOTQWQVPRTNK	COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C(C)C)c3n2)cc1	COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C(C)C)c3n2)cc1	myoseverin	"['myoseverin', '267402-71-1', '9-Isopropyl-N2,N6-bis(4-methoxybenzyl)-9H-purine-2,6-diamine', '2-N,6-N-bis[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine', '9-Isopropyl-N2,N6-bis-(4-methoxybenzyl)-9H-purine-2,6-diamine', '9-Isopropyl-2,6-bis(4-methoxybenzylamino)purine', 'CHEMBL141689', 'SCHEMBL13325947', 'HMS2043N15', 'BDBM50473494', 'HSCI1_000041', 'MFCD02683596', 'AKOS027326433', 'CS-W009672', 'HY-W008956', 'SMP2_000092', 'NCGC00165829-01', 'AS-56244', 'M2373', 'A12366', 'J-016534', '9-Isopropyl-N*2*,N*6*-bis-(4-methoxy-benzyl)-9H-purine-2,6-diamine', '9-ISOPROPYL-N2,N6-BIS[(4-METHOXYPHENYL)METHYL]PURINE-2,6-DIAMINE', ""9H-Purine-2,6-diamine, N,N'-bis((4-methoxyphenyl)methyl)-9-(1-methylethyl)-"", 'myoseverin', 'Myoseverin', '267402-71-1']"	432.227374	2.42472	missing	mcebio	pluskal_mce_1D3_D11_id
FBFJAXUYHGSVFN-IYUYFXHASA-N	FBFJAXUYHGSVFN	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C	Chonglou Saponin VII	['Chonglou Saponin VII', '68124-04-9', 'Paris saponin VII', 'Pennogenin tetraglycoside', 'Paris VII', 'DTXSID101318576', 'HY-N3584', 's9156', 'AKOS032946455', 'CCG-270613', 'BS-14117', 'CS-0023885', 'NS00094586', 'beta-D-Glucopyranoside, (3beta,25R)-17-hydroxyspirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranosyl-(1-4))-', 'Dioscinin', 'Paris saponin-VII', 'Chonglou Saponin VII', 'Paris saponin VII', '68124-04-9']	1030.53486	-0.7915999999999899	negative	mcebio	pluskal_mce_1D3_D11_id
JEMXUSHXYOXNFL-UHFFFAOYSA-N	JEMXUSHXYOXNFL	CCOC(=O)COc1c2ncccc2c(Cl)cc1	CCOC(=O)COc1c2ncccc2c(Cl)cc1	88349-90-0	['88349-90-0', 'ethyl [(5-chloroquinolin-8-yl)oxy]acetate', 'ethyl 2-[(5-chloroquinolin-8-yl)oxy]acetate', 'Ethyl 2-((5-chloroquinolin-8-yl)oxy)acetate', 'A2793', 'ethyl 2-(5-chloroquinolin-8-yl)oxyacetate', 'Acetic acid, [(5-chloro-8-quinolinyl)oxy]-, ethyl ester', 'SCHEMBL342559', 'DTXSID40620302', 'MFCD04275530', 'AKOS003310053', 'SB71690', 'LS-08031', 'Ethyl 2-(5-chloroquinolin-8-yloxy)acetate', 'HY-137563', 'CS-0140439', 'Ethyl2-((5-chloroquinolin-8-yl)oxy)acetate', 'EN300-54320', 'A2793?', 'E78249', 'Z57601550', 'ALBB-024505', '88349-90-0', 'A2793', '88349-90-0']	265.050571	1.93927	positive	mcebio	pluskal_mce_1D3_D11_id
VGGGPCQERPFHOB-RDBSUJKOSA-N	VGGGPCQERPFHOB	CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	Bestatin	['Bestatin', 'Ubenimex', '58970-76-6', '(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid', 'NK-421', '(-)-bestatin', 'Ubenimex (Bestatin)', 'N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine', 'MFCD00083262', 'N-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucine', '(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid', 'CHEMBL29292', 'Bestatin;Ubenimex', '58970-76-6 (free base)', 'I0J33N5627', 'NSC-265489', '((2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-', '2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID', 'Ubenimexum [Latin]', '([2S,3R]-3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'Ubenimexum', 'Ubenimex [INN:JAN]', 'SMR000059165', '(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid', 'EINECS 261-529-2', 'NK 421', 'NSC 265489', 'BRN 4704312', 'Ubestatin', 'Ubenimex, solid', 'L-LEUCINE, N-((2S,3R)-3-AMINO-2-HYDROXY-1-OXO-4-PHENYLBUTYL)-', 'UNII-I0J33N5627', '1txr', 'Ubenimex- Bio-X', 'Ubenimex(Bestatin)', 'Ubenimex, Bestatin', 'Ubenimex,(S)', '3-(R)-Amino-2-(S)-hydroxy-4-phenylbutanoyl-(S)-leucine', 'UBENIMEX [INN]', 'UBENIMEX [JAN]', 'UBENIMEX [MI]', 'UBENIMEX [MART.]', 'UBENIMEX [WHO-DD]', 'SCHEMBL7944', '(3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'Lopac0_000214', 'BSPBio_001553', 'KBioGR_000273', 'KBioSS_000273', 'MLS000028649', 'MLS001424177', 'MLS006010137', 'BCBcMAP01_000178', 'BDBM23971', 'KBio2_000273', 'KBio2_002841', 'KBio2_005409', 'KBio3_000545', 'KBio3_000546', 'Bio2_000273', 'Bio2_000753', 'HMS1361N15', 'HMS1791N15', 'HMS1989N15', 'HMS2052A03', 'HMS2232H13', 'HMS3268O06', 'HMS3402N15', 'HMS3412N16', 'HMS3676N16', 'HMS3715B20', '(-)-N-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl)-L-leucine', '(S-(R*,S*))-N-(3-Amino-2-hydroxy-4-phenylbutyroyl)-L-leucine', 'EX-A1292', 'HY-B0134', 'BDBM50367209', 'NSC779839', 's1591', 'AKOS016339610', 'L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, (S-(R*,S*))-', 'CCG-101071', 'CS-1910', 'DB03424', 'KS-5207', 'NC00321', 'NSC-779839', 'SDCCGSBI-0050202.P003', 'IDI1_034023', 'SMP1_000030', 'NCGC00025323-01', 'NCGC00025323-02', 'NCGC00025323-03', 'NCGC00025323-04', 'NCGC00025323-05', 'NCGC00025323-06', 'NCGC00025323-08', 'NCGC00025323-14', 'BU164499', 'BCP0726000308', 'NS00011810', 'U0111', 'AB00698345_05', 'EN300-7388593', 'A832093', 'SR-01000075724-3', 'W-105351', '[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoyl]-Leu', 'BRD-K59574735-001-02-7', 'BRD-K59574735-001-05-0', 'Q10909912', 'Z2242062173', 'N-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine', 'N-((2S,3R)-3-AMINO-2-HYDROXY-4-PHENYLBUTANOYL)-LEUCINE', 'N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine, 97%', '(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid', '(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoicacid', 'Bestatin', 'Bestatin', '58970-76-6']	308.173607	0.4780900000000005	both	mcebio	pluskal_mce_1D3_D11_id
MTLUFWWVOINWEL-UHFFFAOYSA-N	MTLUFWWVOINWEL	Fc1c(Nc2ncnc3cc4c(cc23)OCCO4)cccc1Br	Fc1c(Nc2ncnc3cc4c(cc23)OCCO4)cccc1Br	2305154-31-6	['2305154-31-6', 'JCN037', 'N-(3-Bromo-2-fluorophenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine', 'SCHEMBL20865211', 'CHEMBL4743220', 'EX-A5347', 'BDBM50561511', 'MFCD32693925', 'AKOS040759395', 'MS-26093', 'HY-136430', 'CS-0129398', 'D81605', 'N-(3-bromo-2-fluorophenyl)-7H,8H-[1,4]dioxino[2,3-g]quinazolin-4-amine', 'JGK037', '2305154-31-6', 'JCN037', '2305154-31-6']	375.001867	1.93174	positive	mcebio	pluskal_mce_1D3_D11_id
XJGFWWJLMVZSIG-UHFFFAOYSA-N	XJGFWWJLMVZSIG	Nc1c2ccccc2nc2ccccc12	Nc1c2ccccc2nc2ccccc12	9-AMINOACRIDINE	['9-AMINOACRIDINE', '90-45-9', 'Acridin-9-amine', 'Aminacrine', 'Aminoacridine', '9-Acridinamine', 'Aminacrin', 'Izoacridina', 'Monacrin', '10-Amino-5-azaanthracene', '9-Acridinylamine', 'Aminoacridina', 'Aminoacridinum', '9-Aminoakridin', 'Acridine, 9-amino-', '9AA', 'NSC 13000', 'Acridin-9-ylamine', 'MFCD00037839', 'NSC-13000', '78OY3Z0P7Z', '9-AA', 'NSC 7571', 'CHEBI:74789', 'Aminopt', 'Mykocert', '9-Aminoacridin', '9-amino acridine', 'WLN: T C666 BNJ IZ', '9-Aminoakridin [Czech]', 'MLS000780068', 'Aminoacridine [INN:BAN]', 'NSC7571', '8AD', 'CCRIS 748', '65944-23-2', 'SMR000420251', 'EINECS 201-995-6', 'BRN 0141171', 'iminoacridan', 'UNII-78OY3Z0P7Z', 'Aminoacrid', 'AI3-51012', '110166-26-2', '9-Amino-acridin', '4bds', '9-Amino-acridine', 'acridin-9-yl-amine', 'Quench (Salt/Mix)', 'Mycosert (Salt/Mix)', 'Spectrum_001108', 'AMINACRINE [MI]', 'SpecPlus_000861', '9-Aminoacridine, 97%', 'Spectrum2_001112', 'Spectrum3_000617', 'Spectrum4_000580', 'Spectrum5_001498', '9-Aminoacridine free base', 'AMINACRINE [VANDF]', 'AMINOACRIDINE [INN]', 'Acramine Yellow (Salt/Mix)', 'SCHEMBL14999', 'BSPBio_002154', 'KBioGR_001020', 'KBioSS_001588', 'BIDD:GT0816', 'CHEMBL43184', 'DivK1c_006957', 'SPECTRUM1500810', 'SPBio_001244', 'AMINOACRIDINE [WHO-DD]', 'DTXSID2024456', 'BDBM72700', 'cid_2723598', 'KBio1_001901', 'KBio2_001588', 'KBio2_004156', 'KBio2_006724', 'KBio3_001654', 'XJGFWWJLMVZSIG-UHFFFAOYSA-', 'HMS1921I16', 'HMS2092K22', 'HMS3715H04', 'Pharmakon1600-01500810', '9-acridinamine;hydrate;hydrochloride', 'BCP25849', 'HY-B1422', 'NSC13000', 'NSC28747', 'AC2194', 'CCG-39037', 'NSC-28747', 'NSC757794', 's4303', 'STK387428', 'AKOS000120447', 'acridin-9-ylamine;hydrate;hydrochloride', 'CS-4915', 'DB11561', 'NSC-757794', 'NCGC00094857-01', 'NCGC00094857-02', 'NCGC00094857-03', '7AD', '9-Aminoacridine (purified by sublimation)', 'AS-17405', 'SY039786', 'SBI-0051612.P002', 'DB-026983', 'DB-220082', 'NS00005526', 'SW219793-1', 'EN300-17076', 'PENTAFLUOROPROPIONALDEHYDEMETHYLHEMIACETAL', 'AB00052180_09', 'AB00052180_10', 'CS-003/03975023', 'Q513937', 'SR-01000760844', 'CU-01000012501-2', 'SR-01000760844-2', 'BRD-K00535541-001-02-2', 'BRD-K00535541-311-04-1', '9-Aminoacridine, matrix substance for MALDI-MS, >=99.5% (HPLC)', 'InChI=1/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)', '9(10H)-Acridinimine', 'ALBB-020726', 'FT-0621612', '9-AMINOACRIDINE', '9-Aminoacridine', '90-45-9']	194.084398	1.73275	positive	mcebio	pluskal_mce_1D3_D11_id
JTSDBFGMPLKDCD-XVFHVFLVSA-N	JTSDBFGMPLKDCD	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	Tilmicosin	['Tilmicosin', 'Micotil', '108050-54-0', 'Tilmicosinum', 'Tilmicosina', 'Tilmicosine', 'EL-870', 'EL870', 'HSDB 7446', 'Tilmicosine [INN-French]', 'Tilmicosinum [INN-Latin]', 'LY-177370', 'Tilmicosina [INN-Spanish]', 'Ly177370', 'UNII-XL4103X2E3', 'DTXSID5046011', 'XL4103X2E3', 'NSC-759584', 'DTXCID3026011', 'Tilmicosin [USAN:USP:INN:BAN]', 'Tilmicosin, 85%', 'NSC 759584', 'Antibiotic EL 870', 'Tilmicosin 100 microg/mL in Acetonitrile', 'Tilmicosine (INN-French)', 'Tilmicosinum (INN-Latin)', 'Tilmicosina (INN-Spanish)', 'TILMICOSIN (MART.)', 'TILMICOSIN [MART.]', 'TILMICOSIN (USP-RS)', 'TILMICOSIN [USP-RS]', 'Tylosin, 4A-O-de(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(3,5-dimethyl-1-piperidinyl)-', '20-deoxy-20-(3,5-dimethylpiperidin-1-yl)-desmycosin', 'Pulmotil', 'TILMICOSIN (USP MONOGRAPH)', 'TILMICOSIN [USP MONOGRAPH]', 'Tilmicosin (USAN:USP:INN:BAN)', 'EL 870', 'Tylosin, 4A-O-de(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-((3R,5S)-3,5-dimethyl-1-piperidinyl)-', 'NCGC00096003-01', 'Tilmovet 90', 'LY-177370;EL-870', 'Micotil (TN)', 'TILMICOSIN [MI]', 'Tilmicosin (USP/INN)', 'LY 177370', 'TILMICOSIN [INN]', 'TILMICOSIN [HSDB]', 'TILMICOSIN [USAN]', 'TILMICOSIN [WHO-DD]', '4(sup A)-O-de(2,6-Dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(cis-3,5-dimethylpiperidino)tylosin', 'SCHEMBL149192', '20-deoxo-20-(3,5-dimethylpiperidin-1-yl)desmycosin', 'TILMICOSIN [GREEN BOOK]', 'CHEMBL1908333', 'CHEBI:195409', 'JTSDBFGMPLKDCD-XVFHVFLVSA-N', 'HY-B0905', 'Tox21_111546', 's4122', 'AKOS030526067', 'CCG-270545', 'DB11471', 'NCGC00348375-01', 'NCGC00348375-02', 'Tylosin, 4(sup A)-O-de(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(3,5-dimethyl-1-piperidinyl)-, 20(cis)-', 'CAS-108050-54-0', 'NS00009319', 'D02492', 'AB01566912_01', 'Q722387', 'Tilmicosine, Antibiotic for Culture Media Use Only', 'Q-100992', '20-Deoxo-20-(3,5-dimethyl-1-piperidinyl)desmycosin', 'Z2583154269', '[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside', '4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(CIS-3,5-DIMETHYLPIPERIDINO)TYLOSIN', '4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-alpha-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(CIS-3,5-DIMETHYLPIPERIDINO)TYLOSIN', '4(superscript A)-O-De(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-20-deoxo-20-(3,5-dimethyl-1-piperidinyl)tylosin', 'TYLOSIN, 4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(3,5-DIMETHYL-1-PIPERIDINYL)-, (20(CIS))-', 'TYLOSIN, 4 SUP(A)-O-DE(2,6-DIDEOXY-3-C-METHYL-alpha-L-RIBO-HEXOPYRANOSYL)-20-DEOXO-20-(3,5-DIMETHYL-1-PIPERIDINYL)-, (20(CIS))-', 'Micotil 300', '(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hy', 'droxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione', 'MFCD00864842', 'ACT06683', 'LY-177370; EL-870', 'Tilmicosin', 'Tilmicosin', '108050-54-0']	868.566041	3.341400000000009	missing	mcebio	pluskal_mce_1D3_D11_id
TZXKOCQBRNJULO-UHFFFAOYSA-N	TZXKOCQBRNJULO	Cc1c(O)c(=O)ccn1C	Cc1c(O)c(=O)ccn1C	deferiprone	['deferiprone', '30652-11-0', '3-Hydroxy-1,2-dimethyl-4(1H)-pyridone', 'Ferriprox', '3-hydroxy-1,2-dimethylpyridin-4(1H)-one', 'CP20', '1,2-dimethyl-3-hydroxy-4-pyridone', '1,2-Dimethyl-3-hydroxypyrid-4-one', '4(1H)-Pyridinone, 3-hydroxy-1,2-dimethyl-', 'APO-66', 'Deferipron', '3-hydroxy-1,2-dimethylpyridin-4-one', 'APO-066', 'DN-180-01-AF', '1,2-Dimethyl-3-hydroxypyridine-4-one', 'CP20 (Chelating agent)', 'Deferiprona', 'PL-1', 'CHEBI:68554', 'CP-20', 'DN-18001AF', 'UNII-2BTY8KH53L', '1,2-Dimethyl-3-hydroxy-4(1H)-pyridinone', 'L1', '2BTY8KH53L', 'MFCD00134497', 'Deferiprone (INN)', 'NSC-758880', 'BRN 1447108', 'CCRIS 8318', 'DTXSID6040666', '4(1H)-Pyridinone, 1,2-dimethyl-3-hydroxy-', 'PL1', '1,2-dimethyl-3-hydroxy-4-pyridinone', '3-Hydroxy-1,2-dimethyl-4-pyridinone', 'MLS000069481', 'HK-1', '4(1H)-Pyridone, 3-hydroxy-1,2-dimethyl-', 'DTXCID4020666', 'HSDB 8335', 'NSC 758880', 'L-1', 'SMR000059136', 'DEFERIPRONE [INN]', 'DEFERIPRONE (MART.)', 'DEFERIPRONE [MART.]', 'DEFERIPRONE (EP MONOGRAPH)', 'DEFERIPRONE [EP MONOGRAPH]', 'Ferriprox (TN)', 'DMOHPO', 'HDMPP', 'Deferidone', 'Deferipronum', 'Deferum', 'Deferiprone [USAN:INN:BAN]', '1,2 Dimethyl 3 hydroxypyrid 4 one', '1,2-dimethyl-3-hydroxypyridin-4-one', '1,2 Dimethyl 3 hydroxy 4 pyridinone', '1,2 Dimethyl 3 hydroxypyridin 4 one', '3 Hydroxy 1,2 dimethyl 4 pyridinone', 'Opera_ID_366', '3-hydroxy-1,2-dimethyl-4(1H)-pyridinone', 'DEFERIPRONE [MI]', 'Deferiprone (USAN/INN)', 'DEFERIPRONE [USAN]', 'DEFERIPRONE [VANDF]', 'SCHEMBL94474', 'DEFERIPRONE [WHO-DD]', 'MLS000758227', 'MLS001424029', 'MLS006011689', 'CHEMBL70927', 'DEFERIPRONE [EMA EPAR]', 'CRMD-001', 'GTPL7456', 'TZXKOCQBRNJULO-UHFFFAOYSA-', 'DEFERIPRONE [ORANGE BOOK]', 'EX-A972', 'V03AC02', 'CP020', 'HMS2051C05', 'HMS2232E24', 'HMS3264P17', 'HMS3393C05', 'HMS3873L13', 'Pharmakon1600-01504512', 'BCP09606', 'HY-B0568', '3-hydroxy-1,2-dimethylpyrid-4-one', 'Tox21_112429', 'BDBM50525976', 'CGP-37391', 'NSC758880', 's4067', '1,2-dimetyl-3-hydroxy-4-pyridinone', 'AKOS015902286', 'CCG-100760', 'CS-5240', 'DB08826', 'DS-5493', 'NC00010', '3-hydroxy-1,2-dimethyl-4- pyridinone', '3-hydroxy-1,2-dimethyl-pyridin-4-one', 'NCGC00090548-01', 'NCGC00090548-02', 'NCGC00090548-04', 'NCGC00090548-05', 'AC-33026', 'BP-12415', 'SY052576', 'SBI-0207041.P001', 'CAS-30652-11-0', 'H0944', 'NS00005705', 'D07416', '3-Hydroxy-1,2-dimethyl-4(1H)-pyridone, 98%', 'AB00572605_11', 'AB00572605_12', 'EN300-1718313', '3-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one', 'A820470', 'Q749664', 'SR-01000721891', 'Deferiprone 1,2-DIMETHYL-3-HYDROXY-4-PYRIDONE', 'SR-01000721891-4', 'Z1255390865', 'InChI=1/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3', 'L-1[chelating agent]', 'BBL036482', 'STL559018', 'DB-047826', '1,2-Dimethyl-3-hydroxy-4-pyridone, 99+%', 'FT-0606424', 'deferiprone', 'Deferiprone', '30652-11-0']	139.063329	0.78209	positive	mcebio	pluskal_mce_1D3_D11_id
IJPVLCJPNDOZKZ-UHFFFAOYSA-N	IJPVLCJPNDOZKZ	O=C(CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1	O=C(CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1	AP39	['AP39', '1429173-57-8', '[10-oxo-10-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decyl]-triphenylphosphanium', '(10-Oxo-10-(4-(3-thioxo-3H-1,2-dithiol-5-yl)phenoxy)decyl)triphenylphosphonium', 'CHEMBL3582496', 'SCHEMBL14838853', 'AKOS040754882', '[10-oxo-10-[4-(3-thioxo-3H-1,2-dithiol-5-yl)phenoxy]decyl]triphenyl-phosphonium', '10-[4-(3-Thioxo-3H-1,2-dithiol-5-yl)phenoxy]-10-oxodecyltriphenylphosphonium', '1429061-80-2', 'AP39', 'AP39', '1429061-80-2']	641.176607	9.383959999999998	missing	mcebio	pluskal_mce_1D3_D11_id
KUFHJWJISCAHNP-JXFKEZNVSA-N	KUFHJWJISCAHNP	C=CC1=C(C)c2nc1cc1nc(cc3c(C)c4c([nH]3)c(c3[nH]c(c2)C(C)C3CCC(=O)O)C(=O)OC4=O)C(CC)=C1C	C=CC1=C(C)c2nc1cc1nc(cc3c(C)c4c([nH]3)c(c3[nH]c(c2)[C@@H](C)[C@@H]3CCC(=O)O)C(=O)OC4=O)C(CC)=C1C	Purpurin 18	['Purpurin 18', '25465-77-4', 'Purpurin-18', 'PP-18', '3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid', 'Purpurin18', 'pyrpurin-18', 'Puppurin 18', 'Purpurin-18; PP-18', 'SCHEMBL272202', 'CHEMBL499696', 'RNKGDBZSPISIRN-JXFKEZNVSA-N', 'BCP10887', 'AKOS040744352', 'AT38721', '(17S-trans)-18-(2-Carboxyethyl)-12-ethenyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,20-dicarboxylic acid cyclic 2,20-anhydride', 'HY-128972', 'CS-0102953', 'A936488', 'J-016002', '(17S,18S)-18-(2-Carboxyethyl)-12-vinyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-21H,23H-porphyrin-2,20-dicarboxylic acid 2,20-anhydride', '21H,23H-Porphine-2,20-dicarboxylic acid, 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-, cyclic 2,20-anhydride, (17S-trans)-', '3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1?,?.1(1)(1),(1)?.1(1)?,(1)?.0(2),?]heptacosa-1,6(27),7,9,11,13,15,17,19,21(24)-decaen-23-yl]propanoic acid', '31,32-Didehydro-132-oxo-131,132-oxy-131,132-secophytochlorin', 'Purpurin 18', 'Purpurin 18', '25465-77-4']	564.23727	5.9449100000000055	missing	mcebio	pluskal_mce_1D3_D11_id
PVTAIJDQJJZCJP-WXZWTWHISA-N	PVTAIJDQJJZCJP	COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1OC1OC(C(=O)O)C(O)C(O)C1O	COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	ZYZ-488	['ZYZ-488', '1470302-79-4', 'SCHEMBL21726660', '(2S,3S,4S,5R,6S)-6-[4-[4-(diaminomethylideneamino)butoxycarbonyl]-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid', 'AKOS040740625', 'MS-29056', 'HY-100472', 'CS-0019109', 'G16821', '(2S,3S,4S,5R,6S)-6-{4-[(4-carbamimidamidobutoxy)carbonyl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid', 'ZYZ-488', 'ZYZ-488', '1470302-79-4']	487.180209	-3.256739999999995	both	mcebio	pluskal_mce_1D3_D12_id
OTCCIMWXFLJLIA-BYPYZUCNSA-N	OTCCIMWXFLJLIA	CC(=O)NC(CC(=O)O)C(=O)O	CC(=O)N[C@@H](CC(=O)O)C(=O)O	N-Acetyl-L-aspartic acid	['N-Acetyl-L-aspartic acid', '997-55-7', 'Acetyl-L-aspartic acid', 'N-Acetylaspartate', 'Ac-Asp-OH', 'N-Acetylaspartic acid', '(S)-2-Acetamidosuccinic acid', 'Acetylaspartic acid', '(2S)-2-acetamidobutanedioic acid', 'L-Aspartic acid, N-acetyl-', 'L-N-Acetylaspartic acid', 'N-Acetyl-L-aspartate', 'Aspartic acid, N-acetyl-, L-', '(S)-2-(acetylamino)succinic acid', 'N-acetyl-s-aspartic acid', '(S)-2-(acetylamino)butanedioic acid', '(S)-2-Acetamidosuccinate', '445Y04YIWR', 'CHEMBL1162494', 'CHEBI:21547', 'MFCD00020500', 'C6H9NO5', 'Ac-Asp', '(2S)-2-acetamidobutanedioate', 'SMR000857360', 'Acetyl aspartic acid', 'EINECS 213-643-9', 'NSC 128610', 'BRN 1726198', 'UNII-445Y04YIWR', 'Acetylaspartate', 'CCRIS 9429', 'N-acetyl-l-asp', 'NSC-128610', 'Acetyl-l-aspartate', 'L-n-acetylaspartate', 'N-acetyl-s-aspartate', 'Spectrum_001592', 'SpecPlus_000890', 'Prestwick3_000415', 'Spectrum2_000792', 'Spectrum3_001661', 'Spectrum4_000604', 'Spectrum5_001394', 'bmse000423', 'SCHEMBL37946', 'BSPBio_000370', 'BSPBio_003441', 'KBioGR_001128', 'KBioSS_002072', '4-04-00-03015 (Beilstein Handbook Reference)', 'MLS001335915', 'MLS001335916', 'MLS002153800', 'DivK1c_006986', 'SPBio_000924', 'BPBio1_000408', 'KBio1_001930', 'KBio2_002072', 'KBio2_004640', 'KBio2_007208', 'KBio3_002661', '(S)-2-(acetylamino)butanedioate', 'DTXSID40897219', 'HMS2096C12', 'HMS2231F19', 'ACETYL ASPARTIC ACID [INCI]', 'BDBM50344958', 'CCG-40170', 'ACETYL ASPARTIC ACID [WHO-DD]', 'AKOS006240260', 'AKOS015922843', 'AM81586', 'N-ACETYL-L-ASPARTIC ACID [MI]', 'NCGC00016559-01', 'NCGC00016559-02', 'NCGC00016559-03', 'CAS-997-55-7', 'DS-15978', 'HY-113524', 'AB00513835', 'CS-0062451', 'N-Acetyl-L-aspartic acid, >=99.0% (T)', 'NS00015173', 'C01042', 'D70679', 'EN300-147553', 'A846077', 'J-300056', 'Q63398464', 'Z98657516', '6E36ED9D-45CE-4C88-BF72-5DB051A21773', 'n-alpha-acetyl-l-aspartic acid', 'N-Acetyl-L-aspartic acid', 'N-Acetyl-L-aspartic acid', '997-55-7']	175.048072	-0.9496	negative	mcebio	pluskal_mce_1D3_D12_id
RUVINXPYWBROJD-ONEGZZNKSA-N	RUVINXPYWBROJD	CC=Cc1ccc(OC)cc1	C/C=C/c1ccc(OC)cc1	ANETHOLE	['ANETHOLE', 'trans-Anethole', '4180-23-8', '104-46-1', '(E)-Anethole', 'p-Propenylanisole', '(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene', 'Anise camphor', 'Isoestragole', 'Monasirup', 'Anethol', '4-Propenylanisole', 'cis-Anethol', '(E)-p-Propenylanisole', 'trans-p-Propenylanisole', 'trans-Anethol', 'p-Anethole', 'Anethole, trans', 'Anisole, p-propenyl-', '1-Methoxy-4-(prop-1-en-1-yl)benzene', '1-methoxy-4-[(E)-prop-1-enyl]benzene', '(E)-Anethol', 'Aniskampfer', 'Anethole, trans-', 'trans-1-p-Anisylpropene', 'p-1-Propenylanisole', '(E)-1-(4-Methoxyphenyl)propene', '1-Methoxy-4-propenylbenzene', '1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene', '4-Methoxypropenylbenzene', 'trans-4-(1-Propenyl)anisole', 'FEMA No. 2086', 'Benzene, 1-methoxy-4-(1-propenyl)-', '(E)-1-Methoxy-4-(1-propenyl)benzene', 'trans-p-Methoxy-beta-methylstyrene', '1-Methoxy-4-(1-propenyl)benzene', '4-Methoxy-1-propenylbenzene', 'p-Propenylphenyl methyl ether', 'Propene, 1-(p-methoxyphenyl)-', 't-anethole', '1-Propene, 1-(4-methoxyphenyl)-', 'Anethole (natural)', 'Benzene, 1-methoxy-4-(1-propenyl)-, (E)-', 'trans-1-Methoxy-4-(1-propenyl)benzene', 'trans-p-Anethole', 'Benzene, 1-methoxy-4-(1E)-1-propenyl-', 'NSC 4018', 'MFCD00009284', 'Q3JEK5DO4K', 'NSC-209529', '1-Methoxy-4-(1E)-1-propen-1-ylbenzene', 'Benzene, 1-methoxy-4-(1-propen-1-yl)-', 'p-Methoxy-.beta.-methylstyrene', '50770-19-9', 'DTXSID9020087', 'Trans-Anethole ((E)-Anethole)', 'CHEBI:35616', 'NSC4018', 'Anethole (NF)', 'Anethole [NF]', '(E)-1-p-Methoxyphenylpropene', 'Methoxy-4-propenylbenzene', 'trans-1-(p-Methoxyphenyl)-1-propene', 'trans-1-(4-Methoxyphenyl)-1-propene', 'DTXCID0086', 'DTXCID2087', '1-Methoxy-4-((1E)-1-propenyl)benzene', 'E-anethole', 'trans-Anethole (natural)', '1-(4-Methoxyphenyl)-1(3)-propene', 'Acintene O', '(E)-1-methoxy-4-(prop-1-enyl)benzene', 'p-(1-Propenyl)anisole', 'CAS-104-46-1', '4-(1-propenyl)anisole', 'Propenylanisole, p-, (E)-', 'CAS-4180-23-8', 'Anethol (synthetic)', 'Anisole, p-propenyl-, trans-', 'Anisole, p-propenyl-, (E)-', 'CCRIS 2481', '1-(p-Methoxyphenyl)propene', '1-p-Methoxyphenylpropene, trans-', 'Caswell No. 051B', 'p-Propenylmethoxybenzene', 'FEMA Number 2086', 'SR-05000001866', '1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene', '4-06-00-03796 (Beilstein Handbook Reference)', 'EINECS 224-052-0', 'UNII-Q3JEK5DO4K', 'Methoxy-beta-methylstyrene, trans-p-', 'CHEBI:2716', 'DTXSID4020086', 'NSC 209529', 'p-Methoxy-beta-methylstyrene', 'BRN 0636190', 'trans-1-(p-Methoxyphenyl)propene', 'UNII-A79C64YD3Q', '1-Methoxy-4-(1-propenyl)benzene, (E)-', 'CCRIS 6211', '1-Methoxy-4-[1-propenyl]benzene #', 'Anisole, trans-', 'HSDB 1427', '|trans|-Anethole', 'NCGC00091493-01', 'Benzene, 1-methoxy-4-(propenyl)-', 'EINECS 203-205-5', 'EINECS 256-753-2', 'EPA Pesticide Chemical Code 015604', 'BRN 0774229', 'Benzene, 1-methoxy-4-(propen-1-yl)-', 'trans-Anethole, 99%', 'ANETHOLE [INCI]', 'ANETHOLE [FCC]', 'AI3-00380', 'ANETHOLE [II]', 'ANETHOLE [MI]', '4-trans-propenyl-anisole', 'ANETHOLE [VANDF]', 'Spectrum5_000727', 'ANETHOLE [USP-RS]', 'ANETHOLE [WHO-DD]', 'ANETHOLE, (E)-', 'EC 224-052-0', 'ghl.PD_Mitscher_leg0.12', 'SCHEMBL48599', 'BSPBio_002818', 'trans-p-Methoxypropenylbenzene', '2-06-00-00523 (Beilstein Handbook Reference)', 'SPECTRUM1503705', 'TRANS-ANETHOLE [FHFI]', 'WLN: 2U1R DO1', 'Anethol, natural, 99%, FG', 'A79C64YD3Q', 'CHEMBL452630', 'WLN: 2U1R DO1 -T', 'HMS1922I20', 'HMS2089P20', 'HMS2093I09', 'HMS3885E16', 'Pharmakon1600-01503705', 'trans-Anethole, analytical standard', 'HY-B0900', 'NSC-4018', 'Tox21_111139', 'Tox21_202001', 'Tox21_202282', 'Tox21_300132', 'BBL027751', 'CCG-38720', 'NSC209529', 'NSC758626', 's3779', 'STK801277', 'trans-p-Methoxy-.beta.-methylstyrene', 'trans-Anethole, >=99%, FCC, FG', 'AKOS000121299', 'Tox21_111139_1', 'DS-2756', 'NSC-758626', 'methyl 4-(prop-1-en-1-yl)phenyl ether', 'NCGC00091493-02', 'NCGC00091493-03', 'NCGC00091493-04', 'NCGC00091493-05', 'NCGC00091493-06', 'NCGC00091493-07', 'NCGC00091493-09', 'NCGC00254015-01', 'NCGC00259550-01', 'NCGC00259831-01', 'AC-34207', 'LS-13792', 'SBI-0052758.P002', 'trans-Anethole, purum, >=98.0% (GC)', 'NS00001178', 'P0494', 'S3990', 'EN300-18430', 'Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-', 'D02377', 'D70168', 'AB00053256-02', 'AB00053256_03', 'EN300-1695718', 'A873002', 'Q255564', '(E)-ANETHOLE (CONSTITUENT OF MYRRH) [DSC]', 'Q-201853', 'SR-05000001866-1', 'SR-05000001866-2', 'W-108812', 'BRD-K49060658-001-01-5', 'trans-Anethole, primary pharmaceutical reference standard', 'Z2315575049', 'Anethole, United States Pharmacopeia (USP) Reference Standard', 'BENZENE,1-METHOXY,4-PROPENYL(TRANS)   TRANS ANETHOL', 'InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3', 'trans-Anethole, Pharmaceutical Secondary Standard; Certified Reference Material', '26795-32-4', '(E)?-Anethole', 'Benzene,1-Methoxy-4-(1-Propenyl)-,(E)-', 'A14711', 'Anise camphor; p-Propenylanisole; Isoestragole', 'ANETHOLE', 'Anethole', '104-46-1']	148.088815	2.2111800000000006	missing	mcebio	pluskal_mce_1D3_D12_id
NAVMQTYZDKMPEU-UHFFFAOYSA-N	NAVMQTYZDKMPEU	C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	Bexarotene	['Bexarotene', '153559-49-0', 'Targretin', 'Targrexin', 'Targretyn', 'LGD1069', 'Targret', 'LGD 1069', 'bexaroteno', 'bexarotenum', 'LGD-1069', 'LG100069', '166175-31-1', 'DTXSID1040619', 'LG 1069', 'HSDB 7453', '4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoic acid', 'p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid', 'LG 100069', 'LG-100069', '4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid', 'NSC-747528', 'UNII-A61RXM4375', 'CHEBI:50859', 'A61RXM4375', 'LG 69', '4-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl)benzoic acid', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid', 'CHEMBL1023', '4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]benzoic acid', 'DTXCID9020619', 'MFCD00932428', 'NSC 741061', 'NSC 747528', 'Bexarotene [USAN]', 'NCGC00181016-01', 'BEXAROTENE (MART.)', 'BEXAROTENE [MART.]', '4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethenyl)benzoic acid', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl]benzoic acid', 'Benzoic acid, 4-(1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl)-', '3-methyl-TTNEB', 'Bexaroten', 'Targretin (TN)', 'CAS-153559-49-0', 'SR-05000001480', 'Bexarotene [USAN:INN:BAN]', '4-(1-(3,5,5,8,8-pentamethyltetralin-2-yl)ethenyl)benzoic acid', '4-[1-(3,5,5,8,8-pentamethyltetralin-2-yl)ethenyl]benzoic acid', '4-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl)benzoic acid', '4-(1-(5,6,7,8,-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphtalenyl)ethenyl)benzoic acid', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethenyl]benzoic acid', '4-[1-(5,6,7,8,-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphtalenyl)ethenyl]benzoic acid', '4-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl)benzoic Acid', 'Bexarotene- Bio-X', '3-methyl TTNEB', 'Ro 26-4455', '4k6i', 'SR 11247', 'BEXAROTENE [MI]', 'BEXAROTENE [INN]', 'BEXAROTENE [JAN]', 'BEXAROTENE [HSDB]', 'Bexarotene oral(targretin)', 'BEXAROTENE [VANDF]', 'SCHEMBL9025', 'BEXAROTENE [WHO-DD]', 'BIDD:PXR0021', 'MLS006010146', 'Bexarotene (JAN/USAN/INN)', 'BEXAROTENE [EMA EPAR]', 'GTPL2807', 'BEXAROTENE [ORANGE BOOK]', 'Bexarotene, >=98% (HPLC)', 'L01XX25', 'HMS2089L14', 'HMS3655D19', 'HMS3747C21', 'HMS3884B07', '4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]benzoic acid', 'AMY24869', 'BCP04099', 'Tox21_112666', 'Tox21_302407', 'BDBM50032675', 'DL-298', 'NSC747528', 'NSC783322', 's2098', 'AKOS015902814', 'Tox21_112666_1', 'BCP9000396', 'CCG-221823', 'CS-0626', 'DB00307', 'NSC-783322', 'SB17341', 'SS-4628', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]benzoic acid', 'NCGC00181016-02', 'NCGC00181016-03', 'NCGC00181016-04', 'NCGC00181016-08', 'NCGC00181016-20', 'NCGC00255426-01', 'AC-24569', 'BB164246', 'HY-14171', 'SMR001614557', 'BCP0726000106', 'B4798', 'NS00000606', 'SW203810-3', 'D03106', 'AB01275475-01', 'AB01275475_02', 'A809441', 'EN300-19769221', 'Q418192', 'J-009026', 'J-519847', 'SR-05000001480-1', 'SR-05000001480-2', 'BRD-K92441787-001-02-5', '4,6-DICHLORO-2,3-DIHYDRO-1H-INDOLEHYDROCHLORIDE', '4-[1-(3,5,5,8,8-Pentamethyl-2-5,8-dihydronaphthyl)vinyl]benzoic acid', '4-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)vinyl)benzoic acid', '4-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)-1-ethenyl]benzoic acid', 'Benzoic acid,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-', 'Bexarotene-[13C4]', 'ACT03911', 'FT-0657110', 'FT-0702645', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-vinyl]benzoic acid', 'Bexarotene', 'Bexarotene', '153559-49-0']	348.20893	5.775460000000005	missing	mcebio	pluskal_mce_1D3_D12_id
RONZAEMNMFQXRA-UHFFFAOYSA-N	RONZAEMNMFQXRA	CN1CCN2c3c(cccn3)Cc3ccccc3C2C1	CN1CCN2c3c(cccn3)Cc3ccccc3C2C1	mirtazapine	['mirtazapine', '85650-52-8', 'Remeron', '61337-67-5', '6-Azamianserin', 'Zispin', 'Mepirzepine', 'Remergil', 'Promyrtil', 'Remergon', 'Norset', 'Rexer', 'Avanza', 'Remeron SolTab', 'Mepirzapin', 'Mirtazepine', 'Mirtazipine', 'Mirtazapina', 'ORG 3770', 'Mirtazapinum', 'Mirtazapinum [INN-Latin]', 'Mirtazapina [INN-Spanish]', 'Mirataz', 'Mirtazapin', 'Smilon', 'Org-3770', '2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine', 'Mirtazapine anhydrous', 'Mepirzapine', '2-methyl-1,2,3,4,10,14b-hexahydrobenzo[c]pyrazino[1,2-a]pyrido[3,2-f]azepine', 'EINECS 288-060-6', 'Org3770', 'CHEBI:6950', 'DTXSID0023325', 'UNII-A051Q2099Q', '1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine', '1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepine', 'CHEMBL654', 'A051Q2099Q', '(1)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine', 'Mirtazapine (Remeron, Avanza)', 'Pyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-', 'DTXCID503325', 'MIRTAZAPINE, (+/-)-', 'Mirtazapine [USAN:USP:INN:BAN]', 'MFCD00865427', '(S)-Org3770;(S)-6-Azamianserin', 'NCGC00025346-02', 'Mirtazapinum (INN-Latin)', 'Mirtazapina (INN-Spanish)', 'Pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-', 'MIRTAZAPINE (USP-RS)', 'MIRTAZAPINE [USP-RS]', 'Azamianserin', 'Mirtazapine [USAN:BAN:INN]', 'MIRTAZAPINE (EP MONOGRAPH)', 'MIRTAZAPINE [EP MONOGRAPH]', 'MIRTAZAPINE (USP MONOGRAPH)', 'MIRTAZAPINE [USP MONOGRAPH]', 'Mirtazapine (USAN:USP:INN:BAN)', '6 Azamianserin', '2-methyl-1,2,3,4,9,13b-hexahydro-2,4a,5-triaza-tribenzo[a,c,e]cycloheptene', '5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene', 'SMR000466347', 'Remeron (TN)', 'SR-01000597530', 'Remeronsoltab', '(R)-Org3770;(R)-6-Azamianserin', '1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c](2)benzazepine', '1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c]benzazepine', '2-methyl-1,2,3,4,10,14b-hexahydropyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine', 'Mirtazapine- Bio-X', 'Reflex (TN)', 'Mianserin, 6-Aza-', 'ME-2040', 'MIRTAZAPINE [MI]', 'MIRTAZAPINE [INN]', 'MIRTAZAPINE [JAN]', 'MIRTAZAPINE [USAN]', 'MIRTAZAPINE [VANDF]', 'SCHEMBL35408', 'MIRTAZAPINE [WHO-DD]', 'MLS000759460', 'MLS001076676', 'MLS001424294', 'MLS006011449', 'Mirtazapine (JAN/USP/INN)', 'GTPL7241', 'MIRTAZAPINE [GREEN BOOK]', 'Mirtazapine, >=98% (HPLC)', 'Mirtazapine, 1mg/ml in Methanol', 'MIRTAZAPINE [ORANGE BOOK]', 'N06AX11', 'HMS2052H03', 'HMS2233K03', 'HMS3268F21', 'HMS3370B05', 'HMS3374J01', 'HMS3394H03', 'HMS3413C11', 'HMS3657M13', 'HMS3677C11', 'HMS3713P13', 'HMS3884O18', 'PS11 - Mirtazapine/Normirtazapine', 'BCP14560', 'BCP22244', 'HY-B0352', 'Mirtazapine 1.0 mg/ml in Methanol', 'Tox21_110965', 'BDBM50115644', 'PDSP1_001529', 'PDSP2_001513', 's2016', 'AKOS005530681', 'BCP9000930', 'CCG-101154', 'CCG-220556', 'DB00370', 'KS-1086', 'NC00404', '(14bR)-2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine', 'NCGC00025346-01', 'NCGC00025346-08', '5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8(13),9,11,15,17-hexaene', 'AC-15480', 'BM164672', 'CAS-61337-67-5', 'FT-0601544', 'FT-0628951', 'FT-0672414', 'M2151', 'NS00009441', 'SW197784-4', 'EN300-49851', 'C07570', 'D00563', 'AB00698265_08', 'A914630', 'L001294', 'Q421930', 'SR-01000597530-1', 'SR-01000597530-4', 'BRD-A64977602-001-01-9', 'BRD-A64977602-001-04-3', 'Z905065772', 'Mirtazapine, European Pharmacopoeia (EP) Reference Standard', 'Mirtazapine, United States Pharmacopeia (USP) Reference Standard', '(+/-)-12-Methyl-1,2,3,4,9,13b-hexahydro-2,4a,5-triaza-tribenzo[a,c,e]cycloheptene', '(14bRS)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine', '2-Methyl-1,2,3,4,10,14b-hexahydrobenzo-[c]pyrazino[1,2-a]pyrido[3,2-f]azepine', 'Mirtazapine for system suitability, European Pharmacopoeia (EP) Reference Standard', '5-methyl-2,5,19-triazatetracyclo[13.4.0.0?,?.0?,??]nonadeca-1(15),8,10,12,16,18-hexaene', '5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene', 'Pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (.+/-.)-', 'STK711107', 'M-130', '1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepine.', 'Org3770; 6-Azamianserin', 'mirtazapine', 'Mirtazapine', '85650-52-8']	265.157898	1.93416	positive	mcebio	pluskal_mce_1D3_D12_id
NHFDRBXTEDBWCZ-UHFFFAOYSA-N	NHFDRBXTEDBWCZ	Cc1c(CCC(=O)O)c(C)c(C=C2C(=O)Nc3ccccc23)[nH]1	Cc1c(CCC(=O)O)c(C)c(C=C2C(=O)Nc3ccccc23)[nH]1	252916-29-3	['252916-29-3', '(Z)-Orantinib', '1044712-39-1', '3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid', 'TSU 68', '3-(2,4-Dimethyl-5-(2-oxo-1,2-dihydroindol-3-ylidenemethyl)-1H-pyrrol-3-yl)propionic acid', '3-{2,4-dimethyl-5-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid', '5-((1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-propanoic acid', '3-(2,4-DIMETHYL-5-{[(3E)-2-OXO-1H-INDOL-3-YLIDENE]METHYL}-1H-PYRROL-3-YL)PROPANOIC ACID', '3-{2,4-DIMETHYL-5-[(2-OXO-1H-INDOL-3-YLIDENE)METHYL]-1H-PYRROL-3-YL}PROPANOIC ACID', 'Kinome_2849', 'CHEMBL2007064', 'DTXSID5043716', 'CHEBI:91088', '(Z)-3-(2,4-Dimethyl-5-((2-oxoindolin-3-ylidene)-methyl)-1H-pyrrol-3-yl)propanoic acid', 'NHFDRBXTEDBWCZ-UHFFFAOYSA-N', 'HMS3244A17', 'HMS3244A18', 'HMS3244B17', 'HMS3654J12', '245036-27-5', 'BCP01984', 'SB16579', 'SB62046', 'SB64613', 'NCGC00241113-01', 'NCI60_036760', '3-[2,4-dimethyl-5-(2-oxo-1,2-dihydroindol-3-ylidene-methyl)-1h-pyrrol-3-yl]propanoic acid', '3-[2,4-Dimethyl-5-(2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-1H-pyrrol-3-yl]-propionic acid', '3-{2,4-dimethyl-5-[(2-oxo(1H-benzo[d]azolidin-3-ylidene))-methyl]pyrrol-3-yl}propanoic acid', '210644-62-5', '(Z)-SU6668; (Z)-TSU-68', '252916-29-3', '(Z)-Orantinib', '210644-62-5']	310.131742	2.48728	positive	mcebio	pluskal_mce_1D3_D12_id
OUZZSIOQTSNTTI-UHFFFAOYSA-N	OUZZSIOQTSNTTI	CC(C)N1CCC(NC(=O)c2c(Cl)cccc2Cl)CC1	CC(C)N1CCC(NC(=O)c2c(Cl)cccc2Cl)CC1	CBS1117	['CBS1117', '959245-08-0', '2,6-dichloro-N-[1-(propan-2-yl)piperidin-4-yl]benzamide', '2,6-DICHLORO-N-(1-ISOPROPYLPIPERIDIN-4-YL)BENZAMIDE', 'CHEMBL4438419', 'SCHEMBL24665417', 'DTXSID101198257', 'CBS-1117', 'STK492633', 'AKOS003403953', 'MS-24626', 'HY-131059', 'CS-0127959', 'G13646', '2,6-dichloro-N-(1-propan-2-ylpiperidin-4-yl)benzamide', '2,6-Dichloro-N-[1-(1-methylethyl)-4-piperidinyl]benzamide', 'Benzamide, 2,6-dichloro-N-[1-(1-methylethyl)-4-piperidinyl]-', 'R3P', 'CBS1117', 'CBS1117', '959245-08-0']	314.095269	3.541290000000002	positive	mcebio	pluskal_mce_1D3_D12_id
BMLMGCPTLHPWPY-REOHCLBHSA-N	BMLMGCPTLHPWPY	O=C1NC(C(=O)O)CS1	O=C1N[C@H](C(=O)O)CS1	Procysteine	['Procysteine', '19771-63-2', 'oxothiazolidinecarboxylic acid', '(R)-2-Oxothiazolidine-4-carboxylic acid', '(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid', 'Koprosteine', '4-Thiazolidinecarboxylic acid, 2-oxo-, (4R)-', 'L-2-Oxothiazolidine-4-carboxylic acid', '(R)-(-)-2-Oxothiazolidine-4-carboxylic acid', 'L-2-Oxothiazolidine-4-carboxylate', 'L-2-Oxo-4-thiazolidinecarboxylic acid', '(4R)-2-oxothiazolidine-4-carboxylic acid', '4-Thiazolidinecarboxylic acid, 2-oxo-, L-', 'L-2-Thiazolidinone-4-carboxylic Acid', 'CHEMBL442218', '4-Thiazolidinecarboxylic acid, 2-oxo-, (R)-', '4-Thiazolidinecarboxylic acid, 2-oxo-, (R)- [CAS]', 'X7063P804E', '(-)-2-Oxo-4-thiazolidinecarboxylic acid', 'SMR000449326', 'CCRIS 7672', 'Oxothiazolidine carboxylate, L-', '2-Oxothiazolidine-4-carboxylate, L-', 'BRN 4179169', '(R)-2-Oxo-4-thiazolidinecarboxylic acid', '(4R)-2-oxo-4-thiazolidinecarboxylic acid', 'UNII-X7063P804E', 'OTC & TNF', 'OTC;Procysteine;OTZ;L-Thiazolidin-2-one-4-carboxylic acid', 'MLS000758239', 'MLS001424019', 'SCHEMBL352387', 'SCHEMBL14671318', 'BMLMGCPTLHPWPY-REOHCLBHSA-N', 'CHEBI:125673', 'DTXSID501318247', 'HMS2051K09', 'BDBM50357221', 'MFCD00066092', 'AKOS001282090', 'r-2-oxothiazolidine-4-carboxylic acid', 'CCG-100780', 'DB12224', 'NC00030', '(R)-2-Oxothiazolidine-4-carboxylicacid', '2-oxo-l-thiazolidine-4-carboxylic acid', '(4R)-2-oxothiazolidine4-carboxylic acid', '(4R)-2-oxothiazolidin-4-carboxylic acid', 'AC-27858', 'DS-11903', '1,2-OXOTHIAZOLIDINE-4-CARBOXYLATE', 'HY-133105', 'CS-0110970', 'NS00069195', 'OXOTHIAZOLIDINECARBOXYLIC ACID [INCI]', 'T1223', 'EN300-24554', '(R)-(-)-2-oxo-thiazolidine-4-carboxylic acid', 'D70531', '2-OXO-4-THIAZOLIDINECARBOXYLIC ACID, L-', 'A813933', 'J-501467', 'L-2-OXO-4-THIAZOLIDINECARBOXYLIC ACID [MI]', 'R-2-OXO-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID', 'Q27216284', 'Z203038562', 'L-2-Oxothiazolidine-4-carboxylic acid & Tumor necrosis factor', '4-Thiazolidinecarboxylic acid, 2-oxo-, (4R)- & Tumor necrosis factor', '(R)-(-)-2-Oxothiazolidine-4-carboxylic acid, >=98% (titration), >=97% (TLC)', 'oxothiazolidine carboxylate', 'L-2-Thiazolidione-4-carboxylic acid', 'Procysteine', 'Oxothiazolidinecarboxylic acid', '19771-63-2']	146.999014	-0.1039999999999999	negative	mcebio	pluskal_mce_1D3_D12_id
FCCFZQSNDSLLMI-UHFFFAOYSA-N	FCCFZQSNDSLLMI	C#CCN(C)C(=O)CCNc1nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc2c(N2CCN(C(=O)C=C)CC2)n1	C#CCN(C)C(=O)CCNc1nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc2c(N2CCN(C(=O)C=C)CC2)n1	ARS-1323-alkyne	['ARS-1323-alkyne', '2436544-27-1', '3-((4-(4-Acryloylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl)amino)-N-methyl-N-(prop-2-yn-1-yl)propanamide', '3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-methyl-N-prop-2-ynylpropanamide', 'ARS1323 Alkyne', 'ARS-1323-alkyne?', 'EX-A4691', 'AKOS040732469', 'BS-48304', 'HY-128522', 'CS-0095313', 'F77459', '3-{[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(prop-2-enoyl)piperazin-1-yl]quinazolin-2-yl]amino}-N-methyl-N-(prop-2-yn-1-yl)propanamide', 'ARS-1323-alkyne', 'ARS-1323-alkyne', '2436544-27-1']	568.180123	1.6301299999999996	missing	mcebio	pluskal_mce_1D3_D12_id
DLAGRCZUELSZFG-UHFFFAOYSA-N	DLAGRCZUELSZFG	O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21	O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21	VU041	['VU041', '332943-64-3', '1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone', '1-(3,4-dihydroquinolin-1(2h)-yl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl)ethan-1-one', '1-(3,4-dihydroquinolin-1(2H)-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethanone', 'starbld0000891', 'TimTec1_006724', 'SCHEMBL20142742', 'DLAGRCZUELSZFG-UHFFFAOYSA-N', 'US11632953, Compound 1', 'BDBM600745', 'HMS1553B14', 'STK339572', 'AKOS000554304', 'US11632953, Compound VU041', 'CCG-117437', 'MS-25779', 'HY-118607', 'CS-0067612', 'G13159', 'VU041', 'VU041', '332943-64-3']	363.155847	3.160650000000002	positive	mcebio	pluskal_mce_1D3_D12_id
KOEUOFPEZFUWRF-LJQANCHMSA-N	KOEUOFPEZFUWRF	C=CC(=O)N1CCCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c2ccnc3N)C1	C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c2ccnc3N)C1	Tolebrutinib	"['Tolebrutinib', '1971920-73-6', 'PRN2246', 'c]pyridin-2-one', 'SAR442168', 'Tolebrutinib [INN]', 'Tolebrutinib [USAN]', 'PRN-2246', '8CZ82ZYY9X', '4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one', 'SAR-442168', '(R)-1-(1-Acryloylpiperidin-3-yl)-4-amino-3-(4-phenoxyphenyl)-1H-imidazo[4,5-c]pyridin-2(3H)-one', '4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-(prop-2-', 'enoyl)piperidin-3-yl]-1,3-dihydro-2H-imidazo[4,5-', '2H-Imidazo(4,5-C)pyridin-2-one, 4-amino-1,3-dihydro-1-((3R)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl)-3-(4-phenoxyphenyl)-', '4-Amino-1,3-dihydro-1-((3R)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl)-3-(4-phenoxyphenyl)-2H-imidazo(4,5-C)pyridin-2-one', 'Tolebrutinib?', 'Tolebrutinib [USAN:INN]', 'UNII-8CZ82ZYY9X', 'TOLEBRUTINIB [WHO-DD]', 'CHEMBL4650323', 'SCHEMBL18285621', 'GTPL10625', ""BTK'168"", 'EX-A4699', 'BDBM50557487', 'WHO 11268', 'AKOS040759681', 'example 3 [WO2016196840A1]', 'SAR442168; PRN2246', 'MS-28304', 'HY-109192', 'CS-0119132', 'G17454', 'EN300-6498433', '4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]-1H,2H,3H-imidazo[4,5-c]pyridin-2-one', '4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]imidazo[4,5-c]pyridin-2-one', 'Tolebrutinib', 'Tolebrutinib', '1971920-73-6']"	455.19574	2.88723	positive	mcebio	pluskal_mce_1D3_D13_id
TZDUHAJSIBHXDL-UHFFFAOYSA-N	TZDUHAJSIBHXDL	CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C	CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C	Gabapentin enacarbil	['Gabapentin enacarbil', '478296-72-9', 'Horizant', 'Regnite', 'Solzira', 'XP-13512', 'XP13512', 'ASP8825', 'XP 13512', 'GSK1838262', 'UNII-75OCL1SPBQ', '75OCL1SPBQ', 'ASP-8825', 'gabapentine enacarbil', 'GSK 1838262', 'GSK-1838262', 'gabapentina enacarbilo', 'CHEBI:68840', 'gabapentinum enacarbilum', 'ASP 8825', '2-(1-((((1-(Isobutyryloxy)ethoxy)carbonyl)amino)methyl)cyclohexyl)acetic acid', '2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid', 'Cyclohexaneacetic acid, 1-((((1-(2-methyl-1-oxopropoxy)ethoxy)carbonyl)amino)methyl)-', 'GABAPENTIN ENACARBIL (MART.)', 'GABAPENTIN ENACARBIL [MART.]', '{1-[({[1-(isobutyryloxy)ethoxy]carbonyl}amino)methyl]cyclohexyl}acetic acid', '(1-(((((1RS)-1-((2-methylpropanoyl)oxy)ethoxy)carbonyl)amino)methyl)cyclohexyl)acetic acid', '(1-{[({(1RS)-1-[isobutyryloxy]ethoxy}carbonyl) amino]methyl}cyclohexyl)acetic acid', 'Gabapentin Encarbil', '(1-((((1-(isobutyryloxy)ethoxy)carbonyl)amino)methyl)cyclohexyl)acetic acid', '(1-{[({(1RS)-1-[(2-Methylpropanoyl)oxy]ethoxy}carbonyl)amino]methyl}cyclohexyl)acetic acid', 'Gabapentin enacarbil [USAN:INN]', 'Gabapentin-Encarbil', 'Horizant (TN)', 'SCHEMBL25455', 'GTPL7560', 'CHEMBL1628502', 'GABAPENTIN ENCARBIL [MI]', 'DTXSID30870359', 'TZDUHAJSIBHXDL-UHFFFAOYSA-N', 'GABAPENTIN ENACARBIL [INN]', 'GABAPENTIN ENACARBIL [JAN]', 'GABAPENTIN ENACARBIL [USAN]', 'BCP12845', 'GABAPENTIN ENACARBIL [VANDF]', 'MFCD09954124', 'XP-053', 'GABAPENTIN ENACARBIL [WHO-DD]', 'AKOS025290727', 'Gabapentin enacarbil (JAN/USAN/INN)', 'CS-1698', 'DB08872', 'PB32822', '1-[[[[1-(2-Methyl-1-oxopropoxy)ethoxy]carbonyl]amino]methyl]cyclohexaneacetic acid', 'NCGC00532500-01', 'AC-27644', 'AS-35192', 'GABAPENTIN ENACARBIL [ORANGE BOOK]', 'HY-16216', 'FT-0753836', 'NS00000149', 'A20372', 'D09539', 'EN300-7418747', 'Q5515257', '{[(1-Isobutanoyloxyethoxy)carbonyl]aminomethyl}-1-Cyclohexane Acetic Acid', '{[(alpha-Isobutanoyloxyethoxy)carbonyl]aminomethyl}-1-Cyclohexane Acetic Acid', '1-{[(alpha-Isobutanovloxyethoxy)carbonyl]aminomethyl}-1-Cyclohexane Acetic Acid', '1-{[(alpha-Isobutanoyloxyethoxy)carbonyl]aminomethyl}-1-Cyclohexane Acetic Acid', '1-{[(alpha-isobutanoyloxyethoxy)carbonyl]aminomethyl}-1-cyclohexaneacetic acid', '2-(1-{[({1-[(2-methylpropanoyl)oxy]ethoxy}carbonyl)amino]methyl}cyclohexyl)acetic acid', 'DB-070861', '2-[1-[[[1-[(2-Methylpropanoyl)oxy]ethoxy]carbonylamino]methyl]cyclohexyl]acetic acid', 'Gabapentin enacarbil', 'Gabapentin enacarbil', '478296-72-9']	329.183838	2.683	negative	mcebio	pluskal_mce_1D3_D13_id
GPKJTRJOBQGKQK-UHFFFAOYSA-N	GPKJTRJOBQGKQK	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	quinacrine	"['quinacrine', 'mepacrine', 'atabrine', '83-89-6', 'Acrinamine', 'Acriquine', 'Erion', 'Antimalarina', 'Haffkinine', 'Quinactine', 'Akrichin', 'Italchine', 'acrichine', 'Mepacrinum', 'Quinacrine hydrochloride', 'St 439', '6-Chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine', 'Malaricida', 'Methoquine', 'Italchin', 'Metochin', 'Palacrin', 'Palusan', 'Pentilen', 'Mecryl', '3-Chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine', '2-Methoxy-6-chloro-9-diethylaminopentylaminoacridine', '1,4-Pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-', 'CHEMBL7568', 'H0C805XYDE', 'CHEBI:8711', 'GNF-PF-5448', 'Quinacrine (hydrochloride,hydrate)', 'Mepacrine (INN)', 'chinacrin', 'Acridine, 6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxy-', 'MEPACRINE [INN]', 'N4-(6-Chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-1,4-pentanediamine', '4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine', 'Atabrine hydrochloride dihydrate; Mepacrine hydrochloride', 'Mepacrina', 'Quinacrin', 'Mepacrine [INN:BAN]', 'Mepacrinum [INN-Latin]', 'Mepacrina [INN-Spanish]', '6-CHLORO-N-[5-(DIETHYLAMINO)PENTAN-2-YL]-2-METHOXYACRIDIN-9-AMINE', 'N4-(6-chloro-2-methoxyacridin-9-yl)-N1,N1-diethylpentane-1,4-diamine', 'N(4)-(6-chloro-2-methoxy-9-acridinyl)-N(1),N(1)-diethyl-1,4-pentanediamine', 'Quinacrine, Mepacrine', 'HSDB 3253', 'EINECS 201-508-7', 'UNII-H0C805XYDE', 'Acirchine', '6-chloro-N-(5-(diethylamino)pentan-2-yl)-2-methoxyacridin-9-amine', 'AI3-04467', 'CCRIS 3726', 'CCRIS 8633', 'Acridine, 6-chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxy-', 'Quinacrine,Mepacrine', 'Atebrin (Salt/Mix)', 'Atebrine (Salt/Mix)', 'Spectrum_000929', 'QUINACRINE [MI]', 'Prestwick0_000318', 'Prestwick1_000318', 'Prestwick2_000318', 'Prestwick3_000318', 'Spectrum2_000888', 'Spectrum3_000606', 'Spectrum4_000496', 'Spectrum5_001405', '(.+/-.)-Quinacrine', 'QUINACRINE [HSDB]', 'QUINACRINE [VANDF]', 'MEPACRINE [WHO-DD]', 'Lopac0_000970', 'SCHEMBL19225', 'BSPBio_000316', 'BSPBio_002112', 'KBioGR_001011', 'KBioGR_002507', 'KBioSS_001409', 'KBioSS_002515', 'DivK1c_000101', 'SPBio_000676', 'SPBio_002535', 'BPBio1_000348', 'DTXSID7022627', 'GTPL10172', 'KBio1_000101', 'KBio2_001409', 'KBio2_002507', 'KBio2_003977', 'KBio2_005075', 'KBio2_006545', 'KBio2_007643', 'KBio3_001612', 'KBio3_002985', 'cMAP_000067', 'NINDS_000101', 'HMS2090L03', 'BDBM50015214', 'RP-866 (Dihydrochloride dihydrate)', 'SN-390 (Dihydrochloride dihydrate)', 'AKOS000541535', 'AKOS016340229', 'CCG-205050', 'DB01103', 'MS-1557', 'SDCCGSBI-0050943.P006', 'IDI1_000101', 'N*4*-(6-Chloro-2-methoxy-acridin-9-yl)-N*1*,N*1*-diethyl-pentane-1,4-diamine', 'NCGC00015874-02', 'NCGC00015874-03', 'NCGC00015874-04', 'NCGC00015874-08', 'NCGC00015874-12', 'NCGC00162300-01', 'HY-13735', 'NCI60_000926', 'SBI-0050943.P004', 'AB00053540', 'CS-0007762', 'FT-0674264', 'FT-0778222', 'NS00003697', 'C07339', 'D08179', 'EN300-246511', 'AB00053540-08', 'AB00053540-09', 'AB00053540_10', 'Q417208', 'BRD-A45889380-300-04-8', 'BRD-A45889380-336-03-4', 'Z31251611', '2-Methoxy-6-chloro-9-diethylaminopent-2-ylaminoacridine', '6-chloro-2-methoxy-9-acridinyl(4-diethylamino-1-methylbutyl)amine', ""N''-(6-chloro-2-methoxy-acridin-9-yl)-N,N-diethyl-pentane-1,4-diamine"", ""N'-(6-chloro-2-methoxyacridin-9-yl)-N,N-diethylpentane-1,4-diamine"", 'N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine', ""N'-(6-Chloro-2-methoxy-acridin-9-yl)-N,N-diethyl-pentane-1,4-diamine dihydrochloride"", 'N*4*-(6-Chloro-2-methoxy-acridin-9-yl)-N*1*,N*1*-diethyl-pentane-1,4-diamine (Mepacrine)', 'N~4~-[6-chloro-2-(methyloxy)acridin-9-yl]-N~1~,N~1~-diethylpentane-1,4-diamine', 'N*4*-(6-Chloro-2-methoxy-acridin-9-yl)-N*1*,N*1*-diethyl-pentane-1,4-diamine ; (mepacrine)', 'Mepacrine hydrochloride', 'N~4~-(6-chloro-2-methoxyacridin-9-yl)-N~1~,N~1~-diethylpentane-1,4-diamine', 'rac Quinacrine-[d10]', 'BBL028456', 'STL061087', '69-05-6', 'Quinacrine (dihydrochloride)', 'QUINACRINE DIHYDROCHLORIDE', 'Mepacrine dihydrochloride', 'Quinacrine 2HCl', 'Atebrine', 'Chemiochin', 'Quinacrine hydrochloride anhydrous', 'Crinodora', 'Metoquin', 'Metoquine', 'Atebrin hydrochloride', 'Chinacrin hydrochloride', 'Atabrine dihydrochloride', '2-Methoxy-6-chloro-9-(4-diethylamino-1-methylbutylamino)acridine dihydrochloride', 'SN 390', 'Mepacrine dihydrochloride;SN-390', '81A613ZZ6X', 'S.N. 390', ""3-Chloro-9-(4'-diethylamino-1'-methylbutylamino)-7-methoxyacridine dihydrochloride"", '6-Chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine dihydrochloride', 'N4-(6-chloro-2-methoxyacridin-9-yl)-N1,N1-diethylpentane-1,4-diamine dihydrochloride', '69-05-6 (HCl)', '866 R.P.', 'QUINACRINEDIHYDROCHLORIDE', '4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride', 'CCRIS 4709', 'NSC-14229', 'MEPACRINE HYDROCHLORIDE ANHYDROUS', 'EINECS 200-700-8', 'NSC 14229', 'UNII-81A613ZZ6X', 'SR-01000075643', 'Quinacrine diHCl', 'Giardiasis (TN)', 'intercalating agent', 'Quinacrine, Dihydrochloride', '3-Chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine dihydrochloride', '2-Chloro-5-(omega-diethylamino-alpha-methylbutylamino)-7-methoxyacridine dihydrochloride', 'SCHEMBL498442', 'SPECTRUM1500522', 'CHEMBL554190', 'DTXSID6025985', 'HMS1920N16', 'Quinacrine dihydrochloride, >=90%', 'Tox21_500970', 'CCG-39896', 'HY-13735A', 's4255', 'SN-390', 'AKOS005111333', 'CS-4590', 'KH-0002', 'LP00970', '1,4-Pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-,  dihydrochloride', 'Acridine, 6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxy-, dihydrochloride', 'MEPACRINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094270-01', 'NCGC00094270-02', 'NCGC00094270-03', 'NCGC00261655-01', 'ANHYDROUS MEPACRINE DIHYDROCHLORIDE', 'DB-055218', 'EU-0100970', 'Q0056', 'SW196810-3', 'D02548', 'H12040', 'Q 3251', 'SR-01000075643-1', 'Q27269238', '6-Chloro-9-(4-diethylamino-1-methylbutyl)amino-2-methoxyacridine Dihydrochloride', '6-chloro-N-[5-(diethylamino)pentan-2-yl]-2-methoxyacridin-9-amine dihydrochloride', '(+/-)-6-CHLORO-9-((4-(DIETHYLAMINO)-1-METHYLBUTYL)AMINO)-2-METHOXYACRIDINE DIHYDROCHLORIDE', 'N~4~-(6-chloro-2-methoxyacridin-9-yl)-N~1~,N~1~-diethylpentane-1,4-diamine dihydrochloride', 'Mepacrine (dihydrochloride); SN-390 (dihydrochloride)', 'quinacrine', 'Quinacrine (dihydrochloride)', '69-05-6']"	399.20774	4.272540000000003	missing	mcebio	pluskal_mce_1D3_D13_id
KTEIFNKAUNYNJU-GFCCVEGCSA-N	KTEIFNKAUNYNJU	CC(Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	Crizotinib	['Crizotinib', '877399-52-5', 'PF-02341066', '(R)-crizotinib', 'PF-2341066', 'Xalkori', 'PF 2341066', '(R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', 'Crizotinib (PF-02341066)', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine', 'crizotinibum', 'PF 02341066', 'Crizotinib (PF-2341066)', 'UNII-53AH36668S', 'CHEBI:64310', 'PF2341066', '53AH36668S', 'NSC-756645', 'CHEMBL601719', 'DTXSID701009329', '877399-52-5 (free base)', 'NSC 756645', '3-[(1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-[1-(4-PIPERIDINYL)-1H-PYRAZOL-4-YL]PYRIDIN-2-AMINE', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine', 'CRIZOTINIB (MART.)', 'CRIZOTINIB [MART.]', '2-Pyridinamine, 3-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(4-piperidinyl)-1H-pyrazol-4-yl)-', '3-[(1r)-1-(2,6-Dichloro-3-Fluorophenyl)ethoxy]-5-(1-Piperidin-4-Yl-1h-Pyrazol-4-Yl)pyridin-2-Amine', '2-PYRIDINAMINE, 3-[(1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-[1-(4-PIPERIDINYL)-1H-PYRAZOL-4-YL]-', 'Xalkori (TN)', 'Crizotinib [USAN]', 'Crizotinib [USAN:INN]', '3-((1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)-5-(1-(PIPERIDIN-4-YL)-1H-PYRAZOL-4-YL)PYRIDIN-2-AMINE', 'VGH', 'Crizotinib- Bio-X', 'CRIZOTINIB [MI]', 'CRIZOTINIB [INN]', 'CRIZOTINIB [JAN]', 'CRIZOTINIB [VANDF]', 'CRIZOTINIB [WHO-DD]', 'SCHEMBL93829', 'PF-2341066,Crizotinib', 'Crizotinib (JAN/USAN/INN)', 'GTPL4903', 'CRIZOTINIB [ORANGE BOOK]', 'Crizotinib, >=98% (HPLC)', 'EX-A096', 'L01XE16', 'KTEIFNKAUNYNJU-GFCCVEGCSA-N', 'BCPP000116', 'DTXCID601436157', 'AMY10313', 'PF 2341066;(R)-3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', 'BDBM50306682', 'MFCD12407409', 'NSC749005', 'NSC749769', 'NSC800080', 'AKOS015901233', 'AKOS015995207', 'CCG-264803', 'DB08865', 'GS-6178', 'NSC-749005', 'NSC-749769', 'NSC-800080', 'NCGC00250400-01', 'NCGC00250400-02', 'NCGC00250400-09', 'NCGC00250400-12', 'BC164334', 'HY-50878', 'NS00072165', 'SW202555-3', 'MET Tyrosine Kinase Inhibitor PF-02341066', 'D09731', 'J-510370', 'Q5186964', 'BRD-K78431006-001-01-1', 'BRD-K78431006-001-03-7', '877399-52-5, 877399-53-6 (acetate)', 'Z2065417924', '3-(2,6-dichloro-3-fluorobenzyloxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', '(R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-am ine', '(R)-3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyra zol-4-yl]-2-pyridinamine', '3-[(R)-1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', 'PF02341066', 'PF-2341066 - Crizotinib', 'BB 0261738', '3-(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy-5-1-(4-piperidinyl)-1H-pyrazol-4-yl-2-Pyridinamine', '1415560-69-8', 'Crizotinib (hydrochloride)', 'Crizotinib hydrochloride', '2-Pyridinamine, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-, hydrochloride (1:1)', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride', 'PF-02341066 hydrochloride', 'Crizotinib HCl', 'PF02341066 hydrochloride', 'DTXSID20856162', 'EX-A4078', 'HY-50878A', 's5190', 'AKOS024462797', 'CS-1156', 'AC-28313', 'MS-29049', 'A903495', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine hydrochloride', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine--hydrogen chloride (1/1)', 'PF-02341066 hydrochloride;3-((R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine hydrochloride', 'Crizotinib', 'Crizotinib (hydrochloride)', '1415560-69-8']	449.118544	3.7599500000000026	positive	mcebio	pluskal_mce_1D3_D13_id
QPSQVTFTPHUCEH-UHFFFAOYSA-N	QPSQVTFTPHUCEH	[N-]=[N+]=NCc1c(C(=O)n2ccnc2)cccn1	[N-]=[N+]=NCc1c(C(=O)n2ccnc2)cccn1	NAI-N3	['NAI-N3', '1612756-29-2', 'NAI 1', '[2-(Azidomethyl)pyridin-3-yl]-imidazol-1-ylmethanone', '2-(azidomethyl)-3-(1H-imidazole-1-carbonyl)pyridine', '[2-(Azidomethyl)-3-pyridinyl]-1H-imidazol-1-yl-methanone', 'SCHEMBL25305245', 'CS-7656', 'MS-23291', 'HY-103006', 'EN300-247313', 'G16160', '2-(azidomethyl)-3-(imidazole-1-carbonyl)pyridine', 'Z2235777153', '(2-(azidomethyl)pyridin-3-yl)(1H-imidazol-1-yl)methanone', 'NAI-N3', 'NAI-N3', '1612756-29-2']	228.075959	1.66748	missing	mcebio	pluskal_mce_1D3_D13_id
PXJXCBYHGJEEJH-OXJNMPFZSA-N	PXJXCBYHGJEEJH	COc1c2c(cc(C(=O)N3CC(N)CCC3C)c1)nc(-c1cc3c(nccc3)n1CC1CC1)n2C	COc1c2c(cc(C(=O)N3C[C@H](N)CC[C@@H]3C)c1)nc(-c1cc3c(nccc3)n1CC1CC1)n2C	1550371-22-6	['1550371-22-6', 'BMS-P5 free base', 'BMS-P5 (free base)', '[(2S,5R)-5-amino-2-methyl-1-piperidinyl][2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-methanone', '((2S,5R)-5-Amino-2-methylpiperidin-1-yl)(2-(1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzo[d]imidazol-5-yl)methanone', '[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone', 'SCHEMBL16817901', 'EX-A4667', 'AKOS040745018', 'HY-137655A', 'AC-36743', 'MS-28750', 'CS-0140858', 'G17604', 'A937776', '(3R,6S)-1-{2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1,3-benzodiazole-5-carbonyl}-6-methylpiperidin-3-amine', '1550371-22-6', 'BMS-P5 (free base)', '1550371-22-6']	472.258674	2.20642	positive	mcebio	pluskal_mce_1D3_D13_id
XGXOSJSGDNPEEF-NRFANRHFSA-N	XGXOSJSGDNPEEF	Nc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1cnccc1)C(=O)N3CC2	Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cnccc1)C(=O)N3CC2	CI-1044	['CI-1044', '197894-84-1', 'O4T475XIIY', 'CI 1044', 'UNII-O4T475XIIY', 'PD-189659', 'CHEMBL342285', 'DTXSID5047291', '(+)-CI-1044', 'N-(9-amino-4-oxo-1-phenyl-3,4,6,7-tetrahydro(1,4)diazepino(6,7,1-hi)indol-3-yl)nicotinamide', '3-Pyridinecarboxamide, N-((3R)-9-amino-3,4,6,7-tetrahydro-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-', '3-Pyridinecarboxamide, N-(9-amino-3,4,6,7-tetrahydro-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-, (R)-', '(R)-N-(9-amino-4-oxo-1-phenyl-3,4,6,7-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-3-yl)nicotinamide', 'N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-3-carboxamide', '3-Pyridinecarboxamide, N-[(3r)-9-amino-3,4,6,7-tetrahydro-4-oxo-1-phenylpyrrolo[3,2,1-jk][1,4]benzodiazepin-3-yl]-', 'SCHEMBL6441242', 'DTXCID3027291', 'Tox21_300455', 'BDBM50473083', 'AKOS040741548', 'NCGC00248057-01', 'NCGC00254387-01', 'MS-26706', 'DB-212229', 'HY-100246', 'CS-0018397', 'G13800', 'Q27285326', 'N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.0?,(1)(3)]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-3-carboxamide', 'CI-1044', 'CI-1044', '197894-84-1']	397.153875	1.1799399999999998	positive	mcebio	pluskal_mce_1D3_D13_id
XVULBTBTFGYVRC-HHUCQEJWSA-N	XVULBTBTFGYVRC	C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C	C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	Sclareol	['Sclareol', '515-03-7', 'labd-14-ene-8,13-diol', '(13R)-Labd-14-ene-8,13-diol', 'Sclareol (natural)', 'SCAREOL', '(1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol', 'UNII-B607NP0Q8Y', 'B607NP0Q8Y', 'CHEBI:9053', 'DTXSID0047111', 'EINECS 208-194-0', '(-)-SCLAREOL', 'BRN 2054148', 'Labd-14-ene-8,13-diol, (13R)-', 'DTXCID8027111', 'FEMA NO. 4502', '4-06-00-05554 (Beilstein Handbook Reference)', '(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol', '(13R)-Labd-14-ene-8alpha,13-diol', 'labd-14-ene-8alpha, 13beta-diol', '(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol', '(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol', '1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (1theta-(1alpha(theta),2beta,4abeta,8aalpha))-', '1-Naphthalenepropanol, decahydro-alpha-ethenyl-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (1R-(1-alpha(R*),2-beta,4a-beta,8a-alpha))-', '(1R,2R,4aS,8aS)-1-((3R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol', '(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol', 'Sclareol, 98%', 'Sclareol (~90%)', 'SCLAREOL [INCI]', 'Sclareol, analytical standard', 'SCHEMBL873931', 'CHEMBL294740', '1-NAPHTHALENEPROPANOL, .ALPHA.-ETHENYLDECAHYDRO-2-HYDROXY-.ALPHA.,2,5,5,8A-PENTAMETHYL-, (1R-(1.ALPHA.(R*),2.BETA.,4A.BETA.,8A.ALPHA.))-', 'HY-N0128', 'Tox21_302727', 'MFCD00869558', 'Sclareol 1000 microg/mL in Acetone', 'AKOS025310185', 'LMPR0104030010', '(1R,2R,8aS)-Decahydro-1-(3-hydroxy-3-methyl-4-pentenyl)-2,5,5,8a-tetramethyl-2-naphthol', 'NCGC00256908-01', '1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)-', 'AC-34890', 'AS-14857', 'CAS-515-03-7', 'CS-0007834', 'S0916', 'C09183', 'A828631', 'Q63396017', '(1R,2R,4As,8aR)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol', '(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol', '(1R,2R,8aS)-1-((R)-3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol', '(1R-(1?(R*),2?,4a?,8a?))-?-Ethylenedecahydro-2-hydroxy-?,2,5,5,8a-pentamethyl-1-naphthalenepropanol; (-)-Sclareol', '(1R-(1alpha(R*),2beta,4Abeta,8aalpha))-2-hydroxy-alpha,2,5,5,8a-pentamethyl-alpha-vinyldecahydronaphthalene-1-propan-1-ol', '1-NAPHTHALENEPROPANOL, alpha-ETHENYLDECAHYDRO-2-HYDROXY-alpha,2,5,5,8A-PENTAMETHYL-, (1R-(1alpha(R*),2beta,4Abeta,8Aalpha))-', '1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-', '1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-: (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol', 'UK6', '86023-49-6', 'Sclareol', 'Sclareol', '515-03-7']	308.27153	4.697200000000006	positive	mcebio	pluskal_mce_1D3_D13_id
ULXXDDBFHOBEHA-CWDCEQMOSA-N	ULXXDDBFHOBEHA	CN(C)CC=CC(=O)Nc1c(OC2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	Afatinib	['Afatinib', '439081-18-2', '850140-72-6', 'Tovok', 'BIBW2992', 'Tomtovok', 'BIBW 2992', 'BIBW-2992', 'Afatinib (BIBW2992)', '(S,E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'Afatinib, Free Base', 'afatinibum', 'BIBW2992 (Tovok)', 'Afatinib free base', '(E/Z)-Afatinib', 'NSC-750691', 'UNII-41UD74L59M', '(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'CHEBI:61390', '41UD74L59M', 'N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-Butenamide', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', 'CHEMBL1173655', 'DTXSID20893451', '850140-72-6 (free base)', 'NSC750691', '(2E)-N-(4-(3-chloro-4-fluoroanilino)-7-(((3S)-oxolan-3-yl)oxy)quinoxazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', '(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide', 'S1011', 'AFATINIB (MART.)', 'AFATINIB [MART.]', '(S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-, (2E)-', '(S,E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide.', '2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)-', 'Afatinib [USAN]', 'Afatinib [USAN:INN]', 'MFCD12407405', 'Afatinib- Bio-X', 'Afatinib E-Isomer', '(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((3S)-tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl)-amide', '(E)-4-Dimethylamino-but-2-enoic acid-[4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl]-amide', 'BIBW2992,Afatinib', 'Afatinib (USAN/INN)', 'AFATINIB [INN]', 'AFATINIB [MI]', 'AFATINIB [VANDF]', 'AFATINIB [WHO-DD]', 'MLS006010000', 'EX-A065A', 'GTPL5667', 'CHEBI:94698', 'EX-A065', 'L01XE13', 'ULXXDDBFHOBEHA-CWDCEQMOSA-N', 'BCPP000338', 'DTXCID301323466', 'BCP01779', 'BDBM50322823', 'HY-10261B', 'NSC799327', 'Afatinib(cis-trans isomerismtautomers)', 'AKOS015850681', 'AKOS015904219', 'AKOS025149636', 'BCP9000407', 'CCG-264776', 'DB08916', 'EX-8656', 'NSC-799327', 'NCGC00185000-01', '(2e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3s)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-2-butenamide', '(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide', '2-butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)- 6-quinazolinyl)-4-(dimethylamino)-, (2E)-', 'AC-26079', 'AC-27018', 'AM808098', 'AS-80916', 'BA164141', 'DS-14172', 'SMR004701084', 'CS-0020030', 'NS00077621', 'SW219248-1', 'A15572', 'D09724', 'AB01565886_02', 'EN300-6487482', 'EN300-19625328', 'SR-01000941576', 'J-500781', 'J-502300', 'Q4688818', 'SR-01000941576-1', 'BRD-K66175015-001-01-7', 'Z2568727518', '(E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6yl)-amide', '(R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', 'C24H25ClFN5O3', 'BIBW2992 - Afatinib', '(2E)-N-[4-(3-Chloro-4-fluoroanilino)-7-[[(3S)-oxolane-3-yl]oxy]quinazoline-6-yl]-4-(dimethylamino)-2-buteneamide', '850140-73-7', 'Afatinib (dimaleate)', 'AFATINIB DIMALEATE', 'Gilotrif', 'Afatinib maleate', 'BIBW 2992MA2', 'Giotrif', 'Afatinib (BIBW2992) Dimaleate', 'Afatinib dimaleate [USAN]', 'BIBW2992 MA2', 'Afatinib maleate (JAN)', 'V1T5K7RZ0B', 'BIBW-2992MA2', 'BIBW2992-MA2', 'BIBW-2992 MA2', 'BIBW-2992-MA2', 'CHEBI:76003', '850140-73-7 (dimaleate)', 'BIBW2992 DiMaleate', 'Afatinib dimaleate (USAN)', '(S,E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide dimaleate', 'AFATINIB MALEATE [JAN]', '(2E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydrofuran-3-yl)oxy)quinazolin- 6-yl)-4-(dimethylamino)but-2-enamide bis(hydrogen (2Z)-but-2-enedioate)', '(Z)-but-2-enedioic acid;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide', 'UNII-V1T5K7RZ0B', 'MFCD25974239', 'Gilotrif (TN)', 'Afatinib Impurity F', 'Giotrif (TN)', 'BIBW2993 DiMaleate', 'AMY499', 'AFATINIB DIMALEATE [MI]', 'CHEMBL2105712', 'AFATINIB DIMALEATE [VANDF]', 'DTXSID701027713', 'AFATINIB DIMALEATE [WHO-DD]', 'HY-10261A', 's7810', 'AKOS025401819', 'CCG-270401', 'CS-1329', 'AFATINIB DIMALEATE [ORANGE BOOK]', 'AC-26080', 'AS-56967', 'BA162012', 'D09733', 'Q27145677', '(2E)-N-(4-[(3-chloro-4-fluorophenyl)amino]-7-{[(3S)-tetrahydrofuran-3-yl]oxy}quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide dimaleate', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide di[(2Z)-but-2-enedioate]', '(E)-4-Dimethylamino-But-2-Enoic Acid-(4-(3-Chloro-4-Fluoro-Phenylamino)-7-((S)-Tetra-Hydrofuran-3-Yloxy)-Quinazolin-6Yl)-Amide Dimaleate', '2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)- 6-quinazolinyl)-4-(dimethylamino)-, (2E)-, (2Z)-2-butenedioate (1:2)', '2-butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-, (2e)-, (2Z)-2-butenedioate (1:2)', '936631-70-8', 'Afatinib', 'Afatinib (dimaleate)', '850140-73-7']	485.162996	2.357240000000001	both	mcebio	pluskal_mce_1D3_D13_id
HBOMLICNUCNMMY-XLPZGREQSA-N	HBOMLICNUCNMMY	Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	zidovudine	"['zidovudine', 'Azidothymidine', '30516-87-1', ""3'-Azido-3'-deoxythymidine"", 'Retrovir', 'AZT', ""Thymidine, 3'-azido-3'-deoxy-"", 'Zidovudinum', 'Compound S', 'Zidovudina', 'ZIDOVUDINE [AZT]', 'zidovudin', 'Trizivir', 'BW A509U', 'Zidovudinum [Latin]', ""3'-Deoxy-3'-azidothymidine"", 'BWA509U', 'ZDV', 'BW-A509U', 'BW-A-509U', 'DRG-0004', 'Azidothymidine (AZT)', 'Aztec', 'CCRIS 105', ""3'-azt"", 'NSC 602670', 'HSDB 6515', ""3'-Azidothymidine"", 'UNII-4B9XT59T7S', '4B9XT59T7S', 'DTXSID8020127', 'CHEBI:10110', 'BW-A 509U', 'MFCD00006536', '1-((2R,4S,5S)-4-AZIDO-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE', 'CHEMBL129', 'NSC-602670', 'Azitidin', '1-(3-Azido-2,3-dideoxy-beta-D-ribofuranosyl)thymine', 'DTXCID60127', '1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', 'MLS000028548', 'AZT Antiviral', 'COMBIVIR COMPONENT ZIDOVUDINE', 'TRIZIVIR COMPONENT ZIDOVUDINE', 'AZT, Antiviral', 'Zidovudinum (Latin)', '1-(3-Azido-2,3-dideoxy-beta-D-ribofuranosyl)-5-methylpyrimidine-2,4-(1H,3H)-dione', 'AZT (Antiviral)', 'Zidovudine [USAN:USP:INN:BAN:JAN]', 'ZIDOVUDINE COMPONENT OF COMBIVIR', 'ZIDOVUDINE COMPONENT OF TRIZIVIR', 'NCGC00023945-05', 'SMR000058351', 'Zidovudina [Spanish]', 'ZIDOVUDINE (IARC)', 'ZIDOVUDINE [IARC]', 'Antiviral AZT', 'ZIDOVUDINE (MART.)', 'ZIDOVUDINE [MART.]', 'ZIDOVUDINE (USP-RS)', 'ZIDOVUDINE [USP-RS]', 'Timazid', '1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'ZIDOVUDINE (EP IMPURITY)', 'ZIDOVUDINE [EP IMPURITY]', 'ZIDOVUDINE (EP MONOGRAPH)', 'ZIDOVUDINE [EP MONOGRAPH]', 'ZIDOVUDINE (USP MONOGRAPH)', 'ZIDOVUDINE [USP MONOGRAPH]', 'Propolis+AZT', ""3'-Azido-2',3'-Dideoxythymidine"", 'Zidovudine (USAN:USP:INN:BAN:JAN)', 'Retrovir(TM)', 'AZT & Li & EPO', 'Retrovir (TN)', ""3' Azido 3' deoxythymidine"", 'Cpd S', 'Intron A & AZT', 'Racemic Liposomal AZT', 'Liposomal AZT-SN-1', 'Liposomal AZT-SN-3', 'Zidovudine+PRO 140', 'PC-SOD+AZT', ""3' Azido 2',3' Dideoxythymidine"", 'AZT & srCD4', 'AZT & rIFN.alpha.2', 'AZT & rsT4', 'rIFN-beta seron & AZT', ""3'-Azido-3'-deoxythymidine (AIDS)"", 'AZT & EPO', 'AZT & GM-CSF', 'AZT & HPA', 'AZT & sCD4', 'AZT & SST', 'zudovidine', 'Aziodothymidine', 'AZT & Li & GM-CSF', 'AZT+PRO 140', 'Met-SDF-1.beta. & AZT', 'AZT & Li & IL-1', 'AZT & Li & IL-6', 'AZT & IL-1', 'AZT & IL-2', 'AZT & IL-6', 'AZT & Interferon-.alpha.-2', 'AZT & Concanavalin A (ConA)', 'AZT & Lymphoblastoid Interferon', 'AZT & PM-19', 'Met-SDF-1.beta. & Zidovudine', '4lhm', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione (AZT)', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione [AZT]', 'AZT & rsCD4 & rIFN.alpha.A', ""3'-azido-3'-deoxythymidine, AZT"", 'DS-4152 & AZT', '1-((2R,4R,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', '5-methyl-1-[rac-(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'AZT & Colony-stimulating factor 2', 'AZT & NP (from PHCA or HSA)', 'Zidovudine; 1-(3-Azido-2,3-dideoxy-?-d-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione; Zidovudine (GR 63367X); BP Zidovudine and Lamivudine Impurity Standard', ""3''-azido-thymidine"", 'K7 [P Ti2 W10 O40]', 'Zidovudine & IFNL1', 'Zidovudine & IFNL2', 'Zidovudine & IFNL3', 'Zidovudine (Retrovir)', 'COMPOUND-S', 'Spectrum_001348', 'AZT & CD4(178)-PE 40', 'AZT & IFN.alpha.', 'Zidovudine & IL-29', 'ZIDOVUDINE [MI]', 'Zidovudine & IL-28A', 'Zidovudine & IL-28B', 'ZIDOVUDINE [INN]', 'ZIDOVUDINE [JAN]', 'AZT & Interleukin 29', 'Opera_ID_1602', 'Prestwick3_000333', 'Spectrum2_000927', 'Spectrum3_001507', 'Spectrum4_000332', 'Spectrum5_001101', ""3'azido-3'deoxythymidine"", 'ZIDOVUDINE [HSDB]', 'ZIDOVUDINE [USAN]', ""3'-Azido-3'-deoxythymidine & Erythropoietin"", ""3'-Azido-3'-deoxythymidine & Sho-Saiko-To"", 'Azidothymidine; Zidovudine', ""Interferon AD + 3'-azido-3'-deoxythymidine"", 'AZT & Interleukin 28A', 'AZT & Interleukin 28B', ""3'-Azido-3'-deoxythymidine & Concanavalin A"", ""3'-Azido-3'-deoxythymidine & Interleukin-1"", ""3'-Azido-3'-deoxythymidine & Interleukin-2"", ""3'-Azido-3'-deoxythymidine & Interleukin-6"", 'ZIDOVUDINE [VANDF]', ""3'-azido-3-deoxythimydine"", ""3'-azido3'-deoxythymidine"", 'AZT & IFNL1', 'AZT & IFNL2', 'AZT & IFNL3', 'AZT & Interferon lambda-1', 'AZT & Interferon lambda-2', 'AZT & Interferon lambda-3', 'AZT (PHARMACEUTICAL)', 'ZIDOVUDINE [WHO-DD]', 'ZIDOVUDINE [WHO-IP]', ""3''-Deoxy-3-azidothymidine"", 'BSPBio_000365', 'BSPBio_003153', 'KBioGR_000703', 'KBioSS_001828', 'MLS001055351', 'MLS001076358', 'MLS002153202', 'MLS002222249', 'Zidovudine & Interleukin 29', 'DivK1c_000524', 'SPECTRUM1502109', 'ZIDOVUDINE [EMA EPAR]', ""3'-deoxy-3'-azido-thymidine"", 'SPBio_000834', 'Zidovudine & Interleukin 28A', 'Zidovudine & Interleukin 28B', 'AZT & IL-28A', 'AZT & IL-28B', 'BPBio1_000403', 'GTPL4825', 'Zidovudine (JP17/USP/INN)', ""3'-Azido-3'-deoxythymidine & Lithium & Erythropoietin"", ""3'-Azido-3'-deoxythymidine & Lithium & Interleukin-1"", ""3'-Azido-3'-deoxythymidine & Lithium & Interleukin-6"", ""3'-Azido-3'-deoxythymidine & Lymphoblastoid Interferon"", 'SCHEMBL14615088', 'SN-1-dipalmitoylglycerophospho-AZT (in a lipid vesicle)', 'SN-3-dipalmitoylglycerophospho-AZT (in a lipid vesicle)', 'ZIDOVUDINE [ORANGE BOOK]', 'AZT & IL-29', 'HMS501K06', 'KBio1_000524', 'KBio2_001828', 'KBio2_004396', 'KBio2_006964', 'KBio3_002653', 'J05AF01', 'racemic-dipalmitoylglycerophospho-AZT (in a lipid vesicle)', ""3''-Azido-3''-deoxy-thymidine"", 'NINDS_000524', 'Zidovudine & Interferon lambda-1', 'Zidovudine & Interferon lambda-2', 'Zidovudine & Interferon lambda-3', 'HMS1921J20', 'HMS2090G11', 'HMS2092D06', 'HMS2096C07', 'HMS2234K17', 'HMS3259H17', 'HMS3713C07', 'Pharmakon1600-01502109', 'ZIDOVUDINUM [WHO-IP LATIN]', ""3''azido-2''3''-dideoxythymidine"", 'Tox21_110062', 'Tox21_110894', 'Tox21_202203', 'Tox21_300578', 'BDBM50002692', 'CCG-39924', 'NSC758185', 'AKOS005622576', 'AKOS015842610', 'Tox21_110062_1', ""3''-azido-2'',3''-dideoxythymidine"", 'DB00495', 'NC00666', 'NSC-758185', 'IDI1_000524', 'NCGC00014918-01', 'NCGC00023945-03', 'NCGC00023945-04', 'NCGC00023945-06', 'NCGC00023945-07', 'NCGC00023945-08', 'NCGC00023945-09', 'NCGC00023945-10', 'NCGC00023945-12', 'NCGC00023945-13', 'NCGC00023945-24', 'NCGC00023945-25', 'NCGC00178237-01', 'NCGC00178237-02', 'NCGC00254276-01', 'NCGC00259752-01', '1-((2R,4S,5S)-4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', 'AS-13019', 'SBI-0051731.P002', 'NS00000600', ""Propolis & Thymidine, 3'-azido-3'-deoxy-"", 'S2579', 'SW198799-2', 'EN300-52518', ""3'-Azido-3'-deoxythymidine, >=98% (HPLC)"", 'C07210', 'D00413', 'D88500', ""3'-Azido-3'deoxythymidine & Interferon .alpha."", ""3'-Azido-3'-deoxythymidine, >=99.0% (HPLC)"", 'A820413', 'Q198504', 'SR-01000000098', 'SR-05000001587', 'J-700147', 'SR-01000000098-3', 'SR-05000001587-1', 'BRD-K72903603-001-04-6', 'BRD-K72903603-001-14-5', 'LAMIVUDINE/ZIDOVUDINE TEVA COMPONENT ZIDOVUDINE', 'Z754931264', 'ZIDOVUDINE COMPONENT OF LAMIVUDINE/ZIDOVUDINE TEVA', 'Zidovudine, European Pharmacopoeia (EP) Reference Standard', ""3'-Azido-3'-deoxythymidine & Recombinant Interferon-.alpha.-2"", 'Zidovudine, United States Pharmacopeia (USP) Reference Standard', ""3'-Azido-3'-deoxythymidine & CD4-Pseudomonas exotoxin A hybrid"", ""Beta interferon(rIFN-beta seron) & 3'-Azido-3'-deoxythymidine(AZT)"", ""Lecithinized superoxide dismutase & Thymidine, 3'-azido-3'-deoxy-"", ""3'-Azido-2',3'-dideoxythymidine & sCD4(soluble recombinant protein)"", ""Thymidine, 3'-azido-3'-deoxy- & PRO 140 (Anti-CCR5 monoclonal antibody)"", 'Zidovudine, Pharmaceutical Secondary Standard; Certified Reference Material', '(AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '(AZT)1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-(3-Azido-2,3-dideoxy-beta-D-ribofuranosy)-5-methylpyridimine-2,4-(1H,3H)-dione', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(AZT)', ""3'-Azido-3'-deoxythymidine & Granulocyte-macrophage colony-stimulating factor"", ""3'-Azido-3'-deoxythymidine & Lithium & Granulocyte-macrophage colony-stimulating factor"", ""3'-Azido-3'deoxythymidine & Recombinant Soluble CD4 & Recombinant Interferon.alpha.A"", '4-(4-Azido-5-hydroxy-tetrahydro-furan-2-yl)-5-methyl-3H-pyrazine-2,6-dione', ""Met-Stromal Cell-derived Factor-1.beta. (Human) & 3'-Azido-3'-deoxythymidine"", '1-((2R,4S,5S)-4-(diazoamino)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-((2R,4S,5S)-4-azido-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-((2R,5S)-4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-((2S,4R,5R)-4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione (AzddThd, AZT)', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione (N3ddThd)', ""1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(3''-azido-2'',3''-dideoxythymidine)"", '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(azidothymidine, AZT)', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(Zidovudine, AZT)', '3-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)triaz-1-en-2-ium-1-ide', 'BBL033764', 'STK801891', '146426-54-2', '3-Azido-1,2,3-trideoxy-1-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-D-erythro- pentofuranuronic acid', 'Azidothymidine; AZT; ZDV', 'zidovudine', 'Zidovudine', '30516-87-1']"	267.096754	1.54879	negative	mcebio	pluskal_mce_1D3_D13_id
FVYXIJYOAGAUQK-UHFFFAOYSA-N	FVYXIJYOAGAUQK	C=CCc1cc(-c2cc(CC=C)c(O)cc2)c(O)cc1	C=CCc1cc(-c2cc(CC=C)c(O)cc2)c(O)cc1	Honokiol	"['Honokiol', '35354-74-6', ""5,3'-Diallyl-2,4'-dihydroxybiphenyl"", 'NSC 293100', ""3,5'-Diallyl-4,2'-dihydroxybiphenyl"", ""3',5-Diallylbiphenyl-2,4'-diol"", 'C18H18O2', ""3',5-diallyl-2,4'-biphenyldiol"", 'CPD000387107', 'CHEMBL16901', '2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol', 'CHEBI:5759', '4-allyl-2-(3-allyl-4-hydroxy-phenyl)phenol', '11513CCO0N', '2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol', ""5,3'-Diallyl-biphenyl-2,4'-diol"", 'MFCD00016674', 'NSC293100', ""[1,1'-Biphenyl]-2,4'-diol, 3',5-di-2-propenyl-"", ""3',5-Di-2-propen-1-yl[1,1'-biphenyl]-2,4'-diol"", 'NSC-293100', '2-(4-hydroxy-3-prop-2-enyl-phenyl)- 4-prop-2-enyl-phenol', ""(1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol"", ""3',5-(5,5'-)Diallyl-[1,1'-biphenyl]-2,4'-(2,2'-)diol"", 'Honokiol,(S)', 'SMR000387107', ""3',5-di(prop-2-en-1-yl)biphenyl-2,4'-diol"", 'Purinol', ""(1,1'-BIPHENYL)-2,4'-DIOL, 3',5-DI-2-PROPENYL-"", 'UNII-11513CCO0N', 'Honokiol?', '-dihydroxydiphenyl', ""3',5-diallyl-[1,1'-biphenyl]-2,4'-diol"", 'Honokiol, HO', '5,3&prime', 'Honokiol - 95%', '-Diallyl-2,4&prime', 'FMLT BSASM H', 'HONOKIOL [INCI]', 'HONOKIOL [MI]', 'HONOKIOL [WHO-DD]', 'Honokiol, analytical standard', 'cid_72303', 'MLS000759481', 'MLS001048916', 'MLS001423980', 'MLS006011755', 'SCHEMBL133034', 'REGID_for_CID_72303', 'GTPL11610', 'DTXSID30188845', ""3',1'-biphenyl)-2,4'-diol"", 'HMS2051C12', 'HMS2271J07', 'HMS3393C12', 'HMS3656G03', ""(1,1'-BIPHENYL)-2,4'-DIOL, 3',5-DI-2-PROPEN-1-YL-"", 'AMY40657', 'BCP28282', 'HY-N0003', 'AC-486', 'BBL027819', 'BDBM50157304', 'HB0328', 's2310', 'STK801954', ""3'',5-diallylbiphenyl-2,4''-diol"", 'Honokiol, >=98% (HPLC), powder', ""3,5'-diallyl-2',4-dihydroxybiphenyl"", 'AKOS005622639', ""3',5-Diallyl-2,4'-dihydroxybiphenyl"", 'CCG-100864', 'CS-1696', 'NC00114', ""5,3''-Diallyl-biphenyl-2,4''-diol"", 'SMP2_000040', 'NCGC00163567-01', 'NCGC00163567-02', 'NCGC00163567-03', 'NCGC00163567-08', '947686-05-7', 'AS-15333', 'XH163752', ""5,3''''-Diallyl-biphenyl-2,4''''-diol"", 'H1309', 'NS00011726', 'SW197494-3', 'EN300-7399522', 'A822747', 'SR-01000758208', 'Q-100425', 'Q5896650', 'SR-01000758208-5', ""{1,1'-Biphenyl]-2,4'-diol, 3,5-di-2-propenyl-"", ""3'',5-di-2-propenyl-1,1''-biphenyl-2,4''-diol"", 'BRD-K98493452-001-01-6', 'Honokiol, European Pharmacopoeia (EP) Reference Standard', 'Z2065671480', ""[1,1'-Biphenyl]-2,4'-diol, 3',5-di-2-propen-1-yl"", '4-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-2-(prop-2-en-1-yl)phenol', 'InChI=1/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H', 'Y4T', ""3',5'-Diallyl-2,4'-biphenyldiol"", 'FT-0601638', 'Honokiol', 'Honokiol', '35354-74-6']"	266.13068	2.8075400000000013	negative	mcebio	pluskal_mce_1D3_D14_id
DOUYETYNHWVLEO-UHFFFAOYSA-N	DOUYETYNHWVLEO	CC(C)Cn1cnc2c1c1ccccc1nc2N	CC(C)Cn1cnc2c1c1ccccc1nc2N	IMIQUIMOD	['IMIQUIMOD', '99011-02-6', 'Aldara', 'Zyclara', '1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine', '1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine', 'Beselna', '9050-31-1', '4-Amino-1-isobutyl-1H-imidazo[4,5-c]quinoline', 'R 837', 'Zartra', '1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine', 'Imiquimod acetate', '4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline', 'R-837', 'S-26308', 'TMX-101', 'Imiquimodum', '(Hydroxypropyl)methyl cellulose phthalate', 'C14H16N4', 'UNII-P1QW714R7M', 'MFCD00866946', 'S26308', '1-(2-Methylpropyl)-1H-imidazole[4,5-c]quinoline-4-amine', 'NSC-369100', 'NSC-759651', 'P1QW714R7M', 'DTXSID7041047', 'CHEBI:36704', 'HSDB 8129', 'TMX 101', 'CHEMBL1282', '1-isobutylimidazo[4,5-c]quinolin-4-amine', '1H-Imidazo(4,5-c)quinolin-4-amine, 1-(2-methylpropyl)-', '1H-Imidazo[4,5-c]quinolin-4-amine, 1-(2-methylpropyl)-', 'DTXCID5021047', '1-isobutyl-1H-imidazo(4,5-c)quinolin-4-amine', 'NSC369100', 'NSC 369100', 'NSC 741062', 'NSC 759651', 'NCGC00070736-02', 'IMIQUIMOD (MART.)', 'IMIQUIMOD [MART.]', 'IMIQUIMOD (USP-RS)', 'IMIQUIMOD [USP-RS]', 'IMIQUIMOD (USP MONOGRAPH)', 'IMIQUIMOD [USP MONOGRAPH]', 'Aldara (TN)', 'CAS-99011-02-6', 'S 26308', 'SR-01000611320', '1-(2-methylpropyl)-1H-imidazo(4,5-c)quinolin-4-amine', 'Imiquimod [USAN:INN:BAN]', 'Vyloma', 'MTD-39', 'Imiquimod,(S)', 'Imiquimod- Bio-X', '6T0', 'Zyclara (TN)', 'DZ-2636', 'R837', 'IMIQUIMOD [INN]', 'IMIQUIMOD [JAN]', 'IMIQUIMOD [MI]', 'IMIQUIMOD [USAN]', 'IMIQUIMOD [VANDF]', 'Cellulose, hydrogen 1,2-benzenedicarboxylate, 2-hydroxypropyl methyl ether', 'IMIQUIMOD [WHO-DD]', 'Imiquimod (JAN/USP/INN)', 'SCHEMBL26136', 'IMIQUIMOD [EMA EPAR]', 'MLS000083577', 'BIDD:GT0859', 'GTPL5003', 'IMIQUIMOD [ORANGE BOOK]', 'D06BB10', 'DOUYETYNHWVLEO-UHFFFAOYSA-N', 'HMS2090M14', 'HMS2232G07', 'HMS3373B13', 'HMS3715N19', 'HMS3747A13', 'Pharmakon1600-01502351', 'BCP05151', 'HY-B0180', 'Tox21_110985', 'AC-529', 'BDBM50240849', 'HB3109', 'NSC741062', 'NSC759651', 'NSC811538', 's1211', 'Imiquimod - CAS 99011-02-6', 'Imiquimod, >=98% (HPLC), solid', 'AKOS005507352', 'Tox21_110985_1', '1H-Imidazo[4, 1-(2-methylpropyl)-', 'CCG-208015', 'CS-2058', 'DB00724', 'KS-5218', 'NSC-811538', 'YH44175', 'Imiquimod 100 microg/mL in Acetonitrile', 'NCGC00070736-03', 'NCGC00070736-04', 'BI164576', 'SMR000048307', 'SY017571', 'FT-0602727', 'I0747', 'NS00006714', 'D02500', '1-isobutyl-1H-imidazo [4,5-c]quinolin-4-amine', '1-isobutyl-1H-imidazo[4,5-c]quinoline-4-amine', 'AB00399298-05', 'AB00399298-06', 'AB00399298-07', 'AB00399298_08', 'AB00399298_09', 'EN300-6477856', '1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-ylamine', 'A845945', 'Q423417', '1-(2-methylpropyl)-4-imidazo[4,5-c]quinolinamine', 'SR-01000611320-2', 'SR-01000611320-3', 'BRD-K26657438-001-01-2', 'BRD-K26657438-001-13-7', '1-(2-methylpropyl)-1Himidazo[4,5-c]quinolin-4-amine', '4-Amino-1-(2-methylpropyl)-1H-imidazo(4,5-c)quinoline', 'Z2588038940', '1-(2-methylpropyl)-1H-imidazo[4,5-c]-quinolin-4-amine', 'Imiquimod, United States Pharmacopeia (USP) Reference Standard', 'Imiquimod - Aldara', '(non-labelled)Imiquimod-d9', 'BBL010772', 'STK583860', '99011-78-6', 'Imiquimod (hydrochloride)', 'Imiquimod hydrochloride', 'Imiquimod HCl', '1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine;hydrochloride', '1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-amine hydrochloride', 'SCHEMBL1301796', 'HY-B0180A', 'CCG-213127', 'CS-2059', 'MS-23937', 'F84997', '1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-aminehydrochloride', '1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine hydrochloride', 'R 837 (hydrochloride)', 'IMIQUIMOD', 'Imiquimod (hydrochloride)', '99011-78-6']	240.137497	1.58525	positive	mcebio	pluskal_mce_1D3_D14_id
GUXHBMASAHGULD-SEYHBJAFSA-N	GUXHBMASAHGULD	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	demeclocycline	['demeclocycline', 'Demethylchlortetracycline', '127-33-3', 'DMCT', 'Ledermycin', 'Demethylchlortetracyclin', '6-Demethyl-7-chlorotetracycline', '7-Chloro-6-demethyltetracycline', 'Demeclociclina', 'Demeclocyclinum', 'Demethylchlorotetracycline', 'Demethylchlortetracyclinum', '6-Demethylchlorotetracycline', 'Tri-demethylchlortetracycline', 'Mexocine', '6-Demethylchlortetracycline', 'DMCTC', 'Demeclocyclinum [INN-Latin]', 'Demeclociclina [INN-Spanish]', 'Novotriclina', 'Demeclor', 'Demetraclin', 'Diuciclin', 'Perciclina', 'Sumaclina', 'Deganol', 'DMCT (antibiotic)', 'Demethylchlortetracycline base', '5R5W9ICI6O', '6-Demethyl-7-chlortetracycline', 'CHEBI:4392', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '127-33-3 (free base)', 'Chlortetracycline, 6-demethyl-', '(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'Tetracycline, 7-chloro-6-demethyl-', 'RP 10192', '[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'Demeclocycline [USAN:BAN]', 'Demethylchlortetracycline (JAN)', 'DEMETHYLCHLORTETRACYCLINE [JAN]', '6-Demetil-7-clorotetraciclina', 'HSDB 3051', 'Methylchlorotetracycline', 'EINECS 204-834-8', 'UNII-5R5W9ICI6O', '6-Demetil-7-clorotetraciclina [Italian]', 'Demeclocycline [USP:INN:BAN]', 'Demeclocycline (USP)', 'Spectrum_000896', 'Prestwick0_000753', 'Prestwick1_000753', 'Prestwick2_000753', 'Prestwick3_000753', 'Spectrum2_001132', 'Spectrum3_000378', 'Spectrum4_000313', 'Spectrum5_000831', 'DEMECLOCYCLINE [MI]', 'SCHEMBL3252', 'CHEMBL1591', 'DEMECLOCYCLINE [INN]', 'Lopac0_000421', 'BSPBio_000766', 'BSPBio_002135', 'DEMECLOCYCLINE [HSDB]', 'KBioGR_000926', 'KBioSS_001376', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-', 'DEMECLOCYCLINE [VANDF]', 'DivK1c_000863', 'SCHEMBL516084', 'SPBio_001023', 'SPBio_002705', 'DEMECLOCYCLINE [MART.]', 'BPBio1_000844', 'DEMECLOCYCLINE [WHO-DD]', 'DTXSID1022893', 'SCHEMBL13169106', 'SCHEMBL17710674', 'SCHEMBL23723072', 'GTPL10905', 'KBio1_000863', 'KBio2_001376', 'KBio2_003944', 'KBio2_006512', 'KBio3_001355', 'NINDS_000863', '2-NAPHTHACENECARBOXAMIDE, 7-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-', 'RKL10089', 'DEMECLOCYCLINE [USP MONOGRAPH]', 'AKOS040740988', 'CCG-204513', 'DB00618', 'SDCCGSBI-0050406.P005', 'IDI1_000863', 'SMP1_000091', '1,3,5-BENZENETRISULFONYLCHLORIDE', 'NCGC00162149-02', 'NCGC00162149-03', 'NCGC00162149-04', 'NCGC00162149-06', 'NCGC00162149-10', 'NCGC00162149-14', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-', 'SBI-0050406.P004', 'HY-121268', 'CS-0081339', 'NS00011893', 'D03680', 'AB00053449_04', 'EN300-37299894', 'SR-01000000066', 'J-005483', 'Q2736402', 'SR-01000000066-4', 'CHLORTETRACYCLINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', '(4S,4As,5as,6s,12as)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,3,12-trione', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '1165453-98-4', '7-Chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxylic acid amide', 'Declomycin', 'Clortetrin', '64-73-3', 'Demeclocycline (hydrochloride)', 'DEMECLOCYCLINE HYDROCHLORIDE', 'Demeclocycline HCL', 'Detravis', 'Demethylchlortetracycline hydrochloride', '7-Chloro-6-demethyltetracycline hydrochloride', 'Declostatin', '7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride', '6-Demethyl-7-chlorotetracycline hydrochloride', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride', 'Elkamicina', 'NSC-756708', 'MLS000028422', '29O079NTYT', 'DTXSID0045252', 'CHEBI:59725', '64-73-3 (HCl)', 'Ledermicina', 'Ledermycine', 'Veraciclina', 'Demeplus', 'Detracin', 'SMR000058439', 'Declomycin hydrochloride', 'DTXCID8025252', 'Demetraciclina', 'Demethylchlorotetracycline hydrochloride', 'Demeclocycline hydrochloride hydrate', 'SR-01000075825', 'EINECS 200-592-2', 'MFCD00082371', 'UNII-29O079NTYT', 'Demeclocycline hydrochloride (internal use)', 'Declomycin (TN)', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride', 'Prestwick_235', 'Demeclocycline hydrochloride [USP:BAN]', 'Opera_ID_242', 'CAS-64-73-3', 'NCGC00016290-01', 'EC 200-592-2', 'SCHEMBL41286', 'MLS001076091', 'MLS001333687', 'SPECTRUM1500226', 'CHEMBL1200474', 'HMS1570G08', 'HMS1920C20', 'Pharmakon1600-01500226', 'Demeclocycline hydrochloride (USP)', '(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride', 'REGID_for_CID_54686764', 'Tox21_110354', 'Tox21_500421', 'NSC756708', 's4279', 'AKOS015965080', 'Tox21_110354_1', 'CCG-212562', 'LP00421', 'NSC 756708', 'DEMECLOCYCLINE HYDROCHLORIDE [MI]', 'NCGC00162149-07', 'NCGC00261106-01', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, monohydrochloride, (4S,4aS,5aS,6S,12aS)-', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, monohydrochloride, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-', 'HY-17560', 'DEMECLOCYCLINE HYDROCHLORIDE [MART.]', 'DEMECLOCYCLINE HYDROCHLORIDE [VANDF]', 'DEMECLOCYCLINE HYDROCHLORIDE [USP-RS]', 'DEMECLOCYCLINE HYDROCHLORIDE [WHO-DD]', 'EU-0100421', 'Demethylchlortetracycline hydrochloride (JP17)', 'D 6140', 'D00290', 'W16711', 'EN300-7480863', 'A867835', 'DEMECLOCYCLINE HYDROCHLORIDE [EP MONOGRAPH]', 'DEMECLOCYCLINE HYDROCHLORIDE [ORANGE BOOK]', 'DEMECLOCYCLINE HYDROCHLORIDE [USP MONOGRAPH]', 'DEMETHYLCHLORTETRACYCLINE HYDROCHLORIDE [JAN]', 'SR-01000075825-1', 'SR-01000075825-5', 'W-109265', 'Demeclocycline hydrochloride, >=90% (HPLC), powder', 'Q27887536', 'Z2235802217', 'Demeclocycline hydrochloride, Antibiotic for Culture Media Use Only', 'Demeclocycline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Demeclocycline for system suitability, EuropePharmacopoeia (EP) Reference Standard', 'Demeclocycline HCl, Pharmaceutical Secondary Standard; Certified Reference Material', 'Demeclocycline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide,hydrochloride', '(4S,4AS,5AS,6S,12AS)-7-CHLORO-4-(DIMETHYLAMINO)-3,6,10,12,12A-PENTAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE HCL', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamidehydrochloride', '[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide hydrochloride', '2-NAPHTHACENECARBOXAMIDE, 7-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-1,11-DIOXO-, MONOHYDROCHLORIDE, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aS,6S,12aS)-', 'demeclocycline', 'Demeclocycline (hydrochloride)', '64-73-3']	464.098643	-0.4635299999999989	both	mcebio	pluskal_mce_1D3_D14_id
KZNIFHPLKGYRTM-UHFFFAOYSA-N	KZNIFHPLKGYRTM	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	apigenin	"['apigenin', '520-36-5', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one', 'Versulin', 'Apigenol', 'Chamomile', ""4',5,7-Trihydroxyflavone"", 'Spigenin', 'Apigenine', 'C.I. Natural Yellow 1', 'Pelargidenon 1449', ""5,7,4'-Trihydroxyflavone"", '5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '2-(p-Hydroxyphenyl)-5,7-dihydroxychromone', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-', 'NSC 83244', 'UCCF 031', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone', 'CCRIS 3789', ""FLAVONE, 4',5,7-TRIHYDROXY-"", 'CHEBI:18388', '8002-66-2', 'EINECS 208-292-3', 'MFCD00006831', 'NSC-83244', 'UNII-7V515PI7F6', 'APEGENIN', 'BRN 0262620', 'Chamomile oil, german', 'DTXSID6022391', 'HSDB 7573', '7V515PI7F6', 'CHEMBL28', 'PELARGIDENON-1449', 'CI NATURAL YELLOW 1', 'DTXCID902391', 'UCCF-031', '5-18-04-00574 (Beilstein Handbook Reference)', 'NSC83244', 'CAS-520-36-5', 'LY-080400', ""4',5,7-Trihydroxyflavone;Apigenol;C.I. Natural Yellow 1"", 'SMR000326850', '4&prime;,5,7-Trihydroxyflavone', 'SR-01000075663', 'Pelargidenone', '4der', '4dgm', '4hkk', 'Naringenin, 18', ""5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;     4',5,7-Trihydroxyflavone; Pelargidenon 1449;"", 'Prestwick_719', 'Apigenin, 13', 'ACACETIN_met001', 'Tocris-1227', '3cf9', 'ST056301', 'APIGENIN [HSDB]', 'APIGENIN [INCI]', ""4',7-Trihydroxyflavone"", 'APIGENIN [MI]', 'BiomolKI_000078', 'Prestwick0_000414', 'Prestwick1_000414', 'Prestwick2_000414', 'Prestwick3_000414', 'Spectrum2_000428', 'Spectrum3_001882', 'Spectrum4_001999', 'Lopac-A-3145', 'APIGENIN [USP-RS]', 'APIGENIN [WHO-DD]', 'BiomolKI2_000082', '4,5, 7-Trihydroxyflavone', 'Lopac0_000065', 'Oprea1_622293', 'SCHEMBL19428', ""4',5,7-trihydroxy-Flavone"", 'Apigenin, analytical standard', 'BSPBio_000368', 'BSPBio_003384', 'KBioGR_002565', 'SPECTRUM200846', 'MLS000697626', 'MLS000859991', 'MLS001074874', 'MLS006011839', 'BIDD:ER0135', 'DivK1c_000798', 'SCHEMBL222227', 'SPBio_000416', 'SPBio_002307', 'ghl.PD_Mitscher_leg0.1194', 'BDBM7458', 'BPBio1_000406', 'GTPL4136', 'MEGxp0_000176', 'ACon1_002450', 'cid_5280443', 'HMS502H20', 'KBio1_000798', 'KBio3_002887', 'NINDS_000798', 'Bio1_000376', 'Bio1_000865', 'Bio1_001354', 'HMS1569C10', 'HMS1922P22', 'HMS2096C10', 'HMS2230D17', 'HMS3260M11', 'HMS3267D21', 'HMS3373B18', 'HMS3412A08', 'HMS3561P09', 'HMS3655D18', 'HMS3676A08', 'HMS3866D03', 'Apigenin, >=95.0% (HPLC)', 'BCP28288', 'HY-N1201', 'Tox21_201542', 'Tox21_302884', 'Tox21_500065', ""Apigenin; 4',5,7-Trihydroxyflavone"", 'BBL010499', 'CCG-40061', 'HB0117', 'HSCI1_000221', 'LMPK12110005', 'NSC815095', 's2262', 'STK801630', 'ZB1873', 'AKOS002140699', 'AC-8011', 'CS-5432', 'DB07352', 'LP00065', 'ND-9076', 'NSC-815095', 'SDCCGMLS-0066379.P001', 'SDCCGSBI-0050053.P003', 'IDI1_000798', 'SMP2_000338', 'Apigenin, >=97% (TLC), from citrus', 'NCGC00015049-01', 'NCGC00015049-02', 'NCGC00015049-03', 'NCGC00015049-04', 'NCGC00015049-05', 'NCGC00015049-06', 'NCGC00015049-07', 'NCGC00015049-08', 'NCGC00015049-09', 'NCGC00015049-10', 'NCGC00015049-11', 'NCGC00015049-12', 'NCGC00015049-13', 'NCGC00015049-14', 'NCGC00015049-15', 'NCGC00015049-16', 'NCGC00015049-18', 'NCGC00015049-22', 'NCGC00015049-28', 'NCGC00025057-01', 'NCGC00025057-02', 'NCGC00025057-03', 'NCGC00025057-04', 'NCGC00025057-05', 'NCGC00025057-06', 'NCGC00025057-07', 'NCGC00025057-08', 'NCGC00025057-09', 'NCGC00169835-01', 'NCGC00169835-02', 'NCGC00169835-03', 'NCGC00256419-01', 'NCGC00259092-01', 'NCGC00260750-01', 'LY080400', 'NCI60_041830', 'SY005957', 'TS-00897', 'APIGENIN (CONSTITUENT OF CHAMOMILE)', 'EU-0100065', 'NS00007770', 'SW196866-2', 'A 3145', 'C01477', 'K00045', 'M01289', 'O11338', 'Apigenin 100 microg/mL in Acetonitrile:Methanol', 'Apigenin, >=97% (TLC), from parsley, powder', 'Biochem Biophys Res Comm 212: 767 (1997)', 'EN300-7382221', '5,7-dihydroxy-2-(4-hydroxyphenyl)-chromen-4-one', 'A828903', 'APIGENIN (CONSTITUENT OF CHAMOMILE) [DSC]', 'Apigenin, primary pharmaceutical reference standard', 'Q424567', '2-(P-HYDROXYPHENYL)-5,7-DIHYDROXY-CHROMONE', 'Q-100586', 'Q-200822', 'SR-01000075663-1', 'SR-01000075663-3', 'SR-01000075663-7', 'SR-01000075663-8', 'BRD-K01493881-001-10-4', 'BRD-K01493881-001-17-9', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one #', 'Z1741982550', '4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxyphenyl)-', 'D50A2D8A-6D8B-4708-B21E-2DE9580D033F', 'Apigenin, United States Pharmacopeia (USP) Reference Standard', '4H-1BENZOPYRAN-4-ONE,5,7-DIHYDROXY-2-(4-HYDROXY-PHENYL)-', 'Chamomile Powder', ""4',5,7-Trihydroxyflavone, 97%"", 'LY 080400', 'FT-0622445', 'FT-0623582', 'FT-0662251', '4 inverted exclamation mark ,5,7-trihydroxyflavone', ""4',5,7-Trihydroxyflavone; Apigenol; C.I. Natural Yellow 1"", 'apigenin', 'Apigenin', '520-36-5']"	270.052823	1.2810199999999996	both	mcebio	pluskal_mce_1D3_D14_id
IZPMWFSVTDOCDI-HAVVHWLPSA-N	IZPMWFSVTDOCDI	O=C(O)c1ccc(N2N=C(Cc3ccccc3)C(=Cc3ccc(-c4ccccc4F)o3)C2=O)cc1	O=C(O)c1ccc(N2N=C(Cc3ccccc3)/C(=C\c3ccc(-c4ccccc4F)o3)C2=O)cc1	916232-21-8	['916232-21-8', 'GS-143', '4-(3-benzyl-4-{[5-(2-fluorophenyl)furan-2-yl]methylidene}-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid', 'GS 143', 'GS143', '4-[4-[[5-(2-Fluorophenyl)-2-furanyl]methylene]-4,5-dihydro-5-oxo-3-(phenylmethyl)-1H-pyrazol-1-yl]benzoic acid', '4-(3-Benzyl-4-([5-(2-fluorophenyl)furan-2-yl]methylidene)-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)benzoic acid', 'CHEMBL4303714', 'SCHEMBL23355114', 'SCHEMBL23355115', '4-[(4E)-3-benzyl-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid', 'AKOS027470237', 'BS-45546', 'HY-110261', 'CS-0033126', 'E73465', 'EN300-177369', 'Z1783090346', '916232-21-8', 'GS143', '916232-21-8']	466.132885	4.888040000000004	missing	mcebio	pluskal_mce_1D3_D14_id
MRXASGVUQJVWMP-UHFFFAOYSA-N	MRXASGVUQJVWMP	COc1ccccc1Oc1cccc(CN2CCC3(CC2)C(=O)NCN3CCc2ccccc2)c1	COc1ccccc1Oc1cccc(CN2CCC3(CC2)C(=O)NCN3CCc2ccccc2)c1	LMD-009	['LMD-009', '950195-51-4', '8-[[3-(2-Methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one', '8-{[3-(2-methoxyphenoxy)phenyl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one', 'AKOS040733608', 'MS-28727', 'HY-121885', 'CS-0083604', 'G16979', 'OS9', 'LMD-009', 'LMD-009', '950195-51-4']	471.252192	2.9574500000000006	positive	mcebio	pluskal_mce_1D3_D14_id
YEYLMQKEGSQNGZ-AWEZNQCLSA-N	YEYLMQKEGSQNGZ	COc1cc(O)c2C(=O)CC(c3cc(O)cc(O)c3)Oc2c1	COc1cc(O)c2C(=O)C[C@@H](c3cc(O)cc(O)c3)Oc2c1	Blumeatin	"['Blumeatin', '118024-26-3', 'FYN981DTL9', ""5,3',5'-Trihydroxy-7-methoxyflavanone"", 'UNII-FYN981DTL9', '(2S)-2-(3,5-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one', '4H-1-BENZOPYRAN-4-ONE, 2-(3,5-DIHYDROXYPHENYL)-2,3-DIHYDRO-5-HYDROXY-7-METHOXY-, (2S)-', '(S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxychroman-4-one', '(2S)-2-(3,5-Dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one', 'Bluemeatin', 'CHEMBL2037158', 'CHEBI:174887', 'DTXSID001318666', 'HY-N2358', 'AKOS040760103', 'AC-33994', 'MS-24356', 'CS-0022540', 'G14090', 'Blumeatin', 'Blumeatin', '118024-26-3']"	302.079038	0.09703	both	mcebio	pluskal_mce_1D3_D14_id
IRMPFYJSHJGOPE-UHFFFAOYSA-N	IRMPFYJSHJGOPE	CCCCCc1cc(O)cc(O)c1	CCCCCc1cc(O)cc(O)c1	OLIVETOL	['OLIVETOL', '500-66-3', '5-pentylbenzene-1,3-diol', '5-Pentylresorcinol', '3,5-Dihydroxyamylbenzene', '5-Pentyl-1,3-benzenediol', '5-n-Amylresorcinol', '5-n-Pentylresorcinol', '1,3-Benzenediol, 5-pentyl-', 'Resorcinol, 5-pentyl-', 'CCRIS 6084', '1,3-Dihydroxy-5-pentylbenzene', 'While Olivetol', '5-(1-pentyl)resorcinol', 'CHEBI:66960', 'MFCD00002293', '65OP0NEZ1P', 'DTXSID0025812', 'DTXCID205812', 'CAS-500-66-3', 'EINECS 207-908-8', 'UNII-65OP0NEZ1P', 'BRN 0908277', 'Olivetol (6CI)', 'Olivetol, 95%', '5-n-pentyl resorcinol', '5-pentyl-benzene-1,3-diol', 'SCHEMBL69517', '3-06-00-04695 (Beilstein Handbook Reference)', '5-Pentyl-1,3-benzenediol #', 'CHEMBL154533', 'Resorcinol, 5-pentyl- (8CI)', 'AMY15297', 'BCP05148', 'Tox21_202349', 'Tox21_303332', 'BDBM50555907', 'FD7124', 'LMPK15030008', 's5119', 'AKOS015843209', '1,3-Benzenediol, 5-pentyl- (9CI)', 'CCG-266434', 'CS-W008364', 'GS-0903', 'HY-W008364', 'SMP1_000226', 'NCGC00091140-01', 'NCGC00091140-02', 'NCGC00257098-01', 'NCGC00259898-01', 'AC-26318', 'SY104495', 'DB-007795', 'NS00031996', '5-n-Pentylresorcinol;5-Pentyl-1,3-benzenediol', 'A827958', 'J-640255', 'J-800254', 'Q3881822', '3 pound not5-hydroxypentylbenzene', 'FT-0600424', 'FT-0673271', 'OLIVETOL', 'Olivetol', '500-66-3']	180.11503	1.85097	missing	mcebio	pluskal_mce_1D3_D14_id
PEZPMAYDXJQYRV-UHFFFAOYSA-N	PEZPMAYDXJQYRV	NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1	NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1	Pixantrone	['Pixantrone', '144510-96-3', '6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione', 'BBR 2778', 'F5SXN2KNMR', 'BBR-2778', 'Pixuvri (TN)', '144675-97-8', '6,9-Bis((2-aminoethyl)amino)benzo(g)isoquinoline-5,10-dione', '6,9-bis((2-aminoethyl)amino)benzo[g]isoquinoline-5,10-dione', '6,9-bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione', 'Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-aminoethyl)amino)-', 'Benz[g]isoquinoline-5,10-dione, 6,9-bis[(2-aminoethyl)amino]-', '6,9-Aea-biqdo', 'UNII-F5SXN2KNMR', 'Pixantrone [USAN:INN:BAN]', 'PIXANTRONE [MI]', 'PIXANTRONE [INN]', 'Pixantrone (USAN/INN)', 'PIXANTRONE [USAN]', 'PIXANTRONE [MART.]', 'SCHEMBL7825', 'Pixantrone (BBR 2778)', 'PIXANTRONE [WHO-DD]', 'CHEMBL167731', 'GTPL7544', 'BBR2778', 'DTXSID10162744', 'CHEBI:135945', 'PEZPMAYDXJQYRV-UHFFFAOYSA-N', '5,8-Bis((2-aminoethyl)amino)-2-aza-anthracene-9,10-dione', '6,9-Bis((2-aminoethyl)amino)benz(g)isoquinoline-5,10-dione', 'BCP05981', 'EX-A8131', 'AKOS005145782', 'AM84406', 'DB06193', 'SB16817', 'NCGC00274280-01', 'AC-26441', 'HY-13727', 'NS00068592', 'D05522', 'A808224', 'EN300-18707593', 'Q7199690', '6,9-bis(2-azanylethylamino)benzo[g]isoquinoline-5,10-dione', '(6,9-bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione)', '6,9-BIS[(2-AMINOETHYL)AMINO]-5H,10H-BENZO[G]ISOQUINOLINE-5,10-DIONE', 'Pixantrone dimaleate', 'FT-0673961', 'FT-0689753', 'Pixantrone (dimaleate)', 'Pixantrone maleate', 'Pixuvri', 'BBR 2778 dimaleate', 'Pixantrone dimaleate [USAN]', 'BBR-2778 dimaleate', 'Pixantrone dimaleate salt', 'P0R64C4CR9', '144675-97-8 (maleate)', 'NSC-752341', '6,9-bis((2-aminoethyl)amino)benzo[g]isoquinoline-5,10-dione dimaleate', 'Pixantrone dimaleate (USAN)', 'Pixolti', 'Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-aminoethyl)amino)-, (2Z)-2-butenedioate (1:2)', 'UNII-P0R64C4CR9', 'Pixantronedimaleate', 'Pixatrone dimaleate', '6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid', '6,9-bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione (2Z)-but-2-enedioate (1:2)', 'Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-aminoethyl)amino)-, (2Z)-2- butenedioate (1:2)', 'SCHEMBL5172928', 'CHEMBL2103844', 'BCP07678', 'PIXANTRONE MALEATE [WHO-DD]', 'HY-13727A', 'MFCD00920108', 's5059', 'AKOS025401611', 'PIXANTRONE DIMALEATE SALT [MI]', 'CCG-270037', 'CS-3287', 'NSC 752341', 'AC-22751', 'AS-74252', 'BP164036', 'D09654', 'F14530', 'Q27285970', '6,9-bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione dimaleate salt', '6,9-Bis((2-aminoethyl)amino)-benz(g)isoquinoline-5,10-dione (2Z)-2- butenedioate (1:2)', 'bis((2Z)-but-2-enedioic acid); 6,9-bis[(2-aminoethyl)amino]-5H,10H-benzo[g]isoquinoline-5,10-dione', 'Pixantrone', 'Pixantrone (dimaleate)', '144675-97-8']	325.153875	-0.3818599999999987	both	mcebio	pluskal_mce_1D3_D14_id
OWQUZNMMYNAXSL-UHFFFAOYSA-N	OWQUZNMMYNAXSL	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	diphenylpyraline	['diphenylpyraline', '147-20-6', 'Diphenylpyrilene', 'Allergen', 'Hispril', 'Diphenylpyralamine', 'Lyssipoll', 'Belfene', 'Dayfen', 'Histryl', 'Histyn', 'Mepiben', 'Neargal', '4-(Benzhydryloxy)-1-methylpiperidine', '4-(Diphenylmethoxy)-1-methylpiperidine', 'Difenilpiralina', 'AN 1041', 'Diphenylpyralinum', '1-Methyl-4-piperidyl benzhydryl ether', '4-DIPHENYLMETHOXY-1-METHYLPIPERIDINE', 'Diphenylpyraline (INN)', '4-(benzhydryloxy)-N-methylpiperidine', 'PIPERIDINE, 4-(DIPHENYLMETHOXY)-1-METHYL-', 'CHEMBL1492', 'N-Methylpiperidyl-(4)-benzhydrylaether salzsauren salze', 'P 253', '1-methyl-4-hydroxypiperidine benzhydryl ether', 'CHEBI:59788', '33361OE3AV', '4-benzhydryloxy-1-methyl-piperidine', 'Hystryl', 'DIPHENYLPYRALINE [INN]', 'Diphenylpyraline [INN:BAN]', 'Difenilpiralina [INN-Spanish]', 'Diphenylpyralinum [INN-Latin]', '4-benzhydryloxy-1-methylpiperidine', 'NSC61825', 'NCGC00016395-01', 'CAS-132-18-3', 'EINECS 205-686-7', 'BRN 0245467', 'UNII-33361OE3AV', 'N-Methylpiperidyl-(4)-benzhydrylaether salzsauren salze [German]', 'Diafen (Salt/Mix)', 'Spectrum_001002', '4-[(diphenylmethyl)oxy]-1-methylpiperidine', 'Prestwick0_000707', 'Prestwick1_000707', 'Prestwick2_000707', 'Prestwick3_000707', 'Spectrum2_000982', 'Spectrum3_000401', 'Spectrum4_000521', 'Spectrum5_000917', 'NCIOpen2_007716', 'Oprea1_289175', 'BSPBio_000893', 'BSPBio_001922', 'DIPHENYLPYRALINE [MI]', 'KBioGR_001121', 'KBioSS_001482', '5-21-01-00053 (Beilstein Handbook Reference)', 'DivK1c_000851', 'SCHEMBL119077', 'SPBio_001043', 'SPBio_002814', 'BPBio1_000983', 'GTPL7165', 'DIPHENYLPYRALINE [VANDF]', 'DTXSID3022952', 'KBio1_000851', 'KBio2_001482', 'KBio2_004050', 'KBio2_006618', 'KBio3_001142', 'DIPHENYLPYRALINE [WHO-DD]', 'NINDS_000851', 'BDBM50241333', 'N-Methyl-4-(Benzhydryloxy)piperidine', 'AKOS015889312', 'AC-9855', 'DB01146', 'IDI1_000851', 'NCGC00016395-02', 'NCGC00016395-03', 'NCGC00178908-01', 'NCGC00178908-02', '4-(Diphenylmethoxy)-1-(methyl)piperidine', 'MS-23999', 'SBI-0051354.P003', 'HY-107431', 'AB00053461', 'CS-0028462', 'FT-0657213', 'NS00009804', 'D07862', 'AB00053461_14', 'AB00053461_15', 'A808623', 'EN300-18530977', 'L001180', 'PIPERIDINE, 4-(DIPHENYLMETHOXY)-1-METHYL', 'Q411150', 'BRD-K22936972-003-05-3', 'BRD-K22936972-003-15-2', 'diphenylpyraline', 'Diphenylpyraline', '147-20-6']	281.177964	3.777380000000002	positive	mcebio	pluskal_mce_1D3_D14_id
DFOCUWZXJBAUSQ-URLMMPGGSA-N	DFOCUWZXJBAUSQ	COc1c2cc3c(c1)CCN(C)C3Cc1ccc(cc1)Oc1c(O)ccc(c1)CC1c3c(O2)c(OC)c(OC)cc3CCN1C	COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C	BERBAMINE	"['BERBAMINE', '(+)-Berbamine', 'd-Berbamine', '478-61-5', 'Berbenine', 'V5KM4XJ0WM', 'CHEBI:3063', 'CHEMBL504323', ""Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-"", 'NSC-121842', ""6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol"", 'berbamine hydrochloride', 'NSC-369310', 'UNII-V5KM4XJ0WM', 'CCRIS 6538', 'EINECS 207-523-5', 'NSC 121842', 'BRN 0078902', 'BERBAMINE [MI]', 'BERBAMINE [WHO-DD]', 'BERBAMINE, (+)-', 'SCHEMBL19039', '2-27-00-00891 (Beilstein Handbook Reference)', 'DTXSID40963943', 'DFOCUWZXJBAUSQ-URLMMPGGSA-N', 'HY-N0714', 'TNP00325', 'BDBM50241654', 's9141', 'AKOS015896768', 'CCG-270219', 'NCGC00017375-01', 'NCGC00017375-02', 'NCGC00017375-03', 'NCGC00142548-01', ""16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-"", ""16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS-(4aR*,16aS*))-"", 'MS-30684', 'NCI60_003398', 'CS-0009732', 'NS00043460', 'C09357', 'TERT-BUTYL1,3-BENZODIOXOL-4-YLCARBAMATE', ""Berbaman-12-ol,6',7-trimethoxy-2,2'-dimethyl-"", 'SR-05000002322', 'Q4891024', 'SR-05000002322-2', 'WLN: T-T66 CNT&J C1 HO1 IO- JT66 CNT&J C1 HO1 IO1 B1R DQ COR D1- B-18-J', '6078-17-7', 'MFCD00067632', 'BERBAMINE', 'Berbamine', '478-61-5']"	608.288637	2.8318600000000007	positive	mcebio	pluskal_mce_1D3_D15_id
KRSBPLFMLHNMPU-UHFFFAOYSA-N	KRSBPLFMLHNMPU	Fc1cc(F)c(NC(=S)NCCCn2ccnc2)cc1	Fc1cc(F)c(NC(=S)NCCCn2ccnc2)cc1	IR415	"['IR415', '452967-14-5', '1-[3-(1-Imidazolyl)propyl]-3-(2,4-difluorophenyl)thiourea', ""N-(2,4-difluorophenyl)-N'-[3-(1H-imidazol-1-yl)propyl]thiourea"", 'CDS1_000717', 'Maybridge1_005469', 'DivK1c_001757', 'HMS557A13', '1-(2,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea', 'MFCD00238878', 'AKOS040733459', 'MS-24248', 'SY264945', 'HY-116999', 'CS-0066972', 'NS00016629', 'G12542', 'IR415', 'IR415', '452967-14-5']"	296.090724	2.1573900000000004	both	mcebio	pluskal_mce_1D3_D15_id
KTEXNACQROZXEV-PVLRGYAZSA-N	KTEXNACQROZXEV	C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21	C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12	parthenolide	"['parthenolide', '20554-84-1', '(-)-Parthenolide', 'MFCD00134592', 'CHEBI:7939', 'CHEMBL465158', 'NSC-157035', '(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one', '(1S,2R,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one', '2RDB26I5ZB', '4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone', '29552-41-8', 'partenolide', 'Prestwick2_000550', 'Prestwick3_000550', 'PARTHENOLIDE [MI]', 'Epitope ID:115014', 'PARTHENOLIDE [INCI]', 'SCHEMBL8220', 'BSPBio_000599', 'BSPBio_001308', 'MLS002153872', 'PARTHENOLIDE [USP-RS]', 'PARTHENOLIDE [WHO-DD]', 'BPBio1_000659', 'parthenolide-(alternate-stereo)', 'SCHEMBL13367522', 'BCBcMAP01_000041', 'GTPL12428', 'Parthenolide, >=98% (HPLC)', 'KTEXNACQROZXEV-PVLRGYAZSA-N', 'HMS1361B10', 'HMS1569N21', 'HMS1791B10', 'HMS1989B10', 'HMS2096N21', 'HMS3402B10', 'HMS3713N21', ""(3aS,9aR,10aR,10bS,E)-6,9a-dimethyl-3-methylene-3a,4,5,8,9,9a,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-2(3H)-one"", 'BCP10404', 'EX-A5460', 'HY-N0141', 'PTL', 'BDBM50552137', 'AKOS016010226', 'CCG-208244', 'CS-1919', 'IDI1_033778', 'NCGC00163415-01', 'NCGC00163415-04', 'AS-17479', 'SMR001233226', 'AB00513860', 'EN300-21037378', 'PARTHENOLIDE (CONSTITUENT OF FEVERFEW) [DSC]', 'Q-100253', '(-)-Parthenolide; NSC-157035; NSC 157035; NSC157035', 'Parthenolide, United States Pharmacopeia (USP) Reference Standard', '(1AR,4E,7AS,10AS,10BS)-2,3,6,7,7A,8,10A,10B-OCTAHYDRO-1A,5-DIMETHYL-8-METHYLENEOXIRENO(9,10)CYCLODECA(1,2-B)FURAN-9(1AH)-ONE', '(1S,2R,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0,2,4]tetradec-7-en-13-one', '4,5.ALPHA.-EPOXY-6.BETA.-HYDROXY-GERMACRA-1(10),11(13)-DIEN-12-OIC ACID .GAMMA.-LACTONE', '(3aS,10R,11R,11aS,6E)-3-Methylene-6,10-dimethyl-10,11-epoxy-1-oxa-2,3,3a,4,5,8,9,10,11,11a-decahydro-1H-cyclopentacyclodecene-2-one', 'parthenolide', 'Parthenolide', '20554-84-1']"	248.141244	2.7620000000000013	missing	mcebio	pluskal_mce_1D3_D15_id
YAADMLWHGMUGQL-VOTSOKGWSA-N	YAADMLWHGMUGQL	O=C(O)CNC(=O)C=Cc1ccccc1	O=C(O)CNC(=O)/C=C/c1ccccc1	Cinnamoylglycine	['Cinnamoylglycine', '16534-24-0', 'N-Cinnamoylglycine', '2-Cinnamamidoacetic acid', 'N-Cinnamylglycine', '2-(3-phenylprop-2-enamido)acetic acid', 'Glycine, N-(1-oxo-3-phenyl-2-propen-1-yl)-', '2-(3-Phenylacrylamido)acetic acid', '62430-40-4', '2-[(2E)-3-phenylprop-2-enamido]acetic acid', '2-[[(E)-3-phenylprop-2-enoyl]amino]acetic acid', 'CHEBI:68616', 'N-[(2E)-3-phenylprop-2-enoyl]glycine', 'N-(1-oxo-3-phenyl-2-propenyl)-Glycine', 'Glycine, N-(1-oxo-3-phenyl-2-propenyl)-', 'N-(1-oxo-3-phenyl-2-propen-1-yl)-Glycine', 'Cinnamoyl glycine', 'Glycine,N-(1-oxo-3-phenyl-2-propen-1-yl)-', 'N-cinnamoyl-Glycine', '2-Cinnamamidoaceticacid', 'Glycine, N-cinnamoyl-', 'TT6N774HDR', 'Glycine, N-cinnamoyl-, E-', 'CHEMBL456606', 'SCHEMBL1558162', 'SCHEMBL9309519', 'HMS1447M06', 'CS-M1704', 'MFCD00136326', 'STL363041', 'AKOS000203043', 'CCG-245338', 'IDI1_017289', 'CS-13471', 'HY-77641', 'N-(1-Oxo-3-phenyl-2-propen-1-yl)glycine', 'NS00014800', 'EN300-10753', 'AB00082962-01', 'EN300-1448663', 'N-Cinnamoylglycine, analytical reference material', 'Glycine, N-[(2E)-1-oxo-3-phenyl-2-propenyl]-', 'N-[(2E)-1-Oxo-3-phenyl-2-propen-1-yl]glycine', 'Glycine, N-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-', 'Q27137048', 'Z56883153', 'ECED132A-EF7F-427F-A985-F27822E561C9', 'C551E21D-9A7D-40AE-83A5-11794CD47554', 'N-(2-Hydroxy-2-oxoethyl)-3-phenylpropenamide', 'Cinnamoylglycine', 'Cinnamoylglycine', '16534-24-0']	205.073893	0.8458899999999998	negative	mcebio	pluskal_mce_1D3_D15_id
JUSVAUWJLCQPHI-UHFFFAOYSA-N	JUSVAUWJLCQPHI	CC1(C)OB(O)c2c1ccc(NC(=O)c1c(Cl)cc(-n3cccn3)cc1)c2	CC1(C)OB(O)c2c1ccc(NC(=O)c1c(Cl)cc(-n3cccn3)cc1)c2	AN7973	['AN7973', '1620899-32-2', '2-Chloro-N-(1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)-4-(1H-pyrazol-1-yl)benzamide', 'SCHEMBL15937392', 'GS3979', 'AKOS040740699', 'AT28707', '2-chloro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-ylbenzamide', 'MS-26258', 'HY-128337', 'CS-0099022', 'AN7973', 'AN7973', '1620899-32-2']	381.105149	2.05076	both	mcebio	pluskal_mce_1D3_D15_id
MBWXNTAXLNYFJB-NKFFZRIASA-N	MBWXNTAXLNYFJB	CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C	CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O	Phylloquinone	"['Phylloquinone', 'Vitamin K1', 'phytonadione', '84-80-0', 'Phytomenadione', 'Phytylmenadione', '3-Phytylmenadione', 'Aquamephyton', 'Phyllochinon', 'Konakion', 'Mephyton', 'Monodion', 'Synthex P', '2-Methyl-3-phytyl-1,4-naphthoquinone', 'Mono-Kay', 'Fitomenadiona', 'Phyllochinonum', 'Phytomenadionum', 'Phytonadionum', 'trans-Phylloquinone', 'Kinadion', 'VitaminK1', 'Combinal K1', 'Kativ N', 'alpha-Phylloquinone', 'K-Ject', 'Aqua mephyton', 'Antihemorrhagic vitamin', 'Vitamin K 1', '79083-00-4', 'Fitomenadione', 'Aqua-Mephytin', 'Phythyl-menadion', 'Kephton', '2-Methyl-3-phytyl-1,4-naphthochinon', ""2',3'-trans-Vitamin K1"", '11104-38-4', 'CHEBI:18067', 'Phylloquinone e-form', 'VITAMIN K', 'Vitamin K1(20)', 'DTXSID8023472', '2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione', '2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione', 'NSC 270681', 'NSC-270681', 'S5Z3U87QHF', '1,4-Naphthoquinone, 2-methyl-3-phytyl-', '1,4-Naphthalenedione,2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-', '2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione', 'DTXCID003472', 'MLF3D1712D', 'Phytonadione, (E)-(+/-)-', 'MFCD00214063', '1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, (R-(R*,R*-(E)))-', '2-Methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione', 'Orakay', '1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-', '2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone', '2-Methyl-3-phythyl-1,4-naphthochinon', 'CAS-84-80-0', 'rel-2-Methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione', 'Phytonadione, K1', '1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, [R-[R*,R*-(E)]]-', '2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione', 'Phyllochinon [German]', 'Fitomenadione [DCIT]', 'Vitamin K1 (VAN)', 'Phytonadione [USP:JAN]', 'UNII-S5Z3U87QHF', 'Fitomenadiona [INN-Spanish]', 'Phytomenadionum [INN-Latin]', 'Kanavit', 'Neokay', 'a-Phylloquinone', 'Konakion mm', 'NSC270681', 'vitaminum k1', '2-Methyl-3-((2E)-3,7,11,15-tetramethyl-2-hexadecenyl)naphthoquinone', 'Konakion mm paed', 'HSDB 3162', '(E)-phytonadione', '2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione', '2-methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione', 'NCGC00159423-02', 'EINECS 201-564-2', 'EINECS 234-330-3', 'EINECS 279-052-3', 'Vitamin K1 (contains up to 20% cis isomer)', 'vitamin K1, 11', 'Vitamin K1 (generic)', 'Vitamin K1 ,(S)', 'VEDA-K1', 'VETA-K1', 'PHYTONADIONE [JAN]', '98%(sum of Cis-trans)', '2-Methyl-3-phytyl-1,4-naphthochinon [German]', 'phylloquinone;2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE', 'Phylloquinone;Phytomenadione', 'SCHEMBL3882', ""2',3'-trans-phylloquinone"", 'Vitamin K1 (Phylloquinone)', 'Vitamin K1, viscous liquid', 'CHEMBL1550', 'UNII-MLF3D1712D', '5VET002 Veta K-1', 'PHYTONADIONE, (E)-', 'PHYLLOQUINONE, (E)-', 'MLS001074732', 'PHYTONADIONEPHYTONADIONE', 'BIDD:GT0793', 'PHYTOMENADIONE, (E)-', 'PHYTONADIONE (USP-RS)', 'SCHEMBL351365', 'PHYTOMENADIONE (MART.)', '2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone #', '-2-enyl)naphthalene-1,4-dione', 'BDBM24782', 'B02BA01', '[r-[r*,R*-(E)]]-2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-napthalenedione', '[r-[r*,R*-(E)]]-2-Methyl-3-(3-7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione', 'PHYLLOQUINONE E-FORM [MI]', 'HMS2094G09', 'HMS2270J10', 'Pharmakon1600-01505485', 'HY-N0684', 'PHYTOMENADIONE (EP IMPURITY)', 'PHYTONADIONE (USP MONOGRAPH)', 'Tox21_111655', 'BDBM50553259', 'LMPR02030028', 'NSC760373', 's4698', '2-Methyl-3-phytyl-1,4-napthoquinone', 'AKOS015841892', 'Tox21_111655_1', 'A034SE7857', 'CCG-213568', 'CS-6376', 'DB01022', 'NSC-760373', '(R*,R*-(E))-(1)-2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone', 'NCGC00159423-03', 'Phylloquinone (K1), analytical standard', 'AC-34846', 'AS-13734', 'SMR000112043', 'SBI-0206926.P001', 'trans-Phytomenadione 100 microg/mL in Ethanol', 'AB00698065_04', 'A840928', 'EN300-22411510', 'Q186093', 'SR-05000001941', 'C31H46O2 (2-methyl-3-phytyl-1,4-naphthoquinone)', 'Q-201934', 'SR-05000001941-1', 'W-108488', 'Z2568644345', '2-methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec', '84C51B31-3CE2-476B-BE66-A84BDD46A513', 'VITAMIN K1; 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE', 'Phytomenadione, European Pharmacopoeia (EP) Reference Standard', 'Phytonadione, United States Pharmacopeia (USP) Reference Standard', '2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalened- ione', 'Vitamin K1, BioXtra, >=99.0% (sum of isomers, HPLC), mixtur of isomers', '1,4-Naphthalenedione, 2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl)-', '1,4-Naphthalenedione, 2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl)-', '2-Methyl-3-((2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-naphthoquinone', 'Phytonadione, Pharmaceutical Secondary Standard; Certified Reference Material', '1,4-NAPHTHALENEDIONE, 2-METHYL-3-((2E,7R,11R)-3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-YL)-, REL-', '2-METHYL-3-((2E,7R,11R)-3,7,11,15-TETRAMETHYL-2-HEXADECENYL)-1,4-NAPHTHALENEDIONE', '2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;Vitamin K1', 'MIXTURE OF THE TRANS (E) AND CIS (Z) ISOMERS CONTAINING NOT LESS THAN 75% OF TRANS-PHYTOMENADIONE', 'trans-Phytomenadione', 'Phylloquinone; Phytomenadione', 'Phylloquinone', 'Vitamin K1', '84-80-0']"	450.349781	9.048180000000002	missing	mcebio	pluskal_mce_1D3_D15_id
MVFYXXNAFZRZAM-RGCYKPLRSA-N	MVFYXXNAFZRZAM	O=C(O)Cc1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1	O=C(O)Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1	PHASEOLOIDIN	['PHASEOLOIDIN', '118555-82-1', '2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid', '(5-HYDROXY-2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)ACETIC ACID', 'CHEMBL2235399', 'DTXSID701347824', 'HY-N7400', 's3240', 'AKOS040758809', 'AC-31927', 'MS-24951', 'CS-0119432', 'E80645', '[2-(beta-D-Glucopyranosyloxy)-5-hydroxyphenyl]acetic acid', '2-(5-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acetic acid', 'J3.543.415A', '5-Hydroxy-2-(beta-D-glucopyranosyloxy)phenylacetic acid', 'PHASEOLOIDIN', 'Phaseoloidin', '118555-82-1']	330.095082	-2.7815299999999983	negative	mcebio	pluskal_mce_1D3_D15_id
CBQGYUDMJHNJBX-RTBURBONSA-N	CBQGYUDMJHNJBX	CCOc1ccccc1OC(c1ccccc1)C1CNCCO1	CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1	Reboxetine	['Reboxetine', '71620-89-8', '98769-81-4', 'Reboxetine [INN]', '105017-38-7', 'Norebox', '(2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine', '947S0YZ36I', 'Reboxetine (INN)', '(2r)-2-[(R)-(2-Ethoxyphenoxy)(Phenyl)methyl]morpholine', 'Reboxitine', 'Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-', '(R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morpholine', 'Morpholine, 2-((R)-(2-ethoxyphenoxy)phenylmethyl)-, (2R)-rel-', 'Reboxetine [INN:BAN]', 'UNII-947S0YZ36I', 'R,R-reboxetine', 'Reboxe- tine', 'HSDB 7701', 'Edronax (TN)', '(R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morpholine methanesulfonate', '2-[(2-ethoxyphenoxy)-phenyl-methyl]morpholine', 'Morpholine, 2-[(2-ethoxyphenoxy)phenylmethyl]-, (R*,R*)-', 'REBOXETINE [MI]', 'REBOXETINE [HSDB]', 'REBOXETINE [VANDF]', '(R,R)-(-)-Reboxetine', 'REBOXETINE [WHO-DD]', 'SCHEMBL34533', 'CHEMBL383921', 'DTXSID1048257', 'CHEBI:135342', 'BDBM388642', 'DTXSID401315414', 'BCP12060', 'AKOS015966368', 'DB00234', 'AS-56251', 'HY-14560', 'US9944618, Compound ID No. 178', 'CS-0003444', 'D08472', 'D95753', 'AB00920697_06', 'A837261', 'EN300-19659906', '(+/-)-(2R*)-2-((.ALPHA.R*)-.ALPHA.-(O-ETHOXYPHENOXY)BENZYL)MORPHOLINE', '41X', '(R,R)-Reboxetine', '98769-84-7', 'Reboxetine (mesylate)', 'Reboxetine mesylate', 'Reboxetine mesilate', 'Edronax', 'PNU 155950E', 'Reboxetine mesylate [USAN]', 'FCE 20124', '105017-39-8', 'L94J81YNNY', 'Vestra', 'Reboxetine.methanesulfonic acid', 'DTXSID8045690', '(2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid', '141425-90-3', 'Reboxetine mesylate (USAN)', 'Prolift', 'DTXCID6025690', 'PNU-155950E', '(2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine; methanesulfonic acid', 'Prolift;Vestra;Norebox', 'rel-(R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morpholine methanesulfonate(1:1)', '(R,R)-reboxetine (mesylate)', 'CAS-98769-84-7', 'Reboxetine methansulphonate', 'Reboxetine methanesulphonate', '(S,S)-reboxetine (mesylate)', 'UNII-L94J81YNNY', 'FCE20124 mesylate;PNU155950E mesylate', 'Vestra (TN)', 'FCE20124 mesylate', 'NCGC00025335-01', 'PNU155950E mesylate', '(2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine; methanesulfonic acid', 'SCHEMBL260136', 'CHEMBL2105282', 'HMS3885G13', 'REBOXETINE MESYLATE [VANDF]', 'ACT10901', 'REBOXETINE MESILATE [MART.]', 'Tox21_110964', 'HY-14560A', 'MFCD02184016', 'REBOXETINE MESILATE [WHO-DD]', 's3199', 'AKOS015895146', 'Tox21_110964_1', 'CCG-268759', 'REBOXETINE METHANESULFONATE [MI]', 'NCGC00263541-01', 'AS-15081', 'BR164331', 'SW219318-1', 'D02573', 'A845908', 'Q27282861', 'Reboxetine Mesilate 1.0 mg/ml in Methanol (as free base)', 'rel-(R)-2-((R)-(2-Ethoxyphenoxy)(phenyl)methyl)morpholine mesylate', '(+-)-(R*,S*)-2-((2-Ethoxyphenoxy)phenylmethyl)morpholine methanesulfonate', '(R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morpholinemethanesulfonate', '(+-)-(2R*)-2-((alphaS*)-alpha-(o-Ethoxyphenoxy)benzyl)morpholine methanesulfonate', '(+/-)-(R*,S*)-2-((2-ETHOXYPHENOXY)PHENYLMETHYL)MORPHOLINE METHANESULFONATE', '(+/-)-(R*,S*)-2-((2-ETHOXYPHENOXY)PHENYLMETHYL)MORPHOLINE METHANESULPHONATE', 'Morpholine, 2-((2-ethoxyphenoxy)phenylmethyl)-, (R*,R*)-(+-)-, methanesulfonate', 'Morpholine, 2-((R)-(2-ethoxyphenoxy)phenylmethyl)-, (2R)-rel-, methanesulfonate', 'Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-,methanesulfonate', '(+/-)-(2R*)-2-((.ALPHA.S*)-.ALPHA.-(O-ETHOXYPHENOXY)BENZYL)MORPHOLINE METHANESULFONATE', '(+/-)-(2R*)-2-((.ALPHA.S*)-.ALPHA.-(O-ETHOXYPHENOXY)BENZYL)MORPHOLINE METHANESULPHONATE', 'FCE20124 mesylate; PNU155950E mesylate', 'Reboxetine', 'Reboxetine (mesylate)', '98769-84-7']	313.167794	2.21427	positive	mcebio	pluskal_mce_1D3_D15_id
ZWCXYZRRTRDGQE-SORVKSEFSA-N	ZWCXYZRRTRDGQE	CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C	CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C	GRAMICIDIN	['GRAMICIDIN', 'Gramicidina', '1405-97-6', 'Gramicidinum', 'Gramicidine', '9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone', 'Gramoderm', 'Gramicidine [INN-French]', 'Gramicidinum [INN-Latin]', 'Gramicidina [INN-Spanish]', 'Gramicidin [USP:INN:BAN]', 'UNII-5IE62321P4', 'EINECS 215-790-4', 'SCHEMBL163104', 'EX-A8013K', 'ZWCXYZRRTRDGQE-SORVKSEFSA-N', 'NSC183503', 'AKOS026750031', '5IE62321P4', 'NSC 757043', 'NS00007678', 'Gramicidin from Bacillus aneurinolyticus (Bacillus brevis)', 'HCO-Val-Gly-D-Leu-Ala-D-Val-Val-D-Val-[Trp-D-Leu]3-Trp-NH2-CH2CH2OH', 'GRAMICIDIN', 'Gramicidin', '1405-97-6']	1881.070533	2.4397799999999723	missing	mcebio	pluskal_mce_1D3_D15_id
NMUSYJAQQFHJEW-KVTDHHQDSA-N	NMUSYJAQQFHJEW	Nc1nc(=O)n(C2OC(CO)C(O)C2O)cn1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1	5-azacytidine	['5-azacytidine', 'Azacitidine', '320-67-2', 'Ladakamycin', 'Azacytidine', 'Vidaza', 'Mylosar', '5-azacitidine', 'Azacitidina', 'Azacitidinum', 'Azacitidinum [INN-Latin]', '5-AZAC', 'Azacitidina [INN-Spanish]', 'Antibiotic U 18496', 'C8H12N4O5', 'Onureg', 'NSC-102816', 'U-18496', 'CCRIS 60', '4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one', 'NSC 102816', 'HSDB 6879', '4-Amino-1-beta-d-ribofuranosyl-1,3,5-triazin-2(1H)-one', 'WR-183027', 'EINECS 206-280-2', 'UNII-M801H13NRU', '5-AZCR', '5AzaC', '5 AZC', 'BRN 0620461', 'CHEBI:2038', 'M801H13NRU', 'U 18496', 'DTXSID9020116', '5-AC', '4-Amino-1-beta-D-ribofuranosyl-1,3,5-traizin-2(1H)-one', 'NSC102816', '4-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one', 'U-18,496', 'DTXCID10116', 'NCI-C01569', '4-Amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one', 'MFCD00006539', 'Onureg (CC-486; oral azacitidine)', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one', 's-Triazin-2(1H)-one, 4-amino-1-beta-D-ribofuranosyl-', 'NCGC00090851-04', '5 Azacytidine', 'AZACITIDINE (IARC)', 'AZACITIDINE [IARC]', 'Azacitidinum (INN-Latin)', 'Azacitidina (INN-Spanish)', 'AZACITIDINE (MART.)', 'AZACITIDINE [MART.]', 'AZACITIDINE (USP-RS)', 'AZACITIDINE [USP-RS]', '1,3,5-Triazin-2(1H)-one, 4-amino-1-beta-D-ribofuranosyl-', '1,3,5-Triazin-2(1H)-one, 4-amino-1-.beta.-D-ribofuranosyl-', 'SMR000857239', 'Vidaza (TN)', '5-aza-CR', 'SR-01000075662', 'wr 183027', 'Azacitidine;5-AzaC;Ladakamycin', 'azacitidine for', 'Azacitidine (JAN/USAN/INN)', 'Azacitidine [USAN:INN:BAN]', '5-Azacytidine?', 'NS-17', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one', 'CAS-320-67-2', 'Azacitidine (Vidaza)', '2-(beta-D-Ribofuranosyl)-4-amino-1,3,5-triazin-2-one', 'Spectrum_001262', '4-Amino-1-beta-D-ribofuranosyl-1,3,5-triazine-2(1H)-one', 'AZACITIDINE [MI]', 'Spectrum2_000786', 'Spectrum3_001509', 'Spectrum4_000922', 'Spectrum5_001166', 'AZACITIDINE [INN]', 'AZACITIDINE [JAN]', 'AZACITIDINE [HSDB]', 'AZACITIDINE [USAN]', 'MolMap_000062', '4-Amino-1-.beta.-D-ribofuranosyl-s-triazin-2(1H)-one', 'A 2385', 'AZACITIDINE [VANDF]', 'AZACITIDINEAZACITIDINE', 'SCHEMBL3741', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one', '5-ACZ', 'CHEMBL1489', 'Azacitidine (5-Azacytidine)', 'Lopac0_000035', 'AZACITIDINE [WHO-DD]', 'BSPBio_003157', 'KBioGR_001444', 'KBioGR_002556', 'KBioSS_001742', 'KBioSS_002565', 'MLS001333121', 'MLS001333122', 'MLS002153249', 'MLS002548894', 'DivK1c_000125', 'SPECTRUM1502111', 'SPBio_000892', 'AZACITIDINE [EMA EPAR]', 'GTPL6796', 'BCBcMAP01_000083', 'HMS500G07', 'KBio1_000125', 'KBio2_001742', 'KBio2_002556', 'KBio2_004310', 'KBio2_005124', 'KBio2_006878', 'KBio2_007692', 'KBio3_002657', 'KBio3_003034', 'NMUSYJAQQFHJEW-KVTDHHQDSA-', 'AZACITIDINE [ORANGE BOOK]', 'L01BC07', 'pyrimidine antimetabolite: inhibits nucleic acid replication', 'cMAP_000082', 'NINDS_000125', 'NMUSYJAQQFHJEW-KVTDHHQDSA-N', 'HMS1921J22', 'HMS2092D08', 'HMS2231F15', 'HMS3259D19', 'HMS3260G11', 'Pharmakon1600-01502111', '5-Azacytidine, >=98% (HPLC)', 'Tox21_111032', 'Tox21_302985', 'Tox21_500035', 'BDBM50424715', 'CCG-39046', 'HB1374', 'NSC758186', 's1782', 'AKOS015896938', 'Tox21_111032_1', 'AM83944', 'CS-1287', 'DB00928', 'LP00035', 'NC00672', 'NSC-758186', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triaz', 'IDI1_000125', 'NSC 103-627', 'NCGC00090851-01', 'NCGC00090851-02', 'NCGC00090851-03', 'NCGC00090851-05', 'NCGC00090851-06', 'NCGC00090851-07', 'NCGC00090851-08', 'NCGC00090851-10', 'NCGC00090851-14', 'NCGC00090851-22', 'NCGC00178234-01', 'NCGC00256541-01', 'NCGC00260720-01', 'AS-13697', 'HY-10586', 'SRI-10756_10', 'SRI-10756_12', 'SL-000003', 'EU-0100035', 'NS00008631', 'D03021', 'EN300-118700', 'F10504', 'A821115', 'Q416451', 'J-700085', 'SR-01000075662-1', 'SR-01000075662-3', 'SR-01000075662-7', '4-Amino-1-beta-D-ribofuranosyl-D-triazin-2(1H)-one', 'BRD-K03406345-001-02-1', 'BRD-K03406345-001-27-8', '4-Amino-1-?-D-ribofuranosyl-1,3,5-triazin-2(1H)-one', 'Z1515383340', '4-Amino-1-beta-D-ribofuranosyl-1,3,5-tr iazin-2(1H)-one', 'Azacitidine, United States Pharmacopeia (USP) Reference Standard', '4-Amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one; Ladakamycin', 'Azacitidine, Pharmaceutical Secondary Standard; Certified Reference Material', '1401238-97-8', '5-Azacytidine, Hybri-Max(TM), gamma-irradiated, lyophilized powder, BioXtra, suitable for hybridoma', '5AE', '6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-1,3,5-triazin-3-ium-2-one', 'InChI=1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1', 'Antibiotic U18496', 'U18496', 'NSC103-627', 'WR183027', 'DB-006955', '4-Amino-1-(bet.-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one', 'Azacitidine; 5-AzaC; Ladakamycin', '5-azacytidine', '5-Azacytidine', '320-67-2']	244.080769	-2.64872	both	mcebio	pluskal_mce_1D3_D15_id
NOSNHVJANRODGR-UHFFFAOYSA-N	NOSNHVJANRODGR	Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1	Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1	Esaxerenone	['Esaxerenone', '1632006-28-0', 'CS-3150', 'Esaxerenone [INN]', 'XL-550', '1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide', 'N62TGJ04A1', 'UNII-N62TGJ04A1', '1-(2-hydroxyethyl)-4-methyl-N-(4-(methylsulfonyl)phenyl)-5-(2-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamide', 'CHEMBL2181932', '1H-Pyrrole-3-carboxamide, 1-(2-hydroxyethyl)-4-methyl-N-(4-(methylsulfonyl)phenyl)-5-(2-(trifluoromethyl)phenyl)-, (5S)-', '1-(2-hydroxyethyl)-N-(4-methanesulfonylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide', 'E6R', 'Esaxerenone (JAN/INN)', 'ESAXERENONE [JAN]', 'ESAXERENONE [WHO-DD]', 'GTPL9894', 'SCHEMBL1381714', 'DTXSID601336896', 'GLXC-26595', 'EX-A2595', 'BDBM50398059', 'CS-3150 (Esaxerenone;XL-550)', 'AKOS032946523', 'CS-8044', 'DB15207', 'CS-3150; XL-550', 'AC-36169', 'MS-28595', 'HY-100471', 'NS00133766', 'D10892', 'Q27284603', '(+/-)-1-(2-hydroxyethyl)-4-methyl-N-[4-(methylsulfonyl)phenyl]-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide', '880780-76-7', 'J3.590.754H', 'A16925', 'Esaxerenone', 'Esaxerenone', '1632006-28-0']	466.117413	3.0976500000000007	both	mcebio	pluskal_mce_1D3_D16_id
PLVGDGRBPMVYPB-FDUHJNRSSA-N	PLVGDGRBPMVYPB	CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1	CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1	Retosiban	['Retosiban', '820957-38-8', 'GSK221149A', 'GSK-221149A', 'GSK221149', 'Retosiban [USAN:INN]', 'UNII-GIE06H28OX', 'GIE06H28OX', 'Retosiban [USAN]', 'GSK 221149A', 'CHEMBL429736', '(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione', 'Retosiban (USAN)', 'GSK-221149', '(3R,6R)-6-((2S)-Butan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-((1R)-1-(2-methyl- 1,3-oxazol-4-yl)-2-(morpholin-4-yl)-2-oxoethyl)piperazine-2,5-dione', 'Morpholine, 4-((2R)-((3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-((1S)-1- methylpropyl)-2,5-dioxo-1-piperazinyl)(2-methyl-4-oxazolyl)acetyl)-', 'GSK 221149; GSK 221149A', 'RETOSIBAN [INN]', 'SCHEMBL230301', 'GTPL8403', 'DTXSID00231559', 'CHEBI:188651', 'PLVGDGRBPMVYPB-FDUHJNRSSA-N', 'BDBM50372608', 'AKOS040742542', 'GSK-221,149-A', 'DB11818', 'HY-14778', 'MS-29186', 'CS-0003555', 'NS00070346', 'D08986', 'G14036', 'Q7316883', '(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione', '(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2.5-piperazinedione', '(3R,6R)-6-[(2S)-Butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(morpholin-4-yl)-2-oxoethyl]piperazine-2,5-dione', '2,5-Piperazinedione, 3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-4-oxazolyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-, (3R,6R)-', 'MORPHOLINE, 4-((2R)-2-((3R,6R)-3-(2,3-DIHYDRO-1H-INDEN-2-YL)-6-((1S)-1-METHYLPROPYL)-2,5-DIOXO-1-PIPERAZINYL)-2-(2-METHYL-4-OXAZOLYL)ACETYL)-', 'J3.542.064I', 'A13106', 'Retosiban', 'Retosiban', '820957-38-8']	494.25292	1.8207800000000005	positive	mcebio	pluskal_mce_1D3_D16_id
OCZIMUMAPGQEBH-UHFFFAOYSA-N	OCZIMUMAPGQEBH	Fc1ccc(C(CCCNCC2CCc3c(C2)c2c(ccc(F)c2)[nH]3)c2ccc(F)cc2)cc1	Fc1ccc(C(CCCNCC2CCc3c(C2)c2c(ccc(F)c2)[nH]3)c2ccc(F)cc2)cc1	2219320-08-6	['2219320-08-6', 'MSC1094308', 'N-((6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl)-4,4-bis(4-fluorophenyl)butan-1-amine', 'CHEMBL4572843', 'SCHEMBL24837125', 'C29H29F3N2', 'BCP31488', 'BDBM50514006', 'MFCD31814427', 'AKOS037649088', 'BS-16542', 'HY-123872', 'CS-0086627', 'D81326', 'MSC-1094308; MSC 1094308', '[4,4-bis(4-fluorophenyl)butyl][(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amine', '4,4-Bis(4-fluorophenyl)-N-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]-1-butanamine', '4,4-bis(4-fluorophenyl)-N-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]butan-1-amine', '2219320-08-6', 'MSC1094308', '2219320-08-6']	462.228284	6.2447400000000055	both	mcebio	pluskal_mce_1D3_D16_id
WTZMCUOBQPTERK-UHFFFAOYSA-N	WTZMCUOBQPTERK	COc1c(B(O)O)cccc1-c1nc2c(c3c1CCC3)c1c(cc2)[nH]nc1	COc1c(B(O)O)cccc1-c1nc2c(c3c1CCC3)c1c(cc2)[nH]nc1	HSD1590	['HSD1590', '2379279-96-4', 'CHEMBL4461288', 'GTPL10424', 'BDBM50515427', 'NSC806025', 'AKOS040757625', 'NSC-806025', 'MS-25653', 'HY-126275', 'CS-0101360', 'G17431', '[2-methoxy-3-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenyl]boronic acid', 'HSD1590', 'HSD1590', '2379279-96-4']	359.144122	0.1465099999999999	positive	mcebio	pluskal_mce_1D3_D16_id
OYBMVMAXKOGYDC-UHFFFAOYSA-N	OYBMVMAXKOGYDC	CCCCCCCCCCCCCCCc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCC)ccc1	CCCCCCCCCCCCCCCc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCC)ccc1	CTPB	['CTPB', '586976-24-1', 'CHEMBL3774466', 'N-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]-2-ETHOXY-6-PENTADECYLBENZAMIDE', 'n-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxy-6-pentadecyl-benzamide', 'SCHEMBL998270', 'CHEBI:90203', 'DTXSID20437930', 'OYBMVMAXKOGYDC-UHFFFAOYSA-N', 'BDBM50151652', 'AKOS027461059', 'MS-30113', 'CTPB is known as a p300 HAT activator.', 'HY-124960', 'CS-0089747', 'G13515', 'BRD-K43234716-001-01-2', 'Q27162396', 'Benzamide, n-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxy-6-pentadecyl', 'N-[3-(Trifluoromethyl)-4-chlorophenyl]-2-ethoxy-6-pentadecylbenzamide', 'CTPB', 'CTPB', '586976-24-1']	553.293442	9.636349999999998	negative	mcebio	pluskal_mce_1D3_D16_id
MRIAQLRQZPPODS-UHFFFAOYSA-N	MRIAQLRQZPPODS	COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1	COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1	Nobiletin	"['Nobiletin', '478-01-3', 'Hexamethoxyflavone', ""3',4',5,6,7,8-Hexamethoxyflavone"", ""5,6,7,8,3',4'-Hexamethoxyflavone"", '2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one', '2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one', 'NSC-76751', 'CCRIS 9012', 'UNII-D65ILJ7WLY', 'D65ILJ7WLY', 'NSC 76751', 'CHEBI:7602', '2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one', '4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-', 'NSC-618903', 'CHEMBL76447', 'Nobiletin (Hexamethoxyflavone)', 'DTXSID30197275', 'NSC76751', 'MFCD03273560', ""Flavone, 5,6,7,8,3',4'-hexamethoxy"", 'NOBILETIN (USP-RS)', 'NOBILETIN [USP-RS]', ""FLAVONE, 3',4',5,6,7,8-HEXAMETHOXY-"", 'SMR000156231', 'CPD000156231', 'Nobiletin, >=97%', 'NOBILETIN [INCI]', 'Spectrum2_001697', 'Spectrum3_000921', 'Spectrum4_001020', 'KBioGR_001519', 'MLS000574877', 'MLS000759462', 'MLS000877030', 'MLS001424129', 'Nobiletin, analytical standard', 'SCHEMBL244029', 'SPECTRUM1505268', 'SPBio_001654', 'MEGxp0_000930', 'ACon1_000921', 'GTPL12446', 'KBio3_001922', 'DTXCID40119766', '2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-chromen-4-one', 'HMS2051D09', 'HMS2234A09', 'HMS3373C14', 'HMS3393D09', 'HMS3651G20', 'HEXAMETHOXYFLAVONE [WHO-DD]', 'HY-N0155', ""3'4'5,6,7,8-Hexamethoxyflavone"", '3,4,5,6,7,8-Hexamethoxyflavone', 'BDBM50338976', 'CCG-38781', 'LMPK12111468', 'NSC618903', 'STL565829', 'AKOS015965334', 'NOBILETIN, 20% (Technical Grade)', 'AC-1023', 'CS-5518', 'NC00186', 'SDCCGMLS-0066776.P001', 'NCGC00095703-01', 'NCGC00095703-02', 'NCGC00095703-06', 'NCGC00169228-01', '1ST40173', ""5,6,7,8,3'',4''-hexamethoxyflavone"", 'AS-17452', 'NCI60_041691', 'DB-050181', 'N0871', 'NS00018303', 'S2333', 'SW197566-2', 'A827343', 'SR-01000712262', 'Q-100511', 'Q2402963', 'SR-01000712262-5', 'BRD-K06753942-001-02-0', '2-(3,4-Dimethoxy-phenyl)-5,6,7,8-tetramethoxy-chromen-4-one', '4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]oxazole', '4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-', '2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one, 9CI', 'FT-0686667', '3 inverted exclamation mark ,4 inverted exclamation mark ,5,6,7,8-HEXAMETHOXYFLAVONE', 'Nobiletin', 'Nobiletin', '478-01-3']"	402.131468	0.8285900000000004	positive	mcebio	pluskal_mce_1D3_D16_id
SGEGOXDYSFKCPT-UHFFFAOYSA-N	SGEGOXDYSFKCPT	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1	Vilazodone	['Vilazodone', '163521-12-8', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxamide', 'EMD 515259', 'vilazodona', 'vilazodonum', 'UNII-S239O2OOV3', 'EMD-515259', 'EMD-68-843', 'S239O2OOV3', 'CHEBI:70707', 'HSDB 8197', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide', 'CHEMBL439849', '5-(4-(4-(5-Cyanoindol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxamide', 'VILAZODONE (MART.)', 'VILAZODONE [MART.]', '2-BENZOFURANCARBOXAMIDE, 5-[4-[4-(5-CYANO-1H-INDOL-3-YL)BUTYL]-1-PIPERAZINYL]-', 'Vilazodone [INN]', 'EMD 68843 (Hydrochloride);SB659746A (Hydrochloride)', '2-BENZOFURANCARBOXAMIDE, 5-(4-(4-(5-CYANO-1H-INDOL-3-YL)BUTYL)-1-PIPERAZINYL)-', 'Vilazodone [USAN:INN]', '5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)-1-benzofuran-2-carboxamide', '5-(4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl)benzofuran-2-carboxamide', '5-{4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxamide', 'VILAZODONE [MI]', 'Vilazodone (USAN/INN)', 'VILAZODONE [USAN]', 'VILAZODONE [VANDF]', 'VILAZODONE [WHO-DD]', 'SCHEMBL650682', 'Vilazodone Carboxylic Acid-d4', 'EMD 68843 BASE', 'EMD-68843 BASE', 'GTPL7427', 'yl}-1-benzofuran-2-carboxamide', 'DTXSID80870086', 'EX-A174', 'N06AX24', 'SGEGOXDYSFKCPT-UHFFFAOYSA-N', 'HMS3744C03', 'HMS3886N05', 'AMY22748', 'BCP05225', 'BDBM50151982', 'MFCD09838919', 's5858', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoylbenzofuran-5-yl)piperazine', 'AKOS015924744', 'CS-0550', 'DB06684', 'PB25213', 'SB20296', 'NCGC00371130-03', 'NCGC00371130-06', 'AC-25886', 'AS-73542', 'HY-14262', 'EMD 68843;SB 659746A', 'FT-0675813', 'NS00068607', 'D09698', 'AB01563299_01', 'EN300-7395058', 'A900227', 'L001518', 'Q408588', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-', 'F0001-2418', '1-[4-(5-cyanoindol-3-yl)butyl]4-(2-carbamoyl-benzofuran-5-yl)-piperazine', '5-(4-(4-(5-cyano-3-indolyl)butyl)-1-piperazinyl)benzofuran-2-carboxamide', '5-{4-[4-(5-cyano-3-indolyl)butyl]-1-piperazinyl}benzo-furan-2-carboxamide', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoyl-benzofuran-5-yl)-piperazine', '5 -(4-(4-(5 -Cyano-1H-indol-3 -yl)butyl)piperazin-1 -yl)benzofuran-2-carboxamide', '5-[4-[4-(5-CYANOINDOL-3-YL)BUTYL]PIPERAZIN-1-YL]BENZOFURAN-2-CARBOXAMIDE', '5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide', '163521-08-2', 'Vilazodone (Hydrochloride)', 'Vilazodone hydrochloride', 'Vilazodone HCl', 'Viibryd', 'EMD-68843', 'EMD 68 843', 'Vilazodone hydrochloride [USAN]', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxamide hydrochloride', 'EMD 68843', 'U8HTX2GK8J', 'SB659746-A', '163521-08-2 (HCl)', 'CHEBI:70705', 'SB659746A', '5-[4-[4-(5-Cyanoindol-3-yl)butyl]piperazin-1-yl]benzofuran-2-carboxamide hydrochloride', 'SB 659746A', 'SB-659746A', 'SB-659746-A', 'Vilazodone hydrochloride (USAN)', '5-(4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl)benzofuran-2-carboxamide, hydrochloride', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]benzofuran-2-carboxamide hydrochloride', '2-Benzofurancarboxamide, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-, hydrochloride (1:1)', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;hydrochloride', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide hydrochloride', 'UNII-U8HTX2GK8J', 'Vilazodonei', '2-Benzofurancarboxamide, 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-, hydrochloride (1:1)', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxamide monohydrochloride', '5-{4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxamide monohydrochloride', 'Viibryd (TN)', 'Vilazodonehydrochloride', 'vilazodone monohydrochloride', 'SCHEMBL867358', 'CHEMBL1615374', 'DTXSID80936833', 'BCP11496', 'EMD68843', 'MFCD00940014', 's4259', 'VILAZODONE HYDROCHLORIDE [MI]', 'AKOS024464039', 'CCG-213313', 'CS-0549', 'VILAZODONE HYDROCHLORIDE [MART.]', 'VILAZODONE HYDROCHLORIDE [VANDF]', 'VILAZODONE HYDROCHLORIDE [WHO-DD]', 'AC-25885', 'AS-74699', 'EMD 68843;SB659746A', 'HY-14261', 'Vilazodone hydrochloride, >=98% (HPLC)', 'SW219887-1', 'V0149', 'VILAZODONE HYDROCHLORIDE [ORANGE BOOK]', 'D09699', 'J-525160', 'Q27139037', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoyl-benzofuran-5-yl)-piperazine hydrochloride', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoyl-benzofuran-5-yl)piperazine hydrochloride', '1-[4-(5-cyanoindol-3-yl)butyl]4-(2-carbamoyl-benzofuran-5-yl)-piperazine hydrochloride', '5-(4-[4-(5-cyano-3-indolyl)-butyl]-1-piperazinyl)-benzofuran-2carboxamide hydrochloride', '5-[4-[4-(5-Cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-benzofurancarboxamide hydrochloride', '4-(2-carbamoyl-1-benzofuran-5-yl)-1-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-ium chloride', '5-{4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboximidic acid--hydrogen chloride (1/1)', 'EMD 68843 (Hydrochloride); SB659746A (Hydrochloride)', 'Vilazodone', 'Vilazodone (Hydrochloride)', '163521-08-2']	441.216475	2.628000000000001	both	mcebio	pluskal_mce_1D3_D16_id
AQCHWTWZEMGIFD-UHFFFAOYSA-N	AQCHWTWZEMGIFD	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C	metolazone	['metolazone', '17560-51-9', 'Zaroxolyn', 'Mykrox', 'Diulo', 'Oldren', 'Metenix', 'Metalozone', 'Microx', 'Metolazona', 'Metolazonum', 'metozalone', 'Xuret', '7-Chloro-2-methyl-4-oxo-3-(o-tolyl)-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'Metolazonum [INN-Latin]', 'Metolazona [INN-Spanish]', 'SR 720-22', 'SR-720-22', 'Metazoline', 'Normelan', '6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-', '7-Chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-6-quinazolinesulfonamide', 'Metolazone (Zaroxolyn)', '7-Chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-6-quinazolinesulfonamide', 'HSDB 3367', '2-Methyl-3-o-tolyl-6-sulfamyl-7-chloro-1,2,3,4-tetrahydro-4-quinazolinone', 'UNII-TZ7V40X7VX', 'EINECS 241-539-3', 'TZ7V40X7VX', 'NSC-759581', '7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide', 'BRN 0965506', 'DTXSID6045167', 'Metolazone, (+)-', 'Metolazone, (-)-', 'CHEBI:64354', '7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'NM7V2Y3G0U', '6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-', 'DTXCID4025167', '5-25-09-00212 (Beilstein Handbook Reference)', '6-Quinazolinesulfonamide, 1,2,3,4-tetrahydro-7-chloro-2-methyl-4-oxo-3-o-tolyl-', 'MFCD00069304', 'NN9U607695', 'NSC 759581', 'Metolazone [USAN:USP:INN:BAN:JAN]', 'NCGC00093985-07', 'Metalazone', 'Metolazonum (INN-Latin)', 'Metolazona (INN-Spanish)', 'METOLAZONE (MART.)', 'METOLAZONE [MART.]', 'METOLAZONE (USP-RS)', 'METOLAZONE [USP-RS]', '56436-32-9', 'METOLAZONE (EP IMPURITY)', 'METOLAZONE [EP IMPURITY]', 'METOLAZONE (EP MONOGRAPH)', 'METOLAZONE [EP MONOGRAPH]', 'METOLAZONE (USP MONOGRAPH)', 'METOLAZONE [USP MONOGRAPH]', 'Metolazone (USAN:USP:INN:BAN:JAN)', 'Zaroxolyn (TN)', '56436-31-8', '6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-, (+)-', '6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-, (-)-', 'SMR001230730', 'SR-05000001765', 'Metolazon', 'Metolazone (JAN/USP/INN)', 'Metolazone; (2RS)-7-Chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'Prestwick_333', 'CAS-17560-51-9', 'Spectrum_000456', 'METOLAZONE [MI]', 'METOLAZONE [INN]', 'METOLAZONE [JAN]', 'Prestwick0_000112', 'Prestwick1_000112', 'Prestwick2_000112', 'Prestwick3_000112', 'Spectrum2_001741', 'Spectrum4_000229', 'Spectrum5_001237', 'METOLAZONE [HSDB]', 'METOLAZONE [USAN]', 'METOLAZONE [VANDF]', 'CHEMBL878', 'UNII-NM7V2Y3G0U', 'METOLAZONE [WHO-DD]', 'SCHEMBL40558', 'BSPBio_000124', 'BSPBio_002422', 'KBioGR_000897', 'KBioSS_000936', 'MLS002153316', 'MLS002154200', 'DivK1c_000275', 'SPECTRUM2300325', 'SPBio_001842', 'SPBio_002063', 'BPBio1_000138', 'GTPL4838', 'METOLAZONE [ORANGE BOOK]', 'UNII-NN9U607695', 'BDBM25899', 'HMS500N17', 'KBio1_000275', 'KBio2_000936', 'KBio2_003504', 'KBio2_006072', 'C03BA08', 'NINDS_000275', 'BCPP000166', 'HMS1568G06', 'HMS1922L16', 'HMS2093P14', 'HMS2095G06', 'HMS2230J15', 'HMS3261J22', 'HMS3373C11', 'HMS3655M09', 'HMS3712G06', 'HMS3744I19', 'Pharmakon1600-02300325', '-tetrahydroquinazoline-6-sulfonamide', 'BCP21574', 'HY-B0209', 'Tox21_110186', 'Tox21_113526', 'Tox21_500610', 'CCG-39450', 'NSC759581', 's1610', 'AKOS015897109', 'Metolazone, >=98% (HPLC), solid', 'Tox21_110186_1', 'BCP9000920', 'DB00524', 'KS-5139', 'LP00610', 'SDCCGSBI-0051460.P003', 'IDI1_000275', 'NCGC00093985-01', 'NCGC00093985-02', 'NCGC00093985-03', 'NCGC00093985-04', 'NCGC00093985-05', 'NCGC00093985-06', 'NCGC00093985-08', 'NCGC00093985-10', 'NCGC00093985-11', 'NCGC00093985-20', 'NCGC00261295-01', 'AS-13016', 'SBI-0051460.P002', 'AB00052055', 'NS00004329', 'SW196612-3', 'D00431', '7-chloro-2-methyl-4-oxo-3-o-tolyl-1,2,3,4', 'AB00052055-08', 'AB00052055_09', 'AB00052055_10', 'EN300-23818025', 'Q-201399', 'Q1169561', 'SR-05000001765-1', 'SR-05000001765-4', 'SR-05000001765-7', 'BRD-A61793559-001-05-7', 'BRD-A61793559-001-08-1', 'Metolazone, European Pharmacopoeia (EP) Reference Standard', 'Metolazone, United States Pharmacopeia (USP) Reference Standard', '7-CHLORO-1,2,3,4-TETRAHYDRO-2-METHYL-4-OXO-3-TOLYL-6-QUINAZOLINESULFONAMIDE', '7-Chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide #', '7-chloro-2-methyl-4-oxo-3-o-tolyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'Metolazone for system suitability, European Pharmacopoeia (EP) Reference Standard', '(non-labelled)Metolazone-d7', 'DB-044227', 'metolazone', 'Metolazone', '17560-51-9']	365.06009	1.73547	both	mcebio	pluskal_mce_1D3_D16_id
YJDAOHJWLUNFLX-UHFFFAOYSA-N	YJDAOHJWLUNFLX	Cc1nc(=O)c2c([nH]1)c(O)ccc2	Cc1nc(=O)c2c([nH]1)c(O)ccc2	90417-38-2	['90417-38-2', 'NU1025', 'Nu 1025', '8-Hydroxy-2-methylquinazolin-4(3H)-one', '8-Hydroxy-2-methylquinazoline-4-one', 'NU-1025', 'NSC 696807', '8-hydroxy-2-methyl-1H-quinazolin-4-one', '8-Hydroxy-2-methyl-3H-quinazolin-4-one', '8-HYDROXY-2-METHYL-4(3H)-QUINAZOLINONE', 'NSC-696807', 'X5ZL2C7V9B', '8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE', '8-hydroxy-2-methylquinazolin-4(1H)-one', 'CHEMBL123904', '4(1H)-Quinazolinone, 8-hydroxy-2-methyl-', 'CHEBI:75399', '4pax', 'NU1', '4pnm', 'Nu 1064', 'Tocris-1401', 'UNII-X5ZL2C7V9B', 'SCHEMBL215529', 'DTXSID20238166', 'HMS3267F20', 'HMS3412M16', 'HMS3676M16', 'HMS3886J17', 'BCP27646', 'BDBM50068774', 'CID 63306', 'NSC696807', 's7730', 'AKOS006273983', 'BCP9001000', 'CCG-266404', 'DB02690', 'NU-1025;NU1025', 'NCGC00025146-01', 'NCGC00025146-05', 'NCGC00390481-01', 'AS-63886', 'HY-15044', 'NCI60_034479', '8-Hydroxy-2-methylquinazolin-4-[3H]-one', 'DB-057203', 'NU-1025, >=97% (HPLC), solid', 'CS-0003717', 'FT-0642169', 'EC-000.2422', 'D95563', '8-hydroxy-2-methyl-1,4-dihydroquinazolin-4-one', '8-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one', '8-hydroxy-2-methyl-1H-quinazolin-4-one;NU1025', 'A843539', 'SR-01000597557', 'J-519442', 'SR-01000597557-1', '8-Hydroxy-2-methyl-3H-quinazolin-4-one (NU1025)', 'BRD-K48692744-001-01-2', 'Q27093640', 'PARP Inhibitor VI, NU1025 - CAS 90417-38-2', '90417-38-2', 'NU1025', '90417-38-2']	176.058577	0.8914699999999998	positive	mcebio	pluskal_mce_1D3_D16_id
DKHGMERMDICWDU-GHDNBGIDSA-N	DKHGMERMDICWDU	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	menatetrenone	['menatetrenone', 'Menaquinone-4', 'vitamin K2', '863-61-6', 'Menaquinone 4', '11032-49-8', 'Kaytwo', 'Kefton-2', 'Vitamin MK 4', 'Menaquinone K4', 'vitamin K2(20)', 'Menatetrenona', 'Menatetrenonum', 'MENATETRANONE', '6041-00-5', 'Kaytwo n', '2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione', '2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone', 'MK-4', '2-Methyl-3-geranylgeranyl-1,4-naphthoquinone', 'MLS000028742', '2-Methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-dione', 'DTXSID6048969', 'CHEBI:78277', 'MFCD00079646', '2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthoquinone', '2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetrenyl)-1,4-naphthoquinone', 'SMR000058955', '27Y876D139', '1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-', '1,4-Naphthalenedione, 2-methyl-3-((2E,6E,10E)3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-', 'Vitamin K2(sub 20)', 'Menatetrenone [INN:JAN]', 'MK4', 'Menatetrenonum [INN-Latin]', 'K2(sub 20)', 'Menatetrenona [INN-Spanish]', 'Glakay', 'Vitamin K2(MK-4);Menaquinone K4', 'E3100', 'menaquinone(4)', 'UNII-27Y876D139', 'NCGC00183125-01', '2-methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)naphthalene-1,4-dione', 'Vitamin K2 (TN)', 'Opera_ID_148', '2-Methyl-3-tetraprenyl-1,4-naphthoquinone', 'Menadione sodium bisulfite;Vitamin K3 sodium bisulfite', 'MENATETRENONE [INN]', 'MENATETRENONE [JAN]', 'Vitamin K2 pound MK-7)', '2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthochinon', 'DSSTox_CID_28895', 'DSSTox_RID_80857', 'Menatetrenone (JP17/INN)', 'DSSTox_GSID_45406', 'MENAQUINONE 4 [MI]', '1,4-Naphthalenedione, 2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, (E,E,E)-', 'MENATETRENONE [MART.]', 'SCHEMBL434553', 'SCHEMBL571912', 'MENATETRENONE [WHO-DD]', 'CHEMBL259223', 'MQ-4', 'DTXCID3028895', 'MENAQUINONE-4 [USP-RS]', 'EX-A5474A', 'DKHGMERMDICWDU-GHDNBGIDSA-N', 'HMS2230J06', 'Ea-0167', 'AMY22672', 'HY-B2156', 'Tox21_110567', 'Tox21_113413', 'BDBM50423776', 's5082', 'AKOS025311021', 'AKOS037645019', 'Menaquinone (K2), analytical standard', 'CCG-269176', 'DB12148', '2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenedione', 'NCGC00181325-01', 'NCGC00181325-03', 'AS-17910', 'AS-56161', 'CAS-863-61-6', 'CS-0020307', 'M2398', 'Menaquinone 4(Mixture of cis-trans isomers)', 'NS00069524', 'D00100', 'E-0167', 'A935204', 'Q192354', '1,4-Naphthalenedione, 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-', '2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1,4-naphthoquinone', 'MENAQUINONE;VITAMIN K2', 'A17083', 'Vitamin K2(MK-4); Menaquinone K4', 'menatetrenone', 'Menaquinone-4', '863-61-6']	444.302831	8.808480000000003	missing	mcebio	pluskal_mce_1D3_D16_id
MJNIWUJSIGSWKK-BBANNHEPSA-N	MJNIWUJSIGSWKK	CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC	CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC	Riboflavin tetrabutyrate	"['Riboflavin tetrabutyrate', '752-56-7', 'Riboflavine tetrabutyrate', 'Vitamin B2 tetrabutyrate', ""Riboflavin, 2',3',4',5'-tetrabutanoate"", ""Riboflavin 2',3',4',5'-tetrabutyrate"", 'riboflavin butyrate', 'Tetra-O-butyrylriboflavin', 'F211C9MSGY', 'RIBOFLAVINETETRABUTYRATE', 'DTXSID6046892', 'NCGC00181300-01', ""Vitamin B2 2',3',4',5'-tetrabutyrate"", 'Riboflavine butyrate', 'Hibon (TN)', '(2R,3S,4S)-5-(7,8-Dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentane-1,2,3,4-tetrayl tetrabutyrate', ""Riboflavin, 2',3',4',5'-tetrabutyrate"", 'CCRIS 5849', 'EINECS 212-034-5', 'UNII-F211C9MSGY', 'Riboflavin tetrabutyrate [JAN]', 'riboflavin-tetrabutyrate', 'Riboflavin butyrate (JP17)', 'MLS004773980', 'CHEMBL1325863', 'DTXCID4026892', 'SCHEMBL22711765', 'CHEBI:32097', 'RIBOFLAVIN BUTYRATE [JAN]', 'MJNIWUJSIGSWKK-BBANNHEPSA-N', 'HY-B2239', 'Tox21_112776', 's6441', 'AKOS040742550', 'CS-7761', 'DB14727', 'RIBOFLAVIN TETRABUTYRATE [INCI]', 'RIBOFLAVIN TETRABUTYRATE [WHO-DD]', 'BS-23836', 'CAS-752-56-7', 'SMR001824930', 'NS00022758', 'R0055', 'D01913', 'D95381', ""RIBOFLAVIN 2', 3', 4', 5'-TETRABUTYRATE"", 'Q27277526', ""RIBOFLAVIN 2', 3', 4', 5'-TETRABUTYRATE [MI]"", '[(2R,3S,4S)-2,3,4-tri(butanoyloxy)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)pentyl] butanoate', 'Riboflavin tetrabutyrate', 'Riboflavin Tetrabutyrate', '752-56-7']"	656.305744	4.562360000000004	both	mcebio	pluskal_mce_1D3_D17_id
LXRZVMYMQHNYJB-UNXOBOICSA-N	LXRZVMYMQHNYJB	Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1	Cc1c([C@@H]2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)s1	Subasumstat	['Subasumstat', 'TAK-981', '1858276-04-6', 'Subasumstat [USAN]', 'XQ43H3V6M1', 'Sumoylation inhibitor TAK-981', 'UNII-XQ43H3V6M1', 'TAK981', '[(1R,2S,4R)-4-[[5-[[4-((1R)-7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-methylthien-2-yl]carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate', 'WHO 11858', '((1R,2S,4R)-4-((5-(4-((R)-7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopentyl)methyl sulfamate', '1858276-04-6 (free)', 'TAK-981 oxalate', '((1R,2S,4R)-4-((5-((4-((1R)-7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-methylthien-2-yl)carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopentyl)methyl sulfamate', '[(1R,2S,4R)-4-[(5-[4-[(1R)-7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl)amino]-2-hydroxycyclopentyl]methyl sulfamate', '[(1R,2S,4R)-4-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate', 'TAK981 oxalate', 'SUBASUMSTAT [INN]', 'subasumstat (proposed INN)', 'SUBASUMSTAT [WHO-DD]', 'CHEMBL4862901', 'SCHEMBL17398333', 'GTPL11305', 'LXRZVMYMQHNYJB-UNXOBOICSA-N', 'BDBM462958', 'TAK 981; TAK981', 'BCP30806', 'EX-A3291', 'MFCD32062692', 'NSC820784', 'NSC846827', 'AKOS040759394', 'NSC-820784', 'NSC-846827', 'US10780090, Compound I-263a', 'US10780090, Compound I-263b', 'AC-35773', 'MS-30391', 'Example 133 [WO2016004136A1]', 'HY-111789', 'CS-0091878', 'D81004', 'A935089', 'I-263a [WO2016004136A1]', '[(1R,2S,4R)-4-[[5-[4-[(1R)-7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methyl-thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-cyclopentyl]methyl sulfamate', '[(1R,2S,4R)-4-{[5-({4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methyl-2- thienyl}carbonyl)pyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl sulfamate', 'SULFAMIC ACID, ((1R,2S,4R)-4-((5-((4-((1R)-7-CHLORO-1,2,3,4-TETRAHYDRO-1-ISOQUINOLINYL)-5-METHYL-2-THIENYL)CARBONYL)-4-PYRIMIDINYL)AMINO)-2-HYDROXYCYCLOPENTYL)METHYL ESTER', 'Subasumstat', 'Subasumstat', '1858276-04-6']	577.122039	2.02865	missing	mcebio	pluskal_mce_1D3_D17_id
XDZKBRJLTGRPSS-BGZQYGJUSA-N	XDZKBRJLTGRPSS	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1	Cefodizime	['Cefodizime', '69739-16-8', 'Cefodizima', 'Cefodizimum', 'CDZM', 'CEFODIZIME DISODIUM', 'HR 221', 'HR-221', 'Neucef', 'CHEBI:63214', 'HR 221 [AS SODIUM]', 'THR 221 [AS SODIUM]', 'Z31298J4HQ', 'Cefodizime (INN)', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Modivid', 'S 77 1221 B [AS SODIUM]', 'THR-221', 'CEFODIZIME [INN]', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[5-(carboxymethyl)-4-methyl-2-thiazolyl]thio]methyl]-8-oxo-, (6R,7R)-', '7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefodizime Sodium [JAN]', 'THR 221', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(((5-(carboxymethyl)-4-methyl-2-thiazolyl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid 7(sup 2)-(Z)-(O-methyloxime)', 'Cefodizime [INN:BAN]', 'Cefodizimum [INN-Latin]', 'Cefodizima [INN-Spanish]', 'S 77-1221B', 'S-77-1221B', 'S-77-1221-B', 'Cefodizme', 'Diezime', 'Timecef', 'UNII-Z31298J4HQ', 'Cefodizime Acid', '97180-26-2', 'CEF;CDZ', 'CEFODIZIME [MI]', 'EC 700-301-3', 'HR-221 [As Sodium]', 'CEFODIZIME [WHO-DD]', 'THR-221 [As Sodium]', 'HR 221 FREE ACID', 'HR-221 FREE ACID', 'THR 221 FREE ACID', 'THR-221 FREE ACID', '(E)-Cefodizime (>80%)', 'SCHEMBL151101', 'CHEMBL2303613', 'DTXSID2022757', 'S-771221B [As Sodium]', 'EX-A1379', 'BDBM50422690', 'MFCD00864926', 's5235', 'S 77 1221 B FREE ACID', 'S-77-1221-B FREE ACID', 'AKOS040741529', 'DB13470', '(6R,7R)-7-(((2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-(((5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl)sulfanyl)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '1ST12029', 'HY-108402', 'CS-0028575', 'D07643', 'J-700161', '(6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]thio}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-3,4-didehydrocepham-4-carboxylic acid', 'Cefodizime', 'Cefodizime', '69739-16-8']	584.027631	0.3459700000000015	missing	mcebio	pluskal_mce_1D3_D17_id
NSVFSAJIGAJDMR-UHFFFAOYSA-N	NSVFSAJIGAJDMR	CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1	CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1	Efonidipine	['Efonidipine', '111011-63-3', 'Efonidipine [INN]', '40ZTP2T37Q', 'DTXSID9043988', 'NZ-105', 'Efonidipine (INN)', 'NCGC00182046-01', '2-(Benzyl(phenyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', 'UNII-40ZTP2T37Q', '( inverted exclamation markA)-2-[benzyl (phenyl) amino] ethyl 1,4-dihydro-2,6- dimethyl-5-(5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorinan-2-yl)-4-(3-nitrophenyl)-3-pyridinecarboxylate hydrochloride ethano', '2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', 'EFONIDIPINE [MI]', 'SCHEMBL49637', '(+/-)-EFONIDIPINE', 'EFONIDIPINE [WHO-DD]', 'NZ-105 (efonidipine HCl)', 'CHEMBL2074922', 'DTXCID7023988', 'GTPL12565', 'CHEBI:146221', 'HMS3886A09', 'BCP14772', 'EX-A3998', 'Tox21_113418', 'AC-389', 's4977', 'AKOS015967143', 'CCG-270291', 'CS-3623', 'DB09235', '( inverted exclamation markA)-Efonidipine', '2-(N-Benzylanilino)ethyl (+-)-1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-5-phosphononicotinate, cyclic 2,2-dimethyltrimethylene ester', '3-Pyridinecarboxylic acid,5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-[phenyl(phenylmethyl)amino]ethyl ester', 'HY-12502', 'CAS-111011-63-3', 'FT-0748191', 'D07886', 'Q5347555', '2-(Benzyl(phenyl)amino)ethyl5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-(N-BENZYLANILINO)ETHYL (+/-)-1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-5-PHOSPHONONICOTINATE, CYCLIC 2,2-DIMETHYLTRIMETHYLENE ESTER', '2-(N-Benzylanilino)ethyl (- )-1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-5-phosphononicotinate, cyclic 2,2-dimethyltrimethylene ester.', '2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2$l^{5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2|E?-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda(5)-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-[benzyl(phenyl)amino]ethyl-5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '3-PYRIDINECARBOXYLIC ACID, 5-(5,5-DIMETHYL-2-OXIDO-1,3,2-DIOXAPHOSPHORINAN-2-YL)-1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 2-(PHENYL(PHENYLMETHYL)AMINO)ETHYL ESTER', 'ACT06293', 'MFCD00865899', '111011-76-8', 'Efonidipine (hydrochloride monoethanolate)', 'EFONIDIPINE HYDROCHLORIDE MONOETHANOLATE', 'Efonidipine hydrochloride ethanolate', 'Efonidipine hydrochloride ethanol', 'Landel', 'NZ 105 ethanolate', 'Efonidipine.HCl ethanolate', '84HJ0Q6TMN', '2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol;hydrochloride', 'Efonidipine hydrochloride ethanolate (JAN)', 'EFONIDIPINE HYDROCHLORIDE ETHANOLATE [JAN]', 'Efonidipine HCl ethanolate', 'UNII-84HJ0Q6TMN', 'Landel (TN)', 'MLS004712053', 'SCHEMBL909286', 'DTXSID5020150', 'CHEBI:31532', '3-Pyridinecarboxylicacid,1,4-dihydro-2,6-dimethyl-5-(5,5-dimethyl-1,3,2-dioxa', 'BCP33396', 'EX-A4000', 'NZ-105 hydrochloride monoethanolate', 'EFONIDIPINE HCL MONOETHANOLATE', 'HY-12502A', 's5898', 'AKOS024457778', 'CS-3622', '2-[phenyl(phenylmethyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate - ethanol (1:1) hydrochloride', '3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(5,5-dimethyl-1,3,2-dioxaphosphorinan-2-yl)-4-(3-nitrophenyl)-, 2-(phenyl(phenylmethyl)amino)ethyl ester, P-oxide, monohydrochloride', 'AS-17272', 'SMR003475016', 'C71370', 'D01604', 'EFONIDIPINE HYDROCHLORIDE ETHANOLATE [MI]', '(+/-)-EFONIDIPINE HYDROCHLORIDE ETHANOLATE', 'A907952', 'Q27269529', 'Efonidipine hydrochloride monoethanolate, >=98% (HPLC)', '2-(Benzyl(phenyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate compound with ethanol (1:1) hydrochloride', '2-(Benzyl(phenyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate ethanol hydrochloride', '5-(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic acid 2-[phenyl(phenylmethyl)amino]ethyl ester hydrochloride monoethanolate', 'Efonidipine hydrochloride monoethanolate;Efonidipine HCl H2O;NZ-105 hydrochloride monoethanolate', 'Efonidipine', 'Efonidipine (hydrochloride monoethanolate)', '111011-76-8']	631.244737	6.432560000000008	both	mcebio	pluskal_mce_1D3_D17_id
NINYZUDVKTUKIA-IBGZPJMESA-N	NINYZUDVKTUKIA	COc1ccc(N2CC(CN3CCC(O)(c4cc5c(cc4)OCO5)CC3)OC2=O)cc1	COc1ccc(N2C[C@H](CN3CCC(O)(c4cc5c(cc4)OCO5)CC3)OC2=O)cc1	Panamesine	['Panamesine', '139225-22-2', 'Panamesine [INN]', 'CHEMBL45686', '(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one', '2-Oxazolidinone, 5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxy-1-piperidinyl]methyl]-3-(4-methoxyphenyl)-, (5S)-', '023D9E916L', '(5S)-5-((4-Hydroxy-4-(3,4-(methylenedioxy)phenyl)piperidino)methyl)-3-(p-methoxyphenyl)-2-oxazolidinone', 'EMD 57445', '(S)-5-((4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxypiperidin-1-yl)methyl)-3-(4-methoxyphenyl)oxazolidin-2-one', 'UNII-023D9E916L', '(5S)-5-[(4-benzo[1,3]dioxol-5-yl-4-hydroxy-1-piperidyl)methyl]-3-(4-methoxyphenyl)oxazolidin-2-one', 'SCHEMBL637459', 'DTXSID00160971', 'BDBM50366267', 'MS-27524', 'HY-136280', 'CS-0127540', 'NS00123760', 'G12779', 'Q27231486', '(5S)-5-((4-Hydroxy-4-(3,4-(methylenedioxy)phenyl)piperidino)methyl)-3-(p-methoxyphenyl)-2-oxazolidinone.', '(5S)-3-(4-Methoxyphenyl)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]oxazolidin-2-one', 'Panamesine', 'Panamesine', '139225-22-2']	426.179087	0.9101499999999988	positive	mcebio	pluskal_mce_1D3_D17_id
GPXJDHFWTOJHQQ-UHFFFAOYSA-N	GPXJDHFWTOJHQQ	Clc1ccc(Nc2cccc(-c3c[nH]nc3)c2)cc1	Clc1ccc(Nc2cccc(-c3c[nH]nc3)c2)cc1	GKI-1	['GKI-1', '2444764-03-6', 'N-(4-chlorophenyl)-3-(1H-pyrazol-4-yl)aniline', 'SCHEMBL21879707', 'NSC822311', 'AKOS040733255', 'NSC-822311', 'HY-100521', 'CS-0019659', 'G16539', 'EN300-1706053', 'GKI-1', 'GKI-1', '2444764-03-6']	269.071975	3.332460000000001	both	mcebio	pluskal_mce_1D3_D17_id
KYAVLJJQNUHRMR-PPLFBOPFSA-N	KYAVLJJQNUHRMR	CCC(C)C1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC1=O	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O	Heterophyllin B	"['Heterophyllin B', '145459-19-4', '(3S,9S,15S,24S,27S,30S)-24-benzyl-27-[(2S)-butan-2-yl]-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone', 'HeterophyllinB', 'HY-N1476', 'MFCD22125018', 'AKOS030530179', '1ST14907', 'MS-31412', 'CS-0016982', '(3S,9S,15S,24S,27S,30S)-24-BENZYL-27-[(2S)-BUTAN-2-YL]-15-(2-METHYLPROPYL)-1,7,13,16,19,22,25,28-OCTAAZATETRACYCLO[28.3.0.0(3),?.0?,(1)(3)]TRITRIACONTAN-2,8,14,17,20,23,26,29-OCTONE', ""(6S,15S,18S,20aS,25aS,30aS)-15-Benzyl-18-((S)-sec-butyl)-6-isobutylicosahydro-1H,25H-tripyrrolo[1,2-a:1',2'-d:1'',2''-g][1,4,7,10,13,16,19,22]octaazacyclotetracosin-5,8,11,14,17,20,25,30(30aH)-octaone"", 'Heterophyllin B', 'Heterophyllin B', '145459-19-4']"	778.437761	-0.0600099999999882	both	mcebio	pluskal_mce_1D3_D17_id
WBYWAXJHAXSJNI-VOTSOKGWSA-N	WBYWAXJHAXSJNI	O=C(O)C=Cc1ccccc1	O=C(O)/C=C/c1ccccc1	CINNAMIC ACID	['CINNAMIC ACID', 'TRANS-CINNAMIC ACID', '140-10-3', '621-82-9', '3-Phenylacrylic acid', '(E)-Cinnamic acid', 'trans-3-Phenylacrylic acid', '(E)-3-phenylprop-2-enoic acid', 'Phenylacrylic acid', 'Zimtsaeure', 'E-Cinnamic Acid', '3-Phenylpropenoic acid', 'trans-Cinnamate', '2-Propenoic acid, 3-phenyl-, (2E)-', '(2E)-3-phenylprop-2-enoic acid', '3-phenylprop-2-enoic acid', 'Cinnamic acid, (E)-', 'trans-beta-Carboxystyrene', '(2E)-3-Phenyl-2-propenoic acid', 'beta-Phenylacrylic acid', 'Cinnamylic acid', '(E)-cinnamate', 'Benzeneacrylic acid', 'trans-3-Phenyl-2-propenoic acid', '3-Phenyl-2-propenoic acid', 'Benzenepropenoic acid', 'FEMA No. 2288', 'CCRIS 3190', '2-Propenoic acid, 3-phenyl-, (E)-', '(E)-3-Phenyl-2-propenoic acid', 't-Cinnamic acid', 'EINECS 205-398-1', 'MFCD00004369', 'NSC 44010', 'Benzylideneacetic acid', 'UNII-U14A832J8D', 'BRN 1905952', 'CINNAMIC ACIDUM', 'AI3-23709', 'Cinnamic acid, trans-', 'Kyselina skoricove', 'PhCH=CHCO2H', 'Acidum cinnamylicum', 'U14A832J8D', '(2E)-2-Phenyl-2-propenoic acid', 'PHENYLETHYLENECARBOXYLIC ACID', 'NSC-9189', 'NSC-44010', 'Cinnamic acid(only trans)', 'NSC-623441', 'Heparin, lithium salt', '(2E)-3-phenylacrylic acid', 'CHEMBL27246', 'Cinnamic acid (natural)', 'DTXSID5022489', 'CHEBI:27386', 'CHEBI:35697', 'NSC 9189', 'cinnamate', '4-09-00-02002 (Beilstein Handbook Reference)', 'NCGC00165979-01', '352431-48-2', 'EINECS 210-708-3', 'BRN 0507757', 'AI3-00891', 'CINNAMIC ACID (MART.)', 'CINNAMIC ACID [MART.]', 'DTXCID002489', 'CINNAMIC ACID (USP-RS)', 'CINNAMIC ACID [USP-RS]', '(E)-3-phenylprop-2-enoate', 'CAS-140-10-3', '.beta.-Phenylacrylic acid', '343338-31-8', '(E)-3-Phenylacrylic acid', 'DTXSID40110056', 'trans-Zimtsaeure', 'NSC 623441', 'trans cinnamic acid', 'cinnamic acid, (trans)-(E)-isomer', '5-Thiazolamine?HCl', 'Cinnamic acid, E-', 'Cinnamic Acid Natural', 'Cinnamic Acid1511', 'trans-b-Carboxystyrene', 'Cinnamicacid(onlytrans)', 'trans-3-Phenylacrylate', '(E)-3-Phenylacrylate', 'E-3-phenylpropenoic acid', 'Trans-Cinnamic Acid,(S)', 'bmse000124', 'CINNAMIC ACID [MI]', 'SCHEMBL1332', 'trans-.beta.-Carboxystyrene', 'trans-Cinnamic acid, 97%', 'trans-Cinnamic acid, 99%', 'WLN: QV1U1R', '(E)-3-phenyl-acrylic acid', '3-phenyl-2E-propenoic acid', 'CINNAMIC ACID [FCC]', 'Zimtsaeure | trans-Cinnamate', 'CINNAMIC ACID [FHFI]', 'CINNAMIC ACID [INCI]', 'trans-3-Phenyl-2-propenoate', 'BIDD:ER0586', 'tert-.beta.-Phenylacrylic acid', 'trans-Cinnamic acid, >=99%', '(2E)-2-Phenyl-2-propenoate', '(2E)-3-Phenyl-2-propenoate', 'GTPL3203', 'CINNAMIC ACID [WHO-DD]', 'DTXCID9065316', 'BDBM16430', 'HY-N0610A', 'NSC9189', 'NSC44010', 'STR00363', 'trans-Cinnamic acid, >=99%, FG', 'Tox21_112279', 'Tox21_302137', 'BBL036895', 'NSC623441', 's3677', 'STK286093', 'AKOS000118871', 'CCG-214473', 'CS-W020005', 'trans-Cinnamic acid, analytical standard', 'NCGC00165979-04', 'NCGC00165979-06', 'NCGC00255114-01', '1ST40140', 'AC-34658', 'AS-75479', 'BP-20203', '3-Phenylacrylic acid; -Phenylacrylic acid', 'DB-003797', 'DB-215130', 'C3412', 'NS00001286', 'EN300-19599', 'trans-Cinnamic acid, purum, >=99.0% (T)', 'C00423', 'D70605', 'EN300-306004', 'AB00374254-03', 'trans-cinnamic acid (trans-3-phenylacrylic acid)', 'trans-Cinnamic Acid [Matrix for MALDI-TOF/MS]', 'A833631', 'Q164785', 'SR-05000002380', 'trans-Cinnamic acid, natural, >=99%, FCC, FG', 'Q-100150', 'SR-05000002380-1', 'W-105037', 'F2191-0134', 'trans-Cinnamic Acid Zone Refined (number of passes:40)', 'trans-Cinnamic acid; Phenylacrylic acid;Cinnamylic acid', 'Z104474406', '1BE36587-A165-4142-9340-18FFE3E03426', 'CINNAMIC ACID (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]', 'Cinnamic acid, United States Pharmacopeia (USP) Reference Standard', 'TRANS-CINNAMIC ACID (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]', 'InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6', 'TRANS-CINNAMIC-D5 ACID', 'b-Phenylacrylic acid', 'A14569', '3-Phenylacrylic acid; β-Phenylacrylic acid', 'CINNAMIC ACID', 'Cinnamic acid', '621-82-9']	148.052429	1.72969	missing	mcebio	pluskal_mce_1D3_D17_id
PFTAWBLQPZVEMU-DZGCQCFKSA-N	PFTAWBLQPZVEMU	Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1	Oc1cc(O)c2C[C@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1	(+)-catechin	"['(+)-catechin', 'Cianidanol', 'CATECHIN', '154-23-4', 'Catechuic acid', 'Catechinic acid', 'Cyanidanol', 'D-Catechin', 'Catergen', 'Cianidol', '(+)-Catechol', '(+)-Cyanidanol', 'Biocatechin', '(+)-Cyanidan-3-ol', 'D-Catechol', 'D-(+)-Catechin', 'Dexcyanidanol', 'Catechin (flavan)', 'Catechol (flavan)', '(+)-Catechin Hydrate', '(2R,3S)-Catechin', '(2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol', '3-Cyanidanol, (+)-', 'DL-Catechin', 'Cianidanolum', 'Transepar', '(2R,3S)-(+)-Catechin', 'dl-Catechol', '(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'CCRIS 6855', 'Catechin, d-', '(+)-Cianidanol', ""3,3',4',5,7-Flavanpentol"", '7295-85-4', 'KB-53', ""(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol"", 'NSC 2819', 'NSC-2819', '2,3-trans-catechin', '(+)-Cyanidanol-3', '2,3-Dihydro-4-desoxoquercetin', 'CHEBI:15600', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol', '2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-', 'Cianidanolum [INN-Latin]', 'AI3-22757', 'EINECS 205-825-1', ""(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol"", 'UNII-8R1V1STN48', 'Catechol (+)', '(+/-)-Catechin', '8R1V1STN48', 'NSC2819', ""(2R,3S)-3,3',4',5,7-Flavanpentol"", 'CATECHIN, D', '2H-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-', 'Catechu', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'CHEMBL311498', 'DTXSID3022322', '(+)-2-(3,4-Dihydroxyphenyl)-3,5,7-chromantriol', 'MFCD00075649', '5J4Y243W61', '100786-01-4', 'Gambier', 'Katha', ""trans-(+)-3,3',4',5,7-Flavanpentol"", 'Zyma', 'Cianidanolum (INN-Latin)', 'Cyanidanol-3', 'CIANIDANOL (MART.)', 'CIANIDANOL [MART.]', '(+)-Cyanidol-3', 'Cutch (dye)', ""(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol"", '(+)-CATECHIN (USP-RS)', '(+)-CATECHIN [USP-RS]', 'Catechin-(+,-) hydrate', 'Epicatechin-(-)', 'Catechin (hydrate)', 'Cianidanol [INN:JAN]', 'MLS001056745', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol', 'Catechine dl-form', '(+-)-catechin', '(+/-)-catechol', 'KB 53', 'SR-01000075742', '88191-48-4', 'SMR000326724', 'Catechinate', 'Catechuate', 'Drenoliver', 'rac-catechin', 'Tanningenic acid', 'DL-Catechine', 'UNII-5J4Y243W61', '(+)-Catechin;Cianidanol;Catechuic acid', 'Z 7300', 'Teafuran 30A', 'KXN', 'Prestwick_998', 'Sunkatol No. 1', 'EINECS 230-731-2', 'Slim 2', '2-(3,4-Dihydroxyphenyl)chromane-3,5,7-triol', 'RACEMIC CATECHIN', 'Spectrum_000395', '(+)-Catechin,(S)', '2-(3,4-Dihydroxyphenyl)-3,5,7-chromanetriol #', 'CATECHIN [MI]', 'CATECHIN, DL-', 'CATECHIN [VANDF]', 'CIANIDANOL [INN]', 'CIANIDANOL [JAN]', 'Prestwick0_000642', 'Prestwick0_000817', 'Prestwick1_000642', 'Prestwick1_000817', 'Prestwick2_000642', 'Prestwick2_000817', 'Prestwick3_000642', 'Spectrum2_000167', 'Spectrum3_000242', 'Spectrum4_001763', 'Spectrum5_000345', 'Epitope ID:116872', '(+/-)-Catechin xHydrate', 'CIANIDANOL [WHO-DD]', 'Lopac0_000219', 'SCHEMBL19741', 'BSPBio_000643', 'BSPBio_001624', 'KBioGR_002245', 'KBioSS_000875', '8001-48-7', '154-23-4 , anhydride', 'BIDD:ER0378', 'DivK1c_000647', 'SPBio_000033', 'SPBio_002564', 'SPBio_002634', 'CATECHIN DL-FORM [MI]', 'BPBio1_000709', 'cid_107957', 'DTXCID202322', '(3S,2R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'CATECHOL, (+/-)-', 'ACon1_001489', 'BDBM23416', 'BDBM60836', 'CIANIDANOL, (+/-)-', 'HMS502A09', 'KBio1_000647', 'KBio2_000875', 'KBio2_003443', 'KBio2_006011', 'KBio3_001124', 'YK-85 Light Yellow Powder 85', '4c94', 'NINDS_000647', 'DTXSID001349029', 'HMS1570A05', 'HMS1570D15', 'HMS2097A05', 'HMS3260L19', 'Pharmakon1600-00210205', '(+)-Catechin, analytical standard', 'HY-N0898', 'TNP00270', 'Tox21_500219', 'CCG-40007', 'LMPK12020001', 'NSC755824', 's3974', 's4722', 'trans3,3,4,5,7 pentahydroxyflavane', 'AKOS015960546', 'trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'CS-3759', 'DB14086', 'LP00219', 'ND-0342', 'NSC-755824', 'SDCCGMLS-0066526.P001', 'SDCCGSBI-0050207.P004', 'IDI1_000647', 'NCGC00017331-01', 'NCGC00017331-02', 'NCGC00017331-03', 'NCGC00017331-04', 'NCGC00017331-05', 'NCGC00017331-19', 'NCGC00093689-01', 'NCGC00093689-02', 'NCGC00093689-03', 'NCGC00260904-01', 'AC-11608', 'AC-35859', 'AS-72772', 'NCI60_002303', '(+)-Catechin 1000 microg/mL in Acetone', 'SBI-0050207.P003', '1ST000259', 'EU-0100219', 'NS00004541', '( inverted exclamation markA)-Catechin hydrate', '(+)-Catechin 1000 microg/mL in Acetonitrile', 'C 1251', 'C06562', 'D95105', 'H10916', 'AB00051886_13', 'EN300-6498629', '(+/-)-Catechin 1000 microg/mL in Acetonitrile', 'A809512', 'A878497', 'NATURAL BROWN 3 (CUTCH EXTRA OR GAMBIER)', 'Q415007', '(+)-CATECHIN (CONSTITUENT OF MARITIME PINE)', 'Q-100183', 'SR-01000075742-1', 'SR-01000075742-7', 'SR-01000075742-8', 'SR-01000075742-9', 'BRD-K58736316-001-07-9', 'BRD-K58736316-001-08-7', 'SR-01000075742-10', 'SR-01000075742-12', 'SR-01000075742-14', '(+)-CATECHIN (CONSTITUENT OF MARITIME PINE) [DSC]', 'D4A04A57-7609-451F-A446-53F4DFAD15F5', '(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;hydrate', '(+)-Catechin, United States Pharmacopeia (USP) Reference Standard', '(+)-CATECHIN (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', '(+)-CATECHIN (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)', '(+)-Catechin, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;hydrate', '(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate', '(2R-trans)-2-(3,4-Dihydroxyphenyl)-3-4-dihydro-2H-1-benzopyran-3,5,7-triol', '2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2R-trans)', '2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-', '2H-1-BENZOPYRAN-3,5,7-TRIOL, 2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2S,3R)-REL-', '321-01-7', 'InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s', '225937-10-0', 'STL570276', '(+)-Catechin; Cianidanol; Catechuic acid', '(+)-catechin', 'Catechin', '154-23-4']"	290.079038	-0.8753700000000004	missing	mcebio	pluskal_mce_1D3_D17_id
BAZRWWGASYWYGB-SNVBAGLBSA-N	BAZRWWGASYWYGB	NC1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1	N[C@@H]1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1	GDC-0575	['GDC-0575', '1196541-47-5', 'GDC-0575 freebase', '(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide', 'RG7741', 'GDC0575ARRY-575RG7441', 'N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide', 'ARRY-575', 'SCHEMBL618598', 'BAZRWWGASYWYGB-SNVBAGLBSA-N', 'EX-A3129', 'WXB54147', 'MFCD30530648', 'NSC808789', 's8526', 'AKOS030630127', 'NSC-808789', 'RG-7741', 'AC-35530', 'BS-14610', 'HY-112167', 'CS-0043591', 'GDC-0575 (ARRY-575, RG7741)', 'RG7741; ARRY575; AK-687476', '(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropane carboxamide', 'N-(4-((R)-3-Aminopiperidin-1-yl)-5-bromo-3H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide', 'A16811', 'ARRY-575; RG7741', 'GDC-0575', 'GDC-0575', '1196541-47-5']	377.085122	1.41176	positive	mcebio	pluskal_mce_1D3_D17_id
WTOYNNBCKUYIKC-JMSVASOKSA-N	WTOYNNBCKUYIKC	C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1	C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1	NOOTKATONE	['NOOTKATONE', '(+)-Nootkatone', '4674-50-4', 'Nootkanone', '(+/-)-Nootkatone', 'Nootkatone, (+/-)-', 'Nootkatone, (+)-', 'Nootkatone (+/-)-form [MI]', 'UNII-3K3OKV2A5A', '(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one', '3K3OKV2A5A', '(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one', '4.beta.H,5.alpha.-Eremophila-1(10),11-dien-2-one', 'IZ2Y119N4J', 'DTXSID8047050', '7betaH-Eremophila-1(10),11-dien-2-one -', 'CHEBI:81377', '(4RS,4Asr,6RS)-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone', '2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R)-', '2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R)-rel', '2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, [4R-(4.alpha.,4a.alpha.,6.beta.)]-', '28834-25-5', 'Nootkatone (natural)', '4Betah,5alpha-eremophila-1(10),11-dien-2-one', '4betaH,5alpha-Eremorphila-1(10)11-dien-2-one', '5,6-Dimethyl-8-isopropenylbicyclo(4.4.0)dec-1-en-3-one', 'nootkaton', 'UNII-IZ2Y119N4J', 'FEMA No. 3166', 'MFCD04974578', '1(10),11-Eremophiladien-2-one', '2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-4,4A-DIMETHYL-6-(1-METHYLETHENYL)-, (4R-(4.ALPHA.,4A.ALPHA.,6.BETA.))-', 'EINECS 225-124-4', 'NOOTKATONE [MI]', 'NOOTKATONE [FHFI]', '4,4a,5,6,7,8-Hexahydro-6-isopropenyl-4,4a-dimethyl-2(3H)-naphthalenone', '(+)-Nootkatone, crystalline', 'Nootkatone, >=98%, FG', '(+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one', 'SCHEMBL110855', 'CHEMBL446299', 'DTXCID6027050', 'FEMA NO. 4941', 'HSDB 8272', 'HY-N2195', 'Tox21_302385', '(+)-Nootkatone, analytical standard', 's9071', 'STL562310', '4a,5-Dimethyl-1,2,3,4,4a,5,6,7-octahydro-7-keto-3-isopropenylnaphthalene', 'AKOS015955823', 'CCG-266714', '(+)-Nootkatone, >=99.0% (GC)', 'NCGC00256230-01', '2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R-(4alpha,4aalpha,6beta))-', '4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone, (4R-(4alpha,4aalpha,6beta))-', 'AC-34548', 'AS-56160', 'XN168139', 'CAS-4674-50-4', '(+)-Nootkatone, technical, >=85% (GC)', 'CS-0019503', 'N0920', 'C17914', 'Q417896', '4.beta.H,5.alpha.-Eremorphila-1(10)11-dien-2-one', '7.BETA.H-EREMOPHILA-1(10),11-DIEN-2-ONE -', '5,6-DIMETHYL-8-ISOPROPENYL-BICYCLO(4,4,0)-DEC-1-EN-3-ONE', '4,4A,5,6,7,8-HEXAHYDRO-4,4A-DIMETHYL-6-(1-METHYLENE-ETHYL)-2(3H)-NAPHTHALENONE', '4,4A,5,6,7,8-HEXAHYDRO-6-ISO-PROPENYL-4,4A-DIMETHYL-2(3H)-NAPHTHALENONE', '(4R,4aS,6R)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone; Nootkanone', '(4R-(4alpha,4aalpha,6beta))-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylvinyl)naphthalen-2(3H)-one', '4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone, [4R-(4.alpha.,4a.alpha.,6.beta.)]-', '6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone-, [4R-(4.alpha.,4a.alpha.,6.beta.)]-', 'NOOTKATONE', 'Nootkatone', '4674-50-4']	218.167065	3.904200000000003	positive	mcebio	pluskal_mce_1D3_D18_id
MJFJKKXQDNNUJF-UHFFFAOYSA-N	MJFJKKXQDNNUJF	CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1	CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1	Metixene	"['Metixene', 'METHIXENE', 'Tremaril', 'Tremonil', '4969-02-2', '1-Methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine', 'Trest', 'Atosil', 'Methixart', 'Methixen [German]', 'Metisene [DCIT]', 'Methixen', 'Metixenum [INN-Latin]', 'Metixeno [INN-Spanish]', 'Metisene', 'Metixeno', 'Metixenum', 'Contalyl', 'Piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-', 'Metixene (INN)', '60 SJ 1977', '1-Methyl-3-(thioxanthen-9-ylmethyl) piperidine', 'Piperidine, 1-methyl-3-(thioxanthen-9-ylmethyl)-', '32VY6L26ZW', 'CHEMBL1201342', 'CHEBI:51024', 'Methixene hydrochloride hydrete', 'Methyloxan', 'Raunana', 'Tremoquil', 'Dalpan', 'METIXENE [INN]', 'metixen', 'Metixene [INN:BAN]', 'MLS002153842', 'NSC78194', 'SMR001233205', 'Metixene (*hydrochloride*)', 'Tremonil (*hydrochloride*)', 'Methixene (*hydrochloride*)', '60 SJ 1977 (*hydrochloride*)', 'EINECS 225-610-6', 'BRN 0267181', 'METHIXENE [MI]', 'Prestwick0_000491', 'Prestwick1_000491', 'Prestwick2_000491', 'Prestwick3_000491', 'METIXENE [WHO-DD]', ""9-(1'-Methylpiperidine-3'-methyl)thioxanthene"", 'NCIOpen2_008789', 'UNII-32VY6L26ZW', 'BSPBio_000381', '1-Methyl-3-(thioxanthen-9-ylmethyl)-1-piperidine', 'cid_71177', 'SCHEMBL149672', '1-Methyl-3-(9H-thioxanthen-9-yl-methyl)piperidine', 'SPBio_002302', 'BPBio1_000421', 'GTPL7232', 'DTXSID1047867', 'BDBM79211', 'AKOS015895048', 'DB00340', 'HY-120081', '1-Pipecoline, 3-(thioxanthen-9-yl)methyl-', 'CS-0069454', 'NS00009750', 'D08209', '4-27-00-01421 (Beilstein Handbook Reference)', 'A827806', 'EN300-25300514', 'L001125', 'Q1176336', 'BRD-A33711280-311-02-0', '1-METHYL-3-[(9H-THIOXANTHEN-9-YL)METHYL]PIPERIDINE', 'DB-071037', 'FT-0651957', 'FT-0653054', '7081-40-5', 'Metixene hydrochloride hydrate', 'Methixene hydrochloride', '3-((9H-Thioxanthen-9-yl)methyl)-1-methylpiperidine hydrochloride hydrate', 'Methixene HCl', 'Methixene hydrochloride [USAN]', 'SJ 1977', 'Methixene hydrochloride hydrate', 'Metixene Hydrochloride Monohydrate', 'Methixene hydrochloride monohydrate', '1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine;hydrate;hydrochloride', '84L8XK6N1G', '1-Methyl-3-(thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate', 'Piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-, hydrochloride, monohydrate', 'NSC-78194', 'SJ-1977', 'NSC 78194', 'Metixene hydrochloride (JAN)', 'Methixene hydrochloride (USAN)', 'METIXENE HYDROCHLORIDE [JAN]', 'Anhydrous metixene hydrochloride', 'Metixene hydrochloride anhydrous', 'CHEBI:51025', 'UNII-84L8XK6N1G', 'Trest (TN)', 'SCHEMBL121381', 'CHEMBL1200426', 'DTXSID00991080', 'MFCD00941488', 'AKOS015855384', 'METIXENE HYDROCHLORIDE [MART.]', 'HY-120081A', 'BS-29371', 'METIXENE HYDROCHLORIDE [EP IMPURITY]', 'CS-0085190', 'FT-0657024', 'METHIXENE HYDROCHLORIDE [ORANGE BOOK]', 'METIXENE HYDROCHLORIDE [EP MONOGRAPH]', 'C76260', 'D01871', 'A837000', 'Q27887706', '3-((9H-THIOXANTHEN-9-YL)METHYL)-1-METHYLPIPERIDINE HCL HYDRATE', '3-((9H-Thioxanthen-9-yl)methyl)-1-methylpiperidinehydrochloridehydrate', '1-Methyl-3-[(9H-thioxanthen-9-yl)methyl]piperidine--hydrogen chloride--water (1/1/1)', '3-hydroxy-2-(4-methoxyphenyl)chromen-4-one;3-((9H-Thioxanthen-9-yl)methyl)-1-methylpiperidine hydrochloride hydrate', 'Metixene', 'Metixene hydrochloride hydrate', '7081-40-5']"	309.155121	4.689560000000004	missing	mcebio	pluskal_mce_1D3_D18_id
LRSASMSXMSNRBT-UHFFFAOYSA-N	LRSASMSXMSNRBT	Cc1c(N)[nH]c(=O)nc1	Cc1c(N)[nH]c(=O)nc1	5-Methylcytosine	"['5-Methylcytosine', '554-01-8', '4-amino-5-methylpyrimidin-2(1H)-one', '2(1H)-Pyrimidinone, 4-amino-5-methyl-', 'Cytosine, 5-methyl-', '6-amino-5-methyl-1H-pyrimidin-2-one', '4-amino-5-methyl-2(1H)-pyrimidinone', '130170-01-3', '5-methyl-Cytosine', 'Cytosine, 5-methyl- (VAN)', '2-Pyrimidinol, 4-amino-5-methyl- (9CI)', '6R795CQT4H', '4-Amino-5-methyl-2-pyrimidinol', 'MFCD00233537', 'NSC-137776', '130170-00-2', '2(1H)-Pyrimidinone, 3,4-dihydro-4-imino-5-methyl-, (E)- (9CI)', '5-Methylcytosine (VAN)', '5 Methylcytosine', 'EINECS 209-058-3', 'NSC 137776', 'UNII-6R795CQT4H', '6-amino-5-methyl-1H-pyrimidin-2-one hydrochloride', '5-methyl cytosine', 'cytosine-5-carbon', '5-Methylcytosine>96', ""2'-C-MeCyt"", '6-amino-5-methyl-3-hydropyrimidin-2-one', 'METHYLCYTOSINE, 5-', 'SCHEMBL22008', '5-Methylcytosine (~90%)', '5-METHYLCYTOSINE [MI]', 'SCHEMBL14539996', 'CHEBI:27551', 'DTXSID50203948', '4-Amino-5-methyl-2-pyrimidinol #', 'NSC137776', 's6021', 'AKOS006222273', '4-amino-5-methyl-1H-pyrimidin-2-one', 'AM81335', 'CS-W008091', 'HY-W008091', 'SB55524', '4-amino-5-methyl-2-(1H)-Pyrimidinone', 'AS-17837', 'PD123960', 'SY046975', '2-PYRIMIDINOL, 4-AMINO-5-METHYL-', 'DB-007084', 'DB-271175', 'NS00014760', '4-amino-5-methyl-1,2-dihydropyrimidin-2-one', '6-amino-5-methyl-1,2-dihydropyrimidin-2-one', 'C02376', 'EN300-103021', 'A830624', 'Q238563', 'Q-101641', '1-[(AMMONIOOXY)METHYL]-2-NITROBENZENECHLORIDE', '503CC90D-7575-429C-85CB-AA8AB0E84A3A', 'Z1741980467', '4-amino-5-methylpyrimidin-2-ol', 'ALBB-021995', 'FT-0600532', '5-Methylcytosine', '5-Methylcytosine', '554-01-8']"	125.058912	0.1250900000000001	positive	mcebio	pluskal_mce_1D3_D18_id
KKGQTZUTZRNORY-UHFFFAOYSA-N	KKGQTZUTZRNORY	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	Fingolimod	['Fingolimod', '162359-55-9', '2-Amino-2-(4-octylphenethyl)propane-1,3-diol', '2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol', 'Fty-720', 'Fingolimod [INN]', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol', 'fingolimodum', 'UNII-3QN8BYN5QF', '3QN8BYN5QF', '1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-', 'CHEBI:63115', '1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-', 'Gilenya (TN)', '2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol', 'CHEMBL314854', 'DTXSID40167363', 'Fingolimod (INN)', 'FINGOLIMOD (MART.)', 'FINGOLIMOD [MART.]', 'FTY-720A', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol', '2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol', 'C19H33NO2', 'Fingolimod- Bio-X', 'FINGOLIMOD [MI]', 'FINGOLIMOD [VANDF]', 'SCHEMBL7445', 'FINGOLIMOD [WHO-DD]', 'GTPL2407', 'DTXCID0089854', 'FINGOLIMOD [ORANGE BOOK]', 'L04AA27', 'HMS3743O13', 'AMY22173', 'BCP05969', 'BDBM50158336', 'NSC755643', 's5950', 'AKOS015999594', 'DB05286', 'DB08868', 'NSC-755643', 'NCGC00188399-01', 'NCGC00188399-03', 'NCGC00188399-04', 'NCGC00188399-06', 'NCGC00188399-16', 'AC-25899', 'AS-68987', 'BF164460', 'HY-11063', 'NS00016757', '2-(4-octylphenethyl)-2-aminopropane-1,3-diol', 'D10001', 'D70458', '2-amino-2-(4-octylphenyl)ethylpropane-1,3-diol', 'EN300-18802383', 'Q425137', '2-amino-2-hydroxymethyl-4-(4-(octyl)phenyl)butanol', 'BRD-K88025533-003-01-7', '2-Amino-2-[2-(4-octyl-phenyl)-ethyl]-propane-1,3-diol', 'FingoliMod Base', '2-(4-octylphenylethyl)-2-aminopropane-1,3-diol', 'STL445699', 'DB-064455', 'FT-0660847', 'FTY720 free base', 'Fingolimod', 'Fingolimod', '162359-55-9']	307.251129	3.0948800000000007	positive	mcebio	pluskal_mce_1D3_D18_id
YOHLRCOPRAVUCJ-UHFFFAOYSA-N	YOHLRCOPRAVUCJ	COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC	COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC	c-Kit-IN-3	['c-Kit-IN-3', '2363169-01-9', 'CHEMBL4577779', '2-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)acetamide', '2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide', 'CHMFL-KIT-64', 'SCHEMBL22104156', 'GTPL10420', 'YOHLRCOPRAVUCJ-UHFFFAOYSA-N', 'BDBM50515229', 'AKOS040732692', 'compound 18 [PMID: 31250638]', 'TS-07711', 'HY-128704', 'CS-0098628', 'c-Kit-IN-3 (hydrochloride)', 'c-Kit-IN-3 hydrochloride', 'HY-128704A1', 'CS-0107041', 'c-Kit-IN-3', 'c-Kit-IN-3 (hydrochloride)', None]	516.106369	4.129610000000003	both	mcebio	pluskal_mce_1D3_D18_id
PGIOBGCIEGZHJH-UHFFFAOYSA-O	PGIOBGCIEGZHJH	COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1	COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1	Groenlandicine	['Groenlandicine', '38691-95-1', 'Tetrahydricheilanthifolinium', '16-methoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-ol', 'Benzo(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-9-hydroxy-8-methoxy-', 'Tetradehydrocheilanthifoline', 'DTXSID60191983', 'HY-N6865', 'AKOS030573592', 'AC-34258', 'Groenlandicine;Tetradehydrocheilanthifoline', 'CS-0027787', 'D85079', '16-methoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.0^{3,11.0^{4,8.0^{14,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-ol', '17-HYDROXY-16-METHOXY-5,7-DIOXA-1??-AZAPENTACYCLO[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]HENICOSA-1(13),2,4(8),9,11,14(19),15,17-OCTAEN-1-YLIUM', '17-hydroxy-16-methoxy-5,7-dioxa-1??-azapentacyclo[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]henicosa-1,3,8,10,12,14(19),15,17-octaen-1-ylium', '9-Hydroxy-8-methoxy-11,12-dihydro-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium', 'FT-0776549', 'B2703-465676', 'Groenlandicine', 'Groenlandicine', '38691-95-1']	322.107384	0.0805099999999998	both	mcebio	pluskal_mce_1D3_D18_id
NTJOBXMMWNYJFB-UHFFFAOYSA-N	NTJOBXMMWNYJFB	CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	amisulpride	['amisulpride', '71675-85-9', 'Aminosultopride', 'Solian', 'Deniban', 'Amisulprida', 'Amisulpridum', 'Socian', 'DAN 2163', 'Barhemsys', 'Amisulpride [INN]', 'Sulamid', 'Sulpitac', 'APD421', 'C17H27N3O4S', 'Amisulpridum [INN-Latin]', 'Amisulprida [INN-Spanish]', '4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide', '4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide', 'DAN-2163', 'EINECS 275-831-7', 'Amisulpride (INN)', 'NSC-760085', 'Amisulpride free base', 'DTXSID5042613', 'UNII-8110R61I4U', 'CHEBI:64045', 'APD-421', '4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide', '4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide', 'MFCD00866691', '8110R61I4U', '(+/-)-AMISULPRIDE', '4-amino-N-((1-ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide', '4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide', 'DTXCID3022613', '71675-85-9 (free base)', 'NSC 760085', 'NCGC00092310-03', 'Amisulpiride', 'Amisulpridum (INN-Latin)', 'Amisulprida (INN-Spanish)', 'AMISULPRIDE (MART.)', 'AMISULPRIDE [MART.]', 'Benzamide, 4-amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxy-', 'AMISULPRIDE (EP MONOGRAPH)', 'AMISULPRIDE [EP MONOGRAPH]', '4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-ethylsulfonyl-2-methoxybenzamide', '4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide', 'SMR000449309', 'Deniban (TN)', 'CAS-71675-85-9', 'Solian (TN)', 'Amisulpride [INN:BAN]', 'Barhemsys (TN)', '4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-anisamid', 'Amisulpride; 4-Amino-N-[[(2RS)-1-ethylpyrrolidin-2-yl]methyl]-5-(ethylsulfonyl)-2-methoxybenzamide', '(S)-Amisulpride?', '(+-)-amisulpride', 'Amisulpride- Bio-X', '(plusmn)-amisulpride', 'PS24 - Amisulpride', 'AMISULPRIDE [MI]', 'SL-91.1077', 'SCHEMBL34126', 'AMISULPRIDE [WHO-DD]', 'GTPL963', 'MLS000758258', 'MLS000759450', 'MLS001424039', 'MLS006011769', 'CHEMBL243712', 'Amisulpride, >=98% (HPLC)', 'Amisulpride, 1mg/ml in Methanol', 'BDBM81790', 'AMISULPRIDE [ORANGE BOOK]', 'N05AL05', 'Amisulpride for system suitability', 'NTJOBXMMWNYJFB-UHFFFAOYSA-N', 'BCPP000404', 'HMS2051K10', 'HMS2235M16', 'HMS3263D07', 'HMS3268L09', 'HMS3369K09', 'HMS3393K10', 'HMS3413G07', 'HMS3657E11', 'HMS3677G07', 'HMS3713N06', 'HMS3884A09', 'Pharmakon1600-01502285', 'BCP02089', 'NSC_2159', 'Tox21_113392', 'Tox21_501133', 'HB1879', 'NSC760085', 'AKOS005567252', 'Tox21_113392_1', 'AC-6820', 'BCP9000294', 'CCG-100860', 'CCG-220622', 'CCG-222437', 'CS-1791', 'DB06288', 'LP01133', 'NC00110', 'SDCCGSBI-0633795.P001', 'NCGC00092310-01', 'NCGC00092310-02', 'NCGC00092310-04', 'NCGC00092310-06', 'NCGC00092310-16', 'NCGC00261818-01', 'AS-13890', 'BA164158', 'HY-14545', 'SY052770', 'Amisulpride 100 microg/mL in Acetonitrile', 'CAS_71675-85-9', 'FT-0630805', 'NS00000416', 'S1280', 'SW197490-3', 'D07310', 'AB00639933-07', 'AB00639933-09', 'AB00639933_10', 'A837282', 'EN300-18166870', 'L000106', 'Q418785', 'SR-01000759303', 'SR-01000759303-5', 'W-104511', 'BRD-A60197193-001-05-4', 'Amisulpride, British Pharmacopoeia (BP) Reference Standard', 'Amisulpride, European Pharmacopoeia (EP) Reference Standard', '4-Amino-N-[(1-ethyl-2-pyrrolidinyl) methyl]-5-(ethylsulfonyl)-2-benzamide', '4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-benzamide', '4-amino-5-ethanesulfonyl-n-(1-ethyl-pyrrolidin-2-ylmethyl)-2-methoxy-benzamide', '4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulf onyl)-2-benzamide DAN 2163', '4-Amino-N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)- 2-methoxybenzamide', '4-azanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide', 'Amisulpride for system suitability, European Pharmacopoeia (EP) Reference Standard', 'STK635172', 'STL454297', '4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzenecarboximidic acid', 'amisulpride', 'Amisulpride', '71675-85-9']	369.172227	0.2793600000000028	positive	mcebio	pluskal_mce_1D3_D18_id
XYLJNLCSTIOKRM-UHFFFAOYSA-N	XYLJNLCSTIOKRM	Brc1c(NC2=NCCN2)ccc2nccnc12	Brc1c(NC2=NCCN2)ccc2nccnc12	brimonidine	['brimonidine', '59803-98-4', 'Bromoxidine', 'UK 14,304', '5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine', '5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine', 'brimonidinum', '5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline', '5-bromo-6-(imidazolin-2-ylamino)quinoxaline', 'UK-14304', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-', 'AGN 190342', 'brimonidina', 'E6GNX3HHTE', 'UNII-E6GNX3HHTE', 'UK 14304', 'AGN-190342', 'NSC-318825', 'BRN 0751629', 'CHEBI:3175', 'MLS000069370', 'AGN-190342 FREE BASE', 'LK 14304-18', 'UK-1430418 FREE BASE', 'MFCD00153878', 'CHEMBL844', 'SMR000058355', 'DTXSID3045221', 'Brimonidine (INN)', 'NSC 318825', 'NCGC00016069-09', 'UK14,304', 'UK 14304;AGN190342', 'BRIMONIDINE [INN]', 'UK 14304 (tartrate);AGN190342 (tartrate)', '5-Bromo-N-(2-imidazolin-2-yl)-6-quinoxalinamine', 'DTXCID1025221', 'Brimonidine [INN:BAN]', '[3H]brimonidine', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, (S-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'CAS-59803-98-4', 'SR-01000000023', 'Brimodine', '5-bromo-6-(imidazolidinylideneamino)quinoxaline', 'AGN190342', 'UK14304', 'Tocris-0425', '[3H]-UK14304', 'Opera_ID_612', 'Lopac-U-104', 'BRIMONIDINE [MI]', 'BRIMONIDINE [VANDF]', 'cid_2435', 'Lopac0_001216', 'SCHEMBL24670', 'BRIMONIDINE [WHO-DD]', 'GTPL520', 'MLS001076349', 'BIDD:GT0649', 'GTPL5386', 'BDBM34572', 'D11AX21', 'S01EA05', 'XYLJNLCSTIOKRM-UHFFFAOYSA-N', 'HMS3259P09', 'HMS3263D14', 'HMS3266O03', 'HMS3411K05', 'HMS3675K05', 'HMS3887K07', 'AMY22318', 'BCP12632', 'EX-A5415', 'HY-B0659', 'Tox21_110299', 'Tox21_501216', 'AC-162', 'NSC318825', 'PDSP1_000640', 'PDSP2_000635', 's9508', 'AKOS005267239', 'Brimonidine;AGN190342;UK14304', 'Tox21_110299_1', 'CCG-205290', 'DB00484', 'GS-3236', 'LP01216', 'NC00638', 'SDCCGSBI-0051183.P002', 'MRF-0000657', 'NCGC00016069-01', 'NCGC00016069-02', 'NCGC00016069-03', 'NCGC00016069-04', 'NCGC00016069-05', 'NCGC00016069-06', 'NCGC00016069-07', 'NCGC00016069-08', 'NCGC00016069-10', 'NCGC00016069-11', 'NCGC00016069-12', 'NCGC00016069-13', 'NCGC00016069-24', 'NCGC00023468-02', 'NCGC00023468-04', 'NCGC00023468-05', 'NCGC00023468-06', 'NCGC00023468-07', 'NCGC00261901-01', 'SY053060', 'Brimonidine 100 microg/mL in Acetonitrile', 'B4132', 'EU-0101216', 'FT-0630717', 'FT-0650586', 'NS00006954', 'EN300-50880', 'UK 14304-18', 'C07886', 'C75796', 'D07540', '5-bromo-6-(2-imidazolidinylidenamino)quinoxaline', '5-bromo-6-(2-imidazolin-2-ylamino) quinoxaline', '5-Bromo-6-(2-imidazolin-2-ylamino)-quinoxaline', '6-Quinoxalinamine,5-dihydro-1H-imidazol-2-yl)-', 'A832477', 'L000615', 'Q577377', 'SR-01000000023-2', 'SR-01000000023-4', 'BRD-K68264559-001-10-0', '5-Bromo-N-(4,5-dihydro-2-imidazolyl)quinoxalin-6-amine', 'Z608061562', '(5-Bromo-quinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine', '5-bromanyl-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine', '5-BROMO-6-(2-IMIDAZOLIN-2-YLAMINO)QUINOXALINE D-TARTRATE (1:1).', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)- (9CI)', 'N-(5-bromoquinoxalin-6-yl)imidazolidin-2-imine', '70359-46-5', 'Brimonidine (tartrate)', 'BRIMONIDINE TARTRATE', 'Alphagan', 'Brominide tartrate', 'Brimonidine tartarate', 'Qoliana', 'Lumify', 'Brimonidine L-Tartrate', 'UNII-4S9CL2DY2H', '4S9CL2DY2H', 'Bromoxidine tartrate', 'AGN 190342LF', 'AGN 190342-LF', 'UK-14304-18', 'mirvaso', '5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine (2R,3R)-2,3-dihydroxysuccinate', 'AGN-190342LF', 'DTXSID70911371', 'Cd-07805', '5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid', 'Brimonidine D-tartarate', 'AGN-190342-LF', '5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline D-tartrate (1:1)', 'CD07805/47', 'UK-1430418', 'CD-07805/47', 'COMBIGAN COMPONENT BRIMONIDINE TARTRATE', 'SIMBRINZA COMPONENT BRIMONIDINE TARTRATE', 'BRIMONIDINE TARTRATE COMPONENT OF COMBIGAN', 'BRIMONIDINE TARTRATE COMPONENT OF SIMBRINZA', '(2R,3R)-2,3-dihydroxybutanedioic acid; 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'BRIMONIDINE TARTRATE (MART.)', 'BRIMONIDINE TARTRATE [MART.]', 'BRIMONIDINE TARTRATE (USP-RS)', 'BRIMONIDINE TARTRATE [USP-RS]', '(5-Bromo-quinoxalin-6-yl)-(4,5-dihydro-1h-imidazol-2-yl)-amine L-tartrate', 'brimonidine Purite', 'Brimonidine tartrate [USAN]', '109826-56-4', 'BRIMONIDINE TARTRATE (EP MONOGRAPH)', 'BRIMONIDINE TARTRATE [EP MONOGRAPH]', 'Brimonidinne tartrate', 'BRIMONIDINE TARTRATE (USP MONOGRAPH)', 'BRIMONIDINE TARTRATE [USP MONOGRAPH]', 'OCU300', 'OCU-300', 'Alphagan-P', 'MFCD07773072', 'Brimonidine tartrate [USAN:JAN]', 'Alphagan (TN)', '304 tartrate', '5-bromo-N-', 'UK14304 tartrate', 'AGN190342 tartrate', 'UK 14304 (tartrate)', 'AGN190342 (tartrate)', 'UK 14,304 (tartrate)', 'SCHEMBL265607', 'CHEMBL1200389', 'EX-A5415A', 'HY-B0659A', 'Brimonidine tartrate (JAN/USAN)', 'BRIMONIDINE TARTRATE [JAN]', 'DTXCID501340408', 'HMS3715P18', 'LUMIFY Redness Reliever Eye Drops', 'BRIMONIDINE D-TARTRATE [MI]', 'BRIMONIDINE TARTRATE [VANDF]', 'BRIMONIDINE TARTRATE [WHO-DD]', 'AKOS016845265', 'CCG-221278', 'CS-4496', '5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine(2R,3R)-2,3-dihydroxysuccinate', 'AS-18083', 'BRIMONIDINE TARTRATE [ORANGE BOOK]', 'A19740', 'D02076', 'Brimonidine Tartrate ophthalmic solution, 0.15%', '5-bromo-6-(2-imidazolin-2-ylamino)quinoxaline d-tartrate', '(4,5-Bihydro-1H-imidazol-2-yl)quinoxalin-6-amine L-tartrate', '5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl) quinoxalin-6-amine tartrate', 'BRIMONIDINE TARTRATE 0.25% / POTASSIUM AZELOYL DIGLYCINATE 8%', '5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine mono-(2R,3R)-tartrate', '6-Quinoxalinamine, 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-,(2R,3R)-2,3-dihydroxybutanedioate(1:1)', 'UK 14304 (tartrate); AGN190342 (tartrate)', 'brimonidine', 'Brimonidine (tartrate)', '70359-46-5']	291.011957	0.95437	positive	mcebio	pluskal_mce_1D3_D18_id
UEIOLEMXCBOQAX-UHFFFAOYSA-N	UEIOLEMXCBOQAX	CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnc(C)cc3)c2n1	CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnc(C)cc3)c2n1	SM-276001	['SM-276001', '473930-22-2', '473930-22-2 (free base)', 'CHEMBL383765', '6-amino-2-(butylamino)-9-((6-methylpyridin-3-yl)methyl)-9H-purin-8-ol', '6-amino-2-(butylamino)-9-[(6-methylpyridin-3-yl)methyl]-7H-purin-8-one', 'SCHEMBL4458518', 'SCHEMBL17417198', 'UEIOLEMXCBOQAX-UHFFFAOYSA-N', 'BDBM50425245', 'AKOS040738423', 'MS-24893', 'HY-123291', 'CS-0082346', 'G17397', '2-butylamino-8-hydroxy-9-(6-methyl-3-pyridylmethyl)adenine', 'SM-276001', 'SM-276001', '473930-22-2']	327.180758	1.2663499999999996	missing	mcebio	pluskal_mce_1D3_D18_id
JZXRLKWWVNUZRB-UHFFFAOYSA-N	JZXRLKWWVNUZRB	NCCNC(=O)c1ncc(Cl)cc1	NCCNC(=O)c1ncc(Cl)cc1	Lazabemide	['Lazabemide', '103878-84-8', 'N-(2-aminoethyl)-5-chloropyridine-2-carboxamide', 'N-(2-Aminoethyl)-5-chloropicolinamide', 'Ro-19-6327', 'Lazabemide hydrate', 'Ro 19-6327/000', 'Ro 19-6327 hydrate', 'CHEMBL279390', '2-Pyridinecarboxamide, N-(2-aminoethyl)-5-chloro-', '420HD787N9', 'Ro-196327', 'N-(2-Aminoethyl)-5-chloro-2-pyridinecarboxamide hydrate', 'N-(2-Aminoethyl)-5-chloro-2-pyridinecarboxamide;N-(2-Aminoethyl)-5-chloro-2-pyridinecarboxamide', 'CCRIS 7301', 'NCGC00167737-01', 'n-(2-aminoethyl)-5-chloro-2-pyridinecarboxamide', 'Lazabemide [USAN:INN:BAN]', 'UNII-420HD787N9', 'LAZABEMIDE [MI]', 'LAZABEMIDE [INN]', 'Lazabemide (USAN/INN)', 'LAZABEMIDE [USAN]', 'Ro-19-6327/000', 'LAZABEMIDE [MART.]', 'LAZABEMIDE [WHO-DD]', 'SCHEMBL121998', 'GTPL6640', 'DTXSID2048294', 'JZXRLKWWVNUZRB-UHFFFAOYSA-N', 'BCP21224', 'BDBM50029816', 'MFCD20488051', 'AKOS006272560', 'CS-4008', 'AC-27411', 'HY-14201', 'MS-23081', 'FT-0631029', 'NS00122745', 'D04681', 'EN300-267479', 'N17089', 'A800836', 'N-(2-aminoethyl)-5-chloro-2-pyridine carboxamide', 'Q6505756', 'BRD-K51486818-002-01-2', 'Ro-19-6327;Ro 19-6327;Ro 196327', '5-Chloro-pyridine-2-carboxylic acid (2-amino-ethyl)-amide', 'DB-040491', 'Ro 19-6327', 'Lazabemide', 'Lazabemide', '103878-84-8']	199.05124	0.3687899999999998	positive	mcebio	pluskal_mce_1D3_D18_id
UCNVFOCBFJOQAL-UHFFFAOYSA-N	UCNVFOCBFJOQAL	ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	p,p'-DDE	"[""p,p'-DDE"", '72-55-9', ""4,4'-DDE"", '1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene', 'dichlorodiphenyldichloroethylene', '2,2-Bis(4-chlorophenyl)-1,1-dichloroethylene', 'DDT dehydrochloride', 'DDE', '1,1-Dichloro-2,2-bis(p-chlorophenyl)ethylene', ""DDE, p,p'-"", 'NCI-C00555', ""p,p'-Dichlorodiphenyldichloroethylene"", ""p,p'-Dichlorodiphenyl dichloroethylene"", ""p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene"", ""1,1'-(Dichloroethenylidene)bis(4-chlorobenzene)"", 'Ethylene, 1,1-dichloro-2,2-bis(p-chlorophenyl)-', '1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene', 'NSC 1153', '1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene', ""4,4'-DDE D8"", 'Dichlorodiphenyl Dichloroethylene', '68679-99-2', '1,1-Dichloro-2,2-bis(p-chlorophenyl)ethene', '1,1-Dichloro-2,2-di(p-chlorophenyl)ethylene', '2,2-Bis(4-chlorophenyl)-1,1-dichloroethene', '1,1-Bis(p-chlorophenyl)-2,2-dichloroethylene', '2,2-Bis(p-chlorophenyl)-1,1-dichloroethylene', ""1,1'-(2,2-dichloroethene-1,1-diyl)bis(4-chlorobenzene)"", 'CHEMBL363207', 'DTXSID9020374', 'CHEBI:16598', ""1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene"", '4M7FS82U08', 'NSC-1153', ""Benzene, 1,1'-(dichloroethenylidene)bis(4-chloro-"", ""Benzene, 1,1'-(dichloroethenylidene)bis[4-chloro-"", ""DDE; NSC 1153; p,p'-DDE"", ""p,p' -DDE"", ""p,p'-DDE (p,p'-Dichlorodiphenyldichloroethylene)"", 'DTXCID90374', '1-[2,2-Bis(Chloranyl)-1-(4-Chlorophenyl)ethenyl]-4-Chloranyl-Benzene', 'DDE (VAN)', 'CAS-72-55-9', ""para,para'-DDE"", 'SMR001224518', 'CCRIS 193', 'Dichlorodiphenyl dichloroethene', 'HSDB 1625', ""1,1'-(Dichloroethenylidene)bis[4-chlorobenzene]"", 'EINECS 200-784-6', 'BRN 1913355', 'UNII-4M7FS82U08', 'AI3-01715', '1,1-Dichloro-2,2-bis(para-chlorophenyl) ethylene', ""p,p'-Dichlorodiphenoldichloroethylene"", 'p,2-dichloroethylene', 'Spectrum_001941', ""4,4'-DDE 10 microg/mL in Cyclohexane"", ""4,4'-DDE 1000 microg/mL in Toluene"", ""4,4'-DDE 10 microg/mL in Acetonitrile"", 'SpecPlus_000582', ""4,4'-DDE 100 microg/mL in Cyclohexane"", 'Spectrum2_001865', 'Spectrum3_000861', 'Spectrum4_000701', 'Spectrum5_002042', ""DDE(p,p')"", 'DDE [HSDB]', 'BIDD:PXR0109', 'BSPBio_002501', 'KBioGR_001221', 'KBioSS_002495', 'SPECTRUM330072', 'WLN: GYGUYR DG&R DG', 'MLS001055473', 'MLS002152918', 'BIDD:ER0615', 'DivK1c_006678', 'SCHEMBL177472', 'SPBio_001710', '1,2-bis(p-chlorophenyl)ethene', '1,2-di(p-chlorophenyl)ethylene', '1,2-bis(p-chlorophenyl)ethylene', 'KBio1_001622', 'KBio2_002487', 'KBio2_005055', 'KBio2_007623', 'KBio3_002001', '4.4-DDE', 'NSC1153', 'HMS2230C07', 'HMS3369G06', 'HY-B1986', 'Tox21_201260', 'Tox21_300109', 'BDBM50410512', 'CCG-39403', 'MFCD00000837', 's5437', 'AKOS015902433', ""p,p'-(Dichlorodiphenyl)dichloroethylene"", 'NCGC00090888-01', 'NCGC00090888-02', 'NCGC00090888-03', 'NCGC00090888-04', 'NCGC00090888-05', 'NCGC00090888-06', 'NCGC00090888-07', 'NCGC00090888-08', 'NCGC00090888-09', 'NCGC00090888-10', 'NCGC00254155-01', 'NCGC00258812-01', 'BS-44129', 'B0133', 'CS-0014085', 'NS00002973', ""4,4'-DDE, PESTANAL(R), analytical standard"", 'A19100', ""Benzene,1'-(dichloroethenylidene)bis[4-chloro-"", 'C04596', 'D88610', 'Ethylene,1-dichloro-2,2-bis(p-chlorophenyl)-', 'Q409592', '1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene, 99%', ""1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene (DDE)"", '1-Chloro-4-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene', '1-Chloro-4-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene #', ""1,1'-(2,2-DICHLORO-1,1-ETHENEDIYL)BIS(4-CHLOROBENZENE)"", ""BENZENE, 1,1'-(2,2-DICHLOROETHENYLIDENE)BIS(4-CHLORO-"", '6WS', ""4,4'-DDE (1,1-Dichloro-2,2-bis(p-chlorophenyl)ethene)"", 'FT-0609172', '1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene 99%', ""4,4'-DDE; p,p'-Dichlorodiphenyldichloroethylene"", ""p,p'-DDE"", ""p,p'-DDE"", '72-55-9']"	315.938011	6.0784800000000025	missing	mcebio	pluskal_mce_1D3_D19_id
OPYGFNJSCUDTBT-WWLRNLOPSA-N	OPYGFNJSCUDTBT	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C	Sultamicillin (tosylate)	['Sultamicillin (tosylate)', '83105-70-8', 'Sultamicillin (tosylate)', 'Sultamicillin (tosylate)', '83105-70-8']	594.145421	-0.6433099999999978	positive	mcebio	pluskal_mce_1D3_D19_id
FIKQZQDYGXAUHC-UHFFFAOYSA-N	FIKQZQDYGXAUHC	Cc1c(C(=O)O)cc(Oc2nc3c(cc(Cl)c(-c4ccc(-c5ccccc5)cc4)c3)[nH]2)cc1	Cc1c(C(=O)O)cc(Oc2nc3c(cc(Cl)c(-c4ccc(-c5ccccc5)cc4)c3)[nH]2)cc1	MK-3903	"['MK-3903', '1219737-12-8', 'MK 3903', 'CHEMBL4082745', ""5-((6-([1,1'-biphenyl]-4-yl)-5-chloro-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid"", ""5-((5-([1,1'-biphenyl]-4-yl)-6-chloro-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid"", 'CID 45256689', 'SCHEMBL3036566', 'FIKQZQDYGXAUHC-UHFFFAOYSA-N', 'BCP29075', 'EX-A3023', 'BDBM50246120', 's8803', 'ZB1534', 'AKOS037515651', 'AKOS037648566', 'AC-36302', 'BM170833', 'BS-14627', 'HY-107988', 'CS-0031105', 'D80630', '5-((5-([1,1a?biphenyl]-4-yl)-6-chloro-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid', ""5-[(5-{[1,1'-biphenyl]-4-yl}-6-chloro-3H-1,3-benzodiazol-2-yl)oxy]-2-methylbenzoic acid"", '5-[(5-biphenyl-4-yl-6-chloro-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid', '5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid', 'MK3903', 'MK-3903', 'MK-3903', '1219737-12-8']"	454.10842	5.126520000000004	both	mcebio	pluskal_mce_1D3_D19_id
UREBDLICKHMUKA-DVTGEIKXSA-N	UREBDLICKHMUKA	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	betamethasone	['betamethasone', '378-44-9', 'Betadexamethasone', 'Flubenisolone', 'Celestene', 'Rinderon', 'Visubeta', 'Betamethazone', 'Becort', 'Desacort-Beta', 'Betamamallet', 'Betametasone', 'Betacorlan', 'Betacortril', 'Betapredol', 'Betasolon', 'Betnelan', 'Betsolan', 'Methazon', 'Bebate', 'Bedifos', 'Cidoten', 'beta-Methasone', 'beta-Methasone alcohol', 'Celestone', 'Rinderon A', 'Betametasona', 'Betamethasone cream', 'Betamethasonum', 'Betamethasone alcohol', 'SCH 4831', '9alpha-Fluoro-16beta-methylprednisolone', 'NSC-39470', '9-Fluoro-16beta-methylprednisolone', 'SCH-4831', 'Betametasona [INN-Spanish]', 'Betamethasonum [INN-Latin]', 'HSDB 3015', 'Betamethasone (Celestone)', '9-alpha-Fluoro-16-beta-methylprednisolone', 'EINECS 206-825-4', 'NSC 39470', 'Prednisolone, 9-fluoro-16beta-methyl-', 'BRN 3176546', 'FLOSTERON', 'CHEBI:3077', 'MLS000859943', 'Betamethasone, topical', 'DTXSID3022667', 'UNII-9842X06Q6M', 'MFCD00062969', '9842X06Q6M', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11.beta.,16.beta.)-', 'DTXCID002667', 'Corticosterone, 1-dehydro-9-fluoro-17-hydroxy-16beta-methyl-', 'EC 206-825-4', 'Betametasone [DCIT]', '4-08-00-03501 (Beilstein Handbook Reference)', 'NSC39470', 'NCS-39470', 'NCGC00164401-01', 'Betamethasone [USAN:USP:INN:BAN:JAN]', 'SMR000058601', '9a-Fluoro-11b,17a,21-trihydroxy-16b-methylpregna-1,4-diene-3,20-dione', 'Betametasona (INN-Spanish)', 'Betamethasonum (INN-Latin)', '16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dione', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'BETAMETHASONE (MART.)', 'BETAMETHASONE [MART.]', 'BETAMETHASONE (USP-RS)', 'BETAMETHASONE [USP-RS]', '.beta.-Methasone', 'BETAMETHASONE (EP IMPURITY)', 'BETAMETHASONE [EP IMPURITY]', 'BETAMETHASONE (EP MONOGRAPH)', 'BETAMETHASONE [EP MONOGRAPH]', 'BETAMETHASONE (USP MONOGRAPH)', 'BETAMETHASONE [USP MONOGRAPH]', '9-Fluoro-16.beta.-methylprednisolone', 'Rinderon (TN)', 'Betamethasone (USAN:USP:INN:BAN:JAN)', '.beta.-Methasone alcohol', '9.alpha.-Fluoro-16.beta.-methylprednisolone', 'DEXAMETHASONE IMPURITY B (EP IMPURITY)', 'DEXAMETHASONE IMPURITY B [EP IMPURITY]', 'Desacort-.beta.', '(11beta,16beta)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '.beta.-Corlan', '9alpha-Fluoro-11beta,17alpha,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione', 'NCGC00091019-08', 'CAS-378-44-9', 'Prestwick_703', 'Prednisolone, 9-fluoro-16.beta.-methyl-', '9-Fluoro-11-beta,17,21-trihydroxy-16-beta-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11beta,16beta)-', 'Betamethasone, >=98%', 'Prestwick0_000362', 'Prestwick1_000362', 'Prestwick2_000362', 'Prestwick3_000362', 'BETAMETHASONE [MI]', 'CHEMBL632', 'BETAMETHASONE [INN]', 'BETAMETHASONE [JAN]', 'cid_9782', 'SCHEMBL4565', '16-beta-Methyl-1,4-pregnadiene-9-alpha-fluoro-11-beta,17-alpha,21-triol-3,20-dione', '9-alpha-Fluoro-16-beta-methyl-1,4-pregnadiene-11-beta,17-alpha,21-triol-3,20-dione', 'BETAMETHASONE [USAN]', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-16beta-methyl-', 'BIDD:PXR0047', 'BETAMETHASONE [VANDF]', 'BSPBio_000483', 'MLS001066413', 'MLS001332616', 'MLS002153244', 'SPBio_002404', 'BETAMETHASONE [WHO-DD]', 'BETAMETHASONE [WHO-IP]', 'Corticosterone, 1-dehydro-9-fluoro-17-hydroxy-16.beta.-methyl-', 'BPBio1_000533', 'GTPL7061', 'BDBM73823', 'A07EA04', 'Betamethasone (JP17/USP/INN)', 'C05AA05', 'D07AC01', 'D07XC01', 'H02AB01', 'R03BA04', 'S01BA06', 'S01CB04', 'S02BA07', 'S03BA03', 'BCPP000345', 'HMS1569I05', 'HMS2096I05', 'HMS2233I08', 'HMS3713I05', 'BETAMETHASONE [ORANGE BOOK]', 'BCP02020', 'Tox21_112115', 'Tox21_301455', 'MFCD00062929', 's1500', 'BETAMETHASONUM [WHO-IP LATIN]', 'AKOS008901360', 'AKOS015894863', 'Tox21_112115_1', 'BCP9000393', 'CCG-220362', 'CS-1897', 'DB00443', 'KS-5302', '9-Fluoro-11.beta.,17,21-trihydroxy-16.beta.-methylpregna-1,4-diene-3,20-dione', 'SMP1_000043', 'NCGC00164401-02', 'NCGC00164401-03', 'NCGC00255195-01', 'HY-13570', 'BETAMETHASONE DIPROPIONATE IMPURITY A', 'B1837', 'Betamethasone 100 microg/mL in Acetonitrile', 'D1961', 'NS00073847', 'Betamethasone, meets USP testing specifications', 'C06848', 'D00244', 'D88866', 'EN300-119511', 'Betamethasone, VETRANAL(TM), analytical standard', 'Q416132', 'SR-01000780582', 'SR-01000780582-2', 'W-106509', 'BETAMETHASONE ACETATE IMPURITY A [EP IMPURITY]', 'BETAMETHASONE VALERATE IMPURITY A [EP IMPURITY]', 'BRD-K39188321-001-03-9', 'Z1521553714', 'Betamethasone, British Pharmacopoeia (BP) Reference Standard', 'Betamethasone, European Pharmacopoeia (EP) Reference Standard', 'Betamethasone, pharmaceutical impurity standard, >=95.0% (HPLC)', 'Betamethasone, United States Pharmacopeia (USP) Reference Standard', '(11.beta.,16.beta.)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '9-.alpha.-Fluoro-11-.beta.,17,21-trihydroxy-16-.beta.-methylpregna-1,4-diene-3,20-dione', '9-FLUORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE.', '9-fluoro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione', '9alpha-Fluoro-11beta,17alpha,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', '9alpha-Fluoro-16beta-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'Betamethasone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.beta.-methyl-', 'Pregna-1,4-diene-3,20-dione, 9alpha-fluoro-11beta,17alpha,21-trihydroxy-16beta-methyl-', '(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '16-.beta.-Methyl-1,4-pregnadiene-9-.alpha.-fluoro-11-.beta.,17-.alpha.,21-triol-3,20-dione', '9-.alpha.-Fluoro-11-.beta.,17-.alpha.,21-trihydroxy-16-.beta.-methylpregna-1,4-diene-3,20-dione', '9-.alpha.-Fluoro-16-.beta.-methyl-1,4-pregnadiene-11-.beta.,17-.alpha.,21-triol-3,20-dione', '9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione, (11.beta.,16.beta.) #', 'Betamethasone Dipropionate EP Impurity A', 'BETAMETHASONE VALERATE IMPURITY A [ EP IMPURITY]', 'Betamethasone; 9-Fluoro-11?,17,21-trihydroxy-16?-methylpregna-1,4-diene-3,20-dione; (11?,16?)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione; 9?-Fluoro-16?-methylprednisolone', 'betamethasone', 'Betamethasone', '378-44-9']	392.199902	1.8957	both	mcebio	pluskal_mce_1D3_D19_id
YNNUSGIPVFPVBX-NHCUHLMSSA-N	YNNUSGIPVFPVBX	CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1	CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1	clemastine	['clemastine', '15686-51-8', 'Meclastin', 'Mecloprodin', 'Clemastina', 'Clemastinum [INN-Latin]', 'Clemastina [INN-Spanish]', 'HS-592', 'Clemastinum', 'Clemastin', '(+)-(2R)-2-(2-(((R)-p-Chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine', 'UNII-95QN29S1ID', '95QN29S1ID', 'CHEBI:3738', 'Pyrrolidine, 2-(2-(1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methyl-, (R-(R*,R*))-', 'NSC-756685', '2-(2-(4-Chlor-alpha-methylbenzhydryloxy)ethyl)-1-methylpyrrolidin', 'CHEMBL1626', '(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine', 'DTXSID2022832', '(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine', '(+)-(2R)-2-[2-[[(R)-p-Chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine', 'NSC 756685', 'Clemastinum (INN-Latin)', 'Clemastina (INN-Spanish)', 'HS 592', 'MLS002154260', '(R)-2-(2-((R)-1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine', 'PYRROLIDINE, 2-(2-(1-(4-CHLOROPHENYL)-1-PHENYLETHOXY)ETHYL)-1-METHYL-, (R-(R*,R*))', 'CLEMASTINE [USAN]', 'Tavist (*Fumarate*)', 'NCGC00016710-01', 'SMR001233520', 'CAS-14976-57-9', 'Clemastine [USAN:INN:BAN]', '(2R)-2-(2-((1R)-1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine', '(R)-2-[2-[(R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine', '63813-90-1', 'Tocris-1453', 'CLEMASTINE [INN]', 'Prestwick0_000306', 'Prestwick1_000306', 'Prestwick2_000306', 'Prestwick3_000306', 'Spectrum2_000689', 'Spectrum3_000353', 'Spectrum4_000955', 'Spectrum5_001520', 'Lopac-C-8903', 'CLEMASTINE [VANDF]', 'SCHEMBL4178', 'CLEMASTINE [WHO-DD]', 'BSPBio_000272', 'BSPBio_002045', 'KBioGR_001570', 'BIDD:GT0391', 'DivK1c_000285', 'SPBio_000817', 'SPBio_002491', 'BPBio1_000300', 'DTXCID502832', 'GTPL6063', 'BDBM94606', 'KBio1_000285', 'KBio3_001265', 'D04AA14', 'R06AA04', 'cid_45479735', 'NINDS_000285', 'HMS2089I22', 'KUC112480N', 'HY-B0298', 'BDBM50253157', 'DL-247', '2(R)-[2-[(1R)-(4-Chlorophenyl)-1-phenyl-ethoxy]ethyl-1-methylpyrrolidine', 'AKOS040744480', 'DB00283', '(2R)-2-(2-{[(1R)-1-(4-chlorophenyl)-1-phenylethyl]oxy}ethyl)-1-methylpyrrolidine', 'IDI1_000285', 'NCGC00015281-01', 'NCGC00016710-02', 'NCGC00025168-01', 'KSC-315-033-', 'TS-08087', 'SBI-0052796.P003', 'CS-0009288', 'NS00126977', 'EN300-708799', 'AB00053766-06', 'AB00053766-07', 'AB00053766_08', 'AB00053766_09', 'Q418145', 'BRD-K30240666-051-05-0', 'BRD-K30240666-051-08-4', '(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine', '(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine;fumarate', 'Pyrrolidine,2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-,(r*,r*)-(+-)-', '(+)-(2R)-2-(-(((R)-P-CHLORO-.ALPHA.-METHYL-.ALPHA.-PHENYLBENZYL)OXY)ETHYL)-1-METHYLPYRROLIDINE', '(+)-(2R)-2-(-(((R)-P-CHLORO-alpha-METHYL-alpha-PHENYLBENZYL)OXY)ETHYL)-1-METHYLPYRROLIDINE', '(E)-2-butenedioate;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine', '(E)-but-2-enedioate;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine', '(E)-but-2-enedioate;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine', 'Tavegil', 'HS592', '14976-57-9', 'Clemastine (fumarate)', 'CLEMASTINE FUMARATE', 'Tavist', 'Agasten', 'Clemastine hydrogen fumarate', 'Meclastine fumarate', '(R)-2-(2-((R)-1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine fumarate', 'CHEBI:3739', 'Mecloprodine', 'Aloginan', 'DTXSID6047785', 'Xolamin', '19259EGQ3D', '(+)-(2R)-2-(2-(((R)-p-Chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine fumarate (1:1)', '14976-57-9 (FUMARATE)', 'Alphamin', 'Anhistan', 'Clemanil', 'Fuluminol', 'Inbestan', 'Kinotomin', 'Lacretin', 'Lecasol', 'Maikohis', 'Marsthine', 'Masletine', 'Piloral', 'Reconin', 'Tavegyl', 'Trabest', 'Mallermin-F', 'Telgin-G', 'Tavist-1', 'Pyrrolidine, 2-(2-(1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methyl-, (R-(R*,R*))-, (E)-2-butenedioate (1:1)', 'DTXCID6027765', 'HS-592;Meclastine', 'Meclastine hydrogen fumarate', '(2E)-but-2-enedioic acid; (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine', '(E)-but-2-enedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine', 'HSDB 6507', 'Topcare dayhist allergy', 'Contac 12 Hour Allergy', 'EINECS 239-055-2', 'Clemastine for system suitability', 'UNII-19259EGQ3D', '(R)-2-[2-[(R)-1-(4-Chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine fumarate', 'Prestwick_680', 'HS-592 (fumarate);Meclastine (fumarate)', 'Meclastine (fumarate)', 'Clemastinefumarate,(S)', 'Clemastine fumarate [USAN:USP:BAN:JAN]', 'HS-592 (fumarate)', '(+)-2-(2-((p-Chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methyl pyrrolidine fumarate', 'SCHEMBL33403', 'SCHEMBL41468', 'SPECTRUM1500191', 'CHEMBL1200795', 'HMS500O07', 'HY-B0298A', 'CLEMASTINE FUMARATE [JAN]', 'CLEMASTINE FUMARATE [HSDB]', 'CLEMASTINE FUMARATE [USAN]', 'HMS1568N14', 'HMS1920O13', 'HMS2091E20', 'HMS2095N14', 'HMS3267L12', 'HMS3412B19', 'HMS3676B19', 'HMS3712N14', 'HMS3884K12', 'Pharmakon1600-01500191', 'CLEMASTINE FUMARATE [VANDF]', 'BCP27945', 'CLEMASTINE FUMARATE [MART.]', 'Tox21_110574', 'CCG-40028', 'CLEMASTINE FUMARATE [USP-RS]', 'CLEMASTINE FUMARATE [WHO-DD]', 'MFCD00137486', 'NSC756685', 's1847', 'AKOS015896237', 'AKOS037643271', 'Tox21_110574_1', 'AC-1338', 'CLEMASTINE FUMARATE [ORANGE BOOK]', 'CLEMASTINE HYDROGEN FUMARATE [MI]', 'NCGC00016710-05', 'NCGC00180903-01', 'NCGC00180903-02', '(R-(R*,R*))-2-(2-(1-(p-Chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidinium hydrogen fumarate', 'AS-12093', 'BC164321', 'CLEMASTINE FUMARATE [EP MONOGRAPH]', 'Pyrrolidine, 2-(2-((p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methyl-, (+)-, fumarate (1:1)', 'CLEMASTINE FUMARATE [USP MONOGRAPH]', 'Clemastine fumarate salt, >=98% (HPLC)', 'SW196835-3', 'TAVIST-D COMPONENT CLEMASTINE FUMARATE', 'H10994', 'CLEMASTINE FUMARATE COMPONENT OF TAVIST-D', 'SR-05000001590', 'SR-05000001590-1', 'Q27106180', 'Clemastine fumarate, European Pharmacopoeia (EP) Reference Standard', 'Clemastine fumarate, United States Pharmacopeia (USP) Reference Standard', '(2R)-2-[2-[(1R)-1-(4-Chlorophenylethoxy]ethyl]-1-methyl-2-pyrrolidine fumarate', 'Clemastine for system suitability, European Pharmacopoeia (EP) Reference Standard', '(+)-(2R)-2-(2-(((R)-P-CHLORO-.ALPHA.-METHYL-.ALPHA.-PHENYLBENZYL)OXY)ETHYL)-1-METHYLPYRROLIDINE FUMARATE (1:1)', '(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidin-1-ium;(E)-4-hydroxy-4-oxobut-2-enoate', '(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine (2E)-but-2-enedioate', '(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidinium (2E)-3-carboxyprop-2-enoate', 'Pyrrolidine,2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-, (2R)-,(2E)-2-butenedioate (1:1)', 'HS-592 (fumarate); Meclastine (fumarate)', 'clemastine', 'Clemastine (fumarate)', '14976-57-9']	343.170292	4.994980000000004	missing	mcebio	pluskal_mce_1D3_D19_id
RKEWSXXUOLRFBX-UHFFFAOYSA-N	RKEWSXXUOLRFBX	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1	Pimavanserin	"['Pimavanserin', '706779-91-1', 'ACP-103', '1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea', 'Pimavanserin [INN]', 'Pimavanserin free base', 'UNII-JZ963P0DIK', 'JZ963P0DIK', 'Pimavanserin(ACP-103)', 'Nuplazid (proposed trade name)', 'CHEBI:133017', '706779-91-1 (free base)', ""N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl) carbamide"", '1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea', ""N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl)carbamide"", 'pimavanserina', 'pimavanserine', 'pimavanserinum', 'Pimanavserin', '1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-{[4-(2-methylpropoxy)phenyl]methyl}urea', ""N-((4-fluorophenyl)methyl)-N-(1-methylpiperidin-4-yl)-N'-((4-(2-methylpropoxy)phenyl)methyl)urea"", ""N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea"", 'methyltrimethylacetate', 'AC-5273', '706782-28-7', 'PIMAVANSERIN [MI]', 'PIMAVANSERIN [WHO-DD]', 'SCHEMBL675165', 'GTPL8423', 'CHEMBL2111101', 'DTXSID90990906', 'N05AX17', 'RKEWSXXUOLRFBX-UHFFFAOYSA-N', 'BDBM139370', 'HMS3742A03', 'BCP11618', 'EX-A4895', 'AKOS015902593', 'CS-3378', 'DB05316', 'ME-0240', 'SB16963', 'NCGC00390656-01', 'NCGC00390656-02', 'HY-14557', 'NS00071545', 'A836958', 'EN300-19659487', 'J-503297', 'Q7194603', ""N-[(4-Fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N'-[[4-(2-methylpropoxy)phenyl]methyl]-urea; N-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide; Pimavanserin"", ""N-[(4-Fluorophenyl)Methyl]-N-(1-Methyl-4-piperidinyl)-N'-[[4-(2-Methylpropoxy)phenyl]Methyl]urea;"", 'MFCD09953792', 'FT-0653701', 'A14434', 'Pimavanserin tartrate', 'Nuplazid', 'UNII-NA83F1SJSR', 'ACP 103', 'Pimavanserin tartrate [USAN]', 'pimavanserin hemitartrate', '706782-28-7 (tartrate)', 'NA83F1SJSR', 'Bis(1-(4-Fluorobenzyl)-1-(1-methylpiperidin-4-yl)-3-(4-(2-methylpropoxy)benzyl)urea) (2R,3R)-2,3-dihydroxybutanedioate', 'Pimavanserin tartrate (USAN)', ""Urea, N-((4-fluorophenyl)methyl)-N-(1-methyl-4-piperidinyl)-N'-((4-(2-methylpropoxy)phenyl)methyl)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)"", '1-(4-fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea,  ((2R,3R)-2,3-dihydroxysuccinate) (2:1)', 'Nuplazide (TN)', 'Bis[1-(4-fluorobenzyl)-1-(1-methylpiperidin-4-yl)-3-[4-(2-methylpropoxy)benzyl]urea] (2R,3R)-2,3-dihydroxybutanedioate', 'ACP-103 tartrate', 'ACP-103 hemitartrate', 'Pimavanserin tartrate- Bio-X', 'DTXSID50220958', 'CHEBI:133014', 'HMS3886L06', 'PIMAVANSERIN TARTRATE [MI]', 'Pimavanserin Dihydroxysuccinate(2:1)', 's8183', 'AKOS027327334', 'PIMAVANSERIN TARTRATE [WHO-DD]', 'CCG-270608', '1-(4-fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea (2R,3R)-2,3-dihydroxysuccinate', 'AC-29901', 'AS-56699', 'BP164269', ""N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl) carbamide (2R,3R)-dihydroxybutanedioate (2:1)"", 'PIMAVANSERIN TARTRATE [ORANGE BOOK]', 'D08969', 'Q27284759', '(2R,3R)-2,3-dihydroxybutanedioic acid; bis(1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-{[4-(2-methylpropoxy)phenyl]methyl}urea)', 'bis(4-{[(4-fluorophenyl)methyl]({[4-(2-methylpropoxy)phenyl]methyl}carbamoyl)amino}-1-methylpiperidin-1-ium) (2R,3R)-2,3-dihydroxybutanedioate', ""bis{N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea} (2R,3R)-2,3-dihydroxybutanedioate"", 'Pimavanserin', 'Pimavanserin tartrate', '706782-28-7']"	427.263506	4.094670000000003	positive	mcebio	pluskal_mce_1D3_D19_id
NYSDRDDQELAVKP-SFHVURJKSA-N	NYSDRDDQELAVKP	O=C(NCCN1CCN(c2c3OCC(CO)Oc3ccc2)CC1)c1ccc(F)cc1	O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1	Flesinoxan	['Flesinoxan', 'Flesinoxan [INN]', '98206-10-1', '4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide', 'Flesinoxan (INN)', '3V574S89E1', '(+)-(S)-p-Fluoro-N-(2-(4-(2-(hydroxymethyl)-1,4-benzodioxan-5-yl)-1-piperazinyl)ethyl)benzamide', '4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide', 'UNII-3V574S89E1', '(+)-flesinoxan', 'FLESINOXAN [MI]', 'GTPL1', 'SCHEMBL220401', 'CHEMBL1742477', 'NYSDRDDQELAVKP-SFHVURJKSA-N', 'BDBM50454759', 'PDSP1_000766', 'PDSP2_000754', 'Benzamide, N-(2-(4-((2R)-2,3-dihydro-2-(hydroxymethyl)-1,4-benzodioxin-5-yl)-1-piperazinyl)ethyl)-4-fluoro-', 'Benzamide, N-(2-(4-(2,3-dihydro-2-(hydroxymethyl)-1,4-benzodioxin-5-yl)-1-piperazinyl)ethyl)-4-fluoro-, (R)-', 'DU-29,373', 'D02568', 'Q5458730', '(S)-4-fluoro-N-(2-(4-(2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-5-yl)piperazin-1-yl)ethyl)benzamide', '4-fluoro-N-[2-[4-[(3S)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]piperazin-1-yl]ethyl]benzamide', '(?)-Flesinoxan', 'Flesinoxan', 'Flesinoxan', '98206-10-1']	415.190735	0.1496600000000012	both	mcebio	pluskal_mce_1D3_D19_id
HDAMOICMOAXFLJ-UHFFFAOYSA-N	HDAMOICMOAXFLJ	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	Methylbenactyzium	['Methylbenactyzium', 'Diethyllachesine', '13473-61-5', 'Methylbenactyzium ion', 'Methylbenactyzium cation', '38C3R34UK2', 'DIETHYL-[2-[2-HYDROXY-2,2-DI(PHENYL)ACETYL]OXYETHYL]-METHYLAZANIUM', 'NCGC00181082-01', 'UNII-38C3R34UK2', 'DIETHYL-(2-(2-HYDROXY-2,2-DI(PHENYL)ACETYL)OXYETHYL)-METHYLAZANIUM', 'methylbenactyzium-bromide', 'diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium', 'Ethanaminium, N,N-diethyl-2-((hydroxydiphenylacetyl)oxy)-N-methyl-', 'SCHEMBL669744', 'CHEMBL1996652', 'DTXSID20158916', 'HDAMOICMOAXFLJ-UHFFFAOYSA-N', 'METHYLBENACTYZIUM [WHO-DD]', 'AKOS040766815', 'DB13181', 'NS00009637', 'Q27256775', 'Ammonium, diethyl(2-hydroxyethyl)methyl-, benzilate (ester)', 'N,N-DIETHYL-2-((HYDROXY(DIPHENYL)ACETYL)OXY)-N-METHYLETHANAMINIUM', 'N,N-Diethyl-2-[2-hydroxy(diphenyl)acetoxy]-N-methylethanaminium iodide', 'ETHANAMINIUM, N,N-DIETHYL-2-((2-HYDROXY-2,2-DIPHENYLACETYL)OXY)-N-METHYL-', '3166-62-9', 'Methylbenactyzium Bromide', 'Gastrimade', 'Noinarin', 'Paragone', 'Semulgin', 'Igsain', 'Benzactyzine methobromide', 'Alsain', 'Apulcin', 'Finalin', 'Sanrine', 'Final', 'Neo-aspamin', 'N,N-Diethyl-2-(2-hydroxy-2,2-diphenylacetoxy)-N-methylethanaminium bromide', 'BENACTYZINE METHOBROMIDE', 'Benzactyzine methylbromide', 'Benactyzine methyl bromide', 'Spatomac', 'Diethylaminoethyl diphenylglycolate methobromide', 'NSC-11525', 'Diethyl(2-hydroxyethyl)methylammonium bromide benzilate', 'Methylbenactyzine bromide', 'DTXSID2046832', 'M35Q3X4F69', 'diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium;bromide', 'Filcilin', 'Methyl benactyzium bromide', 'FWH-101', 'Methylbenactyzii bromidum', 'Bromuro de metilbenacticio', 'EINECS 221-628-3', 'ENT 26656', 'Methylbenactyzium bromide [INN:JAN]', 'NSC 11525', 'Methylbenactyzii bromidum [INN-Latin]', 'Bromure de methylbenactyzium', 'Bromuro de metilbenacticio [INN-Spanish]', 'Bromure de methylbenactyzium [INN-French]', 'UNII-M35Q3X4F69', 'AI3-26656', 'Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, benzilate', 'Diethyl(2-hydroxyethyl)methylammonium bromide, benzilate (ester)', 'Ammonium, bromide, benzilate', 'SCHEMBL60901', 'CHEMBL2106570', 'DTXCID9032371', 'CHEBI:31834', 'HMS3885P10', 'HY-B2070', 'NSC11525', 'Tox21_112701', 'Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, benzilate (ester)', 'BDBM50491133', 'BENACTYZINE METHOBROMIDE [MI]', 'ENT-26656', 'MFCD00210328', 's4624', 'AKOS015915023', 'diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium,bromide', 'Ethanaminium, N,N-diethyl-2-((hydroxydiphenylacetyl)oxy)-N-methyl-, bromide', 'Methylbenactyzium bromide (JP17/INN)', 'CCG-268910', 'CS-7909', 'METHYLBENACTYZIUM BROMIDE [INN]', 'METHYLBENACTYZIUM BROMIDE [JAN]', 'METHYLBENACTYZIUM BROMIDE [MART.]', 'AS-50336', 'METHYLBENACTYZIUM BROMIDE [WHO-DD]', 'CAS-3166-62-9', 'FT-0653810', 'D01315', 'O12004', 'A820946', 'W-109028', 'Q27283425', 'Benzilic acid, ester with diethyl(2-hydroxyethyl)methylammonium bromide', 'Ethanaminium, N,N-diethyl-2-[(hydroxydiphenylacetyl)oxy]-N-methyl-,bromide', 'Ethanaminium,N-diethyl-2-[(hydroxydiphenylacetyl)oxy]-N-methyl-, bromide', 'N,N-Diethyl-2-(2-hydroxy-2,2-diphenylacetoxy)-N-methylethanaminiumbromide', 'Methylbenactyzium', 'Methylbenactyzium Bromide', '3166-62-9']	342.20637	2.8426800000000005	positive	mcebio	pluskal_mce_1D3_D19_id
LMHJFKYQYDSOQO-UHFFFAOYSA-N	LMHJFKYQYDSOQO	CCCCCC(O)CCCC(=O)O	CCCCCC(O)CCCC(=O)O	5-HYDROXYDECANOIC ACID	['5-HYDROXYDECANOIC ACID', '624-00-0', 'Decanoic acid, 5-hydroxy-', '5-hydroxydecanoate', '5-hydroxy-decanoic acid', '5-hydroxy capric acid', '5-Hydroxycapric acid', 'xi-5-Hydroxydecanoic acid', 'Lopac0_000628', 'BSPBio_001564', 'KBioGR_000284', 'KBioSS_000284', 'SCHEMBL316603', 'CHEMBL1373782', 'KBio2_000284', 'KBio2_002852', 'KBio2_005420', 'KBio3_000567', 'KBio3_000568', 'DTXSID10977956', 'CHEBI:165412', 'LMHJFKYQYDSOQO-UHFFFAOYSA-N', 'Bio1_000355', 'Bio1_000844', 'Bio1_001333', 'Bio2_000284', 'Bio2_000764', 'HMS1791O06', 'HMS1989O06', 'HMS3402O06', 'LMFA01050032', 'AKOS006294395', 'SDCCGSBI-0050609.P002', 'IDI1_034034', 'NCGC00163138-01', 'NCGC00163138-02', 'NCGC00163138-03', 'HY-155941', 'CS-0890161', 'M-14157', '71186-53-3', '5-Hydroxydecanoate (sodium)', 'Sodium 5-hydroxydecanoate', '5-Hydroxydecanoic acid sodium salt', '5-hydroxydecanoic acid sodium', 'sodium;5-hydroxydecanoate', '5-hydroxydecanoate sodium salt', 'MFCD00153808', '5-hydroxydecanoate sodium', 'SCHEMBL1320607', 'CHEMBL1255658', '5-Hydroxycapric acid sodium salt', 'DTXSID101017457', 'HMS1361O06', 'HMS3261N18', 'Tox21_500628', '5-HD;5-hydroxydecanoate sodium salt', 'CCG-221932', 'LP00628', 'NCGC00016152-02', 'NCGC00093996-01', 'NCGC00261313-01', 'AS-62047', 'HY-136615', 'CS-0132368', 'EU-0100628', 'H-135', 'E78186', '5-Hydroxydecanoic acid sodium salt, >=97% (HPLC)', '5-HYDROXYDECANOIC ACID', '5-Hydroxydecanoate (sodium)', '71186-53-3']	188.141244	2.1825	negative	mcebio	pluskal_mce_1D3_D19_id
OKGRRPCHOJYNKX-APMSXLJSSA-N	OKGRRPCHOJYNKX	CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C	C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	Mogroside IV-A	['Mogroside IV-A', 'Mogroside IVa', '88901-41-1', 'MogrosideIV-A', 'CHEBI:229958', 'HY-N6942', 'AKOS040760561', 'AC-34470', 'MS-31991', 'CS-0027935', 'Mogroside IV-A', 'Mogroside IV-A', '88901-41-1']	1124.597854	-3.2317999999999785	both	mcebio	pluskal_mce_1D3_D19_id
OUZWUKMCLIBBOG-UHFFFAOYSA-N	OUZWUKMCLIBBOG	CCOc1cc2c(cc1)nc(S(N)(=O)=O)s2	CCOc1cc2c(cc1)nc(S(N)(=O)=O)s2	ethoxzolamide	['ethoxzolamide', '452-35-7', 'Ethoxyzolamide', '6-Ethoxy-2-benzothiazolesulfonamide', 'Ethoxazolamide', 'Ethamide', 'Cardrase', 'Etoxzolamide', 'Glaucotensil', '6-Ethoxy-1,3-benzothiazole-2-sulfonamide', 'Diuretic C', 'Mingoral', '2-Benzothiazolesulfonamide, 6-ethoxy-', 'Redupresin', '6-Ethoxybenzo[d]thiazole-2-sulfonamide', '6-Ethoxyzolamide', '6-Ethoxybenzothiazole-2-sulfonamide', 'U-4191', 'NSC 10679', 'HSDB 3268', 'EINECS 207-199-5', 'NSC-10679', 'UNII-Z52H4811WX', 'BRN 0212240', 'Ethoxzolamide [USP]', 'DTXSID1023021', 'AI3-50805', 'CHEBI:101096', 'Z52H4811WX', '6-Ethoxy-benzothiazole-2-sulfonic acid amide', 'CHEMBL18', 'Redupresin;L-643786;PNU-4191', 'MLS000028637', 'DTXCID303021', '4-27-00-04404 (Beilstein Handbook Reference)', 'NSC10679', 'MFCD00057089', 'Ethoxzolamide (USP)', 'NCGC00018249-04', 'SMR000059148', '6-Ethoxybenzothiazole-2-sulphonamide', 'Cardrase (TN)', 'CAS-452-35-7', 'EZL', 'Athamid', '3caj', '3dcw', '3mdz', 'Ethoxzolamide, EZM', '6-Ethoxy-2-benzothiazole8ulfonamide', '3dd0', 'Opera_ID_1207', 'ETHOXZOLAMIDE [MI]', '6-(ethyloxy)-1,3-benzothiazole-2-sulfonamide', 'ETHOXZOLAMIDE [HSDB]', 'SCHEMBL63941', 'MLS001077357', 'ETHOXZOLAMIDE [WHO-DD]', 'GTPL6814', 'BDBM10882', 'HMS2093J03', 'HMS2094M03', 'HMS2233N09', 'HMS3373K15', 'HMS3715F20', 'HMS3746M15', 'Pharmakon1600-01505426', 'ETHOXZOLAMIDE [ORANGE BOOK]', 'BCP24088', 'HY-B1480', 'PNU-4191', 'Tox21_110848', '6-ethoxy-2-benzothiazole sulfonamide', 'NSC759129', 'WLN: T56 BN DSJ CSZW GO2', 'AKOS015915628', 'Tox21_110848_1', 'CCG-213432', 'CS-7836', 'DB00311', 'NSC-759129', 'VS-0126', 'Benzothiazole, 6-ethoxy-2-sulfonamide-', 'NCGC00018249-01', 'NCGC00018249-02', 'NCGC00018249-03', 'NCGC00018249-05', 'NCGC00022533-04', 'NCGC00186657-01', '6-Ethoxy-2-benzothiazolesulfonamide, 97%', 'SBI-0206851.P001', '6-Ethoxy-1,3-benzothiazole-2-sulfonamide #', 'FT-0707866', 'NS00031505', 'SW220095-1', 'D02441', 'AB00383049_12', 'AB00383049_13', 'Q265352', 'SR-01000000236', 'L-643786', 'SR-01000000236-2', 'BRD-K18131774-001-10-1', 'Z995241886', 'Ethoxzolamide, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13', 'Redupresin; L-643786; PNU-4191', 'ethoxzolamide', 'Ethoxzolamide', '452-35-7']	258.013284	0.3435600000000002	missing	mcebio	pluskal_mce_1D3_D20_id
YHXISWVBGDMDLQ-UHFFFAOYSA-N	YHXISWVBGDMDLQ	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	moclobemide	['moclobemide', '71320-77-9', 'Aurorix', 'Manerix', '4-chloro-N-(2-morpholinoethyl)benzamide', 'Moclobemid', 'Moclamine', 'Moclaime', 'Moclobemidum', 'Moclamide', 'Moclobemida', 'p-Chloro-N-(2-morpholinoethyl)benzamide', 'Moclobemidum [INN-Latin]', 'Moclobemida [INN-Spanish]', '4-Chlor-N-(2-morpholinoethyl)benzamid', 'Ro 11-1163', '4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide', 'GNF-PF-695', '4-Chloro-N-(2-(4-morpholinyl)ethyl)benzamide', '4-chloro-N-[2-(4-morpholinyl)ethyl]benzamide', '4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide', 'C13H17ClN2O2', '4-chloro-N-(2-morpholin-4-ylethyl)benzamide', 'Moclobemide (Ro 111163)', 'Ro 11-1163/000', 'Ro111163', 'BENZAMIDE, 4-CHLORO-N-(2-(4-MORPHOLINYL)ETHYL)-', 'Benzamide, 4-chloro-N-[2-(4-morpholinyl)ethyl]-', 'PJ0Y7AZB63', 'CHEMBL86304', 'MLS000070549', 'DTXSID9040554', 'CHEBI:83531', 'MFCD00865388', 'NCGC00027930-02', 'NCGC00027930-04', 'SMR000012114', 'Ro-111163000', 'Ro-11-1163/000', 'DTXCID7020554', 'Moclobemide [USAN:BAN:INN]', 'Moclobemide [USAN:INN:BAN]', 'Auromid', 'Aurorix (TN)', 'CAS-71320-77-9', 'Ro-11-1163', 'HSDB 7180', 'SR-01000357772', 'CBMicro_048319', 'Moclobemide (USAN/INN)', 'UNII-PJ0Y7AZB63', 'BRN 0530974', 'Moclobemide- Bio-X', 'Moclamine (Salt/Mix)', 'Opera_ID_225', 'MOCLOBEMIDE [MI]', 'MOCLOBEMIDE [INN]', 'MOCLOBEMIDE [HSDB]', 'MOCLOBEMIDE [USAN]', 'MOCLOBEMIDE [MART.]', 'Oprea1_256739', 'Oprea1_270122', 'SCHEMBL49708', 'MOCLOBEMIDE [WHO-DD]', 'MLS000759438', 'MLS001240195', 'MLS001424077', 'GTPL7428', 'BENZAMIDE,4-CHLORO-N-[2-(4-MORPHOLINYL)ETHYL]-', 'BDBM15613', 'HMS2051A16', 'HMS2096G07', 'HMS2232B20', 'HMS3262F09', 'HMS3371A01', 'HMS3393A16', 'HMS3657K05', 'HMS3713G07', 'HMS3885A15', 'AMY32534', 'BCP15783', 'HY-B0534', 'Moclobemide 1.0 mg/ml in Methanol', 'Tox21_110971', 'Tox21_113614', 'Tox21_500824', 'HB1791', 's3212', 'AKOS003270184', 'Moclobemide, >=98% (HPLC), solid', 'Tox21_110971_1', 'CCG-100879', 'DB01171', 'LP00824', 'NC00129', 'SDCCGSBI-0048213.P003', 'NCGC00027930-03', 'NCGC00027930-05', 'NCGC00027930-07', 'NCGC00027930-16', 'NCGC00261509-01', 'AC-12467', 'AC-35244', 'BM164599', 'p-chloro-N-(2-morpholinoethyl)-benzamide', 'BIM-0048213.P001', 'FT-0618228', 'M2733', 'NS00009131', 'SW197509-3', 'D02561', 'EN300-761488', '4-Chloro-N-[2-(4-morpholinyl)ethyl] benzamide', 'AB00400932_12', 'A837152', 'Q421934', '4-chloro-N-(2-morpholinoethyl)benzamide;Moclobemide', 'SR-01000357772-1', 'SR-01000357772-4', 'Z32409934', 'Ro11-1163; Ro 11-1163; Ro111163; Ro-111163; Ro 111163', '108375-13-9', 'STK222240', 'moclobemide', 'Moclobemide', '71320-77-9']	268.097855	1.3472900000000003	positive	mcebio	pluskal_mce_1D3_D20_id
YPPNLSKYXDXQGD-UHFFFAOYSA-N	YPPNLSKYXDXQGD	CCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)Cl)cc(-c4ccco4)nc3c2)n(-c2ccccc2)nc1	CCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)Cl)cc(-c4ccco4)nc3c2)n(-c2ccccc2)nc1	Mycro3	['Mycro3', '944547-46-0', 'Mycro 3', 'Mycro-3', 'Ethyl 5-(7-(chlorodifluoromethyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamido)-1-phenyl-1H-pyrazole-4-carboxylate', '5-[[[7-(Chlorodifluoromethyl)-5-(2-furanyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl]amino]-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester', 'ethyl 5-[7-(chlorodifluoromethyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-amido]-1-phenyl-1H-pyrazole-4-carboxylate', 'Mycro3; Mycro 3', 'CHEMBL3222135', 'SCHEMBL14725138', 'YPPNLSKYXDXQGD-UHFFFAOYSA-N', 'BCP32791', 'EX-A8521', 'STK679353', 'AKOS001742879', 'CS-7586', 'NCGC00402295-03', 'AS-16565', 'ethyl 5-[[7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate', 'HY-100669', 'N16804', 'ethyl 5-({[7-[chloro(difluoro)methyl]-5-(2-furyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-1-phenyl-1H-pyrazole-4-carboxylate', 'ethyl 5-[({7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl}carbonyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate', 'ETHYL 5-[7-(CHLORODIFLUOROMETHYL)-5-(FURAN-2-YL)PYRAZOLO[1,5-A]PYRIMIDINE-2-AMIDO]-1-PHENYLPYRAZOLE-4-CARBOXYLATE', 'Mycro3', 'Mycro 3', '944547-46-0']	526.096787	3.5631200000000014	both	mcebio	pluskal_mce_1D3_D20_id
ULUBAPWNHROTEU-UHFFFAOYSA-N	ULUBAPWNHROTEU	CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1	CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1	165682-93-9	['165682-93-9', 'O4I2', 'ETHYL 2-(4-CHLOROPHENYLAMINO)-4-THIAZOLECARBOXYLATE', 'Ethyl 2-((4-chlorophenyl)amino)thiazole-4-carboxylate', 'ethyl 2-(4-chloroanilino)-1,3-thiazole-4-carboxylate', 'ethyl 2-[(4-chlorophenyl)amino]-1,3-thiazole-4-carboxylate', '4-Thiazolecarboxylic acid, 2-[(4-chlorophenyl)amino]-, ethyl ester', 'ethyl 2-(4-chlorophenylamino)thiazole-4-carboxylate', 'ULUBAPWNHROTEU-UHFFFAOYSA-N', 'SCHEMBL5041112', 'CHEMBL3593861', 'DTXSID30699845', 'O4-I2', 'O4I2?', 'BCP16032', 'EX-A5624', 'MFCD08166530', 's7944', 'AKOS017265089', 'CCG-267272', 'CS-5055', 'O4I2, >=98% (HPLC)', 'NCGC00484070-01', 'AC-32684', 'HY-18772', 'MS-11170', 'DB-360314', 'EN300-246715', 'N11056', 'A919504', 'Z48861423', 'Ethyl 4-((4-chlorophenyl)amino)-3,5-thiazolecarboxylate', '2-(4-Chloro-phenylamino)-thiazole-4-carboxylic acid ethyl ester', 'Ethyl 2-[(4-chlorophenyl)amino]-4-thiazolecarboxylate', '2-(4-Chloroanilino)thiazole-4-carboxylic acid ethyl ester', '165682-93-9', 'O4I2', '165682-93-9']	282.022976	2.9008700000000003	both	mcebio	pluskal_mce_1D3_D20_id
DYLLZSVPAUUSSB-VQHVLOKHSA-N	DYLLZSVPAUUSSB	Cc1cc2c(cc1-c1c(O)ccc(C=CC(=O)O)c1)C(C)(C)CCC2(C)C	Cc1cc2c(cc1-c1c(O)ccc(/C=C/C(=O)O)c1)C(C)(C)CCC2(C)C	CD 3254	['CD 3254', 'CD3254', '196961-43-0', '(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6, 7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid', '(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid', 'CD-3254', 'CHEMBL491294', 'GTPL2810', 'SCHEMBL13343636', 'WHA96143', 'AKOS024457538', 'AKOS040741522', '3-[4-Hydroxy-3-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)phenyl]-2-propenoic acid', 'J-012733', 'Q27075803', '(E)-3-[4-hydroxy-3-(1,1,4,4,7-pentamethyltetralin-6-yl)phenyl]prop-2-enoic acid', '(E)-3-(4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl)acrylic acid', '3-[4-Hydroxy-3-(5,6,7,8-tetrahtdro-3,5,5,8,8-pentamethyl-2-naphthalenyl)phenyl]-2-propenoic acid', '(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid', 'CD 3254', 'CD3254', '196961-43-0']	364.203845	4.753150000000004	missing	mcebio	pluskal_mce_1D3_D20_id
GFBNIASMQRMEDU-PLACYPQZSA-N	GFBNIASMQRMEDU	CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1	CC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1	IHVR-19029	['IHVR-19029', 'CHEMBL2402018', 'SCHEMBL15292500', 'DTXSID601022546', 'AKOS040741869', 'MS-27996', 'HY-124662', 'CS-0087261', '3-tert-butyl-1-cyclohexyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea', '1447464-73-4', 'IHVR-19029', 'IHVR-19029', '1447464-73-4']	443.335922	1.4488000000000003	both	mcebio	pluskal_mce_1D3_D20_id
OSDFYZPKJKRCRR-UHFFFAOYSA-N	OSDFYZPKJKRCRR	CC(C)=CCC1=CC(=O)c2ccccc2C1=O	CC(C)=CCC1=CC(=O)c2ccccc2C1=O	Deoxylapachol	['Deoxylapachol', '3568-90-9', '1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-', '2-(3-methylbut-2-enyl)naphthalene-1,4-dione', '2-Deoxylapachol', 'CHEBI:4414', 'M5RT9GV702', 'CHEBI:28192', 'NSC-123507', '1,4-Naphthoquinone, 2-(3-methyl-2-butenyl)-', '2-(3-Methylbut-2-en-1-yl)naphthalene-1,4-dione', 'prenylnaphthoquinone', 'DESOXYLAPACHOL', '2-demethylmenaquinones', 'NSC 123507', 'a 2-demethylmenaquinone', 'UNII-M5RT9GV702', 'CHEMBL32570', 'SCHEMBL2682330', 'DTXSID40189186', 'BCP32056', 'HY-N3733', 'NSC123507', 'AKOS032948786', 'MS-23280', 'CS-0024127', 'E72228', '2-(3-METHYL-2-BUTENYL)-1,4-NAPHTHOQUINONE', 'Q27106375', '1,4-NAPHTHALENEDIONE, 2-(3-METHYL-2-BUTEN-1-YL)-', '2-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione', '2-Deoxylapachol;1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-', 'Deoxylapachol', 'Deoxylapachol', '3568-90-9']	226.09938	3.2388800000000018	missing	mcebio	pluskal_mce_1D3_D20_id
PPUXXDKQNAHHON-BJLQDIEVSA-N	PPUXXDKQNAHHON	CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1	CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1	VBY-825	['VBY-825', '1310340-58-9', 'VBY825', 'VBY 825', '(3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide', '(3S)-N-Cyclopropyl-3-(((2R)-3-((cyclopropylmethyl)sulfonyl)-1-oxo-2-(((1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl)amino)propyl)amino)-2-oxopentanamide', 'Pentanamide, N-cyclopropyl-3-(((2R)-3-((cyclopropylmethyl)sulfonyl)-1-oxo-2-(((1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl)amino)propyl)amino)-2-oxo-, (3S)-', 'CHEMBL4303448', 'SCHEMBL13584968', 'GTPL10746', 'EX-A5617', 'NSC782457', 'AKOS030526398', 'CS-3901', 'NSC-782457', 'NCGC00485951-01', '(S)-N-cyclopropyl-3-((R)-3-(cyclopropylmethylsulfonyl)-2-((S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethylamino)propanamido)-2-oxopentanamide', 'BC177373', 'HY-15958', 'F85118', 'A909093', '(S)-N-cyclopropyl-3-((R)-3-((cyclopropylmethyl)sulfonyl)-2-(((S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl)amino)propanamido)-2-oxopentanamide', 'VBY-825', 'VBY-825', '1310340-58-9']	535.176405	1.89989	both	mcebio	pluskal_mce_1D3_D20_id
OJFSXZCBGQGRNV-UHFFFAOYSA-N	OJFSXZCBGQGRNV	CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1	CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1	carbinoxamine	['carbinoxamine', '486-16-8', 'Paracarbinoxamine', 'Allergefon', 'Carbinoxamina', 'Carbinoxaminum', 'Paracarinoxamine', 'Carbinoxamine base', '2-((4-Chlorophenyl)(pyridin-2-yl)methoxy)-N,N-dimethylethanamine', '(+-)-Carbinoxamine', 'McN-R 73Z', 'Carbinoxaminum [INN-Latin]', 'Carbinoxamina [INN-Spanish]', '2-(p-Chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine', 'EINECS 207-628-6', 'BRN 0250475', 'CHEBI:3398', 'Carbinoxamine (INN)', 'UNII-982A7M02H5', '(+/-)-carbinoxamine', 'Carbinoxamine-d6 Maleate Salt', 'N,N-Dimethyl-2-(p-chloro-alpha-(2-pyridyl)benzyloxy)ethylamine', '982A7M02H5', '2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine', 'Ethanamine, 2-((4-chlorophenyl)-2-pyridinylmethoxy)-N,N-dimethyl-', 'Ethanamine, 2-[(4-chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-', 'DTXSID4022737', '5-21-03-00492 (Beilstein Handbook Reference)', 'Palgic', 'Pyridine, 2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)-', '2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine', 'CARBINOXAMINE [INN]', 'Carbinoxaminum (INN-Latin)', 'Carbinoxamina (INN-Spanish)', 'Carbinoxamine [INN:BAN]', '2-(p-Chloro-.alpha.-(2-(dimethylamino)ethoxy)benzyl)pyridine', 'Carbinoxamine; McN-R 73Z; Paracarbinoxamine; Paracarinoxamine', '{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine', '{2-[(4-Chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine', 'NCGC00166141-01', 'Carbinoxamin', '(2-((4-Chloro-phenyl)-pyridin-2-yl-methoxy)-ethyl)-dimethyl-amine', 'Ethanamine, 2-[(4-chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-, (-)-', '()-Carbinoxamine', 'Rondec (Salt/Mix)', 'Clistin (Salt/Mix)', 'Ziriton (Salt/Mix)', '{2-[(4-Chlorophenyl)-2-pyridylmethoxy]ethyl}dimethylamine', 'Spectrum_000100', 'Prestwick0_000801', 'Prestwick1_000801', 'Prestwick2_000801', 'Prestwick3_000801', 'Spectrum2_001127', 'Spectrum3_000327', 'Spectrum4_000264', 'Spectrum5_000700', 'CARBINOXAMINE [MI]', '(.+/-.)-Carbinoxamine', 'CHEMBL864', 'SCHEMBL5070', 'Oprea1_764868', 'BSPBio_000661', 'BSPBio_001933', 'CARBINOXAMINE [VANDF]', 'KBioGR_000728', 'KBioSS_000520', 'DivK1c_000819', 'SPBio_000993', 'SPBio_002582', '2-[(4-Chlorophenyl)(2-pyridinyl)methoxy]-N,N-dimethylethanamine #', 'CARBINOXAMINE [WHO-DD]', 'BPBio1_000729', 'DTXCID302737', 'GTPL7139', 'BDBM81464', 'KBio1_000819', 'KBio2_000520', 'KBio2_003088', 'KBio2_005656', 'KBio3_001153', 'Carbinoxamine maleate (Salt/Mix)', 'R06AA08', 'NINDS_000819', '2-[(4-chlorophenyl)-(2-pyridyl)methoxy]-N,N-dimethyl-ethanamine', 'NSC_2564', '2-{[(4-chlorophenyl)(pyridin-2-yl)methyl]oxy}-N,N-dimethylethanamine', 'AKOS003334261', 'AKOS016843886', 'AC-5507', 'DB00748', 'SB82406', 'IDI1_000819', 'NCGC00166141-02', 'NCGC00166141-03', 'NCGC00166141-04', 'CAS_486-16-8', 'SBI-0051304.P003', 'AB00053430', 'NS00009224', 'C06871', 'D07617', 'EN300-755282', 'AB00053430_12', 'A827570', 'L000924', 'Q3728177', 'BRD-A29426959-050-05-8', 'BRD-A29426959-050-07-4', '2-[(4-chlorophenyl)-pyridin-2-yl-methoxy]-N,N-dimethyl-ethanamine', 'Pyridine, 2-[p-chloro-.alpha.-[2-(dimethylamino)ethoxy]benzyl]-', '2-[(4-chlorophenyl)-(2-pyridyl)methoxy]ethyl-dimethyl-amine;fumaric acid', 'Clistin', 'FT-0652011', '3505-38-2', 'Carbinoxamine maleate salt', 'CARBINOXAMINE MALEATE', 'Lergefin', 'Ciberon', 'Cliston', 'p-Carbinoxamine maleate', 'Allergefon maleate', 'Paracarbinoxamine maleate', 'NSC-62362', 'DTXSID0047828', 'CHEBI:31353', '2-(p-Chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine maleate', 'Ethanamine, 2-((4-chlorophenyl)-2-pyridinylmethoxy)-N,N-dimethyl-, (Z)-2-butenedioate (1:1)', '02O55696WH', '3505-38-2 (Carbinoxamine Maleate)', 'Hislosine', 'Ziriton', 'Histine sirup', 'Polistin T-caps', '2-((4-chlorophenyl)(pyridin-2-yl)methoxy)-N,N-dimethylethan-1-amine maleate', 'Polistine T-caps', 'DTXCID5027805', 'Carbinoxamine hydrogen maleate', 'Arbinoxa', '{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine maleate', 'Clistine Maleate', 'Clistin-D', 'Karbinal ER', '(Z)-but-2-enedioic acid;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine', 'Ethanamine, 2-((4-chlorophenyl)-2-pyridinylmethoxy)-N,N-dimethyl-, (2Z)-2-butenedioate (1:1)', 'Ethanamine, 2-[(4-chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-, (2Z)-2-butenedioate (1:1)', 'component of Clistin-D', 'SR-01000736676', 'EINECS 222-498-0', 'NSC 62362', 'Clistin maleate', 'UNII-02O55696WH', 'Carbinoxamine maleate [USP:JAN]', 'Prestwick_238', 'arbinoxaMine Maleate', 'Clistin (TN)', 'Karbinal er (TN)', '2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate', 'Carbinoxamine (maleate)', 'CARBINOXAMINEMALEATE', '2-(p-Chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine bimaleate', '2-(p-Chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine maleate (1:1)', 'CAS-3505-38-2', 'SCHEMBL97703', 'SPECTRUM1500161', 'CHEMBL1200974', 'HMS502I21', 'HY-B1589A', 'Carbinoxamine maleate (JAN/USP)', 'CARBINOXAMINE MALEATE [MI]', 'HMS1570B03', 'HMS1920I21', 'HMS2091A04', 'HMS2097B03', 'HMS3259G22', 'HMS3714B03', 'HMS3885F18', 'Pharmakon1600-01500161', 'CARBINOXAMINE MALEATE [JAN]', 'BCP28449', 'NSC62362', 'Tox21_112336', 'CARBINOXAMINE MALEATE [VANDF]', 'CCG-40113', 'MFCD00050923', 'NSC756670', 's4696', 'CARBINOXAMINE MALEATE [MART.]', 'WLN: QV1U1VQ -C &621', 'AKOS015962162', 'CARBINOXAMINE MALEATE [USP-RS]', 'CARBINOXAMINE MALEATE [WHO-DD]', 'Tox21_112336_1', 'AC-5508', 'CS-8018', 'NC00602', 'NSC-756670', 'Ethanamine, 2-[(4-chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-,(2Z)-2-butenedioate (1:1)', 'Pyridine, 2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)-, maleate (1:1)', 'NCGC00095302-01', 'NCGC00166141-06', 'BS-43784', 'CARBINOXAMINE MALEATE [ORANGE BOOK]', 'C3057', 'CARBINOXAMINE MALEATE [USP MONOGRAPH]', 'Carbinoxamine maleate salt, analytical standard', 'D01336', 'EN300-749621', 'Ethanamine,N-dimethyl-, (Z)-2-butenedioate (1:1)', 'SR-01000736676-2', 'SR-01000736676-3', 'Q27114280', 'Z2315582665', '2-[p-Chloro-.alpha.-[2-(dimethylamino)ethoxy]benzyl]pyridine bimaleate', '2-[p-Chloro-.alpha.-[2-(dimethylamino)ethoxy]benzyl]pyridine maleate', 'Carbinoxamine maleate, United States Pharmacopeia (USP) Reference Standard', '(2Z)-but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine', '2-(P-CHLORO-.ALPHA.-(2-(DIMETHYLAMINO)ETHOXY)BENZYL)PYRIDINE MALEATE (1:1)', '2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate', 'carbinoxamine', 'Carbinoxamine maleate salt', '3505-38-2']	290.118591	3.293180000000002	positive	mcebio	pluskal_mce_1D3_D20_id
PGLIMMMHQDNVRS-YZQQHVNFSA-N	PGLIMMMHQDNVRS	COc1c(O)ccc(C=CCOC(=O)C=Cc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(/C=C/COC(=O)/C=C/c2cc(OC)c(O)cc2)c1	Coniferyl ferulate	['Coniferyl ferulate', '63644-62-2', '3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate', 'UNII-3SK9G87Y9Q', '3SK9G87Y9Q', '[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'CHEMBL3823769', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester', 'coniferylferulate', '2-PROPENOIC ACID, 3-(4-HYDROXY-3-METHOXYPHENYL)-, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPEN-1-YL ESTER', 'SCHEMBL10054940', 'PGLIMMMHQDNVRS-YZQQHVNFSA-N', 'HY-N1916', 'BDBM50185689', 'AKOS016004107', 'AC-33984', 'MS-25579', 'CS-0018227', 'C17855', 'F17655', 'A868078', 'Q27257982', 'MFCD13195559', '3-Methoxy-4-hydroxy-trans-cinnamic acid 3-methoxy-4-hydroxy-trans-cinnamyl ester', 'Coniferyl ferulate', 'Coniferyl ferulate', '63644-62-2']	356.125988	1.4257399999999998	missing	mcebio	pluskal_mce_1D3_D20_id
UZNNDDDSGCMQOQ-UHFFFAOYSA-N	UZNNDDDSGCMQOQ	CCOC(=O)c1c(-c2ccc(N(CC)CC)cc2)nc(Nc2c(F)cc(F)cc2)s1	CCOC(=O)c1c(-c2ccc(N(CC)CC)cc2)nc(Nc2c(F)cc(F)cc2)s1	Dynarrestin	['Dynarrestin', '2222768-84-3', 'Ethyl 4-(4-(diethylamino)phenyl)-2-((2,4-difluorophenyl)amino)thiazole-5-carboxylate', 'EX-A5698', 'XND76884', 'AKOS040741678', 'MS-27680', 'HY-121802', 'CS-0083323', 'E73471', 'ethyl 4-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)-1,3-thiazole-5-carboxylate', 'ethyl 4-[4-(diethylamino)phenyl]-2-[(2,4-difluorophenyl)amino]-1,3-thiazole-5-carboxylate', 'Dynarrestin', 'Dynarrestin', '2222768-84-3']	431.147904	4.278240000000003	missing	mcebio	pluskal_mce_1D3_D21_id
UBAXRAHSPKWNCX-UHFFFAOYSA-N	UBAXRAHSPKWNCX	C=CCSSSCC=C	C=CCSSSCC=C	Diallyl trisulfide	['Diallyl trisulfide', '2050-87-5', 'ALLYL TRISULFIDE', 'Allitridin', 'Trisulfide, di-2-propenyl', 'Diallyltrisulfide', 'Diallyl trisulphide', 'allitridum', 'Di-2-propenyl trisulfide', 'diallyltrisulfane', 'Trisulfide, di-2-propen-1-yl', '8008-99-9', 'FEMA No. 3265', '3-(prop-2-enyltrisulfanyl)prop-1-ene', '1,3-Diallyltrisulfane', 'NSC651936', '0ZO1U5A3XX', 'CHEMBL123040', 'bis(prop-2-en-1-yl)trisulfane', 'DTXSID9045972', 'CHEBI:78492', 'NSC-651936', 'Prop-2-enyl prop-2-enylthio disulfide', 'NCGC00095290-01', 'Dasuansu', 'CCRIS 3251', 'EINECS 218-107-8', 'UNII-0ZO1U5A3XX', 'NSC 651936', 'BRN 1745734', 'AI3-35127', '3-(allyltrisulfanyl)prop-1-ene', 'Di-allyl-trisulfide', 'ALLITRIDE', 'Allyl trisulfide, 8CI', 'Trisulfide di-2-propenyl', '1,3-Diallyltrisulfane #', 'Diallyl Trisulfide (80%)', 'Diprop-2-en-1-yltrisulfane', '(CH2=CHCH2S)2S', '0-01-00-00441 (Beilstein Handbook Reference)', 'SCHEMBL562845', 'SPECTRUM1505014', 'DIALLYL TRISULFIDE [MI]', 'DTXCID7025972', 'FEMA 3265', '4,5,6-Trithia-1,8-nonadiene', 'Diallyl Trisulfide (80per cent)', 'DIALLYL TRISULFIDE [FHFI]', 'Trisulfide, di-2-propenyl (9CI)', 'DIALLYL TRISULFIDE [WHO-DD]', 'Tox21_111500', 'BDBM50318454', 'Diallyl trisulfide, >=97% (HPLC)', 'Diallyl trisulfide, >=98% (HPLC)', 'AKOS006282485', '3-(prop-2-enyltrisulfanyl)-1-propene', 'CCG-230978', 'NCGC00095290-02', 'AS-75640', 'CAS-2050-87-5', 'DB-003624', 'HY-117235', 'CS-0064491', 'NS00021054', 'A814621', 'Q-100252', 'Q17148332', 'FT-0624607', 'FT-0626632', 'Diallyl trisulfide', 'Diallyl Trisulfide', '2050-87-5']	177.994463	3.3880000000000017	missing	mcebio	pluskal_mce_1D3_D21_id
ALWZHAOGGMSYPG-UHFFFAOYSA-N	ALWZHAOGGMSYPG	CN(C)c1ccc(-c2nc3c(cc(F)cc3)[nH]2)cc1	CN(C)c1ccc(-c2nc3c(cc(F)cc3)[nH]2)cc1	beta-catenin-IN-2	['beta-catenin-IN-2', '1458664-10-2', 'CHEMBL5173483', '4-(6-fluoro-1H-benzimidazol-2-yl)-N,N-dimethylaniline', '|A-catenin-IN-2', '??-catenin-IN-2', 'SCHEMBL18712778', '4-(5-Fluoro-1H-1,3-benzodiazol-2-yl)-N,N-dimethylaniline', 'BDBM50589224', 'AKOS030257007', 'MS-23600', 'HY-136464', 'CS-0129699', 'G14343', '4-(6-Fluoro-1H-benzo[d]imidazol-2-yl)-N,N-dimethylaniline', 'β-catenin-IN-2', 'beta-catenin-IN-2', 'β-catenin-IN-2', '1458664-10-2']	255.117176	2.24595	missing	mcebio	pluskal_mce_1D3_D21_id
BHQCQFFYRZLCQQ-UTLSPDKDSA-N	BHQCQFFYRZLCQQ	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ursocholic acid	['ursocholic acid', '2955-27-3', '7-Epicholic acid', '3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7beta,12alpha)-', 'MLP1T05RBX', '(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'CHEBI:81240', '7-epicholate', '3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid', '(3alpha,5beta,7beta,12alpha)-3,7,12-trihydroxycholan-24-oic acid', 'UNII-MLP1T05RBX', '7beta-Hydroxyisocholic acid', 'SCHEMBL288612', '3a,7b,12a-Trihydroxycholanate', 'CHEMBL1254416', 'BHQCQFFYRZLCQQ-UTLSPDKDSA-N', 'DTXSID301018756', '3a,7b,12a-Trihydroxycholanic acid', '3a,7b,12a-Trihydroxy-5b-cholanate', 'LMST04010088', 'MFCD25563269', '3a,7b,12a-Trihydroxy-5b-cholanoate', 'URSOCHOLIC ACID [EP IMPURITY]', 'AKOS037646653', '3a,7b,12a-Trihydroxy-5b-cholanic acid', '3a,7b,12a-Trihydroxy-5b-cholanoic acid', 'AS-70048', '3a,7b,12a-Trihydroxy-5b-cholan-24-oate', 'HY-113212', 'CS-0059325', 'NS00074328', '3a,7b,12a-Trihydroxy-5b-cholan-24-oic acid', 'C17644', 'V10235', 'A820339', 'J-017562', '3alpha,7beta,12alpha-trihydroxy-5beta-cholanoic acid', 'Q27155182', 'URSODEOXYCHOLIC ACID IMPURITY D [EP IMPURITY]', '3alpha, 7beta, 12alpha-trihydroxy-5beta-cholanoic acid', '3.ALPHA.,7.BETA.,12.ALPHA.-TRIHYDROXY-5 BETA-CHOLAN-24-OIC ACID', '3.ALPHA.,7.BETA.,12.ALPHA.-TRIHYDROXY-5.BETA.-CHOLANIC ACID', '(4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '4-[(5S,7S,8S,10S,13R,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOIC ACID', 'ursocholic acid', 'Ursocholic acid', '2955-27-3']	408.287574	3.4487000000000023	negative	mcebio	pluskal_mce_1D3_D21_id
YWQFJNWMWZMXRW-HXUWFJFHSA-N	YWQFJNWMWZMXRW	NC(=O)C(O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F	NC(=O)[C@](O)(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)C(F)(F)F	Olinciguat	['Olinciguat', '1628732-62-6', 'IW-1701', 'Olinciguat [INN]', 'Olinciguat [USAN]', 'PD5F4ZXD21', 'Olinciguat [USAN:INN]', 'IW1701', 'UNII-PD5F4ZXD21', '(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide', 'Olinciguat (USAN/INN)', 'OLINCIGUAT [WHO-DD]', 'CHEMBL4297616', 'SCHEMBL16081945', 'GTPL10213', 'YWQFJNWMWZMXRW-HXUWFJFHSA-N', 'BDBM321744', 'EX-A8369', 'AKOS040742331', 'DB15238', 'US10183021, Compound I-531', 'AC-31551', 'MS-29458', 'HY-109066', 'CS-0033431', 'D11475', 'D87219', '(2~{R})-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide', '(2R)-3,3,3-Trifluoro-2-{[(5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-yl)amino]methyl}-2-hydroxypropanamide', '(2R)-3-[(5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl}pyrimidin-4-yl)amino]-2-hydroxy-2-(trifluoromethyl)propanamide', 'PROPANAMIDE, 3,3,3-TRIFLUORO-2-(((5-FLUORO-2-(1-((2-FLUOROPHENYL)METHYL)-5-(3-ISOXAZOLYL)-1H-PYRAZOL-3-YL)-4-PYRIMIDINYL)AMINO)METHYL)-2-HYDROXY-, (2R)-', 'IW-1701IW-1701', 'Olinciguat', 'Olinciguat', '1628732-62-6']	509.123478	1.316840000000001	both	mcebio	pluskal_mce_1D3_D21_id
WVXIMWMLKSCVTD-JLRHFDOOSA-N	WVXIMWMLKSCVTD	CC(CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C	C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	Mogroside IIe	['Mogroside IIe', 'MogrosideIIE', '88901-38-6', 'Mogroside II E', 'Mogroside II-E', '7-OXOMOGROSIDE II E', 'CHEMBL227927', 'CHEBI:145198', 'DTXSID801317286', 'HY-N6814', 'AKOS040760127', 'AC-34437', 'MS-31477', 'CS-0090776', '(2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'Mogroside IIe', 'Mogroside IIe', '88901-38-6']	800.492207	1.1198000000000028	both	mcebio	pluskal_mce_1D3_D21_id
FRPZMMHWLSIFAZ-UHFFFAOYSA-N	FRPZMMHWLSIFAZ	C=CCCCCCCCCC(=O)O	C=CCCCCCCCCC(=O)O	undecylenic acid	['undecylenic acid', '10-UNDECENOIC ACID', 'Undec-10-enoic acid', '112-38-9', 'Undecenoic acid', '10-Hendecenoic acid', 'Desenex', 'Renselin', 'Sevinon', 'Declid', '10-Undecylenic acid', '9-Undecylenic acid', 'Undecyl-10-enic acid', 'FEMA No. 3247', 'undecylenate', 'Kyselina undecylenova', 'Caswell No. 901', 'UNDECEN-10-ACID-1', 'Undecenoic acid, omega-', 'Undecylenic acid [JAN]', 'Hendecenoic acid, omega-', 'omega-undecenoic acid', 'NSC 2013', 'omega-hendecenoic acid', '10-Henedecenoic acid', 'CHEBI:35045', 'undecelinic acid', '10-Hendecenoic', '10-Undecensaeure', 'NSC-2013', 'EINECS 203-965-8', 'n-Undecylenic acid', 'UNII-K3D86KJ24N', 'Undecen-10-saeure', 'Cruex', 'EPA Pesticide Chemical Code 085501', 'BRN 1762631', 'K3D86KJ24N', 'Cruex (TN)', 'Kyselina 9-decen-1-karboxylova', 'acide 10-undecylique', 'acido 10-undecenoico', '1333-28-4', 'DTXSID8035001', 'acide 10-undecanoique', 'AI3-02065', 'NSC2013', 'MFCD00004442', 'Undecylenic acid (JAN/USP)', 'Undecylenic acid [USP:JAN]', 'DTXCID6015001', 'EC 203-965-8', '4-02-00-01612 (Beilstein Handbook Reference)', 'Undesine', 'C11:1n-1', 'NCGC00159425-02', 'NCGC00159425-04', 'Undecylenic acid (USP:JAN)', 'UNDECYLENIC ACID (II)', 'UNDECYLENIC ACID [II]', 'UNDECENOIC ACID (MART.)', 'UNDECENOIC ACID [MART.]', 'Undecenoicacid', 'UNDECYLENIC ACID (USP-RS)', 'UNDECYLENIC ACID [USP-RS]', 'UNDECYLENIC ACID (EP MONOGRAPH)', 'UNDECYLENIC ACID [EP MONOGRAPH]', 'UNDECYLENIC ACID (USP MONOGRAPH)', 'UNDECYLENIC ACID [USP MONOGRAPH]', '96451-28-4', 'CAS-112-38-9', 'Kyselina undecylenova [Czech]', '10-Undecenoic acid, 98%', 'Kyselina 9-decen-1-karboxylova [Czech]', 'Desinex', 'Micocilen', 'Tobcharm', 'HongocuraM', 'HongocuraS', 'Antifungal Pen', 'undecylenic-acid', 'Remedy Nails', 'Anti-Fungal Pen', 'Rite Aid Fungal', 'Undecylenenic acid', 'MicocilenAntifungal', 'Topcare Antifungal', 'Antifungal Solution', 'Diabetic Antifungal', 'Anti-Fungal Liquid', 'Fungicure LiquidGel', '10-Undecenic acid', 'Antifungal Nail Pen', 'EINECS 215-583-9', 'EmoniNail Antifungal', 'Hongocura Pinceladas', 'n-UNDECYLENIC ACID (10-1)', 'Zinc Undecylenate (undecylenic acid)', 'Anti-Fungal PenCVS', '10-undeceneoic acid', 'Flexitol Anti Fungal', 'TERPENICOL', 'Zeta Clear Antifungal', 'NU CALMAR', 'HC Max Hongo CuraMS', 'Undecylenic Acid Liquid', 'Undecylenic acid, USAN', 'FungicureMaximum Strength', 'Premier Value Antifungal', 'FUNGWAY Fungus Clearing', 'Anti-Fungal Nail Solution', 'Good Neighbor Anti-Fungal', 'Tineacide Physician Formula', 'Fiore Rx Antifungal ProPen', 'Sally HansenNo More Fungus', 'Hongo KillerNail and Fungus', 'NCIOpen2_002642', 'UNDECYLENATE [VANDF]', 'WLN: QV9U1', 'Direct Naturals Fungus Clear', 'SCHEMBL17827', 'UNDECYLENIC ACID [MI]', 'Pinceladas Para Hongos Navarro', 'Maximum Strength Antifungal Pen', 'Diabetic Antifungal Professional', 'UNDECYLENIC ACID [INCI]', 'CHEMBL1276010', 'Myco Nail A Antifungal Solution', 'UNDECYLENIC ACID [VANDF]', 'FEMA 3247', 'Undecylenic acid, >=95%, FG', 'Undecylenic acid, >=96%, FG', 'TopCare AntifungalMaximum Strength', 'UNDECYLENIC ACID [WHO-DD]', 'HMS2093L21', 'Pharmakon1600-01505468', 'Fungicure Anti-Fungal Liquid 25%', 'Human Science Antifungal Foot Care', '10-UNDECENOIC ACID [FHFI]', 'HY-B0914', 'PURESKIN FUNGAL NAIL RENEWAL', 'Tox21_111657', 'Tox21_300383', 'BDBM50248304', 'Fungi Nail Toe and Foot Anti-Fungal', 'LMFA01030036', 'NSC759153', 'Pinceladas Goyescas OriginalFungicide', 's9452', 'Dermaced Maximum Strength Anti-Fungal', 'FUNGINIX ANTI-FUNGAL TREATMENT', 'maximum strengthantifungal nail liquid', 'AKOS009031595', 'Tox21_111657_1', 'CCG-213461', 'DB11117', 'ELON Dual Defense Anti Fungal Formula', 'NSC-759153', 'PB48616', 'Undecylenic acid; Undec-10-enoic acid', '10-Undecenoic acid, analytical standard', 'Premier Value AntifungalMaximum Strength', 'Botanimedix OnychoRX Antifungal Nail Gel', 'ETERNAL SPIRIT BEAUTY FUNGI FRESH', 'NCGC00159425-03', 'NCGC00159425-05', 'NCGC00159425-09', 'NCGC00254296-01', 'Undecylenic acid, natural, >=97%, FG', 'FLUSH Maximum Strength Antifungal formula', 'NCI60_001670', 'SBI-0206806.P001', 'SBI-0206806.P002', 'CVS Maximum Strength Anti-Fungal Pen 25%', 'Maximum Strength Antifungal Liquid Solution', 'Nutra Nail FUNGI FREE Antifungal Treatment', 'CVS PharmacyAnti-fungal Pen Maximum Strength', 'NS00009009', 'U0007', 'EN300-20666', 'Fiore Rx Coral Sorbet Antifungal Nail Polish', 'Pinceladas Goyescas OriginalBrush on Fungicide', '10-Undecenoic acid, purum, >=97.0% (GC)', 'D02159', 'P19683', 'AB00630892_02', 'CVS MAXIMUM STRENGTH ANTI FUNGAL PEN 25', 'Fiore Rx CranApple Crush Antifungal Nail Polish', 'Fiore Rx Pixie Dust Pink Antifungal Nail Polish', 'Fiore Rx Antifungal Nail Lacquer Red Velvet Cake', 'Fiore Rx Rock Candy Clear Antifungal Nail Lacquer', 'Q420346', 'SR-05000002050', '10-Undecenoic acid, Vetec(TM) reagent grade, 98%', 'Fiore Rx Almond Milk Matte Antifungal Nail Lacquer', 'Fiore Rx Eggplant My Garden Antifungal Nail Polish', 'Fiore Rx Pink Peppermint Pie Antifungal Nail Polish', 'RIte AidMaximum Strength Foot Care Anti-fungal Pen', 'SR-05000002050-1', 'W-200840', 'F0001-0258', 'Z104479700', 'CVS PharmacyMaximum Strength Antifungal Liquid with Aloe and Vitamin E', 'Undecylenic acid, United States Pharmacopeia (USP) Reference Standard', '10-Undecenoic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, 98-100.5%', 'InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13', 'BBL027462', 'STK801548', 'FT-0607203', '557-08-4', '10-Undecenoic acid (zinc salt)', 'ZINC UNDECYLENATE', 'Zinc 10-undecenoate', 'zinc;undec-10-enoate', 'Zinc diundec-10-enoate', '10-Undecenoic acid zinc salt', '10-Undecenoic acid, zinc salt', '388VZ25DUR', '10-Undecenoic Acid Zinc', '10-Undecenoic acid, zinc (2+) salt', '10-Undecenoic acid, zinc salt (2:1)', 'Mycoseptin', 'zinc undec-10-enoate', 'Tineafax', 'Hongo cura', 'Undecylenic acid zinc salt', 'MFCD00067246', 'NSC-402438', 'UNII-388VZ25DUR', 'Zinc undecylenate [USP:JAN]', 'EINECS 209-155-0', 'NSC 402438', '10-UndecenoicAcidZinc', 'UNDECYLENATE ZINC', 'Zinc undecylenate (TN)', 'SCHEMBL160840', 'Zinc undecylenate (JAN/USP)', 'ZINC UNDECYLENATE [JAN]', 'ZINC UNDECYLENATE [INCI]', 'CHEBI:32313', 'HY-B0914A', 'DTXSID90890497', 'UNDECYLENATE ZINC [VANDF]', 'ZINC UNDECENOATE [MART.]', 'ZINC UNDECYLENATE [VANDF]', 'HMS2093L19', 'Pharmakon1600-01505467', 'ZINC UNDECYLENATE [WHO-DD]', 'NSC759140', 'AKOS026749938', 'CCG-269028', 'CS-4809', 'NSC-759140', 'UNDECYLENIC ACID ZINC SALT [MI]', 'ZINC UNDECYLENATE [EP MONOGRAPH]', 'ZINC UNDECYLENATE [USP MONOGRAPH]', 'FT-0689090', 'D01124', 'Q27256764', 'undecylenic acid', '10-Undecenoic acid (zinc salt)', '557-08-4']	184.14633	3.377800000000001	missing	mcebio	pluskal_mce_1D3_D21_id
XAGMUUZPGZWTRP-ZETCQYMHSA-N	XAGMUUZPGZWTRP	CC1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31	C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31	Pazufloxacin	['Pazufloxacin', '127045-41-4', 'T-3761', 'Pazufloxacin [INN]', '4CZ1R38NDI', 'DTXSID5046697', '127046-18-8', 'NCGC00167534-01', '(-)-(3S)-10-(1-Aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', '(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid,10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-', 'DTXCID3026697', 'SMR000466380', 'CCRIS 7312', 'CAS-127045-41-4', 'T 3761', 'UNII-4CZ1R38NDI', 'PZFX', 'Pazufloxacin (JAN/INN)', 'PAZUFLOXACIN [MI]', 'PAZUFLOXACIN [JAN]', 'SCHEMBL34460', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (S)-', 'MLS000759513', 'MLS001424116', 'PAZUFLOXACIN [WHO-DD]', 'CHEMBL240163', 'CHEBI:94700', 'GTPL12410', 'HY-B0724B', 'XAGMUUZPGZWTRP-ZETCQYMHSA-N', 'HMS2051B05', 'HMS2090H07', 'BCP12954', 'LSM-5745', 'RKL10069', 'Tox21_112531', 'BDBM50248017', 'MFCD00865012', 'AKOS015900451', 'Tox21_112531_1', 'AC-3506', 'CCG-100919', 'DB11774', 'GM-1171', 'KS-5008', 'NC00169', 'NCGC00167534-02', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 2,3-dihydro-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-, (S)-', 'Pazufloxacin 100 microg/mL in Acetonitrile', 'NS00011865', 'D01153', 'AB00639918-07', 'AB00639918-09', 'AB00639918_10', 'EN300-6733489', 'Pazufloxacin, VETRANAL(TM), analytical standard', 'A908357', 'SR-01000759348', 'J-005457', 'Q3898423', 'SR-01000759348-4', '(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0,5,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(S)-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', '(S)-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', '(S)-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid', '7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylicacid,10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-', '163680-77-1', 'Pazufloxacin (mesylate)', 'Pazufloxacin mesylate', 'Pazufloxacin mesilate', 'Pazufloxacin methanesulfonate', 'Pazucross', 'Pasil', 'Pazufloxaxin methanesulfonate', '2XI226J1HS', 'T-3762', 'PazufloxacinMesylate', 'NSC-759831', '(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;methanesulfonic acid', 'Pazufloxacin mesylate 100 microg/mL in Acetonitrile', '(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13),11-tetraene-11-carboxylic acid; methanesulfonic acid', 'UNII-2XI226J1HS', 'T 3762', 'MFCD00913262', 'Pasil (TN)', 'Pazufloxacin mesilate (JP17)', 'SCHEMBL4442183', 'HY-B0724A', 'DTXSID80167645', 'HMS3264I18', 'Pharmakon1600-01502319', 'PAZUFLOXACIN MESILATE [JAN]', 'AMY18115', 'BCP11980', 'NSC759831', 's3621', 'PAZUFLOXACIN MESILATE [MART.]', 'AKOS015852496', 'AKOS015895384', 'PAZUFLOXACIN MESILATE [WHO-DD]', 'CCG-213820', 'CS-4497', 'GM-1172', 'NSC 759831', 'PAZUFLOXACIN METHANESULFONATE [MI]', 'P1962', 'D05382', 'EN300-6733488', 'Q-101928', 'Q27255767', 'Z3234818655', 'Pazufloxacin mesilate, VETRANAL(TM), analytical standard', 'Pazufloxacinamesilate, Antibiotic for Culture Media Use Only', '(-)-(3S)-10-(1-AMINOCYCLOPROPYL)-9-FLUORO-2,3-DIHYDRO-3-METHYL-7-OXO-7H-PYRIDO(1,2,3-DE)-1,4-BENZOXAZINE-6-CARBOXYLIC ACID METHANESULFONATE', '(-)-(3S)-10-(1-AMINOCYCLOPROPYL)-9-FLUORO-2,3-DIHYDRO-3-METHYL-7-OXO-7H-PYRIDO(1,2,3-DE)-1,4-BENZOXAZINE-6-CARBOXYLIC ACID METHANESULPHONATE', '(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0,5,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid; methanesulfonic acid', '(S)-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid compound with methanesulfonic acid (1:1)', '(S)-10-(1-Aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid methanesulfonic acid salt', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (S)-,     monomethanesulfonate', '7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-, methanesulfonate (1:1)', 'T-3762; Pazufloxacin methanesulfonate; Pazufloxacin mesilate', 'Pazufloxacin', 'Pazufloxacin (mesylate)', '163680-77-1']	318.101585	1.63964	both	mcebio	pluskal_mce_1D3_D21_id
ZEVOZXRSCSSPAO-UHFFFAOYSA-N	ZEVOZXRSCSSPAO	Cc1csc(NC(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)n1	Cc1csc(NC(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)n1	H3B-120	['H3B-120', '2194903-42-7', 'N1-Benzyl-N1-methyl-N4-(4-methylthiazol-2-yl)piperidine-1,4-dicarboxamide', 'CHEMBL4649609', 'N1-benzyl-N1-methyl-N4-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide', 'BDBM50541999', 's3244', 'AKOS037435307', 'MS-26014', 'HY-136128', 'CS-0119659', 'F77735', 'Z1066493470', '1-N-Benzyl-1-N-methyl-4-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide', 'H3B-120', 'H3B-120', '2194903-42-7']	372.161997	2.863990000000002	positive	mcebio	pluskal_mce_1D3_D21_id
UNCMRQFSKAVFQU-QZGPORMMSA-N	UNCMRQFSKAVFQU	CC(CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C	C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	Mogroside I A1	['Mogroside I A1', '88901-46-6', 'Mogroside I-A1', '(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'mogroside IA', 'CHEBI:229951', 'DTXSID501317225', 'HY-N6854', 'AKOS040733765', 'MS-30904', 'CS-0100283', 'G16937', '(24R)-24-(beta-D-Glucopyranosyloxy)cucurbita-5-ene-3beta,11alpha,25-triol', 'Mogroside I A1', 'Mogroside I A1', '88901-46-6']	638.439384	3.2956000000000003	negative	mcebio	pluskal_mce_1D3_D21_id
NLDDIKRKFXEWBK-AWEZNQCLSA-N	NLDDIKRKFXEWBK	CCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1	CCCCC[C@H](O)CC(=O)CCc1cc(OC)c(O)cc1	6-Gingerol	"['6-Gingerol', 'gingerol', '23513-14-6', '[6]-Gingerol', '(6)-Gingerol', '(S)-(+)-[6]Gingerol', '(S)-(6)-Gingerol', '(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one', '(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one', '1391-73-7', '3-Decanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (5S)-', '(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone', 'UNII-925QK2Z900', 'CHEBI:10136', '(+)-[6]-Gingerol', '(+)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone', '(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone', '925QK2Z900', 'C17-H26-O4', 'CHEMBL402978', '(5S)-5-Hydroxy-1-(4-hydroxy-3-methoxy-phenyl)decan-3-one', '3-Decanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-', 'MFCD00210507', '3-Decanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-(+)-', ""5-Hydroxy-1-(4'-hydroxy-3'-methoxyphenyl)-3-decanone"", 'BDBM50317427', '(S)-(+)-[6]Gingerol;6-Gingerol', '5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone', 'CBiol_001786', 'SCHEMBL32102', 'BSPBio_001347', 'KBioGR_000067', 'KBioSS_000067', '(6)-GINGEROL [MI]', 'CHEMBL446043', 'GTPL2428', 'DTXSID3041035', 'KBio2_000067', 'KBio2_002635', 'KBio2_005203', 'KBio3_000133', 'KBio3_000134', 'Bio1_000072', 'Bio1_000561', 'Bio1_001050', 'Bio2_000067', 'Bio2_000547', 'HMS1361D09', 'HMS1791D09', 'HMS1989D09', 'HMS3402D09', 'SRCG-00265', '[6]-Gingerol, analytical standard', 'BDBM50275147', 'CA-422', 's3836', '[6]-Gingerol, >=98% (HPLC)', 'AKOS015888215', 'CCG-208033', 'CCG-208214', 'CS-6333', 'IDI1_033817', 'NCGC00163131-01', 'NCGC00163131-02', 'NCGC00163131-03', 'AC-33934', 'DS-12369', 'HY-14615', '1ST000358', '6-GINGEROL (CONSTITUENT OF GINGER)', 'NS00027445', 'C10462', '6-GINGEROL (CONSTITUENT OF GINGER) [DSC]', 'A816759', 'Q421081', 'SR-05000002341', 'Q-100300', 'SR-05000002341-2', 'W-205525', 'BRD-K26117720-001-02-2', '(S)-5-Hydroxy-1-(4-hydroxy-3-methoxy-phenyl-3-decanone', ""[1-(4''-hydroxy-3''-methoxyphenyl)-5-hydroxy-3-decanone]"", '(S)-(+)-[6]Gingerol; 6-Gingerol', '6-Gingerol', '[6]-Gingerol', '23513-14-6']"	294.183109	2.25427	missing	mcebio	pluskal_mce_1D3_D22_id
BLSQLHNBWJLIBQ-OZXSUGGESA-N	BLSQLHNBWJLIBQ	CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	terconazole	['terconazole', '67915-31-5', 'Triaconazole', 'Terazol 3', 'Terazol 7', 'Fungistat', 'Gyno-Terazol', 'Tercospor', 'termayazole', 'Terconazolum', 'Terconazol', 'DTXSID2045498', 'R 42470', '1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine', 'DTXCID0025498', 'CHEBI:82980', 'R-42470', 'R42470', 'R 42,470', 'NSC-331942', '1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)-4-(propan-2-yl)piperazine', '1-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)-rel-piperazine', 'rel-(2S,4S)-Terconazole', 'TERCONAZOLE (MART.)', 'TERCONAZOLE (USP-RS)', 'R-42,470', 'terconazolo', 'Panlomyc', 'TERCONAZOLE (EP MONOGRAPH)', 'TERCONAZOLE (USP MONOGRAPH)', 'NSC331942', 'NCGC00016912-01', 'Terconazole; 1-[4-[[(2RS,4SR)-2-(2,4-Dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)piperazine', 'CAS-67915-31-5', 'Terazol 3 (TN)', '(2R,4S)-terconazole', 'Terconazole (USP/INN)', 'Prestwick3_000495', 'CHEMBL1306', 'SCHEMBL23165', 'BSPBio_000389', '1-(4-((2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-4-(1-methylethyl)piperazine', 'MLS002153844', 'BIDD:GT0705', 'BPBio1_000429', 'CHEBI:9451', 'TerconazoleVaginal Cream 0.8%', 'G01AG02', 'HMS2096D11', 'HMS2233C22', 'HMS3713D11', 'Pharmakon1600-01503847', 'HY-B1790', 'PIPERAZINE, 1-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-4-(1-METHYLETHYL)-, CIS', 'Tox21_110679', 'BDBM50375318', 'MFCD05662369', 'NSC760361', 's5033', 'AKOS016846147', 'CCG-213216', 'CS-6456', 'DB00251', 'KS-1463', 'NSC-760361', 'NCGC00179575-01', 'AS-14153', 'Piperazine,1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)-, rel-', 'SMR001233206', 'AB00513849', 'NS00009370', 'C08080', 'C76152', 'D00888', 'AB00513849_07', 'A917374', 'EN300-20600044', 'SR-01000841196', 'J-008500', 'Q7701687', 'SR-01000841196-2', 'BRD-K86204871-001-02-2', 'BRD-K86204871-001-13-9', '1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-(propan-2-yl)piperazine', '1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine', '1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-yl-piperazine', '172587-59-6', '1H-Pyrazole-3-acetamide,5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-', 'rac-1-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-4-isopropylpiperazine', '1-[4-[[(2R)-2alpha-(2,4-Dichlorophenyl)-2beta-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4beta-yl]methoxy]phenyl]-4-(1-methylethyl)piperazine', 'terconazole', 'Terconazole', '67915-31-5']	531.180395	3.5649700000000024	positive	mcebio	pluskal_mce_1D3_D22_id
HAYYBYPASCDWEQ-UHFFFAOYSA-N	HAYYBYPASCDWEQ	CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1	CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1	Entrectinib	['Entrectinib', '1108743-60-7', 'RXDX-101', 'Rozlytrek', 'NMS-E628', 'Entrectinib (RXDX-101)', 'entrectinibum', 'Entrectinib(rxdx-101)', 'UNII-L5ORF0AN1I', 'L5ORF0AN1I', 'RXDX 101', 'N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((tetrahydro-2H-pyran-4-yl)amino)benzamide', 'Benzamide, N-(5-((3,5-difluorophenyl)methyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-((tetrahydro-2H-pyran-4-yl)amino)-', 'N-(5-(3,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide', 'N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide', 'N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide', 'Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]-', 'N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide', 'Entrectinib [INN]', 'Entrectinib [USAN:INN]', 'RXDX101', 'Rozlytrek (TN)', 'N-(5-((3,5-Difluorophenyl)methyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((oxan-4-yl)amino)benzamide', 'N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide', 'N-[5-(3,5-difluorobenzyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide', 'YMX', 'Entrectinib, 95%', 'RG 6268', 'Kinome_2659', 'ENTRECTINIB [MI]', 'ENTRECTINIB [JAN]', 'Entrectinib; NMS-E628', 'ENTRECTINIB [USAN]', 'ENTRECTINIB [WHO-DD]', 'Entrectinib (JAN/USAN/INN)', 'GTPL8290', 'SCHEMBL3512601', 'CHEMBL1983268', 'NMS-E 628', 'ENTRECTINIB [ORANGE BOOK]', 'L01XE56', 'C31H34F2N6O2', 'CHEBI:195558', 'HAYYBYPASCDWEQ-UHFFFAOYSA-N', 'NMS-E628;RXDX-101', 'DTXSID101026450', 'HMS3886H21', 'BCP16174', 'EX-A2261', 'MFCD28129099', 'NSC774769', 'NSC800095', 'RG6268', 's7998', 'AKOS030632786', 'CCG-270048', 'DB11986', 'NSC-774769', 'NSC-800095', 'RG-6268', 'SB17194', 'NCGC00484067-01', 'NCGC00484067-02', 'NCGC00484067-03', 'AC-31286', 'AS-75092', 'HY-12678', 'FT-0736318', 'NS00072566', 'D10926', 'EN300-7376549', 'A856078', 'Q25323953', 'RXDX101; RXDX 101; RXDX-101; NMS E628; NMS-E628;NMS E628', 'N-[5-(3,5-Difluoro-benzyl)-1H-indazol-3-yl]-4-(4-methyl-piperazin-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzamide', 'N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(tetrahydropyran-4-ylamino)benzamide', 'N-[5-[[3,5-bis(fluoranyl)phenyl]methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide', 'N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide', 'NMS-E-628', 'DA-47850', 'NMS-E628; RXDX-101', 'Entrectinib', 'Entrectinib', '1108743-60-7']	560.271131	3.2925200000000023	both	mcebio	pluskal_mce_1D3_D22_id
PCHKPVIQAHNQLW-CQSZACIVSA-N	PCHKPVIQAHNQLW	NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12	Niraparib	['Niraparib', '1038915-60-4', 'MK-4827', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide', 'MK4827', 'UNII-HMC2H89N35', 'MK 4827 (Base)', 'Niraparib [USAN]', 'HMC2H89N35', '2-{4-[(3s)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide', 'MK 4827', 'MK-4827 (Niraparib)', 'ZL-2306', 'JNJ-64091742', '2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide', 'CHEMBL1094636', 'CHEBI:176844', 'DTXSID50146129', 'Niraparib (USAN)', '2H-INDAZOLE-7-CARBOXAMIDE, 2-(4-(3S)-3-PIPERIDINYLPHENYL)-', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide;MK-4827', 'compound 56 (PMID 19873981)', 'compound 56 [PMID 19873981]', 'Niraparib [USAN:INN]', 'niraparibum', '2-(4-((3S)-piperidin-3-yl)phenyl)indazole-7-carboxamide', '2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide', '2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide', '2-(4-((3S)-PIPERIDIN-3-YL)PHENYL)-2H-INDAZOLE-7-CARBOXAMIDE', 'C19H20N4O', '3JD', 'Zejula (TN)', 'NIRAPARIB [INN]', 'NIRAPARIB [MI]', 'MK-4827(Niraparib)', 'NIRAPARIB [WHO-DD]', 'GTPL8275', 'SCHEMBL1421875', 'DTXCID8068620', 'AMY4192', 'EX-A290', 'L01XX54', 'MK-4827 (PARP-1)', 'BDBM50316226', 'MFCD17779309', 'NSC754355', 'NSC800020', 's2741', 'AKOS016004869', 'BCP9000940', 'CCG-267709', 'CS-0780', 'DB11793', 'MK-4827/MK4827', 'NSC-754355', 'NSC-800020', 'NCGC00346435-01', 'NCGC00346435-04', 'AC-28447', 'AS-35248', 'HY-10619', 'Akeega (niraparib and abiraterone acetate)', 'BCP0726000077', 'NS00072574', 'D10140', 'EN300-7364833', 'A857972', 'Q25326660', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]-; 2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide; Niraparib; Zejula; MK-4827', 'Niraparib', 'Niraparib', '1038915-60-4']	320.163711	1.8635500000000005	positive	mcebio	pluskal_mce_1D3_D22_id
PWACSDKDOHSSQD-IUTFFREVSA-N	PWACSDKDOHSSQD	Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1	Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1	ACRIVASTINE	['ACRIVASTINE', '87848-99-5', 'Semprex', 'Acrivastin', 'Acrivastinum', 'Acrivastina', 'BW 825C', 'BW-825C', 'BW A825C', 'CHEBI:83168', '(E)-6-((E)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid', '2-Propenoic acid, 3-(6-(1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl)-2-pyridinyl)-, (E,E)-', '2-Propenoic acid,3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-,(2E)-', 'A20F9XAI7W', '(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid', 'DTXSID6022555', 'NCGC00182053-02', 'Acrivastinum [Latin]', 'Acrivastina [Spanish]', '(E)-3-(6-((E)-3-(Pyrrolidin-1-yl)-1-(p-tolyl)prop-1-en-1-yl)pyridin-2-yl)acrylic acid', 'Acrivastine [USAN:INN:BAN]', '(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}acrylic acid', 'Acrivastine (USAN/INN)', 'UNII-A20F9XAI7W', '(E)-6-((E)-3-(1-Pyrrolidinyl-1-p-tolylpropenyl)-2-pyridinacrylsaeure', 'ACRIVASTINE [MI]', 'ACRIVASTINE [INN]', 'ACRIVASTINE [USAN]', 'ACRIVASTINE [VANDF]', 'SCHEMBL4702', 'ACRIVASTINE [MART.]', 'CHEMBL1224', 'ACRIVASTINE [WHO-DD]', 'MLS006010115', 'BIDD:GT0209', 'BW270C', 'DTXCID702555', 'Acrivastine, >=98% (HPLC)', 'ACRIVASTINE [ORANGE BOOK]', 'PWACSDKDOHSSQD-IUTFFREVSA-N', 'HMS3886E20', 'BCP06189', 'HY-B1510', 'Tox21_113015', 'AC-912', 'BDBM50487466', 'Benadryl Allgy Relief Plus Decongest', 'MFCD00869830', 's5718', 'AKOS005067182', 'SEMPREX-D COMPONENT ACRIVASTINE', 'CS-6454', 'DB09488', 'NCGC00182053-03', '(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid', 'ACRIVASTINE COMPONENT OF SEMPREX-D', 'AS-14623', 'SMR004701250', 'CAS-87848-99-5', 'NS00003303', 'D02760', 'D70156', 'EN300-7363287', 'A916142', 'Q342745', 'SR-01000942220', 'Q-200590', 'SR-01000942220-1', '(E)-3-{6-[3-pyrrolidino-1-(4-tolyl)prop-1E-enyl]-2-pyridyl}acrylic acid', '6-(3-(1-PYRROLIDINYL)-1-P-TOLYLPROPENYL)-2-PYRIDINEACRYLIC ACID', '3-(6-(1-(4-METHYLPHENYL)-3-(1-PYRROLIDINYL)-1-PROPENYL)-2-PYRIDINYL)-', '(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid', '2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-, (2E)-', 'BW825C', 'ACRIVASTINE', 'Acrivastine', '87848-99-5']	348.183778	3.7964800000000025	positive	mcebio	pluskal_mce_1D3_D22_id
VKOBVWXKNCXXDE-UHFFFAOYSA-N	VKOBVWXKNCXXDE	CCCCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCCCC(=O)O	Arachidic acid	['Arachidic acid', 'Icosanoic acid', 'EICOSANOIC ACID', '506-30-9', 'Arachic acid', 'n-Eicosanoic acid', 'Arachidinic acid', 'arachidate', 'eicosanoate', 'NSC 93983', 'Arachinsaeure', 'PQB8MJD4RB', 'UNII-PQB8MJD4RB', 'CHEBI:28822', 'Elcosanoic Acid', 'C20:0', 'eicosatrienoic-acid', 'EINECS 208-031-3', 'MFCD00002755', 'NSC-93983', 'DTXSID1060134', 'EC 208-031-3', 'n-eicosanoate', 'CH3-(CH2)18-COOH', 'CH3-[CH2]18-COOH', 'Eicosanoicacid', 'Icosanoicacid', 'Arachate', 'fatty acid 20:0', 'Arachidic acid, ?99%', 'Arachidic acid (synthetic)', 'Arachidic acid, >=99%', 'SCHEMBL6539', 'ARACHIDIC ACID [MI]', 'WLN: QV19', 'ARACHIDIC ACID [INCI]', 'CHEMBL1173381', 'DTXCID3040859', 'FA 20:0a', 'Arachidic acid, analytical standard', 'NSC93983', 'BBL027402', 'BDBM50463966', 'LMFA01010020', 's5570', 'STL373057', 'AKOS015839825', 'CCG-267612', 'CS-W004260', 'FA 20:0', 'HY-W004260', 'NCGC00475806-03', 'AC-15197', 'AS-14639', 'SY048912', 'DB-051805', 'AM20100241', 'Arachidic acid, synthetic, >=99.0% (GC)', 'NS00010584', 'Arachidic acid, Vetec(TM) reagent grade, 99%', 'C06425', 'O11825', 'A828210', 'Q409608', 'ARACHIDIC ACID (CONSTITUENT OF BORAGE SEED OIL)', '38660976-A573-4A36-B283-4EA09D1E22EC', '[1-Hydroxy-3-(methylisopentylamino)propylidene] Bisphosphonic Acid Monosodium Salt(Ibandronic Acid Impurity)', 'InChI=1/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22', 'FT-0625651', 'FT-0625652', 'icosanoic acid, eicosanoic acid, n-eicosanoic acid, arachic acid,', 'Arachidic acid', 'Arachidic acid', '506-30-9']	312.302831	7.112700000000007	missing	mcebio	pluskal_mce_1D3_D22_id
XXLFLUJXWKXUGS-UHFFFAOYSA-N	XXLFLUJXWKXUGS	COc1cc2c(C(=O)O)ccnc2cc1	COc1cc2c(C(=O)O)ccnc2cc1	Quininic acid	['Quininic acid', '86-68-0', '6-methoxyquinoline-4-carboxylic acid', '6-Methoxy-4-quinolinecarboxylic acid', '6-METHOXY-QUINOLINE-4-CARBOXYLIC ACID', '6-Methoxycinchoninic acid', 'Quininic acid [MI]', 'Cinchoninic acid, 6-methoxy-', 'NSC-403610', '4-Quinolinecarboxylic acid, 6-methoxy-', 'UNII-FS902DD40C', 'FS902DD40C', 'MFCD00024013', 'Chininsaure', 'RHODINYLACETATE', '4-Quinolinecarboxylicacid, 6-methoxy-', 'Prestwick0_001103', 'Prestwick1_001103', 'Prestwick2_001103', 'Oprea1_238538', 'SCHEMBL39557', 'SPBio_003083', 'CHEMBL1396390', 'DTXSID70323339', 'XXLFLUJXWKXUGS-UHFFFAOYSA-N', 'HMS1571M08', 'HY-N7354', '4-Quinolinecarboxylicacid,6-methoxy-', 'NSC403610', 'AKOS022505953', 'SB39106', 'CAS-86-68-0', 'NCGC00016341-01', 'AS-41373', 'SY055224', 'DB-008493', 'CS-0113794', 'M2751', 'A19249', 'EN300-629989', 'AE-562/43287134', 'Q27278170', 'Z1508915640', 'FT-0631408', 'Quininic acid', 'Quininic acid', '86-68-0']	203.058243	0.99606	both	mcebio	pluskal_mce_1D3_D22_id
HVXBOLULGPECHP-WAYWQWQTSA-N	HVXBOLULGPECHP	COc1c(O)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1	COc1c(O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1	Combretastatin A4	"['Combretastatin A4', '117048-59-6', 'Combretastatin A-4', 'Combrestatin A4', '(Z)-2-METHOXY-5-(3,4,5-TRIMETHOXYSTYRYL)PHENOL', 'Combretastatin 4', 'Combretastatin-A4', 'Crc 87-09', 'CA-4', ""2'-deoxycombretastatin A1"", 'NSC-613729', '2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol', 'CHEMBL67', 'MFCD03453309', ""3,4,5-Trimethoxy-3'-hydroxy-4'-methoxystilbene"", 'NSC-817373', '16U6OP69RQ', 'Phenol, 2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-', '2-Methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol', 'CA4', '2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenol', '2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol', 'Phenol, 2-methoxy-5-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (Z)-', 'NSC 817373', 'Crc-98-09', 'UNII-16U6OP69RQ', 'combretastin A4', 'Combrestatin A-4', 'Combretastin A-4', 'combretastatin-A-4', 'Combretastastin A-4', 'NSC 609397', 'NSC 613729', '2-methoxy-5-(3,4,5-trimethoxystyryl)phenol', 'Z-Combretastatin A-4', '2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol', 'SCHEMBL18945', 'combretastatin A-4, (CSA4)', 'CA 4', 'GTPL8854', 'COMBRETASTATIN A-4 [MI]', 'CHEBI:181391', 'DTXSID101025983', 'HMS3650G11', 'AMY24892', 'COMBRETASTATIN A4 [WHO-DD]', 'EX-A4207', 'HY-N2146', 'BDBM50005480', 's7783', 'AKOS015950727', 'AC-5280', 'CCG-265026', 'CS-6023', 'DB14680', 'DS-5860', 'Phenol,4,5-trimethoxyphenyl)ethenyl]-', 'ST-1986', 'C2520', 'Combretastatin A4, >=98% (HPLC), powder', 'NS00116331', '5-(3,4,5-trimethoxystyryl)-2-methoxyphenol', 'C20268', ""3'-Hydroxy-3,4,4',5-tetramethoxy-cis-stilbene"", 'EN300-1587417', '(Z)-5-(3,4,5-trimethoxystyryl)-2-methoxyphenol', 'SR-01000946784', ""(Z)-3''-hydroxy-3,4,4'',5-tetramethoxystilbene"", 'Q5150955', 'SR-01000946784-1', 'Z2312943638', ""[3,4,5-trimethoxy-3'-hydroxy-4'-methoxy-(z)-stilbene]"", '2-Methoxy-5-[(Z)-2-(3,4,5-trimethox y-phenyl)-vinyl]-phenol', '(combretastin A-4)2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol', '5-[(S)-2-Hydroxy-2-(3,4,5-trimethoxy-phenyl)-ethyl]-2-methoxy-phenol', '(combretastatin A-4)2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol', ""1-(3,4,5-Trimethoxyphenyl)-2-(3'-hydroxy-4'-methoxyphenyl) ethane 3,4,5-trimethoxy-3'-hydroxy-4'-methoxystilbene"", ""1-(3,4,5-Trimethoxyphenyl)-2-(3'-hydroxy-4'-methoxyphenyl)ethene"", '2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol', 'ACT02766', '2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)-1-ethenyl]phenol', 'Combretastatin A4', 'Combretastatin A4', '117048-59-6']"	316.131074	1.1755299999999995	positive	mcebio	pluskal_mce_1D3_D22_id
GUXXEUUYCAYESJ-UHFFFAOYSA-N	GUXXEUUYCAYESJ	Nc1ncc(-c2cc3c4c(cnc3cc2)ccc(=O)n4-c2cccc(C(F)(F)F)c2)cc1	Nc1ncc(-c2cc3c4c(cnc3cc2)ccc(=O)n4-c2cccc(C(F)(F)F)c2)cc1	Torin 2	['Torin 2', '1223001-51-1', 'Torin2', 'Torin-2', '9-(6-AMINOPYRIDIN-3-YL)-1-(3-(TRIFLUOROMETHYL)PHENYL)BENZO[H][1,6]NAPHTHYRIDIN-2(1H)-ONE', 'C24H15F3N4O', '9-(6-AMINO-3-PYRIDINYL)-1-[3-(TRIFLUOROMETHYL)PHENYL]-BENZO[H]-1,6-NAPHTHYRIDIN-2(1H)-ONE', 'CHEMBL1765602', 'CHEBI:90682', '9-(6-Aminopyridin-3-Yl)-1-[3-(Trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1h)-One', '9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one', '9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)-phenyl)benzo[h][1,6]naphthyridin-2(1H)-one', '9-(6-AMINO-PYRIDIN-3-YL)-1-(3-TRIFLUOROMETHYL-PHENYL)-1H-BENZO[H][1,6]NAPHTHYRIDIN-2-ONE', 'BENZO[H]-1,6-NAPHTHYRIDIN-2(1H)-ONE, 9-(6-AMINO-3-PYRIDINYL)-1-[3-(TRIFLUOROMETHYL)PHENYL]-', '17G', '9-(6-Amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h]-1,6-naphthyridin-2(1H)-one', 'MLS006011167', 'GTPL8839', 'SCHEMBL6876328', 'DTXSID00679917', 'EX-A431', 'GUXXEUUYCAYESJ-UHFFFAOYSA-N', 'HMS3265O05', 'HMS3265O06', 'HMS3265P05', 'HMS3265P06', 'HMS3651N13', 'BCP02612', 'BDBM50341209', 'HB2254', 'MFCD18782652', 'NSC775727', 's2817', 'AKOS024458055', 'CCG-265003', 'CS-0236', 'NSC-775727', 'PB34957', 'NCGC00263216-01', 'NCGC00263216-02', 'NCGC00263216-09', 'NCGC00263216-13', 'AC-31520', 'AS-74405', 'HY-13002', 'SMR004702936', 'DB-084736', 'SW218309-2', 'A846902', 'J-519481', 'BRD-K68174511-001-01-7', 'Q27089008', '9-(6-amino-3-pyridyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one', '9-(6-Amino-3-pyridinyl)-1-[3-(trifl uoromethyl)phenyl]-benzo[h]-1,6-naphthyridin-2(1H) -one', '9-(6-AMINOPYRIDIN-3-YL)-1-[3-(TRIFLUOROMETHYL)PHENYL]-1H,2H-BENZO[H]1,6-NAPHTHYRIDIN-2-ONE', 'FT-0700124', 'Torin 2', 'Torin 2', '1223001-51-1']	432.119796	4.239600000000002	positive	mcebio	pluskal_mce_1D3_D22_id
FWUQWDCOOWEXRY-ZDUSSCGKSA-N	FWUQWDCOOWEXRY	NC(Cc1ccccn1)c1ccccc1	N[C@@H](Cc1ccccn1)c1ccccc1	Lanicemine	['Lanicemine', '153322-05-5', 'AZD6765', 'Lanicemine [INN]', 'Lanicemine(free base)', 'Lanicemine (free base)', 'AR-R15896AR', 'AZD-6765', 'ARL 15896', '(1S)-1-phenyl-2-(pyridin-2-yl)ethan-1-amine', '(S)-1-Phenyl-2-(pyridin-2-yl)ethanamine', '9TMU325RK3', '(1S)-1-phenyl-2-pyridin-2-ylethanamine', 'FPL 15896', 'UNII-9TMU325RK3', 'AR-R 15896', 'LANICEMINE [WHO-DD]', 'CHEMBL467084', 'GTPL7681', 'SCHEMBL1422817', 'DTXSID30870011', 'ZB0597', 'AKOS026744074', 'DB11889', '(+)-2-(S)-beta-Aminophenethyl-pyridine', '(+)-2-((S)-beta-Aminophenethyl)pyridine', 'HY-108235', 'CS-0027621', 'NS00068120', 'EN300-152521', '(+)-2-((S)-.BETA.-AMINOPHENETHYL)PYRIDINE', 'Q15409412', 'AR-R-15896AR', '153322-06-6', 'Lanicemine (dihydrochloride)', 'Lanicemine dihydrochloride', 'AZD-6765 dihydrochloride', 'ARL-15896AR', 'FPL-15896AR', '59E712CNQR', '(1S)-1-Phenyl-2-pyridin-2-ylethanamine dihydrochloride', '(1S)-1-phenyl-2-pyridin-2-ylethanamine;dihydrochloride', 'UNII-59E712CNQR', 'Laniceminedihydrochloride', 'starbld0000401', 'AZD6765 dihydrochloride', 'SCHEMBL6021910', 'ARL 15896AR', 'FPL 15896AR', '2-Pyridineethanamine, alpha-phenyl-, (alphaS)-, dihydrochloride', 'HY-108235A', 'MS-23837', 'CS-0112891', 'EN300-177531', '(s)-alpha-phenyl-2-pyridine-ethanamine dihydrochloride', 'Q27261696', '(S)-1-Phenyl-2-(pyridin-2-yl)ethanamine dihydrochloride', '(1S)-1-phenyl-2-(pyridin-2-yl)ethan-1-amine dihydrochloride', '2-PYRIDINEETHANAMINE, .ALPHA.-PHENYL-, (.ALPHA.S)-, DIHYDROCHLORIDE', 'AZD6765 (dihydrochloride); ARL 15896AR', 'Lanicemine', 'Lanicemine (dihydrochloride)', '153322-06-6']	198.115698	2.2146800000000004	positive	mcebio	pluskal_mce_1D3_D22_id
DQVRUUKJUZNKSW-UHFFFAOYSA-N	DQVRUUKJUZNKSW	COc1ccc(C(=O)c2ccccc2-c2cc3c(cc2)-c2c(cc(C(=O)NCc4ccc(C)cc4)s2)CS3(=O)=O)cc1	COc1ccc(C(=O)c2ccccc2-c2cc3c(cc2)-c2c(cc(C(=O)NCc4ccc(C)cc4)s2)CS3(=O)=O)cc1	WEHI-9625	['WEHI-9625', '2595314-46-6', '7-[2-(4-Methoxybenzoyl)phenyl]-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide', 'SCHEMBL24634617', 'AKOS040740564', 'MS-30554', 'CID 138805616', 'HY-128777', 'CS-0105122', 'G17128', 'WEHI-9625', 'WEHI-9625', None]	593.133065	5.188700000000004	both	mcebio	pluskal_mce_1D3_D23_id
WHBIGIKBNXZKFE-UHFFFAOYSA-N	WHBIGIKBNXZKFE	CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1	CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1	Delavirdine	['Delavirdine', '136817-59-9', 'Rescriptor', 'Delavirdine [INN]', 'u-90152', 'N-(2-(4-(3-(Isopropylamino)pyridin-2-yl)piperazine-1-carbonyl)-1H-indol-5-yl)methanesulfonamide', 'U 90152', 'Delavirdine (INN)', '2-(4-(5-Methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine', 'DLV', 'N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide', 'DOL5F9JD3E', '1-(3-((1-Methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine', 'CHEMBL593', 'N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide', 'DTXSID6022892', 'CHEBI:119573', '(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE', 'NCGC00168776-01', 'BHAP-U 90152', 'U 90152;BHAP-U 90152', '(N-[2-[4-[3-(1-methylethylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl] methanesulfonamide)', 'N-(2-(1-(3-(isopropylamino)pyridin-2-yl)piperazine-4-carbonyl)-1H-indol-5-yl)methanesulfonamide', 'N-[2-(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazine-1-carbonyl)-1H-indol-5-yl]methanesulfonamide', 'N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide', 'DTXCID302892', 'UNII-DOL5F9JD3E', 'Rescriptor (TM)', 'N-[2-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide', 'CAS-136817-59-9', 'C22H28N6O3S', 'Delavirdine (*Mesylate salt*)', 'SR-05000001471', 'U90152S (*Mesylate salt*)', 'PNU-90152-T', 'Delavirdine(U-90152) & .a.IFN', 'DELAVIRDINE [MI]', 'DELAVIRDINE [VANDF]', 'U90152', 'SCHEMBL34420', 'DELAVIRDINE [WHO-DD]', 'BDBM1944', 'GTPL12674', 'HMS2089F20', 'HMS3713A14', 'BCP08068', 'Tox21_112637', 'AKOS015965076', 'Tox21_112637_1', 'CS-1660', 'DB00705', 'DT-0031', 'NCGC00168776-02', 'NCGC00168776-03', 'NCGC00168776-10', 'HY-10571', 'N-{2-[(4-{3-[(1-methylethyl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide', 'FT-0603115', 'NS00071587', 'C06941', 'D07782', 'AB01275468-01', 'EN300-7442125', 'Q370244', 'J-006916', 'SR-05000001471-1', 'N-{2-[(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide', 'Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]- & alpha-Interferon', '147221-93-0', 'Delavirdine (mesylate)', 'DELAVIRDINE MESYLATE', 'Delavirdine mesilate', 'U-90152S', 'delavirdine methanesulfonate', 'Delavirdine mesylate [USAN]', 'Delavirdine monomethanesulfonate', 'N-(2-(4-(3-(isopropylamino)pyridin-2-yl)piperazine-1-carbonyl)-1H-indol-5-yl)methanesulfonamide methanesulfonate', 'CHEBI:4379', '421105KRQE', '1-(3-(Isopropylamino)-2-pyridyl)-4-((5-methanesulfonamidoindol-2-yl)carbonyl)piperazine monomethanesulfonate', 'Methanesulfonamide, N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-, methanesulfonate (1:1)', 'Delavirdine mesilate (JAN)', 'Delavirdine mesylate (USAN)', 'U 90152 (mesylate);BHAP-U 90152 (mesylate)', 'DELAVIRDINE MESILATE [JAN]', 'Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-, monomethanesulfonate', 'UNII-421105KRQE', 'HSDB 7162', 'Rescriptor (TN)', '1-[3-(Isopropylamino)-2-pyridyl]-4-[(5-methanesulfonamidoindol-2-yl)carbonyl]piperazine monomethanesulfonate', 'DRG-0166', 'U 90152E', 'U 90152S', 'U 90152T', 'CHEMBL929', 'U 90152 (mesylate)', 'SCHEMBL40522', 'BHAP-U 90152 (mesylate)', 'DTXSID701017136', 'DELAVIRDINE MESYLATE [HSDB]', 'BCP09460', 'DELAVIRDINE MESYLATE [VANDF]', 'DELAVIRDINE MESILATE [MART.]', 'HY-10571A', 's6452', 'DELAVIRDINE MESYLATE [WHO-DD]', 'AKOS024458004', 'AT12830', 'CS-1661', 'Delavirdine mesylate, >=98% (HPLC)', 'DELAVIRDINE METHANESULFONATE [MI]', 'BS-15144', 'DELAVIRDINE MESYLATE [ORANGE BOOK]', 'U-90152T', 'FT-0603116', 'C08087', 'D00895', 'EN300-19767275', 'J-008332', 'SR-05000001471-2', 'Q27068164', 'Z3243811539', '1-(3-(ISOPROPYLAMINO)-2-PYRIDYL)-4-((5-METHANESULPHONAMIDOINDOL-2-YL)CARBONYL)PIPERAZINE MONOMETHANESULPHONATE', '1-[3-[(1-Methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-piperazine monomethanesulfonate', 'methanesulfonic acid;N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide', 'N-(2-(4-(3-(isopropylamino)pyridin-2-yl)piperazine-1-carbonyl)-1H-indol-5-yl)methanesulfonamidemethanesulfonate', 'N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide methanesulfonate', 'N-[2-(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazine-1-carbonyl)-1H-indol-5-yl]methanesulfonamide; methanesulfonic acid', 'N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide; compound with methanesulfonic acid', 'PIPERAZINE, 1-(3-((1-METHYLETHYL)AMINO)-2-PYRIDINYL)-4-((5-((METHYLSULPHONYL)AMINO)-1H-INDOL-2-YL)CARBONYL)-, MONOMETHANESULPHONATE', 'U 90152 (mesylate); BHAP-U 90152 (mesylate)', 'Delavirdine', 'Delavirdine (mesylate)', '147221-93-0']	456.19436	1.0921400000000014	both	mcebio	pluskal_mce_1D3_D23_id
AKQXQLUNFKDZBN-UHFFFAOYSA-N	AKQXQLUNFKDZBN	Cc1c(-c2c(C)c(=O)[nH]c(=O)n2C)ccc(Oc2c(C(F)(F)F)cccn2)c1	Cc1c(-c2c(C)c(=O)[nH]c(=O)n2C)ccc(Oc2c(C(F)(F)F)cccn2)c1	Tavapadon	['Tavapadon', '(Rac)-Tavapadon', '1643489-24-0', '1643462-64-9', 'Tavapadon [USAN]', 'PF-06649751', 'PT4P8MJP8L', 'CVL-751', 'Tavapadon (USAN)', '1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidine-2,4-dione', '1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione', '(-)-1,5-Dimethyl-6-(2-methyl-4-((3-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)pyrimidine-2,4(1H,3H)-dione', '2,4(1H,3H)-Pyrimidinedione, 1,5-dimethyl-6-(2-methyl-4-((3-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)-, (-)-', 'AKQXQLUNFKDZBN-UHFFFAOYSA-N', '1,5-dimethyl-6-(2-methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-3H-pyrimidine-2,4-dione', 'TAVAPADON [INN]', 'UNII-PT4P8MJP8L', 'CHEMBL3697617', 'SCHEMBL16334991', 'DTXSID301337071', 'BCP32804', 'EX-A3416', 'AKOS040742684', 'DB14899', 'HY-119486A', 'AC-36997', 'MS-26523', 'DB-186035', 'CS-0131271', 'D11431', 'G17190', '(-)-1,5-DIMETHYL-6-(2-METHYL-4-((3-(TRIFLUOROMETHYL)-2-PYRIDINYL)OXY)PHENYL)-2,4(1H,3H)-PYRIMIDINEDIONE', '(-)-1,5-dimethyl-6-(2-methyl-4-((3-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)-2,4(1H,3H)-pyrimidinedione', '1,5-Dimethyl-6-(2-methyl-4-((3-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)pyrimidine-2,4(1H,3H)-dione', '6-(4-(3-(Trifluoromethyl)pyridin-2-yloxy)-2-methylphenyl)-1,5-dimethylpyrimidine-2,4(1h,3h)-dione', '86W', 'PF-06649751;PF 06649751;PF-6649751;PF-06649751;PF06649751;PF 06649751', '(Rac)-PF-06649751; (Rac)-CVL-751', 'Tavapadon', '(Rac)-Tavapadon', '1643462-64-9']	391.114376	3.894350000000003	positive	mcebio	pluskal_mce_1D3_D23_id
MFYSYFVPBJMHGN-ZPOLXVRWSA-N	MFYSYFVPBJMHGN	CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	cortisone	"['cortisone', '53-06-5', ""Kendall's compound E"", 'Cortisate', 'Cortistal', 'Cortivite', 'Andreson', 'Cortisal', ""Reichstein's substance FA"", 'Adrenalex', 'Cortogen', 'Reichstein Fa', ""Wintersteiner's compound F"", '11-Dehydro-17-hydroxycorticosterone', '17-Hydroxy-11-dehydrocorticosterone', 'Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-', 'Cortandren', 'Cortison', 'Cortisona', '17,21-Dihydroxypregn-4-ene-3,11,20-trione', 'Cortisonum', 'Kortison', '4-Pregnene-17alpha,21-diol-3,11,20-trione', '17alpha-Hydroxy-11-dehydrocorticosterone', 'NSC 9703', '17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione', '17alpha,21-Dihydroxypregn-4-ene-3,11,20-trione', 'Cortisonum [INN-Latin]', 'Pregn-4-en-17alpha,21-diol-3,11,20-trione', 'Cortisona [INN-Spanish]', 'NSC-9703', 'EINECS 200-162-4', ""Kendall's compound"", '[3H]-cortisone', 'Prestwick_132', 'UNII-V27W9254FZ', 'DTXSID5022857', 'CHEBI:16962', 'AI3-52938', 'V27W9254FZ', 'delta(sup4)-pregnene-17alpha,21-diol-3,11,20-trione', 'MLS000028540', 'DTXCID102857', '[3H]cortisone', 'NSC9703', 'Cortisone (INN)', 'MFCD00003610', 'SMR000058334', 'CORTISONE [INN]', 'Cortisonum (INN-Latin)', '17.alpha.-Hydroxy-11-dehydrocorticosterone', 'Cortisona (INN-Spanish)', 'CORTISONE (USP-RS)', 'CORTISONE [USP-RS]', '(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione', 'Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy', 'Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione', 'Cortisone [INN:BAN]', '(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione', 'PREDNISONE IMPURITY A (EP IMPURITY)', 'PREDNISONE IMPURITY A [EP IMPURITY]', 'HYDROCORTISONE IMPURITY B (EP IMPURITY)', 'HYDROCORTISONE IMPURITY B [EP IMPURITY]', 'CAS-53-06-5', 'Cortisone (TN)', 'NCGC00095935-01', 'Kendalls Compound E', 'Corlin (Salt/Mix)', 'Therapeutic Cortisone', 'Cortelan (Salt/Mix)', 'Ricortex (Salt/Mix)', 'Cortadren (Salt/Mix)', 'Scheroson (Salt/Mix)', 'Cortisone, >=98%', 'Opera_ID_541', 'CORTISONE [MI]', 'Reichsteins Substance Fa', 'Prestwick0_000273', 'Prestwick1_000273', 'Prestwick2_000273', 'Prestwick3_000273', 'Spectrum5_002051', 'CORTISONE [VANDF]', 'bmse000663', 'CORTISONE [WHO-DD]', 'SCHEMBL4888', 'CHEMBL1499', 'Lopac0_000240', 'BSPBio_000146', 'Cortisonum 30 Special Order', 'MLS001076142', 'MLS001424269', 'MLS002207137', '17.alpha.,11,20-trione', 'SPBio_002365', 'Cortisone, 1mg/ml in Methanol', 'BPBio1_000162', 'GTPL5171', 'BDBM13739', 'H02AB10', 'S01BA03', 'Cortisone 0.1 mg/ml in Methanol', 'HMS1568H08', 'HMS2052A21', 'HMS2095H08', 'HMS2235P19', 'HMS3260P21', 'HMS3712H08', 'Tox21_111539', 'Tox21_301440', 'Tox21_500240', 'LMST02030090', 's5869', 'AKOS015840096', 'AKOS015894868', 'Tox21_111539_1', 'CCG-101143', 'CS-5097', 'DB14681', 'LP00240', 'NC00393', 'SDCCGSBI-0050228.P002', '4-Pregnene-17.alpha.,11,20-trione', 'NCGC00023939-03', 'NCGC00023939-04', 'NCGC00023939-05', 'NCGC00023939-06', 'NCGC00023939-07', 'NCGC00023939-08', 'NCGC00023939-09', 'NCGC00023939-11', 'NCGC00023939-15', 'NCGC00255108-01', 'NCGC00260925-01', 'Pregn-4-en-17.alpha.,11,20-trione', 'AC-33118', 'AS-11686', 'HY-17461', 'NCI60_042165', 'EU-0100240', 'NS00010356', 'C 2755', 'C00762', 'D07749', 'D96089', 'Pregn-4-ene-3,20-trione, 17,21-dihydroxy-', '17,21-Dihydroxy-pregn-4-ene-3,11,20-trione', '.delta.(sup4)-pregnene-17.alpha.,11,20-trione', '4-Pregnene-17.alpha.,21-diol-3,11,20-trione', 'Q423185', 'SR-01000000094', 'Pregn-4-en-17.alpha.,21-diol-3,11,20-trione', 'SR-01000000094-3', 'W-105776', '17.alpha.,21-Dihydroxy-4-pregnene-3,11,20-trione', 'BRD-K43736954-001-03-3', 'Cortisone, certified reference material, TraceCERT(R)', 'WLN: L E5 B666 CV OV MUTJ A1 E1 FV1Q FQ', '.DELTA.4-pregnene-17.alpha.,21-diol-3,11,20-trione', '17.alpha.,21.beta.-Dihydroxypregn-4-ene-3,11,20-trione', '(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione', ""Kendall's Compound E; 4-Pregnene-17alpha,21-diol-3,11,20-trione; Reichstein's Substance Fa"", 'UQC', 'Cortone', '(non-d)Cortisone-d2', ""17-Hydroxy-11-dehydrocorticosterone; Kendall's compound E"", 'cortisone', 'Cortisone', '53-06-5']"	360.193674	1.9898	negative	mcebio	pluskal_mce_1D3_D23_id
MUTNCGKQJGXKEM-UHFFFAOYSA-N	MUTNCGKQJGXKEM	CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2	CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2	Tamibarotene	['Tamibarotene', '94497-51-5', 'Am 80', '4-((5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl)benzoic acid', 'retinobenzoic acid', 'AM-80', 'Am80', 'Amnoid', 'Amnolake', '4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid', 'Tamibaro', 'TOS-80T', '4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid', 'INNO-507', 'TM-411', 'NSC 608000', 'NSC-608000', 'Tamibarotene(Am-80)', 'SY-1425', '4-((5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbamoyl)benzoic acid', 'CHEMBL25202', 'DTXSID5046853', 'CHEBI:32181', '08V52GZ3H9', 'OP-01', 'MFCD00866188', 'NSC608000', 'RR-110', 'Benzoic acid, 4-(((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)amino)carbonyl)-', 'NCGC00181111-01', 'DTXCID3026853', '4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)amino]carbonyl]benzoic acid', 'SMR002530320', 'CAS-94497-51-5', 'Tamibarotene [INN]', 'C22H25NO3', 'Amnoleuk', 'UNII-08V52GZ3H9', '2cbr', '4-(((5,6,7,8-TETRAHYDRO-5,5,8,8-TETRAMETHYL-2-NAPHTHALENYL)AMINO)CARBONYL)BENZOIC ACID', 'A80', 'Amnoid (TN)', 'Tetrahydrofurfurylacrylate', 'and OP-01', 'Tamibarotene (JAN/INN)', 'TAMIBAROTENE [MI]', 'TAMIBAROTENE [JAN]', 'Tamibarotene [USAN:INN]', 'TAMIBAROTENE [USAN]', 'SCHEMBL36207', 'TAMIBAROTENE [MART.]', 'MLS003899239', 'MLS004774034', 'MLS006011150', 'TAMIBAROTENE [WHO-DD]', 'GTPL2648', 'TOS-80', 'Tamibarotene, >=98% (HPLC)', 'MUTNCGKQJGXKEM-UHFFFAOYSA-N', '4-[(1,1,4,4-tetramethyltetralin-6-yl)carbamoyl]benzoic acid', 'HMS3652H04', 'HMS3743C03', 'BCP07492', 'OMS-0728', 'WHO 7349', 'Tox21_112725', 'BDBM50061625', 's4260', 'AKOS015902693', 'N-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)terephthalamic acid', 'Tox21_112725_1', 'AC-7049', 'CCG-268044', 'CS-0654', 'DB04942', 'NCGC00181111-02', '121GE003', 'AS-14083', 'HY-14652', 'NCI60_004716', 'AM20060757', 'NS00068306', 'SW219913-1', 'Z-208', 'D01418', 'A844987', 'Q7681221', '4-(((5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)amino)carbonyl)benzoic acid', '4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)benzoic acid', '4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tet ramethyl-2-naphthalenyl)amino]carbonyl]benzoic acid', 'Terephthalic acid mono-5,5,8,8-tetramethyl- 5,6,7, 8-tetrahydro-2-naphthylamide', 'Terephthalic acid mono-5,8,8-tetramethyl- 5,6,7,8-tetrahydro-2-naphthylamide', 'FT-0601534', 'Tamibarotene', 'Tamibarotene', '94497-51-5']	351.183444	4.386650000000003	both	mcebio	pluskal_mce_1D3_D23_id
QXIPXNZUEQYPLZ-QSUZLTIMSA-N	QXIPXNZUEQYPLZ	COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2oc(-c3ccccc3)cc(=O)c2c1O	COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O	36948-76-2	['36948-76-2', 'Oroxylin A glucoronide', 'Oroxyloside', 'Oroxylin A-7-O-glucuronide', 'Oroxylin A 7-o-glucuronide', 'Oroxylin A 7-O-beta-D-glucuronide', 'Oroxylin 7-glucuronide', '6-Methoxybaicalein 7-glucuronide', 'Oroxylin a-7-glucoronide', 'O84RM2NAEQ', 'oroxylin 7-O-beta-D-glucuronide', '(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid', '5,7-dihydroxy-6-methoxyflavone 7-O-beta-D-glucuronide', '5-hydroxy-6-methoxy-flavone-7-yl beta-D-glucopyranosiduronic acid', '5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid', 'Oroxylin A 7-glucuronide', 'UNII-O84RM2NAEQ', 'MEGxp0_000536', 'CHEMBL4171934', 'SCHEMBL21695683', 'ACon1_001096', 'CHEBI:61670', 'DTXSID201310901', 'HY-N2481', 'MFCD23379930', 'AKOS027326569', 'beta-D-Glucopyranosiduronic acid, 5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl', 'Oroxyloside;  Oroxylin A 7-glucuronide', 'NCGC00169680-01', '1ST40013', 'AC-34588', 'AS-82761', 'Oroxyloside;Oroxylin A-7-O--D-glucuronide', 'CS-0022752', 'OROXYLIN A-7-O-.BETA.-D-GLUCURONIDE', 'BRD-K83886129-001-01-1', 'Q27131267', '(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid', '.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-6-METHOXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL', 'NCGC00169680-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid', 'Oroxylin A 7-O-beta-D-glucuronideOroxylin A-7-O-glucuronide; Oroxylin A 7-O-beta-D-glucuronide; Oroxylin A 7-o-glucuronide', 'Oroxyloside; Oroxylin A-7-O-β-D-glucuronide', '36948-76-2', 'Oroxylin A-7-O-glucuronide', '36948-76-2']	460.100561	-0.8505799999999979	both	mcebio	pluskal_mce_1D3_D23_id
DOFJNFPSMUCECH-UHFFFAOYSA-N	DOFJNFPSMUCECH	COc1c(OC)cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1	COc1c(OC)cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1	Demethylnobiletin	"['Demethylnobiletin', '2174-59-6', '5-Demethylnobiletin', '5-O-Demethylnobiletin', '5-O-Desmethylnobiletin', '2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one', ""5-hydroxy-6,7,8,3',4'-pentamethoxyflavone"", '2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one', 'OGE0V42MOT', 'UNII-OGE0V42MOT', 'NSC-618927', ""5-Hydroxy-3',4',6,7,8-pentamethoxyflavone"", 'DTXSID60176134', '4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-', '5-demethyl nobiletin', 'CHEMBL75978', 'SPECTRUM1505030', 'SCHEMBL1764120', 'DTXCID6098625', '5-Desmethoxynobiletin (incorr.)', 'CHEBI:175933', 'DOFJNFPSMUCECH-UHFFFAOYSA-N', 'HY-N1942', 'LMPK12111479', 'MFCD08458849', 'NSC618927', 's9421', 'AKOS016010675', 'CCG-214126', 'NCGC00094903-01', 'AC-34652', 'AS-78590', 'NCI60_005663', '1ST175211', 'CS-0018253', 'A878936', ""Flavone, 5-hydroxy-3',4',6,7,8-pentamethoxy-"", 'SR-05000002635', 'SR-05000002635-1', 'BRD-K17726681-001-01-0', 'Q27285643', '2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one', '5-O-Demethylnobiletin5-O-Demethylnobiletin; 5-O-Desmethylnobiletin; 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one', 'FT-0698018', 'Demethylnobiletin', '5-O-Demethylnobiletin', '2174-59-6']"	388.115818	0.5255899999999998	positive	mcebio	pluskal_mce_1D3_D23_id
LNHSQAOQVNHUGL-QRBHCBQLSA-N	LNHSQAOQVNHUGL	O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	DBCO-PEG4-Biotin	['DBCO-PEG4-Biotin', '1255942-07-4', 'ADIBO-NH-PEG2-Biotin', 'DBCO-NH-PEG4-Biotin', '5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide', 'N-(3-((Z)-dibenzo[b,f]azocin-5(6H)-yl)-3-oxopropyl)-1-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)-3,6,9,12-tetraoxapentadecan-15-amide', 'DBCO-PEG(4)-Biotin', 'SCHEMBL22515962', 'DTXSID601099282', 'MFCD22572661', 'AKOS037647936', 'BP-22295', 'HY-130809', 'CS-0114124', 'G14180', 'Dibenzocyclooctyne-PEG4-biotin conjugate, for Copper-free Click Chemistry', '(3aS,4S,6aR)-N-[19-(11,12-Didehydrodibenz[b,f]azocin-5(6H)-yl)-15,19-dioxo-3,6,9,12-tetraoxa-16-azanonadec-1-yl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide', 'DBCO-PEG4-Biotin', 'DBCO-PEG4-Biotin', '1255942-07-4']	749.345835	2.1930600000000045	both	mcebio	pluskal_mce_1D3_D23_id
PKRPFNXROFUNDE-LLVKDONJSA-N	PKRPFNXROFUNDE	COc1c2ccoc2c(OCC(O)C(C)(C)O)c2c1ccc(=O)o2	COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2c1ccc(=O)o2	Byakangelicin	['Byakangelicin', '482-25-7', 'Biacangelicin', 'Bjacangelicin', 'Bjakangelicin', 'Byankagelicine', 'Byacangelicin', 'Byak-angelicin', '(+)-Byakangelicin', '7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-', '7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-, (R)-', 'CHEBI:3250', 'LE80Z850I1', '(R)-9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one', '(R)-9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one', '9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one', '9-[(2R)-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one', 'C17H18O7', 'Byakangelicine', '9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one', 'MLS000574875', 'UNII-LE80Z850I1', 'BYAKANGELICIN, (+)-', 'CHEMBL508648', 'DTXSID70197456', 'Biacangelicin, analytical standard', 'HMS2194N09', 'HY-N6022', 'BDBM50361390', 'AKOS032949081', 'NCGC00247536-01', 'AC-33998', 'BS-17100', 'SMR000156212', 'CS-0032189', 'NS00100876', 'C09141', 'Q-100528', 'Q3639306', '5-METHOXY-8-(2,3-DIHYDROXY-3-METHYLBUTOXY)PSORALENE', '26091-78-1', '7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 9-((2R)-2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-', '9-((2R)-2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE', 'FT-0689305', 'A14670', 'Byakangelicin', 'Byakangelicin', '482-25-7']	334.105253	1.1766299999999998	positive	mcebio	pluskal_mce_1D3_D23_id
DAIKHDNSXMZDCU-FQTGFAPKSA-N	DAIKHDNSXMZDCU	CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1	virginiamycin m1	['virginiamycin m1', 'Streptogramin A', 'Ostreogrycin a', 'Mikamycin A', 'Pristinamycin IIA', 'Virginiamycin Factor M1', 'VERNAMYCIN A', 'Staphylomycin M1', 'Antibiotic PA 114A1', '21411-53-0', 'Antibiotic pa 114a', '8W4UOL59AZ', 'Virginiamycin M1 (~90%)', 'CHEBI:9997', 'PA-114A', 'NSC-87432', 'NSC-244426', 'RP-12536', 'NSC87434', 'NSC 244426', 'MIKAMYCIN A [MI]', 'UNII-8W4UOL59AZ', 'STREPTOGRAMIN A [MI]', 'SCHEMBL673193', 'PRISTINAMYCIN IIA [MI]', 'VIRGINIAMYCIN M1 [MI]', 'CHEMBL1236670', 'GTPL12933', 'Virginiamycin M1-d2 (>90%)', 'DAIKHDNSXMZDCU-FQTGFAPKSA-N', '(10R,11R,12E,17E,19E,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone', 'HY-N6686', 'EINECS 244-376-6', 'MFCD00869411', 'NSC 87432', 'NSC-87434', 'Vernamycin A & vernamycin B (1:1)', 'DB01669', 'CS-0019826', 'NS00011661', 'E80259', 'Virginiamycin M1 (200 ug/mL in Methanol) (~90%)', '(3R,4R,5E,10E,12E,14S)-14-hydroxy-3-isopropyl-4,12-dimethyl-8,9,14,15,24,25-hexahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone', '(3R,4R,5E,10E,12E,14S)-14-hydroxy-4,12-dimethyl-3-(1-methylethyl)-8,9,14,15,24,25-hexahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone', '(3R-(3R*,4R*,5E,10E,12E,14S*))-8,9,14,15,24,25-HEXAHYDRO-14-HYDROXY-4,12-DIMETHYL-3-(1-METHYLETHYL)-3H-21,18-NITRILO-1H,22H-PYRROLO(2,1-C)(1,8,4,19)DIOXADIAZACYCLOTETRACOSINE-1,7,16,22(4H,17H)-TETRONE', '3H-21,18-NITRILO-1H,22H-PYRROLO(2,1-C)(1,8,4,19)DIOXADIAZACYCLOTETRACOSINE-1,7,16,22(4H,17H)-TETRONE, 8,9,14,15,24,25-HEXAHYDRO-14-HYDROXY-4,12-DIMETHYL-3-(1-METHYLETHYL)-, (3R,4R,5E,10E,12E,14S)-', '8,9,14,15,24,25-Hexahydro-14-hydroxy-3-isopropyl-4,12-dimethyl-3H-21,18-nitrilo-1H,22H-pyrrolo(2,1-c)(1,8,4,19)dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone', '8,9,14,15,24,25-Hexahydro-14-hydroxy-4,12-dimethyl-3-(1-methylethyl)-3H-21,18-nitrilo-1H,22H-pyrrolo(2,1-c)(1,8,4,19)dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone', 'Virginiamycin M1 100 microg/mL in Acetonitrile', 'Pristinamycin IIA; Ostreogrycin A', 'virginiamycin m1', 'Virginiamycin M1', '21411-53-0']	525.2475	2.5499800000000006	both	mcebio	pluskal_mce_1D3_D23_id
SKVLYVHULOWXTD-UHFFFAOYSA-N	SKVLYVHULOWXTD	O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	succinylsulfathiazole	"['succinylsulfathiazole', '116-43-8', 'Colistatin', 'Cremosuxidine', 'Sulfasuxidine', 'Sulfadigesin', 'Sulfasuccidine', 'Sulfasuccithiazole', 'Succinylsulphathiazole', 'Sulfasuccinil', 'Kaoxidin', 'Kaoxidine', ""4'-(2-Thiazolylsulfamoyl)succinanilic acid"", 'Sulfasuccidin', 'Sulfenterone', 'Thiacyl', 'Rolsul', 'Butanoic acid, 4-oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]-', 'Succinyl sulfathiazole', 'p-2-Thiazolylsulfamylsuccinanilic acid', '4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid', 'NSC 14193', 'NSC 163939', 'Succinylsulfathiazole [INN]', '4-oxo-4-((4-(N-(thiazol-2-yl)sulfamoyl)phenyl)amino)butanoic acid', 'Anhydrous Succinylsulfathiazole', '2-(N(sup4)-Succinylsulfanilamido)thiazole', 'CHEBI:9309', 'RSS8647O4S', 'DTXSID7045281', ""Succinanilic acid, 4'-(2-thiazolylsulfamoyl)-"", 'NSC14193', 'MFCD00022437', 'NSC-14193', 'NSC163939', 'NSC-163939', '4-oxo-4-[4-(thiazol-2-ylsulfamoyl)anilino]butanoic acid', 'NCGC00016367-01', 'CAS-116-43-8', 'Succinilsulfatiazol', 'Succinylsulfathiazole (INN)', 'Succinilsolfatiazolo', 'Succinylsulfathiazol', ""4'-(1,3-Thiazol-2-ylsulphamoyl)succinanilic acid"", 'Succinylsulfathiazolum', 'DTXCID5025281', 'Butanoic acid, 4-oxo-4-((4-((2-thiazolylamino)sulfonyl)phenyl)amino)-', 'N4-Succinyl-N-(2-thiazolyl)sulfanilamide', 'SR-01000000176', '4-(Succinylamino)-N-(2-thiazolyl)benzenesulfonamide', 'Succinilsolfatiazolo [DCIT]', 'UNII-RSS8647O4S', 'Succinilsulfatiazol [INN-Spanish]', 'Succinylsulfathiazol [INN-French]', '4-(Succinylamino)-N-(2-thiazolyl)benzenesulfonamide hydrate', 'Succinylsulfathiazolum [INN-Latin]', 'EINECS 204-141-0', '2-(N4-Succinylsulfanilamido)thiazole', 'Prestwick_1016', 'Succinylsulfathiazole [USP:INN:BAN]', 'GUANICAR', 'N-succinylsulfathiazole', 'BRN 0349989', 'Spectrum_001389', 'AI3-26816', 'Maybridge1_006038', 'Prestwick0_000702', 'Prestwick1_000702', 'Prestwick2_000702', 'Prestwick3_000702', 'Spectrum2_001946', 'Spectrum3_001488', 'Spectrum4_000045', 'Tharap cat: antimicrobial', 'Oprea1_335927', 'REGID_for_CID_5315', 'BSPBio_000883', 'BSPBio_003075', 'KBioGR_000509', 'KBioSS_001869', '4-27-00-04637 (Beilstein Handbook Reference)', 'MLS000069715', 'DivK1c_001028', 'SCHEMBL151873', 'SPECTRUM1502025', 'SPBio_002011', 'SPBio_002804', 'Succinylsulfathiazole, >=98%', 'BPBio1_000973', 'CHEMBL1484857', 'HMS503M17', 'HMS558K10', 'KBio1_001028', 'KBio2_001869', 'KBio2_004437', 'KBio2_007005', 'KBio3_002575', 'Succinylsulfathiazole plymorph II', 'CCG-439', 'SUCCINYLSULFATHIAZOLE [MI]', 'NINDS_001028', 'HMS1570M05', 'HMS1921F06', 'HMS2092N21', 'HMS2097M05', 'HMS2230P18', 'HMS3373O12', 'HMS3714M05', 'Pharmakon1600-01502025', 'HY-B0921', 'Tox21_110400', '4-oxo-4-((4-((2-thiazolylamino)sulfonyl)phenyl)amino)butanoic acid', 'NSC758161', 's4585', 'SUCCINYLSULFATHIAZOLE [MART.]', 'Succinylsulfathiazole, ~95% (TLC)', 'SUCCINYLSULFATHIAZOLE [WHO-DD]', 'AKOS002161889', 'Tox21_110400_1', 'DB13580', 'NSC-758161', 'p-2-Thiazolylsulfamoylsuccinanilic acid', 'IDI1_001028', 'NCGC00016367-02', 'NCGC00016367-03', 'NCGC00016367-04', 'NCGC00016367-05', 'NCGC00016367-06', 'NCGC00016367-08', 'NCGC00022723-03', 'NCGC00022723-04', 'AS-15960', 'SMR000058172', 'SBI-0051704.P002', 'SUCCINYLSULFATHIAZOLE [EP IMPURITY]', 'AB00052259', 'EU-0083314', 'FT-0631665', 'NS00004809', 'S0581', 'S0991', 'C71535', 'D07060', 'AB00052259_13', 'A927102', 'N4-Succinyl-N-(2-thiazolyl)sulfanilamide hydrate', 'J-003439', 'Q3976577', 'SR-01000000176-2', 'SR-01000000176-3', 'SR-01000000176-4', 'BRD-K01950558-001-05-5', 'BRD-K01950558-001-09-7', 'F0856-0033', '4-oxo-4-(4-(N-thiazol-2-ylsulfamoyl)phenylamino)butanoic acid', '4-Oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amio]-butanoic acid', '4-Oxo-4-(4-[(1,3-thiazol-2-ylamino)sulfonyl]anilino)butanoic acid #', '4-Oxo-4-[[4-(thiazol-2-ylsulfamoyl)phenyl]amino]butanoic acid monohydrate', 'ALBB-036209', 'STK079059', 'DB-041316', ""4\\'-(2-Thiazolylsulfamoyl)succinanilic acid"", '4-oxo-4-{[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]amino}butanoic acid', 'succinylsulfathiazole', 'Succinylsulfathiazole', '116-43-8']"	355.029663	0.87797	both	mcebio	pluskal_mce_1D3_D24_id
DZAUWHJDUNRCTF-UHFFFAOYSA-N	DZAUWHJDUNRCTF	O=C(O)CCc1cc(O)c(O)cc1	O=C(O)CCc1cc(O)c(O)cc1	Dihydrocaffeic acid	['Dihydrocaffeic acid', '1078-61-1', '3-(3,4-Dihydroxyphenyl)propionic acid', '3-(3,4-Dihydroxyphenyl)propanoic acid', '3,4-Dihydroxyhydrocinnamic acid', 'Hydrocaffeic acid', '3,4-Dihydroxyphenylpropionic acid', 'Benzenepropanoic acid, 3,4-dihydroxy-', '3,4-Dihydroxybenzenepropanoic acid', '3,4-Dihydroxybenzenepropionic acid', 'HYKOP', '3,4-Dihydroxy-benzenepropanoic acid', 'Hydrocinnamic acid, 3,4-dihydroxy-', '3,4-Dihydroxydihydrocinnamic acid', '3,4-dihydroxyhydrocinnamate', 'MSW0228VUB', '3-(3,4-dihydroxyphenyl)propanoate', 'CHEBI:48400', 'Hydrocaffeate', 'MFCD00002776', 'NSC624007', 'NSC 624007', 'NSC-407275', 'NSC-624007', '71693-95-3', '3,4-Dihydroxy-beta-phenylpropionic acid', '3-(3,4-dihydroxyphenyl) propionic acid', '3,4-Dihydroxyphenylpropanoate', 'Dihydrocafeate', 'Dihydrocaffeate', 'EINECS 214-083-8', 'NSC 407275', 'BRN 2213449', '3-(3,4-DIHYDROXYPHENYL)PROPIONICACID', 'bmse000680', 'UNII-MSW0228VUB', '3,4-Dihydroxydihydrocinnamate', '3,4-Dihydroxyphenylpropionate', '3-10-00-01517 (Beilstein Handbook Reference)', 'SCHEMBL245530', '3,4-Dihydroxybenzenepropionate', 'CHEMBL136927', 'cid_348154', 'Hydrocinnamic acid,4-dihydroxy-', 'BDBM41957', '3,4-Dihydroxy-b-phenylpropionate', '3,4-dihydroxyhydro cinnamic acid', '3,4-HPA', 'AMY3775', 'DTXSID40221919', '3-(3,4-Dihydroxyphenyl)propionate', 'HY-N2406', '3,4-Dihydroxy-beta-phenylpropionate', 'BBL027403', 'NSC407275', 's6338', 'STL377912', '3,4-Dihydroxy-b-phenylpropionic acid', 'AKOS015856196', '3,4-Dihydroxyhydrocinnamic acid, 98%', '3 pound not4-Dihydroxyhydrocinnamic acid', 'AC-34200', 'AS-63093', 'SY101000', '3-(3,4-Dihydroxyphenyl)propanoic acid #', '3-[3,4-bis(oxidanyl)phenyl]propanoic acid', 'DB-040792', 'CS-0022607', 'D5901', 'NS00014665', '3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamate', 'A50643', 'EN300-111272', '3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamic acid', '3,4-DIHYDROXY-.BETA.-PHENYLPROPIONIC ACID', 'A801769', 'J-510568', 'BF0C7A6D-A5FC-4B39-819E-5ECC037C0C39', 'Q10395580', 'Z1255449981', 'InChI=1/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13', 'FT-0613602', 'Dihydrocaffeic acid', 'Dihydrocaffeic acid', '1078-61-1']	182.057909	0.13547	negative	mcebio	pluskal_mce_1D3_D24_id
JPMRHWLJLNKRTJ-SZPZYZBQSA-N	JPMRHWLJLNKRTJ	O=C(O)c1cc2c(C(=O)c3c(cccc3O)C2C2c3c(C(=O)c4c2cc(C(=O)O)cc4O)c(O)ccc3)c(O)c1	O=C(O)c1cc2c(C(=O)c3c(cccc3O)[C@H]2[C@H]2c3c(C(=O)c4c2cc(C(=O)O)cc4O)c(O)ccc3)c(O)c1	Sennidin B	"['Sennidin B', 'Sennidine B', '517-44-2', 'VI631S52AW', '(9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid', ""(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo-, (R*,S*)-"", 'UNII-VI631S52AW', 'NSC-658576', ""(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, (9R,9'S)-REL-"", ""[9,9'-Bianthracene]-2,2'-dicarboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo-, (9R,9'S)-rel-"", 'EINECS 208-239-4', 'NSC 658576', 'SCHEMBL17166295', 'CHEBI:172735', 'DTXSID601318414', 'HY-N6935', 'MFCD00198029', 'AKOS037514839', 'AC-34225', 'MS-29930', 'CS-0027782', 'Q27291841', ""(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, MESO-"", ""(9R,9'S)-4,4',5,5'-tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid"", '(9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid', ""(R*,S*)-9,9',10,10'-Tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid"", 'Sennidin B', 'Sennidin B', '517-44-2']"	538.089997	1.5614599999999996	missing	mcebio	pluskal_mce_1D3_D24_id
OEKUSRBIIZNLHZ-DJDNIQJZSA-N	OEKUSRBIIZNLHZ	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	3-Oxocholic acid	['3-Oxocholic acid', '2304-89-4', '3-Oxo-7a,12a-dihydroxy-5b-cholanic acid', '3-?Oxocholic acid', '7,12-Dihydroxy-3-oxocholanic acid', '3-Ketocholic acid', '7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid', 'NFU5ZM6X6V', '4-(7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-te tradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid', '3-dehydrocholic acid', '(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid', '3-Oxocholate', '7alpha,12alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid', '3-Oxo-7alpha,12alpha-hydroxy-5beta-cholanoic Acid', 'UNII-NFU5ZM6X6V', '7,12-Dihydroxy-3-oxocholanate', 'SCHEMBL11226896', 'CHEBI:88108', 'Cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5.beta.,7.alpha.,12.alpha.)-', 'DTXSID801316583', 'HY-N7387', 'LMST04010443', 'AKOS016011774', '3-Oxo-7a,12a-dihydroxy-5b-cholanicacid', 'MS-26979', 'PD126702', '7alpha,12alpha-Dihydroxy-3-oxo-cholanoate', '7a,12a-dihydroxy-3-oxo-5b-cholan-24-oate', 'CS-0115898', 'G12563', '7a,12a-dihydroxy-3-oxo-5b-cholan-24-oic acid', 'A878347', 'Q27160056', '3-oxo-7alpha,12alpha-dihydroxy-5alpha-cholan-24-oic Acid', '(5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxo-Cholan-24-oate', '(5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxo-Cholan-24-oic acid', '(5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxocholan-24-oic acid', '3-KETO-7.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANIC ACID', '7.ALPHA.,12.ALPHA.-DIHYDROXY-3-OXO-5.BETA.-CHOLANOIC ACID', '7.ALPHA.,12.ALPHA.-DIHYDROXY-3-OXO-5.BETA.-CHOLAN-24-OIC ACID', 'Cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5beta,7alpha,12alpha)-', '3-\u200bOxocholic acid', '3-Oxocholic acid', '3-\u200bOxocholic acid', '2304-89-4']	406.271924	3.656900000000003	both	mcebio	pluskal_mce_1D3_D24_id
MQXWPWOCXGARRK-UHFFFAOYSA-N	MQXWPWOCXGARRK	NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1	NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1	Reldesemtiv	['Reldesemtiv', '1345410-31-2', 'CK-2127107', 'Reldesemtiv [USAN]', '4S0HBYW6QE', 'Reldesemtiv (USAN)', '1-[2-[[3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide', '1-[2-({[trans-3-Fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methyl}amino)pyrimidin-5-yl]-1H-pyrrole-3- carboxamide', '1H-Pyrrole-3-carboxamide, 1-(2-(((trans-3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl)methyl)amino)-5-pyrimidinyl)-', 'UNII-4S0HBYW6QE', 'RELDESEMTIV [INN]', 'SCHEMBL2566240', 'CHEMBL4297600', 'SCHEMBL12288022', 'SCHEMBL17584804', 'GTPL11801', 'EX-A7873', 'CK-107', 'AKOS040742535', 'DB15256', 'MS-26323', 'CK2127107', 'HY-109121', 'CS-0078343', 'D11363', 'G17462', '1-(2-(((TRANS-3-FLUORO-1-(3-FLUORO-2-PYRIDINYL)CYCLOBUTYL)METHYL)AMINO)-5-PYRIMIDINYL)- 1H-PYRROLE-3-CARBOXAMIDE', '1-(2-(((Trans-3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl)methyl)amino)pyrimidin-5-yl)-1H-pyrrole-3-carboxamide', '1-[2-[[[Trans-3-Fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]amino]-5-pyrimidinyl]-1H-pyrrole-3-carboxamide', 'J3.610.548H', '1-[2-[[[3alpha-Fluoro-1beta-(3-fluoro-2-pyridyl)cyclobutane-1-yl]methyl]amino]pyrimidine-5-yl]-1H-pyrrole-3-carboxamide', 'Reldesemtiv', 'Reldesemtiv', '1345410-31-2']	384.151016	1.70206	positive	mcebio	pluskal_mce_1D3_D24_id
UHSKFQJFRQCDBE-UHFFFAOYSA-N	UHSKFQJFRQCDBE	CCCN(CCC)CCc1c2CC(=O)Nc2ccc1	CCCN(CCC)CCc1c2CC(=O)Nc2ccc1	ropinirole	['ropinirole', '91374-21-9', 'ropinirol', 'Ropinirolum', 'Ropinirolum [INN-Latin]', 'Ropinirol [INN-Spanish]', '4-(2-(dipropylamino)ethyl)indolin-2-one', 'Ropitor', 'SKF 101468', 'SK&F 101468', 'Narapin', '4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one', '4-[2-(dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one', 'NSC-758917', 'CHEBI:8888', 'DTXSID8045195', 'UNII-030PYR8953', 'CHEMBL589', '030PYR8953', 'DTXCID6025195', 'HSDB 8252', 'NSC 758917', 'SK&F-101468', 'NCGC00015893-02', 'Ropinirol (INN-Spanish)', 'Ropinirolum (INN-Latin)', '4-(2-(Dipropylamino)ethyl)-1,3-dihydro-2H-indol-2-one', '4-[2-(dipropylamino)ethyl]-2,3-dihydro-1h-indol-2-one', 'Ropitor (TN)', 'CAS-91374-21-9', 'Ropinirole [USAN:INN:BAN]', 'Ropinirolum (Latin)', 'ROPINIROLE [MI]', 'ROPINIROLE [INN]', 'Ropinirole (USAN/INN)', 'Lopac-R-4152', 'ROPINIROLE [USAN]', 'ROPINIROLE [VANDF]', 'ROPINIROLE [WHO-DD]', '4-(2-(di-n-propylamino)ethyl)-2(3H)-indolone', 'Lopac0_001101', 'SCHEMBL35212', 'BIDD:GT0826', 'SPECTRUM1505178', 'GTPL7295', 'N04BC04', '2H-Indol-2-one, 4-(2-(dipropylamino)ethyl)-1,3-dihydro-', 'HMS2093K04', 'Pharmakon1600-01505178', 'BCP09383', 'HY-B0623', 'Tox21_110256', 'BDBM50020680', 'NSC758917', 'AKOS015843123', 'Tox21_110256_1', 'CCG-205177', 'DB00268', 'SB65618', 'SDCCGSBI-0051070.P002', 'SKF-101468', '4-[2-(Dipropylamino)ethyl]2-indolinone', 'NCGC00015893-01', 'NCGC00015893-03', 'NCGC00015893-04', 'NCGC00015893-06', 'NCGC00094373-12', 'NCGC00096064-01', 'NCGC00096064-02', '4-[2-(dipropylamino)ethyl]-3H-indol-2-ol', 'CS-0009561', 'NS00008049', 'C07564', 'D08489', 'EN300-708794', 'AB01563044_01', 'AB01563044_02', '4-(2-dipropylaminoethyl)-1,3-dihydroindol-2-one', 'L000520', 'Q420590', 'SR-01000076215-3', 'BRD-K15933101-003-01-2', '4-[2-(dipropylamino)ethyl]-1.3-dihydro-2H-indol-2-one', 'STL454344', 'FT-0652500', '91374-20-8', 'Ropinirole (hydrochloride)', 'Ropinirole hydrochloride', 'Ropinirole HCl', 'ReQuip', '4-(2-(Dipropylamino)ethyl)indolin-2-one hydrochloride', 'SKF 101468 hydrochloride', 'ReQuip XL', 'SK&F 101468-A', 'C16H25ClN2O', '4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one;hydrochloride', 'D7ZD41RZI9', 'Ropinirole (as hydrochloride)', '4-[2-(dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one hydrochloride', 'SK&F-101468A', 'SK&F-101468-A', '4-(2-(Dipropylamino)ethyl)-2-indolinone monohydrochloride', 'Ropinirolhydrochloride', 'Ropinirolehydrochloride', 'Ropinirole hydrochloride [USAN]', 'SR-01000076215', 'UNII-D7ZD41RZI9', '4-[2-(Dipropylamino)ethyl]-2-indolinone monohydrochloride', 'C16H24N2O.HCl', 'Adartrel', 'Repreve', 'Requi', 'ReQuip CR', 'ReQuip LP', 'ReQuip PR', 'ReQuip XR', 'SKF-101468A', 'MFCD01754173', 'Requip (TN)', 'Ropinirole hydrochloride [USAN:USP]', '1,3-Dihydro-4-(2-(dipropylamino)ethyl)-2H-indol-2-one monohydrochloride', 'JZP-7', 'SCHEMBL40760', 'MLS003899234', 'CHEBI:8889', 'CHEMBL1200411', 'HY-B0623A', 'DTXSID50238533', 'NVD-434', '4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one hydrochloride', 'ACT02690', 'BCP02130', 'EX-A4943', 'Ropinirole for peak identification 1', 'Ropinirole for peak identification 2', 'Ropinirole for peak identification 3', 'Ropinirole hydrochloride (JAN/USP)', 'Tox21_501101', 'AC-735', 'AC-736', 'HB1923', 'NP-201', 'ROPINIROLE HYDROCHLORIDE [MI]', 's3189', 'ROPINIROLE HYDROCHLORIDE [JAN]', 'AKOS015844988', 'BS-1020', 'CCG-213346', 'HP-3000', 'LP01101', '2(H)-Indol-2-one, 4-(2-(dipropylamino)ethyl)-1,3-dihydro-, monohydrochloride', 'ROPINIROLE HYDROCHLORIDE [MART.]', 'ROPINIROLE HYDROCHLORIDE [VANDF]', 'NCGC00094373-01', 'NCGC00261786-01', 'ROPINIROLE HYDROCHLORIDE [USP-RS]', 'ROPINIROLE HYDROCHLORIDE [WHO-DD]', 'SMR001456484', 'EU-0101101', 'FT-0642200', 'SW199044-2', 'ROPINIROLE HYDROCHLORIDE [ORANGE BOOK]', 'D00784', 'EN300-119502', 'R 4152', 'ROPINIROLE HYDROCHLORIDE [EP MONOGRAPH]', 'ROPINIROLE HYDROCHLORIDE [USP MONOGRAPH]', 'A843815', 'Ropinirole hydrochloride, powder, >=98% (HPLC)', 'SR-01000076215-2', 'SR-01000076215-5', '4-(2-Dipropylamino-ethyl)-1,3-dihydro-indol-2-one', 'Q27276228', '4-(2-di-n-propylaminoethyl)-2(3H)indolone hydrochloride', 'Z1521553578', '4-(2-di-n-propylaminoethyl)-2(3H)-indolone hydrochloride', '4-[2-(Dipropylamino)ethyl]-1,3-dihy dro-2H-indol-2-one hydrochloride', '4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-one hydrochloride', 'Ropinirole hydrochloride, EuropePharmacopoeia (EP) Reference Standard', '2H-INDOL-2-ONE, 4-(2-(DIPROPYLAMINO)ETHYL)-1,3-DIHYDRO-, MONOHYDROCHLORIDE', '4-(2-(DIPROPYLAMINO)ETHYL)-1,3-DIHYDRO-2H-INDOL-2-ONE MONOHYDROCHLORIDE', 'Ropinirole for peak identification 1, EuropePharmacopoeia (EP) Reference Standard', 'Ropinirole for peak identification 2, EuropePharmacopoeia (EP) Reference Standard', 'Ropinirole Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ropinirole hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'SKF 101468; 4-[2-(dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one hydrochloride', 'ropinirole', 'Ropinirole (hydrochloride)', '91374-20-8']	260.188863	2.355670000000001	positive	mcebio	pluskal_mce_1D3_D24_id
XKLMZUWKNUAPSZ-UHFFFAOYSA-N	XKLMZUWKNUAPSZ	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	RANOLAZINE	"['RANOLAZINE', '95635-55-5', 'Ranexa', 'N-(2,6-dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide', 'CVT-303', 'RAN D', 'Ran4', '142387-99-3', 'N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide', 'RS-43285-003', '(+-)-Ranolazine', 'ASPRUZYO', 'UNII-A6IEZ5M406', 'renolazine', 'NSC-759100', 'A6IEZ5M406', 'N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide', 'DTXSID3045196', 'CHEBI:87690', 'HSDB 7924', 'CVT 303', 'DTXCID1025196', 'NSC 759100', 'NCGC00015897-02', 'RS 43285-003', 'RANOLAZINE (MART.)', 'RANOLAZINE [MART.]', '1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-', 'RANOLAZINE (USP-RS)', 'RANOLAZINE [USP-RS]', '(-)-Ranolazine', 'N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide', 'Latixa', '(+-)-N-(2,6-Dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide', '(+/-)-1-(3-(2-Methoxyphenoxy)-2-hydroxypropyl)-4-(n-(2,6-dimethylphenyl)carbamoylmethyl)piperazine', '(+/-)-N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-1-PIPERAZINEACETAMIDE', 'N-(2,6-DIMETHYLPHENYL)-2-(4-((2RS)-2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)PIPERAZIN-1-YL)ACETAMIDE', 'CAS-95635-55-5', 'Ranexa (TN)', 'Ranolazine [USAN]', 'SR-01000076216', 'Ranolazine (USAN/INN)', 'ranolazinum', 'Ranolazina', 'rac-ranolazine', 'Ranolazine [USAN:INN:BAN]', 'racemic ranolazine', '(RS)-ranolazine', 'KEG-1295', 'Ranolazine- Bio-X', 'Ranolazine (Ranexa)', '(+/-)-Ranolazine', 'Ranolazine (Ranexa)?', 'ASPRUZYO SPRINKLE', 'RANOLAZINE [MI]', 'RANOLAZINE [INN]', 'RANOLAZINE [VANDF]', 'CHEMBL1404', 'RANOLAZINE [WHO-DD]', 'Lopac0_001062', 'BSPBio_002276', 'MLS002154149', 'RANOLAZINE [EMA EPAR]', 'SCHEMBL124665', 'SPECTRUM1505366', 'GTPL7291', 'N-(2,6-Dimethylphenyl)-4-', 'RANOLAZINE [ORANGE BOOK]', 'CHEBI:87681', 'C01EB18', 'HMS1922F16', 'HMS2090L09', 'HMS2093D21', 'HMS2098K06', 'HMS2230C19', 'HMS3369I08', 'HMS3655M12', 'HMS3715K06', 'HMS3884I10', 'Pharmakon1600-01505366', 'AMY14177', 'BCP04190', 'HY-B0280', 'Tox21_110258', 'BDBM50173335', 'MFCD00864690', 'NSC759100', 'NSC782305', 's1799', 'AKOS015889500', 'Tox21_110258_1', 'AC-1673', 'BCP9000558', 'CCG-205139', 'DB00243', 'KS-1244', 'NSC-782305', 'PB21724', 'RS43285', 'SB13209', 'SDCCGSBI-0051032.P003', 'NCGC00015897-03', 'NCGC00015897-04', 'NCGC00015897-05', 'NCGC00015897-06', 'NCGC00015897-08', 'NCGC00015897-22', 'NCGC00095177-01', 'NCGC00095177-02', 'NCGC00095177-03', 'BD164322', 'SMR000857382', 'BCP0726000090', 'SBI-0051032.P002', 'NS00002495', 'SW197620-4', 'D05700', 'EN300-122384', 'AB00698532-11', 'AB00698532-13', 'AB00698532-14', 'AB00698532-15', 'AB00698532_16', 'AB00698532_17', 'AB00698532_18', 'Q907104', 'SR-01000076216-5', 'SR-01000076216-8', 'BRD-A97674275-001-01-9', 'BRD-A97674275-001-04-3', 'Z68563450', ""(+/-)-4-(2-Hydroxy-3-(o-methoxyphenoxy)propyl)-1-piperazineaceto-2',6'-xylidide"", '1-[3-(2-methoxyphenoxy)-2-hydroxypropyl]-4-[(2,6-dimethylphenyl)aminocarbonylmethyl]piperazine', '1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-, (+-)-', '1-PIPERAZINEACETAMIDE, N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-, (+/-)', '1-PIPERAZINEACETAMIDE, N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-, (+/-)-', '1080496-58-7', '110445-25-5', 'N-(2,6-Dimethyl-phenyl)-2-{4-[2-hydroxy-3-(2-methoxy-phenoxy)-propyl]-piperazin-1-yl}-acetamide', 'N-(2,6-Dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxy-phenoxy)propyl)piperazin-1-yl)acetamide', 'N-(2,6-Dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)-propyl]piperazin-1-yl}-acetamide', 'N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}ethanimidic acid', 'rac-N-(2,6-dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide', '1092804-88-0', 'N-(2,6-DIMETHYLPHENYL)-4-[2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL]-1-PIPERAZINEACETAMIDE', 'ACT06286', 'FT-0601594', 'FT-0674327', 'CVT 303; RS 43285-003', 'RANOLAZINE', 'Ranolazine', '95635-55-5']"	427.247107	0.8931900000000019	positive	mcebio	pluskal_mce_1D3_D24_id
HOKIDJSKDBPKTQ-GLXFQSAKSA-N	HOKIDJSKDBPKTQ	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCC(N)C(=O)O)C2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1	cephalosporin C	['cephalosporin C', '61-24-5', '7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid', 'CHEBI:15776', '3XIY7HJT5L', 'NSC-757790', '(6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((5-amino-5-carboxy-1-oxopentyl)amino)-8-oxo-, (6R-(6alpha,7beta(R*)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(5-amino-5-carboxyvaleramido)-3-(hydroxymethyl)-8-oxo-, acetate (ester)', 'EINECS 200-501-6', 'UNII-3XIY7HJT5L', 'BRN 0065348', 'cephalosporins', 'cephalosporinC', 'Cephalosporin C [INN:BAN]', 'Cephalosporin C disodium salt', 'EINECS 254-669-0', 'CEPHALOSPORIN-C', '59143-60-1', 'Epitope ID:116208', 'SCHEMBL76583', 'CEPHALOSPORIN C [MI]', '4-27-00-05902 (Beilstein Handbook Reference)', 'CHEMBL482858', 'CEPHALOSPORIN C [WHO-DD]', 'DTXSID90960427', 'EINECS 234-341-3', 'DB03313', 'NSC 757790', 'SDCCGSBI-0050269.P002', 'CEFAZEDONE SODIUM SALT IMPURITY 2', '39879-21-5', '5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-8-oxo-, (6R,7R)-', 'Disodium (6R-(6alpha,7beta(R*)))-3-(acetoxymethyl)-7-((5-amino-5-carboxylato-1-oxopentyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'NS00011597', 'C00916', 'Q5063335', '(6R,7R)-3-(Acetoxymethyl)-7-((R)-5-amino-5-carboxypentanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((5-amino-5-carboxy-1-oxopentyl)amino)-8-oxo-,  disodium salt, (6R-(6alpha,7beta(R*)))-', 'Cephalosporin C zinc salt', 'CCG-204376', 'NCGC00162117-01', 'NCGC00162117-02', 'NCGC00162117-03', 'cephalosporin C', 'Cephalosporin C zinc salt', '59143-60-1']	415.104936	-1.129699999999996	missing	mcebio	pluskal_mce_1D3_D24_id
KBKUJJFDSHBPPA-ZNCGZLKOSA-N	KBKUJJFDSHBPPA	CC(=O)OC1C(c2coc(=O)cc2)C2(C)CCC3C(CCC4(O)CC(O)CCC34C)C23OC13	CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1	Cinobufotalin	"['Cinobufotalin', '1108-68-5', 'CINOBUFOTLIN', 'NSC-90326', 'Cinobufagin metabolite m-2', 'L0QBZ37386', '5-beta-Bufa-20,22-dienolide, 14,15-beta-epoxy-3-beta,5,16-beta-trihydroxy-, 16-acetate', ""(1R,2R,2aR,3aS,3bR,5aS,7S,9aR,9bS,11aR)-5a,7-dihydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-2-yl acetate"", 'NSC 90326', 'Cinobufotalin?', 'UNII-L0QBZ37386', 'CINOBUFOTALIN [MI]', 'Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3beta,5beta,15beta,16beta)-', 'SCHEMBL643121', 'CINOBUFOTALIN [WHO-DD]', 'CHEMBL517341', 'DTXSID101026581', 'AMY40640', 'Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-', 'HY-N0880', 'NSC90326', 'MFCD28396383', 'AKOS030526073', 'CS-3698', 'AS-77576', 'Q63409230', '5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.,5,16.beta.-trihydroxy-, 16-acetate', '(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-DIHYDROXY-7,11-DIMETHYL-6-(6-OXOPYRAN-3-YL)-3-OXAPENTACYCLO[8.8.0.0(2),?.0(2),?.0(1)(1),(1)?]OCTADECAN-5-YL ACETATE', '(3.BETA.,5.BETA.,15.BETA.,16.BETA.)-16-(ACETYLOXY)-14,15-EPOXY-3,5-DIHYDROXYBUFA-20,22-DIENOLIDE', '[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate', '14,15.BETA.-EPOXY-3.BETA.,5,16.BETA.-TRIHYDROXY-5.BETA.-BUFA-20,22-DIENOLIDE 16-ACETATE', 'Bufa-20, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-', 'Cinobufotalin', 'Cinobufotalin', '1108-68-5']"	458.230453	3.7599800000000014	both	mcebio	pluskal_mce_1D3_D24_id
PDAYUJSOJIMKIS-SNAWJCMRSA-N	PDAYUJSOJIMKIS	CC(=O)Oc1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1	CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1	triacetylresveratrol	"['triacetylresveratrol', '42206-94-0', 'Acetyl-trans-resveratrol', 'Triacetyl resveratrol', 'trans-Resveratrol triacetate', '(E)-5-(4-ACETOXYSTYRYL)-1,3-PHENYLENE DIACETATE', '54443-64-0', '63366-83-6', ""3,4',5-Triacetoxy-trans-stilbene"", '4-[(E)-2-(3,5-Diacetoxyphenyl)vinyl]phenyl acetate', '[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] acetate', '5-(4-Acetoxystyryl)-1,3-phenylene diacetate', ""3,5,4'-Tri-O-acetylresveratrol"", 'MFCD01546481', '5-[(1E)-2-[4-(acetyloxy)phenyl]ethenyl]-1,3-Benzenediol-1,3-diacetate', '1,3-Benzenediol, 5-[2-[4-(acetyloxy)phenyl]ethenyl]-, diacetate', '4-((e)-2-(3,5-diacetoxyphenyl)vinyl)phenyl acetate', 'Acetic acid 3-acetoxy-5-[2-(4-acetoxy-phenyl)-vinyl]-phenyl ester', 'Triacetyl-resveratrol', 'Spectrum5_000404', 'BSPBio_003463', 'SCHEMBL717979', 'SCHEMBL717980', 'SPECTRUM1504041', 'CHEMBL597744', 'DTXSID50873903', ""(E)-3,4',5-triacetoxystilbene"", 'CHEBI:113531', 'PDAYUJSOJIMKIS-SNAWJCMRSA-N', 'Acetic acid,4-[2-(3,5-diacetoxyphenyl)-vinyl]phenyl ester', 'HY-N1410', 'BDBM50140157', 'CCG-38752', 'NSC793317', 'AKOS015915099', 'NSC-793317', 'SDCCGMLS-0066784.P001', 'ACETIC ACID 3-ACETOXY-5-[2-(4-ACETOXY-PHENYL)-VINYL]-PHENYL ESTER 95+%', 'Triacetyl resveratrol, >=98% (HPLC)', 'NCGC00095675-01', 'NCGC00095675-02', 'AC-34935', 'AS-45742', 'BL000679', '5-(4-Acetoxystyryl)-1,3-phenylenediacetate', 'CS-0016835', 'S3934', 'T3232', 'A825810', 'SR-05000002612', 'J-501982', 'SR-05000002612-1', 'BRD-K80946661-001-02-8', 'BRD-K80946661-001-03-6', '[4-[(E)-2-(3,5-diacetoxyphenyl)vinyl]phenyl] acetate', '[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] ethanoate', '5-[2-(4-Acetyloxyphenyl)ethenyl]benzene-1,3-diyl diacetate', 'Phenol,4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-,1-acetate', 'acetic acid [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] ester', 'Acetylresveratrol', ""trans-3,5,4'-Triacetylstilbene"", 'J3.571.110D', ""Triacetic acid stilbene-3',4,5'-triyl ester"", 'PHENOL,4-[(1E)-2-(3,5-DIMETHOXYPHENYL)ETHENYL]-, 1-ACETATE', 'triacetylresveratrol', 'Triacetylresveratrol', '42206-94-0']"	354.110338	2.1362500000000004	positive	mcebio	pluskal_mce_1D3_D24_id
UWKQSNNFCGGAFS-XIFFEERXSA-N	UWKQSNNFCGGAFS	CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	irinotecan	"['irinotecan', '97682-44-5', '(+)-Irinotecan', 'Camptosar', 'Irinotecanum', 'Biotecan', 'Irinophore C', 'Irinotecan lactone', 'Irinotecan mylan', 'Irinotecanum [INN-Latin]', 'Campto', 'CPT-11', 'Irinotecan Free base', ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", 'HSDB 7607', 'Irinotecan (INN)', 'NSC-728073', 'CHEBI:80630', 'CHEMBL481', 'UNII-7673326042', 'DTXSID1041051', '97682-44-5 (Free base)', 'NSC728073', 'NSC 728073', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE"", 'IRINOTECAN [INN]', 'Irinotecanum (INN-Latin)', 'Irinotecan [INN:BAN]', ""(1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12-14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, (S)-"", ""1,4'-Bipiperidine-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester"", 'CPT-11 hydrochloride;Camptothecin 11 hydrochloride', 'Irrinotecan', 'Biotecan (TN)', 'MFCD00866307', ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl (1,4'-bipiperidine)-1'-carboxylate"", ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", ""1,4'-bipiperidine-1'-carboxylic acid (s)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", 'IRINOTECAN [MI]', 'IRINOTECAN [HSDB]', 'IRINOTECAN [VANDF]', 'SCHEMBL4034', 'IRINOTECAN [WHO-DD]', 'IRINOTECAN; CPT-11', 'BSPBio_002346', 'GTPL6823', 'DTXCID9021051', 'AMY4227', 'L01XX19', '1u65', 'UWKQSNNFCGGAFS-XIFFEERXSA-N', 'BCP02860', 'BDBM50128267', 's1198', 'AKOS015894969', 'AB07527', 'AC-7469', 'BCP9000793', 'CS-1138', 'DB00762', 'NCGC00178697-02', 'NCGC00178697-05', ""(1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", '(4S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-4,12-dihydro-1H-pyrano[3,4-f]quinolino[2,3-a]indolizin-9-yl 4-piperidylpiperidinecarboxylate', 'AS-14323', 'HY-16562', 'NCI60_005051', 'NS00004943', 'D08086', 'EN300-708800', 'AB00698464-07', 'AB00698464-09', 'AB00698464-10', 'AB00698464-11', 'AB00698464_12', 'AB00698464_13', 'AB00698464_14', 'A845740', 'Q412197', 'BRD-K08547377-003-02-4', '(diethyl-hydroxy-dioxo-[?]yl) 4-(1-piperidyl)piperidine-1-carboxylate', '3-tert-Butoxycarbonylamino-5-(4-fluorophenyl)thiophene-2-carboxylicacid', ""(+)-7-ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate"", '2-methoxy-5-[2-(3-sulfophenyl)-5-(4-sulfophenyl)pyrylium-4-yl]benzenesulfonic acid', ""(+)-(4S)-4,11-diethyl-4-hydroxy-9-((4-piperidino-piperidino)carbonyloxy)-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinol-3,14,(4H,12H)-dione"", ""(1,4'-bipiperidine)-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", ""(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate"", '(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3'',4'':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4''-BIPIPERIDINE-1''-CARBOXYLATE"", ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl[1,4'-bipiperidine]-1'-carboxylate"", '[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate', ""[1,4'']bipiperidinyl-1''-carboxylic acid (S)-4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", ""[1,4'']Bipiperidinyl-1''-carboxylic acid 4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", 'Irinotecan Hcl', '136572-09-3', 'Irinotecan (hydrochloride trihydrate)', 'IRINOTECAN HYDROCHLORIDE Trihydrate', 'Irinotecan Hcl Trihydrate', 'Onivyde', 'CPT 11', 'Irinotecan hydrochloride hydrate', 'CPT-11 Trihydrate', 'IRINOTECAN MONOHYDROCHLORIDE TRIHYDRATE', 'U-101,440E', '042LAQ1IIS', '136572-09-3 (HCl trihydrate)', 'NSC-759878', ""(+)-7-Ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate, monohydrochloride, trihydrate"", 'DQ-2805', ""(1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, monohydrochloride, trihydrate, (S)-"", 'U-101440E', 'Irinotecan hydrochloride anhydrous', ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride trihydrate."", 'UNII-042LAQ1IIS', 'Camptosar (TN)', ""[1,4'-Bipiperidine]-1'-carboxylic acid (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester hydrochloride trihydrate"", 'Onivyde (TN)', 'Campto (TN)', 'Irinotecan hydrochloride [USAN:USP:JAN]', 'CPT-11 HCl Trihydrate', 'Irinotecan HCI Trihydrate', 'Irinotecan hydrochloride (USP)', 'CHEMBL3989514', 'CHEBI:90881', 'DTXSID60929485', 'AMY24930', 'BCP01914', 'Irinotecan HCl Trihydrate (Campto)', 'Irinotecan HCl Trihydrate - Campto', 'MFCD01765731', 's2217', 'AKOS015967279', 'AC-9034', 'BCP9000794', 'CCG-220690', 'CS-1139', 'DS-2676', 'IRINOTECAN HYDROCHLORIDE [USAN]', 'NSC 759878', 'IRINOTECAN HYDROCHLORIDE [MART.]', 'IRINOTECAN HYDROCHLORIDE [VANDF]', 'IRINOTECAN HYDROCHLORIDE [USP-RS]', 'Irinotecan hydrochloride hydrate (JP17)', 'BI164583', 'HY-16568', 'Irinotecan hydrochloride trihydrate- Bio-X', 'SW197790-4', 'IRINOTECAN HYDROCHLORIDE [ORANGE BOOK]', 'IRINOTECAN HYDROCHLORIDE HYDRATE [JAN]', 'D01061', 'IRINOTECAN HYDROCHLORIDE [USP MONOGRAPH]', 'IRINOTECAN HYDROCHLORIDE TRIHYDRATE [MI]', 'XELIRI COMPONENT IRINOTECAN HYDROCHLORIDE', 'IRINOTECAN HYDROCHLORIDE TRIHYDRATE [WHO-DD]', 'IRINOTECAN HYDROCHLORIDE TRIHYDRATE [EMA EPAR]', 'Q27162852', 'IRINOTECAN HYDROCHLORIDE TRIHYDRATE [EP MONOGRAPH]', ""(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate trihydrate hydrochloride"", ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride--water (1/3)"", ""(s)-[1,4'-bipiperidine]-1'-carboxylic acid 4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester hydrochloride trihydrate"", ""(S)-4,11-Diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-Bipiperidine]-1'-carboxylate Hydrochloride Trihydrate"", ""(S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride trihydrate"", '[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;trihydrate;hydrochloride', ""1-[1-({[(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl]oxy}carbonyl)piperidin-4-yl]piperidin-1-ium chloride--water (1/3)"", '(+)-Irinotecan (hydrochloride trihydrate); CPT-11 (hydrochloride trihydrate)', 'irinotecan', 'Irinotecan (hydrochloride trihydrate)', '136572-09-3']"	586.279135	3.5013000000000023	positive	mcebio	pluskal_mce_1D3_E1_id
GVPIXRLYKVFFMK-UHFFFAOYSA-N	GVPIXRLYKVFFMK	CN1CCC2=C(C1)c1ccccc1Cc1ccccc21	CN1CCC2=C(C1)c1ccccc1Cc1ccccc21	Setiptiline	['Setiptiline', '57262-94-9', 'Org-8282', 'Setiptiline [INN]', 'ORG 8282', 'MO 8282', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', 'Setiptiline (INN)', '4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene', '7L38105Z6E', 'Setiptilinum [Latin]', 'Setiptilina [Spanish]', 'Setiptilina', 'Setiptilinum', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine', '1H-Dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine, 2,3,4,9-tetrahydro-2-methyl-', 'EINECS 260-653-4', 'BRN 1650422', 'UNII-7L38105Z6E', '1H-Dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-', 'Tecipul [as maleate]', 'SETIPTILINE [MI]', 'SETIPTILINE [MART.]', 'SETIPTILINE [WHO-DD]', 'SCHEMBL211362', 'CHEMBL2104895', 'DTXSID50205886', 'CHEBI:135076', 'GVPIXRLYKVFFMK-UHFFFAOYSA-N', 'AKOS030526164', 'CS-1181', 'DB09304', 'NCGC00378937-01', 'NCGC00378937-02', 'HY-32329', 'MS-23683', 'FT-0674569', 'NS00053323', 'D08511', 'F84903', 'A923887', 'L003337', 'Q6590424', '1,2,3,4-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', '2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', '4-methyl-4-azatetracyclo[13.4.0.0^{2,7.0^{8,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene', 'Org 8282;Org8282;Org-8282', '85650-57-3', 'Setiptiline (maleate)', 'setiptiline maleate', 'Tecipul', 'MO-8282', '9VOZ30EO2Y', 'Setiptiline maleate (JAN)', 'Setiptiline maleate [JAN]', '2,3,4,9-tetrahydro-2-methyl-1H-dibenzo[3,4', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridyl maleate', '85650-57-3 (maleate); 57262-94-9 (free base)', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine maleate', '2,3,4,9-tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridyl maleate', 'UNII-9VOZ30EO2Y', 'MOD-20', 'setiptilinemaleate', 'Teciptiline maleate', 'EINECS 288-065-3', 'Tecipul (TN)', 'BISOPOOL', 'SCHEMBL623015', 'SETIPTILINE MALEATE [MI]', 'CHEBI:176786', 'HY-32329A', 'SETIPTILINE MALEATE [WHO-DD]', 'CS-0857', 'MS-26143', 'D02034', 'F84857', 'Q27273285', '(Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene', '2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine (2Z)-but-2-enedioate', 'Setiptiline', 'Setiptiline (maleate)', '85650-57-3']	261.15175	3.618260000000003	positive	mcebio	pluskal_mce_1D3_E1_id
DRHKJLXJIQTDTD-OAHLLOKOSA-N	DRHKJLXJIQTDTD	CCOc1ccccc1OCCNC(C)Cc1cc(S(N)(=O)=O)c(OC)cc1	CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1	TAMSULOSIN	['TAMSULOSIN', '106133-20-4', '(R)-5-(2-((2-(2-Ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide', 'Tamsulosine', 'Tamsulosina', 'Tamsulosinum', 'Flomax', '(-)-Tamsulosin', 'Tamsulon', 'Flowmax', 'Tamsulosine [INN-French]', 'Tamsulosinum [INN-Latin]', 'Tamsulosina [INN-Spanish]', 'Contiflo OD', 'Amsulosin', '(r)-(-)-tamsulosin', 'UNII-G3P28OML5I', 'G3P28OML5I', 'Tamsulosin (INN)', 'CHEBI:9398', 'HSDB 7744', 'HIP1402', 'HGP-0412', 'HIP-1402', 'Flomax (TN)', 'CHEMBL836', '5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide', 'DTXSID3023631', '(R)-5-(2-((2-(2-Ethoxyphenoxy)ethyl)amino)-propyl)-2-methoxybenzenesulfonamide', '5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide', 'Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-, (R)-', '(-)-YM617', 'TAMSULOSIN [INN]', 'Tamsulosine (INN-French)', 'Tamsulosinum (INN-Latin)', 'Tamsulosin [INN:BAN]', 'Tamsulosina (INN-Spanish)', 'Harnal-D', '5-((2R)-2-(2-(2-ethoxyphenoxy)ethylamino)propyl)-2-methoxy-benzenesulfonamide', '5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide', '5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide', 'Tamsulon (TN)', 'NCGC00167442-01', 'HSDB-7744', 'C20H28N2O5S', '5-((2R)-2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide', 'TAMSULOSIN [MI]', 'TAMSULOSIN [HSDB]', 'TAMSULOSIN [VANDF]', '5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide', 'TAMSULOSIN [WHO-DD]', 'SCHEMBL34378', 'GTPL488', 'MLS006011810', 'BIDD:GT0261', 'DTXCID803631', 'G04CA02', '(r)-5-(2-(2-(2-ethoxyphenoxy)ethylamino)propyl)-2-methoxybenzenesulfonamide', 'HMS2090P15', 'HMS3884M15', 'HY-B0661', 'BDBM50060964', 's1435', 'STK626950', 'AKOS005266643', 'CCG-268745', 'DB00706', '5-{(2R)-2-[(2-{[2-(ethyloxy)phenyl]oxy}ethyl)amino]propyl}-2-(methyloxy)benzenesulfonamide', 'NCGC00167442-02', 'NCGC00167442-08', 'AS-82157', 'SMR004703489', 'NS00001206', 'YM-12617-2', '(R)-5-', 'C07124', 'D08560', 'F15143', 'AB01275521-01', 'EN300-7417041', 'A801388', 'A835382', 'Q418480', 'SR-05000001519', 'Q-101875', 'SR-05000001519-1', '(-)-(R)-5-(2-((2-(O-ETHOXYPHENOXY)ETHYL)AMINO)PROPYL)-2-METHOXYBENZENESULFONAMIDE', '(r)-5-[2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy-benzenesulfonamide', '5-[(2R)-2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzene-sulfonamide', 'JGX', '(r)-tamsulosin', 'ACT02653', '(R)-(-)-YM12617 (free base); LY253351 (free base)', 'TAMSULOSIN', 'Tamsulosin', '106133-20-4']	408.171893	0.7909500000000019	positive	mcebio	pluskal_mce_1D3_E1_id
CUQWZMJHMHGHEV-UHFFFAOYSA-N	CUQWZMJHMHGHEV	CCCCCCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCCCCCCC)CCc1c[nH]c2ccccc12	CCCCCCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCCCCCCC)CCc1c[nH]c2ccccc12	NT1-O12B	['NT1-O12B', '2739805-63-9', 'SCHEMBL25596731', 'MS-31207', 'HY-137499', 'CS-0139512', 'G17603', 'NT1-O12B', 'NT1-O12B', None]	712.343592	9.87967	missing	mcebio	pluskal_mce_1D3_E1_id
ZFCQLDAGNBFMJQ-QUCCMNQESA-N	ZFCQLDAGNBFMJQ	CCC12C=C(C(=O)O)n3c4c(CCN(CCC1)C42)c1ccccc13	CC[C@@]12C=C(C(=O)O)n3c4c(CCN(CCC1)[C@H]42)c1ccccc13	Apovincaminic acid	['Apovincaminic acid', '27773-65-5', 'cis-apovincaminic acid', 'ZD6ZF4C86Q', '(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylic acid', '(3alpha,16alpha)-Eburnamenine-14-carboxylic acid', '1H-Indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylic acid, 13a-ethyl-2,3,5,6,13a,13b-hexahydro-, (13aS,13bS)-', '(+)-Apovincaminic Acid', 'Apovincamin-22-oic Acid', '(+)-cis-Apovincaminic Acid', 'UNII-ZD6ZF4C86Q', 'CHEMBL252560', 'SCHEMBL1171662', 'Eburnamenine-14-carboxylic acid', 'DTXSID80950458', 'ZFCQLDAGNBFMJQ-QUCCMNQESA-N', '(3S,16S)Cis-Apovincaminic Acid', 'APOVINCAMINE, DERIVATIVE OF', 'EINECS 248-651-1', '1ST10916', 'Apovincamin-22-oic Acid Hydrochloride Salt', 'NS00049592', '(3.ALPHA.,16.ALPHA.)-EBURNAMENINE-14-CARBOXYLIC ACID', 'EBURNAMENINE-14-CARBOXYLIC ACID, (3.ALPHA.,16.ALPHA.)-', '(13.ALPHA.S,13.BETA.S)-13.ALPHA.-ETHYL-2,3,5,6,13.ALPHA.,13.BETA.-HEXAHYDRO-1H-INDOLO(3,2,1-DE)PYRIDO(3,2,1-IJ)(1,5)NAPHTHYRIDINE-12-CARBOXYLIC ACID', '1H-INDOLO(3,2,1-DE)PYRIDO(3,2,1-IJ)(1,5)NAPHTHYRIDINE-12-CARBOXYLIC ACID, 13.ALPHA.-ETHYL-2,3,5,6,13.ALPHA.,13.BETA.-HEXAHYDRO-, (13.ALPHA.S,13.BETA.S)-', '72296-47-0', 'Apovincaminic acid (hydrochloride salt)', 'Apovincaminic Acid Hydrochloride Salt', '(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylic acid;hydrochloride', 'HY-133813A', 'MS-25651', 'CS-0133788', 'Apovincaminic acid', 'Apovincaminic acid (hydrochloride salt)', '72296-47-0']	322.168128	3.131960000000002	both	mcebio	pluskal_mce_1D3_E1_id
JODIUOIVYGKAJH-UHFFFAOYSA-N	JODIUOIVYGKAJH	O=C(C#Cc1ccccc1)c1cc([N+](=O)[O-])ccc1	O=C(C#Cc1ccccc1)c1cc([N+](=O)[O-])ccc1	16616-39-0	['16616-39-0', 'MLS000532223', '1-(3-nitrophenyl)-3-phenylprop-2-yn-1-one', '1-(3-nitrophenyl)-3-phenyl-2-propyn-1-one', '2-Propyn-1-one, 1-(3-nitrophenyl)-3-phenyl-', 'SMR000137163', 'MLS-532223', 'Cambridge id 5213884', 'Oprea1_216744', 'cid_781112', 'CHEMBL1338045', 'BDBM43210', 'DTXSID00354757', 'CHEBI:116656', 'EX-A7536', 'AKOS040759414', 'MS-23548', 'MLS-000532223', 'HY-117149', 'UNM-0000305817', 'CS-0064006', 'UNM000011092001', '1-(3-nitrophenyl)-3-phenyl-prop-2-yn-1-one', 'F81737', 'Q27200961', '1-(3-Nitrophenyl)-3-phenyl-2-propyne-1-one', '16616-39-0', 'MLS000532223', '16616-39-0']	251.058243	2.33917	missing	mcebio	pluskal_mce_1D3_E1_id
FAKRSMQSSFJEIM-RQJHMYQMSA-N	FAKRSMQSSFJEIM	CC(CS)C(=O)N1CCCC1C(=O)O	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	captopril	"['captopril', '62571-86-2', 'Capoten', 'L-Captopril', 'Captopryl', 'Lopirin', 'Cesplon', 'Garranil', 'Acepress', 'Captolane', 'Captoril', 'Tensoprel', 'Dilabar', 'Hypertil', 'Tenosbon', 'Alopresin', 'Captoprilum', 'Acepril', 'Apopril', 'Lopril', 'Acediur', 'Aceplus', 'Asisten', 'Farcopril', 'Hypopress', 'Isopresol', 'Tensiomin', 'Tensobon', 'Zapto', 'SQ-14225', '(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid', 'Captoprilum [INN-Latin]', 'SQ 14225', 'D-2-Methyl-3-mercaptopropanoyl-L-proline', 'D-3-Mercapto-2-methylpropanoyl-L-proline', 'Novocaptopril', 'Captomax', 'SQ 14,225', 'Mepha', 'Lopirin [Switzerland]', 'C9H15NO3S', 'SA 333', 'D-3-Mercapto-2-methylpropionylproline', '1-((2S)-3-Mercapto-2-methylpropionyl)-L-proline', '(2S)-1-(3-Mercapto-2-methylpropionyl)-L-proline', '3-Mercapto-2-methylpropionyl-proline', 'CHEBI:3380', 'HSDB 6527', 'L-Proline, 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-', 'UNII-9G64RSX1XD', 'EINECS 263-607-1', '9G64RSX1XD', 'Hipertil', 'NSC-757419', '1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline', 'DTXSID1037197', 'C09AA01', '1-[(2S)-3-Mercapto-2-methyl-1-oxopropyl]-L-proline', 'L-Proline, 1-(3-mercapto-2-methyl-1-oxopropyl)-, (S)-', 'SA-333', '(S)-1-((S)-3-mercapto-2-methylpropanoyl)pyrrolidine-2-carboxylic acid', 'CHEMBL1560', 'MLS000069484', 'DTXCID9017197', '(-)-Captopril', '1-(3-Mercapto-2-methyl-1-oxopropyl)-L-proline', 'Captopril [USAN:USP:INN:BAN:JAN]', 'NSC 757419', 'Lopirin (Switzerland)', '(S)-1-(3-Mercapto-2-methyl-1-oxopropyl)-L-proline', 'L-Proline, 1-((2S)-3-mercapto-2-methyl-1-oxopropyl)-', 'NCGC00023654-04', 'SMR000059061', 'SQ -14225', 'Captoprilum (INN-Latin)', 'CAPTOPRIL (MART.)', 'CAPTOPRIL [MART.]', 'CAPTOPRIL (USP-RS)', 'CAPTOPRIL [USP-RS]', '1-Pyrrolidinecarboxylic acid, 1-(D-3-mercapto-2-methyl-1-propionyl)-, L-(S,S)-', 'CAPTOPRIL (EP MONOGRAPH)', 'CAPTOPRIL (USP IMPURITY)', 'CAPTOPRIL [EP MONOGRAPH]', 'CAPTOPRIL [USP IMPURITY]', 'CAPTOPRIL (USP MONOGRAPH)', 'CAPTOPRIL [USP MONOGRAPH]', 'Captril', 'Captopril (Capoten)', '(2S)-1-((2S)-2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid', 'Captopril (USAN:USP:INN:BAN:JAN)', 'Capozide (Salt/Mix)', 'X8Z', 'Apopril (TN)', 'Capoten (TN)', '1-[(2s)-3-mercapto-2-methylpropionyl]-l-proline', 'SR-01000075603', 'component of Captea (Salt/Mix)', 'component of Acezide (Salt/Mix)', 'component of Ecazide (Salt/Mix)', '1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline (S,S)', 'MFCD00168073', 'Captopril,(S)', 'Prestwick_103', 'Capoten;L-Captopril', 'CAPTORPIL', 'SQ14534', 'SCHEMBL4', 'Spectrum_000688', 'CAPTOPRIL [INN]', 'CAPTOPRIL [JAN]', 'CAPTOPRIL [MI]', 'CAPTOPRIL [HSDB]', 'CAPTOPRIL [USAN]', 'Opera_ID_1041', 'Prestwick3_000019', 'Spectrum2_001211', 'Spectrum3_001388', 'Spectrum4_000811', 'Spectrum5_001587', 'CAPTOPRIL [VANDF]', 'Lopac-C-4042', '1-((2S)-2-Methyl-3-sulfanylpropanoyl)-L-proline #', 'Epitope ID:114065', 'UPCMLD-DP003', 'C 4042', 'CAPTOPRIL [WHO-DD]', 'CAPTOPRIL [WHO-IP]', 'Lopac0_000302', 'N-[(S)-3-Mercapto-2-methylpropionyl]-L-proline', 'BSPBio_000057', 'BSPBio_002976', 'KBioGR_001321', 'KBioSS_001168', 'MLS001076488', 'DivK1c_000208', 'SPECTRUM1500682', 'SPBio_001022', 'Captopril (JP17/USP/INN)', '(S)-1-(3-Mercapto-2-methyl-1-oxo-propyl)-L-proline', 'BPBio1_000063', 'GTPL5158', 'CAPTOPRIL [ORANGE BOOK]', 'Captopril for system suitability', 'UPCMLD-DP003:001', 'BDBM21642', 'HMS500K10', 'KBio1_000208', 'KBio2_001168', 'KBio2_003736', 'KBio2_006304', 'KBio3_002196', '1j37', 'NINDS_000208', 'HMS1921C12', 'HMS2089P19', 'HMS2092I12', 'HMS2095C19', 'HMS2233I04', 'HMS3259G10', 'HMS3260N06', 'HMS3712C19', 'Pharmakon1600-01500682', 'SA333', 'CAPTOPRILUM [WHO-IP LATIN]', 'HY-B0368', 'Tox21_110890', 'Tox21_500302', 'CCG-39104', 'EI-213', 'HB3636', 'NSC719847', 'NSC757419', 's2051', 'AKOS005622581', 'Captopril, >=98% (HPLC), powder', 'Tox21_110890_1', 'BCP9000485', 'CS-2425', 'DB01197', 'KS-5025', 'LP00302', 'NC00554', 'SDCCGSBI-0050290.P006', 'IDI1_000208', 'SMP1_000056', 'NCGC00015235-01', 'NCGC00015235-02', 'NCGC00023654-03', 'NCGC00023654-05', 'NCGC00023654-06', 'NCGC00023654-07', 'NCGC00023654-08', 'NCGC00023654-09', 'NCGC00023654-10', 'NCGC00023654-11', 'NCGC00023654-13', 'NCGC00023654-25', 'NCGC00023654-26', 'NCGC00260987-01', 'AC-12047', 'AC-32120', 'SBI-0050290.P004', 'Captopril, meets USP testing specifications', 'EU-0100302', 'NS00008201', '((S)-3-mercapto-2-methylpropanoyl)-L-proline', 'BIM-0050290.0001', 'C06867', 'D00251', 'EN300-118718', 'AB00052156-16', 'AB00052156_17', 'AB00052156_18', 'Q421119', 'SR-01000000039', 'SR-01000000039-2', 'SR-01000075603-1', 'SR-01000075603-3', '1-[(S)-3-mercapto-2-methyl-1-oxopropyl]-L-proline', 'BRD-K54529596-001-04-0', 'BRD-K54529596-001-15-6', 'Captopril, British Pharmacopoeia (BP) Reference Standard', 'Z1269124804', 'Captopril, European Pharmacopoeia (EP) Reference Standard', 'Captopril, United States Pharmacopeia (USP) Reference Standard', '(S)-1-((S)-3-mercapto-2-methylpropanoyl)pyrrolidine-2-carboxylicacid', 'Captopril, Pharmaceutical Secondary Standard; Certified Reference Material', 'Captopril for system suitability, European Pharmacopoeia (EP) Reference Standard', 'BBL033600', 'STK802012', '1-[(2S)-3-Mercapto-2-methylpropionyl]- L-proline', 'L-?Proline, 1-?[(2S)?-?3-?mercapto-?2-?methyl-?1-?oxopropyl]?-', '1-[(2S)-3-Mercapto-2-methyl-1-oxopropyl]-<span class=""DL"">L</span>-proline', 'captopril', 'Captopril', '62571-86-2']"	217.077264	0.6279000000000001	missing	mcebio	pluskal_mce_1D3_E1_id
XJGVXQDUIWGIRW-UHFFFAOYSA-N	XJGVXQDUIWGIRW	CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1	CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1	loxapine	['loxapine', '1977-10-2', 'Cloxazepine', 'Oxilapine', 'Loxitane', 'Loxapin', 'Dibenzacepin', 'Dibenzoazepine', 'Adasuve', 'Loxapina', 'Loxapinum', 'Hydrofluoride 3170', 'SUM 3170', 'CL-62362', 'Lossapina', 'Loxapinum [INN-Latin]', 'Loxapina [INN-Spanish]', 'SUM-3170', 'HF3170', 'HF 3170', 'LW 3170', 'Staccato loxapine', 'S-805', 'Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-', '2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine', 'CL 62362', 'CHEBI:50841', 'CL 62,362', 'HSDB 3111', 'LER583670J', 'S 805', 'EINECS 217-835-3', 'CHEMBL831', '2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine', 'BRN 0626753', 'Dibenz(b,f)(1,4)oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-', 'UNII-LER583670J', 'DTXSID7023229', '2-Chloro-11-(4-methylpiperazino)dibenzo(b,f)(1,4)oxazepine', '2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine', '8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine', 'AZ-004', 'Lossapina [DCIT]', '2-Chloro-11-(4-methyl-1-piperazinyl)-dibenz(b,f)(1,4)oxazepine', 'Loxapinum (INN-Latin)', 'Loxapina (INN-Spanish)', 'LOXAPINE (MART.)', 'LOXAPINE [MART.]', 'C18H18ClN3O', 'Loxapine [USAN:INN:BAN]', 'Loxapine (USAN/INN)', '2-chloro-11-(4-methylpiperazin-1-yl)dibenzo(b,f)(1,4)oxazepine', 'Loxapine (water)', 'Loxapine (DMSO)', 'Adasuve (TN)', 'Loxitane Intramuscular', 'Spectrum_000355', 'CL71,563', 'LOXAPINE [HSDB]', 'LOXAPINE [USAN]', 'SpecPlus_000823', '8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine', 'LOXAPINE [INN]', 'LOXAPINE [MI]', 'LOXAPINE [VANDF]', 'Prestwick0_000132', 'Prestwick1_000132', 'Prestwick2_000132', 'Prestwick3_000132', 'Spectrum2_001737', 'Spectrum3_001830', 'Spectrum5_001857', 'LOXAPINE [WHO-DD]', 'Loxitane-C Oral Suspension', 'Lopac0_000720', 'SCHEMBL94146', 'BSPBio_000204', 'BSPBio_003479', 'GTPL205', 'KBioSS_000835', 'DivK1c_006919', 'SPBio_001814', 'SPBio_002143', 'LOXAPINE [ORANGE BOOK]', 'BPBio1_000226', 'DTXCID903229', 'BDBM22871', 'KBio1_001863', 'KBio2_000835', 'KBio2_003403', 'KBio2_005971', 'KBio3_002983', 'N05AH01', 'XJGVXQDUIWGIRW-UHFFFAOYSA-N', 'PDSP1_001058', 'PDSP2_001042', 's5197', 'AKOS030526111', 'CCG-204805', 'CS-1105', 'DB00408', 'SDCCGSBI-0050698.P003', 'QTL1_000050', 'NCGC00021145-01', 'NCGC00021145-02', 'NCGC00021145-03', 'NCGC00021145-04', 'NCGC00021145-05', 'NCGC00021145-06', 'NCGC00021145-07', 'NCGC00021145-08', 'NCGC00021145-23', 'NCGC00022279-03', 'NCGC00022279-04', 'NCGC00022279-05', 'HY-17390', 'MS-24900', 'NS00008936', 'C07104', 'D02340', 'F84888', 'Q58614', 'AB00053735_15', 'AB00053735_16', 'EN300-6479125', 'L001085', 'BRD-K39915878-036-04-6', 'BRD-K39915878-036-05-3', 'BRD-K39915878-036-15-2', '2-Chloro-11-(4-methylpiperazino)dibenz[b,f][1,4]oxazepine', '8-chloro-6-(4-methylpiperazino)benzo[b][1,4]benzoxazepine;succinic acid', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene', '27833-64-3', 'Loxapine (succinate)', 'Loxapine succinate', 'Loxapine succinate salt', 'Loxapac', 'Cloxazepin', 'Daxolin', 'Loxapine, Succinate', 'CL 71563', 'Loxapine,succinate', 'X59SG0MRYU', 'NSC-759578', 'CL-71563', 'CPD000058470', 'MLS000069383', 'DTXSID3045227', 'NCGC00016160-02', 'Lederle', 'SMR000058470', 'CAS-27833-64-3', 'DTXCID1025227', '2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine succinate (1:1)', 'CHEBI:6549', 'Loxapine succinate [USAN]', 'butanedioic acid;8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine', 'CCRIS 1917', 'SR-01000002971', 'EINECS 248-682-0', 'UNII-X59SG0MRYU', 'Loxapine succinate [USAN:USP]', 'Staccato-loxapine', 'Loxitane (TN)', 'Prestwick_304', 'MFCD00069298', 'Lopac-L-106', 'Opera_ID_1518', 'Loxapine succinate (USP)', '2-chloro-11-(4-methyl-1-piperazinyl)dibenzo[b,f][1,4]oxazepine succinate', 'SCHEMBL41643', 'MAPROTILINEHYDROCHLORIDE', 'MLS000758291', 'MLS001146961', 'MLS001401432', 'MLS002222201', 'SPECTRUM2300242', 'Loxapine succinate salt, solid', 'REGID_for_CID_71399', 'LOXAPINE SUCCINATE [MI]', 'CHEMBL1201155', 'HMS1568K06', 'HMS1922L14', 'HMS2051E05', 'HMS2093N20', 'HMS2095K06', 'HMS2232N05', 'HMS3262O21', 'HMS3374F02', 'HMS3393E05', 'HMS3652O10', 'HMS3712K06', 'HMS3885H03', 'LOXAPINE SUCCINATE [VANDF]', 'Pharmakon1600-02300242', 'LOXAPINE SUCCINATE [MART.]', 'LOXAPINE SUCCINATE [USP-RS]', 'LOXAPINE SUCCINATE [WHO-DD]', 'Tox21_110311', 'Tox21_500720', 'AZ-104', 'CCG-39497', 'HY-17390A', 'NSC759578', 's4086', 'AKOS015994711', 'Tox21_110311_1', 'CS-4285', 'KS-1083', 'LP00720', 'NC00011', 'NSC 759578', 'LOXAPINE SUCCINATE [ORANGE BOOK]', 'NCGC00016160-01', 'NCGC00016160-03', 'NCGC00016160-04', 'NCGC00016160-05', 'NCGC00021145-11', 'NCGC00094068-01', 'NCGC00094068-02', 'NCGC00094068-03', 'NCGC00261405-01', 'LOXAPINE SUCCINATE [USP MONOGRAPH]', 'Succinic acid, compound with 2-chloro-11-(4-methylpiperazin-1-yl)dibenz(b,f)(1,4)oxazepine (1:1)', 'EU-0100720', 'FT-0653022', 'SW196603-4', 'VU0239541-8', 'D00794', 'F14786', 'EN300-6477859', 'SR-01000002971-2', 'SR-01000002971-6', 'SR-01000002971-9', 'W-107092', 'Q27107236', 'Z2756516768', '2-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine succinate', '2-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepinesuccinate', 'Loxapine succinate, United States Pharmacopeia (USP) Reference Standard', '(E)-2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine succinate', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene; butanedioic acid', 'loxapine', 'Loxapine (succinate)', '27833-64-3']	327.11384	2.4112600000000004	positive	mcebio	pluskal_mce_1D3_E1_id
YGPSJZOEDVAXAB-QMMMGPOBSA-N	YGPSJZOEDVAXAB	Nc1ccccc1C(=O)CC(N)C(=O)O	Nc1ccccc1C(=O)C[C@H](N)C(=O)O	L-kynurenine	['L-kynurenine', '2922-83-0', '(S)-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid', 'Kynurenine, L-', '3-Anthraniloyl-L-alanine', '(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid', 'CHEBI:16946', 'L-KYNURENINE HYDRATE', 'Kynurenin', 'Benzenebutanoic acid, alpha,2-diamino-gamma-oxo-, (alphaS)-', '02JW4J5R44', 'Benzenebutanoic acid, .alpha.,2-diamino-.gamma.-oxo-, (S)-', 'Quinurenine', 'CCRIS 4425', 'UNII-02JW4J5R44', '(2S)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate', 'Kynurenine (L)', 'KYN', '3-anthraniloyl-alanine', 'DL-Kynureninefree base', '2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid #', 'L-Kynurenine, free base', 'bmse000172', 'KYNURENINE, (+)-', 'SCHEMBL20875', '(S)-2-Amino-4-(2-aminophenyl)-4-oxobutanoicacid', '3-(2-aminobenzoyl)-L-alanine', 'CHEMBL498416', 'DTXSID101031182', 'KUC106759N', 'L-Kynurenine, >=98% (HPLC)', 'BCP20697', 'L-3-(O-AMINOBENZOYL)ALANINE', 'BDBM50506041', 'MFCD00069912', 's5839', 'AKOS016843487', 'DB02070', 'NCGC00163345-01', 'CS-13161', 'KSC-11-228-1', 'alpha,2-diamino-gamma-oxo-Benzenebutanoate', 'HY-104026', 'TRYPTOPHAN IMPURITY C [EP IMPURITY]', 'CS-0022016', 'K0016', 'NS00014872', 'alpha,2-diamino-gamma-oxo-Benzenebutanoic acid', 'C00328', 'EN300-244590', 'K-9020', 'A819827', 'Q415768', 'N-ACETYLTRYPTOPHAN IMPURITY C [EP IMPURITY]', '(S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate', '(alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate', '(S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid', '(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid;L-Kynurenine', '(alphaS)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid', 'BENZENEBUTANOIC ACID, .ALPHA.,2-DIAMINO-.GAMMA.-OXO-, (.ALPHA.S)-', 'beta-Anthraniloyl-L-alanine, L-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid', 'L-2-AMINO-3-(2-AMINOBENZOYL)PROPIONIC ACID                        L-2-AMINO-4-[2-AMINOPHENYL]-4-OXOBUTANOIC ACID                        L-KYNURENINE                        L-kynurenine free base', '(S)-Kynurenine', 'L-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid', 'L-kynurenine', 'L-Kynurenine', '2922-83-0']	208.084792	-0.1818199999999998	positive	mcebio	pluskal_mce_1D3_E1_id
NKMQWLPBEJJYCN-UHFFFAOYSA-N	NKMQWLPBEJJYCN	Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2	Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2	BCL6-IN-5	['BCL6-IN-5', '2253878-09-8', 'CHEMBL4556514', '5-((2,5-Dichloropyrimidin-4-yl)amino)-3-(3-hydroxy-3-methylbutyl)-1-methyl-1H-benzo[d]imidazol-2(3H)-one', 'SCHEMBL20569745', 'BDBM50511640', 'AKOS040757500', 'MS-26670', 'HY-136774', 'CS-0133589', 'G17459', '5-[(2,5-dichloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methyl-1,3-benzodiazol-2-one', '5-[(2,5-dichloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one', 'BCL6-IN-5', 'BCL6-IN-5', '2253878-09-8']	395.09158	3.0516500000000004	both	mcebio	pluskal_mce_1D3_E1_id
SRVJKTDHMYAMHA-WUXMJOGZSA-N	SRVJKTDHMYAMHA	CC(=O)Nc1ccc(C=NNC(N)=S)cc1	CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1	Thiacetazone	"['Thiacetazone', 'Thioacetazone', 'AMITHIOZONE', 'Ambathizon', 'Benzothiozane', 'Thiocarbazil', 'Conteben', 'Benzothiozon', 'Thioparamizone', 'Benthiozone', 'Thibone', 'Parazone', 'Thioacetazon', 'Tibon', 'Tubin', '104-06-3', 'Siocarbazone', 'Tebethione', 'Thiacetone', 'Thiacetozone', 'Thioazetazone', 'Thioparamizon', 'Thiotebesin', 'Thiotebezin', 'Thiotebicina', 'Tiacetazon', 'Tioacetazon', 'Tioatsetazon', 'Tubercazon', 'Aktivan', 'Amitiozon', 'Berkazon', 'Domakol', 'Livazone', 'Mivizon', 'Myvizone', 'Neotibil', 'Neustab', 'Novakol', 'Panrone', 'Seroden', 'Tebalon', 'Tebecure', 'Tebemar', 'Tebethion', 'Tebezon', 'Thiomicid', 'Thionicid', 'Thizone', 'Tibicur', 'Tibizan', 'Tiobicina', 'Tiocarone', 'Tiosecolo', 'Tubigal', 'Antib', 'Diasan', 'Ilbion', 'Thibon', 'Tibone', 'Berculon A', 'Tebesone I', '4-Acetylaminobenzaldehyde thiosemicarbazone', 'Nuclon argentinian', 'Thiosemicarbarzone', 'TB I (Bayer)', ""4'-Formylacetanilide thiosemicarbazone"", 'TB I', 'Thiosemicarbazone', ""Domagk's T.B.1 conteben"", 'Thioacetazonum', 'Tibione', 'Sdt 1041', ""Magk's T.B.1 conteben"", 'Tb I/698', 'p-Acetamidobenzaldehyde thiosemicarbazone', 'p-Acetaminobenzylidenethiosemicarbazone', 'Citazone', 'Tibion', 'CBC 903150', 'p-Formylacetanilide-3-thiosemicarbazone', 'SQ 2321', 'Tb I-698', 'p-Acetoaminobenzaldehyde thiosemicarbazone', 'A 4081', '4207 RP', 'RP 4207', 'Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-', 'p-Acetylaminobenzadehyde thiosemicarbazone', 'NSC-3550', 'MMG78X7SSR', 'N-(4-((2-Carbamothioylhydrazono)methyl)phenyl)acetamide', 'Acetamide, N-(4-(((aminothioxomethyl)hydrazono)methyl)phenyl)-', 'NSC3550', ""Acetanilide, 4'-formyl-, 4'-(thiosemicarbazone)"", 'Thioacetazone (INN)', 'p-Acetamidobenzaldehyde thiosemicarbazon', 'SQ-2321', '4-Acetamidobenzaldehyde thiosemicarbazone', 'NCGC00159389-02', 'NCGC00159389-03', 'NCGC00159389-04', 'p-Acetylaminobenzaldehyde thiosemicarbazone', 'N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]acetamide', 'THIOACETAZONE [INN]', 'Mirizone neustab', 'DTXCID90809660', 'Tioacetazona', 'Thioacetazone [INN:BAN]', 'Thioacetazonum [INN-Latin]', 'Tioacetazona [INN-Spanish]', '910379-02-1', 'CAS-104-06-3', 'Thiosemicarbazone (pharmaceutical)', 'NSC 3550', 'EINECS 203-170-6', 'UNII-MMG78X7SSR', 'DTXSID2022593', 'BRN 2810335', 'N-[4-[(E)-(carbamothioylhydrazono)methyl]phenyl]acetamide', 'N-{4-[(E)-(Carbamothioylhydrazono)methyl]phenyl}acetamide', 'AI3-18591', '4207RP', 'MFCD00022157', 'Citazone (TN)', ""Acetanilide, 4'-formyl-, thiosemicarbazone"", 'THIACETAZONE [MI]', 'SCHEMBL42515', 'Acetanilide, thiosemicarbazone', 'WLN: SUYZMNU1R DMV1', '4-14-00-00075 (Beilstein Handbook Reference)', 'N-(4-([2-(Aminocarbothioyl)hydrazono]methyl)phenyl)acetamide', 'THIOACETAZONE [MART.]', 'Acetamide, N-(4-(((aminothiomethyl)hydrazono)methylene)phenyl)-', 'Acetamide, N-[4-[[(aminothiomethyl)hydrazono]methylene]phenyl]-', 'Acetamide, N1-(4-([2-(aminocarbothioyl)hydrazono]methyl)phenyl)', 'THIOACETAZONE [WHO-DD]', 'THIOACETAZONE [WHO-IP]', 'CHEMBL375492', 'TB-1', 'Acetamide, N-[4-[[2-(aminothioxomethyl)hydrazinylidene]methyl]phenyl]-', 'DTXSID80859179', 'EX-A101', '4-Acetamidobenzaldehyde thiosemicarbazone;4-Acetamidobenzaldehyde thiosemicarbazone', 'CHEBI:134958', 'SRVJKTDHMYAMHA-WUXMJOGZSA-N', ""4'-Formylacetanilidethiosemicarbazon"", 'HY-B1526', 'Tox21_111625', 'Tox21_111626', ""Acetanilide, 4'-(thiosemicarbazone)"", 'BDBM50247903', 'RP4207', 'SQ2321', 'THIOACETAZONUM [WHO-IP LATIN]', 'AKOS000304458', 'Tox21_111625_1', 'DB12829', 'AC-36791', 'AS-71466', '1ST167594', 'CS-0013329', 'D08584', 'A800888', 'SR-01000872620', 'SR-01000872620-2', 'N-{4-[(E)-[(carbamothioylamino)imino]methyl]phenyl}acetamide', 'N-(4-{(E)-[(aminocarbonothioyl)hydrazono]methyl}phenyl)acetamide', 'N-(4-(((AMINO-THIOXOMETHYL)HYDRAZONO)METHYL)PHENYL)ACETAMIDE [WHO-IP]', 'N-[4-[(2-Carbamothioylhydrazono)methyl]phenyl]acetamide;N-[4-[(E)-(carbamothioylhydrazono)methyl]phenyl]acetamide', 'STL503688', 'N-{4-[(E)-(2-carbamothioylhydrazinylidene)methyl]phenyl}acetamide', 'Thioacetazone; Amithiozone', 'Thiacetazone', 'Thiacetazone', '104-06-3']"	236.073182	0.3767799999999998	positive	mcebio	pluskal_mce_1D3_E2_id
KINMYBBFQRSVLL-UHFFFAOYSA-N	KINMYBBFQRSVLL	O=c1ccc2c(cc3occc3c2OCCCCOc2ccccc2)o1	O=c1ccc2c(cc3occc3c2OCCCCOc2ccccc2)o1	5-(4-Phenoxybutoxy)psoralen	['5-(4-Phenoxybutoxy)psoralen', '870653-45-5', 'PAP-1', '4-(4-phenoxybutoxy)-7H-furo[3,2-g]chromen-7-one', 'SPS-4251', '4-(4-phenoxybutoxy)furo[3,2-g]chromen-7-one', 'CHEMBL444449', '7H-Furo[3,2-g][1]benzopyran-7-one, 4-(4-phenoxybutoxy)-', 'A62C114Q0Q', '7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(4-phenoxybutoxy)-', '5-(4-Phenoxybutoxy)psoralen;4-(4-Phenoxybutoxy)-7H-furo[3,2-g]chromen-7-one', 'UNII-A62C114Q0Q', '5-(4-phenoxybutoxy) psoralen', 'GTPL2554', 'SCHEMBL2585454', 'DTXSID80461776', 'KINMYBBFQRSVLL-UHFFFAOYSA-N', 'AS-77', 'HMS3741O03', 'BCP07288', 'EX-A6140', 'BDBM50279106', 'AKOS015920200', 'AC-1703', 'CS-0299', 'NCGC00165872-01', 'AS-30928', 'HY-10015', 'FT-0699798', '4-[4-(phenoxy)butoxy]furo[3,2-g]chromen-7-one', '5-(4-Phenoxybutoxy)psoralen, >=98% (HPLC), solid', 'Q27073964', '4-(4-Phenoxybutoxy)-7H-furo[3,2-g][1]benzopyran-7-on', 'MFCD11114059', '5-(4-Phenoxybutoxy)psoralen', 'PAP-1', '870653-45-5']	350.115424	3.895430000000003	positive	mcebio	pluskal_mce_1D3_E2_id
CRPNZDFOWRFBLZ-KXQOOQHDSA-N	CRPNZDFOWRFBLZ	CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(NC(CCN5CCNCC5)CSc5ccccc5)cc4)cc3)CC2)C1	CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN5CCNCC5)CSc5ccccc5)cc4)cc3)CC2)C1	Navitoclax-piperazine	"['Navitoclax-piperazine', '2143096-93-7', ""(r)-4-(4-((4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((4-((1-(phenylthio)-4-(piperazin-1-yl)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide"", '4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide', 'SCHEMBL19475750', 'CRPNZDFOWRFBLZ-KXQOOQHDSA-N', 'AKOS040733828', 'HY-44432', 'MS-31824', 'CS-0114143', 'G17373', '4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(4-{[(2R)-1-(phenylsulfanyl)-4-(piperazin-1-yl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)benzamide', 'ABT-263-piperazineABT-263-piperazine', 'ABT-263-piperazine', 'Navitoclax-piperazine', 'Navitoclax-piperazine', '2143096-93-7']"	972.311494	7.211530000000009	negative	mcebio	pluskal_mce_1D3_E2_id
JGDLZQYCDVDWNE-UHFFFAOYSA-N	JGDLZQYCDVDWNE	FC1(F)N=C(c2ccc(Cl)cc2)SC1(F)c1ccc(Cl)cc1	FC1(F)N=C(c2ccc(Cl)cc2)SC1(F)c1ccc(Cl)cc1	Fluorizoline	['Fluorizoline', '1362243-70-6', '2,5-Bis(4-chlorophenyl)-4,4,5-trifluoro-4,5-dihydrothiazole', '2,5-bis(4-chlorophenyl)-4,4,5-trifluoro-1,3-thiazole', 'starbld0030588', 'CHEMBL4281721', 'SCHEMBL15090454', 'JGDLZQYCDVDWNE-UHFFFAOYSA-N', 'AKOS040751823', 'MS-25742', 'HY-114989', 'CS-0064739', 'G16861', 'Fluorizoline', 'Fluorizoline', '1362243-70-6']	360.97066	5.7926800000000025	missing	mcebio	pluskal_mce_1D3_E2_id
XREFXUCWSYMIOG-UHFFFAOYSA-N	XREFXUCWSYMIOG	O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1c(Sc2ccccc2)nccc1	O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1c(Sc2ccccc2)nccc1	1428327-31-4	['1428327-31-4', 'JNJ-47965567', 'N-((4-(4-phenylpiperazin-1-yl)tetrahydro-2H-pyran-4-yl)methyl)-2-(phenylthio)nicotinamide', 'JNJ 47965567', 'CHEMBL2338352', 'N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide', 'N-{[4-(4-Phenylpiperazin-1-Yl)oxan-4-Yl]methyl}-2-(Phenylsulfanyl)pyridine-3-Carboxamide', 'JNJ-479655', 'P2X Antagonist III', 'antagonist JNJ47965567', 'GTPL7538', 'SCHEMBL25086772', 'BDBM50585248', 'AKOS025142079', 'JNJ47965567', 's11705', 'NCGC00387264-01', 'AC-33622', 'AS-79646', 'HY-101418', 'CS-0021301', 'EN300-246063', 'A902785', 'JNJ-47965567, >=98% (HPLC)', 'Z2235332565', '2-(phenylthio)-N-[[tetrahydro-4-(4-phenyl-1-piperazinyl)-2H-pyran-4-yl]methyl]-3-pyridinecarboxamide', '7RV', 'J-115', 'N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide.', '2-(Phenylthio)-N-[[tetrahydro-4-(4-phenyl-1-piperazinyl)-2H-pyran-4-yl]methyl-3-pyridinecarboxamide', '1428327-31-4', 'JNJ-47965567', '1428327-31-4']	488.224597	3.682660000000003	missing	mcebio	pluskal_mce_1D3_E2_id
OGSBUKJUDHAQEA-WMCAAGNKSA-N	OGSBUKJUDHAQEA	C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	Pralatrexate	['Pralatrexate', '146464-95-1', 'Folotyn', '10-Propargyl-10-deazaaminopterin', 'HSDB 7786', 'pralatrexato', 'pralatrexatum', 'PDX', 'CHEBI:71223', 'NSC-754230', 'UNII-A8Q8I19Q20', 'Pralatrexate(Folotyn)', 'DTXSID3048578', 'A8Q8I19Q20', '(2S)-2-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzamido)pentanedioic acid', 'N-(4-(1-((2,4-Diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-L-glutamic acid', 'L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-', 'DTXCID3028504', '146464-95-1 (racemic)', 'NSC754230', 'NSC 754230', '(2S)-2-((4-((1RS)-1-((2,4-Diaminopteridin-6-yl)methyl)but-3-ynyl)benzoyl)amino)pentanedioic acid', 'NCGC00242596-01', '(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}amino)pentanedioic acid', '(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid', 'L-Glutamic acid, N-(4-(1-((2,4-diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-', 'PRALATREXATE (MART.)', 'PRALATREXATE [MART.]', 'N-{4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}-L-glutamic acid', 'N -(4-{1-[(2,4-diaminopteridin-6-yl)methyl]but-3-yn-1-yl}benzoyl)-L-glutamic acid', '(2S)-2-[[4-[(1RS)-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoyl]amino]pentanedioic acid', 'Folotyn (TN)', 'Pralatrexate [USAN]', 'Pralatrexate [USAN:INN]', 'Pralatrexat', 'Pralatrexte', 'PRALATREXATE [MI]', 'PRALATREXATE [INN]', 'PRALATREXATE [JAN]', 'PRALATREXATE [HSDB]', 'PRALATREXATE [VANDF]', 'SCHEMBL21633', 'PRALATREXATE [WHO-DD]', 'GTPL6840', 'Pralatrexate (JAN/USAN/INN)', 'CHEMBL1201746', 'SCHEMBL15075302', 'L01BA05', 'OGSBUKJUDHAQEA-WMCAAGNKSA-N', 'BCPP000101', 'PRALATREXATE [ORANGE BOOK]', 'EX-A2142', 'Tox21_112906', 'BDBM50457437', 'MFCD00920897', 's1497', 'AKOS015966891', 'AM84423', 'CCG-269517', 'CS-0504', 'DB06813', '(2S)-2-[[4-[1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoyl]amino]pentanedioic acid', 's11194', '10-Propargyl-10-deazaaminopterin, 95%', 'NCGC00386226-01', 'AC-28388', 'BS-15438', 'HY-10446', 'CAS-146464-95-1', 'P2645', 'SW220187-1', 'D05589', 'AB00443251-02', 'AB00443251_04', 'A884505', 'EN300-26509071', 'Q637059', 'SR-01000941578', 'J-008227', 'SR-01000941578-1', '(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid', 'N-(4-(1-((2,4-Diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-L-glutamic acid;Pralatrexate', 'Pralatrexate', 'Pralatrexate', '146464-95-1']	477.176067	-0.3721699999999968	both	mcebio	pluskal_mce_1D3_E2_id
SFOZKJGZNOBSHF-UHFFFAOYSA-N	SFOZKJGZNOBSHF	CC(=O)OCC1OC(S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	CC(=O)OCC1OC(S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	(3,4,5-triacetyloxy-6-sulfanyloxan-2-yl)methyl acetate	['(3,4,5-triacetyloxy-6-sulfanyloxan-2-yl)methyl acetate', '(3,4,5-triacetyloxy-6-sulfanyl-oxan-2-yl)methyl ethanoate', '1-Thio-beta-D-Glucopyranose 2,3,4,6-Tetraacetate', 'SCHEMBL2353098', 'SCHEMBL25503205', 'NSC97032', 'NSC-97032', 'PD131294', 'SY063541', 'DB-045015', '2,3,4,6-Tetra-O-acetyl-beta-D-thioglucopyranose', '[3,4,5-tris(acetyloxy)-6-sulfanyloxan-2-yl]methyl acetate', '[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate', '2,3,4,6-tetra-o-acetyl-b-d-thioglucopyranose', 'FT-0608317', '34031-32-8', 'Auranofin', '(1-Thio-beta-D-glucopyranosato)(triethylphosphine)gold 2,3,4,6-tetraacetate', 'BCP08217', 'MFCD00080759', 'MMV688978', 'SKF 39162', 'AKOS026750078', 'FT-0662343', 'D78135', 'A937040', '1-Thio-|A-D-glucopyranosatotriethylphosphine gold-2,3,4,6-tetraacetate', '1-Thio-beta-D-glucopyranosatotriethyl phosphine gold-2,3,4,6-tetraacetate', '3,4,5-Triacetyloxy-6-(acetyloxymethyl) oxane-2-thiolate triethylphosphanium', 'gold(1+);3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate;triethylphosphane', 'SKF-39162; SKF-D-39162; SKF 39162; SKF D 39162; SKFD-39162; SKFD39162', 'SKF-39162', '(3,4,5-triacetyloxy-6-sulfanyloxan-2-yl)methyl acetate', 'Auranofin', '34031-32-8']	364.082803	-0.0007000000000003	missing	mcebio	pluskal_mce_1D3_E2_id
MCKLJFJEQRYRQT-APGJSSKUSA-N	MCKLJFJEQRYRQT	CC(C)CCCC(C)(O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C	CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	20-hydroxycholesterol	['20-hydroxycholesterol', '20(S)-hydroxycholesterol', '20alpha-Hydroxycholesterol', '516-72-3', '(20S)-20-Hydroxycholesterol', '20?-Hydroxy Cholesterol', '20alpha-hydroxy cholesterol', 'cholest-5-en-3beta,20-diol', 'CHEBI:1296', '(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '30060WAL99', '(3alpha,8alpha)-Cholest-5-Ene-3,20-Diol', '20S-hydroxycholesterol', 'UNII-30060WAL99', 'Cholest-5-ene-3beta,20alpha-diol', 'HCD', '20S-Cholest-5-ene-3beta,20-diol', '(20S)-Cholest-5-ene-3beta,20-diol', 'Cholest-5-ene-3,20-diol, (3.beta.)-', 'SCHEMBL288274', 'nat-20(S)-Hydroxycholesterol', '20 alpha -Hydroxy Cholesterol', 'CHEMBL173898', 'cholest-5-ene-3beta,20-diol', 'BDBM20175', 'DTXSID70862096', '5-Cholestene-3beta,20alpha-diol', 'MCKLJFJEQRYRQT-APGJSSKUSA-N', '3beta-Cholest-5-ene-3,20-diol', 'Cholest-5-en-3beta,20alpha-diol', '(3beta)-cholest-5-ene-3,20-diol', '20.ALPHA.-HYDROXYCHOLESTEROL', 'LMST01010201', 'MFCD16661190', 'AKOS040732269', 'Cholest-5-ene-3,20-diol, (3beta)-', 'HY-12316', 'PD053694', 'Cholest-5-ene-3beta,20-diol, (20S)-', 'CS-0011056', '20alpha-Hydroxycholesterol, analytical standard', '20S-CHOLEST-5-ENE-3.BETA.,20-DIOL', 'C05500', 'CHOLEST-5-ENE-3.BETA.,20.ALPHA.-DIOL', 'CHOLEST-5-ENE-3.BETA.,20-DIOL, (20S)-', 'Q27067423', '(1S,2R,5S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-5-ol', '20a-hydroxycholesterol', '20α-Hydroxycholesterol', '20-hydroxycholesterol', '20(S)-Hydroxycholesterol', '516-72-3']	402.349781	6.5036000000000085	missing	mcebio	pluskal_mce_1D3_E2_id
PESKGJQREUXSRR-UXIWKSIVSA-N	PESKGJQREUXSRR	CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	5alpha-Cholestan-3-one	['5alpha-Cholestan-3-one', '566-88-1', '5A-Cholestan-3-one', '5alpha-Cholestanone', '5|A-Cholestan-3-one', '5alpha-Cholestane-3-one', '3-Keto-5alpha-cholestane', 'Coprostanone', '(5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)tetradecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'Cholestan-3-one', '(5alpha)-Cholestan-3-one', 'Cholestanone', '(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one', '5-alpha-Cholestan-3-one', 'CHEBI:17762', 'MFCD00065901', 'Cholestan-3-one, (5a)-', 'pha-Cholestanone', 'Cholestan-3-one #', '5?-Cholestan-3-one', 'Cholestanone, (5.alpha.)-', '26264-62-0', 'Cholestan-3-one, (5.alpha.)-', '5a-Cholestanone', '5-Cholestanone', '5alpha-Coprostanone', '5-cholestan-3-one', 'NSC 11920', '(5alpha)-Cholestanone', '5.alpha.-Cholestanone', '5-a-Cholestan-3-one', '5a(H)-Cholestan-3-one', '5I+/--Cholestan-3-on', 'bmse000489', '5 alpha -Cholestan-3-one', '5.alpha.-Cholestane-3-one', '5-.alpha.-Cholestan-3-one', 'C8128_SIGMA', 'CHEMBL69941', '(5.alpha.)-Cholestan-3-one', 'Cholestan-3-one, (5alpha)-', 'SCHEMBL3685261', 'DTXSID001016294', '5alpha-Cholestan-3-one, crystalline', 'LMST01010174', 's5125', '(5a,17b)-17-Octylandrostan-3-one', 'AKOS025295477', 'AS-76231', 'BP-13165', 'HY-107826', 'CS-0030702', 'C03238', 'F82163', 'W-203137', 'Q27102587', '5α-Cholestan-3-one', '5α-Cholestanone', '5alpha-Cholestan-3-one', '5α-Cholestan-3-one', '566-88-1']	386.354866	7.676800000000009	missing	mcebio	pluskal_mce_1D3_E2_id
GUGOEEXESWIERI-UHFFFAOYSA-N	GUGOEEXESWIERI	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	terfenadine	"['terfenadine', '50679-08-8', 'Seldane', 'Ternadin', 'Triludan', 'Teldane', 'Allerplus', 'Teldanex', 'Aldaban', 'Terdin', 'Terfenadina', 'RMI 9918', 'RMI-9918', '1-(4-(tert-butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-ol', 'alpha-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', 'MDL-9918', 'MFCD00079622', 'NSC-665802', 'NSC-758627', 'alpha-(p-tert-Butylphenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', 'CHEMBL17157', '1-Piperidinebutanol, .alpha.-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-', 'MLS000028499', '7BA5G9Y06Q', 'CHEBI:9453', 'DTXSID2023642', 'Cyater', 'Terfen', '1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol', 'alpha-(4-(1,1-Dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', 'NCGC00016064-04', 'NCGC00016064-06', 'Terfenadinum', 'SMR000058260', 'Terfex', '1-(4-(tert-Butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)-piperidin-1-yl)butan-1-ol', 'Terfenadinum [INN-Latin]', 'Terfenadina [INN-Spanish]', 'DTXCID503642', '1-(4-tert-butylphenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-ol', 'MDL 9918', 'alpha-(4-[1,1-Dimethylethyl]phenyl)-4-[hydroxydiphenylmethyl]-1-piperidinebutanol', 'Seldane (TN)', 'HSDB 6508', 'SR-01000000104', 'EINECS 256-710-8', 'BRN 5857899', 'teraenadine', 'UNII-7BA5G9Y06Q', 'Terfenadin', '1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol', 'Terfenadine (JAN/USAN/INN)', 'Terfenadine,(S)', '1-PIPERIDINEBUTANOL, .ALPHA.-(4-(1,1-DIMETHYLETHYL)PHENYL)-4-(HYDROXYDIPHENYLMETHYL)-', 'Prestwick_460', '1-(4-tert-Butylphenyl)-4-(4-(alpha-hydroxybenzhydryl)piperidino)-butan-1-ol', ""1-(p-tert-Butylphenyl)-4-(4'-(alpha-hydroxydiphenylmethyl)-1'-piperidyl)butanol"", 'CAS-50679-08-8', '1-Piperidinebutanol, alpha-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-', 'Terfenadine [USAN:USP:INN:BAN:JAN]', 'Opera_ID_334', 'TERFENADINE [MI]', 'Prestwick0_000138', 'Prestwick1_000138', 'Prestwick2_000138', 'Prestwick3_000138', 'TERFENADINE [INN]', 'TERFENADINE [JAN]', '(.+/-.)-Terfenadine', 'TERFENADINE [HSDB]', 'TERFENADINE [USAN]', 'T 9652', 'TERFENADINE [VANDF]', 'SCHEMBL5152', 'TERFENADINE [MART.]', 'Lopac0_001213', 'Oprea1_343139', 'BSPBio_000216', 'TERFENADINE [WHO-DD]', 'MLS001148415', 'DivK1c_001011', 'SPBio_002155', 'BPBio1_000238', 'GTPL2608', 'HMS503K03', 'KBio1_001011', 'MDL-991', 'TERFENADINE [EP IMPURITY]', 'NINDS_001011', 'HMS1568K18', 'HMS2089I14', 'HMS2093I11', 'HMS2095K18', 'HMS2231N07', 'HMS3263D08', 'HMS3373J07', 'HMS3712K18', 'Pharmakon1600-01503708', 'TERFENADINE [EP MONOGRAPH]', 'HY-B1193', 'Tox21_110295', 'Tox21_110296', 'Tox21_501213', 'AC-928', 'BDBM50017376', 'NSC665802', 'NSC758627', 's4353', 'AKOS015962091', 'Tox21_110295_1', 'CCG-205287', 'CS-4800', 'DB00342', 'LP01213', 'NSC 665802', 'NSC 758627', 'SDCCGSBI-0051180.P004', '1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butan-1-ol', '1-[4-(1,1-dimethylethyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol', 'IDI1_001011', 'NCGC00016064-03', 'NCGC00016064-05', 'NCGC00016064-08', 'NCGC00016064-09', 'NCGC00016064-12', 'NCGC00016064-19', 'NCGC00089746-02', 'NCGC00089746-03', 'NCGC00089746-04', 'NCGC00261898-01', '( inverted exclamation markA)-Terfenadine', 'AC-15791', 'AS-75636', 'BT166253', 'NCI60_022784', 'SBI-0051180.P003', 'AB00052367', 'EU-0101213', 'FT-0630637', 'NS00006817', 'SW196677-3', 'T3977', 'BIM-0051180.0001', 'C07463', 'D00521', 'D82079', 'AB00052367-16', 'AB00052367_17', 'AB00052367_18', 'A828247', 'EN300-22527913', 'L000888', 'Q417909', '( inverted exclamation markA)-Terfenadine;MDL-991', 'SR-01000000104-2', 'SR-01000000104-4', 'SR-01000000104-7', 'BRD-A06352418-001-03-6', 'BRD-A06352418-001-15-0', 'Terfenadine, European Pharmacopoeia (EP) Reference Standard', 'Terfenadine, United States Pharmacopeia (USP) Reference Standard', '.alpha.-(p-tert-Butylphenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', '(+/-)1-(4-tert-butylphenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-ol', '(RS)-1-(4-tert-butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}-butan-1-ol', '.alpha.-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenyl-methyl)-1-piperidine butanol', '.alpha.-(4-(1,1-Dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', '?-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', '1-(4-tert-Butyl-phenyl)-4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl]-butan-1-ol', '1-(4-tert-Butylphenyl)-4-(4-[hydroxy(diphenyl)methyl]-1-piperidinyl)-1-butanol #', '1-(4-tert-butylphenyl)-4-[4-[hydroxy-di(phenyl)methyl]piperidin-1-yl]butan-1-ol', 'a-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', 'alpha-[4-(1,1-Dmethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', '1-(4-tert-Butyl-phenyl)-4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl]-butan-1-ol(Terfenadine)', '(-)-Terfenadine', 'DB-051821', '( inverted exclamation markA)-Terfenadine;MDL-9918', '(±)-Terfenadine; MDL-991', 'terfenadine', 'Terfenadine', '50679-08-8']"	471.31373	6.226960000000008	positive	mcebio	pluskal_mce_1D3_E2_id
SOJUSNIBPPMLCC-UHFFFAOYSA-N	SOJUSNIBPPMLCC	Nc1ncc2C(=O)CC(c3ccco3)Cc2n1	Nc1ncc2C(=O)CC(c3ccco3)Cc2n1	299442-43-6	['299442-43-6', 'NKY80', '2-Amino-7-furan-2-yl-7,8-dihydro-6H-quinazolin-5-one', 'NKY 80', '2-amino-7-(2-furyl)-7,8-dihydroquinazolin-5(6H)-one', 'NKY-80', 'Adenylyl Cyclase Type V Inhibitor, NKY80', 'MLS000061319', '2-amino-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one', '2-Amino-7-(2-furanyl)-7,8-dihydro-5(6H)-quinazolinone', '2-amino-7-(furan-2-yl)-5,6,7,8-tetrahydroquinazolin-5-one', '2-amino-7-(2-furyl)-7,8-dihydro-5(6H)-quinazolinone', '2-amino-7-(furan-2-yl)-7,8-dihydroquinazolin-5(6H)-one', 'SMR000070575', 'adenylyl cyclase type V Inhibitor', 'Oprea1_089733', 'Oprea1_144808', 'GTPL5233', 'SCHEMBL6045417', 'CHEMBL1456284', 'BDBM95032', 'cid_2772368', '5(6H)-Quinazolinone, 2-amino-7-(2-furanyl)-7,8-dihydro-', 'DTXSID101214613', 'HMS1672K18', 'HMS2349F13', 'CCG-16635', 'MFCD02026323', 'STK028106', 'AKOS000301518', 'AKOS016042252', 'NKY80, >=98% (HPLC)', 'LS-01767', 'HY-103195', 'CS-0025286', 'SR-01000433245', 'J-017706', 'SR-01000433245-1', 'Q27087944', '2-amino-7-(2-furyl)-7,8-dihydro-6H-quinazolin-5-one', '2-amino-7-(2-furanyl)-7,8-dihydro-6H-quinazolin-5-one', '2-azanyl-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one', 'ALBB-004836', '299442-43-6', 'NKY80', '299442-43-6']	229.085127	1.01976	positive	mcebio	pluskal_mce_1D3_E3_id
ZADWXFSZEAPBJS-UHFFFAOYSA-N	ZADWXFSZEAPBJS	Cn1cc(CC(N)C(=O)O)c2ccccc21	Cn1cc(CC(N)C(=O)O)c2ccccc21	1-Methyl-DL-tryptophan	['1-Methyl-DL-tryptophan', '26988-72-7', '1-Methyltryptophan', '2-Amino-3-(1-methyl-1H-indol-3-yl)propanoic acid', '(Rac)-Indoximod', '2-amino-3-(1-methylindol-3-yl)propanoic acid', 'N-methyl-DL-tryptophan', 'CHEBI:72821', '1-methyl-tryptophan', 'MFCD00005803', 'tryptophan, 1-methyl-', 'DL-1-Methyltryptophan', '1-MT', 'MFCD00274271', 'MFCD00467133', 'NSC-77678', 'EINECS 248-157-6', 'dl-1-methyl-tryptophan', '1-Methyltryptophan, 1', 'ARBRIN,(L)', 'DL-Tryptophan, 1-methyl-', 'SCHEMBL19992', '(Rac)-NLG-8189', 'CHEMBL513172', 'GTPL4694', '1-Methyl-DL-tryptophan, 97%', 'SCHEMBL14202956', 'Tryptophan, 1-methyl- (9CI)', 'BDBM21973', 'DTXSID601314131', 'BCP08015', 'BCP08016', 'NSC77678', '1-mT & ddI & d4T & PMPA', 'BBL101202', 'NSC721300', 'STL554998', 'AKOS005257075', 'Tryptophan, 1-methyl-, DL- (8CI)', 'AB91903', 'NSC 721300', 'NSC-721300', 'SB16903', 'MS-20182', 'SY035194', 'SY110594', '1-Methyl-DL-tryptophan;(Rac)-NLG-8189', 'DB-019267', 'HY-133897', 'CS-0135010', 'J-016640', 'Q4545793', 'Z1508915638', 'racemic 2-amino-3-(1-methyl-1H-indol-3-yl)-propanoic acid', 'FT-0638657', 'FT-0695121', 'FT-0698004', '1-Methyl-DL-tryptophan; (Rac)-NLG-8189', '1-Methyl-DL-tryptophan', '(Rac)-Indoximod', '26988-72-7']	218.105528	0.6495699999999995	missing	mcebio	pluskal_mce_1D3_E3_id
XMHIUKTWLZUKEX-UHFFFAOYSA-N	XMHIUKTWLZUKEX	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	HEXACOSANOIC ACID	['HEXACOSANOIC ACID', 'Cerotic acid', '506-46-7', 'Ceratinic acid', 'Ceric acid', 'Cerinic acid', 'Hexacosanic acid', 'Cerylic acid', 'n-Hexacosanoic acid', 'Cerotinic acid', 'Hexacosanoic--d4 Acid', 'D42CQN6P36', 'C26:0', 'CHEBI:31009', 'NSC4205', 'cerate', 'ceratinate', 'cerinate', 'NSC-4205', 'n-hexacosanoate', 'MFCD00002811', 'FA 26:0', 'FA(26:0)', 'UNII-D42CQN6P36', 'Hexacosansaeure', 'hexacosoic acid', 'hexaeicosanoic acid', 'NSC 4205', 'EINECS 208-040-2', 'CINNAMYLTIGLATE', 'Ceratinic acid; Ceric acid', 'Cerotic acid (6CI,7CI)', 'hexacosanoate (n-C26:0)', 'CEROTIC ACID [INCI]', 'SCHEMBL134632', 'CHEMBL464787', 'Hexacosanoic acid (8CI,9CI)', 'CH3-[CH2]24-COOH', 'DTXSID7075050', 'n-C26:0', 'LMFA01010026', 'Hexacosanoic acid, analytical standard', 'AKOS015892942', 'AS-47827', 'Hexacosanoic acid, >=95% (capillary GC)', 'HY-113301', 'CS-0059548', 'FT-0623561', 'Hexacosanoic acid, technical, >=90% (GC)', 'NS00013439', 'C21931', 'F16302', 'A828220', 'Q903348', 'Hexacosanoic acid 100 microg/mL in Dichloromethane', 'D1350C66-1C64-4B94-A33A-412D70EF327D', '7PO', '1194984-85-4', 'DB-008615', 'HEXACOSANOIC ACID', 'Hexacosanoic acid', '506-46-7']	396.396731	9.4533	missing	mcebio	pluskal_mce_1D3_E3_id
ULYONBAOIMCNEH-HNNXBMFYSA-N	ULYONBAOIMCNEH	COc1c(C2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1	COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1	Flindokalner	['Flindokalner', '187523-35-9', 'MaxiPost', 'BMS-204352', 'BMS 204352', '(3S)-3-(5-Chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one', '(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one', 'J57O328W4W', 'Maxipost (TN)', '2H-Indol-2-one, 3-(5-chloro-2-methoxyphenyl)-3-fluoro-1,3-dihydro-6-(trifluoromethyl)-, (3S)-', '2H-Indol-2-one,3-(5-chloro-2-methoxyphenyl)-3-fluoro-1,3-dihydro-6-(trifluoromethyl)-, (3S)-', 'BMS-204352-01', '(s)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indolin-2-one', 'Flindokalner [USAN:INN]', '(S)-3-(5-Chloro-2-methoxy-phenyl)-3-fluoro-6-trifluoromethyl-1,3-dihydro-indol-2-one', 'Bms204352', 'Flindokalner (USAN/INN)', '(+)-MAXIPOST', 'UNII-J57O328W4W', 'Flindokalner [USAN]', 'FLINDOKALNER [INN]', '(S)-II', 'CHEMBL266510', 'GTPL2307', 'SCHEMBL4877314', 'DTXSID70870176', 'BDBM50426567', 'AKOS024458430', 'SB19641', 'MS-25672', 'HY-108584', 'CS-0029243', '(S)-(+)-BMS 204352', 'D04192', 'E98786', 'BMS 204352, >=98% (HPLC)', 'Q27077683', '(S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-indolin-2-one', '(3S)-3-(5-Chloro-2-methoxyphenyl)-3-fluoro-1,3-dihydro-6-(trifluoromethyl)-2H-Indol-2-one', 'Flindokalner', 'Flindokalner', '187523-35-9']	359.033619	3.525450000000002	negative	mcebio	pluskal_mce_1D3_E3_id
KIALCSMRIHRFPL-UHFFFAOYSA-N	KIALCSMRIHRFPL	O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1	O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1	890764-36-0	['890764-36-0', 'VU 29', 'VU-29', 'N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-nitrobenzamide', 'DPAP', 'N-(2,5-DIPHENYLPYRAZOL-3-YL)-4-NITROBENZAMIDE', 'VU29', '4-nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide', 'CHEMBL411221', 'N-(1,3-Diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide', 'VU29;VU 29;DPAP', 'GTPL6403', 'SCHEMBL1821818', 'DTXSID60469437', 'KIALCSMRIHRFPL-UHFFFAOYSA-N', 'BCP27694', 'EX-A4560', 'BDBM50187615', 'HB0642', 'AKOS005266482', 'AKOS040745416', 'ES-0027', 'NCGC00370929-02', 'HY-107508', 'CS-0028668', 'N-[2,5-di(phenyl)pyrazol-3-yl]-4-nitrobenzamide', 'N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-nitro-benzamide', 'Q27089198', 'FT-0704727', '890764-36-0', 'VU-29', '890764-36-0']	384.12224	3.3138400000000017	both	mcebio	pluskal_mce_1D3_E3_id
PMATZTZNYRCHOR-CGLBZJNRSA-N	PMATZTZNYRCHOR	CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C	C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C	cyclosporin A	['cyclosporin A', 'Ciclosporin', 'cyclosporine', 'Cyclosporin', '59865-13-3', 'Sandimmune', 'Cyclosporine A', 'Neoral', 'Sandimmun', 'Ramihyphin A', 'Ciclosporine', 'Equoral', 'Gengraf', 'Neoplanta', 'Sang-35', 'Ciclosporinum', 'Sandimmun Neoral', 'Zinograf ME', 'Ciclosporina', 'Consupren', 'Mitogard', 'Optimmune', 'Ciclosporin A', 'Restasis', 'NeuroSTAT', 'Atopica', 'Antibiotic S 7481F1', 'Ciclosporin [INN]', 'SangCyA', 'CSA', 'Cyclosporine microemulsion', 'MFCD00274558', '83HN0GTJ6D', 'SDZ-OXL-400', 'MLS001333756', 'CHEBI:4031', 'ANTIBIOTIC S-7481F1', 'DTXSID0020365', 'S-Neoral', 'Cipol N', 'Sigmasporin Microoral', 'NSC-290193', 'OL-27-400', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', 'SDZ-OXL 400', 'DTXCID00365', 'OL 27-400', 'Abrammune', 'Imusporin', 'Seciera', 'Vekacia', 'Papilock Mini', 'Arpimune ME', 'Sandimmune Neoral', 'Ciclosporina Germed', 'Cyclosporine;Ciclosporin', '(R-(R*,R*-(E)))-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)', 'CYA', 'Cyclo(((E)-(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-octenoyl)-L-2-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl)', 'SMR000058578', 'Cicloral (antibiotic)', 'Cyclosporine [USAN]', 'Debio088', 'Sang 35', 'Cyclosporine [USAN:USP]', 'UNII-83HN0GTJ6D', 'Ciclosporine [INN-French]', 'Ciclosporinum [INN-Latin]', 'Ciclosporina [INN-Spanish]', 'Cyclospori', 'Sigmasporin', 'Cyclokat', 'Ikervis', 'Papilock', 'Pulminiq', 'Zyclorin', 'CicloMulsion', 'Ciclosporin;', 'CCRIS 1590', 'Ciclosporin DT', 'Consupren S', 'NSC290193', 'Modusik-A', 'HSDB 6881', '1cyn', '2wfj', '4jjm', 'Cipol-N', 'NCGC00016890-01', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,2', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', '(R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)', 'Cyclo[[(E)-(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-octenoyl]-L-2-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl]', 'DRG-0275', 'Prestwick_731', 'CAS-59865-13-3', 'CEQUA', 'VERKAZIA', 'VEVYE', 'NSC 290193', 'CsA & IFN.alpha.', '1c5f', '2z6w', 'S 7481F1', 'Cyclosporine manufacturer', 'Prestwick2_000435', 'Prestwick3_000435', 'CICLOSPORIN [JAN]', 'CHEMBL160', 'Sang-2000', 'CYCLOSPORINE [HSDB]', 'CYCLOSPORINE [IARC]', 'CYCLOSPORIN A [MI]', 'SCHEMBL3491', 'SCHEMBL4442', 'CICLOSPORIN [MART.]', 'CYCLOSPORINE [VANDF]', 'Nova-22007', 'BSPBio_000450', 'CICLOSPORIN [WHO-DD]', 'CICLOSPORIN [WHO-IP]', 'Cyclosporin A & IFN.alpha.', 'MLS000028376', 'MLS002153454', 'MLS002207033', 'CYCLOSPORINE [USP-RS]', 'BPBio1_000496', 'GTPL1024', 'CHEBI:92233', 'ATH-002', 'CYCLOSPORINE [GREEN BOOK]', 'OLO-400', 'CB-01-09 MMX', 'PMATZTZNYRCHOR-CGLBZJNRSA-N', 'CICLOSPORIN [EP MONOGRAPH]', 'CYCLOSPORINE [ORANGE BOOK]', 'HMS1569G12', 'HMS2089A09', 'HMS2096G12', 'HMS2230M14', 'HMS3713G12', 'CYCLOSPORINE [USP IMPURITY]', '1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]', '30-Ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone', '30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', '30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', 'Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)', 'EX-A4110', 'HY-B0579', 'CYCLOSPORINE [USP MONOGRAPH]', 'Tox21_110667', 'Tox21_301849', 'BDBM50022815', 'CICLOSPORINUM [WHO-IP LATIN]', 'DE-076', 'ST-603', 'Cyclosporin A, >=98.5% (TLC)', 'AKOS015969287', 'AKOS015994720', 'Tox21_110667_1', 'CCG-208184', 'DB00091', 'KS-1257', 'SDCCGSBI-0050230.P004', 'NCGC00093704-12', 'NCGC00164258-01', 'NCGC00164258-02', 'NCGC00164258-03', 'NCGC00255232-01', 'BC164336', 'BP-28432', 'Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)', 'OL-27400', 'SBI-0050230.P003', 'C2408', 'M01532', 'A832514', 'Cyclosporin A, VETRANAL(TM), analytical standard', 'Q367700', 'SR-01000780563', 'Q-200913', 'SR-01000780563-3', 'BRD-K03222093-001-01-8', 'BRD-K13533483-001-03-0', 'Ciclosporin, European Pharmacopoeia (EP) Reference Standard', 'Cyclosporin A, from Tolypocladium inflatum, >=95% (HPLC), solid', 'Cyclosporine, United States Pharmacopeia (USP) Reference Standard', 'Ciclosporin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Cyclosporin A, from Tolypocladium inflatum, BioReagent, for molecular biology, >=95%', 'Cyclosporine, Pharmaceutical Secondary Standard; Certified Reference Material', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-((1R,2R,E)-1-hydroxy-2-methylhex-4-en-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-pent-3-enyl]-3,6,9,18,24-pentaisobutyl-21-isopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32', '(R-(R*,R*-(E)))-CYCLIC(L-ALANYL-D-ALANYL-N-METHYL-L-LEUCYL-N-METHYL-L-LEUCYL-N-METHYL-L-VALYL-3-HYDROXY-N,4-DIMETHYL-L-2-AMINO-6-OCTENOYL-L-.ALPHA.-AMINOBUTYRYL-N-METHYLGLYCYL-N-METHYL-L-LEUCYL-L-VALYL-N-METHYL-L-LEUCYL)', '104250-72-8', '30-Ethyl-33-((E)-1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone', 'Ciclosporin (Ciclosporin A)', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19', 'Cyclosporine; Ciclosporin; CsA', 'cyclosporin A', 'Cyclosporin A', '59865-13-3']	1201.841368	3.269000000000005	positive	mcebio	pluskal_mce_1D3_E3_id
BBFQZRXNYIEMAW-UHFFFAOYSA-N	BBFQZRXNYIEMAW	COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4	COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4	Aristolochic acid	['Aristolochic acid', 'Aristolochic acid A', '313-67-7', 'Aristolochic acid I', 'Tardolyt', 'Aristolochin', 'Aristolochic acid-I', 'Birthwort', 'ARISTOLOCHINE', 'TR 1736', 'Aristolochiazaeure', 'NSC-50413', 'Aristolochic acid 1', '8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid', 'CCRIS 1544', 'NSC11926', 'EINECS 206-238-3', '3,4-Methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid', 'NSC 11926', 'NSC 50413', 'UNII-94218WFP5T', 'BRN 0345159', 'CHEBI:2825', 'ARISTOLOCHIA A', '8-Methoxy-6-nitrophenanthol (3,4-d) 1,3-dioxole-5-carboxylic acid', '94218WFP5T', 'NSC50413', 'NSC-11926', '8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid', 'Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-', 'CHEMBL93353', 'MLS002702976', 'Aristolochic acid I;TR 1736', 'DTXSID0040969', '8-Methoxy-3,4-methylendioxxy-10-nitro-1-phenanthrencarbonsaeure', '8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid', '8-methoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid', 'Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-', 'MFCD00004996', 'TR-1736', '2-Naphthyl Pyrovalerone-d8 Hydrochloride', '1246815-48-4', 'ARISTOLOCHIC ACID (IARC)', 'ARISTOLOCHIC ACID [IARC]', 'C17H11NO7', '8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid', 'SMR001562128', 'SR-05000002369', 'ARISTOLOCHIC ACID, PLANTS CONTAINING (IARC)', 'ARISTOLOCHIC ACID, PLANTS CONTAINING [IARC]', 'Aristolochia', 'Phenanthro[3,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-', '8-methoxy-6-nitrophenanthro(3,4-d)(1,3)dioxole-5-carboxylic acid', 'AristolochicacidA', 'aris-tolochic acid', 'GOQ', 'Aristolochic-acid-A', 'Spectrum_001156', 'SpecPlus_000448', 'Spectrum2_000822', 'Spectrum3_001114', 'Spectrum4_001952', 'Spectrum5_000729', 'Aristolochic acid A,(S)', 'NCIMech_000812', 'Aristolochic acid I, powder', 'BSPBio_001440', 'BSPBio_002848', 'KBioGR_000160', 'KBioGR_002387', 'KBioSS_000160', 'KBioSS_001636', 'MLS002695974', 'DivK1c_006544', 'SCHEMBL166284', 'SPECTRUM1502233', 'SPBio_000743', 'ARISTOLOCHIC ACID [MI]', 'DTXCID8020969', 'GTPL12438', 'KBio1_001488', 'KBio2_000160', 'KBio2_001636', 'KBio2_002728', 'KBio2_004204', 'KBio2_005296', 'KBio2_006772', 'KBio3_000319', 'KBio3_000320', 'KBio3_002068', 'Bio1_000418', 'Bio1_000907', 'Bio1_001396', 'Bio2_000160', 'Bio2_000640', 'HMS1361H22', 'HMS1791H22', 'HMS1989H22', 'HMS3402H22', 'ARISTOLOCHIC ACID [WHO-DD]', 'HY-N0510', 'TNP00273', '8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid', 'BDBM50306855', 'CCG-35796', 'CCG-36162', 's9193', 'Mixture of Aristolochic Acid A and B', 'AKOS015896751', 'IDI1_033910', 'NCGC00017334-01', 'NCGC00017334-02', 'NCGC00017334-03', 'NCGC00017334-04', 'NCGC00017334-05', 'NCGC00017334-06', 'NCGC00017334-07', 'NCGC00095981-01', 'NCGC00095981-02', 'NCGC00095981-03', 'NCGC00095981-04', 'NCGC00095981-05', '1ST40180', 'AC-34489', 'BS-16911', 'NCI60_000460', 'XA167153', 'DB-048017', 'CS-0009050', 'NS00003942', 'C08469', 'Q-100394', 'SR-05000002369-2', 'SR-05000002369-3', 'Q21099362', 'Aristolochia, European Pharmacopoeia (EP) Reference Standard', '8-Methoxy-6-nitro-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid', 'Aristolochic acid I, European Pharmacopoeia (EP) Reference Standard', '8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid #', 'Phenanthro[3,4-d]-1,3-dioxole-5-carbocylic acid, 8-methoxy-6-nitro-', '8-METHOXY-6-NITROPHENANTHROL(3,4-D)-1,3-DIOXIDE-5-CARBOXYLIC ACID', '10190-99-5', 'FT-0602867', 'Aristolochic acid I; TR 1736', 'Aristolochic acid', 'Aristolochic acid A', '313-67-7']	341.053552	0.6573099999999998	positive	mcebio	pluskal_mce_1D3_E3_id
PAZJSJFMUHDSTF-UHFFFAOYSA-N	PAZJSJFMUHDSTF	C=CCc1ccccc1OCC(O)CNC(C)C	C=CCc1ccccc1OCC(O)CNC(C)C	alprenolol	['alprenolol', '13655-52-2', 'Alpheprol', 'Alfeprol', 'Alprenololum', 'Alfeprol [Russian]', 'Alprenololum [INN-Latin]', '1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol', '(RS)-Alprenolol;dl-Alprenolol', '1-(2-Allylphenoxy)-3-isopropylamino-2-propanol', 'Alprenolol (INN)', '2-Propanol, 1-(o-allylphenoxy)-3-(isopropylamino)-', '2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyl)phenoxy]-', '1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol', 'S-(-)-ALPRENOLOL', '(-)-1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol', 'CHEMBL266195', '122259-67-0', 'DTXSID0045127', 'C15H23NO2', 'CHEBI:51211', '2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyl)phenoxy)-', '877K5MQ27W', 'NSC-759561', 'NCGC00015099-05', 'ALPRENOLOL [INN]', 'Alprenolol [INN:BAN]', 'DTXCID8025127', '{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine', '(RS)-Alprenolol', 'CAS-13655-52-2', 'EINECS 237-140-9', 'Aprenololo', 'Atenenol', 'UNII-877K5MQ27W', 'Alprenolol?', 'Spectrum_000168', 'ALPRENOLOL [MI]', 'Prestwick0_000250', 'Prestwick1_000250', 'Prestwick2_000250', 'Prestwick3_000250', 'Spectrum2_001814', 'Spectrum3_001066', 'Spectrum4_001216', 'Spectrum5_001414', 'ALPRENOLOL,(+)', 'ALPRENOLOL,(-)', 'ALPRENOLOL [MART.]', 'ALPRENOLOL [WHO-DD]', 'Lopac0_000152', 'Oprea1_368995', 'SCHEMBL34636', 'BSPBio_000040', 'BSPBio_002652', 'GTPL563', 'KBioGR_001652', 'KBioSS_000648', '1-(isopropylamino)-3-(2-allylphenoxy)-2-propanol', 'DivK1c_000015', 'SPBio_001827', 'SPBio_002259', 'BPBio1_000044', '(RS)-Alprenolol; dl-Alprenolol', 'BDBM25764', 'KBio1_000015', 'KBio2_000648', 'KBio2_003216', 'KBio2_005784', 'KBio3_001872', 'NINDS_000015', '1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol', 'HMS2089G06', 'BCP29423', 'HY-B1517', 'Tox21_110084', 'MFCD00242735', 'AKOS016376219', 'Tox21_110084_1', 'CCG-204247', 'CS-5734', 'DB00866', 'NSC 759561', 'SDCCGSBI-0050140.P004', 'IDI1_000015', 'NCGC00015099-03', 'NCGC00015099-04', 'NCGC00015099-06', 'NCGC00015099-08', 'NCGC00015099-09', 'NCGC00015099-11', 'NCGC00015099-12', 'NCGC00015099-16', 'NCGC00089741-02', 'NCGC00089741-03', 'NCGC00089741-04', 'MS-23533', 'SBI-0050140.P003', 'AB00053431', 'NS00008745', 'D07156', 'F85411', 'AB00053431-13', 'AB00053431_14', 'A903070', 'L000961', 'Q201370', '1-(2-Allylphenoxy)-3-(isopropylamino)-2-propanol #', 'BRD-A00993607-003-05-5', 'BRD-A00993607-003-15-4', '(RS)-1-(2-allylphenoxy)-3-(isopropylamino)propan-2-ol', '1-[2-(prop-2-en-1-yl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol', '2-PROPANOL, 1-((1-METHYLETHYL)AMINO)-3-)2-(2-PROPENYL)PHENOXY)-', '2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propen-1-yl)phenoxy]-', '13707-88-5', 'Alprenolol (hydrochloride)', 'Alprenolol hydrochloride', 'Alprenolol HCl', 'Apllobal', 'Dimacor', 'Gubernal', 'Regletin', 'Aptine', 'Yobir', 'Aptol duriles', '1-(2-allylphenoxy)-3-(isopropylamino)propan-2-ol hydrochloride', '1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol hydrochloride', 'H 56/28', 'Alprenolol hydrochloride, (S)-', 'Dl-alprenolol chloride', '1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride', 'MFCD00069212', '2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyl)phenoxy)-, hydrochloride', 'MLS000028519', '2502C2OIRK', 'Aptin', 'Betaptin', 'SMR000058297', 'Elpert', 'Alprenol hydrochloride', '15132-12-4', '(RS)-Alprenolol hydrochloride;dl-Alprenolol hydrochloride', 'CHEBI:31191', 'CCRIS 1051', 'SR-01000003099', 'EINECS 237-244-4', 'Alprenolol hydrochloride [USAN:JAN]', 'C15H23NO2.HCl', 'UNII-2502C2OIRK', 'Regletin (TN)', 'Prestwick_678', '2-Propanol, 1-(o-allylphenoxy)-3-(isopropylamino)-, hydrochloride', 'Opera_ID_1440', '2-Propanol, 1-((1-methylethyl)-amino)-3-(2-(2-propenyl)phenoxy)-, hydrochloride', 'MLS002222241', 'SCHEMBL349100', 'SPECTRUM2300166', 'CHEMBL1256179', 'HY-B1517A', 'DTXSID20929704', 'HMS1568B22', 'Pharmakon1600-02300166', 'BCP29402', 'EX-A2945', 'Tox21_500152', 'ALPRENOLOL HYDROCHLORIDE [MI]', 'CCG-39610', 'HB1734', 'NSC759561', 's5802', 'ALPRENOLOL HYDROCHLORIDE [JAN]', '1-[(1-Methylethyl)amino]-3-[2-(2-propenyl)phenoxy]-2-propanol hydrochloride', 'AKOS015916291', 'Alprenolol hydrochloride (JP17/USAN)', 'ALPRENOLOL HYDROCHLORIDE [USAN]', 'CS-5735', 'DS-6466', 'LP00152', '(+/-)-ALPRENOLOL HYDROCHLORIDE', 'ALPRENOLOL HYDROCHLORIDE [MART.]', 'ALPRENOLOL HYDROCHLORIDE [WHO-DD]', 'NCGC00093642-01', 'NCGC00093642-02', 'NCGC00093642-03', 'NCGC00093642-04', 'NCGC00260837-01', 'EU-0100152', 'FT-0747628', 'ALPRENOLOL HYDROCHLORIDE [EP IMPURITY]', 'A 8676', 'ALPRENOLOL HYDROCHLORIDE [EP MONOGRAPH]', 'BIM-0050140.0001', 'C72492', 'D01182', 'H-56/28', 'J-006959', 'SR-01000003099-2', 'SR-01000003099-4', 'SR-01000003099-7', 'Q27114201', '1-(2-Allylphenoxy)-3-(isopropylamino)propan-2-ol HCl', '1-(ortho-Allylphenoxy)-3-(Isopropylamino)-2-Propanol Hydrochloride', 'dextro-1-(o-Allylphenoxy)-3-isopropylamino-2-propanol hydrochloride', 'Alprenolol HCl;(RS)-Alprenolol hydrochloride; dl-Alprenolol hydrochloride', 'Alprenolol hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-[(1-Methylethyl)amino]-3-[2-(2-pr openyl)phenoxy]-2-propanol hydrochloride', '1-[(1-Methylethyl)amino]-3-[2-(2-propenyl)-phenoxy]-2-propanol hydrochloride', '1-[(1-methylethyl)amino]-3-[2-(2-propenyl)phenoxy]-2-propanolhydrochloride', '2-PROPANOL, 1-((1-METHYLETHYL)AMINO)-3-(2-(2-PROPEN-1-YL)PHENOXY)-, HYDROCHLORIDE (1:1)', '(RS)-Alprenolol hydrochloride; dl-Alprenolol hydrochloride', 'alprenolol', 'Alprenolol (hydrochloride)', '13707-88-5']	249.172879	1.6356800000000002	positive	mcebio	pluskal_mce_1D3_E3_id
LOUPRKONTZGTKE-LHHVKLHASA-N	LOUPRKONTZGTKE	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1c2cc(OC)ccc2ncc1	quinidine	"['quinidine', '56-54-2', '(+)-Quinidine', 'Conquinine', 'Pitayine', 'Chinidin', 'Conchinin', '(8R,9S)-Quinidine', 'beta-Quinine', 'Quinidex', ""(9S)-6'-Methoxycinchonan-9-ol"", 'Kinidin', 'Conchinine', 'Cin-Quin', 'beta-Quinidine', 'chinidinum', 'quinidina', 'Quinicardine', 'Quinora', '(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 6'-methoxy-, (9S)-"", 'Chinidine', 'CHEBI:28593', 'alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol', '.beta.-Quinidine', 'UNII-ITX08688JL', 'Quinaglute', 'CCRIS 672', 'Quiniduran', 'Auriquin', 'HSDB 225', 'ITX08688JL', 'DTXSID4023549', 'Quinidine sulfate', 'NCI-C56246', 'EINECS 200-279-0', '6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', 'CHEMBL1294', 'Quinact', '(1S)-(6-Methoxyquinolin-4-yl)((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', 'DTXCID70819883', 'MFCD00135581', 'alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol (9S)-', '(9S)-6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', '(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol', ""(3'.alpha., 9S)-6'-Methoxycinchonan-9-ol"", 'QUINIDINE (MART.)', 'QUINIDINE [MART.]', '(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol', 'TCMDC-131239', '(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol', '(S)-(6-methoxyquinolin-4-yl)((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol', 'CAS-56-54-2', 'Chinidin [German]', '(S)-((2S,4S,5R)-5-ETHENYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(6-METHOXYQUINOLIN-4-YL)METHANOL', 'SMR000857275', 'Quinidine [BAN:NF]', 'Quinindine', ""(8R,9S)-6'-Methoxycinchonan-9-ol"", '(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo(2.2.2)oct-2-yl)-methanol', '(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol', 'Quinidine anhydrous', 'NCGC00159499-02', 'QDN', 'Quinidine, anhydrous', 'NSC10004', 'Quinidine (>85%)', 'QUINIDINE [MI]', 'QUINIDINE [HSDB]', 'Prestwick3_000280', 'QUINIDINE [VANDF]', 'bmse000511', 'Epitope ID:141803', 'QUINIDINE [WHO-DD]', 'SCHEMBL15943', 'BSPBio_000160', 'MLS001335913', 'MLS001335914', 'MLS002548869', 'BPBio1_000176', 'GTPL2342', 'SCHEMBL17537608', 'LOUPRKONTZGTKE-LHHVKLHASA-N', 'HMS2234L10', 'HMS3259O09', 'NCI-C56426', 'HY-B1751', 'Tox21_111720', 'Tox21_201110', '6-methoxy--(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', 'BDBM50121975', 'AKOS015920101', 'Tox21_111720_1', 'CCG-256507', 'CS-7812', 'DB00908', 'NC00478', 'SDCCGMLS-0066600.P001', 'NCGC00091231-01', 'NCGC00091231-02', 'NCGC00091231-03', 'NCGC00091231-04', 'NCGC00091231-18', 'NCGC00091231-29', 'NCGC00258662-01', 'AS-30538', 'QUININE SULFATE IMPURITY A [WHO-IP]', 'AB00514657', 'NS00098768', 'QUININE BISULFATE IMPURITY A [WHO-IP]', 'EN300-305202', 'AB01562940_01', 'QUININE SULFATE IMPURITY A [EP IMPURITY]', ""CINCHONAN-9-0L, 6'-METHOXY-, (95)-"", 'Q412496', 'W-109256', 'BRD-K59632282-052-01-5', 'BRD-K59632282-052-02-3', 'BRD-K70799801-311-02-7', 'Quinidine (may contain up to 15% of dihydroquinidine)', 'QUININE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', 'Quinidine, crystallized, >=98.0% (dried material, NT)', 'Z1741976976', 'QUININE BISULFATE HEPTAHYDRATE IMPURITY A [WHO-IP]', ""6'-METHOXY-ALPHA-(5-VINYL-2-QUINUCLIDINYL)-4-QUINOLINEMETHONOL"", 'Quinalan', 'Quinatime', 'ACT09863', '6151-40-2', 'Quinidine hydrochloride monohydrate', 'Quinidine, monohydrochloride, monohydrate', 'Z1PDY5DB92', ""Cinchonan-9-ol, 6'-methoxy-, hydrochloride, hydrate (1:1:1), (9S)-"", ""Cinchonan-9-ol, 6'-methoxy-, monohydrochloride, monohydrate, (9S)-"", '(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrochloride', 'SMR000875291', 'UNII-Z1PDY5DB92', 'Quinidinehydrochloridehydrate', 'MLS001333607', 'MLS001333608', 'MLS002154251', 'Quinidine hydrochloride hydrate', 'SCHEMBL1694760', 'CHEMBL1435413', 'DTXSID30977074', 'HY-B1302', 'Quinidine Hydrochloride, Monohydrate', 's4681', 'AKOS025394776', 'CCG-220280', 'CS-8213', 'NCGC00180978-01', 'MS-26192', ""6'-Methoxycinchonan-9-ol hydrochloride monohydrate"", 'Quinidine hydrochloride monohydrate, technical grade', 'Q27294879', '(S)-(6-methoxyquinolin-4-yl)((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol hydrochloride hydrate', 'quinidine', 'Quinidine hydrochloride monohydrate', '6151-40-2']"	324.183778	2.22766	positive	mcebio	pluskal_mce_1D3_E3_id
WMWTYOKRWGGJOA-CENSZEJFSA-N	WMWTYOKRWGGJOA	CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	FLUTICASONE PROPIONATE	['FLUTICASONE PROPIONATE', '80474-14-2', 'Flovent', 'Cutivate', 'Flixotide', 'Flonase', 'Flixonase', 'Flovent HFA', 'Flusonal', 'Fluspiral', 'Flunase', 'Flutide', 'atemur', 'Asmatil', 'Axotide', 'Brethal', 'Fluinol', 'Flutivate', 'Flixotide Disk', 'Flixotide Disks', 'Flovent Diskus', 'Flovent Diskus 50', 'Flixotide Inhaler', 'Flovent Diskus 100', 'Flovent Diskus 250', 'Cultivate', 'Inalacor', 'Rinosone', 'Trialona', 'Ubizol', 'Zoflut', 'Flixonase Nasal Spray', 'Flonase Aq', 'Fluticasonpropionat Allen', 'Flovent-hfa', 'CCI-18781', 'ArmonAir RespiClick', 'CCI 18781', 'Xhance', 'Fluticasone (propionate)', 'UNII-O2GMZ0LF5W', 'Fluticasone-17-propionate', 'O2GMZ0LF5W', 'cci18781', 'ArmonAir RespiClickTM', 'DTXSID8045511', 'CHEBI:31441', 'Flonase Allergy Relief', 'MFCD00866007', 'NSC-759889', 'Fluticasone propionate (Flonase, Veramyst)', 'PF-00241939', 'DTXCID801476602', 'Fluticasone propionate [USAN:USP]', 'NSC 759889', 'ADVAIR COMPONENT FLUTICASONE PROPIONATE', 'DYMISTA COMPONENT FLUTICASONE PROPIONATE', 'ADVAIR HFA COMPONENT FLUTICASONE PROPIONATE', 'FLUTICASONE PROPIONATE COMPONENT OF ADVAIR', 'FLUTICASONE PROPIONATE COMPONENT OF DYMISTA', 'LIPO-102 COMPONENT FLUTICASONE PROPIONATE', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, (6alpha,11beta,16alpha,17alpha)-S-(fluoromethyl) ester', 'FLUTICASONE PROPIONATE COMPONENT OF ADVAIR HFA', 'AIRDUO RESPICLICK COMPONENT FLUTICASONE PROPIONATE', 'FLUTICASONE PROPIONATE COMPONENT OF AIRDUO RESPICLICK', 'Fluticasone propionate (USAN:USP)', 'C25H31F3O5S', 'FLUTICASONE PROPIONATE (MART.)', 'FLUTICASONE PROPIONATE [MART.]', 'FLUTICASONE PROPIONATE (USP-RS)', 'FLUTICASONE PROPIONATE [USP-RS]', 'Fluticasone propionate [USAN]', 'FLUTICASONE PROPIONATE (EP MONOGRAPH)', 'FLUTICASONE PROPIONATE [EP MONOGRAPH]', 'FLUTICASONE PROPIONATE (USP MONOGRAPH)', 'FLUTICASONE PROPIONATE [USP MONOGRAPH]', 'Propionate, Fluticasone', 'Fluxonal', 'childrens nasal', 'Skyron', 'FlutiCare', 'Flovent Rotadisk', 'Childrens Nasopro', 'Welby Fluticasone', 'CCI-187881', 'NCGC00016943-01', 'Cutivate (TN)', '6alpha,9-difluoro-17beta-(((fluoromethyl)sulfanyl)carbonyl)-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate', '6alpha,9-difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate', 'Nasopro 24', 'allergy relief nasal', 'Flonase (TN)', 'Flovent (TN)', 'CAS-80474-14-2', 'FLOVENTDISKUS', 'FLOVENTHFA', 'fluticasone-propionate', 'FlutiCareNasal Alergy', 'childrens allergy nasal', 'CHILDRENS FLONASE', '24 Hour Allergy Nasal', 'ARMONAIR DIGIHALER', 'betr allergy relief nasal', 'Fluticasone PropionateHFA', 'Prestwick0_000997', 'Prestwick1_000997', 'Prestwick2_000997', 'Prestwick3_000997', 'leader allergy relief nasal', 'FLONASEALLERGY RELIEF', 'SCHEMBL4068', 'Fluticasone Propionate Nasal', 'CHEMBL1473', 'Kirkland Signature Aller Flo', 'BSPBio_001093', 'MLS001424085', 'S-(Fluoromethyl) 6alpha,9-difluoro-11beta,17-dihydroxy-16alpha-methyl-3-oxoandrosta-1,4-diene-17beta-carbothioate, 17-propionate', 'Fluticasone propionate- Bio-X', '24 Hour Allergy Relief nasal', 'SPBio_002984', 'Equaline Fluticasone Propionate', 'basic care allergy relief nasal', 'BPBio1_001203', 'GTPL7080', 'DG Health Allergy Relief Nasal', 'caring mill allergy relief nasal', 'Up and Up Allergy Relief Nasal', 'WMWTYOKRWGGJOA-CENSZEJFSA-N', 'Fluticasone propionate (JAN/USP)', 'FN-25', 'Good Sense 24 hour allergy nasal', 'HMS1571G15', 'HMS2051N19', 'HMS2098G15', 'HMS3413A19', 'HMS3677A19', 'HMS3715G15', 'FLUTICASONE PROPIONATE [MI]', 'Harris Teeter Allergy Relief Nasal', 'AMY38235', 'HY-B0154', 'topcare fluticasone propionate nasal', 'YMB56612', 'FLUTICASONE PROPIONATE [JAN]', 'SunMark allergy relief nasal 24 hr', 'Tox21_110698', 'AC-457', 'BDBM50354849', 'HB1091', 's1992', 'CHILDRENS FLONASEALLERGY RELIEF', 'FLUTICASONE PROPIONATE [VANDF]', 'Picnic Allergy Symptom Reliever Nasal', 'AKOS015895220', 'fluticasone propionate (glucocorticoid)', 'Tox21_110698_1', 'CCG-100981', 'CS-1986', 'DB00588', 'FLUTICASONE PROPIONATE [WHO-DD]', 'KS-1173', 'NC00231', 'health mart allergy relief nasal 24 hr', 'basic care childrens allergy relief nasal', 'DG Health childrens allergy relief nasal', 'NCGC00179308-01', 'NCGC00179308-04', 'NCGC00179308-05', 'RUGBY FLUTICASONE PROPIONATE NASAL', '[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate', 'BF160362', 'BF161262', 'caring mill childrens allergy relief nasal', 'SMR000469159', 'FLUTICASONE PROPIONATE [ORANGE BOOK]', 'AB00513992', 'good neighbor pharmacy fluticasone propionate', 'NS00069576', 'A51110', 'D01708', 'AB00513992-06', 'AB00513992_08', 'EN300-7480904', 'Fluticasone propionate - micronised pharma grade', 'Fluticasone propionate, >=98% (HPLC), powder', 'TopCare Childrens Allergy Relief Nasal 24 Hour', 'AN-584/43505443', 'SR-01000763355', 'Q-101393', 'Q8564098', 'SR-01000763355-3', 'BRD-K62310379-001-03-0', 'Fluticasone propionate 100 microg/mL in Acetonitrile', 'Fluticasone 17(2)-Carbonylsulfenic Acid 17-Propionate', 'Good Neighbor Pharmacy Childrens Fluticasone Propionate', 'Fluticasone propionate, European Pharmacopoeia (EP) Reference Standard', 'Fluticasone propionate, United States Pharmacopeia (USP) Reference Standard', 'Fluticasone Propionate, Pharmaceutical Secondary Standard; Certified Reference Material', '(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate', '(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate', '(6?,11?,16?,17?)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid fluoromethyl ester', '(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid fluoromethyl ester', '(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid S-(fluoromethyl) ester', '(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic Acid, S-(Fluoromethyl) Ester', 'ANDROSTA-1,4-DIENE-17-CARBOTHIOIC ACID, 6,9-DIFLUORO-11-HYDROXY-16-METHYL-3-OXO-17-(1-OXOPROPOXY)-, (6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-S-(FLUOROMETHYL) ESTER', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-,S-(fluoromethyl) ester, (6.alpha.,11.beta.,16.alpha.,17.alpha.)-', 'Fluticasone propionate for impurity C identification, EuropePharmacopoeia (EP) Reference Standard', 'Fluticasone propionate for impurity G identification, EuropePharmacopoeia (EP) Reference Standard', 'S-FLUOROMETHYL 6.ALPHA., 9.ALPHA.-DIFLUORO-11.BETA.-HYDROXY-16.ALPHA.-METHYL-3-OXO-17.ALPHA.-PROPIONYLOXYANDROSTA-1,4-DIENE-17.BETA-. CARBOTHIOATE', 'S-FLUOROMETHYL 6alpha, 9alpha-DIFLUORO-11beta-HYDROXY-16alpha-METHYL-3-OXO-17alpha-PROPIONYLOXYANDROSTA-1,4-DIENE-17.BETA-. CARBOTHIOATE', 'S-Fluoromethyl 6alpha,9alpha-difluoro-11beta-hydroxy-16alpha-methyl-3-oxo-17alpha-propionyloxyandrost-1,4-diene-17beta-carbothioate', 'Fluticasone Impurity B', 'FLUTICASONE PROPIONATE', 'Fluticasone (propionate)', '80474-14-2']	500.18443	4.430000000000004	both	mcebio	pluskal_mce_1D3_E3_id
HOIIHACBCFLJET-SFTDATJTSA-N	HOIIHACBCFLJET	CN1CCN2c3c(cccc31)C1CN(CCCC(=O)c3ccc(F)cc3)CCC12	CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12	lumateperone	"['lumateperone', 'ITI-722', '313368-91-1', 'Lumateperone [USAN]', 'ITI-007', '70BSQ12069', 'UNII-70BSQ12069', 'ITI007', ""1-(4-Fluorophenyl)-4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl)butan-1-one"", ""1-Butanone, 1-(4-fluorophenyl)-4-((6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido(3',4':4,5)pyrrolo(1,2,3-de)quinoxalin-8(7H)-yl)-"", '313369-37-8', 'Lumateperone(iti-007)', '1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one', '1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one', 'lumateperona', 'lumateperonum', 'ITI-722 lumateperone', 'LUMATEPERONE [MI]', 'Lumateperone (USAN/INN)', 'LUMATEPERONE [INN]', 'LUMATEPERONE [WHO-DD]', 'SCHEMBL1468226', 'CHEMBL3306803', 'HOIIHACBCFLJET-SFTDATJTSA-N', 'DTXSID201101217', 'EX-A3605', 'BDBM50556204', 'AKOS025396216', 'DB06077', 'DS-8527', 'HY-17637', 'CS-0016831', 'NS00073380', 'D11169', 'EN300-7383466', ""1-(4-fluoro-phenyl)-4-((6br,10as)-3-methyl-2,3,6b,9,10,10a-hexahydro-1h,7h-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-butan-1-one"", ""1-(4-fluorophenyl)-4-((6bR,10aS)-3-methyl-2,3,6b,7,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(9H)-yl)butan-1-one"", '1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one', ""4-((6br,10as)-3-methyl-2,3,6b,9,10,10a-hexahydro-1h,7h-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-1-(4-fluoro-phenyl)-butan-1-one"", ""4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H,7H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-1-(4-fluorophenyl)-butan-1-one"", ""4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido-[3',4':4,5]-pyrrolo[1,2,3-de]quinoxalin-8-(7H)-yl)-1-(4-fluorophenyl)-1-butanone"", ""4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl)-1-(4-fluorophenyl)-1-butanone"", '92S', 'rel-1-(4-Fluorophenyl)-4-[(6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido[3a(2),4a(2):4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-1-butanone', 'ITI 007', ""1-(4-Fluorophenyl)-4-[(6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H,7H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxaline-8-yl]butane-1-one"", ""rel-1-(4-Fluorophenyl)-4-[(6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-1-butanone"", '1187020-80-9', 'Lumateperone (tosylate)', 'lumateperone Tosylate', 'ITI-007 tosylate', 'Lumateperone tosylate [USAN]', 'JIE88N006O', '1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid', 'Lumateperone tosylate (USAN)', 'Caplyta', 'CHEMBL3233142', 'UNII-JIE88N006O', 'Caplyta (TN)', 'SCHEMBL1769664', 'ITI-007ITI-007', 'DTXSID701026210', 'LUMATEPERONE TOSYLATE [WHO-DD]', 'CS-5540', 'AC-36919', 'BL167386', 'HY-19733', 'LUMATEPERONE TOSYLATE [ORANGE BOOK]', 'D11170', 'A858354', 'Q27281520', ""1-(4-Fluoro-phenyl)-4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H,7H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-butan-1-one tosylate salt"", ""1-(4-Fluorophenyl)-4-((6bR,10aS)-3-methyl-2,3,6b,7,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(9H)-yl)butan-1-one 4-methylbenzenesulfonate"", ""1-(4-FLUOROPHENYL)-4-((6BR,10AS)-3-METHYL-2,3,6B,9,10,10A-HEXAHYDRO-1H-PYRIDO(3',4':4,5)PYRROLO(1,2,3-DE)QUINOXALIN-8(7H)-YL)BUTAN-1-ONE 4-METHYLBENZENESULFONATE (1:1)"", ""1-(4-Fluorophenyl)-4-[(6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-1-butanone 4-methylbenzenesulfonate"", ""1-BUTANONE, 1-(4-FLUOROPHENYL)-4-((6BR,10AS)-2,3,6B,9,10,10A-HEXAHYDRO-3-METHYL-1H-PYRIDO(3',4':4,5)PYRROLO(1,2,3-DE)QUINOXALIN-8(7H)-YL)-, 4-METHYLBENZENESULFONATE (1:1)"", 'ITI-007 (tosylate)', 'lumateperone', 'Lumateperone (tosylate)', '1187020-80-9']"	393.221641	3.045860000000001	positive	mcebio	pluskal_mce_1D3_E4_id
PHYFQTYBJUILEZ-IUPFWZBJSA-N	PHYFQTYBJUILEZ	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	Triolein	"['Triolein', 'GLYCERYL TRIOLEATE', 'Glycerol trioleate', '122-32-7', 'Glycerol triolein', 'Oleic triglyceride', 'Trioleoylglycerol', 'Oleic acid triglyceride', 'Olein', 'Trioleoylglyceride', 'Glycerin trioleate', 'Oleyl triglyceride', 'Raoline', 'Aldo TO', 'Glyceryl-1,2,3-trioleate', 'Olein, tri-', 'Emery 2423', 'Emery oleic acid ester 2230', 'Glycerol, tri(cis-9-octadecenoate)', 'HSDB 5594', '1,2,3-Propanetriyl trioleate', '1,2,3-tri-(9Z-octadecenoyl)-glycerol', 'Triglyceride OOO', '9-Octadecenoic acid (Z)-, 1,2,3-propanetriyl ester', 'EINECS 204-534-7', '9-Octadecenoic acid (9Z)-, 1,2,3-propanetriyl ester', 'Edenor NHTi-G', 'Kaolube 190', 'CCRIS 8687', 'sn-Glyceryl trioleate', '1,2,3-Tri(cis-9-octadecenoyl)glycerol', 'Actor LO 1', 'Kemester 1000', 'UNII-O05EC62663', 'CHEBI:53753', 'Emerest 2423', '1,2,3-Propanetriol tri(9-octandecenoate)', 'Estol 1433', 'Radia 7363', '9-Octadecenoic acid, 1,2,3-propanetriyl ester', 'TG(18:1(9Z)/18:1(9Z)/18:1(9Z))', 'O05EC62663', '1,2,3-tri-oleoyl-glycerol', ""propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-octadec-9-enoate"", 'DTXSID3026988', 'EC 204-534-7', '(9Z)9-Octadecenoic acid 1,2,3-propanetriyl ester', 'MFCD00137563', 'TRIOLEIN (USP-RS)', 'TRIOLEIN [USP-RS]', '(Z)-9-Octadecenoic acid, 1,2,3-propanetriyl ester', 'GLYCERYL TRIOLEATE (II)', 'GLYCERYL TRIOLEATE [II]', 'GLYCERYL TRIOLEATE (MART.)', 'GLYCERYL TRIOLEATE [MART.]', '1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate', 'Trioleyl Glycerol', 'TG 54:3', 'Trioleate Glycerin', 'Trioleate-Glycerin', 'Glycerol, Trioleyl', 'Trioleate, Glycerol', 'propane-1,2,3-triyl tris((9Z)-octadec-9-enoate)', 'propane-1,2,3-triyl tris[(9Z)-octadec-9-enoate]', 'tri-Olein', '9-Octadecenoic-9,10-t2 acid, 1,2,3-propanetriyl ester, (Z,Z,Z)- (9CI)', 'triolein C18:1', 'Triolein, tech grade', 'GLYCERYLTRIOLEATE', 'reagent grade,60.0%', 'TRIOLEIN [INCI]', '2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate', 'TRIOLEIN [MI]', 'tri(cis-9-octadecenoate)', 'Epitope ID:117714', 'TRIOLEIN [WHO-DD]', '1,2,3-propanetriyl ester', 'Glyceryl trioleate, ~65%', 'SCHEMBL23730', 'Glyceryl trioleate, >=99%', ""9-Octadecenoic acid (9Z)-, 1,1',1''-(1,2,3-propanetriyl) ester"", 'DTXCID006988', 'CHEMBL4297656', 'GLYCERYL TRIOLEATE [HSDB]', 'GLYCERYL TRIOLEATE [VANDF]', 'GLYCERYL TRIOLEATE [WHO-DD]', 'HY-N1981', 'Triolein, [9,10-3H(N)]-', 'LMGL03010250', 's3590', 'AKOS024437536', 'Glycerine Trioleate (Technical Grade)', 'DB13038', 'Glyceryl trioleate, >=97.0% (TLC)', '1,2,3-tri-(9Z-octadecenoyl)-sn-glycerol', 'CS-0018302', 'G0089', 'NS00002311', 'Glyceryl trioleate, technical, >=60% (GC)', '(Z)-1,2,3-propanetriyl ester 9-Octadecenoate', '(9Z)-1,2,3-propanetriyl ester 9-Octadecenoate', 'Glyceryl trioleate, analytical reference material', 'Q413929', '(9Z)-1,2,3-propanetriyl ester 9-Octadecenoic acid', '(Z)-1,2,3-propanetriyl ester 9-Octadecenoic acid', 'J-004788', 'AC7B54B8-0E34-455F-A1E0-442F3ECD69EA', 'Triolein, European Pharmacopoeia (EP) Reference Standard', 'TG(18:1(9Z)/18:1(9Z)/18:1(9Z))[iso]', ""(9Z)-1,1',1''-(1,2,3-propanetriyl) ester 9-Octadecenoate"", ""(9Z)-1,1',1''-(1,2,3-propanetriyl) ester 9-Octadecenoic acid"", ""9-octadecenoic acid, 1,2,3-propanetriyl ester, (9Z,9'Z,9''Z)-"", 'glycerine trioleate', 'Triolein', 'Triolein', '122-32-7']"	884.783291	18.097099999999976	missing	mcebio	pluskal_mce_1D3_E4_id
WQEPLUUGTLDZJY-UHFFFAOYSA-N	WQEPLUUGTLDZJY	CCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCC(=O)O	PENTADECANOIC ACID	"['PENTADECANOIC ACID', '1002-84-2', 'Pentadecylic acid', 'n-Pentadecanoic acid', 'Pentadecyclic acid', 'n-Pentadecylic acid', 'NSC 28486', 'C15:0', 'MFCD00002745', 'Pentadecanoic acid, 99%', '2,2-DIDEUTEROPENTADECANOIC ACID', 'CCW02D961F', 'CHEMBL460025', 'DTXSID2021652', 'CHEBI:42504', '64118-45-2', 'NSC-28486', 'F15', 'EINECS 213-693-1', 'BRN 1773831', 'UNII-CCW02D961F', 'Pentadecyclate', 'n-Pentadecylate', 'AI3-36441', 'n-Pentadecanoate', ""pentadecanoic'acid"", 'n-Pentadecanoicacid', 'pentadecans&#xe4;ure', 'tetradecylcarboxylic acid', 'tetradecyl carboxylic acid', 'bmse000558', 'SCHEMBL6311', 'Pentadecanoic acid, >=99%', '4-02-00-01147 (Beilstein Handbook Reference)', 'WLN: QV14', 'DTXCID601652', 'FA 15:0a', 'FEMA NO. 4334', 'AMY5935', 'PENTADECANOIC ACID [FHFI]', 'NSC28486', 'Tox21_201197', 'BDBM50242348', 'LMFA01010015', 's6234', 'STL453783', 'AKOS015903762', 'CS-W004283', 'FA 15:0', 'HY-W004283', 'Pentadecanoic acid, analytical standard', 'NCGC00248954-01', 'NCGC00258749-01', 'AS-57005', 'BP-27916', 'SY009985', 'CAS-1002-84-2', 'Pentadecanoic acid, ~99% (capillary GC)', 'DB-343938', 'NS00015703', 'P0035', 'EN300-176407', 'H10804', 'Pentadecanoic acid; n-Caprylic Acid Sodium Salt', '9B1C70C0-EF6E-4FCF-A3D3-DACCDCCF791C', 'A897509', 'Q418951', 'J-000083', 'FT-0738251', 'PENTADECANOIC ACID', 'Pentadecanoic acid', '1002-84-2']"	242.22458	5.162200000000004	missing	mcebio	pluskal_mce_1D3_E4_id
HKSZLNNOFSGOKW-FYTWVXJKSA-N	HKSZLNNOFSGOKW	CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31	staurosporine	"['staurosporine', 'Staurosporin', '62996-74-1', '(+)-Staurosporine', 'Antibiotic 230', 'Antibiotic AM 2282', 'AM-2282', 'CCRIS 3272', 'Alkaloid AM-2282 from Streptomyces', 'Antibiotic AM-2282', '(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-17-oxa-4b,9a,15-triaza-5,9-methanodibenzo[b,h]cyclonona[jkl]cyclopenta[e]-as-indacen-14-one', 'H88EPA0A3N', 'CHEMBL388978', 'CHEBI:15738', '8,12-Epoxy-1H,8H-2,7b,12a-triazadibenzo(a,g)cyclonona(cde)trinden-1-one, 2,3,9,10,11,12-hexahydro-9-methoxy-8-methyl-10-(methylamino)-, (8alpha,9beta,10beta,12alpha)-(+)-', '(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one', 'UNII-H88EPA0A3N', 'GNF-PF-1389', 'methoxy-methyl-(methylamino)[?]one', 'SR-00000001485', 'DTXSID6041131', 'Staurosporin, 4', '1nvr', '1stc', '1xbc', '1xjd', '1yhs', '2gcd', 'Staurosporine, 8', 'C28H26N4O3', 'CGP 39360', 'Staurosporine & TNF', '1q3d', '1sm2', '2dq7', 'STAUROSPORINE [MI]', 'MolMap_000047', 'SCHEMBL8157', 'CBiol_001978', 'BSPBio_001146', 'GTPL346', 'BDBM2579', 'MEGxm0_000307', '1u59', 'BCPP000063', 'Bio1_000264', 'Bio1_000753', 'Bio1_001242', 'HMS1990J07', 'HMS3650B17', 'EX-A1777', 'AM2282', 'CGP-39360', 'HB0590', 'NSC755774', 's1421', 'Staurosporin and Antibiotic AM-2282', 'AKOS015897119', 'AM 2282', 'CCG-208052', 'DB02010', 'NSC-755774', 'QTL1_000078', 'NCGC00162400-01', 'NCGC00162400-02', 'NCGC00162400-03', 'NCGC00162400-04', 'NCGC00162400-05', 'NCGC00162400-06', 'NCGC00162400-09', ""9,13-Epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)-benzodiazonin-1-one, 2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-11-(methylamino)-, (9S-(9alpha,10beta,11beta,13alpha)-"", 'AC-35765', 'HY-15141', 'NS00011817', 'Staurosporine & Tumor necrosis factor (TNF)', 'T4000', 'Q5957181', 'SR-00000001485-4', 'BRD-K17953061-001-02-8', 'BRD-K17953061-001-04-4', 'BRD-K17953061-001-05-1', 'BRD-K17953061-001-08-5', 'BRD-K17953061-001-10-1', 'BRD-K17953061-001-11-9', '(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one', '(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),20(27),21,23,25-nonaen-16-one', '(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one', '(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one', ""(9S,10R,11R,13R)- 2,3,10,11,12,13-HEXAHYDRO-10-METHOXY-9-METHYL-11-(METHYLAMINO)-9,13-EPOXY-1H,9H-DIINDOLO(1,2,3-GH:3',2',1'-LM)PYRROLO(3,4-J)(1,7)BENZODIAZONIN-1-ONE"", '109189-95-9', ""9,13-Epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-1-one, 2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-11-(methylamino)-, (9S,10R,11R,13R)- & Tumor necrosis factor (TNF)"", ""9,13-Epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-1-one, 2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-11-(methylamino)-, (9S,10R,11R,13R)- (9CI)"", ""9,13-Epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-1-one, 2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-11-(methylamino)-, [9S-(9alpha,10beta,11beta,13alpha)]-"", 'MFCD18252446', 'Staurosporine 100 microg/mL in Acetonitrile', ""[9S-(9?,10?,11?,13?)]-2,3,10,11,12,13-Hexahydro-10-methoxy-9-methyl-11-(methylamino)-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-1-one"", 'Antibiotic AM-2282; STS; AM-2282', 'staurosporine', 'Staurosporine', '62996-74-1']"	466.200491	2.5309	positive	mcebio	pluskal_mce_1D3_E4_id
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	ZYGHJZDHTFUPRJ	O=c1ccc2ccccc2o1	O=c1ccc2ccccc2o1	coumarin	['coumarin', '91-64-5', '2H-Chromen-2-one', '2H-1-Benzopyran-2-one', 'cumarin', '1,2-Benzopyrone', 'chromen-2-one', 'Rattex', 'Coumarinic anhydride', 'Tonka bean camphor', 'Coumarine', 'cis-o-Coumarinic acid lactone', 'Coumarinic lactone', 'o-Hydroxycinnamic acid lactone', 'Benzo-alpha-pyrone', 'o-Hydroxycinnamic lactone', '2-Oxo-1,2-benzopyran', 'Kumarin', 'Benzo-a-pyrone', '2H-Benzo(b)pyran-2-one', '5,6-Benzo-2-pyrone', '2H-1-Benzopyran, 2-oxo-', 'Kumarin [Czech]', 'o-Hydroxyzimtsaure-lacton', '5,6-Benzo-alpha-pyrone', '2H-Benzo[b]pyran-2-one', 'Coumarinum', '1-Benzopyran-2-one', 'NCI C07103', 'Caswell No. 259C', 'o-Coumaric acid lactone', '103802-83-1', 'NSC 8774', 'CCRIS 181', 'cis-o-Coumaric acid anhydride', 'chromenone', 'EPA Pesticide Chemical Code 127301', 'DTXSID7020348', 'CHEBI:28794', 'BRN 0383644', 'HSDB 1623', '2-oxo-2H-1-benzopyran', 'o-Hydroxyzimtsaure-lacton [German]', 'AI3-00753', 'UNII-A4VZ22K1WT', 'NSC-8774', 'EINECS 202-086-7', 'A4VZ22K1WT', 'Nci-c07103', '2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone', '3-(2-Hydroxyphenyl)-2-propenoic delta-lactone', 'Benzo-.alpha.-pyrone', 'Cinnamic acid, o-hydroxy-, delta-lactone', 'Coumarin (prohibited)', 'NSC8774', 'o-hydroxycinnamic acid delta-lactone', 'MFCD00006850', 'CHEMBL6466', '2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone', 'DTXCID50348', 'MLS000028741', 'EC 202-086-7', '5-17-10-00143 (Beilstein Handbook Reference)', 'NCGC00091502-01', 'Coumarin, >=98%', 'SMR000059040', 'COUMARIN (IARC)', 'COUMARIN [IARC]', 'COUMARIN (MART.)', 'COUMARIN [MART.]', '2h-chromene-2-one', '2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone', '2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone', 'benzopyranone', 'coumarinac lactone', 'CAS-91-64-5', 'Coumarin [NF]', 'COU', '2H-Benzopyran-2-one', 'SR-01000721887', 'chromen-one', 'a coumarin', 'coumarin-', 'd-lactone', 'Venalot mono', 'alpha-benzopyrone', 'Coumarin Phenolic', 'Rattex Rodenticide', 'benzopyrylium olate', 'Coumarin (DCF)', 'Coumarin1513', '1, 2-Benzopyrone', 'a 1,2-benzopyrone', 'Venalot mono (TN)', 'Spectrum_001336', 'ST023509', 'COUMARIN [HSDB]', 'COUMARIN [INCI]', 'Opera_ID_268', '2H-Chromen-2-one #', '3-(2-hydroxyphenyl)-', 'COUMARIN [MI]', '2H-1-benzopyran-2-on', 'Spectrum2_000303', 'Spectrum3_001772', 'Spectrum4_001818', 'Spectrum5_000555', 'COUMARINUM [HPUS]', 'bmse000077', 'COUMARIN [WHO-DD]', 'Epitope ID:114082', 'SCHEMBL6252', 'WLN: T66 BOVJ', 'BSPBio_003263', 'KBioGR_002460', 'KBioSS_001816', 'MLS001148422', 'MLS002454395', '{2H-Benzo[b]pyran-2-one}', 'BIDD:ER0667', 'SPECTRUM1400208', 'SPBio_000266', 'Cinnamic acid, .delta.-lactone', 'Coumarin, >=99% (HPLC)', 'BDBM12342', 'KBio2_001816', 'KBio2_004384', 'KBio2_006952', 'KBio3_002764', 'GLXC-19130', 'HMS1923M11', 'HMS2091E19', 'HMS2232H18', 'HMS3369L08', 'HMS3652B05', 'HMS3885D09', 'Pharmakon1600-01400208', 'AMY37188', 'HY-N0709', 'Tox21_111141', 'Tox21_202427', 'Tox21_300057', 'CCG-38580', 'NSC755852', 's4170', 'COUMARIN (PROHIBITED) [FHFI]', 'AKOS000120175', 'Tox21_111141_1', '2H-chromen-2-one (ACD/Name 4.0)', 'CR-0048', 'CS-8148', 'DB04665', 'NSC-755852', 'SDCCGMLS-0066912.P001', 'USEPA/OPP Pesticide Code: 127301', 'NCGC00091502-02', 'NCGC00091502-03', 'NCGC00091502-04', 'NCGC00091502-05', 'NCGC00091502-06', 'NCGC00091502-07', 'NCGC00091502-08', 'NCGC00091502-09', 'NCGC00091502-11', 'NCGC00091502-12', 'NCGC00091502-16', 'NCGC00254092-01', 'NCGC00259976-01', 'Coumarin 1000 microg/mL in Acetonitrile', 'NCI60_041938', 'SBI-0061760.P002', 'Cinnamic acid, o-hydroxy-, .delta.-lactone', 'Coumarin, Vetec(TM) reagent grade, >=99%', 'NS00002381', 'SW220278-1', 'EN300-18115', 'BIM-0061760.0001', 'C05851', 'D07751', 'D81844', 'AB00375898_11', 'AB00375898_12', 'Coumarin, primary pharmaceutical reference standard', 'Q111812', 'CU-01000013121-2', 'Q-100890', 'SR-01000721887-2', 'SR-01000721887-3', 'BRD-K23913458-001-02-5', 'BRD-K23913458-001-13-2', 'Coumarin, certified reference material, TraceCERT(R)', 'Z57169486', 'Coumarin, European Pharmacopoeia (EP) Reference Standard', 'F3096-1712', 'COUMARIN (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]', 'COUMARIN (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]', 'D3E956C4-9541-4F57-9435-7D915C38E19E', 'InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6', '2h-1-benzopyran-2-one;coumarin;2h-chromen-2-one;coumarin   ;coumarin (2h-1-benzopyran-2-one) (chromen-2-one);2h-1-benzopyran-2-one coumarin 2h-chromen-2-one coumarin    coumarin (2h-1-benzopyran-2-one) (chromen-2-one)', 'STK066167', 'DB-057267', 'FT-0606287', 'FT-0665197', 'A14543', 'coumarin', 'Coumarin', '91-64-5']	146.036779	2.26447	missing	mcebio	pluskal_mce_1D3_E4_id
RRAFCDWBNXTKKO-UHFFFAOYSA-N	RRAFCDWBNXTKKO	C=CCc1cc(OC)c(O)cc1	C=CCc1cc(OC)c(O)cc1	eugenol	"['eugenol', '97-53-0', '4-Allyl-2-methoxyphenol', '4-Allylguaiacol', 'Eugenic acid', 'Allylguaiacol', 'p-Eugenol', 'Caryophyllic acid', 'p-Allylguaiacol', '2-Methoxy-4-prop-2-enylphenol', '2-Methoxy-4-allylphenol', 'Engenol', 'Phenol, 2-methoxy-4-(2-propenyl)-', '1,3,4-Eugenol', '2-Methoxy-4-(2-propenyl)phenol', '5-Allylguaiacol', 'Synthetic eugenol', '1-Hydroxy-2-methoxy-4-allylbenzene', '4-Allylcatechol-2-methyl ether', '2-Methoxy-1-hydroxy-4-allylbenzene', '4-Allyl-1-hydroxy-2-methoxybenzene', 'bioxeda', '1-Hydroxy-2-methoxy-4-prop-2-enylbenzene', '2-methoxy-4-(prop-2-en-1-yl)phenol', '2-Hydroxy-5-allylanisole', 'FEMA No. 2467', '4-Hydroxy-3-methoxy-1-allylbenzene', '4-Hydroxy-3-methoxyallylbenzene', '2-Methoxy-4-(2-propen-1-yl)phenol', 'Eugenol (natural)', 'Phenol, 4-allyl-2-methoxy-', '4-Allylcatechol 2-methyl ether', 'NCI-C50453', '1-allyl-4-hydroxy-3-methoxybenzene', '1-Allyl-3-methoxy-4-hydroxybenzene', 'Caswell No. 456BC', 'FEMA Number 2467', '2-Metoksy-4-allilofenol', 'CCRIS 306', 'FA 100', 'CHEBI:4917', 'HSDB 210', 'NSC 209525', 'Caryophillic acid', 'NSC-8895', 'EINECS 202-589-1', 'Eugenol (USP)', 'Eugenol [USP]', 'EPA Pesticide Chemical Code 102701', 'NSC-209525', 'UNII-3T8H1794QW', 'BRN 1366759', 'DTXSID9020617', 'Phenol, 2-methoxy-4-(2-propen-1-yl)-', 'AI3-00086', '3T8H1794QW', 'MFCD00008654', 'naturel', 'CHEMBL42710', 'DTXCID90617', '2-Methoxy-4-(3-propenyl)phenol', 'EC 202-589-1', '3-(3-methoxy-4-hydroxyphenyl)propene', 'NCGC00091449-05', 'EUGENOL (IARC)', 'EUGENOL [IARC]', 'EUGENOL (II)', 'EUGENOL [II]', 'EUGENOL (MART.)', 'EUGENOL [MART.]', 'EUGENOL (USP-RS)', 'EUGENOL [USP-RS]', 'Eugenol [USAN]', 'WLN: 1U2R DQ CO1', 'EUGENOL (EP MONOGRAPH)', 'EUGENOL [EP MONOGRAPH]', 'EUGENOL (USP MONOGRAPH)', 'EUGENOL [USP MONOGRAPH]', 'CAS-97-53-0', '2-Metoksy-4-allilofenol [Polish]', 'SR-05000002043', 'allylguaicol', 'natural', 'naturale', 'oogenol', 'phenylpropanoid', 'redistillation', 'Eugenolum', 'fractionation,', 'animal feed', 'water white', 'Dentek Eugenol', 'alim ue', 'fami qs', 'Teething Gel', 'ugenol,', 'eugenic acid,', 'clove,', 'Isolate,', 'US Pharmacopoeia', 'Eugenol BP', 'flash distillation', 'clove oil fraction', 'Nuby Teething Gel', 'Eugenol,(S)', '1-hydroxy-4-allyl-2-methoxybenzene', 'Red Cross Toothache', 'British Pharmacopoeia', 'clove oil terpeneless', 'eugenol for synthesis', 'Eugenol1518', '4-allyl-2methoxyphenol', '3s0e', 'EFEUF,', 'EUGENOL [VANDF]', 'EUGENOL [FHFI]', 'EUGENOL [HSDB]', 'EUGENOL [INCI]', 'Marshall Toothache Drops', '4-allyl 2-methoxyphenol', 'EUGENOL [FCC]', 'EUGENOL [MI]', 'Spectrum2_001264', 'Spectrum3_000646', 'Spectrum4_001783', 'Spectrum5_000425', 'EUGENOL [WHO-DD]', '4-allyl-2-methoxy-Phenol', 'bmse010053', 'Epitope ID:114091', 'Eugenol, puriss., 98%', 'AnaDent Childrens Kanka Gel', 'Eugenol Toothache Medication', 'SCHEMBL20361', 'BSPBio_002251', 'KBioGR_002327', 'MLS000028901', 'SEUGE0001', 'BIDD:ER0696', 'DivK1c_000692', 'SPECTRUM1500296', 'SPBio_001228', 'GTPL2425', 'HMS502C14', 'KBio1_000692', 'KBio3_001471', '2-methoxy-4-prop-2-enyl-phenol', 'Eugenol, ReagentPlus(R), 99%', 'NSC8895', '4-(2-Propenyl)-2-methoxyphenol', 'Eugenol, natural, >=98%, FG', 'NINDS_000692', 'Eugenol, >=98%, FCC, FG', 'HMS1920O08', 'HMS2091F09', 'Pharmakon1600-01500296', '2-methoxy-4-(2-propenyl)-phenol', 'HY-N0337', 'Tox21_111134', 'Tox21_202040', 'Tox21_300105', 'BDBM50164168', 'CCG-38827', 'NSC209525', 'NSC757030', 's4706', 'Eugenol, tested according to Ph.Eur.', 'AKOS000121354', 'Tox21_111134_1', 'CS-7807', 'DB09086', 'FS-2702', 'NSC-757030', 'SDCCGMLS-0066578.P001', 'IDI1_000692', 'USEPA/OPP Pesticide Code: 102701', 'Eugenol 1000 microg/mL in Acetonitrile', 'NCGC00091449-01', 'NCGC00091449-02', 'NCGC00091449-03', 'NCGC00091449-04', 'NCGC00091449-06', 'NCGC00091449-07', 'NCGC00091449-08', 'NCGC00091449-10', 'NCGC00253915-01', 'NCGC00259589-01', 'AC-34149', 'Eugenol, Vetec(TM) reagent grade, 98%', 'SMR000059114', ""2-METHOXY-4-(2'-PROPENYL)PHENOL"", 'SBI-0051381.P003', 'Eugenol, PESTANAL(R), analytical standard', 'A0232', 'FT-0615974', 'NS00003629', 'EN300-16622', 'D04117', 'AB00051992_02', 'A845719', 'Eugenol, primary pharmaceutical reference standard', 'Q423357', 'Eugenol, certified reference material, TraceCERT(R)', 'Q-201105', 'SR-05000002043-1', 'SR-05000002043-2', 'BRD-K32977963-001-01-9', 'BRD-K32977963-001-03-5', 'Z56347226', 'EUGENOL (CONSTITUENT OF HOLY BASIL LEAF) [DSC]', 'Eugenol, European Pharmacopoeia (EP) Reference Standard', 'F0001-2306', '2-methoxy-4-(prop-2-en-1-yl)phenol4-allyl-2-methoxyphenol', 'EUGENOL (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]', 'EUGENOL (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]', 'Eugenol, United States Pharmacopeia (USP) Reference Standard', 'Eugenol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H', 'BBL027721', 'STL371304', 'eugenol', 'Eugenol', '97-53-0']"	164.08373	1.14977	missing	mcebio	pluskal_mce_1D3_E4_id
GUBGYTABKSRVRQ-QRZGKKJRSA-N	GUBGYTABKSRVRQ	OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	D-(+)-Cellobiose	['D-(+)-Cellobiose', 'cellobiose', 'beta-Cellobiose', '528-50-7', 'D-Cellobiose', 'D(+)-Cellobiose', 'Cellose', '4-(beta-D-Glucosido)-D-glucose', '4-O-beta-D-Glucopyranosyl-D-glucose', 'AI3-18877', 'CHEBI:36217', '4-O-beta-D-glucopyranosyl-beta-D-glucopyranose', 'D-Glucosyl-beta-(1-4)-D-glucose', '4-beta-D-glucopyranosyl-D-glucopyranose', 'MFCD00136034', 'beta-D-glucosyl-(1->4)-beta-D-glucose', '1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose', 'beta-D-Cellobiose', 'D-Glucose, 4-O-.beta.-D-glucopyranosyl-', 'UNII-BM3MOX055H', 'delta-Cellobiose', '2rfy', 'D-Glucose, 4-O-beta-D-glucopyranosyl-', 'NCGC00095661-01', 'Glcbeta1-4Glcbeta', 'Glcb1-4Glcb', 'EINECS 208-436-5', 'Cellobiose (8CI)', 'delta-(+)-Cellobiose', '1qi0', '1z3t', 'DSSTox_CID_25984', 'DSSTox_RID_81272', 'DSSTox_GSID_45984', 'SCHEMBL21348', '4-(b-D-Glucosido)-D-glucose', 'beta-D-Glc-(1-4)-D-Glc', 'CHEMBL1231670', 'DTXSID00873933', 'beta-D-Glc-(1-->4)-D-Glc', '4-O-b-D-Glucopyranosyl-D-glucose', 'D-Glucosyl-b-(1->4)-D-glucose', 'NSC 2559', 'beta-D-Glc-(1->4)-beta-D-Glc', 'Tox21_111512', '4-(b-delta-Glucosido)-delta-glucose', 'beta-D-Glcp-(1->4)-beta-D-Glcp', 'D-Glucosyl-beta-(1->4)-D-glucose', 'GEO-04676', 'AKOS024462559', 'AM83979', '4-(beta-delta-Glucosido)-delta-glucose', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol', 'AS-11681', 'CAS-528-50-7', 'delta-Glucosyl-beta-(1-4)-delta-glucose', 'delta-Glucosyl-beta-(1->4)-delta-glucose', '4-O-beta-delta-Glucopyranosyl-delta-glucose', 'D-Glucopyranose, 4-O-beta-D-glucopyranosyl-', '4-Beta-delta-Glucopyranosyl-delta-glucopyranose', 'C06422', 'beta-D-glucopyranose, 4-O-beta-D-glucopyranosyl-', 'beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose', 'D-Glucose, 4-O-beta-D-glucopyranosyl- (6CI,9CI)', '75E7DA6F-2B17-4FB0-A5D1-65DB9CE697EF', 'Q27104340', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol', '6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl) tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,4-triol', '13360-52-6', 'WURCS=2.0/1,2,1/[a2122h-1b_1-5]/1-1/a4-b1', 'D-(+)-Cellobiose', 'D-(+)-Cellobiose', '528-50-7']	342.116212	-5.397199999999993	negative	mcebio	pluskal_mce_1D3_E4_id
AXNVHPCVMSNXNP-YSYFQUGBSA-N	AXNVHPCVMSNXNP	CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C	C/C=C(\C)C(=O)OC1[C@H](OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CCC3(C)[C@]1(C)C[C@H]2O	Escin	['Escin', 'beta-Escin', 'Aescin', '6805-41-0', '11072-93-8', 'AESCINE', 'MLS002695979', 'SMR000127404', '(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid', 'MFCD00076054', 'Beta-Aescin, tech.', 'Sodium Aescinate,(S)', 'Aescin, 98%', 'Escin, >=95%, powder', 'Beta-Aescin, technical grade', 'CHEMBL1875956', 'BDBM80094', 'AXNVHPCVMSNXNP-YSYFQUGBSA-N', 'cid_16211024', 'AKOS015894943', 'AS-15594', 'MLS-0442920.0001', 'b-escin', 'ACT03112', 'Escin', 'Escin', '6805-41-0']	1130.550904	-1.3210999999999875	both	mcebio	pluskal_mce_1D3_E4_id
SVSYDDSARYTIKE-UHFFFAOYSA-N	SVSYDDSARYTIKE	CC1CCc2c(c(Br)c(Br)c(F)c2Br)N1C=O	CC1CCc2c(c(Br)c(Br)c(F)c2Br)N1C=O	2141967-43-1	['2141967-43-1', 'CHEMBL4174914', 'AKOS040757341', 'MS-27631', 'HY-133875', 'CS-0134621', 'G17479', '5,7,8-tribromo-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbaldehyde', 'CE3F4 analog 1', '2141967-43-1', 'CE3F4 analog 1', '2141967-43-1']	426.821828	3.975380000000002	missing	mcebio	pluskal_mce_1D3_E4_id
RDUAJIJVNHKTQC-UJECXLDQSA-N	RDUAJIJVNHKTQC	O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Baimaside	['Baimaside', 'QUOSP', '18609-17-1', 'Quercetin-3-O-sophoroside', 'Quercetin 3-O-sophoroside', 'Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside', 'QUERCETIN-3-SOPHOROSIDE', 'Quercetin 3-beta-D-sophoroside', '3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one', '27459-71-8', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-', 'Quercetin 3-glucobioside', 'quercetin diglucoside', 'Quercetin, 3-(O-glucosylglucoside)', 'quercetin 3-O-beta-D-', 'CHEMBL3979974', 'CHEBI:32082', 'DTXSID60940039', 'GLXC-13117', 'HY-N2183', 'MFCD02259431', 'AKOS032946006', 'MS-30826', 'CS-0019491', 'F17657', 'Q27114777', '2-(3,4-dihydroxyphenyl)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 2-O-hexopyranosylhexopyranoside', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one', 'Baimaside', 'Baimaside', '18609-17-1']	626.1483	-4.935299999999989	both	mcebio	pluskal_mce_1D3_E4_id
HZCWPKGYTCJSEB-UHFFFAOYSA-N	HZCWPKGYTCJSEB	COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C	COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C	Pyrazoloacridine	"['Pyrazoloacridine', '99009-20-8', 'PD-115934', 'PD 115934', 'NSC-366140', 'N,N-Dimethyl-9-methoxy-5-nitropyrazolo(3,4,5-kl)acridine-2(6H)-propanamine', 'NSC627168', 'NSC-627168', 'L24XJN68OW', 'Pyrazolo-acridine (free base)', 'NSC 366140; NSC 627168; PD 115934; PZA', 'pyrazolo(3,4,5-kL)acridine-2(6H)-propanamine, 9-methoxy-N,N-dimethyl-5-nitro-', 'UNII-L24XJN68OW', 'BRN 4211902', 'CCRIS 9408', 'PD 115,934', 'Pyrazolo[3,4,5-kl]acridine-2(6H)-propanamine, 9-methoxy-N,N-dimethyl-5-nitro-', 'NCIMech_000572', 'Neuro_000206', 'Neuro_000260', 'SCHEMBL867991', 'CHEMBL118841', 'SCHEMBL6350605', 'DTXSID50869326', 'HZCWPKGYTCJSEB-UHFFFAOYSA-N', 'DTXSID301316714', 'CCG-35612', 'AKOS024419418', 'AKOS040749252', 'DB12549', 'SB17160', '9-Methoxy-N,N-dimethyl-5-nitro-2,6-dihydropyrazolo[3,4,5-kl]acridine-2-propanamine', 'Pyrazolo(3,4,5-kl)acridine-2(6H)-propanamine, N,N-dimethyl-9-methoxy-5-nitro-', 'MS-25883', 'NCI60_003371', 'NCI60_008612', 'PD132328', ""2-[(3-N',4,5-kl]acridine, free base"", 'DS-001689', 'HY-108969', 'CS-0033826', 'NS00069178', 'NS00122096', 'G12618', 'Q27282607', 'Pyrazolo[3,4,5-kl]acridine-2(6H)-propanamide, 9-methoxy-N,N-dimethyl-', ""2-[(3-N',N'-Dimethylamino)propyl]-9-methoxy-5-nitro-[6H]-pyrazolo[3,4,5-kl]acridine"", '3-(9-Methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(1H)-yl)-N,N-dimethylpropan-1-amine', '3-(9-Methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(6H)-yl)-N,N-dimethyl-1-propanamine', '3-(9-Methoxy-5-nitropyrazolo[3,4,5-kl]acridin-2(6H)-yl)-N,N-dimethyl-1-propanamine #', '(3-{4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl}propyl)dimethylamine', '3-(4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-dimethylpropan-1-amine', 'NSC 366140', 'NSC 366140; PD 115934', 'Pyrazoloacridine', 'Pyrazoloacridine', '99009-20-8']"	367.16444	1.2161199999999996	positive	mcebio	pluskal_mce_1D3_E5_id
PSHXNVGSVNEJBD-LJQANCHMSA-O	PSHXNVGSVNEJBD	CCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	NCGC00024654-01	['NCGC00024654-01', 'Tocris-0567', 'SCHEMBL21114352', '25597-07-3', 'Tetradecanoylcarnitine', '(-)-Myristoylcarnitine', 'L-Myristoylcarnitine', 'Myristoyllevocarnitine', 'Myristoyl-L-carnitine', '(R)-Tetradecanoylcarnitine', 'Myristoyl-L-(-)-carnitine', 'Tetradecanoyl-L-carnitine', 'O-tetradecanoyl-L-carnitine', 'O-myristoyl-L-carnitine', '(-)-Tetradecanoylcarnitine', 'Myristoylcarnitine, (-)-', '3IBA3JH87O', '(3R)-3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate', 'CHEBI:84634', '1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-((1-oxotetradecyl)oxy)-, inner salt, (2R)-', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, myristate, L-', '(R)-myristoylcarnitine', 'UNII-3IBA3JH87O', 'O-tetradecanoyl-(R)-carnitine', 'CHEMBL3392072', 'DTXSID601314367', 'CAR(14:0)', 'LMFA07070107', 'AKOS037645163', 'AS-57852', 'Myristoyl-L-carnitine, >=97.0% (TLC)', 'HY-113201', 'CS-0059306', 'Q27157950', '(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate', 'NCGC00024654-01', 'Tetradecanoylcarnitine', '25597-07-3']	372.310835	4.780200000000003	positive	mcebio	pluskal_mce_1D3_E5_id
ZADWXFSZEAPBJS-JTQLQIEISA-N	ZADWXFSZEAPBJS	Cn1cc(CC(N)C(=O)O)c2ccccc21	Cn1cc(C[C@H](N)C(=O)O)c2ccccc21	1-Methyl-L-tryptophan	['1-Methyl-L-tryptophan', '21339-55-9', '(S)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid', 'H-Trp(1-Me)-OH', '1-Methyltryptophan', '(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid', 'L-Tryptophan, 1-methyl-', '(S)-Indoximod', 'L-(-)-1-Methyltryptophan', 'XD0FY1J13B', 'tryptophan, 1-methyl-', 'CHEMBL504816', '(2S)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid', '(2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid', '1-methyl-tryptophan', '1-LMT', '1-L-MT', 'MFCD00467133', 'NSC-77678', 'L-1-Methyltryptophan', 'L-1-methyl-tryptophan', '1-Methyl-L-tryptophane', '1-methyl -L-tryptophan', 'N-1-Methyl-L-tryptophan', 'UNII-XD0FY1J13B', 'SCHEMBL19993', 'BIDD:GT0440', '1-Methyl-L-tryptophan, 95%', 'GTPL8225', '(2R)-2-ammonio-3-(1-methyl-3-indolyl)propanoate', 'CHEBI:192802', 'DTXSID101314974', 'TRYPTOPHAN, 1-METHYL-, L', 'HY-N0707', '(S)-NLG-8189', 'BDBM50241727', 'NSC 77678', 'AKOS016843020', 'AC-34879', 'BP-21142', 'DS-15573', 'DB-002381', 'DB-019270', 'DB-344917', 'CS-0009727', 'NS00050006', 'A51061', 'EN300-7398929', 'A815282', 'Q-100266', '(2S)-2-amino-3-(1-methyl-3-indolyl)propanoic acid', 'Q27070849', 'EXL', 'N-ME-Tryptophan', '1-Methyl-L-tryptophan; (S)-NLG-8189', '1-Methyl-L-tryptophan', '(S)-Indoximod', '21339-55-9']	218.105528	0.6495699999999995	positive	mcebio	pluskal_mce_1D3_E5_id
XJLATMLVMSFZBN-VYDXJSESSA-N	XJLATMLVMSFZBN	CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C	CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C	actinonin	"['actinonin', 'Actinonine', '13434-13-4', 'P18SPA8N0K', 'CHEMBL308333', '(R)-N4-hydroxy-N1-((S)-1-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)-2-pentylsuccinamide', 'Octanohydroxamic acid, 3-((1-((2-(hydroxymethyl)-1-pyrrolidinyl)carbonyl)-2-methylpropyl)carbamoyl)-', '(-)-actinonin', 'BB2', 'SR-01000075681', 'UNII-P18SPA8N0K', '3g5k', '3m6p', '3m6q', '3m6r', '3pn4', '4dr9', '4je7', 'Spectrum2_000628', 'Spectrum3_000680', 'Spectrum4_001932', 'Spectrum5_000728', 'Lopac0_000010', 'BSPBio_002379', 'KBioGR_002305', 'DivK1c_001024', 'SCHEMBL279450', 'SPBio_000596', 'HMS503M09', 'KBio1_001024', 'KBio3_001599', 'DTXSID70928580', 'NINDS_001024', 'XJLATMLVMSFZBN-VYDXJSESSA-N', 'HMS3260A21', '(2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-N-[(1S)-1-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-propyl]heptanamide', 'N*4*-Hydroxy-N*1*-[1-(2-hydroxymethyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-2-pentyl-succinamide', 'Tox21_500010', 'BDBM50089194', 'CCG-38543', 'HB3737', 'AKOS015894413', 'DB04310', 'LP00010', 'SDCCGSBI-0049999.P004', 'IDI1_001024', 'NCGC00093535-01', 'NCGC00093535-02', 'NCGC00093535-03', 'NCGC00093535-04', 'NCGC00093535-07', 'NCGC00260695-01', ""(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide"", '2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE', 'Butanediamide, N4-hydroxy-N1-(1-((2-(hydroxymethyl)-1-pyrrolidinyl)carbonyl)-2-methylpropyl)-2-pentyl-, stereoisomer', 'HY-113952', 'CS-0064758', 'EU-0100010', 'NS00011711', 'A 6671', 'F82262', 'Q4676979', 'SR-01000075681-1', 'SR-01000075681-5', 'Actinonin in combination with isoniazid and rifampicin', 'BRD-K24621118-001-02-5', 'BRD-K24621118-001-03-3', '(2R)-N~4~-hydroxy-N~1~-[(1S)-1-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylpropyl]-2-pentylbutanediamide', '(2R)-N4-HYDROXY-N1-((2S)-1-((2S)-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL)-3-METHYL-1-OXOBUTAN-2-YL)-2-PENTYLBUTANEDIAMIDE', '(R)-N*4*-Hydroxy-N*1*-[(S)-1-((S)-2-hydroxymethyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-2-pentyl-succinamide', 'N*4*-Hydroxy-N*1*-[(S)-1-((S)-2-hydroxymethyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-2-(R)-pentyl-succinamide', '(?)-Actinonin', 'actinonin', 'Actinonin', '13434-13-4']"	385.257671	1.2025000000000012	both	mcebio	pluskal_mce_1D3_E5_id
LHQIJBMDNUYRAM-DZSWIPIPSA-N	LHQIJBMDNUYRAM	CC(O)C(O)c1cnc2[nH]c(N)nc(=O)c2n1	C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1	22150-76-1	"['22150-76-1', '6-Biopterin', 'L-Biopterin', 'biopterin', 'L-Erythro-Biopterin', '(-)-Biopterin', 'Pterin H B2', 'E54CTM794Y', '4(1H)-Pteridinone, 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-', 'NSC-339699', '2-amino-6-((1R,2S)-1,2-dihydroxypropyl)pteridin-4(1H)-one', '2-amino-6-((1R,2S)-1,2-dihydroxypropyl)pteridin-4(3H)-one', 'NSC 339699', 'UNII-E54CTM794Y', 'Oxygenase, tyrosine 3-mono-', '2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]pteridin-4(3H)-one', 'MFCD00036787', '4(1H)-PTERIDINONE, 2-AMINO-6-((1R,2S)-1,2-DIHYDROXYPROPYL)-', 'L-erythro biopterin', 'EINECS 244-807-8', 'BIOPTERIN [MI]', ""(1'R,1'S) Biopterin"", '6-Biopterin, >=97%', 'SCHEMBL258466', 'SCHEMBL18662632', 'CHEBI:63931', 'DTXSID30912041', '(L-erythro)-2-Amino-6-(1,2-dihydroxypropyl)-4(3H)-pteridinon', 'BCP04171', 's5577', '4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-, (S-(R*,S*))-', 'AKOS025312532', 'AKOS028109358', 'AKOS030254292', 'CCG-266851', 'CS-6962', '9036-22-0', 'AC-28999', 'AS-70364', '6-(L-erythro-1,2-dihydroxypropyl)-pterin', 'HY-102015', 'B6302', 'EN300-7365623', 'Q408256', 'W-201921', 'Z3245415986', '2-amino-6-(L-erythro-1,2-dihydroxypropyl)-4(3H)-Pteridinone', '2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one', '(S-(R*,S*))-2-Amino-6-(1,2-dihydroxypropyl)-1H-pteridin-4-one', '[S-(R*,S*)]-2-amino-6-(1,2-dihydroxypropyl)-4(1H)-Pteridinone', '4(3H)-Pteridinone, 2-amino-6-(L-erythro-1,2-dihydroxypropyl)-', '(1R,2S)-1-(2-AMINO-4-HYDROXYPTERIDIN-6-YL)PROPANE-1,2-DIOL', '2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4-dihydropteridin-4-one', '2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,4-dihydropteridin-4-one', '22150-76-1', '6-Biopterin', '22150-76-1']"	237.086189	-1.25435	both	mcebio	pluskal_mce_1D3_E5_id
ZIIAJIWLQUVGHB-UHFFFAOYSA-N	ZIIAJIWLQUVGHB	COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1	COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1	Cirsimaritin	"['Cirsimaritin', '6601-62-3', 'Scrophulein', 'Skrofulein', '7-Methylcapillarisin', ""4',5-Dihydroxy-6,7-dimethoxyflavone"", '6-Methoxygenkwanin', 'cirsimartin', '6,7-Dimethoxyscutellarein', 'F59VJ7UX6B', 'CIRCIMARITIN', 'CIRSITAKAOGENIN', 'CIRSUMARITIN', 'CHEBI:81337', '5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one', '5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one', '4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-', 'CHEMBL348436', '5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-chromen-4-one', 'DTXSID00216220', ""4',5-dihydroxy-6,7-dimethoxy-flavone"", 'SCUTELLAREIN 6,7-DIMETHYL ETHER', '5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one', ""Flavone, 4',5-dihydroxy-6,7-dimethoxy-"", 'UNII-F59VJ7UX6B', 'MLS000876998', 'cid_188323', 'MEGxp0_000498', 'SCHEMBL1663486', 'ACon1_000850', 'DTXCID00138711', 'PubChem SID: 26725076', 'ZIIAJIWLQUVGHB-UHFFFAOYSA-N', 'HMS2271M05', 'BCP28927', 'HY-N6648', 'BDBM50049394', 'LMPK12111163', 'AKOS030556306', ""5,4''-Dihydroxy-6,7-dimethoxyflavone"", 'Cirsimaritin, >=90% (LC/MS-ELSD)', ""(5,4'-Dihydroxy-6,7-dimethoxyflavone)"", 'NCGC00169297-01', 'MS-24601', 'SMR000440660', 'CS-0067284', 'NS00097247', 'C17785', 'E80636', 'BRD-K58305393-001-01-2', 'Q27155276', '5-Hydroxy-2-(4-hydroxy-phenyl)-6,7-dimethoxy-chromen-4-one', '5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one #', 'Skrofulein;Scrophulein;5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one', 'Cirsimaritin', 'Cirsimaritin', '6601-62-3']"	314.079038	1.13021	both	mcebio	pluskal_mce_1D3_E5_id
JZODKRWQWUWGCD-UHFFFAOYSA-N	JZODKRWQWUWGCD	CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O	CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O	2,5-Di-tert-butylhydroquinone	['2,5-Di-tert-butylhydroquinone', '88-58-4', '2,5-Di-tert-butylbenzene-1,4-diol', 'DTBHQ', 'Dibug', 'Di-t-butylhydroquinone', 'Dybug', 'Santovar O', '2,5-Di-tert-butylquinol', '2,5-Di-t-butylhydroquinone', 'Naugard 451', 'Nonflex Alba', 'bhq', 'Antage DBH', '1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-', 'di-tert-butylhydroquinone', 'Nocrac NS 7', '2,5-Di-tert-butyl-1,4-hydroquinone', '1,4-Dihydroxy-2,5-di-tert-butylbenzene', '2,5-Di-tert-butyl-1,4-benzenediol', '2,5-DITERT-BUTYLBENZENE-1,4-DIOL', '2,5-Di-tert-butyl-1,4-benzohydroquinone', 'NSC 11', 'NSC-11', 'HYDROQUINONE, 2,5-DI-tert-BUTYL-', '2,5-Bis(1,1-dimethylethyl)-1,4-benzenediol', 'MFCD00008825', '2,5-di-tert-butyl hydroquinone', 'DTXSID8041248', 'CHEBI:41094', '26XK13B61B', '2,5-Di-tert-butylhydroquinone (DBHQ)', 'Hydroquinone,5-di-tert-butyl-', '1, 2,5-bis(1,1-dimethylethyl)-', 'CCRIS 5218', 'WLN: L6V DVJ BX1&1&1 EX1&1&1', 'Hydrpquinone, 2,5-di-tert-butyl-', 'EINECS 201-841-8', 'BRN 2049542', 'UNII-26XK13B61B', 'AI3-16630', '2agv', 'Eastman DTBHQ', 'Tocris-1236', 'Cambridge id 5105618', 'NSC11', 'Oprea1_534698', 'SCHEMBL38604', '2,5-di-tertbutylhydroquinone', 'BSPBio_001029', 'CBDivE_001992', 'KBioGR_000369', 'KBioSS_000369', '2,5-di-t-butyl hydroquinone', 'MLS001066345', '2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE', '2,5-ditert-butyl hydroquinone', '2,5-TBHQ', 'CHEMBL480626', '2,5-di-tert-butyl-hydroquinone', 'DTXCID6021248', 'KBio2_000369', 'KBio2_002937', 'KBio2_005505', 'KBio3_000717', 'KBio3_000718', '2,5-di-tert--butyl-hydroquinone', 'NSC9886', '2,5-Di-(tert-butyl)hydroquinone', 'BDBM176764', 'Bio1_000419', 'Bio1_000908', 'Bio1_001397', 'Bio2_000345', 'Bio2_000825', 'HMS1362C11', 'HMS1792C11', 'HMS1990C11', 'HMS3267F19', 'HMS3403C11', 'HMS3412A14', 'HMS3676A14', 'AMY21868', 'NSC-9886', 'Tox21_300385', 'CA-420', 'HSCI1_000289', 's3628', 'DI-T-BUTYLHYDROQUINONE [INCI]', '2,5-di-tert--butylbenzene-1,4-diol', '2,5-Di-tert-butylhydroquinone, 99%', 'AKOS003627062', '2,5-Ditert-butyl-1,4-benzenediol #', 'AC-2488', 'CCG-266736', 'CS-W013115', 'DB04638', 'HY-W012399', 'PS-7822', 'CAS-88-58-4', 'IDI1_002100', 'BUTYLHYDROQUINONE, 2,5-DI-TERT-', 'NCGC00025066-01', 'NCGC00025066-02', 'NCGC00025066-03', 'NCGC00025066-04', 'NCGC00254338-01', 'CAS# 88-58-4', 'SMR000135117', 'DB-057086', 'D0940', 'NS00013645', 'EN300-213340', 'US9688816, 7', 'A842719', 'SR-01000597417', 'Q-200201', 'SR-01000597417-1', 'BRD-K95603879-001-03-4', 'BRD-K95603879-001-06-7', 'Q27095374', 'Z1741982433', 'Dibutylhydroquinone; BHQ; 2,5-Ditertiary butyl hydroquinone', 'InChI=1/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H', '2,5-di-tert-butyl-1,4-dihydroxybenzene', '2,5-bis(tert-butyl)benzene-1,4-diol', 'FT-0610494', '2,5-Di-tert-butylhydroquinone', '2,5-Di-tert-butylhydroquinone', '88-58-4']	222.16198	2.658560000000001	missing	mcebio	pluskal_mce_1D3_E5_id
OLXZPDWKRNYJJZ-RRKCRQDMSA-N	OLXZPDWKRNYJJZ	Nc1c2ncn(C3CC(O)C(CO)O3)c2ncn1	Nc1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1	2'-deoxyadenosine	"[""2'-deoxyadenosine"", '958-09-8', 'deoxyadenosine', 'Adenyldeoxyriboside', 'Adenine deoxyribose', '(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol', '2-Deoxyadenosine', 'Desoxyadenosine', 'Adenine deoxyribonucleoside', ""ADENOSINE, 2'-DEOXY-"", 'CCRIS 1782', 'Adenine deoxy nucleoside', 'CHEBI:17256', 'AI3-52383', ""Adenosine, 2'-deoxy,"", 'Adenine deoxyriboside', '(2R,3S,5R)-5-(6-Aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol', 'beta-D-erythro-Pentofuranoside, adenine-9 2-deoxy-', '(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol', '9H-Purin-6-amine, 9-(2-deoxy-beta-D-ribofuranosyl)-', 'P582C98ULC', '9H-Purin-6-amine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-', 'beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-', '9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine', ""2'-dA"", 'MFCD00005754', 'NSC 83258', 'NSC 141848', 'NSC 143510', 'desoxyadenosin', '9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine', ""2'-Deoxyformycin A"", '9-(2-Deoxy-|A-D-threo-pentofuranosyl)-9H-purin-6-amine', '(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol', '(2r,3s,5r)-5-(6-Amino-9h-Purin-9-Yl)-Tetrahydro-2-(Hydroxymethyl)furan-3-Ol', '3D1', ""2'-deoxy-d-adenosine"", '9-(2-Deoxy-beta-D-ribofuranosyl)adenine', 'EINECS 213-488-7', 'BRN 0091015', 'UNII-P582C98ULC', '5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL', 'NSC-83258', 'NSC-141848', 'NSC-143510', '2-deoxy-adenosine', 'DNA nucleoside A', ""2''''-Deoxyadenosine"", '9-(2-Deoxy-.beta.-D-erythro-pentofuranosyl)adenine', '2-Deoxyadenosine monohydrate', 'SCHEMBL19877', '4-26-00-03589 (Beilstein Handbook Reference)', '.beta.-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-', 'CHEMBL449329', 'GTPL5109', 'ACon0_001347', 'DTXSID10883624', ""2'-DEOXYADENOSINE [INCI]"", '7005-15-4', 'AMY31025', 'BCP11997', 'BDBM50453912', 'AKOS015896793', '9-(2-Deoxy-b-D-ribofuranosyl)adenine', 'CS-W021069', 'HY-W040329', '(R)-1-C-(7-Amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-2-deoxy-D-erythro-pentitol', ""2'-Deoxyadenosine monohydrate, >=99%"", 'NCGC00161970-01', ""2'-DEOXYADENOSINE [USP IMPURITY]"", '40627-14-3', 'AS-14314', '2 inverted exclamation marka-Deoxyadenosine', 'HY-154058', 'CS-0674964', 'D0046', 'NS00014680', '9-(2-Deoxy-b-D-erythro-pentofuranosyl)adenine', 'adenine-9 2-deoxy-b-D-erythro-Pentofuranoside', ""Adenosine, 2'-deoxy- (6CI,7CI,8CI,9CI)"", 'C00559', 'EN300-108104', '9-(2-deoxy-b-D-ribofuranosyl)-9H-Purin-6-amine', 'Adenine-9 2-deoxy-beta-D-erythro-Pentofuranoside', 'Q422457', 'adenine-9 2-deoxy-beta-delta-erythro-Pentofuranoside', ""9-(2'-Deoxy-.beta.-D-erythro-pentofuranosyl)adenine"", '9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)adenine', '9-(2-deoxy-beta-delta-ribofuranosyl)-9H-Purin-6-amine', 'Z1416201984', '1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-b-D-Ribofuranose', '9-(2-deoxy-b-D-erythro-pentofuranosyl)-9H-Purin-6-amine', '1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-beta-D-Ribofuranose', '9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-Purin-6-amine', 'D2DF2A54-B4A8-4727-A05C-3D1123687898', '1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-beta-delta-Ribofuranose', '9-(2-deoxy-beta-delta-erythro-pentofuranosyl)-9H-Purin-6-amine', ""2'-Deoxyadenosine monohydrate, powder, BioReagent, suitable for cell culture"", '663188-78-1', 'D-erythro-Pentitol, 1-C-(7-amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-2-deoxy-, (R)-', ""2''-Deoxyadenosine"", '96893-70-8', '16373-93-6', ""2'-Deoxyadenosine monohydrate"", ""2'-Deoxyadenosine Hydrate"", '(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol hydrate', ""Adenosine, 2'-deoxy-, monohydrate"", 'F79D3BS9UH', ""Adenosine, 2'-deoxy-, hydrate (1:1)"", 'SMR000112273', '(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;hydrate', 'MFCD00149364', 'Deoxyadenosine Hydrate', 'deoxyadenosine monohydrate', 'UNII-F79D3BS9UH', '2 inverted exclamation mark -Deoxyadenosine monohydrate', '2?-Deoxyadenosine monohydrate', ""9-(2'-Deoxy-beta-D-erythro-pentofuranosyl)adenine"", 'MLS000515799', 'MLS002695902', 'SCHEMBL431647', 'CHEMBL1575575', 'DTXSID801036040', 'HMS2269M24', 'HG1016', 's9351', 'AKOS015898954', 'AC-8211', 'CCG-267140', 'CS-W012399', 'HY-W011683', 'BP-58685', 'DS-14579', 'DB-028025', 'A810506', 'J-700308', '(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol hydrate', '(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-olhydrate', ""2'-deoxyadenosine"", ""2'-Deoxyadenosine monohydrate"", '16373-93-6']"	251.101839	-1.759830000000001	positive	mcebio	pluskal_mce_1D3_E5_id
PGOYMURMZNDHNS-MYPRUECHSA-N	PGOYMURMZNDHNS	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	Hederagenin	['Hederagenin', '465-99-6', 'Caulosapogenin', 'Hederagenol', 'Astrantiagenin E', 'Hederagenic acid', 'Hederagenine', 'NSC 24954', '4-epi-hederagenin', 'EINECS 207-369-9', 'UNII-RQF57J8212', 'CHEBI:69579', 'RQF57J8212', 'NSC-24954', '(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'HEDERAGENIN, (+)-', 'Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3b,4a)-', '(3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid', 'Olean-12-en-28-oic acid, 3beta,23-dihydroxy-', '(3beta)-3,23-dihydroxyolean-12-en-28-oic acid', 'Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-', 'Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3-beta,4-alpha)-', '(3beta,4alpha)-3,23-Dihydroxyolean-12-en-28-oic acid', 'Hederagenin,(S)', 'HEDERAGENIN [MI]', 'Olean-12-en-28-oic acid, 3.beta.,23-dihydroxy-', 'SCHEMBL359809', 'Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3.beta.,4.alpha.)-', 'CHEMBL486400', 'Hederagenin, >=97% (HPLC)', 'PGOYMURMZNDHNS-MYPRUECHSA-N', 'DTXSID301029412', 'HY-N0256', 'NSC24954', 'BDBM50442880', 'MFCD00017385', 's3899', 'AKOS016036289', 'CCG-269472', 'CS-5454', 'AS-68383', 'Olean-12-en-28-oic acid,23-dihydroxy-', 'H1645', 'NS00031617', '3ss,4a-3,23-Dihydroxyolean-12-en-28-oicAcid', 'A872247', 'Olean-12-en-28-oic acid, 3-beta,23-dihydroxy-', 'Q-100493', 'Q5697238', '3beta,4alpha-3,23-Dihydroxyolean-12-en-28-oic Acid', 'Olean-12-en-28-oic acid, 3-beta,23-dihydroxy-(6CI,7CI,8CI)', 'Olean-12-en-28-oic acid,23-dihydroxy-, (3.beta.,4.alpha.)-', '(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylicacid', '(4AS,6AS,6BR,8AR,9R,10S,12AR,12BR,14BS)-10-HYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID', 'Hederagenin', 'Hederagenin', '465-99-6']	472.35526	6.206000000000008	missing	mcebio	pluskal_mce_1D3_E5_id
DDGJUTBQQURRGE-UHFFFAOYSA-N	DDGJUTBQQURRGE	COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1	COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1	6-Demethoxytangeretin	"['6-Demethoxytangeretin', '6601-66-7', ""4',5,7,8-Tetramethoxyflavone"", '6-Demethoxytangeritin', ""5,7,8,4'-tetramethoxyflavone"", '5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one', 'Tetra-O-methylisoscutellarein', 'UNII-2U2U884D0P', '2U2U884D0P', ""5,7,8,4''-TETRAMETHOXYFLAVONE"", '4H-1-Benzopyran-4-one, 5,7,8-trimethoxy-2-(4-methoxyphenyl)-', '5,7,8-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one', 'Tetramethylisoscutellarein', 'SCHEMBL987020', 'CHEMBL556454', 'DTXSID20348077', 'CHEBI:228844', 'DDGJUTBQQURRGE-UHFFFAOYSA-N', 'HY-N4126', 'LMPK12111369', 'AKOS025287977', 'AC-34592', 'MS-25234', 'PD125557', 'CS-0032143', 'F21514', 'Q27255597', '5,7,8-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one #', '4,5,7,8-Tetramethoxyflavone', 'FT-0775781', '6-Demethoxytangeretin', '6-Demethoxytangeretin', '6601-66-7']"	342.110338	1.73621	positive	mcebio	pluskal_mce_1D3_E5_id
XBBRLCXCBCZIOI-DLBZAZTESA-N	XBBRLCXCBCZIOI	Nc1nnc(CNC2CC2c2ccc(OCc3ccccc3)cc2)o1	Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1	Vafidemstat	['Vafidemstat', '1357362-02-7', 'ORY-2001', 'Vafidemstat [INN]', 'LZ82JLT4UP', 'UNII-LZ82JLT4UP', '1,3,4-Oxadiazole-2-methanamine, 5-amino-N-((1R,2S)-2-(4-(phenylmethoxy)phenyl)cyclopropyl)-', '5-[[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]methyl]-1,3,4-oxadiazol-2-amine', '5-((((1R,2S)-2-(4-(benzyloxy)phenyl)cyclopropyl)amino)methyl)-1,3,4-oxadiazol-2-amine', '(1R,2S)-2-(4-(Benzyloxy)phenyl)-N-((5-imino-4,5-dihydro-1,3,4-oxadiazol-2-yl)methyl)cyclopropanamine', '1,3,4-Oxadiazole-2-methanamine, 4,5-dihydro-5-imino-N-((1R,2S)-2-(4-(phenylmethoxy)phenyl)cyclopropyl)-', '5-({[(1R,2S)-2-[4-(benzyloxy)phenyl]cyclopropyl]amino}methyl)-1,3,4-oxadiazol-2-amine', 'SCHEMBL528204', 'Vafidemstat (ORY-2001)?', 'CHEMBL4802155', 'XBBRLCXCBCZIOI-DLBZAZTESA-N', 'BCP29383', 'BDBM50594947', 'AKOS040742807', 'MS-25100', 'HY-112623', 'CS-0058593', 'G16394', 'ORY 2001; ORY-2001; ORY2001', 'A930244', '5-(((trans)-2-(4-(benzyloxy)phenyl)cyclopropylamino)methyl)-1,3,4-oxadiazol-2-amine', 'Vafidemstat', 'Vafidemstat', '1357362-02-7']	336.158626	1.86935	positive	mcebio	pluskal_mce_1D3_E6_id
IPYVPVIBAGRGSO-UHFFFAOYSA-O	IPYVPVIBAGRGSO	COc1c(O)ccc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	COc1c(O)ccc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	(11-((4-Hydroxy-3-methoxybenzoyl)oxy)undecyl)triphenylphosphonium	['(11-((4-Hydroxy-3-methoxybenzoyl)oxy)undecyl)triphenylphosphonium', '1254156-92-7', 'SCHEMBL4545189', 'NSC775613', 'NSC-775613', '1254044-38-6', 'Mito-apocynin (C11)', '(11-((4-Hydroxy-3-methoxybenzoyl)oxy)undecyl)triphenylphosphonium bromide', '11-(4-hydroxy-3-methoxybenzoyl)oxyundecyl-triphenylphosphanium;bromide', '(11-((4-Hydroxy-3-methoxybenzoyl)oxy)undecyl)triphenylphosphoniumbromide', 'MFCD32708521', 'HY-135869', 'CS-0115705', 'D81596', '(11-((4-Hydroxy-3-methoxybenzoyl)oxy)undecyl)triphenylphosphonium', 'Mito-apocynin (C11)', '1254044-38-6']	583.297173	7.083070000000007	positive	mcebio	pluskal_mce_1D3_E6_id
WENNXORDXYGDTP-UOUCMYEWSA-N	WENNXORDXYGDTP	CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(O)CCC56CC46CCC23C)O1	CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1	Cycloastragenol	['Cycloastragenol', '78574-94-4', 'Astramembrangenin', 'Cyclogalegenol', 'Cyclosiversigenin', 'Cyclogalegigenin', 'X37D9F2L0V', 'Cyclosieversigenin', '(3beta,6alpha,9beta,16beta,20R,24S)-20,24-epoxy-9,19-cyclolanostane-3,6,16,25-tetrol', '(2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-3-((2R,5S)-5-(2-Hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthrene-4,7,9-triol', '(2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-3-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethyltetradecahydro-1H,12H-cyclopenta[a]cyclopropa[e]phenanthrene-4,7,9-triol', '84605-18-5', 'Cycloastragenol, >=98% (HPLC)', '(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol', 'UNII-X37D9F2L0V', 'SCHEMBL365107', 'CHEMBL4171632', 'CYCLOASTRAGENOL [WHO-DD]', 'CHEBI:71314', 'WENNXORDXYGDTP-UOUCMYEWSA-', 'DTXSID301029686', 'HY-N1485', 'MFCD24849201', 's4981', 'AKOS030524082', 'CCG-269619', '9,19-Cyclolanostane-3,6,16,25-tetrol, 20,24-epoxy-,(3b,6a,16b,20R,24S)-', '1ST40188', 'DS-19394', 'J427.606J', 'C3469', 'CS-0017026', 'A864051', 'Q3979404', '(3b,6a,16b,24R)-20,24-Epoxy-9,19-cyclolanostane-3,6,16,25-tetrol;Cyclogalagenin', '(3beta,6alpha,16beta,20R,24S)-20,24-Epoxy-9,19-cyclolanostane-3,6,16,25-tetrol', '(3.BETA.,6.ALPHA.,16.BETA.,20R,24S)-20,24-EPOXY-9,19-CYCLOLANOSTANE-3,6,16,25-TETROL', '9,19-CYCLOLANOSTANE-3,6,16,25-TETROL, 20,24-EPOXY-, (3.BETA.,6.ALPHA.,16.BETA.,20R,24S)-', 'InChI=1/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1', 'Cycloastragenol', 'Astramembrangenin', '78574-94-4']	490.365825	4.436600000000004	positive	mcebio	pluskal_mce_1D3_E6_id
OEXHQOGQTVQTAT-PDRSHUBSSA-N	OEXHQOGQTVQTAT	CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CC(C)[N+]1(C)C2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2	CHEMBL4576512	['CHEMBL4576512', 'AB01563266_01', '22254-24-6', 'Ipratropium (bromide)', 'HY-B0241', 'CCG-212658', 'Sch 1000', 'CHEMBL4576512', 'Ipratropium (bromide)', '22254-24-6']	332.22202	2.7993900000000007	positive	mcebio	pluskal_mce_1D3_E6_id
HXDOZKJGKXYMEW-UHFFFAOYSA-N	HXDOZKJGKXYMEW	CCc1ccc(O)cc1	CCc1ccc(O)cc1	4-ETHYLPHENOL	['4-ETHYLPHENOL', '123-07-9', 'p-Ethylphenol', 'Phenol, 4-ethyl-', 'Phenol, p-ethyl-', '1-Ethyl-4-hydroxybenzene', '1-Hydroxy-4-ethylbenzene', 'para-Ethylphenol', '4-Hydroxyphenylethane', '4-ethyl-phenol', 'FEMA No. 3156', 'Paraethylphenol', 'Phenol, 3(or 4)-ethyl-', 'MFCD00002393', 'AGG7E6G0ZC', '29471-88-3', 'DTXSID4021977', 'CHEBI:49584', 'BENZENE,1-ETHYL,4-HYDROXY', 'NSC-62012', 'DTXCID801977', '4-Hydroxyethylbenzene', 'Hydroxyphenylethane, p-', '4-ethyl phenol', 'CAS-123-07-9', 'HSDB 5598', 'EINECS 204-598-6', 'UNII-AGG7E6G0ZC', 'NSC 62012', 'BRN 1363317', '4-ethylphenole', 'AI3-26063', 'p-ethyl phenol', '4-ethyl- phenol', '4-ethyl-phenyl alcohol', '2ra6', '4-ETILFENOL', '(4-hydroxyphenyl)ethane', '4-Ethylphenol, 99%', 'bmse000681', 'P-HYDROXYETHYLBENZENE', 'SCHEMBL28713', 'P-ETHYLPHENOL [FHFI]', '4-06-00-03020 (Beilstein Handbook Reference)', '4-ETHYLPHENOL [HSDB]', 'BIDD:ER0028', '(P-HYDROXYPHENYL)ETHANE', 'CHEMBL108475', 'SGCUT00257', '4-Ethylphenol, >=98%, FG', 'AMY8780', 'NSC62012', 'P-ETHYLPHENOL [EP IMPURITY]', 'to_000047', 'Tox21_201533', 'Tox21_302986', 'p-Ethylphenol, 4-Hydroxyphenylethane', 's6308', 'STL194291', '4-Ethylphenol, >=97.0% (GC)', 'AKOS000120205', 'CCG-356389', 'CS-W013552', 'HY-W012836', 'NCGC00249062-01', 'NCGC00256558-01', 'NCGC00259083-01', 'BS-14729', '4-Ethylphenol 10 microg/mL in Acetonitrile', '4-Ethylphenol 1000 microg/mL in Methanol', 'DB-003481', 'METACRESOL IMPURITY K [EP IMPURITY]', 'E0159', 'NS00010739', 'EN300-20678', 'D70486', '4-Ethylphenol, PESTANAL(R), analytical standard', 'Q409853', 'W-108417', 'F1908-0166', 'Z104479728', 'InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H', '152399-67-2', 'ETY', '4-ETHYLPHENOL-D10', '4-ETHYLPHENOL-2,3,5,6-D4, OD', 'FT-0618420', '4-ETHYLPHENOL', '4-Ethylphenol', '123-07-9']	122.073165	1.43748	missing	mcebio	pluskal_mce_1D3_E6_id
KDCGOANMDULRCW-UHFFFAOYSA-N	KDCGOANMDULRCW	c1ncc2[nH]cnc2n1	c1ncc2[nH]cnc2n1	Purine	['Purine', '7H-Purine', '120-73-0', '9H-Purine', '1H-Purine', '149297-77-8', 'Isopurine', '7H-Imidazo(4,5-d)pyrimidine', 'beta-Purine', 'Imidazo(4,5-d)pyrimidine', '7H-Purine (9CI)', '9H-Purine (VAN)', '3,5,7-TRIAZAINDOLE', '3H-purine', 'NSC 753', '6H-Imidazo(4,5-d)pyrimidine', 'purine-ring', 'Purine base', '.beta.-Purine', 'X 128', '6H-Imidazo[4,5-d]pyrimidine', '51953-03-8', 'MFCD00079221', 'W60KTZ3IZY', '7H-Imidazo[4,5-d]pyrimidine', 'CHEBI:17258', 'NSC-753', 'Imidazo[4,5-d]pyrimidine', 'purin', '1H-Purine (9CI)', 'EINECS 204-421-2', 'UNII-W60KTZ3IZY', '3H-Imidazo(4,5-d)pyrimidine', 'AI3-50208', '3,7-Triazaindole', 'Purine, 98%', 'bmse000454', '1H-PURINE [MI]', 'SCHEMBL3157', '{Imidazo[4,5-d]pyrimidine}', 'CHEMBL302239', 'NSC753', 'DTXSID5074470', 'SCHEMBL16858279', 'CHEBI:35586', 'CHEBI:35588', 'CHEBI:35589', '{6H-Imidazo[4,5-d]pyrimidine}', 'WLN: T56 BM DN FN HNJ', '{7H-Imidazo[4,} 5-d]pyrimidine', 's6359', 'AKOS006223506', 'AKOS015913555', 'AB03029', 'CS-W008627', 'Purine, puriss., >=98.5% (HPLC)', 'AS-12907', 'HY-34431', 'SY064527', 'DB-049810', 'DB-264103', 'DB-264251', 'AM20080144', 'NS00014911', 'F87042', 'A804577', 'A919833', 'AC-907/25014050', 'Q188261', 'J-200113', '1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21', 'Z1203730725', 'InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9', 'FT-0656827', 'Purine (6CI,8CI); 3,5,7-Triazaindole; 3H-Imidazo[4,5-d]pyrimidine; 6H-Imidazo[4,5-d]pyrimidine; 7H-Purine; Isopurine; NSC 753; β-Purine', 'Purine', 'Purine', '120-73-0']	120.043596	-0.0755200000000002	both	mcebio	pluskal_mce_1D3_E6_id
SNPLKNRPJHDVJA-UHFFFAOYSA-N	SNPLKNRPJHDVJA	CC(C)(CO)C(O)C(=O)NCCCO	CC(C)(CO)C(O)C(=O)NCCCO	DL-Panthenol	['DL-Panthenol', 'panthenol', '16485-10-2', 'DL-Pantothenol', '2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide', 'DL-Pantothenyl alcohol', 'Panthenolum', 'Panthenol, racemic', 'Pantenol', 'Pantenolo', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-', 'Alcool DL-pantotenilico', '62507-76-0', 'Pantenol [INN-Spanish]', 'Panthenolum [INN-Latin]', 'UNII-WV9CM0O67Z', 'EINECS 240-540-6', 'WV9CM0O67Z', '2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'NSC-759899', 'DTXSID3044598', 'PANTHENOL, DL-', 'MFCD00002944', 'DTXCID1024598', '(+-)-Pantothenyl alcohol', 'EC 240-540-6', 'DL-Pantothenol;DL-Pantothenyl alcohol', 'NSC 759899', 'Panthenol [USAN:USP:INN:BAN:JAN]', 'Pantenol (INN-Spanish)', 'Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, DL-', 'Panthenolum (INN-Latin)', 'PANTHENOL (MART.)', 'PANTHENOL [MART.]', 'Pantenolo [DCIT]', 'Panthenol , DL-form', 'PANTHENOL (USP MONOGRAPH)', 'PANTHENOL [USP MONOGRAPH]', 'PANTHENOL, RACEMIC (USP-RS)', 'PANTHENOL, RACEMIC [USP-RS]', 'pantothenylol alcohol', 'component of Zentinic', 'Panthenol (USAN:USP:INN:BAN:JAN)', 'Dexpanthenol [USAN)', 'SMR000857333', 'Alcool DL-pantotenilico [Italian]', 'SR-05000001760', 'Purple Toner', 'd,l- panthenol', 'NCGC00186658-01', 'ELF Perm', 'Roota Re F Tonic', 'Roota Re V Tonic', 'AAPE Hair Ampoule', 'Roota Re F for men', 'BREXTEM H', 'Roota Re V for women', '2,3-dimethylbutyramide', 'DL-Panthenol, 99%', 'Panthenol (USP/INN)', 'PANTHENOL [INN]', 'PANTHENOL [INCI]', 'PANTHENOL [USAN]', '(+-)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'PANTHENOL [VANDF]', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (+)- (9CI)', 'DL-PANTHENOL [FCC]', 'PANTHENOL [WHO-DD]', 'NGF 574H HAIR', 'SCHEMBL15567', 'DL-PANTHENOL [VANDF]', 'MLS001336015', 'MLS001336016', 'SHINMO SAENGBALEUM HAIR', 'NGF 574H HAIR TONIC', '(R)-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'CHEMBL1371937', 'D-(+)-2,3-dimethylbutyramide', 'HMS2093B14', 'HMS2234M16', 'HMS3371M11', 'Pharmakon1600-01505420', 'Pharmakon1600-01505656', 'SHINMO SAENGBALEUM TREATMENT', '(+/-)-PANTOTHENYL ALCOHOL', 'HY-B1024', 'Tox21_302660', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (+-)-', 'NSC759127', 'NSC759899', 's4566', 'AKOS015841508', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (+/-)-', 'CCG-213502', 'CS-4541', 'NSC-759127', 'SB44496', 'ReOrganic Eyelash Growth Boosting Serum', 'NCGC00256864-01', 'AS-56363', 'SBI-0206818.P001', 'CAS-16485-10-2', 'ZHANGGUANG 101 HAIR FOLLICLE TONIC', 'NS00000985', 'P1318', 'A19436', 'D03726', 'H11256', 'AB00918367_05', 'A810597', 'Q196473', 'Q-201031', 'SR-05000001760-1', 'SR-05000001760-3', '3-(2,4-Dihydroxy-3,3-dimethylbutyramido)-1-propanol', 'BRD-A59413292-001-04-1', 'Butanamide,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-', '(+/-)-2,4-Dihydroxy-3,3-dimethylbutyric 3-hydroxypropylamide', '3,3-dimethyl-2,4-bis(oxidanyl)-N-(3-oxidanylpropyl)butanamide', 'D-2,4-Dihydroxy-3,3-dimethyl-N-(3-hydroxypropyl)butyramide', 'Dl-2 4-Dihydroxy-N-(3-Hydroxypropyl)-3 3-Dimethylbutyramide', '(+/-)-2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'Butanamide,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (R)-', 'Butyramide,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, D-(+)-', 'Panthenol, racemic, United States Pharmacopeia (USP) Reference Standard', '(+/-)-alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide', 'BUTYRAMIDE, .ALPHA.,.GAMMA.-DIHYDROXY-N-(3-HYDROXYPROPYL)-.BETA.,.BETA.-DIMETHYL-', 'BUTYRAMIDE, 2,4-DIHYDROXY-N-(3-HYDROXYPROPYL)-3,3-DIMETHYL-, (+/-)-', 'NSC302962', 'NSC-302962', '(R)-2,4-Dihydroxy-3,3-dimethylbutyric 3-hydroxypropylamide', 'Dexpanthenol (Pantothenyl Alcohol)', 'STL453540', 'DA-09547', 'DB-056494', 'FT-0625499', 'FT-0625596', 'FT-0693817', 'Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3', 'DL-Pantothenol; DL-Pantothenyl alcohol', 'DL-Panthenol', 'DL-Panthenol', '16485-10-2']	205.131408	-1.1355999999999995	both	mcebio	pluskal_mce_1D3_E6_id
PEYUIKBAABKQKQ-FQZPYLGXSA-N	PEYUIKBAABKQKQ	c1cc2c(cc1C1OCC3C(c4cc5c(cc4)OCO5)OCC13)OCO2	c1cc2c(cc1[C@H]1OC[C@@H]3[C@H]1CO[C@H]3c1cc3c(cc1)OCO3)OCO2	(-)-Asarinin	"['(-)-Asarinin', '133-04-0', 'Asarinin', 'l-asarinin', 'Xanthoxyln S', '333JW641ML', ""1,3-Benzodioxole,5,5'-[(1R,3aS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-"", ""5,5'-[(1R,3aS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-1,3-benzodioxole"", 'Episesamin', '(-)-Episesamin', 'UNII-333JW641ML', 'CCRIS 8100', 'ASARININ [MI]', 'ASARININ, (-)-', 'SCHEMBL6704290', 'CHEMBL1572261', 'DTXSID501033823', 'HY-N0701', 'MFCD00198067', 's5467', 'AKOS000278098', 'CCG-268080', 'NCGC00017230-02', 'NCGC00142464-01', '1ST40196', 'AC-34863', 'AS-76457', 'CS-0009717', 'Q27256222', '(1RS,3aRS,4SS,6aRS)-1,4-bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan', ""1,3-BENZODIOXOLE, 5,5'-((1R,3AS,4S,6AS)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-"", ""1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1R-(1.ALPHA.,3A.ALPHA.,4.BETA.,6A.ALPHA.))-"", ""1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1R-(1alpha,3aalpha,4beta,6aalpha))-"", '5-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole', 'pseudocubebin', 'Eleutheroside B4', '(-)-Asarinin', '(-)-Asarinin', '133-04-0']"	354.110338	1.2601399999999998	missing	mcebio	pluskal_mce_1D3_E6_id
WFDXOXNFNRHQEC-GHRIWEEISA-N	WFDXOXNFNRHQEC	COC=C(C(=O)OC)c1ccccc1Oc1ncnc(Oc2ccccc2C#N)c1	CO/C=C(/C(=O)OC)c1ccccc1Oc1ncnc(Oc2ccccc2C#N)c1	Azoxystrobin	['Azoxystrobin', '131860-33-8', 'Amistar', 'Bankit', 'Quadris', 'Heritage', 'Icia-5504', 'Azoxystrobin [ISO]', 'CHEBI:40909', 'HSDB 7017', 'TCMDC-125883', 'UNII-NYH7Y08IPM', 'ICI-A 5504', 'NYH7Y08IPM', '215934-32-0', 'DTXSID0032520', 'EINECS Annex I Index 607-256-00-X', 'Benzeneacetic acid, 2-((6-(2-cyanophenoxy)-4-pyrimidinyl)oxy)-alpha-(methoxymethylene)-, methyl ester, (E)-', 'Benzeneacetic acid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-alpha-(methoxymethylene)-, methyl ester, (alphaE)-', 'DTXCID8012520', 'ICI-A-5504', 'DNDI1511705', 'Methyl (E)-2-(2-(6-(2-cyanopheoxy)pyrimidin-4-yloxy)phenyl)-3-methoxypropenoate', 'METHYL (E)-2-[2-[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXYPHENYL]-3-METHOXY -PROP-2-ENOATE', 'NCGC00163818-04', 'methyl (2E)-2-(2-(6-(2-cyanophenoxy)pyrimidin-4-yloxy)phenyl)-3-methoxyacrylate', 'methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate', 'methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxyacrylate', 'azoxy-strobin', '(alphaE)-2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-alpha-(methoxymethylene) benzeneacetic acid methyl ester', 'Benzeneacetic acid, 2-((6-(2-cyanophenoxy)-4-pyrimidinyl)oxy)-alpha-(methoxymethylene)-, methyl ester, (alphaE)-', 'METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE', 'Azoxystrobine x', '1sqb', 'Bankit; Cruiser Extreme;ICI-A 5504', 'methyl (2E)-2-(2-((6-(2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyprop-2-enoate', 'methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate', 'methyl (e)-2-(2-(6-(2-cyanophenoxy)pyrimidin-4-yloxy)phenyl)-3-methoxyacrylate', 'methyl (E)-2-{2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl}-3-methoxyacrylate', '(alphaE)-2-((6-(2-cyanophenoxy)-4-pyrimidinyl)oxy)-alpha-(methoxymethylene) benzeneacetic acid methyl ester', '40 - Fungicides', 'AZOXYSTROBIN [MI]', 'AZOXYSTROBIN [HSDB]', 'SCHEMBL18823', 'SCHEMBL55087', 'CHEMBL230001', 'AMY3587', 'HY-B0849', 'Tox21_400087', 'BDBM50487147', 'MFCD08277047', 'AKOS015900562', 'DB07401', 'KS-5365', 'methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate', 'USEPA/OPP Pesticide Code: 128810', 'Azoxystrobin 1000 microg/mL in Acetone', 'Azoxystrobin 1000 microg/mL in Toluene', 'NCGC00163818-01', 'NCGC00163818-02', 'NCGC00163818-03', 'NCGC00163818-05', 'AC-24498', 'Azoxystrobin 10 microg/mL in Cyclohexane', 'ANNEX I INDEX 607-256-00-X', 'DB-319749', 'CAS-131860-33-8', 'CS-0012863', 'NS00009778', 'C18558', 'F20623', 'Azoxystrobin, PESTANAL(R), analytical standard', 'A806322', 'J-006072', 'J-519625', 'Q2013860', 'Azoxystrobin, certified reference material, TraceCERT(R)', '(E)-methyl 2-(2-(6-(2-cyanophenoxy)pyrimidin-4-yloxy)phenyl)-3-methoxyacrylate', '(E)-methyl 2-[2-(6- (2-cyanophenoxy)pyrimidin-4-yloxy)phenyl]-3-methoxypropenoate', '(E)-methyl 2-[2-(6-(2-cyanophenoxy)pyrimidin-4-yloxy)pheny]-3-methoxypropenoate', '(E)-methyl 2-[2-(6-(2-cyanophenoxy)pyrimidin-4-yloxy)phenyl]-3-methoxypropenoate', 'Methyl (2E)-2-(2-{[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy}phenyl)-3-methoxyacrylate', 'Methyl (e)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl ]oxyphenyl ]-3-methoxy -prop-2-enoate', 'methyl (E)-2-{2-[6-(2-cyano-phenoxy)pyrimidin-4-yloxy]phenyl}-3-methoxyacrylate', 'Methyl(E)-2-(2-(6-(2-cyanophenoxy)pyrimidin-4-yloxy)phenyl)-3-methoxyacrylate', '(.ALPHA.E)-2-((6-(2-CYANOPHENOXY)-4-PYRIMIDINYL)OXY)-.ALPHA.-(METHOXYMETHYLENE)BENZENEACETIC ACID METHYL ESTER', '(alphaE)-2-((6-(2-CYANOPHENOXY)-4-PYRIMIDINYL)OXY)-alpha-(METHOXYMETHYLENE)BENZENEACETIC ACID METHYL ESTER', '(E)-2-[2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]phenyl]-3-methoxy-2-propenoic acid methyl ester', 'METHYL (.ALPHA.E)-2-((6-(2-CYANOPHENOXY)-4-PYRIMIDINYL)OXY)-.ALPHA.-(METHOXYMETHYLENE)BENZENEACETATE', 'METHYL (alphaE)-2-((6-(2-CYANOPHENOXY)-4-PYRIMIDINYL)OXY)-alpha-(METHOXYMETHYLENE)BENZENEACETATE', 'Azoxystrobin', 'Azoxystrobin', '131860-33-8']	403.116821	2.13412	positive	mcebio	pluskal_mce_1D3_E6_id
VVOIQBFMTVCINR-WWMZEODYSA-N	VVOIQBFMTVCINR	CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	DESOXYCORTICOSTERONE PIVALATE	['DESOXYCORTICOSTERONE PIVALATE', '808-48-0', 'DOCP', 'Deoxycortone pivalate', 'DTMA', 'Desoxycortone pivalate', 'Deoxycorticosterone pivalate', '11-Deoxycorticosterone pivalate', 'Deoxycortone trimethylacetate', 'Desoxycorticosterone trimethylacetate', 'Neodin-depositum', 'Cortexone M', 'Percorten M', 'Deoxycorticosterone trimethylacetate', 'Percorten Pivalate', '11-Deoxycorticosterone, pivalate', 'Percorten V', 'Desoxycorticosteronepivalate', '11-Deoxy Corticosterone Pivalate', 'NSC 95278', 'ZYCORTAL', 'DTXSID8046036', 'UNII-16665T4A2X', 'CHEBI:50782', '21-(2,2-Dimethyl-1-oxopropoxy)pregn-4-ene-3,20-dione', 'Desoxycorticosterone pivalate (USP)', 'EINECS 212-366-0', '16665T4A2X', 'BRN 3174879', '3,20-dioxopregn-4-en-21-yl 2,2-dimethylpropanoate', 'DTXCID6026036', 'Pregn-4-ene-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)-', '4-08-00-02196 (Beilstein Handbook Reference)', 'Desoxycorticosterone pivalate [USP]', 'NSC-95278', 'DESOXYCORTICOSTERONE TRIMETHYL ACETATE', '[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate', 'DESOXYCORTONE PIVALATE (MART.)', 'DESOXYCORTONE PIVALATE [MART.]', 'Percorten (TN)', 'DESOXYCORTICOSTERONE PIVALATE (USP-RS)', 'DESOXYCORTICOSTERONE PIVALATE [USP-RS]', 'DESOXYCORTICOSTERONE PIVALATE (USP MONOGRAPH)', 'DESOXYCORTICOSTERONE PIVALATE [USP MONOGRAPH]', 'DESOXYCORTONE PIVALATE (EMA EPAR VETERINARY)', 'DESOXYCORTONE PIVALATE [EMA EPAR VETERINARY]', 'Percorten-V', 'NCGC00159355-02', 'Zycortal Suspension', 'Corticosterone, deoxy-, pivalate (6CI,7CI)', 'Doc Pivalate pound>>DOCP', 'desoxycorticosterone-pivalate', 'desoxycorticosterone pivalatae', 'SCHEMBL120007', 'CHEMBL1200592', 'Corticosterone, deoxy-, pivalate', 'VVOIQBFMTVCINR-WWMZEODYSA-N', 'Tox21_111599', 'AKOS032428733', 'DB01134', 'DESOXYCORTONE PIVALATE [WHO-DD]', '3,20-Dioxopregn-4-en-21-yl pivalate', 'NCGC00160511-01', 'CAS-808-48-0', 'DESOXYCORTICOSTERONE PIVALATE [MI]', 'MS-27182', 'HY-107917', 'CS-0030864', 'DESOXYCORTICOSTERONE PIVALATE [VANDF]', 'NS00022807', 'D03699', 'G12465', 'EN300-1068306', 'A839987', 'DESOXYCORTICOSTERONE PIVALATE [GREEN BOOK]', 'DESOXYCORTICOSTERONE PIVALATE [ORANGE BOOK]', 'W-104224', 'Q27092729', 'Z2379810073', '[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate', '2-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 2,2-dimethylpropanoate', 'DESOXYCORTICOSTERONE PIVALATE', 'Desoxycorticosterone pivalate', '808-48-0']	414.27701	5.292900000000006	missing	mcebio	pluskal_mce_1D3_E6_id
VHXNKPBCCMUMSW-FQEVSTJZSA-N	VHXNKPBCCMUMSW	CCC1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c([N+](=O)[O-])ccc4	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c([N+](=O)[O-])ccc4	Rubitecan	"['Rubitecan', '9-Nitrocamptothecin', '91421-42-0', '9-nitro-20(S)-camptothecin', 'Orathecin', '9-NC', 'Camptogen', 'RFS 2000', 'RFS-2000', ""(S)-4-Ethyl-4-hydroxy-10-nitro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'CHEBI:90225', 'RFS2000', '9-nitro-(20S)-camptothecin', 'H19C446XXB', '9-nitro-20-(S)-camptothecin', 'DTXSID7046752', 'RFS 2000;9-Nitrocamptothecin', ""(s)-4-ethyl-4-hydroxy-10-nitro-1h-pyrano[3',4':6,7]-indolizino[1,2-b]quinoline-3,14(4h,12h)-dione"", '9NC', 'NCGC00167969-01', ""(4s)-4-ethyl-4-hydroxy-10-nitro-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4h,12h)-dione"", ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-nitro-, (4S)-"", 'Rubitecan [USAN]', 'Rubitecan [USAN:INN]', 'rubitecanum', 'UNII-H19C446XXB', 'MFCD06656294', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-9-nitro-"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-9-nitro-"", '9-nitro camptothecin', 'RUBITECAN [INN]', 'RUBITECAN [MI]', 'Rubitecan (USAN/INN)', 'RUBITECAN [MART.]', 'RUBITECAN [WHO-DD]', 'SCHEMBL8640', 'ethyl-hydroxy-nitro-[?]dione', 'CHEMBL77305', 'Camptothecin, 9-nitro-20(S)', 'DTXCID5026752', 'WLZ3809', 'VHXNKPBCCMUMSW-FQEVSTJZSA-N', 'BCP06207', 'EX-A4326', 'Tox21_112597', 'BDBM50248354', 's2288', 'AKOS015895332', 'AKOS025149224', 'DB06159', 'ST-2617', 'NCGC00167969-02', 'NCGC00167969-03', 'AC-13389', 'AC-25083', 'AC-33157', 'AS-14856', 'HY-13744', 'CAS-91421-42-0', 'CS-0007769', 'N0822', 'D04031', 'A847954', 'Q510113', 'Q-100889', 'BRD-K79821389-001-01-9', '9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000', '(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione', ""(S)-4-ethyl-4-hydroxy-10-nitro-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione"", ""(S)-4-Ethyl-4-hydroxy-10-nitro-1H-pyrano[3\\',4\\':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", '86639-62-5', 'Nitrocamptothecin', 'RFS 2000; 9-Nitrocamptothecin', 'Rubitecan', 'Rubitecan', '91421-42-0']"	393.096085	1.5345099999999998	missing	mcebio	pluskal_mce_1D3_E7_id
HJBWJAPEBGSQPR-GQCTYLIASA-N	HJBWJAPEBGSQPR	COc1c(OC)cc(C=CC(=O)O)cc1	COc1c(OC)cc(/C=C/C(=O)O)cc1	3,4-DIMETHOXYCINNAMIC ACID	"['3,4-DIMETHOXYCINNAMIC ACID', '2316-26-9', '14737-89-4', 'Dimethylcaffeic acid', '(E)-3-(3,4-dimethoxyphenyl)acrylic acid', '(E)-3,4-dimethoxycinnamic acid', 'Caffeic acid dimethyl ether', '3,4-Dimethoxycinnamicacid', '2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (2E)-', '3,4-Dimethoxycinnamic acid, predominantly trans', '(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid', '(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid', 'Dimethyl caffeic acid', '3-(3,4-Dimethoxyphenyl)-2-propenoic Acid', 'trans-3,4-Dimethoxycinnamic acid', '(2E)-3-(3,4-dimethoxyphenyl)acrylic acid', '2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-', ""(E)-3',4'-Dimethoxycinnamic acid"", '3,4-Dimethoxycinnamic acid, (E)-', 'MFCD00004387', 'BVZ841PVJL', '(e)-3-(3,4-dimethoxyphenyl)-2-propenoic acid', '3,4-Dimethoxyphenyl-2-propenoic acid', '3-(3,4-dimethoxyphenyl)acrylic acid', '3, 4-Dimethoxycinnamic acid', '3-(3,4-Dimethoxyphenyl)propenoic acid', 'CHEMBL320295', 'CHEBI:86549', '(E)-O-Methylferulic acid', 'NSC4323', '3,4-dimethoxy-trans-cinnamic acid', 'NSC-4323', 'o-Methylferulic acid', 'NSC-43569', 'Cinnamic acid,4-dimethoxy-', '(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid', '2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (E)-', '2-Propenoic acid,4-dimethoxyphenyl)-', 'SMR000112198', '3-(3,4-dimethoxyphenyl)prop-2-enoic acid', '1185241-38-6', 'UNII-BVZ841PVJL', 'EINECS 238-801-4', 'Spectrum5_000142', 'bmse010210', ""O,O'-Dimethylcaffeic Acid"", '3,4-dimethoxy-cinnamic acid', 'SCHEMBL81317', 'BSPBio_001672', 'SPECTRUM210567', 'MLS000570053', 'MLS002695959', 'BIDD:ER0423', 'SPECTRUM1505130', ""3',4'-dimethoxycinnamic acid"", 'E)-3,4-Dimethoxycinnamic acid', '3,4-Dimethoxycinnamic acid, 8CI', 'DTXSID501016475', 'HMS2268F17', 'AMY32184', 'HY-N1778', 'NSC43569', 'AC7547', 'BBL009859', 'BDBM50341141', 'CCG-38678', 's9341', 'STK298625', 'AKOS000119628', 'AC-8314', 'CS-W020726', 'SDCCGMLS-0066525.P001', 'NCGC00095522-01', 'NCGC00095522-02', 'NCGC00095522-03', 'NCGC00095522-06', 'LS-13947', 'D1728', 'NS00015131', '(E)-3-(3,4-Dimethoxy-phenyl)-acrylic acid', 'EN300-16808', 'A21728', 'CINNAMIC ACID, 3,4-DIMETHOXY-, (E)-', 'EN300-367322', '3-(3,4-Dimethoxyphenyl)-(E)-2-Propenoic acid', '(E)-3-(3 pound not4-Dimethoxyphenyl)acrylic acid', '3,4-Dimethoxycinnamic acid (O-Methylferulic acid)', '3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 9CI', '7R-0613', 'A884433', 'SR-01000712420', '2-Propenoic acid,3-(3,4-dimethoxyphenyl)-,(2E)-', 'J-010506', 'SR-01000712420-2', 'W-107420', '(2E)-(3,4-DIMETHOXYPHENYL)-2-PROPENOIC ACID', '3,4-Dimethoxycinnamic acid, predominantly trans, 99%', 'BRD-K96256403-001-05-0', 'Q15410159', '49C7DB89-C3D8-411B-B043-A8335FDDD98E', 'F3095-1806', 'TRANS-3-(3,4-DIMETHOXYPHENYL)-2-PROPENOIC ACID', 'Z2573653932', 'InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4', '3,4-Dimethoxy cinnamic acid', '3-(3,4-dimethoxy-phenyl)-acrylic acid', '3,4-Dimethoxybenzeneacrylic acid', 'ACT13062', 'ALBB-004705', '2-Propenoic acid,3-(3,4-dimethoxyphenyl)-,(E)-', '3,4-DIMETHOXYCINNAMIC ACID', '3,4-Dimethoxycinnamic acid', '2316-26-9']"	208.073559	0.8220700000000001	missing	mcebio	pluskal_mce_1D3_E7_id
OPGCOAPTHCZZIW-UHFFFAOYSA-N	OPGCOAPTHCZZIW	CCOC(=O)C1=NN(c2c(Cl)cc(Cl)cc2)C(C)(C(=O)OCC)C1	CCOC(=O)C1=NN(c2c(Cl)cc(Cl)cc2)C(C)(C(=O)OCC)C1	Mefenpyr-diethyl	['Mefenpyr-diethyl', '135590-91-9', 'Diethyl 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate', 'Mefenpyr-diethyl [ISO]', 'Diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate', 'RHH2Z9715C', 'DTXSID6037564', '1-(2,4-Dichlorophenyl)-4,5-dihydro-5-methyl-1H-pyrazole-3,5-dicarboxylic diethyl ester', 'diethyl (5R)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate', 'UNII-RHH2Z9715C', 'C16H18Cl2N2O4', '1-(2,4-Dichlorophenyl)-4,5-dihydro-5-methyl-1H-pyrazole-3,5-dicarboxylic acid diethyl ester', 'EC 603-923-2', 'SCHEMBL23722', '1H-Pyrazole-3,5-dicarboxylic acid, 1-(2,4-dichlorophenyl)-4,5-dihydro-5-methyl-, diethyl ester', 'MEFENPYR-DIETHYL [MI]', 'CHEMBL1895160', 'DTXCID4017564', '1-(3,4-Dic', '(R)-homo-beta-alaninehydrochloride', 'Tox21_304023', 'MFCD09753375', 'AKOS015900312', 'AKOS025244076', 'Diethyl1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate', 'NCGC00163723-01', 'NCGC00356957-01', 'AC-18020', 'AS-17450', 'DB-085140', 'HY-136376', 'CAS-135590-91-9', 'CS-0128852', 'M2604', 'NS00000557', 'O11717', 'A886990', 'EN300-18709620', 'J-006728', 'Mefenpyr-diethyl, PESTANAL(R), analytical standard', 'Q1916946', 'Z2941370749', 'Diethyl 1-(3,4-Dichlorophenyl)-5-methyl-2-pyrazoline-3,5-dicarboxylate', '3,5-diethyl 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate', 'Diethyl (RS)-1-(2,4-dichlorophenyl)-5-methyl-2-pyrazoline-3,5-dicarboxilate', 'diethyl (rs)-1-(2,4-dichlorophenyl)-5-methyl-2-pyrazoline-3,5-dicarboxylate', 'Diethyl -1-(2,4-dichlorophenyl)-4,5-dihyfro-5-methyl-1H-pyrazole-3,5-dicarboxilate', 'diethyl 1-(2,4-dichlorophenyl)-4,5-dihydro-5-methyl-1H-pyrazole-3,5-dicarboxylate', 'HOE-107892', 'FT-0688140', 'Mefenpyr-diethyl', 'Mefenpyr-diethyl', '135590-91-9']	372.064362	3.063790000000002	positive	mcebio	pluskal_mce_1D3_E7_id
QHBZHVUGQROELI-SOFGYWHQSA-N	QHBZHVUGQROELI	O=C(O)C=CCCCCCCCO	O=C(O)/C=C/CCCCCCCO	14113-05-4	['14113-05-4', '10-Hydroxy-2-decenoic acid', '10-hydroxydec-2-enoic acid', '765-01-5', 'Royal jelly acid', '(E)-10-hydroxydec-2-enoic acid', '(E)-10-Hydroxy-2-decenoic acid', '2-Decenoic acid, 10-hydroxy-, (2E)-', 'trans-10-Hydroxy-2-decenoic acid', '10-Hydroxydecenoic acid', 'Queen Bee Acid', '10-Hydroxy-2-decylenic acid', '10-hydroxy-2E-decenoic acid', '10-HDA', '10-hydroxy-trans-2-decenoic acid', '76B519G7TJ', '(2E)-10-hydroxydec-2-enoic acid', 'NSC-87516', 'Royaljellyacid', 'UNII-76B519G7TJ', 'MFCD00204506', 'NSC87516', 'NSC 87516', '2-Decenoic acid, 10-hydroxy-, (E)-', 'Queen Bee Acid;(E)-10-Hydroxy-2-decenoic acid', 'SCHEMBL285440', 'CHEBI:78668', '10-Hydroxy-2(E)-decenoic acid', 'DTXSID601045504', 'trans-10-hydroxydec-2-enoic acid', '(E)-10-oxidanyldec-2-enoic acid', 'AMY22616', 'HY-N1363', '10-Hydroxy-2-Decenoic Acid ,(S)', 'LMFA01050157', 's3827', 'AKOS006282270', 'AKOS025310134', '(2E)-10-Hydroxy-2-decenoic acid #', 'CCG-266478', 'HY-W592871', '10-HYDROXYDECENOIC ACID [INCI]', '1ST40115', 'AC-15652', 'AC-34577', 'AS-13924', 'AS-58742', '(E)-10-hydroxydec-2-enoic acid;10-HDA', '10-HYDROXY-DEC-(E)-2-ENOIC ACID', 'CS-0016772', 'CS-0648816', 'H1337', 'NS00096511', 'N-(2,4,6-trichlorophenoxy)ethyl-N-propylamine', 'O10366', 'EN300-1704333', 'A807734', 'A838726', 'A865474', 'J-007465', 'Q16908844', 'Z1198152019', '(EZ)-10-Hydroxydec-2-enoic acid', '10H2DA', '(E)-10-Hydroxy-2-decenoic acid, 98%, from honey', 'Queen Bee Acid; (E)-10-Hydroxy-2-decenoic acid', '14113-05-4', 'Royal Jelly acid', '14113-05-4']	186.125594	1.9601	missing	mcebio	pluskal_mce_1D3_E7_id
FBPFZTCFMRRESA-JGWLITMVSA-N	FBPFZTCFMRRESA	OCC(O)C(O)C(O)C(O)CO	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	D-Sorbitol	['D-Sorbitol', 'sorbitol', 'D-Glucitol', '50-70-4', 'glucitol', 'L-Gulitol', '(-)-Sorbitol', 'Glucarine', 'D-(-)-Sorbitol', 'Diakarmon', 'Sorbilande', 'Sorbostyl', 'Esasorb', 'Multitol', 'Neosorb', 'Nivitin', 'Sorbite', 'Sorbol', 'Cholaxine', 'Sionit', 'Sionite', 'Sionon', 'Siosan', 'Sorbo', 'Karion instant', 'Sorbitol F', 'Sorbex Rp', 'Sorbitol FP', 'D-Sorbol', 'Sionit K', 'Sorbex M', 'Sorbex R', 'Sorbex S', 'Sorbex X', 'Sorbicolan', 'Sorvilande', 'Gulitol', 'D-Sorbite', 'Neosorb P 60', 'Foodol D 70', '(2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexaol', 'Neosorb 20/60DC', 'Glucitol, D-', 'Neosorb 70/70', 'Neosorb P 20/60', 'd-Sorbit', 'Karion', 'Karion (carbohydrate)', 'Neosorb 70/02', '(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol', 'D-1,2,3,4,5,6-Hexanehexol', 'FEMA No. 3029', 'G-ol', 'CCRIS 1898', 'Neosorb P 60W', 'Probilagol', 'Hexahydric alcohol', 'iso-sorbide', 'Sorbit', 'Glc-ol', 'AI3-19424', 'HSDB 801', 'Sorbitol (e420)', 'NSC 25944', 'DTXSID5023588', 'CHEBI:17924', 'Sorbitol 3% in plastic container', 'EINECS 200-061-5', 'Ins-420(i)', 'UNII-506T60A25R', 'Sorbitol [USP:NF]', 'SORBITOL 3.3% IN PLASTIC CONTAINER', '1,2,3,4,5,6-Hexanehexol', 'E 420', 'E-420(i)', 'Ins no.420(i)', 'MFCD00004708', 'NSC-25944', '506T60A25R', '7B5697N', 'E420', 'Resulax', 'Sorbilax', 'DTXCID903588', 'Sorbitol (USP)', '(2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol', 'D-Sorbit 1000 microg/mL in Methanol', 'Sorbitol (USP:NF)', 'Medevac', 'SORBITOL [USP]', 'SORBITOL (II)', 'SORBITOL [II]', 'E-420', 'SORBITOL (MART.)', 'SORBITOL [MART.]', 'SORBITOL (USP-RS)', 'SORBITOL [USP-RS]', 'Sorbitur', '26566-34-7', 'SORBITOL (EP MONOGRAPH)', 'SORBITOL [EP MONOGRAPH]', 'Sorbit DP', 'C*PharmSorbidex', 'Sorbitol;D-Glucitol', 'Liponic 70-NC', 'CAS-50-70-4', 'ISOMALT IMPURITY C (EP IMPURITY)', 'ISOMALT IMPURITY C [EP IMPURITY]', 'MALTITOL IMPURITY A (EP IMPURITY)', 'MALTITOL IMPURITY A [EP IMPURITY]', 'SMR000112219', 'WURCS=2.0/1,1,0/[h2122h]/1/', 'LACTITOL MONOHYDRATE IMPURITY E (EP IMPURITY)', 'LACTITOL MONOHYDRATE IMPURITY E [EP IMPURITY]', 'Sorbitolum', 'Meritol', 'Solbitol', 'Sorbitab', 'Sorbogem', 'Sorbitol Instant', 'Sorbitol S', 'Sorbitol FK', 'Sorbit D-Powder', 'Sorbit S', 'Sorbit W-Powder', 'Sorbit WP', 'Sorbitol (NF)', 'Neosorb P60', 'Kyowa Powder 50M', 'Sorbogem 712', 'Sorbitol (Glucitol)', 'Liponic 76-NC', '99%, high purity', 'Sorbit D 70', 'Sorbit DP 50', 'Sorbit L 70', 'Sorbit T 70', 'Sorbit W 70', 'D-Sorbitol, 99%', 'Sorbit W-Powder 50', 'D-sorbitol; D-glucitol', 'D-Sorbitol (JP17)', 'SORBITOL [HSDB]', 'SORBITOL [INCI]', 'SORBITOL [FCC]', 'SORBITOL [MI]', 'SORBITOL [VANDF]', 'D-Sorbitol, >=98%', 'D-SORBITOL [JAN]', 'SCHEMBL763', 'Sorbit Kyowa Powder 50M', 'bmse000115', 'bmse000803', 'bmse001007', 'D-SORBITOL [FHFI]', 'Epitope ID:114708', 'SORBITOL [WHO-DD]', 'Isomalt impurity, sorbitol-', 'D-Sorbitol, NF/FCC grade', 'CHEMBL1682', 'MLS001333209', 'MLS001333210', 'SORBITOL [ORANGE BOOK]', 'D-Sorbitol, analytical standard', 'D-Sorbitol, for electrophoresis', 'CHEBI:30911', 'D-Sorbitol, BioXtra, >=98%', 'D-Sorbitol, for synthesis, 99%', 'FBPFZTCFMRRESA-JGWLITMVSA-N', 'HMS2094K21', 'HMS2270A18', 'Pharmakon1600-01300028', 'HY-B0400', 'Tox21_201937', 'Tox21_303388', 'D-Sorbitol, >=98%, FCC, FG', 'NSC759608', 's2393', 'AKOS015899604', 'D-Sorbitol, plant cell culture tested', 'CCG-229392', 'DB01638', 'NSC-759608', 'Sorbitol 3% in plastic container (TN)', 'NCGC00164353-01', 'NCGC00164353-02', 'NCGC00164353-03', 'NCGC00257447-01', 'NCGC00259486-01', 'AC-13186', 'CS-13177', 'D-Sorbitol, SAJ first grade, >=97.0%', 'SBI-0206688.P002', 'SORBITOL-MANNITOL COMPONENT SORBITOL', 'D-Sorbitol, for molecular biology, >=98%', 'D-Sorbitol, BioUltra, >=99.5% (HPLC)', 'D-Sorbitol, SAJ special grade, >=99.0%', 'D-Sorbitol, Vetec(TM) reagent grade, 97%', 'NS00121242', 'S0065', 'SW220289-1', 'D-Sorbitol, crystallized, >=99.0% (HPLC)', 'SORBITOL COMPONENT OF SORBITOL-MANNITOL', 'A15606', 'C00794', 'D00096', 'E70384', 'AB00919085_06', 'D-Sorbitol, liquid, tested according to Ph.Eur.', 'EN300-7832133', 'ISOMALT IMPURITY, SORBITOL- [USP IMPURITY]', 'ISOMALT IMPURITY, SORBITOL-(USP IMPURITY)', 'Q245280', '5-(4-Methoxyphenyl)-1,3-Oxazole-4-CarboxylicAcid', 'rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol', 'Sorbitol, European Pharmacopoeia (EP) Reference Standard', '75DE42C3-7C3B-4802-95E0-463F02268BDC', 'Sorbitol, United States Pharmacopeia (USP) Reference Standard', 'D-Sorbitol, BioReagent, cell culture tested, plant cell culture tested', 'Sorbitol, Pharmaceutical Secondary Standard; Certified Reference Material', '75607-68-0', 'Sorbitol; D-Glucitol', 'D-Sorbitol', 'D-Sorbitol', '50-70-4']	182.079038	-3.5854000000000004	negative	mcebio	pluskal_mce_1D3_E7_id
NCNRHFGMJRPRSK-MDZDMXLPSA-N	NCNRHFGMJRPRSK	O=C(C=Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1)NO	O=C(/C=C/c1cc(S(=O)(=O)Nc2ccccc2)ccc1)NO	Belinostat	['Belinostat', '414864-00-9', 'PXD101', '866323-14-0', 'Belinostat (PXD101)', 'Beleodaq', 'PXD-101', '(E)-N-hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamide', 'E-Belinostat', 'NSC726630', 'PX-105684', 'N-HYDROXY-3-(3-PHENYLSULFAMOYLPHENYL)ACRYLAMIDE', 'UNII-F4H96P17NZ', 'F4H96P17NZ', 'CHEBI:61076', 'PXD 101', '(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide', 'NSC-726630', 'N-Hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamide', 'DTXSID60194378', 'N-HYDROXY-3-[3-[(PHENYLAMINO)SULFONYL]PHENYL]-2-PROPENAMIDE', '2-Propenamide, N-hydroxy-3-[3-[(phenylamino)sulfonyl]phenyl]-, (2E)-', 'N-hydroxy-3-(3-(phenylsulfamoyl)phenyl)prop-2-enamide', '(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]acrylamide', '2-Propenamide, N-hydroxy-3-(3-((phenylamino)sulfonyl)phenyl)-, (2E)-', '2-Propenamide, N-hydroxy-3-(3-((phenylamino)sulfonyl)phenyl)-', '(E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide', '(E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide.', '(2E)-N-HYDROXY-3-(3-(PHENYLSULFAMOYL)PHENYL)PROP-2-ENAMIDE', 'N-HYDROXY-3-(3-((PHENYLAMINO)SULFONYL)PHENYL)-2-PROPENAMIDE', 'Belinostat [USAN]', 'PX105684', 'Belinostat [USAN:INN]', '(2E)-N-hydroxy-3-(3-(phenylsulfamoyl)phenyl)acrylamide', 'N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide', 'belinostatum', 'PXD101;PX105684', 'Beleodaq (TN)', 'BELINOSTAT [MI]', 'BELINOSTAT [INN]', 'Belinostat (USAN/INN)', 'Belinostat (PXD101)?', 'BELINOSTAT [VANDF]', 'N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]-2-propenamide', 'BELINOSTAT [WHO-DD]', 'N-Hydroxy-3-(3-phenylsulphamoylphenyl)acrylamide', 'MLS006011091', 'CHEMBL408513', 'GTPL7496', 'BELINOSTAT [ORANGE BOOK]', 'BDBM25150', 'CHEBI:94531', 'AMY1792', 'DTXCID70116869', 'EX-A180', 'L01XX49', 'NCNRHFGMJRPRSK-MDZDMXLPSA-N', '(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enehydroxamic acid', 'BCPP000351', 'BCP01741', 'Belinostat,PXD101, PX105684', 'MFCD08064035', 'NSC758774', 's1085', 'AKOS025401741', 'BCP9000386', 'CCG-208758', 'DB05015', 'NSC-758774', 'NCGC00263155-02', 'NCGC00263155-05', 'AC-25046', 'AC-35365', 'AS-17068', 'SMR004702879', 'B5888', 'NS00069313', 'SW219445-1', 'A25012', 'D08870', 'EN300-7361191', 'J-523584', 'Q4882925', 'BRD-K17743125-001-01-9', '(E)-N-Hydroxy-3-(3-phenylsulfamoyl-phenyl)-acrylamide', '5OG', 'Belinostat Ph3', 'Belinostat - PXD101', 'EC-000.2286', 'N-Hydroxy-3-[(phenylamino)sulfonyl]-trans-cinnamamide', 'PXD101; PX105684', 'Belinostat', 'Belinostat', '866323-14-0']	318.067428	1.46267	negative	mcebio	pluskal_mce_1D3_E7_id
DWVIOMKFHSRQQM-UHFFFAOYSA-N	DWVIOMKFHSRQQM	O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1	O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1	DTHIB	"['DTHIB', '897326-30-6', '1-(4-Chloro-3-nitrophenyl)-3-(4-fluorophenyl)urea', ""Urea, N-(4-chloro-3-nitrophenyl)-N'-(4-fluorophenyl)-"", 'DTHIB?', 'starbld0008768', 'SCHEMBL22092523', 'EX-A5051', 'NSC794587', 's9806', 'AKOS029837141', 'NSC-794587', 'MS-24500', 'HY-138280', 'CS-0146732', 'G13310', 'DTHIB', 'DTHIB', '897326-30-6']"	309.031647	2.88947	negative	mcebio	pluskal_mce_1D3_E7_id
RDHQFKQIGNGIED-MRVPVSSYSA-O	RDHQFKQIGNGIED	CC(=O)OC(CC(=O)O)C[N+](C)(C)C	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	O-acetylcarnitinium	['O-acetylcarnitinium', 'O-acetylcarnitine', 'CHEBI:15960', 'o-Acetyl-L-carnitine hydrochloride', 'Levacecarnine', 'Tocris-0355', 'C02571', 'SCHEMBL7079427', 'CHEMBL1358846', 'RDHQFKQIGNGIED-MRVPVSSYSA-O', 'NCGC00024551-01', 'NS00069159', '(3R)-3-Acetoxy-4-trimethylammoniobutanoic acid', 'Q27098322', '(2R)-2-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium', 'L-Acetoxycarnitine', '5080-50-2', 'Acetyl-L-carnitine', 'Acetyl-L-carnitine (hydrochloride)', 'acetylcarnitine', 'L-ACETYLCARNITINE', 'O-Acetyl-L-carnitine', 'ALCAR', 'Levocarnitine acetyl', '3040-38-8', 'L-O-Acetylcarnitine', '(-)-Acetylcarnitine', '(R)-Acetylcarnitine', 'R-Acetylcarnitine', 'L-Acetyl carnitine', 'Nicetile', 'L-Carnitine acetyl ester', 'Acetyl-L-(-)-carnitine', 'Acetylcarnitine, L-', '(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate', 'acetyl l-carnitine', 'Branigen', 'Acetyl carnitine', '6DH1W9VH8Q', 'CHEBI:57589', 'Normobren', 'Zibren', 'Oristar ach', '(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate', 'Levacecarnine hydrochloride', 'ACETYL CARNITINE HCL', 'Acetyl L Carnitine', 'ST-200', 'Carnitine, acetyl-, L-', 'UNII-6DH1W9VH8Q', 'acetyl-carnitine', 'HSDB 7587', '(-)O-acetylcarnitine', 'ORISTAR ACC', '(+-)-Acetylcarnitine', 'O-acetyl-(R)-carnitine', 'VITAMIN BT, ACETATE', 'ACETYLCARNITINE [MI]', 'SCHEMBL118455', 'ACETYLCARNITINE [VANDF]', 'GTPL4520', 'ACETYL CARNITINE [INCI]', 'ACETYLCARNITINE [WHO-DD]', 'CHEMBL1697733', 'DTXSID1040956', 'ACETYL-L-CARNITINE [HSDB]', 'LMFA07070050', '(2R)-2-(Acetyloxy)-3-carboxy-N,N,N-trimethyl-1-propanaminium inner salt', 'L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt acetate', 'DB08842', '1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (R)-', '(R)-3-acetoxy-4-(trimethylammonio)butanoate', '(3R)-3-(acetyloxy)-4-(trimethylammonio)butanoate', 'Q311992', '1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt, (2R)-', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, acetate, L-', 'Branigan', 'DTXSID3040693', 'Zalcose', 'SCHEMBL387375', 'DTXCID1020693', 'Levocarnitine acetyl hydrochloride', 'HY-B0762', 'Tox21_302340', 'TA-803', 'NCGC00255486-01', 'CAS-5080-50-2', 'CS-0009648', 'A-0730', '(3R)-3-(acetyloxy)-4-(trimethylammonio)butanoate hydrochloride', 'O-Acetyl-L-carnitine (hydrochloride)', 'O-acetylcarnitinium', 'Acetyl-L-carnitine (hydrochloride)', '5080-50-2']	204.123034	0.0990000000000004	positive	mcebio	pluskal_mce_1D3_E7_id
CAHKINHBCWCHCF-JTQLQIEISA-N	CAHKINHBCWCHCF	CC(=O)NC(Cc1ccc(O)cc1)C(=O)O	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	N-Acetyl-L-tyrosine	['N-Acetyl-L-tyrosine', '537-55-3', 'Ac-Tyr-OH', 'N-Acetyltyrosine', 'N-Acetyl-tyrosine', 'Acetyl tyrosine', 'ACETYL-L-TYROSINE', 'L-Tyrosine, N-acetyl-', 'L-N-Acetyltyrosine', 'n-acetyltyrosin', 'Melanowhite-A', 'Tyrosine, N-acetyl-', '(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid', 'CHEMBL65543', 'DA8G610ZO5', 'DTXSID7046045', 'CHEBI:21563', '(S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid', 'MFCD00037190', '(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoic acid', 'N-Acetyltyrosine (N-Acetyl-L-Tyrosine)', 'NCGC00159393-02', 'NCGC00159393-03', 'DTXCID5026045', '(+)-(2s)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid', 'CAS-537-55-3', 'N-Aceyl-L-tyrosine', 'L-Tyrosine, acetyl-', 'Tyrosine, N-acetyl-, L-', 'N-Acetyltyrosine (VAN)', 'UNII-DA8G610ZO5', 'NSC-10853', 'N-acetyl tyrosine', 'EINECS 208-671-3', 'NSC 10853', 'L-N-acetyl-Tyrosine', 'TANOGEN HB', 'TYR-EXCEL', 'ACETYL L-TYROSINE', 'N-Acetyl-L-Tyrosine,(S)', 'L-TYROSINE, N-ACETYL', 'SCHEMBL321220', 'ACETYL TYROSINE [INCI]', '(2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid', 'N-ACETYLTYROSIN [WHO-DD]', 'Tox21_111630', 'AC7826', 'BDBM50043802', 's6316', 'AKOS010396311', 'AKOS015841008', 'N-ACETYL-L-TYROSINE [USP-RS]', 'N-Acetyl-L-tyrosine, >99% (TLC)', 'Tox21_111630_1', 'AM82306', 'CS-W013098', 'DB11102', 'HY-W012382', 'N-ACETYLTYROSINE [EP MONOGRAPH]', 'AC-13390', 'DS-15166', 'EN300-302679', '(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoate', '(S)-2-acetamido-3-(4-hydroxyphenyl)propanoicacid', 'A829762', 'J-300276', 'N-Acetyl-L-tyrosine 100 microg/mL in Acetonitrile', 'Q-201443', 'A53EE723-A216-4295-8ABE-C8C9EE26BBFC', 'Q27109405', '(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionic acid', '2-(S)-acetylamino-3-(4-hydroxy-phenyl)-propionic acid', 'Z756442196', 'N-Acetyltyrosine, European Pharmacopoeia (EP) Reference Standard', 'N-Acetyl-L-tyrosine, United States Pharmacopeia (USP) Reference Standard', 'N-Acetyl-L-tyrosine, Pharmaceutical Secondary Standard; Certified Reference Material', '3NF', 'N_acetyl_tyrosine', 'N-Acetyl-L-tyrosine', 'N-Acetyl-L-tyrosine', '537-55-3']	223.084458	0.0068799999999997	both	mcebio	pluskal_mce_1D3_E7_id
KJNNWYBAOPXVJY-UHFFFAOYSA-N	KJNNWYBAOPXVJY	CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1	CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1	Azeliragon	['Azeliragon', '603148-36-3', 'TTP488', 'Azeliragon [INN]', 'Azeliragon free base', 'PF-04494700', 'Azeliragon [USAN]', 'TTP-488', 'LPU25F15UQ', 'TTP488;PF-04494700', '3-(4-(2-Butyl-1-(4-(4-chlorophenoxy)phenyl)-1H-imidazol-4-yl)phenoxy)-N,N-diethylpropan-1-amine', 'TTP448', '603148-36-3 (free base)', 'AzeliragonPF-04494700,TTP488', '3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine', '1-Propanamine, 3-(4-(2-butyl-1-(4-(4-chlorophenoxy)phenyl)-1H-imidazol-4-yl)phenoxy)-N,N-diethyl-', 'UNII-LPU25F15UQ', '3-(4-{2-Butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl}phenoxy)-N,N-diethylpropan-1-amine', 'Azeliragon (USAN/INN)', 'Azeliragon [USAN:INN]', 'AZELIRAGON [WHO-DD]', 'GTPL8317', 'SCHEMBL1142599', 'CHEMBL3989929', 'DTXSID601117468', 'AMY17088', 'BCP16862', 'EX-A1834', 'BDBM50249580', 'MFCD11977600', 's6415', 'AKOS026750516', 'CS-5117', 'DB12689', 'SB19818', 'AC-35831', 'AS-49837', 'HY-50682', 'NS00072247', 'D11147', 'N11192', 'Q27074825', '1421852-66-5', '3-(4-(2-Butyl-1-(4-(4-chlorophenoxy)phenyl)-1H-imidazol-4-yl)phenoxy)-N,N-diethyl-1-propanamine', '3-[4-[2-Butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl]phenoxy]-N,N-diethyl-1-propanamine', '1-Propanamine,3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl]phenoxy]-N,N-diethyl-', 'TTP488; PF-04494700', 'Azeliragon', 'Azeliragon', '603148-36-3']	531.265255	6.426330000000007	positive	mcebio	pluskal_mce_1D3_E7_id
KYHQZNGJUGFTGR-UHFFFAOYSA-N	KYHQZNGJUGFTGR	CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	proxyphylline	['proxyphylline', '603-00-9', 'Purophyllin', 'Proxiphylline', '7-(2-Hydroxypropyl)theophylline', 'Spasmolysin', 'Brontyl', 'Monophylline', 'Sigophyl', 'Theoden', 'Thean', 'Oxypropyltheophylline', 'Sanwaphyllin', 'Theon', 'Proxy-Retardoral', 'Hydroxypropyltheophylline', 'Proxylphylline', '2-Hydroxypropyl-7-theophylline', '7-(2-Hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', '1,3-Dimethyl-7-(2-hydroxypropyl)xanthine', 'Theophylline, 7-(2-hydroxypropyl)-', 'Spantin', '1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-', 'NSC 163343', '.beta.-Hydroxypropyltheophylline', '7-(b-Hydroxypropyl)theophylline', '3,7-Dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione', 'CHEMBL37390', 'MLS000069521', '13G1DMN4P0', 'DTXSID5023536', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-hydroxypropyl)-', '7-(.beta.-Hydroxypropyl)theophylline', 'NSC-163343', 'Proxiphyllinum', 'SMR000058629', '7-(.beta.-Hydroxypropyl)-1,3-dimethylxanthine', 'DTXCID603536', 'Proxifilina', 'Proxyphyllinum', 'beta-Oxypropyltheophyllin', '7-(beta-Hydroxypropyl)theophylline', 'Proxifilina [INN-Spanish]', 'Proxyphyllinum [INN-Latin]', 'Proxyphylline [INN:BAN:JAN]', 'EINECS 210-028-7', '7-(2-Hydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'UNII-13G1DMN4P0', 'Monophyllin', 'Proxyfylline', '7-(beta-Hydroxypropyl)-1,3-dimethylxanthine', 'Monophyllin (TN)', 'NCGC00016521-01', 'CAS-603-00-9', '7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione', 'Opera_ID_1170', 'Prestwick0_000890', 'Prestwick1_000890', 'Prestwick2_000890', 'Prestwick3_000890', 'Proxyphylline (JAN/INN)', 'PROXYPHYLLINE [MI]', 'PROXYPHYLLINE [INN]', 'PROXYPHYLLINE [JAN]', 'SCHEMBL35569', 'BSPBio_000680', '(+/-)-PROXYPHYLLIN', 'PROXYPHYLLINE [MART.]', 'SPBio_002899', '7-(2-Hydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione', 'PROXYPHYLLINE [WHO-DD]', 'BPBio1_000748', '7-(?-Hydroxypropyl)theophylline', 'CHEBI:32070', 'R03DA03', 'KYHQZNGJUGFTGR-UHFFFAOYSA-N', 'HMS1570B22', 'HMS2097B22', 'HMS2233E08', 'HMS3371A07', 'HMS3886C07', 'Pharmakon1600-01505915', 'AMY31757', 'HY-B1742', 'PROXYPHYLLINE [EP MONOGRAPH]', 'Tox21_110471', 'BDBM50028190', 'MFCD00022833', 'NSC163343', 'NSC759279', 'PDSP1_001132', 'PDSP2_001116', 's4932', '3,3-dimethyl-1H-purine-2,6-dione', 'AKOS015967318', 'Tox21_110471_1', 'CCG-213993', 'CS-7727', 'DB13449', 'NSC-759279', 'Proxyphylline; Monophylline, Spasmolysin', '7 BETA-HYDROXYPROPYL THEOPHYLLINE', 'NCGC00018121-02', 'NCGC00018121-03', 'NCGC00018121-07', 'NCGC00179479-01', 'AS-11774', '7-(2-hydroxypropyl)-1,3-dimethylxanthine', 'SBI-0207057.P001', '7-.BETA.-HYDROXYPROPYL THEOPHYLLINE', 'AB00513948', 'FT-0603485', 'H1430', 'NS00003035', 'DIPROPHYLLINE IMPURITY D [EP IMPURITY]', 'D01771', 'H10429', 'AB00384297_13', 'A914517', 'SR-01000003009', 'Q7252904', 'SR-01000003009-2', 'W-105265', 'BRD-A28887267-001-03-7', '1,3-DIMETHYL-7-(2-HYDROXYPROPYL)-2,6-DIOXOPURINE', '1H-Purine-2, 3,7-dihydro-1,3-dimethyl-7-(2-hydroxypropyl)-', '1H-Purine-2, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-', 'Proxyphylline, European Pharmacopoeia (EP) Reference Standard', '7-(2-Hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #', '7-(2-Hydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione(Proxyphylline)', 'Proxyphylline; 7-[(2RS)-2-Hydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; Diprophylline Imp. D (EP); Diprophylline Impurity D', '7-(-Hydroxypropyl)theophylline', 'DB-053586', 'proxyphylline', 'Proxyphylline', '603-00-9']	238.10659	0.1858599999999997	positive	mcebio	pluskal_mce_1D3_E8_id
DBOVHQOUSDWAPQ-WTONXPSSSA-N	DBOVHQOUSDWAPQ	C=CC1C(OC2OC(CO)C(O)C(O)C2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCCC21	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21	Amarogentin	"['Amarogentin', '21018-84-8', '5L82GT5I0W', '[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate', ""sweroside-2'-(3'',5'',3'''-trihydroxydiphenyl)-2''-carboxylic acid ester"", ""(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(((3S,4R,4aS)-8-oxo-4-vinyl-3,4,4a,5,6,8-hexahydropyrano[3,4-c]pyran-3-yl)oxy)tetrahydro-2H-pyran-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate"", ""(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one"", ""(4aS,5R,6S)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl- 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranoside"", 'AMAROGENTIN [MI]', 'C09767', 'UNII-5L82GT5I0W', 'CHEBI:2622', 'SCHEMBL1031187', 'GTPL12459', 'DBOVHQOUSDWAPQ-WTONXPSSSA-N', 'DTXSID501029787', 'HY-N2447', 's1273', 'AKOS015896722', 'CS-0022673', 'NS00120927', 'Q3613679', ""2-(4aS-(4aalpha,5beta,6alpha))-3,3',5-Trihydroxy-(1,1'-biphenyl)-2-carboxylate"", ""(1,1'-Biphenyl)-2-carboxylic acid, 3,3',5-trihydroxy-, 2-ester with 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-1-one, (4aS-(4aalpha,5beta,6alpha))-"", ""1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-((2-O-((3,3',5-trihydroxy(1,1'-biphenyl)-2-yl)carbonyl)-beta-D-glucopyranosyl)oxy)-, (4aS,5R,6S)-"", 'Amarogentin', 'Amarogentin', '21018-84-8']"	586.168641	-0.7650600000000005	both	mcebio	pluskal_mce_1D3_E8_id
RSPURTUNRHNVGF-IOSLPCCCSA-N	RSPURTUNRHNVGF	CN(C)c1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)cn2	CN(C)c1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)cn2	2140-67-2	['2140-67-2', 'N2,N2-Dimethylguanosine', 'N,N-Dimethylguanosine', '2-(DIMETHYLAMINO)GUANOSINE', 'Guanosine, N,N-dimethyl-', 'N2-Dimethylguanosine', '2-Dimethylamino-6-oxypurine riboside', '2,2-Dimethylguanosine', 'N(2),N(2)-Dimethylguanosine', 'Dimethylguanosine', 'P7NB8Q3W0R', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one', '2-Dimethylguanosine', 'N,N- dimethylguanosine', 'N,N-dimethyl-Guanosine', 'm22g', 'UNII-P7NB8Q3W0R', 'SCHEMBL40775', 'SCHEMBL23648108', 'CHEBI:19289', 'DTXSID90943957', '2-Dimethylamino-6-oxypurineriboside', 'MFCD00057049', 'AKOS016009587', 'AS-57489', 'BP-58630', 'HY-113137', 'CS-0061838', 'C74036', '2-(Dimethylamino)-9-pentofuranosyl-9H-purin-6-ol', 'A848614', 'Q27109160', '2-(dimethylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one', '2-(DIMETHYLAMINO)-9-((2R,3R,4S,5R)-5-(HYDROXYMETHYL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL)-1H-PURIN-6-ONE', '9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-(dimethylamino)-1H-purin-6(9H)-one', '9-((2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-2-(dimethylamino)-1H-purin-6(9H)-one', '9-((2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-2-(dimethylamino)-1H-purin-6(9H)-one;2-Dimethylamino-6-oxypurine riboside; N,N-Dimethylguanosine; 2,2-Dimethylguanosine;N,N-Dimethylguanosine', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-6,9-dihydro-1H-purin-6-one', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-6,9-dihydro-3H-purin-6-one', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(dimethylamino)-1H-purin-6-one', '2140-67-2', 'N2,N2-Dimethylguanosine', '2140-67-2']	311.122969	-2.1120399999999986	both	mcebio	pluskal_mce_1D3_E8_id
FQFLPZZATVCNLA-UHFFFAOYSA-N	FQFLPZZATVCNLA	C#CCN(C)Cc1c2cccnc2c(O)cc1	C#CCN(C)Cc1c2cccnc2c(O)cc1	766454-72-2	['766454-72-2', 'VAR-10300', '5-((Methyl(prop-2-yn-1-yl)amino)methyl)quinolin-8-ol', '5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-ol', 'Chelator, M30', 'SCHEMBL112398', '8-Quinolinol, 5-[(methyl-2-propynylamino)methyl]-', 'CHEMBL3291021', 'BDBM36551', 'DTXSID70426091', 'SB17079', '5-[N-methyl-N-propargylaminomethyl]-8-hydroxyquinoline', 'M-30', '64821-19-8', 'MAO-IN-M30 (dihydrochloride)', 'M30 (dihydrochloride)', 'M 30 dihydrochloride', '5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-ol;dihydrochloride', 'MAO-IN-M30 dihydrochloride', 'DTXSID10746624', 'M30 dihydrochloride, >=98% (HPLC)', 'MS-24301', 'HY-131036', 'CS-0120810', '5-((Methyl(prop-2-yn-1-yl)amino)methyl)quinolin-8-ol dihydrochloride', '5-[[Methyl(2-propyn-1-yl)amino]methyl]-8-quinolinol Dihydrochloride', 'N-(8-Hydroxy-5-quinolylmethyl)-N-methyl-2-propynylamine dihydrochloride', '5-{[Methyl(prop-2-yn-1-yl)amino]methyl}quinolin-8-ol--hydrogen chloride (1/2)', '766454-72-2', 'MAO-IN-M30 (dihydrochloride)', '64821-19-8']	226.110613	1.05986	positive	mcebio	pluskal_mce_1D3_E8_id
NNKPHNTWNILINE-UHFFFAOYSA-N	NNKPHNTWNILINE	CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1	CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1	AZD7624	['AZD7624', '1095004-78-6', 'AZD-7624', '3P4CR02JTD', 'N-Cyclopropyl-3-fluoro-4-methyl-5-(3-((1-(2-(2-(methylamino)ethoxy)phenyl)cyclopropyl)amino)-2-oxopyrazin-1(2H)-yl)benzamide', 'AZD 7624 [WHO-DD]', 'N-Cyclopropyl-3-fluoro-4-methyl-5-[3-[[1-[2-[2-(methylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxo-1(2H)-pyrazinyl]-benzamide', 'N-cyclopropyl-3-fluoro-4-methyl-5-[3-[[1-[2-[2-(methylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]benzamide', 'Benzamide, N-cyclopropyl-3-fluoro-4-methyl-5-(3-((1-(2-(2-(methylamino)ethoxy)phenyl)cyclopropyl)amino)-2-oxo-1(2H)-pyrazinyl)-', 'N-cyclopropyl-3-fluoro-4-methyl-5-(3-((1-(2-(2-(methylamino)ethoxy)phenyl)cyclopropyl)amino)-2-oxopyrazin-1-yl)benzamide', 'N-cyclopropyl-3-fluoro-4-methyl-5-{3-[(1-{2-[2-(methylamino)ethoxy]phenyl}cyclopropyl)amino]-2-oxopyrazin-1-yl}benzamide', 'UNII-3P4CR02JTD', 'SCHEMBL450742', 'GTPL11714', 'NNKPHNTWNILINE-UHFFFAOYSA-N', 'VTB00478', 's8734', 'AKOS030527104', 'Example 259 [WO2009001132]', 'MS-29138', 'DB-199430', 'HY-103672', 'CS-0030362', 'G15898', 'N-cyclopropyl-3-fluoro-4-methyl-5-[3-[1-[2-[2-(methylamino)ethoxy]phenyl]cyclopropylamino]-2-oxo-1(2H)-pyrazinyl]benzamide', 'J3.631.182G', 'N-Cyclopropyl-3-fluoro-5-[3-[1-[2-[2-(methylamino)ethoxy]phenyl]cyclopropylamino]-2-oxo-1,2-dihydropyrazine-1-yl]-4-methylbenzamide', 'AZD7624', 'AZD7624', '1095004-78-6']	491.233268	2.9743500000000003	both	mcebio	pluskal_mce_1D3_E8_id
OGWKCGZFUXNPDA-CFWMRBGOSA-N	OGWKCGZFUXNPDA	CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3c(OC)cc4c(c3)C35CCN6CC=CC(CC)(C(OC(C)=O)C(O)(C(=O)OC)C3N4C=O)C65)C2)C1	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C=O)[C@H]65)C2)C1	vincristine	['vincristine', 'Leurocristine', 'Vincaleukoblastine, 22-oxo-', '57-22-7', 'Farmistin', 'Oncovine', 'Vincristina', 'Vincristinum', '(+)-Vincristine', '5J49Q6B70F', 'Vincristina [DCIT]', 'Onkocristin', 'Citomid', 'UNII-5J49Q6B70F', 'CCRIS 5763', 'HSDB 3199', 'NCI-C04864', 'EINECS 200-318-1', 'MLS000069706', '22-Oxovincaleukoblastin', 'Onco TCS', 'VINCRISTINE [INN]', 'Vincristine [INN:BAN]', 'VCR', 'VINCRISTINE [MI]', 'LCR', 'VINCRISTINE [HSDB]', 'VINCRISTINE [VANDF]', 'BIDD:PXR0171', 'VINCRISTINE [WHO-DD]', 'SCHEMBL233849', 'CHEMBL499458', 'BDBM38872', 'cid_5388992', 'HY-N0488A', 's9555', 'AKOS030568344', 'AKOS032960283', 'DB00541', 'NCGC00186633-01', 'NCGC00386339-01', 'AS-77595', 'CS-0008282', 'AB01274767-01', 'AB01274767_02', 'EN300-27000888', 'BRD-K12251893-065-04-7', 'BRD-K82109576-065-21-0', '132142-73-5', 'methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate', 'methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate', 'Vinkristin', 'Vincrystine', 'Vincristinum [INN-Latin]', 'Oncotcs', 'Tecnocris', '2068-78-2', 'Vincristine (sulfate)', 'Vincristine sulfate', 'Oncovin', 'Vincrex', 'Vincristine sulfate salt', 'Vincristine sulphate', 'Vincrisul', 'Leurocristine sulfate (1:1) (salt)', 'Onkovin', 'MLS000863277', 'T5IRO3534A', 'VCR sulfate', 'Vincaleukoblastine, 22-oxo-, sulfate (1:1)', 'Vincaleukoblastine, 22-oxo-, sulfate (1:1) (salt)', 'SMR000058540', 'Lilly 37231', 'Vincasar PFS', 'Novopharm', 'Vincristinsulfat', 'Marqibo Kit', 'Leurocristine, sulfate (1:1) (salt)', 'C46H58N4O14S', 'Vincristine Sulfate PFS', 'Vincristinsulfat [German]', 'LILLY-37231', 'UNII-T5IRO3534A', 'CCRIS 2583', 'EINECS 218-190-0', 'Vincristine sulfate [USAN:USP:JAN]', 'Vincristine Sulfate Liposomes Injection', 'Opera_ID_836', 'AI3-52944', 'Vincristine sulfate (assay)', 'MLS001148250', 'MLS001401434', 'CHEMBL385978', 'VINCRISTINE SULFATE [MI]', 'VINCRISTINE SULFATE [JAN]', 'HMS2052D03', 'HMS2234B06', 'VINCRISTINE SULFATE [IARC]', 'VINCRISTINE SULFATE [USAN]', 'VINCRISTINE SULFATE [VANDF]', 'HY-N0488', 'VINCRISTINE SULFATE [MART.]', 'VINCRISTINE SULFATE [USP-RS]', 'VINCRISTINE SULFATE [WHO-DD]', 'VINCRISTINE SULFATE [WHO-IP]', 'AKOS030497863', 'CCG-101152', 'CS-1778', 'NC00402', 'VCR . sulfate;Leukocristine . sulfate', 'VINCRISTINE SULFATE [ORANGE BOOK]', 'AS-12168', 'VINCRISTINE SULFATE [EP MONOGRAPH]', 'VINCRISTINI SULFAS [WHO-IP LATIN]', 'VINCRISTINE SULFATE [USP MONOGRAPH]', 'Q-201925', 'Q27095645', 'Vincristine sulfate, meets USP testing specifications', 'Vincristine sulfate salt, 95.0-105.0% (HPLC), powder', '22-OXOVINCALEUKOBLASTINE SULFATE (1:1) (SALT) [WHO-IP]', 'Vincristine sulfate, European Pharmacopoeia (EP) Reference Standard', 'Vincristine sulfate, United States Pharmacopeia (USP) Reference Standard', 'Vincristine sulfate (assay), United States Pharmacopeia (USP) Reference Standard', 'Leurocristine (sulfate); NSC-67574 (sulfate); 22-Oxovincaleukoblastine (sulfate)', 'vincristine', 'Vincristine (sulfate)', '2068-78-2']	824.399644	2.0272200000000025	positive	mcebio	pluskal_mce_1D3_E8_id
SSOLNOMRVKKSON-UHFFFAOYSA-N	SSOLNOMRVKKSON	CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1	CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1	500-92-5	"['500-92-5', '(1E)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine', 'MFCD00866201', 'GTPL9676', '1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine', 'AC2030', 'NCGC00016528-06', 'SY047103', 'FT-0772632', 'NS00006951', 'Q420607', ""1-(4-chlorophenyl)-2-(N'-propan-2-ylcarbamimidoyl) guanidine"", 'DB-109846', 'Proguanil', 'Chloroguanide', 'Chlorguanide', 'Bigumal', 'Chlorguanid', 'Paludrin', 'Proguanilum', '1-(p-Chlorophenyl)-5-isopropylbiguanide', 'Paludrine', 'N1-p-Chlorophenyl-N5-isopropylbiguanide', '1-Isopropyl-5-(4-chlorophenyl)biguanide', 'CHEBI:8455', ""Imidodicarbonimidic diamide, N-(4-chlorophenyl)-N'-(1-methylethyl)-"", 'N1-(4-Chlorophenyl)-N5-isopropylbiguanide', ""N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide"", 'S61K3P7B2V', 'Proguanil (INN)', 'BIGUANIDE, 1-(p-CHLOROPHENYL)-5-ISOPROPYL-', 'Proguanile [DCIT]', 'Proguanile', 'PROGUANIL [INN]', ""N-(4-chlorophenyl)-N'-(propan-2-yl)imidodicarbonimidic diamide"", ""N-(4-Chlorophenyl)-N'-(1-methylethyl)imidodicarbonimidic diamide"", 'Proguanil [INN:BAN]', 'Proguanilum [INN-Latin]', '(hydrochloride)', 'Tirian (hydrochloride)', 'Palusil (hydrochloride)', 'Diguanyl (hydrochloride)', 'Drinupal (hydrochloride)', 'NCGC00016528-01', 'CAS-637-32-1', 'Paludrine (hydrochloride)', 'EINECS 207-915-6', 'M-4888 (hydrochloride)', 'BRN 2811599', 'UNII-S61K3P7B2V', 'SN-12837 (hydrochloride)', 'NSC12977', 'Spectrum_001588', 'SpecPlus_000667', 'Prestwick0_000999', 'Prestwick1_000999', 'Prestwick2_000999', 'Prestwick3_000999', 'Spectrum2_001135', 'Spectrum3_001659', 'Spectrum4_000622', 'Spectrum5_001384', 'CHLORGUANIDE [MI]', 'PROGUANIL [VANDF]', 'PROGUANIL [WHO-DD]', 'CHEMBL1377', 'SCHEMBL45726', 'BSPBio_001097', 'BSPBio_003417', 'KBioGR_001204', 'KBioSS_002068', '4-12-00-01198 (Beilstein Handbook Reference)', 'BIDD:GT0576', 'DivK1c_006763', 'SPBio_001029', 'SPBio_002988', 'BPBio1_001207', 'DTXSID3022794', 'SCHEMBL16894670', 'SCHEMBL17300525', 'KBio1_001707', 'KBio2_002068', 'KBio2_004636', 'KBio2_007204', 'KBio3_002637', 'HY-B0806', '(4-chlorphenyl)-5-isopropylbiguanid', 'BDBM50227829', 's5927', 'CS-6234', 'DB01131', ""N'-4-chlorophenyl-n5-isopropylbiguanide"", 'NCGC00016528-02', 'NCGC00016528-03', 'CS-12345', 'SBI-0052839.P002', 'AB00053776', 'C07631', 'D08428', 'AB00053776_05', 'EN300-7419463', 'A901482', 'BRD-K28183345-003-05-6', 'BRD-K28183345-003-07-2', '1-(4-Chlorophenyl)-3-(N-isopropylcarbamimidoyl)guanidine', ""N-(4-chlorophenyl)-N'-(propan-2-yl)triimidodicarbonic diamide"", ""1-[N'-(4-chlorophenyl)carbamimidamido]-N-(propan-2-yl)methanimidamide"", '1-(4-chlorophenyl)-5-isopropylbiguanide;N1-(4-Chlorophenyl)-N5-isopropylbiguanide', 'XEW', '500-92-5', 'Proguanil', '500-92-5']"	253.109423	1.4090900000000006	positive	mcebio	pluskal_mce_1D3_E8_id
VOXXWSYKYCBWHO-QMMMGPOBSA-N	VOXXWSYKYCBWHO	O=C(O)C(O)Cc1ccccc1	O=C(O)[C@@H](O)Cc1ccccc1	20312-36-1	['20312-36-1', 'L-(-)-3-Phenyllactic acid', '(S)-2-Hydroxy-3-phenylpropanoic acid', '(S)-2-Hydroxy-3-phenylpropionic acid', 'L-3-phenyllactic acid', '(2S)-2-hydroxy-3-phenylpropanoic acid', '(S)-(-)-3-Phenyllactic acid', '(S)-3-phenyllactic acid', 'L(-)-3-Phenyllactic acid', 'L-beta-Phenyllactic acid', '(S)-(-)-2-Hydroxy-3-phenylpropionic Acid', 'D-3-Phenyllactate', 'D-Phenyllactic acid', 'ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID', 'KW7SNV9X8B', '(-)-3-Phenyllactic acid', '(S)-phenyllactic acid', '3-Phenyllactic acid, (S)-', 'MFCD00004244', '(R)-phenyllactate', 'L-Phenyllactic acid', '(r)-phenyllactic acid', 'D-Phenyllactate', '(+)-2-Hydroxy-3-phenylpropionic acid', '2ctc', 'D-b-Phenyllactate', '(2S)-2-Hydroxy-3-phenylpropionic acid', 'Lactic acid, 3-phenyl-, (S)-', 'delta-Phenyllactate', 'b-Phenyl-D-lactate', 'EINECS 243-726-5', 'L-3-phenyllacticacid', '(R)-b-Phenyllactate', 'delta-3-Phenyllactate', '(+)-b-Phenyllactate', 'D-b-Phenyllactic acid', 'delta-Phenyllactic acid', '(+)-3-Phenyllactate', '(R)-beta-Phenyllactate', 'b-Phenyl-D-lactic acid', 'delta-beta-Phenyllactate', 'D-PLA', '(+)-beta-Phenyllactate', '(R)-3-phenyl-Lactate', 'beta-Phenyl-delta-lactate', 'UNII-KW7SNV9X8B', '(R)-b-Phenyllactic acid', '(+)-b-Phenyllactic acid', 'delta-3-Phenyllactic acid', 'L(-)-3-Phenyllacticacid', '(+)-3-Phenyllactic acid', '(R)-3-phenyl-Lactic acid', '(R)-beta-Phenyllactic acid', 'delta-beta-Phenyllactic acid', '(+)-beta-Phenyllactic acid', 'beta-Phenyl-delta-lactic acid', 'SCHEMBL197252', 'Benzenepropanoic acid, .alpha.-hydroxy-, (.alpha.S)-', 'D-2-Hydroxy-3-phenylpropionate', '(R)-a-hydroxy-Benzenepropanoate', 'CHEBI:43065', 'GTPL12418', '(R)-a-Hydroxy-3-phenylpropionate', 'DTXSID801342710', '(+)-2-Hydroxy-3-phenylpropionate', '(R)-2-Hydroxy-2-phenylpropionate', '(R)-2-Phenyl-2-hydroxypropanoate', 'delta-2-Hydroxy-3-phenylpropionate', '(R)-alpha-hydroxy-Benzenepropanoate', '(2R)-2-hydroxy-2-phenylpropanoate', '(2R)-2-Hydroxy-2-phenylpropionate', '(R)-a-hydroxy-Benzenepropanoic acid', 'D-2-Hydroxy-3-phenylpropionic acid', 'FD1244', 's6271', '(R)-alpha-Hydroxy-3-phenylpropionate', 'L-(-)-3-Phenyllactic acid, 98%', '(R)-a-Hydroxy-3-phenylpropionic acid', '(S)-alpha-Hydroxybenzenepropanoic acid', 'AKOS016842323', 'alpha(S)-Hydroxybenzene propanoic acid', '(2S)-2-hydroxy-3-pheylpropionic acid', '(R)-2-Phenyl-2-hydroxypropanoic acid', 'AC-5645', 'CS-W020023', 'DB02494', 'delta-2-Hydroxy-3-phenylpropionic acid', '(2R)-2-Hydroxy-2-phenylpropionic acid', '(R)-alpha-hydroxy-Benzenepropanoic acid', '(S)-2-Hydroxy-3-phenyl-propionic acid', '(2S) -2-hydroxy-3-phenylpropionic acid', '(R)-alpha-Hydroxy-3-phenylpropionic acid', 'AS-14701', 'BP-12963', 'HY-30220', 'AM20060541', 'NS00015349', 'P1168', 'EN300-192762', 'A814431', 'J-013207', 'J-521622', 'Q27093482', 'Z1255386695', 'L-(?)-3-Phenyllactic acid', 'ACT04287', '20312-36-1', '(S)-2-Hydroxy-3-phenylpropanoic acid', '20312-36-1']	166.062994	0.61989	both	mcebio	pluskal_mce_1D3_E8_id
MQQNFDZXWVTQEH-UHFFFAOYSA-N	MQQNFDZXWVTQEH	N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2	N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2	Nafamostat	['Nafamostat', '81525-10-2', 'Nafamostat [INN]', 'Nafamstat', '(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate', 'CHEMBL273264', 'Y25LQ0H97D', 'p-Guanidinobenzoic acid ester with 6-hydroxy-2-naphthamidine', '6-carbamimidoylnaphthalen-2-yl 4-guanidinobenzoate', 'Nafamostat (INN)', 'Benzoic acid, 4-((aminoiminomethyl)amino)-, 6-(aminoiminomethyl)-2-naphthalenyl ester', 'Nafamostatum [Latin]', '(6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate', 'Nafamostatum', 'Benzoic acid, 4-[(aminoiminomethyl)amino]-,6-(aminoiminomethyl)-2-naphthalenyl ester', '6-[amino(imino)methyl]-2-naphthyl 4-{[amino(imino)methyl]amino}benzoate dimethanesulfonate', 'NCGC00160398-01', '6-Amidino2-naphthyl 4-guanidinobenzoate', 'UNII-Y25LQ0H97D', 'Nafabelltan', 'CKD314', 'CKD-314', 'NAFAMOSTAT [MI]', '6-(Aminoiminomethyl)-2-naphthalenyl 4-((aminoiminomethyl)amino)benzoate', 'NAFAMOSTAT [WHO-DD]', 'BSPBio_001194', 'SCHEMBL135503', 'GTPL4262', 'DTXSID0048420', 'AMY8858', 'CHEBI:135466', 'HMS3742K19', 'BCP13085', 'HY-B0190', 'BDBM50063698', 'AKOS017259237', 'DB12598', '6-amidino-2-naphthyl p-guanidinobenzoate', 'NCGC00160398-02', 'NCGC00160398-03', 'NCGC00160398-04', 'NCGC00160398-13', 'BS-17665', 'FUT-175; FUT 175; FUT175', 'NS00069533', 'D08240', 'MLS-0435512.0001', 'AB01566816_01', 'A840154', 'Q15409374', '(6-carbamimidoyl-2-naphthyl) 4-guanidinobenzoate;Nafamostat', '4-Guanidino-benzoic acid 6-carbamimidoyl-naphthalen-2-yl ester', '6-carbamimidoylnaphthalen-2-yl 4-[(diaminomethylidene)amino]benzoate', '4-Guanidino-benzoic acid 6-carbamimidoyl-naphthalen-2-yl ester(FUT-175)', '7RF', 'FT-0629861', '82956-11-4', 'Nafamostat (mesylate)', 'Nafamostat mesylate', 'Futhan', 'nafamostat mesilate', 'FUT-175', 'Nafamstat Mesilate', 'Ronastat', 'Nafamostat mesylate [USAN]', '6-Carbamimidoylnaphthalen-2-yl 4-guanidinobenzoate dimethanesulfonate', 'Nafamostat mesylate (USAN)', '(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;methanesulfonic acid', 'DTXSID7046128', '6-Amidino-2-naphthyl p-guanidinobenzoate, dimethanesulfonate', '1D2T74921W', 'Nafamostat Mesylate(FUT-175)', '6-amidino-2-naphthyl 4-guanidino-benzoate dimethanesulphonate', 'Ronastat (TN)', 'MFCD00941430', 'Benzoic acid, 4-((aminoiminomethyl)amino)-, 6-(aminoiminomethyl)-2-naphthalenyl ester, dimethanesulfonate', 'Nafamostat mesylate- Bio-X', 'Nafamostat mesilate (JP17)', 'SCHEMBL1568755', 'CHEMBL3989553', 'HY-B0190A', 'AMY8859', 'NAFAMOSTAT MESILATE [JAN]', 'HMS3654J21', '6-Amidino-2-naphthyl 4-Guanidinobenzoate Bis(methanesulfonate)', 'ACT04728', 'ALBB-027243', 'BCP04841', 'NAFAMOSTAT MESILATE [MART.]', 'AC-984', 'NAFAMOSTAT MESILATE [WHO-DD]', 's1386', '4-Guanidinobenzoic Acid 6-Amidino-2-naphthyl Ester Bis(methanesulfonate)', 'AKOS015852498', 'Nafamostat mesylate, >=98% (HPLC)', 'CCG-207877', 'HS-0059', 'BA164628', 'NAFAMOSTAT DIMETHANESULFONATE [MI]', 'FT-0601583', 'N0959', 'SW219392-1', 'D01670', 'F52835', 'J-518196', 'Q27252259', 'Nafamostat mesylate; Futhan; nafamostat mesilate; FUT-175', '6-AMIDINO-2-NAPHTHYL P-GUANIDINOBENZOATE, DIMETHANESULPHONATE', '4-[(Aminoiminomethyl)amino]benzoic acid 6-(aminoiminomethyl)-2-naphthalenyl ester dimethanesulfonate', 'BENZOIC ACID, 4-((AMINOIMINOMETHYL)AMINO)-, 6-(AMINOIMINOMETHYL)-2-NAPHTHALENYL ESTER, DIMETHANESULPHONATE', 'benzoic acid, 4-[(aminoiminomethyl)amino]-, 6-(aminoiminomethyl)-2-naphthalenyl ester, methanesulfonate (1:2)', 'Nafamostat', 'Nafamostat (mesylate)', '82956-11-4']	347.138225	0.8671100000000007	both	mcebio	pluskal_mce_1D3_E8_id
NDCUAPJVLWFHHB-UHNVWZDZSA-N	NDCUAPJVLWFHHB	NC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O	NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	Avibactam	['Avibactam', '1192500-31-4', 'Avibactam free acid', 'NXL104', 'AVE-1330A free acid', 'Avibactam (free acid)', 'Nxl-104 free acid', '[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate', '396731-14-9', 'CHEMBL1689063', 'CHEBI:85984', '06MFO7817I', '(2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide', '1,6-Diazabicyclo(3.2.1)octane-2-carboxamide, 7-oxo-6-(sulfooxy)-, (1R,2S,5R)-rel-', '(1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate', 'Avibactam [INN]', 'Avibactam [USAN:INN]', 'UNII-06MFO7817I', 'Avibactamfreeacid', 'SULFURIC ACID, MONO((1R,2S,5R)-2-(AMINOCARBONYL)-7-OXO-1,6-DIAZABICYCLO(3.2.1)OCT-6-YL) ESTER', 'SULFURIC ACID, MONO[(1R,2S,5R)-2-(AMINOCARBONYL)-7-OXO-1,6-DIAZABICYCLO[3.2.1]OCT-6-YL] ESTER', 'UNII-7352665165', 'AVIBACTAM [MI]', 'AVIBACTAM [USAN]', 'AVIBACTAM [WHO-DD]', 'SCHEMBL1666807', 'AVIBACTAM, (+/-)-', 'GTPL10761', 'DTXSID901026066', 'AMY24028', 'AVI', 'ZAVICEFTA COMPONENT AVIBACTAM', 'BDBM50339145', 'AKOS030526076', 'AVIBACTAM COMPONENT OF ZAVICEFTA', 'CS-0593', 'DB09060', 'AC-35749', 'HY-14879', 'MS-23747', 'NS00070484', 'E80372', 'EN300-22179568', 'Q15410251', 'trans-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octan-2-carboxamide', '(1R,2S,5R)-7-OXO-6-SULFOOXY-1,6-DIAZABICYCLO(3.2.1)OCTANE-2-CARBOXAMIDE', '[(2S,5R)-2-CARBAMOYL-7-OXO-1,6-DIAZABICYCLO[3.2.1]OCTAN-6-YL]OXIDANESULFONIC ACID', '1416134-69-4', '794508-22-8', '1192491-61-4', 'Avibactam (sodium)', 'Avibactam sodium', 'NXL 104', 'Avibactam Sodium Salt', 'NXL-104', 'AVE-1330A', 'Avibactam sodium [USAN]', 'CHEBI:85982', 'AVE-1330A sodium', 'C8SM6IRW7G', '9V824P8TAI', 'sodium (1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate', 'Sodium (2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate', '396731-20-7', 'sodium;[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate', '1,6-Diazabicyclo(3.2.1)octane-2-carboxamide, 7-oxo-6-(sulfooxy)-, monosodium salt, (1R,2S,5R)-rel-', 'Sulfuric Acid Mono[(1R,2S,5R)-2-(aMinocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl] Ester SodiuM Salt', 'Sulfuric acid, mono((1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo(3.2.1)oct-6-yl) ester, sodium salt (1:1)', 'Sulfuric acid, mono((1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo(3.2.1)oct-6-yl) ester, sodium salt (1:1), rel-', 'AVIBACTAM SODIUM [JAN]', 'UNII-9V824P8TAI', 'UNII-C8SM6IRW7G', 'Avibactam sodium; NXL-104', 'CHEMBL2107817', 'SCHEMBL14247700', 'AVIBACTAM SODIUM [WHO-DD]', 'BDBM159600', 'DTXSID701027694', 'AVIBACTAM SODIUM SALT [MI]', 'AVE-1330', 'EX-A2293', 'AVIBACTAM SODIUM, (+/-)-', 'BDBM50512951', 'HY-14879A', 'MFCD28900719', 'AKOS030243377', 'AVIBACTAM SODIUM [ORANGE BOOK]', 'CCG-267346', 'AVYCAZ COMPONENT AVIBACTAM SODIUM', 'AC-29295', 'AS-74970', 'AVIBACTAM SODIUM COMPONENT OF AVYCAZ', 'N-9895', 'Nxl 104, Antibiotic for Culture Media Use Only', 'US9035062, 23', 'A892614', 'Q27158832', 'sodium(1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-ylsulfate', '(2S,5R)-7-Oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide monosodium salt;Avibactam sodium', '790235-32-4', 'sodium ({[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy}sulfonyl)oxidanide', 'Avibactam', 'Avibactam (sodium)', '1192491-61-4']	265.036856	-1.5252999999999983	negative	mcebio	pluskal_mce_1D3_E8_id
YCNIQYLWIPCLNY-QHCPKHFHSA-N	YCNIQYLWIPCLNY	CCC(=O)OC1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O	CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O	Camptothecin-20-O-propionate	"['Camptothecin-20-O-propionate', 'Camptothecin-20(S)-O-propionate', '194414-69-2', 'CZ-48', 'SF 6A', 'CZ48', 'UNII-4S145C552U', 'CZ 48', '4S145C552U', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-(1-oxopropoxy)-, (S)-"", ""(S)-4-ethyl-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl propionate"", '[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate', 'SF-6A', 'CHEMBL124162', 'SCHEMBL1618775', 'DTXSID30173074', 'AKOS040748207', 'MS-26907', 'HY-114668', 'CS-0063753', 'G17424', 'Q27260411', ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 4-ETHYL-4-(1-OXOPROPOXY)-, (4S)-"", 'Camptothecin-20-O-propionate', 'Camptothecin-20(S)-O-propionate', '194414-69-2']"	404.137222	2.967820000000001	positive	mcebio	pluskal_mce_1D3_E9_id
GZSOSUNBTXMUFQ-YFAPSIMESA-N	GZSOSUNBTXMUFQ	COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1	COc1c(O)cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	diosmin	"['diosmin', '520-27-4', 'Barosmin', 'Diosimin', 'Venosmine', 'Diosmil', 'Flebosten', 'Diosmine', 'Daflon', 'Tovene', 'Ven-Detrex', 'Diovenor', 'Buchu Resin', 'Litosmil', 'Veno-V', 'flebosmil', 'Diosminum', 'Rioven', 'Diosmetin 7-O-rutinoside', 'Diosven', 'Flebaven', 'Flebavena', 'Hemerven', 'Insuven', 'Varinon', 'Dioven', 'Diosmetin-7-O-rutinoside', 'Diosmetin 7-rutinoside', 'UNII-7QM776WJ5N', 'Diosmin [INN]', '7QM776WJ5N', 'CCRIS 7915', 'CHEBI:4631', 'DTXSID4045892', 'EINECS 208-289-7', 'NSC-758417', ""3',5,7-trihydroxy-4'-methoxyflavone-7-rutinoside"", 'SE 4601', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', 'DTXCID2025892', ""3',5,7-Trihydroxy-4'-methoxyflavone 7-rutinoside"", 'Diosmin (INN)', 'MFCD00009772', 'NSC 758417', ""3',5,7-trihydroxy-4'-methoxyflavone 7-rhamnoglucoside"", ""3',5,7-Trihydroxy-4'-methoxyflavone-7-(6-O-(-deoxy-alpha-L-mannopyraonsyl)-beta-D-glucopyranoside"", '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', ""3',5-Dihydroxy-4'-methoxy-4-oxo-4H-chromen-7-ylrutosid"", 'DIOSMIN (MART.)', 'DIOSMIN [MART.]', 'DIOSMIN (USP-RS)', 'DIOSMIN [USP-RS]', 'Diosmin, analytical standard', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', '5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one', '5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((6-O-alpha-L-rhamnopyranosyl-beta-D-glycopyranosyl)oxy)-4-chromenon', 'DIOSMIN (EP MONOGRAPH)', 'DIOSMIN [EP MONOGRAPH]', ""3',5-Dihydroxy-4'-methoxy-4-oxo-4H-chromen-7-ylrutosid [IUPAC]"", 'Resin, Buchu', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', '7-((6-O-(6-Deoxy-ga-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one', 'CAS-520-27-4', 'Diosmin [INN:BAN]', 'Diosmin [INN-Spanish]', 'Diosmine [INN-French]', 'Diosminum [INN-Latin]', 'SR-01000799147', 'Diosmina', ""3',5-Dihydroxy-4'-methoxy-4-oxo-4H-chromen-7-ylrutosid (IUPAC)"", 'NCGC00095022-01', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', '4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', 'Daflon (TN)', 'Diosmin (8)', 'DIOSMINE [INCI]', 'DIOSMIN [DSC]', 'DIOSMIN [MI]', 'DIOSMIN [WHO-DD]', 'MLS001304032', 'SCHEMBL120870', 'CHEMBL231884', 'C05CA03', 'BDBM153267', 'GLXC-13353', 'HMS2233P16', 'HMS3713L08', 'Tox21_111392', 's2292', 'AKOS015969767', 'Tox21_111392_1', 'BCP9000612', 'CCG-208570', 'DB08995', 'SMP1_000183', 'NCGC00344564-01', '4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', 'AS-13224', 'BP-12422', 'SMR000718616', 'BCP0726000067', 'NS00005135', 'C10039', 'D07858', 'EN300-18388399', ""3',5,7-trihydroxy-4'-methoxy flavone-7-rutinoside"", 'Q2607865', 'SR-01000799147-4', 'SR-01000799147-5', 'SR-01000799147-6', 'Diosmin, European Pharmacopoeia (EP) Reference Standard', 'Diosmin, United States Pharmacopeia (USP) Reference Standard', 'Diosmin for system suitability, European Pharmacopoeia (EP) Reference Standard', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(O6-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)chromen-4-one', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', '5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE', '7-((6-O-(6-DEOXY-GA-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', 'ACT05288', 'diosmin', 'Diosmin', '520-27-4']"	608.17412	-2.847889999999998	both	mcebio	pluskal_mce_1D3_E9_id
ZNRGQMMCGHDTEI-FUNVUKJBSA-N	ZNRGQMMCGHDTEI	CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2	tropisetron	['tropisetron', '89565-68-4', 'Tropisetronum', 'Novaban', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate', 'Navoban', 'Tropisteron', 'ICS 205930', 'Tropisetron (INN)', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate', 'Navoban (TN)', 'ICF 205-930', 'CHEMBL56564', '6I819NIK1W', 'DTXSID2044137', 'CHEBI:32269', 'MFCD00864399', 'TROPISETRON [INN]', '1alphaH,5alphaH-Tropan-3alpha-yl indole-3-carboxylate', 'DTXCID40819895', 'Tropisetron (as hydrochloride)', 'rel-(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate', 'TKT', 'Lopac-T-104', 'CAS-89565-68-4', 'NSC-759842', 'Tropisetron [INN:BAN]', 'ICS-205930', 'Tropisetronum [INN-Latin]', 'UNII-6I819NIK1W', 'NCGC00015984-03', 'ICS-205-930', 'TROPISETRON [MI]', 'SDZ-ICS-930 free base', 'TROPISETRON [MART.]', 'SCHEMBL18297', 'SCHEMBL18298', 'SCHEMBL18299', 'GTPL260', 'TROPISETRON [WHO-DD]', 'ics205-930', 'SCHEMBL3953452', 'CHEMBL1289230', 'SCHEMBL13287285', 'CHEBI:94647', 'HMS2090D16', 'HMS3886M10', 'HY-B0072', 'Tox21_110272', 'BDBM50108392', 'PDSP1_000776', 'PDSP2_000764', 's5538', '(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate', 'AKOS015969677', 'Tox21_110272_1', 'CCG-267308', 'CS-1146', 'DB11699', '1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-', 'NCGC00015984-01', 'NCGC00015984-04', 'NCGC00161414-01', 'NCGC00161414-03', 'NCGC00390718-01', '89565-86-6', 'NS00006001', 'D02130', 'Q29428', 'AB00698553-07', 'AB00698553-09', 'EN300-18551093', 'EN300-27122033', 'BRD-K50866992-003-09-5', 'BRD-K50866992-003-10-3', 'Q27166461', 'Z2681891229', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-YL INDOLE-3-CARBOXYLATE', '(1R,3S,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 1H-INDOLE-3-CARBOXYLATE', '1H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester', 'SDZ-ICS-930', '1H-Indole-3-carboxylic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-yl ester', 'SDZ-ICS-930 (free base)', 'tropisetron', 'Tropisetron', '89565-68-4']	284.152478	2.4667700000000004	missing	mcebio	pluskal_mce_1D3_E9_id
XASIMHXSUQUHLV-UHFFFAOYSA-N	XASIMHXSUQUHLV	CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1	CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1	Camostat	['Camostat', '59721-28-7', 'Camostat [INN]', 'camostate', '[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate', '0FD207WKDU', '4-(2-(2-(Dimethylamino)-2-oxoethoxy)-2-oxoethyl)phenyl 4-guanidinobenzoate', 'Camostat (INN)', 'Foipan', 'p-Guanidinobenzoic acid, ester with (p-hydroxyphenyl)acetic acid, ester with N,N-dimethylglycolamide', 'Camostatum', 'Camostatum [INN-Latin]', 'CHEMBL85164', 'CCRIS 7219', 'NCGC00167526-01', 'UNII-0FD207WKDU', 'camostat-mesilate', 'Dimethylcarbamoylmethyl 4-(4-guqnidinobenzoyloxy)phenylacetat', 'CAMOSTAT [MI]', 'CAMOSTAT [WHO-DD]', 'US9199927, camostat', 'SCHEMBL125269', 'CHEMBL590799', 'GTPL6432', 'DTXSID6044010', 'CHEBI:135632', 'BDBM193418', 'BCP22042', 'EX-A5738', 'BDBM50031706', 'BDBM50424712', 'BCP9000475', 'DB13729', 'NCGC00167526-03', 'FT-0630715', 'NS00126543', 'D07606', 'Q5026909', '2-(Dimethylamino)-2-oxoethyl4-(4-guanidinobenzoyloxy)phenylacetate', '4-(2-(2-(Dimethylamino)-2-oxoethoxy)-2-oxoethyl)phenyl4-guanidinobenzoate', 'N,N-dimethyl carbamoylmethyl-p-(p-guanidinobenzoyloxy) phenyl-acetate', '[4-[2-(2-dimethylamino-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate', '4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate', '4-Guanidino-benzoic acid 4-dimethylcarbamoylmethoxycarbonylmethyl-phenyl ester; compound with methanesulfonic acid', 'benzeneacetic acid,4-((4-((aminoiminomethyl)amino)benzoyl)oxy)-,2-(dimethylamino)-2-oxoethyl ester', 'DB-053447', '59721-29-8', 'Camostat (mesylate)', 'Camostat mesylate', 'camostat mesilate', 'Camostat Methanesulfonate', 'MFCD00941410', 'FOY305', 'Camostat mesilate [JAN]', 'DTXSID0020238', 'Camostat mesilate;FOY305;FOY-S980', '4-(2-(2-(dimethylamino)-2-oxoethoxy)-2-oxoethyl)phenyl 4-guanidinobenzoate methanesulfonate', 'DTXCID20238', '2-(Dimethylamino)-2-oxoethyl 4-(4-guanidinobenzoyloxy)phenylacetate methanesulphonate', 'methanesulfonic acid 4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate', '451M50A1EQ', 'CAS-59721-29-8', '4-[[4-[(Aminoiminomethyl)amino]benzoyl]oxy]benzeneacetic Acid 2-(Dimethylamino)-2-oxoethyl Ester Methanesulfonate', 'FOY-305', 'Foipan (TN)', 'Camostat mesylate- Bio-X', 'Camostat mesilate (JP17)', 'MLS006010697', 'SCHEMBL871583', 'FOY-S980', 'Camostat Mesilate (FOY-305)', 'CHEBI:31347', 'AMY8832', 'CAMOSTAT MESILATE [MART.]', 'HMS3651D04', 'CAMOSTAT MESILATE [WHO-DD]', 'BCP06708', 'EX-A4154', 'Tox21_112523', 'Camostat mesylate, >=98% (HPLC)', 's2874', 'CAMOSTAT METHANESULFONATE [MI]', 'AKOS015966692', 'AKOS026750463', 'Tox21_112523_1', 'AC-8540', 'CCG-269652', 'HS-0060', 'NCGC00167526-02', '4-(2-(2-(dimethylamino)-2-oxoethoxy)-2-oxoethyl)phenyl 4-((diaminomethylene)amino)benzoate methanesulfonate', 'BC164270', 'HY-13512', 'SMR002530343', 'SY060177', 'DB-072684', 'C2977', 'FT-0648873', 'SW219517-1', 'D01766', 'F20649', 'A832436', 'Q-200778', 'Q23731028', '4-(2-(2-(dimethylamino)-2-oxoethoxy)-2-oxoethyl)phenyl4-guanidinobenzoatemethanesulfonate', '4-(2-{[2-(dimethylamino)-2-oxoethyl]oxy}-2-oxoethyl)phenyl 4-{[amino(imino)methyl]amino}benzoate methanesulfonate', '4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-[(diaminomethylidene)amino]benzoate; methanesulfonic acid', 'Camostat mesilate; FOY305; FOY-S980', 'Camostat', 'Camostat (mesylate)', '59721-29-8']	398.15902	0.0321600000000015	both	mcebio	pluskal_mce_1D3_E9_id
MODANUIUGHBEKV-XBPADCTDSA-N	MODANUIUGHBEKV	CC(CCC(=O)CF)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	SCHEMBL24564445	['SCHEMBL24564445', 'Gut restricted-7', 'HY-135747', 'CS-0113920', 'GR-7', 'SCHEMBL24564445', 'Gut restricted-7', None]	488.260788	4.759000000000005	negative	mcebio	pluskal_mce_1D3_E9_id
SGXXNSQHWDMGGP-IZZDOVSWSA-N	SGXXNSQHWDMGGP	CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	nizatidine	"['nizatidine', '76963-41-2', 'Axid', 'Zanizal', 'Nizax', 'LY-139037', 'ZE-101', 'ZL-101', ""(E)-N-(2-(((2-((dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethyl)-N'-methyl-2-nitroethene-1,1-diamine"", 'NCGC00016934-01', 'CAS-76963-41-2', 'N-(2-(((2-((Dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', 'Niaztidine', '(E)-N-(2-(((2-((dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', 'dimethyl[(4-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine', 'N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamine', 'SMR000466384', 'Acinon (TN)', 'Axid (TN)', 'DTXCID403376', 'MFCD00865660', 'Prestwick2_000921', 'SCHEMBL769', 'SCHEMBL770', 'CHEMBL653', 'LY-139037, Nizatidine', 'MLS000759518', 'MLS001076680', 'MLS001424001', 'BIDD:GT0761', 'Nizatidine, analytical standard', 'GTPL7248', 'Nizatidine (JP17/USP/INN)', 'Nizatidine for system suitability', 'HMS2051K04', 'HMS2094A15', 'HMS2235N05', 'Pharmakon1600-01505985', 'HY-B0310', 'Tox21_110691', 'Tox21_301594', 'NSC759289', 'AKOS015900643', 'Tox21_110691_1', 'AC-5272', 'CCG-100836', 'DB00585', 'HS-0083', 'NC00086', 'NCGC00016934-02', 'NCGC00016934-06', 'NCGC00255252-01', ""(E)-N-{2-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)thio]ethyl}-N'-methyl-2-nitroethene-1,1-diamine"", 'BN166185', 'dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine', 'SBI-0206937.P001', 'NS00010189', 'C07270', 'D00440', 'EN300-119524', 'AB00698253-07', 'AB00698253_09', 'Benzenesulfonylchloride,4-hydroxy-3-nitro-(9CI)', 'A838919', 'L000761', 'SR-01000765410', 'Q1188290', 'SR-01000765410-4', 'BRD-K73589491-001-05-4', 'BRD-K92193792-001-01-7', 'Z1521553983', ""(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine"", '(E)-N-(2-((2-((dimethylamino)methyl)thiazol-4-yl)methylthio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', ""(E)-N1'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine"", ""(E)-N1'-[2-[[2-[(dimethylamino)methyl]-4-thiazolyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine"", ""1,1-Ethenediamine, N'-[2-[[[2-[(dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N-methyl-2-nitro-"", ""N-{2-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine"", 'Nizatidinum', 'Nizatidina', 'CHEBI:7601', 'DTXSID5023376', 'nizatidine', 'Nizatidine', '76963-41-2']"	331.113667	1.2130799999999995	both	mcebio	pluskal_mce_1D3_E9_id
XHBVYDAKJHETMP-UHFFFAOYSA-N	XHBVYDAKJHETMP	c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1	c1nccc(-c2c3ncc(-c4ccc(OCCN5CCCCC5)cc4)cn3nc2)c1	dorsomorphin	['dorsomorphin', '866405-64-3', '6-(4-(2-(Piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine', 'Compound C', 'BML-275', 'AMPK Inhibitor, Compound C', '6-[4-(2-Piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine', 'Dorsomorphin free base', 'AMPK Inhibitor', '866405-64-3 (free base)', 'Dorsomorphin(BML-275)', '10K52CIC1Z', 'CHEMBL478629', 'CHEBI:78510', 'MFCD08705402', '4-(6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine', '6-(4-(2-(1-Piperidinyl)ethoxy)phenyl)-3-(4-pyridinyl)pyrazolo(1,5-a)pyrimidine', '4-(6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)pyridine', 'Pyrazolo(1,5-a)pyrimidine, 6-(4-(2-(1-piperidinyl)ethoxy)phenyl)-3-(4-pyridinyl)-', 'compound C dorsomorphin', '6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-3-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine', 'Pyrazolo[1,5-a]pyrimidine, 6-[4-[2-(1-piperidinyl)ethoxy]phenyl]-3-(4-pyridinyl)-', 'BML-275 free base', 'Dorsomorphin (Compound C)', 'UNII-10K52CIC1Z', 'SCHEMBL463155', 'GTPL4907', 'Dorsomorphin, >=98% (HPLC)', 'EX-A616', 'XHBVYDAKJHETMP-UHFFFAOYSA-N', 'DTXSID401006988', 'HMS3229A20', 'HMS3673K07', 'BCP06649', 'BDBM50262685', 'HY-13418A', 's7840', 'AKOS005255631', 'CCG-206817', 'DB08597', 'SB19028', '(6-(4-(2-piperidin-1-ylethoxy)phenyl))-3-pyridin-4-ylpyrazolo(1,5-a)pyrimidine', 'NCGC00165869-01', 'NCGC00165869-02', 'NCGC00165869-03', 'NCGC00165869-23', 'AC-27419', 'AS-56360', 'BD162565', 'D5394', 'NS00071004', 'P16965', 'A841757', 'BRD-K54233340-300-01-0', 'Q27077101', '4-(6-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-alpha]pyrimidin-3-yl)pyridine', '6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-yl-pyrazolo[1,5-a]pyrimidine', '6-[4-[2-(1-piperidinyl)ethoxy]phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine', '6-[4-[2-(1-piperidyl)ethoxy]phenyl]-3-(4-pyridyl)pyrazolo[1,5-a]pyrimidine', 'BML275', 'FT-0700383', 'Compound C; BML-275', 'dorsomorphin', 'Dorsomorphin', '866405-64-3']	399.20591	2.886340000000001	positive	mcebio	pluskal_mce_1D3_E9_id
ULPKSWAQDCJLMN-UHFFFAOYSA-N	ULPKSWAQDCJLMN	Cc1cc(C(=O)Nc2c(Cl)cc(Cl)cc2)no1	Cc1cc(C(=O)Nc2c(Cl)cc(Cl)cc2)no1	UTL-5G	['UTL-5G', '646530-37-2', '3-Isoxazolecarboxamide, N-(2,4-dichlorophenyl)-5-methyl-', 'N-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide', 'N-(2,4-Dichlorophenyl)-5-methyl-3-isoxazolecarboxamide', 'N-(2,4-Dichlorophenyl)-5-methylisoxazole-3-carboxamide', 'BL421NQ9XM', 'GBL-5g', 'UNII-BL421NQ9XM', 'SCHEMBL10009062', 'DTXSID40589349', 'EX-A7565', 'STK484253', 'AKOS003396382', 'MS-23835', 'DB-431711', 'HY-117082', 'CS-0063671', 'G13528', 'UTL-5G', 'UTL-5g', '646530-37-2']	269.996283	3.0520900000000006	missing	mcebio	pluskal_mce_1D3_E9_id
COFMYJWNXSFLKQ-QIROLCGISA-N	COFMYJWNXSFLKQ	CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2cc(O)c(C(=O)O)cc2)C1=O	CC(/C=C1\SC(=S)N(CCCC(=O)Nc2cc(O)c(C(=O)O)cc2)C1=O)=C\c1ccccc1	ML 145	['ML 145', '1164500-72-4', 'MLS000575039', '2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid', 'CHEMBL1384502', 'ML145', 'SMR000208964', '2-hydroxy-4-({4-[5-(2-methyl-3-phenyl-2-propen-1-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid', 'SCHEMBL17240991', 'BDBM50185', 'cid_2286812', '2-Hydroxy-4-(4-((Z)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)butanamido)benzoic acid', '2-Hydroxy-4-(4-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)butanamido)benzoic acid', '431994-94-4', 'STL227169', 'AKOS002214580', 'MS-28974', 'HY-107536', 'CS-0028834', 'G13239', 'MLS-0205231.0001', 'MLS-0205231.0002', '2-hydroxy-4-[(4-{(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoyl)amino]benzoic acid', '2-hydroxy-4-[[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]benzoic acid', '2-Hydroxy-4-[4-(5Z)-5-[(E)-2-methyl -3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1 ,3-thiazolidin-3-yl]butanoylamino]benzoic acid', '2-hydroxy-4-[4-[(5Z)-4-keto-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-2-thioxo-thiazolidin-3-yl]butanoylamino]benzoic acid', '4-[4-[(5Z)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-2-oxidanyl-benzoic acid', '2-Hydroxy-4-[4-(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid', 'ML 145', 'ML 145', '1164500-72-4']	482.097014	3.704360000000002	both	mcebio	pluskal_mce_1D3_E9_id
IPCSVZSSVZVIGE-UHFFFAOYSA-N	IPCSVZSSVZVIGE	CCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCC(=O)O	palmitic acid	['palmitic acid', 'Hexadecanoic acid', '57-10-3', 'Cetylic acid', 'palmitate', 'n-Hexadecanoic acid', 'Hexadecylic acid', '1-Pentadecanecarboxylic acid', 'Hydrofol', 'n-Hexadecoic acid', 'Palmitinic acid', 'hexaectylic acid', 'Pentadecanecarboxylic acid', '1-Hexyldecanoic Acid', 'Industrene 4516', 'Emersol 140', 'Emersol 143', 'Hystrene 8016', 'Hystrene 9016', 'hexadecoic acid', 'Palmitinsaeure', 'Palmitic acid, pure', 'Palmitic acid 95%', 'Kortacid 1698', 'FEMA No. 2832', 'Loxiol EP 278', 'Palmitic acid (natural)', 'Hydrofol Acid 1690', 'Cetyl acid', 'Prifac 2960', 'C16:0', 'HSDB 5001', 'Pristerene 4934', 'Pristerene-4934', 'Edenor C16', 'NSC 5030', 'AI3-01594', 'Lunac P 95KC', 'Lunac P 95', 'Lunac P 98', 'CCRIS 5443', 'Prifac-2960', 'CHEBI:15756', 'NSC5030', 'NSC-5030', 'EINECS 200-312-9', 'UNII-2V16EO95H1', 'FA 16:0', 'BRN 0607489', 'Palmitic acid (NF)', 'DTXSID2021602', 'Glycon P-45', 'IMEX C 1498', '2V16EO95H1', 'Hexadecanoic acid (9CI)', 'MFCD00002747', '67701-02-4', 'Palmitic acid (7CI,8CI)', 'CHEMBL82293', 'DTXCID101602', 'CH3-[CH2]14-COOH', 'EC 200-312-9', '4-02-00-01157 (Beilstein Handbook Reference)', 'n-hexadecoate', 'LMFA01010001', 'PA 900', 'EDENOR C 16-98-100', 'FA 1695', 'SURFAXIN COMPONENT PALMITIC ACID', '1-hexyldecanoate', 'NCGC00164358-01', 'LUCINACTANT COMPONENT PALMITIC ACID', '1219802-61-5', 'pentadecanecarboxylate', 'Hexadecanoic acid 10 microg/mL in Acetonitrile', 'HEXADECANOIC-11,11,12,12-D4 ACID', 'PALMITIC ACID (II)', 'PALMITIC ACID [II]', 'PALMITIC ACID (MART.)', 'PALMITIC ACID [MART.]', 'CH3-(CH2)14-COOH', 'Palmitic acid; Hexadecanoic acid', 'PLM', 'palmic acid', 'Hexadecanoate (n-C16:0)', 'PALMITIC ACID (EP MONOGRAPH)', 'PALMITIC ACID [EP MONOGRAPH]', 'Acid, Palmitic', 'CAS-57-10-3', 'Acid, Hexadecanoic', 'SR-01000944716', 'Palmitic acid [USAN:NF]', 'palmitoate', 'Hexadecoate', 'Palmitinate', 'Palmitinsaure', 'palmitic-acid', 'palmitoic acid', 'Hexadecanoicacid', 'Aethalic acid', 'Hexadecanoic acid Palmitic acid', '2hmb', '2hnx', 'Palmitic acid_jeyam', 'n-Hexadecyclic Acid', 'fatty acid 16:0', 'Palmitic Acid, FCC', 'Kortacid 1695', 'Palmitic acid_RaGuSa', 'Univol U332', 'Prifrac 2960', 'Hexadecanoic acid anion', 'Hexadecanoic--d5 Acid', '3v2q', 'Palmitic acid, >=99%', 'bmse000590', 'Epitope ID:141181', 'CETYL ACID [VANDF]', 'PALMITIC ACID [MI]', 'SCHEMBL6177', 'PALMITIC ACID [DSC]', 'PALMITIC ACID [FCC]', 'PALMITIC ACID [FHFI]', 'PALMITIC ACID [HSDB]', 'PALMITIC ACID [INCI]', 'PALMITIC ACID [USAN]', 'FAT', 'WLN: QV15', '1-MONOPALMITIN_met001', 'P5585_SIGMA', 'PALMITIC ACID [VANDF]', 'GTPL1055', 'QSPL 166', 'PALMITIC ACID [USP-RS]', 'PALMITIC ACID [WHO-DD]', '(1(1)(3)C)hexadecanoic acid', '1b56', 'HMS3649N08', 'Palmitic acid, analytical standard', 'Palmitic acid, BioXtra, >=99%', 'Palmitic acid, Grade II, ~95%', 'HY-N0830', 'Palmitic acid, natural, 98%, FG', 'Tox21_112105', 'Tox21_201671', 'Tox21_302966', 'AC9381', 'BBL011563', 'BDBM50152850', 's3794', 'STL146733', 'Palmitic acid, >=95%, FCC, FG', 'AKOS005720983', 'Tox21_112105_1', 'CCG-267027', 'CR-0047', 'DB03796', 'Palmitic acid, for synthesis, 98.0%', 'NCGC00164358-02', 'NCGC00164358-03', 'NCGC00256424-01', 'NCGC00259220-01', 'BP-27917', 'Palmitic acid, purum, >=98.0% (GC)', 'SY006518', 'CS-0009861', 'NS00008548', 'P0002', 'P1145', 'Palmitic acid, SAJ first grade, >=95.0%', 'EN300-19603', 'C00249', 'D05341', 'Palmitic acid, Vetec(TM) reagent grade, 98%', 'PALMITIC ACID (CONSTITUENT OF SPIRULINA)', 'Palmitic acid, >=98% palmitic acid basis (GC)', 'A831313', 'Q209727', 'PALMITIC ACID (CONSTITUENT OF FLAX SEED OIL)', 'PALMITIC ACID (CONSTITUENT OF SAW PALMETTO)', 'SR-01000944716-1', 'SR-01000944716-2', 'BA71C79B-C9B1-451A-A5BE-B480B5CC7D0C', 'PALMITIC ACID (CONSTITUENT OF BORAGE SEED OIL)', 'PALMITIC ACID (CONSTITUENT OF SPIRULINA) [DSC]', 'F0001-1488', 'Z104474418', 'PALMITIC ACID (CONSTITUENT OF EVENING PRIMROSE OIL)', 'PALMITIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Palmitic acid, certified reference material, TraceCERT(R)', 'Palmitic acid, European Pharmacopoeia (EP) Reference Standard', 'Palmitic acid, United States Pharmacopeia (USP) Reference Standard', 'Palmitic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Sodium Palmitate, Palmitic acid sodium salt, Sodium hexadecanoate, Sodium pentadecanecarboxylate, HSDB 759', 'hexadecanoate', 'C16H32O2', 'FT-0626965', 'FT-0772579', 'A14813', 'palmitic acid', 'Palmitic acid', '57-10-3']	256.24023	5.552300000000005	missing	mcebio	pluskal_mce_1D3_E9_id
WXMARHKAXWRNDM-GAMIEDRGSA-N	WXMARHKAXWRNDM	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Diosgenin glucoside	"['Diosgenin glucoside', 'Trillin', 'Disogluside', '14144-06-0', 'Disoglusido', 'Disoglusidum', 'Disogluside [INN]', 'CHEBI:74020', 'diosgenin 3-beta-D-glucoside', 'Collettiside I', '8KI671F2NS', 'diosgenin 3-O-beta-D-glucoside', '(25R)-3beta-(beta-D-Glucopyranosyloxy)spirost-5-ene', '(25R)-spirost-5-en-3beta-ol 3-O-beta-D-glucopyranoside', '3-O-(Glcbeta)-(25R)-spirost-5en-3beta-ol', 'Diosgeninglucoside', ""(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol"", '(25R)-spirost-5-en-3beta-yl beta-D-glucopyranoside', 'b-D-Glucopyranoside, (3b,25R)-spirost-5-en-3-yl', 'Melongoside B', 'Funkioside A', '(3beta,25R)-spirost-5-en-3-yl beta-D-glucopyranoside', 'Diosgenin 3-glucoside', 'Disoglusidum [INN-Latin]', 'Disoglusido [INN-Spanish]', 'UNII-8KI671F2NS', 'Collettinside I', 'diosgenin 3-O-beta-D-glucopyranoside', 'Diosgenin-glucoside', ""Prosapogenin D'3"", '3-O-beta-D-Glc-diosgenin', 'CHEMBL395414', 'SCHEMBL2734312', 'HY-N0730', 'BDBM50021400', 's9068', 'AKOS015960440', 'CCG-270115', 'AC-11225', 'AC-34930', 'MS-30378', 'CS-0009743', 'C20709', '1H-Pyrrole-2,4-dicarboxylicacid, 3,5-dimethyl-', 'A885676', 'Q-100152', 'Q27144338', '(3beta,25R)-Spirost-5-en-3-ol 3-O-beta-D-glucopyranoside', 'Diosgenin glucoside', 'Diosgenin glucoside', '14144-06-0']"	576.366219	3.538100000000002	negative	mcebio	pluskal_mce_1D3_E10_id
LVRFTAZAXQPQHI-YFKPBYRVSA-N	LVRFTAZAXQPQHI	CC(C)CC(O)C(=O)O	CC(C)C[C@H](O)C(=O)O	13748-90-8	['13748-90-8', 'L-Leucic acid', '(S)-2-hydroxy-4-methylpentanoic acid', '(S)-leucic acid', '(2S)-2-hydroxy-4-methylpentanoic acid', 'Pentanoic acid, 2-hydroxy-4-methyl-, (2S)-', 'Leucic acid, L-', 'L-2-Hydroxy-4-methylvaleric acid', '(S)-(-)-2-Hydroxyisocaproic acid', 'hydroxyisocaproic acid', 'L-alpha-HYDROXYISOCAPROIC ACID', 'L-2-hydroxyisocaproic acid', '(S)-2-hydroxyisocaproic acid', '(+)-2-hydroxyisocaproic acid', 'hydroxy-isocaproic acid', '(S)-2-Hydroxy-4-methylvaleric Acid', '6B33FPI2OZ', 'L-.alpha.-Hydroxyisocaproic acid', '(+)-alpha-Hydroxyisocaproic acid', '2S-hydroxy-4-methyl-pentanoic acid', 'NSC-152493', '(2S)-2-Hydroxy-4-methyl-pentanoic acid', 'MFCD00064214', 'Hydroxyisocaproate', 'L-Leucate', '(S)-Leucate', 'Valeric acid, L-', 'EINECS 237-329-6', 'S-2-Hydroxy-4-methylpentanoic acid', 'L-a-Hydroxyisocaproate', 'L-2-Hydroxyisocaproate', '(+)-a-Hydroxyisocaproate', 'L-alpha-Hydroxyisocaproate', '(S)-2-Hydroxyisocaproate', 'L-a-Hydroxyisocaproic acid', '(+)-2-Hydroxyisocaproate', 'UNII-6B33FPI2OZ', 'Valeric acid, L-(+)-', '(+)-alpha-Hydroxyisocaproate', 'LEUCIC ACID, (S)-', '(+)-a-Hydroxyisocaproic acid', 'SCHEMBL361589', 'L-2-Hydroxy-4-methylvalerate', 'LEUCIC ACID, (+)-', 'S-2-Hydroxy-4-methylpentanoate', 'CHEBI:44510', 'DTXSID80884643', '(+)-?-HYDROXYISOCAPROATE', '(2S)-2-hydroxy-4-methylpentanoate', '(S)-2-hydroxy-4-methyl-Pentanoate', 'L-2-Hydroxy-4-methylpentanoic acid', '(2S)-2-hydroxy-4methylvaleric acid', '(S)-2-hydroxy-4-methylpentanoicacid', 'LMFA01050408', 'NSC152493', 's6046', '(2S)-2-hydroxy-4-methylvaleric acid', 'AKOS016843434', 'NSC 152493', '(S)-2-hydroxy-4-methyl-Pentanoic acid', 'DS-16256', 'HY-30215', '(+)-.ALPHA.-HYDROXYISOCAPROIC ACID', '(S)-(-)-2-Hydroxyisocaproic acid, 98%', 'CS-0000169', 'L0026', 'NS00123325', 'Pentanoic acid,2-hydroxy-4-methyl-,(2S)-', 'EN300-207344', 'F14883', 'J-007028', 'J-521650', 'Q27104531', 'Z1205493588', '(S)-(?)-2-Hydroxyisocaproic acid', '13748-90-8', '(S)-Leucic acid', '13748-90-8']	132.078644	0.478	negative	mcebio	pluskal_mce_1D3_E10_id
QVCMHGGNRFRMAD-XFGHUUIASA-N	QVCMHGGNRFRMAD	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23	C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	monocrotaline	['monocrotaline', 'Crotaline', '315-22-0', 'Monocrotalin', '(-)-Monocrotaline', 'CHEBI:6980', 'Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate', '(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione', 'MLS002153902', 'DTXSID9020902', 'NCI-C56462', '14,19-Dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione', '73077K8HYV', 'NSC 28693', '(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione', 'NCGC00164256-01', 'A 6080', 'DTXCID50902', '2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-', '2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-', 'CCRIS 416', 'HSDB 3513', 'SR-01000838886', '(2,3,4-gh)pyrrolizine-2,6(3H)-dione, (4,5,8,10,12,13,13a,13b)-octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino-', 'BRN 0048732', 'UNII-73077K8HYV', 'NSC-28693', 'CAS-315-22-0', 'Prestwick_338', '20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13alpha,14alpha)-', 'Spectrum_001224', 'Prestwick0_000603', 'Prestwick1_000603', 'Prestwick2_000603', 'Prestwick3_000603', 'Spectrum2_000906', 'Spectrum3_000947', 'Spectrum4_001057', 'Spectrum5_001233', 'MONOCROTALINE [MI]', '12-beta,13-beta-Dihydroxy-12-alpha,13-alpha,14-alpha-trimethylcrotal-1-enine', '14,19-Dihydro-12,13-dihydroxy(13-alpha,14-alpha)-20-norcrotalanan-11,15-dione', 'MONOCROTALINE [HSDB]', 'MONOCROTALINE [IARC]', 'BSPBio_000506', 'KBioGR_001354', 'KBioSS_001704', '4-27-00-06660 (Beilstein Handbook Reference)', 'DivK1c_000959', 'SCHEMBL164486', 'SPECTRUM1502252', 'SPBio_000752', 'SPBio_002725', 'BPBio1_000558', 'CHEMBL521035', 'MEGxp0_001899', 'ACon0_000305', 'ACon1_000179', 'HMS502P21', 'KBio1_000959', 'KBio2_001704', 'KBio2_004272', 'KBio2_006840', 'KBio3_002014', 'Monocrotaline, analytical standard', 'NINDS_000959', 'HMS1569J08', 'HMS1921P04', 'HMS2096J08', 'HMS2235J12', 'HY-N0750', 'Tox21_112094', 'Tox21_201509', 'Tox21_302874', 'BDBM50480309', 'CCG-39621', 'MFCD00084656', 's3812', 'AKOS015969712', 'AKOS032962048', 'Tox21_112094_1', 'CS-6164', 'FS-5652', 'SDCCGMLS-0066675.P001', '20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)-', 'IDI1_000959', 'NCGC00179538-01', 'NCGC00179538-02', 'NCGC00179538-03', 'NCGC00256518-01', 'NCGC00259060-01', 'NCGC00262539-03', '1ST14173', 'AC-34918', 'SMR001233251', 'JACS 72: 158 (1950)', 'Q-100395', 'SR-01000838886-3', 'SR-01000838886-4', 'BRD-K65508953-001-05-5', 'BRD-K65508953-001-08-9', 'Q27107379', '(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0??,??]hexadec-10-ene-3,7-dione', '(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione', '(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione', '(3R,4R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione', '109525-74-8', '2H-(1,6)DIOXACYCLOUNDECINO(2,3,4-GH)PYRROLIZINE-2,6(3H)-DIONE, 4,5,8,10,12,13,13A,13B-OCTAHYDRO-4,5-DIHYDROXY-3,4,5-TRIMETHYL-, (3R-(3R*,4R*,5R*,13AR*,13BR*))-', 'rel-(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione', 'monocrotaline', 'Monocrotaline', '315-22-0']	325.152537	-0.3925999999999994	positive	mcebio	pluskal_mce_1D3_E10_id
IQPNAANSBPBGFQ-UHFFFAOYSA-N	IQPNAANSBPBGFQ	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	luteolin	"['luteolin', '491-70-3', 'Digitoflavone', 'Luteolol', ""3',4',5,7-Tetrahydroxyflavone"", '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one', 'Flacitran', 'Luteoline', 'Salifazide', 'Weld Lake', 'Yama kariyasu', 'Cyanidenon 1470', ""5,7,3',4'-Tetrahydroxyflavone"", 'Bismite', 'C.I. Natural Yellow 2', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one', 'Cyanidenon-1470', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'CCRIS 3790', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone', 'UNII-KUX1ZNC9J2', 'KUX1ZNC9J2', 'EINECS 207-741-0', 'BRN 0292084', 'Luteolin (Standard)', 'CHEBI:15864', 'C.I. 75590', ""FLAVONE, 3',4',5,7-TETRAHYDROXY-"", 'MFCD00017309', 'CHEMBL151', 'DTXSID4074988', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-chromenone', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one', '1318-21-4', 'SMR000326896', '7-Tetrahydroxyflavone', 'SR-01000779333', 'Daphneflavonol', 'Flavopurpol', 'Lutl', '4dew', '4dgn', '4hkn', 'Luteolin,(S)', ""3',4',5,7-Tetrahydroxy-Flavone"", 'LU2', 'Prestwick_122', 'LUTEOLIN [INCI]', 'LUTEOLIN [MI]', 'Prestwick0_000870', 'Prestwick1_000870', 'Prestwick2_000870', 'Prestwick3_000870', 'LUTEOLIN [WHO-DD]', 'BIDD:PXR0059', 'Lopac0_000660', 'Oprea1_849964', 'SCHEMBL20426', 'BSPBio_000919', 'Luteolin, analytical standard', 'MLS000697655', 'MLS000860038', 'MLS002154043', 'MLS006011917', 'BIDD:ER0122', 'SPBio_002840', 'BDBM7459', 'BPBio1_001011', 'GTPL5215', 'MEGxp0_000143', 'DTXCID6040668', 'ACon1_000223', 'cid_5280445', 'HY-N0162R', 'HMS1570N21', 'HMS2097N21', 'HMS2220C06', 'HMS3356L02', 'HMS3561N09', 'HMS3649N21', 'HMS3656A05', 'HMS3714N21', 'Luteolin, >=99.0% (TLC)', 'BCP03511', 'HY-N0162', 'TNP00073', 'Luteolin, >=98% (TLC), powder', 'LMPK12110006', 's2320', 'AKOS002140588', 'AC-1125', 'BCP9000865', 'CCG-208309', 'CS-4611', 'DB15584', 'KS-5202', 'Luteolin 100 microg/mL in Acetonitrile', 'SMP2_000042', 'NCGC00016467-01', 'NCGC00016467-02', 'NCGC00016467-03', 'NCGC00016467-04', 'NCGC00016467-05', 'NCGC00016467-06', 'NCGC00016467-07', 'NCGC00016467-08', 'NCGC00016467-12', 'NCGC00016467-21', 'NCGC00142375-01', 'NCGC00142375-02', 'NCGC00142375-03', 'NCGC00179375-01', 'NCGC00179375-02', '1ST40243', 'CAS-491-70-3', 'SY030155', 'BCP0726000198', 'CS-0694839', 'FT-0600053', 'NS00015143', 'SW196433-3', 'T2682', 'C01514', 'L 9283', 'S00110', 'EN300-1659559', 'A827664', 'Luteolin, primary pharmaceutical reference standard', 'Q415011', 'Q-100551', 'SR-01000779333-4', 'SR-01000779333-5', 'SR-01000779333-7', 'BRD-K05236810-001-05-9', '23A002A4-B47B-46CD-848C-65042EACF3FF', 'Z1741977179', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-benzopyrone-4-one', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one #', '4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'Argemexitin', 'BBL027837', 'STK801923', 'NCGC00142375-01,NCGC00142375-02', 'Luteoline; Luteolol; Digitoflavone', 'luteolin', 'Luteolin', '491-70-3']"	286.047738	0.5242099999999998	both	mcebio	pluskal_mce_1D3_E10_id
KYQZWONCHDNPDP-QNDFHXLGSA-N	KYQZWONCHDNPDP	O=c1c(-c2ccc(O)cc2)coc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2	Daidzin	"['Daidzin', '552-66-9', 'Daidzoside', 'Daidzein 7-O-glucoside', 'Daidzein 7-glucoside', 'Daidzein-7-glucoside', 'daidzein 7-O-beta-D-glucoside', '7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'UNII-4R2X91A5M5', 'BRN 0059741', 'NPI 031D', 'CHEBI:42202', '4R2X91A5M5', '4-18-00-01808 (Beilstein Handbook Reference)', 'MFCD00017466', '3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', '7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one', 'DAIDZIN (USP-RS)', 'DAIDZIN [USP-RS]', 'DZN', 'daidzein-7-o-glucoside', 'Dadzin', 'Daidzin?', '2vle', ""7-O-glucosyl-4'-hydroxyisoflavone"", 'Daidzein-7-O-beta-D-glucopyranoside', 'DAIDZEIN DAIDZIN', '7-O-beta-D-glucopyranoside', 'Daidzin, analytical standard', 'MLS006010640', 'BIDD:ER0154', 'DAIDZEIN DAIDZIN [MI]', 'SCHEMBL315373', 'CHEMBL486422', 'MEGxp0_000530', 'NPI-031D', 'ACon1_002092', 'DTXSID00862180', 'Daidzin, >=95.0% (HPLC)', '3-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', 'Daidzein 7-O-|A-D-glucopyranoside', 'HY-N0018', 'Daidzein 7-O-beta-D-glucopyranoside', '3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside', 'BDBM50409029', ""7,4'-Dihydroxyisoflavone 7-glucoside"", 'CCG-208383', 'CS-4237', 'DB02115', 'DAIDZEIN 7-O-.BETA.-D-GLUCOSIDE', 'NCGC00163532-02', 'NCGC00163532-03', 'NCGC00179839-01', '1ST40178', 'AS-35078', 'SMR001833087', 'DAIDZIN (CONSTITUENT OF ASTRAGALUS)', 'NS00007687', 'DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES)', ""4',7-Dihydroxyisoflavone 7-O-b-D-glucopyranoside"", 'A830561', 'DAIDZIN (CONSTITUENT OF ASTRAGALUS) [DSC]', 'Daidzin, primary pharmaceutical reference standard', 'Q-100628', 'Q3814656', 'DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]', ""4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE"", 'Daidzin, United States Pharmacopeia (USP) Reference Standard', '3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside', '3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'STL565871', 'Daidzoside; NPI-031D; Daidzein 7-O-glucoside', 'Daidzin', 'Daidzin', '552-66-9']"	416.110732	-0.4890699999999999	negative	mcebio	pluskal_mce_1D3_E10_id
LIXKIXWSKOENAB-UHFFFAOYSA-N	LIXKIXWSKOENAB	Cc1ccc(S(=O)(=O)NO)o1	Cc1ccc(S(=O)(=O)NO)o1	Cimlanod	['Cimlanod', '1620330-72-4', 'N-Hydroxy-5-methylfuran-2-sulfonamide', 'BMS-986231', '2-Furansulfonamide, N-hydroxy-5-methyl-', 'CXL-1427', 'Cimlanod [USAN]', '2US4FK1EPV', 'Cimlanod (USAN)', 'CIMLANOD [INN]', 'UNII-2US4FK1EPV', 'CHEMBL4297915', 'SCHEMBL15878610', 'CXL1427', 'LIXKIXWSKOENAB-UHFFFAOYSA-N', 'DTXSID801288087', 'BMS986231', 'AKOS040741553', 'DB14983', 'MS-22948', 'HY-118643', 'CS-0067668', 'D11407', 'Q28457133', 'BMS-986231; CXL-1427', 'Cimlanod', 'Cimlanod', '1620330-72-4']	177.009579	0.0928000000000001	negative	mcebio	pluskal_mce_1D3_E10_id
IUBSYMUCCVWXPE-UHFFFAOYSA-N	IUBSYMUCCVWXPE	COCCc1ccc(OCC(O)CNC(C)C)cc1	COCCc1ccc(OCC(O)CNC(C)C)cc1	metoprolol	['metoprolol', '51384-51-1', '(RS)-Metoprolol', 'Beatrolol', 'dl-Metoprolol', '37350-58-6', 'Seroken', 'Spesicor', 'Metohexal', 'Preblok', 'Toprol', 'Meijoprolol', 'Metoprololum', 'Selo-Zok', 'Presolol', 'Loresor', 'Neobloc', 'Metrol', 'rac Metoprolol-d7', 'TOPROL-XL', '1-(Isopropylamino)-3-(4-(2-methoxyethyl)phenoxy)propan-2-ol', 'CGP 2175', 'Metoprololum [INN-Latin]', '1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol', 'CGP-2175', '(+/-)-Metoprolol', 'Metoprolol slow release', 'CCRIS 4198', 'HSDB 6531', 'UNII-GEB06NHM23', 'GEB06NHM23', 'CHEBI:6904', '1-[4-(2-methoxyethyl)phenoxy]-3-propan-2-ylamino-propan-2-ol', 'DTXSID2023309', 'CHEMBL13', 'EINECS 257-166-4', '1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol', '2-Propanol, 1-(4-(2-methoxyethyl)phenoxy)-3-((1-methylethyl)amino)-', 'DTXCID503309', 'Betalok', 'Spesikor', 'METOPROLOL, (+/-)-', '51384-51-1 (free base)', 'GP-2175E', 'H-93/26', 'Lopresoretic', '2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-', 'Metoprololum (INN-Latin)', 'METOPROLOL (MART.)', 'METOPROLOL [MART.]', 'Metoprolol [USAN:INN:BAN]', '1-(4-(2-methoxyethyl)phenoxy)-3-(propan-2-ylamino)propan-2-ol', '{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine', '1-(4-(2-Methoxyethyl)-phenoxy)-3-((1-methylethyl)amino)-2-propanol', '1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol', '(+/-)-1-(Isopropylamino)-3-(p-(beta-methoxyethyl)phenoxy)-2-propanol', '1-(4-(2-METHOXYETHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-2-PROPANOL', '1-[(1-methylethyl)amino]-3-({4-[2-(methyloxy)ethyl]phenyl}oxy)propan-2-ol', '2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-, (.+/-.)-', 'LOPRESSIDONE', 'CGP2175', 'Metoprolol (USAN/INN)', 'metoprololo', 'rac Metoprolol', 'Lopresol (Salt/Mix)', 'METOPROLOL [MI]', 'Lopresoretic (Salt/Mix)', 'METOPROLOL [INN]', '(.+/-.)-Metoprolol', 'METOPROLOL [HSDB]', 'METOPROLOL [USAN]', 'METOPROLOL [VANDF]', '2-Propanol, 1-(4-(2-methoxyethyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-', 'SCHEMBL4093', 'METOPROLOL [WHO-DD]', 'GTPL553', '1-(Isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]-2-propanol', 'H 93/26 (Salt/Mix)', 'BDBM25756', 'C07AB02', 'HMS2090B15', 'HMS3886O04', 'BCA38451', 'BCP09038', 'Tox21_303972', 'MFCD00599534', 's5430', 'AKOS005927923', 'BG-0006', 'CCG-204813', 'CS-3159', 'DB00264', 'SDCCGSBI-0050706.P005', 'NCGC00021148-03', 'NCGC00021148-04', 'NCGC00021148-05', 'NCGC00021148-21', 'NCGC00356981-01', '54163-88-1', 'AC-19022', 'HY-17503', 'SBI-0050706.P004', '3-BROMO-4,5-DIHYDROXYBENZYLALCOHOL', 'CAS-51384-51-1', 'A2878', 'AB00053499', 'NS00000197', 'C07202', 'D02358', 'EN300-317058', 'AB00053499-21', 'AB00053499_22', 'AB00053499_23', 'A823609', 'A871296', 'L000669', 'Q409468', 'Q-201400', 'SR-01000003148-2', 'BRD-A03623303-045-02-0', 'BRD-A03623303-045-05-3', 'Z398538014', '1-(Isopropylamino)-3-[p-(2-methoxyethyl)phenoxy]-2-propanol', '1-Isopropylamino-3-[4-(2-methoxy-ethyl)-phenoxy]-propan-2-ol', '(2R,3R)-2,3-dihydroxysuccinic acid;1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol', 'metoprolol tartarate', 'STL301858', 'DB-049097', 'FT-0602794', 'FT-0672382', 'FT-0672383', 'FT-0672385', '1-Isopropylamino-3-[p-(2-methoxyethyl)phenoxy]-2-propanol', '98418-47-4', 'Metoprolol (Succinate)', 'Metoprolol succinate', 'Metroprolol succinate', 'Selozok', 'Toprol XL', 'Seloken-ZOK', 'H 93/26 succinate', 'Metoprolol hemisuccinate', 'butanedioic acid;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol', 'TH25PD4CCB', 'DTXSID9048726', 'Spesicor Dos', 'Seloken ZOC', 'Beloc- Zok', '2-Propanol, 1-(4-(2-methoxyethyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-, butanedioate (2:1) (salt)', 'Metoprolol succinate [USAN]', 'UNII-TH25PD4CCB', 'metoprololsuccinate', 'Metoprolol succinate [USAN:USP]', 'Toprol XL (TN)', 'Metoprolol succinate extended-release tablets', 'Metoprolol succinate (USP)', '(+-)-1-(Isopropylamino)-3-(p-(2-methoxyethyl)phenoxy)-2-propanol succinate (2:1) (salt)', 'SCHEMBL40916', 'CHEBI:6905', 'CHEMBL2356097', 'DTXCID6028652', 'METOPROLOL SUCCINATE [MI]', 'HMS3886G21', 'BCP02473', 'METOPROLOL SUCCINATE [VANDF]', 'Tox21_113155', 'HY-17503A', 'METOPROLOL SUCCINATE [MART.]', 'MFCD23115896', 's5341', 'METOPROLOL SUCCINATE [USP-RS]', 'METOPROLOL SUCCINATE [WHO-DD]', '1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol; succinic acid', 'AKOS015856332', 'BCP9000922', 'CCG-270331', 'CS-3158', 'KS-1241', 'AC-26570', 'METOPROLOL SUCCINATE [EP IMPURITY]', 'METOPROLOL SUCCINATE [ORANGE BOOK]', 'METOPROLOL SUCCINATE [EP MONOGRAPH]', 'CAS-98418-47-4', 'METOPROLOL SUCCINATE [USP MONOGRAPH]', 'FT-0628933', 'DUTOPROL COMPONENT METOPROLOL SUCCINATE', 'D00635', 'METOPROLOL SUCCINATE COMPONENT OF DUTOPROL', 'A845856', 'Q-201401', 'Q27289962', 'Metoprolol succinate, United States Pharmacopeia (USP) Reference Standard', 'bis(1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol); butanedioic acid', 'butanedioic acid,1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol', '(+/-)-1-(ISOPROPYLAMINO)-3-(P-(2-METHOXYETHYL)PHENOXY)-2-PROPANOL SUCCINATE (2:1) (SALT)', '123245-49-8', '2-PROPANOL, 1-(4-(2-METHOXYETHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-, (+/-)-, BUTANEDIOATE (2:1) (SALT)', 'metoprolol', 'Metoprolol (Succinate)', '98418-47-4']	267.183444	1.0960799999999995	positive	mcebio	pluskal_mce_1D3_E10_id
CJEJFFCPVBZSIE-OAHLLOKOSA-N	CJEJFFCPVBZSIE	Cc1c(Cl)c(Cl)c2cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1	Cc1c(Cl)c(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1	BI-4924	['BI-4924', '2244452-09-1', 'CHEMBL4520837', '2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid', 'SCHEMBL23035753', 'BDBM50519130', 'AKOS040741331', 'MS-29272', 'HY-126254', 'CS-0101055', 'G16903', '2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid', 'K5K', 'BI-4924', 'BI-4924', '2244452-09-1']	498.041913	2.4146600000000014	positive	mcebio	pluskal_mce_1D3_E10_id
RZTAMFZIAATZDJ-UHFFFAOYSA-N	RZTAMFZIAATZDJ	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1	felodipine	['felodipine', '72509-76-3', 'Plendil', 'Flodil', 'Splendil', 'Feloday', 'Munobal', 'Renedil', 'dl-Felodipine', 'Hydac', 'Modip', 'Perfudal', 'Prevex', 'Agon', 'Plendil ER', 'Felodipina', 'Felogard', 'Penedil', 'Preslow', 'Munobal Retard', 'Plendil Retard', 'Plendil Depottab', 'Felodipinum', 'Felodur ER', 'AGON SR', '3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Plandil', 'Felodipinum [INN-Latin]', 'Felodipina [INN-Spanish]', 'H 154/82', 'UNII-OL961R6O2C', 'NSC-760343', 'BRN 4331472', 'OL961R6O2C', '4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid ethyl methyl ester', 'Felodipine (Plendil)', 'DTXSID4023042', 'C08CA02', 'CHEBI:585948', '(+-)-Ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'MFCD00868316', 'H-154/82', '(R)-(+)-Felodipine', '(S)-(-)-Felodipine', '3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate', '5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'MLS000069629', 'DTXCID303042', '3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, ethyl methyl ester', 'LEXXEL COMPONENT FELODIPINE', 'Felodipine [USAN:USP:INN:BAN]', 'FELODIPINE COMPONENT OF LEXXEL', 'ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'NSC 760343', 'NCGC00015455-03', 'SMR000058204', 'Felodipinum (INN-Latin)', 'C18H19Cl2NO4', 'Felodipina (INN-Spanish)', 'FELODIPINE (MART.)', 'FELODIPINE [MART.]', '(+/-)-ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', '(R)-(+)-Felodipine-d5', '(S)-(-)-Felodipine-d5', '4-(2,3-Dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinecarboxylic acid ethyl methyl ester', 'FELODIPINE (USP-RS)', 'FELODIPINE [USP-RS]', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2,3-dichlorophenyl)-2,6-dimethyl-, ethyl methyl ester', '3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, ethyl methyl ester, (+-)-', 'FELODIPINE (EP MONOGRAPH)', 'FELODIPINE (USP IMPURITY)', 'FELODIPINE [EP MONOGRAPH]', 'Felodipine [USAN:BAN:INN]', 'FELODIPINE [USP IMPURITY]', 'FELODIPINE (USP MONOGRAPH)', 'FELODIPINE [USP MONOGRAPH]', 'Logimax', 'Felodipine (USAN:USP:INN:BAN)', '1217716-73-8', 'Ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', '(RS)-3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID 4-(2,3-DICHLOROPHENYL)-1,4-DIHYDRO-2,6-DIMETHYL-, ETHYL METHYL ESTER, (+/-)-', 'Ethyl methyl (4RS)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Plendil (TN)', 'SR-01000075890', 'Felodipino', 'Felopdipine', 'Perfuda', 'Plendil;Renedil', 'Felodipine, solid', 'CGH-869', 'Felodipine,(S)', '1217744-87-0', '3,5-dicarboxylate', 'Felodipine- Bio-X', 'Prestwick_797', 'CAS-72509-76-3', 'Felodipine (dl form)', 'FELODIPINE [MI]', 'FELODIPINE [INN]', 'FELODIPINE [JAN]', 'Opera_ID_1873', 'Prestwick0_000478', 'Prestwick1_000478', 'Prestwick2_000478', 'Prestwick3_000478', '(.+/-.)-Felodipine', 'FELODIPINE [USAN]', 'FELODIPINE [VANDF]', 'F 9677', 'CHEMBL1480', 'FELODIPINE [WHO-DD]', 'Lopac0_000508', 'SCHEMBL26398', 'BSPBio_000616', 'AE-641/11429675', 'MLS001077361', 'MLS001333735', 'MLS002153409', 'MLS002153832', 'MLS003876820', 'BIDD:GT0733', 'SPBio_002555', 'BPBio1_000678', 'Felodipine (JP17/USP/INN)', 'GTPL4190', 'CHEMBL3196476', 'FELODIPINE [ORANGE BOOK]', 'SCHEMBL13460298', 'Felodipineextended-release Tablets', 'BDBM189379', 'HMS1569O18', 'HMS2089J05', 'HMS2096O18', 'HMS2232D24', 'HMS3259F12', 'HMS3261F17', 'HMS3651O21', 'HMS3713O18', 'HMS3884I14', 'Pharmakon1600-01505887', 'Felodipine Extended-release Tablets', 'BCP02192', 'BCP22685', 'HY-B0309', '2,6-dimethyl-1,4-dihydropyridine-', 'Tox21_110155', 'Tox21_500508', 'CA-236', 'HB1222', 'NSC760343', 's1885', 'AKOS015891545', 'Tox21_110155_1', 'AC-2124', 'BCP9000680', 'CCG-204599', 'DB01023', 'KS-1264', 'LP00508', 'NC00721', 'SDCCGSBI-0050492.P002', 'O5-ethyl O3-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'NCGC00015455-04', 'NCGC00015455-05', 'NCGC00015455-06', 'NCGC00015455-07', 'NCGC00015455-08', 'NCGC00015455-10', 'NCGC00015455-24', 'NCGC00024087-02', 'NCGC00093906-01', 'NCGC00093906-02', 'NCGC00261193-01', '4-(2,3-dichloro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-ethyl ester 5-methyl ester', 'AC-24403', 'BF164445', 'Felodipine 100 microg/mL in Acetonitrile', 'PD002997', 'PD033051', 'SMR002529504', 'SY053174', 'DB-265041', '3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-', 'EU-0100508', 'F0814', 'NS00002625', 'SW219299-1', 'EN300-70726', 'D00319', 'Q420644', 'SR-01000075890-1', 'SR-01000075890-4', 'BRD-A30815329-001-03-0', 'Z239864852', 'Felodipine, European Pharmacopoeia (EP) Reference Standard', 'Felodipine, United States Pharmacopeia (USP) Reference Standard', '3-ethyl5-methyl4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate', '(.+/-.) Ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', '3,5-pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-ethyl-5-methylester', '3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate #', '3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;Plendil', '(R)-(+)-Felodipine-[d5]', 'FT-0626393', 'FT-0660933', 'FT-0668475', 'felodipine', 'Felodipine', '72509-76-3']	383.069113	3.9095900000000015	both	mcebio	pluskal_mce_1D3_E10_id
KYLIZBIRMBGUOP-UHFFFAOYSA-N	KYLIZBIRMBGUOP	COc1ccc(-c2cc(=S)ss2)cc1	COc1ccc(-c2cc(=S)ss2)cc1	Anethole trithione	['Anethole trithione', '532-11-6', 'anetholtrithion', '5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione', 'Sulfarlem', 'Tiopropen', 'Trithioanethole', 'Felviten', 'Heporal', 'Mucinol', 'Sulfogal', 'Tiotrifar', '3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)-', '5-(4-methoxyphenyl)dithiole-3-thione', 'Anetholtrithion [JAN]', 'SKF 1717', '3-(p-Methoxyphenyl)trithione', 'Trithio-(p-methoxyphenyl)propene', '3H-1,2-DITHIOLE-3-THIONE, 5-(p-METHOXYPHENYL)-', '5-(p-Methoxyphenyl)-3H-1,2-dithiole-3-thione', 'MFCD00129751', 'OP2113', 'Halpen', 'OP-2113', '5-(p-Methoxyphenyl)-1,2-dithiocyclopenten-3-thione', 'QUY32964DJ', '5-(4-methoxyphenyl)-1,2-dithiole-3-thione', 'DTXSID9046651', 'Anetholtrithion (JAN)', 'NCGC00167471-01', 'Bilitherap', 'Sulfralem', 'DTXCID7026651', 'C10H8OS3', 'Trithio', 'Anetholetrithione', 'CAS-532-11-6', 'CCRIS 6289', '3-(p-anisyl)trithione', 'SR-05000001483', 'EINECS 208-528-5', 'BRN 0158393', 'UNII-QUY32964DJ', 'Sufralem', 'Athenentol (TN)', 'Anetholdithiolthione', 'Anethole (trithione)', 'Anethol Trithione,(S)', '5-19-05-00546 (Beilstein Handbook Reference)', 'MLS004774038', 'SCHEMBL225654', 'CHEMBL178862', 'ANETHOLE TRITHIONE [MI]', 'CHEBI:31221', 'KYLIZBIRMBGUOP-UHFFFAOYSA-N', 'HMS2089N08', 'HMS3715D09', 'ANETHOLE TRITHIONE [MART.]', 'ANETHOLE TRITHIONE [WHO-DD]', 'BCP13800', 'HY-B1223', 'Tox21_112475', 'BDBM50597993', 's4744', 'AKOS015920023', 'Tox21_112475_1', 'CCG-207967', 'CS-4781', 'DB13853', 'GS-3613', 'NCGC00167471-02', 'SMR001550561', 'SY046610', 'CIS-9,10-METHYLENEHEXADECANOICACID', '5-(p-methoxyphenyl)-1,2-dithiole-3-thione', 'FT-0602845', 'NS00002237', 'D01584', '5-(p-methoxyphenyl)-1,2-dithiol-3(3h)-thione', 'AB01275477-01', 'EN300-8663238', 'A829446', 'Q4761739', 'SR-05000001483-1', 'SR-05000001483-2', 'W-105762', 'ANETHOLTRITHION, Anethole-trithione (Anetholtrithion)', 'Anethol trithion', 'Anethole trithione', 'Anethole trithione', '532-11-6']	239.973728	3.3722600000000016	missing	mcebio	pluskal_mce_1D3_E10_id
HZDKYXAZAPXCKQ-CQSZACIVSA-N	HZDKYXAZAPXCKQ	N#Cc1cc(Oc2c(C(F)F)c3c(cc2)S(=O)(=O)C(F)(F)C3O)cc(F)c1	N#Cc1cc(Oc2c(C(F)F)c3c(cc2)S(=O)(=O)C(F)(F)[C@@H]3O)cc(F)c1	HIF-2alpha-IN-1	"['HIF-2alpha-IN-1', '1799948-06-3', 'HIF-2|A-IN-1', 'HIF2alpha-IN-1', '(R)-3-((4-(Difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxido-2,3-dihydrobenzo[b]thiophen-5-yl)oxy)-5-fluorobenzonitrile', '3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile', '3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile', 'HZDKYXAZAPXCKQ-CQSZACIVSA-N', '3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1??-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile', 'HIF-2-alpha-IN-1', 'CHEMBL4175320', 'SCHEMBL16846977', 'US9884843, Compound 3', 'HIF-2??-IN-1', 'US9884843, Compound 43', 'BDBM282572', 'MFCD29924741', 'AKOS030526669', 'CS-5544', 'HY-19949', 'MS-26928', 'D96890', ""HIF-2AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark?-IN-1"", '(R)-3-((4-(difluoromethyl)-2,2-difluoro-3-hydroxy- 1,1-dioxido-2,3-dihydrobenzo[b]thiophen-5-yl)oxy)- 5-fluorobenzonitrile', 'FOJ', 'HIF-2a-IN-1', 'HIF-2α-IN-1', 'HIF-2alpha-IN-1', 'HIF-2α-IN-1', '1799948-06-3']"	405.00942	2.6438200000000016	negative	mcebio	pluskal_mce_1D3_E11_id
NVPXUFQLKWKBHK-UHFFFAOYSA-N	NVPXUFQLKWKBHK	CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1	CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1	TAPRENEPAG ISOPROPYL	['TAPRENEPAG ISOPROPYL', '1005549-94-9', 'PF-04217329', 'Taprenepag isopropyl [USAN]', 'UNII-81LDP7XIYG', '81LDP7XIYG', 'isopropyl 2-(3-((N-(4-(1H-pyrazol-1-yl)benzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetate', 'Taprenepag isopropyl (USAN)', '1-Methylethyl 2-(3-((((4-(1H-pyrazol-1-yl)phenyl)methyl)(pyridin-3- ylsulfonyl)amino)methyl)phenoxy)acetate', '2-[3-[[[[4-(1H-Pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]phenoxy]-acetic acid 1-methylethyl ester', 'Acetic acid, 2-(3-((((4-(1H-pyrazol-1-yl)phenyl)methyl)(3- pyridinylsulfonyl)amino)methyl)phenoxy)-, 1-methylethyl ester', 'propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate', 'PF-4217329', 'CHEMBL2105692', 'SCHEMBL13399045', 'C27H28N4O5S', 'DTXSID40143384', 'NVPXUFQLKWKBHK-UHFFFAOYSA-N', 'BDBM204992', 'TAPRENEPAG ISOPROPYL [WHO-DD]', 'AKOS032960400', 'HY-19998', 'MS-29655', 'PF-4217329, PF 4217329, PF4217329, PF-04217329, PF04217329, PF 04217329, Taprenepag isopropyl', 'CS-0017908', 'D09969', 'G15938', 'A936764', 'US9249085, CP-544326', 'PF-04217329, >=98% (HPLC)', 'Q27269252', '1-Methylethyl 2-(3-{[{[4-(1H-pyrazol-1-yl)phenyl]methyl}(pyridin-3-ylsulfonyl)amino]methyl}phenoxy)acetate', 'ACETIC ACID, 2-(3-((((4-(1H-PYRAZOL-1-YL)PHENYL)METHYL)(3-PYRIDINYLSULFONYL)AMINO)METHYL)PHENOXY)-,1-METHYLETHYL ESTER', 'isopropyl [3-({[4-(1H-pyrazol-1-yl)benzyl](pyridin-3-yl-sulfonyl)amino}methyl)phenoxy]acetate', 'isopropyl [3-({[4-(1H-pyrazol-1-yl)benzyl](pyridin-3-ylsulfonyl)-amino}methyl)phenoxy]acetate', 'TAPRENEPAG ISOPROPYL', 'Taprenepag isopropyl', '1005549-94-9']	520.178041	3.1189500000000017	positive	mcebio	pluskal_mce_1D3_E11_id
PJSFRIWCGOHTNF-UHFFFAOYSA-N	PJSFRIWCGOHTNF	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	SULFADOXINE	"['SULFADOXINE', '2447-57-6', 'Sulphadoxine', 'Sulforthomidine', '4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfadoxin', 'Fanasil', 'Sulphormethoxine', 'Sulfadoxinum', 'Sulfadoxina', 'Fanzil', 'Ro 4-4393', 'Benzenesulfonamide, 4-amino-N-(5,6-dimethoxy-4-pyrimidinyl)-', '4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide', '4-Sulfanilamido-5,6-dimethoxypyrimidine', 'Sulfadoxine-d3', 'Fanasulf', 'Sulfadoxine (Sulphadoxine)', ""N'-(5,6-Dimethoxy-4-pyrimidyl)sulfanilamide"", '6-(4-Aminobenzenesulfonamido)-4,5-dimethoxypyrimidine', '4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide', 'MFCD00792890', 'NSC-759319', 'Ro-4-4393', 'CHEBI:9329', 'Solfadossina', 'DTXSID6023608', 'Ro-44393', '88463U4SM5', 'WR-4073', 'NCGC00016612-01', 'Orthosulfin', 'J21.373J', 'CAS-2447-57-6', 'Solfadossina [DCIT]', 'Sulfadoxinum [INN-Latin]', 'Sulfadoxina [INN-Spanish]', 'DTXCID703608', '4-amino-N-[5,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide', 'WR 4873', 'SR-05000001523', 'EINECS 219-504-9', 'N1-(5,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'BRN 0625453', 'Sulfadoxine (JAN/USP/INN)', 'UNII-88463U4SM5', 'Sanasil: Sulfadoxine: Sulformetoxin', 'N(sup 1)-(5,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', '1173021-35-6', 'WR 4073', 'Sulfadoxine [USAN:USP:INN:BAN:JAN]', 'SULFADOXINE [MI]', 'Prestwick0_001094', 'Prestwick1_001094', 'Prestwick2_001094', 'Prestwick3_001094', 'SULFADOXINE [INN]', 'SULFADOXINE [JAN]', 'SULFADOXINE [USAN]', 'SULFADOXINE [VANDF]', 'CHEMBL1539', 'SULFADOXINE [MART.]', 'SCHEMBL41069', 'BSPBio_001168', 'SULFADOXINE [USP-RS]', 'SULFADOXINE [WHO-DD]', 'SULFADOXINE [WHO-IP]', '5-25-13-00306 (Beilstein Handbook Reference)', 'MLS002154150', 'SPBio_003054', 'BPBio1_001286', 'Sulfadoxin, >=95% (TLC)', 'GTPL10173', 'SULFADOXINE [ORANGE BOOK]', 'HMS1571K10', 'HMS2090P07', 'HMS2094C19', 'HMS2098K10', 'HMS2230E05', 'HMS3371I15', 'HMS3715K10', 'Pharmakon1600-01506086', 'SULFADOXINE [EP MONOGRAPH]', 'SULFADOXINE [USP MONOGRAPH]', 'HY-B0439', 'SULFADOXINUM [WHO-IP LATIN]', 'Tox21_110523', 'BBL023187', 'FANSIDAR COMPONENT SULFADOXINE', 'NSC759319', 's2511', 'STL356042', 'AKOS015897281', 'Tox21_110523_1', 'AC-8428', 'CCG-213610', 'DB01299', 'KS-5334', 'NSC 759319', 'SULFADOXINE COMPONENT OF FANSIDAR', 'NCGC00016612-02', 'NCGC00016612-04', 'NCGC00016612-05', 'SMR000857259', 'SY045794', 'SBI-0206941.P001', 'DB-046463', 'Sulfadoxin 1000 microg/mL in Acetonitrile', 'AB00514044', 'N1-5,6-Dimethoxy-4-pyrimidinylsulfanilamide', 'NS00008538', 'C07630', 'D00580', 'EN300-118712', 'H10765', 'Sulfadoxin, VETRANAL(TM), analytical standard', 'AB00514044-06', 'AB00514044_07', 'AB00514044_08', 'A817328', 'Q411557', 'SR-05000001523-1', 'SR-05000001523-3', 'W-107313', 'BRD-K55250441-001-03-1', 'BRD-K55250441-001-06-4', 'Sulfadoxin, certified reference material, TraceCERT(R)', 'Z1515385080', '4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide;', '4-azanyl-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfadoxine, European Pharmacopoeia (EP) Reference Standard', 'Sulfadoxine, United States Pharmacopeia (USP) Reference Standard', 'FT-0603610', 'SULFADOXINE', 'Sulfadoxine', '2447-57-6']"	310.073576	-0.9172499999999988	positive	mcebio	pluskal_mce_1D3_E11_id
DRDRYGIIYOPBBZ-XBXARRHUSA-N	DRDRYGIIYOPBBZ	COc1c(C=CC(=O)c2ccc(O)cc2)ccc(O)c1O	COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O	Licochalcone B	"['Licochalcone B', '58749-23-8', 'LicochalconeB', '(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one', 'UNII-G7383L14F6', 'G7383L14F6', ""3,4,4'-trihydroxy-2-methoxychalcone"", '(E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone', '(E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)propenone', '(2E)-3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE', '2-PROPEN-1-ONE, 3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-, (2E)-', '2-PROPEN-1-ONE, 3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-, (E)-', '1005324-90-2', 'Licochalcone-B', 'LICOCHALCONE B [MI]', 'SCHEMBL633001', 'CHEMBL2437372', 'CHEBI:174733', 'DTXSID601317442', 'HY-N0373', 'LMPK12120434', 'AKOS030573586', 'AC-34242', 'MS-24085', 'CS-0008918', 'Q27278876', '3-(3,4-Dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one', '(2E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one', '(E)-3-(3,4-dihydroxy-2-methoxy-phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one', 'A14850', 'Licochalcone B', 'Licochalcone B', '58749-23-8']"	286.084124	0.7490399999999997	both	mcebio	pluskal_mce_1D3_E11_id
RNXZPKOEJUFJON-UHFFFAOYSA-N	RNXZPKOEJUFJON	COc1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(OC)c(O)c(C)c3	COc1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(OC)c(O)c(C)c3	Aurantio-obtusin	['Aurantio-obtusin', '67979-25-3', 'AURANTIOOBTUSIN', '1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione', 'CHEBI:37386', '1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione', '9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-', 'CHEMBL461288', 'SCHEMBL3189231', 'DTXSID90218172', 'HY-N0261', 'MFCD13194886', 's9155', 'AKOS037514557', 'CCG-267807', '1ST40156', 'AC-34058', 'AS-56820', 'CS-0008284', 'C17670', 'Q-100765', '1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthraquinone', 'Q27117130', '1,3,7-TRIHYDROXY-2,8-DIMETHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE', 'FT-0662337', 'A14740', 'Aurantio-obtusin', 'Aurantio-obtusin', '67979-25-3']	330.073953	-0.6811800000000003	negative	mcebio	pluskal_mce_1D3_E11_id
ODYAQBDIXCVKAE-UHFFFAOYSA-N	ODYAQBDIXCVKAE	O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1	O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1	CMPD1	"['CMPD1', '41179-33-3', 'MK2a Inhibitor', 'CMPD-1', ""4-(2'-Fluoro-[1,1'-biphenyl]-4-yl)-N-(4-hydroxyphenyl)butanamide"", '4-[4-(2-fluorophenyl)phenyl]-N-(4-hydroxyphenyl)butanamide', ""2'-FLUORO-N-(4-HYDROXYPHENYL)-[1,1'-BIPHENYL]-4-BUTANAMIDE"", 'CHEMBL235658', 'MAPKAPK2a Inhibitor', 'SCHEMBL169905', 'GTPL6009', 'CHEBI:92949', 'DTXSID60464220', 'HMS3229K04', 'HMS3268P13', 'HMS3413K11', 'HMS3677K11', 'EX-A7609', 'BDBM50411445', 'AKOS024456977', 'CCG-206869', 'NCGC00092325-01', 'MS-25394', 'MK2a Inhibitor - CAS 41179-33-3', 'HY-108643', 'CS-0029377', 'F77818', 'BRD-K54095730-001-01-5', 'Q27086816', '4179-33-3', 'CMPD1', 'CMPD1', '41179-33-3']"	349.147807	3.8819500000000025	both	mcebio	pluskal_mce_1D3_E11_id
ZPTBLXKRQACLCR-XVFCMESISA-N	ZPTBLXKRQACLCR	O=C1CCN(C2OC(CO)C(O)C2O)C(=O)N1	O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	5,6-Dihydrouridine	['5,6-Dihydrouridine', 'Dihydrouridine', '5627-05-4', '3,4-Dihydrouridine', 'Uridine-t', 'Uridine, 5,6-dihydro-', 'CHEBI:23774', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one', '0D5FR359JO', 'CHEMBL3237555', 'Hydrouracil, 1-.beta.-D-ribofuranosyl-', '2,4(1H,3H)-Pyrimidinedione, dihydro-1-.beta.-D-ribofuranosyl-', '1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)dihydropyrimidine-2,4(1H,3H)-dione', 'UNII-0D5FR359JO', 'SCHEMBL40762', 'DTXSID6021329', '1-beta-D-ribofuranosylhydrouracil', 'BDBM50007037', 'MFCD00047490', 'AKOS027447507', 'PS-11123', 'HY-113047', 'CS-0059431', 'NS00127301', 'D86457', 'Q413063', 'dihydro-1-b-D-ribofuranosyl-2,4(1H,3H)-Pyrimidinedione', 'dihydro-1-beta-delta-ribofuranosyl-2,4(1H,3H)-Pyrimidinedione', '5,6-Dihydrouridine', '5,6-Dihydrouridine', '5627-05-4']	246.085186	-2.6327	negative	mcebio	pluskal_mce_1D3_E11_id
DYHOLQACRGJEHX-UHFFFAOYSA-N	DYHOLQACRGJEHX	Cc1c(O)c(C)c2OC(c3ccc(O)cc3)CC(=O)c2c1O	Cc1c(O)c(C)c2OC(c3ccc(O)cc3)CC(=O)c2c1O	Farrerol	"['Farrerol', '24211-30-1', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethylchroman-4-one', ""6,8-DIMETHYL-4',5,7-TRIHYDROXYFLAVANONE"", 'Farrerol,(S)', 'EINECS 246-080-2', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one', 'SCHEMBL928045', 'MEGxp0_000361', 'CHEMBL1224582', 'LMPK12140302', 'AKOS015902047', 'AS-64346', ""6,8-dimethyl-5,7,4'-trihydroxyflavanone"", 'DB-050209', 'NS00051046', 'FMOC-1-AMINO-1-CYCLODECANECARBOXYLICACID', 'A877993', 'Q-100309', '2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-4H-1-benzopyran-4-one', '5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one', '95403-16-0', ""6,8-Dimethyl-4'',5,7-Trihydroxyflavanone"", 'FT-0626382', 'Farrerol', 'Farrerol', '24211-30-1']"	300.099774	1.05826	negative	mcebio	pluskal_mce_1D3_E11_id
JARYYMUOCXVXNK-CSLFJTBJSA-N	JARYYMUOCXVXNK	OCC1=CC(NC2CC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Validamycin	['Validamycin', 'VALIDAMYCIN A', '37248-47-8', 'Validacin', 'Valimon', 'T-7545-A', 'CHEBI:29703', '313E9620QS', '(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '(1S-(1alpha,4alpha,5beta,6alpha))-1,5,6-trideoxy-4-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-((4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-D-chiro-inositol', '1L-(1,3,4/2,6)-2,3-Dihydroxy-6-hydroxymethyl-4-((1S,4R,5S,6S)-4,5,6-trihydroxy-3-hydroxymethylcyclohex-2-enylamino)cyclohexyl beta-D-glucopyranoside', 'D-1,5,6-Trideoxy-3-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-((4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-D-chiroinositol', 'Cepex 10SL; Validacin', 'jinganmycin A', 'UNII-313E9620QS', 'HSDB 6745', 'D-CHIRO-INOSITOL, 1,5,6-TRIDEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-5-(HYDROXYMETHYL)-1-(((1S,4R,5S,6S)-4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)-2-CYCLOHEXEN-1-YL)AMINO)-', 'D-chiro-Inositol, 1,5,6-trideoxy-4-O-.beta.-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-', '(+)-validamycin A', '(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside', 'VALIDAMYCIN A [HSDB]', 'SCHEMBL3121491', 'CHEMBL1923413', 'DTXSID4058073', 'JARYYMUOCXVXNK-CSLFJTBJSA-N', 'HY-B0856', 'MFCD09028089', 'AKOS016012982', 'AG-F-30599', 'VALIDAMYCINS VALIDAMYCIN A [MI]', '(1S-(1a,4a,5B,6a))-1,5,6-Trideoxy-3-O-B-D-glucopyranosyl-5-(hydroxymethyl)-1-((4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-d-chiro-inositol', '1L-(1,3,4/2,6)-2,3-Dihydroxy-6-hydromethyl-4-((1S,4R,5S,6S)-4,5,6-trihydroxy-3-hydroxymethylcyclohex-2-enylamino)cyclohexyl beta-D-glucopyranoside', 'AC-32607', 'AS-15281', 'Validamycin A (>70%) Hydrochloride Salt', 'CS-0012869', 'Validamycin A Sulfate salt (Technical grade)', 'Validamycin A, PESTANAL(R), analytical standard', 'Validamycin; CE30; JARYYMUOCXVXNK-CSLFJTBJSA-N', 'W-204201', 'D-Chiro-inositol,1,5,6-trideoxy-3-O-beta-D-glucopyranosyl-', '(1S-(1.ALPHA.,4.ALPHA.,5.BETA.,6.ALPHA.))-1,5,6-TRIDEOXY-4-O-.BETA.-D- GLUCOPYRANOSYL-5-(HYDROXYMETHYL)-1-((4,5,6-TRIHYDROXY-3- (HYDROXYMETHYL)-2-CYCLOHEXEN-1-YL)AMINO)-D-CHIRO-INOSITOL', '(1S-(1A,4A,5B,6A))-1,5,6-TRIDEOXY-3-O-B-D-GLUCOPYRANOSYL-5- (HYDROXYMETHYL)-1-((4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)-2- CYCLOHEXEN-1-YL)AMINO)-D-CHIRO-INOSITOL', '(2R,3R,4S,5S,6R)-2-(((1R,2R,3S,4S,6R)-2,3-Dihydroxy-6-(hydroxymethyl)-4-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)cyclohexyl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-((1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-enylamino)cyclohexyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', '1,5,6-trideoxy-4-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-D-chiro-inositol', '1L-(1,3,4/2,6)-2,3-DIHYDROXY-6-HYDROMETHYL-4-((1S,4R,5S,6S)- 4,5,6-TRIHYDROXY-3-HYDROXYMETHYLCYCLOHEX-2- ENYLAMINO)CYCLOHEXYL .BETA.-D-GLUCOPYRANOSIDE', '1L-(1,3,4/2,6)-2,3-DIHYDROXY-6-HYDROXYMETHYL-4- ((1S,4R,5S,6S)-4,5,6-TRIHYDROXY-3-HYDROXYMETHYLCYCLOHEX-2- ENYLAMINO)CYCLOHEXYL .BETA.-D-GLUCOPYRANOSIDE', '58194-43-7', 'D-1,5,6-TRIDEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL-5- (HYDROXYMETHYL)-1-((4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)-2- CYCLOHEXEN-1-YL)AMINO)-D-CHIROINOSITOL', 'D-CHIRO-INOSITOL, 1,5,6-TRIDEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL- 5-(HYDROXYMETHYL)-1-((4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)-2- CYCLOHEXEN-1-YL)AMINO)-, (1S-(1-.ALPHA.,4-.ALPHA.,5-.BETA.,6- .ALPHA.))-', 'D-chiro-Inositol, 1,5,6-trideoxy-3-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-((4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-, (1S-(1-alpha,4-alpha,5-beta,6-alpha))-', 'D-CHIRO-INOSITOL, 1,5,6-TRIDEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-5-(HYDROXYMETHYL)-1-((4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)-2-CYCLOHEXEN-1-YL)AMINO)-, (1S-(1.ALPHA.,4.ALPHA.,5.BETA.,6.ALPHA.))-', 'Validamycin (technical)', 'D-chiro-Inositol, 1,5,6-trideoxy-3-O-|A-D-glucopyranosyl-', 'Validamycin', 'Validamycin A', '37248-47-8']	497.21084	-6.752699999999988	both	mcebio	pluskal_mce_1D3_E11_id
VCKUSRYTPJJLNI-CQSZACIVSA-N	VCKUSRYTPJJLNI	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1	(R)-Terazosin	['(R)-Terazosin', '109351-34-0', '[4-(4-Amino-6,7-Dimethoxyquinazolin-2-Yl)piperazin-1-Yl][(2r)-Tetrahydrofuran-2-Yl]methanone', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone', '(R)-(4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)PIPERAZIN-1-YL)(TETRAHYDROFURAN-2-YL)METHANONE', 'TZN', 'Tocris-1506', '4o3f', 'Lopac-T-4680', 'SCHEMBL41546', 'CHEMBL1481149', 'HY-B0371B', 'AKOS040736358', 'NCGC00016026-01', 'NCGC00016026-02', 'NCGC00016026-03', 'NCGC00016026-06', 'NCGC00016026-07', 'NCGC00025191-01', 'MS-26411', 'CS-0096551', 'Q27466797', '(R)-Terazosin', '(R)-Terazosin', '109351-34-0']	387.190654	-1.0576599999999967	positive	mcebio	pluskal_mce_1D3_E11_id
KYELXPJVGNZIGC-GKFGJCLESA-N	KYELXPJVGNZIGC	CC1=C2CC3C(CC(=O)C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C	CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C	Peimisine	"['Peimisine', '19773-24-1', 'Ebeiensine', '139893-27-9', ""Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-5(6H)-one, 1,2,3,3'a,4,4',4a,5',6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,11aS,11bR)-"", ""(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one"", 'Peimissine', 'Veratraman-6(5H)-one, 17,23-epoxy-3-hydroxy-, (3beta,5alpha,23beta)-', 'Pemissine', 'SCHEMBL20544867', 'DTXSID10930647', 'CHEBI:184086', 'KYELXPJVGNZIGC-GKFGJCLESA-N', 'HY-N0214', 'MFCD30207851', 'AKOS015888866', 'CS-3730', 'AC-34008', 'AS-75344', '1ST178246', 'NS00094278', 'Veratraman-6(5H)-one, 17,23-epoxy-3-hydroxy-, (3beta)-', ""(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',4a,5',6,6',6a,6b,7,7',7'a,8,11,11a-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-5-one"", ""(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',4a,5,5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-icosahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-5-one"", ""(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]luorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-uro[3,2-b]pyridine]-5-one"", '3-Hydroxy-5,6-dihydro-17,23-epoxyveratraman-6-one', 'Peimisine', 'Peimisine', '19773-24-1']"	427.308644	4.260800000000003	positive	mcebio	pluskal_mce_1D3_E12_id
OGQICQVSFDPSEI-UHFFFAOYSA-N	OGQICQVSFDPSEI	CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1	CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1	tazarotene	['tazarotene', '118292-40-3', 'Tazorac', 'Zorac', 'Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate', 'Avage', 'AGN-190168', 'Fabior', 'tazaroteno', 'tazarotenum', 'AGN 190168', 'Tazarotene (Avage)', 'UNII-81BDR9Y8PS', 'Idp-123', '81BDR9Y8PS', 'ARAZLO', 'DTXSID5046691', 'CHEBI:32184', '3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-, ethyl ester', 'CHEMBL1657', 'ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate', 'ethyl 6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate', 'DTXCID3026691', 'ethyl 6-(2-(4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate', 'DUOBRII COMPONENT TAZAROTENE', 'IDP-118 COMPONENT TAZAROTENE', 'MFCD00867628', 'TAZAROTENE COMPONENT OF DUOBRII', 'NCGC00167525-01', 'ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate', 'TAZAROTENE (MART.)', 'TAZAROTENE [MART.]', '1246815-76-8', 'ethyl 6-[(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinate', 'C21H21NO2S', 'Suretin', 'Tazoral', 'Zora', '6-(4,4-Dimethyl-thiochroman-6-ylethynyl)-nicotinic acid ethyl ester', 'Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate;6-(4,4-dimethyl-thiochroman-6-ylethynyl)-nicotinic acid ethyl ester', 'Tazorac (TN)', 'Avage (TN)', 'CAS-118292-40-3', 'Acnitaz', 'ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate', 'ethyl 6-(2-(4,4-dimethylthiochroman-6-yl)-ethynyl)nicotinate', 'Ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)-ethynyl]nicotinate', 'Ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinate', 'Tazarotene (JAN/USAN/INN)', 'Tazarotene [USAN:INN:BAN]', 'Tazarotene Cream', 'ethyl 6-((4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl)nicotinate', 'Tazarotene,(S)', 'Tazarotene- Bio-X', 'AGN190168', 'Fabior (TN)', 'TAZAROTENE [MI]', 'TAZAROTENE [INN]', 'TAZAROTENE [JAN]', 'TAZAROTENE [INCI]', 'TAZAROTENE [USAN]', 'TAZAROTENE [VANDF]', 'SCHEMBL3134', 'TAZAROTENE [WHO-DD]', 'MLS003915630', 'BIDD:GT0293', 'GTPL6952', 'TAZAROTENE [ORANGE BOOK]', 'D05AX05', 'HMS3655K05', 'HMS3747C19', 'HMS3747E19', 'AMY31169', 'BCP22966', 'ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl] nicotinate', 'Tox21 112522', 'Tox21_112522', 'AC-755', 'BDBM50265951', 's1569', 'AKOS015902872', 'Tox21_112522_1', 'BS-1012', 'CCG-268046', 'CS-1029', 'DB00799', 'NCGC00167525-02', 'NCGC00167525-03', '6-[(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester', '6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]- 3-pyridinecarboxylic Acid Ethyl Ester', 'BT164442', 'HY-15388', 'SMR002096194', 'SY053169', 'BCP0726000163', 'DB-014992', 'NS00006771', 'SW220026-1', 'T3108', 'AGN190168, AGN-190168', 'D01132', 'AB01274801-01', 'AB01274801_02', 'A846572', 'SR-01000931253', 'Q-102516', 'Q3981685', 'SR-01000931253-2', 'Z1424590960', 'Ethyl  6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate', '6-(4,4-dimethylthiochroman-6-ylethynyl) nicotinic acid ethyl ester', '(+/-)OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLICACIDHYDROCHLORIDE', '6-(2-(4,4-dimethyl-thiochroman-6yl)ethynyl)-nicotinic acid ethyl ester', 'Ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate', '6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-3-Pyridinecarboxylic Acid, Ethyl Ester', '6-[2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylicacidethylester', 'ACT06773', 'FT-0652578', '6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester', 'tazarotene', 'Tazarotene', '118292-40-3']	351.1293	4.104650000000003	positive	mcebio	pluskal_mce_1D3_E12_id
FIHJKUPKCHIPAT-AHIGJZGOSA-N	FIHJKUPKCHIPAT	CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4	C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	Artesunate	['Artesunate', 'Artesunic acid', 'Arsumax', 'Plasmotrin', 'Qinghaozhi', 'Saphnate', '88495-63-0', 'Artesunatum', 'Arinate', 'Dihydroqinghasu hemsuccinate', 'Zysunate', 'Arsuamoon', 'Artesunato', 'Asumax', 'Gsunate Forte', 'Artesunata', 'Cosinate', 'Armax 200', 'Plasmotrim', 'CHEBI:63918', 'Dihydroqinghaosu hemisuccinate', 'UNII-60W3249T9M', 'HSDB 7458', 'LJPC-0118', 'WR 256283', '.alpha.-artesunic acid', 'Quinghaosu reduced succinate ester', 'Succinyl dihydroartemisinin', 'Artesunatum [INN-Latin]', 'Dihydroartemisinine-12alpha-succinate', 'Artesunato [INN-Spanish]', '60W3249T9M', 'NSC-712571', 'DTXSID3042681', 'Butanedioic acid, 1-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester', 'WR-256283', 'Artesunatum (INN-Latin)', 'Artesunato (INN-Spanish)', 'ARTESUNATE (MART.)', 'ARTESUNATE [MART.]', 'ARTESUNATE (USP-RS)', 'ARTESUNATE [USP-RS]', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol, hydrogen succinate', 'cosunate', 'Artesunate [USAN]', '3R,5AS,6R,8AS,9R,10S,12R,12AR)-3,6,9-TRIMETHYLDECAHYDRO-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL HYDROGEN BUTANEDIOATE', '4-oxo-4-(((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)butanoic acid', '4-OXO-4-(3R,5AS,6R,8AS,9R,10S,12R,12AR)-3,6,9-TRIMETHYLDECAHYDRO-3,12-EPOXYPYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL HYDROGEN BUTANEDIOATE', '4-oxo-4-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]oxy}butanoic acid', 'Artesunate [INN]', 'Butanedioic acid, mono((3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-yl) ester', 'DTXCID20819893', 'Artsuna', 'Nuartez', 'Artesunate [USAN:INN:BAN]', 'D95', 'ARTESUNATE [MI]', 'ARTESUNATE [HSDB]', 'ARTESUNATE [VANDF]', 'ARTESUNATE [WHO-DD]', 'ARTESUNATE [WHO-IP]', 'MLS006011590', 'CHEMBL361497', 'GTPL9956', 'ARTESUNATE [ORANGE BOOK]', 'SCHEMBL14552891', 'P01BE03', 'FIHJKUPKCHIPAT-AHIGJZGOSA-N', 'ARTESUNATUM [WHO-IP LATIN]', '4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid', 'HY-N0193', 'STR09744', 'BDBM50248021', 'AKOS037515734', 'CS-8151', 'DB09274', 'NCGC00164600-10', 'NCGC00164600-15', 'Butanedioic acid, mono((5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-yl) ester', 'SMR002499399', 'NS00099352', 'DIHYDROARTEMISININE-12.ALPHA.-SUCCINATE', 'EN300-6482026', 'Q707939', 'BRD-K54634444-001-05-9', 'WR-256283;ART;Armax 200;SM-804;HSDB-7458', '4-Oxo-4-(((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano(4,3-j)-1,2-benzodioxepin-10-yl hydrogen butanedioate', '4-oxo-4-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0?,(1)(3).0?,(1)(3)]hexadecan-10-yl]oxy}butanoic acid', '4-oxo-4-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy}butanoic acid', 'BUTANEDIOIC ACID, MONO(DECAHYDRO-3,6,9-TRIMETHYL-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL) ESTER, (3R-(3.ALPHA.,5A.BETA.,6.BETA.,8A.BETA.,9.ALPHA.,10.BETA.,12.BETA.,12AR*))-', 'BUTANEDIOIC ACID, MONO(DECAHYDRO-3,6,9-TRIMETHYL-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL) ESTER, (3R-(3alpha,5Abeta,6beta,8Abeta,9alpha,10beta,12beta,12AR*))-', 'MFCD00866204', 'ACT02643', 'Artesunate', 'Artesunate', '88495-63-0']	384.178418	2.6024000000000003	missing	mcebio	pluskal_mce_1D3_E12_id
IPQVTOJGNYVQEO-KGFNBKMBSA-N	IPQVTOJGNYVQEO	O=C(O)c1cc2c(C(=O)c3c(cccc3OC3OC(CO)C(O)C(O)C3O)C2C2c3c(C(=O)c4c2cccc4OC2OC(CO)C(O)C(O)C2O)c(O)cc(C(=O)O)c3)c(O)c1	O=C(O)c1cc2c(C(=O)c3c(cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@H]2c3c(C(=O)c4c2cccc4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(C(=O)O)c3)c(O)c1	Sennoside A	"['Sennoside A', '81-27-6', '8013-11-4', 'Dosaflex', 'Gentlax', 'Sennalax', 'Senokot', 'Senolax', 'Black Draught', 'sennoside', '2F1O30GVXH', 'CCRIS 7489', 'CHEBI:9112', 'DTXSID1023576', 'SENNA', '(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid', 'Sennae folium', ""(9R,9'R)-4,4'-Dihydroxy-10,10'-dioxo-5,5'-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid"", 'EINECS 201-339-9', 'UNII-2F1O30GVXH', 'NSC 112929', 'Glaxenna', 'Amyran', 'Exprep', 'Moivat', 'Senan', 'NSC112929', 'Tisasen A', 'NSC-112929', 'Senna (powdered)', 'Sennoside A, G', 'NCGC00095095-01', '85085-71-8', 'Sennosides A + B 99%', 'SCHEMBL440792', 'SENNOSIDE A [USP-RS]', 'SENNOSIDE A [WHO-DD]', 'DTXCID803576', 'MEGxp0_001902', 'CHEMBL2368547', 'NIOSH/VT6020000', 'ACon0_001464', 'BDBM92481', 'IPQVTOJGNYVQEO-KGFNBKMBSA-N', 'HMS3885E20', ""[9,9'-Bianthracene]-2,2'-dicarboxylic acid,5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-"", 'SENNOSIDES SENNOSIDE A [MI]', 'Tox21_111420', 'LMPK13040016', 'MFCD00151527', 'AKOS015960468', 'AC-6075', 'CCG-270540', 'CAS-81-27-6', 'SMP1_000271', 'NCGC00385183-01', '1ST40350', 'AS-75207', 'AS-80195', 'NS00009828', 'S4033', 'VT60200000', 'Q-201704', 'Q27108275', 'SENNOSIDE A (CONSTITUENT OF SENNA LEAF AND PODS) [DSC]', ""(-)-(9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid"", ""(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-10,10'-DIOXO-, (9R,9'R)-"", '(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid', ""(9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid"", ""(9R,9'R)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid"", ""(9R,9'R)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid"", ""(9R,9'R)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid"", ""(9R,9'S)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid"", '(9R,9R)-5,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9,10,10-TETRAHYDRO-4,4-DIHYDROXY-10,10-DIOXO(9,9-BIANTHRACENE)-2,2-DICARBOXYLIC ACID', ""(R*,R*)-5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-10,10'-DIOXO(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID"", ""[9,9' -Bianthracene] -2,2' -dicarboxylic acid, 5,5' -bis(.beta. -D-glucopyranosyloxy) -9,9' ,10,10' -tetrahydro-4,4' - dihydroxy-10,10' -dioxo-, (R*,R*) - (9CI)"", ""(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-"", 'Sennoside A', 'Sennoside A', '81-27-6']"	862.195644	-3.492339999999995	negative	mcebio	pluskal_mce_1D3_E12_id
XZWYZXLIPXDOLR-UHFFFAOYSA-N	XZWYZXLIPXDOLR	CN(C)C(=N)N=C(N)N	CN(C)C(=N)N=C(N)N	metformin	"['metformin', '657-24-9', '1,1-Dimethylbiguanide', 'N,N-dimethylimidodicarbonimidic diamide', 'Fluamine', 'Metiguanide', 'Dimethylbiguanide', 'Flumamine', 'Gliguanid', 'Haurymelin', 'Metformine', 'Melbin', 'Imidodicarbonimidic diamide, N,N-dimethyl-', 'N,N-Dimethylbiguanide', 'Islotin', 'Dimethyldiguanide', 'N1,N1-Dimethylbiguanide', 'DMGG', 'NNDG', 'N,N-Dimethyldiguanide', 'Diabetosan', 'Metformina', 'Metforminum', 'Glifage', 'Siofor', 'Metformine [INN-French]', 'Metforminum [INN-Latin]', 'LA-6023', 'BIGUANIDE, 1,1-DIMETHYL-', '3-(diaminomethylidene)-1,1-dimethylguanidine', 'Dimethylbiguanid', '1,1-Dimethyl biguanide', 'Metformin extended release', 'EINECS 211-517-8', 'CCRIS 9321', 'CHEBI:6801', 'DTXSID2023270', 'UNII-9100L32L2N', '9100L32L2N', 'CHEMBL1431', 'DTXCID803270', 'Imidodicarbonimidic diamide-, N,N-dimethyl-', 'Metformina [DCIT]', 'Metformina [Spanish]', 'Metformine (INN-French)', 'Metforminum (INN-Latin)', 'Dimethylguanylguanidine', 'Metformin [USAN:INN:BAN]', 'C4H11N5', 'MLS000028493', '[14C]metformin', '[14C]-metformin', 'Metformin (USAN/INN)', 'NCGC00016564-01', 'SMR000058277', 'CAS-1115-70-4', 'N,N-dimethylguanylguanidine', 'Dianben', 'Obimet', 'N-dimethylbiguanide', 'MF8', 'Metforminum (Latin)', 'DMBG', 'Glucophage (Salt/Mix)', 'METFORMIN [INN]', ""n',n'-dimethylbiguanide"", 'METFORMIN [MI]', 'METFORMIN [USAN]', 'Prestwick0_000004', 'Prestwick1_000004', 'Prestwick2_000004', 'Prestwick3_000004', 'METFORMIN [VANDF]', 'N,N-Dimethylguanylguanidin', 'METFORMIN [WHO-DD]', 'SCHEMBL8944', 'BSPBio_000007', 'BSPBio_002314', 'KBioGR_002310', 'KBioSS_002312', 'cid_14219', 'LA 6023 (Salt/Mix)', 'BIDD:GT0697', 'SPBio_001928', 'N(1),N(1)-dimethylbiguanide', 'BPBio1_000009', 'GTPL4503', 'GTPL4779', 'SCHEMBL9913821', 'SCHEMBL10276396', 'BDBM57047', 'KBio2_002310', 'KBio2_004878', 'KBio2_007446', 'KBio3_002790', 'A10BA02', 'cMAP_000016', 'HMS2089D19', 'HY-B0627', 'Tox21_302370', 'BDBM50229665', 'HSCI1_000295', 'MFCD00242652', 'NSC813213', 's5958', 'N,N-Dimethyltriimidodicarbonic diamide', 'AKOS000121065', 'AKOS005206848', 'AKOS015966566', 'CCG-102605', 'DB00331', 'N,N-Diethyl-Imidodicarbonimidic diamide', 'NSC-813213', '3-carbamimidoyl-1,1-dimethyl-guanidine', 'NCGC00016564-02', 'NCGC00016564-03', 'NCGC00016564-05', 'NCGC00016564-07', 'NCGC00188959-01', 'NCGC00255255-01', 'AC-32484', 'AS-65365', 'CAS-657-24-9', 'SBI-0206876.P001', '1-carbamimidamido-N,N-dimethylmethanimidamide', 'CS-0009563', 'FT-0628266', 'NS00000333', 'EN300-23696', 'A19551', 'C07151', 'D04966', 'D72476', 'EN300-746417', 'Q19484', '(E)-3-[Amino(dimethylamino)methylidene]guanidine', 'W-109589', '{[amino(dimethylamino)methylidene]amino}methanimidamide', 'BRD-K79602928-003-04-1', 'BRD-K79602928-003-08-2', '3-(diaminomethylene)-1,1-dimethyl-guanidine;hydrochloride', '[(E)-[AMINO(DIMETHYLAMINO)METHYLIDENE]AMINO]METHANIMIDAMIDE', '3-[bis(azanyl)methylidene]-1,1-dimethyl-guanidine;hydrochloride', 'Diaformin', 'BBL012337', 'STK011633', 'STL483693', 'STL484070', '1-[(E)-amino(dimethylamino)methylidene]guanidine', 'metformin', 'Metformin', '657-24-9']"	129.101445	-1.243829999999999	positive	mcebio	pluskal_mce_1D3_E12_id
AJFKKXIBHCRFJO-UHFFFAOYSA-N	AJFKKXIBHCRFJO	CC(C)(C)c1nn(-c2cc(F)ccc2)c(NC(=O)Nc2c(F)cc(Oc3c4ncc(=O)[nH]c4ncc3)cc2)c1	CC(C)(C)c1nn(-c2cc(F)ccc2)c(NC(=O)Nc2c(F)cc(Oc3c4ncc(=O)[nH]c4ncc3)cc2)c1	TBAP-001	['TBAP-001', '1777832-90-2', '1-[5-Tert-butyl-2-(3-fluorophenyl)pyrazol-3-yl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea', 'SCHEMBL16749184', 'BAL3833', 'EX-A5727', 'BAL3833(TBAP-001)?', 'AKOS040759932', 'MS-29827', 'HY-136567', 'CS-0131631', 'G17487', 'TBAP-001', 'TBAP-001', '1777832-90-2']	531.183044	4.056510000000002	both	mcebio	pluskal_mce_1D3_E12_id
XCLPBILTRRWOIL-UHFFFAOYSA-N	XCLPBILTRRWOIL	CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1	CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1	FT895	['FT895', '2225728-57-2', 'CHEMBL4126661', 'N-hydroxy-1,1-dimethyl-2-[5-(trifluoromethyl)pyrazin-2-yl]-3H-isoindole-4-carboxamide', 'SCHEMBL20132856', 'XCLPBILTRRWOIL-UHFFFAOYSA-N', 'BDBM50273526', 'AKOS040733199', 'MS-25455', 'PD156915', 'CID 134492522', 'HY-112285', 'CS-0044707', 'G16573', 'FT895', 'FT895', '2225728-57-2']	352.11471	2.27025	negative	mcebio	pluskal_mce_1D3_E12_id
RKEWSXXUOLRFBX-UHFFFAOYSA-N	RKEWSXXUOLRFBX	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1	Pimavanserin	"['Pimavanserin', '706779-91-1', 'ACP-103', '1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea', 'Pimavanserin [INN]', 'Pimavanserin free base', 'UNII-JZ963P0DIK', 'JZ963P0DIK', 'Pimavanserin(ACP-103)', 'Nuplazid (proposed trade name)', 'CHEBI:133017', '706779-91-1 (free base)', ""N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl) carbamide"", '1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea', ""N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl)carbamide"", 'pimavanserina', 'pimavanserine', 'pimavanserinum', 'Pimanavserin', '1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-{[4-(2-methylpropoxy)phenyl]methyl}urea', ""N-((4-fluorophenyl)methyl)-N-(1-methylpiperidin-4-yl)-N'-((4-(2-methylpropoxy)phenyl)methyl)urea"", ""N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea"", 'methyltrimethylacetate', 'AC-5273', '706782-28-7', 'PIMAVANSERIN [MI]', 'PIMAVANSERIN [WHO-DD]', 'SCHEMBL675165', 'GTPL8423', 'CHEMBL2111101', 'DTXSID90990906', 'N05AX17', 'RKEWSXXUOLRFBX-UHFFFAOYSA-N', 'BDBM139370', 'HMS3742A03', 'BCP11618', 'EX-A4895', 'AKOS015902593', 'CS-3378', 'DB05316', 'ME-0240', 'SB16963', 'NCGC00390656-01', 'NCGC00390656-02', 'HY-14557', 'NS00071545', 'A836958', 'EN300-19659487', 'J-503297', 'Q7194603', ""N-[(4-Fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N'-[[4-(2-methylpropoxy)phenyl]methyl]-urea; N-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide; Pimavanserin"", ""N-[(4-Fluorophenyl)Methyl]-N-(1-Methyl-4-piperidinyl)-N'-[[4-(2-Methylpropoxy)phenyl]Methyl]urea;"", 'MFCD09953792', 'FT-0653701', 'A14434', 'Pimavanserin', 'Pimavanserin', '706779-91-1']"	427.263506	4.094670000000003	missing	mcebio	pluskal_mce_1D3_E12_id
AGJBLWCLQCKRJP-UHFFFAOYSA-N	AGJBLWCLQCKRJP	CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1	CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1	drofenine	['drofenine', '1679-76-1', 'Cycloadiphenine', 'Cycloadiphene', 'Adiphenine H', 'Trasentine-6H', 'Drofenine [INN]', '2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate', '2-(Diethylamino)ethyl alpha-phenylcyclohexaneacetate', 'Trasentine 6H', '4QWV355536', 'NSC-757809', 'Cycloadiphene; Drofenine; Hexahydroadiphenine', 'Drofeninum', 'Drofenina', 'Drofenine [INN-French]', 'Drofeninum [INN-Latin]', 'Drofenina [INN-Spanish]', 'BRN 2059173', 'Drofenin', '2-(Diethylamino)ethyl cyclohexylphenylacetate', 'UNII-4QWV355536', 'alpha-Phenyl-2-(diethylamino)ethylcyclohexaneacetic acid', 'Spectrum_001216', 'alpha-Cyclohexylbenzeneacetic acid 2-(diethylamino)ethyl ester', 'alpha-Phenylcyclohexaneacetic acid 2-(diethylamino)ethyl ester', 'DROFENINE [MI]', 'Prestwick0_000789', 'Prestwick1_000789', 'Prestwick2_000789', 'Prestwick3_000789', 'Spectrum2_000975', 'Spectrum3_001424', 'Spectrum4_000405', 'Spectrum5_001574', 'DROFENINE [WHO-DD]', 'SCHEMBL25124', 'BSPBio_000898', 'BSPBio_003128', 'KBioGR_000670', 'KBioSS_001696', '4-09-00-02145 (Beilstein Handbook Reference)', 'DivK1c_000135', 'SPBio_001009', 'SPBio_002837', 'BPBio1_000988', 'CHEMBL442444', 'DTXSID0048472', 'CHEBI:93825', 'KBio1_000135', 'KBio2_001696', 'KBio2_004264', 'KBio2_006832', 'KBio3_002348', 'AGJBLWCLQCKRJP-UHFFFAOYSA-N', 'NINDS_000135', 'Benzeneacetic acid, .alpha.-cyclohexyl-, 2-(diethylamino)ethyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-, 2-(diethylamino)ethyl ester', 'Cyclohexaneacetic acid, .alpha.-phenyl-, 2-(diethylamino)ethyl ester', 'Cyclohexaneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester', 'NSC 757809', 'IDI1_000135', 'NCGC00178252-01', 'NCGC00178252-02', 'SBI-0051626.P002', 'AB00053588', 'NS00001702', 'AB00053588_08', '2-diethylaminoethyl 2-cyclohexyl-2-phenyl-acetate', 'Q1259495', '2-(Diethylamino)ethyl .alpha.-cyclohexylbenzeneacetate', '2-(Diethylamino)ethyl .alpha.-phenylcyclohexaneacetate', 'BRD-A22267103-003-05-7', 'BRD-A22267103-003-08-1', '2-cyclohexyl-2-phenylacetic acid 2-(diethylamino)ethyl ester', 'Benzeneacetic acid,a-cyclohexyl-,2-(diethylamino)ethyl ester', '3-CYCLOPROPYL-5,6,7,8-TETRAHYDRO-PYRIDO[4,3-E][1,2,4]TRIAZINE', 'Benzeneacetic acid, .alpha.-cyclohexyl-, 2-(diethylamino)ethyl ester, hydrochloride', 'FT-0702432', 'Benzeneacetic acid, a-cyclohexyl-,2-(diethylamino)ethyl ester', '548-66-3', 'Drofenine (hydrochloride)', 'Drofenine hydrochloride', 'Cyclovegantine', 'Hexahydroadiphenine', 'Cycloadiphenine hydrochloride', 'Trasentine-A', 'Drofenine HCl', 'Trasentin H', 'Hexahydroadiphenine hydrochloride', 'Profenene hydrochloride', 'Adiphenine H hydrochloride', 'IT-19', 'Cyclospasmol (tempelhof)', 'BT75TGU6AZ', 'MVB31OPW05', 'Cyclohexylphenylacetyldiethylaminoethanol hydrochloride', '8DHV447E9Z', 'Drofenine hydrochloride, (+)-', 'Drofenine hydrochloride, (-)-', 'DTXSID3045859', 'NSC-42559', 'NCGC00094882-01', 'Cyclospasmol [Tempelhof]', 'Trasentine A', '3146-19-8', 'DTXCID1025859', '2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate hydrochloride', '2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate;hydrochloride', '2-(Diethylamino)ethyl .alpha.-cyclohexylbenzeneacetate hydrochloride', 'Benzeneacetic acid, alpha-cyclohexyl-, 2-(diethylamino)ethyl ester, hydrochloride (9CI)', '3146-20-1', 'SMR001306793', 'SR-01000868870', 'EINECS 208-954-1', 'NSC 42559', 'UNII-MVB31OPW05', 'Cyclovesantine', 'Prestwick_234', '2-(Diethylamino)ethyl alpha-cyclohexylbenzeneacetate', '2-Diethylaminoethyl(alpha-phenylcyclohexane)acetate hydrochloride', 'UNII-BT75TGU6AZ', 'Trasentine-a hydrochloride', 'CAS-548-66-3', '(+)-alpha-Phenylcyclohexaneacetic acid 2-(diethylamino)ethyl ester hydrochloride', 'alpha-Cyclohexylbenzeneacetic acid 2-(diethylamino)ethyl ester hydrochloride', 'alpha-Phenylcyclohexaneacetic acid 2-(diethylamino)ethyl ester hydrochloride', 'Trasentine-6H hydrochloride', 'alpha-Phenyl-cyclohexylessigsaeure-2-diaethylamino-aethylester-hydrochlorid [German]', 'Benzeneacetic acid, alpha-cyclohexyl-, 2-(diethylamino)ethyl ester, hydrochloride', 'Benzeneacetic acid, alpha-cyclohexyl-, 2-(diethylamino)ethyl ester, hydrochloride, (+)-', 'Cyclohexaneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride, (+)-', 'UNII-8DHV447E9Z', 'MLS002207270', 'MLS002222187', 'SCHEMBL446912', 'SPECTRUM1500999', 'CHEMBL1368313', 'HMS1570M20', 'HMS1921O20', 'Pharmakon1600-01500999', 'HY-B1239', 'NSC42559', 'DROFENINE HYDROCHLORIDE [MI]', 'Tox21_111350', 'CCG-40193', 'NSC757809', 's5665', 'AKOS024287989', 'alpha-Phenyl-cyclohexylessigsaeure-2-diaethylamino-aethylester-hydrochlorid', 'Tox21_111350_1', 'CS-4885', 'DROFENINE HYDROCHLORIDE [MART.]', 'WLN: L6TJ AYR&VO2N2&2 &GH', '(-)-alpha-Phenylcyclohexaneacetic acid 2-(diethylamino)ethyl ester hydrochloride', 'Benzeneacetic acid, alpha-cyclohexyl-, 2-(diethylamino)ethyl ester, hydrochloride, (-)-', 'Cyclohexaneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride', 'Cyclohexaneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride, (-)-', 'DROFENINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094882-02', 'NCGC00178252-05', 'Drofenine hydrochloride, analytical standard', 'FT-0738242', 'VU0244449-2', 'F85262', 'SR-01000868870-2', 'SR-01000868870-3', 'Q27284253', '2-(Diethylamino)ethyl(.alpha.-phenylcyclohexane)acetate hydrochloride', 'Cyclohexaneacetic acid, 2-(diethylamino)ethyl ester hydrochloride', '2-(DIETHYLAMINO)ETHYL .ALPHA.-PHENYLCYCLOHEXANEACETATE HYDROCHLORIDE', '.alpha.-Cyclohexylbenzeneacetic acid 2-(diethylamino)ethyl ester hydrochloride', '.alpha.-Phenylcyclohexaneacetic acid 2-(diethylamino)ethyl ester hydrochloride', 'BENZENEACETIC ACID, .ALPHA.-CYCLOHEXYL-, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE, (+)-', 'BENZENEACETIC ACID, .ALPHA.-CYCLOHEXYL-, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE, (-)-', 'CYCLOHEXANEACETIC ACID, .ALPHA.-PHENYL-, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE, (+)-', 'CYCLOHEXANEACETIC ACID, .ALPHA.-PHENYL-, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE, (-)-', 'drofenine', 'Drofenine (hydrochloride)', '548-66-3']	317.235479	4.180790000000004	positive	mcebio	pluskal_mce_1D3_E12_id
BMQGVNUXMIRLCK-OAGWZNDDSA-N	BMQGVNUXMIRLCK	COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	CABAZITAXEL	['CABAZITAXEL', '183133-96-2', 'Jevtana', 'Taxoid XRP6258', 'Xrp6258', 'Cabazitaxelum', 'XRP-6258', 'kabazitaxel', 'Jevtana Kit', 'TXD 258', 'Cabazitaxel Injection', 'Jevanta', 'XRP 6258', 'NSC-761432', 'TXD258', 'CHEBI:63584', 'UNII-51F690397J', 'RPR 116258A', 'Jevtana (TN)', '51F690397J', 'DTXSID40171389', 'TXD-258', 'NSC 761432', 'CABAZITAXEL (MART.)', 'CABAZITAXEL [MART.]', 'Benzenepropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-', 'Cabazitaxel (Jevtana)', '(((tertbutoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoate1-hydroxy-7beta,10beta-dimethoxy-9-oxo-5beta,20-epoxytax-11-ene-2alpha,4,13alpha-triyl 4-acetate 2-benzoate 13-((2R,3S)-3-', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate.', '1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-ene-2,4,13-triyl 4-acetate 2-benzoate 13-((2R,3S)-3-(((tertbutoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoate)', 'cabazitaxel acetonate', 'CABAZITAXEL ACETONATE [JAN]', 'Cabazitaxel [USAN:INN]', 'C45H57NO14', '(2alpha,5beta,7beta,10beta,13alpha)-4-acetoxy-13-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2alpha,5beta,7beta,10beta,13alpha)-4-acetoxy-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', 'RPR-116258A', 'XRP6258;RPR-116258A;taxoid XRP6258', 'CABAZITAXEL [MI]', 'CABAZITAXEL [INN]', 'Cabazitaxel (USAN/INN)', 'CABAZITAXEL [USAN]', 'CABAZITAXEL [VANDF]', 'CABAZITAXEL [WHO-DD]', 'SCHEMBL179674', 'CABAZITAXEL [EMA EPAR]', 'GTPL6798', 'CHEMBL1201748', 'DTXCID1093880', 'AMY4317', 'CABAZITAXEL [ORANGE BOOK]', 'EX-A838', 'L01CD04', 'BMQGVNUXMIRLCK-OAGWZNDDSA-N', 'MFCD18827611', 'NSC761432', 'NSC794609', 's3022', 'AKOS032947285', 'CCG-270519', 'CS-0972', 'DB06772', 'NSC-794609', 'NCGC00346704-01', 'NCGC00346704-03', '4-acetoxy-13-((3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', 'AS-75355', 'HY-15459', 'C3390', 'A25044', 'D09755', 'AB01273971-01', 'AB01273971_02', 'EN300-22232477', 'Q412963', 'SR-01000941585', 'J-011721', 'J-519981', 'SR-01000941585-1', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0(3),(1)?.0?,?]heptadec-13-en-2-yl benzoate', '(2AR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4,6-dimethoxy-4a,8,13,1', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', '1-HYDROXY-7.BETA.,10.BETA.-DIMETHOXY-9-OXO-5.BETA.,20-EPOXYTAX-11-ENE-2.ALPHA.,4,13.ALPHA.-TRIYL 4-ACETATE 2-BENZOATE 13-((2R,3S)-3-(((TERT-BUTOXY)CARBONYL)AMINO)-2-HYDROXY-3-PHENYLPROPANOATE)', '1-HYDROXY-7beta,10beta-DIMETHOXY-9-OXO-5beta,20-EPOXYTAX-11-ENE-2alpha,4,13alpha-TRIYL 4-ACETATE 2-BENZOATE 13-((2R,3S)-3-(((TERT-BUTOXY)CARBONYL)AMINO)-2-HYDROXY-3-PHENYLPROPANOATE)', '1-hydroxy-7beta,10beta-dimethoxy-9-oxo-5beta,20-epoxytax-11-ene-2alpha,4,13alpha-triyl 4-acetate 2-benzoate 13-((2R,3S)-3-(((tertbutoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoate)', '(1S)-5beta,20-Epoxy-9-oxo-7beta,10beta-dimethoxytaxa-11-ene-1,2alpha,4alpha,13alpha-tetraol 2-benzoate 4-acetate 13-[(2R,3S)-2-hydroxy-3-(tert-butoxycarbonylamino)-3-phenylpropionate]', 'XRP6258; RPR-116258A; taxoid XRP6258', 'CABAZITAXEL', 'Cabazitaxel', '183133-96-2']	835.377906	4.4583800000000045	both	mcebio	pluskal_mce_1D3_E12_id
XGZZHZMWIXFATA-UEZBDDGYSA-N	XGZZHZMWIXFATA	CN(C(=O)C=Cc1cocc1)C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1	CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1	Nalfurafine	['Nalfurafine', '152657-84-6', 'Nalfurafine [INN]', 'TRK 820', 'TRK-820', 'CHEMBL267495', 'XC41AVD567', '(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide', 'MT-9938', 'CHEMBL490665', '(E)-N-((4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)-3-(furan-3-yl)-N-methylacrylamide', '(E)-N-(17-(cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6beta-yl)-3-(furan-3-yl)-N-methylprop-2-enamide', 'TRK-820 (hydrochloride)', '17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-(N-methyl-trans-3-(3-furyl)acrylamido)morphinan hydrochloride', 'UNII-XC41AVD567', 'Nalfurafin', '17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-(N-methyl-trans-3-(3-furyl)acrylamido)morphinan', '17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-[N-methyl-trans-3-(3-furyl)acrylamido]morphinan', 'NALFURAFINE [MI]', 'NALFURAFINE [WHO-DD]', 'GTPL1651', 'SCHEMBL7076050', 'TRK820', 'SCHEMBL10029279', 'DTXSID70905119', 'CHEBI:136019', 'XGZZHZMWIXFATA-UEZBDDGYSA-N', 'EX-A5501', 'BDBM50274347', 'BDBM50325534', 'AKOS030526573', 'DB13471', 'NCGC00390266-01', '(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide', 'HY-12745', 'NS00069883', 'Q6960874', '(2E)-N-[(5R,6R)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]-3-(furan-3-yl)-N-methylprop-2-enamide hydrochloride', '2-PROPENAMIDE, N-((5.ALPHA.,6.BETA.)-17-(CYCLOPROPYLMETHYL)-4,5-EPOXY-3,14-DIHYDROXYMORPHINAN-6-YL)-3-(3-FURANYL)-N-METHYL-, (2E)-', 'IVb', '152658-17-8', 'Nalfurafine (hydrochloride)', 'Nalfurafine hydrochloride', 'Nalfurafine HCl', 'Remitch', 'Nopicor', 'TRK-820 hydrochloride', '25CC4N0P8J', '(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide;hydrochloride', '2-Propenamide,N-[(5a,6b)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]-3-(3-furanyl)-N-methyl-, monohydrochloride, (2E)-', '(E)-N-(17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6beta-yl)-3-(furan-3-yl)-N-methylprop-2-enamide monohydrochloride', 'UNII-25CC4N0P8J', 'Nalfurafine hydrochloride [USAN]', '(E)-N-[17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6beta-yl]-3-(furan-3-yl)-N-methylprop-2-enamide monohydrochloride', 'AC 820', 'Nalfurafine hydrochloride [USAN:JAN]', 'SCHEMBL19856501', 'DTXSID70426071', 'BCP15625', 'EX-A2892', 'HY-12745A', 'Nalfurafine hydrochloride (JAN/USAN)', 'NALFURAFINE HYDROCHLORIDE [MI]', 'NALFURAFINE HYDROCHLORIDE [JAN]', 'NALFURAFINE HYDROCHLORIDE [MART.]', '(-)-17-(Cyclopropylmethyl-3,14 beta-dihydroxy-4,5 alpha-epoxy-6 beta-(N-methyl-trans-3-(3-furyl)acrylamido)morphinan hydrochloride', '2-Propenamide, N-((5alpha,6beta)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl)-3-(3-furanyl)-N-methyl-, monohydrochloride, (2E)-', 'AC-32785', 'NALFURAFINE HYDROCHLORIDE [WHO-DD]', 'D06405', 'F85198', 'Q27253946', '(-)-17-(CYCLOPROPYLMETHYL-3,14.BETA.-DIHYDROXY-4,5.ALPHA.-EPOXY-6.BETA.-(N-METHYL-TRANS-3-(3-FURYL)ACRYLAMID)MORPHINAN HYDROCHLORIDE', '17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-[N-methyl-trans-3-(3-furyl)acrylamido]morphinan hydrochloride', '2-PROPENAMIDE, N-((5.ALPHA.,6.BETA.)-17-(CYCLOPROPYLMETHYL)-4,5-EPOXY-3,14-DIHYDROXYMORPHINAN-6-YL)-3-(3-FURANYL)-N-METHYL-, MONOHYDROCHLORIDE, (2E)-', 'Nalfurafine', 'Nalfurafine (hydrochloride)', '152658-17-8']	476.231122	2.00075	positive	mcebio	pluskal_mce_1D3_E13_id
YEAHTLOYHVWAKW-UHFFFAOYSA-N	YEAHTLOYHVWAKW	COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1	COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1	Palomid 529	['Palomid 529', '914913-88-5', 'P529', 'Palomid-529', 'Palomid 529 (P529)', '8-(1-Hydroxyethyl)-2-methoxy-3-((4-methoxybenzyl)oxy)-6H-benzo[c]chromen-6-one', 'SG-00529', 'P-529', 'SG 00529', 'XV9409EWG4', '8-(1-Hydroxy-ethyl)-2-methoxy-3-(4-methoxy-benzyloxy)-benzo(c)chromen-6-one', '6H-Dibenzo(b,d)pyran-6-one, 8-(1-hydroxyethyl)-2-methoxy-3-((4-methoxyphenyl)methoxy)-', 'UNII-XV9409EWG4', '8-(1-hydroxy-ethyl)-2-methoxy-3-(4-methoxy-benzyloxy)-benzo[c]chromen-6-one', '8-(1-Hydroxyethyl)-2-methoxy-3-[(4-methoxybenzyl)oxy]-6H-benzo[c]chromen-6-one', 'RES-529', '8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one', 'Palomid 529,P529', 'MLS006011187', 'SCHEMBL290034', 'CHEMBL2141712', 'EX-A254', 'BCPP000131', 'DTXSID601026005', 'HMS3655L14', 'HMS3673G05', 'AMY22735', 'BCP02474', 'MFCD18633224', 'NSC775306', 'NSC801008', 's2238', 'AKOS024463339', 'BCP9001049', 'CCG-268719', 'CS-0258', 'DB12812', 'NSC-775306', 'NSC-801008', 'SB16564', 'SG00529', '8-(1-hydroxyethyl)-2-methoxy-3-((4-methoxyphenyl)methoxy)-6h-dibenzo(b,d)pyran-6-one', '8-(1-hydroxyethyl)-2-methoxy-3-(4-methoxybenzyloxy)-6H-benzo[c]chromen-6-one', 'NCGC00263125-01', 'NCGC00263125-10', 'AC-31523', 'AS-16573', 'HY-14581', 'SMR004702956', 'SW219676-1', 'J-519339', 'Q27294013', '3-(4-methoxybenzyloxy)-8-(1-hydroxyethyl)-2-methoxy-6H-benzo[c]chromen-6-one', 'Palomid529', 'Palomid 529 - P529', 'Palomid 529', 'Palomid 529', '914913-88-5']	406.141638	3.142100000000002	positive	mcebio	pluskal_mce_1D3_E13_id
PBCZLFBEBARBBI-UHFFFAOYSA-N	PBCZLFBEBARBBI	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	sulfabenzamide	['sulfabenzamide', '127-71-9', 'N-Sulfanilylbenzamide', 'Sulfabenzide', 'Sulfabenzoylamide', 'Sulfabenzid', 'N-Benzoylsulfanilamide', 'Benzamide, N-[(4-aminophenyl)sulfonyl]-', 'N-Sulfamylbenzamide', 'N-(4-aminophenyl)sulfonylbenzamide', 'Sulfamylbenzamide', 'Sulfabenzamid', 'Sulfabenzamida', 'Sulfabenzamidum', 'Sultrin', 'N-(4-Aminobenzenesulfonyl)benzamide', 'N-((4-Aminophenyl)sulfonyl)benzamide', 'N-[(4-Aminophenyl)sulfonyl]benzamide', 'N-(p-Aminobenzenesulfonyl)benzamide', 'Benzamide, N-sulfanilyl-', 'N(sup1)-Benzoylsulfanilamide', 'Sulfanilamide, N(sup1)-benzoyl-', 'Benzamide, N-((4-aminophenyl)sulfonyl)-', 'NSC 74587', 'NSC-74587', 'G58F8OPL4I', 'Triple sulfa (sulfabenzamide)', 'MLS000069716', 'DTXSID7045287', 'N-(4-aminophenylsulfonyl)benzamide', 'NSC74587', 'MFCD00044890', 'NCGC00016385-01', 'CAS-127-71-9', 'SMR000058257', 'Sulfabenzamide(SB)', 'DTXCID5025287', 'Sulfabenzamidum [INN-Latin]', 'Sulfabenzamida [INN-Spanish]', 'N(sup 1)-Benzoylsulfanilamide', 'N1-Benzoylsulfanilamide', 'Sulfanilamide, N(sup 1)-benzoyl-', 'SR-01000000178', 'EINECS 204-859-4', 'UNII-G58F8OPL4I', 'BRN 2139003', 'AI3-08024', 'Prestwick_1019', 'Sulfabenzamide [USAN:USP:INN:BAN]', 'Spectrum_000982', 'Opera_ID_1271', 'Prestwick0_000711', 'Prestwick1_000711', 'Prestwick2_000711', 'Prestwick3_000711', 'Spectrum2_001317', 'Spectrum3_000569', 'Spectrum4_000341', 'Spectrum5_001066', 'N(1)-benzoylsulfanilamide', 'Sulfabenzamide (USP/INN)', 'SULFABENZAMIDE [MI]', 'BENZOYL SULFANILAMIDE', 'Sulfanilamide, N1-benzoyl-', 'CHEMBL1243', 'SULFABENZAMIDE [INN]', 'SCHEMBL93841', 'BSPBio_000921', 'BSPBio_001958', 'KBioGR_000741', 'KBioSS_001462', 'SULFABENZAMIDE [USAN]', '4-14-00-02664 (Beilstein Handbook Reference)', 'DivK1c_000537', 'SPECTRUM1500544', 'SULFABENZAMIDE [VANDF]', 'SPBio_001413', 'SPBio_002842', 'SULFABENZAMIDE [MART.]', 'BPBio1_001015', 'SULFABENZAMIDE [USP-RS]', 'SULFABENZAMIDE [WHO-DD]', 'CHEBI:94677', 'GTPL12632', 'HMS501K19', 'KBio1_000537', 'KBio2_001462', 'KBio2_004030', 'KBio2_006598', 'KBio3_001458', 'N-benzoyl4-aminobenzenesulfonamide', 'NINDS_000537', 'HMS1570O03', 'HMS1921A09', 'HMS2092I11', 'HMS2097O03', 'HMS2234F05', 'HMS3372C11', 'HMS3714O03', 'Pharmakon1600-01500544', '4-Amino-N-benzoylbenzenesulfonamide', 'N-benzoyl-4-aminobenzenesulfonamide', 'AMY37036', 'HY-B0960', 'SULFABENZAMIDE [ORANGE BOOK]', 'Tox21_110410', 'CCG-39255', 'NSC757322', 's4576', 'SULFABENZAMIDE (TRIPLE SULFA)', 'SULFABENZAMIDE [USP IMPURITY]', 'TRYSUL COMPONENT SULFABENZAMIDE', '4-Amino-N-benzoylbenzenesulfonamide #', 'AKOS000482643', 'SULTRIN COMPONENT SULFABENZAMIDE', 'Tox21_110410_1', 'VAGILIA COMPONENT SULFABENZAMIDE', 'BS-4997', 'CS-4442', 'DB09355', 'N-[(4-aminophenyl)sulfonyl]-benzamide', 'NSC-757322', 'IDI1_000537', 'N-(4-aminobenzene-1-sulfonyl)benzamide', 'GYNE-SULF COMPONENT SULFABENZAMIDE', 'NCGC00016385-02', 'NCGC00016385-03', 'NCGC00016385-04', 'NCGC00016385-05', 'NCGC00016385-06', 'NCGC00016385-08', 'NCGC00022347-03', 'NCGC00022347-04', 'SULFABENZAMIDE COMPONENT OF TRYSUL', 'AC-24189', 'SULFABENZAMIDE COMPONENT OF SULTRIN', 'SULFABENZAMIDE COMPONENT OF VAGILIA', 'SBI-0051518.P003', 'AB00052093', 'FT-0631744', 'NS00008182', 'S0582', 'SULFABENZAMIDE COMPONENT OF GYNE-SULF', 'C72147', 'D05946', 'AB00052093_15', 'EN300-7411279', '4-amino-N-(1-phenyl-methanoyl)-benzenesulfonamide', 'Sulfabenzamide, VETRANAL(TM), analytical standard', 'J-005533', 'Q7636176', 'SR-01000000178-2', 'SR-01000000178-3', 'TRIPLE SULFA (SULFABENZAMIDE) [ORANGE BOOK]', 'BRD-K59983611-001-05-2', 'BRD-K59983611-001-15-1', 'Sulfabenzamide, United States Pharmacopeia (USP) Reference Standard', 'BS4', 'n-((4-aminophenyl)sulfonyl)-benzamid', 'Sulphabenzamide', 'Sulphabenzamide, USP', 'STK985629', 'DB-041871', 'sulfabenzamide', 'Sulfabenzamide', '127-71-9']	276.056863	0.8441699999999995	negative	mcebio	pluskal_mce_1D3_E13_id
ABGOSOMRWSYAOB-UHFFFAOYSA-N	ABGOSOMRWSYAOB	Clc1c(Cl)cc2c(-c3ccncc3)nnc(NC3CCCC3)c2c1	Clc1c(Cl)cc2c(-c3ccncc3)nnc(NC3CCCC3)c2c1	A-196	['A-196', '1982372-88-2', '6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine', 'SGC A-196', 'A 196', 'A196 - Bio-X', '6,7-dichloro-N-cyclopentyl-4-pyridin-4-ylphthalazin-1-amine', 'Cyclopentyl-(6,7-dichloro-4-pyridin-4-yl-phthalazin-1-yl)-amine', 'GTPL8949', 'CHEMBL4521971', 'SCHEMBL17968181', 'ABGOSOMRWSYAOB-UHFFFAOYSA-N', 'BDBM223981', 'EX-A4473', 's7983', 'AKOS032945052', 'CCG-268144', 'CS-5613', 'NCGC00387310-01', 'BA164085', 'BS-15880', 'HY-100201', 'A-196, >=98% (HPLC)', 'C73767', 'A-196 (3)', 'Q27074057', 'A196', '6,7-Dichloro-N-cyclopentyl-4-(4-pyridinyl)-1-phthalazinamine', 'A-196', 'A-196', '1982372-88-2']	358.075202	4.164050000000003	both	mcebio	pluskal_mce_1D3_E13_id
GZUOKKIDYHPTAZ-YRNVUSSQSA-N	GZUOKKIDYHPTAZ	COc1ccc(C=CC(=O)c2c3OC(C)(C)C=Cc3c(OC)cc2)cc1	COc1ccc(/C=C/C(=O)c2c3OC(C)(C)C=Cc3c(OC)cc2)cc1	Millepachine	['Millepachine', '1393922-01-4', '(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one', '(E)-1-(5-Methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one', '1-(5-Methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one', '1579976-20-7', 'CHEMBL2041121', 'SCHEMBL16697961', 'SCHEMBL16697964', 'HY-N7591', 'AKOS040756722', 'MS-25411', 'CS-0134506', 'E75119', 'Millepachine', 'Millepachine', '1393922-01-4']	350.151809	3.2327400000000024	positive	mcebio	pluskal_mce_1D3_E13_id
PQXKDMSYBGKCJA-RBKORJQFSA-N	PQXKDMSYBGKCJA	O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1	O=C1C2C3CCC(C3)C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1	2-{(1R,2R)-2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-ylmethyl]cyclohexylmethyl}hexahydro-4,7-methano-2H-isoindole-1,3-dione	['2-{(1R,2R)-2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-ylmethyl]cyclohexylmethyl}hexahydro-4,7-methano-2H-isoindole-1,3-dione', 'SCHEMBL2120201', 'HY-B0032A', 'PQXKDMSYBGKCJA-RBKORJQFSA-N', 'CS-D0229', 'AKOS025401605', 'AC-22679', '4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', '367514-88-3', 'Lurasidone (Hydrochloride)', 'SCHEMBL2123633', 'HY-B0032', 'AKOS025401923', 'CS-0866', 'AC-27380', 'SM-13496 (Hydrochloride)', '2-{(1R,2R)-2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-ylmethyl]cyclohexylmethyl}hexahydro-4,7-methano-2H-isoindole-1,3-dione', 'Lurasidone (Hydrochloride)', '367514-88-3']	492.255897	3.4467700000000026	positive	mcebio	pluskal_mce_1D3_E13_id
VAYWXTLNNGACLF-UHFFFAOYSA-N	VAYWXTLNNGACLF	COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CCC(C)(C)O)c3o2)cc1	COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CCC(C)(C)O)c3o2)cc1	Wushanicaritin	"['Wushanicaritin', '521-45-9', 'SCHEMBL3183521', 'VAYWXTLNNGACLF-UHFFFAOYSA-N', 'HY-N4111', 'LMPK12110561', 'AKOS040740576', 'AC-34855', 'MS-26377', 'CS-0032119', 'G14250', ""3,5,7-trihydroxy-4'-methoxy-8-(3-hydroxy-3-methylbutyl)-flavone"", '3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-4H-chromen-4-one', '3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one', '2-(4-Methoxyphenyl)-3,5,7-trihydroxy-8-(3-methyl-3-hydroxybutyl)-4H-1-benzopyran-4-one', 'Wushanicaritin', 'Wushanicaritin', '521-45-9']"	386.136553	1.4759999999999998	positive	mcebio	pluskal_mce_1D3_E13_id
KQXKVJAGOJTNJS-OAHLLOKOSA-N	KQXKVJAGOJTNJS	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1	(+)-Penbutolol	['(+)-Penbutolol', 'Isopenbutolol', '38363-41-6', 'D-PENBUTOLOL', '(2r)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol', '(+)-Penbutolol ((R)-Penbutolol; (+)-Isopenbutolol)', 'R-(+)-Isopenbutolol', 'CCRIS 2854', 'NCGC00016841-01', '2-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-, (R)-', 'CAS-38363-32-5', 'SCHEMBL1652319', 'DTXSID00191720', '2-Propanol, 1-(2-cyclopentylphenoxy)-3-[(1,1-dimethylethyl)amino]-, (2S)-', 'CHEBI:180966', 'KQXKVJAGOJTNJS-OAHLLOKOSA-N', 'AKOS040740652', 'HY-116790A', 'MS-24164', 'CS-0082785', 'NS00002357', 'G13027', '(R)-Penbutolol', '(+)-Isopenbutolol', '(R)-Penbutolol; (+)-Isopenbutolol', '(+)-Penbutolol', '(+)-Penbutolol', '38363-41-6']	291.219829	2.954880000000001	positive	mcebio	pluskal_mce_1D3_E13_id
KRCOMOOXOZSNAJ-UHFFFAOYSA-N	KRCOMOOXOZSNAJ	NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cc(F)ccc4)c3n2)CC1	NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cc(F)ccc4)c3n2)CC1	Purfalcamine	['Purfalcamine', '1038620-68-6', '(4-((2-((4-Aminocyclohexyl)amino)-9-(3-fluorophenyl)-9H-purin-6-yl)amino)phenyl)(piperidin-1-yl)methanone', '[4-[[2-[(4-aminocyclohexyl)amino]-9-(3-fluorophenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone', 'Purfalcamine?', 'Purfalcamine, 1', 'CHEMBL1213510', 'CHEMBL3182711', 'BDBM36336', 'AKOS040756322', 'CID24762166', 'NCGC00346992-01', 'MS-29786', 'HY-117015', 'CS-0063495', 'F82253', 'Purfalcamine', 'Purfalcamine', '1038620-68-6']	528.276136	3.191130000000002	positive	mcebio	pluskal_mce_1D3_E13_id
IVOACCSOISMVBL-UHFFFAOYSA-N	IVOACCSOISMVBL	O=C(c1cc2c(cc1)n(-c1ccc(F)cc1)cc2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1	O=C(c1cc2c(cc1)n(-c1ccc(F)cc1)cc2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1	JNJ-42226314	['JNJ-42226314', '1252765-13-1', '[1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone', 'SCHEMBL698521', 'CHEMBL3658400', 'GTPL10661', 'IVOACCSOISMVBL-UHFFFAOYSA-N', 'BDBM150300', 'AKOS040733503', 'AT40749', 'JNJ42226314', 'JNJ 42226314', 'MS-29103', 'HY-133130', 'CS-0112147', 'US8987247, 1', '1-(4-Fluorophenyl)-5-({3-[4-(1,3-thiazol-2-ylcarbonyl)piperazin-1-yl]azetidin-1-yl}carbonyl)-1H-indole', 'JNJ-42226314', 'JNJ-42226314', '1252765-13-1']	489.163474	2.7806500000000005	positive	mcebio	pluskal_mce_1D3_E13_id
HABROHXUHNHQMY-UHFFFAOYSA-N	HABROHXUHNHQMY	O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1	O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1	Nelonemdaz	['Nelonemdaz', '640290-67-1', 'Neu2000', '2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethyl-benzylamino)benzoic acid', 'NEU-2000', 'Nelonemdaz [INN]', 'TP6PKI8CQP', 'NEU-2000-kl', '2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic Acid', '2-Hydroxy-5-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]amino]benzoic acid', '2-Hydroxy-5-((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methylamino)benzoic acid', 'Benzoic acid, 2-hydroxy-5-(((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methyl)amino)-', 'UNII-TP6PKI8CQP', 'SCHEMBL580229', 'AKOS040742280', 'SB17041', 'MS-26284', 'HY-106408', 'CS-0025740', '2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino)benzoic acid', '2-Hydroxy-5-(2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzylamino)benzoic acid', '2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino) benzoic acid', '2-hydroxy-5-[2,3,5,6-tetrafluoro-4-trifluoromethyl-benzylamino]-benzoic acid', '916214-57-8', 'Salfaprodil', 'Nelonemdaz potassium', 'Nelonemdaz potassium salt', 'NEU-2000 potassium salt', '88K8GIF4C1', 'Nelonemdaz (potassium)', 'UNII-88K8GIF4C1', '2-Hydroxy-5-((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methylamino)benzoic acid, potassium hydride', 'Benzoic acid, 2-hydroxy-5-(((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methyl)amino)-, potassium salt (1:1)', 'SCHEMBL3996733', 'HY-106408A', 'CS-0131230', 'potassium 2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethyl-benzylamino)benzoate', 'potassium;2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate', 'Neu2000 (potassium)', 'Nelonemdaz', 'Salfaprodil', '916214-57-8']	383.039241	3.270550000000001	both	mcebio	pluskal_mce_1D3_E14_id
PCMORTLOPMLEFB-ONEGZZNKSA-N	PCMORTLOPMLEFB	COc1cc(C=CC(=O)O)cc(OC)c1O	COc1cc(/C=C/C(=O)O)cc(OC)c1O	SINAPIC ACID	['SINAPIC ACID', '530-59-6', 'Sinapinic acid', '3,5-Dimethoxy-4-hydroxycinnamic acid', 'trans-sinapic acid', '7362-37-0', 'SINAPINATE', '(E)-Sinapic acid', '4-Hydroxy-3,5-dimethoxycinnamic acid', 'Sinapate', '(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid', '(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid', '(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid', 'Synapoic acid', '(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid', '2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-', 'Cinnamic acid, 4-hydroxy-3,5-dimethoxy-, (E)-', '(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid', 'MFCD00004401', 'CHEMBL109341', 'CHEBI:15714', '3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid', 'P0I60993EC', 'NSC59261', '4-Hydroxy-3,5-dimethoxy-cinnamic acid', '(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid', '2-propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)-', '2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-', 'trans-3,5-Dimethoxy-4-hydroxycinnamic acid', '3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid', 'SXX', 'UNII-P0I60993EC', '3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-Propenoic acid', '3-(4-hydroxy-3,5-dimethoxyphenyl)-(E)-2-propenoic acid', 'trans-sinapinic acid', 'sinapic acid, (E)-', 'CHEBI:77131', 'Sinapic_acid', 'NSC-59261', '3,5-dimethoxy-4-hydroxy-trans-cinnamic acid', 'Sinapic acid, trans-', 'DEGLY SINA', 'bmse000318', 'bmse000594', 'bmse010209', 'SCHEMBL37312', 'MLS001066354', 'Sinapinic acid (Sinapic acid)', 'Sinapic acid, >=98%, powder', 'HMS2230P08', 'BBL036684', 'BDBM50341142', 's3981', 'STL559063', 'AKOS015851820', 'CCG-214595', 'CS-W010448', 'DB08587', 'HY-W009732', 'MS-8962', 'trans-Sinapic acid, analytical standard', 'NCGC00247028-01', '1ST40176', 'AC-34343', 'SMR000471879', 'Cinnamic acid, 4-hydroxy-3,5-dimethoxy-', 'SBI-0206696.P002', '4-Hydroxy-3,5-dimethoxy-(E)-Cinnamic acid', 'NS00015085', 'EN300-93177', 'C00482', 'Q417527', '(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylicacid', 'W-105777', 'BRD-K95487349-001-04-2', '(E)-3-(4-Hydroxy-3,5-dimethoxy-phenyl)-acrylic acid', '3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid #', 'Z1266855053', '3-(4-Hydroxy-3,5-dimethoxyphenyl)-(2E)-2-Propenoic acid', '7AE78999-D500-492B-9651-46622E8DAA71', 'Sinapic acid, matrix substance for MALDI-MS, >=99.0% (T)', 'Sinapic acid, matrix substance for MALDI-MS, >=99.5%, Ultra pure', 'InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3', '4-Hydroxy-3,5-dimethoxycinnamic Acid, Predominantly trans', 'AC7708', 'SINAPIC ACID', 'Sinapinic acid', '530-59-6']	224.068473	0.0652599999999998	missing	mcebio	pluskal_mce_1D3_E14_id
KJSGTWFWVTYPFZ-AWEZNQCLSA-N	KJSGTWFWVTYPFZ	CCS(=O)(=O)c1ncc(Oc2cc(OC(C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1	CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1	MK-0941 free base	['MK-0941 free base', '752240-01-0', 'YZ1L3KR377', 'Benzamide, 3-((6-(ethylsulfonyl)-3-pyridinyl)oxy)-5-((1S)-2-hydroxy-1-methylethoxy)-N-(1-methyl-1H-pyrazol-3-yl)-', 'MK-0941 (free base)', 'UNII-YZ1L3KR377', '3-(6-ethylsulfonylpyridin-3-yl)oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide', 'MK-0941 Free', 'SCHEMBL2883693', 'CHEMBL3580737', '(S)-3-(6-(Ethylsulfonyl)pyridin-3-yloxy)-5-(1-hydroxypropan-2-yloxy)-N-(1-methyl-1H-pyrazol-3-yl)benzamide', 'HY-19843A', 'AKOS040733748', 'AC-35815', 'TS-07836', 'CS-0086166', 'A901656', '3-(6-ethanesulfonylpyridin-3-yloxy)-5-((S)-2-hydroxy-1-methylethoxy)-N-(1-methyl-1H-pyrazol-3-yl)benzamide', '1137916-97-2', 'MK-0941', 'MK-0941 mesylate', 'MK0941', '1137916-97-2 (mesylate)', '83OY2D8970', '(S)-3-((6-(ethylsulfonyl)pyridin-3-yl)oxy)-5-((1-hydroxypropan-2-yl)oxy)-N-(1-methyl-1H-pyrazol-3-yl)benzamide methanesulfonate', '3-((6-(ethylsulfonyl)-3-pyridinyl)oxy)-5-((1S)-2-hydroxy-1-methylethoxy)-N-(1-methyl-1H-pyrazol-3-yl)benzamide mesylate', 'SCHEMBL2889404', 'CHEMBL4297302', 'UNII-83OY2D8970', 'BCP25241', 'Benzamide, 3-[[6-(ethylsulfonyl)-3-pyridinyl]oxy]-5-[(1S)-2-hydroxy-1-methylethoxy]-N-(1-methyl-1H-pyrazol-3-yl)-, methanesulfonate (1:1)', 'EX-A1851', 'MK 0941', 'AC-35437', 'HY-19843', 'MS-30140', 'CS-0017017', 'MK-0941; MK 0941 mesylate; MK0941 mesylate', 'Q27888303', '3-((6-(ethylsulfonyl)-3-pyridinyl)oxy)-5-((1S)-2-hydroxy-1-methylethoxy)-N-(1-methyl-1H-pyrazol-3-yl)benzamide', '3-(6-ethylsulfonylpyridin-3-yl)oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid', 'BENZAMIDE, 3-((6-(ETHYLSULFONYL)-3-PYRIDINYL)OXY)-5-((1S)-2-HYDROXY-1-METHYLETHOXY)-N-(1-METHYL-1H-PYRAZOL-3-YL)-, METHANESULFONATE (1:1) (SALT)', 'BENZAMIDE, 3-((6-(ETHYLSULPHONYL)-3-PYRIDINYL)OXY)-5-((1S)-2-HYDROXY-1-METHYLETHOXY)-N-(1-METHYL-1H-PYRAZOL-3-YL)-, METHANESULPHONATE (1:1) (SALT)', 'MK-0941 free base', 'MK-0941', '1137916-97-2']	460.141655	0.4823400000000009	both	mcebio	pluskal_mce_1D3_E14_id
DUWPGRAKHMEPCM-IZZDOVSWSA-N	DUWPGRAKHMEPCM	CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O	CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	Isobavachalcone	"['Isobavachalcone', '20784-50-3', 'Corylifolinin', 'Isobacachalcone', '4-Hydroxyisocordoin', 'ZWO2SC993A', 'CHEBI:28106', ""2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone"", 'UNII-ZWO2SC993A', 'Corylifolinin;Isobacachalcone', '(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', '(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one', '54676-49-2', ""2',4',4-trihydroxy-3'-prenylchalcone"", '(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one', '2-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-', ""CHALCONE, 2',4,4'-TRIHYDROXY-3'-(3-METHYL-2-BUTENYL)-"", '(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one', '1-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', '(2E)-1-(2,4-DIHYDROXY-3-(3-METHYL-2-BUTENYL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE', '2-PROPEN-1-ONE, 1-(2,4-DIHYDROXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-', '2-PROPEN-1-ONE, 1-(2,4-DIHYDROXY-3-(3-METHYL-2-BUTENYL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-', '4-Hydroxyisocordoim', '(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', '(2E)-1-(2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', 'ISOBAVACHALCONE [INCI]', 'SCHEMBL600137', 'CHEMBL253467', 'DUWPGRAKHMEPCM-IZZDOVSWSA-N', 'DTXSID601317123', 'Isobavachalcone, >=98% (HPCE)', 'BDBM50441633', 'LMPK12120039', 's5456', 'AKOS015912636', 'CCG-267747', 'CS-0430', '2-Propen-1-one,1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-', 'AC-34001', 'AS-74506', 'HY-13065', 'NS00121161', 'C08648', 'A879426', 'J-501822', 'Q27103503', ""2',4',4-Trihydroxy-3'-[3''-methylbut-3''-enyl]chalcone"", '(e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)-phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one', '1-[2,4-Dihydroxy-3-(3-methyl-but-2-enyl)-phenyl]-3-(4-hydroxy-phenyl)-propenone', '2-Propen-1-one, 1-(2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-', 'Corylifolinin(Isobavachalcone)', 'MFCD00902090', 'Corylifolinin; Isobacachalcone', 'Isobavachalcone', 'Isobavachalcone', '20784-50-3']"	324.136159	2.656840000000001	both	mcebio	pluskal_mce_1D3_E14_id
FBZONXHGGPHHIY-UHFFFAOYSA-N	FBZONXHGGPHHIY	O=C(O)c1cc(=O)c2c([nH]1)c(O)ccc2	O=C(O)c1cc(=O)c2c([nH]1)c(O)ccc2	xanthurenic acid	['xanthurenic acid', '59-00-7', '4,8-Dihydroxyquinoline-2-carboxylic acid', 'Xanthuric acid', '8-Hydroxykynurenic acid', 'Xanthurenate', '4,8-Dihydroxyquinaldic acid', '4,8-Dihydroxyquinaldinic acid', '8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid', '2-Quinolinecarboxylic acid, 4,8-dihydroxy-', 'NSC 401570', '4,8-Dihydroxy-2-quinolinecarboxylic acid', 'NSC401570', '58LAB1BG8J', 'QUINALDIC ACID, 4,8-DIHYDROXY-', 'CHEMBL312535', 'CHEBI:10072', 'NSC-401570', 'CCRIS 4429', '4,8-Dihydroxyquinoline-2-carboxylate', 'EINECS 200-410-1', 'UNII-58LAB1BG8J', 'BRN 0185954', 'Oxoxanthurenate', 'Xanthurate', '8-Hydroxykynurenate', '4-oxoxanthurenic acid', '8-hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid', 'Spectrum_000253', '4,8-Dihydroxyquinaldate', 'Xanthurenic acid, 96%', 'Spectrum2_000158', 'Spectrum3_000143', 'Spectrum4_000117', 'Spectrum5_001562', '4,8-dihydroxy-Quinaldate', '4,8-Dihydroxyquinaldinate', 'Quinaldic acid,8-dihydroxy-', 'Oprea1_107134', 'BSPBio_001846', 'KBioGR_000474', 'KBioSS_000733', '4,8-dihydroxy-Quinaldic acid', 'BIDD:GT0640', 'DivK1c_000262', 'SCHEMBL379760', 'SPECTRUM1500754', 'XANTHURENIC ACID [MI]', 'SPBio_000296', 'HMS500N04', 'KBio1_000262', 'KBio2_000733', 'KBio2_003301', 'KBio2_005869', 'KBio3_001046', 'DTXSID90207728', 'NINDS_000262', 'HMS1921G08', 'HMS3885N22', 'WLN: T66 BNJ CVQ EQ JQ', '4,8-dihydroxyquinoline-2-carboxylic', 'BDBM50113313', 'CCG-38363', 'HB0659', 'MFCD00006754', 's4774', '4,8-Dihydroxy-2-quinolinecarboxylate', 'AKOS003237896', 'AKOS015894330', '4,8-dihydroxyquinolinium-2-carboxylate', 'CS-W015382', 'HY-W014666', 'SB72014', 'SDCCGMLS-0066616.P001', '2-Quinolinecarboxylic acid,8-dihydroxy-', 'IDI1_000262', 'NCGC00094846-01', 'NCGC00094846-02', 'NCGC00094846-03', 'NCGC00094846-04', 'NCGC00094846-05', 'AS-56782', 'BP-10912', 'DB-053303', 'AM20061355', 'NS00014990', 'X0054', 'Quinoline-2-carboxylic acid, 4,8-dihydroxy-', 'C02470', 'X-1500', '4,8-Dihydroxy-quinoline-2-carboxylic acid anion', 'A832107', 'SR-05000002445', 'CU-01000012491-3', 'Q5961262', 'SR-05000002445-1', 'BRD-K07327532-001-03-6', '4,8-Dihydroxy-quinoline-2-carboxylic acid(Xanthurenate)', 'B5FF212D-76CB-4875-8A36-C67D8E69489C', 'Xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid', '4KL', '67283-71-0', 'C10H7NO4', 'FT-0631263', 'xanthurenic acid', 'Xanthurenic acid', '59-00-7']	205.037508	0.8862499999999998	positive	mcebio	pluskal_mce_1D3_E14_id
BIGABVPVCRHEES-NWPJSNQLSA-N	BIGABVPVCRHEES	CCC1=NC2CC3(C(=O)N(OC)c4ccccc43)C3CC1C2CO3	CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3	Humantenmine	"['Humantenmine', 'GELSENICINE', '82354-38-9', ""(1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one"", 'CHEMBL523429', 'HY-N4030', 'AKOS040750441', 'MS-24877', '1ST160553', 'CS-0024481', 'Humantenmine', 'Humantenmine', '82354-38-9']"	326.163043	2.05528	positive	mcebio	pluskal_mce_1D3_E14_id
SPOIYSFQOFYOFZ-BRDORRHWSA-N	SPOIYSFQOFYOFZ	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Glycohyodeoxycholic acid	['Glycohyodeoxycholic acid', '13042-33-6', '2-[[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid', 'Glycine, N-[(3alpha,5beta,6alpha)-3,6-dihydroxy-24-oxocholan-24-yl]-', 'CHEMBL271208', 'Glycine Hyodeoxycholate', 'GHDCA', 'Glycine, N-((3alpha,5beta,6alpha)-3,6-dihydroxy-24-oxocholan-24-yl)-', 'CHEBI:166732', 'AMY40652', 'BDBM50375585', 'AKOS030254647', 'MS-28151', 'HY-126995', 'CS-0109162', 'E80593', 'J-005807', 'N-(3alpha,6alpha-dihydroxy-5beta-cholan-24-oyl)-glycine', '[(4R)-4-[(1R,3AS,3BS,5S,5AR,7R,9AR,9BS,11AR)-5,7-DIHYDROXY-9A,11A-DIMETHYL-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-1-YL]PENTANAMIDO]ACETIC ACID', 'Glycohyodeoxycholic acid', 'Glycohyodeoxycholic acid', '13042-33-6']	449.314123	3.594100000000001	negative	mcebio	pluskal_mce_1D3_E14_id
XZIZUQSOFMLIIR-CQSZACIVSA-N	XZIZUQSOFMLIIR	c1ccc2c(c1)CCCC2Nc1nc2ccccc2[nH]1	c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1	NS-8593	['NS-8593', 'NS8593', '875755-39-8', 'STF2BZ33XF', 'UNII-STF2BZ33XF', 'N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-amine', 'CHEMBL510780', '1H-Benzimidazol-2-amine, N-((1R)-1,2,3,4-tetrahydro-1-naphthalenyl)-', 'N-((1R)-1,2,3,4-Tetrahydro-1-naphthalenyl)-1H-benzimidazol-2-amine', '(R)-N-(benzimidazol-2-yl)-1,2,3,4-tetrahydro-1-naphtylamine', 'GTPL2318', 'SCHEMBL3194298', 'DTXSID50469027', 'XZIZUQSOFMLIIR-CQSZACIVSA-N', '(R)-N-(Benzimidazol-2-yl)-1,2,3,4-tetrahydro-1-naphthylamine', 'BDBM50263331', 'NS 8593', 'SDCCGSBI-0633725.P001', 'NCGC00186011-01', 'NCGC00186011-04', 'Q27088072', '(1H-Benzoimidazol-2-yl)-(R)-1,2,3,4-tetrahydronaphthalen-1-ylamine', '(R)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-benzo[d]imidazol-2-amine', 'N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-1,3-benzodiazol-2-amine', '6RA', 'N-196', 'N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-amine.', '875755-24-1', 'NS8593 (hydrochloride)', 'NS8593 hydrochloride', 'N-[(1R)-1,2,3,4-Tetrahydro-1-naphthalenyl]-1H-Benzimidazol-2-amine hydrochloride', 'NS 8593 hydrochloride', 'NS8593 HCl', '(R)-N-(1,2,3,4-Tetrahydronaphthalen-1-yl)-1H-benzo[d]imidazol-2-amine hydrochloride', '875755-24-1 (NS8593 HCl).', 'NS8593?Hydrochloride', 'ns-8593 hcl', 'SCHEMBL21713186', 'DTXSID00746658', 'EX-A5293', 'Tox21_500517', 's6174', 'AKOS025293481', 'CCG-221821', 'LP00517', 'NCGC00261202-01', 'AC-36770', 'MS-24316', 'HY-110105', 'CS-0032958', 'F82195', 'NS8593 hydrochloride, >=98% (HPLC), powder', 'N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-amine;hydrochloride', 'NS-8593', 'NS8593 (hydrochloride)', '875755-24-1']	263.142248	3.1339500000000005	both	mcebio	pluskal_mce_1D3_E14_id
UBPYILGKFZZVDX-UHFFFAOYSA-N	UBPYILGKFZZVDX	COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1	COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1	Bosutinib	['Bosutinib', '380843-75-4', 'SKI-606', 'Bosutinib (SKI-606)', 'SKI 606', 'SKI606', 'BOSULIF', '4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile', '4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinoline-3-carbonitrile', '4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile', 'SK-606', 'Bosutinib (USAN)', 'Bosutinib [USAN]', 'UNII-5018V4AEZ0', 'CHEBI:39112', '5018V4AEZ0', '4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile', 'BOSUTINIB ISOMER 1', 'CHEMBL288441', '4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile', '4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinoline-3-carbonitrile', 'EC 700-455-1', 'SKI-606)', 'MFCD07367846', 'SK 606', 'BOSUTINIB (MART.)', 'BOSUTINIB [MART.]', '3-Quinolinecarbonitrile, 4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-', '3-QUINOLINECARBONITRILE, 4-((2,4-DICHLORO-5-METHOXYPHENYL)AMINO)-6-METHYL-1-PIPERAZINYL)PROPOXY)-', 'Bosutinib [USAN:INN]', 'NCGC00241107-01', 'bosutinibum', 'C26H29Cl2N5O3', 'WAY-173606', 'Bosutinib,SKI-606', 'BOSUTINIB [INN]', 'Bosutinib (SKI606)', 'BOSUTINIB [MI]', 'BOSUTINIB [VANDF]', 'PF-5208763', 'BOSUTINIB [WHO-DD]', 'MLS006011212', 'SCHEMBL158390', 'AMY266', 'BDBM4552', 'GTPL5710', 'Bosutinib, >=98% (HPLC)', 'DTXSID10861568', 'EX-A391', 'L01XE14', 'UBPYILGKFZZVDX-UHFFFAOYSA-N', 'BCPP000318', 'HMS2043A22', 'HMS3244A03', 'HMS3244A04', 'HMS3244B03', 'HMS3651C03', 'HMS3672K11', 'HMS3743E09', '2-PYRIDIN-2-YLETHYLACETATE', 'K00615a', 'BCP01782', 'HB1323', 'NSC765694', 'NSC799367', 'AKOS015902521', 'AC-2413', 'BCP9000446', 'CCG-208129', 'CS-0118', 'DB06616', 'NSC-765694', 'NSC-799367', 'PB30881', 'NCGC00241107-03', 'NCGC00241107-05', '4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile', '4-Anilinobenzo(g)quinoline-3-carbonitrile', 'AS-11064', 'HY-10158', 'SMR002530350', 'NS00002757', 'S1014', 'SKI606; SKI 606; SK-I606', 'SW220197-1', 'A25014', 'D03252', 'AB01565836_03', 'EN300-7565041', 'Q894611', 'SR-01000941572', 'J-519931', 'Q-200745', 'SR-01000941572-1', 'BRD-K99964838-001-01-0', 'BRD-K99964838-001-06-9', 'Z2216885221', '4-(2,4-Dichloro-5-methoxy-phenylamino)-6-methoxy-7-[3-(4-methyl-piperazin-1-yl)propoxy]quinoline-3-carbonitrile', 'SKI-606;4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile', 'Bosutinib (as monohydrate)', 'Bosutinib - SKI-606', 'FT-0656231', 'Bosutinib', 'Bosutinib', '380843-75-4']	529.164745	2.5588000000000006	both	mcebio	pluskal_mce_1D3_E14_id
PMMYEEVYMWASQN-IMJSIDKUSA-N	PMMYEEVYMWASQN	O=C(O)C1CC(O)CN1	O=C(O)[C@@H]1C[C@H](O)CN1	cis-4-Hydroxy-L-proline	['cis-4-Hydroxy-L-proline', '618-27-9', '(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid', 'L-Proline, 4-hydroxy-, (4S)-', 'cis-4-hydroxyproline', '(4S)-4-hydroxy-L-proline', 'L-cis-4-hydroxyproline', 'allo-4-Hydroxy-L-proline', 'L-allo-hydroxyproline', 'H-CIS-HYP-OH', 'L-Allohydroxyproline', 'cis-Hydroxyproline', '4-cis-L-hydroxyproline', 'CIS-L-4-HYDROXYPROLINE', 'allo-4-Hydroxyproline', '4-hydroxyproline', 'CHEMBL1233477', 'CHEBI:28397', '43V78B6A3B', 'L-Proline, 4-hydroxy-, cis-', 'cis-4-Hydroxypyrrolidine-2-carboxylic acid', 'L-Proline, allo-hydroxy-', '(2S,4S)-4-hydroxy-2-pyrrolidinecarboxylic acid', 'rel-(2S,4S)-4-Hydroxypyrrolidine-2-carboxylic acid', 'Proline, 4-allo-hydroxy-, L-', 'MFCD21608679', 'NSC 206274', 'allo-hydroxy-L-Proline', '81666-01-5', 'Hydroxyproline, cis-', 'Hydroxyproline cis-form', 'UNII-43V78B6A3B', 'MFCD00064320', 'NSC-206274', 'EINECS 210-542-1', '(4s)-hydroxyproline', 'L-CIS-HYDROXYPROLINE', 'SCHEMBL19307', 'DTXSID20883473', '4-HYDROXYPROLINE CIS-(-)-', 'BDBM50357209', 'HYDROXYPROLINE CIS-FORM [MI]', 'AKOS016015787', 'AC-2250', 'AC-3101', 'CS-W009077', 'AM808165', 'AS-15085', 'HY-40136', 'A8558', 'CS-0526875', 'H1169', 'NS00079458', 'EN300-66089', 'C01015', 'Q-200862', 'cis-4-Hydroxy-L-proline, collagen synthesis inhibitor', 'Q27103674', 'cis-4-Hydroxy-L-proline, Vetec(TM) reagent grade, 98%', 'F8880-8952', 'Hydroxy-L-Proline [Allo]', 'ACT02235', '(2S,4S)-(-)-4-HYDROXY-2-PYRROLINECARBOXYLIC ACID', 'cis-4-Hydroxy-L-proline', 'cis-4-Hydroxy-L-proline', '618-27-9']	131.058243	-1.2062	missing	mcebio	pluskal_mce_1D3_E14_id
NFHSJYKXENYICE-UHFFFAOYSA-N	NFHSJYKXENYICE	O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c-2cccc1F)N1CCOCC1	O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c-2cccc1F)N1CCOCC1	MSC2360844	['MSC2360844', '1305267-37-1', 'IOA244', 'IOA-244', 'roginolisib', 'MSC-2360844', '6K8FC2TF54', '[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone', '(6-Fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-C)pyrazol-3-yl)-4-morpholinylmethanone', '[6-Fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinylmethanone', '6-Fluoro-1-(4-((morpholin-4-yl)methyl)phenyl)-3-(morpholine-4-carbonyl)-1H,4H-5lambda6-thiochromeno(4,3-C)pyrazole-5,5-dione', '6-fluoro-1-{4-[(morpholin-4-yl)methyl]phenyl}-3-(morpholine-4-carbonyl)-1H,4H-5lambda6-thiochromeno[4,3-c]pyrazole-5,5-dione', 'Methanone, (6-fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-C)pyrazol-3-yl)-4-morpholinyl-', 'Methanone, [6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinyl-', 'roginolisib [INN]', 'Ioa 244', 'UNII-6K8FC2TF54', 'SCHEMBL12849', 'CHEMBL3683575', 'IOA 244 [WHO-DD]', 'IOA-244 [WHO-DD]', 'GTPL12487', 'BDBM169989', 'EX-A7793', 'compound 339 [US9073940]', 'NSC827886', 'AKOS040733785', 'NSC-827886', 'compound 1 [WO2022207646A1]', 'MS-29748', 'HY-135827', 'CS-0114316', 'G17512', 'US9073940, 339', '1621688-31-0', 'MSC2360844 (hemifumarate)', 'MSC2360844', 'MSC2360844 (hemifumarate)', '1621688-31-0']	526.168619	1.4281299999999997	positive	mcebio	pluskal_mce_1D3_E15_id
GFFGJBXGBJISGV-UHFFFAOYSA-N	GFFGJBXGBJISGV	Nc1c2[nH]cnc2ncn1	Nc1c2[nH]cnc2ncn1	adenine	['adenine', '73-24-5', '6-Aminopurine', '1H-Purin-6-amine', '9H-Purin-6-amine', '7H-Purin-6-amine', 'Vitamin B4', 'Adenin', 'Adeninimine', 'Leuco-4', '6-Amino-1H-purine', '6-Amino-3H-purine', '6-Amino-7H-purine', '6-Amino-9H-purine', '1,6-Dihydro-6-iminopurine', '3,6-Dihydro-6-iminopurine', 'Purine, 6-amino-', 'USAF CB-18', '1H-Purine, 6-amino', 'Adenine [JAN]', 'ADE', '9H-Purine, 1,6-dihydro-6-imino-', '3H-Purin-6(7H)-imine', 'NSC 14666', 'CCRIS 2556', 'CHEBI:16708', '1H-Purine-6-amine', 'AI3-50679', 'NSC-14666', 'EINECS 200-796-1', 'MFCD00041790', '7H-Purin-6-amine (9CI)', 'UNII-JAC85A2161', '9H-Purine-6-amine', '9H-purin-6-ylamine', '134434-48-3', '66224-66-6', '71660-29-2', 'DTXSID6022557', 'Adenine [USP:JAN]', 'JAC85A2161', '1H-Purine, 6-amino-', '6H-Purin-6-imine, 3,9-dihydro-, (Z)- (9CI)', 'CHEMBL226345', 'DTXCID502557', '134434-49-4', '134454-76-5', '6,7-dihydro-3H-purin-6-imine', 'NSC14666', '6H-Purin-6-imine, 1,7-dihydro-, (Z)- (9CI)', '6H-Purin-6-imine, 1,9-dihydro-, (E)- (9CI)', '6H-Purin-6-imine, 3,7-dihydro-, (Z)- (9CI)', '(Z)-3,9-Dihydro-6H-purin-6-imine', '134461-75-9', 'Adenine (USP:JAN)', 'NCGC00094856-01', 'Pedatisectine B', 'ADENINE (MART.)', 'ADENINE [MART.]', 'ADENINE (USP-RS)', 'ADENINE [USP-RS]', 'Adenine; 7H-purin-6-amine', 'Vitamin B 4', 'ADENINE (EP MONOGRAPH)', 'ADENINE (USP IMPURITY)', 'ADENINE [EP MONOGRAPH]', 'ADENINE [USP IMPURITY]', '4, Vitamin B', 'B 4, Vitamin', 'ADENINE (USP MONOGRAPH)', 'ADENINE [USP MONOGRAPH]', 'Adenine, United States Pharmacopeia (USP) Reference Standard', 'adenine-ring', 'CAS-73-24-5', 'Leucon (TN)', 'Adenine (8CI)', 'Adenine (JAN/USP)', 'SR-05000001754', '6-Aminopurine (Adenine)', '1H-purin-6(9H)-imine', '1H-Purin-6-amine (9CI)', '3H-Purin-6-amine (9CI)', '3h-adenine', '6-amino purine', '6-amino-Purine', 'purin-6-amine', '1jys', '1nli', '1wei', '2pqj', '3kpv', '[3H]adenine', 'Adenine, 1', 'Adenine,(S)', 'Adenine1546', '7H-purin-6-ylamine', '71660-30-5', '(S)-Norfluoxetine-d5', '9H-Purin-6-yl-amin', 'Spectrum_001106', '2p8n', 'starbld0001134', '9H-Purin-6-yl-amine', 'ADENINE [VANDF]', 'SpecPlus_000535', 'ADENINE [INCI]', 'Adenine, >=99%', '9H-Purin-6-amine #', 'ADENINE [MI]', 'Spectrum2_000583', 'Spectrum3_000616', 'Spectrum4_001891', 'Spectrum5_000542', 'ADENINE [WHO-DD]', '6-Aminopurine;Vitamin B4', 'bmse000060', 'bmse000861', 'bmse000995', 'Epitope ID:140097', 'Adenine, cell culture grade', 'SCHEMBL8110', 'Oprea1_057274', 'US9138393, Adenine', 'US9144538, Adenine', 'BSPBio_002152', 'KBioGR_002447', 'KBioGR_002562', 'KBioSS_001586', 'KBioSS_002571', 'MLS001066342', 'DivK1c_006631', 'SPECTRUM1500807', 'SPBio_000426', 'GTPL4788', '9H-Purine,6-dihydro-6-imino-', 'BDBM33218', 'KBio1_001575', 'KBio2_001586', 'KBio2_002562', 'KBio2_004154', 'KBio2_005130', 'KBio2_006722', 'KBio2_007698', 'KBio3_001652', 'KBio3_003040', '1,9-Dihydro-6H-purin-6-imine', 'Adenine 100 microg/mL in Water', 'cMAP_000085', '7H-Purin-6-amine, min. 95%', 'BCPP000433', 'BDBM181146', 'HMS1921I14', 'HMS2092K20', 'HMS2269I04', 'Pharmakon1600-01500807', 'BCP02865', 'HY-B0152', 'VCA70030', 'Tox21_111348', 'Tox21_302108', 'BDBM50582699', 'CCG-38506', 'NSC757793', 's1981', 'WLN: T56 BM DN FN HNJ IZ', 'AKOS000118903', 'AKOS005171607', 'Tox21_111348_1', 'AC-2028', 'AM83908', 'BCP9000233', 'CS-1984', 'DB00173', 'NSC-757793', 'SDCCGMLS-0066584.P001', 'NCGC00094856-02', 'NCGC00094856-03', 'NCGC00094856-05', 'NCGC00255120-01', 'AS-11841', 'BL008313', 'NCI60_000998', 'SMR000471871', 'ADENOSINE IMPURITY A [EP IMPURITY]', 'SBI-0052324.P002', 'Adenine, Vetec(TM) reagent grade, >=99%', 'A0149', 'NS00010868', 'EN300-21472', 'Adenine, suitable for cell culture, BioReagent', 'C00147', 'D00034', 'P50008', 'Q15277', 'Z-1043', 'AB00052833-18', 'AB00052833-19', 'AB00052833_20', 'AB00052833_22', 'AB00052833_23', 'AB00052833_24', 'A935233', 'Q-200595', 'SR-05000001754-1', 'SR-05000001754-2', 'W-106856', 'Adenine, BioReagent, plant cell culture tested, >=99%', 'Adenine, European Pharmacopoeia (EP) Reference Standard', 'F0001-1848', 'Z104498572', '6379C0E0-C1BB-4087-96C5-1DE281B8EA4C', 'Adenine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10', 'ALBB-005925', 'Adenine-[15N2]', 'Adenine-[8-13C]', 'BBL007925', 'STK387542', '1217770-71-2', 'DB-013503', 'FT-0620943', 'FT-0656198', '6-Aminopurine; Vitamin B4', 'adenine', 'Adenine', '73-24-5']	135.054495	-0.8739300000000005	both	mcebio	pluskal_mce_1D3_E15_id
WNFXUXZJJKTDOZ-OAHLLOKOSA-N	WNFXUXZJJKTDOZ	CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	Acetylshikonin	['Acetylshikonin', '24502-78-1', '(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate', 'Shikonin, acetyl', '[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate', 'SCHEMBL219826', 'DTXSID901317360', 'HY-N2181', 'MFCD00143538', 's9257', 'AKOS015965847', 'CCG-267808', 'AC-20169', 'AC-35023', 'CS-0019489', 'Q-100314', '1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-pentenyl acetate #', 'acetyl shikonin', 'FT-0621835', 'Acetylshikonin', 'Acetylshikonin', '24502-78-1']	330.110338	1.6569599999999998	missing	mcebio	pluskal_mce_1D3_E15_id
PAJMKGZZBBTTOY-ZFORQUDYSA-N	PAJMKGZZBBTTOY	CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21	CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3	Treprostinil	['Treprostinil', '81846-19-7', 'Remodulin', 'Uniprost', 'Rumodolin', 'Tyvaso', 'LRX-15', 'UT-15', '15AU81', 'Orenitram', 'treprostinilo', 'treprostinilum', 'Treprostinil free acid', 'LRX 15', 'Tresprostinil', 'Trevyent', 'CHEBI:50861', 'Tyvaso dpi', 'UNII-RUM6K67ESG', 'RUM6K67ESG', '15-AU-81', 'L-606', '2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetic acid', 'LRX -15', '81846-19-7 (free acid)', '((1R,2R,3aS,9aS)-2-hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cylopent(b)naphthalen-5-yl)oxy)acetate', '2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid', 'L606', 'TREPROSTINIL (MART.)', 'TREPROSTINIL [MART.]', 'Treprostinil [USAN:INN]', 'Remodulin (TN)', '2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid', 'Acetic acid, ((2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-(3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, (1R-(1alpha(S*),2beta,3aalpha,9aalpha))-', 'ACETIC ACID,(((1R,2R,3AS,9AS)-2,3,3A,4,9,9A-HEXAHYDRO-2-HYDROXY-1-((3S)-3-HYDROXYOCTYL)-1H-BENZ(F)INDEN-5-YL)OXY)-', 'U 62840', '[(1R,2R,3aS,9aS)-2-Hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cylopent[b]naphthalen-5-yl]oxy]acetate', 'U-62,840', 'TREPROSTINIL [MI]', 'TREPROSTINIL [INN]', 'TREPROSTINIL [JAN]', 'TREPROSTINIL [USAN]', 'TREPROSTINIL [VANDF]', 'Treprostinil pound>>UT-15', 'TREPROSTINIL [WHO-DD]', '15AU', 'GTPL5820', 'SCHEMBL4349618', 'Treprostinil (JAN/USAN/INN)', 'CHEMBL1237119', 'B01AC21', 'DTXSID901021654', 'HMS3648G07', 'TREPROSTINIL [ORANGE BOOK]', 'AMY22230', 'BCP10253', 'EX-A1414', 'BDBM50594971', 'MFCD00888847', 'TREPROSTINIL PHOSPHATE [USAN]', 'AKOS027470173', 'CS-7872', 'DB00374', 'NCGC00343944-03', '({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid', '2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]acetic Acid', 'AC-30207', 'AS-56364', '1ST163641', 'HY-100441', 'NS00006899', 'D06213', 'EN300-19768672', 'SR-01000946210', 'Q3495231', 'SR-01000946210-1', 'BRD-K19706299-001-01-4', '(((1R,2R,3aS,9aS)-2-Hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta(b)naphthalen-5-yl)oxy)acetic  acid', '[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-[(S)-3-hydroxyoctyl]-1H-benzo[f]indene-5-yl]oxy]acetic acid', '[[(1R,2R,3aS,9aS)-2,3,4,9,9a-Hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]acetic acid', '2-((1r,2r,3as,9as)-2-hydroxy-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalen-5-yloxy)acetic acid', '2-[[(1R,2R,3aS,9aS)-2,3,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]-acetic acid', '2-[[(2R,3R,3aS,9aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-8-yl]oxy]acetic acid', 'Acetic acid, (((1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-', '289480-64-4', 'Treprostinil', 'Treprostinil', '81846-19-7']	390.240624	3.011370000000001	both	mcebio	pluskal_mce_1D3_E15_id
YFEOVRCUSPPGFZ-UHFFFAOYSA-N	YFEOVRCUSPPGFZ	COCc1c(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)c(C)cc2C)nc(C(F)(F)F)[nH]1	COCc1c(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)c(C)cc2C)nc(C(F)(F)F)[nH]1	TVB-3664	['TVB-3664', '2097262-58-1', '4-[1-[5-[5-(methoxymethyl)-2-(trifluoromethyl)-1H-imidazol-4-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile', '4-(1-{5-[5-(methoxymethyl)-2-(trifluoromethyl)-1H-imidazol-4-yl]-2,4-dimethylbenzoyl}azetidin-3-yl)benzonitrile', '4-(1-(5-(4-(methoxymethyl)-2-(trifluoromethyl)-1H-imidazol-5-yl)-2,4-dimethylbenzoyl)azetidin-3-yl)benzonitrile', 'SCHEMBL18821649', 'YFEOVRCUSPPGFZ-UHFFFAOYSA-N', 'BCP32098', 'EX-A3295', 's8563', 'AKOS040742790', 'TVB 3664; TVB3664', 'MS-28643', 'CID 129101638', 'HY-120062', 'CS-0069413', 'G16713', 'TVB-3664', 'TVB-3664', '2097262-58-1']	468.177311	4.207030000000003	missing	mcebio	pluskal_mce_1D3_E15_id
KHJFBUUFMUBONL-UHFFFAOYSA-N	KHJFBUUFMUBONL	O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12	O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12	XE991	['XE991', 'XE-991', '10,10-bis(pyridin-4-ylmethyl)anthracen-9-one', '122955-42-4', 'XE 991', 'CHEBI:35046', 'LS-190926', 'Tocris-2000', '10,10-bis(4-pyridinylmethyl)-9(10H)-anthracenone', '9(10H)-Anthracenone, 10,10-bis(4-pyridinylmethyl)-', 'CHEMBL342375', 'NCGC00025339-01', 'GTPL2596', 'SCHEMBL2761225', 'KHJFBUUFMUBONL-UHFFFAOYSA-N', 'BDBM50529215', 'HY-108577A', 'DR 960418', 'XE-991, >=98% (HPLC)', 'CS-0084011', '10,10-bis(pyridin-4-ylmethyl)anthracen-9(10H)-one', 'BRD-K42748308-300-01-2', 'Q27089244', '122955-13-9', 'XE 991 dihydrochloride', 'XE991Dihydrochloride', 'XE991 Dihydrochloride', '10,10-BIS(4-PYRIDINYLMETHYL)-9(10H)-ANTHRACENONE DIHYDROCHLORIDE', 'XE991 HCl', '10,10-bis(pyridin-4-ylmethyl)anthracen-9-one;dihydrochloride', '10,10-bis(pyridin-4-ylmethyl)anthracen-9(10H)-one dihydrochloride', 'xe-991 dihydrochloride', 'C26H20N2O.2HCl', 'XE-991 2HCl', 'DTXSID60662764', 'XEA95513', 'HB1090', 's2967', 'AKOS024456903', 'BS-51971', 'DA-20895', 'HY-108577', 'CS-0029210', 'FT-0723674', 'E77156', 'SR-01000597960', 'J-004876', 'SR-01000597960-1', '10,10-Bis[(pyridin-4-yl)methyl]anthracen-9(10H)-one--hydrogen chloride (1/2)', 'XE991', 'XE 991 dihydrochloride', '122955-13-9']	376.157563	4.464240000000004	positive	mcebio	pluskal_mce_1D3_E15_id
FBVFZWUMDDXLLG-HDICACEKSA-N	FBVFZWUMDDXLLG	O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1	O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1	Perospirone	['Perospirone', '150915-41-6', 'Lullan', 'Perospirone [INN]', 'N303OK87DT', '(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione', 'cis-N-(4-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)butyl)-1,2-cyclohexanedicarboximide', 'Perospirine', '(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione', '(3aS,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione', '1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-, (3aR,7aS)-rel-', 'SM-9018 (free base)', 'NCGC00164567-01', 'UNII-N303OK87DT', 'Lullan (Japan)', 'Perospirone Free Base', 'PEROSPIRONE [MI]', 'PEROSPIRONE [WHO-DD]', 'SCHEMBL120579', 'GTPL7556', 'CHEMBL1472975', 'DTXSID2048163', 'CHEBI:94777', 'HY-B0731A', 'HMS3715H10', 's5185', 'AKOS025311209', 'CCG-221234', 'DB08922', 'MRF-0000147', 'AS-14845', 'DB-289872', 'CS-0019906', 'NS00071002', 'G12739', 'AB00698486-07', 'A809087', 'J-008757', 'Q6590349', 'cis-N-[4-[4-(1,2-benzisothiazole-3-yl)-1-piperazinyl]butyl]cyclohexane-1,2-dicarboximide', '(3aR,7aS)-2-(4-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)butyl)hexahydro-1H-isoindole-1,3(2H)-dione', '(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;Perospirone', '1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-, cis-', '129273-38-7', 'Perospirone', 'Perospirone', '150915-41-6']	426.208947	2.5646700000000013	positive	mcebio	pluskal_mce_1D3_E15_id
QTANTQQOYSUMLC-UHFFFAOYSA-O	QTANTQQOYSUMLC	CC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1	CC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1	Ethidium	"['Ethidium', 'homidium', 'Novidium', 'Ethidium cation', '3546-21-2', 'Babidium', 'Homidium cation', 'Homidium ion', '3,8-Diamino-5-ethyl-6-phenylphenanthridinium', '5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine', 'CHEBI:42478', 'EN464416SI', 'RD-1572', 'AB00053825_07', 'CHEMBL284328', 'Bromide, Ethidium', 'NSC84423', 'NSC522843', '5-ethyl-6-phenyl-phenanthridin-5-ium-3,8-diamine', 'Phenanthridinium, 3,8-diamino-5-ethyl-6-phenyl-', 'BRN 3627183', 'UNII-EN464416SI', 'Spectrum_001500', 'HOMIDIUM [MI]', 'Spectrum2_001587', 'Spectrum4_000198', 'Spectrum5_001263', 'UPCMLD-DP076', '2,7-diamino-9-phenyl-10-ethylphenanthridinium', 'NCIMech_000529', 'cid_3624', 'Piperine & Ethidium bromide', 'NCIOpen2_009324', 'Reserpine & Ethidium bromide', 'SCHEMBL27609', 'KBioGR_000775', 'KBioSS_001980', '5-22-11-00352 (Beilstein Handbook Reference)', 'CHEMBL48166', 'DivK1c_000940', 'SPBio_001554', 'GTPL4569', 'DTXSID9048487', 'UPCMLD-DP076:001', 'KBio1_000940', 'KBio2_001980', 'KBio2_004548', 'KBio2_007116', 'NINDS_000940', 'BDBM200295', 'BDBM50105463', 'CCG-35561', 'IDI1_000940', 'NCGC00091387-03', 'NCGC00091387-04', 'NCGC00091387-05', 'NCGC00091387-06', 'NCI60_002180', 'NCI60_041857', 'SBI-0051843.P002', 'NS00015346', '3,8-diamino-5-ethyl-6-phenylphenanthridin-5-ium', '2,7-DIAMINO-10-ETHYL-9-PHENYLPHENANTHRIDINIUM', 'Q27077234', '1239-45-8', 'Ethidium (bromide)', 'ETHIDIUM BROMIDE', 'Homidium bromide', 'Dromilac', 'EtBr', '3,8-Diamino-5-ethyl-6-phenylphenanthridinium bromide', 'Ethydium bromide', '3,8-Diamino-5-ethyl-6-phenylphenanthridin-5-ium bromide', '2,7-Diamino-10-ethyl-9-phenylphenanthridinium bromide', '2,7-Diamino-9-phenyl-10-ethylphenanthridinium bromide', 'Phenanthridinium, 3,8-diamino-5-ethyl-6-phenyl-, bromide', 'MFCD00011724', '2,7-Diamino-9-phenylphenanthridine ethobromide', 'NSC-268986', 'MLS002702536', '059NUO2Z1L', '5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;bromide', 'CHEBI:4883', 'DTXSID8025258', 'Phenanthridinium, 3,8-diamino-5-ethyl-6-phenyl-, bromide (1:1)', 'NSC268986', 'NCGC00091387-01', 'NCGC00095070-01', 'DTXCID605258', 'Homidii bromidum', ""Bromure d'homidium"", 'Bromuro de homidio', 'C21H20BrN3', 'Homidium bromide [INN:BAN]', 'CAS-1239-45-8', 'Homidii bromidum [INN-Latin]', 'CCRIS 1017', 'HSDB 7297', ""Bromure d'homidium [INN-French]"", 'Bromuro de homidio [INN-Spanish]', 'EINECS 214-984-6', '2,7-Diamino-9-Phenyl-10-Ethylphenanthridiniumbromide', 'NSC 268986', 'RD 1572', 'ethidiumbromide', 'UNII-059NUO2Z1L', '3,8-Diamino-1-ethyl-6-phenylphenantridinium bromide', 'AI3-62997', 'Ethidium bromide, 98%', 'SCHEMBL20520', 'HOMIDIUM BROMIDE [MI]', 'SPECTRUM1503806', 'HOMIDIUM BROMIDE [INN]', 'Ethidium bromide, >=95.0%', 'SCHEMBL1505620', 'HOMIDIUM BROMIDE [HSDB]', 'HMS502O22', 'HOMIDIUM BROMIDE [MART.]', 'HMS1922I08', 'HMS3868D03', 'Pharmakon1600-01503806', 'Ethidium bromide, ~95% (HPLC)', 'HY-D0021', 'Tox21_111123', 'Tox21_111410', 'Tox21_202511', 'CCG-39365', 'HB9326', 'NSC758630', 'AKOS015904050', 'Tox21_111410_1', 'AM84361', 'Ethidium bromide, electrophoresis grade', 'NSC-758630', 'Ethidium bromide, for biochemistry, 98%', 'NCGC00091387-08', 'NCGC00095070-02', 'NCGC00260060-01', 'AS-79030', 'SMR001566146', 'DB-062201', 'CS-0009917', 'E0370', 'E1363', 'Ethidium Bromide solution, 10mg/mL in H2O', 'FT-0614786', 'E-4000', 'F16485', 'Ethidium bromide, Vetec(TM) reagent grade, 95%', 'SR-01000872761', '3,8-Diamino-5-Ethyl-6-Phenylphenanthridium Bromide', 'SR-01000872761-1', 'Ethidium bromide, for fluorescence, >=95.0% (HPLC)', 'Phenanthridinium,8-diamino-5-ethyl-6-phenyl-, bromide', 'WLN: T B666 HKJ EJ H2 IR& LZ &E &9/26', 'Ethidium bromide, ~10 mg/tablet ethidium bromide, tablet', 'Ethidium bromide, BioReagent, for molecular biology, powder', 'J Mol Biol 13: 269 (1965); 27: 87 (1967)', 'Ethidium Bromide (0.5mg/mL in Water) (in Dropper Bottle) [for Electrophoresis]', 'EtBr; Homidium (bromide)', 'Ethidium', 'Ethidium (bromide)', '1239-45-8']"	314.165174	2.1337200000000003	missing	mcebio	pluskal_mce_1D3_E15_id
XNBNKCLBGTWWSD-UHFFFAOYSA-N	XNBNKCLBGTWWSD	CC1=C(CCC(=O)O)c2cc3nc(cc4c(C)c(CCC(=O)O)c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)[nH]4)C(CCC(=O)O)=C3C	CC1=C(CCC(=O)O)c2cc3nc(cc4c(C)c(CCC(=O)O)c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)[nH]4)C(CCC(=O)O)=C3C	Coproporphyrin III	"['Coproporphyrin III', '14643-66-4', 'Zincphyrin', 'COPROPORPHYRIN III DIHYDROCHLORIDE', '21H,23H-Porphine-2,7,12,18-tetrapropanoic acid, 3,8,13,17-tetramethyl-', '3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid', '3,8,13,17-Tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid', 'Zinc coproporphyrin III', '3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid', 'Koproporphyrin', 'CoproporphyrinIII', 'Koproporphyrin III', 'ETX4TFE9GJ', 'Coproporphyrin III tetrasodium', 'SCHEMBL498526', 'SCHEMBL3765609', 'SCHEMBL21940536', 'CHEBI:27609', 'DTXSID20864520', 'DTXSID50904307', 'JWFCYWSMNRLXLX-UJJXFSCMSA-N', 'XNBNKCLBGTWWSD-UHFFFAOYSA-N', 'COPROPORPHYRINIIIDIHYDROCHLORIDE', 'AKOS037647184', 'AS-72746', 'C05770', 'Q27103223', ""3,3',3'',3'''-(3,8,13,17-Tetramethylporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid"", '3-[(5Z,10Z,14Z,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid', '3-[10,15,20-tris(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1(3),?.1?,(1)(1).1(1)(3),(1)?]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-4-yl]propanoic acid', '3-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1(3),?.1?,(1)(1).1(1)(3),(1)?]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid', '3,8,13,17-Tetramethyl-21H,23H-porphyrin-2,7,12,18-tetrapropanoic acid', 'Coproporphyrin III', 'Coproporphyrin III', '14643-66-4']"	654.268964	5.262520000000003	missing	mcebio	pluskal_mce_1D3_E15_id
VCKUSRYTPJJLNI-AWEZNQCLSA-N	VCKUSRYTPJJLNI	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc2c1	(S)-Terazosin	['(S)-Terazosin', '109351-33-9', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone', '(S)-(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(tetrahydrofuran-2-yl)methanone', 'NCGC00016903-01', 'MLS001165675', 'BIDD:GT0682', 'SCHEMBL5424458', 'CHEMBL1554413', 'HY-B0371D', 'HMS2233L04', 'AKOS040737253', '[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone', 'MS-26410', 'SMR000550495', 'CAS-63590-64-7', 'CS-0096555', 'G17248', 'EN300-7438962', 'A834431', '[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(2S)-2-oxolanyl]methanone', '6,7-dimethoxy-2-{4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl}quinazolin-4-amine', '(S)-Terazosin', '(S)-Terazosin', '109351-33-9']	387.190654	-1.0576599999999967	positive	mcebio	pluskal_mce_1D3_E15_id
HPHUVLMMVZITSG-LURJTMIESA-N	HPHUVLMMVZITSG	CCC(C(N)=O)N1CCCC1=O	CC[C@@H](C(N)=O)N1CCCC1=O	Levetiracetam	['Levetiracetam', '102767-28-2', 'Keppra', '(S)-2-(2-Oxopyrrolidin-1-yl)butanamide', 'Keppra XR', '(2S)-2-(2-oxopyrrolidin-1-yl)butanamide', 'ucb L059', 'UCB-L 059', 'matever', 'Levetiracetame', 'Levetiracetamum', 'Levroxa', 'Spritam', 'UCB-L059', 'Elepsia', 'Levipil', '(S)-alpha-Ethyl-2-oxo-1-pyrrolidineacetamide', 'Levetiracetam sun', 'Elepsia XR', 'Levetiracetam teva', '(S)-Levetiracetam', 'Levetiracetam accord', 'SIB-S1', 'Levetiracetam actavis', 'Levetiracetam hospira', 'Levesam 500', 'Levetiracetamum [INN-Latin]', '(-)-(S)-alpha-Ethyl-2-oxo-1-pyrrolidineacetamide', 'UCB-22059', 'E Keppra', 'UCB 22059', '1-Pyrrolidineacetamide, alpha-ethyl-2-oxo-, (alphaS)-', 'Levetiracetam [INN]', 'NSC-760119', 'CHEBI:6437', 'Levetiracetam In Sodium Chloride', 'UNII-44YRR34555', 'HSDB 7528', 'AGB-101', 'N03AX14', 'MFCD03265610', '44YRR34555', 'LEVETIRACETAM RATIOPHARM', 'DTXSID9023207', 'LEVETIRACETAM ACTAVIS GROUP', 'Levetiracetam-d3 (contains d0)', '(S)-(-)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide', '1-Pyrrolidineacetamide, alpha-ethyl-2-oxo-, (S)-', 'Levetiracetam [USAN:USP:INN:BAN]', 'NSC 760119', 'etiracetam, S-isomer', 'Levetiracetamum (INN-Latin)', 'LEVETIRACETAM (MART.)', 'LEVETIRACETAM [MART.]', 'LEVETIRACETAM (USP-RS)', 'LEVETIRACETAM [USP-RS]', 'Leviteracetam', 'Torleva', 'LEVETIRACETAM (EP IMPURITY)', 'LEVETIRACETAM [EP IMPURITY]', 'LEVETIRACETAM (EP MONOGRAPH)', 'LEVETIRACETAM (USP IMPURITY)', 'LEVETIRACETAM [EP MONOGRAPH]', 'LEVETIRACETAM [USP IMPURITY]', 'Levetiracetam (USAN:USP:INN:BAN)', 'LEVETIRACETAM (USP MONOGRAPH)', 'LEVETIRACETAM [USP MONOGRAPH]', 'SMR000466303', 'S-isomer Etiracetam', 'Keppra (TN)', 'Etiracetam, S isomer', 'Etiracetam levo-isomer', 'SR-01000759400', 'Roweepra', 'LevetiracetamER', 'KeppraXR', 'Levetiracetam ER', 'E keppra (TN)', 'LEVERTIRACETAM', 'Levetiracetam- Bio-X', 'Levetiracetam Injection', 'etiracetam|levetiracetam', '(S)-2-(2-Oxo-1-pyrrolidinyl)butyramide', 'LevetiracetamLevetiracetam', 'L-059', 'LEVETIRACETAM [MI]', 'LEVETIRACETAM [JAN]', '2(S)-(2-OXOPYRROLIDIN-1-YL)BUTYRAMIDE', 'LevetiracetamExtended-release', 'CHEMBL1286', 'LEVETIRACETAM [HSDB]', 'LEVETIRACETAM [USAN]', 'LEVETIRACETAM [VANDF]', 'MLS000759403', 'MLS001424069', 'MLS006010215', 'BIDD:GT0242', 'Levetiracetam Extended Release', 'SCHEMBL118843', 'LEVETIRACETAM [WHO-DD]', 'DTXCID503207', 'ELEPSIA XR 1000 MG', 'ELEPSIA XR 1500 MG', 'GTPL6826', 'Levetiracetam (JAN/USP/INN)', 'LEVETIRACETAM [EMA EPAR]', 'HPHUVLMMVZITSG-LURJTMIESA-N', 'Levetiracetam, >=98% (HPLC)', 'Levetiracetam, analytical standard', 'HMS2051D07', 'HMS2089L20', 'HMS2235I18', 'HMS3262H11', 'HMS3713P16', 'HMS3884O11', 'Levetiracetam, 1mg/ml in Methanol', 'Pharmakon1600-01502265', 'LEVETIRACETAM [ORANGE BOOK]', 'BCP11856', 'HY-B0106', 'Tox21_500835', 'BDBM50422542', 'NSC760119', 's1356', 'Levetiracetam 1.0 mg/ml in Methanol', 'AKOS015841981', 'AC-1479', 'CCG-100928', 'CS-1854', 'DB01202', 'KS-1176', 'LP00835', 'NC00178', 'SDCCGSBI-0633760.P001', '(2S)-(2-Oxopyrrolidin-1-yl)butyramide', 'NCGC00186028-01', 'NCGC00186028-13', 'NCGC00261520-01', '(S)-2-(2-oxopyrrolidin-1-yl)butyramide', 'BL164623', '(s)-2-(2-oxopyrrolidin-1-yl) butyramide', '(2S)-2-(2-Oxopyrrolidine-1-yl)butyramide', 'AM20070676', 'L0234', 'SW197558-3', 'C07841', 'D00709', 'EN300-244575', 'AB00639945-06', 'AB00639945_07', 'AB00639945_08', '1-Pyrrolidineacetamide, Alpha-ethyl-2-oxo-,(S)-', 'A800616', '(S)-2-(2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE', 'Q-201292', 'SR-01000759400-4', 'SR-01000759400-5', '(2S)-2-(2-oxopyrrolidin-1-yl)butanamide;Levetiracetam', 'Z1255435426', '(ALPHAS)-ALPHA-ETHYL-2-OXO-1-PYRROLIDINEACETAMIDE', '(-)-(S)-.ALPHA.-ETHYL-2-OXO-1-PYRROLIDINEACETAMIDE', '1-Pyrrolidineacetamide, .alpha.-ethyl-2-oxo-, (.alpha.S)-', 'Levetiracetam, European Pharmacopoeia (EP) Reference Standard', 'Levetiracetam, United States Pharmacopeia (USP) Reference Standard', '(-)-(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide (2S)-2-(2-Oxo-pyrrolidin-1-yl)butanamide', 'Levitiracetam, Pharmaceutical Secondary Standard; Certified Reference Material', 'ACT02712', 'ALBB-027275', 'STL388027', 'Levetiracetam', 'Levetiracetam', '102767-28-2']	170.105528	-0.1272999999999999	missing	mcebio	pluskal_mce_1D3_E16_id
JRWROCIMSDXGOZ-UHFFFAOYSA-N	JRWROCIMSDXGOZ	CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1	CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1	Vercirnon	"['Vercirnon', '698394-73-9', 'Traficet-EN', 'CCX282-B', 'GSK-1605786', 'GSK1605786', 'CHEMBL2178578', 'CCX-282-B', '4-(2-((4-(tert-butyl)phenyl)sulfonamido)-5-chlorobenzoyl)pyridine 1-oxide', '4-tert-butyl-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide', 'Verecimon', 'BENZENESULFONAMIDE, N-(4-CHLORO-2-((1-OXIDO-4-PYRIDINYL)CARBONYL)PHENYL)-4-(1,1-DIMETHYLETHYL)-', 'Benzenesulfonamide, N-[4-chloro-2-[(1-oxido-4-pyridinyl)carbonyl]phenyl]-4-(1,1-dimethylethyl)-', 'VERCIRNON [INN]', 'VERCIRNON [USAN]', 'VERCIRNON [WHO-DD]', 'MWI54OUA12', 'SCHEMBL342225', 'CCX282', 'GTPL9046', 'DTXSID50220135', ""GSK'786"", 'JRWROCIMSDXGOZ-UHFFFAOYSA-N', 'YCB39473', 'BDBM50398334', 'CS-4963', 'DB15250', 'NCGC00485483-01', 'HY-15724', 'MS-28019', 'FT-0735140', 'F81794', 'A914682', 'Q27089138', '4-(2-(4-Tert-butylphenylsulfonamido)-5-chlorobenzoyl)pyridine 1-oxide', '4-tert-butyl-N-[4-chloro-2-(1-oxidoisonicotinoyl)phenyl]benzenesulfonamide', 'DA-22939', 'GSK-1605786;CCX282-B', '886214-18-2', 'Vercirnon (sodium)', 'GSK-1605786A', 'CHEMBL3039505', 'HY-15724A', 'CS-0008549', 'Sodium;(E)-[(6E)-6-(4-tert-butylphenyl)sulfonylimino-3-chlorocyclohexa-2,4-dien-1-ylidene]-(1-oxidopyridin-1-ium-4-yl)methanolate', 'GSK-1605786 (sodium); CCX282-B (sodium); Traficet-EN (sodium)', 'Vercirnon', 'Vercirnon (sodium)', '886214-18-2']"	444.091056	3.649950000000002	both	mcebio	pluskal_mce_1D3_E16_id
KNJXREYSQNBQEX-UHFFFAOYSA-N	KNJXREYSQNBQEX	O=C(COC(=O)Cc1coc2c1c1ccccc1cc2)Nc1nnc(-c2ccccc2)o1	O=C(COC(=O)Cc1coc2c1c1ccccc1cc2)Nc1nnc(-c2ccccc2)o1	LtaS-IN-1	['LtaS-IN-1', '877950-01-1', '[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-benzo[e][1]benzofuran-1-ylacetate', 'SCHEMBL15488745', 'HMS1771G03', 'AKOS001204396', 'MS-27547', 'HY-135813', 'CS-0114233', 'G13423', 'Z25275760', 'LtaS-IN-1', 'LtaS-IN-1', '877950-01-1']	427.116821	2.688220000000001	negative	mcebio	pluskal_mce_1D3_E16_id
NRPKURNSADTHLJ-UHFFFAOYSA-N	NRPKURNSADTHLJ	CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1	CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1	Octyl gallate	['Octyl gallate', '1034-01-1', 'Octyl 3,4,5-trihydroxybenzoate', 'n-Octyl gallate', 'Progallin O', 'Stabilizer GA 8', 'Gallic acid, octyl ester', 'n-Octylgallate', 'BENZOIC ACID, 3,4,5-TRIHYDROXY-, OCTYL ESTER', 'Gallic acid n-octyl ester', 'Gallic acid octyl ester', 'Oktylester kyseliny gallove', 'GA 8 (VAN)', 'n-Octyl ester of 3,4,5-trihydroxybenzoic acid', 'NSC 97419', 'Gallic acid-octyl ester', 'E311', 'CHEMBL277346', 'GA 8', 'DTXSID4040713', 'CHEBI:83631', 'NSC-97419', '079IIA2811', 'Oktylester kyseliny gallove [Czech]', 'EINECS 213-853-0', 'Octyl gallate; Octyl 3,4,5-trihydroxybenzoate; E311', 'BRN 2132305', 'UNII-079IIA2811', 'Gallic acid n-octyl-ester', 'SCHEMBL36234', '4-10-00-02005 (Beilstein Handbook Reference)', 'BIDD:ER0271', 'WLN: QR BQ CQ EVO8', 'OCTIL GALLATE [MART.]', 'INS NO.311', 'Octyl-3,4,5-trihydroxybenzoat', 'PPC-17', 'OCTYL GALLATE [WHO-DD]', 'DTXCID2020713', 'INS-311', 'OCTYL GALLATE (E 311)', 'OCTYL ESTER OF GALLIC ACID', 'Octyl 3,4,5-trihydroxybenzoate #', 'BCP15873', 'HY-N2011', 'NSC97419', 'Tox21_300272', 'BDBM50240376', 'MFCD00002197', 'OCTYL GALLATE [EP MONOGRAPH]', '3,4,5-Trihydroxy-benzoicacioctylester', 'AKOS009031297', 'CCG-267265', '6-(3-Methoxy-phenyl)-morpholin-3-one', 'NCGC00164126-01', 'NCGC00164126-02', 'NCGC00164126-03', 'NCGC00254030-01', 'AC-20128', 'AC-34483', 'AS-10960', 'CAS-1034-01-1', '3,4,5-Trihydroxy-benzoic acid octyl ester', 'Benzoic acid,4,5-trihydroxy-, octyl ester', 'DB-110046', 'Octyl gallate, analytical reference material', 'CS-0018331', 'E-311', 'G0206', 'n-Octyl ester of 3,5-trihydroxybenzoic acid', 'NS00015718', 'Progallin O;n-Octyl gallate;Stabilizer GA 8', 'S9338', 'octyl 3,4,5-trihydroxybenzoate;Octyl gallate', 'Octyl gallate, antioxidant, >=99.0% (HPLC)', 'A800728', 'J-000952', 'Q2317929', 'Octyl gallate, European Pharmacopoeia (EP) Reference Standard', '65D', 'Gallic acid octyl', 'Stabilizer GA-8', 'FT-0626598', 'n-Octyl gallate; Stabilizer GA 8', 'Octyl gallate', 'Octyl gallate', '1034-01-1']	282.146724	1.8787600000000009	negative	mcebio	pluskal_mce_1D3_E16_id
OGHAROSJZRTIOK-KQYNXXCUSA-O	OGHAROSJZRTIOK	Cn1c[n+](C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2	Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)nc(N)[nH]2	20244-86-4	['20244-86-4', '7-Methylguanosine', 'N7-Methylguanosine', 'CHEBI:20794', 'MG7', '2-Amino-6,9-dihydro-7-methyl-6-oxo-9-beta-D-ribofuranosyl-1H-purinium', 'N7-methyl-guanosine', 'N(7)-methylguanosine', 'M7G', 'SCHEMBL40998', 'CHEMBL1234293', 'DTXSID30942368', 'AM84696', 'DB03493', 'C20674', 'A814356', 'Q4642879', '2-amino-6,9-dihydro-7-methyl-6-oxo-9-beta-delta-ribofuranosyl-1H-Purinium', '2-amino-9-(beta-D-ribofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one', '2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium', '20244-86-4', '7-Methylguanosine', '20244-86-4']	298.114595	-3.1663399999999986	positive	mcebio	pluskal_mce_1D3_E16_id
OCDGBSUVYYVKQZ-UHFFFAOYSA-N	OCDGBSUVYYVKQZ	CN(C)Cc1c[nH]c2ccccc12	CN(C)Cc1c[nH]c2ccccc12	Gramine	['Gramine', '87-52-5', '3-(Dimethylaminomethyl)indole', 'Donaxine', 'Donaxin', 'Gramin', '1-(1H-indol-3-yl)-N,N-dimethylmethanamine', '1H-Indole-3-methanamine, N,N-dimethyl-', 'beta-Dimethylaminomethylindole', 'Indol-3-ylmethyldimethylamine', 'NSC 16892', '(1H-Indol-3-ylmethyl)-dimethyl-amine', '(Indol-3-ylmethyl)dimethylamine', '3-[(Dimethylamino)methyl]indole', '3-(N,N-Dimethylaminomethyl)indole', '(1H-indol-3-ylmethyl)dimethylamine', 'C11H14N2', 'MFCD00005629', 'N,N-Dimethyl-1H-indole-3-methanamine', 'Indole, 3-[(dimethylamino)methyl]-', 'FGQ8A78L14', '.beta.-Dimethylaminomethylindole', 'NSC-16892', '[(1H-indol-3-yl)methyl]dimethylamine', 'N,N-Dimethyl-1H-indole-3-methylamine', 'INDOLE, 3-((DIMETHYLAMINO)METHYL)-', '3-[Dimethylaminomethyl]indole', '3-((Dimethylamino)methyl)-Indole', '3-[(Dimethylamino)methyl]-Indole', 'Donaxine;Gramine', '3-((DIMETHYLAMINO)METHYL)INDOLE', 'EINECS 201-749-8', 'UNII-FGQ8A78L14', 'AI3-52146', '1-(1H-indol-3-yl)-N,N-dimethyl-methanamine', 'Prestwick_245', 'Gramine, 99%', 'Enamine_005691', 'GRAMINE [MI]', 'Prestwick0_000629', 'Prestwick1_000629', 'Prestwick2_000629', 'Prestwick3_000629', '3-((N,N-Dimethylamino)methyl)indole (Gramine)', 'Oprea1_150946', 'SCHEMBL63578', 'b-(Dimethylaminomethyl)indole', 'BSPBio_000598', 'MLS002153919', 'beta -dimethylaminomethylindole', 'SCHEMBL445889', 'SPBio_002817', 'BPBio1_000658', 'CHEMBL254348', 'beta-(Dimethylaminomethyl)indole', 'DTXSID3058955', 'CHEBI:28948', 'HMS1410C15', 'HMS1569N20', 'HMS2096N20', 'HMS2268O03', 'HMS3651E18', '3-Dimethylaminomethylindol (gramin)', 'HY-N0166', 'NSC16892', 'TNP00029', 'WLN: T56 BMJ D1N1&1', 'CCG-46378', 'HB0305', 's2304', 'STL146344', '(1H-Indol-3-ylmethyl)-dimethylamine', 'AKOS001055234', '1H-Indol-3-yl-N,N-dimethylmethanamine', 'CAS-87-52-5', 'IDI1_007926', 'NCGC00016343-01', 'NCGC00016343-02', 'NCGC00016343-03', 'NCGC00016343-04', 'NCGC00016343-05', 'NCGC00142364-01', 'NCGC00142364-02', 'NCGC00142364-03', '(1H-indol-3-yl)-N,N-dimethylmethanamine', '.BETA.-(DIMETHYLAMINOMETHYL)INDOLE', 'AC-15584', 'AS-11847', 'SMR000112262', 'SY005107', '1H-Indol-3-yl-N,N-dimethylmethanamine #', 'DB-057006', 'CS-0007885', 'D0653', 'N,N-Dimethyl-1H-indole-3-methanamine, 9CI', 'NS00039200', 'SW196552-2', 'EN300-05999', 'C08304', 'A842252', 'Q420118', 'SR-01000636080', 'SR-01000636080-1', 'SR-01000636080-4', 'BRD-K26005076-001-03-7', 'BRD-K26005076-001-06-0', 'Z56917380', '3-Dimethylaminomethylindole;3-(DIMETHYLAMINOMETHYL)INDOLE', '4,5,6,7-TETRAHYDRO-THIAZOLO[5,4-C]PYRIDINEHYDROCHLORIDESALT', 'InChI=1/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H', 'ACT05054', 'FT-0603302', 'N-(1H-indol-3-ylmethyl)-N,N-dimethylamine', 'Gramine', 'Gramine', '87-52-5']	174.115698	1.74637	missing	mcebio	pluskal_mce_1D3_E16_id
PPRRDFIXUUSXRA-UHFFFAOYSA-N	PPRRDFIXUUSXRA	O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1	O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1	Flibanserin	['Flibanserin', '167933-07-5', 'Bimt-17', 'Addyi', 'Bimt 17', 'Ectris', 'Girosa', 'BIMT 17 BS', 'BIMT-17-BS', '1-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-1H-benzo[d]imidazol-2(3H)-one', 'Filbanserin.', 'UNII-37JK4STR6Z', '1,3-Dihydro-1-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-2H-benzimidazol-2-one', '2H-Benzimidazol-2-one, 1,3-dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-', '37JK4STR6Z', 'Female Viagra (Street Name)', 'Female Viagra [Street Name]', 'Girosa (proposed trade name)', '1-(2-(4-(3-Trifluoromethylphenyl)piperazin-1-yl)ethyl)benzimidazol(1H)-2-one', 'CHEBI:90865', 'HSDB 8278', 'DTXSID30168445', '3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one', '1-(2-(4-alpha,alpha,alpha-Trifluoro-m-tolyl)-1-piperazinyl)ethyl)-2-benzimidazolinone', '1-(2-(4-(alpha,alpha,alpha-Trifluoro-m-tolyl)-1-piperazinyl)ethyl)-2-benzimidazolinone', 'FLIBANSERIN (MART.)', 'FLIBANSERIN [MART.]', 'Flibanserin [USAN]', '1-(2-(4-alpha,alpha,alpha-Trifluoro-m-tolyl)-1-(piperazinyl)ethyl)-2-benzimidazolinone', 'Flibanserin [USAN:INN]', 'flibanserina', 'flibanserinum', 'Flibanserine', 'Female Viagra', '1-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-1,3-dihydro-2H-benzimidazol-2-one', '1-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1,3-dihydro-2H-benzimidazol-2-one', 'Addyi (TN)', 'FLIBANSERIN [MI]', 'FLIBANSERIN [INN]', 'Flibanserin (USAN/INN)', 'FLIBANSERIN [WHO-DD]', 'SCHEMBL247579', 'CHEMBL231068', 'GTPL8182', 'DTXCID8090936', 'FLIBANSERIN [ORANGE BOOK]', 'G02CX02', 'PPRRDFIXUUSXRA-UHFFFAOYSA-N', 'HMS3885K21', 'BCP02131', 'EX-A2807', 'HY-A0095', 'BDBM50476735', 'MFCD00918402', 's3716', 'AKOS005146139', 'Flibanserin; BIMT-17; BIMT-17BS', 'AM84577', 'CCG-268528', 'CS-4671', 'DB04908', 'NCGC00386567-01', 'NCGC00386567-02', 'NCGC00386567-03', 'F1239', 'NS00098772', 'D02577', 'A810922', 'EN300-18167232', 'L001463', 'Q415996', '1-[2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethyl]benzimidazol-[1H]-2-one', '3-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-1H-benzimidazol-2-one', '1-(2-(4-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-1-PIPERAZINYL)ETHYL)-2-BENZIMIDAZOLINONE', '1-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', '2H-Benzimidazol-2-one, 1,3-dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-; BIMT 17; BIMT 17BS; Flibanserin', '1,3-Dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-2H-benzimidazol-2-one', 'BIMT 17BS', 'BIMT-17BS', 'FT-0659246', 'BIMT-17; BIMT-17BS', 'Flibanserin', 'Flibanserin', '167933-07-5']	390.166746	3.206750000000002	positive	mcebio	pluskal_mce_1D3_E16_id
WDSCBUNMANHPFH-UHFFFAOYSA-N	WDSCBUNMANHPFH	CC(=O)NCCCCCC(=O)O	CC(=O)NCCCCCC(=O)O	6-Acetamidohexanoic acid	['6-Acetamidohexanoic acid', 'acexamic acid', '57-08-9', '6-(Acetylamino)hexanoic acid', 'Hexanoic acid, 6-(acetylamino)-', '6-Acetamidocaproic acid', 'Acetaminocaproic acid', 'Plastenan', 'Acide acexamique', 'Acemin', 'AEAH (base)', 'CY 153', 'N-Acetyl-6-aminohexanoic acid', 'N-Acetyl-.epsilon.-aminocaproic acid', 'HEXANOIC ACID, 6-ACETAMIDO-', 'NSC 12945', '6-Acetamidohexanoicacid', '.epsilon.-Acetamidocaproic acid', '7IC4BO7D3R', 'DTXSID1045879', 'MFCD00004424', 'NSC-12945', 'Acexamic Acid;6-Acetamidocaproic acid', 'Acexamic acid (INN)', 'NCGC00094990-01', 'epsilon-Acetamidocaproic acid', 'ACEXAMIC ACID [INN]', 'DTXCID9025879', '6-Acetamidohexansaeure', '6-Acetylaminohexansaeure', 'Acido acexamico', '6-Acetymidohexanoic acid', 'Acidum acexamicum', 'CAS-57-08-9', 'Acide acexamique [INN-French]', 'Acido acexamico [INN-Spanish]', 'Acidum acexamicum [INN-Latin]', '6-Acetylaminocaproic acid', 'EINECS 200-310-8', '6-Acetamino hexanoic acid', 'UNII-7IC4BO7D3R', 'acexamic-acid', 'Acexamic acid [INN:BAN:DCF]', 'acetamidocaproic acid', 'Spectrum_001280', '6-Acetaminocaproic acid', 'Spectrum2_000853', 'Spectrum3_000949', 'Spectrum4_001062', 'Spectrum5_001172', '6-acetamido hexanoic acid', '6-Acetylaminohexanoic acid', 'WLN: QV5MV1', 'SCHEMBL24435', 'KBioGR_001384', 'KBioSS_001760', 'MLS002207271', 'DivK1c_000473', 'SPECTRUM1503045', 'SPBio_000865', 'ACEXAMIC ACID [MART.]', 'ACEXAMIC ACID [WHO-DD]', '6-Acetamidohexanoic acid, 99%', 'CHEMBL2105922', 'SCHEMBL23928814', 'epsilon-N-acetylaminocaproic acid', 'HMS501H15', 'KBio1_000473', 'KBio2_001760', 'KBio2_004328', 'KBio2_006896', 'KBio3_002018', 'CHEBI:134808', 'NINDS_000473', 'HMS1922A17', 'Pharmakon1600-01503045', 'HY-B1259', 'NSC12945', 'ACETAMIDOCAPROIC ACID [INCI]', 'Tox21_111377', 'CCG-40313', 'CY-153', 'NSC758219', 's4534', 'AKOS000263977', 'Tox21_111377_1', 'CS-4812', 'NSC-758219', 'SB67369', 'IDI1_000473', 'NCGC00094990-02', 'NCGC00094990-04', 'SMR000059014', 'SBI-0051755.P002', 'DB-053005', '.EPSILON.-ACETAMIDOCAPROIC ACID [MI]', 'EU-0033936', 'NS00033640', 'EN300-17308', 'D07074', 'D83405', 'AB00052304_02', 'SR-01000872742', 'Q4727167', 'SR-01000872742-1', 'W-105488', 'Z56914861', '3,5-Dimethyl-4-hydroxybenzaldehyde, 98%', 'FT-0620890', 'A16385', 'Acexamic Acid; 6-Acetamidocaproic acid', '6-Acetamidohexanoic acid', '6-Acetamidohexanoic acid', '57-08-9']	173.105193	0.7674999999999998	both	mcebio	pluskal_mce_1D3_E16_id
XSFJVAJPIHIPKU-XWCQMRHXSA-N	XSFJVAJPIHIPKU	CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	flunisolide	['flunisolide', '3385-03-3', 'Aerobid', 'Rhinalar', 'Synaclyn', 'Flunisolide anhydrous', 'Nasarel', 'Syntaris', 'Flunisolide HFA', 'Nasalide', 'Aerospan', 'Bronalide', 'Flunisolide [INN]', 'Flunisolida', 'Flunisolidum', 'Aerospan HFA', 'Lunis', 'RS-3999', 'CHEBI:5106', 'Pregna-1,4-diene-3,20-dione,6-fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(6a,11b,16a)-', 'Flunisolide Hemihydrate', 'Nisolid', 'Soluzione', '78M02AA8KF', 'Aerobid M', 'DTXSID1045534', '77326-96-6', '(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one', 'DTXCID9025534', 'Flunisolide [anhydrous]', '(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one', 'CAS-3385-03-3', 'NSC-757871', 'Flunisolidum [INN-Latin]', 'Flunisolida [INN-Spanish]', 'Flunie', 'Syntaris Hayfever', 'NCGC00016983-01', 'lunisolide anhydrous', 'Prestwick_223', 'EINECS 222-193-2', 'RS 3999', 'FLUNISOLIDE [MI]', 'Prestwick0_000643', 'Prestwick1_000643', 'Prestwick2_000643', 'Prestwick3_000643', 'SCHEMBL4351', 'CHEMBL1512', 'UNII-78M02AA8KF', 'BSPBio_000645', 'FLUNISOLIDE [WHO-DD]', '6alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16, 17-acetal with acetone', 'MLS002153928', 'SPBio_002566', 'BPBio1_000711', 'GTPL7076', '6-Fluoro-11,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide', 'XSFJVAJPIHIPKU-XWCQMRHXSA-N', 'HMS1570A07', 'HMS2097A07', 'HMS2236A06', 'HMS3259L10', 'HMS3714A07', 'HY-B1121', 'Tox21_110725', 'BDBM50248007', 'MFCD00133324', 'AKOS025402038', 'Tox21_110725_1', 'AC-3514', 'BCP9000696', 'CCG-220643', 'CS-4713', 'DB00180', 'NC00716', '6-Fluoro-11,21-dihydroxy-16,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione', 'NCGC00179492-01', 'NCGC00179492-03', 'Pregna-1,4-diene-3,20-dione, 6-alpha-fluoro-11-beta,16-alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'Pregna-1,4-diene-3,20-dione, 6-fluoro-11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-', 'SMR001233272', 'F0437', 'NS00067047', '(6a,11b,16a)-6-Fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione', 'C07005', 'D78324', 'EN300-7480609', 'Q3746835', 'BRD-K49577446-001-03-1', '6.ALPHA.-FLUORO-11.BETA.,16.ALPHA.,17,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE CYCLIC 16,17-ACETAL WITH ACETONE', '6alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione', 'PREGNA-1,4-DIENE-3,20-DIONE, 6-FLUORO-11,21-DIHYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))- (6.ALPHA.,11.BETA.,16.ALPHA.)-', 'flunisolide', 'Flunisolide', '3385-03-3']	434.210467	2.2747000000000006	missing	mcebio	pluskal_mce_1D3_E16_id
FPUXKXIZEIDQKW-VKMVSBOZSA-N	FPUXKXIZEIDQKW	CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O	C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O	Ginkgolide A	"['Ginkgolide A', 'ginkgolide-A', '15291-75-5', 'UNII-TAZ2DPR77B', 'TAZ2DPR77B', 'BN-52020', 'CHEMBL465161', 'DTXSID10873222', 'BN 52020', 'BN52020', ""9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-, (1R-(1alpha,3beta,3aS*,4beta,6aalpha,7aalpha,7balpha,8alpha,10aalpha,11 aS*))-"", 'Ginkgolide A from Ginkgo biloba leaves', ""9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-5,9,12(4H)-trione, 3-tert-butylhexahydro-4,7b-dihydroxy-8-methyl-"", 'GINKGOLIDE A [MI]', 'MLS001216228', 'GINKGOLIDE A [WHO-DD]', 'DTXCID40820729', 'HMS2089P12', 'HMS2864P03', ""9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-, (1R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS)-"", 'BDBM50292287', 'MFCD00133365', 'AKOS030485969', 'DB06743', ""6H-9,4a-(Epoxymethano)-3aH,9H-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-2,6,13(1H)-trione, 11-(1,1-dimethylethyl)hexahydro-1,4b-dihydroxy-5-methyl-, (3aR,4aR,4bR,5S,7aS,8aS,9R,11S, 11aS)-"", 'AS-17563', 'SMR000544404', 'GINKGOLIDE A (CONSTITUENT OF GINKGO)', 'NS00024980', 'AB00827840-06', 'SR-01000801389', 'GINKGOLIDE A (CONSTITUENT OF GINKGO) [DSC]', 'Q-100178', 'SR-01000801389-2', 'Q27095718', '119460-49-0', ""9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-,     (1R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS)-"", 'Ginkgolide A', 'Ginkgolide A', '15291-75-5']"	408.142032	-0.3402999999999995	both	mcebio	pluskal_mce_1D3_E16_id
YXSLJKQTIDHPOT-UHFFFAOYSA-N	YXSLJKQTIDHPOT	COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)cc2)cc1	COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)cc2)cc1	Atracurium	"['Atracurium', '64228-79-1', 'Tracrium', '5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate', 'Atracurium ion', 'Atracurium cation', 'UNII-2GQ1IRY63P', 'BRN 1523633', 'CHEBI:2914', '2GQ1IRY63P', 'CHEMBL1360', ""2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]"", '5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate', ""Isoquinolinium, 1,2,3,4-tetrahydro-2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-2-methyl-"", ""Isoquinolinium, 2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-"", '1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium', ""2,2'-((Pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium)"", '1-((3,4-dimethoxyphenyl)methyl)-2-(3-((5-((3-(1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl)oxy)pentyl)oxy)-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium', ""2,2'-(pentane-1,5-diylbis(oxy(3-oxopropane-3,1-diyl)))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium)"", 'Prestwick1_000005', 'Prestwick2_000005', 'Prestwick3_000005', 'BSPBio_000009', 'SPBio_001930', 'BPBio1_000011', 'GTPL9537', 'SCHEMBL7773510', 'DTXSID9043726', 'BDBM92478', 'HMS2090I21', 'BCP07109', 'HY-B0292', 'STL483416', ""Isoquinolinium, 2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl))-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-"", 'AB00514743', 'CS-0013365', 'NS00004297', 'C07548', 'AB00514743-07', 'AB00514743_08', 'AB00514743_09', 'Q27098039', '2-(2-CARBOXYETHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-VERATRYLISOQUINOLINIUM, PENTAMETHYLENE ESTER', ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL"", 'FT-0765521', '64228-81-5', 'Atracurium (besylate)', 'Atracurium besylate', 'Atracurium besilate', 'BW-33A', 'Atracurium Dibesylate', 'Atracurii besilas', ""Besilate d'atracurium"", 'Besilato de atracurio', 'BW 33A', 'CHEBI:2915', 'benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate', 'DTXSID6022630', 'NSC-760047', ""2,2'-((pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium) benzenesulfonate"", 'Atracurium besilate (INN)', 'Atracurium besilate [INN]', '51W89', 'Tracrium Preservative Free', 'Cis-Atracurium Besylate', 'Atracurii besilas [INN-Latin]', 'hydro-1H-isoquinolin-2-ium-2-yl]propanoate', 'BW 33 A', ""Besilate d'atracurium [INN-French]"", 'EINECS 264-743-4', 'Atracurium Besylate Preservative Free', 'Besilato de atracurio [INN-Spanish]', '33 A 74', 'UNII-40AX66P76P', 'Atracurium besylate [USAN:USP]', 'NCGC00017127-01', 'Tracrium (TN)', 'benzenesulfonate;5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate', 'benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-di', 'CAS-64228-81-5', 'MFCD00797403', 'Atracurium besylate (USP)', 'SCHEMBL41251', '2-(2-Carboxyethyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinolinium benzenesulfonate, pentamethylene ester', 'Pentamethylen bis(3-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-(3,4-dimethoxybenzyl)-2-methyl-2-isochinolyl)propionat) bis(benzolsulfonat)', 'DTXCID302630', 'CHEMBL1200527', 'HY-B0292A', '40AX66P76P', 'HMS1568A11', 'HMS2095A11', 'HMS3651C21', 'HMS3712A11', 'HMS3884G12', 'Pharmakon1600-01505872', 'BCP22694', 'BCP22909', 'benzenesulfonate; 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1S,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan', 'Tox21_110790', 'NSC760047', 's1832', 'AKOS015895831', 'AB07163', 'CCG-213566', 'DB00732', 'NC00429', 'NSC 760047', 'NCGC00262598-01', 'NCGC00262598-02', ""2,2'-[1,5-Pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium] Dibenzenesulfonate"", 'AS-14131', ""Isoquinolinium, 2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, dibenzenesulfonate"", 'A2566', 'FT-0657467', 'FT-0659516', 'SW197148-4', 'Atracurium besylate, >=98% (HPLC), powder', 'D00758', 'EN300-297373', 'Q165660', 'SR-01000781272', 'Q-101018', 'Q-200864', 'SR-01000781272-3', 'Atracurium Besilate pound>>BW 33A pound>>BW33A pound>>BW-33A', 'Atracurium besylate, European Pharmacopoeia (EP) Reference Standard', 'Atracurium besylate, United States Pharmacopeia (USP) Reference Standard', 'Atracurium for impurity F identification, European Pharmacopoeia (EP) Reference Standard', 'Atracurium for peak identification, European Pharmacopoeia (EP) Reference Standard', '1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dibenzenesulfonate', ""2,2'-((pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium)benzenesulfonate"", ""2,2'-(3,3'-(pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium) benzenesulfonate"", ""2,2'-[1,5-Pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-isoquinolinium Benzenesulfonate"", ""2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate"", ""2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-{[3,4-bis(methyloxy)phenyl]methyl}-2-methyl-6,7-bis(methyloxy)-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate"", 'Atracurium', 'Atracurium (besylate)', '64228-81-5']"	928.507429	4.037960000000008	missing	mcebio	pluskal_mce_1D3_E17_id
DBABZHXKTCFAPX-UHFFFAOYSA-N	DBABZHXKTCFAPX	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	probenecid	['probenecid', '57-66-9', '4-(Dipropylsulfamoyl)benzoic acid', 'Probenecid acid', 'Benemid', 'Probalan', 'Probecid', 'Probenemid', 'Benecid', 'Benuryl', 'p-(Dipropylsulfamoyl)benzoic acid', 'Prolongine', 'Apurina', 'Probexin', 'Tubophan', 'Uricosid', 'Proben', 'Synergid R', 'Probenecidum', 'Probenecide', 'Probenecida', 'Benemide', 'Probenid', 'Robenecid', '4-[(dipropylamino)sulfonyl]benzoic acid', '4-((Dipropylamino)sulfonyl)benzoic acid', '4-(Di-n-propylsulfamoyl)benzoesaeure', 'Probenate', '4-(N,N-Dipropylsulfamoyl)benzoesaeure', 'NCI-C56097', 'Benzoic acid, p-(dipropylsulfamoyl)-', 'p-(Dipropylsulfamyl)benzoic acid', 'Probenecide [INN-French]', 'Probenecidum [INN-Latin]', 'Probenecida [INN-Spanish]', 'Benzoic acid, 4-[(dipropylamino)sulfonyl]-', 'NSC 18786', 'CCRIS 3643', 'CHEBI:8426', '4-(N,N-Dipropylsulfamoyl)benzoic Acid', 'HSDB 3387', 'Benzoic acid, 4-((dipropylamino)sulfonyl)-', 'EINECS 200-344-3', 'NSC-18786', 'BRN 2815775', 'DTXSID9021188', 'UNII-PO572Z7917', 'Probenecid (Standard)', 'AI3-50078', 'MFCD00038402', 'CHEMBL897', 'PO572Z7917', 'MLS000028496', 'DTXCID901188', '4-Dipropylsulfamoyl-benzoic acid', 'Probenecid [USP:INN:BAN:JAN]', 'NSC18786', 'PROBEN-C COMPONENT PROBENECID', 'COLBENEMID COMPONENT PROBENECID', 'PROBAMPACIN COMPONENT PROBENECID', 'CAS-57-66-9', 'PROBENECID COMPONENT OF PROBEN-C', 'probenicid', 'NCGC00016251-08', 'PROBENECID COMPONENT OF COLBENEMID', 'SMR000058280', 'COL-PROBENECID COMPONENT PROBENECID', 'PROBENECID COMPONENT OF PROBAMPACIN', 'PROBENECID COMPONENT OF COL-PROBENECID', 'Probenecide (INN-French)', 'Probenecidum (INN-Latin)', 'Probenecida (INN-Spanish)', 'PROBENECID (MART.)', 'PROBENECID [MART.]', 'PROBENECID (USP-RS)', 'PROBENECID [USP-RS]', 'PROBENECID (EP IMPURITY)', 'PROBENECID [EP IMPURITY]', 'PROBENECID (EP MONOGRAPH)', 'PROBENECID (USP IMPURITY)', 'PROBENECID [EP MONOGRAPH]', 'PROBENECID [USP IMPURITY]', 'Probenecid (USP:INN:BAN:JAN)', 'PROBENECID (USP MONOGRAPH)', 'PROBENECID [USP MONOGRAPH]', 'Benemid (TN)', 'SR-01000003108', 'SK-Probenecid', 'RTO', 'Prestwick_809', 'PROB', 'Probenecid (Benemid)', 'Spectrum_000834', 'ColBenemid (Salt/Mix)', 'Opera_ID_677', 'PROBENECID [MI]', 'PROBENECID [INN]', 'PROBENECID [JAN]', 'Prestwick0_000542', 'Prestwick1_000542', 'Prestwick2_000542', 'Prestwick3_000542', 'Spectrum2_001294', 'Spectrum3_000554', 'Spectrum4_000486', 'Spectrum5_001419', 'PROBENECID [HSDB]', 'Benemid; Benecid; Benuryl', 'Epitope ID:180853', 'SCHEMBL3663', 'PROBENECID [WHO-DD]', 'PROBENECID [WHO-IP]', 'BIDD:PXR0092', 'Oprea1_416955', 'WLN: QVR DSWN3&3', 'BSPBio_000583', 'BSPBio_002227', 'KBioGR_000971', 'KBioSS_001314', 'MLS001076472', 'BIDD:GT0626', 'DivK1c_000056', 'SPECTRUM1500502', 'SPBio_001327', 'SPBio_002504', 'BPBio1_000643', 'GTPL4357', 'Probenecid (JP17/USP/INN)', 'PROBENECID [ORANGE BOOK]', 'HMS500C18', 'HY-B0545R', 'KBio1_000056', 'KBio2_001314', 'KBio2_003882', 'KBio2_006450', 'KBio3_001727', 'Probenecide, 1mg/ml in Methanol', 'AMY8947', 'M04AB01', 'NINDS_000056', 'HMS1569N05', 'HMS1920J22', 'HMS2092C03', 'HMS2096N05', 'HMS2233N05', 'HMS3259G04', 'HMS3369L18', 'HMS3652O17', 'HMS3713N05', 'HMS3743E07', 'HMS3885I18', 'p-(Dipropylsulfamoyl) benzoic acid', 'Pharmakon1600-01500502', '4-(Dipropylsulfamoyl) benzoic acid', 'BCP21785', 'HY-B0545', 'probenate (see under pivampicillin)', 'PROBENECIDUM [WHO-IP LATIN]', 'STR06053', '4-(Di-n-propylsulfamoyl)benzoesaure', 'Tox21_110328', 'Tox21_202110', 'Tox21_302928', 'BDBM50206509', 'CCG-39232', 'NSC757292', 's4022', '4-(Dipropylaminosulfonyl)benzoic acid', '4-(N,N-Dipropylsulfamoyl)benzoesaure', '4-Dipropylsulfamoyl-benzoic acid anion', 'AKOS000165123', 'Tox21_110328_1', 'AC-2023', 'DB01032', 'HC 5006', 'NC00530', 'NC1-C56097', 'NSC-757292', 'SB17360', 'IDI1_000056', 'NCGC00016251-01', 'NCGC00016251-02', 'NCGC00016251-03', 'NCGC00016251-04', 'NCGC00016251-05', 'NCGC00016251-06', 'NCGC00016251-07', 'NCGC00016251-09', 'NCGC00016251-10', 'NCGC00016251-13', 'NCGC00016251-17', 'NCGC00023829-03', 'NCGC00023829-04', 'NCGC00023829-05', 'NCGC00023829-06', 'NCGC00023829-07', 'NCGC00256441-01', 'NCGC00259659-01', 'BP166195', '4-(N,N-dipropylaminosulphonyl)benzoic acid', 'Benzoic acid, 4-((dipropylamino)sulfonyl)', 'SBI-0051492.P003', '4-Dipropylsulfamoyl-benzoic acid(probenecid)', 'AB00052080', 'CS-0695004', 'NS00004996', 'P1975', 'SW196943-3', 'EN300-69677', 'C07372', 'D00475', 'D92177', 'AB00052080_15', 'AB00052080_16', 'Q900898', 'Q-201621', 'SR-01000003108-2', 'SR-01000003108-3', 'BRD-K95237249-001-05-9', 'BRD-K95237249-001-15-8', 'Z53037954', 'Probenecid, European Pharmacopoeia (EP) Reference Standard', 'Probenecid, United States Pharmacopeia (USP) Reference Standard', 'ALBB-025846', 'STL229614', 'probenecid', 'Probenecid', '57-66-9']	285.103479	2.03278	negative	mcebio	pluskal_mce_1D3_E17_id
OPXLLQIJSORQAM-UHFFFAOYSA-N	OPXLLQIJSORQAM	COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1	COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1	mebendazole	['mebendazole', '31431-39-7', 'Vermox', 'Pantelmin', 'Telmin', 'Mebenvet', 'Ovitelmin', 'Vermicidin', 'Vermirax', 'Mebenoazole', 'Mebutar', 'MBDZ', 'Bantenol', 'Besantin', 'Verpanyl', 'Lomper', 'Noverme', 'Mebendazolum', 'Mebendazol', 'Methyl (5-benzoyl-1H-benzo[d]imidazol-2-yl)carbamate', 'Versid', 'Mebex', '5-Benzoyl-2-benzimidazolecarbamic acid methyl ester', 'Methyl 5-benzoyl-2-benzimidazolecarbamate', 'Zhihuanqing', 'Carbamic acid, (5-benzoyl-1H-benzimidazol-2-yl)-, methyl ester', 'Emverm', 'R 17,635', 'Methyl 5-benzoyl-2-benzimidazolylcarbamate', 'CCRIS 4479', 'R 17635', 'methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate', 'Mebendazol [INN-Spanish]', 'Mebendazolum [INN-Latin]', 'Methyl 5-benzoyl benzimidazole-2-carbamate', '(5-Benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester', 'MFCD00057872', 'NSC 184849', 'methyl N-(6-benzoyl-1H-1,3-benzodiazol-2-yl)carbamate', 'HSDB 3232', 'methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate', 'Methyl N-(5-benzoyl-1H-benzimidazol-2-yl)carbamate', 'EINECS 250-635-4', 'NSC-184849', 'UNII-81G6I5V05I', 'CHEBI:6704', 'DTXSID4040682', 'N-2 (5-Benzoyl-benzimidazole) carbamate de methyle', '2-Benzimidazolecarbamic acid, 5-benzoyl-, methyl ester', 'N-(Benzoyl-5, benzimidazolyl)-2, carbamate de methyle', '81G6I5V05I', 'NSC184849', 'Sufil', 'CHEMBL685', 'R-17635', 'DTXCID2020682', 'Carbamic acid, N-(5-benzoylbenzimidazol-2-yl)-, methyl ester', 'Methyl 6-benzoyl-1H-benzimidazol-2-ylcarbamate', '5-Benzoyl-2-benzimidazolecarbamic acid, methyl ester', 'MMV003152', 'Mebendazole [USAN:USP:INN:BAN:JAN]', 'NCGC00016806-01', '(5-Benzoyl-1H-benzimidazol-2-yl)carbamic acid methyl ester', 'CAS-31431-39-7', 'Equivurm Plus', 'Mebendazol (INN-Spanish)', 'Mebendazolum (INN-Latin)', 'MEBENDAZOLE (MART.)', 'MEBENDAZOLE [MART.]', 'MEBENDAZOLE (USP-RS)', 'MEBENDAZOLE [USP-RS]', 'C16H13N3O3', 'Vermox (TN)', 'MEBENDAZOLE (EP MONOGRAPH)', 'MEBENDAZOLE (USP IMPURITY)', 'MEBENDAZOLE [EP MONOGRAPH]', 'MEBENDAZOLE [USP IMPURITY]', 'MEBENDAZOLE (USP MONOGRAPH)', 'MEBENDAZOLE [USP MONOGRAPH]', 'Mebendazole (USAN:USP:INN:BAN:JAN)', 'SMR000036734', 'SR-01000003109', 'Methyl N-(5-benzoyl-2-benzimidazolyl)carbamate', 'mebendazolo', 'Mebatreat', 'Mebendazole (JAN/USP/INN)', 'Equivurmp Plus', 'Equivrm Plus', 'Telmintic Powder', 'N-2 (5-Benzoyl-benzimidazole) carbamate de methyle [French]', 'Mebendazole,(S)', 'N-(Benzoyl-5, benzimidazolyl)-2, carbamate de methyle [French]', 'V95', 'Prestwick_310', 'Telmin Equine Wormer', 'Mebendazole; 4030', 'Telmin Syringe Formula', 'methyl [5-(phenylcarbonyl)-1H-benzimidazol-2-yl]carbamate', 'Spectrum_001298', 'CPD000036734', 'Prestwick0_000217', 'Prestwick1_000217', 'Prestwick2_000217', 'Prestwick3_000217', 'Spectrum2_001401', 'Spectrum3_001439', 'Spectrum4_000416', 'Spectrum5_001381', 'MEBENDAZOLE [INN]', 'MEBENDAZOLE [JAN]', 'MEBENDAZOLE [HSDB]', 'MEBENDAZOLE [USAN]', 'Probes1_000013', 'Probes2_000149', 'MEBENDAZOLE [VANDF]', 'Cambridge id 5250893', 'Methyl [5-(Benzoyl)benzimidazol-2-yl]carbamate', 'TimTec1_000869', 'Oprea1_278237', 'Oprea1_768530', 'SCHEMBL15860', 'BSPBio_000233', 'BSPBio_003178', 'CBDivE_010559', 'KBioGR_000712', 'KBioSS_001778', 'MEBENDAZOLE [WHO-DD]', 'MEBENDAZOLE [WHO-IP]', 'MLS000028491', 'MLS006011879', 'BIDD:GT0087', 'DivK1c_000751', 'MEBENDAZOLUM [WHO-IP]', 'SPECTRUM1501110', 'SPBio_001442', 'SPBio_002154', 'BPBio1_000257', 'methyl N-[6-(benzoyl)-1H-benzimidazol-2-yl]carbamate', 'MEBENDAZOLE [GREEN BOOK]', 'HMS502F13', 'KBio1_000751', 'KBio2_001778', 'KBio2_004346', 'KBio2_006914', 'KBio3_002398', 'MEBENDAZOLE [ORANGE BOOK]', 'P02CA01', 'Mebendazole for system suitability', 'NINDS_000751', 'OPXLLQIJSORQAM-UHFFFAOYSA-N', '2-Benzimidazolecarbamic acid, 5-benzoyl-, methyl ester (8CI)', 'HMS1536H11', 'HMS1568L15', 'HMS1921F03', 'HMS2090B03', 'HMS2092B15', 'HMS2095L15', 'HMS3259B11', 'HMS3604N11', 'HMS3712L15', 'Pharmakon1600-01501110', 'Tox21_110620', 'BDBM50180753', 'CCG-39628', 'NSC757838', 's4610', 'AKOS000539066', 'AKOS015896232', 'Carbamic acid, (5-benzoyl-1H-benzimidazol-2-yl)-, methyl ester (9CI)', 'Tox21_110620_1', 'CS-3974', 'DB00643', 'NC00639', 'NSC-757838', 'IDI1_000751', 'NCGC00016806-02', 'NCGC00016806-03', 'NCGC00016806-04', 'NCGC00016806-05', 'NCGC00016806-06', 'NCGC00016806-07', 'NCGC00016806-08', 'NCGC00016806-09', 'NCGC00016806-10', 'NCGC00016806-12', 'NCGC00016806-13', 'NCGC00021698-03', 'NCGC00021698-04', 'NCGC00021698-05', 'NCGC00021698-06', 'NCGC00021698-07', 'AC-12064', 'AS-12272', 'HY-17595', 'SY051142', 'SBI-0051641.P002', 'AB00052203', 'FT-0628179', 'FT-0628180', 'M2273', 'NS00008616', 'EN300-50844', 'D00368', 'D70118', '5-Benzoyl-2-benzimidazolylcarbamicacidmethylester', 'AB00052203-09', 'AB00052203_10', 'Mebendazole, VETRANAL(TM), analytical standard', 'A820852', 'AG-205/04588045', 'Mebendazole, analytical standard, >=98% (HPLC)', 'Methyl (6-benzoyl-1H-benzimidazol-2-yl)carbamate', 'Q422194', 'methyl 5-benzoyl-1H-benzo[d]imidazol-2-ylcarbamate', 'SR-01000003109-2', 'SR-01000003109-3', 'W-106901', 'BRD-K77987382-001-01-7', 'BRD-K77987382-001-06-6', 'BRD-K77987382-001-08-2', 'SR-01000003109-10', 'Z234895185', '5-Benzoyl-1H-benzimidazol-2-yl carbamic acid methyl ester;', 'Mebendazole, European Pharmacopoeia (EP) Reference Standard', 'Mebendazole, United States Pharmacopeia (USP) Reference Standard', 'Mebendazole for system suitability, European Pharmacopoeia (EP) Reference Standard', 'BBL008298', 'STK093862', 'methyl N-(5-benzoyl-1H-1,3-benzimidazol-2-yl)carbamate', 'mebendazole', 'Mebendazole', '31431-39-7']	295.095691	2.05375	positive	mcebio	pluskal_mce_1D3_E17_id
QYSPLQLAKJAUJT-UHFFFAOYSA-N	QYSPLQLAKJAUJT	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O	piroxicam	['piroxicam', '36322-90-4', 'Feldene', 'Piroxicamum', 'Pyroxycam', 'Roxicam', 'Piroftal', 'BAXO', 'CP-16171', 'Rosiden', 'CHF 1251', 'CP 16171', '2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'Piroxicamum [INN-Latin]', 'CCRIS 3719', 'NSC 666076', 'UNII-13T4O6VMAM', 'EINECS 252-974-3', '13T4O6VMAM', 'NSC-666076', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide', 'BRN 0627692', 'Piroxicam (Feldene)', 'CHEBI:8249', 'DTXSID5021170', 'CP-16,171', '4-Hydroxy-2-methyl-3-(pyrid-2-yl-carbamoyl)-2H-1,2-benzothiazine 1,1-dioxide', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid', 'PIROXICAM ANHYDROUS', 'NSC666076', '4-Hydroxy-2-methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', '4-hydroxy-2-methyl-N-pyridin-2-yl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'MLS000069644', 'DTXCID401170', '4-Hydroxy-2-methyl-N-2-pyridinyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'MFCD00057317', 'Piroxicam [USAN:USP:INN:BAN:JAN]', '1044566-76-8', 'NCGC00015823-02', 'Artroxicam', 'Bruxicam', 'Caliment', 'Flogobene', 'Geldene', 'Improntal', 'Larapam', 'Piroflex', 'Reudene', 'Roxiden', 'Sasulen', 'SMR000035997', 'Solocalm', 'Erazon', 'Pirkam', 'piroxicam usp', 'Riacen', 'Zunden', 'Roxam', 'CAS-36322-90-4', 'Piroxicamum (INN-Latin)', 'PIROXICAM (MART.)', 'PIROXICAM [MART.]', 'PIROXICAM (USP-RS)', 'PIROXICAM [USP-RS]', '2H-1,2-Benzothiazine-3-carboxamide,4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1lambda6,2-benzothiazine-3-carboxamide', '4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'C15H13N3O4S', 'PIROXICAM (EP MONOGRAPH)', 'PIROXICAM [EP MONOGRAPH]', 'PIROXICAM (USP MONOGRAPH)', 'PIROXICAM [USP MONOGRAPH]', 'Piroxicam D3 (N-methyl D3)', 'Felden', 'Feldene Fast', 'Feldene Gel', 'Piroxicam (USAN:USP:INN:BAN:JAN)', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-Dioxide', '4-hydroxy-2-methyl-N-2-pyridinyl-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide', '(3Z)-3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1,4-trione', 'Feldene (TN)', 'SR-01000000199', 'AK1015', 'Piroxicam for system suitability', 'Piroxicam,(S)', 'Prestwick_573', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid [German]', 'piroxicam:malonic acid', 'Spectrum_001115', 'Tocris-0960', 'Piroxicam-(methyl-d3)', 'Opera_ID_442', 'PIROXICAM [INN]', 'PIROXICAM [JAN]', 'Piroxicam: Form Alpha1', 'Piroxicam: Form Alpha2', 'PIROXICAM [MI]', 'PIROXICAM [USAN]', 'Prestwick0_000211', 'Prestwick1_000211', 'Prestwick2_000211', 'Prestwick3_000211', 'Spectrum2_001287', 'Spectrum3_000780', 'Spectrum4_000968', 'Spectrum5_001445', 'Lopac-P-5654', 'PIROXICAM [VANDF]', 'CHEMBL527', 'P 5654', 'PIROXICAM [WHO-DD]', 'BIDD:PXR0154', 'Lopac0_000900', 'Oprea1_714707', 'SCHEMBL13462', 'SCHEMBL21350', 'BSPBio_000221', 'BSPBio_001030', 'BSPBio_002460', 'KBioGR_000370', 'KBioGR_001315', 'KBioSS_000370', 'KBioSS_001595', 'MLS000038002', 'MLS001148207', 'MLS001304054', 'MLS004774122', 'DivK1c_000369', 'SPECTRUM1500491', 'SPBio_001293', 'SPBio_002142', 'Piroxicam (JP17/USP/INN)', 'BPBio1_000245', 'GTPL7273', 'Piroxicam, >=98% (TLC)', 'SCHEMBL3703617', 'PIROXICAM [ORANGE BOOK]', 'CHEMBL1518938', 'BCBcMAP01_000176', 'BDBM85245', 'HMS501C11', 'KBio1_000369', 'KBio2_000370', 'KBio2_001595', 'KBio2_002938', 'KBio2_004163', 'KBio2_005506', 'KBio2_006731', 'KBio3_000719', 'KBio3_000720', 'KBio3_001680', 'M01AC01', 'M02AA07', 'S01BC06', 'NINDS_000369', 'Piroxicam 1.0 mg/ml in Methanol', 'Bio1_000363', 'Bio1_000852', 'Bio1_001341', 'Bio2_000355', 'Bio2_000835', 'GLXC-26155', 'GLXC-26156', 'HMS1362D11', 'HMS1568L03', 'HMS1792D11', 'HMS1920H22', 'HMS1990D11', 'HMS2089B06', 'HMS2092A05', 'HMS2095L03', 'HMS2231G03', 'HMS3262D22', 'HMS3267I03', 'HMS3369B07', 'HMS3403D11', 'HMS3414H17', 'HMS3429L03', 'HMS3655C04', 'HMS3678H15', 'HMS3712L03', 'HMS3884C08', 'Pharmakon1600-01500491', 'BCP02919', 'HY-B0253', 'NSC_4856', 'Tox21_110231', 'Tox21_200151', 'Tox21_500900', 'CCG-36403', 'NSC757284', 's1713', 'STK177288', 'AKOS000714958', 'AKOS025312555', 'AKOS026749939', 'Tox21_110231_1', 'AM84917', 'DB00554', 'KS-5322', 'LP00900', 'NSC-757284', 'SDCCGSBI-0050875.P005', '(4-hydroxy-2-methyl-1,1-dioxobenzo[e]1,2-thiazin-3-yl)-N-(2-pyridyl)carboxamid e', '(4-Hydroxy-2-methyl-1,1-dioxobenzo[e]1,2-thiazin-3-yl)-N-(2-pyridyl)carboxamide', 'IDI1_000369', 'IDI1_002110', 'NCGC00015823-01', 'NCGC00015823-03', 'NCGC00015823-04', 'NCGC00015823-05', 'NCGC00015823-06', 'NCGC00015823-07', 'NCGC00015823-08', 'NCGC00015823-09', 'NCGC00015823-10', 'NCGC00015823-11', 'NCGC00015823-12', 'NCGC00015823-13', 'NCGC00015823-14', 'NCGC00015823-15', 'NCGC00015823-17', 'NCGC00015823-18', 'NCGC00015823-20', 'NCGC00015823-29', 'NCGC00021244-03', 'NCGC00021244-05', 'NCGC00021244-06', 'NCGC00021244-07', 'NCGC00021244-08', 'NCGC00021244-09', 'NCGC00188982-01', 'NCGC00257705-01', 'NCGC00261585-01', '(Z)-3-(hydroxy(pyridin-2-ylamino)methylene)-2-methyl-2H-benzo[e][1,2]thiazin-4(3H)-one 1,1-dioxide', 'AC-24190', 'NCI60_022912', 'BCP0726000299', 'SBI-0050875.P004', 'CAS_36322-90-4', 'Piroxicam, meets USP testing specifications', 'EU-0100900', 'NS00015466', 'P1905', 'SW219862-1', 'EN300-70724', 'A19556', 'C01608', 'D00127', 'D70554', 'AB00052074-21', 'AB00052074-22', 'AB00052074_23', 'AB00052074_24', 'Q408676', 'SR-01000000199-3', 'SR-01000000199-5', 'SR-01000000199-9', 'W-106626', 'SR-01000000199-12', 'F0001-2399', 'Piroxicam, British Pharmacopoeia (BP) Reference Standard', 'Z1137167677', 'Piroxicam, European Pharmacopoeia (EP) Reference Standard', 'Piroxicam, United States Pharmacopeia (USP) Reference Standard', 'Piroxicam, Pharmaceutical Secondary Standard; Certified Reference Material', '4-hydroxy-2-methyl-1,1-dioxo-N-(2-pyridyl)-1$l^{6},2-benzothiazine-3-carboxamide', '4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1$l^{6},2-benzothiazine-3-carboxamide', '4-Hydroxy-2-methyl-3-(2-pyridylcarbamoyl)-2H-1,2-benzothiazine 1,1-Dioxide', '4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide1,1-dioxide', '4-Hydroxy-2-methyl-N-2-pyridinyl-2H-1,2-benzothiazine-3-carboxamide1,1-dioxide', '4-Hydroxy-2-methyl-N-2-pyridinyl-2H-1,2-benzothiazine-3-carboximide-1,1-dioxide', 'N-(2-pyridyl)-4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', '3-(Hydroxy[(pyridin-2-yl)amino]methylidene)-2-methyl-3,4-dihydro-2h-1lambda(6),2-benzothiazine-1,1,4-trione', '3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1,4-trione', '3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1,4-trione', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazine -3-carboxamide-1,1-dioxide malonic acid', '4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1?^{6},2-benzothiazine-3-carboxamide', '3,4-Dihydro-2-methyl-4-oxo-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'FT-0630590', 'FT-0673949', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzo-thiazine-3-carboxamide1,1-dioxide', '4-hydroxy-2-methyl-1,1-dioxo-N-(2-pyridyl)-1,2-dihydro-1lambda,2-benzothiazine-3-carboxamide', 'piroxicam', 'Piroxicam', '36322-90-4']	331.062677	1.03767	both	mcebio	pluskal_mce_1D3_E17_id
ZFXYFBGIUFBOJW-UHFFFAOYSA-N	ZFXYFBGIUFBOJW	Cn1c(=O)c2c(nc[nH]2)n(C)c1=O	Cn1c(=O)c2c(nc[nH]2)n(C)c1=O	theophylline	"['theophylline', '58-55-9', '1,3-Dimethylxanthine', 'Elixophyllin', 'Theophylline anhydrous', 'Theophyllin', 'Theolair', 'Nuelin', 'Respbid', 'Theocin', 'Elixophylline', 'Lanophyllin', 'Pseudotheophylline', 'Solosin', 'Theovent', 'Uniphyl', 'Slo-phyllin', 'Theo-dur', 'Armophylline', 'Liquophylline', 'Parkophyllin', 'Accurbron', 'Aerolate', 'Bronkodyl', 'Doraphyllin', 'Elixicon', 'Maphylline', 'Medaphyllin', 'Optiphyllin', 'Teofyllamin', 'Theocontin', 'Theograd', 'Uniphyllin', 'Xantivent', 'Austyn', 'Elixex', 'Teolair', 'Theobid', 'Theofol', 'Theolix', 'Acet-theocin', 'Slo-bid', 'Aerolate III', 'Euphylong', 'Synophylate', 'Theacitin', 'Theophyl-225', 'Duraphyl', 'Sustaire', 'Somophyllin-t', 'Constant-T', 'Teofilina', 'Theochron', 'Asmax', 'Quibron T/SR', 'Theal tablets', '1,3-dimethyl-7H-purine-2,6-dione', 'Theophylline, anhydrous', 'Bronkodyl SR', 'Theoclair-SR', 'Theoclear LA', 'Quibron-T', 'Spophyllin retard', 'Aquaphyllin', 'Theophyline', 'Theoclear 80', 'Theodur', 'Theostat 80', 'Theo-11', '3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione', 'Choledyl SA', 'Synophylate-L.A. Cenules', 'Theo-Dur-Sprinkle', 'Elixomin', 'Theodel', 'Theolixir', 'Theophyl', 'LaBID', 'Elixophyllin SR', 'Theophylline-SR', 'Pro-vent', 'Somophyllin-CRT', 'Theo-24', 'Aerolate SR', 'Theophyl-SR', 'Somophyllin-DF', 'Theona P', 'Uni-Dur', 'Theoclear-80', 'Quibron-T/SR', 'T-Phyl', 'Pulmidur', 'Theoclear-200', 'Teonova', 'Unifyl', 'Theolair-SR', 'Theobid Jr.', 'GS 2591A', 'Euphylline', 'Theoclear L.A.-130', 'C7H8N4O2', 'Bronkotabs', 'Xanthine, 1,3-dimethyl-', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'Theo-Organidin', 'NSC 2066', '1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'X 115', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-', 'CCRIS 4729', '1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'HSDB 3399', 'Doxophylline metabolite m3', 'Theophylline melting point standard', 'Theal tabl.', 'NSC-2066', 'EINECS 200-385-7', 'Purine-2,6(1H,3H)-dione, 1,3-dimethyl-', 'UNII-0I55128JYK', 'Theophylline,anhydrous', 'DTXSID5021336', 'CHEBI:28177', 'AI3-50216', '0I55128JYK', '2,6-Dihydroxy-1,3-dimethylpurine', '1,3-dimethyl-1H-purine-2,6(3H,9H)-dione', 'Cetraphylline', 'Etheophyl', 'Aerobin', 'MFCD00079619', 'Theopek', 'Theospan', 'CHEMBL190', 'Theophylline [USP]', 'NSC-757346', '1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine', 'Theophylline-1,3-15N2-2-13C', 'AEROLATE JR', '1246816-25-0', 'MLS000069390', 'DTXCID001336', '1,3-Dimethylxanthine;Theo-24', '75448-53-2', 'Diffumal', 'Egifilin', 'Physpan', 'THEOCLEAR-100', 'LASMA', 'NSC2066', 'EC 200-385-7', '84718-95-6', '58-55-9 (ANHYDROUS)', 'Theophylline (1,3-dimethylxanthine)', 'Theophylline-1,3-15N2,13C', 'THEOCLEAR L.A.-260', 'Teofilina [Polish]', 'NCGC00018117-07', 'NCGC00018117-17', 'Mudrane', 'SMR000058537', 'Talotren', 'Teosona', 'Theokin', 'Theotard', 'Hylate', 'Theobid Duracap', 'Theophylline (USP)', 'Nuelin SA', 'Bronchodid Duracap', 'Uniphyllin continus', '50857-74-4', 'THEOPHYLLINE (USP-RS)', 'THEOPHYLLINE [USP-RS]', '1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-', 'THEOPHYLLINE (II)', 'Teocen 200', 'UNII-C137DTR5RG', 'THEOPHYLLINE (IARC)', 'Elixophyllin(e)', 'Theodur G', 'CAS-58-55-9', 'THEOPHYLLINE AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Theolair (TN)', 'Elixophyllin (TN)', 'Uniphyl (TN)', 'THEOPHYLLINE (EP IMPURITY)', 'Quibron-t (TN)', 'Theodur G (TN)', 'THEOPHYLLINE 0.04% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.08% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.16% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.2% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.32% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.4% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE (USP MONOGRAPH)', 'DIMENHYDRINATE IMPURITY A (EP IMPURITY)', 'DIMENHYDRINATE IMPURITY A [EP IMPURITY]', 'PENTOXIFYLLINE IMPURITY C (EP IMPURITY)', 'PENTOXIFYLLINE IMPURITY C [EP IMPURITY]', 'Anhydrous, Theophylline', 'NSC 757346', 'SR-01000075195', 'CAFFEINE IMPURITY A (EP IMPURITY)', 'Theo-24 (TN)', 'DICURIN PROCAINE COMPONENT THEOPHYLLINE', 'DIPROPHYLLINE IMPURITY B (EP IMPURITY)', 'Liquoplylline', 'Duraphy', 'Telbans', 'THEOPHYLLINE MONOHYDRATE (EP MONOGRAPH)', 'Physpa', 'Unidur', 'THEOPHYLLINE COMPONENT OF DICURIN PROCAINE', 'MERSALYL-THEOPHYLLINE COMPONENT THEOPHYLLINE', 'Unicontin CR', 'CAFFEINE MONOHYDRATE IMPURITY A (EP IMPURITY)', '4eoh', 'Aescin-IIA', 'Theophylline form II', 'theophylline solu-tion', 'component of Primatene', 'Xanthine,3-dimethyl-', 'Opera_ID_76', 'Spectrum_001038', 'Theophylline (JP17)', '2a3a', 'Prestwick0_000820', 'Prestwick0_000873', 'Prestwick1_000820', 'Prestwick1_000873', 'Prestwick2_000820', 'Prestwick2_000873', 'Prestwick3_000820', 'Prestwick3_000873', 'Spectrum2_000842', 'Spectrum3_000672', 'Spectrum4_000353', 'Spectrum5_001232', 'THEOPHYLLINE [MI]', '8-(2-Furyl)theophylline', 'UPCMLD-DP123', 'component of Theo-Organidin', 'SCHEMBL4915', 'Theophylline Anhydrous,(S)', '1,3-dimethyl-1,3,7-trihydropurine-2,6-dione', 'Lopac0_000014', 'BSPBio_000719', 'BSPBio_000945', 'BSPBio_002363', 'component of Dicurin Procaine', 'GTPL413', 'KBioGR_000785', 'KBioSS_001518', 'Pentoxifylline EP Impurity F', 'MLS002152943', 'MLS002153487', 'MLS004491910', 'MLS006011970', 'BIDD:ER0557', 'BIDD:GT0151', 'DivK1c_000203', 'SPECTRUM1500568', 'THEOPHYLLINE [WHO-DD]', 'SPBio_000823', 'SPBio_002640', 'SPBio_002866', 'BPBio1_000791', 'BPBio1_001041', 'SCHEMBL8312163', 'DIMENHYDRINATE IMPURITY A', 'component of Tedral (Salt/Mix)', 'UPCMLD-DP123:001', 'BCBcMAP01_000071', 'BDBM10847', 'BDBM82053', 'component of Quibron (Salt/Mix)', 'HMS500K05', 'KBio1_000203', 'KBio2_001518', 'KBio2_004086', 'KBio2_006654', 'KBio3_001583', 'component of Hecadrol (Salt/Mix)', 'NINDS_000203', 'Theophylline, 1mg/ml in Methanol', 'HMS1921E03', 'HMS2089A06', 'HMS2092M05', 'HMS2233E16', 'HMS3259O06', 'HMS3369N14', 'Pharmakon1600-01500568', 'component of Primatene (Salt/Mix)', 'BCP30664', 'component of Bronkotabs (Salt/Mix)', 'HY-B0809', 'STR01537', 'Theophylline 1.0 mg/ml in Methanol', 'Theophylline, >=99.0% (HPLC)', 'Tox21_110827', 'Tox21_202375', 'Tox21_300028', 'CCG-20301', 'HB2849', 'NSC757346', 'PDSP1_001018', 'PDSP1_001234', 'PDSP2_001002', 'PDSP2_001218', 'THEOPHYLLINE ANHYDROUS [HSDB]', 'THEOPHYLLINE,ANHYDROUS [VANDF]', 'AKOS000120961', 'AKOS005434016', 'component of Quibron Plus (Salt/Mix)', 'Tox21_110827_1', 'component of Quibron-T/SR (Salt/Mix)', 'component of Theo-organdin (Salt/Mix)', 'component of Theolair plus (Salt/Mix)', 'CS-4158', 'DB00277', 'NC00542', 'Purine-2,3H)-dione, 1,3-dimethyl-', 'SDCCGMLS-0066620.P001', 'SDCCGSBI-0050003.P005', 'component of Theo-Organidin (Salt/Mix)', 'IDI1_000203', 'SMP1_000291', 'component of Slo-phyllin GG (Salt/Mix)', 'NCGC00018117-01', 'NCGC00018117-02', 'NCGC00018117-03', 'NCGC00018117-04', 'NCGC00018117-05', 'NCGC00018117-06', 'NCGC00018117-08', 'NCGC00018117-09', 'NCGC00018117-10', 'NCGC00018117-11', 'NCGC00018117-12', 'NCGC00018117-13', 'NCGC00018117-14', 'NCGC00018117-15', 'NCGC00018117-16', 'NCGC00018117-18', 'NCGC00018117-19', 'NCGC00018117-20', 'NCGC00018117-23', 'NCGC00018117-37', 'NCGC00022112-03', 'NCGC00022112-04', 'NCGC00022112-05', 'NCGC00022112-07', 'NCGC00022112-08', 'NCGC00022112-09', 'NCGC00022112-10', 'NCGC00022112-11', 'NCGC00022112-12', 'NCGC00254040-01', 'NCGC00259924-01', 'WLN: T56 BM DN FNVNVJ F1 H1', 'AC-20328', 'component of Dicurin Procaine (Salt/Mix)', 'NCI60_001736', 'SMR003435989', 'SY066799', 'Theophylline, anhydrous, >=99%, powder', 'component of Primatene tablets (Salt/Mix)', 'Purine,6(1H,3H)-dione, 1,3-dimethyl-', 'SBI-0050003.P004', 'component of Mudrane GG elixir (Salt/Mix)', 'Theophylline 100 microg/mL in Acetonitrile', '1H-Purine-2, 3,7-dihydro-1,3-dimethyl-', 'AB00052106', 'NS00010258', 'T0179', 'EN300-21503', 'aminophylline|choline theophyllinate|guaifylline', 'C07130', 'D00371', 'D85002', 'AB00052106-20', 'AB00052106-22', 'AB00052106-23', 'AB00052106_24', 'AB00052106_25', 'AB00052106_26', 'A900445', 'L000595', 'Q407308', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #', 'Q-201819', 'SR-01000075195-1', 'SR-01000075195-3', 'SR-01000075195-5', 'BRD-K97799481-001-02-0', 'BRD-K97799481-001-12-9', 'BRD-K97799481-002-03-6', 'F2173-0145', 'Z203045518', '3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrate', 'A3133D49-AAB6-49A1-B60B-B5198F327D3F', 'Theophylline, British Pharmacopoeia (BP) Reference Standard', 'Theophylline, European Pharmacopoeia (EP) Reference Standard', 'Theophylline melting point standard, United States Pharmacopeia (USP) Reference Standard', 'Theophylline, Pharmaceutical Secondary Standard; Certified Reference Material', 'Theophylline;1,3-Dimethylxanthine; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione', '8061-56-1', 'InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9', 'Theo-24;1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione ;1,3-Dimethylxanthine;1,3-dimethyl-xanthin', 'Theophylline melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'Theophylline, certified reference material, United States Pharmacopeia (USP) Reference Standard', 'Tefamin', 'Theophylline Anhydrous, USP', 'Theophylline-[1,3-15N2,13C]', 'STK397040', 'Theophylline-[1,3-15N2,2-13C]', 'DB-053224', 'FT-0631259', 'FT-0675140', '1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione', '1,3-Dimethyl-6-hydroxy-1,3-dihydro-2H-purin-2-one', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, mo', ""(8alpha, 9S)-10,11-Dihydro-6'-methoxycinchonan-9-amine trihydrochloride, min. 90%"", '317-34-0', 'Aminophylline', 'Aminophyllin', 'Cardophyllin', 'Phyllocontin', 'Syntophyllin', 'Theophyllamine', 'Linampheta', 'Somophyllin', 'Truphylline', 'Theophylline ethylenediamine', 'Aminodur', 'Aminocardol', 'Cardiofilina', 'Cardophylin', 'Diaphylline', 'Diuxanthine', 'Ethophylline', 'Eurphyllin', 'Genophyllin', 'Inophylline', 'Metaphyllin', 'Metaphylline', 'Methophylline', 'Neophyiline', 'Norofilina', 'Peterphyllin', 'Phylcardin', 'Phyllindon', 'Stenovasan', 'Theolamine', 'Theophyldine', 'Theophyllaminum', 'Thephyldine', 'Variaphylline', 'Vasofilina', 'Cardiomin', 'Cariomin', 'Diophllin', 'Euufillin', 'Grifomin', 'Lasodex', 'Lixaminol', 'Minaphil', 'Miofilin', 'Theodrox', 'Theolone', 'Carena', 'Aminophyllinum', 'Diaphilline', 'Diophyllin', 'Eufilina', 'Euphyllin', 'Euphyllinum', 'Euufilin', 'Theomin', 'Theophyllaminium', 'DOBO', 'Rectalad aminophylline', 'Theophyline ethylenediamine', 'Aminodur dura-tabs', 'Theophyllin aethylendiamin', 'Ammophyllin', 'Aminofilina', 'Aminofillina', 'Somophyllin O', 'Aminophylline ethylenediamine', 'Rectalad-aminophylline', 'Theophyllin ethylenediamine', 'Dura-Tab S.M. Aminophylline', 'Etilen-xantisan tabl.', 'BY 108', 'TH/100', 'Theophylline compound with ethylenediamine', 'Theophylline, compd with ethylenediamine (2:1)', 'Theophylline-Ethylenediamine Anhydrous', 'Theophylline compound with ethylenediamine (2:1)', 'Aminophylline (Truphylline)', 'Theophylline-ethylenediamine', '27Y3KJK423', 'NSC-7919', 'Aminophylline Anhydrous', 'Aminophylline Dye Free', '1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione compound with ethane-1,2-diamine (2:1)', 'Eufilina [Polish]', 'Aminofillina [DCIT]', 'Aminofilina [Spanish]', 'Somopphyllin', 'Dura-tab sm aminophylline', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione hemiethane-1,2-diamine salt', 'Aminofilina [INN-Spanish]', 'Aminophyllinum [INN-Latin]', 'Pulmophyllin (new)', 'Mudrane GG Tablets', 'Pulmophylline (new)', 'HSDB 221', 'Theophyllinum et ethylendiaminum', 'Mudrane GG-2 Tablets', 'Theophyllin aethylendiamin [German]', 'NSC 7919', 'EINECS 206-264-5', 'UNII-27Y3KJK423', 'Etilen-Xantisan', 'AMINOPHYLLINE IN SODIUM CHLORIDE 0.45%', 'Prestwick_93', 'Somophyllin (TN)', 'Aminophylline [USP:INN:BAN:JAN]', 'MFCD00013221', '1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine', 'Ammonium Carbonate NF', 'Aminophylline, anhydrous', 'AMINOPHYLLINE IN SODIUM CHLORIDE 0.45% IN PLASTIC CONTAINER', 'Lopac-A-1755', 'Aminophylline (USP/INN)', 'AMINOPHYLLINE [MI]', 'AMINOPHYLLINE [INN]', 'SCHEMBL5037', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd with 1,2-ethanediamine (2:1)', 'AMINOPHYLLINE [HSDB]', 'AMINOPHYLLINE [INCI]', 'AMINOPHYLLINE [VANDF]', 'AMINOPHYLLINE [MART.]', 'Aminophylline Anhydrous Powder', 'AMINOPHYLLINE [WHO-DD]', 'AMINOPHYLLINE [WHO-IP]', 'CHEBI:2659', 'Aminophylline, >=98%, powder', 'CHEMBL1370561', 'DTXSID40883359', 'Theophylline ethylenediamine (TN)', 'HMS1570D21', 'HMS2097D21', 'HMS3260C09', 'HMS3655A19', 'HMS3714D21', 'HMS3884G06', 'AMINOPHYLLINE [ORANGE BOOK]', 'BCP23387', 'HY-B0140', 'Tox21_500014', 'AMINOPHYLLINE [USP MONOGRAPH]', 's1673', 'AMINOPHYLLINUM [WHO-IP LATIN]', 'AKOS015951253', 'AKOS015960458', 'THEOPHYLLINE AND ETHYLENEDIAMINE', 'BCP9000293', 'CCG-220820', 'CCG-221318', 'CS-1936', 'DB01223', 'KS-5340', 'LP00014', 'Aminophylline(Phyllocontin, Truphylline)', 'NCGC00016113-01', 'NCGC00016113-02', 'NCGC00016113-03', 'NCGC00093539-01', 'NCGC00260699-01', '95646-60-9', 'AC-11138', 'BA166016', 'CAS-317-34-0', 'BCP0726000247', 'A2805', 'EU-0100014', 'FT-0622295', 'SW199286-2', 'A 1755', 'D00227', 'I10006', 'A875823', 'EN300-18532624', 'Q471763', 'SR-01000872628', 'THEOPHYLLINE-ETHYLENEDIAMINE [EP MONOGRAPH]', 'SR-01000872628-1', 'W-106881', 'THEOPHYLLINE-ETHYLENEDIAMINE ANHYDROUS [EP IMPURITY]', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dionehemiethane-1,2-diaminesalt', '1,3-dimethyl-1H-purine-2,6(3H,7H)-dione compound with ethane-1,2-diamine (2:1)', '1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione - ethane-1,2-diamine (2:1)', '1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione compound with ethane-1,2-diamine (2:1)', '3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, compd with 1,2-ethanediamine (2:1)', 'bis(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione); ethane-1,2-diamine', 'theophylline', 'Aminophylline', '317-34-0']"	180.064725	0.3316599999999997	both	mcebio	pluskal_mce_1D3_E17_id
AHJRHEGDXFFMBM-UHFFFAOYSA-N	AHJRHEGDXFFMBM	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	Palbociclib	['Palbociclib', '571190-30-2', 'PD-0332991', 'Ibrance', 'PD0332991', 'PD 0332991', 'UNII-G9ZF61LE7G', '6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'Palbociclib free base', 'G9ZF61LE7G', 'CHEBI:85993', 'PD 332991', '571190-30-2 (free base)', 'MFCD11840850', '6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one', 'Palbociclib(PD0332991)', 'LQQ', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-', '2euf', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO(PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO)-8H-PYRIDO(2,3-D)PYRIMIDIN-7-ONE', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one', 'Palbociclib [USAN]', 'PD-332991', '571190-30-2 pound not827022-32-2', 'Palbociclib [USAN:INN]', 'palbociclibum', '[d8]-Palbociclib', 'Ibrance (TN)', 'Palbociclib- Bio-X', 'Kinome_3823', 'Kinome_3824', 'PALBOCICLIB [MI]', '6-acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8h-pyrido[2,3-d]pyrimidin-7-one hydrochloride', 'PALBOCICLIB [INN]', 'PALBOCICLIB [JAN]', 'Palbociclib (JAN/USAN)', 'PALBOCICLIB [WHO-DD]', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one', 'SCHEMBL462630', 'BDBM6309', 'CHEMBL189963', 'GTPL7380', 'PD 0332991 (Palbociclib)', 'DTXSID40972590', 'EX-A408', 'L01XE33', 'PALBOCICLIB [ORANGE BOOK]', '2euf; PD 0332991', 'AHJRHEGDXFFMBM-UHFFFAOYSA-N', 'OTAVA-BB 1115529', 'BCPP000125', 'HMS3265M09', 'HMS3265M10', 'HMS3265N09', 'HMS3265N10', 'HMS3744G13', 'AMY14886', 'BCP09274', 'BCP18381', 'NSC758247', 'NSC772256', 'NSC800815', 'PD 991', 's4482', 'AKOS022205241', 'BCP9001058', 'DB09073', 'NSC-758247', 'NSC-772256', 'NSC-800815', 'SB40426', 'Pyrido-[2,3-d]-pyrimidin-7-one 43', 'NCGC00263129-01', 'NCGC00263129-08', 'NCGC00263129-21', 'NCGC00263129-22', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'AC-25485', 'AS-17016', 'BP166224', 'HY-50767', 'SY026143', 'A8153', 'FT-0697059', 'NS00069617', 'D10372', 'EN300-18531248', 'PD 0332991,PD0332991', 'BRD-K51313569-001-01-1', 'Q15269707', 'Z2216894329', '6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[6,5-d]pyrimidin-7-one', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)-pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one', '8-cyclopentyl-6-acetyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'A14427', '827022-33-3', 'Palbociclib (isethionate)', 'Palbociclib Isethionate', 'PD0332991 Isethionate', 'PD 0332991 isethionate', 'Palbociclib (PD0332991) Isethionate', 'UNII-W1NYL2IRDR', 'W1NYL2IRDR', 'Palbociclib Isethionate [USAN]', '827022-33-3 (isethionate)', '6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one 2-hydroxyethanesulfonate', 'PF-00080665-73', 'PD 0332991-0054', 'PF-0008066573', 'PD-03329910054', '6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one 2-hydroxyethane-1-sulfonate', 'PD-0332991-0054', 'Palbociclib isethionate (USAN)', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-hydroxyethanesulfonic acid', 'Palbociclib isethiolate', 'PD-0332991 isethionate', 'MLS006011191', 'CHEMBL2364621', 'SCHEMBL19615412', 'AMY1855', 'DTXSID60231974', 'BCP09567', 'EX-A5791', 'HY-A0065', 'PALBOCICLIB ISETHIOLATE [MI]', 'MFCD22666589', 's1579', 'AKOS024458348', 'CCG-270106', 'SB17314', 'PALBOCICLIB ISETHIONATE [WHO-DD]', 'PD 0332991 (Palbociclib) Isethionate', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one,2-hydroxyethanesulfonic acid', 'AC-30140', 'AS-16316', 'SMR004702960', 'DB-119974', 'FT-0697063', 'D10652', 'PD 0332991 isethionate, >=98% (HPLC)', 'A857499', '827022-33-3, 571190-30-2(free base)', 'Q27292194', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO(PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE MONO(2-HYDROXYETHANESULFONATE)', '6-acetyl-8-cyclopentyl-5-methyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one 2-hydroxyethanesulfonate', '6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one isethionate salt', 'Palbociclib', 'Palbociclib (isethionate)', '827022-33-3']	447.238273	2.18604	positive	mcebio	pluskal_mce_1D3_E17_id
HPNSFSBZBAHARI-RUDMXATFSA-N	HPNSFSBZBAHARI	COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C	COc1c(C/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C	mycophenolic acid	['mycophenolic acid', '24280-93-1', 'Mycophenolate', 'Melbex', 'Myfortic', 'Mycophenolsaeure', '483-60-3', 'Lilly-68618', 'Acido micofenolico', 'Micofenolico acido', '(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid', 'NSC-129185', 'Acide mycophenolique', 'Acidum mycophenolicum', '6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid', 'CCRIS 5565', 'NSC 129185', 'Ly 68618', '(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid', 'UNII-HU9DX48N0T', 'EINECS 246-119-3', 'HU9DX48N0T', '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid', '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid', 'DTXSID4041070', 'Acido micofenolico [INN-Spanish]', 'CHEBI:168396', 'Acide mycophenolique [INN-French]', 'Acidum mycophenolicum [INN-Latin]', '6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methylhex-4-enoic acid', 'Mycophenolic Acid (MPA)', 'MFCD00036814', 'NSC129185', 'Lilly 68618', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (E)-', 'CHEMBL866', '4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, (E)-', '4-Methyl-5-methoxy-7-hydroxy-6-(5-carboxy-3-methylpent-2-en-1-yl)-phthalide (E)-', '6-(1,3-Dihydro-7-hydroxy-5-methoxy-4-methyl-1-oxoisobenzofuran-6-yl)-4-methyl-4-hexanoic acid', '6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid (E)-', 'Myfortic (mycophenolate sodium)', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)-', 'DTXCID2021070', 'EC 246-119-3', 'TNP00198', 'RS-61443 [AS MOFETIL]', 'NCGC00016786-01', 'CAS-24280-93-1', 'Mycophenolic acid 100 microg/mL in Acetonitrile', '6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid', '4-Hexenoic acid,6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)-', 'Acido micofenolico (INN-Spanish)', 'MYCOPHENOLIC ACID (MART.)', 'MYCOPHENOLIC ACID [MART.]', 'Acide mycophenolique (INN-French)', 'Acidum mycophenolicum (INN-Latin)', 'Mycophenoic acid', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid', 'Micofenolico acido [Spanish]', '(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic Acid (Mycophenolic Acid)', '(E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid', 'MOA', 'SMR000471887', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid', 'SR-01000597602', 'MYCOPHENOLATE MOFETIL IMPURITY F (EP IMPURITY)', 'MYCOPHENOLATE MOFETIL IMPURITY F [EP IMPURITY]', 'Mycophenolsaure', 'mycophenilic acid', 'mycophenolic-acid', '(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic Acid; Mycophenolate Mofetil Imp. F (EP); Mycophenolic Acid; Mycophenolate Mofetil Impurity F', 'Prestwick_817', 'EINECS 207-595-8', 'Mycophenolic acid [USAN:INN:BAN]', 'MPA - Mycophenolate', 'Tocris-1505', '1jr1', 'starbld0040186', 'Mycophenolic acid (TN)', 'Prestwick2_000556', 'Prestwick3_000556', 'Spectrum5_001654', 'UPCMLD-DP028', '4-Hexenoic acid, (E)-', 'Mycophenolate;RS-61443', 'SCHEMBL4549', 'Mycophenolic (Mycophenolate)', 'Mycophenolic acid, >=98%', 'BSPBio_000631', 'BSPBio_002534', 'MYCOPHENOLATE [VANDF]', 'MLS001074701', 'MLS002222265', 'MLS002695945', 'BIDD:GT0456', 'SPECTRUM1500674', 'MYCOPHENOLIC ACID [MI]', 'BPBio1_000695', 'GTPL6832', 'MEGxm0_000120', 'Mycophenolic acid (USAN/INN)', 'SCHEMBL2514376', 'Mycophenolate; Myfortic; Melbex', 'MYCOPHENOLIC ACID [INN]', 'MYCOPHENOLIC ACID [USAN]', 'UPCMLD-DP028:001', 'ACon0_000960', 'ACon1_000496', 'BDBM19264', 'CHEBI:92545', 'HMS500H08', 'EX-A975', 'L04AA06', 'MYCOPHENOLIC ACID [VANDF]', 'HMS1569P13', 'HMS1921A18', 'HMS2089A17', 'HMS2092G22', 'HMS2096P13', 'HMS2268H22', 'HMS3403P09', 'HMS3412F09', 'HMS3676F09', 'Pharmakon1600-01500674', 'MYCOPHENOLIC ACID [WHO-DD]', 'AMY40494', 'BCP05321', 'HY-B0421', 'Tox21_110610', 'BBL034696', 'CCG-39914', 'HB3987', 'NSC757424', 's2487', 'STL419986', 'Mycophenolic acid, analytical standard', 'AKOS015888214', 'Tox21_110610_1', 'AC-4491', 'BCP9000970', 'DB01024', 'DS-1638', 'MYCOPHENOLIC ACID [ORANGE BOOK]', 'NSC-757424', 'SDCCGMLS-0066618.P001', '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid', 'IDI1_000146', 'NCGC00016786-02', 'NCGC00016786-03', 'NCGC00016786-04', 'NCGC00016786-05', 'NCGC00016786-06', 'NCGC00016786-07', 'NCGC00016786-08', 'NCGC00016786-09', 'NCGC00016786-10', 'NCGC00016786-11', 'NCGC00016786-12', 'NCGC00016786-15', 'NCGC00025190-01', 'NCGC00025190-02', 'NCGC00025190-03', 'NCGC00025190-04', 'NCGC00025190-05', 'NCGC00025190-07', 'NCGC00025190-08', 'NCGC00025190-09', 'NCGC00025190-10', '(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxohydroisobenzofuran-5-yl)-4-methylhex -4-enoic acid', '-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (E)-', 'BM164624', 'Mycophenolic Acid - CAS 24280-93-1', 'SBI-0051945.P003', 'A-249', 'M2216', 'NS00000399', 'SW196951-2', 'C20380', 'D05096', 'EN300-122327', 'M 5255', 'M02087', 'AB00052466-13', 'AB00052466-14', 'AB00052466_15', 'AB00052466_16', 'EN300-1273238', 'A817192', 'Mycophenolate mofetil impurity, mycophenolic acid-', 'Q420553', 'SR-01000597602-1', 'SR-01000597602-3', 'SR-01000597602-4', 'BRD-K63750851-001-06-6', 'BRD-K63750851-001-13-2', 'Z2315575694', 'MYCOPHENOLATE MOFETIL IMPURITY, MYCOPHENOLIC ACID- [USP IMPURITY]', 'MYCOPHENOLATE MOFETIL IMPURITY, MYCOPHENOLIC ACID-(USP IMPURITY)', 'Mycophenolic acid, powder, BioReagent, suitable for cell culture, >=98%', '6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid;NSC 129185', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthanlanyl)-4-methyl-4-hexanoic acid', '(E)-6-(1,3-dihydro-4-hydroxy-6- methoxy-7-methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoic acid', '(E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoic acid', '1162256-90-7', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)- (9CI)', '4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, (E)- (8CI)', '4-Hexenoic acid,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5- isobenzofuranyl)-4-methyl-, (E)-', 'E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid', '(Z)-Mycophenolic Acid', 'ACT02623', '4-Methyl-6-[3-oxo-7-methyl-4-hydroxy-6-methoxy-1,3-dihydroisobenzofuran-5-yl]-4-hexenoic acid', 'mycophenolic acid', 'Mycophenolic acid', '24280-93-1']	320.125988	1.58956	both	mcebio	pluskal_mce_1D3_E17_id
AZSNMRSAGSSBNP-XPNPUAGNSA-N	AZSNMRSAGSSBNP	CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2	CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	Ivermectin B1a	"['Ivermectin B1a', 'IVERMECTIN', 'Dihydroavermectin B1a', '70288-86-7', '71827-03-7', '22,23-Dihydroavermectin B1a', '70161-11-4', 'Ivermectin Component B1a', 'avermectin H2B1a', 'Ivermectin B1a-d2', 'MK-933', '5-O-demethyl-22,23-dihydroavermectin A1a', 'DTXSID8023181', 'CHEBI:63941', '91Y2202OUW', ""(2ae,4e,5's,6s,6'r,7s,8e,11r,13r,15s,17ar,20r,20ar,20bs)-6'-[(2s)-Butan-2-Yl]-20,20b-Dihydroxy-5',6,8,19-Tetramethyl-17-Oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-Tetradecahydro-2h,7h-Spiro[11,15-Methanofuro[4,3,2-Pq][2,6]benzodioxacyclooctadecine-13,2'-Pyran]-7-Yl 2,6-Dideoxy-4-O-(2,6-Dideoxy-3-O-Methyl-Alpha-L-Arabino-Hexopyranosyl)-3-O-Methyl-Alpha-L-Arabino-Hexopyranoside"", ""(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"", 'C48H74O14', 'UNII-91Y2202OUW', '22,23-Dihydroavermectin B(1)a', 'NCGC00163233-01', ""(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside"", 'Ivermectin (IVM)', 'IVM', 'EINECS 276-046-2', 'dihydro avermectin Bla', 'BRN 4643153', 'H2B1a', 'Prestwick3_000156', 'Ivermectin (MK-0933)', 'Ivermectin B1a (>85%)', 'BSPBio_000292', 'SCHEMBL312795', 'BPBio1_000322', 'CHEMBL263291', 'DTXCID303181', 'CHEBI:94551', 'AZSNMRSAGSSBNP-XPNPUAGNSA-N', 'HMS2089M09', 'HMS2095O14', 'HMS3712O14', 'WCA82703', 'Tox21_112034', 'BDBM50409816', 'HB1958', 'MFCD00869511', 's1351', 'AKOS027470116', 'IVERMECTIN COMPONENT B1A [MI]', 'AC-6014', 'AT36525', 'CCG-220156', 'NCGC00186639-01', 'NCGC00186639-03', 'AS-14167', 'BI166167', 'CAS-71827-03-7', 'HY-126937', 'AB00513813', 'CS-0108408', 'NS00000160', '22,23-DIHYDROAVERMECTIN B1A; IVERMECTIN', 'AB00513813-02', 'AB00513813-03', 'AB00513813_04', 'Avermectin A1a, 22,23-dihydro-5-O-demethyl-', 'Ivermectin, Antibiotic for Culture Media Use Only', 'Q-201262', 'BRD-K24652731-001-02-7', 'BRD-K85554912-001-08-9', 'Q27132923', 'Ivermectin, British Pharmacopoeia (BP) Reference Standard', 'Ivermectin, European Pharmacopoeia (EP) Reference Standard', 'Ivermectin, United States Pharmacopeia (USP) Reference Standard', 'Ivermectin, Pharmaceutical Secondary Standard; Certified Reference Material', ""(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17"", ""-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy"", ""clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside"", '22,23-Dihydro-5-O-demethylavermectin A1a', 'MFCD30496678', 'Ivermectin B1a', 'Ivermectin', '70288-86-7']"	874.507857	5.601400000000008	negative	mcebio	pluskal_mce_1D3_E17_id
UREBDLICKHMUKA-CXSFZGCWSA-N	UREBDLICKHMUKA	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	dexamethasone	['dexamethasone', '50-02-2', 'Decadron', 'Maxidex', 'Hexadecadrol', 'Dexamethazone', 'Dexasone', 'Hexadrol', 'Aeroseb-Dex', 'Fluormethylprednisolone', 'Desametasone', 'Superprednol', 'Visumetazone', 'Cortisumman', 'Decaderm', 'Decaspray', 'Dexacortal', 'Dexacortin', 'Gammacorten', 'Millicorten', 'Oradexon', 'Auxiron', 'Calonat', 'Dexason', 'Dexone', 'Prednisolone F', 'Dectancyl', 'Deltafluorene', 'Desamethasone', 'Desameton', 'Fortecortin', 'Mediamethasone', 'Mymethasone', 'Decalix', 'Dekacort', 'Dexacort', 'Dexameth', 'Dinormon', 'Loverine', 'Luxazone', 'Azium', 'Dexa-Scheroson', 'Dexa-sine', 'Isopto-Dex', 'Aeroseb-D', 'Anaflogistico', 'Aphtasolon', 'Decacortin', 'Decasone', 'Dergramin', 'Desadrene', 'Deseronil', 'Dexadeltone', 'Dexafarma', 'Dexalona', 'Dexapolcort', 'Dexinolon', 'Dexinoral', 'Dextelan', 'Policort', 'Spoloven', 'Corsone', 'Deronil', 'Dexapos', 'Mexidex', 'Sunia Sol D', 'Bisu DS', 'Dexa Mamallet', 'Dexa-Cortidelt', 'Dexa-Cortisyl', 'Prednisolon F', 'Lokalison F', 'Ocu-trol', 'Dex-ide', 'SK-Dexamethasone', 'Dexamethasonum', 'Dexaprol', 'Fluormone', 'Decagel', 'Dexone 4', 'Hexadrol Elixir', 'Pet Derm III', 'Dexamethasone Intensol', 'Hl-dex', 'Methylfluorprednisolone', 'Dexone 0.5', 'Dexone 1.5', 'Dexametasona', 'Fluorocort', 'Decaject', 'Decameth', 'Dexone 0.75', 'Dexpak', 'Dxms', 'Dexamethasone alcohol', 'Hexadrol Tablets', 'Desametasone [DCIT]', 'Decacort', 'Dexamonozon', 'Dextenza', 'Turbinaire', 'Ozurdex', '9alpha-Fluoro-16alpha-methylprednisolone', 'Dexametasona [INN-Spanish]', 'Dexamethasonum [INN-Latin]', 'Dezone', 'Decadron Tablets, Elixir', 'Azium (Veterinary)', 'Dexametasone', 'Dexamethansone', 'Adexone', 'Osurdex', 'Posurdex', 'Dexycu', 'DexaSite', 'OTO-104', 'Corson', 'MK 125', 'NSC 34521', '16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol', '16alpha-Methyl-9alpha-fluoroprednisolone', '(3H)-Dexamethasone', 'Azimycin (Veterinary)', 'delta1-9alpha-Fluoro-16alpha-methylcortisol', '1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone', 'Naquasone (Veterinary)', 'Tresaderm (Veterinary)', 'CCRIS 7067', 'Diodex', 'DTXSID3020384', 'HSDB 3053', 'ISV-305', 'Zema-Pak', '16-alpha-Methyl-9-alpha-fluoroprednisolone', '9-alpha-Fluoro-16-alpha-methylprednisolone', 'UNII-7S5I7G3JQL', '16-alpha-Methyl-9-alpha-fluoro-delta1-hydrocortisone', 'EINECS 200-003-9', '7S5I7G3JQL', 'MFCD00064136', 'NSC-34521', '16alpha-Methyl-9alpha-fluoro-delta(sup 1)-hydrocortisone', 'DXM [Steroid]', '16-alpha-Methyl-9-alpha-fluoro-delta(sup 1)-hydrocortisone', 'HEMADY', '(11beta,16alpha)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '16-alpha-Methyl-9-alpha-fluoro-1-dehydrocortisol', 'Dexamethasone (GMP)', 'Dexamethasone, topical', 'CHEBI:41879', 'AI3-50934', 'delta(sup 1)-9-alpha-Fluoro-16-alpha-methylcortisol', '9A-FLUORO-16BETA-METHYLPREDNISOLONE', 'Prednisolone, 9alpha-fluoro-16alpha-methyl-', 'DTXCID10384', 'MLS001332507', '16.alpha.-Methyl-9.alpha.-fluoroprednisolone', 'Dexamethasone [USP:INN:BAN:JAN]', 'DXM (Steroid)', '9-Fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', '[3H]-dexamethasone', 'DEXA', '[3H]dexamethasone', 'CIPRODEX COMPONENT DEXAMETHASONE', 'Decaject-L.A.', 'MAXITROL COMPONENT DEXAMETHASONE', 'TOBRADEX COMPONENT DEXAMETHASONE', '(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', 'DEXACIDIN COMPONENT DEXAMETHASONE', 'DEXASPORIN COMPONENT DEXAMETHASONE', 'Aphthasolone', 'DEXAMETHASONE COMPONENT OF CIPRODEX', 'DEXAMETHASONE COMPONENT OF MAXITROL', 'DEXAMETHASONE COMPONENT OF TOBRADEX', 'TOBRADEX ST COMPONENT DEXAMETHASONE', 'DEXAMETHASONE COMPONENT OF DEXACIDIN', 'Dexa-Mamallet', 'DEXAMETHASONE COMPONENT OF DEXASPORIN', 'DEXAMETHASONE COMPONENT OF TOBRADEX ST', '9.alpha.-Fluoro-16.alpha.-methylprednisolone', 'Dexametasona (INN-Spanish)', 'Dexamethasonum (INN-Latin)', '(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'C22H29FO5', 'DEXAMETHASONE (MART.)', 'DEXAMETHASONE [MART.]', '16.alpha.-Methyl-9.alpha.-fluoro-1-dehydrocortisol', 'DEXAMETHASONE (USP-RS)', 'DEXAMETHASONE [USP-RS]', '1-Dehydro-16.alpha.-methyl-9.alpha.-fluorohydrocortisone', 'Dexamethasone (USP:INN:BAN:JAN)', 'DEXAMETHASONE (EP MONOGRAPH)', 'DEXAMETHASONE [EP MONOGRAPH]', 'DEXAMETHASONE (USP MONOGRAPH)', 'DEXAMETHASONE [USP MONOGRAPH]', 'Dexamethasone Base', 'Decadron (TN)', '(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'SMR000857119', 'BETAMETHASONE IMPURITY A (EP IMPURITY)', 'BETAMETHASONE IMPURITY A [EP IMPURITY]', 'dexamethasone (tetramethyl-rhodamine conjugated )', 'Prednisolone, 9.alpha.-fluoro-16.alpha.-methyl-', 'alin', 'Amplidermis', 'Cortidexason', 'Dexafluorene', 'Dexamecortin', 'Dexamethsone', 'Fluorodelta', 'Aacidexam', 'Baycadron', 'Decadrol', 'Dexabliss', 'Dexachel', 'Dexalocal', 'Dexasine', 'Spersadex', '.delta.(sup 1)-9-.alpha.-Fluoro-16-.alpha.-methylcortisol', '16.alpha.-Methyl-9.alpha.-fluoro-.delta.(sup1)-hydrocortisone', 'Dxevo', 'NSC34521', 'TaperDex', 'Aknichthol Dexa', 'Alin Oftalmico', 'Anemul mono', 'Azium Solution', 'Dexium Tablets', 'Azium Powder', 'Dexa-Rhinosan', '.gamma.corten', 'ZoDex', 'Alin Depot', 'Baycuten N', 'Lokalison-F', 'Apo-dexamethasone', 'Decadron DP', 'Dexasone 4mg', 'Alba-Dex', 'Zonometh Solution', 'Dexameth-A-Vet', 'PHL-dexamethasone', 'PMS-dexamethasone', 'TaperDex 6-day', 'TaperDex 7-day', 'Decasone R.p.', 'Dexamethasone-omega', 'NCGC00091019-08', 'Dexasone 0.5mg', 'TaperDex 12-day', 'HiDex 6-day', 'Dexasone 0.75mg', 'Sandoz Dexamethasone', 'Dexamethasone1.5 mg', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11beta,16alpha)-', 'Dexamethasone Solution', 'Dexamethasone Injection', 'DEXYCU KIT', 'Maxidex Ont 0.1%', 'Maxidex Sus 0.1%', 'Azium Boluses 10 mg', 'Dexamethasone 1.5 mg', 'Pet Derm III Tablets', 'Dexameth-A-Vet Injection', 'Spectrum5_002019', 'Azium Tablets 0.25 mg', 'DEXAMETHASONE 6-Day', 'Azium Oral Solution 2 mg', 'DEXAMETHASONE [MI]', 'MolMap_000018', 'DEXAMETHASONE [INN]', 'DEXAMETHASONE [JAN]', 'SCHEMBL3774', '16-alpha-Methyl-9-alpha-fluoro-1,4-pregnadiene-11-beta,17-alpha,21-triol-3,20-dione', '16-alpha-Methyl-9-alpha-fluoro-11-beta,17-alpha,21-trihydroxypregna-1,4-diene-3,20-dione', '4-alpha-Fluoro-16-alpha-methyl-11-beta,17,21-trihydroxypregna-1,4-diene-3,20-dione', '9-alpha-Fluoro-16-alpha-methyl-1,4-pregnadiene-11-beta,17-alpha,21-triol-3,20-dione', 'DEXAMETHASONE [HSDB]', 'BIDD:PXR0060', 'BSPBio_000995', 'DEXAMETHASONE [VANDF]', 'MLS001055412', 'MLS001332508', 'BIDD:ER0494', 'Dexamethasone Sterile Solution', 'sustained-release dexamethasone', 'DEXAMETHASONE [WHO-DD]', 'DEXAMETHASONE [WHO-IP]', 'CHEMBL384467', 'GTPL2768', 'GTPL3447', 'SGCUT00126', '9-Fluoro-16-methylprednisolone', 'Ak Dex Oph Otic Soln 0.1%', 'DEXAMETHASONE [EMA EPAR]', 'BDBM18207', 'Dexamethasone (anti-inflammatory)', 'Dexamethasone (JP17/USP/INN)', '1p93', 'DEXAMETHASONE [GREEN BOOK]', 'HMS1792A17', 'HMS1990A17', 'HMS2089N13', 'HMS2235F08', 'HMS3039L11', 'HMS3259N11', 'HMS3403A17', 'Azium Aqueous Suspension Veterinary', 'DEXAMETHASONE [ORANGE BOOK]', 'AMY28815', 'to_000038', 'Tox21_200122', 'Dexamethasone, >=97.0% (HPLC)', 'HB2521', 'HY-14648G', 'IBI-10090', 'MK-125', 's1322', 'Dexamethasone 1.0 mg/ml in Methanol', 'DEXAMETHASONUM [WHO-IP LATIN]', 'PMS Dexamethasone Elixir 0.5mg/5ml', 'AKOS005259009', 'AKOS015895509', 'CCG-264887', 'CS-1505', 'DB01234', 'KS-1451', 'NC00645', 'alpha -Fluoro-16-alpha -methylcortisol', 'CAS-50-02-2', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-16alpha-methyl-', 'SMP1_000092', 'Dexamethasone, >=98% (HPLC), powder', 'NCGC00091019-01', 'NCGC00091019-02', 'NCGC00091019-03', 'NCGC00091019-04', 'NCGC00091019-05', 'NCGC00091019-06', 'NCGC00091019-07', 'NCGC00091019-23', 'NCGC00257676-01', '(11beta,16alpha)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione labeled with tritium', '(8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]ph', '23495-06-9', '9alpha-fluoro-16alpha-methyl-Prednisolone', 'AC-11056', 'HY-14648', 'NCI60_003067', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, labeled with tritium, (11beta,16alpha)-', 'SMR001227192', 'Fluoro-9alpha Methyl-16alpha Prednisolone', '16alpha -Methyl-9alpha -fluoroprednisolone', '9alpha -Fluoro-16alpha -methylprednisolone', 'Dexamethasone, tested according to Ph.Eur.', 'CS-0626118', 'NS00000344', 'EN300-52607', 'D00292', 'Dexamethasone, meets USP testing specifications', 'Prednisolone, 9alpha -fluoro-16alpha -methyl-', '9.alpha.-Fluoro-16.alpha.-methyl-1,20-dione', 'AB00918428-05', 'AB00918428-08', 'AB00918428-09', 'AB00918428_10', '16alpha -Methyl-9alpha -fluoro-1-dehydrocortisol', '16Alpha-methyl-9alpha-fluoro-delta1-hydrocortisone', 'Dexamethasone, VETRANAL(TM), analytical standard', 'Q422252', '1-Dehydro-16alpha-methyl-0alpha-fluorohydrocortisone', 'delta(Sup1)-9-alpha-fluoro-16-alpha-methylcortisol', 'Q-200939', 'BRD-K38775274-001-02-3', 'BRD-K38775274-001-06-4', 'DEXAMETHASONE ACETATE IMPURITY A [EP IMPURITY]', '1-Dehydro-16alpha -methyl-9alpha -fluorohydrocortisone', '9-Fluoro-11alpha -methylpregna-1,4-diene-3,20-dione', 'Dexamethasone, British Pharmacopoeia (BP) Assay Standard', 'Z756391748', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11alpha -methyl-', 'Dexamethasone, European Pharmacopoeia (EP) Reference Standard', 'WLN: L E5 B666 OV KU MUTJ A1 BF CQ E1 FV1Q FQ G1', 'Dexamethasone, powder, BioReagent, suitable for cell culture, >=97%', 'Dexamethasone, United States Pharmacopeia (USP) Reference Standard', '16-.alpha.-Methyl-9-.alpha.-fluoro-1,17-.alpha.,21-triol-3,20-dione', '4.alpha.-Fluoro-16.alpha.-methyl-11.beta.-17,4-diene-3,20-dione', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-', '16.alpha.-Methyl-9.alpha.-fluoro-11.beta.-17.alpha.-21-trihydroxypregna-1,20-dione', '9-Fluoro-11.beta.,21-trihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione', '9-fluoro-16alpha-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione', '9.alpha.-Fluoro-11.beta.-17.alpha.- 21-trihydroxy-16.alpha.-methylpregna-1,20-dione', '9alpha-Fluoro-16alpha-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'Dexamethasone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Dexamethasone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Dexamethasone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Dexamethasone, powder, gamma-irradiated, BioXtra, suitable for cell culture, >=80% (HPLC)', 'Pregna-1,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11.beta.,16.alpha.)-', '(11.BETA.,16.ALPHA.)-9-FLUORO-11,17,21-TRIHYDROXY-16-METHYLPREGNA-1,4-DIENE-3,20-DIONE', '(11alpha,14beta,16alpha,17alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-3,6-dien-5-one', '1050677-47-8', '9.alpha.-Fluoro-16.alpha.-methyl-11.beta.,21.beta.-trihydroxy-pregna-1,4-diene-3,20-dione', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11,17,21-TRIHYDROXY-16-METHYL-,(11.BETA.,16.ALPHA.)-9-FLUORO-11.BETA.,17,21-TRIHYDROXY-16.ALPHA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE', 'Prodex', 'Dexamethasone (DHAP)', 'Solurex', '9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', 'dexamethasone-17-acetate', 'Decadron phosphate, Decdan, Dexacort,', '(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo-', 'Hexadecadrol; Prednisolone F', 'dexamethasone', 'Dexamethasone', '50-02-2']	392.199902	1.8957	both	mcebio	pluskal_mce_1D3_E17_id
WQZGKKKJIJFFOK-GASJEMHNSA-N	WQZGKKKJIJFFOK	OCC1OC(O)C(O)C(O)C1O	OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	D-Glc	['D-Glc', 'D-Glucopyranose', 'D-Glucopyranoside', 'D-Glucose', 'Glc', 'Glucopyranose', 'Glucopyranoside', 'Glucose', 'Grape sugar', '(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol', 'D-Glcp', '2280-44-6', 'Traubenzucker', '54-17-1', 'Glucopyranose, D-', 'Glucosum, anhydrous', 'CHEBI:4167', 'GLUCOSE, ALPHA-D-', 'rel-(3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', 'Corn sugar', 'DTXSID901015217', '(+)-Glucose', '(3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', 'Glucodin', 'Goldsugar', 'Meritose', 'Vadex', 'Clintose L', 'D-gluco-hexose', 'CPC hydrate', 'Roferose ST', 'a-D-Glucose', 'Clearsweet 95', 'a-D-Glucopyranose', 'Staleydex 95M', 'Staleydex 111', 'Cerelose 2001', 'Tabfine 097(HS)', 'UNII-5J5I9EB41E', '2h-pyran-2,3,4,5-tetraol', 'D-Glucopyranose, anhydrous', 'DTXSID30197710', 'Liquid glucose', 'glc-ring', 'EINECS 207-757-8', 'Cartose Cerelose', 'D-aGlucopyranose', 'D-glucose-ring', 'Glucose injection', 'Glucose 40', 'Staleydex 130', 'EINECS 218-914-5', 'Glc-OH', 'Meritose 200', 'nchembio867-comp4', 'Glucose (JP17)', 'starbld0000491', '6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol', 'Anhydrous Glucose ,(S)', 'Purified glucose (JP17)', 'Epitope ID:142342', 'D-(+)-DEXTROSE', 'GTPL4536', 'CHEMBL1222250', 'BDBM34103', 'CHEBI:37661', 'DTXCID90120201', 'DTXCID201473543', 'DTXSID501015215', '26655-34-5', 'AKOS025147374', 'NSC 287045', 'NCGC00166293-01', 'BS-48662', 'G0048', '(3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydro-', 'C00031', 'D00009', 'F71542', 'Q37525', 'Q23905964', 'N_FULL/O_FULL_10000000000000_GS_656', 'D-glucose (closed ring structure, complete stereochemistry)', 'WURCS=2.0/1,1,0/(a2122h-1a_1-5)/1/', '1023302-86-4', 'WURCS=2.0/1,1,0/[a2122h-1x_1-5]/1/', '50-99-7', 'Glucose; D-(+)-Glucose; Dextrose', 'D-Glc', 'D-Glucose', '50-99-7']	180.063388	-3.2214000000000005	negative	mcebio	pluskal_mce_1D3_E17_id
DFBIRQPKNDILPW-CIVMWXNOSA-N	DFBIRQPKNDILPW	CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O	CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O	triptolide	"['triptolide', '38748-32-2', 'Triptolid', 'NSC 163062', 'PG490', 'NSC-163062', '19ALD1S53J', 'CHEBI:9747', 'CHEMBL463763', 'MFCD00210565', 'PG-490', '(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one', '(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one', ""(5bS,6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-8-Hydroxy-8a-isopropyl-10b-methyl-1,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5;2'',3'':6,7;2''',3''':8a,9]phenanthro[1,2-c]furan-3(2H)-one"", ""(6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-8-hydroxy-8a-isopropyl-10b-methyl-1,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5;2'',3'':6,7;2''',3''':8a,9]phenanthro[1,2-c]furan-3(2H)-one."", 'SMR000466307', 'UNII-19ALD1S53J', 'Triptolide, 1', '(3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-8B-METHYL-6A-(1-METHYLETHYL)TRISOXIRENO(4B,5:6,7:8A,9)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE', '(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-3b,4,4a,6,6a,7a,7b,8b,9,10-Decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one', 'Trisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-', 'PG 490', 'CPD000466307', 'TRIPTOLIDE [MI]', 'TRIPTOLIDE [WHO-DD]', 'BSPBio_001595', 'KBioGR_000315', 'KBioSS_000315', 'MLS000759410', 'MLS001424107', 'MLS006010844', 'SCHEMBL413634', 'DTXSID5041144', 'EX-A7744A', 'KBio2_000315', 'KBio2_002883', 'KBio2_005451', 'KBio3_000629', 'KBio3_000630', 'DFBIRQPKNDILPW-CIVMWXNOSA-N', 'Bio2_000315', 'Bio2_000795', 'HMS1361P17', 'HMS1791P17', 'HMS1989P17', 'HMS2051N13', 'HMS3402P17', '144539-79-7', 'BDBM50241049', 'NSC163062', 'NSC839303', 's3604', 'AKOS022168197', 'AM84923', 'CCG-100957', 'CS-0286', 'DB12025', 'NC00207', 'NSC-839303', 'IDI1_034065', 'NCGC00163411-01', 'NCGC00163411-02', 'NCGC00163411-03', 'NCGC00163411-07', '1ST40281', 'BP-25386', 'BS-16697', 'HY-32735', 'NCI60_001223', 'Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-', 'NS00018025', 'T2899', 'C09204', 'AB00639938-06', 'AB00639938-08', 'Q906351', 'Q-100450', 'BRD-K39484304-001-02-5', 'BRD-K39484304-001-06-6', 'BRD-K39484304-001-16-5', 'Triptolide, Tripterygium wilfordii - CAS 38748-32-2', '(1S,2S,4S,5S,7R,8R,9S,11S)-8-Hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one', '(3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-6A-ISOPROPYL-8B-METHYLTRISOXIRENO(6,7:8A,9:4B,5)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE', ""(5bS,6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-8-hydroxy-8a-isopropyl-10b-methyl-2,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5;2'',3'':6,7;2''',3''':8a,9]phenanthro[1,2-c]furan-3(1H)-one"", 'Trisoxireno[4b,7:8a,9]phenanthro[1,2-c]furan-(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, [3bR-(3b.alpha.,4a.alpha.,5aS*,6.beta.,6a.beta.,7a.beta.,7b.alpha.,8aS*,8b.beta.)]-', 'Trisoxireno[4b,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, [3bR-(3b.alpha.,4a.alpha.,5aS*,6.beta.,6a.beta.,7a.beta.,7b.alpha.,8aS*,8b.beta.)]-', 'TPL', 'PG490;PG 490;PG-490', 'triptolide', 'Triptolide', '38748-32-2']"	360.157288	1.1030999999999995	missing	mcebio	pluskal_mce_1D3_E18_id
HGXFBVDWWKPUKZ-UHFFFAOYSA-N	HGXFBVDWWKPUKZ	C=CC1=C(C)c2nc1cc1nc(cc3c(C)c(CCC(=O)O)c(cc4[nH]c(c2)c(C)c4CCC(=O)O)[nH]3)C(C=C)=C1C	C=CC1=C(C)c2nc1cc1nc(cc3c(C)c(CCC(=O)O)c(cc4[nH]c(c2)c(C)c4CCC(=O)O)[nH]3)C(C=C)=C1C	16009-13-5	['16009-13-5', 'Hemin', 'heme', 'protoheme', '14875-96-8', 'heme b', 'ferroprotoporphyrin', 'Ferroheme', 'Reduced hematin', 'Haem', 'protoheme IX', 'Iron protoporphyrin ix', 'hematin', 'Protohaem', 'Ferrous protoheme', 'Iron protoporphyrin', 'Ferrous protoheme IX', 'Ferroprotoporphyrin IX', '42VZT0U6YR', 'Iron(II) protoporphyrin IX', 'Normosang', '3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(2+)', 'Protoheme IX (VAN)', 'Ferroheme (VAN)', 'Heme (VAN)', 'Hem', 'UNII-42VZT0U6YR', 'NSC 16669', 'GLOBIFER', 'NSC 267100', 'HUMAN HEMIN', 'HEME IRON', 'HEME [MI]', 'GTPL4349', 'MFCD00870215', 'Ferrate(2-), (7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24)-, dihydrogen, (SP-4-2)-', '85758-EP2270016A1', '85758-EP2270505A1', '85758-EP2305243A1', '85758-EP2305825A1', 'Q620084', 'Iron, (dihydrogen 3,7,12,17-tetramethyl-8,13-divinyl-2,18-porphinedipropionato(2-))-', '[7,12-Diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N^21,N^22,N^23,N^24]-ferrate(2-)dihydrogen', '3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-divinyl-porphyrin-21,23-diid-2-yl]propanoic acid', 'Ferrate(2-), (7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-kappaN21,kappaN22,kappaN23,kappaN24)-, dihydrogen, (SP-4-2)-', 'Ferrate(2-), (7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-kappaN21,kappaN22,kappaN23,kappaN24)-, hydrogen (1:2), (SP-4-2)-', 'ferrous 3-[(1Z,4Z,9Z,15Z)-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-21,23-dihydroporphyrin-2-yl]propanoic acid', 'Hemin chloride', '16009-13-5', 'Hemin', '16009-13-5']	562.258006	5.904920000000004	missing	mcebio	pluskal_mce_1D3_E18_id
TXCGAZHTZHNUAI-UHFFFAOYSA-N	TXCGAZHTZHNUAI	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	clofibric acid	['clofibric acid', '882-09-7', '2-(4-Chlorophenoxy)-2-methylpropanoic acid', 'Chlorofibrinic acid', '2-(4-CHLOROPHENOXY)-2-METHYLPROPIONIC ACID', 'Clofibrin', 'Clofibrinic acid', 'Chlorfibrinic acid', 'PCIB', 'Chlorophibrinic acid', '2-(4-Chlorophenoxy)isobutyric Acid', '2-(p-Chlorophenoxy)-2-methylpropionic acid', 'Clofibrate free acid', 'Clofibrinsaeure', 'Regadrin', 'Regulipid', 'PCPIB', 'Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-', '4-CPIB', '2-(p-Chlorophenoxy)isobutyric acid', 'NSC-1149', 'alpha-(p-Chlorophenoxy)isobutyric acid', 'Acido clofibrico', 'Acide clofibrique', 'Acidum clofibricum', 'NSC 1149', 'Acetic acid, (p-chlorophenoxy)dimethyl-', 'MFCD00004192', 'p-(2,4-Chlorophenoxy)isobutyric acid', 'Acide (p-chlorophenoxy)-2 methyl-2 propionique', 'Propionic acid, 2-(p-chlorophenoxy)-2-methyl-', 'BRN 1874067', 'alpha-(4-Chlorophenoxy)-alpha-methylpropionic acid', '4-Chlorophenoxy-iso-butyrcc Acid', 'CHEMBL683', '4-Chlorophenoxy isobutyric acid', '(p-Chlorophenoxy)isobutyric acid', 'DTXSID1040661', '4-(Chlorophenoxy)isobutyric acid', 'CHEBI:34648', '53PF01Q249', 'Clofibric acid (INN)', 'NCGC00016547-06', '.alpha.-(4-Chlorophenoxy)isobutyric acid', '.alpha.-(p-Chlorophenoxy)isobutyric acid', 'CAS-882-09-7', '2-(p-Chlorophenoxy)-2-methylpropanoic acid', '2-(4-chloranylphenoxy)-2-methyl-propanoic acid', 'CLOFIBRIC ACID [INN]', 'Acidum chlorphibricum', '.alpha.-(4-Chlorophenoxy)-.alpha.-methylpropionic acid', 'DTXCID9020661', 'p-Chlorophenoxyisobutyric Acid', 'Clofibrinsaeure [German]', '2-(4-Chlorophenoxy)-2-methylpropionic acid 10 microg/mL in Acetonitrile', 'Clofibric acid [INN:DCF]', 'SMR000677911', '(Chlorophenoxy)isobutyric acid', 'Acide clofibrique [INN-French]', 'Acido clofibrico [INN-Spanish]', 'Acidum clofibricum [INN-Latin]', 'SR-01000597447', 'EINECS 212-925-9', '4-(Chlorophenoxy)isobutyric acid (VAN)', 'clofibric-acid', 'CCRIS 9254', 'UNII-53PF01Q249', 'NSC1149', 'Prestwick_39', 'E0O', 'Acide (p-chlorophenoxy)-2 methyl-2 propionique [French]', 'Spectrum_000160', 'Tocris-0825', 'Prestwick0_000783', 'Prestwick1_000783', 'Prestwick2_000783', 'Prestwick3_000783', 'Spectrum2_000157', 'Spectrum3_000356', 'Spectrum4_000293', 'Spectrum5_001569', 'Spectrum5_001985', '2-(p-Chlorophenoxy)-2-methyl-propionic acid', 'alpha-(4-(Chlorphenoxy)-2-methylpropionsaeure', 'CLOFIBRIC ACID [MI]', 'BSPBio_000886', 'BSPBio_002051', 'KBioGR_000846', 'KBioSS_000640', 'MLS001183705', 'MLS001336023', 'MLS001336024', 'MLS002153998', 'DivK1c_000226', 'SCHEMBL102826', 'SPECTRUM1500195', 'SPBio_000294', 'SPBio_002825', 'BPBio1_000976', 'CLOFIBRIC ACID [WHO-DD]', 'p-chloro phenoxy isobutyric acid', 'BDBM28699', 'HMS500L08', 'KBio1_000226', 'KBio2_000640', 'KBio2_003208', 'KBio2_005776', 'KBio3_001271', 'NINDS_000226', '2-(4-chlorophenoxy)-2-methylpropionic acid (clofibric acid)', 'HMS1570M08', 'HMS1920O17', 'HMS2097M08', 'HMS2236F05', 'HMS3266H12', 'HMS3373E14', 'HMS3411N07', 'HMS3652B13', 'HMS3675N07', 'HMS3714M08', 'Pharmakon1600-01500195', 'BCP13968', 'HY-B1415', '2-(p-chlorophenoxy) isobutyric acid', 'Tox21_110486', 'Tox21_301680', 'CCG-38959', 'NSC756697', 's4207', 'AKOS000109304', 'p-chlorophenoxy-2-methylpropionic acid', 'Tox21_110486_1', 'CS-4700', 'HS-0042', 'NSC-756697', 'IDI1_000226', 'NCGC00016547-01', 'NCGC00016547-02', 'NCGC00016547-03', 'NCGC00016547-04', 'NCGC00016547-05', 'NCGC00016547-08', 'NCGC00016547-09', 'NCGC00024807-01', 'NCGC00024807-02', 'NCGC00024807-03', 'NCGC00024807-04', 'NCGC00024807-05', 'NCGC00255701-01', 'AC-15616', 'AC-31448', '2-(4-Chlorophenoxy)-2-methylpropanoicacid', 'SBI-0051317.P002', '2-methyl-2-(4-chlorophenoxy)propionic acid', 'AB00051950', 'Clofibric acid, analytical reference material', 'NS00000215', 'SW196355-3', '2-(4-chlorophenoxy)-2-methyl-propionic acid', '2-(p-chloro-phenoxy)-2-methyl-propionic acid', 'EN300-18267', '2-(4-Chloro-phenoxy)-2-methyl-propionic acid', 'D07723', 'F16050', 'AB00051950_08', 'AB00051950_09', '2-(p-Chlorophenoxy)-2-methylpropionic acid, 97%', 'A842499', 'AS-871/13465032', 'Propanoic acid, 2-methyl, 2-(4-chlorophenyloxy)', 'Q3080279', 'SR-01000597447-1', 'SR-01000597447-2', 'SR-01000597447-5', 'SR-01000597447-6', 'W-100413', 'BRD-K19111024-001-05-0', 'BRD-K19111024-001-10-0', 'BRD-K19111024-001-17-5', 'Z57727844', '2-(4-Chlorophenoxy)-2-methylpropionic acid;Clofibric acid', '2-(4-Chlorophenoxy)-2-methylpropionic acid 100 microg/mL in Acetonitrile', 'ALBB-000895', 'BBL009445', 'STK141126', 'DB-057048', 'BB 0244890', 'FT-0623988', 'FT-0665115', 'A16463', '2-(4-Chloro-phenoxy)-2-methyl-propionic  acid', 'clofibric acid', 'Clofibric acid', '882-09-7']	214.039672	2.11959	negative	mcebio	pluskal_mce_1D3_E18_id
GHASVSINZRGABV-UHFFFAOYSA-N	GHASVSINZRGABV	O=c1[nH]cc(F)c(=O)[nH]1	O=c1[nH]cc(F)c(=O)[nH]1	5-Fluorouracil	['5-Fluorouracil', 'fluorouracil', '51-21-8', '5-FU', 'Fluoroplex', 'Efudex', 'Adrucil', 'Carac', 'Fluracil', 'Fluoroblastin', 'Queroplex', '5-fluoropyrimidine-2,4(1H,3H)-dione', 'Phthoruracil', 'Carzonal', 'Kecimeton', 'Fluril', '5-Fluoracil', 'Fluracilum', 'Timazin', 'Arumel', 'Efudix', 'Ulup', 'Fluorouracilum', 'Fluro Uracil', '5 Fluorouracil', '5-Fluoruracil', 'Ftoruracil', 'Fluri', '5-fluoro-1H-pyrimidine-2,4-dione', '5-Fluoro-2,4(1H,3H)-pyrimidinedione', 'Effluderm (free base)', 'Fluorouracilo', 'Fluroblastin', '5-Fluoropyrimidine-2,4-dione', 'Efurix', 'Fluoro-uracile', 'Fluoro-uracilo', 'Uracil, 5-fluoro-', 'Ro 2-9757', '5-Faracil', 'Cinco FU', 'Fluorouracile', '2,4(1H,3H)-Pyrimidinedione, 5-fluoro-', '2,4-Dihydroxy-5-fluoropyrimidine', '5-fluoro-uracil', '5-Fluor-2,4-pyrimidindiol', '5-fluoropyrimidine-2,4-diol', '2,4-Dioxo-5-fluoropyrimidine', 'Fluorouricil', 'NSC 19893', 'NSC-19893', '5-Fluoropyrimidin-2,4-diol', '5-fluoro uracil', '5-Ftouracyl', '5-Fluoro-2,4-pyrimidinedione', 'Fluorouracil Cream', '5-Fluor-2,4-dihydroxypyrimidin', 'Fluorouracil, 5-', 'Ro-2-9757', 'U-8953', 'Fluorouracilum [INN-Latin]', 'Fluorouracilo [INN-Spanish]', 'Fluouracil', 'CCRIS 2582', 'Tolak', 'Fluoro Uracil', 'HSDB 3228', '5-Fluracil', '191047-65-1', 'EINECS 200-085-6', 'FU', '5-Fluor-2,4(1H,3H)-pyrimidindion', 'UNII-U3P01618RT', '5 FU', 'DTXSID2020634', 'CHEBI:46345', 'AI3-25297', 'U3P01618RT', 'NSC19893', 'Ro-29757', '5FU', 'CHEMBL185', '5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione', '2,4-Pyrimidinediol, 5-fluoro- (9CI)', 'DTXCID40634', 'MLS000069498', 'Phtoruracil', 'EC 200-085-6', 'MFCD00006018', '191047-64-0', '191115-88-5', 'URF', 'Fluorouracil [USAN:USP:INN:BAN:JAN]', 'NCGC00015442-02', 'Effluderm', 'SMR000038082', 'Fluorouracile [DCIT]', '5-Fluoracil [German]', '5-Fluoracyl', '5-Fluoruracil [German]', 'Fluorouracilum (INN-Latin)', 'Fluorouracilo (INN-Spanish)', 'FLUOROURACIL (MART.)', 'FLUOROURACIL [MART.]', '1004-03-1', 'FLUOROURACIL (USP-RS)', 'FLUOROURACIL [USP-RS]', '5-FLUOROURACIL (IARC)', '5-FLUOROURACIL [IARC]', 'Flurablastin', 'FLUOROURACIL (EP MONOGRAPH)', 'FLUOROURACIL [EP MONOGRAPH]', 'FLUOROURACIL (USP MONOGRAPH)', 'FLUOROURACIL [USP MONOGRAPH]', 'CAS-51-21-8', 'Fluoroplex (TN)', '5-Fluor-2,4-pyrimidindiol [Czech]', 'Fluorouracil (USAN:USP:INN:BAN:JAN)', 'Adrucil (TN)', 'Carac (TN)', 'FLUCYTOSINE IMPURITY A (EP IMPURITY)', 'FLUCYTOSINE IMPURITY A [EP IMPURITY]', '5-Fluor-2,4-dihydroxypyrimidin [Czech]', 'SR-01000075881', '5-Fluor-2,4(1H,3H)-pyrimidindion [Czech]', 'inhibits thymilidate synthetase', 'AccuSite', '2,4-Dioxo-5-fluoropryimidine', '5-fluorourasil', '5-florouracil', '5-fluorouacil', '5 Fluorouracilum', '5-FU (TN)', '1upf', '5F-uracil', 'U 8953', 'Fluorouracil; 5-Fluoropyrimidine-2,4(1H,3H)-dione; Flucytosine Imp. A (EP); Flucytosine Impurity A', 'Adrucil (ICN)', 'Adrucil (Fluorouracil)', 'Spectrum_000841', 'Opera_ID_134', '5-Fluorouracil, 99%', 'Spectrum2_000076', 'Spectrum3_000434', 'Spectrum4_000557', 'Spectrum5_000718', 'WLN: T6MVMVJ EF', 'FLUOROURACIL [MI]', 'Lopac-F-6627', 'F0151', '5-Fluorouracil (5-FU)', 'FLUOROURACIL [INN]', 'FLUOROURACIL [JAN]', 'UPCMLD-DP130', 'F 6627', 'FLUOROURACIL [HSDB]', 'FLUOROURACIL [USAN]', 'SCHEMBL3646', '5-fluorpyrimidin-2,4-diol', 'FLUOROURACIL [VANDF]', 'Folfox component fluorouracil', 'Lopac0_000536', 'BSPBio_002048', 'FLUCYTOSINE IMPURITY A', 'KBioGR_001253', 'KBioSS_001321', '2(1H)-Pyrimidinone, 5-fluoro-4-hydroxy- (9CI)', '4(3H)-Pyrimidinone, 5-fluoro-2-hydroxy- (9CI)', 'MLS002415705', 'DivK1c_000054', 'FLUOROURACIL [WHO-DD]', 'FLUOROURACIL [WHO-IP]', 'SPECTRUM1500305', 'SPBio_000291', 'EMTRICITABINE IMPURITY F', '5-fluoro-2,4-dioxo-pyrimidin', '5-fluoro-pyrimidine-2,4-diol', 'GTPL4789', 'UPCMLD-DP130:001', 'Fluorouracil (JP17/USP/INN)', 'HMS500C16', 'KBio1_000054', 'KBio2_001321', 'KBio2_003889', 'KBio2_006457', 'KBio3_001268', '5-Fluoro-2,3H)-pyrimidinedione', '5-FLUOROURACIL [WHO-IP]', 'L01BC02', '2,4-Pyrimidinedione, 5-fluoro-', 'NINDS_000054', 'BCPP000428', 'FLUOROURACIL [ORANGE BOOK]', 'HMS1920O18', 'HMS2090I04', 'HMS2091F19', 'HMS3259O03', 'HMS3261L13', 'HMS3654K22', 'HMS3715H03', 'HMS3865L03', 'Pharmakon1600-01500305', '5-Fluorouracil, analytical standard', 'BCP02083', '2,3H)-Pyrimidinedione, 5-fluoro-', 'Fluorouracil (5-Fluoracil, 5-FU)', 'Fluorouracil (5-Fluoracil; 5-FU)', 'Tox21_110150', 'Tox21_202335', 'Tox21_300112', 'Tox21_500536', 'BDBM50340677', 'CCG-39879', 'DL-399', 'NSC757036', 'NSC816997', 's1209', 'FLUOROURACILUM [WHO-IP LATIN]', 'AKOS000119162', 'AKOS003237897', 'AKOS008044307', 'Tox21_110150_1', 'BCP9000239', 'CS-0993', 'DB00544', 'KS-5129', 'LP00536', 'NC00454', 'NSC-757036', 'NSC-816997', 'SDCCGSBI-0050519.P005', 'FLUCYTOSINE IMPURITY A [WHO-IP]', 'IDI1_000054', 'NCGC00015442-01', 'NCGC00015442-03', 'NCGC00015442-04', 'NCGC00015442-05', 'NCGC00015442-06', 'NCGC00015442-07', 'NCGC00015442-08', 'NCGC00015442-09', 'NCGC00015442-10', 'NCGC00015442-11', 'NCGC00015442-12', 'NCGC00015442-15', 'NCGC00015442-16', 'NCGC00015442-24', 'NCGC00015442-30', 'NCGC00091349-01', 'NCGC00091349-02', 'NCGC00091349-03', 'NCGC00091349-04', 'NCGC00091349-05', 'NCGC00091349-07', 'NCGC00091349-08', 'NCGC00254023-01', 'NCGC00259884-01', 'NCGC00261221-01', '5-Fluoro-2,4(1H, 3H)-pyrimidinedione', '5-Fluoro-2,4-(1H,3H)-pyrimidinedione', '5-Fluoropyrimidine-2,4-(1H,3H)-dione', 'AC-11201', 'BF166014', 'EMTRICITABINE IMPURITY F [WHO-IP]', 'HY-90006', 'NCI60_001652', 'SRI-10792-04', 'SRI-10792-05', 'SRI-10792-06', 'SRI-10792_07', 'SRI-10792_08', '5-Fluoro-1H-pyrimidine-2,4-dione(5FU)', '5-Fluorouracil, >=99% (HPLC), powder', 'SBI-0050519.P004', '5-Fluoro-1H-pyrimidine-2,4-dione(5-FU)', '5-Fluoro-1H-pyrimidine-2,4-dione (5-FU)', 'A7567', 'AM20100252', 'EU-0100536', 'FT-0601511', 'FT-0668745', 'FT-0695666', 'FT-0695667', 'FT-0707652', 'NS00000337', 'SW199617-3', '5-Fluoro-1H-pyrimidine-2,4-dione(5-FUra)', '5-FLUOROPYRIMIDIN-2,4(1H,3H)-DIONE', 'EN300-33909', 'Fluorouracil, meets USP testing specifications', 'C07649', 'D00584', '5-Fluorouracil, Vetec(TM) reagent grade, >=99%', 'Q238512', 'W-60379', '(5-fluorouracil)5-Fluoro-1H-pyrimidine-2,4-dione', '5-Fluoro-1H-pyrimidine-2,4-dione(5-fluoro uracil)', 'SR-01000075881-1', 'SR-01000075881-3', 'SR-01000075881-5', 'W-202929', '5-Fluoro-1H-pyrimidine-2,4-dione (5-Fluorouracil)', 'BRD-K24844714-001-02-1', '5-FLUOROPYRIMIDIN-2,4(1H,3H)-DIONE [WHO-IP]', 'Z275128052', '5-Fluoro-1H-pyrimidine-2,4-dione(5-fluorouracil)(5-FU)', '5-Fluorouracil, certified reference material, TraceCERT(R)', 'Fluorouracil, British Pharmacopoeia (BP) Reference Standard', 'Fluorouracil, European Pharmacopoeia (EP) Reference Standard', 'Fluorouracil, United States Pharmacopeia (USP) Reference Standard', 'pyrimidine antimetabolite: inhibits nucleic acid replication; tetratogen', 'Fluorouracil, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9', '5-Fluorouracil-6-d1', 'Fluorouracil (Adrucil)', '1-fluoro-1h-pyrimidine-2,4-dione', 'Fluorouracil - Adrucil', 'STK297802', 'STL367375', 'DB-051923', 'DB-065735', '5-Fluorouracil', '5-Fluorouracil', '51-21-8']	130.017856	1.00208	negative	mcebio	pluskal_mce_1D3_E18_id
KJHKTHWMRKYKJE-SUGCFTRWSA-N	KJHKTHWMRKYKJE	Cc1c(OCC(=O)NC(Cc2ccccc2)C(O)CC(Cc2ccccc2)NC(=O)C(C(C)C)N2CCCNC2=O)c(C)ccc1	Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCCNC2=O)c(C)ccc1	Lopinavir	['Lopinavir', '192725-17-0', 'ABT-378', 'Aluviran', 'Koletra', 'ABT 378', 'A-157378.0', 'A 157378.0', 'Lopinavirum', 'CHEBI:31781', 'Lopinavir-', 'A-157378-0', 'RS-346', 'DTXSID8046456', 'UNII-2494G1JF75', 'HSDB 8138', 'Lopinavir, (s-(2s,4s,5s))-', '(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide', '(S)-N-((2S,4S,5S)-5-(2-(2,6-dimethylphenoxy)acetamido)-4-hydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide', '2494G1JF75', '(alphaS)-Tetrahydro-N-((alphaS)-alpha-((2S,3S)-2-hydroxy-4-phenyl-3-(2-(2,6-xylyloxy)acetamido)butyl)phenethyl)-alpha-isopropyl-2-oxo-1(2H)-pyrimidineacetamide', 'LPV', 'DTXCID6026456', 'KALETRA COMPONENT LOPINAVIR', 'A 157378', 'LOPINAVIR COMPONENT OF KALETRA', 'N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE', 'NCGC00164576-02', 'LOPINAVIR (MART.)', 'LOPINAVIR [MART.]', 'LOPINAVIR (USP-RS)', 'LOPINAVIR [USP-RS]', 'LOPINAVIR (EP MONOGRAPH)', 'LOPINAVIR [EP MONOGRAPH]', 'LOPINAVIR (USP MONOGRAPH)', 'LOPINAVIR [USP MONOGRAPH]', '(2S)-N-[(1S,3S,4S)-1-benzyl-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide', 'SMR002529581', 'CAS-192725-17-0', 'C37H48N4O5', 'ABT378', 'MFCD22628840', '1mui', '2qhc', '2rkf', '2rkg', '3ogq', 'Lopinavir [USAN:USP:INN:BAN]', 'AIDS032937', 'Lopinavir, Bio-X', '(2S)-N-((1S,3S,4S)-1-benzyl-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenylpentyl)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide', '(2S)-N-[(1S,3S,4S)-1-benzyl-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide', '(alphaS)-Tetrahydro-N-[(alphaS)-alpha-[(2S,3S)-2-hydroxy-4-phenyl-3-[2-(2,6-xylyloxy)acetamido]butyl]phenethyl]-alpha-isopropyl-2-oxo-1(2H)-pyrimidineacetamide', 'Lopinavir & PLGA', 'Kaletra (LPV+RTV)', '2o4s', '2q5k', '4l1a', 'LOPINAVIR [INN]', 'LOPINAVIR [JAN]', 'LOPINAVIR [MI]', 'LOPINAVIR [USAN]', 'LOPINAVIR [VANDF]', 'Lopinavir (ABT-378)', 'CHEMBL729', 'LPV & AAG', 'LOPINAVIR [WHO-DD]', 'LOPINAVIR [WHO-IP]', 'Lopinavir (JAN/USP/INN)', 'SCHEMBL21775', 'LOPINAVIR [EMA EPAR]', '(1S-(1R*(R*),3R*,4R*))-N-(4-(((2,6-Dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetamide', '(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide', 'MLS003915624', 'MLS004774152', 'MLS006011206', 'ABT-378; LOPINAVIR', 'ABT-378/r', 'LOPINAVIR [ORANGE BOOK]', 'GTPL11504', 'J05AE06', 'KJHKTHWMRKYKJE-SUGCFTRWSA-N', 'BCPP000184', 'LOPINAVIRUM [WHO-IP LATIN]', 'EX-A4008', 'Tox21_112204', 'BDBM50180655', 'HB7108', 'Lopinavir & alpha1-acid glycoprotein', 's1380', 'AKOS025243115', 'Tox21_112204_1', 'BCP9000857', 'CCG-270285', 'CS-2077', 'DB01601', 'KS-1436', 'Lopinavir 100 microg/mL in Acetonitrile', 'NCGC00164576-01', 'NCGC00164576-03', 'NCGC00164576-04', '(2S)-N-[(2R,4S,5S)-5-[[2-(2,6-DIMETHYLPHENOXY)ACETYL]AMINO]-4-HYDROXY-1,6-DIPHENYL-HEXAN-2-YL]-3-METHYL-2-(2-OXO-1,3-DIAZINAN-1-YL)BUTANAMIDE', '(alphaS)-N-[(1S,3S,4S)-4-[[2-(2,6-Dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetamide', '1(2H)-Pyrimidineacetamide, N-((1S,3S,4S)-4-(((2,6-dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahyrdo-alpha-1-methylethyl)-2-oxo-, (alphaS)-', 'BL164636', 'HY-14588', 'L0377', 'NS00008581', 'SW219767-1', 'D01425', 'AB01274785-01', 'AB01274785_02', 'EN300-7402887', 'A813594', 'Q422585', 'SR-01000931910', 'J-521653', 'SR-01000931910-2', 'A-1573780', 'BRD-K99451608-001-02-4', 'Z2235801862', '(1S-(1R*(R*),3R*,4R*))-N-(4-(((2,6-DIMETHYLPHENOXY)ACETYL)AMINO)-3-HYDROXY-5-PHENYL-1-(PHENYLMETHYL)PENTYL)TETRAHYDRO-.ALPHA.-(1-METHYLETHYL)-2-OXO-1(2H)-PYRIMIDINEACETAMIDE', '(2S)-N-[(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide', '1(2H)-Pyrimidineacetamide, N-[(1S,3S,4S)-4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-.alpha.-(1-methylethyl)-2-oxo-, (aS)-', '1(2H)-Pyrimidineacetamide, N-[(1S,3S,4S)-4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-, (alphaS)- (9CI)', '1(2H)-pyrimidineacetamide, N-[(1S,3S,4S)-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-, (alphaS)-', '1(2H)-Pyrimidineacetamide, N-[4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-, [1S-[1R*(R*),3R*,4R*]]-', 'AB1', 'Lopinavir', 'Lopinavir', '192725-17-0']	628.362471	3.646890000000001	both	mcebio	pluskal_mce_1D3_E18_id
FJLGEFLZQAZZCD-MCBHFWOFSA-N	FJLGEFLZQAZZCD	CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	fluvastatin	['fluvastatin', '93957-54-1', 'Lescol', '(3R,5S)-fluvastatin', '155229-75-7', '(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid', '(+)-3R,5S-Fluvastatin sodium salt', 'Cranoc', '(+)-(3R,5S)-fluvastatin', '(3R,5S,E)-7-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl)-3,5-dihydroxyhept-6-enoic acid', '(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid', 'XU-62320', 'CHEBI:38565', '(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid', '(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid', 'CHEMBL1078', 'Fluvastatin & Primycin', 'XU 62-320 (free acid)', 'DTXCID0065309', 'NSC-758896', '(-)-fluvastatin', '(E,3R,5S)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid', 'Prestwick2_000859', 'SCHEMBL2846', '(3R,5S,6E)-rel-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic acid', 'SCHEMBL556754', 'GTPL2951', 'BDBM86704', 'CHEBI:93160', 'FJLGEFLZQAZZCD-MCBHFWOFSA-N', 'DTXSID201020962', 'HMS2089P06', 'HMS3259J15', 'Pharmakon1600-01504911', '6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, (3R,5S,6E)-', 'Tox21_302765', 'DL-108', 'HY-14664B', 'NSC758896', 'AKOS024258614', 'CCG-213323', 'NC00659', 'NCGC00256490-01', 'CAS-93957-54-1', 'CAS_93957-54-1', 'CS-0019897', 'NS00000542', 'EN300-51915', 'H11963', 'EN300-21702553', 'Q417942', 'SR-05000001489-1', 'BRD-K66296774-001-02-0', '(3R,5S)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid', '(E)-(3R,5S)-7-[3-(4-Fluoro-phenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid', 'DTXSID2020636', '6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]- 3,5-dihydroxy-, (3R,5S,6E)-rel-', 'ACT03305', 'Fluvastatin sodium                                                      L1483', '93957-55-2', 'Fluvastatin (sodium)', 'FLUVASTATIN SODIUM', 'Fluvastatin sodium salt', '94061-80-0', 'Vastin', '(3R,5S)-Fluvastatin Sodium Salt', 'Canef', 'Sri 62320', 'Sri-62320', 'Fluvastatin sodium (Lescol)', '(3r,5s)-fluvastatin sodium', 'Locol', 'Sodium (3R,5S,E)-7-(3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl)-3,5-dihydroxyhept-6-enoate', 'Lescol XL', 'sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate', 'Lochol', 'DTXCID5065306', 'Fluvastatin sodium hydrate', 'SMR000550480', 'XU-62-320', 'DTXSID3044758', 'AB01274723-01', 'Xilep XL', 'Fluindostatin sodium', 'CAS-93957-55-2', 'Prestwick_1032', 'Fluyastatin Sodium Salt', '(+)-fluvastatin sodium', 'Fluvastatin Sodium,(S)', 'XU 62320 sodium', 'NCGC00164604-01', '(Relative Stereochemistry)', 'Fluvastatin sodium- Bio-X', 'Sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate', 'SCHEMBL41502', 'MLS001165673', 'MLS001304715', 'MLS006010060', 'CHEBI:77602', 'Fluvastatin for system suitability', 'DTXSID501009854', 'HMS1570L19', 'HMS2233N10', '(+)-(3R,5S)-fluvastatin sodium', '(3R,5S)-(+)-fluvastatin sodium', '(3S,5R)-7-(3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl)-3,5-dihydroxyhept-6-enoic acid sodium salt', 'Tox21_112226', 'HY-14664A', 'MFCD00929076', 's1909', 'XU-620', 'AKOS016340657', 'Tox21_112226_1', 'AC-6856', 'CCG-264930', 'CS-1969', 'KS-1062', 'NCGC00263525-01', '(3R,5S)-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic Acid Sodium Salt', 'BF164477', 'SW197104-2', 'H11964', 'EN300-7389953', 'A844750', 'Q27147203', 'Z2568666661', '(3R,5S,6E)-7-[3-(4-FLUOROPHENYL)-1-(1-METHYLETHYL)-1H-INDOL-2-YL]-3,5-DIHYDROXY-6-HEPTENOIC ACID', '(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxy hept-6-enoic acid sodium salt', '(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid sodium salt', '(3S,5R)-rel-7-[3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid sodium salt', '(e)-(3r,5s)-(+)-7-[3-(4-fluoro-phenyl)-1-isopropyl-1h-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid sodium salt', '(e)-(3r,5s)-7-[3-(4-fluoro-phenyl)-1-isopropyl-1h-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid sodium salt', '(e)-(3r,5s)-7-[3-(4-fluoro-phenyl)-1-isopropyl-1h-indol-2-yl]-3,5-dihydroxy-hept-6enoic acid sodium salt', '6-Heptenoic acid, 7-(3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-, monosodium salt, (S-(R*,S*-(E)))-', 'sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate', 'Sodium (E)-(3R,5S)-7-[3-(4-fluoro-phenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxy-hept-6-enoate', 'sodium 7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoate;Fluvastatin sodium', 'Sodium(3R,5S,E)-7-(3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl)-3,5-dihydroxyhept-6-enoate', 'XU 62-320', 'fluvastatin', 'Fluvastatin (sodium)', '93957-55-2']	411.184587	3.7649500000000025	positive	mcebio	pluskal_mce_1D3_E18_id
MQHLMHIZUIDKOO-AYHJJNSGSA-N	MQHLMHIZUIDKOO	CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1	CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1	Amorolfine	['Amorolfine', '78613-35-1', 'Amorolfinum', 'Amorolfina', 'DTXSID0046690', 'CHEBI:599440', 'cis-4-[3-[4-(1,1-Dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine', 'NCGC00167524-01', '(+-)-cis-2,6-Dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine', '(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine', 'DTXCID8026690', 'Amorolfine (as hydrochloride)', 'cis-2,6-Dimethyl-4-(2-methyl-3-(4-(tert-pentyl)phenyl)propyl)morpholine', 'meso-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine', 'meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine', 'CAS-78613-35-1', 'Loceryl (TN)', 'Amorolfine (USAN/INN)', 'SCHEMBL150666', 'CHEMBL489411', 'MQHLMHIZUIDKOO-AYHJJNSGSA-N', 'HMS2089I20', 'AMY32521', 'EX-A4134', 'Tox21_112521', 'DL-246', 'AKOS015896221', 'Tox21_112521_1', 'AC-1982', 'DB09056', '(2R,6S)-4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl-propyl]-2,6-dimethyl-morpholine', 'NCGC00167524-02', 'NCGC00167524-03', 'NS00010653', 'D02923', 'AB01274715-01', 'AB01274715-02', 'AB01274715_03', 'AB01274715_04', 'A839459', 'EN300-18563881', 'Q123195', 'SR-05000001441', 'SR-05000001441-1', '(+/-)-cis-2,6-dimethyl-4-[2-methyl-3-(p-t-pentylphenyl)propyl]-morpholin', '(2S,6R)-2,6-dimethyl-4-(2-methyl-3-(4-tert-pentylphenyl)propyl)morpholine', '(2S,6R)-4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl-propyl]-2,6-dimethyl-morpholine', '67467-83-8', '106614-68-0', '78613-38-4', 'Amorolfine (hydrochloride)', 'amorolfine hydrochloride', 'Amorolfine HCl', 'amorolfin', 'Loceryl', 'Amorolfine hydrochloride [JAN]', 'amorolfine  hydrochloride', 'Ro 14-4767/002', '741YH7379H', '78613-38-4 (HCl)', '(2R,6S)-2,6-dimethyl-4-(2-methyl-3-(4-(tert-pentyl)phenyl)propyl)morpholine hydrochloride', 'Amorolfine hydrochloride (JAN)', 'Curanail', 'Locetar', 'Pekiron', 'Odenil', '2,6-Dimethyl-4-(2-methyl-3-(4-(tert-pentyl)phenyl)propyl)morpholine hydrochloride', '(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;hydrochloride', 'Amorolfine;Ro 14-4767', 'Bekiron', 'UNII-741YH7379H', '(2R,6S)-rel-2,6-Dimethyl-4-(2-methyl-3-(4-(tert-pentyl)phenyl)propyl)morpholine hydrochloride', 'Pekiron (TN)', 'MFCD00903738', 'starbld0005329', 'SCHEMBL36711', 'MLS006010200', 'Ro-14-4767/000', 'Amorolfine hydrochloride- Bio-X', 'CHEMBL4303363', 'Amorolfine for system suitability', 'CHEBI:59649', 'DTXSID80229217', 'HY-B0238', 'AC-080', 'AMOROLFINE HYDROCHLORIDE [MI]', 'MT-861', 's1676', 'AKOS015912323', 'CCG-213057', 'AMOROLFINE HYDROCHLORIDE [MART.]', 'AMOROLFINE HYDROCHLORIDE [WHO-DD]', 'AS-13295', 'BA164168', 'SMR004701299', 'Amorolfine hydrochloride, >=98% (HPLC)', 'SW219285-1', 'Ro-14-4767/002', 'AMOROLFINE HYDROCHLORIDE [EP MONOGRAPH]', 'D01720', 'Q27888046', '(2R,6S)-2,6-dimethyl-4-(2-methyl-3-(4-tert-pentylphenyl)propyl)morpholine hydrochloride', '(2S,6R)-2,6-dimethyl-4-(2-methyl-3-(4-tert-pentylphenyl)propyl)morpholine hydrochloride', '(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine hydrochloride', '(2S,6R)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;hydrochloride', 'Amorolfine', 'Amorolfine (hydrochloride)', '78613-38-4']	317.271865	4.552580000000004	positive	mcebio	pluskal_mce_1D3_E18_id
VHCDRDBBENBVEK-BQYQJAHWSA-N	VHCDRDBBENBVEK	CCn1nc(C)cc1C(=O)Nc1nc2c(ccc(C(N)=O)c2)n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2c1c(OCCCO)cc(C(N)=O)c2	CCn1nc(C)cc1C(=O)Nc1nc2c(ccc(C(N)=O)c2)n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2c1c(OCCCO)cc(C(N)=O)c2	STING agonist-3	['STING agonist-3', '2138299-29-1', '1-[(2E)-4-[5-(aminocarbonyl)-2-[[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]amino]-1H-benzimidazol-1-yl]-2-buten-1-yl]-2-[[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]amino]-7-(3-hydroxypropoxy)-1H-benzimidazole-5-carboxamide', '1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide', 'SCHEMBL19436466', 'SCHEMBL22553336', 'EX-A3217', 'VBN-99291', 'AKOS040739207', 'AT28350', 'MS-31316', 'HY-103665', 'CS-0029879', 'STING agonist-3', 'STING agonist-3', '2138299-29-1']	750.335027	0.7469100000000022	both	mcebio	pluskal_mce_1D3_E18_id
MLDQJTXFUGDVEO-UHFFFAOYSA-N	MLDQJTXFUGDVEO	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Sorafenib	"['Sorafenib', '284461-73-0', 'Nexavar', 'BAY 43-9006', 'sorafenibum', '4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENOXY)-N-METHYLPICOLINAMIDE', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', 'Sorafenib free base', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide', '100012-18-8', 'UNII-9ZOQ3TZI87', '9ZOQ3TZI87', 'BAY-43-9006', ""N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea"", '4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide', 'DTXSID7041128', 'CHEBI:50924', 'HSDB 8173', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide', '284461-73-0 (free base)', 'MFCD06411450', 'BAY43-9006', 'CHEMBL1336', '4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE', 'EC 608-209-4', 'BAY-439006', 'Sorafenib [INN]', '2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-', '4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide', 'Sorafenib (Nexavar)', 'SORAFENIB (MART.)', 'SORAFENIB [MART.]', '4-(4-{3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide', 'Donafenib (Sorafenib D3)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-', 'NSC-724772', 'NCGC00167488-01', 'Sorafenib [USAN:INN:BAN]', 'SR-00000000529', '1uwh', '3gcs', '3heg', '4asd', 'Hit compound, 8', 'Sorafenib, 4', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)phenoxy)-N-methylpyridine-2-carboxamide', '4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENOXY)-N(SUP 2)-METHYLPYRIDINE-2-CARBOXAMIDE', ""4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide; BAY 43-9006; N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[4-[2-(N-methylcarbamoyl)-4-pyridyloxy]phenyl]urea; Nevaxar; Sorafenib"", ""Manganese(4+), chloro[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl-kappaN21,kappaN22,kappaN23,kappaN24)tetrakis[1-methylpyridiniumato]](2-)]-, chloride (1:4), (SP-5-12)-"", 'BAY 439006', 'Kinome_766', 'SORAFENIB BASE', 'SORAFENIB [MI]', 'Sorafenib (USAN/INN)', 'SORAFENIB [USAN]', 'Nexavar (TN) (Bayer)', 'sorafenib tosilate hydrate', 'SORAFENIB [VANDF]', 'SCHEMBL8218', 'SORAFENIB [WHO-DD]', 'SORAFENIB [EMA EPAR]', 'BAY 43-9006; Sorafenib', 'cid_216239', 'GTPL5711', 'DTXCID5021128', 'BDBM16673', 'L01XE05', 'BCPP000064', 'HMS2043A18', 'HMS3244A15', 'HMS3244A16', 'HMS3244B15', 'HMS3656N20', 'K00597a', 'BCP01767', 'BCP34023', 'EX-A2894', 'BAY439006', 'NSC747971', 'NSC800934', 's7397', 'AKOS005560229', 'AC-1674', 'CCG-269400', 'CS-1590', 'DB00398', 'NSC-747971', 'NSC-800934', 'PB14443', 'SB19942', 'SF-0529', 'BAY-43-0006', 'Sorafenib free base (BAY-43-9006)', 'NCGC00167488-02', 'NCGC00167488-03', 'NCGC00167488-04', 'NCGC00167488-05', 'NCGC00167488-07', 'NCGC00167488-14', '4(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide', 'BS164413', 'HY-10201', ""N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcar bamoyl)-4-pyridyloxy)phenyl)urea"", 'SY009239', 'PA-216239', 'AM20090614', 'NS00005946', 'SW202562-4', 'BA4 43 9006', 'D08524', 'EN300-120647', 'AB00933189-05', 'AB00933189-06', 'AB00933189_08', 'A819449', 'Q421136', 'Q-201728', 'SR-00000000529-1', 'BRD-K23984367-001-01-8', 'Z89277543', 'BAY 439006; BAY439006; BAY-439006', 'Sorafenib (D3); CM-4307; CM 4307; CM4307;Bay 43-9006 (D3)', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl) ureido) phenoxy)-N-methylpicolinamide', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl) ureido)phenoxy)-N-methylpicolinamide', ""N-(3-trifluoromethyl-4-chlorophenyl)-N'-(4-(2-methylcarbamoyl pyridin-4-yl)oxyphenyl)urea"", '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N(sup 2)- methylpyridine-2-carboxamide', '4-(4-(3-(4-chloro-3-trifluoromethylphenyl)ureido)phenoxy)pyridine-2- carboxyllic acid methyamide-4-methylbenzenesulfonate', '4-(4-{3-[4-chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)- N-methylpyridine-2-carboxamide', '4-(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N2-methylpyridine-2-carboxamide', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-picolinamide;tosylic acid', '4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)-amino]phenoxy}-N-methylpyridine-2-carboxamide', '4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-N-methyl-pyridine-2-carboxamide', ""Manganese(4+), chloro[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl-N21,N22,N23,N24)tetrakis[1-methylpyridiniumato]](2-)]-, chloride (1:4), (SP-5-12)-"", ""N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4- pyridyloxy)phenyl)urea"", ""N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl) urea"", 'BAX', '1210608-86-8', 'Sorafenib-[13C,d3]', 'ACT06732', 'STK627350', 'FT-0650736', 'FT-0674632', '475207-59-1', 'Sorafenib (Tosylate)', 'Sorafenib tosylate', 'Sorafenib tosylate [USAN]', 'Sorafenib tosilate', 'BAY 54-9085', '475207-59-1 (tosylate)', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide 4-methylbenzenesulfonate', 'DTXSID9047839', 'CHEBI:50928', '5T62Q3B36J', 'MFCD08235032', 'BAY-54-9085', 'Sorafenib tosilate (JAN)', 'Sorafenib tosylate (USAN)', 'Nexavar(R)', '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N2-methylpyridine-2-carboxamide mono (4-methylbenzenesulfonate)', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid', 'DTXCID9027817', 'SORAFENIB TOSILATE [JAN]', 'BAY 43-9006 tosylate', '1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-((2-(methylcarbamoyl)pyridin-4-yl)oxy)phenyl)urea mono(4-methylbenzenesulfonate)', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide 4-methylbenzenesulfonate.', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide; 4-methylbenzene-1-sulfonic acid', 'CAS-475207-59-1', 'UNII-5T62Q3B36J', 'orafenib tosylate', 'BAY43-9006 mono-p-tosylate', 'BAY 43-9006 mono-p-tosylate', '1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(methylcarbamoyl)pyridin-4-yl]oxy]phenyl]urea mono(4-methylbenzenesulfonate)', '4-(4-(((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)CARBAMOYL)AMINO)PHENOXY)-N-METHYLPYRIDINE-2-CARBOXAMIDE 4-METHYLBENZENESULFONATE', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide 4-methylbenzenesulfonate', 'Nexavar (TN)', 'NSC724772', 'Sorafenib - Nexavar', 'Sorafenib TsOH salt', 'MLS002415564', 'SORAFENIB TOSYLATE [MI]', 'CHEMBL1200485', 'Sorafenib (BAY-43-9006)', 'HMS2219E08', 'HMS3654I09', 'Sorafenib, p-Toluenesulfonate salt', 'SORAFENIB TOSILATE [MART.]', 'SORAFENIB TOSILATE [WHO-DD]', 'SORAFENIB TOSYLATE [USP-RS]', 'Tox21_112489', 'HY-10201A', 's1040', 'AKOS015924650', 'AKOS027469919', 'Tox21_112489_1', 'AC-6799', 'CCG-208000', 'CS-0164', 'ND-0228', 'SORAFENIB TOSYLATE [ORANGE BOOK]', 'NCGC00167488-08', 'SORAFENIB TOSILATE [EP MONOGRAPH]', '2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-, mono(4-methylbenzenesulfonate)', 'BS164414', 'SMR001339079', 'SORAFENIB TOSYLATE [USP MONOGRAPH]', 'SY012324', 'BCP0726000112', 'AM20090612', 'FT-0650737', 'FT-0698449', 'SW202562-3', 'EC-000.2356', 'A25518', 'D06272', 'S-8502', 'Q-201729', 'SR-00000000529-5', '2,5-dioxo-1,4-cyclohexanedicarboxylicaciddimethylester', 'Q27122250', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide tosylate', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-, 4-methylbenzenesulfonate (1:1)', '4-(4-(((4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)CARBAMOYL)AMINO)PHENOXY)-N-METHYLPYRIDINE-2-CARBOXAMIDE 4-METHYLBENZENESULPHONATE', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide4-methylbenzenesulfonate', '4-[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-2-pyridinecarboxamide Tosylate', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydron;4-methylbenzenesulfonate', '4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)-amino]phenoxy}-N-methylpyridine-2-carboxamide tosylate', '4-{4-[({[4-Chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-N -methylpyridine-2-carboxamide tosylate', '4-{4-[({[4-Chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-N-methylpyridine-2-carboxamide tosylate', '4-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido]-phenoxy} -pyridine-2-carboxylic acid methylamide-4-methylbenzenesulfonate', '4-{4-[3-(4-Cl-3-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid methylamide 4-methylbenzenesulfonate', '4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl)benzamide monomethanesulfonate', 'Bay 43-9006 (Tosylate)', 'Sorafenib', 'Sorafenib (Tosylate)', '475207-59-1']"	464.086303	3.754240000000001	both	mcebio	pluskal_mce_1D3_E18_id
JZFPYUNJRRFVQU-UHFFFAOYSA-N	JZFPYUNJRRFVQU	O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1	O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1	niflumic acid	"['niflumic acid', '4394-00-7', 'Landruma', 'Nifluril', 'Forenol', 'Nifluminic acid', '2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid', 'Niflugel', 'Acido niflumico', 'Acide niflumique', 'UP 83', 'Acide niflumique [INN-French]', 'Acido niflumico [INN-Spanish]', 'Acidum niflumicum [INN-Latin]', '2-((3-(Trifluoromethyl)phenyl)amino)nicotinic acid', '2-(3-(Trifluoromethyl)anilino)nicotinic acid', '2-(3-(Trifluoromethyl)-phenyl)aminonicotinic acid', '2-(3-Trifluoromethylanilino)nicotinic Acid', '2-[3-(Trifluoromethyl)anilino]nicotinic acid', '3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-', '2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid', 'Lopac-N-0630', '2-(3-(Trifluoromethyl)phenylamino)nicotinic acid', 'Niflumic acid (INN)', '2-(alpha,alpha,alpha-Trifluoro-m-toluidino)nicotinic acid', '2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID', 'NSC-758196', '2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLIC ACID', '4U5MP5IUD8', 'Niflumic Acid-d5 (Major)', 'MLS000069713', 'NFL', 'DTXSID1023368', 'CHEBI:34888', '3-Pyridinecarboxylic acid, 2-((3-(trifluoromethyl)phenyl)amino)-', 'UP-83', 'MFCD00010569', 'NCGC00015724-10', 'Niflumate', 'SMR000058199', 'CAS-4394-00-7', '2-(3-[Trifluoromethyl]anilino)nicotinic acid', 'Acidum niflumicum', 'NIFLUMIC ACID [INN]', 'Acide niflumique [French]', 'Acido niflumico [Italian]', 'DTXCID903368', 'Niflamol', 'Niflugel (TN)', 'SC 1332', 'CCRIS 5740', '1794811-58-7', 'SR-01000000231', 'EINECS 224-516-2', '2-(3-Trifluoromethyl-phenylamino)-nicotinic acid', 'UNII-4U5MP5IUD8', 'BRN 0489360', '2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid', 'niflumic-acid', 'ni-flumic acid', 'Niflumic acid [INN:BAN:DCF]', 'Actol, analgesic', ""Aza-2 dimethyl-2',3' (tetrazolyl-5)-6 diphenylamino [French]"", 'Prestwick_890', ""Aza-2 dimethyl-2',3' (tetrazolyl-5)-6 diphenylamino"", 'Spectrum_001353', '1td7', 'Opera_ID_1746', 'Prestwick0_000255', 'Prestwick1_000255', 'Prestwick2_000255', 'Prestwick3_000255', 'Spectrum2_000794', 'Spectrum3_001485', 'Spectrum4_000043', 'Spectrum5_001216', 'Niflumic acid (Hit 16)', 'N 0630', 'NIFLUMIC ACID [MI]', '2-[(3-Trifluoromethylphenyl)amino]nicotinic Acid', 'CBiol_001828', 'Lopac0_000845', 'SCHEMBL24706', 'BSPBio_000070', 'BSPBio_001393', 'BSPBio_003069', 'KBioGR_000113', 'KBioGR_000505', 'KBioSS_000113', 'KBioSS_001833', '5-22-13-00598 (Beilstein Handbook Reference)', 'MLS001076327', 'CHEMBL63323', 'DivK1c_000277', 'SPECTRUM1502015', 'SPBio_000928', 'SPBio_002289', 'NIFLUMIC ACID [MART.]', 'BPBio1_000078', 'GTPL2439', 'NIFLUMIC ACID [WHO-DD]', 'BDBM85507', 'HMS500N19', 'KBio1_000277', 'KBio2_000113', 'KBio2_001833', 'KBio2_002681', 'KBio2_004401', 'KBio2_005249', 'KBio2_006969', 'KBio3_000225', 'KBio3_000226', 'KBio3_002569', 'NINDS_000277', '2-[(3-Trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic Acid', 'Bio1_000114', 'Bio1_000603', 'Bio1_001092', 'Bio2_000113', 'Bio2_000593', 'HMS1361F15', 'HMS1568D12', 'HMS1791F15', 'HMS1921D12', 'HMS1989F15', 'HMS2090D19', 'HMS2095D12', 'HMS2234F11', 'HMS3262J11', 'HMS3374H01', 'HMS3402F15', 'HMS3649A08', 'HMS3656P14', 'HMS3712D12', 'HMS3885I03', 'Nicotinic acid, 2-(alpha,alpha,alpha-trifluoro-m-toluidino)-', 'Pharmakon1600-01502015', 'HY-B0493', 'NIFLUMIC ACID [EP IMPURITY]', 'NSC_4488', 'Tox21_110206', 'Tox21_500845', 'CCG-40157', 'DL-457', 'Nicotinic acid, 2-(.alpha.,.alpha.,.alpha.-trifluoro-m-toluidino)-', 'NIFLUMIC ACID [EP MONOGRAPH]', 'NSC758196', 's3018', 'AKOS000519590', 'Tox21_110206_1', 'AC-2652', 'DB04552', 'GS-3202', 'LP00845', 'NSC 758196', 'SDCCGSBI-0050821.P004', 'IDI1_000277', 'IDI1_033863', 'NCGC00015724-01', 'NCGC00015724-02', 'NCGC00015724-03', 'NCGC00015724-04', 'NCGC00015724-05', 'NCGC00015724-06', 'NCGC00015724-07', 'NCGC00015724-08', 'NCGC00015724-09', 'NCGC00015724-11', 'NCGC00015724-12', 'NCGC00015724-13', 'NCGC00015724-14', 'NCGC00015724-17', 'NCGC00015724-29', 'NCGC00023636-03', 'NCGC00023636-04', 'NCGC00023636-05', 'NCGC00023636-06', 'NCGC00023636-07', 'NCGC00023636-08', 'NCGC00023636-09', 'NCGC00261530-01', 'CAS_4394-00-7', 'SBI-0050821.P003', ""2(3'-trifluormethylanilino)-nicotinic acid"", 'AB00052255', 'AM20070143', 'EU-0100845', 'FT-0603659', 'NS00010059', 'SW197011-3', 'T2353', 'EN300-17360', 'A23222', 'D08275', 'H10042', 'M02156', 'S00109', 'AB00052255-17', 'AB00052255_18', 'AB00052255_19', '2-((3-(Trifluoromethyl)phenyl)amino)nicotinicacid', 'Q304285', 'SR-01000000231-2', 'SR-01000000231-5', 'SR-01000000231-6', 'W-106215', 'BRD-K98763141-001-04-3', 'BRD-K98763141-001-06-8', 'BRD-K98763141-001-17-5', 'SR-01000000231-11', 'Z56922127', '2-[3-(Trifluoromethyl)anilino]-3-pyridinecarboxylic acid', 'Niflumic acid, European Pharmacopoeia (EP) Reference Standard', 'BBL003619', 'STK803109', 'niflumic acid', 'Niflumic acid', '4394-00-7']"	282.061612	2.6715600000000013	both	mcebio	pluskal_mce_1D3_E18_id
MLDQJTXFUGDVEO-UHFFFAOYSA-N	MLDQJTXFUGDVEO	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Sorafenib	"['Sorafenib', '284461-73-0', 'Nexavar', 'BAY 43-9006', 'sorafenibum', '4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENOXY)-N-METHYLPICOLINAMIDE', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', 'Sorafenib free base', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide', '100012-18-8', 'UNII-9ZOQ3TZI87', '9ZOQ3TZI87', 'BAY-43-9006', ""N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea"", '4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide', 'DTXSID7041128', 'CHEBI:50924', 'HSDB 8173', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide', '284461-73-0 (free base)', 'MFCD06411450', 'BAY43-9006', 'CHEMBL1336', '4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE', 'EC 608-209-4', 'BAY-439006', 'Sorafenib [INN]', '2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-', '4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide', 'Sorafenib (Nexavar)', 'SORAFENIB (MART.)', 'SORAFENIB [MART.]', '4-(4-{3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide', 'Donafenib (Sorafenib D3)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-', 'NSC-724772', 'NCGC00167488-01', 'Sorafenib [USAN:INN:BAN]', 'SR-00000000529', '1uwh', '3gcs', '3heg', '4asd', 'Hit compound, 8', 'Sorafenib, 4', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)phenoxy)-N-methylpyridine-2-carboxamide', '4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENOXY)-N(SUP 2)-METHYLPYRIDINE-2-CARBOXAMIDE', ""4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide; BAY 43-9006; N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[4-[2-(N-methylcarbamoyl)-4-pyridyloxy]phenyl]urea; Nevaxar; Sorafenib"", ""Manganese(4+), chloro[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl-kappaN21,kappaN22,kappaN23,kappaN24)tetrakis[1-methylpyridiniumato]](2-)]-, chloride (1:4), (SP-5-12)-"", 'BAY 439006', 'Kinome_766', 'SORAFENIB BASE', 'SORAFENIB [MI]', 'Sorafenib (USAN/INN)', 'SORAFENIB [USAN]', 'Nexavar (TN) (Bayer)', 'sorafenib tosilate hydrate', 'SORAFENIB [VANDF]', 'SCHEMBL8218', 'SORAFENIB [WHO-DD]', 'SORAFENIB [EMA EPAR]', 'BAY 43-9006; Sorafenib', 'cid_216239', 'GTPL5711', 'DTXCID5021128', 'BDBM16673', 'L01XE05', 'BCPP000064', 'HMS2043A18', 'HMS3244A15', 'HMS3244A16', 'HMS3244B15', 'HMS3656N20', 'K00597a', 'BCP01767', 'BCP34023', 'EX-A2894', 'BAY439006', 'NSC747971', 'NSC800934', 's7397', 'AKOS005560229', 'AC-1674', 'CCG-269400', 'CS-1590', 'DB00398', 'NSC-747971', 'NSC-800934', 'PB14443', 'SB19942', 'SF-0529', 'BAY-43-0006', 'Sorafenib free base (BAY-43-9006)', 'NCGC00167488-02', 'NCGC00167488-03', 'NCGC00167488-04', 'NCGC00167488-05', 'NCGC00167488-07', 'NCGC00167488-14', '4(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide', 'BS164413', 'HY-10201', ""N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcar bamoyl)-4-pyridyloxy)phenyl)urea"", 'SY009239', 'PA-216239', 'AM20090614', 'NS00005946', 'SW202562-4', 'BA4 43 9006', 'D08524', 'EN300-120647', 'AB00933189-05', 'AB00933189-06', 'AB00933189_08', 'A819449', 'Q421136', 'Q-201728', 'SR-00000000529-1', 'BRD-K23984367-001-01-8', 'Z89277543', 'BAY 439006; BAY439006; BAY-439006', 'Sorafenib (D3); CM-4307; CM 4307; CM4307;Bay 43-9006 (D3)', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl) ureido) phenoxy)-N-methylpicolinamide', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl) ureido)phenoxy)-N-methylpicolinamide', ""N-(3-trifluoromethyl-4-chlorophenyl)-N'-(4-(2-methylcarbamoyl pyridin-4-yl)oxyphenyl)urea"", '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N(sup 2)- methylpyridine-2-carboxamide', '4-(4-(3-(4-chloro-3-trifluoromethylphenyl)ureido)phenoxy)pyridine-2- carboxyllic acid methyamide-4-methylbenzenesulfonate', '4-(4-{3-[4-chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)- N-methylpyridine-2-carboxamide', '4-(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N2-methylpyridine-2-carboxamide', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-picolinamide;tosylic acid', '4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)-amino]phenoxy}-N-methylpyridine-2-carboxamide', '4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-N-methyl-pyridine-2-carboxamide', ""Manganese(4+), chloro[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl-N21,N22,N23,N24)tetrakis[1-methylpyridiniumato]](2-)]-, chloride (1:4), (SP-5-12)-"", ""N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4- pyridyloxy)phenyl)urea"", ""N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl) urea"", 'BAX', '1210608-86-8', 'Sorafenib-[13C,d3]', 'ACT06732', 'STK627350', 'FT-0650736', 'FT-0674632', 'Sorafenib', 'Sorafenib', '284461-73-0']"	464.086303	3.754240000000001	both	mcebio	pluskal_mce_1D3_E19_id
YMTINGFKWWXKFG-UHFFFAOYSA-N	YMTINGFKWWXKFG	CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1	CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1	fenofibrate	"['fenofibrate', '49562-28-9', 'Procetofen', 'Lipantil', 'Tricor', 'Lipidil', 'Antara', 'Fenobrate', 'Lipanthyl', 'Triglide', 'Secalip', 'Fenoglide', 'Finofibrate', 'Proctofene', 'Fenogal', 'Lipirex', 'Lipoclar', 'Lipofen', 'Lipofene', 'Sedufen', 'Elasterin', 'Fenotard', 'Protolipan', 'Ankebin', 'Lipifen', 'Liposit', 'Lipsin', 'Nolipax', 'Elasterate', 'Procetofene', 'Lipidex', 'Luxacor', 'Fenofibratum', 'Fenofibrato', 'Supralip', 'Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate', 'Fenofibratum [INN-Latin]', 'Fenofibrato [INN-Spanish]', 'Lipantil (TN)', 'Antara (micronized)', 'Tricor (TN)', 'TRICOR (MICRONIZED)', 'propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate', 'LF-178', 'FENOFIBRATE (MICRONIZED)', 'Fenofibrate micronized', 'Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate', 'Procetoken', 'CCRIS 7282', 'NSC 281319', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester', 'Fenofibrate delayed release', ""Isopropyl (4'-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate"", 'EINECS 256-376-3', 'FNF', 'UNII-U202363UOS', 'BRN 2062462', 'CHEBI:5001', 'DTXSID2029874', 'HSDB 7736', 'Fenofibrate (Standard)', 'U202363UOS', 'Propanoic acid, 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-, 1-methylethyl ester', 'Isopropyl 2-(p-(p-chlorobenzoyl)phenoxy)-2-methylpropionate', 'MFCD00133314', 'CHEMBL672', 'Propanoic acid, 2-(4-(4-chlorobenzoyl)phenoxy)-2-methyl-, 1-methylethyl ester', 'MLS000028515', 'DTXCID209874', 'isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate', 'Phenofibrate', 'Lofibra', 'EC 256-376-3', 'Fenofibrate [USAN:USP:INN:BAN]', 'propan-2-yl 2-{4-[(4-chlorophenyl)carbonyl]phenoxy}-2-methylpropanoate', 'NSC-281319', 'NCGC00015437-10', 'SMR000058299', 'CAS-49562-28-9', 'C20H21ClO4', 'Fenofibratum (INN-Latin)', 'Fenofibrato (INN-Spanish)', 'FENOFIBRATE (MART.)', 'FENOFIBRATE [MART.]', 'FENOFIBRATE (USP-RS)', 'FENOFIBRATE [USP-RS]', 'FENOFIBRATE (EP MONOGRAPH)', 'FENOFIBRATE (USP IMPURITY)', 'FENOFIBRATE [EP MONOGRAPH]', 'FENOFIBRATE [USP IMPURITY]', 'Fenomax', 'Isopropyl 2-[p-(p-chlorobenzoyl)phenoxy]-2-methylpropionate', 'Pharmavit', 'Fulcro', 'FENOFIBRATE (USP MONOGRAPH)', 'FENOFIBRATE [USP MONOGRAPH]', 'Fenofibrate (USAN:USP:INN:BAN)', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic acid isopropyl ester', 'CIP-Fenofibrate', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic acid 1-methylethyl ester', 'LCP-FenoChol', 'LCP-Feno', 'Triglide (TN)', 'Fenofibrate IDD-P', 'Lipofen (TN)', 'Antara (TN)', 'SR-01000000091', 'LF 178', 'Lipidax', 'Isopropyl 2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionate', 'propan-2-yl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate', 'Fenofibrate,(S)', 'GRS-027', 'Prestwick_217', 'Fenofibratefilm coated', 'Spectrum_001250', 'Opera_ID_328', 'FENOFIBRATE [MI]', 'Prestwick0_000275', 'Prestwick1_000275', 'Prestwick2_000275', 'Prestwick3_000275', 'Spectrum2_001390', 'Spectrum3_001431', 'Spectrum4_000413', 'Spectrum5_001479', 'FENOFIBRATE [INN]', 'FENOFIBRATE [JAN]', 'Lopac-F-6020', 'FENOFIBRATE [HSDB]', 'FENOFIBRATE [USAN]', 'F 6020', 'FENOFIBRATE [VANDF]', 'SCHEMBL4670', 'Lopac0_000486', 'BSPBio_000150', 'BSPBio_003162', 'FENOFIBRATE [WHO-DD]', 'KBioGR_000706', 'KBioSS_001730', 'MLS001148191', 'MLS002548878', 'BIDD:GT0574', 'DivK1c_000557', 'Fenofibrate (JAN/USP/INN)', 'SPECTRUM1501010', 'SPBio_001380', 'SPBio_002369', 'FENOFIBRATE [EMA EPAR]', 'Fenofibrate, >=99%, powder', 'BPBio1_000166', 'Fenofibrate (Tricor, Trilipix)', 'GTPL7186', 'HMS501L19', 'KBio1_000557', 'KBio2_001730', 'KBio2_004298', 'KBio2_006866', 'KBio3_002382', 'C10AB05', 'FENOFIBRATE [ORANGE BOOK]', 'NINDS_000557', 'HMS1568H12', 'HMS1921B17', 'HMS2090G20', 'HMS2092B05', 'HMS2095H12', 'HMS2231B14', 'HMS3259K03', 'HMS3261B13', 'HMS3369M13', 'HMS3649D20', 'HMS3655K12', 'HMS3712H12', 'isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate', 'Pharmakon1600-01501010', 'BCP21243', 'Tox21_110147', 'Tox21_300151', 'Tox21_500486', 'BDBM50085042', 'CCG-38996', 'HY-17356R', 'NSC281319', 'NSC757822', 's1794', 'AKOS005107777', 'Propanoic acid, 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-, 1-methylethylester', 'Tox21_110147_1', 'AB03716', 'AC-4227', 'CS-0892', 'DB01039', 'LP00486', 'MS-2223', 'NC00452', 'NSC-757822', 'SDCCGSBI-0050470.P004', 'IDI1_000557', 'NCGC00015437-01', 'NCGC00015437-02', 'NCGC00015437-03', 'NCGC00015437-04', 'NCGC00015437-05', 'NCGC00015437-06', 'NCGC00015437-07', 'NCGC00015437-08', 'NCGC00015437-09', 'NCGC00015437-11', 'NCGC00015437-12', 'NCGC00015437-13', 'NCGC00015437-14', 'NCGC00015437-16', 'NCGC00015437-17', 'NCGC00015437-31', 'NCGC00021475-03', 'NCGC00021475-04', 'NCGC00021475-05', 'NCGC00021475-06', 'NCGC00021475-07', 'NCGC00021475-08', 'NCGC00253945-01', 'NCGC00261171-01', 'FENOFIBRATE (MICRONIZED) (fenofibrate', 'Fenofibrate, analytical reference material', 'HY-17356', 'SY052561', 'SBI-0050470.P003', 'AB00052196', 'CS-0695026', 'EU-0100486', 'F0674', 'FT-0626400', 'FT-0654669', 'NS00000285', 'SW196525-4', 'C07586', 'D00565', 'AB00052196-15', 'AB00052196-16', 'AB00052196_17', 'AB00052196_18', 'A827746', 'Q419724', 'Q-201111', 'SR-01000000091-2', 'SR-01000000091-5', 'SR-01000000091-6', 'SR-01000000091-8', 'BRD-K50388907-001-05-6', 'BRD-K50388907-001-18-9', 'BRD-K50388907-001-20-5', 'SR-01000000091-16', 'Z1501485369', 'Fenofibrate, European Pharmacopoeia (EP) Reference Standard', 'Isopropyl 2-(4-(4-chlorobenzoyl)-phenoxy)-2-methylpropanoate', '1-methylethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate', '2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoicacidisopropylester', 'Fenofibrate, United States Pharmacopeia (USP) Reference Standard', ""Isopropyl (4''-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate"", '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic acid 1-methyl-ethyl ester', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic Acid Isopropyl Ester', 'Fenofibrate, Pharmaceutical Secondary Standard; Certified Reference Material', 'isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate;Fenofibrate', 'ALBB-028958', 'DB-051642', 'fenofibrate', 'Fenofibrate', '49562-28-9']"	360.112837	4.108170000000003	positive	mcebio	pluskal_mce_1D3_E19_id
DPLVJSMBNOUIIM-VIFPVBQESA-N	DPLVJSMBNOUIIM	CC(C)(C)OC(=O)N1CCCC1c1nc(C(=O)O)cs1	CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C(=O)O)cs1	Antibiotic-5d	['Antibiotic-5d', '251349-54-9', '2-[(2S)-1-[(1,1-DIMETHYLETHOXY)CARBONYL]2-PYRROLIDINYL]-4-THIAZOLECARBOXYLIC ACID', '(S)-2-(1-(tert-butoxycarbonyl)pyrrolidin-2-yl)thiazole-4-carboxylic acid', '2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid', 'MFCD22371193', '2-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid', 'SCHEMBL1276058', 'BKA34954', 'AKOS032944900', 'CS-6105', 'AS-73827', 'HY-100833', 'C13617', 'A858382', '(S)-2-(1-Boc-pyrrolidin-2-yl)thiazole-4-carboxylic Acid', '2-((S)-1-tert-butoxycarbonyl-pyrrolidin-2-yl)-thiazole-4-carboxylic acid', '2-[(2S)-1-(tert-Butoxycarbonyl)pyrrolidine-2alpha-yl]thiazole-4-carboxylic acid', 'Antibiotic-5d', 'Antibiotic-5d', '251349-54-9']	298.098728	2.8038800000000013	missing	mcebio	pluskal_mce_1D3_E19_id
QPCDCPDFJACHGM-UHFFFAOYSA-N	QPCDCPDFJACHGM	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	Pentetic acid	"['Pentetic acid', 'diethylenetriaminepentaacetic acid', '67-43-6', 'DTPA', 'Detapac', 'Detarex', 'Titriplex V', 'Perma kleer', 'Monaquest CAI', 'Hamp-Ex Acid', 'Penthanil', 'Dabeersen 503', 'CHEL 330 acid', 'Diethylenetriamine Pentaacetic Acid', 'Pentacarboxymethyldiethylenetriamine', 'Chel DTPA', 'Dissolvine D', 'Acidum penteticum', 'H5dtpa', '(Diethylenetrinitrilo)pentaacetic acid', 'Pentetate', 'Penthamil', 'Acido pentetico', 'Acide pentetique', ""Diethylenetriamine-N,N,N',N'',N''-pentaacetic acid"", 'DTP-A', '1,1,4,7,7-Diethylenetriaminepentaacetic acid', 'DETPA', 'NSC 7340', 'Diethylene triamine pentaacetic acid', 'Glycine, N,N-bis(2-(bis(carboxymethyl)amino)ethyl)-', 'Monaquest', 'Diethylenetriaminepentacetic acid', '2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid', 'NSC-7340', 'EINECS 200-652-8', 'UNII-7A314HQM0I', '3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)-', 'BRN 1810219', 'NANODTPA', '7A314HQM0I', 'Acide pentetique [INN-French]', 'Acido pentetico [INN-Spanish]', 'Acidum penteticum [INN-Latin]', 'N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine', 'N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine', 'DTXSID2023434', 'CHEBI:35739', 'Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-', 'NSC7340', '(Diethylenetriamine)pentaacetic acid', 'Chel 330', 'Acetic acid, ((carboxymethylimino)bis(ethylenenitrilo))tetra-', 'MFCD00004289', 'N,N-Bis(2-(bis(carboxymethyl)amino)ethyl)glycine', 'N,N-Bis(2-(bis-(carboxymethyl)amino)ethyl)-glycine', ""2,2'-(Carboxymethylimino)bis(ethyliminodiessigsaeure)"", 'NANODTPA COMPONENT DTPA', ""Acetic acid, 2,2',2'',2'''-(((carboxymethyl)imino)bis(2,1-ethanediylnitrilo))tetrakis-"", 'DTXCID603434', '(((Carboxymethyl)imino)bis(ethylenenitrilo))tetraacetic acid', 'EC 200-652-8', 'diethylenetriaminepentaacetate', '4-04-00-02454 (Beilstein Handbook Reference)', ""N,N,N',N'',N''-diethylenetriaminepentaacetic acid"", 'Pentetic acid [USAN:USP:INN:BAN]', 'Diethylenetriaminepentaacetic acid;DTPA', 'NANODTPA ZN-DTPA COMPONENT DTPA', 'CAS-67-43-6', 'NANO-DTPA CAPSULE COMPONENT DTPA', 'NCGC00015360-05', '2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetic acid', 'Pentaind', ""2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid"", 'PENTETIC ACID (II)', 'PENTETIC ACID [II]', 'N,N-Bis(2-[bis(carboxymethyl)amino]ethyl)glycine', 'Penthamil (VAN)', 'PENTETIC ACID (MART.)', 'PENTETIC ACID [MART.]', 'Acide pentetique (INN-French)', 'Acido pentetico (INN-Spanish)', 'Acidum penteticum (INN-Latin)', 'PENTETIC ACID (USP-RS)', 'PENTETIC ACID [USP-RS]', '[[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic acid', '[[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]', 'Pentetic acid (USAN:USP:INN:BAN)', 'PENTETIC ACID (USP MONOGRAPH)', 'PENTETIC ACID [USP MONOGRAPH]', 'Diethylenetriaminepentaacetic acid, 99%', ""2,2',2'',2'''-((((Carboxymethyl)azanediyl)bis(ethane-2,1-diyl))bis(azanetriyl))tetraacetic acid"", 'SR-01000075826', 'Acetic acid, [(carboxymethylimino)bis(ethylenenitrilo)]tetra-', 'pentetic-acid', '(((carboxymethyl)imino)bis(1,2-ethanediylnitrilo)tetraacetic acid)', 'Diethylenetriaminepentaaceticacid', ""Acetic acid, 2,2',2'',2'''-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-"", 'Pentaacetic Acid, Diethylenetriamine', 'Penta(carboxymethyl)diethylenetriamine', 'Pentetic acid; DTPA', 'N-Carboxymethyliminobis(ethylenenitrilo)tetra(acetic acid)', 'Plexene D (Salt/Mix)', 'Syntron C (Salt/Mix)', 'Kiresuto P (Salt/Mix)', 'Tetralon B (Salt/Mix)', 'Prestwick0_000941', 'Prestwick1_000941', 'Prestwick2_000941', 'Prestwick3_000941', 'Lopac-D-6518', 'PENTETATE [VANDF]', 'Chel 330 (Salt/Mix)', 'CHEMBL780', 'Pentetic acid (USP/INN)', 'PENTETIC ACID [MI]', 'PENTETIC ACID [INN]', 'Lopac0_000431', 'SCHEMBL17138', 'BSPBio_000902', 'PENTETIC ACID [INCI]', 'PENTETIC ACID [USAN]', 'PENTETIC ACID [VANDF]', 'SPBio_003061', 'BPBio1_000994', 'PENTETIC ACID [WHO-DD]', '(Carboxymethylimino)bis(ethylenenitrilo)tetraacetic acid', 'V09AX01', 'V09CA01', 'BDBM610684', 'HMS1570N04', 'HMS2094E03', 'HMS2097N04', 'HMS3261G04', 'HMS3714N04', 'Pharmakon1600-01506082', 'HY-B1335', 'US10624871, Compound 12', 'Tox21_110131', 'Tox21_500431', 'AC-333', 'NSC759314', 's4824', 'WLN: QV1N1VQ2N1VQ2N1VQ1VQ', 'AKOS005446652', 'Tox21_110131_1', 'CCG-204523', 'DB14007', 'LP00431', 'NSC-759314', 'SDCCGSBI-0050416.P003', 'NCGC00015360-01', 'NCGC00015360-02', 'NCGC00015360-03', 'NCGC00015360-04', 'NCGC00015360-06', 'NCGC00015360-08', 'NCGC00015360-09', 'NCGC00015360-12', 'NCGC00093852-01', 'NCGC00093852-02', 'NCGC00093852-03', 'NCGC00261116-01', 'VS-01284', 'SBI-0050416.P002', '1,4,7,7-Diethylenetriaminepentaacetic acid', 'AB00375916', 'CS-0013088', 'D0504', 'EU-0100431', 'FT-0624901', 'NS00007493', 'D 6518', 'D05422', 'Diethylenetriaminepentaacetic acid, p.a., 99%', 'EN300-199939', 'AB00375916-04', 'AB00375916_05', 'DIETHYLENETRIAMINE PENTAACETIC ACID [VANDF]', ""Diethylenetriamine-N,N',N'',N''-pentaacetic acid"", ""diethylenetriamine-n,n,n',n',n''-pentaacetic acid"", 'Glycine,N-bis[2-[bis(carboxymethyl)amino]ethyl]-', 'Q416487', 'N,N-bis {2-[bis(carboxymethyl)amino]ethyl}glycine', 'SR-01000075826-1', 'SR-01000075826-4', 'BRD-K40621224-001-01-8', 'Diethylenetriaminepentaacetic acid, >=98% (titration)', 'Diethylenetriaminepentaacetic acid, >=99% (titration)', 'N, {N-Bis[2-[bis(carboxymethyl)amino]ethyl]glycine}', 'Glycine, {N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-}', '3,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)-', ""DIETHYLENETRIAMINE- N,N,N',N',N''-PENTAACETIC ACID"", ""DTPA, Diethylenetriamine-N,N,N',N'',N''-pentaacetic acid"", '(((Carboxymethyl)imino)bis(ethylenenitrilo))-tetraacetic acid', '{[[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic} acid', 'Acetic acid, {[(carboxymethylimino)bis(ethylenenitrilo)]tetra-}', 'Pentetic acid, United States Pharmacopeia (USP) Reference Standard', ""Acetic acid,2',2'',2'''-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-"", '1004765-76-7', ""2,2',2'',2'''-(2,2'-(carboxymethylazanediyl)bis(ethane-2,1-diyl)bis(azanetriyl))tetraacetic acid"", 'DTPA (Pentetic Acid)', 'BBL002988', 'STK373226', '86050-77-3', 'Gadopentetate (dimeglumine)', 'SH-L-451A;Gadopentetic acid dimeglumine salt', 'GADOPENTETATEMEGLUMINE', 'MFCD00867271', 's4852', 'AKOS025311423', 'CCG-270583', 'AC-30723', 'F20672', 'SH-L-451A; Gadopentetic acid dimeglumine salt', 'Pentetic acid', 'Gadopentetate (dimeglumine)', '86050-77-3']"	393.138344	-2.684599999999993	missing	mcebio	pluskal_mce_1D3_E19_id
LUKBXSAWLPMMSZ-OWOJBTEDSA-N	LUKBXSAWLPMMSZ	Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1	Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1	resveratrol	"['resveratrol', '501-36-0', 'trans-resveratrol', ""3,4',5-Trihydroxystilbene"", '(E)-5-(4-Hydroxystyryl)benzene-1,3-diol', ""3,5,4'-Trihydroxystilbene"", '(E)-resveratrol', 'Resvida', ""3,4',5-Stilbenetriol"", '5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol', ""3,4',5-Trihydroxy-trans-stilbene"", 'Biofort', 'Cuspidatin', 'SRT 501', 'SRT-501', '(E)-5-(p-Hydroxystyryl)resorcinol', 'Resveratrol p 5', '5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol', 'SRT501', 'Resveratrol(e)-form', ""3,5,4'-Trihydroxy-trans-stilbene"", 'Melinjo resveratrol 20', 'CHEBI:45713', 'Srt 501m', ""trans-3,4',5-trihydroxystilbene"", '5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol', 'NSC 327430', 'NSC-327430', ""trans-1,2-(3,4',5-Trihydroxydiphenyl)ethylene"", 'CCRIS 8952', '5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol', 'DTXSID4031980', 'UNII-Q369O8926L', 'HSDB 7571', 'Resveratrol (Standard)', '5-((1E)-2-(4-Hydroxyphenyl)ethenyl)-1,3-benzenediol', 'Ca 1201', 'C14H12O3', '1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)ethenyl)-, (E)-', '1,3-Benzenediol, 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]-', 'BIA 6-512', 'BIA-6-512', 'NSC327430', 'CHEMBL165', 'Q369O8926L', '(E)-5-[2-(4-hydroxyphenyl)ethenyl]-1,3-benzendiol', 'MLS000069735', '133294-37-8', 'DTXCID2011980', 'CHEBI:27881', ""trans-3,4',5 - trihydroxystilbene"", 'MFCD00133799', 'SMR000058206', 'RESVERATROL (MART.)', 'RESVERATROL [MART.]', '1,3-Benzenediol, 5-((E)-2-(4-hydroxyphenyl)ethenyl)-', 'Resveratol', 'TRANS-RESVERATROL (USP-RS)', 'TRANS-RESVERATROL [USP-RS]', '5-((E)-2-(4-HYDROXYPHENYL)-ETHENYL) BENZENE-1,3 DIOL', 'trans Resveratrol', ""3,4',5-trihydroxy-stilbene"", 'Resveratrol, natural', '5-(2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol', 'SR-01000000163', '5-((E)-2-(4-hydroxyphenyl)vinyl)benzene-1,3-diol', '1,3-Benzenediol, 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-', 'Jotrol', '3fts', '4jaz', '4qer', 'Resveratrol, E-', 'Resveratrol,(S)', 'KUC104385N', 'Stilbene, 2f', 'TaxusChinensisiRehd', 'NCGC00015894-02', 'CAS-501-36-0', 'STL', 'Prestwick_619', 'Resveratrol, trans-', '(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol', 'KSC-10-164', 'Resveratrol, synthetic', 'RM-1812', 'Opera_ID_586', 'RESVERATROL [MI]', 'Prestwick2_000508', 'Prestwick3_000508', 'Spectrum5_000552', 'RESVERATROL [HSDB]', 'RESVERATROL [INCI]', 'R 5010', 'RESVERATROL [VANDF]', '1,3-Benzenediol, 5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]-', 'Lopac0_001111', 'REGID_for_CID_6240', 'SCHEMBL19425', 'BSPBio_000435', 'BSPBio_001114', 'BSPBio_003461', 'RESVERATROL [WHO-DD]', 'MLS001055357', 'MLS001076538', 'MLS001424228', 'MLS002207121', 'MLS002222231', 'SPECTRUM1502223', 'CU-01000001503-3', 'BPBio1_000479', 'cid_445154', 'GTPL8741', 'SGCUT00007', 'Resveratrol, analytical standard', 'REGID_for_CID_445154', 'BDBM23926', 'Resveratrol, >=99% (HPLC)', 'AMY5760', '2l98', 'BCPP000091', 'HMS1362H15', 'HMS1569F17', 'HMS1792H15', 'HMS1921N04', 'HMS1990H15', 'HMS2052I09', 'HMS2096F17', 'HMS2232A18', 'HMS3263O04', 'HMS3403H15', 'HMS3412O14', 'HMS3649A20', 'HMS3676O14', 'BCP01416', 'to_000079', 'Tox21_110257', 'Tox21_201374', 'Tox21_303376', 'Tox21_501111', 'AC-727', 'CCG-38874', 'HB4055', 'HY-16561R', 'LMPK13090005', 's1396', 'AKOS005720936', 'Tox21_110257_1', 'CS-1050', 'DB02709', 'KS-5047', 'LP01111', 'NC00349', 'SDCCGMLS-0002998.P003', 'SDCCGSBI-0051080.P003', 'IDI1_002152', 'NCGC00017352-05', 'NCGC00017352-06', 'NCGC00017352-07', 'NCGC00017352-08', 'NCGC00017352-09', 'NCGC00017352-10', 'NCGC00017352-11', 'NCGC00017352-12', 'NCGC00017352-13', 'NCGC00017352-14', 'NCGC00017352-15', 'NCGC00017352-16', 'NCGC00017352-17', 'NCGC00017352-18', 'NCGC00017352-19', 'NCGC00017352-24', 'NCGC00017352-31', 'NCGC00017352-37', 'NCGC00017352-39', 'NCGC00024003-00', 'NCGC00024003-04', 'NCGC00024003-05', 'NCGC00024003-06', 'NCGC00024003-07', 'NCGC00024003-08', 'NCGC00024003-09', 'NCGC00024003-10', 'NCGC00024003-11', 'NCGC00024003-12', 'NCGC00024003-13', 'NCGC00024003-14', 'NCGC00257465-01', 'NCGC00258925-01', 'NCGC00261796-01', '1ST40018', 'AS-12413', 'HY-16561', 'CS-0694771', 'EU-0101111', 'R0071', 'Resveratrol, Vetec(TM) reagent grade, 98%', 'SW196786-4', ""trans [2,5,4'-trihydroxydiphenyl] ethylene"", 'C03582', 'N88795', '5-[2-(4-hydroxyphenyl)vinyl]-1,3-benzenediol', 'AB00052942-29', 'AB00052942_31', 'trans-Resveratrol 100 microg/mL in Acetonitrile', 'A827984', 'Q407329', '5-[(E)-2-(4-Hydroxyphenyl)vinyl]-1,3-benzoldiol', 'SR-01000000163-3', 'SR-01000000163-4', 'SR-01000000163-9', '5-[(E)-2-(4-Hydroxyphenyl)ethenyl]benzol-1,3-diol', '5-[(E)-2-(4-Hydroxyphenyl)vinyl]-1,3-benzenediol', '5[(E)-2-(4-Hydroxyphenyl)-vinyl]benzene 1,3-diol', 'BRD-K25591257-001-01-2', 'BRD-K80738081-001-06-2', 'BRD-K80738081-001-07-0', 'BRD-K80738081-001-09-6', 'BRD-K80738081-001-10-4', 'BRD-K80738081-001-23-7', 'SR-01000000163-10', 'SR-01000000163-11', 'SR-01000000163-16', '(E)-1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethene', '(E)1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethene', '5-((1E)-2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol', '5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3,benzenediol', 'Resveratrol, certified reference material, TraceCERT(R)', 'Resveratrol, European Pharmacopoeia (EP) Reference Standard', '1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)-ethenyl)-, (E)-', '533C1DA0-4104-42B5-9D32-9265F40857E4', 'trans-Resveratrol, United States Pharmacopeia (USP) Reference Standard', '(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol', '31100-06-8', 'InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1', 'ACT09778', 'BBL028252', 'STL146386', ""3,4',5-Trihydroxy-trans-stilbene 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]-1,3-benzenediol"", 'trans-Resveratrol; SRT501', 'resveratrol', 'Resveratrol', '501-36-0']"	228.078644	1.4771499999999995	negative	mcebio	pluskal_mce_1D3_E19_id
SOYKEARSMXGVTM-UHFFFAOYSA-N	SOYKEARSMXGVTM	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	chlorpheniramine	['chlorpheniramine', 'Chlorphenamine', '132-22-9', 'Chlorophenylpyridamine', 'Teldrin', 'Chloropheniramine', 'Clorfeniramina', 'Haynon', 'Chlor-trimeton', 'Chlorprophenpyridamine', 'Allergican', 'Allergisan', 'Chloropiril', 'Clorfenamina', 'Histadur', 'Polaronil', 'Chloropheniramine-d4', 'Chlorpheniraminum', 'Chlorpheniramine maleate', 'Chloroprophenpyridamine', 'Chlorphenaminum', 'Phenetron', '4-Chloropheniramine', 'Chlorpheniramine polistirex', 'Clofeniramina', 'Chlorphenamin', '1-(p-Chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane', 'HSDB 3032', '3-(p-Chlorophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine', 'gamma-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine', 'gamma-(4-Chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine', '1-(p-Chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpropylamine', '3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine', '3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine', 'Clorfenamina [INN-Spanish]', 'EINECS 205-054-0', 'Chlorphenaminum [INN-Latin]', 'UNII-3U6IO1965U', '2-Pyridinepropanamine, gamma-(4-chlorophenyl)-N,N-dimethyl-', 'Chlo-amine', 'Chlorphenamine [INN]', 'CHEBI:52010', '3U6IO1965U', 'CHEMBL505', 'Chlorphenamine Maleate', 'Dexchlorpheniramine free base', '2-(p-Chloro-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine', 'Cloropiril', 'DTXSID0022804', '783AHI015X', '25523-97-1 (free base)', 'Chlorphenamine (INN)', '3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine', 'Hayon', 'Aller-Chlor', 'CHLORPHENIRAMINE COMPONENT OF TUZISTRA', 'TUZISTRA COMPONENET OF CHLORPHENIRAMINE', 'Clorfenamina (INN-Spanish)', 'Chlorphenaminum (INN-Latin)', 'Chloropheniramine maleate', '2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine', 'Telachlor', 'Clorfeniramina [Italian]', 'Chlorpheniramine-d6see c424303', '113-92-8', 'Chlorphenamine [INN:BAN]', 'PiriIton', 'Chlor-Pro', '[3H]Chlorphenamine', 'Clofeniramina (TN)', '[3H]Chlorpheniramine', 'chlorpheniaramine maleate', 'S-(+)-Chlorpheniramine', 'Prestwick0_000117', 'Prestwick1_000117', 'Prestwick2_000117', 'Prestwick3_000117', 'NCGC00015227-04', '5-HT,N-ACETYL', 'SCHEMBL4219', 'Lopac0_000261', 'Oprea1_779072', 'BSPBio_000134', 'CHLORPHENIRAMINE [MI]', 'DivK1c_000596', 'SPBio_002073', 'CHLORPHENIRAMINE [HSDB]', 'BPBio1_000148', 'DTXCID402804', 'GTPL6976', 'CHLORPHENAMINE [WHO-DD]', 'CHLORPHENIRAMINE [VANDF]', 'BDBM35938', 'KBio1_000596', 'R06AB04', 'NINDS_000596', 'HMS2090M21', 'HMS3428J07', 'Chlorpheniramine polistirex [USAN]', '2-Pyridinepropanamine, .gamma.-(4-chlorophenyl)-N,N-dimethyl-', 'HY-B0286', 'BBL012285', 'STK736174', 'AKOS001650136', 'AKOS022060794', 'CCG-108982', 'DB01114', 'SB19135', 'SDCCGSBI-0050249.P002', 'IDI1_000596', 'NCGC00015227-03', 'NCGC00015227-05', 'NCGC00015227-06', 'NCGC00015227-09', 'NCGC00015227-19', 'NCGC00162108-01', 'NCGC00162108-02', 'CS-0009285', 'NS00010179', 'C06905', 'D07398', 'EN300-708772', 'L000003', 'Q420133', 'W-108317', 'BRD-A04553218-050-03-0', 'BRD-A04553218-050-08-9', '[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine', '.gamma.-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine', '2-(P-CHLORO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)BENZYL)PYRIDINE', 'N-[3-(4-Chlorophenyl)-3-(2-pyridinyl)propyl]-N,N-dimethylamine #', 'n.-Propanamine, 3-(4-chlorophenyl)-3-(2-pyridyl)-N,N-dimethyl-', '2-Pyridinepropanamine, .gamma.-(4-chlorophenyl)-N,N-dimethyl-, (S)-', 'Pyridine, 2-[p-chloro-.alpha.-[2-(dimethylamino)ethyl]benzyl]-, (S)-(+)-', 'D-Chlorpheniramine', 'Pyridine, 2-(p-chloro-alpha-(2-(dimethylamino)ethyl)benzyl)-', 'Chlorpheniramine-[d6]', 'Chlorpheniramine Maleate B.P.', 'FT-0665002', 'FT-0772034', '(?)-3-(4-Chlorophenyl)-N,N-dimethyl-3-(2-pyridinyl)propan-1-amine', 'Chlorpheniramine (maleate)', 'Neorestamin', 'Synistamin', 'Piriton', 'Antagonate', 'Kloromin', 'Chlorphenamine hydrogen maleate', 'Histaspan', 'Pyridamal', 'Efidac', 'NCI-C55265', 'Chlorphenamine maleates', 'V1Q0O9OJ9Z', 'Chlorpheniramine Maleate Salt', 'Chlorprophenpyridamine maleate', 'CHEBI:3645', '3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate', 'NSC-756684', 'Chlortrimeton', 'Allerclor', 'Allergin', 'Chlormene', 'Ibioton', 'Lorphen', 'Alunex', 'Dehist', 'Piriex', 'Chlor-tripolon', 'C-Meton', '(Z)-but-2-enedioic acid;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine', 'Histadur dura-tabs', 'Chlor-Trimeton OD', 'Pyridamal 100', 'Pyridamal-100', 'Polaronil [German]', 'Carbinoxamide maleate', 'Chlor-Trimeton Allergy', 'Phenalin', 'Chlor-Trimeton Injection', 'Histaspan-Plus', 'Histaspan-D', 'Medique chlorphen', 'dl-Chlorpheniramine maleate', 'Ru-Tuss Capsules', 'SMR000466271', 'Chloroprophenpyridamine maleate', 'CCRIS 1418', '3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-aminium (2Z)-3-carboxyprop-2-enoate', 'Chlor-trimeton 12 hour', 'Efidac 24 Chlorpheniramine Maleate', 'SR-01000075261', 'M.P. chlorcaps T.D.', 'EINECS 204-037-5', 'MFCD00069225', 'Chlorpheniramine maleate OROS Tablets', 'UNII-V1Q0O9OJ9Z', 'Nasohist', 'Puermin', 'Corfen', 'Lohist', 'Sine off', 'Sildec PE', 'Alka-seltzer plus', 'Prestwick_57', 'ChlorphenamineMaleate', 'Chlorpheniramine maleate [USP:JAN]', 'Teldrin (TN)', '(+/-)-Chlorpheniramine maleate salt', 'Chlorophenaminemaleate', 'Zodryl AC 25', 'Zodryl AC 30', 'Zodryl AC 40', 'Zodryl AC 50', 'Zodryl AC 60', 'Zodryl AC 80', 'Chlor-trimeton (TN)', '1-p-Chlorophenyl-1-(2-pyridyl)-3-dimethylaminopropane maleate', 'dl-2-(p-Chloro-alpha-2-(dimethylamino)ethylbenzyl)pyridine maleate', '1-(N,N-Dimethylamino)-3-(p-chlorophenyl-3-alpha-pyridyl)propane maleate', '1-(p-Chlorphenyl)-1-(2-pyridyl)-3-dimethylaminopropan maleat [German]', '2-(p-Chloro-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine maleate (1:1)', 'CHEMBL1659', '(y)-Chlorpheniramine maleate', 'Chlorphenamini hydrogenomaleas', 'SCHEMBL33357', '(?)-Chlorpheniramine maleate', 'MLS000758311', 'MLS001148230', 'MLS001424173', '(+/-)-Chlorpheniramine maleate', 'HMS501N18', 'HY-B0286A', '(A+/-)-Chlorpheniramine maleate', 'AMF0009', '1-(p-Chlorphenyl)-1-(2-pyridyl)-3-dimethylaminopropan maleat', 'HMS1568G16', 'HMS2051L14', 'HMS2093N19', 'HMS2095G16', 'HMS2230F21', 'HMS2232B23', 'HMS3260F04', 'HMS3712G16', 'HMS3884O10', 'Pharmakon1600-01505530', 'Tox21_500261', 'AC-267', 'CHLORPHENIRAMINE MALEATE [MI]', 'NSC759156', 's1816', 'Chlorpheniramine maleate (JP17/USP)', 'CHLORPHENIRAMINE MALEATE [JAN]', 'AKOS015951220', 'CHLORPHENAMINE MALEATE [MART.]', 'Pyridine, 2-(p-chloro-alpha-(2-(dimethylamino)ethyl)benzyl)-, maleate (1:1)', 'CCG-101036', 'CCG-220117', 'CCG-221565', 'CHLORPHENAMINE MALEATE [WHO-DD]', 'LP00261', 'NC00286', 'NSC 756684', '2-Pyridinepropanamine, .gamma.-(4-chlorophenyl)-N,N-dimethyl-, (Z)-2-butenedioate (1:1)', '2-Pyridinepropanamine, gamma-(4-chlorophenyl)-N,N-dimethyl-, (Z)-2-butenedioate (1:1)', 'CHLORPHENIRAMINE MALEATE [VANDF]', 'CHLORPHENIRAMINE MALEATE [USP-RS]', 'NCGC00093720-01', 'NCGC00093720-02', 'NCGC00260946-01', 'AS-13167', 'SMR000653461', 'CHLORPHENAMINE MALEATE [EP MONOGRAPH]', 'EU-0100261', 'SW196372-4', 'CHLORPHENIRAMINE MALEATE [ORANGE BOOK]', 'C 3025', 'C07780', 'CHLORPHENIRAMINE MALEATE [USP MONOGRAPH]', 'CONTAC COMPONENT CHLORPHENIRAMINE MALEATE', 'D00665', 'D70131', 'DRIZE COMPONENT CHLORPHENIRAMINE MALEATE', 'ORNADE COMPONENT CHLORPHENIRAMINE MALEATE', 'CHLORPHENAMINE HYDROGEN MALEATE [WHO-IP]', 'DEMAZIN COMPONENT CHLORPHENIRAMINE MALEATE', 'ISOCLOR COMPONENT CHLORPHENIRAMINE MALEATE', '( inverted question mark)-Chlorpheniramine maleate', 'CHLORPHENIRAMINE MALEATE COMPONENT OF CONTAC', 'CHLORPHENIRAMINE MALEATE COMPONENT OF DRIZE', 'CHLORPHENIRAMINE MALEATE COMPONENT OF ORNADE', 'TRIAMINIC COMPONENT CHLORPHENIRAMINE MALEATE', 'CHLORPHENAMINI HYDROGENOMALEAS [WHO-IP LATIN]', 'CHLORPHENIRAMINE MALEATE COMPONENT OF DEMAZIN', 'CHLORPHENIRAMINE MALEATE COMPONENT OF ISOCLOR', 'SR-01000075261-1', 'SR-01000075261-9', 'W-108612', 'CHLORPHENIRAMINE MALEATE COMPONENT OF TRIAMINIC', 'Q27106157', 'F2173-0923', 'CODIMAL-L.A. 12 COMPONENT CHLORPHENIRAMINE MALEATE', 'ADVIL ALLERGY SINUS COMPONENT CHLORPHENIRAMINE MALEATE', 'CHLORPHENIRAMINE MALEATE COMPONENT OF ADVIL ALLERGY SINUS', 'CHLORPHENIRAMINE MALEATE COMPONENT OF CODIMAL-L.A. 12', '(+/-)-Chlorpheniramine maleate salt >=99% (perchloric acid titration)', '(+/-)-Chlorpheniramine maleate salt, >=99% (perchloric acid titration)', '[3-(4-Chloro-Phenyl)-3-Pyridin-2-yl-Propyl]-Dimethyl-Amine Maleate', 'Chlorphenamine maleate, European Pharmacopoeia (EP) Reference Standard', '2-(P-CHLORO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)BENZYL)PYRIDINE MALEATE (1:1)', '2-Pyridinepropanamine, gamma-(4-chlorophenyl)-N,N-dimethyl-, (2Z)-2-butenedioate (1:1)', 'Chlorphenamine Maleate (Chlorpheniramine Maleate) 1.0 mg/ml in Methanol (as free base)', 'Chlorpheniramine Maleate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Chlorpheniramine maleate, United States Pharmacopeia (USP) Reference Standard', 'chlorpheniramine', 'Chlorpheniramine (maleate)', '113-92-8']	274.123676	3.7091800000000026	positive	mcebio	pluskal_mce_1D3_E19_id
UYNVMODNBIQBMV-UHFFFAOYSA-N	UYNVMODNBIQBMV	CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1	CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1	Ifenprodil	['Ifenprodil', '23210-56-2', 'ifenprodil tartrate', 'IFENPRODIL HEMITARTRATE', 'Dilvax', '4-(2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl)phenol', '4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol', 'RC 61-91', 'Ifenprodil (tartrate)', '23210-58-4', 'NP-120', 'R8OE3P6O5S', '2-(4-Benzylpiperidino)-1-(4-hydroxyphenyl)propanol', '1-Piperidineethanol, alpha-(4-hydroxyphenyl)-beta-methyl-4-(phenylmethyl)-', 'RC-61-91', 'CHEMBL305187', 'DTXSID2045656', 'Ifenprodil (INN)', 'NCGC00024643-03', 'Creocral', 'IFENPRODIL [INN]', 'Ifenprodil tartrate salt', 'DTXCID0025656', 'Ifenprodilum', '(+/-)-Ifenprodil;RC 61-91', 'Ifenprodil [INN:DCF]', 'Ifenprodilum [INN-Latin]', 'CAS-23210-56-2', 'SR-01000075169', 'EINECS 245-491-4', 'UNII-R8OE3P6O5S', '4-Benzyl-alpha-(p-hydroxyphenyl)-beta-methyl-1-piperidineethanol', '(plusmn)-ifenprodil', '2-(4-BENZYLPIPERIDINO)-1-(4-HYDROXYPHENYL)-1-PROPANOL HEMITARTRATE', 'IFENPRODIL [MI]', 'alpha-(4-Hydroxyphenyl)-beta-methyl-4-(phenylmethyl)-1-piperidine ethanol', '4-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-propyl]-phenol', 'IFENPRODIL [WHO-DD]', 'SCHEMBL34010', '()-Ifenprodil;RC 61-91', '(+/-)-[2-(4-benzylpiperidino)-1-(4-hydroxyphenyl)-1-propanol]', 'ChEMBL_104385', 'GTPL5472', 'CHEBI:93829', 'UYNVMODNBIQBMV-UHFFFAOYSA-N', 'HMS2089G05', 'YAA21058', 'Tox21_110915', '1-Piperidineethanol, 4-benzyl-alpha-(p-hydroxyphenyl)-beta-methyl-', 'BDBM50083351', 'PDSP1_000654', 'PDSP2_000646', 'AKOS015895174', 'Tox21_110915_1', 'CCG-204747', 'DB08954', 'SDCCGSBI-0050640.P003', '1-Piperidineethanol, .alpha.-(4-hydroxyphenyl)-.beta.-methyl-4-(phenylmethyl)-', 'MRF-0000097', 'NCGC00024643-02', 'NCGC00024643-04', 'NCGC00024643-05', 'NCGC00024643-06', 'NCGC00024643-07', 'NCGC00024643-10', 'NCGC00024643-12', 'NCGC00024643-20', 'TS-07829', 'SBI-0050640.P002', '4605A', 'FT-0601591', 'NS00008388', 'D08064', 'A816623', 'A918608', 'EN300-18166867', 'L005364', 'J-015034', 'Q5991156', 'SR-01000075169-1', 'SR-01000075169-3', 'BRD-A24191444-045-03-1', 'SR-01000075169-11', '4-[1-hydroxy-2-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol', '4-BENZYL-.ALPHA.-(P-HYDROXYPHENYL)-.BETA.-METHYL-1-PIPERIDINEETHANOL', '136172-79-7', '4-[2-(4-Benzyl-1-piperidyl)-1-hydroxy-propyl]phenol; (2R,3R)-2,3-dihydroxybutanedioic acid', 'MFCD01529999', '1-Methyl-2-hydroxy-2-(4-hydroxyphenyl)ethyl-1-(4-benzylpiperidine)', 'Ifenprodil', 'Ifenprodil (tartrate)', '23210-58-4']	325.204179	3.196970000000002	positive	mcebio	pluskal_mce_1D3_E19_id
FAYRGKKCBATAET-CYBMUJFWSA-N	FAYRGKKCBATAET	Cc1c(O)c(=O)ccn1C(CO)Cc1ccccc1	Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1	CN328	['CN328', 'SCHEMBL15453030', '1335282-05-7', 'CN128 (hydrochloride)', 'CN128 hydrochloride', '3-Hydroxy-1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-4-one;hydrochloride', 'SCHEMBL15453057', 'MS-24236', 'HY-131060', 'CS-0127960', 'CN328', 'CN128 (hydrochloride)', '1335282-05-7']	259.120843	1.96648	positive	mcebio	pluskal_mce_1D3_E19_id
KTUFNOKKBVMGRW-UHFFFAOYSA-N	KTUFNOKKBVMGRW	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Imatinib	"['Imatinib', '152459-95-5', 'STI571', 'Imatinib (STI571)', 'sti-571', 'Imatinib free base', 'Glamox', 'N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'Cgp 57148', 'STI 571', 'CCRIS 9076', 'UNII-BKJ8M8G5HI', 'BKJ8M8G5HI', 'Imatinib (INN)', 'NSC-743414', 'NSC-759854', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE', 'CHEBI:45783', 'CGP-57148', '152459-95-5 (free base)', 'CHEMBL941', ""alpha-(4-Methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-tolu-p-toluidide"", '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide', 'DTXSID3037125', 'MFCD05662257', 'NSC743414', 'NSC 743414', 'NSC 759854', '4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide', 'Benzamide, 4-((4-methyl)-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-', 'N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide', 'IMATINIB [INN]', 'Imatinib [INN:BAN]', ""alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide"", '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide', 'STI', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(4-METHYL-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINOPHENYL)-', 'benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', 'Imatinib (Gleevec)', 'Glamox (TN)', 'SR-01000763561', 'NCGC00159456-02', 'ST1571', 'ST 1571', 'Imatinibum', 'imatinib-CD3', '1iep', '1xbb', 'CGP057148B', 'Gleevec(TM)', '4-((4-Methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide', '4-((4-methylpiperazin-1-yl)methyl)-n-(4-methyl-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)phenyl)benzamide', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-(4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL)-BENZAMIDE', '4-(4-Methylpiperazin-1-ylmethyl)-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide; CGP 57148; Genfatinib; Imatinib, Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', '4-[(4-methyl-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl)-benzamide', '4-[(4-methyl-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl}-benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[(4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide', 'Imatinib, 21', 'Imatinib, Free base', 'Kinome_3724', '112GI019', 'IMATINIB [MI]', 'IMATINIB [VANDF]', 'IMATINIB [WHO-DD]', 'Gleevec (TN) (Novartis)', 'cid_5291', 'SCHEMBL3827', 'IMATINIB [EMA EPAR]', 'STI-571; IMATINIB', '4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide', 'BIDD:GT0047', 'GTPL5687', 'DTXCID1017125', 'BDBM13530', 'EX-A063', 'L01XE01', 'BCPP000205', 'HMS2089D03', 'HMS3244P06', 'HMS3244P10', 'HMS3244P14', 'HMS3656K04', 'HMS3715P03', 'Pharmakon1600-01502276', 'BCP01542', 'AC-524', 'NSC759854', 'NSC800772', 'VCC905240', 'AKOS000280662', 'BCP9000775', 'CCG-101289', 'CS-0964', 'DB00619', 'ES-0058', 'NSC-800772', 'PA-5291', 'SB17306', 'ST-1571', 'MRF-0000449', 'NCGC00159456-01', 'NCGC00159456-03', 'NCGC00159456-04', 'NCGC00159456-05', 'NCGC00159456-06', 'NCGC00159456-07', 'NCGC00159456-09', 'NCGC00159456-16', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide methanesulfonate', 'BI164570', 'HY-15463', 'N-(3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'SY028029', 'AM20090646', 'FT-0651483', 'I0906', 'NS00009172', 'S2475', 'SW197805-5', 'D08066', 'EN300-123057', 'AB00698388-07', 'AB00698388-10', 'AB00698388-11', 'AB00698388-12', 'AB00698388-13', 'AB00698388_15', 'AB00698388_16', 'A809313', 'Q177094', 'Q-201231', 'SR-01000763561-4', 'SR-01000763561-6', 'BRD-K92723993-066-02-9', 'BRD-K92723993-066-04-5', 'Z1546624232', '1080014-82-9', '4-(4-Me-piperazin-1-ylmethyl)-N-[4-Me-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3- pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-n[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', 'Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- (9CI)', 'methanesulfonic acid; 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide', 'N-[4-Methyl-3-[[4-(3-pyridyl)-2-pyrimidyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide', 'Imatinib Methansulfonate', 'Imatinib - Gleevec', 'STK617705', '220127-57-1', 'Imatinib (Mesylate)', 'Imatinib mesylate', 'Gleevec', 'Glivec', 'Imatinib mesilate', 'imatinib methanesulfonate', 'Imatinib Mesylate (STI571)', 'Imatinib accord', 'Imatinib medac', 'CGP-57148B', 'imatinib monomesylate', 'NSC-716051', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide monomethanesulfonate', 'QTI-571', 'ST-1571 Mesylate', 'CGP 57148B', 'Imatinib (as mesilate)', '220127-57-1 (mesylate)', 'Imatinib methane sulfonate', 'Imatinib mesylate [USAN]', 'QTI571', 'N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide methanesulfonate', 'DTXSID9040502', 'CHEBI:31690', '8A1O1M485B', 'MFCD04307699', 'Imatinib mesilate (JAN)', 'Imatinib mesylate (USAN)', '4-[(4-methyl-1-piperazinyl)methyl]-n-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide methanesulfonate', 'N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide methanesulfonate', 'IMATINIB MESILATE [JAN]', 'DTXCID7020502', 'Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-, methanesulfonate (1:1)', 'CAS-220127-57-1', 'Gleevec (Imatinib mesylate)', 'Genfatinib', 'Gleevac', 'Shantinib', 'ImatinibMesylate', 'Imatinib, methanesulfonate salt', 'HSDB 7142', 'Gleevec (TN)', 'Imatinib(free base)', 'Glivec (TN)', 'SCHEMBL8217', 'Imatinib monomethanesulfonate', 'CHEMBL1642', 'Benzamide,monomethanesulfonate', 'Imatinib methanesulfonate salt', 'MLS001401456', 'UNII-8A1O1M485B', 'C29H31N7O.CH4O3S', 'IMATINIB MESYLATE [HSDB]', 'EX-A954', 'IMATINIB MESYLATE [VANDF]', 'IMATINIB MESILATE [MART.]', 'BCPP000204', 'GGP-57148B', 'HMS2052B09', 'HMS2233D16', 'HMS3265E01', 'HMS3265E02', 'HMS3265F01', 'HMS3265F02', 'HMS3372O12', 'HMS3394B09', 'HMS3654C07', 'IMATINIB MESILATE [WHO-DD]', 'ACT05102', 'BCP01255', 'Tox21_111684', 'AC-525', 'HB1943', 'NSC716051', 's1026', 'IMATINIB METHANESULFONATE [MI]', 'AKOS015852497', 'Tox21_111684_1', 'BCP9000776', 'CCG-101175', 'IMATINIB MESYLATE [ORANGE BOOK]', 'KS-1236', 'NC00425', 'NSC 716051', 'IMATINIB MESILATE [EP MONOGRAPH]', 'NCGC00159456-11', '111GE005', 'Benzamide, 4-((4-methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-, monomethanesulfonate', 'BI164678', 'HY-50946', 'methanesulfonic acid; 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide', 'methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide', 'SMR000469175', 'SY013513', 'AM20080900', 'FT-0601612', 'I0936', 'SW197805-4', 'EC-000.2338', 'D01441', 'Imatinib Mesylate (CGP-57148B, STI-571)', 'M06311', 'A815828', 'A846640', 'J-523068', 'Q-201232', 'Q27114666', 'Imatinib Mesylate,Gleevec,Glivec,CGP-57148B,STI-571', '4-(4-Methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin- 3-yl)-pyrimidin-2-ylamino)-phenyl]-benzamidemethanesulfonic acid salt', '4-(4-Methylpiperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)phenyl]benzamide methanesulfonic acid salt', '4-[(4-Methyl-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl}-benzamide monomethanesulphonate', '4-[(4-methyl-1-piperazinyl)methyl]-n-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide methanesulfonate', '4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide methanesulfonate', '4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide methanesulfonate', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(4-METHYL-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINOPHENYL)-, METHANESULFONATE SALT', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(4-METHYL-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINOPHENYL)-, METHANESULPHONATE SALT', 'hydron;methanesulfonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide', 'methanesulfonic acid; 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide', 'N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamidemethanesulfonate', 'STI571 (Mesylate); CGP-57148B (Mesylate)', 'Imatinib', 'Imatinib (Mesylate)', '220127-57-1']"	493.259009	2.9043400000000004	positive	mcebio	pluskal_mce_1D3_E19_id
RWTNPBWLLIMQHL-UHFFFAOYSA-N	RWTNPBWLLIMQHL	CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	fexofenadine	"['fexofenadine', '83799-24-0', 'Carboxyterfenadine', 'Terfenadine carboxylate', 'Terfenadine-COOH', 'Terfenadine acid metabolite', 'Allegra', 'Telfast', 'MDL 16455', 'HSDB 7486', '2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid', '2-(4-{1-HYDROXY-4-[4-(HYDROXYDIPHENYLMETHYL)PIPERIDIN-1-YL]BUTYL}PHENYL)-2-METHYLPROPANOIC ACID', 'UNII-E6582LOH6V', 'Fexofenadine (INN)', 'CHEBI:5050', 'E6582LOH6V', '4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid', 'S-FEXOFENADINE', 'MDL-16455', 'CHEMBL914', '2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid', 'DTXSID00861411', 'EC 801-893-7', '83799-24-0 (free base)', 'MDL-16455; Terfenadine carboxylate', '138452-21-8', 'Fexofendine', 'FEXOFENADINE [INN]', 'Fexofenadine [INN:BAN]', '2-[4-(1-hydroxy-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butyl)phenyl]-2-methylpropanoic acid', 'Benzeneacetic acid, 4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethyl-', 'FEXOFENADINE (USP-RS)', 'FEXOFENADINE [USP-RS]', 'MDL 16455 hydrochloride', 'Telfast (TN)', 'NCGC00015453-05', 'fexofenadinum', 'Fexofenadina', 'SR-01000075889', 'piperidin-1-yl)', 'Terfenidine carboxylate, MDL 16455', 'Spectrum_001914', 'Spectrum2_001179', 'Spectrum3_001921', 'Spectrum4_000204', 'Spectrum5_001474', 'FEXOFENADINE [MI]', 'F 9427', 'FEXOFENADINE [HSDB]', 'SCHEMBL4900', 'FEXOFENADINE [VANDF]', 'Lopac0_000488', 'BSPBio_003521', 'KBioGR_000807', 'KBioSS_002456', 'FEXOFENADINE [WHO-DD]', 'SPBio_001197', 'GTPL4819', 'butyl)phenyl)-2-methylpropanoic', 'BDBM22874', 'KBio2_002449', 'KBio2_005017', 'KBio2_007585', 'KBio3_002742', 'DTXCID50197277', 'R06AX26', 'HMS3261B17', 'HMS3370C16', 'BCP11806', 'HY-B0801', 'Tox21_500488', 'MFCD00871892', 'AKOS005557315', 'BCP9000683', 'CCG-204579', 'DB00950', 'LP00488', 'SDCCGSBI-0050472.P003', 'alpha-(4-(1-carboxy-1-methylethyl)phenyl)-4-hydroxydiphenylmethyl-1-piperidinebutanol', 'NCGC00015453-03', 'NCGC00015453-04', 'NCGC00015453-06', 'NCGC00015453-10', 'NCGC00015453-19', 'NCGC00092389-02', 'NCGC00092389-03', 'NCGC00092389-04', 'NCGC00261173-01', '(+/-)-4-(1-Hydroxy-4-(4-(hydroxydiphenyl-methyl)-1- piperidinyl)butyl)-alpha-dimethylbenzeneacetic acid', '2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid', '2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butyl]phenyl]-2-methyl-propanoic acid', 'AS-35188', 'SBI-0050472.P002', 'CS-0012429', 'EU-0100488', 'NS00010515', 'EN300-58439', 'C06999', 'D07958', '2-(4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)', 'AB00876239_06', 'AB00876239_07', 'A840654', 'L000869', 'Q415122', 'Q-201113', 'SR-01000075889-1', 'BRD-A73368467-003-02-8', 'BRD-A73368467-003-07-7', '(+)-4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic-acid', '(+/-)-4-(1-Hydroxy-4-(4-(hydroxydiphenyl-methyl)-1-piperidinyl)butyl)-alpha-dimethylbenzeneacetic acid', '(+/-)-P-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)PIPERIDINO)BUTYL)-.ALPHA.-METHYLHYDRATROPIC ACID', '(+/-)-P-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)PIPERIDINO)BUTYL)-alpha-METHYLHYDRATROPIC ACID', '1319714-86-7', '2-[4-[(1S)-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butyl]phenyl]-2-methyl-propanoic acid;Fexofenadine', '2-[4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidyl]butyl]phenyl]-2-methyl-propanoic acid', '4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-alpha,alpha-dimethyl-benzene-acetic Acid', '4-[4-(4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha, alpha-dimethylbenzeneacetic acid', '4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl] -alpha,alpha-dimethylbenzeneacetic acid', '4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic acid', '4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylphenylacetic acid', '4-[4[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic acid', 'alpha,alpha-Dimethyl-4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-benzeneacetic acid', 'BENZENEACETIC ACID, 4-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)BUTYL)-.ALPHA.,.ALPHA.-DIMETHYL-, (+/-)-', 'BENZENEACETIC ACID, 4-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)BUTYL)-alpha,alpha-DIMETHYL-, (+/-)-', 'Benzeneacetic acid,4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-a,a-dimethyl-', 'racemic 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic acid', 'BBL029080', 'STK624102', 'DB-016658', 'FT-0626423', 'FT-0668526', 'FT-0668527', 'FT-0668529', '2-[4-(1-hydroxy-4-{4-[hydroxy(diphenyl)methyl]piperidino}butyl)phenyl]-2-methylpropanoic acid', '153439-40-8', 'Fexofenadine (hydrochloride)', 'FEXOFENADINE HYDROCHLORIDE', 'FEXOFENADINE HCL', '2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid hydrochloride', 'MDL 16,455A', 'MDL-16455A', 'Terfenadine carboxylate hydrochloride', 'DTXSID5048716', '2S068B75ZU', 'MDL 16455A', '2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid hydrochloride', '2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride', '153439-40-8 (HCl)', 'DTXCID2028642', 'Allegra Allergy', 'Allegra Hives', 'C32H40ClNO4', 'SMR000718798', 'CAS-153439-40-8', ""Children's Allegra Hives"", 'Fexofenidine hydrochloride', ""Children's Allegra Allergy"", 'Terfenidine', 'Altiva', 'UNII-2S068B75ZU', 'Carboxyterfenadine hydrochloride', 'Allegra Flash', 'Allegra OD', 'Fexofenadine hydrochloride [USAN]', 'Fexofenadine, HCl', 'Allegra (TN)', 'Terfenidine carboxylate hydrochloride', 'MFCD00865710', 'Fexofenadine hydrochloride [USAN:USP]', 'Fexofenadina cloridrato', 'Cloridrato de Fexofenadina', 'Clorhidrato de fexofenadina', 'Chlorhydrate de fexofenadine', 'MDL-16455 hydrochloride', 'SCHEMBL40914', 'MLS001306422', 'MLS001332493', 'MLS001332494', 'Fexofenadine Impurity Standard', 'SPECTRUM1504179', 'CHEBI:5051', 'CHEMBL1200618', 'HY-B0801A', 'Fexofenadine hydrochloride- Bio-X', 'Pharmakon1600-01504179', 'Tox21_113125', 'NSC758678', 's3208', 'AKOS015907422', 'Tox21_113125_1', 'AB07499', 'CCG-213275', 'CS-4483', 'Fexofenadine hydrochloride (JP17/USP)', 'FEXOFENADINE HYDROCHLORIDE [MI]', 'KS-1057', 'NC00724', 'NSC 758678', 'NSC-758678', 'FEXOFENADINE HYDROCHLORIDE [JAN]', 'NCGC00015453-02', 'NCGC00015453-08', 'NCGC00092389-01', 'NCGC00095906-01', 'NCGC00095906-02', '(+-)-p-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidino)butyl)-alpha-methylhydratropic acid hydrochloride', 'AC-24745', 'BF164454', 'FEXOFENADINE HYDROCHLORIDE [MART.]', 'FEXOFENADINE HYDROCHLORIDE [VANDF]', 'FEXOFENADINE HYDROCHLORIDE [USP-RS]', 'FEXOFENADINE HYDROCHLORIDE [WHO-DD]', 'Fexofenadine hydrochloride, >98% (HPLC)', 'DB-043190', 'A3371', 'F0698', 'FT-0631183', 'M-016455-O', 'SW199568-2', 'EN300-52502', 'BIM-0050472.0001', 'D00671', 'FEXOFENADINE HYDROCHLORIDE [ORANGE BOOK]', 'FEXOFENADINE HYDROCHLORIDE [EP MONOGRAPH]', 'FEXOFENADINE HYDROCHLORIDE [USP IMPURITY]', 'FEXOFENADINE HYDROCHLORIDE [USP MONOGRAPH]', 'J-505843', 'SR-01000075889-6', 'ALLEGRA-D COMPONENT FEXOFENADINE HYDROCHLORIDE', 'Q27255526', 'Fexofenadine hydrochloride 100 microg/mL in Acetonitrile', 'FEXOFENADINE HYDROCHLORIDE COMPONENT OF ALLEGRA-D', 'Z754918912', 'Fexofenadine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Fexofenadine HCl, Pharmaceutical Secondary Standard; Certified Reference Material', 'Fexofenadine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-P-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)PIPERIDINO)BUTYL)-.ALPHA.-METHYLHYDRATROPIC ACID, HYDROCHLORIDE', '2-(4-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)PIPERIDIN-1-YL)BUTYL)PHENYL)-2-METHYLPROPANOIC ACID HCL', '2-(4-{1-hydroxy-4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl]-butyl}-phenyl)-2-methyl-propionic acid', '2-(4-{1-Hydroxy-4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl]-butyl}-phenyl)-2-methyl-propionic acid; hydrochloride;Fexofenadine HCl', '4-[(4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic acid hydrochloride', '4-[4-[4-(Hydroxydiphenylmethyl)-1-pieridinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic acid hydrochloride', '4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic acid hydrochloride', 'BENZENEACETIC ACID, 4-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)BUTYL)-.ALPHA.,.ALPHA.-DIMETHYL-, HYDROCHLORIDE, (+/-)-', 'Benzeneacetic acid, 4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethyl-, hydrochloride', 'Benzeneacetic acid, 4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethyl-, hydrochloride, (+-)-', 'MDL-16455 (hydrochloride); Terfenadine carboxylate (hydrochloride)', 'fexofenadine', 'Fexofenadine (hydrochloride)', '153439-40-8']"	501.287909	5.291660000000006	both	mcebio	pluskal_mce_1D3_E19_id
XTNGUQKDFGDXSJ-ZXGKGEBGSA-N	XTNGUQKDFGDXSJ	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Canagliflozin	['Canagliflozin', '842133-18-0', 'Invokana', 'Canagliflozin anhydrous', 'TA-7284', 'JNJ-28431754', 'JNJ 24831754ZAE', 'Canagliflozin [INN]', 'Canagliflozin hydrate', '(2S,3R,4R,5S,6R)-2-(3-((5-(4-FLUOROPHENYL)THIOPHEN-2-YL)METHYL)-4-METHYLPHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL', 'TA 7284', '1-(Glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene', 'JNJ 28431754', 'CHEBI:73274', '6S49DGR869', '(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol', '(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol', '(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol', 'D-Glucitol,1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, (1S)-', '(1s)-1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-d-glucitol', '(2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol', 'UNII-6S49DGR869', 'MFCD18251436', 'JNJ 24831754AAA', 'JNJ 24831754', 'CANAGLIFLOZIN [MI]', 'MLS006011126', 'SCHEMBL157162', 'CANAGLIFLOZIN [WHO-DD]', 'GTPL4582', 'CHEMBL2048484', 'HSDB 8284', 'AMY3291', 'XTNGUQKDFGDXSJ-ZXGKGEBGSA-N', 'BCPP000303', 'DTXSID601004469', 'JNJ 28431754AAA', 'BDBM50386885', 's2760', 'AKOS025401827', 'BCP9000477', 'CCG-229581', 'CS-0522', 'DB08907', 'KS-1443', 'NCGC00346691-02', '(1S)-1,5-Anhydro-1-c-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol', 'AC-26303', 'HY-10451', 'SMR004702906', 'NS00099376', 'SW219119-1', 'A25050', 'EN300-6733492', 'J-500391', 'Q5030940', 'Z2235801995', '(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methyl-phenyl)-D-glucitol', '(1S)-1,5-ANHYDRO-1-C-(3-((5-(4-FLUOROPHENYL)THIOPHEN-2-YL)METHYL)-4-METHYLPHENYL)-D- GLUCITOL', 'D-Glucitol, 1,5-anhydro-1-C-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-    methylphenyl)-, (1S)-', 'D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4- methylphenyl)-, (1s)-', 'D-GLUCITOL, 1,5-ANHYDRO-1-C-(3-((5-(4-FLUOROPHENYL)-2-THIENYL)METHYL)-4-METHYLPHENYL)-', 'JNJ24831754ZAE; TA 7284;(2S,3R,4R,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol', 'canagliflozin hemihydrate', 'Canagliflozin', 'Canagliflozin', '842133-18-0']	444.140673	2.36946	negative	mcebio	pluskal_mce_1D3_E20_id
NKANXQFJJICGDU-QPLCGJKRSA-N	NKANXQFJJICGDU	CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	tamoxifen	['tamoxifen', '10540-29-1', 'trans-Tamoxifen', 'Crisafeno', 'Diemon', 'Tamoxifene', 'Citofen', 'Istubol', 'Oncomox', 'Retaxim', 'Tamoxen', 'Valodex', 'Tamoxifeno', 'Tamoxifenum', 'Novaldex', 'Tamoxifen (Z)', 'Mammaton', 'Tamoxifene [INN-French]', 'Tamoxifenum [INN-Latin]', 'Tamoxifeno [INN-Spanish]', 'Tamoplex', 'CCRIS 3275', '(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine', 'HSDB 6782', '1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene', '1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene', 'EINECS 234-118-0', 'Tamoxifen (INN)', 'NSC-727681', 'Tamoxifen (Standard)', 'DTXSID1034187', 'UNII-094ZI81Y45', 'CHEBI:41774', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine', 'CHEMBL83', 'ICI-47699', 'Tamizam', '094ZI81Y45', '(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine', 'trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', '(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine (IUPAC)', '2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine', 'C26H29NO', 'DTXCID9014187', 'EC 234-118-0', 'Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-', 'Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-', '(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE', '(Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene', 'TAMOXIFEN [INN]', 'TAMOXIFEN (IARC)', 'TAMOXIFEN [IARC]', '(Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine', '(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine', '(z)-2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-n,n-dimethylethanamine', 'Tamoxifene (INN-French)', 'Tamoxifenum (INN-Latin)', 'Tamoxifen [INN:BAN]', 'Tamoxifeno (INN-Spanish)', 'Ethylamine, N,N-dimethyl-2-(p-(1,2-diphenyl-1-butenyl)phenoxy)-, (Z)-', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine', 'Ethanamine, 2-(4-((1Z)-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-', '[3H]tamoxifen', 'ETHANAMINE, 2-(4-((1Z)-1,2-DIPHENYL-1-BUTEN-1-YL)PHENOXY)-N,N-DIMETHYL-', 'Tamoxifen (TN)', '[3H]-tamoxifen', 'Tamoplex (TN)', 'SMR000059172', 'CAS-10540-29-1', 'TRANS FORM OF TAMOXIFEN', 'ICI 47699', ',citrate', 'Z-Tamoxifen', '2-(4-((1Z)-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', 'Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-', 'Tamoxifen, 7', 'Tocris-0999', '1ya4', 'Tamoxifen, >=99%', 'TAMOXIFEN [MI]', 'TAMOXIFEN [HSDB]', 'Prestwick2_000146', 'Prestwick3_000146', 'Spectrum5_001417', 'Spectrum5_002043', 'TAMOXIFEN [VANDF]', 'UPCMLD-DP027', 'SCHEMBL4084', 'TAMOXIFEN [WHO-DD]', 'BIDD:PXR0003', 'Lopac0_001203', 'BSPBio_000252', 'BSPBio_001150', 'BSPBio_001982', 'MLS001332535', 'MLS001332536', 'BIDD:ER0008', 'BIDD:GT0009', 'Tamoxifen, analytical standard', 'BPBio1_000278', 'GTPL1016', 'GTPL5384', 'BDBM20607', 'cid_2733526', 'L02BA01', 'cMAP_000044', 'HMS1362J11', 'HMS1792J11', 'HMS1990J11', 'HMS2090N08', 'HMS2232C12', 'HMS3261D09', 'HMS3403J11', 'HMS3411P04', 'HY-13757AR', '7728-73-6', 'ICI47699', 'Tox21_201243', 'Tox21_300539', 'Tox21_500494', '(Z)-2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', '1-p-.beta.-Dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene', 'HB0601', 'HY-13757A', 'MFCD00010454', 'NSC727681', 'Tamoxifen (1.0 mg/mL in Methanol)', 'AKOS022143035', 'AM84324', 'CCG-205277', 'DB00675', 'FD12063', 'KS-1472', 'LP00494', 'SDCCGSBI-0051170.P007', 'ICI47699;Z-Tamoxifen;trans-Tamoxifen', 'IDI1_000258', 'IDI1_002170', 'QTL1_000079', 'NCGC00024928-01', 'NCGC00024928-03', 'NCGC00024928-04', 'NCGC00024928-05', 'NCGC00024928-07', 'NCGC00024928-08', 'NCGC00024928-09', 'NCGC00024928-10', 'NCGC00024928-11', 'NCGC00024928-12', 'NCGC00024928-13', 'NCGC00024928-14', 'NCGC00024928-15', 'NCGC00024928-16', 'NCGC00024928-17', 'NCGC00024928-18', 'NCGC00024928-19', 'NCGC00024928-39', 'NCGC00024928-40', 'NCGC00254455-01', 'NCGC00258795-01', 'NCGC00261179-01', 'AC-35768', 'BT164438', 'SBI-0051170.P004', 'CS-0694848', 'NS00010353', 'C07108', 'D08559', 'AB00053547-16', 'AB00053547-17', 'AB00053547-18', 'AB00053547_19', 'AB00053547_20', 'EN300-1273241', 'A801229', 'L024126', 'Q412178', 'W-108788', 'BRD-K93754473-001-02-9', 'BRD-K93754473-048-04-6', 'BRD-K93754473-048-05-3', 'BRD-K93754473-048-10-3', 'ETHYL3-(4-HYDROXY-3-METHOXYPHENYL)PROPIONATE', 'Tamoxifen, certified reference material, TraceCERT(R)', 'Z2527624834', '1-p-beta-dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene', '(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)phenoxy)-N,N-dimethylethanamine', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethan-1-amine', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', '2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine', '2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine', 'cis-Tamoxifen', '(E/Z)-Tamoxifen', '1-[4-(2-Dimethylaminoethoxy)phenyl]-1,2-diphenyl-1-butene', '(Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene, trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', '54965-24-1', 'Tamoxifen (Citrate)', 'Tamoxifen citrate', 'Istubal', 'Zitazonium', 'Kessar', 'Zemide', 'Tamoxifen citrate salt', 'Nourytam', 'Tamofene', 'Tomaxasta', 'ICI 46474', 'ICI 46,474', 'ICI 46474 citrate', 'ICI-46474', 'NSC-180973', 'NSC-757345', 'Tamoxifen Citrate (Nolvadex)', 'DTXSID8021301', '54965-24-1 (citrate)', '7FRV7310N6', 'I.C.I.46474 CITRATE', 'NSC180973', 'NCGC00024928-06', 'CAS-54965-24-1', '(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)', 'Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-,2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'DTXCID101301', 'Caditam', 'Farmifeno', 'Ginarsan', 'Jenoxifen', 'Ledertam', 'Nourytan', 'Noxitem', 'Oncotam', 'Tafoxen', 'Tamofen', 'Tamoxasta', 'Terimon', 'Zynoplex', 'Emblon', 'Genox', 'Nolgen', 'Noltam', 'Tamax', 'Tamoxifencitrate', 'Tamox-Puren', '(Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine citrate', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'SMR000677949', 'Z-Tamoxifen citrate', 'SR-01000075523', 'UNII-7FRV7310N6', 'CCRIS 6718', 'Tamoxifeni citras', 'Nolvadex (TN)', 'Soltamox (TN)', '2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate (salt)', 'Prestwick_458', 'EINECS 259-415-2', 'Tamoxifen citrate [USAN:USP:JAN]', 'MFCD00058321', 'Tamoxifen (Nolvadex)', 'Tamoxifen Citrate,(S)', 'Tamoxifen, citrate salt', 'Lopac-T-9262', 'Tamoxifen Z-isomer citrate', 'CHEMBL786', 'SCHEMBL6365', 'MLS001055370', 'MLS002154210', 'SPECTRUM1500557', 'Nolvadex (TN) (AstraZeneca)', 'TAMOXIFEN CITRATE [MI]', 'TAMOXIFEN CITRATE [JAN]', 'Tamoxifen citrate (JP17/USP)', 'TAMOXIFEN CITRATE [USAN]', 'HMS500M20', 'Tamoxifen citrate salt, >=99%', 'TAMOXIFEN CITRATE [VANDF]', 'TAMOXIFEN CITRATE [MART.]', 'GLXC-26314', 'HMS1568M14', 'HMS1921C13', 'HMS2092K17', 'HMS2095M14', 'HMS2232E08', 'HMS3263B08', 'HMS3675P04', 'HMS3712M14', 'Pharmakon1600-01500557', 'TAMOXIFEN CITRATE [USP-RS]', 'TAMOXIFEN CITRATE [WHO-DD]', 'TAMOXIFEN CITRATE [WHO-IP]', 'EX-A5777', 'hydroxypropane-1,2,3-tricarboxylate', 'Tox21_110938', 'Tox21_202070', 'Tox21_300274', 'Tox21_501203', 'CCG-39629', 'HB0602', 'NSC757345', 's1238', 's1972', 'AKOS005111126', 'Tox21_110938_1', 'CS-1852', 'KS-5046', 'LP01203', 'TAMOXIFEN CITRATE [ORANGE BOOK]', 'TAMOXIFEN CITRATE [EP MONOGRAPH]', 'NCGC00016206-01', 'NCGC00016206-02', 'NCGC00016206-03', 'NCGC00016206-04', 'NCGC00016206-05', 'NCGC00016206-06', 'NCGC00024928-02', 'NCGC00024928-23', 'NCGC00094450-01', 'NCGC00094450-02', 'NCGC00094450-03', 'NCGC00094450-04', 'NCGC00254000-01', 'NCGC00259619-01', 'NCGC00261888-01', 'TAMOXIFEN CITRATE [USP MONOGRAPH]', 'TAMOXIFENI CITRAS [WHO-IP LATIN]', 'HY-13757', 'BCP0726000223', 'Tamoxifen Citrate - CAS 54965-24-1', 'EU-0101203', 'SW219368-1', 'T2510', '(Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)', 'A19582', 'D00966', 'T 9262', 'Q-201776', 'SR-01000075523-1', 'SR-01000075523-3', 'SR-01000075523-5', 'SR-01000075523-6', 'Q27108378', 'SR-01000075523-10', '(Z)-1-(4-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene Citrate', 'Tamoxifen citrate, European Pharmacopoeia (EP) Reference Standard', '(z)-2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-n,n-dimethylethanamine,citrate', 'Tamoxifen citrate, United States Pharmacopeia (USP) Reference Standard', '(Z)-2-[ p-(1,2-Diphenyl-1-butenyl)phenoxy]- N, N-dimethylethylamine citrate (1:1)', '(Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-ethanamine cirtrate (1:1)', 'Tamoxifen citrate for performance test, European Pharmacopoeia (EP) Reference Standard', '(2-{4-[1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', '(Z)-(2-(4-(1,2-Diphenylbut-1-enyl)phenoxy)ethyl)dimethylammonium dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate', '(Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', '{2-[4-(1,2-Diphenyl-1-buten-1-yl)phenoxy]ethyl}dimethylamine 2-hydroxy-1,2,3-propanetricarboxylate salt', 'Ethanamine, 2-(4-((1Z)-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'Ethanamine,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'ICI 46474; (Z)-Tamoxifen (Citrate); trans-Tamoxifen (Citrate)', 'tamoxifen', 'Tamoxifen (Citrate)', '54965-24-1']	371.224915	5.369560000000005	positive	mcebio	pluskal_mce_1D3_E20_id
REFJWTPEDVJJIY-UHFFFAOYSA-N	REFJWTPEDVJJIY	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	quercetin	"['quercetin', '117-39-5', 'Sophoretin', 'Meletin', 'Quercetine', 'Xanthaurine', 'Quercetol', 'Quertine', 'Quercitin', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one', ""3,3',4',5,7-Pentahydroxyflavone"", 'Cyanidelonon 1522', 'Flavin meletin', ""3,5,7,3',4'-Pentahydroxyflavone"", 'Quertin', 'T-Gelb bzw. grun 1', 'C.I. Natural Yellow 10', 'Quercetin content', 'Kvercetin', 'C.I. 75670', 'C.I. Natural red 1', 'Cyanidenolon 1522', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one', 'CI Natural Yellow 10', 'Corvitin', 'Korvitin', 'Lipoflavon', ""3',4',5,7-Tetrahydroxyflavan-3-ol"", 'C.I. Natural yellow 10 & 13', ""Flavone, 3,3',4',5,7-pentahydroxy-"", 'NSC 9219', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one', 'CCRIS 1639', '4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-', 'HSDB 3529', 'NCI-C60106', ""3'-hydroxykaempferol"", 'CHEBI:16243', 'NSC9219', '3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on', 'AI3-26018', 'UNII-9IKM0I5T1E', 'C15H10O7', 'NSC-9219', 'EINECS 204-187-1', '9IKM0I5T1E', 'Quercetin (GMP)', ""3',4',5,7-tetrahydroxyflavon-3-ol"", 'BRN 0317313', 'CI 75670', 'DTXSID4021218', ""3,3',4,5,7-Pentahydroxyflavone"", '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one', 'CHEMBL50', 'Ci-75670', 'MFCD00006828', 'NSC-57655', 'LDN-0052529', ""Flavone, 3,4',5,5',7-pentahydroxy-"", 'DTXCID001218', '2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one', '3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one', 'Quercetin (constituent of ginkgo)', '5-18-05-00494 (Beilstein Handbook Reference)', ""3,5,7,3',4'-Pentahydroxyflavon"", 'Kvercetin [Czech]', 'Natural Yellow 10', 'QUERCETIN (IARC)', 'QUERCETIN [IARC]', 'QUERCETIN (USP-RS)', 'QUERCETIN [USP-RS]', 'QUE', 'BRD9794', 'Dikvertin', 'BRD-9794', '2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-BENZOPYRAN-4-ONE', 'CAS-117-39-5', ""3',4',5,7-tetrahydroxyflavonol"", ""3,5,7,3',4'-pentahydroflavone"", 'NSC57655', 'NSC58588', 'SR-01000076098', 'MixCom3_000183', 'Ritacetin', 'Quer', 'Quercetin,', '74893-81-5', '4dfu', '4mra', 'Quercetin2H2O', 'Meletin;Sophoretin', 'Quercetin Phenolic', 'KUC104418N', 'KUC107684N', 'LIM-5662', 'LNS-5662', 'TNP00070', 'TNP00089', 'Quercetin1540', 'CI Natural Red 1', 'KSC-23-76', 'Quercetin_sathishkumar', 'KSC-10-126', 'Quercetin (Sophoretin)', 'Spectrum_000124', 'Tocris-1125', '3cf8', 'QUERCETIN [DSC]', 'QUERCETIN [MI]', 'BiomolKI_000062', 'QUERCETIN [HSDB]', 'QUERCETIN [INCI]', 'Maybridge1_008992', 'Prestwick0_000507', 'Prestwick1_000507', 'Prestwick2_000507', 'Prestwick3_000507', 'Spectrum2_000059', 'Spectrum3_000642', 'Spectrum4_000807', 'Spectrum5_001389', 'Lopac-Q-0125', 'QUERCETIN [VANDF]', 'P0042', 'C.I. natural yellow 13', 'BiomolKI2_000068', 'Enicostemma Littorale Blume', 'UPCMLD-DP081', 'Q 0125', 'QUERCETIN [WHO-DD]', 'NCIOpen2_007628', 'NCIOpen2_007882', 'BIDD:PXR0007', 'Lopac0_000999', 'SCHEMBL19723', 'BSPBio_000433', 'BSPBio_001068', 'BSPBio_002243', 'KBioGR_000408', 'KBioGR_001293', 'KBioSS_000408', 'KBioSS_000584', 'MLS006011766', 'BIDD:ER0315', 'DivK1c_000485', 'SCHEMBL219729', 'SPECTRUM1500672', 'T-GELB BZW, GRUN 1', 'CU-01000012502-3', 'SPBio_000217', 'SPBio_002354', 'BDBM7460', 'BPBio1_000477', 'GTPL5346', 'MEGxp0_000381', 'SGCUT00001', ""3,4',5,7-Pentahydroxyflavone"", 'CI Natural Yellow 10 & 13', 'NIOSH/LK8760000', 'UPCMLD-DP081:001', 'ACon1_000560', 'HMS501I07', 'KBio1_000485', 'KBio2_000408', 'KBio2_000584', 'KBio2_002976', 'KBio2_003152', 'KBio2_005544', 'KBio2_005720', 'KBio3_000775', 'KBio3_000776', 'KBio3_001463', ""3,7,3',4'-Pentahydroxyflavone"", 'NINDS_000485', ""3',5,7-Tetrahydroxyflavan-3-ol"", 'Bio1_000369', 'Bio1_000858', 'Bio1_001347', 'Bio2_000374', 'Bio2_000854', 'HMS1362F09', 'HMS1792F09', 'HMS1923O19', 'HMS1990F09', 'HMS3263G19', 'HMS3267M12', 'HMS3414J21', 'HMS3649D04', 'HMS3656C15', 'HMS3678J19', 'to_000078', ""3,4',5,5',7-pentahydroxyflavone"", 'Tox21_202308', 'Tox21_300285', 'Tox21_500999', 'BBL005513', 'CCG-40054', ""Flavone,3',4',5,7-pentahydroxy-"", 'HB0542', 'HY-18085G', 'LMPK12110004', 'NSC 57655', 'NSC324608', 'NSC756660', 's2391', 'STK365650', 'Quercetin, >=95% (HPLC), solid', ""3,4',5,5',7-pentahydroxy-Flavone"", 'AKOS000511724', 'Quercetin 1000 microg/mL in Acetone', 'CS-3981', 'DB04216', 'DS-3416', 'LP00999', 'NSC-756660', 'SDCCGSBI-0050972.P003', 'IDI1_000485', 'IDI1_002129', 'LDN 0052529', 'SMP1_000252', 'NCGC00015870-01', 'NCGC00015870-02', 'NCGC00015870-03', 'NCGC00015870-04', 'NCGC00015870-05', 'NCGC00015870-06', 'NCGC00015870-07', 'NCGC00015870-08', 'NCGC00015870-09', 'NCGC00015870-10', 'NCGC00015870-11', 'NCGC00015870-12', 'NCGC00015870-13', 'NCGC00015870-14', 'NCGC00015870-15', 'NCGC00015870-16', 'NCGC00015870-17', 'NCGC00015870-18', 'NCGC00015870-19', 'NCGC00015870-21', 'NCGC00015870-22', 'NCGC00015870-23', 'NCGC00015870-24', 'NCGC00015870-25', 'NCGC00015870-28', 'NCGC00015870-36', 'NCGC00015870-48', 'NCGC00015870-50', 'NCGC00025016-01', 'NCGC00025016-02', 'NCGC00025016-03', 'NCGC00025016-04', 'NCGC00025016-05', 'NCGC00025016-06', 'NCGC00025016-07', 'NCGC00025016-08', 'NCGC00168962-01', 'NCGC00168962-02', 'NCGC00168962-03', 'NCGC00168962-04', 'NCGC00254218-01', 'NCGC00259857-01', 'NCGC00261684-01', 'Quercetin 100 microg/mL in Acetonitrile', 'AC-19596', 'AC-29756', 'HY-18085', 'NCI60_042036', 'SMR000112559', 'SY057722', ""(+)-3,3',4',5,7-Pentahydroxyflavone"", 'Quercetin, Sophoretin, Meletin, Quercetine', 'CS-0638666', 'EU-0100999', 'LK87600000', 'NS00001142', 'Q0025', 'SW148203-4', ""Quercetin; 3,3',4',5,7-Pentahydroxyflavone"", 'C00389', 'EN300-199773', 'K00029', 'S00057', 'QUERCETIN (CONSTITUENT OF GINKGO) [DSC]', 'WLN: T66 BO EVJ CR CQ DQ & DQ GQ IQ', '2-(3,4-Dihydroxyphenyl)-4H-1-benzopyran-4-one', ""Flavone, 3,3',4',5,7-pentahydroxy-, (+)-"", 'Q409478', 'Q-200333', 'SR-01000076098-1', 'SR-01000076098-3', 'SR-01000076098-7', 'SR-01000076098-8', 'BRD-K97399794-001-02-1', 'BRD-K97399794-001-07-0', 'BRD-K97399794-001-09-6', 'BRD-K97399794-001-11-2', 'BRD-K97399794-335-03-1', 'SR-01000076098-11', 'Z57176222', '2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate', '49643640-FD4C-4B93-BD28-0D7C2021CC52', '2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #', '(+)-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-', '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-,zirconium(2+)salt(1:1)', '7255-55-2', 'Quercetin-[d3]', 'Quercetin - Sophoretin', 'FT-0603318', 'FT-0655108', '4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, zirconium(2+) salt (1:1)', 'quercetin', 'Quercetin', '117-39-5']"	302.042653	-0.2326	negative	mcebio	pluskal_mce_1D3_E20_id
QZVNQOLPLYWLHQ-ZEQKJWHPSA-N	QZVNQOLPLYWLHQ	COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1	Benidipine	['Benidipine', '105979-17-7', 'Benidipene', 'Benidipine [INN]', '119065-60-0', '5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '4G9T91JS7E', 'Benidipine (INN)', 'Benidipino', 'Benidipinum', 'Benidipinum [Latin]', 'Benidipino [Spanish]', 'NCGC00185768-01', 'UNII-4G9T91JS7E', 'BENIDIPINE [MI]', 'BENIDIPINE [WHO-DD]', 'SCHEMBL24516', 'CHEMBL2105555', 'CHEMBL3303980', 'DTXSID0022648', 'HY-B1448A', 'AKOS015895389', 'DB09231', 'MRF-0000234', 'NCGC00185768-03', 'PD156024', 'CS-0111103', 'NS00073186', 'D07509', 'AB01209735-01', 'AB01566847_01', 'A801348', 'EN300-27161348', 'Q11336997', '(+-)-(R*)-3-((R*)-1-Benzyl-3-piperidyl) methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '(+/-)-(R*)-3-((R*)-1-BENZYL-3-PIPERIDYL) METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '(+/-)-2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID-3-(1-BENZYL-3-PIPERIDYL) ESTER-5-METHYL ESTER', '(3r)-1-benzyl-3-piperidinyl methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridine dicarboxylate', '(4R)-REL-1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLIC ACID METHYL (3R)-1-(PHENYLMETHYL)-3-PIPERIDINYL ESTER', 'methyl (3R)-1-(phenylmethyl)piperidin-3-yl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'O5-[(3R)-1-benzyl-3-piperidyl] O3-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'rac-3-(3R)-1-benzylpiperidin-3-yl 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '91599-74-5', 'Benidipine (hydrochloride)', 'benidipine hydrochloride', 'BENIDIPINE HCl', 'rac Benidipine hydrochloride', 'KW-3049', 'Benidipine hydrochloride [JAN]', 'Coniel', '0A6746FWDL', 'DTXSID2049050', '129262-07-3', 'KW 3049', '91599-74-5 (HCl)', '3-((R)-1-benzylpiperidin-3-yl) 5-methyl (R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride', '(+-)-Benidipine hydrochloride', '5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride', 'UNII-0A6746FWDL', 'Benidipine (+-)-alpha-form hydrochloride', 'Coniel R', 'Benidipine (+-)-alpha-form HCl', '(R)-3-((R)-1-Benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride', 'Coniel (TN)', 'MLS001401418', 'SCHEMBL349506', 'CHEMBL2359165', 'CHEMBL3190257', 'DTXCID3028976', 'Benidipine hydrochloride (JP17)', 'BCPP000347', 'HY-B1448', 'Tox21_113598', 'BENIDIPINE HYDROCHLORIDE [MI]', 'KW3049', 'MFCD00906929', 's2017', 'AKOS015895638', 'BCP9000391', 'CCG-100952', 'CCG-221233', 'CS-5152', 'NC00202', 'BENIDIPINE HYDROCHLORIDE [MART.]', '( inverted exclamation markA)-Benidipine', 'BENIDIPINE HYDROCHLORIDE [WHO-DD]', '(3R)-1-Benzyl-3-piperidinyl methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate hydrochloride (1:1)', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (3R)-1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (4R)-rel-', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (R*,R*)-(+-)-', '5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate,hydrochloride', 'AS-14293', 'SMR000469192', 'BCP0726000287', 'Benidipine hydrochloride, >=98% (HPLC)', 'CAS-91599-74-5', 'B5629', 'SW197582-2', 'C77131', 'D02045', '6-methyl-2-methylsulfanyl-pyridine-3-carbonitrile', 'A843993', 'Q27236529', '(+/-)-(r)-3-[(r)-1-benzyl-3-piperidyl] methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate hydrochloride', 'Benidipine', 'Benidipine (hydrochloride)', '91599-74-5']	505.221286	3.7203700000000026	both	mcebio	pluskal_mce_1D3_E20_id
FDLYAMZZIXQODN-UHFFFAOYSA-N	FDLYAMZZIXQODN	O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1	O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1	Olaparib	['Olaparib', '763113-22-0', 'Lynparza', 'AZD2281', 'AZD-2281', 'KU-0059436', 'AZD 2281', '1-(Cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]piperazine', 'OLAPARIB cpd', '4-(3-(4-(Cyclopropanecarbonyl)piperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one', 'KU-59436', 'UNII-WOH1JD9AR8', 'WOH1JD9AR8', 'Olaparib (AZD-2281)', 'Olaparib (AZD2281, Ku-0059436)', 'Olaparibum', 'Olaparib [USAN:INN]', 'AZ2281', 'NSC-747856', 'AZD221', 'CHEBI:83766', '4-[[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one', 'MFCD13185161', 'AZ-2281', 'KEYLYNK-010 COMPONENT OLAPARIB', 'KU59436', 'KU 59436', 'OLAPARIB COMPONENT OF KEYLYNK-010', '4-(3-{[4-(Cyclopropylcarbonyl)piperazin-1-Yl]carbonyl}-4-Fluorobenzyl)phthalazin-1(2h)-One', '4-[3-(4-Cyclopropanecarbonyl-piperazine-1-carbonyl)-4-fluoro-benzyl]-2H-phthalazin-1-one', 'NSC 747856', 'OLAPARIB (MART.)', 'OLAPARIB [MART.]', 'Olaparib [INN]', '(2H)-Phthalazinone, 4-((3-((4-(cyclopropylcarbonyl)-1-piperazinyl)carbonyl)-4-fluorophenyl)methyl)-', '1(2H)-Phthalazinone, 4-[[3-[[4-(cyclopropylcarbonyl)-1-piperazinyl]carbonyl]-4-fluorophenyl]methyl]-', '4-[(3-{[4-(Cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorophenyl)methyl]phthalazin-1(2H)-one', 'PIPERAZINE, 1-(CYCLOPROPYLCARBONYL)-4-(5-((3,4-DIHYDRO-4-OXO-1-PHTHALAZINYL)METHYL)-2-FLUOROBENZOYL)-', 'Olaparib (AZD2281; Ku-0059436)', 'C24H23FN4O3', 'Olaparib (AZD2281)', '4-(3-((4-(cyclopropylcarbonyl)piperazin-1-yl)carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one', '4-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorobenzyl]phthalazin-1(2H)-one', 'Olaparib- Bio-X', 'Lynparza (TN)', '09L', '1(2H)-PHTHALAZINONE, 4-((3-((4-(CYCLOPROPYLCARBONYL)-1-PIPERAZINYL)CARBONYL)-4-FLUOROPHENYL)METHYL)-', '4-((3-((4-(CYCLOPROPYLCARBONYL)PIPERAZIN-1-YL)CARBONYL)-4-FLUOROPHENYL)METHYL)PHTHALAZIN-1(2H)-ONE', '4-((3-{(4-(cyclopropylcarbonyl)piperazin-1-yl)carbonyl}-4-fluorophenyl)methyl)phthalazin-1(2H)-one', 'OLAPARIB [USAN]', 'OLAPARIB [JAN]', 'KU0059436', 'OLAPARIB [MI]', 'OLAPARIB [VANDF]', 'OLAPARIB [WHO-DD]', 'AZD-2281 (Olaparib)', 'PARP inhibitor AZD2281', 'Olaparib (JAN/USAN/INN)', 'MLS006010185', 'SCHEMBL426568', 'OLAPARIB [ORANGE BOOK]', 'CHEMBL521686', 'GTPL7519', 'BDBM27566', 'DTXSID60917988', 'EX-A002', 'L01XX46', 'FDLYAMZZIXQODN-UHFFFAOYSA-N', 'BCPP000360', 'HMS3295I09', 'HMS3426C03', 'HMS3654G13', 'HMS3746K07', 'HMS3870H03', 'AMY10295', 'BCP01872', '763113-22-0, Lynparza,', 'NSC747856', 'NSC753686', 's1060', 'AKOS005145764', 'AC-7939', 'BCP9000363', 'CCG-264799', 'CS-0075', 'DB09074', 'EX-7210', 'NSC-753686', 'SB14617', 'SS-4573', 'AZD2281,Olaparib, KU-0059436', 'NCGC00238451-01', 'NCGC00238451-02', 'NCGC00238451-08', 'NCGC00238451-09', 'NCGC00238451-11', '4-[(3-{[4-Cyclopropylcarbonyl)piperazin-4-yl]carbonyl}-4-fluorophenyl)methyl]phtalazin-1(2H)-one', '4-[[3-[[4-(Cyclopropylcarbonyl)-1-piperazinyl]carbonyl]-4-fluorophenyl]methyl]-1(2H)-phthalazinone', '4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one', 'BO164169', 'HY-10162', 'SMR004701291', 'SY040527', 'Olaparib(AZD2281,KuDOSKU-0059436)', 'A9666', 'BB 0260909', 'FT-0651458', 'NS00072449', 'SW218142-2', 'D09730', 'EN300-7542225', 'J-503540', 'Q7083106', 'BRD-K02113016-001-08-9', 'BRD-K02113016-001-09-7', 'Z2227698469', '1-(cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazine', '4-(3-(1-(cyclopropanecarbonyl)piperazine-4-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one', '1021843-02-6', '4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one', 'Olaparib - AZD2281', 'EC-000.2324', 'AZD2281; KU0059436', 'Olaparib', 'Olaparib', '763113-22-0']	434.175419	2.654740000000001	both	mcebio	pluskal_mce_1D3_E20_id
WVYADZUPLLSGPU-UHFFFAOYSA-N	WVYADZUPLLSGPU	O=C(Oc1ccccc1C(=O)O)c1ccccc1O	O=C(Oc1ccccc1C(=O)O)c1ccccc1O	Salsalate	['Salsalate', '552-94-3', 'sasapyrine', 'Salicylsalicylic acid', 'Disalicylic acid', 'Disalcid', '2-Carboxyphenyl salicylate', 'Sasapyrinum', 'Sasapirin', 'Sasapyrin', 'Diacesal', 'Diplosal', 'Disalyl', 'Nobacid', 'Salical', 'Salicyloylsalicylic acid', 'Saloxium', 'Salysal', 'Salina', 'o-Salicylsalicylic acid', 'Sal Ester Sal', 'Disalicylsaeure', 'Salicylic acid, bimolecular ester', 'NSC-49171', 'Salicylic acid, salicylate', 'Salsalatum', 'Salsalato', '2-(2-hydroxybenzoyl)oxybenzoic acid', 'Benzoic acid, 2-hydroxy-, 2-carboxyphenyl ester', 'O-Salicylcylsalicylsaeure', 'Salflex', 'Salsalatum [INN-Latin]', '2-((2-Hydroxybenzoyl)oxy)benzoic acid', 'Salicyloxysalicylic acid', 'Salsalato [INN-Spanish]', 'Disalicyclic acid', 'EINECS 209-027-4', 'UNII-V9MO595C9I', 'NSC 49171', 'Sasapyrine (JAN)', 'BRN 2590908', 'CHEBI:9014', 'V9MO595C9I', 'Salsalate (Standard)', 'Salicylic acid bimolecular ester', 'DTXSID1023572', '2-Hydroxybenzoic acid 2-carboxyphenyl ester', 'NSC49171', 'MFCD00020252', 'Salicylsalicylic acid;Disalicylic acid', 'DTXCID203572', 'Salsalate [USAN:USP:INN:BAN]', 'NCGC00096014-01', 'Salsalatum (INN-Latin)', 'SASAPYRINE [JAN]', 'Salsalato (INN-Spanish)', 'SALSALATE (MART.)', 'SALSALATE [MART.]', 'SALSALATE (USP-RS)', 'SALSALATE [USP-RS]', 'SALSALATE (USP IMPURITY)', 'SALSALATE [USP IMPURITY]', 'SALSALATE (USP MONOGRAPH)', 'SALSALATE [USP MONOGRAPH]', 'Salsalate (USAN:USP:INN:BAN)', '2-[(2-Hydroxybenzoyl)oxy]benzoic Acid (Salicylsalicylic Acid)', 'Mono-gesic', 'O-Salicyloylsalicylic Acid', '2-[(2-Hydroxybenzoyl)oxy]benzoic acid', 'Disalcid (TN)', 'CAS-552-94-3', 'Salsalate (USP/INN)', 'ACETYLSALICYLIC ACID IMPURITY E (EP IMPURITY)', 'ACETYLSALICYLIC ACID IMPURITY E [EP IMPURITY]', '2-Salicyloyloxybenzoic Acid', 'Disalgesic', 'Disalicylsaure', 'SalsalateRx', 'Sasapyrine?', 'Aspirin Impurity E', '2-(2-hydroxybenzoyloxy)benzoic acid', 'carboxyphenyl salicylate', 'O-Salicylcylsalicylsaure', 'Spectrum_001998', '2-Salicylsalicylic acid', 'SALSALATE [INN]', 'SALSALATE [MI]', 'SALSALATE [USAN]', 'Spectrum2_000693', 'Spectrum3_000173', 'Spectrum4_000940', 'Spectrum5_000670', 'SALSALATE [VANDF]', 'SALSALATE [WHO-DD]', '2-{[(2-hydroxyphenyl)carbonyl]oxy}benzoic acid', '2-salicyloyloxy-benzoic acid', 'SCHEMBL15562', 'BSPBio_001665', 'KBioGR_001500', 'KBioSS_002572', 'SPECTRUM200331', 'SPBio_000845', 'CHEMBL154111', 'Salsalate, >=98% (HPLC)', 'BDBM85244', 'HY-B1245R', 'KBio2_002563', 'KBio2_005131', 'KBio2_007699', 'KBio3_001165', 'N02BA06', 'HMS2091A05', 'HMS3652P07', 'HMS3885J09', 'Pharmakon1600-00200331', 'HY-B1245', 'NSC_5161', 'Benzoic acid, 2-carboxyphenyl ester', 'Tox21_111548', 'CCG-39652', 'NSC755823', 's4188', 'Salicylic Acid 2-Carboxyphenyl Ester', 'AKOS003368478', 'Tox21_111548_1', '2-Carboxyphenyl salicylate, AldrichCPR', 'CS-4891', 'DB01399', 'NSC-755823', 'NCGC00096014-02', 'NCGC00096014-03', 'AC-18298', 'AS-12645', 'CAS_552-94-3', '2-[(2-Hydroxybenzoyl)oxy]benzoic acid #', 'SBI-0206687.P002', 'CS-0694787', 'FT-0632376', 'NS00009927', 'SW219189-1', '2-[(2-hydroxyphenyl)carbonyloxy]benzoic acid', 'C75590', 'D00428', 'AB01563259_01', 'AB01563259_02', 'A830578', 'SR-05000001536', 'CARBASALATE CALCIUM IMPURITY D [EP IMPURITY]', 'Q-100630', 'Q1320691', 'SR-05000001536-1', 'DL-LYSINE ACETYLSALICYLATE IMPURITY M [EP IMPURITY]', 'Salsalate, United States Pharmacopeia (USP) Reference Standard', 'Salsalate (Aspirin Impurity E), Pharmaceutical Secondary Standard; Certified Reference Material', 'Salicylsalicylic Acid (2-[(2-Hydroxybenzoyl)oxy]benzoic Acid)', 'Acetylsalicylic Acid Impurity E', 'DB-020760', 'Aspirin Impurity E; 2-Hydroxybenzoic Acid 2-Carboxyphenyl Ester; Salicylic Acid Salicylate; 2-Hydroxybenzoic Acid 2-Carboxyphenyl Ester', 'Salicylsalicylic acid; Disalicylic acid', 'Salsalate', 'Salsalate', '552-94-3']	258.052823	1.2753599999999998	negative	mcebio	pluskal_mce_1D3_E20_id
UGQMRVRMYYASKQ-KQYNXXCUSA-N	UGQMRVRMYYASKQ	O=c1nc[nH]c2c1ncn2C1OC(CO)C(O)C1O	O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	58-63-9	['58-63-9', 'Inosine', 'Hypoxanthosine', 'Ribonosine', 'Atorel', 'Oxiamin', 'Hypoxanthine riboside', 'Trophicardyl', 'Selfer', 'Pantholic-L', 'Panholic-L', 'beta-Inosine', 'Hypoxanthine D-riboside', '(-)-Inosine', 'Hypoxanthine ribonucleoside', '9-beta-D-Ribofuranosylhypoxanthine', 'Hypoxanthine nucleoside', 'INO 495', 'Inosina', 'Inosinum', 'Inosie', 'iso-prinosine', 'Inosine [INN:JAN]', 'Inosinum [INN-Latin]', 'Inosina [INN-Spanish]', 'hypoxanthine-ribose', 'NSC 20262', 'Hypoxanthine, 9-beta-D-ribofuranosyl-', 'Inosin', 'Inotin', 'INO', 'AI3-52241', 'Hypoxanthine 9-beta-D-ribofuranoside', 'beta-D-Ribofuranoside, hypoxanthine-9', 'HXR', 'Hypoxanthine-9-beta-D-ribofuranoside', 'MLS000028518', 'DTXSID2045993', 'CHEBI:17596', '5A614L51CT', '9.beta.-D-Ribofuranosylhypoxanthine', '9-.beta.-D-Ribofuranosylhypoxanthine', 'NSC-20262', '9-beta-D-ribofuranosyl-9H-purin-6-ol', 'CID 5274258', 'SMR000058316', 'MFCD00066770', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one', '1,9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one', 'DTXCID0025993', '.beta.-Inosine', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-hydroxypurin-9-yl)oxolane-3,4-diol', '9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one', '9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one', 'CAS-58-63-9', 'SR-01000721862', 'EINECS 200-390-4', 'Catacol', 'NSC20262', 'UNII-5A614L51CT', '3h-inosine', '2ada', '2fqw', '.beta.-D-Ribofuranoside, hypoxanthine-9', 'NCGC00095787-01', 'Hypoxanthine, 9-.beta.-D-ribofuranosyl-', 'Inosine,(S)', 'Inotin (TN)', 'Inosine (JAN/INN)', '1a4m', 'INOSINE [INCI]', 'Inosine (8CI,9CI)', 'INOSINE [INN]', 'INOSINE [JAN]', 'INOSINE [MI]', 'INOSINE [MART.]', 'Opera_ID_1628', 'INOSINE [WHO-DD]', 'INOSINE [WHO-IP]', 'bmse000098', 'bmse000888', 'bmse000978', 'cid_6021', 'CHEMBL1556', 'SCHEMBL15804', 'KBioGR_002560', 'KBioSS_002569', 'INOSINE [USP IMPURITY]', 'GTPL4554', '9-b-D-Ribofuranosylhypoxanthine', 'Hypoxanthine-9-D-ribofuranoside', 'Inosine, >=99% (HPLC)', '9beta-D-Ribofuranosylhypoxanthine', 'BDBM22104', 'KBio2_002560', 'KBio2_005128', 'KBio2_007696', 'KBio3_003038', '9-b-D-ribofuranosyl-Hypoxanthine', 'cMAP_000084', 'HMS2235I17', 'Hypoxanthine-9-delta-ribofuranoside', '9-beta-D-ribofuranosyl-Hypoxanthine', 'AMY30713', 'HY-N0092', '9beta-delta-Ribofuranosylhypoxanthine', 'Tox21_111522', 'BDBM50366815', 'beta-D-Ribofuranoside hypoxanthine-9', 'hypoxanthine-9 beta-D-Ribofuranoside', 's2442', '9-beta-delta-Ribofuranosylhypoxanthine', 'AKOS015969695', 'AKOS015995607', 'AKOS024462561', 'Atorel; HXR; Hypoxanthine D-riboside', 'Tox21_111522_1', '9-beta-delta-ribofuranosyl-Hypoxanthine', 'AM83935', 'CCG-267127', 'CS-5845', 'DB04335', 'DIDANOSINE IMPURITY B [WHO-IP]', 'beta-delta-Ribofuranoside hypoxanthine-9', 'Hypoxanthine 9-beta-delta-ribofuranoside', 'hypoxanthine-9 beta-delta-Ribofuranoside', 'Hypoxanthine-9-beta-delta-ribofuranoside', 'SMP1_000165', 'NCGC00095787-05', 'NCGC00096119-02', 'NCGC00096119-03', 'AS-11754', 'BP-51105', '9-(beta-D-ribofuranosyl)-9H-purin-6-ol', 'ADENOSINE IMPURITY G [EP IMPURITY]', 'DB-029916', 'DIDANOSINE IMPURITY B [EP IMPURITY]', 'I0037', 'C00294', 'D00054', 'EN300-310328', '1,9-dihydro-9-b-D-ribofuranosyl-6H-Purin-6-one', 'Q422564', 'SR-01000721862-2', 'SR-01000721862-3', 'AC89F8E4-FD89-45EE-8B41-94DFC07AB42F', 'BRD-K79612754-001-21-7', '1,9-Dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one', '6H-Purin-6-one, 1,9-dihydro-9-beta-D-ribofuranosyl-', 'Z2681890654', '9-.BETA.-D-RIBOFURANOSYL-1,9-DIHYDRO-6H-PURIN-6-ONE', '9-beta-D-Ribofuranosyl-1,9-dihydro-6H-purin-6-one (Inosine)', '9-.BETA.-D-RIBOFURANOSYL-1,9-DIHYDRO-6H-PURIN-6-ONE [WHO-IP]', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-3,4-diol', '9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)-1,9-DIHYDRO-PURIN-6-ONE', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one', '9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3H-purin-6(9H)-one', '58-63-9', 'Inosine', '58-63-9']	268.080769	-1.7974300000000003	both	mcebio	pluskal_mce_1D3_E20_id
BGEBZHIAGXMEMV-UHFFFAOYSA-N	BGEBZHIAGXMEMV	COc1c2ccc(=O)oc2cc2c1cco2	COc1c2ccc(=O)oc2cc2c1cco2	Bergapten	['Bergapten', '5-Methoxypsoralen', '484-20-8', 'bergaptene', 'Heraclin', 'Majudin', '4-Methoxy-7H-furo[3,2-g]chromen-7-one', 'BERGAPTAN', 'Psoraderm', '5-Mop', 'O-Methylbergaptol', '5-Methoxy psoralen', '5-Methoxy-6,7-furanocoumarin', '5-Methoxyfuranocoumarin', '4-methoxyfuro[3,2-g]chromen-7-one', 'Geralen', 'Pentaderm', '7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-', '5 methoxypsoralen', '4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one', '5-methoxypsoralene', '4-Methoxyfuro[3,2-g]benzopyran-7-one', 'NSC 95437', 'CCRIS 4348', 'HSDB 3466', 'EINECS 207-604-5', 'UNII-4FVK84C92X', 'NSC-95437', 'Bergaptene (DCF)', '6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone', 'BRN 0019560', '4FVK84C92X', '7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-', 'DTXSID1025560', '5-Methoxypsoralen with ultraviolet A therapy', 'NSC95437', 'MFCD00010272', '4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one', '4-Methoxy-furo[3,2-g]chromen-7-one', '4-Methoxyfuro[3,2-g]benzopyrane-7-one', 'CHEMBL24171', 'DTXCID305560', 'CHEBI:18293', '5-19-06-00004 (Beilstein Handbook Reference)', '5-METHOXYPSORALEN (IARC)', '5-METHOXYPSORALEN [IARC]', '5-METHOXYPSORALEN (MART.)', '5-METHOXYPSORALEN [MART.]', 'CAS-484-20-8', 'SMR000112435', '4-methoxy-7H-furo(3,2-g)chromen-7-one', '5 Methoxy Psoralen', '4-METHOXYFURO(3,2-G)CHROMEN-7-ONE', 'SR-05000002173', 'Pentaderm (TN)', '5-methoxy-psoralen', '5-methoxyfurano[3,2-g]chromen-2-one', 'Spectrum_000794', '5-methoxy-2H-furo[3,2-g]chromen-2-one', 'BERGAPTEN [MI]', 'Spectrum2_000534', 'Spectrum3_000663', 'Spectrum4_001478', 'Spectrum5_000155', '5-Methoxypsoralen, 99%', '5-Methoxypsoralen;Heraclin', 'bmse000758', '5-Methoxypsoralen (obsol.)', '7H-Furo[3, 4-methoxy-', '5-Methoxypsoralen; Bergapten', 'Oprea1_562364', 'SCHEMBL50066', 'BSPBio_002325', 'KBioGR_002055', 'KBioSS_001274', 'SPECTRUM300546', 'MLS002207272', 'MLS002454380', 'Bergapten, analytical standard', 'DivK1c_000529', 'SPBio_000547', 'MEGxp0_000990', 'ACon0_000984', 'ACon1_001979', 'GTPL12431', 'HMS501K11', 'KBio1_000529', 'KBio2_001274', 'KBio2_003842', 'KBio2_006410', 'KBio3_001545', 'NINDS_000529', 'HMS1923G13', 'HMS2268M24', 'HMS3652F19', 'Pharmakon1600-00300546', '5-METHOXYPSORALEN [WHO-DD]', 'BCP30865', 'HY-N0370', 'TNP00299', 'Tox21_202357', 'Tox21_303255', 'BDBM50067880', 'CCG-39946', 'NSC755877', 's4239', 'STK333038', 'AKOS000276715', 'DB12216', 'DS-2970', 'NSC-755877', 'SDCCGMLS-0066492.P001', 'IDI1_000529', 'NCGC00017357-01', 'NCGC00017357-02', 'NCGC00017357-03', 'NCGC00017357-04', 'NCGC00017357-05', 'NCGC00017357-06', 'NCGC00017357-07', 'NCGC00017357-08', 'NCGC00091582-01', 'NCGC00091582-02', 'NCGC00091582-03', 'NCGC00091582-04', 'NCGC00178705-01', 'NCGC00178705-02', 'NCGC00256998-01', 'NCGC00259906-01', 'AC-20189', 'AC-34208', 'NCI60_042121', 'SY051831', 'SBI-0051583.P002', 'DB-051552', '4-Methoxy-7H-furo[3,2-g]benzopyran-7-one', 'B2840', 'NS00015832', 'SW220008-1', '4-Methoxy-7H-furo[3,2-g]chromen-7-one #', 'C01557', 'D07521', 'AB00052148_06', 'AB00052148_07', 'A827532', 'Q414779', 'Q-100536', 'SR-05000002173-2', 'SR-05000002173-3', 'SR-05000002173-5', 'BRD-K12968785-001-02-6', 'BRD-K12968785-001-03-4', 'BRD-K12968785-001-06-7', 'BRD-K12968785-001-11-7', '6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, .gamma.-lactone', 'InChI=1/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H', 'FT-0603416', 'Bergapten', 'Bergapten', '484-20-8']	216.042259	2.1284400000000003	positive	mcebio	pluskal_mce_1D3_E20_id
OQIQSTLJSLGHID-WNWIJWBNSA-N	OQIQSTLJSLGHID	COc1c2c3c(C(=O)CC3)c(=O)oc2c2c(c1)OC1OC=CC21	COc1c2c3c(C(=O)CC3)c(=O)oc2c2c(c1)O[C@H]1OC=C[C@@H]21	AFLATOXIN B1	"['AFLATOXIN B1', '1162-65-8', 'AFB1', 'AFBI', '(-)-Aflatoxin B1', 'NSC-529592', 'CCRIS 12', 'EINECS 214-603-3', 'UNII-9N2N2Y55MH', 'BRN 1269174', '9N2N2Y55MH', 'CHEBI:2504', ""1H,11H-Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione,2,3,6a,9a-tetrahydro-4-methoxy-, (6aR,9aS)-"", ""2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione"", 'DTXSID9020035', 'MFCD00869647', '(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione', ""(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione"", ""Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-"", ""Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR,9aS)-"", ""2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(2',3':4,5)furo(2,3-h)chromene-1,11-dione"", ""Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6aalpha,9aalpha-tetrahydro-4-methoxy-"", ""Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR-cis)-"", 'NSC 529592', 'HSDB 3453', 'NSC529592', ""(6AR-CIS)-2,3,6A,9A-TETRAHYDRO-4-METHOXYCYCLOPENTA(C)FURO(3',2':4,5)FURO(2,3-H)(1)BENZOPYRAN-1,11-DIONE"", '10279-73-9', ""1H,11H-CYCLOPENTA(C)FURO(3',2':4,5)FURO(2,3-H)(1)BENZOPYRAN-1,11-DIONE, 2,3,6A,9A-TETRAHYDRO-4-METHOXY-, (6AR,9AS)-"", 'Aflatoxin B1 2 microg/mL in Acetonitrile', 'Aflatoxin B(1)', 'Aflatoxin B1 from Aspergillus flavus, from Aspergillus flavus', '5-carboxylate', ""(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta(c)furo(3',2':4,5)furo(2,3-h)chromene-1,11-dione"", '03 - Mycotoxins', '779 - Aflatoxin', 'AFLATOXIN B-1', '(+/-)-Aflatoxin B1', 'AFLATOXIN B1 [MI]', 'AFLATOXIN B1 [HSDB]', 'BIDD:ER0313', 'SCHEMBL126480', '5 - Mycotoxins in animal feed', 'CHEMBL1697694', 'Aflatoxin B1, reference material', 'DTXCID10820519', 'DTXSID00873175', 'BDBM120261', '804 - Mycotoxins in dried fruits', 'AMY22311', 'EX-A5480', 'HY-N6615', '794 - Aflatoxin analysis of spices', 'AKOS030241596', '1ST7205', 'NCGC00247669-01', '1ST7205-100A', ""2,3,6a,9a-tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzo-pyran-1,11-dione"", 'CS-0034371', 'Discontinued See D444270 (the trihydrate)', 'NS00000079', '45.06 ppb( inverted exclamation markA9.27 ppb)', 'Aflatoxin B1 Solution in Acetonitrile, 100ug/mL', 'Q4689278', '(6aR-cis)-2,3,6a,9a-Tetrahydro-4-methoxycyclopenta', 'WLN: T F5 C6 B655 DOV GV OO QO RUT&&TTJ LO1', 'Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylsulfonyl)pyrimidine-', 'Aflatoxin B1, B2, G1, G2 and Ochratoxin A Mixture 1 microg/mL in Acetonitrile', '1-CYCLOPENTENE-1-CARBOXYLIC ACID, 2-(3A,8A-DIHYDRO-4-HYDROXY-6-METHOXYFURO(2,3-B)BENZOFURAN-5-YL)-5-OXO-, DELTA-LACTONE', ""2,3,6aa,9aa-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(l)benzopyran-1,11-dione"", ""Cyclopenta[c]furo[3',5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-"", ""Cyclopenta[c]furo[3',5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR-cis)-"", ""Cyclopenta[c]furo[3',5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a.alpha.,9a.alpha.-tetrahydro-4-methoxy-"", 'Aflatoxin B', 'AFLATOXIN B1', 'Aflatoxin B1', '1162-65-8']"	312.063388	1.65902	positive	mcebio	pluskal_mce_1D3_E20_id
GUEIZVNYDFNHJU-UHFFFAOYSA-N	GUEIZVNYDFNHJU	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c12	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c12	Quinizarin	['Quinizarin', '1,4-Dihydroxyanthraquinone', '81-64-1', '1,4-dihydroxyanthracene-9,10-dione', 'Quinizarine', 'Chinizarin', 'Solvent Orange 86', '1,4-Dihydroxyanthrachinon', 'Smoke Orange R', '1,4-Dihydroxy-9,10-anthraquinone', 'Macrolex Orange GG', '9,10-Anthracenedione, 1,4-dihydroxy-', 'Anthraquinone, 1,4-dihydroxy-', '1,4-Dioxyanthraquinone', '1,4-Dihydroxyanthra-9,10-quinone', '1,4-Doa', '1,4-Dihydroxy-anthraquinone', '103220-12-8', 'C.I. 58050', '1,4-DIHYDROXY-9,10-ANTHRACENEDIONE', 'NSC 15367', 'NSC 646569', 'CHEBI:37487', 'NSC-15367', 'NSC-646569', 'CHEMBL17594', '8S496ZV3CS', 'DTXSID8044464', 'DIHYDROXYANTHRAQUINONE, 1,4-', 'MFCD00001209', 'NSC646569', '9, 1,4-dihydroxy-', '1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione', '1,4-Doa [Russian]', 'WLN: L C666 BV IVJ DQ GQ', 'CCRIS 3524', 'HSDB 5242', '1,4-Dioxyanthraquinone [Russian]', '1,4-Dihydroxyanthrachinon [Czech]', 'EINECS 201-368-7', 'UNII-8S496ZV3CS', 'CI 58050', 'AI3-17616', '4,9-dihydroxy-1,10-anthraquinone', '9,10-Dihydroxy-1,4-anthraquinone', 'Quinizarin, 96%', 'QUINIZARIN [MI]', 'EC 201-368-7', '1,4 Dihydroxy-Anthraquinone', 'SCHEMBL160038', 'MEGxp0_001867', 'SCHEMBL2639287', 'DTXCID6024464', 'ACon1_000101', 'HY-D0226', 'NSC15367', 'NSC40899', 'Tox21_302041', 'BBL010354', 'BDBM50240382', 'CCG-48149', 'NSC-40899', 'NSC229036', 'STK264108', '1,4-dihydroxy-anthracene-9,10-dione', 'AKOS001595052', '1,4-Dihydroxy-9,10-anthracene-dione', '1,4-Dihydroxyanthra-9,10-quinone #', 'NSC-229036', 'Quinizarin; 1,4-Dihydroxyanthraquinone', 'CAS-81-64-1', 'NCGC00160196-01', 'NCGC00160196-02', 'NCGC00255951-01', 'AC-11267', 'AS-14244', 'NCI60_001089', 'CS-0010138', 'D0243', 'NS00003772', 'F87345', 'EN300-6486266', 'A840176', 'AE-641/02529036', 'Q906609', 'SR-01000108129', '1,4-DIHYDROXY-9,10-ANTHRACENEDIONE [HSDB]', 'SR-01000108129-1', 'SR-01000637713-1', 'W-104202', 'F1565-0160', '1,4-Dihydroxyanthraquinone, purum, >=98.0% (HPLC), powder, red-brown', '1,4-Dihydroxy-9,10-anthraquinone; 1,4-Dihydroxyanthraquinone; Smoke Orange R; Quinizarine', 'InChI=1/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16', 'Quinzarine', 'Quinizarin (Sublimed)', '1,4 dihydroxyanthraquinone', '1,4-Dihydroxyanthraquinone(Crude)', 'FT-0657575', 'Quinizarin', 'Quinizarin', '81-64-1']	240.042259	0.7295399999999996	missing	mcebio	pluskal_mce_1D3_E21_id
IRAQOCYXUMOFCW-OSFYFWSMSA-N	IRAQOCYXUMOFCW	CC1=CCC23CC1C(C)(C)C2CCC3C	CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C	(-)-alpha-cedrene	['(-)-alpha-cedrene', '469-61-4', 'ALPHA-CEDRENE', 'Cedr-8-ene', 'Cedrene', '.alpha.-Cedrene', '(-)-cedrene', '1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-,(3R,3aS,7S,8aS)-', '(-)-.alpha.-Cedrene', 'DTXSID0047032', '50D4A81G8T', '[3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene', '(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene', 'Levo-alpha-cedrene', 'Laevo-alpha-cedrene', '1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aS)-', 'UNII-50D4A81G8T', '(3R-(3alpha,3Abeta,7beta,8aalpha))-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene', '1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-', 'EINECS 207-418-4', '(-)--Cedrene', 'BRN 3196861', '(-)- alpha -Cedrene', 'LEVO-.ALPHA.-CEDRENE', '3-05-00-01095 (Beilstein Handbook Reference)', 'CHEBI:10216', '(3R,3aS,7S,8aS)-3,6,8,8-Tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulene', 'DTXCID801022504', 'Tox21_302305', '(1S,2R,5S)-2,6,6,8-Tetramethyltricyclo[5.3.1.01.5]undec-8-ene', 'MFCD00063003', 'a-Cedrene 100 microg/mL in Methanol', 'AKOS030503768', 'J5.927G', 'LMPR0103690006', 'NCGC00256204-01', 'BS-42448', 'CAS-469-61-4', 'HY-135190', 'CS-0109773', '(-)-a-Cedrene (major, contains (+)-b-cedrene)', 'W-108691', 'Q27108601', '(-)-alpha-Cedrene, >=95.0% (sum of enantiomers, GC)', '(3R,3AS,7S,8AS)-2,3,4,7,8,8A-HEXAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULENE', '(3R-(3.ALPHA.,3A.BETA.,7.BETA.,8A.ALPHA.))-2,3,4,7,8,8A-HEXAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULENE', '11028-42-5', '22567-43-7', 'α-cedrene', '(-)-alpha-cedrene', '(-)-Cedrene', '469-61-4']	204.187801	4.415000000000004	missing	mcebio	pluskal_mce_1D3_E21_id
FJZNNKJZHQFMCK-LRDDRELGSA-N	FJZNNKJZHQFMCK	COc1cc(F)c(C2CNC(=O)C2NC(=O)Nc2ccccc2)c(F)c1	COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1	BMS-986235	"['BMS-986235', '2253947-47-4', 'LAR-1219', 'UNII-F8S5G34WY1', 'F8S5G34WY1', '1-((3S,4R)-4-(2,6-Difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl)-3-phenylurea', 'CHEMBL4784510', '1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea', 'SCHEMBL18106613', 'GTPL11024', 'LAR1219', 'BDBM50559829', 'BMS986235', 'AKOS040757501', 'compound 13c [PMID: 32407089]', 'MS-25720', 'HY-131180', 'CS-0130191', 'EN300-26960478', 'Q66885449', 'Z4449527752', '3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-phenylurea', ""Urea, N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-3-pyrrolidinyl]-N'-phenyl-"", 'BMS-986235', 'BMS-986235', '2253947-47-4']"	361.123798	1.4793700000000003	both	mcebio	pluskal_mce_1D3_E21_id
XIIZECUWKNXLCU-QFIPXVFZSA-N	XIIZECUWKNXLCU	COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCCC3C(=O)O)c3ccccc23)cc1	COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1	Keap1-Nrf2-IN-1	['Keap1-Nrf2-IN-1', '2232112-72-8', 'CHEMBL4588743', 'EX-A5572', 'BDBM50516724', 'AKOS040733526', 'MS-29003', 'HY-126245', 'CS-0100953', 'G16895', '(2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid', 'Keap1 CNrf2-IN-1', 'Keap1-Nrf2-IN-1', 'Keap1-Nrf2-IN-1', '2232112-72-8']	484.130422	1.421640000000001	missing	mcebio	pluskal_mce_1D3_E21_id
GOTYRUGSSMKFNF-UHFFFAOYSA-N	GOTYRUGSSMKFNF	Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	Lenalidomide	['Lenalidomide', '191732-72-6', 'Revlimid', 'Revimid', '3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione', 'CC-5013', 'CDC 501', 'CDC-501', 'Lenalidomide (CC-5013)', '3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', 'IMiD3', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-', 'CC 5013', '3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione', 'Lenadoamide', 'NSC-747972', 'UNII-F0P408N6V4', 'DTXSID8046664', 'CHEBI:63791', 'ENMD 0997', 'HSDB 8220', 'C13H13N3O3', 'F0P408N6V4', 'SYP-1512', 'Revlimid (TN)', '(3S)-3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', '1-oxo-2-(2,6-dioxopiperidin-3-yl)-4-aminoisoindoline', 'DTXCID6026664', 'MFCD07772307', 'NSC 747972', 'NCGC00167491-01', 'Lenalidomide [USAN]', '3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione', 'LENALIDOMIDE (MART.)', 'LENALIDOMIDE [MART.]', 'Revlimid (lenalidomide)', '3-(4-Amino-1-oxo-1,3-dihydro-isoindol-2-yl)-piperidine-2,6-dione', 'IMiD3 cpd', 'CAS-191732-72-6', 'Lenalidomide (USAN/INN)', 'lenalidomidum', 'Lenalidomida', 'Lenalidomide [USAN:INN:BAN]', 'ENMD-0997', 'IMID-5013', 'CDC-5013', '443912-14-9', 'LENALIDOMIDE [MI]', 'LENALIDOMIDE [INN]', 'LENALIDOMIDE [JAN]', 'CHEMBL848', 'Revlimid (TN) (Celgene)', 'LENALIDOMIDE [VANDF]', 'SCHEMBL32978', 'MLS003899194', 'LENALIDOMIDE [WHO-DD]', 'GTPL7331', 'SCHEMBL1980410', 'LENALIDOMIDE [EMA EPAR]', '3-(4-Amino-1-oxo-2-isoindolinyl)piperidine-2,6-dione', 'SCHEMBL26646478', 'BDBM65454', 'L04AX04', 'GOTYRUGSSMKFNF-UHFFFAOYSA-N', '3-(7-Amino-3-oxo-1H-isoindol-2-yl)-piperidine-2,6-dione', 'BCPP000186', 'HMS3654G07', 'HMS3674C05', 'LENALIDOMIDE [ORANGE BOOK]', 'BCP01390', 'HY-A0003', 'Revlimid, Lenalidomide, CC-5013', 'Tox21_112492', 'AC-914', 'NSC703813', 'NSC747972', 's1029', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H- isoindol-2-yl)-', 'AKOS005146276', 'AKOS005174869', 'Tox21_112492_1', 'BCP9000847', 'CCG-264781', 'CS-0125', 'DB00480', 'KS-1207', 'SB66166', 'NCGC00167491-02', 'NCGC00167491-03', 'NCGC00167491-04', 'BL164614', 'BP-27972', 'SMR002529986', 'SY047646', 'AM20050439', 'FT-0659651', 'FT-0670758', 'FT-0670759', 'NS00003666', 'SW218084-2', 'D04687', 'EN300-118706', 'AB01273975-01', 'AB01273975-02', 'AB01273975_03', 'Q425681', 'SR-01000883999', 'Q-101410', 'SR-01000883999-1', '1-Oxo-4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole', 'Z1515385074', '2, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-', '3-(4-amino-1,3-dihydro-1-oxo-2h-isoindol-2-yl)-2,6-piperidinedione', '3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-dioxopiperidine', '3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-piperidinedione', '(3RS)-3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', '4-amino-2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one', 'ALBB-015321', 'STK639603', 'EC-000.2340', 'Lenalidomide', 'Lenalidomide', '191732-72-6']	259.095691	-0.4602300000000005	both	mcebio	pluskal_mce_1D3_E21_id
HIFJCPQKFCZDDL-ACWOEMLNSA-N	HIFJCPQKFCZDDL	CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21	CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O	ILOPROST	['ILOPROST', 'Ciloprost', 'Ventavis', 'Endoprost', 'Ilomedin', '78919-13-8', 'Iloprostum', 'ZK 36374', 'UNII-JED5K35YGL', 'ZK-36374', 'JED5K35YGL', 'Iloprostum [Latin]', 'DTXSID2041046', 'CHEBI:63916', 'BAY Q6256', 'ZK 00036374', 'CHEMBL494', 'ZK-00036374', 'DTXCID001333799', 'Iloprostum (Latin)', '15(R)-Iloprost', '(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid', '[3H]-Iloprost', 'Ventavis (TN)', '(16R,S)-methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I2', 'ILOPROST (MART.)', 'ILOPROST [MART.]', '(16R,S)-Methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I(sub 2)', '(E)-5-(3aS,4R,5R,6aS)-5-Hydroxy-4((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-inyl)perhydropentalen-2-yliden)valeriansaeure', 'Pentanoic acid, 5-(hexahydro-5-hydroxy-4-(3-hydroxy-4-methyl-1-octen-6-ynyl)-2(1H)-pentalenylidene)-', '(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid', '(E)-(3aS,4R,5R,6aS)-Hexahydro-5-hydroxy-4-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-delta(sup 2(1H),delta)-pentalenevaleric acid', '5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalen-2-ylidene]pentanoic acid', 'PENTANOIC ACID, 5-((3AS,4R,5R,6AS)-HEXAHYDRO-5-HYDROXY-4-((1E,3S)-3-HYDROXY-4-METHYL-1-OCTEN-6-YNYL)-2(1H)-PENTALENYLIDENE)-, (5E)-', 'SR-05000001498', 'Iloprost [USAN:INN:BAN]', 'Ilomedine', 'Iloprost Clathrate', 'NCGC00181784-01', '(5E)-(3AS,4R,5R,6AS)-5-HYDROXY-4-((1E)-(3S,4RS)-3-HYDROXY-4-METHYLOCT-1-EN-6-YNYL)-HEXAHYDROPENTALEN-2(1H)-YLIDENE)PENTANOIC ACID', '(5E)-[3aS,4R,5R,6aS)-5-Hydroxy-4-[(1E)-(3S,4RS)-3-hydroxy-4-methyloct-1-en-6-ynyl]-hexahydropentalen-2(1H)-ylidene]pentanoic acid', '(5E)-5-((3aS,4R,5R,6aS)-5-hydroxy-4-((1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)hexahydropentalen-2(1H)-ylidene)pentanoic acid', '85026-51-3', 'ILOPROST [USAN]', 'Iloprost (USAN/INN)', 'ILOPROST [INN]', 'ILOPROST [JAN]', 'ILOPROST [MI]', 'ILOPROST [VANDF]', 'ILOPROST [WHO-DD]', 'ILOPROST [EMA EPAR]', 'ILOPROST [ORANGE BOOK]', 'SCHEMBL6083382', 'Iloprost, >=98% (HPLC)', 'BAY-q-6256', 'BDBM23954', 'B01AC11', 'HIFJCPQKFCZDDL-ACWOEMLNSA-N', 'HMS2090A19', 'EX-A6213', 'HY-A0096', 'Tox21_113586', 'SH-401', 'AKOS024456922', 'CS-5586', 'DB01088', 'MS-25711', 'CAS-78919-13-8', 'D02721', 'E-1030', 'ACETICACID2-TERT-BUTYL-4-METHYLPHENYLESTER', 'EN300-21702615', 'J-502615', 'SR-05000001498-1', 'SR-05000001498-2', 'BRD-A45664787-001-01-4', 'BRD-A45664787-001-02-2', 'Q20817139', '(1S,2R,3R,5S)-7-[(E)-4-carboxybutylidene]-2-[(3S,1E)-3-hydroxy-4-methyl-6-octyne-1-enyl]-3-hydroxybicyclo[3.3.0]octane', '(E)-5-((3aS,4R,5R,6aS)-5-Hydroxy-4-((3S,E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)hexahydropentalen-2(1H)-ylidene)pentanoic acid', '(Z)-5-((3aS,4R,5R,6aS)-5-hydroxy-4-((3S,E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)hexahydropentalen-2(1H)-ylidene)pentanoic acid', '73873-87-7', '(5E)-5-[(3aS,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-ynyl]-2(1H)-pentalenylidene]pentanoic acid', 'Ciloprost; ZK 36374', 'ILOPROST', 'Iloprost', '78919-13-8']	360.23006	3.541300000000003	both	mcebio	pluskal_mce_1D3_E21_id
LNEPOXFFQSENCJ-UHFFFAOYSA-N	LNEPOXFFQSENCJ	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	haloperidol	"['haloperidol', '52-86-8', 'Haldol', 'Serenace', 'Aloperidin', 'Eukystol', 'Aloperidol', 'Brotopon', 'Serenase', 'Serenelfi', 'Linton', 'Dozic', 'Einalon S', 'Aloperidolo', 'Galoperidol', 'Halopoidol', 'Halojust', 'Halopal', 'Keselan', 'Mixidol', 'Ulcolind', 'Uliolind', 'Pernox', 'Sernas', 'Sernel', 'Aldo', 'Bioperidolo', 'Lealgin compositum', 'Sigaperidol', 'Peluces', 'Haldol Solutab', 'Aloperidon', 'Haloperidolum', 'Fortunan', 'Halosten', 'McN-JR-1625', '4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one', 'Halol', '177716-59-5', 'R-1625', 'Neurodol', '4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one', 'NSC 170973', 'Haloperidolum [INN-Latin]', 'R 1625', 'CCRIS 1630', '1-(3-p-Fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine', 'HSDB 3093', 'EINECS 200-155-6', ""4'-Fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone"", ""4'-Fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone"", 'NSC 615296', 'NSC-170973', 'NSC-615296', 'UNII-J6292F8L3D', 'BRN 0331267', 'CHEBI:5613', 'Haloperidol (Haldol)', 'DTXSID4034150', ""4-(4-Hydroxy-4'-chloro-4-phenylpiperidino)-4'-fluorobutyrophenone"", 'J6292F8L3D', '1-Butanone, 4-(4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-', '4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone', '4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone', 'CHEMBL54', 'NSC170973', 'Haldol (TN)', ""4-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone"", ""Butyrophenone, 4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidino)-"", 'MLS000028450', 'DTXCID2014150', ""4'-Fluoro-4-(4-hydroxy-4-p-chlorophenylpiperidino)butyrophenone"", ""4-(4-(para-Chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone"", ""4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone"", 'gamma-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-p-fluorbutyrophenone', 'gamma-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-p-fluorobutyrophenone', '5-21-02-00377 (Beilstein Handbook Reference)', ""Butyrophenone, 4-(4-(p-chlorophenyl)-4-hydroxypiperidino)-4'-fluoro-"", '1-Butanone, 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-', 'VESALIUM COMPONENT HALOPERIDOL', 'MFCD00051423', 'NSC615296', 'CAS-52-86-8', 'Haloperidol [USAN:USP:INN:BAN:JAN]', 'HALOPERIDOL COMPONENT OF VESALIUM', 'NCGC00015500-10', 'Aloperidolo [DCIT]', 'Halidol', 'Halopidol', 'Pekuces', 'SMR000058303', 'C21H23ClFNO2', 'Aloperidolo [Italian]', 'Epoxy resins', ""4-[4-(4-Chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone"", 'gamma-(4-(p-Chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone', 'MDMO-PPV', '4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one', '4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one', 'Haloperidolum (INN-Latin)', 'HALOPERIDOL (MART.)', 'HALOPERIDOL [MART.]', 'HALOPERIDOL (USP-RS)', 'HALOPERIDOL [USP-RS]', 'HALOPERIDOL (EP MONOGRAPH)', 'HALOPERIDOL (USP IMPURITY)', 'HALOPERIDOL [EP MONOGRAPH]', 'HALOPERIDOL [USP IMPURITY]', 'HALOPERIDOL (USP MONOGRAPH)', 'HALOPERIDOL [USP MONOGRAPH]', ""Butyrophenone, 4-[4-(p-chlorophenyl)-4-hydroxypiperidino]-4'-fluoro-"", 'Haloperidol (USAN:USP:INN:BAN:JAN)', 'SR-01000003076', 'Duraperidol', ""4'-Fluoro-4-[4-hydroxy-4-(4'-chlorophenyl)piperidino]butyrophenone"", 'gamma-[4-(p-chlorophenyl)-4-hydroxypiperidino]-p-fluorobutyrophenone', ""4-[4-(para-Chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone"", 'Picroside-III', 'Haloperidol, 1', '4-(4-(4-chlorophenyl)-4-hydroxy-1-piperidyl)-1-(4-fluorophenyl)-butan-1-one', 'Haloperidol, powder', 'Prestwick_250', 'light-emitting polymer', 'PS14 - Haloperidol', 'Spectrum_000861', 'Tocris-0931', 'starbld0018801', 'Opera_ID_446', 'HALOPERIDOL [MI]', '4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one;propionate(HCl)', 'Prestwick0_000115', 'Prestwick1_000115', 'Prestwick2_000115', 'Prestwick3_000115', 'Spectrum2_001268', 'Spectrum3_000448', 'Spectrum4_000570', 'Spectrum5_000788', 'HALOPERIDOL [INN]', 'HALOPERIDOL [JAN]', 'Lopac-H-1512', 'HALOPERIDOL [HSDB]', 'HALOPERIDOL [USAN]', 'Biomol-NT_000035', 'GTPL86', 'Probes1_000255', 'Probes2_000296', 'H 1512', 'HALOPERIDOL [VANDF]', 'SCHEMBL8264', 'Lopac0_000583', 'Oprea1_509923', 'BSPBio_000130', 'BSPBio_002096', 'HALOPERIDOL [WHO-DD]', 'HALOPERIDOL [WHO-IP]', 'KBioGR_000980', 'KBioGR_002390', 'KBioSS_001341', 'KBioSS_002395', 'MLS001146904', 'BIDD:GT0128', 'DivK1c_000654', 'SPECTRUM1500325', 'SPBio_001236', 'SPBio_002069', 'McM-JR-1625', 'BPBio1_000144', 'BPBio1_001231', 'Haloperidol (JP17/USP/INN)', 'BDBM21398', 'Haloperidol, 1mg/ml in Methanol', 'HMS502A16', 'KBio1_000654', 'KBio2_001341', 'KBio2_002390', 'KBio2_003909', 'KBio2_004958', 'KBio2_006477', 'KBio2_007526', 'KBio3_001316', 'KBio3_002869', 'LNEPOXFFQSENCJ-UHFFFAOYSA-', 'HALOPERIDOL [ORANGE BOOK]', 'N05AD01', 'cMAP_000037', 'Haloperidol for system suitability', 'NINDS_000654', 'AC250', 'Haloperidol for peak identification', 'HMS1568G12', 'HMS1920D03', 'HMS2089M15', 'HMS2091J09', 'HMS2095G12', 'HMS2234P08', 'HMS3261F08', 'HMS3370H11', 'HMS3657I13', 'HMS3712G12', 'Pharmakon1600-01500325', 'BCP33202', 'CHA71659', 'Haloperidol 1.0 mg/ml in Methanol', 'STR04750', 'Tox21_110162', 'Tox21_300475', 'Tox21_500583', 'CCG-36042', 'CCG-39111', 'HALOPERIDOLUM [WHO-IP LATIN]', 'NSC757054', 'STL417208', 'AKOS000280660', 'Samarium(III) acetylacetonate xhydrate', 'Tox21_110162_1', 'AT13670', 'CS-1971', 'DB00502', 'LP00583', 'NSC-757054', 'SDCCGSBI-0050565.P005', 'IDI1_000654', 'MRF-0000027', 'QTL1_000042', 'WLN: T6NTJ A3VR DF& DQ DR DG', 'NCGC00015500-01', 'NCGC00015500-02', 'NCGC00015500-03', 'NCGC00015500-04', 'NCGC00015500-05', 'NCGC00015500-06', 'NCGC00015500-07', 'NCGC00015500-08', 'NCGC00015500-09', 'NCGC00015500-11', 'NCGC00015500-12', 'NCGC00015500-13', 'NCGC00015500-14', 'NCGC00015500-15', 'NCGC00015500-16', 'NCGC00015500-17', 'NCGC00015500-19', 'NCGC00015500-24', 'NCGC00015500-32', 'NCGC00016234-01', 'NCGC00023875-02', 'NCGC00023875-04', 'NCGC00023875-05', 'NCGC00023875-06', 'NCGC00023875-07', 'NCGC00023875-08', 'NCGC00023875-09', 'NCGC00254503-01', 'NCGC00261268-01', 'AC-19691', 'BH166165', 'HY-14538', 'SY052276', 'SBI-0050565.P004', 'Haloperidol decanoate impurity, haloperidol-', 'SC 170973', 'AB00052008', 'EU-0100583', 'H0912', 'NS00010402', 'S1920', 'SW196557-4', 'C01814', 'D00136', 'VU0239704-10', 'AB00052008-21', 'AB00052008-22', 'AB00052008_23', 'AB00052008_24', 'A899749', 'L000288', 'Q251347', 'SR-01000003076-2', 'SR-01000003076-8', 'W-105791', 'BRD-K67783091-001-04-8', 'BRD-K67783091-001-05-5', 'BRD-K67783091-003-03-6', 'HALOPERIDOL DECANOATE IMPURITY G [EP IMPURITY]', 'SR-01000003076-11', 'Z1590789254', 'Haloperidol, European Pharmacopoeia (EP) Reference Standard', '.gamma.-[4-(p-Chlorphenyl)-4-hydroxpiperidino]-p-fluorbutyrophenone', 'HALOPERIDOL DECANOATE IMPURITY, HALOPERIDOL- [USP IMPURITY]', 'Haloperidol, United States Pharmacopeia (USP) Reference Standard', '.gamma.-(4-(p-Chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone', ""4-(4-HYDROXY-4'-CHLORO-4-PHENYLPIPERIDINO)-4'-FLUORBUTYROPHENONE"", 'Haloperidol, Pharmaceutical Secondary Standard; Certified Reference Material', '4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl) -1-butanone', 'Haloperidol for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Haloperidol for system suitability, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2', 'Poly[2-methoxy-5-(3 inverted exclamation marka,7 inverted exclamation marka-dimethyloctyloxy)-1,4-phenylenevinylene]', 'Haloperidol-[Chlorophenyl-d4]', 'FT-0669100', 'FT-0669101', 'FT-0697842', 'haloperidol', 'Haloperidol', '52-86-8']"	375.140135	4.316180000000004	positive	mcebio	pluskal_mce_1D3_E21_id
QFJCIRLUMZQUOT-HPLJOQBZSA-N	QFJCIRLUMZQUOT	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	(-)-Rapamycin	['(-)-Rapamycin', '53123-88-9', 'AY 22989', 'AY-22989', 'I 2190A', 'I-2190A', 'I2190A', 'NSC 226080', 'RAPA', 'Rapammune', 'Rapamune', 'Rapamycin', 'SIIA 9268A', 'Sirolimus', 'Wy 090217', 'rapalimus', 'Supralimus', 'WY-090217', 'Rapamycin (Sirolimus)', 'HYFTOR', 'sirolimusum', 'Cypher', 'Antibiotic AY 22989', 'Rapamycin (GMP)', 'FYARRO', 'CCRIS 9024', 'CHEBI:9168', 'SILA 9268A', 'W36ZG6FT64', 'HSDB 7284', 'L04AA10', 'Npc-12g', 'SM-88 COMPONENT SIROLIMUS', 'DE-109', 'NSC-226080', 'UNII-W36ZG6FT64', 'DTXSID5023582', 'MFCD00867594', 'Rapamycin Immunosuppressant Drug', 'NAB-RAPAMYCIN COMPONENT RAPAMYCIN', 'SIROLIMUS (MART.)', 'SIROLIMUS [MART.]', 'EC 610-965-5', 'SIROLIMUS (USP-RS)', 'SIROLIMUS [USP-RS]', 'NSC226080', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', 'EVEROLIMUS IMPURITY A (EP IMPURITY)', 'EVEROLIMUS IMPURITY A [EP IMPURITY]', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', 'DTXCID503582', 'Perceiva', '1fkb', '1pbk', 'NCGC00021305-05', 'Rapamycin/Sirolimus', 'LCP-Siro', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-((2S)-1-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)propan-2-yl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.0(4,9))hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-((2R)-1-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)propan-2-yl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido(2,1-c)(1,4)oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-(methyloxy)cyclohexyl]-1-methylethyl}-6,8,12,14,20,26-hexamethyl-10,21-bis(methyloxy)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(6H,31H)-pentone', 'RAP', 'RPM', 'S1039', 'Rapamycin (>85%)', 'SIROLIMUS [INN]', 'SIROLIMUS [JAN]', 'RAPAMYCIN [MI]', 'Human Blood - Sirolimus', 'SIROLIMUS [HSDB]', 'SIROLIMUS [USAN]', 'SIROLIMUS [VANDF]', 'BiomolKI2_000084', 'SCHEMBL3463', 'SIROLIMUS [WHO-DD]', 'Rapamycin,Sirolimus,Rapamune', 'BIDD:PXR0165', 'SIROLIMUS [EMA EPAR]', '23,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine', 'MLS006010168', 'Sirolimus [USAN:INN:BAN]', 'GTPL6031', 'SIROLIMUS [ORANGE BOOK]', 'BDBM36609', 'MS-R001', 'S01XA23', 'QFJCIRLUMZQUOT-HPLJOQBZSA-N', 'HMS2089A21', 'HMS3403F11', 'HMS3884C03', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', '(9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', 'EX-A1044', 'AC-722', 'BDBM50064359', 'HY-10219G', 'AKOS015850976', 'AKOS015961618', 'CCG-100684', 'CS-0063', 'DB00877', 'NSC-2260804', 'NCGC00021305-06', 'NCGC00021305-07', 'Rapamycin from Streptomyces hygroscopicus', 'AS-11687', 'HY-10219', 'SMR004701276', 'Fyarro (sirolimus albumin-bound particles)', 'UNM-0000358684', 'A-275', 'CS-0626126', 'R0097', 'Rapamycin, VETRANAL(TM), analytical standard', 'M02444', 'Q32089', 'Q-201659', 'BRD-K84937637-001-04-0', 'BRD-K84937637-001-06-5', 'BRD-K89626439-001-01-0', 'Z2568665260', 'Rapamycin from Streptomyces hygroscopicus, >=95% (HPLC), powder', 'Rapamycin from Streptomyces hygroscopicus, Vetec(TM) reagent grade, >=95%', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', '(3 S ,6 R ,7 E ,9 R ,10 R ,12 R ,14 S ,15 E ,17 E , 19 E ,21 S ,23 S ,26 R ,27 R ,34a S )-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34, 34a-hexadecahydro-9,27-dihydroxy-3-', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34 aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hex adecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydro xy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy- 6,8,12,14,20,26-hexamethyl-23,27-ep', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-4,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-heptadecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-223,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(6H,31H)-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-ep', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-(methyloxy)cyclohexyl]-1-methylethyl}-6,8,12,14,20,26-hexamethyl-10,21-bis(methyloxy)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', '1,18-Dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-ethyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-aza-tricyclo[30.3.1.0*4,9*]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone (Rapamycin)', '9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,2', 'RAPA, Rapamune, Sirolimus, RPM', 'STL570275', '24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypy', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,', 'Sirolimus; AY-22989', '(-)-Rapamycin', 'Rapamycin', '53123-88-9']	913.555142	6.180600000000006	both	mcebio	pluskal_mce_1D3_E21_id
DXBHDBLZPXQALN-XAMCCFCMSA-N	DXBHDBLZPXQALN	COC1OC(CO)C2OC(C)(C)OC12	CO[C@H]1O[C@@H](CO)[C@@H]2OC(C)(C)O[C@H]12	methyl 2,3-o-isopropylidene-beta-l-ribofuranoside	['methyl 2,3-o-isopropylidene-beta-l-ribofuranoside', '20672-63-3', 'Methyl 2,3-O-Isopropylidene-|A-L-ribofuranoside', 'SCHEMBL7151269', 'AKOS040757235', 'HY-113949A', 'MS-23105', 'PD156952', 'CS-0134234', 'G17448', 'Methyl 2,3-O-Isopropylidene-??-L-ribofuranoside', '[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol', 'Methyl 2,3-O-Isopropylidene-β-L-ribofuranoside', 'methyl 2,3-o-isopropylidene-beta-l-ribofuranoside', 'Methyl 2,3-O-Isopropylidene-β-L-ribofuranoside', '20672-63-3']	204.099774	-0.1299000000000005	missing	mcebio	pluskal_mce_1D3_E21_id
OYQNORRYAWXDHW-UHFFFAOYSA-N	OYQNORRYAWXDHW	CCN(CC)c1cc2c(cc1C)cc(-c1nc3ccccc3o1)c(=O)o2	CCN(CC)c1cc2c(cc1C)cc(-c1nc3ccccc3o1)c(=O)o2	EMI56	['EMI56', '2414374-41-5', '3-(1,3-Benzoxazol-2-yl)-7-(diethylamino)-6-methylchromen-2-one', '2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-7-(diethylamino)-6-methyl-', 'AKOS040754921', 'MS-25367', 'HY-131067', 'CS-0128110', 'G17592', 'EMI56', 'EMI56', '2414374-41-5']	348.147392	3.983530000000004	positive	mcebio	pluskal_mce_1D3_E21_id
CMCWWLVWPDLCRM-UHFFFAOYSA-N	CMCWWLVWPDLCRM	O=C1CCN(c2ccccc2)N1	O=C1CCN(c2ccccc2)N1	Phenidone	['Phenidone', '92-43-3', '1-phenylpyrazolidin-3-one', '1-PHENYL-3-PYRAZOLIDINONE', '1-Phenyl-3-pyrazolidone', 'Fenidon', '3-Pyrazolidinone, 1-phenyl-', 'Pyrazolidinone, 1-phenyl-', '1-Phenyl-3-oxopyrazolidine', '2-Pyrazolin-3-ol, 1-phenyl-', '1-P-3-P', '1-Phenyl-pyrazolidin-3-one', '1-Phenylpyrazolid-3-one', 'MFCD00003094', 'CHEMBL7660', '1-phenyl-4,5-dihydro-1H-pyrazol-3-ol', 'MLS002639322', 'DTXSID1049433', 'H0U5612P6K', 'NSC-30306', 'CCRIS 3624', 'EINECS 202-155-1', 'UNII-H0U5612P6K', 'Phenidone A (1-Phenyl-3-pyrazolidinone)', 'WLN: T5NMVTJ AR', 'N-phenylpyrazolidin-3-one', 'ChemDiv3_006595', 'TimTec1_001225', 'Oprea1_428400', 'SCHEMBL235192', 'SCHEMBL9670254', 'DTXCID0029393', 'SCHEMBL10371905', '1-Phenyl-3-pyrazolidinone, 97%', 'HMS1491L17', 'HMS1537H15', 'HMS3091P11', 'HMS3886E10', 'NSC30306', 'Tox21_202877', 'BDBM50009004', 's5520', 'STK084358', 'STK741678', 'AKOS000119161', 'AKOS003264132', '(phenidone)1-Phenyl-pyrazolidin-3-one', '1-Phenyl-pyrazolidin-3-one(Phenidone)', 'CCG-207926', 'CS-W010860', 'FS-4504', 'HY-W010144', 'SDCCGMLS-0064787.P001', 'CAS-92-43-3', 'IDI1_024505', '1-PHENYL-3-PYRAZOLIDINONE [MI]', '1-Phenyl-pyrazolidin-3-one (Phenidone)', 'NCGC00174656-01', 'NCGC00260423-01', 'SMR001548767', 'SY048400', 'DB-057302', 'NS00019857', 'P0153', 'EN300-19052', 'D78316', 'SR-01000516084', 'Q-200133', 'Q3297749', 'SR-01000516084-1', 'F0905-7615', 'Z104472448', '14776-33-1', 'InChI=1/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12', 'Phenidone A', '1-phenyl pyrazolidine-3-one', 'ALBB-010492', '1-phenyltetrahydro-3H-pyrazol-3-one', 'FT-0608244', 'Phenidone', 'Phenidone', '92-43-3']	162.079313	0.54729	missing	mcebio	pluskal_mce_1D3_E22_id
FMGSKLZLMKYGDP-USOAJAOKSA-N	FMGSKLZLMKYGDP	CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O	C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	Dehydroepiandrosterone	['Dehydroepiandrosterone', 'DHEA', 'PRASTERONE', '53-43-0', 'Dehydroisoandrosterone', 'Androstenolone', 'trans-Dehydroandrosterone', 'Psicosterone', 'Diandrone', 'Diandron', '3beta-hydroxyandrost-5-en-17-one', 'Prestara', '17-Hormoforin', '17-Chetovis', 'Andrestenol', 'Intrarosa', '5-Dehydroepiandrosterone', 'Siscelar plus', '3-beta-Hydroxy-5-androsten-17-one', 'Dehydro-epi-androsterone', '5,6-Didehydroisoandrosterone', 'Prasterona', 'Prasteronum', 'Vaginorm', '(+)-Dehydroisoandrosterone', '5,6-Dehydroisoandrosterone', 'Caswell No. 051F', 'dehydroepiandrosterone (dhea)', 'Epiandrosterone, 5-dehydro-', '5,6-Dehydroisoandrostorone', 'Biolaif', 'CCRIS 3277', '3beta-hydroxy-5-androsten-17-one', '(3-beta)-3-Hydroxyandrost-5-en-17-one', 'EM-760', 'GL 701', 'Astenile', 'Deandros', '5-Androsten-3beta-ol-17-one', 'EPA Pesticide Chemical Code 126510', 'Androst-5-en-17-one, 3-hydroxy-, (3beta)-', 'Prasteronum [INN-Latin]', 'Prasterona [INN-Spanish]', 'DEHYDROISOANDOSTERONE', 'NSC 9896', 'NSC-9896', 'EINECS 200-175-5', 'UNII-459AG36T1B', 'BRN 2058110', 'Androst-5-en-17-one, 3-beta-hydroxy-', 'DTXSID4020379', 'CHEBI:28689', 'dehydroepiandrostenedione', 'NSC9896', '459AG36T1B', '3-beta-hydroxyandrost-5-en-17-one', 'Androst-5-en-17-one, 3-hydroxy-, (3.beta.)-', 'Androst-5-en-17-one, 3beta-hydroxy-', '(3beta)-3-hydroxyandrost-5-en-17-one', 'CHEMBL90593', 'DTXCID40379', 'D5-Androsten-3beta-ol-17-one', 'Androst-5-ene-3beta-ol-17-one', 'EC 200-175-5', 'Androst-5-en-17-one, 3-hydroxy-, (3-beta)-', '4-08-00-00994 (Beilstein Handbook Reference)', '3beta-Hydroxy-D5-androsten-17-one', '(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one', 'Dehydro Epiandrosterone', 'Prasteronum (INN-Latin)', 'Prasterona (INN-Spanish)', 'PRASTERONE (MART.)', 'PRASTERONE [MART.]', '(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-3,4,7,8,9,10,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one', 'AND', 'Prasterone [INN]', 'Fidelin', 'CAS-53-43-0', 'SMR000059075', 'Androst-5-en-17-one, 3.beta.-hydroxy-', 'SR-01000075815', 'Prasterone [USAN:INN]', '5-Androsten-3.beta.-ol-17-one', 'Anastar', 'Inflabloc', 'Aslera', 'Fidelin T', 'Androst-5-en-17-one, 3-hydroxy-, (3b)-', 'DHEA; Prasterone', 'GL701', 'NCGC00093802-04', 'NCGC00093802-06', 'dehydroepiandosterone', 'Biolaif (TN)', '5 Androsten 3 beta hydroxy 17 one', '5-Androsten-3-beta-hydroxy-17-one', '5-dehydro-Epiandrosterone', 'Prasterone (USAN/INN)', 'trans-de-hydroandrosterone', 'PRASTERONE [INCI]', 'PRASTERONE [USAN]', 'bmse000665', 'Androsten-3beta-ol-17-one', 'PRASTERONE [WHO-DD]', 'BIDD:PXR0080', 'Lopac0_000368', 'SCHEMBL24156', 'MLS001066350', 'MLS001333231', 'MLS001333232', 'MLS001424274', '5-Androsten-3B-ol-17-one', 'D5-Androsten-3b-ol-17-one', 'GTPL2370', 'Androst-5-ene-3b-ol-17-one', 'PRASTERONE [ORANGE BOOK]', '3b-Hydroxyandrost-5-en-17-one', '5-Androsten-3-beta-ol-17-one', 'BCPE00002', 'A14AA07', 'G03XX01', '3b-Hydroxy-D5-androsten-17-one', '3beta-Hyroxyandrost-5-en-17-one', 'BCPP000260', 'DEHYDROEPIANDROSTERONE [MI]', 'EL-10', 'HMS2052P11', 'HMS2090C04', 'HMS2232K11', 'IM 28', 'trans-Dehydroandrosterone, >=99%', '3-beta-hydroxy-5-androsten-17-on', 'AMY25708', 'BCP02453', 'IPL-1001', '3beta-hydroxy-androst-5-en-17-one', '3beta-Hydroxyandrost-5-ene-17-one', 'Tox21_111222', 'Tox21_201996', 'Tox21_302761', 'BDBM50223368', 'CMC_13435', 'Delta5-androsten-3-beta-ol-17-one', 'DL-373', 'GL-701', 'LMST02020021', 'MFCD00003613', 'PB-007', 's2604', 'DEHYDROEPIANDROSTERONE [VANDF]', '3.beta.-Hydroxyandrost-5-en-17-one', '5-Androsten-3beta-ol-17-one; DHEA', 'AKOS007930299', 'AKOS015951378', 'Tox21_111222_1', 'BCP9000602', 'CCG-101190', 'CS-1667', 'DB01708', 'FD12003', 'GS-0906', 'IP-1001', 'NC00440', 'SH-K-04828', 'NCGC00093802-09', 'NCGC00256412-01', 'NCGC00259545-01', '(1S,5S,11S,15S,2R,10R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15> ]heptadec-7-en-14-one', '(3beta)-3-Hydroxyandrost-5-ene-17-one', 'AC-28716', 'HY-14650', 'NCI60_042215', 'Prasterone (DHEA; Dehydroepiandrosterone)', '(3beta)-3-hydroxy-Androst-5-en-17-one', 'D0044', 'EU-0100368', 'NS00000508', 'Androst-5-en-17-one, 3beta-hydroxy- (8CI)', 'C01227', 'D 4000', 'D-0340', 'D08409', '(3alpha,8alpha)-3-hydroxyandrost-5-en-17-one', 'AB00375810-06', 'AB00375810_09', 'Dehydroepiandrosterone (DHEA), 1mg/ml in Methanol', 'Q408376', 'SR-01000075815-1', 'SR-01000075815-4', 'BRD-K41256143-001-12-7', 'Dehydro Epiandrosterone (1.0 mg/mL in Acetonitrile)', '(3beta,16alpha)-3,16-dihydroxy-androst-5-en-17-one', 'Androst-5-en-17-one, 3-hydroxy-, (3beta)- (9CI)', '1A9D2040-240C-427D-ADE4-0CB700B785CB', 'Prasterone (DHEA; Dehydroepiandrosterone) 1.0 mg/ml in Acetonitrile', '(1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one', '(3S,8R,10R,13S)-3-Hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-cyclopenta[a]phenanthren-17-one', '105597-37-3', 'ACT02646', 'Prasterone; Dehydroisoandrosterone; Dehydroepiandrosterone', 'Dehydroepiandrosterone', 'DHEA', '53-43-0']	288.20893	3.879200000000004	missing	mcebio	pluskal_mce_1D3_E22_id
ZDNURMVOKAERHZ-UHFFFAOYSA-N	ZDNURMVOKAERHZ	COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1	COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1	JNJ-10198409	['JNJ-10198409', '627518-40-5', 'N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-3-amine', 'PDGFR Tyrosine Kinase Inhibitor IV', 'PDGF Receptor Tyrosine Kinase Inhibitor IV', '627512-69-0', 'JNJ 10198409', '3-Fluoro-N-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenylamine', 'CHEMBL120077', 'N-(3-fluorophenyl)-1,4-dihydro-6,7-dimethoxy-indeno[1,2-c]pyrazol-3-amine', 'N-(3-fluorophenyl)-6,7-dimethoxy-1H,4H-indeno[1,2-c]pyrazol-3-amine', 'jnj10198409', 'ZDNURMVOKAERHZ-UHFFFAOYSA-N', 'GTPL6020', 'SCHEMBL3088170', 'DTXSID70430890', 'HMS3229I11', 'HMS3650O03', 'HMS3674K21', 'BCP08276', 'CAB51840', 'EX-A3478', 'BDBM50179207', 'AKOS030525202', 'CCG-206773', 'CS-W011982', 'HY-W011266', 'RWJ-540973', 'NCGC00343986-02', 'AC-36406', 'BJ163192', 'MS-24852', 'NS00116413', 'F85614', 'JNJ-10198409, >=98% (HPLC), solid', 'SR-01000946814', 'SR-01000946814-1', 'Q27088285', 'N-(3-fluorophenyl)-2,4-dihydro-6,7-dimethoxyindeno[1,2-c]pyrazol-3-amine', 'N-(3-Fluorophenyl)-6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-amine', '(3-Fluoro-phenyl)-(6,7-dimethoxy-2,4-dihydro-indeno[1,2-c]pyrazol-3-yl)-amine', '(6,7-Dimethoxy-1,4-dihydro-indeno[1,2-c]pyrazol-3-yl)-(3-fluoro-phenyl)-amine', 'JNJ 10198409;JNJ10198409; RWJ-540973; RWJ 540973; RWJ540973', 'JNJ-?10198409', 'N-(3-Fluorophenyl)-1,4-dihydro-6,7-dimethoxyindeno[1,2-c]pyrazol-3-amine', 'JNJ-10198409', 'JNJ-10198409', '627518-40-5']	325.122655	1.70532	both	mcebio	pluskal_mce_1D3_E22_id
TUNFSRHWOTWDNC-UHFFFAOYSA-N	TUNFSRHWOTWDNC	CCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCC(=O)O	Tetradecanoic acid	['Tetradecanoic acid', 'MYRISTIC ACID', '544-63-8', 'n-Tetradecanoic acid', 'Crodacid', 'n-Tetradecan-1-oic acid', 'n-Tetradecoic acid', '1-Tridecanecarboxylic acid', 'Myristate', 'Hydrofol acid 1495', 'Myristinsaeure', 'Univol U 316S', 'Emery 655', 'tetradecoic acid', 'Hystrene 9014', 'Myristic acid, pure', 'FEMA No. 2764', 'Myristic acid (natural)', 'acide tetradecanoique', 'n-Myristic acid', 'NSC 5028', 'CCRIS 4724', 'HSDB 5686', 'Philacid 1400', 'C14:0', 'Prifac 2942', 'CH3-[CH2]12-COOH', 'CHEBI:28875', 'AI3-15381', 'NSC-5028', '1-tetradecanecarboxylic acid', 'EINECS 208-875-2', 'PHILACID-1400', 'UNII-0I3V7S25AW', 'PRIFRAC-2942', 'BRN 0508624', '0I3V7S25AW', 'DTXSID6021666', 'Edenor C 14', 'Acid, Myristic', 'MyristicAcid-13C14', 'CHEMBL111077', 'DTXCID501666', 'MYRISTIC-14-13C ACID', 'NSC5028', '4-02-00-01126 (Beilstein Handbook Reference)', 'MFCD00002744', 'FA 14:0', 'n-tetradecan-1-oate', 'MYRISTIC ACID (II)', 'MYRISTIC ACID [II]', '32112-52-0', 'MYRISTIC ACID (MART.)', 'MYRISTIC ACID [MART.]', 'MYRISTIC ACID (USP-RS)', 'MYRISTIC ACID [USP-RS]', 'CH3-(CH2)12-COOH', 'CAS-544-63-8', 'Acid, Tetradecanoic', 'Myristic acid [NF]', '62217-70-3', 'myristoate', 'myristoic acid', 'n-Tetradecanoate', 'Tetradecanoicacid', '3usx', 'Myristic acid pure', 'fatty acid 14:0', 'Hystrene 9514', 'TETRADECANSAEURE', '1-Tridecanecarboxylate', 'ACIDO MYNISTICO', 'MAGNESIUMARSENATE', 'Myristic acid, 95%', 'Myristic acid, natural', 'tridecanecarboxylic acid', 'Myristic acid (8CI)', 'Myristic Acid, Reagent', '3v2n', '3w9k', 'Myristic acid, puriss.', 'Univol U 3165', 'Myristic acid, ?99%', 'Tetradecanoic acid (9CI)', 'bmse000737', 'Epitope ID:176772', 'MYRISTIC ACID [MI]', 'SCHEMBL6374', 'MYRISTIC ACID [FCC]', 'MYRISTIC ACID [FHFI]', 'MYRISTIC ACID [HSDB]', 'MYRISTIC ACID [INCI]', 'MLS002152942', 'WLN: QV13', 'Tetradecanoic (Myristic) acid', 'GTPL2806', 'NAA 104', 'NAA 142', 'IS_D27-TETRADECANOIC ACID', 'HMS3039E15', 'HMS3648O20', 'Myristic acid, analytical standard', 'HY-N2041', 'EINECS 250-924-5', 'Myristic acid, >=98.0% (GC)', 'Tox21_201852', 'Tox21_302781', 'BDBM50147581', 'LMFA01010014', 's5617', 'Myristic acid, >=95%, FCC, FG', 'Myristic acid, Sigma Grade, >=99%', 'AKOS009156714', 'CCG-266785', 'DB08231', 'DS-3833', 'NSC 122834', 'NCGC00091068-01', 'NCGC00091068-02', 'NCGC00091068-03', 'NCGC00256547-01', 'NCGC00259401-01', 'AC-34674', 'BP-27915', 'SMR001224536', 'CS-0018531', 'FT-0602832', 'FT-0770860', 'M0476', 'NS00010444', 'EN300-78099', 'C06424', 'Myristic acid, Vetec(TM) reagent grade, 98%', 'Q422658', 'SR-01000854525', 'MYRISTIC ACID (CONSTITUENT OF SAW PALMETTO)', 'SR-01000854525-3', 'W-109088', 'F8889-5016', 'Z1954802504', 'EDAE4876-C383-4AD4-A419-10C0550931DB', 'MYRISTIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Myristic acid, United States Pharmacopeia (USP) Reference Standard', 'Tetradecanoic acid; 1-Tridecanecarboxylic acid; n-Tetradecanoic acid', 'Myristic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Tetradecanoate', 'Myristic Acid Flake', 'Myristic Acid 655', 'Myristic acid-[14-13C]', 'STL185697', 'Tetradecanoic acid', 'Myristic acid', '544-63-8']	228.20893	4.772100000000004	missing	mcebio	pluskal_mce_1D3_E22_id
FNIRVWPHRMMRQI-PGOMJGFXSA-N	FNIRVWPHRMMRQI	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	Notoginsenoside R2	['Notoginsenoside R2', '80418-25-3', '20(S)-Notoginsenoside R2', 'Ginsenoside Ng-R2', '(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol', 'CHEMBL3357162', 'CHEBI:176314', 'DTXSID701316154', 'HY-N0909', 'AKOS030526905', 'MS-31396', '(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5S,5AR,7S,9AR,9BR,11R,11AR)-7,11-DIHYDROXY-1-[(2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-3A,3B,6,6,9A-PENTAMETHYL-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-5-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXANE-3,4,5-TRIOL', '20(S)-Notoginsenoside R2;Ginsenoside Ng-R2', '20(S)-Notoginsenoside R2; Ginsenoside Ng-R2', 'Notoginsenoside R2', 'Notoginsenoside R2', '80418-25-3']	770.481642	1.758900000000002	both	mcebio	pluskal_mce_1D3_E22_id
PYMYPHUHKUWMLA-VAYJURFESA-N	PYMYPHUHKUWMLA	O=CC(O)C(O)C(O)CO	O=C[C@H](O)[C@@H](O)[C@@H](O)CO	5328-37-0	['5328-37-0', 'L-(+)-Arabinose', 'DL-Arabinose', '(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal', 'aldehydo-L-arabinose', 'Pectinose', 'Arabinose, L-', '147-81-9', 'aldehydo-L-arabino-pentose', 'B40ROO395Z', 'MFCD00135867', 'C5H10O5', 'MFCD00135866', '(+)-l-arabinose', 'LAI', 'Arabinose, L- (VAN)', 'DL-Arabinose, >=98%', 'L-ARABINOSE [FHFI]', 'SCHEMBL43055', 'L-(+)-Arabinose, 98%', 'L-(+)-Arabinose, 99%', 'L-ARABINOSE [WHO-DD]', 'ARABINOSE L-FORM [MI]', 'DL-arabinose (ring open form)', 'CHEBI:6182', 'L-(+)-Arabinose, >=99%', 's6346', 'AKOS015855460', 'AM83956', 'CS-W016327', 'HY-W015611', 'DS-14408', 'A0515', 'L-(+)-Arabinose, >=99%, natural sourced', 'NS00022309', 'D70643', 'EN300-135947', 'A904658', 'Q407373', 'J-501268', 'L-(+)-Arabinose, Vetec(TM) reagent grade, >=99%', 'Z1201619244', 'Arabinose, United States Pharmacopeia (USP) Reference Standard', 'C3F1CF54-01B2-4074-8662-3D37342C79F7', 'L-(+)-Arabinose, BioUltra, >=99.5% (sum of enantiomers, HPLC)', 'Pectin sugar', 'FEMA No. 3255', 'Arabinose,l', 'UNII-B40ROO395Z', 'NSC-1941', '(+)-arabinose', 'EINECS 226-214-6', 'AI3-52209', 'ARABINOPYRANOSE, L-', 'DTXSID9039733', 'WURCS=2.0/1,1,0/[o211h]/1/', '5328-37-0', 'L-(+)-Arabinose', '5328-37-0']	150.052823	-2.7397000000000005	negative	mcebio	pluskal_mce_1D3_E22_id
QAGYKUNXZHXKMR-UHFFFAOYSA-N	QAGYKUNXZHXKMR	Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O	Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O	CHEMBL365442	['CHEMBL365442', 'SCHEMBL1176337', 'DTXSID50861426', 'CHEBI:181991', 'HMS3370C15', 'AKOS040759256', 'N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', 'DB-043442', 'N-tert-Butyl-2-[2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide', 'N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', 'AG1341', 'FT-0631187', '159989-65-8', 'Nelfinavir (Mesylate)', 'HMS3393N05', 'BCP21142', 'HY-15287A', 'CS-0923', 'FT-0631188', 'AG 1343 Mesylate;AG-1343; AG 1343', 'AG 1343 Mesylate', 'CHEMBL365442', 'Nelfinavir (Mesylate)', '159989-65-8']	567.313078	4.067780000000004	both	mcebio	pluskal_mce_1D3_E22_id
VWXRQYYUEIYXCZ-AVTFEHRISA-N	VWXRQYYUEIYXCZ	CCOc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC2=O)cc1	CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1	90779-69-4	['90779-69-4', '1-({(4r,7s,13s,16r)-7-(2-amino-2-oxoethyl)-13-[(2s)-butan-2-yl]-16-(4-ethoxybenzyl)-10-[(1r)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-l-prolyl-l-ornithylglycinamide', 'Atosiban (USAN/INN)', 'CHEMBL378642', 'SCHEMBL1648581', 'VWXRQYYUEIYXCZ-AVTFEHRISA-N', 'AMY25373', 'HY-17572', 'NS00004044', 'D03008', 'Q421322', '914453-95-5', 'Atosiban (acetate)', 'Atosiban acetate', 'acetic acid;(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', 'Antocile Acetate', 'Tractocile (TN)', 'DTXSID60238569', 'HY-17572A', 'CS-0086333', 'D07475', 'RW22164 (acetate); RWJ22164 (acetate)', '90779-69-4', 'Atosiban (acetate)', '914453-95-5']	993.441209	-3.561720000000016	positive	mcebio	pluskal_mce_1D3_E22_id
NVHPXYIRNJFKTE-HAGHYFMRSA-N	NVHPXYIRNJFKTE	NCCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O	NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O	Cyclo(-RGDfK)	['Cyclo(-RGDfK)', '161552-03-0', 'Cyclo (-RGDfK)', '2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid', 'CHEMBL2332367', 'cyclo(Arg-Gly-Asp-D-Phe-Lys)', 'cyclo-(Arg-Gly-Asp-D-Phe-Lys)', 'cyclo(Arg-Gly-Asp-DPhe-Lys)', 'cyclo[Arg-Gly-Asp-d-Phe-Lys]', 'cyclo-[Arg-Gly-Asp-d-Phe-Lys]', '2-((2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid', 'Cyclo(RGDfK)', 'cyclo-rgdfk', 'Cyclo(-Arg-Gly-Asp-D-Phe-Lys)', 'cyclo(-RGDfK)?', 'SCHEMBL7743533', 'SCHEMBL17364341', 'DTXSID30436575', 'NVHPXYIRNJFKTE-HAGHYFMRSA-N', 'EX-A4060', 'HY-P0023', 'BDBM50429459', 'AKOS030526608', 'CS-4203', 'MS-30644', 'A918886', 'Cyclo(Arg-Gly-Asp-D-Phe-Lys-)', 'Cyclo(-RGDfK)', 'Cyclo(-RGDfK)', '161552-03-0']	603.312895	-3.099309999999999	both	mcebio	pluskal_mce_1D3_E22_id
NXFQHRVNIOXGAQ-YCRREMRBSA-N	NXFQHRVNIOXGAQ	O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	nitrofurantoin	['nitrofurantoin', '67-20-9', 'Macrodantin', 'Furadantin', '5-Nitrofurantoin', 'Furadantine', 'Furadantoin', 'Furadonine', 'Furadontin', 'Nifurantin', 'Furalan', 'Nitrofuradantin', 'Nitrofurantoine', 'Berkfurin', 'Chemiofuran', 'Furachel', 'Furadoine', 'Furadonin', 'Furantoin', 'Furatoin', 'Furobactina', 'Novofuran', 'Orafuran', 'Parfuran', 'Trantoin', 'Urantoin', 'Urofurin', 'Welfurin', 'Zoofurin', 'Cyantin', 'Cystit', 'Furina', 'Ituran', 'Nitoin', 'Urizept', 'Urodin', 'Urolong', 'Furadantine mc', 'Uro-Tablinen', 'Fur-ren', 'Nitrofurantoina', 'Benkfuran', 'Dantafur', 'Furadoninum', 'Furaloid', 'Macrobid', 'Macrofuran', 'Nierofu', 'Nitrex', 'Nitrofurantoinum', 'Fua Med', 'Cistofuran', 'Macrodantina', 'Macrofurin', 'N-Toin', 'Nifuretten', 'Alfuran', 'Berkfuran', 'Ceduran', 'Furabid', 'Furedan', 'Gerofuran', 'Phenurin', 'Siraliden', 'Uerineks', 'Urofuran', 'Urolisa', 'Macpac', 'PiyEloseptyl', 'Usaf ea-2', 'Furadantina MC', 'Furadantine-MC', 'Furophen T', 'Nitrofur-C', 'Ro-Antoin', 'Furadantin Retard', 'Uro-Selz', '1-(5-Nitro-2-furfurylideneamino)hydantoin', 'N-(5-Nitrofurfurylidene)-1-aminohydantoin', '1-((5-Nitrofurfurylidene)amino)hydantoin', '1-[(5-Nitrofurfurylidene)amino]hydantoin', 'N-(5-Nitro-2-furfurylidene)-1-aminohydantoin', '1-(5-Nitro-2-furfurylidenamino)hydantoin', 'NITROFURANTOIN, MACROCRYSTALLINE', 'Nitrofurantoin anhydrous', 'NCI-C55196', 'NSC 2107', 'Nitrofurantoine [INN-French]', 'Nitrofurantoinum [INN-Latin]', 'NSC 44150', 'CCRIS 1192', 'N-(5-Nitro-2-furfurylideno)-1-aminohydantoina', 'HSDB 3135', 'Nitrofurantoin macrocrystal', 'NSC-2107', 'EINECS 200-646-5', 'Nitrofurantoin, macrocrystals', 'NITROFURANTOIN MACROCRYSTALLINE', 'UNII-927AH8112L', 'CHEBI:71415', 'AI3-26388', 'Hydantoin, 1-((5-nitrofurfurylidene)amino)-', 'Nitrofurantoinum anhydrous', 'NSC-44150', '1-(((5-Nitrofuran-2-yl)methylene)amino)imidazolidine-2,4-dione', 'Nitrofurantoin Macrocrystals', '927AH8112L', '2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-', 'DTXCID90972', 'MLS000028500', 'DTXSID7020972', '1-[[(5-Nitro-2-furanyl)methylene]amino]-2,4-imidazolidinedione', 'J01XE01', 'NSC2107', '1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione', '2,4-Imidazolidinedione, 1-(((5-nitro-2-furanyl)methylene)amino)-', 'NSC44150', 'Nitrofurantoin [USP:INN:BAN:JAN]', 'MFCD00003224', 'MACROBID COMPONENT NITROFURANTOIN', 'furophen', 'urodil', 'NCGC00091505-01', 'NCGC00091505-07', 'SMR000058271', '1-((5-nitro-2-furanyl)methylene)amino-2,4-imidazolidenedione', 'uro-tablineu', 'NITROFURANTOIN COMPONENT OF MACROBID', '1-(((5-nitro-2-furanyl)methylene)amino)-2,4-imidazolidinedione', 'fua-med', '1-{[(1E)-(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione', 'Nitrofurantoina [DCIT]', 'NITROFURANTOIN (IARC)', 'NITROFURANTOIN [IARC]', '178170-37-1', 'Nitrofurantoine (INN-French)', 'Nitrofurantoinum (INN-Latin)', 'NITROFURANTOIN (MART.)', 'NITROFURANTOIN [MART.]', 'Nitro Macro', 'NITROFURANTION', 'NITROFURANTOIN (USP-RS)', 'NITROFURANTOIN [USP-RS]', 'Furodantin', 'Fuamed', 'Nitrofurantoin (USP:INN:BAN:JAN)', '1-{[(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione', 'NITROFURANTOIN (EP MONOGRAPH)', 'NITROFURANTOIN [EP MONOGRAPH]', 'NITROFURANTOIN (USP MONOGRAPH)', 'NITROFURANTOIN [USP MONOGRAPH]', 'Furadantin (TN)', 'Macrobid (TN)', '1-(((5-Nitrofuran-2-yl)methylene)-amino)imidazolidine-2,4-dione', '1516934-90-9', 'Hydantoin, 1-[(5-nitrofurfurylidene)amino]-', 'SR-05000001681', 'Furantoina', 'Furadoin', '1-(((5-nitro-2-furyl)methylene)amino)imidazolidine-2,4-dione', '1-{[(5-nitro-2-furyl)methylene]amino}imidazolidine-2,4-dione', 'Uvamin', 'N-(5-Nitro-2-furfurylideno)-1-aminohydantoina [Polish]', '1-[[(5-nitrofuran-2-yl)methylene]amino]imidazolidine-2,4-dione', '(E)-1-(((5-Nitrofuran-2-yl)methylene)amino)imidazolidine-2,4-dione', 'Nitrofurantoin (JAN/USP/INN)', 'Furophen T-Caps', 'CAS-67-20-9', 'Prestwick_358', 'Nitrofurantoin Macro', '5-Nitrofurantoindorn', 'ND-3320', 'ND-7248', 'Nitrofurantoin, 97%', 'Prestwick2_000168', 'Prestwick3_000168', 'Spectrum5_001367', 'Nitrofurantoin, crystalline', 'CHEMBL572', 'Nitrofurantion Macrocrystals', 'NITROFURANTOIN [MI]', 'cid_4509', 'NITROFURANTOIN [INN]', 'NITROFURANTOIN [JAN]', 'SCHEMBL29470', 'SCHEMBL29472', 'BSPBio_000035', 'BSPBio_002073', 'NITROFURANTOIN [HSDB]', 'BIDD:GT0181', 'Nitrofurantoin (macrocrystals)', 'NITROFURANTOIN [VANDF]', 'SPECTRUM1500433', 'BPBio1_000039', 'NITROFURANTOIN [WHO-DD]', 'SCHEMBL26698906', 'BDBM57045', 'CHEBI:95222', 'HMS500L06', 'NXFQHRVNIOXGAQ-YCRREMRBSA-N', 'HMS1568B17', 'HMS1920P21', 'HMS2091H16', 'HMS2095B17', 'HMS3712B17', 'Pharmakon1600-01500433', 'NITROFURANTOIN [GREEN BOOK]', '1-[(E)-(5-nitro-2-furyl)methyleneamino]imidazolidine-2,4-dione', 'HY-A0090', 'NITROFURANTOIN [ORANGE BOOK]', 'Tox21_111142', 'Tox21_201924', 'Tox21_300602', '1-{[(E)-(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione', '2,4-Imidazolidenedione, 1-(((5-nitro-2-furanyl)methylene)amino)-', 'CCG-40108', 'NSC757243', 's4536', 'AKOS001678301', 'Tox21_111142_1', 'DB00698', 'NSC-757243', 'IDI1_000224', 'NCGC00091505-03', 'NCGC00091505-04', 'NCGC00091505-05', 'NCGC00091505-06', 'NCGC00091505-08', 'NCGC00091505-09', 'NCGC00091505-10', 'NCGC00254547-01', 'NCGC00259473-01', 'NITROFURANTOIN ANHYDROUS [WHO-IP]', 'LS-13402', '1-((5-nitrofurfurylidene)amino)-hydantoin', 'SBI-0051457.P003', 'AB00513815', 'BB 0310231', 'N0883', 'NITROFURANTOIN MACROCRYSTALLINE [VANDF]', 'C07268', 'D00439', 'AB00052052_03', 'EN300-7466667', 'NITROFURANTOINUM ANHYDROUS [WHO-IP LATIN]', 'A835659', 'EN300-18241497', 'Hydantoin, n-(5-nitro-2-furfurylidene)-1-amino-', 'Nitrofurantoin, VETRANAL(TM), analytical standard', 'Q-201479', 'SR-05000001681-1', 'SR-05000001681-2', 'SR-05000001681-3', 'SR-05000001681-4', 'BRD-K76927775-001-05-0', 'Nitrofurantoin, Antibiotic for Culture Media Use Only', 'Z57152561', 'Hydantoin, 1-[(5-nitrofurfurylidene)amino]- (7CI,8CI)', 'MACROBID COMPONENT NITROFURANTOIN, MACROCRYSTALLINE', 'NITROFURANTOIN, MACROCRYSTALLINE COMPONENT OF MACROBID', '(E)-1-[(5-nitro-2-furyl)methylideneamino]imidazolidine-2,4-dione', '1-([(5-Nitro-2-furyl)methylidene]amino)-2,4-imidazolidinedione #', '1-[(E)-(5-nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione', 'Nitrofurantoin, United States Pharmacopeia (USP) Reference Standard', '1-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]imidazolidine-2,4-dione', 'N-(5-Nitro-2-furfurylidine)-1-aminohydantoin; N-(5-Nitrofurfurylidene)-1aminohydantoin', 'Nitrofurantoin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ivadantin', 'STK009471', 'STL454163', 'A16008', '1-{[(E)-1-(5-nitro-2-furyl)methylidene]amino}-1H-imidazole-2,4(3H,5H)-dione', '4-hydroxy-1-{[(E)-(5-nitrofuran-2-yl)methylidene]amino}-1,5-dihydro-2H-imidazol-2-one', 'nitrofurantoin', 'Nitrofurantoin', '67-20-9']	238.033819	-0.3618200000000002	negative	mcebio	pluskal_mce_1D3_E22_id
CNODHOSDWZLJGA-UHFFFAOYSA-N	CNODHOSDWZLJGA	Clc1cc2c(NCc3cc4c(cc3)OCO4)ncnc2cc1	Clc1cc2c(NCc3cc4c(cc3)OCO4)ncnc2cc1	MBCQ	['MBCQ', '150450-53-6', 'N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine', '4-Quinazolinamine, N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-', 'N-(Benzo[d][1,3]dioxol-5-ylmethyl)-6-chloroquinazolin-4-amine', 'CHEMBL66620', 'N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-quinazolinamine', '4-[[3,4-(methylenedioxy)benzyl]amino]-6-chloroquinazoline', 'CNODHOSDWZLJGA-UHFFFAOYSA-N', 'Bio2_000664', 'UPCMLD-DP008', 'BSPBio_001464', 'KBioGR_000184', 'KBioSS_000184', 'SCHEMBL2458882', '4-((3,4-Methylenedioxybenzyl)amino)-6-chloroquinazoline', 'UPCMLD-DP008:001', 'UPCMLD-DP008:002', 'CHEBI:93134', 'KBio2_000184', 'KBio2_002752', 'KBio2_005320', 'KBio3_000367', 'KBio3_000368', 'DTXSID60425013', 'Bio2_000184', 'HMS1361J06', 'HMS1791J06', 'HMS1989J06', 'HMS3402J06', 'MBCQ, >=98% (HPLC)', 'BDBM50038991', 'AKOS030551286', 'IDI1_033934', 'NCGC00161596-01', 'NCGC00161596-02', 'NCGC00161596-03', 'NCGC00161596-04', 'MS-24595', 'DB-188186', 'HY-114672', 'CS-0063762', 'G12635', 'J-008707', '4-(3,4-methylenedioxybenzyl)amino-6-chloroquinazoline', 'BRD-K64746805-001-02-9', 'Q27164854', 'Benzo[1,3]dioxol-5-ylmethyl-(6-chloro-quinazolin-4-yl)-amine', 'N-(2H-1,3-BENZODIOXOL-5-YLMETHYL)-6-CHLOROQUINAZOLIN-4-AMINE', 'MBCQ', 'MBCQ', '150450-53-6']	313.061804	1.83544	both	mcebio	pluskal_mce_1D3_E23_id
LKJPYSCBVHEWIU-UHFFFAOYSA-N	LKJPYSCBVHEWIU	CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	bicalutamide	"['bicalutamide', '90357-06-5', 'Casodex', 'Cosudex', 'Calutide', 'ICI 176334', 'ICI-176334', 'Bicalutamide (CDX)', 'N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanamide', 'N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide', 'ICI 176,334', 'A0Z3NAU9DP', 'NSC-759816', 'DTXSID2022678', 'C18H14F4N2O4S', 'CHEMBL409', 'ICI176,334-1', 'DTXCID00209197', 'MFCD00869971', 'NSC722665', 'N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide', 'Kalumid', 'BICALUTAMIDE (MART.)', 'BICALUTAMIDE [MART.]', 'Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-', 'BICALUTAMIDE (USP-RS)', 'BICALUTAMIDE [USP-RS]', 'Raffolutil', 'BICALUTAMIDE (EP MONOGRAPH)', 'BICALUTAMIDE (USP IMPURITY)', 'BICALUTAMIDE [EP MONOGRAPH]', 'BICALUTAMIDE [USP IMPURITY]', 'BICALUTAMIDE (USP MONOGRAPH)', 'BICALUTAMIDE [USP MONOGRAPH]', 'PROPANAMIDE, N-(4-CYANO-3-(TRIFLUOROMETHYL)PHENYL)-3-((4-FLUOROPHENYL)SULFONYL)-2-HYDROXY-2-METHYL-, (+/-)-', 'SMR000466329', 'Casodex (TN)', 'CAS-90357-06-5', 'SR-01000759410', 'UNII-A0Z3NAU9DP', 'CHEBI:3090', 'bicalutamida', 'bicalutamidum', 'BRN 5364666', 'Bicadex', 'Bicalox', 'Bicamide', 'Bicatlon', 'Bicusan', 'Binabic', 'Calumid', 'Calutol', 'Ormandyl', 'Bical', 'Bypro', 'Bicalutamide (JAN/USP/INN)', 'Propanamide,', 'CCRIS 8728', 'HSDB 7655', 'NCGC00167487-01', '(RS)-bicalutamide', 'racemic bicalutamide', 'Bicalutamide [USAN:USP:INN:BAN]', '(+-)-bicalutamide', ""(+-)-4'-Cyano-alpha,alpha,alpha-trifluoro-3-((p-fluorophenyl)sulfonyl)-2-methyl-m-lactotoluidide"", 'KS-1161', 'Bicalutamide (Casodex)', 'CPD000466329', 'BICALUTAMIDE [MI]', 'BICALUTAMIDE [INN]', 'BICALUTAMIDE [JAN]', 'BICALUTAMIDE [HSDB]', 'BICALUTAMIDE [USAN]', 'SCHEMBL3611', ""4'-cyano-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methyl-3'-(trifluoromethyl)propionanilide"", 'BICALUTAMIDE [VANDF]', '-3-(4-fluorophenylsulfonyl)', 'MLS000759437', 'MLS001424047', 'Propanamide, N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methyl-, (+-)-', 'BICALUTAMIDE [WHO-DD]', '-2-hydroxy-2-methylpropanamide', 'GTPL2863', 'BDBM18525', 'CHEBI:91617', 'EX-A962', 'L02BB03', 'CHEBI:144093', 'BCPP000337', 'BICALUTAMIDE [ORANGE BOOK]', 'HMS2051B13', 'HMS2089N12', 'HMS2232H03', 'HMS3263M13', 'HMS3372K05', 'HMS3393B13', 'HMS3654K18', 'HMS3714P13', 'Pharmakon1600-01504827', 'AMY33430', 'BCP02110', 'Tox21_112488', 'Tox21_303560', 'Tox21_501026', 'NSC759816', 's1190', 'AKOS015895073', 'AC-4232', 'BCP9000408', 'CCG-100951', 'CCG-220876', 'CCG-222330', 'CS-1296', 'DB01128', 'LP01026', 'NC00201', 'NSC 759816', 'NSC-722665', 'SB17301', 'SDCCGSBI-0633779.P001', '4-cyano-3-trifluoromethyl-N-(3-p-fluorophenylsulfonyl-2-hydroxy-2-methylpropionyl)aniline', 'N-(4-cyano-3-(trifluoromethyl)phenyl)', 'NCGC00167977-01', 'NCGC00167977-02', 'NCGC00167977-03', 'NCGC00167977-09', 'NCGC00167977-20', 'NCGC00257459-01', 'NCGC00261711-01', 'HY-14249', 'B3206', 'FT-0618286', 'FT-0631069', 'FT-0663100', 'NS00000400', 'SW197581-4', 'Bicalutamide (CDX), >=98% (HPLC), powder', 'C08160', 'D00961', 'inverted exclamation markY98% (HPLC), powder', 'AB00639963-06', 'AB00639963-08', 'AB00639963-09', 'AB00639963_10', 'EN300-1715981', 'A803039', 'A843528', 'Q1988832', 'SR-01000759410-4', 'SR-01000759410-5', 'BRD-A29485665-001-03-7', 'Z2108698963', 'Bicalutamide, British Pharmacopoeia (BP) Reference Standard', 'Bicalutamide, European Pharmacopoeia (EP) Reference Standard', 'Bicalutamide, United States Pharmacopeia (USP) Reference Standard', ""4'-cyano-3-[(4- fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide"", ""4'-cyano-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide"", ""4'-Cyano-alpha,alpha,alpha-trifuloro-3-((p-fluorophenyl)sulfonyl)-2-methyl-m-lactotoluidide"", 'Bicalutamide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Bicalutamide, Pharmaceutical Secondary Standard; Certified Reference Material', ""(+-)-4'-Cyano-alpha,alpha,alpha-trifluoro-3-((p- fluorophenyl)sulfonyl)-2-methyl-m-lactotoluidide"", ""(+/-)-4'-CYANO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-3-((P-FLUOROPHENYL)SULFONYL)-2-METHYL-M-LACTOTOLUIDIDE"", '(+/-)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanamide', ""(RS)-4'-cyano-alpha',alpha',alpha',-trifluoro-3-(4-fluorophenylsulphonyl)-2-hydroxy-2-methylpropiono-m-toluidide"", 'N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methyl-N-phenylpropanamide', 'N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methylpropanamide', 'N-(4-Cyano-3-(trifluoromethyl)phenyl)3-3((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methyl-propanamide', 'N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanamide', 'N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methyl-2-oxidanyl-propanamide', 'N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorobenzene)sulfonyl]-2-hydroxy-2-methylpropanamide', 'N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropionamide', 'N-[4-cyano-3-trifluoromethyl-phenyl]-3-[4-fluorophenyl-sulfonyl]-2-hydroxy-2-methyl-propionamide', 'rac-N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanamide', '1217769-79-3', '1217826-87-3', 'Bicalutamine', 'Bicalutamide - Casodex', 'S-(+)-Bicalutamide-[d4]', 'ACT06291', 'DB-041165', 'bicalutamide', 'Bicalutamide', '90357-06-5']"	430.061041	2.281540000000001	negative	mcebio	pluskal_mce_1D3_E23_id
OEXMNSOPAKOPEF-UHFFFAOYSA-N	OEXMNSOPAKOPEF	CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1	CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1	2719-05-3	"['2719-05-3', ""4,4'-Diacetamidodiphenylmethane"", 'FH1', ""N,N'-(Methylenebis(4,1-phenylene))diacetamide"", 'FH1(BRD-K4477)', 'FH 1', 'N-[4-[(4-acetamidophenyl)methyl]phenyl]acetamide', 'Bis(4-acetamidophenyl)methane', ""Acetamide, N,N'-(methylenedi-4,1-phenylene)bis-"", ""N,N'-Diacetyl-4,4'-diaminodiphenylmethane"", ""N,N'-(4,4'-methylenebis(4,1-phenylene))diacetamide"", 'NSC 12407', ""Methylenebis-4,4'-acetanilide"", ""Acetanilide, 4',4'''-methylenebis-"", 'U2D9UMX8Z2', 'NSC-12407', 'N-{4-[(4-Acetamidophenyl)methyl]phenyl}acetamide', 'CCRIS 5692', 'NSC12407', ""N,N'-AcetylMDA"", 'Maybridge4_002841', 'UNII-U2D9UMX8Z2', ""N,4'-diaminodiphenylmethane"", ""N,N'-(methylenedi-4,1-phenylene)bis(acetamide)"", ""p,p'-Methylenebisacetanilide"", 'Oprea1_225761', 'SCHEMBL274924', 'CHEMBL478306', 'FH-1', ""Acetanilide,4'''-methylenebis-"", 'BRD K4477', 'BRD-K4477', 'BRD4477', 'DTXSID40872849', 'HMS1529B03', 'HMS3653F05', 'BCP09483', 'BRD-4477', 'EX-A1971', 'HB3565', 'MFCD00027653', 's7450', 'AKOS002813448', 'AM85691', 'CCG-267267', 'CS-3330', 'NSC 12407;BRD-K4477', 'NCGC00176495-01', 'AC-33028', 'AS-16810', 'HY-12346', ""4',4''-METHYLENEBIS(ACETANILIDE)"", 'N-[4-(4-Acetamidobenzyl)Phenyl]Acetamide', 'DB-047176', 'SW220056-1', ""Acetamide,N'-(methylenedi-4,1-phenylene)bis-"", 'I11729', ""N,N'-(Methylenedi-4,1-phenylene)bis- acetamide"", 'BRD-K44777625-001-01-9', 'C17H18N2O2', 'Bis[4-(acetylamino)phenyl]methane', 'A14153', ""N,N'-(Methylenedi-4,1-phenylene)bis-acetamide"", 'NSC 12407; BRD-K4477', '2719-05-3', 'FH1', '2719-05-3']"	282.136828	2.3235600000000005	positive	mcebio	pluskal_mce_1D3_E23_id
CAYJBRBGZBCZKO-BHGBQCOSSA-N	CAYJBRBGZBCZKO	CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1	CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1	Rupintrivir	"['Rupintrivir', '223537-30-2', 'ag7088', 'Ruprintrivir', 'Rupintrivir-d4', 'AG-7088', 'AG 7088', 'RGE5K1Q5QW', 'CHEMBL20210', '(S,E)-ethyl 4-((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-(5-methylisoxazole-3-carboxamido)-4-oxoheptanamido)-5-((S)-2-oxopyrrolidin-3-yl)pent-2-enoate', '2-Pentenoic acid, 4-(((2R,5S)-2-((4-fluorophenyl)methyl)-6-methyl-5-(((5-methyl-3-isoxazolyl)carbonyl)amino)-1,4-dioxoheptyl)amino)-5-((3S)-2-oxo-3-pyrrolidinyl)-, ethylester, (2E,4S)-', 'ethyl (S,E)-4-((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-(5-methylisoxazole-3-carboxamido)-4-oxoheptanamido)-5-((S)-2-oxopyrrolidin-3-yl)pent-2-enoate', 'UNII-RGE5K1Q5QW', 'Rupintrivir [USAN:INN]', 'Ethyl (2E,4S)-4-(((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-(((5-methylisoxazol-3-yl)carbonyl)amino)-4-oxoheptanoyl)amino)-5-((3S)-2-oxopyrrolidin-3-yl)pent-2-enoate', 'ethyl (2E,4S)-4-[((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate', 'Ethyl (2E,4S)-4-[[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-[[(5-methylisoxazol-3-yl)carbonyl]amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate', 'Rupintrivir [USAN]', 'RUPINTRIVIR [INN]', 'Rupintrivir (USAN/INN)', 'ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate', 'SCHEMBL141565', 'SCHEMBL25251760', 'BDBM11243', 'DTXSID201028116', '223537-30-2 (unlabeled)', 'AKOS022183380', 'AT25670', 'DB05102', ""ethyl-3-((5'-methylisoxazole-3'-carbonyl)-Valpsi(COCH2)Phe(4-F)-(pyrrol-Ala))propenoate"", 'NCGC00346443-02', ""(trans-(4S,2'R,5'S,3''S)-4-(2'-4-(4-fluorobenzyl)-6'-methyl-5'-((5''-methylisoxazole)-3''-carbonylamino)-4-oxoheptanoylamino))-5-(2''-oxopyrrolidin-3'''-yl)pent-2-enoic acid ethyl ester"", 'ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methylisoxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate', 'MS-30602', 'HY-106161', 'CS-0025036', 'NS00069574', 'D05776', 'Q27095569', '(E)-(S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester', '(S,E)-ethyl4-((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-(5-methylisoxazole-3-carboxamido)-4-oxoheptanamido)-5-((S)-2-oxopyrrolidin-3-yl)pent-2-enoate', '2-Pentenoic acid, 4-(((2R,5S)-2-((4-fluorophenyl)methyl)-6-methyl-5-(((5-methyl-3-isoxazolyl)carbonyl)amino)-1,4-dioxoheptyl)amino)-5-((3S)-2-oxo-3-pyrrolidinyl)-, ethyl ester, (2E,4S)-', '2-Pentenoicacid,4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-1,4-dioxoheptyl]amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2E,4S)-', 'ethyl (2E,4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate', '(2E,4S)-4-[[(2R)-2-(4-Fluorobenzyl)-3-[N-[(5-methylisoxazole-3-yl)carbonyl]-L-valyl]propionyl]amino]-5-[(3S)-2-oxopyrrolidine-3-yl]-2-pentenoic acid ethyl ester', 'Ethyl (2E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-1,4-dioxoheptyl]amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate', 'Rupintrivir', 'Rupintrivir', '223537-30-2']"	598.280278	2.6607900000000004	both	mcebio	pluskal_mce_1D3_E23_id
WQBAZXIQANTUOY-KRWDZBQOSA-N	WQBAZXIQANTUOY	CCNC(=O)Nc1ccc(-c2nc3c(CCN(c4ncccn4)C3)c(N3CCOCC3C)n2)cc1	CCNC(=O)Nc1ccc(-c2nc3c(CCN(c4ncccn4)C3)c(N3CCOC[C@@H]3C)n2)cc1	mTOR inhibitor-3	"['mTOR inhibitor-3', 'mTOR-IN-1', '1207358-59-5', 'mTOR inhibitor', 'CHEMBL2181522', '1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea', 'SCHEMBL2100266', 'DTXSID50731332', 'BDBM50400338', 'AKOS030526320', 'CS-1383', 'NCGC00378864-01', 'HY-18353', 'MS-28806', 'F84939', 'A906796', '(S)-1-Ethyl-3-(4-(4-(3-methylmorpholino)-7-(pyrimidin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl)urea', ""N-Ethyl-N'-(4-{4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrimidin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}phenyl)urea"", 'GDC-mTOR inhibitor', 'mTOR inhibitor-3', 'mTOR inhibitor-3', '1207358-59-5']"	474.249172	1.2315300000000005	both	mcebio	pluskal_mce_1D3_E23_id
ZEMPKEQAKRGZGQ-AAKVHIHISA-N	ZEMPKEQAKRGZGQ	CCCCCCC(O)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC	CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CC(O)CCCCCC)OC(=O)CCCCCCC/C=C\CC(O)CCCCCC	8001-79-4	['8001-79-4', '2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate', 'Cosmetol', 'Neoloid', 'Phorbyol', 'Ricinol', 'Ricini oleum', 'Gold bond', 'Oleum Ricini', 'Olio di ricino', 'Viscotrol C', 'Crystal O', 'LAVCO', 'Caswell No. 165B', 'Olio di ricino [Italian]', 'Xenaderm', 'Optase', 'UNII-D5340Y2I9G', 'FEMA No. 2263', 'CCRIS 4596', 'HSDB 1933', 'NCI-C55163', 'EINECS 232-293-8', 'EPA Pesticide Chemical Code 031608', 'SCHEMBL12939325', 'ZEMPKEQAKRGZGQ-AAKVHIHISA-N', 'D5340Y2I9G', 'AKOS037515507', 'TS-08742', '944472-39-3', 'Venelex', 'Castor oil', '8001-79-4', 'Castor oil', '8001-79-4']	932.768035	15.009499999999964	missing	mcebio	pluskal_mce_1D3_E24_id
IBGLGMOPHJQDJB-MOKVOYLWSA-N	IBGLGMOPHJQDJB	OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)CC1	OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1	TANZISERTIB	['TANZISERTIB', '899805-25-5', 'CC-930', 'Tanzisertib [USAN]', 'CC-930(Tanzisertib)', 'CC 930', 'CHEMBL1950289', 'JNK-930; JNKI-1', 'JNK-930', 'CC930', 'M5O06306UO', 'Tanzisertib (USAN)', '(1S,4r)-4-((9-((S)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9H-purin-2-yl)amino)cyclohexanol', 'trans-4-((9-((3S)-Tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9H-purin-2-yl)amino)cyclohexanol', '(1S,4r)-4-((9-((S)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9H-purin-2-yl)amino)cyclohexan-1-ol', 'Cyclohexanol, 4-((9-((3S)-tetrahydro-3-furanyl)-8-((2,4,6-trifluorophenyl)amino)-9H-purin-2-yl)amino)-, trans-', 'Trans-4-({9-[(3s)-Tetrahydrofuran-3-Yl]-8-[(2,4,6-Trifluorophenyl)amino]-9h-Purin-2-Yl}amino)cyclohexanol', 'JNK930', 'Tanzisertib [USAN:INN]', 'UNII-M5O06306UO', '3tti', 'TANZISERTIB [INN]', 'GTPL9836', 'SCHEMBL2133055', 'SCHEMBL2133061', 'SCHEMBL4760419', 'SCHEMBL8082102', 'CHEMBL1950305', 'SCHEMBL10179476', 'SCHEMBL15589918', 'JNK 930', 'DTXSID601025671', 'DTXSID901026042', 'BCP16541', 'EX-A3115', 'BDBM50364378', 'CC-930CC-930', 'NSC800943', 'ZB1592', 'AKOS030525451', 'compound 1 [PMID: 22244937]', 'CS-1544', 'DB11798', 'NSC-800943', 'NCGC00378972-01', 'AC-33706', 'HY-15495', 'Trans-4-((9-((3S)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9H-purin-2- yl)amino)cyclohexanol', 'NS00073317', 'C77038', 'D10168', 'A900102', 'Q21547222', '4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol', '1629774-47-5', '4-[[9-[(3s)-tetrahydro-3-furanyl]-8-[(2,4,6-trifluorophenyl)amino]-9h-purin-2-yl]amino]cyclohexanol', 'KBI', 'trans-4-((9-((S)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9H-purin-2-yl)amino)cyclohexanol', 'trans-4-(9-((S)-tetrahydrofuran-3-yl)-8-(2,4,6-trifluorophenylamino)-9H-purin-2-ylamino)cyclohexanol', 'TANZISERTIB', 'Tanzisertib', '899805-25-5']	448.183459	2.09375	both	mcebio	pluskal_mce_1D3_E24_id
JCAFGYWSIWYMOX-UHFFFAOYSA-N	JCAFGYWSIWYMOX	O=C(Nc1cc2c(cc1)[nH]cc2)c1ccccc1	O=C(Nc1cc2c(cc1)[nH]cc2)c1ccccc1	N-(1H-indol-5-yl)benzamide	['N-(1H-indol-5-yl)benzamide', 'OAC2', '6019-39-2', '5-benzoylaminoindole', 'N-1h-indol-5-yl-benzamide', 'OAC-2', '5-Benzamidoindole', 'Maybridge3_002618', 'Oprea1_121826', 'MLS000860608', 'OAC-2;OAC 2', 'SCHEMBL4761937', 'CHEMBL1464276', 'EX-A906', 'JCAFGYWSIWYMOX-UHFFFAOYSA-N', 'DTXSID301329745', 'HMS1438G22', 'HMS2804E03', 'BCP15715', 'MFCD03055811', 'OAC2, >=97% (HPLC)', 'AKOS013404815', 'IDI1_014005', 'AS-57319', 'HY-12884', 'SMR000458692', 'DB-119887', 'S5915', 'EN300-7401519', 'A914514', 'J-690331', 'Z1190790760', '6-[(2-Amino-4-pyrimidinyl)oxy]-N-[3-(trifluoromethyl)phenyl]-1-naphthamide', 'FT-0700340', 'N-(1H-indol-5-yl)benzamide', 'OAC2', '6019-39-2']	236.094963	2.5564600000000004	positive	mcebio	pluskal_mce_1D3_E24_id
NTHPAPBPFQJABD-LLVKDONJSA-N	NTHPAPBPFQJABD	Cn1cc(C(=O)C2CCc3c(C2)[nH]cn3)c2ccccc21	Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21	Ramosetron	['Ramosetron', '132036-88-5', 'Ramosetron [INN]', '(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone', '7ZRO0SC54Y', '(R)-(1-Methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-6-yl)methanone', 'CHEMBL1643895', 'Ramosetron (INN)', 'Methanone, (1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]-', 'UNII-7ZRO0SC54Y', 'Nor-YM 060', 'RAMOSETRON [MI]', 'RAMOSETRON [WHO-DD]', 'SCHEMBL16701', 'GTPL2301', 'DTXSID0043842', 'CHEBI:135156', 'NTHPAPBPFQJABD-LLVKDONJSA-N', 'BDBM50334454', '(-)-(R)-1-Methylindol-3-yl 4,5,6,7-tetrahydro-5-benzimidazolylketone', 'AKOS015896003', 'DB09290', 'NS00069945', 'D08466', 'A806353', 'AR-270/43507766', 'Q2979523', '(-)-(R)-1-Methylindol-3-yl-4,5,6,7-tetrahydro-5-benzimidazolyl ketone', '(-)-(R)-1-Methylindol-3-yl-4,5,6,7-tetrahydro-5-benzimidazolyl ketone.', '(1-Methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)methanone', '(R)-(-)-5-[(1-methyl-3-indolyl)carbonyl]-4,5,6,7-tetrahydrobenzimidazole', '(R)-5-[(1-Methylindole-3-yl)carbonyl]-4,5,6,7-Tetrahydro-1H-bezimidazole', 'METHANONE,(1-METHYL-1H-INDOL-3-YL)[(6R)-4,5,6,7-TETRAHYDRO-1H-BENZIMIDAZOL-6-YL]-', 'R-146', '(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.', '132907-72-3', 'Ramosetron (Hydrochloride)', 'Ramosetron hydrochloride', 'Ramosetron HCl', 'Nasea', 'Irribow', 'YM060', 'YM-060', '(R)-(1-Methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-6-yl)methanone hydrochloride', 'YM 060', 'Ramosetron.HCl', '(R)-(-)-Ramosetron Hydrochloride', 'DTXSID3021223', '9551LHD87E', '(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone;hydrochloride', '(R)-5-((1-Methyl-3-indolyl)carbonyl)-4,5,6,7-tetrahydro-1H-benzimidazole hydrochloride', 'DTXCID301223', 'Ramosetron hydrochloride (JAN)', 'RAMOSETRON HYDROCHLORIDE [JAN]', 'CCRIS 7704', 'CAS-132907-72-3', '(R)-(1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-', 'UNII-9551LHD87E', '(R)-5-[(1-Methyl-3-indolyl)carbonyl]-4,5,6,7-tetrahydro-1H-benzimidazole hydrochloride', 'Nasea OD', '(-)-(R)-5-((1-METHYL-1H-INDOL-3-YL)CARBONYL)-4,5,6,7-TETRAHYDRO-1H-BENZIMIDAZOLE MONOHYDROCHLORIDE', '(-)-(R)-5-[(1-methyl-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-benzimidazole monohydrochloride', 'METHANONE, (1-METHYL-1H-INDOL-3-YL)((6R)-4,5,6,7-TETRAHYDRO-1H-BENZIMIDAZOL-6-YL)-, HYDROCHLORIDE (1:1)', 'Methanone, (1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]-, hydrochloride (1:1)', 'Irribow (TN)', 'Nasea (TN)', 'Ramosetron Hydrochloride,(S)', 'Methanone, (1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzimidazol-5-yl)-, monohydrochloride, (R)-', 'SCHEMBL447023', 'CHEMBL3181841', 'CHEBI:32088', 'ACT02590', 'AMY15420', 'HY-B0595', 'YM060YM-060', 'Tox21_112441', 'MFCD19441800', 'RAMOSETRON HYDROCHLORIDE [MI]', 's3723', 'AKOS015895434', 'Tox21_112441_1', 'CCG-267653', 'KS-1311', 'RAMOSETRON HYDROCHLORIDE [MART.]', 'NCGC00167437-02', 'RAMOSETRON HYDROCHLORIDE [WHO-DD]', '(1-methyl-1H-indol-3-yl)[(5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methanone hydrochloride', '(1-Methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]methanone Hydrochloride', 'Methanone, (1-methyl-1H-indol-3-yl)((5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl)-, monohydrochloride', 'R-145', 'D02016', 'A806524', 'Q27271742', '(R)-(-)-5-[(1-methylindol-3-yl)carbonyl]-4,5,6,7-tetrahydrobenzimidazole hydrochloride', '(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone;hydrochloride.', '(R)-(1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-5-yl)methanone hydrochloride', 'Ramosetron', 'Ramosetron (Hydrochloride)', '132907-72-3']	279.137162	2.2966500000000005	both	mcebio	pluskal_mce_1D3_E24_id
PYKJFEPAUKAXNN-UHFFFAOYSA-N	PYKJFEPAUKAXNN	Cc1c(CC#N)n2cccc(OCc3ccccc3)c2n1	Cc1c(CC#N)n2cccc(OCc3ccccc3)c2n1	76081-98-6	['76081-98-6', 'Sch 28080', 'Sch-28080', 'SCH28080', '2-methyl-8-(phenylmethoxy)imidazo[1,2-a]pyridine-3-acetonitrile', '2-(8-(benzyloxy)-2-methylimidazo[1,2-a]pyridin-3-yl)acetonitrile', 'Imidazo(1,2-a)pyridine-3-acetonitrile, 2-methyl-8-(phenylmethoxy)-', 'CHEMBL47529', '00427X161I', 'Schering compound 28080', 'C17H15N3O', '2-[8-(benzyloxy)-2-methylimidazo[1,2-a]pyridin-3-yl]acetonitrile', 'SR-01000076230', 'S28080', '2-Methyl-8-(phenylmethoxy)imidazo-(1-2-a)pyrine-3-acetonitrile', 'PYKJFEPAUKAXNN-UHFFFAOYSA-N', 'UNII-00427X161I', 'Tocris-1690', 'Lopac-S-4443', '2-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)acetonitrile', 'SCHEMBL1815961', 'CHEBI:92978', 'DTXSID10226971', 'HMS3261G20', 'HMS3268O05', 'HMS3414M11', 'HMS3678M11', 'BDA08198', 'Tox21_500439', 'BDBM50008977', 'HB1124', 'MFCD00834620', 'AKOS024456748', 'CCG-204531', 'LP00439', 'SDCCGSBI-0050424.P002', 'NCGC00015953-01', 'NCGC00015953-02', 'NCGC00015953-03', 'NCGC00015953-04', 'NCGC00015953-05', 'NCGC00015953-08', 'NCGC00025259-01', 'NCGC00025259-02', 'NCGC00025259-03', 'NCGC00261124-01', 'MS-23941', 'HY-103261', 'CS-0026715', 'EU-0100439', 'FT-0641585', 'SCH-28080, >=98% (HPLC), solid', 'EN300-233396', 'S 4443', 'SR-01000076230-1', 'SR-01000076230-3', 'BRD-K55748775-001-01-4', 'Q27164711', 'Z2044772151', '8-benzyloxy-3-cyanomethyl-2-methyl-imidazo[1,2-a]pyridine', '8-Benzyloxy-3-cyanomethyl-2-methylimidazo[1,2-a]pyridine', '(8-Benzyloxy-2-methyl-imidazo[1,2-a]pyridin-3-yl)-acetonitrie', '(8-Benzyloxy-2-methylimidazo[1,2-a]pyridin-3-yl)acetonitrile', '(8-Benzyloxy-2-methyl-imidazo[1,2-a]pyridin-3-yl)-acetonitrile', '2-methyl-8-(phenylmethoxy)-imidazo[1,2-a]pyridine-3-acetonitrile', '2-methyl-8 (phenyl-methoxy) imidazo (1,2-a)-pyridine-3-acetonitrile', '2-METHYL-8-(PHENYLMETHOXY)IMIDAZO(1,2-A)-PYRIDINE-3-ACETONITRILE', 'DB-056022', '2-Methyl-8-(phenylmethoxy)imidazo[1,2-a]pyridine-3acetonitrile', '76081-98-6', 'SCH28080', '76081-98-6']	277.121512	2.447050000000001	missing	mcebio	pluskal_mce_1D3_F1_id
RVMGXWBCQGAWBR-UHFFFAOYSA-N	RVMGXWBCQGAWBR	O=C(O)c1cc(=O)c2ccccc2o1	O=C(O)c1cc(=O)c2ccccc2o1	chromocarb	['chromocarb', '4940-39-0', 'Chromone-2-carboxylic acid', '4-Oxo-4H-1-benzopyran-2-carboxylic acid', '4-Oxo-4H-chromene-2-carboxylic acid', 'Atremon', '4-Oxochromene-2-carboxylic acid', 'Chromocarbe', 'Chromonecarboxylic acid', 'LP-1', '4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 4-OXO-', 'Campel', 'MFCD00006838', 'NSC-758218', 'CHEMBL83628', 'DTXSID6045878', 'FY38S0790W', 'Chromocarb (INN)', 'NCGC00094989-01', 'CHROMOCARB [INN]', 'DTXCID4025878', 'Chromocarbum', 'Cromocarbo', 'Chromocarb [INN:DCF]', '2-Chromonecarboxylic Acid', 'Chromocarbe [INN-French]', 'Chromocarbum [INN-Latin]', 'Cromocarbo [INN-Spanish]', 'SMR000685795', 'CAS-4940-39-0', 'EINECS 225-583-0', 'BRN 0146442', 'UNII-FY38S0790W', '4H-1-Benzopyran-2-carboxylicacid, 4-oxo-', 'Fludarene (Salt/Mix)', 'Angiophtal (Salt/Mix)', 'CHROMOCARB [MI]', 'Spectrum3_000708', 'Spectrum4_000953', 'Chromone-2-carboxilic acid', 'CHROMOCARB [WHO-DD]', 'Oprea1_123976', 'BSPBio_002495', 'KBioGR_001566', 'MLS000881205', 'MLS000881215', 'DivK1c_000471', 'SCHEMBL432304', 'SPECTRUM1503044', 'HMS501H13', 'KBio1_000471', 'KBio3_001715', 'CHEBI:113552', 'NINDS_000471', 'HMS1922A15', 'HMS2966O18', 'HMS3652D13', 'Pharmakon1600-01503044', 'HY-B1182', '4-Oxo4H-chromene-2-carboxylic acid', 'Tox21_111376', 'BDBM50131079', 'NSC758218', 's4208', '4-oxo-1-benzopyran-2-carboxylic acid', 'AKOS000119396', 'Tox21_111376_1', 'AC-7283', 'CCG-213852', 'CS-4791', 'NSC 758218', 'IDI1_000471', '4-Oxo-4H-chromene-2-carboxylic acid #', 'NCGC00094989-02', 'NCGC00094989-03', 'NCGC00094989-04', 'NCGC00178630-01', 'AS-15657', 'SY005480', 'SBI-0051754.P002', 'AM20060637', 'NS00031898', 'O0290', 'SW219799-1', 'EN300-17343', 'D07695', 'S10677', '4-Oxo-4H-1-benzopyran-2-carboxylic acid, 97%', 'AB00052303_07', 'AB00052303_08', 'SR-01000781903', 'SR-01000781903-2', 'W-106024', 'BRD-K94720315-001-01-3', 'BRD-K94720315-001-05-4', 'Q27194448', 'Z56922101', 'F0850-6795', 'Chromone-2-carboxylic acid (4-Oxo-4H-1-benzopyran-2-carboxylic acid)', 'AO7', 'BBL011801', 'STK727279', 'DB-051627', 'FT-0623799', 'A16452', 'ethyl 2-{[({4-methyl-5-[1-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate', 'chromocarb', 'Chromocarb', '4940-39-0']	190.026609	1.90796	negative	mcebio	pluskal_mce_1D3_F1_id
UVIQSJCZCSLXRZ-UBUQANBQSA-N	UVIQSJCZCSLXRZ	CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cnccc4)=CCC32)C1	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cnccc4)=CC[C@@H]32)C1	Abiraterone acetate	['Abiraterone acetate', '154229-18-2', 'Zytiga', 'CB7630', 'Yonsa', 'CB-7630', 'CB 7630', 'UNII-EM5OCB9YJ6', 'EM5OCB9YJ6', 'Abiraterone acetate [USAN]', '17-(3-Pyridyl)-5,16-androstadien-3beta-acetate', 'NSC-748121', 'NSC-749227', 'DTXSID3049043', 'CHEBI:68639', 'JNJ-212082', '17-(pyridin-3-yl)androsta-5,16-dien-3beta-yl acetate', 'Abiraterone acetate (Standard)', '[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', 'ABIRATERONE (AS ACETATE)', 'DTXCID4028969', 'NSC 748121', 'NSC 749227', '(3S,8R,9S,10R,13S,14S)-10,13-DIMETHYL-17-(PYRIDIN-3-YL)-2,3,4,7,8,9,10,11,12,13,14,15-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE', '(3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate', '3beta-17-(3-Pyridyl)androsta-5,16-dien-3-ol Acetate', 'ABIRATERONE ACETATE (MART.)', 'ABIRATERONE ACETATE [MART.]', 'ABIRATERONE ACETATE (USP-RS)', 'ABIRATERONE ACETATE [USP-RS]', '17-(3-Pyridyl)androsta-5, acetate', 'Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, acetate (ester), (3beta)-', 'ABIRATERONE ACETATE (USP MONOGRAPH)', 'ABIRATERONE ACETATE [USP MONOGRAPH]', 'Androsta-5, 17-(3-pyridinyl)-, 3-acetate,', 'MFCD00934213', 'abiraterone-acetate', 'NCGC00186462-01', '3S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol, 3-acetate', 'Abiraterone  Acetate', 'Abiraterone  Acotate', 'Zytiga (TN)', 'Abiraterone (acetate)', 'Abiraterone acetate- Bio-X', 'SCHEMBL93715', 'MLS006010090', 'CHEMBL271227', 'GTPL9288', 'Abiraterone acetate (JAN/USP)', 'ABIRATERONE ACETATE [MI]', 'ABIRATERONE ACETATE [JAN]', 'EX-A107', 'UVIQSJCZCSLXRZ-UBUQANBQSA-N', 'ABIRATERONE ACETATE [VANDF]', 'BCP02949', 'Tox21_113589', 'ABIRATERONE ACETATE [WHO-DD]', 'BDBM50407398', 'BR9004', 'HY-75054R', 'NSC748121', 'NSC749227', 's2246', 'Abiraterone acetate, >=98% (HPLC)', 'AKOS015896502', 'CS-0544', 'DS-2007', 'JNJ 212082', 'JNJ-2012082', 'ABIRATERONE ACETATE [ORANGE BOOK]', 'NCGC00379022-06', 'AC-25760', 'BA164133', 'BR9004-1', 'HY-75054', 'SMR004701235', 'AKEEGA COMPONENT ABIRATERONE ACETATE', 'CAS-154229-18-2', 'CS-0694903', 'ABIRATERONE ACETATE COMPONENT OF AKEEGA', 'D09701', '3b-acetoxy-17-(3-pyridyl)androsta-5,16-diene', 'EN300-7479171', '17-(3-Pyridyl)-5,16-androstadien-3-b-acetate', 'A809510', '3beta-Acetoxy-17-(3-pyridyl)androsta-5,16-diene', 'W-201385', 'BRD-K24048528-001-02-5', 'Q27888393', '(3S)-3-Acetoxy-17-(pyridin-3-yl)androsta-5,16-diene', 'Z1741979782', '(3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol Acetate', '(3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol acetate (ester)', 'Abiraterone acetate, United States Pharmacopeia (USP) Reference Standard', 'ANDROSTA-5,16-DIEN-3-OL, 17-(3-PYRIDINYL)-, ACETATE (ESTER), (3.BETA.)-', '(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-yl acetate', '(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate', '[(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', '[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate', 'Abiraterone acetate; CB 7630; Zytiga; (3beta)-17-(3-Pyridinyl)-androsta-5,16-dien-3-ol Acetate (Ester); (3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-yl acetate', 'acetic acid [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester', '(3?)-17-(3-Pyridinyl)androsta-5,16-dien-3-yl acetate', 'Abiraterone acetate', 'Abiraterone acetate', '154229-18-2']	391.251129	5.914690000000006	positive	mcebio	pluskal_mce_1D3_F1_id
WINHZLLDWRZWRT-ATVHPVEESA-N	WINHZLLDWRZWRT	CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3c2cc(F)cc3)c1C	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cc(F)cc3)c1C	Sunitinib	['Sunitinib', '557795-19-4', 'Sutent', 'SU11248', 'SU-11248', 'sunitinibum', 'Su-011248', 'Sunitinib Base', 'N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', '342641-94-5', 'SU 11248', '(Z)-N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'Sunitinib (INN)', 'Sunitinib [INN]', 'NSC-750690', 'UNII-V99T50803M', 'CHEBI:38940', 'HSDB 7932', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'CHEMBL535', 'NSC-736511', 'V99T50803M', 'SU011248', 'NSC750690', 'Sunitinib, Free base', 'NSC 736511', 'NSC 750690', '1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-', 'n-(2-(diethylamino)ethyl)-5-((z)-(5-fluoro-1,2-dihydro-2-oxo-3h-indol-3-ylidene)methyl)-2,4-dimethyl-1h-pyrrole-3-carboxamide', '(E)-N-[2-(Diethylamono)ethyl]-5-[(5-fluoro-2-oxo-1,2-dihydro-3H-indole-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-(2-(DIETHYLAMINO)ETHYL)-5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE', 'Sunitinib (free base)', 'Sunitinib [INN:BAN]', 'NCGC00164631-01', 'xamide', 'MFCD09260778', 'C22H27FN4O2', '(Z)-Sunitinib', '1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-', '5-(5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylamino-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylamino-ethyl)-amide', 'Sutent (free base)', 'KS-5022', 'SUNITINIB [MI]', '1126641-10-8', 'SUNITINIB [VANDF]', 'SCHEMBL8081', 'SUNITINIB [WHO-DD]', 'SUNITINIB [EMA EPAR]', 'BDBM4814', 'GTPL5713', 'Sutent, Sunitinib, SU11248', 'DTXCID9021134', 'CHEBI:91430', 'EX-A553', 'L01XE04', 'WINHZLLDWRZWRT-ATVHPVEESA-N', 'BCPP000057', 'K00588a', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'HY-10255A', 'NSC800937', 's7781', 'AKOS015908193', 'AKOS025312424', 'CCG-268638', 'CS-1670', 'DB01268', 'NSC-800937', 'NCGC00164631-02', 'NCGC00164631-04', '5-(5-fluoro-2-oxo-1,2-dihydroindolylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylaminoethyl)amide', 'BD164426', '1,2,4,5-tetramethylpyrrole-3-carboxamide', 'AM20090630', 'NS00004661', 'D08552', 'EN300-323230', 'AB01273976-01', 'AB01273976-02', 'AB01273976_04', 'A822143', 'A830806', 'Q417542', 'SR-00000000005', 'SR-00000000005-2', 'Q27163278', 'Z2568722545', '1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid(2-diethylamino-ethyl)-amide', 'N-(2-(Diethylamino)ethyl)-5-((Z)-(5-fluoro-1 pound not2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2 pound not4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo', '5-(5-FLUORO-2-OXO-1,2-DIHYDRO-INDOL-3-YLIDENEMETHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID (2-DIETHYLAMINO-ETHYL)-AMIDE', 'N-[2-(Diethylamino)ethyl]-5-(2-oxo-5-fluoroindoline-3-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'Sunitinib', 'Sunitinib', '557795-19-4']	398.211804	2.6807800000000013	missing	mcebio	pluskal_mce_1D3_F1_id
RBTBFTRPCNLSDE-UHFFFAOYSA-N	RBTBFTRPCNLSDE	CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2	CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2	Methylene Blue cation	['Methylene Blue cation', 'Methylthioninium', '7060-82-4', '3,7-bis(dimethylamino)phenothiazin-5-ium', 'UNII-ZMZ79891ZH', '[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium', 'ZMZ79891ZH', 'AI3-52463', 'DTXSID3047009', 'CHEBI:43830', 'Phenothiazin-5-ium, 3,7-bis(dimethylamino)-', 'N-[7-(dimethylamino)-3H-phenothiazin-3-ylidene]-N-methylmethanaminium', 'Methylthionine chloride', 'CHEMBL405110', 'NSC3089', 'NSC215213', 'NCGC00167496-01', 'NCGC00167496-03', 'methylene-blue', 'Methylthionine HCl', 'cid_6099', 'SCHEMBL109755', 'CHEMBL191083', 'DTXCID1027009', 'METHYLTHIONINIUM [WHO-DD]', 'RBTBFTRPCNLSDE-UHFFFAOYSA-N', 'DNDI1417128', 'BDBM50241461', 'BDBM50434369', 'AKOS001482930', 'METHYLENE BLUE CHLORIDE HYDRATE', 'DB08167', 'NCGC00159445-02', 'NCGC00167496-02', 'SBI-0206846.P001', '3,7-bis(dimethylamino)-phenothiazin-5-ium', 'NS00005759', 'AB00443236_03', 'BRD-K16406336-311-01-2', 'Q27097395', '[7-(dimethylamino)phenothiazin-3-ylidene]-dimethyl-ammonium', '7-(Dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium', '1001913-24-1', 'azul de metileno', 'NSC617593', '3H-Phenothiazine, 7-(dimethylamino)-3-(methylimino)-, 3-methochloride', 'STK391059', 'STL483851', '3-(Dimethyliminio)-7-(dimethylamino)-3H-phenothiazine', '7220-79-3', 'Methylene blue (trihydrate)', '1082603-14-2', 'Methylene blue dihydrate', 'Methylene Blue USP22', '3,7-Bis(dimethylamino)phenothiazin-5-ium chloride dihydrate', '3,7-Bis(dimethylamino)phenothiazin-5-iumchloridedihydrate', '3,7-Bis(dimethylamino)-phenothiazin-5-ium chloride dihydrate', 'C.I. Basic Blue 9 trihydrate', 'Methylene Blue cation', 'Methylene blue (trihydrate)', '7220-79-3']	284.121595	2.20974	positive	mcebio	pluskal_mce_1D3_F1_id
DYOKDAQBNHPJFD-JNTBEZBXSA-N	DYOKDAQBNHPJFD	CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O	C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O	Ganoderic acid A	['Ganoderic acid A', '81907-62-2', 'Ganoderic-acid-A', 'UNII-548G37DF65', '548G37DF65', '(2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid', 'DTXSID80903984', 'Lanost-8-en-26-oic acid, 7,15-dihydroxy-3,11,23-trioxo-, (7beta,15alpha,25R)-', 'GANODERIC ACID A (USP-RS)', 'GANODERIC ACID A [USP-RS]', 'Lanost-8-en-26-oic acid, 7,15-dihydroxy-3,11,23-trioxo-, (7.beta.,15.alpha.,25R)-', 'CHEMBL602899', 'GANODERIC ACID A [MI]', 'SCHEMBL26959617', 'CHEBI:168262', 'DTXCID401331919', 'HY-N1447', 'MFCD26131275', 'CS-5856', '(2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid', 'FT-0630898', 'Q3604527', 'GANODERIC ACID A (CONSTITUENT OF GANODERMA LUCIDUM FRUITING BODY)', 'GANODERIC ACID A (CONSTITUENT OF GANODERMA LUCIDUM FRUITING BODY) [DSC]', 'Ganoderic acid A', 'Ganoderic acid A', '81907-62-2']	516.308704	4.131500000000003	both	mcebio	pluskal_mce_1D3_F1_id
ATDWJOOPFDQZNK-UHFFFAOYSA-N	ATDWJOOPFDQZNK	CC(=O)NCCc1ccc(O)cc1	CC(=O)NCCc1ccc(O)cc1	N-Acetyltyramine	['N-Acetyltyramine', '1202-66-0', 'N-(4-Hydroxyphenethyl)acetamide', 'N-[2-(4-Hydroxyphenyl)ethyl]acetamide', 'N-Acetyl tyramine', 'N-(p-Hydroxyphenethyl)acetamide', 'N-(2-(4-Hydroxyphenyl)ethyl)acetamide', 'GNF-PF-5230', 'Acetamide, N-[2-(4-hydroxyphenyl)ethyl]-', 'MFCD01670887', 'BZB50E9QVY', 'CHEMBL152117', 'Acetamide, N-(2-(4-hydroxyphenyl)ethyl)-', 'Acetamide, N-(p-hydroxyphenethyl)-', 'Acetyltyramine, N-', 'UNII-BZB50E9QVY', 'BRN 2096467', 'N-Acetyl-tyramine', 'TYRAMINE, N-ACETYL', '4-13-00-01794 (Beilstein Handbook Reference)', 'MLS000877027', 'SCHEMBL734658', '4-(2-acetamino-ethyl)-phenol', 'MEGxm0_000183', 'ACon1_000453', 'AMY5135', 'DTXSID60152731', 'N-(p-Hydroxyphenethyl) acetamide', 'CHEBI:125610', 'N-(4-hydroxyphenylethyl)acetamide', 'HMS2269F23', 'BAA20266', 'BDBM50136842', 'ZB0388', 'AKOS010245572', 'N-[2-(4-hydroxyphenyl)ethylacetamide', 'DS-3568', 'N-(4-Hydroxyphenethyl)acetamide, 95%', 'NCGC00169064-01', 'SMR000440653', 'SY103177', 'N-[2-(4-Hydroxyphenyl)ethyl]acetamide #', 'DB-335111', 'HY-120504', 'N-[2-(4-Hydroxy-phenyl)-ethyl]-acetamide', 'N-Acetyltyramine, >=95% (LC/MS-ELSD)', 'CS-0078197', 'NS00097385', 'Y10620', 'A892285', 'BRD-K65981456-001-01-5', 'Q27216226', 'FT-0693682', 'N-Acetyltyramine', 'N-Acetyltyramine', '1202-66-0']	179.094629	0.55368	positive	mcebio	pluskal_mce_1D3_F1_id
FGMAOXGOTRUOKJ-UHFFFAOYSA-N	FGMAOXGOTRUOKJ	CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O	CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O	tCFA15	['tCFA15', '220757-88-0', '2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-', '3-(15-HYDROXYPENTADECYL)-2,4,4-TRIMETHYLCYCLOHEX-2-EN-1-ONE', 'SCHEMBL580196', 'CHEMBL378873', 'DTXSID30430917', 'FGMAOXGOTRUOKJ-UHFFFAOYSA-N', 'VIA75788', 'AKOS030527076', 'MS-25821', 'HY-104031', 'CS-0025935', 'G13579', '3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-enone', '2,4,4-trimethyl-3-(15-hydroxypentadecyl)-2-cyclohexen-1-one', '3-(15-hydroxypentadecyl)-2,4,4-trimethyl-2-cyclohexen-1-one', 'tCFA-15', 'tCFA15', 'tCFA15', '220757-88-0']	364.334131	7.145700000000008	positive	mcebio	pluskal_mce_1D3_F1_id
QUQPHWDTPGMPEX-QJBIFVCTSA-N	QUQPHWDTPGMPEX	COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1	COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1	hesperidin	"['hesperidin', '520-26-3', 'Cirantin', 'Hesperidoside', 'Hesper bitabs', 'Hesperetin 7-rhamnoglucoside', 'Hesperetin-rutinosid', 'Hesperidine', 'Hesperetin 7-rutinoside', 'Ciratin', '(S)-(-)-Hesperidin', 'CCRIS 3940', 'EINECS 208-288-1', '(2S)-Hesperidin', 'NSC 44184', 'UNII-E750O06Y6O', 'BRN 0075140', 'DIOSVEIN', 'Hesperetin-7-O-rhamnoglucoside', 'Hesperidin, (2S)-', 'DTXSID9044328', 'Hesperetin-7-rutinoside', 'CHEBI:28775', 'E750O06Y6O', 'Hesperetin 7-O-rutinoside', 'USAF CF-3', 'Hesperitin-7-rhamnoglucoside', 'Hesperidin, (S)-(-)-', ""3',5'-Dihydroxy-4'-methoxy-7-rutinosyloxyflavan-4-on"", 'MLS001304066', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one', 'DTXCID7024328', 'EC 208-288-1', '5-18-05-00218 (Beilstein Handbook Reference)', 'Hesperidin (JAN)', 'Hesperetin, 7-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)', 'NSC-44184', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one', '(S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one', '(s)-7-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4h-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydo-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-', '5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy)-4-chromanon', '7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, (S)-', '7-(6-O-Desoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanon', 'SMR000718775', 'HESPERIDIN [JAN]', 'MFCD00075663', 'HESPERIDIN (MART.)', 'HESPERIDIN [MART.]', 'HESPERIDIN (USP-RS)', 'HESPERIDIN [USP-RS]', 'Aurantiamarin (Methyl Hesperidin)', ""3',5'-DIHYDROXY-4'-METHOXY-7-RUTINOSYLOXYFLAVAN-4-ONE"", 'hesperetin 7-(6-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside', 'NSC44184', 'Hesperidin 2S', '2S, Hesperidin', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one', 'Hesperetin 7 Rutinoside', 'SR-01000799145', 'Hesperetin 7 Rhamnoglucoside', 'Hesperidina', 'Cirmtin', '7-Rhamnoglucoside, Hesperetin', 'Hesperidin,(S)', 'NCGC00016481-01', '(2S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one (Hesperidin)', '(S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one', 'CAS-520-26-3', 'Hesperetin Glycoside', 'Hesperitin-7-rutinoside', 'Hesperidin, >=80%', 'HESPERIDIN [MI]', 'DIOSMIN [NDI]', 'Prestwick3_000400', 'HESPERIDIN [INCI]', 'HESPERIDIN [VANDF]', 'Glucopyranoside, hesperetin-7 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', 'HESPERIDIN [WHO-DD]', 'SCHEMBL94586', 'BSPBio_000619', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-', 'cid_10621', 'Hesperidin, analytical standard', 'BPBio1_000681', 'CHEMBL449317', 'NDI 590 [FDMS]', 'BCBcMAP01_000136', 'BDBM61776', 'NDI 590', '2H-pyran-2-yloxy)chroman-4-one', 'HMS2096O21', 'HMS2233I03', 'HMS3713O21', 'Tox21_110448', 's2309', 'AKOS015895450', 'CCG-208580', 'CS-5631', 'DB04703', 'KS-5308', 'SMP1_000149', 'NCGC00179501-01', '1ST40133', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-', 'HY-15337', 'AB00513829', 'H0049', 'NS00008545', 'C09755', 'D01038', '(S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', 'EN300-7419024', 'Q385937', 'Hesperidin, primary pharmaceutical reference standard', 'methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-', 'SR-01000799145-4', 'SR-01000799145-5', 'SR-01000799145-7', '7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-', 'BRD-K38903228-001-02-8', 'BRD-K38903228-001-13-5', 'Hesperidin, European Pharmacopoeia (EP) Reference Standard', 'Hesperidin, Pharmaceutical Secondary Standard; Certified Reference Material', ""Flavanone, 3',5,7-trihydroxy-4'-methoxy-, 7-(6-O-alpha-L-rhamnosyl-D-glucoside)"", '(2S)-2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydrochromen-4-one', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one', '(2S)-7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', '(2S)-7-((6-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-beta-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', '(S)-7-[[6-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one', '4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, (S)-', '5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-7-((6-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-4-CHROMANON', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranoside', 'C28H34O15', 'HESPERIDEN Powder', 'Diosmin EP Impurity B', 'hesperidin', 'Hesperidin', '520-26-3']"	610.18977	-3.578069999999995	both	mcebio	pluskal_mce_1D3_F1_id
MYPYJXKWCTUITO-LYRMYLQWSA-N	MYPYJXKWCTUITO	CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4c(c(O)cc(O)c4)-c4cc3ccc4O)C(O)c3cc(Cl)c(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2c(Cl)cc(cc2)C1O	CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4c(c(O)cc(O)c4)-c4cc3ccc4O)[C@H](O)c3cc(Cl)c(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2c(Cl)cc(cc2)[C@H]1O	VANCOMYCIN	['VANCOMYCIN', 'Vancocin', '1404-90-6', 'Vancoled', 'Vancomicina', 'Vancomycine', 'Vancomycinum', 'VANCOR', 'vancomicin', 'HSDB 3262', 'Vancomycine [INN-French]', 'Vancomycinum [INN-Latin]', 'Vancomicina [INN-Spanish]', 'EINECS 215-772-6', 'UNII-6Q205EH1VU', '6Q205EH1VU', 'CHEBI:28001', 'Vancomycin [USP:INN:BAN]', 'CHEMBL262777', 'DTXSID0042664', 'Vancomycine (INN-French)', 'Vancomycinum (INN-Latin)', 'Vancomicina (INN-Spanish)', 'VANCOMYCIN (MART.)', 'VANCOMYCIN [MART.]', 'Vancomycin (USP:INN:BAN)', 'VANCOMYCIN (USP IMPURITY)', 'VANCOMYCIN [USP IMPURITY]', 'VANCOMYCIN (USP MONOGRAPH)', 'VANCOMYCIN [USP MONOGRAPH]', 'Vancomycin (USP)', 'vanomycin', 'Vancomycin hydrochloride from Streptomyces orientalis', 'Viomycin derivative', '[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-(2-amino-2-oxo-ethyl)-dichloro-pentahydroxy-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-pentaoxo-[?]carboxylic acid', 'Vancomycinum (Latin)', 'Glycopeptide Antibiotic', 'C06689', 'D00212', 'VANCOMYCIN [MI]', 'VANCOMYCIN [INN]', 'Prestwick0_000497', 'Prestwick1_000497', 'Prestwick2_000497', 'Vancomycin ( >85%)', 'VANCOMYCIN [HSDB]', 'SCHEMBL3177', 'VANCOMYCIN [WHO-DD]', 'Chloroorienticin B derivative', 'Lopac0_001267', 'N-demethylvancomycin derivative', 'SPBio_002314', 'CHEMBL3735877', 'SCHEMBL25297175', 'VANCOMYCIN [ORANGE BOOK]', 'GTPL10932', 'A07AA09', 'J01XA01', 'S01AA28', 'MYPYJXKWCTUITO-LYRMYLQWSA-N', 'DTXCID401031367', 'HY-B0671', 'N-(3-benzoylpyridin-4-yl)acetamide', 'BDBM50335519', 's5784', 'AKOS030526092', 'CCG-205340', 'CS-3242', 'DB00512', 'SDCCGSBI-0051233.P002', 'NCGC00162383-04', 'NCGC00162383-11', 'NS00001544', '4-Naphthalen-2-ylmethyl-4,5-dihydro-1H-imidazole', 'A929942', 'Q424027', 'SR-01000076194-5', 'BRD-K91065602-003-05-5', '(2.2Sp,3.5Sa,2.6Sp)-O4.2,C3.4:C5.4,O4.6:C3.5,C2.7-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]', '(S)-3,6-Diamino-hexanoic acid {(3S,9S,12S,15S)-3-((S)-6-hydroxy-2-imino-hexahydro-pyrimidin-4-yl)-9,12-bis-hydroxymethyl-2,5,8,11,14-pentaoxo-6-[1-ureido-meth-(Z)-ylidene]-1,4,7,10,13pentaaza-cyclohexadec-15-yl}-amide', '22H-8,11:18,21-Dietheno-23,36-(iminomethano)-13,16:31,35-dimetheno-1H,16H-[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine,vancomycin deriv.', 'Vancomycin HCL', 'ACT02696', '1404-93-9', 'Vancomycin (hydrochloride)', 'VANCOMYCIN HYDROCHLORIDE', 'Vancomycin monohydrochloride', 'Vancomycin, monohydrochloride', 'Vancocin hydrochloride', 'Firvanq', 'Vancomycin, hydrochloride', '197638-25-8', 'Vancomycin (as hydrochloride)', '71WO621TJD', 'NSC-757377', 'AeroVanc', 'Vancocine hydrochloride', 'SR-01000076194', 'UNII-71WO621TJD', 'MFCD03613611', 'Prestwick_816', 'Vancomycin hydrochloride [USP:JAN]', 'Cancocin hydrochloride', 'Vancocin hydrochloride in plastic container', 'Vancomycin HCl (Vancocin)', 'VANCOMYCINHYDROCHLORIDE', 'C66H75Cl2N9O24.HCl', 'CHEMBL1200628', 'CHEMBL3747636', 'DTXSID90891868', 'HMS1569D15', 'Tox21_501267', 'Vancomycin Hydrochloride manufacturer', 'HB4581', 'NSC717112', 's2575', 'VANCOMYCIN HYDROCHLORIDE [JAN]', 'AKOS025402079', 'AC-4511', 'CCG-222571', 'CS-0908', 'LP01267', 'NSC 757377', 'NSC-717112', 'VANCOMYCIN HYDROCHLORIDE [MART.]', 'VANCOMYCIN HYDROCHLORIDE [VANDF]', 'NCGC00261952-01', 'VANCOMYCIN HYDROCHLORIDE [USP-RS]', 'VANCOMYCIN HYDROCHLORIDE [WHO-DD]', 'VANCOMYCIN MONOHYDROCHLORIDE [MI]', 'HY-17362', 'EU-0101267', 'VANCOMYCIN HYDROCHLORIDE [ORANGE BOOK]', 'V 8138', 'VANCOMYCIN HYDROCHLORIDE [EP MONOGRAPH]', 'VANCOMYCIN HYDROCHLORIDE [USP MONOGRAPH]', 'Vancomycin hydrochloride in a plastic container', 'Vancomycin hydrochloride, Molecular Biology Grade', 'EN300-26256009', 'SR-01000076194-1', 'SR-01000076194-6', 'Vancomycin hydrochloride 100 microg/mL in Methanol', 'Q27265994', 'VANCOMYCIN', 'Vancomycin (hydrochloride)', '1404-93-9']	1447.4302	-4.246650000000023	missing	mcebio	pluskal_mce_1D3_F1_id
IKMDFBPHZNJCSN-UHFFFAOYSA-N	IKMDFBPHZNJCSN	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	myricetin	"['myricetin', '529-44-2', 'Cannabiscetin', 'Myricetol', 'Myricitin', '3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one', ""3,3',4',5,5',7-Hexahydroxyflavone"", ""3,5,7,3',4',5'-Hexahydroxyflavone"", '3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one', 'delphidenolon 1575', '3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one', 'CCRIS 5838', 'NSC 407290', 'NSC-407290', '4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-', 'UNII-76XC01FTOJ', 'EINECS 208-463-2', '76XC01FTOJ', ""3,3',4,4',5',7-Hexahydro-2-phenyl-4H-chromen-4-one"", 'BRN 0332331', 'CHEBI:18152', 'HSDB 7682', 'MFCD00006827', 'NSC407290', 'CHEMBL164', ""FLAVONE, 3,3',4',5,5',7-HEXAHYDROXY-"", 'Myricetin from Myrica cerifera leaf and bark', 'SMR001233193', 'SR-01000076005', 'Myrc', '4gqr', 'C15H10O8', 'Prestwick_342', 'Spectrum_001501', 'SpecPlus_000531', 'MYRICETIN [MI]', 'MYRICETIN [HSDB]', 'MYRICETIN [INCI]', 'Prestwick0_000465', 'Prestwick1_000465', 'Prestwick2_000465', 'Prestwick3_000465', 'Spectrum4_001272', 'Spectrum5_000692', 'Lopac-M-6760', 'Myricetin (Cannabiscetin)', 'BIDD:PXR0079', 'Lopac0_000740', 'SCHEMBL19302', 'BSPBio_000570', 'KBioGR_001884', 'KBioSS_001981', 'MLS002153825', 'MLS006010718', 'BIDD:ER0142', 'DivK1c_006627', 'Myricetin, analytical standard', 'SPBio_002509', 'BPBio1_000628', 'MEGxp0_000357', 'DTXSID8022400', 'ACon1_000267', 'BDBM15236', 'cid_5281672', 'GTPL13074', 'KBio1_001571', 'KBio2_001981', 'KBio2_004549', 'KBio2_007117', '2o63', 'CHEBI: 18152', 'REGID_for_CID_5281672', 'HMS1569M12', 'HMS2096M12', 'HMS2231L04', 'HMS3262C22', 'HMS3656I05', 'Myricetin - CAS 529-44-2', 'BCP28295', 'Myricetin, >=96.0% (HPLC)', 'Myricetin, >=96.0%, crystalline', 'TNP00286', 'Tox21_500740', 'HB0434', 'LMPK12110001', 's2326', 'STL284709', ""3,7,3',4',5'-Hexahydroxyflavone"", 'AKOS015903103', 'AC-4533', 'CCG-204825', 'CS-6221', 'DB02375', 'KS-5268', 'LP00740', 'SDCCGSBI-0050718.P003', ""3,3',4',5,5',7-hexOH-Flavone"", ""Flavone,3',4',5,5',7-hexahydroxy-"", 'NCGC00015697-01', 'NCGC00015697-02', 'NCGC00015697-03', 'NCGC00015697-04', 'NCGC00015697-05', 'NCGC00015697-06', 'NCGC00015697-07', 'NCGC00015697-08', 'NCGC00015697-09', 'NCGC00015697-10', 'NCGC00015697-11', 'NCGC00015697-12', 'NCGC00015697-13', 'NCGC00015697-14', 'NCGC00015697-25', 'NCGC00094083-01', 'NCGC00094083-02', 'NCGC00094083-03', 'NCGC00094083-04', 'NCGC00179517-01', 'NCGC00179517-02', 'NCGC00261425-01', 'CAS-529-44-2', 'HY-15097', 'NCI60_003870', 'SY051702', 'EU-0100740', 'M2131', 'NS00014642', 'SW196616-2', 'M 6760', 'S00115', ""3,3',4',5,5',7-hexahydroxy-(8CI)- flavone"", 'A829320', 'Q951449', 'C07E0ED2-ABF6-4BD3-A2B2-A98CAEF20FD1', 'Myricetin, primary pharmaceutical reference standard', 'Q-100601', 'SR-01000076005-1', 'SR-01000076005-6', 'BRD-K43149758-001-04-5', '3,3&prime;,4&prime;,5,5&prime;,7-Hexahydroxyflavone', 'Cannabiscetin; HSDB 7682; HSDB7682; HSDB-7682', '3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-7-one', '3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one #', '4H-1-Benzopyran-4-one,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-', 'FT-0672573', 'myricetin', 'Myricetin', '529-44-2']"	318.037567	-0.9894100000000003	missing	mcebio	pluskal_mce_1D3_F2_id
DKNWSYNQZKUICI-UHFFFAOYSA-N	DKNWSYNQZKUICI	NC12CC3CC(CC(C3)C1)C2	NC12CC3CC(CC(C3)C1)C2	amantadine	['amantadine', '1-Adamantanamine', '768-94-5', 'adamantan-1-amine', '1-Adamantylamine', '1-Aminoadamantane', 'Adamantanamine', 'Adamantylamine', 'Aminoadamantane', 'Amantidine', 'Pk-merz', 'Adamantamine', 'Symadine', '1-Adamantamine', 'Amantadina', 'Amantadinum', 'adamantan-1-ylamine', 'Gocovri', 'Amantadinum [INN-Latin]', 'Amantadina [INN-Spanish]', '1-Aminotricyclo(3.3.1.1(sup 3,7))decane', 'NSC 341865', 'HSDB 3202', 'TCMDC-125869', '1-adamantaneamine', 'Tricyclo(3.3.1.1(3,7))-decan-1-amine', 'EINECS 212-201-2', 'UNII-BF4C9Z1J53', 'MFCD00074732', 'Amantadine (INN)', 'Tricyclo(3.3.1.1(sup 3.7))decan-1-amine', 'NSC-341865', 'BRN 2204333', 'BF4C9Z1J53', 'CHEBI:2618', 'Tricyclo(3.3.1.13,7)decan-1-amine', 'DTXSID8022117', '1 Aminoadamantane', 'Tricyclo[3.3.1.1(3,7)]decan-1-amine', 'Tricyclo(3.3.1.1(sup 3,7))decan-1-amine', 'CHEMBL660', '1-AMINOADAMANTANE-D15', 'DTXCID502117', 'EC 212-201-2', 'NSC341865', '(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]decan-1-Amine', '768-94-5 (FREE BASE)', 'NCGC00015036-03', 'Tricyclo[3.3.1.13,7]decan-1-amine', 'Tricyclo[3.3.1.13,7]decane-1-amine', 'AMANTADINE [INN]', 'Amantadine Base', 'tricyclo[3.3.1.1(3,7)]decan-1-ylamine', 'tricyclo[3.3.1.1(3,7)]decane-1-amine', 'Amantadinum (INN-Latin)', 'Amantadina (INN-Spanish)', 'Amantadine [INN:BAN]', 'AMANTADINE (MART.)', 'AMANTADINE [MART.]', 'Amant', 'CAS-768-94-5', 'tricyclo(3.3.1.1(3,7))decan-1-amine', 'tricyclo(3.3.1.1(3,7))decane-1-amine', 'tricyclo(3.3.1.1(3,7))decan-1-ylamine', '40933-03-7', 'tricyclo[3.3.1.1~3,7~]decan-1-amine', 'ADAMANTANE,1-AMINO', 'adamantaneamine', 'adamantyl amine', 'AmantadineHCl', '1-admantaneamine', '1-Amantadine', '1-adamantanylamine', '1-adamantyl amine', 'Adamant-1-ylamine', '1-amino-adamantane', 'adamantane-1-amine', 'Mantadine (Salt/Mix)', 'Symmetrel (Salt/Mix)', '1-AMINOTRICYCLO', 'Spectrum_000030', 'AMANTADINE [MI]', 'Tricyclo[3.3.1.1^3,7]decan-1-amine', 'Prestwick0_000407', 'Prestwick1_000407', 'Prestwick2_000407', 'Prestwick3_000407', 'Spectrum2_000081', 'Spectrum3_000291', 'Spectrum4_000134', 'Spectrum5_000772', '1-Adamantylamine, 97%', 'AMANTADINE [HSDB]', 'Lopac-A-1260', 'Tricyclo[3.3.1.1(sup3,7)]decan-1-amine', 'AMANTADINE [VANDF]', 'SCHEMBL4098', 'AMANTADINE [WHO-DD]', 'NCIOpen2_001059', 'Lopac0_000004', 'Oprea1_248648', 'BSPBio_000334', 'BSPBio_001570', 'BSPBio_001822', 'KBioGR_000548', 'KBioSS_000390', 'BIDD:GT0757', 'DivK1c_000815', 'Exp-105-1 (Salt/Mix)', 'SPBio_000002', 'SPBio_002273', 'BPBio1_000368', 'GTPL4128', 'SCHEMBL2619248', 'SCHEMBL15672299', 'SCHEMBL20409394', 'SCHEMBL21309814', 'SCHEMBL21310017', 'SCHEMBL23419027', 'KBio1_000815', 'KBio2_000390', 'KBio2_002958', 'KBio2_005526', 'KBio3_001322', 'NINDS_000815', '(3R,5S,7s)-Adamantan-1-amine', '1-Adamantamine(1-Aminoadamantane)', 'HMS1791O12', 'HMS1989O12', 'HMS3604O07', 'HMS3887I19', 'BCP09869', 'HY-B0402', 'STR04703', 'Tox21_110068', 'BDBM50033369', 's5499', 'AKOS000113994', 'AKOS000119324', 'AKOS007930692', 'AKOS015935124', 'Tox21_110068_1', 'CCG-204100', 'CS-W008656', 'DB00915', 'SDCCGSBI-0049993.P005', 'IDI1_000815', 'NCGC00015036-01', 'NCGC00015036-02', 'NCGC00015036-04', 'NCGC00015036-05', 'NCGC00015036-06', 'NCGC00015036-07', 'NCGC00015036-08', 'NCGC00015036-09', 'NCGC00015036-11', 'NCGC00015036-13', 'NCGC00015036-24', 'NCGC00162039-01', 'NCGC00162039-02', 'NCGC00162039-03', 'NCGC00162039-04', 'NCGC00179597-01', '1ST10021', 'AC-25879', 'ADS-5102, EXP 105-1', 'AS-14215', 'BP-13040', 'SY017655', '1-Adamantanamine (purified by sublimation)', 'SBI-0049993.P004', 'WLN: L66 B6 A B- C 1B ITJ BZ', 'AB00514655', 'FT-0607338', 'NS00007702', 'EN300-33893', 'C06818', 'D07441', 'AB00053414-14', 'AB00053414-16', 'AB00053414_17', 'AB00053414_18', 'AB01275427-01', 'A838887', 'AE-641/01634060', 'L000868', 'Q409761', 'J-650234', 'W-104338', 'BRD-K70330367-003-01-2', 'BRD-K70330367-003-03-8', 'Q27453436', 'F0001-1962', 'InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H', 'NSC83653', 'ACT02873', 'STK298781', '665-66-7', 'Amantadine (hydrochloride)', 'Amantadine hydrochloride', '1-Adamantanamine hydrochloride', 'Amantadine HCl', 'Symmetrel', 'adamantan-1-amine hydrochloride', '1-Aminoadamantane hydrochloride', '1-Adamantylamine hydrochloride', 'Adamantanamine hydrochloride', 'Amazolon', 'Midantan', 'Midantane', 'Mydantane', 'Virofral', 'Influenol', 'Mantadix', 'Trivaline', 'Amantan', 'Virasol', 'Viregyt', 'Virosol', '1-Adamantanamine, hydrochloride', 'Adamantylamine hydrochloride', 'Aminoadamantane hydrochloride', 'Adamantine hydrochloride', 'Exp-105-1', '1-Adamantanamine HCl', 'EXP 105-1', 'NSC 83653', 'Osmolex', 'MFCD00074723', 'NSC-83653', 'adamantan-1-amine;hydrochloride', 'MLS000028731', 'GP 38026', 'M6Q1EO9TD0', 'Tricyclo[3.3.1.13,7]decan-1-amine, hydrochloride', 'ADS-5102', 'Amantadine hydrochloride (Symmetrel)', 'Tricyclo(3.3.1.1(sup 3,7))decan-1-amine, hydrochloride', 'SMR000059204', '665-66-7 (HCL)', 'Tricyclo(3.3.1.13,7)decan-1-amine, hydrochloride', 'adamantan-1-aminium chloride', 'CHEBI:2619', '1-Adamantanamine hydrochloride;1-Adamantylamine hydrochloride;1-Aminoadamantane hydrochloride', '1-Adamantanaminehydrochloride', '1-Aminoadamantene hydrochloride', 'EINECS 211-560-2', 'UNII-M6Q1EO9TD0', 'Cerebramed', 'Adamine', 'Hofcomant', 'Lysovir', 'Mantadan', 'Mantadine', 'Nurelin', 'Adamin', 'AI3-52211', 'SR-01000075353', 'Symmetrel (TN)', 'Osmolex er (TN)', 'Gocovri (TN)', 'Amantadinehydrochloride', 'Amantadine hydrochloride [USAN:USP:JAN]', 'Opera_ID_671', 'Adamantamine hydrochloride', 'EC 211-560-2', 'adamantyl amine hydrochloride', '1-Adamantanamin Hydrochlorid', 'C10H17N.HCl', 'CHEMBL1569', 'SCHEMBL40713', 'adamantan-1-aminehydrochloride', 'MLS002153257', 'MLS003899199', 'SPECTRUM1500110', 'HY-B0402A', '1-aminoada- mantane hydrochloride', 'AMY3568', 'DTXSID50874031', 'N04BB01', 'HMS1920A19', 'Pharmakon1600-01500110', 'ADS-5101', 'ALBB-013871', 'BCP11857', 'STR01017', 'Tox21_500004', 'AMANTADINE HYDROCHLORIDE [MI]', 'CCG-38899', 'HB0109', 'NSC755860', 's2451', 'Tricyclo[3.3.1.13, hydrochloride', 'Amantadine hydrochloride (JP17/USP)', 'AMANTADINE HYDROCHLORIDE [JAN]', 'AKOS015900347', 'AKOS015951188', 'AC-8689', 'AMANTADINE HYDROCHLORIDE [USAN]', 'LP00004', 'NC00489', 'NSC-755860', 'AMANTADINE HYDROCHLORIDE [MART.]', 'AMANTADINE HYDROCHLORIDE [VANDF]', '1-adamantylammonium;1-Adamantanamine HCl', 'AMANTADINE HYDROCHLORIDE [USP-RS]', 'AMANTADINE HYDROCHLORIDE [WHO-DD]', 'NCGC00093531-01', 'NCGC00093531-02', 'NCGC00093531-03', 'NCGC00093531-04', 'NCGC00260689-01', 'BA166177', 'SMR001370746', 'A0588', 'EU-0100004', 'FT-0622248', 'SW219892-1', '(3R,5S,7s)-Adamantan-1-amine hydrochloride', 'AMANTADINE HYDROCHLORIDE [ORANGE BOOK]', 'EN300-17255', 'A 1260', 'AMANTADINE HYDROCHLORIDE [EP MONOGRAPH]', 'AMANTADINE HYDROCHLORIDE [USP MONOGRAPH]', 'C07939', 'D00777', 'F15409', 'WLN: L66 B6 A B- C 1B ITJ BZ &GH', 'A835493', 'J-650095', 'J-650235', 'Q-200621', 'SR-01000075353-1', 'Tricyclo[3.3.1.1 3,7]decan-1-amine hydrochloride', 'Tricyclo[3.3.1.13,7]decan-1-amine hydrochloride', 'Q27105739', 'F3111-1111', 'Z1522567174', 'Tricyclo(3.3.1.13,7)decan-1-amine, hydrochloride (1:1)', 'Amantadine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Amantadine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Amantadine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1-Aminoadamantane hydrochloride; 1-Adamantanamine hydrochloride; 1-Adamantylamine hydrochloride', '1-Adamantanamine hydrochloride; 1-Adamantylamine hydrochloride; 1-Aminoadamantane hydrochloride', 'amantadine', 'Amantadine (hydrochloride)', '665-66-7']	151.1361	1.9139	positive	mcebio	pluskal_mce_1D3_F2_id
KJXSIXMJHKAJOD-LSDHHAIUSA-N	KJXSIXMJHKAJOD	O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O	O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O	Dihydromyricetin	"['Dihydromyricetin', 'Ampelopsin', '27200-12-0', 'Ampeloptin', '(+)-Dihydromyricetin', '(+)-Ampelopsin', '(2r,3r)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one', 'Telocapil', 'Myriceline spe', ""Flavanone, 3,3',4',5,5',7-hexahydroxy-"", '4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, (2R-trans)-', '(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one', 'KD8QND6427', 'CHEBI:28429', '4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, (2R,3R)-', '(2R,3R)-2,3-dihydro-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one', ""(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone"", 'Ampelopsin (flavanol)', ""(2R,3R)-3,3',4',5,5',7-hexahydroxy-2,3-dihydroflavanonol"", 'dihydro-myricetin', 'Ampelopsin;Ampeloptin', '(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one', 'C15H12O8', 'UNII-KD8QND6427', 'MFCD00189451', ""3,3',4',5,5',7-Hexahydroxy-2,3-dihydroflavanonol"", 'AMPELOPSIN [MI]', '(2r,3r)-dihydromyricetin', 'Dihydromyricetin (diH-Myr)', '(2R-trans)-2,3-Dihydro-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one', 'Dihydromyricetin (Ampeloptin)', 'SCHEMBL723736', 'DIHYDROMYRICETIN [INCI]', 'CHEMBL3348861', 'DTXSID50181676', 'BDBM212434', 'HMS3884B17', 'Dihydromyricetin, >=98% (HPLC)', 'HY-N0112', 'Dihydromyricetin, analytical standard', 's2399', 'AKOS022168215', 'AC-8004', 'CCG-267699', 'CS-3809', 'NCGC00346604-01', 'AS-71702', 'D5464', 'NS00122868', 'SW219328-1', 'C02906', 'A818952', 'Q422305', '2B89FBAC-4DD1-44C9-BE2A-9D0C173BDFD8', 'Q-100341', '(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one', 'Dihydromyricetin - Ampeloptin', 'Ampelopsin; Ampeloptin', 'Dihydromyricetin', 'Dihydromyricetin', '27200-12-0']"	320.053217	-1.9919800000000003	missing	mcebio	pluskal_mce_1D3_F2_id
KFQYTPMOWPVWEJ-INIZCTEOSA-N	KFQYTPMOWPVWEJ	CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1	CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1	Rotigotine	['Rotigotine', '99755-59-6', 'Neupro', 'Leganto', 'SPM 962', 'Rotigotine CDS Patch', '(S)-6-(propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'SPM-962', 'UNII-87T4T8BO2E', '87T4T8BO2E', 'DTXSID5046772', '(6S)-6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol', 'N 0923', 'CHEMBL1303', '(-)-(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol', '(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', 'DTXCID3026772', 'HSDB 8254', '99755-59-6 (free base)', 'N-0437', '(6s)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol', 'NCGC00168748-01', 'ROTIGOTINE (MART.)', 'ROTIGOTINE [MART.]', '1-naphthalenol, 5,6,7,8-tetrahydro-6-(propyl (2-(2-thienyl)ethyl)amino-(6S)-', 'ROTIGOTINE (USP-RS)', 'ROTIGOTINE [USP-RS]', '(2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol', 'ROTIGOTINE (EP MONOGRAPH)', 'ROTIGOTINE [EP MONOGRAPH]', 'ROTIGOTINE (USP MONOGRAPH)', 'ROTIGOTINE [USP MONOGRAPH]', 'Rotigotine CDS', '(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol', '(S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7,8-tetrahydro-naphthalen-1-ol', '1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO-(6S)-', 'Rotigotine [INN]', 'CAS-99755-59-6', 'Neupro (TN)', 'UNII-5QTR54Z0E1', 'rotigotinum', 'Rotigotina', 'Rotigotine [USAN:INN:BAN]', '(S)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthol', '6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol', '(6S)-6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', '(6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol', 'SPM-936', 'SPM-937', '(6S)-rotigotine', 'R5F', 'ROTIGOTINE [MI]', 'ROTIGOTINE [JAN]', 'ROTIGOTINE [USAN]', 'ROTIGOTINE [VANDF]', 'ROTIGOTINE [WHO-DD]', 'GTPL941', 'Rotigotine (JAN/USAN/INN)', 'ROTIGOTINE [EMA EPAR]', '(-)-N-0437', 'SCHEMBL1088585', 'ROTIGOTINE [ORANGE BOOK]', 'N04BC09', 'CHEBI:135351', 'KFQYTPMOWPVWEJ-INIZCTEOSA-N', 'HMS3885D17', 'EX-A1164', 'Tox21_112627', 'BDBM50123626', 'MFCD00870193', 's4274', 'AKOS016340728', 'Tox21_112627_1', 'AC-3547', 'CCG-267650', 'CS-0376', 'DB05271', 'SS-4572', 'NCGC00168748-02', 'HY-75502', 'NS00122814', 'R0220', 'SW220014-1', 'D05768', 'F13103', 'A846076', 'EN300-26189697', 'Q411985', 'J-502471', '(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', '(6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'N-0923', 'N-0437; N-0923', 'Rotigotine', 'Rotigotine', '99755-59-6']	315.165685	3.639160000000003	positive	mcebio	pluskal_mce_1D3_F2_id
AOJJSUZBOXZQNB-TZSSRYMLSA-N	AOJJSUZBOXZQNB	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O	doxorubicin	['doxorubicin', 'Adriamycin', '23214-92-8', 'Adriablastin', 'Doxil', 'Doxorubicine', 'Adriblastina', 'Doxorubicinum', '14-Hydroxydaunomycin', 'Hydroxydaunorubicin', 'Doxorubicina', '14-Hydroxydaunorubicine', 'Adriamycin semiquinone', 'Doxorubicine [INN-French]', 'Doxorubicinum [INN-Latin]', 'Doxorubicina [INN-Spanish]', 'CCRIS 739', 'HSDB 3070', 'NCI-C01514', 'NDC 38242-874', 'EINECS 245-495-6', 'FI 106', 'CHEBI:28748', 'UNII-80168379AG', 'NSC-759155', 'CHEMBL53463', 'Caelyx (liposomal doxorubicin)', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-', '80168379AG', 'DTXSID8021480', '(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl-(3-amino-2,3,6-tridesoxy-alpha-L-lyxo-hexopyranosid)', '(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(8S,10S)-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(8S,10S)-10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', '1,2,3,4,6,11-Hexahydro-4beta,5,12-trihydroxy-4-(hydroxyacetyl)-10-methoxy-6,11-dioxonaphthacen-1beta-yl-3-amino-2,3,6-trideoxy-alpha-L-lyxohexopyranoside', 'ADR', 'ADM', 'Doxorubicine (INN-French)', 'Doxorubicinum (INN-Latin)', 'NSC-123127', 'Doxorubicina (INN-Spanish)', 'DOXORUBICIN (MART.)', 'DOXORUBICIN [MART.]', '(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione', '(8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione', 'Doxorubicin [USAN:INN:BAN]', 'ThermoDox', 'hydroxydaunomycin', 'MLS000028393', 'DM2', 'Doxorubicin-hLL1', '(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-(methyloxy)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-', 'Adriblastina (TN)', 'Doxorubicin-P4/D10', 'Doxorubicin (USAN/INN)', 'VALRUBICIN IMPURITY, DOXORUBICIN (USP IMPURITY)', 'VALRUBICIN IMPURITY, DOXORUBICIN [USP IMPURITY]', 'Doxorubicin-hLL1 conjugate', 'doxorrubicina', 'Doxorubicin-P4/D10 conjugate', 'Hydroxyldaunorubicin', 'Hydroxyl Daunorubicin', 'NSC123127', 'DOXORUBICIN [MI]', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', 'Prestwick0_000438', 'Prestwick1_000438', 'Prestwick2_000438', 'Prestwick3_000438', 'DOXORUBICIN [INN]', 'DOXORUBICIN [HSDB]', 'DOXORUBICIN [USAN]', 'Probes1_000151', 'Probes2_000129', 'DOXORUBICIN [VANDF]', 'SCHEMBL3243', 'BSPBio_000456', 'BSPBio_001031', 'DOXORUBICIN [WHO-DD]', '10-((3-Amino-2,3,6-trideoxy-D-lyxohexopyranosyl)oxy)-8-glycolcyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', 'SPBio_002395', '(8S-cis)-10-', 'BPBio1_000502', 'cid_443939', 'DTXCID301480', 'GTPL7069', 'Valrubicin impurity, doxorubicin', 'BDBM22984', 'BDBM32022', 'L01DB01', 'AOJJSUZBOXZQNB-TZSSRYMLSA-N', 'HMS2089H06', '(8S,10S)-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-8-GLYCOLOYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-5,12-NAPHTHACENEDIONE', '5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, (8S-CIS)-', 'GR-319', 'HY-15142A', 'LMPK13050001', 'AKOS015951330', 'Conjugate of doxorubicin with humanized monoclonal antibody LL1 against CD74', 'Conjugate of doxorubicin with monoclonal antibody P4/D10 against GP120', 'DB00997', 'SMP1_000106', 'NCGC00024415-35', 'NCGC00024415-37', 'NCGC00024415-38', 'NCGC00024415-40', 'NCGC00024415-41', 'NCGC00024415-42', 'NCGC00024415-61', 'BP-23114', 'NS00002473', '(8S,10S)-10', '(8S,10S)-10-', 'C01661', 'D03899', 'EN300-120698', 'Epirubicin hydrochloride impurity, doxorubicin-', 'H11954', 'Q18936', 'A816625', 'BRD-K92093830-003-04-3', 'BRD-K92093830-003-25-8', 'EPIRUBICIN HYDROCHLORIDE IMPURITY C [EP IMPURITY]', 'DAUNORUBICIN HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'EPIRUBICIN HYDROCHLORIDE IMPURITY, DOXORUBICIN- [USP IMPURITY]', '(7S,9R)-7-[(2S,4S,5S,6S)-4-Amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone;hydrochloride', '(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(8S,10S)-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S,10S)-10-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(8S-cis)-10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroacetyl)-1-methoxy-5,12-naphthacenedione', '(8S-cis)-10-[(3-Amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione', '1,2,3,4,6,11-hexahydro-4beta,5,12-trihydroxy-4-(hydroxyacetyl)-10-methoxy-6, 11-Dioxonaphthacen-1beta-yl-3-amino-2,3,6-trideoxy-alpha-l-lyxohexopyranoside', '1392315-46-6', '5,12-naphthacenedione, 10-((3-Amino-2,3,6-trideoxy-alpha-l-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro- 6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', '5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)-', 'DOX', '(8S,10S)-10-(((2R,4S,5S,6S)-4-Amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracen', 'MFCD00869292', 'A14403', '25316-40-9', 'Doxorubicin (hydrochloride)', 'Doxorubicin Hydrochloride', 'Doxorubicin HCl', 'Rubex', 'Hydroxydaunorubicin hydrochloride', 'Adriacin', 'Caelyx', 'Doxorubicin (Adriamycin) HCl', 'ADRIAMYCIN HYDROCHLORIDE', 'ADRIAMYCIN, HYDROCHLORIDE', 'Adriablastina cs', 'Adriblastin', 'NSC 123127', 'hydroxydaunomycin hydrochloride', 'MLS001401460', '82F2G7BL4E', 'DTXSID3030636', 'ADM hydrochloride', '(8S,10S)-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', 'Lipodox', 'SMR000058570', 'Adriamycin PFS', 'Adriamycin RDF', 'DSSTox_CID_10636', 'DSSTox_RID_80678', 'DSSTox_GSID_45111', '(8S,10S)-10-{[(2R,4S,5S,6S)-4-AMINO-5-HYDROXY-6-METHYLOXAN-2-YL]OXY}-6,8,11-TRIHYDROXY-8-(2-HYDROXYACETYL)-1-METHOXY-5,7,8,9,10,12-HEXAHYDROTETRACENE-5,12-DIONE HYDROCHLORIDE', 'DTXCID1010636', 'Adrosal', 'Duxocin', 'Doxorubicin citric acid salt', 'MFCD00077757', 'Lipo-Dox', 'FI 6804', '(8S-cis)-10-[(3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxynaphthacene-5,12-dione hydrochloride', 'SR-01000003049', 'C27H29NO11.HCl', 'KW-125', 'UNII-82F2G7BL4E', 'Resmycin', 'CCRIS 740', 'doxorubicin.HCl', 'Doxorubicin hydrochloride [JAN]', 'Doxorubicin, HCl', 'Adriamycin (TN)', 'Adriacin (TN)', '(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranoside hydrochloride', '(8S,10S)-10-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', '(8S-cis)-10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxynaphthacene-5,12-dione hydrochloride', 'Prestwick_188', 'EINECS 246-818-3', 'Doxorubicin hydrochloride [USP:JAN]', 'Doxil (TN)', 'Rubex (TN)', 'CPD000058570', 'Adriblastina hydrochloride', 'ADRIAMYCIN [IARC]', 'Doxorubicini hydrochloridum', 'NCGC00163543-01', 'SCHEMBL3242', 'CAS-25316-40-9', 'MLS000049969', 'MLS000049970', 'MLS000049971', 'MLS000070047', 'MLS000392861', 'MLS000392871', 'MLS000392881', 'MLS000392891', 'MLS000392901', 'MLS000759533', 'MLS001055359', 'Doxorubicin Hydrochloride,(S)', 'CHEMBL359744', 'CHEBI:31522', 'Doxorubicin hydrochloride- Bio-X', 'Liposomal doxorubicin hydrochloride', 'BCPP000429', 'HMS1569G18', 'KUC110341C', 'EX-A1337', 'Tox21_110050', 'Tox21_112061', 'Tox21_202483', 'Adriamycin (Doxorubicin Hydrochloride', 'HB4183', 's1208', 'AKOS007930231', 'AKOS015920241', 'Doxorubicin hydrochloride (JP17/USP)', 'Tox21_110050_1', 'BCP9000237', 'CCG-100975', 'CS-1239', 'NC00225', '2-Chloro-4-fluorobenzenesulphonylchloride', 'DOXORUBICIN HYDROCHLORIDE [MART.]', 'DOXORUBICIN HYDROCHLORIDE [VANDF]', 'DOXORUBICIN HYDROCHLORIDE LIPOSOME', 'NCGC00014486-01', 'NCGC00024415-33', 'NCGC00024415-36', 'NCGC00260032-01', 'NCGC00263918-03', '(8S,10S)-10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione hydrochloride', 'AS-31687', 'BD164391', 'DOXORUBICIN HYDROCHLORIDE [USP-RS]', 'DOXORUBICIN HYDROCHLORIDE [WHO-DD]', 'DOXORUBICIN HYDROCHLORIDE [WHO-IP]', 'HY-15142', 'KSC-230-184-1', 'DOXORUBICIN HYDROCHLORIDE [EMA EPAR]', 'D01275', 'DOXORUBICIN HYDROCHLORIDE [EP MONOGRAPH]', 'DOXORUBICIN HYDROCHLORIDE [ORANGE BOOK]', 'EN300-123444', 'DOXORUBICIN HYDROCHLORIDE [USP MONOGRAPH]', 'A817779', 'DOXORUBICIN HYDROCHLORIDE LIPOSOME [VANDF]', 'DOXORUBICINI HYDROCHLORIDUM [WHO-IP LATIN]', 'Doxorubicin hydrochloride, 98.0-102.0% (HPLC)', 'IMX-110 COMPONENT DOXORUBICIN HYDROCHLORIDE', 'LIPOSOMAL DOXORUBICIN HYDROCHLORIDE [WHO-DD]', 'SR-01000003049-5', 'Q27032359', 'SR-01000003049-10', 'Z1557399790', 'Doxorubicin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Doxorubicin hydrochloride, suitable for fluorescence, 98.0-102.0% (HPLC)', 'Doxorubicin Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Doxorubicin hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(8S,10S)-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dionehydrochloride', '(8S,10S)-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-8-GLYCOLOYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-5,12-NAPHTHACENEDIONE HYDROCHLORIDE', '10-[(3-Amino-2,3,6-trideoxy-?-L-lyxohexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-5,12-naphthacenedione hydrochloride', '10-[(3-Amino-2,3,6-trideoxy-alpha-L-lyxohexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-5,12-naphthacenedione hydrochloride', '5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYLACETYL)-1-METHOXY-, HYDROCHLORIDE (8S-CIS)-', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S,10S)-', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S-cis)-', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxylacetyl)-1-methoxy-, hydrochloride (8S-cis)-', 'Hydroxydaunorubicin (hydrochloride)', 'doxorubicin', 'Doxorubicin (hydrochloride)', '25316-40-9']	543.174061	-1.714189999999998	both	mcebio	pluskal_mce_1D3_F2_id
UACOQEQOBAQRDQ-UHFFFAOYSA-N	UACOQEQOBAQRDQ	CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1	Etebenecid	['Etebenecid', '1213-06-5', 'Ethebenecid', 'Ethebenecide', 'Urelim', '4-[(Diethylamino)sulfonyl]benzoic acid', '4-Diethylsulfamoyl-benzoic acid', 'Etebenecidum', '4-(diethylsulfamoyl)benzoic acid', 'Etamid', '4-(N,N-diethylsulfamoyl)benzoic acid', 'p-(Diethylsulfamoyl)benzoic acid', 'N,N-Diethyl-p-sulfamoylbenzoic acid', 'p-Diethylsulfamoylbenzoic acid', '4-((Diethylamino)sulfonyl)benzoic acid', '4-Carboxy-N,N-diethylbenzenesulfonamide', 'p-Carboxy-N,N-diethylbenzenesulfonamide', 'BENZOIC ACID, p-(DIETHYLSULFAMOYL)-', 'NSC 49467', 'Benzoic acid, 4-[(diethylamino)sulfonyl]-', 'NSC-49467', 'Benzoic acid, 4-((diethylamino)sulfonyl)-', 'DTXSID7023011', 'NCGC00160437-01', '4413I5098G', 'Etebenecid [INN]', 'DTXCID003011', 'Etebenecida', 'Etebenecide', 'Etebenecide [INN-French]', 'Etebenecidum [INN-Latin]', 'Etebenecida [INN-Spanish]', 'SMR000685799', 'CAS-1213-06-5', 'Etebenecid [INN:BAN]', 'EINECS 214-925-4', 'BRN 2812421', 'UNII-4413I5098G', 'N,N-DIETHYL-4-SULFAMOYLBENZOIC ACID', 'ETHEBENECID [MI]', 'ETEBENECID [WHO-DD]', 'p-Diethylsulfamylbenzoic acid', 'Oprea1_182805', 'MLS000881133', 'MLS000881184', 'IFLab1_005538', 'SCHEMBL1643610', 'CHEMBL1705586', 'CHEBI:135060', 'HMS1427L16', 'HMS2992H15', 'HY-B0939', 'NSC49467', 'Tox21_111810', 'MFCD00020373', 'STK501236', 'AKOS000112051', 'Tox21_111810_1', 'AT24937', 'CCG-213930', 'IDI1_010941', 'NCGC00160437-03', 'LS-02333', 'N,N-DIETHYL-4-SULFAMOYLBENZOICACID', 'NS00023959', 'EN300-00397', 'AB00865141_06', 'A891819', 'AQ-390/42869863', 'SR-01000833862', 'SR-01000833862-3', 'BRD-K24443618-001-08-6', 'Q27258685', 'Z53036662', 'F1386-0327', 'ALBB-006583', 'BB 0237914', 'FT-0679227', 'Etebenecid', 'Etebenecid', '1213-06-5']	257.072179	1.2525800000000002	negative	mcebio	pluskal_mce_1D3_F2_id
PLIGPBGDXASWPX-UHFFFAOYSA-N	PLIGPBGDXASWPX	CN(C)CCCn1c2c(CCCCCC2)c2ccccc21	CN(C)CCCn1c2c(CCCCCC2)c2ccccc21	Iprindole	['Iprindole', '5560-72-5', 'Pramindole', 'Galatur', 'Prondol', 'Tertran', 'WY-3263', '1-(3-Dimethylaminopropyl)-2,3-hexamethyleneindole', 'NSC 169449', 'NSC-169449', '69U0IKR8FP', '3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylpropan-1-amine', '5H-Cyclooct(b)indole-5-propanamine, 6,7,8,9,10,11-hexahydro-N,N-dimethyl-', '5-(3-(Dimethylamino)propyl)-6,7,8,9,10,11-hexahydro-5H-cyclooct(b)indole', 'NSC169449', '5H-Cyclooct(b)indole, 5-(3-(dimethylamino)propyl)-6,7,8,9,10,11-hexahydro-', '5H-Cyclooct[b]indole-5-propanamine, 6,7,8,9,10,11-hexahydro-N,N-dimethyl-', 'Iprindolum', 'Iprindol', 'Iprindol [INN-Spanish]', 'Iprindolum [INN-Latin]', '5-[3-(Dimethylamino)propyl]-6,7,8,9,10,11-hexahydro-5H-cyclooct[b]indole', '5H-Cyclooct[b]indole, 5-[3-(dimethylamino)propyl]-6,7,8,9,10,11-hexahydro- (8CI); 5-[3-(Dimethylamino)propyl]-6,7,8,9,10,11-hexahydro-5H-cyclooct[b]indole; NSC 169449; Pramindole; Tertran', 'Wy-3263 (VAN)', 'EINECS 226-933-5', 'UNII-69U0IKR8FP', 'BRN 1386299', 'Iprindole [USAN:INN:BAN]', 'IPRINDOLE [INN]', 'IPRINDOLE [MI]', 'Iprindole (USAN/INN)', 'IPRINDOLE [USAN]', 'CHLORAMINETTRIHYDRATE', 'IPRINDOLE [WHO-DD]', 'Oprea1_812073', 'SCHEMBL49509', 'CHEMBL126224', 'BDBM81448', 'DTXSID80204145', 'CHEBI:135177', 'NSC_21722', 'PDSP1_001610', 'PDSP2_001594', 'AKOS040755577', 'DB13496', 'HY-12392', 'MS-24057', 'CAS_5560-72-5', 'WLN: T B658 HN&&TJ H3N1&1', 'WLN: T C658 BN&&TJ B3N1&1', 'CS-0011246', 'NS00033351', 'D04605', 'G12555', '5H-Cyclooct[b]indole,7,8,9,10,11-hexahydro-', 'L001038', 'Q904673', '5-[3-(Dimethylamino)propyl]-6,8,9,10,11-hexahydro-5H-cyclooct[b]indole', '5H-Cyclooct[b]indole,7,8,9,10,11-hexahydro-5-(3-dimethylaminopropyl)-', '5H-Cyclooct[b]indole-5-propanamine,7,8,9,10,11,hexahydro-N,N-dimethyl-', '5H-Cyclooct[b]indole-5-propanamine,7,8,9,10,11-hexahydro-N,N-dimethyl-', '(3-{5H,6H,7H,8H,9H,10H,11H-CYCLOOCTA[B]INDOL-5-YL}PROPYL)DIMETHYLAMINE', '{5-[3-(Dimethylamino)propyl]-6,7,8,9,10,} {11-hexahydro-5H-cyclooct[b]indole}', '{5H-Cyclooct[b]indole,} {5-[3-(dimethylamino)propyl]-6,7,8,9,10,11-hexahydro-}', '{5H-Cyclooct[b]indole,} 6,7,8,9,10, 11-hexahydro-5-(3-dimethylaminopropyl)-', '{5H-Cyclooct[b]indole-5-propanamine,} 6,7,8,9,10, 11,hexahydro-N,N-dimethyl-', '{5H-Cyclooct[b]indole-5-propanamine,} 6,7,8,9,10,11-hexahydro-N, N-dimethyl-', '3-(6,7,8,9,10,11-Hexahydro-5H-cycloocta[b]indol-5-yl)-N,N-dimethyl-1-propanamine', '3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethyl-propan-1-amine', '5H-Cyclooct(b)indole, 6,7,8,9,10,11-hexahydro-5-(3-dimethylaminopropyl)-', 'N-(3-(6,7,8,9,10,11-Hexahydro-5H-cycloocta[b]indol-5-yl)propyl)-N,N-dimethylamine', 'N-[3-(6,7,8,9,10,11-Hexahydro-5H-cycloocta[b]indol-5-yl)propyl]-N,N-dimethylamine #', 'Iprindole', 'Iprindole', '5560-72-5']	284.225249	3.7141600000000015	positive	mcebio	pluskal_mce_1D3_F2_id
XTEGVFVZDVNBPF-UHFFFAOYSA-N	XTEGVFVZDVNBPF	O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12	O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12	1,5-NAPHTHALENEDISULFONIC ACID	"['1,5-NAPHTHALENEDISULFONIC ACID', 'Naphthalene-1,5-disulfonic acid', '81-04-9', ""Armstrong's acid"", ""Armstrong's S acid"", '1,5-Naphthylene disulfonic acid', 'NSC 9588', '1,5-NaphthalenedisulfonicAcid', 'Naphthalene-1,5-disulphonic acid', 'E8FPK78470', 'NSC-9588', 'MFCD00003996', 'Napadisylic acid; Naphthalene-1,5-disulfonic acid', '1,5-Naphthalene Disulfonic Acid', 'EINECS 201-317-9', 'BRN 0619838', 'UNII-E8FPK78470', '21D', 'NAPADISYLIC ACID', 'SCHEMBL6242', 'CBDivE_012757', '29-68-5', '4-11-00-00561 (Beilstein Handbook Reference)', '1,5 naphthalenedisulfonic acid', ""ARMSTRONG'S ACID [MI]"", '1,5-napthalene disulfonic acid', '1,5-naphthalenedisulphonic acid', 'DTXSID5046982', 'naphthalene 1,5-disulfonic acid', 'CHEBI:30890', '1,5-naphthalene disulphonic acid', 'NSC9588', 'AKOS002378778', 'AT25161', 'AC-11268', 'AS-12837', 'SY014334', 'FT-0622474', 'N0763', 'NS00001971', 'HEXETIDINE IMPURITY D [ EP IMPURITUY]', 'A840027', 'Q-102773', 'Q3306063', ""1,5-Naphthalenedisulfonic acid; Armstrong's acid; NSC 9588; Napadisylic acid; Naphthalene-1,5-disulfonic acid"", 'STK016233', 'DB-028867', '6153-33-9', 'Mebhydrolin (napadisylate)', 'Mebhydrolin napadisylate', 'Diazoline', 'Mebhydrolin napadisilate', 'Omeril', 'Diazolin', 'Incidal', 'Mebhydroline Napadisylate', 'Mebhydroline 1,5-naphthalenedisulfonate salt', 'mebhydroline 1,5-naphthalenedisulfonate', '5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-1,5-disulfonic acid', 'O5G04RB25M', 'DTXSID3045566', 'Mebhydrolin 1,5-naphtalenedisulfonate', 'Mebhydroline 1,5-naphtalenedisulfonate', 'NCGC00017059-01', 'Diazolinum', 'Fabahistin', 'CAS-6153-33-9', 'Mebhydrolin napadisilate (JAN)', 'MEBHYDROLIN NAPADISILATE [JAN]', '5-benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole heminaphthalene-1,5-disulfonate', 'Mebhydrolinnapadisylate', 'EINECS 228-170-3', 'UNII-O5G04RB25M', 'diazo-line', 'Mebhydrolin napadisylate [JAN]', 'Prestwick_605', 'Mebhydrolinenapadisylate', 'SCHEMBL541584', 'CHEMBL1324326', 'DTXCID1025566', 'CHEBI:31803', 'HMS1569K12', 'HMS2096K12', 'HMS3713K12', 'HMS3887G19', 'HY-B1303', 'Tox21_110763', 'MFCD00083420', 's5018', 'AKOS015896405', 'CCG-220455', 'CS-4851', 'MEBHYDROLIN NAPADISILATE [WHO-DD]', 'AC-22580', 'AS-13277', 'DB-049899', 'FT-0650724', 'C75885', 'D01786', 'A833282', 'Q27285367', 'MEBHYDROLINE 1,5-NAPHTHALENEDISULFONATE SALT [MI]', 'Mebhydroline 1,5-naphthalenedisulfonate salt, analytical standard', '2-methyl-5-(phenylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole; naphthalene-1,5-disulfonic acid', '5-BENZYL-1,3,4,5-TETRAHYDRO-2-METHYL-2H-PYRIDO(4,3-B)INDOLE, 1,5-NAPHTHALENEDISULFONATE SALT', '1,5-NAPHTHALENEDISULFONIC ACID', 'Mebhydrolin (napadisylate)', '6153-33-9']"	287.97623	0.68876	negative	mcebio	pluskal_mce_1D3_F2_id
XDVGNIBMZHDZLL-GDQMVUAZSA-N	XDVGNIBMZHDZLL	CC(CCC(=O)CF)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	BSH-IN-1	['BSH-IN-1', '2553217-91-5', '(R)-5-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-fluorohexan-2-one', '(5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluorohexan-2-one', 'SCHEMBL24564487', 'AKOS040732670', 'MS-27031', 'HY-135659', 'CS-0113707', 'G17481', 'BSH-IN-1', 'BSH-IN-1', None]	408.303973	4.931900000000005	missing	mcebio	pluskal_mce_1D3_F2_id
HHHKFGXWKKUNCY-FHWLQOOXSA-N	HHHKFGXWKKUNCY	CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O	CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O	cilazapril	['cilazapril', '88768-40-5', 'Cilazapril anhydrous', 'Inhibace', 'Cilazaprilum', 'Vascace', 'Cilazapril (anhydrous)', 'Dynorm', 'Cilazapril hydrate', 'Cilazapril [INN]', 'Ro 34-2848', 'Anhydrous cilazapril', 'Cilazapril (INN)', 'Ro 31-2848', 'Inhibace (TN)', '6H-Pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, 9-(((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)octahydro-10-oxo-, (1S,9S)-', 'DTXSID1048629', 'Initiss', 'NCGC00182039-01', 'Cilazaprilum [Latin]', 'Ro-312848006', '8Q9454114Q', 'Cilazil', 'Inibace', '(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid', '(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid', 'Vascase', 'UNII-8Q9454114Q', 'Ro-312848', 'CILAZAPRIL [MI]', 'CILAZAPRIL [VANDF]', 'CILAZAPRIL [WHO-DD]', 'SCHEMBL24962', '6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylicacid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-,(1S,9S)-', 'CHEBI:3698', 'CHEMBL515606', 'GTPL6459', 'DTXCID8028555', 'HY-A0043', 'Tox21_112971', 'AC-269', 'AKOS015951168', 'DB01340', 'Ro34-2848', 'NCGC00182039-02', 'NCGC00182039-06', 'Ro-34-2848', '6H-Pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, 9-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)octahydro-10-oxo-, (1S-(1alpha,9alpha(R*)))-', 'CAS-88768-40-5', 'NS00009491', 'Ro 31-2848006', 'D07699', 'AB01565812_02', 'A916338', 'EN300-19766662', 'Q867350', 'RO-31-2848/006', 'BRD-K96177243-002-01-9', '(1S,9S)-9-(((S)-1-CARBOXY-3-PHENYLPROPYL)AMINO)OCTAHYDRO-10-OXO-6H-PYRIDAZINO(1,2-A)(1,2)DIAZEPINE-1-CARBOXYLIC ACID 9-ETHYL ESTER', '(1S,9S)-9-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid', '(1S,9S)-9-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic Acid', '(1S,9S)-9-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid', '(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid', '(5s,8s)-5-{[(1s)-1-ethoxycarbonyl-3-phenyl-propyl]-amino}-6-oxo-1,7-diazabicyclo[5.4.0]undecane-8-carboxylic acid', '6H-PYRIDAZINO(1,2-A)(1,2)DIAZEPINE-1-CARBOXYLIC ACID, 9-((1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)OCTAHYDRO-10-OXO-, MONOHYDRATE, (1S-(1.ALPHA.,9.ALPHA.(R*)))', '92077-78-6', 'Cilazapril (monohydrate)', 'CILAZAPRIL MONOHYDRATE', 'Justor', 'Ro 31-2848 monohydrate', '19KW7PI29F', 'Cilazapril (USAN)', '(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate', 'CILAZAPRIL [USAN]', 'Ro 31-2848/006', '(1S,9S)-9-(((S)-1-Carboxy-3-phenylpropyl)amino)octahydro-10-oxo-6H-pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid 9-ethyl ester monohydrate', 'Cilazapril [USAN:INN:BAN:JAN]', 'Cilazapril monohydrate (Inhibace)', 'UNII-19KW7PI29F', 'cilazapril.H2O', '(1S,9S)-9-[[(S)-1-Carboxy-3-phenylpropyl]amino]octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid 9-ethyl ester monohydrate', 'Cilazapril hydrate (JP17)', 'SCHEMBL24961', 'CILAZAPRIL HYDRATE [JAN]', 'HY-A0043A', 'CILAZAPRIL [EP MONOGRAPH]', 'DTXSID00238846', 'CHEBI:145568', 'CILAZAPRIL MONOHYDRATE [MI]', 's2081', 'AKOS015895976', 'CILAZAPRIL MONOHYDRATE [WHO-DD]', '6H-Pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, 9-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)octahydro-10-oxo-, monohydrate, (1S-(1alpha,9alpha(R*)))-', '6H-Pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, octahydro-9-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-10-oxo-, hydrate, (1S-(1-alpha,9-alpha(R*)))-', 'MS-27800', 'D01069', 'Q27252108', '(1S cis) 9-Aminooctahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid tert-butyl ester', '(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid hydrate', '(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid--water (1/1)', '6H-PYRIDAZINO(1,2-A)(1,2)DIAZEPINE-1-CARBOXYLIC ACID, 9-((1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)OCTAHYDRO-10-OXO-, MONOHYDRATE, (1S-(1.ALPHA.,9.ALPHA.A(R*)))-', 'cilazapril', 'Cilazapril (monohydrate)', '92077-78-6']	417.226371	1.54079	both	mcebio	pluskal_mce_1D3_F2_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Citric acid bp', 'Citric acid,hydrous', 'Citric acid, hydrous', 'INS NO.330', 'INS-330', '10402-15-0', 'E-330', 'Citric acid-[13C6]', 'Citric Acid (Anhydrous)', 'citric acid (Fragrance Grade)', 'Citric Acid (Industrial Grade)', 'BBL002530', 'STK286098', 'citric acid', 'Citric acid', '77-92-9']	192.027003	-1.2484999999999995	negative	mcebio	pluskal_mce_1D3_F3_id
NUIKTBLZSPQGCP-UHFFFAOYSA-N	NUIKTBLZSPQGCP	CCOc1c(OCC)cc(-c2nc(-c3c4CCC(NCCO)c4ccc3)no2)cc1	CCOc1c(OCC)cc(-c2nc(-c3c4CCC(NCCO)c4ccc3)no2)cc1	1094042-01-9	['1094042-01-9', 'CYM5442', 'CYM-5442', '2-({4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol', '2-((4-(5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)amino)ethanol', '2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol', '2-((4-(5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)amino)ethan-1-ol', 'CYM 5442', '2-({4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethanol hydrochloride', '2-(4-(5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-ylamino)ethanolhydrochloride', '2-({4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethanol', 'GTPL2928', 'SCHEMBL1413272', 'CHEMBL3922179', 'DTXSID70648731', 'EX-A903', 'CHEBI:188539', 'BDBM427452', 'BCP16797', 'MFCD12912402', 'US10544136, Compound 236', 'AKOS027250728', 'CYM-5442;CYM 5442', 'NCGC00370878-01', 'AC-35245', 'AS-16780', 'HY-10968', 'DB-104099', 'CS-0002981', 'CYM-5442, >=98% (HPLC)', 'NS00016782', 'N11214', 'A901194', 'SR-03000000521-1', 'Q27076958', '2-(4-(5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl amino) ethanol;CYM-5442', '1094042-01-9', 'CYM5442', '1094042-01-9']	409.200156	1.9759199999999992	positive	mcebio	pluskal_mce_1D3_F3_id
UKAUYVFTDYCKQA-VKHMYHEASA-N	UKAUYVFTDYCKQA	NC(CCO)C(=O)O	N[C@@H](CCO)C(=O)O	L-homoserine	['L-homoserine', '672-15-1', 'homoserine', '(2S)-2-amino-4-hydroxybutanoic acid', '(s)-2-amino-4-hydroxybutanoic acid', 'h-hoser-oh', '(S)-2-Amino-4-hydroxybutyric acid', '(s)-homoserine', 'Homoserine (VAN)', '119736-88-8', 'h-hse-oh', 'MFCD00063090', '2-Amino-4-hydroxybutyric acid', '(2S)-2-ammonio-4-hydroxybutanoate', '6KA95X0IVO', 'Butyric acid, 2-amino-4-hydroxy-, L-', 'Butanoic acid, 2-amino-4-hydroxy-, (S)-', 'CHEBI:15699', 'HSE', '2-amino-4-hydroxybutanoate', 'UNII-6KA95X0IVO', '2-amino-4-hydroxy-Butyric acid', 'Isothreonine', '2-amino-4-hydroxybutyrate', 'NSC-206251', 'EINECS 211-590-6', 'NSC 206251', 'HOMOSERINE [MI]', 'HOMOSERINE, L-', 'bmse000040', '2-amino-4-hydroxy-Butyrate', 'SCHEMBL29649', 'CHEMBL11722', '2-amino-4-hydroxy-L-Butyrate', 'DTXSID5075159', '(S)-2-Amino-4-hydroxybutanoate', 'L-2-Amino-4-hydroxybutyric acid', '(S)-2-amino-4-hydroxy-Butanoate', '2-amino-4-hydroxy-L-Butyric acid', 'STR06869', 's3118', '(S)-2-amino-4-hydroxy-Butanoic acid', 'AKOS005146323', 'AKOS016015443', 'AC-5665', 'CS-W002292', 'DB04193', 'HY-W002292', 'S-2-AMINO-4-HYDROXYBUTYRIC ACID', '(S)-2-Amino-4-hydroxybutyric acid, Hse', 'BP-13218', 'L-Homoserine,labeledwith carbon-14(9ci)', 'DB-031336', 'AM20100617', 'H1030', 'NS00079749', 'EN300-75344', 'C00263', 'Butyric acid, 2-amino-4-hydroxy-, L- (8CI)', 'A835661', 'Q418214', 'Z1172369006', '09EC5004-E0F7-4325-B392-59A264DAF51F', 'ACT00045', '(S)-(-)-2-AMINO-4-HYDROXYBUTYRIC ACID', 'L-homoserine', 'L-Homoserine', '672-15-1']	119.058243	-1.2192999999999998	positive	mcebio	pluskal_mce_1D3_F3_id
QCDFBFJGMNKBDO-UHFFFAOYSA-N	QCDFBFJGMNKBDO	Oc1c(I)cc(Cl)c2cccnc12	Oc1c(I)cc(Cl)c2cccnc12	clioquinol	['clioquinol', '130-26-7', '5-Chloro-7-iodoquinolin-8-ol', 'Iodochlorhydroxyquin', 'Chinoform', 'Chloroiodoquin', '5-Chloro-7-iodo-8-quinolinol', '5-Chloro-8-hydroxy-7-iodoquinoline', 'Chloroiodoquine', 'Vioform', 'Iodochloroxyquinoline', 'Cliquinol', 'Iodochlorohydroxyquinoline', 'Chlorojodochin', 'Enteroquinol', 'Iodochloroquine', 'Iodochloroxine', 'Iodoenterol', '7-Iodo-5-chloroxine', 'Entero-Vioform', 'Iodochlorhydroxyquinoline', '5-Chloro-7-iodo-8-hydroxyquinoline', 'Iodoxyquinoline', 'Alchloquin', 'Barquinol', 'Budoform', 'Cifoform', 'Dermaform', 'Dioquinol', 'Domeform', 'Eczecidin', 'Enteroseptol', 'Enterozol', 'Enterseptol', 'Entrokin', 'Iodenterol', 'Lekosept', 'Mycoquin', 'Quinambicide', 'Quinoform', 'Rheaform', 'Amebil', 'Amoenol', 'Bactol', 'Emaform', 'Nioform', 'Rometin', 'Entero-Bioform', 'Iodochlorohydroxyquin', 'Hi-Enterol', 'Iodochlorhydroxyquinol', 'Hydriodide-enterol', 'Quin-O-Creme', 'Entero-Septol', 'Enterum locorten', '5-Chloro-7-iodo-quinolin-8-ol', 'Domeform-HC', '8-Quinolinol, 5-chloro-7-iodo-', '7-Iodo-5-chloro-8-hydroxyquinoline', 'Clioquinolum', 'Chloro-8-hydroxyiodoquinoline', 'Quinoform (antiseptic)', 'Vioform n.n.r.', 'Quinoline, chloro-8-hydroxyiodo-', '5-Chlor-7-jod-8-hydroxy-chinolin', 'Rheaform boluses', 'iodochlorhydroxyquinolone', 'NSC-3531', 'Chinoformum', 'Cliochinolum', 'MFCD00006787', '7BHQ856EJ5', 'Enterovalodon', 'Alioform', 'DTXSID7022837', 'Enteritan', 'Jodchloroxychinolinum', 'Oralcer', 'CHEBI:74460', 'Corque', 'Cortin', 'Iodo', 'Iodochloroxychinolinum', 'Cremo-quin', 'Entero-bio form', 'Entero-Vioformio', 'Ala-Quin', 'UAD Lotion', 'NSC-74938', 'NCGC00016391-05', 'Cliochinolo', 'CAS-130-26-7', 'Cliochinolo [DCIT]', 'TG2-36-2', 'Caswell No. 193', 'Formtone-HC', 'Quinoform (VAN)', 'Clioquinolum [INN-Latin]', 'DTXCID502837', 'loquinol', 'Vioformio', 'Hi-eneterol', 'Iodochlorhydroxyquin Cream', 'Vioform-Hydrocortisone Mild', 'SMR000058282', 'Rheaform Boluses (Veterinary)', 'CCRIS 6050', 'HSDB 6843', '5-Chlor-7-jod-8-hydroxy-chinolin [German]', 'SR-01000002987', 'NSC 3531', 'EINECS 204-984-4', 'EPA Pesticide Chemical Code 024001', 'BRN 0153637', 'UNII-7BHQ856EJ5', 'Linolasept', 'Clioquinol [USP:INN:BAN]', 'Cloquinol', 'AI3-16451', 'Clioquinol (CQ)', 'component of Hyquin', 'NSC 74938', 'Nystaform (Salt/Mix)', 'Clioquinol (USP/INN)', 'CLIOQUINOL [INN]', 'component of Formtone-HC', 'component of Heb-Cort V', 'Prestwick0_000886', 'Prestwick1_000886', 'Prestwick2_000886', 'Prestwick3_000886', 'CLIOQUINOL [HSDB]', 'Formtone-HC (Salt/Mix)', 'CLIOQUINOL [VANDF]', 'CHEMBL497', 'EC 204-984-4', 'cid_2788', 'CLIOQUINOL [MART.]', 'SCHEMBL3967', 'CLIOQUINOL [USP-RS]', 'CLIOQUINOL [WHO-DD]', 'NCIOpen2_009062', 'PBT-1', 'Oprea1_438281', 'BSPBio_000672', 'BSPBio_002466', '5-21-03-00294 (Beilstein Handbook Reference)', 'ksc-8-192', 'MLS000069389', 'MLS002454410', 'SPECTRUM1505114', 'SPBio_002891', 'BPBio1_000740', 'CLIOQUINOL [ORANGE BOOK]', 'component of Hyquin (Salt/Mix)', 'BDBM32188', 'IODOCHLORHYDROXYQUIN [MI]', 'CLIOQUINOL [EP MONOGRAPH]', 'NSC3531', 'WLN: T66 BNJ GG II JQ', 'CLIOQUINOL [USP MONOGRAPH]', 'HMS1570B14', 'HMS1648J07', 'HMS2093I12', 'HMS2097B14', 'HMS2230I20', 'HMS3372J20', 'HMS3714B14', 'KUC105859N', 'Pharmakon1600-01505114', 'component of Cort-Quin (Salt/Mix)', 'Tox21_110416', 'Tox21_200291', 'NSC759822', 'NYSTAFORM COMPONENT CLIOQUINOL', 's4601', '5-chloro-8-hydroxy-7-iodo-quinoline', 'component of Heb-Cort V (Salt/Mix)', 'AKOS000120779', 'Tox21_110416_1', 'AC-6792', 'CCG-213339', 'DB04815', 'FD10468', 'NSC-759822', 'CLIOQUINOL COMPONENT OF NYSTAFORM', 'SMP1_000073', 'IODOCHLORHYDROXYQUIN [GREEN BOOK]', 'NCGC00016391-01', 'NCGC00016391-02', 'NCGC00016391-03', 'NCGC00016391-04', 'NCGC00016391-06', 'NCGC00016391-07', 'NCGC00016391-08', 'NCGC00016391-09', 'NCGC00016391-10', 'NCGC00016391-13', 'NCGC00021665-03', 'NCGC00021665-04', 'NCGC00021665-05', 'NCGC00257845-01', 'S4601 5-Chloro-8-hydroxy-7-iodoquin', 'AS-14597', 'BC167259', 'HY-14603', 'SY051234', 'SBI-0206782.P001', 'AB00384254', 'NS00008116', '4-stearylamino-phenyl-trimethylam. metilsulf.', 'EN300-20836', 'Clioquinol, VETRANAL(TM), analytical standard', 'component of Vioform-Hydrocortisone (Salt/Mix)', 'D03538', 'AB00384254_17', '5-Chloro-7-iodo-8-quinolinol, >=95.0% (HPLC)', 'CU-01000000767-2', 'Q-200875', 'Q5134338', 'SR-01000002987-2', 'SR-01000002987-3', 'SR-01000002987-4', 'BRD-K09255212-001-04-2', 'Z104483432', 'Clioquinol, British Pharmacopoeia (BP) Reference Standard', 'Clioquinol, European Pharmacopoeia (EP) Reference Standard', 'Clindamycin phosphate, Antibiotic for Culture Media Use Only', 'Clioquinol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13', '5-Chloro-7-iodo-8-hydroxyquinoline; 5-Chloro-7-iodo-8-quinolinol; 5-Chloro-8-hydroxy-7-iodoquinoline; 5-Chloro-7-iodoquinolin-8-ol; Chloroiodeoquim; Iodochlorhydroxyquin', 'CQL', '22112-03-4', 'ALBB-031653', 'STK399761', 'DB-041956', 'FT-0603209', 'A16461', 'clioquinol', 'Clioquinol', '130-26-7']	304.910439	2.30757	positive	mcebio	pluskal_mce_1D3_F3_id
OWFJMIVZYSDULZ-PXOLEDIWSA-N	OWFJMIVZYSDULZ	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3C(O)C12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	oxytetracycline	['oxytetracycline', '79-57-2', 'Terramycin', 'Oxyterracine', 'Oxytetracyclin', 'Oxymycin', 'Terrafungine', 'Oxyterracin', 'Oxytetracycline anhydrous', 'Oxitetraciclina', 'Oxitetracyclin', 'Adamycin', 'Biostat', 'Geomycin', 'Ryomycin', 'Oxytetracycline (anhydrous)', 'Oxitetracyclinum', 'Oxytetracyclinum', '5-Hydroxytetracycline', 'Oxyterracyne', 'Solkaciclina', 'Dabicycline', 'Fanterrin', 'Geotilin', 'Imperacin', 'Lenocycline', 'Oksisyklin', 'Proteroxyna', 'Riomitsin', 'Terramitsin', 'Ursocyclin', 'Ursocycline', 'Oxypam', 'Tarocyn', 'Tarosin', 'Teravit', 'Tetran', 'Antibiotic TM 25', 'Oxytetracycline amphoteric', 'Liquamycin LA 200', 'Biostat PA', 'Oxytetracycline [INN]', 'Bisolvomycin', 'Oxysteclin', 'Oxymykoin', 'Vendarcin', 'Ossitetraciclina', 'Pennox 200', 'Oxy-Kesso-tetra', 'Oxytetracycline (Terramycin)', 'Berkmycen', 'Mycoshield TMQTHC 20', 'Dalimycin', 'Oxacycline', 'Unimycin', 'NSC-9169', 'Oxytetracycline calcium', 'Stevacin', 'Macocyn', 'Medamycin', 'Mepatar', 'OTC (antibiotic)', 'Oxytetracycline base', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'MLS000069429', 'NSC 9169', 'SLF0D9077S', 'Tetracycline, 5-hydroxy-', 'CHEBI:27701', 'Oxitetracycline', 'Terramycine', 'Nitox', 'Oxytetracycline (internal use)', 'Stecsolin', 'Oxydon', 'TM 5', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6S,12aS)-', 'Oxytetracid', 'E703', 'NCI-C56473', 'SMR000059000', 'Terramycin im', 'Terramycin Q50', 'Oxytetracycline (dihydrate)', 'Ossitetraciclina [DCIT]', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-', 'Terramycin, Liquamycin', 'Oxytetracyclinum [INN-Latin]', 'Oxitetraciclina [INN-Spanish]', 'Terramicina Oftalmica', '79-57-2 (ANHYDROUS)', 'Geomycin (Streptomyces vimosus)', 'HSDB 3145', 'NSC-757262', 'EINECS 201-212-8', 'LA 200', 'DTXSID1034260', 'BRN 2714587', 'UNII-SLF0D9077S', 'Embryostat', 'Galsenomycin', 'SR-01000003006', 'Hydroxytetracyclinum', '(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'Oxytetracycline,(S)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6beta,12aalpha))-', '5-Hydroxy-Tetracycline', 'Spectrum_001055', 'Opera_ID_661', 'Oxytetracycline dehydrate', 'Oxytetracyclinum dihydras', 'Prestwick0_000307', 'Prestwick1_000307', 'Prestwick2_000307', 'Prestwick3_000307', 'Spectrum2_000988', 'Spectrum3_000536', 'Spectrum4_000466', 'Spectrum5_001148', 'Oxytetracycline(Terramycin)', 'SCHEMBL2899', 'CHEMBL1517', 'OXYTETRACYCLINE [MI]', 'BSPBio_000274', 'BSPBio_002151', 'DOXYCYCLINE IMPURITY E', 'KBioGR_000912', 'KBioSS_001535', '4-14-00-02633 (Beilstein Handbook Reference)', 'DivK1c_000225', 'SCHEMBL560497', 'SPBio_001055', 'SPBio_002493', 'BPBio1_000302', 'CHEMBL461529', 'CHEMBL1401333', 'CHEMBL4280957', 'DTXCID9014260', 'NSC9169 (HCL)', 'OXYTETRACYCLINE [WHO-DD]', 'SCHEMBL13169109', 'SCHEMBL13782651', 'SCHEMBL26627996', 'GTPL10919', 'KBio1_000225', 'KBio2_001535', 'KBio2_004103', 'KBio2_006671', 'KBio3_001651', '6153-64-6 (di-hydrate)', 'NINDS_000225', 'BDBM241973', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.beta.,12a.alpha.))-', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', 'HY-B0275', '2058-46-0 (mono-hydrochloride)', 'Tox21_302380', 'LMPK07000005', 'MFCD00003700', 's1773', 'AKOS015951277', 'AKOS015961254', 'CCG-269334', 'DB00595', 'CAS-79-57-2', 'IDI1_000225', 'NCGC00091268-04', 'NCGC00091268-05', 'NCGC00091268-06', 'NCGC00091268-07', 'NCGC00091268-08', 'NCGC00091268-09', 'NCGC00091268-10', 'NCGC00091268-11', 'NCGC00091268-12', 'NCGC00188956-01', 'NCGC00255168-01', 'AC-12777', 'AC-13466', 'PD132319', '7179-50-2 (calcium (1:1) salt)', 'OXYTETRACYCLINE (ANHYDROUS) [HSDB]', 'SBI-0051473.P003', 'NS00000179', 'SW196796-3', '15251-48-6', '3,5,6,10,12,12a-hexahydroxy-6-methyl-', 'C06624', 'E75911', 'Oxytetra Selective Supplement, for microbiology', 'Oxytetracycline 1000 microg/mL in Acetonitrile', 'AB00053514_04', 'AB00053514_05', 'AB01274728-01', 'AB01274728_02', '6153-65-7 (di-hydrochloride salt, di-hydrate)', 'A839720', 'Q411646', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-', 'DOXYCYCLINE HYCLATE IMPURITY E [EP IMPURITY]', 'SR-01000003006-5', 'Q63393012', 'DOXYCYCLINE MONOHYDRATE IMPURITY E [EP IMPURITY]', 'Z1515385075', '1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene', 'Oxytetracycline, British Pharmacopoeia (BP) Reference Standard', 'Oxytetracycline, European Pharmacopoeia (EP) Reference Standard', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '(4S,4AR,5S,5AR,6S,12AS)-4-(DIMETHYLAMINO)-3,5,6,10,12,12AHEXAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '2Z,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione', '6153-64-6', '2058-46-0', 'Oxytetracycline (hydrochloride)', 'OXYTETRACYCLINE HYDROCHLORIDE', 'Oxytetracycline HCl', 'Terramycin hydrochloride', 'Oxytetracycline.HCl', 'Alamycin', 'Oxytetracyclini hydrochloridum', 'Dalinmycin', 'Engemycin', 'Oxamycen', 'Liquamycin injectable', 'Aquacycline', 'Hydrocyclin', 'Oxybiocycline', 'Abbocin', 'Chrysocin', 'Elinton', 'Intaloxin', 'Liquachel', 'Macodyn', 'Otetryn', 'Oxlopar', 'Oxycycline', 'Oxyject', 'Oxytetral', 'Oxytetrin', 'Oxytracyl', 'Terraject', 'Toxinal', 'Biotet', 'Oxyvet', 'Oxy-Dumocyclin', 'Tetra-Tablinen', 'Oxy-Terachel', 'Bi Steclin', 'Ia-Loxin', 'Oxy-Rivo', 'Uri-Tet', 'Tetran hydrochloride', '5-Hydroxytetracycline hydrochloride', 'Oxy-Tet 50', 'Tetracycline, 5-oxy-', 'OXY-WS', '4U7K4N52ZM', 'Biosolvomycin', 'DTXSID5021097', 'CHEBI:31953', 'Oxy-DE 250', '5-Hydroxytetracycline monohydrochloride', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride', 'NCGC00091268-01', 'Oxytet', 'Terramycin (TN)', 'component of Terramycin Topical Ointment', '(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride', 'Oxy WS', 'DTXCID601097', 'Oxyject 100', 'Caswell No. 628', 'Oxytetracycline hydrochloride 100 microg/mL in Acetonitrile', 'Oxatet', 'Hydroxytetrazyklinhydrochlorid', 'CCRIS 200', 'CAS-2058-46-0', 'TM 5 (VAN)', 'EINECS 218-161-2', 'EPA Pesticide Chemical Code 006308', 'UNII-4U7K4N52ZM', 'Neo-oxy 100/100 MR', 'AI3-50164', 'Oxytetracycline hydrochloride (internal use)', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride', 'Oxytetracycline hydrochloride [JAN]', 'Oxytetracycline hydrochloride [USP:JAN]', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S,4aR,5S,5aR,6S,12aS)-', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S-(4alpha,4aalpha,5alpha,5aalpha,6beta,12aalpha))-', 'SCHEMBL124996', 'SPECTRUM1500457', 'CHEMBL1607480', 'CHEMBL4549546', 'CHEMBL4591469', 'HY-B0275A', 'HMS1920F04', 'Pharmakon1600-01500457', 'Tox21_111109', 'Tox21_201850', 'Tox21_300601', 'CCG-40206', 'MFCD00135815', 'NSC757262', 's5199', 'Oxytetracycline for system suitability', 'AKOS015950811', 'NC00526', 'NCGC00164443-01', 'NCGC00254367-01', 'NCGC00259399-01', '(4S,5S,6S,12aS,4aR,5aR)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl -1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide, chloride', 'AC-11614', 'Oxytetracycline hydrochloride (JP17/USP)', 'OXYTETRACYCLINE HYDROCHLORIDE [MI]', 'CS-0013151', 'O0475', 'OXYTETRACYCLINE HYDROCHLORIDE [MART.]', 'OXYTETRACYCLINE HYDROCHLORIDE [VANDF]', 'OXYTETRACYCLINE HYDROCHLORIDE [USP-RS]', 'OXYTETRACYCLINE HYDROCHLORIDE [WHO-DD]', 'OXYTETRACYCLINE HYDROCHLORIDE [WHO-IP]', 'D01596', 'EN300-19651144', 'OXYTETRACYCLINE HYDROCHLORIDE [GREEN BOOK]', 'OXYTETRACYCLINE HYDROCHLORIDE [ORANGE BOOK]', 'OXYTETRACYCLINE HYDROCHLORIDE [EP MONOGRAPH]', 'OXYTETRACYCLINE HYDROCHLORIDE [USP MONOGRAPH]', 'OXYTETRACYCLINI HYDROCHLORIDUM [WHO-IP LATIN]', 'Q27114732', 'Oxytetracycline hydrochloride, >=95% (HPLC), crystalline', 'TERRA-CORTRIL COMPONENT OXYTETRACYCLINE HYDROCHLORIDE', 'OXYTETRACYCLINE HYDROCHLORIDE COMPONENT OF TERRA-CORTRIL', 'Oxytetracycline hydrochloride, VETRANAL(TM), analytical standard', 'Oxytetracycline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Oxytetracycline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '15000-39-2', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, hydrochloride (1:1), (4S,4aR,5S,5aR,6S,12aS)-', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,6,10,12,12A-HEXAHYDROXY-6-METHYL-1,11-DIOXO-, MONOHYDROCHLORIDE, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-', 'Oxytetracycline Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'oxytetracycline', 'Oxytetracycline (hydrochloride)', '2058-46-0']	460.14818	-1.9720299999999973	both	mcebio	pluskal_mce_1D3_F3_id
WUZYKBABMWJHDL-UHFFFAOYSA-N	WUZYKBABMWJHDL	Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1	Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1	Rupatadine	['Rupatadine', '158876-82-5', 'Rinialer', 'Pafinur', 'Rupax', '8-Chloro-11-(1-((5-methylpyridin-3-yl)methyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Alergoliber', 'Rupatadine [INN]', 'Rupafin', 'UNII-2AE8M83G3E', '2AE8M83G3E', 'UR-12592', 'CHEMBL91397', 'Rupatadine (INN)', '13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-', '8-Chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridyl)methyl)-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine', '5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-', 'UR12592', 'Rupatidine', 'Rupafi', '8-Chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Rupatadine free base', 'RUPATADINE [MI]', 'RUPATADINE [MART.]', 'RUPATADINE [WHO-DD]', 'SCHEMBL27703', 'GTPL10103', 'DTXSID00166534', 'CHEBI:135673', 'WUZYKBABMWJHDL-UHFFFAOYSA-N', 'BCP02444', 'BDBM50036935', 'AKOS015907788', 'AC-4726', 'CS-3481', 'DB11614', 'SB17506', 'NCGC00386213-04', '8-chloro-11-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine', 'HY-13511', 'FT-0656455', 'NS00009972', 'D07407', 'F77181', 'EN300-1272665', 'A883340', 'Q423450', 'SR-01000945073', 'Q-201687', 'SR-01000945073-1', 'Z2681891941', '13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^{3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '13-chloro-2-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '8-chloro-11-(1-[(5-methyl-3-pyridyl)methyl]-4-piperidyliden)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridyl)methyl]-4-piperidylidene]-5h-benzo[5,6]cyclohepta[1,2-b]pyridine;', '182349-12-8', 'Rupatadine (Fumarate)', 'Rupatadine fumarate', 'Rupatadin Fumarate', 'UR-12592 fumarate', 'XJ6OT32M93', '182349-12-8 (fumarate)', '1217234-48-4', '8-chloro-11-(1-((5-methylpyridin-3-yl)methyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine fumarate', 'Rupatadine fumarate (JAN)', 'RUPATADINE FUMARATE [JAN]', 'UR-12592 (Fumarate)', '(2E)-but-2-enedioic acid; 13-chloro-2-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene', '5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-, (2E)-2-butenedioate (1:1)', 'MFCD00926499', 'UNII-XJ6OT32M93', 'Rupatall', 'Tamalis', 'Wystamm', 'Ralif', 'Rinialer (TN)', '5H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDINE, 8-CHLORO-6,11-DIHYDRO-11-(1-((5-METHYL-3-PYRIDINYL)METHYL)-4-PIPERIDINYLIDENE)-, (2E)-2-BUTENEDIOATE (1:1)', 'Rupafin (TN)', 'Rupatadine fumarate- Bio-X', '5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 6,11-dihydro-8-chloro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-, (E)-2-butenedioate (1:1)', '8-Chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridyl)methyl]-4-piperidylidene]-5H-benzo[5,6]cyclohepta[1,2-b]pyridine fumarate', 'MLS006010150', 'SCHEMBL180121', 'SCHEMBL180512', 'RUPATADINE FUMARATE [MI]', 'HMS3885K05', 'BCP05230', 'HY-13511A', 'RUPATADINE FUMARATE [WHO-DD]', 's3052', 'AKOS005145898', 'AC-9016', 'CCG-269922', 'CS-3482', 'KS-1229', 'BR164385', 'RUPATADINE FUMARATE [EP MONOGRAPH]', 'SMR004701267', 'SW219889-1', 'C73520', 'D08497', 'Q-201688', 'Q27293863', '(E)-but-2-enedioic acid;13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', 'Rupatadine', 'Rupatadine (Fumarate)', '182349-12-8']	415.181526	5.306660000000005	missing	mcebio	pluskal_mce_1D3_F3_id
YYVUOZULIDAKRN-UHFFFAOYSA-N	YYVUOZULIDAKRN	Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12	Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12	330786-24-8	['330786-24-8', '3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine', 'Ibrutinib N-2', 'Ibrutinib deacryloylpiperidine', '3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine', 'MFCD20270360', '1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-phenoxyphenyl)-', '3-(4-Phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine', '1H-Pyrazolo(3,4-d)pyrimidin-4-amine, 3-(4-phenoxyphenyl)-', 'C17H13N5O', 'IBT4A', '3-[4-phenoxyphenyl]pyrazole', 'SCHEMBL200349', 'CHEMBL1242204', 'YYVUOZULIDAKRN-UHFFFAOYSA-N', 'KP2LL98299', 'BCP08092', 'CS-M2418', 'AKOS024464512', 'AKOS032949962', 'AKOS040759471', 'DS-7365', 'SB74532', '3-(4-phenoxy-phenyl)-1(2)H-pyrazole', 'AC-28742', 'DA-25126', 'HY-78727', 'SY032999', 'EN300-365110', 'A852276', '3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine', 'Z2753057767', '3-(4-Phenoxyphenyl)-1H-pyrazolo(3,4 d)pyrimidin-4-amine', '4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine; 3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Ibrutinib Impurity 8', 'FT-0696694', '330786-24-8', 'Ibrutinib deacryloylpiperidine', '330786-24-8']	303.11201	1.2805299999999995	positive	mcebio	pluskal_mce_1D3_F3_id
KTUFNOKKBVMGRW-UHFFFAOYSA-N	KTUFNOKKBVMGRW	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Imatinib	"['Imatinib', '152459-95-5', 'STI571', 'Imatinib (STI571)', 'sti-571', 'Imatinib free base', 'Glamox', 'N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'Cgp 57148', 'STI 571', 'CCRIS 9076', 'UNII-BKJ8M8G5HI', 'BKJ8M8G5HI', 'Imatinib (INN)', 'NSC-743414', 'NSC-759854', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE', 'CHEBI:45783', 'CGP-57148', '152459-95-5 (free base)', 'CHEMBL941', ""alpha-(4-Methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-tolu-p-toluidide"", '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide', 'DTXSID3037125', 'MFCD05662257', 'NSC743414', 'NSC 743414', 'NSC 759854', '4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide', 'Benzamide, 4-((4-methyl)-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-', 'N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide', 'IMATINIB [INN]', 'Imatinib [INN:BAN]', ""alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide"", '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide', 'STI', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(4-METHYL-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINOPHENYL)-', 'benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', 'Imatinib (Gleevec)', 'Glamox (TN)', 'SR-01000763561', 'NCGC00159456-02', 'ST1571', 'ST 1571', 'Imatinibum', 'imatinib-CD3', '1iep', '1xbb', 'CGP057148B', 'Gleevec(TM)', '4-((4-Methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide', '4-((4-methylpiperazin-1-yl)methyl)-n-(4-methyl-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)phenyl)benzamide', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-(4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL)-BENZAMIDE', '4-(4-Methylpiperazin-1-ylmethyl)-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide; CGP 57148; Genfatinib; Imatinib, Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', '4-[(4-methyl-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl)-benzamide', '4-[(4-methyl-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl}-benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[(4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide', 'Imatinib, 21', 'Imatinib, Free base', 'Kinome_3724', '112GI019', 'IMATINIB [MI]', 'IMATINIB [VANDF]', 'IMATINIB [WHO-DD]', 'Gleevec (TN) (Novartis)', 'cid_5291', 'SCHEMBL3827', 'IMATINIB [EMA EPAR]', 'STI-571; IMATINIB', '4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide', 'BIDD:GT0047', 'GTPL5687', 'DTXCID1017125', 'BDBM13530', 'EX-A063', 'L01XE01', 'BCPP000205', 'HMS2089D03', 'HMS3244P06', 'HMS3244P10', 'HMS3244P14', 'HMS3656K04', 'HMS3715P03', 'Pharmakon1600-01502276', 'BCP01542', 'AC-524', 'NSC759854', 'NSC800772', 'VCC905240', 'AKOS000280662', 'BCP9000775', 'CCG-101289', 'CS-0964', 'DB00619', 'ES-0058', 'NSC-800772', 'PA-5291', 'SB17306', 'ST-1571', 'MRF-0000449', 'NCGC00159456-01', 'NCGC00159456-03', 'NCGC00159456-04', 'NCGC00159456-05', 'NCGC00159456-06', 'NCGC00159456-07', 'NCGC00159456-09', 'NCGC00159456-16', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide methanesulfonate', 'BI164570', 'HY-15463', 'N-(3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'SY028029', 'AM20090646', 'FT-0651483', 'I0906', 'NS00009172', 'S2475', 'SW197805-5', 'D08066', 'EN300-123057', 'AB00698388-07', 'AB00698388-10', 'AB00698388-11', 'AB00698388-12', 'AB00698388-13', 'AB00698388_15', 'AB00698388_16', 'A809313', 'Q177094', 'Q-201231', 'SR-01000763561-4', 'SR-01000763561-6', 'BRD-K92723993-066-02-9', 'BRD-K92723993-066-04-5', 'Z1546624232', '1080014-82-9', '4-(4-Me-piperazin-1-ylmethyl)-N-[4-Me-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3- pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-n[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', 'Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- (9CI)', 'methanesulfonic acid; 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide', 'N-[4-Methyl-3-[[4-(3-pyridyl)-2-pyrimidyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide', 'Imatinib Methansulfonate', 'Imatinib - Gleevec', 'STK617705', 'STI571; CGP-57148B', 'Imatinib', 'Imatinib', '152459-95-5']"	493.259009	2.9043400000000004	positive	mcebio	pluskal_mce_1D3_F3_id
RTXOFQZKPXMALH-GHXIOONMSA-N	RTXOFQZKPXMALH	C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1	cefdinir	['cefdinir', 'Omnicef', '91832-40-5', 'Cefzon', 'CFDN', 'Cefdinirum', 'Cefdinyl', 'CI-983', 'FK-482', 'FK 482', 'Ceftinex', 'Cefdinir anhydrous', 'Cefdinirum [INN-Latin]', 'BMY 28488', 'BMY-28488', 'CHEBI:3485', 'UNII-CI0FAO63WC', 'CI0FAO63WC', '(E)-Cefdinir', 'NSC-758926', 'DTXSID8046084', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefdinir [USAN:USP:INN:BAN]', 'DTXCID20820060', 'NSC 758926', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'PD 134393', 'Cefdirnir', 'Cefdinirum (INN-Latin)', 'CEFDINIR (MART.)', 'CEFDINIR [MART.]', 'CEFDINIR (USP-RS)', 'CEFDINIR [USP-RS]', '(6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl) (hydroxyimino)acetyl)amino)-3-ethenyl-8-oxo-, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(hydroxyiminoacetyl)amino)-3-ethenyl-8-oxo-, (6R-(6-alpha,7-beta(Z)))-', 'CEFDINIR (USP MONOGRAPH)', 'CEFDINIR [USP MONOGRAPH]', 'Cefdinir (USAN:USP:INN:BAN)', 'CI 983', '(-)-(6R,7R)-7-(2-(2-AMINO-4-THIAZOLYL)GLYOXYLAMIDO)-8-OXO-3-VINYL-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 72-(Z)-OXIME', '(6R,7R)-7-(((2Z)-(2-AMINO-4-THIAZOLYL)(HYDROXYIMINO)ACETYL)AMINO)-3-ETHENYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetamido]-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid', 'SYN-7-(2-(2-AMINO-4-THIAZOLYL)-2-HYDROXYIMINOACETAMIDO)-3-VINYL-3-CEPHEM-4-CARBOXYLIC ACID', 'Omnicef (TN)', 'CAS-91832-40-5', 'Cefzon (TN)', 'PD-134393', 'SR-05000001991', 'Cefdinir 100 microg/mL in Acetonitrile', 'CI983', 'FK482', 'NCGC00095138-01', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl)amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-(2-(2-Amino-thiazol-4-yl)-2-((Z)-hydroxyimino)-acetylamino)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '7beta-((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetamido)-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid', 'Cefdinir, 97%', '(-)-(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-oxime', 'FR-80482', 'CEFDINIR [USAN]', 'CEFDINIR [INN]', 'CEFDINIR [JAN]', 'CEFDINIR [MI]', 'CEFDINIR [VANDF]', 'Spectrum5_001560', 'CEFDINIR [WHO-DD]', 'CHEMBL927', 'SCHEMBL36995', 'BSPBio_002735', 'MLS001304703', 'MLS001424233', 'BIDD:GT0827', 'SPECTRUM1505208', 'Cefdinir (JP17/USP/INN)', 'CEFDINIR [ORANGE BOOK]', 'cid_6915944', 'J01DA42', 'BCPP000293', 'HMS1922L19', 'HMS2093K20', 'HMS3715F07', 'Pharmakon1600-01505208', 'AMY22139', 'HY-B0136', 'Tox21_111730', 'Tox21_113195', 'BDBM50248190', 'CCG-39455', 'MFCD00865030', 'NSC758926', 's1605', 'AKOS015951262', 'AKOS032960348', 'BCP9000503', 'CS-1925', 'DB00535', 'NCGC00178499-01', 'NCGC00178499-02', 'NCGC00178499-08', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-2-(2-amino-4-thiazolyl)-2-(hydroxyimino)-1-oxoethyl)amino)-3-ethenyl-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(hydroxyimino)acetyl]amino]-3-ethenyl-8-oxo-, (6R,7R)-', 'AS-35316', 'SBI-0206739.P001', 'C3111', 'C-2466', 'C08110', 'D00917', 'AB01274720-01', 'AB01274720_02', 'AB01274720_03', 'Cefdinir, Antibiotic for Culture Media Use Only', 'A844075', 'EN300-22411575', 'SR-05000001991-1', 'SR-05000001991-2', 'BRD-K15766189-001-05-6', 'Q27263344', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-(2-hydroxyimino)acetylamino)-8-oxo-3-vinyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;CEFDINIR', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL) (HYDROXYIMINO)ACETYL)AMINO)-3-ETHENYL-8-OXO-, (6R-(6.ALPHA.,7.BETA.(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(hydroxyimino)acetyl]amino]-3-ethenyl-8-oxo-, (6R,7R)-', 'PD134393', '(7R)-3-Vinyl-7-[[(2-amino-4-thiazolyl)[(E)-hydroxyimino]acetyl]amino]cepham-3-ene-4-carboxylic acid', 'FK-482; CI-983', 'cefdinir', 'Cefdinir', '91832-40-5']	395.035811	-0.6071199999999985	both	mcebio	pluskal_mce_1D3_F3_id
BCFGMOOMADDAQU-UHFFFAOYSA-N	BCFGMOOMADDAQU	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	Lapatinib	['Lapatinib', '231277-92-2', 'Lapatinib Ditosylate', 'Tykerb', 'GW572016', 'GW 572016', 'Lapatinib [INN]', 'Lapatinib base', 'GW-572016', 'Lapatinib (INN)', 'Lapatinib free base', 'N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine', 'Lapatinib (free base)', '231277-92-2 (free base)', 'GSK572016', 'MFCD09264194', 'FMM', 'N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE', 'CHEMBL554', 'DTXSID7046675', 'CHEBI:49603', 'GW 282974X', '0VUA21238F', 'NSC745750', 'GSK-572016', 'GW-572016X', '1210608-87-9', 'N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine', 'NCGC00167507-01', '913989-15-8', 'DTXCID5026675', '4-Quinazolinamine, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-', '4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-', 'N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine', 'N-(3-Chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-((2-methylsulfonylethylamino)methyl)-2-furyl)quinazolin-4-amine', 'n-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-4-quinazolinamine', 'N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'GSK 572016', 'CAS-231277-92-2', 'GW-2016', 'Lapatinib [INN:BAN]', 'C29H26ClFN4O4S', 'UNII-0VUA21238F', 'Lapatinib?', 'HSDB 8209', '1xkk', 'N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'Lapatinib, Free base', 'nchembio866-comp20', 'Kinome_3684', 'Kinome_3685', 'Lapatinib base- Bio-X', 'LAPATINIB [MI]', 'LAPATINIB [VANDF]', 'LAPATINIB [WHO-DD]', 'SCHEMBL8100', 'Lapatinib (GW572016)', 'LAPATINIB [EMA EPAR]', 'BDBM5445', 'cid_208908', 'GTPL5692', 'EX-A402', 'BCFGMOOMADDAQU-UHFFFAOYSA-N', 'BCPP000188', 'BCPP000189', 'HMS2089H10', 'HMS3244N06', 'HMS3244N10', 'HMS3244N14', 'HMS3744K11', 'Tykerb (TN) (Glaxo Smith Kline)', 'BCP01874', 'Tox21_112505', 'NSC800780', 'AKOS005145766', 'Tox21_112505_1', 'AC-1314', 'BCP9000837', 'BCP9000838', 'CCG-270133', 'DB01259', 'NSC-745750', 'NSC-800780', 'SB16918', 'NCGC00167507-02', 'NCGC00167507-03', 'NCGC00167507-04', 'NCGC00167507-09', 'AS-14065', 'BC164610', 'HY-50898', 'N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(5-((2-(methylsulfonyl)ethylamino)methyl)furan-2-yl)quinazolin-4-amine', 'N-(3-Chloro-4-{[(3-fluorophenyl)methyl]oxy}phenyl)-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furanyl]-4-quinazolinamine', 'AM20090641', 'L0360', 'NS00003012', 'SW199101-5', 'A25184', 'D08108', 'EN300-117254', 'AB01273965-01', 'AB01273965-02', 'AB01273965-03', 'AB01273965_04', 'AB01273965_05', 'Q420323', 'Q-101353', 'SR-05000001472-1', 'BRD-K19687926-001-01-7', 'BRD-K19687926-379-02-5', '1092929-10-6', 'GW-2016;N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine;4-[[3-Chloro-4-(3-fluorobenzyloxy)phenyl]amino]-6-[5-[[(2-methanesulfonylethyl)amino]methyl]furan-2-yl]quinazoline', 'N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl] quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluoro-benzyl)oxy]phenyl}-6-[5-({2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'Tyverb', '388082-78-8', 'FT-0659650', 'GW572016;GW-572016;GW 572016', 'N3-Chloro-4-(3-fluorophenyl)methoxyphenyl-6-5-(2-methylsulfonylethylamino)methyl-2-furylquinazolin-4-amine', 'GW572016; GW2016', 'Lapatinib', 'Lapatinib', '231277-92-2']	580.134732	3.9976100000000026	both	mcebio	pluskal_mce_1D3_F3_id
IBFYXTRXDNAPMM-BVTMAQQCSA-N	IBFYXTRXDNAPMM	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	Geniposide	['Geniposide', '24512-63-8', 'Jasminoidin', 'UNII-145295QLXY', 'CHEBI:5299', '145295QLXY', '169799-41-1', 'Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-', 'methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', '(1S,4aS,7aS)-Methyl 7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-', 'Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7aalpha))-', 'Genipin 1-glucoside', 'CHEMBL462894', 'Geniposide, >=98% (HPLC)', 'DTXSID101318419', 'HMS3884F17', 'Methyl (1S)-1alpha-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylate', 'BDBM50478840', 'MFCD16036219', 's2411', 'AKOS025311228', 'CCG-268498', 'NCGC00346662-04', 'NCGC00346662-06', '1ST40032', 'NS00097664', 'C09781', 'AB01558902_03', 'BRD-K57275767-001-03-2', 'Q27106709', '(1S)-1alpha-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic Acid Methyl Ester', 'CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)- 1,4A,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S,4AS,7AS)-', 'methyl(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate', '27745-20-6', 'Geniposide', 'Geniposide', '24512-63-8']	388.136947	-2.229099999999998	negative	mcebio	pluskal_mce_1D3_F4_id
XUZMWHLSFXCVMG-UHFFFAOYSA-N	XUZMWHLSFXCVMG	CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1	CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1	Baricitinib	['Baricitinib', '1187594-09-7', 'olumiant', 'LY3009104', 'INCB028050', 'INCB 028050', '2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', 'INCB-028050', 'UNII-ISP4442I3Y', 'LY-3009104', 'ISP4442I3Y', 'Baricitinib [USAN:INN]', '1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', 'LY 3009104', '3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-', 'CHEBI:95341', 'DTXSID30152228', '2-(3-(4-(3H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', 'LY3009104 (phosphate);INCB028050 (phosphate)', 'INCB28050', '3-AZETIDINEACETONITRILE, 1-(ETHYLSULFONYL)-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-1H-PYRAZOL-1-YL]-', 'Baricitinib [USAN]', 'Baricitinib (LY3009104, INCB028050)', 'baricitinibum', 'C16H17N7O2S', 'INCB 28050', 'Olumiant (TN)', '(1-(Ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile', '{1-(ethylsulfonyl)-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]azetidin-3-yl}acetonitrile', '1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-azetidineacetonitrile', '2-(3-(4-(3H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', '3JW', 'BARICITINIB [MI]', 'BARICITINIB [INN]', 'BARICITINIB [JAN]', 'JAK inhibitors: baricitinib', 'BARICITINIB [WHO-DD]', '2-[1-ETHYLSULFONYL-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PYRAZOL-1-YL]AZETIDIN-3-YL]ACETONITRILE', 'MLS006011247', 'SCHEMBL871150', 'Baricitinib (JAN/USAN/INN)', 'Baricitinib (LY3009104)', 'BARICITINIB [EMA EPAR]', 'Baricitinib (INCB028050)', 'GTPL7792', 'CHEMBL2105759', 'DTXCID5074719', 'BARICITINIB [ORANGE BOOK]', 'EX-A413', 'L04AA37', 'XUZMWHLSFXCVMG-UHFFFAOYSA-N', 'HMS3651L17', 'HMS3672M15', 'HMS3747G21', 'BCP04686', 'BDBM50021656', 'MFCD21608464', 'NSC799357', 's2851', 'AKOS022186127', 'AKOS025401933', 'AM81232', 'BCP9000380', 'CCG-268312', 'CS-0724', 'DB11817', 'DS-7641', 'NSC-799357', 'PB27275', 'SB10845', 'NCGC00345839-01', 'NCGC00345839-14', 'NCGC00345839-16', 'AC-27404', 'HY-15315', 'SMR004703006', 'BCP0726000031', 'Baricitinib (INCB28050, LY3009104)', 'FT-0775037', 'NS00072974', 'SW220096-1', 'D10308', 'A892931', 'EN300-24435973', 'J-503551', 'Q4860707', 'Z2724205326', '(1-(Ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)ethanenitrile', '2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl]acetonitrile', 'INCB 28050; INCB28050; LY-3009104;1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyriMidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', 'LY3009104; INCB028050', 'Baricitinib', 'Baricitinib', '1187594-09-7']	371.116444	0.28724	both	mcebio	pluskal_mce_1D3_F4_id
HMUOMFLFUUHUPE-XLPZGREQSA-N	HMUOMFLFUUHUPE	Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1CO	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CO	7226-77-9	"['7226-77-9', ""5-(Hydroxymethyl)-2'-deoxycytidine"", '5-Hydroxymethyldeoxycytidine monophosphate', ""Cytidine, 2'-deoxy-5-(hydroxymethyl)-"", ""5-Hydroxymethyl-2'-deoxycytidine"", '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one', ""2'-deoxy-5-(hydroxymethyl)cytidine"", '4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-(hydroxymethyl)pyrimidin-2(1H)-one', '5-Hydroxymethyl-2 inverted exclamation mark -deoxycytidine', 'hm-Dcmp', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-1,2-dihydropyrimidin-2-one', 'SCHEMBL231959', '5-(Hydroxymethyl)deoxycytidine', 'CHEMBL597779', 'DTXSID50993019', 'HMUOMFLFUUHUPE-XLPZGREQSA-N', '5-Hydroxymethyl-2??-deoxycytidine', 'MFCD09842113', 'NSC827853', 'AKOS022183455', 'NSC-827853', 'AS-65435', 'PD017712', 'DB-295781', 'HY-131394', 'CS-0134009', 'D90265', 'J-700033', '1-(2-Deoxypentofuranosyl)-5-(hydroxymethyl)-4-imino-1,4-dihydropyrimidin-2-ol', '4-Amino-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-hydroxymethyl-1H-pyrimidin-2-one', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(hydroxymethyl)pyrimidin-2-one', '5-Hydroxymethyldeoxycytidine', '5-Hydroxymethyl-2’-deoxycytidine', '5hmdC', '7226-77-9', '5-Hydroxymethyl-2’-deoxycytidine', '7226-77-9']"	257.101171	-1.5769300000000004	missing	mcebio	pluskal_mce_1D3_F4_id
OGJPXUAPXNRGGI-UHFFFAOYSA-N	OGJPXUAPXNRGGI	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	norfloxacin	['norfloxacin', '70458-96-7', 'Noroxin', 'Norfloxacine', 'Chibroxin', 'Baccidal', 'Sebercim', 'MK-366', 'Norfloxacino', 'Norfloxacinum', 'Barazan', 'Fulgram', 'AM-715', 'NFLX', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', '1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid', 'Lexinor', 'Zoroxin', 'AM 715', 'MK-0366', 'Norfloxacine [INN-French]', 'Norfloxacinum [INN-Latin]', 'Norfloxacino [INN-Spanish]', 'MFCD00079532', '1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', '3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', 'CCRIS 6302', 'CHEBI:100246', 'EINECS 274-614-4', 'UNII-N0F8P22L1P', '1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure', 'NSC-757250', 'BRN 0567897', 'N0F8P22L1P', 'DTXSID7037680', 'HSDB 8029', 'CHEMBL9', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid', 'MLS000069650', 'DTXCID5017680', '3-Quinolinecarboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-', 'NSC 757250', 'Norfloxacin [USAN:USP:INN:BAN:JAN]', 'NCGC00016916-01', 'NCGC00016916-09', 'SMR000058200', 'Norfloxacin 100 microg/mL in Acetonitrile', 'CAS-70458-96-7', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid', 'Norfloxacine (INN-French)', 'Norfloxacinum (INN-Latin)', 'Norfloxacino (INN-Spanish)', 'NORFLOXACIN (MART.)', 'NORFLOXACIN [MART.]', 'C16H18FN3O3', 'NORFLOXACIN (USP-RS)', 'NORFLOXACIN [USP-RS]', 'norphloxacine', 'NORFLOXACIN (EP MONOGRAPH)', 'NORFLOXACIN (USP IMPURITY)', 'NORFLOXACIN [EP MONOGRAPH]', 'NORFLOXACIN [USP IMPURITY]', 'Norflo', 'MK 0366', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinoline carboxylic acid', 'Norfloxacin (USAN:USP:INN:BAN:JAN)', 'Noroxin (TN)', '1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid', 'SR-01000000222', 'norfloxacina', 'Chibroxine', 'Chibroxol', 'Gonorcin', 'Nolicin', 'Noracin', 'Noraxin', 'Norocin', 'Noroxine', 'Norxacin', 'Uroxacin', 'Utinor', 'Noflo', 'Norfloxacine,(S)', 'Prestwick_633', 'Norfloxacin protomer I', 'Norfloxacin (Norxacin)', 'Norfloxacin protomer II', 'Spectrum_001017', 'NORFLOXACIN [MI]', 'Opera_ID_1423', 'Prestwick0_000221', 'Prestwick1_000221', 'Prestwick2_000221', 'Prestwick3_000221', 'Spectrum2_001017', 'Spectrum3_000524', 'Spectrum4_000453', 'Spectrum5_001154', 'NORFLOXACIN [INN]', 'NORFLOXACIN [JAN]', 'NORFLOXACIN [USAN]', 'Epitope ID:119068', 'NORFLOXACIN [VANDF]', 'SCHEMBL3473', 'Oprea1_375152', 'BSPBio_000261', 'BSPBio_002107', 'KBioGR_000866', 'KBioSS_001497', 'NORFLOXACIN [WHO-DD]', 'MLS006011446', 'BIDD:GT0725', 'DivK1c_000084', 'SPECTRUM1500440', 'SPBio_001173', 'SPBio_002182', 'BPBio1_000289', 'Norfloxacin (JP17/USP/INN)', 'BCBcMAP01_000218', 'GTPL12408', 'HMS500E06', 'KBio1_000084', 'KBio2_001497', 'KBio2_004065', 'KBio2_006633', 'KBio3_001607', 'J01MA06', 'NORFLOXACIN [ORANGE BOOK]', 'S01AE02', 'NINDS_000084', 'Norfloxacin for system suitability', 'HMS1568N03', 'HMS1920B16', 'HMS2090F03', 'HMS2091J16', 'HMS2095N03', 'HMS2235G03', 'HMS3712N03', 'Norfloxacin for peak identification', 'Pharmakon1600-01500440', 'BCP27734', 'HY-B0132', 'RKL10074', 'Tox21_110682', 'Tox21_113441', '1-ethyl-6-fluoro-4-oxo-7-piperazinylhydroquinoline-3-carboxylic acid', 'BDBM50045000', 'CCG-40235', 'NSC757250', 's1509', 'AKOS000417391', 'Tox21_110682_1', 'AC-6855', 'BCP9000993', 'CS-1906', 'DB01059', 'KS-5007', '1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylic Acid', 'IDI1_000084', 'SMP1_000216', 'NCGC00016916-02', 'NCGC00016916-03', 'NCGC00016916-04', 'NCGC00016916-05', 'NCGC00016916-06', 'NCGC00016916-07', 'NCGC00016916-08', 'NCGC00016916-11', 'NCGC00016916-12', 'NCGC00021725-03', 'NCGC00021725-04', 'SY051390', 'SBI-0051464.P002', 'N0817', 'NS00000224', 'EN300-06467', 'C06687', 'D00210', 'N-8650', 'AB00052059-18', 'AB00052059-19', 'AB00052059_20', 'AB00052059_21', 'Norfloxacin, analytical standard, >=98% (TLC)', 'Norfloxacin, VETRANAL(TM), analytical standard', 'Norfloxacin, Antibiotic for Culture Media Use Only', 'Q417897', 'SR-01000000222-2', 'SR-01000000222-3', 'BRD-K11196887-001-05-5', 'BRD-K11196887-001-15-4', 'Z56926638', 'Norfloxacin, British Pharmacopoeia (BP) Reference Standard', 'Norfloxacin, European Pharmacopoeia (EP) Reference Standard', '1-Ethyl-3-carboxy-6-fluoro-7-(piperazinyl-1)-quinolin-4(1H)-one', 'Norfloxacin, United States Pharmacopeia (USP) Reference Standard', '1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaure', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-piperazino-3-quinolinecarboxylic acid', 'Norfloxacin, Pharmaceutical Secondary Standard; Certified Reference Material', '(NFLX)1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid', '1-ethyl-1,4-dihydro-6-fluoro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid', '1-ethyl-4-oxo-6-fluoro-7-(piperazinyl)-1,4-dihydro-quinoline-3-carboxylic acid', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-quinoline-3-carboxylicAcid', '1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid', '1-ethyl-6-fluoro-1,4-dihydro-7-(1-piperazinyl)-4-oxo-3-quinoline carboxylic acid', '1-ethyl-6-fluoro-1,4-dihydro-7-(1-piperazinyl)-4-oxoquinoline-3-carboxylic acid', '1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid #', '1-ethyl-6-fluoro-7-(1-piperazinyl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', '1-ethyl-6-fluoro-7-(1-piperazinyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '7-(1-Piperazinyl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Norfloxacin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Norfloxacin for system suitability, European Pharmacopoeia (EP) Reference Standard', '(norfloxacin)1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4,4a,8a-tetrahydro-quinoline-3-carboxylic acid (norfloxacin)', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid (Norfloxacin)', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid(1-norfloxacin)', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid(Norfloxacin)', 'Norfloxacin - Norxacin', 'ACT02630', 'ALBB-015911', 'BBL005569', 'STK177250', 'FT-0630800', 'FT-0673085', 'norfloxacin', 'Norfloxacin', '70458-96-7']	319.13322	1.30445	both	mcebio	pluskal_mce_1D3_F4_id
VJJPUSNTGOMMGY-MRVIYFEKSA-N	VJJPUSNTGOMMGY	COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	etoposide	"['etoposide', '33419-42-0', 'VePesid', 'Toposar', 'trans-Etoposide', '(-)-Etoposide', 'Lastet', 'Zuyeyidal', 'Etoposidum', 'Etoposido', 'VP-16', 'Etoposidum [INN-Latin]', 'Etoposide (VP16)', 'VP-16-213', 'VP 16 (pharmaceutical)', 'Sintopozid', 'Vepesid J', 'VP 16-213', 'Etoposido [INN-Spanish]', '4-Demethylepipodophyllotoxin beta-D-ethylideneglucoside', 'NK 171', 'CCRIS 2392', 'NSC-141540', 'DTXSID5023035', 'HSDB 6517', 'UNII-6PLQ3CP4P3', 'EINECS 251-509-1', '6PLQ3CP4P3', ""4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)"", 'EPEG', 'CHEBI:4911', 'Epipodophyllotoxin VP-16213', 'Etoposide (VP-16)', 'VP 16', ""4'-O-Demethyl-1-O-(4,6-O-ethylidene-beta-D-glucopyranosyl)epipodophyllotoxin"", 'CHEMBL44657', ""Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-ethylidene-beta-D-glucopyranoside)"", ""Epipodophyllotoxin-beta-D-ethyliden-glucoside, 4'-demethyl-"", 'Eposide', 'DTXCID601473876', ""Epipodophyllotoxin, 4'-demethyl-, 4,6-O-ethylidene-beta-D-glucopyranoside"", ""4'-Demethylepipodophyllotoxin 9-(4,6-O-ethylidene-beta-D-glucopyranoside)"", 'NSC 141540', 'Etoposide [USAN:USP:INN:BAN:JAN]', 'Etosid', 'ETOPOSIDE (IARC)', 'ETOPOSIDE [IARC]', 'Etoposidum (INN-Latin)', 'Etoposido (INN-Spanish)', 'ETOPOSIDE (MART.)', 'ETOPOSIDE [MART.]', 'ETOPOSIDE (USP-RS)', 'ETOPOSIDE [USP-RS]', '(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one', ""(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside"", 'Etopophos (phosphate salt)', 'ETOPOSIDE (EP IMPURITY)', 'ETOPOSIDE [EP IMPURITY]', 'ETOPOSIDE (EP MONOGRAPH)', 'ETOPOSIDE (USP IMPURITY)', 'ETOPOSIDE [EP MONOGRAPH]', 'ETOPOSIDE [USP IMPURITY]', 'ETOPOSIDE (USP MONOGRAPH)', 'ETOPOSIDE [USP MONOGRAPH]', 'Etopol', 'Prestwick 211', 'Demethylepipodophyllotoxin-beta-D-ethylideneglucoside', 'VP 16213', 'MFCD00869325', 'NSC141540', 'Etoposide (USAN:USP:INN:BAN:JAN)', '(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one', ""(5R,5aR,8aR,9S)-9-(((4aR,6R,7R,8R,8aS)-7,8-Dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", ""9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one"", 'SMR000112002', 'VePESID (TN)', ""4'-Demethylepipodophyllotoxin ethylidene-.beta.-D-glucoside"", 'Demethyl Epipodophyllotoxin Ethylidine Glucoside', 'Etoposide,(S)', 'NCGC00016821-01', ""(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside"", 'EVP', ""Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[4,6-O-(1R)-ethylidene-.beta.-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-"", 'CAS-33419-42-0', 'Etoposide; VP-16', 'CPD000112002', 'ETOPOSIDE [INN]', 'ETOPOSIDE [JAN]', 'ETOPOSIDE [MI]', 'ETOPOSIDE [HSDB]', 'ETOPOSIDE [USAN]', 'Prestwick3_000396', 'ETOPOSIDE [VANDF]', ""4'-Demethylepipodophyllotoxin ethylidene-beta-D-glucoside"", 'ETOPOSIDE [WHO-DD]', 'ETOPOSIDE [WHO-IP]', 'SCHEMBL4259', 'BSPBio_000611', ""9-((4,6-O-Ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, (5R-(5alpha,5abeta,8aalpha,9beta(R*)))-"", ""9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4- hydroxy-3,4-dimethyloxyphenyl)furo (3',4'':6,7) naptho-(2,3-d)-1,3-dioxol-6 (5aH)-one"", 'MLS000049957', 'MLS001074951', 'MLS001424283', 'MLS002153463', 'MLS002207239', 'MLS002222184', 'Etoposide (JP17/USP/INN)', 'BPBio1_000673', 'GTPL6815', 'ETOPOSIDE [ORANGE BOOK]', 'L01CB01', 'ETOPOSIDUM [WHO-IP LATIN]', 'VJJPUSNTGOMMGY-MRVIYFEKSA-N', 'etoposide4-o-b-d-galactopyranoside', 'HMS2052N05', 'HMS2089F14', 'HMS2096O13', 'HMS2232L03', 'HMS3713O13', 'EX-A1207', 'Tox21_110630', 'Tox21_302201', 'BDBM50127140', 's1225', 'Etoposide - CAS 33419-42-0', 'AKOS007930275', 'BCP9000669', 'CCG-101165', 'CS-1774', 'DB00773', 'Etoposide, synthetic, >=98%, powder', 'NC00415', 'SDCCGSBI-0050405.P002', ""4'-Demethyl-epipodophyllotoxin 9-[4,6-O-(R)-ethylidene-beta-D-glucopyranoside"", 'NCGC00179504-02', 'NCGC00255126-01', 'AS-35312', 'BE164434', ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-((4,6-O-(1R)-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-"", ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one-, 9-((4,6-O-ethylidene-beta-D-glucopyranosyl)oxy)5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl), (5R-(5alpha,5abeta,8aalpha,9beta(R*)))-"", 'HY-13629', 'ETOPOSIDE IMPURITY C (EP IMPURITY)', 'SBI-0051910.P002', 'AB00438905', 'NS00009585', 'EN300-97099', 'C01576', 'D00125', 'AB00438905-17', 'AB00438905-18', 'AB00438905_19', 'Q418817', 'SR-01000763196', 'SR-01000763196-3', 'BRD-K37798499-001-02-5', 'BRD-K37798499-001-05-8', 'BRD-K37798499-001-10-8', 'BRD-K37798499-001-14-0', 'BRD-K37798499-001-27-2', '-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside', 'Etoposide, British Pharmacopoeia (BP) Reference Standard', 'Z1304065033', 'Etoposide, European Pharmacopoeia (EP) Reference Standard', 'Etoposide, United States Pharmacopeia (USP) Reference Standard', ""4''-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)"", ""4'-DEMETHYLEPIPODOPHYLLOTOXIN 9-(4,6-O-(R)-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSIDE)"", 'Etoposide for system suitability, European Pharmacopoeia (EP) Reference Standard', '(5R,5AR,8aR,9S)-9-(((2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahy', ""(5R,5aR,8aR,9S)-9-(((2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", '(5R,5AR,8AR,9S)-9-((4,6-O-((1R)-ETHANE-1,1-DIYL)-.ALPHA.-D-GLUCOPYRANOSYL)OXY)-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDRO(2)BENZOFURO(5,6-F)(1,3)BENZODIOXOL-6(5AH)-ONE', ""(5R,5aR,8aR,9S)-9-[[4,6-O-(1R)-Ethylidene-beta-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one"", '(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one', ""(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3'',4'':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside"", ""[5R-[5?,5a?,8a?,9?(R*)]]-9-[(4,6-?-Ethylidene-?-D-glucopyranosyl)oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6-(5aH)-one"", '121471-01-0', ""9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3'',4'''':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one"", ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE-, 9-((4,6-O-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSYL)OXY)5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL), (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.,9.BETA.(R*)))-"", '[1,3]benzodioxol-8-one', '(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f]', 'VP-16; VP-16-213', 'etoposide', 'Etoposide', '33419-42-0']"	588.184291	-1.1375799999999971	negative	mcebio	pluskal_mce_1D3_F4_id
AEUTYOVWOVBAKS-UWVGGRQHSA-N	AEUTYOVWOVBAKS	CCC(CO)NCCNC(CC)CO	CC[C@@H](CO)NCCN[C@@H](CC)CO	ethambutol	"['ethambutol', '74-55-5', 'Myambutol', 'Ethambutolum', 'Aethambutolum', 'D-Ethambutol', 'Tibutol', '(+)-S,S-Ethambutol', 'Ethambutol Hydrochloride', '(+)-ethambutol', '(S,S)-ethambutol', ""(2S,2'S)-2,2'-(Ethane-1,2-diylbis(azanediyl))bis(butan-1-ol)"", 'Etambutolo [DCIT]', 'Etambutol [INN-Spanish]', 'Ethambutolum [INN-Latin]', 'S,S-Ethambutol', 'Diambutol', 'CHEBI:4877', ""(+)-2,2'-(Ethylenediimino)di-1-butanol"", '(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol', 'Purderal', ""(+)-N,N'-Bis(1-(hydroxymethyl)propyl)ethylenediamine"", ""1-Butanol,2,2'-(1,2-ethanediyldiimino)bis-, (2S,2'S)-"", 'EMB', 'Ethambutol (INN)', '8G167061QZ', '(2R)-2-[2-(1-hydroxybutan-2-ylamino)ethylamino]butan-1-ol', ""1-Butanol, 2,2'-(1,2-ethanediyldiimino)bis-, (2S,2'S)-"", 'ETHAMBUTOL [INN]', '(2S,7S)-2,7-diethyl-3,6-diazaoctane-1,8-diol', ""(2S,2'S)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol"", 'Etambutolo', '(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol', ""D-2,2'-(Ethylenediimino)di-1-butanol"", ""D-2,2'-(Ethylenediimino)bis(1-butanol)"", ""1-Butanol, 2,2'-(1,2-ethanediyldiimino)bis-, (S-(R*,R*))-"", ""1-Butanol, 2,2'-(ethylenediimino)di-, (+)-"", ""d,N,N'-Bis(1-hydroxymethylpropyl)ethylenediamine"", ""D-N,N'-Bis(1-hydroxymethylpropyl)ethylenediamine"", 'Ethambutol [INN:BAN]', ""(R)-2,2'-(1,2-Ethanediyldiimino)bis-1-butanol"", 'NCGC00178864-03', 'UNII-8G167061QZ', 'HSDB 3078', 'Servambutol (TN)', '95E', 'EINECS 200-810-6', 'Spectrum_001058', 'ETHAMBUTOL [MI]', 'Spectrum2_001014', 'Spectrum3_000426', 'Spectrum4_000545', 'Spectrum5_000702', 'ETHAMBUTOL [HSDB]', 'ETHAMBUTOL [VANDF]', ""1-Butanol, 2,2'-(1,2-ethanediyldiimino)bis-, (R)-"", 'Myambutol (dihydrochloride)', 'SCHEMBL3399', 'ETHAMBUTOL [WHO-DD]', 'BSPBio_002012', 'KBioGR_001209', 'KBioSS_001538', 'CHEMBL44884', 'DivK1c_000561', 'SPBio_001167', 'CL 40881 (dihydrochloride)', 'DTXSID8023006', 'GTPL12996', 'KBio1_000561', 'KBio2_001538', 'KBio2_004106', 'KBio2_006674', 'KBio3_001232', 'AEUTYOVWOVBAKS-UWVGGRQHSA-N', 'NINDS_000561', 'DTXSID901028179', 'HY-B0535', 'BDBM50448407', 'DB00330', 'IDI1_000561', 'NCGC00178864-01', 'NCGC00178864-04', 'SBI-0051375.P003', 'NS00000393', 'C06984', 'D07925', 'D94801', 'E-3950', 'EN300-150035', 'AB00053473_04', 'AB00053473_05', 'Q412318', ""(S,S)-2,2'-(1,2-Ethanediyldiimino)bis-1-butanol"", 'BRD-K93231391-300-03-1', ""(+)-(S,S)-2,2'-(1,2-Ethylenediimino)-di-1-butanol"", ""(2R*,2'R*)-2,2'-(Ethane-1,2-diyldiimino)dibutan-1-ol"", '(2S,2S)-2,2-(ETHANE-1,2-DIYLDIIMINO)DIBUTAN-1-OL', 'Ethambutol dihydrochloride, Antibiotic for Culture Media Use Only', '(2S)-2-[2-[[(1S)-1-(hydroxymethyl)propyl]amino]ethylamino]butan-1-ol', '1070-11-7', 'Ethambutol (dihydrochloride)', 'Ethambutol dihydrochloride', 'Ethambutol HCL', 'Dadibutol', 'Dexambutol', 'Servambutol', 'Etapiam', 'Mycobutol', 'Tambutol', 'Ebutol', 'Etibi', 'CL 40881', ""(2S,2'S)-2,2'-(Ethane-1,2-diylbis(azanediyl))bis(butan-1-ol) dihydrochloride"", 'JNG307DJ5X', 'QE4VW5FO07', 'Ethambutol dihydrochloride, DL-', 'DTXSID4045345', ""(+)-2,2'-(Ethylenediimino)-di-1-butanol dihydrochloride"", 'NSC-757022', 'CL-40881', '22196-75-4', 'DTXCID2025345', 'Ethambutol 2HCl', 'Emb dihydrochloride', 'CHEBI:4878', '(2S)-2-[2-[[(1S)-1-(hydroxymethyl)propyl]amino]ethylamino]butan-1-ol dihydrochloride', '(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;dihydrochloride', 'CCRIS 6606', 'EINECS 213-970-7', 'UNII-JNG307DJ5X', 'UNII-QE4VW5FO07', '(+-)-Ethambutol dihydrochloride', 'Myambutol (TN)', 'Ethambutol hydrochloride [USAN:USP:JAN]', 'Ethambutoli hydrochloridum', 'NCGC00016560-01', 'CAS-1070-11-7', '(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol dihydrochloride', 'SCHEMBL650049', 'SPECTRUM1500288', 'CHEMBL3140361', 'HY-B0535A', ""(+-)-2,2'-(Ethylenediimino)-di-1-butanol dihydrochloride"", 'HMS1920M18', 'KUC109574C', ""(S-(R*,R*))-2,2'-(Ethylenediimino)dibutan-1-ol dihydrochloride"", 'KSC-27-052B', 'Tox21_110494', ""1-BUTANOL, 2,2'-(ETHYLENEDIIMINO)DI-, DIHYDROCHLORIDE, (+)-"", 'CCG-40232', 'MFCD21364080', 's4004', 'Ethambutol hydrochloride (JP17/USP)', 'ETHAMBUTOL HYDROCHLORIDE [JAN]', '1-Butanol, (1,2-ethanediyldiimino)bis-, dihydrochloride, (R*,R*)-(+-)-', 'AKOS024258527', 'Tox21_110494_1', 'CL40881', 'ETHAMBUTOL DIHYDROCHLORIDE [MI]', 'ETHAMBUTOL HYDROCHLORIDE [USAN]', 'NSC 757022', ""1-Butanol, 2,2'-(1,2-ethanediyldiimino)bis-, dihydrochloride, (R-(R*,R*))-"", ""1-Butanol, 2,2'-(1,2-ethanediyldiimino)bis-, dihydrochloride, (S-(R*,R*))-"", 'ETHAMBUTOL HYDROCHLORIDE [MART.]', 'ETHAMBUTOL HYDROCHLORIDE [VANDF]', 'ETHAMBUTOL HYDROCHLORIDE [USP-RS]', 'ETHAMBUTOL HYDROCHLORIDE [WHO-IP]', 'ETHAMBUTOL DIHYDROCHLORIDE [WHO-DD]', 'Ethambutol dihydrochloride, antimycobacterial', 'E1011', 'SW219109-1', 'ETHAMBUTOL HYDROCHLORIDE [EP IMPURITY]', 'ETHAMBUTOL HYDROCHLORIDE [ORANGE BOOK]', 'D00878', 'EN300-123643', 'ETHAMBUTOL HYDROCHLORIDE [EP MONOGRAPH]', 'ETHAMBUTOL HYDROCHLORIDE [USP MONOGRAPH]', 'ETHAMBUTOLI HYDROCHLORIDUM [WHO-IP LATIN]', 'A895715', 'Q27106530', 'Z1486001934', ""2,2'-(1,2-Ethanediyldiimino)bis-1-butanol dihydrochloride"", ""2,2'-[ethane-1,2-diyldi(imino)]dibutan-1-ol dihydrochloride"", ""(S,S)-2,2'-(1,2-Ethanediyldiimino)bis-1-butanol Dihydrochloride"", ""(S,S)-N,N'-Bis(1-hydroxy-2-butyl)ethylenediamine Dihydrochloride"", ""1-Butanol, 2,2'-(1,2-ethanediyldiimino)bis-, dihydrochloride, (R*,R*)-"", ""1-BUTANOL, 2,2'-(ETHYLENEDIIMINO)DI-, DIHYDROCHLORIDE, (+-)-"", 'Ethambutol hydrochloride, European Pharmacopoeia (EP) Reference Standard', ""1-BUTANOL, 2,2'(1,2-ETHANEDIYLDIIMINO)BIS-, DIHYDROCHLORIDE, (-(R*,R*))"", ""1-BUTANOL, 2,2'-(1,2-ETHANEDIYLDIIMINO)BIS-, DIHYDROCHLORIDE, (2R,2'R)-REL-"", ""1-BUTANOL, 2,2'-(1,2-ETHANEDIYLDIIMINO)BIS-, HYDROCHLORIDE (1:2), (2S,2'S)-"", 'Ethambutol for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Ethambutol hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ethambutol hydrochloride, United States Pharmacopeia (USP) Reference Standard', '29326-86-1', 'ethambutol', 'Ethambutol (dihydrochloride)', '1070-11-7']"	204.183778	-0.292599999999999	positive	mcebio	pluskal_mce_1D3_F4_id
YOHLRCOPRAVUCJ-UHFFFAOYSA-N	YOHLRCOPRAVUCJ	COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC	COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC	c-Kit-IN-3	['c-Kit-IN-3', '2363169-01-9', 'CHEMBL4577779', '2-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)acetamide', '2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide', 'CHMFL-KIT-64', 'SCHEMBL22104156', 'GTPL10420', 'YOHLRCOPRAVUCJ-UHFFFAOYSA-N', 'BDBM50515229', 'AKOS040732692', 'compound 18 [PMID: 31250638]', 'TS-07711', 'HY-128704', 'CS-0098628', 'c-Kit-IN-3 (L-tartrate)', 'HY-128704A6', 'CS-0107046', 'c-Kit-IN-3', 'c-Kit-IN-3 (L-tartrate)', None]	516.106369	4.129610000000003	both	mcebio	pluskal_mce_1D3_F4_id
KSMAGQUYOIHWFS-UHFFFAOYSA-N	KSMAGQUYOIHWFS	CC(Oc1c(Cl)cccc1Cl)C1=NCCN1	CC(Oc1c(Cl)cccc1Cl)C1=NCCN1	Lofexidine	['Lofexidine', '31036-80-3', 'Lofexidina', 'Lofexidinum', '2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole', 'Lofexidinum [INN-Latin]', 'Lofexidina [INN-Spanish]', '2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole', '2-[1-(2,6-dichlorophenoxy)ethyl]-2-imidazoline', '2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline', 'Britlofex', '1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-', 'Lofexidine (INN)', 'UNII-UI82K0T627', 'DTXSID7023221', 'CHEBI:51368', 'UI82K0T627', '1H-Imidazole, 2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro-', 'CHEMBL17860', 'DTXCID703221', '31036-80-3 (free base)', 'Baq-168;MDL-14042', '2-Imidazoline 2-(1-(2,6-dichlorophenoxy)ethyl)-', 'LOFEXIDINE [INN]', 'Lofexidinum (INN-Latin)', 'Lofexidina (INN-Spanish)', 'Lofexidine [INN:BAN]', '2-(1-(2,6-DICHLOROPHENOXY)ETHYL)-2-IMIDAZOLINE', '(R)-Lofexidine', 'SR-01000763628', '2-(alpha-(2,6-dichlorophenoxy)ethyl) delta-2-imidazoline', '(+)-Lofexidine; (S)-(+)-Lofexidine', 'LOFEXIDINE [MI]', 'LOFEXIDINE [VANDF]', 'LOFEXIDINE [WHO-DD]', 'Lofexidinum pound>>Britlofex', 'SCHEMBL48960', 'GTPL9868', 'HY-B1052A', 'N07BC04', 'KSMAGQUYOIHWFS-UHFFFAOYSA-N', 'HMS2090C03', 'HMS3713J03', '2-{1-[(2,6-dichlorophenyl)oxy]ethyl}-4,5-dihydro-1H-imidazole', 'BCP30596', 'Tox21_113963', 'BDBM50019646', 'ZB0288', 'AKOS015900265', 'CCG-220521', 'DB04948', 'NCGC00271513-02', 'BS-22292', 'CAS-31036-80-3', 'CS-0013650', 'NS00008164', 'A51269', 'D08141', 'AB00698543-05', 'AB00698543-07', 'AB00698543_08', 'AB00698543_09', 'EN300-7392995', 'A820699', 'J-507626', 'Q3836403', 'SR-01000763628-3', 'SR-01000763628-4', '(+)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene', '(-)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene', 'Lucemyra', 'DB-047957', 'FT-0627970', 'FT-0670834', 'FT-0670835', '21498-08-8', 'Lofexidine (hydrochloride)', 'Lofexidine hydrochloride', 'LOFEXIDINE HCl', 'Lofexidine.HCl', 'MDL 14,042', 'Lofexidine hydrochloride [USAN]', 'MDL-14042', 'NSC-759654', 'V47G1SDI1B', '2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole hydrochloride', '2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride', 'Lofetensin', 'Loxacor', '1H-Imidazole, 2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro-, monohydrochloride', 'Lofexidine hydrochloride (USAN)', '2-(1-(2,6-Dichlorophenoxy)ethyl)-2-imidazoline hydrochloride', '2-[1-(2,6-Dichlorophenoxy)ethyl]-2-imidazoline hydrochloride', '2-(1-(2,6-Dichlorophenoxy)ethyl)-2-imidazoline monohydrochloride', 'Loxacor hydrochloride', 'Lofetensin hydrochloride', '2-[1-(2,6-Dichlorophenoxy)ethyl]-2-imidazoline monohydrochloride', 'Lofexidine  HCl', 'Lofexidine (TN)', 'RMI-14042A', 'Lucemyra (TN)', 'BA 168', 'MFCD00917022', 'UNII-V47G1SDI1B', 'MLS001424245', 'SCHEMBL124601', 'CHEMBL1788132', 'DTXSID0020781', 'Pharmakon1600-01502357', 'BCP30600', 'HY-B1052', '2-(1-(2,6-Dichlorphenoxy)aethyl)-2-imidazolin-hydrochlorid [German]', 'LOFEXIDINE HYDROCHLORIDE [MI]', 'NSC759654', 'ZB0287', '2-{1-[(2,6-dichlorophenyl)oxy]ethyl}-4,5-dihydro-1H-imidazole hydrochloride', '2-IMIDAZOLINE, 2-(1-(2,6-DICHLOROPHENOXY)ETHYL)-, MONOHYDROCHLORIDE', 'AKOS015902903', 'CCG-101139', 'CCG-213049', 'CS-4574', 'NC00389', 'NSC 759654', '(-)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene hydrochloride', 'LOFEXIDINE HYDROCHLORIDE [MART.]', 'LOFEXIDINE HYDROCHLORIDE [VANDF]', 'LOFEXIDINE HYDROCHLORIDE [WHO-DD]', 'AS-31095', 'SMR000469232', 'FT-0651655', 'FT-0670833', 'SW197769-3', 'LOFEXIDINE HYDROCHLORIDE [ORANGE BOOK]', 'D04765', 'A815419', 'J-014106', 'Q27291521', '2-(1-(2,6-Dichlorphenoxy)aethyl)-2-imidazolin-hydrochlorid', '2-[1-(2,6-dichlorophenoxy) -ethyl]2-imidazoline hydrochloride', '2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazolehydrochloride', 'Lofexidine HCl;Lofexidine monohydrochloride;Baq-168; MDL-14042;BA 168;MDL 14,042', 'Baq-168; MDL-14042', 'Lofexidine', 'Lofexidine (hydrochloride)', '21498-08-8']	258.032668	2.29999	positive	mcebio	pluskal_mce_1D3_F4_id
KSMRODHGGIIXDV-YFKPBYRVSA-N	KSMRODHGGIIXDV	CC(=O)NC(CCC(N)=O)C(=O)O	CC(=O)N[C@@H](CCC(N)=O)C(=O)O	Aceglutamide	['Aceglutamide', 'N-Acetyl-L-glutamine', '2490-97-3', 'N-Acetylglutamine', 'L-Glutamine, N2-acetyl-', 'L-Glutamine, N-acetyl-', 'acetyl-l-glutamine', 'N2-Acetyl-L-glutamine', 'Nalpha-Acetyl-L-glutamine', '(S)-2-Acetamido-5-amino-5-oxopentanoic acid', 'Aceglutamid', 'Acetylglutamine', 'N2-acetylglutamine', 'Aceglutamide [INN]', 'Ac-Gln-OH', 'Ac-L-Gln-OH', 'Glutamine, N2-acetyl-, L-', 'acetyl glutamine', 'L-2-Acetamidoglutaramic acid', 'NSC 186896', 'N~2~-ACETYL-L-GLUTAMINE', '.alpha.-N-Acetyl-L-glutamine', 'DTXSID2048959', 'CHEBI:21553', '(2S)-2-acetamido-5-amino-5-oxopentanoic acid', 'Aceglutamide (INN)', 'MFCD00038159', '01J18G9G97', 'N-alpha-Acetyl-L-glutamine', '(2S)-4-carbamoyl-2-acetamidobutanoic acid', 'Acutil-S', 'Aceglutamidum [INN-Latin]', 'alpha-N-Acetyl-L-glutamine', 'Aceglutamida [INN-Spanish]', 'Aceglutamida', 'Aceglutamidum', 'DTXCID301384696', 'Glutamine, N-acetyl-', 'NLQ', 'CAS-2490-97-3', 'UNII-01J18G9G97', 'NSC-186896', 'NCGC00183120-01', 'EINECS 219-647-7', 'NEURAMINA', 'ACUTIL S', 'L-N2-acetyl-Glutamine', 'a-N-Acetyl-L-glutamine', 'ACEGLUTAMIDE [MI]', '|A-N-Acetyl-L-glutamine', 'N-|A-Acetyl-L-glutamine', 'NN(2)-acetyl-L-glutamine', 'ACEGLUTAMIDE [MART.]', 'ACEGLUTAMIDE [WHO-DD]', 'SCHEMBL287578', 'N- alpha -Acetyl-L-glutamine', 'N-.alpha.-Acetyl-L-glutamine', 'ACETYL GLUTAMINE [INCI]', 'CHEMBL1234757', 'HMS3264M12', 'HMS3885H06', 'Pharmakon1600-01502368', 'HY-B1065', 'Tox21_113393', 'NSC760141', 's4512', 'AKOS010366647', 'AKOS015837750', 'Tox21_113393_1', 'AM81761', 'CCG-266483', 'CS-4621', 'DB04167', 'NSC-760141', 'NCGC00344533-01', '-N-Acetyl-L-glutamine;N2-Acetylglutamine', 'AS-12782', 'A0784', 'NS00013335', 'D07063', 'D78076', 'AB00694277_03', 'EN300-7399047', 'PENTAKIS(N(SUP 2)-ACETYL-L-GLUTAMINATO)', 'A817539', '(2S)-2-(acetylamino)-5-amino-5-oxopentanoic acid', 'J-523437', 'W-107275', 'Q63390525', 'Z756456072', '(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoic acid', 'F1F2182D-A535-4374-AF94-9D900EC2161E', 'ACT07683', 'A16388', 'α-N-Acetyl-L-glutamine; N2-Acetylglutamine', 'Aceglutamide', 'Aceglutamide', '2490-97-3']	188.079707	-1.1587999999999987	both	mcebio	pluskal_mce_1D3_F4_id
ZKMNUMMKYBVTFN-HNNXBMFYSA-N	ZKMNUMMKYBVTFN	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Ropivacaine	"['Ropivacaine', '84057-95-4', '(S)-Ropivacaine', 'Ropivacainum', 'Ropivacaina', 'Naropin', 'Ropivacaine [INN]', 'Ropivicaine', 'Noropine', 'Narop', 'Ropivacaina [Spanish]', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacainum [INN-Latin]', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacaina [INN-Spanish]', 'Ropivacaine base', 'UNII-7IO5LYA57N', '7IO5LYA57N', 'CHEBI:8890', 'TLC590', ""(-)-1-Propyl-2',6'-pipecoloxylidide"", 'TLC-590', ""1-propyl-2',6'-pipecoloxylidide"", '(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide', 'L-N-n-propylpipecolic acid-2,6-xylidide', 'LEA 103', ""(S)-(-)-1-propyl-2',6'-pipecoloxylidide"", 'DTXSID4040187', '(2S)-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine (INN)', 'MFCD00864425', ""(-)-1-Propyl-2',6'-dimethyl-2-piperidylcarboxyanilid"", 'LEA-103', 'S-Ropivacaine', 'Ropivacainum (INN-Latin)', 'Ropivacaina (INN-Spanish)', 'ROPIVACAINE (USP-RS)', 'ROPIVACAINE [USP-RS]', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE"", ""(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", 'LEA-103 HCl', '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE', 'Naropin (TN)', 'NCGC00164597-01', 'Ropivacaine [INN:BAN]', 'CHEBI:60802', 'N-n-propylpipecolic acid-2,6-xylidide', ""1 Propyl 2',6' pipecoloxylidide"", 'AL-381', 'ROPIVACAINE [MI]', ""1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2S)-', 'ROPIVACAINE [VANDF]', 'SCHEMBL33292', 'ROPIVACAINE [WHO-DD]', 'BIDD:GT0203', 'Narop; Noropine; LEA-103', 'GTPL7602', 'CHEMBL1077896', 'DTXCID2020187', 'N01BB09', 'ZKMNUMMKYBVTFN-HNNXBMFYSA-N', 'HY-B0563', 's5504', 'AKOS017343283', 'CCG-267197', 'DB00296', 'AS-35173', 'CS-0009514', 'NS00001426', 'R0251', 'C07532', 'D08490', 'AB00698466-07', 'AB00698466_10', 'EN300-7436767', 'A840710', 'Q279504', 'Q-201677', 'Z2235811359', '(s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine hydrochloride', '98717-15-8', 'BBL102321', 'STL556120', 'Ropivacaine', 'Ropivacaine', '84057-95-4']"	274.204513	3.0164100000000014	positive	mcebio	pluskal_mce_1D3_F4_id
CESYKOGBSMNBPD-UHFFFAOYSA-N	CESYKOGBSMNBPD	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	methyclothiazide	['methyclothiazide', '135-07-9', 'Enduron', 'Aquatensen', 'Duretic', 'Methyclothiazid', 'Methycyclothiazide', 'Enduronum', 'Methychlothiazide', 'METHYLCLOTHIAZIDE', 'Methylcyclothiazide', 'Methylchlorothiazide', 'Ciba 7272-Su', 'Aquaresen', 'Meticlotiazida', 'Meticlotiazide', 'Methyclothiazidum', 'NSC-110431', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide', 'Meticlotiazida [INN-Spanish]', 'Methyclothiazidum [INN-Latin]', 'NSC 110431', 'HSDB 3363', 'Aquatensen;Enduron', 'EINECS 205-172-2', 'UNII-L3H46UAC61', 'CI-625', 'BRN 0765361', 'L3H46UAC61', '6-Chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'DTXSID6023313', 'Methyclothiazide, (+)-', 'Methyclothiazide, (-)-', '6-Chloro-3-chloromethyl-2-methyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', 'NSC110431', 'R00UUL4SRN', 'R6KDH2S0SX', 'MLS002704228', 'CHEBI:6847', 'DTXCID403313', '6-Chloro-3-(chloromethyl)-2-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '96783-15-2', 'EUTRON COMPONENT METHYCLOTHIAZIDE', 'Naturon (VAN)', 'NCGC00167446-01', 'ENDURONYL COMPONENT METHYCLOTHIAZIDE', 'METHYCLOTHIAZIDE COMPONENT OF EUTRON', 'Methyclothiazide [USAN:USP:INN:BAN:JAN]', 'DIUTENSEN-R COMPONENT METHYCLOTHIAZIDE', 'Meticlotiazide [DCIT]', 'METHYCLOTHIAZIDE COMPONENT OF ENDURONYL', 'METHYCLOTHIAZIDE COMPONENT OF DIUTENSEN-R', 'Meticlotiazida (INN-Spanish)', 'Methyclothiazidum (INN-Latin)', 'METHYCLOTHIAZIDE (MART.)', 'METHYCLOTHIAZIDE [MART.]', 'METHYCLOTHIAZIDE (USP-RS)', 'METHYCLOTHIAZIDE [USP-RS]', 'METHYCLOTHIAZIDE (USP MONOGRAPH)', 'METHYCLOTHIAZIDE [USP MONOGRAPH]', '(+/-)-6-CHLORO-3-(CHLOROMETHYL)-3,4-DIHYDRO-2-METHYL-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide, (+)-', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide, (-)-', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide', '96783-14-1', 'CAS-135-07-9', 'Enduron (TN)', 'Methyclothiazide (USAN:USP:INN:BAN:JAN)', 'Methyclothiazide (JAN/USP/INN)', 'UNII-R00UUL4SRN', 'UNII-R6KDH2S0SX', 'CHEMBL1577', 'SCHEMBL49396', 'METHYCLOTHIAZIDE [MI]', '(+-)-6-Chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'METHYCLOTHIAZIDE [INN]', 'METHYCLOTHIAZIDE [JAN]', 'METHYCLOTHIAZIDE [HSDB]', 'METHYCLOTHIAZIDE [USAN]', 'GTPL7235', 'METHYCLOTHIAZIDE [VANDF]', 'C03AA08', 'METHYCLOTHIAZIDE [WHO-DD]', 'HMS3264D19', 'HMS3652E06', 'Pharmakon1600-01503841', 'HY-B0562', 'Tox21_112450', 'NSC760078', 's4057', 'METHYCLOTHIAZIDE [ORANGE BOOK]', 'AKOS015896465', 'Tox21_112450_1', 'CCG-213705', 'DB00232', 'KS-5138', 'NSC-760078', '6-chloro-3-chloromethyl-3,4-dihydro-2-methyl-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide', 'NCGC00167446-02', 'NCGC00167446-03', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide, (+-)-', '6-Chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-2H-1,2, 4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'AS-12982', 'SMR001550236', 'NS00010492', 'SW219271-1', 'C07765', 'D00656', 'EN300-122353', 'G12545', 'WLN: T66 BSWN EM DHJ C1 D1G HG ISZW', 'AB01014600_03', 'AB01014600_04', 'A806880', 'Q6823919', 'BRD-A95340155-001-05-5', '3-AMINO-3-(2,5-DIHYDROXY-PHENYL)-PROPIONICACID', 'Z1541759222', '6-Chloro-3-(chloromethyl)-3,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE, 6-CHLORO-3-(CHLOROMETHYL)-3,4-DIHYDRO-2-METHYL-, 1,1-DIOXIDE, (+/-)-', '2H-1,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide', '6-chloranyl-3-(chloromethyl)-2-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', '6-Chloro-3-(chloromethyl)-2-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide #', '6-chloro-3-(chloromethyl)-2-methyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', 'FT-0654252', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1?^{6},2,4-benzothiadiazine-7-sulfonamide', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-16,2,4-benzothiadiazine-7-sulfonamide', 'methyclothiazide', 'Methyclothiazide', '135-07-9']	358.956803	0.0016699999999999	negative	mcebio	pluskal_mce_1D3_F5_id
ZKLPARSLTMPFCP-OAQYLSRUSA-N	ZKLPARSLTMPFCP	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	Levocetirizine	['Levocetirizine', '130018-77-8', '(R)-cetirizine', '(-)-Cetirizine', 'Xarlin', 'Xazal', 'Cetirizine, (r)-', 'Cetirizine (r)-form', 'Cetirizine, (-)-', 'UNII-6U5EA9RT2O', '6U5EA9RT2O', 'Acetic acid, (2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-', 'DTXSID60156294', 'levocetrizine', '2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid', 'Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-', 'LEVOCETIRIZINE (MART.)', 'LEVOCETIRIZINE [MART.]', '(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid', '(-)-Cetirizine Dihydrochloride', 'Levocetirizine (dihydrochloride)', '2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid', 'ACETIC ACID, (2-(4-((R)-(4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)', 'SMR000466315', '(R)-2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid', 'levocetirizinum', '(R)-Cetirizine (dihydrochloride)', 'Levocetirizina', 'Vozet', 'R-levocetirizine', '(2-{4-[(R)-(4-Chlorophenyl)phenylmethyl]piperazin-1-yl}ethoxy)acetic acid', 'Levocetirizine [USAN:INN:BAN]', '(2-(4-((R)-(4-CHLOROPHENYL)PHENYLMETHYL)PIPERAZIN-1-YL)ETHOXY)ACETIC ACID', '2-(2-(4-((R)-(4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid', 'Xazal (TN)', 'Levocetirizine [INN]', 'Cetirizine (-) isomer', 'SCHEMBL4914', 'Levocetirizine (USAN/INN)', 'LEVOCETIRIZINE [USAN]', 'MLS000759420', 'MLS001401375', 'BIDD:GT0791', 'LEVOCETIRIZINE [VANDF]', 'Singulair and xyzal combination', 'GTPL1214', 'LEVOCETIRIZINE [WHO-DD]', 'CHEMBL1201191', 'DTXCID1078785', 'BDBM85030', 'CHEBI:94559', 'HCP1102', 'R06AE09', 'ZKLPARSLTMPFCP-OAQYLSRUSA-N', 'HMS2051N10', 'HMS2231M24', 'CETIRIZINE (R)-FORM [MI]', 'HCP 1102', 'HY-B0814', 'PDSP1_000117', 'PDSP1_000269', 'PDSP2_000117', 'PDSP2_000268', 's5864', '(2-(4-((R)-p-chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid', '(2-(4-((R-p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid', 'AKOS016844241', 'CCG-101021', 'DB06282', 'NCGC00263567-04', 'AC-15295', 'CS-0012812', 'NS00071601', 'D07402', 'G13265', 'AB00639972-08', 'A806002', 'EN300-20600167', 'Q421091', 'H230000000', '2-[2-[4-[(R)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid', '2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]acetic acid', 'Levocetirizine HCl', '130018-87-0', 'Levocetirizine', 'Levocetirizine (dihydrochloride)', '130018-87-0']	388.15537	3.038780000000001	positive	mcebio	pluskal_mce_1D3_F5_id
UFLGIAIHIAPJJC-UHFFFAOYSA-N	UFLGIAIHIAPJJC	CN(C)CCN(Cc1ccccc1)c1ccccn1	CN(C)CCN(Cc1ccccc1)c1ccccn1	tripelennamine	"['tripelennamine', 'Pyribenzamine', 'Pyrinamine base', 'Tripelennamin', '91-81-6', 'Benzoxale', 'Piribenzil', 'Resistamine', 'Cizaron', 'Tonaril', 'Tripelenamine', 'Tripelennamina', 'Pyribenzamin', 'Ts and Blues', 'Tripelannamine', 'Tripelenamina', 'Tripelennaminum', 'Vetibenzamina', 'Tripelennamine [INN]', ""1,2-Ethanediamine, N,N-dimethyl-N'-(phenylmethyl)-N'-2-pyridinyl-"", 'NCI-C60662', 'Tripelenamina [INN-Spanish]', 'Tripelennaminum [INN-Latin]', 'Pyristine (piristina)', '2-(Benzyl(2-dimethylaminoethyl)amino)pyridine', ""N,N-Dimethyl-N'-benzyl-N'-(2-pyridyl)ethylenediamine"", 'NSC 118946', ""N-Benzyl-N-(2-pyridyl)-N',N'-dimethyl ethylenediamine"", 'HSDB 5191', '2-(N-Benzyl-N-(2-dimethylaminoethyl)amino)pyridine', ""N-Benzyl-N',N'-dimethyl-N-2-pyridylethylenediamine"", 'UNII-3C5ORO99TY', 'beta-Dimethylaminoethyl-2-pyridylbenzylamine', 'beta-Dimethylaminoethyl-2-pyridylaminotoluene', 'EINECS 202-100-1', '3C5ORO99TY', ""N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", 'NSC-118946', 'BRN 0227074', ""N,N-Dimethyl-N'-(phenylmethyl)-N'-2-pyridinyl-1,2-ethanediamine"", 'Tripelennamine (INN)', 'N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine', '2750 R.P.', ""N-Benzyl-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine"", 'Benzyl-(alpha-pyridyl)-dimethylaethylendiamin', '2-[Benzyl(2-dimethylaminoethyl)amino]pyridine', ""Ethylenediamine, N-benzyl-N',N'-dimethyl-N-(2-pyridyl)-"", ""N,N-Dimethyl-N'-benzyl-N'-(alpha-pyridyl)ethylenediamine"", 'Pyridine, 2-(benzyl(2-(dimethylamino)ethyl)amino)-', 'CHEBI:9741', 'DTXSID8023717', 'Benzyl-.alpha.-pyridyl-dimethyl-aethylendiamin', '.beta.-Dimethylaminoethyl-2-pyridylaminotoluene', '5-22-08-00378 (Beilstein Handbook Reference)', 'Pyridbenzamine', 'Tripellenamine', 'Triplennamine', ""N,N-Dimethyl-N'-benzyl-N'-(.alpha.-pyridyl)ethylenediamine"", ""N-Benzyl-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine"", '.beta.-Dimethylaminoethyl-2-pyridylbenzylamine', ""N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;hydron;chloride"", 'Tripelennamina [Italian]', 'Tripelenamina (INN-Spanish)', 'Tripelennaminum (INN-Latin)', '2-[N-Benzyl-N-(2-dimethylaminoethyl)amino]pyridine', 'Pyridine, 2-[benzyl[2-(dimethylamino)ethyl]amino]-', 'Tripelennamine [INN:BAN]', 'Benzyl-(alpha-pyridyl)-dimethylaethylendiamin [German]', 'ReCovr (Salt/Mix)', 'Dehistin (Salt/Mix)', 'Ahistamin (Salt/Mix)', 'Spectrum_000141', 'Stanzamine (Salt/Mix)', 'Tri-Tumine (Salt/Mix)', 'Spectrum2_000957', 'Spectrum3_001696', 'Spectrum4_000374', 'Spectrum5_001581', 'TRIPELENNAMINE [MI]', '2-(benzyl(2-(dimethylamino)ethyl)amino)pyridine', 'CHEMBL1241', 'Oprea1_266730', 'SCHEMBL17970', 'BSPBio_003252', 'KBioGR_000867', 'KBioSS_000621', 'TRIPELENNAMINE [HSDB]', 'DivK1c_000534', 'TRIPELENNAMINE [VANDF]', 'SPBio_000954', 'DTXCID803717', 'GTPL7318', ""N-Benzyl-N',N'-dimethyl-N-2-(pyridylethylene)diamine"", 'TRIPELENNAMINE [WHO-DD]', 'BDBM81471', 'KBio1_000534', 'KBio2_000621', 'KBio2_003189', 'KBio2_005757', 'KBio3_002472', 'D04AA04', 'R06AC04', 'NINDS_000534', 'UFLGIAIHIAPJJC-UHFFFAOYSA-N', 'AntiAllergicum Medivet (Salt/Mix)', 'NSC_5587', 'WLN: T6NJ BN1R&2N1&1', '1,2-Ethanediamine,N1,N1-dimethyl-N2-(phenylmethyl)-N2-2-pyridinyl-', 'HY-17428A', ""N,N-dimethyl-N'-(phenylmethyl)-N'-pyridin-2-ylethane-1,2-diamine"", 'NSC118946', 'DB00792', 'CAS_91-81-6', 'IDI1_000534', 'WLN: T6NJ BN1R&2N1&1 &GH', 'NCGC00018125-01', 'NCGC00018125-02', 'NCGC00018125-03', 'SBI-0051548.P002', 'CS-0009189', 'NS00003396', 'Benzyl-(.alpha.-pyridyl)-dimethylaethylendiamin', 'C07180', 'D08645', 'EN300-708778', 'Tripelennamine 1000 microg/mL in Acetonitrile', 'AB00053562_13', 'AB00053562_14', 'L000603', 'Q415203', ""1, N,N-dimethyl-N'-(phenylmethyl)-N'-2-pyridinyl-"", 'BRD-K57033106-048-02-8', 'BRD-K57033106-048-03-6', 'Pbz-Sr', ""N\\'-benzyl-N,N-dimethyl-N\\'-pyridin-2-ylethane-1,2-diamine"", '154-69-8', 'Tripelennamine (hydrochloride)', 'Tripelennamine hydrochloride', 'Tripelennamine Hcl', 'Ahistamin', 'Dehistin', 'Piristin', 'Pyrinamine', 'Stanzamine', 'Pyribenzamine hydrochloride', 'AntiAllergicum Medivet', 'Dehistin monohydrochloride', 'Pyribenzamine monohydrochloride', 'Tripelennamine monohydrochloride', 'N1-Benzyl-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine hydrochloride', 'Pyribenzamine HCl', '22306-05-4', 'FWV8GJ56ZN', 'NSC-409943', '154-69-8 (HCl)', 'SMR000058623', 'MLS000069522', 'MLS001148406', ""N-Benzyl-N',N'-dimethyl-N-2-pyridyl-ethylenediamine hydrochloride"", ""N,N-Dimethyl-N'-(2-pyridyl)-N'-benzylethylenediamine hydrochloride"", 'Tripelennamine hydrochloride [USP]', ""1,2-Ethanediamine, N,N-dimethyl-N'-(phenylmethyl)-N'-2-pyridinyl-, hydrochloride"", ""1,2-Ethanediamine, N,N-dimethyl-N'-(phenylmethyl)-N'-2-pyridinyl-, monohydrochloride"", '2-(Benzyl(2-(dimethylamino)ethyl)amino)pyridine hydrochloride', '2-(Benzyl(2-(dimethylamino)ethyl)amino)pyridine monohydrochloride', 'ReCovr', ""N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;hydrochloride"", 'Tri-Tumine', 'Tripelennamine hydrochloride (USP)', 'N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine hydrochloride', 'N,N-dimethyl-N-(phenylmethyl)-N-pyridin-2-ylethane-1,2-diamine hydrochloride', 'CCRIS 1969', 'Re-Covr Injectable (Veterinary)', 'SR-01000003013', 'EINECS 205-833-5', 'UNII-FWV8GJ56ZN', 'NIH 10186', 'NSC 409943', 'Pyrabenzamine', '2-[Benzyl[2-(dimethylamino)ethyl]amino]pyridine hydrochloride', '2-[Benzyl[2-(dimethylamino)ethyl]amino]pyridine monohydrochloride', 'MFCD00012815', 'Tripelennamine chloride', 'CPD000058623', 'N-Benzyl-N-dimethylaminoethyl alpha-aminopyridine hydrochloride', 'Opera_ID_1597', 'Pyridine, 2-(benzyl(2-(dimethylamino)ethyl)amino)-, hydrochloride', 'Tripelennaminehydrochloride', 'Tripelenamine hydrochloride', ""Ethylenediamine, N-benzyl-N',N'-dimethyl-N-(2-pyridyl)-, hydrochloride"", 'Tripelannamine hydrochloride', ""N-Benzyl-N-alpha-pyridyl-N',N'-dimethyl-aethylendiamin-hydrochlorid [German]"", 'PBZ-SR (TN)', 'N(sup 1)-alpha-Pyridyl-N(sup 1)-benzyl-N,N-dimethyl ethylenediamine monohydrochloride', 'SCHEMBL98916', 'MLS000758254', 'MLS001423999', 'Chloropyramine Impurity 1 HCl', 'CHEMBL1200446', 'DTXSID6026248', 'Pyristine (pristina) hydrochloride', ""N-Benzyl-N-alpha-pyridyl-N',N'-dimethyl-aethylendiamin-hydrochlorid"", 'NSC409943', 'Pyridine, 2-(benzyl(2-(dimethylamino)ethyl)amino)-, monohydrochloride', 's3146', 'AKOS015913800', ""N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine hydrochloride"", 'CCG-100816', 'CS-1395', 'NC00066', '1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)-N2-2-pyridinyl-, hydrochloride (1:?)', 'TRIPELENNAMINE HYDROCHLORIDE [MI]', 'AS-59347', 'HY-17428', 'DB-043233', 'TRIPELENNAMINE HYDROCHLORIDE [MART.]', 'TRIPELENNAMINE HYDROCHLORIDE [VANDF]', 'FT-0631854', 'SW197446-3', 'TRIPELENNAMINE HYDROCHLORIDE [USP-RS]', 'TRIPELENNAMINE HYDROCHLORIDE [WHO-DD]', 'D02091', 'D70467', 'EN300-123046', 'WLN: T6NJ BN1R & 2N1 & 1 & GH', 'TRIPELENNAMINE HYDROCHLORIDE [GREEN BOOK]', 'Tripelennamine hydrochloride, analytical standard', 'A809564', 'TRIPELENNAMINE HYDROCHLORIDE [ORANGE BOOK]', 'SR-01000003013-6', 'SR-01000003013-7', 'TRIPELENNAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'W-108029', 'Q27278242', 'Z1546621741', ""Ethylenediamine,N'-dimethyl-N-(2-pyridyl)-, hydrochloride"", 'Tripelennamine hydrochloride 100 microg/mL in Acetonitrile', '2-(Benzyl(2-(dimethylamino)ethyl)amino)-pyridine hydrochloride', '2-(benzyl(2-(dimethylamino)ethyl)amino)-pyridinhydrochloride', '2-(benzyl(2-(dimethylamino)ethyl)amino)pyridinemonohydrochloride', ""1, N,N-dimethyl-N'-(phenylmethyl)-N'-2-pyridinyl-, monohydrochloride"", 'N-[Benzyl-N-(dimethylamino)ethyl] .alpha.-aminopyridine hydrochloride', ""N-benzyl-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine hydrochloride"", ""N-Benzyl-N-.alpha.-pyridyl-N',N'-dimethyl-aethylendiamin-hydrochlorid"", '1,2-Ethanediamine,n1,n1-dimethyl-n2-(phenylmethyl)-n2-2-pyridinyl-,hydrochloride', 'N(sup 1)-.alpha.-Pyridyl-N(sup 1)-benzyl-N,N-dimethyl ethylenediamine monohydrochloride', 'N~1~-benzyl-N~2~,N~2~-dimethyl-N~1~-(2-pyridinyl)-1,2-ethanediamine hydrochloride', 'Tripelennamine hydrochloride, United States Pharmacopeia (USP) Reference Standard', ""N'-benzyl-N,N-dimethyl-N'-(2-pyridyl)ethane-1,2-diamine hydrochloride;Tripelennamine hydrochloride"", 'tripelennamine', 'Tripelennamine (hydrochloride)', '154-69-8']"	255.173548	2.21448	positive	mcebio	pluskal_mce_1D3_F5_id
XSDQTOBWRPYKKA-UHFFFAOYSA-N	XSDQTOBWRPYKKA	NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1	NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1	AMILORIDE	['AMILORIDE', '2609-46-3', 'Amipramidin', 'Guanamprazin', 'Guanamprazine', 'Amipramizid', 'Midamor', 'Amilorida', 'Amipramizide', '3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide', 'Amiloridum', 'Amyloride', 'Amiclaran', 'Amiloridum [INN-Latin]', 'Amilorida [INN-Spanish]', 'N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide', 'N-Amidino-3,5-diamino-6-chlorpyrazincarboxamid', 'CCRIS 6545', 'UNII-7DZO8EB0Z3', 'Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-', '3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide', 'EINECS 220-024-7', '7DZO8EB0Z3', 'Amiloride (INN)', 'CHEBI:2639', 'DTXSID9043853', '3,5-Diamino-N-(aminoiminomethyl)-6-chloropyrazinecarboxamide', 'MK-870', 'CHEMBL945', '137053-86-2', 'DTXCID7023853', 'NCGC00015089-08', 'AMILORIDE [INN]', 'Amiloridum (INN-Latin)', 'Amilorida (INN-Spanish)', 'Amiloride [INN:BAN]', 'AMIPRAMIDINE', '3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide', 'Amiclaran (TN)', 'CAS-2609-46-3', 'Amilorid', 'AmilorideHCl', '3,5-diamino-N-(amino(imino)methyl)-6-chloropyrazine-2-carboxamide', 'Amikal (Hydrochloride dihydrate)', 'Midamor (Hydrochloride dihydrate)', 'MK-870 (Hydrochloride dihydrate)', 'Amipramidin, Midamor', 'N-amidino-3,5-diamino-6-chloro-2-pyrazinecarboxamide', 'Spectrum_000034', 'Tocris-0890', '1f5l', 'AMILORIDE [MI]', 'Prestwick0_000007', 'Prestwick1_000007', 'Prestwick2_000007', 'Prestwick3_000007', 'Spectrum2_000118', 'Spectrum3_000293', 'Spectrum4_000132', 'Spectrum5_000776', 'AMILORIDE [VANDF]', 'Lopac-A-7410', 'AMILORIDE [WHO-DD]', 'Lopac0_000111', 'SCHEMBL27562', 'BSPBio_000013', 'BSPBio_001572', 'BSPBio_001826', 'KBioGR_000292', 'KBioGR_000544', 'KBioSS_000292', 'KBioSS_000394', 'MLS001060798', 'BIDD:GT0466', 'DivK1c_000182', 'SPBio_000136', 'SPBio_001934', 'BPBio1_000015', 'GTPL2421', 'BCBcMAP01_000101', 'BDBM16173', 'KBio1_000182', 'KBio2_000292', 'KBio2_000394', 'KBio2_002860', 'KBio2_002962', 'KBio2_005428', 'KBio2_005530', 'KBio3_000583', 'KBio3_000584', 'KBio3_001326', 'C03DB01', 'NINDS_000182', 'Bio1_000359', 'Bio1_000848', 'Bio1_001337', 'Bio2_000292', 'Bio2_000772', 'HMS1791O14', 'HMS1989O14', 'HMS2089H05', 'HMS2213E05', 'HMS3355K04', 'BCP16815', 'HY-B0285', 'Tox21_110080', 'AKOS015961348', 'Tox21_110080_1', 'CCG-204206', 'DB00594', 'SB74937', 'SDCCGSBI-0050099.P005', 'IDI1_000182', 'IDI1_034042', 'NCGC00015089-01', 'NCGC00015089-02', 'NCGC00015089-03', 'NCGC00015089-04', 'NCGC00015089-05', 'NCGC00015089-06', 'NCGC00015089-07', 'NCGC00015089-09', 'NCGC00015089-11', 'NCGC00015089-12', 'NCGC00015089-13', 'NCGC00015089-14', 'NCGC00015089-15', 'NCGC00015089-16', 'NCGC00015089-17', 'NCGC00015089-24', 'NCGC00024443-02', 'NCGC00024443-05', 'NCGC00024443-06', 'NCGC00024443-07', 'NCGC00024443-09', 'AC-13631', 'LS-13128', 'SMR000486264', '(3,5-Diamino-6-chloropyrazinoyl)guanidine', 'SBI-0050099.P004', 'N-amidino-3,5-diamino-6-chloropyrazinamide', 'AB00053415', 'NS00002250', 'C06821', 'D07447', 'EN300-149459', 'AB00053415-24', 'AB00053415-25', 'AB00053415_26', 'AB00053415_27', 'AB00053415_28', 'Q419995', 'J-016249', 'BRD-K97181089-003-02-3', 'BRD-K97181089-310-03-0', 'N-amidino 3,5-diamino-6-chloro-2-pyrazinecarboxamide', 'F2173-0531', 'N-(3,5-Diamino-6-chloro-pyrazine-2-carbonyl)-guanidine', '3,5-diamino-N-carbamimidoyl-6-chloro-pyrazine-2-carboxamide', '3, 5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide', '3,5-diamino-6-chloro-N-(diaminomethylene)pyrazinamide;hydrochloride', 'ACT05635', 'ACT05652', 'BBL028157', 'STL373007', 'FT-0703177', '2016-88-8', 'Amiloride (hydrochloride)', 'AMILORIDE HYDROCHLORIDE', 'Amiloride HCL', 'Amiloride chloride', 'Amiloride HCl anhydrous', 'Amiloride hydrochloride anhydrous', 'MK-870 hydrochloride', 'Amiloride hydrochloride hydrate', 'Amiloride Hydrocholride', 'N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride', '3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide hydrochloride', 'MLS000028442', 'DTXSID2024452', 'CHEBI:84743', 'N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide monohydrochloride', '3,5-Diamino-N-(aminoiminomethyl)-6-chloropyrazinecarboxamide hydrochloride', '3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride', '7M458Q65S3', 'SMR000058414', 'Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-, monohydrochloride', 'DTXCID504452', 'Amiloride * HCl', 'Anhydrous Amiloride Hydrochloride', 'CAS-2016-88-8', 'CCRIS 5959', 'C6H8ClN7O.HCl', 'EINECS 217-958-2', 'SR-01000000059', 'UNII-7M458Q65S3', '3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide hydrochloride', 'Amiloride Hydrochloride, Anhydrous', 'Opera_ID_212', 'amiloride monohydrochloride', 'Pyrazinecarboxamide, N-amidino-3,5-diamino-6-chloro-, monohydrochloride', 'Amiloride Hydrochloride,(S)', 'SCHEMBL41233', 'MLS001148092', 'SPECTRUM1500112', 'CHEMBL540851', 'HY-B0285A', 'Amiloride hydrochloride (Midamor)', 'HMS1920C03', 'Pharmakon1600-01500112', 'ACT02592', 'BCP15584', 'CAA01688', 'n-amidino-3,5-diamino-6-chloro-pyrazinecarboxamidmonohydrochloride', 'AMILORIDE HYDROCHLORIDE [MI]', 'Tox21_201386', 'Tox21_303068', 'Tox21_500111', 'CCG-38934', 'HB1010', 'NSC755847', 's1811', 'AKOS015955970', 'AKOS030241719', 'FS-4063', 'KS-5339', 'LP00111', '3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide hydrochloride', 'AMILORIDE HYDROCHLORIDE [WHO-DD]', 'NCGC00024443-04', 'NCGC00093608-01', 'NCGC00093608-02', 'NCGC00093608-03', 'NCGC00093608-04', 'NCGC00180909-01', 'NCGC00257079-01', 'NCGC00258937-01', 'NCGC00260796-01', 'AC-12745', 'AC-32027', 'EU-0100111', 'SW196333-4', '3,5-diamino-N-carbamimidoyl-6-chloropyrazine', 'Amiloride, Hydrochloride - CAS 2016-88-8', 'A 7410', 'AMILORIDI HYDROCHLORIDUM [WHO-IP LATIN]', 'A814299', 'EN300-10850183', 'AMILORIDE HYDROCHLORIDE, ANHYDROUS [WHO-IP]', 'SR-01000000059-2', 'SR-01000000059-4', 'W-107643', 'Q27158032', '1-(3,5-diamino-2-chloropyrazine-6-carbonyl)guanidine hcl', 'N-Amido-3,5-diamino-6-chloropyrazine carboxamide hydrochloride dihydrate', '3,5-diamino-6-chloro-n-(diaminomethylene) pyrazinecarboxamide monohydrochloride', '3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydron;chloride', 'AMILORIDE', 'Amiloride (hydrochloride)', '2016-88-8']	229.047886	-2.1079300000000005	positive	mcebio	pluskal_mce_1D3_F5_id
ZEYHEAKUIGZSGI-UHFFFAOYSA-N	ZEYHEAKUIGZSGI	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)O)cc1	4-METHOXYBENZOIC ACID	['4-METHOXYBENZOIC ACID', 'p-Anisic acid', '100-09-4', 'ANISIC ACID', 'p-Methoxybenzoic acid', 'Draconic acid', '4-Anisic acid', 'Benzoic acid, 4-methoxy-', 'ANISIC ACID, PARA', 'para-anisic acid', '1335-08-6', 'Anisic acid, p-isomer', 'P-Methoxy Benzoic Acid', 'Kyselina 4-methoxybenzoova', '4-methoxy-benzoic acid', '4-Methoxy benzoic acid', 'UNII-4SB6Y7DMM3', 'EINECS 202-818-5', '4SB6Y7DMM3', 'MFCD00002542', 'NSC 32742', 'BRN 0508910', 'CHEBI:40813', 'AI3-00893', 'Methoxybenzoic acid', 'NSC-32742', 'DTXSID4059205', 'FEMA NO. 3945', '4-10-00-00346 (Beilstein Handbook Reference)', '4-Methoxybenzoic acid;Draconic acid', 'p-anisate', 'p-methoxybenzoate', 'ANN', 'Benzoic acid, methoxy-', 'Kyselina 4-methoxybenzoova [Czech]', 'anisoic acid', 'EINECS 215-618-8', '4-methoxylbenzoic acid', '1sv3', 'paramethoxy benzoic acid', 'P-ANISIC ACID,', '4-(methoxy)benzoic acid', '4-(methyloxy)benzoic acid', 'bmse000356', 'bmse010012', 'NCIOpen2_004706', 'P-ANISIC ACID [MI]', 'SCHEMBL43335', 'CHEMBL21932', 'P-ANISIC ACID [INCI]', 'DTXCID0032445', 'SCHEMBL12015259', 'p-Anisic acid, >=99%, FG', 'NSC7926', 'BDBM243072', 'HMS1760M22', 'HMS3604D05', 'HMS3746I21', 'p-Anisic acid, analytical standard', 'BCP29617', 'CS-B1766', 'HY-N1394', 'NSC-7926', 'NSC32742', 'STR02874', 'p-Anisic acid, natural, 99%, FG', 'AB2885', 'STK498216', '4-METHOXYBENZOIC ACID [FHFI]', 'AKOS000118883', 'AM86179', 'DB02795', 'PS-3382', 'NCGC00382881-02', 'AC-11353', 'BP-10768', 'SY001719', 'DB-023671', 'A0482', 'NS00013936', '4-Methoxybenzoic acid, ReagentPlus(R), 99%', 'Anisic acid-Melting point 183.5  degrees C', 'EN300-17433', 'C02519', 'p-Anisic acid, Vetec(TM) reagent grade, 98%', 'Anisic acid - Melting point 183.5  masculineC', 'A800042', 'AE-848/32075009', 'Q-200489', 'Q4566032', 'Melting point standard 182-184C, analytical standard', 'Z56931884', 'F1335-0001', '4-Methoxybenzoic acid, certified reference material, TraceCERT(R)', 'InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10', '4-Methoxy-benzoic Acid; 4-Anisic acid; Anisic acid pound>>p-Anisic acid pound>>p-Methoxybenzoic acid', '73424-02-9', 'FT-0653005', 'FT-0658638', 'FT-0671155', '4-Methoxybenzoic acid; Draconic acid', '4-METHOXYBENZOIC ACID', 'p-Anisic acid', '100-09-4']	152.047344	0.87628	missing	mcebio	pluskal_mce_1D3_F5_id
UJLAWZDWDVHWOW-YPMHNXCESA-N	UJLAWZDWDVHWOW	CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1	Tofacitinib	['Tofacitinib', 'Tasocitinib', '477600-75-2', '3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'CP-690550', 'CP 690550', '1259404-17-5', 'rac-Tofacitinib', 'CP-690,550', 'Cp-690 free base', 'tofacitinibum', 'Tofacitinib (CP-690550,Tasocitinib)', '3-((3R,4R)-rel-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'UNII-87LA6FU830', 'Tofacitinib [USAN]', 'CP690550', 'CHEBI:71200', '87LA6FU830', 'CP-690550 FREE BASE', 'CP-690,550 FREE BASE', '(+)-TOFACITINIB', '3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile', 'CP690,550', 'CHEMBL221959', 'CP-690-550', 'HSDB 8311', 'DTXSID90197271', 'racemic-Tasocitinib', '477600-75-2 (free base)', 'Tofacitinib (USAN)', '3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', '3-[(3R,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile', '3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo(2,3-d)pyrimidin-4-yl-, (3R,4R)-', 'C16H20N6O', 'MFCD11035919', '3-[(3R*,4R*)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile', '3-{(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', 'Tofacitinib [USAN:INN]', '3eyg', '3fup', '3lxk', '4oti', '3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile', 'MI1', 'TOFACITINIB [MI]', 'TOFACITINIB [INN]', 'TOFACITINIB [VANDF]', 'JAK inhibitors: tofacitinib', 'TOFACITINIB [WHO-DD]', 'SCHEMBL322753', 'Tofacitinib (CP-690550)', 'GTPL5677', 'AMY3992', 'DTXCID00119762', 'EX-A205', 'L04AA29', 'UJLAWZDWDVHWOW-YPMHNXCESA-N', 'BCPP000274', 'BDBM50193995', 'NSC782351', 'NSC800953', 's2789', 'AKOS005145814', 'AKOS005258733', 'AC-8193', 'BCP9000550', 'CCG-264998', 'CS-0050', 'DB08895', 'GS-6106', 'NSC-782351', 'NSC-800953', 'NCGC00229511-02', 'NCGC00229511-04', 'NCGC00229511-10', 'NCGC00229511-25', 'NCGC00244463-01', 'Tofacitinib (CP-690550, Tasocitinib)', 'HY-40354', 'A7301', 'NS00069315', 'CP- 690 550', 'D09970', 'AB01565786_02', 'EN300-1718468', 'AR-270/43507983', 'J-524314', 'Q3530324', 'BRD-K31283835-001-01-9', 'BRD-K31283835-048-04-4', '(3R,4R)-3-{4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', '(3R,4R)-4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidine propanenitrile', '1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3R,4R)-', '1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-beta-OXO-, (3R,4R)-', '3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile citrate', '3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile', '3-{(3R,4R)-4-methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]piperidin-1-yl}-3-oxo-propionitrile', '3-{(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', '3-{4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}-3-oxopropanenitrile', 'Tofacitinib;3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', '3-((3R,4R)-4-Methyl(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yi)Amino)Piperidin-1-Yl-3-Oxopropaneni', '540737-29-9', 'Tofacitinib (citrate)', 'Tofacitinib citrate', 'Tasocitinib citrate', 'Xeljanz', 'CP-690550 citrate', 'Tofacitinib (CP-690550) Citrate', 'Xeljanz Xr', 'Tofacitinib citrate [USAN]', 'CP-690,550-10', 'Tasocitinib monocitrate', '540737-29-9 (citrate)', 'CP-690550-10', 'O1FF4DIV0D', '3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate', 'CHEBI:71197', '1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)- beta-oxo-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', '2-hydroxypropane-1,2,3-tricarboxylic acid; 3-[(3R,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile', '2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile', 'UNII-O1FF4DIV0D', 'MFCD11616529', '3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate', '3-{(3r,4r)-4-methyl-3-[methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile citrate salt', '3-{(3R,4R)-4-methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl}-amino]-piperidin-1-yl)-3-oxo-propionitrile citrate salt', 'Xeljanz (TN)', 'Tofacitinib monocitrate', 'CP 690550 citrate', 'Tasocitinib citric acid salt', 'CEP-18770(Delanzomib)', 'MLS006010058', 'SCHEMBL1374185', 'CHEMBL2103743', 'Tofacitinib citrate (JAN/USAN)', 'AMY4175', 'DTXSID80202404', 'EX-A204', 'TOFACITINIB CITRATE [JAN]', 'C16H20N6O.C6H8O7', 'TOFACITINIB MONOCITRATE [MI]', 'HB1427', 'HY-40354A', 's5001', 'TOFACITINIB CITRATE [WHO-DD]', 'AKOS022178222', 'CP-690550  - Tofacitinib citrate', 'Tofacitinib citrate, >=98% (HPLC)', 'CCG-269730', 'CS-0928', 'TOFACITINIB CITRATE [ORANGE BOOK]', 'AC-25004', 'AS-19392', 'BT163661', 'SMR004701220', 'CP 690550 citrate (Tofacitinib citrate)', 'CP-690550 Citrate (Tofacitinib Citrate)', 'Tofacitinib citrate (CP-690550 citrate)', 'CP 690550-10', 'D09783', 'EN300-7423761', 'Q27139435', 'Z2235801937', '(3R,4R)-4-Methyl-3-(methyl-7H-pyrro lo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidinepro panenitrile citrate', '(3R,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-?-oxo-1-piperidinepropanenitrile citrate', '(3R,4R)-4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidine propanenitrile 2-hydroxy-1,2,3-propanetricarboxylate', '(3R,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-ss-oxo-1-piperidinepropanenitrile citrate salt', '1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3R,4R)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', '1-PIPERIDINEPROPANENITRILE,4-METHYL-3-(METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YLAMINO)-BETA-OXO-,(3R,4R)-,2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE(1:1)', '3-((3R,4R)-4-METHYL-3-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXO-PROPANENITRILE2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE (1:1)', '3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile mono citrate salt', '3-{(3R,4R)-4-methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile Mono Citrate Salt', 'Tasocitinib (citrate); CP-690550 (citrate)', 'Tofacitinib', 'Tofacitinib (citrate)', '540737-29-9']	312.169859	0.7357499999999997	positive	mcebio	pluskal_mce_1D3_F5_id
SGKRLCUYIXIAHR-AKNGSSGZSA-N	SGKRLCUYIXIAHR	CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2	C[C@H]1c2c(C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@@H]31)c(O)ccc2	doxycycline	['doxycycline', '564-25-0', 'Vibramycin', 'Doxytetracycline', 'Doxycycline (anhydrous)', 'Doxiciclina', 'Doxycyclinum', 'Monodox', 'Doxycycline anhydrous', 'Doxycycline hyclate', '6alpha-Deoxy-5-oxytetracycline', '5-Hydroxy-alpha-6-deoxytetracycline', 'Vibramycine', 'Doxychel', 'Anhydrous doxycycline', '6-alpha-Deoxy-5-oxytetracycline', 'Doxycyclin', 'alpha-6-Deoxy-5-hydroxytetracycline', 'BMY-28689', 'Liviatin', 'Doxycycline (INN)', 'CHEBI:50845', 'Doxy-Caps', 'Doxycycline (hyclate)', '(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '6-Deoxytetracycline', 'Deoxymykoin', 'Dossiciclina', 'Doxitard', 'Doxivetin', 'Doxycen', 'Investin', '(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Doxy-Puren', 'alpha-Doxycycline', 'Doxy-Tabs', 'alpha-6-Deoxyoxytetracycline', 'MMV000011', '2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-', 'Doxysol', 'Jenacyclin', '6-Deoxyoxytetracycline', 'Dossiciclina [DCIT]', 'Doxiciclina [Italian]', 'DOXYCYCLINE [INN]', 'Doxycyclinum [INN-Latin]', 'Doxycycline (internal use)', 'Doxiciclina [INN-Spanish]', '334895S862', 'BU-3839T', 'Zenavod', '24390-14-5', 'DOXCYCLINE ANHYDROUS', 'Oxytetracycline, 6-deoxy-', 'Doxycycline (TN)', 'Doxychel (TN)', 'Vivox (*Hyclate)', 'DMSC (*Fosfatex)', 'NSC633557', 'HSDB 3071', 'Monodox (*monohydrate)', 'BMY28689', 'BU 3839T', 'EINECS 209-271-1', 'BMY 28689', 'Vibramycin (*monohydrate)', '4-Epioxytetracycline, 6-deoxy-', 'GS-3065 (*monohydrate)', 'Doxycycline [USAN:INN:BAN]', 'SR-01000075844', 'UNII-334895S862', 'AB08 (*Fosfatex)', 'Spectrum_000807', '(4S,4aR,5S,5aR,6R,12aS)-4-(DiMethylaMino)-3,5,10,12,12a-pentahydroxy-6-Methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxaMidehydrochloride', 'Spectrum2_000143', 'Spectrum3_000408', 'Spectrum4_000527', 'Spectrum5_000947', 'DOXYCYCLINE [HSDB]', 'UPCMLD-DP021', 'Vibramycin, Doxytetracycline', 'CHEMBL1433', 'Doxycycline hydrochloride hemiethanolate hemihydrate;WC2031', 'Lopac0_000405', 'SCHEMBL40930', 'SCHEMBL66828', 'BSPBio_001936', 'DOXYCYCLINE [WHO-DD]', 'KBioGR_001133', 'KBioSS_001287', 'BIDD:GT0146', 'DivK1c_000345', 'SPBio_000246', 'CHEMBL436921', 'GTPL6464', 'SCHEMBL1176275', 'DTXSID0037653', 'SCHEMBL17826665', 'SCHEMBL19270298', 'SCHEMBL21753474', 'UPCMLD-DP021:001', 'BCBcMAP01_000024', 'KBio1_000345', 'KBio2_001287', 'KBio2_003855', 'KBio2_006423', 'KBio3_001156', 'DTXSID80992212', 'JBIWCJUYHHGXTC-AKNGSSGZSA-N', 'NINDS_000345', 'RPRXAHFLWOCXQL-AKNGSSGZSA-N', 'SGKRLCUYIXIAHR-AKNGSSGZSA-N', 'DOXYCYCLINE ANHYDROUS [MI]', 'HMS2090E06', 'DOXYTETRACYCLINE; DOXYCYCLINE', 'HY-N0565', 'BDBM50592896', 'LMPK07000001', 's5159', 'ANHYDROUS DOXYCYCLINE [MART.]', 'AKOS015900372', 'CCG-204498', 'DB00254', 'SDCCGSBI-0050391.P005', 'IDI1_000345', 'SMP1_000107', 'NCGC00161602-01', 'NCGC00161602-03', 'NCGC00161602-04', 'NCGC00161602-05', 'NCGC00161602-07', 'NCGC00161602-14', 'NCGC00188979-01', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-', '2-Naphthacenecarboxamide, 4-alpha-S-(dimethylamino)-1,4,4a-alpha-5,5a-alpha,6,11,12a-octahydro-3,5-alpha,10,12,12a-alpha-pentahydroxy-6-alpha-methyl-1,11-dioxo-', 'AS-13499', 'SBI-0050391.P004', 'Doxycycline 1000 microg/mL in Acetonitrile', 'CS-0009105', 'NS00005430', 'NS00098627', 'EN300-58337', 'C06973', 'D07876', 'AB00053465-03', 'AB00053465_04', 'AB00053465_05', 'A817263', 'Doxycycline, Antibiotic for Culture Media Use Only', 'Q422442', 'SR-01000075844-7', 'Vibramycin;Doxytetracycline;Doxiciclina;Doxycyclinum', 'W-105517', 'SR-01000075844-18', '(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,6.ALPHA.,12A.ALPHA.))-', '4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid', '7164-70-7', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-', '(4s,4ar,5s,5ar,6r,12as)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', 'Doxycycline hydrochloride hemiethanolate hemihydrate; WC2031', 'doxycycline', 'Doxycycline (hyclate)', '24390-14-5']	444.153266	-1.0760299999999985	both	mcebio	pluskal_mce_1D3_F5_id
XUZMWHLSFXCVMG-UHFFFAOYSA-N	XUZMWHLSFXCVMG	CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1	CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1	Baricitinib	['Baricitinib', '1187594-09-7', 'olumiant', 'LY3009104', 'INCB028050', 'INCB 028050', '2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', 'INCB-028050', 'UNII-ISP4442I3Y', 'LY-3009104', 'ISP4442I3Y', 'Baricitinib [USAN:INN]', '1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', 'LY 3009104', '3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-', 'CHEBI:95341', 'DTXSID30152228', '2-(3-(4-(3H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', 'LY3009104 (phosphate);INCB028050 (phosphate)', 'INCB28050', '3-AZETIDINEACETONITRILE, 1-(ETHYLSULFONYL)-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-1H-PYRAZOL-1-YL]-', 'Baricitinib [USAN]', 'Baricitinib (LY3009104, INCB028050)', 'baricitinibum', 'C16H17N7O2S', 'INCB 28050', 'Olumiant (TN)', '(1-(Ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile', '{1-(ethylsulfonyl)-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]azetidin-3-yl}acetonitrile', '1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-azetidineacetonitrile', '2-(3-(4-(3H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', '3JW', 'BARICITINIB [MI]', 'BARICITINIB [INN]', 'BARICITINIB [JAN]', 'JAK inhibitors: baricitinib', 'BARICITINIB [WHO-DD]', '2-[1-ETHYLSULFONYL-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PYRAZOL-1-YL]AZETIDIN-3-YL]ACETONITRILE', 'MLS006011247', 'SCHEMBL871150', 'Baricitinib (JAN/USAN/INN)', 'Baricitinib (LY3009104)', 'BARICITINIB [EMA EPAR]', 'Baricitinib (INCB028050)', 'GTPL7792', 'CHEMBL2105759', 'DTXCID5074719', 'BARICITINIB [ORANGE BOOK]', 'EX-A413', 'L04AA37', 'XUZMWHLSFXCVMG-UHFFFAOYSA-N', 'HMS3651L17', 'HMS3672M15', 'HMS3747G21', 'BCP04686', 'BDBM50021656', 'MFCD21608464', 'NSC799357', 's2851', 'AKOS022186127', 'AKOS025401933', 'AM81232', 'BCP9000380', 'CCG-268312', 'CS-0724', 'DB11817', 'DS-7641', 'NSC-799357', 'PB27275', 'SB10845', 'NCGC00345839-01', 'NCGC00345839-14', 'NCGC00345839-16', 'AC-27404', 'HY-15315', 'SMR004703006', 'BCP0726000031', 'Baricitinib (INCB28050, LY3009104)', 'FT-0775037', 'NS00072974', 'SW220096-1', 'D10308', 'A892931', 'EN300-24435973', 'J-503551', 'Q4860707', 'Z2724205326', '(1-(Ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)ethanenitrile', '2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl]acetonitrile', 'INCB 28050; INCB28050; LY-3009104;1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyriMidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', '1187595-84-1', 'Baricitinib (phosphate)', 'Baricitinib phosphate', 'Baricitinib phosphate salt', 'INCB-28050', 'XIB47S8NNB', '2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;phosphoric acid', '3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-, phosphate (1:1)', 'Baricitinib?Phosphate', 'CS-1378', 'UNII-XIB47S8NNB', 'INCB-028050 phosphate', 'LY-3009104 phosphate', 'SCHEMBL871037', 'DTXSID30657980', 'BCP15527', 'HY-15315A', 's5754', 'AKOS026750447', 'AC-35322', 'AS-16260', 'A15014', 'C71598', 'A892930', '[1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl]acetonitrile phosphate', '2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile phosphate', '2-(3-(4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile phosphate salt', '2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile phosphoric acid salt', '2-[1-ethylsulfonyl-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile phosphoric Acid', 'Phosphoric acid--{1-(ethanesulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile (1/1)', 'LY3009104 (phosphate); INCB028050 (phosphate)', 'Baricitinib', 'Baricitinib (phosphate)', '1187595-84-1']	371.116444	0.28724	both	mcebio	pluskal_mce_1D3_F5_id
DOTGPNHGTYJDEP-UHFFFAOYSA-N	DOTGPNHGTYJDEP	COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1	COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1	Prexasertib	['Prexasertib', '1234015-52-1', 'LY2606368', 'Prexasertib [USAN]', 'LY-2606368', 'Prexasertib (LY2606368)', '5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile', '820NH671E6', '5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile', '5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile', 'LY2606368 mesylate monohydrate', 'UNII-820NH671E6', '5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile', '2-Pyrazinecarbonitrile, 5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)-', '2-Pyrazinecarbonitrile, 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]-', 'PREXASERTIB [INN]', 'Prexasertib (USAN/INN)', 'LY2606368;Prexasertib', 'PREXASERTIB [WHO-DD]', 'GTPL9549', 'SCHEMBL1975451', 'CHEMBL3544911', 'SCHEMBL18989301', 'SCHEMBL19457660', 'EX-A758', 'DOTGPNHGTYJDEP-UHFFFAOYSA-N', 'DTXSID301031326', 'BCP14380', 'BDBM50524300', 'MFCD25977016', 'NSC758257', 'NSC789570', 'AKOS027427007', 'DB12008', 'NSC-758257', 'NSC-789570', 'SB16662', 'NCGC00390643-02', 'NCGC00390643-06', 'AC-35534', 'HY-18174', 'MS-25835', 'DB-100131', 'NS00073091', 'D11206', 'J-690088', 'Q27269284', '5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2- carbonitrile', '5-[[5-[2-(3-Aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]-2-pyrazinecarbonitrile', 'Sodium (2-(3-fluorophenyl)-6-methoxy-4-oxo-1,4-dihydroquinolin-5-yl)phosphonate', 'FT-0700138', 'LY 2606368;LY-2606368;Prexasertib', 'J3.517.082K', '1234015-58-7', 'Prexasertib (dimesylate)', '5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;methanesulfonic acid', 'SCHEMBL20591301', 'HY-18174E', 'MS-30149', 'CS-0130202', '5-((5-(2-(3-Aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile dimethanesulfonate', 'LY2606368 (dimesylate)', 'Prexasertib', 'Prexasertib (dimesylate)', '1234015-58-7']	365.160023	0.0974100000000012	both	mcebio	pluskal_mce_1D3_F5_id
DBPWSSGDRRHUNT-CEGNMAFCSA-N	DBPWSSGDRRHUNT	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	hydroxyprogesterone	['hydroxyprogesterone', '17ALPHA-HYDROXYPROGESTERONE', '68-96-2', '17-Hydroxyprogesterone', '17a-Hydroxyprogesterone', 'Prodix', 'Prodox', 'Gestageno gador', '17-alpha-Hydroxyprogesterone', 'Setaderm', 'Oxiprogesteronum', 'Pregn-4-ene-3,20-dione, 17-hydroxy-', '17-Hydroxypregn-4-ene-3,20-dione', 'Hidroxiprogesterona', 'Hydroxyprogesteronum', '17alpha-Hydroxy-4-pregnene-3,20-dione', '17alpha-Hydroxy-progesterone', 'Pregn-4-ene-3,20-dione-17-ol', 'delta(4)-Pregnene-17alpha-ol-3,20-dione', '17|A-Hydroxyprogesterone', 'Gestageno', 'Idrossiprogesterone [DCIT]', '17-OH Progesterone', '17-Hydroxypregn-4-en-3,20-dione', 'alpha Hydroxy progesterone', 'HSDB 3343', 'Hydroxyprogesteronum [INN-Latin]', 'Hidroxiprogesterona [INN-Spanish]', '17OHP', '17.alpha.-Hydroxyprogesterone', 'CHEBI:17252', '604-09-1', '17alpha hydroxyprogesterone', 'EINECS 200-699-4', 'NSC 15468', 'NSC-15468', 'BRN 2062088', 'DTXSID6040747', 'UNII-21807M87J2', 'U 3096', 'MLS000028453', 'MLS001076300', '21807M87J2', 'DTXCID4020747', '4-Pregnen-17a-ol-3,20-dione', 'U-3096', '4-08-00-02189 (Beilstein Handbook Reference)', 'Delta4-Pregnen-17alpha-ol-3,20-dione', 'NCGC00093949-03', 'alpha-17Hydroxypregn-4-ene-3,20-dione', 'SMR000058349', 'Hydroxyprogesterone (INN)', '(9beta)-17-Hydroxypregn-4-Ene-3,20-Dione', 'HYDROXYPROGESTERONE [INN]', 'Hydroxyprogesteronum (INN-Latin)', 'Hidroxiprogesterona (INN-Spanish)', 'Idrossiprogesterone', 'CAS-68-96-2', '17alpha-Hydroxypregn-4-ene-3,20-dione', 'Hydroxyprogesterone [INN:BAN]', '17 Hydroxyprogesterone', '17Alpha-hydroxy progesterone', '17 alpha Hydroxyprogesterone', '17 alpha-Hydroxyprogesterone', 'MFCD00003659', '3QZ', 'Pregn-4-ene-3,20-dione, 17-hydroxy-, (17a)-', '(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one', '17-Hydroxyprogeoterone', '17-alpha-Hydroxypregn-4-ene-3,20-dione', '17-hydroxy-progesterone', '17-a-Hydroxyprogesterone', '17-Hydroxyprogesterone, (17 alpha)-Isomer', 'Opera_ID_1812', '17?-Hydroxy Progesterone', 'bmse000472', 'bmse000598', 'Epitope ID:152220', '17|A-Hydroxy Progesterone', 'SCHEMBL8068', 'CHEMBL1062', 'BIDD:PXR0103', 'Lopac0_000565', '17.alpha.-Hydoxyprogesterone', 'MLS002695950', '17-OHP', 'GTPL5104', 'Progesterone, 17alpha-hydroxy-', 'Pregn-4-ene-3,20-dione, 17-hydroxy-, (17.alpha.)-', 'Pregn-4-ene-3, 17-hydroxy-', 'DTXSID00859075', 'HYDROXYPROGESTERONE [HSDB]', 'HMS2090M08', 'HMS2234J04', 'HMS3261B12', 'HYDROXYPROGESTERONE [VANDF]', 'D4-Pregnen-17a-ol-3,20-dione', 'HY-B0891', 'NSC15468', 'Pregn-4-en-17a-ol-3,20-dione', 'HYDROXYPROGESTERONE [WHO-DD]', 'Tox21_111233', 'Tox21_301530', 'Tox21_500565', 'BDBM50423511', 'LMST02030161', 's4507', '17alpha-Hydroxyprogesterone, >=95%', '17a-Hydroxypregn-4-ene-3,20-dione', 'AKOS015955623', 'Tox21_111233_1', 'CCG-204655', 'CS-4354', 'DB14570', 'FD12004', 'KS-5312', 'LP00565', 'SDCCGSBI-0050548.P002', '4-Pregnen-17.alpha.-ol-3,20-dione', 'NCGC00093949-04', 'NCGC00093949-05', 'NCGC00093949-08', 'NCGC00255425-01', 'NCGC00261250-01', '17alpha-hydroxy-pregn-4-ene-3,20-dione', '17.ALPHA.-HYDROXYPROGESTERONE [MI]', '17.alpha.-Hydroxypregna-4-ene-3,20-dione', 'EU-0100565', 'H1250', 'NS00115894', 'C01176', 'D08052', 'H 5752', '17-Hydroxypregn-4-ene-3,20-dione, (+/-)-', 'AB00490003-08', '17-Alpha-Hydroxyprogesterone, 1mg/ml in Methanol', 'Q175901', '17.ALPHA.-HYDROXYPREGN-4-ENE-3,20-DIONE', 'W-104646', '17-Hydroxypregn-4-ene-3,20-dione-, (17.alpha.)-', '7A45BEF6-ADD0-4B3E-A014-2DE930D3B67B', '17alpha-Hydroxyprogesterone, VETRANAL(TM), analytical standard', '(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one', '(8R,10R,13S,17R)-17-Acetyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', '110850-01-6', '4-Pregnen-17alpha-ol-3,20-dione', '17α-Hydroxyprogesterone; 17-OHP', 'hydroxyprogesterone', '17-Hydroxyprogesterone', '68-96-2']	330.219495	3.838400000000002	positive	mcebio	pluskal_mce_1D3_F5_id
HOOWCUZPEFNHDT-ZETCQYMHSA-N	HOOWCUZPEFNHDT	NC(C(=O)O)c1cc(O)cc(O)c1	N[C@H](C(=O)O)c1cc(O)cc(O)c1	(S)-3,5-Dihydroxyphenylglycine	['(S)-3,5-Dihydroxyphenylglycine', '162870-29-3', '(S)-3,5-DHPG', 'S-DHPG', 'L-3,5-Dihydroxyphenylglycine', '(S)-3,5-Dihydroxyphenylglycine hydrate', '(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid', 'Benzeneacetic acid, alpha-amino-3,5-dihydroxy-, (alphaS)-', 'Dihydroxyphenylglycine', '3,5-Dihydroxy-L-phenylglycine', 'CHEMBL39221', 'CF5G2G268A', '(s)-3,5-dihydroxylphenylglycine', 'CHEBI:29474', 'C8H9NO4', 'J516.528H', '(2S)-amino(3,5-dihydroxyphenyl)ethanoic acid', '(S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid', 'CHEBI:75204', '(S)-3,5 DHPG', '(2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid', 'Tocris-0342', 'Tocris-0805', 'Lopac-D-3689', '3,5-Dihydroxy-phenylglycine', 'UNII-CF5G2G268A', 'Lopac0_000328', 'SCHEMBL12648471', 'DTXSID20904031', '3,5-DHPG-(S)', 'HMS3261A17', 'HMS3266F22', 'HMS3411L21', 'HMS3675L21', 'Dihydroxyphenylglycine, (S)-3,5-', 'Tox21_500328', 'BDBM50079183', 'HB0045', 'MFCD11044457', 'AKOS006239507', 'amino(3,5-dihydroxyphenyl)acetic acid', 'CCG-204423', 'DB04228', 'LP00328', 'SDCCGSBI-0050316.P002', 'NCGC00015338-01', 'NCGC00015338-02', 'NCGC00024545-01', 'NCGC00024800-01', 'NCGC00024800-02', 'NCGC00024800-03', 'NCGC00024800-04', 'NCGC00024800-05', 'NCGC00024800-10', 'NCGC00261013-01', 'HY-12598', 'MS-22974', 'Amino-(3,5-dihydroxy-phenyl)-acetic acid', '(2S)-amino(3,5-dihydroxyphenyl)acetic acid', 'CS-0012064', 'EU-0100328', 'NS00068441', '(S)-Amino-(3,5-dihydroxy-phenyl)-acetic acid', 'D 3689', 'E98655', '(S)-2-amino-2-(3,5-dihydroxyphenyl)aceticacid', 'EN300-3004820', 'SR-01000075813', 'SR-01000597444', 'Amino-(3,5-dihydroxy-phenyl)-acetic acid(S-DHPG)', 'J-009981', 'SR-01000075813-1', 'SR-01000597444-1', '(alphaS)-alpha-Amino-3,5-dihydroxybenzeneacetic acid', 'Q27095051', 'BENZENEACETIC ACID, .ALPHA.-AMINO-3,5-DIHYDROXY-, (.ALPHA.S)-', '(S)-3,5-Dihydroxyphenylglycine', '(S)-3,5-DHPG', '162870-29-3']	183.053158	-0.7973300000000003	missing	mcebio	pluskal_mce_1D3_F6_id
YYNXYOVXFJJJHD-OCIHUODESA-N	YYNXYOVXFJJJHD	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)C(CC(C)C)NC(=O)C(O)C(N)Cc3ccccc3)CC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1	SNIPER(ABL)-020	['SNIPER(ABL)-020', 'AKOS037653404', 'AT22729', 'HY-111872', 'CS-0093299', '2-[[6-[4-[2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide', 'SNIPER(ABL)-020', 'SNIPER(ABL)-020', None]	922.392658	1.734360000000007	both	mcebio	pluskal_mce_1D3_F6_id
PZRWOASUSYCAHX-ZKWCBABESA-N	PZRWOASUSYCAHX	CC(C)(COC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)C(=O)NCCC(=O)O	CC(C)(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCC(=O)O	D-Pantothenic acid (hemicalcium salt)	['D-Pantothenic acid (hemicalcium salt)', 'Calcium pantothenate; Calcium D-pantothenate; Vitamin B5 calcium salt', '137-08-6', 'D-Pantothenic acid (hemicalcium salt)', 'D-Pantothenic acid (hemicalcium salt)', '137-08-6']	543.216319	-5.394899999999988	missing	mcebio	pluskal_mce_1D3_F6_id
KGPGQDLTDHGEGT-SZUNQUCBSA-N	KGPGQDLTDHGEGT	CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3c(Cl)cc(cc3)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2c(Cl)c(O)cc(c2)Oc2c(O)ccc1c2)c1cc(c(O)cc1)-c1c(cc(O)cc1OC1OC(CO)C(O)C(O)C1O)C(C(=O)NCCCN(C)C)NC3=O	CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3c(Cl)cc(cc3)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2c(Cl)c(O)cc(c2)Oc2c(O)ccc1c2)c1cc(c(O)cc1)-c1c(cc(O)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C(=O)NCCCN(C)C)NC3=O	Dalbavancin	['Dalbavancin', 'dalbavancin B0', 'A-A-1', 'BI397', 'VER001', '171500-79-1', 'CHEBI:82721', 'MDL 63,397', 'MDL 64,397', 'UNII-808UI9MS5K', 'Dalvance', 'UNII-B0U42518WL', '808UI9MS5K', 'VER 001', 'B0U42518WL', 'BI 397', 'MDL-64397', 'Zeven', 'VER-001', 'Ristomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-(2-deoxy-2-((10-methyl-1-oxoundecyl)amino)-beta-D-glucopyranuronosyl)-38-(((3-(dimethylamino)propyl)amino)carbonyl)-42-O-alpha-D-mannopyranosyl-N15-methyl-', 'dalbavancine', 'dalbavancinum', 'Dalbavancina', 'Dalbavancin?', 'BI-397', 'DALBAVANCIN (MART.)', 'VERO001', 'Dalbavancin [USAN:INN:BAN]', 'CHEMBL3301669', 'DTXCID10820716', 'J01XA04', 'KGPGQDLTDHGEGT-SZUNQUCBSA-N', 'HY-17586A', 'NCGC00420878-02', 'CS-0113796', 'Q5210237', 'RISTOMYCIN A AGLYCONE, 5,31-DICHLORO-38-DE(METHOXYCARBONYL)-7-DEMETHYL-19-DEOXY-56-O-(2-DEOXY-2-((10-METHYL-1-OXOUNDECYL)AMINO)-.BETA.-D-GLUCOPYRANURONOSYL)-38-(((3-(DIMETHYLAMINO)PROPYL)AMINO)CARBONYL)-42-O-.ALPHA.-D-MANNOPYRANOSYL-N15-METHYL-', 'Ristomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-(2-deoxy-2-((10-methyl-1-oxoundecyl)amino)-beta-D-glucopyranuronosyl)-38-(((3-(dimethylamino)propyl)amino)carbonyl)-42-O-alpha-D-mannopyranosyl-N(sup 15)-methyl-', '2227366-51-8', 'Dalbavancin (hydrochloride)', 'Dalbavancin Hydrochloride', 'Dalbavancin HCl', 'CHEMBL3301650', 'Dalbavancin hydrochloride (5:8)', 'A-A 1', 'CS-3579', 'HY-17586', 'MS-32228', 'DALBAVANCIN HYDROCHLORIDE (1:1.6)', 'F85090', 'MDL-63397 (hydrochloride); BI-397 (hydrochloride)', 'Dalbavancin', 'Dalbavancin (hydrochloride)', '2227366-51-8']	1814.608558	-2.1439100000000177	missing	mcebio	pluskal_mce_1D3_F6_id
IECPWNUMDGFDKC-MZJAQBGESA-N	IECPWNUMDGFDKC	CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	fusidic acid	['fusidic acid', 'Fusidine', '6990-06-3', 'Ramycin', 'Fusidate', 'Fucithalmic', 'Fucidic acid', 'Fucidin acid', 'Flucidin', 'Fucidate', 'Taksta', 'Acide fusidique', 'Acido fusidico', 'Fusidinic Acid', 'Acidum fusidicum', 'Sodium fusidate', 'Anhydrous Fusidic Acid', 'CEM-102', 'SQ 16,603', 'NSC-56192', '(-)-Fusidic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid', 'SQ 16603', 'CHEBI:29013', '59XE10C19C', 'SQ-16603', 'UNII-59XE10C19C', 'MLS001332649', 'CEM102', 'DTXSID0023086', 'EINECS 230-256-0', 'MFCD00865135', 'NSC 56192', 'SMR000857101', '(2E)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid', '(Z)-2-((3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid', '29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-', 'Acide fusidique (INN-French)', 'Acide fusidique [INN-French]', 'Acido fusidico (INN-Spanish)', 'Acido fusidico [INN-Spanish]', 'Acidum fusidicum (INN-Latin)', 'Acidum fusidicum [INN-Latin]', 'FUSIDIC ACID (EP IMPURITY)', 'FUSIDIC ACID [EP IMPURITY]', 'FUSIDIC ACID (EP MONOGRAPH)', 'FUSIDIC ACID [EP MONOGRAPH]', 'Acid, Fusidic', '(-)-16beta-acetoxy-3alpha,11alpha-dihydroxyfusida-17(20)Z,24-diene-21-oic acid', '(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid', '(2Z)-2-[(3alpha,4alpha,5alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid', '(3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid', '29-Nor-8alpha,9beta,13alpha,14beta-dammara-17(20),24-dien-21-oic acid, 3alpha,11alpha,16beta-trihydroxy-, 16-acetate, (Z)-', '3alpha,11alpha,16beta-Trihydroxy-29-nor-8alpha,9beta,13alpha,14beta-dammara-17(20),24-dien-21-oic acid 16-acetate', 'Fusidic acid (USAN/INN)', 'fusidic-acid', '1qca', '(2Z)-2-((17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene)-6-methylhept-5-enoic acid', 'FUSIDICACID', 'C.A.S. 62,602', 'Prestwick2_000390', 'FUSIDIC ACID [MI]', 'FUSIDIC ACID [INN]', 'FUSIDIC ACID [USAN]', 'SCHEMBL25646', 'MLS001332650', 'MLS002207094', 'FUSIDIC ACID [WHO-DD]', 'CHEMBL374975', 'DTXCID103086', 'Fusidic acid [USAN:INN:BAN]', 'BDBM58924', 'cid_3000226', 'GTPL10815', 'D06AX01', 'J01XC01', 'S01AA13', 'IECPWNUMDGFDKC-MZJAQBGESA-N', 'HMS2235B11', 'EX-A3797', 'HY-B1350', 'NSC56192', 'Fusidic acid for peak identification', 's3971', '16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid', 'AKOS005146257', 'CCG-269829', 'DB02703', 'DS-3261', 'LMPR0106040001', 'NCGC00485232-01', 'C.A.S. 62,602; Diethanolamine fusidate', 'CS-0013095', 'F1007', 'NS00007426', 'C06694', 'D04281', 'EN300-22411576', 'Q259930', 'Q-201141', 'Fusidic acid, European Pharmacopoeia (EP) Reference Standard', 'Fusidic acid for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2Z)-2-[(3beta,4beta,5alpha,8alpha,9beta,11beta,13alpha,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-heptenoic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid', '(3a,4a,8a,9b,11a,13a,147b,167b,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid', '(3alpha,4alpha,8alpha,9beta,11alpha,13alpha,147beta,167beta,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic Acid', '(Z)-ent-16alpha-(acetyloxy)-3beta,11beta-dihydroxy-4beta,8,14- trimethyl-18-nor-5beta,10alpha-cholesta-17(20),24-dien-21-oate', '2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid', '29-Nor-8.alpha.,13.alpha.,14.beta.-dammara-17(20),24-dien-21-oic acid, 3.alpha.,11.alpha.,16.beta.-trihydroxy-, 16-acetate, (Z)-', '29-Nordammara-17(20), 16-(acetyloxy)-3,11-dihydroxy-, (3.alpha.,4.alpha.,8.alpha.,9.beta.,11.alpha.,13.alpha.,14.beta.,16.beta.,17Z)-', '29-NORDAMMARA-17(20),24-DIEN-21-OIC ACID, 16-(ACETYLOXY)-3,11-DIHYDROXY-, (3.ALPHA.,4.ALPHA.,8.ALPHA.,9.BETA.,11.ALPHA.,13.ALPHA.,14.BETA.,16.BETA.,17Z)', '29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, (3a,4a,8a,9b,11a,13a,14b,16b,17Z)-', '29-NORDAMMARA-17(20),24-DIEN-21-OIC ACID, 16-(ACETYLOXY)-3,11-DIHYDROXY-, (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)', '3.alpha.,16.beta.-Trihydroxy-29-nor-8.alpha.,9.beta.,13.alpha.,14.beta.-dammara-17(20),24-dien-21-oic acid 16-acetate', 'ent-(17Z)-16alpha-(Acetyloxy)-3beta,11beta-dihydroxy-4beta,8,14-trimethyl-18-nor-5beta,10alpha-cholesta-17(20),24-dien-21-oic acid hemihydrate', 'FUCIDIN', 'Fusidate Acid', 'ACT03304', '751-94-0', 'Fusidic acid (sodium salt)', 'Fusidate sodium', 'FUSIDIC ACID SODIUM SALT', 'Fucidine', 'Fusidic acid, sodium salt', 'Fusidic acid sodium', 'Fusidate Sodium [USAN]', 'SQ 16360', 'Fusidin', 'Fucidin leo', 'SQ-16360', 'J7P3696BCQ', 'ZN-6', 'DTXSID9045552', 'Sodium fusidin', 'Sodium 3alpha,11alpha,16beta-trihydroxy-29-nor-8alpha,9beta,13alpha,14beta-dammara-17(20),24-dien-21-oate 16-acetate', 'Fucidina', 'Fusidate sodium (USAN)', 'Intertulle fucidin', 'ZN 6-NA', 'MFCD09054714', 'SMR000326707', 'Sodium fusidate;SQ-16360', 'EINECS 212-030-3', 'oate', 'UNII-J7P3696BCQ', 'Sodium Fusitate', 'Fusidicacidsodium', 'NCGC00017030-01', 'CAS-751-94-0', 'Prestwick_826', 'Fucidin leo (TN)', 'Sodium fusidate (JP17)', 'SCHEMBL74969', 'MLS001076552', 'MLS001333217', 'MLS001333218', 'MLS002153242', 'MLS002207062', 'SODIUM FUSIDATE [JAN]', 'CHEMBL1256987', 'DTXCID7025552', 'SODIUM FUSIDATE [MART.]', 'HY-B1350A', 'FUSIDATE SODIUM [WHO-DD]', 'HMS1569M21', 'HMS2236D08', 'Tox21_110745', 's4663', 'AKOS005146265', 'FUSIDIC ACID SODIUM SALT [MI]', 'SODIUM FUSIDATE [EP MONOGRAPH]', 'CCG-269952', 'CS-4520', 'KS-1299', '29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, monosodium salt, (3.alpha.,4.alpha.,8.alpha.,9.beta.,11.alpha.,13.alpha.,14.beta.,16.beta.,17Z)-', '29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, monosodium salt, (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-', 'C76403', 'D00213', 'A865723', 'Q-201142', 'Q27281314', 'Fusidic acid sodium salt, Antibiotic for Culture Media Use Only', 'sodium;(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-en', 'sodium;(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate', 'Sodium fusidate; SQ-16360', 'fusidic acid', 'Fusidic acid (sodium salt)', '751-94-0']	516.345089	5.6661000000000055	missing	mcebio	pluskal_mce_1D3_F6_id
XQSPYNMVSIKCOC-NTSWFWBYSA-N	XQSPYNMVSIKCOC	Nc1nc(=O)n(C2CSC(CO)O2)cc1F	Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F	Emtricitabine	"['Emtricitabine', '143491-57-0', 'Emtriva', 'Coviracil', '(-)-FTC', '143491-54-7', '4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one', '524W91', 'BW-524W91', 'FTC', 'Racivir', '4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one', 'BW524W91', ""(-)-2'-Deoxy-5-fluoro-3'-thiacytidine"", 'FTC-(-)', 'BW 524W91', '(-)-emtricitabine', '(2R-cis)-4-Amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinone', ""(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine"", 'CHEBI:31536', 'Emtricitabine, (-)-', 'PSI-5004', '145213-48-5', '5-Fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine', 'G70B4ETF4S', '4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one', 'ULS8902U4O', 'Emtritabine', 'DTXSID0040129', ""(-)-2',3'-Dideoxy-5-fluoro-3'-thiacytidine"", 'BW1592', 'MFCD00870151', '(-)-cis-4-amino-5-fluoro-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)-(1H)-pyrimidin-2-one', ""2',3'-Dideoxy-5-fluoro-3'-thiacytidine"", 'NCGC00164564-01', '(-)-(2R,5S)-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, rel-', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, rel-', '524-W-91', 'PSI 5004', '4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one', 'Ftc, dl-', 'Coviracil(TM)', 'DRG-0208', '4-Amino-5-fluoro-1-((2R,5S)-2-hydroxymethyl-[1,3]oxathiolan-5-yl)-1H-pyrimidin-2-one', 'rel-4-Amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone', 'Emtriva(TM)', 'Emtricitabine (Emtriva)', 'SMR002533604', 'C8H10FN3O3S', 'BW 1592', ""2',3',5-FTC"", 'Emtricitabine, (+/-)-', 'HSDB 7337', 'FTC, (-)-', 'UNII-G70B4ETF4S', 'Emtricitabine [USAN:INN]', '(-)-.beta.-L-FTC', 'UNII-ULS8902U4O', 'Emtricitabinum', ""2',3'-Dideoxy-3-thia-5-fluorocytidine"", '(+/-)-FTC', '5-Fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', 'Emtricitabine- Bio-X', 'EMTRICITABINE [MI]', 'CHEMBL885', 'EMTRICITABINE [INN]', 'EMTRICITABINE [JAN]', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, cis-', 'EMTRICITABINE [HSDB]', 'EMTRICITABINE [USAN]', 'SCHEMBL39708', 'EMTRICITABINE [VANDF]', 'MLS003882429', 'MLS006011556', 'MLS006011987', 'EMTRICITABINE [MART.]', 'EMTRICITABINE [USP-RS]', 'EMTRICITABINE [WHO-DD]', 'EMTRICITABINE [WHO-IP]', 'DTXCID8020129', 'EMTRICITABINE [EMA EPAR]', 'GTPL11244', 'EX-A150', 'XQSPYNMVSIKCOC-NTSWFWBYSA-N', 'HMS2089I05', 'HMS3713L12', 'EMTRICITABINE [ORANGE BOOK]', 'Tox21_112193', '((-))-FTC', 'BDBM50107843', 'CS1125', 'FTC-((-))', 'NSC804863', 's1704', 'ATRIPLA COMPONENT EMTRICITABINE', 'DESCOVY COMPONENT EMTRICITABINE', 'EMTRICITABINUM [WHO-IP LATIN]', 'ODEFSEY COMPONENT EMTRICITABINE', 'TRUVADA COMPONENT EMTRICITABINE', 'AKOS015853098', 'AKOS015894950', 'EVIPLERA COMPONENT EMTRICITABINE', 'STRIBILD COMPONENT EMTRICITABINE', 'AM84393', 'CCG-220615', 'CS-1370', 'DB00879', 'NSC-804863', 'DESCOVY COMPONENT OF EMTRICITABINE', 'Emtricitabine (1.0 mg/mL in Methanol)', 'EMTRICITABINE COMPONENT OF ATRIPLA', 'EMTRICITABINE COMPONENT OF DESCOVY', 'EMTRICITABINE COMPONENT OF GENVOYA', 'EMTRICITABINE COMPONENT OF ODEFSEY', 'EMTRICITABINE COMPONENT OF TRUVADA', 'NCGC00164564-06', 'NCGC00164564-09', 'NCGC00164564-10', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2R-cis)-', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, cis-(+-)-', 'AS-14099', 'BE165946', 'EMTRICITABINE COMPONENT OF EVIPLERA', 'EMTRICITABINE COMPONENT OF STRIBILD', 'HY-17427', 'CAS-143491-57-0', 'E1007', 'Emtricitabine 100 microg/mL in Acetonitrile', 'NS00000522', 'SW220172-1', 'D01199', 'D72669', 'EN300-119501', 'M06302', 'AB01275429-01', 'Q422604', 'W-201247', 'W-201248', ""2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE, DL-"", 'Z1521553474', '.beta.-L-(-)-(2R,5S)-5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', '4-Amino-5-fluoro-1-[(2R,5S)-2-hydroxymethyl)-1,3-oxathiolan-5-yl]-2-(1H-pyrimidinone', '5-FLUORO-1-(2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL)CYTOSINE (2R,5S)', '2(1H)-PYRIMIDINONE, 4-AMINO-5-FLUORO-1-((2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL)-', '2(1h)-pyrimidinone,4-amino-5-fluoro-1-((2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-', '2(1H)-Pyrimidinone,4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-', 'ent-Emtricitabine; Emtricitabine IP Impurity D', ""4-Amino-5-fluoro-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone; (+)-2'-Deoxy-3'-thia-5-fluorocytidine; (2S-cis)-4-Amino-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone"", 'Emtricitabine', 'Emtricitabine', '143491-57-0']"	247.04269	0.0642799999999999	positive	mcebio	pluskal_mce_1D3_F6_id
XHOJEECXVUMYMF-IQGLISFBSA-N	XHOJEECXVUMYMF	Cc1cc(C(CO)NC(=O)C(C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1	Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1	ERK1/2 inhibitor 1	['ERK1/2 inhibitor 1', '2095719-90-5', 'CHEMBL4212211', '(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide', '(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide', 'GTPL9973', 'SCHEMBL18766105', 'BDBM50456348', 'AKOS040733122', 'compound 27 [PMID: 29775310]', 'MS-30063', 'HY-112287', 'CS-0044721', 'G16574', '(2R)-2-{6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3H-isoindol-2-yl}-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide', 'ESN', 'ERK1/2 inhibitor 1', 'ERK1/2 inhibitor 1', '2095719-90-5']	549.214282	2.910950000000001	both	mcebio	pluskal_mce_1D3_F6_id
SVUZJWAAXPEMKJ-UHFFFAOYSA-N	SVUZJWAAXPEMKJ	O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2	O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2	PS10	['PS10', '1564265-82-2', '2-[(2,4-Dihydroxyphenyl)sulfonyl]-2,3-Dihydro-1h-Isoindole-4,6-Diol', '2-(2,4-dihydroxyphenyl)sulfonyl-1,3-dihydroisoindole-4,6-diol', 'CHEMBL4082531', 'SCHEMBL16794586', 'BDBM227594', 'AKOS040735635', 'MS-24795', 'HY-121744', 'CS-0083143', 'G16642', 'Q27464592', 'PV0', 'PS10', 'PS10', '1564265-82-2']	323.046358	-0.8535700000000002	negative	mcebio	pluskal_mce_1D3_F6_id
KSCFJBIXMNOVSH-UHFFFAOYSA-N	KSCFJBIXMNOVSH	Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O	Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O	dyphylline	['dyphylline', 'Diprophylline', '479-18-5', '7-(2,3-Dihydroxypropyl)theophylline', 'Lufyllin', 'Neothylline', 'Diprophyllin', 'Glyphylline', 'Protheophylline', 'Aristophyllin', 'Corphyllin', 'Diprofillin', 'Diprofilline', 'Dipropylline', 'Glyphyllin', 'Neophyllin', 'Neutrafillina', 'Neutraphyllin', 'Neutraphylline', 'Neutroxantina', 'Propyphyllin', 'Synthophylline', 'Hidroxiteofillina', 'Astrophyllin', 'Neostenovasan', 'Silbephyllin', 'Silbephylline', 'Asthmolysin', 'Coronarin', 'Glyfyllin', 'Hiphyllin', 'Hyphylline', 'Liactemin', 'Neotilina', 'Neutrafil', 'Purifilin', 'Solufilin', 'Solufyllin', 'Soluphyllin', 'Thefylan', 'Circain', 'Coronal', 'Droxine', 'Dyflex', 'Neophyl', 'Neufil', 'Tefilan', 'Teofen', 'Dilor', 'Theal', 'Neo-Vasophylline', 'COR-theophylline', 'AFI-Phyllin', 'Astmamasit', 'Diprofilina', 'Diprophyllinum', 'Glyphyllinum', 'Isophyllen', 'Circair', 'Dihydroxypropyl theophylline', 'Tesfen', 'Theal ampules', 'Neophyllin M', 'Dihydroxypropyl theopylin', 'Diprofillina', '(1,2-Dihydroxy-3-propyl)thiophyllin', 'Dilor-400', '7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine', 'Dyphilline', 'Iphyllin', '7-(2,3-Dioxypropyl)theophylline', '7-(beta,gamma-Dihydroxypropyl)theophylline', '(+-)-dyphylline', 'Dyphylline (USP)', '1,3-Dimethyl-7-(2,3-dihydroxypropyl)xanthine', 'Diprofilina [INN-Spanish]', '7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione', 'Diprophyllinum [INN-Latin]', '(+-)-diprophylline', 'HSDB 3322', '(+-)-7-(2,3-Dihydroxypropyl)theophylline', 'EINECS 207-526-1', 'MFCD00005759', 'NSC 14305', 'NSC-14305', '7-(2,3-Dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', '7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione', 'Dyphylline [USP]', '7-[2,3-Dihydroxypropyl]-theophylline', '1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-', 'UNII-263T0E9RR9', 'BRN 0284563', 'CHEBI:4728', 'Diprophylline [INN]', 'DTXSID6022975', 'Theophylline, 7-(2,3-dihydroxypropyl)-', '263T0E9RR9', '7-(2,3-Dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', '1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl', 'MLS000069403', 'DTXCID102975', '(+/-)-7-(2,3-dihydroxypropyl)theophylline', '5-26-14-00070 (Beilstein Handbook Reference)', 'NSC14305', '7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'Diphyllin (VAN)', 'SMR000059068', 'Diprofillina [DCIT]', '7-(2,3-dimethylxanthine', 'Diprofilina (INN-Spanish)', 'Dihydroxypropyltheophylline', 'Diprophyllinum (INN-Latin)', 'DYPHYLLINE (USP-RS)', 'DYPHYLLINE [USP-RS]', '1,3-dihydroxypropyl)xanthine', 'DIPROPHYLLINE (MART.)', 'DIPROPHYLLINE [MART.]', 'Theophylline,3-dihydroxypropyl)-', 'DYPHYLLINE (USP MONOGRAPH)', 'DYPHYLLINE [USP MONOGRAPH]', 'DIPROPHYLLINE (EP MONOGRAPH)', 'DIPROPHYLLINE [EP MONOGRAPH]', 'Dihydroxypropyl theopylin (german)', '7-(2,3-dihydroxypropyl)-theophylline', '1H-PURINE-2,6-DIONE, 7-(2,3-DIHYDROXYPROPYL)-3,7-DIHYDRO-1,3-DIMETHYL-, (+/-)-', 'Lufyllin (TN)', '7-(.beta.,.gamma.-Dihydroxypropyl)theophylline', 'WLN: T56 BN DN FNVNVJ B1YQ1Q F1 H1', 'SR-01000002972', 'Diprophylline (JAN/INN)', 'dyphyllyne', '1H-Purine-2, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-', 'NCGC00016455-01', 'Diprophylline,(S)', 'CAS-479-18-5', 'Prestwick_465', 'Dyphylline (Dilor)', 'DIPROPHYLLINEE', 'NEOSTENORASAN', 'PROPYLPHYLLIN', '(+/-)-dyphylline', 'AFI-PHYLLINE', '(+/-)-diprophylline', 'Spectrum_000809', 'DYPHYLLINE [MI]', 'Opera_ID_1754', 'Prestwick0_000033', 'Prestwick1_000033', 'Prestwick2_000033', 'Prestwick3_000033', 'Spectrum2_000090', 'Spectrum3_000411', 'Spectrum4_000530', 'Spectrum5_000953', 'DYPHYLLINE [HSDB]', 'DYPHYLLINE [INCI]', 'DYPHYLLINE [VANDF]', 'DIPROPHYLLINE [JAN]', 'SCHEMBL8192', 'CHEMBL1752', 'Oprea1_363458', 'BSPBio_000125', 'BSPBio_001962', 'KBioGR_001139', 'KBioSS_001289', 'MLS001076466', 'DivK1c_000022', 'SPECTRUM1500269', 'Diprophylline (7-(2,3-Dihydroxypropyl)theophylline)', 'SPBio_000020', 'SPBio_002046', 'DIPROPHYLLINE [WHO-DD]', 'BPBio1_000139', 'GTPL7070', 'DYPHYLLINE [ORANGE BOOK]', 'BDBM82016', 'HMS500B04', 'KBio1_000022', 'KBio2_001289', 'KBio2_003857', 'KBio2_006425', 'KBio3_001182', 'KSCFJBIXMNOVSH-UHFFFAOYSA-', 'R03DA01', 'NINDS_000022', 'HMS1568G07', 'HMS1920K08', 'HMS2091B13', 'HMS2095G07', 'HMS2232K09', 'HMS3372H13', 'HMS3654D18', 'HMS3712G07', 'HMS3884E19', 'Pharmakon1600-01500269', 'BCP02003', 'HY-B0128', 'NSC_3182', 'NSC40844', 'Tox21_110444', 'AC7833', 'CCG-38906', 'NSC-40844', 'NSC756753', 's1504', 'AKOS005203076', 'Tox21_110444_1', 'BCP9000631', 'CS-1901', 'DB00651', 'NSC-756753', '1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-, (+-)-', 'IDI1_000022', 'SMP1_000108', 'NCGC00018099-02', 'NCGC00018099-03', 'NCGC00018099-04', 'NCGC00018099-05', 'NCGC00018099-06', 'NCGC00018099-09', 'NCGC00018099-10', 'NCGC00089736-02', 'NCGC00089736-03', 'NCGC00178894-01', 'NCGC00178894-02', 'AC-11186', 'AS-12460', 'CAS_479-18-5', 'SY011592', 'SBI-0051359.P003', 'AB00051977', 'D3600', 'FT-0632186', 'NS00005860', 'SW196679-3', 'C07819', 'D00691', 'AB00051977-15', 'AB00051977_16', 'AB00051977_17', 'EN300-7392811', 'Q-201013', 'Q1073333', 'SR-01000002972-2', 'SR-01000002972-3', 'SR-01000002972-4', 'BRD-A00827783-001-05-5', 'BRD-A00827783-001-15-4', 'Diprophylline, European Pharmacopoeia (EP) Reference Standard', 'Dyphylline, United States Pharmacopeia (USP) Reference Standard', '1H-PURINE-2,6-DIONE, 7(2,3-DIHYDROXYPROPYL)-3,7-DIHYDRO-1,3-DIMETHYL-', 'InChI=1/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3', 'BBL009638', 'STK796769', 'DB-051485', 'Diphylline', 'dyphylline', 'Diphylline', '479-18-5']	254.101505	-0.8417400000000004	both	mcebio	pluskal_mce_1D3_F6_id
YKBGVTZYEHREMT-KVQBGUIXSA-N	YKBGVTZYEHREMT	Nc1nc(=O)c2c([nH]1)n(C1CC(O)C(CO)O1)cn2	Nc1nc(=O)c2c([nH]1)n([C@H]1C[C@H](O)[C@@H](CO)O1)cn2	312693-72-4	"['312693-72-4', ""2'-Deoxyguanosine monohydrate"", ""2'-Deoxyguanosine hydrate"", '207121-55-9', ""Guanine-2'-deoxyriboside"", '2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one hydrate', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;hydrate', '2-amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihydro-6H-purin-6-one hydrate', '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one hydrate', 'SMR000875305', ""2'-Deoxyguanosinemonohydrate"", 'MFCD00150760', ""2'-DEOXYGUANOSINE HYDRATE, 99%"", ""2'deoxyguanosine monohydrate"", '2-Deoxyguanosine monohydrate', '2`-Deoxyguanosine monohydrate', 'MLS001333660', 'MLS002207025', 'SCHEMBL574489', ""2'-deoxyguanosine mono-hydrate"", ""2'-Deoxyguanosine hydrate,99%"", 'CHEMBL1553489', 'DTXSID601036032', 'HMS2231O12', 'HY-D0185', 'AKOS015896900', 'AC-8208', 'CS-W019719', 'GS-3742', ""Not available;2'-Deoxyguanosine hydrate"", 'AC-32158', 'BP-58851', ""2'-Deoxyguanosine monohydrate, 99-100%"", 'A15473', 'D72731', ""2'-Deoxyguanosine;2'-Deoxyguanosine monohydrate"", '9-(2-Deoxy-beta-D-ribofuranosyl)guanine hydrate', '9-(2-Deoxy-ss-D-erythro-pentofuranosyl)guanine', 'EN300-7385648', ""2'-Deoxyguanosine monohydrate, >=98.0% (HPLC)"", 'A855609', 'J-700043', 'Z1741982135', ""2'-Deoxyguanosine monohydrate, powder, BioReagent, suitable for cell culture, 99-100%"", '2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate', '2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-onehydrate(1:x)', '312693-72-4', ""2'-Deoxyguanosine monohydrate"", '312693-72-4']"	267.096754	-1.56664	negative	mcebio	pluskal_mce_1D3_F6_id
HJBWBFZLDZWPHF-UHFFFAOYSA-N	HJBWBFZLDZWPHF	CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)nc3)C(=O)C23CCC3)cc1	CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)nc3)C(=O)C23CCC3)cc1	apalutamide	['apalutamide', 'ARN-509', '956104-40-8', 'Erleada', 'JNJ-56021927', 'ARN 509', 'Apalutamide [INN]', 'ARN509', 'UNII-4T36H88UA7', '4T36H88UA7', 'Apalutamide (ARN-509)', '4-(7-(6-CYANO-5-(TRIFLUOROMETHYL)PYRIDIN-3-YL)-8-OXO-6-THIOXO-5,7-DIAZASPIRO[3.4]OCTAN-5-YL)-2-FLUORO-N-METHYLBENZAMIDE', 'JNJ 56021927', 'DTXSID40241899', '956104-40-8 (free base)', '4-(7-(6-Cyano-5-(trifluoromethyl)pyridin-3-yl)-8-oxo-6-thioxo-5,7-diazaspiro(3.4)octan-5-yl)-2-fluoro-N-methylbenzamide', '4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluoro-N-methylbenzamide', '4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide', 'BENZAMIDE, 4-(7-(6-CYANO-5-(TRIFLUOROMETHYL)-3-PYRIDINYL)-8-OXO-6-THIOXO-5,7-DIAZASPIRO(3.4)OCT-5-YL)-2-FLUORO-N-METHYL-', 'apalutamida', 'apalutamidum', 'AR509', 'Erleada (TN)', 'ApalutamideARN509?', 'Apalutamide (JAN/INN)', 'APALUTAMIDE [MI]', 'APALUTAMIDE [JAN]', 'APALUTAMIDE [WHO-DD]', 'MLS006011109', 'SCHEMBL909297', 'GTPL9043', 'CHEMBL3183409', 'APALUTAMIDE [ORANGE BOOK]', 'DTXCID20164390', 'EX-A089', 'L02BB05', 'HMS3656N12', 'AMY24182', 'BCP05829', 'AR509/AR-509', 'BDBM50094975', 'MFCD22380626', 'NSC771649', 'NSC794776', 's2840', 'AKOS025401932', 'CCG-264760', 'CS-0885', 'DB11901', 'NSC-771649', 'NSC-794776', 'PB27306', 'NCGC00346725-01', 'NCGC00346725-02', 'NCGC00346725-06', 'AC-27403', 'AS-35181', 'HY-16060', 'SMR004702891', 'NS00072522', 'SW220300-1', '24872560, Erleada, C21H15F4N5O2S', 'D11040', 'EN300-18167004', 'J-519596', 'Q21098975', 'Z2037280438', 'ApalutamideARN509', 'apalutamide', 'Apalutamide', '956104-40-8']	477.088259	2.606230000000001	negative	mcebio	pluskal_mce_1D3_F7_id
ANZXOIAKUNOVQU-UHFFFAOYSA-N	ANZXOIAKUNOVQU	CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1	CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1	Bambuterol	['Bambuterol', '81732-65-2', 'Bambec', 'Bambuterolum', 'Bambuterol (INN)', 'CHEBI:553827', '[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate', 'Y1850G1OVC', '(+-)-5-(2-(tert-Butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)', 'Bambuterolum [Latin]', 'Oxeol', 'BAMBUTEROL [INN]', 'KWD-2183', '(+/-)-Bambuterol;KWD-2183', '(+/-)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)', 'terbutaline bisdimethylcarbamate', 'Bambuterol [INN:BAN]', 'UNII-Y1850G1OVC', 'terbutaline bis(dimethylcarbamate)', 'BAMBUTEROL [MI]', 'Prestwick0_000361', 'Prestwick1_000361', 'Prestwick2_000361', 'Prestwick3_000361', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)', 'SCHEMBL4431', 'BAMBUTEROL [WHO-DD]', 'BSPBio_000481', 'MLS002153785', '()-Bambuterol;KWD-2183', 'SPBio_002402', 'BPBio1_000531', 'CHEMBL521589', 'GTPL6601', 'DTXSID5048550', 'ANZXOIAKUNOVQU-UHFFFAOYSA-N', 'GLXC-25236', 'HMS2089J18', 'HMS2230O15', 'HMS3373N13', 'BCP21793', 'BDBM50235800', 'AKOS005574764', 'CS-3157', 'DB01408', '( inverted exclamation markA)-Bambutero', 'NCGC00179546-01', 'NCGC00179546-02', 'AC-35438', 'HY-17501', 'SMR001233168', 'SBI-0207028.P001', 'NS00003068', 'D07377', 'A840189', 'L004435', 'Q3633651', 'SR-05000001470-1', 'BRD-A17462676-003-03-3', 'BRD-A17462676-003-06-6', '(RS)-5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)', '5-(2-(tert-butylamino)-1-hydroxyethyl)-1,3-phenylene bis(dimethylcarbamate)', '[3-[2-(tert-butylamino)-1-oxidanyl-ethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate', 'N,N-dimethylcarbamic acid [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[dimethylamino(oxo)methoxy]phenyl] ester', 'STK643808', '( inverted exclamation markA)-Bambuterol', 'FT-0602901', '81732-46-9', 'Bambuterol hydrochloride', 'Bambuterol HCl', 'Bambuterol (hydrochloride)', 'Bambuterol-d9Hydrochloride', 'DTXSID8045515', 'CHEBI:59167', '786Q84QZ3F', 'NSC-758916', '[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;hydrochloride', '5-(2-(tert-butylamino)-1-hydroxyethyl)-1,3-phenylene bis(dimethylcarbamate) hydrochloride', 'DTXCID6025515', '3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate hydrochloride', 'Prestwick_777', 'SR-05000001470', '(+/-)-Bambuterol hydrochloride;KWD-2183 hydrochloride', 'UNII-786Q84QZ3F', 'Bambec (TN)', 'MFCD03427293', 'KWD-2183 hydrochloride', 'NCGC00016947-01', 'CAS-81732-46-9', 'MLS002153784', 'SCHEMBL744580', 'SPECTRUM1505173', 'Bambuterol hydrochloride- Bio-X', 'CHEMBL1603534', 'HMS1569I03', 'Pharmakon1600-01505173', 'BCP09503', 'Tox21_110702', 'BAMBUTEROL HYDROCHLORIDE [MI]', 'HY-17501A', 'NSC758916', 's4277', 'AKOS015951295', 'Tox21_110702_1', 'CCG-213966', 'CS-4335', 'KS-1333', 'NSC 758916', 'BAMBUTEROL HYDROCHLORIDE [MART.]', 'BAMBUTEROL HYDROCHLORIDE [WHO-DD]', 'NCGC00096057-01', 'NCGC00179546-05', 'AC-15641', 'BD164235', 'SMR001233167', 'B4564', 'FT-0625127', 'SW196915-3', 'BAMBUTEROL HYDROCHLORIDE [EP IMPURITY]', 'BAMBUTEROL HYDROCHLORIDE [EP MONOGRAPH]', 'D07489', 'T71354', 'Bambuterol hydrochloride, >98% (HPLC), powder', '()-Bambuterol hydrochloride;KWD-2183 hydrochloride', 'SR-05000001470-4', 'SR-05000001470-5', '( inverted exclamation markA)-Bambuterol hydrochloride', 'Q27126505', 'Bambuterol hydrochloride, European Pharmacopoeia (EP) Reference Standard', '5-(2-(t-butylamino)-1-hydroxyethyl)-1,3-phenylene bis(dimethylcarbamate) hydrochloride', '5-(2-(tert-butylamino)-1-hydroxyethyl)-1,3-phenylenebis(dimethylcarbamate)hydrochloride', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride', '(RS)-5-(2-TERT-BUTYLAMINO-1-HYDROXYETHYL)-M-PHENYLENE BIS(DIMETHYLCARBAMATE) HYDROCHLORIDE', 'Carbamic acid, dimethyl-, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-1,3-phenylene ester, monohydrochloride', 'Carbamic acid, N,N-dimethyl-, 3-[[(dimethylamino)carbonyl]oxy]-5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]phenyl ester, hydrochloride (1:1)', '(±)-Bambuterol hydrochloride; KWD-2183 hydrochloride', 'Bambuterol', 'Bambuterol hydrochloride', '81732-46-9']	367.210721	1.24937	positive	mcebio	pluskal_mce_1D3_F7_id
LXNHXLLTXMVWPM-UHFFFAOYSA-N	LXNHXLLTXMVWPM	Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1O	pyridoxine	['pyridoxine', '65-23-6', 'vitamin B6', 'Pyridoxol', 'Pyridoxin', 'Gravidox', '3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine', 'Adermine', 'Hydoxin', 'Pyridoxolum', '3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-', '4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol', '5-Hydroxy-6-methyl-3,4-pyridinedimethanol', 'Pyridoxinum', 'Piridossina', 'Piridoxina', 'Piridossina [DCIT]', '3-Hydroxy-4,5-dimethylol-alpha-picoline', 'Pyridoxinum [INN-Latin]', '12001-77-3', 'Piridoxina [INN-Spanish]', 'Hexabione', '(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol', '2-Picoline-4,5-dimethanol, 3-hydroxy-', 'Pyridoxine [INN:BAN]', '2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine', '2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine', '2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine', 'CHEBI:16709', 'EINECS 200-603-0', '4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol', 'UNII-KV2JZ1BI6Z', 'KV2JZ1BI6Z', 'VitaminB6', 'Vitamin V6', 'Pyridoxin hydrochloride', 'vitamin B-6', '2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine', 'NSC-759148', 'DTXSID4023541', 'Pyridoxine  free base', '2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin [German]', '4,5-Bis(hydroxymethyl)-2-methyl-3-pyridinol', 'Prestwick0_000623', 'Prestwick1_000623', 'Prestwick2_000623', 'Prestwick3_000623', 'Adermin hydrochloride', '2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin', 'TimTec1_000657', 'Oprea1_061614', 'BSPBio_000586', 'CBDivE_015627', 'SPBio_002805', 'DTXCID903541', 'BPBio1_000646', 'Pyridoxine hydrogen chloride', 'Pyridoxine (INN)', 'M.V.I.-12', '65-23-6 (FREE BASE)', '2-methyl-3-hydroxy-4,5-bis(hydroxy-methyl) pyridine', '3-hydroxy-2-Picoline-4,5-dimethanol', 'NSC 759148', 'DB00165', 'CAS-58-56-0', 'SMP2_000230', 'NCGC00016261-01', 'NCGC00016261-03', 'PYRIDOXINE [INN]', 'Pyridoxinum (INN-Latin)', 'Piridoxina (INN-Spanish)', 'C00314', 'AC-907/25014218', 'Adermin', 'Bezatin', 'Pirivitol', 'Infuvite Pediatric', 'CAS-65-23-6', 'PN', 'NSC36225', 'Pyridoxine (Vit B6)', 'SR-05000001644', 'NCGC00164317-01', 'M.V.I.-12 Lyophilized', 'pyridoxina', 'Pridoxine', 'vitaminum b6', 'Beesix (Salt/Mix)', 'nchembio.93-comp1', 'STK177324', 'Becilan (Salt/Mix)', 'Benadon (Salt/Mix)', 'Hexobion (Salt/Mix)', 'Vitamin B6 (TN)', 'Pyridoxol; Vitamin B6', 'Pyridoxine, >=98%', 'Hexabetalin (Salt/Mix)', 'PYRIDOXINE [MI]', 'Vitamin b6,hydrochloride', 'LS-134393', 'PYRIDOXINE [INCI]', 'PYRIDOXINE [VANDF]', 'bmse000288', 'SCHEMBL3506', 'CHEMBL1364', 'PYRIDOXINE [WHO-DD]', 'BIDD:PXR0180', 'VITAMIN B6 [VANDF]', 'P5669_SIGMA', 'PYRIDOXINE [ORANGE BOOK]', 'A11HA02', 'NSC36225 (HCL)', 'Pyridoxol, Vitamin B6, Gravidox', 'AIDS006784', 'HMS2093L07', 'KUC106691N', 'Pharmakon1600-01505453', 'AIDS-006784', 'BCP27975', 'HY-B1328', 'Tox21_113644', 'Tox21_300365', 'BDBM50103505', 'c1302', 'MFCD00006335', 'NSC759148', 's3980', 'ZINC00049154', 'AKOS005410791', 'Tox21_113644_1', 'CCG-213453', 'CS-W019950', '2-methyl-4,5-dimethylol-pyridin-3-ol', 'Vitamin B6 100 microg/mL in Methanol', 'NCGC00016261-02', 'NCGC00016261-04', 'NCGC00016261-05', 'NCGC00016261-08', 'NCGC00164317-02', 'NCGC00254340-01', 'AC-14512', 'DS-11013', '58-56-0 (HCL)', 'KSC-11-207-23', 'SBI-0206844.P001', '3-Hydroxy-4,5-dimethylol-.alpha.-picoline', 'AM20070169', 'FT-0631288', 'FT-0674200', 'NS00004187', 'EN300-39851', '4,5-bis(hydroxymethyl)-2-methylpyridine-3-ol', 'D08454', 'O10129', '4,5-Bis(hydroxymethyl)-2-methyl-3-pyridinol #', 'A835033', 'Q423746', 'Q-201646', 'SR-05000001644-1', 'SR-05000001644-3', '2B3E07D2-E4CC-4CC5-B085-6070BA01F9F0', 'Z382721012', '2-methyl-3-hydroxy-4-hydroxymethyl-5-hydroxymethyl pyridine', 'InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H', 'Aderoxine', 'BBL005552', 'DB-073595', '2-Methyl-3-oxylato-4,5-bis(hydroxymethyl)pyridinium', '58-56-0', 'Pyridoxine (hydrochloride)', 'PYRIDOXINE HYDROCHLORIDE', 'Pyridoxine HCl', 'Pyridoxol hydrochloride', 'Vitamin B6 hydrochloride', 'Pyridoxine chloride', 'Hexa-Betalin', 'Alestrol', 'Becilan', 'Benadon', 'Hexavibex', 'Hexermin', 'Hexobion', 'Pyridipca', 'Beesix', 'Pydox', 'Adermine hydrochloride', 'Campoviton 6', 'Pyridoxinium chloride', 'Aderomine hydrochloride', 'Hexabione hydrochloride', '4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride', 'Pyridoxinum hydrochloricum', '3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, hydrochloride', 'Bendectin', 'Pyridoxol, hydrochloride', '5-Hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride', 'MFCD00012807', '2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride', '3-Hydroxy-4,5-dimethylol-alpha-picoline hydrochloride', '5-Hydroxy-6-methyl-3,4-pyridinedicarbinol hydrochloride', '4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride', 'Bonasanit', '(5-hydroxy-6-methylpyridine-3,4-diyl)dimethanol hydrochloride', 'NSC-36225', '8064-77-5', '5-Hydroxy-6-methyl-3,4-pyridinedimethanol, hydrochloride', '68Y4CF58BV', 'Hexabetalin', 'Aderoxin', 'DTXSID1040792', 'Godabion', 'Paxadon', 'Pyridox', 'CHEBI:30961', 'Hexa-Betalin (R)', 'Spondylonal', 'Rodex (R)', 'PN HCl', 'Pyridoxin hydrochloride (Vitamin B6 hydrochloride)', 'Pyridoxine monohydrochloride', 'Pyridoxol (hydrochloride);Vitamin B6 (hydrochloride)', '4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol hydrochloride', 'Pyridoxine, hydrochloride', '3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, hydrochloride (1:1)', 'Pyridoxinum hydrochloricum (Hungarian)', 'SMR000674613', 'Hexa-betalin (TN)', 'CCRIS 1903', 'component of Alestrol', 'HSDB 1212', 'Tex Six T.R.', 'Clorhidrato de piridoxina', 'Vitamin B6-hydrochloride', 'EINECS 200-386-2', 'NSC 36225', 'UNII-68Y4CF58BV', 'AI3-19016', 'Pyridoxine hydrochloride [JAN]', '3-Hydroxy-4,5-dihydroxymethyl-2-methylpyridine hydrochloride', 'Prestwick_925', 'Pyridoxine hydrochloride [USP:JAN]', 'Pyridoxini hydrochloridum', '4,5-Bis(hydroxymethyl)-3-hydroxy-2-methylpyridine hydrochloride', 'Pyridoxol (hydrochloride)', 'Vitamin B6, hydrochloride', 'Vitamin B6 (hydrochloride)', 'SCHEMBL42293', 'MLS001074329', 'MLS002153915', 'PYRIDOXINE HCL [INCI]', 'PYRIDOXINE HCL [VANDF]', 'Pyridoxine hydrochloride, 98%', '3-Hydroxy-4,5-dimethylol-.alpha.-picoline hydrochloride', 'CHEMBL1200756', 'DTXCID4010780', 'HMS1569N08', 'ALBB-022452', 'AMY37035', 'HY-N0682', 'Tox21_302476', 'PYRIDOXINE HYDROCHLORIDE [MI]', 's3113', '3-Hydroxy-4,5-Dimethylol-Alpha-Pic', 'Pyridoxine hydrochloride (JP17/USP)', 'PYRIDOXINE HYDROCHLORIDE [FCC]', 'AKOS015891679', 'CCG-220623', 'CS-W020418', 'PYRIDOXINE HYDROCHLORIDE [HSDB]', '3, 5-hydroxy-6-methyl-, hydrochloride', 'PYRIDOXINE HYDROCHLORIDE [MART.]', 'PYRIDOXINE HYDROCHLORIDE [VANDF]', 'NCGC00180946-01', 'NCGC00256911-01', 'PYRIDOXINE HYDROCHLORIDE [USP-RS]', 'PYRIDOXINE HYDROCHLORIDE [WHO-DD]', 'PYRIDOXINE HYDROCHLORIDE [WHO-IP]', 'PYRIDOXINUM HYDROCHLORICUM [HPUS]', 'AC-12024', 'AS-11752', 'SY061587', 'WLN: T6NJ B1 CQ D1Q E1Q &GH', 'Pyridoxine hydrochloride, >=98% (HPLC)', 'DB-053225', 'Pyridoxine hydrochloride, p.a., 98-102%', 'FT-0631260', 'P0561', 'PYRIDOXINE HYDROCHLORIDE [GREEN BOOK]', 'SW197042-3', 'TPN COMPONENT PYRIDOXINE HYDROCHLORIDE', 'PYRIDOXINE HYDROCHLORIDE [EP IMPURITY]', 'PYRIDOXINE HYDROCHLORIDE [ORANGE BOOK]', 'D02179', 'H12039', 'PYRIDOXINE HYDROCHLORIDE [EP MONOGRAPH]', 'PYRIDOXINE HYDROCHLORIDE [USP MONOGRAPH]', 'EN300-7548938', 'PYRIDOXINE HYDROCHLORIDE COMPONENT OF TPN', 'PYRIDOXINI HYDROCHLORIDUM [WHO-IP LATIN]', 'VITAMIN B6 (AS PYRIDOXINE HYDROCHLORIDE)', 'BENDECTIN COMPONENT PYRIDOXINE HYDROCHLORIDE', 'BONJESTA COMPONENT PYRIDOXINE HYDROCHLORIDE', 'DICLECTIN COMPONENT PYRIDOXINE HYDROCHLORIDE', 'DICLEGIS COMPONENT PYRIDOXINE HYDROCHLORIDE', 'Pyridoxine Hydrochloride (B6), analytical standard', 'Pyridoxine hydrochloride, plant cell culture tested', 'Q-201647', 'SR-05000001644-4', 'PYRIDOXINE HYDROCHLORIDE COMPONENT OF BENDECTIN', 'PYRIDOXINE HYDROCHLORIDE COMPONENT OF BONJESTA', 'Q26841284', 'F0001-2400', 'Pyridoxine hydrochloride, SAJ special grade, >=98.0%', 'Pyridoxine hydrochloride, Vetec(TM) reagent grade, 98%', 'Pyridoxine hydrochloride, meets USP testing specifications', 'Pyridoxine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine hydrochloride', 'Pyridoxine hydrochloride, certified reference material, TraceCERT(R)', 'Pyridoxine hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Pyridoxine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Pyridoxine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pyridoxine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Pyridoxine hydrochloride, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture', 'Pyridoxol (hydrochloride); Vitamin B6 (hydrochloride)', 'pyridoxine', 'Pyridoxine (hydrochloride)', '58-56-0']	169.073893	-0.5463199999999999	both	mcebio	pluskal_mce_1D3_F7_id
DFOCUWZXJBAUSQ-URLMMPGGSA-N	DFOCUWZXJBAUSQ	COc1c2cc3c(c1)CCN(C)C3Cc1ccc(cc1)Oc1c(O)ccc(c1)CC1c3c(O2)c(OC)c(OC)cc3CCN1C	COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C	BERBAMINE	"['BERBAMINE', '(+)-Berbamine', 'd-Berbamine', '478-61-5', 'Berbenine', 'V5KM4XJ0WM', 'CHEBI:3063', 'CHEMBL504323', ""Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-"", 'NSC-121842', ""6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol"", 'berbamine hydrochloride', 'NSC-369310', 'UNII-V5KM4XJ0WM', 'CCRIS 6538', 'EINECS 207-523-5', 'NSC 121842', 'BRN 0078902', 'BERBAMINE [MI]', 'BERBAMINE [WHO-DD]', 'BERBAMINE, (+)-', 'SCHEMBL19039', '2-27-00-00891 (Beilstein Handbook Reference)', 'DTXSID40963943', 'DFOCUWZXJBAUSQ-URLMMPGGSA-N', 'HY-N0714', 'TNP00325', 'BDBM50241654', 's9141', 'AKOS015896768', 'CCG-270219', 'NCGC00017375-01', 'NCGC00017375-02', 'NCGC00017375-03', 'NCGC00142548-01', ""16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-"", ""16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS-(4aR*,16aS*))-"", 'MS-30684', 'NCI60_003398', 'CS-0009732', 'NS00043460', 'C09357', 'TERT-BUTYL1,3-BENZODIOXOL-4-YLCARBAMATE', ""Berbaman-12-ol,6',7-trimethoxy-2,2'-dimethyl-"", 'SR-05000002322', 'Q4891024', 'SR-05000002322-2', 'WLN: T-T66 CNT&J C1 HO1 IO- JT66 CNT&J C1 HO1 IO1 B1R DQ COR D1- B-18-J', '6078-17-7', 'MFCD00067632', 'Berbamine (dihydrochloride)', 'Berbamine dihydrochloride', 'Berbaminedihydrochloride', 'K44OC6U989', '(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol;dihydrochloride', 'Berbamine 2HCl', ""Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-, dihydrochloride"", ""16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, hydrochloride (1:2), (4aS,16aR)-"", 'UNII-K44OC6U989', 'CHEMBL3142494', 'SCHEMBL15023712', 'HY-N0714A', 'MFCD11982910', 's3609', 'AKOS024282681', 'CCG-208294', 'CS-4978', 'Q27896680', '(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[2 2.6.2.2<3,6>.1<8,12>.1<14,18>.0<22,36>.0<27,31>]hexatriaconta-3,5,8(35),9,11,1 8(36),19,21,24(32),25,27(31),33-dodecaen-9-ol, chloride, chloride', 'BERBAMINE', 'Berbamine (dihydrochloride)', '6078-17-7']"	608.288637	2.8318600000000007	positive	mcebio	pluskal_mce_1D3_F7_id
HSRJKNPTNIJEKV-UHFFFAOYSA-N	HSRJKNPTNIJEKV	COc1ccccc1OCC(O)CO	COc1ccccc1OCC(O)CO	guaifenesin	['guaifenesin', '93-14-1', 'Guaiphenesin', 'Guaiacol glyceryl ether', '3-(2-methoxyphenoxy)propane-1,2-diol', 'Glycerol guaiacolate', 'GLYCERYL GUAIACOLATE', 'Methphenoxydiol', 'Guaiphenesine', 'Robitussin', 'Mucinex', 'Aeronesin', 'Breonesin', 'Bronchol', 'Hustosil', 'Aresol', 'Propanosedyl', 'Calmipan', 'Cortussin', 'Dorassin', 'Flartussin', 'Guaiacuran', 'Guaiacurane', 'Guaiamar', 'Guaianesin', 'Guaiphesin', 'Myocaine', 'Myoscain', 'Creson', 'Gaiamar', 'Hytuss', 'Myocain', 'Reduton', 'Dilyn', 'Resyl', 'Glycerin guaiacolate', '3-(o-Methoxyphenoxy)-1,2-propanediol', 'Glyceryl guaiacol', 'Methoxypropanediol', 'Metossipropandiolo', 'Metfenossidiolo', 'Amonidrin', 'Glycotuss', 'Guajacuran', 'Guajamar', 'Guayanesin', 'Guiaphenesin', 'Hustodil', 'Mintosyl', 'Miocaina', 'Miocurin', 'Miorelax', 'Mucostop', 'Muskurelax', 'Myorelax', 'Myoscaine', 'Neuroton', 'Neurotone', 'Reorganin', 'Respenyl', 'Ritussin', 'Tenntuss', 'Glyceryl guaicolate', 'Glyceryl guiacolate', 'Guanar', 'Oresol', 'Oreson', 'Respil', 'Sirotol', 'Gvaja', 'Resil', 'Tolyn', 'Tulyl', 'Tulyn', 'Guaiacol glycerol ether', 'Guaiacolglicerinetere', 'Guaia-rom', 'Relaxil G', 'Relaxyl-G', 'Guaicol glyceryl ether', 'Gnaifenesin', 'Guaifenesine', 'Glyceryl guaiacyl ether', 'Guaiacyl glyceryl ether', 'Guaicol glycerine ether', 'Organidin NR', 'o-Methoxyphenyl glyceryl ether', 'Glycero-guaiacol ether', 'Guaiacol glycerin ether', 'Guaifenesinum', 'Amonidren', 'Pneumomist', '1,2-Propanediol, 3-(2-methoxyphenoxy)-', 'Trecid', 'Glycerylguaiacol', 'Glyceryl guaiacolate ether', '3-(2-Methoxyphenoxy)-1,2-propanediol', 'Glycerin monoguaiacol ether', 'Guajacol-glycerinaether', 'Glyceryl guaiacol ether', '3-o-Methoxyphenoxypropane 1:2-diol', 'Glycerol mono(2-methoxyphenyl) ether', 'Guaifenesina', 'Guaifensin', 'rac Guaifenesin', 'Actifed C', 'Guaiacolic acid, ester with glycerol', 'MY 301', 'SL-90', 'XL-90', '1,2-Propanediol, 3-(o-methoxyphenoxy)-', 'alpha-Glyceryl guaiacol ether', '1,2-Dihydroxy-3-(2-methoxyphenoxy)propane', 'alpha-Glyceryl guaiacolate ether', 'G 87', 'Glycerol-alpha-guajakolether', 'NSC-62112', 'component of Quibron', '3-(o-Methoxyphenoxy)-propanediol-1,2', 'component of Hycotuss', 'Glycerol .alpha.-guiacyl ether', '.alpha.-Glyceryl guaiacol ether', 'Glycerol .alpha.-guaiacyl ether', 'Guajacol-.alpha.-glycerin-ether', 'component of Brondecon', 'DTXSID5023114', '.alpha.-Glyceryl guaiacolate ether', 'CVT-2534', 'Glycerol .alpha.-monoguaiacol ether', 'NSC62112', 'component of Quibron Plus', 'MFCD00016873', '1,2,3-Propanetriol, ether with 2-methoxyphenol', '495W7451VQ', 'Glycerol .alpha.-(o-methoxyphenyl)ether', 'Glycerol .alpha.-(2-methoxyphenyl) ether', 'CHEBI:5551', 'component of Colrex Expectorant', 'DTXCID403114', '2-G', '2/G', 'OBREDON COMPONENT GUAIFENESIN', 'FLOWTUSS COMPONENT GUAIFENESIN', 'MUCINEX D COMPONENT GUAIFENESIN', 'GUAIFENESIN COMPONENT OF OBREDON', 'MUCINEX DM COMPONENT GUAIFENESIN', 'GUAIFENESIN COMPONENT OF FLOWTUSS', 'Guaiphenezine', 'Equicol', 'Glycodex', 'GUAIFENESIN COMPONENT OF HYCOFENIX', 'GUAIFENESIN COMPONENT OF MUCINEX D', 'HYCOFENIX COMPONENT OF GUAIFENESIN', 'GUAIFENESIN COMPONENT OF MUCINEX DM', 'Colrex expectorant', 'GUAIFENESIN (MART.)', 'GUAIFENESIN [MART.]', 'GUAIFENESIN (USP-RS)', 'GUAIFENESIN [USP-RS]', '(+/-)-3-(O-METHOXYPHENOXY)-1,2-PROPANEDIOL', 'GUAIFENESIN (EP MONOGRAPH)', 'GUAIFENESIN [EP MONOGRAPH]', 'Tenntus', 'Tussin', 'GUAIFENESIN (USP MONOGRAPH)', 'GUAIFENESIN [USP MONOGRAPH]', 'Glycerinmonoguaiacol ether', 'Benylin-E', 'Lufyllin-GG', 'Aether glycerinoguaiacolicus', 'Guaifenesine [INN-French]', 'Guaifenesinum [INN-Latin]', 'Guajacol-alpha-glycerinether', 'Tedral Expectorant', '(component of) Deconsal II', 'Glycerol alpha-guiacyl ether', 'Guaifenesina [INN-Spanish]', 'Glycerol alpha-guaiacyl ether', 'MY-301', 'Guaiacolate, Glycerol', 'Glycerol alpha-monoguaiacol ether', 'Glycerol-alpha-monoguaiacol ether', 'Guajacol-glycerinaether [German]', 'HSDB 3089', 'SR-01000737186', 'Glycerol mono(2-methoxyphenyl)ether', 'Ether, Guaiacol Glyceryl', 'Glyceryl Ether, Guaiacol', 'EINECS 202-222-5', 'Glycerol-alpha-guajakolether [Czech]', 'NSC 62112', 'Glycerol alpha-(o-methoxyphenyl)ether', 'Glycerol alpha-(o-methoxyphenyl) ether', 'Glycerol alpha-(2-methoxyphenyl) ether', 'BRN 2049375', 'Guiafenesin', 'Guifenesin', 'Gecolate', 'Guailaxin', 'Liqufruta', 'Pharbinex', 'WalgreenCherry', 'glycerin ether', 'Mucosa', 'Guaap', 'Mucus', 'Akin', 'BroncomarSF', 'Glyc', 'wal tussin', 'Sunmark Tussin', 'AI3-24947', 'Gadavyt Cough', 'Siltussin Sa', 'TusnelEX', 'Tussin Chest', 'Geri-Tussin', 'Muca Clear', 'Ultra Tuss', 'Air Power', 'Cough Out', 'Rompe PechoEX', 'Rompe PechoSF', 'UNII-495W7451VQ', 'DRx Choice', 'Mucosa Guifenesin', 'Q-Tussin', 'Reeses TABtussin', 'Guaifenesin,(S)', 'Mucus Relief Max', 'CVS Adult Mucus', 'Simpex Guaifenesin', 'Tussin Expectorant', 'welby mucus relief', 'CAS-93-14-1', 'Topcare Mucus ER', 'Leader Cough Tabs', 'NCGC00016350-01', 'Hustosil (TN)', 'Marcs Mucus Relief', 'Organ-I Nr', 'Topco Mucus Relief', 'Prestwick_231', 'TopCare Tab Tussin', 'basic care mucus er', 'careone mucus relief', 'Curist Mucus Relief', 'Guaifenesin 200mg', 'Guaifenesin 400mg', 'Kroger Mucus Relief', 'Palatos Expectorante', 'Ritussin Expectorant', 'Safrel Mucus Relief', 'Entex (Salt/Mix)', 'TussinEXPECTORANT', 'caring mill mucus er', 'Guaifenesin Injection', 'EXCAUGH', 'HUMABID', 'MucusExtended Release', 'MUCUSOL', 'Sunmark Mucus Relief', 'Dg Health Mucus ER', 'Dimacol (Salt/Mix)', 'Kwelcof (Salt/Mix)', 'Good Sense Mucus ER', 'Guaifenesin 200 mg', 'Guaifenesin 400 mg', 'Guaifenesin 600 mg', 'Robafen Cough Formula', '(2S)-3-(2-methoxyphenoxy)propane-1,2-diol', 'Hycotuss (Salt/Mix)', 'DRx ChoiceFruit Punch', 'Childrens Mucus Relief', 'Guaifenesin [USAN:USP:INN:BAN:JAN]', 'Refenesen Mucus Relief', 'Brondecon (Salt/Mix)', 'Congestac (Salt/Mix)', 'Giltuss EX Expectorant', 'MucinexMaximum Strength', 'Selecthealth Tussin DM', 'Triaminic (Salt/Mix)', 'Broncomar ExpectorantSF', 'dg health mucus er max', 'Dilor G (Salt/Mix)', 'Geri-tussin Expectorant', 'Guaifenesin 1200 mg', 'Kids-EEZEChest Relief', 'Rugby Cough Guaifenesin', 'Spectrum_000835', 'Pneumomist (Salt/Mix)', 'Q-Tussin (Salt/Mix)', '12 Hour Mucus Relief', 'Glycerol-a-guajakolether', 'GUAIFENESIN-ODAAT', 'Mucus Relief 600 mg', '3-(2-Methoxy-phenoxy)-propane-1,2-diol', 'basic care mucus er max', 'Mucinex D (Salt/Mix)', 'ROBITUSSIN (TN)', 'Adult Tussin Expectorant', 'Glycerol a-guiacyl ether', 'Meijer Adult Mucus Plus', 'MMM guaifenesin solution', 'Select Brand Tab Tussin', 'Tussar-2 (Salt/Mix)', 'Brexin EX (Salt/Mix)', 'Tussar SF (Salt/Mix)', 'Up and Up Mucus Relief', 'GUAIFENESIN [MI]', 'Guaifenesin(Guaiphenesin)', 'a-Glyceryl guaiacol ether', 'Glycerol a-guaiacyl ether', 'Mucinex DM (Salt/Mix)', 'Prestwick0_000776', 'Prestwick1_000776', 'Prestwick2_000776', 'Prestwick3_000776', 'Spectrum2_001104', 'Spectrum3_000444', 'Spectrum4_000566', 'Spectrum5_000758', 'GUAIFENESIN [INN]', 'GUAIFENESIN [JAN]', 'Lufyllin-GG (Salt/Mix)', 'Naldecon-EX (Salt/Mix)', 'GuaifenesinExtended Release', 'Select Brand Mucus Relief', '(+-)-3-(o-Methoxyphenoxy)-1,2-propanediol', 'Guaifenesin (Guaiphenesin)', 'GUAIFENESIN [HSDB]', 'GUAIFENESIN [USAN]', 'CHEMBL980', 'Diabetic Tussin Expectorant', 'Guaifensin Extended-Release', 'Mucus and Chest Congestion', 'Theolair Plus (Salt/Mix)', 'GUAIFENESIN [VANDF]', 'Robitussin CF (Salt/Mix)', 'tussinadult chest congestion', 'tussinexpectorant for adults', 'SCHEMBL4321', 'a-Glyceryl guaiacolate ether', 'Betr chest congestion relief', 'careone mucus reliefchildrens', 'Guaifenesin Extended-Release', 'Mucus ReliefMaximum Strength', 'Neothylline-GG (Salt/Mix)', 'Quality Choice Mucus Relief', 'Gecolate, Glycodex Injection', 'Select Brand Coughtab 400', 'Oprea1_193170', 'Pneumotussin HC (Salt/Mix)', 'WLN: Q1YQ1OR BO1', '1, 3-(o-methoxyphenoxy)-', 'Bronkaid Caplets (Salt/Mix)', 'BSPBio_000852', 'BSPBio_002088', 'COMPRESSO GGF 95 SA', 'Glycerol a-monoguaiacol ether', 'GUAIFENESIN [WHO-DD]', 'KBioGR_000972', 'KBioSS_001315', 'Mucus ReliefImmediate Release', 'Slo-Phyllin GG (Salt/Mix)', '1,2-Propanediol, 3-(2-methoxyphenoxy)- (+-)-', '4-06-00-05576 (Beilstein Handbook Reference)', 'Adult Tussin Chest Congestion', 'Maximum Strength Mucus Relief', 'MLS000028402', 'Mucus Relief Chest Congestion', 'Mucus Relief Extended Release', 'Mucus Relief Extended-Release', '1, 3-(2-methoxyphenoxy)-', 'DivK1c_000248', 'SPECTRUM1500321', 'Glycerol-.alpha.-guajakolether', 'Meijer Chest Congestion Relief', 'Shopko Chest Congestion Relief', 'SPBio_001208', 'SPBio_002791', 'PV Tussin Tablet (Salt/Mix)', 'Tedral Expectorant (Salt/Mix)', 'BPBio1_000938', 'Foster and Thrive Mucus Relief', 'GTPL7617', 'wal tussinadult chest congestion', 'CVS Adult Mucuschest congestion', 'Guaifenesin (JP17/USP/INN)', 'TopCare Chest Congestion Relief', 'Berkley and Jensen Mucus Relief', 'Equaline Chest Congestion Relief', 'Good Neighbor Pharmacy Tabtussin', 'GUAIFENESIN [GREEN BOOK]', 'rugby mucus and chest congestion', 'Tussi-Organidin NR (Salt/Mix)', 'tussinmucus plus chest congestion', 'Childrens Giltuss EX Expectorant', 'Childrens MucinexChest Congestion', 'Good Neighbor Pharmacy Mucus ER', 'HMS500M10', 'KBio1_000248', 'KBio2_001315', 'KBio2_003883', 'KBio2_006451', 'KBio3_001308', 'Scot-tussin Expectorant Sf Cough', 'Childrens Chest Congestion Relief', 'Contac Cough Formula (Salt/Mix)', 'GUAIFENESIN [ORANGE BOOK]', 'R05CA03', 'Refenesen Chest Congestion Relief', 'Ru-Tuss DE Tablets (Salt/Mix)', 'Glycerol a-(o-methoxyphenyl)ether', 'GUAIFENESIN 400MG CAPLETS', 'GUAIFENESIN-ODAAT1200 MG', 'NINDS_000248', 'ROBITUSSIN CHEST CONGESTION', 'Tussin Mucus and Chest Congestion', 'Childrens Mucinex Chest Congestion', 'Healthmart Chest Congestion Relief', 'HMS1570K14', 'HMS1920B15', 'HMS2090K20', 'HMS2091H21', 'HMS2097K14', 'HMS2231M20', 'HMS3369E03', 'HMS3369N15', 'HMS3651I17', 'HMS3714K14', 'Isoclor Expectorant C (Salt/Mix)', 'Pharmakon1600-01500321', 'Polaramine Expectorant (Salt/Mix)', 'Robitussin Direct Chest Congestion', 'TussinGuifenesin Expectrorant Syrup', 'Rugby Chest Congestion ReliefG450', 'Curist Mucus ReliefMaximum Strength', 'Glycerol a-(2-methoxyphenyl) ether', 'Good Neighbor Pharmacy Mucus Relief', 'HY-B0264', 'CVS HEALTH Chest Congestion Relief', 'Leader Chest Congestion ReliefG450', 'Tox21_110389', 'Tox21_302094', 'Betr remedies chest congestion relief', 'CCG-39687', 'Guaifenesin Extended Release 600 mg', 'Guaifenesin Extended-Release 600 mg', 'NSC757052', 's1740', 'Glycerol, 1-(2-methoxyphenyl) ether', 'Premier Value Chest Congestion Relief', 'Tussinadult mucus and chest congestion', 'AKOS005435152', 'Childrens Mucus ReliefChest Congestion', 'Guaifenesin Extended-Release 1200 mg', 'Preferred Plus Chest Congestion Relief', 'Robitussin Mucus Plus Chest Congestion', 'Tox21_110389_1', 'Tussin Mucus and Chest CongestionAdult', 'DB00874', 'KS-5306', 'Meijer Adult Mucus Pluschest congestion', 'NSC-757052', 'Always Save Chest Congestion ReliefGUAF', 'Childrens Chest Congestion Relief Grape', 'Guaiacol glyceryl ether, >=98% (GC)', 'IDI1_000248', 'Mucus Relief Maximum Strength 1200 mg', '3-(2-Methoxyphenoxy)-1, 2-propanediol', 'NCGC00094689-01', 'NCGC00094689-02', 'NCGC00094689-03', 'NCGC00094689-04', 'NCGC00094689-06', 'NCGC00255343-01', 'topcare tussinmucus plus chest congestion', 'AC-26819', 'CareOne TussinMucus Plus Chest Congestion', 'DG Health Immediate Release Mucus Relief', 'Foster and Thrive Chest Congestion Relief', 'SMR000058387', 'SY001753', 'Akin Expectorant Formula Strawberry Banana', 'Equaline Tussin Mucus and Chest Congestion', 'good sense tussinmucus and chest congestion', 'SBI-0051397.P003', 'The Medicine Shoppe Chest Congestion Relief', 'AB00052006', 'Childrens MucinexMini-Melts Chest Congestion', 'G0159', 'Guaifenesin Extended-Release Tablets, 600mg', 'Mucus Relief Extended ReleaseMaximum Strength', 'NS00007812', 'SW196538-3', '1,3-Propanetriol, ether with 2-methoxyphenol', 'Guaifensin Extended-Release Tablets, 1200 mg', '(2RS)-3-(2-Methoxyphenoxy)propane-1,2-diol', 'D00337', 'D70850', 'EXPECTORANT GUAIFENESIN EXTENDED-RELEASE', 'Guaifenesin Directly compressible granules 95%', 'Ranolazine metabolite CVT-2534 (Guaifenesin)', '3-{[2-(methyloxy)phenyl]oxy}propane-1,2-diol', 'AB00052006-10', 'AB00052006-11', 'AB00052006_12', 'AB00052006_13', 'A844457', 'EN300-25998675', 'MAX Tussin Mucus and Chest Congestion Sugar Free', 'Q420682', 'Crcle Guaifenesin Extended-Release Tablets, 600 mg', 'Crcle Guaifensin Extended Release Tablet, 1200 mg', 'SR-01000737186-2', 'SR-01000737186-3', 'W-100252', 'Adult Tussin Mucus and Chest Congestion DM Sugar Free', 'BRD-A90515964-001-05-8', 'BRD-A90515964-001-09-0', 'MUCUS RELIEFGUAIFENESIN EXTENDED-RELEASE 600 mg', 'Mucinex ChildrensChest Congestion Mini-Melts Bubble Gum', 'Mucinex Fast-Max Chest Congestion Honey and Berry Flavor', 'MUCUS RELIEFGUAIFENESIN EXTENDED-RELEASE 1200 mg', 'Z1255415511', '1,2-PROPANEDIOL, 3-(2-METHOXYPHENOXY)- (+/-)-', '1,2-PROPANEDIOL, 3-(2-METHOXYPHENOXY)-(+/-)-', 'Guaifenesin, European Pharmacopoeia (EP) Reference Standard', '( inverted exclamation markA)-3-(o-Methoxyphenoxy)-1,2-propanediol', 'Guaifenesin, United States Pharmacopeia (USP) Reference Standard', 'Little Remedies Little Colds Mucus Relief Expectorant Melt Aways', 'Guaifenesin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Guaifenesin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H', 'Guaifenesin Dc 95%', 'Guaifenesin-[13C3]', 'BBL009981', 'STK365152', 'FT-0613565', 'FT-0669064', '3-(2-Methoxyphenoxy)-1,2-propanediol, 99+%', '3 - (2 - Methoxyphenoxy) - 1, 2 - propanediol', 'Guaiacol glyceryl ether; Guaiphenesin; Glycerol guaiacolate', 'guaifenesin', 'Guaifenesin', '93-14-1']	198.089209	-0.4976199999999998	missing	mcebio	pluskal_mce_1D3_F7_id
DKYWVDODHFEZIM-UHFFFAOYSA-N	DKYWVDODHFEZIM	CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1	CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1	ketoprofen	"['ketoprofen', '22071-15-4', '2-(3-Benzoylphenyl)propanoic acid', '2-(3-Benzoylphenyl)propionic acid', 'Orudis', 'Actron', 'Capisten', 'Oruvail', 'm-Benzoylhydratropic acid', 'Ketoprofene', 'Aneol', '3-Benzoylhydratropic acid', 'Alrheumat', 'Alrheumun', 'Profenid', 'Epatec', 'Iso-K', 'Orudis KT', 'Ketoprophene', 'Ketoprofeno', 'Orudis (TN)', 'RP-19583', 'racemic-Ketoprofen', 'Ketoprofenum', 'Ketorin', 'Sector', '(rs)-ketoprofen', 'Actron ketoprofen', '2-(m-Benzoylphenyl)propionic acid', 'Ketoprofen (+-)', 'RP 19583', '2-[3-(phenylcarbonyl)phenyl]propanoic acid', 'CHEBI:6128', '3-BENZOYL-ALPHA-METHYLBENZENEACETIC ACID', 'rac Ketoprofen', 'RU 4733', 'Ketoprofene [INN-French]', 'Ketoprofenum [INN-Latin]', 'Racemic ketoprofen', 'Ketoprofeno [INN-Spanish]', 'rac Ketoprofen-13C,d3', 'Benzeneacetic acid, 3-benzoyl-.alpha.-methyl-', 'Hydratropic acid, m-benzoyl-', 'NSC-758144', 'Ketoprofen (Actron)', 'NEXCEDE', '1189508-77-7', 'CCRIS 4508', 'IDEA-033', '19583 RP', 'DTXSID6020771', ""L'Acide (benzoyl-3-phenyl)-2-propionique"", '(+/-)-m-Benzoylhydratropic acid', '90Y4QC304K', '(+-)-3-Benzoyl-alpha-methylbenzeneacetic acid', 'EINECS 244-759-8', 'CHEMBL571', '19583RP', 'Hydratropic acid, m-benzoyl-, (+-)-', 'Propionic acid, 2-(3-benzoylphenyl)-', 'RU-4733', '(+/-)-KETOPROFEN', 'Acide (benzoyl-3-phenyl)-2-propionique', 'DTXCID40771', 'UNII-90Y4QC304K', 'MLS000079024', 'R.P. 19,583', '(R)-2-(3-benzoylphenyl)propanoic acid', 'MFCD00055790', 'NSC 758144', 'Kefenid', 'Ketopron', 'Menamin', 'Meprofen', 'Orugesic', 'Oscorel', 'SMR000040181', 'Fastum', 'Ketoprofen 100 microg/mL in Acetonitrile', 'Lertus', 'Toprec', 'Toprek', 'Dexal', 'Benzoylhydratropic Acid', 'R.P. 19583', 'Ketoprofene (INN-French)', 'Ketoprofenum (INN-Latin)', 'Ketoprofeno (INN-Spanish)', 'KETOPROFEN (MART.)', 'KETOPROFEN [MART.]', 'KETOPROFEN (EP IMPURITY)', 'KETOPROFEN [EP IMPURITY]', 'KETOPROFEN (EP MONOGRAPH)', 'KETOPROFEN (USP IMPURITY)', 'KETOPROFEN [EP MONOGRAPH]', 'KETOPROFEN [USP IMPURITY]', 'KETOPROFEN (USP MONOGRAPH)', 'KETOPROFEN [USP MONOGRAPH]', 'Ketoprofen (USAN:USP:INN:BAN:JAN)', 'Ketoprofen [USAN:USP:INN:BAN:JAN]', '(+-)-m-Benzoylhydratropic acid', 'Benzeneacetic acid, 3-benzoyl-alpha-methyl-', '(S)-Ketoprofen;Dexketoprofen', 'SR-01000075949', 'Ketofen', 'KetoMed', '(+) ketoprofen', 'NCGC00016757-01', 'Ketoprofen ,(S)', 'Acide (benzoyl-3-phenyl)-2-propionique [French]', 'Prestwick_617', '2-[3-(benzoyl)phenyl]propanoic acid', 'CAS-22071-15-4', 'KETOPHENE', '2-(3-benzoylphenyl)-propionic acid', 'Spectrum_001309', 'KETOPROFEN [MI]', 'Opera_ID_509', 'KETOPROFEN [INN]', 'KETOPROFEN [JAN]', 'Prestwick0_000219', 'Prestwick1_000219', 'Prestwick2_000219', 'Prestwick3_000219', 'Spectrum2_000956', 'Spectrum3_001479', 'Spectrum4_000028', 'Spectrum5_001254', 'KETOPROFEN [USAN]', 'm-benzoyl-hydratropic acid', 'KETOPROFEN [VANDF]', 'Epitope ID:131783', 'K 1751', 'SCHEMBL2896', 'KETOPROFEN [WHO-DD]', 'Lopac0_000686', 'Oprea1_117113', 'BSPBio_000237', 'BSPBio_003037', 'KBioGR_000435', 'KBioSS_001789', '22161-86-0', 'MLS000028446', 'MLS001201752', 'MLS001306444', 'MLS002548889', 'MLS006011967', 'BIDD:GT0443', 'DivK1c_000598', 'SPECTRUM1501215', 'SPBio_000952', 'SPBio_002158', 'Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (+-)-', 'BPBio1_000261', 'GTPL4795', 'Ketoprofen (JP17/USP/INN)', 'KETOPROFEN [GREEN BOOK]', 'Ketoprofen, >=98% (TLC)', '(2S)-2-(3-Benzoylphenyl)(3-~13~C,3,3,3-~2~H_3_)propanoic acid', 'KETOPROFEN [ORANGE BOOK]', 'DKYWVDODHFEZIM-UHFFFAOYSA-', 'HMS501N20', 'KBio1_000598', 'KBio2_001789', 'KBio2_004357', 'KBio2_006925', 'KBio3_002537', '2-(3-Benzoylphenyl)propanoicacid', 'M01AE03', 'M02AA10', 'NINDS_000598', 'HMS1568L19', 'HMS1921B12', 'HMS2089B16', 'HMS2092L19', 'HMS2095L19', 'HMS2234H16', 'HMS3259I05', 'HMS3262I13', 'HMS3372M08', 'HMS3373G09', 'HMS3649N10', 'HMS3655C15', 'HMS3712L19', 'HMS3884K04', 'Pharmakon1600-01501215', 'BCP23428', 'HY-B0227', ""2-(3'-benzoylphenyl)propionic acid"", '2-(3-benzoylphenyl) propionic acid', 'alpha(3-benzoylphenyl)propionic acid', 'Tox21_110594', 'Tox21_200847', 'Tox21_500686', '(.+/-.)-m-Benzoylhydratropic acid', '2-(3-benzoylphenyl) propionoic acid', 'alpha-(m-benzoylphenyl)propionic acid', 'BDBM50022271', 'CCG-39685', 'NSC758144', 's1645', 'STL450995', '2-(3-Benzoylphenyl)propanoic acid #', 'alpha-(3-benzoylphenyl)propionic acid', 'AKOS007930512', 'alpha-(m-benzoylphenyl) propionic acid', 'Tox21_110594_1', 'AC-1486', 'BCP9000810', 'DB01009', 'KS-5031', 'LP00686', 'NC00459', 'SDCCGSBI-0050664.P004', 'IDI1_000598', 'NCGC00015578-02', 'NCGC00015578-03', 'NCGC00015578-04', 'NCGC00015578-05', 'NCGC00015578-07', 'NCGC00015578-08', 'NCGC00015578-10', 'NCGC00015578-12', 'NCGC00015578-23', 'NCGC00094043-01', 'NCGC00094043-02', 'NCGC00094043-03', 'NCGC00094043-04', 'NCGC00258401-01', 'NCGC00261371-01', 'BK166172', '(2RS)-2-(3-Benzoylphenyl)propanoic acid', '3-Benzoyl-.alpha.-methylbenzeneacetic acid', 'BCP0726000302', 'SBI-0050664.P003', '(+/-)-2-(3-Benzoylphenyl)propionic acid', 'Ketoprofen 1000 microg/mL in Acetonitrile', ""L''Acide (benzoyl-3-phenyl)-2-propionique"", 'UNM-0000306100', 'AB00052249', 'AM20060549', 'EU-0100686', 'K0038', 'Ketoprofen, meets USP testing specifications', 'NS00000216', 'SW196784-3', 'BIM-0050664.0001', 'C01716', 'D00132', 'D78110', 'EN300-120644', 'Ketoprofen, VETRANAL(TM), analytical standard', 'AB00052249-17', 'AB00052249-19', 'AB00052249-20', 'AB00052249_21', 'AB00052249_22', 'A815896', 'Q409192', 'Q-201268', 'SR-01000075949-1', 'SR-01000075949-6', 'SR-01000075949-9', '(+/-)-3-BENZOYL-alpha-METHYLBENZENEACETIC ACID', '(.+/-.)-3-Benzoyl-.alpha.-methylbenzeneacetic acid', 'Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (+/-)', 'BRD-A97739905-001-05-9', 'BRD-A97739905-001-15-8', 'SR-01000075949-18', 'F2173-0960', 'Z1530532758', '(+/-)-3-BENZOYL-.ALPHA.-METHYLBENZENEACETIC ACID', 'Ketoprofen, British Pharmacopoeia (BP) Reference Standard', 'Ketoprofen, European Pharmacopoeia (EP) Reference Standard', 'Ketoprofen, United States Pharmacopeia (USP) Reference Standard', 'N-FMOC-3-AMINO-4-(4-TERT-BUTOXY-PHENYL)-BUTYRICACID', 'Ketoprofen, Pharmaceutical Secondary Standard; Certified Reference Material', '154907-35-4', 'InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)', '(+/-)-Ketoprofen-d4', '1329496-52-7', '(R)-(-)-Ketoprofen-[13C,d3]', '(rs)-2-(3-benzoylphenyl)propanoic acid', 'FT-0602834', 'FT-0670646', 'FT-0670647', 'Orudis, Profenid, Dexal, Keduril, Ketofen,', 'ketoprofen', 'Ketoprofen', '22071-15-4']"	254.094294	2.9415700000000014	missing	mcebio	pluskal_mce_1D3_F7_id
CYOHGALHFOKKQC-UHFFFAOYSA-N	CYOHGALHFOKKQC	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F	Selumetinib	['Selumetinib', '606143-52-6', 'AZD6244', 'ARRY-142886', 'AZD 6244', '5-[(4-BROMO-2-CHLOROPHENYL)AMINO]-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', 'AZD-6244', 'ARRY 142886', 'Selumetinib (AZD6244)', 'ARRY-886', 'selumetinibum', 'UNII-6UH91I579U', '5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide', '6UH91I579U', 'ARRY142886', 'Selumetinib [USAN:INN]', 'Koselugo', 'DTXSID3048944', 'CHEBI:90227', '5-(4-broMo-2-chlorophenylaMino)-4-fluoro-N-(2-hydroxyethoxy)-1-Methyl-1H-benzo[d]iMidazole-6-carboxaMide', 'CHEMBL1614701', 'DTXCID0028870', 'NSC 741O78', 'NSC741078', 'NCGC00189073-01', 'NCGC00189073-02', '1H-Benzimidazole-6-carboxamide, 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', '1H-Benzimidazole-6-carboxamide, 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', 'AZD6244 (Selumetinib)', '6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', '5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide', '6-[(4-bromo-2-chlorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', 'AZD 6244;5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide;6-(4-bromo-2-chlorophenylamino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-3H-benzo[d]imidazole-5-carboxamide', 'CAS-606143-52-6', 'C17H15BrClFN4O3', '3EW', '5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', 'SELUMETINIB [MI]', 'SELUMETINIB [INN]', 'Selumetinib (USAN/INN)', 'SELUMETINIB [USAN]', 'MEK inhibitor AZD6244', 'SELUMETINIB [WHO-DD]', 'SCHEMBL155456', 'GTPL5665', 'EX-A020', 'CYOHGALHFOKKQC-UHFFFAOYSA-N', 'BCPP000367', 'HMS3244G03', 'HMS3244G04', 'HMS3244H03', 'HMS3265K01', 'HMS3265K02', 'HMS3265L01', 'HMS3265L02', 'HMS3654O03', 'BCP01739', 'Tox21_113362', 'BDBM50355497', 'MFCD11977472', 'NSC800882', 's1008', 'AKOS015904255', 'Tox21_113362_1', 'BCP9000354', 'CCG-264774', 'CS-0059', 'DB11689', 'EX-8621', 'NSC-741078', 'NSC-800882', 'SB14707', 'NCGC00189073-07', '6-(4-bromo-2-chloro-anilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-benzimidazole-5-carboxamide', 'AC-25059', 'AM808016', 'AZD6244,Selumetinib, ARRY-142886', 'HY-50706', 'Selumetinib (ARRY142886/AZD6244)', 'AZD6244 (Selumetinib,ARRY-142886)', 'A8446', 'FT-0674552', 'NS00071922', 'SW202561-3', 'D09666', 'EN300-18166787', 'Q-101405', 'Q7448840', 'BRD-K57080016-001-01-9', '1H-BENZIMIDAZOLE-6-CARBOXAMIDE, 5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2- HYDROXYETHOXY)-1-METHYL-', '6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy -ethoxy)-amide', '6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide', '6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid(2-hydroxy-ethoxy)-amide', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxyethoxy)-amide', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid(2-hydroxyethoxy)-amide', '6-(4-bromo-2chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide', 'AZD6244 - Selumetinib', '943332-08-9', 'Selumetinib (sulfate)', 'Selumetinib sulfate', 'Selumetinib sulfate [USAN]', 'AZD6244 HYDROGEN SULFATE', 'AZD-6244 Hyd-Sulfate', 'UNII-807ME4B7IJ', 'AZD-6244 hydrogen sulfate', 'Selumetinib sulphate', 'AZD6244 HYD-SULFATE', '807ME4B7IJ', 'Azd6244 hydrogen sulphate', 'Azd-6244 hydrogen sulphate', 'NSC-748727', '5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide sulfate', '6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide;sulfuric acid', '1H-Benzimidazole-6-carboxamide, 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2- hydroxyethoxy)-1-methyl-, sulfate (1:1)', '5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H- benzimidazole-6-carboxamide sulfate', 'Koselugo (TN)', 'AZD6244 Hyd-Sulf', 'ARRY-886 hydrogen sulfate', 'SCHEMBL2354340', 'CHEMBL2105684', 'Selumetinib sulfate (JAN/USAN)', 'ARRY-142886 hydrogen sulfate', 'DTXSID40241430', 'SELUMETINIB SULFATE [JAN]', 'HY-50706A', 'NSC748727', 'SELUMETINIB SULFATE [WHO-DD]', 'ZB0746', 'SB14708', 'SELUMETINIB SULFATE [ORANGE BOOK]', 'AC-29724', 'MS-30133', 'CS-0024687', 'D10024', 'Q27269126', '1H-BENZIMIDAZOLE-6-CARBOXAMIDE, 5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2- HYDROXYETHOXY)-1-METHYL-, SULPHATE (1:1)', '5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H- BENZIMIDAZOLE-6-CARBOXAMIDE SULPHATE', '6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide hydrogen sulfate', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxyethoxy)-amide hydrogen sulfate', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid(2-hydroxyethoxy)-amide hydrogen sulfate', 'AZD6244 (sulfate); ARRY-142886 (sulfate)', 'Selumetinib', 'Selumetinib (sulfate)', '943332-08-9']	456.000008	2.28125	both	mcebio	pluskal_mce_1D3_F7_id
GKQPCPXONLDCMU-CCEZHUSRSA-N	GKQPCPXONLDCMU	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C	Lacidipine	['Lacidipine', '103890-78-4', 'Lacipil', 'Motens', 'GR-43659X', 'trans Lacidipine', 'GR 43659X', 'Lacidipine (Lacipil, Motens)', 'DTXSID1046429', 'diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate', 'GX-1048', 'Lacimen', '(E)-Diethyl 4-(2-(3-(tert-butoxy)-3-oxoprop-1-en-1-yl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-1,4-dihydro-2,6-dimethyl-, diethyl ester, (E)-', '4-(o-((E)-2-Carboxyvinyl)phenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid, 4-tert-butyl diethyl ester', 'diethyl (E)-4-(2-(3-(tert-butoxy)-3-oxoprop-1-en-1-yl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '260080034N', 'Lacidipinum [Latin]', 'Lacidipino [Spanish]', 'DTXCID9026429', 'Lacidipino', 'Lacidipinum', 'Lacirex', 'SMR000466342', 'CAS-103890-78-4', 'SR-05000001445', 'GR 43659 X', 'Viapres', 'Molap', 'Lacidipine [USAN:INN:BAN]', 'Lacidipine,(S)', 'NCGC00164545-01', '(E)-diethyl 4-(2-(3-tert-butoxy-3-oxoprop-1-enyl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '4-[O-[(E)-2-Carboxyvinyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid, 4-tert-butyl diethyl ester', 'Lacidipine- Bio-X', 'Motens (TN)', 'UNII-260080034N', 'LACIDIPINE [MI]', 'LACIDIPINE [INN]', 'LACIDIPINE [JAN]', 'Lacidipine (USAN/INN)', 'LACIDIPINE [USAN]', 'LACIDIPINE [VANDF]', 'LACIDIPINE [MART.]', 'LACIDIPINE [WHO-DD]', 'Lacipil, Motens, Lacidipine', 'SCHEMBL49277', 'SCHEMBL49278', 'MLS000759454', 'MLS001424282', 'CHEMBL460291', 'CHEMBL1728809', 'SCHEMBL13287288', 'CHEBI:94480', 'GTPL11740', 'CHEBI:135737', 'BDBM642517', 'HMS2052F03', 'HMS2089K22', 'HMS3713D20', 'HMS3884I18', 'BCP02933', 'GR43659X', 'HY-B0347', 'Tox21_112174', 'GX1048', 's1994', 'SN-305', 'STL454986', 'AKOS005066844', 'Tox21_112174_1', 'BCP9000831', 'CCG-101153', 'CCG-220579', 'DB09236', 'GX 1048', 'HS-0086', 'NC00403', 'US20230414632, Compound I-a', 'NCGC00263529-01', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-, diethyl ester, (E)-', 'AC-11008', 'AC-33195', 'BL164603', 'CPD000466342', 'PD002941', 'BCP0726000285', 'L0276', 'NS00004885', 'SW219840-1', 'C71162', 'D04657', 'AB00698350-05', 'AB01275445-01', 'AB01275445_02', 'A800840', 'EN300-22411579', 'J-001058', 'Q1163827', 'SR-05000001445-1', 'SR-05000001445-2', 'BRD-K05851096-001-01-9', '2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester', '3,5-diethyl 4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxidanylidene-prop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate', 'diethyl 4-{2-[(1E)-3-tert-butoxy-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '(non-Isotopelabelled)Lacidipine-d9', 'GX-1048,GR-43659X,SN-305', 'Lacidipine', 'Lacidipine', '103890-78-4']	455.230788	4.293080000000004	positive	mcebio	pluskal_mce_1D3_F7_id
NOOLISFMXDJSKH-UHFFFAOYSA-N	NOOLISFMXDJSKH	CC1CCC(C(C)C)C(O)C1	CC1CCC(C(C)C)C(O)C1	MENTHOL	"['MENTHOL', 'dl-Menthol', '1490-04-6', '2-Isopropyl-5-methylcyclohexanol', '15356-70-4', '89-78-1', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-', 'Menthyl alcohol', 'p-Menthan-3-ol', 'Mentholum', 'Caswell No. 540', 'Mineral ice', 'Hexahydrothymol', '5-methyl-2-propan-2-ylcyclohexan-1-ol', '3-Hydroxy-p-menthane', 'CCRIS 9231', '(+/-)-Menthol', 'EINECS 216-074-4', 'Neomenthol', 'Menthol [USP]', 'EPA Pesticide Chemical Code 051601', 'rac-Menthol', 'HSDB 593', 'DTXSID8029650', 'AI3-08161', 'Therapeutic mineral ice', 'Menthol, dl-', '5-Methyl-2-(1-methylethyl)cyclohexanol', '2-Isopropyl-5-methylcyclohexan-1-ol', ""Fisherman's friend lozenges"", 'DTXCID30805', '5-methyl-2-(propan-2-yl)cyclohexan-1-ol', 'CHEBI:25187', '(1R,2S,5R)-Menthol', 'EC 216-074-4', 'Menthol (USP)', 'MFCD00001484', '(1S, 2S, 5R)-(+)-Neomenthol', '491-01-0', 'Menthol 1000 microg/mL in Acetonitrile', 'Racemic menthol', 'FEMA No. 2665', '3-p-Menthanol', 'Menthol, cis-1,3,trans-1,4-', 'MEGGEZONE', 'MFCD00062983', '491-02-1', 'DL-ISOMENTHOL', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-', '3-p-Menthol', '(+/-)-p-Menthan-3-ol', 'CAS-1490-04-6', 'Robitussin Cough Drops', '(1R,2R,5R)-Isomenthol', 'UNII-L7T10EIP3A', '(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol', '5-Methyl-2-(1-methylethyl)-cyclohexanol', 'Menthol racemate', 'MFCD00062980', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-', '2-Isopropyl-5-methyl-cyclohexanol', '(-)menthol', 'NCGC00159382-02', '(-) menthol', '4-Isopropyl-1-methylcyclohexan-3-ol', 'BOHENAO', 'Menthol, 99%', 'dl-Menthol (JP17)', '1-methyl-4-isopropyl-3-hydroxycyclohexane', 'MENTHOL (II)', 'MENTHOL (MART.)', 'MENTHOL, UNSPECIFIED', 'SCHEMBL4612', 'L7T10EIP3A', 'Menthol, (.+/-.)-', 'Menthol, puriss., 99.0%', 'CHEMBL256087', 'DL-Menthol, analytical standard', 'MENTHOL (USP MONOGRAPH)', 'LEVOMENTHOL OR RACEMENTHOL', 'MENTHOL, UNSPECIFIED FORM', 'SALONPAS COMPONENT MENTHOL', 'AMY3077', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.beta.,5.beta.)]-', ""Fisherman's friend lozenges (TN)"", 'BDBM248162', 'HMS3744K19', '2-Isopropyl-5-methylcyclohexanol #', 'BCP27552', 'BCP31841', 'CS-M3737', 'HY-N1369', 'menthol crystals; 15356-70-4', 'MENTHOL COMPONENT OF SALONPAS', 'Tox21_200010', 'Tox21_303464', '1-Methyl-4-isopropyl-3-cyclohexanol', 'DL-Menthol, >=95%, FCC, FG', '( inverted exclamation markA)-Menthol', 'AKOS000119740', 'AKOS016843634', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.alpha.,5.beta.)-', 'AM81446', 'SB35230', 'SB44308', 'SB44857', '(2R)-2-isopropyl-5-methyl-cyclohexanol', 'Menthol, SAJ special grade, >=98.0%', 'NCGC00159382-03', 'NCGC00159382-04', 'NCGC00159382-05', 'NCGC00159382-06', 'NCGC00257403-01', 'NCGC00257564-01', '1ST40117', 'HY-75161', 'SY004225', 'SY010603', 'SY073200', 'SY157908', 'VS-02042', 'Levomenthol; D-(-)-Menthol; (-)-Menthol', 'CS-0016777', 'FT-0600039', 'FT-0604399', 'FT-0604426', 'FT-0604430', 'FT-0620596', 'FT-0625488', 'FT-0695077', 'FT-0695078', 'FT-0695079', 'M0321', 'NS00001027', 'EN300-19914', 'LEVOROTATORY-MENTHOL OR RACEMIC-MENTHOL', '(+/-)-Menthol, racemic, >=98.0% (GC)', '2-Isopropy-5-methylcyclohexanol-1,2,6,6-d4', 'D04849', 'D04918', 'E80543', '(1S,2R,5R)-2-isopropyl-5-methyl-cyclohexanol', 'A808833', 'A809442', 'J-500418', 'Q27109870', 'Menthol-plus it inverted exclamation markas 3 isomers-1,2,6,6-d4', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-(.+/-.)-', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1R-(1.alpha.,2.alpha.,5.beta.)]-', 'L-Menthol; (-)-Menthol; Levomenthol; Menthomenthol;2-isopropyl-5-methyl-cyclohexanol;Menthol', '5-methyl-2-(propan-2-yl)cyclohexanol', '(+/-)-Neoisomenthol', 'MFCD00062979', 'BBL009325', 'STK802468', 'DB-063989', 'MENTHOL', 'Menthol', '1490-04-6']"	156.151415	2.4395000000000007	missing	mcebio	pluskal_mce_1D3_F7_id
DUYJMQONPNNFPI-UHFFFAOYSA-N	DUYJMQONPNNFPI	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	osimertinib	['osimertinib', '1421373-65-0', 'AZD-9291', 'Mereletinib', 'AZD9291', 'AZD 9291', 'UNII-3C06JJ0Z2O', 'Osimertinib [USAN]', 'osimertinibum', '3C06JJ0Z2O', 'AZD-9291 FREE BASE', 'N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide', 'N-(2-{[2-(Dimethylamino)ethyl](Methyl)amino}-4-Methoxy-5-{[4-(1-Methyl-1h-Indol-3-Yl)pyrimidin-2-Yl]amino}phenyl)prop-2-Enamide', 'mereletinib (obsolete INN)', 'N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide', 'CHEBI:90943', 'MereletinibAZD-9291,Osimertinib', '2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-2-propenamide', 'N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide', 'Mereletinib [INN]', 'C28H33N7O2', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)prop-2-enamide', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)acrylamide', 'OSIMERTINIB [MI]', 'OSIMERTINIB [INN]', 'AZD 9291(Osimertinib)', 'Osimertinib (AZD9291)', 'Osimertinib; AZD 9291', 'Osimertinib; AZD-9291', 'OSIMERTINIB [WHO-DD]', 'GTPL7719', 'CHEMBL3353410', 'SCHEMBL14660911', 'AMY9161', 'EX-A314', 'L01XE35', 'DUYJMQONPNNFPI-UHFFFAOYSA-N', 'DTXSID501025961', 'HMS3653E10', 'HMS3672M05', 'BCP08626', 'BDBM50029668', 'MFCD27988062', 'NSC779217', 'NSC781254', 'NSC800812', 's7297', 'AKOS025290756', 'CCG-264683', 'CS-2018', 'DB09330', 'NSC-779217', 'NSC-781254', 'NSC-800812', 'SB22952', 'NCGC00378622-03', 'NCGC00378622-04', 'NCGC00378622-10', 'AC-29019', 'AS-16943', 'HY-15772', '4714B', 'NS00073136', 'SW219863-1', 'EN300-7382438', 'A854509', 'Q21506464', '2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-; N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide; AZD 9291; Osimertinib; Tagrisso', 'N(2{[2(diMethylaMino)ethyl](Methyl)aMino}4Methoxy5{[4(1Methyl1Hindol3yl)pyriMidin2yl]aMino}phenyl)prop2enaMide;Osimertinib', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)acrylamide', 'N-(2-{2-Dimethylaminoethyl-methylamino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', '1421373-66-1', 'Osimertinib mesylate', 'AZD-9291 mesylate', 'AZD9291 mesylate', 'Mereletinib mesylate', 'AZD-9291 (Mesylate)', 'Tagrisso', 'osimertinib mesilate', 'Osimertinib mesylate [USAN]', 'UNII-RDL94R2A16', 'Mereletinib mesilate', 'RDL94R2A16', 'N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanesulfonic acid', '2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-, methanesulfonate (1:1)', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide methanesulfonate', 'Osimertinib mesilate (JAN)', 'Osimertinib mesylate (USAN)', 'OSIMERTINIB MESILATE [JAN]', 'Tagrisso (TN)', 'osimertinib monomesylate', 'AZD 9291 mesylate', 'osimertinib methanesulfonate', 'AMY226', 'CHEMBL3545063', 'SCHEMBL14661152', 'CHEBI:90948', 'OSIMERTINIB MESYLATE [MI]', 'DTXSID101027822', 'BCP09934', 'EX-A1577', 'HY-15772A', 'MFCD28137994', 'OSIMERTINIB MESILATE [WHO-DD]', 'AKOS026673944', 'DS-9913', 'SB22953', 'AC-29022', 'DA-35303', 'OSIMERTINIB MESYLATE [ORANGE BOOK]', 'AZD-9291 mesylate (OsimertinibMereletinib)', 'FT-0699962', 'S5078', 'D10766', 'Q27162942', 'AZD9291 Ms salt, Osimertinib Ms salt; Mereletinib Ms salt', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide methanesulfonate', 'N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide methanesulfonate', 'AZD-9291 mesylate; Mereletinib mesylate', 'osimertinib', 'Osimertinib mesylate', '1421373-66-1']	499.269573	1.7165100000000004	positive	mcebio	pluskal_mce_1D3_F7_id
VZPBLPQAMPVTFO-NKWOADHPSA-N	VZPBLPQAMPVTFO	CC1OCC2OC(O)C(O)C(O)C2O1	CC1OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	4,6-O-Ethylidene-alpha-D-glucose	['4,6-O-Ethylidene-alpha-D-glucose', 'Ethylidene glucose', '13224-99-2', 'alpha-D-Glucopyranose, 4,6-O-ethylidene-', 'Ethylidene-glucose', 'NSC 89726', '4,6-O-Ethylidene-D-glucopyranose', 'Ethylideneglucose', '4,6-O-Ethylidene-|A-D-glucose', 'EINECS 236-198-2', 'SCHEMBL6706088', '4,6-O-Ethylidenehexopyranose #', '(4AR,7R,8R,8aS)-2-Methylhexahydropyrano-[3,2-d][1,3]dioxine-6,7,8-triol', 'HY-N7433', 'MFCD00006820', '4,6-O-Ethylidene- alpha -D-glucose', '4,6-O-Ethylidene-.alpha.-D-glucose', 'a-D-Glucopyranose, 4,6-O-ethylidene-', 'AS-75737', 'CS-0128542', 'NS00051702', '.alpha.-D-Glucopyranose, 4,6-O-ethylidene-', 'D90504', 'W-201070', '(4AR,6S,7R,8R,8AS)-2-METHYL-HEXAHYDRO-2H-PYRANO[3,2-D][1,3]DIOXINE-6,7,8-TRIOL', '(4aR,6S,7R,8R,8aS)-2-methylhexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol', '4,6-O-Ethylidene--D-glucose', '4,6-O-Ethylidene-a-D-glucopyranose', '4-O,6-O-Ethylidene-alpha-D-glucopyranose', '4,6-O-Ethylidene-α-D-glucose', '4,6-O-Ethylidene-alpha-D-glucose', '4,6-O-Ethylidene-α-D-glucose', '13224-99-2']	206.079038	-1.8132	negative	mcebio	pluskal_mce_1D3_F8_id
CJBJHOAVZSMMDJ-HEXNFIEUSA-N	CJBJHOAVZSMMDJ	CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1	Darunavir	['Darunavir', '206361-99-1', 'TMC114', 'TMC-114', 'Prezista', 'UIC-94017', 'TMC 114', 'Darunavirum', 'Darunavirum [INN-Latin]', 'Derunavir', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', 'UIC 94017', '(-)-DARUNAVIR', 'CHEMBL1323', '(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE', 'DTXSID0046779', 'CHEBI:367163', 'MFCD09260006', 'TMC-41629', 'YO603Y8113', 'N-((1S,2R)-3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide', 'Darunavir [USAN]', 'NCGC00168773-01', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester', '{(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester', 'Carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester', 'DRV', 'Prezista(TM)', 'Darunavir [INN]', '(3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate', 'AIDS073035', 'Darunavir (USAN/INN)', 'Darunavir [USAN:INN:BAN]', 'Prezista Naive', 'Darunavir?', 'UNII-YO603Y8113', 'HSDB 7788', '2idw', '2ien', '3bvb', '3cyw', '3ekt', '3ggu', '3lzs', '3lzu', '3lzv', '3ogp', '3pwm', '3qoz', '3tkw', '3ttp', '4hla', 'Darunavir (DRV)', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate', 'TMC41629', 'TMC 41629', 'UIC-96017', '2f8g', '2hs1', '2hs2', '3d1z', '3so9', '3t3c', '3u7s', '4ll3', 'DARUNAVIR [MI]', 'DARUNAVIR [HSDB]', 'DARUNAVIR [VANDF]', 'DARUNAVIR [MART.]', 'DRV & AAG', 'DRV & HSA', 'DARUNAVIR [WHO-DD]', 'DARUNAVIR [EMA EPAR]', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', 'SCHEMBL118546', 'AMY373', 'BDBM8125', 'UIC-940T', 'DARUNAVIR [ORANGE BOOK]', 'Darunavir, >=98% (HPLC)', 'DTXCID8026779', 'GTPL11243', '2f80', '2f81', '3d20', '3s53', '3s54', 'CJBJHOAVZSMMDJ-HEXNFIEUSA-N', 'HMS3715I13', '(3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ((2S,3R)-4-((4-AMINO-N-ISOBUTYLPHENYL)SULFONAMIDO)-3-HYDROXY-1-PHENYLBUTAN-2-YL)CARBAMATE', 'EX-A4009', 'Tox21_112634', 'Darunavir & alpha1-acid glycoprotein', 'MC-114', 's5250', '206361-99-1 (free)', 'AKOS015966592', 'BCP9000587', 'CCG-269991', 'CS-0749', 'DB01264', 'KS-1469', 'NCGC00388284-07', 'NCGC00388284-08', 'NCGC00388284-10', 'NCGC00388284-12', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate', 'AC-26778', 'HY-17040', 'BCP0726000058', 'CAS-206361-99-1', 'NS00000472', 'D03656', 'AB01565837_02', 'EN300-20600172', 'J-013483', 'Q3765251', 'Z2301684748', '3-(4-AMINO-PHENOXY)-PYRROLIDINE-1-CARBOXYLICACIDTERT-BUTYLESTER', '((1S,2R)-3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-carbamic acid (3R,3aS,6aR)-hexahydrofurano(2,3-b)furan-3-yl ester', '((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-CARBAMIC ACID (3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ESTER', '(3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(ISOBUTYL)AMINO)-1-BENZYL-2-HYDROXYPROPYL)CARBAMATE', '(3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(sup 1)-isobutylsulfanilamido)propyl)carbamate', '(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', '[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenyl-methyl)propyl]carabamic acid (3R,3aS,6aR)-hexahydrofuro[2,3-b]-furan-3-yl ester', '[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3R,3aS,6aR)-hexahydrofurano(2,3-b)furan-3-yl ester', '635728-49-3', 'Darunavir (Ethanolate)', 'Darunavir ethanolate', 'Rezolsta', 'UNII-33O78XF0BW', 'Tmc114 ethanolate', 'Darunavir monoethanolate', 'Darunavir (as ethanolate)', '33O78XF0BW', 'Darunavir Ethanolate (Prezista)', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;ethanol', 'Darunavir ethanolate (JAN)', 'DARUNAVIR ETHANOLATE [JAN]', 'TMC114 (Ethanolate)', '[14C]-Darunavir ethanolate', 'Prezista (TN)', 'Darunavir?Ethanolate', 'Darunavir ethanolate- Bio-X', 'SCHEMBL562454', 'CHEMBL1201127', 'DTXSID70979794', 'SYMTUZA COMPONENT DARUNAVIR', 'AMY39006', 'DARUNAVIR ETHANOLATE [VANDF]', 'DARUNAVIR ETHANOLATE [MART.]', 'DARUNAVIR MONOETHANOLATE [MI]', 'MFCD18251642', 'DARUNAVIR COMPONENT OF SYMTUZA', 'DARUNAVIR ETHANOLATE [WHO-DD]', 'AKOS025149225', 'BCP9000588', 'CCG-270170', 'CS-0750', 'AC-26777', 'AS-35215', 'BD164352', 'DARUNAVIR ETHANOLATE [ORANGE BOOK]', 'HY-17041', 'S1620', 'SW219052-1', 'D06478', 'PREZCOBIX COMPONENT DARUNAVIR ETHANOLATE', 'A847955', 'DARUNAVIR ETHANOLATE COMPONENT OF PREZCOBIX', 'Q27256287', '((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)- CARBAMIC ACID (3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ESTER MONOETHANOLATE', '(3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(ISOBUTYL)AMINO)-1-BENZYL-2-HYDROXYPROPYL)CARBAMATE - ETHANOL (1:1)', '(3R,3AS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate Ethanolate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl((2S,3R)-4-((4-amino-N-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamatecompoundwithethanol(1:1)', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)                               sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate; ethanol; TMC114', '635728-39-1', 'Hexahydrofuro[2,3-b]furan-3-yl hydrogen {4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbonimidate--ethanol (1/1)', 'Darunavir', 'Darunavir (Ethanolate)', '635728-49-3']	547.235222	1.8319700000000008	both	mcebio	pluskal_mce_1D3_F8_id
NNJVILVZKWQKPM-UHFFFAOYSA-N	NNJVILVZKWQKPM	CCN(CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	lidocaine	"['lidocaine', '137-58-6', 'Lignocaine', 'Xylocaine', '2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide', 'Lidoderm', 'Alphacaine', 'Duncaine', 'Esracaine', 'Xylestesin', 'Cappicaine', 'Gravocain', 'Leostesin', 'Maricaine', 'Solarcaine', 'Isicaina', 'Solcain', 'Xylocain', 'L-Caine', 'Isicaine', 'Xylocitin', 'Rucaina', 'Xilina', 'Xycaine', 'Cito optadren', 'Anestacon', 'Lida-Mantle', 'Dentipatch', 'Xylotox', ""2-(Diethylamino)-2',6'-acetoxylidide"", 'Lidocainum', 'Lignocainum', 'Cuivasil', 'Jetocaine', 'Remicaine', 'Xilocaina', 'Xyloneural (free base)', 'Dalcaine', '2-Diethylamino-N-(2,6-dimethylphenyl)acetamide', 'Lidocaina', 'ELA-Max', 'Acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)-', 'ZTlido', 'Diethylaminoaceto-2,6-xylidide', ""2',6'-Acetoxylidide, 2-(diethylamino)-"", 'Versatis', 'Ztilido', 'alpha-Diethylamino-2,6-dimethylacetanilide', 'Lidocainum [INN-Latin]', 'Lidocaina [INN-Spanish]', 'CHEBI:6456', 'alfa-Dietilamino-2,6-dimetilacetanilide', 'HSDB 3350', 'EINECS 205-302-8', 'NSC 40030', 'NSC-40030', 'Lidocaton', 'BRN 2215784', 'ALGRX 3268', 'ALGRX-3268', 'Lidocaine (Standard)', 'DTXSID1045166', 'UNII-98PI200987', 'Xylocaine (TN)', 'CHEMBL79', 'MFCD00026733', 'LIDOPEN', '2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide', 'N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide', 'Diethylaminoacet-2,6-xylidide', 'MLS000069724', 'EMLA COMPONENT LIDOCAINE', '98PI200987', 'DTXCID9025166', 'ORAQIX COMPONENT LIDOCAINE', 'SYNERA COMPONENT LIDOCAINE', 'Xllina', 'Lidocaine [USP:INN:BAN:JAN]', 'FORTACIN COMPONENT LIDOCAINE', 'LIDOCAINE COMPONENT OF EMLA', '4-12-00-02538 (Beilstein Handbook Reference)', 'NSC40030', 'LIDOCAINE COMPONENT OF ORAQIX', 'LIDOCAINE COMPONENT OF SYNERA', ""2-diethylamino-2',6'-acetoxylidide"", 'LANABIOTIC COMPONENT LIDOCAINE', 'LIDOCAIN COMPONENT OF FORTACINE', 'Lidocaine (VAN)', 'ROCEPHIN KIT COMPONENT LIDOCAINE', '.alpha.-Diethylaminoaceto-2,6-xylidide', 'LIDOCAINE COMPONENT OF LANABIOTIC', 'NCGC00015611-10', 'Xilocaina [Italian]', 'Dilocaine', 'SMR000058189', '.alpha.-(Diethylamino)-2,6-acetoxylidide', 'LIDOCAINE COMPONENT OF ROCEPHIN KIT', 'Lidocainum (INN-Latin)', 'DIETHYLAMINO-2,6-DIMETHYLACETANILIDE', 'Lidocaina (INN-Spanish)', '.alpha.-Diethylamino-2,6-dimethylacetanilide', '.omega.-Diethylamino-2,6-dimethylacetanilide', 'LIDOCAINE (MART.)', 'LIDOCAINE [MART.]', 'LIDOCAINE (USP-RS)', 'LIDOCAINE [USP-RS]', 'N-(2,6-Dimethylphenyl)-N2,N2-diethylglycinamide', '2-(Diethylamino)-N-(2,6-Dimethylphenyl)ethanamide', 'EMBOLEX', 'LIDOCAINE (EP MONOGRAPH)', 'LIDOCAINE [EP MONOGRAPH]', 'LIDOCAINE (USP MONOGRAPH)', 'Lidocaine (USP:INN:BAN:JAN)', 'LIDOCAINE [USP MONOGRAPH]', 'Dentipatch (TN)', '91484-71-8', 'CAS-137-58-6', 'LQZ', '2-2EtN-2MePhAcN', 'alfa-Dietilamino-2,6-dimetilacetanilide [Italian]', 'Aspercreme', 'Promescent', 'Scalpanumb', 'Anecream', 'Anorectal', 'AnorectalEquate', 'Auebliss', 'Dermalid', 'Lidicaine', 'Lidocain', 'Lidocan', 'Lidocane', 'Lidocanna', 'Lidocare', 'Lidoflex', 'Lidopac', 'Lidosol', 'Lidoxryl', 'Mericaine', 'Nothing', 'Prolayed', 'Qualigens', 'Vonaflex', 'Alivio', 'RectaSmoothe', 'Xyline', 'AsperFlex', 'Lidocaine creme', 'Lignocaine base', 'MediRelief', 'Zensa', 'HemAway', 'LidaFlex', 'LidoBand', 'MediNumb', 'Deeveeant Numb', 'Lidocaine Cream', 'Lidocaine Spray', 'Dr Sabharwals', 'Dynamo Delay', 'Elemar Patch', 'Lidocaine Dry', 'Lidocaine Hl', 'Recovery Numb', 'Steady Freddy', 'Tiger delayspray', 'Will Relieve', 'LidoPure Patch', 'Bottoms Up', 'Curist Lidocaine', 'Greencaine Blast', 'Lidocaine Lotion', 'Liquid Sex', 'Quick Numb', 'Sole Serum', 'Blue Tube', 'Lido King', 'LidocaineHClH2O', 'Lidovix L', 'Numb Nuts', 'RadX', 'AnorectalWalgreens', 'Burn ReliefCVS', 'equaline lidocaine', 'FranklyNumb 2', 'Lidocream 4', 'Lidocream 5', 'Topicaine 5', 'Anecream 5', 'Burn ReliefLeader', 'Burn ReliefRelief', 'CBD pain cream', 'Lidocare03', 'LidoFLEX Elbow', 'Afassco Burn Gel', 'Aloe Burn Relief', 'Lidocaine, powder', 'Pain Relief Body', 'Lido Rx', 'LidoFLEX Heel', 'Pain free IV', 'Zovacil 5', '4% Lidocaine', '5% Lidocaine', 'Burn Relief Spray', 'Lidocaine 5%', 'Lidocaine-4%', 'Lidocream 10', 'LidoFLEX Shoulder', 'Rectal Care Cream', 'Lidocaine Anorectal', 'Sheffield Lidocaine', 'Hunter Beach 4%', 'Leader Burn Relief', 'LMR Plus', 'Meijer Burn Relief', 'Meijer Pain Relief', 'Numbed As FXXK', 'Simply Numb Endure', '2-Diethylamino-N-(2,6-dimethyl-phenyl)-acetamide', 'lidocain cream 5%', 'Dr. Richs Numbing', 'KYDuration for Him', 'KYDuration for Men', 'Assured Pain Relief', 'curist lidocaine can', 'DCH Numbing Relief', 'Gen7T', 'Instant Burn Relief', 'Lidocaine Gel Patch', 'Lmx4', 'Lmx5', 'N1-(2,6-dimethylphenyl)-N2,N2-diethylglycinamide', 'Lidocaine 3 percent', 'Zingo (Salt/Mix)', 'DermacinRx PHN Pak', 'Lidocaine 0.5%', 'Lidocaine 5 Percent', 'Lidocaine 5% cream', 'Lidocaine-3.9%', 'N-(2,6-Dimethylphenyl)-2-{(2,2,2-~2~H_3_)ethyl[(~2~H_5_)ethyl]amino}ethanimidic acid', 'ASTERO', 'Basic Care Lidocaine', 'BEAUELI', 'BENGAY', 'health mart lidocaine', 'Lidocaine 4% Cream', 'Lidocaine 4% Patch', 'Lidocaine Patch 5%', 'LIDOCORE', 'LUBRICAINE', 'NUMB', 'PANTIN', 'Tattoo Numbing Cream', 'BENGAYGinger Citrus', 'Kope Pain relief gel', 'N-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide', 'Fast Freeze Lidocaine', 'Lidocaine 0.50%', 'Lidocaine Pain Relief', 'Lidocaine, 0.5%', 'AspercremeLidocaine XL', 'Formula 2 Skin Care', 'GoodSense Pain Relief', 'Rite Aid Rectal Care', 'SUNMED MOTION', 'Burn Relief Continuous', 'CDS1_000283', 'Curist Lidocaine Patch', 'Hemorrhoid Pain Relief', 'Omeza Lidocaine Lavage', 'STAMA PRO', 'TATOO CARE', 'Aramark Star Burn Gel', 'HemRid Anorectal Cream', 'SolmateBurn Relief Gel', 'Swiss Navy EnduranceRx', 'BENGAYTropical Jasmine', 'Curist Lidocaine Relief', 'Desert Harvest Releveum', 'Gigi Anesthetic Numbing', 'Hemorrhoid Relief Cream', 'Lansinoh Pain Relieving', 'Lidocaine (Alphacaine)', 'Lidocaine Numbing Cream', 'Numb520', 'Simplicity Desensitizing', 'Spectrum_001118', 'Blue-Emu Lidocaine Dry', 'Lidothesin (Salt/Mix)', 'LUBRICAINE 5', 'Xyloneural (Salt/Mix)', 'Absorbine jr. Lidocaine', 'Lidocaine 5% Anorectal', 'LIPOCAINE 5', 'PROPLEX LIDOCAINE', 'ASPERFLEX 24HRS', 'LIDOCAINE [INN]', 'LIDOCAINE [JAN]', 'Opera_ID_385', 'Burn Relief Professional', 'Curist Hemorrhoid Relief', 'Flanax Back Pain Relief', 'Inkeeze Original B Numb', 'LIDOCAINE [MI]', 'Lidocaine Pain Relieving', 'Pain Relieving Burn Gel', 'Walgreens Pain Relieving', 'Walgreens Sunburn Relief', 'JUANCHI Tattoo Numbing', 'KAISASA Tattoo Numbing', 'Natureplex Lidocaine 4%', 'Rectal Care CreamRevivol', 'Universal PAIN RELIEF', 'LIDOCAINE [HSDB]', 'LIDOCAINE [INCI]', 'Lidocaine 4% Gel Patch', 'Numb 100', 'Numb 520', 'Aspercreme With Lidocaine', 'Male Genital Desensitizer', 'Maybridge1_002571', 'Prestwick0_000050', 'Prestwick1_000050', 'Prestwick2_000050', 'Prestwick3_000050', 'Spectrum2_001343', 'Spectrum3_001392', 'Spectrum4_000070', 'Spectrum5_001549', 'Burn ReliefSignature Care', 'LIDOCAIN 5%', 'LIDOCAINE [VANDF]', 'Lopac-L-5647', 'Frost Lidocaine with Aloe', 'Lidaform HC (Salt/Mix)', 'AssuredBikini Smooth Cream', 'LIDOCAINE 30%', 'Lidocaine Anesthetic Cream', 'Lidocare Arm, Neck, Leg', 'Moshe Numbing Hemorrhoidal', 'Tough Love Pain Relieving', 'DYNAMO DELAYBlack Label', 'Lidocaine 4% Fabric Tape', 'Pain Relief 4% Lidocaine', 'PARAAID Burn Relief Gel', 'Brazzers Anal Desensitizing', 'Burn Relief Extra Strength', 'Epitope ID:116205', 'GEN 7T', 'Lidocaine 4 Percent PLUS', 'Oheal Tattoo Numbing Cream', 'SWISS NAVY Endurance Rx', 'Adellina TATTOO NUMBING', 'Aspercreme with LidocaineXL', 'Burn Relief Aloe Vera Gel', 'Lidamantle HC (Salt/Mix)', 'Lidocaine HCL USP, 4%', ""2', 2-(diethylamino)-"", 'ANORECTAL Lidocaine Cream', 'LIDOCAINE [WHO-DD]', 'LIDOCAINE [WHO-IP]', 'Neosporin Plus (Salt/Mix)', 'Pro Comfort 8 Hours Patch', 'Base Numb Topical Anorectal', 'Bikini Zone Medicated Creme', 'LidoFLEX Flex Strip Double', 'Microcaine Topical Analgesic', 'Premium Lidocaine 5% Extra', 'PAIN RELIEF LIDOCAINE', 'Albertsons Pain Relief Patch', 'Bed Bug Instant Bite Relief', 'careone lidocaine pain relief', 'Lopac0_000669', 'SCHEMBL15689', 'AOBBIY Tattoo Numbing Cream', 'BSPBio_000179', 'BSPBio_001359', 'BSPBio_003004', 'KBioGR_000079', 'KBioGR_000599', 'KBioSS_000079', 'KBioSS_001598', 'LidoFLEXElbow, Single Pouch', 'Amino Rip Muscle Pain Relief', 'Aspercreme with Lidocaine Dry', 'LidoFLEX Single Pouch, Back', 'LidoFLEX Single Pouch, Knee', 'MLS000758263', 'MLS001074177', 'MLS001423964', 'Plum Smooth Plumb Numb Gelee', 'Zcaine Fast Acting Anesthetic', 'Base Laboratories Hemorrhoidal', 'BIDD:GT0342', 'DivK1c_000174', 'DivK1c_001323', 'Lidocaine, analytical standard', 'YOUCOPIA TATTOO NUMBING', 'Burn Relief Aloe Vera GelGNP', 'Maximum Strength Pain Reliever', 'Medicated Pain Relief FootCVS', 'Pain Relieving Lidocaine Patch', 'SPBio_001525', 'SPBio_002100', 'Treatonic Tattoo Numbing Cream', 'Tylenol Precise Pain Relieving', '4 Lidocaine Topical Anesthetic', 'EQUATE HEMORRHOID RELIEF', 'First Aid Burn ReliefRite Aid', 'Lidocaine (JP17/USP/INN)', 'LIDOCAINE [GREEN BOOK]', 'Lidocaine, 1mg/ml in Methanol', 'Rugby PAIN RELIEF PATCHES', 'THERA CARE PAIN THERAPY', 'BPBio1_000197', 'Coralite Odor Free Pain Relief', 'Curist Lidocaine Numbing Relief', 'GTPL2623', 'Leader PAIN RELIEF PATCHES', 'Curist LidocaineMaximum Strength', 'LIDOCAINE [ORANGE BOOK]', 'TheraCare Pain Relief Lidocaine', 'up and up lidocaine pain relief', 'HealthWise Lidocaine Pain relief', 'Lidocaine Pain Relief Gel Patch', 'Maximum strength Lidocaine Patch', 'Nupharmisto Tattoo Numbing Cream', 'SCHEMBL17967359', 'Stag 9000 DelaySpray for men', 'FirstCare Pain Relief Gel Patch', 'HMS548M19', 'HY-B0185R', 'KBio1_000174', 'KBio2_000079', 'KBio2_001598', 'KBio2_002647', 'KBio2_004166', 'KBio2_005215', 'KBio2_006734', 'KBio3_000157', 'KBio3_000158', 'KBio3_002224', 'NUMB MASTER Topical Anesthetic', 'Rite Aid Lidocaine Patch XLarge', 'C01BB01', 'C05AD01', 'D04AB01', 'Endure Male Genital Desensitizing', 'Inkeeze Original B Numb Cylinder', 'MEIJER PAIN RELIEF PATCHES', 'N01BB02', 'R02AD02', 'RectaEase Hemorrhoid Relief Cream', 'S01HA07', 'S02DA01', 'Doctor Butlers Numb It All Cream', 'Lidocaine 1.0 mg/ml in Methanol', 'LIDOCAINUM [WHO-IP LATIN]', 'NINDS_000174', 'Pain and Itch Relief4% Lidocaine', 'Bio1_000379', 'Bio1_000868', 'Bio1_001357', 'Bio2_000079', 'Bio2_000559', 'HMS1791D21', 'HMS1989D21', 'HMS2051C21', 'HMS2089E15', 'HMS2235O14', 'HMS3371J04', 'HMS3393C21', 'HMS3428O07', 'HMS3651G09', 'TOPCARE PAIN RELIEF PATCHES', 'Instant Burn Relief Aloe ExtraCVS', 'Kroger Pain Relief Lidocaine Patch', 'Male Genital DesensitizerStud 100', 'Salonpas LIDOCAINE Pain Relieving', 'Walgreens 24-Hour Lidocaine Patch', 'Walgreens Anorectal Lidocaine Cream', 'AMY25560', 'BCP09081', 'Hempvana Ultra Strength Pain Relief', 'HY-B0185', 'Burn Relief Extra StrengthKool-Down', 'CVS Health Lidocaine Pain-Relieving', 'EQUATE PAIN RELIEVING PATCHES', 'LIDOCAINE HYDROCHLORIDEVISCOUS', 'PainBloc24 Flexi-Stretch Pain Tape', 'THERA CARE 24hrs Lidocaine Patch', 'Tox21_110183', 'BDBM50017662', 'DiolPure Lidocaine Pain Relief Cream', 'LIDOCAINE PAIN RELIEF Gel-Patch', 'NSC789222', 'Pain Relief 4% Lidocaine Dry Patch', 'Re-Lieved 4% Lidocaine Fabric Tape', 's1357', 'Bio-Groom Lido-MedVeterinary Strength', 'CVS Health XL Lidocaine Pain Relief', 'CVS HealthAftersun Aloe Vera Cooling', 'Doctor Butlers Hemorrhoid and Fissure', 'Lidocaine 5% Topical Anorectal Cream', 'Ocean Potion Instant Burn Relief Ice', 'AKOS001026768', 'Australian GoldAloe Gel with Lidocaine', 'Bio-scriptives Lidum Topical Analgesic', 'Calm and Correct Serum with Lidocaine', 'Curist Lidocaine PatchMaximum Strength', 'Lidocaine 4% Topical Anesthetic Cream', 'NUMB PLUS Maximum Strength Anorectal', 'Planticin Advanced Topical Pain Relief', 'Tough Seal Hot Spot plus Pain Relief', 'Tox21_110183_1', 'Welmate Lidocaine Pain Relieving Patch', 'Advanced Seal Barrier plus Pain Relief', 'CCG-100824', 'CS-2070', 'DB00281', 'DermaRad Relief Post Radiation Calming', 'MAXOCAINE Topical Anesthetic Anorectal', 'NC00074', 'Niravi 24 Hours Lidocaine 4 % Patch', 'NSC-789222', 'Pain Relief BodyAudacious Wreck Relief', 'SB19118', 'SDCCGSBI-0050648.P005', 'Toplast Pain Relief Lidocaine 4percent', 'WLN: 2N2 & 1VMR B1 F1', '.alpha.-Diethylamino-2,6-acetoxylidide', 'CAS-73-78-9', 'IDI1_000174', 'IDI1_033829', 'Pure CBD Hydrogel XLWith Lidocaine 4%', 'Caring Mills Relief Patch with Lidocaine', 'Fruit Of The Earth Aloe Vera Cool Blue', 'Healthy Wise Pain Relief Lidocaine Patch', 'NCGC00015611-01', 'NCGC00015611-02', 'NCGC00015611-03', 'NCGC00015611-04', 'NCGC00015611-05', 'NCGC00015611-06', 'NCGC00015611-07', 'NCGC00015611-08', 'NCGC00015611-09', 'NCGC00015611-11', 'NCGC00015611-12', 'NCGC00015611-13', 'NCGC00015611-14', 'NCGC00015611-15', 'NCGC00015611-16', 'NCGC00015611-18', 'NCGC00015611-31', 'NCGC00022176-05', 'NCGC00022176-06', 'NCGC00022176-07', 'NCGC00022176-08', 'NCGC00022176-09', 'PREMIER VALUE PAIN RELIEF PATCHES', 'Satohap Lidocaine 4% Pain Relieving Pad', 'SINSINPAS LIDOCAINE PAIN RELIEVING', 'AC-10282', 'AS-13718', 'Hempvana Ultra Strength Pain Relief Cream', 'QUALITY CHOICE PAIN RELIEF PATCHES', 'SY052029', ""2-(Diethylamino)-2'',6''-acetoxylidide"", 'Burn Relief Pain RelieverWell at Walgreens', 'MAXIMUM STRENGTH HEMORRHOIDAL RELIEF', 'SBI-0050648.P004', 'EQUATE Sunburn relief with Aloe After Sun', 'AB00053581', 'Bio-scriptives Lidum Hemorroidal (anorectal)', 'CS-0694840', 'Good Neighbor Pharmacy Burn ReliefAloe Extra', 'L0156', 'Maximum Strength Pain Relief Lidocaine Patch', 'NS00000027', 'Premjact Male DesensitizerPound International', 'Prolayed Lidocaine Male Genital Desensitizer', 'Salonpas Pain Relieving LIDOCAINE 4% FLEX', 'SW196598-4', 'TheraCare Maximum Strength Pain Relief Patch', 'Australian GoldAloe Freeze Gel with Lidocaine', 'DISCOUNT DRUG MART PAIN RELIEF PATCHES', 'TheraCare Pain Relieving Patch with Lidocaine', 'A18187', 'C07073', 'D00358', 'H2ocean Nothing Tattoo Glide and Soothing Balm', 'Harmony Hemp NeuroComfort Pain Relief Gel 500', 'M06299', 'ManaMed Lidocaine 4% Pain Relieving Gel Patch', 'AB00053581-27', 'AB00053581-28', 'AB00053581_29', 'AB00053581_30', 'Careland Lidocaine 4 Pain Relieving Gel-Patches', 'EN300-6472705', 'Harmony Hemp NeuroComfort Pain Relief Gel 1000', 'Harmony Hemp NeuroComfort Pain Relief Lotion500', 'Harmony Hemp NeuroComfort Pain Relief Spray500', 'Instant Cool SkinInstant Relief. Sudden Results', 'Topical Anesthetic Anorectal CreamNumb and Number', 'A833036', 'Amazon Basics Pain Relief Patch with 4% Lidocaine', 'Base Laboratories Lidocaine Anesthetic Pain Relief', 'Dollar General Pain Relieving Patch with Lidocaine', 'Q216935', 'SIMPLY VITAL HEMORRHOID and ANORECTAL RELIEF', 'Base Laboratories Base Numb Topical Anorectal Cream', 'Harmony Hemp NeuroComfort Pain Relief Roll-on 1000', 'Harmony Hemp NeuroComfort Pain Relief Roll-on 500', 'Meijer Lidocaine Pain Relief Patch Assortment Large', 'Meijer Lidocaine Pain Relief Patch Assortment Medium', 'Meijer Lidocaine Pain Relief Patch Assortment Small', 'W-108233', '2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide #', 'Aspercreme with Lidocaine Essential Oils Rosemary Mint', 'BRD-K52662033-001-02-6', 'BRD-K52662033-003-05-5', 'BRD-K52662033-003-14-7', 'Z55135799', 'Everyday Medical Everyday Numb Topical Anesthetic Cream', 'GeriGentle FrostyHeat Pain Relief Patch 4 Lodocaine Back', 'Hempvana Maximum Strength Pain Relief Topical Anesthetic', 'Lidocaine, British Pharmacopoeia (BP) Reference Standard', 'MEIJER LIDOCAINE PAIN RELIEF BACK AND LARGE AREAS', 'Doctor Butlers Hemorrhoid and FissureExternal Pain Formula', 'Lidocaine, European Pharmacopoeia (EP) Reference Standard', 'MAXIMUM STRENGTH HEMORRHOIDAL RELIEF with Finger Cots', 'N~1~-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide', 'Base Laboratories Base Numb Extra Strength Topical Anorectal', 'Lidocaine, United States Pharmacopeia (USP) Reference Standard', '2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide hydrate hydrochloride', 'Fruit of the Earth Sun Town City Aloe Vera After Sun with Lidocaine HCL', 'Lidocaine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Lidocaine Base', 'STK552033', '(2,6-dimethylphenyl)carbamoylmethyl-diethyl-azanium', 'N1-(2,6-dimethylphenyl)-2-(diethylamino)acetamide', '73-78-9', 'Lidocaine (hydrochloride)', 'Lidocaine hydrochloride', 'LIDOCAINE HCL', 'Lidothesin', 'Xyloneural', 'Lignocaine hydrochloride', 'Xylocard', 'Lidocaine hydrochloride anhydrous', 'LTA II KIT', 'LARYNG-O-JET KIT', 'Acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)-, monohydrochloride', 'EC2CNF7XFP', '2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide hydrochloride', 'Linocaine hydrochloride', 'MLS000069665', 'LARYNGOTRACHEAL ANESTHESIA KIT', ""2-Diethylamino-2',6'-acetoxylidide hydrochloride"", 'ALPHACAINE HYDROCHLORIDE', 'NSC-757420', 'SMR000058468', 'alpha-Diethylamino-2,6-acetoxylidine hydrochloride', 'Laryng-O-jet', 'omega-Diethylamino-2,6-dimethylacetanilide hydrochloride', 'Xilina hydrochloride', '73-78-9 (HCl); 6108-05-0 (monohydrate)', 'Rucaina hydrochloride', 'Xycaine hydrochloride', 'Xylotox hydrochloride', 'Duncaine hydrochloride', 'Isicaine hydrochloride', 'Lidocain hydrochloride', 'Anestacon hydrochloride', 'Gravocain hydrochloride', 'Leostesin hydrochloride', 'Xylocitin hydrochloride', 'Lidothesin hydrochloride', 'Xylestesin hydrochloride', 'Glydo', 'LIDOCAINE VISCOUS', 'PEDIATRIC LTA KIT', 'CHEBI:50512', 'XYLOCAINE PRESERVATIVE FREE', 'ANHYDROUS LIDOCAINE HYDROCHLORIDE', 'SR-01000000189', 'UNII-EC2CNF7XFP', 'EINECS 200-803-8', 'XYLOCAINE 4% PRESERVATIVE FREE', 'XYLOCAINE 5% W/ GLUCOSE 7.5%', 'Lidocaine hydrochloride viscous', 'S 202', 'V 262', 'XYLOCAINE 1.5% W/ DEXTROSE 7.5%', 'Dalcaine (TN)', 'Prestwick_296', 'N-(Diethylaminoacetyl)-2,6-dimethylaniline hydrochloride', 'Lidoca ne hydrochloride', 'Lidocaine hydrochloride preservative free', 'Opera_ID_351', 'Lidocaine hydrochloride in plastic container', 'Lidocaine hydrochloride 0.2% in dextrose 5%', 'Lidocaine hydrochloride 0.4% in dextrose 5%', 'Lidocaine hydrochloride 5% and dextrose 7.5%', 'SPECTRUM1500689', 'CHEMBL541521', 'DTXSID4058782', 'HY-B0185A', ""2',6'-Acetoxylidide, 2-(diethylamino)-, monohydrochloride"", 'GLXC-26369', 'HMS1568I21', 'HMS1921C22', 'Lidocaine hydrochloride preservative free in plastic container', 'Pharmakon1600-01500689', 'Lidocaine hydrochloride (JAN/USP)', ""2',6'-ACETOXYLIDIDE, 2-(DIETHYLAMINO)-, HYDROCHLORIDE"", 'BCP30473', 'Lidocaine hydrochloride 0.2% in dextrose 5% in plastic container', 'Lidocaine hydrochloride 0.4% in dextrose 5% in plastic container', 'Lidocaine hydrochloride 0.8% in dextrose 5% in plastic container', 'Tox21_500669', 'CCG-39281', 'LIDOCAINE HYDROCHLORIDE [JAN]', 'Lidocaine hydrochloride 0.1% and dextrose 5% in plastic container', 'Lidocaine hydrochloride 0.2% and dextrose 5% in plastic container', 'Lidocaine hydrochloride 0.4% and dextrose 5% in plastic container', 'Lidocaine hydrochloride 0.8% and dextrose 5% in plastic container', 'NSC757420', 's4667', '(unlabeled)Lidocaine-d6 Hydrochloride', 'AKOS015889456', 'CS-3888', 'LP00669', 'NSC 757420', 'SB19119', 'LIDOCAINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094030-01', 'NCGC00094030-02', 'NCGC00094030-03', 'NCGC00094030-04', 'NCGC00094030-05', 'NCGC00261354-01', 'AC-11712', 'AS-35171', 'EU-0100669', 'Lignocaine hydrochloride pound>>Lidocaine HCl', 'A16132', 'D02086', 'L 5647', 'EN300-7398170', 'LIDOCAINE HYDROCHLORIDE ANHYDROUS [MART.]', 'A837924', 'Q-201304', 'SR-01000000189-3', 'SR-01000000189-9', 'Q27122094', ""2-(DIETHYLAMINO)-2',6'-ACETOXYLIDIDE MONOHYDROCHLORIDE"", '2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride', '2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide hydrochloride', 'Acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)-, hydrochloride (1:1)', 'lidocaine', 'Lidocaine (hydrochloride)', '73-78-9']"	234.173213	2.09371	positive	mcebio	pluskal_mce_1D3_F8_id
ZXNRTKGTQJPIJK-UHFFFAOYSA-N	ZXNRTKGTQJPIJK	COc1ccc(C(=O)N2CCCC2=O)cc1	COc1ccc(C(=O)N2CCCC2=O)cc1	aniracetam	['aniracetam', '72432-10-1', 'Draganon', 'Sarpul', '1-(4-Methoxybenzoyl)-2-pyrrolidinone', '1-(4-methoxybenzoyl)pyrrolidin-2-one', 'Ampamet', 'Ro 13-5057', '1-p-Anisoyl-2-pyrrolidinone', 'Ro-13-5057', '1-p-anisoylpyrrolidin-2-one', '1-[(4-methoxyphenyl)carbonyl]pyrrolidin-2-one', 'MFCD00153767', 'NSC-758223', '2-Pyrrolidinone, 1-(4-methoxybenzoyl)-', 'MLS000079240', 'DTXSID5045128', 'CHEBI:47943', '5L16LKN964', 'Ro-135057', 'aniracetam;p-methoxybenzoyl-2-pirrolidone', 'NCGC00015116-10', 'SMR000038438', 'DTXCID3025128', 'Aniracetamun', 'Memodrin', '1-anisoyl-2-pyrrolidinone', 'Aniracetamun [INN-Latin]', 'Aniracetam [USAN:INN:JAN]', 'CAS-72432-10-1', 'SR-01000003147', 'Ro 135057', 'BRN 4807205', 'Reset', 'UNII-5L16LKN964', '1-(p-Methoxybenzoyl)-2-pyrrolidinon [German]', 'Aniracetam ,(S)', '1-(p-Methoxybenzoyl)-2-pyrrolidinon', 'Spectrum_001342', 'Tocris-0867', 'Aniracetam, >=98%', 'ANIRACETAM [MI]', 'Opera_ID_294', 'ANIRACETAM [INN]', 'ANIRACETAM [JAN]', 'Spectrum3_001553', 'Spectrum4_000761', 'Spectrum5_001609', 'ANIRACETAM [USAN]', 'Lopac-A-9950', 'Biomol-NT_000222', 'ANIRACETAM [MART.]', 'ANIRACETAM [WHO-DD]', 'Lopac0_000115', 'SCHEMBL70998', 'BSPBio_003026', 'KBioGR_001142', 'KBioSS_001822', 'MLS000028591', 'MLS001201800', 'Aniracetam (JAN/USAN/INN)', 'CHEMBL36994', 'DivK1c_000403', 'SPECTRUM1503078', 'BPBio1_001316', 'GTPL4133', 'HMS501E05', 'KBio1_000403', 'KBio2_001822', 'KBio2_004390', 'KBio2_006958', 'KBio3_002526', 'NINDS_000403', 'BCPP000399', 'HMS2089O17', 'HMS2094K07', 'HMS2234E11', 'HMS3260G12', 'HMS3266L08', 'HMS3411P17', 'HMS3657G11', 'HMS3675P17', 'HMS3713N20', 'HMS3884C09', 'Pharmakon1600-01503078', 'BCP02091', 'Tox21_110086', 'Tox21_500115', '1-(4-Methoxybenzoyl)-2-pyrrolidone', 'HB0116', 'NSC758223', 's1281', '1-(p-methoxybenzoyl)-2-pyrrolidinone', 'AKOS005066313', 'Tox21_110086_1', 'AB04115', 'BCP9000303', 'CCG-204210', 'CS-1793', 'DB04599', 'KS-5313', 'LP00115', 'NSC 758223', 'SDCCGSBI-0050103.P005', 'IDI1_000403', 'NCGC00015116-01', 'NCGC00015116-02', 'NCGC00015116-03', 'NCGC00015116-04', 'NCGC00015116-05', 'NCGC00015116-06', 'NCGC00015116-07', 'NCGC00015116-08', 'NCGC00015116-09', 'NCGC00015116-11', 'NCGC00015116-12', 'NCGC00015116-13', 'NCGC00015116-24', 'NCGC00021402-02', 'NCGC00021402-05', 'NCGC00021402-06', 'NCGC00021402-07', 'NCGC00021402-08', 'NCGC00260800-01', 'Ro-13-3057', '1-(4-Methoxy-benzoyl)-pyrrolidin-2-one', '1-(4-Methoxybenzoyl)-2-pyrrolidinone #', 'AC-15651', 'BA164183', 'HY-10932', 'SY052612', 'SBI-0050103.P004', 'EU-0100115', 'FT-0649064', 'NS00017748', 'SW199095-2', 'A 9950', 'D01883', 'H10883', 'AB00053303-14', 'AB00053303_15', 'AB00053303_16', 'ANIRACETAM; 1-P-ANISOYL-2-PYRROLIDINONE', 'A837527', 'Q417630', 'SR-01000003147-2', 'SR-01000003147-4', 'SR-01000003147-6', 'SR-01000003147-8', 'BRD-K88611939-001-02-6', 'BRD-K88611939-001-13-3', 'Aniracetam p-Methoxybenzoyl-2-pirrolidone', 'aniracetam', 'Aniracetam', '72432-10-1']	219.089543	0.94068	positive	mcebio	pluskal_mce_1D3_F8_id
YNDXUCZADRHECN-JNQJZLCISA-N	YNDXUCZADRHECN	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	TRIAMCINOLONE ACETONIDE	"['TRIAMCINOLONE ACETONIDE', '76-25-5', 'Azmacort', 'Nasacort', 'Vetalog', 'Aristoderm', 'Aristogel', 'Solodelf', 'Tramacin', 'Tricinolon', 'Zilretta', 'Oralone', 'Rineton', 'Triacet', 'Triderm', 'Kenacort-A', 'Nasacort AQ', 'Kenalog', 'Volon A', 'Flutone', 'Kenalone', 'Oracort', 'Triaceton', 'Triacort', 'Triatex', 'Triesence', 'Flutex', 'Trymex', 'AllerNaze', 'Aristocort A', 'Triam-Injekt', 'Adcortyl A', 'Kenalog-H', 'Omcilon A', 'Tri-Nasal', 'Nasacort HFA', 'Coupe-A', 'Kenalog in Orabase', 'Aristocort acetonide', 'Acetospan', 'Kenalog-10', 'Kenalog-40', 'Trivaris', 'Triamcinolone 16,17-acetonide', 'Volon A 40', 'Triamcincolone acetonide', 'Trianex', 'Triamsinolone acetonide', 'Triamcinolone (acetonide)', 'Nasacort Allergy 24 Hour', 'Triamcinolone Acetonide in Absorbase', 'CCRIS 5231', 'Extracort', 'Ftorocort', 'Volonimat', 'Ledercort cream', 'CHEBI:71418', 'EINECS 200-948-7', 'NSC 21916', 'NSC-21916', 'UNII-F446C597KA', '9alpha-Fluoro-16alpha-17alpha-isopropyledenedioxyprednisolone', 'BRN 0060069', 'XIPERE', 'DTXSID6021371', 'Triamonide 40', 'F446C597KA', 'FX006', '9alpha-Fluoro-16-hydroxyprednisolone acetonide', '9-alpha-Fluoro-16-hydroxyprednisolone acetonide', 'Respicort', 'MLS000028538', 'DTXCID201371', '(11beta,16alpha)-9-Fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', '9-alpha-Fluoro-16-alpha-17-alpha-isopropyledenedioxyprednisolone', 'CLS1001', 'TAC-3', 'Triamcinolone acetonide (Standard)', '5-19-06-00568 (Beilstein Handbook Reference)', '9-alpha-Fluoro-16-alpha-hydroxyprednisolone 16-alpha,17-alpha-acetonide', 'CLS-1001', 'NSC21916', '9-alpha-Fluoro-16-alpha-17-alpha-isopropylidenedioxy-delta-1-hydrocortisone', 'MFCD00056834', '9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone', 'Kenalog 40', 'Tricort-40', 'SMR000058335', 'Asmacort [Common Misspelling of Azmacort]', '9alpha-Fluoro-16alpha-hydroxyprednisolone 16alpha,17alpha-acetonide', 'Triamcinolone acetonide [USP:INN:BAN:JAN]', '9alpha-fluoro-16alpha-17alpha-isopropylidenedioxy-Delta-1-hydrocortisone', 'MYCOLOG COMPONENT TRIAMCINOLONE ACETONIDE', 'MYKACET COMPONENT TRIAMCINOLONE ACETONIDE', 'MYTREX A COMPONENT TRIAMCINOLONE ACETONIDE', 'MYTREX F COMPONENT TRIAMCINOLONE ACETONIDE', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'TRIAMCINOLONE ACETONIDE COMPONENT OF MYCOLOG', 'TRIAMCINOLONE ACETONIDE COMPONENT OF MYKACET', 'Triam', 'TRIAMCINOLONE ACETONIDE COMPONENT OF MYTREX A', 'TRIAMCINOLONE ACETONIDE COMPONENT OF MYTREX F', 'Vetalog (Veterinary)', 'TRIAMCINOLONE ACETONIDE (MART.)', 'TRIAMCINOLONE ACETONIDE [MART.]', '9-fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione-16,17-acetonide', '9alpha-Fluoro-11beta,21-dihydroxy-16alpha,17-isopropylidenedioxy-1,4-pregnadiene,3,20-dione', 'CAS-76-25-5', 'TRIAMCINOLONE ACETONIDE (USP-RS)', 'TRIAMCINOLONE ACETONIDE [USP-RS]', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", '9alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione', 'Asmacort (common misspelling of Azmacort)', 'Panolog Ointment (Veterinary)', 'Triamcinolone acetonide [JAN]', 'Triamcinolone acetonide (USP:INN:BAN:JAN)', 'TRIAMCINOLONE ACETONIDE (EP MONOGRAPH)', 'TRIAMCINOLONE ACETONIDE [EP MONOGRAPH]', 'TRIAMCINOLONE ACETONIDE (USP MONOGRAPH)', 'TRIAMCINOLONE ACETONIDE [USP MONOGRAPH]', 'Acetonide, Triamcinolone', 'MLS002638825', 'Nystadermal', 'Audicort', 'Aureocort', 'Protherix', 'Remiderm', 'Remotic', 'Silderm', 'Triasil', 'Medalone Cream', 'Nasal Allergy', 'Pediaderm Ta', 'Tri-Adcortyl', 'Trivix Lite', 'Gppe Ear Oint', 'Triloan SUIK', 'Vetalog Parenteral', 'Kenalone, Solodelf', 'NCGC00023193-04', 'Azmacort (TN)', 'Nasacort (TN)', 'Sila III', 'Triloan II SUIK', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho(2',1':4,5)indeno(1,2-d)(1,3)dioxol-2-one"", 'Gppe Ear Dps Cap', 'Adcortyl In Orabase', 'Kenalog (TN)', 'Pevaryl T.C.', 'Equate Nasal Allergy', 'Leader Nasal Allergy', 'ORAMEDY', 'TRITOCIN', 'Genesis Topical Spray', 'Topcare Nasal Allergy', 'Equaline nasal allergy', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))-, (11beta,16alpha)-', 'Pro-C-Dure 5 Kit', 'Pro-C-Dure 6 Kit', 'Triamcinolone-Acetonide', 'Nasacort Allergy 24hr', 'Trianex 0.05%', 'ReadySharp Triamcinolone', 'Opera_ID_232', '24 Hour Nasal Allergy', 'Nasal Allergy 24 Hour', 'DG Health Nasal Allergy', 'Basic Care Nasal Allergy', 'Good Sense Nasal Allergy', 'Up and Up Nasal Allergy', 'KENALOG-80', 'SCHEMBL4689', 'triamcinolone acetonide cream', '9-alpha-Fluoro-11-beta,21-dihydroxy-16-alpha-isopropylidenedioxy-1,4-pregnadiene,3,20-dione', 'CHEMBL1504', 'kirkland signature aller cort', 'Signature Care Nasal Allergy', 'Triamcinolone Acetonide Nasal', '9-alpha-Fluoro-11-beta,21-dihydroxy-16-alpha,17-alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione', 'MLS001148264', 'MLS002207192', '9.alpha.-Fluoro-16.alpha.-17.alpha.-isopropyledenedioxyprednisolone', 'GTPL2867', 'Triamcinolone Acetonide Ointment', '0.015% triamcinolone acetonide', 'HY-B0636R', 'Triamcinolone Acetonide Suspension', '9.alpha.-Fluoro-16.alpha.-hydroxyprednisolone 16.alpha.,17.alpha.-acetonide', 'HMS2232F22', 'HMS3259A20', 'Health Mart 24 hour nasal allergy', 'Triamcinolone Acetonide Cream .1%', '9alpha-Fluoro-11beta,21-dihydroxy-16alpha,17-isopropylidenedioxy-1,4-pregnadiene-3,20-dione', 'HY-B0636', 'Tox21_110885', 'Tox21_201795', 'Tox21_303014', 'TRIAMCINOLONE ACETONIDE [MI]', 'BDBM50248362', 'Triamcinolone acetonide (JP17/USP)', 'AKOS015894871', 'Tox21_110885_1', 'AC-1239', 'CCG-269068', 'KS-5330', 'NC00591', 'TRIAMCINOLONE ACETONIDE [VANDF]', 'FLUOCINOLONE ACETONIDE IMPURITY H', 'TRIAMCINOLONE ACETONIDE [WHO-DD]', 'foster and thrive 24 hour nasal allergy', 'NCGC00023193-05', 'NCGC00023193-06', 'NCGC00256560-01', 'NCGC00259344-01', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,16-alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,16alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'TRIAMCINOLONE ACETONIDE [GREEN BOOK]', 'Triamcinolone acetonide, analytical standard', 'CS-0695000', 'NS00009342', 'S1628', 'TRIAMCINOLONE ACETONIDE [ORANGE BOOK]', 'Good Neighbor Pharmacy 24 Hour Nasal Allergy', 'Triamcinolone Acetonide Ointment USP, 0.05%', 'C08183', 'D00983', 'DIMETHYL2-(3-NITRO-2-PYRIDYL)MALONATE', '9.alpha.-Fluoro-16-hydroxyprednisolone acetonide', 'AB00383012-11', 'AB00383012_12', 'A856341', 'Triamcinolone acetonide 100 microg/mL in Methanol', 'Q-201855', 'Q2211240', '9.alpha.-Fluoro-11.beta.,4-pregnadiene,3,20-dione', 'BRD-K53790871-001-08-6', 'TRIAMCINOLONE HEXACETONIDE IMPURITY A [EP IMPURITY]', 'Triamcinolone acetonide, European Pharmacopoeia (EP) Reference Standard', 'Triamcinolone acetonide, United States Pharmacopeia (USP) Reference Standard', 'TRIAMCINOLONE ACETONIDE; 76-25-5; Azmacort; Aristogel; Nasacort;', 'WLN: T F5 E5 B666 GO IO RV AHTTTT&J A1 BF CQ E1 FV1Q H1 H1', '9.alpha.-Fluoro-16.alpha.-17.alpha.-isopropylidenedioxy-.delta.-1-hydrocortisone', 'Pregna-1,20-dione, 9-fluoro-11.beta.,21-dihydroxy-16.alpha.,17-(isopropylidenedioxy)-', 'Triamcinolone Acetonide, Pharmaceutical Secondary Standard; Certified Reference Material', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", '1TA', 'Pregna-1,20-dione, 9-fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11.beta.,16.alpha.)-', 'Pregna-1,20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'Pregna-1,20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-,cyclic 16,17-acetal with acetone', 'Triamcinolone acetonide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'fx-006', '9?-Fluoro-11?,21-dihydroxy-16?,17?-isopropylidenedioxypregna-1,4-diene-3,20-dione', 'TRIAMCINOLONE ACETONIDE', 'Triamcinolone acetonide', '76-25-5']"	434.210467	2.4188000000000005	both	mcebio	pluskal_mce_1D3_F8_id
UWKQSNNFCGGAFS-XIFFEERXSA-N	UWKQSNNFCGGAFS	CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	irinotecan	"['irinotecan', '97682-44-5', '(+)-Irinotecan', 'Camptosar', 'Irinotecanum', 'Biotecan', 'Irinophore C', 'Irinotecan lactone', 'Irinotecan mylan', 'Irinotecanum [INN-Latin]', 'Campto', 'CPT-11', 'Irinotecan Free base', ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", 'HSDB 7607', 'Irinotecan (INN)', 'NSC-728073', 'CHEBI:80630', 'CHEMBL481', 'UNII-7673326042', 'DTXSID1041051', '97682-44-5 (Free base)', 'NSC728073', 'NSC 728073', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE"", 'IRINOTECAN [INN]', 'Irinotecanum (INN-Latin)', 'Irinotecan [INN:BAN]', ""(1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12-14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, (S)-"", ""1,4'-Bipiperidine-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester"", 'CPT-11 hydrochloride;Camptothecin 11 hydrochloride', 'Irrinotecan', 'Biotecan (TN)', 'MFCD00866307', ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl (1,4'-bipiperidine)-1'-carboxylate"", ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", ""1,4'-bipiperidine-1'-carboxylic acid (s)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", 'IRINOTECAN [MI]', 'IRINOTECAN [HSDB]', 'IRINOTECAN [VANDF]', 'SCHEMBL4034', 'IRINOTECAN [WHO-DD]', 'IRINOTECAN; CPT-11', 'BSPBio_002346', 'GTPL6823', 'DTXCID9021051', 'AMY4227', 'L01XX19', '1u65', 'UWKQSNNFCGGAFS-XIFFEERXSA-N', 'BCP02860', 'BDBM50128267', 's1198', 'AKOS015894969', 'AB07527', 'AC-7469', 'BCP9000793', 'CS-1138', 'DB00762', 'NCGC00178697-02', 'NCGC00178697-05', ""(1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", '(4S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-4,12-dihydro-1H-pyrano[3,4-f]quinolino[2,3-a]indolizin-9-yl 4-piperidylpiperidinecarboxylate', 'AS-14323', 'HY-16562', 'NCI60_005051', 'NS00004943', 'D08086', 'EN300-708800', 'AB00698464-07', 'AB00698464-09', 'AB00698464-10', 'AB00698464-11', 'AB00698464_12', 'AB00698464_13', 'AB00698464_14', 'A845740', 'Q412197', 'BRD-K08547377-003-02-4', '(diethyl-hydroxy-dioxo-[?]yl) 4-(1-piperidyl)piperidine-1-carboxylate', '3-tert-Butoxycarbonylamino-5-(4-fluorophenyl)thiophene-2-carboxylicacid', ""(+)-7-ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate"", '2-methoxy-5-[2-(3-sulfophenyl)-5-(4-sulfophenyl)pyrylium-4-yl]benzenesulfonic acid', ""(+)-(4S)-4,11-diethyl-4-hydroxy-9-((4-piperidino-piperidino)carbonyloxy)-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinol-3,14,(4H,12H)-dione"", ""(1,4'-bipiperidine)-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", ""(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate"", '(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3'',4'':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4''-BIPIPERIDINE-1''-CARBOXYLATE"", ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl[1,4'-bipiperidine]-1'-carboxylate"", '[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate', ""[1,4'']bipiperidinyl-1''-carboxylic acid (S)-4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", ""[1,4'']Bipiperidinyl-1''-carboxylic acid 4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", 'Irinotecan Hcl', '(+)-Irinotecan; CPT-11', 'irinotecan', 'Irinotecan', '97682-44-5']"	586.279135	3.5013000000000023	positive	mcebio	pluskal_mce_1D3_F8_id
AUZONCFQVSMFAP-UHFFFAOYSA-N	AUZONCFQVSMFAP	CCN(CC)C(=S)SSC(=S)N(CC)CC	CCN(CC)C(=S)SSC(=S)N(CC)CC	disulfiram	"['disulfiram', 'Tetraethylthiuram disulfide', '97-77-8', 'Antabuse', 'Bis(diethylthiocarbamoyl) disulfide', 'Antabus', 'Alcophobin', 'Anticol', 'Esperal', 'Teturam', 'TETD', 'Dicupral', 'Exhorran', 'Hoca', 'Ethyldithiurame', 'Abstensil', 'Antaethyl', 'Antietanol', 'Antivitium', 'Contralin', 'Tetradine', 'Tetraetil', 'Teturamin', 'Abstinil', 'Abstinyl', 'Antadix', 'Antalcol', 'Antetan', 'Antetil', 'Antietil', 'Antikol', 'Aversan', 'Averzan', 'Cronetal', 'Krotenal', 'Refusal', 'Etabus', 'Ethyl tuads', 'Ethyl Thiram', 'Ethyl Thiurad', 'Ethyl Tuex', 'Antaenyl', 'Antaetil', 'Antiaethan', 'Contrapot', 'Disulfan', 'Disulfuram', 'Ephorran', 'Stopetyl', 'Thiuranide', 'Anteyl', 'Bonibal', 'Disetil', 'Nocbin', 'Tenurid', 'Tenutex', 'Tetidis', 'Ekagom TEDS', 'Ekagom TETDS', 'Ethyldithiourame', 'Noxal', 'Anti-ethyl', 'Alk-aubs', 'Tetraethylthiuram disulphide', 'Thiuram E', 'TATD', 'Soxinol TET', 'Tetraethylthiram disulfide', 'Ekagom DTET', 'Accel TET', 'Espenal', 'Exhoran', 'Sanceler TET-G', 'Ro-sulfiram', 'Tetraethylthioperoxydicarbonic diamide', 'Tetraethylthiuram', 'Tuads, ethyl', 'Usaf B-33', 'Sanceler TET', 'Stopaethyl', 'Thireranide', 'Antaethan', 'Antethyl', 'Tetradin', 'Tillram', 'Accel TET-R', 'Ethyl Thiudad', 'Dupon 4472', 'Tetraethylthiuran disulfide', 'Anthethyl', 'Disulphuram', 'Dupont fungicide 4472', 'Hocakrotenalnci-C02959', 'Tetraethylthiram disulphide', 'Bis(diethylthiocarbamyl) disulfide', 'Tetraethylthiuram sulfide', 'Thiuram disulfide, tetraethyl-', ""N,N,N',N'-Tetraethylthiuram disulfide"", 'Antabuse (TN)', 'Bis(N,N-diethylthiocarbamoyl) disulfide', ""1,1'-Dithiobis(N,N-diethylthioformamide)"", 'Disulfide, bis(diethylthiocarbamoyl)', 'ENT 27,340', 'Thioperoxydicarbonic diamide, tetraethyl-', 'Bis(diethylthiocarbamoyl)disulphide', 'NCI-C02959', 'diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate', 'NSC-25953', 'N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide', 'NSC 190940', 'Bis(N,N-diethylthiocarbamoyl)disulphide', ""N,N,N',N'-Tetraethylthiuram disulphide"", 'Bis((diethylamino)thioxomethyl)disulphide', 'Bis((diethylamino)thioxomethyl) disulfide', 'Tetraethylthiuram disulfide;TETD', 'TTS', 'TR3MLJ1UAI', 'MFCD00009048', 'Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetraethyl-', 'CHEMBL964', 'MLS000069818', 'CHEBI:4659', 'ORA102', 'DTXSID1021322', 'ORA-102', 'NSC25953', 'Esperal [France]', 'CAS-97-77-8', 'NCGC00016000-08', 'NCGC00016000-13', 'SMR000059171', 'Thioperoxydicarbonic diamide (((H2N)C(S))2S2), tetraethyl-', ""1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane"", 'Ancazide ET', 'Akrochem TETD', 'Perkacit TETD', 'Ekaland TETD', 'Perkait TETD', 'Ethyl Tuads Rodform', 'C10H20N2S4', 'DTXCID101322', 'Disulfiramum [INN-Latin]', 'Disulfiramo [INN-Spanish]', 'Bis[(diethylamino)thioxomethyl] disulfide', 'CCRIS 582', ""1,1'-Dithiobis[N,N-diethylthioformamide]"", 'HSDB 3317', 'SR-01000076145', 'UNII-TR3MLJ1UAI', 'EINECS 202-607-8', 'NSC 25953', 'AI3-27340', ""Formamide, 1,1'-dithiobis(N,N-diethylthio-"", ""Thioperoxydicarbonic diamide (((H2N)C(S))2S2), N,N,N',N'-tetraethyl-"", ""Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), N,N,N',N'-tetraethyl-"", 'Disulfiram [USP:INN:BAN:JAN]', 'Bis(diethylthiocarbamyoyl)disulfide', 'Prestwick_182', 'Disulfiram (Antabuse)', 'Spectrum_001010', 'CPD000059171', 'Disulfiram (Antabuse)?', 'DISULFIRAM [MI]', 'Opera_ID_224', 'DISULFIRAM [INN]', 'DISULFIRAM [JAN]', 'Prestwick0_000097', 'Prestwick1_000097', 'Prestwick2_000097', 'Prestwick3_000097', 'Spectrum2_001176', 'Spectrum3_000405', 'Spectrum4_000228', 'Spectrum5_001590', 'DISULFIRAM [HSDB]', 'DISULFIRAM [IARC]', 'Lopac-T-1132', '1,N-diethylthioformamide]', 'DISULFIRAM [VANDF]', ""Formamide, 1,1'-dithiobis(N,N-diethylthio)-"", 'UPCMLD-DP090', 'EC 202-607-8', 'T 1132', 'tetraethyl thiuram disulfide', 'DISULFIRAM [MART.]', 'Tetraethyldithiuram disulfide', 'DISULFIRAM [WHO-DD]', 'Lopac0_001164', 'SCHEMBL27213', 'BSPBio_000054', 'BSPBio_001930', 'KBioGR_000895', 'KBioSS_001490', 'MLS000758264', 'MLS001076475', 'MLS001423963', 'SPECTRUM1500262', 'SPBio_001191', 'SPBio_001993', 'BPBio1_000060', 'Disulfiram (JP17/USP/INN)', 'GTPL7168', 'DISULFIRAM [EP IMPURITY]', 'DISULFIRAM [ORANGE BOOK]', 'UPCMLD-DP090:001', 'KBio2_001490', 'KBio2_004058', 'KBio2_006626', 'KBio3_001150', 'DISULFIRAM [EP MONOGRAPH]', 'Thioperoxydicarbonic diamide ((H2N)C(S))2S2, tetraethyl-', 'DISULFIRAM [USP MONOGRAPH]', 'HMS1568C16', 'HMS1920I16', 'HMS2051M17', 'HMS2090C18', 'HMS2091O22', 'HMS2095C16', 'HMS2230K06', 'HMS3263J09', 'HMS3371B21', 'HMS3393M17', 'HMS3655I19', 'HMS3712C16', 'HMS3867H13', 'Pharmakon1600-01500262', 'BCP07331', 'HY-B0240', 'bis-(diethyl-thiocarbamyl)-disulfide', 'Tox21_110280', 'Tox21_300403', 'Tox21_400072', 'Tox21_501164', 'BDBM50058655', 'CCG-39549', 'DL-379', 'HB1119', ""N,N',N'-Tetraethylthiuram disulfide"", 'NSC756748', 'NSC800739', 's1680', 'STL069539', ""1,1',1'',1'''-{disulfanediylbis[(thioxomethylene)-nitrilo]}tetraethane"", 'AKOS000120201', 'Tox21_110280_1', 'AT13284', 'DB00822', 'HS-0057', 'LP01164', 'NC00063', 'NSC-756748', 'NSC-800739', 'SDCCGSBI-0051131.P005', 'WLN: 2N2 & YUS & S 2', 'NCGC00016000-01', 'NCGC00016000-02', 'NCGC00016000-03', 'NCGC00016000-04', 'NCGC00016000-05', 'NCGC00016000-06', 'NCGC00016000-07', 'NCGC00016000-09', 'NCGC00016000-10', 'NCGC00016000-11', 'NCGC00016000-12', 'NCGC00016000-14', 'NCGC00016000-15', 'NCGC00016000-18', 'NCGC00016000-29', 'NCGC00094423-01', 'NCGC00094423-02', 'NCGC00094423-03', 'NCGC00094423-05', 'NCGC00094423-06', 'NCGC00094423-07', 'NCGC00254447-01', 'NCGC00261849-01', ""N,N,N'',N''-tetraethylthiuram disulfide"", 'BIS(DIETHYLTHIOCARBAMOYL) DISULPHIDE', ""Formamide,1'-dithiobis(N,N-diethylthio)-"", 'SBI-0051131.P004', ""1,1''-dithiobis(N,N-diethylthioformamide)"", 'DB-057683', 'AB00051976', 'B0479', 'EU-0101164', 'NS00010096', 'SW196492-4', 'Tetraethylthiuram disulfide, >=97.0% (S)', 'EN300-19458', 'C01692', 'D00131', 'S00294', 'AB00051976-20', 'AB00051976-21', 'AB00051976-23', 'AB00051976_22', 'AB00051976_25', 'A845750', 'Q409665', 'Q-201812', 'SR-01000076145-1', 'SR-01000076145-5', 'SR-01000076145-8', 'BRD-K32744045-001-05-6', 'BRD-K32744045-001-17-1', 'Z104473910', 'Disulfiram, British Pharmacopoeia (BP) Reference Standard', 'Disulfiram, European Pharmacopoeia (EP) Reference Standard', 'Disulfiram, United States Pharmacopeia (USP) Reference Standard', ""1,1'',1'''',1''''''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane"", 'Disulfiram, Pharmaceutical Secondary Standard; Certified Reference Material', 'N,N-diethylcarbamodithioic acid [[diethylamino(sulfanylidene)methyl]thio] ester', 'THIOPEROXYDICARBONIC DIAMIDE ((H2N)C(S))(SUB 2) S(SUB 2), TETRAETHYL-', 'InChI=1/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H', 'TETRAETHYLTHIOPEROXYDICARBONIC DIAMIDE ((((C(SUB 2)H(SUB 5))(SUB 2)N)C(S))(SUB 2)S(SUB 2))', 'Disulfarim', 'FT-0631502', 'FT-0667720', ""1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetra"", 'Tetraethylthiuram disulfide; TETD', 'disulfiram', 'Disulfiram', '97-77-8']"	296.050933	3.621200000000002	missing	mcebio	pluskal_mce_1D3_F8_id
VGEREEWJJVICBM-UHFFFAOYSA-N	VGEREEWJJVICBM	O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O	O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O	phloretin	"['phloretin', '60-82-2', 'Dihydronaringenin', '3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one', 'Phloretol', '3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone', '1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-', 'NSC 407292', 'MFCD00002288', 'beta-(p-Hydroxyphenyl)phloropropiophenone', ""2',4',6'-Trihydroxy-3-(p-hydroxyphenyl)propiophenone"", ""2',4',6'-Trihydroxy-3-(4-Hydroxyphenyl)propiophenone"", 'NSC407292', 'S5J5OE47MK', 'beta-(p-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone', 'beta-(4-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone', 'CHEMBL45068', ""2',4',6'-Trihydroxy-3-(4-hydroxyphenyl)-propiophenone"", ""Propiophenone, 2',4',6'-trihydroxy-3-(p-hydroxyphenyl)-"", 'DTXSID6022393', 'CHEBI:17276', 'NSC-407292', ""2',4,4',6'-Tetrahydroxydihydrochalcone"", '.beta.-(p-Hydroxyphenyl)phloropropiophenone', ""2',4,4',6'-Tetrahydroxy-Dihydrochalcone"", 'NSC 407292;RJC 02792', 'SMR000326783', 'CCRIS 7459', 'SR-01000076081', 'EINECS 200-488-7', 'UNII-S5J5OE47MK', 'Asebogenol', '2uxi', 'G50', 'Spectrum_001295', ""4,2',4',6'-Tetrahydroxydihydrochalcone"", 'Phloretin, >=99%', 'SpecPlus_000333', 'PHLORETIN [MI]', 'PHLORETIN [INCI]', 'Spectrum2_000681', 'Spectrum3_001036', 'Spectrum4_001172', 'Spectrum5_001698', 'Lopac-P-7912', 'cid_4788', 'Lopac0_001012', 'Oprea1_824722', 'REGID_for_CID_4788', 'SCHEMBL38131', 'BSPBio_002851', 'KBioGR_001803', 'KBioSS_001775', 'SPECTRUM300554', 'MLS000728507', 'MLS000859922', 'MLS006012024', 'BIDD:ER0174', 'DivK1c_006429', 'SPBio_000801', 'DTXCID702393', 'GTPL4285', 'FEMA NO. 4390', 'BCBcMAP01_000040', 'BDBM23446', 'KBio1_001373', 'KBio2_001775', 'KBio2_004343', 'KBio2_006911', 'KBio3_002071', 'Phloretin - CAS 60-82-2', 'BP_35', 'HMS2224N17', 'HMS3263K05', 'HMS3332J03', 'HMS3656I07', 'BCP28296', 'HY-N0142', 'TNP00255', 'Tox21_202854', 'Tox21_501012', 'CCG-38573', 'HB0500', 'LMPK12120525', 's2342', 'STL372996', 'AKOS015856338', 'AC-7995', 'CS-1477', 'DB07810', 'LP01012', 'SDCCGMLS-0066637.P001', 'SDCCGSBI-0050985.P003', 'CAS-60-82-2', 'Phloretin, analytical reference material', 'SMP1_000238', 'NCGC00015840-01', 'NCGC00015840-02', 'NCGC00015840-03', 'NCGC00015840-04', 'NCGC00015840-05', 'NCGC00015840-06', 'NCGC00015840-07', 'NCGC00015840-08', 'NCGC00015840-09', 'NCGC00015840-18', 'NCGC00094304-01', 'NCGC00094304-02', 'NCGC00094304-03', 'NCGC00094304-04', 'NCGC00260400-01', 'NCGC00261697-01', 'AS-14100', 'SY017103', 'DB-053714', 'EU-0101012', 'NS00006825', 'P1966', 'SW219308-1', 'C00774', 'P 7912', ""2',6'-Trihydroxy-3-(p-hydroxyphenyl)propiophenone"", 'Q-100701', 'Q2268463', 'SR-01000076081-1', 'SR-01000076081-7', 'SR-01000076081-8', '.beta.-(p-Hydroxyphenyl)-2,6-trihydroxypropiophenone', 'BRD-K15563106-001-02-4', 'BRD-K15563106-001-10-7', ""Propiophenone,4',6'-trihydroxy-3-(p-hydroxyphenyl)-"", '.beta.-(p-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone', '1-(2,4,6-trihydroxyphenyl)-3-(4-hydroxyphenyl)-1-propanone', '3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanon', '3-(4-Hydroxy-phenyl)-1-(2,4,6-trihydroxy-phenyl)-propan-1-one', '3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)-PROPAN-1-ONE [FHFI]', 'InChI=1/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H', 'C15H14O5', 'phloretin (natural)', 'RJC 02792', 'FT-0603256', 'NSC 407292; RJC 02792', 'phloretin', 'Phloretin', '60-82-2']"	274.084124	0.3654399999999998	negative	mcebio	pluskal_mce_1D3_F8_id
TXXHDPDFNKHHGW-CCAGOZQPSA-N	TXXHDPDFNKHHGW	O=C(O)C=CC=CC(=O)O	O=C(O)/C=C\C=C/C(=O)O	cis,cis-Muconic acid	['cis,cis-Muconic acid', '1119-72-8', '(2Z,4Z)-hexa-2,4-dienedioic acid', '2,4-Hexadienedioic acid, (Z,Z)-', 'cis,cis-2,4-Hexadienedioic acid', '(2Z,4Z)-2,4-Hexadienedioicacid', '(z,z)-muconic acid', 'Muconic acid, (Z,Z)-', '2Z,4Z-hexadienedioic acid', 'cis,cis-hexadienedioate', '2G78TUQ51G', '(Z,Z)-2,4-hexadienedioic acid', 'NSC 227902', 'CIS CIS-MUCONIC ACID', 'UNII-2G78TUQ51G', 'MFCD00085266', '2,4-Hexadienedioic acid, (2Z,4Z)-', 'NSC-227902', 'CCU', '2,4-Hexadienedioate', 'Cis,cis-hexadienedioic acid', 'cis,cis-MuconsA currencyure', 'SCHEMBL2727', 'cis,cis-2,4-Hexadienedioate', '(Z,Z)-2,4-hexadienedioate', 'CHEBI:16508', 'DTXSID801315323', '(2Z,4Z)-hexa-2,4-dienedioicacid', 'LMFA01170077', 's6092', 'AKOS006222802', '(2Z,4Z)-2,4-Hexadienedioic acid #', 'CS-W000800', 'DS-7334', 'HY-W000800', 'MUCONIC ACID (Z,Z)-FORM [MI]', '2,4-HEXADIENEDIOIC ACID, CIS,CIS', 'cis,cis-Muconic acid, >=97.0% (HPLC)', 'NS00096389', 'C02480', 'H11391', 'A894673', 'J-002678', 'Q27101947', 'cis,cis-muconate', 'cis,cis-Muconic acid', 'cis,cis-Muconic acid', '1119-72-8']	142.026609	0.2679999999999999	missing	mcebio	pluskal_mce_1D3_F8_id
CJXAEXPPLWQRFR-UHFFFAOYSA-N	CJXAEXPPLWQRFR	Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1	Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1	Clemizole	['Clemizole', '442-52-4', 'Histacur', 'Clemizol', 'Histakool', 'Clemizolum', 'Lergopenin', '1-(4-Chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzo[d]imidazole', 'Depocural', '1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole', '1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole', 'Clemizole (free base)', '1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole', 'NSC 46261', 'NSC-46261', 'AL-20 FREE BASE', 'CHEBI:52140', 'T97CB3796L', 'AL 20 [AS HYDROCHLORIDE]', '1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-', 'Benzimidazole, 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-', '1H-Benzimidazole, 1-((4-chlorophenyl)methyl)-2-(1-pyrrolidinylmethyl)-', 'Clemizolo', '1-(4-chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazole', 'C19H20ClN3', 'Clemizolo [DCIT]', 'Clemizole [INN:BAN]', 'NCGC00015243-02', 'Clemizol [INN-Spanish]', 'Clemizolum [INN-Latin]', 'CAS-1163-36-6', 'UNII-T97CB3796L', 'EINECS 207-133-5', 'CLEMIZOLE [INN]', 'CLEMIZOLE [MI]', 'Prestwick0_000227', 'Prestwick1_000227', 'Prestwick2_000227', 'Prestwick3_000227', 'Lopac-C-5040', 'CLEMIZOLE [WHO-DD]', 'Lopac0_000284', 'Oprea1_226569', 'SCHEMBL29938', 'BSPBio_000273', 'SPBio_002194', 'BPBio1_000301', 'CHEMBL1407943', 'DTXSID0046939', 'BDBM85747', 'GTPL10285', 'BCP07894', 'NSC_2782', 'NSC46261', '1-[(4-Chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-1H-benzimidazole', 'MFCD00051434', 's6410', 'AKOS001631429', 'CCG-106577', 'CS-1481', 'SDCCGSBI-0050272.P003', 'NCGC00015243-01', 'NCGC00015243-03', 'NCGC00015243-04', 'NCGC00015243-05', 'NCGC00015243-06', 'NCGC00015243-07', 'NCGC00015243-11', 'NCGC00015243-20', 'NCGC00015243-21', 'NCGC00024376-03', 'AS-56130', 'CAS_442-52-4', 'HY-30234', 'SBI-0050272.P002', 'NS00005706', '(3-Oxo-2-pentyl-cyclopentyl)-aceticacidmethylester', 'L000853', 'Q5131527', 'SR-01000000057-6', 'SR-01000000057-9', 'BRD-K04704168-003-03-6', 'BRD-K04704168-003-11-9', 'F0902-3266', '1-(4-CHLOROBENZYL)-2-PYRROLIDINOMETHYL-BENZIMIDAZOLE', 'Pyrrolidine, 1-[(1-p-chlorobenzyl-2-benzimidazolyl)methyl]-', '1-(4-Chlorobenzyl)-2-(1-pyrrolidinylmethyl)-1H-benzimidazole #', '1-[(4-Chlorophenyl)methyl]-2-(pyrrolidinylmethyl)-1H-benzimidazole', 'GX0', '1163-36-6', 'Clemizole (hydrochloride)', 'Clemizole hydrochloride', 'Clemizole HCl', 'Clemizole hydrochloride [JAN]', 'MLS000120342', 'DTXSID9045136', '85W6I13D8M', '1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydrochloride', 'NSC-759290', 'Allercur', 'SMR000058430', '1-(p-Chlorobenzyl)-2-(1-pyrrolidinylmethyl)benzimidazole hydrochloride', '1-[(4-Chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-1H-benzimidazole hydrochloride', 'Clemizole hydrochloride (JAN)', 'DTXCID7025136', 'Reactrol', '1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydron;chloride', 'Allercure hydrochloride', 'SR-01000000057', 'UNII-85W6I13D8M', 'Clemizole.HCl', 'AL 20', 'Allercur (TN)', 'Reactrol (TN)', 'Prestwick_116', 'EINECS 214-605-4', 'P 48', 'Opera_ID_1842', '1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole hydrochloride', 'MLS000028396', 'MLS002222168', 'SCHEMBL210095', 'CHEMBL1256817', 'CHEBI:31409', 'AMY3317', 'EPX-100', 'EX-A346', '1-(p-Chlorobenzil)-2-pirrolidil-metil-benzimidazolo cloridato', 'AL-20', 'HMS1568N15', 'Pharmakon1600-01505990', '1-p-Chlorobenzyl-pyrrolidyl-methylene-benzimidazole hydrochloride', 'BCP11344', 'CLEMIZOLE HYDROCHLORIDE [MI]', 'Tox21_110108', 'Tox21_500284', '1-p-Chlorobenzyl-2-(1-pyrrolidinyl)methylbenzimidazole hydrochloride', '1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole hydrochloride', 'HY-30234A', 'MFCD00051435', 'NSC759290', '1-(p-Chlorobenzil)-2-pirrolidil-metil-benzimidazolo cloridato [Italian]', '1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-benzimidazolmonohydrochloride', 'AKOS024370943', 'Tox21_110108_1', 'CCG-213997', 'CLEMIZOLE HYDROCHLORIDE [MART.]', 'CS-1489', 'LP00284', 'NSC 759290', 'BENZIMIDAZOLE, 1-(p-CHLOROBENZYL)-2-(1-PYRROLIDINYLMETHYL)-, MONOHYDROCHLORIDE', 'CLEMIZOLE HYDROCHLORIDE [WHO-DD]', 'NCGC00015243-10', 'NCGC00093738-01', 'NCGC00093738-02', 'NCGC00180972-01', 'NCGC00260969-01', 'AC-35229', 'AS-74415', 'Clemizole hydrochloride, >=98% (HPLC)', 'AL 20; AL20; AL-20; Clemizole HCl', 'C3468', 'EU-0100284', 'FT-0607159', 'C 5040', 'D01705', 'A803600', 'SR-01000000057-2', 'SR-01000000057-8', 'Q27269676', 'SR-01000000057-10', '1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole hydrochloride', '1-(4-Chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole Hydrochloride', '1-(p-Chlorobenzyl)-2-(1-pyrrolidinylmethyl)-benzimidazol monohydrochloride', '1-(4-Chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzo[d]imidazole hydrochloride', '1-[(4-chlorophenyl)methyl]-2-[(pyrrolidin-1-yl)methyl]-1H-1,3-benzodiazole hydrochloride', '1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-, hydrochloride (1:1)', 'Clemizole', 'Clemizole (hydrochloride)', '1163-36-6']	325.134575	3.795960000000002	positive	mcebio	pluskal_mce_1D3_F8_id
VZCCETWTMQHEPK-QNEBEIHSSA-N	VZCCETWTMQHEPK	CCCCCC=CCC=CCC=CCCCCC(=O)O	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O	gamma-Linolenic acid	['gamma-Linolenic acid', 'GAMOLENIC ACID', '506-26-3', '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid', '(Z,Z,Z)-6,9,12-Octadecatrienoic acid', 'gamma Linolenic Acid', 'Ligla', '(6,9,12)-linolenic acid', '6,9,12-Octadecatrienoic acid, (Z,Z,Z)-', 'CCRIS 7668', '.gamma.-Linolenic Acid', 'all-cis-6,9,12-Octadecatrienoic acid', 'gamoleic acid', 'Gamolenic-acid', 'gammalinolenic acid', '(6Z,9Z,12Z)-Octadecatrienoic acid', 'Delta-linolenic acid', 'Sonova 400', 'cis,cis,cis-6,9,12-Octadecatrienoic acid', '6Z,9Z,12Z-octadecatrienoic acid', '(6Z,9Z,12Z)-6,9,12-Octadecatrienoic acid', '78YC2MAX4O', 'C18:3 (n-6)', 'cis-Delta(6,9,12)-octadecatrienoic acid', '6(Z),9(Z),12(Z)-Octadecatrienoic acid', '6-cis,9-cis,12-cis-Octadecatrienoic acid', 'cis-6,cis-9,cis-12-Octadecatrienoic acid', 'CHEMBL464982', 'DTXSID7046170', 'CHEBI:28661', '(6z,9z,12z-octadecatrienoic acid', 'MFCD00065718', '6,9,12-Octadecatrienoic acid', '6,9,12-all-cis-Octadecatrienoic acid', 'Gamolenic acid (INN)', 'NCGC00160469-01', 'GAMMA-LINOLENIC ACID (18:3 n-6)', 'C18:3n-6,9,12', 'cis-6, cis-9, cis-12-octadecatrienoic acid', '18:3 (n-6)', 'GAMOLENIC ACID [INN]', '18:3(N-6)', 'Efamast', 'Epogam', 'Acido gamolenico', '6Z,9Z,12Z-octadecatrienoate', 'Acide gamolenique', 'Acide gamolenique [French]', 'Acido gamolenico [Spanish]', 'Acidum gamolenicum', 'Acidum gamolenicum [Latin]', 'Gamolenic acid [INN:BAN]', '(6Z,9Z,12Z)-Octadecatrienoate', 'SMR000058609', 'all-cis-6,9,12-octadecatrienoate', 'cis-Delta(6,9,12)-octadecatrienoate', '6,9,12-Octadecatrienoic acid, (6Z,9Z,12Z)-', 'UNII-78YC2MAX4O', 'Gammolenic acid', 'gamma-Linolensaeure', 'Gamma-linoleic acid', 'gamma-linolenic-acid', 'gamma-Llnolenic acid', 'C18:3,n-6', '6,9,12-Octadecatrienoate', 'SCHEMBL19418', 'BSPBio_001338', 'MLS001333661', 'MLS001333662', 'Octadeca-6,9,12-triensaeure', 'BML3-B06', 'GTPL4710', 'NDI 609 [FDMS]', 'GAMOLENIC ACID [MART.]', 'DTXCID5026170', 'GAMOLENIC ACID [WHO-DD]', 'NDI 609', 'HMS1361C20', 'HMS1791C20', 'HMS1989C20', 'HMS2230A18', 'HMS3402C20', 'HMS3649H09', '6,9,12-all-cis-Octadecatrienoate', 'HY-N7140', 'Tox21_111835', '.GAMMA.-LINOLENIC ACID [MI]', 'BDBM50269532', 'LMFA01030141', 's5743', 'C18:3, n-6,9,12 all-cis', '(Z,Z,Z)-6,9,12-Octadecatrienoate', 'AKOS022175367', 'z,z,z-6,9,12-Octadecatrienoic acid', 'CS-W012291', 'DB13854', 'gamma-Linolenic acid, >=99%, liquid', 'z,z,z-octadeca-6,9,12-trienoic acid', '6(Z),9(Z),12(Z)-Octadecatrienoate', 'gamma -Linolenic Acid (18:3, n-6)', 'IDI1_033808', 'gamma-Linolenic acid, analytical standard', 'NCGC00160469-02', 'NCGC00160469-03', 'NCGC00160469-04', 'AC-33785', 'CAS-506-26-3', 'DS-10685', 'DB-029858', 'L0152', 'NS00009631', 'Octadecatrienoic acid, 6,9,12-(Z,Z,Z)-', 'C06426', 'D07213', 'EN300-7420515', 'A871498', 'Q415885', 'SR-01000838334', 'SR-01000838334-2', 'BRD-K18059238-001-02-1', 'D58CCA4A-7FFA-4E8B-A758-EAA7D073B343', 'C18H30O2 (cis,cis,cis-octadeca-6,9,12-trienoic acid)', 'GAMMA-LINOLENIC ACID (CONSTITUENT OF SPIRULINA) [DSC]', 'cis,cis,cis,6,9,12-Octa-decatrienoic acid-18:3 n6 lithium salt', 'y-Linolenic acid', 'Gamma Linoleic Acid', 'γ-Linolenic acid', 'gamma-Linolenic acid', 'Gamma-Linolenic acid', '506-26-3']	278.22458	5.660500000000005	missing	mcebio	pluskal_mce_1D3_F9_id
LDHMAVIPBRSVRG-UHFFFAOYSA-O	LDHMAVIPBRSVRG	C[n+]1cccc(C(N)=O)c1	C[n+]1cccc(C(N)=O)c1	1-methylnicotinamide	"['1-methylnicotinamide', 'Trigonellinamide', 'N(1)-Methylnicotinamide', 'Trigonellamide', '3106-60-3', 'N1-Methylnicotinamide', '3-(Aminocarbonyl)-1-methylpyridinium', '1-methylpyridin-1-ium-3-carboxamide', '3-carbamoyl-1-methylpyridinium', 'Pyridinium, 3-(aminocarbonyl)-1-methyl-', 'Pyridinium, 3-carbamoyl-1-methyl-', '1-mna', '3-carbamoyl-1-methylpyridin-1-ium', 'UM47085BXC', 'CHEBI:16797', '1-Methyl nicotinamide', 'CHEMBL1209652', 'N(sup 1)-Methylnicotinamide', '1-Methyl-Nicotinsaeureamid', 'BRN 3540351', 'UNII-UM47085BXC', '1-methyl-3-carbamoylpyridinium', '8GC', ""N'methylnicotinamide"", 'I-methyl nicotinamide', 'N-1-methylnicotinamide', '1-methylnicotinamide cation', 'bmse000639', '5-22-02-00145 (Beilstein Handbook Reference)', 'CHEMBL71733', 'SCHEMBL132244', 'N-Methyl-3-carbamidopyridinium', 'GTPL4658', '3-carbamoyl-1-methyl-Pyridinium', 'DTXSID10185019', 'N-Methyl-3-carbamoylpyridinium ion', 'BDBM50416500', '1-Methyl-3-carbamoylpyridinium cation', 'AKOS002665048', 'DB11710', 'NCGC00507724-01', 'NS00014662', 'C02918', 'Q27088080', '3-Amido-N-methylpyridinium: 1-methyl-3-Pyridinecarboxamide', '1-methylnicotinamide, N(1)-Methylnicotinamide, 3-carbamoyl-1-methylpyridinium, N1-Methylnicotinamide', '1-methylpyridine-3-carboxamide', 'FT-0696888', '1005-24-9', '3-Carbamoyl-1-methylpyridin-1-ium chloride', '3-Carbamyl-1-methylpyridinium chloride', '1-Methylnicotinamide chloride', 'Trigonellamide chloride', '3-Carbamoyl-1-methylpyridinium chloride', '1-methylpyridin-1-ium-3-carboxamide;chloride', 'TRIA-662', 'Pyridinium, 3-(aminocarbonyl)-1-methyl-, chloride', 'L54XNJ1D5G', 'Nicotinamide methochloride', 'Nipecotamide methochloride', 'Nicotinamide Chloromethylate', 'Nicotinamide methyl chloride', 'N-Methylnicotinamide chloride', 'UNII-L54XNJ1D5G', 'Pyridinium, 3-carbamoyl-1-methyl-, chloride', '1-Methylpyridine-3-carboxylic acid amide chloride', 'MNA CHLORIDE', 'SCHEMBL5145685', 'Pyridinium, 3-(aminocarbonyl)-1-methyl-, chloride (1:1)', 'Pyridinium, 3-(aminocarbonyl)-1-methyl-,chloride (1:1)', 'METHYL NIACINAMIDE CHLORIDE', 'EINECS 213-901-0', 'TRIGONELLAMIDE CHLORIDE [MI]', 'MFCD00060042', 'N-Methylnicotinic acid amide chloride', 'AKOS003368476', 'AS-69860', 'METHYL NIACINAMIDE CHLORIDE [INCI]', '3-carbamoyl-1-methylpyridin-1-iumchloride', 'HY-113527', 'CS-0062648', 'FT-0633234', 'M0375', 'D91325', '1-Methylnicotinamide chloride, analytical standard', '1-methylpyridin-1-ium-3-carboxamide hydrochloride', 'Q27282725', '1-Methyl-2-(3-(1-methylnaphtho(1,2-d)thiazol-2(1H)-ylidene)-2-phenyl-1-propenyl)naphtho(1,2-d)thiazolium chloride', '1-methylnicotinamide', '3-Carbamoyl-1-methylpyridin-1-ium chloride', '1005-24-9']"	137.070939	-0.4447100000000004	positive	mcebio	pluskal_mce_1D3_F9_id
PFGWGEPQIUAZME-NXSMLHPHSA-N	PFGWGEPQIUAZME	CNCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(C)C(=O)O)C(C)C)C(C)C	CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C	Saralasin	['Saralasin', '34273-10-4', 'Sar-Arg-Val-Tyr-Val-His-Pro-Ala', 'CHEMBL938', 'DTXSID2046549', '(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid', '(Sar1,Val5,Ala8)-Angiotensin II', 'Saralasina', 'Saralasine', 'Saralasinum', 'Saralasinum [INN-Latin]', 'Saralasin [INN:BAN]', 'Saralasine [INN-French]', 'Saralasina [INN-Spanish]', 'UNII-H2AFV2HE66', 'NCGC00166135-01', 'Angiotensin II, 1-(N-methylglycine)-5-L-valine-8-L-alanine-', 'SCHEMBL23', 'H2AFV2HE66', '1-Sar-8-Ala-angiotensin II', 'DTXCID0026549', 'CHEBI:135894', '(1-(N-Methylglycin) 5-L-valin, 8-L-alanin)angiotensin II', 'HY-P0205', 'Tox21_112332', 'BDBM50009338', 'BDBM50229504', 'AKOS024456428', 'DB06763', 'NCGC00167316-01', 'N-(1-(N-(N-(N-(N-(N2-(N-methylglycly)-L-arginyl)-L-valyl)-L-tyrosyl)-L-valyl)-L-histidyl)-L-prolyl)-L-alanine', 'CAS-34273-10-4', 'CS-0021297', 'NS00073478', 'Sar-Arg-Val-Tyr-Val-His-Pro-Ala (sarlasin)', '[Sar1-Arg2-Val3-Tyr4-Val5-His6-Pro7-Ala8]', 'Q410298', '(S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-4-yl)methyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9,15-diisopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid', '(S)-2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-((S)-5-(diaminomethyleneamino)-2-(2-(methylamino)acetamido)pentanamido)-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-5-carboxamido)propanoic acid', '60173-70-8', 'Sar-Arg-Val-Tyr-Val-His-Pro-Ala-OH', 'Saralasin (TFA)', 'HY-P0205B', 'MFCD00167510', 'MS-31875', 'CS-0114768', '(Sar1,Val5,Ala8)-Angiotensin II Trifluoroacetate', '[Sar1,Ala8] Angiotensin II (TFA)', 'Saralasin', 'Saralasin (TFA)', '34273-10-4']	911.497735	-3.082030000000006	missing	mcebio	pluskal_mce_1D3_F9_id
GNYIJZMBLZXJEJ-UHFFFAOYSA-N	GNYIJZMBLZXJEJ	CC(=O)CC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1	CC(=O)CC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1	Fasentin	['Fasentin', '392721-37-8', 'N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide', 'N-(4-Chloro-3-(trifluoromethyl)phenyl)-3-oxobutanamide', 'Fasentin NEW', 'CBMicro_009435', 'SCHEMBL2350751', 'Fasentin, >=98% (HPLC)', 'DTXSID60358175', 'GNYIJZMBLZXJEJ-UHFFFAOYSA-N', 'EX-A3474', 'SMSF0013818', 'MFCD01001285', 'STL582160', 'AKOS000166407', 'CB12214', 'NCGC00485097-01', 'AC-36403', 'BF167835', 'BS-51102', 'BIM-0009515.P001', 'HY-101849', 'CS-0022007', 'EN300-53607', 'E76715', 'A858091', 'SR-01000227427', 'SR-01000227427-1', 'Z57515202', 'Fasentin', 'Fasentin', '392721-37-8']	279.027391	2.8410800000000007	negative	mcebio	pluskal_mce_1D3_F9_id
XKLMZUWKNUAPSZ-UHFFFAOYSA-N	XKLMZUWKNUAPSZ	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	RANOLAZINE	"['RANOLAZINE', '95635-55-5', 'Ranexa', 'N-(2,6-dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide', 'CVT-303', 'RAN D', 'Ran4', '142387-99-3', 'N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide', 'RS-43285-003', '(+-)-Ranolazine', 'ASPRUZYO', 'UNII-A6IEZ5M406', 'renolazine', 'NSC-759100', 'A6IEZ5M406', 'N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide', 'DTXSID3045196', 'CHEBI:87690', 'HSDB 7924', 'CVT 303', 'DTXCID1025196', 'NSC 759100', 'NCGC00015897-02', 'RS 43285-003', 'RANOLAZINE (MART.)', 'RANOLAZINE [MART.]', '1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-', 'RANOLAZINE (USP-RS)', 'RANOLAZINE [USP-RS]', '(-)-Ranolazine', 'N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide', 'Latixa', '(+-)-N-(2,6-Dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide', '(+/-)-1-(3-(2-Methoxyphenoxy)-2-hydroxypropyl)-4-(n-(2,6-dimethylphenyl)carbamoylmethyl)piperazine', '(+/-)-N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-1-PIPERAZINEACETAMIDE', 'N-(2,6-DIMETHYLPHENYL)-2-(4-((2RS)-2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)PIPERAZIN-1-YL)ACETAMIDE', 'CAS-95635-55-5', 'Ranexa (TN)', 'Ranolazine [USAN]', 'SR-01000076216', 'Ranolazine (USAN/INN)', 'ranolazinum', 'Ranolazina', 'rac-ranolazine', 'Ranolazine [USAN:INN:BAN]', 'racemic ranolazine', '(RS)-ranolazine', 'KEG-1295', 'Ranolazine- Bio-X', 'Ranolazine (Ranexa)', '(+/-)-Ranolazine', 'Ranolazine (Ranexa)?', 'ASPRUZYO SPRINKLE', 'RANOLAZINE [MI]', 'RANOLAZINE [INN]', 'RANOLAZINE [VANDF]', 'CHEMBL1404', 'RANOLAZINE [WHO-DD]', 'Lopac0_001062', 'BSPBio_002276', 'MLS002154149', 'RANOLAZINE [EMA EPAR]', 'SCHEMBL124665', 'SPECTRUM1505366', 'GTPL7291', 'N-(2,6-Dimethylphenyl)-4-', 'RANOLAZINE [ORANGE BOOK]', 'CHEBI:87681', 'C01EB18', 'HMS1922F16', 'HMS2090L09', 'HMS2093D21', 'HMS2098K06', 'HMS2230C19', 'HMS3369I08', 'HMS3655M12', 'HMS3715K06', 'HMS3884I10', 'Pharmakon1600-01505366', 'AMY14177', 'BCP04190', 'HY-B0280', 'Tox21_110258', 'BDBM50173335', 'MFCD00864690', 'NSC759100', 'NSC782305', 's1799', 'AKOS015889500', 'Tox21_110258_1', 'AC-1673', 'BCP9000558', 'CCG-205139', 'DB00243', 'KS-1244', 'NSC-782305', 'PB21724', 'RS43285', 'SB13209', 'SDCCGSBI-0051032.P003', 'NCGC00015897-03', 'NCGC00015897-04', 'NCGC00015897-05', 'NCGC00015897-06', 'NCGC00015897-08', 'NCGC00015897-22', 'NCGC00095177-01', 'NCGC00095177-02', 'NCGC00095177-03', 'BD164322', 'SMR000857382', 'BCP0726000090', 'SBI-0051032.P002', 'NS00002495', 'SW197620-4', 'D05700', 'EN300-122384', 'AB00698532-11', 'AB00698532-13', 'AB00698532-14', 'AB00698532-15', 'AB00698532_16', 'AB00698532_17', 'AB00698532_18', 'Q907104', 'SR-01000076216-5', 'SR-01000076216-8', 'BRD-A97674275-001-01-9', 'BRD-A97674275-001-04-3', 'Z68563450', ""(+/-)-4-(2-Hydroxy-3-(o-methoxyphenoxy)propyl)-1-piperazineaceto-2',6'-xylidide"", '1-[3-(2-methoxyphenoxy)-2-hydroxypropyl]-4-[(2,6-dimethylphenyl)aminocarbonylmethyl]piperazine', '1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-, (+-)-', '1-PIPERAZINEACETAMIDE, N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-, (+/-)', '1-PIPERAZINEACETAMIDE, N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-, (+/-)-', '1080496-58-7', '110445-25-5', 'N-(2,6-Dimethyl-phenyl)-2-{4-[2-hydroxy-3-(2-methoxy-phenoxy)-propyl]-piperazin-1-yl}-acetamide', 'N-(2,6-Dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxy-phenoxy)propyl)piperazin-1-yl)acetamide', 'N-(2,6-Dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)-propyl]piperazin-1-yl}-acetamide', 'N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}ethanimidic acid', 'rac-N-(2,6-dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide', '1092804-88-0', 'N-(2,6-DIMETHYLPHENYL)-4-[2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL]-1-PIPERAZINEACETAMIDE', 'ACT06286', 'FT-0601594', 'FT-0674327', '95635-56-6', 'Ranolazine (dihydrochloride)', 'Ranolazine dihydrochloride', 'Ranolazine HCl', 'Ranolazine hydrochloride', 'Ranolazine 2HCl', 'RS-43285', 'N-(2,6-Dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide dihydrochloride', 'RS 43285-193', 'RS 43285', 'Ranolazine hydrochloride [USAN]', 'N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide dihydrochloride', 'Ranolazine-D8 Dihydrochloride', '95635-56-6 (HCl)', 'F71253DJUN', 'CVT 303 (dihydrochloride);RS 43285', 'CVT 303;RS 43285-003', 'Ranolazine hydrochloride (USAN)', 'N-(2,6-Dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)-propyl)piperazin-1-yl)acetamide dihydrochloride', 'Ranolazinedihydrochloride', 'UNII-F71253DJUN', 'N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide dihydrochloride', 'MFCD03788770', 'Ranolazindihydrochlorid', 'ra-nolazine hydrochloride', ""(+-)-4-(2-Hydroxy-3-(o-methoxyphenoxy)propyl)-1-piperazineaceto-2',6'-xylidide dihydrochloride"", 'SCHEMBL230758', 'CHEMBL1526084', 'DTXSID50904741', 'ACT06287', 'BCP22680', 'Tox21_501062', 's1425', 'AKOS015900516', 'AC-3497', 'CCG-222366', 'CS-1130', 'LP01062', 'RANOLAZINE DIHYDROCHLORIDE [MI]', 'RANOLAZINE HYDROCHLORIDE [MART.]', 'NCGC00094343-01', 'NCGC00261747-01', 'RANOLAZINE HYDROCHLORIDE [WHO-DD]', '1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-, dihydrochloride, (+-)-', 'AS-74881', 'HY-17401', 'N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;dihydrochloride', 'N-(2,6-Dimethylphenyl)-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-1-piperazineacetamide dihydrochloride', 'EU-0101062', 'FT-0630989', 'R0112', 'SW197620-3', 'D05701', 'R 6152', 'T73098', 'A845356', 'Ranolazine dihydrochloride, >=98% (HPLC), powder', 'SR-01000076216-2', 'Q27277741', '6-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-HEXANOICACID', 'N-(2,6-Dimethylphenyl)-4-[2-hydroxy-3-(2-methoxyphenoxy)', '(RS)-N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)-propyl]piperazin-1-yl]acetamide', '1-[3-(2-methoxyphenoxy)-2-hydroxypropyl]-4-[(2,6-dimethylphenyl)aminocarbonylmethyl]piperazine 2HCl', '1-[3-(2-methoxyphenoxy)-2-hydroxypropyl]-4-[(2,6-dimethylphenyl)aminocarbonylmethyl]piperazine dihydrochloride salt', ""propyl]-1-piperazineacetamide dihydrochloride; ( inverted question mark) -4-[2-hydroxy-3-(o-methoxyphenoxy)propyl]-1-piperazineaceto-2',6'-xylidide dihydrochloride"", 'CVT 303 (dihydrochloride); RS 43285', 'RANOLAZINE', 'Ranolazine (dihydrochloride)', '95635-56-6']"	427.247107	0.8931900000000019	positive	mcebio	pluskal_mce_1D3_F9_id
LDCZCUKQWRZSDT-UHFFFAOYSA-N	LDCZCUKQWRZSDT	O=C1CN(c2ccccc2)S(=O)(=O)N1	O=C1CN(c2ccccc2)S(=O)(=O)N1	PTP1B-IN-1	['PTP1B-IN-1', '612530-44-6', '5-Phenyl-1,2,5-thiadiazolidin-3-one 1,1-Dioxide', '1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE', 'CHEMBL190801', '1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one', 'T2D', '2bge', 'L4SBH33TJR', 'PTP1B-IN-1?', '1,2,5-Thiadiazolidin-3-one,5-phenyl-,1,1-dioxide', 'SCHEMBL1732116', '1,2,5-Thiadiazolidin-3-one, 5-phenyl-, 1,1-dioxide', 'BCP11056', 'EX-A3399', 'BDBM50166434', 'AKOS030526860', 'CS-3433', 'DB08593', 'BS-52090', 'HY-10704', 'DB-263659', 'NS00070238', 'C16081', '5-phenyl-1|E?,2,5-thiadiazolidine-1,1,3-trione', 'Q27097794', '5-PHENYL-1??,2,5-THIADIAZOLIDINE-1,1,3-TRIONE', '1,1-Dioxo-5-phenyl-1lambda*6*-[1,2,5]thiadiazolidin-3-one', '1,1-BIS(OXIDANYLIDENE)-5-PHENYL-1,2,5-THIADIAZOLIDIN-3-ONE', 'PTP1B inhibitor', 'PTP1B-IN-1', 'PTP1B-IN-1', '612530-44-6']	212.025563	-0.5130100000000002	negative	mcebio	pluskal_mce_1D3_F9_id
IAIWVQXQOWNYOU-FPYGCLRLSA-N	IAIWVQXQOWNYOU	NC(=O)NN=Cc1ccc([N+](=O)[O-])o1	NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1	nitrofurazone	['nitrofurazone', '59-87-0', 'Nitrofural', 'Furacilin', 'Furacin', 'Furacillin', 'Actin-N', 'Aldomycin', 'Furaldon', 'Nifuzon', '5-Nitro-2-furaldehyde semicarbazone', 'Furacinetten', 'Nitrofurazan', 'Chemofuran', 'Furacine', 'Furacoccid', 'Furaplast', 'Furazone', 'Mastofuran', 'Monafuracin', 'Nitrozone', 'Otofuran', 'Alfucin', 'Amifur', 'Furesol', 'Mammex', 'Nefco', 'Furazol W', 'Babrocid', 'Becafurazone', 'Biofuracina', 'Biofurea', 'Cocafurin', 'Coxistat', 'Dermofural', 'Flavazone', 'Furacort', 'Furacycline', 'Furalone', 'Furametral', 'Furaseptyl', 'Furaziline', 'Furazina', 'Fuvacillin', 'Hemofuran', 'Ibiofural', 'Monofuracin', 'Sanfuran', 'Vabrocid', 'Vadrocid', 'Yatrocin', '5-Nitrofurfural semicarbazone', 'Chixin', 'Fedacin', 'Furosem', 'Nifurid', 'Furan-Ofteno', 'Spray-Dermis', 'Spray-Foral', 'Furacin-Hc', 'Furatsilin', 'Monafuracis', 'Nitrofurol', 'Dynazone', 'Eldezol', 'Fracine', 'Furaderm', 'Furagent', 'Furaskin', 'Furazin', 'Furazyme', 'Nifucin', 'Otofural', 'Eldezol F-6', '5-Nitrofurazone', 'Furacin-E', '(5-Nitro-2-furfurylidenamino)urea', 'Nitrofuralum', 'Furacilinum', 'Nitrofurane', '5-Nitrofuraldehyde semicarbazide', 'Nitrofuraldehyde semicarbazone', 'NSC-2100', 'NF-7', 'Usaf ea-4', 'Rivafurazon', 'Furalcyn', 'Fura-septin', 'Veterinary nitrofurazone', '1-(5-Nitro-2-furfurylidene)semicarbazide', 'Nitrofuran (bactericide)', '6-Nitrofuraldehyde semicarbazide', '112574-44-4', 'Nitrofural [INN]', '5-Nitro-2-furfural semicarbazone', '5-Nitrofuran-2-aldehyde semicarbazone', '5-Nitro-2-furfuraldehyde semicarbazone', 'NCI-C56064', 'Nfz mix', '5-Nitro-2-furancarboxaldehyde semicarbazone', 'NSC-1602', 'NFZ', 'Semikarbazon 5-nitrofurfuralu', 'Hydrazinecarboxamide, 2-[(5-nitro-2-furanyl)methylene]-', 'U-6421', 'X8XI70B5Z6', '2-Furaldehyde, 5-nitro-, semicarbazone', '5-nitrofuran-2-carbaldehyde semicarbazone', '(5-Nitro-2-furfurylideneamino)urea', 'MFCD00003225', 'NFS', '2-[(5-Nitro-2-furanyl)methylene]-hydrazinecarboxamide', 'Nitrofurazone-13c,15n3', 'DTXSID5020944', 'CHEBI:44368', '2-Furancarboxaldehyde, 5-nitro-, semicarbazone', 'DTXCID30809629', 'NSC1602', 'NSC2100', 'component of Furea', '[(E)-[(5-nitrofuran-2-yl)methylidene]amino]urea', 'Nitrofural (INN)', '2-[(5-nitro-2-furyl)methylene]hydrazinecarboxamide', 'component of Furadex', '2-((5-Nitrofuran-2-yl)methylene)hydrazinecarboxamide', '2-[(5-Nitro-2-furanyl)methylene]hydrazinecarboxamide', 'component of Furacort', 'Hydrazinecarboxamide, 2-((5-nitro-2-furanyl)methylene)-', 'NCGC00090686-04', 'NCGC00090686-07', 'Nitrofurazonum', 'Hydrazinecarboxamide, 2-[(5-nitro-2-furanyl)methylene]-, (2E)-', 'NITROFURAL (IARC)', 'NITROFURAL [IARC]', 'NITROFURAZONE (MART.)', 'NITROFURAZONE [MART.]', 'NITROFURAZONE (USP-RS)', 'NITROFURAZONE [USP-RS]', '(E)-2-((5-nitrofuran-2-yl)methylene)hydrazinecarboxamide', '2-((5-Nitro-2-furanyl)methylene)hydrazinecarboxamide', 'Nitrofural;NFZ', 'WLN: T5OJ BNW E1UNMVZ', 'dyanazone', 'NITROFURAL (EP MONOGRAPH)', 'NITROFURAL [EP MONOGRAPH]', 'Dymazone', 'Acutol', 'HYDRAZINECARBOXAMIDE, 2-((5-NITRO-2-FURANYL)METHYLENE)', '2-Furancarboxaldehyde, semicarbazone', 'NITROFURAZONE (USP MONOGRAPH)', 'NITROFURAZONE [USP MONOGRAPH]', 'Rivopon-5', '1217220-85-3', '1958113-24-0', 'SR-05000002027', '2-((5-nitro-2-furyl)methylene)hydrazinecarboxamide', 'Nitrofuralum [INN-Latin]', 'UNII-X8XI70B5Z6', 'CCRIS 1195', 'Fura Ointment', 'Nitrofurazone [USP:INN:BAN]', 'Fura-Zone', 'HSDB 3136', 'NFZ Puffer', 'CAS-59-87-0', 'NSC 1602', 'NSC 2100', 'Prestwick_806', 'EINECS 200-443-1', 'Furacin (TN)', 'NFZ Wound Dressing', 'Vetone Nitrofurazone', '2((5-Nitro-2-furanyl)methylene)hydrazinecarboxamide', 'Nitrofurazone (USP)', 'Nitrofurazone Dressing', 'Nitrofurazone Ointment', 'Semikarbazon 5-nitrofurfuralu [Polish]', 'BRN 0086403', 'AI3-17333', '[(E)-(5-nitro-2-furyl)methyleneamino]urea', 'Prestwick2_000492', 'Prestwick3_000492', 'Spectrum5_001160', 'API FURAN-2', 'Nitrofurazone (Nitrofural)', 'NITROFURAZONE [MI]', 'CHEMBL869', '[(E)-(5-nitrofuran-2-yl)methylideneamino]urea', 'Nitrofurazone Soluble Powder', 'NITROFURAL [WHO-DD]', 'NITROFURAZONE [HSDB]', 'NITROFURAZONE [INCI]', 'Fura-Septin Soluble Dressing', 'SCHEMBL25416', 'SCHEMBL25417', 'BSPBio_000383', 'BSPBio_002075', 'NITROFURAZONE [VANDF]', 'MLS002153843', 'Nitrofurazone Soluble Dressing', 'SPECTRUM1500434', 'BPBio1_000423', 'component of Furea (Salt/Mix)', 'component of Furadex (Salt/Mix)', 'HMS502G20', 'IAIWVQXQOWNYOU-FPYGCLRLSA-N', '(E)-2-((5-nitrofuran-2-yl)methylene)hydrazine-1-carboxamide', 'HMS1569D05', 'HMS1920B04', 'HMS2091J04', 'HMS2096D05', 'HMS3713D05', 'NITROFURAZONE [GREEN BOOK]', 'Pharmakon1600-01500434', 'NITROFURAZONE [ORANGE BOOK]', 'HY-B0226', 'Tox21_110997', 'Tox21_202988', 'Tox21_400035', 'BDBM50420350', 'CCG-39642', 'NSC757244', 's1644', '1-(5-Nitrofurfurylidene)semicarbazide', '5-Nitro-2-furaldehyde, semicarbazone', '5-Nitro-2-furfurylidene semicarbazone', 'AKOS000304771', 'Tox21_110997_1', 'DB00336', 'NSC-757244', '2-furaldehyde, 5-nitro-, semicarbazole', 'IDI1_000778', 'NCGC00090686-01', 'NCGC00090686-02', 'NCGC00090686-03', 'NCGC00090686-05', 'NCGC00090686-06', 'NCGC00090686-08', 'NCGC00090686-11', 'NCGC00260533-01', 'AC-10331', 'BS-42205', 'Semioxamazide, 1-(5-nitrofurfurylidene)-', 'SMR000059012', 'SBI-0051458.P003', 'AB00373885', 'N0200', '{[(5-nitrofuran-2-yl)methylidene]amino}urea', 'C08042', 'D00862', 'AB00373885-04', 'AB00373885_05', 'AB00373885_06', 'EN300-7476636', 'EN300-7476664', 'Structure of 5-nitro-2-furaldehyde-semicarbazone', 'Q-201480', 'SR-05000002027-1', 'SR-05000002027-3', 'BRD-K79092138-001-05-2', 'BRD-K79092138-001-06-0', '5-Nitro-2-furaldehyde semicarbazone, >=97.0% (HPLC)', 'Nitrofural, European Pharmacopoeia (EP) Reference Standard', 'Nitrofurazone, United States Pharmacopeia (USP) Reference Standard', 'Nitrofural for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Nitrofurazone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Furfurin', 'Nitrofurazone-13C,15N2', '(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinecarboxamide', 'STK741625', 'nitrofurazone', 'Nitrofurazone', '59-87-0']	198.038905	-0.2453199999999999	negative	mcebio	pluskal_mce_1D3_F9_id
DEQANNDTNATYII-OULOTJBUSA-N	DEQANNDTNATYII	CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O	Octreotide	['Octreotide', 'Octreotide acetate', '83150-76-9', 'Sandostatin', 'SMS 201-995', 'Octreotidum', 'Octreotida', 'Octreotide-LAR', 'Octrotide', 'RWM8CCW8GP', 'UNII-RWM8CCW8GP', 'SMS-201-995', '79517-01-4', 'Longastatin', 'Octreotidum [Latin]', 'SMS995', 'SMS-995', 'DRG-0115', 'CHEMBL1680', 'DTXSID0048682', '83150-76-9 (free base)', 'MFCD00871400', 'Octreotidum (Latin)', 'Octreotida [Spanish]', '(4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-19-((R)-2-amino-3-phenylpropanamido)-10-(4-aminobutyl)-16-benzyl-N-((2R,3R)-1,3-dihydroxybutan-2-yl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide', '[R-(R*,R*)]-D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[2-hydroxy-1-(hydroxy-methyl)propyl]-cysteinamide cyclic(2-->7)-disulfide', 'L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2-7)-disulfide, (R-(R*,R*))-', 'OCTREOTIDE (EP MONOGRAPH)', 'OCTREOTIDE [EP MONOGRAPH]', 'D-PHENYLALANYL-L-HEMICYSTYL-L-PHENYLALANYL-D-TRYPTOPHYL-L-LYSYL-L-THREONYL-L-HEMICYSTYL-L-THREONINOL CYCLIC (2->7)-DISULFIDE', 'L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2->7)-disulfide, (R-(R*,R*))-', 'CHEBI:7726', 'DTXCID6028608', 'Octreotide [USAN:INN:BAN]', 'Octreotide CRS', 'Octreotode Acetate', 'SMS 201,995', '(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'OCTREOTIDE [MI]', 'OCTREOTIDE [INN]', 'OCTREOTIDE [USAN]', 'OCTREOTIDE [VANDF]', 'OCTREOTIDE [WHO-DD]', 'Octreotide, >=98% (HPLC)', 'SCHEMBL10044649', 'H01CB02', 'DEQANNDTNATYII-OULOTJBUSA-N', 'HMS2090C09', '10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionylamino)-16-benzyl-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (2-hydroxy-1-hydroxymethyl-propyl)-amide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2->7)-disulfide', 'EX-A4865', 'BDBM50272772', 'AKOS015994656', 'CCG-270610', 'DB00104', 'HS-2020', 'AC-28733', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threoninol cyclic (2->7)-disulfide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (2->7)-disulfide', '10-(4-Aminobutyl)-19-((2-amino-3-phenylpropanoyl)amino)-16-benzyl-7-(1-hydroxyethyl)-N-(2-hydroxy-1-(hydroxymethyl)propyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide acetate', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-L-cysteinamide Cyclic (2-7)-Disulfide Acetate', 'AB01275486-01', 'Q419935', 'Q-201501', 'H-D-Phe-Cys-Phe-D-Trp-Lys-Thr-Cys-L-threoninol disulfide bond acetate salt', '(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', '10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionylamino)-16-benzyl-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (2-hydroxy-1-', '2-{[(13R,16S,19R)-10-(4-Amino-butyl)-19-((S)-2-amino-3-phenyl-propionylamino)-16-benzyl-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carbonyl]-amino}-3-hydroxy-butyric acid', 'D-Phenylalanyl-L-cysteinyl-L-phenyl-alanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide Cyclic (2->7)-Disulfide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threoninol cyclic (2-7)-disulfide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (2-7)-disulfide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hyroxymethyl)propyl)-L-cysteinamide, Cyclic (2->7)-disulfide', 'L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2->7)-disulfide, (R-(R*,R*))-', 'Octreotide (acetate)', 'Sandostatin LAR', 'Octreolin', 'SMS 201-995 AC', 'Octreotide (as acetate)', 'Longastatina', 'SMS-201995-AC', 'SMS-201-995 AC', '75R0U2568I', 'Sandostatine', 'Octeotride SDI', 'Octreotide LAR', 'Longastatina LAR', 'OCTREOIDE ACETATE', 'Octreotide Acetate Depot', 'NSC-685403', 'SMS 201995', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (2->7)-disulfide acetate (salt)', 'D-Phenylalanyl-L-hemicystyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-hemicystyl-L-threoninol cyclic (2->7)-disulfide acetate (salt)', 'CCRIS 8708', 'CHEMBL1200480', 'Octreotide acetate [USAN:JAN]', 'SMS 201-995 (acetate)', 'UNII-75R0U2568I', 'VAP-003', 'DTXSID601027489', '760176-26-9', 'MFCD08277638', 'VP-003', 'AKOS030485976', 'Octreotide acetate (preservative free)', 'CS-0944', 'SMS-201995', 'acetic acid,10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'HY-17365', 'Q27266405', '(4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-19-((R)-2-amino-3-phenylpropanamido)-10-(4-aminobutyl)-16-benzyl-N-((2R,3R)-1,3-dihydroxybutan-2-yl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide acetate', 'C2L', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (2-7)-disulfide acetate (salt)', 'D-Phenylalanyl-L-hemicystyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-hemicystyl-L-threoninol cyclic (2-7)-disulfide acetate (salt)', 'L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2-7)-disulfide, (R-(R*,R*))-, acetate (salt)', 'L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic(2-7)-disulfide, (R-(R*,R*))-, acetate (salt)', 'L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-, cyclic (2-->7)-disulfide, acetate (1:1)', 'Octreotide', 'Octreotide (acetate)', '79517-01-4']	1018.44048	-1.397949999999996	positive	mcebio	pluskal_mce_1D3_F9_id
GWSVRVKPZVYTCS-VZMFNRANSA-N	GWSVRVKPZVYTCS	CCOC(Cc1cc(C(C)=NOCc2ccc(Br)cc2)ccc1)C(=O)O	CCO[C@H](Cc1cc(/C(C)=N/OCc2ccc(Br)cc2)ccc1)C(=O)O	KS15	['KS15', '1033781-20-2', '(2R)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid', 'AKOS040756434', 'MS-27367', 'HY-115672', 'CS-0104327', 'KS15', 'KS15', '1033781-20-2']	419.07322	4.257970000000003	missing	mcebio	pluskal_mce_1D3_F9_id
IQVRBWUUXZMOPW-PKNBQFBNSA-N	IQVRBWUUXZMOPW	CCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OC)cc3)n2C)n(CC)c1=O	CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O	Istradefylline	['Istradefylline', '155270-99-8', 'KW-6002', 'nouriast', 'Nourianz', 'Istradefylline (KW-6002)', 'KW 6002', '8-[(E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6 -dione', 'KW6002', '(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione', 'Istradefylline Impurity 2', 'UNII-2GZ0LIK7T4', '2GZ0LIK7T4', '(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine', '8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione', 'DTXSID7057652', 'C20H24N4O4', '(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione', 'CHEMBL431770', 'DTXCID8031441', '8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-dimethoxyphenyl)ethenyl)-7-methyl-, (E)-', '606080-73-3', '8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione', '8-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione', 'istradefilina', 'istradefyllinum', 'Istradefyline', 'Istradefylline (JAN/USAN/INN)', 'Istradefylline [USAN:INN:JAN]', '8-[2-(3,4-Dimethoxy-phenyl)-vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-purine-2,6-dione', 'NCGC00253737-01', 'Nourianz (TN)', 'Nouriast (TN)', '8-[(1E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione', 'Istradefylline [USAN]', 'ISTRADEFYLLINE [MI]', '8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-diethyl-3,7-dihydro-7-methyl-1H-purine-2,6-dione', 'ISTRADEFYLLINE [INN]', 'ISTRADEFYLLINE [JAN]', 'MLS006010633', 'SCHEMBL633262', 'SCHEMBL633263', 'GTPL5608', 'ISTRADEFYLLINE [WHO-DD]', '(Z)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione', 'CHEBI:134726', 'IQVRBWUUXZMOPW-PKNBQFBNSA-N', 'HMS3884P16', 'Istradefylline, >=98% (HPLC)', 'BCP02194', 'ISTRADEFYLLINE [ORANGE BOOK]', 'Tox21_113855', 'BDBM50176050', 'HB2134', 'MFCD00928421', 's2790', 'AKOS015966268', 'AM84508', 'BCP9000824', 'CCG-268457', 'CS-0737', 'DB11757', 'AC-30957', 'HY-10888', 'LS-14789', 'SMR004701638', 'CAS-155270-99-8', 'I1100', 'NS00069234', 'SW220139-1', 'D04641', 'KW 6002;KW-6002;KW6002', 'EN300-7393038', 'L001483', 'Q905783', 'SR-01000945278', 'J-009183', 'J-519355', 'SR-01000945278-1', 'BRD-K40096621-001-01-2', '(E)- 8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine', '8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione', '8-[2-(3,4-dimethoxy-phenyl)-vinyl]-1,3-diethyl-7-methyl-3,9-dihydro-purine-2,6-dione', '(E)-8-[2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-1H-Purine-2,6-dione', '8-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-purine-2,6-dione', 'JQ9', '1,3-Diethyl-7-methyl-8-(3,4-dimethoxystyryl)xanthine', '8-[(1E)-2-(2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-1H-purine-2,6-dione', 'Istradefylline', 'Istradefylline', '155270-99-8']	384.179755	2.461220000000001	positive	mcebio	pluskal_mce_1D3_F9_id
RRYFPNITZGCUPZ-XMMPIXPASA-N	RRYFPNITZGCUPZ	O=C(O)C(Cc1ccccc1)Nc1ncnc(-c2ccc(OCc3ccccc3)cc2)c1	O=C(O)[C@@H](Cc1ccccc1)Nc1ncnc(-c2ccc(OCc3ccccc3)cc2)c1	BAY 73-1449	['BAY 73-1449', '693790-96-4', '(2R)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic Acid', 'SCHEMBL5906865', '(R)-2-((6-(4-(Benzyloxy)phenyl)pyrimidin-4-yl)amino)-3-phenylpropanoic acid', 'AKOS040747918', 'MS-27494', 'HY-118941', 'CS-0078022', 'G17618', 'BAY 73-1449', 'BAY 73-1449', '693790-96-4']	425.173942	3.4979400000000025	both	mcebio	pluskal_mce_1D3_F10_id
NFHRQQKPEBFUJK-HSZRJFAPSA-N	NFHRQQKPEBFUJK	CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21	CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21	DEVAZEPIDE	['DEVAZEPIDE', '103420-77-5', 'MK-329', 'Devazepidum', 'MK 329', 'Devazepida', 'L-364,718', '(S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)indole-2-carboxamide', 'L 364718', 'JE6P7QY7NH', 'L-364718', 'CHEMBL9506', 'CHEBI:4460', 'DTXSID2046092', '3(S)-(-)-1,3-Dihydro-3-(2-indolecarbonylamino)-1-methyl-5-phenyl-2H-(1,4)benzodiazepin-2-one', 'NCGC00159551-01', '1H-Indole-2-carboxamide, N-(2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-, (S)-', 'DTXCID0026092', 'BRN 5156082', '(S)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-1H-indole-2-carboxamide', 'N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide', 'CAS-103420-77-5', 'Devazepide [USAN:INN]', 'Devazepidum [INN-Latin]', 'UNII-JE6P7QY7NH', 'Devazepida [INN-Spanish]', 'Devacade', 'L 364,718', 'DEVAZEPIDE [INN]', 'Devazepide (USAN/INN)', 'DEVAZEPIDE [USAN]', 'CCK antagonist synthetic 17', 'CCK antagonist synthetic 18', 'SCHEMBL148766', 'NFHRQQKPEBFUJK-HSZRJFAPSA-N', 'HMS3268J20', '1H-Indole-2-carboxamide, N-[(3S)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-;1H-Indole-2-carboxamide, N-[(3S)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-', '1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide', 'Tox21_111744', 'BDBM50005463', 'MFCD00864500', 'NSC778303', 'PDSP1_000936', 'PDSP2_000922', 'AKOS024457038', 'Devazepide, >=98% (HPLC), powder', 'Tox21_111744_1', 'NSC-778303', 'N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide', 'NCGC00159551-02', 'MS-27018', 'HY-106301', 'CS-0025544', 'NS00123725', 'D02693', 'J-000963', 'Q5266620', 'BRD-K31238592-001-01-6', '(R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide: 0.1C4H10O', '(S)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide', '(S,Z)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-1H-indole-2-carboxamide', '(Z)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-1H-indole-2-carboxamide', '1H-Indole-2-carboxylic acid ((S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide', '1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide (L-364,718 ((S)-devazepide)', '1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide (MK-329, L-364,718)', '1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide(Devazepide or (R) L364718)', '1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide(devazepide)', '1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide(L-364718)', '1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide: 0.1C4H10O. 0.15CH2Cl2', 'N-[(3S)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide', 'L-364,718; MK-329', 'DEVAZEPIDE', 'Devazepide', '103420-77-5']	408.158626	2.764640000000001	positive	mcebio	pluskal_mce_1D3_F10_id
OTKDKQJFWIGZLU-ACCUITESSA-N	OTKDKQJFWIGZLU	COc1ccccc1-n1c(C=Cc2cc(O)c(O)cc2)nc2ccccc2c1=O	COc1ccccc1-n1c(/C=C/c2cc(O)c(O)cc2)nc2ccccc2c1=O	2041072-41-5	['2041072-41-5', 'ICCB280', '(E)-2-(3,4-Dihydroxystyryl)-3-(2-methoxyphenyl)quinazolin-4(3H)-one', '2-[2-(3,4-Dihydroxy-phenyl)-vinyl]-3-(2-methoxy-phenyl)-3H-quinazolin-4-one', '2-[(E)-2-(3,4-DIHYDROXYPHENYL)ETHENYL]-3-(2-METHOXYPHENYL)QUINAZOLIN-4-ONE', 'ICCB280?', 'CHEMBL4588772', 'STK805119', 'AKOS000546776', 'BS-46482', 'BIM-0040175.P001', 'HY-134333', 'CS-0141267', 'E75478', 'SR-01000453822', 'SR-01000453822-1', '2-(3,4-Dihydroxystyryl)-3-(2-methoxyphenyl)quinazolin-4(3H)-one', '2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4(3H)-one', '2-[(1E)-2-(3,4-DIHYDROXYPHENYL)ETHENYL]-3-(2-METHOXYPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE', '361179-24-0', '2041072-41-5', 'ICCB280', '2041072-41-5']	386.126657	2.760710000000002	both	mcebio	pluskal_mce_1D3_F10_id
FNHKPVJBJVTLMP-UHFFFAOYSA-N	FNHKPVJBJVTLMP	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Regorafenib	['Regorafenib', '755037-03-7', 'BAY 73-4506', 'Stivarga', '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide', 'Regorafenibum', 'BAY73-4506', 'Regorafenib (BAY 73-4506)', 'BAY-73-4506', '4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'UNII-24T2A1DOYB', 'REGORAFENIB ANHYDROUS', '24T2A1DOYB', 'CHEBI:68647', 'Bay-734506', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'CHEMBL1946170', 'DTXSID60226441', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)-3-fluorophenoxy)-n-methylpyridine-2-carboxamide', 'Regorafenib-13C-d3', 'Stivarga (TN)', 'Regorafenib (BAY73-4506,Fluoro-Sorafenib)', 'UNII-MGN125FS9D', 'BAY73-4506 hydrochloride', 'REGORAFENIB (USP-RS)', 'CHEBI:68646', 'DTXSID70144349', 'REGORAFENIB (USP MONOGRAPH)', 'Regorafenib [INN]', 'Regorafenib [USAN:INN]', 'C21H15ClF4N4O3', 'Fluoro-Sorafenib', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl}amino)-3-fluorophenoxy)-N-methylpyridine-2-carboxamide', 'REGORAFENIB [MI]', 'Regorafenib (USAN/INN)', 'REGORAFENIB [VANDF]', 'REGORAFENIB [WHO-DD]', 'MLS006010303', 'Regorafenib crystalline form I', 'SCHEMBL432230', 'Regorafenib,BAY 73-4506', 'GTPL5891', 'DTXCID8066840', 'DTXCID60148932', 'EX-A058', 'L01XE21', 'BCPP000352', 'HMS3654K16', 'HMS3672E15', '755037-03-7 , Regorafenib', 'BCP02105', 'BKD17855', 'BDBM50363397', 'MFCD16038047', 'NSC763932', 'NSC800865', 's1178', 'AKOS015951107', 'AM81251', 'BCP9000384', 'CCG-269571', 'CS-0170', 'DB08896', 'NSC-763932', 'NSC-800865', 'SB16819', 'NCGC00263138-01', 'NCGC00263138-13', 'NCGC00263138-19', '2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '835621-08-4', 'AC-25075', 'AC-31116', 'AS-16304', 'HY-10331', 'SMR004701370', 'FT-0674338', 'NS00040710', 'R0142', 'SW218097-2', 'cas:835621-07-3;Regorafenib hydrochloride', 'A25020', 'D10138', 'AB01565826_02', 'SR-01000941571', 'Q3891664', 'SR-01000941571-1', 'BRD-K16730910-001-02-4', 'Z2235801830', '755037-03-7 (anhydrous); 1019206-88-2 (hydrate)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide', '4{4-[3-(4-chloro-3-trifluoromethylphenyl)-ureido]-3-fluorophenoxy}-pyridine-2-carboxylic acid methylamide', 'Regorafenib;1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(2-fluoro-4-(2-(methylcarbamoyl)pyridin-4-yloxy)phenyl)urea', 'Regorafenib - BAY 73-4506', 'BAY 734506', 'Regorafenib', 'Regorafenib', '755037-03-7']	482.076881	3.893340000000001	both	mcebio	pluskal_mce_1D3_F10_id
CJOFXWAVKWHTFT-XSFVSMFZSA-N	CJOFXWAVKWHTFT	COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1	COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1	fluvoxamine	"['fluvoxamine', '54739-18-3', 'Fluvoxamina', 'Fluvoxaminum', 'Fluvoxaminum [INN-Latin]', 'Fluvoxamina [INN-Spanish]', 'UNII-O4L1XPO44W', 'O4L1XPO44W', 'Fluvoxamine (INN)', '2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine', 'CHEBI:5138', 'DTXSID2044002', '(Z)-Fluvoxamine', 'N06AB08', 'CHEMBL814', 'DTXCID0024002', 'FLUVOXAMINE [INN]', 'Fluvoxaminum (INN-Latin)', 'Fluvoxamina (INN-Spanish)', 'Fluvoxamine [INN:BAN]', '(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime', '1-Pentanone, 5-methoxy-1-(4-(trifluoromethyl)phenyl)-, O-(2-aminoethyl)oxime, (E)-', '1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-,O-(2-aminoethyl)oxime, (1E)-', 'DU-23000', ""5-Methoxy-4'-(trifluoromethyl)valerophenone (E)-O-(2-aminoethyl)oxime"", 'CAS-54739-18-3', '(1E)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl)oxime', '(E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl) oxime', 'NCGC00018193-06', 'FVX', 'U-23000', 'FLUVOXAMINE [MI]', 'Prestwick2_000995', 'Prestwick3_000995', 'FLUVOXAMINE [VANDF]', 'Lopac0_000495', 'SCHEMBL33983', 'BSPBio_001089', 'FLUVOXAMINE [WHO-DD]', 'BIDD:GT0609', 'BPBio1_001199', '1-PENTANONE, 5-METHOXY-1-(4-(TRIFLUOROMETHYL)PHENYL)-, O-(2-AMINOETHYL)OXIME, (1E)-', 'HY-B0103', 'Tox21_110837', 'BDBM50028091', 'AKOS016003882', 'Tox21_110837_1', 'AC-1679', 'CCG-204586', 'CS-1840', 'DB00176', 'SDCCGSBI-0050479.P002', '(E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)-pentan-1-one O-(2-aminoethyl) oxime', 'NCGC00018193-04', 'NCGC00018193-05', 'NCGC00018193-07', 'NCGC00018193-08', 'NCGC00018193-11', 'NCGC00018193-21', 'NCGC00021870-04', 'NCGC00021870-05', '1ST10471', 'AS-15332', 'AB00514702', 'NS00076355', 'C07571', 'D07984', 'AB00513735_05', 'AB00513735_06', 'EN300-1709091', 'A830353', 'BRD-K53517854-050-03-2', 'Q27259474', ""(E)-5-Methoxy-4'-(trifluormethyl)valerophenon-O-(2-aminoethyl)oxim"", '(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine', '(E)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine', '(E)-5-(Methoxy-d3)-1-[4-(triflurormethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime', '2-(((E)-(5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)amino)oxy)ethan-1-amine', '2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine', 'O-(2-aminoethyl)-N-((1E)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)hydroxylamine', '61718-82-9', '5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone O-(2-aminoethyl)oxime', 'Fluvoxamine (maleate)', 'FLUVOXAMINE MALEATE', 'Luvox', 'Fevarin', 'Faverin', 'Luvox CR', 'DU23000', 'Fluvoxamine hydrogenmaleate', '54739-20-7', 'NSC-759602', '5LGN83G74V', '(Z)-but-2-enedioic acid;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine', '1-Pentanone, 5-methoxy-1-(4-(trifluoromethyl)phenyl)-, O-(2-aminoethyl)oxime, (E)-, (Z)-2-butenedioate (1:1)', 'Fluvoxaminemaleate', 'Floxyfral', '(E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl) oxime maleate', '(2Z)-but-2-enedioic acid; (E)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine', 'MK-264', '(E)-5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone-O-(2-aminoethyl)oxime maleate', 'Fluvoxamine maleate [USAN]', 'SMR000466268', 'SMR000653482', 'SR-01000075613', 'SME 3110', 'C15H21F3N2O2.C4H4O4', 'UNII-5LGN83G74V', 'Depromel', 'Fluvoxamine maleate [USAN:USP]', 'Luvox (TN)', 'NSC 309469', 'Fluvoxamine maleate, solid', ""5-Methoxy-4'-trifluoromethylvalerophenone (E)-O-2-aminoethyloxime monomaleate"", 'Fluvoxamine maleate- Bio-X', ""5-Methoxy-4'-(trifluoromethyl)valerophenone (E)-O-(2-aminoethyl)oxime, maleate (1:1)"", 'CHEMBL1409', 'SCHEMBL35225', 'MLS000028469', 'MLS000758271', 'MLS001076285', 'MLS001304717', 'MLS001401391', 'CHEBI:5139', 'DTXSID3042558', 'FLUVOXAMINE MALEATE [MI]', 'HY-B0103A', 'FLUVOXAMINE MALEATE [JAN]', 'Fluvoxamine maleate (JP17/USP)', 'HMS1571G11', 'HMS2098G11', 'HMS3261D11', 'HMS3412A13', 'HMS3676A13', 'HMS3715G11', 'HMS3884K11', 'Pharmakon1600-01505604', 'FLUVOXAMINE MALEATE [VANDF]', '(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine; but-2-enedioic acid', 'FLUVOXAMINE MALEATE [MART.]', 'SME-3110', 'Tox21_500495', 'FLUVOXAMINE MALEATE [USP-RS]', 'FLUVOXAMINE MALEATE [WHO-DD]', 'HB2138', 'MFCD00269809', 'NSC309469', 'NSC759602', 's1336', 'AKOS015961142', 'AC-9541', 'CCG-213494', 'CS-1839', 'NSC 759602', 'NSC-309469', 'FLUVOXAMINE MALEATE [ORANGE BOOK]', 'NCGC00093897-01', 'NCGC00093897-02', 'NCGC00261180-01', '(E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)-1-pentanone O-(2-aminoethyl)oxime (Z)-2-butenedioate (1:1)', 'AS-11790', 'BF164482', 'FLUVOXAMINE MALEATE [EP MONOGRAPH]', 'SMR000058449', 'FLUVOXAMINE MALEATE [USP MONOGRAPH]', 'EU-0100495', 'F0858', 'D00824', 'F 2802', 'EN300-1692902', 'A833394', 'SR-01000075613-1', 'SR-01000075613-3', 'SR-01000075613-4', 'SR-01000075613-6', 'Z2568647847', 'Fluvoxamine maleate, British Pharmacopoeia (BP) Reference Standard', 'Fluvoxamine maleate, European Pharmacopoeia (EP) Reference Standard', 'Fluvoxamine maleate, United States Pharmacopeia (USP) Reference Standard', '(E)-5-Methoxy-1-[4-(trifluoromethyl )phenyl]-1-pentanone-O-(2-aminoethyl)oxime maleate', '(E)-5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime Maleate', '5-Methoxy-1-(4-trifluoromethyl-phenyl)-pentan-1-one O-(2-amino-ethyl)-oxime maleate', 'Fluvoxamine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Fluvoxamine maleate, 1.0 mg/mL in methanol ((as free base)), certified reference material', 'Fluvoxamine Maleate, Pharmaceutical Secondary Standard; Certified Reference Material', '(Z)-2-butenedioic acid; 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine', '(Z)-but-2-enedioic acid; 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine', '1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-,O-(2-aminoethyl)oxime, (1E)-, (2Z)-2-butenedioate (1:1)', '2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine (2Z)-but-2-enedioate', ""5-METHOXY-4'-(TRIFLUOROMETHYL)VALEROPHENONE-(E)-O-(2-AMINOETHYL)OXIME MALEATE (1:1)"", 'DU-23000 (maleate)', 'fluvoxamine', 'Fluvoxamine (maleate)', '61718-82-9']"	318.155513	3.092080000000001	positive	mcebio	pluskal_mce_1D3_F10_id
FYNMINFUAIDIFL-UHFFFAOYSA-N	FYNMINFUAIDIFL	Cc1c(-c2cc(N3CCOCC3)c(OC3CCOCC3)nc2)cc(NC(=O)c2cc(C(F)(F)F)ccc2)cn1	Cc1c(-c2cc(N3CCOCC3)c(OC3CCOCC3)nc2)cc(NC(=O)c2cc(C(F)(F)F)ccc2)cn1	RAF709	"['RAF709', '1628838-42-5', 'RAF-709', 'N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide', ""N-(2-methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide"", ""N-{2-Methyl-5'-(Morpholin-4-Yl)-6'-[(Oxan-4-Yl)oxy][3,3'-Bipyridin]-5-Yl}-3-(Trifluoromethyl)benzamide"", 'CHEMBL3962812', 'SCHEMBL16035801', 'RAF709?', 'FYNMINFUAIDIFL-UHFFFAOYSA-N', 'BDBM202784', 'BCP19140', 'EX-A1298', 's8690', 'AKOS030632027', 'CCG-269969', 'CS-6074', 'AC-36142', 'BS-15948', 'HY-100510', 'C73133', 'US9242969, 131', '92J', ""N-(2-Methyl-5'-morpholino-6'-(tetrahydro-2H-pyran-4-yloxy)-3,3'-bipyridin-5-yl)-3-(trifluoromethyl)benzamide"", ""N-[2-methyl-5'-(morpholin-4-yl)-6'-(oxan-4-yloxy)-[3,3'-bipyridin]-5-yl]-3-(trifluoromethyl)benzamide"", 'J3.655.460F', 'A16842', 'RAF709', 'RAF709', '1628838-42-5']"	542.21409	3.3497400000000006	both	mcebio	pluskal_mce_1D3_F10_id
URKOMYMAXPYINW-UHFFFAOYSA-N	URKOMYMAXPYINW	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	quetiapine	['quetiapine', '111974-69-7', 'Seroquel', 'Quetiapine fumarate', 'Norsic', 'Co-Quetiapine', 'quetiapina', 'quetiapinum', 'BGL0JSY5SI', 'UNII-BGL0JSY5SI', 'Quetiapine extended release', '2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol', 'Quetiapine (INN)', 'NSC-758918', 'CHEBI:8707', 'DTXSID9023546', 'HSDB 7557', '2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol', 'Quetiapine-d4Hemifumarate', 'CHEMBL716', '2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol', 'Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-', 'DTXCID903546', 'ICI 204636', 'FK949E', 'NSC 758918', 'NCGC00095911-03', 'QUETIAPINE [INN]', '2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol', 'Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-', 'Quetiapine [INN:BAN]', '2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol', '2-{[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethyl]oxy}ethanol', '(E)-2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol', '2-(2-(4-DIBENZO(B,F)(1,4)THIAZEPIN-11-YLPIPERAZIN-1-YL)ETHOXY)ETHANOL', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', 'SMR000550491', 'Norsic (TN)', 'Seroquel (Fumarate)', 'CAS-111974-69-7', 'SR-01000759335', 'ZM-204636', 'Ketipinor', 'Quetiapin', 'QUETIAPINE [MI]', 'QUETIAPINE [HSDB]', 'QUETIAPINE [VANDF]', 'GTPL50', 'SCHEMBL7932', 'QUETIAPINE [WHO-DD]', 'MLS001165710', 'MLS001195658', 'BIDD:GT0279', 'SPECTRUM1505187', 'URKOMYMAXPYINW-UHFFFAOYSA-', 'N05AH04', 'HMS2093K06', 'HMS2231O11', 'HMS3372B05', 'HMS3744E21', 'HMS3886C22', 'Pharmakon1600-01505187', 'BCP23508', 'Tox21_111537', 'BDBM50095890', 'ICI204636', 'MFCD00866699', 'NSC758918', 'NSC801189', 's5741', '11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepine', 'AKOS003588973', 'Tox21_111537_1', 'CCG-213347', 'CS-1171', 'DB01224', 'NSC-801189', 'MRF-0000010', 'NCGC00095911-01', 'NCGC00095911-04', 'NCGC00095911-06', 'AS-35258', 'HY-14544', 'SBI-0206776.P001', 'FT-0658790', 'NS00010395', 'C07397', 'D08456', 'EN300-708802', 'AB00640033-09', 'AB00640033-10', 'AB00640033_11', 'AB00640033_12', 'A802457', 'L001200', 'Q408535', 'SR-01000759335-5', 'SR-01000759335-7', 'BRD-K68867920-001-05-2', '2-(2-(4-dibenzo[b,f]-[1,4]thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-dibenzo[b,f][1,4] thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethan-1-ol', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', 'InChI=1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2', '2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol', '2-{2-[4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethoxy}ethanol', 'BBL029071', 'STL373578', '111974-72-2', 'Quetiapine (hemifumarate)', 'Quetiapine hemifumarate', 'Seroquel XR', 'ICI-204636', 'ICI 204,636', 'Quetiapine fumarate [USAN]', 'ZD5077', 'Utapine', 'ZM 204636', 'ZM 204,636', 'Quetiapine (as fumarate)', 'UNII-2S3PL1B6UJ', 'Quetiapine hemifumarate salt', '2S3PL1B6UJ', 'Quetiapine fumarate (Seroquel)', 'FK947E', 'DTXSID3044201', 'FK-947E', '2-(2-(4-Dibenzo(b,f)(1,4)thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol', 'Seroquel (TN)', 'ZD-5077', 'Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-, (E)-2-butenedioate (2:1) (salt)', 'CHEBI:8708', '(2E)-but-2-enedioic acid; bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol)', '2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt)', '111974-72-2 (hemifumarate)', '(C21-H25-N3-O2-S)2.C4-H4-O4', 'MFCD03423782', 'Quetiapine Fumarate salt', 'Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (2E)-2-butenedioate (2:1)', 'D00458', '2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol hemifumarate', 'SCHEMBL122596', 'SCHEMBL390694', 'CHEMBL3188993', 'DTXCID1024201', 'Quetiapine for system suitability', 'QUETIAPINE FUMARATE [JAN]', 'Quetiapine fumarate (JP17/USP)', 'HMS2089G04', 'HMS3713M10', 'HMS3884A10', 'QUETIAPINE FUMARATE [VANDF]', 'BCP04154', 'QUETIAPINE FUMARATE [MART.]', 'QUETIAPINE HEMIFUMARATE [MI]', 'Tox21_302366', 'HB1803', 'QUETIAPINE FUMARATE [USP-RS]', 'QUETIAPINE FUMARATE [WHO-DD]', 's1763', '2C21H25N3O2S.C4H4O4', 'AKOS015855887', 'AC-4236', 'CCG-220464', 'KS-1099', 'C21H25N3O2S.0.5C4H4O4', 'NCGC00255945-01', 'QUETIAPINE FUMARATE [ORANGE BOOK]', 'AS-12050', 'LS-66641', 'QUETIAPINE FUMARATE [EP MONOGRAPH]', 'QUETIAPINE FUMARATE [USP MONOGRAPH]', 'CAS-111974-72-2', 'SW220283-1', 'Quetiapine hemifumarate salt, >=98% (HPLC)', 'EN300-126734', 'J-002679', 'Q-201653', 'Q27108136', 'Z1590779304', 'Quetiapine Fumarate 1.0 mg/ml in Methanol (as free base)', 'Quetiapine fumarate, European Pharmacopoeia (EP) Reference Standard', '2-[2-(4-Dibenzo[b,f][1,4]thiazepin- 11-yl-1-piperazinyl)ethoxy]ethanol hemifumarate', 'bis(2-(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethan-1-ol) fumarate', 'Quetiapine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Quetiapine Fumarate, Pharmaceutical Secondary Standard; Certified Reference Material', '2-(2-(4-DIBENZO(B,F)(1,4)THIAZEPIN-11-YL-1-PIPERAZINYL)ETHOXY)ETHANOL FUMARATE (2:1)', '2-[2-(4-dibenzo [b,f ] [1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol fumarate (2:1) (salt)', 'bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol); but-2-enedioic acid', 'ETHANOL, 2-(2-(4-DIBENZO(B,F)(1,4)THIAZEPIN-11-YL-1-PIPERAZINYL)ETHOXY)-, (E)-2-BUTENEDIOATE (2:1)', 'Quetiapine fumarate, United States Pharmacopeia (USP) Reference Standard, monograph mol wt. 883.09 ((C21H25N3O2S)2 ?? C4H4O4)', 'quetiapine', 'Quetiapine (hemifumarate)', '111974-72-2']	383.166748	2.2046600000000005	positive	mcebio	pluskal_mce_1D3_F10_id
WHTVZRBIWZFKQO-UHFFFAOYSA-N	WHTVZRBIWZFKQO	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	chloroquine	"['chloroquine', '54-05-7', 'Aralen', 'Chlorochin', 'Chloraquine', 'Artrichin', 'Chloroquina', 'Chloroquinium', 'Capquin', 'Reumachlor', 'Chemochin', 'Chlorquin', 'Clorochina', 'Malaquin', 'Bemaco', 'Arthrochin', 'Bemasulph', 'Chingamin', 'Cidanchin', 'Cocartrit', 'Dichinalex', 'Gontochin', 'Pfizerquine', 'Quinachlor', 'Quinercyl', 'Quinoscan', 'Tresochin', 'Benaquin', 'Bipiquin', 'Elestol', 'Heliopar', 'Iroquine', 'Klorokin', 'Lapaquin', 'Malaren', 'Mesylith', 'Neochin', 'Quinilon', 'Roquine', 'Sanoquin', 'Silbesan', 'Siragan', 'Solprina', 'Sopaquin', 'Trochin', 'Amokin', 'Imagon', 'Nivaquine B', 'Bemaphate', 'Resoquine', 'Malarex', 'Chloroquinum', 'Cloroquina', 'Ronaquine', 'Nivaquine', 'Chlorochine', 'Chlorochinum', 'Quinagamine', 'Khingamin', 'N4-(7-chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine', 'Avlochlor', 'Nivachine', 'Quinagamin', 'Quingamine', 'Resochen', 'Resoquina', 'Reumaquin', 'WIN 244', 'Delagil', 'ST 21 (pharmaceutical)', '1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-', 'RP 3377', 'Chloroquinum [INN-Latin]', 'Cloroquina [INN-Spanish]', 'W 7618', '(+-)-Chloroquine', 'CCRIS 3439', 'CHEBI:3638', 'HSDB 3029', '7-Chloro-4-((4-(diethylamino)-1-methylbutyl)amino)quinoline', 'N4-(7-Chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine', '{4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine', 'EINECS 200-191-2', 'UNII-886U3H6UFF', 'Chloroin', 'Miniquine', 'Rivoquine', 'Tanakene', 'Arolen', 'NSC 187208', 'NSC-187208', 'BRN 0482809', '886U3H6UFF', 'Gontochin phosphate', 'CHEMBL76', '4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine', 'SN 6718', 'Chloroquine [USP:INN:BAN]', 'Ipsen 225', 'N(sup 4)-(7-Chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-1,4-pentanediamine', 'CQ', 'DTXSID2040446', '7-Chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]quinoline', 'Quinoline, 7-chloro-4-((4-(diethylamino)-1-methylbutyl)amino)-', '1,4-Pentanediamine, N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-', 'MFCD00024009', 'NSC187208', 'SN 7618', 'Chloroquine (VAN)', 'Clorochina [DCIT]', 'N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine', 'Chloroquinum (INN-Latin)', 'Cloroquina (INN-Spanish)', '3377 RP', '1,4-Pentanediamine, N(sup 4)-(7-chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-', 'CHLOROQUINE (MART.)', 'CHLOROQUINE [MART.]', 'Chloroquine (USP:INN:BAN)', '1246815-14-4', '3377 RP opalate', 'Chloroquin', 'CHLOROQUINE (USP IMPURITY)', 'CHLOROQUINE [USP IMPURITY]', 'CHLOROQUINE (USP MONOGRAPH)', 'CHLOROQUINE [USP MONOGRAPH]', 'Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-', 'N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine', 'ST 21', '1,4-PENTANEDIAMINE, N(SUP 4)-(7-CHLORO-4-QUINOLINYL)-N(SUP 1),N (SUP 1)-DIETHYL-', 'NSC14050', 'Chloroquine (USP/INN)', 'Malaquin (*Diphosphate*)', 'Cloroquine', 'Chloroquine, 17', 'Arechin (Salt/Mix)', 'Delagil (Salt/Mix)', 'Tanakan (Salt/Mix)', 'RP-3377', 'Bemaphate (Salt/Mix)', 'Resoquine (Salt/Mix)', 'Spectrum_000132', 'Chloroquine + Proveblue', 'CHLOROQUINE [MI]', 'Prestwick0_000548', 'Prestwick1_000548', 'Prestwick2_000548', 'Prestwick3_000548', 'Spectrum2_000127', 'Spectrum3_000341', 'Spectrum4_000279', 'Spectrum5_000707', 'CHLOROQUINE [INN]', '(.+/-.)-Chloroquine', 'CHLOROQUINE [HSDB]', 'Epitope ID:131785', 'MolMap_000009', 'CHLOROQUINE [VANDF]', 'SCHEMBL8933', 'Lopac0_000296', 'BSPBio_000595', 'BSPBio_002001', 'CHLOROQUINE [WHO-DD]', 'KBioGR_000778', 'KBioSS_000592', 'DivK1c_000404', 'CU-01000012392-2', 'SPBio_000174', 'SPBio_002516', 'GNF-Pf-4216', 'BPBio1_000655', 'GTPL5535', 'DTXCID0020446', 'BDBM22985', 'KBio1_000404', 'KBio2_000592', 'KBio2_003160', 'KBio2_005728', 'KBio3_001221', 'P01BA01', 'NINDS_000404', 'HMS2090O03', 'N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine', 'HY-17589A', 's6999', 'AKOS015935106', 'CCG-204391', 'CS-W004760', 'DB00608', 'KH-0005', 'SB73098', 'SDCCGSBI-0050284.P005', 'IDI1_000404', 'SMP2_000034', 'NCGC00015256-02', 'NCGC00015256-03', 'NCGC00015256-04', 'NCGC00015256-05', 'NCGC00015256-06', 'NCGC00015256-07', 'NCGC00015256-08', 'NCGC00015256-09', 'NCGC00015256-10', 'NCGC00015256-13', 'NCGC00015256-17', 'NCGC00015256-28', 'NCGC00162120-01', 'NCI60_000894', 'SY086904', 'WLN: T66 BNJ EMY1&3N2&2 IG', 'SBI-0050284.P004', 'AB00053436', 'C3730', 'CS-0021871', 'FT-0623612', 'NS00001540', 'C07625', 'D02366', 'EN300-120683', 'MLS-0466768.0001', 'AB00053436-05', 'AB00053436_06', 'AB00053436_07', '1, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-', 'Q422438', 'BRD-A91699651-065-01-1', 'BRD-A91699651-316-06-7', '(7-Chloro-4-(4-diethylamino-1-methylbutylamino)-quinoline', 'n(sup4)-(7-chloro-4-quinolinyl)-n(sup1),4-pentanediamine', ""N'-(7-chloroquinolin-4-yl)-N,N-diethylpentane-1,4-diamine"", 'Quinoline, 7-chloro-4-(4-diethylamino-1-methyl-butylamino)-', '7-CHLORO-N-[5-(DIETHYLAMINO)PENTAN-2-YL]QUINOLIN-4-AMINE', 'N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine', 'N(sup4)-(7-chloro-4-quinolinyl)-N(sup1),N(sup1)-diethyl-1,4-pentanediamine', '117399-83-4', 'Avloclor', 'Tanakan', 'Chloroquine-[d4]', '4,7-Dichloroquine', 'Chloroquine; Chloroquine Sulphate; 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine', 'chloroquine', 'Chloroquine', '54-05-7']"	319.181526	4.001570000000003	positive	mcebio	pluskal_mce_1D3_F10_id
KXGVEGMKQFWNSR-LLQZFEROSA-N	KXGVEGMKQFWNSR	CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	DEOXYCHOLIC ACID	['DEOXYCHOLIC ACID', '83-44-3', 'deoxycholate', 'Desoxycholic acid', 'Cholerebic', 'Cholorebic', 'Choleic acid', 'Degalol', 'Deoxycholatic acid', 'Droxolan', 'Pyrochol', 'Septochol', 'Desoxycholsaeure', '7alpha-Deoxycholic acid', '3alpha,12alpha-Dihydroxy-5beta-cholanic acid', 'Cholic acid, deoxy-', 'Dihydroxycholanoic acid', '7-Deoxycholic acid', 'ATX-101', 'Deoxy cholic acid', '3,12-Dihydroxycholanic acid', '(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid', 'Kybella', '5-beta-Deoxycholic acid', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid', 'Desoxycholic acid [NF]', 'Desoxycholsaeure [German]', 'NSC 8797', 'NSC-8797', 'UNII-005990WHZZ', 'CCRIS 1627', 'DWJ211', 'HSDB 293', 'CHEBI:28834', 'DWJ-211', 'NSC8797', '005990WHZZ', 'EINECS 201-478-5', 'ATX-101 (DEOXYCHOLIC ACID)', 'MFCD00003673', '(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '7.alpha.-Deoxycholic acid', '3-alpha,12-alpha-Dihydroxy-5-beta-cholanoic acid', '3-alpha,12-alpha-Dihydroxycholansaeure', 'BRN 3219882', '5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-', '3.alpha.,12.alpha.-Dihydroxycholanic acid', 'Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta,12alpha)-', 'DTXSID0042662', '3,12-Dihydroxycholan-24-oic acid, (3alpha,5beta,12alpha)-', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-', '3-alpha,12-alpha-Dihydroxycholansaeure [German]', '17-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol', '4-10-00-01608 (Beilstein Handbook Reference)', 'l7-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol', '3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid', '5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)-', 'Desoxycholsaure', 'DEOXYCHOLIC ACID (II)', 'DEOXYCHOLIC ACID [II]', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanic acid', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanoic acid', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid', 'DEOXYCHOLIC ACID (USP-RS)', 'DEOXYCHOLIC ACID [USP-RS]', '17.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3.alpha.,12.alpha.-diol', 'DEOXYCHOLIC ACID (EP IMPURITY)', 'DEOXYCHOLIC ACID [EP IMPURITY]', 'DEOXYCHOLIC ACID (USP MONOGRAPH)', 'DEOXYCHOLIC ACID [USP MONOGRAPH]', 'ATX 101', 'DXC', 'SMR000112166', 'URSODEOXYCHOLIC ACID IMPURITY E (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY E [EP IMPURITY]', 'Cholanoic Acid;Desoxycholic acid', 'Deoxycholatate', 'de-oxycholate', 'deoxy-Cholate', 'Deoxycholic acid [USAN:INN]', 'deoxycholic-acid', 'ATX101', '5b-Deoxycholate', '3alpha', '7-Deoxycholate', '3alpha,12alpha-Dihydroxycholanic acid', 'acido desoxicolico', 'Deoxycholic Acidc', 'deoxy-Cholic acid', 'acide desoxycholique', 'acidum deoxycholicum', '(4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta(a)phenanthren-17-yl)Pentanoic Acid', 'Kybella (TN)', '5b-Deoxycholic acid', '7-Desoxycholic acid', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-', '1e3v', 'Deoxycholic acid [INN]', 'Spectrum5_002007', 'bmse000833', 'SCHEMBL4300', 'Deoxycholic acid (NF/INN)', 'BIDD:PXR0198', 'GTPL610', 'MLS001066423', 'MLS001306460', 'DEOXYCHOLIC ACID [MI]', 'CHEMBL406393', 'DEOXYCHOLIC ACID [HSDB]', 'DEOXYCHOLIC ACID [INCI]', 'DEOXYCHOLIC ACID [USAN]', 'DESOXYCHOLIC ACID [FCC]', '5b-Cholanic acid-3a,12a-diol', 'DTXCID8022662', 'D11AX24', 'DESOXYCHOLIC ACID [VANDF]', 'DEOXYCHOLIC ACID [WHO-DD]', 'HMS2270H22', 'HY-N0593', 'Deoxycholic acid, >=98% (HPLC)', 'BDBM50375599', 'Deoxycholic acid, >=99.0% (T)', 'LMST04010040', 's4689', 'AKOS005622617', 'DEOXYCHOLIC ACID [ORANGE BOOK]', 'CCG-268565', 'CS-7613', 'DB03619', 'AS-13233', 'BP-13275', 'NCI60_041946', '3-.alpha.,12-.alpha.-Dihydroxycholansaeure', 'Deoxycholic acid, BioXtra, >=98% (HPLC)', 'NS00014820', '3alpha,12alpha-Dihydroxy-5beta-cholanoic acid', 'C04483', 'D10781', 'D85117', 'EN300-108204', 'Q425680', 'SR-01000765601', '5.beta.-Cholan-24-oic acid,12.alpha.-dihydroxy-', 'SR-01000765601-2', '3I+/-,12I+/--Dihydroxy-5I(2)-cholansA currencyure', '(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-oic Acid', 'Z1416203075', 'Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta, 12alpha)-', '5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy-', '3,12-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,12.alpha.)- #', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid (Deoxycholic Acid)', 'Cholan-24-oic acid,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-', 'Deoxycholic acid, 500 mug/mL in methanol, certified reference material', '(3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid', '17-BETA-(1-METHYL-3-CARBOXYPROPYL)-ETIOCHOLANE-3-ALPHA, 12-ALPHA-DIOL', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3-.alpha., 5-.beta.,12-.alpha.)-', 'Deoxycholic Acid (Desoxycholic Acid), United States Pharmacopeia (USP) Reference Standard', 'l7-.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3-.alpha.,12-.alpha.-diol', '(4R)-4-((3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', 'BBL013877', 'STK801948', 'Cholanoic Acid; Desoxycholic acid', 'DEOXYCHOLIC ACID', 'Deoxycholic acid', '83-44-3']	392.29266	4.477900000000005	negative	mcebio	pluskal_mce_1D3_F10_id
MVYUVUOSXNYQLL-UHFFFAOYSA-N	MVYUVUOSXNYQLL	Nc1ncnc(N)c1NC=O	Nc1ncnc(N)c1NC=O	5122-36-1	['5122-36-1', 'FAPy-adenine', 'N-(4,6-diaminopyrimidin-5-yl)formamide', 'Fapyade', '4,6-Diamino-5-formamidopyrimidine', 'FAPy', 'Formamide, N-(4,6-diamino-5-pyrimidinyl)-', '4,6-Diamino-5-N-formamidopyrimidine', '4,6-Diamino-5-(formylamino)-pyrimidine', '4,6-Diamino-5-(formylamino)pyrimidine', 'N-(4,6-Diamino-5-pyrimidinyl)formamide', '4,6-Diamino-5-pyrimidinylformamide', 'SCHEMBL435598', 'CHEBI:27983', 'DTXSID20199228', 'MVYUVUOSXNYQLL-UHFFFAOYSA-N', '4,6-Diamino-5-pyrimidinylformamide #', 'AKOS006271503', 'SB57660', 'MS-22866', 'N-(4,6-diamino-5-pyrimidinyl)-Formamide', 'HY-113303', 'CS-0059551', 'C06502', 'C15896', 'Q27103440', 'FapyA', 'FT-0693369', '5122-36-1', 'FAPy-adenine', '5122-36-1']	153.06506	-1.932530000000001	positive	mcebio	pluskal_mce_1D3_F10_id
HVDMIAFOVVMNJF-UHFFFAOYSA-N	HVDMIAFOVVMNJF	C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1	C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1	MS117	['MS117', 'CHEMBL4463793', 'N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide', 'BDBM50511923', 'MS-24295', 'HY-133740', 'CS-0130228', 'G17557', 'N-[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide', '2702280-86-0', 'MS117', 'MS117', None]	298.179361	1.3813599999999997	positive	mcebio	pluskal_mce_1D3_F11_id
PXVQMUATEFMGFD-LBPRGKRZSA-N	PXVQMUATEFMGFD	CN1CCCC1COC(=O)c1ccccc1	CN1CCC[C@H]1COC(=O)c1ccccc1	(S)-UFR2709	['(S)-UFR2709', '1431628-22-6', 'Benzoic acid [(2S)-1-methylpyrrolidine-2-yl]methyl ester', 'CHEMBL2381568', '[(2S)-1-methylpyrrolidin-2-yl]methyl benzoate', '(S)-(1-Methylpyrrolidin-2-yl)methyl benzoate', 'BDBM50433572', 'AKOS040756798', 'HY-137231A', 'CS-0137266', '(2S)?-1-?Methyl-?2-?pyrrolidinemethanol 2-?Benzoate', '(S)-UFR2709 (hydrochloride)', '(S)-UFR2709 hydrochloride', 'HY-137231B', 'MS-23604', 'CS-0137267', '(S)-UFR2709', '(S)-UFR2709 (hydrochloride)', None]	219.125929	1.88289	positive	mcebio	pluskal_mce_1D3_F11_id
XUHLIQGRKRUKPH-ITZCMCNPSA-N	XUHLIQGRKRUKPH	C=CC[S+]([O-])CC(N)C(=O)O	C=CC[S+]([O-])C[C@H](N)C(=O)O	Alliin	['Alliin', '17795-26-5', '556-27-4', '3-(Allylsulphinyl)-L-alanine', '3-(allylsulfinyl)-l-alanin', '(+/-)-Alliin', 'L(+/-)-ALLIIN', '(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid', '(R)-3-((S)-Allylsulfinyl)-2-aminopropanoic acid', 'S-Allyl-L-cysteine sulfoxide', 'L-Alliin', '(2R)-3-(Allylsulfinyl)-2-aminopropanoic acid', '( inverted exclamation markA)-Alliin', 'ACSO', '(+/-)-L-Alliin', '3-[(S)-2-propenylsulfinyl]-L-alanine', 'L-Alanine, 3-[(S)-2-propenylsulfinyl]-', '(2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid', 'EINECS 241-773-6', 'L(+)Alliin', '(2R)-3-allylsulfinyl-2-amino-propanoic acid', 'S-allyl-l-cysteine sulphoxide', 'SCHEMBL118140', 'SPECTRUM1505190', 'CHEMBL464166', 'CHEBI:182413', 'DTXSID601309766', 'AKOS015854117', 'AKOS015897545', 'CCG-214373', '(+/-)-L-Alliin, >=90% (HPLC)', 'DB-251930', 'HY-126085', 'CS-0090416', 'NS00044110', '(2R)-3-(Allylsulfinyl)-2-aminopropanoicacid', 'C08265', 'G12416', '(2R)-2-amino-3-prop-2-enylsulinylpropanoic acid', 'SR-05000002411', 'J-011338', 'Q-100640', 'SR-05000002411-1', 'CHEBI:2596', 'S-Allyl-L-cysteine S-oxide', 'MFCD28978375', 'FT-0653863', '(±)-Alliin', '(±)-L-Alliin', 'Alliin', '(±)-Alliin', '17795-26-5']	177.045964	-0.6669999999999991	both	mcebio	pluskal_mce_1D3_F11_id
FBOUYBDGKBSUES-VXKWHMMOSA-N	FBOUYBDGKBSUES	O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1	O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1	Solifenacin	['Solifenacin', '242478-37-1', 'Soliten', '(+)-Solifenacin', 'UNII-A8910SQJ1U', 'Solifenacin (INN)', 'A8910SQJ1U', 'YM-905', 'NSC-759144', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'DTXSID3048289', 'YM 905', 'NSC 759144', 'SOLIFENACIN [INN]', '(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate', 'Solifenacin [INN:BAN]', '(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate', 'CHEMBL1200803', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,1-azabicyclo(2.2.2)oct-3-yl ester, (R-(R*,S*))-', 'YM905 (free base)', 'NCGC00168778-01', 'solifenacine', 'solifenacinum', 'Solifenacina', '((8r)-1-azabicyclo(2.2.2)octan-8-yl) (1s)-1-phenyl-3,4-dihydro-1h-isoQUINOLINE-2-carboxylate', '[(8R)-1-azabicyclo[2.2.2]octan-8-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'solifenacin-succinate', 'SOLIFENACIN [MI]', 'SOLIFENACIN [VANDF]', 'CHEMBL1734', 'SOLIFENACIN [WHO-DD]', 'SCHEMBL188493', 'GTPL7483', 'SCHEMBL9971260', 'DTXCID8028264', 'G04BD08', 'CHEBI:135530', 'FBOUYBDGKBSUES-VXKWHMMOSA-N', 'HMS3886O15', 'HY-A0034', 'BDBM50344284', 'BDBM50370682', 's5238', 'AKOS015896445', 'CCG-268199', 'CS-8096', 'DB01591', 'NCGC00168778-06', 'NS00098872', 'D08522', 'D95831', 'AB01565949_02', 'EN300-20176688', 'EN300-20343692', '(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate', '[(3r)-1-azabicyclo[2.2.2]octan-3-yl](1s)-1-phenyl-3,4-dihydro-1hisoquinoline-2-carboxylate', '1172613-99-8', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,(3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-', 'Solifenacin succinate', 'DB-001095', 'A16947', '((8R)-1-azabicyclo(2.2.2)octan-8-yl)(1S)-1-phenyl-3,4-dihydro-1h-isoquinoline-2-carboxylate', 'Solifenacin', 'Solifenacin', '242478-37-1']	362.199428	3.700770000000003	positive	mcebio	pluskal_mce_1D3_F11_id
FBOZXECLQNJBKD-ZDUSSCGKSA-N	FBOZXECLQNJBKD	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	methotrexate	['methotrexate', '59-05-2', 'Amethopterin', 'Rheumatrex', 'Methylaminopterin', 'Metatrexan', 'Hdmtx', 'Abitrexate', 'Trexall', 'Mexate', 'Ledertrexate', 'Methylaminopterinum', 'Methotrexatum', 'Antifolan', '(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid', 'MTX', '4-Amino-10-methylfolic acid', 'Amethopterine', 'Metotrexato', 'Emtexate', 'Maxtrex', 'Rasuvo', 'Methotrexate hydrate', 'A-Methopterin', 'L-Amethopterin', 'A-Methpterin', 'Amethopterin L-', 'Folex-Pfs', 'Methotrexat-Ebewe', 'NSC-740', 'Methotrexate, L-', 'N-Bismethylpteroylglutamic acid', 'Farmitrexat', 'Medsatrexate', 'Methoblastin', 'Methotextrate', 'Methotrexat', 'Metotressato', 'Brimexate', 'Emthexat', 'Emthexate', 'Fauldexato', 'Lantarel', 'Lumexon', 'Metrotex', 'Novatrex', 'Otrexup', 'Tremetex', 'Trexeron', 'Trixilem', 'Texate', 'Metex', 'Mexate-Aq', 'NCI-C04671', 'CL-14377', 'Folex', '133073-73-1', 'Methotrexate Lpf', 'CCRIS 1109', 'Nordimet', 'Xatmep', 'EMT 25,299', '4-Aminomethylpteroylglutamic acid', 'HSDB 3123', 'NSC 740', 'CL 14377', 'UNII-YL5FZ2Y5U1', 'Methotrexatum [INN-Latin]', 'Metotrexato [INN-Spanish]', 'EINECS 200-413-8', 'YL5FZ2Y5U1', 'R 9985', 'JYLAMVO', 'REDITREX', 'NSC740', 'DTXSID4020822', 'CHEBI:44185', 'AI3-25299', 'TCMDC-125858', 'X 133', '4-Amino-N(sup 10)-methylpteroylglutamic acid', 'ADX-2191', 'MPI-2505', 'WR-19039', 'CHEMBL34259', 'DTXCID80822', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid', 'R-9985', 'Kyselina 4-amino-N(sup 10)-methylpteroylglutamova', 'N-(p-(((2,4-Diamino-6-pteridyl)methyl)methylamino)benzoyl)glutamic acid', 'L-(+)-N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)glutamic acid', 'N-(4-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamicacid', 'N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid', 'N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-(+)-glutamic acid', 'N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid', 'CL14377', 'Methotrexate [USAN:USP:INN:BAN:JAN]', 'NCGC00025060-04', '4-amino-N(10)-methylpteroylglutamic acid', 'MFCD00150847', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova', 'METHOTREXATE (IARC)', 'METHOTREXATE [IARC]', 'Methotrexatum (INN-Latin)', 'Metotrexato (INN-Spanish)', '(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid', 'Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-', 'METHOTREXATE (MART.)', 'METHOTREXATE [MART.]', 'METHOTREXATE (USP-RS)', 'METHOTREXATE [USP-RS]', 'Metotressato [DCIT]', 'Methotrexate, d-', 'METHOTREXATE (EP MONOGRAPH)', 'METHOTREXATE (USP IMPURITY)', 'METHOTREXATE [EP MONOGRAPH]', 'METHOTREXATE [USP IMPURITY]', 'METHOTREXATE (USP MONOGRAPH)', 'METHOTREXATE [USP MONOGRAPH]', 'MLS001401431', '[3H]methotrexate', 'Methotrexate (hydrate)', 'Methotrexate (USAN:USP:INN:BAN:JAN)', 'SMR000112001', '[3H]-methotrexate', 'folic acid antagonist', '4-Amino-10-methylfolic acid hydrate', 'SR-01000075682', 'SMR000449324', 'TCMDC-125488', 'Metolate', 'Antifolan hydrate', 'Intradose-MTX', 'MTX hydrate', '1dhi', '1dhj', '2drc', '4ocx', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid', 'CAS-59-05-2', 'Prestwick_322', 'Otrexup (TN)', 'Xatmep (TN)', 'L-METHOTREXATE', 'WR19039', 'OTREXUP PFS', 'Kyselina 4-amino-N(sup 10)-methylpteroylglutamova [Czech]', 'Methylaminopterin; MTX', 'DL-Amethopterin hydrate', 'Spectrum_001836', 'Tocris-1230', '4kn0', 'Methylaminopterin hydrate', 'Prestwick0_000135', 'Prestwick1_000135', 'Prestwick2_000135', 'Spectrum2_001077', 'Spectrum3_000497', 'Spectrum4_000616', 'Spectrum5_000958', 'Abitrexate (Methotrexate)', 'METHOTREXATE [MI]', 'METHOTREXATE [INN]', 'METHOTREXATE [JAN]', 'METHOTREXATE [HSDB]', 'METHOTREXATE [INCI]', 'METHOTREXATE [USAN]', 'NCIMech_000767', 'SCHEMBL3711', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova [Czech]', 'METHOTREXATE [VANDF]', 'BIDD:PXR0175', 'Lopac0_000020', 'KBioGR_001172', 'KBioSS_002341', 'Methotrexate Methylaminopterin', 'MLS000049968', 'MLS002154208', 'DivK1c_000114', 'METHOTREXATE [WHO-DD]', 'METHOTREXATE [WHO-IP]', 'SPBio_001094', 'SPBio_002149', 'Amethopterin (hydrate); CL14377 (hydrate); WR19039 (hydrate)', 'AMY235', 'cid_126941', 'cid_165528', 'GTPL4674', 'GTPL4815', 'SCHEMBL12421860', 'SCHEMBL23111732', 'BDBM18050', 'BDBM66082', 'HMS500F16', 'KBio1_000114', 'KBio2_002338', 'KBio2_004906', 'KBio2_007474', 'KBio3_001493', 'Methotrexate (JP17/USP/INN)', 'L01BA01', 'L04AX03', 'FBOZXECLQNJBKD-ZDUSSCGKSA-N', 'g301', 'NINDS_000114', 'Bio1_000486', 'Bio1_000975', 'Bio1_001464', 'HMS1568K12', 'HMS2095K12', 'HMS2233O18', 'HMS3260C21', 'HMS3414L09', 'HMS3678L07', 'HMS3712K12', 'METHOTREXATE [ORANGE BOOK]', 'APC-2002', 'BCP13701', 'GLUTAMIC ACID, N-(P-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-, L-(+)-', 'MPI-5004', 'Tox21_110944', 'Tox21_300269', 'Tox21_500020', 'CCG-35800', 'EMT-25299', 'METHOTREXATUM [WHO-IP LATIN]', 'MFCD00064370', 's1210', '(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid', 'AKOS016340329', 'Tox21_110944_1', 'CS-1732', 'DB00563', 'KS-5093', 'LP00020', 'SDCCGSBI-0050009.P003', 'IDI1_000114', 'SMP2_000020', '(methyl)amino)benzamido)pentanedioic acid', 'NCGC00025060-01', 'NCGC00025060-02', 'NCGC00025060-03', 'NCGC00025060-05', 'NCGC00025060-06', 'NCGC00025060-07', 'NCGC00025060-08', 'NCGC00025060-09', 'NCGC00025060-10', 'NCGC00025060-11', 'NCGC00025060-12', 'NCGC00025060-13', 'NCGC00025060-15', 'NCGC00025060-16', 'NCGC00254216-01', 'NCGC00260705-01', 'HY-14519', 'EU-0100020', 'G-301', 'NS00098764', 'SW198601-3', 'Methotrexate 1.0 mg/ml in Dimethyl Sulfoxide', 'C01937', 'D00142', 'EN300-119523', 'DL-4-Amino-N10-methylpteroylglutamic acid hydrate', 'Q422232', 'SR-01000597411', 'W-60383', '(S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)', 'Q-201366', 'SR-01000075682-1', 'SR-01000075682-2', 'SR-01000075682-6', 'SR-01000597411-1', 'W-105347', 'BRD-K59456551-001-09-3', 'BRD-K59456551-001-11-9', 'Methotrexate (1.0mg/mL in Methanol with 0.1N NaOH)', 'WLN: T66 BN DN GN JNJ CZ EZ H1N1&R DVMYVQ2VQ', 'Z1521553982', '4-AMINO-4-DEOXY-N(SUP 10)-METHYLPTEROYLGLUTAMATE', 'N,N,N,N-ETHYLENEDIAMINETETRA(METHYLENEPHOSPHONICACID)', 'Methotrexate, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate, United States Pharmacopeia (USP) Reference Standard', 'Glutamic acid,4-diamino-6-pteridinyl)methyl] methylamino]benzoyl]-, L-(+)-', 'L-Glutamic acid,4-diamino-6-pteridinyl)methyl]- methylamino]benzoyl]-', '(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)-(methyl)amino)benzamido)pentanedioic acid', 'GLUTAMIC ACID, N-(P-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-,L', 'L-Glutamic acid,N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-,hydrate(9ci)', 'Methotrexate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate, Pharmaceutical Secondary Standard; Certified Reference Material', 'N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid', 'N-[4-[[(2,4-Diamino-6-pteridinyl)methyl] methylamino]benzoyl]-L-glutamic acid', '(2S)-2-((4-(((2,4-DIAMINOPTERIDIN-6-YL)METHYL)(METHYL)AMINO)BENZOYL)AMINO)PENTANEDIOIC ACID', '(2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid;hydrate', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid;hydrate', '(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid;hydrate', '102613-64-9', 'Methotrexate - Abitrexate', 'L(+)-Amethopterin hydrate', 'Methotrexate hydrate (1:x)', 'ACT03341', 'STL535338', 'A10021', 'Amethopterin; CL14377; WR19039', 'methotrexate', 'Methotrexate', '59-05-2']	454.171316	-1.4112699999999951	both	mcebio	pluskal_mce_1D3_F11_id
KYWSCMDFVARMPN-MSSMMRRTSA-N	KYWSCMDFVARMPN	CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	Saikosaponin A	['Saikosaponin A', '20736-09-8', '09O6CAG7JV', 'CHEBI:8996', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-', 'beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-', 'UNII-09O6CAG7JV', 'SCHEMBL179964', 'CHEMBL3542194', 'DTXSID00942951', 'KYWSCMDFVARMPN-MSSMMRRTSA-N', 'HMS3886G06', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[hydroxy-(hydroxymethyl)-hexamethyl-[?]yl]oxy-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', 'HY-N0246', 's5466', 'AKOS015896720', 'saikosaponin a from bupleurum falcatnum', 'CCG-270464', '1ST40073', 'MS-31419', 'CS-0008277', 'C08975', 'Q-100257', 'Q7499688', '16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-3-O-hexopyranosylhexopyranoside', '.BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.,16.BETA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL 6-DEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL-', 'MFCD26960930', 'Saikosaponin A', 'Saikosaponin A', '20736-09-8']	780.465992	1.7769000000000017	both	mcebio	pluskal_mce_1D3_F11_id
NKANXQFJJICGDU-QPLCGJKRSA-N	NKANXQFJJICGDU	CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	tamoxifen	['tamoxifen', '10540-29-1', 'trans-Tamoxifen', 'Crisafeno', 'Diemon', 'Tamoxifene', 'Citofen', 'Istubol', 'Oncomox', 'Retaxim', 'Tamoxen', 'Valodex', 'Tamoxifeno', 'Tamoxifenum', 'Novaldex', 'Tamoxifen (Z)', 'Mammaton', 'Tamoxifene [INN-French]', 'Tamoxifenum [INN-Latin]', 'Tamoxifeno [INN-Spanish]', 'Tamoplex', 'CCRIS 3275', '(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine', 'HSDB 6782', '1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene', '1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene', 'EINECS 234-118-0', 'Tamoxifen (INN)', 'NSC-727681', 'Tamoxifen (Standard)', 'DTXSID1034187', 'UNII-094ZI81Y45', 'CHEBI:41774', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine', 'CHEMBL83', 'ICI-47699', 'Tamizam', '094ZI81Y45', '(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine', 'trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', '(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine (IUPAC)', '2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine', 'C26H29NO', 'DTXCID9014187', 'EC 234-118-0', 'Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-', 'Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-', '(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE', '(Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene', 'TAMOXIFEN [INN]', 'TAMOXIFEN (IARC)', 'TAMOXIFEN [IARC]', '(Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine', '(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine', '(z)-2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-n,n-dimethylethanamine', 'Tamoxifene (INN-French)', 'Tamoxifenum (INN-Latin)', 'Tamoxifen [INN:BAN]', 'Tamoxifeno (INN-Spanish)', 'Ethylamine, N,N-dimethyl-2-(p-(1,2-diphenyl-1-butenyl)phenoxy)-, (Z)-', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine', 'Ethanamine, 2-(4-((1Z)-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-', '[3H]tamoxifen', 'ETHANAMINE, 2-(4-((1Z)-1,2-DIPHENYL-1-BUTEN-1-YL)PHENOXY)-N,N-DIMETHYL-', 'Tamoxifen (TN)', '[3H]-tamoxifen', 'Tamoplex (TN)', 'SMR000059172', 'CAS-10540-29-1', 'TRANS FORM OF TAMOXIFEN', 'ICI 47699', ',citrate', 'Z-Tamoxifen', '2-(4-((1Z)-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', 'Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-', 'Tamoxifen, 7', 'Tocris-0999', '1ya4', 'Tamoxifen, >=99%', 'TAMOXIFEN [MI]', 'TAMOXIFEN [HSDB]', 'Prestwick2_000146', 'Prestwick3_000146', 'Spectrum5_001417', 'Spectrum5_002043', 'TAMOXIFEN [VANDF]', 'UPCMLD-DP027', 'SCHEMBL4084', 'TAMOXIFEN [WHO-DD]', 'BIDD:PXR0003', 'Lopac0_001203', 'BSPBio_000252', 'BSPBio_001150', 'BSPBio_001982', 'MLS001332535', 'MLS001332536', 'BIDD:ER0008', 'BIDD:GT0009', 'Tamoxifen, analytical standard', 'BPBio1_000278', 'GTPL1016', 'GTPL5384', 'BDBM20607', 'cid_2733526', 'L02BA01', 'cMAP_000044', 'HMS1362J11', 'HMS1792J11', 'HMS1990J11', 'HMS2090N08', 'HMS2232C12', 'HMS3261D09', 'HMS3403J11', 'HMS3411P04', 'HY-13757AR', '7728-73-6', 'ICI47699', 'Tox21_201243', 'Tox21_300539', 'Tox21_500494', '(Z)-2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', '1-p-.beta.-Dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene', 'HB0601', 'HY-13757A', 'MFCD00010454', 'NSC727681', 'Tamoxifen (1.0 mg/mL in Methanol)', 'AKOS022143035', 'AM84324', 'CCG-205277', 'DB00675', 'FD12063', 'KS-1472', 'LP00494', 'SDCCGSBI-0051170.P007', 'ICI47699;Z-Tamoxifen;trans-Tamoxifen', 'IDI1_000258', 'IDI1_002170', 'QTL1_000079', 'NCGC00024928-01', 'NCGC00024928-03', 'NCGC00024928-04', 'NCGC00024928-05', 'NCGC00024928-07', 'NCGC00024928-08', 'NCGC00024928-09', 'NCGC00024928-10', 'NCGC00024928-11', 'NCGC00024928-12', 'NCGC00024928-13', 'NCGC00024928-14', 'NCGC00024928-15', 'NCGC00024928-16', 'NCGC00024928-17', 'NCGC00024928-18', 'NCGC00024928-19', 'NCGC00024928-39', 'NCGC00024928-40', 'NCGC00254455-01', 'NCGC00258795-01', 'NCGC00261179-01', 'AC-35768', 'BT164438', 'SBI-0051170.P004', 'CS-0694848', 'NS00010353', 'C07108', 'D08559', 'AB00053547-16', 'AB00053547-17', 'AB00053547-18', 'AB00053547_19', 'AB00053547_20', 'EN300-1273241', 'A801229', 'L024126', 'Q412178', 'W-108788', 'BRD-K93754473-001-02-9', 'BRD-K93754473-048-04-6', 'BRD-K93754473-048-05-3', 'BRD-K93754473-048-10-3', 'ETHYL3-(4-HYDROXY-3-METHOXYPHENYL)PROPIONATE', 'Tamoxifen, certified reference material, TraceCERT(R)', 'Z2527624834', '1-p-beta-dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene', '(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)phenoxy)-N,N-dimethylethanamine', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethan-1-amine', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', '2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine', '2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine', 'cis-Tamoxifen', '(E/Z)-Tamoxifen', '1-[4-(2-Dimethylaminoethoxy)phenyl]-1,2-diphenyl-1-butene', '(Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene, trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', 'ICI 47699; (Z)-Tamoxifen; trans-Tamoxifen', 'tamoxifen', 'Tamoxifen', '10540-29-1']	371.224915	5.369560000000005	positive	mcebio	pluskal_mce_1D3_F11_id
WOWBFOBYOAGEEA-UHFFFAOYSA-N	WOWBFOBYOAGEEA	CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C	CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C	80060-09-9	"['80060-09-9', 'Diafenthiuron', 'Polo', 'Diafenthiuron [ISO]', 'CGA 106630', '1-tert-butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea', 'Pegasus', '1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea', ""N-(2,6-Bis(1-methylethyl)-4-phenoxyphenyl)-N'-(1,1-dimethylethyl)thiourea"", '3-(2,6-Diisopropyl-4-phenoxyphenyl)-1-tert-butylthiourea', '22W5MDB01G', 'Pegasus (pesticide)', ""Thiourea,N-[2,6-bis(1-methylethyl)-4-phenoxyphenyl]-N'-(1,1-dimethylethyl)-"", ""Thiourea, N-(2,6-bis(1-methylethyl)-4-phenoxyphenyl)-N'-(1,1-dimethylethyl)-"", ""Thiourea, N-[2,6-bis(1-methylethyl)-4-phenoxyphenyl]-N'-(1,1-dimethylethyl)-"", 'UNII-22W5MDB01G', 'AcetoaceticAcid', '1-tert-Butyl-3-(2,6-di-isopropyl-4-phenoxyphenyl)thiourea', 'DIAFENTHIURON [MI]', 'SCHEMBL27926', 'DTXSID1041845', 'CHEBI:39299', 'CG 167', 'AKOS015895255', 'MS-26336', 'DB-056403', 'HY-136394', 'CS-0129000', 'D5963', 'Diafenthiuron 100 microg/mL in Acetonitrile', 'FT-0603093', 'C18781', 'Diafenthiuron, PESTANAL(R), analytical standard', 'A839826', 'Q15632894', '1-(tert-Butyl)-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea', '80060-09-9', 'Diafenthiuron', '80060-09-9']"	384.223535	5.807050000000006	positive	mcebio	pluskal_mce_1D3_F11_id
JWLZIHLAMJDONF-UHFFFAOYSA-N	JWLZIHLAMJDONF	COc1c(OCc2ccccc2)ccc(CN(CCc2ccccn2)C(=O)CCCCc2ccccc2)c1	COc1c(OCc2ccccc2)ccc(CN(CCc2ccccn2)C(=O)CCCCc2ccccc2)c1	521310-51-0	['521310-51-0', 'N-(4-(benzyloxy)-3-methoxybenzyl)-5-phenyl-N-(2-(pyridin-2-yl)ethyl)pentanamide', 'MCP110', 'CHEMBL180308', 'JWLZIHLAMJDONF-UHFFFAOYSA-N', 'SCHEMBL5584957', 'MCP110?', 'EX-A4410', 'BDBM50474839', 'MFCD28405026', 's6905', 'AKOS025404914', 'BenzenepentanaMide, N-[[3-Methoxy-4-(phenylMethoxy)phenyl]Methyl]-N-[2-(2-pyridinyl)ethyl]-', 'AS-40271', 'DB-255453', 'HY-123673', 'CS-0084185', 'N-(4-benzyloxy-3-methoxy-benzyl)-N-(2-pyridin-2-yl-ethyl)-5-phenyl-pentanoic acid amide', 'N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-5-phenyl-N-(2-pyridin-2-ylethyl)pentanamide', 'N-{[4-(BENZYLOXY)-3-METHOXYPHENYL]METHYL}-5-PHENYL-N-[2-(PYRIDIN-2-YL)ETHYL]PENTANAMIDE', '521310-51-0', 'MCP110', '521310-51-0']	508.272593	5.509840000000006	positive	mcebio	pluskal_mce_1D3_F11_id
PDWUPXJEEYOOTR-UHFFFAOYSA-N	PDWUPXJEEYOOTR	NC(N)=NCc1cc(I)ccc1	NC(N)=NCc1cc(I)ccc1	Iobenguane	"['Iobenguane', '80663-95-2', 'm-Iodobenzylguanidine', '1-(3-Iodobenzyl)guanidine', '3-Iodobenzylguanidine', 'MIBG', 'Metaiodobenzylguanidine', '2-[(3-iodophenyl)methyl]guanidine', 'Iobenguane (127-i)', 'Guanidine, ((3-iodophenyl)methyl)-', 'Guanidine,N-[(3-iodophenyl)methyl]-', '35MRW7B4AD', '((3-iodophenyl)methyl)guanidine', 'MFCD00133520', '139755-80-9', 'meta-Iodobenzylguanidine', '(3-Iodobenzyl)guanidine', 'NCGC00015572-04', 'UNII-35MRW7B4AD', 'SR-01000075167', 'Prestwick-07A11', 'starbld0001019', 'IOBENGUANE [MI]', 'meta-iodobenzyl guanidine', 'Prestwick0_000490', 'Prestwick1_000490', 'Prestwick2_000490', 'Prestwick3_000490', 'Lopac-I-9890', '2-m-iodo-benzyl guanidine', 'IOBENGUANE [VANDF]', 'CHEMBL818', '2-(3-Iodobenzyl)guanidine', 'Lopac0_000644', 'BSPBio_000359', 'SCHEMBL140591', 'SPBio_002280', 'BPBio1_000395', 'DTXSID4048438', 'CHEBI:92769', 'PDWUPXJEEYOOTR-UHFFFAOYSA-N', ""N''-[(3-iodophenyl)methyl]guanidine"", 'CCG-204731', 'DB06704', 'SDCCGSBI-0050624.P002', 'NCGC00015572-01', 'NCGC00015572-02', 'NCGC00015572-03', 'NCGC00015572-06', 'NCGC00015572-09', 'NCGC00162211-01', 'SY340573', 'NS00068600', 'EN300-37158608', 'Q3154058', 'SR-01000075167-1', 'BRD-K43860855-065-03-6', '1-[(3-iodophenyl)methyl]guanidine', 'DA-02654', '87862-25-7', 'Iobenguane (sulfate)', 'Iobenguane sulfate', 'Iobenguane sulphate', 'm-Iodobenzylguanidine hemisulfate', 'm-Iodobenzyl guanidine sulfate', '1-(3-Iodobenzyl)guanidine hemisulfate', 'MIBG (sulfate)', '3-Iodobenzyl-guanidine sulfate', 'm-Iodobenzyl guanidine sulphate', '3-Iodobenzyl-guanidine sulphate', 'Guanidine, N-((3-iodophenyl)methyl)-, sulfate (2:1)', 'm-Idobenzyl guanidine sulfate [VANDF]', 'Guanidine, [(3-iodophenyl)methyl]-, sulfate (2:1)', 'm-Iodobenzylguanidine hemisulfate salt', 'MIBG hemisulfate', 'NCGC00094011-01', 'S8I0922465', 'DTXCID6025773', 'DTXSID8045773', '3-Iodobenzylguanidine hemisulfate', 'CAS-87862-25-7', '2-[(3-iodophenyl)methyl]guanidine; sulfuric acid', 'EU-0100644', '80663-96-3', '1-(3-Iodobenzyl)guanidine HCl', 'CHEMBL1374843', '3-iodobenzylguanidine hemisulphate', '3-Iodobenzyl-guanidine hemisulfate', 'HMS3262A09', 'UNII-S8I0922465', 'Tox21_111237', 'Tox21_113518', 'Tox21_500644', '1-(3-Iodobenzyl)guanidinehemisulfate', 'AKOS015996512', 'META-IODOBENZYLGUANIDINE SULFATE', 'CCG-221948', 'LP00644', 'NCGC00261329-01', 'BS-45793', 'E74924', 'I 9890', 'A839961', '2-[(3-iodanylphenyl)methyl]guanidine; sulfuric acid', 'Q27289056', 'm-Iodobenzylguanidine hemisulfate salt, >=98% (HPLC and TLC)', '3-iodobenzyl-guanidine hemisulfate 103346-16-3 80663-96-3', 'Iobenguane sulfate, European Pharmacopoeia (EP) Reference Standard', 'Iobenguane', 'Iobenguane (sulfate)', '87862-25-7']"	274.991945	1.0098900000000004	both	mcebio	pluskal_mce_1D3_F11_id
SYTBZMRGLBWNTM-UHFFFAOYSA-N	SYTBZMRGLBWNTM	CC(C(=O)O)c1cc(F)c(-c2ccccc2)cc1	CC(C(=O)O)c1cc(F)c(-c2ccccc2)cc1	flurbiprofen	"['flurbiprofen', '5104-49-4', 'Ansaid', 'Froben', 'Antadys', '2-(2-fluorobiphenyl-4-yl)propanoic acid', '2-(3-fluoro-4-phenylphenyl)propanoic acid', 'Flubiprofen', '3-Fluoro-4-phenylhydratropic acid', 'Cebutid', 'Flurofen', 'Flurbiprofene', 'Flurbiprofeno', 'Flurbiprofenum', 'Ocufen', 'Flurbiprofene [INN-French]', 'Flurbiprofenum [INN-Latin]', 'Flurbiprofeno [INN-Spanish]', 'C15H13FO2', 'FP 70', 'BTS 18322', 'BTS-18322', 'U-27182', ""2-Fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid"", '(+-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid', 'CCRIS 3708', '51543-38-5', 'U 27182', '2-(2-Fluorobiphenyl-4-yl)propionic Acid', 'UNII-5GRO578KLP', 'EINECS 225-827-6', '5GRO578KLP', 'MFCD00079303', 'Stayban', 'Zepolas', 'Adfeed', ""2-(2-FLUORO-[1,1'-BIPHENYL]-4-YL)PROPANOIC ACID"", 'BTS 18,322', 'NSC-757037', '(+-)-2-(2-Fluoro-4-biphenylyl)propionic acid', 'CHEBI:5130', 'DTXSID0037231', 'CHEMBL563', '(+/-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid', 'U-27,182', '2-(2-Fluoro-4-biphenylyl)propionic acid', 'MLS000040873', 'Fluriproben', 'DTXCID8017231', 'Flugalin', '4-Biphenylacetic acid, 2-fluoro-alpha-methyl-', '2-Fluoro-alpha-methyl-4-biphenylacetic acid', 'NSC685701', 'NSC 757037', 'Flurbiprofen [USAN:USP:INN:BAN:JAN]', 'Ocuflur', 'SMR000042823', ""(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-, (+-)-"", 'Flurbiprofene (INN-French)', 'Flurbiprofenum (INN-Latin)', 'Flurbiprofeno (INN-Spanish)', 'FLURBIPROFEN (MART.)', 'FLURBIPROFEN [MART.]', ""2-fluoro--methyl-(1,1'-biphenyl)-4-acetic acid"", 'FLURBIPROFEN (USP-RS)', 'FLURBIPROFEN [USP-RS]', ""2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid"", '(+/-)-2-(2-FLUORO-4-BIPHENYLYL)PROPIONIC ACID', 'Anmetarin', 'Yakuban', 'dl-Flurbiprofen', 'FLURBIPROFEN (EP MONOGRAPH)', 'FLURBIPROFEN [EP MONOGRAPH]', ""[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-a-methyl-, (A+/-)-"", 'FLURBIPROFEN (USP MONOGRAPH)', 'FLURBIPROFEN [USP MONOGRAPH]', ""(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-, (+/-)-"", 'Flurbiprofen (Ansaid)', 'Flurbiprofen (USAN:USP:INN:BAN:JAN)', 'Ansaid (TN)', 'SR-01000003043', 'FLP', '(R)-Flurbiprofen;MPC7869', ""2-(2-fluoro-(1,1'-biphenyl-4-yl))propanoic acid"", 'MPC7869', 'U 27,182', 'Flurbiprofen; (2RS)-2-(2-Fluorobiphenyl-4-yl)propanoic acid', 'Flurbiprofen O', ""(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-"", 'MKS-11', 'rac-Flurbiprofen', 'Flurbiprofen,(S)', 'NCGC00016654-01', '(+-)Flurbiprofen', 'CAS-5104-49-4', 'EINECS 257-262-6', 'L-790,330', 'Ocufen (Salt/Mix)', ""[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-?-methyl-"", ""(1)-2-Fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid"", 'Flurbiprofen (NSAID)', 'Spectrum_001096', 'Opera_ID_777', 'Prestwick0_000917', 'Prestwick1_000917', 'Prestwick2_000917', 'Prestwick3_000917', 'Spectrum2_001025', 'Spectrum3_000435', 'Spectrum4_000558', 'Spectrum5_000720', 'FLURBIPROFEN [MI]', '2-(3-fluoro-4-phenyl-phenyl)propanoic acid', 'F0371', '(.+/-.)-Flurbiprofen', ""2-Fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid"", 'FLURBIPROFEN [INN]', 'FLURBIPROFEN [JAN]', 'Antiphlamine Pain Relieving', 'FLURBIPROFEN [USAN]', 'SCHEMBL2248', 'FLURBIPROFEN [VANDF]', '4-Biphenylacetic acid, 2-fluoro-.alpha.-methyl-', 'BSPBio_000794', 'BSPBio_002050', 'KBioGR_001255', 'KBioSS_001576', 'MLS000028441', 'MLS000758198', 'MLS001201729', 'MLS001401361', 'MLS006011431', 'MLS006011931', 'DivK1c_000804', 'FLURBIPROFEN [WHO-DD]', 'SPECTRUM1500308', 'SPBio_001209', 'SPBio_002983', 'BPBio1_000874', 'GTPL4194', 'SCHEMBL10029029', 'Flurbiprofen (JP17/USP/INN)', 'HMS502I06', 'KBio1_000804', 'KBio2_001576', 'KBio2_004144', 'KBio2_006712', 'KBio3_001270', 'SYTBZMRGLBWNTM-UHFFFAOYSA-', ""[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-.alpha.-methyl-"", 'M01AE09', 'M02AA19', 'R02AX01', 'S01BC04', 'NINDS_000804', 'FLURBIPROFEN [ORANGE BOOK]', 'HMS1570H16', 'HMS1920O20', 'HMS2051A05', 'HMS2090I06', 'HMS2091F21', 'HMS2097H16', 'HMS2232I08', 'HMS3259I12', 'HMS3268E10', 'HMS3370N14', 'HMS3371I05', 'HMS3393A05', 'HMS3414N17', 'HMS3649K11', 'HMS3655G19', 'HMS3678N15', 'HMS3714H16', 'Pharmakon1600-01500308', ""2-FLUORO-[1,1'-BIPHENYL]-4-(ALPHA-METHYL)ACETIC ACID"", 'BCP09086', 'BCP13426', 'Tox21_110547', 'Tox21_302353', 'BDBM50074922', 'CCG-40243', 'Flurbiprofen - CAS 5104-49-4', 'HB3049', 'NSC755404', 'NSC757037', 'Flurbiprofen, cyclooxygenase inhibitor', 'AKOS004119934', 'AKOS016340701', 'AC-8106', 'CCG-100759', 'DB00712', 'KS-5035', 'NC00009', 'NC00563', 'NSC-685701', 'NSC-755404', '2(2-Fluoro-4-biphenylyl)propionic acid', 'IDI1_000804', 'NCGC00018157-03', 'NCGC00018157-04', 'NCGC00018157-05', 'NCGC00018157-08', 'NCGC00018157-11', 'NCGC00018157-13', 'NCGC00025287-03', 'NCGC00025287-04', 'NCGC00255457-01', 'HY-10582', 'NCI60_030812', '2 -(2-fluoro-4-biphenylyl)propionic acid', '2-(2-fluoro-4-biphenylyl)-propionic acid', '2-(2-fluoro-biphenyl-4-yl)propionic acid', 'SBI-0051387.P003', '2-(2-fluoro-biphenyl-4-yl)-propionic acid', 'AB00051999', 'FT-0603668', 'FT-0660285', 'FT-0668760', 'FT-0771103', 'NS00003058', 'alpha-methyl-2-fluoro-4-biphenylylacetic acid', '(RS)-2-(2-fluorobiphenyl-4-yl)propionic acid', '2-Fluoro-.alpha.-methyl-4-biphenylacetic acid', 'BIM-0051387.0001', 'C07013', 'D00330', 'AB00051999-17', 'AB00051999_18', 'EN300-7479231', '(2RS)-2-(2-Fluorobiphenyl-4-yl)propanoic  acid', ""2-(2-Fluoro-1,1'-biphenyl-4-yl)propanoic acid"", ""2-(2-Fluoro[1,1'-biphenyl]-4-yl)propanoic acid"", 'AO-295/42284050', 'Q419890', '(.+/-.)-2-(2-Fluoro-4-biphenylyl)propionic acid', '(r/s)-2-fluoro-alpha-methyl-4-biphenylacetic acid', ""2-Fluoro-?-methyl-[1,1'-biphenyl]-4-acetic acid"", 'Flurbiprofen, Antibiotic for Culture Media Use Only', 'Q-201129', 'SR-01000003043-2', 'SR-01000003043-5', 'SR-01000003043-6', '(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylaceticacid', ""2-(2-fluoro-[1,1''-biphenyl-4-yl])propanoic acid"", ""2-(2-Fluoro[1,1'-biphenyl]-4-yl)propanoic acid #"", 'BRD-A86044036-001-05-9', 'SR-01000003043-14', '(.+/-.)-2-Fluoro-.alpha.-methyl-4-biphenylacetic acid', ""2-Fluoro-.alpha.-methyl(1,1'-biphenyl)-4-acetic acid"", ""2-fluoro-alpha-methyl-(1,1''-biphenyl)-4-acetic acid"", ""2-Fluoro-alpha-methyl-[1,1'-biphenyl]-4-a cetic acid"", 'Z2216885233', '(+/-)-2-FLUORO-.ALPHA.-METHYL-4-BIPHENYLACETIC ACID', 'Flurbiprofen, European Pharmacopoeia (EP) Reference Standard', 'Flurbiprofen, United States Pharmacopeia (USP) Reference Standard', ""[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-.alpha.-methyl-, (.+/-.)-"", ""(1,1'-BIPHENYL)-4-ACETIC ACID, 2-FLUORO-.ALPHA.-METHYL-, (+/-)-"", 'Flurbiprofen, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)', 'BBL010980', 'STK802101', 'DB-051888', 'flurbiprofen', 'Flurbiprofen', '5104-49-4']"	244.089958	3.2460700000000013	missing	mcebio	pluskal_mce_1D3_F12_id
RJKFOVLPORLFTN-LEKSSAKUSA-N	RJKFOVLPORLFTN	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	progesterone	['progesterone', '57-83-0', 'Pregn-4-ene-3,20-dione', 'Agolutin', 'Crinone', '4-Pregnene-3,20-dione', 'Prometrium', 'Utrogestan', 'Luteol', 'Gestormone', 'Glanducorpin', 'Pregnenedione', 'Progesterol', 'Progesteronum', 'Progestin', 'Progestone', 'Progestron', 'Syngesterone', 'Corlutin', 'Hormoflaveine', 'Lutociclina', 'Methylpregnone', 'Progestasert', 'Progestosol', 'Progestronol', 'Syngestrets', 'Corporin', 'Cyclogest', 'Flavolutan', 'Fologenon', 'Gestone', 'Gestron', 'Gynlutin', 'Gynolutone', 'Hormoluton', 'Lingusorbs', 'Lucorteum', 'Luteodyn', 'Luteogan', 'Luteopur', 'Luteosan', 'Luteostab', 'Luteovis', 'Lutidon', 'Lutocylin', 'Lutoform', 'Membrettes', 'Nalutron', 'Piaponon', 'Primolut', 'Progekan', 'Prolets', 'Protormone', 'Syntolutan', 'Lutren', 'Lucorteum Sol', 'Bio-luton', 'Lutocyclin M', 'Luteocrin normale', 'Corlutina', 'Corluvite', 'Gesterol', 'Luteinique', 'Lutocyclin', 'Lutromone', 'Prochieve', 'Prolidon', 'Proluton', 'Prolutone', 'Lutogyl', 'Lutex', 'Lutin', '17alpha-Progesterone', 'Lipo-Lutin', 'Synovex S', 'Gynoluton', 'Projestaject', 'Percutacrine Luteinique', 'Gesterol 100', 'Akrolutin', 'Gesterol 50', 'Pregnene-3,20-dione', 'Cyclogesterin', 'Endometrin', 'Progesteron', 'Prolutin', '(S)-Progesterone', '3,20-Pregnene-4', 'Gelbkoerperhormon', 'Colprosterone', 'Progestogel', 'Progeston', 'Crinone progesterone gel', 'Gestiron', 'Lugesteron', 'Progestol', 'Vitarrine', 'Luteol (VAN)', 'NSC-9704', 'Lutocuclin M', '(S)-4-Pregnene-3,20-dione', 'Delta(4)-pregnene-3,20-dione', '(S)-Pregn-4-en-3,20-dione', '.beta.-Progesterone', 'delta(sup 4)-Pregnene-3,20-dione', 'Percutacrine', 'Progesterona', 'Progeffik', 'Utrogest', 'Luteum', 'Progesteronum [INN-Latin]', 'Progesterona [INN-Spanish]', 'CCRIS 533', 'HSDB 3389', 'AI3-51682', 'Prontogest', 'Lipolutin', 'Lutogynon', 'Estima', 'Progesterone, micronized', '17.alpha.-Progesterone', '6alpha-Methylpregn-4-en-17alpha-ol-3,20-dione', 'Progesterone [Progestins]', 'NSC 9704', 'Prometrium (TN)', 'EINECS 200-350-6', 'Pregn-4-en-3,20-dione', 'UNII-4G7DS2Q64Y', 'NSC 64377', 'NSC-64377', 'Crinone (TN)', 'Pregn-4-ene-3,20-dione, 17alpha-hydroxy-6alpha-methyl-', 'MILPROSA', 'DTXSID3022370', 'CHEBI:17026', '.delta.4-Pregnene-3,20-dione', '17alpha-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione', 'Progesterone (Standard)', 'delta(Sup4)-pregnene-3,20-dione', 'component of Cyclogesterin', 'U 3672', '4-Pregnen-3,20-dione', '.delta.(sup4)-Pregnene-3,20-dione', 'CHEMBL103', 'D4-Pregnene-3,20-dione', 'MLS000028517', '4G7DS2Q64Y', 'DTXCID902370', 'NSC9704', 'EC 200-350-6', '(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one', 'Progesterone [USP:INN:BAN:JAN]', 'BIJUVA COMPONENT PROGESTERONE', 'NSC64377', 'MFCD00003658', 'PROGESTERONE COMPONENT OF BIJUVA', 'NCGC00015785-04', 'SMR000058345', 'Progesteronum (INN-Latin)', 'Progesterona (INN-Spanish)', 'PROGESTERONE (MART.)', 'PROGESTERONE [MART.]', '(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', 'PROGESTERONE (USP-RS)', 'PROGESTERONE [USP-RS]', '6.alpha.-Methylpregn-4-en-17.alpha.-ol-3,20-dione', '17.alpha.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione', 'Progestan', 'PROGESTERONE (EP MONOGRAPH)', 'Progesterone (USP:INN:BAN:JAN)', 'PROGESTERONE [EP MONOGRAPH]', 'Pregn-4-ene-3,20-dione, 17.alpha.-hydroxy-6.alpha.-methyl-', 'PROGESTERONE (USP MONOGRAPH)', 'PROGESTERONE [USP MONOGRAPH]', 'SMR000653542', 'Natural Progesterone', 'Progesterone (Prometrium)', 'WLN: L E5 B666 OV MUTJ A1 E1 FV1', 'SR-01000000088', 'SR-01000076054', 'Pregn-4-ene-3, 17.alpha.-hydroxy-6.alpha.-methyl-', 'BHR-100', 'Duraprogen', 'Progestrel', 'Lutinus', 'Gelbkorperhormon', 'Progesto-Life', 'beta-Progesterone', '1dbb', '17a-Progesterone', 'Progesterone Combo', 'CAS-57-83-0', 'Progesterone1538', 'racemic progesterone', 'Prestwick_411', 'Progesterone Phenolic', 'CIDR', 'mpp22', '2aa6', '4bb2', 'Opera_ID_292', 'P25 Progesterone Cream', 'P50 Progesterone Cream', 'P75 Progesterone Cream', 'Progesterone, >=99%', 'Prestwick0_000477', 'Prestwick1_000477', 'Prestwick2_000477', 'Prestwick3_000477', 'Spectrum5_002053', 'PROGESTERONE [MI]', 'Cyclogesterin (Salt/Mix)', 'PROGESTERONE [INN]', 'PROGESTERONE [JAN]', 'bmse000482', 'Epitope ID:116051', 'PROGESTERONE [HSDB]', 'PROGESTERONE [INCI]', 'SCHEMBL7671', 'Ferring Pharmaceuticals Inc.', 'P75 Lav Progesterone Cream', 'PROGESTERONE [VANDF]', 'BIDD:PXR0094', 'Lopac0_000895', 'BSPBio_000614', 'MLS000758277', 'MLS001074187', 'MLS001423982', 'MLS002222367', 'BIDD:ER0547', 'P0130_SIGMA', 'PROGESTERONE [WHO-DD]', 'PROGESTERONE [WHO-IP]', 'Advanced Formula Progesto-Life', 'SPBio_002553', '.delta.-Pregnene-3,20-dione', 'BDBM8903', 'BPBio1_000676', 'EAZI-BREED CIDR SheepInsert', 'GTPL2377', 'Hydroxyprogesterone Caproic acid', 'EAZI-BREED CIDR CattleInsert', 'EAZI-BREED CIDR Sheep Insert', 'HY-N0437R', 'Progesterone (JP17/USP/INN)', 'BHR-310', 'EAZI-BREED CIDR Cattle Insert', 'ETI-411', 'G03DA04', 'PROGESTERONE [GREEN BOOK]', '1a28', '1h60', 'HMS1569O16', 'HMS2051O05', 'HMS2090J07', 'HMS2096O16', 'HMS2230F23', 'HMS2233P11', 'HMS3262D12', 'HMS3713O16', 'Pregnene, 3,20-dione-delta^4-', 'PROGESTERONE [ORANGE BOOK]', 'BCP22000', 'HY-N0437', 'Tox21_113157', 'Tox21_201792', 'Tox21_300307', 'Tox21_500895', 'AC-700', 'CMC_13406', 'LMST02030159', 'Progesterone, 1mg/ml in Acetonitrile', 'PROGESTERONUM [WHO-IP LATIN]', 's1705', 'AKOS015894908', 'Progesterone; 4-Pregnene-3,20-dione', 'CCG-100766', 'CS-1937', 'DB00396', 'DR-2011', 'FD12045', 'LP00895', 'NC00016', 'SDCCGSBI-0050870.P002', 'Progesterone 1.0 mg/ml in Acetonitrile', 'NCGC00022185-03', 'NCGC00022185-04', 'NCGC00022185-05', 'NCGC00022185-06', 'NCGC00022185-07', 'NCGC00022185-08', 'NCGC00022185-09', 'NCGC00022185-10', 'NCGC00022185-11', 'NCGC00022185-12', 'NCGC00022185-14', 'NCGC00022185-21', 'NCGC00090798-01', 'NCGC00090798-02', 'NCGC00254120-01', 'NCGC00259341-01', 'NCGC00261580-01', '(1S,10S,11S,14S,15S,2R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0 <11,15>]heptadec-6-ene', '(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'AS-12660', 'CPD000058345', 'NCI60_042166', 'FE-999913', 'CS-0694805', 'EU-0100895', 'NS00010899', 'P0478', '(14beta,17alpha)-pregn-4-ene-3,20-dione', 'Progesterone, meets USP testing specifications', 'Progesterone, Vetec(TM) reagent grade, 98%', 'C00410', 'D00066', 'P 0130', 'Q26963', 'S00293', 'Progesterone, VETRANAL(TM), analytical standard', 'Q-201624', 'SR-01000000088-5', 'SR-01000000088-6', 'SR-01000076054-1', 'SR-01000076054-4', 'BRD-K64994968-001-03-6', '32104FB6-BF81-4F6E-83C2-024DEEAEB272', 'Z1501485353', 'P75 Maxx with Retinol All Natural Progesterone 75 Cream', 'Progesterone, British Pharmacopoeia (BP) Reference Standard', 'Progesterone, powder, BioReagent, suitable for cell culture', 'Progesterone, European Pharmacopoeia (EP) Reference Standard', 'Progesterone, gamma-irradiated, BioXtra, suitable for cell culture', 'Progesterone, United States Pharmacopeia (USP) Reference Standard', 'Progesterone-Water Soluble, powder, BioReagent, suitable for cell culture', 'Progesterone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Progesterone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Progesterone, Pharmaceutical Secondary Standard; Certified Reference Material', '(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-6-en-5-one', '137940-28-4', '753497-20-0', 'Progesterone??', 'Pregn-4-ne-3,20-ione', 'progesterone', 'Progesterone', '57-83-0']	314.22458	4.723500000000005	missing	mcebio	pluskal_mce_1D3_F12_id
WPYMKLBDIGXBTP-UHFFFAOYSA-N	WPYMKLBDIGXBTP	O=C(O)c1ccccc1	O=C(O)c1ccccc1	benzoic acid	['benzoic acid', '65-85-0', 'Dracylic acid', 'benzenecarboxylic acid', 'Carboxybenzene', 'Benzeneformic acid', 'phenylformic acid', 'Benzenemethanoic acid', 'Phenylcarboxylic acid', 'benzoate', 'Retardex', 'Benzoesaeure GK', 'Benzoesaeure GV', 'Retarder BA', 'Tenn-Plas', 'Acide benzoique', 'Salvo liquid', 'Solvo powder', 'Benzoesaeure', 'Benzoic acid, tech.', 'Unisept BZA', 'HA 1 (acid)', 'Kyselina benzoova', 'Benzoic acid (natural)', 'HA 1', 'Benzoate (VAN)', 'Benzenemethonic acid', 'FEMA No. 2131', 'Vevovitall', 'Acido benzoico', 'Menno-florades', 'NSC 149', 'Benzoesaeure [German]', 'Caswell No. 081', 'Diacylic acid', 'Oracylic acid', 'Benzoicum acidum', 'CCRIS 1893', 'HSDB 704', 'Acide benzoique [French]', 'Acido benzoico [Italian]', 'E 210', 'Kyselina benzoova [Czech]', 'AI3-0310', 'AI3-03710', 'Diacylate', 'EPA Pesticide Chemical Code 009101', 'CHEBI:30746', 'Salvo powder', 'Acidum benzoicum', 'NSC-149', 'UNII-8SKN0B0MIM', 'E210', 'Salvo, liquid', 'Solvo, powder', '8SKN0B0MIM', 'Benzoic acid (e 210)', 'EINECS 200-618-2', 'Tennplas', 'DTXSID6020143', 'Retarded BA', 'INS-210', 'Aromatic carboxylic acid', 'MFCD00002398', 'Benzoic acid [USP:JAN]', 'Benzoic-3,5-d2 Acid', 'BENZOIC-4-D1 ACID', 'DTXCID80143', 'INS NO.210', 'E-210', 'EC 200-618-2', 'Benzeneformate', 'Phenylformate', 'Benzenemethanoate', 'Phenylcarboxylate', 'Benzenecarboxylate', 'Benzoic acid 100 microg/mL in Acetone', 'Benzoic acid (USP:JAN)', 'BENZOIC ACID (II)', 'BENZOIC ACID [II]', 'Benzoic Acid 2000 microg/mL in Dichloromethane', 'BENZOIC ACID (MART.)', 'BENZOIC ACID [MART.]', 'BENZOIC ACID (USP-RS)', 'BENZOIC ACID [USP-RS]', 'BENZOIC ACID (EP MONOGRAPH)', 'BENZOIC ACID [EP MONOGRAPH]', 'BENZOIC ACID (USP MONOGRAPH)', 'BENZOIC ACID [USP MONOGRAPH]', 'Acid, Benzoic', 'Benzoic acid [USAN:JAN]', 'CAS-65-85-0', 'MFCD00002400', 'NSC7918', 'B A', 'Benzoic acid (TN)', 'phenylcarboxy', 'Dracylate', 'ProvitaCombat', 'benzoic aicd', 'benzoic-acid', 'bezoic acid', 'Aromatic acid', 'benzenecarboxylic', 'Benzoicum Ac', 'Eyelids Wipes', 'benzoic- acid', 'Provita Equiband', 'Retarder BAX', '1gyx', '1kqb', 'Rheumatism Diarrhea', 'Sodium benzoic acid', 'Benzoic Acid,(S)', 'CARBOXYLBENZENE', 'DIACYCLIC ACID', 'DRACYCLIC ACID', 'benzene carboxylic acid', '760 - Preservatives', 'BENZOICACID-D5', 'WLN: QVR', 'benzene-2-carboxylic acid', 'BENZOIC ACID [MI]', 'Benzoic acid, ACS reagent', 'bmse000300', 'CHEMBL541', 'Epitope ID:139965', 'BENZOIC ACID [FCC]', 'BENZOIC ACID [JAN]', 'SCHEMBL1378', 'BENZOIC ACID [FHFI]', 'BENZOIC ACID [HSDB]', 'BENZOIC ACID [INCI]', 'SAMPL4, O1', 'Benzoic acid (JP17/USP)', 'BENZOIC ACID [VANDF]', 'MLS002415717', '27 - Preservatives in Cream', 'BIDD:ER0597', 'BENZOIC ACID [WHO-DD]', 'BENZOIC ACID [WHO-IP]', 'Benzoic acid, AR, >=99%', 'Benzoic acid, LR, >=99%', 'NSC149', '31 - Preservatives in Mascara', 'BENZOICUM ACIDUM [HPUS]', 'FEMA 2131', 'Benzoic acid (7CI,8CI,9CI)', 'Benzoic acid, analytical standard', 'Benzoic acid, p.a., 99.5%', 'BENZOIC ACID [GREEN BOOK]', 'BDBM197302', 'Benzoic-2,3,4,5,6-d5 acid', 'HMS2092F18', 'HMS2267D03', 'HMS3652B03', 'Pharmakon1600-01503001', 'HY-N0216', 'Tox21_202403', 'Tox21_300180', 'NSC758203', 's4161', 'Benzoic acid, ReagentPlus(R), 99%', 'AKOS000119619', 'BS-3752', 'CCG-213088', 'DB03793', 'NSC-758203', 'ACIDUM BENZOICUM [WHO-IP LATIN]', 'Benzoic acid, >=99.5%, FCC, FG', 'USEPA/OPP Pesticide Code: 009101', 'Benzoic acid, ACS reagent, >=99.5%', 'NCGC00091886-01', 'NCGC00091886-02', 'NCGC00091886-03', 'NCGC00091886-05', 'NCGC00254112-01', 'NCGC00259952-01', 'TIAPROFENIC ACID IMPURITY D [EP]', 'Benzoic acid, USP, 99.5-100.5%', 'BP-30148', 'SMR001252220', 'SY009192', 'SY236257', 'Benzoic acid, tested according to Ph.Eur.', 'SBI-0206720.P001', 'Benzoic acid, SAJ first grade, >=99.5%', 'B0062', 'B2635', 'CS-0008257', 'NS00008785', 'SW219833-1', 'Benzoic acid, natural, >=99.5%, FCC, FG', 'Benzoic acid, SAJ special grade, >=99.5%', 'Benzoic acid, Vetec(TM) reagent grade, 98%', 'EN300-18007', 'Benzoic acid, meets USP testing specifications', 'Benzoic acid, purified by sublimation, >=99%', 'C00180', 'C00539', 'D00038', 'D85168', 'MEFENAMIC ACID IMPURITY D [EP IMPURITY]', 'AB00949635_05', 'AB00949635_06', 'A835250', 'A934445', 'Benzoic Acid Zone Refined (number of passes:20)', 'Q191700', 'SR-05000001919', 'Benzoic acid, puriss. p.a., ACS reagent, 99.9%', 'SR-05000001919-1', '0BE368DC-6DE6-4927-AECF-E4BB2968A4A0', 'GLYCOPYRRONIUM BROMIDE IMPURITY D [EP IMPURITY]', 'Melting point standard 121-123C, analytical standard', 'METRONIDAZOLE BENZOATE IMPURITY C [EP IMPURITY]', 'Z57127480', 'F2191-0092', 'HYDROUS BENZOYL PEROXIDE IMPURITY B [EP IMPURITY]', 'Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard', 'Benzoic acid, Standard for quantitative NMR, TraceCERT(R)', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY I [EP]', 'Benzoic acid, European Pharmacopoeia (EP) Reference Standard', 'Mettler-Toledo Calibration substance ME 18555, Benzoic acid', 'Benzoic acid, for calorimetrical determination (approx. 26460 J/g)', 'Benzoic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9', 'SS Benzoic Acid, 2000 mug/mL in dichloromethane, analytical standard', 'Benzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)', '14322-82-8', 'Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%', 'Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)', 'Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)', 'ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading', 'phenyl formic acid', 'Benzoic acid-2,3,4,5,6-d5', 'Benzoic acid Natural', 'Benzoic Acid USP', 'Natural Benzoic Acid', 'Benzoic acid-[13C7]', 'Benzoic Acid-[18O2]', 'STK301730', 'DB-029471', 'FT-0622705', 'FT-0662569', 'FT-0662570', 'FT-0770591', 'benzoic acid', 'Benzoic acid', '65-85-0']	122.036779	1.33009	missing	mcebio	pluskal_mce_1D3_F12_id
SRBFZHDQGSBBOR-IOVATXLUSA-N	SRBFZHDQGSBBOR	OC1COC(O)C(O)C1O	OC1OC[C@@H](O)[C@H](O)[C@H]1O	D-Xyl	['D-Xyl', 'D-Xylopyranose', 'D-Xylopyranoside', 'D-Xylose', 'Xyl', 'Xylopyranose', 'Xylopyranoside', 'Xylose', 'Xyloside', '(3R,4S,5R)-oxane-2,3,4,5-tetrol', '7261-26-9', 'D-xylopentose', '10257-31-5', 'CHEBI:53455', 'Xylopyranose (6CI,7CI,8CI,9CI)', '50855-32-8', 'Xylomed', 'DTXCID903745', 'DTXSID0023745', 'Xylo-Pfan', '(3R,4S,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol', 'rel-(3R,4S,5R)-Tetrahydro-2H-pyran-2,3,4,5-tetraol', 'Xylose, pure', 'D-(+)-Xylose, >=99%', '(3R,4S,5R)-Tetrahydro-2H-pyran-2,3,4,5-tetraol', 'D Xylose', 'xylo-pentose', 'BRN 1562108', 'AI3-19010', 'Xylose (USP)', 'Xylo-Pfan (TN)', 'Epitope ID:114701', 'SCHEMBL39891', 'MLS001361339', 'CHEMBL502135', 'cid_135191', 'BDBM16234', 'CHEBI:18222', 'CHEBI:65327', 'SRBFZHDQGSBBOR-IOVATXLUSA-N', 'D-(+)-Xylose, analytical standard', 'Tox21_302055', 'MFCD00064360', 'AKOS025401342', 'D-(+)-Xylose, BioXtra, >=99%', 'D-(+)-Xylose, puriss., 98.5%', 'CAS-58-86-6', 'D-(+)-Xylose, 99%, natural sourced', 'NCGC00165998-01', 'NCGC00255319-01', 'AC-11300', 'AS-11757', 'SMR000857378', 'CS-0083551', 'C00181', 'D06346', 'EN300-118961', 'G72648', 'D-(+)-Xylose, SAJ special grade, 98.0-101.0%', 'F8887-9207', 'WURCS=2.0/1,1,0/(a212h-1x_1-5)/1/', 'Xylose, European Pharmacopoeia (EP) Reference Standard', 'Z1255356270', 'Xylose, United States Pharmacopeia (USP) Reference Standard', 'D-(+)-Xylose, BioUltra, >=99.0% (sum of enantiomers, HPLC)', 'Wood sugar', 'D(+)-XYLOSE', 'WURCS=2.0/1,1,0/[a212h-1x_1-5]/1/', '58-86-6', 'D-(+)-Xylose; (+)-Xylose; Wood sugar', 'D-Xyl', 'Xylose', '58-86-6']	150.052823	-2.5823000000000005	missing	mcebio	pluskal_mce_1D3_F12_id
SXHOZMKCSIRFRM-UHFFFAOYSA-N	SXHOZMKCSIRFRM	Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1	Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1	SCHEMBL18818234	['SCHEMBL18818234', 'PD157409', 'Mitochondrial respiration-IN-1 (hydrobromide)', 'HY-131453A', 'Mitochondrial respiration-IN-1 hydrobromide', 'CS-0141875', 'SCHEMBL18818234', 'Mitochondrial respiration-IN-1 (hydrobromide)', None]	446.133813	4.421900000000004	positive	mcebio	pluskal_mce_1D3_F12_id
WAAPEIZFCHNLKK-UFBFGSQYSA-N	WAAPEIZFCHNLKK	NC(=O)C1CC2(NC(=O)NC2=O)c2c(ccc(F)c2)O1	NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2c(ccc(F)c2)O1	Fidarestat	"['Fidarestat', '136087-85-9', 'Aldos', 'Snk 860', 'SNK-860', 'Fidarestat [INN]', 'CHEMBL84446', ""(2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE"", 'DTXSID4046654', '8SH8T1164U', ""(+)-(2S,4S)-6-Fluoro-2',5'-dioxospiro(chroman-4,4'-imidazolidine)-2-carboxamide"", ""(2S,4S)-6-fluoro-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-2-carboxamide"", 'FID', ""(2S,4S)-6-fluoro-2',5'-dioxospiro[chromane-4,4'-imidazolidine]-2-carboxamide"", 'SK 860', 'Aldos (TN)', 'Fidarestat (JAN/INN)', 'UNII-8SH8T1164U', 'SNK860', 'NCGC00167477-01', '(S,S)-fidarestat', ""(2S,4S)-6-Fluoro-2',5'-dioxospiro(3,4-dihydro-2H-1-benzopyran-4,4'-imidazolidine)-2-carboxamide"", 'FIDARESTAT [MI]', 'FIDARESTAT [JAN]', 'SCHEMBL48827', ""Spiro(4H-1-benzopyran-4,4'-imidazolidine)-2-carboxamide, 6-fluoro-2,3-dihydro-2',5'-dioxo-, (2S-cis)-"", 'DTXCID2026654', 'BDBM16512', 'BCP07501', 'Tox21_112481', 'AKOS016011245', 'DB02021', ""(2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide"", 'AS-84120', 'BS160360', ""Spiro(4H-1-benzopyran-4,4'-imidazolidine)-2-carboxamide, 2,3-dihydro-2',5'-dioxo-6-fluoro-, (2S-cis)-"", ""Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2-carboxamide,6-fluoro-2,3-dihydro-2',5'-dioxo-, (2S,4S)-"", 'HY-105185', 'CAS-136087-85-9', 'CS-0025231', 'NS00069198', 'D01842', 'D86149', 'J-521366', 'Q15633938', ""((2S,4S)-6-fluoro-2',5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide"", ""(2S,4S)-6-fluoro-2'',5''-dioxo-2,3-dihydrospiro[1-benzopyran-4,4''-imidazolidine]-2-carboxamide"", ""(2S,4S)-6-fluoro-2',5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide"", 'Fidarestat', 'Fidarestat', '136087-85-9']"	279.065534	-1.0203199999999992	negative	mcebio	pluskal_mce_1D3_F12_id
TWRNBUQZDSVURX-UHFFFAOYSA-N	TWRNBUQZDSVURX	CCN(CC)CCNC(=O)c1ncc(F)cc1	CCN(CC)CCNC(=O)c1ncc(F)cc1	Melanin probe-1	['Melanin probe-1', 'N-(2-(Diethylamino)ethyl)-5-fluoropicolinamide', '1420844-62-7', 'N-[2-(diethylamino)ethyl]-5-fluoropyridine-2-carboxamide', 'CHEMBL3546177', 'MFCD32693924', 'AKOS040756757', 'BS-47516', 'HY-136404', 'CS-0129184', 'D81656', 'Melanin probe-1', 'Melanin probe-1', '1420844-62-7']	239.14339	1.2375899999999995	positive	mcebio	pluskal_mce_1D3_F12_id
YYORGGAMBAZQIJ-UHFFFAOYSA-N	YYORGGAMBAZQIJ	COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccncc3)cs2)cc1	COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccncc3)cs2)cc1	mTOR inhibitor-8	['mTOR inhibitor-8', '2489196-70-3', 'EX-A8228', 'AKOS040755182', 'MS-28085', 'HY-131344', 'CS-0133446', 'G17650', '2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-pyridin-4-yl-1,3-thiazole', 'mTOR inhibitor-8', 'mTOR inhibitor-8', '2489196-70-3']	446.09681	4.890340000000004	missing	mcebio	pluskal_mce_1D3_F12_id
NYFQDUPIZKZQAX-UHFFFAOYSA-N	NYFQDUPIZKZQAX	O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1	O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1	CHEMBL4216092	['CHEMBL4216092', '1103928-13-7', 'TM 5275', 'TM5275free', 'TM 5275 free', 'SCHEMBL1798984', 'BCP30130', 'BDBM50454580', 'TM-5275', 'TM-5275;TM5275', 'NCGC00486932-02', '2-[4-(Diphenylmethyl)piperazinocarbonylmethoxyacetylamino]-5-chlorobenzoic acid', '1103926-82-4', 'TM5275 (sodium)', 'TM 5275 sodium salt', 'TM5275 sodium salt', 'TM5275 sodium', '1103926-82-4 (sodium)', 'sodium 2-(2-(2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy)acetamido)-5-chlorobenzoate', '5-Chloro-2-[[2-[2-[4-(Diphenylmethyl)-1-piperazinyl]-2-oxoethoxy]acetyl]amino]benzoic acid sodium salt', 'TM-5275 sodium salt', 'SCHEMBL1799855', 'EX-A2546', 'AKOS032949732', 'CS-6891', 'sodium;2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate', 'AC-35465', 'AS-82374', 'TM5275 sodium salt, >=98% (HPLC)', 'HY-100447', 'D80580', 'CHEMBL4216092', 'TM5275 (sodium)', '1103926-82-4']	521.171749	3.382360000000002	both	mcebio	pluskal_mce_1D3_F12_id
SLXTWXQUEZSSTJ-UHFFFAOYSA-N	SLXTWXQUEZSSTJ	Cc1cc2c(cc1C1(c3ncc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C	Cc1cc2c(cc1C1(c3ncc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C	153559-76-3	['153559-76-3', 'LG 100268', 'lg100268', '6-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid', 'LG-100268', '6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropyl]-nicotinic acid', '6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid', 'AGN 192620', 'ALRT 268', 'LG 268', 'CD 3127', 'CHEMBL288436', 'UVU4X1103P', '6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID', 'LG2', 'LG-100268; LG 268; CD 3127', '6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]nicotinic acid', 'UNII-UVU4X1103P', 'DTXSID90165354', 'SLXTWXQUEZSSTJ-UHFFFAOYSA-N', 'LG268', 'LG-268', 'CD-3127', 'BIDD:PXR0022', '6-[1-(5,6,7,8-TETRAHYDRO-3,5,5,8,8-PENTAMETHYL-2-NAPHTHALENYL)CYCLOPROPYL]-3-PYRIDINECARBOXYLIC ACID', 'MLS006010752', 'SCHEMBL301213', 'ALRT-268', 'GTPL2808', 'BCP08283', 'LGD 1268', 'LGD-1268', 'BDBM50032671', 'MFCD01758574', 'AKOS025394395', 'AGN-192620', 'DB01941', 'LGD 100268', 'LGD-100268', '6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)cyclopropyl]nicotinic acid', 'NCGC00242489-01', 'NCGC00242489-02', '3-Pyridinecarboxylic acid, 6-(1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl)-', 'HY-15340', 'SMR004701705', 'SY274278', 'DB-025261', 'SC-211737', 'CS-0005972', 'NS00069509', 'D95592', 'LG100268, >=98% (HPLC)', 'A935146', 'J-009027', 'LG 100268 ; LG-100268', 'Q27080267', '6-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinicacid', '3-PYRIDINECARBOXYLIC ACID, 6-(1-(5,6,7,8-TETRAHYDRO-3,5,5,8,8-PENTAMETHYL-2-NAPHTHALENYL CYCLOPROPYL)-', 'FT-0670785', 'A14127', '153559-76-3', 'LG100268', '153559-76-3']	363.219829	5.188860000000005	positive	mcebio	pluskal_mce_1D3_F12_id
IAKHMKGGTNLKSZ-INIZCTEOSA-N	IAKHMKGGTNLKSZ	COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2	COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2	colchicine	['colchicine', '64-86-8', 'Colchisol', 'Colchineos', 'Colcin', 'Colchicinum', 'Colchicin', 'Colchicina', 'Condylon', 'Colsaloid', 'Colcrys', '7alphaH-Colchicine', 'Goutnil', 'Kolkicin', '(S)-colchicine', '(-)-colchicine', 'Colchysat', 'Mitigare', 'spindle poison', '7-alpha-H-Colchicine', 'NSC 757', 'CCRIS 691', 'Colchcine', 'NSC757', 'N-Acetyl trimethylcolchicinic acid methylether', 'HSDB 3044', 'NSC-757', 'UNII-SML2Y3J35T', '(S)-colchicina', '(S)-colchicin', 'EINECS 200-598-5', 'SML2Y3J35T', 'GLOPERBA', 'LODOCO', '(S)-N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide', 'N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide', 'DTXSID5024845', 'CHEBI:27882', 'AI3-31149', 'Colchicine [USP:JAN]', 'N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide', 'MFCD00078484', '(S)-Colchicine >95%', 'CHEMBL107', 'DTXCID204845', 'XD25', 'EC 200-598-5', 'MITIGARE COMPONENT COLCHICINE', 'PROBEN-C COMPONENT COLCHICINE', 'Benzo(a)heptalen-9(5H)-one, 7-acetamido-6,7-dihydro-1,2,3,10-tetramethoxy-', 'Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-', 'COLBENEMID COMPONENT COLCHICINE', 'Colchicine [JAN]', 'COLCHICINE COMPONENT OF MITIGARE', 'Colchicin [German]', 'COLCHICINE COMPONENT OF PROBEN-C', 'NCGC00025125-07', 'COLCHICINE COMPONENT OF COLBENEMID', 'Colchicina [Italian]', 'Colchicine (USP:JAN)', 'COLCHICINE (MART.)', 'COLCHICINE [MART.]', 'COLCHICINE (USP-RS)', 'COLCHICINE [USP-RS]', 'COLCHICINE (EP IMPURITY)', 'COLCHICINE [EP IMPURITY]', 'COLCHICINE (EP MONOGRAPH)', 'COLCHICINE [EP MONOGRAPH]', 'COLCHICINE (USP MONOGRAPH)', 'COLCHICINE [USP MONOGRAPH]', 'Colstat', 'N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide', 'Colchicine; Thiocolchicoside Impurity A', 'Acetamide, N-((7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-', 'Acetamide, N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]-', 'Colchicine (TN)', 'N-[(7s)-1,2,3,10-Tetramethoxy-9-Oxo-6,7-Dihydro-5h-Benzo[d]heptalen-7-Yl]ethanamide', '(S)-N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)ACETAMIDE', '30512-31-3', 'ACETAMIDE, N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)-,(S)-', 'LOC', 'SMR000058323', '7alpha-H-Colchicine', 'BENZO(A)HEPTALENE, ACETAMIDE DERIV.', '7.alpha.H-Colchicine', 'SR-01000075794', 'SR-01000597576', 'Colchicine conformational isomer', '4lzr', 'Acetamide,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(.alpha.)heptalen-7-yl)-', 'Acetamide,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[.alpha.]heptalen-7-yl)-', 'MPC-004', 'N-((7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo(a)heptalen-7-yl)acetamide', 'N-((7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)- acetamide', 'CAS-64-86-8', 'Prestwick_695', 'COLCHICENOS', 'COLCIGEL', 'COLCHICINUM 4x', 'Spectrum_000842', 'Tocris-1364', '4o2b', 'COLCHICINE [MI]', 'Prestwick0_000363', 'Prestwick1_000363', 'Prestwick2_000363', 'Prestwick3_000363', 'Spectrum2_000075', 'Spectrum3_000362', 'Spectrum4_000298', 'Spectrum5_000787', 'COLCHCINE [VANDF]', 'COLCHICINE [HSDB]', 'COLCHICINUM [HPUS]', 'Colchicine (JP17/USP)', 'UPCMLD-DP065', 'C 9754', 'SCHEMBL8469', 'Colchicine Tablets 0.5 mg', '7JX9WZ3SJ5', 'COLCHICINE [WHO-DD]', 'COLCHICINE [WHO-IP]', 'N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]acetamide', 'Lopac0_000310', 'BSPBio_000485', 'BSPBio_002083', 'KBioGR_000856', 'KBioSS_001322', 'Colchicine (contains 5% Ethyl Acetate at maximum)', 'MLS001055448', 'MLS001304089', 'MLS002153786', 'DivK1c_000753', 'SPECTRUM1500205', 'SPBio_000289', 'SPBio_002406', 'COLCHICEINE METHYL ETHER', 'BPBio1_000535', 'GTPL2367', 'MEGxp0_001879', 'COLCHICINE [ORANGE BOOK]', 'UPCMLD-DP065:001', 'ACon1_000353', 'HMS502F15', 'KBio1_000753', 'KBio2_001322', 'KBio2_003890', 'KBio2_006458', 'KBio3_001303', 'NINDS_000753', 'HMS1569I07', 'HMS1920A08', 'HMS2091G16', 'HMS2096I07', 'HMS2231C05', 'HMS3260N22', 'HMS3713I07', 'Pharmakon1600-01500205', 'COLCHICINUM [WHO-IP LATIN]', 'Colchicine, >=96.0% (HPLC)', 'Tox21_110947', 'Tox21_201547', 'Tox21_300582', 'Tox21_500310', 'BDBM50014846', 'CCG-39910', 'NSC756702', 'NSC813203', 's2284', 'AKOS001582887', 'Colchicine, >=95% (HPLC), powder', 'Tox21_110947_1', 'CS-1141', 'DB08117', 'LP00310', 'NSC-756702', 'NSC-813203', 'SDCCGMLS-0066633.P001', 'SDCCGSBI-0050298.P006', 'IDI1_000753', 'N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[.alpha.]heptalen-7-yl)-acetamide', 'NCGC00025125-01', 'NCGC00025125-02', 'NCGC00025125-03', 'NCGC00025125-04', 'NCGC00025125-05', 'NCGC00025125-06', 'NCGC00025125-08', 'NCGC00025125-09', 'NCGC00025125-10', 'NCGC00025125-11', 'NCGC00025125-12', 'NCGC00025125-13', 'NCGC00025125-14', 'NCGC00025125-15', 'NCGC00025125-18', 'NCGC00025125-20', 'NCGC00025125-33', 'NCGC00169157-01', 'NCGC00169157-02', 'NCGC00169157-03', 'NCGC00254359-01', 'NCGC00259096-01', 'NCGC00260995-01', 'AS-13686', 'COL-PROBENECID COMPONENT COLCHICINE', 'HY-16569', 'NCI60_041659', 'SBI-0050298.P004', 'COLCHICINE IMPURITY B [EP IMPURITY]', 'COLCHICINE COMPONENT OF COL-PROBENECID', 'EU-0100310', 'FT-0603187', 'MLS001055448-02', 'NS00002718', '(-)-N-', 'C-7100', 'C07592', 'D00570', 'M01514', 'binds to tubulin; inhibits microtubular assembly', 'SR-01000075794-1', 'SR-01000075794-3', 'SR-01000075794-6', 'SR-01000075794-7', 'SR-01000597576-1', 'SR-01000597576-3', 'BRD-K00259736-001-06-5', 'BRD-K00259736-001-10-7', 'N-ACETYLTRIMETHYLCOLCHICINIC ACID METHYL ETHER', 'WLN: L B677 MV&T&J CO1 DO1 EO1 JMV1 NO1', 'N-ACETYL TRIMETHYLCOLCHICINIC ACID, METHYL ETHER', 'Benzo[a]heptalen-9(5H)-one,7-dihydro-1,2,3,10-tetramethoxy-', 'Colchicine, (European Pharmacopoeia (EP) Reference Standard)', 'Colchicine, United States Pharmacopeia (USP) Reference Standard', 'Colchicine, BioReagent, plant cell culture tested, >=95% (HPLC)', 'N-((7S)-5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo', '7-Acetamido-6,7-dihydro-1,2,3,10-tetramethoxy-benzo(a)heptalen-9(5H)-one', 'Colchicine, Pharmaceutical Secondary Standard; Certified Reference Material', '7-ACETAMIDO-6,7-DIHYDRO-1,2,3,10-TETRAMETHOXYBENZO(A)HEPTALEN-9(5H)-ONE', 'Colchicine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'N-((7S)-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo(a)heptalen-7-yl))acetamide', 'N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)-ACETAMIDE', 'N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide', '(1e)-N-[(7s)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl] ethanimidic acid', 'ACETAMIDE, N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)', 'N-((7S)-5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZ(A)HEPTALEN-7-YL)-ACETAMIDE', 'N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(ALPHA)HEPTALEN-7-YL)-ACETAMIDE', 'N-[(7S,12aP)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide', 'colchicine', 'Colchicine', '64-86-8']	399.168188	1.4324100000000004	positive	mcebio	pluskal_mce_1D3_F13_id
GLZPCOQZEFWAFX-JXMROGBWSA-N	GLZPCOQZEFWAFX	CC(C)=CCCC(C)=CCO	CC(C)=CCC/C(C)=C/CO	GERANIOL	"['GERANIOL', '106-24-1', 'Geranyl alcohol', 'Lemonol', 'trans-Geraniol', '(E)-3,7-Dimethylocta-2,6-dien-1-ol', '(E)-Geraniol', '(2E)-3,7-dimethylocta-2,6-dien-1-ol', '(E)-Nerol', 'trans-3,7-Dimethyl-2,6-octadien-1-ol', 'Geraniol Extra', 'Geraniol alcohol', '(E)-3,7-Dimethyl-2,6-octadien-1-ol', 'beta-Geraniol', 't-geraniol', '2,6-Octadien-1-ol, 3,7-dimethyl-, (2E)-', '3,7-Dimethyl-trans-2,6-octadien-1-ol', 'Guaniol', 'Geraniol (natural)', '(2E)-3,7-Dimethyl-2,6-octadien-1-ol', '624-15-7', '2-trans-3,7-Dimethyl-2,6-octadien-1-ol', '3,7-Dimethyl-2,6-octadien-1-ol', '2E-geraniol', 'FEMA No. 2507', 'CHEBI:17447', '2,6-Octadien-1-ol, 3,7-dimethyl-, (E)-', 'NSC 9279', 'NSC-9279', '2,6-Dimethyl-2,6-octadien-8-ol', 'CCRIS 7243', 'HSDB 484', '2,6-Octadien-1-ol, 3,7-dimethyl-', '2,6-Octadien-1-ol, 3,7-dimethyl-, trans-', 'NSC9279', '3,7-dimethylocta-2,6-dien-1-ol', 'Geraniol-D6', '3,7-Dimethyl-2,6-octadien-1-ol, (E)-', 'EINECS 203-377-1', '(2E)-geraniol', 'UNII-L837108USY', 'BRN 1722456', 'trans-3,7-dimethyl-2,6-octadien-8-ol', 'DTXSID8026727', 'AI3-00206', 'L837108USY', 'MFCD00002917', '2,6-Dimethyl-trans-2,6-octadien-8-ol', 'DTXCID406727', 'EC 203-377-1', '4-01-00-02277 (Beilstein Handbook Reference)', 'Geraniol 1000 microg/mL in Isopropanol', 'trans-2,6-Dimethyl-2,6-octadien-8-ol', '3,7-Dimethyl-(E)-2,6-Octadien-1-ol', '2-trans-3,7-dimethyl-2,6-octadiene-1-ol', 'GERANIOL (MART.)', 'GERANIOL [MART.]', '3,7-Dimethyl-2,6-octadienol', 'racemic Geraniol', 'CAS-106-24-1', '66063-44-3', '1-Octanol, 3,7-dimethyl-, tetradehydro deriv.', 'EPA Pesticide Chemical Code 597501', 'palmarosa', 'Meranol', 'kansho-shochu', 'Basil', 'b-Geraniol', '.beta.-Geraniol', '|A-Geraniol', 'Geraniol (E)', 'EINECS 210-831-2', 'EINECS 269-750-6', 'Geraniol, 98%', 'ROSE OIL', '2,6-octadien-8-ol', 'GERANIOL [FHFI]', 'GERANIOL [HSDB]', 'GERANIOL [INCI]', 'GERANIOL [FCC]', 'GERANIOL [MI]', 'Spectrum5_001513', 'cis-3,6-octadien-1-ol', 'Epitope ID:181525', 'GERANIOL [WHO-DD]', 'trans-3,6-octadien-1-ol', '3,7-Dimethyloctan-1-ol, tetradehydro derivative', 'SCHEMBL19824', 'SCHEMBL19826', 'BSPBio_002919', 'Geraniol, analytical standard', 'CHEMBL25719', 'SPECTRUM1501132', '2, 3,7-dimethyl-, trans-', 'GTPL2467', '2, 3,7-dimethyl-,(Z)-', 'CHEBI:24221', 'FEMA 2507', 'geraniol natural (ex citronella)', 'HMS500J15', 'NCI9279', '2, 3,7-dimethyl-, (E)-', '2, 3,7-dimethyl-, (Z)-', 'Geraniol, >=97%, FCC, FG', 'Geraniol, natural, >=97%, FG', 'HMS1921H17', 'HY-N6952', 'NSC46105', 'Tox21_110010', 'Tox21_202386', 'Tox21_300136', '(E)-3,7-dimethyl-2,6-octadienol', 'BDBM50037023', 'CCG-37618', 'NCGC00013095', 's5530', 'WLN: Q2UY1&3UY1&1 -T', 'AKOS009031393', 'Tox21_110010_1', 'DB14183', 'LMPR0102010016', '(E)-3,7-dimethyl-2,6octadien-1-ol', 'IDI1_000193', 'USEPA/OPP Pesticide Code: 597501', '3,7-dimethyl-octa-2trans,6-dien-1-ol', 'NCGC00013095-01', 'NCGC00013095-02', 'NCGC00013095-03', 'NCGC00013095-04', 'NCGC00013095-05', 'NCGC00013095-06', 'NCGC00013095-07', 'NCGC00013095-08', 'NCGC00013095-10', 'NCGC00094905-01', 'NCGC00094905-02', 'NCGC00094905-03', 'NCGC00094905-04', 'NCGC00094905-05', 'NCGC00253926-01', 'NCGC00259935-01', 'AS-12880', 'Geraniol, Vetec(TM) reagent grade, 97%', 'LS-13866', 'Octadien-1-ol, 3,7-dimethyl-, (E)-', '(E)-3,7-dimethyl-octa-2,6-dien-1-ol', 'geraniol;2,6-dimethyl-2,6-octadien-8-ol', 'trans-3,7-Dimethy- octa-2,6-dien-1-ol', 'trans-3,7-Dimethyl octa-2,6-dien-1-ol', 'WLN: Q2UY1 & 3UY1 & 1-C', 'WLN: Q2UY1 & 3YU1 & 1-Z', '3,7-Dimethyl-(2E)-2,6-Octadien-1-ol', '2,6-Octadien-1-ol,3,7-Dimethyl-,(E)-', 'CS-0003478', 'G0027', 'NS00001866', '(2E)-3,7-Dimethyl-2,6-octadien-1-ol #', 'EN300-19327', 'C01500', 'E80768', 'EN300-349311', 'Q410836', 'SR-05000002389', 'Q-201154', 'SR-05000002389-1', 'BRD-K03568070-001-01-1', 'Q27109834', ""Flavor and Extract Manufacturers' Association No. 2507"", 'Z104473544', 'A884F9B1-42B7-4350-ACC7-8E71E86A9943', 'Geraniol 98', '3,7-dimethyl-trans-2,6-octadiene-1-ol', 'GERANIOL', 'Geraniol', '106-24-1']"	154.135765	2.6714000000000016	missing	mcebio	pluskal_mce_1D3_F13_id
BLGXFZZNTVWLAY-SCYLSFHTSA-N	BLGXFZZNTVWLAY	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4	Yohimbine	"['Yohimbine', '146-48-5', 'Yohimbin', 'Quebrachin', 'Corynine', 'Quebrachine', 'APHRODINE', 'Aphrosol', 'Yohimbic acid methyl ester', '(+)-Yohimbine', 'Actibine', 'Johimbin', 'Yohimbinum', 'EINECS 205-672-0', 'UNII-2Y49VWD90Q', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)-', 'BRN 0097276', '2Y49VWD90Q', 'CCRIS 9415', '17-Hydroxyyohimban-16-carboxylic acid methyl ester', 'DTXSID9040130', 'CHEBI:10093', 'methyl 17alpha-hydroxyyohimban-16alpha-carboxylate', 'CHEMBL15245', '17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester', 'DTXCID7020130', '(16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester', '4-25-00-01237 (Beilstein Handbook Reference)', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'YOHIMBINE CHLORIDE', 'CHEMBL537669', 'Yohimbine (DCF)', 'CAS-146-48-5', 'methyl hydroxy[?]carboxylate', 'trans-Quinolizidine yohimbine', 'Yohimbe bark', 'SR-01000075297', 'Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.', 'YohimbeHydrochloride', 'Amberlite CG 400', 'NSC19509', 'YOHIMBINE [MI]', 'Prestwick0_000584', 'Prestwick1_000584', 'Prestwick2_000584', 'Prestwick3_000584', 'Yohimban-16-alpha-carboxylic acid, 17-alpha-hydroxy-, methyl ester', 'YOHIMBINE [VANDF]', 'YOHIMBINUM [HPUS]', 'cid_6169', 'cid_8969', 'YOHIMBE HYDROCHLORIDE', 'YOHIMBINE [WHO-DD]', 'Lopac0_001210', 'SCHEMBL33954', 'BSPBio_000428', 'BSPBio_001236', 'GTPL102', 'KBioGR_000576', 'KBioSS_000576', 'MLS000728591', 'SPBio_002647', 'BPBio1_000472', 'Yohimbol-16alpha-carboxylic acid, methyl ester (6CI)', 'BCBcMAP01_000032', 'KBio2_000576', 'KBio2_003144', 'KBio2_005712', 'KBio3_001031', 'KBio3_001032', 'BLGXFZZNTVWLAY-SCYLSFHTSA-N', 'Bio1_000455', 'Bio1_000944', 'Bio1_001433', 'Bio2_000458', 'Bio2_000938', 'HMS1362N17', 'HMS1792N17', 'HMS1990N17', 'HMS2089G19', 'HMS2234C18', 'Tox21_110019', 'BDBM50013515', 'BDBM50203564', 'MFCD00005093', 'AKOS015902024', 'Tox21_110019_1', 'Yohimban-16-.alpha.-carboxylic acid, 17-.alpha.-hydroxy-, methyl ester', 'Yohimban-16alpha-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI)', 'CCG-205284', 'CS-5173', 'DB01392', 'GS-5751', 'SDCCGSBI-0051177.P002', 'IDI1_002213', 'MRF-0000020', 'SMP1_000320', 'NCGC00013260-01', 'NCGC00025018-05', 'NCGC00025018-06', 'NCGC00025018-07', 'NCGC00025018-10', 'NCGC00025018-11', 'NCGC00025018-17', 'HY-12715', 'SMR000470778', '17a-hydroxy-16a-methoxycarbonyl-yohimbane', 'NS00003970', 'C09256', 'D08685', 'H10057', 'EN300-19731915', 'Q412226', 'SR-01000075297-5', 'BRD-K35586044-001-02-6', 'BRD-K35586044-003-03-0', 'BRD-K35586044-003-11-3', '17.ALPHA.-HYDROXY-20-.ALPHA.-YOHIMBAN-16-.BETA.-CARBOXYLIC ACID, METHYL ESTER', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)- (9CI)', ""(1R,2S,4aR,13bS,14aS)-2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2'',3'':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester hydrochloride"", '103834-06-6', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate', '65-19-0', 'Yohimbine (Hydrochloride)', 'YOHIMBINE HYDROCHLORIDE', 'Antagonil', 'Yohimbine HCl', 'Yohimbe', 'Aphrodine hydrochloride', 'Yohimbine monohydrochloride', 'NB2E1YP49F', 'MFCD00012674', '17-Hydroxyyohimban-16-carboxylic acid methyl ester hydrochloride', 'NSC-19509', 'Yohimbin HCl', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrochloride', 'SMR000058527', 'Yohimbin hydrochloride [USP]', 'Yohimbin hydrochloride', 'SR-01000597896', 'EINECS 200-600-4', 'NSC 19509', 'UNII-NB2E1YP49F', 'Parkimbine', 'Aphrodyne', 'Gynimbine', 'Menolysin', 'Thybine', 'Tosanpin', 'Yobinol', 'Yohydrol', 'Yocon', 'AI3-60247', 'Dayto-Himbin', 'Yohimbine, HCl', 'Yohimbine hydrochloride [USP:BAN]', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride', 'Prestwick_961', 'Yohimbine-Hydrochloride', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, monohydrochloride, (16alpha,17alpha)-', 'MLS001306411', 'MLS001333983', 'Yohimbine hydrochloride (USP)', 'DTXSID40891272', 'HMS1569F10', 'Yohimbine hydrochloride (Antagonil)', ""(1R,2S,4aR,13bS,14aS)-methyl 2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate hydrochloride"", 'BCP19708', 'HY-N0127', 'NIH 9689', 'Tox21_501210', 'YOHIMBINE HYDROCHLORIDE [MI]', 's2373', 'AKOS015951349', 'CCG-208327', 'CS-5238', 'LP01210', 'YOHIMBINE HYDROCHLORIDE [MART.]', 'YOHIMBINE HYDROCHLORIDE [VANDF]', '17alpha-Hydroxy-20-alpha-yohimban-16-beta-carboxylic acid, methyl ester, hydrochloride', 'Yohimban-16-alpha-carboxylic acid, 17-alpha-hydroxy-, methyl ester, hydrochloride', 'Yohimban-16alpha-carboxylic acid, 17alpha-hydroxy-, methyl ester, monohydrochloride', 'YOHIMBINE HYDROCHLORIDE [USP-RS]', 'YOHIMBINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094457-01', 'NCGC00261895-01', 'AC-22571', 'AS-13939', 'YOHIMBINE HYDROCHLORIDE [GREEN BOOK]', 'Yohimbine hydrochloride, analytical standard', 'EU-0101210', 'SW199050-2', 'Y0002', 'YOHIMBINE HYDROCHLORIDE [EP MONOGRAPH]', 'D06671', 'Y 3125', 'YOHIMBINE HYDROCHLORIDE [USP MONOGRAPH]', 'Yohimbine hydrochloride, >=98% (TLC), powder', 'Q-201938', 'SR-01000075297-1', 'SR-01000597896-1', 'SR-01000597896-4', 'Q15680050', '17?-Hydroxyyohimban-16?-carboxylic acid methyl ester hydrochloride', 'Yohimbine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Yohimbine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '17.ALPHA.-HYDROXY-20-.ALPHA.-YOHIMBAN-16-.BETA.-CARBOXYLIC ACID, METHYL ESTER, HYDROCHLORIDE', 'methyl(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, hydrochloride (1:1), (16alpha,17alpha)-', 'Yohimbine', 'Yohimbine (Hydrochloride)', '65-19-0']"	354.194343	2.10926	positive	mcebio	pluskal_mce_1D3_F13_id
QXOPTIPQEVJERB-JQWIXIFHSA-N	QXOPTIPQEVJERB	Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1	Cc1c(CC[C@@H]2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1	446022-33-9	['446022-33-9', 'Pelitrexol', 'AG-2037', 'AG2037', 'AG 2037', 'DHT6E8M4KP', '(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid', '(2S)-2-(((5-(2-((6S)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydropyrido(2,3-d)pyrimidin-6-yl)ethyl)-4-methylthiophen-2-yl)carbonyl)amino)pentanedioic acid', 'Pelitrexol [USAN]', 'Pelitrexol [USAN:INN]', 'UNII-DHT6E8M4KP', '(2S)-2-[[[5-[2-[(6S)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]carbonyl]amino]pentanedioic acid', 'PELITREXOL [INN]', 'Pelitrexol (USAN/INN)', 'CHEMBL2107361', 'SCHEMBL13916067', 'DTXSID50196245', 'NSC767745', 'AG-2038', 'DB12757', 'NSC-767745', 'HY-14530', 'MS-28529', 'CS-0003432', 'D05400', 'Q27276401', '(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid', 'L-Glutamic acid, N-((5-(2-((6S)-2-amino-1,4,5,6,7,8-hexahydro-4-oxopyrido(2,3-d)pyrimidin-6-yl)ethyl)-4-methyl-2-thienyl)carbonyl)-', '446022-33-9', 'Pelitrexol', '446022-33-9']	463.152555	0.9066500000000012	positive	mcebio	pluskal_mce_1D3_F13_id
CYOHGALHFOKKQC-UHFFFAOYSA-N	CYOHGALHFOKKQC	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F	Selumetinib	['Selumetinib', '606143-52-6', 'AZD6244', 'ARRY-142886', 'AZD 6244', '5-[(4-BROMO-2-CHLOROPHENYL)AMINO]-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', 'AZD-6244', 'ARRY 142886', 'Selumetinib (AZD6244)', 'ARRY-886', 'selumetinibum', 'UNII-6UH91I579U', '5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide', '6UH91I579U', 'ARRY142886', 'Selumetinib [USAN:INN]', 'Koselugo', 'DTXSID3048944', 'CHEBI:90227', '5-(4-broMo-2-chlorophenylaMino)-4-fluoro-N-(2-hydroxyethoxy)-1-Methyl-1H-benzo[d]iMidazole-6-carboxaMide', 'CHEMBL1614701', 'DTXCID0028870', 'NSC 741O78', 'NSC741078', 'NCGC00189073-01', 'NCGC00189073-02', '1H-Benzimidazole-6-carboxamide, 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', '1H-Benzimidazole-6-carboxamide, 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', 'AZD6244 (Selumetinib)', '6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', '5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide', '6-[(4-bromo-2-chlorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', 'AZD 6244;5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide;6-(4-bromo-2-chlorophenylamino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-3H-benzo[d]imidazole-5-carboxamide', 'CAS-606143-52-6', 'C17H15BrClFN4O3', '3EW', '5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', 'SELUMETINIB [MI]', 'SELUMETINIB [INN]', 'Selumetinib (USAN/INN)', 'SELUMETINIB [USAN]', 'MEK inhibitor AZD6244', 'SELUMETINIB [WHO-DD]', 'SCHEMBL155456', 'GTPL5665', 'EX-A020', 'CYOHGALHFOKKQC-UHFFFAOYSA-N', 'BCPP000367', 'HMS3244G03', 'HMS3244G04', 'HMS3244H03', 'HMS3265K01', 'HMS3265K02', 'HMS3265L01', 'HMS3265L02', 'HMS3654O03', 'BCP01739', 'Tox21_113362', 'BDBM50355497', 'MFCD11977472', 'NSC800882', 's1008', 'AKOS015904255', 'Tox21_113362_1', 'BCP9000354', 'CCG-264774', 'CS-0059', 'DB11689', 'EX-8621', 'NSC-741078', 'NSC-800882', 'SB14707', 'NCGC00189073-07', '6-(4-bromo-2-chloro-anilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-benzimidazole-5-carboxamide', 'AC-25059', 'AM808016', 'AZD6244,Selumetinib, ARRY-142886', 'HY-50706', 'Selumetinib (ARRY142886/AZD6244)', 'AZD6244 (Selumetinib,ARRY-142886)', 'A8446', 'FT-0674552', 'NS00071922', 'SW202561-3', 'D09666', 'EN300-18166787', 'Q-101405', 'Q7448840', 'BRD-K57080016-001-01-9', '1H-BENZIMIDAZOLE-6-CARBOXAMIDE, 5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2- HYDROXYETHOXY)-1-METHYL-', '6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy -ethoxy)-amide', '6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide', '6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid(2-hydroxy-ethoxy)-amide', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxyethoxy)-amide', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid(2-hydroxyethoxy)-amide', '6-(4-bromo-2chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide', 'AZD6244 - Selumetinib', 'AZD6244; ARRY-142886', 'Selumetinib', 'Selumetinib', '606143-52-6']	456.000008	2.28125	both	mcebio	pluskal_mce_1D3_F13_id
CGIGDMFJXJATDK-UHFFFAOYSA-N	CGIGDMFJXJATDK	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O	indomethacin	['indomethacin', '53-86-1', 'indometacin', 'Indocin', 'Indomethacine', 'Indometacine', 'Indocid', 'Reumacide', 'Indomethazine', 'Metindol', 'Artrinovo', 'Confortid', 'Idomethine', 'Indomecol', 'Indomethacinum', 'Metartril', 'Methazine', 'Artrivia', 'Dolovin', 'Imbrilon', 'Indacin', 'Indomed', 'Indomee', 'Indoptol', 'Infrocin', 'Metacen', 'Sadoreum', 'Amuno', 'Inacid', 'Tannex', 'Indo-rectolmin', 'Inteban sp', 'Artracin', 'Durametacin', 'Indoptic', 'Inflazon', 'Mikametan', 'Lausit', 'Mezolin', 'Mobilan', 'Indo-tablinen', 'Indo-Lemmon', 'Indometacinum', 'Indometacyna', 'Indometicina', 'Indocin Sr', 'Indometacina', 'Aconip', '2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid', 'Indmethacine', 'Dolcidium', 'Elmetacin', 'Indomethine', 'Indorektal', 'Tivorbex', 'Catlep', 'Indoxen', 'Vonum', 'Indo-phlogont', 'Chibro-amuno', 'Bonidon Gel', 'Dolcidium PL', 'Rheumacin LA', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-', 'Osmosin', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid', 'CCRIS 3502', 'HSDB 3101', 'Indometacine [INN-French]', 'Indometacinum [INN-Latin]', 'Indometacina [INN-Spanish]', 'FLAM', 'Inteban', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid', 'NCI-C56144', 'UNII-XXE1CET956', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid', 'EINECS 200-186-5', 'XXE1CET956', 'MFCD00057095', 'Indometacin [INN]', 'NSC-757061', '1-(p-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid', 'BRN 0497341', 'USAN', 'Indomethacin (Indocid, Indocin)', 'CHEBI:49662', 'CHEMBL6', 'NSC-77541', 'IMN', 'Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-', 'Indomethacin [USAN:USP]', 'alpha-(1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl)acetic acid', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1h-indol-3-yl}acetic acid', 'N-p-Chlorbenzoyl-5-methoxy-2-methylindole-3-acetic acid', 'MLS000069402', 'DTXSID9020740', '(1-p-Chlorobenzoyl-5-methoxy-2-methylindol-3-yl)acetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indolylacetic acid', '1-(p-Chlorobenzoyl)-2-methoxy-3-methyl-1H-indole-3-acetic Acid', 'Indomet 140', 'EC 200-186-5', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid', '5-22-05-00239 (Beilstein Handbook Reference)', '{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid', 'NSC 757061', 'CAS-53-86-1', '1-p-Cloro-benzoil-5-metoxi-2-metilindol-3-acido acetico', 'NCGC00015562-18', 'Indomethancin', '1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid', 'Arthrexin', 'Bonidin', 'Bonidon', 'Indameth', 'Indomod', 'Miametan', 'SMR000058195', 'Indomo', 'Flexin continus', 'Hicin', 'Kwas 1-(p-chlorobenzoilo)-2-metylo-5-metoksy-3-indolilooctowy', 'Chrono-indicid', 'Chrono-indocid', 'Indometacyna [Polish]', 'Indometicina [Spanish]', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid', 'Indo-Spray', 'Indomethacin (USAN:USP)', 'Indolar SR', 'Indometacine (INN-French)', 'Indometacinum (INN-Latin)', 'Indometacina (INN-Spanish)', 'INDOMETACIN (MART.)', 'INDOMETACIN [MART.]', 'DTXCID50740', 'INDOMETHACIN (USP-RS)', 'INDOMETHACIN [USP-RS]', '1-(p-chlorobenzoyl)-2-methyl-5-methoxy-3-indoleacetic acid', '1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-Indole-3-acetic acid', 'INDOMETACIN (EP MONOGRAPH)', 'INDOMETACIN [EP MONOGRAPH]', 'INDOMETHACIN (USP MONOGRAPH)', 'INDOMETHACIN [USP MONOGRAPH]', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid', '(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETIC ACID', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}acetic acid', 'Indocin-SR', 'Indochron E-R', 'Indocin (TN)', 'ACEMETACIN IMPURITY B (EP IMPURITY)', 'ACEMETACIN IMPURITY B [EP IMPURITY]', 'Aconip (TN)', 'Indomethacin (USP)', 'NSC77541', 'Indocid (pharmaceutical)', 'SR-01000000014', 'Indomethacin & MAP-30', 'Indocollyre', 'Indonol', 'Innamit', 'IndomethacinER', 'Indomethacin ER', '2-{1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methylindol-3-yl}acetic acid', '4kyk', '(1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid', 'Indomethacin,(S)', 'Prestwick_597', 'INDREN', 'Indometacinum (Latin)', 'Opera_ID_56', 'Spectrum_000919', 'Tocris-1708', '1z9h', '1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-essigsaeure [German]', '1-p-Cloro-benzoil-5-metoxi-2-metilindol-3-acido acetico [Spanish]', 'Prestwick0_000272', 'Prestwick1_000272', 'Prestwick2_000272', 'Prestwick3_000272', 'Spectrum2_000970', 'Spectrum3_000468', 'Spectrum4_000018', 'Spectrum5_000868', 'INDOMETACIN [JAN]', 'INDOMETHACIN [MI]', 'Lopac-I-7378', 'Kwas 1-(p-chlorobenzoilo)-2-metylo-5-metoksy-3-indolilooctowy [Polish]', 'CHRONO-INDOCID 75', 'MolMap_000032', 'UPCMLD-DP023', 'I 7378', 'Indometacin (JP17/INN)', 'INDOMETHACIN [HSDB]', 'INDOMETHACIN [USAN]', 'SCHEMBL9300', 'INDOMETHACIN [VANDF]', 'Indomethacin Extended-release', 'Lopac0_000692', 'Oprea1_686105', 'BSPBio_000144', 'BSPBio_001149', 'BSPBio_002176', 'INDOMETACIN [WHO-DD]', 'INDOMETACIN [WHO-IP]', 'Indomethacine impurity mixture', 'KBioGR_000395', 'KBioGR_000489', 'KBioSS_000489', 'KBioSS_001399', 'MLS001074194', 'MLS006011845', 'BIDD:GT0132', 'DivK1c_000271', 'SPECTRUM1500350', 'SPBio_000979', 'SPBio_002363', 'BPBio1_000160', 'GTPL1909', 'Indomethacin, >=99% (TLC)', 'UPCMLD-DP023:001', 'BDBM17638', 'CGIGDMFJXJATDK-UHFFFAOYSA-', 'HMS500N13', 'KBio1_000271', 'KBio2_000489', 'KBio2_001399', 'KBio2_003057', 'KBio2_003967', 'KBio2_005625', 'KBio2_006535', 'KBio3_000897', 'KBio3_000898', 'KBio3_001396', '1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-essigsaeure', 'C01EB03', 'M01AB01', 'M02AA23', 'S01BC01', 'Indomethacin - CAS 53-86-1', 'NINDS_000271', 'Bio2_000405', 'Bio2_000885', 'HMS1362I11', 'HMS1568H06', 'HMS1792I11', 'HMS1920F21', 'HMS1990I11', 'HMS2089N19', 'HMS2091N09', 'HMS2095H06', 'HMS2231J10', 'HMS3262K05', 'HMS3268A14', 'HMS3374F07', 'HMS3403I11', 'HMS3414N13', 'HMS3430L03', 'HMS3649K17', 'HMS3655O04', 'HMS3678N11', 'HMS3712H06', 'HMS3747K21', 'HMS3884E08', 'INDOMETHACIN [ORANGE BOOK]', 'Indomethacin-d4(chlorobenzoyl-d4)', 'Pharmakon1600-01500350', 'BCP18951', 'Indomethacin, >=99.0% (TLC)', 'Tox21_113109', 'Tox21_201791', 'Tox21_300266', 'Tox21_500692', 'AC-532', 'CCG-40186', 'HB4422', 'INDOMETACINUM [WHO-IP LATIN]', 'NSC757061', 's1723', 'AKOS000592893', 'Tox21_113109_1', 'AT13679', 'DB00328', 'Indometacin 1.0 mg/ml in Acetonitrile', 'KS-5255', 'LP00692', 'SDCCGSBI-0050670.P005', 'IDI1_000271', 'IDI1_002160', 'NCGC00015562-01', 'NCGC00015562-02', 'NCGC00015562-03', 'NCGC00015562-04', 'NCGC00015562-05', 'NCGC00015562-06', 'NCGC00015562-07', 'NCGC00015562-08', 'NCGC00015562-09', 'NCGC00015562-10', 'NCGC00015562-11', 'NCGC00015562-12', 'NCGC00015562-13', 'NCGC00015562-14', 'NCGC00015562-15', 'NCGC00015562-16', 'NCGC00015562-17', 'NCGC00015562-19', 'NCGC00015562-20', 'NCGC00015562-21', 'NCGC00015562-22', 'NCGC00015562-24', 'NCGC00015562-25', 'NCGC00015562-40', 'NCGC00024135-02', 'NCGC00024135-04', 'NCGC00024135-05', 'NCGC00024135-06', 'NCGC00024135-07', 'NCGC00024135-08', 'NCGC00024135-09', 'NCGC00024135-10', 'NCGC00024135-11', 'NCGC00024135-12', 'NCGC00024135-13', 'NCGC00024135-14', 'NCGC00024135-15', 'NCGC00254075-01', 'NCGC00259340-01', 'NCGC00261377-01', 'BI166166', 'BP-30207', 'HY-14397', 'NCI60_041708', 'O-Desmethyl-des-4-chlorobenzoylacemetacin', 'SBI-0050670.P004', 'AB00052022', 'EU-0100692', 'FT-0603227', 'I0655', 'NS00000217', 'SW196768-5', 'EN300-16807', 'Indomethacin, meets USP testing specifications', 'BIM-0050670.0001', 'C01926', 'D00141', 'S00108', 'AB00052022-20', 'AB00052022-21', 'AB00052022_23', 'AB00052022_24', 'L000959', 'Q409231', 'Indomethacin, Antibiotic for Culture Media Use Only', 'Q-201239', 'SR-01000000014-2', 'SR-01000000014-4', 'SR-01000000014-6', '1-(4-Chlorobenzoyl)-5-methoxy-2-met hyl-1H-indole', 'BRD-K57222227-001-06-1', 'BRD-K57222227-001-18-6', 'BRD-K57222227-001-27-7', 'SR-01000000014-10', 'SR-01000000014-16', 'Z56784896', '1-p-chlorobenzoyl-2-methyl-5-methoxyindol-3-acetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindol-3-acetic acid', '1-(4-chloro-benzoyl)-5-methoxy-2-methyl-3-indolyl-acetic acid', '1-(4-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid', '1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indole-acetic acid', '1-(p-chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indol acetic acid', 'Indomethacin, European Pharmacopoeia (EP) Reference Standard', 'N-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid', '1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1-H-indole-3-acetic acid', 'Indomethacin, United States Pharmacopeia (USP) Reference Standard', 'N-P-CHLOROBENZOYL-5-METHOXY-2-METHYLINDOLE-3-ACETIC ACID', '.alpha.-(1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl)acetic acid', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid #', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid & MAP-30', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl- (9CI)', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2 methylindol-3-yl}acetic acid', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2methylindol-3-yl}acetic acid', 'Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl- (8CI)', 'Indomethacin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)', 'ACT02579', 'STL257874', 'DB-052413', 'indomethacin', 'Indomethacin', '53-86-1']	357.076786	2.8723600000000005	negative	mcebio	pluskal_mce_1D3_F13_id
CWXYHOHYCJXYFQ-UHFFFAOYSA-N	CWXYHOHYCJXYFQ	O=C(O)CCNC(=O)c1ccccc1	O=C(O)CCNC(=O)c1ccccc1	Betamipron	['Betamipron', '3440-28-6', '3-benzamidopropanoic acid', 'Benzoyl-beta-alanine', 'N-Benzoyl-beta-alanine', '3-Benzamidopropionic acid', 'Betamipron [INN:JAN]', 'N-(phenylcarbonyl)-beta-alanine', '3-(phenylformamido)propanoic acid', '3-(Benzoylamino)propionic acid', 'CS-443', 'N-Benzoyl-.beta.-alanine', 'NSC-192714', 'MLS000069643', 'CHEMBL1231530', 'DTXSID0045626', 'MFCD00037293', 'NCGC00018241-04', 'SMR000058183', '3W0M245736', 'DTXCID8025626', 'Betamipronum', 'beta-Alanine, N-benzoyl-', 'Betamipronum [INN-Latin]', 'CAS-3440-28-6', 'BRN 2212769', 'Betamipron, INN', 'UNII-3W0M245736', 'n-benzoyl--alanine', 'Spectrum_001630', 'Benzoyl-.beta.-alanine', 'BETAMIPRON [MI]', 'Betamipron (JAN/INN)', 'BETAMIPRON [INN]', 'BETAMIPRON [JAN]', 'Opera_ID_1673', 'Spectrum2_000434', 'Spectrum3_001214', 'Spectrum4_000635', 'Spectrum5_001432', 'N-Benzoyl-beta-alanine #', 'Benzoyl-dl-.beta.-alanine', 'Betamipron (JP17/INN)', 'BETAMIPRON [MART.]', 'Cambridge id 5117019', 'N-Benzoyl-b-alanine, 9CI', 'BETAMIPRON [WHO-DD]', 'Oprea1_327957', 'BSPBio_002628', 'CBDivE_001204', 'KBioGR_001250', 'KBioSS_002110', '3-Benzoylamino-propionic acid', '4-09-00-00796 (Beilstein Handbook Reference)', 'SCHEMBL605899', 'SPECTRUM1504244', 'SPBio_000448', 'SCHEMBL20548456', 'CHEBI:31278', 'KBio2_002110', 'KBio2_004678', 'KBio2_007246', 'KBio3_002128', 'HMS1577C12', 'HMS1922H19', 'HMS2235A09', 'HMS3370D05', 'HMS3652F09', 'Pharmakon1600-01504244', 'HY-B1127', 'Tox21_110845', 'BBL000483', 'BDBM50344964', 'CCG-39973', 'NSC192714', 'NSC758708', 's4191', 'STK288042', '3-(BENZOYLAMINO)PROPANOIC ACID', 'AKOS000263883', 'Tox21_110845_1', 'CS-4674', 'NSC 192714', 'NSC 758708', 'NSC-758708', 'NCGC00018241-01', 'NCGC00018241-02', 'NCGC00018241-03', 'NCGC00018241-05', 'NCGC00018241-07', 'NCGC00021511-03', 'NCGC00021511-04', 'AS-13812', 'SY052093', 'SBI-0207055.P001', 'DB-014712', 'B0099', 'NS00120873', 'SW100974-2', 'EN300-05873', 'D01331', 'D70180', 'AB00384351_13', 'AB00384351_14', 'A874993', 'SR-01000000193', 'Q4897351', 'SR-01000000193-2', 'BRD-K82142815-001-02-7', 'BRD-K82142815-001-12-6', 'Z56854345', 'BYA', 'n-benzoyl-b-alanine', 'Benzoyl-b-alanine', 'ALBB-010043', 'FT-0679640', 'A14818', 'N-Benzoyl-β-alanine', 'Betamipron', 'Betamipron', '3440-28-6']	193.073893	0.83639	negative	mcebio	pluskal_mce_1D3_F13_id
GPLOTACQBREROW-JKOJIDNYSA-N	GPLOTACQBREROW	O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2c(O)c(=O)cc(C3Oc4cc(O)cc(O)c4CC3O)cc12)c1cc(O)c(O)c(O)c1	O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c2c(O)c(=O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc12)c1cc(O)c(O)c(O)c1	Q51617468	['Q51617468', '30462-34-1', 'Theaflavin-3-gallate', 'Q51617468', 'Theaflavin-3-gallate', '30462-34-1']	716.137735	-2.1561000000000003	missing	mcebio	pluskal_mce_1D3_F13_id
UXDXPNBXKOIRKE-UHFFFAOYSA-N	UXDXPNBXKOIRKE	CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1	CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1	ASP6432 free acid	['ASP6432 free acid', 'ASP-6432 Free acid', 'SCHEMBL10319958', 'A6692WL27N', '1282545-18-9', '4-Thiazolecarboxamide, 2-[[(3,5-dimethoxy-4-methylbenzoyl)(3-phenylpropyl)amino]methyl]-N-[(ethylamino)sulfonyl]-', '2-[[3,5-Dimethoxy-4-methylbenzoyl(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)thiazole-4-carboxamide', '1282549-08-9', 'ASP6432', 'potassium;[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]-(ethylsulfamoyl)azanide', 'CID 138454774', 'HY-120478', 'CS-0078140', 'ASP6432 free acid', 'ASP6432', '1282549-08-9']	560.176327	2.129649999999999	both	mcebio	pluskal_mce_1D3_F13_id
XSTBUOHORFUCIB-UHFFFAOYSA-N	XSTBUOHORFUCIB	NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(=O)CCC3=O)cc2n1	NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(=O)CCC3=O)cc2n1	mGluR2 antagonist 1	['mGluR2 antagonist 1', '1432728-49-8', '7-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide', 'CHEMBL3892073', 'SCHEMBL14919352', 'XSTBUOHORFUCIB-UHFFFAOYSA-N', 'BDBM212860', 'AKOS040756802', 'MS-26137', 'HY-133555', 'CS-0128097', 'G17476', 'US9278960, 2-7', 'mGluR2 antagonist 1', 'mGluR2 antagonist 1', '1432728-49-8']	377.11757	1.8709400000000005	positive	mcebio	pluskal_mce_1D3_F13_id
VJGGHXVGBSZVMZ-QIZQQNKQSA-N	VJGGHXVGBSZVMZ	O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cc(Cl)ccc1	O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cc(Cl)ccc2)[C@H](O)C[C@@H]1O	cloprostenol	['cloprostenol', '(+)-Cloprostenol', '54276-21-0', '40665-92-7', 'Racemic cloprostenol', 'Cloprostenolum', 'Oestrophane', 'Dalmazin', 'Estrophan', 'Estrophane', 'R-Cloprostenol', 'Dalmaprost D', '(+-)-Cloprostenol', '(+/-)-Cloprostenol', 'Cloprostenol, (+)-', 'D-Cloprostenol', 'ICI 80996', 'EINECS 255-028-8', 'Cloprostenolum [INN-Latin]', '52EJR3Y9IN', 'UNII-4208238832', 'CHEMBL37853', 'DTXSID7048372', 'CLOPROSTENOL, (+/-)-', '(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid', 'Cloprostenolum (INN-Latin)', '(Z)-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5Z)-', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (5Z)-', 'Oestrophan', 'Estrofan', '15-epi Cloprostenol', 'CLOPROSTENOL [INN]', 'Cloprostenol [INN:BAN]', 'UNII-52EJR3Y9IN', 'Dalmazin (veterinary)', 'cloprostenol-(+/-)', 'CLOPROSTENOL [MI]', 'BSPBio_001579', 'SCHEMBL123595', 'GTPL1894', 'DTXCID3028346', 'DTXSID50860575', 'CHEBI:177470', 'VJGGHXVGBSZVMZ-QIZQQNKQSA-N', 'HMS1791O21', 'HMS1989O21', 'HMS3402O21', 'HMS3648H06', '16-(m-Chlorophenoxy)-17,18,19,20-tetranorprostaglandin F2alpha', '54276-22-1', 'EX-A3213', 'BDBM50085910', 'AKOS015964975', 'AC-6104', 'CS-7779', 'DB11507', 'IDI1_034049', 'NCGC00161343-01', 'NCGC00161343-02', 'NCGC00161343-03', '(+-)-(Z)-7-((1R*,2R*,3R*,5S*)-2-((E)-(3R*)-4-(3-Chlorophenoxy-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptensaeure', '1ST11380', 'AC-24773', 'MS-27481', 'HY-107381', 'G60924', 'SR-01000946503', 'SR-01000946503-1', '(+)-16-m-chlorophenoxy tetranor Prostaglandin F2alpha', 'BRD-K17850764-001-02-6', 'BRD-K17850764-236-03-6', 'BRD-K17850764-236-08-5', 'Q27076117', '16-(M-CHLOROPHENOXY)-17,18,19,20-TETRANORPROSTAGLANDIN F2.ALPHA.', '(+/-)-(Z)-7-((1R*,2R*,3R*,5S*)-2-((E)-(3R*)-4-(M-CHLOROPHENOXY)-3-HYDROXY-1-BUTENYL)-3,5-DIHYDROXYCYCLOPENTYL)-5-HEPTENOIC ACID', '(Z)-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoicacid', '(Z)-7-{(1R,2R,3R,5S)-2-[(E)-(R)-4-(3-Chloro-phenoxy)-3-hydroxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl}-hept-5-enoic acid', '100786-10-5', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (5Z)-rel-', '5-HEPTENOIC ACID, 7-((1R,2R,3R,5S)-2-((1E,3S)-4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTEN-1-Y))-3,5-DIHYDROXYCYCLOPENTYL)- (5Z)-REL-', '5-Heptenoic acid, 7-(2-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (1-alpha-(Z),2-beta-(1E,3R*),3-alpha,5-alpha)- (+-)-', '5-HEPTENOIC ACID, 7-(2-(4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTENYL)-3,5-DIHYDROXYCYCLOPENTYL)-, (1A(Z),2B(1E,3R*),3.ALPHA.,5.ALPHA.),- (+/-)-', '7-{2-[4-(3-Chloro-phenoxy)-3-hydroxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl}-hept-5-enoic acid', 'REL-(5Z)-7-((1R,2R,3R,5S)-2-((1E,3R)-4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTEN-1-YL)-3,5-DIHYDROXYCYCLOPENTYL)-5-HEPTENOIC ACID', 'cloprostenol', '(+)-Cloprostenol', '54276-21-0']	424.165266	2.7325900000000014	both	mcebio	pluskal_mce_1D3_F14_id
GLVAUDGFNGKCSF-UHFFFAOYSA-N	GLVAUDGFNGKCSF	Sc1c2[nH]cnc2ncn1	Sc1c2[nH]cnc2ncn1	50-44-2	['50-44-2', '6-Mercaptopurine', 'mercaptopurine', 'Purinethol', 'Mercapurin', '6-Thiopurine', 'Leukerin', 'Leupurin', 'Mercaleukin', '7H-purine-6-thiol', '6-Thioxopurine', 'Puri-Nethol', 'Purinethiol', 'Ismipur', 'Mern', '6-Thiohypoxanthine', '6-Mercaptopurin', '6-Purinethiol', 'Purimethol', '9H-Purine-6-thiol', '6-MP', '1,9-dihydro-6H-purine-6-thione', 'Purine-6-thiol', '3H-Purine-6-thiol', '6 MP', 'Mercaleukim', '3,7-dihydropurine-6-thione', '1,7-Dihydro-6H-purine-6-thione', 'Hypoxanthine, thio-', 'Mercaptopurine (6-MP)', 'Mercaptopurine anhydrous', 'Mercaptopurin', 'Mercaptopurina', 'Mercaptopurinum', 'Merkaptopuryna', '6H-Purine-6-thione, 1,7-dihydro-', 'Xaluprine', '6-Merkaptopurin', 'Purine, 6-mercapto-', '9H-Purine-6(1H)-thione', 'Purine-6(1H)-thione', 'NCI-C04886', '7-Mercapto-1,3,4,6-tetrazaindene', '1H-Purine, 6-mercapto-', 'NSC 755', 'U-4748', '1,9-dihydropurine-6-thione', 'Purixan', 'Mercaptopurine;6-MP', 'NSC755', 'NSC-755', 'Mercaptopurine (INN)', '3,7-dihydro-6H-purine-6-thione', 'Purinethol (TN)', 'PKK6MUZ20G', '1H-purine-6(7H)-thione.', 'CHEBI:2208', 'DTXSID0020810', '157930-11-5', 'Mercaptopurine (VAN)', 'Mercaptopurin [German]', 'Merkaptopuryna [Polish]', '6-Merkaptopurin [Czech]', 'MERCAPTOPURINE [INN]', 'Mercaptopurine (anhydrous)', 'DTXCID00810', 'Mercaptopurinum [INN-Latin]', 'Mercaptopurina [INN-Spanish]', 'thiohypoxanthine', 'Purine-6-thiol, monohydrate', 'CAS-50-44-2', 'SMR000544948', 'Mercaptopurine, 6-', 'CCRIS 2761', 'HSDB 3235', 'SR-05000001925', '1194-62-3', 'EINECS 200-037-4', 'UNII-PKK6MUZ20G', 'NCIMech_000025', '9H-Purin-6-yl hydrosulfide', 'a thiopurine', 'Mercaptopurine [USAN:USP:INN]', '157930-13-7', 'Spectrum_000921', 'Spectrum2_000060', 'Spectrum3_000491', 'Spectrum4_000857', 'Spectrum5_000950', 'M0063', 'H-Purine-6(1H)-thione', 'Azathioprine EP Impurity B', 'SCHEMBL3893', 'CHEMBL1425', 'BSPBio_001981', 'KBioGR_001493', 'KBioGR_002363', 'KBioSS_001401', 'KBioSS_002366', 'MERCAPTOPURINE [HSDB]', 'AG-670/31547064', 'MLS001066623', 'MLS001304020', 'MLS001304953', 'MLS006011869', 'DivK1c_000493', 'SPECTRUM1500387', 'SPBio_000219', '6-MERCAPTOPURINE [MI]', 'GTPL7226', 'SCHEMBL2790086', '7H-Purin-6-yl hydrosulfide #', '6-MERCAPTOPURINE [IARC]', 'SCHEMBL12683725', 'CHEBI:50667', 'CHEBI:94796', 'HMS501I15', 'KBio1_000493', 'KBio2_001401', 'KBio2_002363', 'KBio2_003969', 'KBio2_004931', 'KBio2_006537', 'KBio2_007499', 'KBio3_001481', 'KBio3_002842', '7-Mercapto-1,4,6-tetrazaindene', 'cMAP_000033', 'NINDS_000493', '6,7-dihydro-3H-purine-6-thione', 'HMS1920L07', 'HMS2091B20', 'HMS2236L06', 'HMS3259N03', 'HMS3369M05', 'HMS3651G07', 'HMS3713N10', 'HMS3747A17', 'HMS3872N13', 'Pharmakon1600-01500387', 'ACT11542', 'DISCONTINUED, see M225450', 'Tox21_111158', 'Tox21_202591', 'BDBM50423778', 'CCG-35344', 'CCG-39915', 'MFCD00233552', 'NSC759614', 'NSC817004', 's1305', 'SK5357', 'STK727062', 'STL257085', '6-Mercaptopurine, analytical standard', 'WLN: T56 BM DN FN HNJ ISH', 'AKOS000170222', 'AKOS000275858', 'AKOS005224624', 'AKOS008901311', 'AKOS016903205', 'Tox21_111158_1', 'AM81386', 'CCG-266232', 'CS-1499', 'DB01033', 'NC00613', 'NSC-817004', 'IDI1_000493', 'MERCAPTOPURINE ANHYDROUS [WHO-DD]', 'NCGC00091641-02', 'NCGC00091641-03', 'NCGC00091641-04', 'NCGC00091641-16', 'NCGC00094717-01', 'NCGC00094717-02', 'NCGC00094717-03', 'NCGC00094717-05', 'NCGC00094717-06', 'NCGC00188973-01', 'NCGC00188973-02', 'NCGC00260139-01', 'AC-11464', 'AS-13109', 'HY-13677', 'NCI60_041653', 'SMR004703503', 'SBI-0051437.P004', 'DB-026398', 'AZATHIOPRINE IMPURITY B [EP IMPURITY]', 'BB 0241023', 'FT-0621175', 'SW199090-2', 'EN300-61517', 'C01756', 'C02380', 'D04931', 'AB00171799_05', 'AB00641894-03', 'AB00641894-04', 'AB00641894_05', 'AB00876276-13', 'A828129', 'Q418529', 'SR-05000001925-1', 'SR-05000001925-2', 'W-105961', 'purine antimetabolite: inhibits nucleic acid replication', '1,9-Dihydropurine-6-thione DISCONTINUED, see M225450', 'Mercaptopurine; 7H-Purine-6-thiol; Azathioprine BP Impurity B', 'Mercaptopurine; 6-MP', '50-44-2', '6-Mercaptopurine', '50-44-2']	152.015667	0.1051699999999998	positive	mcebio	pluskal_mce_1D3_F14_id
IUJKKCRARYRWFG-UHFFFAOYSA-N	IUJKKCRARYRWFG	N=C(N)c1ccc(OCCCCCCCOc2ccc(C(=N)N)cc2)cc1	N=C(N)c1ccc(OCCCCCCCOc2ccc(C(=N)N)cc2)cc1	Heptamidine	"['Heptamidine', '94345-47-8', 'SBi4211', ""4,4'-[heptane-1,7-Diylbis(Oxy)]dibenzenecarboximidamide"", '4-[7-(4-carbamimidoylphenoxy)heptoxy]benzenecarboximidamide', ""4,4'-(Heptane-1,7-diylbis(oxy))dibenzimidamide"", '1,7-Bis(4-Carbamimidoyl-phenoxy)-heptane; Heptamidine', 'SBi4211 dimethanesulfonate', 'CHEMBL2206238', 'SCHEMBL14599630', 'AKOS040733371', 'HY-16918', 'CS-0012964', 'Q27458133', 'AZ3', '161374-55-6', 'Heptamidine (dimethanesulfonate)', 'Heptamidine dimethanesulfonate', ""4,4'-(Heptane-1,7-diylbis(oxy))dibenzimidamide dimethanesulfonate"", '4-[7-(4-carbamimidoylphenoxy)heptoxy]benzenecarboximidamide;methanesulfonic acid', 'HY-16918A', 'BS-46558', 'CS-0119536', 'E75179', 'SBi4211 dimethanesulfonateSBi4211 dimethanesulfonate', 'SBi4211 (dimethanesulfonate)', 'Heptamidine', 'Heptamidine (dimethanesulfonate)', '161374-55-6']"	368.221226	2.6288	missing	mcebio	pluskal_mce_1D3_F14_id
SIOXPEMLGUPBBT-UHFFFAOYSA-N	SIOXPEMLGUPBBT	O=C(O)c1ccccn1	O=C(O)c1ccccn1	picolinic acid	['picolinic acid', '98-98-6', '2-Picolinic acid', 'Pyridine-2-carboxylic acid', '2-Pyridinecarboxylic acid', '2-Carboxypyridine', 'o-Pyridinecarboxylic acid', 'alpha-Picolinic acid', 'alpha-Pyridinecarboxylic acid', 'PYRIDINECARBOXYLIC ACID', 'Acide picolique', 'Pyridine-carboxylique-2', 'MFCD00006293', '2-pyridine carboxylic acid', 'NSC 171', '32075-31-3', 'AI3-19242', 'PCL 016', 'Pyridinecarboxylic acid-(2)', 'QZV2W997JQ', 'CHEMBL72628', '.alpha.-Pyridinecarboxylic acid', 'DTXSID7031903', 'CHEBI:28747', 'NSC 21209', 'NSC-171', 'NCGC00165993-01', 'Nicogamol', 'Nikogamol', '2-pyridinecarboxylate', '88161-53-9', 'PLA', 'DTXCID5011903', 'Acide picolique [French]', 'CAS-98-98-6', 'SMR000814709', 'NSC21209', 'Pyridine-carboxylique-2 [French]', 'EINECS 202-719-7', 'UNII-QZV2W997JQ', 'BRN 0109595', 'picolinicacid', 'picolinic-acid', 'picolic acid', 'CCRIS 8307', '2-picolic acid', 'TOS-BB-0927', '2-Picolate', 'A-Picolinic acid', '6PC', 'pyridine carboxylic acid', 'pyridine-carboxylic acid', '2-pyridincarboxylic acid', 'pyridinium 2-carboxylate', 'a-Pyridinecarboxylic acid', '2-pyridine carboxic acid', 'Pyridine-A-carboxylic acid', '2-pyridine-carboxylic Acid', 'PICOLINIC ACID [MI]', 'Oprea1_485360', 'SCHEMBL36055', '5-22-02-00003 (Beilstein Handbook Reference)', 'MLS001335931', 'MLS001335932', 'Picolinic acid (PCL 016)', 'Phenyl-(2-pyridyl)acetonitrile', 'NSC171', 'SIOXPEMLGUPBBT-UHFFFAOYSA-', 'HMS2232K05', 'BCP26613', 'CS-D1196', 'HY-I0660', 'STR00111', 'Tox21_112282', 'Tox21_202953', 'BDBM50000407', 's6249', 'AKOS000119032', 'Tox21_112282_1', 'AB00685', 'AC-2105', 'AM81303', 'PS-4253', 'NCGC00165993-02', 'NCGC00260499-01', '2-Picolinic acid, ReagentPlus(R), 99%', 'BP-13036', 'BP-21456', 'NCI60_001382', 'SY001169', 'FT-0608336', 'NS00014903', 'P0421', 'EN300-18459', 'A15945', '2-Picolinic acid, Vetec(TM) reagent grade, 98%', 'Q416682', 'C9DF3EBC-98F0-4165-BE9A-92F8EE33CDBA', 'W-100058', 'Z57968195', 'F2191-0113', 'InChI=1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)', 'STL164340', 'DB-014967', 'picolinic acid', 'PCL 016', '98-98-6']	123.032028	0.7250899999999999	missing	mcebio	pluskal_mce_1D3_F14_id
YRBWLEAMGAGYBK-UHFFFAOYSA-N	YRBWLEAMGAGYBK	COc1c(OC)cc(-c2c3nc(NC4CC(C)(C)N(C)C(C)(C)C4)c(-c4ccccc4)c(N)n3nc2)cc1	COc1c(OC)cc(-c2c3nc(NC4CC(C)(C)N(C)C(C)(C)C4)c(-c4ccccc4)c(N)n3nc2)cc1	WF-47-JS03	['WF-47-JS03', 'CHEMBL4644274', '3-(3,4-dimethoxyphenyl)-N5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine', 'WF47JS03', 'GTPL10709', 'WF47-JS03', 'GLXC-26999', 'EX-A4380', 'BDBM50538514', 'compound 1 [Mathison et al., 2020]', 'MS-29562', 'HY-133551', 'CS-0128092', 'G17551', '2561413-77-0', '3-(3,4-dimethoxyphenyl)-5-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine', 'WF-47-JS03', 'WF-47-JS03', None]	514.305624	3.06571	positive	mcebio	pluskal_mce_1D3_F14_id
SDUQYLNIPVEERB-QPPQHZFASA-N	SDUQYLNIPVEERB	Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1	gemcitabine	"['gemcitabine', '95058-81-4', ""2'-Deoxy-2',2'-difluorocytidine"", ""2',2'-Difluorodeoxycytidine"", ""Cytidine, 2'-deoxy-2',2'-difluoro-"", 'dFdC', '103882-84-4', 'Gemcitabine free base', ""2',2'-difluoro-2'-deoxycytidine"", 'LY188011', '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '95058-81-4 (free base)', 'NSC 613327', 'B76N6SBZ8R', 'LY 188011', '4-Amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Gamcitabine', 'Gemcitabina', 'CHEBI:175901', 'DFdCyd', 'NSC-613327', 'Gemcitabinum', 'Folfugem', 'Gemcel', 'Zefei', 'GemLip', '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Gemcitabinum [INN-Latin]', 'Gemcitabina [INN-Spanish]', 'C9H11F2N3O4', 'Gemzar (hydrochloride)', 'SR-05000001491', 'Gemcitabine (USAN/INN)', 'UNII-B76N6SBZ8R', ""2',2'-DiF-dC"", 'Gemcitabine [USAN:INN:BAN]', 'CCRIS 8984', 'MFCD00869720', 'HSDB 7567', '2vpp', 'gemcitabine (Gemzar)', '4pd5', 'GEMCITABINE [MI]', 'GEMCITABINE [INN]', ""2'-Deoxy-.beta.-D-2',2'-difluorocytidine"", 'GEMCITABINE [HSDB]', 'GEMCITABINE [USAN]', 'CHEMBL888', 'GEMCITABINE [VANDF]', 'SCHEMBL4295', 'GEMCITABINE [WHO-DD]', 'GTPL4793', 'DTXSID3040487', ""2'deoxy-2',2'-difluorocytidine"", 'BCPP000219', 'BDBM429521', 'HMS2089P10', 'HMS3715N07', '2`-Deoxy-2`,2`-difluorocytidine', 'med.21724, Compound Gemcitabine', 'DL-215', 's1714', 'AKOS015920303', ""Cytidine, 2'-deoxy-2',2'-difluoro-2'-Deoxy-.beta.-D-2',2'-difluorocytidine"", 'BCP9000721', 'CCG-221183', 'CS-0643', 'DB00441', 'GS-3582', '4-Amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl) tetrahydrofuran-2-yl]-1H-pyrimidin-2-one', 'NCGC00168784-02', 'NCGC00168784-08', 'NCGC00168784-12', 'BP-58640', 'HY-17026', 'G0544', 'NS00000342', 'SW199649-2', 'C07650', 'D02368', 'EN300-267822', 'AB01274777-01', 'AB01274777-02', 'AB01274777_05', 'AB01274777_06', 'Q414143', 'J-001056', 'SR-05000001491-1', 'SR-05000001491-2', 'BRD-K15108141-001-04-1', 'Z1741982024', '4-AMINO-1-[(2R,4R,5R)-3,3-DIFLUORO-4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDRO-2-FURANYL]-2(1H)-PYRIMIDINONE', '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'GEMCITABINE HYDROCHLORIDE', 'LY-188011', '1-(2-deoxy-2,2-difluoro-|A-D-erythropentofuranosyl)cytosine', 'gemcitabine', 'Gemcitabine', '95058-81-4']"	263.071762	-0.7693200000000002	positive	mcebio	pluskal_mce_1D3_F14_id
CDAISMWEOUEBRE-UHFFFAOYSA-N	CDAISMWEOUEBRE	OC1C(O)C(O)C(O)C(O)C1O	OC1C(O)C(O)C(O)C(O)C1O	inositol	['inositol', 'myo-inositol', 'Scyllo-inositol', 'epi-Inositol', 'Muco-Inositol', 'Allo-inositol', 'i-Inositol', '87-89-8', 'meso-Inositol', 'D-chiro-Inositol', 'Neo-inositol', '643-12-9', '1L-Chiro-inositol', 'D-(+)-chiro-Inositol', 'cis-Inositol', '488-59-5', '1D-Chiro-inositol', 'Myoinositol', 'Scyllitol', 'Cyclohexane-1,2,3,4,5,6-hexaol', '6917-35-7', '488-58-4', 'cyclohexane-1,2,3,4,5,6-hexol', 'Quercinitol', '551-72-4', 'mesoinositol', 'Cocositol', 'Meat sugar', 'Myoinosite', 'Dambose', 'chiro-inositol', '41546-34-3', 'Inositene', 'Inositina', 'L-chiro-Inositol', 'Phaseomannite', 'Inosital', 'Inosite', 'Inositol, myo-', 'Iso-inositol', 'Cyclohexitol', 'Phaseomannitol', '643-10-7', 'Mesoinosit', 'Mesoinosite', 'Scyllite', 'Mesovit', 'Nucite', 'Mesol', '488-55-1', 'Cyclohexanehexol', 'D-chiro Inositol', 'Inositol, meso-', 'cis-1,2,3,5-trans-4,6-Cyclohexanehexol', 'D-myo-Inositol', '488-54-0', 'Bios I', 'Insitolum', 'Isoinositol', 'L-(-)-chiro-Inositol', '(-)-Inositol', '576-63-6', 'd-Inositol', 'L-Inositol', 'L-myo-Inositol', 'Inositol, allo-', 'Inositol, muco-', 'Inositol, i-', 'Inositol, scyllo-', 'Inositol (VAN)', 'alloinositol', 'neoinositol', 'Hexahydroxycyclohexane', 'Levoinositol', 'scyllo-Cyclohexanehexol', '1D-myo-Inositol', '1L-myo-Inositol', 'Inositol, cis-', 'Inositol, epi-', 'Inositol, neo-', 'epi-Cyclohexanehexol', '(+)-Inositol', '1,2,3,4,5,6-Cyclohexanehexol', '(-)-chiro-Inositol', 'ELND005', 'Rat antispectacled eye factor', '(1R,2R,3S,4R,5r,6S)-cyclohexane-1,2,3,4,5,6-hexaol', 'CCRIS 6745', '1,2,3,5-trans-4,6-Cyclohexanehexol, cis-', '38876-99-2', 'AZD 103', 'Chiro-inositol, (-)-', 'Inositol, myo', '(1R,2R,3S,4S,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', 'MFCD00077932', '(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol', '1,3,5/2,4,6-Hexahydroxycyclohexane', '(1R,2R,3R,4R,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', '1-L-chiro-Inositol', 'Inositol, D-chiro-', '(+)-Chiro-Inositol', 'CHEBI:17268', 'AI3-16111', 'NSC8101', '1,3,5/2,4,6-cyclohexanehexol', '1,2,3,5/4,6-Cyclohexanehexol', 'NSC 8101', 'NSC-8101', 'Chiro-inositol, (+)-', '(1R,2R,3R,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE', 'MFCD00065455', 'NSC-25142', 'NSC-55551', 'NSC404118', 'myo-Inositol;meso-Inositol', '1,2,3,4,5,6-Hexahydroxycyclohexane', 'NSC 404118', 'NSC-404118', 'J101.890F', 'J101.891D', '(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol', '63GQX5QW03', '8LQ63P85IC', '9O6Y5O4P9W', 'ELND-005', 'R1Y9F3N15A', '(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', 'DTXSID7023146', 'CHEBI:10642', 'CHEBI:23927', 'CHEBI:27372', 'CHEBI:27987', 'AZD-103', '4661D3JP8D', '6R79WV4R10', 'M94176HJ2F', 'Inositol (VAN8C', 'NSC45517', 'NSC55551', 'NSC55552', 'NSC-55552', 'NSC-55558', '1VS4X81277', 'NSC-103959', 'NSC-127230', 'INS', 'NCGC00159409-02', '(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol', '4L6452S749', '587A93P465', 'Inositol, myo- (8CI)', 'MYO-INOSITOL-1,2,3,4,5,6-D6', '1,3,4,5,6-Cyclohexanehexol', '1,3,5/4,6-Cyclohexanehexol', 'DTXCID2065254', '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol', '1,2,4/3,5,6-cyclohexanehexol', '(1R,2R,3S,4S,5S,6R)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL', 'rel-(1r,2r,3r,4r,5r,6r)-Cyclohexane-1,2,3,4,5,6-hexaol', 'rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', 'Mouse antialopecia factor', '1,2,3,4,5,6-Cyclohexanehexol #', 'cis-1,2,3,4,5,6-cyclohexanehexol', 'CAS-87-89-8', 'cis-1,3,5-trans-4,6-Cyclohexanehexol', 'SMR000857145', 'SMR000857319', 'SMR000857320', 'ELND 005', 'SR-05000001655', 'EINECS 201-781-2', 'inositols', 'UNII-63GQX5QW03', 'UNII-8LQ63P85IC', 'UNII-9O6Y5O4P9W', 'UNII-R1Y9F3N15A', 'Matezodambose', 'an inositol', 'Inositol [Nonspecific isomer]', 'UNII-4661D3JP8D', 'UNII-6R79WV4R10', 'UNII-M94176HJ2F', 'Muscle sugar', 'inositol myo-', 'UNII-1VS4X81277', '4irx', 'Inositol, chiro-', 'rac-chiro-inositol', 'UNII-4L6452S749', 'UNII-587A93P465', 'Inosital (TN)', 'Inositol (NF)', 'CBU', 'EINECS 207-681-5', 'EINECS 207-682-0', 'EINECS 209-000-7', 'EINECS 211-393-5', 'EINECS 211-394-0', 'EINECS 230-024-9', 'NSC 25142', 'EPIINOSITOL', '(+)-Epi-Inositol', 'CHIRO-INOSITOLS', 'allo-Inositol, 97%', 'Inositol [USAN:NF]', 'INOSITOL, MESO', 'Spectrum_001595', '2os9', 'INOSITOL [INCI]', 'INOSITOL [USAN]', 'INOSITOL [FCC]', 'INOSITOL [INN]', 'orthorhombic myo-inositol', 'D-(+)-Chiro Inositol', 'DL-CHIRO-INOSITOL', 'INOSITOL [MI]', 'INOSITOL (D)', 'INOSITOL (L)', 'INOSITOL [VANDF]', 'Spectrum3_001053', 'Spectrum4_001193', 'Spectrum5_000961', 'myo-Inositol, >=99%', 'INOSITOL [MART.]', 'bmse000102', 'bmse000103', 'bmse000113', 'bmse000901', 'bmse000922', 'Epitope ID:144993', 'INOSITOL [USP-RS]', 'INOSITOL [WHO-DD]', 'scyllo-Inositol, >=98%', 'SCHEMBL5831', 'SCHEMBL5832', 'SCHEMBL5969', 'NCIOpen2_008191', 'BSPBio_002606', 'KBioGR_001885', 'KBioSS_002075', 'MLS001332377', 'MLS001332378', 'MLS001335965', 'MLS001335966', 'MLS001335967', 'MLS001335968', 'SCHEMBL187278', 'SCHEMBL187397', 'SCHEMBL187796', 'SCHEMBL188106', 'SCHEMBL188237', 'SCHEMBL491333', 'SCHEMBL959404', 'SCHEMBL959405', 'CHEMBL278373', 'CHEMBL468154', 'GTPL4495', 'GTPL4645', 'GTPL4648', 'GTPL4649', 'MEGxp0_001817', 'SCHEMBL1055883', 'SCHEMBL4748543', 'SCHEMBL6378921', 'SCHEMBL6468882', 'SCHEMBL6791918', 'CHEMBL1222251', 'CHEMBL1231671', 'CHEMBL1950780', 'CHEMBL3976780', 'SCHEMBL12371461', 'SCHEMBL12377889', 'SCHEMBL12411898', 'SCHEMBL12711208', 'SCHEMBL12735687', 'SCHEMBL13058696', 'SCHEMBL13114115', 'SCHEMBL13114116', 'SCHEMBL13114128', 'SCHEMBL13207905', 'SCHEMBL13580047', 'SCHEMBL14542470', 'SCHEMBL21388397', 'ACon1_002457', 'CHEBI:22357', 'CHEBI:23311', 'CHEBI:24848', 'CHEBI:25492', 'CHEBI:27374', 'D-(+)-chiro-Inositol, 95%', 'KBio2_002075', 'KBio2_004643', 'KBio2_007211', 'KBio3_001826', 'L-(-)-chiro-Inositol, 95%', 'DTXSID30110000', 'DTXSID50905091', 'myo-Inositol, p.a., 98.0%', 'CDAISMWEOUEBRE-GNIYUCBRSA-N', 'CDAISMWEOUEBRE-GPIVLXJGSA-N', 'CDAISMWEOUEBRE-LOLGQZEGSA-N', 'CDAISMWEOUEBRE-NIPYSYMMSA-N', 'CDAISMWEOUEBRE-OQYPVSDDSA-N', '1,2,3,4,5/6-cyclohexanehexol', '1,2,3,4/5,6-cyclohexanehexol', '1,2,3/4,5,6-cyclohexanehexol', '1,2,4,5/3,6-cyclohexanehexol', 'DTXSID101028818', 'DTXSID101028820', 'DTXSID201028823', 'DTXSID301028826', 'DTXSID601028825', 'DTXSID901028824', 'HMS2091N13', 'HMS2230N03', 'HMS2235H05', 'HMS2235M23', 'HMS3369B06', 'HMS3369F20', 'HMS3373E05', 'Pharmakon1600-01500352', 'D-CHIRO-INOSITOL [USP-RS]', 'D-CHIRO-INOSITOL [WHO-DD]', 'BCP25172', 'HY-B1411', 'HY-N3021', 'MYO-INOSITOL [EP MONOGRAPH]', 'NSC25142', 'NSC55558', 'Tox21_111642', 'Tox21_302035', 'CCG-36096', 'cis-Inositol, >=98.0% (TLC)', 'MFCD00003863', 'MFCD00272608', 'MFCD00799555', 'MFCD00799556', 'MFCD01321249', 'NSC 55552', 'NSC 55558', 'NSC-45517', 'NSC103959', 'NSC127230', 'NSC757076', 's4530', 'epi-Inositol, >=98.0% (HPLC)', '1,2,3,4,5,6/0-cyclohexanetetrol', 'AKOS006240678', 'AKOS006332036', 'AKOS015895894', 'AKOS015912905', 'AKOS015912934', 'AKOS015960429', 'AKOS015960633', 'AKOS015994742', 'AKOS024318869', 'AKOS027320475', 'AKOS027327401', 'Tox21_111642_1', 'CS-4782', 'CS-W010757', 'CS-W017225', 'DB03106', 'DB13178', 'DB15350', 'HY-W010041', 'HY-W016509', 'HY-W021265', 'HY-W127726', 'J9.771C', 'KS-1284', 'KS-1420', 'NSC 103959', 'NSC 127230', 'NSC-757076', 'SB44732', 'SB45039', 'SB46764', 'SB46855', 'D-chiro-Inositol, >=98.0% (HPLC)', 'NCGC00159409-03', 'NCGC00159409-04', 'NCGC00159409-07', 'NCGC00169828-01', 'NCGC00178580-01', 'NCGC00178580-03', 'NCGC00255362-01', 'AC-11070', 'AS-10616', 'AS-68396', 'AS-68424', 'cyclohexane-1R,2R,3S,4S,5R,6S-hexol', 'LS-13189', 'NCI60_041778', 'SY060836', 'myo-Inositol, purum, >=98.0% (HPLC)', 'rac-chiro-1,2,3,4,5,6-cyclohexanehexol', 'SBI-0051369.P003', 'cis-1,2,4-trans-3,5,6-Cyclohexanehexol', 'HY-121962', 'J101.888D', 'J101.889B', 'J101.892B', 'myo-Inositol, for microbiology, >=99.0%', 'CS-0023004', 'CS-0039882', 'CS-0083766', 'CS-0185922', 'CS-0369552', 'FT-0627237', 'FT-0632208', 'FT-0632209', 'FT-0632730', 'FT-0652045', 'FT-0670351', 'FT-0670357', 'FT-0693444', 'FT-0693614', 'I0040', 'I0628', 'I0629', 'I0630', 'I0631', 'I0632', 'I0633', 'NS00007581', 'NS00074234', 'NS00079417', 'NS00079658', 'NS00080052', 'NS00080101', 'NS00080335', 'S6176', 'EN300-82941', 'myo-Inositol, BioUltra, >=99.5% (HPLC)', 'myo-Inositol, SAJ special grade, >=99.0%', 'myo-Inositol, Vetec(TM) reagent grade, 99%', 'C00137', 'C06151', 'C06152', 'C06153', 'C19891', 'D08079', 'D78450', 'D91187', 'D91188', 'D91189', 'E78671', 'EN300-658805', 'F19572', 'I-6500', 'M01914', 'T72516', 'AB00051982_13', 'EN300-7361851', 'EN300-7411506', 'A834712', 'A836375', 'A866896', 'EN300-19631206', 'EN300-19632288', 'EN300-25914216', 'Q407997', 'Q743661', 'Q-201583', 'Q2838375', 'Q2974313', 'Q3011024', 'Q3023527', 'Q3205874', 'Q3331426', 'Q3347078', 'Q3589114', 'SR-05000001655-1', 'SR-05000001655-5', 'W-202861', 'W-202862', 'W-203081', 'W-203168', 'W-203392', '1,2,4/3,5,6-Cyclohexane-1,2,3,4,5,6-hexol', '7B0CEF84-D9CE-4A88-AA7D-EC50C89387A5', '1D7A27BF-6060-4FA9-AC46-3BD18DBA406E', '220128F1-89BF-442D-AD6D-E6D1EA7BA625', 'Z1486007281', '(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2S,3r,4R,5S,6r)-cyclohexane-1,2,3,4,5,6-hexol', '(1R,2S,3s,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol', 'Inositol, United States Pharmacopeia (USP) Reference Standard', 'myo-Inositol, European Pharmacopoeia (EP) Reference Standard', '1,2,3,4,5,6-Cyclohexanehexol, (cis,cis,cis,trans,cis,trans)- #', '1,2,3,4,5,6-cyclohexanehexol, (1alpha,2alpha,3alpha,4beta,5alpha,6beta)', 'Inositol, Pharmaceutical Secondary Standard; Certified Reference Material', '1.ALPHA.,2.ALPHA.,3.BETA.,4.ALPHA.,5.BETA.,6.BETA.-CYCLOHEXANEHEXOL', '2H3', 'myo-Inositol, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture', 'Inositol NF 12', 'D-muco-Inositol', 'Inositol FCC', 'Epi-inositol, 98%', '1,2,3,4,5,6-Cyclohexanehexaol', 'D-myo-Inositol, Cell Culture Grade', 'STL453612', 'DB-051583', 'DB-051584', 'DB-054642', 'D-MYO-INOSITOL-1,2,5,6-TETRAPHOSPHATE SODIUM SALT', 'myo-Inositol; meso-Inositol', 'inositol', 'i-Inositol', '87-89-8']	180.063388	-3.834600000000001	negative	mcebio	pluskal_mce_1D3_F14_id
JBMWHNASOBPJQQ-WBMJQRKESA-N	JBMWHNASOBPJQQ	Cc1c(CC(=O)NCCCCC(NC(=O)C(C)N)C(=O)O)c(=O)oc2c1ccc(N)c2	Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2c1ccc(N)c2	D-Ala-Lys-AMCA	['D-Ala-Lys-AMCA', '375822-19-8', 'EX-A7121', 'AKOS040744055', 'HY-111956', 'CS-0094515', 'N2-D-Alanyl-N6-[(7-amino-4-methyl-2-oxo-2H-1-benzopyran-3-yl)acetyl]-L-lysine', 'D-Ala-Lys-AMCA (hydrochloride)', 'D-Ala-Lys-AMCA hydrochloride', 'HY-111956B', 'MS-28667', 'CS-0107380', 'D-Ala-Lys-AMCA', 'D-Ala-Lys-AMCA (hydrochloride)', None]	432.200885	0.4106600000000034	both	mcebio	pluskal_mce_1D3_F14_id
LOUPRKONTZGTKE-LHHVKLHASA-N	LOUPRKONTZGTKE	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1c2cc(OC)ccc2ncc1	quinidine	"['quinidine', '56-54-2', '(+)-Quinidine', 'Conquinine', 'Pitayine', 'Chinidin', 'Conchinin', '(8R,9S)-Quinidine', 'beta-Quinine', 'Quinidex', ""(9S)-6'-Methoxycinchonan-9-ol"", 'Kinidin', 'Conchinine', 'Cin-Quin', 'beta-Quinidine', 'chinidinum', 'quinidina', 'Quinicardine', 'Quinora', '(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 6'-methoxy-, (9S)-"", 'Chinidine', 'CHEBI:28593', 'alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol', '.beta.-Quinidine', 'UNII-ITX08688JL', 'Quinaglute', 'CCRIS 672', 'Quiniduran', 'Auriquin', 'HSDB 225', 'ITX08688JL', 'DTXSID4023549', 'Quinidine sulfate', 'NCI-C56246', 'EINECS 200-279-0', '6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', 'CHEMBL1294', 'Quinact', '(1S)-(6-Methoxyquinolin-4-yl)((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', 'DTXCID70819883', 'MFCD00135581', 'alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol (9S)-', '(9S)-6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', '(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol', ""(3'.alpha., 9S)-6'-Methoxycinchonan-9-ol"", 'QUINIDINE (MART.)', 'QUINIDINE [MART.]', '(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol', 'TCMDC-131239', '(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol', '(S)-(6-methoxyquinolin-4-yl)((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol', 'CAS-56-54-2', 'Chinidin [German]', '(S)-((2S,4S,5R)-5-ETHENYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(6-METHOXYQUINOLIN-4-YL)METHANOL', 'SMR000857275', 'Quinidine [BAN:NF]', 'Quinindine', ""(8R,9S)-6'-Methoxycinchonan-9-ol"", '(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo(2.2.2)oct-2-yl)-methanol', '(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol', 'Quinidine anhydrous', 'NCGC00159499-02', 'QDN', 'Quinidine, anhydrous', 'NSC10004', 'Quinidine (>85%)', 'QUINIDINE [MI]', 'QUINIDINE [HSDB]', 'Prestwick3_000280', 'QUINIDINE [VANDF]', 'bmse000511', 'Epitope ID:141803', 'QUINIDINE [WHO-DD]', 'SCHEMBL15943', 'BSPBio_000160', 'MLS001335913', 'MLS001335914', 'MLS002548869', 'BPBio1_000176', 'GTPL2342', 'SCHEMBL17537608', 'LOUPRKONTZGTKE-LHHVKLHASA-N', 'HMS2234L10', 'HMS3259O09', 'NCI-C56426', 'HY-B1751', 'Tox21_111720', 'Tox21_201110', '6-methoxy--(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', 'BDBM50121975', 'AKOS015920101', 'Tox21_111720_1', 'CCG-256507', 'CS-7812', 'DB00908', 'NC00478', 'SDCCGMLS-0066600.P001', 'NCGC00091231-01', 'NCGC00091231-02', 'NCGC00091231-03', 'NCGC00091231-04', 'NCGC00091231-18', 'NCGC00091231-29', 'NCGC00258662-01', 'AS-30538', 'QUININE SULFATE IMPURITY A [WHO-IP]', 'AB00514657', 'NS00098768', 'QUININE BISULFATE IMPURITY A [WHO-IP]', 'EN300-305202', 'AB01562940_01', 'QUININE SULFATE IMPURITY A [EP IMPURITY]', ""CINCHONAN-9-0L, 6'-METHOXY-, (95)-"", 'Q412496', 'W-109256', 'BRD-K59632282-052-01-5', 'BRD-K59632282-052-02-3', 'BRD-K70799801-311-02-7', 'Quinidine (may contain up to 15% of dihydroquinidine)', 'QUININE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', 'Quinidine, crystallized, >=98.0% (dried material, NT)', 'Z1741976976', 'QUININE BISULFATE HEPTAHYDRATE IMPURITY A [WHO-IP]', ""6'-METHOXY-ALPHA-(5-VINYL-2-QUINUCLIDINYL)-4-QUINOLINEMETHONOL"", 'Quinalan', 'Quinatime', 'ACT09863', 'quinidine', 'Quinidine', '56-54-2']"	324.183778	2.22766	positive	mcebio	pluskal_mce_1D3_F14_id
DQYRQFLRDJTHQM-UHFFFAOYSA-N	DQYRQFLRDJTHQM	CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1	CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1	RET-IN-3	"['RET-IN-3', '2414374-53-9', 'N1-(3-(Benzo[d][1,3]dioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-N3,N3-dimethylpropane-1,3-diamine', 'CHEMBL4561280', 'EX-A4382', 'BDBM50511674', 'MS-25173', 'HY-133553', 'CS-0128094', 'E75518', ""N-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N',N'-dimethylpropane-1,3-diamine"", 'RET-IN-3', 'RET-IN-3', '2414374-53-9']"	339.169525	0.58894	positive	mcebio	pluskal_mce_1D3_F15_id
STUWGJZDJHPWGZ-LBPRGKRZSA-N	STUWGJZDJHPWGZ	Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCCC2C(N)=O)n1	Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1	alpelisib	['alpelisib', '1217486-61-7', 'BYL-719', 'BYL719', 'Piqray', 'Vijoice', 'NVP-BYL719', 'BYL 719', 'UNII-08W5N2C97Q', 'Alpelisib (BYL719)', '08W5N2C97Q', '(S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide', 'Alpelisib [USAN:INN]', '1,2-Pyrrolidinedicarboxamide, N1-(4-methyl-5-(2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl)-2-thiazolyl)-, (2S)-', '1,2-PYRROLIDINEDICARBOXAMIDE, N1-[4-METHYL-5-[2-(2,2,2-TRIFLUORO-1,1-DIMETHYLETHYL)-4-PYRIDINYL]-2-THIAZOLYL]-, (2S)-', 'CHEMBL2396661', '(2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide', '(S)-Pyrrolidine-1,2-dicarboxylic acid 2-amide 1-(4-methyl-5-(2-(2,2,2-trifluoro-1,1-dimethylethyl)-pyridin-4-yl)thiazol-2-yl)amide', 'Alpelisib [INN]', '(2s)-N~1~-{4-Methyl-5-[2-(1,1,1-Trifluoro-2-Methylpropan-2-Yl)pyridin-4-Yl]-1,3-Thiazol-2-Yl}pyrrolidine-1,2-Dicarboxamide', '(S)-N1-(4-methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide.', 'alpelisibum', 'C19H22F3N5O2S', '4jps', '(2S)-1-N-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide', '(2S)-N1-(4-METHYL-5-(1-(1,1,1-TRIFLUORO-2-METHYLPROPAN-2-YL)PYRIDIN-4-YL)-1,3-THIAZOL-2-YL)PYRROLIDINE-1,2-DICARBOXAMIDE', '(2S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide', '(2S)-N1-{4-Methyl-5-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide', '(2S)-N1-{4-METHYL-5-[2-(1,1,1-TRIFLUORO-2-METHYLPROPAN-2-YL)PYRIDIN-4-YL]-1,3-THIAZOL-2-YL}PYRROLIDINE-1,2-DICARBOXAMIDE', '1LT', 'Alpelisib [USAN]', 'Piqray (TN)', '(2S)-N1-[4-Methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-2-thiazolyl]-1,2-pyrrolidinedicarboxamide', 'ALPELISIB [JAN]', 'ALPELISIB [MI]', 'ALPELISIB [WHO-DD]', 'Alpelisib (JAN/USAN/INN)', 'GTPL7955', 'SCHEMBL1911869', 'ALPELISIB [ORANGE BOOK]', 'CHEBI:93752', 'DTXSID70153355', 'EX-A405', 'L01XX65', 'STUWGJZDJHPWGZ-LBPRGKRZSA-N', 'BYL 719; BYL719', 'BDBM50436459', 'MFCD22417085', 'NSC765974', 'NSC800065', 's2814', 'AKOS022186315', 'CCG-269139', 'CS-0663', 'DB12015', 'NSC-765974', 'NSC-800065', 'NCGC00346717-03', 'NCGC00346717-06', 'NCGC00346717-12', '(2S)-N1-[4-Methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-2-thiazolyl]-1,2-pyrrolidine', 'AC-37083', 'AS-16349', 'HY-15244', 'Phosphoinositide 3-kinase Inhibitor BYL719', 'NS00072895', 'SW220128-1', 'cas:1217486-61-7;BYL-719', 'D11011', 'A855666', 'EN300-23810842', 'J-004627', 'Q27074391', '(2S)-N1-[4-Methyl-5-[2-(2,2,2-trifluoro-1,1-diMethylethyl)-4-pyridinyl]-2-thiazolyl]-1,2-pyrrolidinedicarboxaMide;Alpelisib', '(S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)-pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide', '1217486-47-9', 'alpelisib', 'Alpelisib', '1217486-61-7']	441.144631	2.96497	both	mcebio	pluskal_mce_1D3_F15_id
NNACHAUCXXVJSP-UHFFFAOYSA-N	NNACHAUCXXVJSP	Clc1ccc(CCCOCCCN2CCCCC2)cc1	Clc1ccc(CCCOCCCN2CCCCC2)cc1	Pitolisant	['Pitolisant', '362665-56-3', 'TIPROLISANT', 'wakix', '1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine', 'Pitolisant (BF2.649)', 'BF2.649', 'HBS-101', '1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidine', 'UNII-4BC83L4PIY', '1-(3-(3-(4-Chlorophenyl)propoxy)propyl)piperidine', '4BC83L4PIY', 'Piperidine, 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-', '3-(4-Chlorophenyl)propyl 3-piperidinopropyl ether', 'BF-2649', 'BF-2.649', 'CHEMBL462605', 'Wakix (TN)', '1-[3-[3-(4-Chlorophenyl)propoxy]propyl]-piperidinehydrochloride', 'PIPERIDINE, 1-(3-(3-(4-CHLOROPHENYL)PROPOXY)PROPYL)-', 'Pitolisant [INN]', 'pitolisantum', 'Tirolisant', 'Ozawade', 'tiprolisant [USAN]', 'PITOLISANT [MI]', 'Pitolisant (USAN/INN)', 'Pitolisant [USAN:INN]', 'PITOLISANT [USAN]', 'PITOLISANT [WHO-DD]', 'SCHEMBL117648', 'GTPL8924', 'DTXSID30957654', 'N07XX11', 'CHEBI:134709', 'NNACHAUCXXVJSP-UHFFFAOYSA-N', 'HMS3743C05', 'BCP13114', 'EX-A3601', 'BDBM50247053', 'MFCD18782650', 'AKOS028108820', 'CS-0666', 'DB11642', 'SB17037', 'NCGC00370823-03', 'AS-57273', 'HY-12199', 'NS00072045', 'D10749', 'BF2649; BF-2649; BF 2649; Pitolisant', 'EN300-7385525', 'A855975', 'Q426044', '1-[3-[3-(4-chlorophenyl)propoxy]propyl]-piperidine', 'DB-115766', '903576-44-3', 'Pitolisant (hydrochloride)', 'Pitolisant hydrochloride', 'Ciproxidine', 'BF 2649', 'Pitolisant HCl', 'BF 2649 hydrochloride', 'YV33CH63HI', 'Pitolisant hydrochloride [USAN]', '1-(3-(3-(4-Chlorophenyl)propoxy)propyl)piperidine hydrochloride', 'Piperidine, 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-, hydrochloride', '903576-44-3 (HCl)', 'Pitolisant hydrochloride (USAN)', '1-[3-[3-(4-Chlorophenyl)propoxy]propyl]-piperidine hydrochloride', '1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidine hydrochloride', 'Piperidine, 1-(3-(3-(4-chlorophenyl)propoxy)propyl)-, hydrochloride', 'BF 2.649', 'UNII-YV33CH63HI', 'SCHEMBL4591893', 'BF-2649 HYDROCHLORIDE', 'CHEMBL4164059', 'DTXSID50238098', 'Pitolisant;Ciproxidine; BF2649', 'AMY23423', 'BCP16427', 'EX-A1420', 'HY-12199B', 'PITOLISANT HYDROCHLORIDE [MI]', 's5926', 'AKOS024457784', 'CS-1501', 'SB17036', 'PITOLISANT HYDROCHLORIDE [WHO-DD]', 'AC-36017', 'AS-72196', 'PITOLISANT HYDROCHLORIDE [ORANGE BOOK]', 'C77058', 'D11490', 'A900088', 'Q27895485', '1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine;hydrochloride', '1-{3-[3-(4-Chlorophenyl)propoxy]propyl}piperidine monohydrochloride', 'PIPERIDINE, 1-(3-(3-(4-CHLOROPHENYL)PROPOXY)PROPYL)-, HYDROCHLORIDE (1:1)', 'Ciproxidine; BF 2649', 'Pitolisant', 'Pitolisant (hydrochloride)', '903576-44-3']	295.170292	4.110490000000003	positive	mcebio	pluskal_mce_1D3_F15_id
JLEBZPBDRKPWTD-TURQNECASA-O	JLEBZPBDRKPWTD	NC(=O)c1c[n+](C2OC(CO)C(O)C2O)ccc1	NC(=O)c1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1	nicotinamide riboside	['nicotinamide riboside', '1341-23-7', 'nicotinamide ribose', 'N-ribosylnicotinamide', 'nicotinamide-beta-riboside', 'nicotinamide ribonucleoside', 'ribosylnicotinamide', '3-Carbamoyl-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridin-1-ium', 'Pyridinium, 3-(aminocarbonyl)-1-beta-D-ribofuranosyl-', 'Niagen', '1-(beta-D-Ribofuranosyl)nicotinamide', '0I8H2M0L7N', 'CHEBI:15927', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide', '3-carbamoyl-1-beta-D-ribofuranosylpyridinium', 'TruNiagen', 'SRT647', 'SRT 647', 'SRT-647', 'N-ribosyl-nicotinamide', 'beta-nicotinamide D-riboside', 'UNII-0I8H2M0L7N', 'SCHEMBL938611', 'CHEMBL438497', 'DTXSID501010039', '1-(beta-D ribofuranosyl)nicotinamide', '1-b-D-ribosyl-3-Pyridinecarboxamide', 'AKOS040740858', 'NICOTINAMIDE RIBOSIDE [WHO-DD]', '1-beta-D-ribosyl-3-Pyridinecarboxamide', 'AM84366', 'DB14933', '1-beta-delta-ribosyl-3-Pyridinecarboxamide', 'HY-123033', 'CS-0080934', 'C03150', 'G70468', '3-(aminocarbonyl)-1-beta-d-ribofuranosylpyridinium', '3-(aminocarbonyl)-1-beta-D-ribofuranosyl-Pyridinium', 'BETA-nicotinamide ribose;Beta-Nicotinamide Riboside', 'Q3334152', '3-(aminocarbonyl)-1-beta-delta-ribofuranosyl-Pyridinium', 'Pyridinium, 3-(aminocarbonyl)-1-.beta.-D-ribofuranosyl-', '3-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1$l^{5}-pyridin-1-ylium', 'N-Ribosyl-Nicotinamide   New', '3-(aminocarbonyl)-1beta-d-ribofuranosylpyridinium', '23111-00-4', 'Nicotinamide riboside (chloride)', 'Nicotinamide riboside chloride', '3-Carbamoyl-1-((2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridin-1-ium chloride', '8XM2XT8VWI', 'Nicotinamide ribose chloride', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;chloride', 'ss-Nicotinamide riboside', 'UNII-8XM2XT8VWI', 'SRT647;NIAGEN', 'SCHEMBL17315043', 'MFCD27952781', 'HY-123033A', 'Nicotinamide riboside chloride [WHO-DD]', 'AC-29830', 'WS-00064', 'CS-0098615', 'F20757', 'F20758', 'A901913', 'EH-301 COMPONENT NICOTINAMIDE RIBOSIDE CHLORIDE', 'Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, chloride', 'Pyridinium, 3-(aminocarbonyl)-1--D-ribofuranosyl-, chloride (1:1)', 'Pyridinium, 3-(aminocarbonyl)-1-beta-D-ribofuranosyl-, chloride', 'PYRIDINIUM, 3-CARBAMOYL-1-.BETA.-D-RIBOFURANOSYL-, CHLORIDE', 'PYRIDINIUM, 3-(AMINOCARBONYL)-1-.BETA.-D-RIBOFURANOSYL-, CHLORIDE', '3-Carbamoyl-1-((2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridin-1-iumchloride', '3-Carbamoyl-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridinium chloride', 'nicotinamide riboside', 'Nicotinamide riboside (chloride)', '23111-00-4']	255.097548	-2.3702099999999984	missing	mcebio	pluskal_mce_1D3_F15_id
ITRJWOMZKQRYTA-RFZYENFJSA-N	ITRJWOMZKQRYTA	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	CORTISONE ACETATE	['CORTISONE ACETATE', 'Cortisone 21-acetate', '50-04-4', 'Cortone acetate', 'Incortin', 'Biocort acetate', 'Cortadren', 'Scheroson', 'Artriona', 'Cortisyl', 'Irisone acetate', 'Cortelan', 'Cortistab', 'Ricortex', 'Adreson', 'Corlin', 'Cortogen acetate', 'Compound E acetate', 'NSC 49420', 'Cortisone monoacetate', 'Pregn-4-ene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-', 'Cortisone, 21-acetate', 'Cortisone aceticum', 'Cortisone (acetate)', 'CCRIS 3661', 'Cortilen', '11-Dehydro-17-hydroxycorticosterone-21-acetate', '11-Dehydro-17-hydroxycorticosterone acetate', 'EINECS 200-006-5', 'UNII-883WKN7W8X', 'NSC-49420', '17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-acetate', '883WKN7W8X', 'DTXSID0022858', 'Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate', '21-(Acetyloxy)-17-hydroxypregn-4-ene-3,11,20-trione', 'Cortisone acetate [USP:JAN]', 'MLS000069478', 'CHEBI:3897', 'DTXCID502858', '17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate', 'NSC49420', 'MFCD00003609', 'NCGC00021191-07', 'Cortisone acetate (USP:JAN)', '21-Acetoxy-4-pregnen-17alpha-ol-3,11,20-trione', '17,21-Dihydroxypregn-4-ene-3,11,20-trione-21-acetate', '17alpha,21-dihydroxypregn-4-ene-3,11,20-trione acetate', 'CORTISONE ACETATE (MART.)', 'CORTISONE ACETATE [MART.]', '17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione 21-acetate', 'CORTISONE ACETATE (USP-RS)', 'CORTISONE ACETATE [USP-RS]', 'CAS-50-04-4', 'CORTISONE ACETATE (EP MONOGRAPH)', 'CORTISONE ACETATE [EP MONOGRAPH]', 'CORTISONE ACETATE (USP MONOGRAPH)', 'CORTISONE ACETATE [USP MONOGRAPH]', 'SMR000059124', 'Cortisone acetate (Cortone)', 'cortisoneacetate', 'cortisone-acetate', 'Acetate cortisone', 'Cortisyl artriona', '2-((8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'component of Neosone', 'Neosone (Salt/Mix)', 'Cortisone-21-acetate', '21-Acetoxy-17,alpha-hydroxy-3,11,20-triketopregnene-4', '21-Acetoxy-17,alpha-hydroxypregn-4-ene-3,11,20-trione', 'Cortone acetate (TN)', '4-Pregnene-17,alpha,21-diol-3,11,20-trione 21-acetate', 'SCHEMBL4501', 'CHEMBL1650', 'Lopac0_000271', 'MLS002207136', 'MLS002548859', 'CORTISONE ACETATE [JAN]', 'Cortisone acetate (JP17/USP)', 'Cortisone 21-acetate, >=99%', 'CORTISONE ACETATE [VANDF]', 'CORTISONE ACETICUM [HPUS]', 'HMS2235D24', 'HMS3259N19', 'HMS3260H04', 'CORTISONE ACETATE [WHO-DD]', 'BCP08487', 'CORTISONE 21-ACETATE [MI]', 'Tox21_113482', 'Tox21_500271', 'BDBM50455157', 'HY-17461A', 'LMST02030120', 'AKOS005267225', 'Tox21_113482_1', 'AC-6827', 'CCG-204366', 'CORTISONE ACETATE [ORANGE BOOK]', 'CS-1742', 'DB01380', 'LP00271', 'NC00677', 'SDCCGSBI-0050259.P002', 'NCGC00021191-03', 'NCGC00021191-06', 'NCGC00021191-08', 'NCGC00021191-09', 'NCGC00021191-16', 'NCGC00260956-01', '[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate', '2-((1S,10S,11S,15S,2R,14R)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0 .0<2,7>.0<11,15>]heptadec-6-en-14-yl)-2-oxoethyl acetate', 'AS-13692', 'EU-0100271', 'NS00006620', 'S2559', 'C08173', 'C90609', 'D00973', 'AB00384283-08', 'AB00384283_09', 'EN300-1709694', 'W-105993', 'BRD-K86161929-001-13-3', 'HYDROCORTISONE ACETATE IMPURITY D [EP IMPURITY]', 'Pregn-4-ene-3,20-trione, 21-(acetyloxy)-17-hydroxy-', 'Z2238899644', '17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate #', '21-Acetoxy-17.alpha.-hydroxy-3,11,20-triketopregnene-4', '21-Acetoxy-17.alpha.-hydroxypregn-4-ene-3,11,20-trione', '4-Pregnen-17.alpha.,21-diol-3,11,20-trione 21-acetate', '4-Pregnene-17alpha,21-diol-3,11,20-trione 21-acetate', 'Pregn-4-ene-3,20-trione, 17,21-dihydroxy-, 21-acetate', '4-Pregnene-17.alpha.,21-diol-3,11,20-trione 21-acetate', 'Cortisone acetate, European Pharmacopoeia (EP) Reference Standard', 'Cortisone acetate, United States Pharmacopeia (USP) Reference Standard', 'Cortisone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', '2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', '6alpha,9Difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate 17-Butyrate', '[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', 'CORTISONE ACETATE', 'Cortisone acetate', '50-04-4']	402.204239	2.560600000000001	both	mcebio	pluskal_mce_1D3_F15_id
RMHMFHUVIITRHF-UHFFFAOYSA-N	RMHMFHUVIITRHF	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1	pirenzepine	['pirenzepine', '28797-61-7', 'Gastrozepin', 'Pirenzepinum', 'Pirenzepina', 'Pirenzepin', '11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one', 'Pirenzepine (INN)', '11-((4-Methyl-1-piperazinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one', 'CHEMBL9967', '11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one', '5,11-Dihydro-11-((4-methyl-1-piperazinyl)acetyl)-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one', '6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 5,11-dihydro-11-((4-methyl-1-piperazinyl)acetyl)-', 'ACI-91', 'CHEBI:8247', 'DTXSID7023487', 'Bisvanil', '6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[2-(4-methyl-1-piperazinyl)acetyl]-', '3G0285N20N', 'NCGC00015836-08', 'Pirenzepinum [INN-Latin]', 'Pirenzepina [INN-Spanish]', 'PIRENZEPINE [INN]', 'Pirenzepine [INN:BAN]', 'DTXCID303487', 'MLS000069702', '5,11-Dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one', '6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-', '6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[(4-methyl-1-piperazinyl)acetyl]- (8CI,9CI)', 'CAS-28797-61-7', 'SMR000058502', 'EINECS 249-228-4', 'LS-519', 'BRN 0628987', 'UNII-3G0285N20N', 'Spectrum_001378', 'Tocris-1071', 'starbld0016668', 'PIRENZEPINE [MI]', 'Prestwick0_000129', 'Prestwick1_000129', 'Prestwick2_000129', 'Prestwick3_000129', 'Spectrum2_001417', 'Spectrum3_001453', 'Spectrum4_000437', 'Spectrum5_001344', 'Lopac-P-7412', 'PIRENZEPINE [VANDF]', 'Lopac0_000962', 'SCHEMBL41705', 'BSPBio_000178', 'BSPBio_002945', 'GTPL328', 'KBioGR_000794', 'KBioSS_001858', 'PIRENZEPINE [WHO-DD]', 'DivK1c_000127', 'SPBio_001494', 'SPBio_002117', 'BPBio1_000196', 'cid_185248', 'BDBM39341', 'KBio1_000127', 'KBio2_001858', 'KBio2_004426', 'KBio2_006994', 'KBio3_002445', 'WST-057', 'NINDS_000127', 'HMS2089K21', 'HMS3742E07', 'HMS3742G13', 'BCP12188', 'Tox21_110239', 'HY-17037A', 'PDSP1_000965', 'PDSP2_000949', 'AKOS015969751', 'Tox21_110239_1', 'CCG-205042', 'DB00670', 'SDCCGSBI-0050935.P004', 'IDI1_000127', 'NCGC00015836-01', 'NCGC00015836-02', 'NCGC00015836-03', 'NCGC00015836-04', 'NCGC00015836-05', 'NCGC00015836-06', 'NCGC00015836-07', 'NCGC00015836-09', 'NCGC00015836-10', 'NCGC00015836-12', 'NCGC00015836-19', 'NCGC00024297-02', 'NCGC00024297-04', 'NCGC00024297-05', 'SBI-0050935.P003', 'CAS-29868-97-1', 'AB00053603', 'CS-0013749', 'NS00006691', 'C07508', 'D08389', 'AB00053603-08', 'AB00053603_09', 'L000485', 'Q419550', 'BRD-K89375097-300-05-4', 'BRD-K89375097-300-06-2', '11-[2-(4-methylpiperazino)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;hydrochloride', '11-(2-(4-Methylpiperazin-1-yl)acetyl)-5,11-dihydro-6H-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one', '11-[(4-Methyl-1-piperazinyl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one #', '11-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;hydrochloride', '11-[2-(4-Methyl-piperazin-1-yl)-acetyl]-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one', '11-[2-(4-methylpiperazin-1-yl)-acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one', '11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;hydrochloride', '11-[2-(4-methylpiperazin-1-yl)ethanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;hydrochloride', '2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one', 'PirenzepineDihydrochlorideMonohydrate', 'Pirenzepine-[d8]', 'FT-0600051', 'FT-0673943', '29868-97-1', 'Pirenzepine (dihydrochloride)', 'Pirenzepine dihydrochloride', 'Pirenzepine hydrochloride', 'Pirenzepine HCl', 'Tabe', 'Pirenzepine 2HCl', 'LS 519 cl2', 'Pirenzepine, Dihydrochloride', 'Pirenzepinehydrochloride', 'LS519', '11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride', '10YM403FLS', 'LS-519CL2', 'LS-519 CL2', 'NSC-757846', '5,11-Dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride', 'Leblon', 'Maghen', '29868-97-1 (2HCl)', '5,11-Dihydro-11-((4-methyl-1-piperazinyl)acetyl)-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one dihydrochloride', '6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 5,11-dihydro-11-((4-methyl-1-piperazinyl)acetyl)-, dihydrochloride', 'Pirenzepine hydrochloride (USAN)', 'LS 519 dihydrochloride', 'PIRENZEPINE HYDROCHLORIDE [USAN]', 'CHEBI:32014', '11-(2-(4-methylpiperazin-1-yl)acetyl)-5H-benzo[e]pyrido[3,2-b][1,4]diazepin-6(11H)-one dihydrochloride', 'LS 519Cl2', 'SR-01000000220', 'EINECS 249-907-5', 'Pirenzepine hydrochloride [USAN:JAN]', 'UNII-10YM403FLS', 'Prestwick_400', '5,11-Dihydro-11-', 'SCHEMBL41704', '6,11-Dihydro-11-((4-methyl-1-piperazinyl)acetyl)-5H-pyrido(2,3-b)(1,4)benzodiazepin-6-on dihydrochlorid', 'SPECTRUM1501138', 'CHEMBL1531864', 'DTXSID50952328', 'HMS1568I20', 'HMS1921J05', 'BCP12435', 'Tox21_500962', 'CCG-38974', 'LS 519', 's3662', 'AKOS024456369', 'CS-6975', 'LP00962', 'LS 519 C12', 'NSC 757846', 'PIRENZEPINE DIHYDROCHLORIDE [MI]', 'NCGC00094263-01', 'NCGC00094263-02', 'NCGC00094263-03', 'NCGC00261647-01', 'PIRENZEPINE HYDROCHLORIDE [MART.]', 'PIRENZEPINE HYDROCHLORIDE [VANDF]', '5,11-Dihydro-11-((4-methylpiperazin-1-yl)acetyl)-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one dihydrochloride', 'AS-15182', 'HY-17037', 'DB-047664', 'PIRENZEPINE DIHYDROCHLORIDE [WHO-DD]', 'EU-0100962', 'FT-0619757', 'P2457', 'A51065', 'D01297', 'P 7412', 'J-017673', 'Pirenzepine dihydrochloride, >=98% (TLC), powder', 'SR-01000000220-2', 'SR-01000000220-4', 'SR-01000000220-7', 'Q27114749', '[(4-methyl-1-piperazinyl)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride', '11-(2-(4-Methylpiperazin-1-yl)acetyl)-5,11-dihydro-6H-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one dihydrochloride', '11-[2-(4-METHYL-1-PIPERAZINYL)-1-OXOETHYL]-5H-PYRIDO[2,3-B][1,4]BENZODIAZEPIN-6-ONE HYDRATE HCL', 'pirenzepine', 'Pirenzepine (dihydrochloride)', '29868-97-1']	351.169525	0.3628600000000009	missing	mcebio	pluskal_mce_1D3_F15_id
DDNCQMVWWZOMLN-IRLDBZIGSA-N	DDNCQMVWWZOMLN	CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41	CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41	vinpocetine	"['vinpocetine', '42971-09-5', 'Cavinton', 'Ceractin', 'Apovincaminic acid ethyl ester', 'Bravinton', 'Ethyl apovincamin-22-oate', 'Ultra-Vinca', 'TCV-3B', 'RGH 4405', 'Ethyl (+)-apovincaminate', 'Vinporal', 'cis-Apovincaminic acid ethyl ester', 'RGH-4405', 'Ethyl apovincaminate', 'Ethyl (+)-cis-apovincaminate', 'TCV 3B', '(+)-Apovincaminic acid ethyl ester', '(+)-cis-Apovincaminic acid ethyl ester', 'AY 27,255', '3-alpha,16-alpha-Apovincaminic acid ethyl ester', 'Eburnamenine-14-carboxylic acid ethyl ester', 'NSC-760093', 'CHEMBL71752', 'AY-27,255', 'MLS000069635', 'DTXSID5023740', '543512OBTC', 'MFCD00211233', '(41S,13aS)-ethyl 13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', 'Eburnamenine-14-carboxylic acid, ethyl ester, (3a,16a)-', 'NCGC00018204-09', 'Vinpocetinum', 'AY-27255', 'SMR000058241', 'Eburnamenine-14-carboxylic acid, ethyl ester, (3alpha,16alpha)-', 'ethyl (41S,13aS)-13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', 'Vinpocetinum [INN-Latin]', 'DTXCID903740', ""Apovincaminate d'ethyle"", ""Apovincaminate d'ethyle [French]"", 'SR-01000075633', 'EINECS 256-028-0', 'BRN 0900803', 'Vinpocetin', 'UNII-543512OBTC', 'Vinpocetine (JAN/USAN/INN)', 'Vinpocetine-ethyl apovincaminate', 'Ethyl apovincamin', '3A,16A-Apovincaminic acid ethyl ester', 'NCGC00016854-03', 'Vinpocetine [USAN:INN:BAN:JAN]', 'Prestwick_963', 'Vinpocetin- Bio-X', 'CAS-42971-09-5', 'Spectrum_001400', 'Vinpocetine (Cavinton)', 'AY 27255', 'SpecPlus_000327', 'VINPOCETINE [MI]', 'Opera_ID_1325', 'Prestwick0_000268', 'Prestwick1_000268', 'Prestwick2_000268', 'Prestwick3_000268', 'Spectrum2_001529', 'Spectrum3_000961', 'Spectrum4_001075', 'Spectrum5_000966', 'VINPOCETINE [DSC]', 'VINPOCETINE [INN]', 'VINPOCETINE [JAN]', 'VINPOCETINE [USAN]', 'V 6383', 'VINPOCETINE [VANDF]', 'VINPOCETINE [MART.]', 'Lopac0_001257', 'SCHEMBL50081', 'BSPBio_000116', 'BSPBio_002561', 'KBioGR_001430', 'KBioSS_001880', 'VINPOCETINE [USP-RS]', 'VINPOCETINE [WHO-DD]', 'MLS001076294', 'DivK1c_006423', 'SPECTRUM1503115', 'Vinpocetine, >=98%, solid', 'ethyl (3alpha,16alpha)-eburnamenine-14-carboxylate', 'SPBio_001318', 'SPBio_002335', 'BPBio1_000128', 'cid_443955', 'GTPL5285', 'Vinpocetine, analytical standard', 'REGID_for_CID_443955', 'CHEBI:32297', 'KBio1_001367', 'KBio2_001880', 'KBio2_004448', 'KBio2_007016', 'KBio3_001781', 'DDNCQMVWWZOMLN-IRLDBZIGSA-N', 'HMS1568F18', 'HMS1922G05', 'HMS2090J22', 'HMS2092L06', 'HMS2095F18', 'HMS3263L16', 'HMS3402D12', 'HMS3411H11', 'HMS3675H11', 'HMS3712F18', 'HMS3887E17', 'Pharmakon1600-01503115', 'VINPOCETINE [EP MONOGRAPH]', '(3alpha, 16alpha)-Eburnamenine-14-carboxylic acid ethyl ester', 'AMY39087', 'BCP04123', 'Tox21_110648', 'Tox21_110839', 'Tox21_501257', 'BDBM50059033', 'CCG-39307', 'Eburnamenine-14-carboxylic acid, ethyl ester, (3-alpha,16-alpha)-', 'NSC760093', 'PD-185', 's2110', 'AKOS015896480', 'Tox21_110648_1', 'CS-0545', 'DB12131', 'LP01257', 'NSC 760093', 'SDCCGSBI-0051224.P003', 'Vinpocetine 1.0 mg/ml in Acetonitrile', '(3S,16S)-apovincaminic acid ethylester', 'NCGC00018204-05', 'NCGC00018204-06', 'NCGC00018204-07', 'NCGC00018204-08', 'NCGC00018204-10', 'NCGC00018204-11', 'NCGC00018204-13', 'NCGC00021727-04', 'NCGC00021727-05', 'NCGC00021727-06', 'NCGC00021727-07', 'NCGC00168782-01', 'NCGC00261942-01', 'NCGC00263865-01', 'NCGC00263865-04', 'AC-22612', 'AS-13868', 'BV164528', 'HY-13295', 'Eburnamenine-14-carboxylic acid ethyl ester;', 'EU-0101257', 'NS00006850', 'V0115', 'A12521', 'D01371', 'AB00052317_02', 'Q420288', 'SR-01000000118', 'SR-01000000118-3', 'SR-01000075633-1', 'SR-01000075633-3', 'SR-01000075633-4', 'W-202748', 'BRD-K53318339-001-05-8', '(3?,16?)-Eburnamenine-14-carboxylic acid ethyl ester', 'Vinpocetine, European Pharmacopoeia (EP) Reference Standard', '(3alpha,16alpha)-Eburnamenine-14-carboxylic acid ethyl ester', 'Vinpocetine, United States Pharmacopeia (USP) Reference Standard', 'EBURNAMENINE 14-CARBOXYLIC ACID ETHYL ESTER (3.ALPHA.,16.ALPHA.)', '(11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H-3a,9b-diaza-benzo[cd]fluoranthene-10-carboxylic acid ethyl ester', '(3aS,11bS)-3a-ethyl-1,2,3,3a,10,11b-hexahydro-11H-5a,11a-diaza-benzo[cd]fluoranthene-5-carboxylic acid ethyl ester', '(41S,13aS)-Ethyl 13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-ij]pyrido[3,2,1-de][1,5]naphthyridine-12-carboxylate', '(41S,13aS)-ethyl13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', '115986-87-3', '11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H-3a,9b-diaza-benzo[cd]fluoranthene-10-carboxylic acid 2-nitrooxy-ethyl ester(Vinpocetine)', '68780-77-8', 'ethyl (15s,19s)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate', 'ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate', 'ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate', 'ethyl(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate', 'vinpocetine', 'Vinpocetine', '42971-09-5']"	350.199428	3.6104600000000016	positive	mcebio	pluskal_mce_1D3_F15_id
FHFLXKUKCSDMLD-UHFFFAOYSA-N	FHFLXKUKCSDMLD	NC(=O)c1[n+]([O-])c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1	NC(=O)c1[n+]([O-])c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1	CYCLAPOLIN 9	['CYCLAPOLIN 9', '40533-25-3', 'Cyclapolin-9', 'CHEMBL476124', '7-Nitro-5-(trifluoromethyl)-2-benzothiazolecarboxamide-3-oxide', '7-Nitro-5-(trifluoromethyl)-2-Benzothiazolecarboxamide  3-oxide', '7-Nitro-3-oxy-5-trifluoromethyl-benzothiazole-2-carboxylic acid amide', 'Cyclapolin9', 'SCHEMBL5055142', 'FHFLXKUKCSDMLD-UHFFFAOYSA-N', 'BDBM50263697', '2-(aminocarbonyl)-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate', '7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-carboxamide', 'AKOS024457436', 'HY-15159', 'MS-24447', 'CS-0003792', 'G12330', 'CYCLAPOLIN 9', 'Cyclapolin 9', '40533-25-3']	306.987461	0.6421500000000001	negative	mcebio	pluskal_mce_1D3_F15_id
ASMXXROZKSBQIH-VITNCHFBSA-N	ASMXXROZKSBQIH	O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1	Aclidinium	['Aclidinium', 'Aclidinium ion', 'Aclidinium cation', 'UNII-K17VY42F6C', 'K17VY42F6C', '727649-81-2', 'CHEBI:65346', 'DTXSID00223070', 'CHEMBL551466', '(3R)-3-[2-hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane', '(3R)-3-(2-HYDROXY(DI-2-THIENYL)ACETOXY)-1-(3-PHENOXYPROPYL)-1-AZONIABICYCLO(2.2.2)OCTANE', '1-AZONIABICYCLO(2.2.2)OCTANE, 3-((HYDROXYDI-2-THIENYLACETYL)OXY)-1-(3-PHENOXYPROPYL)-, (3R)-', 'Aclidinio', 'ACLIDINIUM [VANDF]', 'ACLIDINIUM [WHO-DD]', 'SCHEMBL72141', 'GTPL7449', 'CHEMBL1194325', 'SCHEMBL15096073', 'DTXCID00145561', 'BDBM50296331', 'DB08897', 'NCGC00386257-02', 'AB01565828_02', 'Q521173', '[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate', '[(8R)-1-[3-(phenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-8-yl] 2-hydroxy-2,2-di(thiophen-2-yl)acetate', '(3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide', '1-(3-Phenoxypropyl)-3alpha-[hydroxybis(2-thienyl)acetyloxy]-1-azoniabicyclo[2.2.2]octane', '320345-99-1', 'Aclidinium (Bromide)', 'Aclidinium bromide', 'Genuair', 'Tudorza Pressair', 'LAS-W-330', 'LAS 34273', 'LAS-34273', '(3R)-3-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-1-(3-phenoxypropyl)quinuclidin-1-ium bromide', 'LAS W-330', 'LAS34273', 'LAS-34273 Micronized', 'UQW7UF9N91', 'CHEBI:65344', '(3R)-(2-Hydroxy-2,2-dithien-2-ylacetoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide', '(R)-3-(2-hydroxy-2,2-di(thiophen-2-yl)acetoxy)-1-(3-phenoxypropyl)quinuclidin-1-ium bromide', 'Bretaris', 'Eklira', '[(8R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-8-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide', '1-Azoniabicyclo(2.2.2)octane, 3-((hydroxydi-2-thienylacetyl)oxy)-1-(3-phenoxypropyl)-, bromide, (3R)-', 'UNII-UQW7UF9N91', 'Aclidinium bromide [USAN]', 'Aclidinium bromide [USAN:INN]', '(3R)-3-((Hydroxydi(thiophen-2-yl)acetyl)oxy)-1-(3-phenoxypropyl)-1-azoniabicyclo(2.2.2)octane bromide', '(3R)-3-{[Hydroxydi(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide', 'Eklira genuair (TN)', 'Tudorza pressair (TN)', 'SCHEMBL72694', 'KRP-AB1102', 'ACLIDINIUM BROMIDE [MI]', 'ACLIDINIUM BROMIDE [INN]', 'ACLIDINIUM BROMIDE [JAN]', 'LAS 34273 MICRONIZED', 'LAS-W 330', 'DTXSID30185854', 'ACLIDINIUM BROMIDE [VANDF]', 'HMS3885C20', 'ACLIDINIUM BROMIDE [MART.]', 'ACLIDINIUM BROMIDE [WHO-DD]', 'Aclidinium bromide (JAN/USAN/INN)', 'MFCD09954105', 's4031', 'AKOS016010522', 'CCG-270072', 'CS-0896', 'ACLIDINIUM BROMIDE [ORANGE BOOK]', 'AC-23963', 'BS-16987', 'HY-14144', 'SW219176-1', 'D08837', 'D81774', 'DUAKLIR PRESSAIR COMPONENT ACLIDINIUM BROMIDE', 'J-018606', 'Q27888207', 'ACLIDINIUM BROMIDE COMPONENT OF DUAKLIR PRESSAIR', '(3R)-3-((2-HYDROXY-2,2-DI-2-THIENYLACETYL)OXY)-1-(3-PHENOXYPROPYL)-1-AZONIABICYCLO(2.2.2)OCTANE BROMIDE (1:1)', '(3R)-3-[2-hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide', '[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide', '1-AZONIABICYCLO(2.2.2)OCTANE, 3-((2-HYDROXY-2,2-DI-2-THIENYLACETYL)OXY)-1-(3-PHENOXYPROPYL)-, BROMIDE (1:1), (3R)-', '3(R)-(2-hydroxy-2,2-dithien-2-ylacetoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide', 'LAS 34273; LAS-W 330', 'Aclidinium', 'Aclidinium (Bromide)', '320345-99-1']	484.161077	4.094970000000003	positive	mcebio	pluskal_mce_1D3_F15_id
KKHCZENFFDIZHM-LBPRGKRZSA-N	KKHCZENFFDIZHM	Cc1c2NC(=O)C(C)N(C)c2nc(NCc2cn(Cc3cnc(C(F)(F)F)cc3)nc2)n1	Cc1c2NC(=O)[C@H](C)N(C)c2nc(NCc2cn(Cc3cnc(C(F)(F)F)cc3)nc2)n1	WSF1-IN-1	['WSF1-IN-1', '2379577-82-7', '(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one', 'SCHEMBL21491645', 'KKHCZENFFDIZHM-LBPRGKRZSA-N', 'BDBM622552', 'AKOS040757628', 'MS-28056', 'US20230312587, Compound 136', 'HY-137605', 'CS-0140616', 'G17577', '(7S)-4,7,8-trimethyl-2-(((1-((6-(trifluoromethyl)pyridin-3-yl)methyl)-111-pyrazol-4-yl)methyl)amino)-7,8-dihydropteridin-6(5H)-one', 'WSF1-IN-1', 'WSF1-IN-1', '2379577-82-7']	446.179042	1.47185	both	mcebio	pluskal_mce_1D3_F15_id
DRTQHJPVMGBUCF-XVFCMESISA-N	DRTQHJPVMGBUCF	O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	uridine	['uridine', '58-96-8', 'Uridin', 'Uracil riboside', '1-beta-D-Ribofuranosyluracil', 'beta-Uridine', 'Uracil, 1-beta-D-ribofuranosyl-', 'd-uridine', 'b-Uridine', 'NSC 20256', 'CHEBI:16704', '1-.beta.-D-Ribofuranosyluracil', 'AI3-52690', 'UNII-WHI7HQ7H85', 'EINECS 200-407-5', 'Urd', 'WHI7HQ7H85', 'MFCD00006526', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'NSC-20256', 'MLS000069625', 'DTXSID40891555', 'NSC20256', '1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione', 'C9H12N2O6', 'SMR000058222', 'URIDINE (MART.)', 'URIDINE [MART.]', 'URIDINE (USP-RS)', 'URIDINE [USP-RS]', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'URIDINE (USP IMPURITY)', 'URIDINE [USP IMPURITY]', '1-beta-D-Ribofuranosylpyrimidine-2,4(1H,3H)-dione (Uridine)', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'ADENOSINE IMPURITY F (EP IMPURITY)', 'ADENOSINE IMPURITY F [EP IMPURITY]', 'araU', 'd-Ribosyl uracil', '.beta.-Uridine', 'Uridine,(S)', '1af2', '4jx9', '4pd6', 'Opera_ID_118', 'URIDINE [INCI]', 'Uridine, >=99%', 'URIDINE [MI]', '1-b-D-Ribofuranosyluracil', 'URIDINE [WHO-DD]', '1-A-D-Ribofuranosyluracil', 'bmse000158', 'bmse000816', 'bmse000864', 'Epitope ID:149164', '1-.beta.-D-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione', 'beta-D-ribofuranosyl-uridine', 'SCHEMBL20667', 'Uracil-1-b-D-ribofuranoside', 'Uracil-1-A-D-ribofuranoside', 'rg2417', 'Uridine, BioUltra, >=99%', 'Uracil-1-beta-d-ribofuranoside', '99% pound notfor cell culture', 'CHEMBL100259', 'GTPL4566', '1-beta-delta-Ribofuranosyluracil', 'Uracil-1-.beta.-d-ribofuranoside', 'DTXCID001030648', 'HMS2230P13', 'HMS3884M20', 'HY-B1449', 'BDBM50088517', 's2029', 'AKOS015896922', 'AM83934', 'CCG-214447', 'CS-5153', 'DB02745', 'SMP1_000029', 'NCGC00017312-02', 'NCGC00017312-04', 'NCGC00017312-05', 'NCGC00142368-01', '1-((2R,3R,4S,5R)-tetrahydro-3,4-dihydroxy-5-(hydroxymethyl)furan-2-yl)pyrimidine-2,4(1H,3H)-dione', '1-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dihydropyrimi dine-2,4-dione', 'BP-58653', 'DS-14345', 'SRI-10895_12', 'Uridine, Vetec(TM) reagent grade, 99%', 'NS00014580', 'U0020', 'C00299', 'EN300-221746', '1-b-D-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione', 'b-D-Ribofuranoside 2,4(1H,3H)-pyrimidinedione-1', 'Q422573', 'BRD-K13050303-001-18-1', 'Uridine, powder, BioReagent, suitable for cell culture', '.beta.-D-Ribofuranoside, 2,4(1H,3H)-pyrimidinedione-1', '1-beta-delta-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione', '6B6FA3F8-70A2-44EA-B99C-D35D0A9237AA', 'beta-delta-Ribofuranoside 2,4(1H,3H)-pyrimidinedione-1', 'Z1741976658', '1-.BETA.-D-RIBOFURANOSYLPYRIMIDINE-2,4(1H,3H)-DIONE', '1-beta-D-Ribofuranosyluracil, Uracil-1-beta-D-ribofuranoside', 'Uridine, United States Pharmacopeia (USP) Reference Standard', 'DB-030519', 'β-Uridine', 'uridine', 'Uridine', '58-96-8']	244.069536	-1.0521200000000002	negative	mcebio	pluskal_mce_1D3_F16_id
TYNLGDBUJLVSMA-UHFFFAOYSA-N	TYNLGDBUJLVSMA	CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O	CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O	Diacerein	['Diacerein', '13739-02-1', 'Diacerhein', 'Diacetylrhein', 'Artrodar', 'Fisiodar', '1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE', 'DIACERIN', 'SF-277', 'Verboril', 'Zondar', 'Diora', '4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid', 'M01AX21', '2-Anthracenecarboxylic acid, 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo-', 'AC-201', '4,5-Bis(acetyloxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic Acid', '4,5-Diacetoxyanthraquinone-2-carboxylic Acid', 'M-01AX21', 'Diacerhein; Diacetylrhein', 'AC-203', 'MFCD00468030', 'NSC-758147', '4,5-diacetoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid', '4,5-bis(acetyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid', 'MLS000028577', '4HU6J11EL5', 'DTXSID4045636', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid, diacetate', '4,5-Diacetylrhein', 'NCGC00018274-04', 'SMR000058958', 'Diacerein [INN]', 'Diacereine [French]', 'Diacereinum [Latin]', 'Diacereina [Spanish]', '4,5-diacetoxy-9,10-diketo-anthracene-2-carboxylic acid', '4,5-diacetyloxy-9,10-dioxo-2-anthracenecarboxylic acid', 'DTXCID2025636', 'Diacereina', 'Diacereine', 'Diacereinum', 'Rhein diacetate', 'Rhein, diacetate', '112118-18-0', 'CAS-13739-02-1', 'SR-01000003156', 'EINECS 237-310-2', 'BRN 2184909', 'UNII-4HU6J11EL5', 'Gesamtmatrix', 'ART 50', '1,8-Diacetoxyanthraquinone-3-carboxylic acid', 'Diacerein- Bio-X', 'Zondar (TN)', 'Spectrum_001876', 'SpecPlus_000643', '4,5-Diacetoxy-9,10-dihydro-9,10-dioxo-2-anthrylcarbonsaeure', '9,10-Dihydro-4,5-diacetoxy-9,10-2-anthracenecarboxylic acid', 'DIACEREIN [MI]', 'Diacerein (USAN/INN)', 'Diacerein [USAN:INN]', 'DIACEREIN [USAN]', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid diacetate', 'Spectrum2_000823', 'Spectrum3_000937', 'Spectrum4_001036', 'Spectrum5_001819', 'Diacerein impurity mixture', 'DIACEREIN [MART.]', 'DIACEREIN [WHO-DD]', 'SCHEMBL25784', 'KBioGR_001591', 'KBioSS_002400', 'RHEIN DIACETATE [MI]', '3-10-00-04790 (Beilstein Handbook Reference)', 'cid_26248', 'CHEMBL41286', 'DivK1c_006739', 'SPECTRUM1502010', 'SPBio_000745', '4,5-diacetoxy-9,10-dioxo-anthracene-2-carboxylic acid', 'DIACEREIN [EP MONOGRAPH]', 'Diacerein, >=95% (HPLC)', 'BDBM32018', 'CHEBI:94708', 'GTPL10800', 'KBio1_001683', 'KBio2_002395', 'KBio2_004963', 'KBio2_007531', 'KBio3_001974', 'HMS3652D06', 'HMS3714B20', 'Pharmakon1600-01502010', 'BCP10834', 'HY-N0283', 'WHO 5371', 'Tox21_110856', 'CCG-40287', 'NSC758147', 's4267', '2-ANTHROIC ACID, 9,10-DIHYDRO-4,5-DIHYDROXY-9,10-DIOXO-, DIACETATE', 'AKOS005622705', 'Tox21_110856_1', 'DB11994', 'KS-5088', 'KW-4800', 'NSC 758147', 'NCGC00018274-01', 'NCGC00018274-02', 'NCGC00018274-03', 'NCGC00018274-05', 'NCGC00022114-03', 'AM807992', 'BD164367', 'SBI-0052833.P002', 'inverted exclamation markY95% pound HPLC)', 'D4061', 'NS00018043', 'SW199355-2', 'D07270', 'AB00053327_14', 'EN300-7368632', 'A807252', 'Q413178', 'SR-01000003156-2', 'SR-01000003156-3', 'SR-01000003156-4', 'W-108237', 'Diacerein, European Pharmacopoeia (EP) Reference Standard', '4,5-diacetoxy-9,10-dihydro-9,10-dioxoanthracene-2-carboxylic acid', '4,5-diacetyloxy-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid', '4,5-bis(acetoxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic acid', 'BBL011075', 'STK802271', 'FT-0603096', 'Diacerein', 'Diacerein', '13739-02-1']	368.053217	0.8124300000000002	negative	mcebio	pluskal_mce_1D3_F16_id
VIQCGTZFEYDQMR-UHFFFAOYSA-N	VIQCGTZFEYDQMR	CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	Fluphenazine decanoate	['Fluphenazine decanoate', '5002-47-1', 'Modecate', 'Fluphenazine depot', 'Moditen depot', 'Dapotum D', 'Prolixin decanoate', 'Lyogen', 'Flufenazine decanoate', 'Fluorophenazine decanoate', 'Fluphenazine O-decanoate', 'Fluphenaline decanoate', 'SQ 10,733', 'CCRIS 3954', 'Dapotum depot', 'UNII-FMU62K1L3C', 'Anatensol decanoate', 'EINECS 225-672-4', 'FMU62K1L3C', 'NSC 169510', 'NSC-169510', '2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl decanoate', 'BRN 0599852', 'DEPOT', '2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethyl decanoate', 'QD-10733', 'SQ-10733', '2-(4-(3-(2-(Trifluoromethyl)-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethyl decanoate', '2-(4-(3-(2-(Trifluoromethyl)phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl decanoate', 'CHEBI:5124', 'Decanoic acid, 2-(4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl ester', 'DTXSID7023069', 'NSC169510', 'Decanoic acid, 2-(4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl ester', 'Fluphenazine decanoate [USP:BAN:JAN]', 'Decanoic acid, 2-[4-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl ester', 'Decanoic acid, 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl ester', 'Moditen-depo', 'FLUPHENAZINE DECANOATE (MART.)', 'FLUPHENAZINE DECANOATE [MART.]', 'Fluphenazine decanoate (USP:BAN:JAN)', 'DECANOIC ACID, 2-(4-(3-(2-(TRIFLUOROMETHYL)-10H-DECANOATE PHENOTHIAZIN-10-YL)PROPYL)-1-PIPERAZINYL)ETHYL ESTER', 'Fluphenazinedecanoate', 'FLUPHENAZINE DECANOATE (EP MONOGRAPH)', 'FLUPHENAZINE DECANOATE (USP IMPURITY)', 'FLUPHENAZINE DECANOATE [EP MONOGRAPH]', 'FLUPHENAZINE DECANOATE [USP IMPURITY]', 'ftorphenazine decanoate', 'FLUPHENAZINE DECANOATE (USP MONOGRAPH)', 'FLUPHENAZINE DECANOATE [USP MONOGRAPH]', 'Prolixin decanoate (TN)', '2-[4-[3-[2-(Trifluoromethyl)phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl decanoate', 'Fluphenazine decanoate (JAN/USP)', 'Fluphenazini decanoas', 'fluphenazine-decanoate', 'N-Fmoc-L-alanine-d4', 'SCHEMBL41288', 'MLS006010097', 'DTXCID703069', 'CHEMBL1200854', 'Fluphenazine Decanoate (~90%)', 'FLUPHENAZINE DECANOATE [MI]', 'BCP18078', 'HY-B1904', 'FLUPHENAZINE DECANOATE [JAN]', 'MFCD00798504', 'FLUPHENAZINE DECANOATE [VANDF]', 'AKOS003589045', 'FLUPHENAZINE DECANOATE [WHO-DD]', 'FLUPHENAZINE DECANOATE [WHO-IP]', 'NCGC00386699-01', 'AS-11646', 'SMR004701239', 'FLUPHENAZINE DECANOATE [ORANGE BOOK]', 'CS-0013962', 'FLUPHENAZINI DECANOAS [WHO-IP LATIN]', 'NS00020519', 'C07956', 'D00793', 'G12652', 'A827938', 'FLUPHENAZINE ENANTHATE IMPURITY C [EP IMPURITY]', 'Q27278080', 'WLN: T C666 BN ISJ EXFFF B3- AT6N DNTJ D2OV9', 'Decanoic acid, 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl ester (7CI,8CI)', 'Fluphenazine decanoate', 'Fluphenazine decanoate', '5002-47-1']	591.310633	6.967750000000008	missing	mcebio	pluskal_mce_1D3_F16_id
JUSFANSTBFGBAF-IRXDYDNUSA-N	JUSFANSTBFGBAF	CNC(=O)c1cccc(-c2nc3nc(N4CCOCC4C)nc(N4CCOCC4C)c3cc2)c1	CNC(=O)c1cccc(-c2nc3nc(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)c3cc2)c1	AZD2014	['AZD2014', '1009298-59-2', 'Vistusertib', 'AZD-2014', 'Vistusertib [INN]', 'AZD 2014', '3-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[5,6-e]pyrimidin-7-yl]-N-methylbenzamide', 'Vistusertib (AZD-2014)', '3-(2,4-bis((S)-3-methylmorpholino)pyrido[2,3-d]pyrimidin-7-yl)-N-methylbenzamide', 'Vistusertib [USAN]', 'vistusertib (AZD2014)', '0BSC3P4H5X', 'CHEMBL2336325', '3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide', 'Benzamide, 3-[2,4-bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-N-methyl-', '3-[2,4-Bis((3S)-3-methyLmorpholin-4-yl)pyrido-[5,6-e]pyrimidin-7-yl]-N-methylbenzamide', 'Benzamide, 3-(2,4-bis((3S)-3-methyl-4-morpholinyl)pyrido(2,3-d)pyrimidin-7-yl)-N-methyl-', '3-(2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido(5,6-e)pyrimidin-7-yl)-N-methylbenzamide', 'UNII-0BSC3P4H5X', 'cc-551', 'C25H30N6O3', 'Vistusertib (JAN/INN)', 'VISTUSERTIB [JAN]', 'Vistusertib [USAN:INN]', 'VISTUSERTIB [WHO-DD]', 'MLS006011011', 'SCHEMBL290672', 'GTPL7699', 'DTXSID20143584', 'EX-A155', 'AMY24188', 'BCP05748', 'BDBM50429701', 'MFCD22628784', 'NSC767189', 'NSC780879', 'NSC787289', 'NSC799345', 's2783', 'AKOS024464879', 'BCP9000362', 'CCG-269370', 'CS-0701', 'DB11925', 'NSC-767189', 'NSC-780879', 'NSC-787289', 'NSC-799345', 'NCGC00346698-04', 'NCGC00346698-11', 'NCGC00346698-12', 'AC-28425', 'AS-16302', 'HY-15247', 'SMR004702809', 'NS00072855', 'SW219704-1', 'D10887', 'J-000268', 'Q27089147', '3-[2,4-Bis-[(3S)-3-methyl-4-morpholinyl]-pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide', '3-[2,4-Bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide', 'AZD2014', 'Vistusertib', '1009298-59-2']	462.237939	0.8772300000000008	positive	mcebio	pluskal_mce_1D3_F16_id
URKOMYMAXPYINW-UHFFFAOYSA-N	URKOMYMAXPYINW	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	quetiapine	['quetiapine', '111974-69-7', 'Seroquel', 'Quetiapine fumarate', 'Norsic', 'Co-Quetiapine', 'quetiapina', 'quetiapinum', 'BGL0JSY5SI', 'UNII-BGL0JSY5SI', 'Quetiapine extended release', '2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol', 'Quetiapine (INN)', 'NSC-758918', 'CHEBI:8707', 'DTXSID9023546', 'HSDB 7557', '2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol', 'Quetiapine-d4Hemifumarate', 'CHEMBL716', '2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol', 'Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-', 'DTXCID903546', 'ICI 204636', 'FK949E', 'NSC 758918', 'NCGC00095911-03', 'QUETIAPINE [INN]', '2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol', 'Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-', 'Quetiapine [INN:BAN]', '2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol', '2-{[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethyl]oxy}ethanol', '(E)-2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol', '2-(2-(4-DIBENZO(B,F)(1,4)THIAZEPIN-11-YLPIPERAZIN-1-YL)ETHOXY)ETHANOL', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', 'SMR000550491', 'Norsic (TN)', 'Seroquel (Fumarate)', 'CAS-111974-69-7', 'SR-01000759335', 'ZM-204636', 'Ketipinor', 'Quetiapin', 'QUETIAPINE [MI]', 'QUETIAPINE [HSDB]', 'QUETIAPINE [VANDF]', 'GTPL50', 'SCHEMBL7932', 'QUETIAPINE [WHO-DD]', 'MLS001165710', 'MLS001195658', 'BIDD:GT0279', 'SPECTRUM1505187', 'URKOMYMAXPYINW-UHFFFAOYSA-', 'N05AH04', 'HMS2093K06', 'HMS2231O11', 'HMS3372B05', 'HMS3744E21', 'HMS3886C22', 'Pharmakon1600-01505187', 'BCP23508', 'Tox21_111537', 'BDBM50095890', 'ICI204636', 'MFCD00866699', 'NSC758918', 'NSC801189', 's5741', '11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepine', 'AKOS003588973', 'Tox21_111537_1', 'CCG-213347', 'CS-1171', 'DB01224', 'NSC-801189', 'MRF-0000010', 'NCGC00095911-01', 'NCGC00095911-04', 'NCGC00095911-06', 'AS-35258', 'HY-14544', 'SBI-0206776.P001', 'FT-0658790', 'NS00010395', 'C07397', 'D08456', 'EN300-708802', 'AB00640033-09', 'AB00640033-10', 'AB00640033_11', 'AB00640033_12', 'A802457', 'L001200', 'Q408535', 'SR-01000759335-5', 'SR-01000759335-7', 'BRD-K68867920-001-05-2', '2-(2-(4-dibenzo[b,f]-[1,4]thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-dibenzo[b,f][1,4] thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethan-1-ol', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', 'InChI=1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2', '2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol', '2-{2-[4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethoxy}ethanol', 'BBL029071', 'STL373578', 'quetiapine', 'Quetiapine', '111974-69-7']	383.166748	2.2046600000000005	positive	mcebio	pluskal_mce_1D3_F16_id
XTKDAFGWCDAMPY-UHFFFAOYSA-N	XTKDAFGWCDAMPY	O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	Azaperone	"['Azaperone', '1649-18-9', 'Azaperon', 'Stresnil', 'Suicalm', 'Fluoperidol', 'Eucalmyl', 'Azeperone', 'Sedaperone vet', 'R-1929', 'Azaperona', 'Azaperonum', 'NSC 170976', '1-Butanone, 1-(4-fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-', 'R 1929', '1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one', '1-(3-(4-Fluorobenzoyl)propyl)-4-(2-pyridyl)piperazine', ""4'-Fluoro-4-(4-(2-pyridyl)-1-piperazinyl)butyrophenone"", 'CCRIS 1586', 'Azaperonum [INN-Latin]', 'Azaperona [INN-Spanish]', 'Azaperone for veterinary use', 'EINECS 216-715-8', 'UNII-19BV78AK7W', 'NSC-170976', 'BRN 0565491', '19BV78AK7W', 'DTXSID2045361', 'CHEBI:88301', '1-(4-fluorophenyl)-4-(4-(pyridin-2-yl)piperazin-1-yl)butan-1-one', '1-(4-Fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone', '1-Butanone, 1-(4-fluorophenyl)-4-(4-(2-pyridinyl)-1-piperazinyl)-', 'MLS003106751', 'CHEMBL340211', 'DTXCID0025361', 'Azaperone [USAN:USP:INN:BAN]', '5-23-03-00041 (Beilstein Handbook Reference)', 'NSC170976', 'NCGC00016590-01', 'Azaperone 100 microg/mL in Acetonitrile', ""Butyrophenone, 4'-fluoro-4-[4-(2-pyridyl)-1-piperazinyl]-"", 'CAS-1649-18-9', 'Azaperonum (INN-Latin)', '1-(4-Fluorophenyl)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone', 'Azaperona (INN-Spanish)', '1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one', ""BUTYROPHENONE, 4'-FLUORO-4-(4-(2-PYRIDYL)-1-PIPERAZINYL)-"", 'AZAPERONE (MART.)', 'AZAPERONE [MART.]', 'AZAPERONE (USP-RS)', 'AZAPERONE [USP-RS]', 'C19H22FN3O', 'AZAPERONE (USP IMPURITY)', 'AZAPERONE [USP IMPURITY]', ""4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone"", 'AZAPERONE (USP MONOGRAPH)', 'AZAPERONE [USP MONOGRAPH]', 'Azaperone (USAN:USP:INN:BAN)', ""1-(4-Fluorophenyl-d4)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone,  4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone-d4"", 'SMR001233462', 'SR-05000001712', 'Stresnil Injection', 'Stresnil (TN)', 'Azaperone VETRANAL', 'Azaperone (USP/INN)', 'AZAPERONE [INN]', 'AZAPERONE [MI]', 'AZAPERONE [USAN]', 'Prestwick0_001117', 'Prestwick1_001117', 'Prestwick2_001117', 'Prestwick3_001117', 'Spectrum2_001250', 'Spectrum3_001966', 'BSPBio_001254', 'BSPBio_003566', 'MLS002154163', 'SCHEMBL121134', 'SPECTRUM1505332', 'SPBio_001160', 'SPBio_003117', 'AZAPERONE [GREEN BOOK]', 'BPBio1_001379', 'KBio3_002914', 'Lamotrigine 5-N-?-D-Glucuronide', 'XTKDAFGWCDAMPY-UHFFFAOYSA-N', 'HMS1571O16', 'HMS1922D20', 'HMS2090K03', 'HMS2093D03', 'HMS2098O16', 'HMS2230C17', 'HMS3369I10', 'HMS3652D15', 'HMS3715O16', 'HMS3885F11', 'Pharmakon1600-01505332', '1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-yl]butan-1-one', 'BCP12176', 'HY-B1470', 'Tox21_110512', 'BDBM50036733', 'CCG-39158', 'MFCD00866692', 'NSC758969', 'PDSP1_000828', 'PDSP2_000815', 's4219', 'Azaperone (1.0 mg/mL in Methanol)', 'AKOS005622715', 'Tox21_110512_1', 'AM84563', 'CS-5158', 'DB11376', 'KS-5204', 'NSC-758969', 'NCGC00016590-02', 'NCGC00016590-03', 'NCGC00016590-04', 'NCGC00016590-06', 'NCGC00016590-08', 'NCGC00095171-01', 'NCGC00095171-02', 'NCGC00095171-03', 'SY067157', 'Azaperone 1000 microg/mL in Acetonitrile', 'SBI-0206748.P001', 'WLN: T6N DNTJ D3VR DF& A- BT6NJ', 'AB00514057', 'FT-0602908', 'NS00000088', 'SW196387-3', 'Azaperone, VETRANAL(TM), analytical standard', 'C73189', 'D02620', 'AB00514057-06', 'AB00514057_07', 'A810604', 'L000791', 'J-010171', 'Q4832244', 'SR-05000001712-1', 'SR-05000001712-3', 'BRD-K45861246-001-05-0', 'BRD-K45861246-001-08-4', 'Azaperone, British Pharmacopoeia (BP) Reference Standard', ""{4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone}"", ""4'-Fluoro-4-[4-(2-pyridinyl)-1-piperazinyl]butyrophenone"", 'Azaperone, European Pharmacopoeia (EP) Reference Standard', '1-(4-Fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-', 'Azaperone, United States Pharmacopeia (USP) Reference Standard', ""Butyrophenone, {4'-fluoro-4-[4-(2-pyridyl)-1-piperazinyl]-}"", '1-butanone,1-(4-fluorophenyl)-4-(4-(2-pyridinyl)-1-piperazinyl)-', '1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-yl]butan-1-one;Azaperone', '1-Butanone, {1-(4-fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-}', '1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-yl)-butan-1-one(Azaperone)', '1-one', 'BBL011031', 'STK802185', 'A16416', '1-(4-Fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butznone', 'Azaperone', 'Azaperone', '1649-18-9']"	327.174691	2.5704800000000008	positive	mcebio	pluskal_mce_1D3_F16_id
GIEMHYCMBGELGY-UHFFFAOYSA-N	GIEMHYCMBGELGY	C=CCCCCCCCCCO	C=CCCCCCCCCCO	10-UNDECEN-1-OL	['10-UNDECEN-1-OL', '112-43-6', 'undec-10-en-1-ol', 'Undecylenic alcohol', 'Undecylenyl alcohol', '10-Undecenol', '1-Undecen-11-ol', '11-Hydroxy-1-undecene', '10-Undecylen-1-ol', 'omega-Undecenyl alcohol', 'Undecen-1-ol', '.omega.-Undecenyl alcohol', 'Undec-10-enol', '10-Undecene-1-ol', 'C-11 Alcohol', '.omega.-Undecylenyl alcohol', 'G63HL09NXK', 'MFCD00004750', 'NSC-66157', 'EINECS 203-971-0', 'NSC 66157', 'UNII-G63HL09NXK', 'BRN 1753225', 'AI3-06259', '10-undecenyl alcohol', 'omega-undecylenyl alcoho', 'omega-Undecylenyl alcohol', '.OMEGA.-UNDECENOL', 'SCHEMBL41157', 'CH2=CH(CH2)9OH', '4-01-00-02194 (Beilstein Handbook Reference)', '?10-UNDECEN-1-OL', 'UNDECEN-1-OL [FHFI]', '10-Undecen-1-ol, 98%', 'WLN: Q10U1', 'DTXSID4059419', 'AMY5942', 'CHEBI:131344', 'laquo Omegaraquo -undecenyl alcohol', 'NSC66157', 'STR02738', 'laquo Omegaraquo -undecylenyl alcohol', 'LMFA05000587', 's6225', '10-Undecen-1-ol, analytical standard', 'AKOS015903579', 'CS-W004298', 'HY-W004298', 'PD124130', 'SY011350', 'NS00013324', 'U0047', '10-Undecen-1-ol, >=98%, stabilized, FG', 'EN300-108628', 'Q18611668', 'Z1255430980', 'FT-0607199', '10-UNDECEN-1-OL', '10-Undecen-1-ol', '112-43-6']	170.167065	3.285500000000002	missing	mcebio	pluskal_mce_1D3_F16_id
JZRWCGZRTZMZEH-UHFFFAOYSA-N	JZRWCGZRTZMZEH	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	thiamine	['thiamine', 'thiamin', 'vitamin B1', 'Aneurin', 'Antiberiberi factor', 'Thiamine ion', 'thiaminium', 'Betaxin', '70-16-6', 'thiamine(1+)', 'Biamine', 'thiamine(1+) ion', 'CHEBI:18385', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'Thiamine (Vit B1)', '3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM', '4ABT0J945J', 'VIB', 'THD', 'Thiaminum (INN-Latin)', 'Tiamina (INN-Spanish)', 'UNII-X66NSO3N35', 'CCRIS 5823', 'HSDB 220', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium', 'DTXSID2023648', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-', '[3H]thiamine', '[3H]-thiamine', 'Vitamin B 1', 'NSC36226', '[3H]vitamin B1', 'EINECS 200-425-3', 'vitaminum b1', '1sbr', '3rlb', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'ThOH', 'Vit B1', 'Thiamine HCL 100 mg', 'Prestwick0_000631', 'Prestwick1_000631', 'Prestwick2_000631', 'Prestwick3_000631', 'bmse000274', 'TimTec1_000613', 'CHEMBL1547', 'THIAMIN; VITAMIN B1', 'UNII-4ABT0J945J', 'SCHEMBL10075', 'BSPBio_000622', 'SPBio_002841', 'BPBio1_000686', 'DTXCID903648', 'GTPL4628', 'GTPL4629', 'SCHEMBL22129283', 'A11DA01', 'DTXSID50220251', 'JZRWCGZRTZMZEH-UHFFFAOYSA-N', 'BDBM50373877', 'AKOS000668650', 'DB00152', '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol', '3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'SMP1_000084', 'NCGC00017013-05', 'NCGC00017013-06', 'NCGC00188957-01', 'NCGC00188957-02', 'NS00002759', 'C00378', 'Q83187', '2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl)ethanol', 'Thiadoxine', 'Bequin', 'STL301841', '3-(2-Methyl-4-aminopyrimidine-5-ylmethyl)-4-methylthiazolium-5-ethanol', '67-03-8', 'Thiamine (hydrochloride)', 'THIAMINE HYDROCHLORIDE', 'Thiamine HCL', 'Aneurine hydrochloride', 'Vitamin B1 hydrochloride', 'Clotiamina', 'Thiamine chloride hydrochloride', 'Eskaphen', 'Betalin S', 'Thiamine dichloride', 'Beatine', 'Begiolan', 'Benerva', 'Bethiazine', 'Bevitex', 'Bevitine', 'Bithiamin', 'Bivatin', 'Eskapen', 'Metabolin', 'Slowten', 'Thiaminal', 'Thiamol', 'Thiavit', 'Tiamidon', 'Tiaminal', 'Trophite', 'Vinothiam', 'Vitaneuron', 'Bedome', 'Beuion', 'Bivita', 'Berin', 'Bewon', 'Biuno', 'Hybee', 'Apate drops', 'Lixa-beta', 'Thiamin chloride', 'Thiaminum hydrochloricum', 'Vetalin S', 'thiamine(2+) dichloride', 'Thiaminium chloride', 'Thiamin hydrochloride', 'Betabion hydrochloride', 'Usaf cb-20', 'FEMA No. 3322', 'Vitamin B hydrochloride', 'Thiaminium chloride hydrochloride', 'Thiamine monohydrochloride', 'MFCD00012780', 'Betabion', 'Vitamin b(sub 1) hydrochloride', 'Thiamine, hydrochloride', 'NSC-36226', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride hydrochloride', 'Thiamine, monohydrochloride', 'Thiamine HCl (Vitamin B1)', 'Vitamin B1 (Thiamine HCl)', '67-03-8 (HCl salt)', 'DTXSID0040622', 'CHEBI:49105', 'Thiamine Hydrochloride (Vitamin B1)', 'M572600E5P', 'CAS-67-03-8', 'NCGC00017013-01', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride hydrochloride', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride', 'Thiamine hydrochloride 10 microg/mL in Acetonitrile', 'Thiamine chloride hydrochloride;Vitamin B1 hydrochloride', 'Thiamin dichloride', 'SMR000875246', 'CCRIS 1906', 'vitamin Bl', 'UNII-M572600E5P', 'Vitamin B1 hydrochloride (VAN)', 'Thiamine hydrochloride [USP:JAN]', 'Vitamin b(sup1)', 'Aneurinehydrochloride', 'Prestwick_441', 'EINECS 200-641-8', 'NSC 36226', 'Thiamini hydrochloridum', 'Thiamine HCL (TN)', 'Vitamin B1hydrochloride', 'AI3-18993', 'Thiazolium, hydrochloride', 'VITAMIN B1 [FHFI]', 'THIAMINE HCL [INCI]', 'Thiazolium, monohydrochloride', 'SCHEMBL41101', 'MLS001332447', 'MLS001332448', 'Thiamine hydrochloride (USP)', 'Aneurine Hydrochloride Hydrate', 'Thiamine for system suitability', 'Thiamine chloride, hydrochloride', 'CHEMBL1200941', 'DTXCID8020622', 'Vitamin B1 Hydrochloride Hydrate', 'Thiamine, chloride, hydrochloride', 'HMS1569P04', 'THIAMINE HYDROCHLORIDE [MI]', 'BCP27971', 'HY-N0680', 'THIAMINE HYDROCHLORIDE [FCC]', 'Tox21_110736', 's3211', 'Thiamine hydrochloride, p.a., 98%', 'THIAMINE HYDROCHLORIDE [VANDF]', 'AKOS015905506', 'THIAMINE HYDROCHLORIDE [MART.]', 'THYMINE HYDROCHLORIDE [WHO-DD]', 'CCG-220677', 'Chloride-hydrochloride salt of thiamine', 'CS-8164', 'SB57886', 'THIAMINE HYDROCHLORIDE [USP-RS]', 'THIAMINE HYDROCHLORIDE [WHO-DD]', 'THIAMINE HYDROCHLORIDE [WHO-IP]', 'THIAMINUM HYDROCHLORICUM [HPUS]', 'Thiamine chloride hydrochloride (JP17)', 'NCGC00017013-02', '2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan- 1-ol, chloride, chloride', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium chloride monohydrochloride', 'AS-14151', 'SY010871', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride, monohydrochloride', 'DB-054984', 'THIAMINE HYDROCHLORIDE [EP IMPURITY]', 'THIAMINE HYDROCHLORIDE [ORANGE BOOK]', 'Thiamine hydrochloride, >=98%, FCC, FG', 'FT-0631293', 'FT-0777960', 'T0181', 'THIAMINE CHLORIDE HYDROCHLORIDE [JAN]', 'THIAMINE HYDROCHLORIDE [EP MONOGRAPH]', 'THIAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'THIAMINI HYDROCHLORIDUM [WHO-IP LATIN]', 'D02094', 'EN300-258109', 'Thiamine Hydrochloride (B1), analytical standard', 'THIAMINE CHLORIDE, HYDROCHLORIDE [WHO-IP]', 'Q-201928', 'Thiamine hydrochloride, tested according to Ph.Eur.', 'Q27121486', 'Thiamine hydrochloride, reagent grade, >=99% (HPLC)', 'Thiamine hydrochloride, SAJ special grade, >=98.5%', 'F0001-2415', 'F2173-0852', 'Thiamine hydrochloride, meets USP testing specifications', 'Z1954805523', 'WLN: T6N CNJ B1 DZ E1- AT5K CSJ D2Q E1 &Q &G &GH', 'Thiamine hydrochloride, 99% (dry wt.), may cont. up to 5% water', 'Thiamine Hydrochloride (Vitamin B1) 1.0 mg/ml in Methanol (as free base)', 'Thiamine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Thiamine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Thiamine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Thiamine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'THIAZOLIUM,3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-5-(2-HYDROXYETHYL)-4-METHYL-', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m- ethylthiazolium chloride, monohydrochloride', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride', '3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium dichloride', 'Thiamine hydrochloride, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m- ethyl, chloride, monohydrochloride', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride, hydrochloride (1:1:1)', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride, monohydrochloride', 'Thiamine chloride (hydrochloride); Vitamin B1 (hydrochloride)', 'thiamine', 'Thiamine (hydrochloride)', '67-03-8']	265.111759	0.00829	positive	mcebio	pluskal_mce_1D3_F16_id
IZVFFXVYBHFIHY-SKCNUYALSA-N	IZVFFXVYBHFIHY	CC(C)CCCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Lathosterol	['Lathosterol', '80-99-9', '5alpha-Cholest-7-en-3beta-ol', 'gamma-Cholesterol', 'Cholest-7-en-3-ol, (3b,5a)-', '7-Cholesten-3-beta-ol', 'Cholest-7-en-3beta-ol', 'Cholest-7-en-3-ol', '5-alpha-Cholest-7-en-3-beta-ol', 'CHEBI:17168', '(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '7-Cholesterol', 'Cholesterin [German]', 'delta(sup 7)-Cholestenol', '.DELTA.7-Cholestenol', 'Cholest-7-en-3-ol, (3.beta.,5.alpha.)-', '7-Cholesten-3-.beta.-ol', 'delta7-Cholesten-3beta-ol', '(3-beta,5-alpha)-Cholest-7-en-3-ol', 'cholesterol gr', '3beta-Hydroxy-5alpha,7-cholestene', 'gamma-Cholestenol', 'cholesta-7-enol', 'cholest-7-en-ol', 'Cholesterol Pharma', '(7)-Cholestenol', 'Delta7-Cholestenol', '3.beta.-Hydroxy-5.alpha.-cholest-7-ene', '7,(5-alpha)-Cholesten-3-beta-ol', 'Cholesterol,NF Grade', 'cholesterol extra pure', 'delta(7)-Cholestenol', 'Cholesterol - synthetic', 'Cholest-7-en-3-ol, (3-beta,5-alpha)-', 'cholesta-7-en-3beta-ol', '3b-Hydroxy-5-cholestene', 'Delta7-cholesten-3-beta-ol', 'alpha-cholest-7-en-3beta-ol', 'SCHEMBL187737', '(3beta)-Cholest-7-en-3-ol', '5-a-cholest-7-en-3-beta-ol', 'CHEMBL3138639', 'IZVFFXVYBHFIHY-SKCNUYALSA-N', 'DTXSID501015889', '(3beta,alpha)-Cholest-7-en-3-ol', '3beta-Hydroxy-5alpha-cholest-7-ene', '(3beta,5alpha)-cholest-7-en-3-ol', 'LMST01010089', 'MFCD00056176', 'AKOS024307570', '(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '1ST169686', 'NS00076595', 'C01189', 'A936558', 'Q3218465', '(1R,2S,5S,7S,11R,14R,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-ol', 'Lathosterol', 'Lathosterol', '80-99-9']	386.354866	7.388700000000009	missing	mcebio	pluskal_mce_1D3_F16_id
HVAUUPRFYPCOCA-AREMUKBSSA-O	HVAUUPRFYPCOCA	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O	PAF C-16-d4	['PAF C-16-d4', '211106-54-6', '2-[[(2R)-2-acetyloxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium', '1-O-HEXADECYL-(7,7,8,8-D4)-2-O-ACETYL-SN-GLYCERYL-3-PHOSPHORYLCHOLINE', '(2r)-2-(Acetyloxy)-3-(Hexadecyloxy)propyl 2-(Trimethylammonio)ethyl Phosphate', 'CBiol_001755', 'BSPBio_001448', 'KBioGR_000168', 'KBioSS_000168', 'SCHEMBL2546758', 'KBio2_000168', 'KBio2_002736', 'KBio2_005304', 'KBio3_000335', 'KBio3_000336', 'Bio1_000041', 'Bio1_000530', 'Bio1_001019', 'Bio2_000168', 'Bio2_000648', 'Platelet-activating Factor C-16-d4', 'IDI1_033918', 'NS00070475', 'SR-01000946536', 'SR-01000946536-1', 'PFS', 'PAF', 'LS-187258', 'O-(1-O-Hexadecyl-2-O-acetyl-L-glycero-3-phospho)choline', '74389-68-7', 'Platelet activating factor', 'C16-PAF', 'PAF (C16)', 'Platelet-activating factor', 'PAF acether', '1-O-Hexadecyl-2-acetyl-sn-glycero-3-phosphocholine', '1-O-Hexadecyl-platelet-activating factor', 'Hag-PC', 'APRL', 'Hexadecyl-paf-acether', '1-O-Hexadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine', 'PAF C-16', 'Blood platelet-activating factor', 'Platelet-activating factor C16', '1-O-Hexadecyl-2-O-acetyl-sn-glycero-3-phosphocholine', 'C16-PAF acether', '1-Hexadecyl-2-acetyl-glycero-3-phosphocholine', '1-O-Hexadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine', '1-Hexadecyl-2-acetyl-sn-glycero-3-phosphocholine', 'Platelet-activating factor acether', 'Blood platelet-activating factor acether', '1-O-Hexadecyl-2-O-acetyl-sn-glycero-3-phosophocholine', 'PAF 16', 'CHEBI:44811', '3-sn-Phosphatidylcholine, 1-hexadecyl-2-acetyl', '42EWD89I80', '[(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate', '2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine', 'beta-acetyl-gamma-O-hexadecyl-L-alpha-phosphatidylcholine', 'PC(O-16:0/2:0)', '3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, 4-oxide, (7R)-', '3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, 4-oxide, (R)-', 'PC(o18:0)', '3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-, inner salt, 4-oxide, (R)-', 'PAF C16', '[3H]PAF', '[3H]platelet activating factor', 'PAF(C16)', '[(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-trimethylazaniumylethyl phosphate', '((2R)-2-ACETYLOXY-3-HEXADECOXYPROPYL) 2-TRIMETHYLAZANIUMYLETHYL PHOSPHATE', '(2r)-2-acetoxy-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate', 'MFCD00043214', '1-O-hexadecyl PAF', '2-Acetyl-1-hexadecyl-sn-glycero-3-phosphocholine', 'bloodplatelet-activatingfactor', 'C16 PAF', 'SCHEMBL433361', 'UNII-42EWD89I80', 'BML3-E03', 'GTPL1831', 'GTPL1833', 'CHEMBL1235246', 'BDBM85035', 'C16:0 PAF', 'platelet-activating factor C-16', 'DTXSID00225377', 'PAF (Platelet Activating Factor)', '1-O-Palmityl-2-acetyl-sn-glycero-3-phosphocholine monohydrate', 'HMS1361I10', 'HMS1791I10', 'HMS1989I10', 'HMS3402I10', 'HMS3648N18', 'ZCA38968', 'LMGP01020046', 'AKOS024457347', 'DB02261', 'NCGC00161373-01', 'NCGC00161373-02', 'NCGC00161373-03', 'CAS_65154-06-5', 'HY-108635', 'CS-0029366', '1-O-Hexadecyl-2-acetyl-sn-glycerophosphocholine', 'A917451', 'PLATELET-ACTIVATING FACTOR (1-O-HEXADECYL)', 'Q420577', 'beta-Acetyl-gamma-O-hexadecyl-L-alpha-phosphatidylcholine hydrate', 'C16-02:0 PC, 1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine, powder', 'C16-02:0 PC, 1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine, chloroform', 'Platelet activating factor C 16;1-O-hexadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine', '(7R)-7-(Acetyloxy)-4-hydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphapentacosan-1-aminium-4-oxide', '(R)-7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphapentacosan-1-aminium hydroxide inner salt 4-oxide', '3,5,9-TRIOXA-4-PHOSPHAPENTACOSAN-1-AMINIUM, 7-(ACETYLOXY)-4-HYDROXY-N,N,N-TRIMETHYL-, INNER SALT, 4-OXIDE, (7R)-', '3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-, inner salt, 4-oxide, (7R)- (9CI)', '3,5,9-Trioxa-4-phosphapentacosan-1-aminium,7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-, inner salt, 4-oxide, (7R)-', 'ethanaminium, 2-[[[[(2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl]oxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt', 'PAF C-16-d4', 'C16-PAF', '74389-68-7']	524.371066	6.255800000000007	positive	mcebio	pluskal_mce_1D3_F16_id
HQFNFOOGGLSBBT-AWNIVKPZSA-N	HQFNFOOGGLSBBT	COc1c(OCc2c(C(F)(F)F)cc(C(F)(F)F)cc2)ccc(C=C(C#N)C(=O)Nc2nnc(C(F)(F)F)s2)c1	COc1c(OCc2c(C(F)(F)F)cc(C(F)(F)F)cc2)ccc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)c1	XCT790	['XCT790', '725247-18-7', 'XCT 790', 'XCT-790', '796844-24-1', '3-[4-(2,4-Bis-trifluoromethylbenzyloxy)-3-methoxyphenyl]-2-cyano-N-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)acrylamide', 'A4CE428LGJ', 'CHEMBL189753', '(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide', 'CHEBI:79999', 'MFCD08277031', '(E)-3-[4-[[2, 4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5- (trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide', '(E)-3-(4-((2,4-Bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyano-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)acrylamide', '2-Propenamide, 3-(4-((2,4-bis(trifluoromethyl)phenyl)methoxy)-3-methoxyphenyl)-2-cyano-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)-', '3-(4-((2,4-Bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyano-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)acrylamide', '3-(4-((2,4-Bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyano-N-(5-trifluoromethyl-(1,3,4)thiadiazol-2-yl)acrylamide', '3-(4-((2,4-Bis(trifluoromethyl)phenyl)methoxy)-3-methoxyphenyl)-2-cyano-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)-2-propenamide', '(2E)-3-(4-((2,4-Bis(trifluoromethyl)phenyl)methoxy)-3-methoxyphenyl)-2-cyano-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)-2-propenamide', '(2E)-3-[4-[[2,4-Bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2-propenamide', '2-Propenamide, 3-(4-((2,4-bis(trifluoromethyl)phenyl)methoxy)-3-methoxyphenyl)-2-cyano-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)-, (2E)-', '2-Propenamide, 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-, (2E)-', 'UNII-A4CE428LGJ', 'GTPL2832', 'HQFNFOOGGLSBBT-AWNIVKPZSA-N', 'HMS3263N08', 'AMY40919', 'BCP08393', 'EX-A1708', 'Tox21_501263', 'BDBM50155833', 'FD5021', 'AKOS024457878', 'AKOS037644991', 'CCG-222567', 'LP01263', 'SDCCGSBI-0633819.P001', 'NCGC00165952-01', 'NCGC00165952-02', 'NCGC00165952-03', 'NCGC00165952-04', 'NCGC00165952-07', 'NCGC00165952-08', 'NCGC00261948-01', 'XCT790, >=98% (HPLC), solid', 'AC-33712', 'AS-55852', 'BCB03_000874', 'HY-10426', 'S0407', 'A899925', 'Q8041720', 'BRD-K00044672-001-01-8', '3-(4-(2,4-bis(trifluoromethyl)benzyloxy)-3-methoxyphenyl)-2-cyano-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)acrylamide', '3-[4-(2,4-Bis-trifluoromethyl-benzyloxy)-3-methoxy-phenyl]-2-cyano-N-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-acrylamide', '3-(4-{[2,4-bis(trifluoromethyl)phenyl]methoxy}-3-methoxyphenyl)-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide', 'XCT790', 'XCT790', '725247-18-7']	596.056465	5.148800000000002	negative	mcebio	pluskal_mce_1D3_F17_id
MFRBFANVIMHOEQ-UHFFFAOYSA-N	MFRBFANVIMHOEQ	COc1cccc(-c2nn(CCN3CCOCC3)c(=O)c(C)c2)c1	COc1cccc(-c2nn(CCN3CCOCC3)c(=O)c(C)c2)c1	398MJD2ACQ	['398MJD2ACQ', '13299-98-4', '6-(3-Methoxyphenyl)-4-methyl-2-(2-(4-morpholinyl)ethyl)-3(2H)-pyridazinone', '6-(3-Methoxyphenyl)-4-methyl-2-(2-morpholinoethyl)pyridazin-3(2H)-one', '3(2H)-Pyridazinone, 6-(3-methoxyphenyl)-4-methyl-2-(2-(4-morpholinyl)ethyl)-', 'UNII-398MJD2ACQ', '13299-99-5', 'MAT2A inhibitor 2', '6-(3-Methoxyphenyl)-4-methyl-2-(2-morpholinoethyl)pyridazin-3(2H)-one hydrochloride', '3(2H)-Pyridazinone, 6-(m-methoxyphenyl)-4-methyl-2-(2-morpholinoethyl)-, hydrochloride', '6-(m-Methoxyphenyl)-4-methyl-2-(2-morpholinoethyl)-3(2H)-pyridazinone hydrochloride', 'AZG477HC22', 'AG270', 'RUN99995', '13299-99-5 (HCl)', 'C18H24ClN3O3', 'AG 270', 'Morpholinoethyl-2 methyl-4 (m-methoxyphenyl)-6 pyridazone-3 chlorhydrate [French]', 'UNII-AZG477HC22', 'AG-270(MAT2A inhibitor 1)', 'DTXSID20157888', 'AG-270 (MAT2A inhibitor 1)', 'EX-A5020', 'MFCD01692601', 'AKOS037648686', 'Morpholinoethyl-2 methyl-4 (m-methoxyphenyl)-6 pyridazone-3 chlorhydrate', '3(2H)-Pyridazinone, 6-(m-methoxyphenyl)-4-methyl-2-(2-morpholinoethyl)-, monohydrochloride', 'BS-15201', 'HY-112569', 'CS-0046765', 'N17040', '6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)pyridazin-3-one;hydrochloride', '6-(3-Methoxyphenyl)-4-methyl-2-(2-morpholinoethyl)pyridazin-3(2H)-one xhydrochloride', '6-(3-Methoxyphenyl)-4-methyl-2-(2-morpholinoethyl)pyridazin-3(2H)-onehydrochloride', '14660-66-3', '6-(3-METHOXYPHENYL)-4-METHYL-2-(2-(4-MORPHOLINYL)ETHYL)-3(2H)-PYRIDAZINONE HYDROCHLORIDE', '398MJD2ACQ', 'MAT2A inhibitor 2', '13299-99-5']	329.173942	1.5622699999999998	positive	mcebio	pluskal_mce_1D3_F17_id
UVTNFZQICZKOEM-UHFFFAOYSA-N	UVTNFZQICZKOEM	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	disopyramide	['disopyramide', '3737-09-5', 'Dicorantil', 'Isorythm', 'Ritmodan', 'Lispine', 'Disopiramida', 'Rythmodan', 'Rythmodan P', 'Searle 703', 'Disopyramidum', 'Ritmilen', 'Disopyramidum [INN-Latin]', 'Dl-disopyramide', 'Disopiramida [INN-Spanish]', 'SC 7031', 'Disopyramide Free Base', '(rs)-disopyramide', 'SC-7031', 'Searle-703', 'gamma-Diisopropylamino-alpha-phenyl-alpha-(2-pyridyl)butyramide', 'GFO928U8MQ', '(+/-)-DISOPYRAMIDE', 'H 3292', 'CHEBI:4657', '1216989-88-6', 'DTXSID1045536', 'alpha-(2-(Diisopropylamino)ethyl)-alpha-phenyl-2-pyridineacetamide', '2-Pyridineacetamide, alpha-(2-(bis(1-methylethyl)amino)ethyl)-alpha-phenyl-', 'alpha-Diisopropylaminoethyl-alpha-phenylpyridine-2-acetamide', 'EINECS 223-110-2', 'MFCD00057366', 'CHEMBL517', 'UNII-GFO928U8MQ', 'disopiramide', '4-(diisopropylamino)-2-phenyl-2-pyridin-2-ylbutanamide', 'DTXCID9025536', '4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide', '3737-09-5 (free base)', 'H-3292', '4-(diisopropylamino)-2-phenyl-2-(pyridin-2-yl)butanamide', 'NCGC00015358-18', '2-Pyridineacetamide, alpha-(2-(diisopropylamino)ethyl)-alpha-phenyl-', 'Disopyramidum (INN-Latin)', 'Disopiramida (INN-Spanish)', '2-Pyridineacetamide, .alpha.-[2-[bis(1-methylethyl)amino]ethyl]-.alpha.-phenyl-', 'DISOPYRAMIDE (MART.)', 'DISOPYRAMIDE [MART.]', 'Diisopyramide', 'DISOPYRAMIDE (EP MONOGRAPH)', 'DISOPYRAMIDE [EP MONOGRAPH]', 'CAS-3737-09-5', 'Rythmodan P (TN)', 'SR-01000003039', 'ALPHA-[2-(DIISOPROPYLAMINO)ETHYL]-ALPHA-PHENYL-2-PYRIDINEACETAMIDE', '2-PYRIDINEACETAMIDE, .ALPHA.-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-.ALPHA.-PHENYL-', '4-(diisopropylamino)-2-phenyl-2-(2-pyridyl)butanamide', 'NCGC00016985-01', 'Prestwick_681', 'Norpace (Salt/Mix)', 'Spectrum_001008', 'Prestwick0_000266', 'Prestwick1_000266', 'Prestwick2_000266', 'Prestwick3_000266', 'Spectrum2_001033', 'Spectrum3_000404', 'Spectrum4_000524', 'Spectrum5_000943', 'DISOPYRAMIDE [MI]', 'DISOPYRAMIDE [INN]', 'DISOPYRAMIDE [JAN]', 'D 7644', 'DISOPYRAMIDE [USAN]', 'DISOPYRAMIDE [VANDF]', 'Lopac0_000402', 'Lopac0_000411', 'SCHEMBL16153', 'BSPBio_000112', 'BSPBio_001928', 'KBioGR_001127', 'KBioSS_001488', 'MLS002222242', 'DISOPYRAMIDE [WHO-DD]', 'DivK1c_000489', 'SPBio_001245', 'SPBio_002331', 'BPBio1_000124', 'GTPL7167', 'SC 13957 (Salt/Mix)', 'SCHEMBL23931452', 'KBio1_000489', 'KBio2_001488', 'KBio2_004056', 'KBio2_006624', 'KBio3_001148', 'C01BA03', 'Disopyramide (JP17/USAN/INN)', 'NINDS_000489', 'HMS1568F14', 'HMS2095F14', 'HMS2234G08', 'HMS3261A06', 'HMS3369O21', 'HMS3712F14', 'HMS3886E08', 'Disopyramide [USAN:INN:BAN:JAN]', 'Disopyramide 1.0 mg/ml in Methanol', 'Tox21_110727', 'Tox21_500402', 'BDBM50028893', 'NSC791109', 's5490', 'AKOS015894712', 'Tox21_110727_1', 'CCG-204495', 'DB00280', 'LP00402', 'NSC-791109', 'SDCCGSBI-0050388.P006', 'IDI1_000489', 'NCGC00015358-04', 'NCGC00015358-05', 'NCGC00015358-06', 'NCGC00015358-08', 'NCGC00015358-09', 'NCGC00015358-10', 'NCGC00015358-11', 'NCGC00015358-12', 'NCGC00015358-13', 'NCGC00015358-14', 'NCGC00015358-15', 'NCGC00015358-19', 'NCGC00015358-24', 'NCGC00015358-25', 'NCGC00093829-01', 'NCGC00093829-02', 'NCGC00093829-03', 'NCGC00261087-01', 'AC-16018', 'BS-17145', 'HY-12533', 'SMR001307254', 'SY052319', 'SBI-0050388.P005', 'AB00053462', 'CS-0011990', 'D2793', 'EU-0100402', 'NS00003733', 'C06965', 'D00303', 'T70845', 'AB00053462_16', 'AB00053462_17', 'Q425120', 'SR-01000003039-3', '4-Diisopropylamino-2-phenyl-2-(2-pyridyl)-butyramide', 'BRD-A29734509-001-03-8', 'BRD-A29734509-011-02-9', 'BRD-A29734509-011-06-0', 'SR-01000003039-10', '4-(Diisopropylamino)-2-phenyl-2-(2-pyridinyl)butanamide', '4-(Diisopropylamino)-2-phenyl-2-(2-pyridyl)butyramide', 'Z1556052559', '4-(Diisopropylamino)-2-phenyl-2-(2-pyridinyl)butanamide #', '4-DIISOPROPYLAMINO-2-PHENYL-2-(2-PYRIDYL)BUTYRAMIDE', 'Disopyramide, European Pharmacopoeia (EP) Reference Standard', '4-[bis(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanamide', '(2RS)- 4-Bis(1-methylethyl)amino-2-phenyl-2-(pyridin-2-yl)butanamide', '.alpha.-(2-(Diisopropylamino)ethyl)-.alpha.-phenyl-2-pyridineacetamide', '.gamma.-Diisopropylamino-.alpha.-phenyl-.alpha.-(2-pyridyl)butyramide', '2-Pyridineacetamide, .alpha.-[2-(diisopropylamino)ethyl]-.alpha.-phenyl-', '4-[bis(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanimidic acid', 'alpha-[2-[Bis(1-methylethyl)amino]ethyl]-alpha-phenyl-2-pyridineacetamide', 'racemic 2-phenyl-2-(2-pyridyl)-4-[N,N-bis(1-methylethyl)amino]butanamide', 'FT-0667714', 'Dicorantil; SC-7031', 'disopyramide', 'Disopyramide', '3737-09-5']	339.231063	3.252480000000002	positive	mcebio	pluskal_mce_1D3_F17_id
KHSCYOFDKADJDJ-NQLMQOPMSA-N	KHSCYOFDKADJDJ	C=C(CO)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12	C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	Cynaropicrin	['Cynaropicrin', '35730-78-0', 'Cynaropikrin', '2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester', 'CHEBI:4038', 'CHEMBL374146', 'M9233789I9', 'UNII-M9233789I9', '[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate', '2-Propenoic acid, 2-(hydroxymethyl)-, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-', 'MEGxp0_001095', 'SCHEMBL1711811', 'ACon1_000045', 'DTXSID20957143', 'HY-N2350', 'BDBM50194430', 'AKOS032971358', 'CS-8041', 'FS-8077', 'NCGC00168845-01', 'NCGC00168845-02', 'XC160151', 'NS00094008', 'Cynaropicrin - Cynara cardunculus (artichoke)', 'C09385', 'G16186', 'A901510', 'BRD-K51428447-001-01-5', 'Q15410905', '2-PROPENOIC ACID, 2-(HYDROXYMETHYL)-, DODECAHYDRO-8-HYDROXY-3,6,9-TRIS(METHYLENE)-2-OXOAZULENO(4,5-B)FURAN-4-YL ESTER, (3AR-(3A.ALPHA.,4.ALPHA.,6A.ALPHA.,8.BETA.,9A.ALPHA.,9B.BETA.))-', '8-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate', 'Cynaropicrin', 'Cynaropicrin', '35730-78-0']	346.141638	1.0576	both	mcebio	pluskal_mce_1D3_F17_id
NOHQEAFAESMMDX-UHFFFAOYSA-N	NOHQEAFAESMMDX	CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12	CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12	KIRA6	"['KIRA6', '1589527-65-0', '1-(4-(8-amino-3-(tert-butyl)imidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl)-3-(3-(trifluoromethyl)phenyl)urea', '1-(4-(8-Amino-3-tert-butylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl)-3-(3-(trifluoromethyl)phenyl)urea', ""Urea, N-[4-[8-amino-3-(1,1-dimethylethyl)imidazo[1,5-a]pyrazin-1-yl]-1-naphthalenyl]-N'-[3-(trifluoromethyl)phenyl]-"", '1-[4-(8-amino-3-tert-butylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea', '3-(4-{8-amino-3-tert-butylimidazo[1,5-a]pyrazin-1-yl}naphthalen-1-yl)-1-[3-(trifluoromethyl)phenyl]urea', 'KIRA 6', 'SCHEMBL16964584', 'C28H25F3N6O', 'NOHQEAFAESMMDX-UHFFFAOYSA-N', 'BDBM192720', 'BCP26100', 'EX-A2581', 's8658', 'AKOS027423937', 'AB90807', 'CCG-269842', 'CS-6901', 'AC-36160', 'HY-19708', 'EN300-195606', 'G14623', 'Z2689324163', '1-((1E,4Z)-4-(8-amino-3-(tert-butyl)imidazo[1,5-a]pyrazin-1(7H)-ylidene)naphthalen-1(4H)-ylidene)-3-(3-(trifluoromethyl)phenyl)urea', '3-(4-{8-amino-3-tert-butyl-1H,7H-imidazo[1,5-a]pyrazin-1-ylidene}-1,4-dihydronaphthalen-1-ylidene)-1-[3-(trifluoromethyl)phenyl]urea', 'KIRA6', 'KIRA6', '1589527-65-0']"	518.204194	4.818100000000003	both	mcebio	pluskal_mce_1D3_F17_id
LVXJQMNHJWSHET-AATRIKPKSA-N	LVXJQMNHJWSHET	COc1c(NC(=O)C=CCN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	COc1c(NC(=O)/C=C/CN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	Dacomitinib	['Dacomitinib', '1110813-31-4', 'PF-00299804', 'PF299804', 'Dacomitinib (PF299804, PF299)', '(E)-N-(4-((3-chloro-4-fluorophenyl)aMino)-7-Methoxyquinazolin-6-yl)-4-(piperidin-1-yl)but-2-enaMide', 'Dacomitinib anhydrous', '(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide', 'Dacomitinib (PF299804)', '2XJX250C20', 'PF 00299804-03', 'Dacomitinib (INN)', '(2e)-N-{4-[(3-Chloro-4-Fluorophenyl)amino]-7-Methoxyquinazolin-6-Yl}-4-(Piperidin-1-Yl)but-2-Enamide', 'DACOMITINIB [INN]', 'pf00299804', 'PF-299804 (Dacomitinib PF-00299804)', '(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide', 'Dacomitinib [USAN:INN]', 'dacomitinibum', 'UNII-2XJX250C20', 'PF299', '(E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide', 'DACOMITINIB [WHO-DD]', 'MLS006011275', 'GTPL7422', 'CHEMBL2110732', 'CHEBI:91466', 'DTXSID50149493', 'EX-A030', 'CHEBI:132268', 'BDBM112499', 'Dacomitinib (PF-00299804)', 'AMY21292', 'BCP02530', 'MFCD19443734', 'NSC765888', 'NSC800084', 's2727', 'AKOS025401818', 'CCG-264987', 'CS-0500', 'DB11963', 'NSC-765888', 'NSC-800084', 'US8623883, No. 2', 'NCGC00263185-09', 'NCGC00263185-10', 'AC-25915', 'AS-57686', 'HY-13272', 'SMR004703025', 'D5450', 'NS00072953', 'SW219155-1', 'D09883', 'Dacomitinib (PF299804, PF-00299804)', 'EN300-7406881', 'J-500784', 'Q17130597', '(2E)-N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-METHOXYQUINAZOLIN-6-YL)-4-PIPERIDIN-1-YLBUT-2-ENAMIDE', '(2E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide', '(E)-N-(4-(3-Chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-yl)-4-(piperidin-1-yl)but-2-enamide', '(E)-N-[4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide', '2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-methoxy-6-quinazolinyl)-4-(1-piperidinyl)-, (2E)-', 'PF-299804', 'PF-299', 'PF-00299804; PF-299804', 'Dacomitinib', 'Dacomitinib', '1110813-31-4']	469.168081	3.122440000000001	both	mcebio	pluskal_mce_1D3_F18_id
JOVXNHIPEIWDDU-UHFFFAOYSA-N	JOVXNHIPEIWDDU	C[N+](C)(C)CCC(=O)c1cc2ccccc2cc1	C[N+](C)(C)CCC(=O)c1cc2ccccc2cc1	beta-NETA	['beta-NETA', 'trimethyl-(3-naphthalen-2-yl-3-oxopropyl)azanium', 'SCHEMBL12648457', '31059-54-8', 'β-NETA', '2-Naphthoylethyltrimethylammonium', 'trimethyl-(3-naphthalen-2-yl-3-oxopropyl)azanium;iodide', '2-Naphthalenepropanaminium, N,N,N-trimethyl-gamma-oxo-, iodide (1:1)', '2-(beta-Naphthoyl)ethyltrimethylammonium iodide', '-NETA', 'SCHEMBL11253161', 'DTXSID60953164', 'AKOS040741094', 'MS-25926', 'HY-124957', 'CS-0089727', '2-Naphthalenepropanaminium, N,N,N-trimethyl-gamma-oxo-, iodide', 'N,N,N-trimethyl-3-(naphthalen-2-yl)-3-oxopropan-1-aminium iodide', 'beta-NETA', 'β-NETA', '31059-54-8']	242.153941	2.635670000000001	positive	mcebio	pluskal_mce_1D3_F18_id
OQGRFQCUGLKSAV-JTQLQIEISA-N	OQGRFQCUGLKSAV	O=C1CCC(NC(=O)Cc2ccccc2)C(=O)N1	O=C1CC[C@H](NC(=O)Cc2ccccc2)C(=O)N1	Antineoplaston A10	['Antineoplaston A10', '91531-30-5', 'Antineoplaston A 10', 'N-[(3S)-2,6-dioxopiperidin-3-yl]-2-phenylacetamide', 'atengenal', '16VY3TM7ZO', 'Antineoplaston-A10', '(S)-N-(2,6-Dioxopiperidin-3-yl)-2-phenylacetamide', 'N-[(3s)-2,6-dioxo-3-piperidyl]-2-phenyl-acetamide', 'Benzeneacetamide, N-(2,6-dioxo-3-piperidinyl)-, (S)-', 'A 10', 'UNII-16VY3TM7ZO', 'A-10', 'Cengenal', '3-(N-Phenylacetylamino)-2,6-piperidinedione', 'N-(2,6-Dioxo-3-piperidinyl)benzeneacetamide', '3-((Phenylacetyl)amino)-2,6-piperidinedione', 'AntineoplastonA10', 'Antineoplaston A10 capsules', 'ANP-A10', 'A10', 'CHEMBL1980825', 'SCHEMBL20772654', 'DTXSID00919683', 'US11802131, Example 1', 'BDBM631074', 'MFCD26961095', 'NSC619130', 'AKOS040759084', 'ANTINEOPLASTON A 10 [WHO-DD]', 'DB11702', 'NSC-619130', 'AS-84380', 'NCI60_005691', 'HY-128553', 'CS-0095862', 'NS00068684', 'D80851', 'EN300-19309346', 'Q27251844', 'BENZENEACETAMIDE, N-((3S)-2,6-DIOXO-3-PIPERIDINYL)-', 'N-(6-Hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-2-phenylethanimidic acid', 'ANTINEOPLASTON A-10', 'Antineoplaston A10', 'Antineoplaston A10', '91531-30-5']	246.100442	0.0957899999999998	missing	mcebio	pluskal_mce_1D3_F18_id
FZWBNHMXJMCXLU-UHFFFAOYSA-N	FZWBNHMXJMCXLU	O=CC(O)C(O)C(O)C(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	O=CC(O)C(O)C(O)C(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	DEXTRAN	['DEXTRAN', '9004-54-0', 'Dextran 40', 'Macrodex', '2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal', 'Hexopyranosyl-(1->6)hexopyranosyl-(1->6)hexose', 'Dextran 70', '6-O-(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-D-glucose', '13382-86-0', 'Medium', 'Dextran T40', 'Dextran-500kd', 'SEPHADEX G-50', 'Dextran (MW 70000)', 'Dextran (Mw 150000)', 'SCHEMBL12557981', 'DTXSID00864149', 'FZWBNHMXJMCXLU-UHFFFAOYSA-N', '(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal', 'BCP13568', 'AKOS015915689', 'D1448', 'D1449', 'DEX 500; Detrax 40; Dextranen; Dextraven', 'G72625', '2,3,4,5-tetrahydroxy-6-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal', 'FT-0624533', 'FT-0624535', 'FT-0776551', 'B1999-079228', 'DEXTRAN', 'Dextran', '9004-54-0']	504.169035	-7.730399999999989	missing	mcebio	pluskal_mce_1D3_F18_id
PTVWPYVOOKLBCG-ZDUSSCGKSA-N	PTVWPYVOOKLBCG	OCC(O)CN1CCN(c2ccccc2)CC1	OC[C@@H](O)CN1CCN(c2ccccc2)CC1	Levodropropizine	['Levodropropizine', '99291-25-5', '(S)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol', 'Levotuss', 'Danka', '(-)-Dropropizine', '(S)-(-)-Dropropizine', 'Levdropropizine', 'Rapitux', '(2S)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol', 'Levodropropizina', 'Levodropropizinum', 'Levopront', 'Levodropropizine [INN]', 'L-dropropizine', 'dipropizine, (S)-isomer', 'Dropropizine, (s)-', '(-)-(S)-3-(4-Phenyl-1-piperazinyl)-1,2-propanediol', '1,2-Propanediol, 3-(4-phenyl-1-piperazinyl)-, (2S)-', 'CHEBI:82722', '3O31P6T4G3', 'DF-526', 'Levodropropizine (INN)', 'Dropropizine S-form', 'Levodropropizinum [INN-Latin]', 'Levodropropizina [INN-Spanish]', 'DF 526', 'Levodropropizine [INN:BAN]', 'Salvituss', 'UNII-3O31P6T4G3', 'Levopront (TN)', 'CAS-17692-31-8', 'S(-)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol', 'LVDP', 'Levodropropizine impurity A', 'SCHEMBL29043', '(s)-3-(4-phenyl-1-piperazinyl)-1,2-propanediol', 'CHEMBL1288810', 'DTXSID8023210', 'LEVODROPROPIZINE [MART.]', '1,2-Propanediol, 3-(4-phenylpiperazin-1-yl)-, S(-)-', 'DROPROPIZINE S-FORM [MI]', 'LEVODROPROPIZINE [WHO-DD]', 'PTVWPYVOOKLBCG-ZDUSSCGKSA-N', 'HMS3885B07', 'HY-B1895', 'MFCD00866852', 's4131', 'AKOS015889397', 'AC-2084', 'AC-8088', 'BCP9000850', 'CCG-266840', 'CS-5212', 'DB12472', 'LEVODROPROPIZINE [EP MONOGRAPH]', 'NCGC00016730-01', 'NCGC00018230-01', 'NCGC00018230-06', 'AS-12822', 'BCP0726000048', 'L0339', 'NS00096429', 'D08119', 'F15098', 'EN300-1718684', 'A845991', 'AO-022/43512153', 'Q408131', 'Q-100916', 'BRD-K83551379-001-02-6', 'S-(-)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol', 'Z301111588', '(2S)-3-(4-PHENYL-1-PIPERAZINYL)-1,2-PROPANEDIOL', '1,2-PROPANEDIOL, 3-(4-PHENYL-1-PIPERAZINYL)-, (S)-', 'Levodropropizine; (2S)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol', '99291-24-4', 'Levodropropizine (S-Dropropizine)', 'BBL036696', 'STL559075', '(S)-(-)-Dropropizine; DF-526', 'Levodropropizine', 'Levodropropizine', '99291-25-5']	236.152478	-0.2188100000000001	positive	mcebio	pluskal_mce_1D3_F18_id
KKGQTZUTZRNORY-UHFFFAOYSA-N	KKGQTZUTZRNORY	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	Fingolimod	['Fingolimod', '162359-55-9', '2-Amino-2-(4-octylphenethyl)propane-1,3-diol', '2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol', 'Fty-720', 'Fingolimod [INN]', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol', 'fingolimodum', 'UNII-3QN8BYN5QF', '3QN8BYN5QF', '1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-', 'CHEBI:63115', '1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-', 'Gilenya (TN)', '2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol', 'CHEMBL314854', 'DTXSID40167363', 'Fingolimod (INN)', 'FINGOLIMOD (MART.)', 'FINGOLIMOD [MART.]', 'FTY-720A', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol', '2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol', 'C19H33NO2', 'Fingolimod- Bio-X', 'FINGOLIMOD [MI]', 'FINGOLIMOD [VANDF]', 'SCHEMBL7445', 'FINGOLIMOD [WHO-DD]', 'GTPL2407', 'DTXCID0089854', 'FINGOLIMOD [ORANGE BOOK]', 'L04AA27', 'HMS3743O13', 'AMY22173', 'BCP05969', 'BDBM50158336', 'NSC755643', 's5950', 'AKOS015999594', 'DB05286', 'DB08868', 'NSC-755643', 'NCGC00188399-01', 'NCGC00188399-03', 'NCGC00188399-04', 'NCGC00188399-06', 'NCGC00188399-16', 'AC-25899', 'AS-68987', 'BF164460', 'HY-11063', 'NS00016757', '2-(4-octylphenethyl)-2-aminopropane-1,3-diol', 'D10001', 'D70458', '2-amino-2-(4-octylphenyl)ethylpropane-1,3-diol', 'EN300-18802383', 'Q425137', '2-amino-2-hydroxymethyl-4-(4-(octyl)phenyl)butanol', 'BRD-K88025533-003-01-7', '2-Amino-2-[2-(4-octyl-phenyl)-ethyl]-propane-1,3-diol', 'FingoliMod Base', '2-(4-octylphenylethyl)-2-aminopropane-1,3-diol', 'STL445699', 'DB-064455', 'FT-0660847', '162359-56-0', 'Fingolimod (hydrochloride)', 'Fingolimod hydrochloride', 'FTY720', 'Fingolimod HCl', 'Gilenia', 'Gilenya', 'Fty 720', 'Fingolimod (FTY720) HCl', '2-Amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride', 'Fingolimod, HCl', 'Fingolimod hydrochloride [USAN]', '2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride', 'FTY720 free base', 'CHEBI:63112', 'Fingolimod hydrochlorid', '2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride', '2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrochloride', 'FTY720 hydrochloride', 'Fingolimod (as hydrochloride)', 'FTY720-d4 Hydrochloride', 'FTY-720 HYDROCHLORIDE', 'G926EC510T', 'MFCD00939512', '1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, hydrochloride', '1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride', '2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol hydrochloride', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol, hydrochloride', 'Imusera', 'UNII-G926EC510T', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol hydrochloride', 'FTY720,Fingolimod', 'Fingolimodhydrochloride', 'FTY720 - Fingolimod', 'Fingolimod HClFTY-720', 'Epitope ID:156573', 'SCHEMBL81362', 'MLS006010179', 'CHEMBL544665', 'Fingolimod hydrochloride- Bio-X', 'DTXSID00167364', 'EX-A960', 'TDI-132', 'BCPP000225', 'BCP01808', '2-AMINO-2-[2-(4-OCTYL-PHENYL)-ETHYL]-PROPANE-1,3-DIOL HCL', 'Fingolimod hydrochloride (JAN/USAN)', 'FINGOLIMOD HYDROCHLORIDE [MI]', 's5002', 'FINGOLIMOD HYDROCHLORIDE [JAN]', 'AKOS005145784', 'AC-1929', 'AM84549', 'BCP9000705', 'CCG-265016', 'CS-0114', 'KS-1172', 'FINGOLIMOD HYDROCHLORIDE [USP-RS]', 'FINGOLIMOD HYDROCHLORIDE [WHO-DD]', 'BF164458', 'HY-12005', 'SMR004701287', 'SY057854', 'DB-014816', 'F1018', 'FT-0643569', 'SW219384-1', 'EC-000.2314', 'FINGOLIMOD HYDROCHLORIDE [ORANGE BOOK]', 'A25158', 'D04187', 'FINGOLIMOD HYDROCHLORIDE [EP MONOGRAPH]', 'FINGOLIMOD HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000942237', 'Q-101363', 'SR-01000942237-2', 'Q27132395', '2-(4-octylphenethyl)-2-aminopropane-1,3-diol hydrochloride', '2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol hydrochloride', '2-Amino-2-[2-(4-octylphenyl)-ethyl]-1,3-propanediol hydrochloride', '[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]azanium;chloride', '2-Amino-2-[2-(4-n-octylphenyl)ethyl]propane-1,3-diol Hydrochloride', '2-Amino-2-[2-(4-octyl-phenyl)-ethyl]-propane -1,3-diol hydrochloride', '2-Amino-2-[2-(4-octyl-phenyl)-ethyl]-propane-1,3-diol hydrochloride', '1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride (1:1)', 'Fingolimod', 'Fingolimod (hydrochloride)', '162359-56-0']	307.251129	3.0948800000000007	positive	mcebio	pluskal_mce_1D3_F18_id
MDZKJHQSJHYOHJ-LLICELPBSA-N	MDZKJHQSJHYOHJ	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Maslinic acid	['Maslinic acid', '4373-41-5', 'Crategolic acid', 'Maslic acid', 'Crataegolic acid', 'Masilinic acid', '2alpha-hydroxyoleanolic acid', 'UNII-E233J88OHQ', 'E233J88OHQ', 'CHEBI:66682', 'HSDB 8099', '(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'CHEMBL201515', 'DTXSID30905074', 'MFCD00049293', '2alpha,3beta-dihydroxyurs-12-en-29-oic acid', 'Maslinicacid', 'Olean-12-en-28-oic acid, 2,3-dihydroxy-, (2.alpha.,3.beta.)-', '(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-Dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid', 'Maslinic-acid', '2alpha-Hydroxyoleanoic Acid', 'MASLINIC ACID [INCI]', 'SCHEMBL570425', '(R)-4-CHLOROMANDELICACID', 'DTXCID101334176', 'HMS3886H14', 'Maslinic acid, analytical standard', 'Maslinic acid, >=98% (HPLC)', '(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', 'EX-A6799', 'HY-N0629', 'BDBM50175892', 's9040', '2.ALPHA.-HYDROXYOLEANOLIC ACID', 'AKOS015951204', 'CCG-269468', 'Crategolic acid;2-Hydroxyoleanolic acid', 'CS-3801', 'LMPR0106180014', 'EMD-1176098', 'NCGC00390255-06', 'AC-33937', 'AS-56463', 'C16939', '2alpha,3beta-dihydroxy-12-oleanen-28-oic acid', '2alpha,3beta-dihydroxy-olean-12-en-28-oic acid', '2alpha,3beta-dihydroxyolean-12-en-28-oic acid', 'Q-101529', 'Q1907191', '(2alpha,3beta)- 2,3-dihydroxy-Olean-12-en-28-oate', '(2alpha,3beta)-2,3-dihydroxyolean-12-en-28-oic acid', '(2.alpha.,3.beta.)-2,3-dihydroxy-Olean-12-en-28-oate', '(2alpha,3beta)- 2,3-dihydroxy-Olean-12-en-28-oic acid', '(2.alpha.,3.beta.)-2,3-dihydroxy-Olean-12-en-28-oic acid', 'Olean-12-en-28-oic acid, 2,3-dihydroxy-, (2alpha,3beta)-', '2a-Hydroxyoleanoic Acid', '2a-Hydroxyoleanolic acid', 'Crategolic acid, 98%, from Crataegus pinnatifida Bunge', 'Crategolic acid; 2α-Hydroxyoleanolic acid', 'Maslinic acid', 'Maslinic acid', '4373-41-5']	472.35526	6.204400000000009	negative	mcebio	pluskal_mce_1D3_F18_id
QTQAWLPCGQOSGP-KSRBKZBZSA-N	QTQAWLPCGQOSGP	COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O	geldanamycin	['geldanamycin', '30562-34-6', 'CHEBI:5292', 'NSC-122750', 'Z3K3VJ16KU', 'U-29135', 'MFCD00274570', 'Geldanamycin from Streptomyces hygroscopicus', '[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate', 'GDM', '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate', 'NSC 122750', 'UNII-Z3K3VJ16KU', '1yet', 'Geldanamycin (9CI)', 'BRN 1633093', 'GELDANAMYCIN [MI]', 'SCHEMBL4154', 'U 29135', 'BSPBio_001073', 'GTPL9829', 'DTXSID7042691', 'SCHEMBL13037476', 'CHEBI:91381', 'HMS1362E15', 'HMS1792E15', 'HMS1990E15', 'HMS3403E15', 'BDBM50008059', 'EI-280', 'AKOS024456552', 'CCG-208040', 'DB02424', 'IDI1_002122', 'NCGC00163449-01', 'NCGC00163449-02', '2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, 9-carbamate (8CI)', 'G0334', 'NS00011696', 'SR-05000002266', 'A1-50253', 'J-018017', 'J-521410', 'SR-05000002266-3', 'BRD-K11528507-001-01-8', 'Z2568648438', 'Geldanamycin, Streptomyces hygroscopicus - CAS 30562-34-6', 'Geldanamycin from Streptomyces hygroscopicus, >=98% (HPLC), powder', '[(3S,5S,6R,7S,8E,10R,11S,12Z,14E)-6-Hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-8,12,14,18,21-pentaen-10-yl] carbamate', '[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate', '2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-', '2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, [8S-(4E,6Z,8R*,9R*,10E,12R*,13S*,14R*,16S*)]-', 'GMY', '[8S-(4E,6Z,8R*,9R*,10E,12R*,13S*,14R*,16S*)]-9-[(Aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione', 'geldanamycin', 'Geldanamycin', '30562-34-6']	560.273381	2.4084000000000003	missing	mcebio	pluskal_mce_1D3_F18_id
GXPHKUHSUJUWKP-UHFFFAOYSA-N	GXPHKUHSUJUWKP	Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O	Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O	troglitazone	['troglitazone', '97322-87-7', 'Rezulin', 'Romglizone', 'Prelay', 'CS-045', 'Romozin', 'Noscal', 'Rezulin (TN)', 'troglitazona', 'troglitazonum', 'CS 045', 'CI-991', 'GR 92132X', 'CCRIS 8969', 'GR92132X', 'CI 991', 'GR-92132X', 'CHEBI:9753', '5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione', 'UNII-I66ZZ0ZN0E', '(+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione', 'BRN 4338399', 'DTXSID8023719', '5-(4-((6-hydroxy-2,5,7,8-tetramethylchroman-2-yl)methoxy)benzyl)thiazolidine-2,4-dione', 'Troglitazone (CS-045)', 'I66ZZ0ZN0E', '(+/-)-5-[4-[(6-hydroxy-2,5,7,8-tetramethylchroman-2-yl)methoxy]benzyl]-2,4-thiazolidinedione', 'DTXCID603719', '2,4-Thiazolidinedione, 5-((4-((3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy)phenyl)methyl)-', '5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'NCGC00164445-01', '5-{4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione', 'C24H27NO5S', 'BDBM50101974', '5-[(4-{[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methyl]oxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione', 'CAS-97322-87-7', 'SR-05000000454', '5-[[4-[(3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]-2,4-thiazolidinedione', 'Troglitazone (JAN/USAN/INN)', 'Troglitazone [USAN:INN:BAN]', '5-[4-(6-hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl]thiazolidine-2,4-dione', 'CS045', '2,4-thiazolidinedione, 5-[[4-[(3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]-', '5-(4-((6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy)benzyl)-1,3-thiazolidine-2,4-dione', 'Spectrum5_001973', 'UPCMLD-DP017', 'SCHEMBL4959', 'TROGLITAZONE (MART.)', 'MLS006010817', 'GTPL2693', 'CHEMBL3542292', 'UPCMLD-DP017:001', 'UPCMLD-DP017:002', 'A10BG01', 'Troglitazone, >=98% (HPLC)', 'HMS2089D22', 'HMS2093D04', 'HMS3649G12', 'HMS3713D08', '5-((4-((3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy)phenyl)methyl)-2,4-Thiazolidinedione', 'BCP06753', 'EX-A3782', 'Tox21_112119', 'Tox21_300470', 'BDBM50088494', 'HB2559', 'HSCI1_000037', 's8432', 'AKOS000281116', 'AKOS024457434', 'Tox21_112119_1', 'Troglitazone - CAS 97322-87-7', 'CCG-208125', 'CS-1634', 'DB00197', 'SMP2_000224', 'NCGC00161599-01', 'NCGC00161599-02', 'NCGC00161599-03', 'NCGC00161599-04', 'NCGC00161599-05', 'NCGC00161599-06', 'NCGC00161599-07', 'NCGC00161599-08', 'NCGC00161599-09', 'NCGC00161599-11', 'NCGC00254440-01', 'AC-31453', 'AS-56378', 'HY-50935', 'SMR001550129', 'DB-057670', 'NS00015646', 'T3920', 'D00395', 'H12073', 'AB00643330-02', 'A845704', 'Q7844989', 'SR-05000000454-2', 'SR-05000000454-3', 'SR-05000000454-5', 'BRD-A13084692-001-02-5', '5-(4-((6-Hydroxy-2,5,7,8-tetramethylchroman-2-yl)methoxy)benzyl)-2,4-thiazolidinedione', '5-[4-(6-hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl]-2,4-dioxothiazolidine', '5-[4-(6-hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl]thiazolidine -2,4-dione', '(5R)-5-[[4-[[(2S)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]methoxy]phenyl]methyl]thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-[[4-[(3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]- (9CI)', '5-(4-((6-Hydroxy-2,5,7,8-tetramethylchroman-2-yl-methoxy)benzyl)-2,4-thiazolidinedione)-T', '5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '5-[[4-[(3,4-Dihydro-6-hydroxy-2,5,7 ,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl ]methyl]-2,4-thiazolidinedione', '5-[[4-[(3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1- benzopyran-2-yl)methoxy]phenyl]methyl]-2,4-thiazlidinedione', '5-[[4-[(6-hydroxy-2,5,7,8-tetramethylchroman-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '5-{4-(6-hydroxy-2, 5, 7, 8-tetramethylchroman-2-yl-methoxy) benzyl) thiazolidine-2,4-dione', 'FT-0630994', '5-[4-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-ylmethoxy)benzyl]thiazolidine-2,4-dione', 'troglitazone', 'Troglitazone', '97322-87-7']	441.160994	2.713480000000001	missing	mcebio	pluskal_mce_1D3_F19_id
BPEGJWRSRHCHSN-UHFFFAOYSA-N	BPEGJWRSRHCHSN	Cn1nnc2c(C(N)=O)ncn2c1=O	Cn1nnc2c(C(N)=O)ncn2c1=O	temozolomide	['temozolomide', '85622-93-1', 'Methazolastone', 'Temodar', 'Temodal', 'Temozolamide', '3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', 'Sch 52365', 'CCRG-81045', 'Temozolomidum [Latin]', 'Temozolodida [Spanish]', 'Temozolomidum', 'CCRG 81045', 'NSC 362856', 'Sch-52365', 'M&B 39831', 'M&B-39831', 'NSC-362856', 'CCRIS 8996', 'MB 39831', '8-Carbamoyl-3-methylimidazo(5,1-d)-1,2,3,5-tetrazin-4(3H)-one', 'M & B 39831', 'BRN 5547136', 'M-39831', '3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide', '3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide', 'NSC362856', 'CHEMBL810', '3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-as-tetrazine-8-carboxamide', 'MLS002701861', 'YF1K15M17Y', 'TMZ', 'DTXSID5043714', 'CHEBI:72564', 'Mk-7365', '3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide', 'MFCD00866492', 'NCGC00167429-01', 'Temozolodida', '3,4-dihydro-3-methyl-4-oxoimidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide', '8-CARBAMOYL-3-METHYLIMIDAZO[5,1-D]-1,2,3,5-TETRAZIN-4(3H)-ONE', 'DTXCID3023714', 'C6H6N6O2', '3,4-Dihydro-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', '3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.', '3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide', 'SMR000466338', 'Temodal (TN)', 'Temodar (TN)', 'CAS-85622-93-1', 'Temozolomide, VETRANAL(TM), analytical standard', 'SR-01000759347', 'temozolomida', 'UNII-YF1K15M17Y', 'Temozolomide (JAN/USAN/INN)', 'Temozolomide [USAN:INN:BAN]', '3,4-Dihydro-3-methyl-4-oxoimidazo[5,1-d]-as-tetrazine-8-carboxamide', '3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', 'Temozolomide- Bio-X', 'TEMOZOLOMIDE [MI]', 'TEMOZOLOMIDE [INN]', 'TEMOZOLOMIDE [JAN]', 'Temodar (TN) (Schering)', 'TEMOZOLOMIDE [USAN]', 'SCHEMBL3739', '4-methyl-5-oxo-2,3,4,6,8-pentazabicyclo[4.3.0]nona-2,7,9-triene-9-carboxamide', 'TEMOZOLOMIDE [VANDF]', 'TEMOZOLOMIDE [MART.]', 'MLS000759447', 'MLS001424028', 'BIDD:GT0204', 'TEMOZOLOMIDE [USP-RS]', 'TEMOZOLOMIDE [WHO-DD]', 'GTPL7301', 'TEMOZOLOMIDE [EMA EPAR]', 'Temozolomide, >=98% (HPLC)', 'BPEGJWRSRHCHSN-UHFFFAOYSA-N', 'HMS2051O12', 'HMS2090B08', 'HMS2232N13', 'HMS3264I14', 'HMS3269P05', 'HMS3372K13', 'HMS3393O12', 'HMS3413D06', 'HMS3654N05', 'HMS3677D06', 'HMS3713H16', 'Pharmakon1600-01502289', 'TEMOZOLOMIDE [ORANGE BOOK]', 'TEMOZOLOMIDE [EP MONOGRAPH]', '3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', 'BCP03692', 'TEMOZOLOMIDE [USP MONOGRAPH]', 'Tox21_112433', 'AC-758', 'BDBM50034562', 'DL-190', 'NSC759883', 's1237', '3-Methyl-4-oxo-3,4-dihydroimidazo-[5,1-d][1,2,3,5]tetrazine-8-carboxamide', '3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetraazine-8-carboxamide', 'AKOS005557098', 'Tox21_112433_1', 'CCG-100870', 'CS-0943', 'DB00853', 'KS-1216', 'NC00120', 'NSC-759883', 'Imidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo-', 'NCGC00167429-02', 'NCGC00167429-04', 'NCGC00167429-05', 'BP-25388', 'BT164447', 'HY-17364', 'NCI60_003316', 'BCP0726000154', 'Temozolomide 100 microg/mL in Acetonitrile', 'AM20110227', 'FT-0630936', 'FT-0674845', 'NS00004198', 'SW197500-4', 'T2744', 'D06067', 'EN300-122324', 'AB00639915-06', 'AB00639915-08', 'AB00639915-09', 'AB00639915_10', 'AB00639915_11', 'A841386', 'Q425088', 'Q-201786', 'SR-01000759347-4', 'SR-01000759347-5', 'BRD-K32107296-001-04-5', 'Z1201620684', '3-methyl-4-oxo-8-imidazo[5,1-d][1,2,3,5]tetrazinecarboxamide', 'Temozolomide, United States Pharmacopeia (USP) Reference Standard', '3-methyl-4-oxidanylidene-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', '3-METHYL-4-OXO-8-IMIDAZOLO[5,1-D][1,2,3,5]TETRAZINECARBOXAMIDE', '3-Methyl-8-aminocarbonyl-imidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one', 'Imidazo[5,2,3,5-tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo-', '{Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide,} 3, 4-dihydro-3-methyl-4-oxo-', 'Temozolomide, Pharmaceutical Secondary Standard; Certified Reference Material', '3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide (Temozolomide)', '3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide(Temozolomide)', 'Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo-', 'IMIDAZO(5,1-D)-1,2,3,5-TETRAZINE-8-CARBOXAMIDE, 3,4-DIHYDRO-3-METHYL-4-OXO-', 'ALBB-021358', 'STK623541', 'NSC 362856; CCRG 81045; TMZ', 'temozolomide', 'Temozolomide', '85622-93-1']	194.055223	-1.44713	positive	mcebio	pluskal_mce_1D3_F19_id
YPJMOVVQKBFRNH-UHFFFAOYSA-N	YPJMOVVQKBFRNH	CCn1c2ccccc2c2c1ccc(CNCc1ccccn1)c2	CCn1c2ccccc2c2c1ccc(CNCc1ccccn1)c2	cmp-5	['cmp-5', '880813-42-3', '1-(9-ethyl-9H-carbazol-3-yl)-N-(pyridin-2-ylmethyl)methanamine', '1-(9-ethylcarbazol-3-yl)-N-(pyridin-2-ylmethyl)methanamine', 'CHEMBL4245087', 'SCHEMBL21308321', '(9-Ethyl-9H-carbazol-3-ylmethyl)-pyridin-2-ylmethyl-amine', 'EX-A7640', 'STK723740', 'AKOS001479455', 'MS-24638', 'HY-120137', 'CS-0076983', 'G13403', 'AN-465/43013180', 'N-[(9-ethyl-9H-carbazol-3-yl)methyl]-N-(2-pyridinylmethyl)amine', 'J3.626.951K', 'cmp-5', 'CMP-5', '880813-42-3']	315.173548	3.5329400000000017	positive	mcebio	pluskal_mce_1D3_F19_id
YGJHZCLPZAZIHH-UHFFFAOYSA-N	YGJHZCLPZAZIHH	CCCCN(CCCC)N=O	CCCCN(CCCC)N=O	N-Nitrosodibutylamine	['N-Nitrosodibutylamine', '924-16-3', 'Dibutylnitrosamine', 'N-Nitroso-di-n-butylamine', 'Nitrosodibutylamine', 'NDBA', 'N-NITROSODI-N-BUTYLAMINE', '1-Butanamine, N-butyl-N-nitroso-', 'N,N-Dibutylnitrosoamine', 'N,N-dibutylnitrous amide', 'Dibutylnitrosoamine', 'Dibutylamine, N-nitroso-', 'DBNA', 'N,N-Di-n-butylnitrosamine', 'N,N-Dibutylnitrosamine', 'Butylamine, N-nitrosodi-', 'Di-N-butylnitrosamin', 'Di-n-butylnitrosamine', 'N-Butyl-N-nitroso-1-butamine', 'N-Butyl-N-nitroso-1-butanamine', 'N-Butyl-N-nitroso-1-butaneamine', 'RCRA waste number U172', 'NSC 6830', 'N-butyl-N-nitrosobutan-1-amine', 'Di-N-butylnitrosoamine', 'Nitrosodi-N-butylamine', 'DTXSID2021026', 'CHEBI:82356', 'NSC-6830', '8K8942WN31', 'DTXCID101026', 'CAS-924-16-3', 'CCRIS 217', 'N-Dibutylnitrosamine', 'Di-n-butylnitrosamin [German]', 'HSDB 5107', 'N-Di-N-butylnitrosamine', 'EINECS 213-101-1', 'RCRA waste no. U172', 'BRN 1760378', 'UNII-8K8942WN31', '1-Butanamine,N-butyl-N-nitroso-', 'dibutyl(nitroso)amine', 'dibutyl-nitroso-amine', 'N-di-n-Butylnitrosoamine', 'n-butyl-n-nitrosobutanamine', 'N-Nitrosodi-(n-butyl)amine', 'SCHEMBL606730', 'WLN: ONN4&4', 'CHEMBL354920', '1,1-Dibutyl-2-oxohydrazine #', 'NSC6830', 'Tox21_202334', 'Tox21_300425', 'AKOS015902563', 'N,N-DIBUTYLNITROSOAMINE [HSDB]', 'N-NITROSODIBUTYLAMINE [USP-RS]', 'N-NITROSODI-N-BUTYLAMINE [IARC]', 'NCGC00248027-01', 'NCGC00248027-02', 'NCGC00254330-01', 'NCGC00259883-01', 'MS-22887', 'DB-057301', 'HY-131113', 'CS-0128596', 'N0375', 'NS00000642', 'N-Nitrosodi-n-butylamine, analytical standard', 'C19277', 'D91692', 'EN300-7475958', 'N-Nitroso-di-n-butylamine 10 microg/mL in Methanol', 'N-Nitroso-N-di-n-butylamine 0.1 mg/ml in Methanol', 'N-Nitroso-N-di-n-butylamine 1.0 mg/ml in Methanol', 'N-Nitroso-di-n-butylamine 1000 microg/mL in Methanol', 'Q22138402', 'Z1255485634', 'InChI=1/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H', 'N-NITROSO-DI-N-BUTYLAMINE-D18', '1219798-82-9', 'N-Nitroso-N-di-n-butylamine', 'FT-0633101', 'N-Nitrosodibutylamine', 'N-Nitrosodibutylamine', '924-16-3']	158.141913	2.570000000000001	positive	mcebio	pluskal_mce_1D3_F19_id
XNKLLVCARDGLGL-JGVFFNPUSA-N	XNKLLVCARDGLGL	Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O	stavudine	"['stavudine', '3056-17-5', 'sanilvudine', 'Zerit', ""2',3'-Didehydro-3'-deoxythymidine"", 'Stavudinum', 'Zerit Xr', 'Estavudina', 'd4T', 'BMY-27857', ""Thymidine, 2',3'-didehydro-3'-deoxy-"", 'Stavudinum [INN-Latin]', 'Estavudina [INN-Spanish]', ""3'-Deoxy-2'-thymidinene"", ""2',3'-Didehydro-3'-deoxythimidine"", 'ddeThd', '1-((2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', 'Dideoxydidehydrothymidine', ""3'-Deoxy-2',3'-didehydrothymidine"", 'BMY 27857', 'Stavudine (d4T)', 'BO9LE4QFZF', '1-(2,3-Dideoxy-beta-D-glycero-pent-2-enofuranosyl)thymine', 'Stavudine (dt4)', 'STV', 'NSC 163661', 'NSC-759897', 'Sanilvudine (JAN)', 'DTXSID1023819', 'CHEBI:63581', 'CHEMBL991', 'NSC-163661', 'Zerut XR', 'MLS000028546', 'D-4T', 'DTXCID803819', '1-[(2R,5S)-5-(HYDROXYMETHYL)-2,5-DIHYDROFURAN-2-YL]-5-METHYL-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIONE', 'NSC163661', '1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione', '1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione', 'NCGC00023212-07', 'SMR000058350', 'D 4T (nucleoside)', 'SANILVUDINE [JAN]', 'STAVUDINE (MART.)', 'STAVUDINE [MART.]', 'STAVUDINE (USP-RS)', 'STAVUDINE [USP-RS]', 'STAVUDINE (EP MONOGRAPH)', 'STAVUDINE [EP MONOGRAPH]', 'Stavudine [USAN:BAN:INN]', 'STAVUDINE (USP MONOGRAPH)', 'STAVUDINE [USP MONOGRAPH]', '1-(2,3-Dideoxy-.beta.-D-glycero-pent-2-enofuranosyl)thymine', 'D 4T', 'ddeTyd', '1-(cis-5-(Hydroxymethyl)-2,5-dihydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', '220020-60-0', 'CAS-3056-17-5', 'Zerit(TM)', 'Zerit (TN)', 'HSDB 7338', 'SR-01000075802', 'UNII-BO9LE4QFZF', 'BMY27857', 'Stavudine (USAN/INN)', ""2',3' Didehydro 3' deoxythymidine"", ""3'-deoxythymidin-2'-ene"", 'BRN 0618327', 'D4T & GM-CSF', 'Stavudin', ""2',3'-Didehydro-2',3'-dideoxythmidine"", ""2'-Thymidinene, 3'-deoxy-"", 'MFCD00132921', 'Stavudine [USAN:USP:INN:BAN]', 'Stavudine- Bio-X', 'D4TMBY-27857-3', 'Didehydrodeoxythymidine', 'STAVUDINE [INN]', 'STAVUDINE [MI]', 'STAVUDINE [HSDB]', 'STAVUDINE [USAN]', 'Opera_ID_1281', 'D 1413', 'cid_5155', 'STAVUDINE [WHO-DD]', 'STAVUDINE [WHO-IP]', '1-((2R,5S)-5-Hydroxymethyl-2,5-dihydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', ""3''-deoxy-2''-thymidine"", 'Lopac0_000336', 'SCHEMBL38661', 'STAVUDINE [EMA EPAR]', 'cid_18283', 'MLS000759504', 'MLS001055348', 'MLS001077292', 'MLS001424091', 'MLS006011922', 'BIDD:GT0082', ""2',3'-Anhydrothymidine; d4T"", 'STAVUDINE [EP IMPURITY]', 'STAVUDINE [ORANGE BOOK]', '1-(2,3-dideoxy-beta-glycero-pent-2-enofuranosyl)thymine', 'GTPL12678', '1-(2,3-Dideoxy-beta-D-glycero-2-pentenofuranosyl)thymine', 'STAVUDINUM [WHO-IP LATIN]', 'HMS2051O20', 'HMS2234C10', 'HMS3039O05', 'HMS3259L21', 'HMS3261C13', 'HMS3428C07', 'HMS3714N22', 'Pharmakon1600-01502339', 'STAVUDINE (D4T) [VANDF]', 'STAVUDINE (DT4) [VANDF]', 'BCP02952', 'HY-B0116', 'Tox21_110886', 'Tox21_201393', 'Tox21_300583', 'Tox21_500336', 'BDBM50013111', 'NSC759897', 'AKOS005622554', 'Tox21_110886_1', 'AC-5263', 'CCG-100902', 'CS-1872', 'DB00649', 'KS-1115', 'LP00336', 'NC00152', 'NC00684', 'SDCCGSBI-0050324.P002', 'ZIDOVUDINE IMPURITY A [WHO-IP]', ""2'',3''-didehydro-3''-deoxythymidine"", ""3''-deoxy-2'',3''-didehydrothymidine"", ""3'-Deoxy-2',3'-didehydro-D-thymidine"", 'NCGC00023212-03', 'NCGC00023212-04', 'NCGC00023212-05', 'NCGC00023212-08', 'NCGC00023212-09', 'NCGC00023212-10', 'NCGC00023212-11', 'NCGC00023212-12', 'NCGC00023212-13', 'NCGC00023212-14', 'NCGC00023212-25', 'NCGC00023212-30', 'NCGC00254372-01', 'NCGC00258944-01', 'NCGC00261021-01', 'Stavudine 100 microg/mL in Acetonitrile', '1-[5-(hydroxymethyl)-2,5-dihydro-2-furanyl]-5-methyl-2,4(1H,3H)-pyrimidinedione & Colony-stimulating factor 2', 'BD164571', 'SMR000673569', ""2',3'-didehydro-2',3'-dideoxythymidine"", ""Thymidine, 2',3'-didehydro-, 3'-deoxy-"", 'ZIDOVUDINE IMPURITY A [EP IMPURITY]', 'D3580', 'EU-0100336', 'NS00002353', ""2'',3''-dideoxy-2'',3''-didehydrothymidine"", 'C07312', 'D00445', 'EN300-120634', 'AB00383018_18', 'Q423984', 'J-700246', 'Q-201742', 'SR-01000075802-1', 'SR-01000075802-4', ""2',3'-Didehydro-3'-deoxythymidine, >=98% (TLC)"", 'Z1530425068', 'Stavudine, European Pharmacopoeia (EP) Reference Standard', 'Stavudine, United States Pharmacopeia (USP) Reference Standard', 'Thymine, 1-(2,3-dideoxy-beta-D-glycero-pent-2-enofuranosyl)-', '1-(5-Hydroxymethyl-2,5-dihydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-(5-Hydroxymethyl-2,5-dihydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione (ddeThd)', '1-[(2R,5S)-2,5-Dihydro-5-(hydroxymethyl)-2-furanyl]-5-methyl-2,4(1H,3H)-pyrimidinedione', ""3'- Azido-3'-deoxythymidine & Granulocyte-macrophage colony-stimulating factor"", 'Stavudine for system suitability, European Pharmacopoeia (EP) Reference Standard', '1-[(2R,5S)-5-(Hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-(1H,3H)-dione', 'BBL033763', 'STK801888', 'stavudine', 'Stavudine', '3056-17-5']"	224.079707	1.0359899999999995	missing	mcebio	pluskal_mce_1D3_F19_id
KBUZBQVCBVDWKX-UHFFFAOYSA-N	KBUZBQVCBVDWKX	CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21	CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21	emedastine	['emedastine', '87233-61-2', 'Emadine', 'Emedastine [INN]', 'Emedastina', 'Emedastinum', 'Emedastinum [INN-Latin]', 'Emedastina [INN-Spanish]', '1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1h-benzo[d]imidazole', '1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole', 'Emedastine (INN)', '1-(2-Ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole', 'Emadine (TN)', 'CHEMBL594', '1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole', '9J1H7Y9OJV', 'CHEBI:4779', '1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole', '1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazole', 'Emedastine [INN:BAN]', 'C17H26N4O', 'NCGC00181341-01', 'UNII-9J1H7Y9OJV', '1-Methyl-4-(1-(2-ethoxyethyl)-1H-benzimidazo)-2-yl)(1,4)diazepane', 'EMEDASTINE [MI]', 'EMEDASTINE [VANDF]', 'EMEDASTINE [WHO-DD]', 'SCHEMBL29770', 'EMEDASTINE [EMA EPAR]', 'GTPL7174', 'DTXSID7048243', 'HMS3886O14', 'AMY25237', 'BCP20085', 'EX-A1371', '1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole', 'BDBM50019624', 'MFCD00865647', 's5659', 'AKOS037515523', 'CCG-267493', 'DB01084', '1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-', 'AC-35544', 'BS-17691', 'HY-108411', 'CS-0028590', 'NS00008992', 'C07785', 'D07890', 'D81889', 'EN300-22848873', 'L001093', 'Q5370305', 'BRD-K15010214-313-01-6', '1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl) benzimidazole', '1-methyl-4-(1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)[1,4]diazepane', 'FT-0693271', 'emedastine', 'Emedastine', '87233-61-2']	302.210661	1.4056700000000004	positive	mcebio	pluskal_mce_1D3_F19_id
VFLDPWHFBUODDF-FCXRPNKRSA-N	VFLDPWHFBUODDF	COc1c(O)ccc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1	curcumin	"['curcumin', '458-37-7', 'Diferuloylmethane', 'Natural yellow 3', 'Kacha haldi', 'Indian saffron', 'Curcuma', 'Gelbwurz', 'Haldar', 'Curcumin I', 'Souchet', 'Haidr', 'Halad', 'Halud', 'Yellow Ginger', 'Terra Merita', '(1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione', ""Safran d'Inde"", 'Yo-Kin', 'C.I. Natural Yellow 3', 'Yellow puccoon', 'Golden seal', 'Diferaloylmethane', 'Curcumine', 'Hydrastis', 'Tumeric yellow', 'CI Natural Yellow 3', 'Kurkumin [Czech]', 'Kurkumin', '8024-37-1', 'Curcumin (synthetic)', 'C.I. 75300', 'Zlut prirodni 3', '94875-80-6', 'Jianghuangsu', 'Zlut prirodni 3 [Czech]', 'Cucurmin', 'NanoCurc', 'E 100', 'Tumeric oleoresin', '1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione', 'NSC32982', 'NSC 32982', 'CCRIS 3257', 'CHEBI:3962', 'Curcurmin', 'Lipocurc', 'Kurkum', 'HSDB 4334', '(1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione', '1,5-Di(vanillyliden)acetylaceton', 'CI 75300', 'NCI-C61325', '1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione', '1,5-Divanillyliden-2,4-pentandion', 'EINECS 207-280-5', 'UNII-IT942ZTH98', 'MFCD00008365', 'NSC-32982', 'Curcumin e100', 'NSC 687842', 'trans,trans-Curcumin', 'BRN 2306965', 'IT942ZTH98', '1,9-Bis(4-hydroxy-3-methoxyphenyl)-2,7-nonadiene-4,6-dione', 'E 100 (Dye)', 'MLS000069631', 'DTXSID8031077', '1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (E,E)-', 'CHEMBL140', 'NSC-687842', '(E,E)-1,7-bis(4-Hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione', 'SMR000058237', '1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (1E,6E)-', 'DTXCID901421', 'INS NO. 100(I)', 'INS-100(I)', '4-08-00-03697 (Beilstein Handbook Reference)', '(E/Z)-Curcumin', 'NSC687842', '1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-', 'curouma', 'NCGC00017159-05', 'kachs haldi', '2,7-Nonadiene-4,6-dione, 1,9-bis(4-hydroxy-3-methoxyphenyl)-', ""safra d'inde"", 'CURCUMIN (MART.)', 'CURCUMIN [MART.]', 'CURCUMIN (USP-RS)', 'CURCUMIN [USP-RS]', '(1E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione', '(1E,6E)-1,7-bis[4-hydroxy-3-(methyloxy)phenyl]hepta-1,6-diene-3,5-dione', 'Tumeric', 'Ukon', '1,7-BIS-(4-HYDROXY-3-METHOXYPHENYL)-HEPTA-1,6-DIENE-3,5-DIONE', 'CAS-458-37-7', 'Phytosome, Curcumin', 'Ukon (dye)', 'FEMA No. 3085', 'FEMA No. 3086', 'CCRIS 5804', 'C Yellow 15', 'SR-01000000149', 'Curcumin,(S)', 'starbld0017234', 'Victory 19 Virus Out', 'CURCUMIN [HSDB]', 'CURCUMIN [INCI]', 'CURCUMIN [MI]', 'Opera_ID_1627', 'CURCUMIN [WHO-DD]', 'SCHEMBL8440', 'SCHEMBL8441', 'Curcumin, analytical standard', 'MLS001148449', 'BIDD:ER0479', 'CU-01000001305-2', 'cid_969516', 'GTPL7000', 'SCHEMBL13521974', 'SCHEMBL23884885', 'SCHEMBL23884886', 'SCHEMBL23884892', 'SCHEMBL23884893', 'BDBM29532', 'cid_5281767', 'cMAP_000052', 'CI 75300 [INCI]', 'HMS2233K04', 'HMS3649K06', 'Natural extraction(isomer mixture)', 'AMY33436', 'BCP04695', 'Tox21_110803', 'Tox21_111505', 'Tox21_201116', 'BBL027711', 'BDBM50067040', 'BDBM50140172', 'CCG-36020', 'CCG-36107', 'STL371943', 'AKOS001305497', 'BCP9000557', 'DB11672', 'NCGC00017159-04', 'NCGC00017159-06', 'NCGC00017159-07', 'NCGC00017159-09', 'NCGC00017159-10', 'NCGC00017159-11', 'NCGC00017159-12', 'NCGC00023332-03', 'NCGC00023332-04', 'NCGC00023332-05', 'NCGC00258668-01', 'AC-24238', 'AS-72202', 'BP-25396', 'CURCUMIN (CONSTITUENT OF TURMERIC)', 'BCP0726000035', 'DB-002681', 'WLN: 1OR BQ E1U1V1V1U1R DQ CO1', 'C2302', 'CS-0149275', 'NS00014804', 'EN300-21494', 'F21478', 'K00009', 'Curcumin, Curcuma longa L. - CAS 458-37-7', 'A826902', 'Curcumin, primary pharmaceutical reference standard', 'Q312266', '1,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-', 'SR-01000000149-2', 'SR-01000000149-5', 'BRD-K07572174-001-02-2', 'BRD-K07572174-001-19-6', 'BRD-K07572174-001-22-0', 'Z104500108', 'Curcumin, >=94% (curcuminoid content), >=80% (Curcumin)', '1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadien-3,5-dione', '1,7-bis(4-hydroxy-3-methoxyphenyl)1,6-heptadiene-3,5-dione', 'Curcumin, matrix substance for MALDI-MS, >=99.5% (HPLC)', 'Curcumin, United States Pharmacopeia (USP) Reference Standard', '1,7-BIS(4-HYDROXYMETHOXYPHENYL)-1,6-HEPTADIENE-3,5-DIONE', '1,7-Bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,6-diene-3,5-dione', '1,7-bis-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione', '((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)', '(1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione', '(1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione #', '(1E,6E)-1,7-Bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,6-diene-3,5-dione', '(1Z,6E)-1,7-Bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,6-diene-3,5-dione', '1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, (E,E)-', '5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one', '5-Hydroxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,4,6-trien-3-one', 'Curcumin; 1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione', '(1E,4Z,6E)-5-Hydroxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,4,6-trien-3-one', '91884-86-5', 'C-230', '1,3-Di(3-methoxy-4-hydroxystyryl)propanedial', '(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.', 'Diferuloylmethane; Natural Yellow 3; Turmeric yellow', 'curcumin', 'Curcumin', '458-37-7']"	368.125988	1.41084	both	mcebio	pluskal_mce_1D3_F19_id
WWUZIQQURGPMPG-KRWOKUGFSA-N	WWUZIQQURGPMPG	CCCCCCCCCCCCCC=CC(O)C(N)CO	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO	sphingosine	['sphingosine', 'D-erythro-Sphingosine', '123-78-4', 'D-Sphingosine', '4-Sphingenine', 'Sphing-4-enine', 'Sphingenine', '4-trans-Sphingenine', '(4E)-Sphingenine', '(2S,3R,4E)-2-Amino-4-octadecene-1,3-diol', 'trans-D-erythro-2-Amino-4-octadecene-1,3-diol', '4-octadecene-1,3-diol, 2-amino-, (2S,3R,4E)-', '(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol', 'trans-4-Sphingenine', 'dl-Erythro-sphingosine', 'Erythro-dl-sphingosine', 'Sphingoid', 'c18-erythro-sphingenine', '(2S,3R)-Sphingosine', '(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol', 'C18-Sphingosine', 'D-erythro-C18-Sphingosine', '(-)-D-erythro-Sphingosine', '(-)-Sphingosine', '(E)-2-Amino-4-octadecan-1,3-diol', 'CCRIS 6899', 'erythro-4-Sphingenine', '(2S,3R)-2-aminooctadec-4-ene-1,3-diol', '(2S,3R,E)-2-aminooctadec-4-ene-1,3-diol', '2S-Amino-4E-octadecene-1,3R-diol', 'MFCD00036751', 'NGZ37HRE42', '4-Octadecene-1,3-diol, 2-amino-, (2R,3S,4E)-rel-', '0Y6SVQ612Q', '2733-29-1', '4-Octadecene-1,3-diol, 2-amino-, (R-(R*,S*-(E)))-', 'CHEBI:16393', '4-Octadecene-1,3-diol, 2-amino-, (E)-dl-erythro-', '4-Octadecene-1,3-diol, 2-amino-, (R*,S*-(E))-', '2-Aminooctadec-4-ene-1,3-diol', 'D-erythro-Sphingosine (synthetic)', 'MLS-0412588.0001', 'sphingosin', '(4E)-sphing-4-enine', 'Erythrosphingosine', 'SMR000857107', 'CHEMBL67166', 'UNII-NGZ37HRE42', '2-amino-4-octadecene-1,3-diol', '4-Octadecene-1,3-diol, 2-amino-, [R-[R*,S*-(E)]]-', 'UNII-0Y6SVQ612Q', 'C18 sphingosine', 'D-erythrosphingosine', 'EINECS 204-651-3', 'Sphingosine d18:1', 'D-Erythro-spinghosine', '(E)-D-erythro-4-octadecene-1,3-diol', 'D-Sphingosine synthetic', 'D-Sphingosine, synthetic', 'erythro-C18-Sphingosine', 'Sphingosine, C18 chain', 'BiomolKI_000034', 'SPHINGOSINE [MI]', '(2S,3R)-2-Amino-4-octadecene-1,3-diol', 'BiomolKI2_000042', 'bmse000850', '(2S,3R,E)-2-Amino-4-octadecene-1,3-diol', 'Lopac0_001049', 'SCHEMBL19398', 'BSPBio_001526', 'MLS001332469', 'MLS001332470', 'MLS002172450', 'Erythrosphingosine; erythro-C18-Sphingosine; trans-4-Sphingenine', 'BMK1-D10', 'BML3-C09', 'GTPL2452', 'SCHEMBL1471985', 'BDBM83205', 'CHEBI:26743', 'cid_5280335', 'DTXSID90861763', '4-Octadecene-1,3-diol, 2-amino-, (R*,S*-(E))-(+)-', 'HMS1361M08', 'HMS1791M08', 'HMS1989M08', 'HMS2232M04', 'HMS3402M08', 'HMS3650M05', 'D-(+)-erytho-4-trans-Sphingenine', 'DL-ERYTHRO-SPHINGOSINE [MI]', 'EX-A1428', 'EI-155', 'HB0239', 'LMSP01010001', 's2210', 'D-Sphingosine, >=98.0% (TLC)', 'AKOS024458590', 'CCG-100638', 'DB03203', 'ERYTHRO-SPHINGOSINE, (+/-)-', 'IDI1_033996', 'NCGC00024697-02', 'NCGC00024697-03', 'NCGC00024697-04', 'NCGC00024697-05', 'NCGC00024697-06', 'NCGC00024697-07', 'AC-28329', 'AS-66175', 'HY-101047', 'CS-0020759', 'NS00014837', 'S0874', '(E,2S,3R)-2-amino-4-octadecene-1,3-diol', '(E,2S,3R)-2-azanyloctadec-4-ene-1,3-diol', 'C00319', 'F20671', 'Q46298', 'D-Sphingosine, from bovine brain, ~99% (TLC)', 'A901185', 'SR-01000597656', '(2S,3R)-(E)-2-amino-1,3-dihydroxy-4-octadecene', '(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-ene-1-ol', 'J-004983', 'Sphingosine (d18:1), D-erythro-sphingosine, powder', 'SR-01000597656-1', '[R-[R*,S*-(E)]]-2-amino-4-Octadecene-1,3-diol', 'E66DE871-3B37-406A-891B-A804BDC7ABF9', '4-Octadecene-1,3-diol, 2-amino-, (2S,3R,4E)- (9CI)', '4-OCTADECENE-1,3-DIOL, 2-AMINO-, (E)-D-ERYTHRO-', '4-Octadecene-1,3-diol, 2-amino-, (E)-D-erythro- (8CI)', '4-Octadecene-1,3-diol, 2-amino-, (R-(R*,S*-(E)))', 'D-(+)-erythro-1,3-dihydroxy-2-amino-4-trans-octadecene', '4-OCTADECENE-1,3-DIOL, 2-AMINO-, (R*,S*-(E))-(+/-)-', 'Brain Sphingosine, D-erythro-Sphingosine (Brain, Porcine), powder', '89164-20-5', 'Sphingosine with C18 chain', 'd18:1 D-erythro-sphingosine', 'sphingosine', 'D-erythro-Sphingosine', '123-78-4']	299.282429	3.924200000000002	positive	mcebio	pluskal_mce_1D3_F19_id
FABRBEGQMXBELT-SELNLUPBSA-N	FABRBEGQMXBELT	Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)C(C)N)CC2C)c2ccccc12	Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)[C@H](C)N)C[C@H]2C)c2ccccc12	ML604086	['ML604086', '850330-18-6', 'piperidinyl]amino]sulfonyl]-1-naphthalenyl]-2-methyl-', 'N-(4-{[(3R,4R)-1-[(2S)-2-aminopropanoyl]-3-methylpiperidin-4-yl]sulfamoyl}naphthalen-1-yl)-2-methylbenzamide', 'SCHEMBL1338570', 'N-[4-[[[(3R,4R)-1-[(2S)-2-Amino-1-oxopropyl]-3-methyl-4- piperidinyl]amino]sulfonyl]-1-naphthalenyl]-2-methyl- benzamide', 'MFCD32201065', 'AKOS040742158', 'MS-29450', 'HY-124416', 'CS-0086432', 'G16986', 'N-[4-[[[(3R,4R)-1-[(2S)-2-Amino-1-oxopropyl]-3-methyl-4-', 'N-(4-(N-((3R,4R)-1-(l-alanyl)-3-methylpiperidin-4-yl)sulfamoyl)naphthalen-1-yl)-2-methylbenzamide', 'ML604086', 'ML604086', '850330-18-6']	508.214427	2.23656	both	mcebio	pluskal_mce_1D3_F19_id
FEMXZDUTFRTWPE-DZSWIPIPSA-N	FEMXZDUTFRTWPE	CC(O)C(O)C1=Nc2c(NC1)[nH]c(N)nc2=O	C[C@H](O)[C@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O	6779-87-9	['6779-87-9', '7,8-Dihydro-L-biopterin', 'dihydrobiopterin', '7,8-dihydrobiopterin', 'Quinonoid dihydrobiopterin', 'L-erythro-7,8-Dihydrobiopterin', 'L-erythro-q-dihydrobiopterin', 'q-BH2', 'L-erythro-dihydrobiopterin', '2-amino-6-((1r,2s)-1,2-dihydroxypropyl)-7,8-dihydro-4(1h)-pteridinone', '2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-7,8-dihydropteridin-4(1H)-one', '2toh', '4(1H)-Pteridinone, 2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-7,8-dihydro-', '4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-, (S-(R*,S*))-', '4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-, [S-(R*,S*)]-', '4(1H)-pteridinone, 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-', 'BH2', 'SCHEMBL22971947', 'CHEBI:43029', 'DTXSID00987125', 'CS-W009362', 'DB04400', 'HY-W008646', 'C02953', 'Q27104501', '2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-4(1H)-Pteridinone', '2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(3H)-one', 'L-erythro-1-(2-amino-7,8-dihydro-4-hydroxy-6-pteridinyl)-1,2-Propanediol', '(S-(R*,S*))-2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-4(1H)-Pteridinone', '1,2-Propanediol, 1-(2-amino-7,8-dihydro-4-hydroxy-6-pteridinyl)-, L-erythro-', '6779-87-9', '7,8-Dihydro-L-biopterin', '6779-87-9']	239.101839	-1.6501399999999995	missing	mcebio	pluskal_mce_1D3_F19_id
BNRNXUUZRGQAQC-UHFFFAOYSA-N	BNRNXUUZRGQAQC	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O	139755-83-2	['139755-83-2', 'Sildenafil', 'VIAGRA', 'Aphrodil', 'Vizarsin', 'Patrex', 'Sildenafil teva', 'UK-92480', 'Sildenafil actavis', 'Sildenafil (INN)', 'Sildenafil ratiopharm', '1-((3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine', 'CHEMBL192', '3M7OB98Y7H', 'CHEBI:9139', 'UK 92480-10', '5-(2-Ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one', 'HIP0908', 'HIP-0908', 'SILDENAFIL [INN]', 'Sildenafil [INN:BAN]', '5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', 'Aphrodil (TN)', '5-{2-(ethyloxy)-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE', 'SMR000752512', 'HSDB 7305', 'SR-05000001934', 'NCGC00159496-02', '5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', 'UNII-3M7OB98Y7H', 'Sildenafil#', '1udt', '1xos', '5-(2-ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-[2-ethoxy-5-(4-methylpiperazinylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo(4,3-d]pyrimidin-7-one', '5-[2-ethoxy-5-(4-methylpiperazinylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', 'Sildenafil- Bio-X', 'Sildenafil Impurity J', 'Spectrum_001555', 'SILDENAFIL [MI]', 'SpecPlus_000798', 'Spectrum2_001648', 'Spectrum3_001892', 'Spectrum4_000586', 'Spectrum5_001508', 'SILDENAFIL [HSDB]', 'SILDENAFIL; VIAGRA', 'SILDENAFIL [VANDF]', 'Cambridge id 7030299', 'SCHEMBL1895', 'SILDENAFIL [WHO-DD]', 'BSPBio_003424', 'KBioGR_001052', 'KBioSS_002035', 'MLS001240224', 'MLS001304737', 'MLS006011565', 'BIDD:GT0352', 'DivK1c_006894', 'SILDENAFIL [EMA EPAR]', 'SPECTRUM1504099', 'SPBio_001775', 'GTPL4743', 'SCHEMBL5795456', 'SCHEMBL8100377', 'DTXSID6023579', 'BDBM14390', 'KBio1_001838', 'KBio2_002035', 'KBio2_004603', 'KBio2_007171', 'KBio3_002927', '2h42', 'HMS1684K08', 'HMS1922B19', 'HMS2089M12', 'HMS2093O17', 'HMS2233L22', 'HMS3372N07', 'HMS3715P17', 'HMS3740G19', 'Sildenafil 1.0 mg/ml in Methanol', 'ACT02662', 'AMY39053', 'BCP05337', 'AC-938', 'CCG-21806', 'CCG-39076', 'MFCD00867528', 's4684', 'STL483201', 'STL483720', 'STL565123', 'AKOS008901403', 'AKOS025397193', 'AKOS037623334', 'CS-1577', 'DB00203', 'FD12062', 'SB17345', 'NCGC00095099-01', 'NCGC00095099-02', 'NCGC00095099-03', 'NCGC00095099-04', 'NCGC00370976-03', 'AS-48884', 'BS164403', 'HY-15025', 'Piperazine, 1-((3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methyl-', 'SMR004703325', 'SBI-0051920.P002', 'FT-0674582', 'C07259', 'D08514', 'EN300-117245', 'AB00052444-02', 'AB00052444-03', 'AB00052444_04', 'AB00052444_05', 'Q191521', 'SR-01000504734', 'J-007309', 'SR-01000504734-1', 'SR-05000001934-1', 'SR-05000001934-2', 'BRD-K50128260-001-01-6', 'BRD-K79759585-001-02-1', 'BRD-K79759585-048-01-4', 'Z1522567175', '1-((3-(6,7-DIHYDRO-1-METHYL-7-OXO-3-PROPYL-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-4-ETHOXYPHENYL)SULFONYL)-4-METHYLPIPERAZINE', '5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one', '5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propylpyrazolo[4,3-d]pyrimidin-7-ol', '5-[2-Ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-[2-Ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phenyl]-1-methyl-3-n-propyl-1.6-dihydro-7H-pyrazolo[4,3-d]Pyrimidin-7-one', '5-[2-ethoxy-5-(4-methylpiperazine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7-ol', '5-{2-ethoxy-5-[(4-methylpiperazine-1-)sulfonyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one', 'PIPERAZINE, 1-((3-(6,7-DIHYDRO-1-METHYL-7-OXO-3-PROPYL-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-4-ETHOXYPHENYL)SULFONYL)-4-METHYL-', '139755-83-2', 'Sildenafil', '139755-83-2']	474.204924	1.0772200000000005	both	mcebio	pluskal_mce_1D3_F20_id
CBXCPBUEXACCNR-UHFFFAOYSA-N	CBXCPBUEXACCNR	CC[N+](CC)(CC)CC	CC[N+](CC)(CC)CC	Tetraethylammonium	['Tetraethylammonium', 'tetraethylazanium', 'Tetramon', 'Tetrylammonium', 'N,N,N-Triethylethanaminium', 'TETRAETHYLAMMONIUM ION', '66-40-0', 'Tetraetilammonio', 'Tetraetilammonio [Italian]', 'AMMONIUM, TETRAETHYL-', 'Ethanaminium, N,N,N-triethyl-', 'UNII-5AV7G7EIEE', '5AV7G7EIEE', 'BRN 1738225', 'Tetraethylammonium cation', 'NSC-156315', 'CHEMBL9324', 'CHEBI:44296', '4-04-00-00331 (Beilstein Handbook Reference)', 'NSC-102778', 'tetraethylamine', 'Bromide, Tetraethylammonium', '[14C]TEA', '[14C]-TEA', 'tetraethyl ammonium', 'Lopac-T-2265', 'SCHEMBL16267', 'NEt4(+)', 'GTPL2343', 'GTPL4575', 'DTXSID2045024', 'CBXCPBUEXACCNR-UHFFFAOYSA-N', '[NEt4](+)', 'TETRAETHYLAMMONIUM ION(1+)', 'Ethanaminium,N,N-triethyl-, acetate', 'BDBM50149890', 'NSC152122', 'NSC156315', 'STL281844', 'AKOS002264960', 'CCG-205259', 'DB08837', 'NCGC00016008-01', 'NCGC00016008-02', 'NCGC00016008-03', 'NCGC00016008-06', 'NCGC00162361-01', 'NS00068416', 'C07512', 'Q410728', 'Ammonium, dodeca-.mu.-chlorohexachlorohexatantalate(2-)(2:1), octahedro-', 'InChI=1/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+', 'Ethanaminium,N,N-triethyl-, dodeca-.mu.-chlorohexachlorohexatantalate(2-) octahedro (2:1)', '56-34-8', 'Tetraethylammonium (chloride)', 'TETRAETHYLAMMONIUM CHLORIDE', 'Tetraethyl ammonium chloride', 'Etamon chloride', 'Tea chloride', 'TEAC', 'tetraethylammoniumchloride', 'N,N,N-Triethylethanaminium chloride', 'Ethanaminium, N,N,N-triethyl-, chloride', 'MFCD00011828', 'tetraethylazanium chloride', 'tetraethylazanium;chloride', 'C8H20ClN', 'tetraethyl-ammonium chloride', 'EINECS 200-267-5', 'Et4NCl', 'Ammonium, tetraethyl-, chloride', 'CHEBI:78161', 'NCGC00094439-01', '8B82Z83XNN', 'DTXSID6041137', 'N,N,N,N-TETRAETHYLAMMONIUM CHLORIDE', 'DTXCID4021137', 'CAS-56-34-8', 'UNII-8B82Z83XNN', 'AK164439', 'N,N,N-Triethylethanaminium chloride (1:1)', 'tetraethylammonium-chloride', 'tetra-ethylammonium chloride', 'Lopac0_001185', 'SCHEMBL49847', 'tetra-ethyl ammonium chloride', 'MLS001056762', 'Tetra ethyl Ammonium Chloride', 'CHEMBL434435', 'Tetraethylammonium chloride (TEA)', 'HMS2233B21', 'HMS3263N11', 'HMS3372P01', 'ACT05650', 'HY-B1793', 'Tox21_111281', 'Tox21_302129', 'Tox21_501185', 'AC7871', 'HB1088', 'AKOS017345097', 'Tox21_111281_1', 'CCG-222489', 'JC10005', 'LP01185', 'TETRAETHYLAMMONIUM CHLORIDE [MI]', 'NCGC00016008-04', 'NCGC00255648-01', 'NCGC00261870-01', 'AS-11727', 'SMR000326719', 'SY013931', 'DB-050378', 'CS-0013826', 'EU-0101185', 'FT-0631248', 'T0095', 'Tetraethylammonium chloride, >=98.0% (AT)', 'T 2265', 'EN300-7393056', 'Ethanaminium, N,N,N-triethyl-, chloride (1:1)', 'Tetraethylammonium chloride, >=98% (titration)', 'SR-01000075347', 'J-524852', 'Q7706336', 'SR-01000075347-1', 'Tetraethylammonium chloride, Vetec(TM) reagent grade, 98%', 'Tetraethylammonium chloride, for electrochemical analysis, >=99.0%', 'Tetraethylammonium chloride, BioUltra, for molecular biology, >=99.0% (AT)', 'Tetraethylammonium', 'Tetraethylammonium (chloride)', '56-34-8']	130.159026	1.8828	positive	mcebio	pluskal_mce_1D3_F20_id
KFKRXESVMDBTNQ-UHFFFAOYSA-N	KFKRXESVMDBTNQ	CC1=C(CCC(=O)O)c2nc1cc1c(C)c(C(C)O)c(cc3[nH]c(cc4nc(c2)C(CCC(=O)O)=C4C)c(C(C)O)c3C)[nH]1	CC1=C(CCC(=O)O)c2nc1cc1c(C)c(C(C)O)c(cc3[nH]c(cc4nc(c2)C(CCC(=O)O)=C4C)c(C(C)O)c3C)[nH]1	HEMATOPORPHYRIN	"['HEMATOPORPHYRIN', 'Haematoporphyrin', '14459-29-1', 'Hematoporphyrin IX', 'Photodyn', 'Hematoporphyrin I', 'Hemoporfin', 'NSC 59265', 'NSC59265', '21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-', 'NSC-59265', '3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid', 'HP', 'NSC 267084', 'NSC-267084', '7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid', 'HBT6M5H379', 'CHEBI:36162', 'Hematoporphyrin_I', '2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-', 'MFCD00005077', '2,4-Bis(1-hydroxyethyl)-1,3,5,8-tetramethyl-5,7-porphindipropionsaeure', '1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acid', '7,12-Bis(1-hydroxyethyl)-2,8,13,17-tetramethyl-21H,23H-porphin-2,18-dipropionsaeure', 'Hematoporphyrins', '7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic acid', '7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid', 'HP (VAN)', '2, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-', 'Hamatoporphyrin', 'Photosan 3', '1,5,8-Tetramethyl-2,4-bis(.alpha.-hydroxyethyl)prophine-6,7-dipropionic acid', '21H,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-', 'WLN: T D5 I5 N5-16-5 A D- I- N- AM D-N I-M N-NJ EYQ F J K2VQ O2VQ TYQ U', 'HpIX', 'EINECS 238-450-7', 'HAEMAPORPHYRIN', 'BRN 0078957', 'Spectrum_001204', 'Spectrum2_000436', 'Spectrum3_001110', 'Spectrum4_001942', 'Spectrum5_000763', 'HEMATOPORPHYRIN [MI]', 'HEMOPORFIN [WHO-DD]', 'UNII-HBT6M5H379', 'SCHEMBL15669', 'SCHEMBL15670', 'BSPBio_002820', 'KBioGR_002346', 'KBioSS_001684', 'SPBio_000452', 'CHEMBL317840', 'CHEMBL403729', 'SCHEMBL1649168', 'HEMATOPORPHYRIN [WHO-DD]', 'KBio2_001684', 'KBio2_004252', 'KBio2_006820', 'KBio3_002040', 'DTXSID00864508', 'GATIRTLNRJTHMO-AMPAVEGJSA-N', 'UJKPHYRXOLRVJJ-AMPAVEGJSA-N', 'HY-B0754', 'NSC267084', 'CCG-214649', 'SDCCGMLS-0066934.P001', '2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl- (VAN)', 'NCGC00185009-01', 'NCGC00185009-02', 'AS-78345', 'Hematoporphyrin Base CAS 14459-29-1', 'PD148961', 'A808241', 'SR-05000002762', 'J-007971', 'SR-05000002762-1', '1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionate', '1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionic acid', '1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionate', '1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionic acid', '1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionate', '7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionate', '1,3,5,8-Tetramethyl-2,4-bis(.alpha.-hydroxyethyl)prophine-6,7-dipropionic acid', ""3,3'-[7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl]dipropanoic acid"", '136752-88-0', '21H,23H-PORPHINE-2,18-DIPROPANOIC ACID, 7(OR 12)-(1-HYDROXYETHYL)-12(OR 7)-(1-METHOXYETHYL)-3,8,13,17-TETRAMETHYL-', '3-[(1Z,4Z,9Z,15Z)-18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid', 'Photodyn and 8,13-Bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid', 'DTXSID901030645', 'FT-0626879', '8,13-Bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21H,23H-porphyrin-2,18-dipropionic acid', 'HEMATOPORPHYRIN', 'Hematoporphyrin', '14459-29-1']"	598.279135	5.334720000000004	missing	mcebio	pluskal_mce_1D3_F20_id
YXWWHNCQZBVZPV-UHFFFAOYSA-N	YXWWHNCQZBVZPV	CC(=O)c1ccccc1C	CC(=O)c1ccccc1C	2'-METHYLACETOPHENONE	"[""2'-METHYLACETOPHENONE"", '577-16-2', '1-(o-Tolyl)ethanone', '2-Methylacetophenone', '2-Acetyltoluene', '1-(2-Methylphenyl)ethanone', 'o-Methylacetophenone', 'o-Acetyltoluene', ""2'-Methylacetylphenone"", 'Ethanone, 1-(2-methylphenyl)-', 'Methyl o-tolyl ketone', '1-(2-methylphenyl)ethan-1-one', ""Acetophenone, 2'-methyl-"", '1-o-tolylethanone', 'methyl 2-methylphenyl ketone', '1-(Methylphenyl)ethan-1-one', '1-o-Tolyl-ethanone', 'o-Methyl acetophenone', '26444-19-9', 'ortho-methylacetophenone', ""2'-methyl-acetophenone"", '1-(2-Tolyl)ethanone', 'MFCD00008734', 'NSC 84233', '23O5EV975S', 'NSC-84233', 'UNII-23O5EV975S', 'methyl tolyl ketone', 'NSC84233', 'EINECS 209-408-5', 'EINECS 247-691-7', '1-(o-tolyl)-ethanone', ""2\\'-Methylacetophenone"", 'ortho-methylphenylethanone', '1-(Methylphenyl)-Ethanone', '1-(o-tolyl)ethan-1-one', '2?-METHYLACETOPHENONE', '1-(2-Methylphenyl)-Ethanone', ""2'-Methylacetophenone, 98%"", 'SCHEMBL112406', '1-(2-Methyl-phenyl)-ethanone', 'FEMA NO. 4316', ""2'-Methylacetophenone, >=98%"", 'CHEBI:145958', 'DTXSID501015360', ""Acetophenone, 2'-methyl- (8CI)"", '2-METHYLACETOPHENONE [FHFI]', 'STR03226', '2-METHYLPHENYL METHYL KETONE', 'AC7820', 'STL146529', 'AKOS000120656', 'CS-W013374', 'HY-W012658', 'Ethanone, 1-(2-methylphenyl)- (9CI)', 'AC-15885', 'SY002283', 'DB-014153', 'A8219', 'AM20040758', 'M0172', 'NS00042916', 'EN300-20993', '2 inverted exclamation mark -Methylacetophenone', 'W-105445', ""2'-Methylacetophenone, Vetec(TM) reagent grade, 98%"", 'Q27253770', 'F0001-1503', 'InChI=1/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H', 'ortho-methyl acetophenone', 'ACT07828', 'FT-0613001', ""2'-METHYLACETOPHENONE"", '2-Methylacetophenone', '577-16-2']"	134.073165	2.0882	missing	mcebio	pluskal_mce_1D3_F20_id
VSQQQLOSPVPRAZ-RRKCRQDMSA-N	VSQQQLOSPVPRAZ	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F	Trifluridine	"['Trifluridine', 'TRIFLUOROTHYMIDINE', '70-00-8', 'Viroptic', '5-Trifluorothymidine', 'Trifluoromethyldeoxyuridine', 'F3DThd', 'Trifluridina', 'Trifluridinum', 'Virophta', '5-(Trifluoromethyl)deoxyuridine', 'F3TDR', 'TFDU', '5-Trifluoromethyl-2-deoxyuridine', 'Trifluorothymine deoxyriboside', ""5-Trifluoromethyl-2'-deoxyuridine"", 'Trifluridinum [INN-Latin]', 'Trifluridina [INN-Spanish]', ""2'-Deoxy-5-trifluoromethyluridine"", '1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione', ""5-Trifluoro-2'-deoxythymidine"", 'alpha,alpha,alpha-Trifluorothymidine', 'NSC 75520', 'CCRIS 2348', 'Trifluridine (Viroptic)', 'NSC 529182', ""2'-Deoxy-5-(trifluoromethyl)uridine"", 'Thymidine, alpha,alpha,alpha-trifluoro-', ""Uridine, 2'-deoxy-5-(trifluoromethyl)-"", 'UNII-RMW9V5RW38', 'EINECS 200-722-8', 'F3T', 'RMW9V5RW38', 'BRN 0568095', 'DTXSID4046602', 'CHEBI:75179', 'HSDB 8126', 'MFCD00006534', 'NSC-75520', 'NSC-529182', 'CHEMBL1129', 'MLS000028361', 'Trifluridine [USAN:USP:INN]', 'DTXCID2026602', 'NSC75520', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-ribofuranosyl)-5-(trifluoromethyl)-', 'TAS-102 COMPONENT TRIFLURIDINE', 'TRIFLURIDINE COMPONENT OF LONSURF', 'S-95005 COMPONENT TRIFLURIDINE', 'Fluridine', 'SMR000058583', 'Trifluridinum (INN-Latin)', 'Trifluridina (INN-Spanish)', 'TRIFLURIDINE (MART.)', 'TRIFLURIDINE [MART.]', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'TRIFLURIDINE (USP-RS)', 'TRIFLURIDINE [USP-RS]', 'Trifluridine (USAN:USP:INN)', 'TRIFLURIDINE (EP MONOGRAPH)', 'TRIFLURIDINE [EP MONOGRAPH]', 'TRIFLURIDINE (USP MONOGRAPH)', 'TRIFLURIDINE [USP MONOGRAPH]', ""5-(Trifluoromethyl)-2'-deoxyuridine"", 'CF3dUrd', 'Viroptic (TN)', 'Trifluridin', 'triflorothymidine', 'NSC529182', ""5 Trifluoromethyl 2' deoxyuridine"", 'CAS-70-00-8', 'NCGC00166323-01', 'HS-0007', 'Trifluridinum (Latin)', 'Opera_ID_1810', '5-Trifluoromethylthymidine', 'TRIFLURIDINE [MI]', 'TRIFLURIDINE [INN]', 'TRIFLURIDINE [JAN]', 'Trifluoromethyl Deoxyuridine', 'TRIFLURIDINE [USAN]', 'cid_6256', 'SCHEMBL3479', 'TRIFLURIDINE [VANDF]', 'MLS001148248', 'MLS006010219', 'TRIFLURIDINE [WHO-DD]', 'Trifluridine (JAN/USP/INN)', 'GTPL8697', 'cid_6708818', 'S01AD02', 'HMS2233N19', 'HMS3715C14', 'TRIFLURIDINE [ORANGE BOOK]', ""5-trifluoromethyl-2''-deoxyuridine"", 'BCP09147', 'HY-A0061', 'Tox21_112411', 'BDBM50132298', 'Trifluorothymidine, >=99% (HPLC)', 'AKOS015919482', 'Tox21_112411_1', 'CCG-221056', 'CS-1602', 'DB00432', 'NCGC00166323-02', 'NCGC00166323-16', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione', 'BP-58659', 'SRI-10817-12', 'SRI-10817_14', 'AM20100660', 'S1778', 'SW199522-2', 'T2511', 'D00391', 'Thymidine, .alpha.,.alpha.,.alpha.-trifluoro-', 'A836733', 'EN300-24409722', 'SR-01000721911', 'J-700255', 'J-700357', 'Q2359590', 'SR-01000721911-2', 'BRD-K03243820-001-12-1', 'BRD-K03243820-001-25-3', 'Trifluridine, British Pharmacopoeia (BP) Reference Standard', 'Trifluridine;FTD;5-Trifluorothymidine;NSC 529182;NSC 75520', 'Trifluridine, United States Pharmacopeia (USP) Reference Standard', '1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione', '1-((2R,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-trifluoromethyl-1H-pyrimidine-2,4-dione', 'Trifluorothymidine; 5-Trifluorothymidine; TFT', 'Trifluridine', 'Trifluridine', '70-00-8']"	296.062006	0.94117	negative	mcebio	pluskal_mce_1D3_F20_id
FCDLCPWAQCPTKC-UHFFFAOYSA-N	FCDLCPWAQCPTKC	O=C(O)c1cc2c(C(=O)c3c(cccc3O)C2=O)c(O)c1	O=C(O)c1cc2c(C(=O)c3c(cccc3O)C2=O)c(O)c1	Rhein	['Rhein', '478-43-3', 'Monorhein', 'Rhubarb Yellow', 'Cassic acid', 'Rheic acid', '4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid', '4,5-Dihydroxyanthraquinone-2-carboxylic acid', '1,8-Dihydroxy-3-carboxyanthraquinone', 'Chrysazin-3-carboxylic acid', '1,8-Dihydroxyanthraquinone-3-carboxylic acid', 'NSC 38629', 'Rheinic acid', '4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid', '2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-', 'MFCD00009618', 'Rhein (1,8-dihydroxy-3-carboxyl anthraquinone)', 'YM64C2P6UX', 'MLS000069639', 'CHEBI:8825', '2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-', '4,5-Dihydroxy-2-anthraquinonecarboxylic acid', 'DTXSID4026000', '4,5-DiOH-anthraquinone-2-COOH', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid', 'NSC-38629', 'SMR000058210', 'dipropionyl rhein', '1,8-DIHYDROXY-3-CARBOXYL ANTHRAQUINONE', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid', 'Parietic acid', 'C15H8O6', 'Rhein(Monorhein)', 'CCRIS 5129', 'EINECS 207-521-4', 'UNII-YM64C2P6UX', 'BRN 2222155', 'RHN', 'Rhein,(S)', 'Rhein; Rhubarb Yellow', 'Rhein, technical grade', '4ie7', 'ST057726', 'regid855879', 'RHEIN [INCI]', 'RHEIN [MI]', 'Rhein, analytical standard', '1,8-dihydroxy-3-carboxyl-9,10-anthraquinone', 'SCHEMBL25253', 'US9238626, Rhein', '4-10-00-04088 (Beilstein Handbook Reference)', 'cid_10168', 'MLS006011744', 'CHEMBL418068', 'DTXCID606000', 'MEGxp0_001866', '4,5-dihydroxy-9,10-dioxo-anthracene-2-carboxylic acid', 'ACon1_000217', 'BDBM32021', 'BCP28202', 'HY-N0105', 'NSC38629', 'Tox21_201098', '4,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylicacid', 'BBL009695', 'LMPK13040015', 's2400', 'STL141046', 'AKOS005259272', 'AC-7978', 'CS-5239', 'DB13174', 'NCGC00018199-01', 'NCGC00018199-02', 'NCGC00018199-03', 'NCGC00018199-04', 'NCGC00018199-05', 'NCGC00018199-06', 'NCGC00018199-07', 'NCGC00023342-03', 'NCGC00023342-04', 'NCGC00258650-01', 'AM807834', 'AS-11635', 'CAS-478-43-3', 'SY051290', 'DB-014981', 'D3986', 'NS00015851', '4, 5-Dihydroxyanthraquinone-2-carboxylic acid', '2-Anthraquinonecarboxylic acid, 4,5-dihydroxy-', 'EN300-303248', 'DIHYDROXY-3-CARBOXYLANTHRAQUINONE, 1,8-', 'A827360', 'Q720356', 'Q-100512', '4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid', '4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylicacid', 'BRD-K27335680-001-01-9', '2-Anthroic acid,10-dihydro-4,5-dihydroxy-9,10-dioxo-', '4,5-dihydroxy-9,10-diketo-anthracene-2-carboxylic acid', '2-Anthracenecarboxylic acid,10-dihydro-4,5-dihydroxy-9,10-dioxo-', '4,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid', '4,5-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid', '4,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid #', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracene carboxylic acid', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid, 9CI', 'Rhein - Monorhein', 'Rhein-[13C6]', 'ACT03257', 'FT-0645050', 'FT-0674401', 'Rheic Acid; Rhubarb yellow; Monorhein', 'Rhein', 'Rhein', '478-43-3']	284.032088	0.3730299999999998	negative	mcebio	pluskal_mce_1D3_F20_id
CURUTKGFNZGFSE-UHFFFAOYSA-N	CURUTKGFNZGFSE	CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1	CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1	dicyclomine	"['dicyclomine', 'Dicycloverine', 'Dicycloverin', '77-19-0', 'Diocyl', 'Wyovin', 'Bentyl', 'Dicicloverina', 'Di-syntramine', 'Bentylol', 'Dicycloverinum', 'Dicymine', 'Dicycloverinum [INN-Latin]', 'Dicicloverina [INN-Spanish]', '2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate', 'Byclomine', 'Kolantyl', 'HSDB 3058', 'UNII-4KV4X8IF6V', 'EINECS 201-009-4', '4KV4X8IF6V', 'CHEBI:4514', '(Bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester', 'Dicycloverin hydrochloride', 'Dicycloverine (INN)', 'DTXSID1022926', ""Bicyclohexyl-1-carbonsaeure-2'diethylaminoethylester"", ""[1,1'-Bicyclohexyl]-1-carboxylic acid, 2-(diethylamino)ethyl ester"", '2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate', ""2-(diethylamino)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate"", ""(1,1'-Bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester"", 'CHEMBL1123', 'Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester', 'DTXCID002926', 'NCGC00015368-06', 'DICYCLOVERINE [INN]', 'Dicycloverinum (INN-Latin)', 'Dicicloverina (INN-Spanish)', 'Bentyl hydrochloride', 'Bentylol; Dicyclomine; Dicycloverin; Dicycloverine', 'Bentylol hydrochloride', '2-(DIETHYLAMINO)ETHYL (BICYCLOHEXYL)-1-CARBOXYLATE', ""2-(Diethylamino)ethyl [1,1'-bi(cyclohexane)]-1-carboxylate"", 'Dicycloverine [INN:BAN]', 'CAS-77-19-0', 'Dicymine (TN)', '104959-55-9', 'Dicyclomine [INN]', 'NSC404381', '[Bicyclohexyl]-1-carboxylic acid, 2-(diethylamino)ethyl ester', '2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate', 'Spectrum_000934', 'DICYCLOMINE [MI]', 'Prestwick0_000048', 'Prestwick1_000048', 'Prestwick2_000048', 'Prestwick3_000048', 'Spectrum2_000590', 'Spectrum3_000388', 'Spectrum4_000509', 'Spectrum5_000873', 'Lopac-D-7909', 'DICYCLOMINE [HSDB]', 'DICYCLOMINE [VANDF]', 'SCHEMBL3317', 'Lopac0_000432', 'BSPBio_000175', 'BSPBio_002175', 'GTPL355', 'KBioGR_001057', 'KBioSS_001414', 'DivK1c_000162', 'SPBio_000440', 'SPBio_002096', 'DICYCLOVERINE [WHO-DD]', 'BPBio1_000193', 'CURUTKGFNZGFSE-UHFFFAOYSA-', 'HY-B1339A', 'KBio1_000162', 'KBio2_001414', 'KBio2_003982', 'KBio2_006550', 'KBio3_001395', 'A03AA07', 'CURUTKGFNZGFSE-UHFFFAOYSA-N', 'NINDS_000162', 'HMS3604H12', 'Tox21_113571', '2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride', 'BDBM50010101', '[Bicyclohexyl]-1-carboxylic acid, 2-(diethylamino)ethyl ester hydrochloride', 'AKOS022107181', 'Tox21_113571_1', 'CCG-204524', 'DB00804', 'SDCCGSBI-0050417.P005', 'CAS-67-92-5', 'IDI1_000162', 'NCGC00015368-01', 'NCGC00015368-02', 'NCGC00015368-03', 'NCGC00015368-04', 'NCGC00015368-05', 'NCGC00015368-07', 'NCGC00015368-08', 'NCGC00015368-11', 'NCGC00015368-17', 'NCGC00016300-01', 'NCGC00024386-03', 'NCGC00024386-04', 'SBI-0050417.P004', 'AB00053456', 'CS-0013567', 'NS00005175', 'WLN: L6TJ A- AL6TJ AVO2N2&2 &GH', '(Bicyclohexyl)-1-carboxylic acid, hydrochloride', 'C06951', 'D07820', '[1, 2-(diethylamino)ethyl ester, hydrochloride', 'AB00053456_14', 'AB00053456_15', 'EN300-6474671', 'L000680', 'Q2662662', '2-diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate', 'BRD-K68507560-003-05-5', 'BRD-K68507560-003-15-4', '.beta.-Diethylaminoethyl-1-cyclohexylhexahydrobenzoate hydrochloride', '.beta.-Diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate hydrochloride', 'InChI=1/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3', 'Procyclomin', 'Bentomine', 'Mamiesan', 'Sawamin', 'Atumin', 'Dyspas', 'Oxityl-P', 'Diocyl hydrochloride', 'Wyovin hydrochloride', 'Diethylaminocarbethoxybicyclohexyl hydrochloride', 'Bis(cyclohexyl)carboxylic acid diethylaminoethyl ester hydrochloride', 'Dicycloverine (Dicyclomine)', 'STL356799', '67-92-5', 'Dicyclomine (hydrochloride)', 'Dicyclomine hydrochloride', 'Dicyclomine Hcl', 'Dicycloverine hydrochloride', 'Merbentyl', 'Kolantyl hydrochloride', '67-92-5 (HCl)', '2-(Diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride', '2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride', 'MLS000028426', 'MLS001074064', 'CQ903KQA31', 'NSC-404381', '2-Diethylaminoethyl bicyclohexyl-1-carboxylate hydrochloride', 'Antispas', 'Benacol', 'Icramin', 'SMR000058440', 'Spasmoject', 'Stannitol', 'Ametil', 'Dibent', '2-(Diethylamino)ethyl (bicyclohexyl)-1-carboxylate hydrochloride', '(BICYCLOHEXYL)-1-CARBOXYLIC ACID, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE', 'beta-Diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate hydrochloride', 'CHEBI:4515', 'BENTYL PRESERVATIVE FREE', 'SR-01000003056', 'EINECS 200-671-1', 'NSC 404381', 'UNII-CQ903KQA31', '2-(Diethylamino)ethyl [bicyclohexyl]-1-carboxylate hydrochloride', 'AI3-18105', 'Dicyclomine hydrochloride [USP]', 'Prestwick_891', 'Bentyl (TN)', 'MFCD00079158', 'Opera_ID_272', 'beta-Diethylaminoethyl-1-cyclohexylhexahydrobenzoate hydrochloride', 'Dicyclomine hydrochloride (preservative-free)', 'Dicyclomine, Hydrochloride', 'beta-Diethylaminoethyl-1-cyclohexylcyclohexanecarboxylate hydrochloride', ""(1,1'-Bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride"", '1-Cyclohexyl-cyclohexan-1-carbonsaeure-2-diaethylaminoaethylester hydrochlorid [German]', ""Cloridrato dell'estere beta-dietil aminoetilico dell'acido cicloesil-1-cicloesancarbossilico"", 'SCHEMBL41670', 'DICYCLOMINEHYDROCHLORIDE', 'SPECTRUM1500240', 'CHEMBL1200479', 'DTXSID0058778', 'REGID_for_CID_441344', 'HMS1568I17', 'HMS1920E22', 'Pharmakon1600-01500240', 'Dicycloverine for system suitability', 'HY-B1339', 'Tox21_500432', 'CCG-39149', 'Dicyclomine hydrochloride (JAN/USP)', 'NSC756727', 'DICYCLOMINE HYDROCHLORIDE [MI]', ""(2-(((1,1'-Bicyclohexyl)-1-ylcarbonyl)oxy)ethyl)diethylammonium chloride"", '1-Cyclohexyl-cyclohexan-1-carbonsaeure-2-diaethylaminoaethylester hydrochlorid', 'AKOS015950777', 'DICYCLOMINE HYDROCHLORIDE [JAN]', 'LP00432', 'NC00504', 'NSC-756727', 'DICYCLOMINE HYDROCHLORIDE [VANDF]', 'NCGC00093853-01', 'NCGC00093853-02', 'NCGC00093853-03', 'NCGC00093853-04', 'NCGC00093853-05', 'NCGC00261117-01', 'BS-18961', 'DICYCLOMINE HYDROCHLORIDE [USP-RS]', 'DICYCLOVERINE HYDROCHLORIDE [MART.]', 'DICYCLOVERINE HYDROCHLORIDE [WHO-DD]', 'CS-0013089', 'EU-0100432', 'FT-0624744', 'SW197012-3', 'D 7909', 'D00717', 'DICYCLOMINE HYDROCHLORIDE [ORANGE BOOK]', 'DICYCLOMINE HYDROCHLORIDE [USP MONOGRAPH]', 'Dicyclomine hydrochloride, >=99% (TLC), powder', 'DICYCLOVERINE HYDROCHLORIDE [EP MONOGRAPH]', 'SR-01000003056-2', 'SR-01000003056-7', 'Q27106404', 'DIETHYLAMINOCARBETHOXY-BICYCLOHEXYL HYDROCHLORIDE', '2-(diethylamino)ethyl bi(cyclohexane)-1-carboxylate hydrochloride', ""2-(diethylamino)ethyl [1,1'-bi(cyclohexane)]-1-carboxylate hydrochloride"", '2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;hydron;chloride', 'Dicycloverine hydrochloride, European Pharmacopoeia (EP) Reference Standard', ""(1,1'-Bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride (1:1)"", ""[1,1'-Bicyclohexyl]-1-carboxylic Acid 2-(Diethylamino) Ethyl Ester, Hydrochloride"", '1-CYCLOHEXYLHEXAHYDROBENZOIC ACID(BETA)-DIETHYLAMINOETHYL ESTER HYDROCHLORIDE', 'Dicyclomine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Dicycloverine (hydrochloride)', 'dicyclomine', 'Dicyclomine (hydrochloride)', '67-92-5']"	309.266779	4.402200000000004	positive	mcebio	pluskal_mce_1D3_F20_id
KKBWWVXRKULXHF-UHFFFAOYSA-N	KKBWWVXRKULXHF	CS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)c2-c2ccccc2)cc1	CS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)c2-c2ccccc2)cc1	340267-36-9	['340267-36-9', 'CAY10404', 'CAY 10404', '3-(4-methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole', '3-(4-methylsulphonylphenyl)-4-phenyl-5-trifluoromethylisoxazole', 'CHEMBL97943', '3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole', '3-[4-(Methylsulfonyl)phenyl]-4-phenyl-5-(trifluoromethyl)-isoxazole', '3-(4-(Methylsulfonyl)phenyl)-4-phenyl-5-(trifluoromethyl)isoxazole', 'SCHEMBL4800056', 'DTXSID40439810', 'CHEBI:184060', 'BDBM50103313', 'AKOS030605917', 'Isoxazole, 3-[4-(methylsulfonyl)phenyl]-4-phenyl-5-(trifluoromethyl)-', 'MS-25876', 'HY-121537', 'CS-0082717', 'G13331', 'J-019429', '3-(4-Methanesulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole', '3-(4-Methanesulfonyl-phenyl)-4-phenyl-5-trifluoromethyl-isoxazole', '3-(4-methylsulonylphenyl)-4-phenyl-5-(triluoromethyl)-1,2-oxazole', '3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole', 'CAY-10404', '3-(4-METHYLSULPHONYLPHENYL)-4-PHENYL-5-T', '340267-36-9', 'CAY10404', '340267-36-9']	367.048999	3.508140000000002	missing	mcebio	pluskal_mce_1D3_F20_id
QUCQEUCGKKTEBI-UHFFFAOYSA-N	QUCQEUCGKKTEBI	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1	Palmatine	['Palmatine', '3486-67-7', 'Berbericinine', 'Palmatin', 'O,O-Dimethyldemethyleneberberine', 'Burasaine', 'Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-', 'palmatine ion', 'palmatine cation', '2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium', '7,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxyberbinium', 'BRN 1555498', 'CHEBI:16096', 'UNII-G50C034217', '5,6-Dihydro-2,3,9,10-tetramethoxydibenzo(a,g)quinolizinium', 'DTXSID9048065', 'G50C034217', '5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium', 'GNF-PF-4086', '2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium', 'Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-', '5-21-06-00202 (Beilstein Handbook Reference)', 'BERBINIUM, 7,8,13,13a-TETRAHYDRO-2,3,9,10-TETRAMETHOXY-', '5,6-Dihydro-2,3,9,10-tetramethoxy-dibenzo[a,g]quinolizinium', '2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium', 'CHEMBL274189', 'Hindarinine', '2,3,9,10-tetramethoxy-5,6-dihydroisoquino(3,2-a)isoquinolinium', 'SR-01000841226', 'C21H22NO4', 'Palmatine-chloride', 'PALMITINE', 'Spectrum_001849', 'SpecPlus_000619', 'SpecPlus_000738', 'PALMATINE [MI]', 'PALMATINE [INCI]', 'Prestwick0_000579', 'Prestwick1_000579', 'Prestwick2_000579', 'Prestwick3_000579', 'Spectrum2_000608', 'Spectrum3_000907', 'Spectrum4_001005', 'Spectrum5_000684', 'Spectrum5_001860', 'PALMATINE [WHO-DD]', 'BSPBio_000398', 'BSPBio_002629', 'KBioGR_001469', 'KBioSS_002363', 'DivK1c_006715', 'DivK1c_006834', 'SCHEMBL562120', 'SPBio_000516', 'SPBio_002617', 'BPBio1_000438', 'CHEMBL206106', 'DTXCID0028036', 'HY-N0110A', 'KBio1_001659', 'KBio1_001778', 'KBio2_002360', 'KBio2_004928', 'KBio2_007496', 'KBio3_001854', '7,8,13,13a-tetradehydro-2,3,9,10-tetramethoxyberbinium', 'QUCQEUCGKKTEBI-UHFFFAOYSA-N', 'HMS3885G04', '2,3,9,10-tetramethoxy-5,6-dihydro-isoquino[3,2-a]isoquinolinylium', 'BBL028417', 'BDBM50292332', 's3769', 'STK801361', 'AKOS005612997', 'AC-7992', 'CCG-268056', 'SDCCGMLS-0066652.P001', 'NCGC00016631-01', 'NCGC00016631-02', 'NCGC00016631-03', 'NCI60_001757', 'CAS-3486-67-7', 'DB-048694', 'CS-0013950', 'NS00094853', 'C05315', 'A822452', 'Q-100422', 'Q6634283', 'SR-01000841226-5', 'BRD-K58466253-003-04-1', 'BRD-K58466253-003-07-4', 'PALMATINE (NEGATIVE MARKER) (CONSTITUENT OF GOLDENSEAL)', 'PALMATINE (NEGATIVE MARKER) (CONSTITUENT OF GOLDENSEAL) [DSC]', '2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]isoquinolinylium; chloride', 'Calystigine', 'MFCD00221758', 'FT-0603638', '10605-02-4', 'Palmatine (chloride)', 'Palmatine chloride', 'Palmatine hydrochloride', 'Fibrauretin', '2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride', 'ZJ6W8881Z8', '2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium chloride', 'MFCD00016656', 'NSC209407', 'NSC-209407', '2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;chloride', '5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium Chloride', 'Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, chloride', 'UNII-ZJ6W8881Z8', 'Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, chloride', 'Prestwick_374', 'NSC 209407', 'Palmatine Hydrochloride,(S)', 'MLS002153886', 'SCHEMBL754702', 'SPECTRUM1500872', 'DTXSID40909881', 'HMS1569D20', 'HMS1921M10', 'HMS2096D20', 'HMS2234K10', 'HMS3374O05', 'HMS3651D03', 'HMS3884P15', 'BCP02274', 'HY-N0110', 'PALMATINE CHLORIDE [USP-RS]', 'PALMATINE CHLORIDE [WHO-DD]', 'AC-678', 'CCG-38528', 's2397', 'Palmatine chloride, >=98% (HPLC)', 'AKOS015903832', 'BCP9001048', 'CS-5237', 'NCGC00094871-01', 'NCGC00094871-02', 'AS-72876', 'SMR001233237', 'FT-0689390', 'P2138', 'SW196633-2', 'Q-100041', 'SR-01000841226-4', 'Q27295608', 'berbinium, 7,8,13,13a-tetradehydro-2,3,9,10-tetramethoxy-, chloride', '3,4,10,11-TETRAMETHOXY-7,8-DIHYDRO-6??-AZATETRAPHEN-6-YLIUM CHLORIDE', 'dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, chloride (1:1)', 'Palmatine', 'Palmatine (chloride)', '10605-02-4']	352.154335	0.6720100000000002	positive	mcebio	pluskal_mce_1D3_F20_id
UIADWSXPNFQQCZ-UHFFFAOYSA-N	UIADWSXPNFQQCZ	O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1	O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1	SWE101	['SWE101', '2376322-12-0', 'CHEMBL4445524', '4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid', 'SCHEMBL21805996', 'GTPL10494', 'BDBM50530480', 'AKOS040739489', 'MS-26095', 'compound  22b [PMID: 31436984]', 'HY-126326', 'CS-0102612', 'G17005', '4-[4-(3,4-dichlorophenyl)-5-phenyloxazol2-yl]butanoic acid acid', 'SWE101', 'SWE101', '2376322-12-0']	375.042899	4.907950000000004	both	mcebio	pluskal_mce_1D3_F21_id
SSUFECODNVILSX-UHFFFAOYSA-N	SSUFECODNVILSX	O=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1	O=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1	NF-kappaBeta activator 1	['NF-kappaBeta activator 1', '2387524-59-4', 'NF-|E| cent activator 1', '3-[2-(2-Fluoroanilino)-1,3-thiazol-4-yl]benzoic acid', 'NF-ts activator 1', 'NF-???? activator 1', 'NF-kappaBeta activator 1?', 'CHEMBL4777602', 'SCHEMBL23722675', 'EX-A7608', 'AKOS040757645', 'MS-24613', 'HY-134476', 'CS-0142822', 'G17653', '3-(2-((2-Fluorophenyl)amino)thiazol-4-yl)benzoic acid', '3-{2-[(2-fluorophenyl)amino]-1,3-thiazol-4-yl}benzoic acid', 'NF-κΒ activator 1', 'NF-kappaBeta activator 1', 'NF-κΒ activator 1', '2387524-59-4']	314.052527	3.195050000000001	positive	mcebio	pluskal_mce_1D3_F21_id
OTXNTMVVOOBZCV-WAZJVIJMSA-N	OTXNTMVVOOBZCV	CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1	gamma-Tocotrienol	"['gamma-Tocotrienol', '14101-61-2', 'D-gamma-Tocotrienol', '7,8-Dimethyltocotrienol', 'Plastochromanol 3', '.gamma.-Tocotrienol', 'D-.gamma.-Tocotrienol', '(R)-.gamma.-Tocotrienol', '185QAE24TR', 'CHEBI:33277', '(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol', '(R)-2,7,8-Trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol', '(R-(E,E))-3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (R-(E,E))-', 'Gama-Tocotrienol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-', '2H-1-benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)-', '2R,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol', 'UNII-185QAE24TR', 'Plastochromanol', 'D-?-Tocotrienol', 'gamma -Tocotrienol', '2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,7,8-TRIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIEN-1-YL)-, (2R)-', '2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,7,8-TRIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIENYL)-, (2R)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-', '2R-gamma-tocotrienol', '(R)-gamma-Tocotrienol', 'BIDD:PXR0016', 'CHEMBL120697', 'SCHEMBL3272929', 'SCHEMBL16430897', 'DTXSID101019984', 'HMS3650C14', 'GAMMA TOCOTRIENOL [WHO-DD]', '3,4-Dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol', 'LMPR02020057', 'gamma-Tocotrienol, analytical standard', 'AKOS040744431', 'J13.903C', 'HY-108694', 'CS-0029988', 'G13332', 'D-gamma-Tocotrienol, analytical reference material', 'SR-01000946268', 'SR-01000946268-1', 'Q15633932', '6-Chromanol, 2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-', '6-Chromanol, 2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)- (7CI,8CI)', ""(2R)-2,7,8-trimethyl-2-(4',8',12'-trimethyl-trideca-3',7',11'-trienyl)-6-hydroxychroman"", '(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol', '(r)-2,7,8-trimethyl-2-((3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl) chroman-6-ol', '2,7,8-TRIMETHYL-2-[(3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-O CTAMETHYL-3,7,11,15,19,23,27,31-TRITRIACONTAOCTAENYL]-6-CHROMANOL', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)- (9CI)', 'gammaTocotrienol', 'gamma Tocotrienol', 'gammaTocotrienolPlastochromanol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-tr imethyl-3,7,11-tridecatrienyl]-, (2R)- (9CI)', '(R)-2,7,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)chroman-6-ol', '153831-49-3', 'γ-Tocotrienol', 'gamma-Tocotrienol', 'γ-Tocotrienol', '14101-61-2']"	410.318481	7.203190000000009	missing	mcebio	pluskal_mce_1D3_F21_id
RWQNBRDOKXIBIV-UHFFFAOYSA-N	RWQNBRDOKXIBIV	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[nH]c(=O)[nH]c1=O	thymine	['thymine', '5-methyluracil', '65-71-4', '2,4-Dihydroxy-5-methylpyrimidine', 'Thymin', '5-methylpyrimidine-2,4(1H,3H)-dione', 'Thymine anhydrate', '2,4(1H,3H)-Pyrimidinedione, 5-methyl-', 'Thymin (purine base)', '5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', '5-methyl-2,4(1H,3H)-pyrimidinedione', '5-methyl-1H-pyrimidine-2,4-dione', '5-Methyl Uracil', 'CCRIS 5584', 'CHEBI:17821', 'UNII-QR26YLT7LT', 'QR26YLT7LT', 'AI3-25479', 'NSC14705', 'EINECS 200-616-1', 'NSC 14705', '5-methylpyrimidine-2,4-diol', '5-Methylpyrimidine-2,4-dione', '4-Hydroxy-5-methylpyrimidin-2(1H)-one', 'DTXSID4052342', 'MFCD00006026', 'NSC-14705', 'CHEMBL993', 'Thymine-methyl-d3-6-d', '5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE (THYMINE)', '123430-67-1', '153445-43-3', 'DTXCID4030914', '5-Methyl-2,4-dihydroxypyrimidine', 'NSC-168663', 'Thy', '2792-47-4', '3059-73-2', 'THYMINE (USP IMPURITY)', 'THYMINE [USP IMPURITY]', 'Thymine-t', '5 Methyluracil', 'Thymine (VAN)', '(3H)Methylthymidine', 'Methyl-3H thymidine', 'ZIDOVUDINE IMPURITY C (EP IMPURITY)', 'ZIDOVUDINE IMPURITY C [EP IMPURITY]', 'Thymine (8CI)', 'Zidovudine Impurity C', '5-methy uracil(Thymine)', '5-methyl-uracil', 'Thymine,(S)', 'THYMINE [INCI]', 'Thymine, >=99%', 'THYMINE [MI]', 'THYMINE [WHO-DD]', 'STAVUINE IMPURITY A', 'Epitope ID:167476', 'SCHEMBL5235', '2,4(1H,3H)-Pyrimidinedione, 5-methyl- (9CI)', '4(1H)-Pyrimidinone, 2-hydroxy-5-methyl- (9CI)', '4(3H)-Pyrimidinone, 2-hydroxy-5-methyl- (9CI)', '69497-78-5', '5-Methyl-2,4-dioxypyrimidine', '2.6-Dioxy-5-methyl-pyrimidin', 'GTPL4581', 'SCHEMBL15496760', 'SCHEMBL16356870', 'WLN: T6N CNJ BQ DQ E1', '2,4(1H,3H)-Pyrimidinedione, 5-methyl-, labeled with tritium', 'BCP22973', '2,3H)-Pyrimidinedione, 5-methyl-', 'Tox21_303929', 'BDBM50134397', 's9382', 'STL280241', 'STL477641', 'STAVUINE IMPURITY A [WHO-IP]', 'AKOS000120923', 'AKOS002337369', 'AC-7756', 'AM81332', 'CCG-266101', 'CS-W011166', 'DB03462', 'HY-W010450', 'SB57778', 'ZIDOVUDINE IMPURITY C [WHO-IP]', 'CAS-65-71-4', 'CID 5274265', 'NCGC00357169-01', 'SY014896', 'Thymine, Vetec(TM) reagent grade, 99%', '2(1H)-Pyrimidinone, 4-hydroxy-5-methyl-', '4(1H)-Pyrimidinone, 2-hydroxy-5-methyl-', '4(3H)-Pyrimidinone, 2-hydroxy-5-methyl-', 'DB-016098', 'DB-268941', 'DB-268967', 'DB-272085', 'DB-272203', 'NS00001295', 'T0234', 'EN300-21969', 'C00178', 'T-3845', 'Thymine, suitable for cell culture, BioReagent', '2(1H)-PYRIMIDINONE, 6-HYDROXY-5-METHYL-', 'A835203', 'Q171973', 'SR-01000945223', 'SR-01000945223-1', '036B9F1D-9B61-4CED-967C-BF1DA180E5C2', 'F0001-1753', 'Z147641104', 'InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9', '691841-57-3', 'THYMINE-13C1', 'Zidovudine EP Impurity C', 'FT-0602550', 'FT-0675207', 'FT-0771534', 'thymine', 'Thymine', '65-71-4']	126.042927	1.11669	missing	mcebio	pluskal_mce_1D3_F21_id
BJDCWCLMFKKGEE-ISOSDAIHSA-N	BJDCWCLMFKKGEE	CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4	C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	Dihydroartemisinin	['Dihydroartemisinin', '71939-50-9', 'Artenimol', 'Cotexin', 'Dihydroqinghaosu', 'Alaxin', '81496-82-4', 'Cotecxin', 'Dihydroartemisinine', 'Salaxin', 'Santecxin', 'Dynamax', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-ol', 'Dihydro Artemisinin', 'Di-hydroqinghaosu', 'GNF-PF-5634', 'Artenimol [INN]', '(3r,5as,6r,8as,9r,10s,12r,12ar)-decahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano[4,3-j][1,2]benzodioxepin-10-ol', '.beta.-dihydroartemisinin', 'Dihydroartemisinin, .beta.-', '6A9O50735X', '3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-', 'b-Dihydroartemisinin', 'ARTENIMOL [MART.]', 'ARTENIMOL [WHO-DD]', 'ARTENIMOL [WHO-IP]', 'DIHYDROARTEMISININ [MI]', 'GTPL9957', 'SCHEMBL17156483', 'BJDCWCLMFKKGEE-ISOSDAIHSA-N', 'CHEBI:135921', 'DTXSID501021652', 'ARTENIMOLUM [WHO-IP LATIN]', 'DIHYDROARTEMISININ [USP-RS]', 'DIHYDROARTEMISININ [WHO-DD]', '3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-', 'HY-N0176', '98%,mixture of |A and |A isomers', 'AKOS032949625', 'CS-5595', 'NS00071253', 'EURARTESIM COMPONENT DIHYDROARTEMISININ', 'EN300-7419972', 'BRD-K62213621-001-01-6', '(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-ol', '(3R,5AS,6R,8AS,9R,10S,12R,12AR)-3,6,9-TRIMETHYLDECAHYDRO-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-OL', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol', 'FT-0649320', 'Dihydroqinghaosu; β-Dihydroartemisinin; Artenimol', 'Dihydroartemisinin', 'Dihydroartemisinin', '71939-50-9']	284.162374	2.1867	missing	mcebio	pluskal_mce_1D3_F21_id
ROZCIVXTLACYNY-UHFFFAOYSA-N	ROZCIVXTLACYNY	COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1	COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1	Batabulin	['Batabulin', '195533-53-0', 'UNII-T4NP8G3K6Q', 'Batabulin [USAN]', 'T138067', '2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide', 'T-138067', 'TL 057', 'T4NP8G3K6Q', 'T-67', 'Benzenesulfonamide, 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)-', 'TL-057', '195533-53-0 (free)', 'T 138067', 'T67', 'Batabulin [INN]', 'N-(3-Fluoro-4-methoxyphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide', '2-fluoro-1-methoxy-4-pentafluorophenylsulfonamidobenzene', 'starbld0000893', 'Batabulin (USAN/INN)', 'BATABULIN [WHO-DD]', 'SCHEMBL18845', 'CHEMBL79280', 'DTXSID70173230', 'TL057', 'AKOS040732531', 'HY-13563', 'MS-25971', 'CS-0007170', 'NS00125075', 'D06560', 'T138067T138067', 'Q27289662', 'Z1478321775', 'Batabulin', 'Batabulin', '195533-53-0']	371.005083	2.37957	negative	mcebio	pluskal_mce_1D3_F21_id
AVXFIVJSCUOFNT-QXPABTKOSA-N	AVXFIVJSCUOFNT	C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	Ginsenoside Rk3	['Ginsenoside Rk3', '364779-15-7', '(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'Ginsenoside-Rk3', 'CHEMBL4215641', 'SCHEMBL18542864', 'CHEBI:228315', 'HY-N0906', 'MFCD23379928', 'AKOS030526797', 'CS-3848', 'AC-34682', 'AS-78397', '6alpha-(beta-D-Glucopyranosyloxy)dammara-20,24-diene-3beta,12beta-diol', 'Ginsenoside Rk3', 'Ginsenoside Rk3', '364779-15-7']	620.428819	4.100800000000001	negative	mcebio	pluskal_mce_1D3_F21_id
JJHRUUKMPWUYIB-HVOSOHGQSA-N	JJHRUUKMPWUYIB	Cc1c(-c2ccccc2)ccc(CCCC(CC(=O)NO)C(=O)NC(C(=O)NC(C)c2ccccc2)C(C)(C)C)c1	Cc1c(-c2ccccc2)ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)c1	230961-08-7	"['230961-08-7', 'UK 356618', 'UK-356618', ""(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide"", 'CHEMBL117225', '(R)-N1-((S)-3,3-dimethyl-1-oxo-1-((R)-1-phenylethylamino)butan-2-yl)-N4-hydroxy-2-(3-(2-methylbiphenyl-4-yl)propyl)succinamide', 'CID 10370504', 'UK-356,618', 'GTPL6528', 'SCHEMBL6437730', 'CHEBI:94305', 'DTXSID50438778', 'BDBM50097263', 'AKOS024458021', '(2R)-N1-[(1S)-2,2-Dimethyl-1-({[(1R)-1-phenylethyl]amino}carbonyl)propyl]-2-{3-[(3-methyl-4-phenyl)-phenyl]propyl}-(N4-hydroxy)butanediamide', 'MS-30155', 'HY-107394', 'CS-0028365', 'PF 03890101', 'E98929', 'UK-356618, >=98% (HPLC)', 'J-014983', 'BRD-K57011718-001-01-5', 'Q27089078', '(R)-N*1*-[(S)-2,2-Dimethyl-1-((R)-1-phenyl-ethylcarbamoyl)-propyl]-N*4*-hydroxy-2-[3-(2-methyl-biphenyl-4-yl)-propyl]-succinamide', ""(R)-N1-((S)-3,3-Dimethyl-1-oxo-1-(((R)-1-phenylethyl)amino)butan-2-yl)-N4-hydroxy-2-(3-(2-methyl-[1,1'-biphenyl]-4-yl)propyl)succinamide"", 'N*1*-[2,2-Dimethyl-1-(1-phenyl-ethylcarbamoyl)-propyl]-N*4*-hydroxy-2-[3-(2-methyl-biphenyl-4-yl)-propyl]-succinamide', '230961-08-7', 'UK 356618', '230961-08-7']"	557.325357	5.360570000000003	both	mcebio	pluskal_mce_1D3_F21_id
OHXPGWPVLFPUSM-KLRNGDHRSA-N	OHXPGWPVLFPUSM	CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	dehydrocholic acid	['dehydrocholic acid', '81-23-2', 'Decholin', 'Dehystolin', 'Felacrinos', 'Sanocholen', 'Dilabil', 'Ketocholanic acid', 'Chologon', 'Oxycholin', 'Procholon', 'Bilidren', 'Bilostat', 'Cholagon', 'Cholimed', 'Dehychol', 'Didrocolo', 'Drenobyl', 'Novocolin', 'Acolen', 'Dehycon', 'Didocol', 'Erebile', 'Hykolex', 'Triketocholanic acid', 'Deidrocolico Vita', 'Biochol', 'Dehycol', 'Ketochol', 'Khologon', 'dehydrocholate', 'Doxycholpotassium', 'Cholan DH', 'Cholic acid, dehydro-', 'Dee-Co', '3,7,12-Trioxocholanic acid', '3,7,12-Triketocholanic acid', '3,7,12-Trioxo-5beta-cholanic acid', 'Dehydrocholsaeure', '3,7,12-Trioxo-5beta-cholan-24-oic acid', '3,7,12-Triketo-5beta-cholanoic acid', 'Acide dehydrocholique', 'Hydrochol', '(5beta)-3,7,12-trioxocholan-24-oic acid', 'NSC-8796', '(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5.beta.)-', 'MLS000069501', 'MLS001076501', '81-23-2 (acid)', 'DTXSID2022888', 'CHEBI:31459', 'MFCD00066410', 'NH5000009I', '(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'SMR000058603', 'DTXCID402888', 'Atrocholin', 'Cholepatin', 'Dehydrocholsaeure [German]', 'Acido deidrocolico', 'Acido deidrocolico [DCIT]', 'Acido dehidrocolico', 'Acido dehidrocolico [Spanish]', 'Acide dehydrocholique [French]', 'Acidum dehydrocholicum [Latin]', 'Acidum dehydrocholicum', 'Acido dehidrocolico [INN-Spanish]', 'Acide dehydrocholique [INN-French]', 'Acidum dehydrocholicum [INN-Latin]', 'NSC 8796', 'EINECS 201-335-7', 'BRN 3226734', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5beta)-', '5beta-Cholanic acid, 3,7,12-trioxo-', 'Dilahil', 'dehydocholic acid', '3,7,12-Trioxo-5-beta-cholan-24-oic acid', 'UNII-NH5000009I', 'Dehydro-CA', 'dehydrocholate-acid', 'NCGC00095777-01', 'Decholin (TN)', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5b)-', 'Prestwick_498', '5beta-Cholanic acid-3,5,12-trione', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5-beta)-', 'Dehydrocholic acid [USP:INN:BAN:JAN]', '3,7,12-Trioxo-5beta-cholan-24-oicacid', 'Opera_ID_1391', 'Prestwick3_000123', '3,12-Trioxocholanic acid', '5beta-Cholan-24-oic acid, 3,7,12-trioxo-', '3,12-Triketocholanic acid', '5-beta-Cholan-24-oic acid, 3,7,12-trioxo-', 'SCHEMBL26391', 'BSPBio_000166', '4-10-00-03478 (Beilstein Handbook Reference)', 'MLS001424181', 'BPBio1_000184', 'CHEMBL514446', 'DEHYDROCHOLIC ACID [MI]', 'DEHYDROCHOLIC ACID [INN]', 'DEHYDROCHOLIC ACID [JAN]', 'NSC8796', 'DEHYDROCHOLIC ACID [VANDF]', 'HMS2052A11', 'HMS2095I08', 'HMS2235J07', 'HMS3712I08', 'DEHYDROCHOLIC ACID [MART.]', 'DEHYDROCHOLIC ACID [USP-RS]', 'DEHYDROCHOLIC ACID [WHO-DD]', 'HY-B1393', '3,7,12-Trioxo-24-cholanic acid', 'Purified dehydrocholic acid (JP17)', 'Tox21_111519', 'LMST04010106', 'PDSP2_000076', 's4562', '3,12-Trioxo-5.beta.-cholanic acid', 'Dehydrocholic acid (JP17/USP/INN)', 'Dehydrocholic acid, >=99.0% (T)', '3,12-Triketo-5.beta.-cholanic acid', 'AKOS024284359', 'Tox21_111519_1', '3,12-Triketo-5.beta.-cholanoic acid', '5.beta.-Cholanic acid,7,12-trioxo-', 'CCG-101103', 'CS-4902', 'DB11622', 'NC00353', '3,7,12-Trioxo-5.beta.-cholanic acid', '3,7,12-Trioxocholan-24-oic acid #', '3,7,12-Triketo-5.beta.-cholanic acid', 'NCGC00024025-03', 'NCGC00024025-05', '3,7,12-Triketo-5.beta.-cholanoic acid', '4-((1S,2S,7S,11S,10R,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0<2, 7>.0<11,15>]heptadec-14-yl)pentanoic acid', 'DEHYDROCHOLIC ACID [USP MONOGRAPH]', '5.beta.-Cholanic acid, 3,7,12-trioxo-', '3,12-Trioxo-5.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid,7,12-trioxo-', 'D0042', 'NS00004676', '3,7,12-Trioxo-5.beta.-cholan-24-oic acid', 'D01693', 'D94651', '3,7,12-Tri-keto-5.beta.-Cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3,7,12-trioxo-', 'EN300-7402612', 'Cholan-24-oic acid,7,12-trioxo-, (5.beta.)-', 'Q903387', 'SR-01000003022', 'SR-01000003022-3', 'W-104212', 'BRD-K90976994-001-02-1', '3,7,12-Trioxo-5beta-cholanic acid 5beta-Cholanic acid-3,5,12-trione', 'Dehydrocholic acid, United States Pharmacopeia (USP) Reference Standard', '(4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoicacid', '3,7,12-trioxo-5-cholanic acid', '145-41-5', 'Dehydrocholate (sodium)', 'Sodium dehydrocholate', 'DEHYDROCHOLATE SODIUM', 'Decholin Sodium', 'Dehydrocholic acid sodium salt', 'Sodium 3,7,12-trioxo-5beta-cholan-24-oate', 'Sodium dehydrocholate [INN]', 'NSC-756707', 'W4193719XR', 'Biliron', 'Carachol', 'Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt, (5.beta.)-', 'Natriumdehydrocholat', 'Biliton', 'Dycholium', 'Suprachol', 'Dilabil sodium', 'Dehidrocolato sodico', 'Natrii dehydrocholas', 'sodium (R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate', 'Decholin sodium salt', 'Dehydrocholate de sodium', 'Dehydrocholate sodium [USP]', 'Natriumdehydrocholat [German]', 'Dehydrocholic acid, sodium salt', 'UNII-W4193719XR', 'Sodium 3,7,12-triketocholanate', 'Natrii dehydrocholas [INN-Latin]', 'Triceto 3-7-12 cholanate de Na', 'Dehidrocolato sodico [INN-Spanish]', 'EINECS 205-652-1', 'Dehydrocholate de sodium [INN-French]', 'Sodium 3,7,12-trioxo-5-beta-cholanate', 'Dehydrocholic acid sodium', 'Triceto 3-7-12 cholanate de Na [French]', 'Sodium 3,7,12-trioxo-5-beta-cholan-24-oate', '3,7,12-Trioxo-5beta-cholanic acid sodium salt', 'SCHEMBL164693', 'CHEMBL2106184', 'DTXSID00883335', '5-beta-Cholan-24-oic acid, 3,7,12-trioxo-, monosodium salt', 'Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt, (5-beta)-', 'HY-B0998', 'MFCD00066411', 'AKOS025311010', 'SODIUM DEHYDROCHOLATE [WHO-DD]', 'CS-4492', 'NSC 756707', 'AS-69578', 'DEHYDROCHOLIC ACID SODIUM SALT [MI]', 'D0043', 'D95255', 'J-008101', 'Q27292264', '5-beta-Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt', 'sodium (4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate', 'sodium;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate', 'dehydrocholic acid', 'Dehydrocholate (sodium)', '145-41-5']	402.240624	4.073300000000003	negative	mcebio	pluskal_mce_1D3_F21_id
OIURYJWYVIAOCW-PQMKYFCFSA-N	OIURYJWYVIAOCW	O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O	O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O	kifunensine	['kifunensine', '109944-15-2', '(+)-Kifunensine', 'FR 900494', '(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)hexahydroimidazo[1,2-a]pyridine-2,3-dione', 'Imidazo(1,2-a)pyridine-2,3-dione, hexahydro-6,7,8-trihydroxy-5-(hydroxymethyl)-, (5R-(5alpha,6beta,7alpha,8alpha,8aalpha))-', 'KIF', '0NI8960271', '(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione', 'Imidazo[1,2-a]pyridine-2,3-dione,hexahydro-6,7,8-trihydroxy-5-(hydroxymethyl)-, (5R,6R,7S,8R,8aS)-', '(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)tetrahydroimidazo[1,2-a]pyridine-2,3(1H,5H)-dione', '(5R,6R,7S,8R,8aS)-Hexahydro-6,7,8-trihydroxy-5-(hydroxymethyl)-imidazo[1,2-a]pyridine-2,3-dione', '(+)-Kifunensine; FR 900494;', '2wvz', 'UNII-0NI8960271', 'Kifunensine- Bio-X', '1fo3', '1ps3', 'FR-900494', 'KIFUNENSINE [MI]', 'SCHEMBL2856417', 'CHEMBL1233851', 'DTXSID60883199', 'OIURYJWYVIAOCW-PQMKYFCFSA-N', 'HMS3650O10', 'EX-A6294', 'BDBM50482721', 'AKOS024457479', 'DB02742', 'SMP2_000350', 'BK164600', 'HY-19332', 'imidazo(1,2-a)pyridine-2,3-dione, hexahydro-6,7,8-trihydroxy-5-(hydroxymethyl)-, (5R,6R,7S,8R,8aS)-', 'MS-23325', 'CS-0015246', 'NS00069209', 'E98649', 'SR-01000946312', 'SR-01000946312-1', 'W-200812', 'Q15303950', '2,6-DI-TERT-BUTYLNAPHTHALENESULFONICACIDSODIUMSALT', '(5R,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-5-(HYDROXYMETHYL)IMIDAZO(1,2-A)PYRIDINE-2,3-DIONE', 'kifunensine', 'Kifunensine', '109944-15-2']	232.069536	-4.271899999999996	both	mcebio	pluskal_mce_1D3_F22_id
MUJBUUDUXGDXLW-UHFFFAOYSA-N	MUJBUUDUXGDXLW	O=C1c2ccccc2C(Cc2cc(F)ncc2)(Cc2cc(F)ncc2)c2ccccc12	O=C1c2ccccc2C(Cc2cc(F)ncc2)(Cc2cc(F)ncc2)c2ccccc12	160588-45-4	['160588-45-4', 'DMP 543', 'DMP-543', '10,10-Bis((2-fluoropyridin-4-yl)methyl)anthracen-9(10H)-one', '10,10-BIS[(2-FLUORO-4-PYRIDINYL)METHYL]-9(10H)-ANTHRACENONE', 'XR-543', '10,10-bis[(2-fluoropyridin-4-yl)methyl]anthracen-9-one', 'CHEMBL343822', 'DYD4418J7V', 'DP-543', '10,10-Bis((2-fluoro-4-pyridyl)methyl)anthrone', '10,10-bis(2-fluoro-4-pyridinylmethyl)-9(10h)-anthracenone', '9(10H)-Anthracenone, 10,10-bis((2-fluoro-4-pyridinyl)methyl)-', '10,10-bis((2-fluoro-4-pyridinyl)methyl)-9(10h)-anthracenone', '10,10-Bis[(2-fluoropyridin-4-yl)methyl]anthracen-9(10H)-one', '9(10H)-Anthracenone, 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-', 'UNII-DYD4418J7V', 'SCHEMBL1111017', 'CHEBI:93560', 'DTXSID60432424', 'HMS3268N10', 'HMS3413G08', 'HMS3677G08', 'BDBM50529214', 'XR 543', 'AKOS022181250', 'NCGC00092374-01', 'MS-27121', 'DB-043460', 'HY-108590', 'CS-0029261', 'E98683', 'J-009736', 'BRD-K89274813-001-01-5', 'Q27165255', '10,10-bis[(2-fluoro-4-pyridinyl)methyl]-9-anthracenone', '10,10-Bis-(2-fluoro-pyridin-4-ylmethyl)-10H-anthracen-9-one', 'METHYL1-METHYL-4-OXO-3-PIPERIDINECARBOXYLATEHYDROCHLORIDE', 'FT-0643556', '160588-45-4', 'DMP-543', '160588-45-4']	412.13872	4.742440000000004	both	mcebio	pluskal_mce_1D3_F22_id
BCFGMOOMADDAQU-UHFFFAOYSA-N	BCFGMOOMADDAQU	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	Lapatinib	['Lapatinib', '231277-92-2', 'Lapatinib Ditosylate', 'Tykerb', 'GW572016', 'GW 572016', 'Lapatinib [INN]', 'Lapatinib base', 'GW-572016', 'Lapatinib (INN)', 'Lapatinib free base', 'N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine', 'Lapatinib (free base)', '231277-92-2 (free base)', 'GSK572016', 'MFCD09264194', 'FMM', 'N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE', 'CHEMBL554', 'DTXSID7046675', 'CHEBI:49603', 'GW 282974X', '0VUA21238F', 'NSC745750', 'GSK-572016', 'GW-572016X', '1210608-87-9', 'N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine', 'NCGC00167507-01', '913989-15-8', 'DTXCID5026675', '4-Quinazolinamine, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-', '4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-', 'N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine', 'N-(3-Chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-((2-methylsulfonylethylamino)methyl)-2-furyl)quinazolin-4-amine', 'n-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-4-quinazolinamine', 'N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'GSK 572016', 'CAS-231277-92-2', 'GW-2016', 'Lapatinib [INN:BAN]', 'C29H26ClFN4O4S', 'UNII-0VUA21238F', 'Lapatinib?', 'HSDB 8209', '1xkk', 'N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'Lapatinib, Free base', 'nchembio866-comp20', 'Kinome_3684', 'Kinome_3685', 'Lapatinib base- Bio-X', 'LAPATINIB [MI]', 'LAPATINIB [VANDF]', 'LAPATINIB [WHO-DD]', 'SCHEMBL8100', 'Lapatinib (GW572016)', 'LAPATINIB [EMA EPAR]', 'BDBM5445', 'cid_208908', 'GTPL5692', 'EX-A402', 'BCFGMOOMADDAQU-UHFFFAOYSA-N', 'BCPP000188', 'BCPP000189', 'HMS2089H10', 'HMS3244N06', 'HMS3244N10', 'HMS3244N14', 'HMS3744K11', 'Tykerb (TN) (Glaxo Smith Kline)', 'BCP01874', 'Tox21_112505', 'NSC800780', 'AKOS005145766', 'Tox21_112505_1', 'AC-1314', 'BCP9000837', 'BCP9000838', 'CCG-270133', 'DB01259', 'NSC-745750', 'NSC-800780', 'SB16918', 'NCGC00167507-02', 'NCGC00167507-03', 'NCGC00167507-04', 'NCGC00167507-09', 'AS-14065', 'BC164610', 'HY-50898', 'N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(5-((2-(methylsulfonyl)ethylamino)methyl)furan-2-yl)quinazolin-4-amine', 'N-(3-Chloro-4-{[(3-fluorophenyl)methyl]oxy}phenyl)-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furanyl]-4-quinazolinamine', 'AM20090641', 'L0360', 'NS00003012', 'SW199101-5', 'A25184', 'D08108', 'EN300-117254', 'AB01273965-01', 'AB01273965-02', 'AB01273965-03', 'AB01273965_04', 'AB01273965_05', 'Q420323', 'Q-101353', 'SR-05000001472-1', 'BRD-K19687926-001-01-7', 'BRD-K19687926-379-02-5', '1092929-10-6', 'GW-2016;N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine;4-[[3-Chloro-4-(3-fluorobenzyloxy)phenyl]amino]-6-[5-[[(2-methanesulfonylethyl)amino]methyl]furan-2-yl]quinazoline', 'N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl] quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluoro-benzyl)oxy]phenyl}-6-[5-({2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'Tyverb', '388082-78-8', 'FT-0659650', 'GW572016;GW-572016;GW 572016', 'N3-Chloro-4-(3-fluorophenyl)methoxyphenyl-6-5-(2-methylsulfonylethylamino)methyl-2-furylquinazolin-4-amine', '388082-77-7', 'Lapatinib (ditosylate)', 'Tykerb Ditosylate', 'Lapatinib (GW-572016) Ditosylate', 'N-(3-CHLORO-4-((3-FLUOROBENZYL)OXY)PHENYL)-6-(5-(((2-(METHYLSULFONYL)ETHYL)AMINO)METHYL)FURAN-2-YL)QUINAZOLIN-4-AMINE BIS(4-METHYLBENZENESULFONATE)', 'Lapatinib ditosylate anhydrous', '4WK72K94MC', '388082-77-7 (ditosylate)', 'bis(4-methylbenzene-1-sulfonic acid); N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine', '4-Quinazolinamine, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-, bis(4-methylbenzenesulfonate)', 'N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine ditosylate', 'SR-05000001472', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid', 'S1028', 'UNII-4WK72K94MC', 'GW 572016F', 'GW-572016 ditosylate', 'Lapatinib Ditosylate,Tykerb', 'SCHEMBL93590', 'quinazolin-4-amine ditosylate', 'C43H42ClFN4O10S3', 'Lapatinib ditosylate [WHO-DD]', 'CHEMBL1201183', 'DTXSID60959606', 'HMS3265I13', 'HMS3265I14', 'HMS3265J13', 'HMS3265J14', 'HMS3654E07', 'HY-50898A', 'MFCD09264195', 'AKOS015888607', 'AC-5247', 'CCG-264661', 'CS-0831', 'GS-3661', 'DB-119273', 'FT-0670728', 'LAPATINIB DITOLUENESULFONATE ANHYDROUS', 'SW199101-4', 'EC-000.2339', 'EN300-120365', 'GW 572016 ditosylate;GW-572016 ditosylate', 'LAPATINIB DITOLUENESULFONATE ANHYDROUS [MI]', 'SR-05000001472-2', 'SR-05000001472-5', 'Q27260601', 'Z1692482592', '4-Methylbenzene-1-sulfonic acid--N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine (2/1)', '4-QUINAZOLINAMINE, N-(3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)-6-(5-(((2-(METHYLSULFONYL)ETHYL)AMINO)METHYL)-2-FURANYL)-, 4-METHYLBENZENESULFONATE (1:2)', 'N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine bis(4-methylbenzenesulfona', 'N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(5-((2-(methylsulfonyl) ethylamino)methyl)furan-2-yl)quinazolin-4-amine ditosylate', 'N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(5-((2-(methylsulfonyl)ethylamino)methyl)furan-2-yl)quinazolin-4-amine ditosylate', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]', 'GW572016 (ditosylate); GW2016 (ditosylate)', 'Lapatinib', 'Lapatinib (ditosylate)', '388082-77-7']	580.134732	3.9976100000000026	positive	mcebio	pluskal_mce_1D3_F22_id
IMZMKUWMOSJXDT-UHFFFAOYSA-N	IMZMKUWMOSJXDT	O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1	O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1	cromolyn	"['cromolyn', 'Cromoglicic acid', '16110-51-3', 'Cromoglycic acid', 'Cromoglycate', 'Cromoglicate', 'Acidum cromoglicicum', 'Acido cromoglicico', 'Acide cromoglicique', ""5,5'-((2-Hydroxypropane-1,3-diyl)bis(oxy))bis(4-oxo-4H-chromene-2-carboxylic acid)"", 'Intal', 'Cromo-Comod', 'UNII-Y0TK0FS77W', 'Y0TK0FS77W', 'Aarane', 'CHEBI:59773', 'HSDB 3308', 'Acide cromoglicique [INN-French]', 'Acido cromoglicico [INN-Spanish]', 'Acidum cromoglicicum [INN-Latin]', '5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid', 'EINECS 240-279-8', '1,3-Bis(2-carboxychromon-5-yloxy)-2-hydroxypropane', 'DTXSID4022860', 'R03BC01', 'Aararre', 'Frenasma', 'Lomudal', 'Lomudas', 'Lomusol', 'Nalcrom', 'Nebulasma', 'Rynacrom', 'Nasmil', '1,3-Di(2-carboxy-4-oxochromen-5-yloxy)propan-2-ol', 'Cromo asma aerosol', 'Cromoglicic acid (INN)', 'Dinatrium cromoglicicum', ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo-"", 'CROMOGLICIC ACID [INN]', 'Acide cromoglicique (INN-French)', 'Acido cromoglicico (INN-Spanish)', 'Acidum cromoglicicum (INN-Latin)', ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-"", ""5,5'-((2-Hydroxypropane-1,3-diyl)bis(oxy))-bis(4-oxo-4H-chromene-2-carboxylic acid)"", ""5,5'-((2-HYDROXYTRIMETHYLENE)DIOXY)BIS(4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLATE)"", ""5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylic acid)"", 'FPL 670', ""4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 5,5'-((2-HYDROXY-1,3-PROPANEDIYL)BIS(OXY))BIS(4-OXO-)"", '5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid', '5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid', 'Sodium Chromoglycate', ""5,5'-(2-Hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid)"", 'NSC109500', 'NCGC00021142-02', 'Chromoglycate', 'Chromolyn', 'Cromoglicic acid [INN:BAN]', 'cromoglicic-acid', 'Acid, Cromoglicic', 'Acid, Cromoglycic', '5-(3-((2-Carboxy-4-oxo-4H-chromen-5-yl)oxy)-2-hydroxypropoxy)-4-oxo-4H-chromene-2-carboxylic acid', '5-(3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy)-4-oxo-4H-2-chromenecarboxylic acid', 'Cromo-Comod (TN)', 'Spectrum_000852', 'CROMOLYN [HSDB]', 'CROMOLYN [MI]', 'CROMOLYN [VANDF]', 'Cromolyn;Cromoglicic acid', 'Prestwick0_000812', 'Prestwick1_000812', 'Prestwick2_000812', 'Prestwick3_000812', 'Spectrum2_001137', 'Spectrum3_000367', 'Spectrum4_000302', 'Spectrum5_000791', 'SCHEMBL3865', 'Oprea1_077850', 'BSPBio_000703', 'BSPBio_002093', 'KBioGR_000884', 'KBioSS_001332', 'BIDD:GT0397', 'DivK1c_000857', 'SPBio_001033', 'SPBio_002624', 'BPBio1_000775', 'CHEMBL428880', 'DTXCID602860', 'GTPL7608', 'KBio1_000857', 'KBio2_001332', 'KBio2_003900', 'KBio2_006468', 'KBio3_001313', 'CROMOGLICIC ACID [WHO-DD]', 'NINDS_000857', 'HY-B1619', 'BDBM50440033', 'MFCD00864784', 'AKOS015961001', 'DB01003', ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxytrimethylene)dioxy)bis(4-oxo-"", 'IDI1_000857', 'ETHYLENEDIAMINEDI-L-(+)-TARTRATE', 'NCGC00021142-01', 'NCGC00159523-01', 'AC-12785', 'BS-51003', 'NCI60_000229', 'SBI-0051323.P003', 'CS-0013552', 'FT-0601561', 'NS00006731', '1,3-bis(2-carboxychromon-5-yloxy)propan-2-ol', 'C06928', 'D07753', 'E78436', '1,3-bis-(2-carboxychromon-5-yloxy)propan-2-ol', 'A922357', 'EN300-19766015', 'Q416427', 'J-009783', 'BRD-K20920669-304-06-7', ""4H-1-Benzopyran-2-carboxylic acid, 5, {5'-[(2-hydroxytrimethylene)dioxy]bis(4-oxo-,}"", ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo)-"", ""5,5'-(2-hydroxypropane-1,3-diyl)bis(oxy)bis(4-oxo-4H-chromene-2-carboxylic acid)"", '105878-73-7', ""4H-1-Benzopyran-2-carboxylic acid, {5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-,}"", '5-[3-(2-carboxy-4-oxo-chromen-5-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid', '15826-37-6', 'Cromolyn (sodium)', 'CROMOLYN SODIUM', 'Sodium cromoglycate', 'Disodium cromoglycate', 'sodium cromoglicate', 'Sodium cromolyn', 'Cromolyn sodium salt', 'Gastrocrom', 'Nasalcrom', 'Opticrom', 'Cromolyn disodium salt', 'Cromoptic', 'Crolom', 'Cromoglycate disodium', 'Natrii cromoglicas', 'Natrium cromoglicat', 'FPL-670', 'Chromolyn sodium', 'Cromoglicate Sodium', 'Astilyn', 'Disodium cromolyn', 'FPL.670', 'CHEBI:128458', 'Q2WXR1I0PK', 'Cromoglicic acid;Duracroman', 'Disodium Cromoglycate;FPL-670', 'DTXSID7044554', 'Dinatrium salz von 1,3-bis-(2-carboxychromon-5-yloxy)-2-hydroxypropan', ""Disodium 5,5'-((2-hydroxytrimethylene)bis(oxy))bis(4-oxo-4H-1-benzopyran-2-carboxylate)"", ""Disodium 5,5'-((2-hydroxytrimethylene)dioxy)bis(4-oxo-4H-1-benzopyran-2-carboxylate)"", 'NSC-109500', ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo-, disodium salt)"", 'Gastrofrenal', 'Lomuda', 'Intal nebulizer', 'CAS-15826-37-6', 'cromolyn sodium hydrate', 'disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate', 'DTXCID5024554', 'Cromolyn sodium [USAN]', 'cromolyn disodium', 'Inostral (Anti-asthmatic)', ""sodium 5,5'-(2-hydroxypropane-1,3-diyl)bis(oxy)bis(4-oxo-4H-chromene-2-carboxylate)"", 'Natrium cromoglicat [German]', 'CCRIS 3194', ""4H-1-Benzopyran-2-carboxylicacid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-, sodium salt (1:2)"", 'EINECS 239-926-7', 'UNII-Q2WXR1I0PK', 'Sodium cromoglicate [JAN]', 'NSC 109500', 'Cromolyn sodium [USAN:USP]', 'Cromlyn Sodio', 'Cromoglicinsaeure, dinatriumsalz', 'FPL670', 'Cromolina Sodica', 'Cromolyn Na', 'Cromolyne sodique', 'Methyl3-butynoate', ""disodium 5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)"", 'Gastrocrom (TN)', 'Prestwick_996', 'MFCD00057744', 'cromoglicato de sodio', 'Intal (TN)', 'Cromolyn sodium (USP)', 'CHEMBL74', ""5,5'-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis(4-oxo-4H-1-benzopyran-2-carboxylic Acid) Disodium Salt"", 'Epitope ID:122681', 'Dinatrium salz von 1,3-bis-(2-carboxychromon-5-yloxy)-2-hydroxypropan [German]', 'SCHEMBL7500', ""5,5'-((2-Hydroxytrimethylene)dioxy)bis(4-oxo-4H-1-benzopyran-2-carboxylic acid) disodium salt"", 'Cromoglycate,Cromoglycic acid', 'Sodium cromoglicate (JP17)', 'SPECTRUM1500210', 'CROMOLYN SODIUM [VANDF]', 'FPL 670 (Cromolyn) Disodium', 'DISODIUM CROMOLYN [INCI]', 'HMS502K19', 'CROMOLYN SODIUM [USP-RS]', 'HMS1570D05', 'HMS1920A18', 'HMS2089N09', 'HMS2091I06', 'HMS2097D05', 'HMS3714D05', 'BCP12933', 'CROMOLYN DISODIUM SALT [MI]', 'SODIUM CROMOGLICATE [MART.]', 'Tox21_110863', 'Tox21_302003', 'CCG-40261', 'CROMOGLICATE SODIUM [WHO-DD]', 's1911', 'SODIUM CROMOGLICATE [WHO-IP]', 'CROMOLYN SODIUM [ORANGE BOOK]', 'AKOS015895760', 'AKOS015913923', 'Tox21_110863_1', 'CROMOLYN SODIUM [USP MONOGRAPH]', 'KS-5299', 'NCGC00017083-01', 'NCGC00017083-02', 'NCGC00017083-03', 'NCGC00022858-08', 'NCGC00094633-01', 'NCGC00094633-02', 'NCGC00255950-01', ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxytrimethylene)dioxy)bis(4-oxo-, disodium salt"", 'AC-18734', 'NATRII CROMOGLICAS [WHO-IP LATIN]', 'SODIUM CROMOGLICATE [EP MONOGRAPH]', 'C2521', 'FT-0602030', 'D00526', 'A809913', 'J-009487', 'Q10261779', ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo-, disodium salt"", 'disodium 5-[3-(2-carboxylato-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylate', 'disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate', 'sodium 5-[3-(2-carboxy-4-oxo-chromen-5-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid;Sodium cromoylycate', 'Sodium salt of 5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid', 'Disodium Cromoglycate; FPL-670', 'cromolyn', 'Cromolyn (sodium)', '15826-37-6']"	468.069261	2.0232	both	mcebio	pluskal_mce_1D3_F22_id
PMMYEEVYMWASQN-DMTCNVIQSA-N	PMMYEEVYMWASQN	O=C(O)C1CC(O)CN1	O=C(O)[C@@H]1C[C@@H](O)CN1	L-Hydroxyproline	['L-Hydroxyproline', '51-35-4', 'trans-4-Hydroxy-L-proline', 'hydroxyproline', '(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid', 'L-4-hydroxyproline', 'trans-4-Hydroxyproline', 'Hypro', 'hydroxy-L-proline', '4-Hydroxy-L-proline', '4-hydroxyproline', 'trans-L-Hydroxyproline', 'H-Hyp-OH', 'L-Proline, 4-hydroxy-, (4R)-', '(4R)-4-hydroxy-L-proline', 'trans-Hydroxyproline', '4-Hydroxy-2-pyrrolidinecarboxylic acid', 'delta-Hydroxyproline', 'L-Proline, 4-hydroxy-, trans-', 'Proline, 4-hydroxy-, L-', 'Hydroxyproline (VAN)', 'L-Proline, 4-hydroxy-', 'Ls-Hydroxyproline', 'UNII-RMB44WO89X', 'RMB44WO89X', '(2S,4R)-4-hydroxyproline', '4-L-Hydroxyproline', 'Proline, 4-hydroxy- (VAN)', 'LUMISTOR', 'CHEBI:18095', '(2S,4R)-trans-4-hydroxyproline', 'L-threo-4-hydroxyproline', 'EINECS 200-091-9', 'NSC 46704', 'NSC-46704', 'Proline, 4-hydroxy-', 'CHEMBL352418', '618-28-0', 'Hyp', 'trans-L-4-hydroxyproline', 'DTXSID10883225', '(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid', 'NSC46704', 'trans-oxyproline', 'trans-hydroxy-L-proline', '(2S,4R)-rel-4-Hydroxypyrrolidine-2-carboxylic acid', 'L-Hydroxyprolin', 'trans-L-4-hydroxy-proline', 'MFCD00064320', 'L-Proline, 4-hydroxy-, trans- (9CI)', 'SMR000857104', 'trans-4-hydroxy-proline', 'CHEBI:18240', 'hydroxiproline', 'oxyproline', 'hydroxy-proline', 'L-Hydroxyproline;', 'H-trans-Hyp-OH', '6912-67-0', 'Hydroxyproline,(l)', 'L-Proline, trans-', 'NMH-Pro', '(4r)-hydroxyproline', '4(R)-hydroxyproline', '(2S,4R)-(-)-4-Hydroxy-2-Pyrrolidinecarboxylic Acid', '.delta.-Hydroxyproline', 'L-Hydroxyproline,(S)', 'L-4-transhydroxyproline', '4 HYDROXYPROLINE', 'trans-4-hydroxyL-proline', 'trans-4-D-Hydroxyproline', 'Trans4-hydroxy-L-proline', 'bmse000123', 'bmse000966', 'L-trans-4-hydroxy-proline', 'trans-4-hydroxy(L)proline', 'HYDROXYPROLINE [MI]', 'trans-4-hydroxyl-l-proline', 'SCHEMBL21185', 'HYDROXYPROLINE [INCI]', 'MLS001332463', 'MLS001332464', 'trans-4-hydroxy-(L)-proline', '(2S, 4R)-4-hydroxyproline', 'GTPL4704', '(2s,4r)-4-hydroxy-l-proline', 'HYDROXYPROLINE [WHO-DD]', '(2S, 4R)-4-hydroxy-proline', 'CHEBI:24741', 'PMMYEEVYMWASQN-DMTCNVIQSA-N', 'DTXCID001022774', 'BDBM50357233', 's5820', 'O Hui Wrinkle Science Wrinkle Repair', 'trans-4-Hydroxy-L-proline, >=99%', 'AKOS007930607', 'AC-2249', 'AM81829', 'CS-W008928', 'DB08847', 'PS-5807', 'Ohui Wrinkle Science Wrinkle Repair Eye', '(2S,4R)-2-carboxy-4-hydroxypyrrolidine', 'BP-10638', 'HY-40135', 'NCI60_004102', 'L-Hydroxyproline;trans-4-Hydroxy-L-Proline', 'NS00078838', 'EN300-53732', 'C01157', 'H-7290', 'M03214', 'P16433', 'trans-4-Hydroxy-L-proline, analytical standard', '(2S, 4R)-4-hydroxy-2-pyrrolidinecarboxylic acid', '(2S,4R)-4-hydroxy-pyrrolidine-2-carboxylic acid', '4-(R)-hydroxy-pyrrolidine-2-(S)-carboxylic acid', 'A905519', '(2S, 4R)-4-hydroxy-2-pyrrolidine-carboxylic acid', 'J-525022', '(2S,4R)-4-HYDROXYPYRROLIDINE-2-CARBOXYLICACID', 'Q27089020', 'trans-4-Hydroxy-L-proline, BioXtra, >=99.0% (NT)', 'F8889-8652', 'Z802856442', 'F05487BD-FA1D-4C80-83AD-3A91E2078031', 'trans-4-Hydroxy-L-proline, microbial, cell culture tested', 'trans-4-Hydroxy-L-proline, Vetec(TM) reagent grade, 99%', 'trans-4-Hydroxy-L-proline, BioReagent, suitable for cell culture, >=98.5%', 'Hydroxyproline, Pharmaceutical Secondary Standard; Certified Reference Material', 'h-l-hyp-oh', 'hydroxyproline, l-', 'ACT08225', 'L-Hydroxyproline', 'L-Hydroxyproline', '51-35-4']	131.058243	-1.2062	missing	mcebio	pluskal_mce_1D3_F22_id
VLPGAOXBMXGNGM-VWLOTQADSA-N	VLPGAOXBMXGNGM	COc1ccc(-c2csc(NC(=O)C(Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1	COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1	BC-DXI-843	['BC-DXI-843', '2421117-98-6', '(S)-3-(1H-Indol-3-yl)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-2-(4-methylphenylsulfonamido)propanamide', 'CHEMBL4558745', '(2S)-3-(1H-indol-3-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide', 'SCHEMBL22500281', 'BC-DXI-843?', 'EX-A4577', 'BDBM50514847', 'MFCD32693926', 'AKOS040759409', 'MS-30022', 'HY-136431', 'CS-0129400', 'D81626', '(2S)-3-(1H-indol-3-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methylbenzenesulfonamido)propanamide', 'BC-DXI-843', 'BC-DXI-843', '2421117-98-6']	546.139547	3.267830000000002	both	mcebio	pluskal_mce_1D3_F22_id
KTDYLXVLROCGRL-UHFFFAOYSA-N	KTDYLXVLROCGRL	CC(C)C(C(=O)O)N1C(=O)c2c(cncc2)C1=O	CC(C)C(C(=O)O)N1C(=O)c2c(cncc2)C1=O	TXNIP-IN-1	['TXNIP-IN-1', '1268955-50-5', '2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid', '2-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid', '2-(1,3-Dioxo-1h,2h,3h-pyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid', '2-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}-3-methylbutanoic acid', 'SCHEMBL21820612', 'AKOS006218149', 'SB45376', 'MS-23513', 'HY-115688', 'CS-0120857', 'EN300-717726', 'G13975', 'TXNIP-IN-1', 'TXNIP-IN-1', '1268955-50-5']	248.079707	0.6773800000000001	missing	mcebio	pluskal_mce_1D3_F22_id
GVJHHUAWPYXKBD-IEOSBIPESA-N	GVJHHUAWPYXKBD	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1O	Cc1c(C)c2c(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)c(C)c1O	VITAMIN E	"['VITAMIN E', 'alpha-Tocopherol', 'D-alpha-Tocopherol', '59-02-9', '5,7,8-Trimethyltocol', '(+)-alpha-Tocopherol', 'alpha Tocopherol', 'TOCOPHEROL', '2074-53-5', 'Phytogermine', 'Aquasol E', '(R,R,R)-alpha-Tocopherol', 'Syntopherol', 'Viteolin', 'Eprolin', 'Esorb', ""(2R,4'R,8'R)-alpha-Tocopherol"", 'Tocopherol alpha', 'dl-a-Tocopherol', 'alpha-Vitamin E', 'Profecundin', 'Denamone', 'Epsilan', 'Tokopharm', 'Vascuals', 'Viprimol', 'Etavit', 'alpha-Tokoferol', 'Evion', 'alpha-Tocopherol, D-', 'd-a-tocopherol', 'Eprolin S', 'Viterra E', 'E Prolin', 'E-Vimin', 'D-alpha tocopherol', 'Lan-E', 'Med-E', 'Tenox GT 1', 'Vi-E', 'Rhenogran Ronotec 50', 'a-Tocopherol', '(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL', 'Covitol F 1000', 'E 307 (tocopherol)', '(R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol', 'Vitamin Ea', 'a-D-Tocopherol', 'Tocopherol (R,S)', '(+)-a-Tocopherol', 'CCRIS 3588', 'CHEBI:18145', 'Vitamin-E', ""2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol"", 'HSDB 2556', 'EINECS 200-412-2', 'NSC 20812', '(+/-)-alpha-Tocopherol', '1406-18-4', 'Evitaminum', 'Waynecomycin', 'Almefrol', 'E307', 'Emipherol', 'Etamican', 'Vitayonon', 'Ilitia', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol', 'H4N855PNZ1', 'BPBio1_000362', '18920-62-2', 'Vitaplex E', 'DTXSID0026339', 'E 307', 'Spavit E', 'EC 200-412-2', 'ido-E', 'Endo E', 'N9PR3490H9', 'Vita E', 'Antisterility vitamin', 'a-Vitamin E', 'MFCD00072045', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-', 'rel-alpha-Vitamin E', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-rel-', 'DTXCID706339', 'RRR-alpha-tocopherol', 'Vitamin E alpha', 'CAS-59-02-9', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, (2R-(2R*(4R*,8R*)))-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]-', 'SMR000471844', 'VIV', 'alpha-Tocopherol acid', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', '(all-R)-alpha-Tocopherol', 'DTXSID8021355', 'Phytogermin', 'Palmvtee', 'alpha-Tocoferol', '(+-)-Med-E', 'UNII-N9PR3490H9', 'Vitamin Ealpha', 'NSC-20812', 'Alpha-tocopherols', '.ALPHA.-TOCOPHEROL, D-', 'Pheryl-E', 'DL--Tocopherol', 'Vita plus E', 'Acne C-Patch', 'rel--Vitamin E', '-Vitamin E', 'Vitamin e d-alpha', 'NCGC00016688-02', 'Vitamin E, liquid', 'Prestwick_653', 'EINECS 215-798-8', 'EINECS 218-197-9', '.alpha.-Vitamin E', 'Envirose 100', 'NSC 82623', 'COVIREL', 'RRR-alpha-tocopheryl', 'Vitamin E [USP]', '()-alpha-Tocopherol', 'delta-alpha-tocopherol', 'alpha-delta-Tocopherol', 'Tocopherol, d-alpha-', 'CONTROX VP', 'EPROLIN-S', 'Vitamin E (D-form)', 'TENOX GT', 'CHEMBL47', '(R,R,R)-a-Tocopherol', 'Prestwick3_000404', '(+)- alpha -Tocopherol', '(+)-.alpha.-Tocopherol', 'all-rac-alpha-Tocopherolum', 'bmse000600', 'R,r,r-.alpha.-tocopherol', 'alpha-TOCOPHEROL (II)', 'SCHEMBL3097', 'COVI-OX T 30P', 'DL-all-rac-alpha-Tocopherol', 'RIKKI N 70', 'UNII-H4N855PNZ1', 'BIDD:PXR0174', 'COVI-OX T 50', 'Vita-Jec Essential E-300', 'BSPBio_000328', 'E-MIX 40A', 'MLS001066396', 'MLS001335981', 'MLS001335982', 'BIDD:ER0562', 'INS NO.307A', 'T1539_SIGMA', 'DTXCID201355', 'INS-307A', '(+)-ALPHA-TOCOPHEROL-', 'ALPHA-TOCOPHEROL [HSDB]', ""(2R,4'R,8'R)-a-Tocopherol"", '.ALPHA.-TOCOPHEROL [MI]', 'ALPHA TOCOPHEROL (USP-RS)', '(+)--Tocopherol; D--Tocopherol', 'HMS2096A10', 'HMS2231G08', 'C29H50O2 (D-alpha-tocopherol)', 'D-ALPHA TOCOPHEROL [MART.]', 'HY-N0683', 'Tox21_110563', 'Tox21_113208', 'Tox21_202081', 'BDBM50458513', 'E-307A', 'LMPR02020001', 'MFCD00006848', 'AKOS004910417', 'CS-8161', 'DB00163', '(2R)-2-((4R,8R)-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethylchroman-6-ol', 'NCGC00142625-01', 'NCGC00142625-04', 'NCGC00142625-05', 'NCGC00142625-06', 'NCGC00142625-07', 'NCGC00142625-10', 'NCGC00142625-17', 'NCGC00259630-01', '(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol', '(2R*(4R*,8R*))-(1)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', 'ALPHA-TOCOPHEROL, UNSPECIFIED FORM', 'AS-13990', 'J24.260H', 'rel-(+)--Tocopherol; rel-D--Tocopherol', 'J203.513H', 'E-307', 'NS00069772', 'T2309', 'C02477', 'F82497', 'EN300-7417123', 'Q158348', 'Q-201932', 'W-107596', 'W-109164', 'Z2235811339', '07AA93F0-3339-4EEC-B50B-ADB70F657087', ""(2R,4'R,8'R)-2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol"", '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1- -benzopyran-6-ol', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1--benzopyran-6-ol', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol', '(R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-,  2R- 2R*(4R*,8R*)  -', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, (2R*(4R*,8R*))-(+-)-', 'rel-(2R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol', 'd-..-Tocopherol', '(+)--tocopherol', 'd-alpha, d-beta, d-gamma & d-delta tocopherols', 'α-Vitamin E', '(+)-α-Tocopherol; D-α-Tocopherol', 'VITAMIN E', 'α-Vitamin E', '59-02-9']"	430.381081	7.69660000000001	missing	mcebio	pluskal_mce_1D3_F22_id
ULXXDDBFHOBEHA-CWDCEQMOSA-N	ULXXDDBFHOBEHA	CN(C)CC=CC(=O)Nc1c(OC2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	Afatinib	['Afatinib', '439081-18-2', '850140-72-6', 'Tovok', 'BIBW2992', 'Tomtovok', 'BIBW 2992', 'BIBW-2992', 'Afatinib (BIBW2992)', '(S,E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'Afatinib, Free Base', 'afatinibum', 'BIBW2992 (Tovok)', 'Afatinib free base', '(E/Z)-Afatinib', 'NSC-750691', 'UNII-41UD74L59M', '(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'CHEBI:61390', '41UD74L59M', 'N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-Butenamide', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', 'CHEMBL1173655', 'DTXSID20893451', '850140-72-6 (free base)', 'NSC750691', '(2E)-N-(4-(3-chloro-4-fluoroanilino)-7-(((3S)-oxolan-3-yl)oxy)quinoxazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', '(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide', 'S1011', 'AFATINIB (MART.)', 'AFATINIB [MART.]', '(S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-, (2E)-', '(S,E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide.', '2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)-', 'Afatinib [USAN]', 'Afatinib [USAN:INN]', 'MFCD12407405', 'Afatinib- Bio-X', 'Afatinib E-Isomer', '(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((3S)-tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl)-amide', '(E)-4-Dimethylamino-but-2-enoic acid-[4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl]-amide', 'BIBW2992,Afatinib', 'Afatinib (USAN/INN)', 'AFATINIB [INN]', 'AFATINIB [MI]', 'AFATINIB [VANDF]', 'AFATINIB [WHO-DD]', 'MLS006010000', 'EX-A065A', 'GTPL5667', 'CHEBI:94698', 'EX-A065', 'L01XE13', 'ULXXDDBFHOBEHA-CWDCEQMOSA-N', 'BCPP000338', 'DTXCID301323466', 'BCP01779', 'BDBM50322823', 'HY-10261B', 'NSC799327', 'Afatinib(cis-trans isomerismtautomers)', 'AKOS015850681', 'AKOS015904219', 'AKOS025149636', 'BCP9000407', 'CCG-264776', 'DB08916', 'EX-8656', 'NSC-799327', 'NCGC00185000-01', '(2e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3s)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-2-butenamide', '(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide', '2-butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)- 6-quinazolinyl)-4-(dimethylamino)-, (2E)-', 'AC-26079', 'AC-27018', 'AM808098', 'AS-80916', 'BA164141', 'DS-14172', 'SMR004701084', 'CS-0020030', 'NS00077621', 'SW219248-1', 'A15572', 'D09724', 'AB01565886_02', 'EN300-6487482', 'EN300-19625328', 'SR-01000941576', 'J-500781', 'J-502300', 'Q4688818', 'SR-01000941576-1', 'BRD-K66175015-001-01-7', 'Z2568727518', '(E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6yl)-amide', '(R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', 'C24H25ClFN5O3', 'BIBW2992 - Afatinib', '(2E)-N-[4-(3-Chloro-4-fluoroanilino)-7-[[(3S)-oxolane-3-yl]oxy]quinazoline-6-yl]-4-(dimethylamino)-2-buteneamide', 'Afatinib', 'Afatinib', '850140-72-6']	485.162996	2.357240000000001	both	mcebio	pluskal_mce_1D3_F22_id
LQBVNQSMGBZMKD-UHFFFAOYSA-N	LQBVNQSMGBZMKD	CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1	CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1	Venetoclax	"['Venetoclax', '1257044-40-8', 'ABT-199', 'Venclexta', 'GDC-0199', 'ABT199', 'ABT 199', 'venclyxto', 'RG7601', 'UNII-N54AIC43PW', 'GDC 0199', 'RG-7601', 'Venetoclax (ABT199)', 'N54AIC43PW', 'Venetoclax; Abt-199', '4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide', 'Venetoclax (ABT-199)', 'ABT-199 (GDC-0199)', 'CHEBI:133021', 'DTXSID30154863', '4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-((tetrahydro-2H-pyran-4-ylmethyl)amino)phenyl)sulfonyl)-2-(1H-pyrrolo(2,3-b)pyridin-5-yloxy)benzamide', 'benzamide, 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-n-((3-nitro-4-(((tetrahydro-2h-pyran-4-yl)methyl)amino)phenyl)sulfonyl)-2-(1h-pyrrolo(2,3-b)pyridin-5-yloxy)-', '2-(1H-Pyrrolo[2,3-b]pyridin-5-yloxy)-4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(3-nitro-4-((tetrahydro-2H-pyran-4-yl)methy', '4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-({3-nitro-4-[(oxan-4-ylmethyl)amino]benzene}sulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide', 'BDBM189459', ""2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)sulfonyl)benzamide"", '4-(4-((2-(4-CHLOROPHENYL)-4,4-DIMETHYLCYCLOHEX-1-EN-1-YL)METHYL)PIPERAZIN-1-YL)-N-((3-NITRO-4-((TETRAHYDRO-2HPYRAN-4-YLMETHYL) AMINO)PHENYL)SULFONYL)-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE', '4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-n-({3-nitro-4-[(tetrahydro-2h-pyran-4-ylmethyl)amino]phenyl}sulfonyl)-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide', ""4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide"", 'Benzamide, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-', 'Venetoclax [USAN:INN]', 'venetoclaxum', 'Venclexta (TN)', ""4-(4-((4'-chloro-5,5-dimethyl(3,4,5,6-tetrahydro(1,1'-biphenyl))-2-yl)methyl)piperazin-1-yl)-N-(3-nitro-4-(((oxan-4-yl)methyl)amino)benzene-1-sulfonyl)-2-((1H-pyrrolo(2,3-b)pyridin-5-yl)oxy)benzamide"", 'VENETOCLAX [MI]', 'Venetoclax(ABT-199)', 'VENETOCLAX [INN]', 'VENETOCLAX [JAN]', 'VENETOCLAX [USAN]', 'ABT 199 (Venetoclax)', 'Venetoclax(ABT-199)?', 'VENETOCLAX [WHO-DD]', 'MLS006010298', 'SCHEMBL523816', 'Venetoclax (JAN/USAN/INN)', 'AMY343', 'GTPL8318', 'CHEMBL3137309', 'DTXCID0077354', 'SCHEMBL19236295', 'VENETOCLAX [ORANGE BOOK]', 'BDBM60828', 'EX-A168', 'L01XX52', 'HMS3653J06', 'HMS3745E07', 'ABT-0199', 'BCP06811', 'ABT 199 (>99%)(Venetoclax)', 'BDBM50162774', 'MFCD23160052', 'NSC766270', 'AKOS025289539', 'CCG-270543', 'CS-1155', 'DB11581', 'KS-1470', 'NSC-766270', 'SB16499', 'NCGC00345789-01', 'NCGC00345789-05', 'NCGC00345789-10', 'NCGC00345789-11', 'AC-28754', 'HY-15531', 'SMR004701366', 'NS00073446', 'S8048', 'SW219672-1', 'D10679', 'US9174982, 5', 'EN300-7399830', 'A850921', 'US9174982, 369', 'J-005269', 'Q23671272', 'Z2037279542', ')methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide', '4-(4-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-(((oxan-4-yl)methyl)amino)phenyl)sulfonyl)-2-((1H-pyrrolo(2,3-b)pyridin-5-yl)oxy)benzamide', '4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzenesulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide', '4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide', '4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(tetrahydropyran-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide', ""4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl"", ""4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl)methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide"", 'ABT-199; 2-(1H-Pyrrolo[2,3-b]pyridin-5-yloxy)-4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(3-nitro-4-((tetrahydro-2H-pyran-4-yl)methy', '4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-benzamide', 'DA-35360', 'FT-0699586', 'J3.516.625D', 'ABT-199; GDC-0199', 'Venetoclax', 'Venetoclax', '1257044-40-8']"	867.318096	5.947400000000006	both	mcebio	pluskal_mce_1D3_F22_id
FSLXBWOKEGSUPS-UHFFFAOYSA-N	FSLXBWOKEGSUPS	Cc1c(C#Cc2cn3nccc3nc2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	Cc1c(C#Cc2cn3nccc3nc2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	GZD856	['GZD856', '1257628-64-0', '4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide', 'CHEMBL4794765', 'CID 51037822', 'SCHEMBL3432243', 'FSLXBWOKEGSUPS-UHFFFAOYSA-N', 'BDBM50555129', 'AKOS040733345', 'HY-101489', 'CS-0021544', 'GZD856 (formic)', 'GZD856 formic', 'HY-101489A', 'MS-30398', 'CS-0146653', '2804039-78-7', 'GZD856', 'GZD856 (formic)', None]	532.219844	3.532940000000002	both	mcebio	pluskal_mce_1D3_F23_id
JXLYSJRDGCGARV-CFWMRBGOSA-N	JXLYSJRDGCGARV	CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3c(OC)cc4c(c3)C35CCN6CC=CC(CC)(C(OC(C)=O)C(O)(C(=O)OC)C3N4C)C65)C2)C1	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C)[C@H]65)C2)C1	vinblastine	"['vinblastine', 'Vinblastin', 'Vincaleucoblastin', '865-21-4', 'Vincaleukoblastine', 'Vinblastina', 'Vincoblastine', 'Rozevin', 'Nincaluicolflastine', 'Vinblastinum', 'VR-8', 'Vinblastinum [INN-Latin]', 'Velban', 'CCRIS 9002', 'HSDB 3263', 'NCI-C04842', 'UNII-5V9KLZ54CY', 'EINECS 212-734-0', '5V9KLZ54CY', 'NSC 47842', 'NDC 0002-1452-01', 'NSC-47842', ""(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE"", 'CHEMBL159', 'NSC 49842', '(3aR-(3aalpha,4beta,5beta,5abeta,9(3R*,5S*,7R*,9S*),10bR*,13aalpha))-methyl 4-(acetyloxy)-3a-ethyl-9-(5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino(5,4-b)indol-9-yl)-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-1H-indolizino(8,1-cd)carbazole-5-carboxylate', '1H-Indolizino(8,1-cd)carbazole-5-carboxylic acid, 4-(acetyloxy)-3a-ethyl-9-(5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino(5,4-b)indol-9-yl)-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-, methyl ester, (3aR-(3aalpha,4beta,5beta,5abeta,9(3R*,5S*,7R*,9S*),10bR*,13aalpha))-', 'Vinblastina [DCIT]', 'Vinblastinum (INN-Latin)', 'Vinblastine [INN:BAN]', 'methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate', 'VLB', 'VINBLASTINE [INN]', 'DTXSID8021430', 'cid_5388983', '[3H]-Vinblastine', '1z2b', 'VINBLASTINE [MI]', 'VINBLASTINE [HSDB]', 'VINBLASTINE [VANDF]', 'SCHEMBL3628', 'BIDD:PXR0201', 'BSPBio_001228', 'VINBLASTINE [WHO-DD]', 'DTXCID801430', 'GTPL6851', 'L01CA01', 'JXLYSJRDGCGARV-CFWMRBGOSA-N', '132142-72-4', 'methyl (3aR,3a1R,4R,5S,5aR,10bR)-4-acetoxy-3a-ethyl-9-((5S,7R,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methano[1]azacycloundecino[5,4-b]indol-9-yl)-5-hydroxy-8-methoxy-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate', 'BDBM50012278', 'NSC816570', 'AKOS015965500', 'CS-1336', 'DB00570', 'NSC-816570', 'NCGC00022585-04', 'NCGC00022585-05', 'NCGC00485975-02', 'AC-24191', 'AS-15821', 'HY-17418', 'EN300-19874057', 'VINDESINE SULFATE IMPURITY B [EP IMPURITY]', 'VINCRISTINE SULFATE IMPURITY H [EP IMPURITY]', 'BRD-K01188359-001-02-0', 'BRD-K01188359-065-02-5', ""(2alpha,2'beta,3alpha,5beta,19beta)-vincaleukoblastine"", ""(2ALPHA,2''''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE"", '(3AR-(3AALPHA,4BETA,5BETA,5ABETA,9(3R*,5S*,7R*,9S*),10BR*,13AALPHA))-METHYL 4-(ACETYLOXY)-3A-ETHYL-9-(5-ETHYL-1,4,5,6,7,8,9,10-OCTAHYDRO-5-HYDROXY-9- (METHOXYCARBONYL)-2H-3,7-METHANOAZACYCLOUNDECINO(5,4-B)INDOL-9-YL)- 3A,4,5,5A,6,11,12,13A-OCTAHYDRO-5-HYDROXY-8-METHOXY-6-METHYL-1H-INDOLIZINO (8,1-CD)CARBAZOLE-5-CARBOXYLATE', 'methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate', 'VBL', 'Velbe', ""2'-Epivinblastine"", ""(2'R)-Vincaleukoblastine"", '72401-36-6', '143-67-9', 'Vinblastine (sulfate)', 'Vinblastine sulfate', 'Velsar', 'EXAL', 'VLB monosulfate', 'Alkaban-aq', '29060-LE', 'Vinblastine sulphate', 'vincaleukoblastine,sulfate(1:1)', 'NSC-49842', 'MLS000863275', 'Vincaleukoblastine, sulfate (1:1) (salt)', 'N00W22YO2B', 'Belvan, VLB', '29060LE', 'SMR000058844', 'Vincaleucoblastine sulfate', 'DSSTox_CID_27831', 'DSSTox_RID_82594', 'DSSTox_GSID_47853', 'Uniblastin', 'Rozevin sulfate', '29060 LE', 'CAS-18556-44-0', 'Vincaleukoblastine, sulfate', 'UNII-N00W22YO2B', 'CCRIS 2584', 'vinblastinesulfate', 'Vinblastini sulfas', 'CHEMBL378544', 'NCGC00095285-01', 'EINECS 205-606-0', 'Vinblastine sulfate [USAN:USP:JAN]', 'Opera_ID_960', 'AI3-52943', 'NCGC00181127-01', 'SCHEMBL3549', 'MLS000069550', 'MLS002153253', 'MLS002207069', 'VINBLASTINE SULFATE [MI]', 'VINBLASTINE SULFATE [JAN]', 'DTXSID601017133', 'HMS2235E07', 'HMS3403N09', 'VINBLASTINE SULFATE [IARC]', 'VINBLASTINE SULFATE [USAN]', 'VINBLASTINE SULFATE [VANDF]', 'VINBLASTINE SULFATE [MART.]', 'Tox21_111498', 'Tox21_112735', 'AC-821', 'VINBLASTINE SULFATE [USP-RS]', 'VINBLASTINE SULFATE [WHO-DD]', 'VINBLASTINE SULFATE [WHO-IP]', 'AKOS015960580', 'Tox21_111498_1', 'Tox21_112735_1', 'CS-1365', 'NCGC00263548-01', 'NCGC00344583-01', 'VINBLASTINE SULFATE [ORANGE BOOK]', 'HY-13780', 'VINBLASTINE SULFATE [EP MONOGRAPH]', 'VINBLASTINI SULFAS [WHO-IP LATIN]', 'VINBLASTINE SULFATE [USP MONOGRAPH]', 'EN300-1268144', 'SR-01000000155', 'Vinblastine sulfate salt, powder, >=96% (HPLC)', 'SR-01000000155-7', 'Q27077057', 'Z3014322079', 'Vinblastine sulfate, European Pharmacopoeia (EP) Reference Standard', 'Vinblastine sulfate, United States Pharmacopeia (USP) Reference Standard', 'methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0?,??.0?,??]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0?,?.0?,?.0??,??]nonadeca-2(7),3,5,13-tetraene-10-carboxylate; sulfuric acid', 'methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate; sulfuric acid', 'methyl (3aR,3a1R,4R,5S,5aR,10bR)-4-acetoxy-3a-ethyl-9-((5S,7R,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methano[1]azacycloundecino[5,4-b]indol-9-yl)-5-hydroxy-8-methoxy-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate sulfate', 'Vincaleukoblastine sulfate salt', 'vinblastine', 'Vinblastine (sulfate)', '143-67-9']"	810.420379	2.500620000000003	missing	mcebio	pluskal_mce_1D3_F23_id
ZKHFYORNAYYOTM-UHFFFAOYSA-N	ZKHFYORNAYYOTM	O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1	O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1	tpi-1	"['tpi-1', '79756-69-7', '2-(2,5-dichlorophenyl)cyclohexa-2,5-diene-1,4-dione', ""2',5'-Dichloro-[1,1'-biphenyl]-2,5-dione"", '2,5-Cyclohexadiene-1,4-dione, 2-(2,5-dichlorophenyl)-', '2-(2,5-dichlorophenyl)-2,5-cyclohexadiene-1,4-dione', 'CBMicro_042121', '2-(2,5-Dichlorophenyl)-1,4-benzoquinone', 'TPI 1', 'SCHEMBL8678070', 'Tyrosine Phosphatase Inhibitor 1', 'DTXSID20359168', 'BCP28977', 'MFCD00448731', 'NSC731240', 'STK338097', 'AKOS002286263', 'CS-6450', 'NSC-731240', 'BS-17554', 'BIM-0041949.P001', 'HY-100463', '2-(2,5-Dichlorophenyl)-[1,4]benzoquinone', 'S6570', 'C76549', 'TPI 1; TPI1; Tyrosine Phosphatase Inhibitor 1', 'A923443', '(2-(2,5-dichlorophenyl)-2,5-cyclohexadiene-1,4-dione)', 'TPI1', 'tpi-1', 'TPI-1', '79756-69-7']"	251.974485	3.0300900000000013	negative	mcebio	pluskal_mce_1D3_F23_id
VSJGJMKGNMDJCI-ZASXJUAOSA-N	VSJGJMKGNMDJCI	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCC21	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21	Sweroside	['Sweroside', '14215-86-2', '(-)-Sweroside', 'UNII-I3YG76417O', 'CHEBI:80907', 'I3YG76417O', 'DTXSID70161955', 'MFCD09954487', '(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one', '1,9-trans-9,5-cis-sweroside', 'SCHEMBL307117', 'CHEMBL456137', 'MEGxp0_000813', 'DTXCID4084446', 'ACon0_001457', 'ACon1_000233', 'VSJGJMKGNMDJCI-ZASXJUAOSA-N', '1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-, (4AS-(4A.ALPHA.,5.BETA.,6.ALPHA.))-', 'HY-N0806', 'BDBM50279544', 's9072', 'AKOS015960475', 'Sweroside, >=95% (LC/MS-ELSD)', 'CCG-268134', 'NCGC00180755-01', 'NCGC00180755-03', 'AC-11215', 'AC-35080', 'AS-56077', 'CS-0009811', 'NS00094766', 'W0022', 'C17071', 'Q-100156', 'BRD-K31299876-001-01-5', 'Q27151406', '1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-, (4AS,5R,6S)-', '1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(beta-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-, (4AS,5R,6S)-', '1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-', 'InChI=1/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1', 'Sweroside', 'Sweroside', '14215-86-2']	358.126382	-1.5915999999999988	both	mcebio	pluskal_mce_1D3_F23_id
HQLLRHCTVDVUJB-OBHOOXMTSA-N	HQLLRHCTVDVUJB	CC1CC2OC(=O)C3(C)CCCC(C)(C23)C1(O)CCc1cocc1	C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCc1cocc1	Marrubiin	['Marrubiin', '465-92-9', 'CHEBI:6696', 'AP086P88M4', 'NSC-36693', '2H-Naphtho[1,8-bc]furan-2-one,6-[2-(3-furanyl)ethyl]decahydro-6-hydroxy-2a,5a,7-trimethyl-,(2aS,5aS,6R,7R,8aR,8bR)-', '(1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one', 'Marrubium bitter', 'MLS000738128', 'NSC36693', 'UNII-AP086P88M4', 'NSC 36693', 'MARRUBIIN [MI]', 'SCHEMBL2784576', 'CHEMBL1999372', 'DTXSID50963595', 'HY-N6995', 'MFCD08461003', 'AKOS040760545', 'XM36381', 'MS-25009', 'CS-0101468', 'NS00093865', 'C09128', 'G13500', 'Q11770828', '8.beta.H-Labda-13(16), 15,16-epoxy-6.beta.,9-dihydroxy-, .gamma.-lactone', '(2AS,5AS,6R,7R,8AR,8BR)-6-(2-(3-FURANYL)ETHYL)DECAHYDRO-6-HYDROXY-2A,5A,7-TRIMETHYL-2H-NAPHTHO(1,8-BC)FURAN-2-ONE', '2H-Naphtho(1,8-bc)furan-2-one, 6-(2-(3-furanyl)ethyl)decahydro-6-hydroxy-2a,5a,7-trimethyl-, (2aS-(2aalpha,5abeta,6alpha,7alpha,8aalpha,8balpha))-', '2H-Naphtho[1, 6-[2-(3-furanyl)ethyl]decahydro-6-hydroxy-2a,5a,7-trimethyl-, [2aS-(2a.alpha.,5a.beta.,6.alpha.,7.alpha.,8a.alpha.,8b.alpha.)]-', 'MARRUBIN', 'J3.534.022J', 'Marrubiin', 'Marrubiin', '465-92-9']	332.198759	3.666490000000002	missing	mcebio	pluskal_mce_1D3_F23_id
JAYAGJDXJIDEKI-PTGWOZRBSA-N	JAYAGJDXJIDEKI	CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O	CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	lanatoside C	['lanatoside C', '17575-22-3', 'Isolanid', 'Cedilanid', 'Celadigal', 'Cetosanol', 'Isolanide', 'Lanimerck', 'Allocor', 'Ceglunate', 'Lanatigen C', 'Lanatosid C', 'Digilanogen C', 'Celanid', '5RR3JFZ771', 'Lanocide-C', 'DTXSID7023198', 'Desacetyllanatoside', 'NSC-7533', 'MFCD00869432', 'NSC-119991', 'Card-20(22)-enolide, 3-[(O-beta-D-glucopyranosyl-(1-->4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3beta,5beta,12beta)-', 'Celanidum', 'Lanatosidum C', 'Lanatosido C', 'Digilanid C', 'LANATOSIDE-C', 'Lanatosid C [German]', 'Lanatosidum C [INN-Latin]', 'UNII-5RR3JFZ771', 'Lanatosido C [INN-Spanish]', 'NCGC00094932-01', 'EINECS 241-546-1', 'Digilanogen C (TN)', 'Lanatoside c jp 17', 'NSC 119991', 'Lanatoside C [INN:BAN:DCF:JAN:NF]', 'Lanatoside C, >=95%', 'LANATOSIDE C [MI]', 'Lanatoside C (JAN/INN)', 'LANATOSIDE C [INN]', 'LANATOSIDE C [JAN]', 'SCHEMBL44110', 'LANATOSIDE C [MART.]', 'LANATOSIDE C [WHO-DD]', 'CHEMBL506569', 'DTXCID403198', 'JAYAGJDXJIDEKI-PTGWOZRBSA-N', 'BDBM430643', 'HMS3714C13', 'HY-B1030', 'LANATOSIDE C JP 17 [JAN]', 'Tox21_111361', 's5554', 'AKOS030526106', 'CCG-220656', 'CS-4548', 'DB13467', 'DIGOXIN IMPURITY H [EP IMPURITY]', 'AS-35298', 'NS00025765', 'D01972', 'J-011131', 'Q6482953', 'Z2681892181', 'Glycoside obtained from the leaves of Digitalis lanata Ehrh', '(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide', '3-((O beta-D-Glucopyranosyl-(1-4)-O-3beta-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12beta,14-dihydroxy-5beta-card-20(22)-enolide', '3.BETA.-((.BETA.-D-GLUCOPYRANOSYL-(1->4)-3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12.BETA.,14-DIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE', 'Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-', 'Digilanide C', 'lanatoside C', 'Lanatoside C', '17575-22-3']	984.492995	0.6131000000000075	both	mcebio	pluskal_mce_1D3_F23_id
ZYVXHFWBYUDDBM-UHFFFAOYSA-N	ZYVXHFWBYUDDBM	CNC(=O)c1cnccc1	CNC(=O)c1cnccc1	N-Methylnicotinamide	"['N-Methylnicotinamide', '114-33-0', 'N-methylpyridine-3-carboxamide', '3-Pyridinecarboxamide, N-methyl-', 'Nicotinic acid methylamide', '3-(Methylcarbamoyl)pyridine', 'Nicotinyl Methylamide', 'N-Methyl-3-pyridinecarboxamide', ""N'-Methylnicotinamide"", '3-(N-Methylcarbamoyl)pyridine', 'Nicotinamide, N-methyl-', 'N-Methyl nicotineamide', 'X3I82S5L8I', 'CHEBI:64399', 'MFCD00006384', 'NSC-66521', 'N-methyl nicotinamide', 'N-Methyl-nicotinamide', 'UNII-X3I82S5L8I', 'EINECS 204-046-4', 'NSC 66521', 'SR 4415', 'N -Methyl nicotineamide', 'CHEMBL11978', 'SCHEMBL129458', 'DTXSID00870467', 'BCP32521', 'NSC66521', 'BDBM50420177', 's3321', 'AKOS008932855', 'DB08840', 'SR-4415', 'AS-17704', 'SY051684', 'DB-041212', 'HY-124124', 'CS-0084271', 'M0374', 'NS00014894', 'D82023', 'Q744041', 'J-640111', 'J-800112', 'Nicotinyl Methylamide;Nicotinic acid methylamide;N-Methyl-3-pyridinecarboxamide', 'PJH', 'FT-0631653', 'N-Methylnicotinamide', 'N-Methylnicotinamide', '114-33-0']"	136.063663	0.3864899999999998	positive	mcebio	pluskal_mce_1D3_F23_id
BSMXWXBEJYOUAH-UHFFFAOYSA-N	BSMXWXBEJYOUAH	CCN(CC)CCNC(=O)c1ncc(Br)cc1	CCN(CC)CCNC(=O)c1ncc(Br)cc1	5-bromo-N-(2-(diethylamino)ethyl)picolinamide	['5-bromo-N-(2-(diethylamino)ethyl)picolinamide', '1285446-04-9', 'Melanin probe-2', '5-bromo-N-[2-(diethylamino)ethyl]pyridine-2-carboxamide', 'SCHEMBL16393962', 'MFCD18046022', 'AKOS012250444', 'BS-46095', 'HY-136405', 'CS-0129185', 'D81677', '5-bromo-N-(2-(diethylamino)ethyl)picolinamide', 'Melanin probe-2', '1285446-04-9']	299.063324	1.86099	positive	mcebio	pluskal_mce_1D3_F23_id
MPIHOJMBMIMKAJ-KMKOMSMNSA-N	MPIHOJMBMIMKAJ	O=C1Nc2c(cc(Cl)cc2)C1=Cc1cc(Br)c(O)c(Br)c1	O=C1Nc2c(cc(Cl)cc2)/C1=C/c1cc(Br)c(O)c(Br)c1	220904-99-4	['220904-99-4', 'Raf inhibitor 2', '5-Chloro-3-(3,5-dibromo-4-hydroxybenzylidene)indolin-2-one', 'CID-25014542', 'CHEMBL2206014', '(3Z)-5-chloro-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one', 'SCHEMBL1395352', 'BCP16858', 'VIA90499', 'BDBM50026589', 'MFCD30186083', 'AKOS027439954', 'BS-51175', 'HY-109574', 'CS-0032025', 'N11437', 'CID25014542', 'CID 25014542', '220904-99-4', 'Raf inhibitor 2', '220904-99-4']	426.86103	4.110860000000001	negative	mcebio	pluskal_mce_1D3_F23_id
AEDDIBAIWPIIBD-ZJKJAXBQSA-N	AEDDIBAIWPIIBD	O=c1c2cc(O)c(O)cc2oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=c1c2cc(O)c(O)cc2oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2	Mangiferin	['Mangiferin', '4773-96-0', 'Chinonin', 'Alpizarin', 'Hedysarid', 'Aphloiol', 'Chinomin', 'Alpizarine', 'Shamimin', 'UNII-1M84LD0UMD', '1M84LD0UMD', 'CHEBI:6682', '2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one', 'Mangiferin Mangifera indica', 'NSC 248870', '(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol', '1,3,6,7-Tetrahydroxy-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one', '9H-Xanthen-9-one, 2-b-D-glucopyranosyl-1,3,6,7-tetrahydroxy-', 'DTXSID60197263', '9H-Xanthen-9-one, 2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-', 'MFCD00075656', 'NSC-248870', '9H-Xanthen-9-one, 2-.beta.-D-glucopyranosyl-1,3,6,7-tetrahydroxy-', 'MANGIFERIN (USP-RS)', 'MANGIFERIN [USP-RS]', 'Chedisaride', 'Euxanthogen', 'Hedysaride', 'Mannipherin', 'Chinoinin', 'Chinomine', '1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one', '9H-Xanthen-9-one, 2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy- (9CI)', 'cid_5358385', 'Mangiferol', 'NSC248870', 'Mangiferin,(S)', 'Xanthone-c-glucoside', '1,3,6,7-tetrahydroxyxanthone C2-beta-D-glucoside', 'MANGIFERIN [INCI]', '1,3,6,7-Tetrahydroxyxanthone-C2-b-D-glucoside', 'MANGIFERIN [WHO-DD]', 'SCHEMBL556844', 'Mangiferin, analytical standard', 'CHEMBL464825', 'BCBcMAP01_000240', 'DTXCID70119754', 'HY-N0290', 'BDBM50248691', 's3808', 'STL564509', 'AKOS015896788', 'CCG-268909', 'CS-4663', 'SMP1_000290', 'AC-34484', 'AS-15337', '1ST158066', 'M2886', 'NS00074224', 'Q-100508', 'Q1074417', 'c2-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone', 'Mangiferin, European Pharmacopoeia (EP) Reference Standard', '1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one', 'HZI', 'Mangiferin', 'Mangiferin', '4773-96-0']	422.084911	-2.5778	both	mcebio	pluskal_mce_1D3_F23_id
OZOMQRBLCMDCEG-UHFFFAOYSA-N	OZOMQRBLCMDCEG	O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	dantrolene	['dantrolene', '7261-97-4', 'CHEBI:4317', 'DTXSID7022881', '1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione', 'Spectrum_001537', 'Prestwick0_000291', 'Prestwick1_000291', 'Spectrum2_001180', 'Spectrum3_001567', 'Spectrum4_000163', 'CBiol_001748', 'SCHEMBL56848', 'KBioGR_000025', 'KBioGR_000645', 'KBioSS_000025', 'KBioSS_002017', 'DivK1c_000898', 'SPBio_001199', 'SPBio_002441', 'CHEMBL1741132', 'KBio1_000898', 'KBio2_000025', 'KBio2_002017', 'KBio2_002593', 'KBio2_004585', 'KBio2_005161', 'KBio2_007153', 'KBio3_000049', 'KBio3_000050', 'KBio3_002574', 'NINDS_000898', 'Bio1_000034', 'Bio1_000523', 'Bio1_001012', 'Bio2_000025', 'Bio2_000505', 'Dantrolenum; Dantrium; Dantrolenum', 'HMS3745A21', 'BCP33078', 'NS00006625', '1-[5-(p-nitrophenyl)-furfurylidene]amino hydantoin', '1-{[5-(4-nitrophenyl)-2-furyl]methylideneamino} imidazolidine-2,4-dione', 'Dantroleno', 'Dantrolenum', 'FT-0603135', 'FT-0665467', '24868-20-0', 'Dantrolene (sodium hemiheptahydrate)', 'DTXSID401017218', 'DB-046562', 'FT-0603133', 'Sodium 3-({[5-(4-nitrophenyl)-2-furanyl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide hydrate (2:2:7)', 'Dantrolene sodium hydrate', 'dantrolene', 'Dantrolene (sodium hemiheptahydrate)', '24868-20-0']	314.065119	0.9251599999999998	negative	mcebio	pluskal_mce_1D3_F24_id
ODKNJVUHOIMIIZ-RRKCRQDMSA-N	ODKNJVUHOIMIIZ	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	floxuridine	"['floxuridine', '50-91-9', '5-Fluorodeoxyuridine', ""2'-Deoxy-5-fluorouridine"", 'Fluorodeoxyuridine', 'FUDR', 'Deoxyfluorouridine', 'Floxuridin', 'FdUrd', ""5-Fluoro-2'-deoxyuridine"", 'Fluoruridine deoxyribose', '5FdU', 'Floxiridina', 'Floxuridinum', '5-Fluoro-2-desoxyuridine', ""5-Fluorouracil 2'-deoxyriboside"", '5-fluoro-1-((2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1h,3h)-dione', '5 Fluorodeoxyuridine', 'FDUR', ""beta-5-Fluoro-2'-deoxyuridine"", '5-Fluoro-2-deoxyuridine', 'Floxuridinum [INN-Latin]', '5-FdUrd', '1-(2-Deoxy-beta-D-ribofuranosyl)-5-fluorouracil', 'Floxiridina [INN-Spanish]', ""Uridine, 2'-deoxy-5-fluoro-"", '5-Fluorouracil deoxyriboside', 'NSC-27640', ""1beta-D-2'-Deoxyribofuranosyl-5-flurouracil"", ""1-beta-D-2'-Deoxyribofuranosyl-5-flurouracil"", '5-FUDR', 'floxidine', 'NSC 27640', 'CHEBI:60761', 'HSDB 3227', 'EINECS 200-072-5', ""Uridine, 2'-deoxy-5-fluoro"", 'UNII-039LU44I5M', 'BRN 0090221', 'DTXSID3023057', 'AI3-50691', '039LU44I5M', 'MFCD00006530', '5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'CHEMBL917', 'Floxuridine [USAN:USP:INN]', 'MLS000069439', ""Uridine, 2'-deoxy-5'-fluoro-"", 'DTXCID603057', ""5-Fluoro-2'-deoxy-beta-uridine"", '5-24-06-00291 (Beilstein Handbook Reference)', 'NSC27640', 'Ro 5-0360', 'FdU', 'NCGC00023722-05', 'SMR000059051', ""5-Fluor-1-(beta-2'-deoxyribofuranosyl)pyrimidin-2,4(1H,3H)-dion"", 'Floxuridinum (INN-Latin)', 'Floxiridina (INN-Spanish)', 'FLOXURIDINE (MART.)', 'FLOXURIDINE [MART.]', 'FLOXURIDINE (USP-RS)', 'FLOXURIDINE [USP-RS]', 'Floxuridine (USAN:USP:INN)', 'FLOXURIDINE (USP IMPURITY)', 'FLOXURIDINE [USP IMPURITY]', 'FLOXURIDINE (USP MONOGRAPH)', 'FLOXURIDINE [USP MONOGRAPH]', 'CAS-50-91-9', '5-Fluoro-1-((2R,4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione', ""(+)-5-fluoro-2'-deoxyuridine"", '(+)-5-fluorodeoxyuridine', 'FUDR (TN)', 'floxuridina', 'Floxuridine,(S)', '5-Fluoro-dUrd', 'Floxuridine (Fludara)', 'Fluorouridine Deoxyribose', 'Floxuridine (USP/INN)', 'FLOXURIDINE [MI]', '2-Deoxy-5-fluorouridine', 'Opera_ID_1559', 'FLOXURIDINE [INN]', ""2-deoxy-5'-fluorouridine"", 'FLOXURIDINE [HSDB]', 'FLOXURIDINE [USAN]', 'Epitope ID:138108', ""5-Fluor-1-(beta-2'-deoxyribofuranosyl)pyrimidin-2,4(1H,3H)-dion [Czech]"", '5-Fluorouridine Deoxyribose', 'FLOXURIDINE [VANDF]', 'SCHEMBL4424', ""2''-deoxy-5-fluorouridine"", ""2'-deoxy-5-fluoro uridine"", ""5-fluoro-2''-deoxyuridine"", 'FLOXURIDINE [WHO-DD]', 'MLS002695934', 'MLS006011768', ""5-fluoro-2''-Deoxy-uridine"", ""2'-deoxy-5-fluoro-d-uridine"", 'GTPL4801', 'FLOXURIDINE [ORANGE BOOK]', 'L01BC09', 'ODKNJVUHOIMIIZ-RRKCRQDMSA-N', 'HMS2090I12', 'HMS2230N22', 'HMS3715A11', 'BCP02871', 'HY-B0097', 'Tox21_110892', 'BDBM50340678', 's1299', 'AKOS005622662', 'Tox21_110892_1', 'BCP9000691', 'CCG-220965', 'CS-1827', 'DB00322', 'PS-7520', 'SRI-9246-15', 'SRI-9246_18', 'NCGC00023722-03', 'NCGC00023722-06', 'NCGC00023722-08', '1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,3-dihydropyri midine-2,4-dione', '136353-77-0', 'AC-16391', 'BP-58649', 'BCP0726000269', 'WR-138720', 'D2235', 'NS00015076', 'EN300-52649', 'D04197', 'SR-01000000001', 'J-700034', 'Q5462356', 'SR-01000000001-2', ""1-BETA-D-2'-DEOXYRIBOFURANOSYL-5-FLUOROURACIL"", 'BRD-K47832606-001-26-9', 'BRD-K47832606-001-30-1', ""5-Fluoro-2'-deoxyuridine, thymidylate synthase inhibitor"", 'Z756475348', '1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluorouracil', 'Floxuridine, United States Pharmacopeia (USP) Reference Standard', '5-Fluoro-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione', '5-fluoro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', '5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'BBL033765', 'STK801909', 'floxuridine', 'Floxuridine', '50-91-9']"	246.0652	0.1161800000000001	negative	mcebio	pluskal_mce_1D3_F24_id
ZGUGWUXLJSTTMA-UHFFFAOYSA-N	ZGUGWUXLJSTTMA	CN(C)CCCN1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	promazine	['promazine', '58-40-2', 'Promazin', 'Protactyl', 'Romtiazin', 'Sinophenin', 'Ampazine', 'Prazine', 'Prazin', 'Berophen', 'Promazina', 'Promwill', 'Verophen', 'Esparin', 'Liranol', 'Neo-Hibernex', 'Tomil', 'Promazinum', 'N-(3-Dimethylaminopropyl)phenothiazine', 'N-Dimethylamino-1-methylethyl thiodiphenylamine', 'RP 3276', 'WY 1094', '10-(3-(Dimethylamino)propyl)phenothiazine', '10H-Phenothiazine-10-propanamine, N,N-dimethyl-', 'A 145', 'NSC 31447', 'Promazine (INN)', 'N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine', '10-[3-(Dimethylamino)propyl]phenothiazine', '3276 R. P.', 'NSC-31447', 'O9M39HTM5W', 'CHEBI:8459', 'Propazinum', 'dimethyl[3-(10H-phenothiazin-10-yl)propyl]amine', 'Promazina [Italian]', 'PROMAZINE [INN]', 'Promazine [INN:BAN]', 'Phenothiazine, 10-(3-(dimethylamino)propyl)-', 'Phenothiazine, 10-[3-(dimethylamino)propyl]-', 'Promazinum [INN-Latin]', 'Promazina [INN-Spanish]', '10H-Phenothiazine-10-propanamine, N,N-dimethyl- (9CI)', 'HSDB 3172', 'CAS-53-60-1', 'NCGC00015829-02', 'EINECS 200-382-0', 'UNII-O9M39HTM5W', 'Combelen [veterinary] (TN)', 'SR-01000000228-4', 'Wy-1094', 'N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine', 'P2Z', 'Sparine (Salt/Mix)', 'Spectrum_000866', 'Dimethyl(3-phenothiazin-10-ylpropyl)amine', 'PROMAZINE [MI]', 'PROMAZINE [HSDB]', 'Prestwick0_000693', 'Prestwick1_000693', 'Prestwick2_000693', 'Prestwick3_000693', 'Spectrum2_000839', 'Spectrum3_001018', 'Spectrum4_001148', 'Spectrum5_001116', 'Lopac-P-6656', 'PROMAZINE [VANDF]', 'CHEMBL564', 'PROMAZINE [MART.]', 'cid_5887', 'PROMAZINE [WHO-DD]', 'Lopac0_000961', 'Oprea1_813117', 'US9504692, Promazine', 'BSPBio_000845', 'BSPBio_002775', 'KBioGR_001695', 'KBioSS_001346', 'N,N-dimethyl-3-phenothiazin-10-yl-propan-1-amine', 'DivK1c_000419', 'SCHEMBL140489', 'SPBio_000797', 'SPBio_002766', 'BPBio1_000931', 'GTPL7281', 'DTXSID2023517', 'BDBM67545', 'KBio1_000419', 'KBio2_001346', 'KBio2_003914', 'KBio2_006482', 'KBio3_001995', 'NINDS_000419', 'NSC31447', 'AKOS040732201', 'CCG-205041', 'DB00420', 'SDCCGSBI-0050934.P005', 'IDI1_000419', 'NCGC00015829-01', 'NCGC00015829-03', 'NCGC00015829-04', 'NCGC00015829-05', 'NCGC00015829-06', 'NCGC00015829-07', 'NCGC00015829-08', 'NCGC00015829-09', 'NCGC00015829-14', 'NCGC00015829-16', 'NCGC00024337-04', 'N-[3-(Dimethylamino)propyl]phenothiazine', 'WLN: T C666 BN ISJ B3N1&1', 'SBI-0050934.P004', 'WLN: T C666 BN ISJ BY2&N1&1', 'AB00053534', 'NS00010417', 'C07379', 'D08430', 'EN300-708783', 'AB00053534_14', 'A899796', 'L000671', 'Q419822', 'BRD-K06980535-003-15-0', 'dimethyl(3-phenothiazin-10-ylpropyl)amine;hydrochloride', 'N,N-Dimethyl-3-(10H-phenothiazin-10-yl)-1-propanamine #', 'N,N-dimethyl-3-(10H-phenothiazin-10-yl)-propan-1-amine', 'CHLORPROMAZINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]', 'N,N-dimethyl-3-(10-phenothiazinyl)-1-propanamine;hydrochloride', 'N,N-dimethyl-3-phenothiazin-10-yl-propan-1-amine;hydrochloride', 'N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride', '3-(10H-PHENOTHIAZIN-10-YL)-N,N-DIMETHYLPROPAN-1-AMINE', 'Chlorpromazine EP Impurity C', 'Promazine; Deschloro Chlorpromazine; N,N-Dimethyl-10H-phenothiazine-10-propanamine; 3-(10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine', '53-60-1', 'Promazine (hydrochloride)', 'PROMAZINE HYDROCHLORIDE', 'Promazine Hcl', 'Sparine', 'Starazin', 'Talofen', 'Promazine monohydrochloride', 'RP 4560', 'N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine hydrochloride', 'NSC-17468', 'PROMAZINEHYDROCHLORIDE', 'Promazine hydrochloride [USP]', 'MLS000069671', 'U16EOR79U4', 'DTXSID4046949', '10H-Phenothiazine-10-propanamine, N,N-dimethyl-, monohydrochloride', 'N-(3-(Dimethylamino)propyl)phenothiazine hydrochloride', '10-(3-(Dimethylamino)propyl)phenothiazine hydrochloride', '10-(3-(Dimethylamino)propyl)phenothiazine monohydrochloride', 'SMR000058499', '10-(gamma-Dimethylamino-n-propyl)phenothiazine hydrochloride', 'Promazine hydrochloride (USP)', 'DTXCID2026949', 'CHEBI:8460', 'Chlorowodorek promazyny', 'Chlorowodorek promazyny [Polish]', 'SR-01000000228', 'EINECS 200-179-7', 'NSC 17468', 'N-[3-(Dimethylamino)propyl]phenothiazine hydrochloride', '10-(3-[Dimethylamino]propyl)phenothiazine hydrochloride', '10-[3-(Dimethylamino)propyl]phenothiazine hydrochloride', '10-[3-(Dimethylamino)propyl]phenothiazine monohydrochloride', 'UNII-U16EOR79U4', 'Esparinal', 'Verofen', 'AI3-28022', 'Promazine chloride', 'Prestwick_974', 'Sparine (TN)', 'Romtiazin hydrochloride', 'Opera_ID_41', 'Sinophenin hydrochloride', 'Phenothiazine, 10-(3-(dimethylamino)propyl)-, hydrochloride', 'Propazin (pharmaceutical)', 'REGID_for_CID_5887', 'MLS001148436', 'MLS002222285', 'SCHEMBL123418', 'SPECTRUM1500509', '10-(3-Dimethylaminopropyl)phenothiazine hydrochloride', 'CHEMBL1200469', 'HMS1570K07', 'HMS1920L14', 'Pharmakon1600-01500509', 'HY-B1225', 'NSC17468', 'Phenothiazine, 10-(3-(dimethylamino)propyl)-, monohydrochloride', 'PROMAZINE HYDROCHLORIDE [MI]', 'Tox21_110235', 'Tox21_500961', '10-H-Phenothiazine-10-propanamine, N,N-dimethyl-, monohydrochloride', 'CCG-40284', 'NSC757300', 's5428', 'AKOS015964305', 'Tox21_110235_1', 'CS-4873', 'KS-1384', 'LP00961', 'NSC-757300', 'PROMAZINE HYDROCHLORIDE [MART.]', 'PROMAZINE HYDROCHLORIDE [VANDF]', 'PROMAZINE HYDROCHLORIDE [USP-RS]', 'PROMAZINE HYDROCHLORIDE [WHO-DD]', 'NCGC00015829-12', 'NCGC00094262-01', 'NCGC00094262-02', 'NCGC00094262-03', 'NCGC00094262-04', 'NCGC00094262-05', 'NCGC00261646-01', 'AC-18101', 'PROMAZINE HYDROCHLORIDE [GREEN BOOK]', 'EU-0100961', 'FT-0674047', 'PROMAZINE HYDROCHLORIDE [ORANGE BOOK]', 'PROMAZINE HYDROCHLORIDE [EP MONOGRAPH]', 'WLN: T C666 BN ISJ B3N1&1 &GH', 'D00797', 'D78322', 'EN300-127034', 'P 6656', 'PROMAZINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000000228-2', 'SR-01000000228-8', 'W-105721', 'Q27108085', 'Z1592690521', 'Promazine hydrochloride, VETRANAL(TM), analytical standard', '10-(.gamma.-Dimethylamino-n-propyl)phenothiazine hydrochloride', 'dimethyl[3-(10H-phenothiazin-10-yl)propyl]amine hydrochloride', 'Promazine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '10H-Phenothiazine-10-propanamine, N,N-dimethyl-, hydrochloride (1:1)', 'N,N-Dimethyl-3-(10H-phenothiazin-10-yl)-1-propanamine hydrochloride', 'Promazine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Promazine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'promazine', 'Promazine (hydrochloride)', '53-60-1']	284.13472	3.263760000000002	positive	mcebio	pluskal_mce_1D3_F24_id
SAZVRXTVWZAHBI-UHFFFAOYSA-N	SAZVRXTVWZAHBI	CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2c(C)ccc(C(=O)NC3CC3)c2)c1=O	CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2c(C)ccc(C(=O)NC3CC3)c2)c1=O	p38alpha inhibitor 2	['p38alpha inhibitor 2', '1095003-80-7', 'p38|A inhibitor 2', 'CHEMBL4792347', 'N-cyclopropyl-4-methyl-3-[3-[2-[2-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]-2-oxopyrazin-1-yl]benzamide', 'p38?? inhibitor 2', 'SCHEMBL450981', 'SAZVRXTVWZAHBI-UHFFFAOYSA-N', 'BDBM50560259', 'AKOS040754985', 'MS-28825', 'HY-131335', 'CS-0133424', 'G17648', 'N-Cyclopropyl-4-methyl-3-[3-[[1-methyl-1-[2-[2-(methylamino)ethoxy]phenyl]ethyl]amino]-2-oxo-1(2H)-pyrazinyl]-benzamide', 'p38α inhibitor 2', 'p38alpha inhibitor 2', 'p38α inhibitor 2', '1095003-80-7']	475.25834	3.0812500000000007	positive	mcebio	pluskal_mce_1D3_F24_id
XILNRORTJVDYRH-HKUYNNGSSA-N	XILNRORTJVDYRH	COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1	COc1c(CN[C@H]2CCCN[C@H]2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1	Vofopitant	['Vofopitant', '168266-90-8', 'Vofopitant [INN]', 'GR 205171', 'GR205171', 'GR-205171', '(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine', 'K08BK043YS', 'UNII-K08BK043YS', 'N-((2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)methyl)-2-phenyl-3-piperidinamine', 'VOFOPITANT [WHO-DD]', 'SCHEMBL310338', 'CHEMBL522302', 'GTPL5752', 'DTXSID10870099', 'XILNRORTJVDYRH-HKUYNNGSSA-N', 'BDBM50408664', 'BDBM50419354', 'AKOS040740555', 'DB12436', 'HY-12142', 'CS-0003109', 'NS00071663', 'Q21098911', '(2S,3S)-3-((2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyl)amino)-2-phenylpiperidine', '3-Piperidiamine, N-((2-methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)-methyl)-2-phenyl-, (2S-cis)-', '3-PIPERIDINAMINE, N-((2-METHOXY-5-(5-(TRIFLUORO-METHYL)-1H-TETRAZOL-1-YL)PHENYL)METHYL)-2-PHENYL-', '168266-51-1', 'Vofopitant dihydrochloride', 'GR205171A', 'GR-205171A', 'Vofopitant dihydrochloride [USAN]', '53187BIJ00', '(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride', 'Vofopitant dihydrochloride (USAN)', 'GR 205171A', 'Vofopitant hydrochloride', 'Vofopitant HCl', 'SCHEMBL310793', 'CHEMBL557983', 'Substance P (6-11), Tyr(6)-D-Phe(7)-D-His(9)-', 'UNII-53187BIJ00', 'DTXSID00168538', 'HY-12143', 'MS-29387', 'VOFOPITANT DIHYDROCHLORIDE [WHO-DD]', 'CS-0003110', 'D06317', 'Q27261041', '(2S,3S)-3-((2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyl)amino)-2-phenylpiperidine dihydrochloride', '[2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)-benzyl]-([2S,3S]-2-phenylpiperidin-3yi)amine dihydrochloride', '[2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)benzyl]-([2S,3S]-2-phenylpiperidin-3yl)amine dihydrochloride', '3-Piperidinamine, N-((2-methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)methyl)-2-phenyl-, dihydrochloride, (2S-cis)-', 'Vofopitant', 'Vofopitant dihydrochloride', '168266-51-1']	432.188544	2.4560499999999994	positive	mcebio	pluskal_mce_1D3_F24_id
TXGZJQLMVSIZEI-UQMAOPSPSA-N	TXGZJQLMVSIZEI	CC1(C)CCC2(C(=O)O)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	Bardoxolone	['Bardoxolone', '218600-44-3', 'CDDO', 'RTA-401', 'RTA 401', '(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid', '2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid', '7HT68L8941', '(+)-2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid', 'Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-', '(4AS,6AR,6BS,8AR,12AS,14AR,14BS)-11-CYANO-2,2,6A,6B,9,9,12A-HEPTAMETHYL-10,14-DIOXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,12A,14,14A,14B-OCTADECAHYDROPICENE-4A-CARBOXYLIC ACID', '(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydropicene-4a(2H)-carboxylic acid', 'C31H41NO4', 'NSC711193', 'BARDOXOLONE [MI]', 'BARDOXOLONE [INN]', 'Bardoxolone (USAN/INN)', 'Bardoxolone [USAN:INN]', 'BARDOXOLONE [USAN]', 'BARDOXOLONE [WHO-DD]', 'SCHEMBL954253', 'GTPL2717', 'CDDO(Bardoxolone; RTA 401)', 'CHEMBL1093059', 'CDDO(Bardoxolone; RTA 401)?', 'CHEBI:177450', 'TXGZJQLMVSIZEI-UQMAOPSPSA-N', '2-cyano-3,9-dien-28-oic acid', 'DTXSID001025273', 'BCP04662', 'EX-A1731', 'RTA 402; CCDO;(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid', 'BDBM50096348', 'MFCD07772296', 's6647', 'AKOS032960362', 'BCP9000379', 'CS-0728', 'DB12651', 'NSC 711193', 'NSC-711193', 'AC-29872', 'HY-14909', 'BCP0726000037', 'NS00070155', 'C74085', 'D09584', 'J-509189', 'Q27074871', 'CDDO; RTA 401', 'Bardoxolone', 'Bardoxolone', '218600-44-3']	491.303559	6.290580000000007	negative	mcebio	pluskal_mce_1D3_F24_id
JOOXLOJCABQBSG-UHFFFAOYSA-N	JOOXLOJCABQBSG	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	Fedratinib	['Fedratinib', '936091-26-8', 'Tg-101348', 'TG101348', 'SAR302503', 'SAR-302503', 'N-(tert-butyl)-3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide', 'SAR 302503', 'Inrebic', 'TG 101348', 'Fedratinib (SAR302503, TG101348)', 'UNII-6L1XP550I6', 'N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide', '6L1XP550I6', 'CHEMBL1287853', 'DTXSID90239483', '936091-26-8 (free base)', 'Benzenesulfonamide, N-(1,1-dimethylethyl)-3-((5-methyl-2-((4-(2-(1-pyrrolidinyl)ethoxy)phenyl)amino)-4-pyrimidinyl)amino)-', 'N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide', 'N-Tert-butyl-3-(5-methyl-2-(4-(2-pyrrolidin-1-yl-ethoxy)-phenylamino)-pyrimidin-4-ylamino)-benzenesulfonamide', 'N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide', 'N-TERT-BUTYL-3-((5-METHYL-2-(4-(2-(PYRROLIDIN-1-YL)ETHOXY)ANILINO(PYRIMIDIN-4-YL)AMINO)BENZENESULFONAMIDE', 'Fedratinib [USAN]', 'Fedratinib [USAN:INN]', 'TG101348 (SAR302503)', 'fedratinibum', '2TA', 'FEDRATINIB [MI]', 'FEDRATINIB [INN]', 'Fedratinib (USAN/INN)', 'FEDRATINIB [WHO-DD]', 'Fedratinib (TG101348)', 'TG101348(Fedratinib)?', 'MLS006011155', 'N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide', 'SCHEMBL263741', 'GTPL5716', 'CHEBI:91408', 'DTXCID10161974', 'EX-A170', 'L01XE57', 'HMS3295I03', 'HMS3656L19', 'HMS3744G17', 'HMS3868L03', 'BCP02300', 'BDBM50332294', 'MFCD12922515', 'NSC767600', 'NSC800099', 's2736', 'AKOS015842621', 'CCG-264990', 'CS-0052', 'DB12500', 'EX-5961', 'NSC-767600', 'NSC-800099', 'SB14604', 'NCGC00244252-01', 'NCGC00244252-07', 'AC-30260', 'AS-16248', 'HY-10409', 'N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino) pyrimidin-4-ylamino)benzenesulfonamide', 'SMR004702929', 'NS00071609', 'SW218187-2', 'A25534', 'D10630', 'F17372', 'J-523769', 'Q7670147', 'BRD-K12502280-001-01-5', 'Z2037280076', 'N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzene-1-sulfonamide', 'SAR302503, N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide', 'C27H36N6O3S', 'TG101348(Fedratinib)', 'DA-40258', 'DB-079623', 'FT-0705969', 'FT-0763396', 'FT-0766818', '945381-69-1', 'TG-101348; SAR 302503', 'Fedratinib', 'Fedratinib', '936091-26-8']	524.25696	2.676050000000001	both	mcebio	pluskal_mce_1D3_F24_id
AGVIDDQHAQSPIZ-UHFFFAOYSA-N	AGVIDDQHAQSPIZ	O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1	O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1	CDK5 inhibitor 20-223	['CDK5 inhibitor 20-223', '865317-30-2', 'N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-naphthalen-2-ylacetamide', 'SCHEMBL6385683', 'CHEMBL4553956', 'SCHEMBL25225939', 'AGVIDDQHAQSPIZ-UHFFFAOYSA-N', 'AKOS040755438', 'MS-24416', 'HY-123772', 'CS-0085638', 'G17464', 'N-(5-Cyclobutyl-1H-pyrazol-3-yl)-2-(naphthalen-2-yl)acetamide', 'N-(5-Cyclobutyl-2H-pyrazol-3-yl)-2-naphthalene-2-yl-acetamide', 'CDK5 inhibitor 20-223', 'CDK5 inhibitor 20-223', '865317-30-2']	305.152812	3.0931500000000014	both	mcebio	pluskal_mce_1D3_F24_id
XZWYZXLIPXDOLR-UHFFFAOYSA-N	XZWYZXLIPXDOLR	CN(C)C(=N)N=C(N)N	CN(C)C(=N)N=C(N)N	metformin	"['metformin', '657-24-9', '1,1-Dimethylbiguanide', 'N,N-dimethylimidodicarbonimidic diamide', 'Fluamine', 'Metiguanide', 'Dimethylbiguanide', 'Flumamine', 'Gliguanid', 'Haurymelin', 'Metformine', 'Melbin', 'Imidodicarbonimidic diamide, N,N-dimethyl-', 'N,N-Dimethylbiguanide', 'Islotin', 'Dimethyldiguanide', 'N1,N1-Dimethylbiguanide', 'DMGG', 'NNDG', 'N,N-Dimethyldiguanide', 'Diabetosan', 'Metformina', 'Metforminum', 'Glifage', 'Siofor', 'Metformine [INN-French]', 'Metforminum [INN-Latin]', 'LA-6023', 'BIGUANIDE, 1,1-DIMETHYL-', '3-(diaminomethylidene)-1,1-dimethylguanidine', 'Dimethylbiguanid', '1,1-Dimethyl biguanide', 'Metformin extended release', 'EINECS 211-517-8', 'CCRIS 9321', 'CHEBI:6801', 'DTXSID2023270', 'UNII-9100L32L2N', '9100L32L2N', 'CHEMBL1431', 'DTXCID803270', 'Imidodicarbonimidic diamide-, N,N-dimethyl-', 'Metformina [DCIT]', 'Metformina [Spanish]', 'Metformine (INN-French)', 'Metforminum (INN-Latin)', 'Dimethylguanylguanidine', 'Metformin [USAN:INN:BAN]', 'C4H11N5', 'MLS000028493', '[14C]metformin', '[14C]-metformin', 'Metformin (USAN/INN)', 'NCGC00016564-01', 'SMR000058277', 'CAS-1115-70-4', 'N,N-dimethylguanylguanidine', 'Dianben', 'Obimet', 'N-dimethylbiguanide', 'MF8', 'Metforminum (Latin)', 'DMBG', 'Glucophage (Salt/Mix)', 'METFORMIN [INN]', ""n',n'-dimethylbiguanide"", 'METFORMIN [MI]', 'METFORMIN [USAN]', 'Prestwick0_000004', 'Prestwick1_000004', 'Prestwick2_000004', 'Prestwick3_000004', 'METFORMIN [VANDF]', 'N,N-Dimethylguanylguanidin', 'METFORMIN [WHO-DD]', 'SCHEMBL8944', 'BSPBio_000007', 'BSPBio_002314', 'KBioGR_002310', 'KBioSS_002312', 'cid_14219', 'LA 6023 (Salt/Mix)', 'BIDD:GT0697', 'SPBio_001928', 'N(1),N(1)-dimethylbiguanide', 'BPBio1_000009', 'GTPL4503', 'GTPL4779', 'SCHEMBL9913821', 'SCHEMBL10276396', 'BDBM57047', 'KBio2_002310', 'KBio2_004878', 'KBio2_007446', 'KBio3_002790', 'A10BA02', 'cMAP_000016', 'HMS2089D19', 'HY-B0627', 'Tox21_302370', 'BDBM50229665', 'HSCI1_000295', 'MFCD00242652', 'NSC813213', 's5958', 'N,N-Dimethyltriimidodicarbonic diamide', 'AKOS000121065', 'AKOS005206848', 'AKOS015966566', 'CCG-102605', 'DB00331', 'N,N-Diethyl-Imidodicarbonimidic diamide', 'NSC-813213', '3-carbamimidoyl-1,1-dimethyl-guanidine', 'NCGC00016564-02', 'NCGC00016564-03', 'NCGC00016564-05', 'NCGC00016564-07', 'NCGC00188959-01', 'NCGC00255255-01', 'AC-32484', 'AS-65365', 'CAS-657-24-9', 'SBI-0206876.P001', '1-carbamimidamido-N,N-dimethylmethanimidamide', 'CS-0009563', 'FT-0628266', 'NS00000333', 'EN300-23696', 'A19551', 'C07151', 'D04966', 'D72476', 'EN300-746417', 'Q19484', '(E)-3-[Amino(dimethylamino)methylidene]guanidine', 'W-109589', '{[amino(dimethylamino)methylidene]amino}methanimidamide', 'BRD-K79602928-003-04-1', 'BRD-K79602928-003-08-2', '3-(diaminomethylene)-1,1-dimethyl-guanidine;hydrochloride', '[(E)-[AMINO(DIMETHYLAMINO)METHYLIDENE]AMINO]METHANIMIDAMIDE', '3-[bis(azanyl)methylidene]-1,1-dimethyl-guanidine;hydrochloride', 'Diaformin', 'BBL012337', 'STK011633', 'STL483693', 'STL484070', '1-[(E)-amino(dimethylamino)methylidene]guanidine', '1115-70-4', 'Metformin (hydrochloride)', 'Metformin hydrochloride', 'Metformin HCL', '1,1-Dimethylbiguanide hydrochloride', 'Glucophage', 'Diabefagos', 'Riomet', 'Siamformet', 'Benofomin', 'Fortamet', 'Walaphage', 'Glumetza', 'Diabex', 'Meguan', 'Glucophage XR', 'N1,N1-Dimethylbiguanide hydrochloride', 'Metformin monohydrochloride', 'Dimethylbiguanide hydrochloride', 'Metiguanide monohydrochloride', 'N,N-Dimethylbiguanide hydrochloride', 'N,N-dimethylimidodicarbonimidic diamide hydrochloride', 'Glucaminol', 'Apophage', 'Neodipa', 'Imidodicarbonimidic diamide, N,N-dimethyl-, monohydrochloride', '1 1-DIMETHYLBIGUANIDE HYDROCHLORIDE', '15537-72-1', '1,1-Dimethylbiguanide monohydrochloride', 'LA 6023', 'MFCD00012582', 'NSC-91485', 'D 15095', '3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride', 'CHEBI:6802', 'DTXSID9037246', 'EX404', 'EX-404', '1674364-49-8', 'N-[amino(dimethylamino)methylidene]guanidine hydrochloride', 'Denkaform', 'Diaberit', 'Diabesin', 'Diabetex', 'Diabetmin', 'Diaphage', 'Diformin', 'Fornidd', 'Glibomet', 'Glucofago', 'Glucoform', 'Glucoliz', 'Glucomet', 'Glucomine', 'Gluconil', 'Gluformin', 'Glupermin', 'Glyciphage', 'Glycoran', 'Glyformin', 'Meglucon', 'Mescorit', 'Metforal', 'Metolmin', 'Metomin', 'Risidon', 'Thiabet', 'Biocos', 'Dextin', 'Diamin', 'Geamet', 'Metbay', 'Dabex', 'Islotin retard', 'Diformin Retard', 'Glucophage-Mite', 'Apo-Metformin', 'Novo-Metformin', '786Z46389E', 'Glucophage Forte', 'Glucophage Retard', 'DMGG hydrochloride', 'Glucophage 850', 'DTXCID7017246', '1-carbamimidamido-N,N-dimethylmethanimidamide hydrochloride', 'Cidophage', 'Haurymellin hydrochloride', 'Imidodicarbonimidic diamide, N,N-dimethyl-, hydrochloride (1:2)', 'C4H12ClN5', 'Metformin HCl ER', 'Metformin hydrochloride [USAN]', 'HSDB 7080', '3-carbamimidoyl-1,1-dimethylguanidine;hydrochloride', 'EINECS 214-230-6', '1,1-Dimethylbiguanide, Hydrochloride', 'NSC 91485', 'C4H11N5.HCl', 'AI3-51264', 'D.B.I.', 'Biguanide, 1,1-dimethyl-, monohydrochloride', 'Metformin, HCl', 'Glucophage (TN)', 'DMBG hydrochloride', 'UNII-786Z46389E', 'Prestwick_519', 'Metforminhydrochloride', 'RIOMET ER', 'Metformin hydrochloride [USAN:USP:JAN]', 'Metformin HCl(Glucophage)', 'EC 214-230-6', 'BIGUANIDE, 1,1-DIMETHYL-, HYDROCHLORIDE', 'CHEMBL1703', 'Metformin Hydrochloride,(S)', 'SCHEMBL22977', 'MLS002222221', 'SPECTRUM1505814', '1-dimethylbiguanide hydrochloride', 'Metformin hydrochloride (mM/ml)', 'SCHEMBL10325580', 'SCHEMBL20140191', 'HMS1568A09', 'HMS1922H14', 'Pharmakon1600-01505814', 'BCP03594', 'NSC91485', 'Metformin hydrochloride (Glucophage)', 'METFORMIN HYDROCHLORIDE [MI]', 'Tox21_110498', '1, 1-Dimethylbiguanide hydrochloride', 'HB2153', 'HY-17471A', 'Metformin hydrochloride (JP17/USP)', 'METFORMIN HYDROCHLORIDE [JAN]', 'NSC759262', 's1950', 'METFORMIN HYDROCHLORIDE [HSDB]', ""N',N'-dimethylbiguanide hydrochloride"", 'AKOS015894259', 'AKOS037515743', 'Tox21_110498_1', 'AC-2075', 'CCG-208004', 'CS-1851', 'KS-1272', 'LA 6063', 'METFORMIN HYDROCHLORIDE [MART.]', 'METFORMIN HYDROCHLORIDE [VANDF]', 'NSC-759262', 'SB19704', 'METFORMIN HYDROCHLORIDE [USP-RS]', 'METFORMIN HYDROCHLORIDE [WHO-DD]', 'Biguanide,1-dimethyl-, monohydrochloride', 'NCGC00016564-06', 'NCGC00095185-01', 'NCGC00095185-02', 'BM164663', 'BP-12830', 'METFORMIN HYDROCHLORIDE [EMA EPAR]', 'SY001217', '1,1-Dimethylbiguanide hydrochloride, 97%', 'DB-018697', 'FT-0628265', 'M2009', 'METFORMIN HYDROCHLORIDE [ORANGE BOOK]', 'EN300-30323', 'METFORMIN HYDROCHLORIDE [EP MONOGRAPH]', 'D00944', 'JANUMET COMPONENT METFORMIN HYDROCHLORIDE', 'KAZANO COMPONENT METFORMIN HYDROCHLORIDE', 'METFORMIN HYDROCHLORIDE [USP MONOGRAPH]', 'XIGDUO COMPONENT METFORMIN HYDROCHLORIDE', 'METAGLIP COMPONENT METFORMIN HYDROCHLORIDE', 'QTERNMET COMPONENT METFORMIN HYDROCHLORIDE', 'EN300-26258648', 'GLUCOVANCE COMPONENT METFORMIN HYDROCHLORIDE', 'INVOKAMET COMPONENT METFORMIN HYDROCHLORIDE', 'METFORMIN HYDROCHLORIDE COMPONENT OF JANUMET', 'METFORMIN HYDROCHLORIDE COMPONENT OF KAZANO', 'METFORMIN HYDROCHLORIDE COMPONENT OF XIGDUO', 'SEGLUROMET COMPONENT METFORMIN HYDROCHLORIDE', 'METFORMIN HYDROCHLORIDE COMPONENT OF METAGLIP', 'METFORMIN HYDROCHLORIDE COMPONENT OF QTERNMET', 'METFORMIN HYDROCHLORIDE COMPONENT OF SYNJARDY', 'Q-201360', 'QTERNMET XR COMPONENT METFORMIN HYDROCHLORIDE', 'SR-05000001764-2', 'TRIJARDY XR COMPONENT METFORMIN HYDROCHLORIDE', 'ACTOPLUS MET COMPONENT METFORMIN HYDROCHLORIDE', 'JENTADUETO COMPONENT OF METFORMIN HYDROCHLORIDE', 'KOMBIGLYZE XR COMPONENT METFORMIN HYDROCHLORIDE', 'METFORMIN HYDROCHLORIDE COMPONENT OF GLUCOVANCE', 'METFORMIN HYDROCHLORIDE COMPONENT OF INVOKAMET', 'METFORMIN HYDROCHLORIDE COMPONENT OF JENTADUETO', 'METFORMIN HYDROCHLORIDE COMPONENT OF SEGLUROMET', 'Q27089363', '(E)-2-carbamimidoyl-1,1-dimethylguanidine hydrochloride', 'F2173-0894', 'METFORMIN HYDROCHLORIDE COMPONENT OF ACTOPLUS MET', 'METFORMIN HYDROCHLORIDE COMPONENT OF KOMBIGLYZE XR', 'METFORMIN HYDROCHLORIDE COMPONENT OF QTERNMET XR', 'METFORMIN HYDROCHLORIDE COMPONENT OF TRIJARDY XR', 'Z2244578658', 'Imidodicarbonimidic diamide,N-dimethyl-, monohydrochloride', '(E)-N-[amino(dimethylamino)methylidene]guanidine hydrochloride', 'Metformin Hydrochloride 1.0 mg/ml in Methanol (as free base)', '1-[(diaminomethylidene)amino]-N,N-dimethylmethanimidamide hydrochloride', 'Metformin hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Metformin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Metformin hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Metformin hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Metformin hydrochloride, pharmaceutical secondary standard; traceable to USP and PhEur', '1,1-Dimethylbiguanide (hydrochloride)', 'metformin', 'Metformin (hydrochloride)', '1115-70-4']"	129.101445	-1.243829999999999	positive	mcebio	pluskal_mce_1D3_F24_id
QYMMJNLHFKGANY-UHFFFAOYSA-N	QYMMJNLHFKGANY	CCCSP(=O)(OCC)Oc1c(Cl)cc(Br)cc1	CCCSP(=O)(OCC)Oc1c(Cl)cc(Br)cc1	PROFENOFOS	['PROFENOFOS', '41198-08-7', 'Curacron', 'Selecron', 'Profenophos', 'O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate', '4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene', 'Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester', 'BRN 2150258', '7J04O7BS4W', 'DTXSID3032464', 'CHEBI:38845', 'O-(4-Bromo-2-chlorophenyl)-O-ethyl-S-propyl phosphorothioate', 'o-(4-Bromo-2-chlorophenyl) o-ethyl S-propyl thiophosphate', '(+)-Profenofos', '(-)-Profenofos', 'Caswell No. 266AA', 'CGA 15324', 'Profenofos [ANSI:BSI:ISO]', 'HSDB 6992', '81123-19-5', 'EINECS 255-255-2', 'EPA Pesticide Chemical Code 111401', 'UNII-7J04O7BS4W', 'AI3-29236', 'CCRIS 9291', '81116-98-5', 'Profenofos 100 microg/mL in Methanol', 'Profenofos 1000 microg/mL in Acetone', 'Profenofos 10 microg/mL in Cyclohexane', 'Profenofos 100 microg/mL in Cyclohexane', 'PROFENOFOS [MI]', 'PROFENOFOS [ISO]', '(R)-O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate', '(S)-O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate', 'PROFENOFOS [HSDB]', 'Phosphorothioic acid, O-(4-bromo-2-chlorophenyl)-O-ethyl S-propyl ester', 'EC 255-255-2', 'Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester, (R)-', 'Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester, (S)-', 'SCHEMBL25281', 'Profenofos, analytical standard', 'CHEMBL2138242', 'DTXCID1012464', 'o-4-bromo-2-chlorophenyl o-ethyl s-propyl phosphorothioate', 'O-(4-Bromo-2-chlorophenyl)-O-ethyl-S-propylphosphorothioate', 'HY-B0832', 'OMS-2004', 'Tox21_300752', 'CGA-15324', 'AKOS015899345', 'Profenofos 1000 microg/mL in Toluene', 'Profenofos 1000 microg/mL in Methanol', 'NCGC00164297-01', 'NCGC00164297-02', 'NCGC00164297-03', 'NCGC00254657-01', 'CAS-41198-08-7', 'DB-049725', 'CS-0012846', 'NS00008209', 'Profenofos, PESTANAL(R), analytical standard', 'C18404', 'G12277', 'Q2111894', 'o-(4-Bromo-2-chlorophenyl) o-ethyl S-propyl thiophosphate #', '(RS)-(O-4-BROMO-2-CHLOROPHENYL O-ETHYL S-PROPYL PHOSPHOROTHIOATE)', 'FT-0630618', 'PROFENOFOS', 'Profenofos', '41198-08-7']	371.935142	5.306690000000003	missing	mcebio	pluskal_mce_1D3_F24_id
NEEGNYKRJDHJNX-UHFFFAOYSA-N	NEEGNYKRJDHJNX	Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1	Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1	BM635	['BM635', '1493762-74-5', '4-[[1-(4-fluorophenyl)-5-(4-isopropylphenyl)-2-methyl-pyrrol-3-yl]methyl]morpholine', 'CHEMBL4069395', '4-[[1-(4-fluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]morpholine', 'BDBM50464948', 'AKOS040732617', 'MS-26571', 'HY-109587', 'CS-0032638', 'G16214', 'BM635', 'BM635', '1493762-74-5']	392.226392	4.813260000000004	missing	mcebio	pluskal_mce_1D3_G1_id
PZBARTUEWCQNSN-UHFFFAOYSA-N	PZBARTUEWCQNSN	Cc1c(NCc2ccccc2)cc(C(=O)NO)cc1	Cc1c(NCc2ccccc2)cc(C(=O)NO)cc1	TH34	['TH34', '2196203-96-8', '3-(benzylamino)-N-hydroxy-4-methylbenzamide', 'CHEMBL4101727', '4-methyl-~{N}-oxidanyl-3-[(phenylmethyl)amino]benzamide', 'T34', 'TH 34', 'BCP30033', 'EX-A2773', 'WMD20396', 'BDBM50246852', 's8773', 'TH-34; TH 34', 'TH-34?', 'AKOS037515662', 'NCGC00601806-01', 'AC-35613', 'BS-15985', 'HY-111818', 'CS-0092655', '3-(N-benzylamino)-4-methylbenzhydroxamic acid', 'D70044', 'Benzamide, N-?hydroxy-?4-?methyl-?3-?[(phenylmethyl)?amino]?-', 'TH-34', 'TH34', 'TH34', '2196203-96-8']	256.121178	2.18138	positive	mcebio	pluskal_mce_1D3_G1_id
KDLRVYVGXIQJDK-AWPVFWJPSA-N	KDLRVYVGXIQJDK	CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1	clindamycin	['clindamycin', '18323-44-9', 'Dalacine', 'Chlolincocin', 'Clinimycin', 'Dalacin C', '7-Chlorolincomycin', '7(S)-Chloro-7-deoxylincomycin', 'Clindamicina', 'Clindamycine', 'Clindamycinum', 'Klimicin', 'ClindaDerm', '7-Chloro-7-deoxylincomycin', 'CLDM', 'Klindan 300', '7-Deoxy-7(S)-chlorolincomycin', 'Sobelin', 'Antirobe', 'UNII-3U02EL437C', 'U 21251', 'U-21251', 'U-21,251', 'HSDB 3037', '3U02EL437C', 'EINECS 242-209-1', 'Clindamycine [INN-French]', 'Clindamycinum [INN-Latin]', 'Clindamicina [INN-Spanish]', 'L-threo-a-D-galacto-Octopyranoside, methyl7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-', 'DTXSID2022836', '7-CDL', 'Clindamycine [French]', 'Clindamycine (INN-French)', 'Clindamycinum (INN-Latin)', 'Clindamicina (INN-Spanish)', 'CLINDAMYCIN (MART.)', 'CLINDAMYCIN [MART.]', '(2S,4R)-N-((1S,2S)-2-chloro-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, (2S-trans)-', 'Chlorlincocin', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-((((2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-', 'L-threo-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, trans-alpha-', 'methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside', 'NSC305832', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside', '7 Chloro 7 deoxylincomycin', 'Clindamycin [USAN:INN:BAN]', 'SR-05000001477', 'Clindamycin,(S)', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide', 'ClindaMed Oral Drops', 'Clinimycin (rescinded)', 'CLINDAMYCIN [MI]', '58207-19-5', 'CLINDAMYCIN [INN]', 'clindamycini hydrochloridum', 'Clindamycin (USAN/INN)', 'CLINDAMYCIN [HSDB]', 'CLINDAMYCIN [USAN]', 'CLINDAMYCIN [VANDF]', 'SCHEMBL3154', 'CHEMBL1753', 'CLINDA & IL-12', 'CLINDAMYCIN [WHO-DD]', 'BIDD:GT0418', 'Clindamycin & Interleukin 12', 'DTXCID102836', 'CLINDAMYCIN [GREEN BOOK]', 'GTPL10607', 'D10AF01', 'G01AA10', 'J01FF01', 'Clindamycin In 5 Percent Dextrose', 'HMS2089A05', 'HMS2089N16', 'HY-B1455', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, (2S-TRANS)-', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-.alpha.-D-galacto-octopyranoside', 'AKOS037515852', 'AM84752', 'CCG-268941', 'Methyl 7-chloro-6,7,8-trideoxy-6-', 'NCGC00263950-11', 'NCGC00263950-16', 'CS-11147', 'L-threo-.alpha.-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-', 'CS-0013163', 'NS00098633', 'C06914', 'D00277', 'G60910', 'AB01275425-01', 'AB01275425_02', 'A831786', 'EN300-19736038', 'SR-05000001477-1', 'CLINDAMYCIN PHOSPHATE IMPURITY E [EP IMPURITY]', '(2S,4R)-N-[(1S,2S)-2-chloranyl-1-[(2R,3R,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide', 'L-threo-?-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-', 'methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl}amino)-1-thio-L-threo-alpha-D-galacto-octopyranoside', 'Clindamycin 1000 microg/mL in Acetonitrile', '21462-39-5', 'Clindamycin (hydrochloride)', 'Clindamycin hydrochloride', 'Clindamycin Hcl', 'Cleocin', 'Clinsol', 'Clintabs', 'T20OQ1YN1W', 'Clindamycin (as hydrochloride)', 'DTXSID4045428', 'NSC-756696', '(2S,4R)-N-((1S,2S)-2-CHLORO-1-((2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(METHYLTHIO)TETRAHYDRO-2H-PYRAN-2-YL)PROPYL)-1-METHYL-4-PROPYLPYRROLIDINE-2-CARBOXAMIDE HYDROCHLORIDE', 'U-21251F', '(7S)-7-Chloro-7-deoxylincomycin hydrochloride', '21462-39-5 (HCl)', 'BenzaClin', 'Dalacin (TN)', 'MFCD07793327', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride', 'Cleocin hydrochloride', 'C18H33ClN2O5S.HCl', 'Clinimycin HCl', 'Antirobe vet.', 'Cleocin HCl', 'Sobelin HCl', 'NCGC00016752-01', 'Clindamycin HCl (Dalacin)', 'UNII-T20OQ1YN1W', 'Cleocin hydrochloride (TN)', 'SCHEMBL3153', 'CAS-21462-39-5', 'CHEMBL1200588', 'DTXCID2025428', 'HY-B0408A', 'CHEBI:176915', 'ACT02688', 'AMY33461', 'EINECS 244-398-6', 'Tox21_110591', 'HB4364', 'CLINDAMYCIN HYDROCHLORIDE [MI]', 'AKOS015843964', 'AKOS015960823', 'Clindamycin hydrochloride (JP17/USP)', 'CCG-269349', 'CLINDAMYCIN HYDROCHLORIDE [JAN]', 'NSC 756696', '7-Chloro-7-deoxylincomycin hydrochloride', 'CLINDAMYCIN HYDROCHLORIDE [MART.]', 'CLINDAMYCIN HYDROCHLORIDE [VANDF]', 'AC-12179', 'AS-13649', 'CLINDAMYCIN HYDROCHLORIDE [USP-RS]', 'Clindamycin hydrochloride [USP:BAN:JAN]', 'CLINDAMYCIN HYDROCHLORIDE [WHO-DD]', 'CLINDAMYCIN HYDROCHLORIDE ANHYDROUS', 'U 21251F', '7(S)-Chloro-7-deoxylincomycin hyddrochloride', 'CLINDAMYCIN HYDROCHLORIDE [GREEN BOOK]', 'CLINDAMYCIN HYDROCHLORIDE [EP MONOGRAPH]', 'CLINDAMYCIN HYDROCHLORIDE [ORANGE BOOK]', 'D02132', 'EC 244-398-6', 'CLINDAMYCIN HYDROCHLORIDE [USP MONOGRAPH]', 'Clindamycin hydrochloride, lincosamide antibiotic', 'A815398', 'A915128', 'Q27289558', 'Clindamycin hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(2S,4R)-N-((1S,2S)-2-CHLORO-1-((2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(METHYLTHIO)TETRAHYDRO-2H-PYRAN-2-YL)PROPYL)-1-METHYL-4-PROPYLPYRROLIDINE-2-CARBOXAMIDEHYDROCHLORIDE', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride', '(4R)-N-[(1S,2S)-2-chloro-1-[(3R,4R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide hydrochloride;Clindamycin hydrochloride', '(4R)-N-[(1S,2S)-2-Chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-,(2S-TRANS)-, MONOHYDROCHLORIDE', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-((((2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, monohydrochloride', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, (2S-trans)-, monohydrochloride', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-L-2-pyrrolidinyl)carbonyl)amino)-1-thio-, monohydrochloride, trans-alpha-', 'METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(1-METHYL-TRANS-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE MONOHYDROCHLORIDE', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside monohydrochloride', 'Methyl-7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-L-threo-?-D-galacto-octopyranoside hydrochloride', 'Methyl-7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-L-threo-alpha-D-galacto-octopyranoside hydrochloride', 'clindamycin', 'Clindamycin (hydrochloride)', '21462-39-5']	424.179871	0.3895000000000004	positive	mcebio	pluskal_mce_1D3_G1_id
HHKPPMSUPATMKP-UHFFFAOYSA-N	HHKPPMSUPATMKP	Cc1cc(C)nc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3)CC2)c1	Cc1cc(C)nc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3)CC2)c1	NCT-502	['NCT-502', '1542213-00-2', 'N-(4,6-dimethyl-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarbothioamide', 'N-(4,6-dimethylpyridin-2-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide', 'NCGC00242267-01', 'CHEMBL2135970', 'SCHEMBL17927265', 'CHEBI:92220', 'HHKPPMSUPATMKP-UHFFFAOYSA-N', 'BDBM195605', 'AKOS040742274', 'NCGC00242267-02', 'NCGC00242267-03', 'MS-26655', 'HY-117240', 'CS-0064503', 'G16707', 'Q27163989', 'NCT-502', 'NCT-502', '1542213-00-2']	395.139151	2.705890000000001	positive	mcebio	pluskal_mce_1D3_G1_id
WOHRHWDYFNWPNG-UHFFFAOYSA-N	WOHRHWDYFNWPNG	CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1	CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1	Evatanepag	['Evatanepag', '223488-57-1', 'CP-533536', 'CP-533,536', 'CP533536', 'CP-533536 free acid', '2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid', 'CHEMBL563646', 'L266R6E31E', '2-(3-((N-(4-(tert-butyl)benzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic acid', '2-[3-[N-(4-tert-Butylbenzyl)-N-(pyridin-3-ylsulfonyl)aminomethyl]phenoxy]acetic acid', '2-(3-((((4-(1,1-dimethylethyl)phenyl)methyl)(pyridin-3-ylsulfonyl)amino)methyl)phenoxy)acetic acid', 'Acetic acid, 2-(3-((((4-(1,1-dimethylethyl)phenyl)methyl)(3-pyridinylsulfonyl)amino)methyl)phenoxy)-', '2-[3-[[(4-~{tert}-butylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid', 'Evatanepag [USAN:INN]', 'UNII-L266R6E31E', 'EVATANEPAG [INN]', 'Evatanepag (USAN/INN)', 'EVATANEPAG [USAN]', 'EVATANEPAG [WHO-DD]', 'SCHEMBL533264', 'Evatanepag (CP-533536)', 'GTPL1929', 'DTXSID20945000', 'CHEBI:177472', 'WOHRHWDYFNWPNG-UHFFFAOYSA-N', 'BCP16478', 'EX-A2354', 'Evatanepag; CP-533536 free acid', 'BDBM50293496', 'AKOS030526731', 'CS-5571', 'DB12022', 'AC-33701', 'BS-51414', 'CJ042794', 'HY-14839', 'NS00068508', 'CP-533536 free acidCP-533536 free acid', 'D09613', 'N16936', 'A878589', 'AU-075/43517630', 'Q27077249', '(3-(((4-tert-butyl-benzyl)-(pyridine-3-sulfonyl)-amino)-methyl)-phenoxy)-acetic acid', '(3-{[(4-tert-butylbenzyl)(3-pyridinylsulfonyl)amino]methyl}phenoxy)acetic acid', '[3-({[(4-tert-Butylphenyl)methyl](pyridine-3-sulfonyl)amino}methyl)phenoxy]acetic acid', '2-(3-((N-(4-tert-butylbenzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic acid', '2-[3-({N-[(4-tert-butylphenyl)methyl]pyridine-3-sulfonamido}methyl)phenoxy]acetic acid', '2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulonylamino]methyl]phenoxy]acetic acid', 'Gm9', 'Evatanepag', 'Evatanepag', '223488-57-1']	468.171893	3.499050000000002	both	mcebio	pluskal_mce_1D3_G1_id
MNHNIVNAFBSLLX-UHFFFAOYSA-N	MNHNIVNAFBSLLX	Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1	Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1	Amenamevir	"['Amenamevir', '841301-32-4', 'ASP 2151', 'ASP2151', 'Amenamevir [INN]', 'ASP-2151', '94X46KW4AE', 'N-(2-((4-(1,2,4-oxadiazol-3-yl)phenyl)amino)-2-oxoethyl)-N-(2,6-dimethylphenyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide', 'N-(2,6-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide', 'UNII-94X46KW4AE', 'Amenalief (TN)', 'AMENAMEVIR [MI]', 'Amenamevir (JAN/INN)', 'AMENAMEVIR [JAN]', 'AMENAMEVIR [WHO-DD]', 'SCHEMBL2238614', 'CHEMBL4297592', 'DTXSID101027753', 'BCP29135', 'EX-A1700', 's5552', 'AKOS032954202', 'CCG-269570', 'CS-8093', 'DB11701', 'SB19732', 'NCGC00538163-01', 'AC-35855', 'BS-17608', 'HY-14809', 'NS00072161', 'D10564', 'D84108', 'Q27271708', 'N-(2,6-DIMETHYLPHENYL)-N-(2-((4-(1,2,4-OXADIAZOL-3-YL)PHENYL)AMINO)-2-OXOETHYL)-1,1-DIOXOTHIANE-4-CARBOXAMIDE', 'N-(2,6-Dimethylphenyl)-N-(2-{[4-(1,2,4-oxadiazol-3-yl)phenyl]amino}-2-oxoethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide', 'N-(2,6-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxo-ethyl]-1,1-dioxo-thiane-4-carboxamide', ""2-[N-(2,6-Dimethylphenyl)-N-[(tetrahydro-2H-thiopyran 1,1-dioxide)-4-ylcarbonyl]amino]-4'-(1,2,4-oxadiazole-3-yl)acetoanilide"", 'Amenamevir', 'Amenamevir', '841301-32-4']"	482.162391	1.89928	both	mcebio	pluskal_mce_1D3_G1_id
NWWZMECSQFUIGC-UHFFFAOYSA-O	NWWZMECSQFUIGC	CCC[n+]1cc(C(=O)N(CCC(=O)NCCOC(=O)N2CCc3ccccc3C2)c2ccccc2)cc(Br)c1	CCC[n+]1cc(C(=O)N(CCC(=O)NCCOC(=O)N2CCc3ccccc3C2)c2ccccc2)cc(Br)c1	TCV-309 cation	['TCV-309 cation', 'UNII-U32W2WAF3L', 'U32W2WAF3L', '131311-24-5', 'TCV-309 ION', 'Q27290617', 'PYRIDINIUM, 3-BROMO-5-(((3-((2-(((3,4-DIHYDRO-2(1H)-ISOQUINOLINYL)CARBONYL)OXY)ETHYL)AMINO)-3-OXOPROPYL)PHENYLAMINO)CARBONYL)-1-PROPYL-', '131311-23-4', '5-Bromo-1-propyl-3-[[[3-oxo-3-[[2-[(1,2,3,4-tetrahydroisoquinolin)-2-ylcarbonyloxy]ethyl]amino]propyl]phenylamino]carbonyl]pyridinium', '121494-09-5', 'TCV-309 (chloride)', 'TCV-309 chloride', '2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;chloride', 'TCV-309chloride', 'SCHEMBL9526790', 'HY-19121A', 'CS-5739', 'MS-30849', 'F85412', 'TCV-309 cation', 'TCV-309 (chloride)', '121494-09-5']	593.175794	3.949860000000004	positive	mcebio	pluskal_mce_1D3_G1_id
YRSSFEUQNAXQMX-UHFFFAOYSA-N	YRSSFEUQNAXQMX	CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O	CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O	Esonarimod	['Esonarimod', '101973-77-7', '2-Acetylthiomethyl-3-(4-methylbenzoyl)propionic acid', 'KE-298', 'Esonarimod [INN]', 'Esonarimod KE-298', 'PF4079THQO', 'DTXSID9048805', 'NCGC00182987-01', 'Benzenebutanoic acid, alpha-((acetylthio)methyl)-4-methyl-gamma-oxo-', 'Benzenebutanoic acid, a-[(acetylthio)methyl]-4-methyl-g-oxo-;Benzenebutanoic acid, a-[(acetylthio)methyl]-4-methyl-g-oxo-', 'UNII-PF4079THQO', '2-(acetylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoic acid', 'Esonarimod (JAN/INN)', 'ESONARIMOD [JAN]', 'Esonarimod (KE-298)', 'ESONARIMOD [WHO-DD]', 'SCHEMBL3044466', 'CHEMBL2003782', 'DTXCID6028731', 'CHEBI:31559', 'BCP29128', 'BEA97377', 'Tox21_113282', 'AKOS037515562', 'BS-14186', 'HY-19440', 'CAS-101973-77-7', 'CS-0015542', 'NS00127023', 'KE-298; KE298; KE 298', 'D01102', 'D80379', 'Q27286514', '(+-)-3-Mercapto-2-(p-methylphenacyl)propionic acid acetate', '(+/-)-3-MERCAPTO-2-(P-METHYLPHENACYL)PROPIONIC ACID ACETATE', '2-[(acetylsulfanyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid', 'Esonarimod', 'Esonarimod', '101973-77-7']	280.07693	2.4389000000000003	negative	mcebio	pluskal_mce_1D3_G1_id
NSOXQYCFHDMMGV-UHFFFAOYSA-N	NSOXQYCFHDMMGV	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O	102-60-3	"['102-60-3', 'Edetol', ""N,N,N',N'-Tetrakis(2-hydroxypropyl)ethylenediamine"", 'Quadrol', 'Entprol', 'Neutrol TE', 'Adeka Quadrol', 'Quadrol L', ""1,1',1'',1'''-(Ethylenedinitrilo)tetra-2-propanol"", 'Tetrahydroxypropyl ethylenediamine', ""1,1',1'',1'''-(Ethane-1,2-diylbis(azanetriyl))tetrakis(propan-2-ol)"", ""2-Propanol, 1,1',1'',1'''-(1,2-ethanediyldinitrilo)tetrakis-"", 'NSC 369219', ""N,N,N',N'-Tetra(2-hydroxypropyl)ethylenediamine"", ""1,1',1'',1'''-Ethylenedinitrilotetrapropan-2-ol"", 'TETRAKIS(2-HYDROXYPROPYL)ETHYLENEDIAMINE', 'NSC-369219', '1-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]propan-2-ol', ""2-Propanol, 1,1',1'',1'''-(ethylenedinitrilo)tetra-"", ""1,1',1'',1'''-(Ethylenedinitrilo)tetrakis(2-propanol)"", 'Q4R969U9FR', 'DTXSID9026689', ""Ethylenediamine-N,N,N',N'-tetra-2-propanol"", ""2-Propanol, 1',1',1'',1'''-(1,2-ethanediyldinitrilo)tetrakis-"", 'Edetol (USAN)', ""1,1',1'',1'''-(Ethanediylnitrilo)tetrakis(2-propanol)"", 'NCGC00164339-02', 'EDETOL [USAN]', ""NNN'N'-Tetrakis(2-Hydroxypropyl)ethylenediamine"", 'Edetolum [Latin]', 'DTXCID806689', ""N,N,N',N'-Tetrakis(2-Hydroxypropyl)ethylenediamine, 98%"", 'Edetol [USAN:INN]', 'Edetolum', 'CAS-102-60-3', 'HSDB 5349', '(Ethylenedinitrilo)tetra-2-propanol', 'EINECS 203-041-4', ""N,N,N',N'-Tetrakis(2-hydroxypropyl)ethylenediamine;EDTP"", 'BRN 1781143', 'UNII-Q4R969U9FR', ""1,1',1'',1'''-(ethane-1,2-diyldinitrilo)tetrapropan-2-ol"", 'CCRIS 8275', 'Quadrol(R)', 'Neutrol TE (TN)', 'EDETOL [HSDB]', 'EDETOL [INN]', 'ENTPROL [MI]', 'EC 203-041-4', 'SCHEMBL48412', '4-04-00-01685 (Beilstein Handbook Reference)', 'MLS004773924', ""1,1',1',1'''-(Ethylenedinitrilo)tetra-2-propanol"", 'N,N,N,N-Tetrakis(2-Hydroxypropyl)- Ethylenediamine', 'CHEMBL1573178', 'CHEBI:193592', 'HMS3264C08', 'Pharmakon1600-01301023', ""2-Propanol, 1,1',1',1'''-(1,2-ethanediyldinitrilo)tetrakis-"", 'HY-B2149', 'Tox21_112102', 'Tox21_201973', 'Tox21_300552', 'MFCD00004534', 'NSC369219', 'NSC760394', 'tetra(2-hydroxypropyl)ethylenediamine', ""1,1',1'',1'''-(Ethane-1,2-diylbis(azanetriyl))-tetrakis(propan-2-ol)"", 'AKOS015892820', 'Tox21_112102_1', 'CCG-230630', 'NSC-760394', 'SB82446', 'Tetra (2-hydroxypropyl) ethylenediamine', 'NCGC00164339-01', 'NCGC00164339-03', 'NCGC00164339-04', 'NCGC00164339-05', 'NCGC00254289-01', 'NCGC00259522-01', 'BS-23689', 'SMR001600027', 'CS-0020301', 'NS00009765', 'T0781', 'D03948', 'F71260', 'TETRAHYDROXYPROPYL ETHYLENEDIAMINE [INCI]', 'Tetrakis-[N-(2-hydroxy-propyl)]-ethylenediamine', 'A800588', 'J-000740', ""n,n,n',n'-tetrakis (2-hydroxypropyl) ethylenediamine"", ""N,N,N',N'-tetrakis-(2-hydroxypropyl)ethylenediamine"", 'N,N,N,N-Tetrakis(2-hydroxypropyl)ethylenediamine;EDTP', 'Q26841009', ""1,1',1'',1'''-(ethane-1,2-diylbis(azanetriyl))tetrapropan-2-ol"", ""1,1',1'',1'''-(1,2-ETHANEDIYLDINITRILO)TETRAKIS(2-PROPANOL)"", '1-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-2-propanol', '1-[2-[bis(2-oxidanylpropyl)amino]ethyl-(2-oxidanylpropyl)amino]propan-2-ol', '1,1a(2),1a(2)a(2),1a(2)a(2)a(2)-(Ethylenedinitrilo)tetrakis(2-propanol)', 'EDTP', 'Ethylenedinitrilotetra-2-Propanol', 'FT-0626306', ""1,1'',1'''',1''''''-(Ethane-1,2-diylbis(azanetriyl))tetrakis(propan-2-ol)"", 'N,N,N inverted exclamation marka,N inverted exclamation marka-Tetrakis(2-hydroxypropyl)ethylenediamine', 'N,N,N′,N′-Tetrakis(2-hydroxypropyl)ethylenediamine; EDTP', '102-60-3', 'Quadrol', '102-60-3']"	292.236208	-0.8863999999999979	positive	mcebio	pluskal_mce_1D3_G1_id
KBDDHSXZOLZZGF-GJZGRUSLSA-N	KBDDHSXZOLZZGF	CC(C)(C)OC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	1026987-94-9	['1026987-94-9', 'DUPA(OtBu)-OH', '(s)-5-tert-butoxy-4-(3-((s)-1,5-di-tert-butoxy-1,5-dioxopentan-2-yl)ureido)-5-oxopentanoic acid', '(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid', 'L-Glutamic acid, N-[[[(1S)-3-carboxy-1-[(1,1-dimethylethoxy)carbonyl]propyl]amino]carbonyl]-, 1,5-bis(1,1-dimethylethyl) ester', 'DUPA(OtBu)-OH?', 'SCHEMBL1740383', 'KBDDHSXZOLZZGF-GJZGRUSLSA-N', 'AKOS027257093', 'AT36714', 'MS-29080', 'DB-248060', 'HY-103591', 'CS-0028199', 'A927119', '(4S)-4-({[(2S)-1,5-bis(tert-butoxy)-1,5-dioxopentan-2-yl]carbamoyl}amino)-5-(tert-butoxy)-5-oxopentanoic acid', '(s)-5-(t-butoxy)-4-(3-((s)-1,5-di-t-butoxy-1,5-dioxopentan-2-yl)ureido)-5-oxopentanoic acid', '(s)-5-tert-butoxy-4-(3-((s)-1,5-di-tert-butoxy-1,5-dioxopentan-2-yl)ureido)-5-oxopentanoicacid', '1026987-94-9', 'DUPA(OtBu)-OH', '1026987-94-9']	488.273381	2.6929000000000016	both	mcebio	pluskal_mce_1D3_G1_id
YEFZZALZTNOYEA-UHFFFAOYSA-N	YEFZZALZTNOYEA	O=C(O)CS(=O)(=O)c1ccc(OCc2cc(-c3ccccc3Cl)ccc2)cc1	O=C(O)CS(=O)(=O)c1ccc(OCc2cc(-c3ccccc3Cl)ccc2)cc1	FAA1 agonist-1	"['FAA1 agonist-1', '2102196-57-4', 'GPR40 agonist 4', 'MDK6574', 'CHEMBL4218946', '2-[4-[[3-(2-chlorophenyl)phenyl]methoxy]phenyl]sulfonylacetic acid', ""2-((4-((2'-chloro-[1,1'-biphenyl]-3-yl)methoxy)phenyl)sulfonyl)acetic acid"", ""2-[[4-[(2'-Chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl]sulfonyl]acetic acid"", ""2-((4-[(2'-chloro[1,1'-biphenyl]-3-yl)methoxy)phenyl)sulfonyl)acetic acid"", 'AMY39961', 'CJD19657', 'EX-A2860', 'BDBM50456556', 'AKOS040741720', 'MS-27269', 'HY-103083', 'CS-0023823', 'G16198', 'FAA1 agonist-1', 'GPR40 agonist 4', '2102196-57-4']"	416.048522	3.4391500000000024	negative	mcebio	pluskal_mce_1D3_G2_id
IWWWBRIIGAXLCJ-UHFFFAOYSA-N	IWWWBRIIGAXLCJ	CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C	CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C	RHODAMINE 6G	['RHODAMINE 6G', 'Basic Red 1', 'Rhodanine 6GDN', 'Rhodamine 6 G extra', 'Aizen Rhodamine 6GCP', 'Ethyl 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate', '3373-01-1', 'C.I. 45160', 'CHEMBL402140', 'NSC10474', 'NSC36345', 'NSC47732', 'NSC-10474', 'NSC-36345', 'rhodamine-6zh', 'Ethyl 2-(6-(ethylamino)-3-[ethylimino]-2,7-dimethyl-3H-xanthen-9-yl)benzoate', 'Rhodamine 6G base', 'Rhodamine 6G- parent', 'CBChromo1_000143', 'Aizen Rhodamine 6GCP Base', 'CBDivE_013147', 'SCHEMBL1495836', 'SCHEMBL4817749', 'CHEMBL1185241', 'CHEMBL1652627', 'DTXSID5043843', 'SCHEMBL10028465', 'DTXSID90859569', 'BDBM50336500', 'STL483856', 'AKOS040850851', 'NS00017452', 'EN300-6513089', 'ethyl 2-[(3Z)-6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate', 'ethyl 2-[(6E)-3-(ethylamino)-6-ethylimino-2,7-dimethyl-xanthen-9-yl]benzoate', 'o-(6-ethylamino-3-ethylimino-2,7-dimethyl-3h-xanthene-9-yl) benzoic acid ethyl ester', '(E)-N-(9-(2-(ethoxycarbonyl)phenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene)ethanaminium chloride', '[9-(2-ethoxycarbonyl-phenyl)-6-ethylamino-2,7-dimethyl-xanthen-(3E)-ylidene]-ethyl-ammonium; chloride', 'Benzoic acid, 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, ethyl ester', 'Benzoic acid, o-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, ethyl ester', 'Rhodamine 490', 'FT-0636818', '989-38-8', 'C.I. Basic Red 1', 'Rhodamine F5G', 'Calcozine Rhodamine 6GX', 'CI Basic Red 1', 'Rhodamine 6G chloride', 'Rhodamin 6G', 'Basic Rhodamine Yellow', '9-(2-(Ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride', 'Calcozine Red 6G', 'CI 45160', 'Rhodamine 6G hydrochloride', 'Rhodamine 6GDN', 'Rhodamine 6GO', 'Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, chloride', '037VRW83CF', 'DTXSID1021243', 'NSC 36345', 'Mitsui Rhodamine', 'Rhodamine 6GX', 'Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, chloride', 'Rhodamine 590', 'Rhodamine J', 'Rhodamine ZH', 'Rhodamine GDN', 'Eljon Pink Toner', 'Rhodamine 4GD', 'Rhodamine 4GH', 'Rhodamine 5GL', 'Rhodamine 6GB', 'Rhodamine 6GD', 'Rhodamine 6GH', 'Rhodamine 6JH', 'Rhodamine 6ZH', 'Rhodamine 7JH', 'Rhodamine F4G', 'Silosuper Pink B', 'Fanal Pink B', 'Rhodamine 5GDN', 'Rhodamine 6GBN', 'Rhodamine 6GCP', '[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;chloride', 'Fanal Pink GFK', 'Rhodamine 6 GDN', 'Rhodamine F 5GL', 'Benzoic acid, o-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)-, ethyl ester, monohydrochloride', 'R6G', 'Rhodamine 6G Lake', 'Rhodamine 6ZH-DN', 'Rhodamine 6G Extra', 'Nyco Liquid Red GF', 'DTXCID4032374', 'Flexo Red 482', 'Rhodamine 6GDN Extra', 'Mitsui Rhodamine 6GCP', 'Rhodamine 69DN Extra', 'Basic Rhodaminic Yellow', 'Rhodamine F5G chloride', 'Rhodamine Lake Red 6G', 'Fanal Red 25532', 'Rhodamine 6 GDN Extra', 'Elcozine Rhodamine 6GDN', 'Rhodamine 6G Extra Base', 'Vali Fast Red 1308', 'Rh 6G', '9-[2-(Ethoxycarbonyl)phenyl]-3,6-bis(Ethylamino)-2,7-dimethylxanthylium chloride', 'Cerven zasadita 1 [Czech]', 'Rhodamine 6GEX ethyl ester', 'Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, chloride (1:1)', 'Red 169', 'Rhodamine Y 20-7425', 'Cerven zasadita 1', 'CAS-989-38-8', 'CCRIS 2388', 'Rhodamine 6G (biological stain)', 'HSDB 4179', 'NCI-C56122', 'CI Basic Red 1, monohydrochloride', 'Heliostable Brilliant Pink B Extra', 'EINECS 213-584-9', 'NSC 10474', 'C.I. Basic Red 1, monohydrochloride', 'UNII-037VRW83CF', 'rhodamine-6G', 'MFCD00012665', 'Rh6G', 'C.I. Basic Red-1', 'Rhodamine 6G, indicator', 'Basic Red 1Basic Red 1', 'SCHEMBL58077', 'RHODAMINE 6G [HSDB]', 'RHODAMINE 6G [IARC]', 'Benzoic acid, 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)-, ethyl ester, monohydrochloride', 'BASIC RED 1 [INCI]', 'SCHEMBL23064834', 'SCHEMBL23064835', 'CHEBI:52672', 'HY-D0309A', 'Basic Red 1;hodamine 590;6G', 'Rhodamine 6G Dye content ~95 %', 'HY-D0309', 'Tox21_201597', 'Tox21_302898', 'MFCD09263151', 'AKOS015961128', 'CS-7507', 'DB03825', 'NCGC00256402-01', 'NCGC00259146-01', '[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride', 'AC-12934', 'BS-42339', 'SY011039', 'FT-0622586', 'R0039', 'E78288', 'W-109627', '9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride', '2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoic acid, ethyl ester, monohydrochloride', '9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-10|E?-xanthen-10-ylium chloride', 'RHODAMINE 6G', 'Rhodamine 6G', '989-38-8']	442.225643	5.517230000000005	positive	mcebio	pluskal_mce_1D3_G2_id
HPICMEGAGMPYID-UHFFFAOYSA-O	HPICMEGAGMPYID	CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2	CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2	SCHEMBL24370812	['SCHEMBL24370812', 'SCHEMBL25546975', '146368-11-8', 'CY5', '(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate', '3H-Indolium, 2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt', 'AC-35417', 'AS-75266', '2-[(1E,3E)-5-[(2E)-1-(5-carboxypentyl)-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl]-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate', '3H-Indolium,2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-,innersalt', 'Sulfo-Cy5-acid', '2-(5-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate', 'SCHEMBL22282876', 'GLXC-15012', 'HY-D0821', 'CS-5034', 'A897953', '2-((1E,3E)-5-((E)-1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate', '2-((1E,3E,5E)-5-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate', 'Sulfo-Cyanine5', 'SCHEMBL24370812', 'CY5', '146368-11-8']	657.229885	4.928540000000004	positive	mcebio	pluskal_mce_1D3_G2_id
ZUOOFZJZQYFZQW-UHFFFAOYSA-N	ZUOOFZJZQYFZQW	CCOc1c(OC)ccc(C(Nc2nccc(C)c2)c2ccc3cccnc3c2O)c1	CCOc1c(OC)ccc(C(Nc2nccc(C)c2)c2ccc3cccnc3c2O)c1	HQ-415	['HQ-415', '430462-93-4', '7-[(3-ethoxy-4-methoxyphenyl)-[(4-methylpyridin-2-yl)amino]methyl]quinolin-8-ol', '7-{(3-ethoxy-4-methoxyphenyl)[(4-methylpyridin-2-yl)amino]methyl}quinolin-8-ol', 'SCHEMBL2153404', 'CHEMBL1397952', 'HMS1803A09', 'CCG-63058', 'STK509332', 'AKOS000356066', 'AKOS025244844', 'CS-4930', 'NCGC00101025-01', 'NCGC00101025-02', 'HY-18670', 'MS-27211', 'F85269', 'AB00113376-01', 'HQ-415', 'HQ-415', '430462-93-4']	415.189592	2.8922300000000014	positive	mcebio	pluskal_mce_1D3_G2_id
PAOQTZWNYMMSEE-UHFFFAOYSA-O	PAOQTZWNYMMSEE	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)ccc(C(=O)ON3C(=O)CCC3=O)c1)c1ccc(=[N+](C)C)cc-1o2	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)ccc(C(=O)ON3C(=O)CCC3=O)c1)c1ccc(=[N+](C)C)cc-1o2	SCHEMBL13160567	['SCHEMBL13160567', '9-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-3,6-bis(dimethylamino)-10??-xanthen-10-ylium', '[3-[3-(Dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]terephthalic acid 1-succinimidyl]anion', '9-[2-Carboxy-5-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)xanthylium', '9-[5-[(2,5-Dioxopyrrolidine-1-yl)oxycarbonyl]-2-carboxyphenyl]-3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene', '150810-69-8', '6-TAMRA-SE', '6-TAMRA SE', '6-Carboxytetramethylrhodamine N-succinimidyl ester', '6-CARBOXYTETRAMETHYLRHODAMINE N-HYDROXYSUCCINIMIDE ESTER', '6-Carboxytetramethylrhodamine succinimidyl ester', '2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate', '6-TAMRA N-succinimidyl ester', '127290-93-1', '5-TAMRA-NHS ester;5-Carboxytetramethylrhodamine succinimidyl ester', '6-TAMRA-NHS ester;6-Carboxytetramethylrhodamine N-succinimidyl ester', 'DTXSID40376332', 'AMY13890', 'HY-D0049', 'MFCD00467520', 'AKOS015914644', 'AKOS015914674', 'CS-3861', '6-TAMRA-NHS ester6-TAMRA-NHS ester', '2-(3,6-bis(dimethylamino)xanthylium-9-yl)-4-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)benzoate', 'AS-47136', 'BP-25604', 'BP-28984', 'FT-0621014', 'F12264', 'F12265', '6-Carboxytetramethylrhodamine, succinimidyl ester', 'A897945', 'J-100078', '6-Carboxytetramethylrhodamine succinimidyl ester;6-TAMRA, SE', '2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)-4-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)benzoate;6-TAMRA-SE', 'Xanthylium, 9-[2-carboxy-5-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)-, inner salt', '6-TAMRA-NHS ester; 6-Carboxytetramethylrhodamine N-succinimidyl ester', 'SCHEMBL13160567', '6-TAMRA-SE', '150810-69-8']	528.176527	2.4428	missing	mcebio	pluskal_mce_1D3_G2_id
AVOLMBLBETYQHX-UHFFFAOYSA-N	AVOLMBLBETYQHX	C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1	C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1	ETHACRYNIC ACID	['ETHACRYNIC ACID', 'Etacrynic Acid', '58-54-8', 'ethacrynate', 'Etacrinic acid', 'Edecrin', 'Hydromedin', 'Taladren', 'Crinuryl', 'Edecril', 'Edecrina', 'Endecril', 'Hidromedin', 'Otacril', 'Mingit', 'Reomax', 'Uregit', 'Etakrinic acid', 'Methylenebutyrylphenoxyacetic acid', 'MK-595', 'Ethacrinique (acide)', 'Acido etacrinico', 'Acide etacrynique', 'Acidum etacrynicum', 'Kyselina ethakrynova', 'Kyselina ethakrynova [Czech]', '[2,3-Dichloro-4-(2-methylenebutyryl)phenoxy]acetic acid', 'Acide etacrynique [INN-French]', 'Acido etacrinico [INN-Spanish]', 'Acidum etacrynicum [INN-Latin]', '(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid', '2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid', 'Methylenebutyryl phenoxyacetic acid', '2,3-Dichloro-4-(2-methylenebutyl)phenoxyacetic acid', 'MK 595', 'NSC 85791', 'NSC 624008', 'BRN 1915060', 'Acetic acid, (2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy)-', 'Etacrynic acid [INN]', '2,3-Dichloro-4-(2-methylenebutyryl)phenoxy acetic acid', '(2,3-Dichloro-4-(2-methylenebutyryl)phenoxy)acetic acid', '(4-(2-Methylenebutyryl)-2,3-dichlorophenoxy)acetic acid', '2-(2,3-Dichloro-4-(2-methylenebutanoyl)phenoxy)acetic acid', 'NSC-85791', 'CHEMBL456', 'NSC-624008', 'Acetic acid, [2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-', 'Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova [Czech]', 'M5DP350VZV', '58-54-8 (free acid)', 'MLS000069535', 'MLS002701928', 'CHEBI:4876', '[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid', 'Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova', 'DTXSID3025257', 'Acetic acid, (2,3-dichloro-4-(2-methylenebutyryl)phenoxy)-', 'NSC85791', 'NSC624008', 'CAS-58-54-8', '[4-(2-Methylenebutyryl)-2,3-dichlorophenoxy]acetic acid', 'NCGC00016260-05', '2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid', 'SMR000058600', '[2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid', 'Ethacryinic Acid', 'DTXCID205257', 'Ethacrynic acid [USAN:BAN]', '[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid', 'CCRIS 4638', 'HSDB 2136', 'Ethacrynic acid (USP)', 'SR-01000003010', 'EINECS 200-384-1', 'UNII-M5DP350VZV', 'etacrynicacid', 'Etacrynsaure', 'Crinuril', 'Acetic acid, [2,3-dichloro-4-(2-methylenebutyryl)phenoxy]-', 'etacrynic-acid', 'Ethacrynic acid [USAN:USP]', '1gsf', '2gss', 'Prestwick_671', 'Opera_ID_61', 'Spectrum_000813', 'Prestwick0_000259', 'Prestwick1_000259', 'Prestwick2_000259', 'Prestwick3_000259', 'Spectrum2_000097', 'Spectrum3_000425', 'Spectrum4_000544', 'Spectrum5_000680', 'E0526', 'bmse000134', 'SCHEMBL26353', 'BSPBio_000078', 'BSPBio_002010', 'ETACRYNIC ACID [JAN]', 'ETHACRYNIC ACID [MI]', 'KBioGR_001207', 'KBioSS_001293', 'MLS002548854', 'DivK1c_000900', 'Etacrynic acid (JP17/INN)', 'SPECTRUM1500287', 'SPBio_000054', 'SPBio_002297', 'ETHACRYNIC ACID [HSDB]', 'ETHACRYNIC ACID [USAN]', '2,3-Dichloro-4-(2-methylenebutyryl)phenoxyacetic acid', 'BPBio1_000086', 'GTPL7179', 'ETACRYNIC ACID [MART.]', 'ETHACRYNIC ACID [VANDF]', 'ETACRYNIC ACID [WHO-DD]', 'HMS502M22', 'KBio1_000900', 'KBio2_001293', 'KBio2_003861', 'KBio2_006429', 'KBio3_001230', 'NINDS_000900', 'HMS1568D20', 'HMS1920M16', 'HMS2089N17', 'HMS2091D17', 'HMS2095D20', 'HMS3259G03', 'HMS3712D20', 'Pharmakon1600-01500287', 'HY-B1640', 'Ethacrynic acid, >=97% (HPLC)', 'Tox21_110335', 'Tox21_201102', 'BDBM50186231', 'CCG-38915', 'ETACRYNIC ACID [EP IMPURITY]', 'MFCD00056693', 'NSC757026', 's5561', 'WLN: QV1OR BG CG DVY2&U1', 'ETACRYNIC ACID [EP MONOGRAPH]', 'ETHACRYNIC ACID [ORANGE BOOK]', 'GST Inhibitor-2 (Ethacrynic acid))', 'AKOS003404732', 'Tox21_110335_1', 'DB00903', 'ETHACRYNIC ACID [USP MONOGRAPH]', 'KS-1453', 'NC00450', 'NSC-757026', 'IDI1_000900', 'NCGC00016260-01', 'NCGC00016260-02', 'NCGC00016260-03', 'NCGC00016260-04', 'NCGC00016260-06', 'NCGC00016260-07', 'NCGC00016260-08', 'NCGC00016260-09', 'NCGC00016260-10', 'NCGC00016260-11', 'NCGC00016260-13', 'NCGC00022601-03', 'NCGC00022601-04', 'NCGC00022601-05', 'NCGC00258654-01', 'NCI60_041898', 'SBI-0051374.P003', 'DB-053221', 'AB00051988', 'CS-0013591', 'NS00009284', 'A51097', 'D00313', 'AB00051988-19', 'AB00051988_20', 'A831918', 'Q418571', 'SR-01000003010-2', 'SR-01000003010-3', 'BRD-K63630713-001-05-0', 'BRD-K63630713-001-15-9', '[2,3-Dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid #', 'Acetic acid,3-dichloro-4-(2-methylenebutyryl)phenoxy]-', 'Z1590781983', '2,3-DICHLORO-4-(2-METHYLENEBUTYRYL)PHENOXY)ACETATE', '4-(METHYLENEBUTYRYL)-2,3-DICHLOROPHENOXY)ACETIC ACID', 'Acetic acid,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-', 'Ethacrynic acid, European Pharmacopoeia (EP) Reference Standard', 'Ethacrynic acid, United States Pharmacopeia (USP) Reference Standard', '2-(2,3-DICHLORO-4-(2-METHYLENE-1-OXOBUTYL)PHENOXY)ACETIC ACID', 'Etacrynic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', 'ETHACRYNIC ACID', 'Ethacrynic acid', '58-54-8']	302.011264	3.0885800000000003	missing	mcebio	pluskal_mce_1D3_G2_id
VOAJCTMMHSBQGS-UHFFFAOYSA-N	VOAJCTMMHSBQGS	COc1nc2c(cc1)ncc(=O)n2C(CO)CO	COc1nc2c(cc1)ncc(=O)n2C(CO)CO	beta-lactamase-IN-1	['beta-lactamase-IN-1', '1075237-97-6', '4-(1,3-Dihydroxypropan-2-yl)-6-methoxypyrido[2,3-b]pyrazin-3(4H)-one', '4-(1,3-dihydroxypropan-2-yl)-6-methoxypyrido[2,3-b]pyrazin-3-one', '??-Lactamase-IN-1', 'SCHEMBL336178', 'VOAJCTMMHSBQGS-UHFFFAOYSA-N', 'DTXSID501141541', 'MFCD28991959', 'AKOS027255832', 'CS-5920', 'AS-57205', 'HY-19773', 'W11317', '4-(1,3-dihydroxypropan-2-yl)-6-methoxy-3H,4H-pyrido[2,3-b]pyrazin-3-one', '4-[2-Hydroxy-1-(hydroxymethyl)ethyl]-6-(methyloxy)pyrido[2,3-b]pyrazin-3(4H)-one', '4-[2-Hydroxy-1-(hydroxymethyl)ethyl]-6-methoxypyrido[2,3-b]pyrazin-3(4H)-one', 'β-Lactamase-IN-1', 'beta-lactamase-IN-1', 'β-Lactamase-IN-1', '1075237-97-6']	251.090606	-0.6651400000000003	positive	mcebio	pluskal_mce_1D3_G2_id
HOCFDYZWQYGULA-UHFFFAOYSA-N	HOCFDYZWQYGULA	SC(=NCCc1ccccn1)Nc1ncc(Br)cc1	SC(=NCCc1ccccn1)Nc1ncc(Br)cc1	149488-17-5	"['149488-17-5', 'Trovirdine', 'Troviridine', 'Trovirdine [INN]', 'LY-300046', 'LY300046', 'ZE3K6J8614', '1-(5-bromopyridin-2-yl)-3-(2-pyridin-2-ylethyl)thiourea', 'UNII-ZE3K6J8614', 'Trovirdine (LY-300046)', 'TrovirdineLY300046', 'CHEMBL39999', 'SCHEMBL636095', 'LY300046HCl', 'BDBM1866', 'DTXSID00869977', 'LY-300046 HCl', 'BCP20663', 'LY-300046 (HCl)', 'ZFA48817', 'HI-142', 'CS-5538', 'NCGC00522539-01', 'HY-15349', 'MS-25108', 'A13199', 'N17007', 'Q27295380', '1-(5-bromo-2-pyridyl)-3-[2-(2-pyridyl)ethyl]thiourea', 'LY300046;LY-300046;LY 300046', 'N-(2-(2-Pyridylethyl))-N -(2-(5-bromopyridyl))thiourea', '1-(5-Bromo-2-pyridyl)-3-(2-(2-pyridyl)ethyl)-2-thiourea', '1-(5-bromopyridin-2-yl)-3-(2-(pyridin-2-yl)ethyl)thiourea', ""N-(5-Bromopyridin-2-yl)-N'-[2-(pyridin-2-yl)ethyl]thiourea"", ""Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2-pyridinyl)ethyl]-"", '3-(5-bromopyridin-2-yl)-1-[2-(pyridin-2-yl)ethyl]thiourea hydrochloride', '149488-17-5', 'Trovirdine', '149488-17-5']"	336.00443	2.74418	positive	mcebio	pluskal_mce_1D3_G2_id
WCYMJQXRLIDSAQ-UHFFFAOYSA-N	WCYMJQXRLIDSAQ	CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC	CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC	1258275-73-8	['1258275-73-8', 'Ethyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate', 'Ethyl (2,3,4-Trimethoxy-6-Octanoylphenyl)acetate', 'Benzeneacetic acid, 2,3,4-triMethoxy-6-(1-oxooctyl)-, ethyl ester', '3v3q', 'CHEMBL5083439', 'SCHEMBL22788432', 'CHEBI:188707', 'BCP32552', 'AKOS032945724', 'CS-7618', 'HY-18555', 'MS-26227', 'G14419', 'Q27466580', 'ethyl 2-[2,3,4-trimethoxy-6-(1-octanoyl)phenyl]acetate', 'TMY', '(2,3,4-Trimethoxy-6-octanoylphenyl)acetic acid ethyl ester', 'Benzeneacetic acid,2,3,4-triMethoxy-6-(1-oxooctyl)-,ethyl ester', 'TMPA', '1258275-73-8', 'TMPA', '1258275-73-8']	380.219889	2.864550000000002	positive	mcebio	pluskal_mce_1D3_G2_id
DVBDEKRWCVSXGU-UHFFFAOYSA-O	DVBDEKRWCVSXGU	C#CCNC(=O)CCCCC[N+]1=C(C=CC=C2N(CC)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2	C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C2\N(CC)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2	Cy3-YNE	['Cy3-YNE', '3H-IndoliuM, 2-[3-[1,3-dihydro-3,3-diMethyl-1-[6-oxo-6-(2-propyn-1-ylaMino)hexyl]-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-diMethyl-5-sulfo-', 'HY-D0818', 'AKOS040744044', 'CS-5038', '1010386-62-5', 'Sulfo-Cyanine3-alkyne', 'Cy3-YNE', 'CY3-YNE', '1010386-62-5']	668.245869	4.037140000000004	positive	mcebio	pluskal_mce_1D3_G2_id
HKIOYBQGHSTUDB-UHFFFAOYSA-N	HKIOYBQGHSTUDB	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl	Folpet	"['Folpet', '133-07-3', 'Faltan', 'Orthophaltan', 'Phthaltan', 'Folpel', 'Spolacid', 'Folnit', 'Folpan', 'Ftalan', 'Intercide TMP', 'PHALTAN', 'Acryptan', 'Vinicoll', 'Fungitrol 11', 'Fungitrol', 'Phaltane', 'Faltex', 'N-(Trichloromethylthio)phthalimide', 'Cosan I', 'Thiophal', 'Trifol', 'Fungitrol II', 'Cosan T', '1H-Isoindole-1,3(2H)-dione, 2-[(trichloromethyl)thio]-', 'Ortho phaltan 50W', '2-(Trichloromethylsulfanyl)isoindole-1,3-dione', 'Troysan anti-mildew O', 'Trichloromethylthiophthalimide', ""Murphy's rose fungicide"", '2-[(Trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione', 'Folpet [ANSI:BSI:ISO]', 'N-(Trichloromethylmercapto)phthalimide', 'Folpex', 'N-(Trichloromethanesulphenyl)phthalimide', 'N-(Trichlormethylthio)phthalimide', 'N-(Trichlor-methylthio)-phthalamid', 'N-[(Trichloromethyl)thio]phthalimide', '2-((Trichloromethyl)thio)-1H-isoindole-1,3(2H)-dione', 'Trichlormethylthioimid kyseliny ftalove', 'Trichloromethyl(thio)phthalimide', 'DTXSID0021385', 'CHEBI:82019', 'Folpet 100 microg/mL in Acetone', 'X5NFK36917', 'Folpet 100 microg/mL in Cyclohexane', '1H-Isoindole-1,3(2H)-dione, 2-((trichloromethyl)thio)-', 'Phthalimide, N-((trichloromethyl)thio)-', 'Phthalimide, N-[(trichloromethyl)thio]-', 'Acryptane', 'Sanfol', 'Dipet', 'Folpel [French]', 'Orthofaltan 50', 'PHTHALIC ACID,IMIDE,N-TRICHLOROMETHYL SULFENYL', 'DTXCID101385', 'Caswell No. 464', '2-[(Trichloromethyl)sulfanyl]-1H-isoindole-1,3(2H)-dione', 'N-((Trichloromethyl)thio)-Phthalimide', 'N-[(Trichloromethyl)thio]-Phthalimide', 'CAS-133-07-3', 'CCRIS 1036', 'HSDB 2651', 'EINECS 205-088-6', 'ENT 26539', '2-((Trichloromethyl)thio)isoindoline-1,3-dione', 'EPA Pesticide Chemical Code 081601', 'BRN 0193373', 'Phalton', 'UNII-X5NFK36917', 'AI3-26539', 'N-(Trichlor-methylthio)-phthalamid [German]', 'Trichlormethylthioimid kyseliny ftalove [Czech]', 'Folpet (fungicide)', 'N-(TRICHLOROMETHYL)THIOPHTHALIMIDE', 'FOLPET [HSDB]', 'FOLPET [ISO]', 'FOLPET [MI]', 'SCHEMBL19853', '5-21-11-00118 (Beilstein Handbook Reference)', 'Ryl', 'CHEMBL1883819', 'Folpet 1000 microg/mL in Acetone', 'HY-B1878', 'Folpet 10 microg/mL in Cyclohexane', 'Tox21_201987', 'Tox21_301077', 'AC-997', 'MFCD00047303', 'AKOS015895774', 'N-(trichloromethanesulfenyl)phthalimide', 'NCGC00168313-01', 'NCGC00168313-02', 'NCGC00168313-03', 'NCGC00254978-01', 'NCGC00259536-01', 'AS-80226', 'Folpet, PESTANAL(R), analytical standard', '2-(trichloromethylthio)isoindole-1,3-dione', 'CS-0013944', 'NS00005935', '2-(trichloromethylthio)isoindoline-1,3-dione', 'C18860', 'D95854', 'A806547', 'Q426485', 'J-006303', '2-((trichloromethyl)thio)-1h-isoindole-3(2h)-dione', '2-[(Trichloromethyl)sulfanyl]-1H-isoindole-1,3(2H)-dione #', '2-[(Trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione, 9CI', '2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione', 'InChI=1/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4', 'Folpet-d4', 'FT-0659392', 'Folpet', 'Faltan', '133-07-3']"	294.902832	3.1490800000000005	missing	mcebio	pluskal_mce_1D3_G3_id
DJZBZZRLUQDRII-IOLBBIBUSA-N	DJZBZZRLUQDRII	CCOc1c(C2=NC(C)(c3ccc(Cl)cc3)C(C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1	CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1	939981-37-0	['939981-37-0', 'p53 and MDM2 proteins-interaction-inhibitor chiral', 'p53 and MDM2 proteins-interaction-inhibitor (chiral)', '2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone', 'CHEMBL2386350', '2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone', 'p53 and MDM2 proteins-interaction-inhibitor (racemic)', 'SCHEMBL3541481', 'DTXSID40590834', 'BDBM50434283', 'NCGC00378588', 'AKOS027383073', 'CS-0332', 'NCGC00378588-02', 'HY-70027', 'MS-31277', 'PD100819', 'F83682', '2-(4-((4R,5S)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimehyl-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-1-yl)-1-morpholinoethanone', '2-(4-((4S,5R)-2-(4-(TERT-BUTYL)-2-ETHOXYPHENYL)-4,5-BIS(4-CHLOROPHENYL)-4,5-DIMETHYL-4,5-DIHYDRO-1H-IMIDAZOLE-1-CARBONYL)PIPERAZIN-1-YL)-1-MORPHOLINOETHAN-1-ONE', '2-{4-[(4S,5R)-2-(4-tert-Butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethan-1-one', '939981-37-0', 'p53 and MDM2 proteins-interaction-inhibitor (chiral)', '939981-37-0']	733.31616	6.497750000000008	positive	mcebio	pluskal_mce_1D3_G3_id
UGEWTLXHMYKLCO-UHFFFAOYSA-N	UGEWTLXHMYKLCO	CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)O)c4ccccn4)c3)n2C)cc1	CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)O)c4ccccn4)c3)n2C)cc1	3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid	"[""3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid"", 'SCHEMBL17087070', 'CS-W004360', 'HY-W004360', 'MS-30608', '3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid', 'BIBR 1087 SE', 'Desethyl Pradaxa', 'DTXSID00437796', '212321-78-3', 'Desethyl Dabigatran Etexilate', ""3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid"", 'BIBR 1087 SE', '212321-78-3']"	599.285617	3.770330000000001	both	mcebio	pluskal_mce_1D3_G3_id
DZSUJUOJJJCWGG-UHFFFAOYSA-N	DZSUJUOJJJCWGG	Cc1cc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)ccc1	Cc1cc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)ccc1	GDP366	"['GDP366', '501698-03-9', 'GDP 366', '1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea', 'CHEMBL196363', '1-(4-(4-Aminothieno[2,3-d]pyrimidin-5-yl)phenyl)-3-(m-tolyl)urea', 'Thienopyrimidine deriv. 76', '1-(4-{4-aminothieno[2,3-d]pyrimidin-5-yl}phenyl)-3-(3-methylphenyl)urea', 'Kinome_417', 'KDR Kinase Inhibitor, 1', 'SCHEMBL232042', 'BDBM8826', 'GDP366?', 'Biochemistry 469551 Compound 3', 'BCP30719', 'BVA69803', 'EX-A3218', 'HY-U00177', 'AKOS040733241', 'CS-7241', 'BS-46821', 'D81179', '3-(4-{4-aminothieno[2,3-d]pyrimidin-5-yl}phenyl)-1-(3-methylphenyl)urea', 'N-[4-(4-Aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-N -(3-methylphenyl)urea', ""n-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-n'-(3-methylphenyl)urea"", 'GDP 366; GDP-366;1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea', 'APMU', 'GDP366', 'GDP366', '501698-03-9']"	375.115381	2.8879400000000004	both	mcebio	pluskal_mce_1D3_G3_id
QTYGEBIJNWMVCW-UHFFFAOYSA-N	QTYGEBIJNWMVCW	FC(F)(F)Oc1ccc(-c2nc(Nc3cc4c(cc3)[nH]nc4)ncc2)cc1	FC(F)(F)Oc1ccc(-c2nc(Nc3cc4c(cc3)[nH]nc4)ncc2)cc1	ALLO-2	['ALLO-2', '1357350-60-7', '(1H-Indazol-5-yl)-[4-(4-trifluoromethoxyphenyl)pyrimidin-2-yl]amine', 'N-(4-(4-(Trifluoromethoxy)phenyl)pyrimidin-2-yl)-1H-indazol-5-amine', 'CHEMBL4570165', 'N-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine', 'N-{4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl}-2H-indazol-5-amine', 'starbld0000686', 'BDBM50530459', 'AKOS040741089', 'MS-25974', 'HY-117407', 'CS-0065882', 'F77478', 'ALLO-2', 'ALLO-2', '1357350-60-7']	371.099395	2.6300300000000005	positive	mcebio	pluskal_mce_1D3_G3_id
WZUPWJVRWIVWEF-UHFFFAOYSA-N	WZUPWJVRWIVWEF	CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1	CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1	38275-34-2	['38275-34-2', '5-chloro-2-(methylsulfonyl)pyrimidine-4-carboxylic acid', 'PK11000', '5-chloro-2-methanesulfonylpyrimidine-4-carboxylic acid', '5-chloro-2-(methylsulfonyl)-4-Pyrimidinecarboxylic acid', 'MFCD00507244', '5-chloro-2-methylsulfonylpyrimidine-4-carboxylic acid', 'SCHEMBL2475444', 'CHEMBL5193022', 'DTXSID50361315', 'WZUPWJVRWIVWEF-UHFFFAOYSA-N', 'BCP30143', 'EX-A3577', 'HY-U00447', 's8728', 'STK822515', 'AKOS000267675', 'CCG-266846', 'BS-13941', 'SY059860', 'DB-069664', 'CS-0035401', 'EN300-27043', 'PK11007, >=98% (HPLC)', 'C74952', 'A873890', '5-chloro-2-methanesulfonyl-pyrimidine-4-carboxylic acid', '5-Chloro-2-(methylsulfonyl)pyrimidine-4-carboxylic acid, AldrichCPR', 'FT-0737213', 'A16833', '2-(Methylsulfonyl)-5-chloropyrimidine-4-carboxylic acid', '38275-34-2', 'PK11000', '38275-34-2']	235.965855	0.0689799999999999	negative	mcebio	pluskal_mce_1D3_G3_id
ZSXCVAIJFUEGJR-UHFFFAOYSA-N	ZSXCVAIJFUEGJR	CNc1ncc(CN2CCCC(c3nc(=O)cc(-c4cccs4)[nH]3)C2)cn1	CNc1ncc(CN2CCCC(c3nc(=O)cc(-c4cccs4)[nH]3)C2)cn1	1381289-58-2	['1381289-58-2', 'Ribocil', '2-(1-((2-(methylamino)pyrimidin-5-yl)methyl)piperidin-3-yl)-6-(thiophen-2-yl)pyrimidin-4(3H)-one', '2-(1-((2-(Methylamino)pyrimidin-5-yl)methyl)piperidin-3-yl)-6-(thiophen-2-yl)pyrimidin-4(1H)-one', 'SCHEMBL21325298', '1825355-55-2', 'EX-A4787', 'AKOS030441997', 'CS-5272', 'AC-36656', 'HY-19487', 'MS-26275', 'F85325', '2-(1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)-6-(thiophen-2-yl)-1,4-dihydropyrimidin-4-one', '2-[1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one', '1381289-58-2', 'Ribocil', '1381289-58-2']	382.15758	2.73954	positive	mcebio	pluskal_mce_1D3_G3_id
AGPIHNZOZNKRGT-CYBMUJFWSA-N	AGPIHNZOZNKRGT	O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCCC2C1	O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1	ABT-639	['ABT-639', '1235560-28-7', 'ABT 639', 'ABT-639 free base', '(R)-4-Chloro-2-fluoro-N-(2-fluorophenyl)-5-(octahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzenesulfonamide', 'ABT639', '0G7D0CQ88I', '4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[[(8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl]benzenesulfonamide', 'Benzenesulfonamide, 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[[(8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl]-', 'CHEMBL3589557', '5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide', 'BENZENESULFONAMIDE, 4-CHLORO-2-FLUORO-N-(2-FLUOROPHENYL)-5-(((8AR)-HEXAHYDROPYRROLO(1,2-A)PYRAZIN-2(1H)-YL)CARBONYL)-', 'UNII-0G7D0CQ88I', 'SCHEMBL400073', 'GTPL7721', 'CHEMBL3590674', 'AGPIHNZOZNKRGT-CYBMUJFWSA-N', 'BCP17732', 'EX-A1021', 'BDBM50095309', 'MFCD29924737', 'AKOS030526344', 'CS-5515', 'DB15055', '4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[(8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl]benzenesulfonamide', 'AC-33657', 'BS-15039', 'HY-19721', 'A904525', 'Q27074126', '4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[(8aR)-hexahydropyrrolo[1,2-alpha]pyrazin-2(1H)-ylcarbonyl]benzenesulfonamide', 'ABT-639', 'ABT-639', '1235560-28-7']	455.088197	2.7958700000000016	both	mcebio	pluskal_mce_1D3_G3_id
MBCFSQHAVZFMOR-UHFFFAOYSA-N	MBCFSQHAVZFMOR	OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1	OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1	SCHEMBL19173743	['SCHEMBL19173743', 'AKOS016287045', '473268-46-1', 'ADDA 5 hydrochloride', '1-[2-(1-Adamantyl) ethoxy]-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol hydrochloride', 'YTA26846', 'HY-U00448', 'ADDA 5 hydrochloride, >=98% (HPLC)', 'MS-26952', 'CS-0035404', '1-[2-(1-adamantyl)ethoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride', 'SCHEMBL19173743', 'ADDA 5 hydrochloride', '473268-46-1']	369.266779	3.919280000000003	positive	mcebio	pluskal_mce_1D3_G3_id
HIXSPVQXXDULHS-UHFFFAOYSA-N	HIXSPVQXXDULHS	COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21	COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21	163769-88-8	['163769-88-8', 'YM 90709', 'YM-90709', '5,6-DIHYDRO-2,3-DIMETHOXY-6,6-DIMETHYLBENZ[7,8]INDOLIZINO[2,3-B]QUINOXALINE', 'YM90709', '2,3-Dimethoxy-6,6-dimethyl-5,6-dihydrobenzo[7,8]indolizino[2,3-b]quinoxaline', 'Benz[7,8]indolizino[2,3-b]quinoxaline, 5,6-dihydro-2,3-dimethoxy-6,6-dimethyl-', '6U3RC7G5VT', '16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.0(2),(1)(1).0?,?.0(1)?,(1)?]henicosa-2,4,6,8,10,12,14(19),15,17-nonaene', '16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,12,14,16,18-nonaene', 'Tocris-1675', 'SR-01000483958', '5,6-DIHYDRO-2,3-DIMETHOXY-6,6-DIMETHYLBENZ(7,8)INDOLIZINO(2,3-B)QUINOXALINE', 'BENZ(7,8)INDOLIZINO(2,3-B)QUINOXALINE, 5,6-DIHYDRO-2,3-DIMETHOXY-6,6-DIMETHYL-', 'UNII-6U3RC7G5VT', 'Oprea1_183698', 'Oprea1_619477', 'GTPL5090', 'CHEMBL1356775', 'CHEBI:92125', 'DTXSID30360341', 'HMS3268M17', 'HMS3412B08', 'HMS3676B08', 'BCP17183', 'EX-A3565', 'AKOS000673592', 'CS-5498', '2,3-dimethoxy-6,6-dimethyl-5,6-dihydrobenzo(7,8)indolizino (2,3-b)quinoxaline', 'NCGC00025256-01', 'AC-35422', 'AS-73533', 'HY-19969', 'S5764', 'C73158', 'A935153', 'J-010086', 'SR-01000483958-1', 'SR-01000483958-2', 'BRD-K06712146-001-01-2', 'Q27089271', 'Benzo(7,8)indolizino(2,3-b)quinoxaline, 5,6-dihydro-2,3-dimethoxy-6,6-dimethyl-', '16,17-DIMETHOXY-21,21-DIMETHYL-1,3,10-TRIAZAPENTACYCLO[11.8.0.0(2),(1)(1).0?,?.0(1)?,(1)?]HENICOSA-2,4,6,8,10,12,14,16,18-NONAENE', '16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.0^{2,11.0^{4,9.0^{14,19]henicosa-2,4,6,8,10,12,14,16,18-nonaene', '16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{14,19}]henicosa-2,4,6,8,10,12,14(19),15,17-nonaene', '163769-88-8', 'YM-90709', '163769-88-8']	359.163377	2.34351	positive	mcebio	pluskal_mce_1D3_G3_id
GOKYHQGRIIXMNE-UHFFFAOYSA-N	GOKYHQGRIIXMNE	COc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1O	COc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1O	396073-89-5	['396073-89-5', 'BN-82002', 'BN82002', 'BN82002 HYDROCHLORIDE SALT', 'Phenol, 4-(dimethylamino)-2-methoxy-6-((methyl(2-(4-nitrophenyl)ethyl)amino)methyl)-', '237SRB7UQX', 'CDC25 Phosphatase Inhibitor I', '4-(dimethylamino)-2-methoxy-6-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]phenol', '4-(dimethylamino)-2-methoxy-6-({methyl[2-(4-nitrophenyl)ethyl]amino}methyl)phenol', 'UNII-237SRB7UQX', 'SCHEMBL1917644', 'CHEMBL1553873', 'GOKYHQGRIIXMNE-UHFFFAOYSA-N', 'BCP29552', 'EX-A2918', 'HSCI1_000079', 'AKOS037515620', 'NCGC00165741-01', 'AS-58681', 'HY-112776', 'CS-0063820', 'D93454', 'Q27253727', 'BN82002 pound>>BN-82002 pound>>CDC25 Phosphatase Inhibitor I, BN82002', '4-(dimethylamino)-2-methoxy-6-({methyl[2-(4-nitrophenyl)ethyl]-amino}methyl)phenol', '396073-89-5', 'BN82002', '396073-89-5']	359.184506	1.2540400000000005	missing	mcebio	pluskal_mce_1D3_G4_id
DCCYTKKDAZEVLY-UHFFFAOYSA-N	DCCYTKKDAZEVLY	N#Cc1c(SCC(=O)c2cccs2)nc(-c2cccs2)cc1-c1cccs1	N#Cc1c(SCC(=O)c2cccs2)nc(-c2cccs2)cc1-c1cccs1	RCM-1	['RCM-1', '339163-65-4', 'RCM 1', '2-((2-Oxo-2-(thiophen-2-yl)ethyl)thio)-4,6-di(thiophen-2-yl)nicotinonitrile', '2-{[2-Oxo-2-(thiophen-2-yl)ethyl]sulfanyl}-4,6-di(thiophen-2-yl)pyridine-3- carbonitrile', '2-{[2-OXO-2-(THIOPHEN-2-YL)ETHYL]SULFANYL}-4,6-BIS(THIOPHEN-2-YL)PYRIDINE-3-CARBONITRILE', '2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile', 'RCM1; RCM 1', 'Robert Costa Memorial drug-1', 'SCHEMBL18730239', 'BCP29479', 'EX-A3483', 's6898', 'STK747537', 'AKOS001721912', 'AC-36414', 'BR166508', 'BS-45092', 'HY-19979', 'CS-0017550', 'E73473', 'EN300-6488529', 'SR-01000508464', 'SR-01000508464-1', '2-{[2-oxo-2-(thiophen-2-yl)ethyl]sulfanyl}-4,6-di(thiophen-2-yl)pyridine-3-carbonitrile', '2-[[2-Oxo-2-(2-thienyl)ethyl]thio]-4,6-di-2-thienyl-3-pyridinecarbonitrile', '2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-4,6-di(2-thienyl)-3-pyridyl cyanide', 'RCM-1', 'RCM-1', '339163-65-4']	423.983247	5.469310000000003	positive	mcebio	pluskal_mce_1D3_G4_id
CHPILBYRQPOXMV-CYBMUJFWSA-N	CHPILBYRQPOXMV	NC(CCCCB(O)O)(CCN1CCCCC1)C(=O)O	N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O	Arginase inhibitor 1	['Arginase inhibitor 1', '1345808-25-4', 'CHEMBL2326089', '(2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid', 'compound 9 [PMID: 23472952]', 'Arginaseinhibitor1', '(R)-2-AMINO-6-BORONO-2-(2-(PIPERIDIN-1-YL)ETHYL)HEXANOIC ACID', 'SCHEMBL895025', 'GTPL9017', 'C13H27BN2O4', 'EX-A8613', 'VDC80825', 'BDBM50427900', 'AKOS030526426', 'CS-1736', 'HY-15775', 'MS-24072', 'Q27076855', '(2R)-2-amino-6-borono-2-[2-(1-piperidyl)ethyl]hexanoic acid', '(r)-2-amino-6-borono-2-(2-(piperidin-1-yl)ethyl) hexanoic acid', '(R)-2-amino-6-borono-2-[2-(piperidin-1-yl)ethyl]hexanoic acid (ABH-PE)', '(2R)-2-amino-6-(dihydroxyboranyl)-2-[2-(piperidin-1-yl)ethyl]hexanoic acid', '(R)-2-Amino-6-(dihydroxyboryl)-2-(2-piperidinoethyl)hexanoic acid', 'Arginase inhibitor 1', 'Arginase inhibitor 1', '1345808-25-4']	286.206388	0.2875999999999991	both	mcebio	pluskal_mce_1D3_G4_id
HYOGJHCDLQSAHX-UHFFFAOYSA-N	HYOGJHCDLQSAHX	CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O	CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O	1127498-03-6	"['1127498-03-6', 'JNJ-40411813', 'ADX-71149', 'JNJ40411813', 'JNJ 40411813', '2(1H)-Pyridinone, 1-butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-', '1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2-one', '1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2(1H)-one', 'CHEMBL3337527', '1-Butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-(1H)-pyridone', '612BYT76F3', ""1'-Butyl-3'-chloro-4-phenyl-3,4,5,6-tetrahydro-2H,1'H-[1,4']bipyridinyl-2'-one"", '1-butyl-3-chloranyl-4-(4-phenylpiperidin-1-yl)pyridin-2-one', '1-butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-2(1H)-Pyridinone', ""1'-Butyl-3'-chloro-4-phenyl-3,4,5,6-tetrahydro-2H,1'H-(1,4')bipyridinyl-2'-one"", 'HYOGJHCDLQSAHX-UHFFFAOYSA-N', 'ADX71149', 'HZR', 'ADX 71149', 'UNII-612BYT76F3', 'GTPL8946', 'SCHEMBL1035416', 'DTXSID601032323', 'BCP23709', 'CVB49803', 'EX-A2902', 'BDBM50051408', 'CS-3357', 'DB12059', 'SB16990', 'NCGC00485897-01', 'AC-35478', 'DA-15400', 'HY-15748', 'MS-25297', 'NS00072850', 'F85059', 'JNJ-40411813; ADX-71149', 'A894527', 'Q27895859', ""1'-Butyl-3'-chloro-4-phenyl-3,4,5,6-tetrahydro-2H,1 'H-[1,4']bipyridinyl-2'-one"", ""1'-Butyl-3'-chloro-4-phenyl-3,4,5,6-tetrahydro-2H,1'H-[1,4]bipyridinyl-2'-one"", 'JNJ-40411813; JNJ 40411813; ADX71149; ADX 71149; ADX-71149', 'ADX-71149ADX-71149', 'FT-0752754', '3-Chloro-1-butyl-4-(4-phenylpiperidino)pyridine-2(1H)-one', '1127498-03-6', 'JNJ-40411813', '1127498-03-6']"	344.165541	5.150370000000006	both	mcebio	pluskal_mce_1D3_G4_id
XCGYXEVLQIIEJH-UHFFFAOYSA-N	XCGYXEVLQIIEJH	CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O	CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O	BI-3812	['BI-3812', '2166387-64-8', 'CHEMBL4755229', '1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide', 'SCHEMBL20284237', 'AMY16876', 'BCP31903', 'EX-A2841', 'BDBM50546197', 's8735', 'AKOS040741329', 'SB40386', 'BI 3812; BI3812', 'AC-31571', 'MS-30157', 'HY-111381', 'CS-0040299', 'A935150', 'EN300-22885148', 'Z3417458909', '1-[5-chloro-4-({8-methoxy-1-methyl-3-[(methylcarbamoyl)methoxy]-2-oxo-1,2-dihydroquinolin-6-yl}amino)pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide', '1-[5-chloro-4-({8-methoxy-1-methyl-3-[(methylcarbamoyl)methoxy]-2-oxoquinolin-6-yl}amino)pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide', '1-[5-Chloro-4-({8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1,2-dihydro-6-quinolinyl}amino)-2-pyrimidinyl]-N,N-dimethyl-4-piperidinecarboxamide', '1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide', 'BI-3812', 'BI-3812', '2166387-64-8']	557.215345	0.5683200000000015	both	mcebio	pluskal_mce_1D3_G4_id
HELCSESNNDZLFM-UHFFFAOYSA-N	HELCSESNNDZLFM	O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1	O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1	4-IBP	['4-IBP', '155798-08-6', 'N-(1-benzylpiperidin-4-yl)-4-iodobenzamide', '155798-12-2', 'N-(N-Benzylpiperidin-4-yl)-4-iodobenzamide', 'N-(1-Benzyl-4-piperidinyl)-4-iodobenzamide', 'CHEMBL50112', 'Benzamide, 4-(iodo-125I)-N-[1-(phenylmethyl)-4-piperidinyl]- (9CI)', 'NSC667672', 'BPIBA', '4-IBP cpd', 'Tocris-0748', '(125I)-N-(N-Benzylpiperidin-4-yl)-4-iodobenzamide', 'SCHEMBL3366478', 'DTXSID80165969', 'CHEBI:114190', 'HELCSESNNDZLFM-UHFFFAOYSA-N', '4-(Iodo-125I)-N-(1-(phenylmethyl)-4-piperidinyl)benzamide', 'HMS3266P15', 'HMS3411F21', 'HMS3675F21', 'BCP29985', 'EX-A3242', 'BDBM50038419', 'MFCD00673910', 's6561', 'AKOS016607579', 'CS-5580', 'NSC 667672', 'NSC-667672', 'NCGC00024766-01', 'NCGC00024766-02', 'BS-15253', 'NCI60_023558', 'PD021943', 'DB-101407', 'HY-100155', 'N-(1-benzyl-4-piperidyl)-4-iodo-benzamide', 'A50802', 'N-(1-Benzyl-piperidin-4-yl)-4-iodo-benzamide', 'EN300-1700022', 'SR-01000597680', '4-iodo-N-[1-(phenylmethyl)-4-piperidinyl]benzamide', 'SR-01000597680-1', 'BRD-K62537556-001-01-7', 'Q27195285', 'Z32353734', '4IBP;4 IBP;BPIBA;N-(N-benzylpiperidin-4-yl)-4-iodobenzamide', '61V', '4-IBP-125I', '4-IBP', '4-IBP', '155798-08-6']	420.069861	3.5761800000000026	both	mcebio	pluskal_mce_1D3_G4_id
HLFQUUKVLVOMHH-UHFFFAOYSA-N	HLFQUUKVLVOMHH	O=C1CC(c2ccccc2)c2c(N1)n(-c1nc3ccccc3s1)nc2	O=C1CC(c2ccccc2)c2c(N1)n(-c1nc3ccccc3s1)nc2	Neurotoxin Inhibitor	['Neurotoxin Inhibitor', '951571-70-3', '1-(1,3-benzothiazol-2-yl)-4-phenyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one', 'HMS3533N19', 'BNB57170', 'AKOS005019364', 'CCG-197957', 'MS-25323', 'HY-112722', 'CS-0062900', 'E87841', 'Neurotoxin Inhibitor', 'Neurotoxin Inhibitor', '951571-70-3']	346.088832	2.847640000000001	missing	mcebio	pluskal_mce_1D3_G4_id
BEJJGVDFQORITE-UHFFFAOYSA-N	BEJJGVDFQORITE	CC1c2ccccc2CCN1c1c(Cl)c(=O)ss1	CC1c2ccccc2CCN1c1c(Cl)c(=O)ss1	RP-54745	['RP-54745', '135330-08-4', '4-Chloro-5-(3,4-dihydro-1-methyl-2(1H)-isoquinolinyl)-3H-1,2-dithiol-3-one', '4-Chloro-5-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-3H-1,2-dithiol-3-one', 'RP 54745', 'SCHEMBL4362761', 'rp54745', 'DTXSID70928964', 'BCP30814', '4-chloro-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)dithiol-3-one', 'AKOS037648630', 'CS-6750', 'BS-14946', 'HY-101716', 'RP 54745;RP-54745', 'D70078', '3H-1,2-Dithiol-3-one, 4-chloro-5-(3,4-dihydro-1-methyl-2(1H)-isoquinolinyl)-', 'RP-54745', 'RP-54745', '135330-08-4']	297.004884	4.356760000000002	positive	mcebio	pluskal_mce_1D3_G4_id
XWAONOGAGZNUSF-UHFFFAOYSA-N	XWAONOGAGZNUSF	Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1	Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1	Siramesine	"['Siramesine', '147817-50-3', 'Siramesine [INN]', ""1'-(4-(1-(4-fluorophenyl)-1H-indol-3-yl)butyl)-3H-spiro[isobenzofuran-1,4'-piperidine]"", '3IX8CWR24V', 'CHEMBL61479', ""Spiro[isobenzofuran-1(3H),4'-piperidine], 1'-[4-[1-(4-fluorophenyl)-1H-indol-3-yl]butyl]-"", ""1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]"", 'Lu-28-179', 'UNII-3IX8CWR24V', 'Siramesine(Lu 28-179)', 'Siramesine free base', 'SCHEMBL2090079', 'DTXSID90163810', 'EX-A355', 'XWAONOGAGZNUSF-UHFFFAOYSA-N', 'BCP08745', 'BDBM50035105', 'MFCD00912182', 'AKOS027251054', 'CS-1920', 'DB06555', 'NCGC00370727-06', 'HY-14221', 'NS00068590', 'A857438', 'Q7529961', ""1'-(4-(1-(p-Fluorophenyl)indol-3-yl)butyl)spiro(phthalan-1,4'-piperidine)"", 'Lu-28-179; Lu 28-179; Lu28-179; Lu-28179; Lu 28179; Lu28179', ""1''-{4-[1-(4-fluorophenyl)-1H-3-indolyl]butyl}spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]"", ""1''-{4-[1-(4-fluorophenyl)-1H-3-indolyl]butyl}spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)](Lu 28-179)"", ""1'-[4-[1-(4-fluorophenyl)-1H-indole-3-yl]-1-butyl]-spiro[isobenzofuran-1(3H),4'-piperidine]"", 'Lu 28-179', 'A13036', '224177-60-0', 'Siramesine (hydrochloride)', 'Siramesine hydrochloride', 'Siramesine HCl', 'SiraMesine, Lu-28-179', '39CG1EG1SS', 'Siramesine (lu-28-179)', ""1'-(4-(1-(4-Fluorophenyl)-1H-indol-3-yl)butyl)-3H-spiro[isobenzofuran-1,4'-piperidine] hydrochloride"", ""1/'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4/'-piperidine];hydrochloride"", ""Spiro(isobenzofuran-1(3H),4'-piperidine), 1'-(4-(1-(4-fluorophenyl)-1H-indol-3-yl)butyl)-, hydrochloride (1:1)"", 'Lu 28-179 hydrochloride', 'Siramesine-hydrochloride', 'UNII-39CG1EG1SS', 'SCHEMBL7495013', 'BCP27822', 'HY-14221A', 'MFCD28144522', 's6756', 'AKOS026750245', ""1'-[4-[1-(4-Fluorophenyl)-1H-indol-3-yl]butyl]spiro[isobenzofuran-1(3H),4'-piperidine] monohydrochloride"", ""1'-[4-[1-(4-fluorophenyl)-1H-indole-3-yl]-1-butyl]-spiro[isobenzofuran-1(3H),4'-piperidine], hydrochloride"", 'AC-33188', 'AS-35113', 'I1090', 'A857329', 'Lu 28-179;Lu-28-179;Lu 28-179 hydrochloride', ""1'-(4-(1-(4-Fluorophenyl)-1H-indol-3-yl)butyl)-3H-spiro[isobenzofuran-1,4'-piperidine]hydrochloride"", ""1'-[4-[1-(4-Fluorophenyl)-1H-indol-3-yl]butyl]spiro[isobenzofuran-1(3H),4'-piperidine hydrochloride"", ""1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine];hydrochloride"", ""1'-{4-[1-(4-fluorophenyl)-1H-indol-3-yl]butyl}-3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride"", 'Lu 28-179 (hydrochloride)', 'Siramesine', 'Siramesine (hydrochloride)', '224177-60-0']"	454.242042	5.831240000000006	positive	mcebio	pluskal_mce_1D3_G4_id
LIBVHXXKHSODII-UHFFFAOYSA-N	LIBVHXXKHSODII	O=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(Cl)c(Cl)cc3)C3CCCCC3)ccc(O)c2N1	O=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(Cl)c(Cl)cc3)C3CCCCC3)ccc(O)c2N1	AZ505	['AZ505', '1035227-43-0', 'AZ-505', 'AZ 505', 'N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide', 'CHEMBL2169920', 'N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2-((2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethyl)amino)ethyl)propanamide', 'N-cyclohexyl-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)propanamide', 'N-Cyclohexyl-N~3~-[2-(3,4-Dichlorophenyl)ethyl]-N-(2-{[2-(5-Hydroxy-3-Oxo-3,4-Dihydro-2h-1,4-Benzoxazin-8-Yl)ethyl]amino}ethyl)-Beta-Alaninamide', 'AZ505 free base', 'GTPL7021', 'SCHEMBL3598040', 'CHEBI:228259', 'BCP20970', 'EX-A2380', 'AZ505;AZ 505', 'BDBM50396022', 'NSC780404', 'CS-1735', 'NSC-780404', 'NCGC00378958-02', 'AC-35774', 'HY-15226', 'MS-30384', 'C14051', 'Q27074673', 'N-CYCLOHEXYL-3-{[2-(3,4-DICHLOROPHENYL)ETHYL]AMINO}-N-(2-{[2-(5-HYDROXY-3-OXO-2,4-DIHYDRO-1,4-BENZOXAZIN-8-YL)ETHYL]AMINO}ETHYL)PROPANAMIDE', 'N-cyclohexyl-N(3)-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide', 'NH5', 'J3.616.679G', '1035227-44-1', 'AZ505 (ditrifluoroacetate)', 'AZ505 ditrifluoroacetate', 'AZ-505 ditrifluoroacetate', 'N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid', 'AZ 505 ditrifluoroacetate;AZ-505 ditrifluoroacetate', 'SCHEMBL3596428', 'HMS3745M21', 'BCP29703', 'HY-15226A', 'CS-1734', 'MS-31485', 'A13169', 'C71147', 'AZ-505 ditrifluoroacetate;AZ 505 ditrifluoroacetate;AZ505 2TFA salt ; AZ 505 2TFA salt ; AZ-505 2TFA salt', 'N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2-((2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethyl)amino)ethyl)propanamide bis(2,2,2-trifluoroacetate)', 'N-Cyclohexyl-3-(3,4-dichlorophenethylamino)-N-(2-(2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b]-[1,4]oxazin-8-yl)ethylamino)ethyl)propanamide bis(trifluoroacetic acid)', 'N-cyclohexyl-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)propanamide; bis(trifluoroacetic acid)', 'AZ505', 'AZ505 (ditrifluoroacetate)', '1035227-44-1']	576.227011	3.130850000000001	both	mcebio	pluskal_mce_1D3_G4_id
NLAXTZPUTNGRDU-UHFFFAOYSA-N	NLAXTZPUTNGRDU	CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1	CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1	Tenovin-3	['Tenovin-3', '1011301-27-1', 'N-((4-aminophenyl)carbamothioyl)-4-(tert-butyl)benzamide', 'Benzamide, N-[[(4-aminophenyl)amino]thioxomethyl]-4-(1,1-dimethylethyl)-', '1-(4-Amino-phenyl)-3-(4-tert-butyl-benzoyl)-thiourea', 'N-[(4-aminophenyl)carbamothioyl]-4-tert-butylbenzamide', 'QC-514', 'Tenovin3', 'SCHEMBL907336', 'CHEMBL2041442', 'DTXSID10647243', 'EX-A264', 'NLAXTZPUTNGRDU-UHFFFAOYSA-N', 'BCP08754', 'MFCD25976437', 's2176', 'AKOS025122815', 'CS-5581', 'AS-16829', 'DA-48392', 'HY-19339', 'A921711', 'J-690007', '1-(4-AMINOPHENYL)-3-(4-TERT-BUTYLBENZOYL)THIOUREA', 'N-{[(4-aminophenyl)amino]carbonothioyl}-4-tert-butylbenzamide', 'Tenovin 3', 'FT-0723797', 'A13727', 'Tenovin-3', 'Tenovin-3', '1011301-27-1']	327.140533	2.8224600000000004	positive	mcebio	pluskal_mce_1D3_G5_id
KHKGTPJPBOQECW-UHFFFAOYSA-N	KHKGTPJPBOQECW	CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	DCPIB	['DCPIB', '82749-70-0', '4-((2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)butanoic acid', '4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid', '4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]butanoic Acid', 'CHEMBL152557', 'GTPL4174', 'SCHEMBL11025104', 'CHEBI:91677', 'DTXSID90435165', 'KHKGTPJPBOQECW-UHFFFAOYSA-N', 'HMS3268C07', 'HMS3412J03', 'HMS3676J03', 'BCP30868', '4-(2-butyl-6,7-dichlor-2-cyclopentyl-indan-1-on-5-yl) oxybutyric acid', 'AKOS024456655', 'AT39417', 'DCPIB is known as VRAC/VSAC blocker.', 'NCGC00092283-01', 'NCGC00092283-02', 'AS-82220', 'HY-103371', 'CS-0027766', 'E0001', 'BRD-A39255369-001-01-5', 'Q27077004', 'Dcpib;4-(2-butyl-6,7-dichlor-2-cyclopentyl-indan-1-on-5-yl) oxybutyric acid', '(+) 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]butanoic acid', '(-) 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]butanoic acid', '4-[(2-Butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]butanoic acid', 'DCPIB', 'DCPIB', '82749-70-0']	426.136465	5.770770000000006	positive	mcebio	pluskal_mce_1D3_G5_id
YNANGXWUZWWFKX-UHFFFAOYSA-N	YNANGXWUZWWFKX	COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1	COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1	4,4'-Dimethoxybenzil	"[""4,4'-Dimethoxybenzil"", '1226-42-2', 'p-Anisil', 'Anisil', '1,2-bis(4-methoxyphenyl)ethane-1,2-dione', 'Ethanedione, bis(4-methoxyphenyl)-', 'Bis(4-methoxyphenyl)ethanedione', '1,2-ethanedione, 1,2-bis(4-methoxyphenyl)-', ""p,p'-Dimethoxybenzil"", 'MFCD00008405', '1,2-Bis(4-methoxyphenyl)-1,2-ethanedione', 'NSC-19218', 'bis(4-methoxyphenyl)ethane-1,2-dione', '1,2-bis(4-methoxyphenyl)-ethane-1,2-dione', 'Di-p-anisoyl', ""4,4/'-Dimethoxybenzil"", 'EINECS 214-960-5', 'NSC 19218', ""4,4'-dimethoxybibenzoyl"", ""4,4\\'-Dimethoxybenzil"", 'AI3-51933', ""4,4'-Dimethoxydibenzoyl"", '1,2-Ethanedione,1,2-bis(4-methoxyphenyl)-', 'Benzil-based compound, 21', 'JMC505727 Compound 2', 'SCHEMBL557152', ""4,4'-Dimethoxybenzil, 98%"", 'CHEMBL191513', 'DTXSID3061631', 'BDBM22743', '98DR7869CR', 'HMS3749O05', 'BCP26051', 'NSC19218', 'NSC602910', 'STL444351', 'AKOS000120033', 'CCG-267155', 'CS-7785', 'NSC-602910', 'BP-13430', 'CS-12384', 'SY048227', 'DB-041676', 'HY-103610', 'A1028', 'EU-0000057', 'NS00023994', 'S5310', 'EN300-16758', '1,2-Bis(4-methoxyphenyl)-1,2-ethanedione #', 'F16181', 'AE-641/01115007', 'SR-01000388833', 'p-Anisil;1,2-bis(4-methoxyphenyl)ethane-1,2-dione', 'SR-01000388833-1', 'W-108428', 'Z56766549', 'InChI=1/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H', '4,4-Dimethoxybenzil', ""4,4'-Di methoxy benzil"", 'FT-0622402', ""4,4'-Dimethoxybenzil"", ""4,4'-Dimethoxybenzil"", '1226-42-2']"	270.089209	1.73516	missing	mcebio	pluskal_mce_1D3_G5_id
QLYKJCMUNUWAGO-GAJHUEQPSA-N	QLYKJCMUNUWAGO	CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1	C[C@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	Taranabant	['Taranabant', '701977-09-5', 'MK-0364', 'MK 0364', 'MK0364', 'Taranabant (MK-0364)', 'N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[(5-(trifluoromethyl)pyridin-2-yl)oxy]propanamide( MK 0364)', 'Tranabant (MK-0364)', 'MK-0634', 'CHEMBL220360', '1204240-86-7', 'X9U622S114', 'N-((2S,3S)-4-(4-Chlorophenyl)-3-(3-cyanophenyl)butan-2-yl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanamide', 'N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanamide', 'Propanamide, N-((1S,2S)-3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl)-2-methyl-2-((5-(trifluoromethyl)-2-pyridinyl)oxy)-', 'Taranabant [USAN]', 'Taranabant racemate', 'Taranabant (racemate)', 'MK-0364 racemate', 'N-((1S,2S)-3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanamide', 'N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[[5-(trifluoromethyl)pyridin-2-yl]oxy]propanamide', 'N-[(2s,3s)-4-(4-Chlorophenyl)-3-(3-Cyanophenyl)butan-2-Yl]-2-Methyl-2-{[5-(Trifluoromethyl)pyridin-2-Yl]oxy}propanamide', 'Taranabant [USAN:INN]', 'Taranbant', 'UNII-X9U622S114', '701977-00-6', 'n-[(1s,2s)-3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide', 'TARANABANT [INN]', 'Taranabant (USAN/INN)', 'TARANABANT [WHO-DD]', 'N-(3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanamide', 'SCHEMBL304925', 'GTPL9231', 'DTXSID60220464', 'CHEBI:177607', 'QLYKJCMUNUWAGO-GAJHUEQPSA-N', 'BCP21059', 'BDBM50200841', 'AKOS005145560', 'CS-0289', 'DB06624', 'NCGC00378803-02', 'HY-10013', 'MS-29577', 'NS00071837', 'D09009', 'E98795', 'Q7685387', '7DY', 'N-[(1S,2S)-3-(4-Chloro-phenyl)-2-(3-cyano-phenyl)-1-methyl-propyl]-2-methyl-2-(5-trifluoromethyl-pyridin-2-yloxy)-propionamide', 'N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[(5-(trifluoromethyl)pyridin-2-yl)oxy]propanamide(mk 0364)', 'N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(triluoromethyl)pyridin-2-yl]oxypropanamide', 'Taranabant', 'Taranabant', '701977-09-5']	515.158739	5.6328300000000056	both	mcebio	pluskal_mce_1D3_G5_id
WZDNKHCQIZRDKW-UHFFFAOYSA-N	WZDNKHCQIZRDKW	COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1	COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1	ELQ-300	['ELQ-300', '1354745-52-0', 'ELQ300', '6-chloro-7-methoxy-2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)quinolin-4(1H)-one', 'BRC5YE92RX', '6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one', '6-Chloro-7-methoxy-2-methyl-3-{4-[4-(trifluoromethoxy)phenoxy]phenyl}quinolin-4(1H)-one', '6-Chloro-7-methoxy-2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)-4(1H)-quinolinone', '4(1H)-Quinolinone, 6-chloro-7-methoxy-2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)-', '4(1H)-Quinolinone, 6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-', '6-chloro-7-methoxy-2-methyl-3-{4-[4-(trifluoromethoxy)phenoxy]phenyl}-1H-quinolin-4-one', 'UNII-BRC5YE92RX', 'Endochin-like quinolone-300', 'SCHEMBL1394397', 'CHEMBL2431810', 'GTPL10021', 'DTXSID001045320', 'BCP30856', 'ELQ300;  ELQ 300', 'SB17071', 'BS-45982', 'HY-13836', 'CS-0007966', 'N17034', 'Q15410945', '6-chloro-7-methoxy-2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy) phenyl) quinolin-4(1H)-one', '6-Chloro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxyquinoline-4(1H)-one', 'ELQ-300', 'ELQ-300', '1354745-52-0']	475.07982	5.043520000000004	both	mcebio	pluskal_mce_1D3_G5_id
VFSUUTYAEQOIMW-UHFFFAOYSA-N	VFSUUTYAEQOIMW	CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2)C(=O)c2c(Cl)c3ccccc3s2)CC1	CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2)C(=O)c2c(Cl)c3ccccc3s2)CC1	912545-86-9	['912545-86-9', 'SAG', 'smoothened agonist', 'sag (smo-agonist)', 'Sag (smo agonist)', 'SAG (Smo agonist) free base', '(Rac)-SAG', 'SAG dihydrochloride', '4XN97SZK4J', 'Sag (cyclopamine antagonist)', '3-chloro-N-((1r,4r)-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide', 'CHEMBL1221983', 'CHEMBL2160033', '912545-86-9 (free base)', '3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide', '364590-63-6', '3-Chloro-N-(trans-4-(methylamino)cyclohexyl)-N-((3-(4-pyridinyl)phenyl)methyl)benzo(b)thiophene-2-carboxamide', '3-Chloro-N-(trans-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide', '3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide', 'Benzo(b)thiophene-2-carboxamide, 3-chloro-N-(trans-4-(methylamino)cyclohexyl)-N-((3-(4-pyridinyl)phenyl)methyl)-', 'N-(3-(Pyridin-4yl)benzyl)-3-chloro-N-(4-(trans-methylamino)cyclohexyl)benzo[b] thiophene-2-carboxamide', '3-Chloro-N-(4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide', 'Smoothened Agonist (SAG)', 'C28H28ClN3OS', 'SAG free base', '912545-86-9(free base)', 'V0S', '3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide', 'SMO agonist (SAG)', 'UNII-4XN97SZK4J', 'SAG1.3', 'SCHEMBL8437026', 'SCHEMBL10029769', 'SCHEMBL14707297', 'GTPL10327', 'DTXSID80415294', 'EX-A569', 'CHEBI:138438', 'BCP14694', 'Smoothened Agonist (SAG) free base', 'BDBM50393847', 'BDBM50393851', 'HB3107', 'HY-12848A', 'MFCD22581513', 'AKOS025142011', 'AKOS026750207', 'SAG dihydrochloride, >=98% (HPLC)', 'compound 22 [PMID: 12391318]', 'NCGC00347954-01', 'NCGC00384168-03', 'AC-33071', 'AS-35219', 'HY-12848', 'CS-0062652', 'FT-0674498', 'Q15410188', '3-chloro-N-[4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide', '3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide dihydrochloride', '3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide', 'DA-40627', 'N-[4-(Methylamino)cyclohexyl]-N-[3-(4-pyridyl)benzyl]-3-chlorobenzo[b]thiophene-2-carboxamide', '2095432-58-7', 'SAG (hydrochloride)', 'SAG HCl', 'SAG hydrochloride', 'Smoothened Agonist (SAG) HCl', '2095432-58-7 (HCl)', 'Smoothened Agonist HCl', '3-chloro-N-((1r,4r)-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide hydrochloride', 'EX-A3560', 'HY-12848B', 's7779', 'CCG-269891', 'BS-15822', 'CS-0077064', 'D84059', 'SAG hydrochloride (912545-86-9(free base))', 'A924924', '3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;hydrochloride', 'Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]-, hydrochloride', 'rel-3-Chloro-N-((1r,4r)-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide hydrochloride', '912545-86-9', 'SAG (hydrochloride)', '2095432-58-7']	489.164161	5.871840000000005	positive	mcebio	pluskal_mce_1D3_G5_id
YCBAQKQAINQRFW-UGSOOPFHSA-N	YCBAQKQAINQRFW	CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21	C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2c(cccn2)-c2ccccc21	Crenigacestat	['Crenigacestat', '1421438-81-4', 'LY3039478', 'LY-3039478', 'Crenigacestat [USAN]', '4,4,4-Trifluoro-N-((S)-1-(((S)-5-(2-hydroxyethyl)-6-oxo-6,7-dihydro-5H-benzo[d]pyrido[2,3-b]azepin-7-yl)amino)-1-oxopropan-2-yl)butanamide', 'JSMD194', 'JSMD-194', '4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide', 'Butanamide, N-((1S)-2-(((7S)-6,7-dihydro-5-(2-hydroxyethyl)-6-oxo-5H-pyrido(3,2-a)(3)benzazepin-7-yl)amino)-1-methyl-2-oxoethyl)-4,4,4-trifluoro-', '923X28214S', 'butanamide, n-[(1s)-2-[[(7s)-6,7-dihydro-5-(2-hydroxyethyl)-6-oxo-5h-pyrido[3,2-a][3]benzazepin-7-yl]amino]-1-methyl-2-oxoethyl]-4,4,4-trifluoro-', 'UNII-923X28214S', 'CRENIGACESTAT [INN]', 'Crenigacestat (USAN/INN)', 'LY3039478(Crenigacestat)', 'CRENIGACESTAT [WHO-DD]', 'CHEMBL2338397', 'SCHEMBL14657256', 'GTPL11359', 'YCBAQKQAINQRFW-UGSOOPFHSA-N', 'YCBAQKQAINQRFW-UGSOOPFHSA-O', 'HMS3886L11', 'EX-A1983', 'MFCD26142650', 'NSC787253', 'AKOS025291098', 'CCG-269391', 'CS-5807', 'DB12050', 'NSC-787253', '4,4,4-Trifluoro-N-((2S)-1-(((7S)-5-(2-hydroxyethyl)-6-oxo-6,7-dihydro-5H-pyrido(3,2-a)(3)benzazepin-7-yl)amino)-1-oxo-2-propanyl)butanamide', 'AC-32768', 'HY-12449', 'MS-28551', 'LY 3039478', 'NS00073070', 'S7169', 'D11151', 'Q27271466', '4,4,4-TRIFLUORO-N- ((1S)-2-(((7S)-5-(2-HYDROXYETHYL)-6-OXO-7H-PYRIDO(2,3-D)(3)BENZAZEPIN-7-YL)AMINO)-1-METHYL-2-OXO-ETHYL)BUTANAMIDE', '4,4,4-TRIFLUORO-N-((2S)-1-(((7S)-5-(2-HYDROXYETHYL)-6-OXO-6,7-DIHYDRO-5H-PYRIDO(3,2-A)(3)BENZOXAZEPIN-7-YL)AMINO)-1-OXOPROPAN-2-YL)BUTANAMIDE', '4,4,4-Trifluoro-N-((S)-1-(((S)-5-(2-hydroxyethyl)-6-oxo-6,7-dihydro-5H-benzo[d]pyrido[2,3-b] azepin-7-yl)amino)-1-oxopropan-2-yl)butanamide', 'N-[(2S)-1-{[(7S)-5-(2-Hydroxyethyl)-6-oxo-6,7-dihydro-5H-pyrido[3,2-a][3]benzazepin-7-yl]amino}-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide', 'A13544', 'Crenigacestat', 'Crenigacestat', '1421438-81-4']	464.16714	1.27666	both	mcebio	pluskal_mce_1D3_G5_id
PNGZPTUFKSLWEZ-UHFFFAOYSA-N	PNGZPTUFKSLWEZ	Cc1c(CCC(=O)O)ccc(OCc2nc(-c3ccccc3Cl)cs2)c1	Cc1c(CCC(=O)O)ccc(OCc2nc(-c3ccccc3Cl)cs2)c1	GPR120 modulator 2	['GPR120 modulator 2', '1050506-87-0', 'Benzenepropanoic acid, 4-[[4-(2-chlorophenyl)-2-thiazolyl]methoxy]-2-methyl-', '3-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenyl]propanoic acid', '3-(4-{[4-(2-CHLOROPHENYL)-1,3-THIAZOL-2-YL]METHOXY}-2-METHYLPHENYL)PROPANOIC ACID', 'SCHEMBL13484553', 'DTXSID30648434', 'AKOS030526227', 'CS-0759', 'HY-50172', 'MS-26424', 'F84833', 'A921948', 'GPR120 modulator 2', 'GPR120 modulator 2', '1050506-87-0']	387.069592	4.361560000000003	positive	mcebio	pluskal_mce_1D3_G5_id
UQTPDWDAYHAZNT-AWEZNQCLSA-N	UQTPDWDAYHAZNT	CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1	C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1	ilginatinib	"['ilginatinib', 'NS-018', '1239358-86-1', '56R994WX4L', 'UNII-56R994WX4L', 'CHEMBL4303389', '6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine', ""(S)-N-(1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N'-(pyrazin-2-yl)pyridine-2,6-diamine"", '2,6-Pyridinediamine, N2-((1S)-1-(4-fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-', '(S)-N2-(1-(4-fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine', '(S)-N2-[1-(4-fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine', 'ILGINATINIB [INN]', 'GTPL7839', 'SCHEMBL14954406', 'UQTPDWDAYHAZNT-AWEZNQCLSA-N', 'DTXSID201115696', 'NS018', 'BDBM50595922', 'HY-19631A', 'NS-018NS-018', 'AKOS030526348', 'CS-5358', 'DB12784', 'MS-26478', 'NS00072915', 'F85341', 'A922051', 'Q27088043', '(S)-N2-[1-(4-fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2yl)pyridine-2,6-diamine', '-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine', '1526932-96-6', 'N2-[(1S)-1-(4-Fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine', 'N2-[(1S)-1-(4-Fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-2,6-pyridinediamine', 's59', 'ilginatinib', 'Ilginatinib', '1239358-86-1']"	389.176422	2.751340000000001	both	mcebio	pluskal_mce_1D3_G5_id
AEZPAUSGTAHLOQ-UHFFFAOYSA-N	AEZPAUSGTAHLOQ	Oc1ccc(-c2c3nc(C(F)(F)F)cc(C(F)(F)F)n3nc2-c2ccccc2)cc1	Oc1ccc(-c2c3nc(C(F)(F)F)cc(C(F)(F)F)n3nc2-c2ccccc2)cc1	PHTPP	['PHTPP', '805239-56-9', '4-[2-PHENYL-5,7-BIS(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]PHENOL', '4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol', 'NN82CVN36N', '4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo(1,5-a)pyrimidin-3-yl)phenol', 'Phenol, 4-(2-phenyl-5,7-bis(trifluoromethyl)pyrazolo(1,5-a)pyrimidin-3-yl)-', 'PHTPP?', 'UNII-NN82CVN36N', 'CHEMBL191066', 'GTPL3461', 'SCHEMBL15556029', 'BDBM19452', 'C20H11F6N3O', 'CHEBI:93344', 'Pyrazolo[1,5-a]pyrimidine, 2a', 'DTXSID10458573', 'AEZPAUSGTAHLOQ-UHFFFAOYSA-N', 'HMS3269L05', 'HMS3413P09', 'HMS3677P09', 'BCP29119', 'EX-A3507', 'PHTPP, >=98% (HPLC)', 'HB2503', 's8686', '4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]-pyrimidin-3-yl]phenol', 'AKOS024457227', 'CCG-268920', 'NCGC00167819-01', 'BS-17633', 'HY-103456', 'CS-0027927', 'C76580', 'BRD-K76568384-001-01-4', 'Q27088370', '4-(2-Phenyl-5,7-bis-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-phenol', 'DB-218648', 'PHTPP', 'PHTPP', '805239-56-9']	423.080631	4.2604200000000025	missing	mcebio	pluskal_mce_1D3_G5_id
RCSLGYIVHUXZCI-UHFFFAOYSA-N	RCSLGYIVHUXZCI	NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1	NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1	1430218-51-1	['1430218-51-1', 'VI 16832', 'VI16832', '2-[4-(2-Aminoethoxy)anilino]-8-(2-bicyclo[2.2.1]heptanyl)pyrido[2,3-d]pyrimidin-7-one', 'SCHEMBL14873890', 'BCP28715', 'AKOS040742817', 'CS-8055', 'HY-18623', 'MS-26535', 'VI 16832;VI-16832', 'G14463', '2-(4-(2-aminoethoxy)phenylamino)-8-(bicyclo[2.2.1]heptan-2-yl)pyrido[2,3-d]pyrimidin-7(8H)-one', 'CID 89510076', '1430218-51-1', 'VI 16832', '1430218-51-1']	391.200825	2.48154	positive	mcebio	pluskal_mce_1D3_G6_id
CAGLGYNQQSIUGX-SDBHATRESA-N	CAGLGYNQQSIUGX	OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O	Kinetin riboside	['Kinetin riboside', '4338-47-0', '6-Furfurylaminopurine riboside', 'N6-Furfuryladenosine', 'Ribosylkinetin', 'CHEMBL411066', 'MFCD00037987', '(2R,3R,4S,5R)-2-(6-((Furan-2-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'NSC 120958', 'N-(2-Furanylmethyl)adenosine', 'N(sup 6)-Furfuryladenosine', 'EINECS 224-389-3', 'BRN 0059588', 'N6-(2-Furanyl-methyl)adenosine', 'N-(2-Furanylmethyl)-1H-purin-6-amine riboside', 'Kinetin-9-riboside', 'Spectrum_001277', 'SpecPlus_000551', 'Spectrum2_001453', 'Spectrum3_001101', 'Spectrum4_001930', 'Spectrum5_000687', 'BSPBio_002802', 'KBioGR_002280', 'KBioSS_001757', '4-26-00-03686 (Beilstein Handbook Reference)', 'MLS002207023', '(-)-KINETIN RIBOSIDE', 'DivK1c_006647', 'SPBio_001345', 'SCHEMBL3190252', 'N6-(2-furanylmethyl)-adenosine', 'CHEBI:95050', 'KBio1_001591', 'KBio2_001757', 'KBio2_004325', 'KBio2_006893', 'KBio3_002022', 'DTXSID20874669', '(2R,3R,4S,5R)-2-(6-(furan-2-ylmethylamino)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol', 'BDBM50241447', 'CCG-38867', 'AKOS024282559', 'CS-6377', 'SDCCGMLS-0066656.P001', '(2R,3R,4S,5R)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3R,4S,5R)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol', '(3S,2R,4R,5R)-5-{6-[(2-furylmethyl)amino]purin-9-yl}-2-(hydroxymethyl)oxolane- 3,4-diol', 'SMP1_000170', 'NCGC00017361-02', 'NCGC00017361-03', 'NCGC00017361-04', 'NCGC00142491-01', 'NCGC00142491-02', 'NCGC00142491-03', 'AS-76879', 'SMR001223878', 'HY-101055', 'F12926', 'SR-05000002609', 'SR-05000002609-1', 'BRD-K94325918-001-02-0', 'BRD-K94325918-001-05-3', 'Q27166818', 'Kinetin riboside, proapoptotic anitproliferative plant growth regulator', '(2R,3R,4S,5R)-2-[6-(2-furanylmethylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3R,4S,5R)-2-(6-(furan-2-ylmethylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Kinetin riboside', 'Kinetin riboside', '4338-47-0']	347.122969	-1.22084	both	mcebio	pluskal_mce_1D3_G6_id
XBNRCMFFZFCWMH-UHFFFAOYSA-N	XBNRCMFFZFCWMH	CCOCCOc1ccccc1C(N)=O	CCOCCOc1ccccc1C(N)=O	Etosalamide	['Etosalamide', '15302-15-5', 'ethosalamide', '2-(2-ethoxyethoxy)benzamide', 'o-(2-Ethoxyethoxy)benzamide', 'Etosalamide [INN]', '1PU994YJUH', 'Etosalamid', 'Ethosalamide?', 'Ethosalamide; Benzamide, 2-(2-ethoxyethoxy)-; Benzamide, o-(2-ethoxyethoxy)- ; Ethosalamide; o-(2-Ethoxyethoxy)benzamide', 'Etosalamide [INN:BAN]', 'UNII-1PU994YJUH', 'ETOSALAMIDE [WHO-DD]', 'o-(2-Ethoxyethoxy)benzamide.', 'SCHEMBL2109187', 'CHEMBL2104260', 'DTXSID70934666', 'BCP32680', 'HY-B1015', 's6802', 'AKOS030526102', 'CCG-213900', 'CS-4528', 'BS-15173', 'NS00126548', '2-(2-Ethoxyethoxy)benzene-1-carboximidic acid', 'D81909', 'AB01563362_01', 'SR-01000944263', 'SR-01000944263-1', 'Q27252729', 'Etosalamide', 'Etosalamide', '15302-15-5']	209.105193	0.6836800000000002	positive	mcebio	pluskal_mce_1D3_G6_id
XXRVYAFBUDSLJX-UHFFFAOYSA-N	XXRVYAFBUDSLJX	CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1	CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1	Etofibrate	['Etofibrate', '31637-97-5', 'Etofibrate [INN]', '2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate', '23TF67G79M', 'Etofibrate (INN)', 'Lipo-Merz', '2-((2-(4-chlorophenoxy)-2-methylpropanoyl)oxy)ethyl nicotinate', '2-Hydroxyethyl nicotinate 2-(p-chlorophenoxy)-2-methylpropionate (ester)', 'Etofibrato', 'Etofibratum', '2-(2-(4-chlorophenoxy)-2-methylpropanoyloxy)ethyl nicotinate', 'Etofibratum [INN-Latin]', 'Etofibrato [INN-Spanish]', 'EINECS 250-743-1', 'UNII-23TF67G79M', 'Ethofibrate?', 'ETOFIBRATE [MI]', 'ETOFIBRATE [MART.]', 'SCHEMBL3122', '3-Pyridinecarboxylic acid, 2-[2-(4-chlorophenoxy)-2-methyl-1-oxopropoxy]ethyl ester', 'ETOFIBRATE [WHO-DD]', 'MLS006010106', 'Etofibrate, analytical standard', 'CHEMBL358150', 'DTXSID80185521', 'CHEBI:135535', 'XXRVYAFBUDSLJX-UHFFFAOYSA-N', 'HMS3652N04', 'BCP07572', 'HY-A0127', 'MFCD00865727', '2-(p-Chlorophenoxy)-2-methylpropionic acid 2-(nicotinoyloxy)ethyl ester', 'AKOS025311314', 'CCG-268206', 'DB08983', '121GE005', 'AC-23121', 'AS-16847', 'SMR002529563', 'CS-0017444', 'E1359', 'NS00005283', 'S4264', 'SW219681-1', 'D07187', 'T72280', 'Q-201101', 'Q4116990', 'ethofibrate', 'FT-0660287', 'Etofibrate', 'Etofibrate', '31637-97-5']	363.08735	2.775480000000001	positive	mcebio	pluskal_mce_1D3_G6_id
FXJNAOPQWIPEMZ-FUHIMQAGSA-N	FXJNAOPQWIPEMZ	CCc1[n+](C)c2ccccc2n1CC(=O)OC1CC(C)CCC1C(C)C	CCc1[n+](C)c2ccccc2n1CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	CHEMBL4803823	['CHEMBL4803823', 'SCHEMBL26812177', '2101315-36-8', 'Gboxin', 'Gboxin chloride', '[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate;chloride', '2-ethyl-1-methyl-3-[2-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-2-oxoethyl]-1H-benzimidazolium, monochloride', '2-Ethyl-1-(2-(((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl)oxy)-2-oxoethyl)-3-methyl-1H-benzo[d]imidazol-3-ium chloride', '2-Ethyl-3-(2-(((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl)oxy)-2-oxoethyl)-1-methyl-1H-benzo[d]imidazol-3-ium chloride', 'CHEMBL4792572', 'EX-A3019', 'AC-36297', 'BG168557', 'MS-26587', 'HY-111651', 'CS-0089212', '2-ethyl-3-methyl-1-(2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-1H-1,3-benzodiazol-3-ium chloride', 'CHEMBL4803823', 'Gboxin', '2101315-36-8']	357.253655	3.549070000000003	positive	mcebio	pluskal_mce_1D3_G6_id
XGIYOABXZNJOHV-APIYUPOTSA-N	XGIYOABXZNJOHV	CCC1C(O)C2C3CCC(C(C)CCOS(=O)(=O)O)C3(C)CCC2C2(C)CCC(O)CC12	CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12	INT-767	['INT-767', 'CHEMBL3306873', 'SCHEMBL21743008', 'Sulfuric acid 3alpha,7alpha-dihydroxy-6alpha-ethyl-24-nor-5beta-cholane-23-yl ester', '1000403-03-1', 'INT-767', 'INT-767', '1000403-03-1']	472.28586	4.458700000000005	both	mcebio	pluskal_mce_1D3_G6_id
PYMYPHUHKUWMLA-WDCZJNDASA-N	PYMYPHUHKUWMLA	O=CC(O)C(O)C(O)CO	O=C[C@@H](O)[C@H](O)[C@H](O)CO	D-(-)-Arabinose	['D-(-)-Arabinose', '10323-20-3', '(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal', 'DL-Arabinose', 'Arabinose, D-', '(-)-Arabinose', '147-81-9', 'Arabinose,d', 'beta-D-(-)-Arabinose', 'aldehydo-D-arabinose', 'F0W6ETZ4E5', 'AI3-18439', 'DTXSID8041610', 'CHEBI:46983', '509X20752R', 'C5H10O5', 'Arabinose, DL-', '(+-)-Arabinose', 'UNII-F0W6ETZ4E5', 'D-aArabinose', 'D-rabinose', 'UNII-509X20752R', 'D-()-Arabinose', 'EINECS 205-699-8', 'EINECS 233-708-5', 'EINECS 243-619-3', 'D-Arabinose (9CI)', 'ARABINOSE D-FORM', 'ARABINOSE [MI]', 'ARABINOSE [INCI]', 'aldehydo-D-arabino-pentose', 'Arabinose, D- (8CI)', 'ARABINOSE [USP-RS]', 'SCHEMBL18363', 'ARABINOSE D-FORM [MI]', 'CHEMBL500808', 'ARABINOSE, (+/-)-', 'DTXSID70858954', 'DTXCID301324371', 'HY-N0059', 'HY-N2353', 'Tox21_301533', 'AKOS006343696', 'AKOS015855459', 'AM83955', 'CS-W008725', '()-rabinose; DL-rabinose; dl-rabinose', 'NCGC00255695-01', 'AC-32132', 'BS-10023', 'CAS-147-81-9', 'DB-007394', 'DB-230285', 'A0513', 'A0514', 'CS-0022535', 'NS00079265', 'EN300-135943', 'F10533', 'A800696', 'J-519845', 'Q63398845', '(2R,4S,5R)-tetrahydropyran-2,3,4,5-tetrol;D-Arabinose', 'Anhydroarabinose', 'D(-)-PECTINOSE', 'WURCS=2.0/1,1,0/[o122h]/1/', 'D-arabinose', 'D-(-)-Arabinose', 'D-arabinose', '10323-20-3']	150.052823	-2.7397000000000005	negative	mcebio	pluskal_mce_1D3_G6_id
WZDPZKPHVNFUKB-UHFFFAOYSA-N	WZDPZKPHVNFUKB	Cc1ccc(S(=O)(=O)ONC(=O)OC(C)(C)C)cc1	Cc1ccc(S(=O)(=O)ONC(=O)OC(C)(C)C)cc1	105838-14-0	['105838-14-0', 'N-Boc-O-tosyl hydroxylamine', 'TERT-BUTYL TOSYLOXYCARBAMATE', 'Carbamic acid, [[(4-methylphenyl)sulfonyl]oxy]-, 1,1-dimethylethyl ester', 'N-Boc-O-tosylhydroxylamine', 'tert-butyl N-tosyloxycarbamate', '[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate', 'tert-butyl {[(4-methylphenyl)sulfonyl]oxy}carbamate', 'MFCD22201097', 'tert-Butyl ([(4-methylphenyl)sulfonyl]oxy)carbamate', 'tert-butyl (tosyloxy)carbamate', 't-butyl-n-tosyloxycarbamate', 'SCHEMBL1771387', 'DTXSID40450207', 'WZDPZKPHVNFUKB-UHFFFAOYSA-N', 'N-Boc-O-tosylhydroxylamine, 97%', 'AMY39856', 'AKOS016347811', 'CS-W000438', 'HY-W000438', 'SB30431', 'AS-42901', 'SY040346', 'DB-343829', 'DB-353103', 'A922143', 'tert-Butyl [(4-methylphenyl)sulfonyl]oxycarbamate', 'tert-butyl N-[(4-methylbenzenesulfonyl)oxy]carbamate', 'ALBB-026493', 'Tosyloxycarbamic acid tert-butyl ester', '105838-14-0', 'N-Boc-O-tosyl hydroxylamine', '105838-14-0']	287.082744	1.9773000000000005	missing	mcebio	pluskal_mce_1D3_G6_id
RGZCKPXTNJAWMR-UHFFFAOYSA-N	RGZCKPXTNJAWMR	Cn1cc(C(=O)O)ccc1=O	Cn1cc(C(=O)O)ccc1=O	1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	['1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid', '3719-45-7', '1-methyl-6-oxopyridine-3-carboxylic acid', 'NUDIFLORIC ACID', '1,2-DIHYDRO-1-METHYL-2-OXOPYRIDINE-5-CARBOXYLIC ACID', '1-Methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid', 'N(1)-Methyl-2-pyridone-5-carboxylic acid', '3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-', 'MFCD00031002', 'NMPCA', 'SCHEMBL480137', '1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylicacid', 'SCHEMBL14939957', 'DTXSID80190675', 'HMS1699N05', 'HY-N4226', 's3313', 'STK502205', 'AKOS000300363', 'n-methyl-2-pyridone-5-carboxylic acid', '1-Methyl-6-pyridone-3-carboxylic acid', 'PB21634', 'BS-13479', 'SY041994', 'CS-0032465', 'EN300-41803', 'AC-907/34118031', 'A1-00159', 'J-504982', '1-Methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid #', 'F9994-0372', 'Z356294138', '1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic acid, 97%', 'ALBB-000156', 'BB 0240581', 'FT-0673168', '1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid', '1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid', '3719-45-7']	153.042593	0.92868	both	mcebio	pluskal_mce_1D3_G6_id
SBKZGLWZGZQVHA-UHFFFAOYSA-N	SBKZGLWZGZQVHA	COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)O)c1	COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)O)c1	Hydroxy Iloperidone	['Hydroxy Iloperidone', '133454-55-4', 'Iloperidone metabolite Hydroxy Iloperidone', 'P88;Hydroxy Iloperidone', 'Iloperidone Metabolite P88', 'ARO6P38EJS', 'P 88-8991', 'P-88-8991', 'P-88', 'CHEMBL14394', '1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol', '(S)-Hydroxy Iloperidone', '4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-alpha-methyl-benzenemethanol', 'Benzenemethanol, 4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxy-alpha-methyl-', 'UNII-ARO6P38EJS', 'BENZENEMETHANOL, 4-[3-[4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL]PROPOXY]-3-METHOXY-ALPHA-METHYL-', 'SCHEMBL140810', 'C24H29FN2O4', 'DTXSID10431361', 'HY-G0003', 'BDBM50034056', 'PDSP1_000512', 'PDSP2_000510', 'IloperidonemetaboliteHydroxyIloperidone', 'AKOS030526416', 'AS-78375', 'NS00116428', 'E85170', 'A908310', 'Q27274088', '1-(4-(3-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethan-1-ol', '1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanol', 'BENZENEMETHANOL, 4-(3-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)PROPOXY)-3-METHOXY-.ALPHA.-METHYL-', 'FT-0669481', '1-[4-[3-[4-(6-Fluoro-1,2-benzoisoxazole-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanol', 'BENZENEMETHANOL,4-[3-[4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL]PROPOXY]-3-METHOXY-ALPHA-METHYL-', 'P88; Hydroxy Iloperidone', 'Hydroxy Iloperidone', 'Iloperidone metabolite Hydroxy Iloperidone', '133454-55-4']	428.211136	3.214640000000002	positive	mcebio	pluskal_mce_1D3_G6_id
SNPPEHMSSOEYDH-UHFFFAOYSA-N	SNPPEHMSSOEYDH	CNc1nn2c(C)c(N(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1	CNc1nn2c(C)c(N(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1	AVN-492	['AVN-492', '1220646-23-0', 'N2,N6,N6,5,7-pentamethyl-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine-2,6-diamine', '3-(benzenesulfonyl)-2-N,6-N,6-N,5,7-pentamethylpyrazolo[1,5-a]pyrimidine-2,6-diamine', 'AVN492', 'CHEMBL1922632', 'SCHEMBL12427078', 'AVN 492', 'AVN-492?', 'BCP23511', 'EX-A2995', 'VYB64623', 'ZB1515', 'AKOS037515649', 'CS-7581', 'AC-36281', 'MS-25667', 'HY-101924', 'D80642', '3-(benzenesulfonyl)-N2,5,N6,N6,7-pentamethylpyrazolo[1,5-a]pyrimidine-2,6-diamine', 'N-[6-(DIMETHYLAMINO)-5,7-DIMETHYL-3-(PHENYLSULFONYL)PYRAZOLO[1,5-A]PYRIMIDIN-2-YL]-N-METHYLAMINE', 'AVN-492', 'AVN-492', '1220646-23-0']	359.141596	0.9857700000000004	positive	mcebio	pluskal_mce_1D3_G7_id
SRDGSXVLAVRBLU-UHFFFAOYSA-O	SRDGSXVLAVRBLU	Cc1ncc(C[n+]2csc(CCO)c2C)c(=O)[nH]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(=O)[nH]1	OXYTHIAMINE	['OXYTHIAMINE', '136-16-3', 'Oxythiamine (Hydroxythiamin)', '1MF36SYZ22', 'CHEBI:78249', '5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one', 'Oxythiamine Hydrochloride', 'Oxythiamin', 'UNII-1MF36SYZ22', 'oxythiamine(1+)', 'OXYTHIAMINE ION', 'BRN 4153910', 'OXYTHIAMINE CATION', '5-(2-Hydroxyethyl)-3-((4-hydroxy-2-methyl-5-pyrimidinyl)methyl)-4-methyl-thiazolium', 'CHEMBL3305956', 'SCHEMBL13741267', 'DTXSID40929206', 'AKOS032954800', 'AKOS040733951', 'DB-240821', 'HY-107430', 'CS-0028461', 'Q27147706', 'Thiazolium, 5-(2-hydroxyethyl)-3-((4-hydroxy-2-methyl-5-pyrimidinyl)methyl)-4-methyl-', '3-[(3,4-Dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-thiazolium', '5-(2-Hydroxyethyl)-4-methyl-3-((2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)methyl)thiazol-3-ium', '5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium', '5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium', 'Thiazolium, 3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-', 'THIAZOLIUM, 3-((3,4-DIHYDRO-2-METHYL-4-OXO-5-PYRIMIDINYL)METHYL)-5-(2-HYDROXYETHYL)-4-METHYL-', 'hydroxythiamin', 'OXYTHIAMINE', 'Oxythiamine', '136-16-3']	266.095774	0.99989	positive	mcebio	pluskal_mce_1D3_G7_id
SPDQRCUBFSRAFI-IUODEOHRSA-N	SPDQRCUBFSRAFI	CC1COCCN1c1cc(=O)n2CCC(C(F)(F)F)N(Cc3cc(Cl)cnc3)c2n1	C[C@@H]1COCCN1c1cc(=O)n2CC[C@H](C(F)(F)F)N(Cc3cc(Cl)cnc3)c2n1	SAR405 R enantiomer	['SAR405 R enantiomer', '1946010-79-2', '(R)-1-((5-Chloropyridin-3-yl)methyl)-8-((R)-3-methylmorpholino)-2-(trifluoromethyl)-3,4-dihydro-1H-pyrimido[1,2-a]pyrimidin-6(2H)-one', '(8R)-9-[(5-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one', 'SAR405 R enantiomer?', '(R)-SAR405', 'EX-A4975', 'HY-12481A', 'AKOS025396276', 'MS-27997', 'CS-0033495', 'G14595', '(8R)-9-[(5-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6H,7H,8H-pyrimido[1,2-a][1,3]diazin-4-one', '(R)-9-((5-chloropyridin-3-yl)methyl)-2-((R)-3-methylmorpholino)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one', 'SAR405 R enantiomer', 'SAR405 R enantiomer', '1946010-79-2']	443.133587	2.9419600000000017	both	mcebio	pluskal_mce_1D3_G7_id
FAEOHCOAHZFOEX-UHFFFAOYSA-N	FAEOHCOAHZFOEX	COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1	COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1	Sigma-1 receptor antagonist 2	['Sigma-1 receptor antagonist 2', '1639220-15-7', 'CHEMBL3359235', '5-Chloro-2-(4-methoxyphenyl)-4-methyl-6-(3-(piperidin-1-yl)propoxy)pyrimidine', '5-chloro-2-(4-methoxyphenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine', '5-chloro-2-(4-methoxyphenyl)-4-methyl-6-[3-(piperidin-1-yl)propoxy]pyrimidine', 'BDBM50034160', 'AKOS040738199', 'MS-26091', 'HY-125819', 'CS-0100197', 'G17069', 'Sigma-1 receptor antagonist 2', 'Sigma-1 receptor antagonist 2', '1639220-15-7']	375.171355	3.0092700000000017	positive	mcebio	pluskal_mce_1D3_G7_id
ZCALMLVWZSQGGR-UHFFFAOYSA-N	ZCALMLVWZSQGGR	CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1	CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1	HBX 19818	['HBX 19818', '1426944-49-1', 'N-(3-(benzyl(methyl)amino)propyl)-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide', 'CHEMBL2398213', 'N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide', 'N-{3-[benzyl(methyl)amino]propyl}-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide', 'SCHEMBL20007093', 'BHC94449', 'BDBM50436150', 's6883', 'AKOS030526515', 'HBX 19,818', 'NCGC00378705-01', 'AC-36758', 'HY-17540', 'MS-27408', 'F90250', 'A920923', 'HBX-19818', 'J3.502.626F', 'HBX 19818', 'HBX 19818', '1426944-49-1']	421.19209	4.371640000000004	positive	mcebio	pluskal_mce_1D3_G7_id
NGAPBLRRJSKIRT-UHFFFAOYSA-N	NGAPBLRRJSKIRT	CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1	CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1	315698-17-0	['315698-17-0', 'ML311', '7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol', '7-[(4-Ethyl-1-piperazinyl)[4-(trifluoromethyl)phenyl]methyl]-8-quinolinol', '7-[(4-ETHYLPIPERAZIN-1-YL)[4-(TRIFLUOROMETHYL)PHENYL]METHYL]QUINOLIN-8-OL', '7-((4-ethylpiperazin-1-yl)(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol', '7-{(4-ethylpiperazin-1-yl)[4-(trifluoromethyl)phenyl]methyl}quinolin-8-ol', 'SMR000559037', 'SR-01000804542', 'ML 311', 'MLS001198484', 'MLS004257019', 'SCHEMBL9962883', 'CHEMBL1422849', 'HMS2858D15', 'BCP32653', 'EX-A4993', 'NSC765420', 'STL487150', 'AKOS000808726', 'AKOS016290193', 'NSC-765420', 'AC-36637', 'MS-27207', 'HY-101778', 'CS-0021886', 'EN300-137560', 'G13135', 'SR-01000804542-2', 'SR-01000804542-3', 'Z56804151', 'ML-311; ML 311; EU-5346; EU 5346; EU5346', '7-[alpha-(4-Ethylpiperazino)-4-(trifluoromethyl)benzyl]quinoline-8-ol', '7-{(4-ethylpiperazino)[4-(trifluoromethyl)phenyl]methyl}-8-quinolinol', '315698-17-0', 'ML311', '315698-17-0']	415.187147	3.631140000000002	positive	mcebio	pluskal_mce_1D3_G7_id
GIMSJJHKKXRFGV-BYPJNBLXSA-N	GIMSJJHKKXRFGV	Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I	FIACITABINE	"['FIACITABINE', '69123-90-6', 'FIAC', 'Fluorviodoaracytidine', '4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one', '1-(2-Deoxy-2-fluoro-beta-D-arabinofuranosyl)-5-iodocytosine', 'DTXSID8057807', '4058H365ZB', 'NSC-382097', 'Fluoroiodoaracytidine', 'Fiacitabina', 'Fiacitabinum', 'Fiacitabine [USAN:INN]', 'Fiacitabinum [INN-Latin]', 'Fiacitabina [INN-Spanish]', ""2'-Fluoro-5-iodo-aracytosine"", 'DRG-0077', ""2'-Fluoro-5-iodo-1-beta-D-arabinofuranosylcytosine"", 'BRN 0679252', 'NSC 382097;FIAC;FOAC', 'UNII-4058H365ZB', 'FI-ara-C', 'Cytosine, 1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-5-iodo-', 'FIACITABINE [INN]', 'Fiacitabine (USAN/INN)', 'FIACITABINE [USAN]', '2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-5-iodo-', 'FIACITABINE [MART.]', 'SCHEMBL138934', 'CHEMBL272557', 'DTXCID6031596', 'Tox21_113954', 'MFCD00868897', 'AKOS027327934', 'CS-0323', 'DB12901', 'NSC 382097', 'NCGC00262963-01', 'NCGC00262963-03', '4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidin-2-one', 'HY-50735', 'MS-25968', 'CAS-69123-90-6', 'DB-024894', 'NS00071552', 'D04180', 'F13670', 'A900506', 'Q27258286', ""1-(2'-Deoxy-2'-fluoro-.beta.-D-arabinofuranosyl)-5-iodocytosine"", '1-(2-DEOXY-2-FLUORO-.BETA.-D-ARABINOFURANOSYL)-5-IODOCYTOSINE', '2(1H)-PYRIMIDINONE, 4-AMINO-1-(2-DEOXY-2-FLUORO-.BETA.-D-ARABINOFURANOSYL)-5-IODO-', '4-Amino-1-((2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidin-2(1H)-one', 'cis-(-)-4-(methoxycarbonyl)-3-methyl-1-phenethyl-4-(N-phenylpropionylamino)piperidiniumhydrogenoxalate', 'FOAC', 'NSC 382097; FIAC; FOAC', 'FIACITABINE', 'Fiacitabine', '69123-90-6']"	370.977832	-0.4619199999999999	both	mcebio	pluskal_mce_1D3_G7_id
MZEOSVPWMSEFPW-XYCDVDSTSA-N	MZEOSVPWMSEFPW	CCOC1CN(C2CCC(O)(c3cc4c(cc3)OCO4)CC2)CC1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1	CCO[C@H]1CN(C2CCC(O)(c3cc4c(cc3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1	INCB3344	['INCB3344', '709018-37-1', '1262238-11-8', '1285539-85-6', 'N-(2-(((3S,4S)-1-(4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'INCB3344 R-isomer', 'Benzamide, N-[2-[[(3R,4R)-1-[cis-4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-, rel-', 'CID 10008367', 'cis-INCB3344', 'CHEMBL1289316', 'N-(2-(((3S,4S)-1-((1s,4R)-4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'INCB3344 (stereoisomer 1)', 'GTPL777', 'SCHEMBL747726', 'CHEMBL2426341', 'INCB 3344', 'INCB-3344', 'MZEOSVPWMSEFPW-XYCDVDSTSA-N', 'DTXSID701100838', 'CS-M1486', 'BDBM50331728', 'HY-50674A', 'AKOS037649947', 'CS-0347', 'NCGC00378837-01', 'CS-13932', 'HY-50674', 'HY-77111', 'MS-30386', 'CS-0058750', 'F82231', 'A906838', 'N-(2-(((3S,4S)-1-((1r,4S)-4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'N-(2-((3S,4S)-1-(cis-4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide', 'rel-N-[2-[[(3R,4R)-1-[cis-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide', 'N-[2-[[(3S,4S)-1-[4-(1,3-BENZODIOXOL-5-YL)-4-HYDROXYCYCLOHEXYL]-4-ETHOXY-3-PYRROLIDINYL]AMINO]-2-OXOETHYL]-3-(TRIFLUOROMETHYL)BENZAMIDE', 'INCB3344', 'INCB3344 R-isomer', None]	577.23997	2.11085	both	mcebio	pluskal_mce_1D3_G7_id
FONSSTYHKIFEBM-UHFFFAOYSA-N	FONSSTYHKIFEBM	Cc1c(OCC(=O)O)ccc(OCc2nc(-c3ccccc3Cl)cs2)c1	Cc1c(OCC(=O)O)ccc(OCc2nc(-c3ccccc3Cl)cs2)c1	GPR120 modulator 1	['GPR120 modulator 1', '1050506-75-6', '2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid', '2-(4-((4-(2-CHLOROPHENYL)THIAZOL-2-YL)METHOXY)-2-METHYLPHENOXY)ACETIC ACID', 'GPR120-modulator-1', 'SCHEMBL3210801', 'CHEMBL4303269', 'DTXSID50648431', 'FONSSTYHKIFEBM-UHFFFAOYSA-N', 'AKOS030526226', 'CS-0758', 'NCGC00378912-01', 'HY-50162', 'MS-26491', 'F84832', 'A906739', '(4-{[4-(2-Chlorophenyl)-1,3-thiazol-2-yl]methoxy}-2-methylphenoxy)acetic acid', '{4-[4-(2-Chloro-phenyl)-thiazol-2-ylmethoxy]-2-methyl-phenoxy}-acetic acid', 'Acetic acid, 2-[4-[[4-(2-chlorophenyl)-2-thiazolyl]methoxy]-2-methylphenoxy]-', 'GPR120 modulator 1', 'GPR120 modulator 1', '1050506-75-6']	389.048857	3.4000600000000025	both	mcebio	pluskal_mce_1D3_G7_id
UJZDIKVQFMCLBE-UHFFFAOYSA-N	UJZDIKVQFMCLBE	CCc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1	CCc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1	941987-60-6	"['941987-60-6', '1-(4-ethylphenyl)-3-(1H-indol-3-yl)urea', 'H-151', ""N-(4-ethylphenyl)-N'-1H-indol-3-yl-urea"", 'H 151', 'MFCD08026581', 'H151', 'CS-0062722', 'STING antagonist', '3-(4-ethylphenyl)-1-(1H-indol-3-yl)urea', 'H151 pound>>H 151', 'CHEMBL5179819', 'SCHEMBL21484988', 'GTPL10122', 'BCP29964', 'EX-A2730', 'NSC845762', 's6652', 'AKOS024675351', 'NSC-845762', '1-(4-Ethylphenyl)-3-(3-indolyl)urea', 'AC-36383', 'BH167270', 'BS-18263', 'SY306932', 'DB-172700', 'HY-112693', ""N-(4-Ethylphenyl)-N'-1H-indol-3-ylurea"", '1-(4-ethylphenyl)-3-(1h-indol-3-yl) urea', 'D80563', 'H-151?', 'EN300-6486628', 'F2740-0151', 'Z2735094390', '941987-60-6', 'H-151', '941987-60-6']"	279.137162	3.129950000000001	positive	mcebio	pluskal_mce_1D3_G7_id
MLBZKOGAMRTSKP-UHFFFAOYSA-N	MLBZKOGAMRTSKP	Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1	Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1	Fluralaner	['Fluralaner', '864731-61-3', 'Bravecto', '(+/-)-Fluralaner', 'Fluralaner, (+/-)-', 'AH252723', 'UNII-WSH8393RM5', 'A-1443', 'WSH8393RM5', 'FLURALANER (EMA EPAR: VETERINARY)', 'AH-252723', 'DTXSID90235581', '4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide', '4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-n-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)benzamide', 'Fluralaner [INN]', 'Fluralaner [USAN:INN]', 'fluralanerum', 'Fluralaner?', 'Bravecto 1-Month', '4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide; 4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide; A 1443; AH 252723; Bravecto; Fluralaner', '4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-{2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl}benzamide', 'FLURALANER [MI]', 'Fluralaner (USAN/INN)', 'FLURALANER [USAN]', 'SCHEMBL121934', 'C22H17Cl2F6N3O3', 'FLURALANER [GREEN BOOK]', 'CHEMBL2364610', 'DTXCID20158072', 'AMY40808', 'BCP23785', 'EX-A3266', 's6470', 'AKOS037515661', 'CS-6526', 'NCGC00509862-02', 'AC-37195', 'Fluralaner 100 microg/mL in Acetonitrile', 'HY-16973', 'MS-30137', 'D10402', 'F85532', 'Q18326579', 'AH252723; AH-252723; AH 252723; A-1443; A1443; A 1443', '4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methyl-N-(2-oxo-2-(2,2,2-trifluoroethylamino)ethyl)benzamide', 'BENZAMIDE, 4-(5-(3,5-DICHLOROPHENYL)-4,5-DIHYDRO-5-(TRIFLUOROMETHYL)-3-ISOXAZOLYL)-2-METHYL-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL)- (2) 4-(5-(3,5-DICHLOROPHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDRO-1,2-OXAZOL-3-YL)-2-METHYL-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL)BENZAMIDE.', 'A1443;AH252723', 'A1443; AH252723', 'Fluralaner', 'Fluralaner', '864731-61-3']	555.055116	5.073480000000003	negative	mcebio	pluskal_mce_1D3_G8_id
FDHNLHLOJLLXDH-JIYHLSBYSA-N	FDHNLHLOJLLXDH	COc1c(O)cc(C=CC(=O)c2c(O)cc(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)cc2OC)cc1	COc1c(O)cc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1	Hesperidin methylchalcone	"['Hesperidin methylchalcone', '24292-52-2', 'Hesperidin methyl chalcone', '4T2GVA922X', '(E)-1-(4-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one', '(E)-3-(3-Hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)prop-2-en-1-one', 'EYELISS', 'Hesperidinmethylchalcone', 'hesperidine methylchalcone', 'EINECS 246-128-2', 'UNII-4T2GVA922X', 'MFCD00010438', '(E)-1-[4-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one', 'SCHEMBL3452314', 'DTXSID90885262', 'FDHNLHLOJLLXDH-JIYHLSBYSA-N', 'STK801860', 'AKOS015895097', 'HESPERIDIN METHYL CHALCONE [INCI]', '1-(4-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one', '2-Propen-1-one, 1-(4-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-, (2E)-', '2-Propen-1-one, 1-[4-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-, (2E)-', ""Chalcone, 2',3,4'-trihydroxy-4,6'-dimethoxy-, 4'-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)"", 'HESPERIDIN METHYL CHALCONE [VANDF]', 'MS-30814', 'HESPERIDIN METHYL CHALCONE [WHO-DD]', 'HY-126382', 'CS-0103227', 'S6426', 'E78222', 'A817194', 'Q27260452', '(E)-1-(4-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-HYDROXY-6-METHOXYPHENYL)-3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPEN-1-ONE', '(E)-3-(3-hydroxy-4-methoxy-phenyl)-1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one', '2-PROPEN-1-ONE,1-(4-((6-O-(6-DEOXY-ALFA-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-HYDROXY-6-METHOXYPHENYL)-3-(3-HYDROXY-4-METHOXYPHENYL)-, (E)-', '3-hydroxy-4-[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-5-methoxyphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', 'Hesperidin methylchalcone', 'Hesperidin methylchalcone', '24292-52-2']"	624.20542	-3.379869999999994	both	mcebio	pluskal_mce_1D3_G8_id
ZNNLBTZKUZBEKO-UHFFFAOYSA-N	ZNNLBTZKUZBEKO	COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1	COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1	glyburide	"['glyburide', 'Glibenclamide', '10238-21-8', 'Glybenclamide', 'Glynase', 'Diabeta', 'Micronase', 'Euglucon', 'Daonil', 'Glybenzcyclamide', 'Semi-daonil', 'Apo-Glibenclamide', 'Azuglucon', 'Bastiverit', 'Benclamin', 'Betanase', 'Duraglucon', 'Euglucan', 'Euglykon', 'Glibenil', 'Glucolon', 'Orabetic', 'Prodiabet', 'Renabetic', 'Yuglucon', 'Dibelet', 'Gilemal', 'Glibens', 'Glibil', 'Glimel', 'Glimide', 'Humedia', 'Libanil', 'Maninil', 'Suraben', 'Tiabet', 'Adiab', 'Melix', 'Pira', 'Med-Glionil', 'Euglucon 5', 'Glibenclamidum', 'Calabren', 'Euclamin', 'Gewaglucon', 'Glibenbeta', 'Glibesyn', 'Glibetic', 'Gliboral', 'Glidiabet', 'Glisulin', 'Glitisol', 'Glucobene', 'Glucohexal', 'Glucomid', 'Glucoremed', 'Glucoven', 'Glycomin', 'Hexaglucon', 'Lederglib', 'Lisaglucon', 'Miglucan', 'Normoglucon', 'Praeciglucon', 'Cytagon', 'Debtan', 'Glamide', 'Gliban', 'Gliben', 'Glibet', 'Glicem', 'Gluben', 'Glyben', 'Sugril', 'Nadib', 'Novo-Glyburide', 'Glibenclamid AL', 'Gen-Glybe', 'Norglicem 5', 'Betanese 5', 'Glibenclamid Fabra', 'Glibenclamida', 'Glibenclamid Basics', 'Glibenclamid-Cophar', 'Glibenclamid Heumann', 'Semi-Euglucon', 'Hemi-Daonil', 'Glibenclamid Genericon', 'Glibenclamid-Ratiopharm', '5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide', 'Semi-Gliben-Puren N', 'Glibenclamid Riker M.', 'HB 419', 'Glibenclamidum [INN-Latin]', 'Glyburide (micronized)', 'GBN 5', 'Glibenclamida [INN-Spanish]', 'Micronized glyburide', 'UR 606', 'glyburide (glibenclamide)', '1-((p-(2-(5-Chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea', '1-(p-(2-(5-Chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea', 'HB-419', 'Amglidia', 'Cirara', 'UNII-SX6K58TVWC', 'U 26452', 'SX6K58TVWC', '5-Chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide', 'EINECS 233-570-6', 'NSC-759618', 'Neogluconin', 'BRN 2230085', 'CHEBI:5441', '5-chloro-N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2-methoxybenzamide', 'Glibenclamide [INN]', '5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide', 'Glyburide [USAN:USP]', ""N-(4-(2-(5-Chloro-2-methoxybenzamido)ethyl)phenylsulfonyl)-N'-cyclohexylurea"", 'Benzamide, 5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxy-', 'Glubate', 'MFCD00056625', 'CHEMBL472', 'U-26452', 'RP-1127', '5-Chloro-N-[4-(cyclohexylureidosulfonyl)phenethyl]-2-methoxybenzamide', 'U-26,452', 'Urea, 1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexyl-', 'MLS000069721', 'DTXSID0037237', 'U-26,45', 'Urea, 1-((p-(2-(chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexyl-', 'GLUCOVANCE COMPONENT GLYBURIDE', 'Benzamide, 5-chloro-N-[2-[4-[[[(cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-2-methoxy-', ""N-(4-(beta-(2-Methoxy-5-chlorbenzamido)-aethyl)-benzolsulfonyl)-N'-cyclohexyl-harnstoff"", 'NSC 759618', 'Glyburide [USAN]', 'GLYBURIDE COMPONENT OF GLUCOVANCE', 'NCGC00015467-11', 'Abbenclamide', 'Diabiphage', 'Glibadone', 'SMR000058229', 'Glyburide (USAN:USP)', 'C23H28ClN3O5S', 'CAS-10238-21-8', ""N-p-[2-(5-Chloro-2-methoxybenzamido)ethyl]benzenesulfonyl-N'-cyclohexylurea"", 'GLYBURIDE (USP-RS)', 'GLYBURIDE [USP-RS]', 'Glibenclamidum (INN-Latin)', '5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide', '5-Chloro-N-[2-[4-[[[(cyclohexylamino)carbonyl]-amino]sulfonyl]phenyl]-ethyl]-2-methoxybenzamide', 'Glibenclamida (INN-Spanish)', 'GLIBENCLAMIDE (MART.)', 'GLIBENCLAMIDE [MART.]', 'DTXCID8017237', 'GLYBURIDE (USP MONOGRAPH)', 'GLYBURIDE [USP MONOGRAPH]', 'Glycron', 'GLIBENCLAMIDE (EP MONOGRAPH)', 'GLIBENCLAMIDE [EP MONOGRAPH]', '1-[[p-[2-(5-Chloro-o-anisamido)ethyl]phenyl]sulfonyl]-3-cyclohexylurea', '5-chloro-N-(2-{4-[N-(N-cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide', 'Glyburide (USP)', 'Micronase (TN)', '1-{4-[2-(5-chloro-2-methoxybenzamido)ethyl]benzenesulfonyl}-3-cyclohexylurea;1-{4-[2-(5-chloro-2-methoxybenzamido)ethyl]benzenesulfonyl}-3-cyclohexylurea', 'Diabeta (TN)', 'Glynase (TN)', 'SR-01000000196', 'Delmide', '5-chloro-N-(2-(4-(N-(N-cyclohexylcarbamoyl)sulfamoyl)phenyl)ethyl)-2-methoxybenzamide', '5-chloro-N-(4-[N-(cyclohexylcarbamoyl)sulfamoyl]phenethyl)-2-methoxybenzamide', 'Glibenclamide,(S)', 'GBM', 'Prestwick_569', 'Spectrum_000250', 'Tocris-0911', 'Glibenclamide - Bio-X', 'Glybenzcyclamide, 99%', 'Glibenclamide; Glyburide', 'Opera_ID_801', 'GLYBURIDE [MI]', 'Prestwick0_000316', 'Prestwick1_000316', 'Prestwick2_000316', 'Prestwick3_000316', 'Spectrum2_001816', 'Spectrum3_001327', 'Spectrum4_001199', 'Spectrum5_001631', 'GLYBURIDE [VANDF]', 'Lopac-G-0639', 'Probes1_000431', 'Probes2_000378', 'UPCMLD-DP006', 'G 0639', 'GLIBENCLAMIDE [JAN]', 'GLYBURIDE [WHO-IP]', 'Glibenclamide (JP17/INN)', 'CBiol_001790', 'Lopac0_000499', 'Oprea1_764617', 'SCHEMBL22009', 'BSPBio_000312', 'BSPBio_001351', 'BSPBio_003053', 'KBioGR_000071', 'KBioGR_001897', 'KBioSS_000071', 'KBioSS_000730', 'MLS001077262', 'BIDD:GT0239', 'DivK1c_000481', 'SPECTRUM2300229', 'SPBio_001831', 'SPBio_002531', 'GLIBENCLAMIDE [WHO-DD]', 'GLIBENCLAMIDE [WHO-IP]', 'BPBio1_000344', 'GTPL2414', 'GLYBURIDE [ORANGE BOOK]', 'UPCMLD-DP006:001', 'HMS501I03', 'KBio1_000481', 'KBio2_000071', 'KBio2_000730', 'KBio2_002639', 'KBio2_003298', 'KBio2_005207', 'KBio2_005866', 'KBio3_000141', 'KBio3_000142', 'KBio3_002273', 'A10BB01', 'Glybenclamide, >=99% (HPLC)', 'NINDS_000481', 'Bio1_000076', 'Bio1_000565', 'Bio1_001054', 'Bio2_000071', 'Bio2_000551', 'HMS1361D13', 'HMS1568P14', 'HMS1791D13', 'HMS1922L08', 'HMS1989D13', 'HMS2089L06', 'HMS2093P04', 'HMS2095P14', 'HMS3259O12', 'HMS3261D19', 'HMS3267A15', 'HMS3402D13', 'HMS3411F16', 'HMS3428D15', 'HMS3651E17', 'HMS3675F16', 'HMS3712P14', 'Pharmakon1600-02300229', 'BCP05327', 'Glibenclamide for peak identification', 'Tox21_110158', 'Tox21_300758', 'Tox21_500499', 'BDBM50012957', 'CCG-39618', 'HD 419', 'NSC759618', 'NSC813214', 'STK362992', 'GLIBENCLAMIDUM [WHO-IP LATIN]', 'Glyburide - CAS 10238-21-8', 'AKOS001487495', 'Tox21_110158_1', 'BCP9000729', 'CS-1075', 'DB01016', 'KS-5326', 'LP00499', 'NC00566', 'NSC-813214', 'SB17414', 'SDCCGSBI-0050483.P004', '5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)-phenethyl)-2-methoxybenzamide', 'IDI1_000481', 'IDI1_033821', 'Glibenclamide 1.0 mg/ml in Acetonitrile', 'NCGC00015467-01', 'NCGC00015467-02', 'NCGC00015467-03', 'NCGC00015467-04', 'NCGC00015467-05', 'NCGC00015467-06', 'NCGC00015467-07', 'NCGC00015467-08', 'NCGC00015467-09', 'NCGC00015467-10', 'NCGC00015467-12', 'NCGC00015467-13', 'NCGC00015467-14', 'NCGC00015467-15', 'NCGC00015467-16', 'NCGC00015467-17', 'NCGC00015467-18', 'NCGC00015467-20', 'NCGC00015467-21', 'NCGC00015467-36', 'NCGC00015467-37', 'NCGC00016689-01', 'NCGC00023447-02', 'NCGC00023447-04', 'NCGC00023447-05', 'NCGC00023447-06', 'NCGC00023447-07', 'NCGC00023447-08', 'NCGC00023447-09', 'NCGC00023447-10', 'NCGC00023447-11', 'NCGC00023447-12', 'NCGC00254662-01', 'NCGC00261184-01', 'BG166164', 'HY-15206', 'SY057080', 'SBI-0050483.P003', 'Glyburide, meets USP testing specifications', 'AB00051949', 'EU-0100499', 'G0382', 'NS00001144', 'S1716', 'SW195828-5', 'A19539', 'C07022', 'D00336', 'D81733', 'EN300-117270', 'M01823', 'AB00051949-16', 'AB00051949-17', 'AB00051949_18', 'AB00051949_19', 'Q420626', 'SR-01000000196-2', 'SR-01000000196-4', 'SR-01000000196-5', 'SR-01000000196-6', 'SR-01000000196-8', 'W-108874', 'BRD-K36927236-001-06-0', 'BRD-K36927236-001-17-7', 'Z277540138', 'Glybenclamide, European Pharmacopoeia (EP) Reference Standard', 'Glyburide, United States Pharmacopeia (USP) Reference Standard', '1-((p-(2-(5-Chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexyl urea', '5-Chloro-N-[4-(3-cyclohexylureidosulfonyl)phenethyl]-2-methoxybenzamide', '4-(2-(5-Chloro-2-methoxybenzoylamino)ethyl)-N-(cyclohexylcarbamoyl)benzenesulfonamide', 'Glibenclamide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Glyburide (Glibenclamide), Pharmaceutical Secondary Standard; Certified Reference Material', ""N-(4-(.beta.-(2-Methoxy-5-chlorbenzamido)-aethyl)-benzolsulfonyl)-N'-cyclohexyl-harnstoff"", 'N1-[4-({[(cyclohexylamino)carbonyl]amino}sulfonyl)phenethyl]-5-chloro-2-methoxybenzamide', '5-Chloro-N-(2-[4-(([(cyclohexylamino)carbonyl]amino)sulfonyl)phenyl]ethyl)-2-methoxybenzamide #', 'Glibenclamide B.P.', 'FT-0601608', 'G-150', '5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide.', '5-chloro-N-[4-({[(cyclohexylamino)carbonyl]amino}sulfonyl)phenethyl]-2-methoxybenzamide', '5-Chloro-N-[2-[4-[[[(Cylcohexylamino)carbonyl]amino]sulphonyl]phenyl]ethyl]-2-methoxybenzamide', 'glyburide', 'Glibenclamide', '10238-21-8']"	493.14382	2.9618600000000006	both	mcebio	pluskal_mce_1D3_G8_id
YWJXCIXBAKGUKZ-HJJNZUOJSA-N	YWJXCIXBAKGUKZ	COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O	COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O	bergenin	['bergenin', '477-90-7', 'Bengenin', 'Cuscutin', 'Corylopsin', 'Bergenin [JAN]', 'Bergeninum', 'Yanbaicaisu', 'CHEBI:69499', 'MFCD00133120', 'L84RBE4IDC', '(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one', 'Bergenin (JAN)', 'NSC-661749', 'NSC-757796', '(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one', 'vakerin', 'Peltophorin', 'Ardisic Acid B', '3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano(3,2-c)(2)benzopyran-6(H)-one', 'Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-', 'SR-01000789834', 'UNII-L84RBE4IDC', 'Bergenitol', 'Ardisinic acid', 'NSC661749', 'Copylopsin,(S)', 'Bergenin, Cuscutin', '(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-2,3,4,4a-tetrahydropyrano[3,2-c]isochromen-6(10bH)-one', 'Bergenin (Cuscutin)', 'NSC 661749', 'BERGENIN [INCI]', 'BERGENIN [MI]', 'BERGENINUM [CHP]', 'BERGENIN [WHO-DD]', 'Bergenin, analytical standard', 'MLS001213180', 'SCHEMBL893721', 'CHEMBL273019', 'DTXSID4048141', 'YWJXCIXBAKGUKZ-HJJNZUOJSA-N', 'HMS2876J03', 'HY-N0017', 'BDBM50349518', 's2270', 'AKOS015896565', 'Bergenin, >=95% (LC/MS-ELSD)', 'CCG-208553', 'CS-4946', 'NSC 757796', 'NCGC00346587-01', 'NCGC00346587-02', 'NCGC00346587-16', '4-Methoxy-2-(tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl)alpha-resorcylic acid gamma lactone', 'AS-16137', 'SMR000542844', 'B4349', 'NS00127066', 'SW219117-1', 'C09919', 'D01040', 'A827340', 'EN300-19651064', 'Q4891580', 'SR-01000789834-5', 'SR-01000789834-6', 'Z2037317034', '(2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0,2,7]tetradeca-1(10),11,13-trien-9-one', '3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one hydrate', '3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one', 'PYRANO(3,2-C)(2)BENZOPYRAN-6(2H)-ONE, 3,4,4A,10B-TETRAHYDRO-3,4,8,10-TETRAHYDROXY-2-(HYDROXYMETHYL)-9-METHOXY-(2R,3S,4S,4AR,10BS)-', 'Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-', 'Bergenin - Cuscutin', 'ALBB-030788', 'bergenin', 'Bergenin', '477-90-7']	328.079432	-2.69725	negative	mcebio	pluskal_mce_1D3_G8_id
VJYKVCURWJGLPG-IQZGDKDPSA-N	VJYKVCURWJGLPG	CN(C)c1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1	CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1	Omadacycline	['Omadacycline', 'Amadacycline', '389139-89-3', 'nuzyra', 'PTK 0796', 'Omadacycline [USAN]', 'PTK-0796', 'PTK 0796;Amadacycline', 'BAY 73-6944', '090IP5RV8F', '389139-89-3 (free base)', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', 'Omadacycline (USAN)', '(4S,4aS,5aR,12aS)-4,7-bis(Dimethylamino)-9-(((2,2-dimethylpropyl)amino)methyl)- 3,10,12,12a- tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2- carboxamide', 'Omadacycline [USAN:INN]', 'UNII-090IP5RV8F', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[(2,2-dimethylpropyl)amino]methyl]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'MK-2764', 'OMADACYCLINE [MI]', 'OMADACYCLINE [INN]', 'OMADACYCLINE [WHO-DD]', 'SCHEMBL1525961', '9-neopentylaminomethylminocycline', 'CHEMBL1689772', 'SCHEMBL17150976', 'SCHEMBL20952297', 'GTPL10839', 'PTK-796', 'PTK0796', 'CHEBI:177758', 'DTXSID201027687', 'BCP12946', 'EX-A4252', 'compound 6 [PMID: 21302930]', 'CS-1338', 'DB12455', 'BAY-73-6944', 'BAY-73-7388', 'NCGC00378946-03', 'AC-33245', 'HY-14865', 'NS00069930', 'PTK 0796, BAY 73-6944', 'D09647', 'E80520', 'EN300-20385155', 'Q15426992', '(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-((neopentylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)-3,10,12,12A- TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-(((2,2- dimethylpropyl)amino)methyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a- tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'U3B', '1196800-39-1', 'Omadacycline (hydrochloride)', 'Omadacycline hydrochloride', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride', 'CHEMBL3942449', 'WXB80039', 'HY-14865C', 'CS-6352', 'AC-36554', 'MS-30548', 'F85525', 'PTK0796 hydrochloride;Amadacycline hydrochloride', 'PTK0796 hydrochloride; Amadacycline hydrochloride', 'Omadacycline', 'Omadacycline (hydrochloride)', '1196800-39-1']	556.2897	0.1585500000000048	both	mcebio	pluskal_mce_1D3_G8_id
LDEKQSIMHVQZJK-CAQYMETFSA-N	LDEKQSIMHVQZJK	CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	TENOFOVIR ALAFENAMIDE	['TENOFOVIR ALAFENAMIDE', '379270-37-8', 'GS-7340', 'GS 7340', 'UNII-EL9943AG5J', 'EL9943AG5J', 'GS-734003', '383365-04-6', 'CHEBI:90926', 'Vemlidy', 'L-Alanine, N-((S)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate', 'TAF', '(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate', 'GS7340', '1-METHYLETHYL N-((S)-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)PHENOXYPHOSPHINYL)-L-ALANINATE', 'propan-2-yl (2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate', 'J4414G3BUK', 'Tenofovir Alafenamide [USAN]', 'TFV Alafenamide', 'GS-7339', 'Tenofovir Alafenamide [USAN:INN]', 'L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester', 'N-((R)-(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-L-alanine 1-methylethyl ester', 'propan-2-yl N-((S)-((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)-L-alaninate', 'propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate', 'UNII-J4414G3BUK', 'SCHEMBL3107149', 'CHEMBL2107825', 'GS-7340 Tenofovir alafenamide', 'DTXSID50958941', 'EX-A610', 'GS-7340; Tenofovir alafenamide', 'Tenofovir alafenamide-d5 fumarate', 'LDEKQSIMHVQZJK-CAQYMETFSA-N', 'Tenofovir alafenamide (USAN/INN)', 'TENOFOVIR ALAFENAMIDE [MI]', 'TENOFOVIR ALAFENAMIDE [INN]', 'L-Alanine, N-((R)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'N-[(R)-[[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-L-alanine 1-Methylethyl Ester', 'MFCD23843796', 'AKOS016009341', 'TENOFOVIR ALAFENAMIDE [WHO-DD]', 'CCG-269506', 'CS-3366', 'DB09299', '1ST157798D5', 'NCGC00390564-03', 'NCGC00390564-04', 'AC-29893', 'AS-55942', 'GS-7340?', 'HY-15232', 'NS00073274', 'S7856', 'Tenofovir Alafenamide (Prodrug of tenofovir)', 'D10428', 'EN300-7398411', 'Q22075912', 'Sp-Tenofovir-phosphonamidate, phenyl, L-alanine isopropyl ester', '(S)-Isopropyl 2-((S)-(((R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)(phenoxy)phosphorylamino)propanoate', '9-[(r)-2-[[(s)-[[(s)-1-(isopropoxycarbonyl)ethyl]amino]phenoxyphosphinyl]methoxy]propyl]adenine', 'L-Alanine, Sp-N-[[[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethyl]oxy]methyl]phenoxyphosphinyl]-, isopropyl ester', 'isopropyl (2S)-2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-phenoxy-phosphoryl]amino]propanoate', '379270-38-9', 'Tenofovir alafenamide fumarate', 'GS-7340 (fumarate)', 'TENOFOVIR ALAFENAMIDE', 'Tenofovir alafenamide fumarate', '379270-38-9']	476.193705	1.7014600000000006	both	mcebio	pluskal_mce_1D3_G8_id
MFIHSKBTNZNJIK-RZTYQLBFSA-N	MFIHSKBTNZNJIK	COc1c(OC)cc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)cc1	COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	Magnolin	['Magnolin', '31008-18-1', '(+)-magnolin', '(+/-)-Magnolin', '1275595-33-9', '95DA2NWV8P', '(1s,3ar,4s,6ar)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan', '1H,3H-Furo[3,4-c]furan, 1-(3,4-dimethoxyphenyl)tetrahydro-4-(3,4,5-trimethoxyphenyl)-, (1S,3aR,4S,6aR)-', 'CHEMBL519926', 'MEDIORESINOL DIMETHYL ETHER', '(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan', '(1S,3AR,4S,6AR)-1-(3,4-DIMETHOXYPHENYL)-4-(3,4,5-TRIMETHOXYPHENYL)-HEXAHYDROFURO(3,4-C)FURAN', '(1S,3aR,4S,6aR)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan', '1H,3H-FURO(3,4-C)FURAN, 1-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-4-(3,4,5-TRIMETHOXYPHENYL)-, (1S,3AR,4S,6AR)-', '41689-51-4', 'UNII-95DA2NWV8P', 'SCHEMBL18013408', 'DTXSID10953134', 'HY-N1374', 'BDBM50541534', 'MFCD07783722', 's9102', 'AKOS015896749', 'CCG-268841', 'CS-6942', 'XM73931', '1ST14741', 'AC-34491', 'AS-74802', 'Q-100391', '1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)perhydrofuro[3,4-c]furan', '1-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan', '(1S-(1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.))-1H,3H-FURO(3,4-C)FURAN, 1.ALPHA.-(3,4-DIMETHOXYPHENYL)-3A.ALPHA.,4,6,6A.ALPHA.-TETRAHYDRO-4.ALPHA.-(3,4,5-TRIMETHOXYPHENYL)-, (+)-', '(1S-(1alpha,3Aalpha,4alpha,6Aalpha))-1H,3H-FURO(3,4-C)FURAN, 1alpha-(3,4-DIMETHOXYPHENYL)-3Aalpha,4,6,6Aalpha-TETRAHYDRO-4alpha-(3,4,5-TRIMETHOXYPHENYL)-, (+)-', '1H,3H-Furo(3,4-c)furan, 1-(3,4-dimethoxyphenyl)tetrahydro-4-(3,4,5-trimethoxyphenyl)-, (1S-(1alpha,3alpha,4alpha,6aalpha))-', 'Epimagnolin A', 'Magnolin', 'Magnolin', '31008-18-1']	416.183503	1.3833300000000004	missing	mcebio	pluskal_mce_1D3_G8_id
DOMXUEMWDBAQBQ-WEVVVXLNSA-N	DOMXUEMWDBAQBQ	CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	terbinafine	['terbinafine', '91161-71-6', 'Lamisil', 'Lamasil', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine', 'Lamisil Tablet', 'SF-86-327', 'Lamisil AT', 'Terbinafina', 'SF 86-327', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine', 'terbinafin', 'Terbinafinum', 'Terbinex', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalene methanamine', 'UNII-G7RIW8S0XP', 'G7RIW8S0XP', 'BRN 4256376', 'CHEBI:9448', 'Terbinafine free base', 'DTXSID2023640', 'TDT 067', 'TDT-067', 'CHEMBL822', '1-NAPHTHALENEMETHANAMINE, N-(6,6-DIMETHYL-2-HEPTEN-4-YNYL)-N-METHYL-, (E)-', 'DTXCID703640', 'EC 618-706-8', '(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine', '91161-71-6 (free base)', 'OSURNIA COMPONENT TERBINAFINE', 'Zabel', 'TERBINAFINE COMPONENT OF OSURNIA', 'NCGC00159346-02', '(2E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine', 'N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-1-naphthalenemethanamine', 'TERBINAFINE (MART.)', 'TERBINAFINE [MART.]', '[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)[(naphthalen-1-yl)methyl]amine', 'TERBINAFINE (EMA EPAR VETERINARY)', 'TERBINAFINE [EMA EPAR VETERINARY]', 'Lamasil (TN)', 'CAS-91161-71-6', 'Terbinafine (USAN/INN)', 'Corbinal', 'Terbinafine [USAN:INN:BAN]', 'N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine hydrochloride', 'TERBINAFINE [MI]', 'Terbinafine, SF-86-327, Lamisil, TBNF', 'TERBINAFINE [INN]', 'TERBINAFINE [USAN]', 'TERBINAFINE [VANDF]', 'SCHEMBL36794', 'SCHEMBL37843', 'TERBINAFINE [WHO-DD]', 'MLS006011885', 'BIDD:GT0825', 'Terbinafine (Lamisil, Terbinex)', 'TERBINAFINE [GREEN BOOK]', 'CHEBI:94705', 'D01AE15', 'D01BA02', 'TERBINAFINE [ORANGE BOOK]', 'HMS2089B20', 'HMS3715L08', 'BCP22896', '-ylmethyl)hept-2-en-4-yn-1-amine', 'Tox21_111591', '(E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine', 'BDBM50018518', 'HY-17395A', 'MFCD00242672', 's1725', 'AKOS001451917', 'Tox21_111591_1', 'AC-8561', 'CCG-221253', 'CS-1944', 'DB00857', 'GS-3099', '(E)-N,6,6-trimethyl-N-(naphthalen-1', 'NCGC00159346-03', 'NCGC00159346-04', 'NCGC00188975-01', 'SF86-327', 'SMR004703509', 'SBI-0206829.P001', 'NS00000664', 'SW197656-3', 'T3677', 'C08079', 'D02375', 'EN300-832786', 'AB00698510-07', 'AB00698510-09', 'AB00698510-10', 'AB00698510-11', 'AB00698510_12', 'AB00698510_13', 'AB00698510_14', 'A843743', 'EN300-25297578', 'Q415259', 'BRD-K68132782-003-05-4', 'Z2315576259', '(6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine', 'SF 86-327; SF-86-327; SF86-327; Lamasil; Lamisil AT', '((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine', '(6,6-dimethylhept-2-en-4-yn-1-yl)(methyl)[(naphthalen-1-yl)methyl]amine', '1N,6,6-trimethyl-1N-(1-naphthylmethyl)-(E)-2-hepten-4-yn-1-amine', '(6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine(Terbinafine)', '[(E)-6,6-dimethyl-hept-2-en-4-ynyl]-methyl-(naphthalen-1-yl-methyl)-amine', '1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-', 'erbinafine hydrochloride', 'BBL010959', 'STK802069', 'N,6,6-Trimethyl-N-(1-naphthylmethyl)-2-heptene-4-yne-1-amine', '78628-80-5', 'Terbinafine hydrochloride', 'Terbinafine HCl', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine hydrochloride', 'Bramazil', 'Bramizil', 'Muzonal', 'Terbina', 'Terbine', 'C21H26ClN', 'TDT 067 hydrochloride', 'NSC-759113', 'CPD000469152', 'Terbinafine (as hydrochloride)', 'CHEBI:77614', '012C11ZU6G', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine hydrochloride', 'trans-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthylmethylamine Hydrochloride', '78628-80-5 (HCl)', 'Lamisil Krem', 'TRANS-N-(6,6-DIMETHYL-2-HEPTEN-4-YLYL)-N-METHYL-1-NAPHTHYLMETHYLAMINE HYDROCHLORIDE', 'Terbinafinum [Latin]', 'Terbinafina [Spanish]', 'Athletes foot', 'MycoVa', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;hydrochloride', '[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine hydrochloride', 'N-[(2E)-6,6-Dimethyl-2-hepten-4-yn-1-yl]-N-methyl-1-naphthalenemethanamine hydrochloride', 'SF 86-327 hydrochloride', 'SMR000469152', 'DRG-0286', 'Terbinafine (hydrochloride)', 'Terbisil', 'Afogan', 'TerbiFoam', 'InnoNyx', 'UNII-012C11ZU6G', 'Lamisil (TN)', 'Terbinafine hydrochloride [USP:JAN]', 'MFCD00145430', 'Terbinafine,hydrochloride', 'EC 616-640-4', 'terbinafine monohydrochloride', 'SCHEMBL36793', 'SCHEMBL36795', 'MLS001066620', 'MLS001304037', 'MLS001401424', 'Terbinafine Hydrochloride,(S)', 'CHEMBL1200832', 'DTXSID90229223', 'HTU-520', 'Pharmakon1600-01505392', 'Terbinafine hydrochloride, >=98%', 'Terbinafine hydrochloride (Lamisil)', 'ALBB-027269', 'AC-761', 'NSC759113', 's2557', 'TERBINAFINE HYDROCHLORIDE [MI]', 'AKOS015844100', 'AKOS025149216', 'Terbinafine hydrochloride (JP17/USP)', 'BCP9000834', 'CCG-101026', 'CS-1123', 'KS-1289', 'NC00276', 'NSC 759113', 'TERBINAFINE HYDROCHLORIDE [JAN]', 'TERBINAFINE HYDROCHLORIDE [MART.]', 'TERBINAFINE HYDROCHLORIDE [VANDF]', '1-Naphthalenemethanamine, N-(6,6-dimethyl-2-hepten-4-ynyl)-N-methyl-, (E)-, monohydrochloride', '1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-, hydrochloride (1:1)', 'BT164461', 'HY-17395', 'LS-14899', 'SF-86327', 'TERBINAFINE HYDROCHLORIDE [USP-RS]', 'TERBINAFINE HYDROCHLORIDE [WHO-DD]', 'NM-100060', 'D2049', 'SW197656-2', 'D02219', 'TERBINAFINE HYDROCHLORIDE [EP MONOGRAPH]', 'TERBINAFINE HYDROCHLORIDE [ORANGE BOOK]', 'TERBINAFINE HYDROCHLORIDE [USP MONOGRAPH]', 'A839463', 'Q-201790', 'Q27147212', 'Terbinafine hydrochloride, Antibiotic for Culture Media Use Only', 'Terbinafine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine hydrochloride', '(2E)-N,6,6-Trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine hydrochloride (1:1)', '(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-aminium chloride', '(2E)-N,6,6-TRIMETHYL-N-(NAPHTHALEN-1-YLMETHYL)HEPT-2-EN-4-YN-1-AMINE HYDROCHLORIDE', '(6,6-dimethylhept-2-en-4-yn-1-yl)methyl(1-naphthylmethyl)amine hydrochloride', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-aminehydrochloride', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethanamine hydrochloride', '(E)-N-(6,6-DIMETHYL-2-HEPTEN-4-YNYL)-N-METHYL-1-NAPHTHYLMETHYLAMINE HYDROCHLORIDE', '[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium;chloride', 'Terbinafine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Terbinafine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Terbinafine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(E)-N-(6,6-DIMETHYL-2-HEPTEN-4-YNYL)-N-METHYL-1-NAPHTHALENEMETHYLAMINE, HYDROCHLORIDE', '[(2Z)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)[(naphthalen-1-yl)methyl]amine hydrochloride', '1-NAPHTHALENEMETHANAMINE, N-(6,6-DIMETHYL-2-HEPTEN-4-YNYL)-N-METHYL-, (E)-, HYDROCHLORIDE', 'terbinafine', 'Terbinafine hydrochloride', '78628-80-5']	291.1987	4.394170000000004	positive	mcebio	pluskal_mce_1D3_G8_id
JFPVXVDWJQMJEE-IZRZKJBUSA-N	JFPVXVDWJQMJEE	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	cefuroxime	['cefuroxime', 'Cephuroxime', 'Cefuroxim', 'Cefuroximo', 'Cefuroximum', 'Sharox', '55268-75-2', 'Zinacef Danmark', 'Biofuroksym', 'Cefuril', 'Zinacef', 'Cefuroxime Acid', 'Cefuroximum [INN-Latin]', 'Cefuroximo [INN-Spanish]', 'Cefuroxima', 'UNII-O1R9FJ93ED', 'EINECS 259-560-1', 'O1R9FJ93ED', 'BRN 5783190', 'CHEBI:3515', 'Kefurox', '(6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-((2-furanyl(methoxyimino)acetyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-', 'Cefuroximum (INN-Latin)', 'Cefuroximo (INN-Spanish)', 'CEFUROXIME (MART.)', 'CEFUROXIME [MART.]', 'CEFUROXIME (USP IMPURITY)', 'CEFUROXIME [USP IMPURITY]', '(6r,7r)-3-[(Carbamoyloxy)methyl]-7-{[(2z)-2-(Furan-2-Yl)-2-(Methoxyimino)acetyl]amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]oct-2-Ene-2-Carboxylic Acid', '(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefuroxime [USAN:INN:BAN]', 'CXM', 'DTXCID302774', 'cefurossima', 'Cefuroximine', 'Cefuroxime [USAN:BAN:INN]', '4kov', 'Cefuroxime (TN)', '(6R,7R)-3-((carbamoyloxy)methyl)-7-(((2Z)-2-furan-2-yl-2-(methoxyimino)acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '3-((carbamoyloxy)methyl)-7beta-((2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido)-3,4-didehydrocepham-4-carboxylic acid', '3-[(carbamoyloxy)methyl]-7beta-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-', 'CEFUROXIME [MI]', 'CEFUROXIME [INN]', 'Cefuroxime (USAN/INN)', 'Prestwick3_000720', 'CEFUROXIME [USAN]', 'CEFUROXIME [VANDF]', 'CEFUROXIME [WHO-DD]', 'CHEMBL1436', 'BSPBio_000939', '(6R,7R)-7-(2-(2-Furyl)glyoxylamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid 7(sup 2)-(Z)-(O-methyloxime) carbamate (ester)', 'BIDD:GT0619', 'BPBio1_001033', 'SCHEMBL1821942', 'HY-B1256A', 'S01AA27', '97232-97-8', 'BDBM50422689', 'MFCD00864889', 'AKOS015962849', 'AC-4539', 'DB01112', 'KS-5162', 'PD193945', 'CS-0013520', 'NS00008662', 'EN300-53016', 'C06894', 'Cefuroxime, VETRANAL(TM), analytical standard', 'D00262', 'CEFUROXIME AXETIL IMPURITY D [EP IMPURITY]', 'Cefuroxime, Antibiotic for Culture Media Use Only', 'W-105575', 'BRD-K02733959-236-02-8', 'BRD-K02733959-236-07-7', 'Q63409033', 'Z2382058334', '(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-[[(Aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-(2-furanyl)-2-(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic Acid', 'KEF', 'KOV', 'DTXSID5022774', '(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefuroxime 1000 microg/mL in Acetonitrile', '(6R,7R)-3-((Carbamoyloxy)methyl)-7-((Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '56238-63-2', 'Cefuroxime (sodium)', 'CEFUROXIME SODIUM', 'Sodium cefuroxime', 'Cefuroxime sodium salt', 'Biociclin', 'Anaptivan', 'Cefumax', 'Cefurex', 'Medoxim', 'Kesint', 'CHEBI:3517', 'R8A7M9MY61', 'Colifossim', 'Sodium (6R,7R)-7-(2-(2-furyl)glyoxylamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, 7(sup 2)-(Z)-(O-methyloxime), carbamate (ester)', 'Spectrazolr', 'Bioxima', 'Cefofix', 'Curoxim', 'Curoxima', 'Curoxime', 'Furoxil', 'Ketocef', 'Ultroxim', 'Cefuroxim Hexal', 'Cefuroxim Lilly', 'Cefuroxima Fabra', 'Cefuroxim AJ', 'Cefuroxim MN', 'Cefuroxim curasan', 'Cefuroxima Richet', 'Cetroxil [inj.]', 'Cefuroxim Fresenius', 'Cefuroxim Genericsn', 'Froxal [inj.]', 'Sharox [inj.]', 'Zinnat [inj.]', 'Cetroxil', 'Froxal', 'Cefuroxim Norcox', 'Cefuroxim Norcox [inj.]', 'cefuroxime na', 'KEFUROX IN PLASTIC CONTAINER', 'ZINACEF IN PLASTIC CONTAINER', 'Zinacef (TN)', 'EINECS 260-073-1', 'CEFUROXIME AND DEXTROSE IN DUPLEX CONTAINER', 'UNII-R8A7M9MY61', 'MLS000069576', 'Cefuroxime sodium [USP:BAN:JAN]', 'Cefuroxime for Injection and Dextrose for Injection in Duplex Container', 'sodium;(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'KS-1040', 'SMR000058808', 'MLS001332625', 'MLS001332626', 'Sodium (6R-(6alpha,7beta(Z)))-3-(((aminocarbonyl)oxy)methyl)-7-(2-furyl(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'Cefuroxime sodium (JAN/USP)', 'SCHEMBL719536', 'CEFUROXIME SODIUM [JAN]', 'CHEMBL2146124', 'CEFUROXIME SODIUM [VANDF]', 'CEFUROXIME SODIUM [MART.]', 'DTXSID201015616', 'HMS2097O21', 'HMS3714O21', 'CEFUROXIME SODIUM [USP-RS]', 'CEFUROXIME SODIUM [WHO-DD]', 'CEFUROXIME SODIUM SALT [MI]', 'HY-B1256', 'MFCD09878727', 's4620', 'AKOS015961772', 'CCG-220720', 'CEFUROXIME SODIUM [EP IMPURITY]', 'CEFUROXIME SODIUM [ORANGE BOOK]', 'CS-4733', 'NSC 758166', 'CEFUROXIME SODIUM [EP MONOGRAPH]', 'CEFUROXIME SODIUM [USP IMPURITY]', 'CEFUROXIME SODIUM [USP MONOGRAPH]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-((2-furanyl(methoxyimino)acetyl)amino)-8-oxo-, monosodium salt (6R-(6alpha,7beta(Z)))-', 'AC-15028', 'C08108', 'D00915', 'Cefuroxime sodium 100 microg/mL in Acetonitrile/Water', 'Cefuroxime sodium 100 microg/mL in Acetonitrile:Water', 'Cefuroxime sodium, European Pharmacopoeia (EP) Reference Standard', 'Cefuroxime sodium, United States Pharmacopeia (USP) Reference Standard', '(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-(((AMINOCARBONYL)OXY)METHYL)-7-((2-FURANYL(METHOXYIMINO)ACETYL)AMINO)-8-OXO-, MONOSODIUM SALT (6R-(6.ALPHA.,7.BETA.(Z)))-', 'sodium (6R,7R)-3-(carbamoyloxymethyl)-7-((E)-2-(furan-2-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'cefuroxime', 'Cefuroxime (sodium)', '56238-63-2']	424.068884	-0.5907099999999987	missing	mcebio	pluskal_mce_1D3_G8_id
NZCRJKRKKOLAOJ-XRCRFVBUSA-N	NZCRJKRKKOLAOJ	COC1C=COC2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	Rifaximin	"['Rifaximin', '80621-81-4', 'Rifaxidin', 'Rifacol', 'Rifamycin L 105', 'Xifaxan', 'Fatroximin', 'Rifamixin', 'Rifaximine', 'Normix', 'Rifamycin L 105SV', 'Rifaximina', 'Ritacol', 'Rifaximinum', 'Xifaxsan', 'Rifaximinum [Latin]', 'Rifaxin', 'rifaximinun', 'L-105', 'L 105SV', 'L 105 (Ansamacrolide antibiotic)', 'Rifaximine [French]', 'Rifaximina [Spanish]', 'UNII-L36O5T016N', 'BRN 3584528', 'CHEBI:75246', 'L36O5T016N', 'NSC-758957', ""4-Deoxy-4'-methylpyrido(1',2'-1,2)imidazo(5,4-c)rifamycin SV"", 'DTXSID7045998', 'MFCD00864973', 'Rifaximin (Xifaxan)', 'Rifaximinum (Latin)', 'NSC 758957', 'RIFAXIMIN (MART.)', 'RIFAXIMIN [MART.]', 'RIFAXIMIN (EP IMPURITY)', 'RIFAXIMIN [EP IMPURITY]', 'C43H51N3O11', 'RIFAXIMIN (EP MONOGRAPH)', 'RIFAXIMIN [EP MONOGRAPH]', 'RedActiv', '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-25-(Acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-2,7-(epoxypentadeca[1,11,13]trienimino)benzofuro[4,5-e]pyrido[1,2-a]benzimidazole-1,15(2H)-dione', ""(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-yl acetate"", 'L 105', 'DTXCID5025998', 'Flonorm', 'Lumenax', 'Spiraxin', 'Lormyx', 'Rifaximin [USAN:INN:BAN]', ""4-Deoxy-4'-methylpyrido[1',2'-1,2]imidazo[5,4-c]rifamycin SV"", '5-yl acetate', '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-25-(ACETYLOXY)-5,6,21,23-TETRAHYDROXY-27-METHOXY-2,4,11,16,20,22,24,26-OCTAMETHYL-2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)BENZOFURO(4,5-E)PYRIDO(1,2-A)BENZIMIDAZOLE-1,15(2H)-DIONE', '88747-56-2', 'Xifaxan (TN)', ""4-deoxy-4'-methylpyrido(1',2'-1,2)imidazo(5,4C)rifamycin"", 'RIFAXIMIN [INN]', 'RIFAXIMIN [JAN]', 'RIFAXIMIN [MI]', 'RIFAXIMIN [USAN]', 'RIFAXIMIN [VANDF]', 'alpha-0817185', 'RIFAXIMIN [WHO-DD]', 'CHEMBL1617', '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26S,27S,28E)-5,6,21,23,25 Pentahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-2,7-(epoxypentadeca(1,11,13)trienimino)benzofuro(4,5-e)pyrido(1,2-a)benzimidazole-1,15(2H)-dione, 25-acetate', 'Rifaximin (JAN/USAN/INN)', 'SCHEMBL124066', 'RIFAXIMIN [ORANGE BOOK]', 'GTPL12012', 'A07AA11', 'D06AX11', 'HMS3715B19', '(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1^{4,7}.0^{5,35}.0^{26,34}.0^{27,32}]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate', 'BDBM50347620', 'HB2568', 's1790', 'AKOS015963053', 'CCG-221129', 'DB01220', ""2,7-(Epoxy(1,11,13)pentadecatrienoimino)furo(2'',3'':7',8')naphth(1',2':4,5)imidazo(1,2-a)pyridine-1,15(2H)-dione, 25-(acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-, ( 2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-"", '2,7-(Epoxypentadeca(1,11,13)trienimino)benzofuro(4,5-e)pyrido(1,2-a)benzimidazole-1,15(2H)-dione, 25-(acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-, (2S-(2R*,16Z,18E,20R*,21R*,22S*,23S*,24S*,25R*,26S*,27R*,28E))-', 'AC-19112', 'Rifaximin 1000 microg/mL in Acetonitrile', 'L/105', 'NS00000024', 'D02554', 'AB01209738-01', 'AB01209738-03', 'AB01209738_04', 'Rifaximin, Antibiotic for Culture Media Use Only', 'Q416073', 'Q-201671', '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,1', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate', '[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate', '2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)BENZOFURO(4,5-E)PYRIDO(1,2-A)BENZIMIDAZOLE-1,15(2H)-DIONE, 25-(ACETYLOXY)-5,6,21,23-TETRAHYDROXY-27-METHOXY-2,4,11,16,20,22,24,26-OCTAMETHYL-, (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-', ""5-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-2"", 'ido[1,2-a]benzimidazol-25-yl acetate', '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)5,6,21,23-Tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-e]pyr', 'Rifaximin', 'Rifaximin', '80621-81-4']"	785.352359	3.1548200000000017	both	mcebio	pluskal_mce_1D3_G8_id
CMWTZPSULFXXJA-VIFPVBQESA-N	CMWTZPSULFXXJA	COc1cc2c(cc1)cc(C(C)C(=O)O)cc2	COc1cc2c(cc1)cc([C@H](C)C(=O)O)cc2	NAPROXEN	"['NAPROXEN', '22204-53-1', '(S)-Naproxen', 'Naprosyn', '(+)-Naproxen', 'Naproxene', 'Equiproxen', '(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid', 'Aleve', '(S)-(+)-Naproxen', '(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid', 'd-Naproxen', 'Ec-Naprosyn', 'Laraflex', 'Naprosyne', 'Naproxeno', 'Naproxenum', 'Nycopren', 'Calosen', 'Naixan', 'Reuxen', 'Bonyl', 'Axer', '(+)-(S)-Naproxen', '(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid', 'Novonaprox', 'Acusprain', 'Anexopen', 'Apronax', 'Artagen', 'Arthrisil', 'Artrixen', 'Artroxen', 'Atiflan', 'Bipronyl', 'Clinosyn', 'Danaprox', 'Flexipen', 'Genoxen', 'Lefaine', 'Leniartil', 'Nafasol', 'Nalyxan', 'Napflam', 'Naposin', 'Naprius', 'Veradol', 'Congex', 'Daprox', 'Fuxen', 'Napmel', 'Napren', 'Naxen', 'Naxyn', 'Xenar', 'Dysmenalgit N', 'Apo-Naproxen', 'naproxen(+)', 'Floginax', 'Napratec', 'Naprontag', 'Naxopren', 'Pronaxen', 'Rheumaflex', 'Saritilron', 'Sinartrin', 'Soproxen', 'Anaprox', 'Flexen', 'Headlon', 'Napxen', 'Narocin', 'Noflam', 'Patxen', 'Prafena', 'Priaxen', 'Rahsen', 'Sinton', 'Sutolin', 'Sutony', 'Tohexen', 'Traumox', 'Velsay', 'Vinsen', 'Narma', 'Naxid', 'Roxen', 'Anax', 'Flanax Forte', 'Naprosyn LLE', 'Napren E', 'Proxen LE', 'Naxen F', 'Proxen LLE', 'U-Ritis', 'RS-3540', '(S)-2-(6-Methoxy-2-naphthyl)propionic acid', '(+)-2-(6-Methoxy-2-naphthyl)propionic acid', 'Naprosyn LLE Forte', 'Naproxi 250', 'Naproxi 500', '(+)-2-(Methoxy-2-naphthyl)-propionic acid', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Naxyn 250', 'Naxyn 500', 'Xenar-CR', '(S)-2-(6-Methoxy-2-naphthyl)propanoic acid', 'd-2-(6-Methoxy-2-naphthyl)propionic acid', '(+)-2-(Methoxy-2-naphthyl)-propionsaeure', 'CCRIS 5265', 'CHEBI:7476', 'Diocodal', 'Naprolag', 'Naprosine', 'Naprosy', 'Prexan', 'CG 3117', 'Apo-Napro-NA', '(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'HSDB 3369', 'Naproxene [INN-French]', 'Naproxenum [INN-Latin]', 'Naproxeno [INN-Spanish]', 'EINECS 244-838-7', 'UNII-57Y76R9ATQ', '(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Dysmenalgit', 'NSC-750183', 'NSC-757239', 'Proxen', 'RS 3540', '57Y76R9ATQ', 'DTXSID4040686', 'PN400 COMPONENT NAPROXEN', ""d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure"", 'CHEMBL154', '(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Propionic acid, 2-(6-methoxy-2-naphthyl)-, (+)-', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (+)-', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (S)-', 'Duk', 'VIMOVO COMPONENT NAPROXEN', 'DTXCID2020686', 'Methoxypropiocin', '(2S)-2-(6-methoxy-2-naphthyl)propanoic acid', 'EC 244-838-7', 'NAPROXEN COMPONENT OF VIMOVO', 'Apranax', 'Naprium', 'Naprux', 'MFCD00010500', 'Naproxen [USAN:USP:INN:BAN:JAN]', 'NSC 750183', 'NSC 757239', '(alphas)-6-methoxy-alpha-methyl-2-naphthaleneacetic acid', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (S)-', 'Naproxene (INN-French)', 'Naproxenum (INN-Latin)', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (.alpha.S)-', 'CAS-22204-53-1', 'Naproxeno (INN-Spanish)', 'NAPROXEN (MART.)', 'NAPROXEN [MART.]', 'NAPROXEN (USP-RS)', 'NAPROXEN [USP-RS]', '(S)-2-(6-Methoxy-naphthalen-2-yl)-propionic acid', 'NAPROXEN (EP MONOGRAPH)', 'NAPROXEN [EP MONOGRAPH]', '(S)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid', 'NAPROXEN (USP MONOGRAPH)', 'NAPROXEN [USP MONOGRAPH]', 'Equiproxen (Veterinary)', 'Naproxen (USAN:USP:INN:BAN:JAN)', 'S-NAPROXEN', 'Panoxen', 'Proxine', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetate', 'Mnpa', 'Naproxen oral', 'SR-01000075977', 'DL Naproxen', 'Equiproxen Granules', 'Naprosyn (TN)', 'Naproxen,(S)', 'NPS', 'Prestwick_349', '(+)-2-(Methoxy-2-naphthyl)-propionsaeure [German]', ""d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure [German]"", 'Naproxendelayed release', 'EC-NAPROXEN', '6-methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Spectrum_000977', '(R)-6-Methoxy-a-methyl-2-naphthaleneacetic acid', '4or0', '4po0', 'NAPROXEN [HSDB]', 'NAPROXEN [INCI]', 'NAPROXEN [USAN]', '(S)-(+)-Naproxene', 'NAPROXEN [INN]', 'NAPROXEN [JAN]', 'Naproxen Delayed Release', 'Naproxen Oral Suspension', 'NAPROXEN [MI]', 'NAPROXEN [VANDF]', 'Prestwick0_000791', 'Prestwick1_000791', 'Prestwick2_000791', 'Spectrum2_001043', 'Spectrum3_000514', 'Spectrum4_000069', 'Spectrum5_001327', '(+)NAPROXEN', 'Equiproxen 10% Solution', 'Naproxen2-(6-Methoxy-naphthalen-2-yl)-propionic acid', 'Epitope ID:139974', 'NAPROXEN [WHO-DD]', 'UPCMLD-DP001', '2-(6-Methoxy-naphthalen-2-yl)-propionic acid(Naproxen)', 'SCHEMBL3046', 'Lopac0_000792', 'BSPBio_002067', 'KBioGR_000597', 'KBioSS_001457', 'BIDD:GT0062', 'DivK1c_000242', 'NAPROXEN [GREEN BOOK]', 'SPECTRUM1500425', 'Naproxen (JP17/USP/INN)', 'Naproxen, 1mg/ml in Methanol', 'SPBio_000966', 'SPBio_002861', 'NAPROXEN [ORANGE BOOK]', 'GTPL5230', 'UPCMLD-DP001:001', 'CMWTZPSULFXXJA-VIFPVBQESA-', 'HMS500M04', 'KBio1_000242', 'KBio2_001457', 'KBio2_004025', 'KBio2_006593', 'KBio3_001567', 'G02CC02', 'M01AE02', 'M02AA12', 'Naproxen 1.0 mg/ml in Methanol', 'NINDS_000242', 'HMS1920P13', 'HMS2089N21', 'HMS2091H12', 'HMS3649M13', 'HMS3886C15', 'Pharmakon1600-01500425', 'Tox21_301953', 'BDBM50339185', 'CCG-40130', 'NSC750183', 'NSC757239', 'AKOS005267223', 'AC-1363', 'DB00788', 'ME-0100', 'SDCCGSBI-0050769.P005', 'IDI1_000242', 'Naproxen 100 microg/mL in Acetonitrile', 'NCGC00016759-01', 'NCGC00016759-02', 'NCGC00016759-03', 'NCGC00016759-38', 'NCGC00021127-01', 'NCGC00161591-01', 'NCGC00255562-01', 'HY-15030', '(+)-2-(Methoxy-2-naphthyl)-propionsaure', 'Naproxen, meets USP testing specifications', 'SBI-0050769.P004', 'Sallus Pain Relief Collection With Naproxen', 'AM20060551', 'M1021', 'NS00098611', 'S5177', 'Naproxen, VETRANAL(TM), analytical standard', '(2S)-2-(6-Methoxynaphth-2-yl)propanoic acid', '(S)-2-(6-methoxy-2-naphthyl)-propionic acid', '(S)-2-(6-methoxynaphthalen-2-yl)propanoicacid', 'C01517', ""d-2-(6'-methoxy-2'-naphthyl)-propionic acid"", 'D00118', 'EN300-139795', 'O10203', '(2S)-2-(6-methoxy(2-naphthyl))propanoic acid', 'AB00052049-04', 'AB00052049_05', '()-2-(METHOXY-2-NAPHTHYL)-PROPIONIC ACID', '()-2-(METHOXY-2-NAPHTHYL)-PROPIONSAEURE', '(+)(S)2-(6-methoxy-2-naphthyl)-propionic acid', '2-(6-Methoxy-2-naphthyl)propanoic acid , (+)-', 'SR-01000003110', 'Q-201447', 'Q1215575', 'SR-01000003110-5', 'SR-01000075977-3', 'SR-01000075977-4', '(+)-6-Methoxy-.alpha.-methyl-2-napthaleneacetic acid', 'BRD-K59197931-001-02-9', 'BRD-K59197931-001-03-7', 'BRD-K59197931-236-09-6', 'SR-01000075977-10', '(+)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid', '(S)-(+)-2-(6-methoxy-naphthalen-2-yl)-propionic acid', '(S)-6-Methoxy-.alpha.-methyl-2-naphthalene acetic acid', '2-naphthaleneacetic acid, 6-methoxy-alpha-methyl, (S)-', '2-naphthleneacetic acid, 6-methoxy-alpha-methyl-, (+)-', 'Naproxen, British Pharmacopoeia (BP) Reference Standard', 'Naproxen, European Pharmacopoeia (EP) Reference Standard', 'PROPIONIC ACID, 2-(METHOXY-2-NAPHTHYL)-, ()-', 'Z1695772815', '(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid, 98%', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (+)-', 'Naproxen, United States Pharmacopeia (USP) Reference Standard', '(+)-(S)-6-METHOXY-.ALPHA.-METHYL-2-NAPHTHALENEACETIC ACID', 'Naproxen, Pharmaceutical Secondary Standard; Certified Reference Material', '(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic Acid;(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic Acid', '131991-52-1', 'InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1', '(S)-(+)-6-Methoxy-alp.-methyl-2-naphthalene acetic acid', 'ACT02593', 'd-Naproxen; (2S)-2-(6-Methoxynaphthalen-2-yl)propanoic acid; (S)-6-Methoxy-?-methyl-2-naphthaleneacetic Acid; d-2-(6-Methoxy-2-naphthyl)propionic Acid', '26159-34-2', 'Naproxen (sodium)', 'naproxen sodium', 'Naprelan', 'Naproxen sodium salt', 'Miranax', '(-)-Naproxen sodium', 'sodium (S)-2-(6-methoxynaphthalen-2-yl)propanoate', 'BAYH6689', '(S)-Naproxen Sodium Salt', 'sodium naproxen', 'RS-3650', 'Naproxen sodium anhydrous', 'MLS000069555', '9TN87S3A3C', 'CHEBI:7477', '(-)-Sodium (S)-6-methoxy-alpha-methyl-2-naphthaleneacetate', 'DTXSID7045576', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, sodium salt, (S)-', 'BAY117031', 'sodium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate', 'BAY-117031', 'NCGC00017097-01', 'Anapran', 'Anaprotab', 'Aprowell', 'Floginex', 'Flogogin', 'Floneks', 'Floxalin', 'Gibinap', 'Gibixen', 'Karoksen', 'Leniartril', 'Monarit', 'Naprodil', 'Naprodol', 'Naprovite', 'Natrioxen', 'Pactens', 'Primeral', 'SMR000058746', 'Sodimax', 'Synflex', 'Flogen', 'Kapnax', 'Opraks', 'Tandax', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid sodium salt', 'Aprol', 'Nixal', 'CAS-26159-34-2', 'Causalon Pro', 'Naproxen natrium', 'Naprux Gesic', 'Axer Alfa', 'sodium (2S)-2-(6-methoxy-2-naphthyl)propanoate', 'A-Nox', 'DTXCID5025576', 'ANAPROX DS', 'Naproxensodium', 'Sunprox', 'Flanax', 'Naproxen sodium [USAN]', 'EINECS 247-486-2', 'MFCD00058507', 'UNM-0000306098', 'RS 3650', 'Topcare all day pain relief', 'UNII-9TN87S3A3C', 'Naproxen sodium [USAN:USP]', 'BAY H6689', 'Naproxen (Aleve)', 'Sodium (-)-2-(6-methoxy-2-naphthyl)propionate', 'Anaprox (TN)', 'Naproxen Sodium,(S)', 'Naproxen sodium (USP)', 'L-(-)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid sodium salt', 'Opera_ID_1200', 'Lopac-M-1275', 'SCHEMBL7361', 'MLS001076076', 'MLS001424214', 'NAPROXEN SODIUM [VANDF]', 'CHEMBL1200806', 'NAPROXEN SODIUM [MART.]', 'NAPROXEN SODIUM [USP-RS]', 'NAPROXEN SODIUM [WHO-DD]', 'NAPROXEN SODIUM SALT [MI]', 'HMS1570O04', 'HMS2052G05', 'HMS2230D08', 'HMS3262O06', 'HMS3269J19', 'HMS3413P03', 'HMS3884G04', 'Tox21_110774', 'Tox21_500792', 'HY-15030A', 'Naproxen sodium, 98.0-102.0%', 'NAPROXEN SODIUM [EP IMPURITY]', 'NAPROXEN SODIUM [ORANGE BOOK]', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (S)-', 'AKOS015895696', 'AKOS015994759', 'NAPROXEN SODIUM [EP MONOGRAPH]', 'NAPROXEN SODIUM [USP IMPURITY]', 'Tox21_110774_1', 'BCP9000977', 'CCG-101082', 'KS-5141', 'LP00792', 'NAPROXEN SODIUM [USP MONOGRAPH]', '2-NAPHTHALENEACETIC ACID, 6-METHOXY-alpha-METHYL-, SODIUM SALT, L-(-)-', 'ALEVE-D COMPONENT NAPROXEN SODIUM', 'NCGC00016166-01', 'NCGC00016759-04', 'NCGC00017097-02', 'NCGC00094127-01', 'NCGC00261477-01', 'TREXIMET COMPONENT NAPROXEN SODIUM', 'BCP0726000300', 'NAPROXEN SODIUM COMPONENT OF ALEVE-D', 'EU-0100792', 'M3406', 'NAPROXEN SODIUM COMPONENT OF TREXIMET', 'S1626', 'SW197105-3', 'BIM-0050769.0001', 'D00970', 'M 1275', 'sodium (S)-2-(6-methoxy-2-naphthyl)propionate', 'A818221', 'Naproxen sodium, meets USP testing specifications', 'sodium(S)-2-(6-methoxynaphthalen-2-yl)propanoate', 'W-107195', 'Q27107504', '(2s)-2-(6-methoxy(2-naphthyl))propanoic acid sodium salt', '(2S)-2-(6-Methoxy-2-naphthyl)propanoic acid sodium salt', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid sodium', 'Naproxen sodium, United States Pharmacopeia (USP) Reference Standard', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (.alpha.S)- (1:1)', 'Naproxen sodium, Pharmaceutical Secondary Standard; Certified Reference Material', 'NAPROXEN', 'Naproxen (sodium)', '26159-34-2']"	230.094294	2.09096	missing	mcebio	pluskal_mce_1D3_G9_id
SRQYLNYQAPCPIR-UHFFFAOYSA-N	SRQYLNYQAPCPIR	CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1	CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1	1271738-62-5	['1271738-62-5', 'MI-2', '4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-propylthieno[2,3-d]pyrimidine', '4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine', 'Menin-MLL inhibitor MI-2', 'Thieno[2,3-d]pyrimidine, 4-[4-(4,5-dihydro-5,5-dimethyl-2-thiazolyl)-1-piperazinyl]-6-propyl-', '4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-Propylthieno[2,3-D]pyrimidine', '4-(4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl)-6-propylthieno[2,3-d]pyrimidine', 'Menin-MLL Inhibitor 2', 'MI 2 (Menin-MLL Inhibitor)', 'MI-2 (Menin-MLL Inhibitor)', 'CHEMBL3586089', 'MI-2, Menin-MLL inhibitor 2', 'SCHEMBL12789963', 'MI 2 (Menin-MLL Inhibitor)?', 'DTXSID40716734', 'CHEBI:124925', 'BDBM152235', 'BCP11053', 'EX-A1565', 'WAC73862', 'MFCD22575021', 's7618', 'AKOS016000432', 'CCG-268359', 'CS-0771', 'NCGC00345491-06', 'AC-35931', 'AS-74497', 'DA-46475', 'HY-15222', 'F31160', 'Menin-MLL inhibitor 2 pound>>MI 2 pound>>MI2', 'US8993552, 70', 'A899077', 'Q27215237', '4-[4-(5,5-dimethyl-4H-thiazol-2-yl)-1-piperazinyl]-6-propylthieno[2,3-d]pyrimidine', '4-[4-(5,5-dimethyl-4H-thiazol-2-yl)piperazin-1-yl]-6-propyl-thieno[2,3-d]pyrimidine', '1-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)-4-{6-propylthieno[2,3-d]pyrimidin-4-yl}piperazine', '1-(5,5-DIMETHYL-4H-1,3-THIAZOL-2-YL)-4-{6-PROPYLTHIENO[2,3-D]PYRIMIDIN-4-YL}PIPERAZINE', '4-(4-(5,5-DIMETHYL-4,5-DIHYDROTHIAZOL-2-YL)-PIPERAZIN-1-YL)-6-PROPYLTHIENO[2,3-D]PYRIMIDINE', 'Menin-MLL Inhibitor', 'FT-0707243', '1271738-62-5', 'Menin-MLL inhibitor MI-2', '1271738-62-5']	375.155138	2.7834600000000016	positive	mcebio	pluskal_mce_1D3_G9_id
FBOZXECLQNJBKD-ZDUSSCGKSA-N	FBOZXECLQNJBKD	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	methotrexate	['methotrexate', '59-05-2', 'Amethopterin', 'Rheumatrex', 'Methylaminopterin', 'Metatrexan', 'Hdmtx', 'Abitrexate', 'Trexall', 'Mexate', 'Ledertrexate', 'Methylaminopterinum', 'Methotrexatum', 'Antifolan', '(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid', 'MTX', '4-Amino-10-methylfolic acid', 'Amethopterine', 'Metotrexato', 'Emtexate', 'Maxtrex', 'Rasuvo', 'Methotrexate hydrate', 'A-Methopterin', 'L-Amethopterin', 'A-Methpterin', 'Amethopterin L-', 'Folex-Pfs', 'Methotrexat-Ebewe', 'NSC-740', 'Methotrexate, L-', 'N-Bismethylpteroylglutamic acid', 'Farmitrexat', 'Medsatrexate', 'Methoblastin', 'Methotextrate', 'Methotrexat', 'Metotressato', 'Brimexate', 'Emthexat', 'Emthexate', 'Fauldexato', 'Lantarel', 'Lumexon', 'Metrotex', 'Novatrex', 'Otrexup', 'Tremetex', 'Trexeron', 'Trixilem', 'Texate', 'Metex', 'Mexate-Aq', 'NCI-C04671', 'CL-14377', 'Folex', '133073-73-1', 'Methotrexate Lpf', 'CCRIS 1109', 'Nordimet', 'Xatmep', 'EMT 25,299', '4-Aminomethylpteroylglutamic acid', 'HSDB 3123', 'NSC 740', 'CL 14377', 'UNII-YL5FZ2Y5U1', 'Methotrexatum [INN-Latin]', 'Metotrexato [INN-Spanish]', 'EINECS 200-413-8', 'YL5FZ2Y5U1', 'R 9985', 'JYLAMVO', 'REDITREX', 'NSC740', 'DTXSID4020822', 'CHEBI:44185', 'AI3-25299', 'TCMDC-125858', 'X 133', '4-Amino-N(sup 10)-methylpteroylglutamic acid', 'ADX-2191', 'MPI-2505', 'WR-19039', 'CHEMBL34259', 'DTXCID80822', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid', 'R-9985', 'Kyselina 4-amino-N(sup 10)-methylpteroylglutamova', 'N-(p-(((2,4-Diamino-6-pteridyl)methyl)methylamino)benzoyl)glutamic acid', 'L-(+)-N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)glutamic acid', 'N-(4-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamicacid', 'N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid', 'N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-(+)-glutamic acid', 'N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid', 'CL14377', 'Methotrexate [USAN:USP:INN:BAN:JAN]', 'NCGC00025060-04', '4-amino-N(10)-methylpteroylglutamic acid', 'MFCD00150847', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova', 'METHOTREXATE (IARC)', 'METHOTREXATE [IARC]', 'Methotrexatum (INN-Latin)', 'Metotrexato (INN-Spanish)', '(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid', 'Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-', 'METHOTREXATE (MART.)', 'METHOTREXATE [MART.]', 'METHOTREXATE (USP-RS)', 'METHOTREXATE [USP-RS]', 'Metotressato [DCIT]', 'Methotrexate, d-', 'METHOTREXATE (EP MONOGRAPH)', 'METHOTREXATE (USP IMPURITY)', 'METHOTREXATE [EP MONOGRAPH]', 'METHOTREXATE [USP IMPURITY]', 'METHOTREXATE (USP MONOGRAPH)', 'METHOTREXATE [USP MONOGRAPH]', 'MLS001401431', '[3H]methotrexate', 'Methotrexate (hydrate)', 'Methotrexate (USAN:USP:INN:BAN:JAN)', 'SMR000112001', '[3H]-methotrexate', 'folic acid antagonist', '4-Amino-10-methylfolic acid hydrate', 'SR-01000075682', 'SMR000449324', 'TCMDC-125488', 'Metolate', 'Antifolan hydrate', 'Intradose-MTX', 'MTX hydrate', '1dhi', '1dhj', '2drc', '4ocx', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid', 'CAS-59-05-2', 'Prestwick_322', 'Otrexup (TN)', 'Xatmep (TN)', 'L-METHOTREXATE', 'WR19039', 'OTREXUP PFS', 'Kyselina 4-amino-N(sup 10)-methylpteroylglutamova [Czech]', 'Methylaminopterin; MTX', 'DL-Amethopterin hydrate', 'Spectrum_001836', 'Tocris-1230', '4kn0', 'Methylaminopterin hydrate', 'Prestwick0_000135', 'Prestwick1_000135', 'Prestwick2_000135', 'Spectrum2_001077', 'Spectrum3_000497', 'Spectrum4_000616', 'Spectrum5_000958', 'Abitrexate (Methotrexate)', 'METHOTREXATE [MI]', 'METHOTREXATE [INN]', 'METHOTREXATE [JAN]', 'METHOTREXATE [HSDB]', 'METHOTREXATE [INCI]', 'METHOTREXATE [USAN]', 'NCIMech_000767', 'SCHEMBL3711', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova [Czech]', 'METHOTREXATE [VANDF]', 'BIDD:PXR0175', 'Lopac0_000020', 'KBioGR_001172', 'KBioSS_002341', 'Methotrexate Methylaminopterin', 'MLS000049968', 'MLS002154208', 'DivK1c_000114', 'METHOTREXATE [WHO-DD]', 'METHOTREXATE [WHO-IP]', 'SPBio_001094', 'SPBio_002149', 'Amethopterin (hydrate); CL14377 (hydrate); WR19039 (hydrate)', 'AMY235', 'cid_126941', 'cid_165528', 'GTPL4674', 'GTPL4815', 'SCHEMBL12421860', 'SCHEMBL23111732', 'BDBM18050', 'BDBM66082', 'HMS500F16', 'KBio1_000114', 'KBio2_002338', 'KBio2_004906', 'KBio2_007474', 'KBio3_001493', 'Methotrexate (JP17/USP/INN)', 'L01BA01', 'L04AX03', 'FBOZXECLQNJBKD-ZDUSSCGKSA-N', 'g301', 'NINDS_000114', 'Bio1_000486', 'Bio1_000975', 'Bio1_001464', 'HMS1568K12', 'HMS2095K12', 'HMS2233O18', 'HMS3260C21', 'HMS3414L09', 'HMS3678L07', 'HMS3712K12', 'METHOTREXATE [ORANGE BOOK]', 'APC-2002', 'BCP13701', 'GLUTAMIC ACID, N-(P-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-, L-(+)-', 'MPI-5004', 'Tox21_110944', 'Tox21_300269', 'Tox21_500020', 'CCG-35800', 'EMT-25299', 'METHOTREXATUM [WHO-IP LATIN]', 'MFCD00064370', 's1210', '(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid', 'AKOS016340329', 'Tox21_110944_1', 'CS-1732', 'DB00563', 'KS-5093', 'LP00020', 'SDCCGSBI-0050009.P003', 'IDI1_000114', 'SMP2_000020', '(methyl)amino)benzamido)pentanedioic acid', 'NCGC00025060-01', 'NCGC00025060-02', 'NCGC00025060-03', 'NCGC00025060-05', 'NCGC00025060-06', 'NCGC00025060-07', 'NCGC00025060-08', 'NCGC00025060-09', 'NCGC00025060-10', 'NCGC00025060-11', 'NCGC00025060-12', 'NCGC00025060-13', 'NCGC00025060-15', 'NCGC00025060-16', 'NCGC00254216-01', 'NCGC00260705-01', 'HY-14519', 'EU-0100020', 'G-301', 'NS00098764', 'SW198601-3', 'Methotrexate 1.0 mg/ml in Dimethyl Sulfoxide', 'C01937', 'D00142', 'EN300-119523', 'DL-4-Amino-N10-methylpteroylglutamic acid hydrate', 'Q422232', 'SR-01000597411', 'W-60383', '(S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)', 'Q-201366', 'SR-01000075682-1', 'SR-01000075682-2', 'SR-01000075682-6', 'SR-01000597411-1', 'W-105347', 'BRD-K59456551-001-09-3', 'BRD-K59456551-001-11-9', 'Methotrexate (1.0mg/mL in Methanol with 0.1N NaOH)', 'WLN: T66 BN DN GN JNJ CZ EZ H1N1&R DVMYVQ2VQ', 'Z1521553982', '4-AMINO-4-DEOXY-N(SUP 10)-METHYLPTEROYLGLUTAMATE', 'N,N,N,N-ETHYLENEDIAMINETETRA(METHYLENEPHOSPHONICACID)', 'Methotrexate, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate, United States Pharmacopeia (USP) Reference Standard', 'Glutamic acid,4-diamino-6-pteridinyl)methyl] methylamino]benzoyl]-, L-(+)-', 'L-Glutamic acid,4-diamino-6-pteridinyl)methyl]- methylamino]benzoyl]-', '(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)-(methyl)amino)benzamido)pentanedioic acid', 'GLUTAMIC ACID, N-(P-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-,L', 'L-Glutamic acid,N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-,hydrate(9ci)', 'Methotrexate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate, Pharmaceutical Secondary Standard; Certified Reference Material', 'N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid', 'N-[4-[[(2,4-Diamino-6-pteridinyl)methyl] methylamino]benzoyl]-L-glutamic acid', '(2S)-2-((4-(((2,4-DIAMINOPTERIDIN-6-YL)METHYL)(METHYL)AMINO)BENZOYL)AMINO)PENTANEDIOIC ACID', '(2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid;hydrate', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid;hydrate', '(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid;hydrate', '102613-64-9', 'Methotrexate - Abitrexate', 'L(+)-Amethopterin hydrate', 'Methotrexate hydrate (1:x)', 'ACT03341', 'STL535338', 'A10021', '7413-34-5', 'Methotrexate (disodium)', 'HY-14519A', 'CS-0013895', 'Amethopterin (disodium); CL14377 (disodium); WR19039 (disodium)', 'methotrexate', 'Methotrexate (disodium)', '7413-34-5']	454.171316	-1.4112699999999951	both	mcebio	pluskal_mce_1D3_G9_id
HCKUIVZXCXTBEH-PSRBGVDOSA-N	HCKUIVZXCXTBEH	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(CO)(CO)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	Deapioplatycodin D	['Deapioplatycodin D', '78763-58-3', 'DESAPIOPLATYCODIN D', 'Deapio-platycodin D', 'Deapi-platycodin D', 'Deapio-platycodin-D,Deapi-platycodin D,Deapioplatycodin D,Desapioplatycodin D', 'CHEBI:70446', 'DTXSID701316009', 'HY-N0588', 'MFCD21364037', 'AKOS037514623', 'AC-34650', 'MS-31954', 'CS-0009601', 'Q27138784', 'DesapioplatycodinD', 'Deapioplatycodin D', 'Deapioplatycodin D', '78763-58-3']	1092.535254	-3.843099999999986	negative	mcebio	pluskal_mce_1D3_G9_id
GPTFURBXHJWNHR-UHFFFAOYSA-N	GPTFURBXHJWNHR	CN1CCc2cc3c(cc2C(=O)Cc2c(C1)c1c(cc2)OCO1)OCO3	CN1CCc2cc3c(cc2C(=O)Cc2c(C1)c1c(cc2)OCO1)OCO3	protopine	"['protopine', '130-86-9', 'Corydinine', 'Fumarine', 'Biflorine', 'Macleyine', 'Protopin', 'Hypercorine', '7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-', 'CHEBI:16415', 'HSDB 3527', '7-Methyl-2,3:9,10-bis(methylenedioxy)-7,13a-secoberbin-13a-one', 'EINECS 204-999-6', 'UNII-UIW569HT35', 'UIW569HT35', 'AI3-62909', ""4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one"", ""Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-"", ""Bis(1,3)benzodioxolo(4,5-C:5',6'-g)azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-"", 'CHEMBL453019', ""7-Methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c][1,3]dioxolo[5',4':4,5]benzo[1,2-g]azecin-15(16H)-one"", 'DTXSID90156282', ""7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one"", 'Corydalis C', '7-methyl-2,3:9,10-bis(methylenebis(oxy))-7,13a-secoberbin-13a-one', '7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one', ""7-methyl-6,8,9,16-tetrahydrobis(1,3)benzodioxolo(4,5-c:5',6'-g)azecin-15(7H)-one"", 'Alk-3', 'Protopine (Corydinine)', 'PROTOPINE [MI]', '7-Methyl-6,8,9,16-tetrahydrodi[1,3]benzodioxolo[4,5-c:5,6-g]azecin-15(7H)-one', 'Oprea1_718853', 'Oprea1_722246', 'Protopine, analytical standard', 'SCHEMBL178013', 'DTXCID7078773', 'ACon1_001550', 'HMS3428D22', 'HMS3885M10', 'HY-N0793', 'TNP00339', 'BDBM50286643', 'CCG-36008', 'HSCI1_000268', 'MFCD00022322', 'NSC781768', 's3883', 'STL561430', 'AKOS000278163', 'CS-4249', 'NSC-781768', '4,6,7,14-Tetrahydro-5-methyl-bis[1,3]benzodioxolo[4,5-c-5,6-g]azecin-13(5H)-one', 'NCGC00017389-01', 'NCGC00017389-02', 'NCGC00142402-01', ""7-methyl-4H,6H,8H,9H,12H,16H-1,3-dioxoleno[4''',5'''-3'',4'']benzo[1'',2''-8', 9']azecino[5',4'-2,1]benzo[4,5-d]1,3-dioxolan-15-one"", ""7-Methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c][1,3]dioxolo[5',4':4,5]benzo[1,2-g]azecin-"", ""7-methyl-6,8,9,16-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c][1,3]dioxolo[5',4':4,5]benzo[1,2-g]azecin-15(7H)-one"", 'AC-34931', 'BS-15163', 'NS00014909', 'P2611', 'C05189', 'Q390706', 'SR-05000002290', 'SR-05000002290-2', 'BRD-K83302049-001-01-6', 'BRD-K83302049-003-01-2', '2D13E16B-20F9-4670-AD3E-02EE26A53C9C', ""4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c:5',6'-g)azecin-13(5h)-one"", ""4,6,7,14-Tetrahydro-5-methylbis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one"", '7-Methyl-6,8,9,16-tetrahydrodi[1,3]benzodioxolo[4,5-c:5,6-g]azecin-15(7H)-one #', '15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.0^{4,12}.0^{6,10}.0^{18,22}]tetracosa-1(24),4(12),5,10,17,22-hexaen-3-one', '15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one', 'FT-0674127', 'A14808', 'protopine', 'Protopine', '130-86-9']"	353.126323	0.48882	positive	mcebio	pluskal_mce_1D3_G9_id
KOGFZZYPPGQZFZ-BJNUKLAGSA-N	KOGFZZYPPGQZFZ	CC(O)CC1OCC(O)C(O)C1O	C[C@H](O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	(S)-Pro-xylane	['(S)-Pro-xylane', '(2S,3R,4S,5R)-2-((S)-2-Hydroxypropyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4S,5R)-2-[(2S)-2-hydroxypropyl]oxane-3,4,5-triol', 'SCHEMBL14159324', '(S)-Hydroxypropyl tetrahydropyrantriol', 'AKOS040758410', 'HY-108036A', 'MS-23036', 'CS-0130931', 'G17393', '868156-46-1', '(S)-Pro-xylane', '(S)-Pro-xylane', '868156-46-1']	192.099774	-1.7612000000000003	negative	mcebio	pluskal_mce_1D3_G9_id
JMOVFFLYGIQXMM-UHFFFAOYSA-N	JMOVFFLYGIQXMM	Cc1c2cccnc2c(O)c(Br)c1	Cc1c2cccnc2c(O)c(Br)c1	Tilbroquinol	['Tilbroquinol', '7-Bromo-5-methylquinolin-8-ol', '7175-09-9', 'Tilbroquinol [INN]', 'P6SB125NHA', 'Tilbroquinol (INN)', '7-Bromo-5-methyl-8-quinolinol', 'Tilbroquinolum', 'Tilbroquinolum [INN-Latin]', 'EINECS 230-533-6', 'UNII-P6SB125NHA', 'TILBROQUINOL [MART.]', 'TILBROQUINOL [WHO-DD]', 'SCHEMBL1441958', 'CHEMBL1788385', 'DTXSID80221973', 'CHEBI:134965', 'JMOVFFLYGIQXMM-UHFFFAOYSA-N', 'AMY23445', '8-hydroxy-7-bromo-5-methylquinoline', 'AKOS027381469', 'CS-1390', 'DB13222', 'HY-15537', 'MS-23386', 'FT-0757627', 'NS00044227', 'D07351', 'F84940', 'A917909', 'EN300-25989833', 'Q7802069', 'W-110201', '5-METHYL-7-BROMO-8-HYDROXYQUINOLINE', 'DB-074468', 'Tilbroquinol', 'Tilbroquinol', '7175-09-9']	236.978926	2.06578	positive	mcebio	pluskal_mce_1D3_G9_id
DOKZLKDGUQWMSX-HKBQPEDESA-N	DOKZLKDGUQWMSX	OCC(Cc1ccccc1)Nc1c2ncn(Cc3ccc(-c4ccccc4)cc3)c2nc(Oc2cc3c(cc2)CCC3)n1	OC[C@H](Cc1ccccc1)Nc1c2ncn(Cc3ccc(-c4ccccc4)cc3)c2nc(Oc2cc3c(cc2)CCC3)n1	QS11	"['QS11', '944328-88-5', 'QS 11', 'QS11 free', ""(S)-2-((9-([1,1'-biphenyl]-4-ylmethyl)-2-((2,3-dihydro-1H-inden-5-yl)oxy)-9H-purin-6-yl)amino)-3-phenylpropan-1-ol"", 'CHEMBL259181', '(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-3-phenylpropan-1-ol', '(2S)-2-{[9-(4-Biphenylylmethyl)-2-(2,3-dihydro-1H-inden-5-yloxy)-9H-purin-6-yl]amino}-3-phenyl-1-propanol', 'QS11free', 'QS 11 (QS11,BML-WN117)', 'Wnt Synergist, QS11', ""(2S)-2-[2-(Indan-5-yloxy)-9-(1,1'-biphenyl-4-yl)methyl)-9H-purin-6-ylamino]-3-phenyl-propan-1-ol"", 'MLS006010863', 'SCHEMBL1056416', 'CHEBI:94469', 'DTXSID90655225', 'EX-A2569', 'BDBM50373058', 'AKOS024457553', 'CCG-208078', 'CS-6989', 'NCGC00263207-01', 'NCGC00263207-03', 'AC-33203', 'AS-77605', 'HY-12762', 'SMR004701791', 'G13938', 'J-501013', 'BRD-K02526760-001-01-5', 'Q27166329', ""(2S)-2-({9-[([1,1'-Biphenyl]-4-yl)methyl]-2-[(2,3-dihydro-1H-inden-5-yl)oxy]-9H-purin-6-yl}amino)-3-phenylpropan-1-ol"", ""(2S)-2-[(9-{[1,1'-BIPHENYL]-4-YLMETHYL}-2-(2,3-DIHYDRO-1H-INDEN-5-YLOXY)PURIN-6-YL)AMINO]-3-PHENYLPROPAN-1-OL"", '(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]-6-purinyl]amino]-3-phenyl-1-propanol', 'QS11', 'QS11', '944328-88-5']"	567.263425	4.505390000000004	positive	mcebio	pluskal_mce_1D3_G9_id
HXUYKEGAEIYPKY-UHFFFAOYSA-N	HXUYKEGAEIYPKY	Cc1c2sc3ccccc3c(=O)c2c(NCCN(C)CCNc2c3ccc(Cl)cc3ncc2)cc1	Cc1c2sc3ccccc3c(=O)c2c(NCCN(C)CCNc2c3ccc(Cl)cc3ncc2)cc1	ROC-325	['ROC-325', '1859141-26-6', '1-((2-((2-((7-chloroquinolin-4-yl)amino)ethyl)(methyl)amino)ethyl)amino)-4-methyl-9H-thioxanthen-9-one', 'SCHEMBL19176275', 'ROC 325;ROC325', 'BCP20110', 's8527', 'AKOS032947072', 'CCG-269712', 'NCGC00651732-01', 'BS-16166', 'HY-103706', 'CS-0033428', 'C73573', '1-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one', '1-{[2-({2-[(7-chloroquinolin-4-yl)amino]ethyl}(methyl)amino)ethyl]amino}-4-methylthioxanthen-9-one', 'ROC-325', 'ROC-325', '1859141-26-6']	502.15941	5.179220000000004	positive	mcebio	pluskal_mce_1D3_G9_id
CVRXLMUYFMERMJ-UHFFFAOYSA-N	CVRXLMUYFMERMJ	c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1	c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1	TPEN	"['TPEN', '16858-02-9', ""N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine"", 'TPEDA', 'N1,N1,N2,N2-Tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine', ""1,2-Ethanediamine, N,N,N',N'-tetrakis(2-pyridinylmethyl)-"", ""N,N,N',N'-tetrakis(2-pyridylmethyl)ethane-1,2-diamine"", 'MFCD00036918', 'R9PTU1U29I', 'CHEBI:88217', ""N,N,N',N'-Tetrakis(2-pyridinylmethyl)-1,2-ethanediamine"", ""N,N,N',N'-Tetrakis(2-pyridylmethyl)-1,2-ethylenediamine"", 'UNII-R9PTU1U29I', ""N,N,N',N'-Tetrakis(2-pyridyl-methyl)ethylenediamine"", 'TPEN [MI]', ""1,2-Ethanediamine, N,N,N',N'-tetrakis(2-pyridinylmethyl)-, (OC-6-11)-"", 'BSPBio_001186', 'KBioGR_000526', 'KBioSS_000526', 'SCHEMBL231092', 'CHEMBL1472575', 'KBio2_000526', 'KBio2_003094', 'KBio2_005662', 'KBio3_000951', 'KBio3_000952', 'DTXSID50168583', ""N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine"", 'CVRXLMUYFMERMJ-UHFFFAOYSA-N', 'BDBM367675', 'Bio1_000452', 'Bio1_000941', 'Bio1_001430', 'Bio2_000433', 'Bio2_000913', 'HMS1362L07', 'HMS1792L07', 'HMS1990L07', 'HMS3403L07', 'BCP21291', 'EX-A1234', 'US10227327, TPEN', 's6962', 'AKOS015903640', 'CS-6042', 'ETHYL2,4-DIFLUOROBENZOYLACETATE', 'IDI1_002188', 'NCGC00163483-01', 'NCGC00163483-02', 'AC-27933', 'AS-70319', 'SY052905', 'HY-100202', 'TPEN - CAS 16858-02-9', 'T1487', 'A907766', 'J-010468', 'BRD-K10385824-001-02-8', ""N,N,N',N'-Tetrakis (2-pyridylmethyl)-ethylenediamine"", 'Q27160135', ""N,N,N',N'-Tetrakis(2-pyridylmethyl)-1,2-diaminoethane"", '1,2-Ethanediamine, N^1,N^1,N^2,N^2-tetrakis(2-pyridinylmethyl)-', '(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)bis[(pyridin-2-yl)methyl]amine', 'N(1),N(1),N(2),N(2)-tetrakis[(pyridin-2-yl)methyl]ethane-1,2-diamine', 'N,N,N inverted exclamation mark ,N inverted exclamation mark -Tetrakis(2-pyridylmethyl)ethylenediamine', 'FT-0675081', 'n,n,n,n-tetrakis(2-pyridylmethyl)ethylenediamine', ""1,2-Ethanediamine,N,N,N',N'-tetrakis(2-pyridinylmethyl)-"", 'TPEN', 'TPEN', '16858-02-9']"	424.237545	3.752360000000003	positive	mcebio	pluskal_mce_1D3_G9_id
MTCQOMXDZUULRV-ADOAZJKMSA-N	MTCQOMXDZUULRV	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)CC3CC12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)C[C@H]3C[C@@H]12	Sancycline	['Sancycline', '808-26-4', 'Bonomycin', '6-Demethyl-6-deoxytetracycline', 'Sancycline free base', 'Norcycline', 'GS 2147', 'ODN00F2SJG', 'GS-2147', '808-26-4 (free base)', 'DTXSID5057836', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'Sanciclina', 'Sancyclinum', '(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'NSC51812', 'Sancycline [USAN:INN]', 'Sancyclinum [INN-Latin]', 'UNII-ODN00F2SJG', 'Sanciclina [INN-Spanish]', 'NSC 51812 (as hydrochloride)', 'Bonomycin (TN)', 'SANCYCLINE [MI]', 'SANCYCLINE [INN]', 'Sancycline (USAN/INN)', 'SANCYCLINE [USAN]', 'SCHEMBL112644', 'SCHEMBL1649653', 'CHEMBL2009312', 'DTXCID6031625', 'SCHEMBL23271182', 'EX-A210', 'CHEBI:135671', 'XDVCLKFLRAWGIT-ADOAZJKMSA-N', 'Tox21_113907', 'MFCD00864992', 's5859', 'AKOS022186417', 'AKOS037517260', 'CS-5602', 'NCGC00262909-01', '4beta-Dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12abeta-tetrahydroxy-1,11-dioxo-2-naphthacencarboxamid', 'BS-22405', 'CAS-808-26-4', 'HY-17466', 'NCI60_004256', 'NS00011902', 'D05796', 'A864642', 'Q27285586', '(4S,4aS,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4AS,5AR,12AS)-4-(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-2-NAPHTHACENECARBOXAMIDE', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,12aalpha))-', '4-Dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-napththacenecarboxamide, hydrochloride', 'Bonomycin;6-Demethyl-6-deoxytetracycline', 'Bonomycin; 6-Demethyl-6-deoxytetracycline', 'Sancycline', 'Sancycline', '808-26-4']	414.142701	-0.6078299999999983	missing	mcebio	pluskal_mce_1D3_G10_id
ZQDPYAPUFMILTB-NTMALXAHSA-N	ZQDPYAPUFMILTB	CCN1C(=O)C(=Cc2ccccc2)SC1=S	CCN1C(=O)/C(=C/c2ccccc2)SC1=S	BTR-1	['BTR-1', '18331-34-5', '1220624-78-1', '(Z)-5-benzylidene-3-ethyl-2-thioxothiazolidin-4-one', '5-Benzylidene-3-ethyl-2-thioxothiazolidin-4-one', 'CHEMBL307557', '4-Thiazolidinone, 3-ethyl-5-(phenylmethylene)-2-thioxo-', '(5Z)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one', '(5Z)-3-ETHYL-5-(PHENYLMETHYLIDENE)-2-SULFANYLIDENE-1,3-THIAZOLIDIN-4-ONE', 'SCHEMBL24129903', 'HMS1416I05', 'BDBM50092280', 'STK180872', 'AKOS002774435', 'BS-16155', 'HY-111617', 'CS-0088709', 'AB00084050-01', 'SR-01000207901', 'SR-01000207901-1', 'Z44297108', 'F0379-0001', '(5Z)-5-benzylidene-3-ethyl-2-thioxo-1,3-thiazolidin-4-one', '3-Ethyl-5-[1-phenyl-meth-(Z)-ylidene]-2-thioxo-thiazolidin-4-one', '3-ethyl-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one', '(5Z)-2-Thioxo-3-ethyl-5-benzylidenethiazolidine-4-one', 'BTR-1', 'BTR-1', '18331-34-5']	249.028206	2.852990000000001	missing	mcebio	pluskal_mce_1D3_G10_id
IIBBFGMVMNZMGA-UHFFFAOYSA-N	IIBBFGMVMNZMGA	COc1ccc(-c2c(O)c(=O)c3ccccc3o2)cc1	COc1ccc(-c2c(O)c(=O)c3ccccc3o2)cc1	6889-78-7	"['6889-78-7', ""4'-Methoxyflavonol"", ""3-Hydroxy-4'-methoxyflavone"", '3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one', '3-hydroxy-2-(4-methoxyphenyl)chromen-4-one', '3-Hydroxy-4-methoxyflavone', '4H-1-Benzopyran-4-one, 3-hydroxy-2-(4-methoxyphenyl)-', 'NSC 102030', 'NSC-102030', '328R9ELU9F', '2-(4-Methoxyphenyl)-3-hydroxyflavone', 'NSC102030', 'ST066904', '4-METHOXYFLAVONOL', 'UNII-328R9ELU9F', 'Oprea1_311422', 'Oprea1_769880', ""3-Hydroxy-4'-methoxyflavanone"", 'CHEMBL406834', 'SCHEMBL4649637', 'DTXSID60218967', 'JS-057C', ""Flavone, 3-hydroxy-4'-methoxy-"", 'IIBBFGMVMNZMGA-UHFFFAOYSA-N', 'HMS1766G03', ""3-Hydroxy-4'-methoxyflavone, 97%"", 'LMPK12111617', 'MFCD00017682', 'STK753122', '2-(4-Methoxyphenyl)-3-hydroxyflavon', 'AKOS000638962', '3-Hydroxy-2-(4-methoxyphenyl)chromone', 'CCG-104046', 'NCGC00142582-01', 'PD117621', 'DB-055202', 'HY-111803', 'CS-0092575', 'EU-0034899', 'H1405', 'NS00115985', '3-hydroxy-2-(4-methoxyphenyl)-chromen-4-one', 'EN300-18222520', 'SR-01000395025', 'J-512615', 'SR-01000395025-1', 'Q63408844', 'Z56965928', '3-Hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one,3-hydroxy-2-(4-methoxyphenyl)-', 'FT-0636282', '6889-78-7', ""4'-Methoxyflavonol"", '6889-78-7']"	268.073559	2.3408300000000004	missing	mcebio	pluskal_mce_1D3_G10_id
NSMODRMOSSBWGQ-UHFFFAOYSA-N	NSMODRMOSSBWGQ	CCOC(=O)c1cnc(-c2ncc(C(=O)OCC)s2)cc1	CCOC(=O)c1cnc(-c2ncc(C(=O)OCC)s2)cc1	Diethyl-pythiDC	['Diethyl-pythiDC', '1821370-70-0', '6-(5-Ethoxycarbonyl-thiazol-2-yl)-nicotinic acid ethyl ester', 'ethyl 2-(5-ethoxycarbonylpyridin-2-yl)-1,3-thiazole-5-carboxylate', 'ethyl 6-[5-(ethoxycarbonyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate', 'SCHEMBL18093555', 'WXC37070', 'AKOS040741639', 'MS-24433', 'HY-103068', 'CS-0023778', 'G16431', 'Diethyl-pythiDC', 'Diethyl-pythiDC', '1821370-70-0']	306.067428	2.06906	positive	mcebio	pluskal_mce_1D3_G10_id
WSBVZEKIZWIJQO-UHFFFAOYSA-N	WSBVZEKIZWIJQO	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(I)cc2)[nH]4)[nH]3)CC1	CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(I)cc2)[nH]4)[nH]3)CC1	para-iodoHoechst 33258	"['para-iodoHoechst 33258', '158013-43-5', 'P-Iodo Hoechst', 'Paraiodohoechst', '2-(4-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole', 'para-iodoHoechst33258', 'SCHEMBL340370', 'SCHEMBL26252732', 'DTXSID80935846', ""2,6'-Bi-1H-benzimidazole,2'-(4-iodophenyl)-6-(4-methyl-1-piperazinyl)-"", 'AKOS030526597', 'CS-1320', 'HY-15632', 'MS-29870', 'F84932', 'A906609', 'Q27455548', ""2'-(4-Iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazole"", ""2'-(4-iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole"", ""2'-(4-Iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzo[d]imidazole"", 'para-iodoHoechst 33258', 'para-iodoHoechst 33258', '158013-43-5']"	534.102893	3.132110000000001	both	mcebio	pluskal_mce_1D3_G10_id
VUOYAALVGSMUHC-UHFFFAOYSA-N	VUOYAALVGSMUHC	O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1	O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1	2227549-00-8	['2227549-00-8', 'BI 01383298', 'BI01383298', '1-((3,5-Dichlorophenyl)sulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide', 'BI-01383298', '1-(3,5-dichlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide', 'CHEMBL4757114', 'SCHEMBL20258706', 'GTPL11242', 'BCP32582', 'EX-A3452', 'AKOS037515660', 'AC-36394', 'BB168324', 'BS-16543', 'HY-124738', 'CS-0087520', 'D81077', 'BI01383298; BI-01383298', '1-(3,5-Dichlorophenylsulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide', '1-(3,5-dichlorobenzenesulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide', '1-[(3,5-dichlorophenyl)dioxo-|E6-sulfanyl]-N-[(4-fluorophenyl)methyl]hexahydropyridine-4-carboxamide', '1-[(3,5-Dichlorophenyl)sulfonyl]-N-[(4-fluorophenyl)methyl]-4-piperidinecarboxamide', '2227549-00-8', 'BI 01383298', '2227549-00-8']	444.047747	3.686880000000003	both	mcebio	pluskal_mce_1D3_G10_id
OAIHSWLLDNASTO-UHFFFAOYSA-N	OAIHSWLLDNASTO	Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1	Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1	Sigma-1 receptor antagonist 3	['Sigma-1 receptor antagonist 3', '1639220-17-9', 'CHEMBL3359237', '5-chloro-2-(4-fluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine', '5-Chloro-2-(4-fluorophenyl)-4-methyl-6-(3-(piperidin-1-yl)propoxy)pyrimidine', '5-chloro-2-(4-fluorophenyl)-4-methyl-6-[3-(piperidin-1-yl)propoxy]pyrimidine', 'BDBM50034088', 'AKOS040738209', 'MS-25793', 'HY-125820', 'CS-0100210', 'G17070', 'Sigma-1 receptor antagonist 3', 'Sigma-1 receptor antagonist 3', '1639220-17-9']	363.151368	3.6021800000000024	positive	mcebio	pluskal_mce_1D3_G10_id
ARYPMCPJIWUCIP-UHFFFAOYSA-N	ARYPMCPJIWUCIP	Cc1ncc([N+](=O)[O-])n1CCc1ccncc1	Cc1ncc([N+](=O)[O-])n1CCc1ccncc1	Panidazole	['Panidazole', '13752-33-5', '4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridine', '08AHL2YV5K', '4-(2-(2-Methyl-5-nitroimidazol-1-yl)ethyl)pyridine', 'Panidazole [INN:BAN]', '4-(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl)pyridine', 'Panidazolum', 'Panidazol', 'Panidazol [INN-Spanish]', 'Panidazolum [INN-Latin]', 'EINECS 237-334-3', 'UNII-08AHL2YV5K', 'BRN 0533483', '4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]pyridine', 'PANIDAZOLE [INN]', 'SCHEMBL1245096', 'CHEMBL2105336', 'DTXSID50160209', 'Pyridine, 4-(2-(2-methyl-5-nitroimidazol-1-yl)ethyl)-', 'AKOS037645027', 'AKOS040744336', 'CS-6643', 'AS-56246', 'HY-101715', 'NS00024463', 'D85659', 'Q27236397', '5-nitro-2-methyl-1-[2-(4-pyridinyl)-ethyl]-imidazole', 'Pyridine, 4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-; Pyridine, 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]- (8CI); 2-Methyl-5-nitro-1-[2-(4-pyridyl)ethyl]imidazole; Panidazole', 'Panidazole', 'Panidazole', '13752-33-5']	232.096026	1.2473899999999998	positive	mcebio	pluskal_mce_1D3_G10_id
KQZVSTAVTJCKDG-DRSBITMPSA-N	KQZVSTAVTJCKDG	C=C(C)C1CCC2(C(=O)OCC(N)(CO)CO)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(N)(CO)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	NVX-207	['NVX-207', '745020-66-0', 'NVX207', 'Q2RA5BK4A7', 'UNII-Q2RA5BK4A7', '2-Amino-3-hydroxy-2-(hydroxymethyl)propyl acetylbetulinate acetylbetulinic acid 2-amino-3-hydroxy-2-(hydroxymethyl)propyl ester', '2-Amino-3-hydroxy-2-(hydroxymethyl)propyl (3beta)-3-(acetyloxy)lup-20(29)-en-28-oate', '[2-Amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate', '2-amino-3-hydroxy-2-(hydroxymethyl)propyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylate', 'Lup-20(29)-en-28-oic acid, 3-(acetyloxy)-, 2-amino-3-hydroxy-2-(hydroxymethyl)propyl ester, (3beta)-', 'CHEMBL1210108', 'SCHEMBL12752871', '2-amino-3-hydroxy-2-hydroxymethylpropyl 3-acetylbetulinoate', 'AKOS040742323', 'CS-6794', 'MS-30626', 'HY-101597', 'G16076', '2-AMINO-3-HYDROXY-2-(HYDROXYMETHYL)PROPYL (3.BETA.)-3-(ACETYLOXY)LUP-20(29)-EN-28-OATE', 'LUP-20(29)-EN-28-OIC ACID, 3-(ACETYLOXY)-, 2-AMINO-3-HYDROXY-2-(HYDROXYMETHYL)PROPYL ESTER, (3.BETA.)-', 'NVX-207', 'NVX-207', '745020-66-0']	601.434239	5.801000000000005	both	mcebio	pluskal_mce_1D3_G10_id
KOGFZZYPPGQZFZ-QVAPDBTGSA-N	KOGFZZYPPGQZFZ	CC(O)CC1OCC(O)C(O)C1O	CC(O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	Pro-xylane	['Pro-xylane', '439685-79-7', 'Hydroxypropyl tetrahydropyrantriol', 'Mexoryl SBB', 'Pro-xylane (pharmaceutical)', '(2S,3R,4S,5R)-2-(2-hydroxypropyl)tetrahydro-2H-pyran-3,4,5-triol', '4U3GMG1OT1', '(2S,3R,4S,5R)-2-(2-hydroxypropyl)oxane-3,4,5-triol', 'UNII-4U3GMG1OT1', 'CHEMBL479843', 'SCHEMBL1660373', 'L-Gluco-octitol, 1,5-anhydro-6,8-dideoxy-, (7XI)-', 'DTXSID10196004', 'WLZ2819', 'KOGFZZYPPGQZFZ-QVAPDBTGSA-N', 'ER4017', 'AKOS040742450', 'DB13121', 'ER-4017', 'c-beta-d-xylopyranoside-2-hydroxypropane', 'TS-08006', 'HY-108036', 'CS-0027204', 'HYDROXYPROPYL TETRAHYDROPYRANTRIOL [INCI]', 'pro-xylane pound>>Hydroxypropyl tetrahydropyrantriol', 'Nano Liposomal HYDROXYPROPYL TETRAHYDROPYRANTRIOL', 'Q27260499', '(2S,3R,4S,5R)-2-(2-hydroxypropyl)oxane-3,4,5-trio', 'L-GLUCO-OCTITOL, 1,5-ANHYDRO-6,8-DIDEOXY-, (7.XI.)-', 'Hydroxypropyl tetrahydropyrantriolHydroxypropyl tetrahydropyrantriol', 'Pro-xylane', 'Pro-xylane', '439685-79-7']	192.099774	-1.7612000000000003	negative	mcebio	pluskal_mce_1D3_G10_id
RJQYGCGMQYVVIB-UHFFFAOYSA-N	RJQYGCGMQYVVIB	N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O	N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O	1883602-21-8	['1883602-21-8', 'TES-1025', '2-(3-(((5-cyano-6-oxo-4-(thiophen-2-yl)-1,6-dihydropyrimidin-2-yl)thio)methyl)phenyl)acetic acid', '2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid', '8EK', 'CHEMBL4071212', 'SCHEMBL17548496', 'TQR1226', 'DTXSID501122604', 'GLXC-25649', 'MS-26296', 'HY-111365', 'CS-0039848', '2-[3-[(5-Cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid', '3-[[[5-Cyano-1,6-dihydro-6-oxo-4-(2-thienyl)-2-pyrimidinyl]thio]methyl]benzeneacetic acid', '1883602-21-8', 'TES-1025', '1883602-21-8']	383.039833	3.5372100000000017	both	mcebio	pluskal_mce_1D3_G11_id
SJXNPGGVGZXKKI-NYYWCZLTSA-N	SJXNPGGVGZXKKI	CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1	CC(F)(F)c1c(-c2c(Oc3ccc(/C=C/C(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1	LSZ-102	['LSZ-102', '2135600-76-7', 'LSZ102', '0Y175XGX4P', '(E)-3-(4-((2-(2-(1,1-difluoroethyl)-4-fluorophenyl)-6-hydroxybenzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid', '(E) -3- (4-((2-(2- (1,1-Difluoroethyl)-4-fluorophenyl)-6-hydroxybenzo[b]thiophen-3-yl)oxy)phenyl)acrylic Acid', '(E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid', 'UNII-0Y175XGX4P', 'CHEMBL4076124', 'SCHEMBL17334098', 'GTPL12145', 'LSZ 102', 'SJXNPGGVGZXKKI-NYYWCZLTSA-N', 'BDBM269484', 'BCP29222', 'EX-A1874', 'LSZ-102?', 'NSC814025', 'AKOS040741976', 'DB15362', 'NSC-814025', 'compound 10 [PMID: 29562737]', 'AC-36747', 'BL166455', 'MS-28696', 'HY-111486', 'CS-0042193', 'US10058534, 139', 'Q50825475', '(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid', '(E)-3-(4-((2-(2-(1,1-difluoroethyl)-4-fluorophenyl)-6-hydroxybenzo [b]thiophen-3-yl)oxy)phenyl)acrylic acid', '(E)-3-[4-[[2-[2-(1, 1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid', 'LSZ-102', 'LSZ-102', '2135600-76-7']	470.079965	5.109710000000004	negative	mcebio	pluskal_mce_1D3_G11_id
YSUBLPUJDOWYDP-UHFFFAOYSA-N	YSUBLPUJDOWYDP	CCOc1cc(N)c(Oc2ccc(OCc3c(F)ccc(F)c3)cc2)cc1	CCOc1cc(N)c(Oc2ccc(OCc3c(F)ccc(F)c3)cc2)cc1	223104-29-8	['223104-29-8', 'SEA0400', '2-(4-((2,5-DIFLUOROBENZYL)OXY)PHENOXY)-5-ETHOXYANILINE', 'SEA-0400', 'SEA 0400', '2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline', '2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline', '2-(4-(2,5-difluorobenzyloxy)phenoxy)-5-ethoxyaniline', '2-[4-[(2,5-Difluorobenzyl)oxy]phenoxy]-5-ethoxyaniline', '2-[4-(2,5-Difluorobenzyloxy)phenoxy]-5-ethoxyaniline', '2-{4-[(2,5-Difluorobenzyl)oxy]phenoxy}-5-ethoxyaniline', 'YSUBLPUJDOWYDP-UHFFFAOYSA-N', 'FD5010', 'SEA0400 free base', 'SCHEMBL742344', 'CHEMBL332214', 'GTPL4617', 'DTXSID00349269', 'EX-A950', '2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxybenzenamine', 'BCP09874', '(SEA 0400', 'MFCD07772188', 's6920', 'AKOS027252648', 'CS-1068', 'NCGC00378867-01', 'AC-33129', 'AS-55998', 'HY-15515', 'DB-111527', 'SEA0400, >=98% (HPLC)', 'A857902', 'J-690265', 'Q27088771', '2-[4-[(2,5-difluorophenyl)methoxy]-phenoxy]-5-ethoxyaniline', 'benzenamine, 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxy-', '2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxybenzenamine;SEA0400', '3-Chloro-1-(3,4-dichloro-phenyl)-4-morpholin-4-yl-pyrrole-2,5-dione', 'Benzenamine, 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxy- (9CI)', 'EKY', 'FT-0700268', '223104-29-8', 'SEA0400', '223104-29-8']	371.1333	3.032040000000002	positive	mcebio	pluskal_mce_1D3_G11_id
ZBRKMOHDGFGXLN-BQBZGAKWSA-N	ZBRKMOHDGFGXLN	O=C(O)C1CC1C(=O)c1cc(Cl)c(Cl)cc1	O=C(O)[C@H]1C[C@@H]1C(=O)c1cc(Cl)c(Cl)cc1	213400-34-1	['213400-34-1', 'UPF-648', 'UPF 648', '(1s,2s)-2-(3,4-Dichlorobenzoyl)cyclopropanecarboxylic Acid', 'CHEMBL3407929', '(1S,2S)-2-(3,4-DICHLOROBENZOYL)CYCLOPROPANE-1-CARBOXYLIC ACID', 'Cyclopropanecarboxylic acid, 2-(3,4-dichlorobenzoyl)-, (1R,2R)-rel-', '213400-12-5', 'SCHEMBL5310798', 'ZBRKMOHDGFGXLN-BQBZGAKWSA-N', 'BDBM50072083', 'AKOS027470152', 'CS-3567', 'HY-15600', 'MS-23648', 'E99012', 'Q27452085', '(1s,2s)-2-(3,4-dichlorobenzoyl)-cyclopropane-1-carboxylic acid', '(1S,2S)-2-[(3,4-dichlorophenyl)carbonyl]cyclopropane-1-carboxylic acid', '1HR', 'DBCC', '213400-34-1', 'UPF-648', '213400-34-1']	257.985049	2.8420900000000016	negative	mcebio	pluskal_mce_1D3_G11_id
HEDFFPYRFJKXQP-VJTSUQJLSA-N	HEDFFPYRFJKXQP	Cc1c(-c2ccc(CNC(=O)C3CC(O)CN3C(=O)C(C(C)C)N3Cc4ccccc4C3=O)cc2)scn1	Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)scn1	VL285	['VL285', '1448188-57-5', '(2S,4R)-4-hydroxy-1-((S)-3-methyl-2-(1-oxoisoindolin-2-yl)butanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide', '(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide', 'VL-285', 'SCHEMBL15126222', 'US10730870, Example 6', 'BDBM454843', '(2S,4R)-4-Hydroxy-1-((S)-3-methyl-2-(1-oxoisoindolin-2- yl)butanoyl)-N-(4-(4-methylthiazol-5- yl)benzyl)pyrrolidine-2-carboxamide', '(2S,4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-1-[(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide', 'BCP30479', 'EX-A2978', 'YHC18857', 'yl)benzyl)pyrrolidine-2-carboxamide', 'ZB1525', 'US10730870, Example 110', 'AKOS037653339', 'AT11305', 'VL-285; VL 285', 'VL-285?', 'AC-36306', 'yl)butanoyl)-N-(4-(4-methylthiazol-5-', 'HY-111663', 'CS-0089450', 'Z4119391197', '(2S,4R)-4-Hydroxy-1-((S)-3-methyl-2-(1-oxoisoindolin-2-', '(2S,4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-1-[(2S)-3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide', 'VL285', 'VL285', '1448188-57-5']	532.214427	2.7782600000000004	both	mcebio	pluskal_mce_1D3_G11_id
HQIDXEHGLJUNPT-JXOAFFINSA-N	HQIDXEHGLJUNPT	Cc1cn(C2OC(CO)C(N=[N+]=[N-])C2O)c(=O)nc1N	Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N	3'-Azido-3'-deoxy-5-methylcytidine	"[""3'-Azido-3'-deoxy-5-methylcytidine"", '1282040-14-5', '4-amino-1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one', '4-amino-1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one', 'AKOS040732308', 'MS-24006', 'PD102300', 'HY-111640', 'CS-0089191', 'F90318', ""3'-Azido-3'-deoxy-5-methylcytidine"", ""3'-Azido-3'-deoxy-5-methylcytidine"", '1282040-14-5']"	282.107653	-0.4720100000000004	positive	mcebio	pluskal_mce_1D3_G11_id
XREWXJVMYAXCJV-UHFFFAOYSA-N	XREWXJVMYAXCJV	CCOc1c2CN(c3ccc(CC(=O)NS(=O)(=O)c4ccccc4)cc3)C(=O)c2c(OCC)c2ccccc12	CCOc1c2CN(c3ccc(CC(=O)NS(=O)(=O)c4ccccc4)cc3)C(=O)c2c(OCC)c2ccccc12	439288-66-1	['439288-66-1', 'GW627368', 'GW 627368X', 'GW 627368', 'GW-627368X', 'GW627368X', '2-(4-(4,9-Diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)phenyl)-N-(phenylsulfonyl)acetamide', 'GW-627368', 'N-(benzenesulfonyl)-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetamide', 'A9P1ZGY0SE', '2-(4-(4,9-diethoxy-1-oxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)phenyl)-N-(phenylsulfonyl)acetamide', 'Benzeneacetamide, 4-(4,9-diethoxy-1,3-dihydro-1-oxo-2H-benz(f)isoindol-2-yl)-N-(phenylsulfonyl)-', 'UNII-A9P1ZGY0SE', '4-(4,9-diethoxy-1,3-dihydro-1-oxo-2H-benz[f]isoindol-2-yl)-N-(phenylsulfonyl)-benzeneacetamide', 'SCHEMBL238389', 'GTPL1953', 'CHEMBL1628527', 'C30H28N2O6S', 'DTXSID30195993', 'EX-A603', 'HMS3650M04', 'BCP15277', 'MFCD12912327', 'AKOS024458281', 'CS-4458', 'GW-627368X?', 'NCGC00344041-02', 'BS-17074', 'DA-42439', 'HY-16963', 'A842355', 'A857031', 'L024059', 'SR-01000946301', 'SR-01000946301-1', 'Q27077950', '2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-phenylsulfonylacetamide', 'GW 627368X; GW-627368X; GW627368; GW 627368; GW-627368', 'N-(benzenesulfonyl)-2-(4-{4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl}phenyl)acetamide', '2-[4-(4,9-diethoxy-3-oxidanylidene-1H-benzo[f]isoindol-2-yl)phenyl]-N-(phenylsulfonyl)ethanamide', '4-(4,9-diethoxy-1,3-dihydro-1-oxo-2h-benz[f]isoindol-2-yl)-N-(phenyl sulfonyl)-benzeneacetamide', 'N-(BENZENESULFONYL)-2-(4-{4,9-DIETHOXY-1-OXO-1H,2H,3H-BENZO[F]ISOINDOL-2-YL}PHENYL)ACETAMIDE', 'FT-0745240', '4-(4-,9-Diethoxy-1,3-dihydro-1-oxo-2H-benz[f]isoindol-2-yl)-N-(phenylsulfonyl)benzeneacetamide', '439288-66-1', 'GW627368', '439288-66-1']	544.166808	2.8392100000000005	both	mcebio	pluskal_mce_1D3_G11_id
FCLOIQHNUARDSR-UHFFFAOYSA-N	FCLOIQHNUARDSR	CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl	CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl	1439934-41-4	['1439934-41-4', 'ctx-0294885', 'CTX0294885', '2-((5-chloro-2-((4-(piperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide', 'CHEMBL5189795', '2-[(5-chloro-2-{[4-(piperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide', '2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide', 'Benzamide, 2-[[5-chloro-2-[[4-(1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]-N-methyl-', 'C22H24ClN7O', 'SCHEMBL14976454', 'EX-A649', 'BCP28558', 'BDBM50592470', 'MFCD28137930', 'AKOS026750324', 'CS-3608', '2-(5-chloro-2-(4-(piperazin-1-yl)phenylaMino)pyriMidin-4-ylaMino)-N-MethylbenzaMide', 'NCGC00390644-02', 'AC-35868', 'AS-74312', 'HY-15985', 'FT-0700201', 'J-690176', '5,6-Bis[(E)-benzylideneamino]-2-sulfanyl-4-pyrimidinol', 'CTX-0294885; CTX 0294885; CTX0294885; CTx 0294885', 'DA-34959', 'A14121', 'CTX-0294885 (hydrochloride)', 'CTX-0294885 hydrochloride', 'HY-15985A', 'CS-6524', 'MS-28795', 'CTX-0294885 hydrochloride (1439934-41-4 free base)', '2-[[5-chloro-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride', '1439934-41-4', 'CTX-0294885 (hydrochloride)', None]	437.173086	1.42864	both	mcebio	pluskal_mce_1D3_G11_id
QJTGTGYXESVKJU-UHFFFAOYSA-N	QJTGTGYXESVKJU	O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO	O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO	1613617-05-2	['1613617-05-2', '2-[2-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylcarbamoyloxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate', 'SAHA-CA', 'SCHEMBL16120564', 'EX-A3690', 'AKOS040744364', 'MS-31228', 'HY-111595', 'CS-0087916', 'G16668', '23-Chloro-10-oxo-3,6,9,14,17-pentaoxa-11-azatricosyl (4-(8-(hydroxyamino)-8-oxooctanamido)benzyl)carbamate', 'SAHA chloroalkane T1', '1613617-05-2', 'SAHA chloroalkane T1', '1613617-05-2']	718.355586	3.853780000000004	both	mcebio	pluskal_mce_1D3_G11_id
SETYDCSRABYHSW-UHFFFAOYSA-N	SETYDCSRABYHSW	CC(CCc1ccccn1)(CCc1ccccn1)C(=O)c1ccccc1	CC(CCc1ccccn1)(CCc1ccccn1)C(=O)c1ccccc1	195371-52-9	['195371-52-9', 'NSC 42834', 'JAK2 Inhibitor V, Z3', '2-methyl-1-phenyl-4-(pyridin-2-yl)-2-(2-(pyridin-2-yl)ethyl)butan-1-one', 'NSC-42834', 'JAK2 Inhibitor V Z3', 'JAK2 Inhibitor V,Z3', 'JAK2 Inhibitor V;Z3', 'MLS002608474', '2-methyl-1-phenyl-4-(pyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]butan-1-one', '2-methyl-1-phenyl-4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butan-1-one', 'C23H24N2O', 'NSC42834', 'Jak2-inhibitor-v,-z3', 'CHEMBL563485', 'SCHEMBL2452835', 'DTXSID40285798', 'EX-A124', 'HMS3092H09', 'BCP06498', 'VHA37152', 'MFCD00023550', 'AKOS026750637', 'NCGC00378905-04', 'AC-35221', 'AS-77826', 'DA-25948', 'HY-15480', 'SMR001527222', 'S6524', 'J-012654', 'FT-0700254', 'A14132', 'JAK2 Inhibitor V; Z3', '195371-52-9', 'NSC 42834', '195371-52-9']	344.188863	4.767070000000004	positive	mcebio	pluskal_mce_1D3_G11_id
RRBYYBWDUNSVAW-UHFFFAOYSA-N	RRBYYBWDUNSVAW	O=C1Nc2c(cc(Br)cc2)C12NN=C(c1ccccc1)S2	O=C1Nc2c(cc(Br)cc2)C12NN=C(c1ccccc1)S2	Lipofermata	"['Lipofermata', '297180-15-5', ""5-bromo-5'-phenyl-3'h-spiro[indoline-3,2'-[1,3,4]thiadiazol]-2-one"", ""5-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one"", ""5-bromo-5'-phenyl-spiro[3H-indole-3,2'(3'H)-[1,3,4]thiadiazol]-2(1H)-one"", 'thiadiazole derivative, 9', 'CBMicro_034701', 'C15H10BrN3OS', 'CHEMBL238012', 'SCHEMBL4355848', 'BDBM23994', 'EX-A3981', 'XLA18015', 'STK201789', ""5-bromo-5'-phenyl-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-2(1H)-one"", 'AKOS000611544', 'AKOS022003277', 'SB64012', 'AC-35640', 'BS-16812', 'BIM-0034721.P001', 'HY-116788', 'CS-0066519', 'VU0483193-1', 'D70069', 'AH-034/11364335', ""5-bromo-5''-phenyl-1,2-dihydro-3''H-spiro[indole-3,2''-[1,3,4]thiadiazole]-2-one"", ""5-bromo-5'-phenyl-1,2',3,3'-tetrahydrospiro[2H-indole-3,2'-(1,3,4)-thiadiazole]-2-one"", ""5-BROMO-5'-PHENYL-1,2-DIHYDRO-3'H-SPIRO[INDOLE-3,2'-[1,3,4]THIADIAZOL]-2-ONE"", ""5-BROMO-5'-PHENYL-1H,3'H-SPIRO[INDOLE-3,2'-[1,3,4]THIADIAZOL]-2-ONE"", ""SIT-4;5-bromo-5'-phenyl-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-2(1H)-one"", 'MFCD00770315', 'J3.549.618A', 'Lipofermata', 'Lipofermata', '297180-15-5']"	358.972795	2.762170000000001	missing	mcebio	pluskal_mce_1D3_G12_id
HSYSVXKJIVUNBR-UHFFFAOYSA-N	HSYSVXKJIVUNBR	O=S(=O)(NCCN1CCNCC1)c1cc(NCc2ccccc2)c(NC2CCCCC2)cc1	O=S(=O)(NCCN1CCNCC1)c1cc(NCc2ccccc2)c(NC2CCCCC2)cc1	UAMC-3203	['UAMC-3203', '2271358-64-4', '4-(cyclohexylamino)-3-[(phenylmethyl)amino]-N-[2-(1-piperazinyl)ethyl]-benzenesulfonamide', 'UAMC-3203 free base', '3-(benzylamino)-4-(cyclohexylamino)-N-(2-piperazin-1-ylethyl)benzenesulfonamide', 'UAMC3203', '3-(benzylamino)-4-(cyclohexylamino)-N-[2-(piperazin-1-yl)ethyl]benzenesulfonamide', 'CHEMBL4301351', 'SCHEMBL21245912', 'BCP30684', 'EX-A4549', 'UAMC 3203;UAMC3203', 'WQD35864', 's8792', 'AKOS037515666', 'TS-09135', 'HY-112909', 'CS-0067929', 'G16590', 'UAMC 3203', '2271358-65-5', 'UAMC-3203 hydrochloride', '4-(cyclohexylamino)-3-[(phenylmethyl)amino]-N-[2-(1-piperazinyl)ethyl]-benzenesulfonamide, monohydrochloride', '3-(benzylamino)-4-(cyclohexylamino)-N-(2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride', '3-(benzylamino)-4-(cyclohexylamino)-N-(2-(piperazin-1-yl)ethyl)benzenesulfonamide hydrochloride', 'UAMC-3203 HCl', 'CHEMBL4171787', 'SCHEMBL23148197', 'TQR0284', 'BCP30942', 'EX-A3052', 'AKOS037649131', 'HY-112909A', 'BS-16677', 'CS-0094599', 'D81112', 'UAMC-3203 HCl ;UAMC3203 HCl ;UAMC 3203 HCl ;UAMC 3203 hydrochloride ;UAMC3203 hydrochloride', 'UAMC-3203', 'UAMC-3203 hydrochloride', '2271358-65-5']	471.266796	2.302860000000001	missing	mcebio	pluskal_mce_1D3_G12_id
PSOVNZZNOMJUBI-UHFFFAOYSA-N	PSOVNZZNOMJUBI	CNC(=O)c1c(NC(=O)c2cc(Br)nn2-c2c(Cl)cccn2)c(C)cc(Cl)c1	CNC(=O)c1c(NC(=O)c2cc(Br)nn2-c2c(Cl)cccn2)c(C)cc(Cl)c1	Chlorantraniliprole	"['Chlorantraniliprole', '500008-45-7', 'CHLOANTRANILIPROLE', 'DPX-E2Y45', 'Rynaxpyr', 'Rynaxypyr', 'chlorantranilipole', 'Chlorantraniliprole [ISO]', 'UNII-622AK9DH9G', '622AK9DH9G', 'CHEBI:67113', 'HSDB 7877', 'CHEMBL399318', 'DTXSID2044345', '3-bromo-N-(4-chloro-2-methyl-6-((methylamino)carbonyl)phenyl)-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide', ""3-bromo-4-chloro-1-(3-chloro-2-pyridyl)-2'-methyl-6-(methylcarbamoyl)pyrazole-5'carboxanilide"", '3-bromo-N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide', '5-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)pyrazole-3-carboxamide', ""3-bromo-4'-chloro-1-(3-chloro-2-pyridyl)-2'-methyl-6'-(methylcarbamoyl)pyrazole-5-carboxanilide"", '3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide', '3-Bromo-N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide', '3-bromo-N-{4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl}-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide', '5-bromanyl-N-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide', 'Coragen', 'F0U', 'SCHEMBL29551', 'CHLORANTRANILIPROLE [MI]', 'DTXCID0024345', 'BCP12712', 'DKI 0001', 'BDBM50222771', 'MFCD11840831', 'AKOS015895788', 'DS-9084', 'USEPA/OPP Pesticide Code: 090100', '1H-Pyrazole-5-carboxamide, 3-bromo-N-', '3-bromo-4-chloro-1-(3-chloro-2-pyridyl)-2?-methyl-6-(methylcarbamoyl)pyrazole-5-carboxanilide', 'DB-071077', 'HY-112820', 'CS-0065743', 'NS00002799', 'C18454', 'A827923', 'Chlorantraniliprole 100 microg/mL in Acetonitrile', 'Q2301181', 'Chlorantraniliprole, PESTANAL(R), analytical standard', '3-bromo-N-[4-chloro-2-methyl-6- [(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide', '3-bromo-N-[4-chloro-2-methyl-6-[(methyl-amino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide', '3-bromo-N-[4-chloro-2-methyl-6-[(methylamino)-carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide', '3-Bromo-N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3- chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide', '5-bromo-N-[2-chloro-4-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloro-2-pyridinyl)-3-pyrazolecarboxamide', 'Pesticide4_Chlorantraniliprole_C18H14BrCl2N5O2_3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide', 'Chlorantraniliprole', 'Chlorantraniliprole', '500008-45-7']"	480.970792	3.522170000000002	both	mcebio	pluskal_mce_1D3_G12_id
GXTJETQFYHZHNB-GASCZTMLSA-N	GXTJETQFYHZHNB	CNC(=O)COc1cc2c(ccc(Nc3nc(N4CC(C)CC(C)C4)ncc3Cl)c2)n(C)c1=O	CNC(=O)COc1cc2c(ccc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)c2)n(C)c1=O	BI-3802	['BI-3802', '2166387-65-9', 'CHEMBL4640049', '2-((6-((5-Chloro-2-((3S,5R)-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl)amino)-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)oxy)-N-methylacetamide', '2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide', 'cis-2-((6-((5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl)amino)-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)oxy)-N-methylacetamide', '2-[6-[[5-Chloranyl-2-[(3~{s},5~{r})-3,5-Dimethylpiperidin-1-Yl]pyrimidin-4-Yl]amino]-1-Methyl-2-Oxidanylidene-Quinolin-3-Yl]oxy-~{n}-Methyl-Ethanamide', 'U52', 'SCHEMBL20284059', 'GTPL11338', 'EX-A3703', 'BDBM50545525', 'BI3802', 'AKOS040758744', 'AC-31541', 'MS-29018', 'HY-108705', 'CS-0030135', 'G16366', 'EN300-24196330', 'Z3476101182', '2-(6-(5-Chloro-2-(cis-3,5-dimethylpiperidin-1-yl)pyrimidin-4-ylamino)-1-methyl-2-oxo-1,2-dihydroquinolin-3-yloxy)-N-methylacetamide', '2-{[6-({5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl}amino)-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl]oxy}-N-methylacetamide', '2-{[6-({5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl}amino)-1-methyl-2-oxoquinolin-3-yl]oxy}-N-methylacetamide', '2408220-83-5', 'BI-3802', 'BI-3802', '2166387-65-9']	484.198966	2.1998300000000004	positive	mcebio	pluskal_mce_1D3_G12_id
XMAYWYJOQHXEEK-ZEQKJWHPSA-N	XMAYWYJOQHXEEK	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	ketoconazole	['ketoconazole', 'Nizoral', 'Levoketoconazole', 'Panfungol', 'Ketoderm', 'Fungarest', 'Fungoral', 'Ketoconazol', 'Ketoisdin', 'Ketozole', 'Extina', '(-)-Ketoconazole', 'Orifungal M', '65277-42-1', 'Normocort', '142128-57-2', 'Ketoconazolum', '2S,4R Ketoconazole', '2S,4R-Ketoconazole', 'COR-003', 'Xolegel', '(2S,4R)-ketoconazole', 'COR003', 'Ketoconazole, (2S,4R)-', '(-)-(2S,4R)-Ketoconazole', 'Levoketoconazole [USAN]', 'DIO-902', 'R9400W927I', '2DJ8R0NT7K', 'Kuric', 'CHEMBL295698', 'CHEBI:47518', 'J02AB02', 'R 41,400', '1-(4-(4-(((2S,4R)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethan-1-one', '1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone', 'R-41400', 'Nizoral a-D', 'KETOCONAZOLE (MART.)', 'KETOCONAZOLE [MART.]', '(+-)-cis-1-Acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', '1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', 'cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine', 'Ethanone, 1-(4-(4-(((2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)-', 'Piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis-', 'Piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, cis-', 'KETOCONAZOLE (USP-RS)', 'KETOCONAZOLE [USP-RS]', 'Brizoral', 'KETOCONAZOLE (EP IMPURITY)', 'KETOCONAZOLE [EP IMPURITY]', 'Sebazole', 'Teryzolin', 'Terzolin', 'KETOCONAZOLE (EP MONOGRAPH)', 'KETOCONAZOLE (USP IMPURITY)', 'KETOCONAZOLE [EP MONOGRAPH]', 'KETOCONAZOLE [USP IMPURITY]', 'KETOCONAZOLE (USP MONOGRAPH)', 'KETOCONAZOLE [USP MONOGRAPH]', 'Onofin K', 'NSC 317629', 'NSC-317629', '1-(4-(4-(((2S,4R)-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone', 'Ketoconazol [INN-Spanish]', 'Ketoconazolum [INN-Latin]', '(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', '(+/-)-CIS-1-ACETYL-4-(P-((2-(2,4-DICHLOROPHENYL)-2-(IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE', 'piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis-', 'UNII-2DJ8R0NT7K', 'ketoconazolo', 'Ketaconazole', 'DTXCID301437106', 'Ketodan', 'Recorlev', 'CeraSootheKET', 'SuffusionTRIS', '(+)-(2R,4S)-Ketoconazole', 'UNII-R9400W927I', 'HSDB 7447', 'Ketoconazole Foam', 'NCGC00016907-01', 'T8 Keto Flush', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'R 41400', 'EINECS 265-667-4', 'Nizoral (TN)', 'Xolegel (TN)', 'CAS-65277-42-1', 'cis-1-Acetyl-4-', 'Keto-C-Tris FLUSH', 'Keto-C-Tris WIPES', 'KW-1414', 'Ketoconazolum (Latin)', 'Ketomax TRIS FLUSH', 'BRN 4303081', 'Ketoconazole [USAN:USP:INN:BAN:JAN]', 'Ketoconazole Cream, 2%', 'KETOCONAZOLE [MI]', 'Lopac-K-1003', 'KETOCONAZOLE [INN]', 'KETOCONAZOLE [JAN]', 'TrizUltra Plus Keto Flush', 'KETOCONAZOLE [HSDB]', 'KETOCONAZOLE [INCI]', 'KETOCONAZOLE [USAN]', 'VETRASEB CERADERMTRIS', 'Frisco Antiseptic Ear Flush', 'Ketoconazole (JP17/USP)', 'KETOCONAZOLE [VANDF]', 'NIZORAL ANTI-DANDRUFF', 'SCHEMBL41473', 'Levoketoconazole (USAN/INN)', 'MLS006010227', 'KETOCONAZOLE [WHO-DD]', 'LEVOKETOCONAZOLE [INN]', 'Forticept Antiseptic Ear Flush', 'Forticept Antiseptic Ear Wipes', 'CORT-001', 'BDBM31768', 'CHEBI:47519', 'CHEBI:86411', 'GTPL11829', 'HY-B0105B', 'D01AC08', 'DTXSID60161949', 'G01AF11', 'LEVOKETOCONAZOLE [WHO-DD]', 'XMAYWYJOQHXEEK-ZEQKJWHPSA-N', 'KETOCONAZOLE [ORANGE BOOK]', 'Seborrheic Dermatitis Eczema Cream', 'MySimplePetLab Infected Ear Relief', 'Ketoconazole 0.2% Medicated Wipes', 'KETOCONAZOLUM [WHO-IP LATIN]', 'AKOS022172422', 'DB05667', 'DS-6676', 'NCGC00015577-01', 'NCGC00016907-02', 'NCGC00016907-03', 'NCGC00016907-04', 'NCGC00161836-01', 'NCGC00161836-02', 'SMR001819845', 'Pureskin Seborrheic Dermatitis Eczema Cream', 'CS-0016830', 'NS00075575', 'D00351', 'D10950', 'G14246', 'EN300-1721056', 'Q27120779', 'ANTIBACTERIAL and ANTIFUNGAL MEDICATED TRIS FLUSH', 'Z3219503092', '(2S,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', '1-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', '1-4-4-(2SR,4RS)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethoxyphenylpiperazin-1-ylethanone', '1-Acetyl-4-(4-(((2RS, 4SR)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', '72093-26-6', 'cis-(+)-1-Acetyl-4-4-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethoxyphenylpiperazine', 'cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-ketoconazol', 'Cis-1-Acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazole-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', 'Ethanone, 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-, rel-', 'Piperazine, (-)-1-acetyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-', 'rac-1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'rac-1-acetyl-4-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', 'Ketocanazole', 'Feoris, Nizoral', '(-)-Ketoconazol', 'ACT02655', '(-)-R 41400', '(-)-Ketoconazol; (-)-R 41400', 'ketoconazole', '(-)-Ketoconazole', '142128-57-2']	530.148761	3.3080700000000025	positive	mcebio	pluskal_mce_1D3_G12_id
ZUDXFBWDXVNRKF-UHFFFAOYSA-N	ZUDXFBWDXVNRKF	O=Cc1c2c(cc3c1[nH]c1ccccc13)[nH]c1ccccc12	O=Cc1c2c(cc3c1[nH]c1ccccc13)[nH]c1ccccc12	FICZ	['FICZ', '172922-91-7', '5,11-dihydroindolo[3,2-b]carbazole-6-carbaldehyde', '229020-82-0', '5,11-dihydroindolo[3,2-b]carbazole-12-carbaldehyde', 'Indolo[3,2-b]carbazole-6-carboxaldehyde, 5,11-dihydro-', 'CHEMBL472031', '6-FORMYLINDOLO [3,2-B] CARBAZOLE', '5H,11H-indolo[3,2-b]carbazole-6-carbaldehyde', 'Bio1_000123', 'Spectrum5_001953', 'CBiol_001837', 'BSPBio_001455', 'KBioGR_000175', 'KBioSS_000175', 'SCHEMBL528520', '5,11-Dihydroindolo[3,2-b]carbazole-6-carboxaldehyde', 'BML3-F10', 'CHEBI:94466', 'KBio2_000175', 'KBio2_002743', 'KBio2_005311', 'KBio3_000349', 'KBio3_000350', 'DTXSID30274338', 'Bio1_000612', 'Bio1_001101', 'Bio2_000175', 'Bio2_000655', 'HMS1361I17', 'HMS1791I17', 'HMS1989I17', 'HMS3402I17', 'BCP26067', 'BDBM50541262', 'MFCD09879259', 's9682', 'AKOS016344677', 'CS-3513', 'IDI1_033925', 'NCGC00161390-01', 'NCGC00161390-02', 'NCGC00161390-03', 'NCGC00161390-04', 'NCGC00161390-05', 'DS-15051', 'HY-12451', 'C73318', 'A881823', 'J-010864', '5,11-dihydroindolo[3,2-b]carbazole-12-carboxaldehyde', 'BRD-K00184207-001-02-4', 'Q27166328', 'BB 0262012', 'FT-0696580', '6-Formylindolo[3,2-b]carbazole6-Formylindolo[3,2-b]carbazole', 'Indolo[3,2-b]carbazole-5,11-dicarboxylic acid, 6-formyl-, 5,11-bis(1,1-dimethylethyl) ester', '6-Formylindolo[3,2-b]carbazole', 'FICZ', 'FICZ', '172922-91-7']	284.094963	2.9997100000000003	both	mcebio	pluskal_mce_1D3_G12_id
GSXXTLWPQMHHDJ-UHFFFAOYSA-N	GSXXTLWPQMHHDJ	Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O	Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O	PH-002	['PH-002', '1311174-68-1', 'tert-Butyl 4-(4-(2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido)benzyl)piperazine-1-carboxylate', '4-[[4-[[2-(3,4-Dihydro-3-methyl-4-oxo-1-phthalazinyl)acetyl]amino]phenyl]methyl]-1-piperazinecarboxylic acid 1,1-dimethylethyl ester', 'TERT-BUTYL 4-({4-[2-(3-METHYL-4-OXOPHTHALAZIN-1-YL)ACETAMIDO]PHENYL}METHYL)PIPERAZINE-1-CARBOXYLATE', 'CHEMBL2179647', 'SCHEMBL22833131', 'C27H33N5O4', 'PH002', 'BCP34001', 'EX-A2851', 'MFCD22666400', 'ZB1550', 'AKOS037648684', 'PH-002; PH 002', 'AC-35737', 'BS-15186', 'tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate', 'HY-112798', 'PH-002, >=98% (HPLC)', 'CS-0064694', 'D81469', 'PH-002', 'PH-002', '1311174-68-1']	491.253255	3.1488400000000016	both	mcebio	pluskal_mce_1D3_G12_id
DCXFIOLWWRXEQH-SSDOTTSWSA-N	DCXFIOLWWRXEQH	COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1	COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1	Padsevonil	['Padsevonil', '1294000-61-5', 'Padsevonil [INN]', 'Padsevonil [USAN]', 'UCB0942', 'UCB-0942', 'UCB1415943-000', '0R1HN52K0N', 'UCB-1415943-000', '(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one', '(4R)-4-(2-Chloro-2,2-difluoroethyl)-1-((2-(methoxymethyl)-6-(trifluoromethyl)imidazo(2,1-b)(1,3,4)thiadiazol-5-yl)methyl)pyrrolidin-2-one', '2-Pyrrolidinone, 4-(2-chloro-2,2-difluoroethyl)-1-((2-(methoxymethyl)-6-(trifluoromethyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl)methyl)-, (4R)-', 'PADSEVONIL [JAN]', 'Padsevonil (JAN/USAN)', 'Padsevonil [USAN:INN]', 'PADSEVONIL [WHO-DD]', 'UNII-0R1HN52K0N', 'SCHEMBL1672843', 'CHEMBL4297521', 'DCXFIOLWWRXEQH-SSDOTTSWSA-N', 'EX-A5541', 'WHO 10384', 'AKOS040742361', 'DB14977', 'MS-27726', 'HY-109009', 'CS-0030507', 'D11842', 'G16368', 'Q27237119', '(4R)-4-(2-Chloro-2,2-difluoroethyl)-1-((2-(methoxymethyl)-6-(trifluoromethyl)imidazo(2,1-b)(1,3,4)thiadiazol-5-yl)methyl)-2-pyrrolidinone', 'Padsevonil', 'Padsevonil', '1294000-61-5']	432.044615	3.1478600000000023	both	mcebio	pluskal_mce_1D3_G12_id
LPWVUDLZUVBQGP-DHZHZOJOSA-N	LPWVUDLZUVBQGP	O=C(O)C(=Cc1c(C(=O)O)[nH]c2c1c(Cl)cc(Cl)c2)c1ccccc1	O=C(O)/C(=C/c1c(C(=O)O)[nH]c2c1c(Cl)cc(Cl)c2)c1ccccc1	Mdl 105519	"['Mdl 105519', '161230-88-2', 'MDL-105519', 'MDL 105,519', '(E)-3-(2-Carboxy-2-phenylvinyl)-4,6-dichloro-1H-indole-2-carboxylic acid', 'Mdl105519', '1H-Indole-2-carboxylic acid, 3-[(1E)-2-carboxy-2-phenylethenyl]-4,6-dichloro-', '3-[(E)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid', '(E)-4,6-Dichloro-3-(2-phenyl-2-carboxyethenyl)indole-2-carboxylic acid', 'mdl-105,519', '3-((1E)-2-Carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid', '3-[(1e)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1h-indole-2-carboxylic acid', 'Lopac-M-216', 'Lopac0_000805', 'SCHEMBL499902', 'CHEMBL180427', 'PP86UX2L28', 'DTXSID101017669', 'HMS3262B11', 'Tox21_500805', 'AKOS027324667', 'CCG-204889', 'CS-3882', 'LP00805', 'MDL105,519', 'SDCCGSBI-0050782.P002', 'NCGC00015639-01', 'NCGC00015639-02', 'NCGC00015639-03', 'NCGC00015639-04', 'NCGC00094138-02', 'NCGC00261490-01', 'HY-15085', 'MS-26094', 'EU-0100805', 'M-216', 'F85117', 'A911359', 'SR-01000075460', 'SR-01000075460-1', ""(Z)-2-Carboxy-4,6-dichloroindole-3-(2'-phenyl-2'-carboxy)-ene"", '(E)-3-(2-phenyl-2-carboxyethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid', '4,6-BIS(CHLORANYL)-3-(3-OXIDANYL-3-OXIDANYLIDENE-2-PHENYL-PROP-1-ENYL)-1H-INDOLE-2-CARBOXYLIC ACID', 'Mdl 105519', 'MDL 105519', '161230-88-2']"	375.006513	4.2055500000000015	negative	mcebio	pluskal_mce_1D3_G12_id
LIZNIAKSBJKPQC-GDNBJRDFSA-N	LIZNIAKSBJKPQC	CCNCCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3c2cc(F)cc3)c1C	CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cc(F)cc3)c1C	N-Desethyl Sunitinib	['N-Desethyl Sunitinib', '356068-97-8', 'N-DesethylSunitinib', 'SU-12662', 'CHEMBL3542344', '42LJ35612R', 'N-[2-(ethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(Ethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'UNII-42LJ35612R', '5-(5-Fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-ethylamino-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-ethylamino-ethyl)-amide', 'N-(2-(ETHYLAMINO)ETHYL)-5-((Z)-(5-FLUORO-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE', 'SU-11662', 'CS-1204', 'SCHEMBL2115189', 'DTXSID10437828', 'LIZNIAKSBJKPQC-GDNBJRDFSA-N', 'BCP20914', 'BDBM50564446', 'AKOS030526789', 'HY-10873', 'MS-25958', 'F84909', 'A912644', 'SU11662;SU 11662;SU-11662', 'Q27258553', '1H-PYRROLE-3-CARBOXAMIDE, N-(2-(ETHYLAMINO)ETHYL)-5-((Z)-(5-FLUORO-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-', '5-(5-Fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid(2-ethylamino-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydroindol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-ethylamino-ethyl)-amide', 'SU-11662SU-11662', 'N-Desethyl Sunitinib', 'N-Desethyl Sunitinib', '356068-97-8']	370.180504	1.94848	both	mcebio	pluskal_mce_1D3_G12_id
CLAUJSRBKSRTGQ-UHFFFAOYSA-N	CLAUJSRBKSRTGQ	O=C(Nc1ccccc1C(=O)O)c1c(Cl)ccc(S(=O)(=O)c2ccccc2)c1	O=C(Nc1ccccc1C(=O)O)c1c(Cl)ccc(S(=O)(=O)c2ccccc2)c1	724440-27-1	['724440-27-1', 'BAY-8002', 'BAY8002', '2-(2-chloro-5-(phenylsulfonyl)benzamido)benzoic acid', 'BAY 8002', '2-[[5-(benzenesulfonyl)-2-chlorobenzoyl]amino]benzoic acid', '2-[[2-chloranyl-5-(phenylsulfonyl)phenyl]carbonylamino]benzoic acid', 'GTPL10405', 'BCP30742', 'EX-A2964', 's8747', 'ZB1541', 'AKOS037515657', 'BAY 8002; BAY8002', 'AC-35597', 'BB168136', 'BS-17405', 'HY-122312', 'CS-0083613', 'D80904', '2-[5-(benzenesulfonyl)-2-chlorobenzamido]benzoic acid', 'G5O', '2-[[2-Chloro-5-(phenylsulfonyl)benzoyl]amino]benzoic acid', '724440-27-1', 'BAY-8002', '724440-27-1']	415.028121	3.417250000000002	negative	mcebio	pluskal_mce_1D3_G13_id
JKJLETUKWLALKV-UHFFFAOYSA-N	JKJLETUKWLALKV	CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(C)c3=O	CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(C)c3=O	SJ572403	['SJ572403', '19970-45-7', '8-ethyl-1,3,6,7-tetramethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione', 'F2582-0327', 'SCHEMBL25475170', 'SJ403', '6-ethyl-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione', 'EX-A3775', 'STK854403', 'AKOS005631062', 'MS-23912', 'HY-114712', 'CS-0064146', 'G13363', 'SJ572403', 'SJ572403', '19970-45-7']	275.138225	1.3708699999999998	positive	mcebio	pluskal_mce_1D3_G13_id
PYDHHHKUANVSJV-UHFFFAOYSA-N	PYDHHHKUANVSJV	O=C(Nc1c(F)c(F)c(F)cc1)NC12CC3CC(CC(C3)C1)C2	O=C(Nc1c(F)c(F)c(F)cc1)NC12CC3CC(CC(C3)C1)C2	AU1235	['AU1235', '1338780-86-1', '1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea', 'CHEMBL1818385', 'SCHEMBL18423981', 'SCHEMBL18464994', 'SCHEMBL18464996', 'BCP34030', 'BDBM50351247', 'AKOS029865185', 'AU1235?', 'CS-6863', 'AU-1235;AU 1235', 'MS-24826', 'HY-101867', 'G16081', '3-(adamantan-1-yl)-1-(2,3,4-trifluorophenyl)urea', 'AU1235', 'AU1235', '1338780-86-1']	324.144948	3.813590000000003	both	mcebio	pluskal_mce_1D3_G13_id
RFHOOFYUTGZPFH-UHFFFAOYSA-N	RFHOOFYUTGZPFH	O=C(Nc1c(N2CCOCC2)ccc(-c2cccc(CN3CCOCC3)c2)c1)c1c[nH]c(=O)cc1C(F)(F)F	O=C(Nc1c(N2CCOCC2)ccc(-c2cccc(CN3CCOCC3)c2)c1)c1c[nH]c(=O)cc1C(F)(F)F	OICR-0547	['OICR-0547', '1801873-49-3', 'N-[2-morpholin-4-yl-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide', 'OICR 0547', 'CHEBI:188625', 'RFHOOFYUTGZPFH-UHFFFAOYSA-N', 'BXC87349', 'AKOS040733899', 'HY-16994', 'MS-29986', 'CS-0013414', 'G15957', 'N-[2-morpholin-4-yl-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(triluoromethyl)-1H-pyridine-3-carboxamide', 'OICR-0547', 'OICR-0547', '1801873-49-3']	542.21409	3.5763200000000017	both	mcebio	pluskal_mce_1D3_G13_id
PRKWNRUVAZZHPH-UHFFFAOYSA-N	PRKWNRUVAZZHPH	COc1nc(S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1	COc1nc(S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1	TRi-1	['TRi-1', '246020-68-8', '2-(4-chlorophenyl)sulfonyl-6-methoxy-3-nitropyridine', '2-[(4-chlorophenyl)sulfonyl]-6-methoxy-3-nitropyridine', 'MLS000851064', '2-((4-Chlorophenyl)sulfonyl)-6-methoxy-3-nitropyridine', 'SMR000457307', 'TXNRD1 inhibitor 1', 'TRi 1;TRi1', '2-(4-chlorophenyl)sulfonyl-6-methoxy-3-nitro-pyridine', 'TRi-1(TXNRD1 inhibitor 1)', 'CHEMBL1439384', 'SCHEMBL18497236', 'BDBM47478', 'cid_2801235', 'TRi-1(TXNRD1 inhibitor 1)?', 'REGID_for_CID_2801235', 'HMS2781O05', 'KUC105319N', 'BCP30860', 'EX-A3735', 'WJA02068', 'CCG-45950', 'KSC-8-132', 'NSC778872', 'AKOS040758763', 'NSC-778872', 'MS-24933', 'HY-125006', 'CS-0088328', 'NS00018712', 'G12664', 'SR-01000635686', 'SR-01000635686-1', 'SR-01000635686-3', '2-(4-chlorobenzenesulfonyl)-6-methoxy-3-nitropyridine', 'TRi-1', 'TRi-1', '246020-68-8']	327.99207	1.4255599999999995	positive	mcebio	pluskal_mce_1D3_G13_id
ONBSHRSJOPSEGS-INIZCTEOSA-N	ONBSHRSJOPSEGS	CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)(F)C2O	CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)(F)[C@H]2O	PT-2385	['PT-2385', '1672665-49-4', 'PT2385', '3-[[(1S)-2,2-Difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile', '(s)-3-((2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1h-inden-4-yl)oxy)-5-fluorobenzonitrile', '3-{[(1s)-2,2-Difluoro-1-Hydroxy-7-(Methylsulfonyl)-2,3-Dihydro-1h-Inden-4-Yl]oxy}-5-Fluorobenzonitrile', '6O16716DXP', '3-(((1S)-2,2-Difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1hinden-4-yl)oxy)-5-fluorobenzonitrile', 'Benzonitrile, 3-(((1S)-2,2-difluoro-2,3-dihydro-1-hydroxy-7-(methylsulfonyl)-1H-inden-4-yl)oxy)-5-fluoro-', 'ONBSHRSJOPSEGS-INIZCTEOSA-N', '3-{[(1S)-2,2-difluoro-1-hydroxy-7-methanesulfonyl-1,3-dihydroinden-4-yl]oxy}-5-fluorobenzonitrile', '79A', 'UNII-6O16716DXP', 'C17H12F3NO4S', 'CHEMBL4173075', 'SCHEMBL16555810', 'GTPL12707', 'BDBM373008', 'EX-A2855', 'US9896418, Compound 163', 'MK3795', 'NSC787312', 's8352', 'ZB1597', 'AKOS030526641', 'MK-3795', 'NSC-787312', 'NCGC00387306-02', 'AC-36340', 'BS-16188', 'HY-12867', 'D83665', 'A930106', 'Q27456687', 'PT-2385', 'PT-2385', '1672665-49-4']	383.043914	1.92102	negative	mcebio	pluskal_mce_1D3_G13_id
ZVYIJXLMBWCGHP-UHFFFAOYSA-N	ZVYIJXLMBWCGHP	CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1	CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1	415697-08-4	['415697-08-4', 'SN-6', 'SN 6', '2-[[4-[(4-NITROPHENYL)METHOXY]PHENYL]METHYL]-4-THIAZOLIDINECARBOXYLIC ACID ETHYL ESTER', 'Ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate', 'Ethyl 2-(4-((4-nitrobenzyl)oxy)benzyl)thiazolidine-4-carboxylate', 'ETHYL 2-({4-[(4-NITROPHENYL)METHOXY]PHENYL}METHYL)-1,3-THIAZOLIDINE-4-CARBOXYLATE', 'CHEMBL1318259', 'SN 6; SN6', 'DTXSID70436978', 'HMS3268P11', 'HMS3413K09', 'HMS3677K09', 'BCP32885', 'AKOS024456975', 'SN-6, >=98% (HPLC)', 'NCGC00092323-01', 'BS-16804', 'HY-107658', 'CS-0029062', 'N16889', 'BRD-A14316475-001-01-5', '415697-08-4', 'SN 6', '415697-08-4']	402.124943	2.35806	positive	mcebio	pluskal_mce_1D3_G13_id
RZAMDGBOOPJHJQ-GHTZIAJQSA-N	RZAMDGBOOPJHJQ	Cc1noc(C)c1-c1ccc(C(=O)N2C(C(=O)O)CSC2c2ccccc2Cl)cc1	Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1	TUG-1375	['TUG-1375', '2247372-59-2', '(2R,4R)-2-(2-chlorophenyl)-3-(4-(3,5-dimethylisoxazol-4-yl)benzoyl)thiazolidine-4-carboxylic acid', 'CHEMBL4176503', '(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoyl]-1,3-thiazolidine-4-carboxylic acid', 'C22H19ClN2O4S', 'TQR0323', 'EX-A3137', 'XPD37259', 'BDBM50450263', 'MFCD32062757', 'TUG-1375?', 'AKOS037648949', 'AC-35644', 'BS-16092', 'HY-112813', 'CS-0065747', 'D70087', '(2R,4R)-2-(2-chlorophenyl)-3-(4-(3,5-dimethylisoxazol-4-yl)benzoyl)thiazolidine-4-carboxylicacid', '(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid', '(2R,4R)-2-(2-chlorophenyl)-3-{[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl}-1,3-thiazolidine-4-carboxylic acid', '9UJ', 'TUG-1375', 'TUG-1375', '2247372-59-2']	442.075406	4.353980000000004	both	mcebio	pluskal_mce_1D3_G13_id
UVNLAUGZMOPBPR-UHFFFAOYSA-N	UVNLAUGZMOPBPR	O=C(c1c(Cl)cc(Cl)cc1)n1nnc2ccccc21	O=C(c1c(Cl)cc(Cl)cc1)n1nnc2ccccc21	200626-61-5	['200626-61-5', 'ITSA-1', 'ITSA1', 'N-(1H-Benzotriazol-1-yl)-2,4-dichlorobenzamide', '(1H-Benzo[d][1,2,3]triazol-1-yl)(2,4-dichlorophenyl)methanone', 'benzotriazol-1-yl-(2,4-dichlorophenyl)methanone', 'ITSA-1 (ITSA1)', 'Methanone, 1H-benzotriazol-1-yl(2,4-dichlorophenyl)-', '1-(2,4-Dichlorobenzoyl)-1H-benzotriazole', 'CHEBI:75330', '1-(2,4-dichlorobenzoyl)-1H-1,2,3-benzotriazole', '1H-benzotriazol-1-yl(2,4-dichlorophenyl)methanone', 'Benzotriazol-1-yl-(2,4-dichloro-phenyl)-methanone', 'Methanone,1H-benzotriazol-1-yl(2,4-dichlorophenyl)-', 'MFCD00195103', 'Inhibitor-1 of Trichostatin A', 'CBChromo1_000142', 'Probes1_000164', 'Probes2_000339', 'CBDivE_009565', 'ITSA-1 (ITSA1)?', 'SCHEMBL1906738', 'CHEMBL1394350', 'DTXSID30354402', 'BCP18420', 'EX-A1199', 'HSCI1_000063', 's8323', 'STK025261', 'AKOS000734061', 'CCG-267395', 'CS-5854', 'ITSA-1, >=98% (HPLC), solid', 'NCGC00165812-01', 'AC-36056', 'BS-15788', 'HY-100508', 'C73803', 'A920444', 'SR-01000407209', 'J-012989', 'SR-01000407209-1', '1-(2,4-DICHLOROBENZOYL)-1,2,3-BENZOTRIAZOLE', 'BRD-K17476933-001-02-6', 'Q27145219', 'N-(1H-Benzotriazol-1-yl)-2,4-dichlorobenzamide;1-(2,4-Dichlorobenzoyl)-1H-benzotriazole', 'C13H7Cl2N3O', '200626-61-5', 'ITSA-1', '200626-61-5']	290.996617	2.9434700000000005	missing	mcebio	pluskal_mce_1D3_G13_id
ALHBJBCQLJZYON-PFSRBDOWSA-N	ALHBJBCQLJZYON	NC1CCC(NC2CC2c2ccccc2)CC1	NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1	Iadademstat	['Iadademstat', 'ORY-1001 free base', '1431304-21-0', 'Iadademstat [INN]', 'RG-6016', 'CHEMBL3781751', 'CHEMBL5028924', '1431304-21-0 (free base)', '4-N-[(1R,2S)-2-phenylcyclopropyl]cyclohexane-1,4-diamine', '54T74394F8', 'N-[(1R,2S)-2-Phenylcyclopropyl]-1,4-cyclohexanediamine', 'trans-N1-((1R,2S)-2-Phenylcyclopropyl)-1,4-cyclohexanediamine', 'trans-N1-((1R,2S)-2-Phenylcyclopropyl)cyclohexane-1,4-diamine', '1,4-Cyclohexanediamine, N1-((1R,2S)-2-phenylcyclopropyl)-, trans-', 'starbld0049467', 'IADADEMSTAT [WHO-DD]', 'GTPL8390', 'CHEMBL3906257', 'SCHEMBL14880401', 'SCHEMBL14880402', 'SCHEMBL14880654', 'SCHEMBL23683020', 'BDBM254603', 'UNII-54T74394F8', 'BDBM50155773', 'BDBM50590444', 'NSC806812', 'RG6016', 'AKOS040749097', 'NSC-806812', 'NCGC00480828-02', 'NCGC00480828-04', 'US9469597, 4', 'ORY1001', '1431303-72-8', 'ORY-1001(trans)', 'ORY-1001', '1431326-61-2', 'ORY1001 HCl', 'Iadademstat (dihydrochloride)', 'Iadademstat dihydrochloride', 'LSD1-IN-1', 'ORY-1001 (RG-6016) 2HCl', 'G02YXY861Q', 'CHEMBL4875187', '4-N-[(1R,2S)-2-phenylcyclopropyl]cyclohexane-1,4-diamine;dihydrochloride', '1431303-72-8 (2HCl)', 'N1-((1R,2S)-2-phenylcyclopropyl)cyclohexane-1,4-diamine dihydrochloride', 'N1-[(1R,2S)-2-phenylcyclopropyl]cyclohexane-1,4-diamine dihydrochloride', '(1r,4R)-N1-((1R,2S)-2-phenylcyclopropyl)cyclohexane-1,4-diamine dihydrochloride', 'trans-ory-1001', 'ORY-1001 trans', 'UNII-G02YXY861Q', 'CHEMBL4593062', 'CHEMBL4778137', 'SCHEMBL14880667', 'SCHEMBL16010297', 'ORY-1001 trans and cis isomers', 'AMY42177', 'EX-A1328', 'ORY 1001', 'BDBM50568519', 'HY-12782T', 'MFCD28900684', 's7795', 'CCG-267500', 'CS-3996', 'AS-56078', 'HY-12782', 'MS-24378', 'CS-0044434', 'A901235', 'J-690172', 'rel-N1-[(1R,2S)-2-Phenylcyclopropyl]-1,4-cyclohexanediamine hydrochloride', 'trans-N1-(2-Phenylcyclopropyl)cyclohexane-1,4-diamine dihydrochloride', '(trans)-N1-((1R,2S)-2-phenylcyclopropyl)cyclohexane-1,4-diamine dihydrochloride', 'Iadademstat', 'ORY-1001(trans)', '1431303-72-8']	230.178299	2.34729	positive	mcebio	pluskal_mce_1D3_G13_id
KUUJEXLRLIPQQJ-UHFFFAOYSA-N	KUUJEXLRLIPQQJ	OC(CN1CCNCC1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2	OC(CN1CCNCC1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2	335165-68-9	['335165-68-9', '1-(3,6-Dibromo-9H-carbazol-9-yl)-3-(piperazin-1-yl)propan-2-ol', 'BAI1', 'BRD3547', 'BRD-3547', '3,6-DIBROMO-ALPHA-(1-PIPERAZINYLMETHYL)-9H-CARBAZOLE-9-ETHANOL DIHYDROCHLORIDE', 'Cyto7H11', 'Maybridge4_003287', 'Oprea1_311771', 'Oprea1_367116', 'C19H21Br2N3O', 'SCHEMBL609012', 'Bax channel blocker(BAI-1)?', 'CHEMBL343732', 'CHEBI:93818', 'BDBM196140', 'HSCI1_000250', 'MFCD00687415', 's8865', 'AKOS030524301', 'NCGC00092317-02', 'BS-16591', 'US9211296, Table 7, Compd: 13', 'HY-103269', 'CS-0026765', 'EN300-182141', 'N16909', 'BRD-A18763547-019-01-0', 'BRD-A18763547-300-01-4', 'Q27165544', 'Z275239864', '1-(3,6-dibromocarbazol-9-yl)-3-(piperazin-1-yl)propan-2-ol', '(+/-)-1-(3,6-dibromocarbazol-9-yl)-3-piperazin-1-yl-propan-2-ol', '335165-68-9', 'BAI1', '335165-68-9']	465.005136	2.728760000000001	positive	mcebio	pluskal_mce_1D3_G14_id
WGKGADVPRVLHHZ-SNYIIPAISA-N	WGKGADVPRVLHHZ	O=S(=O)(NC1CCCC(N2c3ccccc3Oc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1	O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1	(1S,2S,3R)-DT-061	['(1S,2S,3R)-DT-061', '1809427-20-0', 'N-[(1S,2S,3R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide', 'SCHEMBL17086929', 'WGKGADVPRVLHHZ-SNYIIPAISA-N', 'AKOS040732251', 'HY-112929B', 'MS-29648', 'CS-0094539', 'G16699', '(1S,2S,3R)-DT-061', '(1S,2S,3R)-DT-061', '1809427-20-0']	520.127977	2.8330400000000013	both	mcebio	pluskal_mce_1D3_G14_id
BBRINJUWZRLWKK-UHFFFAOYSA-N	BBRINJUWZRLWKK	COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(C#CCN4CCN(S(C)(=O)=O)CC4)ccnc3cc2)cn1	COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(C#CCN4CCN(S(C)(=O)=O)CC4)ccnc3cc2)cn1	NSC781406	['NSC781406', '1676893-24-5', '2,4-Difluoro-N-[2-methoxy-5-[4-[3-(4-methylsulfonylpiperazin-1-yl)prop-1-ynyl]quinolin-6-yl]pyridin-3-yl]benzenesulfonamide', 'CHEMBL3763244', 'NSC-781406', 'BCP20676', 'BSC89324', 'BDBM50145412', 'AKOS040742318', 'CS-6958', 'MS-30833', 'HY-100470', 'G16030', '2,4-difluoro-n-(2-methoxy-5-(4-(3-(4-(methyl sulfonyl)piperazin-1-yl)prop-1-yn-1-yl)quinolin-6-yl)pyridin-3-yl)benzenesulfonamide', '2,4-difluoro-N-(5-{4-[3-(4-methanesulfonylpiperazin-1-yl)prop-1-yn-1-yl]quinolin-6-yl}-2-methoxypyridin-3-yl)benzenesulfonamide', 'J3.552.116J', 'N-[2-Methoxy-5-[4-[3-[4-(methylsulfonyl)-1-piperazinyl]-1-propynyl]-6-quinolyl]-3-pyridyl]-2,4-difluorobenzenesulfonamide', 'NSC781406', 'NSC781406', '1676893-24-5']	627.142167	1.4989199999999994	both	mcebio	pluskal_mce_1D3_G14_id
IOMMMLWIABWRKL-WUTDNEBXSA-N	IOMMMLWIABWRKL	Cc1nccc(C(=O)Nc2nc3c(c(Cl)ccc3)n2C2CCCCN(C(=O)C=CCN(C)C)C2)c1	Cc1nccc(C(=O)Nc2nc3c(c(Cl)ccc3)n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)c1	nazartinib	['nazartinib', '1508250-71-2', 'EGF816', 'EGF-816', 'NVP-EGF816-NX', 'Nazartinib [USAN]', 'EGF 816', 'Nazartinib(EGF816)', 'KE7K32EME8', 'CHEMBL3787344', '(R,E)-N-(7-chloro-1-(1-(4-(dimethylamino)but-2-enoyl)azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide', 'NVS-816', 'N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide', 'N-{7-chloro-1-[(3R)-1-[(2E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-1H-1,3-benzodiazol-2-yl}-2-methylpyridine-4-carboxamide', '4-Pyridinecarboxamide, N-[7-chloro-1-[(3R)-1-[(2E)-4-(dimethylamino)-1-oxo-2-buten-1-yl]hexahydro-1H-azepin-3-yl]-1H-benzimidazol-2-yl]-2-methyl-', 'UNII-KE7K32EME8', '4-PYRIDINECARBOXAMIDE, N-(7-CHLORO-1-((3R)-1-((2E)-4-(DIMETHYLAMINO)-1-OXO-2-BUTEN-1-YL)HEXAHYDRO-1H-AZEPIN-3-YL)-1H-BENZIMIDAZOL-2-YL)-2-METHYL-', 'Nazartinib (EGF816)', 'NAZARTINIB [INN]', 'Nazartinib (USAN/INN)', 'NAZARTINIB [WHO-DD]', 'EGF816 [WHO-DD]', 'GTPL9204', 'SCHEMBL16767232', 'SCHEMBL16767240', 'EGF816; NVS-816;N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide', 'EX-A1640', 'BDBM50160870', 'NSC787027', 's7824', 'Nazartinib (EGF816, NVS-816)', 'AKOS030632782', 'CCG-269658', 'NSC-787027', 'compound 47 [PMID: 27433829]', 'AC-29881', 'AS-75243', 'HY-12872', 'C72867', 'D11430', 'A884136', 'Q27087855', 'N-(7-CHLORO-1-((3R)-1-((2E)-4-(DIMETHYLAMINO) BUT-2-ENOYL)AZEPAN-3-YL)-1HBENZIMIDAZOLOL-2-YL)-2-METHYLPYRIDINE-4-CARBOXAMIDE', 'N-(7-Chloro-1-{(3R)-1-[(2E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl}-1H-benzimidazol-2-yl)-2-methylpyridine-4-carboxamide', 'N-[7-chloro-1-[(3r)-1-[(2e)-4-(dimethylamino)-1-oxo-2-buten-1-yl]hexahydro-1h-azepin-3-yl]-1h-benzimidazol-2-yl]-2-methyl-4-pyridinecarboxamide', 'J3.535.960E', 'A14416', 'nazartinib', 'Nazartinib', '1508250-71-2']	494.219702	3.3983700000000017	both	mcebio	pluskal_mce_1D3_G14_id
KBPHAHZMJXVUPU-UHFFFAOYSA-N	KBPHAHZMJXVUPU	O=c1[nH][nH]c2c1ccc(F)c2	O=c1[nH][nH]c2c1ccc(F)c2	6-Fluoro-1H-indazol-3(2H)-one	['6-Fluoro-1H-indazol-3(2H)-one', '862274-39-3', '6-Fluoro-1H-indazol-3-ol', 'DAAO inhibitor-1', '2065250-25-9', '6-FLUORO-1,2-DIHYDROINDAZOL-3-ONE', 'CHEMBL4225929', 'KUN50259', '6-fluoro-1,2-dihydro-3h-indazol-3-one', '3H-Indazol-3-one, 6-fluoro-1,2-dihydro-', '6-Fluoro-3-hydroxy (1H)indazole', '6-fluoro-1 H-indazol-3-ol', 'SCHEMBL1573990', 'SCHEMBL4426047', '6-Fluoro-3-hydroxy-1H-indazole', 'AMY9895', 'DTXSID50646275', 'KBPHAHZMJXVUPU-UHFFFAOYSA-N', 'BCP30687', 'EX-A3730', 'BDBM50460191', 'MFCD16038756', 'AKOS006285429', 'AKOS016002853', 'DS-2345', 'FS-3646', 'SB39128', '6-fluoro-2,3-dihydro-1H-indazol-3-one', 'DB-350408', 'HY-111412', 'CS-0040556', 'D80295', 'EN300-2917841', 'A863269', 'Z1198174696', '6-Fluoro-1H-indazol-3(2H)-one pound>>6-Fluoro-1H-indazol-3-ol', 'MFCD07781605', '6-Fluoro-1H-indazol-3(2H)-one', 'DAAO inhibitor-1', '2065250-25-9']	152.038591	1.46677	both	mcebio	pluskal_mce_1D3_G14_id
DNVZYSMOLXCOLY-HNNXBMFYSA-N	DNVZYSMOLXCOLY	NC(CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1	N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1	UAMC00039	['UAMC00039', 'CHEMBL98869', 'N4-(4-chlorobenzyl)-2,4-diaminobutanoylpiperidine', 'GTPL6538', 'SCHEMBL6824340', 'UAMC-00039', 'BDBM50146972', 'NCGC00379239-01', 'Q27089046', '(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-piperidin-1-ylbutan-1-one', '(S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1-yl)butan-1-one', '2-(S)-Amino-4-(4-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one', 'n-(4-chlorobenzyl)-4-oxo-4-(1-piperidinyl)-1,3-(s)-butane-diamine', '1-[(S)-2-Amino-4-[(4-chlorobenzyl)amino]butyryl]piperidine', '697797-51-6', 'UAMC00039 (dihydrochloride)', 'UAMC 00039 dihydrochloride', 'uamc00039 dihydrochloride', '(2S)-2-Amino-4-[[(4-chlorophenyl)methyl]amino]-1-(1-piperidinyl)-1-butanone dihydrochloride', 'UAMC00039dihydrochloride', 'UAMC00039 2HCl', 'BCP20664', 'XCB79751', 'AKOS024458434', 'CS-6868', 'BS-17395', 'HY-101769', 'N16851', '(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-piperidin-1-ylbutan-1-one;dihydrochloride', '(S)-2-Amino-4-((4-chlorobenzyl)amino)-1-(piperidin-1-yl)butan-1-one dihydrochloride', 'N-(4-chlorobenzyl)-4-oxo-4-(1-piperidinyl)-1,3-(s)-butane-diamine dihydrochloride', 'UAMC00039', 'UAMC00039 (dihydrochloride)', '697797-51-6']	309.16079	2.1047899999999995	positive	mcebio	pluskal_mce_1D3_G14_id
YWLNYZXFIAFWSF-UHFFFAOYSA-N	YWLNYZXFIAFWSF	Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cc(OCc4cn(Cc5ccccc5)nn4)ccc3)s2)n1	Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cc(OCc4cn(Cc5ccccc5)nn4)ccc3)s2)n1	Sirt2-IN-1	['Sirt2-IN-1', '1862238-00-3', 'N-(5-{3-[(1-Benzyl-1h-1,2,3-Triazol-4-Yl)methoxy]benzyl}-1,3-Thiazol-2-Yl)-2-[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetamide', 'CHEMBL4228286', 'N-[5-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide', 'BDBM50459842', 'AKOS040738293', 'MS-30154', 'HY-112427', 'CS-0046043', 'G16576', 'Q27455747', '5GR', 'Sirt2-IN-1', 'Sirt2-IN-1', '1862238-00-3']	557.166765	3.8110500000000025	both	mcebio	pluskal_mce_1D3_G14_id
JOSFQWNOUSNZBP-UUZHKXTQSA-N	JOSFQWNOUSNZBP	Cc1c(-c2ccc(C(C)NC(=O)C3CC(O)CN3C(=O)C(N)C(C)(C)C)cc2)scn1	Cc1c(-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N)C(C)(C)C)cc2)scn1	E3 ligase Ligand 1A	['E3 ligase Ligand 1A', '1948273-02-6', '(S,R,S)-AHPC-Me', '(2S,4R)-1-((S)-2-Amino-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide', '(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide', '(S,R,S)-AHPC-Me (hydrochloride)', 'C23H32N4O3S', 'VHL ligand 2', 'VHL ligand 2 (hydrochloride);E3 ligase Ligand 1', 'CHEMBL4754847', 'SCHEMBL17940925', 'DTXSID001114797', 'EX-A3906', 'AKOS037653342', 'AT10808', 'BP-28193', 'HY-112078', 'CS-0043289', 'A936400', '(2s,4r)-1-[(s)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-{(s)-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl}-pyrrolidine-2-carboxamide', 'L-Prolinamide, 3-methyl-L-valyl-4-hydroxy-N-[(1S)-1-[4-(4-methyl-5-thiazolyl)phenyl]ethyl]-, (4R)-', '(S,R,S)-AHPC-Me (dihydrochloride)', 'E3 ligase Ligand 1 dihydrochloride', '(2S,4R)-1-((S)-2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide dihydrochloride', 'VHL ligand 2 dihydrochloride', 'SCHEMBL23630462', 'AMY27708', 'HY-42424A', 'ZB0749', 'MS-29601', 'CS-0069711', 'EN300-28263582', 'Z4505488455', '(S,R,S)-AHPC-Me dihydrochloride (1948273-02-6 free base)', '(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide dihydrochloride', '2504950-56-3', 'VHL ligand 2 (dihydrochloride); E3 ligase Ligand 1 (dihydrochloride)', 'E3 ligase Ligand 1A', '(S,R,S)-AHPC-Me (dihydrochloride)', None]	444.219512	2.14148	both	mcebio	pluskal_mce_1D3_G14_id
NUUCRVJEHQBAKP-GCHQISOYSA-N	NUUCRVJEHQBAKP	CC(CCC(=O)O)C1CCC2C3CCC4CC(OC(=O)C(N)CC(=O)O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	alpha-2,3-sialyltransferase-IN-1	['alpha-2,3-sialyltransferase-IN-1', '881179-06-2', '(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '|A-2,3-sialyltransferase-IN-1', '??-2,3-sialyltransferase-IN-1', 'AKOS040740631', 'MS-29140', 'HY-112535', 'CS-0046326', 'G16387', 'a-2,3-sialyltransferase-IN-1', '3alpha-(D-alpha-Aspartyloxy)-5beta-cholane-24-oic acid', 'α-2,3-sialyltransferase-IN-1', 'Lith-O-Asp analog', 'alpha-2,3-sialyltransferase-IN-1', 'α-2,3-sialyltransferase-IN-1', '881179-06-2']	491.324688	4.860000000000003	positive	mcebio	pluskal_mce_1D3_G14_id
WVLIUERFVJYBNY-UHFFFAOYSA-N	WVLIUERFVJYBNY	CCOc1c2cccnc2c(OCC)c2c1C(=O)N(c1c(C)cc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1)C2	CCOc1c2cccnc2c(OCC)c2c1C(=O)N(c1c(C)cc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1)C2	MF498	['MF498', '915191-42-3', 'MF-498', 'N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide', 'MF 498', '6K32LCR80R', 'CHEMBL402162', 'Benzeneacetamide, N-(((4-(5,9-diethoxy-6,8-dihydro-6-oxo-7H-pyrrolo(3,4-g)quinolin-7-yl)-3-methylphenyl)methyl)sulfonyl)-2-methoxy-', 'N-((4-(5,9-diethoxy-6-oxo-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylbenzyl)sulfonyl)-2-(2-methoxyphenyl)acetamide', 'UNII-6K32LCR80R', 'C528911', 'GTPL5856', 'SCHEMBL1734980', 'DTXSID701347905', 'EX-A2891', 'BDBM50372068', 'AKOS026674126', 'CS-4583', 'CID 15948325', 'HY-10794', 'MS-30645', 'NS00016774', 'F85220', 'A935185', 'Q27086022', 'N-((4-(5,9-Diethoxy-6-oxo-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylbenzyl)sulfonyl)-2-(2-me', 'N-{[4-(5,9-Diethoxy-6-oxo-6,8-dihydro-7H-pyrrolo[3,4-g]chinolin-7-yl)-3-methylbenzyl]sulfonyl}-2-(2-methoxyphenyl)acetamid', 'n-{[4-(5,9-diethoxy-6-oxo-6,8-dihydro-7h-pyrrolo[3,4-g]quinolin-7-yl)-3-methylbenzyl]sulfonyl}-2-(2-methoxyphenyl)acetamide', 'MF498', 'MF498', '915191-42-3']	603.203921	2.22851	both	mcebio	pluskal_mce_1D3_G14_id
VZSAMEOETVNDQH-UHFFFAOYSA-N	VZSAMEOETVNDQH	CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4c3cc[nH]4)cc(S(C)(=O)=O)cc21	CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4c3cc[nH]4)cc(S(C)(=O)=O)cc21	INCB-057643	['INCB-057643', '1820889-23-3', 'INCB057643', '87TZD0JEBS', '2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one', '2,2,4-trimethyl-8-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-(methylsulfonyl)-2H-benzo[b][1,4]oxazin-3(4H)-one', '2,2,4-Trimethyl-8-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo(2,3-C)pyridin-4-yl)-6-(methylsulfonyl)-2H-benzo(b)(1,4)oxazin-3(4H)-one', '2H-1,4-Benzoxazin-3(4H)-one, 8-(6,7-dihydro-6-methyl-7-oxo-1H-pyrrolo(2,3-C)pyridin-4-yl)-2,2,4-trimethyl-6-(methylsulfonyl)-', 'INCB 057643', 'UNII-87TZD0JEBS', 'CHEMBL4594412', 'SCHEMBL17200525', 'US9957268, Example 75', 'BDBM391587', 'BCP29506', 'EX-A1908', 'NSC807398', 's8714', 'AKOS037515683', 'NSC-807398', 'AC-35555', 'BI166425', 'BS-16298', 'PD132573', 'HY-111485', 'CS-0042192', 'INCB057643; INCB 057643', 'D80635', '2,2,4-trimethyl-8-(6-methyl-7- oxo-6,7-dihydro-1H- pyrrolo[2,3-c]pyridin-4-yl)-6- (methylsulfonyl)-2H-1,4- benzoxazin-3(4H)-one', '6-methanesulfonyl-2,2,4-trimethyl-8-{6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl}-1,4-benzoxazin-3-one', 'INCB-057643', 'INCB-057643', '1820889-23-3']	415.120192	1.2113200000000004	positive	mcebio	pluskal_mce_1D3_G15_id
CGXBPMZRTMXEIA-SNAWJCMRSA-N	CGXBPMZRTMXEIA	N#Cc1c(N)[nH]c2c1ccc(C=Cc1cc(F)ccc1)c2	N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2	GSK2643943A	['GSK2643943A', '2449301-27-1', '2-Amino-6-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indole-3-carbonitrile', 'EX-A4538', 's6878', 'AKOS040733314', 'MS-23939', 'HY-111458', 'CS-0041056', 'G17233', '(e)-2-amino-6-(3-fluorostyryl)-1h-indole-3-carbonitrile', 'GSK2643943A', 'GSK2643943A', '2449301-27-1']	277.101526	2.958120000000001	both	mcebio	pluskal_mce_1D3_G15_id
XAYGBKHKBBXDAK-UHFFFAOYSA-N	XAYGBKHKBBXDAK	O=C(c1ccc(NS(=O)(=O)c2c3ncccc3ccc2)cc1)N1CCN(CC2CC2)CC1	O=C(c1ccc(NS(=O)(=O)c2c3ncccc3ccc2)cc1)N1CCN(CC2CC2)CC1	Mitapivat	['Mitapivat', 'PKR-IN-1', '1260075-17-9', 'AG-348', 'PKM2 activator 1020', '2WTV10SIKH', 'n-(4-(4-(cyclopropylmethyl)piperazine-1-carbonyl)phenyl)quinoline-8-sulfonamide', 'UNII-2WTV10SIKH', 'AG348', 'N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide', '8-Quinolinesulfonamide, N-(4-((4-(cyclopropylmethyl)-1-piperazinyl)carbonyl)phenyl)-', 'N-(4-((4-(Cyclopropylmethyl)-1-piperazinyl)carbonyl)phenyl)-8-quinolinesulfonamide', 'compound 80a (WO2011002817A1)', 'compound 80a [WO2011002817A1]', 'mitapivatum', 'MITAPIVAT [INN]', 'MITAPIVAT [WHO-DD]', 'PK-R Activator AG-348', 'SCHEMBL2702716', 'CHEMBL4299940', 'GTPL10473', 'BCP19727', 'EX-A2626', 'AG 348', 'BDBM50597714', 's6508', 'AKOS030526365', 'PKR-IN-1; PKM2 activator 1020', 'AT10134', 'CS-3895', 'NCGC00386704-01', 'NCGC00386704-02', 'AC-36187', 'HY-12689', 'MS-28179', 'Red Cell Pyruvate Kinase Activator AG-348', 'PKR-IN-1; PKM2 activator 1020; PKM2 activator;AG348;AG-348;AG 348', 'Mitapivat', 'Mitapivat', '1260075-17-9']	450.172562	2.23165	positive	mcebio	pluskal_mce_1D3_G15_id
UWJVRSIGHHSDSJ-UHFFFAOYSA-N	UWJVRSIGHHSDSJ	Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1	Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1	LUF6000	['LUF6000', '890087-21-5', 'LUF 6000', '2-cyclohexyl-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine', 'LUF-6000', 'CHEMBL475346', '2-cyclohexyl-N-(3,4-dichlorophenyl)-1H-imidazo[4,5-c]quinolin-4-amine', 'SCHEMBL936823', 'GTPL9446', 'DTXSID30470994', 'BCP25002', 'BDBM50588808', 'AKOS040741978', 'CS-1158', 'NCGC00378900-01', 'HY-13236', 'MS-27099', 'F84893', 'A923164', '2-cyclohexyl-N-(3,4-dichlorophenyl)-3H-imidazo[5,4-c]quinolin-4-amine', 'N-(3,4-dichloro-phenyl)-2-cyclohexyl-1H-imidazo[4,5-c]quinolin-4-amine', 'LUF-6000;LUF 6000', 'LUF6000', 'LUF6000', '890087-21-5']	410.106502	5.536430000000004	both	mcebio	pluskal_mce_1D3_G15_id
AAAQFGUYHFJNHI-SFHVURJKSA-N	AAAQFGUYHFJNHI	CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12	CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12	1260907-17-2	['1260907-17-2', 'molibresib', 'GSK 525762A', 'I-BET-762', 'I-BET 762', 'GSK525762A', 'GSK525762', 'I-BET762', 'GSK-525762', 'Bet inhibitor GSK525762', 'GSK-525762A', 'UNII-5QIO6SRZ2R', '5QIO6SRZ2R', '(S)-2-(6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-N-ethylacetamide', '2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide', 'CHEMBL1232461', 'Molibresib (USAN)', '4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-N-ethyl-8-methoxy-1-methyl-, (4S)-', 'CS-0717', 'MOLIBRESIB [USAN]', 'GSK-525762A (I-BET 762)', '(S)-2-(6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-benzo-[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-N-ethylacetamide', 'EAM', '2yek', '(4S)-6-(4-CHLOROPHENYL)-N-ETHYL-8-METHOXY-1-METHYL-4H-(1,2,4)TRIAZOLO(4,3-A)(1,4)BENZODIAZEPINE-4-ACETAMIDE', '(4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide', '4H-(1,2,4)TRIAZOLO(4,3-A)(1,4)BENZODIAZEPINE-4-ACETAMIDE, 6-(4-CHLOROPHENYL)-N-ETHYL-8-METHOXY-1-METHYL-, (4S)-', '3p5o', 'MOLIBRESIB [INN]', 'MOLIBRESIB [WHO-DD]', 'Molibresib (I-BET-762)', 'GTPL7033', 'SCHEMBL1872390', 'CHEBI:95082', 'DTXSID60677590', 'EX-A462', 'AAAQFGUYHFJNHI-SFHVURJKSA-N', 'BCP07337', 'BDBM50365463', 'MFCD22417091', 'NSC774829', 's7189', 'AKOS025404837', 'CCG-208698', 'NSC-774829', 'NCGC00263621-02', 'NCGC00263621-04', 'NCGC00263621-06', 'AC-32712', 'AS-16364', 'BP-23442', 'HY-13032', 'GSK-525762A(I-BET-762)', 'I-BET762, >=98% (HPLC)', 'SW220225-1', 'D11326', 'EN300-20050078', 'J-005327', 'Q27078016', '2-((4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-N-ethylacetamide', '2-((4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4HBENZO(F)(1,2,4)TRIAZOLO(4,3-A)(1,4)DIAZEPIN-4-YL)-N-ETHYLACETAMIDE', '2-[(4S)-6-(4-Chlorophenyl)-1-methyl-8-(methyloxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide', '2-[(7S)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0,2,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylacetamide', 'iBET', '1895049-20-3', 'Molibresib (besylate)', 'Molibresib besylate', 'GSK525762C', 'K04D7I4BCH', 'UNII-K04D7I4BCH', 'GSK-525762C', 'Molibresib besylate (USAN)', 'benzenesulfonic acid;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide', 'MOLIBRESIB BESYLATE [USAN]', '2-((4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepin-4-yl)-N-ethylacetamide monobenzenesulfonate salt', '2-[(4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide monobenzenesulfonate salt', 'I-BET 762 besylate', 'CHEMBL4297217', 'GSK 525762C', 'HY-13032B', 'MS-30436', 'CS-0094036', 'D11347', 'GSK 525762C; I-BET 762 (besylate)', '1260907-17-2', 'Molibresib (besylate)', '1895049-20-3']	423.146203	2.784760000000001	positive	mcebio	pluskal_mce_1D3_G15_id
ICCFXXDUYSPKOL-UHFFFAOYSA-N	ICCFXXDUYSPKOL	O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12	O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12	113104-25-9	['113104-25-9', 'NSC228155', 'NSC-228155', 'NSC 228155', 'MLS000756562', '7-nitro-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2,1,3-benzoxadiazole', '2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)thio)pyridine 1-oxide', '2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]pyridin-1-ium-1-olate', '2-[(7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)thio]pyridine 1-oxide', 'CHEMBL505670', 'cid_313619', 'SCHEMBL22773985', 'BDBM25469', 'HMS2796J10', 'EX-A3226', 's8312', 'AKOS033457659', 'CCG-267377', 'NSC228155?', 'BS-14426', 'SMR000448993', 'HY-101084', 'CS-0020796', 'D80527', 'EN300-128886', 'Z1582583180', '2-(7-Nitrobenzo[c][1,2,5]oxadiazol-4-ylthio)pyridine 1-oxide', '4-nitro-7-[(1-oxidopyridin-2-yl)sulfanyl]-2,1,3-benzoxadiazole', '2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidopyridin-1-ium', '113104-25-9', 'NSC 228155', '113104-25-9']	290.010976	0.8905499999999995	both	mcebio	pluskal_mce_1D3_G15_id
VRRHHTISESGZFN-RKFFNLMFSA-N	VRRHHTISESGZFN	CC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	16-Dehydroprogesterone	['16-Dehydroprogesterone', 'Pregna-4,16-diene-3,20-dione', '1096-38-4', '16,17-Didehydroprogesterone', '3,20-Dioxopregna-4,16-diene', '4,16-Pregnadiene-3,20-dione', '.DELTA.16-Progesterone', 'NSC 11037', '16-?Dehydroprogesterone', 'delta4,16-Pregnadiene-3,20-dione', 'JU0YQ9DZ2O', 'Delta(4,16)-pregnadiene-3,20-dione', '(8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one', 'NSC-9785', 'NSC-11037', 'Pregna-4,20-dione', '3,16-diene', '.DELTA.4,20-dione', 'UNII-JU0YQ9DZ2O', 'D16-Progesterone', 'NSC 9785', 'EINECS 214-142-8', '16-ehydroprogesterone', 'delta.16-Progesterone', '16-Dehydroprogesterone, 97%', 'SCHEMBL4661581', 'CHEBI:18204', 'DTXSID10862535', 'NSC9785', 'D4,16-Pregnadiene-3,20-dione', 'NSC11037', 'LMST02030163', 'MFCD00003651', 's6140', 'AKOS022172049', 'DS-6807', '.DELTA.4,16-Pregnadiene-3,20-dione', 'PD124055', 'HY-128378', 'CS-0099261', 'NS00041680', 'C03207', 'Q27102899', 'ZK-47520', '16-\u200bDehydroprogesterone', '16-Dehydroprogesterone', '16-\u200bDehydroprogesterone', '1096-38-4']	312.20893	4.643600000000005	positive	mcebio	pluskal_mce_1D3_G15_id
UIAGMCDKSXEBJQ-UHFFFAOYSA-N	UIAGMCDKSXEBJQ	COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1	COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1	nimodipine	"['nimodipine', '66085-59-4', 'Nimotop', 'Periplum', 'Admon', 'Nimodipino', 'Nimodipinum', 'Nymalize', 'BAY e 9736', 'Bay-e-9736', 'nemotan', 'Bay-E 9736', 'Nimodipinum [INN-Latin]', 'Nimodipino [INN-Spanish]', 'Nimodipine ap', 'Isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'DRG-0139', 'CHEBI:7575', '3-isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'UNII-57WA9QZ5WH', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 1-methylethyl ester', 'EINECS 266-127-0', '57WA9QZ5WH', 'NSC-758476', 'BRN 0459792', 'DTXSID5023370', 'MFCD00153848', '(+/-)-NIMODIPINE', 'MLS000863294', 'DTXCID003370', '3-(2-methoxyethyl) 5-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Nimodipine [USAN:USP:INN:BAN]', '2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', 'NSC 758476', 'NCGC00015714-09', 'SMR000058300', 'Nimodipinum (INN-Latin)', 'Nimodipino (INN-Spanish)', 'NIMODIPINE (MART.)', 'NIMODIPINE [MART.]', 'NIMODIPINE (USP-RS)', 'NIMODIPINE [USP-RS]', ""2,6-dimethyl-4-(3'-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3-beta-methoxyethyl ester 5-isopropyl ester"", 'NIMODIPINE (EP MONOGRAPH)', 'NIMODIPINE (USP IMPURITY)', 'NIMODIPINE [EP MONOGRAPH]', 'NIMODIPINE [USP IMPURITY]', 'NIMODIPINE (USP MONOGRAPH)', 'NIMODIPINE [USP MONOGRAPH]', 'Nimodipine (USAN:USP:INN:BAN)', 'NimoGel', 'Nimotop(TM)', '1-methylethyl 2-(methyloxy)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-(2-METHOXYETHYL) 5-(1-METHYLETHYL) ESTER', 'SR-01000075335', 'NIMOTOP (TN)', 'nimodipina', 'NimoVent', 'Nimodipime,(S)', 'Nymalize (TN)', 'CAS-66085-59-4', 'NIMO', 'Nimodipine (Nimotop)', '3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'EG-1961', 'Opera_ID_14', 'Spectrum_001880', 'NIMODIPINE [MI]', 'SpecPlus_000716', 'Nimodipine (USP/INN)', 'NIMODIPINE [INN]', 'NIMODIPINE [JAN]', 'Prestwick0_000918', 'Prestwick1_000918', 'Prestwick2_000918', 'Prestwick3_000918', 'Spectrum2_001562', 'Spectrum3_000766', 'Spectrum4_000791', 'Spectrum5_001687', 'NIMODIPINE [USAN]', 'N-149', 'NIMODIPINE [VANDF]', 'NIMODIPINE [WHO-DD]', 'CBiol_001832', 'Lopac0_000891', 'SCHEMBL34041', 'BSPBio_000796', 'BSPBio_001397', 'BSPBio_002412', 'KBioGR_000117', 'KBioGR_001262', 'KBioSS_000117', 'KBioSS_002408', 'MLS000069381', 'MLS001076550', 'MLS001424155', 'MLS002154061', 'MLS002172461', 'MLS003899190', 'DivK1c_006812', 'SPECTRUM1503600', 'SPBio_001464', 'SPBio_002985', 'BPBio1_000876', 'GTPL2523', 'CHEMBL3197349', 'NIMODIPINE [ORANGE BOOK]', 'SCHEMBL22882841', 'KBio1_001756', 'KBio2_000117', 'KBio2_002403', 'KBio2_002685', 'KBio2_004971', 'KBio2_005253', 'KBio2_007539', 'KBio3_000233', 'KBio3_000234', 'KBio3_001632', '3-isopropyl 5-(2-methoxyethyl)', 'BRD8407', 'C08CA06', 'Bio1_000118', 'Bio1_000607', 'Bio1_001096', 'Bio2_000117', 'Bio2_000597', 'HMS1361F19', 'HMS1570H18', 'HMS1791F19', 'HMS1922E04', 'HMS1989F19', 'HMS2052M05', 'HMS2089H13', 'HMS2093G11', 'HMS2097H18', 'HMS2234B05', 'HMS3262D04', 'HMS3266O22', 'HMS3369G07', 'HMS3394M05', 'HMS3402F19', 'HMS3411I12', 'HMS3657I03', 'HMS3675I12', 'HMS3714H18', 'Pharmakon1600-01503600', '3,5-pyridinecarboxylic acid 2-methoxyethyl 1-methylethyl ester', 'AMY40399', 'BCP21152', 'BRD-8407', 'HY-B0265', '2,6-dimethyl-4-(3-nitrophenyl)-', 'Tox21_110202', 'Tox21_500891', 'BDBM50101971', 'CA-211', 'CCG-39340', 'NSC758476', 's1747', 'AKOS005174934', 'AKOS015852459', 'Nimodipine - CAS 66085-59-4', 'Tox21_110202_1', '1,4-dihydropyridine-3,5-dicarboxylate', 'AC-8484', 'CCG-101085', 'DB00393', 'KS-1304', 'LP00891', 'NC00335', 'SDCCGSBI-0050866.P004', 'IDI1_033867', 'isopropyl 2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'NCGC00015714-04', 'NCGC00015714-05', 'NCGC00015714-06', 'NCGC00015714-07', 'NCGC00015714-08', 'NCGC00015714-10', 'NCGC00015714-11', 'NCGC00015714-12', 'NCGC00015714-13', 'NCGC00015714-16', 'NCGC00015714-28', 'NCGC00021456-02', 'NCGC00024675-02', 'NCGC00024675-03', 'NCGC00024675-04', 'NCGC00024675-05', 'NCGC00024675-06', 'NCGC00024675-07', 'NCGC00024675-08', 'NCGC00024675-09', 'NCGC00261576-01', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-methoxyethyl 1-methylethyl ester', 'Nimodipine 100 microg/mL in Acetonitrile', 'O5-isopropyl O3-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'PD003072', 'PD033038', 'SMR002530605', 'SY076731', 'SBI-0050866.P003', 'AB00513963', 'EU-0100891', 'FT-0602600', 'N0896', 'NS00006836', 'SW219238-1', 'C07267', 'D00438', 'EN300-123527', 'F20554', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-', 'AB00053314-03', 'AB00053314-04', 'AB00053314_05', 'AB00053314_06', 'Q421429', 'SR-01000075335-1', 'SR-01000075335-2', 'SR-01000075335-4', 'SR-01000075335-5', 'SR-01000075335-7', 'BRD-A58048407-001-06-3', 'BRD-A58048407-001-09-7', 'Z53829207', 'BAY E 9736 pound>> BAY-E-9736 pound>> BAYE97', 'Nimodipine, British Pharmacopoeia (BP) Reference Standard', 'Nimodipine, European Pharmacopoeia (EP) Reference Standard', 'Nimodipine, United States Pharmacopeia (USP) Reference Standard', 'Nimodipine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Nimodipine for peak identification, EuropePharmacopoeia (EP) Reference Standard', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-methyloxyethyl 1-methylethyl ester', '2-Methoxyethyl 1-Methylethyl 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-,?2-methoxyethyl 1-methylethyl ester', '3-Isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate #', '3-isopropyl5-(2-methoxyethyl)2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate', 'O5-(2-methoxyethyl) O3-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'ACT02628', 'ALBB-015317', 'BBL028286', 'STK642934', 'nimodipine', 'Nimodipine', '66085-59-4']"	418.174001	2.5354800000000006	negative	mcebio	pluskal_mce_1D3_G15_id
QVYRGXJJSLMXQH-UHFFFAOYSA-N	QVYRGXJJSLMXQH	Cc1ccccc1C(OCCN(C)C)c1ccccc1	Cc1ccccc1C(OCCN(C)C)c1ccccc1	orphenadrine	['orphenadrine', 'Orphenadrin', 'Orphenadine', '83-98-7', 'o-Methyldiphenhydramine', 'Disipal', 'Orphenedrine', '2-Methyldiphenhydramine', 'Mefenamine', 'Orfenadrina', 'Orphenadinum', 'Orphenadrinum', 'Brocadisipal', 'o-Monomethyldiphenhydramine', 'Invagesic', 'N,N-dimethyl-2-(phenyl(o-tolyl)methoxy)ethanamine', '2-(Phenyl-o-tolylmethoxy)ethyldimethylamine', 'Mialgin', 'Phenyl-o-tolylmethyl dimethyaminoethyl ether', 'WS 2434', 'Orfenadrina [INN-Spanish]', 'Orphenadrinum [INN-Latin]', 'beta-Dimethylaminoethyl 2-methylbenzhydryl ether', 'Orphengesic', 'Norgesic', 'HSDB 3139', 'EINECS 201-509-2', 'UNII-AL805O9OG9', 'beta-Dimethylaminoethyl-2-methylbenzhydryl ether', 'N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine', 'BRN 1885151', 'AL805O9OG9', 'CHEBI:7789', 'N,N-Dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamin', 'N,N-Dimethyl-2-(o-methyl-alpha-phenylbenzyl)oxy)ethylamine', 'Ethanamine, N,N-dimethyl-2-((2-methylphenyl)phenylmethoxy)-', 'CHEMBL900', 'N,N-dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamine', 'dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine', 'ORP', 'DTXSID3023396', '4-06-00-04727 (Beilstein Handbook Reference)', 'Dimethyl-[2-(phenyl-o-tolyl-methoxy)-ethyl]-amine', 'Orphenadrine (INN)', 'Ethanamine, N,N-dimethyl-2-[(2-methylphenyl)phenylmethoxy]-', 'N,N-Dimethyl-2-[(o-methyl-alpha-phenylbenzyl)oxy]ethylamine', 'Orphenate', 'Ethylamine, N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)-', 'Methyldiphenylhydramine', 'ORPHENADRINE [INN]', 'Orfenadrina (INN-Spanish)', 'Orphenadrinum (INN-Latin)', 'Orphenadrine [INN:BAN]', 'N,N-Dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine', 'ETHANAMINE, N,N-DIMETHYL-2-((2-METHYLPHENYL)PHENYLMETHOXY)-, (+/-)-', 'Mialgin (TN)', 'Dimethyl-(2-(phenyl-o-tolyl-methoxy)-ethyl)-amine', 'N,N-dimethyl-2-((2-methylphenyl)(phenyl)methoxy)ethanamine', 'N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine', 'Spectrum_001045', 'Brocasipal (Salt/Mix)', 'Mephenamine (Salt/Mix)', 'MEFENAMINE [JAN]', 'Prestwick0_000239', 'Prestwick1_000239', 'Prestwick2_000239', 'Prestwick3_000239', 'Spectrum2_001038', 'Spectrum3_000531', 'Spectrum4_000460', 'Spectrum5_001036', 'ORPHENADRINE [MI]', 'Phenyl-o-tolylmethyl dimethylaminoethyl ether', 'ORPHENADRINE [HSDB]', 'ORPHENADRINE [VANDF]', 'Lopac0_000884', 'Oprea1_476547', 'SCHEMBL28727', 'BSPBio_000317', 'BSPBio_002141', 'CBDivE_006102', 'KBioGR_000880', 'KBioSS_001525', 'DivK1c_000853', 'ORPHENADRINE [WHO-DD]', 'SPBio_001255', 'SPBio_002238', 'BPBio1_000349', 'DTXCID003396', 'GTPL7251', 'KBio1_000853', 'KBio2_001525', 'KBio2_004093', 'KBio2_006661', 'KBio3_001641', 'M03BC01', 'N04AB02', 'NINDS_000853', 'QVYRGXJJSLMXQH-UHFFFAOYSA-N', 'N,N-dimethyl-2-{[(2-methylphenyl)(phenyl)methyl]oxy}ethanamine', 'BDBM50062614', 'BS-5930', 'CCG-204966', 'DB01173', 'SDCCGSBI-0050859.P005', 'IDI1_000853', 'NCGC00015771-03', 'NCGC00015771-05', 'NCGC00015771-06', 'NCGC00015771-07', 'NCGC00015771-09', 'NCGC00015771-10', 'NCGC00015771-12', 'NCGC00015771-22', 'NCGC00089814-02', 'NCGC00089814-03', 'NCGC00089814-05', 'SBI-0050859.P004', 'AB00053510', 'NS00009478', 'C07935', 'D08305', 'dimethyl-2[alpha-(o-tolyl)benzyloxy]ethylamine', 'EN300-708773', 'AB00053510-19', 'AB00053510_20', 'AB00053510_21', '.beta.-Dimethylaminoethyl 2-methylbenzhydryl ether', 'A899996', 'L001253', 'Q3292273', 'BRD-A53576514-003-03-1', 'BRD-A53576514-048-06-9', 'N,N-Dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine #', 'N,N-Dimethyl-2-[(o-methyl-.alpha.-phenylbenzyl)oxy]ethylamine', 'Ethylamine, N,N-dimethyl-2-((o-methyl-.alpha.-phenylbenzyl)oxy)-', '(+/-)-N,N-DIMETHYL-2-((O-METHYL-alpha-PHENYLBENZYL)OXY)ETHYLAMINE', '(+/-)-N,N-DIMETHYL-2-((O-METHYL-.ALPHA.-PHENYLBENZYL)OXY)ETHYLAMINE', 'Biorphen', '4682-36-4', 'Orphenadrine (citrate)', 'Orphenadrine citrate', 'Norflex', 'Banflex', 'Flexon', 'Orphenadrine dihydrogen citrate', 'Flexoject', 'X-Otag', 'Orphenadrine citrate salt', '4596-23-0', '2-hydroxypropane-1,2,3-tricarboxylic acid; dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine', 'NSC-757238', 'Orphenadrine citrate [USP]', 'N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'Orphenadrine citrate (Norflex)', 'CHEBI:7790', 'X0A40N8I4S', 'DTXSID8044678', 'N,N-Dimethyl-2-(phenyl(o-tolyl)methoxy)ethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'NCGC00094745-01', 'Plenactol', 'Euflex', 'Flexor', 'Tega-Flex', 'Orphenadrine citrate (USP)', 'DTXCID6024678', 'Norflex (pharmaceutical)', 'Orphenadrinecitrate', 'N,N-dimethyl-2-(phenyl(o-tolyl)methoxy)ethan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate', 'CAS-4682-36-4', 'EINECS 225-137-5', 'UNII-X0A40N8I4S', 'Norflex (TN)', 'ORPHENADINE CITRATE', 'N,N-Dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate (1:1)', 'Ethanamine, N,N-dimethyl-2-((2-methylphenyl)phenylmethoxy)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'MLS000069549', 'SCHEMBL119470', 'SPECTRUM1500447', 'CHEMBL1200395', 'HMS502K15', 'HY-B0369A', 'ORPHENADRINE CITRATE [MI]', 'HMS1920D10', 'HMS2091L10', 'HMS2231J06', 'HMS3259M21', 'HMS3370M12', 'HMS3651A10', 'HMS3884M22', 'Pharmakon1600-01500447', 'citric acid; N,N-dimethyl-2-[o-tolyl(phenyl)methoxy]ethanamine', 'o-Methyldiphenhydramine citrate salt', 'ORPHENADRINE CITRATE [VANDF]', 'Tox21_111323', 'Tox21_113543', 'Tox21_301079', 'CCG-40242', 'NSC757238', 'ORPHENADRINE CITRATE [MART.]', 'ORPHENADRINE CITRATE [WHO-DD]', 'AKOS008132385', 'Tox21_111323_1', 'NC00525', 'NSC 757238', '(+-)-N,N-Dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate (1:1)', 'Ethylamine, N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)-, citrate (1:1)', 'NCGC00015771-13', 'NCGC00094745-02', 'NCGC00094745-03', 'NCGC00254980-01', 'AS-74807', 'Ethanamine, N,N-dimethyl-2-((2-methylphenyl)phenylmethoxy)-, (+-)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'ORPHENADRINE CITRATE [EP IMPURITY]', 'ORPHENADRINE CITRATE [ORANGE BOOK]', 'SMR000058817', 'ORPHENADRINE CITRATE [EP MONOGRAPH]', 'ORPHENADRINE CITRATE [USP MONOGRAPH]', 'FT-0655842', 'FT-0673305', 'S2054', 'SW102176-4', 'EN300-53019', 'NORGESIC COMPONENT ORPHENADRINE CITRATE', 'C75247', 'D00774', 'INVAGESIC COMPONENT ORPHENADRINE CITRATE', 'ORPHENADRINE CITRATE COMPONENT OF NORGESIC', 'ORPHENGESIC COMPONENT ORPHENADRINE CITRATE', 'A826945', 'ORPHENADRINE CITRATE COMPONENT OF INVAGESIC', 'ORPHENADRINE CITRATE COMPONENT OF ORPHENGESIC', 'SR-01000002975-5', 'INVAGESIC FORTE COMPONENT ORPHENADRINE CITRATE', 'ORPHENGESIC FORTE COMPONENT ORPHENADRINE CITRATE', 'Q27107584', 'ORPHENADRINE CITRATE COMPONENT OF INVAGESIC FORTE', 'Z234896463', 'ORPHENADRINE CITRATE COMPONENT OF ORPHENGESIC FORTE', 'BETA-DIMETHYLAMINOETHYL 2-METHYLBENZHYDRYL ETHER CITRATE SALT', 'N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate', '(+-)-N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate', '(+/-)-N,N-DIMETHYL-2-((O-METHYL-.ALPHA.-PHENYLBENZYL)OXY)ETHYLAMINE CITRATE (1:1)', 'ETHANAMINE, N,N-DIMETHYL-2-((2-METHYLPHENYL)PHENYLMETHOXY)-, (+/-)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', 'Ethanamine, N,N-dimethyl-2-[(2-methylphenyl)phenylmethoxy]-,2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'orphenadrine', 'Orphenadrine (citrate)', '4682-36-4']	269.177964	3.498490000000002	positive	mcebio	pluskal_mce_1D3_G15_id
HDUUZPLYVVQTKN-UHFFFAOYSA-N	HDUUZPLYVVQTKN	Clc1cccc(Cl)c1Nc1ccccc1	Clc1cccc(Cl)c1Nc1ccccc1	2,6-Dichloro-N-phenylaniline	['2,6-Dichloro-N-phenylaniline', '2,6-Dichlorodiphenylamine', '15307-93-4', 'N-Phenyl-2,6-dichloroaniline', 'Benzenamine, 2,6-dichloro-N-phenyl-', 'D5D4MZM3NW', 'N-(2,6-Dichlorophenyl)aniline', 'C12H9Cl2N', '2,6-Dichlorodiphenylamine; Benzenamine, 2,6-dichloro-N-phenyl-; Diphenylamine, 2,6-dichloro- (8CI); N-(2,6-Dichlorophenyl)aniline; N-Phenyl-2,6-dichloroaniline', 'EINECS 239-349-0', '2,6-DICHLORO-N-PHENYLBENZENAMINE', 'UNII-D5D4MZM3NW', '2,6-dichlorophenylaniline', 'EC 239-349-0', 'N-phenyl 2,6-dichloroaniline', 'SCHEMBL2419050', '2,6-Dichloro-N-phenylaniline #', 'DTXSID90165213', '2,6-Dichlorodiphenylamine, 98%', 'BCP24473', 'MFCD00269648', 'AKOS015840672', 'CS-W012842', 'FD10488', 'HY-W012126', 'AC-10655', 'AS-17772', 'PD158291', 'D3778', 'NS00009651', '2,6-Dichlorodiphenylamine, analytical standard', 'A809390', 'W-108041', '(2,6-dichlorophenyl)phenylamine', 'dichlorophenylaniline', 'Diphenylamine,2,6-dichloro-', 'ALBB-025811', 'FT-0610612', '2,6-Dichloro-N-phenylaniline', '2,6-Dichlorodiphenylamine', '15307-93-4']	237.011205	3.975780000000002	missing	mcebio	pluskal_mce_1D3_G15_id
KGRJPLRFGLMQMV-UHFFFAOYSA-N	KGRJPLRFGLMQMV	O=C1C(=O)N(Cc2cc(Cl)c(Cl)cc2)c2ccccc12	O=C1C(=O)N(Cc2cc(Cl)c(Cl)cc2)c2ccccc12	Apoptosis Activator 2	['Apoptosis Activator 2', '79183-19-0', '1-(3,4-dichlorobenzyl)indoline-2,3-dione', '1-(3,4-Dichlorobenzyl)-1H-indole-2,3-dione', '1-[(3,4-dichlorophenyl)methyl]indole-2,3-dione', 'MDK83190', 'C15H9Cl2NO2', 'RSY8DE8DGH', '1-[(3,4-Dichlorophenyl)methyl]-1H-indole-2,3-dione', '1-((3,4-Dichlorophenyl)methyl)-1H-indole-2,3-dione', '1-((3,4-Dichlorophenyl)methyl)indole-2,3-dione', '1H-Indole-2,3-dione, 1-((3,4-dichlorophenyl)methyl)-', 'ApoptosisActivator2', 'SR-01000411093', 'apoptosis-activator-II', 'Tocris-2098', 'Apoptosis Activator 2?', 'UNII-RSY8DE8DGH', 'CBMicro_042945', 'Isatin-based compound, 16', 'CHEMBL375126', 'SCHEMBL5426477', 'BDBM22796', 'CHEBI:92273', 'cid_1901244', 'DTXSID30365533', 'EX-A147', 'HMS3268L07', 'HMS3413G05', 'HMS3651L12', 'HMS3677G05', 'BCP06746', 'HB1293', 'HSCI1_000276', 'MFCD00141556', 'STK215768', 'AKOS000448309', 'CCG-267529', 'CS-3545', 'NCGC00025353-01', '11E-386S', 'AC-32079', 'BP-25394', 'DA-31741', 'HY-18633', 'BIM-0043056.P001', 'S2927', 'SW219926-1', 'MLS-0469602.0001', 'N-(3,4-dichlorobenzyl)-1h-indole-2,3-dione', 'AB00102233-01', 'J-503075', 'SR-01000411093-1', 'SR-01000411093-2', 'BRD-K15164005-001-01-5', 'BRD-K15164005-001-02-3', 'Q27164035', '1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione', 'Apoptosis Activator II', 'FT-0732905', 'EC-000.2382', 'Apoptosis Activator 2', 'MDK83190', '79183-19-0']	305.001034	3.232870000000001	missing	mcebio	pluskal_mce_1D3_G16_id
FTEDXVNDVHYDQW-UHFFFAOYSA-N	FTEDXVNDVHYDQW	O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O	O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O	BAPTA	"['BAPTA', '85233-19-8', ""1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid"", 'Bapeta', ""1,2-Bis-(2-aminophenoxy)ethane N,N,N',N'-tetraacetic acid"", ""1,2-Bis(o-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid"", 'MFCD00036255', 'K22DDW77C0', 'CHEBI:60888', 'Ca(II)-bapta', ""Glycine, N,N'-(1,2-ethanediylbis(oxy-2,1-phenylene)bis(N-(carboxymethyl)-"", ""2,2',2'',2'''-(((Ethane-1,2-diylbis(oxy))bis(2,1-phenylene))bis(azanetriyl))tetraacetic acid"", ""Glycine, N,N'-(1,2-ethanediylbis(oxy-2,1-phenylene))bis(N-(carboxymethyl)-,tetrapotassium salt"", 'Bapta tetrasodium salt hydrate', ""2,2',2'',2'''-[ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid"", 'UNII-K22DDW77C0', 'BAPTA free acid', 'BAPTA, Free Acid', 'BAPTA [MI]', '2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid', 'SCHEMBL232103', 'CHEMBL1590868', 'DTXSID30234432', 'FTEDXVNDVHYDQW-UHFFFAOYSA-N', 'BCP06682', 'AKOS005146505', ""Glycine,N,N'-[1,2-ethanediylbis(oxy-2,1-phenylene)]bis[N-(carboxymethyl)-"", 'AB89757', 'CS-6069', 'NCGC00166094-01', 'AS-73034', 'SY017396', 'HY-100168', 'B3895', 'FT-0606288', 'Ethylenedioxybis(o-phenylenenitrilo)tetraacetic acid', 'J-100044', 'Q4834614', ""1,2-Bis-(2-amino-phenoxy)ethane N,N,N',N'-tetraacetic"", ""1,2-bis(2-aminophenoxy)ethane-n,n,n'n'-tetraacetic acid"", ""2,2'-(Ethylenedioxy)dianiline-N,N,N',N'-tetraacetic acid"", '1,2-Bis-(2-Aminophenoxy) Ethane-N,N,N,-Tetra Acetic Acid', ""1,2-Bis(2-Aminophenoxy)ethane-N,N,N',N'-tetraacetic acid, 98%"", '1,2-Bis(2-aminophenoxy)ethane-N,N,Na(2),Na(2)-tetraacetic acid', ""BAPETA;1,2-bis(o-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid"", ""BAPTA (1,2-Bis(2-aminophenoxy)ethane-N,N,N',N' -tetraacetic acid)"", ""1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid, >=96.0% (HPLC)"", '2-{[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl](carboxymethyl)amino}acetic acid', '1,2-Bis(2-aminophenoxy)ethane-N,N,N inverted exclamation mark ,N inverted exclamation mark -tetraacetic Acid', ""2,2',2'',2'''-(2,2'-(ethane-1,2-diylbis(oxy))bis(2,1-phenylene))bis(azanetriyl)tetraacetic acid"", 'ACT09238', ""1,2-bis-(o-aminophenoxy)-ethane-n,n,n',n'-tetraacetic acid"", 'BAPTA', 'BAPTA', '85233-19-8']"	476.143095	-0.5904399999999963	both	mcebio	pluskal_mce_1D3_G16_id
DLNUPKDFXMWRFP-UHFFFAOYSA-N	DLNUPKDFXMWRFP	CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1	CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1	CNX-1351	['CNX-1351', '1276105-89-5', 'CNX1351', 'CHEMBL2316958', '1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione', '1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione', 'SCHEMBL1497679', 'EX-A447', 'BCP07947', 'BDBM50426176', 'AKOS026750395', 'CS-3610', 'AC-35912', 'DA-34965', 'HY-16596', 'MS-30335', 'A889170', 'Q27462003', '1-(4-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione', '1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-', 'CNX 1351', 'MFCD25976872', '1-(4-((2-(1H-Indazol-4-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperazin-1-yl)-6-methylhept-5-ene-1,4-dione', 'FT-0700154', 'A13879', 'CNX-1351', 'CNX-1351', '1276105-89-5']	573.252209	2.35872	positive	mcebio	pluskal_mce_1D3_G16_id
MBIQENSCDNJOIY-UHFFFAOYSA-N	MBIQENSCDNJOIY	CCC(C)(O)C(=O)O	CCC(C)(O)C(=O)O	2-Hydroxy-2-methylbutyric acid	['2-Hydroxy-2-methylbutyric acid', '3739-30-8', '2-Hydroxy-2-methylbutanoic acid', '2-Hydroxy-2-methyl-n-butyric acid', 'Butanoic acid, 2-hydroxy-2-methyl-', '2-hydroxy-2-methyl-butyric acid', '2-Hydroxy-2-Methyl Butyric acid', '2-hydroxy-2-methyl-butanoic acid', '2-hydroxy-2-methylbutanoicacid', 'MFCD00004476', '2-Hydroxy-2-methylbutanoate', 'EINECS 223-120-7', 'AI3-18883', '2-Hydroxy-2-methylbutyrate', '2-hydroxy-methylbutyric acid', '2-hydroxy-2-methyl-butyrate', 'SCHEMBL79613', '2-Hydroxy-2-Methyl Butyrate', '2-hydroxy-2-methyl-butanoate', 'a-Hydroxy-a-methylbutyric acid', '2-Hydroxy-2-methyl-n-butyrate', '2-Methyl-2-hydroxybutyric acid', 'a-hydroxy-a-methyl-Butyric acid', 'CHEBI:68454', 'MBIQENSCDNJOIY-UHFFFAOYSA-', 'DTXSID70863265', 'NSC9458', '2-hydroxy-2-ethyl-propionic acid', 'NSC 9458', 'NSC-9458', 'Butyric acid, 2-hydroxy-2-methyl-', 'LMFA01050389', 's6183', '(+/-)-2-Hydroxy-2-methylbutanoate', 'alpha-Hydroxy-alpha-methylbutyric acid', '(RS)-2-hydroxy-2-methylbutyric acid', 'AKOS009158750', '(+/-)-a-Hydroxy-a-methylbutyric acid', '2-Hydroxy-2-methylbutyric acid, 98%', 'alpha-hydroxy-alpha-methyl-Butyric acid', 'CS-W016590', 'HY-W015874', '(+/-)-2-Hydroxy-2-methylbutanoic acid', '(+/-)-2-Hydroxy-2-methylbutyric acid', 'AS-60048', 'PD099657', 'SY051605', 'DB-021159', 'H0636', 'NS00014673', '(+/-)-alpha-Hydroxy-alpha-methylbutyric acid', 'EN300-104746', 'W11991', 'A823623', 'AB-131/40897105', 'W-106542', 'Q27136951', 'Z788000964', 'InChI=1/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)', 'FT-0612528', '2-Hydroxy-2-methylbutyric acid', '2-Hydroxy-2-methylbutanoic acid', '3739-30-8']	118.062994	0.2319999999999999	missing	mcebio	pluskal_mce_1D3_G16_id
GNKZMNRKLCTJAY-UHFFFAOYSA-N	GNKZMNRKLCTJAY	CC(=O)c1ccc(C)cc1	CC(=O)c1ccc(C)cc1	4'-Methylacetophenone	"[""4'-Methylacetophenone"", '122-00-9', '1-(p-Tolyl)ethanone', 'p-Methylacetophenone', '1-(4-Methylphenyl)ethanone', '1-p-Tolylethanone', '4-METHYLACETOPHENONE', 'Melilotal', 'p-Methyl acetophenone', 'Methyl p-tolyl ketone', 'p-Acetyltoluene', '4-Acetyltoluene', 'Ethanone, 1-(4-methylphenyl)-', 'p-Acetotoluene', '1-Acetyl-4-methylbenzene', ""Acetophenone, 4'-methyl-"", '1-Methyl-4-acetylbenzene', '4-Methylphenyl methyl ketone', '1-(4-Methylphenyl)ethan-1-one', 'FEMA No. 2677', '1-P-TOLYL-ETHANONE', 'NSC 9401', 'para-Methyl-acetophenone', 'MFCD00008751', 'AX66V0KX3Y', '(4-Methylphenyl) methyl ketone', 'DTXSID9044374', 'NSC-9401', 'Tolyl methyl ketone, p-', 'para-methyl acetophenone', 'EINECS 204-514-8', 'UNII-AX66V0KX3Y', 'Esberiven', 'Melilot', 'Yellow melilot', 'Sweet clover', 'AI3-00734', 'FEMA 2677', '4-tolylmethylketone', 'Yellow sweet clover', '4-methylacteophenone', 'p- methylacetophenone', 'p-methyl-acetophenone', 'nchem.328-comp4a', '4-methyl acetophenone', 'p-tolyl methyl ketone', 'p- Methyl acetophenone', ""4'-methyl-acetophenone"", '1-(p-tolyl)-ethanone', ""4'-Methyl acetophenone"", ""4\\'-Methylacetophenone"", 'Para Methyl Acetophenone', '(4-Methylphenyl)ethanone', 'EC 204-514-8', 'SCHEMBL55409', 'METHYL-P-TOLYL KETONE', '1-(4-methylphenyl)-ethanone', ""4'-Methylacetophenone, 95%"", 'WLN: 1VR D1', '1-(4-Methylphenyl)ethanone #', 'CHEMBL271871', 'DTXCID7024374', '1-(4-methylphenyl)-1-ethanone', 'NSC9401', 'CHEBI:178626', '1-(4-Methylphenyl)ethanone, 9CI', 'AMY40157', '4-METHYL ACETOPHENONE [FCC]', 'Tox21_302023', 'P-METHYL ACETOPHENONE [INCI]', 'STL146461', ""4'-METHYLACETOPHENONE [FHFI]"", 'AKOS000119027', 'CS-W013369', 'HY-W012653', 'NCGC00255943-01', 'AC-26823', 'AS-12910', 'CAS-122-00-9', 'PD158295', ""4'-Methylacetophenone, analytical standard"", ""4'-Methylacetophenone, >=95%, FCC, FG"", 'DB-012815', 'M0135', 'NS00010667', 'EN300-17994', 'D70502', ""4'-Methylacetophenone, purum, >=96.0% (GC)"", '4-Acetyltoluene; 1-(4-methylphenyl)ethan-1-one', 'Q2816673', 'W-108442', ""4'-Methylacetophenone, Vetec(TM) reagent grade, 94%"", 'Z57127458', 'F9995-0065', 'InChI=1/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H', 'para-acetotoluene', 'FT-0619054', ""4'-Methylacetophenone"", ""4'-Methylacetophenone"", '122-00-9']"	134.073165	2.0882	missing	mcebio	pluskal_mce_1D3_G16_id
SXGZJKUKBWWHRA-UHFFFAOYSA-N	SXGZJKUKBWWHRA	O=S(=O)(O)CCN1CCOCC1	O=S(=O)(O)CCN1CCOCC1	4432-31-9	['4432-31-9', '4-Morpholineethanesulfonic acid', '2-Morpholinoethanesulfonic acid', '2-(N-Morpholino)ethanesulfonic acid', 'MES', '4-Morpholinethanesulfonic acid', '2-Morpholinoethanesulphonic acid', '2-(4-Morpholinyl)ethanesulfonic acid', '2-morpholin-4-ylethanesulfonic acid', 'Morpholineethanesulfonic acid', 'MES (buffering agent)', '2-(4-morpholinyl)-1-ethanesulfonic acid', 'Morpholinoethanesulfonic acid', '2-(4-Morpholino)ethanesulfonic acid', 'Morpholino-N-ethylsulfonate', 'Ethanesulfonic acid, 2-morpholino-', '2-(morpholin-4-yl)ethanesulfonic acid', 'NSC 157116', '2-(morpholin-4-yl)ethane-1-sulfonic acid', '2-(N-Morpholino)ethansulfonsaeure', '2-(N-Morpholino)aethansulfonsaeure', 'MFCD00006181', '2GNK67Q0C4', '137796-01-1', 'CHEBI:39005', '2-(n-morpholino)ethane sulfonic acid', 'NSC-157116', '113834-12-1', '128655-00-5', '134549-01-2', '2-(N-Morpholino)ethanesulfonic acid hydrate', 'MFCD00283848', 'POTASSIUM HYDROTRIS(3-T-BUTYL-5-METHYLPYRAZOL-1-YL)BORATE, 97', 'CHEBI:39408', 'EINECS 224-632-3', 'BRN 0141319', 'UNII-2GNK67Q0C4', 'AI3-62517', '1a7t', '3-(N-Morpholino)ethane Sulfonic Acid (MES)', 'bmse000787', 'bmse000892', 'Epitope ID:158636', 'MES [MI]', 'SCHEMBL6200', 'MLS000047669', '2-morpholino-ethanesulfonic acid', 'CHEMBL1234276', 'DTXSID4063454', 'HMS2278K11', 'HMS3604O20', '2-Morpholinoethane-1-sulfonic acid', 'HY-D0858', '2(N-Morpholino)ethane sulfonic acid', 'BBL012116', 'NSC157116', 'STL069278', '2(N-Morpholino) ethane sulfonic acid', 'AKOS001483157', 'Benzyltrimethylammoniumtetrachloroiodate', 'MES-buffered saline (5X), pH 6.5', 'DB03814', 'AS-12613', 'SMR000033679', 'SY069462', '2-(n-morpholino)ethanesulfonic acid (mes)', '2-(4-morpholino)ethanesulfonic acid (MES)', '3-(N-Morpholino)ethane Sulfonic Acid; MES', 'DB-070533', 'CS-0015168', 'M0606', 'NS00019725', 'EN300-85906', 'F20304', 'MES, low moisture content, >=99% (titration)', 'A826541', 'Q209294', 'W-106203', 'Z1079084978', '2-morpholinoethanesulfonic acid hydrate;2-Morpholinoethanesulfonic acid', 'MES, free acid', '2-(4-morpholino) ethanesulfonic acid', '3-(N-Morpholino)ethane Sulfonic Acid', 'BB 0258583', 'FT-0608879', 'FT-0608880', 'FT-0660592', '71119-23-8', 'MES (sodium salt)', 'MES sodium salt', 'Sodium 2-Morpholinoethanesulfonate', '4-Morpholineethanesulfonic acid, sodium salt', '2-(N-Morpholino)ethanesulfonic acid sodium salt', 'sodium 2-(N-morpholino)ethanesulfonate', 'sodium 2-(4-morpholinyl)ethanesulfonate', 'MFCD00065473', 'Sodium 4-morpholin-1-ylethylsulphonate', 'sodium;2-morpholin-4-ylethanesulfonate', '4-Morpholineethanesulfonic acid, sodium salt (1:1)', 'sodium 2-morpholin-4-ylethanesulfonate', 'Sodium 2-morpholinoethanesulfonate(1:2)', '4-Morpholineethanesulfonic acid sodium salt', 'sodium MES', 'EINECS 275-203-2', 'MES, Sodium Salt', 'MES-Na', 'MES NA', '2-Morpholinoethanesulfonic Acid Sodium Salt', 'SCHEMBL285412', 'CHEBI:62955', 'HY-D0858B', 'DTXSID70887789', 'Sodium 2-morpholinoethane-1-sulfonate', 'AKOS015902657', 'AKOS017345110', 'AKOS034831573', 'MES sodium salt, >=99% (titration)', 'AS-10509', 'sodium 2-(morpholin-4-yl)ethanesulfonate', 'SY018874', 'DB-055489', 'CS-0120917', 'FT-0628230', 'M0737', 'sodium 2-(morpholin-4-yl)ethane-1-sulfonate', 'F20337', '2-(N-Morpholino)ethanesulphonic acid sodium salt', 'MES sodium salt, Vetec(TM) reagent grade, 99%', 'A837086', 'W-104535', 'Q27132305', 'Mes Na ((2-(N-Morpholino)Ethanesulphonic Acid Sodium Salt', 'MES sodium salt, BioReagent, >=99% (titration), crystalline', 'MES sodium salt, BioPerformance Certified, suitable for cell culture', '2-Morpholinoethanesulphonic acid (sodium salt)', '4432-31-9', 'MES (sodium salt)', '71119-23-8']	195.056529	-0.7935999999999992	both	mcebio	pluskal_mce_1D3_G16_id
KOFBRZWVWJCLGM-UHFFFAOYSA-N	KOFBRZWVWJCLGM	COc1cc2c(cc1)[nH]c(=S)[nH]2	COc1cc2c(cc1)[nH]c(=S)[nH]2	37052-78-1	['37052-78-1', '5-Methoxy-2-mercaptobenzimidazole', '2-Mercapto-5-methoxybenzimidazole', '5-methoxy-1H-benzo[d]imidazole-2-thiol', '5-Methoxy-2-benzimidazolethiol', '5-methoxy-1H-benzimidazole-2-thiol', '5-methoxy-1,3-dihydrobenzimidazole-2-thione', '1,3-Dihydro-5-methoxy-2H-benzimidazole-2-thione', '5-methoxy-1H-1,3-benzodiazole-2-thiol', '2H-Benzimidazole-2-thione, 1,3-dihydro-5-methoxy-', '2-MERCAPTO-5-METHOXY-1H-BENZIMIDAZOLE', 'MFCD00134581', '143562LXX0', '5-METHOXY-2-THIO-1H-BENZIMIDAZOLE', '5-methoxy-1H-benzo[d]imidazole-2(3H)-thione', '2H-Benzimidazole-2-thione, 1,3-dihydro-5-(methoxy-d3)-', '5-Methoxy-1H-benzo[d]imidazole-2-thiol;5-Methoxy-2-mercaptobenzimidazole', '1219804-80-4', '5-METHOXY-1H-BENZO(D)IMIDAZOLE-2(3H)-THIONE', '5-Methoxy-1H-benzoimidazole-2-thiol', 'UNII-143562LXX0', 'EINECS 253-326-2', 'Maybridge1_006266', 'EC 253-326-2', '5-methoxy-1,3-dihydro-2H-benzimidazole-2-thione', '5-methoxy-2benzimidazolethiol', 'MLS000083176', '5-Methoxy-2-benzimidazolthiol', 'SCHEMBL916531', 'CHEMBL1509639', 'SCHEMBL16198394', 'HMS559E18', '2-Mercapto-5-methoxy-1H-benzim', '6-methoxy-2-mercaptobenzimidazole', 'DTXSID20190558', '5-Methoxye-2-mercaplobenzinidazole', 'HMS2298P11', '2-mercapto-5-methoxy benzimidazole', 'BCP04509', '5 -methoxy-2 -mercaptobenzimidazole', 'CCG-42938', 'STK506487', 'STK802141', '6-Methoxy-1H-benzoimidazole-2-thiol', '5-Methoxy-2-benzimidazolethiol, 99%', 'AKOS000120845', 'AKOS002657565', 'AKOS023552903', '5-methoxy-(1H)-benzimidazole-2-thiol', '5-methoxy-2-mercapto-1H-benzimidazole', 'AB03750', 'AC-6273', 'CCG-339969', 'CS-W008378', 'HY-W008378', 'PS-6231', 'PD014664', 'SMR000046769', 'SY018610', '5-METHOXYBENZO[D]IMIDAZOLE-2-THIOL', 'DB-013211', 'OMEPRAZOLE IMPURITY A [EP IMPURITY]', '5-methoxy-1H-benzimidazol-2-yl hydrosulfide', '5-METHOXY-2-THIOHYDROXY BENZIMIDAZOLE', 'A6375', 'AM20040306', 'M1256', 'NS00019718', 'EN300-18300', 'AN-829/05700007', 'SR-01000534899', 'SR-01000534899-1', 'SR-01000534899-3', 'W-202531', 'OMEPRAZOLE MAGNESIUM IMPURITY A [EP IMPURITY]', 'Q27251572', 'Z221604426', 'ETHYL3-[(1H-PYRROLE-2-CARBONYL)-AMINO]PROPIONATE', 'InChI=1/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12', 'Omeprazole Impurity A', '2-mercpato-5-methoxy benzimdazole', '2-mercapto-5-methoxybenzoimidazole', 'ACT07817', 'ALBB-004065', 'BB 0240770', 'FT-0612746', '37052-78-1', '5-Methoxy-2-benzimidazolethiol', '37052-78-1']	180.035734	1.3432599999999997	positive	mcebio	pluskal_mce_1D3_G16_id
LVRFTAZAXQPQHI-RXMQYKEDSA-N	LVRFTAZAXQPQHI	CC(C)CC(O)C(=O)O	CC(C)C[C@@H](O)C(=O)O	(R)-2-Hydroxy-4-methylpentanoic acid	['(R)-2-Hydroxy-4-methylpentanoic acid', '20312-37-2', 'D-leucic acid', '(R)-leucic acid', '(2R)-2-hydroxy-4-methylpentanoic acid', 'Pentanoic acid, 2-hydroxy-4-methyl-, (2R)-', '(R)-2-hydroxyisocaproic acid', 'd-alpha-hydroxyisocaproic acid', '(R)-2-hydroxy-4-methyl-Pentanoic acid', '(R)-2-Hydroxyisocaproate', 'D-Leucate', 'delta-leucic acid', 'Leucic acid, D-', '(-)-2-Hydroxyisocaproic acid', 'Leucic acid, (R)-', 'D-2-Hydroxyisocaproate', 'D-2-hydroxy-4-methylvaleric acid', 'Leucic acid, (-)-', 'D-2-hydroxy-4-methylpentanoic acid', 'D-2-hydroxyisocaproic acid', '82AX56U3YN', '(-)-alpha-Hydroxyisocaproic acid', '2-hydroxy-4-methyl-D-valeric acid', '2R-hydroxy-4-methyl-pentanoic acid', '(R)-Leucate', '(-)-?-HYDROXYISOCAPROATE', 'delta-Leucate', 'MFCD00211263', '2RH', '(R)-2-Hydroxy-4-methylpentanoicacid', 'D-a-Hydroxyisocaproate', '(2r)-2-hydroxy-4-methyl-pentanoic acid', 'd--hydroxyisocaproic acid', '(-)-a-Hydroxyisocaproate', 'delta-2-Hydroxyisocaproate', 'D-a-Hydroxyisocaproic acid', '(-)-2-Hydroxyisocaproate', 'UNII-82AX56U3YN', '(-)-alpha-Hydroxyisocaproate', 'delta-alpha-Hydroxyisocaproate', '(-)-a-Hydroxyisocaproic acid', 'D-2-Hydroxy-4-methylvalerate', 'delta-2-Hydroxyisocaproic acid', '(R)-2-hydoxy-isocaproic acid', '(R)-2-hydroxy-isocaproic acid', 'SCHEMBL1336542', '2-hydroxy-4-methyl-D-Valerate', 'D-2-Hydroxy-4-methylpentanoate', '(R)-alpha-hydroxyisocaproic acid', 'CHEBI:55534', 'delta-2-Hydroxy-4-methylvalerate', 'DTXSID10331458', 'delta-alpha-Hydroxyisocaproic acid', '2-hydroxy-4-methyl-delta-Valerate', 'delta-2-Hydroxy-4-methylpentanoate', '(R)-2-hydroxy-4-methyl-Pentanoate', '(R)-2-hydroxy-4-methylvaleric acid', 'LMFA01050402', 'delta-2-Hydroxy-4-methylvaleric acid', '2-(R)-hydroxy-4-methylpentanoic acid', 'AKOS006345458', 'AKOS015995258', '2-hydroxy-4-methyl-delta-Valeric acid', 'delta-2-Hydroxy-4-methylpentanoic acid', '(R)-2-hydroxy-4-methyl pentanoic acid', 'D-.ALPHA.-HYDROXYISOCAPROIC ACID', 's10037', 'DS-17140', 'HY-30216', '(-)-.ALPHA.-HYDROXYISOCAPROIC ACID', 'CS-0000170', 'Pentanoic acid,2-hydroxy-4-methyl-,(2R)-', 'C03264', '(R)-2-hydroxy-4-methylpentanoic acid, AldrichCPR', 'J-502186', 'Q27124351', '2-HMP', 'D-α-Hydroxyisocaproic acid', '(R)-2-Hydroxy-4-methylpentanoic acid', '(R)-Leucic acid', '20312-37-2']	132.078644	0.478	negative	mcebio	pluskal_mce_1D3_G16_id
RJQXTJLFIWVMTO-TYNCELHUSA-N	RJQXTJLFIWVMTO	COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	methicillin	['methicillin', 'Meticillin', 'Methycillin', '61-32-5', 'Methicillinum', 'Meticilina', 'Meticilline', 'Meticillinum', 'Metacillin', 'Dimocillin', 'Staphcillin', 'Meticilina [INN-Spanish]', 'Meticilline [INN-French]', 'Meticillinum [INN-Latin]', '(2,6-Dimethoxyphenyl)penicillin', '6-(2,6-Dimethoxybenzamido)penicillanic acid', 'CHEBI:6827', '(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'BRL 1241', '6beta-(2,6-dimethoxybenzamido)penicillanic acid', '2,6-dimethoxyphenyl penicillin', 'Meticillina', 'Q91FH1328A', 'Celbenin', '(2S,5R,6R)-6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Meticillina [DCIT]', 'Methcillin', 'Meticillin [INN]', 'Methicillin [USAN]', 'HSDB 3121', 'Meticillin [INN:BAN]', 'EINECS 200-505-8', 'Penicillin, (2,6-dimethoxyphenyl)-', 'UNII-Q91FH1328A', '(2S,5R,6R)-6-(2,6-DIMETHOXYBENZAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((2,6-dimethoxybenzoyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', 'Spectrum_000993', 'Spectrum2_001965', 'Spectrum3_000494', 'Spectrum4_000878', 'Spectrum5_001600', 'METICILLIN [HSDB]', 'CHEMBL575', 'Epitope ID:139649', 'METHICILLIN [VANDF]', 'SCHEMBL4898', 'METICILLIN [WHO-DD]', 'BSPBio_001987', 'KBioGR_001575', 'KBioSS_001473', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-', '6-(2,3-Dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'DivK1c_000100', 'SPBio_002089', 'DTXSID6023284', 'GTPL12264', 'KBio1_000100', 'KBio2_001473', 'KBio2_004041', 'KBio2_006609', 'KBio3_001487', 'NINDS_000100', 'RJQXTJLFIWVMTO-TYNCELHUSA-N', 'BDBM50103523', '6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'AKOS030530774', 'DB01603', 'IDI1_000100', '(2S,5R,6R)-6-{[(2,6-dimethoxyphenyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2,6-dimethoxybenzamido)-3,3,-dimethyl-7-oxo-', 'MII', 'SBI-0051440.P003', 'HY-121544', 'MRSA Selective Supplement, for microbiology', 'CS-0082724', 'NS00005780', 'C07177', 'EN300-19748934', 'Q409262', 'BRD-K34388247-236-02-5', '(2S,5R,6R)-6-[(2,6-dimethoxybenzene)amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Methcilline', '132-92-3', 'Methicillin (sodium salt)', 'METHICILLIN SODIUM', 'Methicillin sodium salt', 'Sodium methicillin', 'Meticillin sodium', 'Dimocillin sodium', 'Methicillin sodium anhydrous', 'Meticillin sodium salt', 'NBQ410S76Y', 'Belfacillin', 'Synticillin', 'Penaureus', 'Staficyn', 'CHEBI:52065', 'Estafcilina', 'Celpilline', 'Cinopenil', 'Flabelline', 'Lucopenin', 'Penysol', 'Dimocillin-R-2', 'CHEMBL1164', 'Sodium methicillin monohydrate', 'SMR000539526', 'Sodium dimethoxyphenylpencillin', 'SQ-16123', 'EINECS 205-083-9', '2,6-Dimethoxyphenyl penicillin sodium', 'UNII-NBQ410S76Y', 'SQ 16123', 'sodium 6beta-(2,6-dimethoxybenzamido)penicillanate', 'Sodium (2,6-dimethoxyphenyl)penicillin', 'sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate', 'sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'SCHEMBL34135', 'MLS001304185', 'MLS002695968', 'SPECTRUM1500395', 'Methicillin sodium salt, 90%', 'METHICILLIN SODIUM [MI]', 'HMS500E22', 'DTXSID30872398', 'HMS1920L15', 'HMS2091D10', 'HMS3715G20', 'METICILLIN SODIUM [WHO-DD]', 'HY-B0974', 'CCG-39483', 'MFCD07787409', 'AKOS015900096', 'CS-4464', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-, monosodium salt', 'F85205', 'Q27123143', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-,sodium salt(1:1),(2S,5R,6R)-', 'Sodium (2S,5R,6R)-6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Meticillin (sodium)', 'methicillin', 'Methicillin (sodium salt)', '132-92-3']	380.104207	-0.0304299999999982	both	mcebio	pluskal_mce_1D3_G16_id
WDZCUPBHRAEYDL-GZAUEHORSA-N	WDZCUPBHRAEYDL	COC1C=COC2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(C5CCCC5)CC4)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	RIFAPENTINE	['RIFAPENTINE', 'Priftin', 'Rifapentin', '61379-65-5', 'Cyclopentylrifampicin', 'Rifamycin AF/ACPP', 'Prifitin', 'MDL 473', 'MDL-473', 'Rifapentinum', 'CHEBI:45304', '3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin', 'KTC 1', 'KTC-1', 'DL-473', 'Priftin (TN)', 'MDL473', 'XJM390A33U', 'Antibiotic DL 473IT', 'R-773', 'UNII-XJM390A33U', 'Rifapentina', 'ANTIBIOTIC DL-473IT', 'R 77-3', 'R-77-3', 'Cyclopentyl rifampin', 'DRG-0283', 'EINECS 262-743-9', 'Rifapentinum (Latin)', 'Rifapentinum [Latin]', 'Rifamycin, 3-(((4-cyclopentyl-1-piperazinyl)imino)methyl)-', 'DL 473', 'RIFAPENTINE (MART.)', 'RIFAPENTINE [MART.]', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate', '3-(4-Cyclopentyl-1-piperazinyl)iminomethylrifamycin SV', '3-(N-(4-Cyclopentyl-1-piperazinyl)formimidoyl)rifamycin', '3-[N-(4-Cyclopentyl-1-piperazinyl)formimidoyl]rifamycin', '3-((4-CYCLOPENTYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', 'DL 473;Cyclopentylrifampicin', 'DTXCID6021115', 'DTXSID8041115', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-((E)-((4-cyclopentylpiperazin-1-yl)imino)methyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo(23.3.1.1(4,7).0(5,28))triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate', 'Rifapentina [Spanish]', 'RIFAPENTINE [MI]', 'RIFAPENTINE [INN]', 'Rifapentine (USAN/INN)', 'RIFAPENTINE [USAN]', 'RIFAPENTINE [VANDF]', 'CHEMBL1660', 'SCHEMBL41590', 'RIFAPENTINE [WHO-DD]', 'Rifapentine [USAN:INN:BAN]', 'RIFAPENTINE [ORANGE BOOK]', '3-(((4-cyclopentyl-1-piperazinyl)imino)methyl)rifamycin SV', 'DL473', 'HMS3713M16', 'BDBM50248298', 'MFCD00866806', 'AKOS024255723', 'CCG-220467', 'DB01201', 'KS-1409', 'R773', 'C08059', 'D00879', 'AB01209744-01', 'AB01209744-03', 'AB01209744_04', 'M000473', 'Rifapentine, Antibiotic for Culture Media Use Only', 'W-105162', '[[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate', 'RPE', '1279038-35-5', 'DL 473; Cyclopentylrifampicin', 'RIFAPENTINE', 'Rifapentine', '61379-65-5']	876.452073	2.825420000000004	both	mcebio	pluskal_mce_1D3_G17_id
KPVIXBKIJXZQJX-FCEONZPQSA-N	KPVIXBKIJXZQJX	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	Lefamulin	['Lefamulin', '1061337-51-6', 'BC-3781', 'CHEMBL3291398', 'Xenleta', '1061337-51-6 (free base)', '(3aR,4R,5R,7S,8S,9R,9aS,12R)-8-hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2-(((1R,2R,4R)-4-amino-2-hydroxycyclohexyl)thio)acetate', 'BC3781', 'compound 7 [PMID: 24874438]', 'Lefamulin (USAN/INN)', 'Lefamulin(BC-3781)', 'Lefamulin(BC-3781)?', 'SCHEMBL19766421', 'GTPL10824', 'DTXSID101027896', 'Acetic acid, 2-[[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester', 'EX-A3600', 'BDBM50019649', 'AKOS040759180', 'HY-16908', 'TS-09691', 'CS-0012945', 'NS00073375', 'D11631', 'Q27253537', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate', '[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate', '62B', '1350636-82-6', 'Lefamulin (acetate)', 'Lefamulin acetate', 'BC-3781 acetate', 'acetic acid;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate', 'BC-3781.Ac', 'Lefamulinacetate', 'Xenleta (TN)', 'Lefamulin acetate (Xenleta)', 'CHEMBL3545309', 'DTXSID801027897', 's3496', 'AT18250', 'MS-30273', 'D11632', 'Q27279882', 'BC-3781 (acetate)', 'Lefamulin', 'Lefamulin (acetate)', '1350636-82-6']	507.301845	3.866800000000004	both	mcebio	pluskal_mce_1D3_G17_id
AZFBLLCNOQPJGJ-VXTBVIBXSA-N	AZFBLLCNOQPJGJ	COC1C=COC2(C)Oc3c(C2=O)c2c(c(O)c3C)c(O)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c1=NC3(CCN(CC(C)C)CC3)N=c12	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(c(O)c3C)c(O)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c1=NC3(CCN(CC(C)C)CC3)N=c12	CHEBI:45367	"['CHEBI:45367', ""[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate"", 'DTXSID0033960', 'Rifabutin (JAN/USP/INN)', 'RIFABUTIN [INN]', 'RIFABUTIN [JAN]', 'RIFABUTIN [MI]', 'RIFABUTIN [HSDB]', 'RIFABUTIN [USAN]', 'RIFABUTIN [VANDF]', 'RIFABUTIN [MART.]', 'RIFABUTIN [USP-RS]', 'RIFABUTIN [WHO-DD]', 'CHEMBL287414', 'CHEMBL444633', 'RIFABUTIN [ORANGE BOOK]', 'RIFABUTIN [EP MONOGRAPH]', 'GTPL12015', 'RIFABUTIN [USP MONOGRAPH]', 'TALICIA COMPONENT RIFABUTIN', 'BDBM50237607', 'RIFABUTIN COMPONENT OF TALICIA', 'AKOS015963033', 'NC00720', 'AC-19109', 'R0211', 'D00424', ""1',4-Didehydro-1-deoxy-1,4-dihydro-5'-(2-methylpropyl)-1-oxorifamycin XIV"", ""(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate"", '1,4-dihydro-1-deoxy-1?,4-didehydro-5?-(2-methylpropyl)-1-oxo-rifamycinxi;1,4-dihydro-1-deoxy-1?,4-didehydro-5?-(2-methylpropyl)-1-oxorifamycinxiv;', '4-DEOXO-3,4-(2-SPIRO-(N-ISOBUTYL-4-PIPERIDYL))-(1H)-IMIDAZO-(2,5-DIHYDRO)RIFAMYCIN S', '72559-06-9', 'Rifabutin', 'Ansamycin; LM-427', 'CHEBI:45367', 'Rifabutin', '72559-06-9']"	846.441509	4.243520000000003	both	mcebio	pluskal_mce_1D3_G17_id
PWHIUQBBGPGFFV-GOSISDBHSA-N	PWHIUQBBGPGFFV	Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)NC(CN)c2cc(F)cc(Cl)c2)c1	Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1	ASN007	['ASN007', 'ERK-IN-3', '2055597-12-9', 'N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide', 'N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-{5-methyl-2-[(oxan-4-yl)amino]pyrimidin-4-yl}-1H-imidazole-4-carboxamide', 'Asn007 rd', 'CHEMBL4650280', 'SCHEMBL18298340', 'ASN-007', 'EX-A6833', 'BDBM50601920', 'NSC828319', 'AKOS040759690', 'NSC-828319', 'MS-28792', 'HY-136579', 'CS-0131841', 'G17594', 'ASN007 free base', 'ASN007', 'ERK-IN-3', '2055597-12-9']	473.174229	2.04917	both	mcebio	pluskal_mce_1D3_G17_id
MGRJCGXCUUCOQG-UHFFFAOYSA-N	MGRJCGXCUUCOQG	COC(=O)c1cc2c(cc1)nc(C1CCN(c3c4c(Cl)c[nH]c4ncn3)CC1)[nH]2	COC(=O)c1cc2c(cc1)nc(C1CCN(c3c4c(Cl)c[nH]c4ncn3)CC1)[nH]2	2097938-51-5	['2097938-51-5', 'R-10015', '1H-Benzimidazole-6-carboxylic acid, 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-, methyl ester', 'CID 129896912', 'Methyl 2-(1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)-1H-benzo[d]imidazole-6-carboxylate', 'Methyl 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate', 'SCHEMBL19617717', 'XID93851', 'AKOS040736039', 'AS-77645', 'HY-120097', 'CS-0069491', 'S6837', 'D92957', 'methyl 2-(1-{5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,3-benzodiazole-5-carboxylate', 'methyl 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]-1H-benzimidazole-5-carboxylate', '2097938-51-5', 'R-10015', '2097938-51-5']	410.125802	2.31133	both	mcebio	pluskal_mce_1D3_G17_id
KPQZUUQMTUIKBP-UHFFFAOYSA-N	KPQZUUQMTUIKBP	Cc1ncc([N+](=O)[O-])n1CC(C)O	Cc1ncc([N+](=O)[O-])n1CC(C)O	Secnidazole	"['Secnidazole', '3366-95-8', 'Secnidazol', 'Secnidazolum', 'Flagentyl', 'Solosec', '1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', 'RP 14539', 'Secnidazolum [INN-Latin]', 'SYM-1219', 'Secnidazole anhydrous', 'PM 185184', 'PM-185184', 'Secnidal', 'Secnidazole (Flagentyl)', 'Ornidazole metabolite m4', '1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol', 'RP-14539', 'Secnidazol [INN-Spanish]', 'EINECS 222-134-0', 'NSC-759812', '1-(2-Methyl-5-nitro-1-imidazolyl)-2-propanol', 'DTXSID3045934', 'UNII-R3459K699K', 'SYM 1219', '1-(2-Hydroxypropyl)-2-methyl-5-nitroimidazol', 'R3459K699K', 'MLS000559043', 'alpha,2-Dimethyl-5-nitroimidazole-1-ethanol', 'DTXCID1025934', 'CHEBI:140628', 'Imidazole-1-ethanol, alpha,2-dimethyl-5-nitro-', '1-(2-Methyl-5-nitro-imidazol-1-yl)-propan-2-ol', 'NSC 759812', 'NCGC00095158-01', 'SMR000149359', 'RP-14539;PM-185184', 'Secnidazol (INN-Spanish)', 'Secnidazolum (INN-Latin)', 'SECNIDAZOLE (MART.)', 'SECNIDAZOLE [MART.]', 'CAS-3366-95-8', 'SR-01000685111', 'alpha,2-Dimethyl-5-nitro-1H-imidazole-1-ethanol', 'Sindose', 'Secnil', 'Secnidal (TN)', 'Secnidazole [USAN:INN:BAN:DCF]', 'Solosec (TN)', '14,539 RP', 'Secnidazole 100 microg/mL in Acetonitrile', 'SECNIDAZOLE [MI]', 'Opera_ID_1811', 'Spectrum2_000033', 'Spectrum3_001956', 'SECNIDAZOLE [INN]', 'Secnidazole (USAN/INN)', 'SECNIDAZOLE [USAN]', '1-(2-Methyl-5-nitroimidazol-1-yl)-2-propanol', 'BSPBio_003556', 'SECNIDAZOLE [WHO-DD]', 'MLS000759496', 'MLS001201813', 'MLS001424126', 'MLS006011434', 'SCHEMBL363924', 'SPECTRUM1505304', 'SPBio_000125', '1H-Imidazole-1-ethanol, .alpha.,2-dimethyl-5-nitro-', 'CHEMBL498847', 'CHEBI:94433', 'GTPL12925', 'KBio3_002874', 'P01AB07', 'SECNIDAZOLE [ORANGE BOOK]', 'HMS1922B12', 'HMS2051C20', 'HMS2090N15', 'HMS2231G11', 'HMS3369N08', 'HMS3393C20', 'HMS3656G14', 'HMS3714I05', 'Pharmakon1600-01505304', 'BCP12459', 'HY-B1118', 'Tox21_111457', 'BDBM50349330', 'CCG-39993', 'MFCD00864656', 'NSC759812', 'AKOS005512552', 'AKOS025149490', 'Tox21_111457_1', 'CCG-100896', 'CS-4641', 'DB12834', 'KS-1191', 'NC00146', 'SB19197', 'NCGC00095158-02', 'NCGC00095158-03', 'NCGC00095158-04', 'NCGC00095158-05', 'NCGC00095158-08', 'AC-12065', 'SBI-0207037.P001', 'FT-0601624', 'NS00001886', 'S2537', 'SW197526-3', '1-(2 hydroxypropyl)-2-methyl-5-nitroimidazole', 'D07353', ""1-(2'-hydroxypropyl)-2-methyl-5-nitroimidazole"", '1-(2- hydroxypropyl)-2-methyl-5-nitroimidazole', '1H-Imidazole-1-ethanol, a,2-dimethyl-5-nitro-', 'AB00456738-13', 'AB00456738-15', 'AB00456738_16', 'AB00456738_17', 'EN300-1721671', 'A821901', 'J-019291', 'Q4413249', 'SR-01000685111-4', 'SR-01000685111-6', 'SR-01000685111-7', '.ALPHA.,2-DIMETHYL-5-NITROIMIDAZOLE-1-ETHANOL', '1-(2-methyl-5-nitro-1H-imidazol-1-yl) propan-2 ol', 'BRD-A70083328-001-02-9', 'BRD-A70083328-001-12-8', '1-(2-methyl-5-nitro-1H-imidazol-1-yl) propan-2- ol', 'Z1198155412', '1-(2-Methyl-5-nitro-imidazol-1-yl)propan-2-ol;Secnidazole', '1H-IMIDAZOLE-1-ETHANOL, alpha,2-DIMETHYL-5-NITRO-', 'Secnidazole-[d6]', 'BBL010784', 'STK590474', 'DB-000688', 'RP-14539; PM-185184', 'Secnidazole', 'Secnidazole', '3366-95-8']"	185.080041	0.0451999999999999	positive	mcebio	pluskal_mce_1D3_G17_id
CXOFVDLJLONNDW-UHFFFAOYSA-N	CXOFVDLJLONNDW	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	phenytoin	"['phenytoin', '5,5-DIPHENYLHYDANTOIN', '57-41-0', 'Diphenylhydantoin', 'Dilantin', '5,5-diphenylimidazolidine-2,4-dione', 'Phenytoine', 'Zentropil', 'Epamin', 'Lepitoin', 'Dihydantoin', 'Aleviatin', 'Dilabid', 'Diphantoin', 'Diphenylan', 'Diphedan', 'Fenylepsin', 'Phentytoin', 'Sodanton', 'Difenin', 'Dihycon', 'Lehydan', 'Diphenylhydatanoin', 'Dantoinal', 'Di-Hydan', 'Dilantine', 'Dillantin', 'Diphenine', 'Diphentyn', 'Ditoinate', 'Elepsindon', 'Epilantin', 'Fenitoina', 'Fenytoine', 'Hidantilo', 'Hidantina', 'Hidantomin', 'Hydantoinal', 'Kessodanten', 'Phanantin', 'Phanatine', 'Phenatoine', 'Sodantoin', 'Sylantoic', 'Thilophenyl', 'Zentronal', 'Auranile', 'Dantinal', 'Dantoine', 'Difetoin', 'Difhydan', 'Dintoin', 'Dintoina', 'Diphedal', 'Diphenin', 'Enkelfel', 'Epifenyl', 'Epihydan', 'Fentoin', 'Hidantal', 'Hydantal', 'Idantoil', 'Idantoin', 'Labopal', 'Phentoin', 'Ritmenal', 'Saceril', 'Sanepil', 'Silantin', 'Solantin', 'Danten', 'Denyl', 'Epelin', 'Epinat', 'Epised', 'Eptal', 'Hidan', 'Lepsin', 'Oxylan', 'Ekko', 'Ictalis simple', 'Toin unicelles', 'Dilantin acid', 'Dantoinal klinos', 'Om-Hydantoine', 'Di-Phetine', 'Epdantoine simple', 'Hidantina vitoria', 'Gerot-epilan-D', 'Epilan-D', 'Neosidantoina', 'Comitoina', 'Hidantina senosian', 'Hydantol', 'Minetoin', 'Novantoina', 'Causoin', 'Convul', 'Di-Lan', 'Ekko capsules', 'Neos-Hidantoina', '2,4-Imidazolidinedione, 5,5-diphenyl-', 'Om hidantoina simple', 'TOIN', 'Phenhydanin', 'Phenytex', 'Phenytoinum', 'Sinergina', 'Sodanthon', 'Iphenylhydantoin', 'Phenytoin-Gerot', 'Difenilhidantoina', 'Fenytoin Dak', 'Didan TDC 250', 'Dilantin-125', 'Epdantoin Simple', 'Phenytoin AWD', 'Epilan D', '5,5-Diphenyl-2,4-imidazolidinedione', 'Diphenat', 'Hindatal', 'Hydantin', 'Epanutin', 'Fenitoina [INN-Spanish]', 'Phenytoine [INN-French]', 'Phenytoinum [INN-Latin]', 'Difenilhidantoina [Spanish]', 'Diphenylhydantoine [French]', '5,5-Dwufenylohydantoina', 'Antisacer', 'Fenantoin Mn Pharma', 'Diphenylhydantoine', 'Di-Lan (VAN)', 'PHENYTOIN SODIUM', 'Diphenylhydantoin (VAN)', 'Diphentoin', 'DILANTIN-30', 'Solantoin', 'Solantyl', 'Eptoin', 'DPH (VAN)', '5,5-diphenyl hydantoin', '5,5-Diphenylimidazolidin-2,4-dione', '5,5-Diphenyl-imidazolidine-2,4-dione', '5,5-Diphenylhydantoin (IUPAC)', '5,5-Dwufenylohydantoina [Polish]', 'Hydantoin, 5,5-diphenyl-', 'CCRIS 515', 'CHEBI:8107', 'NCI-C55765', '5,5-Diphenylhydantoin (phenytoin)', 'AI3-52498', 'NSC-8722', 'Dilantin (TN)', 'Novophenytoin', 'MFCD00005264', 'MLS000069789', 'Citrulliamon', 'DTXSID8020541', 'Phenitoin', '5,5-diphenyltetrahydro-1H-2,4-imidazoledione', 'Fenidantoin s', 'NSC8722', 'SM-88 COMPONENT PHENYTOIN', '6158TKW0C5', 'Epasmir 5', 'NCGC00021139-03', 'SMR000059026', 'Fenidantoin ""s""', '5,5-DIPHENYLHYDANTOIN-D5 98 ATOM % D', 'DTXCID60541', 'Epasmir ""5""', 'Didan-tdc-250', 'CAS-57-41-0', 'phenytoin (PHN)', 'component of Mebroin', ""fenidantoin ''s''"", ""epasmir ''5''"", 'NSC 8722', 'EINECS 200-328-6', 'UNII-6158TKW0C5', 'SR-01000075211', 'IFLab1_000214', ""Fenidantoin 's'"", 'HSDB 3160', 'Episar (Salt/Mix)', ""Epasmir '5'"", 'Aladdin (Salt/Mix)', 'Alepsin (Salt/Mix)', 'Epsolin (Salt/Mix)', 'Phenytoin (Lepitoin)', 'Tacosal (Salt/Mix)', 'Phenytoin [USAN:USP:INN:BAN:JAN]', 'Antisacer (Salt/Mix)', 'Epdantoin (Salt/Mix)', 'Epileptin (Salt/Mix)', 'Hydantoin,5-diphenyl-', 'Spectrum_001105', 'Fenigramon (Salt/Mix)', 'Citrullamon (Salt/Mix)', 'Opera_ID_394', 'PHENYTOIN [INN]', 'PHENYTOIN [JAN]', '2, 5,5-diphenyl-', 'PHENYTOIN [MI]', 'CHEMBL16', 'PHENYTOIN [HSDB]', 'PHENYTOIN [IARC]', 'PHENYTOIN [USAN]', 'Spectrum2_001281', 'Spectrum3_000890', 'Spectrum4_000984', 'Spectrum5_001369', 'Lopac-D-4007', 'PHENYTOIN [VANDF]', 'Epitope ID:117723', 'PHENYTOIN [MART.]', 'D 4007', 'PHENYTOIN [USP-RS]', 'PHENYTOIN [WHO-DD]', 'PHENYTOIN [WHO-IP]', 'SCHEMBL3440', 'BIDD:PXR0090', 'Lopac0_000329', 'Lopac0_000378', 'Oprea1_373280', 'BSPBio_001437', 'KBioGR_001387', 'KBioSS_001585', 'MLS001074087', 'MLS002454401', 'BIDD:GT0625', 'DivK1c_000507', 'Soluble phenytoin (Salt/Mix)', 'SPBio_001281', 'Phenytoin (JP17/USP/INN)', 'Phenytoin, 1mg/ml in Methanol', 'GTPL2624', 'PHENYTOIN [ORANGE BOOK]', 'PHENYTOIN [EP MONOGRAPH]', 'PHENYTOIN [USP IMPURITY]', 'KBio1_000507', 'KBio2_001585', 'KBio2_004153', 'KBio2_006721', 'KBio3_001780', 'PHENYTOIN [USP MONOGRAPH]', 'WLN: T5MVMV EHJ ER& ER', '5,5-Diphenylhydantoin, >=99%', 'NINDS_000507', 'Phenytoin 1.0 mg/ml in Methanol', 'HMS1412J16', 'HMS1694O05', 'HMS1791H19', 'HMS1989H19', 'HMS2089E11', 'HMS2236J06', 'HMS3261K17', 'HMS3402H19', 'HMS3657O03', 'PHENYTOINUM [WHO-IP LATIN]', 'BCP05960', 'HY-B0448', 'Hydantoin, 5,5-diphenyl- (8CI)', 'Tox21_110861', 'Tox21_202299', 'Tox21_300281', 'Tox21_500378', 'AC-376', 'BDBM50003655', 'BDBM50101816', 's2525', 'AKOS000416887', 'AKOS003245432', 'Tox21_110861_1', 'CCG-104011', 'CCG-221682', 'DB00252', 'LP00378', 'Phenytoin 1000 microg/mL in Methanol', '5,5-di(phenyl)imidazolidine-2,4-dione', 'IDI1_000507', 'IDI1_008433', 'NCGC00015342-01', 'NCGC00015342-02', 'NCGC00015342-03', 'NCGC00015342-04', 'NCGC00015342-05', 'NCGC00015342-06', 'NCGC00015342-07', 'NCGC00015342-08', 'NCGC00015342-09', 'NCGC00015342-10', 'NCGC00015342-11', 'NCGC00015342-12', 'NCGC00021139-01', 'NCGC00021139-02', 'NCGC00021139-04', 'NCGC00021139-05', 'NCGC00021139-06', 'NCGC00021139-07', 'NCGC00021139-08', 'NCGC00021139-09', 'NCGC00021139-10', 'NCGC00021139-11', 'NCGC00091492-01', 'NCGC00091492-02', 'NCGC00091492-03', 'NCGC00091492-04', 'NCGC00091492-05', 'NCGC00093810-01', 'NCGC00093810-02', 'NCGC00254135-01', 'NCGC00259848-01', 'NCGC00261063-01', '5,5-?Diphenyl-?2,4-?imidazolidinedione', '5,5-Diphenyl-1H-imidazolidine-2,4-dione', 'D0894', 'EU-0100378', 'FT-0667653', 'FT-0699999', 'NS00010290', 'SW203757-2', 'EN300-16818', '5,5-diphenylimidazolidine-2,4-dione;Phenytoin', 'C07443', 'D00512', 'E76094', '2,4-Imidazolidinedione, 5,5-diphenyl- (9CI)', 'AB00374253-10', 'AB00374253-11', 'AB00374253_13', 'A831435', 'Q410400', 'SR-01000003141', 'SR-01000003141-8', 'SR-01000075211-2', 'W-105468', 'BRD-K55930204-001-02-7', 'BRD-K55930204-236-11-0', 'Z56786458', 'F0020-1370', 'Phenytoin, European Pharmacopoeia (EP) Reference Standard', 'Phenytoin, United States Pharmacopeia (USP) Reference Standard', 'Phenytoin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Phenytoin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19', 'PHENYTEK', 'Diphenylan sodium', '630-93-3', '2-hydroxy-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one', 'STK058029', 'STK182871', 'STL454130', '5,5-diphenylimidazolidine-2,4-dione.', 'P-235', '5,5-diphenyl-1H-imidazole-2,4(3H,5H)-dione', '4-hydroxy-5,5-diphenyl-1,5-dihydro-2H-imidazol-2-one', 'Phenytoin (sodium)', 'Sodium phenytoin', '5,5-Diphenylhydantoin sodium', 'NSC-757274', 'sodium;4-oxo-5,5-diphenyl-1H-imidazol-2-olate', 'Phenytoin soluble', 'OROS-Phenytoin', 'Prompt; Phenytek', 'Aleviatin (TN)', 'Phenytoinum natricum', 'Phenytoin sodium,prompt', 'Phenytoin sodium (USP)', 'Phenytoin sodium extended', 'Phenytoin sodium,extended', 'Lopac-D-4505', 'Phenytoin sodium (Dilantin)', 'CHEMBL1611', 'Phenytoin sodium for injection', 'PHENYTOIN SODIUM, PROMPT', 'HY-B0448A', 'PHENYTOIN SODIUM, EXTENDED', 'HMS3261A19', 'HMS3651N05', 'HMS3884J06', 'Tox21_500329', 'AC-377', 's2524', 'AKOS025402054', 'CCG-221633', 'CS-4639', 'LP00329', 'Phenytoin sodium for injection (JP17)', 'NCGC00016142-01', 'NCGC00016142-02', 'NCGC00093769-01', 'NCGC00261014-01', 'EU-0100329', 'SW220143-1', 'D 4505', 'D02103', 'EN300-260725', 'AB01274811-01', 'sodium 4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-olate', '5,5-Diphenylhydantoin (sodium salt)', 'phenytoin', 'Phenytoin (sodium)', '630-93-3']"	252.089878	1.66018	missing	mcebio	pluskal_mce_1D3_G17_id
VXYZBLXGCYNIHP-UHFFFAOYSA-N	VXYZBLXGCYNIHP	CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	Arterolane	"['Arterolane', '664338-39-0', 'Arterolane [INN]', 'OZ277', 'OZ 277', 'RBx11160', 'OZ-277', 'RBX-11160', '3N1TN351VB', 'RBx 11160', 'OZ 277;RBx 11160', ""N-(2-amino-2-methylpropyl)-2-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}acetamide"", 'arterolano', 'arterolanum', 'UNII-3N1TN351VB', 'OZ277 cpd', 'ARTEROLANE [WHO-DD]', 'CHEMBL221773', 'CHEMBL404431', 'CHEMBL578577', 'CHEMBL580910', 'SCHEMBL4547841', 'CHEMBL1197433', 'SCHEMBL10307589', 'SCHEMBL11379522', 'SCHEMBL12612733', 'SCHEMBL13951812', 'DTXSID50985095', 'CHEBI:136054', 'VXYZBLXGCYNIHP-BBMJWGJISA-N', 'VXYZBLXGCYNIHP-CAGINOIPSA-N', 'AKOS040741167', 'AT25294', 'NCGC00274173-01', 'HY-10852', 'MS-26573', 'CS-0002648', ""DISPIRO(CYCLOHEXANE-1,3'-(1,2,4)TRIOXOLANE-5',2''-TRICYCLO(3.3.1.13,7)DECANE)-4-ACETAMIDE, N-(2-AMINO-2-METHYLPROPYL)-, CIS-"", ""N-(2-AMINO-2-METHYLPROPYL)-2-((1R,3R,4''S,5R,5'S,7R)-DISPIRO[ADAMANTANE-2,3'-[1,2,4]TRIOXOLANE-5',1''-CYCLOHEXAN]-4''-YL)ACETAMIDE"", ""N-(2-amino-2-methylpropyl)-2-[(1s,4s)-dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decan]-4-yl]acetamide"", 'OZ 277; RBx 11160', 'Arterolane', 'Arterolane', '664338-39-0']"	392.267508	3.247300000000001	positive	mcebio	pluskal_mce_1D3_G17_id
ZDQSOHOQTUFQEM-NURRSENYSA-N	ZDQSOHOQTUFQEM	CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC	CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	ascomycin	['ascomycin', 'Immunomycin', '104987-12-4', 'FK520', 'FR 900520', 'FK 520', 'L-683590', 'AUF4U5NSJK', 'FK-520', 'L 683590', 'CHEMBL8597', 'CHEBI:29582', 'MFCD06198665', 'FR-900520', 'C43H69NO12', '11011-38-4', 'Ascomycin from Streptomyces hygroscopicus var. ascomyceticus', 'Changchuanmycin', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone', 'UNII-AUF4U5NSJK', 'FR 520', 'NSC 106410', 'NSC-106410', 'Ascomycin (FK520)', 'SCHEMBL25512', 'BSPBio_001318', 'L 683,590', 'L-683,590', 'CHEBI:94818', 'DTXSID80894126', 'HMS1361B20', 'HMS1791B20', 'HMS1989B20', 'HMS3402B20', 'Ascomycin (Immunomycin,FK-520)?', 'EX-A1796', 'BDBM50068939', 'FR-520', 'HB0123', 's7411', 'AKOS015916691', 'CCG-270483', 'CS-1516', 'IDI1_033788', 'NCGC00163418-01', 'NCGC00163418-02', '135635-46-0', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-(2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl)-14,16-dimethoxy-4,10,12,18-tetram', 'HY-13557', 'Ascomycin (FK 520, FR 900520, Imm', 'NS00011663', 'Q4803998', 'BRD-K88998544-001-02-4', 'BRD-K99369265-001-01-4', 'TACROLIMUS IMPURITY, ASCOMYCIN- [USP IMPURITY]', 'TACROLIMUS MONOHYDRATE IMPURITY A [EP IMPURITY]', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0?,?]octacos-18-ene-2,3,10,16-tetrone', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-Hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R ,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,1 9,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E )-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetrameth yl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone', '(ascomycin)17-Ethyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone', '(E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone', '(E)-(S)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]oct acos-18-ene-2,3,10,16-tetraone', '(E)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-8-ethyl-3-(2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S-(3R*(E(1S*,3S*,4S*)),4S*,19S*,26aR*))-', '17-Ethyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone', 'Ascomycin(FK 520)', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)tetrone', 'Immunomycin; FR-900520; FK520', 'ascomycin', 'Ascomycin', '104987-12-4']	791.481977	4.472900000000004	both	mcebio	pluskal_mce_1D3_G17_id
WOZSCQDILHKSGG-UHFFFAOYSA-N	WOZSCQDILHKSGG	CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C	CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C	ADEFOVIR DIPIVOXIL	"['ADEFOVIR DIPIVOXIL', '142340-99-6', 'Hepsera', 'Preveon', 'Adefovir pivoxil', 'bis-POM PMEA', 'GS-0840', 'GS 0840', 'GS 840', 'Adefovir di(pivaloyloxymethyl) ester', 'GS-840', 'Adefovir dipivoxil [USAN]', '[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate', '9-(2-((Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)ethyl)adenine', 'DTXSID5046487', 'UNII-U6Q8Z01514', '9-(2-((-Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)ethyl)adenine', 'Adefovir pivoxil (JAN)', '(((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphinylidene)bis(oxymethylene) 2,2-dimethylpropanoate', 'Adefovir dipivoxil (USAN)', 'U6Q8Z01514', 'Propanoic acid, 2,2-dimethyl-, (((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphinylidene)bis(oxymethylene) ester', 'DTXCID3026487', 'CHEBI:31175', 'adefovir depivoxil', 'MFCD00869897', '((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonic acid, diester with hydroxymethyl pivalate', '((((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphoryl)bis(oxy))bis(methylene) bis(2,2-dimethylpropanoate)', 'NCGC00164624-01', 'Adefovirdipivoxl', 'ADEFOVIR PIVOXIL [JAN]', '9-(2[bis(Pivaloyloxymethoxy)phosphorylmethoxy]ethyl)adenine', '9-[2-[Bis(pivaloyloxymethoxy)phosphorylmethoxy]ethyl]adenine', 'ADEFOVIR DIPIVOXIL (MART.)', 'ADEFOVIR DIPIVOXIL [MART.]', 'YouHeDing', 'Adefovir dipivoxyl', '[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}({[(2,2-dimethylpropanoyl)oxy]methoxy})phosphoryl)oxy]methyl 2,2-dimethylpropanoate', 'Bis(pom)PMEA', 'SMR002530072', 'Hepsera (TM)', 'Hepsera (TN)', 'Piv2PMEA', 'CAS-142340-99-6', 'Bis(POM)-PMEA', 'adefovir-dipivoxil', '(((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphoryl)bis(oxymethanediyl) bis(2,2-dimethylpropanoate)', '({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphoryl)bis(oxymethanediyl) bis(2,2-dimethylpropanoate)', '[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid, diester with hydroxymethyl pivalate', 'Adefovir dipivoxil- Bio-X', 'CHEMBL922', 'SCHEMBL29729', 'MLS003915635', 'MLS004774124', 'Bis(pivaloyloxymethyl)-9-(2-phosphonylmethoxyethyl)adenine', 'ADEFOVIR DIPIVOXIL [VANDF]', 'BCPP000434', 'HMS3604F09', 'HMS3655I04', 'ADEFOVIR DIPIVOXIL [WHO-DD]', 'BCP22959', 'HY-B0255', 'Tox21_112243', 'BDBM50248359', 's1718', 'ADEFOVIR DIPIVOXIL [EMA EPAR]', 'Adefovir Dipivoxil (Preveon, Hepsera)', 'AKOS005145737', 'Tox21_112243_1', 'AB07592', 'AC-1693', 'BCP9000232', 'CCG-269700', 'DB00718', 'GS-3604', 'ADEFOVIR DIPIVOXIL [ORANGE BOOK]', 'NCGC00164624-02', 'NCGC00164624-03', 'NCGC00164624-11', '""Adefovir Dipivoxil (Preveon, Hepsera)""', 'BA164139', 'BCP0726000157', 'FT-0631164', 'NS00005343', 'SW219933-1', 'D01655', 'AB01274706-01', 'AB01274706_02', 'A807894', 'ADEFOVIR DI(PIVALOYLOXYMETHYL) ESTER [MI]', 'Adefovir dipivoxil 100 microg/mL in Acetonitrile', 'SR-01000931258', 'Q-101927', 'SR-01000931258-2', 'BRD-K96159438-001-03-0', 'Z1546616202', 'Adefovir dipivoxil, Antibiotic for Culture Media Use Only', 'Bis(2,2-dimethylpropanonyloxymethyl) (2-(6-amino-9H-purin-9-yl)ethoxymethyl)phosphate', '((((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphoryl)-bis(oxy))bis(methylene) bis(2,2-dimethylpropanoate)', '(((2-(6-AMINO-9H-PURIN-9-YL)ETHOXY)METHYL)PHOSPHORYL)BIS(OXY)BIS(METHYLENE) BIS(2,2-DIMETHYLPROPANOATE)', '2,2-dimethylpropanoic acid [2-(6-aminopurin-9-yl)ethoxymethyl-[(2,2-dimethyl-1-oxopropoxy)methoxy]phosphoryl]oxymethyl ester;Adefovir dipivoxyl', 'STL257088', 'BIS(PIVALOYLOXYMETHYL)-9-[2-(PHOSPHONOMETHOXY)ETHYL]ADENINE', '3-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-8,8-dimethyl-3-oxido-7-oxo-2,4,6-trioxa-3?5-phosphanon-1-yl 2,2-dimethylpropanoate', '3-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-8,8-dimethyl-3-oxido-7-oxo-2,4,6-trioxa-3lambda~5~-phosphanon-1-yl 2,2-dimethylpropanoate', 'Adefovir di(pivaloyloxymethyl) ester;Bis(POM)PMEA; GS-0840; Piv2PMEA;9-[2-(Bis[(pivaloyloxy)-methoxy]phosphinylmethoxy)ethyl]adenine', 'ADEFOVIR DIPIVOXIL', 'Adefovir dipivoxil', '142340-99-6']"	501.19885	1.8934699999999995	positive	mcebio	pluskal_mce_1D3_G17_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Citric acid bp', 'Citric acid,hydrous', 'Citric acid, hydrous', 'INS NO.330', 'INS-330', '10402-15-0', 'E-330', 'Citric acid-[13C6]', 'Citric Acid (Anhydrous)', 'citric acid (Fragrance Grade)', 'Citric Acid (Industrial Grade)', 'BBL002530', 'STK286098', '1642-54-2', 'Diethylcarbamazine (citrate)', 'DIETHYLCARBAMAZINE CITRATE', 'Hetrazan', 'Loxuran', 'Dicarocide', 'Caritrol', 'Eosinopin', 'Filazine', 'Franocide', 'Franozan', 'Carbam Palatabs', 'Ditrazin citrate', 'Ethodryl citrate', 'Diro-Form', 'DEC Chewable', 'Dek-Tabs', 'Diethylcarbamazane citrate', 'D.E.C. Sol', 'Diethylcarbamazine dihydrogen citrate', 'Diethylcarbamazine acid citrate', 'Diethylcarbamazine citrate salt', 'Diethylcarbamazine hydrogen citrate', 'Ethylaminoazine citrate', '1-Methyl-4-diethylcarbamoylpiperazine citrate', 'NSC-80513', 'N,N-Diethyl-4-methyl-1-piperazinecarboxamide citrate', '1-Diethylcarbamoyl-4-methylpiperazine dihydrogen citrate', 'MLS000069762', 'MLS001074102', 'OS1Z389K8S', 'N,N-Diethyl-4-methyl-1-piperazinecarboxamide citrate (1:1)', 'DTXSID4045555', 'N,N-Diethyl-4-methyl-1-piperazinecarboxamide dihydrogen citrate', '1-Piperazinecarboxamide, N,N-diethyl-4-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate', 'N,N-Diethyl-4-methylpiperazine-1-carboxamide 2-hydroxypropane-1,2,3-tricarboxylate', 'NCGC00017034-01', 'Dirocide', 'Ditrazine', 'Ditrazinum', 'Filarabits', 'Longicid', 'SMR000058650', 'CAS-1642-54-2', 'Ditrazini citras', 'Carricide citrate', 'Ditrazine citrate', 'N,N-diethyl-4-methylpiperazine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid', '1642-54-1(citrate); 90-89-1(free base)', 'N,N-diethyl-4-methylpiperazine-1-carboxamide citrate', 'DTXCID2025555', 'Diethylcarbamazini citras', 'HSDB 6421', 'SR-01000759234', 'EINECS 216-696-6', 'MFCD00039124', 'NSC 80513', 'UNII-OS1Z389K8S', 'Hetrazan (TN)', 'Prestwick_166', 'Diethylcarbamazine citrate [USP:JAN]', 'N,N-Diethyl-4-methyl-1-piperazine carboxamide citrate', '1-Piperazinecarboxamide, N,N-diethyl-4-methyl-, citrate', 'Opera_ID_558', '1-Piperazinecarboxamide, N,N-diethyl-4-methyl-, citrate (1:1)', 'N,N-Diethyl-4-methyl-1-piperazinecarboxamide dihydrogen citrate (1:1)', 'CHEMBL937', '1-Piperazinecarboxamide, N,N-diethyl-4-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'SCHEMBL37736', 'MLS002207116', 'MLS004773909', 'SPECTRUM1500242', 'CHEBI:4528', 'HMS501L10', 'HMS1568J10', 'HMS1920G06', 'HMS2091M16', 'HMS2095J10', 'HMS2234D17', 'HMS3370G20', 'HMS3712J10', 'Pharmakon1600-01500242', 'Tox21_110748', 'CCG-40067', 'NSC152050', 'NSC756735', 's4564', 'AKOS003390253', 'Tox21_110748_1', 'CS-3871', 'Diethylcarbamazine citrate (JP17/USP)', 'DIETHYLCARBAMAZINE CITRATE [MI]', 'NSC-152050', 'NSC-756735', '2-hydroxypropane-1,2,3-tricarboxylic acid; N,N-diethyl-4-methylpiperazine-1-carboxamide', 'DIETHYLCARBAMAZINE CITRATE [JAN]', 'DIETHYLCARBAMAZINE CITRATE [HSDB]', 'NCGC00017034-02', 'NCGC00017034-03', 'NCGC00090954-07', 'NCGC00094651-01', 'NCGC00094651-02', 'BS-15595', 'DIETHYLCARBAMAZINE CITRATE [MART.]', 'HY-12642', 'DIETHYLCARBAMAZINE CITRATE [USP-RS]', 'DIETHYLCARBAMAZINE CITRATE [WHO-DD]', 'DB-043586', 'D1898', 'FT-0624487', 'C73172', 'D00803', 'DIETHYLCARBAMAZINE CITRATE [GREEN BOOK]', 'DIETHYLCARBAMAZINE CITRATE [ORANGE BOOK]', 'DIETHYLCARBAMAZINE CITRATE [USP IMPURITY]', 'A810546', 'DIETHYLCARBAMAZINE CITRATE [USP MONOGRAPH]', 'WLN: T6N DNTJ AVN2&2 D1 &OV1XQVO&1VO', 'SR-01000759234-2', 'SR-01000759234-4', 'W-107945', 'DIETHYLCARBAMAZINE DIHYDROGEN CITRATE [WHO-IP]', 'Q27285812', 'DIETHYLCARBAMAZINI DIHYDROGENOCITRAS [WHO-IP LATIN]', '1-Piperazinecarboxamide,N-diethyl-4-methyl-, citrate (1:1)', 'Diethylcarbamazine citrate salt, VETRANAL(TM), analytical standard', 'Diethylcarbamazine citrate, British Pharmacopoeia (BP) Reference Standard', 'Diethylcarbamazine citrate, European Pharmacopoeia (EP) Reference Standard', '1-Piperazinecarboxamide,N-diethyl-4-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'Diethylcarbamazine citrate, United States Pharmacopeia (USP) Reference Standard', 'N,N-diethyl-4-methyl-1-piperazinecarboxamide; 2-hydroxypropane-1,2,3-tricarboxylic acid', '16354-46-4', 'citric acid', 'Diethylcarbamazine (citrate)', '1642-54-2']	192.027003	-1.2484999999999995	negative	mcebio	pluskal_mce_1D3_G18_id
CKNAQFVBEHDJQV-UHFFFAOYSA-N	CKNAQFVBEHDJQV	Cc1c(-c2nccnc2)ssc1=S	Cc1c(-c2nccnc2)ssc1=S	Oltipraz	['Oltipraz', '64224-21-1', '4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione', 'RP 35972', 'Oltipraz [INN]', 'Oltiprazum', '4-Methyl-5-pyrazinyl-3H-1,2-dithiole-3-thione', 'CCRIS 4048', 'NSC 347901', 'RP-35,972', 'BRN 0978110', '4-methyl-5-pyrazin-2-yldithiole-3-thione', 'NSC-347901', '5-(2-Pyrazinyl)-4-methyl-1,2-dithiole-3-thione', '4-Methyl-5-(pyrazinyl)-3H-1,2-dithiole-3-thione', '6N510JUL1Y', '3H-1,2-DITHIOLE-3-THIONE, 4-METHYL-5-PYRAZINYL-', 'CHEBI:77319', 'MFCD00868499', 'NSC347901', 'RP 35972;NSC 347901', '4-methyl-5-pyrazin-2-yl-3H-1,2-dithiole-3-thione', 'C8H6N2S3', 'Oltiprazum [INN-Latin]', 'OLT', 'EINECS 264-736-6', 'UNII-6N510JUL1Y', 'Oltipraz?', '4-Methyl-5-(2-pyrazinyl)-1,2-dithiole-3-thione', 'OLTIPRAZ [WHO-DD]', 'MLS006011663', 'SCHEMBL241164', 'CHEMBL178459', 'DTXSID7021079', '3H-1, 4-methyl-5-pyrazinyl-', 'EX-A646', 'CKNAQFVBEHDJQV-UHFFFAOYSA-N', 'HMS2090F09', 'Pharmakon1600-01502317', 'BCP16064', 'BDBM50418081', 'DL-106', 'NSC759840', 'Oltipraz, >=98% (HPLC), powder', 'AKOS015950809', 'AS-7036', 'CCG-213819', 'CS-5412', 'DB12539', 'NSC-759840', 'SB17336', 'NCGC00387263-05', 'AC-36811', 'HY-12519', 'NCI60_003092', 'RP-35972', 'SMR001550500', 'FT-0630745', 'NS00035657', 'S7864', 'H10964', 'AB01275510-01', 'AB01275510_02', 'A867929', 'SR-05000001517', 'Q7088765', 'SR-05000001517-1', '4-methyl-5-(2-pyrazinyl)-3h-1,2-dithiole-3-thione', '4-Methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione;3H-1,2-Dithiole-3-thione,4-methyl-5-(2-pyrazinyl)-', 'DB-054629', 'A13164', 'RP 35972; NSC 347901', 'Oltipraz', 'Oltipraz', '64224-21-1']	225.969311	2.8697800000000013	missing	mcebio	pluskal_mce_1D3_G18_id
GCFBRXLSHGKWDP-XCGNWRKASA-N	GCFBRXLSHGKWDP	CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O	cefoperazone	['cefoperazone', '62893-19-0', 'Cefobid', 'Cefoperazono', 'Cefoperazonum', 'Medocef', 'Cefob', 'Cefoperazone dihydrate', 'Peracef', 'Cefoperazone acid', 'Cefoperazone (Cefobid)', 'CHEBI:3493', 'Cefoperazine', 'Cefoperazone (sodium salt)', 'Cefoperazone (INN)', 'MFCD00865067', '7U75I1278D', '62893-20-3', 'Cefobid (TN)', 'CEFOPERAZONE [INN]', 'Cefoperazonum [INN-Latin]', 'Cefoperazono [INN-Spanish]', '(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinylcarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'Cefozon', '(6R,7R)-7-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefoperazone [INN:BAN]', 'Bioperazone', 'Cefoperazon', 'Myticef', 'Pathozone', 'UNII-7U75I1278D', 'Cefoperazone,(S)', 'EINECS 263-749-4', 'BRN 0603333', 'CP 52640', 'Prestwick0_000327', 'Prestwick1_000327', 'Prestwick2_000327', 'Prestwick3_000327', 'CEFOPERAZONE [MI]', 'CEFOPERAZONE [VANDF]', 'Peracef [veterinary] (TN)', 'SCHEMBL37056', 'BSPBio_000333', 'BIDD:GT0677', 'CEFOPERAZONE [WHO-DD]', 'SPBio_002254', 'BPBio1_000367', 'CHEMBL507674', 'DTXSID2022759', 'GTPL12025', 'HMS2090M09', 'HY-B0210', 'BDBM50390999', 's1611', 'AKOS015895629', 'CCG-270325', 'DB01329', 'NCGC00179599-01', '(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'AS-13298', 'C2768', 'Cefoperazone 1000 microg/mL in Acetonitrile', 'NS00098776', 'SW198793-3', 'C-2485', 'C06883', 'D07645', 'EN300-6733818', 'Cefoperazone, Antibiotic for Culture Media Use Only', 'Q2325775', 'BRD-K02292852-335-03-1', 'Z2242164637', '(6R,7R)-7-((R)-2-(4-ETHYL-2,3-DIOXO-1-PIPERAZINECARBOXAMIDO)-2-(P-HYDROXYPHENYL)ACETAMIDO-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6r,7r)-7-[[(2r)-2-[[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl] amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1h-tetrazol-5-yl) sulfanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((((4-ETHYL-2,3-DIOXO-1-PIPERAZINYL)CARBONYL)AMINO)(4-HYDROXYPHENYL)ACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO, (6R-(6.ALPHA.,7.BETA.(R*)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6-alpha,7-beta(R*)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,(6R,7R)-', '7beta-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-3,4-didehydrocepham-4-carboxylic acid', 'sodium,(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'cefoperazone', 'Cefoperazone', '62893-19-0']	645.142401	-1.737129999999994	both	mcebio	pluskal_mce_1D3_G18_id
KDNSSKPZBDNJDF-UHFFFAOYSA-N	KDNSSKPZBDNJDF	Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1	Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1	Besifovir	['Besifovir', '441785-25-7', '((1-((2-Amino-9H-purin-9-yl)methyl)cyclopropoxy)methyl)phosphonic acid', 'Besifovir [INN]', 'UNII-4PLG22CQUU', '4PLG22CQUU', '[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid', 'LB80331', '(((1-((2-Amino-9H-purin-9-yl)methyl)cyclopropyl)oxy)methyl)phosphonic acid', 'Phosphonic acid, p-(((1-((2-amino-9H-purin-9-yl)methyl)cyclopropyl)oxy)methyl)-', '((1-((2-Amino-9H-purin-9-yl)methyl)cyclopropoxy)-methyl)phosphonic acid', 'Phosphonic acid, [[[1-[(2-amino-9H-purin-9-yl)methyl]cyclopropyl]oxy]methyl]-', 'PHOSPHONIC ACID, [[[1-[(2-AMINO-9H-PURIN-9-YL)METHYL]CYCLOPROPYL]OXY]METHYL]- (9CI)', 'LB 80331', 'BESIFOVIR [WHO-DD]', 'P-[[[1-[(2-AMINO-9H-PURIN-9-YL)METHYL]CYCLOPROPYL]OXY]METHYL]-PHOSPHONIC ACID', 'CHEMBL329091', 'SCHEMBL2908200', 'KDNSSKPZBDNJDF-UHFFFAOYSA-N', 'DTXSID601027760', '(1-((2-amino-9H-purin-9-yl)methyl)cyclopropoxy)methylphosphonic acid', 's6729', 'AKOS015905102', 'AC-36989', 'HY-19447', 'CS-0015550', 'FT-0653031', 'D96121', 'A826506', 'Q27260336', '[1-[(2-aminopurin-9-yl)methyl]cyclopropoxy]methylphosphonic acid', '({1-[(2-amino-9H-purin-9-yl)methyl]cyclopropyl}oxy)methylphosphonic acid', 'p-((1-((2-amino-9h-purin-9-yl)methyl)cyclopropyl)oxymethyl)phosphonic acid', 'Besifovir', 'Besifovir', '441785-25-7']	299.078341	-0.7161300000000006	both	mcebio	pluskal_mce_1D3_G18_id
XDOFWFNMYJRHEW-UHFFFAOYSA-N	XDOFWFNMYJRHEW	O=C(O)CNC(=O)c1cc(O)ccc1	O=C(O)CNC(=O)c1cc(O)ccc1	3-hydroxyhippuric acid	['3-hydroxyhippuric acid', 'm-Hydroxyhippuric acid', '1637-75-8', '(3-Hydroxybenzoylamino)acetic acid', 'Glycine, N-(3-hydroxybenzoyl)-', '2-[(3-hydroxyphenyl)formamido]acetic acid', 'N-m-Hydroxylbenzoylglycine', '3-Hydroxyhippuricacid', '3-Hydroxybenzoylglycine', '17HCX0HNRT', 'CHEMBL447627', 'CHEBI:70824', 'm-Hydroxyhippurate', '3-Hydroxyhippurate', 'UNII-17HCX0HNRT', '3XH', 'm-Hydroxyhippuricacid', '2-[(3-hydroxybenzoyl)amino]acetic acid', '(3-hydroxybenzoyl)glycine', 'N-(3-hydroxybenzoyl)glycine', 'SCHEMBL600772', 'N-(3-Hydroxybenzoyl)-glycine', 'HYDROXYHIPPURIC ACID, M-', 'DTXSID30167650', 'HIPPURIC ACID, M-HYDROXY-', 'XDOFWFNMYJRHEW-UHFFFAOYSA-N', 'HMS3604N06', 'BDBM50265459', 'MFCD09044170', '(3-Hydroxy-benzoylamino)-acetic acid', '[(3-hydroxybenzoyl)amino]acetic acid', 'N-[(3-hydroxyphenyl)carbonyl]glycine', '(3-hydroxy-benzoyl amino)-acetic acid', 'AKOS000128280', 'DB07069', '[(3-hydroxyphenyl)formamido]acetic acid', 'BS-13947', 'DB-228653', 'HY-113085', 'CS-0059522', 'NS00070282', 'EN300-54417', 'J-010089', 'Q27095984', 'Z239129930', 'B2699-167342', '3-hydroxyhippuric acid', '3-Hydroxyhippuric acid', '1637-75-8']	195.053158	-0.3105200000000001	negative	mcebio	pluskal_mce_1D3_G18_id
AJLFOPYRIVGYMJ-INTXDZFKSA-N	AJLFOPYRIVGYMJ	CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21	CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	73573-88-3	['73573-88-3', 'Compactin', 'EC 700-442-0', 'Mevastatin', 'ML-236B', 'Mevastatina', 'Mevastatinum', 'Mevastatine', 'Antibiotic ML 236B', 'Mevastatin [INN]', 'Mevastatinum [INN-Latin]', 'Compactin (penicillium)', 'CS 500', 'Compactin;ML236B', 'ML 236 B', 'CCRIS 4505', 'Mevastatine [INN-French]', 'UNII-1UQM1K0W9X', 'Mevastatina [INN-Spanish]', '1UQM1K0W9X', 'DTXSID4040684', 'CHEBI:34848', 'NSC-759322', 'CHEMBL54440', 'DTXCID2020684', 'CS-500', 'MFCD05662341', 'NSC 759322', '(1S,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-7-methyl-8-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthyl (S)-2-methylbutyrate', '(1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (S)-2-methylbutanoate', '[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate', 'Mevastatine (INN-French)', 'Mevastatinum (INN-Latin)', 'Mevastatina (INN-Spanish)', 'MEVASTATIN (MART.)', 'MEVASTATIN [MART.]', '7-(1,2,6,7,8,8a-Hexahydro-2-methyl-8-(2-methylbutyryloxy)naphthyl)-3-hydroxyheptan-5-olide', 'MEVASTATIN (USP-RS)', 'MEVASTATIN [USP-RS]', '6-demethylmevinolin', '(1S,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl(2S)-2-methylbutanoate', 'Butanoic acid, 2-methyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)-', 'Butanoic acid, 2-methyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, (2S)-', 'Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-7-methyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1-alpha(R*),7-beta,8-beta(2S*,4S*),8a-beta))-', 'L-637312', 'Mevastatin (Compactin)', '(S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate', 'SMR000336944', 'LOVASTATIN IMPURITY A (EP IMPURITY)', 'LOVASTATIN IMPURITY A [EP IMPURITY]', 'kompaktin', 'NSC-281245', 'NCGC00095942-01', '(1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '(+)-Compactin', 'Mevastatin- Bio-X', 'ML236B lactone', 'ML-236B lactone', 'MEVASTATIN [MI]', 'MEVASTATIN [JAN]', 'SCHEMBL1116', 'Lopac0_000754', 'MLS000721804', 'MLS000759452', 'MLS001424284', 'MLS002207227', 'GTPL3031', 'Mevastatin, >=96% (HPLC)', 'CS500', 'HMS2052P07', 'HMS2089D10', 'HMS2232N09', 'HMS3262G10', 'HMS3268A19', 'HMS3412H15', 'HMS3676H15', 'HMS3713B06', 'Compactin, Mevastatinum, Mevastatina', 'Tox21_111540', 'Tox21_500754', 'BDBM50011036', 'NSC779705', 's4223', 'AKOS015994712', 'Mevastatin, >=95% (HPLC), powder', 'CCG-101174', 'CS-1234', 'DB06693', 'KS-1085', 'LP00754', 'NC00424', 'NSC-779705', 'SDCCGSBI-0050732.P002', 'SMP1_000077', 'NCGC00025202-04', 'NCGC00261439-01', 'BM164666', 'HY-17408', 'Mevastatin 100 microg/mL in Acetonitrile', 'CAS-73573-88-3', 'EU-0100754', 'M2275', 'H11997', 'M 2537', 'M02108', 'AB00588266-06', 'AB00588266-08', 'AB00588266_09', 'A837861', 'L637312', 'Q414407', 'SR-01000729493', 'SR-01000729493-4', 'BRD-K94441233-001-03-1', 'BRD-K94441233-001-17-1', '(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '(S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate', '(S)-2-Methyl-butyric acid (1S,7S,8S,8aR)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester', '2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester', '2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester((+)-compactin)', '2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester(compactin)', 'ML236B', 'Compactin; ML236B', '73573-88-3', 'Mevastatin', '73573-88-3']	390.240624	3.949500000000003	positive	mcebio	pluskal_mce_1D3_G18_id
DASYMCLQENWCJG-XUKDPADISA-N	DASYMCLQENWCJG	CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1	Cefetamet pivoxil	['Cefetamet pivoxil', '65243-33-6', 'Cefetamet pivoxyl', 'Globocef', 'Cefyl', 'Cefetamet pivaloyloxymethyl ester', 'F6XA85N260', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-', 'UNII-F6XA85N260', '7-(2 (2-Aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-desacetoxyceph-3-em-4-carboxylic acid pivaloyloxymethyl ester', 'CEFATAMET PIVOXIL', 'NCGC00181788-01', 'SCHEMBL74256', 'CEFATAMET PIVOXIL [MI]', 'CHEMBL4303443', 'DASYMCLQENWCJG-XUKDPADISA-', 'DTXSID40110016', 'CHEBI:135812', 'CEFETAMET PIVOXIL [WHO-DD]', '1705612-82-3', 'HY-B1894', 'Cefditoren impurity 3, Cefetamet Pivoxil', 'Ro-15-8075', '1ST12004', 'CS-0013956', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-METHYL-8-OXO-, (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER, (6R-(6.ALPHA.,7.BETA.(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-', 'InChI=1/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1', '(7R)-7beta-[(2-Aminothiazol-4-yl)(methoxyimino)acetylamino]-3-methylcepham-3-ene-4-carboxylic acid pivaloyloxymethyl ester', '111696-23-2', 'Cefetamet pivoxil (hydrochloride)', 'Cefetamet pivoxil hydrochloride', '2YE9732GFU', '105629-49-0', 'Ro 15-8075', 'Ceftamet Pivoxil', 'Cefetamet pivoxil hydrochloride (JAN)', 'Cefetamet pivoxil hydrochloride [JAN]', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride', 'UNII-2YE9732GFU', 'Cefetametpivoxil', 'Cefyl (TN)', 'CEMT-PI', 'CHEBI:31369', 'HY-B1894A', 'MFCD00864931', 's4865', 'AKOS025311433', 'CCG-269994', 'CS-5197', 'DS-19418', 'CEFETAMET PIVOXIL HYDROCHLORIDE [MI]', 'ST51053008', 'CEFETAMET PIVOXIL HYDROCHLORIDE [MART.]', 'D01629', 'CEFETAMET PIVOXIL HYDROCHLORIDE [WHO-DD]', 'I06-1245', '(6R,7R)-(Pivaloyloxy)methyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride', '(6R,7R)-(Pivaloyloxy)methyl7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatehydrochloride', '(6R,7R)-7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER HYDROCHLORIDE', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (6R-(6-alpha,7-beta(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride,(6R,7R)-', 'Cefetamet pivoxil', 'Cefetamet pivoxil (hydrochloride)', '111696-23-2']	511.11954	0.4043800000000005	positive	mcebio	pluskal_mce_1D3_G18_id
CIKWKGFPFXJVGW-UHFFFAOYSA-N	CIKWKGFPFXJVGW	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	ETHACRIDINE	['ETHACRIDINE', '7-ethoxyacridine-3,9-diamine', '442-16-0', '2-Ethoxy-6,9-diaminoacridine', 'Etakridin', '6,9-Diamino-2-ethoxyacridine', '2,5-Diamino-7-ethoxyacridine', '3,9-Acridinediamine, 7-ethoxy-', 'Ophosept', 'NSC 163296', '7-Ethoxy-3,9-acridinediamine', 'Acrinol (monohydrate)', 'Acridine, 6,9-diamino-2-ethoxy-', 'NSC-163296', 'WIX85M1A6R', 'CHEMBL94007', 'Aethacridinum', 'Ethacridine (INN)', 'Ethacridinum', 'Etacridina', 'Acridine, 6,9-diamino-2-ethoxy- (8CI)', 'ETHACRIDINE [INN]', 'Ethacridine [INN:BAN]', 'Etacridina [INN-Spanish]', 'Ethacridinum [INN-Latin]', 'NCGC00160650-01', 'EINECS 207-130-9', 'UNII-WIX85M1A6R', 'Ophosept (TN)', '3, 7-ethoxy-', 'ETHACRIDINE [MI]', 'Cambridge id 5373030', 'ETHACRIDINE [WHO-DD]', 'SCHEMBL193949', '7-Ethoxy-3,9-diaminoacridine', 'Acridine,9-diamino-2-ethoxy-', 'DTXSID2048402', 'BDBM24709', 'CHEBI:135032', 'CIKWKGFPFXJVGW-UHFFFAOYSA-N', 'MFCD00438481', 'NSC163296', 'AKOS000541897', 'AS-13274', 'SBI-0207078.P001', 'NS00007760', 'D07924', 'AB00277299_02', 'A912814', 'W-106208', 'BRD-K24715592-043-01-4', 'Q27292662', 'Ethodin', '6-amino-2-ethoxy-9-acridinylamine', 'BBL012339', 'STK053900', '6402-23-9', 'Ethacridine (lactate monohydrate)', 'Ethacridine lactate monohydrate', 'Rivanol monohydrate', 'Ethacridine lactate hydrate', 'Acrinol hydrate', 'Acrolactin', 'Acrinol Monohydrate', 'Metifex', 'Rimaon', 'Vucine', '6,9-Diamino-2-ethoxyacridine lactate monohydrate', '7-Ethoxyacridine-3,9-diamine 2-hydroxypropanoate hydrate', 'V5IL571C1T', 'DTXSID0046274', '7-ethoxyacridine-3,9-diamine;2-hydroxypropanoic acid;hydrate', 'DTXCID8026274', 'CAS-6402-23-9', 'ETHACRIDINE LACTATE ANHYDROUS', 'NCGC00096056-02', 'UNII-V5IL571C1T', 'MFCD00149646', 'Antidiar 200 (TN)', 'Acrinol hydrate (JP17)', 'Acrinol Lactate Monohydrate', 'ACRINOL HYDRATE [JAN]', 'Ethacriaine lactate monohydrate', 'Scridine, 6,9-diamino-2-ethoxy-, lactate, hydrate', 'SCHEMBL1649444', 'CHEMBL2355915', 'HMS3652N09', '7-ethoxyacridine-3,9-diamine; 2-hydroxypropanoic acid; hydrate', 'ETHACRIDINE LACTATE [MART.]', 'HY-B0889', 'Tox21_111957', 's4196', '3,9-Acridinediamine, 7-ethoxy-, mono(2-hydroxypropanoate), monohydrate', 'AKOS015902425', 'Tox21_111957_1', 'CCG-268179', 'CS-4352', 'KS-5319', 'AC-31362', 'ETHACRIDINE LACTATE MONOHYDRATE [MI]', 'FT-0625720', 'SW219258-1', 'C76001', 'D01248', 'AB01568268_01', 'ETHACRIDINE LACTATE MONOHYDRATE [WHO-DD]', 'A812816', 'ETHACRIDINE LACTATE MONOHYDRATE [EP IMPURITY]', 'ETHACRIDINE LACTATE MONOHYDRATE [EP MONOGRAPH]', 'Q27291559', '6,9-Diamino-2-ethoxyacridine lactate monohydrate, 95%', '6,9-Diamino-2-ethoxyacridine-DL-lactate monohydrate, 99%', '7-ethoxyacridine-3,9-diamine; 2-oxidanylpropanoic acid; hydrate', 'Ethacridine lactate monohydrate 100 microg/mL in Acetonitrile:Methanol', 'ETHACRIDINE', 'Ethacridine (lactate monohydrate)', '6402-23-9']	253.121512	0.87063	positive	mcebio	pluskal_mce_1D3_G18_id
ZLHZLMOSPGACSZ-NSHDSACASA-N	ZLHZLMOSPGACSZ	O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1	O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1	Pretomanid	['Pretomanid', 'PA-824', '187235-37-6', 'PA824', 'PA 824', '(S)-2-Nitro-6-((4-(trifluoromethoxy)benzyl)oxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine', '(S)-PA 824', 'UNII-2XOI31YC4N', '2XOI31YC4N', 'PA-824(Pretomanid)', 'CHEMBL227875', 'MFCD06809939', 'MMV688755', '(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine', '(6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine', '2-nitro-6-(4-(trifluoromethoxy)benzyloxy)-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazine', '(6S)-2-NITRO-6-{[4-(TRIFLUOROMETHOXY)PHENYL]METHOXY}-5H,6H,7H-IMIDAZO[2,1-B][1,3]OXAZINE', '(3S)-3-(4-TRIFLUOROMETHOXYBENZYLOXY)-6-NITRO-2H-3,4-DIHYDROIMIDAZO(2,1-B)OXAZINE', '(S)-2-NITRO-6-(4-(TRIFLUOROMETHOXY)BENZYLOXY)-6,7-DIHYDRO-5H-IMIDAZO(2,1-B)(1,3)OXAZINE', '5H-Imidazo(2,1-b)(1,3)oxazine, 6,7-dihydro-2-nitro-6-((4-(trifluoromethoxy)phenyl)methoxy)-, (6S)-', 'C14H12F3N3O5', 'Pretomanid [USAN:INN]', 'pretomanidum', 'Pretomanid (TN)', 'PRETOMANID [MI]', 'PRETOMANID [INN]', 'Pretomanid (USAN/INN)', 'PRETOMANID [USAN]', 'PRETOMANID [WHO-DD]', 'MLS006011141', 'SCHEMBL2983011', '(S)-PA 824 (Pretomanid)', 'DTXSID8041163', 'PRETOMANID [ORANGE BOOK]', 'GTPL11172', 'ZLHZLMOSPGACSZ-NSHDSACASA-N', 'EX-A1749', 'BDBM50363237', 'CS1245', 's1162', 'AKOS024464713', 'CCG-268145', 'DB05154', 'DS-7321', 'NCGC00346682-01', 'NCGC00346682-02', 'NCGC00346682-10', 'AC-25501', 'HY-10844', 'SMR004702918', 'NS00069334', 'P2718', 'SW220281-1', 'D10722', 'A855886', 'SR-05000022748', 'Q7118312', 'SR-05000022748-1', 'Z1650127771', '(6S)-2-Nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-                                            5H-imidazo[2,1-b][1,3]oxazine', '{4-[((3S)-6-Nitro(2H,3H,4H-imidazolo[2,1-b]1,3-oxazaperhydroin-3-yloxy))methyl]phenoxy}trifluoromethane', 'Pretomanid;(6S)-6,7-Dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-5H-imidazo[2,1-b][1,3]oxazine', 'PA-824; (S)-PA 824', 'Pretomanid', 'Pretomanid', '187235-37-6']	359.072905	1.30756	both	mcebio	pluskal_mce_1D3_G18_id
FIPWRIJSWJWJAI-UHFFFAOYSA-N	FIPWRIJSWJWJAI	CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2	CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2	PIPERONYL BUTOXIDE	['PIPERONYL BUTOXIDE', '51-03-6', 'Butacide', 'Piperonylbutoxide', 'Butocide', 'Ethanol butoxide', '5-((2-(2-Butoxyethoxy)ethoxy)methyl)-6-propylbenzo[d][1,3]dioxole', 'Pyrenone 606', 'Butyl carbitol 6-propylpiperonyl ether', '6-Propylpiperonyl butyl diethylene glycol ether', 'Butoxide (synergist)', 'NCI-C02813', '2-(2-Butoxyethoxy)ethyl 6-propylpiperonyl ether', 'FMC 5273', 'NIA 5273', '6-(Propylpiperonyl)butylcarbityl ether', 'ENT 14,250', 'Piperonyl butoxide [BAN]', 'NSC 8401', 'Piperonyl butoxide in solvent', '(Butylcarbityl)(6-propylpiperonyl)ether', 'DTXSID1021166', '1,3-Benzodioxole, 5-((2-(2-butoxyethoxy)ethoxy)methyl)-6-propyl-', '1,3-Benzodioxole, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl-', 'NSC-8401', 'ENT-14250', 'LWK91TU9AH', '3,4-Methylenedioxy-6-propylbenzyl n-butyl diethyleneglycol ether', 'Piperonyl butoxide technical', 'alpha-(2-(2-n-Butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene', 'PBO', '3,4-Methylendioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether', '5-[2-(2-Butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole', 'CHEBI:32687', '5-((2-(2-Butoxyethoxy)ethoxy)methyl)-6-propyl-1,3-benzodioxole', '5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole', 'Butylcarbityl (6-propylpiperonyl) ether', 'NCGC00090874-02', 'NCGC00090874-04', '5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole', '(3,4-Methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether', 'Piperonyl butoxide (BAN)', 'Butoxide, Piperonyl', 'DTXCID501166', 'Caswell No. 670', 'Alleviate', '5-(2-(2-Butoxyethoxy)ethoxymethyl)-6-propyl-1,3-benzodioxole', '5-[[2-(2-Butoxyethoxy)ethoxy]methyl]-6-propyl-1,3-benzodioxole', '5-{[(2-{[2-(butyloxy)ethyl]oxy}ethyl)oxy]methyl}-6-propyl-1,3-benzodioxole', 'alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene', 'Piperonyl butoxyde', 'CAS-51-03-6', 'Piperonyl butoxide, technical', 'CCRIS 522', 'HSDB 1755', 'Piperonyl butoxyde [ISO-French]', 'EINECS 200-076-7', 'UNII-LWK91TU9AH', 'EPA Pesticide Chemical Code 067501', 'BRN 0288063', '6-(Propylpiperonyl)-butyl carbityl ether', 'Butyl-carbityl (6-propylpiperonyl) ether', 'Pyrenon', 'AI3-14250', 'Piperonyl butoxide [BSI:ISO]', '.alpha.(2-(2-Butoxyethoxy)ethoxy)-4,5-methylenedioxy-2-propyltoluene', '.alpha.-(2-(2-n-Butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene', '.alpha.-[2-(2-N-Butoxyethoxy)-ethoxy]-4,5-methylenedioxy-2-propyltoluene', '.alpha.[2-(2-Butoxyethoxy)ethoxy]-4,5-methylenedioxy-2-propyltoluene', 'piperonyl-butoxide', 'Rid Mousse (TN)', 'Scourge (Salt/Mix)', 'Para Pio (TN)', '3,4-Methylenedioxy-6-propylbenzyl n-butyldiethyleneglycol ether', '5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxol [German]', '3,4-Methylendioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether [German]', 'alpha-(2-(2-Butoxyethoxy)ethoxy)-4,5-methylenedioxy-2-propyltoluene', '3,4-Methylenedioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether [German]', 'EC 200-076-7', 'Toluene, alpha-(2-(2-butoxyethoxy)ethoxy)-4,5-(methylenedioxy)-2-propyl-', 'SCHEMBL5490', '4-19-00-00779 (Beilstein Handbook Reference)', 'Piperonyl Butoxide (~90%)', '5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxol', 'Anvil 2+2 ULV (Salt/Mix)', 'PIPERONYL BUTOXIDE [MI]', 'CHEMBL1201131', 'PIPERONYL BUTOXIDE [ISO]', 'NSC8401', 'PIPERONYL BUTOXIDE [HSDB]', 'PIPERONYL BUTOXIDE [IARC]', 'PIPERONYL BUTOXIDE [INCI]', 'BDBM181115', 'HMS3264A07', 'PIPERONYL BUTOXIDE [VANDF]', 'US9138393, Piperonyl butoxide', 'US9144538, Piperonyl butoxide', 'Anvil 10+10 ULV (Salt/Mix)', 'PIPERONYL BUTOXIDE [MART.]', '3,4-Methylenedioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether', 'BCP19227', 'FAC 5273', 'HY-B1198', 'PIPERONYL BUTOXIDE [WHO-DD]', 'Tox21_111034', 'Tox21_400086', 'MFCD00005842', 's4831', 'AKOS015951348', 'Toluene,5-(methylenedioxy)-2-propyl-', 'Tox21_111034_1', 'CCG-213921', 'CS-4826', 'DB09350', 'PIPERONYL BUTOXIDE [GREEN BOOK]', '2-(2-butoxyethoxy)-1-[(6-propyl(2H-benzo[d]1,3-dioxolen-5-yl))methoxy]ethane', 'PIPERONYL BUTOXIDE [ORANGE BOOK]', 'NCGC00090874-01', 'NCGC00090874-03', 'NCGC00090874-05', 'NCGC00090874-06', 'Piperonylbutoxide, technical grade, 90%', 'AC-11663', 'AS-10480', 'PIPERONYL BUTOXIDE TECHNICAL [VANDF]', 'Piperonylbutoxide, technical, >=90% (GC)', 'FT-0631218', 'NS00011484', 'P0458', 'WLN: T56 BO DO CHJ G3 H1O2O2O4', 'RID MOUSSE COMPONENT PIPERONYL BUTOXIDE', 'C18880', 'D08383', 'Piperonyl butoxide 10 microg/mL in Cyclohexane', 'S11735', 'AB01563216_01', 'Piperonyl butoxide 10 microg/mL in Acetonitrile', 'EN300-18532245', 'Piperonyl butoxide 100 microg/mL in Acetonitrile', 'PIPERONYL BUTOXIDE COMPONENT OF RID MOUSSE', 'Q420891', 'SR-01000944266', '5-Propyl-4-(2,8-trioxa-dodecyl)-1,3-benzodioxol', 'Piperonylbutoxide, PESTANAL(R), analytical standard', 'Q-201588', 'SR-01000944266-1', '1, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl-', '4,5-Methylenedioxy-2-propylbenzyldiethylene glycol butyl ether', 'NSC 8401; NSC-8401; NSC8401; ENT-14250', 'Piperonylbutoxide, certified reference material, TraceCERT(R)', '(3,4-Methylenedioxy-6-propylbenzyl) (butyl) diethylene glicol ether', '5-([2-(2-Butoxyethoxy)ethoxy]methyl)-6-propyl-1,3-benzodioxole #', '5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-dioxaindane', 'Piperonylbutoxide, British Pharmacopoeia (BP) Reference Standard', '1,3-BENZODIOXOLE, 5-((2-(2-BUTOXYETHOXY)ETHOXY)METHYL)-6-PROPYL', '5((2-(2-BUTOXYETHOXY)ETHOXY)METHYL)-6-PROPYL-1,3-BENZODIOXOLE', 'Toluene, .alpha.-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyl-', 'Piperonyl Butoxide (Pbo)', 'DB-051886', '2-(2-Butoxyethoxy)ethyl (6-propylpiperonyl) ether, 4,5-Methylenedioxy-2-propylbenzyldiethyleneglycol butyl ether', 'PIPERONYL BUTOXIDE', 'Piperonyl butoxide', '51-03-6']	338.209324	2.683460000000001	positive	mcebio	pluskal_mce_1D3_G18_id
NEUSVAOJNUQRTM-UHFFFAOYSA-N	NEUSVAOJNUQRTM	CCCCCCCCCCCCCCCC[n+]1ccccc1	CCCCCCCCCCCCCCCC[n+]1ccccc1	CETYLPYRIDINIUM	['CETYLPYRIDINIUM', 'Cetylpyridinum', '7773-52-6', '1-hexadecylpyridinium', '1-hexadecylpyridin-1-ium', 'Hexadecylpyridinium', 'N-Hexadecylpyridinium', 'Ceepryn', 'Pyridinium, 1-hexadecyl-', 'UNII-CUB7JI0JV3', '5-20-05-00233 (Beilstein Handbook Reference)', 'CUB7JI0JV3', 'BRN 1431415', 'CHEBI:32914', 'CETYLPYRIDINIUM ION', 'CETYLPYRIDINIUM CATION', 'PYRIDINIUM, 1-HEXADECYL', 'Cetylpyridium', 'MLS002695907', 'SMR001398783', '1-Hexadecyl-pyridinium', 'Cetylpyridinium (DCF)', 'Spectrum_000116', 'starbld0000860', 'Spectrum2_000460', 'Spectrum3_000335', 'Spectrum4_000272', 'Spectrum5_000675', 'cid_8816', 'BSPBio_001969', 'KBioGR_000764', 'KBioSS_000556', '1-cetylpyridin-1-ium;bromide', 'DivK1c_000346', 'SCHEMBL122873', 'SPBio_000540', 'CETYLPYRIDINIUM [VANDF]', 'CHEMBL305906', 'CETYLPYRIDINIUM [WHO-DD]', 'DTXSID8047979', 'BDBM80992', 'KBio1_000346', 'KBio2_000556', 'KBio2_003124', 'KBio2_005692', 'KBio3_001189', 'NEUSVAOJNUQRTM-UHFFFAOYSA-', 'NEUSVAOJNUQRTM-UHFFFAOYSA-N', 'NINDS_000346', 'AKOS005410694', 'DB11073', 'IDI1_000346', 'QTL1_000018', 'NCGC00091023-02', 'NCGC00091023-03', 'NCGC00091023-04', 'NCGC00091023-05', 'SBI-0051276.P003', 'NS00006048', 'D07666', 'AB00053792_07', 'AB00053792_08', 'BRD-K87700323-003-03-6', 'Q27115152', 'InChI=1/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1', '1-cetylpyridinium', 'STK177346', '6004-24-6', 'Cetylpyridinium (chloride monohydrate)', 'Cetylpyridinium chloride monohydrate', '1-hexadecylpyridin-1-ium chloride hydrate', '1-Hexadecylpyridinium chloride monohydrate', 'Cepacol', 'Hexadecylpyridinium chloride monohydrate', 'PYRIDINIUM, 1-HEXADECYL-, CHLORIDE, MONOHYDRATE', '1-hexadecylpyridin-1-ium;chloride;hydrate', '1-cetylpyridinium chloride monohydrate', 'D9OM4SK49P', 'CHEBI:3566', 'NB-002', 'NSC-756673', 'Cetylpyridinium chloride hydrate (JAN)', 'CETYLPYRIDINIUM CHLORIDE HYDRATE [JAN]', 'MFCD00149977', 'C21H40ClNO', 'UNII-D9OM4SK49P', 'Sprol (TN)', 'Cetylpyridinum chloride', 'Cetylpyridinium chloride [USP:INN:BAN:JAN]', 'SCHEMBL93923', 'MLS002207106', 'Cetylpyridinium chloride (USP)', 'Cetylpyridinium chloride hydrate', 'CHEMBL2003538', 'DTXSID20975463', 'AMY18060', 'BCP30488', 'HY-B1289', 'CETYLPYRIDINIUM CHLORIDE [II]', '1-hexadecylpyridinium chloride hydrate', 'AKOS015892130', 'AKOS026749972', 'CETYLPYRIDINIUM CHLORIDE [INCI]', 'CS-4814', 'NSC 756673', 'CETYLPYRIDINIUM CHLORIDE [MART.]', 'CETYLPYRIDINIUM CHLORIDE [VANDF]', 'CETYLPYRIDINIUM CHLORIDE [USP-RS]', '1-hexadecylpyridin-1-ium hydrate chloride', 'BS-42229', 'SMR001306716', '1-Hexadecyl-1-pyridinium Chloride Hydrate', 'DB-050356', '(1-Hexadecyl)pyridinium chloride monohydrate', 'FT-0623577', '1-hexadecylpyridinium chloride--water (1/1)', 'CETYLPYRIDINIUM CHLORIDE [EP MONOGRAPH]', 'CETYLPYRIDINIUM CHLORIDE [USP MONOGRAPH]', 'D01062', 'D88568', 'CETYLPYRIDINIUM CHLORIDE MONOHYDRATE [MI]', 'EN300-1698717', '(1-Hexadecyl)pyridinium chloride monohydrate, 98%', '1-Hexadecylpyridin-1-ium chloride--water (1/1/1)', 'CETYLPYRIDINIUM CHLORIDE MONOHYDRATE [WHO-DD]', 'Q27106134', 'CETYLPYRIDINIUM CHLORIDE MONOHYDRATE [EP IMPURITY]', '1-hexadecylpyridin-1-ium chloride hydrate pound>>Hexadecylpyridinium chloride monohydrate', 'CETYLPYRIDINIUM', 'Cetylpyridinium (chloride monohydrate)', '6004-24-6']	304.299877	6.455400000000006	positive	mcebio	pluskal_mce_1D3_G19_id
JFIOVJDNOJYLKP-UHFFFAOYSA-N	JFIOVJDNOJYLKP	Oc1c(Sc2c(O)c(Cl)cc(Cl)c2)cc(Cl)cc1Cl	Oc1c(Sc2c(O)c(Cl)cc(Cl)c2)cc(Cl)cc1Cl	bithionol	"['bithionol', '97-18-7', 'Bithin', ""2,2'-Thiobis(4,6-dichlorophenol)"", 'Lorothidol', 'Actamer', 'Bithionol sulfide', 'Bithionolate', 'Bidiphen', 'Bisoxyphen', 'Bitionol', 'Lorothiodol', 'Bitin', 'Neopellis', 'Nobacter', 'Vancide BL', 'Usaf B-22', 'Bithional', '2-Hydroxy-3,5-dichlorophenyl sulfide', 'Bis(2-hydroxy-3,5-dichlorophenyl) sulfide', 'TKhsd', 'Bis(3,5-dichloro-2-hydroxyphenyl) sulfide', ""2,2'-sulfanediylbis(4,6-dichlorophenol)"", 'XEROSIN', 'XL 7', '2-Hydroxy-3,5-dichlorophenyl sulphide', ""2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide"", ""6,6'-thiobis(2,4-dichlorophenol)"", 'Prevenol', 'CP 3438', 'D 26', 'NCI-C60628', '2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol', 'NSC 47129', ""2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenylsulfide"", 'NSC-47129', ""Phenol, 2,2'-thiobis(4,6-dichloro-"", ""Phenol, 2,2'-thiobis[4,6-dichloro-"", 'AMT77LS62O', 'MLS000028403', 'CHEBI:3131', 'XL-7', '1394-04-3', 'DTXSID9021342', ""2,2'-Thiobis[4,6-dichlorophenol]"", 'MFCD00055727', 'NCGC00018163-06', 'Bithionolum', 'SMR000058374', '2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol', 'Caswell No. 852', 'Bitionol [INN-Spanish]', 'Bithionolum [INN-Latin]', 'DTXCID701342', ""Phenol,2'-thiobis[4,6-dichloro-"", 'WLN: QR BG DG FSR BQ CG EG', ""2,3',5,5'-tetrachlorodiphenyl sulfide"", 'CAS-97-18-7', 'CCRIS 2043', 'HSDB 6380', 'EINECS 202-565-0', 'UNII-AMT77LS62O', 'EPA Pesticide Chemical Code 064201', 'BRN 2003535', 'AI3-50518', 'Bithionol [INN:BAN:JAN:NF]', 'B1T', 'Bithin (TN)', ""2,2'-Thio-bis(4,6-dichlorophenol)"", 'Spectrum_000088', 'Bithionol (JAN/INN)', 'BITHIONOL [INN]', 'BITHIONOL [JAN]', 'BITHIONOL [MI]', 'BITHIONOL [HSDB]', 'Spectrum2_000113', 'Spectrum3_000319', 'Spectrum4_000257', 'Spectrum5_000922', 'BITHIONOL [MART.]', 'BITHIONOL [WHO-DD]', 'cid_2406', 'Oprea1_473080', 'REGID_for_CID_2406', 'SCHEMBL64385', 'BSPBio_001918', 'KBioGR_000694', 'KBioSS_000508', 'DivK1c_000639', 'SPBio_000126', 'CHEMBL290106', 'GTPL2338', 'Bithionol, >=98% (HPLC)', 'BDBM36880', 'HMS501P21', 'JFIOVJDNOJYLKP-UHFFFAOYSA-', 'KBio1_000639', 'KBio2_000508', 'KBio2_003076', 'KBio2_005644', 'KBio3_001418', 'NSC9872', 'NINDS_000639', 'KUC106451N', '2,6-Difluoropyridine-4-boronicacid', 'NSC-9872', 'NSC47129', 'Tox21_110832', 'Tox21_200384', 'Tox21_302919', 's4552', 'STL257451', 'AKOS015856712', 'Tox21_110832_1', 'CCG-268103', 'CS-3874', 'DB04813', 'KSC-19-055', 'IDI1_000639', 'QTL1_000014', 'NCGC00018163-01', 'NCGC00018163-02', 'NCGC00018163-03', 'NCGC00018163-04', 'NCGC00018163-05', 'NCGC00018163-07', 'NCGC00018163-08', 'NCGC00018163-09', 'NCGC00018163-10', 'NCGC00021272-04', 'NCGC00021272-05', 'NCGC00021272-06', 'NCGC00256573-01', 'NCGC00257938-01', 'BS-18280', 'HY-17592', 'Inh 2 [PMID: 32284327]', 'SBI-0051298.P003', 'NS00011716', 'T0865', 'Bithionol, VETRANAL(TM), analytical standard', 'C07967', 'C77336', 'D00802', 'EN300-18531364', 'Q-200730', 'Q4918862', 'BRD-K39120595-304-03-9', '2,4-dichloro-6-[(3,5-dichloro-2-hydroxy-phenyl)thio]phenol', '2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)sulfanyl]phenol', '2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)thio]phenol', '2-[3,5-bis(chloranyl)-2-oxidanyl-phenyl]sulfanyl-4,6-bis(chloranyl)phenol', 'InChI=1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H', 'FT-0707601', 'A14941', 'BIS(2-HYDROXY-3,5-DICHLOROPHENYL)SULFIDE', 'bithionol', 'Bithionol', '97-18-7']"	353.884261	4.7217600000000015	negative	mcebio	pluskal_mce_1D3_G19_id
RAGOYPUPXAKGKH-XAKZXMRKSA-N	RAGOYPUPXAKGKH	CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(F)cc(F)cc6)C5)cc4)CC3)cc2)c1=O	CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6c(F)cc(F)cc6)C5)cc4)CC3)cc2)c1=O	Posaconazole	['Posaconazole', '171228-49-2', 'Noxafil', 'Sch 56592', 'SCH-56592', 'Posaconazole SP', 'SCH56592', 'Schering 56592', '(-)-POSACONAZOLE', 'UNII-6TK1G07BHZ', '4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one', '6TK1G07BHZ', '4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-5-(2,4-DIFLUOROPHENYL)TETRAHYDROFURAN-3-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)PHENYL)-1-((2S,3S)-2-HYDROXYPENTAN-3-YL)-1H-1,2,4-TRIAZOL-5(4H)-ONE', 'DTXSID6049066', 'CHEBI:64355', 'HSDB 7421', 'CHEMBL1397', 'DTXCID401474254', 'MMV688774', 'POSACONAZOLE (MART.)', 'POSACONAZOLE [MART.]', '177571-33-4', '4-(p-(4-(p-(((3R,5R)-5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furyl)methoxy)phenyl)-1-piperazinyl)phenyl)-1-((1S,2S)-1-ethyl-2-hydroxypropyl)-delta(sup 2)-1,2,4-triazolin-5-one', 'posaconazol', '2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol', '3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-((5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl)methoxy)phenyl)-1-piperazinyl)phenyl)-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-, (3R-(3alpha(1S*,2S*),5alpha))-', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)- 4-((4-(4-(4-(1-((1S,2S)-1-ety', 'POS', 'CAS-171228-49-2', 'C37H42F2N8O4', 'pasaconazole', 'posaconazolum', 'Posaconazole [USAN:INN:BAN]', 'NCGC00185736-01', '3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl]methoxy]phenyl]-1-piperazinyl]phenyl]-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-, [3R-[3alpha(1S*,2S*),5alpha]]-', '4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(1S,2S)-1-ethyl-2-hydroxy-propyl]-1,2,4-triazol-3-one', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-; Noxafil; Posaconazole; Sch 56592', 'Noxafil (TN)', 'Posaconazole- Bio-X', 'Posaconazole - Form I', 'Posaconazole - Form III', 'POSACONAZOLE [MI]', 'POSACONAZOLE [INN]', 'POSACONAZOLE [JAN]', 'POSACONAZOLE [HSDB]', 'POSACONAZOLE [USAN]', 'Posaconazole Delayed-Release', 'NOXAFIL POWDERMIX KIT', 'POSACONAZOLE [VANDF]', '(3R-cis)-4-', 'POSACONAZOLE [WHO-DD]', 'SCHEMBL991747', 'Posaconazole (JAN/USAN/INN)', 'POSACONAZOLE [EMA EPAR]', 'GTPL11428', 'J02AC04', 'POSACONAZOLE [GREEN BOOK]', 'RAGOYPUPXAKGKH-XAKZXMRKSA-N', 'POSACONAZOLE [ORANGE BOOK]', 'AMY30591', 'BCP01102', 'Tox21_113620', 'BDBM50181473', 'MFCD00941162', 's1257', 'AKOS005145917', 'Tox21_113620_1', 'AC-1350', 'CCG-270387', 'CS-0998', 'DB01263', 'KS-1413', 'NCGC00274060-01', 'NCGC00274060-02', 'NCGC00274060-07', 'BP163592', 'BP163593', 'BP164281', 'HY-17373', 'Posaconazole in combination with MGCD290', '1ST156847', 'NS00002082', 'P2477', 'SW219391-1', 'D02555', 'P-7020', 'AB01274762-01', 'AB01274762_02', 'Posaconazole, VETRANAL(TM), analytical standard', 'EN300-19769273', 'Q906453', 'Posaconazole, Antibiotic for Culture Media Use Only', '2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-', '1-((1S,2S)-1-Ethyl-2-hydroxypropyl)-4-{4-[4-(4-{[(5S,3R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazolylmethyl)oxolan-3-yl]methoxy}phenyl)piperazinyl]phenyl}-1,2,4-triazolin-5-one', '2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol', '2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol', '4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one', '4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-5-(2,4-DIFLUOROPHENYL)TETRAHYDROFURAN-3-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)PHENYL)-2-((2S,3S)-2-HYDROXYPENTAN-3-YL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE', '4-(4-(4-(4-(((3R,5R)-5-(2,4-Difluorophenyl)-5-((1H-1,2,4-triazol-1-yl)methyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one', '4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one', '4-[4-(4-{4-[(R)-5-(2,4-difluoro-phenyl)-5-(4,5-dihydro-[1,2,4]triazol-1-ylmethyl)-tetrahydro-furan-3-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-((1S,2S)-1-ethyl-2-hydroxy-propyl)-2,4-dihydro-[1,2,4]triazol-3-one', '4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-((4-(4-(4-(1-((1S,2S)-1-etyl-2-hydroxypropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl)phenyl)-1-piperazinyl)phenoxy)methyl)-1-(1H-1,2,4-triazol-1-yl)-', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-( 1H-1,2,4-triazol-1-yl)-?', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-', '4-(4-(4-(4-(((3R,5R)-5-(3,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-1-((2S,3S)-2-hydroxypentan-3-yl)-1H-1,2,4-triazol-5(4H)-one', 'PCZ', 'Posaconazole', 'Posaconazole', '171228-49-2']	700.329708	4.004740000000003	positive	mcebio	pluskal_mce_1D3_G19_id
NHZLNPMOSADWGC-UHFFFAOYSA-N	NHZLNPMOSADWGC	Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1	Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1	sulfaquinoxaline	"['sulfaquinoxaline', '59-40-5', 'Sulfabenzpyrazine', 'Sulphaquinoxaline', 'Sulfaline', 'Avicocid', 'Sulquin', 'Ursokoxaline', 'Italquina', 'Kokozigal', 'Sulfacox', 'Sulfachinoxalin', 'Sulfa-Q 20', '2-Sulfanilamidobenzopyrazine', 'Sulfaquinoxalina', 'Sulfaquinoxalinum', '2-Sulfanilamidoquinoxaline', '2-(p-Sulfanilamido)quinoxaline', 'Compound 3-120', 'Anti-K', 'Sulfaquinoxalin', '4-Amino-N-(quinoxalin-2-yl)benzenesulfonamide', 'N-(2-Quinoxalinyl)sulfanilamide', ""N'-2-Quinoxalylsulfanilamide"", '2-p-Aminobenzenesulfonamidoquinoxaline', 'Caswell No. 721', 'N1-(2-Quinoxalinyl)sulfanilamide', 'SQ 40', 'Benzenesulfonamide, 4-amino-N-2-quinoxalinyl-', 'Sul-q-nox', '2-p-Aminobenzenesulphonamidoquinoxaline', '4-Amino-N-2-quinoxalinylbenzenesulfonamide', 'AI3-17254', '4-amino-N-quinoxalin-2-ylbenzenesulfonamide', 'NSC 41805', 'NSC-41805', 'N(sup 1)-2-Quinoxalinylsulfanilamide', 'N-(2-Quinoxalinyl)sulfanilide', 'Sulfaquinoxaline-13C6', 'HSDB 7440', 'N(sup 1)-(2-Quinoxalinyl)sulfanilamide', 'Sulfanilamide, N1-2-quinoxalinyl-', 'NSC41805', 'EINECS 200-423-2', 'SQX', 'UNII-WNW8115TM9', 'EPA Pesticide Chemical Code 077901', 'Sulfaquinoxalinum [INN-Latin]', 'BRN 0290026', 'WNW8115TM9', 'Sulfaquinoxalina [INN-Spanish]', 'DTXSID8042424', '4-amino-N-(2-quinoxalinyl)benzenesulfonamide', 'Sulfaquinoxaline (USP/INN)', 'Sulfanilamide, N(sup 1)-2-quinoxalinyl-', 'MLS000737045', '4-AMINO-N-(QUINOXALIN-2-YL)BENZENE-1-SULFONAMIDE', ""N'-(2-Quinoxalyl)sulfanilamide"", 'DTXCID6022424', 'N1-2-Quinoxalinyl, sulfanilamide', 'Sulfaquinoxaline [USP:INN:BAN]', '5-25-11-00125 (Beilstein Handbook Reference)', 'MFCD00055406', 'N(sup1)-Quinoxalin-2-ylsulfanilamide', 'N(sup1)-(2-Quinoxalinyl)sulfanilamide', '2-(p-Aminobenzene)sulfonamidoquinoxaline', 'Sulfaquinoxalinum (INN-Latin)', 'Sulfaquinoxalina (INN-Spanish)', 'SULFAQUINOXALINE (MART.)', 'SULFAQUINOXALINE [MART.]', '4-amino-N-quinoxalin-2-yl-benzenesulfonamide', 'Sulfaquinoxaline (USP:INN:BAN)', 'Aviochina', 'Sulfaquinoxaline, analytical standard', 'SULFAQUINOXALINE (USP IMPURITY)', 'SULFAQUINOXALINE [USP IMPURITY]', 'CAS-59-40-5', 'SULFAQUINOXALINE (USP MONOGRAPH)', 'SULFAQUINOXALINE [USP MONOGRAPH]', 'SMR000394001', 'Sulfaquinoxaline [USAN:INN:BAN]', 'Embazin', 'Nococcin', 'Quinoxipra C', 'Kokozigal S', 'Sulfa-Q', 'Spectrum_001410', '4-Amino-n-2-quinoxalinyl-benzenesulfonamide', 'Prestwick0_000731', 'Prestwick1_000731', 'Prestwick2_000731', 'Prestwick3_000731', 'Spectrum2_000986', 'Spectrum3_001455', 'Spectrum4_000423', 'Spectrum5_000983', '25 % S.Q. Soluble', 'S. Q. 40 Per cent', 'NCIStruc1_000587', 'NCIStruc2_000454', 'Oprea1_705564', 'SCHEMBL93789', 'Sulfaquinoxaline, BAN, INN', 'BSPBio_000682', 'BSPBio_002949', 'KBioGR_000746', 'KBioSS_001890', 'SULFAQUINOXALINE [MI]', 'MLS001176103', 'S. Q. ""40 per cent""', ""S. Q. '40 per cent'"", 'BIDD:GT0642', 'DivK1c_000035', 'SULFAQUINOXALINE [INN]', 'SPBio_001051', 'SPBio_002621', 'SULFAQUINOXALINE [HSDB]', 'BPBio1_000752', 'CHEMBL1437847', 'N1-2-quinoxalinyl-Sulfanilamide', 'SCHEMBL21295162', 'CHEBI:94719', 'KBio1_000035', 'KBio2_001890', 'KBio2_004458', 'KBio2_007026', 'KBio3_002449', 'NINDS_000035', 'HMS2744N03', 'N(1)-(2-quinoxalyl)sulfanilamide', 'Sulfaquinoxaline (4-amino- N-2-quinoxalinylbenzenesulfonamide)', 'HY-B1282', 'NCI41805', 'STR08438', 'WLN: T66 BN ENJ CMSWR DZ', 'N(1)-(2-quinoxalinyl)sulfanilamide', 'Tox21_110027', 'Tox21_300894', 'CCG-38184', 'NCGC00013489', 'SULFAQUINOXALINE [GREEN BOOK]', 'N(Sup1)-2-quinoxalinyl-Sulfanilamide', 'AKOS001053134', 'AKOS024418782', 'Tox21_110027_1', 'DB11464', 'N(Sup 1)-2-quinoxalinyl-Sulfanilamide', 'IDI1_000035', 'SMP2_000015', 'USEPA/OPP Pesticide Code: 077901', 'NCGC00013489-01', 'NCGC00013489-02', 'NCGC00013489-03', 'NCGC00096603-01', 'NCGC00178376-05', 'NCGC00254798-01', 'Sulfanilamide, N(sup1)-2-quinoxalinyl-', 'AC-18848', 'NCI60_003947', 'S.Q. 40%', 'SY317366', 'Sulfanilamide, N1-2-quinoxalinyl- (8CI)', 'DB-053379', 'CS-0013058', 'NS00004768', 'EN300-24981', 'D05952', 'H11037', '4-Amino-N-2-quinoxalinylbenzenesulfonamide, 9CI', 'Sulfaquinoxaline 1000 microg/mL in Acetonitrile', 'A928697', 'SR-01000768431', 'Q1019320', 'SR-01000768431-3', 'Sulfaquinoxaline, PESTANAL(R), analytical standard', 'W-105325', 'BRD-K71133585-236-05-2', 'BRD-K71133585-236-08-6', 'Z56922081', 'Sulfaquinoxaline, United States Pharmacopeia (USP) Reference Standard', 'ALBB-033368', 'FT-0631264', '967-80-6', 'Sulfaquinoxaline (sodium salt)', 'SULFAQUINOXALINE SODIUM', 'Sulfaquinoxaline sodium salt', 'SQ-Na', 'sodium;(4-aminophenyl)sulfonyl-quinoxalin-2-ylazanide', 'sodium (4-aminophenyl)sulfonyl-quinoxalin-2-yl-azanide', ""N'1-Quinoxalin-2-ylsulphanilamide sodium salt"", '21223EPJ40', 'Benzenesulfonamide, 4-amino-N-2-quinoxalinyl-, monosodium salt', 'Sulfquinoxaline sodium', 'sodium sulfaquinoxaline', 'SR-05000001773', 'UNII-21223EPJ40', 'EINECS 213-526-2', 'Sulfaquinoxalinesodium', 'Sulphaquinoxaline Sodium', ""N'1-Quinoxalin-2-ylsulphanilamide, sodium salt"", 'MLS002153979', 'SPECTRUM1501145', 'CHEMBL1527324', 'HMS500B17', 'HY-B1282A', 'DTXSID30914383', 'HMS1570C04', 'HMS2092H03', 'HMS2097C04', 'HMS2230E09', 'HMS3369G20', 'HMS3714C04', 'CCG-40204', 'MFCD00799608', 's5031', 'AKOS024255725', 'AKOS024374990', 'CCG-267727', 'CS-8211', 'KS-5332', 'NCGC00017031-01', 'NCGC00017031-02', 'NCGC00017031-03', 'NCGC00094910-01', 'NCGC00094910-02', 'Sulfaquinoxaline sodium salt, >=92.5%', 'CAS-967-80-6', 'SMR001233316', 'DB-057646', 'SULFAQUINOXALINE SODIUM [GREEN BOOK]', 'FT-0633200', 'EN300-18750', 'D70851', 'A832301', 'Q-201764', 'SR-05000001773-1', 'SR-05000001773-3', 'N1-(QUINOXALIN-2-YL)SULPHANILAMIDE SODIUM SALT', 'Q27253507', 'sodium (4-aminophenyl)sulfonyl-(2-quinoxalinyl)azanide', 'sodium (4-aminophenylsulfonyl)(quinoxalin-2-yl)amide', 'sodium 4-{[(quinoxalin-2-yl)azanidyl]sulfonyl}aniline', 'Sulfaquinoxaline sodium 100 microg/mL in Acetonitrile', 'Sodium ((4-aminophenyl)sulfonyl)(quinoxalin-2-yl)amide', 'Sodium (4-aminobenzene-1-sulfonyl)(quinoxalin-2-yl)azanide', 'Sulfaquinoxaline sodium, Antibiotic for Culture Media Use Only', 'sulfaquinoxaline', 'Sulfaquinoxaline (sodium salt)', '967-80-6']"	300.068097	0.7151499999999995	both	mcebio	pluskal_mce_1D3_G19_id
DNTGGZPQPQTDQF-XBXARRHUSA-N	DNTGGZPQPQTDQF	CC=CC(=O)N(CC)c1ccccc1C	C/C=C/C(=O)N(CC)c1ccccc1C	crotamiton	['crotamiton', '483-63-6', 'N-Ethyl-o-crotonotoluidide', 'trans-Crotamiton', 'Crotamitone', 'Eurax', '124236-29-9', 'Crotalgin', 'Veteusan', 'Crotamitex', 'Eurasil', 'Euraxil', 'Crotamitonum', 'Crotonyl-N-ethyl-o-toluidine', 'Crotamiton, (E)-', '2-Butenamide, N-ethyl-N-(2-methylphenyl)-', '(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide', 'Crotan', '(E)-N-Ethyl-N-(o-tolyl)but-2-enamide', 'o-CROTONOTOLUIDIDE, N-ETHYL-', '(2E)-N-ethyl-N-(2-methylphenyl)but-2-enamide', '2-Butenamide, N-ethyl-N-(2-methylphenyl)-, (2E)-', '2EEH27851Y', 'N-ethyl-N-(o-tolyl)but-2-enamide', '2-Butenamide, N-ethyl-N-(2-methylphenyl)-, (E)-', 'MFCD00026989', 'NSC-758951', 'N-ethyl-N-(2-methylphenyl)but-2-enamide', 'Caswell No. 431B', 'Bestloid', 'Crotamitonum [INN-Latin]', 'SMR000059145', 'N-ethylcrotono-o-toluidide', 'D6S4O4XD0H', 'SR-01000759366', 'EINECS 207-596-3', 'UNII-D6S4O4XD0H', 'DTXCID4020664', 'EPA Pesticide Chemical Code 055701', 'BRN 3275497', 'N-Ethyl-N-(2-methylphenyl)-2-butenamide', 'UNII-2EEH27851Y', 'AI3-17732', 'N-Crotonyl-N-ethyl-o-toluidine', '(E)-crotamiton', 'Crotamiton [USP:INN:BAN:JAN]', 'NCGC00016462-01', 'CAS-483-63-6', 'Eurax (TN)', '97%,predominantly trans', 'Prestwick2_000951', 'Prestwick3_000951', 'N-Ethyl-o-crotonotoluidine', 'G 7857', 'SCHEMBL32934', 'BSPBio_000942', 'BSPBio_002722', 'Crotamiton (JAN/USP/INN)', '3-12-00-01856 (Beilstein Handbook Reference)', 'MLS000759489', 'MLS001424003', 'MLS002222307', 'MLS002695895', 'N-Ethyl-ortho-crotonotoluidide', 'SPECTRUM1505271', 'BPBio1_001038', 'component of Eurax (Salt/Mix)', 'CHEMBL1200709', 'GTPL11165', 'N-Ethyl-o-crotonotoluidide, 97%', 'DTXSID101256463', 'HMS1570P04', 'HMS1922P21', 'HMS2051E10', 'HMS2090A10', 'HMS2093O12', 'HMS2097P04', 'HMS2234E16', 'HMS3714P04', 'Pharmakon1600-01505271', 'BCP13315', 'HY-B1177', 'NSC78382', 'Tox21_110446', 'Tox21_300804', 'CCG-39402', 'NSC-78382', 'NSC758951', 's1711', '(E)-N-ethyl-N-o-tolylbut-2-enamide', 'AKOS015892746', 'Tox21_110446_1', 'CS-4730', 'NC00107', 'NSC 758951', 'NCGC00094571-01', 'NCGC00094571-02', 'NCGC00094571-03', 'NCGC00094571-04', 'NCGC00094571-05', 'NCGC00094571-08', 'NCGC00254708-01', 'AS-11641', 'trans-N-Ethyl-N-(o-tolyl)-2-butenamide', 'SBI-0206763.P001', 'AB00513973', 'E0814', 'N-Ethyl-N-(2-methylphenyl)-2-butenamide #', 'NS00010892', 'D01381', 'D70888', '(2E)-N-Ethyl-N-(2-methylphenyl)-2-butenamide', 'AB00513973-09', 'AB00513973_10', 'A827519', 'EN300-23049066', 'Q-200893', 'Q2439845', 'SR-01000759366-4', 'SR-01000759366-6', 'BRD-K13240564-001-01-8', 'BRD-K57179821-001-05-5', 'BRD-K57179821-001-08-9', 'Crotamiton, British Pharmacopoeia (BP) Reference Standard', 'Crotamiton, European Pharmacopoeia (EP) Reference Standard', 'Crotamiton, United States Pharmacopeia (USP) Reference Standard', 'N-Ethyl-o-crotonotoluidide; Crotamitone; Crotalgin; Eurasil; Euraxil', 'InChI=1/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4', 'DTXSID6040664', 'CHEBI:31439', 'N-Ethyl- o-crotonotoluidide', 'crotamiton', 'Crotamiton', '483-63-6']	203.131014	2.4887000000000006	positive	mcebio	pluskal_mce_1D3_G19_id
RKWGIWYCVPQPMF-UHFFFAOYSA-N	RKWGIWYCVPQPMF	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	chlorpropamide	"['chlorpropamide', '94-20-2', 'Chloropropamide', 'Diabinese', 'Chlorpropamid', 'Diabenese', 'Glucamide', 'Meldian', 'Chlorodiabina', 'Chloronase', 'Diabeneza', 'Diabetoral', 'Adiaben', 'Catanil', 'Diabaril', 'Dynalase', 'Insulase', 'Melitase', 'Diabechlor', 'Diabenal', 'Mellinese', 'Millinese', 'Asucrol', 'Glisema', 'Oradian', 'Diabet-Pages', 'Diamel Ex', 'Prodiaben', '4-chloro-N-(propylcarbamoyl)benzenesulfonamide', '1-(4-Chlorophenylsulfonyl)-3-propylurea', 'Chlorpropamidum', 'Clorpropamida', 'Clorpropamide', 'Diabexan', '1-(p-Chlorobenzenesulfonyl)-3-propylurea', '1-Propyl-3-(p-chlorobenzenesulfonyl)urea', ""N-(4-Chlorophenylsulfonyl)-N'-propylurea"", ""N-(p-Chlorobenzenesulfonyl)-N'-propylurea"", ""N-Propyl-N'-(p-chlorobenzenesulfonyl)urea"", '1-(4-chlorophenyl)sulfonyl-3-propylurea', '1-(p-Chlorophenylsulfonyl)-3-propylurea', '4-Chloro-N-((propylamino)carbonyl)benzenesulfonamide', '1-p-Chlorophenyl-3-(propylsulfonyl)urea', 'NCI-C01752', ""n-Propyl-N'-p-chlorophenylsulfonylcarbamide"", '1-[(4-chlorobenzene)sulfonyl]-3-propylurea', '4-chloro-N-[(propylamino)carbonyl]benzenesulfonamide', 'Benzenesulfonamide, 4-chloro-N-((propylamino)carbonyl)-', 'WTM2C3IL2X', ""N-Propyl-N'-p-chlorphenylsulfonylcarbamide"", '1-((p-Chlorophenyl)sulfonyl)-3-propylurea', '4-Chloro-4-((propylamino)carbonyl)benzenesulfonamide', 'P 607', 'NSC 44634', 'NSC-44634', 'U-9818', 'NSC-626720', 'CHEBI:3650', '1-(4-chlorobenzenesulfonyl)-3-propylurea', 'DTXSID9020322', 'Benzenesulfonamide, 4-chloro-N-[(propylamino)carbonyl]-', 'Clorpropamid', 'MFCD00079004', 'Urea, 1-((p-chlorophenyl)sulfonyl)-3-propyl-', 'CHEMBL498', 'DTXCID30322', 'MLS000028395', 'Bioglumin', 'Insogen', 'NSC44634', 'NSC626720', 'CAS-94-20-2', 'NCGC00015216-11', 'Chlorporpamide', 'SMR000058364', 'Clorpropamide [DCIT]', 'chlorpropamide, alpha-form', 'Clorpropamide [Italian]', 'Urea, 1-[(p-chlorophenyl)sulfonyl]-3-propyl-', 'chlorpropamide, epsilon-form', 'chlorpropamide, epsilon`-form', 'CHLORPROPAMIDE (MART.)', 'CHLORPROPAMIDE [MART.]', 'CHLORPROPAMIDE (USP-RS)', 'CHLORPROPAMIDE [USP-RS]', 'Chlorpropamidum [INN-Latin]', 'Clorpropamida [INN-Spanish]', 'CHLORPROPAMIDE (EP IMPURITY)', 'CHLORPROPAMIDE [EP IMPURITY]', 'CHLORPROPAMIDE (USP MONOGRAPH)', 'CHLORPROPAMIDE [USP MONOGRAPH]', 'Diabinese (TN)', 'CCRIS 155', '1-(p-Chlorobenzensulfonyl)-3-propylurea', 'HSDB 2051', '4-chloro-n-(propylaminocarbonyl)benzenesulfonamide', 'SR-01000000060', '4-chloro-N-((propylaminocarbonyl)benzenesulfonamide', 'EINECS 202-314-5', 'UNII-WTM2C3IL2X', 'U-3818', 'NSC 626720', 'BRN 2218363', 'Diabinase', 'Urea, 1-((p-chloropenyl)sulfonyl)-3-propyl-', 'Prestwick_684', 'Chlorpropamide [USP:INN:BAN:JAN]', 'Spectrum_000144', '1-(4-chlorophenyl)sulfonyl-3-propyl-urea', 'Opera_ID_359', 'ADENYLOSUCCINICACID', 'Prestwick0_000323', 'Prestwick1_000323', 'Prestwick2_000323', 'Prestwick3_000323', 'Spectrum2_000089', 'Spectrum3_000347', 'Spectrum4_000284', 'Spectrum5_000719', 'WLN: GR DSWMVM3', 'Lopac-C-1290', 'chlorpropamide, delta-form', '1-(4-chloro-benzenesulfonyl)-3-n-propyl-urea', 'C 1290', 'CHLORPROPAMIDE [MI]', 'CHLORPROPAMIDE [INN]', 'CHLORPROPAMIDE [JAN]', 'Lopac0_000229', 'SCHEMBL23947', 'BSPBio_000325', 'BSPBio_002013', 'CHLORPROPAMIDE [HSDB]', 'KBioGR_000808', 'KBioGR_002273', 'KBioSS_000624', 'KBioSS_002274', 'MLS001148665', 'CHLORPROPAMIDE [VANDF]', 'DivK1c_000513', 'SPECTRUM1500185', 'SPBio_000018', 'SPBio_002246', 'BPBio1_000359', 'GTPL6801', 'CHLORPROPAMIDE [WHO-DD]', 'HMS501J15', 'KBio1_000513', 'KBio2_000624', 'KBio2_002273', 'KBio2_003192', 'KBio2_004841', 'KBio2_005760', 'KBio2_007409', 'KBio3_001233', 'KBio3_002753', 'Chlorpropamide (JP17/USP/INN)', 'cMAP_000007', 'NINDS_000513', 'HMS1569A07', 'HMS1920M05', 'HMS2091E08', 'HMS2096A07', 'HMS2233L19', 'HMS3259A17', 'HMS3260N19', 'HMS3373D09', 'HMS3428C03', 'HMS3652L03', 'HMS3713A07', 'Pharmakon1600-01500185', 'BCP09162', 'HY-B1429', 'CHLORPROPAMIDE [ORANGE BOOK]', 'Tox21_110102', 'Tox21_201391', 'Tox21_302789', 'Tox21_500229', 'AC8695', 'BDBM50344965', 'CCG-38905', 'NSC756690', 'NSC813219', 's4166', 'STK857458', 'AKOS001482739', 'Tox21_110102_1', 'CS-4917', 'DB00672', 'KS-5316', 'LP00229', 'NC00503', 'NSC-756690', 'NSC-813219', 'SDCCGSBI-0050217.P005', 'IDI1_000513', 'MRF-0000539', 'NCGC00015216-01', 'NCGC00015216-02', 'NCGC00015216-03', 'NCGC00015216-04', 'NCGC00015216-05', 'NCGC00015216-06', 'NCGC00015216-07', 'NCGC00015216-08', 'NCGC00015216-09', 'NCGC00015216-10', 'NCGC00015216-12', 'NCGC00015216-13', 'NCGC00015216-14', 'NCGC00015216-17', 'NCGC00015216-18', 'NCGC00015216-23', 'NCGC00021451-03', 'NCGC00021451-04', 'NCGC00021451-05', 'NCGC00021451-06', 'NCGC00021451-07', 'NCGC00021451-08', 'NCGC00256414-01', 'NCGC00258942-01', 'NCGC00260914-01', 'SY052508', 'SBI-0050217.P004', 'AB00051944', 'C1220', 'Chlorpropamide, analytical standard, >=97%', 'EU-0100229', 'NS00005378', 'P-607', 'SW196839-3', 'D00271', 'U 9818', 'Urea, 1-propyl-3-(p-chloro-benzenesulfonyl)-', 'AB00051944_16', 'AB00051944_17', 'EN300-7388134', 'Q1075324', 'SR-01000000060-2', 'SR-01000000060-4', 'SR-01000000060-6', 'W-100205', '4-Chloro-N-[(propylamino)-carbonyl]benzenesulfonamide', 'BRD-K97746869-001-05-6', 'BRD-K97746869-001-15-5', 'Z276509110', '1-Chloro-4-(([(propylamino)carbonyl]amino)sulfonyl)benzene #', 'Chlorpropamide, European Pharmacopoeia (EP) Reference Standard', 'Chlorpropamide, United States Pharmacopeia (USP) Reference Standard', 'Chlorpropamide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Chlorpropamide B.P.', 'Chlorpropamide-[d4]', 'A16447', 'chlorpropamide', 'Chlorpropamide', '94-20-2']"	276.033541	1.6298900000000005	negative	mcebio	pluskal_mce_1D3_G19_id
FNQQBFNIYODEMB-UHFFFAOYSA-N	FNQQBFNIYODEMB	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2	meticrane	['meticrane', '1084-65-7', 'Arresten', 'Fontiliz', '6-Methylthiochroman-7-sulfonamide 1,1-dioxide', 'SD 17102', '6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-sulfonamide', 'NSC-759309', '2H-1-Benzothiopyran-7-sulfonamide, 3,4-dihydro-6-methyl-, 1,1-dioxide', 'I7EKN1924Q', 'DTXSID9045346', '6-methylthiochromane-7-sulfonamide 1,1-dioxide', 'NCGC00016561-01', 'SD-17102', 'CAS-1084-65-7', 'Meticranum [INN-Latin]', 'DTXCID7025346', 'Meticranum', 'Meticrano', 'Meticrano [INN-Spanish]', '2H-1-Benzothiopyran-7-sulfonamide, 3,4-dihydro-6-methyl-, 1,1-dioxide (9CI)', '6-Methylthiochroman-7-sulphonamide 1,1-dioxide;6-Methylthiochroman-7-sulfonamide 1,1-dioxide', 'Meticrane [INN:DCF:JAN]', 'SR-01000838874', 'EINECS 214-112-4', 'E-103-E', 'UNII-I7EKN1924Q', '6-Methyl-7-sulfamido-thiochroman-1,1-dioxide', 'Arresten (TN)', 'Prestwick_881', 'Thiochroman-7-sulfonamide, 6-methyl-, 1,1-dioxide', 'METICRANE [INN]', 'METICRANE [JAN]', 'METICRANE [MI]', 'Prestwick0_000011', 'Prestwick1_000011', 'Prestwick2_000011', 'Prestwick3_000011', '6-Methyl-3,4-dihydro-2H-1-benzothiopyran-7-sulfonamide 1,1-dioxide', 'Meticrane (JP17/INN)', 'METICRANE [MART.]', 'METICRANE [WHO-DD]', 'SCHEMBL49070', 'BSPBio_000041', 'MLS002154170', 'Meticrane, analytical standard', 'SPBio_001962', 'BPBio1_000047', 'CHEMBL1318341', 'CHEBI:31839', 'HMS1568C03', 'HMS2095C03', 'HMS2235D06', 'HMS3371D22', 'HMS3712C03', 'Pharmakon1600-01506077', 'BAA08465', 'HY-B0908', 'Tox21 110495', 'Tox21_110495', 'MFCD00079454', 'NSC759309', 's4339', '6-Methyl-1-thia-1,2,3,4-tetrahydronaphthalene-7-sulfonamide 1,1-dioxide', 'AKOS016014038', 'Tox21_110495_1', 'CCG-214046', 'DB13284', 'NSC 759309', 'NCGC00016561-02', 'NCGC00016561-05', 'BS-14410', 'SMR001233468', 'SBI-0207038.P001', 'NS00023502', 'SW197003-3', 'D01605', 'E75872', 'EN300-25597120', 'J-002149', 'Q6824077', 'SR-01000838874-2', 'SR-01000838874-3', 'BRD-K58265391-001-03-6', 'BRD-K58265391-001-06-9', '6-Methyl-3,4-dihydro-2H-thiochromene-7-sulfonamide 1,1-dioxide', '3,4-Dihydro-6-methyl-2H-1-benzothiopyran-7-sulfonamide 1,1-dioxide', '6-methyl-1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-7-sulfonamide', 'Meticran', 'FT-0725174', 'meticrane', 'Meticrane', '1084-65-7']	275.0286	0.0368799999999998	missing	mcebio	pluskal_mce_1D3_G19_id
LHDWRKICQLTVDL-PZYDOOQISA-N	LHDWRKICQLTVDL	OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	Catalpol	"['Catalpol', '2415-24-9', 'Catalpinoside', 'Catapol', 'De(p-hydroxybenzoyl)catalposide', 'Catalposide, des-p-hydroxybenzoyl-', 'EINECS 219-324-0', 'UNII-JCX5L7JIC2', 'JCX5L7JIC2', 'CHEMBL513223', 'CHEBI:69797', 'DTXSID60178850', 'beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-', '(1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside', 'SCHEMBL420515', 'Catalpol, >=96% (HPLC)', 'DTXCID20101341', 'LHDWRKICQLTVDL-PZYDOOQISA-N', 'HY-N0820', 'BDBM50259972', 'AKOS024264429', 'AC-8052', 'AM84820', 'CCG-208299', 'LMPR0102070007', 'NCGC00163523-01', '(1AS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl-beta-D-glucopyranoside', 'AS-75213', 'beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy- 1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-', '1ST000982', 'NS00027567', 'SR-05000002315', 'Q1050267', 'SR-05000002315-2', '(1S,5R,6R)-2-[(1S,1bS,2S,5aR,6S)-6-hydroxy-1a-((S)-hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydro-1,3-dioxa-cyclopropa[a]inden-2-yloxy]-6-((S)-hydroxymethyl)-tetrahydro-pyran-3,4,5-triol', ""(2S,3R,4S,5S,6R)-2-(((1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol"", '(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6R,10S)-5-HYDROXY-2-(HYDROXYMETHYL)-3,9-DIOXATRICYCLO[4.4.0.0(2),?]DEC-7-EN-10-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', 'beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-', 'Digitalis purpurea L', 'MFCD11111524', 'Catalpol', 'Catalpol', '2415-24-9']"	362.121297	-3.590299999999998	negative	mcebio	pluskal_mce_1D3_G19_id
JFVZFKDSXNQEJW-CQSZACIVSA-N	JFVZFKDSXNQEJW	CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	Tenofovir disoproxil	['Tenofovir disoproxil', '201341-05-1', 'PMPA prodrug', 'Bis(POC)PMPA', '9-((R)-2-((Bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine', '(r)-bis(poc)pmpa', 'bis-POC-PMPA', 'tenofovir bis(isopropyloxycarbonyloxymethyl) ester', 'F4YU4LON7I', 'CHEBI:63717', '[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate', 'GS-4331', 'Tenofovirdisoproxil', '2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, 1,9-bis(1-methylethyl) ester, 5-oxide', 'bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate', 'C19H30N5O10P', 'UNII-F4YU4LON7I', '9-[(r)-2-[[bis[[(isopropoxycarbonyl)oxy]methoxy]phosphinyl]methoxy]propyl]adenine', 'tenofovir-disoproxil', '2,4,6,8-TETRAOXA-5-PHOSPHANONANEDIOIC ACID, 5-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-, 1,9-BIS(1-METHYLETHYL) ESTER, 5-OXIDE', 'Tenofovir (Disoproxil)', 'CHEMBL1538', 'SCHEMBL52793', 'MLS006010919', 'DTXSID5052757', 'BDBM77145', 'Bis(POC)-PMPA;GS 4331', 'JFVZFKDSXNQEJW-CQSZACIVSA-N', 'Bis(isopropyloxymethylcarbonyl)PMPA', 'AMY11134', 'HY-13782A', 'MFCD00952920', 's5959', 'TENOFOVIR DISOPROXIL [WHO-DD]', 'AKOS015895093', 'Viread(TM) (*1:1 Fumarate salt*)', 'CS-5922', 'DB00300', 'TENOFOVIR DISOPROXIL [EMA EPAR]', 'NCGC00183876-02', 'TENOFOVIR DISOPROXIL (GS 4331)', '[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate', 'SMR004701787', 'GS 4331-05 (*1:1 Fumarate salt*)', 'NS00001725', 'STRIBILD COMPONENT TENOFOVIR DISOPROXIL', 'TELURA COMPONENT OF TENOFOVIR DISOPROXIL', 'AB01568241_01', 'EN300-7361867', 'A814272', 'J-519478', 'Q27132753', 'TENOFOVIR BIS(ISOPROPYLOXYCARBONYLOXYMETHYL) ESTER [MI]', '9-[(R)-2-[[Bis[[(isopropoxycarbonyl)oxy] methoxy]phosphinyl]methoxy]propyl]adenine', '(R)-(((((1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene) diisopropyl bis(carbonate)', '(R)-(((((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene)diisopropyldicarbonate', '(R)-(((1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)phosphoryl)bis(oxy)bis(methylene) isopropyl dicarbonate', 'bis({[(propan-2-yloxy)carbonyl]oxy}methyl) {[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate', '(R)-(((((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene) diisopropyl dicarbonate', '202138-50-9', 'Tenofovir Disoproxil (fumarate)', 'Tenofovir Disoproxil Fumarate', 'Viread', 'Tenofovir DF', 'Virea', 'Tenofovir Disoproxil Fumarate [USAN]', 'PMPA-PRODRUG', 'GS-4331-05', 'GSK548470', 'GSK-548470', 'OTT9J7900I', 'Tenofovir (Disoproxil Fumarate)', 'DTXSID5050426', 'CHEBI:63718', '9-((R)-2-((bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine fumarate', 'GS-4331-05-', '(R)-(((((1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene) diisopropyl dicarbonate fumarate', '(R)-5-((2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)-2,4,6,8-tetraoxa-5-phosphanonanedioic acid, bis(1-methylethyl) ester, 5-oxide, (E)-2-butenedioate (1:1)', '9-((R)-2-((Bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine fumarate (1:1)', 'DTXCID4029808', 'Tenofovir Disoproxil  Fumarate', '(2E)-but-2-enedioic acid bis({[(propan-2-yloxy)carbonyl]oxy}methyl) {[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate', '[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid', '2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, 1,9-bis(1-methylethyl) ester, 5-oxide, (2E)-2-butenedioate (1:1)', 'Bis(hydroxymethyl) (((R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonate, bis(isopropyl carbonate) (ester), fumarate (1:1)', 'CAS-202138-50-9', 'HSDB 7165', 'NCGC00183876-01', 'Tenofovirdisoproxilfumarate', 'UNII-OTT9J7900I', 'MFCD08141829', 'GS 4331-05', 'Bis(hydroxymethyl) [[(R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonate, bis(isopropyl carbonate) (ester), fumarate (1:1)', 'Viread (TN)', 'tenofovir-disoproxil-fumarate', 'CHEMBL1486', 'SCHEMBL40021', 'Tenofoviri disoproxili fumaras', 'MLS004774141', 'GS-1278 Disoproxil Fumarate', 'SCHEMBL2670560', 'EX-A590', 'C23H34N5O14P', 'Tox21_112532', 'Tox21_113627', 's1400', 'Tenofovir disoproxil fumarate- Bio-X', 'AKOS016340707', 'AKOS025149493', 'Tox21_113627_1', 'CCG-270300', 'CS-1346', 'GS-US-104-0321', 'KS-1246', '9-((R)-2-((Bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine, fumarate', 'NCGC00183876-03', 'BT164457', 'HY-13782', 'SMR003500786', 'TENOFOVIR (AS DISOPROXIL FUMARATE)', 'Tenofovir disoproxil fumarate (JAN/USAN)', 'TENOFOVIR DISOPROXIL FUMARATE [MI]', 'BCP0726000258', 'TENOFOVIR DISOPROXIL FUMARATE [JAN]', 'TENOFOVIR DISOPROXIL FUMARATE [HSDB]', 'AM20090676', 'TENOFOVIR DISOPROXIL FUMARATE [MART.]', 'TENOFOVIR DISOPROXIL FUMARATE [VANDF]', 'TENOFOVIR DISOPROXIL FUMARATE [USP-RS]', 'TENOFOVIR DISOPROXIL FUMARATE [WHO-DD]', 'TENOFOVIR DISOPROXIL FUMARATE [WHO-IP]', 'D01982', 'Tenofovir disoproxil fumarate, >=98% (HPLC)', 'TENOFOVIR DISOPROXIL FUMARATE [EMA EPAR]', 'TENOFOVIR DISOPROXIL FUMARATE [ORANGE BOOK]', 'Q-201788', 'ATRIPLA COMPONENT TENOFOVIR DISOPROXIL FUMARATE', 'EVIPLERA COMPONENT TENOFOVIR DISOPROXIL FUMARATE', 'ODEFSEY COMPONENT TENOFOVIR DISOPROXIL FUMARATE', 'Q27132754', 'STRIBILD COMPONENT TENOFOVIR DISOPROXIL FUMARATE', 'TEMIXYS COMPONENT TENOFOVIR DISOPROXIL FUMARATE', 'TENOFOVIRI DISOPROXILI FUMARAS [WHO-IP LATIN]', 'TRUVADA COMPONENT TENOFOVIR DISOPROXIL FUMARATE', 'DELSTRIGO COMPONENT TENOFOVIR DISOPROXIL FUMARATE', 'TENOFOVIR DISOPROXIL FUMARATE COMPONENT DELSTRIGO', 'TENOFOVIR DISOPROXIL FUMARATE COMPONENT OF ATRIPLA', 'TENOFOVIR DISOPROXIL FUMARATE COMPONENT OF ODEFSEY', 'TENOFOVIR DISOPROXIL FUMARATE COMPONENT OF TEMIXYS', 'TENOFOVIR DISOPROXIL FUMARATE COMPONENT OF TRUVADA', 'TENOFOVIR DISOPROXIL FUMARATE COMPONENT OF EVIPLERA', 'TENOFOVIR DISOPROXIL FUMARATE COMPONENT OF STRIBILD', '(R)-(((((1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene)diisopropyldicarbonatefumarate', '[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate; fumaric acid', '9-((R)-2-((BIS(((ISOPROPOXYCARBONYL)OXY)-METHOXY)PHOSPHINYL)METHOXY)PROPYL)ADENINE FUMARATE (1:1)', '9-[(R)-2[[bis[[(isopropoxycarbonyl)oxy]methoxy]phosphinyl]methoxy]propyl]adenine fumarate (1:1)', 'bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate (2E)-but-2-enedioate', 'Tenofovir disoproxil fumarate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Tenofovir DF; Bis(POC)-PMPA (fumarate); GS 4331 (fumarate)', 'Tenofovir disoproxil', 'Tenofovir Disoproxil (fumarate)', '202138-50-9']	519.173029	2.22657	positive	mcebio	pluskal_mce_1D3_G19_id
DYAIAHUQIPBDIP-AXAPSJFSSA-N	DYAIAHUQIPBDIP	O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12	O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12	CEFONICID	['CEFONICID', '61270-58-4', 'Cefonicido', 'Cefonicidum', 'Monocef', 'Cefonicidum [INN-Latin]', 'Cefonicido [INN-Spanish]', 'CHEBI:3491', '(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '6532B86WFG', 'Cefonicid (INN)', 'CEFONICID [INN]', '(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-8-oxo-3-({[1-(sulfomethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefonicid [INN:BAN]', 'UNII-6532B86WFG', '(6R,7R)-7-(((2R)-2-HYDROXY-2-PHENYLACETYL)AMINO)-8-OXO-3-(((1-(SULFOMETHYL)-1H-TETRAZOL-5-YL)THIO)METHYL)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]thio}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Monocef (TN)', 'CEFONICIDE', 'SK&F 75073', 'BRN 1066181', 'CEFONICID [MI]', 'CEFONICID [VANDF]', 'CEFONICID [WHO-DD]', 'CHEMBL1601', 'SCHEMBL60350', 'BIDD:GT0667', 'DTXSID7022758', 'GTPL12217', 'DYAIAHUQIPBDIP-AXAPSJFSSA-N', 'DB01328', 'NS00011568', 'EN300-92950', 'C06882', 'D07644', 'A833135', 'Q5057286', 'BRD-K34058848-304-03-1', '(6R,7R)-7-((R)-2-hydroxy-2-phenylacetamido)-8-oxo-3-((1-(sulfomethyl)-1H-tetrazol-5-ylthio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2R)-2-hydroxy-1-oxo-2-phenylethyl]amino]-8-oxo-3-[[[1-(sulfomethyl)-5-tetrazolyl]thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-8-oxidanylidene-7-[[(2R)-2-oxidanyl-2-phenyl-ethanoyl]amino]-3-[[1-(sulfomethyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-2-HYDROXY-2-PHENYLACETYL)AMINO)-8-OXO-3-(((1-(SULFOMETHYL)-1H-TETRAZOL-5-YL)THIO)METHYL)-, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((hydroxyphenylacetyl)amino)-8-oxo-3-(((1-sulfomethyl)-1H-tetrazol-5-yl)thio)methyl)-, (6R-(6-alpha,7-beta(R*)))-', '6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylic acid', '61270-78-8', 'Cefonicid (sodium)', 'CEFONICID SODIUM', 'Cefonicid disodium salt', 'Monocid', 'SK&F D-75073-Z2', 'Cefonicide sodium', 'CHEBI:3492', 'F74MFL78A1', 'DTXSID0046642', 'SK&F-D-75073-Z2', '(6R,7R)-7-((R)-Mandelamido)-8-oxo-3-(((1-(sulfomethyl)-1-H-tetrazol-5-yl)thio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, disodium salt', 'disodium;(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Monocid sodium', 'Cefonicid sodium [USAN]', 'cefonicid disodium', 'NCGC00167458-01', 'SKF 75073', 'UNII-F74MFL78A1', 'Cefonicid sodium [USAN:USP]', '(6R,7R)-7-[(R)-Mandelamido]-8-oxo-3-[[[1-(sulfomethyl)-1-H-tetrazol-5-yl]thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, disodium salt', 'Monocid (TN)', 'Cefonicid sodium (USP)', 'SCHEMBL41895', '190181-58-9', 'CEFONICID SODIUM [VANDF]', 'CHEMBL1201005', 'DTXCID8026642', 'CEFONICID SODIUM [MART.]', 'CEFONICID SODIUM [USP-RS]', 'CEFONICID SODIUM [WHO-DD]', 'Tox21_112462', 'CEFONICID DISODIUM SALT [MI]', 'MFCD00941437', 'AKOS015896359', 'CEFONICID SODIUM [ORANGE BOOK]', 'CCG-270152', 'CEFONICID SODIUM [USP IMPURITY]', 'SK&F D-75073-Z(SUB 2)', 'SK&F-D-75073-Z(SUB 2)', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((hydroxyphenylacetyl)amino)-8-oxo-3-(((1-(sulfomethyl)-1H-tetrazol-5-yl)thio)methyl)disodium salt, (6R-(6alpha,7beta(R*)))', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((hydroxyphenylacetyl)amino)-8-oxo-3-(((1-(sulfomethyl)-1H-tetrazol-5-yl)thio)methyl)disodium salt, (6R-(6alpha,7beta(R*)))-', 'CAS-61270-78-8', 'C08105', 'C75868', 'D00912', 'A833136', 'Q27106106', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((HYDROXYPHENYLACETYL)AMINO)-8-OXO-3-(((1-(SULFOMETHYL)-1H-TETRAZOL-5-YL)THIO)METHYL)DISODIUM SALT, (6R-(6.ALPHA.,7.BETA.(R*)))-', 'Disodium 7-[(2-hydroxy-2-phenyl-acetyl)amino]-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium (6R,7R)-7-((R)-2-hydroxy-2-phenylacetamido)-8-oxo-3-(((1-(sulfonatomethyl)-1H-tetrazol-5-yl)thio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium (6R,7R)-7-((R)-2-hydroxy-2-phenylacetamido)-8-oxo-3-((1-(sulfonatomethyl)-1H-tetrazol-5-ylthio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium(6R,7R)-7-((R)-2-hydroxy-2-phenylacetamido)-8-oxo-3-(((1-(sulfonatomethyl)-1H-tetrazol-5-yl)thio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CEFONICID', 'Cefonicid (sodium)', '61270-78-8']	542.034825	-1.080019999999998	negative	mcebio	pluskal_mce_1D3_G19_id
JLGKQTAYUIMGRK-UHFFFAOYSA-N	JLGKQTAYUIMGRK	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1	Sertaconazole	['Sertaconazole', '99592-32-2', 'Sertaconazol', 'Sertaconazolum', 'Sertaconazol [Spanish]', 'Sertaconazolum [Latin]', 'FI-7045', 'Demofix', 'Sertaconazole [INN]', '1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'UNII-72W71I16EG', 'BRN 5385663', '1-(2-((7-Chlorobenzo[b]thiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Sertaconazole (INN)', 'CHEBI:83682', '72W71I16EG', '1-(2-((7-Chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '7-Chloro-3-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethoxy-methyl)benzo(b)thiophene', 'DTXSID0048551', '(+-)-1-(2,4-Dichloro-beta-((7-chlorobenzo(b)thien-3-yl)methoxy)phenethyl)imidazole', '1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', '1H-Imidazole, 1-(2-((7-chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-', '7-Cloro-3-(1-(2,4-diclorofenil)-2-(1H-imidazol-1-il)etoxi-metil)benzo(b)tiofeno', 'Sertaconazolum (Latin)', '7-Chloro-3-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethoxy-methyl]benzo[b]thiophene', 'Sertaconazole [INN:BAN]', 'SR-05000001439', 'rac-sertaconazole', '1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole', '(RS)-sertaconazole', 'racemic sertaconazole', '(+-)-sertaconazole', '7-Cloro-3-(1-(2,4-diclorofenil)-2-(1H-imidazol-1-il)etoxi-metil)benzo(b)tiofeno [Spanish]', 'Prestwick0_001045', 'Prestwick1_001045', 'Prestwick2_001045', 'Prestwick3_001045', 'SERTACONAZOLE [MI]', 'SCHEMBL66043', 'BSPBio_000970', 'SERTACONAZOLE [VANDF]', 'SPBio_002905', 'SERTACONAZOLE [WHO-DD]', 'BPBio1_001068', 'CHEMBL1201196', 'DTXCID6028107', 'CHEBI:82866', 'D01AC14', 'G01AF19', 'JLGKQTAYUIMGRK-UHFFFAOYSA-N', 'HMS2089M16', 'BCP12180', 'HY-B0736', 'BDBM50051842', 'DL-208', 'AKOS015850283', 'AC-6939', 'DB01153', '1-[2-[(7-chlorobenzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'NCGC00179356-01', 'NCGC00179356-09', 'TS-09056', 'AB00514018', 'CS-0009631', 'FT-0631003', 'FT-0674559', 'FT-0674560', 'FT-0674561', 'NS00005415', 'D06883', 'AB00514018-07', 'AB00514018_08', 'EN300-6481081', 'Q3479994', 'SR-05000001439-1', 'BRD-A95939040-008-03-3', 'Z2194031487', '1-[2-[(7-chlorobenzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', 'rac-1-(2-((7-chloro-1-benzothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'SZ', '1795786-36-5', '(R)-Sertaconazole-[d6]', 'STL452922', '99592-39-9', 'Sertaconazole (nitrate)', 'Sertaconazole nitrate', 'Dermofix', 'Ertaczo', 'Zalain', 'Sertaconazole mononitrate', 'Ginedermofix', 'Dermovit', 'FI 7056', 'DTXSID2045529', '99592-39-9 (Nitrate)', '1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid', '1DV05410M5', 'FI-7056', '1-[2-[(7-Chloro-1-benzothien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate', '1H-Imidazole, 1-(2-((7-chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-, mononitrate', 'Dermoseptic', '1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; nitric acid', 'Fisderm', 'Extens', 'Onabet', 'UNII-1DV05410M5', 'Sertaconazolenitrate', '1H-IMIDAZOLE, 1-(2-((7-CHLOROBENZO(B)THIEN-3-YL)METHOXY)-2-(2,4-DICHLOROPHENYL)ETHYL)-, NITRATE (1:1)', '1H-imidazole, 1-[2-[(7-chlorobenzo[b]thien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, nitrate (1:1)', 'Ertaczo (TN)', 'Zalain (TN)', '1-(2-((7-Chlorobenzo[b]thiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', 'NCGC00016966-01', 'CAS-99592-39-9', 'MLS002154122', 'SCHEMBL261807', 'CHEMBL1200725', 'DTXCID0025529', 'HY-B0736A', 'HMS1571A12', 'HMS2098A12', 'HMS2231N14', 'HMS3372H01', 'HMS3715A12', 'SERTACONAZOLE NITRATE [MI]', 'ALBB-028957', 'AMY32537', 'BCP09311', 'Tox21_110718', 'AC-739', 'FI7056', 'MFCD00918063', 's3161', 'SERTACONAZOLE NITRATE [MART.]', 'AKOS015888158', 'AKOS015964610', 'SERTACONAZOLE NITRATE [WHO-DD]', 'CCG-221045', '1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', 'AS-14332', 'SMR001233429', 'SERTACONAZOLE NITRATE [ORANGE BOOK]', 'SERTACONAZOLE NITRATE [EP MONOGRAPH]', 'FT-0674558', 'D08510', 'F20635', 'A846049', 'A851341', 'SR-05000001439-3', 'Q27252298', '1-(2-((7-Chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole mononitrate', '1-[2-[(7-chloranyl-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', '1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole,nitric acid', 'Sertaconazole', 'Sertaconazole (nitrate)', '99592-39-9']	435.997067	6.478260000000004	positive	mcebio	pluskal_mce_1D3_G20_id
LKOJGSWUMISDOF-UHFFFAOYSA-N	LKOJGSWUMISDOF	COc1c(O)c2c(cc1O)oc(-c1ccccc1)cc2=O	COc1c(O)c2c(cc1O)oc(-c1ccccc1)cc2=O	Oroxylin A	['Oroxylin A', '480-11-5', 'Oroxylin', '5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one', '5,7-dihydroxy-6-methoxyflavone', '5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-phenyl-', '5,7-dihydroxy-6-methoxy-2-phenyl-4H-chromen-4-one', 'baicalein 6-methyl ether', 'Baicalein 6-methyl ether;6-Methoxybaicalein', 'CHEBI:61668', 'MFCD02259441', '53K24Z586G', '6-Methoxybaicalein;', 'Oroxylia A', 'Oroxylin-A', 'UNII-53K24Z586G', 'Oroxylin A?', '5,7-Dihydroxy-6-methoxyflavone;', '6-Methoxybaicalein', 'OROXYLIN A [MI]', 'SCHEMBL431423', 'CHEMBL183513', 'DTXSID70197375', 'GLXC-13294', 'Oroxylin A, >=98% (HPLC)', 'BCP31803', 'EX-A4028', 'HY-N0560', 'BDBM50430091', 'LMPK12111096', 's9204', 'AKOS015903364', 'CCG-267292', 'CS-4948', '1ST40012', 'AC-31960', 'BS-16891', 'FLAVONE, 5,7-DIHYDROXY-6-METHOXY-', 'NS00116326', '5,7-Dihydroxy-6-methoxy-2-phenyl-chromen-4-one', 'A871997', 'Q3356627', 'FT-0688332', 'O-160', 'A14367', '5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one.', 'Baicalein 6-methyl ether; 6-Methoxybaicalein', 'Oroxylin A', 'Oroxylin A', '480-11-5']	284.068473	1.5840199999999995	positive	mcebio	pluskal_mce_1D3_G20_id
OTVAEFIXJLOWRX-NXEZZACHSA-N	OTVAEFIXJLOWRX	CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1	CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1	thiamphenicol	['thiamphenicol', '15318-45-3', 'Thiophenicol', 'Raceophenidol', '(+)-Thiamphenicol', 'Dextrosulphenidol', 'Thiocymetin', 'Thiocymetin (TN)', 'Thiamphenicol (Thiophenicol)', 'Armai (TN)', 'Urfamycine', 'Dexawin', 'Igralin', 'Racephenicol [USAN]', 'RACEPHENICOL', 'Armai', 'WIN-5063-2', 'Racefenicol [INN]', '2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide', 'FLQ7571NPM', '847-25-6', '2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide', 'MLS001332640', 'D-(+)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide', 'DTXSID5021338', 'CHEBI:32215', 'MFCD00467983', '2,2-dichloro-N-((1R,2R)-1,3-dihydroxy-1-(4-(methylsulfonyl)phenyl)propan-2-yl)acetamide', 'NSC-522822', 'Thiamphenicolum', 'SMR000857096', 'D-Thiocymetin', 'D-Thiophenicol', '283383NO13', '2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide', 'Acetamide, 2,2-dichloro-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-(methylsulfonyl)phenyl)ethyl)-', 'DTXCID801338', 'Tiamfenicolo [DCIT]', 'Racefenicolo', 'Racefenicolum', 'Tiamfenicol', 'Tiamfenicolo', 'Thiamphenicol dl-form', 'WIN 5063-2', 'Acetamide, 2,2-dichloro-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-(methylsulfonyl)phenyl)ethyl)-, (R-(R*,R*))-', 'Tiamfenicol [INN-Spanish]', 'Thiamphenicolum [INN-Latin]', '8065 C.B.', 'Racefenicolo [DCIT]', '(+/-)-Thiamphenicol', 'SR-05000001829', 'Thiophenicol;Dextrosulphenidol', 'EINECS 239-355-3', 'Thiamphenicol [USAN:INN:BAN:JAN]', 'UNII-FLQ7571NPM', 'NSC 522822', 'Racefenicolum [INN-Latin]', 'WIN-5063', 'CCRIS 8588', 'Thiamphenicol DL-', 'UNII-283383NO13', 'NCGC00016714-01', '2,2-DICHLORO-N-((1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-(METHYLSULFONYL)PHENYL)ETHYL)ACETAMIDE', 'Prestwick_885', 'CAS-15318-45-3', 'Spectrum_001428', 'Prestwick0_000025', 'Prestwick1_000025', 'Prestwick2_000025', 'Prestwick3_000025', 'Spectrum2_000856', 'Spectrum3_001562', 'Spectrum4_000733', 'Spectrum5_001617', 'THIAMPHENICOL [MI]', 'D-d-threo-2-Dichloroacetamido-1-(4-methylsulfonylphenyl)-1,3-propanediol', 'D-threo-(1R,2R)-1-(p-Methylsulfonylphenyl)-2-dichloroacetamido-1,3-propanediol', 'THIAMPHENICOL [INN]', 'THIAMPHENICOL [JAN]', 'THIAMPHENICOL [USAN]', 'SCHEMBL34635', 'BSPBio_000089', 'BSPBio_003064', 'KBioGR_001026', 'KBioSS_001908', 'cid_27200', 'MLS001332639', 'MLS002154177', 'DivK1c_000842', 'SPECTRUM1503136', 'THIAMPHENICOL [MART.]', 'SPBio_000871', 'SPBio_002010', 'THIAMPHENICOL [WHO-DD]', 'BPBio1_000099', 'CHEMBL1236282', 'Thiamphenicol (JAN/USAN/INN)', 'BDBM58925', 'GTPL12400', 'HMS502K04', 'KBio1_000842', 'KBio2_001908', 'KBio2_004476', 'KBio2_007044', 'KBio3_002564', 'NINDS_000842', 'OTVAEFIXJLOWRX-NXEZZACHSA-N', 'Thiamphenicol, analytical standard', 'HMS1568E11', 'HMS1922G19', 'HMS2092L18', 'HMS2095E11', 'HMS2232E21', 'HMS3712E11', 'Pharmakon1600-01503136', 'THIAMPHENICOL DL-FORM [MI]', 'BCP32746', 'HY-B0479', 'THIAMPHENICOL [EP MONOGRAPH]', 'Tox21_110577', 'Tox21_200816', 'CCG-40309', 'NSC758396', 's2583', 'AKOS015951269', 'dl-threo-2-Dichloroacetamido-1-(4-methylsulfonyl-phenyl)-1,3-propanediol', 'Tox21_110577_1', 'DB08621', 'NSC-758396', 'IDI1_000842', 'SMP2_000125', 'NCGC00178319-01', 'NCGC00178319-02', 'NCGC00178319-03', 'NCGC00178319-06', 'NCGC00178319-07', 'NCGC00258370-01', '(+-)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide', 'Acetamide, 2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)-, D-threo-(+)', 'Acetamide, 2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)-, threo-(+-)-', 'AS-12501', 'SBI-0051779.P002', 'NS00098623', 'SW197006-3', 'T2802', 'Thiamphenicol 1000 microg/mL in Acetonitrile', 'D01407', 'AB00052321_10', 'AB00052321_11', 'A809401', 'Q425015', 'SR-05000001829-1', 'SR-05000001829-3', 'BRD-K79711234-001-06-8', 'BRD-K79711234-001-11-8', 'Thiamphenicol, European Pharmacopoeia (EP) Reference Standard', 'Thiophenicol; Dextrosulphenidol; Descocin; Hyrazin; Masatirin; Urfamycine', '2,2-Dichloro-N-[(1R,2R)-1,3-dihydroxy-1-[4-(methylsulfonyl)phenyl]-2-propyl]acetamide', '2,2-dichloro-N-[(1R,2R)-2-hydroxy-2-(4-mesylphenyl)-1-methylol-ethyl]acetamide', '2,2-bis(chloranyl)-N-[(1R,2R)-1-(4-methylsulfonylphenyl)-1,3-bis(oxidanyl)propan-2-yl]ethanamide', 'Acetamide, 2,2-dichloro-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-(methylsulfonyl)phenyl)ethyl)-, rel-', 'ACETAMIDE, 2,2-DICHLORO-N-(.BETA.-HYDROXY-.ALPHA.-(HYDROXYMETHYL)-P-(METHYLSULFONYL)PHENETHYL)-, THREO-(+/-)-', 'Acetamide, 2,2-dichloro-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-(methylsulfonyl)phenyl)ethyl)-, (R*,R*)-(+-)-', 'ACETAMIDE, 2,2-DICHLORO-N-(2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-(METHYLSULFONYL)PHENYL)ETHYL)-, (R*,R*)-(+/-)-', 'Acetamide,2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]-', 'D-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-[hydroxymethyl]-4-[methylsulfonyl]phenethyl)acetamide', 'TH8', 'Thiophenicol; Dextrosulphenidol', 'thiamphenicol', 'Thiamphenicol', '15318-45-3']	355.004799	0.2415799999999997	both	mcebio	pluskal_mce_1D3_G20_id
XQFRJNBWHJMXHO-RRKCRQDMSA-N	XQFRJNBWHJMXHO	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	idoxuridine	"['idoxuridine', ""5-Iodo-2'-deoxyuridine"", '54-42-2', '5-Iododeoxyuridine', 'Idoxuridin', 'Iododeoxyridine', 'Iodoxuridine', 'Joddeoxiuridin', ""2'-Deoxy-5-iodouridine"", 'Herplex', 'IUDR', 'Idoxene', 'Stoxil', ""(+)-5-Iodo-2'-deoxyuridine"", 'IDUR', 'Idoxuridinum', 'Iduridin', 'Kerecid', 'Virudox', 'Allergan 211', '5IUDR', 'Dendrid', 'Idoxuridina', '5-IUDR', 'Antizona', 'Heratil', 'Iododeoxyuridine', 'Allergan 201', 'IDU', '5-Iodouracil deoxyriboside', 'Idossuridina [DCIT]', 'IdUrd', 'Allergan-211', '1-(2-Deoxy-beta-D-ribofuranosyl)-5-iodouracil', 'Idossuridina', 'Spectanefran', 'Iduviran', 'Idexur', 'Idulea', 'Idu Oculos', ""1beta-D-2'-Deoxyribofuranosyl-5-iodouracil"", 'SK&F-14287', ""1-beta-D-2'-Deoxyribofuranosyl-5-iodouracil"", 'Idoxuridinum [INN-Latin]', '5-Iodo-deoxyuridine', 'Idoxuridina [INN-Spanish]', '5IdU', 'NSC-39661', 'SKF 14287', 'CCRIS 2827', 'SK&F 14287', ""URIDINE, 2'-DEOXY-5-IODO-"", 'CHEBI:147675', 'EINECS 200-207-8', 'UNII-LGP81V5245', 'BRN 0030397', 'DTXSID2045238', 'AI3-50861', 'HSDB 7479', 'LGP81V5245', '1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidine-2,4(1H,3H)-dione', 'MFCD00134656', 'NSC 39661', 'Uracil, 5-iodo-1-(2-deoxy-beta-D-ribofuranosyl)-', ""Uridine, 5-iodo-2'-deoxy-"", 'DTXCID0025238', ""2'-DESOXY-5-IODOURIDINE"", '4-24-00-01235 (Beilstein Handbook Reference)', 'ID2', 'Idoxuridine [USAN:USP:INN:BAN:JAN]', 'Iduoculos', 'Idoxuridinum (INN-Latin)', 'Idoxuridina (INN-Spanish)', 'C9H11IN2O5', 'IDOXURIDINE (MART.)', 'IDOXURIDINE [MART.]', 'IDOXURIDINE (USP-RS)', 'IDOXURIDINE [USP-RS]', 'IDOXURIDINE (EP MONOGRAPH)', 'IDOXURIDINE (USP IMPURITY)', 'IDOXURIDINE [EP MONOGRAPH]', 'IDOXURIDINE [USP IMPURITY]', 'IDOXURIDINE (USP MONOGRAPH)', 'IDOXURIDINE [USP MONOGRAPH]', '5-Iododesoxyuridine', 'Herpes-Gel', 'Idoxuridine (USAN:USP:INN:BAN:JAN)', '5 Iododeoxyuridine', 'SR-05000001510', ""5 Iodo 2' deoxyuridine"", 'Idoxurudine', '(+)-5-Iodo-2-deoxyuridine', 'CAS-54-42-2', 'NCGC00016243-01', 'Dendrid (TN)', ""5-iodo-2'deoxyuridine"", 'HERPLEX (TN)', 'IDOXURIDINE [MI]', 'Prestwick3_000018', 'ALLERGAN211', 'IDOXURIDINE [INN]', 'IDOXURIDINE [JAN]', 'IDOXURIDINE [HSDB]', 'CHEMBL788', 'Epitope ID:138107', 'IDOXURIDINE [VANDF]', ""5-I-2'-dUrd"", 'SCHEMBL3683', '5-Iodo-2 inverted exclamation marka-deoxyuridine', 'BSPBio_000055', 'IDOXURIDINE [WHO-DD]', 'IDOXURIDINE [WHO-IP]', 'MLS002154175', '5-IODO-2-DEOXYURIDINE', 'BPBio1_000061', 'Idoxuridine (JP17/USP/INN)', 'SCHEMBL15850897', 'D06BB01', 'IDOXURIDINE [ORANGE BOOK]', 'J05AB02', 'S01AD01', 'XQFRJNBWHJMXHO-RRKCRQDMSA-N', 'HMS2090M10', 'HMS2095C17', 'HMS2230E10', 'HMS3712C17', 'BCP29428', 'HY-B0307', 'IDOXURIDINUM [WHO-IP LATIN]', '5-IUdR; IDU; IdUrd; Idoxuridine', 'Tox21_110324', 'BDBM50370388', 's1883', 'AKOS015920431', 'Tox21_110324_1', 'AC-8219', 'CCG-220018', 'DB00249', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione', 'SMP2_000072', 'NCGC00179673-01', 'NCGC00179673-03', 'NCGC00179673-05', 'AS-13469', 'BP-58646', 'SMR001233472', 'Idoxuridine 100 microg/mL in Acetonitrile', ""5-Iodo-2'-deoxyuridine, >=99% (HPLC)"", 'I0258', 'SW198484-2', '1-(2-Deoxy-ss -D-ribofuranosyl)-5-iodouracil', 'D00342', 'Q409765', 'J-009907', 'J-700180', 'SR-05000001510-1', 'SR-05000001510-3', 'SR-05000001510-4', 'BRD-K76634210-001-14-7', 'Idoxuridine, European Pharmacopoeia (EP) Reference Standard', 'Idoxuridine, United States Pharmacopeia (USP) Reference Standard', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidine-2,4-dione', ""(+)-5-Iodo-2'-deoxyuridine, 98%"", 'DB-009133', '5-Iodo-2′-deoxyuridine; 5-IUdR; IdUrd', 'idoxuridine', 'Idoxuridine', '54-42-2']"	353.971269	0.58168	negative	mcebio	pluskal_mce_1D3_G20_id
VHFGEBVPHAGQPI-LXKZPTCJSA-N	VHFGEBVPHAGQPI	CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4c(c(O)cc(O)c4)-c4c(O)ccc3c4)C(OC3CC(C)(N)C(O)C(C)O3)c3cc(Cl)c(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2c(Cl)cc(cc2)C1O	CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4c(c(O)cc(O)c4)-c4c(O)ccc3c4)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3cc(Cl)c(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2c(Cl)cc(cc2)[C@H]1O	Oritavancin	"['Oritavancin', '171099-57-3', 'LY333328', 'Chlorobiphenyl-chloroeremomycin', 'Oritavancin [INN]', 'LY-333328', 'UNII-PUG62FRZ2E', 'PUG62FRZ2E', 'CHEBI:82699', 'LY 333328', 'DTXSID20897570', ""(4''R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-N3''-(p-(p-chlorophenyl)benzyl)vancomycin"", 'ORITAVANCIN (MART.)', 'ORITAVANCIN [MART.]', ""(4''R)-22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(3'')-((4'-chloro(1,1'-biphenyl)-4-yl)methyl)vancomycin"", 'CHEMBL1688530', 'oritavancina', 'oritavancine', 'oritavancinum', 'Orita-vancin', 'C12034', 'ORITAVANCIN [MI]', 'ORITAVANCIN [VANDF]', 'ORITAVANCIN [WHO-DD]', 'Oritavancin(LY-333328)', 'Oritavancin; LY-333328', 'SCHEMBL9947049', 'GTPL10877', 'J01XA05', 'VHFGEBVPHAGQPI-LXKZPTCJSA-N', 'BDBM513037', 'DTXCID701326917', 'EX-A2372', 'AKOS032944863', 'DB04911', 'NCGC00485478-01', 'NCGC00485478-02', 'Q7102878', ""(4''R)-22-O-(3-AMINO-2,3,6-TRIDEOXY-3-C-METHYL-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)-N(SUP 3)''-(P-(P-CHLOROPHENYL)BENZYL)VANCOMYCIN"", ""(4''R)-22-O-(3-AMINO-2,3,6-TRIDEOXY-3-C-METHYL-alpha-L-ARABINO-HEXOPYRANOSYL)-N(SUP 3)''-(P-(P-CHLOROPHENYL)BENZYL)VANCOMYCIN"", ""(4'R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(sup 3)' -(p-(p-chlorophenyl)benzyl)vancomycin"", ""VANCOMYCIN, 22-O-(3-AMINO-2,3,6-TRIDEOXY-3-C-METHYL-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)-N3''-((4'-CHLORO(1,1'-BIPHENYL)-4-YL)METHYL)-, (4''R)-"", ""VANCOMYCIN, 22-O-(3-AMINO-2,3,6-TRIDEOXY-3-C-METHYL-alpha-L-ARABINO-HEXOPYRANOSYL)-N3''-((4'-CHLORO(1,1'-BIPHENYL)-4-YL)METHYL)-, (4''R)-"", 'Kimyrsa', '192564-14-0', 'Oritavancin (diphosphate)', 'Oritavancin diphosphate', 'Orbactiv', 'LY333328 diphosphate', 'oritavancin phosphate', 'LY 333328 diphosphate', 'Oritavancin diphosphate [USAN]', 'VL1P93MKZN', 'LY-333328 DIPHOSPHATE', 'Nuvocid', 'LY 333328 pound>>Oritavancin (phosphate)', 'Oritavancin diphosphate (USAN)', 'UNII-VL1P93MKZN', 'Orbactiv (TN)', 'oritavancin bisphosphate', 'CHEMBL3989766', 'CHEBI:83305', 'HY-B1831A', 'DTXSID901027688', 'ORITAVANCIN DIPHOSPHATE [MI]', 'ORITAVANCIN PHOSPHATE [MART.]', 'CS-5054', 'ORITAVANCIN DIPHOSPHATE [VANDF]', 'ORITAVANCIN DIPHOSPHATE [WHO-DD]', 'AC-32605', 'Oritavancin DiphosphateLY333328, Orbactiv', 'ORITAVANCIN DIPHOSPHATE [ORANGE BOOK]', 'D05271', 'F85283', 'Q27156742', ""(4''R)-22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(3'')-((4'-chloro(1,1'-biphenyl)-4-yl)methyl)vancomycin phosphate(1:2)"", ""(4''R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(sup 3'')-((4'-chloro(1,1'-biphenyl)-4-yl)methyl)vancomycin phosphate(1:2) (salt)"", ""(4'R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(sup 3)'-((4'-chloro(1,1'-biphenyl)-4-yl)methyl)vancomycin phosphate (1:2) (salt)"", ""(4'R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(sup 3)'-(p-(p-chlorophenyl)benzyl)vancomycin phosphate (1:2) (salt)"", '(4R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-N3-(p-(p-chlorophenyl)benzyl)vancomycin diphosphate', ""VANCOMYCIN, 22-O-(3-AMINO-2,3,6-TRIDEOXY-3-C-METHYL-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)-N3''-((4'-CHLORO(1,1'-BIPHENYL)-4-YL)METHYL)-, (4''R)-, PHOSPHATE (1:2)"", ""VANCOMYCIN, 22-O-(3-AMINO-2,3,6-TRIDEOXY-3-C-METHYL-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)-N3''-((4'-CHLORO(1,1'-BIPHENYL)-4-YL)METHYL)-, (4''R)-, PHOSPHATE (1:2) (SALT)"", 'Oritavancin', 'Oritavancin (diphosphate)', '192564-14-0']"	1790.564106	-0.2923800000000322	missing	mcebio	pluskal_mce_1D3_G20_id
BCIWKKMTBRYQJU-INIZCTEOSA-N	BCIWKKMTBRYQJU	CCCCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1	CCCCCCC[C@H](O)CC(=O)CCc1cc(OC)c(O)cc1	8-Gingerol	['8-Gingerol', '23513-08-8', '(8)-Gingerol', '[8]-Gingerol', '(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanone', 'UNII-LB0IJB138K', 'LB0IJB138K', '(5s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one', '(S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one', 'CHEMBL1095671', 'CHEBI:81133', '(S)-(+)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanone', 'DTXSID20178078', '3-Dodecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-(+)-', 'MFCD00877794', '3-Dodecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (5S)-', 'SCHEMBL16488703', 'DTXCID50100569', 'HMS3887A05', '[8]-Gingerol, analytical standard', 'HY-N0447', 'BDBM50317426', 's9434', '[8]-Gingerol, >=95% (HPLC)', 'AKOS025311538', 'CCG-267732', 'AC-34322', 'AS-71132', '8-GINGEROL (CONSTITUENT OF GINGER)', 'CS-0008980', '3,3-DIMETHOXYESTR-5(10)-ENE-17BOL', 'C17495', '8-GINGEROL (CONSTITUENT OF GINGER) [DSC]', 'Q-100299', 'Q27155091', '(5s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl) dodecan-3-one', 'A14476', '8-Gingerol', '8-Gingerol', '23513-08-8']	322.214409	3.0344700000000016	missing	mcebio	pluskal_mce_1D3_G20_id
ORXQGKIUCDPEAJ-YRNVUSSQSA-N	ORXQGKIUCDPEAJ	COc1c(C(=O)C=Cc2ccc(O)cc2)c(O)c(CC=C(C)C)c(O)c1	COc1c(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c(O)c1	Xanthohumol	"['Xanthohumol', '6754-58-1', '569-83-5', '1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', 'Xantho-flav', '(E/Z)-Xanthohumol', '(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one', 'T4467YT1NT', 'CHEBI:66331', 'Xanthohumol(Random Configuration)', ""2',4,4'-trihydroxy-6'-methoxy-3'-prenylchalcone"", '1-(2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one', '(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one', '(E)-1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', '(E)-1-(2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one', '2-Propen-1-one, 1-(2,4-hydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-, (E)-', 'UNII-T4467YT1NT', 'Xanthohumol?', 'MFCD00210576', '1-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one', 'Xanthohumol from hop (Humulus lupulus)', 'XANTHOHUMOL [INCI]', 'SCHEMBL143683', 'CHEMBL253896', 'MEGxp0_000104', 'Xanthohumol(RandomConfiguration)', 'ACon1_001634', 'CHEBI:94745', 'HY-N1067A', 'DTXSID00893171', 'HMS3886H19', 'BCP18498', 'BDBM50384998', 'LMPK12120294', 's7889', 'AKOS016010098', 'AKOS040762512', 'CCG-268086', 'DB15359', '(E)-1-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)propenone', 'SMP2_000278', 'NCGC00180304-01', '(2E)-1-(2,4-DIHYDROXY-6-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE', 'AC-31276', 'BS-17392', 'TS-10147', '1ST166072', 'CS-0159153', 'X0068', 'A867246', 'Q408088', 'BRD-K77390737-001-01-6', 'Q27166535', 'Xanthohumol, primary pharmaceutical reference standard', 'Xanthohumol from hop (Humulus lupulus), >=96% (HPLC)', '1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one', '2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-', 'InChI=1/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7', '(2E)-1-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one', 'XANTHOHUMO', ""2',4,4'-Trihydroxy-3'-prenyl-6'-methoxychalcone"", 'Xanthohumol', 'Xanthohumol', '6754-58-1']"	354.146724	2.20303	positive	mcebio	pluskal_mce_1D3_G20_id
NHXVGMQFCYBLTL-ZWNOBZJWSA-N	NHXVGMQFCYBLTL	Cn1ncc(NC(=O)c2c(N)sc(-c3c(F)cccc3F)n2)c1N1CCC(N)C(F)CC1	Cn1ncc(NC(=O)c2c(N)sc(-c3c(F)cccc3F)n2)c1N1CC[C@@H](N)[C@H](F)CC1	GDC-0339	['GDC-0339', '1428569-85-0', 'GDC0339', '2PRJ7DX38T', 'UNII-2PRJ7DX38T', '5-amino-N-[5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide', '5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide', '5-Amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide', '5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide', 'KUV', 'CHEMBL3648680', 'SCHEMBL14801965', 'GTPL12708', 'BDBM110706', 'NSC791495', 'AKOS030526516', 'CS-4775', 'NSC-791495', 'compound 16 [PMID: 30715878]', 'HY-16976', 'MS-28574', 'F85249', 'US8614206, 139', '5-amino-N-{5-[(4r,5r)-4-amino-5-fluoro-1-azepanyl]-1-methyl-1h-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide', 'GDC-0339', 'GDC-0339', '1428569-85-0']	465.155864	1.34534	positive	mcebio	pluskal_mce_1D3_G20_id
VWOIKFDZQQLJBJ-DTQAZKPQSA-N	VWOIKFDZQQLJBJ	CCCCCOc1ccccc1C(=CSC)n1ccnc1	CCCCCOc1ccccc1/C(=C\SC)n1ccnc1	Neticonazole	['Neticonazole', '130726-68-0', 'Neticonazolum', 'Neticonazol', 'Neticonazole [INN]', '1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole', 'KVL61ZF9UO', 'DTXSID4057633', '1H-Imidazole, 1-[(1E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]-', 'Atolant', '(E)-1-(2-(Methylthio)-1-(o-(pentyloxy)phenyl)vinyl)imidazole', '(E)-1-(2-(Methylthio)-1-(2-(pentyloxy)phenyl)vinyl)-1H-imidazole', 'Neticonazolum [INN-Latin]', 'UNII-KVL61ZF9UO', 'Neticonazol [INN-Spanish]', 'starbld0000898', 'NETICONAZOLE [MI]', 'NETICONAZOLE [WHO-DD]', 'SCHEMBL150662', 'CHEMBL2107447', 'DTXCID5031422', 'CHEBI:135281', 'VWOIKFDZQQLJBJ-DTQAZKPQSA-N', 'EX-A5742', 'Tox21_113705', 'AKOS040754591', 'NCGC00249929-01', 'MS-24367', 'HY-106541', 'CAS-130726-68-0', 'CS-0026017', 'S5080', 'G12783', 'A888679', 'Q6999726', '1-{(E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazole', '130773-02-3', 'Neticonazole (hydrochloride)', 'neticonazole hydrochloride', 'Neticonazole hydrochloride [JAN]', 'PKF582ZH6P', 'SS-717', '1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;hydrochloride', '1-[2-METHYLSULFANYL-1-(2-PENTOXYPHENYL)ETHENYL]IMIDAZOLE HYDROCHLORIDE', 'Neticonazole hydrochloride (JAN)', 'SS717', 'UNII-PKF582ZH6P', 'Newral', 'Atolant (TN)', '(E)-(1-(2-Pentyloxyphenyl)-1-imidazolyl-2-methylthio)ethylene hydrochloride', '(E)-1-(2-(Methylthio)-1-(2-(pentyloxy)phenyl)ethenyl)-1H-imidazole monohydrochloride', 'SCHEMBL36681', 'CHEBI:31900', '(E)-1-(2-(Methylthio)-1-(2-(pentyloxy)phenyl)vinyl)-1H-imidazole hydrochloride', 'SS 717', 'AKOS037515631', 'CCG-267906', 'NETICONAZOLE HYDROCHLORIDE [MI]', '1H-Imidazole, 1-(2-(methylthio)-1-(2-(pentyloxy)phenyl)ethenyl)-, monohydrochloride, (E)-', 'BS-15159', 'NETICONAZOLE HYDROCHLORIDE [MART.]', 'NETICONAZOLE HYDROCHLORIDE [WHO-DD]', 'HY-128365', 'CS-0099200', 'S4878', 'D01620', 'Q27286599', '1-((E)-1-(2-AMOXYPHENYL)-2-(METHYLTHIO)VINYL)IMIDAZOLE HYDROCHLORIDE', '1-{(E)-2-(methylsulfanyl)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazol-3-ium chloride', '1-{(E)-2-(methylsulfanyl)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazole hydrochloride', '1-{(E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazol-3-ium chloride', '1-{(E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazole hydrochloride', 'Neticonazole', 'Neticonazole (hydrochloride)', '130773-02-3']	302.145284	4.144680000000003	positive	mcebio	pluskal_mce_1D3_G20_id
FKRSSPOQAMALKA-CUPIEXAXSA-N	FKRSSPOQAMALKA	COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C	Daclatasvir	"['Daclatasvir', '1009119-64-5', 'Daclatasvir (BMS-790052)', 'BMS-790052', 'Daklinza', '1214735-16-6', 'EBP 883', 'BMS 790052', 'Daclatasvir [USAN]', 'BMS790052', 'methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'CHEBI:82977', 'EBP-883', 'Daclatasvir (USAN)', ""Carbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester"", ""Carbamic acid, N,N'-((1,1'-biphenyl)-4,4'-diylbis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester"", ""Dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dica"", ""methyl N-[(2S)-1-[(2S)-2-[5-(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate"", 'LI2427F9CI', 'methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate', 'DACLATASVIR [MI]', 'DACLATASVIR [INN]', 'DACLATASVIR [WHO-DD]', ""dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(4,4'-(biphenyl-4,4'-diyl)bis(1H-imidazole-4,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate"", 'MLS006011140', 'EBP883', 'SCHEMBL2756027', 'CHEMBL2023898', 'SCHEMBL17897804', 'GTPL11266', 'EX-A410', 'BDBM627982', 'DTXSID901026404', 'AMY36655', ""dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate"", ""Dimethyl N,N'-(biphenyl-4,4'-diylbis{1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)})dicarbamate"", 'BDBM50387084', 'MFCD17129086', 's1482', 'AKOS030524262', 'CCG-270425', 'CS-0588', 'DB09102', 'CVD-0019437', 'NCGC00346533-07', 'NCGC00346533-09', 'AC-28958', 'AS-75298', 'HY-10466', 'SMR004702917', 'NS00072904', 'SW219754-1', 'D10065', 'EN300-27736661', 'J-520204', 'Q5207712', ""Dimethyl ((2S,2'S)-((2S,2'S)-([1,1'-biphenyl]-4,4'-diylbis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-1,2-diyl))dicarbamate"", ""DIMETHYL N,N'-((1,1'-BIPHENYL)-4,4'-DIYLBIS(1H-IMIDAZOLE-5,2-DIYL-((2S)-PYRROLIDINE-2,1-DIYL)((1S)-3-METHYL-1-OXOBUTANE-1,2-DIYL)))DICARBAMATE"", ""methyl ((S)-1-((S)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate"", ""methyl [(2s)-1-{(2s)-2-[4-(4'-{2-[(2s)-1-{(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1h-imidazol-4-yl}-4-biphenylyl)-1h-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate"", ""methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate"", ""Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate"", 'methyl-N-[(2s)-1-[(2s)-2-[5-[4-[4-[2-[(2s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl] pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1himidazol-2-yl]pyrrolidin-1-yl]3-methyl-1-oxobutan-2-yl]carbamate', 'Daclatasvir dihydrochloride', '1009119-65-6', 'Daclatasvir (dihydrochloride)', 'daclatasvir hydrochloride', 'BMS-790052 dihydrochloride', 'Daclatasvir 2HCl', 'BMS 790052-05', 'BMS-790052-05', 'CHEBI:83800', 'Daclatasvir dihydrochloride (USAN)', 'Daclatasvir dihydrochloride [USAN]', 'Daclatasvir dihydrochloride (BMS-790052)', ""Dimethyl N,N'-(biphenyl-4,4'-diylbis(1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)))dicarbamate dihydrochloride"", 'methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride', 'Daclatasvir hydrochloride (JAN)', 'DACLATASVIR HYDROCHLORIDE [JAN]', ""Carbamic acid, N,N'-((1,1'-biphenyl)-4,4'-diylbis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, c,c'-dimethyl ester, hydrochloride (1:2)"", '50ZO25C11D', 'Daklinza (TN)', 'Daclatasvir Digydrochloride', 'CHEMBL2303621', 'SCHEMBL17870647', 'BMS 790052 (di HClsalt)', 'DTXSID201027744', 'MFCD25541736', 's5062', 'CCG-270504', 'CS-0270', 'DACLATASVIR DIHYDROCHLORIDE [MI]', 'AC-28423', 'AS-75330', 'HY-10465', 'DACLATASVIR DIHYDROCHLORIDE [WHO-DD]', 'D10105', 'DACLATASVIR DIHYDROCHLORIDE [ORANGE BOOK]', 'Q27157239', 'Z3247611631', ""dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate dihydrochloride"", ""Dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate dihydrochloride"", ""Methyl ((S)-1-((S)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate dihydrochloride"", ""methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate dihydrochloride"", ""METHYL N-((2S)-1-((2S)-2-(5-(4-(4'-(2-((2S)-1-((2S)-2-(METHOXYCARBONYLAMINO)-3-METHYLBUTANOYL)PYRROLIDIN-2-YL)-1H-IMIDAZOL-5-YL)PHENYL)PHENYL)-1H-IMIDAZOL-2-YL)PYRROLIDIN-1-YL)-3-METHYL-1-OXOBUTAN-2-YL)CARBAMATE DIHYDROCHLORIDE"", ""methyl N-[(2S)-1-[(2S)-2-[5-(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate dihydrochloride"", 'BMS-790052 (dihydrochloride); EBP 883 (dihydrochloride)', 'Daclatasvir', 'Daclatasvir (dihydrochloride)', '1009119-65-6']"	738.385331	4.972520000000003	positive	mcebio	pluskal_mce_1D3_G20_id
MMOXZBCLCQITDF-UHFFFAOYSA-N	MMOXZBCLCQITDF	CCN(CC)C(=O)c1cccc(C)c1	CCN(CC)C(=O)c1cccc(C)c1	Diethyltoluamide	['Diethyltoluamide', 'DEET', '134-62-3', 'N,N-Diethyl-3-methylbenzamide', 'N,N-Diethyl-m-toluamide', 'Diethyl toluamide', 'Metadelphene', 'Delphene', 'Dieltamid', 'Flypel', '3-Methyl-N,N-diethylbenzamide', 'Benzamide, N,N-diethyl-3-methyl-', 'Detamide', 'Autan', 'm-Delphene', 'Repudin-Special', 'Repel', 'M-Det', 'Naugatuck DET', 'm-DETA', 'Repper-DET', 'm-Toluic acid diethylamide', 'Muscol', 'Diethyl-m-toluamide', 'N,N-Diethyl-meta-toluamide', 'Diethyltoluamidum', 'Repper DET', 'Amincene C-EM', 'Dietiltoluamida', 'Mgk diethyltoluamide', 'Amincene C 140', 'm-Toluamide, N,N-diethyl-', 'Bepper DET', 'DETA-20', 'DET (insect repellant)', 'ENT 22542', 'N,N-diethyl-3-methyl-benzamide', 'NSC 33840', 'Caswell No. 346', 'Oristar deet', 'ENT 20,218', 'CCRIS 6018', 'HSDB 1582', 'UNII-FB0C1XZV4Y', 'FB0C1XZV4Y', 'AI 3-22542', 'EINECS 205-149-7', 'NSC-33840', 'Off!', 'EPA Pesticide Chemical Code 080301', 'Diethyltoluamidum [INN-Latin]', 'Dietiltoluamida [INN-Spanish]', 'BRN 2046711', 'CHEBI:7071', 'N,n-diethyl 3-methyl benzamide', 'Deet n,n-diethyl-meta-toluamide', 'DTXSID2021995', 'Off', 'ENT-20218', 'ENT-22542', 'MFCD00009046', 'DEET;N,N-Diethyl-m-toluamide', 'DTXCID601995', 'DEET 10 microg/mL in Methanol', 'Diethyltoluamide [USP:INN:BAN]', 'DEET 100 microg/mL in Methanol', 'NCGC00091219-02', 'N,N-Diethyl-3-Methyl-d3-benzaMide--d4', 'A.I. 3-22542', 'Diethyltoluamidum (INN-Latin)', 'Dietiltoluamida (INN-Spanish)', 'DIETHYLTOLUAMIDE (MART.)', 'DIETHYLTOLUAMIDE [MART.]', 'DIETHYLTOLUAMIDE (USP-RS)', 'Diethyltoluamide (USP:INN:BAN)', 'DIETHYLTOLUAMIDE [USP-RS]', 'DIETHYLTOLUAMIDE (USP MONOGRAPH)', 'DIETHYLTOLUAMIDE [USP MONOGRAPH]', 'CAS-134-62-3', 'SMR000777931', 'N,N Diethyltoluamide', 'N,N-Diethyl-m-toluamide, analytical standard', 'N,N Diethyl m toluamide', 'N,N Diethyl 3 methylbenzamide', 'DE3', 'Spectrum_001989', '3n7h', '(N,N-diethyltoluamide)', 'm-Toluamide,N-diethyl-', 'MOSQUITO BUG OFF', 'n,n-diethyl m-toluamide', 'n-diethyl-meta-toluamide', 'DEET-(diethyl-d10)', 'Spectrum2_001072', 'Spectrum4_000439', 'Spectrum5_002076', 'Diethyltoluamidum (Latin)', 'N,N-Diethyl-meta-toluamide and other isomers', 'DEET, analytical standard', 'DEET [MI]', 'Diethyltoluamide (USP/INN)', 'Pesticide Code: 080301', 'SCHEMBL29976', 'KBioGR_000798', 'KBioSS_002555', 'n,n-diethyl-m-methylbenzamide', 'MLS001333179', 'MLS001333180', 'MLS002207091', 'MLS002415750', 'DIETHYLTOLUAMIDE [INN]', 'DivK1c_000157', 'SPECTRUM1601020', 'SPBio_001084', 'Benzamide,N-diethyl-3-methyl-', 'DEET-DI ETHYL TOLUAMIDE', 'DIETHYLTOLUAMIDE [HSDB]', 'CHEMBL1453317', 'DIETHYL TOLUAMIDE [INCI]', 'N,N-DIETHYL-M-TOLYLAMIDE', 'HMS500H19', 'KBio1_000157', 'KBio2_002546', 'KBio2_005114', 'KBio2_007682', 'DIETHYLTOLUAMIDE [WHO-DD]', 'DIETHYLTOLUAMIDE [WHO-IP]', 'P03BX01', 'NINDS_000157', 'WLN: 2N2 & VR C1', 'DTXSID001014729', 'HMS2094E11', 'HMS2231H11', 'HMS3372F07', 'Pharmakon1600-01601020', 'HY-B0978', 'NSC33840', 'INSECT REPELLENT INSECT BLOCK', 'Tox21_111103', 'Tox21_201980', 'Tox21_300917', 'ENT 20218', 'NSC759564', 's4521', 'AKOS003852835', 'N,N-Diethyl-3-methylbenzamide, 97%', 'N,N-Diethyl-3-methylbenzamide, DEET', 'Tox21_111103_1', 'CCG-213639', 'CS-4468', 'DB11282', 'ENT 22,542', 'NSC-759564', 'DIETHYLTOLUAMIDUM [WHO-IP LATIN]', 'IDI1_000157', 'NCGC00091219-01', 'NCGC00091219-03', 'NCGC00091219-04', 'NCGC00091219-05', 'NCGC00091219-06', 'NCGC00091219-08', 'NCGC00254820-01', 'NCGC00259529-01', 'AC-11315', 'DEET, PESTANAL(R), analytical standard', 'DS-13831', 'SY048762', 'SBI-0051886.P002', 'D0097', 'NS00000221', 'EN300-15589', 'D02379', 'AB00052406_06', 'DEET N,N-DIETHYL-META-TOLUAMIDE [VANDF]', 'Q408389', 'SR-05000001887', 'Q-200984', 'SR-05000001887-1', 'BRD-K94080537-001-05-5', 'Z31723661', 'Diethyltoluamide, United States Pharmacopeia (USP) Reference Standard', '94271-03-1', 'Diethyltoluamide (DEET)', 'DB-042245', 'FT-0629479', 'FT-0665567', 'DEET; N,N-Diethyl-m-toluamide', 'Diethyltoluamide', 'Diethyltoluamide', '134-62-3']	191.131014	2.3676000000000004	positive	mcebio	pluskal_mce_1D3_G21_id
RNIADBXQDMCFEN-IWVLMIASSA-N	RNIADBXQDMCFEN	C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	meclocycline	['meclocycline', '2013-58-3', 'Meclociclina', 'Meclocyclinum', 'GS-2989', '23Q8M2HE6S', '7-Chloro-6-methylene-5-oxytetracycline', '7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide', '7-Cloro-6-metilene-5-ossitetraciclina', '(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'Meclociclina [Italian]', 'NSC-78502', 'Meclocyclinum [INN-Latin]', 'Meclociclina [INN-Spanish]', 'Meclocycline [USAN:INN:BAN]', 'Meclocycline [USAN]', 'EINECS 217-938-3', 'NSC 78502', 'UNII-23Q8M2HE6S', '7-Cloro-6-metilene-5-ossitetraciclina [Italian]', 'GS 2989;NSC 78502', 'MECLOCYCLINE [MI]', 'Meclocycline (USAN/INN)', 'MECLOCYCLINE [INN]', 'meclocycline-sulfosalicylate', 'SCHEMBL3445', 'MECLOCYCLINE [MART.]', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-', 'MECLOCYCLINE [WHO-DD]', 'SCHEMBL1650332', 'CHEMBL1237124', 'DTXSID4048567', 'SCHEMBL12841672', 'SCHEMBL23247761', 'HY-B1366A', 'CHEBI:135772', 'GGQJXCQBBONZFX-IWVLMIASSA-N', 'DB13092', 'PD132477', 'SBI-0051646.P002', 'CS-0013659', 'NS00011894', 'D02476', 'AB00053598_03', 'AB00053598_04', 'J-013043', 'Q6804827', '(4S, 4aR, 5S, 5aR, 12aR)-7-chloro-4-(dimethylamino)-1, 5, 10, 11, 12a-pentahydroxy-6-methylidene-3, 12-dioxo-4, 4a, 5, 5a-tetrahydrotetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 7-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYLENE-1,11-DIOXO-, (4S-(4A,4A.ALPHA.,5A,5A.ALPHA.,12A.ALPHA.))-', '73816-42-9', 'Meclocycline (Sulfosalicylate Salt)', 'Meclocycline sulfosalicylate', 'Mecloderm', 'Meclan', 'Meclocycline sulfosalicylate salt', 'Meclutin', 'Meclan Cream', 'Meclocycline 5-sulfosalicylate', 'Meclocyline sulfosalicylate', 'NSC-757831', '46VZA7RX2B', 'DTXSID5045596', 'SNX-1012', '(4S,4aR,5S,5aR,12aS)-7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide mono(5-sulfosalicylate) (salt)', '(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfobenzoic acid', 'SR-05000001668', 'Meclocycline sulfosalicylate [USAN]', 'EINECS 277-614-2', 'UNII-46VZA7RX2B', 'NCGC00017134-01', 'Prestwick_588', 'CAS-73816-42-9', 'Meclan (TN)', 'Meclocycline sulfosalicylate [USAN:USP]', 'Spectrum_001330', 'Prestwick0_000456', 'Prestwick1_000456', 'Prestwick2_000456', 'Spectrum2_001405', 'Spectrum3_000919', 'Spectrum4_001018', 'Spectrum5_001522', 'KBioGR_001515', 'KBioSS_001810', 'DivK1c_000585', 'SCHEMBL193563', 'SPECTRUM1501118', 'SPBio_001450', 'SPBio_002471', 'CHEMBL261772', 'DTXCID3025596', 'SCHEMBL23359126', 'HMS501N07', 'KBio1_000585', 'KBio2_001810', 'KBio2_004378', 'KBio2_006946', 'KBio3_001898', 'NINDS_000585', 'HMS1569K14', 'HMS1921F17', 'HMS2092D11', 'Pharmakon1600-01501118', 'Meclocycline sulfosalicylate (USP)', 'BCP19781', 'HY-B1366', 'Tox21_110794', 'CCG-39023', 'NSC757831', 'AKOS026749854', 'AKOS030254832', 'NSC 757831', 'IDI1_000585', '(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide,2-hydroxy-5-sulfobenzoic acid', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-, mono(2-hydroxy-5-sulfobenzoate) (salt)', 'MECLOCYLINE SULFOSALICYLATE [VANDF]', 'MECLOCYCLINE 5-SULFOSALICYLATE [MI]', 'MECLOCYCLINE SULFOSALICYLATE [MART.]', 'CS-0013107', 'MECLOCYCLINE SULFOSALICYLATE [USP-RS]', 'MECLOCYCLINE SULFOSALICYLATE [WHO-DD]', 'D02477', 'D94875', 'MECLOCYCLINE SULFOSALICYLATE [ORANGE BOOK]', 'MECLOCYCLINE SULFOSALICYLATE [USP IMPURITY]', 'SR-05000001668-1', 'SR-05000001668-3', 'Q27887916', '2-NAPHTHACENECARBOXAMIDE, 7-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYLENE-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,12A.ALPHA.))-, MONO(2-HYDROXY-5-SULFOBENZOATE) (SALT)', 'meclocycline', 'Meclocycline (Sulfosalicylate Salt)', '73816-42-9']	476.098643	-0.5129299999999999	both	mcebio	pluskal_mce_1D3_G21_id
QUIJNHUBAXPXFS-XLJNKUFUSA-N	QUIJNHUBAXPXFS	COc1c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1	COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1	Bedaquiline	['Bedaquiline', '843663-66-1', 'TMC207', 'TMC-207', 'R207910', 'TMC 207', 'AIDS-222089', 'bedaquilina', 'bedaquilinum', 'CHEBI:72292', 'HSDB 8217', '654653-93-7', 'Bedaquiline [USAN:INN]', 'UNII-78846I289Y', 'R 207910', 'R-207910', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'AIDS 222089', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol', '1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', '78846I289Y', 'DTXSID80903989', '843663-66-1 (free base)', 'MMV689758', '(alphaR,betaS)-rel-Bedaquiline', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol', '(alphaS,betaR)-6-bromo-alpha-[2-(dimethylamino)ethyl]-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-3-quinolineethanol', 'BDQ', 'compound 1a (PMID: 17496888)', 'compound 1a [PMID: 17496888]', '(1R,2S) 6-BROMO-ALPHA-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-ALPHA-(1-NAPHTHYL)-BETA-PHENYL-3-QUINOLINEETHANOL', '(1R,2S)-1-(6-Bromo-2-methoxy-3-quinolyl)-4-dimethylamino-2-(1-naphthyl)-1-phenyl-butan-2-ol', '(1R,2S)-1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-methyl-amino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', '3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaS,betaR)-', 'Bedaquiline [USAN]', 'C32H31BrN2O2', '(|AR,|AS)-rel-Bedaquiline', '(1R,2S)-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol', 'BQ1', '(aS,bR)-Bedaquiline', 'BEDAQUILINE [MI]', 'BEDAQUILINE [INN]', 'Bedaquiline (USAN/INN)', '(|AS,|AR)-Bedaquiline', 'BEDAQUILINE [VANDF]', 'BEDAQUILINE [WHO-DD]', 'SCHEMBL295482', 'CHEMBL376488', 'GTPL11171', 'J04AK05', 'DTXCID501331924', 'DTXSID101027810', 'cis-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'EX-A4133', 'BDBM50063995', 's5623', 'AKOS022186476', 'CCG-270030', 'DB08903', 'bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', 'NCGC00348215-01', 'NCGC00348215-03', 'NCGC00348215-04', '(1R,2S)-1-(6-BROMO-2-METHOXY-QUINOLIN-3-YL)-4-DIMETHYLAMINO-2-(3-FLUOROPHENYL)-1-PHENYL-BUTAN-2-OL', '3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaR,betaS)-rel-', 'AC-28385', 'HY-14881', 'NS00069910', 'D09872', 'SR-05000022473', 'J-500265', 'Q1257318', 'SR-05000022473-1', 'R403323; TMC207; R207910', '(1R)-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2(S)-(1-naphthyl)-1-phenylbutan-2-ol', '(1R,2S)-1-(6-BROMO-2-METHOXYQUINOLIN-3-YL)-4-(DIMETHYLAMINO)-2-(NAPHTHALEN-1-YL)-1- PHENYLBUTAN-2-OL', '1-(1R)-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(2S)-(naphthalen-1-yl)-1-phenyl-butan-2-ol', '1-(6-bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(3-fluorophenyl)-1-phenyl-butan-2-ol', '3-QUINOLINEETHANOL, 6-BROMO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-.ALPHA.-1-NAPHTHALENYL-.BETA.-PHENYL-, (.ALPHA.S,.BETA.R)-', '3-Quinolineethanol, 6-Bromo-Alpha-(2-(Dimethylamino)Ethyl)-2-Methoxy-Alpha-1-Naphthalenyl-Beta-Phenyl-, (Alpha-S,Beta-R)-', 'rel-(1R,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'Sirturo', 'MFCD22628872', '845533-86-0', 'Bedaquiline (fumarate)', 'Bedaquiline fumarate', 'R403323', 'Bedaquiline fumarate [USAN]', 'P04QX2C1A5', 'CHEBI:72295', '845533-86-0 (fumarate)', 'R-403323', 'R 403323', '(1R,2S)-1-(6-Bromo-2-methoxy-3-quinolyl)-4-dimethylamino-2-(1-naphthyl)-1-phenyl-butan-2-ol fumarate', 'UNII-P04QX2C1A5', 'Bedaquilinefumarate', 'Sirturo (TN)', 'CHEMBL2105700', 'SCHEMBL20496928', 'BEDAQUILINE FUMARATE [MI]', 'Bedaquiline fumarate; R403323', 'Bedaquiline fumarate (JAN/USAN)', 'BEDAQUILINE FUMARATE [JAN]', 'DTXSID401004837', 'EX-A2647', 'HY-14881A', 's4854', 'BEDAQUILINE FUMARATE [WHO-DD]', 'CCG-270358', 'AC-28750', 'AS-57710', 'BEDAQUILINE FUMARATE [ORANGE BOOK]', 'D09873', 'R403323;TMC207 fumarate;R207910 fumarate', 'Q27139886', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol bis[(2Z)-but-2-enedioate]', '(1R,2S)-1-(6-BROMO-2-METHOXYQUINOLIN-3-YL)-4-(DIMETHYLAMINO)-2-(NAPHTHALEN-1-YL)-1- PHENYLBUTAN-2-OL (2E)-BUT-2-ENEDIOATE SALT (1:1)', '(1R,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol fumarate', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;(E)-but-2-enedioic acid', '3-QUINOLINEETHANOL, 6-BROMO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-.ALPHA.-1-NAPHTHALENYL-.BETA.-PHENYL-, (.ALPHA.S,.BETA.R)-, (2E)-2-BUTENEDIOATE (1:1) (SALT)', '3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl- -phenyl-, (S,R)-, (2E)-2-butenedioate (1:1) (salt)', '6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate', 'R403323; TMC207 fumarate; R207910 fumarate', 'Bedaquiline', 'Bedaquiline (fumarate)', '845533-86-0']	554.15689	5.647120000000006	positive	mcebio	pluskal_mce_1D3_G21_id
ULGZDMOVFRHVEP-RWJQBGPGSA-N	ULGZDMOVFRHVEP	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	erythromycin	['erythromycin', '114-07-8', 'Erythromycin A', 'E-Mycin', 'Abomacetin', 'Erythromycinum', 'Emgel', 'Erymax', 'Ilotycin', 'Robimycin', 'Torlamicina', 'Eryderm', 'Erythro-Statin', 'Erythrocin', 'Erythromycin base', 'E-Glades', 'Ery-Tab', 'Erythromycine', 'Eritromicina', 'Erycette', 'Pantomicina', 'Erygel', 'Sansac', 'E-Base', 'Erythra-Derm', 'ERYC', 'Dumotrycin', 'Mephamycin', 'Ermycin', 'Eryacne', 'Stiemycin', 'Aknin', 'Erycen', 'Wemid', 'R-P Mycin', 'Eryc Sprinkles', 'Theramycin Z', 'Akne-Mycin', 'E-Solve 2', 'Ak-Mycin', 'Erythromast 36', 'T-Stat', 'Erytrociclin', 'Acneryne', 'Endoeritrin', 'Eritomicina', 'Eryacnen', 'Erydermer', 'Eryhexal', 'Erythroderm', 'Iloticina', 'Latotryd', 'Lederpax', 'Oftamolets', 'Pantoderm', 'Pantodrin', 'Pharyngocin', 'Primacine', 'Proterytrin', 'Stiemicyn', 'Tiprocin', 'Acnesol', 'Derimer', 'Deripil', 'Emuvin', 'Emycin', 'Erecin', 'Erisone', 'Erymed', 'Erysafe', 'Erytab', 'Erytop', 'Inderm', 'Mercina', 'Romycin', 'AustriaS', 'Eros', 'C-Solve-2', 'Ery-maxin', 'Erythro-Teva', 'Sans-acne', 'Erimycin-T', 'Ery-Diolan', 'Inderm Gel', 'Del-Mycin', 'Udima Ery Gel', 'Aknederm Ery Gel', 'Abboticin', 'Emu-Ve', 'Akne Cordes Losung', 'Eryc 125', 'Ilotycin T.S.', 'Skid Gel E', 'E-Mycin (base)', 'Emu-V', 'Ery-B', 'Ery-Tab (base)', 'E-Base (base)', 'ERYC (base)', 'erythromycin-A', 'A/T/S', 'Erythrogran', 'Erythroguent', 'Erythromid', 'Propiocine', 'Dotycin', 'Erycinum', 'Ilocaps', 'PCE Dispertab (base)', 'Erycin', 'Kesso-Mycin', 'Eryc-125', 'Eryc-250', 'Taimoxin-F', 'erythro', 'Oftalmolosa Cusi Eritromicina', 'Eritrocina', 'Staticin', 'Retcin', 'erthromycin', 'Sentry AQ mardel maracyn', 'Eritromicina [INN-Spanish]', 'Erythromycine [INN-French]', 'Erythromycinum [INN-Latin]', 'Benzamycin', 'MFCD00084654', 'CCRIS 9078', 'DTXSID4022991', 'UNII-63937KV33D', 'CHEBI:42355', 'HSDB 3074', 'EM-A', 'EINECS 204-040-1', 'NSC 55929', 'NSC-55929', 'PCE (ERYTHROMYCIN)', 'CHEMBL532', '63937KV33D', 'AI3-50138', 'DTXCID102991', 'J01FA01', 'EC 204-040-1', 'Erythromycin [USP:INN:BAN:JAN]', 'NSC55929', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', 'ERY', 'BENZAMYCIN COMPONENT ERYTHROMYCIN', 'Erythromycin C-13', 'Aknemycin', 'ERYTHROMYCIN COMPONENT OF BENZAMYCIN', 'Eritromicina (INN-Spanish)', 'Erythromycine (INN-French)', 'Erythromycinum (INN-Latin)', '8HPH7ND0LN', 'ERYTHROMYCIN (MART.)', 'ERYTHROMYCIN [MART.]', '(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione', 'Ilosone (estolate)', 'ERYTHROMYCIN (USP-RS)', 'ERYTHROMYCIN [USP-RS]', 'N-Methylerythromycin A', 'ERYTHROMYCIN (EP MONOGRAPH)', 'Erythromycin (USP:INN:BAN:JAN)', 'ERYTHROMYCIN [EP MONOGRAPH]', 'ERYTHROMYCIN (USP MONOGRAPH)', 'ERYTHROMYCIN [USP MONOGRAPH]', '643-22-1', 'Erythromycin, labeled with carbon-13', 'Staticin (TN)', 'Akne-mycin (TN)', 'Erygel (TN)', 'Eryc (TN)', 'T-stat (TN)', 'Pce (TN)', 'SR-05000001618', 'Spotex', 'ErythromycinBase', '82343-12-2', 'Gallimycin-36', 'NCGC00094670-01', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', 'CAS-114-07-8', 'Prestwick_205', '215031-94-0', 'Spectrum_000115', 'Spectrum_000659', 'ErythromycinBase Filmtab', 'Erythro-100 Injection', 'API E.M. Erythromycin', 'Erythromycin Base Filmtab', 'Prestwick3_000151', 'Spectrum2_000759', 'Spectrum2_001263', 'Spectrum4_000538', 'Spectrum5_001596', 'UNII-8HPH7ND0LN', 'ERYTHROMYCIN [MI]', 'E0751', 'Erythromycin A, B + C', 'Erythro-36, Erythro-Dry', 'ERYTHROMYCIN [INN]', 'ERYTHROMYCIN [JAN]', 'ERYTHROMYCIN [HSDB]', 'SCHEMBL2601', 'API E.M ERYTHROMYCIN', 'ERYTHROMYCIN [VANDF]', 'BSPBio_000282', 'BSPBio_002480', 'KBioGR_001175', 'KBioSS_000555', 'KBioSS_001139', 'MLS001066618', 'BIDD:GT0017', 'DivK1c_000294', 'DivK1c_000397', 'DivK1c_000702', 'ERYTHROMYCIN [WHO-DD]', 'ERYTHROMYCIN [WHO-IP]', 'SPECTRUM1500280', 'SPBio_000778', 'SPBio_001226', 'BPBio1_000312', 'GTPL1456', 'CHEBI:48923', 'Erythromycin (JP17/USP/INN)', 'HMS500O16', 'KBio1_000294', 'KBio1_000397', 'KBio1_000702', 'KBio2_000555', 'KBio2_001139', 'KBio2_003123', 'KBio2_003707', 'KBio2_005691', 'KBio2_006275', 'ERYTHROMYCIN [GREEN BOOK]', 'NINDS_000294', 'NINDS_000397', 'NINDS_000702', 'ERYTHROMYCIN [ORANGE BOOK]', 'HMS1920M04', 'HMS2091D05', 'HMS2095O04', 'HMS3712O04', 'Pharmakon1600-01500280', 'HY-B0220', 'RKL10096', 'Tox21_111311', 'Tox21_111869', 'Tox21_300515', 'BDBM50344942', 'CCG-38992', 'LMPK04000006', 'NSC756759', 'ERYTHROMYCINUM [WHO-IP LATIN]', 'Gallimycin Injection, Gallimycin-100', 'AKOS015895249', 'DB00199', 'NSC-756759', 'IDI1_000294', 'IDI1_000397', 'IDI1_000702', 'SMP1_000119', 'NCGC00179619-01', 'NCGC00179619-02', 'NCGC00179619-03', 'NCGC00254234-01', 'AC-12744', 'AC-12901', 'SMR000544946', 'Erythromycin, potency: >=850 mug per mg', 'Erythromycin, tested according to Ph.Eur.', 'SBI-0051368.P003', 'Erythromycin, N-demethyl-N-(methyl-11C)-', 'Erythromycin 1000 microg/mL in Acetonitrile', 'NS00000203', 'Erythromycin, meets USP testing specifications', 'C01912', 'D00140', 'E-3250', 'Erythromycin, plant cell culture tested, ~98%', 'AB00051981_09', 'AB00051981_10', 'Erythromycin, Biotechnology Performance Certified', 'Erythromycin estolate impurity, free erythromycin-', 'Q213511', 'SR-01000799155', 'Erythromycin, Antibiotic for Culture Media Use Only', 'Erythromycin, BioReagent, suitable for cell culture', 'SR-01000799155-2', 'SR-05000001618-1', 'SR-05000001618-2', 'BRD-K63550407-001-13-5', 'BRD-K63550407-028-03-9', 'Z2587996953', 'Erythromycin A, British Pharmacopoeia (BP) Reference Standard', 'Erythromycin A, European Pharmacopoeia (EP) Reference Standard', 'Erythromycin, United States Pharmacopeia (USP) Reference Standard', 'ERYTHROMYCIN ESTOLATE IMPURITY, FREE ERYTHROMYCIN [EP IMPURITY]', 'ERYTHROMYCIN ESTOLATE IMPURITY, FREE ERYTHROMYCIN- [USP IMPURITY]', 'Erythromycin, for microbiological assay, European Pharmacopoeia (EP) Reference Standard', 'Erythromycin, Pharmaceutical Secondary Standard; Certified Reference Material', '(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3-', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)', '[3R-(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)]-4-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]oxacyclotetradecane-2,10-dione', '7540-22-9', '(-)-ERYTHROMYCIN', 'NCI-C55674', '9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione', 'Erythromycines', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,', 'ACT03320', 'erythromycin', 'Erythromycin', '114-07-8']	733.461241	1.785600000000004	both	mcebio	pluskal_mce_1D3_G21_id
LPEPZBJOKDYZAD-UHFFFAOYSA-N	LPEPZBJOKDYZAD	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	flufenamic acid	"['flufenamic acid', '530-78-9', 'Arlef', 'Fluphenamic acid', 'Nichisedan', 'Achless', '2-((3-(Trifluoromethyl)phenyl)amino)benzoic acid', 'N-(3-Trifluoromethylphenyl)anthranilic acid', 'Flufacid', 'Fullsafe', 'Lanceat', 'Paraflu', 'Plostene', 'Tecramine', 'Parlef', 'Parlif', 'Surika', 'Flufenaminsaeure', 'Reumajust A', 'Acido flufenamico', '2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid', 'Ristogen', 'Sastridex', 'Ansatin', 'Meralen', 'Fluore-200', 'CI 440', 'NSC-82699', 'ANT-1', ""3'-Trifluoromethyldiphenylamine-2-carboxylic acid"", 'Acide flufenamique', '2-[[3-(Trifluoromethyl)phenyl]amino]benzoic acid', 'CN-27,554', 'Acidum flufenamicum', 'Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-', 'TVX 916', 'INF 1837', 'C.I. 440', 'INF-1837', 'NSC 219007', 'Benzoic acid, 2-((3-(trifluoromethyl)phenyl)amino)-', '2-[3-(Trifluoromethyl)anilino]benzoic acid', 'N-(alpha,alpha,alpha-Trifluoro-m-tolyl)anthranilic acid', '2-((3-Trifluromethyl)phenyl)aminobenzoic acid', '2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID', 'N-(m-Trifluoromethylphenyl)-2-aminobenzoic acid', 'NSC-219007', '60GCX7Y6BH', '2-(3-Trifluoromethylanilino)benzoic Acid', 'CHEMBL23588', 'MLS000028563', 'DTXSID7023063', 'CHEBI:42638', 'N-[3-(Trifluoromethyl)phenyl]anthranilic acid', 'Saal-F', 'CI-440', 'NCGC00016490-06', 'CAS-530-78-9', 'CN-27554', 'SMR000059027', 'N-(3-Trifluoromethylphenyl)-anthranilic acid', 'WLN: QVR BMR CXFFF', 'FFA', 'DTXCID303063', 'Flufenamicacid', 'N-(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)anthranilic acid', 'Flufenaminsaeure [German]', 'Acido flufenamico [Italian]', 'FLF', 'CCRIS 5266', '2-[(3-Trifluromethyl)phenyl]aminobenzoic acid', 'N-[(3-Trifluoromethyl)phenyl]anthranilic acid', 'Acide flufenamique [INN-French]', 'Acido flufenamico [INN-Spanish]', 'Acidum flufenamicum [INN-Latin]', 'N-((m-Trifluoromethyl)phenyl)-2-aminobenzoic acid', 'N-[(m-Trifluoromethyl)phenyl]-2-aminobenzoic acid', 'N-[m-(Trifluoromethyl)phenyl]-2-aminobenzoic acid', 'SR-01000000241', 'EINECS 208-494-1', 'Anthranilic acid,.alpha.,.alpha.-trifluoro-m-tolyl)-', 'N-(.alpha.,.alpha.-Trifluoro-m-tolyl)anthranilic acid', 'UNII-60GCX7Y6BH', 'Flufenamic acid [USAN:INN:BAN:JAN]', 'BRN 1996069', 'flufenamic-acid', 'Prestwick_220', 'MFCD00002422', 'Arlef (TN)', 'Spectrum_001257', '1bm7', 'Opera_ID_578', 'Prestwick0_000203', 'Prestwick1_000203', 'Prestwick2_000203', 'Prestwick3_000203', 'Spectrum2_000789', 'Spectrum3_001273', 'Spectrum4_000102', 'Spectrum5_000686', 'EC 208-494-1', 'CBiol_001756', 'SCHEMBL17497', 'BSPBio_000185', 'BSPBio_001319', 'BSPBio_002866', 'CBDivE_012649', 'FLUFENAMIC ACID [MI]', 'KBioGR_000039', 'KBioGR_000424', 'KBioGR_002267', 'KBioSS_000039', 'KBioSS_001737', 'KBioSS_002268', '3-14-00-00905 (Beilstein Handbook Reference)', 'MLS001148610', 'DivK1c_000581', 'FLUFENAMIC ACID [INN]', 'FLUFENAMIC ACID [JAN]', 'SPECTRUM1501015', 'SPBio_000898', 'SPBio_002106', 'FLUFENAMIC ACID [USAN]', 'BPBio1_000205', 'GTPL2447', 'FLUFENAMIC ACID [MART.]', 'BCBcMAP01_000039', 'BDBM17636', 'HMS501N03', 'KBio1_000581', 'KBio2_000039', 'KBio2_001737', 'KBio2_002267', 'KBio2_002607', 'KBio2_004305', 'KBio2_004835', 'KBio2_005175', 'KBio2_006873', 'KBio2_007403', 'KBio3_000077', 'KBio3_000078', 'KBio3_002366', 'KBio3_002747', 'Anthranilic acid, N-(alpha,alpha,alpha-trifluoro-m-tolyl)-', 'FLUFENAMIC ACID [WHO-DD]', 'cMAP_000004', 'NINDS_000581', 'Bio1_000042', 'Bio1_000531', 'Bio1_001020', 'Bio2_000039', 'Bio2_000519', 'Flufenamic acid (JAN/USAN/INN)', 'GLXC-27023', 'HMS1361B21', 'HMS1568J07', 'HMS1791B21', 'HMS1921B21', 'HMS1989B21', 'HMS2089E07', 'HMS2092B09', 'HMS2095J07', 'HMS2232G24', 'HMS3371F01', 'HMS3402B21', 'HMS3652F06', 'HMS3712J07', 'HMS3885P15', 'Pharmakon1600-01501015', 'HY-B1221', 'NSC82699', 'Tox21_110452', 'Tox21_302111', 'CCG-40167', 'NSC219007', 'NSC757823', 's4268', 'AKOS000265536', 'Tox21_110452_1', 'CS-4811', 'DB02266', 'KS-1143', 'NSC-757823', 'IDI1_000581', 'IDI1_033789', 'NCGC00016490-01', 'NCGC00016490-02', 'NCGC00016490-03', 'NCGC00016490-04', 'NCGC00016490-05', 'NCGC00016490-07', 'NCGC00016490-08', 'NCGC00016490-09', 'NCGC00016490-10', 'NCGC00016490-12', 'NCGC00023200-03', 'NCGC00023200-04', 'NCGC00023200-05', 'NCGC00023200-06', 'NCGC00023200-07', 'NCGC00255175-01', 'CN-27544', 'SBI-0051633.P002', '2-[3-(trifluoromethyl)anilino]-benzoic acid', 'AB00052198', 'ETOFENAMATE IMPURITY A [EP IMPURITY]', 'n-(a,a,a-trifluoro-m-tolyl)anthranilic acid', 'NS00000475', 'SW196528-3', 'T2354', 'UNM000001246003', '2-[3-(Trifluoromethyl)anilino]benzoic acid #', 'EN300-16858', '2-(3-(trifluoromethyl)phenylamino)benzoic acid', '2-[(3-Trifluoromethylphenyl)amino]benzoic Acid', 'D01581', 'D97458', 'AB00052198-14', 'AB00052198_15', 'Q416341', 'SR-01000000241-2', 'SR-01000000241-3', 'W-105772', 'BRD-K44067360-001-06-3', 'BRD-K44067360-001-16-2', 'Z56797275', 'F0909-0007', 'Flufenamic acid, analytical standard, for drug analysis', 'Anthranilic acid, N-(.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-', ""FFA, Flufenamic acid, 3-[(2-Carboxyphenyl)amino]benzotrifluoride, 2-Carboxy-3'-(trifluoromethyl)diphenylamine"", 'STK985630', 'DB-052254', 'FT-0603454', 'A13333', 'flufenamic acid', 'Flufenamic acid', '530-78-9']"	281.066363	3.276560000000001	negative	mcebio	pluskal_mce_1D3_G21_id
BPLQKQKXWHCZSS-UHFFFAOYSA-N	BPLQKQKXWHCZSS	C=CCc1cc(OC)c(OC)c(OC)c1	C=CCc1cc(OC)c(OC)c(OC)c1	Elemicin	"['Elemicin', '487-11-6', '5-Allyl-1,2,3-trimethoxybenzene', 'Elemicine', '3,4,5-Trimethoxyallylbenzene', '1,2,3-trimethoxy-5-prop-2-enylbenzene', 'Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-', '1,2,3-Trimethoxy-5-(2-propenyl)benzene', 'BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-', '3-(3,4,5-Trimethoxyphenyl)-1-propene', '4-allyl-1,2,6-trimethoxybenzene', 'HSZ191AKAN', '3,4,5-trimethoxyallyl benzene', 'CHEBI:4771', '1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene', 'MFCD01656688', 'NSC-16704', '1,2,3-Trimethoxy-5-(2-propenyl)-benzene', 'Benzene, 5-(2-propenyl)-1,2,3-trimethoxy', '1,2,3-Trimethoxy-5-[2-propenyl]-benzene', 'CCRIS 6783', 'EINECS 207-649-0', 'UNII-HSZ191AKAN', 'NSC 16704', 'BRN 1912664', 'AI3-20815', ""5'-metoxy eugenol"", '5-allyl-1,2,3-trimethoxy-benzene', '3,5-Trimethoxyallylbenzene', '5-(Prop-2-en-1-yl)-1,2,3-trimethoxybenzene', 'SCHEMBL68542', '4-06-00-07478 (Beilstein Handbook Reference)', '3,4, 5-Trimethoxyallylbenzene', 'CHEMBL458690', 'DTXSID60197586', '1,2,3-Trimethoxy-5-allylbenzene', 'HY-N6807', 'NSC16704', 's5120', 'AKOS015896443', 'CCG-266643', 'PS-4970', '1-ALLYL-3,4,5-TRIMETHOXYBENZENE', '1,2,3-trimethoxy-5-prop-2-enyl-benzene', 'Benzene,2,3-trimethoxy-5-(2-propenyl)-', 'DB-081347', '1,2,3-Trimethoxy-5-allylbenzene (elemicin)', 'CS-0030665', 'NS00022224', '1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9CI', '1-(3,4,5-TRIMETHOXYPHENYL)-2-PROPENE', 'A827594', 'Q417746', '4-(2-Ethyl-benzoimidazol-1-yl)-4-oxo-butyricacid', '5-(PROP-2-ENYL)-1,2,3-TRIMETHOXYBENZENE', 'J-520432', 'Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9CI)', 'BENZENE, 1,2,3-TRIMETHOXY-5-(2-PROPEN-1-YL)-', 'FT-0652063', 'Elemicin', 'Elemicin', '487-11-6']"	208.109944	0.9989600000000002	missing	mcebio	pluskal_mce_1D3_G21_id
GGXKWVWZWMLJEH-UHFFFAOYSA-N	GGXKWVWZWMLJEH	CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O	CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O	famciclovir	['famciclovir', '104227-87-4', 'Famvir', 'BRL-42810', 'Famciclovirum', '2-(2-(2-Amino-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate', 'Famciclovirum [INN-Latin]', 'BRL 42810', '2-[(acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate', '[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate', 'CHEBI:4974', 'FCV', 'UNII-QIC03ANI02', 'QIC03ANI02', 'NSC-758921', 'Famciclovir (Famvir)', 'DTXSID0023038', 'HSDB 8121', '1,3-Propanediol, 2-(2-(2-amino-9H-purin-9-yl)ethyl)-, diacetate (ester)', '9-[4-acetoxy-3-(acetoxymethyl)but-1-yl]-2-aminopurine', '2-(2-(2-Amino-9H-purin-9-yl)ethyl)-1,3-propanediol diacetate (ester)', '9-(4-acetoxy-3-(acetoxymethyl)but-1-yl)-2-aminopurine', 'DTXCID403038', '2-(2-(2-amino-9H-purin-9-yl)ethyl)-1,3-propanediol diacetate', 'MFCD00866964', 'NSC 758921', 'NCGC00095133-01', 'Acetic acid 2-acetoxymethyl-4-(2-amino-purin-9-yl)-butyl ester', 'Famciclovir 100 microg/mL in Acetonitrile', '2-[2-(2-amino-9H-purin-9-yl)ethyl]-1,3-propanediol diacetate', 'Famciclovirum (INN-Latin)', 'FAMCICLOVIR (MART.)', 'FAMCICLOVIR [MART.]', 'FAMCICLOVIR (USP-RS)', 'FAMCICLOVIR [USP-RS]', 'Oravir', 'FAMCICLOVIR (USP MONOGRAPH)', 'FAMCICLOVIR [USP MONOGRAPH]', 'C14H19N5O4', '2-(2-(2-AMINO-9H-PURIN-9-YL)ETHYL)-1,3-PROPANEDIOL DIACETATE ESTER', '2-(acetoxymethyl)-4-(2-amino-4,5-dihydro-9H-purin-9-yl)butyl acetate', '2-[2-(2-Amino-9H-purin-9-yl)ethyl]-1,3-propanediol diacetate (ester)', '2-[2-(2-Amino-9H-purin-9-yl)ethyl]trimethylene diacetate;2-[2-(2-Amino-9H-purin-9-yl)ethyl]trimethylene diacetate', 'SMR000466375', 'Famvir (TN)', 'CAS-104227-87-4', 'SR-01000759358', '2-((acetyloxy)methyl)-4-(2-amino-9H-purin-9-yl)butyl acetate', 'Famciclovir [USAN:INN:BAN]', 'Famciclovir,(S)', 'BRL42810', 'Famciclovir, Bio-X', '1,3-diyl diacetate', 'Famciclovirum (Latin)', 'Spectrum_000466', 'FAMCICLOVIR [MI]', 'Spectrum2_001101', 'Spectrum3_001675', 'Spectrum4_000611', 'Spectrum5_001548', 'FAMCICLOVIR [INN]', 'FAMCICLOVIR [JAN]', 'FAMCICLOVIR [USAN]', 'CHEMBL880', 'FAMCICLOVIR [VANDF]', 'SCHEMBL2949', 'BSPBio_003489', 'FAMCICLOVIR [WHO-DD]', 'KBioGR_001162', 'KBioSS_000946', 'MLS000759505', 'MLS001424115', 'MLS006011896', 'Famciclovir (JAN/USP/INN)', 'SPECTRUM1505201', 'SPBio_001202', 'Famciclovir, >=98% (HPLC)', 'GTPL11629', 'KBio2_000946', 'KBio2_003514', 'KBio2_006082', 'KBio3_002709', '[2-(acetoxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate', 'FAMCICLOVIR [ORANGE BOOK]', 'J05AB09', 'S01AD07', 'HMS1922L09', 'HMS2051G22', 'HMS2090G10', 'HMS2093K12', 'HMS2232H09', 'HMS3262O08', 'HMS3370D14', 'HMS3393G22', 'HMS3656A04', 'HMS3715F03', 'Pharmakon1600-01505201', 'BCP21312', 'Diacetyl 6-deoxy-9-(4-hydroxy-3-hydroxymethyl-but-1-yl)guanine', 'Tox21_111442', 'Tox21_500793', 'AK-120', 'BDBM50248001', 'CCG-39277', 'NSC758921', 's2467', 'AKOS005556609', 'Tox21_111442_1', 'AB07547', 'AC-8066', 'CS-1357', 'DB00426', 'KS-5020', 'NC00156', 'NCGC00095133-02', 'NCGC00095133-03', 'NCGC00095133-04', 'NCGC00095133-06', 'NCGC00095133-15', 'NCGC00261478-01', 'BF164441', 'HY-17426', 'SBI-0206743.P001', 'F0842', 'FT-0602549', 'FT-0668461', 'NS00009533', 'SW197536-3', 'A19583', 'D00317', 'EN300-120645', '2-(2-(2-amino-9H-purin-9-yl)ethyl)propane-', 'AB00639952-06', 'AB00639952-08', 'AB00639952_09', 'AB00639952_10', 'Q420186', 'BRL-42810;BRL42810;BRL 42810;Famciclovirum', 'J-001134', 'SR-01000759358-4', 'SR-01000759358-5', '9-(4-Acetoxy-3-acetoxymethyl-1-butyl)-2-aminopurine', '9-(4-acetoxy-3-acetoxymethylbut-1-yl)-2-aminopurine', 'BRD-K45033733-001-02-3', 'BRD-K45033733-001-05-6', 'Z1530532759', '9-[4-acetoxy-3-(acetoxymethyl)butyl]-2-amino-9h purine', '[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)-butyl] acetate', '2-(2-(2-Amino-9H-purin-9-yl)ethyl)-propane-1,3-diyl diacetate', 'Famciclovir, United States Pharmacopeia (USP) Reference Standard', 'Famciclovir, Pharmaceutical Secondary Standard; Certified Reference Material', '1,3-propanediol, 2-[2-(2-amino-9H-purin-9-yl)ethyl]-, diacetate (ester)', 'ALBB-027262', 'STK623204', 'DB-014809', 'famciclovir', 'Famciclovir', '104227-87-4']	321.143704	-0.2680299999999993	positive	mcebio	pluskal_mce_1D3_G21_id
ZRZNJUXESFHSIO-BKUNHTPHSA-N	ZRZNJUXESFHSIO	C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	Pleuromutilin	['Pleuromutilin', 'Mutilin 14-glycolate', 'PLEUROMULIN', 'Drosophilin B', '125-65-5', 'Antibiotic A 40104C', 'Pleuromulin [INN]', '(+)-pleuromutilin', '14-Deoxy-14-((hydroxyacetyl)oxy)mutilin', 'Drosopholin B', '3DE4A80MZ1', 'DTXSID9048720', 'BC-757', 'Pleuromulina', 'Pleuromuline', 'Pleuromulinum', 'Glycolic acid, 8-ester with mutilin', 'BC 757', 'NSC-121145', '[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate', 'Glycolic acid 8-ester with octahydro-5,8-dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one', 'Antibiotic BC 757', 'Pleuromuline [INN-French]', 'Pleuromulinum [INN-Latin]', 'Pleuromulina [INN-Spanish]', 'UNII-3DE4A80MZ1', 'EINECS 204-747-5', 'NSC 121145', 'A 4014C', 'Pleuromutilin, >=95%', 'PLEUROMUTILIN [MI]', 'EC 204-747-5', 'CHEMBL3989485', 'SCHEMBL16947239', 'GTPL12935', 'DTXCID501079582', 'PLEUROMUTILIN [USP IMPURITY]', 'Tox21_113131', 'AKOS032946430', 'Acetic acid, hydroxy-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-', 'CAS-125-65-5', 'VALNEMULIN HYDROCHLORIDE IMPURITY E [EP IMPURITY]', '(3aS,4R,5S,6S,8R,9R,9aR,10R)6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopenta[8]annulen-8-yl 2-hydroxyacetate', 'ACETIC ACID, 2-HYDROXY-, (3AS,4R,5S,6S,8R,9R,9AR,10R)-6-ETHENYLDECAHYDRO-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-3A,9-PROPANO-3AH-CYCLOPENTACYCLOOCTEN-8-YL ESTER', 'ACETIC ACID, HYDROXY-, (3AS,4R,5S,6S,8R,9R,9AR,10R)-6-ETHENYLDECAHYDRO-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-3A,9-PROPANO-3AH-CYCLOPENTACYCLOOCTEN-8-YL ESTER', 'ACETIC ACID, HYDROXY-, 6-ETHENYLDECAHYDRO-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-3A,9-PROPANO-3AH-CYCLOPENTACYCLOOCTEN-8-YL ESTER, (3AS-(3A.ALPHA.,4.BETA.,5.ALPHA.,6.ALPHA.,8.BETA.,9.ALPHA.,9A.BETA.,10S*))-', 'Glycolic acid, 8-ester with octahydro-5,8-dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopentacycloocten-8-yl Hydroxyacetate', 'Acetic acid, hydroxy-,(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester', 'Drosophilin B; Mutilin 14-glycolate', 'Pleuromutilin', 'Pleuromutilin', '125-65-5']	378.240624	2.885200000000001	negative	mcebio	pluskal_mce_1D3_G21_id
JNTOCHDNEULJHD-UHFFFAOYSA-N	JNTOCHDNEULJHD	Nc1nc(=O)c2c([nH]1)n(CCC(CO)CO)cn2	Nc1nc(=O)c2c([nH]1)n(CCC(CO)CO)cn2	39809-25-1	['39809-25-1', 'Penciclovir', 'Denavir', 'Penciclovirum', 'Vectavir', 'Penciclovirum [INN-Latin]', 'BRL 39123', 'BRL-39123', 'Pencyclovir', '9-(4-Hydroxy-3-(hydroxymethyl)butyl)guanine', 'Penciceovir', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one', '9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE', 'PE2', '9-[4-Hydroxy-3-(hydroxymethyl)butyl]guanine', '9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine', '9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine', 'NSC-759624', '359HUE8FJC', 'CHEMBL1540', 'CHEBI:7956', 'DTXSID9046491', '2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-1H-purin-6(9H)-one', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3,9-dihydropurin-6-one', '9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine', 'NCGC00164630-01', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-(4-hydroxy-3-(hydroxymethyl)butyl)-', 'PCV', 'DTXCID7026491', 'Penciclovir [USAN:INN:BAN]', '2-[2-(2-amino-6-hydroxypurin-9-yl)ethyl]propane-1,3-diol', 'Adenovir', '2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-1,9-dihydro-6H-purin-6-one', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl-3,3,4,4-d4]-', 'SMR000466317', 'Denavir (TN)', 'CAS-39809-25-1', 'CCRIS 9213', 'SR-05000001512', '9-(4-hydroxy-3-hydroxymethylbut-1-yl)guanine', 'Penciclovir (USAN/INN)', 'UNII-359HUE8FJC', 'HSDB 8123', 'Penciclovir,(S)', 'Penciclovir- Bio-X', 'MB2488', 'PENCICLOVIR [MI]', 'PENCICLOVIR [INN]', 'PENCICLOVIR [USAN]', 'PENCICLOVIR [VANDF]', 'SCHEMBL3494', 'PENCICLOVIR [MART.]', 'PENCICLOVIR [WHO-DD]', 'MLS000759422', 'MLS001424110', 'SCHEMBL19236307', 'PENCICLOVIR [ORANGE BOOK]', 'VSA 671', 'HMS2051D06', 'HMS2090H11', 'HMS2232A11', 'HMS3371P04', 'HMS3393D06', 'HMS3652H07', 'HMS3713P14', 'PENCICLOVIR [USP IMPURITY]', 'Pharmakon1600-01502320', 'BCP13112', 'BRL39123', 'Tox21_112248', '2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-3H-purin-6(9H)-one', 'BDBM50210804', 'MFCD00866931', 'NSC759624', 's4184', 'AKOS007930676', 'AKOS026750166', 'BRL 39123;VSA 671', 'Tox21_112248_1', 'AC-8067', 'CCG-101000', 'CCG-213029', 'CCG-266987', 'CS-1355', 'DB00299', 'KS-5016', 'NC00250', 'NSC 759624', 'NCGC00263533-01', 'NCGC00263533-12', 'NCGC00386270-02', 'BP164247', 'HY-17424', 'FT-0601627', 'FT-0673555', 'P2164', 'SW197630-2', 'C07417', 'D05407', 'AB00698242-05', 'AB01275514-01', 'AB01275514_02', 'AB01566918_01', 'EN300-1081992', 'A824740', 'Q420364', 'SR-01000763121', 'SR-01000763121-3', 'SR-05000001512-1', 'SR-05000001512-2', 'Z2025569265', '2-[2-(2-Amino-6-hydroxy-purin-9-yl)-ethyl]-propane-1,3-diol', '2-amino-9-(4-hydroxy-3-hydroxymethylbutyl)-1,9-dihydropurin-6-one', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin- 6-one', '2-azanyl-9-[3-(hydroxymethyl)-4-oxidanyl-butyl]-3H-purin-6-one', '2-Amino-9-(4-hydroxy-3-hydroxymethyl-butyl)-1,9-dihydro-purin-6-one', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-1H-purin-6-one', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one', '2-AMINO-1,9-DIHYDRO-9-(4-HYDROXY-3-(HYDROXYMETHYL)BUTYL)-6H-PURIN-6-ONE', '2-Amino-9-(4-hydroxy-3-hydroxymethyl-butyl)-1,9-dihydro-purin-6-one (PCV)', '2-Amino-9-(4-hydroxy-3-hydroxymethyl-butyl)-1,9-dihydro-purin-6-one(PCV, Penciclovir)', 'BRL 39123; VSA 671', '39809-25-1', 'Penciclovir', '39809-25-1']	253.117489	-1.21644	both	mcebio	pluskal_mce_1D3_G21_id
OSASVXMJTNOKOY-UHFFFAOYSA-N	OSASVXMJTNOKOY	CC(C)(O)C(Cl)(Cl)Cl	CC(C)(O)C(Cl)(Cl)Cl	Chlorobutanol	['Chlorobutanol', '57-15-8', 'Chlorbutol', '1,1,1-trichloro-2-methylpropan-2-ol', 'CHLORETONE', '1,1,1-Trichloro-2-methyl-2-propanol', 'Chloreton', 'Acetonchloroform', 'Acetochlorone', 'Acetone chloroform', 'Chlortran', 'Chlorbutanol', 'Clortran', 'Coliquifilm', 'Dentalone', 'Khloreton', 'Methaform', 'Sedaform', 'Anhydrous chlorobutanol', 'Chlorobutanol, anhydrous', 'Trichloro-tert-butanol', 'Chlorbutanolum', 'Chlorbutolum', 'Chlorobutanolum', '2-Propanol, 1,1,1-trichloro-2-methyl-', 'Trichlorobutanol', 'Trichlorisobutylalcohol', 'Trichloro-t-butyl alcohol', 'Clorobutanol', 'Clorobutanolo', '2-(Trichloromethyl)-2-propanol', 'Caswell No. 185', '1,1,1-Trichloro-tert-butyl alcohol', 'Trichloro-tert-butyl alcohol', 'beta,beta,beta-Trichloro-tert-butyl alcohol', 'NSC 44794', 'HM4YQM8WRC', 'UNII-HM4YQM8WRC', 'HSDB 2761', '2-Propanol, 2-methyl-1,1,1-trichloro-', 'tert-Trichlorobutyl alcohol', '28471-22-9', 'Clorobutanol [INN-Spanish]', 'EINECS 200-317-6', 'NSC-44794', 'Chlorobutanolum [INN-Latin]', 'EPA Pesticide Chemical Code 017501', 'BRN 0878167', '2-(Trichloromethyl)propan-2-ol', 'AI3-00048', '1,1,1-trichloro-2-methyl-propan-2-ol', 'DTXSID1041217', '4-01-00-01629 (Beilstein Handbook Reference)', 'NSC44794', 'MFCD00004461', 'NCGC00159392-02', 'NCGC00159392-05', 'Trichlorbutanol', 'CHLOROBUTANOL (II)', 'CHLOROBUTANOL [II]', 'Clorobutanol (INN-Spanish)', 'WLN: QX1&1&XGGG', 'Chlorobutanolum (INN-Latin)', '.beta.,.beta.,.beta.-Trichloro-tert-butyl alcohol', 'CHLOROBUTANOL (USP-RS)', 'CHLOROBUTANOL [USP-RS]', 'DTXCID9021217', 'Clorobutanolo [DCIT]', '1,1-Trichloro-tert-butyl alcohol', 'CHLOROBUTANOL (EP MONOGRAPH)', 'CHLOROBUTANOL [EP MONOGRAPH]', '1,1-Trichloro-2-methyl-2-propanol', 'CHLOROBUTANOL, ANHYDROUS (II)', 'CHLOROBUTANOL, ANHYDROUS [II]', '2-Propanol,1,1-trichloro-2-methyl-', 'CAS-57-15-8', '.beta.,.beta.-Trichloro-tert-butyl alcohol', 'Trichloro-2-methylpropan-2-ol', 'CHLOROBUTANOL, ANHYDROUS (EP IMPURITY)', 'CHLOROBUTANOL, ANHYDROUS [EP IMPURITY]', 'NSC-760101', '1, 1, 1-trichloro-2-methyl-2-propanol hydrate', 'Acetonechloroform', '2-Propanol, trichloro-2-methyl-', 'Chloretone (TN)', 'Chlorobutanol [INN:BAN:JAN:NF]', 'Chloretone hemihydrate', '2,2,2-Trichloro-1,1-dimethylethanol', 'Chlorobutanol, hydrous', 't-Trichlorobutyl alcohol', 'CHLOROBUTANOL [MI]', 'CHLOROBUTANOL [INN]', 'CHLOROBUTANOL [JAN]', 'SCHEMBL1040', 'CHLOROBUTANOL [HSDB]', 'CHLOROBUTANOL [INCI]', 'Acetone chloroform hemihydrate', 'CHLOROBUTANOL [VANDF]', '2-Trichhloromethyl-2-propanol', 'CHLOROBUTANOL [WHO-DD]', 'CHLOROBUTANOL [WHO-IP]', 'CHEMBL1439973', 'Chlorobutanol (JP17/NF/INN)', '2-(trichloromethyl)-propan-2-ol', 'A04AD04', 'NSC4596', 'NSC5208', 'CHEBI:134813', 'MolPort-003-925-931', 'CHLOROBUTANOL [GREEN BOOK]', 'HMS3264C17', 'Pharmakon1600-01506102', 'CS-B1703', 'HY-B1263', 'NSC-4596', 'NSC-5208', 'Tox21_111629', 'BDBM50417941', 'NSC760101', 's3705', 'AKOS003619059', 'CHLOROBUTANOLUM [WHO-IP LATIN]', 'Tox21_111629_1', '2-methyl-1,1,1-trichloro-2-propanol', 'CCG-213842', 'DB11386', 'NCGC00159392-03', 'NCGC00159392-04', 'CHLOROBUTANOL, ANHYDROUS [WHO-IP]', 'CS-15316', 'SY277495', 'FT-0605936', 'FT-0612881', 'NS00009306', 'T0386', 'Chlorbutol, Chloreton, Chloretone, Chlortran|', 'EN300-19331', 'C13278', 'D01942', 'AB01563200_01', '1,1,1-Trichloro-2-methylpropan-2-ol hemihydrate', 'SR-01000944257', 'Q1047468', 'SR-01000944257-1', 'W-105484', 'Z104473554', 'InChI=1/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H', 'chlorobutanol hydrate', 'Chlorobutanol', 'Chlorobutanol', '57-15-8']	175.956248	2.127500000000001	missing	mcebio	pluskal_mce_1D3_G21_id
KJHOZAZQWVKILO-UHFFFAOYSA-N	KJHOZAZQWVKILO	N=C(N=C(N)N)N1CCOCC1	N=C(N=C(N)N)N1CCOCC1	Moroxydine	['Moroxydine', '3731-59-7', 'Moroxydinum', 'N-carbamimidoylmorpholine-4-carboximidamide', '4-Morpholinecarboximidoylguanidine', 'SKF 8898-A', 'O611591WAH', 'Moroxydine (INN)', 'Bimolin', 'Virumin', 'MOROXYDINE [INN]', 'Moroxidina', 'Virugon', 'Wirumin', 'Moroxydinum [INN-Latin]', 'Moroxidina [INN-Spanish]', 'Moroxydine [INN:BAN:DCF]', 'NCGC00016623-01', '1-(Morpholinocarboxyimidoyl)guanidin', 'EINECS 223-093-1', 'CAS-3160-91-6', 'n-(aminoiminomethyl)-4-morpholinecarboximidamide', 'UNII-O611591WAH', 'SKF 8898A', 'N-[amino(imino)methyl]morpholine-4-carboximidamide hydrochloride', 'MOROXYDINE [MI]', 'Prestwick0_000084', 'Prestwick1_000084', 'Prestwick2_000084', 'Prestwick3_000084', 'amino(iminomorpholin-4-ylmethyl)carboxamidine', 'MOROXYDINE [MART.]', 'MOROXYDINE [WHO-DD]', 'N-(diaminomethylidene)-4-morpholinecarboximidamide', 'N-(diaminomethylidene)morpholine-4-carboximidamide', 'BSPBio_000008', 'SCHEMBL246710', 'SPBio_001947', 'BPBio1_000010', 'DTXSID3048526', 'SCHEMBL19038555', 'CHEBI:94665', 'KJHOZAZQWVKILO-UHFFFAOYSA-N', 'TNP00098', 'AKOS001727990', 'DB13597', 'N-(morpholine-4-carboximidoyl)guanidine', 'NCGC00016623-02', 'NCGC00016623-03', 'NCGC00016623-06', 'NCGC00016623-07', 'AC-12034', 'SBI-0207053.P001', 'FT-0679557', 'NS00009215', 'D07250', 'EN300-215759', 'A823597', 'Q781304', 'BRD-K57291914-003-05-2', 'N-imino(morpholino)methylguanidine', 'BBL022753', 'MFCD00460678', 'STK501253', '3160-91-6', 'Moroxydine (hydrochloride)', 'Moroxydine hydrochloride', 'Moroxydine HCl', 'ABOB hydrochloride', 'Flumidin', 'Virustat', 'Influcol', 'Spenitol', 'Virusmin', 'N-Carbamimidoylmorpholine-4-carboximidamide hydrochloride', 'Moroxidine hydrochloride', 'Morpholinobiguanide hydrochloride', 'Morpholinobiguanide monohydrochloride', '4-(Amidinoamidino)morpholine, hydrochloride', 'DTXSID1045376', '4-Morpholinecarboximidamide, N-(aminoiminomethyl)-, monohydrochloride', '6Y9698W0XT', 'N-Amidinomorpholine-4-carboxamidine hydrochloride', '1-(morpholine-4-carboximidoyl)guanidine hydrochloride', 'NSC-43840', 'NSC-47838', 'NSC-52355', 'NSC-63755', 'NSC-407204', 'Flumadon', 'N-(diaminomethylidene)morpholine-4-carboximidamide;hydrochloride', 'Flumidin (VAN)', 'DTXCID9025376', 'SMR000718626', '4-Morpholinecarboxamidine, monohydrochloride', 'SR-01000841820', 'EINECS 221-612-6', 'NSC 43840', 'NSC 47838', 'NSC 52355', 'NSC 63755', 'N-carbamimidoylmorpholine-4-carboximidamide;hydrochloride', 'NSC 407204', 'N1,N1-Anhydrobis(.beta.-hydroxyethyl)biguanide hydrochloride', 'UNII-6Y9698W0XT', 'AI3-51320', 'Influcol, Spenitol', 'Prestwick_547', 'EINECS 231-039-3', '4-Morpholinecarboxamidine, N-amidino-, monohydrochloride', 'N-Amidinomorpholine-4-carboxamidine HCl', 'N1,N1-Anhydrobis(beta-hydroxyethyl)biguanide hydrochloride', 'Biguanide, 1,1-anhydrobis(beta-hydroxyethyl)-, hydrochloride', 'N(sup 1),N(sup 1)-Anhydrobis(beta-hydroxyethyl)biguanide hydrochloride', 'SCHEMBL92735', 'Moroxydine Hydrochloride,(S)', 'MLS001032033', 'MLS002154194', 'N-(morpholine-4-carboximidoyl)guanidine hydrochloride', 'Moroxydine hydrochloride, 99%', 'SCHEMBL14973476', 'HY-B0420A', 'HMS1568A10', 'Pharmakon1600-01506078', '1-Morpholinobiguanide Hydrochloride', 'ALBB-009415', 'NSC43840', 'NSC47838', 'NSC52355', 'NSC63755', 'Tox21_110532', 'MFCD00012798', 'MOROXYDINE HYDROCHLORIDE [MI]', 'NSC407204', 'NSC759315', 's2486', 'AKOS005256937', 'AKOS037515708', 'Tox21_110532_1', 'CCG-213951', 'NSC-759315', 's10381', 'MOROXYDINE HYDROCHLORIDE [WHO-DD]', 'NCGC00016623-05', 'AC-14457', 'AS-13339', 'FT-0698221', 'M2443', 'SW196730-3', '4-Chloro-3-(trifluoromethyl)phenylboronicacid', 'EN300-216965', 'A875839', 'J-018491', 'SR-01000841820-2', 'SR-01000841820-3', 'Q27265715', 'Z2160887313', 'Moroxydine', 'Moroxydine (hydrochloride)', '3160-91-6']	171.11201	-1.4732299999999994	positive	mcebio	pluskal_mce_1D3_G22_id
MQTOSJVFKKJCRP-BICOPXKESA-N	MQTOSJVFKKJCRP	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	azithromycin	['azithromycin', 'Zithromax', '83905-01-5', 'Sumamed', 'Hemomycin', 'Azasite', 'Zmax', 'Azithromycine', 'Azithromycinum', 'Azitrocin', 'Zitromax', 'Azenil', 'aziromycin', 'Aritromicina', 'Mixoterin', 'Zitrotek', 'Aziwok', 'Aztrin', 'Setron', 'Zithrax', 'Zitrim', 'Tobil', 'Zifin', 'Zeto', 'Zmas', 'Zithromax IV', 'CP-62993', 'Z-Pak', 'Azitromicine', 'Aruzilina', 'Azithrocin', 'azithromycin anhydrous', 'Macrozit', 'Trozocina', 'Trulimax', 'Xithrone', 'Zithromac', 'Zythromax', 'Aziwin', 'DuraSite', 'Azithromycine [French]', 'Azithromycinum [Latin]', 'AZITHROMYCIN DIHYDRATE', 'CP 62993', 'Azitromax', 'Misultina', 'Tromix', 'DRG-0104', 'Anhydrous azithromycin', 'XZ-450', 'Z-Pak (Azithromycin)', 'Azitromicina', 'Azifast', 'Azigram', 'Azimakrol', 'Azitromin', 'CCRIS 1961', 'HSDB 7205', 'UNII-J2KLZ20U1M', 'J2KLZ20U1M', 'Toraseptol', '9-Deoxo-9a-aza-9a-methyl-9a-homoerythromycin A', 'BRN 5387583', 'CHEBI:2955', 'DTXSID8030760', 'XZ 405', 'XZ 450', 'NSC-758625', 'CP-62,993', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-ethyl-3,4,10-trihydroxy-13-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', 'DTXCID6010760', 'EC 617-500-5', 'N-Methyl-11-aza-10-deoxo-10-dihydroerythromycin A', 'NSC643732', 'NSC 758625', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', 'AZM', 'Azithromycinum (Latin)', 'NCGC00090753-01', 'C38H72N2O12', 'Aritromicina [Spanish]', 'Zentavion', 'AZITHROMYCIN (USP MONOGRAPH)', 'AZITHROMYCIN [USP MONOGRAPH]', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', 'SMR000471864', 'ZIT', 'Azithromycin (Zithromax)', 'CAS-83905-01-5', 'AZITHROMYCIN [INN]', 'Azithromycin (anhydrous)', 'SR-05000002067', 'Azithromycin, Antibiotic for Culture Media Use Only', 'Azithramycine', 'Zithromycin', 'Azyter', 'Azithromycin [USAN:INN:BAN]', 'Azithromycin (AIDS Initiative)', 'Azithromycin,(S)', 'Zmax SR', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranoside', 'Zitromax Avium 600', 'Azitromicina [Spanish]', 'Spectrum_000307', 'DCH3', 'Spectrum2_001582', 'Spectrum3_000653', 'Spectrum4_000186', 'Spectrum5_001867', 'AZITHROMYCIN [MI]', 'CHEMBL529', 'AZITHROMYCIN [HSDB]', 'SCHEMBL23481', 'BSPBio_002285', 'KBioGR_000731', 'KBioSS_000787', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one', '1-Oxa-6-azacyclopentadecan-15-one, 13-((2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-, (2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*))-', 'MLS001055353', 'MLS001066331', 'MLS001201763', 'MLS001304005', 'MLS001332499', 'MLS001332500', 'AZITHROMYCIN [WHO-DD]', 'BIDD:GT0792', 'DivK1c_000233', 'SPECTRUM1503679', 'SPBio_001544', 'F94OW58Y8V', 'GTPL6510', 'Azithromycin, analytical standard', 'HMS500L15', 'KBio1_000233', 'KBio2_000787', 'KBio2_003355', 'KBio2_005923', 'KBio3_001505', 'J01FA10', 'S01AA26', 'NINDS_000233', 'HMS1922G12', 'HMS2094M11', 'HMS2232M10', 'HMS3259D10', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', 'Tox21_111008', 'Tox21_201011', 'BDBM50373918', 'CCG-39360', 'HB4336', 'AKOS015895044', 'DB00207', 'NC00712', 'IDI1_000233', 'NCGC00090753-02', 'NCGC00090753-03', 'NCGC00090753-04', 'NCGC00090753-06', 'NCGC00258564-01', 'AC-16014', 'AZITHROMYCIN, UNSPECIFIED HYDRATION', 'CP62,993', 'HY-17506', 'SBI-0206706.P001', 'CP-62993-3', 'NS00000204', '1-Oxa-6-azacyclopentadecan-15-one, 13-((2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-', 'A-9940', 'A-9941', 'N46072', '9-Deoxo-9a-methyl-9a-aza-9a-homoerythromycin A', 'AB00698251-10', 'AB00698251_11', 'A905251', 'Q165399', 'N-methyl-11-aza-10-deoxy-10-dihydroerythromycin A', 'SR-05000002067-1', 'SR-05000002067-2', 'BRD-K74501079-001-18-1', 'Z1558483766', 'Azithromycin, European Pharmacopoeia (EP) Reference Standard', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-', 'Azithromycin Identity, United States Pharmacopeia (USP) Reference Standard', 'Azithromycin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Azithromycin for system suitability, European Pharmacopoeia (EP) Reference Standard', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,6,8,10,12,14-heptamethy...', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one', '[2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*)]-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-', '13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-?-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-?-D-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one', '13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one', '13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L</span>-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D</span>-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one', 'Azithromycin (as dihydrate)', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6', 'ACT03224', 'MFCD00873574', 'azithromycin', 'Azithromycin', '83905-01-5']	748.508526	1.9007000000000047	both	mcebio	pluskal_mce_1D3_G22_id
MLYYVTUWGNIJIB-BXKDBHETSA-N	MLYYVTUWGNIJIB	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	cefazolin	['cefazolin', '25953-19-9', 'Cephazolin', 'Cefazoline', 'Cephamezine', 'Cephazoline', 'Cefamezin', 'Cephazolidin', 'Cefazolin acid', 'Cefazolina', 'Cefazolinum', 'Elzogram', 'CEZ', 'Cefazoline [INN-French]', 'Cefazolinum [INN-Latin]', 'Cefazolina [INN-Spanish]', 'Kefzol', 'HSDB 3213', 'CHEBI:474053', 'UNII-IHS69L0Y4T', 'EINECS 247-362-8', 'IHS69L0Y4T', 'BRN 4169371', '(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXSID2022753', 'J01DB04', 'Cefazolin [USP:INN:BAN]', 'DTXCID302753', 'EC 247-362-8', 'Cefazina', 'Firmacef', 'Liviclina', 'Atirin', 'Acef', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00159465-02', 'Cefazoline (INN-French)', 'Cefazolinum (INN-Latin)', 'Cefazolina (INN-Spanish)', 'CEFAZOLIN (MART.)', 'CEFAZOLIN [MART.]', 'CEFAZOLIN (USP-RS)', 'CEFAZOLIN [USP-RS]', 'SK&F-41558', 'Cefazolin (USP:INN:BAN)', '(6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CEFAZOLIN (USP MONOGRAPH)', 'CEFAZOLIN [USP MONOGRAPH]', 'Cephamezine;Cephazoline', 'Cefazolin (USP)', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-((5-methyl-1,3,4-thiadiazol-2-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR000387025', 'CAS-25953-19-9', 'NSC291561', 'Cefazolin acid,(S)', '(6R,7R)-3-(((5-Methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R-trans)-3-(((5-Methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)-amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '7-(1-(1H-)-Tetrazolylacetamido)-3-(2-(5-methyl-1,3,4-thiadiazolyl)thiomethyl)delta3-cephem-4-carboxylic acid', 'Spectrum_000106', 'CEFAZOLIN [INN]', 'CEFAZOLIN [MI]', 'CEFAZOLIN [HSDB]', 'Prestwick0_000736', 'Prestwick1_000736', 'Prestwick2_000736', 'Prestwick3_000736', 'Spectrum2_001140', 'Spectrum3_000330', 'Spectrum4_000267', 'Spectrum5_000665', 'CEFAZOLIN [VANDF]', 'Cefazolinfor culture media', 'Epitope ID:116197', 'CEFAZOLIN [WHO-DD]', 'SCHEMBL2841', 'CHEMBL1435', 'Lopac0_000274', 'BSPBio_000692', 'BSPBio_001939', 'KBioGR_000734', 'KBioSS_000546', 'MLS001032060', 'MLS001049010', 'DivK1c_000014', 'SPBio_001039', 'SPBio_002631', 'BPBio1_000762', 'GTPL10935', 'KBio1_000014', 'KBio2_000546', 'KBio2_003114', 'KBio2_005682', 'KBio3_001159', 'MLYYVTUWGNIJIB-BXKDBHETSA-N', 'NINDS_000014', 'HMS2268D15', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-, (6R,7R)-', 'HY-B1892', 'Tox21_111691', 'BDBM50370587', 's5936', 'AKOS015962265', 'Tox21_111691_1', 'DB01327', 'SDCCGSBI-0050262.P005', 'IDI1_000014', 'NCGC00022653-09', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)amino)-, (6R-trans)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-', 'AC-16010', 'BS-52943', 'Cefazolin 1000 microg/mL in Acetonitrile', 'SBI-0050262.P004', 'CS-0013954', '7-(1-(1H-)-TETRAZOLYLACETAMIDO)-3-', 'C06880', 'D02299', 'F87674', 'EN300-6731073', 'A818105', 'Q415739', 'W-107209', '(6R, 7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2- yl)thio]methyl]-8-oxo-7-[[1H-tetrazol-1- yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2- ene-2-carboxylic acid', '(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefazolin acid', '(6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-(((5-METHYL-1,3,4-THIADIAZOL-2-YL)THIO)METHYL)-8-OXO-7-(((1H-TETRAZOL-1-YL)ACETYL)AMINO)-(6R-TRANS)', 'Cefazolin; (6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; (6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SKF 41558', '27164-46-1', 'Cefazolin (sodium)', 'CEFAZOLIN SODIUM', 'Cefazolin sodium salt', 'Cefazoline sodium', 'Ancef', 'Cefazil', 'Totacef', 'Sodium cephazolin', 'Cefamedin', 'Gramaxin', 'Zolicef', 'Sodium cefazolin', 'Cefacidal', 'Cephazolin Sodium', 'Monosodium cefazolin', 'SK&F 41558', 'Cefazolin injection', 'CEFAZOLIN AND DEXTROSE', 'CHEBI:3483', 'MLS000028706', 'NSC-291561', 'P380M0454Z', 'Biazolina', 'SMR000058708', 'Sodium CEZ', 'Cefazolin sodium 100 microg/mL in Acetonitrile/Water', 'ANCEF IN PLASTIC CONTAINER', 'Cefabiozim', 'Cefalomicina', 'Lampocef', 'Neofazol', 'Zolisint', 'Recef', 'Zolin', 'Bor-Cefazol', 'CEZ sodium', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)amino)-, monosodium salt (6R-trans)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-,(6R,7R)-,sodium', 'Lilly 46083', 'UNII-P380M0454Z', 'Cefazolin sodium [USAN:USP:JAN]', 'Monosodium (6R,7R)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'Monosodium (6R,7R)-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium;(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Prestwick_975', 'EINECS 248-278-4', 'monosodium cephazolin', 'MFCD00056883', 'Ancef (TN)', 'NSC 291561', 'Opera_ID_1323', 'ANCEF IN DEXTROSE 5% IN PLASTIC CONTAINER', 'SCHEMBL40735', 'SPECTRUM1500164', 'CEFAZOLIN SODIUM [JAN]', 'Cefazolin sodium (JP17/USP)', 'Sodium CEZ; SKF-41558', 'CEFAZOLIN SODIUM [USAN]', 'CEFAZOLIN SODIUM [VANDF]', 'CHEMBL1200523', 'HMS500A16', 'ANCEF IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'CEFAZOLIN SODIUM [MART.]', 'CEFAZOLIN SODIUM [WHO-DD]', 'DTXSID901015786', 'HMS1570C14', 'HMS1920K07', 'HMS2091A10', 'HMS2097C14', 'HMS2230I22', 'HMS3260H10', 'HMS3714C14', 'CEFAZOLIN SODIUM SALT [MI]', 'HY-B1078', 'sodium (6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Tox21_500274', 'BDBM50247885', 'CCG-40011', 's4595', 'AKOS015895533', 'CEFAZOLIN SODIUM [ORANGE BOOK]', 'CEFAZOLIN SODIUM [EP MONOGRAPH]', 'CS-4634', 'LP00274', 'CEFAZOLIN SODIUM [USP MONOGRAPH]', 'Cefazolin sodium salt, 89.1-110.1%', 'NCGC00093731-01', 'NCGC00260959-01', '3-(((5-Methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-cephem-4-carboxylate', 'AC-13166', 'AC-31729', 'AS-12230', 'Sodium (6R,7R)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'EU-0100274', 'C 5020', 'C-2465', 'C08098', 'D00905', 'EN300-6731106', 'Q27106104', 'Z2756516844', 'Cefazolin sodium salt, Antibiotic for Culture Media Use Only', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)amino)-, (6R-trans)-, sodium salt', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-, sodium salt, (6R,7R)- (1:1)', 'sodium (6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium (6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium (6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-((5-methyl-1,3,4-thiadiazol-2-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium (6R-trans)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(1H-tetrazol-1-ylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'sodium 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate', 'sodium 7beta-(1H-tetrazol-1-yl)acetamido-3-(2-methyl-1,3,4-thiadiazol-5-yl)thiomethyl-3-cephem-4-carboxylate', 'sodium 7beta-[2-(1H-tetrazol-1-yl)-acetamido]-3-(2-methyl-1,3,4-thiadiazol-5-yl)thiomethyl-3-cephem-4-carboxylate', 'sodium 7beta-[2-(1H-tetrazol-1-yl)acetamido]-3-(2-methyl-1,3,4-thiadiazol-5-yl)thiomethyl-3-cephem-4-carboxylate', 'Sodium cefazolin; Sodium cephazolin', 'cefazolin', 'Cefazolin (sodium)', '27164-46-1']	454.030014	-0.7987999999999997	missing	mcebio	pluskal_mce_1D3_G22_id
FUSNMLFNXJSCDI-UHFFFAOYSA-N	FUSNMLFNXJSCDI	Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1	Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1	tolnaftate	"['tolnaftate', '2398-96-1', 'Tolnaphthate', 'Tinactin', 'Tonoftal', 'Sporiline', 'Tolsanil', 'Dermoxin', 'Tinaderm', 'Aftate', 'Focusan', 'Pitrex', 'Tinavet', 'Naphthiomate T', 'Chinofungin', 'Phytoderm', 'Timoped', 'Fungistop', 'HI-Alazin', 'Tolnaftato', 'Tolnaftatum', 'Separin', 'Sorgoa', 'Tritin', 'Sch 10144', 'O-2-Naphthyl m,N-dimethylthiocarbanilate', 'Dungistop', 'Tniaderm', 'Naphthiomate-T', 'Hi-alarzin', '2-Naphthyl N-methyl-N-(3-tolyl)thionocarbamate', 'Tolnaftatum [INN-Latin]', 'Tolnaftato [INN-Spanish]', 'm,N-Dimethylthiocarbanilic acid O-2-naphthyl ester', 'Prestwick_472', 'Methyl (3-methylphenyl)carbamothioic acid O-2-naphthalenyl ester', 'Carbamothioic acid, methyl(3-methylphenyl)-, O-2-naphthalenyl ester', ""Dr. Scholl's athlete's foot spray"", 'O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate', 'NSC 233648', 'Carbanilic acid, m,N-dimethylthio-, O-2-naphthyl ester', 'Carbanilic acid, N,m-dimethylthio-, O-2-naphthyl ester', 'EINECS 219-266-6', 'UNII-06KB629TKV', 'NSC-233648', 'BRN 2752620', '06KB629TKV', 'CHEBI:9620', 'MLS000028526', 'DTXSID3042477', 'N-methyl-N-(3-methylphenyl)-1-naphthalen-2-yloxy-methanethioamide', 'O-Naphthalen-2-yl N-Methyl-N-(3-Methylphenyl)Thiocarbamate', 'MFCD00056611', 'O-naphthalen-2-yl methyl(m-tolyl)carbamothioate', 'SCH-10144', 'O-2-naphthyl methyl(3-methylphenyl)carbamothioate', 'N-methyl-N-(3-methylphenyl)-1-(naphthalen-2-yloxy)methanethioamide', 'SMR000058288', 'DTXCID1022477', 'Tolnaftato [DCIT]', 'NSC233648', 'Tolnaftate [USAN:USP:INN:BAN:JAN]', 'NCGC00016610-01', 'Methyl-(3-methylphenyl)carbamothioic acid O-2-naphthyl ester', 'Tinavet (Veterinary)', 'Genaspore cream', 'Tinactin powder', 'CAS-2398-96-1', 'Tinactin cream', 'Pitrex cream', 'Tolnaftatum (INN-Latin)', 'Tolnaftato (INN-Spanish)', 'Carbamothioic acid, N-methyl-N-(3-methylphenyl)-, O-2-naphthalenyl ester', 'TOLNAFTATE (MART.)', 'TOLNAFTATE [MART.]', 'TOLNAFTATE (USP-RS)', 'TOLNAFTATE [USP-RS]', 'Zeasorb-AF powder', 'Tinactin (TN)', 'Separin (TN)', 'Tinactin plus powder', 'Ting antifungal cream', 'NP-27 Powder', 'Ting antifungal powder', 'TOLNAFTATE (EP MONOGRAPH)', 'TOLNAFTATE [EP MONOGRAPH]', 'NP-27 Cream', 'Tinactin aerosol liquid', 'Tinactin aerosol powder', 'NP-27 Spray Powder', 'TOLNAFTATE (USP MONOGRAPH)', 'TOLNAFTATE [USP MONOGRAPH]', 'Tinactin jock itch cream', 'Aftate for jock itch gel', 'Tolnaftate (USAN:USP:INN:BAN:JAN)', 'Tinactin plus aerosol powder', 'Ting antifungal spray liquid', 'Ting antifungal spray powder', ""Aftate for athlete's foot gel"", 'TOLNAFRATE', 'Tinactin jock itch spray powder', 'Tinactin jock itch aerosol powder', 'SR-01000003084', 'Aftate for jock itch sprinkle powder', 'tolnoftate', 'Tolmaftate', 'Absorbine', 'Fungifoam', 'O-2-Naphthyl N,N-dimethylthiocarbanilate', 'Tineacide', 'Tolnafate', 'meijerantifungal', 'TolnaftateD', 'Aftate for jock itch aerosol spray powder', 'ProClearz', 'Targetantifungal', 'Sanafitil Crema', 'sunmarkantifungal', 'Tolnaftate Oil', 'Conazolantifungal', 'Fungus Relief', 'Tinactin antifungal deodorant powder aerosol', 'Tolnaftate serum', 'Tolnaftate; O-Naphthalen-2-yl methyl(3-methylphenyl)carbamothioate', 'Nail Renew', 'Silka Antifungal', 'TM-Tolnaftate', 'Tolnaftate Spray', 'Winco Antifungal', 'Molecular AF', 'Micotrin AL', 'Nail Renu', 'Clarus Antifungal', 'Hi Vetic', 'Mycozyl AL', 'Novonail Solution', 'Ongo-Fin', 'TinactinAntifungal', 'Tolnafi-AL', 'Smooth AF', 'Dg Athletes Foot', 'Jock Itch Powder', 'Bengama Antifungal', 'Bengama-Tolnaftate', 'Careall Tolnaftate', 'Formula 3', 'Fungablend 10', 'Tolnaftate 1%', 'antifungalfoot care', 'KERACTILPlus', 'TM-Tolnaftate LR', 'Gadaderm Antifungal', 'O-2-Naphthyl methyl(3-methylphenyl)thiocarbamate', 'Villimed Antifungal', 'Equate Liquid Foot', 'Toe Area Treatment', 'TolnaftateAntifungal', 'Tinavet Cream 1%', 'Athlete Foot Powder', 'Fungal Nail Renewal', 'Micomitin Antifungal', 'Walgreens Tolnaftate', 'HC Max Hongo Cura', 'Homehealth Antifungal', 'Tolnaftate Antifungal', 'up and up antifungal', 'CANESPIES', 'Equate Athletes Foot', 'MIRACURE', 'Formula 7 THEGEL', 'HC Max Anti Fungal', 'HC Max Anti-Fungal', 'Dr. Gs Clear Nail', 'Tolnaftate Cream 1%', 'FLAWLESS NAILS', 'FUNGINIX AF', 'HONGOSAN DSP', 'Family Care Tolnaftate', 'Opti-Nail 2-in-1', 'Winco Foods Tolnaftate', 'Athletes FootAntifungal', 'Derman antifungal cream', 'Antifungal Liquid Spray', 'Antifungal Powder Spray', 'Antifungal Spray Liquid', 'Flexitol Medicated Foot', 'Foot and Sneaker Spray', 'Spectrum_000963', 'Tolnaftate Powder Spray', 'Walgreens Athletes Foot', 'Rite Aid Athletes Foot', 'Western FamilyAntifungal', 'Formula 7-The Solution', 'TOLNAFTATE [MI]', 'Dg Health Athletes Foot', 'Foot Odor Control Spray', 'Personal Care Antifungal', 'Xtracare Antifungal Foot', 'TOLNAFTATE [INN]', 'TOLNAFTATE [JAN]', 'Foot Odor Control Powder', 'Forticept Antifungal Balm', 'Fungi Nail Toe and Foot', 'Lotrimin Daily Prevention', 'Opera_ID_1698', 'Prestwick0_000070', 'Prestwick1_000070', 'Prestwick2_000070', 'Prestwick3_000070', 'Quality Choice Antifungal', 'Spectrum2_000950', 'Spectrum4_000360', 'Spectrum5_001000', 'BlistexOdor-Eaters Powder', 'SKINHEAL ANTIFUNGAL', 'TOLNAFTATE [INCI]', 'TOLNAFTATE [USAN]', 'CVS Health Athletes Foot', 'Aftate Athlete Foot Cream', 'Bio-scriptives Extreme AF', 'Family Wellness Tolnaftate', 'Odor Control Powder Spray', 'TheraCare Antifungal Cream', 'TOLNAFTATE [VANDF]', 'Athlete Foot 2 Way Spray', 'HC Max For Athletes Foot', 'Relispray Antifungal Liquid', 'cid_5510', 'NATUREPLEX TOLNAFTATE', 'SCHEMBL3520', 'TopCareTolnaftate Antifungal', 'Cidacin Antifungal Treatment', 'Foot Works HealthyAntifungal', 'Fungi Nail Anti-Fungal Pen', 'Leader Antifungal Tolnaftate', 'Meijer Athletes Foot Liquid', 'Nailene Antifungal Treatment', 'Rugby Tolnaftate 1% Powder', 'Tolcylen Antifungal Solution', 'Kerasal Athletes Foot powder', 'TOLNAFTATE [WHO-DD]', 'Atopalm Tolnaftate Antifungal', 'Fungicure Anti-Fungal Liquid', 'BSPBio_000259', 'HC MAX FOR JOCK ITCH', 'KBioGR_000799', 'KBioSS_001443', 'ANTIFUNGALFor Athletes Foot', 'Dr Canuso Fungal Nail Eraser', 'Lotrimin Daily Prevention Deo', 'MLS001146910', 'O-(2-naphthyl) N-methyl-N-(m-tolyl)carbamothioate', 'CHEMBL83668', 'DivK1c_000334', 'SPECTRUM1500583', 'Terpenicol Antifungal Solution', 'Dr. Canuso Foot Repair Serum', 'Dr. Luke Fungal Nail Renewal', 'First Aid Antifungal Medicated', 'SPBio_000920', 'SPBio_002180', 'Up and Up Soothing Antifungal', 'AVON HeXashield Athletes Foot', 'Woodwards Mycocide Clinical NS', 'Antifungal Cream Tolnaftate 1%', 'BPBio1_000285', 'CLARUS AC Antifungal Solution', 'Dermatool Fungal Nail Treatment', 'Foot Odor Control Powder Spray', 'Foot Odor Control Spray Powder', 'Tolnaftate (JP17/USP/INN)', 'TOLNAFTATE [GREEN BOOK]', 'CR-371059 Tolnaftate 1%', 'Defense Antifungal Medicated Bar', 'Smart Sense Tolnftate Antifungal', 'Thera plus Antifungal Tolnaftate', 'BDBM39349', 'DERMATOOL Fungal Nail Solution', 'HMS501A16', 'KBio1_000334', 'KBio2_001443', 'KBio2_004011', 'KBio2_006579', 'Tolnaftate for system suitability', 'D01AE18', 'Smart Sense Tolnaftate Antifungal', 'Meijer Athletes Foot Liquid Spray', 'NINDS_000334', 'Tolnaftate Cream 1% ANTIFUNGAL', 'Tolnaftate Powder Spray Talc Free', 'Tolnaftate Powder Spray-Talc Free', 'Antifungal Continuous Liquid Spray', 'Antifungal Liquid Maximum Strength', 'GoodSense Athletes Foot Antifungal', 'HMS1568M21', 'HMS1921E21', 'HMS2092O05', 'HMS2095M21', 'HMS2231O21', 'HMS3373P10', 'HMS3655D15', 'HMS3712M21', 'LUCKY SUPER SOFT ANTIFUNGAL', 'Maximum Strength Antifungal Liquid', 'Meijer Antifungal Tolnaftate Cream', 'Pharmakon1600-01500583', 'Signature Athletes Foot Antifungal', 'AVON HeXashield Athletes FootCream', 'Derman Antifungal Powder Tolnaftate', 'PHYTOZINE RINGWORM TREATMENT', 'Premier Value Tolnaftate Antifungal', 'AMY23403', 'BCP12071', 'FUNGINIX JOCK ITCH TREATMENT', 'HY-B0370', 'CR-371059 Tolnaftate 1% Cream', 'Quality Choice Tolnaftate Antifungal', 'Tox21_110521', 'Tox21_301363', 'CVS Health Antifungal Anthletes Foot', 'Kiss Fungi-GoneAnti-fungal Treatment', 'N-Methyl-(3-methylphenyl)-carbamothioic acid, O-2-naphthalenyl ester', 'NATUREPLEX TOLNAFTATEANTIFUNGAL', 'NSC757355', 's2058', 'Athletes Foot Antifungal Liquid Spray', 'GoodSense Powder Jock Itch Antifungal', 'Tolnaftate Athletes Foot Powder Spray', 'AKOS005111014', 'FUNGISOLVE TOLNAFTATE ANTIFUNGAL', 'Kerasal for Athletes Foot Silky Clear', 'Tox21_110521_1', 'AC-5548', 'CCG-212827', 'DB00525', 'KS-5115', 'NSC-757355', 'IDI1_000334', 'Signature Care Athletes Foot Antifungal', 'Antifungal Powder Spray with Baking Soda', 'NCGC00016610-02', 'NCGC00016610-03', 'NCGC00016610-04', 'NCGC00016610-05', 'NCGC00016610-07', 'NCGC00016610-08', 'NCGC00023506-03', 'NCGC00255761-01', 'First Aid Antifungal Medicated Cream 1oz', 'SY052307', 'Carbamothioic acid, O-2-naphthalenyl ester', 'SBI-0051538.P002', 'Antifungal TolnaftateLiquid Continuous Spray', 'Gold Mountain Beauty Fungal Nail Eliminator', 'Gold Mountain Beauty Intensive Repair Serum', 'Maximum Strength Anti Fungal Tolnaftate 1%', 'AB00052111', 'FT-0603605', 'NS00000538', 'SW196682-3', 'T3059', 'Tolnaftate Jock Itch Powder Spray Talc Free', 'Tolnaftate Jock Itch Powder Spray-Talc Free', 'Dr. Scholls Instant Cool Athletes Foot Wipes', 'First Aid Antifungal Medicated Cream 0.5 Oz', 'Premier Solutions Antifungal Tolnaftate Liquid', 'Premier Solutions Antifungal Tolnaftate Powder', 'Signature Care Antifungal Cream Tolnaftate 1%', 'Barielle Fungus Rx Maximum Strength Anti-fungal', 'D00381', 'H10435', 'O-naphthalen-2-ylmethyl(m-tolyl)carbamothioate', 'Walgreens Maximum Strength Jock Itch Antifungal', 'Wick Storm Tea Tree Antifungal Foot Body Wash', '0-2-NAPHTHYL M,N-DIMETHYLTHIOCARBANILATE', 'AB00052111_17', 'AB00052111_18', 'LUCKY SUPER SOFT ANTIFUNGALFor Athletes Foot', 'Meijer Maximum Strength Anthletes foot Antifungal', 'Meijer Maximum Strength Athletes Foot Antifungal', 'Tolnaftate Athletes Foot Powder Spray Talc Free', 'A817026', 'Antifungal Athlete Foot Cream to Powder Tolnaftate', 'EN300-18386589', 'O-(naphthalen-2-yl) methyl(m-tolyl)carbamothioate', 'PHYTOZINE RINGWORM TREATMENTMAXIMUM STRENGTH', 'Q415238', 'Carbanilic acid,m-dimethylthio-, O-2-naphthyl ester', 'Carbanilic acid,N-dimethylthio-, O-2-naphthyl ester', 'Meijer Maximum Strength Jock Itch Relief Antifungal', 'SR-01000003084-2', 'SR-01000003084-4', 'W-107363', 'BRD-K44273375-001-04-5', 'BRD-K44273375-001-14-4', 'BRD-K44273375-001-23-5', 'O-(2-Naphthyl) methyl(3-methylphenyl)thiocarbamate #', 'Z2065671220', 'Methyl(3-methylphenyl)carbamothioic Acid O-2-Naphthyl Ester', 'N-methyl-N-(m-tolyl)thiocarbamic acid O-(2-naphthyl) ester', 'ProClearzMaximum Strength Fungal Shield Brush-on Antifungal', 'SmartSense Maximum Strength Athletes Foot Relief antifungal', 'Tolnaftate, European Pharmacopoeia (EP) Reference Standard', 'Barielle Professional Maximum Strength Fungus Rx Antifungal Pro', 'CARBANILIC ACID, M,N-DEMETHYLTHIO-, 0-2-NAPHTHYL ESTER', 'Dr. Scholls Instant Cool Athletes foot treatment with Menthol', 'O-Naphthalen-2-yl  N-methyl-N-(3-methylphenyl)thiocarbamate', 'Proclearz Maximum Strength Fungal Shield Brush-ON Antifungal', 'Signature Black Bottle Tea Tree Antifungal Foot and Body Wash', 'Tolnaftate, United States Pharmacopeia (USP) Reference Standard', 'CARBAMOTHIOIC ACID, METHYL(3-METHYLPHENYL)-,0-2-NAPHTHALENYL ESTER', 'Good Neighbor Pharmacy Maximum Strength Athletes Foot Relief Antifungal', 'methyl-[3-methyl-2-(2-naphthyl)phenyl]carbamothioic S-acid;Tolnaftate', 'N-methyl-N-(3-methylphenyl)carbamothioic acid O-(2-naphthalenyl) ester', 'Tolnaftate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Tinactin pound>>Tinaderm pound>>Aftate pound>>NP-27 pound>>NP 27 pound>> NP27', 'Tolnaftate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Tolnaflate', 'Tolnaftate-10KG', 'Carbamothiolic Acid', 'N-dimethylthiocarbanilate', 'O-naphthalen-2-yl methyl(3-methylphenyl)carbamothioate', 'STL069548', 'DB-046313', 'NP-27', 'tolnaftate', 'Tolnaftate', '2398-96-1']"	307.103085	3.6221700000000014	positive	mcebio	pluskal_mce_1D3_G22_id
LDEKQSIMHVQZJK-CAQYMETFSA-N	LDEKQSIMHVQZJK	CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	TENOFOVIR ALAFENAMIDE	['TENOFOVIR ALAFENAMIDE', '379270-37-8', 'GS-7340', 'GS 7340', 'UNII-EL9943AG5J', 'EL9943AG5J', 'GS-734003', '383365-04-6', 'CHEBI:90926', 'Vemlidy', 'L-Alanine, N-((S)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate', 'TAF', '(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate', 'GS7340', '1-METHYLETHYL N-((S)-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)PHENOXYPHOSPHINYL)-L-ALANINATE', 'propan-2-yl (2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate', 'J4414G3BUK', 'Tenofovir Alafenamide [USAN]', 'TFV Alafenamide', 'GS-7339', 'Tenofovir Alafenamide [USAN:INN]', 'L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester', 'N-((R)-(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-L-alanine 1-methylethyl ester', 'propan-2-yl N-((S)-((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)-L-alaninate', 'propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate', 'UNII-J4414G3BUK', 'SCHEMBL3107149', 'CHEMBL2107825', 'GS-7340 Tenofovir alafenamide', 'DTXSID50958941', 'EX-A610', 'GS-7340; Tenofovir alafenamide', 'Tenofovir alafenamide-d5 fumarate', 'LDEKQSIMHVQZJK-CAQYMETFSA-N', 'Tenofovir alafenamide (USAN/INN)', 'TENOFOVIR ALAFENAMIDE [MI]', 'TENOFOVIR ALAFENAMIDE [INN]', 'L-Alanine, N-((R)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'N-[(R)-[[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-L-alanine 1-Methylethyl Ester', 'MFCD23843796', 'AKOS016009341', 'TENOFOVIR ALAFENAMIDE [WHO-DD]', 'CCG-269506', 'CS-3366', 'DB09299', '1ST157798D5', 'NCGC00390564-03', 'NCGC00390564-04', 'AC-29893', 'AS-55942', 'GS-7340?', 'HY-15232', 'NS00073274', 'S7856', 'Tenofovir Alafenamide (Prodrug of tenofovir)', 'D10428', 'EN300-7398411', 'Q22075912', 'Sp-Tenofovir-phosphonamidate, phenyl, L-alanine isopropyl ester', '(S)-Isopropyl 2-((S)-(((R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)(phenoxy)phosphorylamino)propanoate', '9-[(r)-2-[[(s)-[[(s)-1-(isopropoxycarbonyl)ethyl]amino]phenoxyphosphinyl]methoxy]propyl]adenine', 'L-Alanine, Sp-N-[[[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethyl]oxy]methyl]phenoxyphosphinyl]-, isopropyl ester', 'isopropyl (2S)-2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-phenoxy-phosphoryl]amino]propanoate', '1392275-56-7', 'Tenofovir alafenamide hemifumarate', 'Tenofovir Alafenamide fumarate', 'GS-7340 Hemifumarate', 'GS-7340-03', 'GS-7340 (hemifumarate)', 'Vemlidy (TN)', 'CHEMBL2364637', 'CHEBI:90923', 'DTXSID401027740', '(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate fumarate(2:1)', 'EX-A2641', 'L-Alanine, N-((S)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester, (2E)-2-butenedioate (2:1)', 'MFCD30534429', 's4427', 'AC-30255', 'Tenofovir alafenamide fumarate (USAN/JAN)', 'TENOFOVIR ALAFENAMIDE FUMARATE [MI]', 'TENOFOVIR ALAFENAMIDE FUMARATE [JAN]', 'TENOFOVIR ALAFENAMIDE FUMARATE (2:1)', 'D10605', 'TENOFOVIR ALAFENAMIDE FUMARATE [WHO-DD]', 'EN300-33145744', 'TENOFOVIR ALAFENAMIDE FUMARATE [ORANGE BOOK]', 'DESCOVY COMPONENT TENOFOVIR ALAFENAMIDE FUMARATE', 'ODEFSEY COMPONENT TENOFOVIR ALAFENAMIDE FUMARATE', 'Q27162911', 'SYMTUZA COMPONENT TENOFOVIR ALAFENAMIDE FUMARATE', 'BIKTARVY COMPONENT TENOFOVIR ALAFENAMIDE FUMARATE', 'TENOFOVIR ALAFENAMIDE FUMARATE COMPONENT OF BIKTARVY', 'TENOFOVIR ALAFENAMIDE FUMARATE COMPONENT OF DESCOVY', 'TENOFOVIR ALAFENAMIDE FUMARATE COMPONENT OF GENVOYA', 'TENOFOVIR ALAFENAMIDE FUMARATE COMPONENT OF ODEFSEY', 'TENOFOVIR ALAFENAMIDE FUMARATE COMPONENT OF SYMTUZA', '(2E)-but-2-enedioic acid; bis(propan-2-yl (2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate)', '(S)-isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate hemifumarate', '1-METHYLETHYL N-((S)-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL(PHENOXYPHOSPHINOYL)-L-ALANINATE, (2E)-2-BUTENEDIOATE', 'bis{9-[(2R,5S,7E)-2,7,10-trimethyl-5,8-dioxo-5-phenoxy-3,9-dioxa-6-aza-5lambda5-phosphaundecan-1-yl]-9H-purin-6-aminium} (2E)-but-2-enedioate', 'bis{propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate} (2E)-but-2-enedioate', 'TENOFOVIR ALAFENAMIDE', 'Tenofovir alafenamide hemifumarate', '1392275-56-7']	476.193705	1.7014600000000006	both	mcebio	pluskal_mce_1D3_G22_id
WIEJADKUYLLKPX-UHFFFAOYSA-N	WIEJADKUYLLKPX	Cc1nn(-c2ccccc2)c2c1cc(C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)s2	Cc1nn(-c2ccccc2)c2c1cc(C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)s2	306959-01-3	['306959-01-3', 'N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide', 'MYLS22', 'N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxamide', 'Oprea1_121063', 'Oprea1_552491', 'MYLS22?', 's9885', 'STK374883', 'AKOS001017070', 'CCG-105016', 'AC-36947', 'BS-45500', 'HY-136446', 'CS-0129450', 'EN300-333633', 'F77226', 'SR-01000410938', 'SR-01000410938-1', 'Z27662150', '3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (1,5-dimethyl-3-oxo', '306959-01-3', 'MYLS22', '306959-01-3']	443.141596	3.992250000000003	both	mcebio	pluskal_mce_1D3_G22_id
YPBATNHYBCGSSN-VWPFQQQWSA-N	YPBATNHYBCGSSN	CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	MEZLOCILLIN	['MEZLOCILLIN', '51481-65-3', 'Mezlin', 'Mezlocilina', 'Mezlocillinum', 'Mezlocilline', 'Multocillin', 'Baypen', 'CHEBI:6919', '(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Mezlocillin acid', 'OH2O403D1G', '(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXSID1023316', 'Bay-f 1353', 'BAY-F-1353', '6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid', 'NCGC00167470-01', '(2S,5R,6R)-3,3-Dimethyl-6-((R)-2-(3-(methylsulfonyl)-2-oxo-1-imidazolidinecarboxamido)-2-phenylacetamido)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-6-((R)-2-(3-(methylsulfonyl)-2-oxoimidazolidine-1-carboxamido)-2-phenylacetamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Mezlocillin (USAN/INN)', 'Mezlocilina [INN-Spanish]', 'Mezlocilline [INN-French]', 'Mezlocillinum [INN-Latin]', 'UNII-OH2O403D1G', 'Mezlocillin [USAN:INN:BAN]', '59798-30-0', 'Mezlocillin,(S)', '(2S,5R,6R)-3,3-Dimethyl-6-[(R)-2-[3-(methylsulfonyl)-2-oxo-1-imidazolidinecarboxamido]-2-phenylacetamido]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'EINECS 257-233-8', 'MEZLOCILLIN [MI]', 'MEZLOCILLIN [INN]', 'MEZLOCILLIN [USAN]', 'Epitope ID:120371', 'MEZLOCILLIN [VANDF]', 'CHEMBL1731', 'MEZLOCILLIN [MART.]', 'SCHEMBL34075', 'MEZLOCILLIN [WHO-DD]', 'DTXCID603316', 'GTPL12272', 'HY-B1466A', 'Tox21_112474', 'AKOS016010407', 'DB00948', '(methylsulfonyl)-2-oxoimidazolidine-1-', 'carboxamido)-2-phenylacetamido)-7-oxo-', 'NCGC00167470-03', 'NCGC00167470-05', '6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid', 'AS-11668', 'CAS-51481-65-3', 'CS-0013695', 'NS00004129', 'C07221', 'D05021', 'A828617', 'EN300-19734688', '(2S,5R,6R)-3,3-dimethyl-6-((R)-2-(3-', 'Q3307752', '(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxidanylidene-imidazolidin-1-yl)carbonylamino]-2-phenyl-ethanoyl]amino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[[(3-methylsulfonyl-2-oxo-1-imidazolidinyl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(2R)-2-[(3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(2R)-2-{[(3-methanesulfonyl-2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((((3-(METHYLSULFONYL)-2-OXO-1-IMIDAZOLIDINYL)CARBONYL)AMINO)PHENYLACETYL)AMINO)-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((((3-(methylsulfonyl)-2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[(2R)-2-[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]-2-phenylacetyl]amino]-7-oxo-, (2S,5R,6R)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-6-[[(2R)-[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]phenylacetyl]amino]-7-oxo-, (2S,5R,6R)-', 'MEZLOCILLIN SODIUM', '42057-22-7', 'Mezlocillin (sodium)', 'Baycipen', 'RX227TP94U', 'CHEBI:52067', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]phenylacetyl]amino]-7-oxo-, monosodium salt, [2S-[2alpha,5alpha,6beta(S*)]]-', 'Sodium mezlocillin', 'sodium;(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Monosodium mezlocillin', 'Mezlocillin sodium salt', 'Antibiotic bay-f 1353', 'UNII-RX227TP94U', 'Mezlocillin Sodium [USP:JAN]', 'sodium (2S,5R,6R)-3,3-dimethyl-6-((R)-2-(3-(methylsulfonyl)-2-oxoimidazolidine-1-carboxamido)-2-phenylacetamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'EINECS 255-640-5', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((((3-(methylsulfonyl)-2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta(S*)))-', 'Mezlocillin Sodium ,(S)', 'Mezlocillin sodium (USP)', 'SCHEMBL41074', 'CHEMBL1697708', 'MEZLOCILLIN SODIUM [VANDF]', 'HY-B1466', 'MEZLOCILLIN SODIUM [WHO-DD]', 'MEZLOCILLIN SODIUM SALT [MI]', 'MFCD07793332', 'AKOS025310095', 'CS-5307', 'MEZLOCILLIN SODIUM [USP IMPURITY]', 'AS-13977', 'D05022', 'W-110967', 'Q27123145', 'Mezlocillin sodium, Antibiotic for Culture Media Use Only', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((((3-(METHYLSULFONYL)-2-OXO-1-IMIDAZOLIDINYL)CARBONYL)AMINO)PHENYLACETYL)AMINO)-7-OXO-, MONOSODIUM SALT, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((2R)-(((3-(methylsulfonyl)-2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-7-oxo-, monosodium salt, (2S,5R,6R)-', 'Sodium (2S,5R,6R)-3,3-dimethyl-6-[(R)-2-[3-(methylsulfonyl)-2-oxo-1-imidazolidinecarboxamido]-2-phenylacetamido]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate', 'sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate', 'MEZLOCILLIN', 'Mezlocillin (sodium)', '42057-22-7']	539.114455	-0.2885099999999979	both	mcebio	pluskal_mce_1D3_G22_id
JMSVCTWVEWCHDZ-UHFFFAOYSA-N	JMSVCTWVEWCHDZ	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1O	SYRINGIC ACID	['SYRINGIC ACID', '530-57-4', '4-Hydroxy-3,5-dimethoxybenzoic acid', '3,5-Dimethoxy-4-hydroxybenzoic acid', 'Cedar acid', 'Gallic acid 3,5-dimethyl ether', 'Benzoic acid, 4-hydroxy-3,5-dimethoxy-', '3,5-Dimethoxy-4-hydroxybenzyl acid', 'NSC 2129', 'EINECS 208-486-8', 'BRN 2115262', 'UNII-E390O181H5', 'CHEBI:68329', 'AI3-24376', 'NSC-2129', 'MFCD00002552', '4-Hydroxy-3,5-dimethoxy-benzoic acid', 'E390O181H5', 'CHEMBL1414', 'DTXSID0060191', '4-10-00-01995 (Beilstein Handbook Reference)', '4-Hydroxy-3,5-dimethoxybenzoicacid', '2,6-DIMETHOXY-4-CARBOXYPHENOL', '3,5-dimethoxy-4-oxidanyl-benzoic acid', 'Syringlicacid', 'SpecPlus_000485', 'Spectrum3_001866', 'Spectrum5_000963', 'Syringic acid, >=95%', 'bmse000607', 'bmse010206', 'SCHEMBL42751', 'BSPBio_003312', 'SYRINGIC ACID [INCI]', 'DivK1c_006581', '3,5-Dimethyl-4-hydroxybenzoate', 'DTXCID2041337', 'KBio1_001525', 'KBio3_002814', '3,5-Dimethoxy-4-hydroxybenzoate', 'NSC2129', 'HMS3885G17', 'Syringic acid, analytical standard', 'HY-N0339', 'BBL012974', 'BDBM50187132', 's3629', 'STL163855', 'AKOS000269664', 'AC-7975', 'CCG-214218', 'PS-8244', 'NCGC00178148-01', '1ST40130', 'SY005479', 'DB-022071', 'CS-0008899', 'G0014', 'NS00001894', 'EN300-117146', '3 pound not5-DIMETHOXY-4-HYDROXYBENZOICACID', 'Q408428', 'Q-100604', 'BRD-K51980294-001-01-9', 'F3157-0001', 'Z1255360342', '3,5-Dimethoxy-4-hydroxybenzoic acid, 4-Hydroxy-3,5-dimethoxy-benzoic acid', 'IJP', 'InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12', 'SYRA', '3,5-dimethyl ether Gallic Acid', '3,5-dimethoxy-4-hydroxy benzoic acid', '3,5-DIMETHOXY-4-HYDROXYBENZOICACID', 'FT-0632317', 'A14823', 'SYRINGIC ACID', 'Syringic acid', '530-57-4']	198.052823	-0.33434	missing	mcebio	pluskal_mce_1D3_G22_id
HSSJYSJXBOCKQM-GVTGEURHSA-N	HSSJYSJXBOCKQM	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C	CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	Methylprotodioscin	['Methylprotodioscin', 'Methyl protodioscin', '54522-52-0', '1VJB6VV6IA', 'CHEBI:81110', 'CCRIS 4125', 'NSC-698790', 'UNII-1VJB6VV6IA', '22-METHOXYLPROTODIOSCIN', 'CHEMBL453625', '22-O-METHYLPROTODIOSCIN', 'DTXSID301031695', 'EX-A3795', 'HY-N0863', 'CCG-270624', 'CS-3910', 'MS-31916', 'S9300', 'C17468', 'Q27155066', '(3.BETA.,22.ALPHA.,25R)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-METHOXYFUROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4))-.BETA.-D-GLUCOPYRANOSIDE', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-METHOXYFUROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4))-', '3.BETA.,26-DIHYDROXY-22.ALPHA.-METHOXYFUROST-5-ENE 3-O-.BETA.-CHACOTRIOSIDE 26-O-.BETA.-D-GLUCOPYRANOSIDE', 'beta-D-Glucopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)-22-methoxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-', 'MFCD30478892', 'NSC-698790; Smilax saponin B', 'Methylprotodioscin', 'Methyl protodioscin', '54522-52-0']	1062.561074	-1.3255999999999832	missing	mcebio	pluskal_mce_1D3_G22_id
SCKYRAXSEDYPSA-UHFFFAOYSA-N	SCKYRAXSEDYPSA	Cc1cc(=O)n(O)c(C2CCCCC2)c1	Cc1cc(=O)n(O)c(C2CCCCC2)c1	CICLOPIROX	['CICLOPIROX', '29342-05-0', 'Loprox', 'Penlac', 'HOE 296b', 'cyclopirox', 'Ciclopiroxum', 'Terit', 'HOE-296b', '2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-', 'Ciclopirox gel', 'Loprox cream', 'Ciclopiroxum [INN-Latin]', 'Loprox Gel', '6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone', '6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one', 'Ciclodan', 'CNL8', 'HOE296b', 'EINECS 249-577-2', 'UNII-19W019ZDRJ', 'Ciclopirox (Penlac)', '19W019ZDRJ', 'CHEBI:453011', 'Loprox (TN)', '2(1H)-Pyridone, 6-cyclohexyl-1-hydroxy-4-methyl-', 'DTXSID9048564', 'Ciclopirox [USAN:USP:INN:BAN]', '29342-05-0 (free)', 'Stieprox', 'Ciclopiroxum (INN-Latin)', 'Ciclopirox Olamin', 'Ciclopirox-Olamin', 'CICLOPIROX (MART.)', 'CICLOPIROX [MART.]', '6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one', 'CICLOPIROX (USP-RS)', 'CICLOPIROX [USP-RS]', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone', '6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one', 'CICLOPIROX (EP MONOGRAPH)', 'CICLOPIROX [EP MONOGRAPH]', 'CICLOPIROX (USP MONOGRAPH)', 'CICLOPIROX [USP MONOGRAPH]', 'Ciclopirox (USAN:USP:INN:BAN)', 'MLS002153867', 'Penlac (TN)', 'Ciclopirox (USP/INN)', 'SMR001233223', 'Ciclopirox; 6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one', 'CICLOPIROX [MI]', 'CICLOPIROX [INN]', 'Prestwick0_000541', 'Prestwick1_000541', 'Prestwick2_000541', 'Prestwick3_000541', 'Spectrum2_000146', 'Spectrum3_000351', 'Spectrum4_000288', 'Spectrum5_000747', 'CICLOPIROX [USAN]', 'CICLOPIROX [VANDF]', '6-cyclohexyl-1-hydroxy-4-methyl-pyridin-2-one', 'CHEMBL1413', 'CICLOPIROX [WHO-DD]', 'SCHEMBL34424', 'BSPBio_000581', 'BSPBio_002041', 'KBioGR_000816', '6-Cyclohexyl-1-hydroxy-4-methyl-2-(1H)-pyridone', 'cid_38911', 'BIDD:GT0080', '(6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone)', 'SPBio_000252', 'SPBio_002502', 'BPBio1_000641', 'CICLOPIROX [ORANGE BOOK]', 'Ciclopirox, >=98% (HPLC)', 'DTXCID2028193', 'BDBM66087', 'GTPL11349', 'KBio3_001261', '6-CYCLOHEXYL-1-HYDROXY-4-METHYL-1H-PYRIDIN-2-ONE', 'D01AE14', 'G01AX12', 'HMS3656I12', 'BCP28530', 'HY-B0450', 'MFCD00599441', 's2528', 'AKOS015895717', 'AB06517', 'CCG-266632', 'DB01188', 'KS-5085', 'NCGC00017112-04', 'NCGC00017112-05', 'NCGC00017112-06', 'NCGC00017112-08', 'NCGC00017112-11', 'NCGC00178850-01', 'NCGC00178850-02', 'AC-24195', 'SBI-0206690.P002', 'HOE 296; HOE-296;Ciclopiroxum; Penlac', '1-hydroxy-4-methyl-6-cyclohexyl-2-pyridone', 'NS00010120', 'SW196923-5', '6-cyclohexyl-1-hydroxy-4-methyl-2-pyridinone', 'D03488', 'EN300-197928', 'AB00053438_09', 'AB00053438_10', 'AB00053438_11', 'A819878', 'Q419468', 'SR-05000001589-5', 'W-106995', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone #', 'BRD-K13044802-213-04-1', 'BRD-K13044802-213-09-0', 'Z1509504366', '2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-pyridone', 'Ciclopirox, European Pharmacopoeia (EP) Reference Standard', '2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-pyridinone', '2-azanylethanol;6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one', 'Ciclopirox, United States Pharmacopeia (USP) Reference Standard', 'DB-047566', 'FT-0602961', '41621-49-2', 'Ciclopirox (olamine)', 'Ciclopirox olamine', 'Ciclopirox ethanolamine', 'ciclopiroxolamine', 'Batrafen', 'Brumixol', 'Micoxolamina', 'Mycoster', 'Ciclopiroxolamin', 'Ciclochem', 'HOE 296', 'Dafnegin', 'HOE-296', 'Ciclopirox ethanolamine salt (1:1)', '2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one', 'MFCD00078997', 'NSC-336278', '50MD4SB4AP', 'Ciclobirox Olamine', 'MLS003170863', 'DTXSID6045583', 'NSC336278', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone compound with 2-aminoethanol (1:1)', '6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one compound with 2-aminoethanol (1:1)', 'NCGC00017112-01', 'CAS-41621-49-2', '2-aminoethan-1-ol; 6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one', '2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-, compound with 2-aminoethanol (1:1)', 'DTXCID4025583', 'SR-05000001589', 'EINECS 255-464-9', 'UNII-50MD4SB4AP', 'NSC 336278', 'Kopcycloamine', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone ethanolamine salt', 'RV4104A', 'Penlac nail lacquer', 'Prestwick_785', 'Ciclopirox olamine [USAN:USP:JAN]', 'Spectrum_000150', 'Ciclopirox Olamine,(S)', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone, 2-aminoethanol salt', 'Ciclopirox olamine- Bio-X', 'Ciclopirox Olamine USP/EP', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridon, 2-aminoethanol-salz [German]', '6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one, compound with 2-aminoethanol (1:1)', 'SCHEMBL66960', 'KBioSS_000630', 'DivK1c_000705', 'SPECTRUM1500189', 'Ciclopirox olamine (JAN/USP)', 'CHEMBL242580', 'CICLOPIROX OLAMINE [JAN]', 'HMS502D07', 'HY-B0450A', 'KBio1_000705', 'KBio2_000630', 'KBio2_003198', 'KBio2_005766', 'CICLOPIROX OLAMINE [INCI]', 'CICLOPIROX OLAMINE [USAN]', 'NINDS_000705', 'CICLOPIROX OLAMINE [VANDF]', 'HMS1569N03', 'HMS1920O09', 'HMS2091E16', 'HMS2096N03', 'HMS2232B06', 'HMS3656B16', 'HMS3713N03', 'Pharmakon1600-01500189', 'CICLOPIROX OLAMINE [MART.]', 'CICLOPIROX OLAMINE [USP-RS]', 'CICLOPIROX OLAMINE [WHO-DD]', 'Tox21_110781', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridon, 2-aminoethanol-salz', 'CCG-38945', 'NSC756694', 's3019', '6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one 2-aminoethanol (1:1)', 'AKOS015891685', 'Tox21_110781_1', 'Ciclopirox olamine, analytical standard', 'CS-4767', 'KS-5086', 'NSC-756694', 'CICLOPIROX OLAMINE [EP IMPURITY]', 'IDI1_000705', 'CICLOPIROX OLAMINE [EP MONOGRAPH]', 'NCGC00017112-02', 'NCGC00017112-03', 'NCGC00017112-10', 'NCGC00094623-01', 'NCGC00094623-02', 'AC-14469', 'BC164302', 'Ciclopirox ethanolamine;Ciclopirox olamine', 'CICLOPIROX OLAMINE [USP MONOGRAPH]', 'NCI60_002954', 'SY102087', 'C3545', 'FT-0602960', 'SW196923-4', 'D01364', 'EN300-7357052', 'A825610', 'CICLOPIROX ETHANOLAMINE SALT (1:1) [MI]', 'SR-05000001589-1', 'SR-05000001589-3', '2-aminoethanol; 6-cyclohexyl-1-hydroxy-4-methyl-pyridin-2-one', 'Ciclopirox olamine, European Pharmacopoeia (EP) Reference Standard', '6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one 2-aminoethanol salt', 'Ciclopirox olamine, United States Pharmacopeia (USP) Reference Standard', '6-CYCLOHEXYL-1-HYDROXY-4-METHYL-2(1H)-PYRIDONE COMPOUND WITH 2-AMINOETHANOL', 'Ciclopirox (ethanolamine); HOE 296', 'CICLOPIROX', 'Ciclopirox (olamine)', '41621-49-2']	207.125929	3.232190000000002	positive	mcebio	pluskal_mce_1D3_G22_id
GAZGHCHCYRSPIV-UHFFFAOYSA-N	GAZGHCHCYRSPIV	Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1	Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1	Morinidazole	['Morinidazole', '92478-27-8', 'Morponidazole', 'TUPWG40JAL', '1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-3-morpholinopropan-2-ol', '(+/-)-1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-3-morpholinopropan-2-ol', '1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-ol', '1-(2-methyl-5-nitro-1H-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol', 'UNII-TUPWG40JAL', 'MORPONIDAZOLE [INN]', 'MORINIDAZOLE [WHO-DD]', 'CHEMBL3884248', 'DTXSID201031280', 'Morinidazole, trade name: Lingda(R)', 'AKOS040733770', 'CS-5058', 'DB15098', 'NCGC00485480-01', 'HY-15781', 'MS-23827', 'F85285', 'EN300-6504759', 'Z1516471620', 'R-Morinidazole', '1-Morpholino-3-(2-methyl-5-nitro-1H-imidazole-1-yl)-2-propanol', 'Morinidazole', 'Morinidazole', '92478-27-8']	270.132805	-0.6424999999999992	both	mcebio	pluskal_mce_1D3_G23_id
NBRBXGKOEOGLOI-UHFFFAOYSA-N	NBRBXGKOEOGLOI	COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	Dasabuvir	['Dasabuvir', '1132935-63-7', 'ABT-333', 'N-(6-(3-(tert-butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'ABT333', 'Dasabuvir [INN]', 'Dasabuvir (ABT-333)', 'CHEBI:85182', 'ABT 333', 'Dasabuvir sodium monohydrate', 'N-(6-(3-tert-Butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'DE54EQW8T1', 'Methanesulfonamide, N-(6-(5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl)-2-naphthalenyl)-', 'N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide', 'N-{6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide', 'Dasabuvir [USAN:INN]', 'UNII-DE54EQW8T1', 'C26H27N3O5S', 'DASABUVIR [MI]', 'Dasabuvir(ABT-333)', 'Dasabuvir (USAN/INN)', 'DASABUVIR [USAN]', 'DASABUVIR [VANDF]', 'EC 805-439-9', 'DASABUVIR [WHO-DD]', 'SCHEMBL351053', 'CHEMBL3137312', 'GTPL11270', 'AMY6937', 'EX-A432', 'NBRBXGKOEOGLOI-UHFFFAOYSA-N', 'DTXSID301025953', 'ABT-333?', 'BCP09324', 'BDBM50549803', 'MFCD27923655', 's5402', 'AKOS022178299', 'CCG-269640', 'DB09183', 'SB16833', 'NCGC00378604-01', 'NCGC00378604-04', '1221573-79-0', 'AC-28957', 'AM808018', 'AS-55916', 'HY-13998', 'N-(6-(3-(tert-butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)met', 'FT-0726471', 'NS00003784', 'D10553', 'EN300-7405078', 'A894448', 'Q19462214', 'N-(6-(3-tert-butyl-5(2,4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'N-(6-(3-tert-butyl-5-(2, 4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'N-(6-(3-tert-butyl-5-(2,4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'N-(6-(3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1 (2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-phenyl]-2-naphthyl]methanesulfonamide', 'N-{6-[3-tert-butyl-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide', 'Sodium 3-(3-tert-butyl-4-methoxy-5-{6- [(methylsulfonyl)amino]naphthalene-2-yl}phenyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-ide hydrate (1:1:1)', 'DA-35359', 'Dasabuvir', 'Dasabuvir', '1132935-63-7']	493.167142	3.927200000000002	both	mcebio	pluskal_mce_1D3_G23_id
ADFWQBGTDJIESE-UHFFFAOYSA-N	ADFWQBGTDJIESE	CCCCCCCCCCCCCCCc1c(C(=O)O)c(O)ccc1	CCCCCCCCCCCCCCCc1c(C(=O)O)c(O)ccc1	ANACARDIC ACID	['ANACARDIC ACID', '16611-84-0', '2-Hydroxy-6-pentadecylbenzoic acid', '6-Pentadecylsalicylic acid', 'Ginkgolic acid C15:0', 'Hydroginkgolic acid', '2-Hydroxy-6-pentadecyl-benzoic acid', 'cyclogallipharic acid', '22:0-Anacardic acid', 'Benzoic acid, 2-hydroxy-6-pentadecyl-', 'Anacardic acid A', 'C22H36O3', '(15:0)-Anacardic acid', 'CHEBI:2696', 'MFCD07368254', 'NSC623096', 'NSC-229596', 'NSC-333857', 'Anacardsaure', 'Anarcadic Acid', 'Anacardic Acid?', 'Benzoic acid,', '2-Hydroxy-6-pentadecyl Benzoic Acid', '6-PDSA', 'PA-9A', 'Pentadecylsalicylic acid, 6-', '6-(Pentadecyl)Salicylic Acid', 'CHEMBL33778', 'SCHEMBL627981', 'Salicylic acid, 6-pentadecyl-', '8H693KBS2W', 'DTXSID00168078', '2-Hydroxy-6-pentadecylbenzoicacid', 'HMS3426M05', '6-Pentadecyl-2-hydroxybenzoic acid', 'BCP27645', 'EX-A3352', 'HY-N2020', 'BDBM50240436', 'HB1380', 'LMPK15040002', 'NSC229596', 'NSC333857', 's7582', 'AKOS024457416', 'Benzoic acid,2-hydroxy-6-pentadecyl-', 'CCG-208707', 'NSC 333857', 'NSC-623096', 'Anacardic Acid - CAS 16611-84-0', 'NCGC00263625-09', '11034-77-8', 'AS-63256', '(15:0)-Anacardic acid, analytical standard', '2-OXIDANYL-6-PENTADECYL-BENZOIC ACID', 'CS-0018377', 'NS- 623096', 'NS00094589', 'A925109', 'J-010259', 'BRD-K66989831-001-01-3', 'FT-0777685', 'A14226', 'Hydroginkgolic acid; Ginkgolic Acid C15:0', 'ANACARDIC ACID', 'Anacardic Acid', '16611-84-0']	348.266445	6.152270000000007	negative	mcebio	pluskal_mce_1D3_G23_id
VNFPBHJOKIVQEB-UHFFFAOYSA-N	VNFPBHJOKIVQEB	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	clotrimazole	['clotrimazole', '23593-75-1', 'Lotrimin', 'Canesten', 'Mycelex', 'Mycosporin', 'Clotrimazol', 'Empecid', 'Mykosporin', 'Gyne lotrimin', 'Chlotrimazole', 'Trimysten', 'Gyne-Lotrimin', 'Mycelex G', '1-(o-Chlorotrityl)imidazole', 'Rimazole', 'Gynix', 'Mono-baycuten', 'Mycelex Troches', 'Pedisafe', 'Mycelex 7', 'Tibatin', 'Lotrimin AF Cream', 'Lotrimin Af', 'Trivagizole 3', 'Desamix F', 'Mycelex-G', 'Mycelex OTC', 'Clotrimazolum', 'Gyne-Lotrimin 3', 'Canestine', 'Monobaycuten', 'Mycelex-7', 'Canifug', '(Chlorotrityl)imidazole', '1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole', 'BAY b 5097', 'Fem Care', 'Mycofug', 'BAY 5097', 'Mycelex-7 Combination Pack', 'Canestene', 'Clomatin', 'Cutistad', 'Lotrimax', 'Lotrimin AF Jock-Itch Cream', 'Stiemazol', 'Esparol', 'Mycelax', 'Nalbix', 'Gino-Lotremine', 'Gyne-Lotrimin Combination Pack', 'Pan-Fungex', '1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole', 'Gyne-Lotrimin 3 Combination Pack', 'Bay-B 5097', 'clotrimeizol', 'Trivagizole', 'Jidesheng', '1-[(2-Chlorophenyl)diphenylmethyl]-1H-imidazole', 'FB 5097', '1-(o-Chlorophenyldiphenylmethyl)imidazole', '(2-Chlorophenyl)diphenyl-1-imidazolylmethane', 'NSC 257473', '1H-Imidazole, 1-[(2-chlorophenyl)diphenylmethyl]-', 'Diphenyl(2-chlorophenyl)(1-imidazolyl)methane', 'Diphenyl-(2-chlorophenyl)-1-imidazolylmethane', 'Lotrimin (TN)', '1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole', 'Mycelex (TN)', 'Clotrimazol [INN-Spanish]', 'Clotrimazolum [INN-Latin]', 'DRG-0072', 'chlortrimazole', '1-[(2-chlorophenyl)-diphenylmethyl]imidazole', 'GNF-Pf-3499', 'CCRIS 6245', 'B 5097', 'HSDB 3266', 'Bis-phenyl-(2-chlorophenyl)(1-imidazoyl)methane', '1H-Imidazole, 1-((2-chlorophenyl)diphenylmethyl)-', 'Mycelex: MycosporinRimazole', 'Methane, bis-phenyl-(2-chlorophenyl)-1-imidazolyl-', 'EINECS 245-764-8', 'Bay b 9057', 'NSC257473', '1-(2-chlorotrityl)imidazole', 'Bisphenyl-(2-chlorphenyl)-1-imidazolyl-methan', 'Prestwick_120', 'NSC-257473', 'UNII-G07GZ97H65', 'BRN 0622318', 'CHEBI:3764', '1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole', 'DTXSID7029871', 'G07GZ97H65', '1-((o-Chloro-phenyl)diphenylmethyl)imidazole', 'BAY-5097', 'Bis-fenil-(2-clorofenil)-1-imidazolil-metano', 'Lopac-C-6019', 'MFCD00057220', 'SVT-15652', 'CHEMBL104', 'MLS000028502', 'DTXCID009871', 'Klotrimazole', '1-[(2-chlorophenyl)-diphenyl-methyl]imidazole', '5-23-04-00291 (Beilstein Handbook Reference)', 'Imidazole, 1-(o-chloro-alpha,alpha-diphenylbenzyl)-', '1-(o-Chloro-.alpha.,.alpha.-diphenylbenzyl)imidazole', 'LOTRISONE COMPONENT CLOTRIMAZOLE', 'Clotrimazole [USAN:USP:INN:BAN:JAN]', 'NCGC00015251-02', 'Clotrimaderm', 'SMR000058306', 'CLOTRIMAZOLE COMPONENT OF LOTRISONE', 'FemCare', 'Lotrimin Lotion', 'Canesten Cream', 'CAS-23593-75-1', 'Clotrimazole 100 microg/mL in Acetonitrile', 'Lotrimin Cream', 'Mycelex Cream', 'Myclo Cream', 'Myclo-Gyne', 'Clotrimazol (INN-Spanish)', 'Clotrimazolum (INN-Latin)', 'Neo-Zol Cream', 'Bis-phenyl-(2-chlorophenyl)-1-imidazoyl)methane', 'Mycelex Twin Pack', 'CLOTRIMAZOLE (MART.)', 'CLOTRIMAZOLE [MART.]', 'Lotrimin AF Lotion', 'CLOTRIMAZOLE (USP-RS)', 'CLOTRIMAZOLE [USP-RS]', 'CLOTRIMAZOLE (EP IMPURITY)', 'CLOTRIMAZOLE [EP IMPURITY]', 'CLOTRIMAZOLE (EP MONOGRAPH)', 'CLOTRIMAZOLE (USP IMPURITY)', 'CLOTRIMAZOLE [EP MONOGRAPH]', 'CLOTRIMAZOLE [USP IMPURITY]', 'Canesten 1-Day Therapy', 'Canesten 3-Day Therapy', 'Canesten 6-Day Therapy', 'CLOTRIMAZOLE (USP MONOGRAPH)', 'CLOTRIMAZOLE [USP MONOGRAPH]', 'Clotrimazole (USAN:USP:INN:BAN:JAN)', 'Canesten 1-Day Cream Combi-Pak', 'Canesten Combi-Pak 1-Day Therapy', 'Canesten Combi-Pak 3-Day Therapy', 'SR-01000075771', '1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazole', 'clortrimazole', 'clotrimazolo', 'Coltrimazole', 'Alevazol', 'Femmesil', 'Footlogix', 'Fortinia', 'Lakesia', 'Pedesil', 'Ringworm', 'Otomax', 'SilkaRingworm', 'UpandUp', 'HEBAntifungal', 'Mycelex Troche', 'Ringworm Cream', 'Clotrima Top', 'Fungistat Max', 'KrogerJock Itch', 'TM-Clotrimazole', 'Cura Hongo', 'TopCareAntifungal', 'Athlete s Foot', 'Fortinia OF', 'Gyne-Lotrimin3', 'Micotrin AC', 'Clotrimazole 1%', 'CVS Clotrimazole', 'DermatinAntifungal', 'FungicureIntensive', 'Mycozyl AC', 'ringworm treatment', 'Votriza-AL', 'Equate Jock Itch', 'Rexall Jock Itch', 'Clotrimaderm Cream', 'Drs. Clotrimazole', 'Dynarex Antifungal', 'Fungazoil Advanced', 'Major Clotrimazole', 'WalgreensJock Itch', 'Anti-Fungal Cream', 'Clotrimazole,(S)', 'Publixathletic foot', 'UpandUpClotrimazole', 'meijerAthletes Foot', 'Shoprite Antifungal', 'Athlete s FootAfac', 'Jock ItchAntifungal', 'Clotrimazole topical', 'Hua Tuo Xian Gao', 'Aspiera Anti-fungal', 'CAREONEClotrimazole', 'Cura HongoAntifungal', 'Cvshealth Antifungal', 'Zapotol Clotrimazole', 'meijerClotrimazole 3', 'PRO-EXAnti Fungal', 'CANESTENV', 'CLOT', 'ClotrimazoleJock Itch', 'Fungicure Liquid Gel', 'Oheal Ringworm Cream', 'Rexall Athletes Foot', 'Shopko Athletes Foot', 'Clotrimazole 1.0%', 'sunmarkClotrimazole 3', 'CAREALL Clotrimazole', 'lmnoop tinea treatment', 'PerfectHeal Antifungal', 'Topcare Athletes Foot', 'TopCareClotrimazole 3', 'Walgreens Clotrimazole', 'Bis-fenil-(2-clorofenil)-1-imidazolil-metano [Italian]', 'Bisphenyl-(2-chlorphenyl)-1-imidazolyl-methan [German]', 'Clotrimazoil Antifungal', 'Clotrimazole Antifungal', 'CVSAntifungal Ringworm', 'Foot Care Clotrimazole', 'lmnoop jock itch cream', 'Best ChoiceClotrimazole', 'CLOTRIMAZOL DUAL', 'clotrimazole crystalline', 'JOCK-EZE', 'PedesilMaximum Strength', 'WinCo Foods Antifungal', 'Clotrimazole Cream 1%', 'KrogerATHLETES FOOT', 'Spectrum_001343', 'WalgreensClotrimazole 3', 'CPD000058306', 'PRO-EX', 'AKIN ANTI-FUNGAL', 'Clotrimazole (Canesten)', 'Our FamilyAthletes Foot', 'Signature CareJock Itch', 'up and up athletes foot', 'ClotrimazoleAthletes Foot', 'Terrasil Tinea Treatment', 'Astonea Clotrimazole 1%', 'TerrasilMed ANTIFUNGAL', 'Good Sense Athletes Foot', 'Prestwick0_000267', 'Prestwick1_000267', 'Prestwick2_000267', 'Prestwick3_000267', 'Spectrum2_000128', 'Spectrum3_000359', 'Spectrum4_000295', 'Spectrum5_000781', 'CLOTRIMAZOLE [MI]', 'Healthy Accents Antifungal', 'lmnoop athletes foot Cream', 'Manuka Honey Eczema Cream', 'CLOTRIMAZOLE [INN]', 'CLOTRIMAZOLE [JAN]', 'SUNMARK CLOTRIMAZOLE', 'Dr Sheffield Athletes Foot', 'Quality Choice Clotrimazole', 'Rite Aidantifungal ringworm', 'Terrasil Ringworm Treatment', 'C 6019', 'CLOTRIMAZOLE [USAN]', 'CVS PharmacyClotrimazole 3', 'iShancare ringworm treatment', 'NCIMech_000609', 'Western FamilyAthletes Foot', 'cid_2812', 'SCHEMBL3850', 'Terrasil Tinea TreatmentMAX', 'Family Wellness Clotrimazole', 'Forticept Antifungal Cooling', 'CLOTRIMAZOLE [VANDF]', 'Lucky SuperSoftAthletes Foot', 'BIDD:PXR0036', 'ishancare jock itch treatment', 'Lopac0_000315', 'Quality Choice Athletes Foot', 'Terrasil Jock-Itch Treatment', 'Up and Up Jock Itch Relief', 'BSPBio_000114', 'BSPBio_002057', 'Clotrimazole 1%Athletes Foot', 'ishancare athletes foot Cream', 'KBioGR_000850', 'KBioSS_001823', 'Forticept Antifungal Foot Gel', 'MLS000758243', 'MLS001423972', 'BIDD:GT0450', 'Budpak Antifungal Clotrimazole', 'CLOTRIMAZOLE [WHO-DD]', 'DivK1c_000665', 'GOODSENSE ATHLETES FOOT', 'Meijer Clotrimazole Antifungal', 'SPECTRUM1500200', 'BAY b5097', 'BAYb 5097', 'Exchange Select Atheletes foot', 'Fastrin Anti-Fungal Skin Care', 'ishancare anti-fungal treatment', 'lmnoop serious antifungal cream', 'Smooth Gator Fungus Eliminator', 'SPBio_000176', 'SPBio_002333', 'Terrasil Anti-fungal Treatment', 'Terrasil Ringworm TreatmentMAX', 'Atopalm Clotrimazole Antifungal', 'AU KAH CHUEN ANTIFUNGAL', 'Clotrimazole Transdermal Liquid', 'Meijer Athletes Foot Cream AF', 'Veltrim 1% Dermatologic Cream', 'BPBio1_000126', 'Forticept Antifungal Foot Cream', 'GTPL2330', 'Leader Clotrimazole Anti-fungal', 'Jock ItchClotrimazole Antifungal', 'component of Otomax (Salt/Mix)', 'CVS ClotrimazoleMaximum Strength', 'Gyne-Lotrimin3 Combination Pack', 'Oheal Manuka Honey Eczema Cream', 'SIMPLY VITAL Antifungal Cream', 'Terrasil Jock-Itch TreatmentMAX', 'BDBM31774', 'Clotrimazole (JP17/USP/INN)', 'HMS502B07', 'KBio1_000665', 'KBio2_001823', 'KBio2_004391', 'KBio2_006959', 'KBio3_001277', 'Soundbody Clotrimazole Antifungal', 'Terrasil Rapid-clear Anti-fungal', 'Walgreens Clotrimazole Antifungal', 'A01AB18', 'Blossom Pharmaceuticals Antifungal', 'CLOTRIMAZOLE [GREEN BOOK]', 'Clotrimazole 1% Antifungal Cream', 'D01AC01', 'G01AF02', 'Imidazole, 1-(o-chloro-.alpha.,.alpha.-diphenylbenzyl)-', 'Athletes Foot AntifungalAntifungal', 'component of Lotrimax (Salt/Mix)', 'Good Neighbor PharmacyClotrimazole', 'Jock Itch Cream with Clotrimazole', 'NINDS_000665', 'Terrasil Anti-Fungal TreatmentMAX', 'Thera plus Antifungal Clotrimazole', 'CLOTRIMAZOLE [ORANGE BOOK]', 'Good Sense Athletes Footantifungal', 'HMS1568F16', 'HMS1920O21', 'HMS2051E11', 'HMS2091G10', 'HMS2095F16', 'HMS2235E20', 'HMS3260P12', 'HMS3369I03', 'HMS3393E11', 'HMS3655I09', 'HMS3712F16', 'Pharmakon1600-01500200', 'HUA TUO XIAN GAO ANTIFUNGAL', 'Imidazole,.alpha.-diphenylbenzyl)-', 'Rugby Clotrimazole Antifungal Cream', 'Terrasil Foot and Nail Anti-fungal', 'Aardora Anti-FungalMaximum Strength', 'BCP02150', 'Clotrimazole for peak identification', 'First Aid Research Antifungal .5oz', 'RUGBY ANTIFUNGAL CLOTRIMAZOLE', 'Tox21_110111', 'Tox21_300415', 'Tox21_500315', 'Astonea Clotrimazole 1%Athletes Foot', 'Athlete Foot Cream with Clotrimazole', 'CCG-35563', 'Good Neighbor PharmacyClotrimazole 3', 'NSC756700', 's1606', 'AKOS005607024', 'Fungicure Manicure Pedicure Liquid Gel', 'Tox21_110111_1', '1MED Clotrimazole 1% Antifungal Cream', 'Clotrimazole Topical Solution USP, 1%', 'CS-1926', 'CVS PharmacyITCH RELIEF ANTIFUNGAL', 'DB00257', 'footlogix intensive carediabetic formula', 'LP00315', 'NC00035', 'NSC-756700', 'SB17418', 'SDCCGSBI-0050303.P005', 'Fungicure Manicure Pedicure Anti Fungal', 'IDI1_000665', 'LEADER ATHLETES FOOT CLOTRIMAZOLE', 'MRF-0000070', 'QTL1_000024', 'APTRIMAZOLE1.0% ANTIFUNGAL CREAM', 'Clotrimazole 1% Topical Antifungal Cream', 'First Aid Research Antifungal Cream 1oz', 'NCGC00015251-01', 'NCGC00015251-03', 'NCGC00015251-04', 'NCGC00015251-05', 'NCGC00015251-06', 'NCGC00015251-07', 'NCGC00015251-08', 'NCGC00015251-09', 'NCGC00015251-10', 'NCGC00015251-11', 'NCGC00015251-12', 'NCGC00015251-13', 'NCGC00015251-14', 'NCGC00015251-27', 'NCGC00093761-01', 'NCGC00093761-02', 'NCGC00093761-03', 'NCGC00093761-04', 'NCGC00093761-05', 'NCGC00093761-06', 'NCGC00254538-01', 'NCGC00261000-01', '117829-71-7', 'AS-13816', 'HY-10882', 'OcculusSkin Hydrating Topical Foam CLO-1', 'SY051361', 'Terrasil Tinea Treatment Maximum Strength', '1-(2-Chloro-?,?-diphenylbenzyl)imidazole', 'SBI-0050303.P004', 'Terrasil Antifungal Cream Maximum Strength', '1-[(2-Chlorophenyl)diphenylmethyl]imidazole', 'AB00051951', 'C2867', 'EU-0100315', 'NS00000282', 'SW196431-5', 'Terrasil JockItch Treatment Maximum Strength', 'Botanimedix TineaRX Antifungal Drying Emulsion', 'Terrasil Jock Itch Treatment Maximum Strength', 'C06922', 'D00282', 'Terrasil Athletes Foot AntiFungal Treatment Max', '1-(.alpha.-(2-Chlorophenyl)benzhydryl)imidazole', '1-[(2-chlorophenyl)-di(phenyl)methyl]imidazole', 'AB00051951-14', 'AB00051951_15', 'AB00051951_16', 'Clotrimazole, VETRANAL(TM), analytical standard', 'EN300-7409200', 'A816789', 'Q413546', 'Terrasil Foot and Nail Anti-FungalMaximum Strength', '1H-Imidazole, 1-[(2-chlorophenyl)-diphenylmethyl]', 'SR-01000075771-1', 'SR-01000075771-6', 'SR-01000075771-8', 'W-107394', '1-[(2-Chloro-phenyl)-diphenyl-methyl]-1H-imidazole', 'BRD-K15916496-001-14-7', 'SR-01000075771-10', '3ACDFDF8-38E3-4368-85D0-BDF8AE1E6591', 'Clotrimazole, British Pharmacopoeia (BP) Reference Standard', 'Clotrimazole, European Pharmacopoeia (EP) Reference Standard', 'OcculusSKIN HYDRATING TOPICAL FOAM CLO-1 ANTIFUNGAL FOAM', 'Clotrimazole, United States Pharmacopeia (USP) Reference Standard', '1-(o-Chlorotrityl)imidazole;1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole', 'Clotrimazole for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Clotrimazole, Pharmaceutical Secondary Standard; Certified Reference Material', 'Veltrim', 'STK700023', '1-(o-chloro-a,a-diphenylbenzyl)imidazole', 'DB-046195', 'FT-0603193', 'clotrimazole', 'Clotrimazole', '23593-75-1']	344.108026	5.212570000000005	missing	mcebio	pluskal_mce_1D3_G23_id
WPVFJKSGQUFQAP-GKAPJAKFSA-N	WPVFJKSGQUFQAP	CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O	CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O	175865-59-5	['175865-59-5', 'Valganciclovir (hydrochloride)', 'Valganciclovir hydrochloride', 'Valganciclovir HCl', 'Valcyte', 'Valcyt', 'DTXSID9046784', 'RS-79070-194', 'Cymeval', 'NSC-760349', 'Ro107-9070/194', 'RS-079070-194', '(2S)-2-((2-amino-6-oxo-1H-purin-9(6H)-yl)methoxy)-3-hydroxypropyl 2-amino-3-methylbutanoate hydrochloride', '[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate;hydrochloride', '[2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate;hydrochloride', 'L-Valine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-3-hydroxypropyl ester, hydrochloride (1:1)', 'NCGC00168779-01', 'RS 079070-194', 'UNII-4P3T9QF9NZ', 'RO 107-9070/194', 'Valixa', 'Valcyte (TN)', 'Valganciclovir hydrochloride [USAN:USP]', 'Valganciclovirhydrochloride', '4P3T9QF9NZ', 'SCHEMBL23225', 'MLS003876616', 'CHEMBL1200454', 'DTXCID7026784', 'HY-A0032A', 'Pharmakon1600-01503870', 'ACT02670', 'Tox21_112640', 'MFCD08460118', 'NSC760349', 'RG-127', 'AKOS015963325', 'AKOS030241609', 'AC-7501', 'BS-1015', 'CCG-213225', 'CS-1755', 'NSC 760349', 'TA-9070', 'Valganciclovir hydrochloride (JAN/USP)', 'L-Valine, ester with 9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine, monohydrochloride', 'VALGANCICLOVIR (AS HYDROCHLORIDE)', '[2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate hydrochloride', 'L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)-3-hydroxypropyl ester, monohydrochloride', 'RS-79070', 'SMR002533167', 'CAS-175865-59-5', 'R-127', 'V0158', 'Ro-10-79070/194', 'D03256', 'A812121', 'J-011142', '2-((2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)methoxy)-3-hydroxypropyl l-valinate hcl', '5-Amino-3-[1-(hydroxymethyl)-2-(L-valyloxy)ethoxymethyl]-6,7- dihydro-3H-imidazo[4,5-d]pyrimidin-7-one hydrochloride', '175865-59-5', 'Valganciclovir (hydrochloride)', '175865-59-5']	354.165168	-1.3458399999999977	both	mcebio	pluskal_mce_1D3_G23_id
SYLKGLMBLAAGSC-QLVMHMETSA-O	SYLKGLMBLAAGSC	NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1	NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1	SPBio_002628	['SPBio_002628', 'Prestwick0_000814', 'Prestwick1_000814', 'Prestwick2_000814', 'Prestwick3_000814', 'Lopac0_000259', 'BSPBio_000707', 'BPBio1_000779', 'SCHEMBL9912822', 'PD063110', 'LS-187319', '52152-93-9', 'cefsulodin', 'Cefsulodin (sodium)', 'Cefsulodine', 'Cefsulodinum', 'Cefsulodino', '62587-73-9', 'CHEBI:3507', 'OV42LHE42B', '(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'J01DD03', 'Cefsulodin (INN)', 'CEFSULODIN [INN]', '(6R,7R)-3-[(4-carbamoylpyridinium-1-yl)methyl]-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '7beta-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-3-(4-carbamoylpyridinium-1-yl)methyl-3,4-didehydrocepham-4-carboxylate', 'Cefsulodin [INN:BAN]', 'Cefsulodine [INN-French]', 'Cefsulodinum [INN-Latin]', 'UNII-OV42LHE42B', 'Cefsulodino [INN-Spanish]', 'Cefonomil', 'CEFSULODIN [MI]', 'CEFSULODIN [JAN]', 'Epitope ID:120379', 'CEFSULODIN [WHO-DD]', 'SCHEMBL65525', 'CHEMBL3351077', 'DTXSID6022769', 'CGP7174/E', 'GTPL10783', 'CGP-7174-E', 'DB13499', '(6R,7R)-3-((4-carbamoylpyridinio)methyl)-8-oxo-7-((R)-2-phenyl-2-sulfoacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carboxylat', '4-Carbamoyl-1-(((6R,7R)-2-carboxy-8-oxo-7-((2R)-2-phenyl-2-sulfoacetaido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)pyridinium hydroxide, inner salt', 'D07653', '4-CARBAMOYL-1-(((6R,7R)-2-CARBOXY-8-OXO-7-((2R)-2-PHENYL-2-SULFOACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYLPYRIDINIUM HYDROXIDE, INNER SALT', 'Pyridinium, 4-(aminocarbonyl)-1-((2-carboxy-8-oxo-7-((phenylsulfoacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt, (6R-(6alpha,7beta(R*)))-', 'cefsulodin sodium', 'CEFSULODIN SODIUM SALT', 'Sulcephalosporin', 'Cefsulodin sodium salt hydrate', 'Takesulin', 'Cefsulodine sodium', 'Abbott-46811', 'Pseudomonil', 'Cefsulodin Sodium Salt, Hydrate', 'Cefomonil', 'Pseudocef', 'Tilmapor', 'CHEBI:31380', 'CGP-7174/E', 'CGP-71741E', '2D087186PY', 'NSC-758163', 'Pyocefal', 'Ulfaret', 'Abbott-468 11', 'Takesulin (TN)', 'sodium (6R,7R)-3-((4-carbamoylpyridin-1-ium-1-yl)methyl)-8-oxo-7-((R)-2-phenyl-2-sulfonatoacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CGP 7174E', 'SCE 129', 'Abbott 46811', 'Cefsulodin sodium [USAN:JAN]', 'Cefsulodin sodium salt (SCE-129), Antibiotic for Culture Media Use Only', 'UNII-2D087186PY', '4-Carbamoyl-1-(((6R,7R)-2-carboxy-8-oxo-7-((2R)-2-phenyl-2-sulfoacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methylpyridinium hydroxide, inner salt, monosodium salt', '4-Carbamoyl-1-[[(6R,7R)-2-carboxy-8-oxo-7-[(2R)-2-phenyl-2-sulfoacetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylpyridinium hydroxide, inner salt, monosodium salt', 'Prestwick_977', 'EINECS 257-692-4', 'MFCD07793338', 'SCHEMBL1648651', 'CEFSULODIN SODIUM [JAN]', 'CEFSULODIN SODIUM [USAN]', 'CHEMBL1590946', 'Cefsulodin sodium (JP17/USAN)', 'CEFSULODIN SODIUM [MART.]', 'HMS1570D09', 'HMS2097D09', 'HMS3260D20', 'HMS3714D09', 'CEFSULODIN SODIUM [WHO-DD]', 'CEFSULODIN SODIUM SALT [MI]', 'Pyridinium, 4-(aminocarbonyl)-1-(((6R,7R)-2-carboxy-8-oxo-7-(((2R)-phenylsulfoacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt, monosodium salt', 'Tox21_500259', 'AKOS015896482', 'CCG-220814', 'CCG-221563', 'LP00259', 'NSC 758163', 'NCGC00093718-01', 'NCGC00093718-02', 'NCGC00260944-01', '4-Carbamoyl-1-(((6R,7R)-2-carboxy-8-oxo-7-((2R)-2-phenyl-2-sulfoacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)pyridinium hydroxide, inner salt, monosodium salt', 'AS-60551', 'C2598', 'EU-0100259', 'Cefsulodin sodium salt 97%, for biochemistry', 'C 8145', 'C-2490', 'C-2492', 'D02005', '(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfonato-acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Hydrogen (6R-(6alpha,7beta(R*)))-4-carbamoyl-1-((2-carboxylato-8-oxo-7-(phenylsulphonatoacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)pyridinium, monosodium salt', 'Pyridinium, 4-(aminocarbonyl)-1-(((6R,7R)-2-carboxy-8-oxo-7-(((2R)-2-phenyl-2-sulfoacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt, sodium salt (1:1)', 'PYRIDINIUM, 4-(AMINOCARBONYL)-1-((2-CARBOXY-8-OXO-7-((PHENYLSULFOACETYL)AMINO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-, HYDROXIDE, INNER SALT, MONOSODIUM SALT, (6R-(6.ALPHA.,7.BETA.(R*)))', 'Pyridinium, 4-(aminocarbonyl)-1-((2-carboxy-8-oxo-7-((phenylsulfoacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, hydroxide, inner salt, monosodium salt, (6R-(6alpha,7beta(R*)))', 'Pyridinium, 4-(aminocarbonyl)-1-((2-carboxy-8-oxo-7-((phenylsulfoacetyl)amino)-5-thio-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, hydroxide, inner salt, monosodium salt, (6R-(6-alpha,7-beta(R*)))-', 'sodium(6R,7R)-3-((4-carbamoylpyridin-1-ium-1-yl)methyl)-8-oxo-7-((R)-2-phenyl-2-sulfonatoacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfonatoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'SPBio_002628', 'Cefsulodin (sodium)', '52152-93-9']	533.079532	-0.6687199999999971	missing	mcebio	pluskal_mce_1D3_G23_id
IVBHGBMCVLDMKU-GXNBUGAJSA-N	IVBHGBMCVLDMKU	CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O	piperacillin	['piperacillin', '61477-96-1', 'Pipracil', 'Piperacillin anhydrous', 'Pipercillin', 'Piperacilline', 'Piperacillin [INN]', 'PIPC', 'Piperacillina', 'Piperacillin hydrate', 'Piperacillin (INN)', 'CHEBI:8232', '(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CHEMBL702', '9I628532GX', '(2S,5R,6R)-6-[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Pipril', '6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid', 'Peperacillin', 'Piperacilina', 'Piperacillinum', 'Peracin', 'Pipracil, Piper', '(2S,5R,6R)-6-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Peracin (TN)', 'CCRIS 7362', '59703-84-3', 'EINECS 262-811-8', 'Piperacilina [INN-Spanish]', 'Piperacilline [INN-French]', 'Piperacillinum [INN-Latin]', '1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-', 'UNII-9I628532GX', 'Pipracil,(S)', 'Prestwick0_000755', 'Prestwick1_000755', 'Prestwick2_000755', 'Prestwick3_000755', 'PIPERACILLIN [MI]', 'PIPERACILLIN [JAN]', 'Epitope ID:116652', '6-(D-(-)-alpha-(4-Ethyl-2,3-dioxo-1-piperazinecarboxamido)phenylacetamido)penicillanic acid', 'SCHEMBL33894', 'BSPBio_000770', 'PIPERACILLIN [MART.]', '(2S,5R,6R)-6-[[(2R)-[[(4-ETHYL-2,3-DIOXO-1-PIPERAZINYL)CARBONYL]AMINO]PHENYLACETYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '(2S-(2alpha,5alpha,6beta(S*)))-6-(((((4-Ethyl-2,3-dioxopiperazin-1-yl)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'BIDD:GT0167', 'PIPERACILLIN [WHO-DD]', 'PIPERACILLIN, ANHYDROUS', 'SPBio_002709', 'BPBio1_000848', 'DTXSID2023482', 'GTPL10921', 'HMS2090H19', 'HY-B1923', 'Tazocin (piperacillin + tazobactam)', 'BDBM50240426', 'MFCD00865043', 'AKOS016007827', 'DB00319', '(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)phenylacetyl)amino)-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'AS-13671', 'CS-0013978', 'NS00009682', 'D08380', 'AB01275515-01', 'EN300-6733491', 'A868701', 'Q423787', 'Piperacillin, Antibiotic for Culture Media Use Only', 'W-105153', 'BRD-K86873305-236-03-0', 'Z2587996977', '(2S,5R,6R)-6-((R)-2-(4-ethyl-2,3-dioxopiperazine-', '(2S,5R,6R)-6-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-6-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'WPP', 'PIPERACILLIN NA', 'Piperacillin (sodium)', 'PIPERACILLIN SODIUM', 'PIPERACILLIN SODIUM SALT', 'Sodium piperacillin', 'Penmalin', 'Piperacillin (as sodium)', 'MLS000069533', 'CHEBI:8233', 'M98T69Q7HP', 'CL 227,193', 'T-1220', 'NSC-757277', 'Cl-227193', 'sodium;(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'SMR000058579', 'Sodium;(2S,5R,6R)-6-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Pentcillin', 'Pipracil Sterile', 'Sodium (2S,5R,6R)-6-((R)-2-(4-ethyl-2,3-dioxo-1-piperazinecarboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'DTXSID6048965', 'UNII-M98T69Q7HP', 'CCRIS 2591', 'Zosyn Sterile', 'Pentcillin (TN)', 'T 1220', 'Pipracil (TN)', 'Sodium (2S,5R,6R)-6-[(R)-2-(4-ethyl-2,3-dioxo-1-piperazinecarboxamido)-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'EINECS 261-868-6', 'MFCD00917471', 'Piperacillin sodium [USAN:USP:JAN]', 'Prestwick_1028', 'CL 227193', 'Opera_ID_1140', 'SCHEMBL34180', 'MLS002548888', 'CHEMBL1200820', 'PIPERACILLIN SODIUM [JAN]', 'Piperacillin sodium (JP17/USP)', 'HMS1570G12', 'HMS2097G12', 'HMS3259M09', 'HMS3714G12', 'PIPERACILLIN SODIUM [USAN]', 'PIPERACILLIN SODIUM [VANDF]', 'HY-B1286', 'Cl227193', 'PIPERACILLIN SODIUM [WHO-DD]', 's4222', 'PIPERACILLIN SODIUM SALT [MI]', 'AKOS024464845', 'CCG-220755', 'CS-4894', 'NC00477', 'NSC 757277', 'PIPERACILLIN SODIUM [ORANGE BOOK]', 'PIPERACILLIN SODIUM [EP MONOGRAPH]', 'ZOSYN COMPONENT PIPERACILLIN SODIUM', 'PIPERACILLIN SODIUM [USP MONOGRAPH]', 'P1774', 'PIPERACILLIN SODIUM COMPONENT OF ZOSYN', 'Piperacillin sodium salt, analytical standard', 'C07361', 'D00466', 'Q-201585', 'Q27108010', '7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium (2S,5R,6R)-6-((R)-2-(4-ethyl-2,3-dioxopiperazine-', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((((4-ETHYL-2,3-DIOXO-1-PIPERAZINYL)CARBONYL)AMINO)PHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta(S*)))', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta(S*)))-', 'Sodium (2S,5R,6R)-6-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium 6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate', 'piperacillin', 'Piperacillin (sodium)', '59703-84-3']	517.163119	-0.2950099999999969	both	mcebio	pluskal_mce_1D3_G23_id
TTZHDVOVKQGIBA-IQWMDFIBSA-N	TTZHDVOVKQGIBA	CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1	CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1	SOFOSBUVIR	"['SOFOSBUVIR', '1190307-88-0', 'PSI-7977', 'SOVALDI', 'GS-7977', 'PSI 7977', 'GS7977', 'Hepcinat', 'Hepcvir', 'Resof', 'GS 7977', 'SoviHep', 'UNII-WJ6CA3ZU8B', 'WJ6CA3ZU8B', 'CHEBI:85083', 'HSDB 8226', 'SofosbuvirPSI7977GS-7977', 'VOSEVI COMPONENT SOFOSBUVIR', 'EPCLUSA COMPONENT SOFOSBUVIR', 'HARVONI COMPONENT SOFOSBUVIR', 'SOFOSBUVIR COMPONENT OF VOSEVI', 'SOFOSBUVIR COMPONENT OF EPCLUSA', 'SOFOSBUVIR COMPONENT OF HARVONI', '2-((5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-ylmethoxy)phenoxyphosphorylamino)propionic acid isopropyl ester', 'GI 7977', 'GI-7977', ""L-Alanine, N-((P(S),2'R)-2'-deoxy-2'-fluoro-2'-methyl-P-phenyl-5'-uridylyl)-, 1-methylethyl ester"", 'propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate', '(s)-isopropyl 2-((s)-(((2r,3r,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)-(phenoxy)phosphorylamino)propanoate', 'S)-Isopropyl 2-((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)- (phenoxy)phosphorylamino)propanoate', 'Sofosbuvir [USAN]', 'Sofosbuvir [USAN:INN]', 'sofosbuvirum', 'Sovaldi Access', 'PSI7977', 'isopropyl (2S)-2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate', 'isopropyl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate', 'WG6', 'Sovaldi (TN)', 'Sofosbuvir (PSI-7977, GS-7977)', 'SOFOSBUVIR [MI]', 'SOFOSBUVIR [INN]', 'SOFOSBUVIR [JAN]', 'Sofosbuvir (JAN/USAN)', 'SOFOSBUVIR [VANDF]', 'Sofosbuvir(PSI-7977)', 'Sofosbuvir (GS-7977)', 'SOFOSBUVIR [WHO-DD]', 'GTPL7368', 'SCHEMBL2010114', 'CHEMBL1259059', 'SOFOSBUVIR [ORANGE BOOK]', 'EX-A389', 'J05AP08', 'DTXSID701027632', '(S)-isopropyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate', 's2794', 'AKOS024464753', 'AM84279', 'CCG-269909', 'CS-0554', 'DB08934', 'Sofosbuvir (PSI-7977; GS-7977)', 'BS165550', 'HY-15005', 'SW219116-1', 'D10366', 'EN300-19897652', 'Q2502747', 'Z2235802138', '(S)-Isopropyl 2-((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate', '1-Methylethyl  N-((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)phenoxyphosphoryl)-L-alaninate', 'isopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate', 'propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate', 'propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)', 'C22H29FN3O9P', 'isopropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate', 'MFCD18782704', '(S)-Isopropyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-h', 'GS-7977; PSI-7977', 'SOFOSBUVIR', 'Sofosbuvir', '1190307-88-0']"	529.162544	2.993870000000001	both	mcebio	pluskal_mce_1D3_G23_id
LSQZJLSUYDQPKJ-NJBDSQKTSA-N	LSQZJLSUYDQPKJ	CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	amoxicillin	['amoxicillin', 'Amoxycillin', '26787-78-0', 'Amoxicillin anhydrous', 'Amoxicilline', 'p-Hydroxyampicillin', 'Amopenixin', 'Amolin', 'Moxal', 'D-Amoxicillin', 'Amoxil', 'Amoxicillinum', 'Amoxicilina', 'Clamoxyl', 'Amoxiden', 'Amoxivet', 'Anemolin', 'Bristamox', 'Delacillin', 'Flemoxin', 'Hiconcil', 'Histocillin', 'Imacillin', 'Unicillin', 'Vetramox', 'Amoclen', 'Aspenil', 'Cemoxin', 'Efpenix', 'Piramox', 'Amoxi', 'Sumox', 'Amoxi-Mast', 'Sawamox PM', 'Metafarma capsules', 'Metifarma capsules', 'Moxatag', 'Ospamox', 'Amopen', 'Amoxicillin (anhydrous)', 'Amoxicaps', 'Robamox', 'alpha-Amino-p-hydroxybenzylpenicillin', 'Amoxicilina [INN-Spanish]', 'Amoxicilline [INN-French]', 'Amoxicillinum [INN-Latin]', 'Apo-Amoxi', 'AMOXICILLIN PEDIATRIC', 'Amoxycillin Trihydrate', 'BRL-2333', 'Amoxicillin [INN]', '6-(p-Hydroxy-alpha-aminophenylacetamido)penicillanic acid', 'BLP 1410', 'AMOXICILLIN CRYSTALLINE', 'amoxycilin', 'D-(-)-alpha-Amino-p-hydroxybenzylpenicillin', 'Topramoxin', 'Amoxyke', 'Atoksilin', 'CHEBI:2676', 'Demoksil', 'Largopen', 'Moksilin', 'Promoxil', 'Remoxil', 'Damoxy', 'HSDB 3204', 'Ro 10-8756', 'EINECS 248-003-8', 'BL-P 1410', 'D-2-Amino-2-(4-hydroxyphenyl)acetamidopenicillanic acid', 'Amoxicillin (INN)', 'NSC 277174', 'NSC-277174', '6-(D-(-)-p-Hydroxy-alpha-aminobenzyl)penicillin', 'AMOX', 'DTXSID3037044', 'UNII-9EM05410Q9', 'Amoxicillinum trihydricum', 'Amoxicillin hydrate', '6-(D-(-)-alpha-Amino-p-hydroxyphenylacetamido)penicillanic acid', '9EM05410Q9', 'Amoxicillin (as trihydrate)', '(-)-6-(2-Amino-2-(P-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo-(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXCID1017044', 'EC 248-003-8', 'Amoksicillin', 'Kentrocyllin', 'Matasedrin', 'Paradroxil', 'Zamocillin', 'Zamocilline', 'Alfamox', 'Amophar', 'Amoxidal', 'Amoxillat', 'Amoxina', 'Amoxine', 'Flemoxine', 'Galenamox', 'Gramidil', 'Himinomax', 'Izoltil', 'Metifarma', 'Pacetocin', 'Pamocil', 'Pasetocin', 'Siganopen', 'Simplamox', 'Sintopen', 'Velamox', 'Amoran', 'Ciblor', 'NSC277174', 'Amoxi-wolff', 'Uro-clamoxyl', 'Amoxi-Diolan', 'AX', 'Amoksicillin forte', 'A-Gram', 'Dura AX', 'co-amoxiclav (amoxicillin + clavulanic acid)', 'Amoxicillin-ratiopharm', 'AMOXICILLIN (MART.)', 'AMOXICILLIN [MART.]', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-(p-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-, D-', '4-Thia-1-azobicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S)))-', 'amoxicillanyl', 'AMOXICILLINTRIHYDRATE', 'Drg-0075', '6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'UNII-804826J2HU', 'CHEBI:51254', 'Amoxicillin (TN)', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', 'SMR000058707', 'Amoxicillin (trihydrate)', 'AMOXICILLIN (USP IMPURITY)', 'Amoxycillin (trihydrate)', 'AMOXICILLIN (USP MONOGRAPH)', 'PREVPAC COMPONENT AMOXICILLIN', 'TALICIA COMPONENT AMOXICILLIN', 'Amoxicillin (Amoxycillin)', 'AUGMENTIN COMPONENT AMOXICILLIN', 'AMOXICILLIN TRIHYDRATE (MART.)', 'AMOXICILLIN COMPONENT OF PREVPAC', 'AMOXICILLIN COMPONENT OF TALICIA', '(2S,5R,6R)-6-(2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'AMOXICILLIN COMPONENT OF AUGMENTIN', '61336-70-7', 'AMOXICILLIN TRIHYDRATE (EP MONOGRAPH)', 'amoxicillina', 'alpha-Amino-p-hydroxybenzylpenicillin trihydrate', 'CLAVULOX COMPONENT AMOXICILLIN TRIHYDRATE', 'Amoxi-Inject', 'AMOXICILLIN TRIHYDRATE COMPONENT OF CLAVULOX', 'Amoxi-Tabs', 'notoginsenoside-fe', '6beta-((2R)-2-amino-2-(4-hydroxyphenyl)acetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCGC00016797-02', 'NCGC00094586-01', '(2S,5R,6R)-6-(((2R)-2-amino-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Prestwick_713', 'CAS-26787-78-0', 'Amoxicillinum (Latin)', 'MFCD00056860', 'AMOXICILLIN [MI]', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCL(3.2.0)HEPTANE-2-CARBOXYLIC ACID TRIHYDRATE', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate(2S-(2alpha,5alpha,6beta(S*)))-', 'Prestwick0_000357', 'Prestwick1_000357', 'Prestwick2_000357', 'Prestwick3_000357', 'Epitope ID:114241', 'Epitope ID:116054', 'SCHEMBL3427', 'CHEMBL1082', 'AMOXICILLIN [WHO-DD]', 'BSPBio_000453', 'MLS000028632', 'MLS002222248', 'SPBio_002374', 'BPBio1_000499', 'CHEBI:53712', 'GTPL10895', 'HY-B0467A', 'J01CA04', 'LSQZJLSUYDQPKJ-NJBDSQKTSA-N', 'HMS1569G15', 'HMS2096G15', 'HMS2231K23', 'HMS3259P17', 'HMS3713G15', 'AMOXICILLIN ANHYDROUS [HSDB]', 'Tox21_111302', 'BDBM50350464', 's3015', 'AKOS025395540', 'Tox21_111302_1', 'CCG-220357', 'DB01060', 'DS-3835', 'NC00670', 'NCGC00179554-01', 'AC-12263', 'Amoxicillin, potency: >=900 mug per mg', 'C06827', 'D07452', 'EN300-118704', 'A877139', 'Q201928', 'SR-01000721886', 'SR-01000721886-2', 'BRD-K55044200-001-03-9', 'BRD-K55044200-001-15-3', 'Z1515385072', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-3,3-DIMETHYL-7-OXO-(2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-Azabicyclo(3.2.0)Heptane-2-Carboxylic Acid, 6-((Amino(4-Hydroxyphenyl)Acetyl)Amino)-3,3-Dimethyl-7-Oxo-(2S-(2Alpha,5Alpha,6Beta(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[amino (4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, [2S-[2.alpha.,5.alpha.,6.beta.(S*)]]-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'amoxicillin', 'Amoxicillin', '26787-78-0']	365.104542	-0.4934199999999989	positive	mcebio	pluskal_mce_1D3_G23_id
UUTKICFRNVKFRG-WDSKDSINSA-N	UUTKICFRNVKFRG	O=C1CCC(C(=O)N2CSCC2C(=O)O)N1	O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1	Pidotimod	['Pidotimod', '121808-62-6', 'Pidotomod', '(R)-3-((S)-5-Oxopyrrolidine-2-carbonyl)thiazolidine-4-carboxylic acid', 'Pidotimod [INN]', 'PGT/1A', 'Pilimod', 'NSC-759841', '(R)-3-((S)-5-Oxoprolyl)-4-thiazolidinecarboxylic acid', 'DTXSID0046199', 'Pidotimod (INN)', '(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid', '(4R)-3-{[(2S)-5-oxopyrrolidin-2-yl]carbonyl}-1,3-thiazolidine-4-carboxylic acid', 'NCGC00160516-01', 'Polimod', '785363R681', 'Pidotimodum', 'Pigitil', 'Pidotimodum [INN-Latin]', '4-Thiazolidinecarboxylic acid, 3-[[(2S)-5-oxo-2-pyrrolidinyl]carbonyl]-, (4R)-', 'SMR000466390', 'CCRIS 7271', 'BRN 6636310', 'Onaka', 'Thymodolic acid', 'Axil', 'Timodolic acid', 'Pilimod (TN)', 'Pidotimod - Bio-X', 'UNII-785363R681', 'PIDOTIMOD [MI]', 'PIDOTIMOD [MART.]', '(R-(R*,S*))-3-((5-Oxo-2-pyrrolidinyl)carbonyl)-4-thiazolidinecarboxylic acid', 'PIDOTIMOD [WHO-DD]', '(4R)-3-[[(2S)-5-OXO-2-PYRROLIDINYL]CARBONYL]-4-THIAZOLIDINECARBOXYLIC ACID', '(R)-3-((S)-(5-Oxo-2-pyrrolidinyl)carbonyl)-thiazolidin-4-carbonsaeure [German]', 'MLS000759528', 'MLS001032108', 'MLS001216453', 'MLS001423953', 'SCHEMBL138407', 'CHEMBL1488165', 'DTXCID8026199', 'Pidotimod, >=98% (HPLC)', 'CHEBI:94618', 'HMS2051C04', 'HMS2231M03', 'HMS3715H06', 'Pharmakon1600-01502322', 'BCP05222', 'HY-B0944', 'Tox21_111865', 'MFCD00867583', 'NSC759841', 's3106', '(R)-3-((S)-(5-Oxo-2-pyrrolidinyl)carbonyl)-thiazolidin-4-carbonsaeure', 'AKOS015896354', 'AC-3493', 'AM90280', 'CCG-100832', 'DB11364', 'KS-5229', 'NC00082', 'NSC 759841', '(R)-3-[[(S)-5-Oxo-2-pyrrolidinyl]carbonyl]-1,3-thiazolidine-4-carboxylic Acid', '4-Thiazolidinecarboxylic acid, 3-((5-oxo-2-pyrrolidinyl)carbonyl)-, (R-(R*,S*))-', 'NCGC00160516-03', 'BP164260', 'CAS-121808-62-6', 'NS00069185', 'P2147', 'SW197462-2', 'D07261', 'AB00639966-08', 'AB00639966_10', 'AB00639966_11', 'A804790', 'J-502193', 'Q3902720', '(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]thiazolidine-4-carboxylic acid;Pidotimod', '(4R)-3-[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]-4-thiazolidinecarboxylic acid', '(4R)-3-{[(2S)-5-OXOTETRAHYDRO-1H-PYRROL-2-YL]CARBONYL}-1,3-THIAZOLANE-4-CARBOXYLIC ACID', '(4R)-3-[[(2S)-5-Oxo-2-pyrrolidinyl]carbonyl]thiazolidine-4-carboxylic acid', 'Pidotimod', 'Pidotimod', '121808-62-6']	244.051778	-0.7488999999999997	both	mcebio	pluskal_mce_1D3_G23_id
FMIMFCRXYXVFTA-FUAOEXFOSA-N	FMIMFCRXYXVFTA	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	oleanonic acid	['oleanonic acid', '17990-42-0', 'Olean-12-en-28-oic acid, 3-oxo-', '3-OXOOLEANOLIC ACID', '3-oxo-olean-12-en-28-oic acid', 'CHEMBL470029', '(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid', '3-Oxoolean-12-en-28-oic Acid', 'oleanonicacid', '3-Oxooleanolicacid', '(4AS,6AS,6BR,8AR,12AR,12BR,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-10-OXO-3,4,5,6,7,8,8A,11,12,12B,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID', 'Oleoside 11-methylester', 'SCHEMBL246220', '3-Oxo-olean-12-en28-saure', 'DTXSID90939279', 'HY-N1487', 'BDBM50346613', 'MFCD09752411', 's9505', 'AKOS032948921', 'CS-5795', 'AC-33969', 'AS-76428', '1ST183267', 'F16163', 'Q-100212', '(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylicacid', '3-Oxo-olean-12-en-28-oic acidOlean-12-en-28-oic acid, 3-oxo-; 3-oxo-olean-12-en-28-oic acid; 3-Oxoolean-12-en-28-oic Acid', 'Oleanonic?Acid', '3-Ketooleanolic Acid', 'oleanonic acid', 'Oleanonic acid', '17990-42-0']	454.344695	7.441800000000009	missing	mcebio	pluskal_mce_1D3_G24_id
OFIFLUFVENTCNZ-QHCPKHFHSA-N	OFIFLUFVENTCNZ	CC1(C)C(=O)N(C2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21	CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21	MRT199665	['MRT199665', '1456858-57-3', '7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one', '7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-6-one', '(S)-7-(4-Hydroxy-2,3-dihydro-1H-inden-1-yl)-5,5-dimethyl-2-((3-(pyrrolidin-1-ylmethyl)phenyl)amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one', 'SCHEMBL16443642', 'OFIFLUFVENTCNZ-QHCPKHFHSA-N', 'AKOS040742175', 'MS-28687', 'HY-120877', 'CS-0079458', 'G17584', '7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-{[3-(pyrrolidin-1-ylmethyl)phenyl]amino}-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one', '7MY', 'MRT199665', 'MRT199665', '1456858-57-3']	469.247775	3.010220000000001	both	mcebio	pluskal_mce_1D3_G24_id
BMWMKGNVAMXXCH-UHFFFAOYSA-N	BMWMKGNVAMXXCH	Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1	Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1	BIIB068	['BIIB068', '1798787-27-5', 'BIIB-068', '1-Azetidinecarboxamide, 3-(1-methylethoxy)-N-[[2-methyl-4-[2-[(1-methyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl]phenyl]methyl]-', 'M6RN4LQ25S', 'N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide', 'CHEMBL4744041', '3-isopropoxy-N-(2-methyl-4-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)benzyl)azetidine-1-carboxamide', '1-Azetidinecarboxamide, 3-(1-methylethoxy)-N-((2-methyl-4-(2-((1-methyl-1H-pyrazol-4-yl)amino)-4-pyrimidinyl)phenyl)methyl)-', '3-(1-Methylethoxy)-N-((2-methyl-4-(2-((1-methyl-1H-pyrazol-4-yl)amino)-4-pyrimidinyl)phenyl)methyl)-1-azetidinecarboxamide', '3-Isopropoxy-N-(2-methyl-4-(2-((1-methyl-1hpyrazol-4-yl)amino)pyrimidin-4-yl)benzyl)azetidine-1-carboxamide', 'UNII-M6RN4LQ25S', 'SCHEMBL16793996', 'GTPL11178', 'EX-A4364', 'BDBM50553436', 'AKOS040759716', 'compound 1 [PMID: 32696648]', 'MS-27801', 'DB-411143', 'HY-131342', 'CS-0133440', 'G17450', '3-isopropoxy-N-[(2-methyl-4-{2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl}phenyl)methyl]azetidine-1-carboxamide', 'N-[(2-Methyl-4-{2-[(1-methyl-1h-pyrazol-4-yl)amino]pyrimidin-4-yl}phenyl)methyl]-3-(propan-2-yloxy)azetidine-1-carboxamide', 'BIIB068', 'BIIB068', '1798787-27-5']	435.238273	1.99726	both	mcebio	pluskal_mce_1D3_G24_id
WUBBRNOQWQTFEX-UHFFFAOYSA-N	WUBBRNOQWQTFEX	Nc1cc(O)c(C(=O)O)cc1	Nc1cc(O)c(C(=O)O)cc1	4-Aminosalicylic acid	['4-Aminosalicylic acid', '65-49-6', '4-Amino-2-hydroxybenzoic acid', 'Aminosalicylic acid', 'P-AMINOSALICYLIC ACID', 'Rezipas', 'Para-aminosalicylic acid', 'Aminopar', 'Pamisyl', 'Parasal', 'Paser', 'Parasalindon', 'Deapasil', 'Paramycin', 'Apacil', 'Gabbropas', 'Parasalicil', 'Pasnodia', 'Aminox', 'Benzoic acid, 4-amino-2-hydroxy-', 'Entepas', 'Osacyl', 'Pamacyl', 'Pasalon', 'Pasara', 'Pasdium', 'Pasmed', 'Pasolac', 'Propasa', 'Pasem', 'Pasa', '2-Hydroxy-4-aminobenzoic acid', 'APAS', 'PASK', 'Para-Pas', 'Sanipirol-4', 'para-Amino salicylic acid', 'Hellipidyl', 'Pascorbic', 'PAS-C', 'PAS (acid)', '4-Aminosalicylate', 'PAS', 'Kyselina p-aminosalicylova', 'aminosalicylate', 'Salicylic acid, 4-amino-', '3-Hydroxy-4-carboxyaniline', 'Amino-pas', 'Sanipriol-4', 'NIH 2939', 'NSC 2083', 'MFCD00007789', '4-Asa', 'AMINOSALICYLATE SODIUM', 'Aminosalicylic Acid [USP]', 'A 1909', '4-amino-2-hydroxy-benzoic acid', 'p-amino salicylic acid', 'NSC-2083', 'MLS000069418', 'CHEBI:27565', 'NSC2083', '5B2658E0N2', 'Aminosalyl', 'Helipidyl', 'SMR000059110', 'Paser Granules', 'Aminosalicylic acid (USP)', 'MLS000069579', 'PAS (VAN)', '4-Aminosalicylicacid', 'Benzoic acid, 4-aminohydroxy-', 'HSDB 3203', '4-amino salicylic acid', 'Kyselina p-aminosalicylova [Czech]', 'SR-01000002990', 'SMR000058830', 'EINECS 200-613-5', 'BRN 0473071', 'P.A.S', 'Aminosalicylic', 'Granupas', 'AI3-50142', 'UNII-5B2658E0N2', 'ISONICOTINIC ACID HYDRAZIDE P-AMINOSALICYLATE SALT', 'Pamisyl (TN)', 'Paser (TN)', '4-Aminosalicyclic acid', 'Spectrum_000042', '.gamma.-Aminosalicylate', 'Opera_ID_614', 'Spectrum2_000001', 'Spectrum3_000297', 'Spectrum4_000145', 'Spectrum5_000804', 'para-amino-salicyclic acid', 'WLN: ZR CQ DVQ', 'Salicyclic acid, 4-amino-', 'SCHEMBL2262', 'CHEMBL1169', 'BSPBio_001834', 'KBioGR_000590', 'KBioSS_000422', '4-14-00-01967 (Beilstein Handbook Reference)', 'MLS001148121', '4-Aminosalicylic acid, 99%', 'BIDD:GT0175', 'DivK1c_000350', '4-amino-2-hydroxobenzoic acid', 'SPBio_000001', 'p-Aminosalicylic acid STANDARD', 'DTXSID2022591', 'BDBM48319', 'HMS501B12', 'KBio1_000350', 'KBio2_000422', 'KBio2_002990', 'KBio2_005558', 'KBio3_001334', '4-azanyl-2-oxidanyl-benzoic acid', 'cid_11988145', 'NINDS_000350', 'AMINOSALICYLIC ACID [HSDB]', 'HMS2090I07', 'HMS2093L14', 'HMS2236I04', 'HMS3371A17', 'HMS3715M08', 'KUC106682N', 'AMINOSALICYLIC ACID [VANDF]', 'P-AMINOSALICYLIC ACID [MI]', 'AMINOSALICYLIC ACID [MART.]', 'AMY31099', 'BCP18565', 'HY-I0447', 'AMINOSALICYLIC ACID [USP-RS]', 'AMINOSALICYLIC ACID [WHO-DD]', 'CCG-39969', 's5211', 'AKOS000121200', 'CS-W023102', 'DB00233', 'PB47849', '4-AMINO,2-HYDROXY-BENZOIC ACID', 'IDI1_000350', 'AMINOSALICYLIC ACID [ORANGE BOOK]', 'NCGC00018110-01', 'NCGC00018110-02', 'NCGC00018110-03', 'NCGC00018110-04', 'AC-12894', 'AS-11043', 'SY001079', 'AMINOSALICYLIC ACID [USP MONOGRAPH]', 'KSC-11-207-13', 'SBI-0051279.P003', 'SBI-0051279.P004', 'MESALAZINE IMPURITY E [EP IMPURITY]', 'A0420', 'FT-0617609', 'FT-0689453', 'NS00010608', 'EN300-18730', 'C02518', 'D00162', 'NEOPASALATE COMPONENT AMINOSALICYLIC ACID', 'P17508', 'AB00051913-20', 'AMINOSALICYLIC ACID COMPONENT OF NEOPASALATE', 'Q229924', 'Q-200437', 'SR-01000002990-4', 'SR-01000002990-6', '4-Aminosalicylic acid, Vetec(TM) reagent grade, 99%', 'Z90121065', 'F2191-0245', 'para-aminosalicylic acid;Aminosalicylic acid;4-aminosalicylate', 'Aminosalicylic acid, United States Pharmacopeia (USP) Reference Standard', '4-Aminosalicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11', 'PASKALIUM', '4-amino-salicylic acid', 'salicylic acid usp', 'STL163955', 'DB-054818', '6018-19-5', 'Sodium 4-aminosalicylate (dihydrate)', 'Sodium 4-aminosalicylate dihydrate', 'sodium 4-amino-2-hydroxybenzoate dihydrate', 'Parasal sodium', 'Sodium aminosalicylate', 'Pamisyl sodium', 'TEEBACIN', '4-Aminosalicylic acid sodium salt dihydrate', 'Benzoic acid, 4-amino-2-hydroxy-, monosodium salt, dihydrate', 'Aminacyl', 'Nemasol sodium', 'Paramisan sodium', 'Sodium Aminosalicylate Dihydrate', '4-Amino-salicylic acid sodium salt', 'Para-aminosodium salicylate', 'Monosodium 4-aminosalicylate dihydrate', 'S38B9W6AXW', 'Aminosalicylate sodium [USP]', 'p-Aminosalicylic acid sodium salt dihydrate', 'NSC-755862', 'sodium;4-amino-2-hydroxybenzoate;dihydrate', '4-Aminosalicylic acid (sodium salt dihydrate)', 'Aminosalicylate sodium (USP)', 'Sodium P.A.S.', 'P.A.S. SODIUM', 'C7H10NNaO5', 'UNII-S38B9W6AXW', 'MFCD00151044', 'Parasal sodium (TN)', 'AMINOSALYLE SODIUM', 'aminosalicylate sodium dihydrate', 'Natrium-p-Aminosalicylatdihydrat', 'CHEMBL2096646', 'DTXSID5036638', 'HY-I0447A', 'sodium p aminosalicylate dihydrate', 'Sodium p-aminosalicylate dihydrate', 'CS-M3079', 'AMINOSALICYLATE SODIUM [VANDF]', 'p-Aminosalicylic Acid Monosodium Salt', 'AKOS024258376', 'NSC 755862', 'AS-11771', 'PARA-AMINOSODIUM SALICYLATE [VANDF]', 'AMINOSALICYLATE SODIUM [ORANGE BOOK]', 'p-Aminosalicylate acid sodium salt dihydrate', 'AMINOSALICYLATE SODIUM [USP IMPURITY]', 'FT-0617611', 'sodium 4-azanyl-2-oxidanyl-benzoate dihydrate', 'D00875', 'D78312', 'SODIUM AMINOSALICYLATE DIHYDRATE [VANDF]', 'BETA-D-RIBOPYRANOSE1,2,3,4-TETRAACETATE', 'EN300-1265444', 'SODIUM AMINOSALICYLATE DIHYDRATE [MART.]', 'SODIUM AMINOSALICYLATE DIHYDRATE [WHO-DD]', 'A832630', 'NEOPASALATE COMPONENT AMINOSALICYLATE SODIUM', 'Sodium 4-aminosalicylate dihydrate, >=97.0% (T)', 'AMINOSALICYLATE SODIUM COMPONENT OF NEOPASALATE', 'Q27288525', 'SODIUM AMINOSALICYLATE DIHYDRATE [EP MONOGRAPH]', 'F1905-7110', 'P-AMINOSALICYLIC ACID SODIUM SALT DIHYDRATE [MI]', 'Sodium Aminosalicylate dihydrate for equipment qualification', 'Benzoic acid, 4-amino-2-hydroxy-, sodium salt, hydrate (1:1:2)', 'Sodium aminosalicylate dihydrate, European Pharmacopoeia (EP) Reference Standard', 'Sodium aminosalicylate dihydrate for equipment qualification, European Pharmacopoeia (EP) Reference Standard', 'Sodium Aminosalicylate Dihydrate, Pharmaceutical Secondary Standard; Certified Reference Material', '4-Aminosalicylic acid', 'Sodium 4-aminosalicylate (dihydrate)', '6018-19-5']	153.042593	-0.2251300000000003	missing	mcebio	pluskal_mce_1D3_G24_id
KEVHLTCEMHIJTQ-UHFFFAOYSA-N	KEVHLTCEMHIJTQ	CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2	CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2	GLX351322	['GLX351322', '835598-94-2', 'Ethyl 2-(2-(4-(furan-2-carbonyl)piperazin-1-yl)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate', 'Ethyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta-[b]thiophene-3-carboxylate', 'SCHEMBL15272557', 'BCP30492', 'EX-A2789', 'AKOS000752436', 'GLX351322?', 'SB60878', 'AC-35693', 'BS-17566', 'ethyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate', 'HY-100111', 'CS-0018088', 'S0178', 'D82889', 'GLX-351322; GLX 351322', 'A934977', '4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[[2-[4-(2-furanylcarbonyl)-1-piperazinyl]acetyl]amino]-5,6-dihydro-, ethyl ester', 'ETHYL 2-{2-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]ACETAMIDO}-4H,5H,6H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLATE', 'GLX351322', 'GLX351322', '835598-94-2']	431.151492	1.80355	positive	mcebio	pluskal_mce_1D3_G24_id
YZRXTIGAQRIAEX-DEOSSOPVSA-N	YZRXTIGAQRIAEX	CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)C2(C)c1ccccc1	CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1	(R)-BRD3731	['(R)-BRD3731', '2056262-08-7', 'AKOS040757228', 'MS-26153', 'HY-124607', 'CS-0087099', 'G17503', '(4R)-3-(2,2-Dimethylpropyl)-1,2,4,6,7,8-hexahydro-4,7,7-trimethyl-4-phenyl-5H-pyrazolo[3,4-b]quinolin-5-one', '(4R)-3-(2,2-Dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one', 'BRD3731', '(R)-BRD3731', '(R)-BRD3731', '2056262-08-7']	377.246713	4.828260000000004	both	mcebio	pluskal_mce_1D3_G24_id
HJLSLZFTEKNLFI-UHFFFAOYSA-N	HJLSLZFTEKNLFI	CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C	CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C	tinidazole	"['tinidazole', '19387-91-8', 'Tindamax', 'Trimonase', 'Fasigyn', 'Fasigin', 'Tinidazol', 'Tricolam', '1-(2-(Ethylsulfonyl)ethyl)-2-methyl-5-nitro-1H-imidazole', 'Simplotan', 'Sorquetan', 'Tinidazolum', 'Pletil', '1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole', 'timidazole', 'Glongyn', 'Haisigyn', 'Protozol', 'Amtiba', 'CP 12574', '1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole', '1H-Imidazole, 1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro-', 'CCRIS 7621', 'CHEBI:63627', 'HSDB 7362', 'CP-12574', 'Tinidazol [INN-Spanish]', 'Tinidazolum [INN-Latin]', '1-[2-(ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole', 'CP-12,574', 'EINECS 243-014-4', '1-(2-(Ethylsulfonyl)ethyl)-2-methyl-5-nitroimidazole', 'NSC-758189', 'UNII-033KF7V46H', 'BRN 0618182', '1H-Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-5-nitro-', 'DTXSID4023676', '033KF7V46H', 'Ethyl (2-(2-methyl-5-nitro-1-imidazolyl)ethyl)sulfone', '148159-84-6', 'MLS000069717', 'DTXCID003676', 'Bioshik', '5-23-05-00067 (Beilstein Handbook Reference)', '1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole', '1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitroimidazole', 'NSC 758189', 'Tinidazole [USAN:USP:INN:BAN:JAN]', 'Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-5-nitro-', 'NCGC00016741-01', 'SMR000058194', 'Tinidazole 100 microg/mL in Acetonitrile', 'CAS-19387-91-8', 'Tinidazol (INN-Spanish)', 'Tinidazolum (INN-Latin)', 'TINIDAZOLE (MART.)', 'TINIDAZOLE [MART.]', 'TINIDAZOLE (USP-RS)', 'TINIDAZOLE [USP-RS]', 'TINIDAZOLE (EP MONOGRAPH)', 'TINIDAZOLE [EP MONOGRAPH]', 'TINIDAZOLE (USP MONOGRAPH)', 'TINIDAZOLE [USP MONOGRAPH]', 'IMIDAZOLE, 1-(2-(ETHYLSULFONYL)ETHYL)-2-METHYL-4-NITRO-', 'Tinidazole (USAN:USP:INN:BAN:JAN)', '1H-Imidazole, 1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro-, radical ion(1-)', 'SR-01000000210', 'tinidazolo', 'Symplotan', 'Tindazole', 'Fasigyntrade mark', 'Tindamaxtrade mark', 'Tinidazole,(S)', 'Simplotantrade mark', 'Haisigyn (TN)', 'Tindamax (TN)', 'Prestwick_136', 'Spectrum_001266', 'Opera_ID_779', 'SpecPlus_000708', 'TINIDAZOLE [MI]', 'TINIDAZOLE [INN]', 'TINIDAZOLE [JAN]', 'Prestwick0_000766', 'Prestwick1_000766', 'Prestwick2_000766', 'Prestwick3_000766', 'Spectrum2_000648', 'Spectrum3_001512', 'Spectrum4_000230', 'Spectrum5_001715', 'TINIDAZOLE [HSDB]', 'TINIDAZOLE [USAN]', 'TINIDAZOLE [VANDF]', 'CHEMBL1220', 'TINIDAZOLE [WHO-DD]', 'Oprea1_342844', 'SCHEMBL21141', 'BSPBio_000812', 'BSPBio_003183', 'KBioGR_000899', 'KBioSS_001746', 'methyl-5-nitro-1H-imidazole', 'MLS001146883', 'MLS001424192', 'DivK1c_006804', 'SPECTRUM1502127', 'SPBio_000655', 'SPBio_002751', 'BPBio1_000894', 'Tinidazole (JP17/USP/INN)', '1-(ethylsulfonyl)-2-(2-methyl-5-nitroimidazolyl)ethane', 'TINIDAZOLE [ORANGE BOOK]', 'GTPL12341', 'KBio1_001748', 'KBio2_001746', 'KBio2_004314', 'KBio2_006882', 'KBio3_002683', 'J01XD02', 'P01AB02', '1-(2-(ethylsulfonyl)ethyl)-2-', 'HMS1570I14', 'HMS1921L06', 'HMS2052C09', 'HMS2090B14', 'HMS2092D14', 'HMS2097I14', 'HMS2231E23', 'HMS3374P07', 'HMS3394C09', 'HMS3652A08', 'HMS3714I14', 'Pharmakon1600-01502127', 'BCP20694', 'HY-B0177', 'Tox21 110586', 'Tox21_110586', 'BBL010767', 'BDBM50248360', 'CCG-39907', 'MFCD00057217', 'NSC758189', 's4068', 'STK801761', 'AKOS000747070', 'Tox21_110586_1', 'AC-1618', 'CS-2055', 'DB00911', 'KS-5180', 'MCULE 2580495783', 'NC00346', 'NCGC00016741-02', 'NCGC00016741-03', 'NCGC00016741-04', 'NCGC00016741-05', 'NCGC00016741-06', 'NCGC00016741-07', 'NCGC00016741-09', 'NCGC00022212-03', 'NCGC00022212-04', 'NCGC00022212-05', 'SBI-0052674.P002', 'AB00053176', 'NS00010248', 'SW196447-4', 'T3058', 'VU0239922-6', 'D01426', 'EN300-119371', 'Tinidazole, VETRANAL(TM), analytical standard', 'AB00053176-16', 'AB00053176_17', 'AB00053176_18', 'A813669', 'Q1321320', 'SR-01000000210-3', 'SR-01000000210-5', 'SR-01000000210-6', '1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitroimidazol', 'BRD-K89125793-001-05-4', 'Z56763819', ""1-(2'-(ethylsulfonyl)-Ethyl]-2-Methyl-5-Nitroimidazole"", 'Tinidazole, European Pharmacopoeia (EP) Reference Standard', 'Tinidazole, United States Pharmacopeia (USP) Reference Standard', 'TIMTEC-BB SBB006917                        TINIDAZOLE                        1-(2-(ethylsulfonyl)ethyl)-2-methyl-5-nitro-1h-imidazol', 'CP12574', 'FT-0675241', 'tinidazole', 'Tinidazole', '19387-91-8']"	247.062677	0.0990999999999999	positive	mcebio	pluskal_mce_1D3_G24_id
YBBJKCMMCRQZMA-UHFFFAOYSA-N	YBBJKCMMCRQZMA	On1ccccc1=S	On1ccccc1=S	pyrithione	['pyrithione', '1121-31-9', '2-MERCAPTOPYRIDINE-N-OXIDE', '2-mercaptopyridine n-oxide', '1121-30-8', 'Omadine', '1-Hydroxy-2-pyridinethione', '1-Hydroxyl-1H-pyridine-2-thione', '1-hydroxypyridine-2-thione', '2-Pyridinethiol 1-oxide', '2-Pyridinethiol, 1-oxide', 'N-Hydroxypyridine-2-thione', '1-Hydroxy-2(1H)-pyridinethione', 'Pyridine-2-thiol N-oxide', '1-hydroxypyridine-2(1H)-thione', '2-Mercaptopyridine monoxide', '2-MERCAPTOPYRIDINE 1-OXIDE', 'SQ 2113', '1-Hydroxy-2-(1H)-pyridinethione', 'pyridinethiol n-oxide', '2(1H)-Pyridinethione, 1-hydroxy-', 'EINECS 214-328-9', 'EINECS 214-329-4', 'UNII-6GK82EC25D', 'NSC 179790', 'NSC-179790', 'BRN 0109936', 'BRN 0906983', '6GK82EC25D', 'CHEBI:36578', 'AI3-60234', 'MFCD00006196', '2-(1H)-Pyridinethione, 1-hydroxy-', '1-oxidanylpyridine-2-thione', '2-SULFANYLPYRIDIN-1-IUM-1-OLATE', 'MLS001335994', 'CHEMBL1356238', 'CHEBI:36584', 'DTXSID00149908', '5-21-07-00150 (Beilstein Handbook Reference)', 'NSC179790', 'SMR000814708', '2-HPT cpd', '1-hydroxy-1H-pyridine-2-thione', '2-Pyridinethiol-1-oxide', 'pyridine-2-thiol 1-oxide', 'Pyridine-2-thiol-1-oxide', '2(1H)-Pyridinethione,1-hydroxy-', 'BEW', '1-hydroxy-1,2-dihydropyridine-2-thione', '2-ercaptopyridine--xide', 'mercaptopyridine-1-oxide', 'PYRITHIONE [MI]', '2-pyridinethiol-N-oxide', '2-Thiopyridine-N-oxide-', 'mercapto pyridine-1-oxide', '2-mercaptopyridine-1-oxid', '2mercapto pyridine N-oxide', 'cid_1570', 'WLN: T6NYJ AQ BUS', '2-mercapto pyridine N-oxide', '2-mercapto-pyridine-N-oxide', 'PYRITHIONE [WHO-DD]', '2-mercapto-pyridine-1-oxide', 'SCHEMBL24755', 'SCHEMBL49266', 'MLS001335993', '1-oxidopyridin-1-ium-2-thiol', 'CHEMBL1650619', 'DTXCID1072399', 'DTXSID4048010', 'BDBM60985', 'YBBJKCMMCRQZMA-UHFFFAOYSA-', '1-Oxido-2-pyridinyl hydrosulfide', 'FGVVTMRZYROCTH-UHFFFAOYSA-N', 'YBBJKCMMCRQZMA-UHFFFAOYSA-N', 'HMS1772L20', '2-Mercaptopyridine N-oxide, 99%', 'HY-B1747', 'BDBM50366038', 'AKOS001147723', 'AKOS006239794', 'AB00615', 'DB06815', 'SB21519', 'NCGC00246995-01', 'AS-10952', 'LS-13036', 'AM20210024', 'CS-0013767', 'FT-0612771', 'H0302', 'NS00003475', 'NS00014197', 'EN300-18970', 'D78428', 'A802495', 'A802496', 'A855797', 'J-002710', 'Q2119951', 'W-108657', 'Q27116892', 'InChI=1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H', '2-Pyridinethiol1-oxide', '2-Thiolatopyridine 1-oxide', 'BBL104003', 'STL557814', 'DB-038047', '13463-41-7', 'Zinc Pyrithione', '1-Hydroxypyridine-2-thione zinc', '1-hydroxy-1,2-dihydropyridine-2-thione zinc', 'SCHEMBL40082', 'SCHEMBL40084', 'Zinc Pyridine-2-thiol-N-oxide', '2-Mercaptopyridine-N-oxide Zinc Salt', 'AKOS025293726', 'pyrithione', 'Zinc Pyrithione', '13463-41-7']	127.009185	1.45489	missing	mcebio	pluskal_mce_1D3_G24_id
OCAPBUJLXMYKEJ-UHFFFAOYSA-N	OCAPBUJLXMYKEJ	c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1	c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1	bifonazole	"['bifonazole', '60628-96-8', 'Mycospor', 'Trifonazole', 'Bifonazol', 'BAY H 4502', 'Amycor', 'Azolmen', 'Bifonazol [INN-Spanish]', 'Bifonazolum [INN-Latin]', 'Bay H-4502', '1-((4-Biphenylyl)phenylmethyl)-1H-imidazole', '1-(alpha-(4-Biphenylyl)benzyl)imidazole', '1-[phenyl-(4-phenylphenyl)methyl]imidazole', '(+-)-1-(p,alpha-Diphenylbenzyl)imidazole', 'Bay-h-4502', ""1H-Imidazole, 1-([1,1'-biphenyl]-4-ylphenylmethyl)-"", '1-(p,alpha-Diphenylbenzyl)imidazole', ""1-([1,1'-Biphenyl]-4-yl(phenyl)methyl)-1H-imidazole"", 'NSC-758954', 'MLS000028576', 'CHEMBL277535', 'QYJ305Z91O', 'Bifonazolum', 'DTXSID9045631', 'CHEBI:78692', '1-[biphenyl-4-yl(phenyl)methyl]-1H-imidazole', 'D01AC10', 'MFCD00865567', ""1H-Imidazole, 1-((1,1'-biphenyl)-4-ylphenylmethyl)-"", ""(+-)1-([1,1'-Biphenyl]-4-ylphenylmethyl)-1H-imidazole"", 'NCGC00018254-03', 'SMR000058970', '1-[biphenyl-4-yl(phenyl)methyl]imidazole', 'DTXCID7025631', '(+/-)-Bifonazole', 'Mycospor (TN)', 'CAS-60628-96-8', 'SR-01000003136', 'EINECS 262-336-6', '1-(BIPHENYL-4-YL(PHENYL)METHYL)-1H-IMIDAZOLE', 'BRN 0618427', 'UNII-QYJ305Z91O', 'Mycosporan', 'Bedriol', 'Bifonazole,(S)', 'Bifonazole [USAN:INN:BAN:JAN]', 'CPD000058970', 'BIFONAZOLE [MI]', 'BIFONAZOLE [INN]', 'BIFONAZOLE [JAN]', 'Opera_ID_1656', 'Spectrum2_000035', 'Spectrum3_001970', '(.+/-.)-Bifonazole', 'BIFONAZOLE [USAN]', 'Imidazole, 1-(alpha-(4-biphenylyl)benzyl)-', '1-((4-biphenylyl)-phenylmethyl)-1H-imidazole', '1-(Biphenyl-4-yl-phenyl-methyl)-1H-imidazole', 'BIFONAZOLE [MART.]', 'cid_2378', 'BIFONAZOLE [WHO-DD]', 'SCHEMBL36803', 'BSPBio_003570', '5-23-04-00292 (Beilstein Handbook Reference)', 'MLS000759537', 'MLS001074074', 'MLS001424050', 'SPECTRUM1505309', 'SPBio_000129', 'Bifonazole (JP17/USAN/INN)', 'BIFONAZOLE [EP IMPURITY]', 'Bifonazole, >=98% (HPLC)', 'Bifonazole for system suitability', 'KBio3_002922', 'BIFONAZOLE [EP MONOGRAPH]', 'HMS1922B18', 'HMS2051F04', 'HMS2090K13', 'HMS2093B09', 'HMS2232J24', 'HMS3374H02', 'HMS3393F04', 'HMS3651G21', 'HMS3715L21', 'Pharmakon1600-01505309', ""1H-Imidazole, 1-((1,1'-biphenyl)-4-ylphenylmethyl)-, (+-)-"", 'AMY32554', 'BCP22297', 'HY-B0301', 'Tox21_110850', 'BDBM50128548', 'CCG-39996', 'DL-338', 'NSC758954', 's1854', 'AKOS005553008', 'Tox21_110850_1', 'AB07497', 'BCP9000410', 'CCG-100993', 'DB04794', 'KS-5111', 'NC00243', 'NSC 758954', 'MRF-0000274', 'NCGC00018254-02', 'NCGC00018254-04', 'NCGC00018254-05', 'NCGC00018254-08', 'NCGC00018254-09', 'NCGC00089815-02', 'NCGC00089815-03', 'NCGC00089815-04', 'AC-15414', 'BP164253', 'SBI-0206755.P001', '1-(.alpha.-(4-Biphenylyl)benzyl)imidazole', '1-(ALPHA,4-DIPHENYLBENZYL)IMIDAZOLE', '1-[alpha-(4-biphenylyl)-benzyl]-imidazole', '(Biphenyl-4-yl)-imidazol-1-yl-phenylmethane', 'B4173', 'FT-0652733', 'NS00003619', 'SW197623-3', 'VU0239694-7', '1-[phenyl(4-phenylphenyl)methyl]-1H-imidazole', 'D01775', 'EN300-295624', 'Imidazole, 1-(.alpha.-(4-biphenylyl)benzyl)-', 'AB00383029-16', 'AB00383029_17', 'AB00383029_18', '(.+/-.)-1-(p,.alpha.-Diphenylbenzyl)imidazole', 'A832816', 'Q421162', '1-(1-Biphenyl-4-yl-2-phenyl-methyl)-1H-imidazole', 'Q-200717', 'SR-01000003136-4', 'SR-01000003136-6', '(+/-)-1-(P,.ALPHA.-DIPHENYLBENZYL)IMIDAZOLE', '1-[phenyl-(4-phenylphenyl)methyl]imidazole;Bifonazole', 'BRD-A94543220-001-02-3', 'BRD-A94543220-001-12-2', 'Z275375166', ""1-({[1,1'-biphenyl]-4-yl}(phenyl)methyl)-1H-imidazole"", '1-(Biphenyl-4-yl-phenyl-methyl)-1H-imidazole (bifonazole)', '1-(Biphenyl-4-yl-phenyl-methyl)-1H-imidazole( Bifanozole)', '1-(Biphenyl-4-yl-phenyl-methyl)-1H-imidazole(Bifonazole)', ""1-[[1,1'-Biphenyl]-4-yl(phenyl)methyl]-1H-imidazole #"", 'Bifonazole, European Pharmacopoeia (EP) Reference Standard', ""1H-Imidazole, 1-([1,1'-biphenyl]-4-ylphenylmethyl)-, (.+/-.)-"", ""1H-IMIDAZOLE, 1-((1,1'-BIPHENYL)-4-YLPHENYLMETHYL)-, (+/-)-"", 'Bifonazole, Pharmaceutical Secondary Standard; Certified Reference Material', 'Bifonazole for system suitability, European Pharmacopoeia (EP) Reference Standard', 'STK618771', 'bifonazole', 'Bifonazole', '60628-96-8']"	310.146999	4.698360000000004	positive	mcebio	pluskal_mce_1D3_G24_id
CKUVNOCSBYYHIS-SUEBGMEDSA-N	CKUVNOCSBYYHIS	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	20(R)-Ginsenoside Rh2	['20(R)-Ginsenoside Rh2', '112246-15-8', '20(R)-Ginsenoside', 'CHEMBL1783835', '(R)Ginsenoside-Rh2', 'MFCD22200425', '(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'HY-N1401', 'BDBM50023450', 'AKOS027251124', 'BS-14423', 'PD119967', '1ST168304', 'CS-0016819', 'G0567', '20(R)-Ginsenoside Rh2Ginsenoside Rh2; (20R)Ginsenoside Rh2', '(2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5AR,7S,9AR,9BR,11R,11AR)-11-HYDROXY-1-[(2R)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-3A,3B,6,6,9A-PENTAMETHYL-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-7-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', '(20R)Ginsenoside Rh2', '(20R)-Ginsenoside Rh2', '20(R)-Ginsenoside Rh2', '20(R)-Ginsenoside Rh2', '112246-15-8']	622.444469	4.324800000000003	missing	mcebio	pluskal_mce_1D3_G24_id
WLJNZVDCPSBLRP-UHFFFAOYSA-N	WLJNZVDCPSBLRP	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	PAMOIC ACID	"['PAMOIC ACID', '130-85-8', 'Embonic acid', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)"", 'Pamosaeure', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-"", 'NSC30188', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid', 'MFCD00004079', 'NSC-30188', ""1,1'-Methylene-bis(2-hydroxy-3-naphthoic acid)"", '7RRQ8QZ38N', 'CHEMBL177880', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-"", 'DTXSID9048984', 'CHEBI:50186', ""2-Naphthoic acid, 4,4'-methylenebis(3-hydroxy-"", 'NCGC00013369-03', ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)"", ""4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)"", '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid', 'SMR000544945', ""2-Naphthoic acid,4'-methylenebis[3-hydroxy-"", 'C23H16O6', 'EINECS 204-998-0', 'NSC 30188', 'UNII-7RRQ8QZ38N', ""2-Naphthalenecarboxylic acid,4'-methylenebis[3-hydroxy-"", 'BRN 0901319', 'Embonicacid', 'Pamoic acid 98+% (HPLC)', ""4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylic acid)"", 'AI3-14604', ""4,4'-methylenedi(3-hydroxy-2-naphthoic acid)"", ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure"", 'JBR', 'Pamoic Acid,(S)', ""3,3'-Dihydroxy-4,4'-methylenedi(2-naphthoic acid)"", 'Embonic acid, 98%', ""1,1'-Dinaphthylmethan-2,2'-dihydroxy-3,3'-dicarbonsaeure"", 'Embonic acid, Pamoic acid', 'PAMOIC ACID [MI]', 'SCHEMBL5721', 'NCIStruc1_001097', 'NCIStruc2_001188', 'Oprea1_344667', '4-10-00-02362 (Beilstein Handbook Reference)', 'cid_25096', 'MLS004773913', 'MLS006011716', 'PAMOIC ACID [USP-RS]', 'PAMOIC ACID [WHO-DD]', 'GTPL2920', 'DTXCID9028910', 'BDBM38549', 'HMS3749I13', 'Pamoic acid, >=97.0% (T)', 'AMY13635', 'BCP17325', 'CS-B1767', 'NCI30188', 'NSC40132', 'Tox21_113446', 'AC8068', 'CCG-37117', 'NCGC00013369', 'NSC-40132', 'AKOS002347371', 'HY-W008613', 'KS-5172', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid', 'NCGC00013369-02', 'NCGC00096485-01', 'NCGC00096485-02', 'CAS-130-85-8', 'NCI60_002537', 'SY038966', 'FT-0631761', 'NS00005701', 'P0761', 'A806156', 'L019618', 'Q411413', 'W-108343', '4,4?-METHYLENEBIS(3-HYDROXY-2-NAPHTHOIC ACID)', ""2,2'-Dihydroxy-1,1'-dinaphthylmethane-3,3'-dicarboxylic acid"", 'Pamoic acid, United States Pharmacopeia (USP) Reference Standard', '4,4 inverted exclamation mark -Methylenebis(3-hydroxy-2-naphthoic Acid)', 'Pamoic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '108626-78-4', '4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]ethanol', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy]ethanol', '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol', 'STK793148', 'DB-014958', 'DS-005180', ""4,4'-methanediylbis(3-hydroxynaphthalene-2-carboxylic acid)"", '22204-24-6', 'Pyrantel (pamoate)', 'pyrantel pamoate', 'Pyrantel embonate', 'Antiminth', 'Combantrin', 'CP-10,423-16', 'Pyrantel (as pamoate)', 'Embovin', ""(E)-1,4,5,6-Tetrahydro-1-methyl-2-(2-(2-thienyl)vinyl)pyrimidine 4,4'-methylenebis(3-hydroxy-2-naphthoate) (1:1)"", 'NSC-355080', 'CHEBI:8655', 'CP 10423-16', '81BK194Z5M', 'NSC355080', ""(E)-1-methyl-2-(2-(thiophen-2-yl)vinyl)-1,4,5,6-tetrahydropyrimidine 4,4'-methylenebis(3-hydroxy-2-naphthoate)"", 'CP-10423-16', 'CP-10423-18', 'Cobantril', 'Sentry hc worm X', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid; 1-methyl-2-[(E)-2-(2-thienyl)vinyl]-5,6-dihydro-4H-pyrimidine', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine', 'Sentry hc worm X DS', 'EINECS 244-837-1', 'Vetscription sure shot 2X', 'NSC 355080', 'Pyirantelpamoate', 'UNII-81BK194Z5M', 'pyrantel pamoates', 'Pyranteli embonas', 'Antiminth (TN)', 'Pyrantel pamoate [USAN:USP:JAN]', 'Spectrum5_001373', 'Pyrantel pamoate, BioXtra', '(3-hydroxy-2-naphthoate)', 'SCHEMBL41025', 'PYRANTEL PAMOATE [MI]', 'SPECTRUM1500517', 'PYRANTEL PAMOATE [JAN]', 'Pyrantel pamoate (JP17/USP)', 'SCHEMBL7793068', 'PYRANTEL PAMOATE [USAN]', 'CHEMBL1599768', 'PYRANTEL PAMOATE [VANDF]', 'HMS500M16', 'Pyrantel Pamoate Sigmaultra,(S)', 'AMY3564', 'DTXSID40897057', 'PYRANTEL EMBONATE [MART.]', 'PYRANTEL PAMOATE [USP-RS]', 'HMS1920N06', 'HMS2090J21', 'HMS2092E07', 'Pharmakon1600-01500517', 'PYRANTEL EMBONATE [WHO-DD]', 'PYRANTEL EMBONATE [WHO-IP]', 'CCG-39242', 'MFCD00072037', 'NSC757303', 's2501', 'STL481883', 'PYRANTEL PAMOATE [GREEN BOOK]', 'AKOS015908224', 'CS-3869', 'NSC-757303', 'IDI1_000254', 'PYRANTEL EMBONATE [EP MONOGRAPH]', 'PYRANTEL PAMOATE [USP MONOGRAPH]', 'NCGC00094552-01', 'NCGC00094552-02', 'NCGC00094552-03', 'PYRANTELI EMBONAS [WHO-IP LATIN]', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic) acid, compound with (E)-1,4,5,6-tetrahydro-1-methyl-2-(2-(2-thienyl)vinyl)pyrimidine (1:1)"", 'AC-24204', 'AS-12185', 'BP166202', 'HY-12640', 'SBI-0051499.P003', 'C07389', 'D00486', 'F21340', 'A816013', 'SR-05000001708', 'Q3489331', 'SR-05000001708-1', 'Pyrantel pamoate, VETRANAL(TM), analytical standard', '(E)-1-methyl-2-(2-(thiophen-2-yl)vinyl)-1,4,5,6', 'Pyrantel embonate, European Pharmacopoeia (EP) Reference Standard', 'Pyrantel pamoate, United States Pharmacopeia (USP) Reference Standard', 'Pyrimidine,1,4,5,6-tetrahydro-1-methyl-2-[(1E)-2-(2-thienyl)ethenyl]-', ""(E)-1,5,6-Tetrahydro-1-methyl-2-[2-(2-thienyl)vinyl]pyrimidine 4,4'-methylenebis[3-hydroxy-2-naphthoate] (1:1)"", ""4,4'-methanediylbis(3-hydroxynaphthalene-2-carboxylic acid) - 1-methyl-2-[(E)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine (1:1)"", '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid,1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine', ""Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[2-(-2-thienyl)ethenyl-, (E)-, with 4,4'-methylenebis[3-hydroxy-2-naphthalenecarboxylic acid (1:1)"", 'PAMOIC ACID', 'Pyrantel (pamoate)', '22204-24-6']"	388.094688	2.3909000000000007	negative	mcebio	pluskal_mce_1D3_H1_id
FHCUMDQMBHQXKK-CDIODLITSA-N	FHCUMDQMBHQXKK	COCC1CC(c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc(C5CCC(C)N5C(=O)C(NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)C(NC(=O)OC)c2ccccc2)C1	COC[C@H]1C[C@@H](c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1	Velpatasvir	"['Velpatasvir', '1377049-84-7', 'GS-5816', 'GS5816', 'Velpatasvir(GS5816)', 'KCU0C7RS7Z', 'GS 5816', ""methyl ((R)-2-((2S,4S)-2-(5-(2-((2S,5S)-1-((methoxycarbonyl)-L-valyl)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl)carbamate"", 'UNII-KCU0C7RS7Z', 'Velpatasvir [USAN:INN]', ""Methyl [(2S)-1-[(2S,5S)-2-[9-[2-[(2S,4S)-1-[(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate"", ""methyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate"", 'Velpatasvir [INN]', 'VELPATASVIR [MI]', 'VELPATASVIR [JAN]', 'Velpatasvir; GS-5816', 'VELPATASVIR [USAN]', 'VELPATASVIR [WHO-DD]', 'Velpatasvir (JAN/USAN/INN)', 'SCHEMBL8756902', 'CHEMBL3545062', 'SCHEMBL19236068', 'GTPL11269', 'AMY4211', 'DTXSID70722565', 'VELPATASVIR [ORANGE BOOK]', 'CHEBI:133009', 'FHCUMDQMBHQXKK-CDIODLITSA-N', 'C49H54N8O8', 'Epclusa (sofosbuvir + velpatasvir)', 'VOSEVI COMPONENT VELPATASVIR', 'BCP13813', 'EPCLUSA COMPONENT VELPATASVIR', 'EX-A2320', 'BDBM50521720', 'MFCD28411371', 's3724', 'AKOS030525362', 'VELPATASVIR COMPONENT OF VOSEVI', 'CCG-270553', 'CS-5977', 'DB11613', 'VELPATASVIR COMPONENT OF EPCLUSA', 'NCGC00522503-01', 'NCGC00522503-02', 'AC-28744', 'AS-35237', 'HY-12530', 'FT-0700879', 'NS00073601', 'D10806', 'GS-5816;GS5816;GS 5816', 'Vosevi (sofosbuvir + velpatasvir + voxilaprevi)', 'A886410', 'EN300-21607042', 'Q25018296', 'Z3064248323', ""methyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-yl}-1,11-dihydro[2]benzopyrano[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate"", 'methyl N-[(1R)-2-[(2S,4S)-2-(4-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]henicosa-1,3(11),4(8),5,9,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', 'methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1,3,6,8,10,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', 'methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', 'methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.0?,?.01?,1?]henicosa-1,3,6,8,10,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', 'Methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxy', 'Methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', ""methyl{(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate"", 'Verpatasvir', ""Methyl ((2S)-1-((2S,5S)-2-(9-(2-((2S,4S)-1-((2R)-2-((methoxycarbonyl)amino)-2-phenylacetyl)-4-(methoxymethyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate"", 'J3.631.686A', 'Carbamic acid, N-[(1R)-2-[(2S,4S)-2-[5-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4,3:6,7]naphth[1,2-d]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)-1-pyrrolidinyl]-2-oxo-1-phenylethyl]-, methyl ester', 'Velpatasvir', 'Velpatasvir', '1377049-84-7']"	882.406461	5.4333700000000045	both	mcebio	pluskal_mce_1D3_H1_id
VRTWBAAJJOHBQU-KMWAZVGDSA-N	VRTWBAAJJOHBQU	COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc(C4C6CCC(C6)N4C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	Ledipasvir	['Ledipasvir', '1256388-51-8', 'GS-5885', 'GS5885', 'Ledipasvir acetonate', 'GS 5885', 'Ledipasvir [USAN]', 'CHEBI:85089', 'WHO 9796', '013TE6E4WV', 'Ledipasvir (USAN)', 'UNII-013TE6E4WV', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptan-5-yl)-3-methyl-1-oxobutan-2-yl)carbamate', 'methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-Difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'LEDIPASVIR ACETONATE [JAN]', 'Ledipasvir [USAN:INN]', 'C49H54F2N8O6', 'LEDIPASVIR [MI]', 'LEDIPASVIR [INN]', 'LEDIPASVIR [VANDF]', 'LEDIPASVIR [WHO-DD]', 'SCHEMBL2706494', 'CHEMBL2374220', 'LEDIPASVIR [ORANGE BOOK]', 'SCHEMBL15116943', 'GTPL11271', 'DTXSID90154829', 'EX-A411', 'VRTWBAAJJOHBQU-KMWAZVGDSA-N', 'Harvoni (ledipasvir + sofosbuvir)', 'HARVONI COMPONENT LEDIPASVIR', 'BDBM50505966', 'MFCD25976756', 'AKOS027323908', 'LEDIPASVIR COMPONENT OF HARVONI', 'CS-1653', 'DB09027', 'NCGC00378990-02', 'NCGC00378990-05', 'AC-28378', 'AS-56214', 'HY-15602', 'Methyl ((1S)-1-((1R,3S,4S)-3-(5-(9,9-difluoro-7-(2-((6S)-5-(N-(methoxycarbonyl)- l-valyl)-5-azaspiro(2.4)hept-6-yl)-1H-imidazol-4-yl)-9H-fluoren-2-yl)-1H-benzimidazol-2-yl)-2-azabicyclo(2.2.1)heptane-2-carbonyl)-2-methylpropyl)carbamate', 'D10442', 'EN300-37158594', 'Q15409409', 'Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-yl)-1H-benzimidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro(2.4)hept-5-yl)carbonyl)-2-methylpropyl)-, methyl ester', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2, AldrichCPR', 'methyl N-[(1S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-6-azaspiro[2.4]heptane-6-carbonyl]-2-methyl-propyl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbama', '(non-Isotopelabelled)Ledipasvir-13C2, d6', 'Methyl=[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[N-(methoxycarbonyl)-L-valyl]-2-azabicyclo[2.2.1]heptane-3-yl]-1H-benzoimidazole-6-yl]-9H-fluorene-2-yl]-1H-imidazole-2-yl]-5-azaspiro[2.4]heptane-5-yl]-3-methyl-1-oxobutane-2-yl]carbamate', 'Ledipasvir', 'Ledipasvir', '1256388-51-8']	888.413438	6.819980000000006	both	mcebio	pluskal_mce_1D3_H1_id
QIAFMBKCNZACKA-UHFFFAOYSA-N	QIAFMBKCNZACKA	O=C(O)CNC(=O)c1ccccc1	O=C(O)CNC(=O)c1ccccc1	Hippuric acid	['Hippuric acid', '495-69-2', '2-Benzamidoacetic acid', 'N-Benzoylglycine', 'Benzoylglycine', 'Glycine, N-benzoyl-', 'Benzamidoacetic acid', 'Benzoylaminoacetic acid', 'hippurate', 'Hippursaeure', 'Phenylcarbonylaminoacetic acid', 'Benzamidoessigsaeure', 'Benzoylaminoessigsaeure', 'N-Benzoyl-glycin', '(benzoylamino)acetic acid', 'Acetic acid, (benzoylamino)-', 'Acido ippurico', '2-(Phenylformamido)Acetic Acid', 'Bz-Gly-OH', 'Acido ippurico [Italian]', 'NSC 9982', '66407-11-2', 'EINECS 207-806-3', 'UNII-TE0865N2ET', 'MFCD00002692', 'BRN 1073987', 'HippuricAcid-13C6', 'TE0865N2ET', 'DTXSID9046073', 'CHEBI:18089', 'AI3-01062', 'HIPPURICUM ACIDUM', 'NSC-9982', 'CHEMBL461', 'DTXCID7026073', '4-09-00-00778 (Beilstein Handbook Reference)', 'NCGC00159486-02', '2-benzamidoacetate', 'Benzoylaminoethanoic acid', 'ACETIC ACID,BENZAMIDE   HIPPURIC ACID', 'N-BENZOYL(D5) GLYCINE', 'CAS-495-69-2', '2-benzamidoaceticacid', 'N-(phenylcarbonyl)glycine', 'Benzoylglycin', 'Hippuricacid', 'benzoyl glycine', 'hippuric-acid', 'Benzamidoacetate', 'Benzoylglycocoll', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY H (EP IMPURITY)', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY H [EP IMPURITY]', 'n-benzoyl-glycine', 'N-benzoyl glycine', 'Hippuric acid, Na', 'Bzo-Gly-OH', 'Hippuric Acid,(S)', '(benzoylamino)-Acetate', 'Hippuric acid, 98%', 'benzoylamino-acetic acid', '2-benzamidoethanoic acid', 'Phenylcarbonylaminoacetate', '(benzoylamino)-Acetic acid', 'bmse000408', 'Cambridge id 5116993', 'HIPPURIC ACID [MI]', 'SCHEMBL7486', 'TimTec1_002805', 'Oprea1_124422', 'Oprea1_492747', 'HIPPURIC ACID [INCI]', 'MLS001074359', 'BIDD:ER0490', 'HIPPURICUM ACIDUM [HPUS]', 'NSC9982', 'Hippuric acid, puriss., 99.0%', 'HMS1541P11', 'HMS2230I23', 'HMS3373I07', 'AMY39522', 'BCP25964', 'Benzenecarboxamide, N-carboxymethyl-', 'Tox21_111710', 'BDBM50009999', 's5618', 'AKOS000118897', 'Tox21_111710_1', 'BS-3968', 'CCG-266415', 'CS-W017278', 'HY-W016562', 'SDCCGMLS-0064636.P001', 's11321', 'NCGC00159486-03', 'NCGC00159486-04', 'NCGC00159486-06', 'SMR000112115', 'H0143', 'NS00013745', 'EN300-16768', 'C01586', 'AB00375781-06', 'Q412803', 'Q-201204', 'F2111-0036', '2-Benzamidoacetic acid;N-Benzoylglycine;Glycine, N-benzoyl-', '37C5E4E2-F7A0-451C-A041-5C9A71D92FA7', 'InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12', '2-(benzoylamino)acetic acid', 'ALBB-005966', 'BBL008217', 'STK011394', 'DB-051645', 'FT-0627072', 'FT-0660260', '5714-73-8', 'Methenamine (hippurate)', 'Methenamine hippurate', 'Hiprex', 'hexamine hippurate', 'Hexamethylenetetramine monohippurate', 'Hexamethylenetetramine hippurate', '1,3,5,7-tetraazaadamantane benzoylglycinate', 'Hippramine', 'Haiprex', 'Viapta', '2-benzamidoacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane', 'M329791L57', 'Hexamethylenetetramine monohippurate;Hexamethylenetetramine monohippurate', 'Methenamine hippurate [USAN]', 'R-657', 'EINECS 227-206-5', 'Hexamethylene tetramine hippurate', 'UNII-M329791L57', 'Hiprex (TN)', 'Urex (TN)', 'Methenamine hippurate [USAN:USP:INN:BAN]', 'SCHEMBL3029', 'CHEBI:6825', 'CHEMBL1201104', 'DTXSID10972603', 'Methenamine hippurate (JAN/USP)', 'METHENAMINE HIPPURATE [JAN]', 'HY-B1691', 'METHENAMINE HIPPURATE [VANDF]', 'MFCD00072147', 's9466', 'METHENAMINE HIPPURATE [MART.]', 'AKOS037645132', 'METHENAMINE HIPPURATE [USP-RS]', 'METHENAMINE HIPPURATE [WHO-DD]', 'N-Benzoylglycine, compound with 1,3,5,7-tetraazatricyclo(3.3.1.13,7)decane (1:1)', 'METHENAMINE HIPPURATE (200 MG)', 'AS-57463', 'METHENAMINE HIPPURATE [ORANGE BOOK]', 'METHENAMINE HIPPURATE [USP IMPURITY]', 'CS-0013675', 'FT-0671059', 'METHENAMINE HIPPURATE [USP MONOGRAPH]', 'D00855', 'D81437', 'Q27283414', '1,3,5,7-TETRAAZATRICYCLO[3.3.1.1(3),?]DECANE; 2-(PHENYLFORMAMIDO)ACETIC ACID', 'N-[Hydroxy(phenyl)methylidene]glycine--1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane (1/1)', 'Hexamine (hippurate)', 'Hippuric acid', 'Methenamine (hippurate)', '5714-73-8']	179.058243	0.4462899999999997	negative	mcebio	pluskal_mce_1D3_H1_id
ZIAOVIPSKUPPQW-UHFFFAOYSA-N	ZIAOVIPSKUPPQW	Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O	Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O	Doravirine	['Doravirine', '1338225-97-0', 'MK-1439', 'Pifeltro', 'MK1439', 'Doravirine (MK-1439)', '3-Chloro-5-((1-((4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile', '3-chloro-5-[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile', 'Mk-1439a', 'UNII-913P6LK81M', '913P6LK81M', 'MK 1439', '3-Chloro-5-({1-[(4-Methyl-5-Oxo-4,5-Dihydro-1h-1,2,4-Triazol-3-Yl)methyl]-2-Oxo-4-(Trifluoromethyl)-1,2-Dihydropyridin-3-Yl}oxy)benzonitrile', 'DTXSID30158386', 'DELSTRIGO COMPONENT DORAVIRINE', 'DORAVIRINE COMPONENT OF DELSTRIGO', 'Benzonitrile, 3-chloro-5-((1-((4,5-dihydro-4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl)-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)-', 'Doravirine [USAN]', 'Doravirine [USAN:INN]', 'doravirina', 'Doravirinum', 'C17H11ClF3N5O3', '4ncg', 'Pifeltro (TN)', '2KW', 'DORAVIRINE [MI]', 'DORAVIRINE [INN]', 'DORAVIRINE [JAN]', 'Doravirine; MK-1439', 'MK-1439(Doravirine)', 'DORAVIRINE [WHO-DD]', 'Doravirine (JAN/USAN/INN)', 'SCHEMBL2509885', 'CHEMBL2364608', 'DORAVIRINE [ORANGE BOOK]', 'DTXCID5080877', 'GTPL12679', 'J05AG06', 'AMY16781', 'BCP02296', 'EX-A1968', 'BDBM50508293', 'MFCD22417167', 's6492', 'AKOS030528603', 'CS-5924', 'DB12301', 'SB17104', 'NCGC00508866-01', 'AC-33637', 'HY-16767', 'MS-27504', 'NS00072965', 'D10624', 'F53303', 'A856128', 'EN300-20050128', 'Q6885419', '3-Chloro-5-((1-((4-methyl-5-oxo-4,5-dihydro-1H -1,2,4-triazol-3-yl)methyl)-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile', '3-Chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H -1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl) -1,2-dihydropyridin-3-yl}oxy)benzonitrile', '3-chloro-5-[[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile', 'DB-091410', 'Doravirine', 'Doravirine', '1338225-97-0']	425.050252	3.3654100000000016	positive	mcebio	pluskal_mce_1D3_H1_id
ODZBBRURCPAEIQ-PIXDULNESA-N	ODZBBRURCPAEIQ	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br	Brivudine	"['Brivudine', '69304-47-8', 'BVDU', ""(E)-5-(2-Bromovinyl)-2'-deoxyuridine"", 'Brivudin', 'Helpin', 'Zostex', 'Bromovinyldeoxyuridine', 'Brivudine [INN]', '5-BROMOVINYLDEOXYURIDINE', '(E)-5-(2-Bromovinyl)-deoxyuridine', 'RP101', 'RP-101', 'DTXSID0045755', 'Brivudine (INN)', 'MFCD00058585', 'NSC-633770', '5-((E)-2-bromovinyl)-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'NCGC00093656-01', '2M3055079H', '5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'C11H13BrN2O5', 'Brivudinum', 'Brivudina', 'Brivudinum [INN-Latin]', 'Brivudina [INN-Spanish]', 'BVD', 'CCRIS 2831', ""Uridine, 5-[(1E)-2-bromoethenyl]-2'-deoxy-"", 'NSC 633770', ""trans-5-(2-Bromovinyl)-2'-deoxyuridine"", 'Bridic', 'Brivox', 'Zerpex', 'BrVdUrd', 'NSC633770', 'UNII-2M3055079H', ""5-(E)-(2-bromovinyl)-2'-deoxyuridine"", ""Uridine, 5-(2-bromoethenyl)-2'-deoxy-, (E)-"", 'BV-dUrd', 'Zostex (TN)', 'BRIVUDINE [MI]', 'BRIVUDINE [MART.]', 'BRIVUDINE [WHO-DD]', ""Uridine, 5-(2-bromovinyl)-2'-deoxy-, (E)-"", 'Lopac0_000175', 'SCHEMBL99350', 'CHEMBL31634', 'SCHEMBL141408', '(E)-5-(2-Bromovinyl)-dUrd', 'DTXCID8025755', 'ODZBBRURCPAEIQ-PIXDULNESA-N', 'Tox21_111213', 'BDBM50366681', 's5009', 'UA-618', 'ZB0745', ""e-5-(2-bromovinyl)-2'-deoxyuridine"", 'AKOS015833980', 'CCG-204270', 'CS-6292', 'DB03312', 'LP00175', 'SDCCGSBI-0050163.P002', 'NCGC00093656-02', '5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', '5-[(E)-2-bromovinyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'AS-35234', 'BP-58637', 'HY-13578', ""5-[(E)-2-bromoethenyl]-2'-deoxyuridine"", 'CAS-69304-47-8', 'A-176', 'B3404', 'EU-0100175', 'NS00001237', 'B 9647', 'D07249', ""5-((E)-2-BROMOVINYL)-2'-DEOXYURIDINE"", 'EN300-7413261', 'Q904107', 'SR-01000075726', 'J-700153', 'SR-01000075726-1', 'Bromovinyldeoxyuridine; 5-[(E)-2-Bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', ""5-(2-bromovinyl)-2'-deoxyuridine"", '(E)-5-(2-Bromovinyl)-2-deoxyuridine', 'Bromovinyldeoxyuridine; BVDU', 'Brivudine', 'Brivudine', '69304-47-8']"	332.000784	1.28797	negative	mcebio	pluskal_mce_1D3_H1_id
SRZNHPXWXCNNDU-RHBCBLIFSA-N	SRZNHPXWXCNNDU	COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21	CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21	cefotetan	['cefotetan', '69712-56-7', 'Cefotetanum', 'Apacef', 'Cefotetanum [INN-Latin]', 'Apatef', 'ICI-156834', 'ICI 156,834', 'ICI 156834', '48SPP0PA9Q', 'MLS002153829', 'CHEBI:3499', 'DTXSID1022762', 'Ici-156,834', 'YM 09330', 'NSC-760045', '(6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR001233197', '(6R,7S)-7-(4-(carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid', '7beta-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid', 'Cefotetan Acid', 'C17H17N7O8S4', '(6R,7S)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'UNII-48SPP0PA9Q', 'Cefotetan [USAN:USP:INN:BAN]', 'NCGC00016914-01', 'EINECS 274-093-3', 'CAS-69712-56-7', 'ICI156834', 'BRN 1208088', 'CEFOTETAN [INN]', 'CEFOTETAN [JAN]', 'CEFOTETAN [MI]', 'CEFOTETAN [USAN]', 'Prestwick0_000473', 'Prestwick1_000473', 'Prestwick2_000473', 'Prestwick3_000473', 'CEFOTETAN [VANDF]', 'CEFOTETAN [MART.]', 'CEFOTETAN [WHO-DD]', 'SCHEMBL61376', 'BSPBio_000606', '(6R,7S)-7-(4-(Carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'cid_53025', 'SPBio_002545', 'Cefotetan (JP17/USP/INN)', 'BPBio1_000668', 'CHEMBL474579', 'DTXCID202762', 'CEFOTETAN [USP IMPURITY]', 'BDBM80643', 'GTPL10936', 'CEFOTETAN [USP MONOGRAPH]', 'SRZNHPXWXCNNDU-RHBCBLIFSA-N', 'HMS1569O08', 'HMS2096O08', 'HMS2234C15', 'HMS3713O08', 'AMY28799', 'BCP10745', 'HY-N6670', 'Tox21_110681', 'AKOS015896100', 'AC-2141', 'CCG-220473', 'DB01330', 'NSC 760045', 'NCGC00016914-06', 'NCGC00179507-01', '(6R,7S)-4-((2-Carboxy-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)carbamoyl)-1,3-dithietane-delta(sup 2,alpha)-malonamic acid', '(6R,7S)-7-[[[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid', '(6R,7S)-7-[[4-(1-AMINO-3-HYDROXY-1,3-DIOXOPROPAN-2-YLIDENE)1,3-DITHIETANE-2-CARBONYL]AMINO]-7-METHOXY-3-[(1-METHYLTETRAZOL-5-YL)SULFANYLMETHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl)carbonyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7alpha))-', 'AS-56133', 'AB00513847', 'C2936', 'CS-0092723', 'NS00011561', 'C06886', 'D00260', 'Cefotetan, Antibiotic for Culture Media Use Only', 'A836615', 'EN300-19766312', 'SR-01000842155', 'Q2602246', 'SR-01000842155-3', 'W-104601', '(6R,7S)-4-((2-CARBOXY-7-METHOXY-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-7-YL)CARBAMOYL)-1,3-DITHIETANE-.DELTA.(SUP 2,.ALPHA.)-MALONAMIC ACID', '(6R,7S)-7-(4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carboxamido)-7-methoxy-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-oxomethyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[[4-(2-amino-1-carboxy-2-keto-ethylidene)-1,3-dithietane-2-carbonyl]amino]-8-keto-7-methoxy-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[[4-[1-azanyl-3-oxidanyl-1,3-bis(oxidanylidene)propan-2-ylidene]-1,3-dithietan-2-yl]carbonylamino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-{4-[carbamoyl(carboxy)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'disodium 7-[[4-(2-amino-1-carboxylato-2-oxo-ethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'MFCD00864983', 'cefotetan', 'Cefotetan', '69712-56-7']	575.002145	-1.5055099999999977	both	mcebio	pluskal_mce_1D3_H1_id
ABJKWBDEJIDSJZ-UHFFFAOYSA-N	ABJKWBDEJIDSJZ	CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12	CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12	butenafine	"['butenafine', '101828-21-1', 'Butenafina', 'Butenafinum', 'Butenafine [INN]', 'Butenafina [INN-Spanish]', 'Butenafinum [INN-Latin]', 'N-(p-tert-Butylbenzyl)-N-methyl-1-naphthalenemethylamine', '1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine', 'Mentax-TC', 'Butenafine (INN)', 'UNII-91Y494NL0X', 'CHEBI:3238', 'DTXSID7040657', '91Y494NL0X', '4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine', 'DTXCID5020657', '1-Naphthalenemethanamine, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl-', '101828-21-1 (free base)', '(4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine', 'NCGC00159511-02', '(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine', 'Butenafinum (INN-Latin)', 'Butenafina (INN-Spanish)', '4-tert-Butylbenzyl(methyl)(1-naphthalenemethyl)amine;4-tert-Butylbenzyl(methyl)(1-naphthalenemethyl)amine', '1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine', 'CAS-101828-21-1', 'Butenafine [INN:BAN]', 'SR-05000001448', 'Spectrum_001553', 'BUTENAFINE [MI]', 'SpecPlus_000920', 'BUTENAFINE [VANDF]', 'CHEMBL990', 'BUTENAFINE [WHO-DD]', 'SCHEMBL65526', 'KBioSS_002033', 'BIDD:GT0236', 'DivK1c_007016', 'N-p-tert-Butylbenzyl-N-methyl-1-naphthalenemethylamine', 'KBio1_001960', 'KBio2_002033', 'KBio2_004601', 'KBio2_007169', 'D01AE23', 'HMS2089O04', 'Tox21 111729', 'Tox21_111729', 'BDBM50436713', 'DL-101', 's5944', 'AKOS015894905', 'N-[[4-(1,1-Dimethylethyl)phenyl]methyl]-N-methyl-1-naphthalenemethanamine', 'Tox21_111729_1', 'DB01091', 'NCGC00159511-03', 'NCGC00159511-04', 'AC-13296', 'AS-13357', 'HY-114518', 'CS-0063358', 'FT-0631018', 'NS00068556', 'C08067', 'D07596', 'AB00053744-02', 'AB00053744_03', 'A854882', 'EN300-22438020', 'Q850729', 'J-000500', 'SR-05000001448-1', 'SR-05000001448-2', ""N-methyl-N-(4'-t-butylbenzyl)-1-naphthylmethylamine"", '[(4-tert-butylphenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine', '[(4-tert-butylphenyl)methyl](methyl)[(naphthalen-1-yl)methyl]amine', 'N-(4-(tert-Butyl)benzyl)-N-methyl-1-(naphthalen-1-yl)methanamine', 'N-(4-tert-butylbenzyl)-N-methyl-1-(naphthalen-1-yl)methanamine', 'N-Methyl-N-(naphthalen-1-ylmethyl)-1-(4-tert-butylphenyl)methanamine', '1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine; Butenafin', '101827-46-7', 'Butenafine (Hydrochloride)', 'Butenafine hydrochloride', 'Butenafine HCL', 'Mentax', 'KP-363', 'Volley', 'N-(p-tert-Butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride', 'CHEBI:31325', 'R8XA2029ZI', 'DTXSID2048589', 'N-(4-(tert-butyl)benzyl)-N-methyl-1-(naphthalen-1-yl)methanamine hydrochloride', '1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine hydrochloride', '1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine;hydrochloride', 'N-(4-tert-butylbenzyl)-N-methyl-1-(naphthalen-1-yl)methanamine hydrochloride', '1-Naphthalenemethanamine, N-((4-(1,1-dimethylethyl)phenyl)methyl)-N-methyl-, hydrochloride', 'N-(4-t-Butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride;N-(4-t-Butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride', 'Butenafine hydrochloide', 'UNII-R8XA2029ZI', 'Butenafine hydrochloride [USAN]', '1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthalenylmethyl)methanamine hydrochloride', 'Butenafine hydrochloride [USAN:JAN]', 'Mentax (TN)', 'MFCD00917064', 'Volley (TN)', 'KP363 (Hydrochloride)', 'N-4-tert-Butylbenzyl-N-methyl-1-naphthalenemethylamine hydrochloride', 'SureCN1648813', 'MLS003899213', 'SCHEMBL262301', 'CHEMBL1200397', 'DTXCID2028515', 'KP363', 'BCP22699', 'Tox21_112918', 'BUTENAFINE HYDROCHLORIDE [MI]', 's3154', 'BUTENAFINE HYDROCHLORIDE [JAN]', 'AKOS015895328', 'AB07686', 'AC-2116', 'BCP9000464', 'Butenafine hydrochloride (JP17/USAN)', 'CCG-220604', 'CS-1124', 'KS-1035', 'SB83656', 'BUTENAFINE HYDROCHLORIDE [MART.]', 'BUTENAFINE HYDROCHLORIDE [VANDF]', 'N-((4-(1,1-Dimethylethyl)phenyl)methyl)-N-methyl-1-naphthalenemethanamine hydrochloride', 'BUTENAFINE HYDROCHLORIDE [WHO-DD]', '1-Naphthalenemethanamine, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl-, hydrochloride (1:1)', 'HY-17396', 'SMR002204106', 'Butenafine hydrochloride, >=98% (HPLC)', 'CAS-101827-46-7', 'FT-0631017', 'FT-0699734', 'SW199070-2', 'BUTENAFINE HYDROCHLORIDE [ORANGE BOOK]', 'D01093', 'A800463', 'A800464', 'EN300-18568433', 'J-000499', 'Q27114276', '4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine hydrochloride', 'N-(4-tert-butylbenzyl)-N-methyl-1-naphthylmethylamine hydrochloride', 'N-4-t-butylbenzyl-N-methyl-1-naphthalenemethylamine hydrochloride', '(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanaminium chloride', '[(4-tert-butylphenyl)methyl](methyl)[(naphthalen-1-yl)methyl]amine hydrochloride', '1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine,hydrochloride', 'butenafine', 'Butenafine (Hydrochloride)', '101827-46-7']"	317.21435	5.1767500000000055	positive	mcebio	pluskal_mce_1D3_H1_id
DIIBXMIIOQXTHW-UHFFFAOYSA-N	DIIBXMIIOQXTHW	COc1c(OC)c(OC)cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)c1	COc1c(OC)c(OC)cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)c1	Pirozadil	['Pirozadil', '54110-25-7', 'Pemix', 'Pirozadil [INN]', '[6-[(3,4,5-trimethoxybenzoyl)oxymethyl]pyridin-2-yl]methyl 3,4,5-trimethoxybenzoate', '54978VNA4T', 'Pirozadilum', 'Pirozadilum [INN-Latin]', 'EINECS 258-978-1', 'BRN 1521700', 'UNII-54978VNA4T', 'Pemix;Pirozadilum', '2,6-Pyridinedimethanol bis(3,4,5-trimethoxybenzoate)', '2,6-Pyridinediylbis(methylene) 3,4,5-trimethoxybenzoate', '2,6-Pyridinediyldimethylene bis(3,4,5-trimethoxybenzoate)', 'PIROZADIL [MI]', 'Benzoic acid, 3,4,5-trimethoxy-, 2,6-pyridinediylbis(methylene) ester', 'PIROZADIL [MART.]', 'PIROZADIL [WHO-DD]', 'SCHEMBL310159', 'CHEMBL2106888', '2,6-Pyridinediyldimethylene-bis(3,4,5-trimethoxybenzoate)', 'DTXSID70202458', 'CHEBI:135818', 'BCP30377', 'EX-A3227', 'AKOS037515639', '722D', 'MS-29762', 'HY-100144', 'CS-0018132', 'NS00032959', 'F79833', 'Q27261197', 'Z2681891397', 'Pyridine-2,6-diylbis(methylene) bis(3,4,5-trimethoxybenzoate)', 'Pirozadil', 'Pirozadil', '54110-25-7']	527.179146	0.8539000000000012	positive	mcebio	pluskal_mce_1D3_H1_id
AFZFFLVORLEPPO-UVYJNCLZSA-N	AFZFFLVORLEPPO	CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1	cefditoren pivoxil	['cefditoren pivoxil', 'Spectracef', '117467-28-4', 'Meiact', 'CDTR-PI', 'Cefditoren pivaloyloxymethyl ester', 'Cefditorin', 'Cefditoren PI voxil', 'Cefditoren (pivoxil)', 'Cefditoren Pivoxil [JAN]', 'ME1207', 'CCRIS 7768', 'ME-1207', 'CEFDITORIN PIVOXIL', 'UNII-78THA212DH', '78THA212DH', 'Cefditoren Pivoxil HCl', 'CHEBI:560555', 'NSC-759098', 'DTXSID2048743', 'ME 1207', 'NSC 759098', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-((1Z)-2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-,2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-(3(Z),6-alpha,7-beta-(Z)))-', 'cefditoren-pivoxil', 'CEFDITOREN PIVOXIL (MART.)', 'CEFDITOREN PIVOXIL [MART.]', '(+)-(6R,7R)-7-(2-(2-AMINO-4-THIAZOLYL)GLYOXYLAMIDO)-3-((Z)-2-(4-METHYL-5-THIAZOLYL)VINYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE PIVALOYLOXY METHYL ESTER, 7(SUP 2)-(Z)-(O-METHYLOXIME)', '[(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '[(2,2-dimethylpropanoyl)oxy]methyl 7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid', '1448435-17-3', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7(((2Z)-(2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-((1Z)-2-(4-METHYL-5-THIAZOLYL)ETHENYL)-8-OXO-, (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER, (6R,7R)-', 'pivaloyloxymethyl (+)-(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Spectracef (TN)', 'NCGC00095175-01', '((2,2-dimethylpropanoyl)oxy)methyl (6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-((Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '((2,2-dimethylpropanoyl)oxy)methyl 7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-((Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl)-3,4-didehydrocepham-4-carboxylic acid', '(pivaloyloxy)methyl (6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((Z)-2-(4-methylthiazol-5-yl)vinyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'pivaloyloxymethyl (+)-(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-((Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'Meiact (TN)', 'MFCD00933166', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-(3(Z),6alpha,7beta(Z)))-', '7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-(2-(4-methylthiazol-5-yl)ethenyl)cephem-4-carboxylic acid pivaloyloxymethyl ester', 'SCHEMBL182876', 'CHEMBL454446', 'Cefditoren pivoxil [USAN:JAN]', 'DTXCID5028669', 'CEFDITOREN PIVOXIL [USAN]', 'Cefditoren pivoxil (JP17/USAN)', 'CEFDITOREN PIVOXIL [VANDF]', 'CEFDITOREN PIVOXIL [WHO-DD]', 'Tox21_113197', 'HY-17452A', 's1768', 'AKOS025311444', 'CCG-270254', 'CS-1949', 'CEFDITOREN PIVOXIL [ORANGE BOOK]', 'NCGC00095175-08', 'AS-12951', 'C2856', 'CAS-117467-28-4', 'CEFDITOREN PIVALOYLOXYMETHYL ESTER [MI]', 'D01628', 'AB01274730-01', 'AB01274730_02', 'BRD-K72167406-001-03-9', '(6R,7R)-(pivaloyloxy)methyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((Z)-2-(4-methylthiazol-5-yl)vinyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '2,2-Dimethylpropanoyloxymethyl  (6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetylamino)-3-((1Z)-2-(4-methylthiazol-5-yl)ethenyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-((1Z)-2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-,(2,2-dimethyl-1-oxopropoxy)methyl Ester,(6R,7R)-', 'Cefditoren pivoxyl; Cefditoren pivaloyloxymethyl ester; ME 1207', 'cefditoren pivoxil', 'Cefditoren (Pivoxil)', '117467-28-4']	620.11816	1.753379999999999	both	mcebio	pluskal_mce_1D3_H1_id
KDVFRMMRZOCFLS-UHFFFAOYSA-N	KDVFRMMRZOCFLS	CCCC(=O)C(=O)O	CCCC(=O)C(=O)O	2-Oxopentanoic acid	"['2-Oxopentanoic acid', '2-Oxovaleric acid', '1821-02-9', '2-Ketopentanoic acid', 'alpha-Ketovaleric acid', 'Pentanoic acid, 2-oxo-', '2-Ketovaleric Acid', '2-keto valeric acid', '2-Oxo-n-valeric acid', '2-oxo-pentanoic acid', '2-Oxovalerate', '2-Keto-n-valeric acid', '2-oxo-Valeric acid', 'alpha-Oxopentanoic acid', '.alpha.-Keto-n-valeric acid', 'DTXSID3021647', 'CHEBI:33033', '01I0OE93A7', 'MFCD00066435', '2-ketopentanoate', 'a-Ketovaleric acid', 'Pentanoic acid, oxo-', 'alpha-Keto-n-valeric acid', 'a-Oxopentanoate', 'UNII-01I0OE93A7', 'a-Oxovaleric acid', '2-oxo-Pentanoate', 'alpha-Oxopentanoate', '69O', 'a-Oxopentanoic acid', 'EINECS 217-340-2', 'a-keto-Valeric acid', 'alpha-Oxovaleric acid', 'a-Oxo-n-valeric acid', '2-Oxopentanoic acid #', 'alpha-keto-Valeric acid', 'Valeric acid, 2-oxo-', 'alpha-Oxo-n-valeric acid', '?-OXOPENTANOIC ACID', ""2-OXOPENTANOIC'ACID"", 'SCHEMBL24359', 'DTXCID301647', 'CHEMBL1162544', 'AMY6081', 'Tox21_200532', 'LMFA01060004', 'AKOS006222788', '2-Oxovaleric acid, >=98.0% (T)', 'NCGC00248680-01', 'NCGC00258086-01', 'LS-13052', 'PD102018', 'SY052445', 'CAS-1821-02-9', 'HY-113098', 'CS-0059565', 'K0015', 'NS00021778', 'C06255', 'T71973', 'J-011655', 'Q4734905', '81A83193-25AB-43C8-AE12-CF7739DB0AE5', 'InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8', '2-OXO VALERIC ACID', '2-Oxopentanoic acid', '2-Oxovaleric acid', '1821-02-9']"	116.047344	0.4402	missing	mcebio	pluskal_mce_1D3_H2_id
AVWWVJUMXRXPNF-UHFFFAOYSA-N	AVWWVJUMXRXPNF	C[N+](C)(CCOc1ccccc1)Cc1ccccc1	C[N+](C)(CCOc1ccccc1)Cc1ccccc1	BEPHENIUM	['BEPHENIUM', '7181-73-9', 'Benzyldimethyl(2-phenoxyethyl)ammonium', 'benzyl-dimethyl-(2-phenoxyethyl)azanium', 'Ammonium, benzyldimethyl(2-phenoxyethyl)-', 'Benzenemethanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-', 'PXO9B4983I', 'Bephenum', 'HSDB 3207', 'EINECS 230-546-7', 'BRN 4143098', 'UNII-PXO9B4983I', 'N,N-Dimethyl-N-(2-phenoxyethyl)-benzenemethanaminium', 'BEPHENIUM [HSDB]', 'bephenium-hydroxynaphthoate', 'Oprea1_022605', 'SCHEMBL44590', 'CHEMBL1788404', 'DTXSID3022661', 'AVWWVJUMXRXPNF-UHFFFAOYSA-N', 'CHEBI:135055', 'CS-3868', 'DB13462', 'HY-12639', 'SBI-0206911.P001', 'AB00514746', 'NS00037288', 'AB00514746_03', 'AB00514746_04', 'N,N-dimethyl-N-(phenylmethyl)-2-(phenyloxy)ethanaminium', '3818-50-6', 'Bephenium (hydroxynaphthoate)', 'BEPHENIUM HYDROXYNAPHTHOATE', 'Naphthammonum', 'Alcopar', 'bephenium embonate', 'Debefenium', 'Naphtamone', 'Alcopara', 'Befeniol', 'Frantin', 'Lecibis', 'Naftamon', 'Naphtamon', 'Befen', 'Bephenii hydroxynaphthoas', 'Fedal-uncin', 'Bephene oxinaphtoate', 'Bephenamine hydroxynaphthoate', 'Bephenium 3-hydroxy-2-naphthoate', '47RU9546DX', 'NSC-759245', 'N-benzyl-N,N-dimethyl-2-phenoxyethanaminium 3-hydroxy-2-naphthoate', 'Benzyldimethyl(2-phenoxyethyl)ammonium 3-hydroxy-2-naphthoate (1:1)', 'Benzenemethanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, salt with 3-hydroxy-2-naphthalenecarboxylic acid (1:1)', 'Naphthammon', 'Befenium', 'Hydorxynaphtoate de bephenium', 'Hidroxinaftoato de befenio', 'UNII-47RU9546DX', 'BEPHENIUMHYDROXYNAPHTHOATE', 'benzyl-dimethyl-(2-phenoxyethyl)azanium;3-hydroxynaphthalene-2-carboxylate', 'EINECS 223-306-8', 'Bephenii hydroxynaphthoas [INN-Latin]', 'Hidroxinaftoato de befenio [INN-Spanish]', 'Bephenium hydroxynaphthoate [USP:INN:BAN]', 'Hydorxynaphtoate de bephenium [INN-French]', 'SCHEMBL466996', 'CHEMBL1673148', 'DTXSID8022662', 'HMS2093D12', 'HMS2097L14', 'HMS3714L14', 'HY-12639A', 'AKOS026749857', 'CCG-213548', 'CS-3886', 'NSC 759245', 'BEPHENIUM HYDROXYNAPHTHOATE [MI]', 'BEPHENIUM HYDROXYNAPHTHOATE [INN]', 'BS-49247', 'BEPHENIUM HYDROXYNAPHTHOATE [MART.]', 'BEPHENIUM HYDROXYNAPHTHOATE [WHO-DD]', 'BEPHENIUM HYDROXYNAPHTHOATE [WHO-IP]', 'FT-0712569', 'SW199402-2', 'Bephenium hydroxynaphthoate, analytical standard', 'E78468', 'BEPHENII HYDROXYNAPHTHOAS [WHO-IP LATIN]', 'Benzenemethanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-,', 'Benzyldimethyl(2-phenoxyethyl)ammonium-3-hydroxy-2-naphthoate', 'benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate', 'Bephenium hydroxynaphthoate, United States Pharmacopeia (USP) Reference Standard', 'N,N-dimethyl-N-(phenylmethyl)-2-(phenyloxy)ethanaminium 3-hydroxynaphthalene-2-carboxylate', 'BEPHENIUM', 'Bephenium (hydroxynaphthoate)', '3818-50-6']	256.169591	2.824880000000001	positive	mcebio	pluskal_mce_1D3_H2_id
OPQNCARIZFLNLF-JBHFWYGFSA-N	OPQNCARIZFLNLF	COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2	COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	Ansamitocin P-3	"['Ansamitocin P-3', 'Ansamitocin P3', '66584-72-3', 'Ansamitomicin P-3', 'Maytansinol isobutyrate', 'Antibiotic C 15003P3', ""2'-De(acetylmethylamino)-2'-methylmaytansine"", 'Antibiotic C15003P3', '7SUK7876BG', 'CHEBI:29515', 'Ansamitocin P 3', 'C15003P3', '[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate', ""Maytansine, 2'-de(acetylmethylamino)-2'-methyl-"", 'Ansamitosin P3', 'ansamitocin-p-3', 'Ansamitosin P 3', 'Ansamitosin P-3', 'NSC-292222', 'maytansinol-isobutyrate', 'NSC 292222', 'C 15003P3', 'UNII-7SUK7876BG', 'Ansamitocin P-3 (>85%)', 'CHEMBL507305', 'SCHEMBL15706083', 'EX-A492', 'OPQNCARIZFLNLF-JBHFWYGFSA-N', 'LMPK04000039', 's2447', 'CS-1568', 'AC-35339', 'HY-15739', 'Q27110111', '(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,14).0(3,5)]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate', 'Antibiotic C 15003P3; Maytansinol isobutyrate', 'Ansamitocin P-3', 'Ansamitocin P-3', '66584-72-3']"	634.265709	3.425870000000001	both	mcebio	pluskal_mce_1D3_H2_id
WTDWVLJJJOTABN-UHFFFAOYSA-N	WTDWVLJJJOTABN	CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12	CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12	Nesbuvir	['Nesbuvir', '691852-58-1', 'HCV-796', 'HCV 796', 'HCV796', 'Nesbuvir (USAN)', 'Nesbuvir [USAN]', 'EYK815W3Z8', '5-Cyclopropyl-2-(4-fluorophenyl)-6-((2-hydroxyethyl)(methylsulfonyl)amino)-N-methyl-1-benzofuran-3-carboxamide', '5-Cyclopropyl-2-(4-Fluorophenyl)-6-[(2-Hydroxyethyl)(Methylsulfonyl)amino]-N-Methyl-1-Benzofuran-3-Carboxamide', '5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-3-benzofurancarboxamide', '3-Benzofurancarboxamide, 5-cyclopropyl-2-(4-fluorophenyl)-6-((2-hydroxyethyl)(methylsulfonyl)amino)-N-methyl-', '5-Cyclopropyl-2-(4-fluoro-phenyl)-6-[(2-hydroxy-ethyl)-methanesulfonyl-amino]-benzofuran-3-carboxylic acid methylamide', '5-cyclopropyl-2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide', '79Z', 'Nesbuvir [USAN:INN]', 'UNII-EYK815W3Z8', '3fqk', '3fql', 'NESBUVIR [INN]', 'Nesbuvir;  HCV-796', 'SCHEMBL2513096', 'CHEMBL1092581', 'DTXSID90219225', 'WTDWVLJJJOTABN-UHFFFAOYSA-N', 'BCP14777', 'EX-A2110', 'BDBM50454876', 'CS-0689', 'DB07238', 'NCGC00346463-01', 'NCGC00346463-02', 'AC-35937', 'HY-14775', 'MS-28062', 'FT-0750799', 'NS00071911', 'D08951', 'F84824', 'A922914', 'Q27096463', '5-cyclopropyl-2-(4-fluorophenyl)-6-(N-(2-hydroxyethyl)methylsulfonamido)-N-methylbenzofuran-3-carboxamide', '5-cyclopropyl-2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-benzofuran-3-carboxamide', '5-cyclopropyl-2-(4-fluorophenyl)-6-[N-(2-hydroxyethyl)methanesulfonamido]-N-methyl-1-benzofuran-3-carboxamide', 'HCV 796;HCV-796;HCV796', 'DA-33585', 'N-[2-(4-Fluorophenyl)-3-(methylcarbamoyl)-5-cyclopropylbenzofuran-6-yl]-N-(2-hydroxyethyl)methanesulfonamide', 'Nesbuvir', 'Nesbuvir', '691852-58-1']	446.131171	1.93573	both	mcebio	pluskal_mce_1D3_H2_id
OLVCFLKTBJRLHI-AXAPSJFSSA-N	OLVCFLKTBJRLHI	Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1	Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	cefamandole	"['cefamandole', 'Cefadole', '34444-01-4', 'CEPHAMANDOLE', 'Cefamandol', 'Cephadole', 'Cefamandolum', 'L-Cefamandole', 'Compound 83405', 'CHEBI:3480', '(6R,7R)-7-(R)-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid', '5CKP8C2LLI', '(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'COMPOUND-83405', '(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'J01DC03', 'Kefdole', '7-D-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid', 'Kefamandol', 'Mancef', '(6R,7R)-7-((R)-2-hydroxy-2-phenylacetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '30034-03-8', 'UNII-5CKP8C2LLI', 'Cefamandol [INN-Spanish]', 'Cefamandole (USAN/INN)', 'Cefamandolum [INN-Latin]', 'free form', 'Cefamandole [USAN:INN:BAN]', '(6R,7R)-7-(R)-Mandelamido-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((hydroxyphenylacetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7beta(R*)))-', 'EINECS 252-030-0', 'BRN 0598510', 'CEFAMANDOLE [MI]', 'Prestwick0_000747', 'Prestwick1_000747', 'Prestwick2_000747', 'Prestwick3_000747', 'CEFAMANDOLE [INN]', 'CEFAMANDOLE [USAN]', 'Epitope ID:141490', 'CEFAMANDOLE [VANDF]', 'CEFAMANDOLE [MART.]', 'CHEMBL1146', 'SCHEMBL37287', 'BSPBio_000734', 'CEFAMANDOLE [WHO-DD]', 'SPBio_002673', 'BPBio1_000808', 'DTXSID7022750', 'GTPL12210', 'OLVCFLKTBJRLHI-AXAPSJFSSA-N', 'HY-B1128', 'BDBM50350468', 'AKOS025401365', 'AC-1294', 'CS-4724', 'DB01326', '(6R,7R)-7-[[(2R)-2-hydroxy-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid', 'NS00002796', 'C06879', 'D02344', 'Cefamandole, Antibiotic for Culture Media Use Only', 'EN300-19734690', 'Q2601530', 'W-106736', 'BRD-K27130738-236-03-4', '(6R,7R)-7-((R)-2-hydroxy-2-phenylacetamido)-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((HYDROXYPHENYLACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, (6R-(6.ALPHA.,7.BETA.(R*)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, 6R,7R)-', ""free form'"", 'Cefamandole (sodium)', 'CEFAMANDOLE SODIUM', 'CEFAMANDOLE SODIUM SALT', 'Sodium cefamandole', 'Cefamandole sodium [JAN]', 'IY6234ODVR', 'MLS000069575', 'DTXSID2045579', 'CHEBI:34614', 'cephamandole sodium', 'NSC-758169', 'SMR000058843', 'Cefamandole sodium (JAN)', 'Monosodium (6R,7R)-7-(R)-mandelamido-3-(((1-methyl-1-H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'UNII-IY6234ODVR', 'Cefamandole sodium [USP:JAN]', 'Prestwick_23', 'NCGC00017101-01', 'Monosodium (6R,7R)-7-(R)-mandelamido-3-[[(1-methyl-1-H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'EINECS 250-009-0', 'Kefdole (TN)', 'CAS-30034-03-8', 'Opera_ID_59', 'cephamandole sodium salt', 'sodium;(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CEFAMANDOLESODIUMSALT', 'CHEMBL1360024', 'DTXCID0025579', 'HY-B1128A', 'HMS1570E16', 'HMS2097E16', 'HMS2235I03', 'CEFAMANDOLE SODIUM [MART.]', 'CEFAMANDOLE SODIUM [WHO-DD]', 'Tox21_110777', 'AKOS015967200', 'AKOS024288585', 'CS-5991', 'NSC 758169', 'Sodium (6R-(6alpha,7beta(R*)))-7-((hydroxyphenylacetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'C-2463', 'D02191', 'Q27116182', 'Cefamandole sodium salt, Antibiotic for Culture Media Use Only', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((HYDROXYPHENYLACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, (6R-(6A,7B(R*)))-, MONOSODIUM SALT', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((hydroxyphenylacetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7beta(R*)))-, monosodium salt', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, monosodium salt, D-', '7beta-(D-mandel-amido)-3-(1-methyl-1H-tetrazol-5-yl)thiomethyl-3-cephem-4-carboxylic acid sodium salt', '7beta-(D-mandelamido)-3-(1-methyl-1H-tetrazol-5-yl)thiomethyl-3-cephem-4-carboxylic acid sodium salt', 'sodium (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium 7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate', 'cefamandole', 'Cefamandole (sodium)', '30034-03-8']"	462.07801	-0.3883199999999989	missing	mcebio	pluskal_mce_1D3_H2_id
KEJCWVGMRLCZQQ-YJBYXUATSA-N	KEJCWVGMRLCZQQ	CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1	cefuroxime axetil	['cefuroxime axetil', 'Elobact', 'Zinat', 'Cefuroxime 1-acetoxyethyl ester', 'Ceftin', 'Cepazine', 'Cetoxil', 'Cefurax', 'Oraxim', 'Zinnat', 'Bioracef', '64544-07-6', 'CXM-AX', 'Cethixim', 'Coliofossim', 'Furoxime', 'Celocid', 'Kalcef', 'Medoxm', 'Nivador', 'Novador', 'Novocef', 'Zoref', 'CCI 15641', 'CCI-15641', 'Curocef', 'Sharox-500', 'DRG-0157', 'SN 407', 'Cefuroxime (as axetil)', 'UNII-Z49QDT0J8Z', 'Z49QDT0J8Z', 'BRN 6854419', 'CHEBI:3516', 'HSDB 8150', 'NSC-758677', 'NSC 758677', 'Cefuroxime axetil [USAN:USP:BAN:JAN]', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, 1-(acetyloxy)ethyl ester, (6R,7R)-', 'CEFUROXIME AXETIL (MART.)', 'CEFUROXIME AXETIL [MART.]', 'CEFUROXIME AXETIL (USP-RS)', 'CEFUROXIME AXETIL [USP-RS]', 'CEFUROXIME AXETIL (EP MONOGRAPH)', 'CEFUROXIME AXETIL [EP MONOGRAPH]', 'Cefuroxime axetil (USAN:USP:BAN:JAN)', 'CEFUROXIME AXETIL (USP MONOGRAPH)', 'CEFUROXIME AXETIL [USP MONOGRAPH]', 'DTXSID0022775', 'Cefuroximaxetil', 'Maxitil', 'Ceftin (TN)', '(E)-Cefuroxime Axetil', '(RS)-1-Hydroxyethyl (6R,7R)-7-(2-(2-furyl)glyoxylamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, 7(sup 2)-(Z)-(O-methyloxime), 1-acetate 3-carbamate', 'SCHEMBL721709', 'DTXCID702775', 'CEFUROXIME AXETIL [JAN]', 'CEFUROXIME AXETIL [USAN]', 'CHEMBL1095930', 'CEFUROXIME AXETIL [VANDF]', 'HMS3715J04', 'CEFUROXIME AXETIL [WHO-DD]', 'HY-B1325', 'BDBM50248197', 'Cefuroxime axetil (JP17/USP/INN)', 'MFCD00864991', 's4813', 'SN-407', 'Cefuroxime Axetil for Oral Suspension', 'AKOS015896220', 'CCG-221241', 'CEFUROXIME AXETIL [ORANGE BOOK]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-((2-furanyl(methoxyimino)acetyl)amino)-8-oxo-, 1-(acetyloxy)ethyl ester, (6R-(6alpha,7beta(Z)))-', 'CEFUROXIME 1-ACETOXYETHYL ESTER [MI]', 'CS-0013084', 'C08107', 'D00914', 'A830563', 'A834806', 'Q27293978', 'Cefuroxime Axetil, European Pharmacopoeia (EP) Reference Standard', 'Cefuroxime Axetil, United States Pharmacopeia (USP) Reference Standard', '(1RS)-1-Acetoxyethyl (6R,7R)-3-carbamoyloxymethyl-7-((Z)-2-furan-2-yl-2-(methoxyimino)acetylamino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefuroxime', '(RS)-1-Hydroxyethyl (6R,7R)-7-(2-(2-furyl)glyoxylamido)-3- (hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylate, 7(sup 2)-(Z)-(O-methyloxime), 1-acetate 3- carbamate', '[6R-[6alpha,7beta(Z)]]-3-[[(Aminocarbonyl)oxy]methyl]-7-[[2-furanyl(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 1-(acetyloxy)ethyl ester', '1-acetoxyethyl (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;Cefuroxime axetil', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3- (((aminocarbonyl)oxy)methyl)-7-((2- furanyl(methoxyimino)acetyl)amino)-8-oxo-, 1- (acetyloxy)ethyl ester, (6R-(6alpha,7beta(Z)))-', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-(((AMINOCARBONYL)OXY)METHYL)-7-((2-FURANYL(METHOXYIMINO)ACETYL)AMINO)-8-OXO-, 1-(ACETYLOXY)ETHYL ESTER, (6R-(6.ALPHA.,7.BETA.(Z)))-', 'anti-Cefloxime axetil', 'cefuroxime axetil', 'Cefuroxime axetil', '64544-07-6']	510.105664	-0.2230099999999983	negative	mcebio	pluskal_mce_1D3_H2_id
WREGKURFCTUGRC-POYBYMJQSA-N	WREGKURFCTUGRC	Nc1nc(=O)n(C2CCC(CO)O2)cc1	Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1	zalcitabine	"['zalcitabine', 'Dideoxycytidine', '7481-89-2', ""2',3'-DIDEOXYCYTIDINE"", 'ddCyd', 'HIVID', ""Cytidine, 2',3'-dideoxy-"", 'ddC', '4-Amino-1-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Zalcitibine', 'NSC 606170', 'Ro 24-2027/000', 'Ro-24-2027/000', 'NSC-606170', 'CHEMBL853', '6L3XT8CB3I', '4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one', 'DTXSID0023747', 'CHEBI:10101', 'MFCD00012188', 'NCGC00090705-08', 'Ro-242027000', 'Ro-24-2027000', '4-AMINO-1-[(2R,5S)-5-(HYDROXYMETHYL)OXOLAN-2-YL]-1,2-DIHYDROPYRIMIDIN-2-ONE', '2,3-dideoxycytidine', 'DTXCID703747', 'NSC606170', '4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'SMR000058253', 'CCRIS 692', 'Hivid(TM)', 'Hivid (TN)', 'HSDB 7156', 'Interferon AD + ddC', 'ddC & GM-CSF', 'ddC & sCD4', 'PC-SOD & ddC', 'DDC (DDC)', 'UNII-6L3XT8CB3I', 'BRN 0654956', 'Zalcitabine (JAN/USP/INN)', 'DS-4152 & ddC', '1-(2,3-Dideoxy-beta-D-ribofuranosyl)cytosine', 'ddC & NP (from PHCA or HSA)', 'SRI-7707', 'Zalcitabine [USAN:USP:INN:BAN]', ""2',3'-Dideoxycytidine;ddC;Dideoxycytidine"", 'CAS-7481-89-2', 'Zalcitabine- Bio-X', 'KS-1130', 'ddC & IFN.alpha.', '.beta.-D-DDC', 'dideoxycytidine (DDC)', 'ZALCITABINE [MI]', '4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Prestwick0_001037', 'Prestwick1_001037', 'Prestwick2_001037', 'Prestwick3_001037', 'ddC & Interferon.alpha.', 'ZALCITABINE [INN]', 'ZALCITABINE [JAN]', ""2', 3'-dideoxycytidine"", 'ZALCITABINE [HSDB]', 'ZALCITABINE [IARC]', 'ZALCITABINE [USAN]', 'bmse000712', 'UPCMLD-DP115', 'D 5782', 'ZALCITABINE [VANDF]', 'SCHEMBL3598', 'TimTec1_004969', 'ZALCITABINE [MART.]', 'Lopac0_000360', 'BSPBio_001253', 'ZALCITABINE [USP-RS]', 'ZALCITABINE [WHO-DD]', ""3'-Azido-3'-deoxythymidine/2',3'-Dideoxycytidine"", '5-25-14-00313 (Beilstein Handbook Reference)', 'MLS000069636', 'MLS000759540', 'MLS001055363', 'MLS001424210', 'MLS006011951', 'SPBio_003104', 'BPBio1_001378', 'GTPL4828', 'UPCMLD-DP115:001', ""2',3'-Dideoxycytidine & sCD4(soluble recombinant protein)"", 'Zalcitabine (dideoxycytidine,ddc)', 'ZALCITABINE [ORANGE BOOK]', 'HMS1548B19', 'HMS1571O15', 'HMS2051H18', 'HMS2090C12', 'HMS2098O15', 'HMS2236N08', 'HMS3261G21', 'HMS3715O15', 'Pharmakon1600-01502360', 'ZALCITABINE [USP IMPURITY]', "".beta.-D-2',3'-Dideoxycytidine"", ""Zalcitabine, 2'3'-Dideoxycytidine"", 'BCP13878', 'Tox21_113491', 'Tox21_201655', 'Tox21_303169', 'Tox21_500360', 'AC-824', 'BDBM50145605', ""Lecithinized superoxide dismutase & .beta.-D-2',3'-Dideoxycytidine"", 'NSC759655', 's1719', 'AKOS015854844', 'AKOS015894505', 'Tox21_113491_1', 'CCG-101050', 'CS-1110', 'DB00943', 'LP00360', 'NC00300', 'NSC-759655', 'SDCCGSBI-0050348.P002', 'SRI-7707-13', 'SRI-7707-14', 'SRI-7707_15', 'SRI-7707_17', 'NCGC00090705-01', 'NCGC00090705-02', 'NCGC00090705-03', 'NCGC00090705-05', 'NCGC00090705-06', 'NCGC00090705-07', 'NCGC00090705-09', 'NCGC00090705-10', 'NCGC00090705-11', 'NCGC00090705-13', 'NCGC00090705-15', 'NCGC00090705-24', 'NCGC00090705-25', 'NCGC00179242-01', 'NCGC00257202-01', 'NCGC00259204-01', 'NCGC00261045-01', 'BD164564', 'BP-58631', 'HY-17392', ""ddC;Dideoxycytidine;2',3'-Dideoxycytidine"", ""2',3'-Dideoxycytidine & Interferon.alpha."", ""2',3'-Dideoxycytidine, >=98% (HPLC)"", 'D3581', 'EU-0100360', 'NS00005543', 'SW197364-4', ""2',3'-Dideoxycytidine, >=99.0% (HPLC)"", 'C07207', 'C76390', 'D00412', 'EN300-120633', ""Cytidine, 2',3'-dideoxy- & Interferon.alpha."", 'A838234', 'SR-01000075822', 'SR-01000736919', 'ZALCITABINE (DIDEOXYCYTIDINE,DDC) [VANDF]', 'J-700276', 'Q-201941', 'Q2344582', 'SR-01000075822-1', 'SR-01000736919-5', ""Cytidine, 2',3'-dideoxy- & Colony-stimulating factor"", 'Ro-242027000/Ro-24-2027-000', 'Z1550648753', 'Zalcitabine, United States Pharmacopeia (USP) Reference Standard', '4-Amino-1-(5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one', "".beta.-D-2',3'-Dideoxycytidine & Granulocyte-macrophage colony-stimulating factor"", 'DB-019728', ""2',3'-Dideoxycytidine; ddC; Dideoxycytidine"", 'zalcitabine', 'Zalcitabine', '7481-89-2']"	211.095691	0.0146799999999998	positive	mcebio	pluskal_mce_1D3_H2_id
BFDBKMOZYNOTPK-UHFFFAOYSA-N	BFDBKMOZYNOTPK	CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	Vonoprazan	['Vonoprazan', '881681-00-1', 'TAK-438 free base', 'Vonoprazan [INN]', 'Vonoprazan free base', 'TAK-438 (free base)', 'UNII-1R5L3J156G', 'Vonoprazan [USAN]', '1R5L3J156G', '1-(5-(2-Fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine', '881681-00-1 (free base)', '1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine', 'DTXSID20236869', '1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine', '1H-pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-', '1-[5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1h-pyrrol-3-yl]-n-methylmethanamine', '1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine', 'vonoprazanum', 'Voquezna&reg', 'VONOPRAZAN [MI]', 'Vonoprazan (USAN/INN)', 'Vonoprazan [USAN:INN]', 'VONOPRAZAN [WHO-DD]', 'SCHEMBL194487', 'CHEMBL2079130', 'GTPL11549', 'A02BC08', 'DTXCID00159360', 'Vonoprazan; TAK-438 free base', 'CHEBI:136048', 'BDBM394392', 'GLXC-25655', 'BCP13240', 'EX-A4002', 'WHO 9535', 'US10308605, Example 166', 'AKOS030632802', 'CS-5555', 'DB11739', 'SB16719', 'compound 13e [PMID: 22512618]', 'NCGC00386236-02', 'NCGC00386236-05', 'TAK-438;TAK 438;TAK438', 'AC-36443', 'DS-19419', 'HY-100007', 'NS00072113', 'D11784', 'G60973', 'EN300-7360476', 'Q27887191', '(5-(2-FLUOROPHENYL)-1-(PYRIDIN-3-YLSULFONYL)-1H-PYRROL-3-YL)-N-METHYLMETHANAMINE', '{[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine', '5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine', 'HKT', 'takecab', 'Vocinti', '4-(Methylaminomethyl)-2-(2-fluorophenyl)-1H-pyrrole-1-yl(3-pyridyl) sulfone', '881681-01-2', 'Vonoprazan (Fumarate)', 'TAK-438', 'Vonoprazan Fumarate', '1260141-27-2', 'Vonoprazan fumurate', '1-(5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine fumarate', 'TAK 438', 'TAK-438 monofumarate', 'Vonoprazan monofumarate', 'Vonoprazan Fumarate (TAK-438)', '4QW3X4AMLB', 'TAK438', '(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine', '1H-pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-, (2E)-2-butenedioate (1:1)', '2098974-13-9', '1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine xfumarate', '1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanaminexfumarate', '1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-, 2-butenedioate (1:1)', 'MFCD18633280', 'Vonoprazan monofumurate', '1-[5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamine fumarate', 'Takecab (TN)', 'Vonoprazan fumarate [USAN]', 'SCHEMBL194394', 'SCHEMBL194396', 'CHEMBL2064032', 'VONOPRAZAN FUMARATE [MI]', 'Vonoprazan fumarate (JAN/USAN)', 'EX-A097', 'VONOPRAZAN FUMARATE [JAN]', 'BCP05635', 'BCP13238', 'EX-A4001', 's8016', 'VONOPRAZAN FUMARATE [WHO-DD]', 'AKOS027251052', 'CCG-269350', '1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine monofumarate', '5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine (2E)-2-butenedioate', 'AC-29287', 'AC-29309', 'DS-12234', 'LS-14849', 'CS-0164592', 'SW220126-1', 'D10466', 'A854789', 'A900258', 'EN300-21682776', 'J-524312', 'Q25104163', 'TAK438 Fumarate;TAK-438 Fumarate;TAK 438 Fumarate;1260141-27-2', '(2E)-but-2-enedioic acid; {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine', '1-(5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine fumarate? (Vonoprazan Impurity pound(c)', '5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine 2-butenedioate', 'Vonoprazan', 'Vonoprazan (Fumarate)', '881681-01-2']	345.094726	2.10286	positive	mcebio	pluskal_mce_1D3_H2_id
LECZXZOBEZITCL-UHFFFAOYSA-N	LECZXZOBEZITCL	Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1	Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1	Revaprazan	['Revaprazan', '199463-33-7', 'Revaprazan [INN]', 'N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-amine', 'YH-1885 FREE BASE', '199463-33-7 (free base)', 'SB-641257', '5P184180P5', 'N-(4-FLUOROPHENYL)-4,5-DIMETHYL-6-[(1S)-1-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL]PYRIMIDIN-2-AMINE', 'UNII-5P184180P5', 'REVAPRAZAN [MI]', 'SB 641257', 'REVAPRAZAN [MART.]', 'N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine', 'REVAPRAZAN [WHO-DD]', 'SCHEMBL2194461', 'CHEMBL1618279', 'GTPL12007', 'DTXSID10870216', 'CHEBI:135529', 'LECZXZOBEZITCL-UHFFFAOYSA-N', 'EX-A5099', 'AKOS040744651', 'NCGC00408843-01', '4-(3,4-dihydro-1-methyl-2(1h)-isoquinolinyl)-n-(4-fluorophenyl)-5,6-dimethyl-2-pyrimidinamine', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine', 'HY-121851', 'CS-0083547', 'NS00133763', 'Q16801000', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl- 1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydro-isoquinolin-2-yl) pyrimidine', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-pyrimidine', 'N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)-2-pyrimidinamine', 'N-(4-FLUOROPHENYL)-5,6-DIMETHYL-4-((1RS)-1-METHYL-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PYRIMIDIN-2-AMINE', 'N-(4-FLUOROPHENYL)-5,6-DIMETHYL-4-(1-METHYL-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PYRIMIDIN-2-AMINE, (+/-)-', '178307-42-1', 'Revaprazan (hydrochloride)', 'Revaprazan Hydrochloride', 'Revaprazan HCl', 'Revanex', 'YH1885', 'YH-1885', 'Revaprazan Hydrochloride [USAN]', '2-Pyrimidinamine, 4-(3,4-dihydro-1-methyl-2(1H)-isoquinolinyl)-N-(4-fluorophenyl)-5,6-dimethyl-, monohydrochloride', 'SB-641257A', '4DQ6T10R64', '2-Pyrimidinamine, 4-(3,4-dihydro-1-methyl-2(1H)-isoquinolinyl)-N-(4-fluorophenyl)-5,6-dimethyl-, hydrochloride (1:1)', '178307-42-1 (HCl)', '5,6-Dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride', 'Revaprazan hydrochloride (USAN)', 'SB 641257A', 'YH 1885', 'UNII-4DQ6T10R64', 'N-(4-Fluorophenyl)-5,6-dimethyl-4-((1RS)-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-amine monohydrochloride', 'N-(4-Fluorophenyl)-5,6-dimethyl-4-[(1RS)-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl]pyrimidin-2-amine monohydrochloride', 'RevaprazanHydrochloride', 'Revaprazan hydrochloride- Bio-X', 'CHEMBL1257753', 'DTXSID30939071', 'SB-641257 HYDROCHLORIDE', 'ACT04904', 'BCP09645', 'HY-N7067', 'REVAPRAZAN HYDROCHLORIDE [MI]', 's5058', 'AM84626', 'AT19932', 'CCG-268641', 'REVAPRAZAN HYDROCHLORIDE [MART.]', 'REVAPRAZAN HYDROCHLORIDE [WHO-DD]', '4-(3,4-Dihydro-1-methyl-2(1H)-isoquinolinyl)-N-(4-fluorophenyl)-5,6-dimethyl-2-pyrimidinamine Hydrochloride', 'AC-31737', 'BR164337', 'MS-26753', 'CS-0009632', 'FT-0674394', 'D05722', 'A881403', 'J-524220', 'Q27259461', '(+/-)-N-(4-FLUOROPHENYL)-5,6-DIMETHYL-4-(1-METHYL-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PYRIMIDIN-2-AMINE MONOHYDROCHLORIDE', '5,6-dimethyl -2-(4-fluorophenyamino)-4-(1-methyl -1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride', '5,6-dimethyl -2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroiso-quinolin-2-yl)pyrimidine hydrochloride', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-pyrimidine hydrochloride', 'N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride', 'N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-amine hydrochloride', 'N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-amine--hydrogen chloride (1/1)', 'N-(4-FLUOROPHENYL)-5,6-DIMETHYL-4-(1-METHYL-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PYRIMIDIN-2-AMINE MONOHYDROCHLORIDE, (+/-)-', 'Revaprazan', 'Revaprazan (hydrochloride)', '178307-42-1']	362.190675	3.7391700000000014	positive	mcebio	pluskal_mce_1D3_H2_id
UWTRKIJAGTTXNM-UHFFFAOYSA-N	UWTRKIJAGTTXNM	Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1	Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1	1245319-54-3	['1245319-54-3', 'PI4KIII beta inhibitor 3', '4-(5-Amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)-N-(p-tolyl)piperazine-1-carboxamide', '4-(5-amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)-N-p-tolylpiperazine-1-carboxamide', 'PI4KIIIbeta Inhibitor 3', 'CHEMBL4206816', '4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methylphenyl)piperazine-1-carboxamide', '1-Piperazinecarboxamide, 4-[5-amino-2-(3-pyridinyl)thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-methylphenyl)-', 'UWTRKIJAGTTXNM-UHFFFAOYSA-N', '4-[5-AMINO-2-(PYRIDIN-3-YL)-[1,3]THIAZOLO[5,4-D]PYRIMIDIN-7-YL]-N-(4-METHYLPHENYL)PIPERAZINE-1-CARBOXAMIDE', 'SCHEMBL655275', 'DTXSID70677344', 'VZB31954', 'BDBM50457854', 'AKOS016005178', 'CS-1460', 'NCGC00379092-01', 'HY-15679', 'MS-28071', 'DB-294766', 'F84952', 'A890497', '4-(5-amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)-N-p -tolylpiperazine-1-carboxamide', '4-(5-Amino-2-pyridin-3-yl-thiazolo[5,4-d]pyrimidin-7-yl)-piperazine-1-carboxylic acid p-tolylamide', '4-[5-Amino-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-methylphenyl)piperazine-1-carboxamide', '1245319-54-3', 'PI4KIII beta inhibitor 3', '1245319-54-3']	446.163728	1.3880399999999995	both	mcebio	pluskal_mce_1D3_H2_id
FVNJBPMQWSIGJK-UHFFFAOYSA-N	FVNJBPMQWSIGJK	COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1	COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1	Bay 41-4109 racemate	['Bay 41-4109 racemate', '298708-79-9', 'Bay 41-4109 (racemate)', 'methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate', '4-(2-Chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-5-pyrimidinecarboxylicAcidMethylEster', 'BAY41-4109 Racemic', 'Bay41-4109racemate', 'bay41-4109 racemate', 'Bay?41-4109?racemate', 'BAY41-4109  Racemic', 'SCHEMBL4465050', 'Bay 41-4109 (racemate)?', 'BCP20052', 'YLA70879', 'AKOS032946704', 'BAL41-4109', 'CS-6225', 'HY-100029A', 'BS-16904', 'C74532', '(+/-)-BAY 41-4109', 'A912004', 'BAY-41-4109; BAY41-4109; BAY 41-4109; BAY-414109; BAY414109; BAY 414109', 'methyl 4-(2-chloro-4-fluoro-phenyl)-2-(3,5-difluoro-2-pyridyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate', 'methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-3,4-dihydropyrimidine-5-carboxylate', 'Bay 41-4109 racemate', 'Bay 41-4109 (racemate)', '298708-79-9']	395.064839	3.580980000000002	both	mcebio	pluskal_mce_1D3_H3_id
VTLCNEGVSVJLDN-MLGOLLRUSA-N	VTLCNEGVSVJLDN	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1	Cefazedone	['Cefazedone', '56187-47-4', 'Refosporen', 'Refosporene', 'Cefazedona', 'Cefazedonum', '(6R,7R)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefazedone (INN)', 'EMD-30087', '7Y86X0D799', '(6R,7R)-7-(2-(3,5-Dichloro-4-oxo-1(4H)-pyridyl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)-oct-2-ene-2-carboxylic acid', 'CEFAZEDONE [INN]', 'Cefazedone [INN:BAN]', 'Cefazedonum [INN-Latin]', 'Cefazedona [INN-Spanish]', '(6R,7R)-7-(2-(3,5-Dichloro-4-oxopyridin-1(4H)-yl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Refosporin sodium salt', 'Cefazedone, sodium salt', 'BRN 1097746', 'Cefazedon', 'Cefazedone acid', 'UNII-7Y86X0D799', 'Refosporen;Cefazedonum', 'NSC304118', 'CEFAZEDONE [MI]', 'Cefazedone (*sodium salt*)', 'CEFAZEDONE [WHO-DD]', 'Refosporin (*sodium salt*)', 'SCHEMBL49523', 'CHEMBL2107636', 'GTPL12203', 'DTXSID50204733', 'CHEBI:131731', 's4874', 'AKOS040759302', 'CCG-269995', 'DB13778', '(6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R-trans)7-(((3,5-Dichloro-4-oxo-1(4H)-pyridinyl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oxy-2-ene-2-carbox ylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-', 'AS-75724', 'HY-121144', 'CS-0079538', 'D07237', 'D95160', 'A936727', 'Q5057222', '(6R,7R)-7-(2-(3,5-Dichloro-4-oxopyridin-1(4H)-yl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R,7R)-7-[2-(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((2-(3,5-DICHLORO-4-OXO-1(4H)-PYRIDINYL)ACETYL)AMINO)-3-(((5-METHYL-1,3,4-THIADIAZOL-2-YL)THIO)METHYL)-8-OXO-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, monosodium salt, (6R-trans)-', '7-{[3,5-dichloro-4-oxopyridin-1(4H)-yl]acetamido}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid', 'Cefazedone', 'Cefazedone', '56187-47-4']	546.961237	2.583090000000001	positive	mcebio	pluskal_mce_1D3_H3_id
QDGZDCVAUDNJFG-FXQIFTODSA-N	QDGZDCVAUDNJFG	C=C1C(CO)C(O)CC1n1cnc2c1[nH]c(N)nc2=O	C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O	209216-23-9	['209216-23-9', 'Entecavir (monohydrate)', 'Entecavir hydrate', 'entecavir monohydrate', 'Entecavir hydrate (JAN)', '9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)guanine monohydrate', '5968Y6H45M', 'BMS-200475-01', 'Entecavir [USAN:INN]', 'ENTECAVIR HYDRATE [JAN]', 'Baraclude (TN)', '2-amino-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-3H-purin-6(9H)-one hydrate', '2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one--water (1/1)', '2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate', '2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one;hydrate', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)- monohydrate', 'SQ 34,676', 'MFCD09754448', '9-[(1S,3R,4S)-4-Hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]guanine monohydrate', 'Entecavir (USP)', 'ENTECAVIR [USAN]', 'ENTECAVIR [VANDF]', 'ENTECAVIR [MART.]', 'Entecavir hydrate,Baraclude', 'SCHEMBL28647', 'ENTECAVIR [EMA EPAR]', 'ENTECAVIR [ORANGE BOOK]', 'UNII-5968Y6H45M', 'CHEBI:59902', 'ENTECAVIR [USP MONOGRAPH]', 'ENTECAVIR MONOHYDRATE [MI]', 'ACT04746', 'HY-13623A', 'AKOS015895046', 'AKOS037748843', 'ENTECAVIR MONOHYDRATE [USP-RS]', 'ENTECAVIR MONOHYDRATE [WHO-DD]', 'AM90299', 'CS-1783', 'DS-0549', '2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one monohydrate', 'AS-15414', 'BMS 200475-01', 'ENTECAVIR MONOHYDRATE [EP MONOGRAPH]', 'SW220132-1', 'D04008', 'Q-101311', 'Q27126952', '2-amino-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-purin-6-one hydrate', '2-Amino-9-[(1S,3R,4S)-4-hydroxy-3-hydroxymethyl- 2-methylenecyclopentyl]-1,9-dihydro-6H-purin-6-one monohydrate', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-, monohydrate', 'BMS200475 (monohydrate); SQ34676 (monohydrate)', '209216-23-9', 'Entecavir (monohydrate)', '209216-23-9']	277.117489	-0.7369400000000006	both	mcebio	pluskal_mce_1D3_H3_id
SWLMUYACZKCSHZ-UHFFFAOYSA-N	SWLMUYACZKCSHZ	Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	Butoconazole	['Butoconazole', '64872-76-0', 'Butaconazole', 'Butoconazolum', 'Butoconazol', 'Gynofort', 'Butoconazol [INN-Spanish]', 'Butoconazolum [INN-Latin]', 'RS 35887-10-3', 'NSC-758658', 'Butoconazole (INN)', 'CHEBI:3240', 'UNII-0Q771797PH', '0Q771797PH', 'NSC 758658', '(+-)-1-((4-(p-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)imidazole', 'BUTOCONAZOLE [INN]', '1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-', 'Butoconazol (INN-Spanish)', 'Butoconazolum (INN-Latin)', '1H-Imidazole, 1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-, (+-)-', 'Butoconazole [INN:BAN]', 'MLS002153798', '1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole', '1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole', '1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole', '(+-)-1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole', '(+/-)-1-(4-(P-CHLOROPHENYL)-2-((2,6-DICHLOROPHENYL)THIO)BUTYL)IMIDAZOLE', '1H-Imidazole, 1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-, (+/-)-', 'Gynofort (TN)', '67085-13-6', 'SMR001233176', '1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)sulfanyl)butyl)-1H-imidazole', '1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole', '(+-)-1-(4-(4-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole', '1-(4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl)-1H-imidazole', '1-(4-(4-Chlorophenyl)-2-(2,6-dichlorophenylthio)-n-butyl)-1H-imidazole', 'Prestwick0_000408', 'Prestwick1_000408', 'Prestwick2_000408', 'Prestwick3_000408', 'BUTOCONAZOLE [MI]', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanyl-butyl]imidazole', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole', 'BUTOCONAZOLE [VANDF]', 'CHEMBL1295', 'SCHEMBL44237', 'BSPBio_000336', 'cid_47471', 'MLS006010743', 'BUTOCONAZOLE [WHO-DD]', 'SPBio_002275', 'BPBio1_000370', '1-[(2S)-4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanyl-butyl]imidazole', 'DTXSID2048537', 'BDBM79206', 'HY-B0293A', 'G01AF15', 'HMS3264E14', 'Pharmakon1600-01504140', 'AMY32540', 'BUTOCONAZOLE, Butoconazole Nitrate', 'NSC758658', 's5359', 'AKOS015900067', 'CCG-213264', 'DB00639', 'NCGC00179596-01', 'NCGC00179596-04', 'AC-15961', 'SMR001550002', 'DB-054743', 'AB00513831', 'CS-0013455', 'NS00010194', 'C08065', 'D07598', 'AB00513831-07', 'AB00513831_08', 'AB00513831_09', 'Butoconazole, VETRANAL(TM), analytical standard', 'A834909', 'EN300-18563887', 'Q2928948', 'BRD-A16665823-001-01-2', 'BRD-A16665823-008-03-3', '1-(4-(4-chlorophenyl)-2-(2,6-dichlorophenylthio)butyl)-1H-imidazole', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imid-azole', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenylthio)-n-butyl]-imidazole', '(.+/-.)-1-[4-(p-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]imidazole', '1-(4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl)-1H-imidazole #', '1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, (1)-', 'Gynazole-1', '1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole', 'FT-0630751', '1-[2-[(2,6-Dichlorophenyl)thio]-4-(4-chlorophenyl)butyl]-1H-imidazole', '64872-77-1', 'Butoconazole (nitrate)', 'BUTOCONAZOLE NITRATE', 'Femstat', 'Gynomyk', 'RS-35887', 'Gynazole', 'RS 35887', 'Butaconazole nitrate', 'RS-35887-00-10-3', 'CHEBI:3241', 'DTXSID6045452', '1-(4-(4-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole nitrate', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid', 'Mycelex-3', '(+-)-1-(4-(4-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole mononitrate', '(+-)-1-(4-(p-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)imidazole mononitrate', 'Exelgyn', '4805237NP5', 'Femstat One', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole nitrate', '1-{4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl}-1H-imidazole nitrate', 'DTXCID4025452', '1-(4-(4-chlorophenyl)-2-(2,6-dichlorophenylthio)butyl)-1H-imidazole nitrate', 'Butoconazole nitrate [USAN]', 'CAS-64872-77-1', 'MFCD00058159', 'Butoconazole nitrate [USAN:USP]', 'UNII-4805237NP5', 'Femstat (TN)', 'Gynazole-1 (TN)', 'nitrato de butoconazol', 'NCGC00016812-01', 'Butoconazole nitrate (USP)', 'SCHEMBL41394', 'CHEMBL1200398', 'AMY8930', 'BUTOCONAZOLE NITRATE [MI]', 'HMS1569A18', 'HMS2096A18', 'HMS2234A19', 'HMS3370O18', 'HMS3655A16', 'HMS3713A18', 'ACT06285', 'ALBB-028967', 'BCP02595', 'HY-B0293', 'BUTOCONAZOLE NITRATE [VANDF]', 'Tox21_110624', 'AC-199', 'BUTOCONAZOLE NITRATE [MART.]', 's1833', 'BUTOCONAZOLE NITRATE [USP-RS]', 'BUTOCONAZOLE NITRATE [WHO-DD]', 'AKOS015855542', 'AKOS015964937', 'Tox21_110624_1', 'Butoconazole nitrate, >=90% (HPLC)', 'CCG-220408', '1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, nitrate (1:1)', 'NCGC00179596-03', '1H-Imidazole, 1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-, (+-)-, mononitrate', '1H-Imidazole, 1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-, mononitrate, (+-)-', 'AS-14137', 'BUTOCONAZOLE NITRATE [ORANGE BOOK]', 'BUTOCONAZOLE NITRATE [USP MONOGRAPH]', 'B4801', 'FT-0653569', 'SW197153-3', 'C08066', 'D00880', 'SR-01000841222', 'SR-01000841222-2', 'Q27105999', '1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]imidazole Nitrate', 'Butoconazole nitrate, United States Pharmacopeia (USP) Reference Standard', '1-(4-(4-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazolenitrate', '1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole Nitrate;RS-35887', '1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate', 'Butoconazole Nitrate, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-1-(4-(P-CHLOROPHENYL)-2-((2,6-DICHLOROPHENYL)THIO)BUTYL)IMIDAZOLE MONONITRATE', '1H-IMIDAZOLE, 1-(4-(4-CHLOROPHENYL)-2-((2,6-DICHLOROPHENYL)THIO)BUTYL)-, MONONITRATE, (+/-)-', 'Butoconazole', 'Butoconazole (nitrate)', '64872-77-1']	410.017803	6.474280000000004	positive	mcebio	pluskal_mce_1D3_H3_id
JGSARLDLIJGVTE-MBNYWOFBSA-N	JGSARLDLIJGVTE	CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	penicillin g	['penicillin g', 'Benzylpenicillin', '61-33-6', 'Benzyl penicillin', 'Benzylpenicillinic acid', 'Free penicillin II', 'Pencillin G', 'Benzylpenicillin G', 'Dropcillin', 'Free penicillin G', 'Gelacillin', 'Liquacillin', 'Pharmacillin', 'Pradupen', 'Cilopen', 'Bencilpenicilina', 'Specilline G', 'Benzylpenicillinum', 'Cilloral', 'Cosmopen', 'Pfizerpen', 'Benzylpenicilline', 'Free benzylpenicillin', 'Benzopenicillin', 'bensylpenicillin', '(5R,6R)-Benzylpenicillin', '6-(2-Phenylacetamido)penicillanic acid', 'Penicillin, (phenylmethyl)-', 'benzyl benicillin', 'Galofak', 'Compocillin G', 'Penicillin-G potassium', 'CHEBI:18208', 'HSDB 3166', 'Benzylpenicillinum [Latin]', 'Penicillinic acid, (phenylmethyl)-', 'Phenylacetamidopenicillanic acid', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'EINECS 200-506-3', 'UNII-Q42T66VG0C', 'NSC 193396', 'BRN 0044740', 'Q42T66VG0C', '(Phenylmethyl)penicillin', 'Benzyl-6-aminopenicillinic acid', 'Penicillinic acid, benzyl-', 'NSC-193396', 'DTXSID5046934', 'Ursopen', 'J01CE01', '4-27-00-05861 (Beilstein Handbook Reference)', '(Phenylmethyl)penicillinic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)- (2S-(2alpha,5alpha,6beta))-', 'Benzylpenicillin (INN)', 'Benzylpenicillinum (Latin)', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-', 'BENZYLPENICILLIN [INN]', 'BENZYLPENICILLIN (MART.)', 'BENZYLPENICILLIN [MART.]', 'Cillora', 'PenicillinG', 'Bencilpenicilina [Spanish]', 'Benzylpenicilline [French]', 'Benzylpenicillin [INN:BAN]', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2alpha,5alpha,6beta)]-', 'SMR000538912', 'PHENOXYMETHYLPENICILLIN IMPURITY A (EP IMPURITY)', 'PHENOXYMETHYLPENICILLIN IMPURITY A [EP IMPURITY]', 'NSC193396', 'Penicillin,(S)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-', 'PENICILLIN-G', 'NSC131815', 'Spectrum_000933', 'CHEMBL29', 'Prestwick0_001078', 'Prestwick1_001078', 'Prestwick2_001078', 'Prestwick3_001078', 'Spectrum2_000518', 'Spectrum3_000542', 'Spectrum4_000471', 'Spectrum5_001108', 'Epitope ID:114070', 'PENICILLIN G [MI]', 'SCHEMBL3783', 'PENICILLIN G [HSDB]', 'BSPBio_001096', 'BSPBio_002183', 'KBioGR_000942', 'KBioSS_001413', 'PENICILLIN G [VANDF]', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-(2alpha,5alpha,6beta))-', 'MLS000766897', 'MLS001032123', 'MLS001173382', 'DivK1c_000316', 'SPBio_000475', 'SPBio_002998', 'BPBio1_001206', 'GTPL4796', 'DTXCID3026934', 'KBio1_000316', 'KBio2_001413', 'KBio2_003981', 'KBio2_006549', 'KBio3_001683', 'BENZYLPENICILLIN [WHO-DD]', 'NINDS_000316', 'GLXC-25718', 'HMS2875L09', '(2S,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', 'HY-N7139', 'BDBM50022787', 'Phenylacetyl-6-aminopenicillanic acid', 'AKOS005203091', 'DB01053', 'IDI1_000316', 'NCGC00159348-02', 'NCGC00159348-03', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6- (2-phenylacetamido)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-', 'SBI-0051476.P003', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-', 'Bicillin (*Benzathine Salt, Tetrahydrate*)', 'CS-0013727', 'NS00068016', 'C05551', 'D02336', '(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]', 'A833169', 'EN300-19631164', 'Q258450', 'W-109262', 'Benzylpenicillin 1000 microg/mL in Acetonitrile:Water', 'BRD-K55191674-236-03-7', 'BRD-K55191674-237-02-7', 'BRD-K55191674-237-12-6', 'Benzylpenicillin, Antibiotic for Culture Media Use Only', '2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid', 'PHENOXYMETHYLPENICILLIN POTASSIUM IMPURITY A [EP IMPURITY]', 'PHENOXYMETHYLPENICILLIN (BENZATHINE) TETRAHYDRATE IMPURITY A [EP IMPURITY]', '(+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-[(PHENYLACETYL)AMINO]-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid anion (Penicillin G)', '3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-', '4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-, (2S,5R,6R)-', '6130-64-9', 'Penicillin G Procaine', 'Procaine penicillin', 'Duracillin A.S.', 'Procaine penicillin G monohydrate', 'Penicillin 100', 'Penicillin G procaine hydrate', 'Benzylpenicillin procaine monohydrate', 'Crysticillin a.s.', 'Penicillin G procaine [USP]', '17R794ESYN', 'Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono((2S,5R,6R)-3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate), monohydrate', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid compound with 2-(diethylamino)ethyl p-aminobenzoate (1:1) monohydrate', 'Crysticillin', 'Despacilina', 'Distaquaine', 'Ledercillin', 'Millicillin', 'Parencillin', 'Premocillin', 'Prostabillin', 'Afsillin', 'Aquacilina', 'Aquacillin', 'Aquasuspen', 'Avloprocil', 'Cilicaine', 'Duracillin', 'Kabipenin', 'Mylipen', 'Neoproc', 'Procanodia', 'Sharcillin', 'Wycillin', 'Depo-Penicillin', 'Penaquacaine G', 'Ampin-penicillin', 'Abbocillin-DC', 'Flo-Cillin', 'Pen-Fifty', 'Pro-pen', 'Diurnal-Penicillin', 'Flo-Cillin aqueous', 'Penicillin G procaine (USP)', 'Procaine penicilline G hydrate', 'Norocillin', 'Bactracillin G', 'NOVOCAINE PENICILLIN', '2-(diethylamino)ethyl 4-aminobenzoate;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate', 'Procaine penicillin G hydrate', 'Procaine benzylpenicillinate hydrate', 'UNII-17R794ESYN', 'Duracillin (TN)', 'Procaini benzylpenicillinum', 'Procaine Penicillin [BAN]', 'SCHEMBL18076', 'Benoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono((2S-(2alpha,5alpha,6beta))-3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate), monohydrate', 'CHEMBL1200936', 'Penicillin G procaine (hydrate)', 'DTXSID40210207', 'PENICILLIN G PROCAINE [MI]', 'HY-N7120', 's5515', 'PENICILLIN G PROCAINE [VANDF]', 'CCG-270158', 'PENICILLIN G PROCAINE [USP-RS]', 'PROCAINE BENZYLPENICILLIN [MART.]', 'MS-30508', 'PROCAINE BENZYLPENICILLIN [WHO-DD]', 'PROCAINE BENZYLPENICILLIN [WHO-IP]', 'PENICILLIN G PROCAINE [GREEN BOOK]', 'PENICILLIN G PROCAINE [ORANGE BOOK]', 'CS-0099461', 'PENICILLIN G PROCAINE [USP MONOGRAPH]', 'D02461', 'F82417', 'Penicillin G procaine salt hydrate, ~1000 U/mg', 'PROCAINI BENZYLPENICILLINUM [WHO-IP LATIN]', 'BICILLIN C-R COMPONENT PENICILLIN G PROCAINE', 'PENICILLIN G PROCAINE COMPONENT OF BICILLIN C-R', 'Q13026783', '2-(diethylamino)ethyl 4-aminobenzoate (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'PGP', 'penicillin g', 'Penicillin G Procaine', '6130-64-9']	334.098728	0.8060899999999998	negative	mcebio	pluskal_mce_1D3_H3_id
LTINZAODLRIQIX-FBXRGJNPSA-N	LTINZAODLRIQIX	COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1	COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1	cefpodoxime proxetil	['cefpodoxime proxetil', 'Vantin', 'Banan', '87239-81-4', 'Cefodox', 'Doxef', 'Orelox', 'CS-807', 'Simplicef', 'Otreon', 'Podomexef', 'U-76252', 'Xtum-O', 'CHEBI:3505', 'UNII-2TB00A1Z7N', '2TB00A1Z7N', 'DTXSID1022766', 'CPDX-PR', 'Simplicef [Veterinary]', 'NSC-759161', 'DTXCID802766', 'CEFPODOXIME (AS PROXETIL)', 'cefpodoxime 1-(isopropyloxycarbonyloxy)ethyl ester', 'Cefpodoxime proxetil [USAN:USP:JAN]', 'NSC 759161', '(RS)-1-((Isopropoxycarbonyl)oxy)ethyl (+)-(6R,7R)-7-(2-(2-amino-4-thiazolyl)-2-((Z)-methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'Simplicef (Veterinary)', 'Cefoprox', 'Cepodem', 'Cephpodoxime Proxetil', '947692-13-9', 'CEFPODOXIME 1-(ISOPROPOXYCARBONYLOXY)ETHYL ESTER', 'Antibiotic CS 807', 'CEFPODOXIME PROXETIL (MART.)', 'CEFPODOXIME PROXETIL [MART.]', 'CEFPODOXIME PROXETIL (USP-RS)', 'CEFPODOXIME PROXETIL [USP-RS]', 'Cefpodoxime proxetil (USAN:USP:JAN)', '1-{[(propan-2-yloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '1-{[(propan-2-yloxy)carbonyl]oxy}ethyl 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylate', 'CEFPODOXIME PROXETIL (EP MONOGRAPH)', 'CEFPODOXIME PROXETIL (USP IMPURITY)', 'CEFPODOXIME PROXETIL [EP MONOGRAPH]', 'CEFPODOXIME PROXETIL [USP IMPURITY]', 'CAS-87239-81-4', 'CEFPODOXIME PROXETIL (USP MONOGRAPH)', 'CEFPODOXIME PROXETIL [USP MONOGRAPH]', 'CS 807', 'Cefpoderm', 'Orelox Paed', 'NCGC00164598-01', 'NCGC00183131-01', 'MFCD00865088', 'Vantin (TN)', 'SCHEMBL27071', 'MLS001401428', 'Cefpodoxime Proxetil Impurity D', 'CHEMBL1201016', 'Cefpodoxime proxetil (JP17/USP)', 'CEFPODOXIME PROXETIL [JAN]', 'HMS3715J22', 'CEFPODOXIME PROXETIL [USAN]', '1-((Isopropoxycarbonyl)oxy)ethyl (6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CEFPODOXIME PROXETIL, VANTIN', 'HY-N7101', 'CEFPODOXIME PROXETIL [VANDF]', 'Tox21_113377', 'Tox21_113428', 'BDBM50248233', 's5350', 'CEFPODOXIME PROXETIL [WHO-DD]', 'AKOS015994692', 'CCG-221250', 'KS-1149', 'CEFPODOXIME PROXETIL [GREEN BOOK]', '(+-)-1-Hydroxyethyl (+)-(6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, 7(sup 2)-(Z)-(O-methyloxime), isopropyl carbonate (ester)', 'CEFPODOXIME PROXETIL [ORANGE BOOK]', 'RU-51807', 'SMR000469193', 'Cefpodoxime proxetil for peak identification', 'CS-0027614', 'C08115', 'D00920', 'AB01209734-01', 'A842048', 'Cefpodoxime proxetil for impurity H identification', 'CEFPODOXIME 1-(ISOPROPOXYCARBONYLOXY)ETHYL ESTER [MI]', '(+/-)-1-HYDROXYETHYL (+)-(6R,7R)-7-(2-(2-AMINO-4-THIAZOLYL)GLYOXYLAMIDO)-3-(METHOXYMETHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE, 7 (SUP 2)-(Z)-(O-METHYLOXIME), ISOPROPYL CARBONATE (ESTER)', '(6R,7R)-1-((Isopropoxycarbonyl)oxy)ethyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '(6R,7R)-7-(((2Z)-2-(2-AMINO-4-THIAZOLYL)-2-(METHOXYIMINO)ACETYL)AMINO)-3-(METHOXYMETHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID 1-(((1-METHYLETHOXY)CARBONYL)OXY)ETHYL ESTER', '(RS)1(isopropoxycarbonyloxy)ethyl (+)-(6R,7R)-7-[2-(2-amino-4-thiazolyl)-2-{(Z)methoxyimino}acetamido]-3methoxymethyl-8-oxo-5-thia-1-azabicyclo [4.2.0]oct-2-ene-2-carboxylate', '1-({[(1-methylethyl)oxy]carbonyl}oxy)ethyl (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-3-[(methyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(METHOXYMETHYL)-8-OXO-, 1-(((1-METHYLETHOXY)CARBONYL)OXY)ETHYL ESTER, (6R-(6.ALPHA.,7.BETA.(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(methoxymethyl)-8-oxo-, 1-(((1-methylethoxy)carbonyl)oxy)ethyl ester, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-, 1-[[(1-methylethoxy)carbonyl]oxy]ethyl ester, (6R,7R)-', 'U-76,252; CS-807', 'cefpodoxime proxetil', 'Cefpodoxime Proxetil', '87239-81-4']	557.125019	0.3916800000000021	positive	mcebio	pluskal_mce_1D3_H3_id
MDJFHRLTPRPZLY-UHFFFAOYSA-N	MDJFHRLTPRPZLY	O=[N+]([O-])c1cncn1CCN1CCOCC1	O=[N+]([O-])c1cncn1CCN1CCOCC1	Nimorazole	['Nimorazole', '6506-37-2', 'Nitrimidazine', 'Naxogin', 'Nimorazol', 'Nulogyl', '4-(2-(5-Nitro-1H-imidazol-1-yl)ethyl)morpholine', 'Esclama', 'Naxofem', 'Acterol', 'Acterol forte', 'Nimorazolo', 'Sirledi', '4-[2-(5-Nitroimidazol-1-yl)ethyl]morpholine', 'K-1900', 'N-2-Morpholinoethyl-5-nitroimidazole', '1-(2-N-Morpholinylethyl)-5-nitroimidazole', 'Morpholine, 4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]-', 'NSC 107524', '4-(2-(5-Nitroimidazol-1-yl)ethyl)morpholine', 'NSC-107524', 'Morpholine, 4-(2-(5-nitro-1H-imidazol-1-yl)ethyl)-', 'MLS002703984', '469ULX0H4G', 'DTXSID1057795', 'Morpholine, 4-(2-(5-nitroimidazol-1-yl)ethyl)-', 'Nimorazole (INN)', '4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine', 'Nimorazolum', 'NIMORAZOLE [INN]', '1-(.beta.-Morpholinoethyl)-5-nitroimidazole', 'Morpholine, 4-[2-(5-nitroimidazol-1-yl)ethyl]-', 'Nimorazolo [DCIT]', 'Nimorazol [INN-Spanish]', 'Nimorazolum [INN-Latin]', 'K 1900', '1-(beta-Morpholinoethyl)-5-nitroimidazole', '1-(N-p-Ethylmorpholine)-5-nitroimidazole', 'Nimorazole [INN:BAN]', 'EINECS 229-394-4', '4-(2-(5-Nitroimidazol-1-yl)ethyl)-morpholine', 'BRN 0533758', 'UNII-469ULX0H4G', 'Naxogin (TN)', 'NIMORAZOLE [MI]', 'NIMORAZOLE [MART.]', 'NIMORAZOLE [WHO-DD]', 'SCHEMBL21836', 'CHEMBL435966', 'DTXCID2031584', 'CHEBI:134929', 'BCP11055', 'Tox21_113897', 'MFCD00866796', 'NSC107524', 's6411', 'AKOS022174968', 'DB12172', 'NCGC00261977-01', 'AC-35227', 'AM807557', 'AS-31120', 'HY-16349', 'SMR001570693', 'CAS-6506-37-2', 'WLN: T6N DOTJ A2- AT5N CNJ ENW', 'NS00006047', 'D07352', 'A834961', 'Q7037737', '4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine #', 'DA-21636', 'FT-0710009', 'A13091', 'Nimorazole', 'Nimorazole', '6506-37-2']	226.10659	-0.2571100000000001	positive	mcebio	pluskal_mce_1D3_H3_id
DSSYKIVIOFKYAU-XCBNKYQSSA-N	DSSYKIVIOFKYAU	CC12CCC(CC1=O)C2(C)C	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2	D-CAMPHOR	['D-CAMPHOR', '464-49-3', '(+)-Camphor', '(R)-(+)-Camphor', '(R)-Camphor', '(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one', '(1R)-(+)-Camphor', '(+)-Bornan-2-one', 'DL-Camphor', 'D(+)-Camphor', 'Camphora', '(1R,4R)-camphor', 'Camphor, Racemic', 'Camphor(D)', 'Dextrocamphor', 'Camphor (1R)', '(+)-2-Bornanone', 'Natural camphor', 'Camphor D-form', 'camphor (natural)', 'Camphor, dl-', 'Camphor, D-', 'Camphor (synthetic)', 'FEMA No. 2230', 'Camphor, (+)-', 'D-(+)-Camphor', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1R,4R)-', 'd-Camphor [JAN]', 'FEMA NO. 4513', 'NSC-755918', '5TJD82A1ET', 'Alcanfor', 'SYNTHETIC CAMPHOR', 'DTXSID4024721', 'CHEBI:15396', 'd-2-Bornanone', 'N20HL7Q941', 'Bicyclo(2.2.1)heptane-2-one, 1,7,7-trimethyl-', '(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one', '(1R)-Camphor', 'NCGC00090681-04', 'DTXCID804721', '(1R,4R)-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-one', 'Zang Qi', 'Camphor, (1R,4R)-(+)-', 'DL-Bornan-2-one', 'Camphor [USP]', 'Japanese camphor', 'Camphor USP', 'd-2-Camphanone', 'Caswell No. 155', 'CAMPHOR, RACEMIC (EP MONOGRAPH)', 'CAMPHOR, RACEMIC [EP MONOGRAPH]', 'CAS-464-49-3', 'Camphor, (+/-)-', 'UNII-5TJD82A1ET', 'HSDB 37', 'Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1R)-', 'Camphorwood', 'Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1R,4R)-', 'Laurus camphora', 'Camphor laurel', 'UNII-N20HL7Q941', 'd-Camphor; (1R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one', 'EINECS 200-945-0', 'EINECS 244-350-4', 'Camphora camphora', '( inverted exclamation markA)-Camphor', 'D-(+)-Camphor;(1R)-(+)-Camphor', 'EPA Pesticide Chemical Code 015602', 'BRN 1907611', 'BRN 3196099', '?DL-Camphor', 'Cinnamonum camphora', 'Kampfer [German]', '464-48-2', 'camphor-(+)', 'EINECS 207-355-2', '( S)-camphor', 'AI3-18783', 'UN2717', '2-Kamfanon [Czech]', '(+-)-Camphor', 'Camphor, 96%', 'EC 200-945-0', 'CAMPHORA [HPUS]', '0-07-00-00135 (Beilstein Handbook Reference)', '4-07-00-00213 (Beilstein Handbook Reference)', 'CAMPHOR [HSDB]', 'CAMPHOR [INCI]', 'AI3-01698', 'CAMPHOR [MI]', 'Spectrum2_000383', 'Spectrum3_000322', 'CAMPHOR [USP-RS]', 'CAMPHOR [WHO-DD]', 'D-CAMPHOR [FHFI]', 'DL-CAMPHOR [JAN]', 'Huile de camphre [French]', 'D-CAMPHOR [WHO-DD]', 'SCHEMBL16069', 'BSPBio_001923', 'CAMPHOR D-FORM [MI]', 'SPBio_000565', '(+)-CAMPHOR [FCC]', 'D-Camphor, >=97%, FG', 'CHEMBL504760', '(1R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one', 'BDBM36263', 'KBio3_001143', 'D-CAMPHOR [EP MONOGRAPH]', 'D-Camphor, natural, 96%, FG', 'Pharmakon1600-01500156', '(1R)-(+)-Camphor, 98%', '(1R,4R)-(+)-CAMPHOR', '8008-51-3', 'HY-B1173', 'Tox21_110995', 'Tox21_202187', 'Tox21_303052', 'NSC755918', '(+/-)-Camphor, >=95.5%', 'AKOS016001972', 'Tox21_110995_1', 'CS-4779', 'DB01744', 'NSC 755918', 'D-Camphor 1000 microg/mL in Methanol', 'D-Camphor, analytical reference material', 'NCGC00090681-01', 'NCGC00090681-02', 'NCGC00090681-06', 'NCGC00090681-07', 'NCGC00090730-03', 'NCGC00257061-01', 'NCGC00259736-01', 'BS-42283', '(+/-)-Camphor, puriss., 96-101%', 'SBI-0206668.P002', 'NS00098944', 'EN300-84949', 'E75796', '(+/-)-Camphor, SAJ first grade, >=96.0%', 'AB00443849_03', 'Camphor, synthetic [UN2717]  [Flammable solid]', '(+/-)-Camphor, purum, synthetic, >=95.0% (GC)', 'Q27089415', 'Camphor (dl), primary pharmaceutical reference standard', 'Z1255434759', 'Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1theta)-', 'Camphor, United States Pharmacopeia (USP) Reference Standard', '(+)-Camphor, purum, natural, >=97.0% (sum of enantiomers, GC)', 'Camphor (racemic), European Pharmacopoeia (EP) Reference Standard', 'D-Camphor, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-Camphor, meets analytical specification of Ph.??Eur., BP, racemic, >=95% (GC)', 'Formosa camphor', 'Laurel camphor', 'Alphanon', 'Huile de camphre', '2-Kamfanon', 'Matricaria camphor', 'Camphor, synthetic', 'Bornane, 2-oxo-', 'Norcamphor, 1,7,7-trimethyl-', '(1RS,4RS)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one', 'MFCD00064149', 'D-(+)-Camphor; (1R)-(+)-Camphor', 'D-CAMPHOR', '(+)-Camphor', '464-49-3']	152.120115	2.401700000000001	missing	mcebio	pluskal_mce_1D3_H3_id
SLAYUXIURFNXPG-CRAIPNDOSA-N	SLAYUXIURFNXPG	NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12	NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12	CEFORANIDE	['CEFORANIDE', '60925-61-3', 'Precef', 'Ceforanido', 'Ceforanidum', 'Ceforanidum [INN-Latin]', 'Ceforanido [INN-Spanish]', 'BL-S786', '(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'UNII-8M1YF8951V', 'CHEBI:3495', 'DTXSID1022760', '8M1YF8951V', '(6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-(o-(Aminomethyl)phenylacetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid', 'NSC-760049', 'DTXCID402760', '(6R,7R)-7-(2-(alpha-Amino-o-tolyl)acetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'Ceforanide [USAN:USP:INN:BAN]', 'NSC 760049', '(6R-trans)-7-(((2-(Aminomethyl)phenyl)acetyl)amino)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-(aminomethyl)phenyl)acetyl)amino)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-trans)-', 'Ceforanidum (INN-Latin)', 'Ceforanido (INN-Spanish)', 'CEFORANIDE (MART.)', 'CEFORANIDE [MART.]', 'CEFORANIDE (USP-RS)', 'CEFORANIDE [USP-RS]', '7-[O-(aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic acid', '7beta-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid', 'CEFORANIDE (USP IMPURITY)', 'CEFORANIDE [USP IMPURITY]', 'Ceforanide (USAN:USP:INN:BAN)', 'BL-S 786', '(6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Precef (TN)', 'Ceforanide (USP/INN)', 'SR-01000872614', 'cefaronide', 'ceforanida', 'NCGC00016897-01', '(6R,7R)-7-(((2-(aminomethyl)phenyl)acetyl)amino)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)sulfanyl)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((2-(2-(aminomethyl)phenyl)acetyl)amino)-3-((1-(carboxymethyl)tetrazol-5-yl)sulfanylmethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[2-(alpha-Amino-O-tolyl)acetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-(2-(aminomethyl)phenyl)acetamido-3-((1-(carboxymethyl)-1H-tetrazol-5-yl)sulfanyl)methyl-3,4-didehydrocepham-4-carboxylic acid', 'CAS-60925-61-3', 'CEFORANIDE [MI]', 'CEFORANIDE [INN]', 'Prestwick0_000470', 'Prestwick1_000470', 'Prestwick2_000470', 'Prestwick3_000470', 'CEFORANIDE [USAN]', 'CEFORANIDE [VANDF]', 'CEFORANIDE(200MG)', 'CEFORANIDE [WHO-DD]', 'BSPBio_000580', 'SCHEMBL122072', 'SPBio_002519', 'BPBio1_000638', 'CEFORANIDE [ORANGE BOOK]', 'CHEMBL1201046', 'GTPL12218', 'J01DC11', 'HMS1569M22', 'HMS2096M22', 'HMS3713M22', '(6R,7R)-7-(2-(2-(Aminomethyl)phenyl)acetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'HY-B1297', 'Tox21_110670', 'AKOS027427040', 'CCG-220470', 'DB00923', 'NCGC00179514-05', '(6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]thio}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'AS-15783', 'AB00513845', 'CS-0013066', 'NS00011575', 'S5081', 'C06884', 'D00259', 'D81832', 'EN300-7408761', 'A913663', 'Q5057287', 'SR-01000872614-2', 'SR-01000872614-3', 'BRD-K37848908-001-03-1', '(6R,7R)-7-(2-(2-(Aminomethyl)phenyl)acetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '7-(alpha-(2-aminomethylphenyl)acetamido)-3-((1-carboxymethyltetrazol-5-ylthio)methyl)-3-cephem-4-carboxylic acid', '7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CEFORANIDE', 'Ceforanide', '60925-61-3']	519.099473	-0.9276299999999968	both	mcebio	pluskal_mce_1D3_H3_id
ADUMIBSPEHFSLA-UHFFFAOYSA-N	ADUMIBSPEHFSLA	Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1	Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1	548-61-8	"['548-61-8', 'Tris(4-aminophenyl)methane', ""4,4',4''-methanetriyltrianiline"", '4-[bis(4-aminophenyl)methyl]aniline', 'Leucoparafuchsin', 'Leucoparafuchsine', 'Leucopararosaniline', ""4,4',4''-Methylidynetrianiline"", ""p,p',p''-Triaminotriphenylmethane"", ""4,4',4''-Triaminotriphenylmethane"", 'Methane, tris(4-aminophenyl)-', ""Benzeneamine, 4,4',4''-methylidynetris-"", 'HF739T3GE5', 'Tris(4-aminophenyl)-methane', 'BRN 2811314', 'Tris-4-aminofenylmethan [Czech]', 'Tris-4-aminofenylmethan', 'C19H19N3', 'EINECS 208-952-0', ""Aniline, 4,4',4''-methylidynetri-"", ""4,4',4''-Methylidynetrisbenzeneamine"", 'Paraleukanilin', ""Benzenamine, 4,4',4''-methylidynetris-"", 'Tris(p-aminophenyl)methane', 'EC 208-952-0', 'tris-(4-aminophenyl)methane', 'UNII-HF739T3GE5', ""Benzeneamine, 4,4',4''-methylidynetris- (9CI)"", '4-13-00-00525 (Beilstein Handbook Reference)', 'SCHEMBL223522', 'triphenylmethane derivative, 8', 'CHEMBL491772', 'YSCK0037', ""4,4',4'-Methanetriyltrianiline"", 'BDBM29336', 'DTXSID10203282', 'HY-D0306', 'MFCD00137820', 'AKOS016009861', ""4,4\\',4\\'\\'-Methanetriyltrianiline"", 'CS-W009097', 'SB82218', 'CS-13020', 'PD100586', 'DB-299339', 'NS00006401', 'T3599', 'EN300-6477090', 'A870340', 'SR-01000004767', 'SR-01000004767-1', 'W-109561', 'Z276544214', 'Leucoaniline', ""4,4'',4''''-Methanetriyltrianiline"", '548-61-8', 'Tris(4-aminophenyl)methane', '548-61-8']"	289.157898	2.3074400000000006	positive	mcebio	pluskal_mce_1D3_H3_id
GMZVRMREEHBGGF-UHFFFAOYSA-N	GMZVRMREEHBGGF	NC(=O)CN1CCCC1=O	NC(=O)CN1CCCC1=O	piracetam	['piracetam', '7491-74-9', '2-(2-oxopyrrolidin-1-yl)acetamide', 'Nootropil', '2-Oxo-1-pyrrolidineacetamide', '1-Pyrrolidineacetamide, 2-oxo-', 'Nootropyl', 'Pyracetam', 'Normabrain', 'Gabacet', 'Pyramem', 'Ciclofalina', 'Euvifor', 'Genogris', 'Nootron', 'Pirazetam', 'Pirroxil', '2-Pyrrolidinoneacetamide', 'Myocalm', '2-Pyrrolidoneacetamide', '2-Oxo-pyrrolidine acetamide', 'Piracetamum', 'Breinox', 'Naofukang', 'Cl-871', '1-Acetamido-2-pyrrolidinone', '2-Oxo-pyrrolidin-1-ylacetamide', '2-Ketopyrrolidine-1-ylacetamide', 'UCB 6215', '2-(2-oxo-pyrrolidin-1-yl)acetamide', 'KT-801', 'UCB-6215', 'EINECS 231-312-7', 'UNII-ZH516LNZ10', 'NSC-758191', '2-(2-Oxopyrrolidino)acetamide', 'BRN 1526393', 'ZH516LNZ10', 'MLS000069719', 'HSDB 7529', 'SMR000058196', 'DTXSID5044491', '5-21-06-00360 (Beilstein Handbook Reference)', '2-(2-Oxo-1-pyrrolidinyl)acetamide', 'MFCD00079246', 'NSC 758191', 'NCGC00015821-02', 'CAS-7491-74-9', 'PIRACETAM (MART.)', 'PIRACETAM [MART.]', 'Naofukang [Chinese]', 'DTXCID3024491', 'PIRACETAM (EP MONOGRAPH)', 'PIRACETAM [EP MONOGRAPH]', 'Cerebroforte', 'Avigilen', 'Nootrop', 'Norzetam', 'Axonyl', 'Geram', 'Piracetamum [INN-Latin]', '2-Pyrrolidone-N-Acetamide', 'SR-01000076071', 'Encetrop', 'Piracetam [USAN:INN:BAN]', 'Piracetam,(S)', 'Prestwick_870', 'Myocalm (TN)', 'Piracetam, EP6.0', 'Spectrum_001421', 'PIRACETAM [INN]', 'PIRACETAM [JAN]', 'PIRACETAM [MI]', 'PIRACETAM [HSDB]', 'PIRACETAM [INCI]', 'PIRACETAM [USAN]', 'Opera_ID_1766', 'Prestwick0_000537', 'Prestwick1_000537', 'Prestwick2_000537', 'Prestwick3_000537', 'Spectrum2_001074', 'Spectrum3_001523', 'Spectrum4_000742', 'Spectrum5_001037', 'Lopac-P-5295', 'cid_4843', 'PIRACETAM [WHO-DD]', 'Lopac0_000949', 'Oprea1_512927', 'SCHEMBL20172', 'BSPBio_000553', 'BSPBio_002906', 'KBioGR_001064', 'KBioSS_001901', 'Piracetam (JAN/USAN/INN)', '2-Oxo-1-pyrrolidinylacetamide', 'CHEMBL36715', 'DivK1c_000259', 'SPECTRUM1502195', 'SPBio_001088', 'SPBio_002474', '2-(2-ketopyrrolidino)acetamide', 'BPBio1_000609', 'GTPL4288', 'BDBM62877', 'CHEBI:32010', 'Cl-781', 'HMS500M21', 'KBio1_000259', 'KBio2_001901', 'KBio2_004469', 'KBio2_007037', 'KBio3_002406', 'N06BX03', 'NINDS_000259', 'HMS1569L15', 'HMS1921L12', 'HMS2092D18', 'HMS2096L15', 'HMS2230B24', 'HMS3262N20', 'HMS3371G01', 'HMS3657A05', 'HMS3713L15', 'HMS3885I07', 'Pharmakon1600-01502195', 'BCP28414', 'HY-B0585', 'Tox21_110229', 'Tox21_301990', 'Tox21_500949', 'BBL028161', 'CCG-39282', 'HB0507', 'NSC758191', 's3070', 'STK535612', 'AKOS001038683', 'Tox21_110229_1', '2-(2-Oxo-1-pyrrolidinyl)acetamide #', 'DB09210', 'LP00949', 'SDCCGSBI-0050923.P004', 'IDI1_000259', 'NCGC00015821-01', 'NCGC00015821-03', 'NCGC00015821-04', 'NCGC00015821-05', 'NCGC00015821-06', 'NCGC00015821-07', 'NCGC00015821-08', 'NCGC00015821-10', 'NCGC00015821-21', 'NCGC00094253-01', 'NCGC00094253-02', 'NCGC00094253-03', 'NCGC00094253-04', 'NCGC00255727-01', 'NCGC00261634-01', 'AC-33158', 'AS-13920', 'BP166248', 'SY066794', 'SBI-0050923.P003', 'DB-019407', 'AB00052287', 'EU-0100949', 'NS00000504', 'P2880', 'SW196995-3', '2-(2-oxidanylidenepyrrolidin-1-yl)ethanamide', 'EN300-17044', 'Piracetam, VETRANAL(TM), analytical standard', 'D01914', 'P 5295', 'AB00052287_12', 'A838261', 'AE-641/30117005', 'Q410069', 'SR-01000076071-1', 'SR-01000076071-4', 'SR-01000076071-6', 'W-104408', 'BRD-K19456237-001-22-7', 'Z56865289', 'Piracetam, European Pharmacopoeia (EP) Reference Standard', '2 - Oxo - 1 - pyrrolidineacetamide', 'FT-0636504', 'piracetam', 'Piracetam', '7491-74-9']	142.074228	-0.9059000000000004	positive	mcebio	pluskal_mce_1D3_H4_id
SOYCMDCMZDHQFP-UHFFFAOYSA-N	SOYCMDCMZDHQFP	Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1	Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1	Amfenac	['Amfenac', '51579-82-9', '2-(2-amino-3-benzoylphenyl)acetic acid', 'Amfenaco', 'Amfenacum', '(2-Amino-3-benzoylphenyl)acetic acid', '(2-Amino-3-benzoylphenyl)essigsaeure', 'CHEBI:75915', 'NSC-309467', '28O5C1J38A', 'Amfenac (INN)', 'AMFENAC [INN]', 'AHR-5850D', 'Amfenac [INN:BAN]', 'Amfenacum [INN-Latin]', '2-Amino-3-Benzoylphenylacetic Acid', 'Amfenaco [INN-Spanish]', 'UNII-28O5C1J38A', 'Fenazox (Japan)', '2-amino-3-benzoylbenzeneacetic acid', 'NSC 309467', 'AMFENAC [MI]', 'AMFENAC [WHO-DD]', 'SCHEMBL24249', 'CHEMBL25146', 'GTPL7565', 'DTXSID90199533', 'SOYCMDCMZDHQFP-UHFFFAOYSA-N', 'BDBM50225110', 'MFCD00866133', 'NSC309467', 'AKOS022183018', '2-(2-amino-3-benzoylphenyl)aceticacid', 'SY265113', '2-[2-amino-3-(benzoyl)phenyl]acetic acid', 'FT-0764816', 'NS00040651', 'D07443', 'SR-01000944946', 'Q4745976', 'SR-01000944946-1', 'DB-082510', '61618-27-7', 'Amfenac (Sodium Hydrate)', 'Sodium 2-(2-amino-3-benzoylphenyl)acetate hydrate', 'Amfenac sodium monohydrate', 'Amfenac sodium hydrate', 'Amfenac sodium H2O', 'Amfenac sodium salt monohydrate', 'Sodium (2-amino-3-benzoylphenyl)acetate monohydrate', 'PPF9V8J28Y', 'Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, monohydrate', 'Amfenac sodium [USAN:JAN]', 'Sodium amfenac', 'Amfenac sodium (USAN)', '2-Amino-3-benzoylbenzeneacetic acid, monosodium salt, monohydrate', 'sodium 2-amino-3-benzoylphenylacetate hydrate', 'sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate', 'AMFENAC SODIUM [USAN]', 'Amfenac sodium hydrate (JAN)', 'AMFENAC SODIUM HYDRATE [JAN]', 'Amfenac Sodium Salt', 'UNII-PPF9V8J28Y', 'C15H14NNaO4', '2-Amino-3-benzoylbenzeneacetic acid sodium salt', 'Fenamate', 'Fenazox (TN)', 'Amfenacsodiummonohydrate', 'SCHEMBL2254', 'Amfenac Sodium (monohydrate)', 'AMFENAC SODIUM [MART.]', 'CHEBI:31202', 'DTXSID30977216', 'HMS3652E22', 'HMS3885L07', 'BCP21613', 'HY-17479A', 'MFCD00941383', 's4149', 'AKOS015896326', 'AC-2125', 'CCG-267418', '3-FORMYL-BIPHENYL-3-CARBONITRILE', 'AS-72220', 'AMFENAC SODIUM SALT MONOHYDRATE [MI]', 'CS-0012428', 'FT-0657888', 'SW219513-1', 'A16399', 'D01788', 'AB01568266_01', 'Q27114204', 'sodium (2-amino-3-benzoylphenyl)acetate--water (1/1)', 'Sodium (2-amino-3-benzoylphenyl)acetate--water (1/1/1)', 'Fenazox;Amfenac Sodium;Amfenac Sodium Hydrate;Amfenac sodium H2O', 'Amfenac', 'Amfenac (Sodium Hydrate)', '61618-27-7']	255.089543	1.58216	both	mcebio	pluskal_mce_1D3_H4_id
DAVIKTBRCQWOGT-GIJQJNRQSA-N	DAVIKTBRCQWOGT	O=C(NN=Cc1coc2ccccc2c1=O)c1cnccc1	O=C(N/N=C/c1coc2ccccc2c1=O)c1cnccc1	STAT5 Inhibitor	"['STAT5 Inhibitor', 'STAT5-IN-1', '285986-31-4', 'STAT5', 'N-[(E)-(4-oxochromen-3-yl)methylideneamino]pyridine-3-carboxamide', ""N'-((4-Oxo-4H-chromen-3-yl)methylene)nicotinohydrazide"", ""N'-[(4-oxo-4H-chromen-3-yl)methylene]nicotinohydrazide"", 'SCHEMBL2563928', 'CHEMBL1241908', ""N'-[(E)-(4-oxo-4H-chromen-3-yl)methylidene]pyridine-3-carbohydrazide"", 'CHEBI:87662', 'CCG-1475', 'EX-A2552', 'MFCD00124694', 'AKOS032953613', 'CS-6859', 'AC-36131', 'BS-16416', 'HY-101853', 'S6784', 'STAT5 Inhibitor 1 [285986-31-4]', 'J-017149', 'SR-01000638229-1', ""(E)-N'-((4-oxo-4H-chromen-3-yl)methylene)nicotinohydrazide"", 'EC-000.2533', 'STAT5 Inhibitor', 'STAT5-IN-1', '285986-31-4']"	293.080041	2.31395	both	mcebio	pluskal_mce_1D3_H4_id
KIRGLCXNEVICOG-SOFGYWHQSA-N	KIRGLCXNEVICOG	CCN(CC=CC#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1	CCN(C/C=C/C#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1	NB-598	"['NB-598', '131060-14-5', 'NB 598', 'CHEMBL27885', ""Benzenemethanamine, 3-([3,3'-bithiophen]-5-ylmethoxy)-N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-ethyl-"", '(E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine', ""(E)-3-[(3,3'-Bithiophen)-5-ylmethoxy]-N-(6,6-dimethyl-2-hepten-4-ynyl)-N-ethylbenzylamine"", ""(E)-N-(3-([3,3'-Bithiophen]-5-ylmethoxy)benzyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine"", ""N-Ethyl-N-(6,6-dimethyl-2-hepten-4-ynyl)-3-((3,3'-bithiophen-5-yl)methoxy)benzenemethanamine"", ""(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine"", 'GTPL3103', 'SCHEMBL9454490', 'SCHEMBL9454494', 'KIRGLCXNEVICOG-SOFGYWHQSA-N', 'BCP28146', 'EX-A1748', 'BDBM50032850', 'NB 598; NB598', 'CS-1274', 'NB-598?', 'NCGC00165845-01', 'AS-79002', 'HY-16343', 'D83658', 'A937201', 'Q27087856', ""(E)-N-(3-(3,3'-bithiophen-5-ylmethoxy)benzyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine"", '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-ethyl-3-[4-(3-thienyl)-2-thienylmethyoxy]benzylamine', '[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](ethyl)[(3-{[4-(thiophen-3-yl)thiophen-2-yl]methoxy}phenyl)methyl]amine', ""[3-([3,3'']Bithiophenyl-5-ylmethoxy)-benzyl]-((E)-6,6-dimethyl-hept-2-en-4-ynyl)-ethyl-amine"", ""Benzenemethanamine, 3-((3,3'-bithiophen)-5-ylmethoxy)-N-(6,6-dimethyl-2-hepten-4-ynyl)-N-ethyl-, (E)-"", 'EMV', 'A14131', '155294-62-5', 'NB-598 (Maleate)', 'NB-598 Maleate', '136719-26-1', '(Z)-but-2-enedioic acid;(E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine', 'NB598 Maleate salt', 'NB-598xMaleicacidsalt', 'NB-598 xMaleic acid salt', 'SCHEMBL9454504', 'HY-16343B', 'HY-16343C', 'MFCD22665748', 'CS-1082', 'CS-1276', 'MS-30250', 'J-690207', 'NB-598 Maleate salt|136719-26-1|NB598 Maleate salt', ""(E)-3-[(3,3'-Bithiophen)-5-ylmethoxy]-N-(6,6-dimethyl-2-hepten-4-ynyl)-N-ethylbenzylamine maleate"", 'NB-598', 'NB-598 (Maleate)', '155294-62-5']"	449.184707	6.531350000000007	positive	mcebio	pluskal_mce_1D3_H4_id
XJMYIJPPDSZOPN-UHFFFAOYSA-N	XJMYIJPPDSZOPN	CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1	CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1	261365-11-1	['261365-11-1', 'MB05032', '[5-(2-amino-5-isobutyl-1,3-thiazol-4-yl)-2-furyl]phosphonic acid', 'MB-05032', 'MB 05032', '9379MH4CAL', 'CHEMBL495498', 'Phosphonic acid, P-[5-[2-amino-5-(2-methylpropyl)-4-thiazolyl]-2-furanyl]-', '{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid', 'P-[5-[2-Amino-5-(2-methylpropyl)-4-thiazolyl]-2-furanyl]phosphonic acid', '2-Amino-5-isobutyl-4-(5-PHOSPHONO-2-furanyl)thiazole', '(5-(2-Amino-5-isobutyl-1,3-thiazol-4-yl)-2-furyl)phosphonic acid', 'P-(5-(2-Amino-5-(2-methylpropyl)-4-thiazolyl)-2-furanyl)phosphonic acid', 'Phosphonic acid, (5-(2-amino-5-(2-methylpropyl)-4-thiazolyl)-2-furanyl)-', 'C11H15N2O4PS', '[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid', 'UNII-9379MH4CAL', 'SCHEMBL2742711', 'XJMYIJPPDSZOPN-UHFFFAOYSA-N', 'BDBM50293594', 'AKOS015957645', 'CS-1552', 'HY-16307', 'VU0549312-1', 'EN300-238163', 'F84965', 'F9995-0175', '(5-(2-amino-5-isobutylthiazol-4-yl)furan-2-yl)phosphonic acid', '5-(2-amino-5-isobutylthiazol-4-yl)furan-2-ylphosphonic acid', '[5-[2-amino-5-(2-methylpropyl)-thiazol-4-yl]-furan-2-yl]-phosphonic acid', '94D', '261365-11-1', 'MB05032', '261365-11-1']	302.049015	1.1714599999999995	both	mcebio	pluskal_mce_1D3_H4_id
JYBGCTWNOMSQJY-UHFFFAOYSA-N	JYBGCTWNOMSQJY	O=C(O)CCn1c(O)c(C2=c3cc(Cl)ccc3=NC2=O)sc1=S	O=C(O)CCn1c(O)c(C2=c3cc(Cl)ccc3=NC2=O)sc1=S	1426138-42-2	['1426138-42-2', 'FX1', '(5Z)-5-(5-Chloro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)-4-oxo-2-thioxo-3-thiazolidinepropanoic acid', '(Z)-3-(5-(5-chloro-2-oxoindolin-3-ylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid', '3-[5-(5-Chloro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid', '(5Z)-5-(5-Chloro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)-4-oxo-2-thioxo-3-thiazolidinepropanoicacid', 'FX 1', 'CHEMBL4061302', 'SCHEMBL16321941', 'SCHEMBL16323186', 'CHEBI:133537', 'BCP20471', 'BHC13842', 'EX-A2025', 's8591', 'AKOS015865677', 'CCG-268276', 'CS-7688', 'AC-35585', 'BS-15565', 'HY-102027', 'C72671', '(Z)-3-(5-(5-Chloro-2-oxoindolin-3-ylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoicacid', '3-[(5Z)-5-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid', '3-{5-[(3Z)-5-chloro-2-oxo-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propanoic acid', '5-[(3Z)-2-Oxo-5-chloroindoline-3-ylidene]-2-thioxo-4-oxothiazolidine-3-propionic acid', '1426138-42-2', 'FX1', '1426138-42-2']	367.969226	2.7542500000000008	negative	mcebio	pluskal_mce_1D3_H4_id
XHWRWCSCBDLOLM-UHFFFAOYSA-N	XHWRWCSCBDLOLM	Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O	Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O	152946-68-4	['152946-68-4', 'Nolatrexed dihydrochloride', 'Thymitaq', 'AG 337', 'Nolatrexed HCl', 'AG-337', 'Nolatrexed (AG-337)', 'AG337', 'DTXSID4046810', '1XA69O733O', 'AG-337;Nolatrexed dihydrochloride', '2-amino-6-methyl-5-(pyridin-4-ylthio)quinazolin-4(3H)-one dihydrochloride', '4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)-, dihydrochloride', 'DTXCID2026810', '2-Amino-6-methyl-5-(pyridin-4-ylthio)quinazolin-4(1H)-one dihydrochloride', '2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;dihydrochloride', 'Nolatrexed 2HCl', 'CAS-152946-68-4', 'NCGC00181023-01', 'UNII-1XA69O733O', '3,4-Dihydro-2-amino-6-methyl-4-oxo-5-(4-pyridylthio)quinazoline dihydrochloride', '2-Amino-6-methyl-5-(4-pyridinylthio)-4(1H)-quinazolinone dihydrochloride', 'SCHEMBL316632', 'CHEMBL2356692', 'AG-337; NOL', 'TQR1205', 'BCP02372', 'EX-A2112', 'Nolatrexed dihydrochloride; AG-337', 'Tox21_112673', 'AKOS015961985', 'AKOS030239833', 'Tox21_112673_1', 'AC-6802', 'NOLATREXED DIHYDROCHLORIDE [MI]', 'NCGC00263580-01', 'MS-25600', 'HY-108474', 'A3358', 'CS-0028903', 'FT-0673027', 'J-008964', 'J-523742', 'Q27253061', '2-Amino-6-methyl-5-(4-pyridinylthio)-4(1H)-quinazolinone Hydrochloride', '2-AMINO-3,4-DIHYDRO-6-METHYL-4-OXO-5-(4-PYRIDYLTHIO)-QUINAZOLINE DIHYDROCHLORIDE', '2-amino-6-methyl-5-(pyridin-4-ylsulfanyl)-1,4-dihydroquinazolin-4-one dihydrochloride', '2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-1H-quinazolin-4-one; hydrochloride', '2-amino-6-methyl-5-pyridin-4-ylsulfanyl-1H-quinazolin-4-one;dihydrochloride', '3,4-dihydro-2-amino-6-methyl-4-oxo-5-(4-pyridylthio)-quinazoline dihydrochloride', '4(1H)-QUINAZOLINONE, 2-AMINO-6-METHYL-5-(4-PYRIDINYLTHIO)-, HYDROCHLORIDE (1:2)', 'AG 337; Thymitaq', '152946-68-4', 'Nolatrexed dihydrochloride', '152946-68-4']	284.073182	2.18005	both	mcebio	pluskal_mce_1D3_H4_id
NOZIJMHMKORZBA-KJCUYJGMSA-N	NOZIJMHMKORZBA	CCCCCCOC(C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1OC	CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC	LUSUTROMBOPAG	['LUSUTROMBOPAG', '1110766-97-6', 'mulpleta', 'S-888711', '(S,E)-3-(2,6-Dichloro-4-((4-(3-(1-(hexyloxy)ethyl)-2-methoxyphenyl)thiazol-2-yl)carbamoyl)phenyl)-2-methylacrylic acid', 'UNII-6LL5JFU42F', '6LL5JFU42F', 'RSC888711', 'LusutrombopagS-888711', 'S 888711', '(E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid', 'S888711', '2-Propenoic acid, 3-(2,6-dichloro-4-(((4-(3-((1S)-1-(hexyloxy)ethyl)-2-methoxyphenyl)-2-thiazolyl)amino)carbonyl)phenyl)-2-methyl-, (2E)-', '(2E)-3-{2,6-dichloro-4-[(4-{3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl}-1,3-thiazol-2-yl)carbamoyl]phenyl}-2-methylprop-2-enoic acid', '2-Propenoic acid, 3-[2,6-dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-, (2E)-', 'Lusutrombopag [INN]', 'Lusutrombopag [USAN:INN]', 'lusutrombopagum', 'Mulpleta (TN)', '(2E)-3-(2,6-Dichloro-4-((4-(3-((1S)-1-(hexyloxy)ethyl)-2-methoxyphenyl)-1,3-thiazol-2-yl)carbamoyl)phenyl)-2-methylprop-2-enoic acid', 'LUSUTROMBOPAG [MI]', 'LUSUTROMBOPAG [JAN]', 'LUSUTROMBOPAG [USAN]', 'LUSUTROMBOPAG [WHO-DD]', 'SCHEMBL3062080', 'SCHEMBL3062084', 'CHEMBL2107831', 'Lusutrombopag (JAN/USAN/INN)', 'GTPL10032', 'B02BX07', 'CHEBI:136051', 'BDBM430660', 'DTXSID701027951', 'LUSUTROMBOPAG [ORANGE BOOK]', 'EX-A1290', 'MFCD28502075', 's6988', 'AKOS027337127', 'CS-6137', 'DB13125', 'NCGC00522464-01', '(2E)-3-(2,6-Dichloro-4-((4-(3-((1S)-1-(hexyloxy)ethyl)- 2-methoxyphenyl)-1,3-thiazol-2-yl)carbamoyl)phenyl)-2-methylprop-2-enoic acid', 'AC-30601', 'AS-52368', 'HY-19883', 'NS00073002', 'D10476', 'EN300-7383464', 'A927042', 'Q27265116', '(2E)-3-(2,6-Dichloro-4-((4-(3-((1S)-1-(hexyloxy)ethyl)-2-methoxyphenyl)-1,3-thiazol-2-yl)carbamoyl)phenyl)-2-methylprop-2-enoic  acid', '(E)-3-[2,6-Dichloro-4-[4-[3-[(S)-1-hexyloxyethyl]-2-methoxyphenyl]thiazol-2-ylcarbamoyl]phenyl]-2-methylacrylic acid', 'J3.505.027B', 'LUSUTROMBOPAG', 'Lusutrombopag', '1110766-97-6']	590.140898	7.136430000000007	both	mcebio	pluskal_mce_1D3_H4_id
FYODOLZGKIRVSJ-UHFFFAOYSA-N	FYODOLZGKIRVSJ	CN=C(NCC1CCOC1)N[N+](=O)O	CN=C(NCC1CCOC1)N[N+](=O)O	(+)-Dinotefuran	['(+)-Dinotefuran', '(?)-Dinotefuran', '165252-70-0', 'Dinotefuran', 'MTI-446', '(+)-Dinotefuran', 'Dinotefuran', '165252-70-0']	203.113867	-0.728999999999999	positive	mcebio	pluskal_mce_1D3_H4_id
HTFFMYRVHHNNBE-YFKPBYRVSA-N	HTFFMYRVHHNNBE	[N-]=[N+]=NCCCCC(N)C(=O)O	[N-]=[N+]=NCCCC[C@H](N)C(=O)O	azidonorleucine	['azidonorleucine', '6-Azido-L-Norleucine', '(2S)-2-amino-6-azidohexanoic acid', '159610-92-1', 'L-Azidonorleucine', 'H-Lys(N3)', 'HTFFMYRVHHNNBE-YFKPBYRVSA-N', 'AKOS030212889', 'EN300-1704130', 'Q27463898', '6-Azidonorleucine', '1454334-76-9', 'L-Azidonorleucine (hydrochloride)', '(S)-2-Amino-6-azidohexanoic acid hydrochloride', '6-Azido-L-norleucine HCl', 'L-Azidonorleucine hydrochloride', '(2S)-2-amino-6-azidohexanoic acid;hydrochloride', '(2S)-2-AMINO-6-AZIDOHEXANOIC ACID HYDROCHLORIDE', 'MFCD18382040', '6-Azido-L-norleucine hydrochloride', 'MS-23143', 'HY-131033', 'CS-0120779', 'E85912', 'EN300-1704129', 'A929221', 'A936828', 'azidonorleucine', 'L-Azidonorleucine (hydrochloride)', '1454334-76-9']	172.096026	0.8789	positive	mcebio	pluskal_mce_1D3_H4_id
ODLGMSQBFONGNG-XZMZPDFPSA-N	ODLGMSQBFONGNG	[N-]=[N+]=NC1(CO)OC(n2ccc(N)nc2=O)C(O)C1O	[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	RO-9187	['RO-9187', '876708-03-1', 'RO 9187', '4-Amino-1-[(2r,3s,4s,5r)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'CHEMBL513181', 'SCHEMBL13471886', 'DTXSID30467889', 'BKB70803', 'EX-A6754', 'AKOS040742565', 'CS-0954', 'NCGC00378981-01', 'NCGC00378981-02', 'CID 11514721', 'HY-10870', 'MS-24034', 'G14188', '4-amino-1-((2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '4-Amino-1-(5-azido-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one', '4-amino-1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', '4-amino-1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'RO 9187;RO9187', 'RO-9187', 'RO-9187', '876708-03-1']	284.086917	-1.4057200000000003	positive	mcebio	pluskal_mce_1D3_H5_id
WNVSFFVDMUSXSX-UHFFFAOYSA-N	WNVSFFVDMUSXSX	CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1cc(O)c(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1cc(O)c(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	BP-1-102	['BP-1-102', '1334493-07-0', '4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid', 'CHEMBL1829876', '4-(N-(4-cyclohexylbenzyl)-2-((2,3,4,5,6-pentafluoro-N-methylphenyl)sulfonamido)acetamido)-2-hydroxybenzoic acid', '4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid', '4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl-2,3,4,5,6-pentafluorobenzenesulfonamido)acetamido}-2-hydroxybenzoic acid', 'C29H27F5N2O6S', 'SCHEMBL10243263', 'BCP24676', 'EX-A1295', 'BDBM50353432', 'NSC764037', 's7769', 'AKOS027423125', 'CCG-270277', 'CS-6205', 'NSC-764037', 'NCGC00345808-01', 'STAT3 Inhibitor XVIII, BP-1-102?', 'BS-15204', 'HY-100493', 'C72333', 'EN300-117175', 'A935061', 'Z1443924440', '4-[(4-Cyclohexylbenzyl){N-methyl-N-[(pentafluorophenyl)sulfonyl]glycyl}amino]-2-hydroxybenzoic acid', 'STAT3 Inhibitor XVIII, BP-1-102', 'BP-1-102', 'BP-1-102', '1334493-07-0']	626.150999	4.572340000000005	both	mcebio	pluskal_mce_1D3_H5_id
CNPVJJQCETWNEU-CYFREDJKSA-N	CNPVJJQCETWNEU	COCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C	COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C	Vicriviroc	['Vicriviroc', 'SCH-D', '306296-47-9', 'SCH-417690', 'Vicriviroc [INN]', 'Sch 417690', 'SCH-D690', '(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone', 'MK-7690', 'TL515DW4QS', 'CHEMBL82301', 'SCH-417690 FREE BASE', 'MK-4176', 'Sch417690', 'Sch-D compound', '394730-30-4', 'SchD', '(4,6-Dimethylpyrimidin-5-yl)(4-((S)-4-((R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)-4-methylpiperidin-1-yl)methanone', '(4,6-DIMETHYLPYRIMIDIN-5-YL)-[4-[(3S)-4-[(1R)-2-METHOXY-1-[4-(TRIFLUOROMETHYL)PHENYL]ETHYL]-3-METHYL-PIPERAZIN-1-YL]-4-METHYL-1-PIPERIDYL]METHANONE', 'Methanone, (4,6-dimethyl-5-pyrimidinyl)[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]-', 'VCV', 'SCH-D (Old RN)', 'PRO 140 & Vicrivirac', 'UNII-TL515DW4QS', 'Vicriviroc (SCH-417690)', 'SCH-DS', 'starbld0032646', 'VICRIVIROC [MI]', 'NCGC00182549-01', 'VICRIVIROC [WHO-DD]', 'MK-4176 intravaginal ring', 'GTPL807', '1-((4,6-Dimethyl-5-pyrimidinyl)carbonyl)-4-(4-(2-methoxy-4-(trifluoromethyl)phenyl)ethyl-3-methyl-1-piperazinyl)-4-methylpiperidine', 'SCHEMBL118885', 'CHEBI:94843', 'EX-A4709A', 'MK-4176 IVR', 'DTXSID40897719', 'CNPVJJQCETWNEU-CYFREDJKSA-N', 'BDBM50145685', 'DB06652', '1-[(4,6-Dimethyl-5-pyrimidinyl)carbonyl]-4-[4-{2-methoxy-1(R)-4-(trifluoromethyl)-phenyl}ethyl-3(S)-methyl-1-piperazinyl]-4-methylpiperidine', 'PRO 140 (Anti-CCR5 monoclonal antibody) & 1-[(4,6-Dimethyl-5-pyrimidinyl)carbonyl]-4-[4-{2-methoxy-1(R)-4-(trifluoromethyl)-phenyl}ethyl-3(S)-methyl-1-piperazinyl]-4-methylpiperidine', 'NS00071654', 'AB01274747-01', 'Q3557001', '(4,6-Dimethyl-pyrimidin-5-yl)-(4-{(S)-4-[(R)-2-methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-4-methyl-piperidin-1-yl)-methanone', '1-((4,6-dimethyl-5-pyrimidinyl)carbonyl)-4-(4-(2-methoxy-4-(trifluoromethyl)phenyl)ethyl-3-methyl-1-piperazinyl)-4-methylpiperidine  Sch 417690  Sch-417690  Sch417690  vicriviroc', '5-((4-((3S)-4-((1R)-2-METHOXY-1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-3-METHYLPIPERAZIN-1-YL)-4-METHYLPIPERIDIN-1-YL)CARBONYL)-4,6-DIMETHYLPYRIMIDINE', '599179-03-0', 'Vicriviroc (maleate)', 'Vicriviroc maleate', 'Vicriviroc maleate [USAN]', 'EP3QG127N9', 'Vicriviroc maleate (USAN)', '(4,6-dimethylpyrimidin-5-yl)(4-((S)-4-((R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)-4-methylpiperidin-1-yl)methanone maleate', '(Z)-but-2-enedioic acid;(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone', 'UNII-EP3QG127N9', 'SCH-D (maleate)', 'SCH-417690 (maleate)', 'VICRIVIROC MALEATE [MI]', 'CHEMBL2107384', 'C32H42F3N5O6', '599179-03-0 (maleate)', 'EX-A4709', 'AKOS015924409', 'HY-17377', 'MS-30958', 'D06297', 'F84875', 'J-690330', 'Q27277288', '(4,6-dimethylpyrimidin-5-yl)(4-((S)-4-((R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)-4-methylpiperidin-1-yl)methanonemaleate', '(4,6-Dimethylpyrimidin-5-yl){4-[(3S)-4-{(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl}methanone (2Z)-but-2-enedioate', '(4,6-Dimethylpyrimidin-5-yl){4-[(3S)-4-{(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl}methanone (2Z)-but-2-enedioate (1:1)', '1-((4,6-Dimethylpyrimidin-5-yl)carbonyl)-4-((3S)-4-((1R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)-4-methylpiperidine (2Z)-but-2-enedioate', '5-({4-[(3S)-4-{(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl}carbonyl)-4,6-dimethylpyrimidine (2Z)-but-2-enedioate', 'Piperidine, 1-((4,6-dimethyl-5-pyrididinyl)carbonyl)-4-((3S)-4-((1R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methyl-1-piperazinyl)-4-methyl-, (2Z)-2-butenedioate (2:1)', 'SCH-417690 (maleate); SCH-D (maleate)', 'Vicriviroc', 'Vicriviroc (maleate)', '599179-03-0']	533.29776	4.227190000000004	positive	mcebio	pluskal_mce_1D3_H5_id
YJNUXGPXJFAUQJ-LYWANRAQSA-N	YJNUXGPXJFAUQJ	CC(C)CC1C(=O)OC(Cc2ccccc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N(C)C(CC(C)C)C(=O)OC(Cc2ccccc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N1C	CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C	PF 1022A	['PF 1022A', '133413-70-4', 'PF1022A', 'PF-1022A', '(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-Dibenzyl-3,9,15,21-tetraisobutyl-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclo-tetracosane-2,5,8,11,14,17,20,23-octaone', 'PF 1022', 'YJNUXGPXJFAUQJ-LYWANRAQSA-N', 'EC 444-350-6', 'pf1022', 'CHEMBL186158', 'SCHEMBL14030033', 'CHEBI:180461', 'DTXSID201335234', 'GLXC-26269', 'EX-A1669', 'PF 1022A?', 'AKOS030526415', 'CS-3377', '(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone', 'Cyclo(D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-phenyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-phenyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl)', 'Cyclo(D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-phenyl-D-2-hydroxypropanoyl-N-metrhyl-L-leucyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-phenyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl)', 'HY-12361', 'MS-31776', 'NS00024285', 'Cyclo[N(Me)Leu-D-OAla-N(Me)Leu-D-OPhe-N(Me)Leu-D-OAla-N(Me)Leu-D-OPhe]', 'Cyclo(D-lactyl-L-N-methylleucyl-D-3-phenyllactyl-L-N-methylleucyl-D-lactyl-L-N-methylleucyl-D-3-phenyllactyl-L-N-methylleucyl)', 'PF 1022A', 'PF 1022A', '133413-70-4']	948.545974	5.555380000000008	positive	mcebio	pluskal_mce_1D3_H5_id
WQADWIOXOXRPLN-UHFFFAOYSA-N	WQADWIOXOXRPLN	C1CSCSC1	C1CSCSC1	1,3-Dithiane	['1,3-Dithiane', '505-23-7', '1,3-Dithiacyclohexane', 'm-DITHIANE', 'Dithiane-1,3', '1,3-dithian', 'MFCD00006654', '[1,3]dithiane', 'NSC-157830', '63527N060G', 'Dithiane-1,3 [French]', 'CCRIS 6777', 'EINECS 208-006-7', 'NSC 157830', 'AI3-62288', 'C4H8S2', 'UNII-63527N060G', '1.3-dithiane', 'm-Dithiane, 8CI', '1,3 dithiocyclohexane', '1,3-Dithiane, 97%', 'SCHEMBL27723', 'CHEBI:47845', 'DTXSID40198516', 'NSC157830', 'AKOS015856616', 'CS-W001189', 'HY-W001189', 'PB47614', 'AS-54491', 'PD158227', 'SY014110', 'D0119', 'NS00032071', 'EN300-97695', 'S10678', 'A828148', 'W-105954', 'InChI=1/C4H8S2/c1-2-5-4-6-3-1/h1-4H', 'Q27120823', 'FT-0606727', '1,3-Dithiane', '1,3-Dithiane', '505-23-7']	120.006742	1.814	missing	mcebio	pluskal_mce_1D3_H5_id
BNRNXUUZRGQAQC-UHFFFAOYSA-N	BNRNXUUZRGQAQC	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O	171599-83-0	['171599-83-0', 'Sildenafil (citrate)', 'Sildenafil citrate', 'Revatio', 'VIAGRA', 'Caverta', 'Sildenafil citrate [USAN]', 'Sildenafil citrate salt', 'Sildenafil (as citrate)', 'NSC-744009', 'NSC-758669', 'BW9B0ZE037', 'DTXSID4046076', 'CHEBI:58987', 'UK-92480-10', 'UK-92,480-10', '5-(2-ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one 2-hydroxypropane-1,2,3-tricarboxylate', '5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid', 'UK 92480-10', 'UK 92480', '1-((3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate (1:1)', 'Piperazine, 1-((3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'DTXCID2026076', '1-[[3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1h-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-4-methylpiperazine citrate', 'CAS-171599-83-0', 'NCGC00159496-02', 'UK-92480', 'UNII-BW9B0ZE037', 'Apodefil', 'Duromist', 'Penegra', 'Tonafil', 'Edegra', 'Actra-Rx', 'X-Excite', '1-[[3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-4-methylpiperazine citrate (1:1)', '5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one; 2-oxidanylpropane-1,2,3-tricarboxylic acid', '5-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'Sildenafil, Citrate', 'Revatio (TN)', 'Wan Ai Ke', 'MFCD09026931', 'Viagra (TN)', '5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', 'Sildenafil citrate- Bio-X', 'Viagra, Sildenafil citrate', 'CHEMBL1737', 'SCHEMBL33982', 'Sildenafil citrate (JAN/USP)', 'SILDENAFIL CITRATE [MI]', 'SILDENAFIL CITRATE [JAN]', 'GHL-901', 'NVD-401', 'HMS3260C20', 'HMS3654B08', 'Pharmakon1600-01504099', 'SILDENAFIL CITRATE [VANDF]', 'SILDENAFIL CITRATE [MART.]', 'AMY39993', 'BCP02960', 'SILDENAFIL CITRATE [USP-RS]', 'SILDENAFIL CITRATE [WHO-DD]', 'Tox21_111717', 'Tox21_500099', 'HY-15025A', 'MFCD02102122', 'NSC744009', 'NSC758669', 's1431', 'AKOS015856298', 'AKOS015951281', 'Tox21_111717_1', 'AC-1310', 'CCG-213260', 'CS-1576', 'KS-1112', 'NSC 744009', 'NSC 758669', 'SB17346', 'SILDENAFIL CITRATE [ORANGE BOOK]', 'NCGC00095099-05', 'NCGC00260784-01', 'SILDENAFIL CITRATE [EP MONOGRAPH]', '5-[2-Ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[5,4-e]pyrimidin-7-one citrate salt', 'BS164405', 'SILDENAFIL CITRATE [USP MONOGRAPH]', 'BCP0726000239', 'Sildenafil citrate salt, >=98% (HPLC)', 'FT-0601540', 'S0986', 'SW199664-3', 'D02229', 'A807582', 'A811336', 'A854247', 'EN300-19810912', 'SR-01000787181', 'J-010743', 'SR-01000787181-2', 'Q27126379', 'F0001-2406', 'Sildenafil citrate, European Pharmacopoeia (EP) Reference Standard', 'Sildenafil citrate salt, European Pharmacopoeia (EP) Reference Standard', 'Sildenafil citrate, United States Pharmacopeia (USP) Reference Standard', '1-{[3-(6,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl}-4-methylpiperazone citrate', '5-[2-Ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phenyl]-1,3-d]pyrimidin-7-one-citrate', 'N-[6-[(4-Aminophenyl)thio]-1H-benzimidazol-2-yl]-carbamic acid methyl ester', 'Sildenafil Citrate, Pharmaceutical Secondary Standard; Certified Reference Material', '1-((3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate', '1-[[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1-h-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-4-methylpiperazine citrate', '2-hydroxypropane-1,2,3-tricarboxylic acid; 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-(2-Ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(4H)-one 2-hydroxypropane-1,2,3-tricarboxylate', '5-(2-Ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(4H)-one2-hydroxypropane-1,2,3-tricarboxylate', '5-(2-ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one 2-hydroxypropane-1,2,3-tricarboxylate', '5-[2-Ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one citrate salt', '5-[2-Ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one,2-hydroxypropane-1,2,3-tricarboxylic acid', '5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid', '5-[2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', '5-[2-Ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one Citrate', '5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one 2-hydroxypropane-1,2,3-tricarboxylate', 'UK-92480 citrate', '171599-83-0', 'Sildenafil (citrate)', '171599-83-0']	474.204924	1.0772200000000005	both	mcebio	pluskal_mce_1D3_H5_id
SCVHJVCATBPIHN-SJCJKPOMSA-N	SCVHJVCATBPIHN	CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F	Emricasan	['Emricasan', '254750-02-2', 'IDN-6556', 'PF-03491390', '(S)-3-((S)-2-(2-(2-TERT-BUTYLPHENYLAMINO)-2-OXOACETAMIDO)PROPANAMIDO)-4-OXO-5-(2,3,5,6-TETRAFLUOROPHENOXY)PENTANOIC ACID', '(S)-3-((S)-2-(2-((2-(tert-Butyl)phenyl)amino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid', 'C26H27F4N3O7', 'PF 03491390', 'VAY785', 'VAY-785', 'IDN 6556', 'P0GMS9N47Q', '(3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid', 'L-Alaninamide, N-(2-(1,1-dimethylethyl)phenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-', 'Emricasan [USAN]', 'Emricasan [USAN:INN]', 'UNII-P0GMS9N47Q', 'EMRICASAN [INN]', 'Emricasan(IDN6556)', 'Emricasan (USAN/INN)', 'EMRICASAN [WHO-DD]', 'CHEMBL197672', 'GTPL6508', 'SCHEMBL3288801', 'DTXSID10180160', 'AMY36447', 'BCP07463', 'EX-A1659', 'BDBM50461533', 's7775', 'AKOS016009462', 'CCG-270089', 'CS-0599', 'DB05408', 'NCGC00346477-01', 'AC-31507', 'AS-75073', 'HY-10396', 'NS00071053', 'PF03491390', 'EMRICASAN(IDN6556,PF03491390)', 'D10004', 'Emricasan (IDN-6556, PF-03491390)', 'A857136', 'Q27077178', '(3S)-3-((2S)-2-((N-(2-TERT-BUTYL)PHENYL)CARBAMOYL)CARBONYLAMINO) PROPANOYLAMINO)-4-OXO-5-(2,3,5,6-TETRAFLUOROPHENOXY)PENTANOIC ACID', '(3S)-3-(N2-((2-Tert-butylphenyl)oxamoyl)-L-alaninamido)-4-oxo-5-(2,3,5,6- tetrafluorophenoxy)pentanoic acid', '(3S)-3-(N2-((2-TERT-BUTYLPHENYL)OXAMOYL)-L-ALANINAMIDO)-4-OXO-5-(2,3,5,6-TETRAFLUOROPHENOXY)PENTANOIC ACID', '(3S)-3-[(2S)-2-{[(2-TERT-BUTYLPHENYL)CARBAMOYL]FORMAMIDO}PROPANAMIDO]-4-OXO-5-(2,3,5,6-TETRAFLUOROPHENOXY)PENTANOIC ACID', '(3S)-3-[[(2S)-2-[[2-[(2-tert-butylphenyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid', '(S)-3-((S)-2-(2-((2-(tert-Butyl)phenyl)amino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoicacid', 'J3.566.323A', '(3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxo-acetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid', 'PF 03491390; IDN-6556', 'Emricasan', 'Emricasan', '254750-02-2']	569.178513	1.6935699999999996	both	mcebio	pluskal_mce_1D3_H5_id
MDGIEDNDSFMSLP-UHFFFAOYSA-N	MDGIEDNDSFMSLP	Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1	Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1	Ogerin	['Ogerin', '1309198-71-7', 'ZINC67740571', '2-[4-Amino-6-[(phenylmethyl)amino]-1,3,5-triazin-2-yl]benzenemethanol', '(2-(4-Amino-6-(benzylamino)-1,3,5-triazin-2-yl)phenyl)methanol', '{2-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}methanol', '[2-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl]methanol', '2-[4-Amino-6-[(phenylmethyl)amino]-1,3,5-triazin-2-yl]-benzenemethanol', 'GTPL9155', 'Ogerin, >=98% (HPLC)', 'CHEMBL4548689', 'BCP30307', 'AKOS027322977', 'SB73726', 'MS-24454', 'HY-110279', 'CS-0033147', 'EN300-254871', 'G14026', 'Z2289799517', 'ZINC67740571; ZINC-67740571; ZINC 67740571', 'J3.499.357B', 'Ogerin', 'Ogerin', '1309198-71-7']	307.14331	0.97454	positive	mcebio	pluskal_mce_1D3_H5_id
XCHHIKJEGXHKLQ-UJTWYAIMSA-N	XCHHIKJEGXHKLQ	COCc1ccc(-c2ccc(N(CC(N)C(C)OC)C(=O)C3CC3c3ccccn3)cc2)cc1	COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1	RTI-13951-33	"['RTI-13951-33', 'CHEMBL4595209', '2244884-08-8', 'SCHEMBL24543088', 'GTPL10031', 'TQR1223', 'BDBM50554975', 'AKOS040736904', 'RTI-13951-33?', 'HY-112612', 'CS-0047697', ""(1R,2R)-N-((2R,3R)-2-amino-3-methoxybutyl)-N-(4'-(methoxymethyl)-[1,1'-biphenyl]-4-yl)-2-(pyridin-2-yl)cyclopropanecarboxamide"", 'RTI-13951-33 hydrochloride', 'CHEMBL4452474', 'BDBM50506615', 'HY-112612A', 'MS-29837', 'CS-0088881', 'RTI-13951-33 hydrochloride (2244884-08-8 free base)', 'RTI-13951-33', 'RTI-13951-33 hydrochloride', None]"	459.252192	3.523850000000002	positive	mcebio	pluskal_mce_1D3_H5_id
BSHDUMDXSRLRBI-JOYOIKCWSA-N	BSHDUMDXSRLRBI	O=C(O)C1CSC(c2ccccc2O)N1C(=O)CCS	O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCS	Rentiapril	['Rentiapril', '80830-42-8', 'Fentiapril', 'Rentiapril [INN]', 'SA-446', 'SA 466', 'D0TAM1017B', 'SA 446', '(2R,4R)-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid', '4-Thiazolidinecarboxylicacid, 2-(2-hydroxyphenyl)-3-(3-mercapto-1-oxopropyl)-, (2R,4R)-', 'Prescrin', 'Rentiaprilum [Latin]', 'Rentiaprilum', 'SA-446 racemate', '(2R,4R)-2-(2-Hydroxyphenyl)-3-(3-mercaptopropanoyl)thiazolidine-4-carboxylic acid', 'CCRIS 2341', 'BRN 5762860', 'UNII-D0TAM1017B', 'RENTIAPRIL [JAN]', '(2R,4R)-2-(o-Hydroxyphenyl)-3-(3-mercaptopropionyl)-4-thiazolidinecarboxylic acid', 'SCHEMBL294980', 'CHEMBL309962', 'DTXSID80230646', 'BSHDUMDXSRLRBI-JOYOIKCWSA-N', 'BDBM50406931', 'DE-040', 'AKOS030530778', '4-Thiazolidinecarboxylic acid, 2-(2-hydroxyphenyl)-3-(3-mercapto-1-oxopropyl)-, (2R-cis)-', 'MS-24589', 'HY-106446', 'CS-0025839', 'NS00120510', 'Q7313544', '(2R,4R)--2--(2--hydroxyphenyl) --3--(3--mercaptopropionyl)--4--thiazolidinecarboxylic acid', 'Rentiapril racemate', 'Rentiapril', 'Rentiapril', '80830-42-8']	313.04425	1.2221799999999998	missing	mcebio	pluskal_mce_1D3_H5_id
BDUHCSBCVGXTJM-WUFINQPMSA-N	BDUHCSBCVGXTJM	COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1	COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1	nutlin-3A	['nutlin-3A', '675576-98-4', 'Nutlin-3', 'Nutlin 3a', '(-)-Nutlin-3', 'Nutlin-3a chiral', '4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-2-Piperazinone', '4-((4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one', 'nutlin 3', '(-)-Nutlin 3', 'CHEMBL191334', 'L7C92IOE65', '53IA0V845C', '(+)-Nutlin-3', '2-Piperazinone, 4-(((4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-(4-methoxy-2-(1-methylethoxy)phenyl)-1H-imidazol-1-yl)carbonyl)-', '4-[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one', '548472-68-0 (4R5S, and 4S5R)', 'C30H30Cl2N4O4', 'Nutlin 3b', '(+/-)-4-[4,5-bis-(4-chlorophenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydro-imidazole-1-carbonyl]-piperazin-2-one', 'REBEMADLIN', 'UNII-L7C92IOE65', 'MFCD14636430', 'Nutlin3a', 'NSC-732664', 'Nutlin (3a)', '4hg7', '4j3e', 'REBEMADLIN [INN]', '(4S,5R)-Nutlin-3', 'Nutlin-3, (-)-', 'UNII-53IA0V845C', 'SCHEMBL1155752', 'CHEBI:95096', 'BDUHCSBCVGXTJM-WUFINQPMSA-N', 'DTXSID801317967', 'HMS3649P17', 'Nutlin-3a, >=98% (HPLC)', '4-[cis-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one', 'EX-A1359', 'SML-0580', 'BDBM50229787', 'NSC756875', 'NSC756876', 'NSC763443', 's8059', 'AKOS027422740', 'BCP9001003', 'CS-0296', 'NSC 732664', 'NSC-756875', 'NSC-756876', 'NSC-763443', 'NCGC00344347-05', 'AC-35379', 'AS-75148', 'HY-10029', 'SR-01000946691', 'SR-01000946691-1', 'Q27166862', '675576-98-4 (4S5R)', 'Z2037279564', '(-)-4-(4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one', '(rac)-(4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl)(piperazin-1-yl)methanone', '2-PIPERAZINONE, 4-(((4R,5S)-4,5-BIS(4-CHLOROPHENYL)-4,5-DIHYDRO-2-(4-METHOXY-2-(1-METHYLETHOXY)PHENYL)-1H-IMIDAZOL-1-YL)CARBONYL)-, REL-', '4-(((4S,5R)-4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDROIMIDAZOL-1-YL)CARBONYL)PIPERAZIN-2-ONE', '4-(4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4, 5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one', '4-[(4s,5r)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydro-imidazole-1-carbonyl]-piperazin-2-one', '4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one', '4-[(4S,5R)-4,5-Bis-(4-chloro-phenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydro-imidazole-1-carbonyl]-piperazin-2-one', 'rac-4-(4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one', '(?)-Nutlin-3', 'nutlin-3A', 'Nutlin-3a', '675576-98-4']	580.164411	4.796850000000005	both	mcebio	pluskal_mce_1D3_H6_id
VMJFTOSOFDEKTM-UHFFFAOYSA-N	VMJFTOSOFDEKTM	Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1	Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1	MK-8033	['MK-8033', '1001917-37-8', '3-(1-Methyl-1H-pyrazol-4-yl)-5-oxo-N-(2-pyridinylmethyl)-5H-benzo[4,5]cyclohepta[1,2-b]pyridine-7-methanesulfonamide', 'MK8033', '350H6PBQ5Q', 'CHEMBL2323775', 'MK 8033', '1-(3-(1-Methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo(4,5)cyclohepta(1,2-b)pyridin-7-yl)-N-(pyridin-2-ylmethyl)methanesulfonamide', '5H-Benzo(4,5)cyclohepta(1,2-b)pyridine-7-methanesulfonamide, 3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-N-(2-pyridinylmethyl)-', '1-(3-(1-Methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)-N-(pyridin-2-ylmethyl)methanesulfonamide', '1-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide', '1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide', 'UNII-350H6PBQ5Q', 'CS-0560', '1-[2-(1-methylpyrazol-4-yl)-11-oxobenzo[1,2]cyclohepta[2,4-b]pyridin-9-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide', '1196681-38-5', 'SCHEMBL400306', 'DTXSID00143002', 'VMJFTOSOFDEKTM-UHFFFAOYSA-N', 'BCP21388', 'BQB91737', 'EX-A2612', 'BDBM50427138', 'NSC761692', 'NSC800797', 'AKOS022185323', 'NSC-761692', 'NSC-800797', 'SB16934', 'NCGC00378567-01', 'NCGC00378567-02', 'AC-36178', 'HY-13299', 'F84513', 'A925504', 'Q27256405', 'MK-8033', 'MK-8033', '1001917-37-8']	471.136511	2.7169100000000013	both	mcebio	pluskal_mce_1D3_H6_id
BKLJDIJJOOQUFG-UHFFFAOYSA-N	BKLJDIJJOOQUFG	Cc1c(NC(=O)c2c3ccc(F)cc3nc(C(N)=O)c2)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1	Cc1c(NC(=O)c2c3ccc(F)cc3nc(C(N)=O)c2)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1	BAY-876	['BAY-876', '1799753-84-6', 'N4-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-fluoro-2,4-Quinolinedicarboxamide', 'N4-(1-(4-Cyanobenzyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-7-fluoroquinoline-2,4-dicarboxamide', 'BAY 876', 'BAY876', 'CHEMBL4448899', '2,4-Quinolinedicarboxamide, N4-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-fluoro-', 'SCHEMBL16855691', 'BKLJDIJJOOQUFG-UHFFFAOYSA-N', 'BCP25065', 'EX-A1302', 'BDBM50514308', 'MFCD30377201', 'NSC793149', 's8452', 'AKOS030627360', 'CCG-269665', 'CS-5809', 'NSC-793149', 'SB19770', 'NCGC00488701-01', 'AS-74997', 'BB166031', 'BAY-876, >=98% (HPLC)', 'HY-100017', 'W14776', 'A900823', '4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide', 'N4-{1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}-7-fluoroquinoline-2,4-dicarboxamide', 'N4-{1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl}-7-fluoroquinoline-2,4-dicarboxamide', 'BAY-876', 'BAY-876', '1799753-84-6']	496.127087	3.031510000000001	both	mcebio	pluskal_mce_1D3_H6_id
XZIQSOZOLJJMFN-UHFFFAOYSA-N	XZIQSOZOLJJMFN	O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1c(F)cncc1	O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1c(F)cncc1	PYR6	['PYR6', '245747-08-4', 'N-(4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)-3-fluoroisonicotinamide', 'CHEMBL101896', 'N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoropyridine-4-carboxamide', 'N-{4-[3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl]phenyl}-3-fluoroisonicotinamide', 'N-{4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl}-3-fluoropyridine-4-carboxamide', 'XZIQSOZOLJJMFN-UHFFFAOYSA-N', 'SCHEMBL7325729', 'Pyr6, >=98% (HPLC)', 'VJA74708', 'BDBM50450630', 'AKOS030526749', 'CS-3626', 'n-[4-[3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl]phenyl]-3-fluoro-4-pyridinecarboxamide', 'NCGC00390662-01', 'NCGC00390662-03', 'CID 10598093', 'HY-12504', 'MS-27298', 'PD012839', 'DB-188720', 'F85098', 'Pyr-6', 'N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-3-fluoropyridine-4-carboxamide', 'N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]-3-fluoro-4-pyridinecarboxamideN-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]-3-fluoro-4-pyridinecarboxamide', 'PYR6', 'Pyr6', '245747-08-4']	418.066458	3.9615500000000017	both	mcebio	pluskal_mce_1D3_H6_id
XACKNLSZYYIACO-DJLDLDEBSA-N	XACKNLSZYYIACO	CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O	CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	edoxudine	"['edoxudine', ""5-Ethyl-2'-deoxyuridine"", '15176-29-1', ""2'-Deoxy-5-ethyluridine"", 'Epoxudine', '5-Ethyldeoxyuridine', 'Aedurid', 'EUDR', 'beta-5-Ethyldeoxyuridine', 'ORF 15817', 'RWJ 15817', ""Uridine, 2'-deoxy-5-ethyl-"", 'MLS000069564', '15ZQM81Y3R', 'CHEMBL318153', 'DTXSID4045890', 'ORF-15817', 'RWJ-15817', 'NSC-758405', 'SMR000058816', ""5-ETHYL-3-(2'-DEOXYRIBOSYL)URACIL"", 'Edoxudinum [Latin]', 'Edoxudina [Spanish]', 'Edoxudinum', 'Edoxudin', 'Edoxudina', 'Edoxudine [USAN:INN]', ""beta-5-Ethyl-2'-deoxyuridine"", 'CCRIS 2349', 'EINECS 239-226-1', 'BRN 0755089', 'UNII-15ZQM81Y3R', 'EtUdR', '5-Ethyl-dUrd', ""5-Ethyl-1-(2'-deoxy-beta-D-ribofuranosyl)uracil"", 'EDOXUDINE [INN]', 'EDOXUDINE [MI]', 'Edoxudine (USAN/INN)', 'EDOXUDINE [USAN]', 'Opera_ID_1297', 'EDOXUDINE [MART.]', ""5-ethyl-2''-deoxyuridine"", 'cid_1814', 'EDOXUDINE [WHO-DD]', 'SCHEMBL65579', 'cid_66377', 'MLS001076558', 'DTXCID2025890', 'CHEBI:135051', 'XACKNLSZYYIACO-DJLDLDEBSA-N', 'HMS2234L05', 'HY-B1011', 'Tox21_111390', 'BDBM50132292', 'MFCD00079191', 'AKOS027320600', 'CS-4524', 'DB13421', 'NSC 758405', 'MS-23610', 'CAS-15176-29-1', 'NS00024946', 'D03956', 'F85211', '5-Ethyl-2 inverted exclamation mark -deoxyuridine', 'EN300-18385593', 'Q987691', 'BRD-K86892782-001-13-9', '5-ethyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', '5-ethyl-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', '5-Ethyl-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', '5-Ethyl-1-((2R,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione', '5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', '5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'edoxudine', 'Edoxudine', '15176-29-1']"	256.105922	0.4847699999999998	negative	mcebio	pluskal_mce_1D3_H6_id
BKCJZNIZRWYHBN-UHFFFAOYSA-N	BKCJZNIZRWYHBN	O=P(O)(NCCCl)NCCCl	O=P(O)(NCCCl)NCCCl	Palifosfamide	"['Palifosfamide', '31645-39-3', 'Ifosfamide mustard', 'Isophosphamide mustard', 'Isophosphoramide mustard', 'Ifosforamide mustard', ""Phosphorodiamidic acid, N,N'-bis(2-chloroethyl)-"", 'bis(2-chloroethylamino)phosphinic acid', 'ZIO-201', 'NSC-297900', 'CHEBI:80566', ""N,N'-Bis(2-chloroethyl)phosphorodiamidic acid"", '6A4U6NN813', 'Isophosphoramide mustard;IPM;ZIO-201', 'IPAM', 'Palifosfamide [USAN]', 'NSC 297900', 'Palifosfamide [USAN:INN]', 'UNII-6A4U6NN813', ""N,N'-Di-(2-chloroethyl)phosphorodiamidic acid"", 'ZIO 201', 'CHEMBL889', 'PALIFOSFAMIDE [INN]', 'Palifosfamide (USAN/INN)', 'N1,N2-Bis(2-chloroethyl)phosphoric acid diamide', 'PALIFOSFAMIDE [MART.]', 'PALIFOSFAMIDE [WHO-DD]', 'SCHEMBL1818045', 'DTXSID90865605', 'BKCJZNIZRWYHBN-UHFFFAOYSA-N', 'BCP23687', 'NSC297900', 's5840', 'AKOS025401661', 'CS-1324', 'DB05668', 'AC-24201', 'HY-14798', 'Isophosphoramide mustard; IPM; ZIO-201', 'NCI60_002493', 'NS00068760', 'D09364', 'N16915', ""Phosphorodiamidic acid,N'-bis(2-chloroethyl)-"", ""N,N'-Bis(2-chloroethyl)phosphorodiamidic acid #"", ""N,N'-BIS-(2-CHLOROETHYL)PHOSPHORIC ACID"", 'A919626', 'Q27149611', 'Palifosfamide', 'Palifosfamide', '31645-39-3']"	219.99352	0.7435999999999999	missing	mcebio	pluskal_mce_1D3_H6_id
MIWWSGDADVMLTG-UHFFFAOYSA-N	MIWWSGDADVMLTG	CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1	CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1	Fexinidazole	['Fexinidazole', '59729-37-2', '1-Methyl-2-((4-(methylthio)phenoxy)methyl)-5-nitro-1H-imidazole', 'Fexinidazol', 'Fexinidazolum', 'Hoe-239', 'HOE 239', 'UNII-306ERL82IR', '306ERL82IR', '1-Methyl-2-((p-(methylthio)phenoxy)methyl)-5-nitroimidazole', '1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole', 'Fexinidazol [INN-Spanish]', 'Fexinidazolum [INN-Latin]', 'DTXSID00208448', '1-Methyl-2-((4-(methylthio)phenoxy)-methyl)-5-nitro-1H-imidazole', 'Fexinidazol (INN-Spanish)', 'Fexinidazolum (INN-Latin)', '1H-IMIDAZOLE, 1-METHYL-2-((4-(METHYLTHIO)PHENOXY)METHYL)-5-NITRO-', 'Fexinidazole [INN]', '1-Methyl-2-{[4-(methylthio)phenoxy]methyl}-5-nitro-1H-imidazole', 'Fexinidazole (USAN/INN)', 'Fexinidazole [USAN:INN]', 'FEXINIDAZOLE [USAN]', 'Fexinidazole (HOE-239)', 'Fexinidazole (HOE-239)?', 'MLS006010234', 'FEXINIDAZOLE [WHO-DD]', 'SCHEMBL1163575', 'CHEMBL1631694', 'DTXCID20130939', 'P01CA03', 'MIWWSGDADVMLTG-UHFFFAOYSA-N', '1-methyl-2-(4-methylthiophenyl-oxymethyl)-5-nitro-imidazole', 'FEXINIDAZOLE [ORANGE BOOK]', 'BCP07460', 'WHO 4142', 'MFCD00866607', 's2600', 'AKOS016010427', 'CS-5535', 'DB12265', 'SB16940', 'HY-13801', 'SMR004701311', 'NS00068072', 'D11252', 'EN300-7359421', 'A869137', 'Q5446115', 'Z1741981510', '1-methyl-2-(4-methylthiophenyloxymethyl)-5-nitro-imidazole', '1-methyl-2-{[4-(methylsulfanyl)phenoxy]methyl}-5-nitro-1H-imidazole', 'Fexinidazole', 'Fexinidazole', '59729-37-2']	279.067762	1.62346	positive	mcebio	pluskal_mce_1D3_H6_id
XQKYUBTUOHHNDV-UHFFFAOYSA-N	XQKYUBTUOHHNDV	N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	LETRAZURIL	['LETRAZURIL', '103337-74-2', 'Letrazuril [INN]', '2-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl)-2-(4-fluorophenyl)acetonitrile', 'U8736VCB22', 'Letrazurilo', 'Letrazurilum', 'UNII-U8736VCB22', 'Letrazurilum [INN-Latin]', 'Letrazurilo [INN-Spanish]', 'C17H9Cl2FN4O2', 'LETRAZURIL [MART.]', '2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile', 'SCHEMBL466345', 'CHEMBL2104819', 'DTXSID60869392', 'AKOS037645026', 'CS-7795', 'DB12663', '[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3h)-yl)phenyl](4-fluorophenyl)acetonitrile', 'AS-56245', 'HY-106859', 'W18799', 'Q27290829', '(+-)-(2,6-Dichloro-4-(4,5-dihydro-3,5-dioxo-as-triazin-2(3H)-yl)phenyl)(p-fluorophenyl)acetonitrile', '(+/-)-(2,6-DICHLORO-4-(4,5-DIHYDRO-3,5-DIOXO-AS-TRIAZIN-2(3H)-YL)PHENYL)(P-FLUOROPHENYL)ACETONITRILE', 'LETRAZURIL', 'Letrazuril', '103337-74-2']	390.008659	4.5225300000000015	negative	mcebio	pluskal_mce_1D3_H6_id
QQQIECGTIMUVDS-UHFFFAOYSA-N	QQQIECGTIMUVDS	COc1c(OC)cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1	COc1c(OC)cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1	Itopride	['Itopride', '122898-67-3', 'N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzamide', 'Itopride [INN]', 'Itopride free base', 'Itax', 'NSC-759643', 'N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide', '81BMQ80QRL', 'n-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4-dimethoxybenzamide', 'Itopride (INN)', 'N-(p-(2-(Dimethylamino)ethoxy)benzyl)veratramide', '122898-67-3 (free base)', 'Hsr 803', 'N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide', 'Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy-', 'SR-01000763470', 'NCGC00167529-01', 'UNII-81BMQ80QRL', 'N-[4-[2-(Dimethylamino)ethoxy]benzyl]-3,4-dimethoxybenzamide', 'ITOPRIDE [MI]', 'ITOPRIDE [WHO-DD]', 'SCHEMBL311309', 'CHEMBL2107457', 'DTXSID7048320', 'CHEBI:94809', 'HY-B0732A', 'HMS2090M18', 'HMS3264A06', 'HMS3713O06', 'Pharmakon1600-01502353', 'BCP12218', 'STR09779', 'NSC759643', 'STL483803', 'AKOS022172837', 'CCG-213830', 'DB04924', 'NSC 759643', 'DB-041695', 'CS-0013633', 'NS00017269', 'D08094', 'AB00698504-07', 'AB00698504-09', 'AB00698504_10', 'EN300-6492966', 'A890881', 'L002674', '(Z)-4-MORPHOLIN-4-YL-4-OXOBUT-2-ENOICACID', 'Q4409774', 'SR-01000763470-3', 'SR-01000763470-4', 'Z667612124', 'FT-0631111', '122892-31-3', 'Itopride (hydrochloride)', 'itopride hydrochloride', 'ITOPRIDE HCl', 'Ganaton', 'HSR803', 'HSR-803', 'Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy-, hydrochloride (1:1)', '2H9NV66W0I', 'DTXSID5046693', 'N-(4-(2-(dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzamide hydrochloride', 'n-[4-(2-dimethylaminoethoxy)benzyl]-3,4-dimethoxybenzamide hcl', '122892-31-3 (HCl)', 'Benzamide, N-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-3,4-dimethoxy-, monohydrochloride', 'Itopride hydrochloride (JAN)', 'DTXCID3026693', 'ITOPRIDE HYDROCHLORIDE [JAN]', 'CAS-122892-31-3', 'UNII-2H9NV66W0I', 'N-[4-[2-(Dimethylamino)ethoxy]benzyl]-3,4-dimethoxybenzamide Hydrochloride', 'Ganaton (TN)', 'MFCD00881710', 'N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4-dimethoxidebenzamide hydrochloride', 'N-((4-(2-(Dimethylamino)ethoxy)phenyl)methyl)-3,4-dimethoxybenzamide monohydrochloride', 'MLS001401433', 'SCHEMBL554675', 'CHEMBL2139257', 'N-(4-(2-(dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzmide', 'ITOPRIDE HYDROCHLORIDE [MI]', 'AMY18457', 'BCP12149', 'HY-B0732', 'Tox21_112526', 's4619', 'AKOS007930375', 'ITOPRIDE HYDROCHLORIDE [MART.]', 'N-[4-(2-Dimethylaminoethoxy)benzyl]-3,4-dimethoxybenzamide hydrochloride', 'Tox21_112526_1', 'AB07646', 'CCG-101047', 'ITOPRIDE HYDROCHLORIDE [WHO-DD]', 'KS-5067', 'NC00297', 'Itopride hydrochloride, >=98% (HPLC)', 'NCGC00167529-02', 'AC-32564', 'SMR000469143', 'FT-0631110', 'I0948', 'D02729', 'A804984', 'EN300-19768567', 'Q-201260', 'Q27254746', 'N-{p-[2-(dimethylamino)ethoxy]benzyl}veratramide hydrochloride', 'n-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-3,4-dimethoxy-benzamidmonohydrochloride', 'N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide hydrochloride', 'N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide;hydrochloride', 'Itopride', 'Itopride (hydrochloride)', '122892-31-3']	358.189257	1.0775500000000005	positive	mcebio	pluskal_mce_1D3_H6_id
WUWFMDMBOJLQIV-UHFFFAOYSA-N	WUWFMDMBOJLQIV	NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1	NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1	Tosufloxacin	['Tosufloxacin', '100490-36-6', '108138-46-1', 'tosufloxacin tosilate', 'Abbott 61827', 'Ozex', 'Abbott-61827', 'A 61827', 'A 67107', '7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid', 'A-61827', 'CHEBI:77581', 'GHJ553KQPS', '7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '100490-36-6 (free base)', '1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-', '1,8-Naphthyridine-3-carboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-', 'Tosufloxacin (USAN)', 'TFLX', 'TOSUFLOXACIN [USAN]', 'A-67107', 'T-3262', 'CCRIS 6304', 'NCGC00167536-01', 'UNII-GHJ553KQPS', 'Tosufloxacin [USAN:INN]', 'Tosufloxacin 100 microg/mL in Acetonitrile', 'BRN 4913117', 'SR-01000763339', '( inverted exclamation markA)-7-(3-Amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic aci', 'TOSUFLOXACIN [MI]', 'TOSUFLOXACIN [INN]', 'SCHEMBL34354', 'TOSUFLOXACIN [MART.]', 'TOSUFLOXACIN [WHO-DD]', 'CHEMBL273348', 'DTXSID2044135', 'GTPL12878', 'Tosufloxacin;100490-36-6', 'HMS2090B18', 'BCP12643', 'HY-B1802', 'RKL10085', 'BDBM50230834', 'AKOS015960741', 'AC-3509', 'NCGC00167536-02', '1,8-Naphthyridine-3-carboxylicacid,7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-', 'TS-09981', 'CS-0013843', 'FT-0631007', 'FT-0696994', 'NS00011866', 'D02317', 'AB00698260-12', 'AB00698260-14', 'EN300-19766363', 'Q3995932', 'SR-01000763339-3', 'Z2681892005', '()-7-(3-Amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic aci', '(+/-)-7-(3-AMINO-1-PYRROLIDINYL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7-(3-AMINO-1-PYRROLIDINYL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-, (+/-)-', '7-(3-Amino-1-pyrrolidinyl-1-(2,4-diflurophenyl)-6-fluro-1,4-dihydro-4-oxo-naphthyridine-3-carboxylic acid', '7-(3-Amino-pyrrolidin-1-yl)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', '7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylicacid', '1400591-39-0', 'Tosufloxacin (tosylate hydrate)', 'Tosufloxacin tosylate hydrate', 'Tosufloxacin p-toluenesulfonate hydrate', 'Tosuxacin', '107097-79-0', 'Tosufloxacin tosylate monohydrate', '5L69LG8ZDQ', 'Tosufloxacin tosilate monohydrate', '7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid;hydrate', 'tosufloxacin tosilate hydrate', '7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid hydrate', 'Tosuflo', 'Tosuxacin (TN)', 'Ozex (TN)', 'Tosufloxacintosylatehydrate', 'UNII-5L69LG8ZDQ', 'T-3262 Tosylate Hydrate', 'A-61827 tosylate hydrate', 'SCHEMBL9478630', 'rac-tosufloxacin tosylate hydrate', 'TN-3262a', 'CHEBI:32248', 'HY-B1802A', '(RS)-tosufloxacin tosylate hydrate', 'T-3262a', '(+-)-tosufloxacin tosylate hydrate', 'BCP13549', 'tosufloxacin monotosylate monohydrate', 'racemic tosufloxacin tosylate hydrate', 'MFCD00873760', 's5299', 'Tosufloxacin tosylate hydrate (JP17)', 'AKOS015914730', 'AC-8909', 'CCG-270179', 'CS-5713', 'AS-64106', 'TOSUFLOXACIN TOSILATE HYDRATE [JAN]', 'D01996', 'D92605', 'TOSUFLOXACIN TOSILATE MONOHYDRATE [WHO-DD]', 'Q27114837', 'A-61827 tosylate hydrate pound>>A61827 tosylate hydrate pound>>A 61827 tosylate hydrate;1400591-39-0', 'rac-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium 4-methylbenzenesulfonate--water (1/1)', 'rac-7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid 4-methylbenzenesulfonate--water (1/1)', 'Tosufloxacin', 'Tosufloxacin (tosylate hydrate)', '1400591-39-0']	404.109625	1.8847400000000003	both	mcebio	pluskal_mce_1D3_H6_id
VBZGZUAKQLIUCN-HNNXBMFYSA-N	VBZGZUAKQLIUCN	COC(=O)C(CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O	COC(=O)[C@H](CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O	CEP dipeptide 1	['CEP dipeptide 1', '816432-15-2', '3-[1-[(5S)-5-[(2-acetamidoacetyl)amino]-6-methoxy-6-oxohexyl]pyrrol-2-yl]propanoic acid', 'CS-4436', 'HY-16959', 'MS-26251', 'F85200', 'CEP dipeptide 1', 'CEP dipeptide 1', '816432-15-2']	381.189986	0.4147900000000014	positive	mcebio	pluskal_mce_1D3_H7_id
WLJNZVDCPSBLRP-UHFFFAOYSA-N	WLJNZVDCPSBLRP	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	PAMOIC ACID	"['PAMOIC ACID', '130-85-8', 'Embonic acid', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)"", 'Pamosaeure', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-"", 'NSC30188', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid', 'MFCD00004079', 'NSC-30188', ""1,1'-Methylene-bis(2-hydroxy-3-naphthoic acid)"", '7RRQ8QZ38N', 'CHEMBL177880', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-"", 'DTXSID9048984', 'CHEBI:50186', ""2-Naphthoic acid, 4,4'-methylenebis(3-hydroxy-"", 'NCGC00013369-03', ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)"", ""4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)"", '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid', 'SMR000544945', ""2-Naphthoic acid,4'-methylenebis[3-hydroxy-"", 'C23H16O6', 'EINECS 204-998-0', 'NSC 30188', 'UNII-7RRQ8QZ38N', ""2-Naphthalenecarboxylic acid,4'-methylenebis[3-hydroxy-"", 'BRN 0901319', 'Embonicacid', 'Pamoic acid 98+% (HPLC)', ""4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylic acid)"", 'AI3-14604', ""4,4'-methylenedi(3-hydroxy-2-naphthoic acid)"", ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure"", 'JBR', 'Pamoic Acid,(S)', ""3,3'-Dihydroxy-4,4'-methylenedi(2-naphthoic acid)"", 'Embonic acid, 98%', ""1,1'-Dinaphthylmethan-2,2'-dihydroxy-3,3'-dicarbonsaeure"", 'Embonic acid, Pamoic acid', 'PAMOIC ACID [MI]', 'SCHEMBL5721', 'NCIStruc1_001097', 'NCIStruc2_001188', 'Oprea1_344667', '4-10-00-02362 (Beilstein Handbook Reference)', 'cid_25096', 'MLS004773913', 'MLS006011716', 'PAMOIC ACID [USP-RS]', 'PAMOIC ACID [WHO-DD]', 'GTPL2920', 'DTXCID9028910', 'BDBM38549', 'HMS3749I13', 'Pamoic acid, >=97.0% (T)', 'AMY13635', 'BCP17325', 'CS-B1767', 'NCI30188', 'NSC40132', 'Tox21_113446', 'AC8068', 'CCG-37117', 'NCGC00013369', 'NSC-40132', 'AKOS002347371', 'HY-W008613', 'KS-5172', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid', 'NCGC00013369-02', 'NCGC00096485-01', 'NCGC00096485-02', 'CAS-130-85-8', 'NCI60_002537', 'SY038966', 'FT-0631761', 'NS00005701', 'P0761', 'A806156', 'L019618', 'Q411413', 'W-108343', '4,4?-METHYLENEBIS(3-HYDROXY-2-NAPHTHOIC ACID)', ""2,2'-Dihydroxy-1,1'-dinaphthylmethane-3,3'-dicarboxylic acid"", 'Pamoic acid, United States Pharmacopeia (USP) Reference Standard', '4,4 inverted exclamation mark -Methylenebis(3-hydroxy-2-naphthoic Acid)', 'Pamoic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '108626-78-4', '4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]ethanol', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy]ethanol', '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol', 'STK793148', 'DB-014958', 'DS-005180', ""4,4'-methanediylbis(3-hydroxynaphthalene-2-carboxylic acid)"", '68813-55-8', 'Oxantel (pamoate)', 'OXANTEL PAMOATE', 'Telopar', 'Oxantel embonate', 'Oxantel pamoate [USAN]', 'Oxantel pamoate (USAN)', 'UPY1D732T0', 'CP-14445-16', '68813-55-8 (pamoate)', 'NSC-759296', 'CP-14,445-16', ""(E)-m-(2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)vinyl)phenol 4,4'-methylenebis(3-hydroxy-2-naphthoate) (1:1) (salt)"", ""Phenol, 3-(2-(1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)ethenyl), (E)-, 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate) (1:1) (salt)"", 'Oxanel pamoate', ""(E)-3-(2-(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)vinyl)phenol 4,4'-methylenebis(3-hydroxy-2-naphthoate)"", '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol', 'Telopar (TN)', 'UNII-UPY1D732T0', 'HMS2093L04', 'EINECS 272-332-6', 'CP 14,445-16', 'OXANTEL PAMOATE [MI]', 'SCHEMBL601272', 'CHEBI:7821', 'SCHEMBL17801965', 'CHEBI:93155', 'AMY3614', 'OXANTEL EMBONATE [MART.]', 'OXANTEL EMBONATE [WHO-DD]', 'Pharmakon1600-01505982', 'HY-B1344', 'Oxantel pamoate, analytical standard', 'NSC759296', 's5722', 'AKOS026749864', 'CCG-213588', 'CS-5877', 'NSC 759296', 'NCGC00263960-01', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic) acid, compound with (E)-3-(2-(1,4,5,6-tetrahydro-1-methylpyrimidin-2-yl)vinyl)phenol (1:1)"", '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid,3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol', 'BS-42477', 'SBI-0206880.P001', 'D00806', 'SR-05000001812', 'SR-05000001812-1', 'Q27164876', 'Q27291192', '4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid 3-[2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol', 'PAMOIC ACID', 'Oxantel (pamoate)', '68813-55-8']"	388.094688	2.3909000000000007	negative	mcebio	pluskal_mce_1D3_H7_id
UWXSAYUXVSFDBQ-CYBMUJFWSA-N	UWXSAYUXVSFDBQ	CC1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1	C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1	VARLITINIB	['VARLITINIB', '845272-21-1', 'ARRY-334543', 'ARRY334543', 'ARRY 334543', 'ARRY-543', 'Varlitinib [USAN:INN]', 'ASLAN-001', 'UNII-846Y8197W1', 'ASLAN001', '846Y8197W1', '(R)-N4-(3-chloro-4-(thiazol-2-ylmethoxy)phenyl)-N6-(4-methyl-4,5-dihydrooxazol-2-yl)quinazoline-4,6-diamine', 'N(sup 4)-(3-Chloro-4-(thiazol-2-ylmethoxy)phenyl)-N(sup 6)-((4R)-4-methyl-4,5-dihydrooxazol-2- yl)quinazoline-4,6-diamine', 'AR-00334543', '4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine', '(R)-N4-(3-chloro-4-(thiazol-2-ylmethoxy)phenyl)-N6-(4-methyl-4,5-dihydrooxazol-2-yl)quinazoline-4,6-diamine.', '4,6-Quinazolinediamine, N(sup 4)-(3-chloro-4-(2-thiazolylmethoxy)phenyl)-N(sup 6)-((4R)-4,5- dihydro-4-methyl-2-oxazolyl)-', 'Varlitinib [USAN]', 'Varlitinib free base', 'VARLITINIB [INN]', 'Varlitinib (USAN/INN)', 'VARLITINIB [WHO-DD]', 'MLS006011274', 'GTPL7645', 'SCHEMBL1384578', 'CHEMBL2103842', 'DTXSID501025597', 'EX-A1005', 'VIB27221', 'BDBM50205268', 'NSC764823', 'NSC800962', 's2755', 'AKOS027250815', 'CCG-269421', 'CS-5222', 'DB05944', 'NSC-764823', 'NSC-800962', 'NCGC00346724-01', 'NCGC00346724-02', 'AC-35277', 'HY-10530', 'MS-28612', 'SMR004703024', 'NS00071023', 'SW219901-1', 'D09689', 'A900002', 'Q27089126', '(R)-4-[[3-Chloro-4-[(thiazol-2-yl)methoxy]phenyl]amino]-6-[(4-methyl-4,5-dihydrooxazol-2-yl)amino]quinazoline;Varlitinib', '4,6-QUINAZOLINEDIAMINE, N(SUP 4)-(3-CHLORO-4-(2-THIAZOLYLMETHOXY)PHENYL)-N(SUP 6)-((4R)-4,5-DIHYDRO-4-METHYL-2-OXAZOLYL)-', '4,6-QUINAZOLINEDIAMINE, N4-(3-CHLORO-4-(2-THIAZOLYLMETHOXY)PHENYL)-N6-((4R)-4,5-DIHYDRO-4-METHYL-2-OXAZOLYL)-', 'N4-(3-CHLORO-4-(1,3-THIAZOL-2-YLMETHOXY)PHENYL)-N6-((4R)-4-METHYL-4,5-DIHYDRO-1,3-OXAZOL-2-YL)QUINAZOLINE-4,6-DIAMINE', 'Varlitinib (ARRY334543)', 'ASLAN001; ARRY-334543', 'VARLITINIB', 'Varlitinib', '845272-21-1']	466.097873	3.1615300000000017	both	mcebio	pluskal_mce_1D3_H7_id
HLMBXBGDBBCYII-UHFFFAOYSA-N	HLMBXBGDBBCYII	COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1	COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1	SKF-96365 free base	['SKF-96365 free base', '162849-90-3', '1-(2-(3-(4-Methoxyphenyl)propoxy)-4-methoxyphenylethyl)-1H-imidazole', 'I61V87164A', 'SK-96365', '1-[2-(4-Methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]imidazole', '1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]-1H-imidazole', '1-(2-(4-methoxyphenyl)-2-(3-(4-methoxyphenyl)propoxy)ethyl)-1H-imidazole', 'SK&F-96365', '1-{2-(4-Methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl}-1H-imidazole', 'Imidazole-based ligand, 15', 'SK&F-96365 free base', 'SKF-96365  free base', 'BSPBio_001477', 'KBioGR_000197', 'KBioSS_000197', 'SCHEMBL722014', 'CHEMBL258502', 'GTPL2441', 'UNII-I61V87164A', 'BDBM21164', 'CHEBI:91847', 'KBio2_000197', 'KBio2_002765', 'KBio2_005333', 'KBio3_000393', 'KBio3_000394', 'CHEBI:145122', 'Bio1_000407', 'Bio1_000896', 'Bio1_001385', 'Bio2_000197', 'Bio2_000677', 'DTXSID401148768', 'HMS1361J19', 'HMS1791J19', 'HMS1989J19', 'HMS3402J19', 'SK&F96365', 'IDI1_033947', 'QTL1_000076', 'NCGC00025031-02', 'NCGC00025031-03', 'NCGC00025031-04', 'BRD-A72703248-001-02-7', 'BRD-A72703248-003-03-1', 'Q27088816', '1-[beta-[3-(4-Methoxyphenyl)propoxy]-4-methoxyphenethyl]-1H-imidazole', '130495-35-1', 'SKF-96365 (hydrochloride)', 'SKF-96365 hydrochloride', 'SKF 96365 HYDROCHLORIDE', 'SKF-96365', 'SKF96365', 'SK&F 96365', '1-(2-(3-(4-Methoxyphenyl)propoxy)-4-methoxyphenylethyl)-1H-imidazole hydrochloride', 'SKF96365 HCl', '1-(2-(4-Methoxyphenyl)-2-(3-(4-methoxyphenyl)propoxy)ethyl)-1H-imidazole hydrochloride', '33BI32858P', '1-[2-(4-Methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl-1H-imidazole hydrochloride', '1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]imidazole;hydrochloride', '1H-Imidazole, 1-(2-(4-methoxyphenyl)-2-(3-(4-methoxyphenyl)propoxy)ethyl)-, monohydrochloride', '1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]-1H-imidazole hydrochloride', '1H-Imidazole, 1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]-, hydrochloride (1:1)', 'SR-01000597888', 'SKF96365.HCl', 'UNII-33BI32858P', '1-(beta-[3-(4-Methoxyphenyl)propoxy]-4-methoxyphenethyl)-1H-imidazole hydrochloride', '1-[beta-[3-(4-methoxyphenyl)propoxy]-4-methoxyphenethyl]-1h-imidazole hydrochloride', '1-{2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl}-1H-imidazole hydrochloride', '1H-IMIDAZOLE, 1-(2-(4-METHOXYPHENYL)-2-(3-(4-METHOXYPHENYL)PROPOXY)ETHYL)-, HYDROCHLORIDE (1:1)', 'MFCD00236407', 'SKF-96365 HCl', 'SKF96365HYDROCHLORIDE', 'SCHEMBL1920184', 'CHEMBL1256808', 'DTXSID70926763', 'CHEBI:145121', 'BCP17527', 'EX-A1209', 's7999', 'SKF963656', 'AKOS022180729', 'CCG-268677', 'CS-5663', 'SK F 96365', 'SKF-963656', 'AC-35389', 'AS-74587', 'HY-100001', 'FT-0700160', 'K0066', 'S-175', 'SKF-96365, >=98% (HPLC), solid', 'A920582', 'J-005816', 'SR-01000597888-1', 'SR-01000597888-3', 'Q27256259', '1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]imidazole;hydrochloride.', '1-{2-(4-Methoxy-phenyl)-2-[3-(4-methoxy-phenyl)-propoxy]-ethyl}-1H-imidazole hydrochloride', 'SKF-96365 free base', 'SKF-96365 (hydrochloride)', '130495-35-1']	366.194343	3.2567600000000017	positive	mcebio	pluskal_mce_1D3_H7_id
RKWHWFONKJEUEF-WVXKDWSHSA-O	RKWHWFONKJEUEF	OCC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@H]1O	Cyanidin 3-O-galactoside	"['Cyanidin 3-O-galactoside', '142506-26-1', 'Cyanidin 3-galactoside cation', 'Cyanidin 3-o-galactoside cation', 'YM35G4AYEY', '(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'CHEBI:27475', 'Idaein', 'Cyanidin 3-galactoside', 'UNII-YM35G4AYEY', 'Cyanidin 3-O-beta-galactopyranoside', 'SCHEMBL1097555', 'CHEMBL1197952', 'Cyanidin 3-O- galactopyranoside', 'DTXSID80950312', 'Cyanidin 3-O-beta-D-galactopyranoside', '1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-', 'C08647', 'E87173', 'Q63399308', ""3',4',5,7-Tetrahydroxy-3-(beta-D-galactopyranosyloxy)anthocyanidin"", ""3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium"", '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl hexopyranoside', '1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-', '27661-36-5', 'Cyanidin-3-O-galactoside (chloride)', 'Idaein chloride', 'Idein chloride', 'Ideanin', 'Idein', 'Ideain', 'CYANIDIN-3-GALACTOSIDE CHLORIDE', 'Cyanidin 3-O-galactoside chloride', 'Cyanidin-3-O-galactoside chloride', 'Cyanidin 3-galactoside chloride', 'cyanidin-3-o-galactoside', 'Cyanidin chloride 3-galactoside [MI]', 'CHEBI:37664', 'FC7L938Y12', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride', ""3-(Galactosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride"", 'cyanidin 3-O-beta-D-galactoside chloride', '(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride', ""3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride"", '27214-71-7', 'UNII-FC7L938Y12', 'Cyanidin 3-O-beta-galactopyranoside chloride', 'Cyanidin 3-O-beta-D-Galactopyranoside Chloride', 'Idaein chloride, HPLC Grade', 'Cyanidin galactoside; Cyanindin-3-Gal; Idaein; Ideain; Ideanin', 'SCHEMBL316825', 'CHEMBL591992', 'HY-N4142', 'Idaein chloride, >=90% (HPLC)', 'Idaein chloride, analytical standard', 'MFCD00270387', 'AKOS025311473', '1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-d-galactopyranosyloxy)-5,7-dihydroxy-, chloride', 'AC-34781', 'AS-78164', 'CS-0032217', 'Cyanidin 3-O- beta -D-Galactopyranoside Chloride', 'W-202159', 'CYANIDIN 3-O-.BETA.-GALACTOPYRANOSIDE CHLORIDE', 'CYANIDIN 3-O-.BETA.-D-GALACTOPYRANOSIDE CHLORIDE', '1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-, CHLORIDE', '1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-, chloride (1:1)', '1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(ss-D-galactopyranosyloxy)-5,7-dihydroxy-, chloride (1:1)', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)chromenylium chloride', 'Ideain (chloride)', 'Cyanidin 3-O-galactoside', 'Cyanidin-3-O-galactoside (chloride)', '27661-36-5']"	449.107838	-2.73849	positive	mcebio	pluskal_mce_1D3_H7_id
DJTINRHPPGAPLD-DHDCSXOGSA-N	DJTINRHPPGAPLD	O=C(O)c1ccc(C=C2SC(=S)N(Cc3cc(C(F)(F)F)ccc3)C2=O)cc1	O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cc(C(F)(F)F)ccc3)C2=O)cc1	CY-09	['CY-09', '1073612-91-5', 'CHEMBL488823', 'CID 44561595', '4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)benzyl]thiazolidin-5-ylidene]methyl]benzoicAcid', '4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid', 'ylidene)methyl)benzoic acid', 'SCHEMBL22469940', 'GTPL10057', 'DJTINRHPPGAPLD-DHDCSXOGSA-N', '(Z)-4-((4-Oxo-2-thioxo-3-(3- (trifluoromethyl)benzyl)thiazolidin-5- ylidene)methyl)benzoic acid', '4-{[(5Z)-4-oxo-2-sulfanylidene-3-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazolidin-5-ylidene]methyl}benzoic acid', 'EX-A2594', 'YSB61291', 'BDBM50544988', '(trifluoromethyl)benzyl)thiazolidin-5-', 'AKOS037515537', 'CS-8057', '(Z)-4-((4-Oxo-2-thioxo-3-(3-', 'HY-103666', '(Z)-4-((4-Oxo-2-thioxo-3-(3-(trifluoromethyl)benzyl)thiazolidin-5-ylidene)methyl)benzoic acid', 'CY09', 'CY-09', 'CY-09', '1073612-91-5']	423.02107	4.586160000000002	negative	mcebio	pluskal_mce_1D3_H7_id
KXWKSWRGZLZHEF-WERHYGNASA-N	KXWKSWRGZLZHEF	NC(=O)CCC(N)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O	NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	Gln-AMS	"['Gln-AMS', '209543-57-7', ""5'-o-[n-(l-glutaminyl)-sulfamoyl]adenosine"", 'QSI', 'SCHEMBL5063184', 'CHEMBL1163072', ""5'-O-(L-glutaminylsulfamoyl)adenosine"", 'AKOS040733256', ""5'-O-[N-(l-glutaminyl)sulfamoyl]adenosine"", 'HY-112861', 'CS-0067152', 'G16482', 'Q27464784', 'J3.509.207B', ""5'-O-[[(L-Glutaminyl)amino]sulfonyl]-adenosine"", 'Gln-AMS (TFA)', 'Gln-AMS TFA', 'HY-112861A', 'MS-30503', 'CS-0081279', 'Gln-AMS TFA (209543-57-7 free base)', 'F82326', 'Gln-AMS', 'Gln-AMS (TFA)', None]"	474.128131	-4.810929999999996	both	mcebio	pluskal_mce_1D3_H7_id
DTGKSKDOIYIVQL-WEDXCCLWSA-N	DTGKSKDOIYIVQL	CC1(C)C2CCC1(C)C(O)C2	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2	(+)-Borneol	"['(+)-Borneol', 'Borneol', '464-43-7', 'd-Borneol', 'Camphol', '507-70-0', 'Isoborneol', '2-Hydroxybornane', '2-Camphanol', '2-Hydroxycamphane', '(1R,2S,4R)-Borneol', '2-Bornanol, endo-', '2-endo-Bornyl alcohol', 'Camphane, 2-hydroxy-', 'FEMA No. 2157', 'Hechenglongnao', 'Borneol, (+)-', 'DL-Isoborneol', '(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol', 'Borneol, dl-', 'UNII-M89NIB437X', 'Borneolum syntheticum', 'Bornyl alcohol', 'CCRIS 7300', 'HSDB 946', 'M89NIB437X', 'DL-Borneol', 'EINECS 208-080-0', 'Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1R,2S,4R)-', 'Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1R,2S,4R)-rel-', '8D24LWT4FK', 'Borneocamphor', 'Bingpian', 'Borneo camphor', 'endo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol', 'Sumatra camphor', 'endo-Borneol', 'AI3-00116', '2-Hydroxy-1,7,7-trimethylnorbornane, endo-', 'BORNEOL, (+/-)-', 'BICYCLO(2.2.1)HEPTAN-2-OL, 1,7,7-TRIMETHYL-, endo-', 'CHEBI:15393', 'NSC 60223', '1,7,7-Trimethyl-bicyclo(2.2.1)heptan-2-ol, endo-', 'BORNEOL (MART.)', 'BORNEOL [MART.]', '124-76-5', '(1R-endo)-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol', 'Endo-2-camphanol', 'Malayan camphor', 'Baros camphor', 'trans-Borneol', 'Bhimsaim camphor', 'NSC-60223', '(1R,2S,4R)-rel-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol', 'D-(+)-Borneol', 'Endo-2-hydroxycamphane', 'Dryobalanops camphor', '(+-)-borneol', 'BORNEOL, D-', 'UNII-8D24LWT4FK', '(1R-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol', 'Dexborneol', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1R,2S,4R)-rel-', 'CCRIS 6550', 'MFCD00066427', 'MFCD00074821', 'Borneol (contains ca. 20% Isoborneol)', '(+)-Borneol 100 microg/mL in Methanol', 'EINECS 207-352-6', 'endo-2-Hydroxy-1,7,7-trimethylnorbornane', 'UN1312', '(-) Borneol', 'Varicose Veins Patch', 'D-CAMPHANOL', 'BRN 2038056', '(+)?-?Borneol', 'BORNEOL D-FORM', 'BORNEOL [FHFI]', 'BORNEOL [HSDB]', 'BORNEOL [INCI]', 'BORNEOL [FCC]', 'Enokon Pain relief patch', 'BORNEOL [MI]', 'BORNEOL [WHO-DD]', '(+)-Borneol, 97%', 'D-BORNEOL [WHO-DD]', 'SCHEMBL56713', 'BORNEOL D-FORM [MI]', '4-06-00-00281 (Beilstein Handbook Reference)', 'endo-1,7,7-Trimethylbicyclo', 'CHEMBL486208', 'GTPL6413', 'DTXSID2058700', 'DTXSID3052143', 'REL-(1S,2R,4S)-1,7,7-TRIMETHYLBICYCLO(2.2.1)HEPTAN-2-OL', 'BDBM36265', 'HY-N1368A', '(+)-Borneol, analytical standard', 'DTGKSKDOIYIVQL-WEDXCCLWSA-N', 'BORNEOLUM SYNTHETICUM [CHP]', 'ENDO-(+-)-BORNAN-2-OL', 'Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1R-endo)-', 'CCG-36088', 'AKOS016004136', 'CS-7758', 'Borneol [UN1312]  [Flammable solid]', 'BS-42578', 'FEMA NO. 2157, (+)-', 'BORNEOL (CONSTITUENT OF BLACK PEPPER)', 'NS00080677', 'EN300-84951', 'D96054', 'Pain relief patch-acupoint pressure stimulation', 'Q412435', 'BORNEOL (CONSTITUENT OF BLACK PEPPER) [DSC]', 'Q-100570', 'Enokon Pain relief patch-acupoint pressure stimulation', 'F0001-1255', 'Z1255372631', '(1R,3S,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol', '(1R,4R,6S)-1,7,7-trimethylbicyclo[2.2.1]heptan-6-ol', ""Flavor and Extract Manufacturers' Association Number 2157"", '2-borneol', 'A14485', '(+)-Borneol', '(+)-Borneol', '464-43-7']"	154.135765	2.1935	missing	mcebio	pluskal_mce_1D3_H7_id
JDDUQGRUPLKDNT-IDTAVKCVSA-N	JDDUQGRUPLKDNT	CC(C)CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O	CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	SIBA	"['SIBA', '35899-54-8', ""5'-ISOBUTYLTHIO-5'-DEOXYADENOSINE"", '(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol', ""5'-S-Isobutylthioadenosine"", ""5'-Deoxy-5'-S-isobutyladenosine"", ""5'-S-Isobutyl-5'-deoxyadenosine"", '(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-((isobutylthio)methyl)tetrahydrofuran-3,4-diol', ""5'-deoxy-5'-S-isobutylthioadenosine"", ""Adenosine, 5'-S-(2-methylpropyl)-5'-thio-"", 'CHEMBL427359', 'SCHEMBL2116144', 'BDBM82524', 'DTXSID10957314', 'PDSP1_001035', 'PDSP2_001019', 's2971', 'AKOS030526790', 'CS-5062', 'BS-16619', 'HY-18684', 'CAS_35899-54-8', 'DB-253435', 'D71046', '9-[5-S-(2-Methylpropyl)-5-thiopentofuranosyl]-9H-purin-6-amine', '(2R,3R,4S,5S)-2-(6-AMINOPURIN-9-YL)-5-{[(2-METHYLPROPYL)SULFANYL]METHYL}OXOLANE-3,4-DIOL', ""5'-Deoxy-5'-isobutylthioadenosine"", ""5'-Isobutylthioadenosine; 5'-Deoxy-5'-isobutylthioadenosine"", 'SIBA', 'SIBA', '35899-54-8']"	339.136511	-0.3921299999999992	both	mcebio	pluskal_mce_1D3_H7_id
BFDBKMOZYNOTPK-UHFFFAOYSA-N	BFDBKMOZYNOTPK	CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	Vonoprazan	['Vonoprazan', '881681-00-1', 'TAK-438 free base', 'Vonoprazan [INN]', 'Vonoprazan free base', 'TAK-438 (free base)', 'UNII-1R5L3J156G', 'Vonoprazan [USAN]', '1R5L3J156G', '1-(5-(2-Fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine', '881681-00-1 (free base)', '1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine', 'DTXSID20236869', '1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine', '1H-pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-', '1-[5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1h-pyrrol-3-yl]-n-methylmethanamine', '1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine', 'vonoprazanum', 'Voquezna&reg', 'VONOPRAZAN [MI]', 'Vonoprazan (USAN/INN)', 'Vonoprazan [USAN:INN]', 'VONOPRAZAN [WHO-DD]', 'SCHEMBL194487', 'CHEMBL2079130', 'GTPL11549', 'A02BC08', 'DTXCID00159360', 'Vonoprazan; TAK-438 free base', 'CHEBI:136048', 'BDBM394392', 'GLXC-25655', 'BCP13240', 'EX-A4002', 'WHO 9535', 'US10308605, Example 166', 'AKOS030632802', 'CS-5555', 'DB11739', 'SB16719', 'compound 13e [PMID: 22512618]', 'NCGC00386236-02', 'NCGC00386236-05', 'TAK-438;TAK 438;TAK438', 'AC-36443', 'DS-19419', 'HY-100007', 'NS00072113', 'D11784', 'G60973', 'EN300-7360476', 'Q27887191', '(5-(2-FLUOROPHENYL)-1-(PYRIDIN-3-YLSULFONYL)-1H-PYRROL-3-YL)-N-METHYLMETHANAMINE', '{[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine', '5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine', 'HKT', 'takecab', 'Vocinti', '4-(Methylaminomethyl)-2-(2-fluorophenyl)-1H-pyrrole-1-yl(3-pyridyl) sulfone', 'Vonoprazan', 'Vonoprazan', '881681-00-1']	345.094726	2.10286	positive	mcebio	pluskal_mce_1D3_H7_id
BUWBRTXGQRBBHG-RUXDESIVSA-N	BUWBRTXGQRBBHG	Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)C3CC3(F)F)n2)cn1	Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1	CHEMBL4747591	['CHEMBL4747591', '((S)-2,2-difluorocyclopropyl)(3-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone', '1883299-62-4', 'EX-A2762', 'BDBM50557482', 'PF-841', 's8804', 'AC-35605', 'TS-10639', 'HY-112708', 'CS-0062835', 'G16586', 'PF-06700841', '2140301-96-6', 'PF-06700841 (P-Tosylate)', 'PF-06700841 tosylate', 'Brepocitinib (P-Tosylate)', '[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;4-methylbenzenesulfonic acid', 'SCHEMBL20767478', 'PF-06700841 P-Tosylate', 'BCP29932', 'EX-A2761', 'HY-112708A', 'AC-35604', 'MS-30196', 'CS-0066286', '((S)-2,2-difluorocyclopropyl)(3-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone 4-methylbenzenesulfonate', 'CHEMBL4747591', 'PF-06700841 (P-Tosylate)', '2140301-96-6']	389.177565	0.6466699999999999	positive	mcebio	pluskal_mce_1D3_H8_id
MIFOMMKAVSCNKQ-HWIUFGAZSA-N	MIFOMMKAVSCNKQ	N#Cc1ccc(CC(=NNC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1	N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1	Metaflumizone	"['Metaflumizone', '139970-56-2', '(Z)-Metaflumizone', 'Metaflumizone, (Z)-', '139968-49-3', '298TMI336S', 'Metaflumizone (Z-isomer)', 'UNII-298TMI336S', '(E)-Metaflumizone', '1-[(Z)-[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea', 'Hydrazinecarboxamide, 2-(2-(4-cyanophenyl)-1-(3-(trifluoromethyl)phenyl)ethylidene)-N-(4-(trifluoromethoxy)phenyl)-, (2Z)-', 'BAS-320I', 'DTXSID6040373', '(2E)-2-[2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide; (E)-Metaflumizone', 'SCHEMBL1117478', 'CHEBI:81803', 'DTXCID60196514', 'MIFOMMKAVSCNKQ-HWIUFGAZSA-N', 'DTXSID501009397', 'Hydrazinecarboxamide, 2-[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]-N-[4-(trifluoromethoxy)phenyl]-', 'Tox21_303944', 'AKOS015909784', 'NCGC00357180-01', 'MS-29406', 'HY-116448', 'CAS-139968-49-3', 'CS-0065513', 'Metaflumizone 100 microg/mL in Acetonitrile', 'C18523', '(E)-Metaflumizone 100 microg/mL in Acetonitrile', 'J-007340', ""2'-[2-(4-Cyanophenyl)-1-(alpha,alpha,alpha-trifluoro-m-tolyl)ethylidene]-4-(trifluoromethoxy)carbanilohydrazide"", 'DTXSID90274051', '(E)-2-[2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide', 'Hydrazinecarboxamide, 2-2-(4-yanophenyl)-1-3-(trifluoromethyl)henyl]thylidene]--4-(trifluoromethoxy)henyl]-', 'Metaflumizone', 'Metaflumizone', '139968-49-3']"	506.117745	5.182320000000003	negative	mcebio	pluskal_mce_1D3_H8_id
HXIRTOCBJXONPW-XZMZPDFPSA-N	HXIRTOCBJXONPW	[N-]=[N+]=NC1(CO)OC2C(Oc3nc(=O)ccn32)C1O	[N-]=[N+]=N[C@]1(CO)O[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O	876707-99-2	"['876707-99-2', ""6H-Furo[2',3'"", 'CS-M1995', 'SCHEMBL14188218', 'BKB70799', 'AKOS040744324', ""6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-azido-2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, (2R,3S,3aS,9aR)-"", 'HY-77651', 'MS-23774', 'F85165', '(2R,4R,5S,6S)-4-azido-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.0?,?]dodeca-8,11-dien-10-one', 'Nucleoside-Analog-1', '876707-99-2', 'Nucleoside-Analog-1', '876707-99-2']"	267.060368	-0.6696200000000001	both	mcebio	pluskal_mce_1D3_H8_id
VSUDRCZPHWUXEW-UHFFFAOYSA-N	VSUDRCZPHWUXEW	COc1c(-c2c3ccc(S(=O)(=O)Nc4nccs4)cc3ncn2)ccc(C(F)(F)F)c1	COc1c(-c2c3ccc(S(=O)(=O)Nc4nccs4)cc3ncn2)ccc(C(F)(F)F)c1	AM-2099	['AM-2099', '1443373-17-8', '4-(2-methoxy-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)quinazoline-7-sulfonamide', 'AM2099', 'CHEMBL3687538', 'SCHEMBL15010164', 'BDBM154245', 'EX-A1386', 'AKOS032960449', 'AM2099?', 'CS-6894', '4-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinazoline-7-sulfonamide', 'MS-28593', 'DB-137129', 'HY-100727', 'G16020', 'US9012443, 261', 'AM-2099', 'AM-2099', '1443373-17-8']	466.038117	2.7673200000000007	both	mcebio	pluskal_mce_1D3_H8_id
RBWNFHXBUDPAIO-UHFFFAOYSA-N	RBWNFHXBUDPAIO	CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	188343-77-3	['188343-77-3', 'MBP146-78', 'Pyridine, 4-[2-(4-fluorophenyl)-5-(1-methyl-4-piperidinyl)-1H-pyrrol-3-yl]-', '4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine', 'CHEMBL190228', 'MMV688703', '4-(2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl)pyridine', '4-[2-(4-Fluorophenyl)-5-(1-methylpiperidine-4-yl)-1H-pyrrol-3-yl]pyridine', 'SCHEMBL3290870', 'DTXSID30333333', 'BCP29592', 'EX-A1848', 'BDBM50168171', 'AKOS028111430', 'CS-6482', 'AC-36209', 'AS-73222', 'HY-101525', 'F85529', 'SR-05000022635', 'MBP14678;MBP 146-78;MBP 14678', 'SR-05000022635-1', '4-[2-(4-fluorophenyl)-5-(1-methyl-4-piperidyl)-1H-pyrrol-3-yl]pyridine', '4-[2-(4-Fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine', '2-(4-Fluorophenyl)-3-(4-pyridinyl)-5-(1-methylpiperidine-4-yl)-1H-pyrrole', '188343-77-3', 'MBP146-78', '188343-77-3']	335.179776	3.877250000000002	both	mcebio	pluskal_mce_1D3_H8_id
UOZVVPXKJGOFIG-UHFFFAOYSA-N	UOZVVPXKJGOFIG	CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21	CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21	Takinib	['Takinib', '1111556-37-6', 'EDHS-206', '3-N-(1-propylbenzimidazol-2-yl)benzene-1,3-dicarboxamide', 'Z56NTB3YHJ', 'N1-(1-Propyl-1H-benzo[d]imidazol-2-yl)isophthalamide', 'MFCD11822633', '1,3-Benzenedicarboxamide, N1-(1-propyl-1H-benzimidazol-2-yl)-', '1-N-(1-propyl-1H-1,3-benzodiazol-2-yl)benzene-1,3-dicarboxamide', 'N1-(1-Propyl-1H-benzimidazol-2-yl)-1,3-benzenedicarboxamide', 'UNII-Z56NTB3YHJ', 'GTPL9655', 'SCHEMBL20063046', 'SCHEMBL21294609', 'EX-A1648', 'NSC789624', 's8663', 'AKOS037515558', 'CCG-267729', 'CS-8123', 'NSC-789624', 'AC-35492', 'MS-24780', 'SY251736', 'HY-103490', 'N17080', 'EN300-1608353', 'A928060', 'N-(1-Propyl-1H-benzo[d]imidazol-2-yl)isophthalamide', 'Z332866662', 'N1-(1-propyl-1,3-benzodiazol-2-yl)benzene-1,3-dicarboxamide', '(E)-N1-(1-Propyl-1H-benzo[d]imidazol-2(3H)-ylidene)isophthalamide', 'N1-(1-propyl-1H-1,3-benzodiazol-2-yl)benzene-1,3-dicarboxamide', 'A16960', 'Takinib', 'Takinib', '1111556-37-6']	322.142976	1.87905	both	mcebio	pluskal_mce_1D3_H8_id
KWZUDGWKTNIKJY-UHFFFAOYSA-N	KWZUDGWKTNIKJY	O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)cc1	O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)cc1	Glutaminase-IN-1	['Glutaminase-IN-1', '2247127-79-1', 'CHEMBL4469040', 'N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide', 'BDBM50517275', 'AKOS040733271', 'HY-114334', 'CS-0083090', 'G16519', 'CB839 derivative', 'Glutaminase-IN-1', 'Glutaminase-IN-1', '2247127-79-1']	619.105794	2.10253	both	mcebio	pluskal_mce_1D3_H8_id
OAUKGFJQZRGECT-UUOKFMHZSA-N	OAUKGFJQZRGECT	Nc1c2nnn(C3OC(CO)C(O)C3O)c2ncn1	Nc1c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1	8-Azaadenosine	['8-Azaadenosine', '10299-44-2', 'NSC 72961', '(2R,3R,4S,5R)-2-(7-Amino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'CHEBI:2310', '(2R,3R,4S,5R)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3R,4S,5R)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '8-Aza-adenosine', '3-beta-D-Ribofuranosyl-3H-1,2,3-triazolo(4,5-d)pyrimidin-7-amine', '3H-v-Triazolo(4,5-d)pyrimidine, 7-amino-3-beta-D-ribofuranosyl-', 'SCHEMBL115636', 'CHEMBL174661', 'OAUKGFJQZRGECT-UUOKFMHZSA-N', '3H-1,2,3-Triazolo(4,5-d)pyrimidin-7-amine, 3-beta-D-ribofuranosyl-', 'AKOS030530872', 'BS-49010', 'PD124471', 'HY-115686', 'CS-0120652', 'E78375', 'Q27105620', 'Z2417560404', '3-?-D-Ribofuranosyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-amine', '3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine,3-b-D-ribofuranosyl-', '3H-v-Triazolo[4,5-d]pyrimidine,7-amino-3-beta-D- ribofuranosyl-', '7-amino-3-beta-D-ribofuranosyl-3H-1,2,3-triazolo[4,5-d]pyrimidine', '7-amino-3-beta-D-ribofuranosyl-(3H)-1,2,3-triazolo[4,5-d]pyrimidine', '(2R,3R,4S,5R)-2-{7-amino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol', '8-Azaadenosine', '8-Azaadenosine', '10299-44-2']	268.092003	-3.39403	missing	mcebio	pluskal_mce_1D3_H8_id
AIZGBPJAKQNCSD-UHFFFAOYSA-N	AIZGBPJAKQNCSD	NC(C(=O)O)c1c[nH]c2ccccc12	NC(C(=O)O)c1c[nH]c2ccccc12	D,L-3-Indolylglycine	['D,L-3-Indolylglycine', '6747-15-5', '2-amino-2-(1H-indol-3-yl)acetic Acid', 'DL-3-Indolylglycine', '2-(Indole-3-yl)glycine', 'Amino-(1h-indol-3-yl)-acetic acid', 'alpha-Amino-1H-indole-3-acetic acid', '1052209-46-7', 'AMINO(1H-INDOL-3-YL)ACETIC ACID', 'Amino-(1h-indol-3-yl)acetic acid', 'MFCD06858424', 'AMINO-(1H-INDOLE-3-YL)-ACETIC ACID', 'amino(indol-3-yl)acetic acid', 'SCHEMBL1349263', 'alpha-Aminoindole-3-acetic Acid', '-Amino-1H-indole-3-acetic acid', 'AIZGBPJAKQNCSD-UHFFFAOYSA-N', 'MFCD00189395', 'AKOS006274431', 'AB04492', 'AB05546', 'AB30485', 'CS-5604', '(S)-2-Amino-2-(3-indolyl)acetic Acid', 'MS-23025', 'SY294610', 'DB-350969', 'HY-100217', 'A50312', 'EN300-658943', '(R)-AMINO-(1H-INDOL-3-YL)-ACETIC ACID', 'A915827', 'methyl2-[(2S)-3-oxo-2,4,5,6-tetrahydropyrazin-2-yl]acetate', 'a-Amino-1H-indole-3-acetic acid', 'FT-0670340', 'D,L-3-Indolylglycine', 'DL-3-Indolylglycine', '6747-15-5']	190.074228	0.7691699999999997	missing	mcebio	pluskal_mce_1D3_H8_id
AMWPZASLDLLQFT-JJNLEZRASA-N	AMWPZASLDLLQFT	NCC(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O	NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	GlyRS-IN-1	"['GlyRS-IN-1', '112921-11-6', ""5'-O-(Glycylsulfamoyl)adenosine"", '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminoacetyl)sulfamate', 'GSAd', 'G5A', 'Glycine sulfamoyl adenosine', 'SCHEMBL5666889', 'CHEMBL1163073', 'BDBM18138', 'NSC789934', 'AKOS040733282', '5-O-[N-(L-glycyl)sulfamoyl]adenosine', 'NSC-789934', 'MS-26885', 'PD102504', 'HY-108940', 'CS-0032270', 'F82174', 'Q27460558', 'Adenosine,5invertedexclamationmarka-[(aminoacetyl)sulfamate]', 'Adenosine, 5 inverted exclamation marka-[(aminoacetyl)sulfamate]', '2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]ethan-1-one', ""5'-O-[(Glycylamino)sulfonyl]adenosine"", 'GlyRS-IN-1', 'GlyRS-IN-1', '112921-11-6']"	403.091017	-4.4450299999999965	both	mcebio	pluskal_mce_1D3_H8_id
NYIZXMGNIUSNKL-UHFFFAOYSA-N	NYIZXMGNIUSNKL	CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O	CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O	Dipyrocetyl	['Dipyrocetyl', '486-79-3', '2,3-Diacetoxybenzoic acid', '2,3-diacetyloxybenzoic acid', 'Dipyrocetylum', '2,3-Bis(acetyloxy)benzoic acid', '2,3-Dihydroxybenzoic acid diacetate', 'NSC-758212', 'DIACETYLSALICYLIC ACID', 'EF5UVE254C', 'DTXSID9045976', 'Movirene', 'Pyrocat', 'Tosiben', 'Dipyrocetyl (INN)', 'NCGC00095316-01', 'DIPYROCETYL [INN]', 'Dipirocetilo', 'Dipyrocetyl [INN:DCF]', 'Dipyrocetylum [INN-Latin]', 'Dipirocetilo [INN-Spanish]', 'Benzoic acid, 2,3-bis(acetyloxy)-', 'EINECS 207-641-7', 'UNII-EF5UVE254C', 'U.C.B. 5080', 'UCB 5080', 'Spectrum_001753', 'SpecPlus_000837', 'DIPYROCETYL [MI]', '2,3-Diacetoxybenzoicacid', 'Spectrum2_000417', 'Spectrum3_001754', 'Spectrum4_000218', 'Spectrum5_001049', 'SCHEMBL26164', 'BSPBio_003488', 'DIPYROCETYL [WHO-DD]', 'KBioGR_000855', 'KBioSS_002233', 'DivK1c_006933', 'SPBio_000374', 'o-Pyrocatechuic acid, diacetate', 'CHEMBL1451173', 'DTXCID7025976', 'KBio1_001877', 'KBio2_002233', 'KBio2_004801', 'KBio2_007369', 'KBio3_002708', 'CHEBI:107635', 'NYIZXMGNIUSNKL-UHFFFAOYSA-N', 'Pharmakon1600-01503032', 'HY-B1179', 'Tox21_111504', 'CCG-39955', 'NSC758212', 'AKOS022660241', 'CS-4788', 'DB13839', 'NSC 758212', 'NCGC00095316-02', 'BS-48970', 'CAS-486-79-3', 'NS00031815', 'D07290', 'D81884', 'AB00052432_02', 'SR-01000872730', 'Q5280140', 'SR-01000872730-1', 'BRD-K47608922-001-02-1', 'MFCD00867838', 'Dipyrocetyl', 'Dipyrocetyl', '486-79-3']	238.047738	0.2558700000000002	missing	mcebio	pluskal_mce_1D3_H9_id
LUKZNWIVRBCLON-GXOBDPJESA-N	LUKZNWIVRBCLON	CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	Ciclesonide	"['Ciclesonide', 'Alvesco', 'Omnaris', '126544-47-6', 'Zetonna', 'RPR251526', 'RPR 251526', 'RPR-251526', 'DTXSID9046659', 'Ciclesonide (Standard)', 'UNII-S59502J185', '(R)-11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with cyclohexanecarboxaldehyde, 21-isobutyrate', 'BI54903', '141845-82-1', 'DTXCID7026659', 'S59502J185', 'Ciclesonide [INN]', 'CICLESONIDE (MART.)', 'CICLESONIDE [MART.]', '[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate', '[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-6-Cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate', 'Pregna-1,4-diene-3,20-dione, 16,17-(((R)-cyclohexylmethylene)bis(oxy))-11-hydroxy-21-(2-methyl-1-oxopropoxy)-, (11beta,16alpha)-', 'Pregna-1,4-diene-3,20-dione, 16,17-((cyclohexylmethylene)bis(oxy))-11-hydroxy-21-(2-methyl-1-oxopropoxy)-, (11beta,16alpha(R))-', 'CICLESONIDE (EP MONOGRAPH)', 'CICLESONIDE [EP MONOGRAPH]', 'Osonase', 'Osonide', 'Omnair', 'Alvesco HFA', 'Omnaris HFA', 'Alvesco (TN)', 'Omnaris (TN)', 'Ciclesonide [USAN:INN]', 'ciclesonidum', 'Ciclesonida', 'BTR-15K', 'Ciclesonide (JAN/USAN/INN)', 'BTR-15', 'TBN-15', 'Aservo EquiHaler', 'NCGC00167484-01', 'Alvesco 80', 'Zetonna (TN)', 'Alvesco, Ciclesonide', 'BYK-20426', 'Alvesco 160', 'BY-9010', 'KS-1165', 'CICLESONIDE [MI]', 'CICLESONIDE [JAN]', 'CICLESONIDE [USAN]', 'CICLESONIDE [VANDF]', 'SCHEMBL3688', 'CICLESONIDE [WHO-DD]', 'B-9207-015', 'GTPL7469', 'el-87-6', 'CHEMBL2040682', 'CHEBI:31397', 'Ciclesonide, >=98% (HPLC)', 'HY-B0625R', 'CICLESONIDE [ORANGE BOOK]', 'R01AD13', 'R03BA08', 'WLZ3795', 'LUKZNWIVRBCLON-GXOBDPJESA-N', 'HMS3714N07', 'EX-A4195', 'HY-B0625', 'Tox21_112486', 'BDBM50247997', 's4646', 'AKOS015994702', 'AC-1330', 'CCG-269962', 'DB01410', 'NCGC00167972-01', 'Ciclesonide 100 microg/mL in Acetonitrile', 'C3701', 'CAS-141845-82-1', 'CS-0694790', 'NS00006507', 'C72110', 'D01703', 'A899067', 'EN300-19766990', 'SR-01000942227', 'Q5119448', 'SR-01000942227-1', 'Ciclesonide, European Pharmacopoeia (EP) Reference Standard', '(11?,16?)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)pregna-1,4-diene-3,20-dione', '(11beta,16alpha)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)pregna-1,4-diene-3,20-dione', '16alpha,17-((1R)-Cyclohexylmethylidenedioxy)-11beta,21-dihydroxypregna-1,4-diene-3,20-dione 21-(2-methylpropionate)', ""2-((6aR,6bS,7S,8aS,8bS,10R,11aR,12aS,12bS)-10-cyclohexyl-7-hydroxy-6a,8a-dimethyl-4-oxo-1,2,4,6a,6b,7,8,8a,11a,12,12a,12b-dodecahydro-8bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl)-2-oxoethyl isobutyrate"", '2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl 2-methylpropanoate', ""2-[(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-4a,6a-dimethyl-2-oxo-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-phenanthro[1',2':1,2]cyclopenta[3,4-d][1,3]dioxol-6b-yl]-2-oxoethyl 2-methylpropanoate"", ""2H-Naphth (2',1':4,5) indeno (1,2-d) (1,3) dioxole, pregna-1,4-diene-3,20-dione deriv."", 'PREGNA-1,4-DIENE-3,20-DIONE, 16,17-(((R)-CYCLOHEXYLMETHYLENE)BIS(OXY))-11-HYDROXY-21-(2-METHYL-1-OXOPROPOXY)-, (11.BETA.,16.ALPHA.)', 'PREGNA-1,4-DIENE-3,20-DIONE, 16,17-(((R)-CYCLOHEXYLMETHYLENE)BIS(OXY))-11-HYDROXY-21-(2-METHYL-1-OXOPROPOXY)-, (11beta,16alpha)', '(11?,16?)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)-pregna-1,4-diene-3,20-dione', 'AC1MIWNR', 'Ciclesonide', 'Ciclesonide', '126544-47-6']"	540.308704	4.703900000000005	both	mcebio	pluskal_mce_1D3_H9_id
WKRLQDKEXYKHJB-HFTRVMKXSA-N	WKRLQDKEXYKHJB	CC12CCC3C(=CCc4c3ccc(O)c4)C1CCC2=O	C[C@]12CC[C@H]3C(=CCc4c3ccc(O)c4)[C@@H]1CCC2=O	equilin	['equilin', '474-86-2', '7-Dehydroestrone', 'Dihydroequilenin', '3-HYDROXYESTRA-1,3,5(10),7-TETRAEN-17-ONE', 'Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy-', '1,3,5,7-Estratetraen-3-ol-17-one', 'Equilin [USP]', 'NSC-10971', 'MLS000028624', '(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one', 'DTXSID7047433', 'CHEBI:42309', '08O86EX0J4', 'Equilin (USP)', 'SMR000058656', '3-hydroxy-estra-1,3,5(10),7tetraen-17-one', 'UNII-08O86EX0J4', 'CCRIS 9074', 'CAS-474-86-2', 'Equilin; 1,3,5,7-Estratetraen-3-ol-17-one; 3-Hydroxyestra-1,3,5(10),7-tetraen-17-one; 7-Dehydroestrone; NSC 10971; Estrogens conjugated Impurity J', 'Prestwick_219', 'EINECS 207-488-6', 'NSC 10971', 'BRN 2624302', 'Opera_ID_780', 'EQUILIN [MI]', 'EQUILIN [MART.]', 'Prestwick0_000850', 'Prestwick1_000850', 'Prestwick2_000850', 'Prestwick3_000850', 'EQUILIN [USP-RS]', 'EQUILIN [WHO-DD]', '3-Hydroxyoestra-1,3,5(10),7-tetraen-17-one', 'BSPBio_000839', '4-08-00-01366 (Beilstein Handbook Reference)', 'MLS001148117', 'SCHEMBL124758', 'SPBio_002760', 'BPBio1_000923', 'CHEMBL323533', 'EQUILIN [USP MONOGRAPH]', 'DTXCID5027433', 'HMS1570J21', 'HMS2097J21', 'HMS2233A16', 'HMS3714J21', 'HY-B1176', 'NSC10971', 'Tox21_302641', '1,5,7-Estratetraen-3-ol-17-one', 'BDBM50423544', 'LMST02010026', 'AKOS024285096', 'CCG-220850', 'CS-4786', 'DB02187', 'NCGC00179406-01', 'NCGC00256728-01', 'MS-23795', 'Equilin, VETRANAL(TM), analytical standard', 'NS00009153', '3-Hydroxyestra-1,5(10),7-tetraen-17-one', 'WLN: L E5 B666 FV JUTTT&J E1 OQ', 'D04041', 'F85251', 'S00287', '3-hydroxy-estra-1,3,5(10), 7-tetraen-17-one', '3-hydroxy-estra-1,3,5(10),7-tetraen-17-one', 'Estra-1,5(10),7-tetraen-17-one, 3-hydroxy-', 'SR-01000721841', 'Q5384492', 'SR-01000721841-2', 'BRD-K04046242-001-03-6', 'Equilin, European Pharmacopoeia (EP) Reference Standard', 'Equilin, United States Pharmacopeia (USP) Reference Standard', '(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,13,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17(14H)-one', '(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro- 6H-cyclopenta[a]phenanthren-17-one', 'Equilin; 7-Dehydroestrone; 3-Hydroxy-1,3,5(10),7-estratetraen-17-one; 1,3,5(10),7-Estratetraen-3-ol-17-one', 'equilin', 'Equilin', '474-86-2']	268.14633	3.1656700000000013	missing	mcebio	pluskal_mce_1D3_H9_id
TUXHHVJPGQUPCF-UHFFFAOYSA-N	TUXHHVJPGQUPCF	CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1	CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1	Spiculisporic acid	['Spiculisporic acid', '4,5-Dicarboxy-gamma-pentadecanolactone', '469-77-2', 'Spiculesporic acid', '2-(1-carboxyundecyl)-5-oxooxolane-2-carboxylic acid', 'MLS003115257', '65759-98-0', 'NSC244387', '4,5-dicarboxy-4-pentadecanolide', '2-(1-carboxyundecyl)-5-oxotetrahydrofuran-2-carboxylic acid', 'SPICULISPORICACID', 'NSC-244387', '4,5-Dicarboxy-|A-pentadecanolactone', 'SCHEMBL3146152', 'CHEMBL2007424', 'DTXSID70859380', 'MFCD00059059', 'AKOS037515501', 'CCG-267792', 'NCI60_001952', 'SMR001830839', 'D1963', 'S5127', 'D89957', 'Q15427853', '2-Carboxy-ALPHA-decyltetrahydro-oxo-2-furanacetic acid', '2-(1-Carboxyundecyl)-5-oxotetrahydro-2-furancarboxylic acid #', 'FT-0702758', '2-Carboxy-alpha-decyl-5-oxotetrahydrofuran-2-acetic acid', 'Spiculisporic acid', 'Spiculisporic acid', '469-77-2']	328.188589	3.378400000000001	both	mcebio	pluskal_mce_1D3_H9_id
HXTJSSXEGZMAEH-UHFFFAOYSA-O	HXTJSSXEGZMAEH	COc1c(-[n+]2nc(-c3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3)nn2-c2ccc([N+](=O)[O-])cc2)ccc([N+](=O)[O-])c1	COc1c(-[n+]2nc(-c3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3)nn2-c2ccc([N+](=O)[O-])cc2)ccc([N+](=O)[O-])c1	WST-8 Sodium	['WST-8 Sodium', '5-(2,4-disulfophenyl)-3-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-2H-tetrazol-3-ium', 'SCHEMBL18812730', '2-(2-Methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-5-(2,4-disulfophenyl)-2H-tetrazole-3-ium', '3-(2-Methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-5-(2,4-disulfophenyl)-2H-tetrazole-3-ium', '2-(4-Nitrophenyl)-3-(2-methoxy-4-nitrophenyl)-5-(2,4-disulfonatophenyl)-2H-tetrazole-3-ium', '193149-74-5', 'WST-8', 'WST-8 Sodium', 'WST-8', '193149-74-5']	579.023474	-0.6702899999999963	positive	mcebio	pluskal_mce_1D3_H9_id
CFJMRBQWBDQYMK-UHFFFAOYSA-N	CFJMRBQWBDQYMK	CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1	CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1	carbetapentane	['carbetapentane', 'Pentoxyverine', '77-23-6', 'Pentoxyverin', 'Pentoxiverin', 'Atussil', 'U.C.B. 2543', '2-(2-(diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate', 'CHEMBL73234', 'DTXSID9022734', '2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate', '2-(Diethylaminoethoxy)ethyl 1-phenyl-1-cyclopentanecarboxylate', '2-(Diethylaminoethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate', '1-Phenylcyclopentane-1-carboxylic acid diethylaminoethoxyethyl ester', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate', '1-Phenylcyclopentanecarboxylic acid,2-(2-(diethylamino)ethoxy)ethyl ester', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl ester', 'Ethanol, 2-(2-(diethylamino)ethoxy)-, 1-phenylcyclopentanecarboxylate (ester)', 'Pentoxyverine (INN)', '32C726X12W', 'NCGC00024595-03', 'Pentoxiverinum', 'Sedotussin (TN)', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester', 'PENTOXYVERINE [INN]', 'DTXCID102734', 'Pentoxiverina', 'Pentoxiverine', 'Pentoxyverinum', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate', 'Pentoxyverine [INN:BAN]', '1-Phenyl-1-cyclopentanecarboxylate', 'CAS-77-23-6', 'Pentoxyverinum [INN-Latin]', 'Pentoxiverina [INN-Spanish]', 'HSDB 3299', 'UCB 2543', 'EINECS 201-014-1', 'BRN 2299701', 'PENTOXYVERINE (BASE)', 'Sedotussin', 'UNII-32C726X12W', 'Ethanol, 2-[2-(diethylamino)ethoxy]-, 1-phenylcyclopentanecarboxylate (ester)', 'CARBAPENTANE', 'Toclase (Salt/Mix)', 'Tuclase (Salt/Mix)', 'Spectrum_001366', 'Spectrum_001952', 'Tocris-0454', 'Sedotussin (Salt/Mix)', 'Prestwick0_000387', 'Prestwick1_000387', 'Prestwick2_000387', 'Prestwick3_000387', 'Spectrum2_001412', 'Spectrum3_000922', 'Spectrum4_001021', '1-Phenylcyclopentanecarboxylic acid 2-(2-diethylaminoethoxy)ethyl ester', 'CARBETAPENTANE [MI]', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-(2-(diethylamino)ethoxy)ethylester', 'PENTOXYVERINE [HSDB]', 'Lopac0_000313', 'SCHEMBL67879', 'BSPBio_000573', 'KBioGR_001541', 'KBioSS_001846', 'KBioSS_002506', 'cid_90010', 'CARBETAPENTANE [VANDF]', 'DivK1c_000356', 'PENTOXYVERINE [MART.]', 'SPBio_001484', 'SPBio_002494', 'PENTOXYVERINE [WHO-DD]', 'BPBio1_000631', 'BDBM94507', 'CHEBI:94484', 'KBio1_000356', 'KBio2_001846', 'KBio2_002498', 'KBio2_004414', 'KBio2_005066', 'KBio2_006982', 'KBio2_007634', 'KBio3_001924', 'NINDS_000356', 'Tox21_110909', '2,2-DIMETHYL-7-OCTENOICACID', 'PDSP1_001673', 'PDSP2_001656', '1-phenylcyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'AKOS015918339', 'Tox21_110909_1', 'CCG-204408', 'DB11186', 'SDCCGSBI-0050301.P004', 'IDI1_000356', 'NCGC00024595-01', 'NCGC00024595-02', 'NCGC00024595-04', 'NCGC00024595-05', 'NCGC00024595-06', 'NCGC00024595-08', 'NCGC00024595-15', 'MS-25033', 'SBI-0050301.P003', 'HY-134004', 'AB00053602', 'CS-0136428', 'NS00006529', 'S0869', 'D08334', 'F87719', 'AB00053602_09', 'EN300-18551609', 'Q174786', 'W-104325', 'BRD-K06181161-048-04-5', 'BRD-K06181161-048-07-8', '1-Cyclopentanecarboxylate, 2-(diethylaminoethoxy)ethyl-1-phenyl-', '2-[2-(Diemthylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate', '2-{[2-(diethylamino)ethyl]oxy}ethyl 1-phenylcyclopentanecarboxylate', '1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'citric acid;1-phenylcyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', '2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentane-1-carboxylate; 2-hydroxypropane-1,2,3-tricarboxylic acid', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-oxidanylpropane-1,2,3-tricarboxylic acid', '2-hydroxypropane-1,2,3-tricarboxylic acid;1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'DB-056191', 'FT-0603066', '23142-01-0', 'Carbetapentane (citrate)', 'Carbetapentane citrate', 'Pentoxyverine citrate', 'Loucarbate', 'Toclase', 'Pentoxiverine citrate', 'Carbetapentane citrate salt', '4SH0MFJ5HJ', 'NSC-757833', 'Pentoxyverine hydrogen citrate', 'Ethanol, 2-(2-(diethylamino)ethoxy)-, 1-phenylcyclopentanecarboxylate (ester) citrate', 'Toclase citrate', '2-(2-(Diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate citrate (1:1)', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl ester, citrate (1:1)', 'Carbetapentone citrate', '2-[2-(Diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate citrate', 'SR-01000075435', 'EINECS 245-449-5', 'UNII-4SH0MFJ5HJ', 'Carbetapentane citrate [NF]', 'Astomatop (TN)', '2-(2-(diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate 2-hydroxypropane-1,2,3-tricarboxylate', 'Prestwick_748', 'Caretapentane Citrate', 'MFCD00055697', 'Lopac-C-4662', 'Pentoxyverine citrate,(S)', '2-(2(Diethylamino)ethoxy)ethyl 1-phenyl-cyclopentanecarboxylate citrate (1:1)', '2-(2-(Diethylamino)ethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate dihydrogen citrate', 'MLS000859895', 'MLS002207180', 'SCHEMBL160096', 'SPECTRUM1501129', 'Pentoxyverine citrate (JP17)', 'CHEMBL1256696', 'CHEBI:31352', 'HMS501B18', 'DTXSID10177717', 'HMS1569M15', 'HMS1921H13', 'HMS2092F03', 'HMS2096M15', 'HMS2233B06', 'HMS3260P08', 'HMS3266A18', 'HMS3370A07', 'HMS3411M11', 'HMS3675M11', 'HMS3713M15', 'Pharmakon1600-01501129', 'CARBETAPENTANE CITRATE [MI]', 'PENTOXYVERINE CITRATE [JAN]', 'BCP13538', 'EX-A4861', 'HY-B1055', 'Tox21_500313', '2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate citrate', 'CCG-39029', 'NSC757833', 'CARBETAPENTANE CITRATE [VANDF]', 'PENTOXYVERINE CITRATE [MART.]', 'AKOS015899622', 'PENTOXYVERINE CITRATE [WHO-DD]', 'CS-4577', 'LP00313', 'NSC 757833', '1-Phenyl-cyclopentanecarboxylic acid 2-[2-(Diethylamino)ethoxy]ethyl ester citrate', 'NCGC00016128-01', 'NCGC00016128-02', 'NCGC00016128-03', 'NCGC00016128-04', 'NCGC00016128-05', 'NCGC00017090-01', 'NCGC00093760-01', 'NCGC00093760-02', 'NCGC00093760-03', 'NCGC00260998-01', 'AC-19682', 'AC-36723', 'AS-35372', 'BP166189', 'Diethyl(2-(2-((1-phenylcyclopentyl)formyloxy)ethoxy)ethyl)ammoniumdihydrogen 2-hydroxypropane-1,2,3-tricarboxylate', 'CAS-23142-01-0', 'DB-046085', 'EU-0100313', 'FT-0630493', 'C 4662', 'D01260', 'A839013', 'PENTOXYVERINE HYDROGEN CITRATE [EP MONOGRAPH]', 'SR-01000075435-1', 'SR-01000075435-3', 'SR-01000075435-5', 'SR-01000075435-7', 'SR-01000075435-8', 'W-107426', 'Q27260431', 'SR-01000075435-11', '2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentane carboxylate citrate', '1-Phenylcyclopentanecarboxylic acid 2-(2-diethylaminoethoxy)ethyl ester citrate', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylic acid', '2-hydroxypropane-1,2,3-tricarboxylic acid; 1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'carbetapentane', 'Carbetapentane (citrate)', '23142-01-0']	333.230394	3.345290000000001	positive	mcebio	pluskal_mce_1D3_H9_id
MULNCJWAVSDEKJ-UHFFFAOYSA-N	MULNCJWAVSDEKJ	Cn1c(=O)oc(=O)c2c1cc([N+](=O)[O-])cc2	Cn1c(=O)oc(=O)c2c1cc([N+](=O)[O-])cc2	1-methyl-7-nitroisatoic anhydride	['1-methyl-7-nitroisatoic anhydride', '73043-80-8', '7-nitro-1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione', '1-methyl-7-nitro-2H-3,1-benzoxazine-2,4(1H)-dione', '1M7', '1-methyl-7-nitro-3,1-benzoxazine-2,4-dione', '1-methyl-7-nitro-1H-benzo[d][1,3]oxazine-2,4-dione', '1-Methyl-7-nitroisatoicanhydride', 'SCHEMBL13508679', 'CHEBI:60343', 'MULNCJWAVSDEKJ-UHFFFAOYSA-N', 'DTXSID101299566', 'BCP30815', 'HY-D0913', 'YCA04380', 'MFCD18432729', 'AKOS027338109', 'AKOS040740981', 'CS-5251', 'ES-2014', 'PD063895', '1-Methyl-7-nitroisatoic anhydride (1M7)', 'DB-219998', 'F51360', 'A918313', 'Q27127200', '1-Methyl-7-nitro-2H-3,1-benzoxazine-2,4(1H)-dione pound>>7-nitro-1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione', '1M71M7', '1-methyl-7-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione', '1-methyl-7-nitroisatoic anhydride', '1-Methyl-7-nitroisatoic anhydride', '73043-80-8']	222.027671	1.3906499999999995	missing	mcebio	pluskal_mce_1D3_H9_id
DUCNNEYLFOQFSW-PMERELPUSA-N	DUCNNEYLFOQFSW	COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3(C)C(N)=O)cc1C	COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C	GSK864	['GSK864', '1816331-66-4', 'GSK 864', 'GSK-864', '(7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,3-c]pyridine-3,7-dicarboxamide', '(S)-1-(4-fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamide', 'compound 4 [PMID: 26436839]', 'GTPL8961', 'CHEMBL4565370', 'SCHEMBL23199920', 'EX-A4981', 'AKOS030524645', 'CS-6468', 'NCGC00480972-03', 'AC-36957', 'GSK864, >=98% (HPLC)', 'HY-19540', 'MS-30163', 'G15888', 'Q27077917', 'GSK864', 'GSK864', '1816331-66-4']	558.239082	2.44935	both	mcebio	pluskal_mce_1D3_H9_id
ZNXOKLWCOWOECF-UHFFFAOYSA-N	ZNXOKLWCOWOECF	COc1cc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)ccc1	COc1cc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)ccc1	150725-87-4	['150725-87-4', 'Ro 46-2005', 'Ro-46-2005', 'RO462005', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide', 'ro46-2005', '4-(tert-butyl)-N-(6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl)benzenesulfonamide', 'CHEMBL115951', 'Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-4-pyrimidinyl]-', '4-tert-butyl-N-{6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl}benzenesulfonamide', 'ZNXOKLWCOWOECF-UHFFFAOYSA-N', 'Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-4-pyrimidinyl)-', 'SCHEMBL2678965', 'DTXSID80164598', 'BCP17756', 'BDBM50105015', 'ZB0030', 'AKOS030526571', 'CS-5282', 'Ro 462005', '4-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-4-pyrimidinyl)benzenesulfonamide', '4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-4-pyrimidinyl)benzenesulfonamide', 'BS-15473', 'HY-19529', 'DB-090325', 'C72863', 'L008404', 'p-tert-butyl-N-[6-(2-hydroxy-ethoxy) -5-(m-methoxyphenoxy)-4-pyrimidinyl]benzenesulfonamide', '4-(4-tert-Butyl-pyrimidin-1-yl)-N-(2-hydroxy-ethoxy)-3-(3-methoxy-phenoxy)-benzenesulfonamide', '4-tert-Butyl-N-[6-(2-hydroxy-ethoxy)-5-(3-methoxy-phenoxy)-pyrimidin-4-yl]-benzenesulfonamide', '150725-87-4', 'Ro 46-2005', '150725-87-4']	473.162057	1.3539299999999996	both	mcebio	pluskal_mce_1D3_H9_id
KEQHJBNSCLWCAE-UHFFFAOYSA-N	KEQHJBNSCLWCAE	CC1=CC(=O)C(C(C)C)=CC1=O	CC1=CC(=O)C(C(C)C)=CC1=O	Thymoquinone	['Thymoquinone', '490-91-5', 'Thymoquinon', 'p-Cymene-2,5-dione', '2-Isopropyl-5-methyl-1,4-benzoquinone', 'p-Mentha-3,6-diene-2,5-dione', '2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)-', '2-Isopropyl-5-methylbenzoquinone', '2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione', '2-Isopropyl-5-methyl-p-benzoquinone', '2-Isopropyl-5-methylbenzo-1,4-quinone', '5-Isopropyl-2-methyl-1,4-benzoquinone', '2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione', 'NSC 2228', '2-Methyl-5-isopropyl-p-benzoquinone', 'CCRIS 7152', 'NSC-2228', 'EINECS 207-721-1', 'O60IE26NUF', '2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione', 'BRN 1939047', 'AI3-17758', 'NSC2228', '2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-', 'UNII-O60IE26NUF', '2-Methyl-5-isopropyl-1,4-benzoquinone', '2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione', 'CHEBI:113532', '5-Isopropyl-2-methyl-p-benzoquinone', '5-Isopropyl-2-methyl-2,5-Cyclohexadiene-1,4-dione', 'MFCD00001602', 'thymolquinone', 'Thymoil', '4hco', 'p-Mentha-3,5-dione', 'Spectrum_001237', 'SpecPlus_000457', 'Thymoquinone, >=98%', 'Spectrum2_000700', 'Spectrum3_001345', 'Spectrum4_001895', 'Spectrum5_000550', 'BSPBio_003129', 'KBioGR_002455', 'KBioSS_001717', 'DivK1c_006553', 'SCHEMBL542535', 'THYMOQUINONE [WHO-DD]', 'SPBio_000859', 'CHEMBL1672002', 'DTXSID9060079', 'KBio1_001497', 'KBio2_001717', 'KBio2_004285', 'KBio2_006853', 'KBio3_002349', 'Thymoquinone, analytical standard', '2-Methyl-5-iso-propylbenzoquinone', 'BDBM166686', 'BCP16946', 'HY-D0803', 'WLN: L6V DVJ B1 EY1&1', '2,4-dione, 5-isopropyl-2-methyl-', 'CCG-40027', 's4761', 'AKOS003368628', 'NCGC00178250-01', 'NCGC00178250-05', 'AS-11327', 'p-Mentha-3,6-diene-2,5-dione (8CI)', '2-Isopropyl-5-methylbenzo-1,4-quinone #', '2,4-dione, 2-methyl-5-(1-methylethyl)-', 'CS-0012226', 'NS00031853', 'T0795', 'EN300-264364', 'T72517', 'A827656', 'SR-05000002192', 'Q7799650', 'SR-05000002192-2', 'W-202869', 'BRD-K97566842-001-03-5', 'Thymoquinone; 2-isopropyl-5-methylbenzo-1,4-quinone', 'Z1255372388', '2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (F8)', '2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione, 9CI', 'ethyl 2-hydroxy-5-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate;Thymoquinon', 'InChI=1/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H', 'FT-0612708', 'Thymoquinone', 'Thymoquinone', '490-91-5']	164.08373	1.6669	missing	mcebio	pluskal_mce_1D3_H9_id
GOTMKOSCLKVOGG-OAHLLOKOSA-N	GOTMKOSCLKVOGG	CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1	CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1	87075-17-0	['87075-17-0', 'SCH-23390', 'SCH 23390', '(R)-2,3,4,5-Tetrahydro-8-chloro-3-methyl-5-phenyl-1H-3-benzazepin-7-ol', 'UNII-UGT5535REQ', '1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (R)-', '(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol', 'CHEMBL62', 'UGT5535REQ', 'Sch 23388', 'SCH23390', '(R)-8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol', '1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (5R)-', 'GOTMKOSCLKVOGG-OAHLLOKOSA-N', 'R-(+)-SCH-23390', 'Tocris-0925', 'Biomol-NT_000016', 'Lopac0_000456', 'BPBio1_001173', 'SCHEMBL2916216', 'SCH 23390 (R-enantiomer)', 'BDBM82247', 'CHEBI:92798', 'DTXSID40873376', 'PDSP1_000615', 'PDSP1_001523', 'PDSP2_000612', 'PDSP2_001507', '2,3,4,5-Tetrahydro-8-chloro-3-methyl-5-phenyl-1H-3-benzazepin-7-ol (R)-', 'CCG-204548', 'SCH 23390,R(+)', 'SDCCGSBI-0050441.P002', 'NCGC00024877-01', 'NCGC00024877-02', 'NCGC00024877-03', 'NCGC00024877-04', 'NCGC00024877-09', 'R-(+)-SCH 23390', 'CAS_87134-87-0', 'BRD-K45435259-001-01-6', 'BRD-K45435259-003-03-8', '1H-3-Benzazepin-7-ol, 2,3,4,5-tetrahydro-8-chloro-3-methyl-5-phenyl-, (R)-', '8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol(SCH 23390)', 'r-(+)-7-chloro-8-hydroxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1h-3-benzazepine', '125941-87-9', 'SCH-23390 (hydrochloride)', 'SCH 23390 HYDROCHLORIDE', 'R(+)-SCH-23390 hydrochloride', 'SCH-23390 hydrochloride', '(R)-(+)-Sch 23390 Hydrochloride', 'SCH23390 HCl', '4S8T3E2F4Z', 'R(+)SCH23390 hydrochloride', 'R-(+)-SCH23390 hydrochloride', 'R-(+)-SCH-23390 hydrochloride', '(5R)-8-Chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1H-3-benzazepin-7-ol hydrochloride', '125941-87-9 (HCl)', '1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, hydrochloride, (5R)-', '(R)-2,3,4,5-Tetrahydro-8-chloro-3-methyl-5-phenyl-1H-3-benzazepin-7-ol hydrochloride', '(R)-8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol hydrochloride', '(R)-(+)-7-Chloro-8-hydroxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride', 'SMR000326935', '87134-87-0', 'UNII-4S8T3E2F4Z', 'C17H18ClNO.HCl', 'EU-0100456', 'MLS000759024', 'MLS000860077', 'MLS001424251', 'SCHEMBL1774187', 'CHEMBL1256645', 'DTXSID9074484', 'R(+)-7-Chloro-8-hydroxy-3-', 'BCP20717', 'Tox21_500456', 'HB1643', 'HY-19545A', 'AKOS024458699', 'CCG-101196', 'CS-6480', 'LP00456', 'NC00446', 'NCGC00261141-01', 'AS-16912', 'SR-01000075380', 'SR-01000597829', 'J-005303', 'SR-01000075380-1', 'SR-01000597829-1', 'Q27260427', 'R(+)-SCH-23390 hydrochloride, >=98% (HPLC), solid', 'methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride', '(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol;hydrochloride', '(R)-8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-olhydrochloride', 'R-(+)-7-Chloro-8-hydroxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine*HCl', '(R)-(+)-7-Chloro-8-hydroxy-3-methyl -1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride', '1H-3-BENZAZEPIN-7-OL, 8-CHLORO-2,3,4,5-TETRAHYDRO-3-METHYL-5-PHENYL-, HCL (1:1), (5R)-', '1H-3-BENZAZEPIN-7-OL, 8-CHLORO-2,3,4,5-TETRAHYDRO-3-METHYL-5-PHENYL-, HYDROCHLORIDE, (R)-', '87075-17-0', 'SCH-23390 (hydrochloride)', '125941-87-9']	287.107692	3.038860000000001	positive	mcebio	pluskal_mce_1D3_H10_id
ZRRGOUHITGRLBA-UHFFFAOYSA-N	ZRRGOUHITGRLBA	O=[N+]([O-])c1cc2c(C=CS2(=O)=O)cc1	O=[N+]([O-])c1cc2c(C=CS2(=O)=O)cc1	Stattic	['Stattic', '19983-44-9', '6-Nitrobenzo[b]thiophene 1,1-dioxide', '6-nitro-1-benzothiophene 1,1-dioxide', '1,1-DIOXIDE-6-NITRO-BENZO[B]THIOPHENE', 'Benzo[b]thiophene, 6-nitro-, 1,1-dioxide', 'STAT3 Inhibitor V, Stattic', '6-Nitrobenzo[b]thiophene-1,1-dioxide', 'CHEMBL1337170', 'MFCD00173799', 'CHEBI:86989', '6-nitro-1lambda6-benzothiophene-1,1-dione', 'Stat three inhibitory compound', '6-nitro-1', 'STATTIC?', 'Maybridge1_005148', 'STAT3 INHIBITOR V', '6-nitro-1H-1lambda~6~-benzo[b]thiophene-1,1-dione', 'SCHEMBL1156180', 'HMS556B22', 'AMY4954', 'DTXSID70381575', 'HMS3263A18', 'HMS3652H16', 'BCP13194', 'EX-A1455', 'Tox21_501048', 'BDBM50396169', 'HB1437', 's7024', 'Stattic, >=98% (HPLC), powder', 'AKOS000276641', 'AKOS025243444', 'CCG-222352', 'CS-5879', 'LP01048', 'PB27460', 'PS-4432', 'SDCCGSBI-0633784.P001', '6-nitro-1H-1-benzothiophene-1,1-dione', 'NCGC00167848-01', 'NCGC00167848-02', 'NCGC00167848-03', 'NCGC00167848-10', 'NCGC00261733-01', 'AC-35411', 'HY-13818', 'SY122169', '6-Nitro-1H-benzo[b]thiophene-1,1-dione', 'DB-369333', 'SW219435-1', 'EN300-49874', 'A920440', 'J-012915', 'METHYL7-BENZYLOXY-1H-INDAZOLE-3-CARBOXYLATE', 'Q27159314', 'Z595059248', 'C8H5NO4S', 'FT-0621264', 'EC-000.2451', '6-NITRO-1??-BENZOTHIOPHENE-1,1-DIONE', 'Stattic', 'Stattic', '19983-44-9']	210.993929	0.8094699999999999	missing	mcebio	pluskal_mce_1D3_H10_id
ZQPXNYLXYNRFNP-UHFFFAOYSA-N	ZQPXNYLXYNRFNP	O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2	O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2	1222810-74-3	"['1222810-74-3', 'VU591', ""2,2'-(Oxybis(methylene))bis(5-nitro-1H-benzo[d]imidazole)"", ""2,2'-(Oxydimethanediyl)Bis(5-Nitro-1H-Benzimidazole)"", 'CHEMBL2146753', 'ML112', '6-nitro-2-[(6-nitro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole', '5-nitro-2-{[(5-nitro-1H-1,3-benzodiazol-2-yl)methoxy]methyl}-1H-1,3-benzodiazole', 'VU 591', 'VU-591', 'GTPL7696', 'SCHEMBL14726056', 'DTXSID40657496', 'GLXC-02638', 'XYB81074', 'BDBM50287521', 'MFCD20264924', '5-nitro-2-{[(6-nitro-1H-benzimidazol-2-yl)methoxy]methyl}-1H-benzimidazole', 'AKOS037646479', 'AKOS040740548', 'HY-108585A', 'AS-69119', 'VU591, >=98% (HPLC)', 'CS-0035884', 'VU0365318-1', 'W12361', 'Q27089199', ""2,2'-[Oxybis(methylene)]bis(6-nitro-1H-benzimidazole)"", '6-nitro-2-{[(6-nitro-1H-1,3-benzodiazol-2-yl)methoxy]methyl}-1H-1,3-benzodiazole', 'V-125', '6-nitro-2-[(6-nitro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole.', '1315380-70-1', 'VU591 hydrochloride', 'VU 591 hydrochloride', '6-nitro-2-[(6-nitro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole;hydrochloride', 'AKOS024458028', 'MS-26923', 'HY-108585', 'CS-0029250', '1222810-74-3', 'VU591 hydrochloride', '1315380-70-1']"	368.086917	1.2449199999999998	both	mcebio	pluskal_mce_1D3_H10_id
VPCSYAVXDAUHLT-UHFFFAOYSA-N	VPCSYAVXDAUHLT	CC(C)c1c(O)ccc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1	CC(C)c1c(O)ccc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1	Eprotirome	['Eprotirome', '355129-15-6', 'KB2115', 'KB-2115', 'Eprotirome [INN]', 'CHEMBL2035874', 'Bms-356384', '958AQ7B6R1', '3-((3,5-Dibromo-4-(4-hydroxy-3-(1-methylethyl)phenoxy)phenyl)amino)-3-oxopropanoic acid', '3-((3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl)amino)-3-oxopropanoic acid', 'UNII-958AQ7B6R1', 'n-(3,5-dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl)malonamic acid', 'N-[3,5-dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl]malonamic acid', '3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid', '3-((3,5-DIBROMO-4-(4-HYDROXY-3-(PROPAN-2-YL)PHENOXY)PHENYL)AMINO)-3-OXOPROPANOIC ACID', 'KB 2115', 'EPROTIROME [MI]', 'Eprotirome (KB2115)', 'EPROTIROME [WHO-DD]', 'SCHEMBL759034', 'DTXSID00189021', 'BDBM50385105', 'AKOS027321225', 'DB05035', '3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid', 'BS-16616', 'HY-10473', 'CS-0002613', 'NS00068505', 'D82452', 'A933676', 'Q27271763', '64L', 'Eprotirome', 'Eprotirome', '355129-15-6']	484.947347	3.423550000000001	negative	mcebio	pluskal_mce_1D3_H10_id
RHGZQGXELRMGES-UHFFFAOYSA-N	RHGZQGXELRMGES	CCN(Cc1nsc(Nc2nc(C)cn3c(-c4c[nH]nc4)cnc23)c1)C(C)(C)CO	CCN(Cc1nsc(Nc2nc(C)cn3c(-c4c[nH]nc4)cnc23)c1)C(C)(C)CO	1094069-99-4	['1094069-99-4', 'SCH-1473759', '2-(Ethyl((5-((6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl)amino)isothiazol-3-yl)methyl)amino)-2-methylpropan-1-ol', 'SCH 1473759', 'CHEMBL1232515', '2-{Ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}-1,2-thiazol-3-yl)methyl]amino}-2-methylpropan-1-ol', '2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol', 'SCH1473759', 'SCHEMBL13153153', 'DTXSID10648851', 'BDBM50329198', 'NSC761691', 'AKOS016004163', 'CS-1341', 'NSC-761691', 'NCGC00378855-02', '2-[ethyl-[[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-methylpropan-1-ol', 'HY-10482', 'Q27459982', '2-(ethyl((5-(6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-ylamino)isothiazol-3-yl)methyl)amino)-2-methylpropan-1-ol', 'A14059', '1-Propanol,2-[ethyl[[5-[[6-Methyl-3-(1H-pyrazol-4-yl)iMidazo[1,2-a]pyrazin-8-yl]aMino]-3-isothiazolyl]Methyl]aMino]-2-Methyl-', '1094067-13-6', 'SCH-1473759 (hydrochloride)', 'SCH-1473759 hydrochloride', 'CHEMBL1650533', '2-[ethyl-[[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-methylpropan-1-ol;hydrochloride', 'SCH1473759 (HCl salt)', 'CS-3477', 'HY-10483', 'MS-28518', 'F85078', 'A927364', '1094069-99-4', 'SCH-1473759 (hydrochloride)', '1094067-13-6']	426.195028	1.7558499999999997	both	mcebio	pluskal_mce_1D3_H10_id
DUQADSPERJRQBW-UHFFFAOYSA-N	DUQADSPERJRQBW	N#CC(C#N)=Cc1cc(O)c([N+](=O)[O-])cc1	N#CC(C#N)=Cc1cc(O)c([N+](=O)[O-])cc1	118409-62-4	['118409-62-4', 'Tyrphostin AG 126', 'AG-126', 'AG 126', 'ag126', 'alpha-Cyano-(3-hydroxy-4-nitro)cinnamonitrile', 'Tyrphostin AG126', '2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile', '2-(3-hydroxy-4-nitrobenzylidene)malononitrile', 'Propanedinitrile,2-[(3-hydroxy-4-nitrophenyl)methylene]-', 'tyrphostin AG-126', '7YA4AMD1JC', 'Propanedinitrile, ((3-hydroxy-4-nitrophenyl)methylene)-', 'Tyrphostin AG127', '(3-Hydroxy-4-nitrobenzylidene)malononitrile', 'AG-127', 'Tyrphostin A 10', 'SR-01000076182', 'UNII-7YA4AMD1JC', 'BiomolKI_000026', 'TYRPHOSTIN A-10', 'Lopac-T-9177', 'BiomolKI2_000034', 'UPCMLD-DP015', 'Lopac0_001272', 'BMK1-D2', 'BSPBio_001196', 'KBioGR_000536', 'KBioSS_000536', 'CHEMBL77387', 'AG126;Tyrphostin AG 126', 'BDBM4326', 'SCHEMBL1802883', 'UPCMLD-DP015:001', 'UPCMLD-DP015:002', 'CHEBI:94704', 'KBio2_000536', 'KBio2_003104', 'KBio2_005672', 'KBio3_000971', 'KBio3_000972', 'DTXSID80152117', 'DUQADSPERJRQBW-UHFFFAOYSA-N', 'Bio2_000438', 'Bio2_000918', 'HMS1362L17', 'HMS1792L17', 'HMS1990L17', 'HMS3403L17', 'HMS3648K20', 'BCP29141', 'HSCI1_000134', 'MFCD00236448', 's6596', 'AKOS037515533', 'CCG-100630', 'CS-8032', 'IDI1_002193', 'NCGC00016062-01', 'NCGC00016062-02', 'NCGC00016062-03', 'NCGC00016062-04', 'NCGC00016062-05', 'NCGC00016062-06', 'NCGC00016062-07', 'NCGC00094508-01', 'NCGC00094508-03', 'NCGC00094508-04', 'NCGC00094508-05', 'NCGC00094508-06', 'NCGC00094508-07', 'benzylidenemalononitrile (BMN) deriv. 10', 'BS-14518', 'HY-108330', '??-Cyano-(3-hydroxy-4-nitro)cinnamonitrile', 'EU-0101272', 'C71582', 'T 9177', 'J-003748', 'SR-01000076182-1', 'SR-01000076182-4', 'AG 126 - CAS 118409-62-4', 'BRD-K67506692-001-03-8', 'BRD-K67506692-001-04-6', 'Q27166506', 'PROPANEDINITRILE, 2-((3-HYDROXY-4-NITROPHENYL)METHYLENE)-', 'MCK100790', '118409-62-4', 'AG126', '118409-62-4']	215.033091	0.8332299999999999	missing	mcebio	pluskal_mce_1D3_H10_id
OSQAKHSYTKBSPB-UHFFFAOYSA-N	OSQAKHSYTKBSPB	CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12	CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12	Tomeglovir	['Tomeglovir', '233254-24-5', 'Tomeglovir [INN]', 'BAY 38-4766', 'BAY-38-4766', '0YPQ44B589', 'BAY-384766', 'N-[4-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]phenyl]-2-(hydroxymethyl)-2-methylpropanamide', 'N-(4-(((5-(Dimethylamino)-1-naphthyl)sulfonyl)amino)phenyl)-3-hydroxy-2,2-dimethylpropionamide', 'N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-3-hydroxy-2,2-dimethylpropanamide', 'Propanamide, N-[4-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]phenyl]-2-(hydroxymethyl)-2-methyl-', 'UNII-0YPQ44B589', 'TOMEGLOVIR [WHO-DD]', 'SCHEMBL1996102', 'CHEMBL1242035', 'DTXSID10870271', 'EX-A448', 'BCP28085', 'MFCD09837851', 'AKOS030228361', 'AC-36801', 'AS-35057', 'HY-108261', 'CS-0027853', 'FT-0700270', 'NS00124169', 'A918614', 'J-690267', 'Q27237355', 'N-[4-({[5-(Dimethylamino)naphthyl]sulfonyl}amino)phenyl]-3-hydroxy-2,2-dimethylpropanamide', 'N-(4-((5-(Dimethylamino)naphthalene)-1-sulfonamido)phenyl)-3-hydroxy-2,2-dimethylpropanamide', 'N-(4-{[5-(Dimethylamino)naphthalene-1-sulfonyl]amino}phenyl)-3-hydroxy-2,2-dimethylpropanamide', 'N-[4-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]phenyl]-3-hydroxy-2,2-dimethyl-propanamide', 'DA-43125', 'A14061', 'Tomeglovir', 'Tomeglovir', '233254-24-5']	441.172227	1.98534	both	mcebio	pluskal_mce_1D3_H10_id
YDYSCRZHYWLSPQ-INIZCTEOSA-N	YDYSCRZHYWLSPQ	NC(CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1	N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1	136259-18-2	['136259-18-2', 'DPP-IV-IN-2', 'H-Lys(4-nitro-Z)-pyrrolidide . HCl', 'h-lys[z(4-no2)]-pyrrolidide', 'CHEMBL505629', '(4-nitrophenyl)methyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate', '(S)-4-Nitrobenzyl (5-amino-6-oxo-6-(pyrrolidin-1-yl)hexyl)carbamate', '(S)-4-Nitrobenzyl(5-amino-6-oxo-6-(pyrrolidin-1-yl)hexyl)carbamate', 'H-Lys(4-nitro-Z)-pyrrolidide HCl', 'Lys[Z(NO2)]pyrrolidide', 'BDBM50251851', 'MFCD02259686', 'AKOS027339680', 'AKOS040733346', 'CS-8195', 'AS-46821', 'HY-108319', 'F10623', '136259-18-2', 'DPP-IV-IN-2', '136259-18-2']	378.19032	1.5056799999999992	positive	mcebio	pluskal_mce_1D3_H10_id
FZWBNHMXJMCXLU-YRBKNLIBSA-N	FZWBNHMXJMCXLU	O=CC(O)C(O)C(O)C(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	Manninotriose	['Manninotriose', '13382-86-0', 'alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu', 'alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose', 'O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose', '(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal', '(2R,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-((2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(((2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXYMETHYL)OXAN-2-YL)OXYHEXANAL', 'SCHEMBL207885', 'CHEBI:31005', 'HY-N0913', 'MFCD30478852', 's9082', 'AKOS030632789', 'CCG-269724', 'CS-4173', 'AS-56454', 'Q61041492', '(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal', 'D-GLUCOSE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-', 'WURCS=2.0/2,3,2/[o2122h][a2112h-1a_1-5]/1-2-2/a6-b1_b6-c1', 'Manninotriose', 'Manninotriose', '13382-86-0']	504.169035	-7.730399999999989	positive	mcebio	pluskal_mce_1D3_H10_id
PERPNFLGJXUDDW-CUYWLFDKSA-N	PERPNFLGJXUDDW	OCC1OC(Oc2cc(C=Cc3cc(O)c(O)cc3)cc(O)c2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(O)c(O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Astringin	"['Astringin', 'trans-astringin', '29884-49-9', '(E)-Astringin', '4ER6YKM4YL', 'CHEBI:2899', ""3,4,3',5'-Tetrahydroxystilbene 3'-glucoside"", '(2S,3R,4S,5S,6R)-2-(3-((E)-3,4-dihydroxystyryl)-5-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'E-Astringin', '(2S,3R,4S,5S,6R)-2-(3-((E)-2-(3,4-DIHYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', 'UNII-4ER6YKM4YL', 'piceatannol 3-beta-glucoside', 'SCHEMBL501245', 'piceatannol 3-beta-D-glucoside', 'CHEMBL358769', 'piceatannol 3-O-beta-D-glucoside', 'DTXSID401029689', 'HY-N4093', 'LMPK13090007', 'MFCD03427331', 'AKOS040760281', 'MS-26957', 'CS-0032099', 'Q4811458', '.BETA.-D-GLUCOPYRANOSIDE, 3-((1E)-2-(3,4-DIHYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL', '3-((1E)-2-(3,4-DIHYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE', '3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl beta-D-glucopyranoside', '3-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]-5-hydroxyphenyl beta-D-glucopyranoside', 'beta-D-Glucopyranoside, 3-(2-(3,4-dihydroxyphenyl)ethenyl)-5-hydroxyphenyl, (E)-', '(2s,3r,4s,5s,6r)-2-[3-[(e)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl) oxane-3,4,5-triol', '(2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-5-hydroxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', '(Z)-Piceatannol 3-glucoside', 'Astringin', 'Astringin', '29884-49-9']"	406.126382	-1.8065600000000004	both	mcebio	pluskal_mce_1D3_H10_id
GSTCPEBQYSOEHV-QNDFHXLGSA-N	GSTCPEBQYSOEHV	O=C(CCc1ccc(O)cc1)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1O	O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	Trilobatin	"['Trilobatin', '4192-90-9', 'p-Phlorizin', 'p-Phloridzin', 'PRUNINDIHYDROCHALCONE', ""phloretin-4'-O-glucoside"", 'PRUNIN DIHYDROCHALCONE', 'CHEMBL514177', '1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one', '23298I791N', '1-(2,6-dihydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(4-hydroxyphenyl)propan-1-one', ""phloretin-4'-beta-D-glucoside"", 'UNII-23298I791N', 'Phloretin-4-O-glucoside', 'PHLORIZIN, P-', 'MEGxp0_002006', 'SCHEMBL1144758', 'FEMA NO. 4674', 'ACon1_000618', 'GTPL13073', 'DTXSID10194681', 'CHEBI:145829', 'HY-N4100', ""phloretin-4'-beta-D-glucopyranoside"", 'BDBM50256748', 's9064', '3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside', 'AKOS032948098', 'CCG-269084', '1-Propanone, 1-(4-(beta-D-glucopyranosyloxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-', 'NCGC00168907-01', ""PHLORETIN 4'-.BETA.-D-GLUCOSIDE"", 'AC-34712', 'AS-82792', 'CS-0032106', 'NS00121733', 'Q3539189', 'BRD-K75748852-001-01-6', 'Z3251695350', '1-(4-(beta-D-glucopyranosyloxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-propanone', '1-(2,6-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)-3-(4-hydroxyphenyl)propan-1-one', '1-PROPANONE, 1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,6-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-', ""phloretin 4'-glucoside"", 'Trilobatin', 'Trilobatin', '4192-90-9']"	436.136947	-2.1614599999999995	negative	mcebio	pluskal_mce_1D3_H11_id
WMBWREPUVVBILR-NQIIRXRSSA-N	WMBWREPUVVBILR	O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	(-)-Gallocatechin gallate	['(-)-Gallocatechin gallate', '4233-96-9', '(-)-Gallocatechol gallate', '(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate', 'Gallocatechin gallate, (-)-', '(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)', '[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate', 'IRW3C4Y31Q', '(-)-Gallocatechin 3-gallate', 'CHEMBL264938', '(-)-gallocatechin-3-O-gallate', 'MFCD00214298', '(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate', 'Gallocatechol, 3-gallate, (-)-', 'UNII-IRW3C4Y31Q', '(-)-Gallocatechin 3-O-gallate', 'Gallocatechin gallate (Gcg)', 'CCRIS 9286', 'GCG', 'L-GCG', 'Gallocatechingallate(-GCG)', 'ent-Gallocatechin 3-gallate', 'SCHEMBL49461', 'Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2S-trans)-', 'NVP-XAA 225', 'CHEBI:95002', 'DTXSID20195144', 'CHEBI:156271', 'WMBWREPUVVBILR-NQIIRXRSSA-N', 'HY-N0522', 'BDBM50236531', 's9058', 'AKOS015901852', 'AC-6044', 'CCG-269313', 'CS-7698', 'NCGC00390250-01', '1ST40201', 'BS-50638', '(-)-Gallocatechin gallate, analytical standard', 'A11681', 'Q-100471', 'BRD-K19216856-001-01-9', 'Q27166763', '(-)-Gallocatechin gallate, from green tea, >=98% (HPLC)', '(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl3,4,5-trihydroxybenzoate', '(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate', 'BENZOIC ACID, 3,4,5-TRIHYDROXY-, (2S,3R)-3,4-DIHYDRO-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-2H-1-BENZOPYRAN-3-YL ESTER', '(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate', '(-)-Gallocatechin gallate', '(-)-Gallocatechin gallate', '4233-96-9']	458.084911	-2.09262	both	mcebio	pluskal_mce_1D3_H11_id
MTHORRSSURHQPZ-UHFFFAOYSA-N	MTHORRSSURHQPZ	CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O	CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O	Bindarit	['Bindarit', '130641-38-2', '2-((1-Benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid', 'AF2838', 'Propanoic acid, 2-methyl-2-[[1-(phenylmethyl)-1H-indazol-3-yl]methoxy]-', '2-[(1-benzylindazol-3-yl)methoxy]-2-methylpropanoic acid', 'AF 2838', 'AF-2838', '2-[(1-benzyl-1h-indazol-3-yl)methoxy]-2-methylpropanoic acid', 'JQ11LH711M', 'Propanoic acid, 2-methyl-2-((1-(phenylmethyl)-1H-indazol-3-yl)methoxy)-', 'SMR004701447', 'Bindarit [USAN:INN]', 'UNII-JQ11LH711M', 'BINDARIT [USAN]', 'Bindarit (USAN/INN)', 'BINDARIT [INN]', 'MLS006010421', 'MLS006011107', 'SCHEMBL187885', 'CHEMBL2107549', 'GTPL11124', 'DTXSID30156660', 'MTHORRSSURHQPZ-UHFFFAOYSA-N', 'HMS3656P16', 'KUC114730N', '2-((1-Benzyl-1H-indazol-3-yl)methoxy)-2-methylpropionic acid', 'BCP22728', 'EX-A4073', 'HY-B0498', 's3032', 'AKOS016007434', 'BCP9000414', 'CCG-267750', 'DB12739', 'SB16551', 'NCGC00346710-01', 'NCGC00346710-02', 'NCGC00346710-03', 'AC-36507', 'AS-72769', 'BB161276', 'KSC-441-99-2', 'DB-337414', 'NS00068107', 'SW219174-1', 'D03116', 'AB01566103_02', 'A857050', 'AF-2838; AF2838; AF 2838', 'Q27281631', '2-[(1-Benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoicacid;', '2-methyl-2-[(1-benzyl-1H-indazol-3-yl)methoxy]propanoic acid', '2-[1(1-benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid', '2-((1-BENZYL-1H-INDAZOL-3-YL)METHOXY)-2-METHYLPROPANOICACID', 'FT-0700588', 'Bindarit', 'Bindarit', '130641-38-2']	324.147392	2.926560000000001	both	mcebio	pluskal_mce_1D3_H11_id
YMBXTVYHTMGZDW-UHFFFAOYSA-N	YMBXTVYHTMGZDW	CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1	CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1	Loxoprofen	['Loxoprofen', '68767-14-6', '2-(4-((2-Oxocyclopentyl)methyl)phenyl)propanoic acid', 'Loxoprofene', 'Loxoprofeno', 'Koloxo', 'Loxoprofen sodium', 'Loxoprofen [INN]', 'Loxoprofenum', 'sodium loxoprofen', '2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid', '2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid', 'Loxoprofen acid', 'MFCD00864331', 'CHEMBL19299', '3583H0GZAP', 'Loxoprofen sodium hydrate', 'alpha-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic acid', 'DTXSID1045164', 'CHEBI:76172', 'Loxoprofen (INN)', 'NCGC00015594-02', 'Loxoprofene [French]', 'Loxoprofenum [Latin]', '2-(4-((2-Oxocyclopentyl)methyl)-phenyl)propanoic acid', 'DTXCID9025164', 'Loxoprofeno [Spanish]', 'CAS-68767-14-6', 'UNII-3583H0GZAP', 'Loxoprofen, solid', 'LOXOPROFEN [MI]', 'LOXOPROFEN [WHO-DD]', 'Lopac0_000677', 'SCHEMBL24423', '(+-)-p-((2-Oxocyclopentyl)methyl)hydratropic acid', 'HMS3262G15', 'HMS3885N16', 'BCP10971', 'HY-B0578', 'Tox21_110178', 'Tox21_500677', 'BDBM50140320', 's4682', 'AKOS015906359', 'Tox21_110178_1', 'AC-8108', 'CCG-204763', 'DB09212', 'GS-3193', 'LP00677', 'SDCCGSBI-0050656.P002', 'NCGC00015594-03', 'NCGC00015594-04', 'NCGC00015594-08', 'NCGC00015594-09', 'NCGC00094037-01', 'NCGC00094037-02', 'NCGC00261362-01', 'NCGC00263577-01', 'AC-15776', 'SY113439', 'EU-0100677', 'L0244', 'NS00002488', 'CS-600; CS600; CS 600', 'D08149', 'EN300-249698', 'L 0664', '(+-)-((2-oxocyclopentyl)methyl)hydratropic acid', 'A836244', 'SR-01000075955', 'Q-201324', 'Q-300011', 'Q2759348', 'SR-01000075955-1', '2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic Acid', '2-[4-(2-Oxo-cyclopentylmethyl)-phenyl]-propionic acid', '2-[4-(2-oxocyclopentan-1-ylmethyl)phenyl]propionic acid', '(+/-)-P-((2-OXOCYCLOPENTYL)METHYL)HYDRATROPIC ACID', '2-[4-(2-Oxocyclopentan-1-ylmethyl)phenyl]-propionic Acid', '2-(4-((2-OXOCYCLOPENTAN-1-YL)METHYL)PHENYL)PROPIONIC ACID', 'Benzeneacetic acid, .alpha.-methyl-4-[(2-oxocyclopentyl)methyl]-', 'DB-055188', 'FT-0641207', 'Loxoprofen', 'Loxoprofen', '68767-14-6']	246.125594	2.676980000000001	positive	mcebio	pluskal_mce_1D3_H11_id
NRFJZTXWLKPZAV-UHFFFAOYSA-N	NRFJZTXWLKPZAV	CC(=O)NC1CCSC1=O	CC(=O)NC1CCSC1=O	citiolone	['citiolone', '1195-16-0', '17896-21-8', 'Citiolase', 'DL-N-Acetylhomocysteine thiolactone', 'Thioxidrene', 'Ahctl', 'Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-', 'Achtl', 'AHCT', 'N-(2-Oxotetrahydrothiophen-3-yl)acetamide', '3-Acetamidotetrahydro-2-thiophenone', 'N-Acetyl-dl-homocysteine thiolactone', 'N-Acetylhomocysteine thiolactone', 'N-(2-oxothiolan-3-yl)acetamide', 'N-(TETRAHYDRO-2-OXO-3-THIENYL)ACETAMIDE', '2-Acetamido-4-mercaptobutyric acid gamma-thiolactone', 'N-Acetylhmocysteinethiolactone', 'BO 714', 'N-Acetylhomocysteinthiolakton', 'NSC 22878', '2-Acetamido-4-mercaptobutyric acid thiolactone', 'NSC-22878', '70JKL15MUH', 'DTXSID0045888', 'Citiolone (INN)', 'CITIOLONE [INN]', '.alpha.-Acetamido-.gamma.-thiobutyrolactone', 'Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-, (A+/-)-', 'DTXCID8025888', 'Citiolonum', 'Citiolona', 'Mucorex', 'Sitilon', 'Citiolone [INN:DCF]', 'Citiolonum [INN-Latin]', 'Citiolona [INN-Spanish]', 'alpha-Acetamido-gamma-thiobutyrolactone', 'N-(TETRAHYDRO-2-OXO-3-THIENYL)-ACETAMIDE', 'SR-01000872700', 'EINECS 214-793-8', 'EINECS 241-841-5', 'N-(Tetrahydro-2-oxothienyl)acetamide', 'N-Acetylhomocysteinthiolakton [German]', 'UNII-70JKL15MUH', 'BRN 0004338', 'Prestwick_1', 'N-Acetyl-DL-homocystein thiolacton', 'NCGC00016568-01', 'CAS-1195-16-0', 'CITIOLONE [MI]', 'Prestwick0_000644', 'Prestwick1_000644', 'Prestwick2_000644', 'Prestwick3_000644', 'CITIOLONE [MART.]', '(1)-N-(Tetrahydro-2-oxothien-3-yl)acetamide', 'CITIOLONE [WHO-DD]', '2-Acetamido-4-mercaptobutyric acid $g-thiolactone', '2-Thiolanone, 3-acetamido-', 'BSPBio_000647', '5-18-11-00320 (Beilstein Handbook Reference)', 'SCHEMBL364495', 'SPBio_002568', 'BPBio1_000713', 'CHEMBL2104457', 'CHEBI:94403', 'N-(2-oxo-3-thiolanyl)acetamide', 'dl-N-Acetylhomocysteinethiolactone', 'HMS1570A09', 'HMS2097A09', 'HMS3714A09', 'Pharmakon1600-01503205', 'BCP30727', 'HY-B0931', 'N-Acetyl-DL-homocystein Thiolactone', 'NSC22878', 'Tox21_111388', 'Tox21_113346', 'MFCD00005480', 'NSC758402', 's4558', 'AKOS002808092', 'AKOS016162043', 'Tox21_113346_1', 'CCG-213865', 'DB13442', 'NSC-758402', 'N-(2-Oxotetrahydro-3-thienyl)acetamide', 'NCGC00179491-01', 'NCGC00179491-04', 'AS-11951', 'DL-N-Acetylhomocysteine thiolactone, 98%', 'SBI-0207034.P001', 'DB-044348', 'DL-3-(Acetylamino)tetrahydro-2-thiophenone', 'N,N-dimethyl-2,4-dinitro-benzenesulfonamide', 'NS00009177', 'D07105', 'EN300-100347', 'F17228', 'A804305', '2-Acetamido-4-mercaptobutyric acid I(3)-thiolactone', 'J-011416', 'SR-01000872700-1', 'SR-01000872700-2', 'BRD-A57957888-001-01-5', 'BRD-A57957888-001-06-4', 'Q15408416', '2-Acetamide-4-mercaptobutyric acid .gamma.-thiolactone', '2-Acetamido-4-mercaptobutyric acid .gamma.-thiolactone', 'Z995084668', 'Citiolase;Citiolona; Citiolonum; NSC 22878; NSC22878; NSC-22878', 'FT-0637623', 'FT-0774860', 'citiolone', 'Citiolone', '1195-16-0']	159.0354	0.1546000000000001	missing	mcebio	pluskal_mce_1D3_H11_id
AHHXLJGAODIDAX-WQQPUSSASA-N	AHHXLJGAODIDAX	C#CC(F)(F)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(-c4c(C)cc(C)cc4C)cc3)CC21C	C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C	EC359	"['EC359', '2012591-09-0', ""(8S,11R,13S,14S,17S)-17-(1,1-Difluoroprop-2-yn-1-yl)-17-hydroxy-13-methyl-11-(2',4',6'-trimethyl-[1,1'-biphenyl]-4-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one"", 'EX-A3367', 'AKOS040733062', 'MS-29966', 'HY-120142', 'CS-0077012', 'G17062', '(8S,11R,13S,14S,17S)-17-(1,1-Difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-[4-(2,4,6-trimethylphenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one', 'EC359', 'EC359', '2012591-09-0']"	540.283987	7.579100000000007	both	mcebio	pluskal_mce_1D3_H11_id
MJQMRGWYPNIERM-HNNXBMFYSA-N	MJQMRGWYPNIERM	CC1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1	C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1	1194044-20-6	['1194044-20-6', 'LY2811376', '(S)-4-(2,4-Difluoro-5-(pyrimidin-5-yl)phenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine', 'LY-2811376', 'LY 2811376', 'UR18YJ97SJ', '4H-1,3-Thiazin-2-amine, 4-[2,4-difluoro-5-(5-pyrimidinyl)phenyl]-5,6-dihydro-4-methyl-, (4S)-', 'CHEMBL2333941', 'J3.079.793K', '(4s)-4-[2,4-Difluoro-5-(Pyrimidin-5-Yl)phenyl]-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine', '(4S)-4-[2,4-Difluoro-5-(5-pyrimidinyl)phenyl]-5,6-dihydro-4-methyl-4H-1,3-thiazin-2-amine', '(4S)-4-[2,4-DIFLUORO-5-(PYRIMIDIN-5-YL)PHENYL]-4-METHYL-5,6-DIHYDRO-1,3-THIAZIN-2-AMINE', '(4S)-4-(2,4-Difluoro-5-(5-pyrimidinyl)phenyl)-5,6-dihydro-4-methyl-4H-1,3-thiazine-2-amine', '4H-1,3-Thiazin-2-amine, 4-(2,4-difluoro-5-(5-pyrimidinyl)phenyl)-5,6-dihydro-4-methyl-, (4S)-', 'C15H14F2N4S', '(4S)-4-[2,4-DIFLUORO-5-(PYRIMIDIN-5-YL)PHENYL]-4-METHYL-1,3-THIAZINAN-2-IMINE', 'MJQMRGWYPNIERM-HNNXBMFYSA-N', 'UNII-UR18YJ97SJ', 'MLS006011069', 'GTPL6936', 'SCHEMBL1422085', 'DTXSID10658051', 'EX-A094', 'LY2811376; BACE inhibitor', 'HMS3654L20', 'HMS3884I19', 'BCP02221', 'BDBM50012632', 'MFCD18074525', 's1528', 'AKOS016003393', 'BCP9000876', 'CCG-267708', 'CS-0987', 'DB13065', 'NCGC00346719-01', 'NCGC00346719-02', 'NCGC00346719-08', 'NCGC00390720-01', 'AC-32718', 'AM807940', 'AS-31771', 'HY-10472', 'SMR004702859', 'NS00072624', 'SW219874-1', 'J-501480', 'Q27082743', '(4S)-4-(2,4-difluoro-5-pyrimidin-5-yl-phenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine', '(S)-4-(2,4-Difluoro-5-pyrimidin-5-yl-phenyl)-4-methyl-5,6-dihydro-4H-[1,3]thiazin-2-ylamine', '4B2', '1194044-20-6', 'LY2811376', '1194044-20-6']	320.090724	2.6538699999999995	positive	mcebio	pluskal_mce_1D3_H11_id
SXJDCULZDFWMJC-UHFFFAOYSA-N	SXJDCULZDFWMJC	CCOC(=O)C1=C(N)Oc2c(cc(Br)cc2)C1C(C#N)C(=O)OCC	CCOC(=O)C1=C(N)Oc2c(cc(Br)cc2)C1C(C#N)C(=O)OCC	ha14-1	['ha14-1', '65673-63-4', 'Ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate', 'HA 14-1', 'Ethyl [2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)]-4H-chromene-3-carboxylate', 'MFCD00218213', '927635-64-1', 'HA-14-1', '(alphaR,4R)-rel-2-amino-6-bromo-alpha-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-aceticacid,ethylester', 'Ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-1-benzopyran-3-carboxylate', 'SR-01000511000', 'Maybridge1_000786', 'BSPBio_001583', 'KBioGR_000303', 'KBioSS_000303', 'SCHEMBL1427458', 'CHEBI:94328', 'HMS543L16', 'KBio2_000303', 'KBio2_002871', 'KBio2_005439', 'KBio3_000605', 'KBio3_000606', 'DTXSID20274403', 'EX-A148', 'SXJDCULZDFWMJC-UHFFFAOYSA-N', 'Bio2_000303', 'Bio2_000783', 'HMS1361P05', 'HMS1791P05', 'HMS1989P05', 'HMS3268C09', 'HMS3414M05', 'HMS3678M05', 'BCP01804', 'BTB 02933', 'HA 141', 'HSCI1_000186', 'NSC720569', 'AKOS007930839', 'BCP9000758', 'CCG-233971', 'NSC-720569', '2-Amino-6-bromo-alpha-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetic acid ethyl ester', 'IDI1_034053', 'SMP2_000039', 'NCGC00025207-02', 'NCGC00025207-03', 'NCGC00025207-04', 'NCGC00025207-05', 'NCGC00025207-06', 'NCGC00025207-12', 'NCGC00025207-15', 'NCGC00025207-16', 'AC-32822', 'NCI60_041312', 'PS-10256', 'DB-011974', 'HA 14-1, >=95% (CHN/NMR), powder', 'J-520710', 'SR-01000511000-1', 'SR-01000511000-2', 'BRD-A13807286-001-03-9', 'Q27166151', '2-Amino-6-bromo-alpha-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetic acidethyl ester', '2-AMino-6-broMo-alpha-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-aceticacidethylester', 'Ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4-H-chromene-3-carboxylate', '(| inverted exclamation markR,4R)-rel-2-amino-6-bromo-|A-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetic acid, ethyl ester', '2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-1-benzopyran-3-carboxylic acid ethyl ester', 'FT-0761318', '2-Amino-6-bromo-?-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetic acid ethyl ester', 'ha14-1', 'HA14-1', '65673-63-4']	408.032084	1.84426	missing	mcebio	pluskal_mce_1D3_H11_id
BZCALJIHZVNMGJ-HSZRJFAPSA-N	BZCALJIHZVNMGJ	Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1	Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1	Fasiglifam	"['Fasiglifam', 'TAK-875', '1000413-72-8', 'TAK875', 'TAK 875', ""(S)-2-(6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)-2,3-dihydrobenzofuran-3-yl)acetic acid"", 'Tak-875 anhydrous', 'GLP1W4JXAH', 'TAK-875(Fasiglifam)', ""3-Benzofuranacetic acid, 6-[[2',6'-diMethyl-4'-[3-(Methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]Methoxy]-2,3-dihydro-, (3S)-"", 'CHEMBL1829174', ""(3S)-6-[[2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-2,3-dihydro-3-benzofuranacetic acid"", '[(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid', ""[(3s)-6-({2',6'-Dimethyl-4'-[3-(Methylsulfonyl)propoxy]biphenyl-3-Yl}methoxy)-2,3-Dihydro-1-Benzofuran-3-Yl]acetic Acid"", 'FASIGLIFAM HYDRATE', '((3S)-6-((3-(4-(3-Methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl)acetic acid', 'Fasiglifam [INN]', 'UNII-GLP1W4JXAH', 'Fasiglifam [USAN:INN]', '4phu', '2YB', ""3-BENZOFURANACETIC ACID, 6-((2',6'-DIMETHYL-4'-(3-(METHYLSULFONYL)PROPOXY)(1,1'-BIPHENYL)-3-YL)METHOXY)-2,3-DIHYDRO-, (3S)-"", 'Fasiglifam (USAN/INN)', 'FASIGLIFAM [USAN]', 'FASIGLIFAM [WHO-DD]', 'SCHEMBL204652', 'GTPL6484', 'EX-A203', 'BZCALJIHZVNMGJ-HSZRJFAPSA-N', 'CHEBI:177451', 'DTXSID601025726', '2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid', 'AMY24164', 'BCP02430', 'BDBM50386790', 'MFCD18251445', 'AKOS025289552', 'CS-0282', 'DB12491', 'NCGC00346669-01', 'NCGC00346669-07', 'AC-25651', 'HY-10480', 'MS-29716', 'NS00072908', 'A25526', 'D10336', 'J-501277', 'Q27077287', ""((3S)-6-(((2',6'-DIMETHYL-4'-(3-(METHANESULFONYL)PROPOXY)-(1,1'-BIPHENYL)-3-YL))METHOXY)-2,3-DIHYDRO-1-BENZOFURAN-3-YL)ACETIC ACID"", '2-[(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid', '2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzouran-3-yl]acetic acid', 'Fasiglifam', 'Fasiglifam', '1000413-72-8']"	524.186874	3.3275500000000013	both	mcebio	pluskal_mce_1D3_H11_id
AWJBWNUUODWOKQ-UHFFFAOYSA-N	AWJBWNUUODWOKQ	Cn1cnc2c1c(=O)n(Cc1nc(CCc3ccc(Cl)cc3)no1)cn2	Cn1cnc2c1c(=O)n(Cc1nc(CCc3ccc(Cl)cc3)no1)cn2	AM-0902	['AM-0902', '1883711-97-4', 'AM0902', '3E4SQ96PCJ', '1-((3-(4-chlorophenethyl)-1,2,4-oxadiazol-5-yl)methyl)-7-methyl-1,7-dihydro-6H-purin-6-one', 'CHEMBL3785736', 'AMG-0902', '1-((3-(4-chlorophenethyl)-1,2,4-oxadiazol-5-yl)methyl)-7-methyl-1H-purin-6(7H)-one', '1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one', '1-[[3-[2-(4-Chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,7-dihydro-7-methyl-6H-purin-6-one', '1-((3-(2-(4-Chlorophenyl)ethyl)-1,2,4-oxadiazol-5-yl)methyl)-1,7-dihydro-7-methyl-6H-purin-6-one', '6H-Purin-6-one, 1-((3-(2-(4-chlorophenyl)ethyl)-1,2,4-oxadiazol-5-yl)methyl)-1,7-dihydro-7-methyl-', 'AM 0902', '1-({3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl}methyl)-7-methylpurin-6-one', 'UNII-3E4SQ96PCJ', 'SCHEMBL18704018', 'GTPL10276', 'DTXSID101336572', 'BCP32591', 'EX-A2619', 'BDBM50157631', 'AKOS034831597', 'AM 0902; AM0902', 'compound 27 [PMID: 26942860]', 'AC-35696', 'BS-16374', 'HY-108329', 'CS-0028325', 'D80230', 'J3.621.209H', 'AM-0902', 'AM-0902', '1883711-97-4']	370.094501	2.30724	positive	mcebio	pluskal_mce_1D3_H11_id
MDOJTZQKHMAPBK-UHFFFAOYSA-N	MDOJTZQKHMAPBK	NC(=O)c1cc([N+](=O)[O-])c(I)cc1	NC(=O)c1cc([N+](=O)[O-])c(I)cc1	4-Iodo-3-nitrobenzamide	['4-Iodo-3-nitrobenzamide', 'Iniparib', '160003-66-7', 'BSI-201', 'Iniparib (BSI-201)', 'BSI 201', 'Benzamide, 4-iodo-3-nitro-', 'SAR240550', 'IND-71677', 'NSC-746045', '2ZWI7KHK8F', 'MFCD11110639', 'BSI201', 'Iniparib [USAN]', 'NIBA', 'INO2BA', 'Iniparib [USAN:INN]', 'UNII-2ZWI7KHK8F', 'C7H5IN2O3', '4tki', '33E', 'SAR-240550', 'Iniparib (USAN/INN)', 'INIPARIB [INN]', 'INIPARIB [MI]', '4-iodo-5-nitro-benzamide', 'INIPARIB [WHO-DD]', 'MLS006010066', 'SCHEMBL242006', 'GTPL8360', 'CHEMBL1170047', 'SCHEMBL15427439', 'CHEBI:95067', 'DTXSID30166784', 'MDOJTZQKHMAPBK-UHFFFAOYSA-N', 'BCPP000313', 'HMS3426C05', 'HMS3654K17', 'BCP01784', 'NSC752493', 's1087', '4-Iodo-3-nitro-benzamide;BSI-201', 'AKOS015853763', 'AKOS032949733', 'BCP9000455', 'CCG-264813', 'CS-0145', 'DB13877', 'GS-4311', 'NSC-752493', 'NCGC00263096-01', 'AC-26931', 'AM803278', 'HY-12015', 'SMR004701226', 'SY109195', 'FT-0670350', 'NS00072028', 'SW218112-2', '4-Oxo-1,4-dihydro-quinoline-6-carboxylicacid', 'D09913', 'Q260286', 'J-515558', 'BRD-K11153516-001-01-4', 'BSI-201 - Iniparib', 'ACT06800', 'DB-064321', 'EC-000.2329', 'BSI-201; NSC-746045; IND-71677', '4-Iodo-3-nitrobenzamide', 'Iniparib', '160003-66-7']	291.93449	0.8629800000000005	negative	mcebio	pluskal_mce_1D3_H12_id
XRKYMMUGXMWDAO-UHFFFAOYSA-N	XRKYMMUGXMWDAO	O=c1cc(-c2c3Sc4ccccc4Sc3ccc2)oc(N2CCOCC2)c1	O=c1cc(-c2c3Sc4ccccc4Sc3ccc2)oc(N2CCOCC2)c1	587871-26-9	['587871-26-9', 'KU-55933', '2-Morpholino-6-(thianthren-1-yl)-4H-pyran-4-one', 'ATM Kinase Inhibitor', 'KU55933', 'KU 55933', '2-Morpholin-4-yl-6-thianthren-1-yl-pyran-4-one', '2-Morpholin-4-yl-6-thianthren-1-ylpyran-4-one', 'KU-55933 (ATM Kinase Inhibitor)', 'CHEMBL222102', 'O549494L5D', '2-Thianthren-1-yl-6-(morpholin-4-yl)-4H-pyran-4-one', 'KU-0064', '2-(morpholin-4-yl)-6-(thianthren-1-yl)pyran-4-one', 'UNII-O549494L5D', 'ATM Kinase', '2-morpholino-6-thianthren-1-yl-pyran-4-one', 'GTPL5928', 'SCHEMBL1984941', 'YSCH0305', 'CHEBI:91372', '4H-Pyran-4-one, 2-(4-morpholinyl)-6-(1-thianthrenyl)-', 'DTXSID40207516', 'EX-A074', 'XRKYMMUGXMWDAO-UHFFFAOYSA-N', 'BCPP000192', 'HMS3229A06', 'HMS3244O07', 'HMS3244O08', 'HMS3244P07', 'HMS3265M15', 'HMS3265M16', 'HMS3265N15', 'HMS3265N16', 'HMS3413P10', 'HMS3654E19', 'HMS3677P10', 'HMS3743E03', '2-(Methylsulfinyl)phenylboronicacid', 'AMY42294', 'BCP01834', 'KU55933 (ATM Kinase Inhibitor)', 'BDBM50208517', 'MFCD08276985', 'NSC787962', 's1092', 'AKOS024457675', 'KU-55933 [MI]', 'BCP9000822', 'BK43330', 'CCG-206889', 'CS-0146', 'NSC-787962', 'SB19275', 'NCGC00263190-02', 'NCGC00263190-13', 'NCGC00263190-14', 'AC-23170', 'AS-19381', 'HY-12016', 'KU-55933,KU55933', 'KU-55933?', 'SW219818-1', 'A20592', 'F17387', 'KU-55933, >=98% (HPLC)', '2-Thianthren-1-yl-6-morpholin-4-yl-pyran-4-one', 'CU-00000000010-1', 'J-510125', 'BRD-K25311561-001-01-6', 'Q27074594', '2-(morpholin-4-yl)-6-(thianthren-1-yl)-4H-pyran-4-one', 'UF8', '2-(4-Morpholinyl)-6-(1-thianthrenyl)-4H-pyran-4-one', 'EC-000.1920', 'FT-0707807', '587871-26-9', 'KU-55933', '587871-26-9']	395.064985	4.466420000000004	positive	mcebio	pluskal_mce_1D3_H12_id
SGXPTOACEHQGHL-RCNLLYRESA-N	SGXPTOACEHQGHL	NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C1CC(O)CN1C(=O)C(N)Cc1ccc(F)cc1	NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1	Nemifitide	['Nemifitide', 'Nemifitide [INN]', 'RO19OXA9NG', '173240-15-8', 'NEMIFITIDE [MI]', 'UNII-RO19OXA9NG', 'CHEMBL2107761', 'DTXSID101336172', '4-FLUORO-L-PHENYLALANYL-(4R)-4-HYDROXY-L-PROLYL-L-ARGINYLGLYCYL-L-TRYPTOPHANAMIDE', '4-fluoro-l-phenylalanyl-trans-4-hydroxy-l-prolyl-l-arginylglycyl-l-tryptophanamide', 'L-TRYPTOPHANAMIDE, 4-FLUORO-L-PHENYLALANYL-(4R)-4-HYDROXY-L-PROLYL-L-ARGINYLGLYCYL-', '204992-09-6', 'Nemifitide (diTFA)', 'Nemifitide ditriflutate', 'INN-00835', 'Nemifitide ditriflutate [USAN]', 'INN 00835', 'Nemifitide bis(trifluoroacetate)', '27454M5E8Z', '(2S,4R)-1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid', 'Nemifitide ditriflutate (USAN)', '4-Fluoro-L-phenylalanyl-trans-4-hydroxy-L-prolyl-L-arginylglycyl-L-tryptophanamide bis(trifluoroacetate) (salt)', 'L-Tryptophanamide, 4-fluoro-L-phenylalanyl-(4R)-4-hydroxy-L-prolyl-L-arginylglycyl-bis(trifluoroacetate) (salt)', 'UNII-27454M5E8Z', 'Netamiftide trifluoroacetate', 'CHEMBL2146091', 'INN00835', 'HY-105077A', 'MS-31724', 'CS-0025815', 'NEMIFITIDE BIS(TRIFLUOROACETATE) [MI]', 'D05139', 'Q27254165', '4-fluoro-L-phenylalanyl-trans-4-hydroxy-L-prolyl-L-arginyl-glycyl-tryptophanamide ditrifluoroacetate', 'L-tryptophanamide, 4-fluoro-L-phenylalanyl-(4R)-4-hydroxy-L-prolyl-L-arginylglycyl-bis(trifluoroacetate)  (salt)', 'INN 00835 (diTFA)', 'Nemifitide', 'Nemifitide (diTFA)', '204992-09-6']	694.335107	-2.531839999999997	both	mcebio	pluskal_mce_1D3_H12_id
ITAMRBIZWGDOHW-UHFFFAOYSA-N	ITAMRBIZWGDOHW	COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1	COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1	Fantofarone	['Fantofarone', '114432-13-2', 'SR 33557', 'SR-33557', 'N-(3,4-dimethoxyphenethyl)-3-(4-((2-isopropylindolizin-1-yl)sulfonyl)phenoxy)-N-methylpropan-1-amine', 'KU213XYO69', 'Fantofarona', '1-((p-(3-((3,4-Dimethoxyphenethyl)methylamino)propoxy)phenyl)sulfonyl)-2-isopropylindolizine', 'Fantofaronum', 'Fantofaronum [INN-Latin]', 'Fantofarona [INN-Spanish]', 'Benzeneethanamine, 3,4-dimethoxy-N-methyl-N-(3-(4-((2-(1-methylethyl)-1-indolizinyl)sulfonyl)phenoxy)propyl)-', 'Benzeneethanamine, 3,4-dimethoxy-N-methyl-N-[3-[4-[[2-(1-methylethyl)-1-indolizinyl]sulfonyl]phenoxy]propyl]-', 'Fantofarone [INN:BAN]', 'UNII-KU213XYO69', 'Fantofarone?', 'sr33557', 'FANTOFARONE [MI]', 'FANTOFARONE [INN]', 'SCHEMBL77818', '3,4-Dimethoxy-N-methyl-N-(3-(4-((2-(1-methylethyl)-1-indolizinyl)sulfonyl)phenoxy)propyl)benzeneethanmine', 'CHEMBL285855', 'DTXSID30150729', 'BCP29553', 'EX-A1900', 'BDBM50101905', 'AKOS037515619', 'AC-35860', 'AS-56270', 'N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine', 'HY-105117', 'CS-0025047', 'NS00122352', 'D93346', 'Q5434391', 'SR 33557; SR-33557; SR33557', 'N-(3,4-Dimethoxyphenethyl)-3-(4-(2-isopropylindolizin-1-ylsulfonyl)phenoxy)-N-methylpropan-1-amine', 'Fantofarone', 'Fantofarone', '114432-13-2']	550.250143	3.929220000000004	positive	mcebio	pluskal_mce_1D3_H12_id
XRPUJSGGRFQZPJ-UHFFFAOYSA-N	XRPUJSGGRFQZPJ	CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1	CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1	HIV-1 integrase inhibitor 2	['HIV-1 integrase inhibitor 2', '957890-42-5', '2-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid', 'LEDGIN6', 'CX04328', 'CHEMBL2180479', '6-Chloro-2-methyl-4-phenyl-alpha-propyl-3-quinolineacetic acid', 'SCHEMBL10325642', 'DTXSID50647348', '3-Quinolineacetic acid, 6-chloro-2-methyl-4-phenyl-a-propyl-', 'BDBM50485886', 'AKOS030527042', 'CS-0685', 'CX05168', 'NCGC00378998-01', 'HY-10522', 'MS-25501', 'DB-359393', 'F84822', 'A917180', '2-(6-chloro-2-methyl-4-phenyl-3-quinolyl)pentanoic acid', '2-(2-Methyl-4-phenyl-6-chloroquinoline-3-yl)pentanoic acid', 'HIV-1 integrase inhibitor 2', 'HIV-1 integrase inhibitor 2', '957890-42-5']	353.118257	4.914060000000004	positive	mcebio	pluskal_mce_1D3_H12_id
ZQPXNYLXYNRFNP-UHFFFAOYSA-N	ZQPXNYLXYNRFNP	O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2	O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2	1222810-74-3	"['1222810-74-3', 'VU591', ""2,2'-(Oxybis(methylene))bis(5-nitro-1H-benzo[d]imidazole)"", ""2,2'-(Oxydimethanediyl)Bis(5-Nitro-1H-Benzimidazole)"", 'CHEMBL2146753', 'ML112', '6-nitro-2-[(6-nitro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole', '5-nitro-2-{[(5-nitro-1H-1,3-benzodiazol-2-yl)methoxy]methyl}-1H-1,3-benzodiazole', 'VU 591', 'VU-591', 'GTPL7696', 'SCHEMBL14726056', 'DTXSID40657496', 'GLXC-02638', 'XYB81074', 'BDBM50287521', 'MFCD20264924', '5-nitro-2-{[(6-nitro-1H-benzimidazol-2-yl)methoxy]methyl}-1H-benzimidazole', 'AKOS037646479', 'AKOS040740548', 'HY-108585A', 'AS-69119', 'VU591, >=98% (HPLC)', 'CS-0035884', 'VU0365318-1', 'W12361', 'Q27089199', ""2,2'-[Oxybis(methylene)]bis(6-nitro-1H-benzimidazole)"", '6-nitro-2-{[(6-nitro-1H-1,3-benzodiazol-2-yl)methoxy]methyl}-1H-1,3-benzodiazole', 'V-125', '6-nitro-2-[(6-nitro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole.', '1222810-74-3', 'VU591', '1222810-74-3']"	368.086917	1.2449199999999998	both	mcebio	pluskal_mce_1D3_H12_id
HMHVCUVYZFYAJI-UHFFFAOYSA-N	HMHVCUVYZFYAJI	NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1	NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1	sultiame	['sultiame', 'SULTHIAME', '61-56-3', 'Ospolot', 'Trolone', 'Sulphenyltame', 'Sulthiamine', 'Conadil', 'Contravul', 'Riker 594', 'Sultiamum', 'Elisal', 'Bayer A-168', 'Sulthiame [USAN]', '4-(1,1-Dioxido-1,2-thiazinan-2-yl)benzenesulfonamide', 'Sultiame [INN]', 'RP-10284', 'p-(Tetrahydro-2H-1,2-thiazin-2-yl)benzenesulfonamide, S,S-dioxide', 'Benzenesulfonamide, 4-(tetrahydro-2H-1,2-thiazin-2-yl)-, S,S-dioxide', 'R-594', 'sultiam', 'RIKER-594', 'CHEMBL328560', 'DTXSID4023626', '2-(p-Sulfamoylphenyl)-tetrahydro-2H-1,2-thiazine 1,1-dioxide', 'CHEBI:32171', '2H-1,2-Thiazine, tetrahydro-2-(p-sulfamoylphenyl)-, 1,1-dioxide', 'I00Q766CZ2', 'Sulthiame (USAN)', 'Benzenesulfonamide, p-(tetrahydro-2H-1,2-thiazin-2-yl)-, dioxide', 'Sultiamo', '4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide', 'Sultiamum [INN-Latin]', 'Sultiamo [INN-Spanish]', 'EINECS 200-511-0', 'BRN 1222219', 'RP 10284', 'UNII-I00Q766CZ2', 'Sulthiame, 2', 'Sulthiame (SLT)', '2-(4-Sulfamoylphenyl)-1,2-thiazixan 1,1-dioxid', 'Ospolot (TN)', 'Sultiame (JP17)', '2q1q', 'SULTHIAME [MI]', 'SULTIAME [JAN]', 'SULTIAME [MART.]', 'SULTIAME [WHO-DD]', 'Oprea1_326703', 'SCHEMBL38898', 'DTXCID503626', 'BDBM26999', 'HMS3746A19', 'BCP30158', 'Tox21_113683', '4-(Tetrahydro-2H-1,2-thiazin-2-yl)benzenesulfonamide S,S-dioxide', 'AKOS040742661', 'CS-7868', 'DB08329', 'CAS-61-56-3', 'Sultiame 100 microg/mL in Acetonitrile', 'NCGC00249907-01', 'AS-83082', 'HY-108316', 'NS00007900', 'D01787', 'G12699', 'EN300-18563625', 'Q2364943', '4-(1,1-Dioxido-1,2-thiazinan-2-yl)benzenesulfonamide #', '4-(1,1-Dioxo-1I>>6-[1,2]thiazinan-2-yl)-benzenesulfonamide', '4-(1,1-dioxo-1lambda6,2-thiazinan-2-yl)benzene-1-sulfonamide', 'p-(Tetrahydro-2H-1,2-thiazin-2-yl)benzenesulfonamide dioxide', '4-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzene-1-sulfonamide', '4-(Tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)benzenesulfonamide', '4-(TETRAHYDRO-2H-1,2-THIAZIN-2-YL)BENZENESULFONAMIDE, S,S-DIOXIDE', 'OSP', 'FT-0674777', 'sultiame', 'Sultiame', '61-56-3']	290.039499	-0.2246199999999993	negative	mcebio	pluskal_mce_1D3_H12_id
HERLZBNILRVHQN-UHFFFAOYSA-N	HERLZBNILRVHQN	O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1	O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1	CCG-203971	['CCG-203971', '1443437-74-8', 'CCG 203971', 'N-(4-Chlorophenyl)-1-[3-(2-furanyl)benzoyl]-3-piperidinecarboxamide', 'N-(4-chlorophenyl)-1-(3-(furan-2-yl)benzoyl)piperidine-3-carboxamide', 'CCG203971', 'N-(4-chlorophenyl)-1-[3-(furan-2-yl)benzoyl]piperidine-3-carboxamide', '3-Piperidinecarboxamide, N-(4-chlorophenyl)-1-[3-(2-furanyl)benzoyl]-', 'CHEMBL2398678', 'compound 8a [PMID: 23707258]', 'GTPL6763', 'SCHEMBL17728988', 'HERLZBNILRVHQN-UHFFFAOYSA-N', 'BCP20795', 'EX-A1813', 'BDBM50436236', 'NSC757973', 's8469', 'AKOS025142073', 'NSC-757973', 'SB60873', 'NCGC00387259-04', 'AC-35601', 'AS-16522', 'HY-108361', 'CS-0028459', 'A12055', 'CCG-203971, >=98% (HPLC)', 'A899246', 'Q27075767', 'CCG-203971', 'CCG-203971', '1443437-74-8']	408.12407	4.275560000000003	both	mcebio	pluskal_mce_1D3_H12_id
KIVUHCNVDWYUNP-UHFFFAOYSA-N	KIVUHCNVDWYUNP	Nc1c2ccccc2c2ccc3ccccc3c2c1	Nc1c2ccccc2c2ccc3ccccc3c2c1	6-Chrysenamine	['6-Chrysenamine', '6-AMINOCHRYSENE', '2642-98-0', 'chrysen-6-amine', 'Chrysenex', 'Chrysonex', 'Chrysen-6-ylamine', '6-Amc', 'MLS002694408', 'CHEMBL313154', 'I56L81BL2L', '6-chrysenylamine', 'NSC-80186', '6-chrysylamine', 'CCRIS 755', 'EINECS 220-149-7', 'NSC 80186', 'BRN 2114213', 'UNII-I56L81BL2L', 'AI3-52707', '6-Aminochrysene, 95%', 'Aminochrysene, 6-(AS)', 'AMINOCHRYSENE, 6-', 'NCIOpen2_004212', 'CHRYSENE, 6-AMINO-', 'SCHEMBL93764', '6-CHRYSENAMINE [MI]', 'CHEBI:93927', 'DTXSID70181017', 'KIVUHCNVDWYUNP-UHFFFAOYSA-N', 'WLN: L E6 B666J MZ', 'HMS3089G14', 'HMS3749O15', 'NSC80186', 'BDBM50128871', 'AKOS015903205', 'CP-1001', 'CS-7953', 'SMP2_000116', 'MS-23443', 'PD063423', 'SMR001560337', 'HY-108315', 'FT-0634423', 'NS00028113', 'A818443', 'J-016423', 'BRD-K00656370-001-01-4', 'Q27165680', 'DB-046951', '6-Chrysenamine', '6-Aminochrysene', '2642-98-0']	243.104799	3.062530000000001	positive	mcebio	pluskal_mce_1D3_H12_id
ZRJGMDIPCQOGNI-UHFFFAOYSA-N	ZRJGMDIPCQOGNI	COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1	COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1	1079400-07-9	['1079400-07-9', 'PF-04531083', 'N-(6-Amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl)-1-methyl-1H-pyrazole-5-carboxamide', 'PF 04531083', 'CHEMBL3589904', 'MFCD28411617', 'N-[6-Amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-1-methyl-1H-pyrazole-5-carboxamide', '40497CY7Y3', '1H-Pyrazole-5-carboxamide, N-(6-amino-5-(2-chloro-5-methoxyphenyl)-2-pyridinyl)-1-methyl-', 'N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-2-methylpyrazole-3-carboxamide', 'SCHEMBL261689', 'UNII-40497CY7Y3', 'ZRJGMDIPCQOGNI-UHFFFAOYSA-N', 'BDBM50095311', 'AKOS030621306', 'DB12468', 'AS-74235', 'SY268161', 'HY-105283', 'CS-0025617', 'NS00073355', 'PF-4531083', 'W15047', 'A934610', 'Q27258289', 'J3.546.892G', 'N-(5-(2-Chloro-5-methoxyphenyl)-6-amino-2-pyridyl)-2-methyl-2H-pyrazole-3-carboxamide', '1079400-07-9', 'PF 04531083', '1079400-07-9']	357.099252	1.3202399999999994	positive	mcebio	pluskal_mce_1D3_H12_id
QDRCGSIKAHSALR-UHFFFAOYSA-N	QDRCGSIKAHSALR	COc1c(O)ccc(S(=O)(=O)O)c1	COc1c(O)ccc(S(=O)(=O)O)c1	4-hydroxy-3-methoxybenzenesulfonic acid	['4-hydroxy-3-methoxybenzenesulfonic acid', 'Sulfogaiacol', '7134-11-4', 'Guaiacolsulfonate', 'Guaiacolsulfonic acid', 'Sulfogaiacol [INN]', '4-guaiacolsulfonic acid', 'Benzenesulfonic acid, 4-hydroxy-3-methoxy-', '6L00O0WHZR', '4-Hydroxy-3-methoxybenzenesulphonic acid', 'CHEBI:85537', '4-hydroxy-3-methoxybenzene-1-sulfonic acid', 'Guajacol-5-sulfosaure', 'UNII-6L00O0WHZR', 'SULFOGAIACOL [WHO-DD]', 'SCHEMBL1802443', 'CHEMBL2110990', 'DTXSID80991669', 'EINECS 230-434-8', '4-hydroxy-3-methoxybenzenesulfonicacid', 'AKOS028108444', 'HY-23034', 'CS-0043379', 'NS00044222', 'A901249', 'Q5613302', 'Guaiacolsulfonic acid potassium salt hemihydrate', 'MFCD07371360', '3-Methoxy-4-hydroxybenzenesulfonic acid', '1321-14-8', '4-hydroxy-3-methoxybenzenesulfonic acid', 'Sulfogaiacol', '1321-14-8']	204.009244	-0.3853299999999999	negative	mcebio	pluskal_mce_1D3_H13_id
YZBILXXOZFORFE-UHFFFAOYSA-N	YZBILXXOZFORFE	COc1cc2c(cc1)cc(C(=O)O)cc2	COc1cc2c(cc1)cc(C(=O)O)cc2	6-Methoxy-2-naphthoic acid	['6-Methoxy-2-naphthoic acid', '2471-70-7', '6-methoxynaphthalene-2-carboxylic acid', '2-Naphthalenecarboxylic acid, 6-methoxy-', 'Naproxen Impurity O', '6-Methoxy-2-naphthalenecarboxylic acid', 'NSC-408786', '2-Methoxy-6-naphthalenecarboxylic acid', '65IH1SV66A', 'MFCD00092750', '6-Methoxynaphthalene-2-carboxylic Acid (6-Methoxy-2-naphthoic Acid; 2-Carboxy-6-methoxynaphthalene)', '6-Methoxy-naphthalene-2-carboxylic acid', 'UNII-65IH1SV66A', 'Naproxen Imp. O (EP); Naproxen USP Related Compound A; Naproxen USP RC A; 2-Carboxy-6-methoxynaphthalene; Naproxen Related Compound A; Naproxen Impurity O', 'Naproxen specified impurity O [EP]', 'NSC408786', 'methoxy-2-naphthoic acid', 'SCHEMBL8132', 'Oprea1_818959', 'MLS000530758', '2-Naphthoic acid, 6-methoxy-', '6-Methoxy-2-naphthoic acid #', 'CHEMBL1510822', 'DTXSID60179448', 'CHEBI:192675', 'HMS1586L21', 'HMS2418A16', 'HMS3886I19', '6-Methoxy-2-naphthoic acid, 97%', 'HY-B2121', 's5302', 'STL231877', 'AKOS001122155', 'CCG-266596', 'FS-1706', 'SB12595', '6-Methoxy-2-naphthalene carboxylic acid', 'NAPROXEN IMPURITY O [EP IMPURITY]', 'SMR000135796', 'SY050144', 'DB-046533', 'CS-0020278', 'EU-0078635', 'M1418', 'NS00027724', 'EN300-12075', 'A817464', 'AE-907/30536019', 'SR-01000495891', 'J-015641', 'SR-01000495891-1', 'Q27263882', 'Z57981937', 'F2191-0017', '6-Methoxy-2-naphthoic acid, pharmaceutical impurity standard', '6-METHOXY-2-NAPHTHOICACID', '2-Carboxy-6-methoxynaphthalene', '6-Methoxy-2-naphthoic-acid', 'ACT06336', 'ALBB-024839', '6-mehoxy-2-Naphthoic acid Impurity', 'FT-0621185', '6-Methoxy-2-naphthoic acid', '6-Methoxy-2-naphthoic acid', '2471-70-7']	202.062994	1.60106	missing	mcebio	pluskal_mce_1D3_H13_id
XNGIFLGASWRNHJ-UHFFFAOYSA-N	XNGIFLGASWRNHJ	O=C(O)c1ccccc1C(=O)O	O=C(O)c1ccccc1C(=O)O	phthalic acid	['phthalic acid', '88-99-3', '1,2-benzenedicarboxylic acid', 'o-phthalic acid', 'benzene-1,2-dicarboxylic acid', 'Pathalic acid', 'o-dicarboxybenzene', 'o-benzenedicarboxylic acid', 'Acide phtalique', 'Kyselina ftalova', 'ortho-phthalic acid', 'Sunftal 20', 'CCRIS 1446', 'HSDB 1339', 'Orthophthalic acid', 'NSC 5348', 'EINECS 201-873-2', 'UNII-6O7F7IX66E', 'MFCD00002467', 'BRN 0608199', 'PhthalicAcid-13C2', '6O7F7IX66E', 'o-Carboxybenzoic acid', 'DTXSID8021484', 'CHEBI:29069', 'AI3-02409', 'NSC-5348', 'CHEMBL1045', 'DTXCID901484', 'EC 201-873-2', '4-09-00-03167 (Beilstein Handbook Reference)', '254110-94-6', 'Copper(ii)phthalate', 'Benzene-1,2-dicarboxylic Acid (Phthalic Acid)', 'PHTHALIC ACID (USP-RS)', 'PHTHALIC ACID [USP-RS]', 'Acide phtalique [French]', 'Kyselina ftalova [Czech]', 'PHTHALIC ACID (USP IMPURITY)', 'PHTHALIC ACID [USP IMPURITY]', 'FLUORESCEIN IMPURITY B (EP IMPURITY)', 'FLUORESCEIN IMPURITY B [EP IMPURITY]', 'FLUORESCEIN SODIUM IMPURITY B (EP IMPURITY)', 'FLUORESCEIN SODIUM IMPURITY B [EP IMPURITY]', 'Alizarinate', 'Naphthalinate', 'Phthalinate', 'Alizarinic acid', 'Phthalinic acid', 'Pathalc acd', 'Naphthalinic acid', 'o-Carboxybenzoate', '4kww', 'folpet TP2', 'phthals&#xe4;ure', 'Benzene-1,2-dicarboxylic Acid; Phthalic acid; Fluorescein Sodium Imp. B (EP); Fluorescein Imp. B (EP); Fluorescein Sodium Impurity B; Fluorescein Impurity B', 'o-Benzenedicarboxylate', 'Phthalic acid, ~99%', 'WLN: QVR BVQ', 'Phthalate standard for IC', 'Phthalic acid, 99.5%', 'bmse000391', 'PHTHALIC ACID [MI]', 'Picoxystrobin metabolite 15', 'SCHEMBL1808', '1,2-benzendicarboxylic acid', 'PHTHALIC ACID [HSDB]', 'MLS002152931', 'NSC5348', 'HMS3039E17', 'HMS3604J03', 'Phthalic acid, analytical standard', 'BCP15370', 'HY-I0508', 'STR06656', 'Phthalic acid, reagent grade, 98%', 'Tox21_200915', 'BDBM50080272', 'Phthalic Acid (Phenyl-13C6, D4)', 's6215', 'STL168879', 'AKOS000118898', 'DB02746', 'CAS-88-99-3', 'NCGC00090869-01', 'NCGC00090869-02', 'NCGC00258469-01', 'Phthalic acid, ACS reagent, >=99.5%', 'AC-14464', 'BP-21159', 'SMR001224528', 'CS-0009407', 'NS00008610', 'P0287', 'Phthalic acid, SAJ first grade, >=99.0%', 'EN300-17992', 'Phthalic acid, SAJ special grade, >=99.0%', 'C01606', 'Phthalic acid, Vetec(TM) reagent grade, 98%', 'Phthalic acid, puriss. p.a., >=99.5% (T)', 'AB-131/40237186', 'Q423876', 'J-523870', 'Z57127456', 'F3110-2832', 'Phthalic acid, European Pharmacopoeia (EP) Reference Standard', 'Phthalic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12', 'PHTHALICACID', '1,2-benzenedioic acid', 'FT-0622644', 'FT-0673874', 'phthalic acid', 'Phthalic acid', '88-99-3']	166.026609	0.97358	negative	mcebio	pluskal_mce_1D3_H13_id
WYQFJHHDOKWSHR-MNOVXSKESA-N	WYQFJHHDOKWSHR	CCC1CN(C(=O)NCC(F)(F)F)CC1c1cnc2cnc3c(cc[nH]3)n12	CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12	Upadacitinib	['Upadacitinib', '1310726-60-3', 'ABT-494', 'Rinvoq', 'Upadacitinib anhydrous', 'UNII-4RA0KN46E0', '4RA0KN46E0', 'ABT 494', 'ABBV-599 COMPONENT UPADACITINIB', 'UPADACITINIB COMPONENT OF ABBV-599', '(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide', '(3S,4R)-3-ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide', '1-Pyrrolidinecarboxamide, 3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-, (3S,4R)-', '(3S,4R)-3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-1-pyrrolidinecarboxamide', 'REL-(-)-(3S,4R)-3-ETHYL-4-(3H-IMIDAZO(1,2-A)PYRROLO(2,3-E)PYRAZIN-8-YL)-N-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-1-CARBOXAMIDE', 'upadacitinibum', 'Upadacitinib [USAN]', 'UPADACITINIB [MI]', 'Upadacitinib, ABT-494', 'Upadacitinib (USAN/INN)', 'UPADACITINIB [INN]', 'Upadacitinib [USAN:INN]', 'Upadacitinib (ABT-494)', 'UPADACITINIB [WHO-DD]', 'GTPL9246', 'SCHEMBL9991056', 'CHEMBL3622821', 'C17H19F3N6O', 'L04AA44', 'WYQFJHHDOKWSHR-MNOVXSKESA-N', 'DTXSID901027919', 'UPADACITINIB [ORANGE BOOK]', 'AMY16528', 'BCP19011', 'EX-A1628', 'BDBM50503287', 'MFCD30502663', 's8162', 'AKOS030567686', 'CS-6150', 'DB15091', 'ABT494;ABT-494;ABT 494', 'NCGC00588874-01', 'AC-30326', 'AS-56379', 'HY-19569', 'NS00133778', 'C72237', 'D10994', 'Q27074125', 'Z2831495606', '(3S,4R)-3-ETHYL-4-(3H-IMIDAZO(1,2-A)PYRROLO(2,3-E)PYRAZIN- 8-YL)-N-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-1-CARBOXAMIDE TYROSINE KINASE INHIBITOR', '(3S,4R)-3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-N-(2,2,2- trifluoroethyl)pyrrolidine-1-carboxamide', '(3S,4R)-3-ETHYL-4-(3H-IMIDAZO(1,2-A)PYRROLO(2,3-E)PYRAZIN-8-YL)-N-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-1-CARBOXAMIDE TYROSINE KINASE INHIBITOR', '1831899-72-9', 'rel-(3R,4S)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-1-pyrrolidinecarboxamide', 'upadacitinib hydrate', 'J3.590.729G', 'Upadacitinib', 'Upadacitinib', '1310726-60-3']	380.157244	2.21056	both	mcebio	pluskal_mce_1D3_H13_id
LOAUVZALPPNFOQ-UHFFFAOYSA-N	LOAUVZALPPNFOQ	O=C(O)c1nc2ccccc2cc1	O=C(O)c1nc2ccccc2cc1	Quinoline-2-carboxylic acid	['Quinoline-2-carboxylic acid', 'QUINALDIC ACID', '93-10-7', '2-Quinolinecarboxylic acid', 'Quinaldinic acid', '2-Carboxyquinoline', 'Quinolinecarboxylic acid', '1199266-78-8', '2-Quinolinylcarboxylic acid', '2-Quinoline carboxylic acid', '2-Quinolinecarboxylate', 'MFCD00006752', 'CHEBI:18386', 'P90NWT719R', '26469-60-3', 'Quinoline-2-carboxylic acid anion', 'NSC-4882', '2-quinaldic acid', 'NSC 4882', 'EINECS 202-218-3', 'BRN 0126322', 'chinaldinsaure', 'UNII-P90NWT719R', 'Chinaldinsaeure', 'Quinaldinate', 'AI3-18872', '2-Chinolincarbonsaeure', '2-Quinolinylcarboxylate', 'Quinolin-2-carboxylate', 'Quinaldic acid, 98%', 'quinoline carboxylic acid', 'quinolinium-2-carboxylate', 'quinoline-2-carboxylic acid (quinaldic acid)', 'bmse000417', 'Quinolin-2-carboxylic acid', '2-quinoline-carboxylic acid', 'Cambridge id 5116923', '2-?Quinolinecarboxylic Acid', 'QUINALDIC ACID [MI]', 'Oprea1_469219', 'Oprea1_509154', 'SCHEMBL39024', 'WLN: T66 BNJ CVQ', '5-22-03-00183 (Beilstein Handbook Reference)', 'Chinolin-2-carbonsA currencyure', 'CHEMBL1160559', 'DTXSID6059079', 'NSC4882', 'HMS1648G18', 'HMS3604O18', 'BDBM50546252', 'AKOS000119019', 'AB00802', 'AC-2457', 'CS-W002011', 'DB02428', 'FS-2156', 'HY-W002011', 'SDCCGMLS-0065930.P001', 'NCGC00330664-01', 'BP-13045', 'SY001304', 'AM20070277', 'NS00015184', 'Q0003', 'S6366', 'EN300-19301', 'C06325', '2,3-pyridinedicarboxylic acid (quinolinic acid)', 'AB01325078-02', 'AK-830/25033071', 'W-100255', 'W-204258', 'Q17189267', 'F1018-0303', 'Z104473458', 'Quinaldate', '2-quinolinecarbocylic acid', 'quinaldine acid', '2-Quinoline carboxylic acid, 99%', 'ACT10333', 'ALBB-005959', 'STK500701', 'DB-023064', 'FT-0631461', 'N-(4-chlorobenzyl)-1-(3-cyano-7-methoxyquinolin-4-yl)piperidine-4-carboxamide', 'Quinoline-2-carboxylic acid', 'Quinoline-2-carboxylic acid', '93-10-7']	173.047678	1.4498699999999998	positive	mcebio	pluskal_mce_1D3_H13_id
DBZQFUNLCALWDY-PNHWDRBUSA-N	DBZQFUNLCALWDY	Nc1c2ncn(C3OC(CO)C(O)C3O)c2ccn1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1	3-DEAZAADENOSINE	['3-DEAZAADENOSINE', '6736-58-9', '3-deaza-adenosine', '3-Deaza Adenosine', 'Deaza-Ado', '(2R,3R,4S,5R)-2-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '037V4520IY', '4-Amino-1-(beta-D-ribofuranosyl)-1H-imidazo(4,5)-pyridine', 'AD3', '3DZA', 'NSC167897', 'UNII-037V4520IY', '9-Deazaado', 'NSC-167897', 'DHCDA', 'NSC 167897', 'C^3Ado', '1hp0', '3-Deazaadenosine, 3-DeazaA', 'BIDD:GT0703', 'CHEMBL202701', 'GTPL5115', 'SCHEMBL1738519', 'DTXSID2040941', 'BDBM82055', 'MFCD00153951', 'AKOS024260271', 'CS-W014048', 'DB04546', 'HY-W013332', '(2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'NCGC00093846-07', 'AC-32285', 'AS-78389', 'PD019530', 'CAS_6736-58-9', 'NS00071576', 'A852357', 'J-700350', 'Q27073728', '1-beta-D-ribofuranosyl-1H-imidazo[4,5-c]pyridin-4-amine', '1-(beta-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine', '1H-Imidazo(4,5-c)pyridin-4-amine, 1-beta-D-ribofuranosyl-', '1H-Imidazo(4,5-c)pyridine, 4-amino-1-beta-D-ribofuranosyl-', '{1H-Imidazo[4,5-c]pyridine,} 4-amino-1-.beta.-D-ribofuranosyl-', '1H-IMIDAZO(4,5-C)PYRIDIN-4-AMINE, 1-.BETA.-D-RIBOFURANOSYL', '(2R,3R,4S,5R)-2-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol Hydrochloride;1-(beta-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine Hydrochloride', '(2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2R,3R,4S,5R)-2-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol', '86583-19-9', '3-Deazaadenosine (hydrochloride)', '3-deazaadenosine hydrochloride', '(2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride', '3-DZA HCl, c3Ado HCl', 'HY-W013332A', 'AC-32286', 'MS-24372', 'CS-0069568', 'S0787', '3-DEAZAADENOSINE', '3-Deazaadenosine (hydrochloride)', '86583-19-9']	266.101505	-2.184029999999999	both	mcebio	pluskal_mce_1D3_H13_id
TYALNCRUIKOKGP-UHFFFAOYSA-N	TYALNCRUIKOKGP	COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O	COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O	GARCINONE D	['GARCINONE D', '107390-08-9', '1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one', 'CHEMBL462879', '1,3,6-TRIHYDROXY-8-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-2-(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE', 'Garcinone-D', 'Garcinia mangostana (Mangosteen)', 'DTXSID00420547', 'HY-N6953', 'BDBM50250510', 'AKOS037514656', 'MS-27582', 'CS-0027732', 'F82147', 'Q-100046', '1,3,6-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one', '9H-Xanthen-9-one, 1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methyl-2-butenyl)-', 'FT-0686619', 'A14800', 'GARCINONE D', 'Garcinone D', '107390-08-9']	428.183503	2.3677900000000003	both	mcebio	pluskal_mce_1D3_H13_id
HSCJRCZFDFQWRP-JZMIEXBBSA-N	HSCJRCZFDFQWRP	O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	UDP-glucose	"['UDP-glucose', 'URIDINE DIPHOSPHATE GLUCOSE', '133-89-1', 'UDPG', 'UDP-alpha-D-Glucose', 'UDP-a-D-Glucose', 'co-waldenase', ""URIDINE-5'-DIPHOSPHATE-GLUCOSE"", 'UDPglucose', 'co-galactoisomerase', 'UDP-D-glucose', 'Uridine diphosphoglucose', 'Cogalactoisomerase', ""5'-Diphosphoglucose"", ""Uridine 5'-diphosphoglucose"", ""URIDINE-5'-DIPHOSPHOGLUCOSE"", 'UDP-Glc', '[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate', 'Uridine diphosphate-glucose', 'Uridine diphospho-D-glucose', 'Uridine pyrophosphate-glucose', ""Uridine 5'-diphosphate glucose"", 'V50K1D7P4Y', 'CHEBI:46229', ""Uridine 5'-diphospho-alpha-D-glucose"", ""Uridine 5'-pyrophosphate glucose ester"", ""Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester"", ""GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE"", 'UDP glucose', ""Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester"", 'Diphosphate Glucose, Uridine', 'UNII-V50K1D7P4Y', '(UDP)glucose', 'UDP-delta-glucose', '(UPD)-glucose', 'EINECS 205-121-4', 'Uridindiphosphoglucose', 'Mono-D-glucosyl ester', 'UDP-alpha-delta-Glucose', ""5''''-Diphosphoglucose"", 'UDP-glucose Disodium Salt', 'SCHEMBL454078', 'Uridine diphospho-delta-glucose', 'CHEMBL375951', 'GTPL1783', ""Uridine-5''''-Diphosphoglucose"", 'DTXSID00157902', ""Uridine 5'-diphospho-a-D-glucose"", 'COGALACTOISOMERASE [WHO-DD]', ""URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER"", 'Uridine 5-(trihydrogen diphosphate)', 'BDBM50209659', 'BDBM50423218', 'AKOS040744389', 'DB01861', 'URIDINE DIPHOSPHATE GLUCOSE [MI]', ""Uridine 5'-diphospho-alpha-delta-glucose"", 'URIDINE DIPHOSPHATE GLUCOSE [WHO-DD]', 'C00029', 'G64794', 'Q424649', ""Uridine 5'-(alpha-D-glucopyranosyl pyrophosphate)"", ""Uridine 5'-pyrophosphate a-D-glucopyranosyl ester"", ""Uridine 5'-pyrophosphate a-delta-glucopyranosyl ester"", ""uridine 5''-[3-alpha-D-glucopyranosyl dihydrogen diphosphate]"", ""Uridine 5'-(trihydrogen pyrophosphate), mono-D-glucosyl ester"", ""uridine 5'-[3-alpha-D-glucopyranosyl dihydrogen diphosphate]"", ""Uridine 5'-(trihydrogen diphosphate) alpha-D-gucopyranosyl ester"", ""Uridine 5'-pyrophosphate, alpha-D-glucopyranosyl ester (6CI,7CI)"", ""Uridine 5'-(trihydrogen diphosphate), P'-a-D-glucopyranosyl ester (9CI)"", ""Uridine 5/'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester"", ""URIDINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-.ALPHA.-D- GLUCOPYRANOSYL ESTER"", ""URIDINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-.ALPHA.-D-GLUCOPYRANOSYL ESTER"", ""Uridine 5'-(trihydrogen pyrophosphate), mono-alpha-D-glucopyranosyl ester (8CI)"", '[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)', 'C15H24N2O17P2', 'C15-H24-N2-O17-P2', 'D07MIE', 'D0DP9H', ""Uridine 5'-(trihydrogen diphosphate) P'-alpha-D-glucopyranosyl ester"", '28053-08-9', 'Uridine 5′-diphosphoglucose (disodium salt)', 'UDPG sodium salt', ""Uridine(5')disodiodiphospho(1)-alpha-D-glucose"", ""Uridine 5'-diphosphoglucose disodium"", 'UYD77NZ2JQ', ""Uridine 5'-diphosphoglucose disodium salt"", 'disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate', '((2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl ((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)diphosphate sodium', ""Uridine 5'-diphosphoglucose disodium salt hydrate"", 'Toxepasi (TN)', '117756-22-6', 'DisodiumUDP-glucose', 'Bivitox (TN)', 'UDP-Glucose sodium salt', 'UNII-UYD77NZ2JQ', 'Cogalactoisomerase sodium salt', 'UDP-a-D-Glucose sodium salt', 'COGALACTOISOMERASE SODIUM', 'CHEMBL5081317', 'DTXSID60182331', 'EINECS 248-801-6', ""Uridine 5'-diphosphoglucose disodium salt from Saccharomyces cerevisiae"", 'AKOS025312542', ""Uridine 5'-diphosphoglucose disodium sal"", 'COGALACTOISOMERASE SODIUM [WHO-DD]', 'D07738', 'A855605', 'J-700267', ""Uridine 5'-diphosphoglucose disodium salt, >=98.0% (HPLC)"", ""URIDINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-.ALPHA.-D-GLUCOPYRANOSYL ESTER, SODIUM SALT (1:2)"", 'UDP-D-Glucose (disodium salt)', 'UDP-glucose', 'Uridine 5′-diphosphoglucose (disodium salt)', '28053-08-9']"	566.055021	-2.99392	both	mcebio	pluskal_mce_1D3_H13_id
KPXIBWGPZSPABK-FXAWDEMLSA-N	KPXIBWGPZSPABK	CC(C)c1c(O)c2c(cc1)C1(C)CCC3=C(COC3=O)C1CC2	CC(C)c1c(O)c2c(cc1)[C@@]1(C)CCC3=C(COC3=O)[C@@H]1CC2	Triptophenolide	['Triptophenolide', '74285-86-2', 'Hypolide', '(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one', 'Phenanthro[1,2-c]furan-1(3H)-one,3b,4,5,9b,10,11-hexahydro-6-hydroxy-9b-methyl-7-(1-methylethyl)-,(3bR,9bS)-', 'Tryptophenolide', 'Hypolide;(+)-Triptophenolide', '(-)-triptophenolide', 'Spectrum_001722', 'SpecPlus_000566', 'Spectrum2_001618', 'Spectrum3_001928', 'Spectrum4_001660', 'Spectrum5_000539', 'Hypolide (Triptophenolide)', 'BSPBio_003528', 'KBioGR_002159', 'KBioSS_002202', 'Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-hydroxy-9b-methyl-7-(1-methylethyl)-, (3bR-trans)-', 'DivK1c_006662', 'SPECTRUM1504005', 'SPBio_001655', 'CHEMBL3039217', 'SCHEMBL19236270', 'KBio1_001606', 'KBio2_002202', 'KBio2_004770', 'KBio2_007338', 'KBio3_002756', 'DTXSID80995809', 'CHEBI:114185', 'BCP26008', 'HY-N0475', 'BDBM50199857', 'CCG-38739', 'MFCD00210567', 's9045', 'AKOS015897179', 'CS-3764', 'SDCCGMLS-0066775.P001', 'AC-34444', 'MS-24563', '1ST180197', 'A838080', 'SR-05000002569', 'SR-05000002569-1', 'BRD-K73210450-001-02-3', 'BRD-K73210450-001-03-1', 'Q27195253', '(3BR,9BS)-6-HYDROXY-7-ISOPROPYL-9B-METHYL-3H,3BH,4H,5H,10H,11H-PHENANTHRO[1,2-C]FURAN-1-ONE', '(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one', '6-hydroxy-7-isopropyl-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one', '6-Hydroxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one', 'Triptophenolide(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one; Tryptophenolide; Phenanthro[1,2-c]furan-1(3H)-one,3b,4,5,9b,10,11-hexahydro-6-hydroxy-9b-methyl-7-(1-methylethyl)-,(3bR,9bS)-', 'Triptohenolide', '(+)-Triptophenolide', 'Hypolide; (+)-Triptophenolide', 'Triptophenolide', 'Triptophenolide', '74285-86-2']	312.172545	3.3563600000000022	both	mcebio	pluskal_mce_1D3_H13_id
RKFAZBXYICVSKP-AATRIKPKSA-N	RKFAZBXYICVSKP	CC=Cc1cc(OC)c(OC)cc1OC	C/C=C/c1cc(OC)c(OC)cc1OC	alpha-Asarone	['alpha-Asarone', '2883-98-9', 'Asarone', 'TRANS-ASARONE', 'trans-Isoasarone', 'trans-Isoasaron', 'Asaron', '494-40-6', 'Asarum camphor', 'Etherophenol', 'Asarabacca camphor', '1,2,4-Trimethoxy-5-(1-propenyl)benzene', '1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene', '2,4,5-Trimethoxy-1-propenylbenzene', '(E)-Asarone', 'A-ASARONE', 'Isoasaron', 'alpha-Asaron', '1,2,4-Trimethoxy-5-propenylbenzene', '1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene', 'DQY9PNE5FK', '(E)-1,2,4-Trimethoxy-5-prop-1-enylbenzene', 'Benzene, 1,2,4-trimethoxy-5-propenyl-, (E)-', 'Benzene, 1,2,4-trimethoxy-5-(1E)-1-propenyl-', 'Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-', 'benzene, 1,2,4-trimethoxy-5-(1E)-1-propen-1-yl-', 'CHEMBL333306', 'CHEBI:78309', 'Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-', '(E)-2,4,5-Trimethoxypropenylbenzene', '1,2,4-trimethoxy-5-propenyl-benzene', '(E)-1,2,4-TRIMETHOXY-5-(PROP-1-EN-1-YL)BENZENE', 'Benzene, 1,2,4-trimethoxy-5-propenyl-', 'trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene', 'cis-Asarone', 'CCRIS 1596', 'HSDB 3464', '(E)-1,2,4-trimethoxy-5-(prop-1-enyl)benzene', 'UNII-DQY9PNE5FK', 'EINECS 220-743-6', 'BRN 1910606', 'AI3-36725', 'alpha -Asarone', '(alpha)-asarone', 'ZE-Asarone', '(E)-1,2,4-Trimethoxy-5-(1-propenyl)benzene', 'Benzene, 1,2,4-trimethoxy-5-propenyl-, trans-', 'trans-alpha-Asarone', '??-Asarone', 'Isoasaron (6CI)', 'EINECS 207-788-7', 'NSC 107257', 'Alpha-Asarone ,(S)', '1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene', 'alpha-Asarone, 98%', '-Asarone;trans-Asarone', '.ALPHA.-ASARONE', 'ASARONE, ALPHA-', '.ALPHA.-ASARON', 'ASARONE [HSDB]', 'Trans-(alpha )-asarone', 'ASARONE [WHO-DD]', 'Alpha-asarone alpha-asarone', '4-06-00-07476 (Beilstein Handbook Reference)', 'SCHEMBL528746', 'MEGxp0_001333', 'GTPL13278', 'DTXSID00871878', '2,5-Trimethoxy-1-propenylbenzene', 'alpha-Asarone, analytical standard', 'HMS3885L22', 'BCP15389', 'HY-N0700', 'BBL028099', 'BDBM50240783', 'Benzene,2,4-trimethoxy-5-propenyl-', 'MFCD00064457', 'NSC107257', 's4772', 'STL146379', 'AKOS001590148', 'trans-2,4,5-Trimethoxypropenylbenzene', 'CCG-266644', 'CS-5520', 'NSC-107257', 'AC-34898', 'AS-13278', 'Benzene,2,4-trimethoxy-5-(1-propenyl)-', '1,2,4-Trimethoxy-5-propenyl-(E)-Benzene', '1,2,4-Trimethoxy-5-propenyl-trans-Benzene', '1,2,4-trimethoxy-5-trans-propenyl-benzene', '1ST157895', 'NS00076210', 'C17846', 'N10790', '1,2,4-Trimethoxy-5-(1-propenyl)-(E)-Benzene', '1,2,4-Trimethoxy-5-[(1E)-1-propenyl]benzene', '1,2,4-Trimethoxy-5-(1E)-1-propen-1-ylbenzene', 'A819627', 'Q419658', 'ASARONE;2,4,5-TRIMETHOXY-1-PROPENYLBENZENE', 'benzene, 1,2,4-trimethoxy-5-[(1E)-1-propenyl]-', 'Q-100365', 'alpha-AsaroneTRANS-ASARONE; trans-Isoasarone; trans-Isoasaron', 'trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene trans-1-Propenyl-2,4,5-trimethoxybenzene', '17-(1,5-Dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol; compound with 1,2,4-trimethoxy-5-propenyl-benzene (Alphaasarone and cholesterol)', 'InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5', 'Azaron', '1,2,4-trimethoxy-5-[(1E)-prop-1-enyl]benzene', 'α-Asarone; trans-Asarone', 'alpha-Asarone', 'alpha-Asarone', '2883-98-9']	208.109944	1.30356	positive	mcebio	pluskal_mce_1D3_H13_id
ZMISODWVFHHWNR-UHFFFAOYSA-N	ZMISODWVFHHWNR	OC(c1ccccc1)(c1ccccc1)C1CCNCC1	OC(c1ccccc1)(c1ccccc1)C1CCNCC1	Azacyclonol	['Azacyclonol', '115-46-8', 'diphenyl(piperidin-4-yl)methanol', 'alpha,alpha-diphenyl-4-piperidinomethanol', 'Frenquel', 'alpha-(4-Piperidyl)benzhydrol', 'alpha,alpha-Diphenyl-4-piperidinemethanol', 'Ataractan', 'gamma-Pipradol', '4-Piperidinemethanol, alpha,alpha-diphenyl-', 'Diphenyl(4-piperidinyl)methanol', 'Calmeran', 'Diphenyl-piperidin-4-yl-methanol', 'MER 17', 'Frenoton', 'Psychosan', 'Diphenyl-4-piperidylmethanol', 'MFCD00066980', '2MMR990PEM', 'MLS000558844', 'CHEMBL127508', 'DTXSID2045280', '4-(Diphenylhydroxymethyl)piperidine', 'NCGC00016366-01', 'CAS-115-46-8', 'SMR000149160', 'Diphenyl(piperidin-4-yl)methanol (Azacyclonol)', '4-Piperidinemethanol, .alpha.,.alpha.-diphenyl-', 'DTXCID0025280', 'Azaciclonolo [DCIT]', 'Azaciclonolo', 'Azacyclonolum', 'Azacyklonol', 'Azacyclonol [INN:BAN]', 'Azacyclonolum [INN-Latin]', 'EINECS 204-092-5', 'UNII-2MMR990PEM', 'BRN 0230221', 'y-pipradol', '.gamma.-Pipradol', 'Prestwick_84', 'AZACYCLONOL [MI]', 'Maybridge3_001033', 'Opera_ID_1183', 'Prestwick0_000093', 'Prestwick1_000093', 'Prestwick2_000093', 'Prestwick3_000093', 'AZACYCLONOL [INN]', 'a-(4-Piperidyl)benzhydrol', 'EC 204-092-5', 'Azacyclonol (MDL 4829)', 'Oprea1_114075', 'Oprea1_848733', 'AZACYCLONOL [WHO-DD]', 'BSPBio_000046', 'diphenyl 4-piperidyl carbinol', 'MLS001201777', 'SCHEMBL241817', 'SPBio_001985', 'BPBio1_000052', 'CHEBI:93706', '.alpha.-(4-Piperidyl)benzhydrol', 'Diphenyl(4-piperidinyl)methanol #', 'HMS1433O21', 'HMS1568C08', 'HMS2095C08', 'HMS2230G14', 'HMS3652K11', 'HMS3712C08', 'HMS3885E13', '4-(hydroxydiphenylmethyl)piperidine', 'HY-B0530', 'MDL 4829', '4-(diphenylhydroxymethyl) piperidine', 'Tox21_110399', 'AC2248', 'BDBM50017724', 'CCG-51239', 's3196', 'AKOS000121583', 'Tox21_110399_1', '4-(hydroxy-diphenyl-methyl)-piperidine', 'AC-2127', 'IDI1_012420', 'NCGC00016366-02', 'NCGC00016366-04', 'NCGC00179677-01', 'AS-13114', 'phenyl(4-(piperidin-1-yl)phenyl)methanol', 'SY036924', 'alpha, alpha-diphenyl-4-piperidinemethanol', 'alpha,alpha -diphenyl-4-piperidinemethanol', 'alpha,alpha-Diphenyl-4-Piperidine Methanol', 'alpha,alpha -diphenyl-4-piperidine-methanol', 'AM20020238', 'FT-0622512', 'NS00003707', 'P1369', 'SW196396-3', 'TERFENADINE IMPURITY I [EP IMPURITY]', '.alpha.,.alpha.-Diphenyl-4-piperidinemethanol', 'EN300-17628', 'SR-01000640550', 'J-003293', 'J-523943', 'Q4832014', 'SR-01000640550-1', 'SR-01000640550-4', 'BRD-K97061094-001-03-2', 'Z56969317', 'Azacyclonol (alpha,alpha-Diphenyl-4-piperidinomethanol)', 'FEXOFENADINE HYDROCHLORIDE IMPURITY E [EP IMPURITY]', '|A inverted exclamation mark,|A inverted exclamation mark-Diphenyl-4-piperidinemethanol', 'ACT07452', 'BBL010986', 'STK802108', 'DB-041270', 'Diphenyl(piperidin-4-yl)methanol (Azacyclonol; Pipradrol 4-Isomer)', 'Diphenyl(piperidin-4-yl)methanol (Azacyclonol; Pipradrol 4-Isomer) 1.0 mg/ml in Methanol', 'γ-pipradol', 'Azacyclonol', 'Azacyclonol', '115-46-8']	267.162314	2.8126800000000003	positive	mcebio	pluskal_mce_1D3_H14_id
XCKGFJPFEHHHQA-UHFFFAOYSA-N	XCKGFJPFEHHHQA	CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1	CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1	4314-14-1	['4314-14-1', 'Solvent Yellow 16', '3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-(phenylazo)-', '119371-24-3', 'Disperse yellow 16', '5-methyl-2-phenyl-4-phenyldiazenyl-4H-pyrazol-3-one', 'MFCD00068448', '3-METHYL-1-PHENYL-4-[(1E)-2-PHENYLDIAZEN-1-YL]-4,5-DIHYDRO-1H-PYRAZOL-5-ONE', '3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-(2-phenyldiazenyl)-', '3H-pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[2-phenyldiazenyl]-', '2,4-Dihydro-5-methyl-2-phenyl-4-(phenylazo)-3H-pyrazol-3-one', 'EINECS 224-330-1', 'EC 224-330-1', 'CBDivE_001861', 'CBDivE_002727', 'MLS000584191', 'SCHEMBL305974', 'UNII-N83897KOD7', 'CHEMBL1555840', 'DTXSID5052098', 'XCKGFJPFEHHHQA-ISLYRVAYSA-N', 'XCKGFJPFEHHHQA-UHFFFAOYSA-N', 'HMS2622N21', 'HY-D0370', 'Sudan Yellow 3G = 3-Methyl-1-phenyl-4-(phenylazo)-pyrapl-5-ol', '5-methyl-2-phenyl-4-(phenyldiazenyl)-2,4-dihydro-3H-pyrazol-3-one', 'AKOS001484845', 'AKOS021984259', 'AKOS028108477', 'NCGC00245816-01', 'MS-23949', 'PD127380', 'PD130463', 'SMR000203354', 'C.I.Solvent Yellow 16 (C.I.12700)', 'CS-0010372', 'NS00004338', 'G12183', 'AE-641/00367019', 'SR-01000106165', 'SR-01000106165-1', 'W-109963', '2,4-2H-5-methyl-2-phenyl-4-(phenylazo)-3H-pyrazol-3-one', '(E)-3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5(4H)-one', '3-methyl-1-phenyl-4-(2-phenyldiazen-1-yl)-4,5-dihydro-1H-pyrazol-5-one', '5-methyl-2-phenyl-4-[(E)-phenyldiazenyl]-2,4-dihydro-3H-pyrazol-3-one', 'C.I.12700', 'FT-0700910', '5-methyl-2-phenyl-4-[(E)-phenyldiazenyl]-4H-pyrazol-3-one', '4314-14-1', 'Solvent Yellow 16', '4314-14-1']	278.116761	2.800380000000001	positive	mcebio	pluskal_mce_1D3_H14_id
MRQIXHXHHPWVIL-UHFFFAOYSA-N	MRQIXHXHHPWVIL	Oc1c(N=Nc2ccccc2)c2ccccc2cc1	Oc1c(N=Nc2ccccc2)c2ccccc2cc1	Sudan I	"['Sudan I', '842-07-9', 'Solvent Yellow 14', '1-Phenylazo-2-naphthol', 'C.I. Solvent Yellow 14', '1-(Phenylazo)-2-naphthalenol', 'Fast Orange', 'Grasal Orange', 'Soudan I', 'SUDAN 1', 'Dunkelgelb', 'Pyronalorange', 'Carminaph', 'Fettorange lg', 'Cerotinorange G', 'Organol Orange', 'Stearix Orange', 'Fettorange R', 'Motiorange R', 'Scharlach B', 'Calcogas M', 'Orange Pel', 'Fettorange 4a', 'Grasan Orange R', 'Sansel Orange G', 'Ceres Orange R', 'Enial Orange I', 'Oleal Orange R', 'Sudan Orange R', 'Sudan Orange RA', 'Atul Orange R', 'Resinol Orange R', 'Somalia Orange I', 'Fat Orange G', 'Fat Orange I', 'Fat Orange R', 'Sudan J', 'Fat Orange RS', 'Resoform Orange G', 'Waxoline Yellow I', 'Fat Orange 4A', 'Lacquer Orange VG', 'Waxakol Orange GL', 'Fat Soluble Orange', ""Orange A L'Huile"", 'Calcogas Orange NC', 'Silotras Orange TR', 'Waxoline Yellow IM', 'Waxoline Yellow IP', 'Waxoline Yellow IS', '2-Naphthalenol, 1-(phenylazo)-', '2-Naphtholazobenzene', 'Dispersol Yellow PP', 'Orange Insoluble Olg', 'Tertrogras Orange SV', 'Sudan Orange RA New', 'Morton Orange Y', '1-Benzoazo-2-naphthol', 'Benzeneazo-beta-naphthol', 'Plastoresin Orange F4A', 'Orange Resenole No. 3', 'Orange 2 Insoluble', 'Solvent Yellow No. 14', ""Orange Soluble A L'Huile"", 'Benzene-1-azo-2-naphthol', 'Disperse Yellow 97', '1-(phenyldiazenyl)naphthalen-2-ol', 'Orange 3RA Soluble in Grease', '2-Naphthol, 1-(phenylazo)-', '2-Hydroxynaphthyl-1-azobenzene', '1-Benzeneazo-2-naphthol', '1-phenyldiazenylnaphthalen-2-ol', '1-Phenylazo-beta-naphthol', 'C.I. 12055', '2-Hydroxy-1-phenylazonaphthalene', 'NCI-C53929', 'CI 12055', 'ci solvent yellow 14', 'Zlut rozpoustedlova 14', 'C16H12N2O', '1-(Phenylazo)-2-naphthol', 'C.I Solvent yellow 14', 'Benzeneazo-.beta.-naphthol', '(E)-1-(phenyldiazenyl)naphthalen-2-ol', '1-Phenylazo-.beta.-naphthol', '48I7IBB68J', 'DTXSID4021135', 'CHEBI:30958', '1-[(E)-Phenyldiazenyl]-2-naphthol', 'MFCD00003911', 'NSC-11227', 'NSC-51524', '40339-35-3', '2-Naphthalenol, 1-(2-phenyldiazenyl)-', 'Fettorange IG', 'Orange Resenole 3', 'WLN: L66J BNUNR& CQ', 'DTXCID50809767', 'C.I. Disperse Yellow 97', 'alpha-Phenylazo-beta-naphthol', 'CAS-842-07-9', 'CCRIS 174', 'Zlut rozpoustedlova 14 [Czech]', 'HSDB 4132', 'EINECS 212-668-2', 'NSC 11227', 'NSC 51524', '1-(2-PHENYLHYDRAZIN-1-YLIDENE)NAPHTHALEN-2-ONE', 'BRN 0651992', 'UNII-48I7IBB68J', 'C. I. Solvent Yellow 14', 'Sudangelb', 'Sudan  centn', 'Sudan 1 100 microg/mL in Acetonitrile', 'Waxoline Orange EP-FW', 'SUDAN I [IARC]', 'SCHEMBL51451', 'Sudan I, analytical standard', '4-16-00-00228 (Beilstein Handbook Reference)', 'SCHEMBL333149', '2-Naphthalenol, 1-(phenylazo)', 'CHEMBL1397023', 'SCHEMBL11876526', 'SCHEMBL11876532', '1-(2-Hydroxynaphthyl)azobenzene', 'DTXSID50873448', 'DTXSID90873447', 'MRQIXHXHHPWVIL-ISLYRVAYSA-N', 'MRQIXHXHHPWVIL-UHFFFAOYSA-N', 'Sudan I, Dye content >=95 %', 'ZONYAPYTDIVJGG-VLGSPTGOSA-N', '1-(Phenyldiazenyl)-2-naphthol #', '.alpha.-Phenylazo-.beta.-naphthol', 'Sudan I (C.I. 12055)', '1-(Phenylazo)-2-hydroxynaphthalene', 'AMY22421', 'HY-D0024', 'NSC11227', 'NSC51524', 'Tox21_200511', 'Tox21_300297', 's6191', 'AKOS003581973', 'AKOS028109814', '1-[(Phenyliminio)amino]-2-naphtholate', 'CS-5362', '1-[(Z)-Phenyldiazenyl]naphthalen-2-ol', 'C.I. SOLVENT YELLOW 14 [HSDB]', 'NCGC00164031-01', 'NCGC00164031-02', 'NCGC00164031-03', 'NCGC00254059-01', 'NCGC00258065-01', '1-(2-phenyldiazen-1-yl)naphthalen-2-ol', 'AC-34716', 'NCI60_000270', 'NCI60_004248', '1,2-Naphthalenedione, 1-(phenylhydrazone)', '1-[(1E)-2-Phenyldiazenyl]-2-naphthalenol', 'NS00000074', 'P0585', 'EN300-21432', 'C19525', 'Q901018', '(E)-1-(2-Phenyldiazen-2-ium-1-yl)naphthalen-2-olate', 'Z104496932', '1-[(Z)-2-Phenylhydrazin-1-ylidene]naphthalen-2(1H)-one', '71351-99-0', '1-PHENYL-D5-AZO-2-NAPHTHOL', 'Scarlet B', '1-[(E)-phenyldiazenyl]naphthalen-2-ol', '1-[(E)-Phenylazo]naphthalene-2-ol', '1,2-Naphthalenedione 1-phenylhydrazone', '1-(Phenyldiazenyl)naphthalen-2-ol, >95%', 'FT-0674689', 'FT-0674690', 'J3.602.610C', '(1Z)-1-(2-Phenylhydrazono)naphthalene-2(1H)-one', 'Sudan I', 'Sudan I', '842-07-9']"	248.094963	3.3087500000000025	positive	mcebio	pluskal_mce_1D3_H14_id
YOAWSYSKQHLFPM-UHFFFAOYSA-N	YOAWSYSKQHLFPM	Nc1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	Nc1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2	6-Aminofluorescein	"['6-Aminofluorescein', '51649-83-3', 'Fluoresceinamine isomer II', ""6-Amino-3',6'-dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", ""5-amino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one"", 'Fluoresceinamine, Isomer 2,', '6-AF', ""6-amino-3',6'-dihydroxy-3h-spiro[2-benzofuran-1,9'-xanthen]-3-one"", 'MFCD00005051', '6-AMINOFLUORESCEIN (ISOMER II)', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6-amino-3',6'-dihydroxy-"", '2-Aminofluorescein', ""6-AMINO-3',6'-DIHYDROXYSPIRO[2-BENZOFURAN-1,9'-XANTHEN]-3-ONE"", ""6-Amino-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-(9H)xanthen]-3-one"", ""6-Amino-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 6-amino-3',6'-dihydroxy-"", 'EINECS 257-334-7', 'Fluorescein amine II', 'FCA II', 'Fluorescein amine isomer II', 'SCHEMBL216815', 'QC9B6K6F63', '5-Aminofluorescein (Isomer 2)', 'Fluorescein, 6-amino- (7CI)', 'HY-D0022A', 'YOAWSYSKQHLFPM-UHFFFAOYSA-', 'DTXSID40199588', 'STL280255', 'AKOS005208671', 'CS-3857', 'AS-72049', 'PD063765', 'A0864', 'NS00006382', 'F-2947', 'T70992', 'BIS(2-HYDROXYETHYL)DITHIOCARBAMICACIDZINCSALT', 'F04-0023', ""5-amino-3',6'-dihydroxy-spiro[isobenzofuran-3,9'-xanthene]-1-one"", ""6-Amino-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one"", '6-Aminofluorescein, BioReagent, suitable for fluorescence, ~95% (HPLC)', 'InChI=1/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H,21H2', 'Fluoresceinamine,isomerii', 'FT-0626460', '6-Aminofluorescein', '6-Aminofluorescein', '51649-83-3']"	347.079373	0.79891	both	mcebio	pluskal_mce_1D3_H14_id
XFDJYSQDBULQSI-UHFFFAOYSA-N	XFDJYSQDBULQSI	CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O	CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O	doxapram	['doxapram', '309-29-5', 'Dopram', '1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one', 'Doxapramum', 'Docatone', '2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-', 'Doxapram [USP:JAN]', 'Doxapramum [INN-Latin]', '1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone', 'Doxapram HCL', 'HSDB 3318', 'CHEBI:681848', '2-Pyrrolidinone, 1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-', 'EINECS 206-216-3', 'Doxapram (INN)', 'BRN 0628691', '1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one', '1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one', '2-Pyrrolidinone, 1-ethyl-4-(2-(4-morpholinyl)ethyl)-3,3-diphenyl-', 'UNII-94F3830Q73', 'AHR-619', '94F3830Q73', 'DTXSID2022963', '309-29-5 (free)', 'Doxapram (USP:JAN)', 'DOXAPRAM [INN]', 'Doxapramum (INN-Latin)', '1-ethyl-4- (2-morpholin-4-ylethyl)- 3,3-diphenyl-pyrrolidin-2-one', 'Doxapram (USP:INN:BAN:JAN)', 'Doxapram [USP:INN:BAN:JAN]', '1-Ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-2-pyrrolidinone', 'C24H30N2O2', '(+/-)-1-ETHYL-4-(2-MORPHOLINOETHYL)-3,3-DIPHENYL-2-PYRROLIDINONE', '1-ETHYL-4-(2-(4-MORPHOLINYL)ETHYL)-3,3-DIPHENYL-2-PYRROLIDINONE', '2-PYRROLIDINONE, 1-ETHYL-4-(2-(4-MORPHOLINYL)ETHYL)-3,3-DIPHENYL-, (+/-)-', 'Docatone (TN)', '(+-)-doxapram', 'Doxapram [INN:BAN]', 'NCGC00167459-01', '1-ethyl-4-(2-(morpholin-4-yl)ethyl)-3,3-diphenylpyrrolidin-2-one', 'Doxapram?', 'DOPREAM', '(+/-)-doxapram', 'DOXAPRAM [HSDB]', 'DOXAPRAM [JAN]', 'DOXAPRAM [MI]', 'DOXAPRAM [VANDF]', 'DOXAPRAM [WHO-DD]', 'CHEMBL1754', 'Oprea1_016788', 'SCHEMBL644504', 'DTXCID002963', 'GTPL7169', 'R07AB01', 'HMS3886I17', 'BCP04484', 'HY-B0551', 'BDBM50505297', 's5257', 'STK634791', 'AKOS005266711', 'BCP9000625', 'CCG-268390', 'DB00561', 'SB18932', 'AC-12510', 'AC-30628', 'AS-76170', 'BCP0726000068', 'NS00001120', 'C15540', 'D07873', 'EN300-123060', 'AB00698528-03', 'AB00698528_07', 'Q737743', 'J-018198', 'BRD-A46179541-003-01-5', '1-Ethyl-4-(2-morpholin-4-yl-ethyl)-3,3-diphenyl-pyrrolidin-2-one', '1-Ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-2-pyrrolidinone #', '7081-53-0', 'Doxapram (hydrochloride hydrate)', 'Doxapram hydrochloride monohydrate', 'Doxapram hydrochloride hydrate', 'DoxapraM interMediate', '15083-72-4', 'P5RU6UOQ5Y', '1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one;hydrate;hydrochloride', '1-ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one hydrochloride hydrate', '2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-,monohydrochloride, monohydrate', 'NSC-170958', 'NSC-760347', '2-Pyrrolidinone, 1-ethyl-4-(2-(4-morpholinyl)ethyl)-3,3-diphenyl-, monohydrochloride, monohydrate', 'DOXAPRAMHYDROCHLORIDE', '1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one hydrochloride hydrate(1:x:x)', 'Doxapram HCl H2O', 'AHR 619', '1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone hydrochloride hydrate', '2-Pyrrolidinone, 1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-, monohydrochloride, monohydrate', 'UNII-P5RU6UOQ5Y', 'Dopram (TN)', 'MFCD09954698', 'Doxapram HCl hydrate', 'Doxapram hydrochloride [USAN:USP:JAN]', '2-Pyrrolidinone, 1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-, monohydrochloride', 'Dopram hydrochloride hydrate', 'SCHEMBL40643', 'Respiram hydrochloride hydrate', 'Stimulex hydrochloride hydrate', 'Doxapram hydrochloride (USP)', 'DOXAPRAM HCL MONOHYDRATE', 'CHEMBL3989519', 'HY-B0551A', 'DTXSID60991081', 'ACT04768', 'AMY17940', 'BCP04771', 'DOXAPRAM HYDROCHLORIDE [USAN]', 's4037', 'DOXAPRAM HYDROCHLORIDE [VANDF]', 'AKOS015950783', 'DOXAPRAM HYDROCHLORIDE [MART.]', 'BCP9000626', 'CCG-269048', 'DOXAPRAM HYDROCHLORIDE [USP-RS]', 'DOXAPRAM HYDROCHLORIDE [WHO-DD]', 'Doxapram hydrochloride hydrate (JP17)', 'NSC 760347', '1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone monohydrochloride monohydrate', 'AC-24281', 'BS-44778', 'BCP0726000004', 'DOXAPRAM HYDROCHLORIDE [GREEN BOOK]', 'DB-055455', 'DOXAPRAM HYDROCHLORIDE [ORANGE BOOK]', 'DOXAPRAM HYDROCHLORIDE HYDRATE [JAN]', 'DOXAPRAM HYDROCHLORIDE [EP MONOGRAPH]', 'FT-0630362', 'SW197706-2', 'DOXAPRAM HYDROCHLORIDE [USP MONOGRAPH]', 'C76261', 'D01872', 'DOXAPRAM HYDROCHLORIDE MONOHYDRATE [MI]', 'EN300-268134', 'A837002', 'Q27114354', 'Z2569809969', '1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenyl-pyrrolidin-2-one hydrate hydrochloride', '1-ETHYL-4-(2-MORPHOLINOETHYL)-3,3-DIPHENYL-2-PYRROLIDINONE HYDROCHLORIDE', '1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one xhydrochloride yhydrate', '1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-onehydrochloridehydrate(1:x:x)', '1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-2-pyrrolidinone hydrate hydrochloride', '1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrate hydrochloride', '2-PYRROLIDINONE, 1-ETHYL-4-(2-MORPHOLINOETHYL)-3,3-DIPHENYL-, HYDROCHLORIDE', 'Doxapram Hydrochloride Monohydrate 1.0 mg/ml in Methanol (as anhydrous free base)', '(+-)-1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone monohydrochloride monohydrate', '(+/-)-1-ETHYL-4-(2-MORPHOLINOETHYL)-3,3-DIPHENYL-2-PYRROLIDINONE MONOHYDROCHLORIDE MONOHYDRATE', '1-Ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one--hydrogen chloride--water (1/1/1)', '2-PYRROLIDINONE, 1-ETHYL-4-(2-(4-MORPHOLINYL)ETHYL)-3,3-DIPHENYL-, HYDROCHLORIDE (1:1)', '2-Pyrrolidinone, 1-ethyl-4-(2-(4-morpholinyl)ethyl)-3,3-diphenyl-, monohydrochloride, monohydrate, (+-)-', '2-PYRROLIDINONE, 1-ETHYL-4-(2-(4-MORPHOLINYL)ETHYL)-3,3-DIPHENYL-, MONOHYDROCHLORIDE, MONOHYDRATE, (+/-)-', 'doxapram', 'Doxapram (hydrochloride hydrate)', '7081-53-0']	378.230728	3.063880000000001	positive	mcebio	pluskal_mce_1D3_H14_id
UXADOQPNKNTIHB-UHFFFAOYSA-N	UXADOQPNKNTIHB	Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1	Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1	Clofentezine	['Clofentezine', '74115-24-5', '3,6-Bis(2-chlorophenyl)-1,2,4,5-tetrazine', 'Bisclofentazin', 'Bisclofentazine', '1,2,4,5-Tetrazine, 3,6-bis(2-chlorophenyl)-', 'Acaristop', '3,6-Bis(o-chlorophenyl)-1,2,4,5-tetrazine', 'DTXSID9023881', 'CHEBI:39315', 'JS4U0R0033', 'Clofentezine 10 microg/mL in Cyclohexane', 'Panatac', 'Apollo (pesticide)', 'Apollo 50W', 'DTXCID703881', 'bisclofentezin', 'Caswell No. 593A', 'CAS-74115-24-5', 'NC 21314', 'EINECS 277-728-2', 'EPA Pesticide Chemical Code 125501', 'UNII-JS4U0R0033', 'Clofentezine [ANSI:BSI:ISO]', 'Clofentezine solution', 'CLOFENTEZINE [MI]', 'CLOFENTEZINE [ISO]', 'SCHEMBL74002', 'CHEMBL17888', 'AMY37209', 'HY-B2066', 'ZCA11524', 'Tox21_201688', 'Tox21_300904', 'MFCD00143998', 'AKOS015902583', 'CS-5202', 'NCGC00163794-01', 'NCGC00163794-02', 'NCGC00163794-03', 'NCGC00163794-04', 'NCGC00254808-01', 'NCGC00259237-01', 'AC-12667', 'AS-76292', 'NC-21314', 'DB-055841', 'NS00005836', 'C18576', 'Clofentezine, PESTANAL(R), analytical standard', 'Q2979540', 'W-104432', 'Pesticide4_Clofentezine_C14H8Cl2N4_1,2,4,5-Tetrazine, 3,6-bis(2-chlorophenyl)-', 'FT-0603205', 'Clofentezine', 'Clofentezine', '74115-24-5']	302.012602	3.147360000000001	missing	mcebio	pluskal_mce_1D3_H14_id
ZDIGNSYAACHWNL-UHFFFAOYSA-N	ZDIGNSYAACHWNL	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1	BROMPHENIRAMINE	['BROMPHENIRAMINE', '86-22-6', 'Parabromdylamine', 'Brompheniraminum', 'Bromfeniramina', 'Ilvin', 'Bromfed', 'Parabromodylamine', 'Brotane', '1-(p-Bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane', '3-(p-Bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine', '3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine', '2-(p-Bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine', '3-(4-Bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine', 'Antihistamine compound', 'Brompheniramine (INN)', '2-Pyridinepropanamine, .gamma.-(4-bromophenyl)-N,N-dimethyl-', '3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine', 'CHEMBL811', 'CHEBI:3183', 'H57G17P2FN', 'Lodrane', 'Dimetane-ten', 'Dimetapp Allergy', 'Bromfenex', 'Bromopheniramine', 'BROMPHENIRAMINE [INN]', 'Brompheniramine [INN:BAN]', 'Bromfeniramina [INN-Spanish]', 'Brompheniraminum [INN-Latin]', '[3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine', '[3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine', 'Brotane (TN)', 'HSDB 3017', 'EINECS 201-657-8', 'UNII-H57G17P2FN', 'gamma-(4-Bromophenyl)-N,N-dimethyl-2-pyridinepropanamine', '(+/-)-Brompheniramine;Bromphen; Brompheniramine; Parabromdylamine; Parabromodylamine', 'Allent (Salt/Mix)', 'Drauxin (Salt/Mix)', 'Dimetane (Salt/Mix)', 'Spectrum_001682', '2-Pyridinepropanamine, gamma-(4-bromophenyl)-N,N-dimethyl-', 'Pyridine, 2-(p-bromo-alpha-(2-(dimethylamino)ethyl)benzyl)-', 'SpecPlus_000750', 'Prestwick0_000475', 'Prestwick1_000475', 'Prestwick2_000475', 'Prestwick3_000475', 'Spectrum2_001610', 'Spectrum3_000981', 'Spectrum4_001107', 'Spectrum5_001537', 'SCHEMBL4814', 'BROMPHENIRAMINE [MI]', 'Lopac0_000201', 'Oprea1_690847', 'BSPBio_000610', 'BSPBio_002641', 'KBioGR_001554', 'KBioSS_002162', 'BROMPHENIRAMINE [HSDB]', 'DivK1c_006846', 'Dexbrompheniramine maleate salt', 'SPBio_001619', 'SPBio_002549', '(+)-Brompheniramine; (+)-Parabromdylamine; (S)-Brompheniramine', 'BROMPHENIRAMINE [VANDF]', '[3-(4-Bromophenyl)-3-(2-pyridyl)propyl]dimethylamine', 'BPBio1_000672', 'GTPL7133', 'BROMPHENIRAMINE [WHO-DD]', 'DTXSID5022691', 'Dexbrompheniramine Brompheniramine', 'HY-B0480A', 'KBio1_001790', 'KBio2_002162', 'KBio2_004730', 'KBio2_007298', 'KBio3_001861', 'ZDIGNSYAACHWNL-UHFFFAOYSA-N', '3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine', 'HMS3604F03', 'BDBM50017666', 'PDSP1_000146', 'PDSP2_000145', 'AKOS005711313', 'CCG-204296', 'DB00835', 'SDCCGSBI-0050189.P004', 'NCGC00015146-04', 'NCGC00015146-05', 'NCGC00015146-07', 'NCGC00015146-08', 'NCGC00015146-17', 'NCGC00015146-21', 'NCGC00089782-02', 'AC-15955', 'SBI-0050189.P003', 'AB00053703', 'CS-0013144', 'FT-0603299', 'FT-0772799', 'NS00007169', 'C06857', 'D07543', 'AB00053703_19', 'AB00053703_20', 'EN300-18563906', 'L001031', 'Q2606497', 'BRD-A68723818-050-05-1', 'BRD-A68723818-050-18-4', '2-[p-Bromo-.alpha.-[2-(dimethylamino)ethyl]benzyl]pyridine', 'Pyridine, 2-[p-bromo-.alpha.-[2-(dimethylamino)ethyl]benzyl]-', '()-Brompheniramine;Bromphen; Brompheniramine; Parabromdylamine; Parabromodylamine', '(6R,7R)-7-Amino-8-oxo-3-(1-propenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '156428-33-0', 'Veltane', '(?)-Brompheniramine', 'MFCD00865691', 'STL058559', 'DB-056920', '980-71-2', 'Brompheniramine (maleate)', 'Brompheniramine maleate', 'Brompheniramine hydrogen maleate', 'Dimetane', 'Rolabromophen', 'Dimotane', 'Parabromdylamine maleate', 'Brompheniramine maleate [USP]', '(+/-)-Brompheniramine maleate', 'NSC-758652', 'IXA7C9ZN03', 'MLS000028423', 'CHEBI:3184', '(+/-)-Brompheniramine maleate salt', 'Drauxin', 'Gammistin', 'Nagemid', 'SMR000058417', 'Spentane', 'Allent', 'Ebalin', '2-(p-Bromo-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine maleate', 'Brompheniramine maleate (USP)', 'MFCD00057367', 'Dimetane Extentabs', 'Bromopheniramine maleate', 'SR-01000003057', 'EINECS 213-562-9', 'UNII-IXA7C9ZN03', 'BROMPHENIRAMINEMALEATE', '2-[p-Bromo-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine Maleate', 'Dimetane (TN)', 'Prestwick_913', '3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate', 'Brompheniramine fumarate', '3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid', 'Opera_ID_399', '2-(p-Bromo-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine maleate (1:1)', '(y)-Brompheniramine maleate', '(?)-Brompheniramine maleate', '2-Pyridinepropanamine, gamma-(4-bromophenyl)-N,N-dimethyl-, (+-)-, (Z)-2-butenedioate (1:1)', '2-Pyridinepropanamine, gamma-(4-bromophenyl)-N,N-dimethyl-, (Z)-butenedioate (1:1)', 'SCHEMBL41913', 'MLS001148196', 'SPECTRUM1503985', 'Bioompheniramine hydrogen maleate', 'CHEMBL1200961', 'DTXSID2052657', '(A+/-)-Brompheniramine maleate', 'BCPP000315', 'HMS1569O12', 'HMS1922O16', 'HMS2093O07', 'HMS2096O12', 'HMS2230I21', 'HMS2234D14', 'HMS3260J03', 'HMS3713O12', 'HMS3884J10', 'Pharmakon1600-01503985', 'HY-B0480', 'Tox21_500201', 'CCG-39068', 'NSC758652', 's2585', '(+-)-2-p-Bromo-alpha-2-(dimethylamino)ethylbenzylpyridine maleate (1:1)', 'AKOS015855858', 'Pyridine, 2-(p-bromo-alpha-(2-(dimethylamino)ethyl)benzyl)-, maleate (1:1)', 'AC-1311', 'BCP9000453', 'BROMPHENIRAMINE MALEATE [MART.]', 'BROMPHENIRAMINE MALEATE [VANDF]', 'LP00201', 'NSC 758652', '2-Pyridinepropanamine, gamma-(4-bromophenyl)-N,N-dimethyl-, (+-)-, (Z)-butenedioate (1:1)', '2-Pyridinepropanamine, gamma-(4-bromophenyl)-N,N-dimethyl-, (2Z)-2-butenedioate (1:1)', 'BROMPHENIRAMINE MALEATE [USP-RS]', 'BROMPHENIRAMINE MALEATE [WHO-DD]', 'NCGC00093676-01', 'NCGC00093676-02', 'NCGC00093676-03', 'NCGC00093676-04', 'NCGC00093676-05', 'NCGC00260886-01', 'AS-14101', 'SMR000653459', 'BCP0726000240', 'BROMPHENIRAMINE MALEATE [EP IMPURITY]', 'BROMPHENIRAMINE MALEATE [ORANGE BOOK]', 'EU-0100201', 'SW197031-3', 'BROMPHENIRAMINE MALEATE [EP MONOGRAPH]', 'B 2390', 'BROMPHENIRAMINE MALEATE [USP MONOGRAPH]', 'D00663', '( inverted question mark)-Brompheniramine maleate', 'BIPHETAP COMPONENT BROMPHENIRAMINE MALEATE', 'DIMETAPP COMPONENT BROMPHENIRAMINE MALEATE', 'BROMANATE COMPONENT BROMPHENIRAMINE MALEATE', 'BROMATAPP COMPONENT BROMPHENIRAMINE MALEATE', 'BROMFED-DM COMPONENT BROMPHENIRAMINE MALEATE', 'BROMPHENIRAMINE MALEATE COMPONENT OF BIPHETAP', 'BROMPHENIRAMINE MALEATE COMPONENT OF DIMETAPP', 'DIMETANE-DC COMPONENT BROMPHENIRAMINE MALEATE', 'DIMETANE-DX COMPONENT BROMPHENIRAMINE MALEATE', 'SR-01000003057-2', 'SR-01000003057-4', 'SR-01000003057-5', 'SR-01000003057-8', 'W-100095', 'BROMANATE DC COMPONENT BROMPHENIRAMINE MALEATE', 'BROMANATE DM COMPONENT BROMPHENIRAMINE MALEATE', 'BROMPHENIRAMINE MALEATE COMPONENT OF BROMANATE', 'BROMPHENIRAMINE MALEATE COMPONENT OF BROMATAPP', 'BROMPHENIRAMINE MALEATE COMPONENT OF BROMFED-DM', 'MYPHETANE DC COMPONENT BROMPHENIRAMINE MALEATE', 'Q27105975', 'BROMPHENIRAMINE MALEATE COMPONENT OF BROMANATE DC', 'BROMPHENIRAMINE MALEATE COMPONENT OF BROMANATE DM', 'BROMPHENIRAMINE MALEATE COMPONENT OF DIMETANE-DC', 'BROMPHENIRAMINE MALEATE COMPONENT OF DIMETANE-DX', 'BROMPHENIRAMINE MALEATE COMPONENT OF MYPHETANE DC', '2- p-Bromo-a-2-(dimethylamino)ethylbenzylpyridine maleate', '2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate', 'Brompheniramine Maleate 1.0 mg/ml in Methanol (as free base)', '1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate', '3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate', 'gamma-(4-Bromophenyl)-N,N-dimethyl-2-pyridinepropanamine Maleate', '(+/-)-Brompheniramine maleate 100 microg/mL in Acetonitrile:Methanol', '3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate', 'Brompheniramine maleate, United States Pharmacopeia (USP) Reference Standard', '(+/-)-2-P-BROMO-.ALPHA.-2-(DIMETHYLAMINO)ETHYLBENZYLPYRIDINE MALEATE (1:1)', '3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate', 'Brompheniramine Maleate, Pharmaceutical Secondary Standard; Certified Reference Material', '2-PYRIDINEPROPANAMINE, .GAMMA.-(4-BROMOPHENYL)-N,N-DIMETHYL-, (+/-)-, (Z)-BUTENEDIOATE (1:1)', '2664-17-7', '(±)-Brompheniramine (maleate)', 'BROMPHENIRAMINE', 'Brompheniramine (maleate)', '980-71-2']	318.073161	3.8182800000000015	positive	mcebio	pluskal_mce_1D3_H14_id
FHGJSJFIQNQBCK-UHFFFAOYSA-N	FHGJSJFIQNQBCK	COc1ccc(C(=O)CCC(=O)O)c2ccccc12	COc1ccc(C(=O)CCC(=O)O)c2ccccc12	Menbutone	['Menbutone', '3562-99-0', 'Genabilic acid', '4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid', 'Genabilin', 'Menbuton', '3-(4-Methoxy-1-naphthoyl)propionic acid', 'Epanaftol', 'Naftobil', 'Sintobilina', 'Nafto-Epatina', 'Ido-Genabil', 'Fel-Bis', 'Genabil', 'Methonaphthone', 'Genabiline', 'SC 1749 (as sodium salt)', 'Propionic acid, 3-(4-methoxy-1-naphthoyl)-', 'NSC 53969', 'SC 1749 [as sodium salt]', 'NSC-53969', '1-Naphthalenebutanoic acid, 4-methoxy-.gamma.-oxo-', 'DTXSID8046240', 'Menbutone (INN)', 'NCGC00160573-01', 'Menbutone 100 microg/mL in Acetonitrile', 'MENBUTONE [INN]', '341YM32546', 'Menbutonum', 'Membutona', 'Menbutonum [INN-Latin]', 'Membutona [INN-Spanish]', 'Menbutone [INN:BAN]', 'EINECS 222-631-2', 'BRN 3059815', 'AI3-26003', 'UNII-341YM32546', '1-Naphthalenebutanoic acid, 4-methoxy-gamma-oxo-', 'beta-(1-Methoxy-4-naphthoyl)-propionsaeure [German]', 'Acide beta-(1-methoxy-4-naphthoyl)propionique [French]', 'MENBUTONE [MI]', 'beta-(1-Methoxy-4-naphthoyl)-propionsaeure', 'MENBUTONE [MART.]', 'Acide beta-(1-methoxy-4-naphthoyl)propionique', 'Oprea1_763160', '4-10-00-03788 (Beilstein Handbook Reference)', 'MLS006010865', 'Genabiline [veterinary] (TN)', 'SC 1749 FREE ACID', 'SC-1749 FREE ACID', 'SCHEMBL1641812', 'CHEMBL1972268', 'DTXCID6026240', 'CHEBI:135064', 'AMY15531', 'HY-B1136', 'NSC53969', 'Tox21_111910', 'MFCD00021539', 's4886', 'AKOS005893935', 'CCG-214049', 'CS-4741', 'DS-17627', 'SMR002530297', '3-(4-Methoxy-1-naphthoyl)-propionic acid', 'CAS-3562-99-0', 'NS00022089', '.beta.-(1-Methoxy-4-naphthoyl)-propionsaeure', '4-(4-Methoxy-1-naphthyl)-4-oxobutanoic acid', 'D08178', 'D84153', '4-(4-Methoxy-1-naphthyl)-4-oxobutanoic acid #', '4-(4-methoxynaphthalen-1-yl)-4-oxobutanoicacid', 'AB01563380_01', 'Acide .beta.-(1-methoxy-4-naphthoyl)propionique', '4-(4-Methoxy-naphthalen-1-yl)-4-oxobutyric acid', 'SR-01000944287', 'Q-201351', 'SR-01000944287-1', 'Q27256323', 'BB 0269652', 'FT-0758399', 'Menbutone', 'Menbutone', '3562-99-0']	258.089209	1.95036	both	mcebio	pluskal_mce_1D3_H14_id
WHQCHUCQKNIQEC-UHFFFAOYSA-N	WHQCHUCQKNIQEC	CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2ccccc2o1	CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2ccccc2o1	benzbromarone	['benzbromarone', '3562-84-3', 'Benzbromaron', 'Desuric', 'Urinorm', 'Normurat', 'Uricovac', 'Minuric', 'Exurate', 'Hipurik', 'Azubromaron', 'Narcaricin', 'L 2214-Labaz', 'MJ 10061', 'Uroleap (TN)', 'Methanone, (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-', 'Uroleap', '3,5-Dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone', '2-Ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran', 'L 2214', 'L-2214', 'NSC 85433', '3-(3,5-Dibromo-4-hydroxybenzoyl)-2-ethylbenzofuran', 'Benzpromarone', '(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone', '(3,5-Dibromo-4-hydroxyphenyl)(2-ethylbenzofuran-3-yl)methanone', 'NSC85433', 'KETONE, 3,5-DIBROMO-4-HYDROXYPHENYL 2-ETHYL-3-BENZOFURANYL', 'NSC-85433', 'MFCD00078962', '4POG0RL69O', 'CPD000058310', 'Benzofuran, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-', 'MLS000028522', 'MLS000737128', 'CHEBI:3023', 'CHEMBL388590', 'Besuric', 'DTXSID4022652', 'Harolan', '(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone', 'NCGC00013895-08', 'Benzbromaronum', 'Benzobromarona', '3, 5-Dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone', '3-[3,5-DIBROMO-4-HYDROXYBENZOYL]-2-ETHYLBENZOFURAN', 'MJ-10061', 'SMR000058310', 'CAS-3562-84-3', '[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone', 'Benzbromaronum [INN-Latin]', 'DTXCID702652', 'Benzobromarona [INN-Spanish]', 'Benzbromarone [USAN:INN:BAN]', 'L2214-Labaz', 'Max-uric', 'L2214', 'SR-01000003082', 'EINECS 222-630-7', 'UNII-4POG0RL69O', 'BRN 0273668', '(2-Ethyl-3-benzofuranyl)-(3,5-dibrom-4-hydroxyphenyl)keton', 'ML054', 'Benzbromarone,(S)', 'NCI85433', 'R75', 'Prestwick_709', 'Benzbromarone(USAN)', '3,5-Dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl Ketone', '(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)methanone', 'Opera_ID_1282', 'Prestwick0_000370', 'Prestwick1_000370', 'Prestwick2_000370', 'Prestwick3_000370', 'Benzbromarone 100 microg/mL in Acetonitrile', 'BENZBROMARONE [MI]', 'BENZBROMARONE [INN]', 'BENZBROMARONE [JAN]', 'cid_2333', 'NCIStruc1_001498', 'NCIStruc2_001681', 'BENZBROMARONE [USAN]', 'Oprea1_140235', 'SCHEMBL48993', 'BSPBio_000499', 'MLS001074105', 'MLS001424143', 'BENZBROMARONE [MART.]', '2-Ethyl-3-(3,5-dibromo-4-hydroxybenzoyl)benzofuran', 'SPBio_002420', 'BENZBROMARONE [WHO-DD]', 'BPBio1_000549', 'Benzbromarone, analytical standard', 'Benzbromarone (JP17/USAN/INN)', 'HMS1569I21', 'HMS2052K05', 'HMS2093J04', 'HMS2096I21', 'HMS2230D20', 'HMS3394K05', 'HMS3652H15', 'HMS3713I21', 'HMS3744G15', 'Pharmakon1600-01505971', '(3,5-Dibromo-4-hydroxyphenyl)-(2-ethylbenzofuran-3-yl)methanone', 'BCP07515', 'EX-A1131', 'HY-B1135', 'BENZBROMARONE [EP MONOGRAPH]', 'Tox21_110041', '(3,5-dibromo-4-hydroxy-phenyl)-(2-ethylbenzofuran-3-yl)methanone', 'BDBM50158460', 'CCG-37198', 'NCGC00013895', 'NSC759281', 's4221', 'Benzbromarone 1.0 mg/ml in Methanol', 'AKOS015895856', 'Tox21_110041_1', 'AC-6162', 'CS-4740', 'DB12319', 'KS-1292', 'NC00334', 'NSC-759281', 'NCGC00013895-01', 'NCGC00013895-02', 'NCGC00013895-03', 'NCGC00013895-04', 'NCGC00013895-05', 'NCGC00013895-06', 'NCGC00013895-07', 'NCGC00013895-09', 'NCGC00013895-11', 'NCGC00022066-04', 'NCI60_041884', 'SY018127', 'SBI-0055383.P002', 'AM20040270', 'B4099', 'FT-0602164', 'NS00001815', 'SW196858-4', 'UNM000001228903', 'D01056', 'A822914', 'Q410435', 'SR-01000003082-5', 'SR-01000003082-6', 'BRD-K11717138-001-03-0', 'BRD-K11717138-001-16-2', '3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl Benzofuran', 'Ketone,5-dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl', 'Benzbromarone, certified reference material, TraceCERT(R)', '2,6-dibromo-4-[(2-ethyl-1-benzofuran-3-yl)carbonyl]phenol', 'Benzbromarone, European Pharmacopoeia (EP) Reference Standard', 'Methanone,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-', '(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-3-benzofuranyl)methanone', '(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone #', 'Methanone, (3, 5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-', 'benzbromarone; bzm; 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethylbenzofuran; (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone', 'benzbromarone', 'Benzbromarone', '3562-84-3']	421.915318	4.401840000000003	negative	mcebio	pluskal_mce_1D3_H14_id
PUFQVTATUTYEAL-UHFFFAOYSA-N	PUFQVTATUTYEAL	CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1	CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1	dibucaine	['dibucaine', 'Cinchocaine', '85-79-0', 'Nupercaine', 'Nupercainal', 'Dermacaine', 'Dibucaine Base', 'Dibucain', 'Sovcaine', 'Percamine', 'Cinchocainum', 'Cincocainio', 'Dibucainum', 'Cincainum', 'Cincocaina', 'Cincain', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide', 'Dibucaine [USP]', '2-Butoxyquinoline-4-carboxylic acid diethylaminoethylamide', '2-butoxy-N-(2-(diethylamino)ethyl)quinoline-4-carboxamide', 'Dibucaine (USP)', 'Cinchocainum [INN-Latin]', 'Cincocainio [INN-Spanish]', '2-Butoxy-N-(2-(diethylamino)ethyl)cinchoninamide', '2-Butoxy-N-(beta-diethylaminoethyl)cinchoninamide', '2-N-Butoxy-N-(2-diethylaminoethyl)cinchoninamide', 'N-(2-(Diethylamino)ethyl)-2-butoxycinchoninamide', 'alpha-Butyloxycinchoninic acid diethylethylenediamide', 'NSC 159055', 'alpha-Butyloxycinchonic acid-gamma-diethylethylenediamine', 'HSDB 3312', 'UNII-L6JW2TJG99', 'EINECS 201-632-1', 'L6JW2TJG99', '2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide', 'Cinchocaine (INN)', 'Cinchocaine [INN]', 'NSC-159055', '4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-', 'BRN 0275489', 'DTXSID3045271', 'CHEBI:247956', '4-Quinolinecarboxamide, 2-butoxy-N-(2-(diethylamino)ethyl)-', '2-Butoxy-N-[2-(diethylamino)ethyl]cinchoninamide', '2-butoxy-N-(alpha-diethylaminoethyl)cinchoninamide', '2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide', 'Cinchoninamide, 2-butoxy-N-(2-(diethylamino)ethyl)-', 'MLS000028425', 'DTXCID1025271', '2-butoxy-N-(2-diethylaminoethyl)cinchoninamide', '4-22-00-02284 (Beilstein Handbook Reference)', 'N-[2-(Diethylamino)ethyl]-2-butoxycinchoninamide', 'MFCD00047595', 'NSC159055', 'CAS-85-79-0', 'Nupercainal (VAN)', 'Cincocaina [DCIT]', 'NCGC00016338-01', 'SMR000058391', 'Cinchocainum (INN-Latin)', 'Cincocainio (INN-Spanish)', 'CINCHOCAINE (MART.)', 'CINCHOCAINE [MART.]', '2-Butoxy-N-(.beta.-diethylaminoethyl)cinchoninamide', '.alpha.-Butyloxycinchoninic acid diethylethylenediamide', 'Cinchoninamide, 2-butoxy-N-[2-(diethylamino)ethyl]-', 'DIBUCAINE (USP IMPURITY)', 'DIBUCAINE [USP IMPURITY]', 'DIBUCAINE (USP MONOGRAPH)', 'DIBUCAINE [USP MONOGRAPH]', '2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-4-QUINOLINECARBOXAMIDE', '4-QUINOLINECARBOXAMIDE, 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)', 'Nupercaine (TN)', 'Cinchocaine(Dibucaine)', '2-butoxy-N-(2-diethylaminoethyl)quinoline-4-carboxamide', 'SR-01000003037', 'Dibucaine 1%', 'Prestwick_164', 'Spectrum_000928', 'Opera_ID_192', 'DIBUCAINE [MI]', 'DIBUCAINE [HSDB]', 'Prestwick0_000076', 'Prestwick1_000076', 'Prestwick2_000076', 'Prestwick3_000076', 'Spectrum2_001001', 'Spectrum3_000384', 'Spectrum4_000505', 'Spectrum5_000865', 'DIBUCAINE [VANDF]', 'CHEMBL1086', 'SCHEMBL34473', 'BSPBio_000291', 'BSPBio_002167', 'CINCHOCAINE [WHO-DD]', 'KBioGR_001049', 'KBioSS_001408', 'MLS001148085', 'DivK1c_000332', 'SPBio_001121', 'SPBio_002212', 'BPBio1_000321', 'cid_521951', 'GTPL7159', 'SCHEMBL23412539', 'BDBM48532', 'KBio1_000332', 'KBio2_001408', 'KBio2_003976', 'KBio2_006544', 'KBio3_001387', 'C05AD04', 'D04AB02', 'N01BB06', 'S01HA06', 'S02DA04', 'NINDS_000332', 'PUFQVTATUTYEAL-UHFFFAOYSA-N', 'Cvs Hemorrhoidal Topical Analgesic', 'HMS1568O13', 'HMS2095O13', 'HMS2233F03', 'HMS3370I12', 'HMS3712O13', 'HMS3886I10', 'HY-B0552', 'Tox21_110381', 's5534', 'AKOS015897110', 'Tox21_110381_1', 'AC-2093', 'CCG-220076', 'DB00527', 'IDI1_000332', 'NCGC00016338-02', 'NCGC00016338-03', 'NCGC00016338-04', 'NCGC00016338-05', 'NCGC00016338-06', 'NCGC00016338-07', 'NCGC00016338-10', 'WLN: T66 BNJ CO4 EVM2N2&2', 'AS-17426', 'SY107339', 'SBI-0051340.P003', 'AB00053453', 'Dibucaine Topical Anesthetic 1% Hemorrhoidal', 'FT-0603086', 'NS00010344', 'C07879', 'D00733', 'AB00053453_24', 'AB00053453_25', 'EN300-18536764', 'Q417603', 'Q-100863', 'SR-01000003037-6', 'BRD-K99121711-001-03-5', 'BRD-K99121711-003-02-3', 'BRD-K99121711-003-12-2', '2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide #', '2-butoxy-N-[2-(diethylamino)ethyl]cinchoninamide;hydrochloride', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboximidic acid', '4-QUINOLINECARBOXAMIDE, 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL-', '2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide;hydrochloride', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide;hydrochloride', 'QUINOLINE,2-BUTOXY,4-CARBOXY,(N-TRIETHYLAMINO) AMIDE   CINCHOCAIN', 'InChI=1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24', 'ACT04722', 'STL483757', 'DB-056882', 'dibucaine', 'Dibucaine', '85-79-0']	343.225977	2.53976	positive	mcebio	pluskal_mce_1D3_H14_id
WPUZGNPQMIWOHE-UHFFFAOYSA-N	WPUZGNPQMIWOHE	CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(OC(C)=O)cc1)O2	CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(OC(C)=O)cc1)O2	5-Carboxyfluorescein diacetate	"['5-Carboxyfluorescein diacetate', '79955-27-4', '5-CFDA', ""3',6'-Diacetoxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid"", ""3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"", '5-Carboxy-di-O-acetylfluorescein', 'MFCD00036872', 'Cfda-5', '5-Carboxyfluoresceindiacetate', 'CHEMBL493815', 'SCHEMBL6663204', 'DTXSID00229971', 'HY-D0047', 'AKOS015902367', 'CS-3525', ""3',6'-Bis(acetyloxy)-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid"", 'AS-60165', 'PD063611', 'C2859', '5-Carboxyfluorescein diacetate, ~95% (HPLC)', 'A11047', 'A864776', '5-Carboxyfluorescein Diacetate - CAS 79955-27-4', 'J-100071', ""3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid, 3',6'-bis(acetyloxy)-3-oxo-"", 'FT-0620191', '5-Carboxyfluorescein diacetate', '5-CFDA', '79955-27-4']"	460.079432	1.68021	both	mcebio	pluskal_mce_1D3_H15_id
YBYRMVIVWMBXKQ-UHFFFAOYSA-N	YBYRMVIVWMBXKQ	O=S(=O)(F)Cc1ccccc1	O=S(=O)(F)Cc1ccccc1	Phenylmethylsulfonyl fluoride	['Phenylmethylsulfonyl fluoride', 'PMSF', '329-98-6', 'phenylmethanesulfonyl fluoride', 'Benzenemethanesulfonyl fluoride', 'Benzylsulfonyl fluoride', 'alpha-TOLUENESULFONYL FLUORIDE', 'Phenylmethylsulfonylfluoride', 'Benzylsulphonyl fluoride', 'alpha-Toluenesulphonyl fluoride', 'NSC 88499', '.alpha.-Toluenesulfonyl fluoride', 'MFCD00007424', 'PHENYLMETHANESULPHONYL FLUORIDE', 'CHEBI:8102', 'CHEMBL190503', 'NSC-88499', '57KD15003I', 'Phenylmethylsulphonyl fluoride', 'EINECS 206-350-2', 'BRN 2088311', 'UNII-57KD15003I', 'PHENYLMETHYLSULFONYL-FLUORIDE', 'A-Toluenesulfonyl fluoride', 'WLN: WSF1R', 'bmse000752', 'PMSF [MI]', 'phenylmethanesulfonylfluoride', 'NCIOpen2_001527', 'Phenylmethanesulfonyl fluroide', 'SCHEMBL24938', '3-11-00-00331 (Beilstein Handbook Reference)', 'phenyl methane sulfonylfluoride', 'phenylmethane-sulphonyl fluoride', 'DTXSID6059819', 'YBYRMVIVWMBXKQ-UHFFFAOYSA-', 'HMS3656J16', 'HMS3885O03', 'AMY27009', 'HY-B0496', 'NSC88499', 'PMSF, Phenylmethylsulfonyl fluoride', 'BDBM50171289', 'HSCI1_000354', 'PMSF (Phenylmethylsulfonyl Fluoride)', 's3025', 'AKOS001270830', 'CCG-207862', 'CCG-208035', '.ALPHA.-TOLUENESULPHONYL FLUORIDE', 'NCGC00346705-01', 'NCI60_041962', 'PS-10935', 'SY038235', 'DB-048310', 'B1062', 'B3473', 'NS00022060', 'SW219534-1', 'EN300-24380', 'C06747', 'P-4170', 'Phenylmethanesulfonyl fluoride, >=98.5% (GC)', 'Phenylmethanesulfonyl fluoride, >=99.0% (T)', 'AB01566861_01', 'A821558', 'Q411575', 'BRD-K33422401-001-01-5', 'Z190630174', 'InChI=1/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2', 'Pms-F;PMSF', 'FT-0631967', 'Phenylmethylsulfonyl fluoride; Benzylsulfonyl fluoride', 'Phenylmethylsulfonyl fluoride', 'PMSF', '329-98-6']	174.015079	1.4311900000000002	missing	mcebio	pluskal_mce_1D3_H15_id
ALHUZKCOMYUFRB-UHFFFAOYSA-N	ALHUZKCOMYUFRB	CC1CCCCCCCCCCCCC(=O)C1	CC1CCCCCCCCCCCCC(=O)C1	Muscone	['Muscone', '3-Methylcyclopentadecanone', '541-91-3', 'MUSKONE', '3-Methylcyclopentadecan-1-one', 'Cyclopentadecanone, 3-methyl-', 'Methylexaltone', 'Moschus ketone', 'dl-muscone', '(+/-)-Muscone', '3-Methyl-1-cyclopentadecanone', '5-Methyl-1-cyclopentadecanone', 'FEMA No. 3434', '3-methyl-cyclopentadecanone', '5JO79R7S9R', '956-82-1', 'MFCD00211114', '22460-48-6', '3-Methylcyclopentadecanone 100 microg/mL in Cyclohexane', 'dextro,laevo-muscone', 'HSDB 1219', 'EINECS 208-795-8', 'UNII-5JO79R7S9R', 'DL-3-methylcyclopentadecanone', 'AI3-38746', '3-Methylcyclopentadecanone, dl-', 'L-Muscone', 'FEMA 3434', 'Muscone ,(S)', 'MUSKONE [HSDB]', 'SCHEMBL230871', '3-methyl-cyclopentadecan-1-one', 'DTXSID8052192', 'MUSCONE, (+/-)-', 'HY-N0633', 's3871', 'MUSCONE (+/-)-FORM [MI]', 'AKOS015895189', 'AC-9862', 'CCG-266866', 'AS-15908', 'SY050608', '3-METHYLCYCLOPENTADECANONE, (+/-)-', 'CS-0009664', 'M2611', 'NS00012873', '3-METHYL-1-CYCLOPENTADECANONE [FHFI]', 'Q416022', 'Q-100613', 'FT-0603462', 'Muscone', 'Muscone', '541-91-3']	238.229666	5.276500000000005	missing	mcebio	pluskal_mce_1D3_H15_id
AFEVCSJFNQWWDF-AZFNEDKCSA-N	AFEVCSJFNQWWDF	CC(C)=CCCC(O)(COC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C=O)CCC(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Gypenoside XLIX	['Gypenoside XLIX', '94987-08-3', 'GypenosideXLIX', 'Gypenoside-XLIX', 'HY-N1990', 'MFCD22124996', 's5151', 's9177', 'AKOS030573598', 'CCG-270617', 'CCG-270618', 'MS-31896', '1ST000844', 'CS-0018311', 'Gypenoside XLIX', 'Gypenoside XLIX', '94987-08-3']	1046.56616	-0.7161999999999853	both	mcebio	pluskal_mce_1D3_H15_id
MKMCJLMBVKHUMS-UHFFFAOYSA-N	MKMCJLMBVKHUMS	COc1cc2c(cc1)[nH]c(=O)o2	COc1cc2c(cc1)[nH]c(=O)o2	Coixol	['Coixol', '532-91-2', '6-Methoxy-2-benzoxazolinone', '6-METHOXYBENZO[D]OXAZOL-2(3H)-ONE', '6-Methoxybenzoxazolinone', 'MBOA', '6-methoxy-3H-1,3-benzoxazol-2-one', '6-MBOA', '2(3H)-Benzoxazolone, 6-methoxy-', '2-BENZOXAZOLINONE, 6-METHOXY-', '6-Methoxy-2(3H)-benzoxazolone', '6-Methoxy-1,3-benzoxazol-2(3H)-one', '6-methoxy-3H-benzooxazol-2-one', '6-methoxybenzoxazolin-2(3h)-one', '6-methoxy-benzoxazolin-2(3h)-one', '6-Methoxy-2-benzoxazolinone;6-MBOA', 'AI3-30619', 'SCHEMBL912220', '6-methoxy-2-hydroxybenzoxazole', 'CHEMBL454809', '6-methoxy-3h-benzoxazol-2-one', 'DTXSID30201260', 'CHEBI:173101', 'CHEBI:195240', '6-Methoxy-2-benzoxazolinone;MBOA', 'HMS3886J20', '6-Methoxy-2-benzoxazolinone, 8CI', 'HY-N0936', '6-Methoxy-2-benzoxazolinone, 97%', 'MFCD00051726', 's9253', 'AKOS005206944', 'AKOS015889593', 'CCG-266317', 'CS-5296', '6-methoxy-1,3-benzoxazolin-2(3H)-one', 'AC-35005', 'AS-55894', '6-Methoxy-1,3-benzoxazol-2(3H)-one #', '1ST162186', '2(3H)-Benzoxazolone, 6-methoxy- (9CI)', 'A870771', '6-methoxybenzoxazolone', '6-Methoxy benzoxazol-2-one', 'ACT08323', 'FT-0621182', '6-Methoxy-2-benzoxazolinone; 6-MBOA', 'Coixol', 'Coixol', '532-91-2']	165.042593	1.13876	missing	mcebio	pluskal_mce_1D3_H15_id
KYDGWGYAUCJZDV-ADAARDCZSA-N	KYDGWGYAUCJZDV	CCOc1ccc(Cc2c(Cl)ccc(C3(O)OC(CO)C(O)C(O)C3O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	Dapagliflozin impurity	['Dapagliflozin impurity', '960404-86-8', 'Dapagliflozin Impurity 10', 'Dapagliflozin hydroxy impurity', 'Hydroxy dapagliflozin', '2GLW9C3QQ3', '(2S,3R,4S,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', '(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol', 'D-Glucose, 1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-', 'D-Glucose, 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-', '1-C-(4-Chloro-3-((4-ethoxyphenyl)methyl)phenyl)-alpha-D-glucopyranose', '1-C-[4-Chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-alpha-D-glucopyranose', 'alpha-D-Glucopyranose, 1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-', 'alpha-D-Glucopyranose, 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-', 'UNII-2GLW9C3QQ3', 'SCHEMBL1713370', 'AKOS040732920', 'MS-27480', 'HY-128723', 'CS-0099821', 'F82423', 'Dapagliflozin impurity', 'Dapagliflozin impurity', '960404-86-8']	424.128881	0.3218599999999997	both	mcebio	pluskal_mce_1D3_H15_id
OSCCDBFHNMXNME-DSDZBIDZSA-N	OSCCDBFHNMXNME	CC(O)C(C)C(N)C(=O)O	CC(O)[C@H](C)[C@H](N)C(=O)O	781658-23-9	['781658-23-9', '4-Hydroxyisoleucine', '(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid', 'L-4-Hydroxyisoleucine', '4-HYDROXY-L-ISOLEUCINE', '4-hydroxy isoleucine', '4-Hydoxy-l-isoleucine', 'MFCD06799350', '4-ydroxy--soleucine', 'SCHEMBL52746', '(2S,3R,4S)Hydroxy isoleucine', 'CHEMBL4101687', 'CHEBI:180593', 'OSCCDBFHNMXNME-DSDZBIDZSA-N', 'DTXSID101347038', 'HY-N6858', 'BBL100730', 's9062', 'STL554524', 'AKOS005255263', 'AKOS015855988', 'AC-6053', 'CCG-266183', 'CS-W016348', 'AC-36705', 'MS-20746', 'PD087952', 'DB-297700', '4-Hydroxy-L-isoleucine, >=98.0% (TLC)', 'D97437', 'A865086', 'Q-100695', 'W-203089', 'Rel-(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid', '(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid (non-preferred name)', '4-Hydroxyisoleucine, United States Pharmacopeia (USP) Reference Standard', '90639-06-8', 'L-Isoleucine, 4-hydroxy-', '4-?Hydroxy-?L-?isoleucine', '4-\u200bHydroxy-\u200bL-\u200bisoleucine', '781658-23-9', '4-Hydroxyisoleucine', '781658-23-9']	147.089543	-0.5848	positive	mcebio	pluskal_mce_1D3_H15_id
CCAZAGUSBMVSAR-UHFFFAOYSA-N	CCAZAGUSBMVSAR	NCc1ccc(Oc2ccccc2)cc1	NCc1ccc(Oc2ccccc2)cc1	4-Phenoxybenzylamine	['4-Phenoxybenzylamine', '(4-phenoxyphenyl)methanamine', '107622-80-0', '(4-phenoxyphenyl)methylamine', '4-Phenoxy-benzylamine', '1-(4-phenoxyphenyl)methanamine', 'MFCD01310836', 'EN300-59622', '4-phenyloxybenzylamine', 'Benzenemethanamine, 4-phenoxy-', '4-phenoxy benzylamine', '4-phenoxybenzyl amine', '4-phenoxybenzenemethanamine', 'SCHEMBL121432', 'CHEMBL3427782', '4-phenoxybenzylamine, AldrichCPR', 'DTXSID60375120', 'CCAZAGUSBMVSAR-UHFFFAOYSA-N', 'BDBM626188', 'BCP26391', 'AR1862', 'BBL040100', 'STK349849', 'AKOS000218174', 'AM84097', 'CS-7881', 'FS-1206', 'NCGC00384003-02', 'HY-18563', 'PD101238', 'SY046530', 'DB-011386', 'P2664', '(4-phenoxyphenyl)methanamine;4-Phenoxybenzylamine', 'A801731', 'J-515924', '4-(Phenoxy)benzyl aMine', 'FT-0651193', '4-Phenoxybenzylamine', '4-Phenoxybenzylamine', '107622-80-0']	199.099714	1.95807	missing	mcebio	pluskal_mce_1D3_H15_id
YCXXXPZNQXXRIG-IBGZPJMESA-N	YCXXXPZNQXXRIG	CC(C)C(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	CC(C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	Fmoc-N-Me-Val-OH	['Fmoc-N-Me-Val-OH', '84000-11-3', 'Fmoc-N-methyl-L-valine', '(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoic acid', '(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-methylbutanoic acid', 'N-Fmoc-N-methyl-L-valine', 'Fmoc-Nalpha-methyl-L-valine', 'MFCD00153395', '(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylbutanoic acid', '(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-3-methylbutanoic acid', 'N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-valine', 'Fmoc-N-Me-L-Val-OH', 'Fmoc-MeVal-OH', 'Fmoc-N-alpha-Methyl-L-valine', 'Fmoc-N-a-methyl-L-valine', '(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methyl-butanoic acid', 'L-Valine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-', '(S)-Fmoc-N-methylvaline', 'N-(9-Fluorenylmethoxycarbonyl)-N-methylvaline', 'Fmoc-N-|A-Methyl-L-valine', 'SCHEMBL118228', 'DTXSID30359654', 'N-(((9H-fluoren-9-yl)methoxy)carbonyl)-N-methyl-L-valine', 'YCXXXPZNQXXRIG-IBGZPJMESA-N', 'HY-I1112', 'AKOS016843073', 'AKOS022171440', 'AKOS022186577', 'AKOS022186588', 'AC-8572', 'AM82391', 'CS-W009268', 'AS-19173', 'F1165', 'F12344', 'M03379', 'EN300-1666771', 'J-300311', 'Fmoc-N-Me-Val-OH, >=98.0% (sum of enantiomers, HPLC)', 'N-alpha-(9-Fluorenylmethyloxycarbonyl)-N-alpha-methyl-L-valine', 'N-Methyl-N-Fmoc-L-Val-OH', 'Fmoc-N-Me-Val-OH', 'Fmoc-N-Me-Val-OH', '84000-11-3']	353.162708	3.4870600000000023	positive	mcebio	pluskal_mce_1D3_H15_id
KJMRWDHBVCNLTQ-UHFFFAOYSA-N	KJMRWDHBVCNLTQ	Cn1c(=O)oc(=O)c2ccccc21	Cn1c(=O)oc(=O)c2ccccc21	N-Methylisatoic anhydride	['N-Methylisatoic anhydride', '10328-92-4', '1-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione', 'N-Methyl IA', 'NMIA', '1-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione', '2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 1-METHYL-', '1-methyl-3,1-benzoxazine-2,4-dione', 'N-Methyl-N-carboxyanthranilic anhydride', 'MFCD00006815', '7SWE4B4CY2', 'N-methylisatoic acid anhydride', 'MLS002693972', 'CHEBI:59054', 'NSC76087', 'Methyl-N-carboxyanthranilic anhydride', 'NSC-76087', 'NSC 76087', 'EINECS 233-714-8', '1-METHYL-1H-BENZO(D)(1,3)OXAZINE-2,4-DIONE', 'BRN 0383957', 'Isatoic anhydride, N-Methyl-', 'AI3-61135', 'N-Methylsatoc anhydrde', '1-methylbenzo[d]1,3-oxazine-2,4-dione', 'N-methyl isotoic anhydride', 'N-Methyl isatoic anhydride', 'UNII-7SWE4B4CY2', '2-27-00-00299 (Beilstein Handbook Reference)', 'SCHEMBL159458', 'N-methyl-isatoic acid anhydride', 'N-METHYLISATIOC ANHYDRIDE', 'CHEMBL1903371', 'DTXSID8065036', 'HMS3094A15', '2H-3,4(1H)-dione, 1-methyl-', 'STK328095', 'AKOS000120557', 'BP-12493', 'HY-18407', 'SMR001559907', 'SY013490', '1-methyl-1H-3,1-benzoxazine-2,4-dione', 'N-Methylisatoic anhydride, technical, 90%', '1-methyl-3,1-benzoxazine-2,4(1H)-dione', 'CS-0008011', 'M0743', 'NS00021458', 'EN300-20985', '2H-3,1-Benzoxazine-2,4(1H)-dione,N-methyl', 'F12822', '1-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione #', 'A800708', '2H-3,1-Benzoxazine-2,4(1H)-dione, N-methyl-,', 'J-000923', 'J-523685', '1-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione', 'Q27126419', 'F1671-0001', 'Z104485728', 'InChI=1/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H', 'NMIANMIA', 'FT-0636680', 'N-Methylisatoic anhydride', 'N-Methylisatoic anhydride', '10328-92-4']	177.042593	1.86306	missing	mcebio	pluskal_mce_1D3_H15_id
YCPOZVAOBBQLRI-WDSKDSINSA-N	YCPOZVAOBBQLRI	CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O	CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O	Treosulfan	['Treosulfan', '299-75-2', 'Treosulphan', 'Ovastat', 'threosulphan', 'Dihydroxybusulfan', 'L-Threitol 1,4-dimethanesulfonate', 'NSC 39069', 'NSC-39069', '(2S,3S)-Threitol 1,4-bismethanesulfonate', 'CO61ER3EPI', 'Trecondi', 'CHEBI:82557', 'l-Threitol-1,4-bis(methanesulfonate)', 'Treosulfan (INN)', '(2S,3S)-2,3-dihydroxybutane-1,4-diyl dimethanesulfonate', 'TREOSULFAN [INN]', 'CB 40067', 'Treosulfano', 'Treosulfanum', '(2S,3S)-2,3-dihydroxy-4-(methanesulfonyloxy)butyl methanesulfonate', 'Treosulfanum [INN-Latin]', 'Treosulfano [INN-Spanish]', 'CCRIS 2781', 'NSC 39069;Treosulphan', 'HSDB 6963', 'EINECS 206-081-0', 'UNII-CO61ER3EPI', 'DTXSID0026173', 'L-Threitol, 1,4-bis(methanesulfonate)', 'Threitol, 1,4-dimethanesulfonate, L-(+)-', 'Ovastat (TN)', 'L-Threitol, 1,4-bismethanesulfonate', 'GRAFAPEX', 'GRAFTREVO', 'KEPCONDI', 'TRECONDYV', 'TREOGRAFT', 'TreosulphanNSC 39069', 'TREOSULFAN [HSDB]', 'TREOSULFAN [IARC]', 'TREOSULFAN [USAN]', 'Threitol, 1,4-dimethanesulfonate, (2S,3S)-', 'TREOSULFAN [MART.]', 'TREOSULFAN [WHO-DD]', 'Treosulfan [USAN:INN:BAN]', 'CHEMBL455186', 'SCHEMBL5399430', 'YCPOZVAOBBQLRI-WDSKDSINSA-N', '(S-(R*,R*))-1,2,3,4-Butanetetrol, 1,4-dimethanesulfonate', '1,2,3,4-Butanetetrol, 1,4-dimethanesulfonate, (S-(R*,R*))-', '21106-06-9', 'WHO 3103', 'l-threitol-1,4-bis-methanesulfonate', 's6958', 'AKOS030231132', 'L-threitol 1,4-bis(methanesulfonate)', 'CS-3889', 'DB11678', 'HY-16503', 'PS-12126', 'L-THREITOL 1,4-DIMETHANESULPHONATE', 'C19557', 'D07253', 'EN300-1703341', 'A912763', 'rel-(2S,3S)-2,3-Dihydroxybutane-1,4-diyl dimethanesulfonate', '(S)-3-BOC-AMINO-1-DIAZO-3-(4-BENZYLOXY)PHENYL-2-BUTANONE', '[(2S,3S)-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate', 'MFCD02258964', 'NSC 39069; Treosulphan', 'Treosulfan', 'Treosulfan', '299-75-2']	278.013009	-2.3393999999999986	negative	mcebio	pluskal_mce_1D3_H16_id
ISAOCJYIOMOJEB-UHFFFAOYSA-N	ISAOCJYIOMOJEB	O=C(c1ccccc1)C(O)c1ccccc1	O=C(c1ccccc1)C(O)c1ccccc1	BENZOIN	['BENZOIN', '119-53-9', '2-Hydroxy-1,2-diphenylethanone', '2-Hydroxy-2-phenylacetophenone', 'Benzoylphenylcarbinol', 'DL-BENZOIN', 'Ethanone, 2-hydroxy-1,2-diphenyl-', '579-44-2', 'alpha-Hydroxybenzyl phenyl ketone', 'Phenylbenzoyl carbinol', '(+-)-Benzoin', '2-hydroxy-1,2-diphenylethan-1-one', 'alpha-Hydroxy-alpha-phenylacetophenone', 'Aerozoin', 'Phenyl-alpha-hydroxybenzyl ketone', 'desyl alcohol', 'FEMA No. 2132', 'NCI-C50011', 'Acetophenone, 2-hydroxy-2-phenyl-', '9000-72-0', 'NSC 8082', 'Wy 42956', 'Hydroxy-2-phenyl acetophenone', '2-hydroxy-1,2-diphenyl-ethanone', 'NSC-8082', 'MFCD00004496', 'a-Hydroxybenzyl phenyl ketone', '(S)-(+)-Benzoin', 'CHEMBL190677', 'L7J6A1NE81', 'DTXSID1020144', 'CHEBI:17682', 'Phenyl-.alpha.-hydroxybenzyl ketone', 'Ketone, .alpha.-hydroxybenzyl phenyl', 'NCGC00091396-02', '.alpha.-Hydroxy-.alpha.-phenylacetophenone', 'Ethanone, 2-hydroxy-1,2-diphenyl-, (A+/-)-', 'DTXCID10144', 'CCRIS 75', 'CAS-119-53-9', '(RS)-Benzoin', 'Benzoin (VAN)', 'HSDB 384', 'Ketone, alpha-hydroxybenzyl phenyl', 'EINECS 204-331-3', 'EINECS 209-441-5', 'Fenyl-alpha-hydroxybenzylketon [Czech]', 'benzoine', 'BRN 0391839', 'UNII-L7J6A1NE81', 'Fenyl-alpha-hydroxybenzylketon', 'WY-42956', 'AI3-00851', 'Benzoin absolute', 'CCRIS 9123', 'DL-Benzoin; Desyl alcohol;(+/-)-2-Hydroxy-2-phenylacetophenone', '2-hydroxy-1,2-diphenyl ethanone', 'Alpha-hydroxy-a-phenylacetophenone', 'PhCH(OH)COPh', 'PhCOCH(OH)Ph', 'Benzoin, 98%', '(+/-)-benzoin', '(1)-2-Hydroxy-1,2-diphenylethan-1-one', 'Benzoin, >=98%', 'BENZOIN [MI]', '(.+/-.)-Benzoin', 'WLN: QYR&VR', 'SCHEMBL145', 'EC 204-331-3', 'Hyperabsolute benzoin, Siam', 'Benzoin, analytical standard', 'Oprea1_687165', '4-08-00-01279 (Beilstein Handbook Reference)', 'MLS002152893', 'a-Hydroxy-a-phenylacetophenone', 'FEMA No. 2133', '2-hydroxy-2-phenyl-acetophenone', 'BENZOIN, (+/-)-', 'Fenyl-.alpha.-hydroxybenzylketon', 'BDBM22728', 'FEMA 2132', 'HSDB 1929', 'NSC8082', 'alpha -Hydroxybenzyl phenyl ketone', 'HMS3039I03', 'Phenyl-alpha -hydroxybenzyl ketone', '.alpha.-Hydroxybenzyl phenyl ketone', 'HY-B1550', 'Tox21_111126', 'Tox21_201888', 'Tox21_302790', 'AKOS000118894', 'AKOS016038141', 'Tox21_111126_1', '2-Hydroxy-1,2-diphenylethanone, 9CI', 'Benzoin 100 microg/mL in Acetonitrile', 'CS-W020562', 'DB14020', 'alpha -Hydroxy-alpha -phenylacetophenone', 'NCGC00091396-01', 'NCGC00091396-03', 'NCGC00091396-05', 'NCGC00256433-01', 'NCGC00259437-01', 'AC-11139', 'Benzoin, Vetec(TM) reagent grade, 98%', 'BS-14748', 'SMR001224505', 'B0079', 'B0222', 'Benzoin Zone Refined (number of passes:40)', 'Benzoin, purified by sublimation, >=99.5%', 'NS00001432', 'EN300-18095', 'C01408', 'D77908', '(+/-)-2-HYDROXY-1,2-DIPHENYLETHANONE', 'A804309', 'AE-848/06163047', 'Ethanone, 2-hydroxy-1,2-diphenyl-, (.+/-.)-', 'Q426819', 'SR-01000854680', 'J-004149', 'J-509605', 'SR-01000854680-2', 'Z57160197', 'F0001-0307', 'DL-Benzoin; Desyl alcohol;()-2-Hydroxy-2-phenylacetophenone', 'Ethanone, 2-hydroxy-1,2-diphenyl-,  mixt. with aloe, storax and Tolu Balsam, tincture', '2-hydroxy-1,2-di(phenyl)ethanone', 'STK358785', 'DB-018065', 'FT-0612530', 'FT-0626841', 'FT-0635908', 'FT-0635909', 'DL-Benzoin; Desyl alcohol; (±)-2-Hydroxy-2-phenylacetophenone', 'BENZOIN', 'Benzoin', '119-53-9']	212.08373	2.493480000000001	missing	mcebio	pluskal_mce_1D3_H16_id
UWFYSQMTEOIJJG-FDTZYFLXSA-N	UWFYSQMTEOIJJG	CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C	CYPROTERONE ACETATE	"['CYPROTERONE ACETATE', '427-51-0', 'Androcur', 'Cyproterone 17-O-acetate', 'Cyproteroneacetate', 'Cyproteron acetate', 'Cyproteron-R acetate', 'Cyprostat', 'NSC-81430', 'SH 714', 'Cyprosterone acetate', 'Cyproterone 17alpha-acetate', 'SH-714', 'SH 80714', '4KM2BN5JHF', 'Cyproterone 17.alpha.-acetate', 'MLS000859908', 'CHEMBL139835', ""3'H-Cyclopropa(1,2)pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-6-chloro-1,2-dihydro-, (1beta,2beta)-"", 'DTXSID5020366', 'CHEBI:50743', 'NSC81430', '(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate', ""6-Chloro-1beta,2beta-dihydro-17-hydroxy-3'H-cyclopropa(1,2)-pregna-1,4,6-triene-3,20-dione acetate"", 'NCGC00091032-03', ""3'H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-6-chloro-1,2-dihydro-, (1.beta.,2.beta.)-"", 'DTXCID30366', 'Cyproterone (acetate)', ""6-chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-dien-17-yl acetate"", '(2aR,3aS,3bS,3cS,5aS,6R,8aS,8bR)-6-acetyl-10-chloro-3b,5a-dimethyl-2-oxo-2,2a,3,3a,3b,3c,4,5,5a,6,7,8,8a,8b-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-6-yl acetate', 'SMR000326769', 'CCRIS 4385', 'HSDB 3592', 'SR-01000075755', 'EINECS 207-048-3', 'UNII-4KM2BN5JHF', 'NSC 81430', 'SH714', 'Cyprostat&reg', 'cyproterone-acetate', ""3'H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-6-chloro-1,2-dihydro-, (1beta,2beta)-"", 'CAS-427-51-0', 'MFCD00864671', '2oz7', '6-Chloro-delta-6-1,2alpha-methylene-17alpha-hydroxyprogesterone acetate', '1,2-alpha-Methylene-6-chloro-delta(sup 6)-17-alpha-hydroxyprogesterone acetate', '1,2-alpha-Methylene-6-chloro-pregna-4,6-diene-3,20-dione 17-alpha-acetate', '6-Chloro-1,2-alpha-methylene-6-dehydro-17-alpha-hydroxyprogesterone acetate', '6-Chloro-delta(sup 6)-1,2-alpha-methylene-17-alpha-hydroxyprogesterone acetate', 'cid_9880', 'SCHEMBL5936', '1,2-alpha-Methylene-6-chloro-(sup 4,6)-pregnadiene-17-alpha-ol-3,20-dione 17-alpha-acetate', '17-alpha-Acetoxy-6-chloro-1-alpha,2-alpha-methylenepregna-4,6-diene-3,20-dione', '6-Chlor-delta(sup 6)-1,2-alpha-methylen-17-alpha-hydroxyprogesteronacetat [German]', '6-Chloro-1,2-alpha-methylene-17-alpha-hydroxy-delta(sup 6)-progesterone acetate', '6-Chloro-17-hydroxy-1-alpha,2-alpha-methylenepregna-4,6-diene-3,20-dione acetate', 'Pregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy-1-alpha,2-alpha-methylene-, acetate', 'BIDD:PXR0052', 'Lopac0_000301', 'MLS001055462', 'MLS001066353', 'MLS002207305', 'MLS006011110', 'Cyproterone acetate, >=98%', 'GTPL2865', 'CYPROTERONE ACETATE [MI]', 'CYPROTERONE ACETATE [JAN]', 'Cyproterone acetate Assay Standard', 'CYPROTERONE ACETATE [HSDB]', 'CYPROTERONE ACETATE [USAN]', 'HMS2090A14', 'HMS2233J06', 'HMS3260N04', 'CYPROTERONE ACETATE [MART.]', 'Tox21_111064', 'Tox21_201686', 'Tox21_302941', 'Tox21_500301', 'AC-929', 'BDBM50094569', 'CYPROTERONE ACETATE [WHO-DD]', 'DL-368', 's2042', '6-Chlor-delta(sup 6)-1,2-alpha-methylen-17-alpha-hydroxyprogesteronacetat', 'AKOS008901350', 'AKOS015895238', 'Tox21_111064_1', 'CCG-204396', 'DB04839', 'LP00301', 'SDCCGSBI-0050289.P002', 'NCGC00091032-01', 'NCGC00091032-04', 'NCGC00091032-05', 'NCGC00091032-09', 'NCGC00091032-12', 'NCGC00256442-01', 'NCGC00259235-01', 'NCGC00260986-01', 'NCGC00262575-02', 'Progesterone,2.alpha.-methylene, acetate', '(1S,2S,3S,12S,16S,5R,11R,15R)-15-acetyl-9-chloro-2,16-dimethyl-6-oxopentacyclo [9.7.0.0<2,8>.0<3,5>.0<12,16>]octadeca-7,9-dien-15-yl acetate', ""3'H-Cyclopropa(1,2)pregna-1,4,6-triene-3,20-dione, 6-chloro-1-beta,2-beta-dihydro-17-hydroxy-, acetate"", ""6-Chloro-1-beta,2-beta-dihydro-17-hydroxy-3'H-cyclopropa(1,2)pregna-1,4,6-triene-3,20-dione 17-acetate"", 'CYPROTERONE ACETATE [EP MONOGRAPH]', 'SMR000686068', 'Cyproterone acetate for peak identification', 'Progesterone,2.alpha.-methylene-, acetate', '(acetyl-chloro-dimethyl-oxo-[?]yl) acetate', '1,6-diene-3,20-dione 17.alpha.-acetate', 'C2942', 'EU-0100301', 'NS00003744', 'C 3412', 'D01368', 'AB00698312-08', '1,6)-pregnadeine-17.alpha.-3,20-dione acetate', 'EN300-19765943', 'Q426185', 'SR-01000075755-1', 'SR-01000075755-4', 'SR-01000075755-6', 'W-106262', '1,6)-pregnadiene-17.alpha.-ol-3,20-dione acetate', 'BRD-K41141507-001-16-2', 'WLN: L F3 E6 D665 IV JU LUTJ A1 E1 RV1 RQ', '17.alpha.-Acetoxy-6-chloro-1.alpha.,6-diene-3,20-dione', '6-Chloro-17-hydroxy-1.alpha.,6-diene-3,20-dione acetate', '1,6)-pregnadiene-17.alpha.-ol-3,20-dione 17alpha-acetate', '6-Chloro-1.beta.,2]pregna-1,4,6-triene-3,20-dione acetate', 'Cyproterone acetate, European Pharmacopoeia (EP) Reference Standard', '6-chloro-17-acetoxy-1alpha,2alpha-methylene-4,6-pregnadiene-3,20-dione', '1,2.alpha.-Methylene-6-chloro-.delta.(sup 6)-17.alpha.-hydroxyprogesterone acetate', '17alpha-acetoxy-6-chloro-1alpha,2alpha-methylene-4,6-pregnadiene-3,20-dione', '6-Chloro-.delta.(sup 6)-1,2.alpha.-methylene-17.alpha.-hydroxyprogesterone acetate', '6-Chloro-1,2.alpha.-methylene-17.alpha.-hydroxy-.delta.(sup 6)-progesterone acetate', '6-Chloro-1,2.alpha.-methylene-6-dehydro-17.alpha.-hydroxyprogesterone acetate', '6-Chloro-17-hydroxy-1alpha,2alpha-methylenepregna-4,6-diene-3,20-dione acetate', 'Cyproterone acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Pregna-4,20-dione, 6-chloro-17-hydroxy-1.alpha.,2.alpha.-methylene-, acetate', ""(1beta,2beta)-17-(Acetyloxy)-6-chloro-1,2-dihydro-3'H-cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione"", '(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxopentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dien-15-yl acetate', ""3'H-Cyclopropa[1,4,6-triene-3,20-dione, 17-(acetyloxy)-6-chloro-1,2-dihydro-, (1.beta.,2.beta.)-"", ""3'H-Cyclopropa[1,4,6-triene-3,20-dione, 6-chloro-1.beta.,2.beta.-dihydro-17-hydroxy-, acetate"", ""3'H-Cyclopropa[1,4,6-triene-3,20-dione, 6-chloro-1.beta.,2.beta.-dihydro-17-hydroxy-,acetate"", ""6-chloro-3,20-dioxo-1beta,2beta-dihydro-3''H-cyclopropa[1,2]pregna-4,6-dien-17-yl acetate"", ""6-Chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-1,4,6-trien-17-yl acetate"", 'acetic acid (8R,9S,10S,13S,14S,17R)-17-acetyl-6-(S)-chloro-10,13-dimethyl-3-(R)-oxo-1,2,3,8,9,10,11,12,13,14,15,16,17,20-tetradecahydro-cyclopropa[1,2]cyclopenta[a]phenanthren-17-yl ester', ""(1?,2?)-17-(Acetyloxy)-6-chloro-1,2-dihydro-3'H-cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione"", ""3'H-CYCLOPROPA(1,2)PREGNA-1,4,6-TRIENE-3,20-DIONE, 17-(ACETYLOXY)-6-CHLORO-1,2-DIHYDRO-, (1.BETA.,2.BETA.)-"", '(non-d)Cyproterone acetate-d5', ""6-CHLORO-1.BETA.,2.BETA.-DIHYDRO-17-HYDROXY-3'H-CYCLOPROPA(1,2)-PREGNA-1,4,6-TRIENE-3,20-DIONE ACETATE"", 'CYPROTERONE ACETATE', 'Cyproterone acetate', '427-51-0']"	416.175437	4.607600000000004	missing	mcebio	pluskal_mce_1D3_H16_id
IENZFHBNCRQMNP-UHFFFAOYSA-N	IENZFHBNCRQMNP	N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1	N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1	PRX-08066	['PRX-08066', '866206-54-4', 'PRX-08066 free base', 'PRX 08066', '5-((4-(6-Chlorothieno(2,3-d)pyrimidine-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile', '82SK298EBU', 'CHEMBL513994', '5-((4-((6-chlorothieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-2-fluorobenzonitrile', 'Benzonitrile, 5-((4-((6-chlorothieno(2,3-d)pyrimidin-4-yl)amino)-1-piperidinyl)methyl)-2-fluoro-', 'UNII-82SK298EBU', '5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile', 'SCHEMBL1604039', 'DTXSID60235710', 'IENZFHBNCRQMNP-UHFFFAOYSA-N', 'HMS3748I19', 'BCP14768', 'PRX08066', 'BDBM50249180', 'ZB1197', 'AKOS030526950', 'CS-0991', 'SB16508', '5-((4-(6-chlorothieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile', 'NCGC00386238-02', 'HY-15472', 'MS-26846', 'FT-0753131', 'NS00072445', 'C76824', 'Q44793', '5-((4-(6-Chlorothieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluoro benzonitrile', '5-[[4-[(6-Chlorothieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl]methyl]-2-fluorobenzonitrile', 'PRX 08066;PRX08066', 'A13267', 'PRX-08066', 'PRX-08066', '866206-54-4']	401.087722	3.513530000000002	both	mcebio	pluskal_mce_1D3_H16_id
HCAALGAOSBFHFP-UHFFFAOYSA-N	HCAALGAOSBFHFP	CC(CN(C)C)NC(=O)c1c2nc(-c3ccncc3)[nH]c2ccc1	CC(CN(C)C)NC(=O)c1c2nc(-c3ccncc3)[nH]c2ccc1	ChX710	['ChX710', '2438721-44-7', 'N-(1-(Dimethylamino)propan-2-yl)-2-(pyridin-4-yl)-1H-benzo[d]imidazole-7-carboxamide', 'N-[1-(dimethylamino)propan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide', 'chx-710', 'EX-A5009', 'AKOS040740747', 'BS-46697', 'HY-112951', 'CS-0069745', 'E75623', 'N-(1-(Dimethylamino)propan-2-yl)-2-(pyridin-4-yl)-1H-benzo[d]imidazole-4-carboxamide', 'N-[1-(dimethylamino)propan-2-yl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-4-carboxamide', 'ChX710', 'ChX710', '2438721-44-7']	323.17461	1.4416499999999997	both	mcebio	pluskal_mce_1D3_H16_id
HXPQWNPLNIEJOW-UHFFFAOYSA-N	HXPQWNPLNIEJOW	CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1	CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1	NE 52-QQ57	['NE 52-QQ57', '1401728-56-0', '2-(4-((2-Ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl)phenyl)-5-(piperidin-4-yl)-1,3,4-oxadiazole', 'NE52-QQ57', 'GPR4 antagonist 3(NE 52-QQ57 )', '2-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole', 'GPR4 antagonist 13', 'NE52QQ57', 'CHEMBL3675743', 'SCHEMBL12802613', 'GTPL10206', 'BDBM123510', 'AMY24092', 'EX-A5787', 's6850', 'AKOS040733300', 'example 35 [WO2012131633A1]', 'MS-27255', 'HY-101784', 'CS-0021894', 'G16542', 'US8748435, 35', '4-{5-[4-({2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)phenyl]-1,3,4-oxadiazol-2-yl}piperidine', 'J3.652.496K', '2-[4-[(2-Ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-yl)methyl]phenyl]-5-(piperidine-4-yl)-1,3,4-oxadiazole', 'NE 52-QQ57', 'NE 52-QQ57', '1401728-56-0']	416.23246	3.093850000000001	positive	mcebio	pluskal_mce_1D3_H16_id
WKKAVTNXNVPCCN-HSZRJFAPSA-N	WKKAVTNXNVPCCN	O=C(c1c2ccc(Br)cn2nc1)N1CCN(C(=O)c2ccc(Br)cc2)C(c2ccc(Cl)cc2)C1	O=C(c1c2ccc(Br)cn2nc1)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1	eIF4A3-IN-2	['eIF4A3-IN-2', '2095677-20-4', '(4-bromophenyl)-[(2S)-4-(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)-2-(4-chlorophenyl)piperazin-1-yl]methanone', 'eIF4A3 inhibitor, 2', 'CHEMBL4070071', 'BDBM65493', 'AKOS040733082', 'MS-30634', 'HY-101785', 'CS-0021895', 'G16543', '(2S)-1-(4-bromobenzoyl)-4-{6-bromopyrazolo[1,5-a]pyridine-3-carbonyl}-2-(4-chlorophenyl)piperazine', 'eIF4A3-IN-2', 'eIF4A3-IN-2', '2095677-20-4']	599.956328	5.473860000000004	both	mcebio	pluskal_mce_1D3_H16_id
WGGSYXQFYRWBEC-VAWYXSNFSA-N	WGGSYXQFYRWBEC	Cc1cc(-c2c(C=Cc3ccccc3)cc(-c3cnccc3)cn2)cnc1-c1cnccc1	Cc1cc(-c2c(/C=C/c3ccccc3)cc(-c3cnccc3)cn2)cnc1-c1cnccc1	Pyridoclax	"['Pyridoclax', '1651890-44-6', ""3,2':5',2'':5'',3'''-Quaterpyridine, 3'-methyl-3''-[(1E)-2-phenylethenyl]-"", 'Pyridoclax(MR29072)', 'MR-29072', '2-(5-methyl-6-pyridin-3-ylpyridin-3-yl)-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridine', 'Pyridoclax; MR29072', 'CHEMBL4787360', 'SCHEMBL17060301', 'BCP23863', 'BRC89044', 'EX-A2940', 'NSC783916', 'AKOS032944908', 'CS-3777', 'NSC-783916', 'NCGC00485927-01', 'AC-35600', 'HY-12527', 'MS-27527', 'F85110', ""(E)-3'-methyl-3''-styryl-3,2':5',2'':5'',3'''-quaterpyridine"", 'A16380', 'Pyridoclax', 'Pyridoclax', '1651890-44-6']"	426.184447	5.442230000000006	positive	mcebio	pluskal_mce_1D3_H16_id
QDRCGSIKAHSALR-UHFFFAOYSA-N	QDRCGSIKAHSALR	COc1c(O)ccc(S(=O)(=O)O)c1	COc1c(O)ccc(S(=O)(=O)O)c1	4-hydroxy-3-methoxybenzenesulfonic acid	['4-hydroxy-3-methoxybenzenesulfonic acid', 'Sulfogaiacol', '7134-11-4', 'Guaiacolsulfonate', 'Guaiacolsulfonic acid', 'Sulfogaiacol [INN]', '4-guaiacolsulfonic acid', 'Benzenesulfonic acid, 4-hydroxy-3-methoxy-', '6L00O0WHZR', '4-Hydroxy-3-methoxybenzenesulphonic acid', 'CHEBI:85537', '4-hydroxy-3-methoxybenzene-1-sulfonic acid', 'Guajacol-5-sulfosaure', 'UNII-6L00O0WHZR', 'SULFOGAIACOL [WHO-DD]', 'SCHEMBL1802443', 'CHEMBL2110990', 'DTXSID80991669', 'EINECS 230-434-8', '4-hydroxy-3-methoxybenzenesulfonicacid', 'AKOS028108444', 'HY-23034', 'CS-0043379', 'NS00044222', 'A901249', 'Q5613302', 'Guaiacolsulfonic acid potassium salt hemihydrate', 'MFCD07371360', '3-Methoxy-4-hydroxybenzenesulfonic acid', '78247-49-1', 'Potassium guaiacolsulfonate (hemihydrate)', 'Potassium hydroxymethoxybenzenesulfonate hemihydrate', 'HY-107798', 'CS-0030672', '4-hydroxy-3-methoxybenzenesulfonic acid', 'Potassium guaiacolsulfonate (hemihydrate)', '78247-49-1']	204.009244	-0.3853299999999999	negative	mcebio	pluskal_mce_1D3_H16_id
WJIGGYYSZBWCGC-MRXNPFEDSA-N	WJIGGYYSZBWCGC	NCCC(O)c1cc(OCC2CCCCC2)ccc1	NCC[C@@H](O)c1cc(OCC2CCCCC2)ccc1	EMIXUSTAT	['EMIXUSTAT', '1141777-14-1', 'ACU-4429', '(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol', 'Emixustat [USAN]', '(r)-3-amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol', '02DZ1HBF0M', 'Emixustat (USAN)', 'Emixustat [USAN:INN]', 'UNII-02DZ1HBF0M', 'A3V', 'ACU 4229', 'acu02', 'EMIXUSTAT [INN]', 'EMIXUSTAT [WHO-DD]', 'SCHEMBL966515', '3-Amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1(R)-ol hydro -chloride', 'CHEMBL2107821', 'DTXSID50150665', 'WJIGGYYSZBWCGC-MRXNPFEDSA-N', 'BDBM323419', 'US10188615, Example 28', 'AKOS032945088', 'CS-6177', 'DB12608', 'HY-19720', 'MS-23717', 'NS00072852', 'D10348', 'F85505', 'Q25323930', '(R)-(+)-3-AMINO-1-(3-(CYCLOHEXYLMETHOXY)PHENYL)PROPAN-1-OL', 'BENZENEMETHANOL, .ALPHA.-(2-AMINOETHYL)-3-(CYCLOHEXYLMETHOXY)-, (.ALPHA.R)-', '1141934-97-5', 'Emixustat (hydrochloride)', 'EMIXUSTAT HYDROCHLORIDE', 'ACU-4429 HCl', 'Emixustat Hydrochloride [USAN]', 'Emixustat (ACU-4429)', 'AP4OF2M98B', 'ACU-4429 HYDROCHLORIDE', '(r)-3-amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol hydrochloride', 'Benzenemethanol, alpha-(2-aminoethyl)-3-(cyclohexylmethoxy)-, hydrochloride (1:1), (alphaR)-', '(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;hydrochloride', 'Emixustat hydrochloride (USAN)', 'UNII-AP4OF2M98B', '(1r)-3-amino-1-(3-(cyclohexylmethoxyl)phenyl)propan-1-ol hcl', '(1R)-3-Amino-1-[3-(cyclohexylmethoxyl)phenyl]propan-1-ol HCl', '(1R)-3-Amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol hydrochloride', '(1R)-3-Amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol hydrochloride', 'Emixustat Hydrochlorde', 'EMIXUSTATL HCL', 'SCHEMBL2206235', '(1R)-3-Amino-1-[3-(cyclohexylmethoxyl)phenyl]propan-1-ol hydrochloride', 'CHEMBL2107829', 'DTXSID00150670', 'EX-A1346', 'HY-19720A', 'MFCD28400873', 'CS-5622', 'EMIXUSTAT HYDROCHLORIDE [WHO-DD]', 'AS-77865', 'ACU-4429 hydrochlorideACU-4429 hydrochloride', 'D10363', 'F18632', 'A857793', 'Q27274044', 'Benzenemethanol, a-(2-aminoethyl)-3-(cyclohexylmethoxy)-, hydrochloride (1:1), (aR)-', 'BENZENEMETHANOL, .ALPHA.-(2-AMINOETHYL)-3-(CYCLOHEXYLMETHOXY)-, HYDROCHLORIDE (1:1), (.ALPHA.R)-', 'EMIXUSTAT', 'Emixustat (hydrochloride)', '1141934-97-5']	263.188529	2.5107800000000005	positive	mcebio	pluskal_mce_1D3_H16_id
RALGCAOVRLYSMA-UHFFFAOYSA-N	RALGCAOVRLYSMA	CCCC(CCC)C(=O)NCC(N)=O	CCCC(CCC)C(=O)NCC(N)=O	Valrocemide	['Valrocemide', '92262-58-3', 'N-(2-amino-2-oxoethyl)-2-propylpentanamide', 'N-Valproylglycinamide', 'TV-1901', 'TV 1901', 'N-(carbamoylmethyl)-2-propylpentanamide', '1C7GO6OW7L', 'Pentanamide, N-(2-amino-2-oxoethyl)-2-propyl-', 'MFCD00870963', 'TV1901', 'N-(Carbamoylmethyl)-2-propylvaleramide', 'Vpgd cpd', 'Valproyl glycinamide', 'Valrocemide [INN]', 'N-Valproyl glycinamide', 'Valrocemide [USAN:INN]', 'UNII-1C7GO6OW7L', 'TVP-1901', 'Valrocemide,tv 1901', 'Valrocemide (USAN/INN)', 'VALROCEMIDE [USAN]', 'CHEMBL471638', 'SCHEMBL4014030', 'Valrocemide (TV1901,VGD))', 'DTXSID70238939', 'SPD-493', 'BCP25525', 'AKOS017548022', 'CS-7525', 'DB06657', 'MS-23084', 'SY028535', 'DB-230886', 'HY-100379', 'NS00039445', 'D02718', 'EN300-125611', 'A903090', 'PENTANAMIDE, N-(2-AMINO-2-OXOETHYL)-2-PROPYL', 'Q27252221', 'Z1269244696', 'N-Valproylglycinamide; N-(2-Amino-2-oxoethyl)-2-propylpentanamide;N-(2-Amino-2-oxoethyl)-2-propylpentanamide', 'Valrocemide', 'Valrocemide', '92262-58-3']	200.152478	0.8043	missing	mcebio	pluskal_mce_1D3_H17_id
PPQRONHOSHZGFQ-LMVFSUKVSA-N	PPQRONHOSHZGFQ	O=CC(O)C(O)C(O)COP(=O)(O)O	O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	ribose-5-phosphate	['ribose-5-phosphate', 'Ribose 5-phosphate', 'Ribose 5-monophosphate', 'Ribose phosphate', '4300-28-1', 'D-Ribose 5-phosphate', '5-O-phosphono-D-ribose', 'D-ribose-5-phosphoric acid', 'D-Ribose 5-(dihydrogen phosphate)', '3615-55-2', 'R-5-P', 'D-ribose-5-phosphate', 'Ribose, 5-(dihydrogen phosphate), D-', '[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate', 'ribose-5-phosphoric acid', '4B2428FLTO', 'ribose-5P', 'ribose-5-P', '(2R,3R,4R)-2,3,4-Trihydroxy-5-oxopentyl dihydrogen phosphate', '(Rel)-D-Ribose 5-phosphate', 'UNII-4B2428FLTO', 'R52', 'EINECS 224-310-2', 'bmse000278', 'SCHEMBL21609', 'RIBOSE 5-PHOSPHATE, D-', 'CHEBI:17797', 'DTXSID10897600', 'Ribose, 5-(dihydrogen phosphate)', 'HY-W009371A', 'AKOS040744213', 'DB02053', 'D-RIBOSE-5-PHOSPHORIC ACID [MI]', 'CS-0114968', 'D-RIBOSE, 5-(DIHYDROGEN PHOSPHATE)-', 'Q418855', 'ABB1E31D-D9D5-495C-87E6-30B76950F976', 'rel-(2R,3R,4R)-2,3,4-Trihydroxy-5-oxopentyl dihydrogen phosphate', 'D-Ribose 5-phosphoric acid', 'WURCS=2.0/1,1,0/[o222h_5*OPO/3O/3=O]/1/', '18265-46-8', 'D-Ribose 5-phosphate (disodium)', 'D-Ribose 5-phosphate disodium', 'CS-W010087', 'HY-W009371', 'ribose-5-phosphate', 'D-Ribose 5-phosphate (disodium)', '18265-46-8']	230.019154	-2.6227	negative	mcebio	pluskal_mce_1D3_H17_id
FYOYNRLSBYWAHL-UHFFFAOYSA-N	FYOYNRLSBYWAHL	O=C(N(CCc1ccccc1)C1CCCCC1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1	O=C(N(CCc1ccccc1)C1CCCCC1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1	KLH45	['KLH45', '1632236-44-2', 'N-Cyclohexyl-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-2-carboxamide', 'N-Cyclohexyl-N-phenethyl-4-(4-(trifluoromethoxy)phenyl)-2H-1,2,3-triazole-2-carboxamide', 'KLH 45', 'KLH-45', 'KLH45?', 'EX-A1224', 'AKOS032947168', 'KLH45, >=98% (HPLC)', 'AC-36671', 'MS-28383', 'HY-103060', 'CS-0023744', 'G16032', 'N-cyclohexyl-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide', 'KLH45', 'KLH45', '1632236-44-2']	458.192961	4.792060000000005	positive	mcebio	pluskal_mce_1D3_H17_id
XYHOBCMEDLZUMP-UHFFFAOYSA-N	XYHOBCMEDLZUMP	c1c2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2cc2c1OCO2	c1c2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2cc2c1OCO2	Coptisine	"['Coptisine', '3486-66-6', 'Coptisin', 'Coptisine sulfate', 'UNII-0GCL71VN14', '0GCL71VN14', 'bis[methylenedioxy]protoberberine', 'CHEBI:67862', 'YHL II', '1198398-71-8', '7,8,13,13a-Tetradehydro-2,3-9,10-bis(methylenedioxy)berbinium', 'HSDB 8323', 'DTXSID10188404', ""Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-"", ""Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium, 6,7-dihydro-"", '5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene', 'BIS(METHYLENEDIOXY)PROTOBERBERINE', '7,8,13,13a-tetradehydro-2,3:9,10-bismethylenedioxyberbinium', 'ALKALOID A, FROM COPTIS GROENLANDICA', 'Berbinium, 7,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-', ""6,7-DIHYDROBIS(1,3)BENZODIOXOLO(5,6-A:4',5'-G)QUINOLIZINIUM"", '6,7-Dihydro[1,3]dioxolo[4,5-G][1,3]dioxolo[7,8]isoquino[3,2-A]isoquinolin-5-Ium', ""6,7-Dihydro-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinolin-5-ium"", 'KPT', 'COPTISINE [MI]', 'SCHEMBL156866', 'CHEMBL362071', 'MEGxp0_001731', 'DTXCID00110895', 'XYHOBCMEDLZUMP-UHFFFAOYSA-N', 'HY-N0430', 'BDBM50030257', 'AKOS015903291', 'AC-34308', 'NCI60_000465', 'NS00094622', 'C16938', 'Q-100421', 'Q5169053', ""6,7-Dihydrobis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium chloride"", '5,7,17,19-tetraoxa-13??-azahexacyclo[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]tetracosa-1(24),2,4(8),9,13,15,20,22-octaen-13-ylium', 'FT-0645075', 'FT-0689356', 'A14548', '6020-18-4', 'Coptisine (chloride)', 'COPTISINE CHLORIDE', 'Coptisine, chloride', 'Coptisine hydrochloride', 'Coptisin Chloride', 'NSC-119754', '4RSB8UY88E', ""Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, chloride"", '6020-18-4 (chloride)', 'Berbinium, 7,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, chloride', 'Q-100696', ""6,7-dihydro-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinolin-5-ium chloride"", 'Coptisine-chloride', ""Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-, chloride"", 'NSC 119754', 'UNII-4RSB8UY88E', 'SCHEMBL154528', 'CHEMBL498722', 'Coptisine chloride, HPLC Grade', 'DTXSID00975628', 'BCP25760', 'EX-A4900', 'HY-N0736', 'MFCD00016676', 'NSC119754', 'AKOS015903376', 'Coptisine Chloride, >=98% (HPLC)', 'CCG-268102', 'Coptisine chloride, analytical standard', 'CS-4825', 'AC-34919', 'Bis(methylenedioxy)protoberberine chloride', 'BS-17288', 'FT-0665166', 'A14541', ""Bis[1,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, chloride"", ""6,7-Dihydro-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium Chloride"", 'Berbinium,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, chloride', ""Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, chloride (1:1)"", 'Q-100696; Q100696; Q 100696; NSC-119754; NSC119754; NSC 119754', '5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene;chloride', '6,7-Dihydro-2H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium chloride', 'Coptisine', 'Coptisine (chloride)', '6020-18-4']"	320.091734	0.09501	positive	mcebio	pluskal_mce_1D3_H17_id
WAEXFXRVDQXREF-UHFFFAOYSA-N	WAEXFXRVDQXREF	O=C(CCCCCCC(=O)Nc1ccccc1)NO	O=C(CCCCCCC(=O)Nc1ccccc1)NO	Vorinostat	"['Vorinostat', '149647-78-9', 'SAHA', 'suberoylanilide hydroxamic acid', 'Zolinza', ""N-hydroxy-N'-phenyloctanediamide"", 'N1-hydroxy-N8-phenyloctanediamide', 'Suberanilohydroxamic acid', 'MK-0683', 'MK0683', 'Vorinostat (SAHA, MK0683)', ""Octanediamide, N-hydroxy-N'-phenyl-"", 'OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE', 'Vorinostat (SAHA)', 'CCRIS 8456', ""N-Hyrdroxy-N'-phenyloctanediamide"", 'NSC-701852', 'SHH', 'C14H20N2O3', 'CHEMBL98', 'MFCD00945317', 'NSC-748799', 'NSC-759852', '58IFB293JI', 'DTXSID6041133', 'CHEBI:45716', 'WIN64652', 'NSC701852', 'SAHA cpd', 'NCGC00168085-01', 'NCGC00168085-02', 'Vorinostat [USAN]', 'Zolinza (TN) (Merck)', ""N-hydroxy-N'-phenyl-octane-1,8-diotic acid diamide"", 'DTXCID4021133', ""N'-hydroxy-N-phenyloctanediamide"", 'Vorinostat MSD', 'SMR000486344', 'Zolinza (TN)', 'CAS-149647-78-9', 'SR-05000000373', 'Vorinostat (JAN/USAN)', 'Vorinostat [USAN:INN]', 'MK 0683', 'vorinostatum', 'UNII-58IFB293JI', 'SKI390', 'HSDB 7930', '4lxz', 'Vorinostat(SAHA)', 'Zolinza; SAHA', 'N1-hydroxy-N8-phenyl-octanediamide', 'SAHA, Suberoylanilide hydroxamic acid', '1zz1', 'VORINOSTAT [MI]', 'SW-064652', 'VORINOSTAT [INN]', 'VORINOSTAT [JAN]', '8-(hydroxyamino)-8-oxo-N-phenyl-octanamide', 'VORINOSTAT [VANDF]', 'cid_5311', 'SCHEMBL9018', 'VORINOSTAT [MART.]', 'VORINOSTAT [WHO-DD]', 'Suberoylanilidehydroxamic Acid', 'MLS001065855', 'MLS006011941', 'GTPL6852', 'VORINOSTAT [ORANGE BOOK]', 'BDBM19149', 'Vorinostat (SAHA; MK0683)', ""n-hydroxy-n'-phenyl-octanediamide"", 'SUBERANILOHYDROXAMINIC ACID', '1t69', ""N-hydroxy-N''-phenyloctanediamide"", 'BCPP000018', 'HMS2219L20', 'HMS3264D20', 'HMS3327C12', 'HMS3426G03', 'HMS3650D09', 'HMS3654G11', 'HMS3715E22', 'HMS3745M03', 'Pharmakon1600-01502267', 'BCP01858', 'EX-A2745', 'SAHA, >=98% (HPLC)', 'Vorinostat,SAHA,Zolinza,MK-0683', 'Tox21_112605', 'Tox21_113623', 'Vorinostat,CAS:149647-78-9', 'HB1396', 'NSC748799', 'NSC759852', 'Octanediamide, N1-hydroxy-N8-phenyl', 's1047', 'SK1390', 'AKOS015966648', 'Octanediamide, N1-hydroxy-N8-phenyl-', 'Tox21_112605_1', 'AC-1923', 'CCG-208659', 'CS-0589', 'DB02546', 'DG-0025', 'NSC 701852', 'NSC 748799', 'NSC 759852', 'SB17319', 'NCGC00168085-03', 'NCGC00168085-04', 'NCGC00168085-05', 'NCGC00168085-13', 'BP-25652', 'BP-30216', 'BV164560', 'HY-10221', 'SY009383', 'AM20030018', 'H1388', 'NS00068618', 'SW199536-4', 'D06320', 'EN300-120641', 'AB00375377-07', 'AB00375377-08', 'AB00375377-09', 'AB01644613_25', 'A808935', 'Q905901', 'Vorinostat, SAHA, suberoylanilide hydroxamic acid', 'SR-05000000373-2', 'SR-05000000373-6', 'SR-05000000373-8', 'W-201327', 'BRD-K81418486-001-01-2', 'BRD-K81418486-001-10-3', 'BRD-K81418486-001-12-9', 'BRD-K81418486-001-13-7', 'BRD-K81418486-001-17-8', 'BRD-K81418486-001-18-6', 'Z1530532755', 'N-Hydroxy-N inverted exclamation mark -phenyloctanediamide', '1227736-21-1', 'Vorinostat - SAHA', 'Suberoylanilide hydroxamic acid (SAHA)', 'FT-0650593', 'EC-000.2057', 'SAHA; Suberoylanilide hydroxamic acid', 'Vorinostat', 'Vorinostat', '149647-78-9']"	264.147393	2.09049	both	mcebio	pluskal_mce_1D3_H17_id
YCNCRLKXSLARFT-UHFFFAOYSA-N	YCNCRLKXSLARFT	CC(O)(CNC(=O)C(F)(F)F)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1	CC(O)(CNC(=O)C(F)(F)F)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1	Topilutamide	['Topilutamide', '260980-89-0', 'Fluridil', 'Topilutamide [INN]', 'UNII-A8EU2FXY13', 'A8EU2FXY13', 'BP-766', '2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide', 'PropanaMide,2-hydroxy-2-Methyl-N-[4-nitro-3-(trifluoroMethyl)phenyl]-3-[(2,2,2-trifluoroacetyl)aMino', '(2RS)-2-Hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)-3-((trifluoroacetyl)amino)propanamide', '2-hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)-3-(2,2,2-trifluoroacetamido)propanamide', '2-hydroxy-2-methyl-n-(4-nitro-3-(trifluoromethyl)phenyl)-3-(2,2,2-trifluoroacetylamino)propanamide', '2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,2,2-trifluoroacetamido)propanamide', 'FLURIDIL [INCI]', 'Topilutamide (BP766)', 'TOPILUTAMIDE [WHO-DD]', 'SCHEMBL2950382', 'CHEMBL2107790', 'DTXSID30870298', 'AKOS040740438', 'CS-6603', 'HY-19470', 'MS-26882', 'NS00134147', 'G15918', 'PROPANAMIDE, 2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL)-3-((2,2,2-TRIFLUOROACETYL)AMINO)-', 'BP766', 'N-[4-Nitro-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(trifluoroacetylamino)propanamide', 'BP766; Fluridil', 'Topilutamide', 'Topilutamide', '260980-89-0']	403.06029	1.1656699999999998	negative	mcebio	pluskal_mce_1D3_H17_id
JYTUSYBCFIZPBE-AMTLMPIISA-N	JYTUSYBCFIZPBE	O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO	O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	LACTOBIONIC ACID	['LACTOBIONIC ACID', '96-82-2', '4-O-beta-D-Galactopyranosyl-D-gluconic acid', '4-(beta-D-Galactosido)-D-gluconic acid', 'DTXSID3048861', 'CHEBI:55481', '65R938S4DV', 'lactobionate', 'MFCD00078147', '(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid', 'DTXCID6028787', 'C12H22O12', 'UNII-65R938S4DV', 'maltobionic-acid', 'CAS-96-82-2', 'NCGC00016356-01', '(2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanoic acid', 'Prestwick_560', 'EINECS 202-538-3', 'Lactobionic acid, purum', 'Lactobionic acid, 97%', '110638-68-1', 'Prestwick0_000452', 'Prestwick1_000452', 'Prestwick2_000452', 'Prestwick3_000452', 'D-Gluconic acid, 4-O-b-D-galactopyranosyl-', 'D-Gluconic acid, 4-O-.beta.-D-galactopyranosyl-', 'SCHEMBL24870', 'BSPBio_000524', '(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic acid', 'LACTOBIONIC ACID [II]', 'LACTOBIONIC ACID [MI]', 'SPBio_002463', 'BPBio1_000578', 'LACTOBIONIC ACID [INCI]', 'CHEMBL3039602', 'LACTOBIONIC ACID [MART.]', 'JYTUSYBCFIZPBE-AMTLMPIISA-N', 'LACTOBIONIC ACID [USP-RS]', 'LACTOBIONIC ACID [WHO-DD]', 'HMS1569K06', 'HMS2096K06', 'AMY32686', 'HY-N7059', 'Methyl (R)-(-)-2-Chloromandelate', 'Tox21_113353', 's4964', 'AKOS015896798', 'AKOS015924795', 'LACTOBIONIC ACID [EP IMPURITY]', 'Tox21_113353_1', 'CCG-214227', 'CS-W011829', 'LACTOBIONIC ACID [EP MONOGRAPH]', 'Lactobionic acid, cell impermeant agent', 'NCGC00179532-01', 'NCGC00179532-03', '4-O-beta-galactopyranosyl-d-gluconic acid', 'AS-16070', '4-O-ss-D-galactopyranosyl-D-gluconic acid', 'L0005', 'NS00014344', 'D70310', 'Q6138969', 'D0229170-C0EC-40FC-A777-BF34018EED2A', 'Lactobionic acid, European Pharmacopoeia (EP) Reference Standard', '(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexanoic acid', '2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic acid', 'WURCS=2.0/2,2,1/[A2122h][a2112h-1b_1-5]/1-2/a4-b1', 'LACTOBIONIC ACID', 'Lactobionic acid', '96-82-2']	358.111126	-5.668899999999993	negative	mcebio	pluskal_mce_1D3_H17_id
YNWVFADWVLCOPU-MDWZMJQESA-N	YNWVFADWVLCOPU	CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1	CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1	Uniconazole	['Uniconazole', '83657-22-1', '(E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol', 'Uniconazole [ISO]', '76714-83-5', 'XE 1019D', 'S 3307D', 'BRN 0662790', 'R4ATA06H50', 'CHEBI:86428', '(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol', '(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol', '1H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (betaE)-', 'Fenpentezol', 'Sumagit', 'XE-1019D Technical', 'EPA Pesticide Chemical Code 128976', 'UNII-R4ATA06H50', 'Sumagic', 'M 13144', 'SCHEMBL19804', 'UNICONAZOLE, (RS)-', '5-26-01-00166 (Beilstein Handbook Reference)', 'CHEMBL138177', 'Uniconazole, analytical standard', 'DTXSID7032505', 'UNICONAZOLE, (+/-)-', '1H-1,2,4-TRIAZOLE-1-ETHANOL, .BETA.-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-(1,1-DIMETHYLETHYL)-, (.BETA.E)-', 'HY-B0873', 'MFCD01678674', 's3660', 'AKOS016014864', 'CCG-267390', 'XE 1019', 'NCGC00164467-01', 'Uniconazole 10 microg/mL in Cyclohexane', '1H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (E)-(+-)-', 'AS-15188', 'DB-235272', 'Uniconazole 1000 microg/mL in Acetonitrile', 'CS-0012892', 'NS00000660', 'Uniconazole, PESTANAL(R), analytical standard', 'Q27159154', '(+)-(E)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-1-penten-3 -ol', '(+)-(E)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-1-penten-3-ol', '(-)-(E)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-1-penten-3-ol', '(E)-(RS)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol', '(E)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4- dimethyl-1-penten-3-ol', '(E)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-1-penten-3-ol', '(E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ol', '(E)-(+-)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol', '1H-1,2,4-TRIAZOLE-1-ETHANOL, .BETA.-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-(1,1-DIMETHYLETHYL)-', '1H-1,2,4-Triazole-1-ethanol, .beta.-((4-chlorophenyl)methylene)-.alpha.-(1,1-dimethylethyl)-,(E)-(.+/-.)-', 'Uniconazole', 'Uniconazole', '83657-22-1']	291.11384	3.281890000000001	both	mcebio	pluskal_mce_1D3_H17_id
LOBCDGHHHHGHFA-UHFFFAOYSA-N	LOBCDGHHHHGHFA	CCOC(=O)C1=C(C)NC(S)=NC1c1cc(O)ccc1	CCOC(=O)C1=C(C)NC(S)=NC1c1cc(O)ccc1	329689-23-8	['329689-23-8', 'Monastrol', '254753-54-3', 'DL-Monastrol', 'ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE', '(+/-)-Monastrol', '4-(3-Hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4H-pyrimidin-5-carboxylic Acid Ethyl Ester', '( inverted exclamation markA)-Monastrol', 'ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate', 'CHEBI:75382', 'ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate', 'C18H23NO3S', 'SR-01000357662', '()-Monastrol', 'Probes1_000001', 'Probes1_000042', 'Probes1_000312', 'Probes2_000257', 'Probes2_000376', 'Lopac0_000821', 'Oprea1_487786', 'BSPBio_001273', 'CBDivE_015834', 'KBioGR_000613', 'KBioSS_000613', 'MLS006011746', 'F3284-6466', 'SCHEMBL3168349', 'BCBcMAP01_000162', 'KBio2_000613', 'KBio2_003181', 'KBio2_005749', 'KBio3_001085', 'KBio3_001086', 'DTXSID10388124', 'CHEBI:143544', 'BDBM175356', 'Bio1_000459', 'Bio1_000948', 'Bio1_001437', 'Bio2_000467', 'Bio2_000947', 'DTXSID501317756', 'HMS1362O15', 'HMS1792O15', 'HMS1990O15', 'HMS3267N03', 'HMS3403O15', 'HMS3412E20', 'HMS3676E20', 'BCP06757', 'BCP19385', 'EX-A1988', 'EX-A4169', 'GR-322', 'HB2551', 'MFCD06762956', 'NSC716782', 's8439', 'STK386781', 'ZINC00297106', 'Monastrol, >=98% (HPLC), solid', 'AKOS000295413', 'AKOS002264887', 'AKOS016068396', 'AKOS016315550', 'CCG-267397', 'CS-6183', 'HY-101071A', 'NSC-716782', 'IDI1_002222', 'SMP1_000197', 'UPCMLD0ENAT5762435:001', 'NCGC00025103-01', 'NCGC00025103-02', 'NCGC00025103-03', 'NCGC00025103-04', 'AC-33010', 'AS-74678', 'NCI60_040353', 'SMR004703468', 'DB-048305', 'FT-0628969', 'FT-0631206', 'D84039', 'M 8515', 'EN300-1266062', 'A902103', 'J-016007', 'Q6898425', 'SR-01000357662-1', 'SR-01000357662-2', 'BRD-A78377521-001-02-2', 'BRD-A78377521-001-03-0', 'Z57061994', '5-[[4-[(1-Methylcyclohexyl)methoxy] phenyl]methyl]-2,4-thiazolidinedione', 'ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate', 'ethyl 6-(3-hydroxyphenyl)-2-mercapto-4-methyl-1,6-dihydropyrimidine-5-carboxylate', 'Ethyl 6-(3-hydroxyphenyl)-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate', 'ethyl 6-methyl-4-(3-hydroxyphenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate', 'rac-ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate', '1,2,3,4-Tetrahydro-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-5-pyrimidinecarboxylic acid, ethyl ester', '5-Pyrimidinecarboxylic acid,1,2,3,4-tetrahydro-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-, ethyl ester', '6-Methyl-4-(3-hydroxyphenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl ester', 'Ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (11)', '(±)-Monastrol', '329689-23-8', 'Monastrol', '329689-23-8']	292.088163	1.64228	negative	mcebio	pluskal_mce_1D3_H17_id
UAWXGRJVZSAUSZ-UHFFFAOYSA-N	UAWXGRJVZSAUSZ	CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1	CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1	Licofelone	['Licofelone', '156897-06-2', 'ML-3000', 'Licofelone [INN]', 'ML 3000', '2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid', 'P5T6BYS22Y', '(6-(4-Chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl)acetic acid', '[6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1H-PYRROLIZIN-5-YL]ACETIC ACID', 'CHEMBL300982', '2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1h-pyrrolizin-5-yl)acetic acid', 'LCF', '1H-Pyrrolizine-5-acetic acid, 6-(4-chlorophenyl)-2,3-dihydro-2,2-dimethyl-7-phenyl-', '2-[6-(4-Chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid', 'UNII-P5T6BYS22Y', 'BRN 6823674', '6-(4-Chlorophenyl)-2,3-dihydro-2,2-dimethyl-7-phenyl-1H-pyrrolizine-5-acetic acid', '2,2-Dimethyl-6-(4-chlorophenyl-7-phenyl-2,3-dihydro-1H-pyrrolizine-5-yl)acetic acid', '2,3-Dihydro-6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-1H-pyrrolizine-5-acetic acid', 'LICOFELONE [MI]', 'LICOFELONE [MART.]', 'MLS006011224', 'SCHEMBL237833', 'DTXSID40166154', 'UAWXGRJVZSAUSZ-UHFFFAOYSA-N', 'HMS3655D21', 'BCP06598', 'HY-B1452', 'BDBM50038649', 'ML3000', 's2121', 'AKOS027250758', 'DB04725', 'SB19520', '(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizine-5-yl)-acetic acid', '1H-Pyrrolizine-5-acetic acid, 2,3-dihydro-6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-', 'NCGC00250374-01', 'NCGC00250374-02', 'AC-33111', 'AS-73938', 'SMR004702985', 'CS-0013159', 'NS00069236', 'SW219543-1', 'AB01566204_02', 'A809783', 'J-009352', 'Q3832015', '[2-(4-Chloro-phenyl)-6,6-dimethyl-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]-acetic acid', '6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-ylacetic acid', 'FT-0670787', 'Licofelone', 'Licofelone', '156897-06-2']	379.133907	4.815440000000004	missing	mcebio	pluskal_mce_1D3_H17_id
CVAVMIODJQHEEH-UHFFFAOYSA-O	CVAVMIODJQHEEH	CCN(CC)c1cc2c(cc1)c(-c1ccccc1C(=O)O)c1ccc(=[N+](CC)CC)cc-1o2	CCN(CC)c1cc2c(cc1)c(-c1ccccc1C(=O)O)c1ccc(=[N+](CC)CC)cc-1o2	Rhodamine B cation	['Rhodamine B cation', 'Rhodamine B(1+)', 'Rhodamine 610', 'Rhodamine', 'Rhodamine B monocation', '64381-98-2', 'D and C Red 19', 'Basazol Red 71P', '[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium', '14899-08-2', 'Cerise Toner X 1127', 'CHEBI:52896', '9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium', 'N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium', 'Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-', '1326-03-0', 'NSC41837', 'Rhodamine B ion(1+)', 'Rhodamine B ion', 'Pilot 578', 'Ethanaminium, N-(9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethyl-', 'SCHEMBL3903552', 'CHEMBL1185708', 'DTXSID2047981', 'SCHEMBL12960386', 'CVAVMIODJQHEEH-UHFFFAOYSA-', 'CVAVMIODJQHEEH-UHFFFAOYSA-O', '81-88-9 (CHLORIDE)', 'STK870179', 'AKOS001703914', '9-(2-Carboxyphenyl)-3,6-bis(diethylamino)-Xanthylium', 'Q27123676', '9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+), 9CI', '[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium', '9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium', '[9-(2-carboxyphenyl)-6-diethylaminoxanthen-3-ylidene]-diethylazanium chloride', 'InChI=1/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1', 'N-[9-(2-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium(1+), 9CI', 'Basic Rose Red', 'Eriosin Rhodamine B', 'Food Red 15', 'Rhodamine Lake Red B', 'Calcozine Rhodamine BXP', 'Rhodamine C', '9-(2-Carboxylatophenyl)-3,6-bis(diethylamino)xanthylium', '3,6-Bis(diethylamino)-9-(2-carboxylatophenyl)-9H-xanthene-9-ylium', '3,6-Bis(diethylamino)-9-(2-carboxyphenyl)-9H-xanthene-9-ylium', '2-(3-Diethyliminio-6-diethylamino-3H-xanthen-9-yl)benzoic acid anion', 'N~1~-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-yliden]-N~1~-ethyl-1-ethanaminium', '81-88-9', 'Rhodamine B', 'Basic Violet 10', 'Brilliant Pink B', 'Tetraethylrhodamine', 'Rhodamine O', 'Calcozine Red BX', 'Symulex Magenta F', 'Rheonine B', 'Rhodamine FB', 'Rhodamine B chloride', 'Rhodamine S', 'Geranium lake N', 'Rhodamine BA', 'Rhodamine BF', 'Rhodamine BL', 'Rhodamine BN', 'Rhodamine BS', 'Rhodamine BX', 'Rhodamine BXL', 'Rhodamine BXP', 'Edicol Suppa Rose BS', 'Acid Brilliant Pink B', 'Symulex Pink F', 'ADC Rhodamine B', 'Rhodamine FB CL', 'Ikada Rhodamine B', 'Rhodamine B Extra', 'Iragen Red L-U', 'Aizen Rhodamine BH', 'Akiriku Rhodamine B', 'Takaoka Rhodamine B', 'Mitsui Rhodamine BX', 'Rhodamine BA Export', 'Aizen Rhodamine BHC', 'Basonyl Red 545', 'C.I. Basic Violet 10', 'Diabasic Rhodamine B', 'Elcozine Rhodamine B', 'D and C Red No. 19', 'Edicol Supra Rose B', 'Rhodamine B Extra S', 'C.I. 45170', 'Rhodamine, Blue shade', 'Edicol Supra Rose BS', 'CI Food Red 15', 'Rhodamine, tetraethyl-', 'Cerise Toner X1127', 'C.I. Food Red 15', 'Cogilor Red 321.10', 'Hexacol Rhodamine B Extra', 'D&C Red 19', 'Red No. 213', 'Violet zasadita 10', 'Rhodamine B 20-7470', 'Rhodamine B Extra M 310', 'FD and C Red No. 19', 'Symulex Rhodamine B Toner F', 'Rhodamine B500 hydrochloride', '9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium chloride', '11411 Red', 'Sicilian Cerise Toner A-7127', 'C.I. No. 45170', 'Cosmetic Brilliant Pink Bluish D conc', 'CI 45170', 'Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride', 'MFCD00011931', 'K7G5SCF8IL', 'Tetraethyldiamino-o-carboxyphenyl xanthenyl chloride', 'DTXSID6042369', 'CHEBI:52334', '9-O-Carboxyphenyl-6-diethylamino-3-ethylimino-3-isoxanthene, 3-ethochloride', 'NSC-10475', 'RhodamineB', 'Basic Violet 10;Brilliant Pink B;Rhodamine O;Tetraethylrhodamine', '[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride', 'Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride (1:1)', '(9-(o-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene) diethylammonium chloride', 'Ethanaminium, N-(9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethyl-, chloride', 'Rhodamine B500', 'Basonyl Red 540', 'Basonyl Red 545FL', 'CI Basic Violet 10', 'Rhodamine S [Russian]', 'D&C red no.19', 'FD&C Red No. 19', 'D&C Red No. 19', 'N-(9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethylethanaminium chloride', 'N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride', 'D & C Red No.19', 'Ethanaminium, N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethyl-, chloride', 'Violet zasadita 10 [Czech]', 'CCRIS 3985', 'HSDB 5244', 'Rhodamine B (C.I. 45170)', 'EINECS 201-383-9', 'UNII-K7G5SCF8IL', 'NSC 10475', 'Rhodamine?B', 'Rodamina B', '[9-(o-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene] diethylammonium chloride', 'Rhodamine B 500', 'Calcozine Rhodamine BL', 'Calcozine Rhodamine BX', 'RHODAMINE B [MI]', 'RHODAMINE B [HSDB]', 'RHODAMINE B [IARC]', 'Ethanaminium, N-(9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethyl-,chloride', 'SCHEMBL16280', 'AKA213 [INCI]', 'D & C Red No. 19', 'AKA213', 'CHEMBL428971', 'DTXCID4022369', 'ROSE B W 3005', 'AKA-213', 'AMY3544', 'BASIC VIOLET 10 [INCI]', 'HY-Y0016', 'NSC10475', 'Tox21_301450', 'NSC-41837', 'AKOS000283060', 'D&C RED NO. 19 (DELISTED)', 'CCG-269534', 'CS-7637', 'FD&C RED NO. 19 (DELISTED)', 'Ammonium, (9-(o-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)diethyl-, chloride', 'CAS-81-88-9', 'N-(9-(2-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-e- thylethanaminium chloride', 'NCGC00255803-01', 'AS-17153', 'C.I. 749', 'Ethanaminium, N-(9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-e- thyl-, chloride', 'SY010955', 'D&C RED NO. 19 (DELISTED) [II]', 'Diethyl-m-aminophenolphthalein hydrochloride', 'FD&C RED NO. 19 (DELISTED) [II]', 'FT-0622587', 'R0014', 'R0040', 'C19517', 'D88566', 'Q429022', '9-(2-carboxyphenyl)-3,6-bis(diethylamino) xanthylium chloride', '9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthenium chloride', '9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthyliumchloride', 'WLN: T C666 BO EYJ EUK2&2 IR BVQ& MN2&2 &Q &G', '[9-(o-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene] Diethyl-ammonium Chloride', 'Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride (1:1), dimer', '14728-79-1', 'Basic Violet 10; Brilliant Pink B; Rhodamine O; Tetraethylrhodamine', 'Rhodamine B cation', 'Rhodamine B', '81-88-9']	443.232919	4.8371100000000045	positive	mcebio	pluskal_mce_1D3_H18_id
FOSYZKSOJUQLTD-NHPMXQBPSA-N	FOSYZKSOJUQLTD	CC1=CC2C(=O)C3(C=C(C)C(O)C3(O)C1O)C(C)CC1C2C1(C)C	CC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C	20-Deoxyingenol	['20-Deoxyingenol', '54706-99-9', '(1S,4S,5S,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one', 'trihydroxy(pentamethyl)[?]one', 'CHEMBL4285863', 'SCHEMBL15589561', 'HY-N0866', 'MFCD30207875', 'CCG-267835', 'CS-3913', 'MS-25011', 'PD011932', 'NS00093861', 'S9008', '(1S,4S,5S,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.0(1),?.0(1)?,(1)(2)]pentadeca-2,7-dien-15-one', '20-Deoxyingenol', '20-Deoxyingenol', '54706-99-9']	332.198759	1.8428	negative	mcebio	pluskal_mce_1D3_H18_id
JEGUERWMMMQFJV-UHFFFAOYSA-N	JEGUERWMMMQFJV	Cc1c2ccccc2c2oc(N)nc2c1	Cc1c2ccccc2c2oc(N)nc2c1	SKA-121	['SKA-121', '1820708-73-3', '5-Methylnaphtho[2,1-d]oxazol-2-amin', '5-methylnaphtho[2,1-d]oxazol-2-amine', '5-methylbenzo[g][1,3]benzoxazol-2-amine', '5-methylnaphtho[2,1-d][1,3]oxazol-2-amine', 'SKA121', 'SKA 121', 'GTPL8492', 'SCHEMBL17205186', 'EX-A3057', 'VXC70873', 'AKOS030257625', 'CS-7918', 'MS-23073', 'HY-107414', 'G16242', 'Q27088805', '5-Methylnaphth[2,1-d]oxazol-2-amine', 'SKA-121', 'SKA-121', '1820708-73-3']	198.079313	1.57946	positive	mcebio	pluskal_mce_1D3_H18_id
ZCLTTXIIPQGUKN-UHFFFAOYSA-N	ZCLTTXIIPQGUKN	CC(C)(C)OC(=O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)C(Cc2ccccc2)C1	CC(C)(C)OC(=O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)C(Cc2ccccc2)C1	2098969-71-0	['2098969-71-0', 'SCHEMBL18935802', 'ZCLTTXIIPQGUKN-UHFFFAOYSA-N', 'AKOS040733002', 'HY-117771A', 'MS-29828', 'CS-0084213', 'G16521', 'tert-butyl 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylate', 'DO34 analog', '2098969-71-0', 'DO34 analog', '2098969-71-0']	531.209339	4.078660000000004	positive	mcebio	pluskal_mce_1D3_H18_id
KZNQNBZMBZJQJO-YFKPBYRVSA-N	KZNQNBZMBZJQJO	NCC(=O)N1CCCC1C(=O)O	NCC(=O)N1CCC[C@H]1C(=O)O	Glycyl-L-proline	['Glycyl-L-proline', '704-15-4', 'H-Gly-Pro-OH', 'gly-pro', 'N-glycylproline', 'N-Glycyl-L-proline', 'Glycylproline', 'L-Proline, glycyl-', '(S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid', 'Glycyl-proline', 'Proline, 1-glycyl-, L-', 'Glycyl proline', 'L-Proline, 1-glycyl-', '(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid', '1-(Aminoacetyl)proline', 'BJZ69WB3VD', 'CHEMBL80548', 'CHEBI:70744', 'Gly-L-Pro', 'UNII-BJZ69WB3VD', 'MFCD00020840', 'NSC-97929', 'EINECS 211-880-2', 'NSC 97929', '1-glycyl-L-Proline', 'GP-OH', '1-(2-Amino-acetyl)-pyrrolidine-2-carboxylic acid', '1-GLYCYLPROLINE, L-', 'SCHEMBL155067', 'DTXSID701016976', 'BDBM50169189', 's6133', 'AKOS010366353', 'AKOS015855091', 'CS-W017603', 'HY-W016887', 'BP-31103', 'DS-16203', 'G0137', 'NS00080078', '(2S)-1-(aminoacetyl)pyrrolidine-2-carboxylic acid', 'J-521416', 'Q27139057', '(S)-1-(2-Amino-acetyl)-pyrrolidine-2-carboxylic acid', '2F533D4C-20F0-4B6A-891A-3E2D5D51562C', 'Gly-L-Pro-OH', 'Glycyl-L-proline', 'H-Gly-Pro-OH', '704-15-4']	172.084792	-0.9792999999999998	both	mcebio	pluskal_mce_1D3_H18_id
IIDSDBBDZNDWCN-BJKOFHAPSA-N	IIDSDBBDZNDWCN	CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1	CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1	195513-96-3	['195513-96-3', 'SLF', 'SLF    Exclusive', '[(1R)-1-(3-aminophenyl)-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate', 'CHEMBL2059026', 'Synthetic Ligand of FKBP', 'SCHEMBL16683566', 'HMS3650M15', 'BDBM50388311', 'AKOS040740911', 'MS-29717', 'HY-114872', 'CS-0064537', 'G13804', 'SR-01000946810', 'SR-01000946810-1', '(R)-1-(3-Aminophenyl)-3-(3,4-dimethoxyphenyl)propyl (S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate', '(R)-1-(3-Aminophenyl)-3-(3,4-dimethoxyphenyl)propyl(S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate', '195513-96-3', 'SLF', '195513-96-3']	524.288637	3.4746500000000013	both	mcebio	pluskal_mce_1D3_H18_id
GPRBEKHLDVQUJE-UHFFFAOYSA-N	GPRBEKHLDVQUJE	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1	cefotaxime	['cefotaxime', '63527-52-6', 'Cefotaxime (sodium salt)', 'Cefotaxim (sodium salt); HR-756 (sodium salt)', 'SCHEMBL1583477', 'CHEMBL4595304', 'DTXSID80860785', 'Q27166288', '3-(acetyloxymethyl)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-[(Acetyloxy)methyl]-7-[2-(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'FT-0623531', '64485-93-4', 'cefotaxime', 'Cefotaxime (sodium salt)', '64485-93-4']	455.05694	-1.057819999999998	both	mcebio	pluskal_mce_1D3_H18_id
HJQILFPVRNHTIG-UHFFFAOYSA-N	HJQILFPVRNHTIG	Cc1cc(Oc2c[nH]c(=O)nc2)ccc1	Cc1cc(Oc2c[nH]c(=O)nc2)ccc1	TOLIMIDONE	['TOLIMIDONE', '41964-07-2', 'MLR-1023', 'CP-26154', '5-(m-tolyloxy)pyrimidin-2(1H)-one', '5-(3-methylphenoxy)-2(1h)-pyrimidinone', '5-(3-methylphenoxy)-1H-pyrimidin-2-one', '2(1H)-Pyrimidinone, 5-(3-methylphenoxy)-', 'CP-26,154', 'MLR-1003', 'MU3JD8E9IS', 'NSC-314335', 'Tolimidone (USAN)', 'CP 26154', 'TOLIMIDONE [USAN]', 'MLR 1023', 'Tolimidone [USAN:INN]', 'UNII-MU3JD8E9IS', 'TOLIMIDONE [INN]', 'CHEMBL8030', 'Tolimidone (MLR-1023)', 'TOLIMIDONE [WHO-DD]', 'MLS006012600', 'SCHEMBL637505', 'GTPL9433', 'SCHEMBL21168610', 'DTXSID50194786', 'HMS3749I15', '5-(3-methylphenoxy)pyrimidin-2-ol', 'BCP06813', 'EX-A1338', 'BDBM50545405', 'MFCD00866900', 'NSC314335', 's8321', '5-(m-Tolyloxy)-2(1H)-pyrimidinone', 'AKOS000282153', 'CCG-266597', 'CS-7936', 'NSC 314335', 'SB17288', 'NCGC00370768-01', 'NCGC00370768-04', 'AC-37077', 'AS-16416', 'HY-59047', 'SMR004704144', '5-(3-Methylphenoxy)- 2(1H)-pyrimidinone', 'MLR-1023, >=98% (HPLC)', 'NS00125071', 'D06182', 'EN300-1599855', 'A899682', 'Q7814266', 'CP 26154; NSC 314335; 5-(3-Methylphenoxy)-2(1H)-pyrimidinone;MLR 1023', 'TOLIMIDONE', 'Tolimidone', '41964-07-2']	202.074228	1.7909799999999998	positive	mcebio	pluskal_mce_1D3_H18_id
VWFRSNKRTNUMET-UHFFFAOYSA-O	VWFRSNKRTNUMET	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)cc(C(=O)ON3C(=O)CCC3=O)cc1)c1ccc(=[N+](C)C)cc-1o2	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)cc(C(=O)ON3C(=O)CCC3=O)cc1)c1ccc(=[N+](C)C)cc-1o2	SCHEMBL12418852	['SCHEMBL12418852', 'C29H26N3O7', '9-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-3,6-bis(dimethylamino)-10??-xanthen-10-ylium', '4-[3,6-Bis(dimethylamino)xanthylium-9-yl]isophthalic acid 1-succinimidyl ester', '9-[4-[(2,5-Dioxopyrrolidine-1-yl)oxycarbonyl]-2-carboxyphenyl]-3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene', '150810-68-7', '5-TAMRA-SE', '5-Carboxytetramethylrhodamine succinimidyl ester', '5-TAMRA SE', '5-Carboxy-tetramethylrhodamine N-succinimidyl ester', '2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate', 'C29H25N3O7', '5-Carboxytetramethylrhodamine N-succinimidyl ester', '2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)-5-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)benzoate', '2-[6-(DIMETHYLAMINO)-3-(DIMETHYLIMINIO)-3H-XANTHEN-9-YL]-5-[[(2,5-DIOXOPYRROLIDIN-1-YL)OXY]CARBONYL]BENZOATE', '2-[6-(Dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}benzoate', '5-TAMRA-NHS ester', '2-(3,6-bis(dimethylamino)xanthylium-9-yl)-5-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)benzoate', '4-Carboxytetramethylrhodamine N-succinimidyl ester', 'Xanthylium, 9-[2-carboxy-4-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)-, inner salt', 'TAMRA NHS ester, 5-isomer', '5-TAMRA N-succinimidyl ester', 'DTXSID10376329', '6-CARBOXYTETRAMETHYLRHODAMINEN-HYDROXYSUCCINIMIDEESTER', 'HY-D0048', 'MFCD07366710', 'AKOS027470183', 'AM84468', 'CS-3860', 'AS-47634', 'BP-25603', 'FT-0620196', 'T2808', 'F14729', '5-Carboxytetramethylrhodamine, succinimidyl ester', 'A897946', 'J-100077', 'B0001-331300', '5-Carboxytetramethylrhodamine succinimidyl ester;5-TAMRA, SE', '5-Carboxytetramethylrhodamine succinimidyl ester5-TAMRA-NHS ester', '5-Carboxy-tetramethylrhodamine N-succinimidyl ester, BioReagent, suitable for fluorescence', '2-(3,6-Bis(dimethylamino)xanthylium-9-yl)-5-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)benzoate;5-TAMRA-SE', '2-(3,6-bis(dimethylamino)xanthylium-9-yl)-5-((2,5-dioxopyrrolidin-1-yloxy)carbonyl)benzoate', '5-TAMRA-NHS ester; 5-Carboxytetramethylrhodamine succinimidyl ester', 'SCHEMBL12418852', '5-TAMRA-SE', '150810-68-7']	528.176527	2.4428	positive	mcebio	pluskal_mce_1D3_H18_id
QGHREAKMXXNCOA-UHFFFAOYSA-N	QGHREAKMXXNCOA	COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC	COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC	23564-05-8	"['23564-05-8', 'Thiophanate-Methyl', 'THIOPHANATE METHYL', 'Thiophanate M', 'Methylthiofanate', 'Methylthiophanate', 'Mildothane', 'Methyl topsin', 'Methyl thiophanate', 'Caligran', 'Neotopsin', 'Metoben', 'Fungo', 'Cercobin methyl', 'Topsin Methyl', 'Topsin M', 'Cycosin', 'Thiopan', 'Easout', 'Enovit methyl', 'Enovit Super', 'Cercobin M', 'Enovit M', 'Sipcaplant', 'Sipcasan', 'Sipcavit', 'Trevin', 'Ditek', 'Rilon', 'Topsin NF-44', 'Topsin wp methyl', 'Pelt 14', 'Fungo 50', 'NF 44', 'o-Bis(3-methoxycarbonyl-2-thioureido)benzene', 'Tiofanate metile', '1,2-Bis(methoxycarbonylthioureido)benzene', 'methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate', 'Topsin turf and ornamentals', 'BAS 32500F', ""Dimethyl 4,4'-o-phenylenebis(3-thioallophanate)"", 'TD 1771', 'PEI 190', 'F 6385', '1,2-Di-(3-methoxycarbonyl-2-thioureido)benzene', '1,2-Bis(3-(methoxycarbonyl)-2-thioureido)benzene', 'DIMETHYL 4,4-o-PHENYLENE-BIS (3-THIOPHANATE)', 'Pelt 44', 'DTXSID1024338', 'CHEBI:35014', 'K4N81R84L8', '1,2-Bis[3-(methoxycarbonyl)-2-thioureido]benzene', 'Carbamic acid, (1,2-phenylenebis(iminocarbonothioyl))bis-, dimethyl ester', 'dimethyl (1,2-phenylenedicarbamothioyl)biscarbamate', 'NSC-170811', ""Allophanic acid, 4,4'-o-phenylenebis(3-thio-, dimethyl ester"", 'Topsin-M', 'Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, dimethyl ester', 'DTXCID104338', 'Topsin NF 44', 'Dimethyl (1,2-phenylenebis(iminocarbonothioyl))biscarbamate', 'dimethyl [1,2-phenylenebis(iminocarbonothioyl)]biscarbamate', 'Caswell No. 375A', ""Allophanic acid, 4,4'-o-phenylenebis[3-thio-, dimethyl ester"", 'Enovit-methyl', 'Tiofanate metile [Italian]', 'PELT-44', 'NSC 170811', 'CAS-23564-05-8', 'CCRIS 6101', 'HSDB 6937', 'EINECS 245-740-7', 'Thiophanate-methyl [ANSI:BSI:ISO]', 'Thiophanate-methyl [ISO]', 'RCRA waste no. U409', 'EPA Pesticide Chemical Code 102001', 'BRN 0937942', 'Frumidor', 'UNII-K4N81R84L8', 'AI3-27905', 'Methyl thiophamate', 'Labilite (Salt/Mix)', 'CERCOBIN-M', 'SPOT KLEEN', 'Spectrum_001761', 'SpecPlus_000748', 'Dimethyl ((1,2-phenylene)bis-(iminocarbonothioyl))bis(carbamate)', 'Spectrum2_000646', 'Spectrum3_001211', 'Spectrum4_000096', 'Spectrum5_001330', 'Thiophanate, methyl ester', 'SCHEMBL41622', 'BSPBio_002622', 'KBioGR_000392', 'KBioSS_002242', 'MLS002207244', 'BIDD:ER0424', 'DivK1c_006844', 'SPECTRUM1503974', 'SPBio_000651', 'CHEMBL487187', 'SCHEMBL22261863', 'KBio1_001788', 'KBio2_002241', 'KBio2_004809', 'KBio2_007377', 'KBio3_002122', 'THIOPHANATE-METHYL [HSDB]', 'NF-44', 'AMY22462', 'Dimethyl ((1,2-phenylene)bis(iminocarbonothioyl))bis(carbamate)', 'HY-B0842', 'Tox21_201679', 'Tox21_300830', 'CCG-39648', 'MFCD00055294', 'NSC170811', 'STK366090', 'AKOS005443059', 'Carbamic acid, (1,2-phenylenebis(iminocarbonothioyl)bis-, dimethyl ester', 'NCGC00091407-01', 'NCGC00091407-02', 'NCGC00091407-03', 'NCGC00091407-04', 'NCGC00091407-05', 'NCGC00091407-06', 'NCGC00091407-07', 'NCGC00091407-08', 'NCGC00254734-01', 'NCGC00259228-01', 'AC-12584', 'AS-14875', 'SMR000778087', 'DB-046179', 'CS-0012854', 'FT-0630502', 'T3986', 'Bis[(3-methoxycarbonyl)-2-thioureido]benzene', 'E78643', 'AB00052398_04', 'A816770', ""Dimethyl 4,4'-o-phenylene-bis[3-thioallophanate]"", 'Q126625', ""dimethyl 4,4'-(o-phenylene)bis(3-thioallophanate)"", 'W-110573', 'BRD-K90168339-001-02-9', 'BRD-K90168339-001-04-5', 'dimethyl (benzene-1,2-diyldicarbamothioyl)biscarbamate', 'Thiophanate-methyl, PESTANAL(R), analytical standard', ""Allophanic acid,4'-o-phenylenebis[3-thio-, dimethyl ester"", ""Allophanic acid, 4,4'-o-phenylenebis*3-thio-, dimethyl ester"", ""dimethyl N,N'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamate"", ""dimethyl N,N'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamate]"", 'Carbamic acid,2-phenylenebis(iminocarbonothioyl)]bis-, dimethyl ester', ""CARBAMIC ACID, N,N'-(1,2-PHENYLENEBIS(IMINOCARBONOTHIOYL))BIS-, C,C'-DIMETHYL ESTER"", 'Methyl [2-(([(methoxycarbonyl)amino]carbothioyl)amino)anilino]carbothioylcarbamate #', 'N-[[2-[[(methoxycarbonylamino)-sulfanylidenemethyl]amino]anilino]-sulfanylidenemethyl]carbamic acid methyl ester', '23564-05-8', 'Thiophanate-Methyl', '23564-05-8']"	342.045647	1.85358	both	mcebio	pluskal_mce_1D3_H18_id
BGBNULCRKBVAKL-UHFFFAOYSA-N	BGBNULCRKBVAKL	COCC1(CO)C(=O)C2CCN1CC2	COCC1(CO)C(=O)C2CCN1CC2	APR-246	['APR-246', '5291-32-7', 'PRIMA-1MET', 'Eprenetapopt', '2-(Hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one', '2-(Hydroxymethyl)-2-(methoxymethyl)quinuclidin-3-one', 'APR 246', 'Eprenetapopt [USAN]', 'Z41TGB4080', '3-Quinuclidinone, 2-(hydroxymethyl)-2-(methoxymethyl)-', '1-Azabicyclo(2.2.2)octan-3-one, 2-(hydroxymethyl)-2-(methoxymethyl)-', 'Prima 1MET', 'UNII-Z41TGB4080', 'EPRENETAPOPT [INN]', 'MLS006010767', 'EPRENETAPOPT [WHO-DD]', 'APR246', 'SCHEMBL2228161', 'CHEMBL3186011', 'SCHEMBL21636035', 'APR-246 (PRIMA-1MET)', 'DTXSID401164013', 'PRIMA-1MET(APR-246)?', 'BCP20294', 'EX-A2772', 'MFCD16294187', 'MFCD20620963', 'NSC791496', 's7724', 'WHO 11387', 'AKOS024457764', 'CCG-266578', 'CS-7614', 'DB11684', 'NSC-791496', 'SB19737', 'NCGC00346881-01', 'AC-32964', 'AS-72033', 'BA176962', 'HY-19980', 'SMR004701457', 'SY260573', 'A901731', 'Q27294965', '2-hydroxymethyl-2-methoxymethyl-1-azabicyclo[2.2.2]octan-3-one', 'PRIMA-1MET(APR-246)', 'APR-246', 'PRIMA-1Met', '5291-32-7']	199.120843	-0.3413999999999997	positive	mcebio	pluskal_mce_1D3_H19_id
BVQVLAIMHVDZEL-UHFFFAOYSA-N	BVQVLAIMHVDZEL	CC(=O)C(=O)c1ccccc1	CC(=O)C(=O)c1ccccc1	1-PHENYL-1,2-PROPANEDIONE	['1-PHENYL-1,2-PROPANEDIONE', '1-Phenylpropane-1,2-dione', '579-07-7', 'Acetylbenzoyl', 'Acetyl benzoyl', 'Benzoylacetyl', '1,2-Propanedione, 1-phenyl-', 'Pyruvophenone', 'Methylphenylglyoxal', 'Benzoyl methyl ketone', 'Phenylmethyldiketone', '3-Phenyl-2,3-propanedione', 'Methyl phenyl diketone', 'Methyl phenyl glyoxal', 'Phenyl methyl diketone', '1-Phenyl-propane-1,2-dione', 'FEMA No. 3226', '1-phenyl-1,2-propandione', 'MFCD00008755', 'ZB5XA3GD0I', 'CHEBI:63552', 'NSC-7643', 'CCRIS 6297', 'NSC 7643', 'EINECS 209-435-2', 'UNII-ZB5XA3GD0I', 'AI3-23868', 'phenyl-propane dione', 'alpha-keto-propiophenone', '2-OXOPROPIOPHENONE', 'Phenyl-1,2-Propanedione', '1-PHENYLPROPANEDIONE', '1-phenyl-1,2-dioxopropane', 'SCHEMBL180411', 'CHEMBL192258', 'SCHEMBL8670415', 'DTXSID3060372', 'BDBM22724', 'FEMA 3226', 'NSC7643', '1-Phenyl-1,2-propanedione, 99%', '1-PHENYL-2-OXOPROPAN-1-ONE', 's6009', 'AKOS003382258', 'CS-W019544', 'HY-W018758', '1-Phenyl-1,2-propanedione, 98%, FG', 'AS-11744', 'SY036428', '1-PHENYL-1,2-PROPANEDIONE [FHFI]', 'DB-003204', 'AM20040761', 'NS00022411', 'P0210', 'EN300-98681', 'C17268', 'F11432', 'A831668', 'W-105429', 'Q27132685', 'Z1255485389', 'InChI=1/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H', '1-phenyl-1,2-propane dione', 'FT-0608215', '1-PHENYL-1,2-PROPANEDIONE', '1-Phenylpropane-1,2-dione', '579-07-7']	148.052429	1.40359	positive	mcebio	pluskal_mce_1D3_H19_id
YJCJVMMDTBEITC-UHFFFAOYSA-N	YJCJVMMDTBEITC	O=C(O)CCCCCCCCCO	O=C(O)CCCCCCCCCO	10-Hydroxydecanoic acid	['10-Hydroxydecanoic acid', '1679-53-4', '10-Hydroxydecanoate', '10-hydroxycapric acid', 'Decanoic acid, 10-hydroxy-', '10-HydroxydecanoicAcid', 'NSC 15139', '10-hydroxy capric acid', '10-hydroxy-decanoic acid', 'MFCD00010510', 'NP03XO416B', 'NSC-15139', '27925-00-4', 'UNII-NP03XO416B', 'EINECS 216-848-1', 'TEENACTINE', '10-OH-capric acid', '10-OH-decanoic acid', 'SCHEMBL126592', '10-Hydroxydecanoic Acid 98%', 'CHEMBL4519263', 'CHEBI:17409', 'DTXSID10168428', 'BAA67953', 'BCP21629', 'CS-D1134', 'HY-Y0148', 'NSC15139', 'LMFA01050033', 'NSC159288', 's5370', 'AKOS015856518', 'CCG-266486', 'DS-3877', 'NSC-159288', '10-HYDROXYDECANOIC ACID [INCI]', '10-Hydroxydecanoic acid (NSC 15139)', '10-Hydroxydecanoic acid, technical grade', 'SY018296', 'DB-043725', 'NS00014774', 'C02774', 'EN300-223806', '10-Hydroxydecanoate;Decanoic acid, 10-hydroxy-', 'W-107905', 'Q18343392', 'Z1255434772', '1-Hydroxydecanoicacid', 'FT-0633763', '10-Hydroxydecanoic acid', '10-Hydroxydecanoic acid', '1679-53-4']	188.141244	2.1841000000000004	negative	mcebio	pluskal_mce_1D3_H19_id
IAJOBQBIJHVGMQ-UHFFFAOYSA-N	IAJOBQBIJHVGMQ	CP(=O)(O)CCC(N)C(=O)O	CP(=O)(O)CCC(N)C(=O)O	GLUFOSINATE	['GLUFOSINATE', 'phosphinothricin', '51276-47-2', '2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid', 'DL-Phosphinothricin', 'Glufosinate [ISO]', 'Basta', 'ammonium glufosinate', '3-Amino-3-carboxypropylmethylphosphinic acid', 'Ruthenium104', 'DL-2-Amino-4-(methylphosphino)butanoic acid', '2-Amino-4-(hydroxymethylphosphinyl)butyric acid', 'Butanoic acid, 2-amino-4-(hydroxymethylphosphinyl)-', 'GLUFOSINATE AMMONIUM', 'C8W4FP6BTY', 'Glufosinate (ammonium)', 'HOE 39866', '77182-82-2', '2-Amino-4-(hydroxy-methyl-phosphoryl)butanoic acid', '(S)-Glufosinate', 'Glufosinate-P [ISO]', '(+-)-Phosphinothricin', '2-amino-4-(hydroxy(methyl)phosphoryl)butanoic acid', 'EINECS 257-102-5', 'UNII-C8W4FP6BTY', 'glufosin', '72P470U27C', 'DL-Phosphinotricin', '2-Amino-4-(hydroxymethylphosphinyl)butanoic acid', 'SCHEMBL17697', 'CHEMBL450298', '(+/-)-PHOSPHINOTHRICIN', 'DTXSID0043973', 'SCHEMBL14826101', 'UNII-72P470U27C', 'CHEBI:52136', 'CHEBI:142851', 'HMS3741K13', 'HY-W019870A', 'HOE 35956', 'HOE-35956', 'MFCD00211362', 'PHOSPHINOTHRICIN DL-FORM [MI]', 'AKOS016344180', 'NCGC00160382-01', 'AS-15138', 'CS-0111198', 'NS00005957', 'C05042', 'EN300-7466514', '2-amino-4-[hydroxy(methyl)phosphoryl]butyric acid', 'A913181', 'Q302204', 'Z2737639744', '(2RS)-2-AMINO-4-(HYDROXY(METHYL)PHOSPHINOYL)BUTYRIC ACID', 'BB 0259833', 'GLUFOSINATE', 'Glufosinate (ammonium)', '77182-82-2']	181.050394	-0.3114000000000004	both	mcebio	pluskal_mce_1D3_H19_id
MTZBBNMLMNBNJL-UHFFFAOYSA-N	MTZBBNMLMNBNJL	Cc1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)c(C)ccc1	Cc1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)c(C)ccc1	XIPAMIDE	"['XIPAMIDE', '14293-44-8', '4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide', 'Diurexan', 'Xipamid', 'Aquaphor', 'Diurex (lacer)', 'Aquaphor (diuretic)', 'MJF 10,938', 'BE-1293', 'Be 1293', ""4-Chloro-5-sulfamoyl-2',6'-salicyloxylidide"", 'MJF-10938', 'Benzamide, 5-(aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-', '4S9EY0NUEC', ""2',6'-Salicyloxylidide, 4-chloro-5-sulfamoyl-"", ""4-Chlor-5-sulfamoyl-2',6'-salicyloxylidid"", 'DTXSID5023744', 'Xipamide (USAN)', 'NCGC00182543-01', 'Aquaphoril', 'XIPAMIDE [USAN]', 'Zipix', 'DTXCID503744', 'C15H15ClN2O4S', 'Chronexan', 'Xipamida', 'Xipamidum', 'Xipamidum [INN-Latin]', 'Xipamida [INN-Spanish]', 'Xipamide [USAN:INN:BAN]', 'CAS-14293-44-8', 'EINECS 238-216-4', 'UNII-4S9EY0NUEC', 'MJF 10938', 'BRN 2778357', 'Lumitens', ""4-Chlor-5-sulfamoyl-2',6'-salicyloxylidid [German]"", 'XIPAMIDE [INN]', 'XIPAMIDE [MI]', 'Aquaphor(tm), original formula ointment base', 'XIPAMIDE [MART.]', 'XIPAMIDE [WHO-DD]', 'SCHEMBL43532', 'CHEMBL517199', 'GTPL7900', 'CHEBI:135499', 'MTZBBNMLMNBNJL-UHFFFAOYSA-N', 'BEI-1293', 'Tox21_112975', '5-(Aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxybenzamide', 'AC-911', 'MFCD00865927', 's5076', 'AKOS015889012', 'Tox21_112975_1', 'CCG-268092', 'CS-W023041', 'DB13803', 'DS-1401', 'HY-W042301', 'NCGC00182543-02', 'FT-0659690', 'FT-0675876', 'NS00008537', 'X0079', ""4-Chloro-5-sulfamoyl-2',6'-salicyloxilidide"", '4-Chloro-5-sulfamoyl-2?,6?-salicyloxylidide', 'D06341', 'A807988', 'Q600951', 'Q-201936', '4-Chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulphamoylbenzamide', '4-Chloro-N-(2 pound not6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide', '4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoyl-benzamide;Xipamide', '5-(Aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-benzamide', '5-(Aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxybenzamide #', 'Benzamide,5-(aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-', '4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoyl-benzamide', 'XIPAMIDE', 'Xipamide', '14293-44-8']"	354.044106	1.4469800000000004	negative	mcebio	pluskal_mce_1D3_H19_id
SGNRHEDBLPGDDC-GOSISDBHSA-N	SGNRHEDBLPGDDC	O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCCc2ccccc21	O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21	ML390	['ML390', '2029049-79-2', 'N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]propyl]-4-(trifluoromethoxy)-benzamide', 'CHEMBL3184132', 'N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide', '(R)-N-(3-oxo-3-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)propyl)-4-(trifluoromethoxy)benzamide', 'SCHEMBL24087742', 'SGNRHEDBLPGDDC-GOSISDBHSA-N', 'EX-A5628', 'BDBM50201636', 'ML-390', 's8382', 'AKOS032945050', 'CCG-268717', 'CS-5978', 'BS-15796', 'HY-100688', 'D71158', 'BRD-K65290449-001-01-1', 'Q27463267', 'MLJ', 'N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-{[4-(trifluoromethoxy)phenyl]formamido}propanamide', 'ML390', 'ML390', '2029049-79-2']	406.150427	3.2723600000000017	both	mcebio	pluskal_mce_1D3_H19_id
TXFPEBPIARQUIG-UHFFFAOYSA-N	TXFPEBPIARQUIG	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc(O)cc1	4'-Hydroxyacetophenone	"[""4'-Hydroxyacetophenone"", '99-93-4', '1-(4-Hydroxyphenyl)ethanone', '4-Hydroxyacetophenone', 'P-HYDROXYACETOPHENONE', '4-Acetylphenol', 'Piceol', 'Ethanone, 1-(4-hydroxyphenyl)-', 'p-Hydroxyphenyl methyl ketone', 'p-Acetylphenol', 'para-Hydroxyacetophenone', 'p-Oxyacetophenone', 'Methyl p-hydroxyphenyl ketone', '4-hydroxy acetophenone', ""Acetophenone, 4'-hydroxy-"", 'Phenol, p-acetyl-', '1-(4-Hydroxyphenyl)Ethan-1-One', '(4-Hydroxyphenyl)ethan-1-one', 'Acetophenone, p-hydroxy-', 'USAF KF-15', '4-Acetophenol', 'HYDROXYACETOPHENONE, PARA', '4-Hydroksyacetofenol', ""4'-hydroxy acetophenone"", '1-(4-Hydroxy-phenyl)-ethanone', 'NSC 3698', 'MFCD00002359', 'Paracetamol Impurity E', 'G1L3HT4CMH', '4-Hydroxyphenyl Methyl Ketone', 'CHEMBL201083', 'DTXSID0029133', 'CHEBI:28032', 'NSC-3698', 'c0694', 'AC6', '1-(4-Hydroxyphenyl)ethanone (4-Hydroxyacetophenone)', 'DTXCID209133', 'CAS-99-93-4', 'Methyl-p-hydroxyphenyl ketone', '4-Hydroksyacetofenol [Polish]', 'EINECS 202-802-8', 'UNII-G1L3HT4CMH', 'AI3-12133', '1-(4-Hydroxyphenyl)ethanone; Paracetamol Imp. E (EP); 4-Hydroxyacetophenone; Paracetamol Impurity E', 'p-Hydroxacetophenone', 'parahydroxyacetophenone', ""4'-hyroxyacetophenone"", 'p-hydroxy acetophenone', 'p-hydroxy-acetophenone', 'rho-hydroxyacetophenone', ""4''-hydroxyacetophenone"", 'Acetaminophen Impurity E', ""4\\'-Hydroxypropiophenone"", '(4-hydroxyphenyl)ethanone', 'bmse000593', 'bmse000670', 'bmse010030', 'EC 202-802-8', 'WLN: QR DV1', '4-HAP', 'SCHEMBL40866', 'BIDD:ER0242', '1-(4-hydroxyphenyl) ethanone', '1-(4-hydroxyphenyl)-ethanone', ""4'-Hydroxyacetophenone, 99%"", '278564_ALDRICH', 'AMY921', 'FEMA NO. 4330', '1-(4-hydroxyphenyl)-1-ethanone', 'HYDROXYACETOPHENONE [INCI]', 'NSC3698', '2o48', 'CS-D1120', 'HY-Y0073', 'STR01114', 'Tox21_200228', 'Tox21_303602', '4-HYDROXYACETOPHENONE [FHFI]', 'BDBM50177409', 'LT0047', 'STK397448', 'ZINC00330136', 'AKOS000118915', 'AC-6123', 'NCGC00248570-01', 'NCGC00248570-02', 'NCGC00257375-01', 'NCGC00257782-01', '261172-42-3', 'SY009665', ""4'-Hydroxyacetophenone, analytical standard"", 'DB-269493', 'H0193', 'NS00003966', 'PARACETAMOL IMPURITY E [EP IMPURITY]', 'EN300-17800', '4 inverted exclamation mark -Hydroxyacetophenone', 'AB00443569-03', 'A846106', 'AB-131/40179700', 'Q7190613', 'W-100007', 'Z57040434', 'F0001-2341', '2,5-CYCLOHEXADIEN-1-ONE, 4-(1-HYDROXYETHYLIDENE)-', 'InChI=1/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H', ""4'-Hydroxyacetophenone (Acetaminophen Impurity E), Pharmaceutical Secondary Standards; Certified Reference Material"", 'ACT01160', 'FT-0618684', '4-(1-Hydroxyethylidene)-2,5-cyclohexadiene-1-one', ""4'-Hydroxyacetophenone"", '4-Hydroxyacetophenone', '99-93-4']"	136.052429	1.07768	both	mcebio	pluskal_mce_1D3_H19_id
GOMFFTZBKYVUOE-UHFFFAOYSA-N	GOMFFTZBKYVUOE	Cc1nccc(-c2c(F)cc(CNC(=O)c3cc4c(cc3)c3ccccc3[nH]4)cn2)c1	Cc1nccc(-c2c(F)cc(CNC(=O)c3cc4c(cc3)c3ccccc3[nH]4)cn2)c1	Porcupine-IN-1	"['Porcupine-IN-1', '2036044-77-4', 'VC-4774 free base', 'PORCN-IN-1', 'CHEMBL3972086', ""N-((3-fluoro-2'-methyl-[2,4'-bipyridin]-5-yl)methyl)-9H-carbazole-2-carboxamide"", ""N-({3-fluoro-2'-methyl-[2,4'-bipyridin]-5-yl}methyl)-9H-carbazole-2-carboxamide"", 'BCP30141', 'EX-A1878', 'BDBM50197277', 'AKOS037515589', 'AC-36229', 'BS-16516', 'HY-111472', 'CS-0041562', 'D80514', ""N-((3-Fluoro-2'-methyl[2,4'-bipyridin]-5-yl)methyl)-9H-carbazole-2-carboxamide"", 'N-((3-Fluoro-2a?methyl[2,4a?bipyridin]-5-yl)methyl)-9H-carbazole-2-carboxamide', 'N-[[5-fluoro-6-(2-methylpyridin-4-yl)pyridin-3-yl]methyl]-9H-carbazole-2-carboxamide', 'J3.568.978H', ""N-(3-Fluoro-2'-methyl-2,4'-bipyridine-5-ylmethyl)-9H-carbazole-2-carboxamide"", 'Porcupine-IN-1', 'Porcn-IN-1', '2036044-77-4']"	410.154289	3.7546300000000015	both	mcebio	pluskal_mce_1D3_H19_id
IUNJCFABHJZSKB-UHFFFAOYSA-N	IUNJCFABHJZSKB	O=Cc1c(O)cc(O)cc1	O=Cc1c(O)cc(O)cc1	2,4-DIHYDROXYBENZALDEHYDE	['2,4-DIHYDROXYBENZALDEHYDE', '95-01-2', 'beta-Resorcylaldehyde', '4-Hydroxysalicylaldehyde', 'Benzaldehyde, 2,4-dihydroxy-', '4-Formylresorcinol', 'beta-Resorcaldehyde', 'beta-Resorcinaldehyde', 'beta-Resorcylic aldehyde', '2,4-Dihydroxybenzenecarbonal', 'Salicylaldehyde, 4-hydroxy-', '4-Hydroxysalicyladehyde', '.beta.-Resorcylaldehyde', '2,4-Dihydroxybenzaldehyd', 'NSC 8690', 'MFCD00011686', '.beta.-Resorcaldehyde', 'CHEBI:50198', '.beta.-Resorcinaldehyde', '.beta.-Resorcylic aldehyde', '772JOF6LZS', 'CHEMBL243587', 'NSC8690', 'NSC-8690', 'b-resorcylaldehyde', 'beta-Rosorcaldehyde', '2,4-Dihydroxybezaldehyde', 'EINECS 202-383-1', 'UNII-772JOF6LZS', '2,4-dihydroxy-benzaldehyde', 'BRN 0878548', 'Resorcinal', 'AI3-24367', 'b-Resorcaldehyde', 'b-Resorcinaldehyde', 'A-Resorcylaldehyde', 'b-Resorcylic aldehyde', 'Beta-resorcyl aldehyde', '2,4dihydroxybenzaldehyde', '24-Dihydroxybenzaldehyde', '2,4-Dihyroxybenzaldehyde', '2,4 dihydroxybenzaldehyde', '2,4-dihydoxy-benzaldehyde', '2,4-dihydroxylbenzaldehyde', '2,4,-dihydroxybenzaldehyde', '2,4-dihydroxy benzaldehyde', '2,4-dihydroxyl benzaldehyde', 'SCHEMBL93513', '4-08-00-01753 (Beilstein Handbook Reference)', 'MLS001076174', '2,4-bis(oxidanyl)benzaldehyde', 'DTXSID8021806', '2,4-Dihydroxybenzaldehyde, 98%', 'HMS2270K22', 'AMY25823', 'STR01512', 'DIHYDROXYBENZALDEHYDE, 2,4-', 'BBL012171', 'BDBM50140239', 'STK299744', '.BETA.-RESORCYLALDEHYDE [MI]', 'AKOS000118990', 'CS-W007539', 'HY-W007539', 'NCGC00247446-01', 'AC-24172', 'PD158252', 'SMR000639137', 'SY007063', 'DB-027606', 'D0564', 'NS00040433', 'EN300-21460', 'F11148', 'A845149', 'A934060', 'AP-065/40195541', 'W-100175', 'Q27121977', 'F1995-0226', 'Z104497974', '2,4-Dihydroxybenzaldehyde, Vetec(TM) reagent grade, 98%', 'InChI=1/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10', 'ACT07649', 'FT-0610123', '2,4-DIHYDROXYBENZALDEHYDE', '2,4-Dihydroxybenzaldehyde', '95-01-2']	138.031694	-0.06923	negative	mcebio	pluskal_mce_1D3_H19_id
CUUCCLJJOWSASK-UHFFFAOYSA-N	CUUCCLJJOWSASK	Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1	Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1	Metronidazole benzoate	['Metronidazole benzoate', '13182-89-3', 'Benzoyl metronidazole', 'Benzoylmetronidazole', '2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate', 'Benzoylmetronildazole', 'Klion suspension', 'Flagyl S', '2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate', 'UNII-A355C835XC', '2-Methyl-5-nitro-1H-imidazole-1-ethyl benzoate', 'CHEBI:50688', 'A355C835XC', 'EINECS 236-131-7', '1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-benzoate', 'DTXSID60157221', 'Metronidazole benzoate [USP:BAN]', 'Metronidazole benzoate (USP:BAN)', 'METRONIDAZOLE BENZOATE (MART.)', 'METRONIDAZOLE BENZOATE [MART.]', 'Metronidazole benzoate; 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate', 'METRONIDAZOLE BENZOATE (USP-RS)', 'METRONIDAZOLE BENZOATE [USP-RS]', 'METRONIDAZOLE BENZOATE (EP MONOGRAPH)', 'METRONIDAZOLE BENZOATE [EP MONOGRAPH]', 'METRONIDAZOLE BENZOATE (USP MONOGRAPH)', 'METRONIDAZOLE BENZOATE [USP MONOGRAPH]', 'Metronidazoli benzoas', 'Elyzol (TN)', 'Benzoylmetronildazole;', 'SolutitionKitsMetronidazole', 'Oprea1_489419', 'Metronidazole benzoate (USP)', 'MLS000590415', 'SCHEMBL366213', 'CHEMBL1466172', 'DTXCID0079712', 'HMS2569A06', 'BCP28722', 'MFCD00693654', 's5863', 'AKOS015888108', 'AKOS040733724', 'AB06961', 'CCG-253836', 'METRONIDAZOLE BENZOATE [WHO-DD]', 'METRONIDAZOLE BENZOATE [WHO-IP]', 'NCGC00160502-01', 'AC-14443', 'AC-33577', 'AS-13537', 'SMR000217345', 'HY-122975', 'Metronidazole Benzoate;Benzoyl metronidazole', 'CS-0090787', 'METRONIDAZOLI BENZOAS [WHO-IP LATIN]', 'NS00020740', 'C90395', 'D08214', '5-nitro-2-methyl-1-(2-benzoyloxyethyl)-imidazole', 'A806316', '2-(2-methyl-5-nitro-imidazol-1-yl)ethyl benzoate', 'Q12199321', 'benzoic acid 2-(2-methyl-5-nitro-1-imidazolyl)ethyl ester', 'Benzoic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester', 'DB-042064', 'FT-0628935', '2-(2-Methyl-5-nitro-1-imidazolyl)ethyl Benzoate', 'Metronidazole benzoate', 'Metronidazole Benzoate', '13182-89-3']	275.090606	1.46669	positive	mcebio	pluskal_mce_1D3_H19_id
LBHLFPGPEGDCJG-UHFFFAOYSA-N	LBHLFPGPEGDCJG	COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1	COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1	Tafenoquine	['Tafenoquine', '106635-80-7', 'Etaquine', 'Arakoda', 'SB-252263-AAB', 'WR 238605', 'UNII-262P8GS9L9', 'Tafenoquine free base', 'WR238605', '262P8GS9L9', 'N(4)-(2,6-Dimethoxy-4-methyl-5-((3-trifluoromethyl)phenoxy)-8-quinolinyl)-1,4-pentanediamine', '106635-80-7 (free base)', '4-N-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine', 'Tafenoquine (USAN)', 'TAFENOQUINE [USAN]', '1,4-Pentanediamine, N4-(2,6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)-8-quinolinyl)-', 'N4-(2,6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine', 'TAFENOQUINE (MART.)', 'TAFENOQUINE [MART.]', 'SB-252263', 'tafenoquina', 'tafenoquinum', 'Tafenoquine [USAN:INN:BAN]', '1,4-Pentanediamine, N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolinyl]-', 'N4-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine', 'TAFENOQUINE [MI]', 'TAFENOQUINE [INN]', '(R)-N3-(2,6-Dimethoxy-4-methyl-5-(3-trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine', 'TAFENOQUINE [WHO-DD]', 'SCHEMBL347388', 'CHEMBL298470', 'GTPL9722', 'DTXSID90869466', 'P01BA07', 'CHEBI:135752', 'CHEBI:141487', 'EX-A3146', 'AKOS030632170', 'DB06608', 'SB16555', '(RS)-N(sup 3)-(2,6-Dimethoxy-4-methyl-5-(3-trifluoro-methylphenoxy)quinolin-8-yl)pentane-1,4-diamine', 'HY-111529', 'CS-0042381', 'WR 238,605', 'D10490', 'D87160', 'EN300-19754461', 'Q2387553', 'N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]pentane-1,4-diamine', '(+/-)-8-[(4-amino-1-methylbutyl)amino]-2,6-dimethoxy-4-methyl-5-(3-trifluoromethylphenoxy) quinoline', '(4-Amino-1-methylbutyl){2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy](8-quinolyl)}amine', 'N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine', 'rac-N(4)-(2,6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine', 'Krintafel', 'FT-0775258', '106635-81-8', 'Tafenoquine (Succinate)', 'Tafenoquine succinate', 'WR-238605', 'Tafenoquine succinate [USAN]', 'DL5J0B8VSS', '106635-81-8 (succinate)', 'SB-252263-AX', 'WR238605 succinate', 'Tafenoquine succinate (USAN)', 'N4-(2,6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine succinate', 'N4-(2,6-Dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine succinate(1:1)', 'UNII-DL5J0B8VSS', 'Krintafel (TN)', 'Arakoda (TN)', 'WR 238605 Succinate', 'MLS006010680', 'WR 238605 (Succinate)', 'SCHEMBL1004186', 'CHEMBL2364635', 'DTXSID10910065', 'TAFENOQUINE SUCCINATE [MI]', 'AKOS037648507', 'TAFENOQUINE SUCCINATE [WHO-DD]', 'HY-111529A', 'Tafenoquine succinate, >=95% (HPLC)', 'BS-14295', 'butanedioic acid;4-N-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine', 'SMR004701662', 'TAFENOQUINE SUCCINATE [ORANGE BOOK]', 'CS-0083862', 'D10670', 'D80913', 'A904698', 'Q27276464', '(4RS)-N4-{2,6-Dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine butanedioate', '8-[(4-amino-1-methylbutyl)amino]-2,6-dimethoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline succinate', '8-[(4-Amino-1-methylbutyl)amino]-2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinoline succinate', 'N4-(2,6-Dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diaminesuccinate(1:1)', 'Tafenoquine', 'Tafenoquine (Succinate)', '106635-81-8']	463.208276	3.142730000000001	positive	mcebio	pluskal_mce_1D3_H20_id
SFCBIFOAGRZJNX-UHFFFAOYSA-N	SFCBIFOAGRZJNX	Cc1c(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2)cc(O)cc1	Cc1c(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2)cc(O)cc1	Lck inhibitor 2	['Lck inhibitor 2', '944795-06-6', 'CHEMBL249097', '3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzamide', 'Lckinhibitor2', '3-((4-((5-hydroxy-2-methylphenyl)amino)pyrimidin-2-yl)amino)benzamide', '3-({4-[(5-hydroxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide', 'Benzamide, 3-[[4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl]amino]-', '2,4-dianilino pyrimidine, 2', 'SCHEMBL20510788', 'BDBM26145', 'DTXSID801157832', 'BCP25256', 'AKOS030527029', 'Benzamide,3-[[4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl]amino]-', 'CS-1491', 'NCGC00378959-01', 'HY-10644', 'MS-25074', 'F84955', 'A917242', '3-({4-[(5-Hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)benza mide', '3-[[4-[(5-Hydroxy-2-methylphenyl)amino]-2-pyrimidinyl]amino]benzamide', 'Lck inhibitor 2', 'Lck inhibitor 2', '944795-06-6']	335.138225	0.9824499999999994	both	mcebio	pluskal_mce_1D3_H20_id
QWPXBEHQFHACTK-RZKXNLMUSA-N	QWPXBEHQFHACTK	COc1cc2cc(c1Cl)N(C)C(=O)CC(O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2	COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	MAYTANSINOL	['MAYTANSINOL', '57103-68-1', 'ZWJ9A2AJ2U', 'UNII-ZWJ9A2AJ2U', 'NSC-239386', '3-o-De(2-(acetylmethylamino)-1-oxopropyl)maytansine', 'Maytansine, 3-o-de(2-(acetylmethylamino)-1-oxopropyl)-', '(14S,16S,32S,33S,2R,4S,10E,12E,14R)-86-chloro-14,4-dihydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-diene-12,6-dione', 'Ansamitocin P-0', 'Ansamitocin P 0', 'Maytansinol; Ansamitocin P-0', 'SCHEMBL13558643', 'QWPXBEHQFHACTK-RZKXNLMUSA-N', 'EX-A2656', 'MFCD28144515', 'CS-5322', 'HY-19474', '(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-Chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione', 'Ansamitocin P-0Ansamitocin P-0', 'J3.549.707B', '(3S)-3-O-De[2-(acetylmethylamino)-1-oxopropyl]-maytansine', 'MAYTANSINOL', 'Maytansinol', '57103-68-1']	564.223844	2.21897	both	mcebio	pluskal_mce_1D3_H20_id
MRWFZSLZNUJVQW-DEOSSOPVSA-N	MRWFZSLZNUJVQW	CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O	CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O	Saroglitazar	['Saroglitazar', '495399-09-2', 'Lipaglyn', '(S)-2-Ethoxy-3-(4-(2-(2-methyl-5-(4-(methylthio)phenyl)-1H-pyrrol-1-yl)ethoxy)phenyl)propanoic acid', 'ZYH1', 'Saroglitazar [INN]', 'E0YMX3S4JD', '495399-09-2 (free)', '(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid', 'UNII-E0YMX3S4JD', 'saroglitazarum', 'SAROGLITAZAR [WHO-DD]', 'C25H29NO4S', 'CHEMBL4297530', 'SCHEMBL16346340', 'DTXSID10197819', 'CHEBI:134708', 'MRWFZSLZNUJVQW-DEOSSOPVSA-N', 'BCP25470', 'EX-A7122', 'VUA39909', 'MFCD28502034', 's9674', 'AKOS027337115', 'CS-6149', 'DB13115', '(2S)-2-ethoxy-3-(4-(2-(2-methyl-5-(4-(methylsulfanyl)phenyl)-1H-pyrrol-1-yl(ethoxy)phenyl)propanoic acid', 'HY-19937', 'MS-27899', 'NS00073432', 'P14958', 'A913988', 'Q15269693', '(2S)-2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid', '(S)-alpha-ethoxy-4-[2-[-methyl-5-[4-(methylthio) phenyl]-1H-pyrrol-1-yl]ethoxy]benzene-propanoic acid', 'BENZENEPROPANOIC ACID, .ALPHA.-ETHOXY-4-(2-(2-METHYL-5-(4-(METHYLTHIO)PHENYL)-1H-PYRROL-1-YL)ETHOXY)-, (.ALPHA.S)-', 'Saroglitazar', 'Saroglitazar', '495399-09-2']	439.181729	4.236760000000003	both	mcebio	pluskal_mce_1D3_H20_id
HNDXPZPJZGTJLJ-UEJFNEDBSA-N	HNDXPZPJZGTJLJ	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CCCCC2)CC(C)C(=O)C=CC(C)=CC1CN1CCCCC1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1	Tildipirosin	['Tildipirosin', 'Zuprevo', '328898-40-4', 'UNII-S795AT66JB', 'S795AT66JB', 'Tildipirosin [USAN:INN]', 'ZUPREVO COMPONENT TILDIPIROSIN', 'TILDIPIROSIN COMPONENT OF ZUPREVO', '(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione', '(4R,5S,6S,7R,9R,11E,13E,15R,16R-6-((3,6-Dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl)oxy)-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-(2-(piperidin-1-yl)ethyl)-15-((piperidin-1-yl)methyl)oxacyclohexadeca-11,13-diene-2,10-dione', 'TILDIPIROSIN (EMA EPAR VETERINARY)', 'TILDIPIROSIN [EMA EPAR VETERINARY]', 'Tildipirosin [INN]', 'tildipirosina', 'tildipirosine', 'tildipirosinum', 'Zuprevo (veterinary)', 'TILDIPIROSIN [MI]', 'Tildipirosin (USAN/INN)', 'TILDIPIROSIN [USAN]', 'Zuprevo [veterinary] (TN)', 'CHEMBL3039509', 'SCHEMBL20204354', 'DTXSID70954546', 'TILDIPIROSIN [GREEN BOOK]', 'HY-A0071', 'MFCD13194925', 's6423', 'AKOS027338675', 'CS-3296', 'DB11470', 'AC-32492', 'AS-35167', '20,23-dipiperidinyl-mycaminosyl-tylonolide', 'D10492', 'J-018917', 'Q16069783', 'TYLONOLIDE, 20-DEOXO-23-DEOXY-5-O-(3,6-DIDEOXY-3-(DIMETHYLAMINO)-.BETA.-D- GLUCOPYRANOSYL)-20,23-DI-1-PIPERIDINYL-', 'TYLONOLIDE, 20-DEOXO-23-DEOXY-5-O-(3,6-DIDEOXY-3-(DIMETHYLAMINO)-beta-D-GLUCOPYRANOSYL)-20,23-DI-1-PIPERIDINYL-', 'cyclohexadeca-11,13-diene-2,10-dione', '(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-15-(piperidin-1-ylmethyl)-1-oxa', 'Tildipirosin', 'Tildipirosin', '328898-40-4']	733.524116	4.183000000000004	both	mcebio	pluskal_mce_1D3_H20_id
JYGFTBXVXVMTGB-UHFFFAOYSA-N	JYGFTBXVXVMTGB	O=C1Cc2ccccc2N1	O=C1Cc2ccccc2N1	Oxindole	['Oxindole', '59-48-3', 'Indolin-2-one', '2-Oxindole', '2-Indolinone', '1,3-Dihydro-2H-indol-2-one', '1,3-Dihydroindol-2-one', 'Oxindol', 'Indol-2(3H)-one', '2H-Indol-2-one, 1,3-dihydro-', '2-Oxoindoline', '2-Oxindoline', 'Indoline-2-one', 'MFCD00005711', '2-OXOINDOLE', '2,3-dihydro-1H-indol-2-one', '1,3-dihydro-indol-2-one', 'DICLOFENAC IMPURITY E', 'Oxindole (2-Indolone)', 'NSC 274863', 'CHEBI:31697', '0S9338U62H', 'NSC-274863', '2,3-Dihydroindol-2-one', 'indol-2-ol', '2Oxindole', '2-Ketoindoline', 'UNII-0S9338U62H', 'indolin 2-one', 'EINECS 200-429-5', 'INDOLINONE', 'indolin-2(1H)-one', '2(1H,3H)indolone', 'BRN 0114692', '2-Oxindole, 97%', '2(1H,3H)-indolone', 'Oxindole (2-Indolinone)', '2,3-Dihydroindole-2-one', 'SCHEMBL19504', '5-21-08-00007 (Beilstein Handbook Reference)', 'CHEMBL40823', '1,3-dihydro-2H-indol-2-on', 'SCHEMBL4096312', 'SCHEMBL4787144', 'SCHEMBL4787148', 'SCHEMBL9305641', 'DTXSID80870389', 'HMS1647D16', '1,3-dihydro-(2H)-indol-2-One', '1,3-Dihydro-2H-indol-2-one #', 'o-(Aminophenyl)-acetic acid lactam', 'BCP21784', 'CS-M2997', 'HY-Y0061', 'STR01316', 'AB7349', 'BDBM50434120', 'CX1001', 'NSC274863', 's4861', 'STK336410', 'AKOS000119409', '1,3-DIHYDRO-INDOL-2-ONE-D4', 'AB00523', 'AC-3269', 'CCG-266121', 'CG-0513', '2-Oxindole pound>>Diclofenac Impurity E', 'NCGC00382195-02', 'AM807053', 'BP-12514', 'SY004718', '2-Oxindole, purum, >=97.0% (HPLC)', 'DB-011627', 'NS00014928', 'O0272', 'EN300-20422', 'A24270', 'AH-034/32845032', 'DICLOFENAC SODIUM IMPURITY E [EP IMPURITY]', 'J-400304', 'Q2018788', 'DICLOFENAC POTASSIUM IMPURITY E [EP IMPURITY]', 'DICLOFENAC POTASSIUM IMPURITY I [EP IMPURITY]', 'F0918-7910', 'Z104478112', 'InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10', 'ACT06984', 'MFCD12031225', 'BB 0257524', 'FT-0631265', 'Oxindole', 'Oxindole', '59-48-3']	133.052764	0.7458799999999999	missing	mcebio	pluskal_mce_1D3_H20_id
QMNUDYFKZYBWQX-UHFFFAOYSA-N	QMNUDYFKZYBWQX	O=c1nc[nH]c2ccccc12	O=c1nc[nH]c2ccccc12	491-36-1	['491-36-1', '4(3H)-Quinazolinone', '4-Hydroxyquinazoline', 'Quinazolin-4-ol', '4-Quinazolinol', 'quinazolin-4(3H)-one', '4-Quinazolinone', '4-Quinazolone', '4-HQN', '4(1H)-Quinazolinone', '4-Oxoquinazoline', '3,4-Dihydroquinazolin-4-one', '4(3H)-Quinazolone', '1H-quinazolin-4-one', '132305-20-5', 'Quinazolin-4(1H)-one', '4-Quinazolinol (9CI)', '17227-47-3', '134434-33-6', '3H-Quinazolin-4-one', '3-hydro-4-quinazolinone', 'NSC 5863', 'MFCD00511302', '4-hydroxy quinazoline', 'QUINAZOLONE, 4-', '84JOT4EY5X', 'CHEMBL266540', 'DTXSID8049412', 'NSC-5863', 'quinazolin-4-one', 'quinazolidin-4-one', '4(3H)-Quinazolinone (9CI)', 'CCRIS 6801', 'quinazoline-4(3H)-one', 'EINECS 207-735-8', 'UNII-84JOT4EY5X', '4-Oxo-3,4-dihydroquinazoline', '3nuy', '4pnn', 'quinazoline-4-one', 'JPZ', 'WQG', '4 hydroxyquinazoline', '4-Quinazolinol(9ci)', '4H-quinazolin-4-one', '4-(3h)-quinazolinone', '4lm4', '4-(1H)-Quinazolinone', 'quinazolin-4-(3h)-one', 'Quinazoline, 4-hydroxy-', '4(3H)?-?Quinazolinone', 'UPCMLD-DP009', '3,4-dihydroquinazolin4-one', '4-Hydroxyquinazoline, 98%', '4(3H)-Quinazolinone(9ci)', 'SCHEMBL10418', 'MLS000551010', 'DTXCID7029372', 'UPCMLD-DP009:001', 'BDBM27504', 'QMNUDYFKZYBWQX-UHFFFAOYSA-', 'NSC5863', 'CHEBI:113558', 'HMS1768L21', 'HMS2267F20', 'HMS3268P19', 'HMS3413K17', 'HMS3677K17', 'KUC112576N', 'ALBB-012761', 'BCP00749', 'STR01100', 'Tox21_202920', 'GEO-01561', 's9360', 'STK900177', 'STL412452', 'AKOS000120375', 'AKOS002667326', 'AKOS005144631', 'AC-2419', 'CCG-266178', 'CS-W019586', 'HY-W018800', 'quinazolin-4-ol;Quinazolin-4(3H)-one', 'SB11452', 'KSC-321-063', 'NCGC00092327-01', 'NCGC00092327-03', 'NCGC00092327-05', 'NCGC00185015-01', 'NCGC00260466-01', 'CAS-491-36-1', 'SMR000112527', 'DB-026878', 'A7361', 'AM20040556', 'BB 0242096', 'EU-0000466', 'FT-0618749', 'H0803', 'EN300-17035', 'AB00572679-10', 'AC-907/34125008', 'Q2816678', 'W-200389', '4-Hydroxyquinazoline;Quinazolin-4-ol, 4-Quinazolinol', 'BRD-K91758890-001-03-5', 'Z56862715', 'C-201-0583', 'CC65A28C-4F60-4D22-81DC-326D7F32EEE0', 'F0914-0242', 'JBH', '491-36-1', '4(3H)-Quinazolinone', '491-36-1']	146.048013	1.39457	positive	mcebio	pluskal_mce_1D3_H20_id
GPKJTRJOBQGKQK-INIZCTEOSA-N	GPKJTRJOBQGKQK	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	(S)-quinacrine	['(S)-quinacrine', 'D-Atabrine', 'CHEBI:37597', '(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine', '(4S)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine', '139345-02-1', 'Lopac-Q-3251', 'SCHEMBL20205', 'CHEMBL1442666', 'NCGC00015874-01', 'Q27117200', '56100-41-5', 'd-Atabrine dihydrochloride', '(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride', 'd-Atabrine2HCl', 'd-Atabrine 2HCl', 'HY-13735D', 'MS-28760', 'CS-0040942', '(S)-quinacrine', 'd-Atabrine dihydrochloride', '56100-41-5']	399.20774	4.272540000000003	both	mcebio	pluskal_mce_1D3_H20_id
HQFWVSGBVLEQGA-UHFFFAOYSA-N	HQFWVSGBVLEQGA	CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1	CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1	butacaine	['butacaine', '149-16-6', '3-(Dibutylamino)propyl 4-aminobenzoate', 'p-Aminobenzoyldibutylaminopropanol', 'Butyn', '1-Propanol, 3-(dibutylamino)-, 4-aminobenzoate (ester)', '3-(Dibutylamino)-1-propanol p-aminobenzoate', '3-Dibutylaminopropyl p-aminobenzoate', '3-(p-Aminobenzoxy)-1-di-n-butylaminopropane', 'NSC-758632', 'Z84S23CGJJ', 'MLS000028619', 'DTXSID3045300', '1-Propanol, 3-(dibutylamino)-, 1-(4-aminobenzoate)', 'NCGC00016411-01', 'CAS-149-16-6', 'SMR000058686', '1-PROPANOL, 3-(DIBUTYLAMINO)-, p-AMINOBENZOATE (ESTER)', 'DTXCID1025300', 'Butacainum', 'Butacaina', 'Butacaine [INN:BAN]', 'Butacainum [INN-Latin]', 'Butacaina [INN-Spanish]', 'SR-01000003139', 'EINECS 205-734-7', 'UNII-Z84S23CGJJ', 'BRN 2135378', 'Prestwick_984', 'Spectrum_001562', 'BUTACAINE [INN]', 'BUTACAINE [MI]', 'Opera_ID_1473', 'Prestwick0_000831', 'Prestwick1_000831', 'Prestwick2_000831', 'Prestwick3_000831', 'Spectrum2_001593', 'Spectrum3_001943', 'Spectrum4_000219', 'Spectrum5_001565', 'BUTACAINE [VANDF]', 'BUTACAINE [WHO-DD]', 'SCHEMBL26156', 'BSPBio_000781', 'BSPBio_003543', 'KBioGR_000857', 'KBioSS_002042', 'DivK1c_000864', 'SPECTRUM1503914', 'SPBio_001586', 'SPBio_002702', 'BPBio1_000861', 'CHEMBL129529', 'CHEBI:94820', 'HMS502L06', 'KBio1_000864', 'KBio2_002042', 'KBio2_004610', 'KBio2_007178', 'KBio3_002827', 'NINDS_000864', 'HMS1570H03', 'HMS1922K10', 'HMS2093K17', 'HMS2097H03', 'HMS2230J20', 'HMS3371O14', 'HMS3714H03', 'Pharmakon1600-01503914', 'HY-B1007', 'Tox21_110428', 'BDBM50225491', 'CCG-39371', 'NSC758632', 'AKOS024374899', 'Tox21_110428_1', 'CS-4504', 'DB11502', 'NSC 758632', 'IDI1_000864', 'NCGC00016411-02', 'NCGC00016411-03', 'NCGC00016411-04', 'NCGC00016411-05', 'NCGC00016411-06', 'NCGC00016411-07', 'NCGC00016411-10', 'NCGC00023714-03', 'NCGC00023714-04', 'NCGC00023714-05', '1ST11324', '3-(Dibutylamino)propyl 4-aminobenzoate #', 'MS-24442', '(3-di-N-Butylaminopropyl)-p-aminobenzoate', 'SBI-0051856.P002', 'AB00052382', 'NS00003401', 'SW197068-3', 'F85208', '1-Propanol, 3-(dibutylamino)-, 4-aminobenzoate', '1-Propanol, 3-(dibutylamino)-, p-aminobenzoate', '4-aminobenzoic acid 3-(dibutylamino)propyl ester', 'AB00052382_15', 'AB00052382_16', 'J-008557', 'J-008559', 'Q5002339', 'SR-01000003139-2', 'SR-01000003139-3', 'BRD-K99622919-001-05-7', 'BRD-K99622919-001-15-6', '3-(DIBUTYLAMINO)-1-PROPANOL P-AMINOBENZOATE (ESTER)', 'Butelline', 'butacaine', 'Butacaine', '149-16-6']	306.230728	3.282580000000001	positive	mcebio	pluskal_mce_1D3_H20_id
HUXPPDSCOMVLMY-UHFFFAOYSA-N	HUXPPDSCOMVLMY	Cc1nc2ccccc2nc1N=Nc1ccccc1	Cc1nc2ccccc2nc1N=Nc1ccccc1	NSC 601980	['NSC 601980', '2070018-27-6', '(3-Methylquinoxalin-2-yl)-phenyldiazene', 'HY-B1714A', 'NSC792789', 'AKOS032945092', 'CS-5646', 'NSC-792789', 'MS-23514', 'F85398', 'NSC 601980', 'NSC 601980', None]	248.106196	3.1092700000000013	positive	mcebio	pluskal_mce_1D3_H21_id
FABLAHMQSQFDHR-UHFFFAOYSA-N	FABLAHMQSQFDHR	Cc1c2NC(=O)C(c3ccc(O)cc3)(c3ccc(O)cc3)c2ccc1	Cc1c2NC(=O)C(c3ccc(O)cc3)(c3ccc(O)cc3)c2ccc1	BHPI	['BHPI', '56632-39-4', '3,3-bis(4-hydroxyphenyl)-7-methyl-1,3-dihydro-2H-indol-2-one', '3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one', 'MLS000573319', 'SMR000194821', '3,3-bis-(4-hydroxy-phenyl)-7-methyl-1,3-dihydro-indol-2-one', 'HMS2153B10', '1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-7-methyl-2H-indol-2-one', 'Cambridge id 6373538', '3,3-bis(4-hydroxyphenyl)-7-methylindolin-2-one', 'CHEMBL394883', 'SCHEMBL5478375', 'BDBM61491', 'cid_3860640', 'DTXSID00397487', 'FABLAHMQSQFDHR-UHFFFAOYSA-N', 'REGID_for_CID_3860640', 'DNDI1417434', '2H-Indol-2-one, 1,3-dihydro-3,3-bis(4-hydroxyphenyl)-7-methyl-', 'CCG-21503', 'NSC784700', 'AKOS000350526', 'CS-4205', 'NSC-784700', 'NCGC00408892-01', 'AS-16880', 'HY-12825', '3,3-bis(4-hydroxyphenyl)-7-methyl-oxindole', 'EU-0079779', 'F85171', 'MLS-0096071.0001', 'AB00105948-01', 'A913373', 'SR-01000502745', '3,3-bis-(4-hydroxy-phenyl)-7-methyl-2-indolinone', '3,3-bis-(4-hydroxyphenyl)-7-methyl-2 -indolinone', 'SR-01000502745-1', '2H-INDOL-2-ONE,1,3-DIHYDRO-3,3-BIS(4-HYDROXYPHENYL)-7-METHYL-', 'BHPI', 'BHPI', '56632-39-4']	331.120843	2.16845	positive	mcebio	pluskal_mce_1D3_H21_id
CQGMWUWJVBKTRM-UHFFFAOYSA-N	CQGMWUWJVBKTRM	CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1	CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1	DO34	['DO34', '1848233-58-8', 'Tert-butyl 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carboxylate', 'tert-butyl 3-benzyl-4-{4-[4-(trifluoromethoxy)phenyl]-1H-1,2,3-triazole-1-carbonyl}piperazine-1-carboxylate', '3-(Phenylmethyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-1H- 1,2,3-triazol-1-yl]carbonyl]-1-piperazinecarboxylic acid 1,1-dimethylethyl ester', 'DO-34', 'tert-Butyl 3-benzyl-4-(4-(4-(trifluoromethoxy)phenyl)-1H-1,2,3-triazole-1-carbonyl)piperazine-1-carboxylate', 'CHEMBL4581240', 'SCHEMBL18921287', 'GTPL10243', 'BDBM434879', 'EX-A8603', 'US10583137, Compound 17', 'AKOS040733003', 'MS-29829', 'HY-117771', 'CS-0067806', 'G16507', '1,2,3-triazol-1-yl]carbonyl]-1-piperazinecarboxylic acid', '3-(Phenylmethyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-1H-', 'J3.619.706D', 'DO34', 'DO34', '1848233-58-8']	531.209339	4.078660000000004	positive	mcebio	pluskal_mce_1D3_H21_id
XDXDZDZNSLXDNA-TZNDIEGXSA-N	XDXDZDZNSLXDNA	CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1	CC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	IDARUBICIN	['IDARUBICIN', '58957-92-9', '4-Demethoxydaunorubicin', '4-Demethoxydaunomycin', 'Idarubicina', 'Idarubicine', 'Idarubicinum', 'Idarubicine [INN-French]', 'Idarubicinum [INN-Latin]', 'Idarubicina [INN-Spanish]', 'Daunomycin, 4-demethoxy-', 'CCRIS 5083', 'UNII-ZRP63D75JW', 'ZRP63D75JW', 'Idarubicin (INN)', 'CHEBI:42068', 'NSC 256439', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-', 'DTXSID7023142', 'IDARUBICIN [INN]', '4-Desmethoxydaunorubicin', 'Idarubicine (INN-French)', 'Idarubicinum (INN-Latin)', 'Idarubicin [INN:BAN]', 'Idarubicina (INN-Spanish)', 'Idarubicinhydrochloride', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione', '5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-6,9,11-trihydroxy-, (7S-cis)-', 'DM5', '4 Demethoxydaunorubicin', 'MLS001401448', 'NSC256439', 'Zavedos (TN)', '4 Desmethoxydaunorubicin', 'NCGC00093976-03', 'SMR000466355', '4-DMD', 'Idarubicin?', 'SR-01000075934', 'IDARUBICIN [MI]', '(7S-cis)-9-Acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione', 'IDARUBICIN [VANDF]', '4-DMDR', 'I 1656', 'SCHEMBL3750', 'CHEMBL1117', 'IDARUBICIN [WHO-DD]', 'Lopac0_000600', 'KBioSS_002388', 'Idarubicin hydrochloride, solid', 'cid_636362', 'DTXCID503142', 'GTPL7083', '4-DEMETHOXY-DAUNORUBICIN', 'BDBM58490', 'L01DB06', 'BCPP000207', 'HMS2089D05', 'HMS3261H22', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', 'Tox21_500600', 'HY-17381A', 'AKOS015895563', 'AC-9384', 'BCP9000773', 'CCG-204689', 'DB01177', 'LP00600', 'SDCCGSBI-0050582.P002', 'NCGC00093976-01', 'NCGC00093976-02', 'NCGC00093976-04', 'NCGC00093976-05', 'NCGC00093976-18', 'NCGC00261285-01', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione', 'CS-0007534', 'EU-0100600', 'D08062', 'AB00698511-06', 'AB00698511-08', 'AB00698511-09', 'AB00698511-10', 'AB00698511_11', 'EN300-7479233', 'A832088', 'A935911', 'Q1063862', 'SR-01000075934-1', 'BRD-K69650333-001-01-1', 'BRD-K69650333-001-02-9', 'BRD-K69650333-003-14-0', 'Idarubicin, United States Pharmacopeia (USP) Reference Standard', '(1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSIDE', '(1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-alpha-L-LYXO-HEXOPYRANOSIDE', '(1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-6,11-dioxo-1-naphthacenyl-3-amino-2,3,6-trideoxy-alpha-L-hexopyranoside', '(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(7S,9S)-9-Acetyl-7-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(7S,9S)-9-acetyl-7-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-quinone;hydrochloride', '(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-7-((3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy)-6,9,11-trihydroxy-, (7S-cis)-', '5,12-NAPHTHACENEDIONE, 9-ACETYL-7-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,9,11-TRIHYDROXY-, (7S,9S)-', '5,12-NAPHTHACENEDIONE, 9-ACETYL-7-((3-AMINO-2,3,6-TRIDEOXY-alpha-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,9,11-TRIHYDROXY-, (7S,9S)-', 'IDARUBICIN(Hydrochloride form)', '57852-57-0', 'Idarubicin (hydrochloride)', 'idarubicin hydrochloride', 'Idarubicin Hcl', 'Idamycin', 'Zavedos', 'IMI 30', 'IMI-30', '5VV3MDU5IE', '4-Demethoxydaunorubicin hydrochloride', 'CPD000466355', 'DTXSID0047797', 'NSC-256439', 'DTXCID0027775', 'Idamycin PFS', '(7S,9S)-9-acetyl-7-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', 'CAS-57852-57-0', 'UNII-5VV3MDU5IE', 'Idarubicin hydrochloride PFS', 'Idamycin (TN)', 'EINECS 260-990-7', 'Idarubicin hydrochlorid', 'Idarubicin hydrochloride [USAN:USP:INN]', 'SCHEMBL4838', 'MLS000759470', 'CHEMBL1200976', 'CHEBI:31686', 'KUC110342C', 'EX-A1148', 'Tox21_111236', 'IDARUBICIN HYDROCHLORIDE [MI]', 'MFCD00897212', 's1228', 'Idarubicin hydrochloride (JP17/USP)', 'IDARUBICIN HYDROCHLORIDE [JAN]', 'AKOS025402118', 'Tox21_111236_1', 'AC-5255', 'CCG-100886', 'CS-1061', 'IDARUBICIN HYDROCHLORIDE [USAN]', 'NC00136', 'Daunomycin, 4-demethoxy-, hydrochloride', 'IDARUBICIN HYDROCHLORIDE [MART.]', 'IDARUBICIN HYDROCHLORIDE [VANDF]', 'IDARUBICIN HYDROCHLORIDE [USP-RS]', 'IDARUBICIN HYDROCHLORIDE [WHO-DD]', 'NCGC00093976-08', '(1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-6,11-dioxo-1-naphthacenyl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside, hydrochloride', 'AS-75944', 'HY-17381', 'KSC-230-185-1', 'IDARUBICIN HYDROCHLORIDE [ORANGE BOOK]', 'D01747', 'IDARUBICIN HYDROCHLORIDE [USP MONOGRAPH]', 'Q-101407', 'SR-01000075934-5', '4-demethoxydaunorubicin (NSC256439, 4-DMDR) HCl', 'Q27262943', '(7S,9S)-9-acetyl-7-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dionehydrochloride', '(7S,9S)-9-acetyl-7-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', '(7S-cis)-9-Acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxynaphthacene-5,12-dione hydrochloride', '1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSIDE, HYDROCHLORIDE', '5,12-NAPHTHACENEDIONE, 9-ACETYL-7-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,9,11-TRIHYDROXYHYDROCHLORIDE, (7S-CIS)-', '5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxyhydrochloride, (7S-cis)-', 'IDARUBICIN', 'Idarubicin (hydrochloride)', '57852-57-0']	497.168581	-0.23278	positive	mcebio	pluskal_mce_1D3_H21_id
CFSAYQVTXBMPRF-IBGZPJMESA-N	CFSAYQVTXBMPRF	CC(O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	UT-155	['UT-155', '2031161-35-8', 'CHEMBL4444904', '(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide', '(S)-N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(5-fluoro-1H-indol-1-yl)-2-hydroxy-2-methylpropanamide', 'SCHEMBL18171674', 'CFSAYQVTXBMPRF-IBGZPJMESA-N', 'BCP29854', 'EX-A4803', 'BDBM50529667', 'AKOS040740507', 'UT155; UT 155', 'AT20400', 'AC-37113', 'MS-26932', 'HY-112895', 'CS-0067479', 'CID 122640156', 'UT-155', 'UT-155', '2031161-35-8']	405.11004	3.1421300000000016	negative	mcebio	pluskal_mce_1D3_H21_id
RNAMYOYQYRYFQY-UHFFFAOYSA-N	RNAMYOYQYRYFQY	COc1c(OCCCN2CCCC2)cc2nc(N3CCC(F)(F)CC3)nc(NC3CCN(C(C)C)CC3)c2c1	COc1c(OCCCN2CCCC2)cc2nc(N3CCC(F)(F)CC3)nc(NC3CCN(C(C)C)CC3)c2c1	UNC0642	['UNC0642', '1481677-78-4', 'UNC-0642', 'UNC 0642', '2-(4,4-Difluoro-1-piperidinyl)-6-methoxy-N-[1-(1-methylethyl)-4-piperidinyl]-7-[3-(1-pyrrolidinyl)propoxy]-4-quinazolinamine', '2-(4,4-difluoropiperidin-1-yl)-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine', '2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine', '3DG5AHY932', 'CHEMBL2441082', '2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine', 'Barrett', '2-(4,4-Difluoro-1-piperidinyl)-6-methoxy-N-(1-(1-methylethyl)-4-piperidinyl)-7-(3-(1-pyrrolidinyl)propoxy)-4-quinazolinamine', '2-(4,4-DIFLUOROPIPERIDIN-1-YL)-N-(1-ISOPROPYLPIPERIDIN-4-YL)-6-METHOXY-7-[3-(PYRROLIDIN-1-YL)PROPOXY]QUINAZOLIN-4-AMINE', '4-Quinazolinamine, 2-(4,4-difluoro-1-piperidinyl)-6-methoxy-N-(1-(1-methylethyl)-4-piperidinyl)-7-(3-(1-pyrrolidinyl)propoxy)-', '4-Quinazolinamine, 2-(4,4-difluoro-1-piperidinyl)-6-methoxy-N-[1-(1-methylethyl)-4-piperidinyl]-7-[3-(1-pyrrolidinyl)propoxy]-', 'UNII-3DG5AHY932', 'GTPL7017', 'SCHEMBL17372593', 'C29H44F2N6O2', 'RNAMYOYQYRYFQY-UHFFFAOYSA-N', 'BCP08266', 'EX-A2241', 'BDBM50442103', 's7230', 'AKOS024458509', 'CCG-269984', 'CS-5269', 'SB19046', 'NCGC00189140-01', 'NCGC00189140-02', 'AC-33189', 'AS-16721', 'HY-13980', 'UNC0642, >=98% (HPLC)', 'C72821', 'UNC 0642;UNC-0642; UNC0642', 'A911327', 'J-008448', 'Q27089087', 'UNC0642', 'UNC0642', '1481677-78-4']	546.349381	2.9088400000000023	both	mcebio	pluskal_mce_1D3_H21_id
SFHMWDMKUYVSQJ-VECBPBMLSA-N	SFHMWDMKUYVSQJ	CC(=O)N1CCC2(CC1)c1c(ccc(C#CC3OC(CO)C(O)C(O)C3O)c1)-c1c2cc(C#CC2OC(CO)C(O)C(O)C2O)cc1	CC(=O)N1CCC2(CC1)c1c(ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1)-c1c2cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	Sibofimloc	"['Sibofimloc', '1616113-45-1', 'Antibiotic-202', 'VRT-1353385', 'Sibofimloc [INN]', 'Sibofimloc [USAN]', 'EB8018', '00OF00QZC4', ""1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone"", ""1-[2,7-Bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone"", 'EB-8018', ""1-(2,7-Bis(2,6-anhydro-7,8-dideoxy-D-glycero-D-manno-oct-7-ynitol-8-yl)spiro(fluorene-9,4'-piperidin)-1'-yl)ethan-1-one"", ""1-[2,7-bis({2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl})spiro[fluorene-9,4'-piperidine]-1'-yl]ethan-1-one"", ""8,8'-(1'-Acetylspiro(9H-fluorene-9,4'-piperidine)-2,7-diyl)bis(2,6-anhydro-7,8-dideoxy-D-glycero-D-manno-oct-7-ynitol)"", ""D-Glycero-D-manno-oct-7-ynitol, 8,8'-(1'-acetylspiro(9H-fluorene-9,4'-piperidine)-2,7-diyl)bis(2,6-anhydro-7,8-dideoxy-"", 'Sibofimloc (USAN/INN)', 'Sibofimloc [USAN:INN]', 'UNII-00OF00QZC4', 'TAK018', 'CHEMBL4594305', 'SCHEMBL15836795', 'EX-A750', 'TAK-018', 'SFHMWDMKUYVSQJ-VECBPBMLSA-N', 'Antibiotic-202;VRT-1353385', 'MFCD28144726', 'WHO 10950', 'AKOS030526609', 'CS-5487', 'AC-35872', 'DA-43714', 'HY-12820', 'MS-30956', 'D11825', 'J-690221', ""1-[2,7-BIS({2-[(2R,3S,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]ETHYNYL})SPIRO[FLUORENE-9,4'-PIPERIDIN]-1'-YL]ETHANONE"", 'Antibiotic 202', 'Sibofimloc', 'Sibofimloc', '1616113-45-1']"	649.252311	-2.615659999999996	both	mcebio	pluskal_mce_1D3_H21_id
WRFHGDPIDHPWIQ-UHFFFAOYSA-N	WRFHGDPIDHPWIQ	CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1	CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1	sparsentan	"['sparsentan', '254740-64-2', 'Sparsentan (RE-021)', 'RE-021', 'retrophin', 'PS433540', 'Sparsentan [USAN]', 'FILSPARI', 'PS-433540', 'UNII-9242RO5URM', 'DARA', '9242RO5URM', 'PS 33540', 'CHEMBL539423', ""4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-N-(4,5-dimethylisoxazol-3-yl)-2'-(ethoxymethyl)-[1,1'-biphenyl]-2-sulfonamide"", 'compound 7 [PMID 15634011]', 'DARA-a (Dual Acting Receptor Antagonist of angiotension and endothelin receptors)', ""(1,1'-Biphenyl)-2-sulfonamide, 4'-((2-butyl-4-oxo-1,3-diazaspiro(4.4)non-1-en-3-yl)methyl)-N-(4,5-dimethyl-3-isoxazolyl)-2'-(ethoxymethyl)-"", '2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide', 'compound 7 (PMID 15634011)', ""[1,1'-Biphenyl]-2-sulfonamide, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(4,5-dimethyl-3-isoxazolyl)-2'-(ethoxymethyl)-"", ""4'-((2-butyl-4-oxo-1,3-diazaspiro(4.4)non-1-en-3-yl)methyl)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-2'-(ethoxymethyl)-2-biphenylsulfonamide"", ""4'-((2-butyl-4-oxo-1,3-diazaspiro(4.4)non-1-en-3-yl)methyl)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-2'-(ethoxymethyl)biphenyl-2-sulfonamide"", 'esparsentan', 'sparsentanum', 'RE 201', 'DARA-a', 'SPARSENTAN [INN]', 'Sparsentan (USAN/INN)', 'Sparsentan(PS433540)', 'SPARSENTAN [WHO-DD]', 'SCHEMBL535109', 'GTPL8448', 'AMY38147', 'BCP23969', 'EX-A3048', 'BDBM50175523', 's6665', 'AKOS040758741', 'CS-7947', 'DB12548', 'SB16876', 'PS-433540;RE-021;DARA', 'AC-35179', 'HY-17621', 'MS-30544', 'NS00070334', 'Sparsentan (PS-433540,RE-021,DARA)', 'D11776', 'F77045', 'A858308', 'L023324', 'Q27088845', ""4''''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-ylmethyl)-2''''-ethoxymethyl-biphenyl-2-sulfonic acid (4,5-dimethyl-isoxazol-3-yl)-amide"", ""4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-ylmethyl)-2''-ethoxymethyl-biphenyl-2-sulfonic acid (4,5-dimethyl-isoxazol-3-yl)-amide"", ""4'-((2-BUTYL-4-OXO-1,3-DIAZASPIRO(4.4)NON-1-EN-3-YL)METHYI)-N-(4,5- DIMETHYLISOXAZOL-3-YL)-2'-(ETHOXYMETHYL)BIPHENYL-2-SULFONAMIDE"", ""4'-((2-BUTYL-4-OXO-1,3-DIAZASPIRO(4.4)NON-1-EN-3-YL)METHYI)-N-(4,5-DIMETHYLISOXAZOL-3-YL)-2'-(ETHOXYMETHYL)BIPHENYL-2-SULFONAMIDE"", 'RE-021; DARA-a', 'sparsentan', 'Sparsentan', '254740-64-2']"	592.271941	5.451960000000006	both	mcebio	pluskal_mce_1D3_H21_id
VTCDZPUMZAZMSB-UHFFFAOYSA-N	VTCDZPUMZAZMSB	COc1cc(O)cc(OC)c1OC	COc1cc(O)cc(OC)c1OC	3,4,5-Trimethoxyphenol	"['3,4,5-Trimethoxyphenol', 'Antiarol', '642-71-7', 'Phenol, 3,4,5-trimethoxy-', 'MFCD00008389', 'CHEBI:2760', 'WXG8D4R582', '3,4,5-TRIMETHOXY PHENOL', 'EINECS 211-387-2', 'Spectrum_000525', 'SpecPlus_000623', 'AI3-38432', 'Spectrum3_001208', 'Spectrum4_001487', 'Spectrum5_000193', '3,4,5-trirnethoxyphenol', '3,4,5-trimethoxy-phenol', 'UNII-WXG8D4R582', 'BSPBio_002596', 'KBioGR_002093', 'KBioSS_001005', 'SPECTRUM200110', 'DivK1c_006719', 'SCHEMBL210578', 'CHEMBL1319047', 'KBio1_001663', 'KBio2_001005', 'KBio2_003573', 'KBio2_006141', 'KBio3_002096', '3,4,5-Trimethoxyphenol, 97%', '3,4,5-trimethoxyphenol;Antiarol', 'DTXSID20214405', 'TRIMETHOXYPHENOL, 3,4,5-', 's4936', ""3',4',5'-TRIMETHOXYPHENOL"", 'AKOS005258271', 'AC-5984', 'CCG-214337', 'CS-W017005', 'GF-0143', 'HY-W016289', 'NCGC00095916-01', 'NCGC00095916-02', 'SY061990', 'DB-054637', 'NS00021306', 'EN300-80256', 'A834698', 'SR-05000002420', 'SR-05000002420-1', 'W-104852', 'BRD-K28698314-001-01-3', 'BRD-K28698314-001-02-1', 'Q27105809', 'Z1219738605', 'InChI=1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H', '1,3,5-trimethoxyphenol', '3,4,5-?Trimethoxyphenol', 'FT-0614170', 'FT-0614171', '3,4,5-Trimethoxyphenol', 'Antiarol', '642-71-7']"	184.073559	-0.43164	missing	mcebio	pluskal_mce_1D3_H21_id
IQFYYKKMVGJFEH-CSMHCCOUSA-N	IQFYYKKMVGJFEH	Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O	Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	Telbivudine	"['Telbivudine', '3424-98-4', ""2'-Deoxy-L-thymidine"", 'Epavudine', 'L-Thymidine', 'beta-L-Thymidine', 'L-dT', 'Telbivudin', 'Sebivo', 'Tyzeka', 'L-Deoxythymidine', 'NV-02B', 'LDT600', ""beta-L-2'-Deoxythymidine"", 'LdT', 'LDT-600', 'NV 02B', 'CHEBI:63624', 'UNII-2OC4HKD3SF', '2OC4HKD3SF', '1-(2-Deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-((2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-(2-deoxy-beta-L-ribofuranosyl)-5-methyluracil', 'DTXSID30187813', 'MFCD02683612', 'Thymine, 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-', 'Telbivudine [USAN]', 'TELBIVUDINE (MART.)', 'TELBIVUDINE [MART.]', '1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'NB 02B', 'LLT', 'Tyzeka (TN)', ""beta L 2' Deoxythymidine"", 'Telbivudine (USAN/INN)', 'telbivudinum', 'Telbivudina', '1-beta-l-ribofuranosylthymine', 'Telbivudine [USAN:INN:BAN]', '1-(2-Deoxy-beta-L-erythropentafuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione', '1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', 'TELBIVUDINE [MI]', 'TELBIVUDINE [INN]', 'TELBIVUDINE [VANDF]', 'TELBIVUDINE [WHO-DD]', 'SCHEMBL124279', 'Telbivudine (Sebivo, Tyzeka)', 'TELBIVUDINE [EMA EPAR]', 'CHEMBL374731', 'Epavudine;L-Thymidine;NV 02B', 'Telbivudine, >=98% (HPLC)', 'DTXCID90110304', 'J05AF11', 'TELBIVUDINE [ORANGE BOOK]', 'IQFYYKKMVGJFEH-CSMHCCOUSA-N', 'AMY23971', 'HY-B0017', 'BDBM50088372', 's1651', 'AKOS025117349', 'AC-5632', 'CCG-266887', 'CS-1934', 'DB01265', '1-(2-Deoxy-beta-L-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-Pyrimidinedione', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-b-L-erythro-pentofuranosyl)-5-methyl-', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methyl-', 'NCGC00346560-01', 'NCGC00346560-06', 'NCGC00346560-12', '1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', 'AS-35209', 'BP-58605', 'NS00001939', 'SW220236-1', 'D06675', 'EN300-123027', 'AB01274717-01', 'AB01274717_02', 'Q413621', 'BRD-K15976406-001-01-7', 'Thymine, 1-(2-deoxy-.beta.-L-erythro-pentofuranosyl)-', 'Z1546610488', '1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', '2,4(1H,3H)-PYRIMIDINEDIONE,1-(2-DEOXY-.BETA.-L-ERYTHRO-PENTOFURANOSYL)-5-METHYL-', '2,4(1H,3H)-PYRIMIDINEDIONE,1-(2-DEOXY-beta-L-ERYTHRO-PENTOFURANOSYL)-5-METHYL-', '1-((2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '26879-47-0', ""b-L-2'-deoxy-thymidine"", '1-[(2s,4r,5s)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione', 'Epavudine; L-Thymidine; NV 02B', 'Telbivudine', 'Telbivudine', '3424-98-4']"	242.090272	0.2307899999999997	missing	mcebio	pluskal_mce_1D3_H21_id
VHKBTPQDHDSBSP-UHFFFAOYSA-N	VHKBTPQDHDSBSP	COc1cc(OC)cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1	COc1cc(OC)cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1	944261-79-4	['944261-79-4', 'A-803467', '5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide', 'A 803467', '5-(4-CHLOROPHENYL)-N-(3,5-DIMETHOXYPHENYL)-2-FURANCARBOXAMIDE', 'A803467', 'CHEMBL250699', 'MFCD10574689', '339LBH1395', '944261-74-9', '2-Furancarboxamide, 5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)-', '5-(4-chlorophenyl)-~{N}-(3,5-dimethoxyphenyl)furan-2-carboxamide', 'UNII-339LBH1395', '95T', 'MLS006011118', 'GTPL5734', 'SCHEMBL9275137', 'DTXSID90241480', 'EX-A083', 'HMS3656L08', 'HMS3742E19', 'HMS3884N16', '2-Furancarboxamide,5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)-', '5-4(-Chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide', 'BCP04519', 'BDBM50212239', 'HB1007', 's2785', 'AKOS024457363', 'BCP9000209', 'CCG-268128', 'CS-0748', 'SB19562', 'NCGC00346700-01', 'AC-35826', 'AS-55982', 'HY-11079', 'SMR004702899', 'BCP0726000063', 'DB-079877', 'SW220277-1', 'A-803467, >=98% (HPLC)', 'A847273', 'J-516232', 'Q27074084', '5-(4-Chlorophenyl)-furan-2-carboxylic acid 3,5 -dimethoxyphenylamide', '5-(4-Chlorophenyl)-furan-2-carboxylic acid 3,5 -dimethoxyphenylamide;A 803467', 'FT-0664869', 'EC-000.2378', '5-(4-Chlorophenyl)-N-(3,5-dimethoxyphenyl)-', '5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)-2-furamide', '5-(4-Chlorophenyl)-N-(3,5-dimethoxyphenyl)- 2-furancarboxamide.', '944261-79-4', 'A-803467', '944261-79-4']	357.076786	3.129340000000001	both	mcebio	pluskal_mce_1D3_H22_id
VEXAKEBSBMAIOB-DHZHZOJOSA-N	VEXAKEBSBMAIOB	COC(=O)C(C#N)=Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1	COC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1	292053-42-0	['292053-42-0', 'CCI-006', 'Methyl 2-cyano-3-(5-(4-sulfamoylphenyl)furan-2-yl)acrylate', 'Methyl2-cyano-3-(5-(4-sulfamoylphenyl)furan-2-yl)acrylate', 'methyl (E)-2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enoate', 'SR-01000029822', 'MLS000773702', 'CHEMBL1470936', 'HMS2758E05', 'MFCD01847328', 'AKOS001022806', 'BS-16802', 'SMR000364413', 'BIM-0032378.P001', 'HY-114410', 'CS-0084979', 'D81511', 'SR-01000029822-1', 'SR-01000029822-2', 'Z44298305', 'Methyl (E)-2-cyano-3-(5-(4-sulfamoylphenyl)furan-2-yl)acrylate', 'methyl (2E)-3-{5-[4-(aminosulfonyl)phenyl]-2-furyl}-2-cyano-2-propenoate', '292053-42-0', 'CCI-006', '292053-42-0']	332.046692	1.13124	negative	mcebio	pluskal_mce_1D3_H22_id
WJDMCXSGUCNRPZ-UHFFFAOYSA-N	WJDMCXSGUCNRPZ	CC(C)(Oc1ccc(NC(=O)Nc2c(Cl)cc(Cc3cc(Cl)c(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O	CC(C)(Oc1ccc(NC(=O)Nc2c(Cl)cc(Cc3cc(Cl)c(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O	245075-84-7	"['245075-84-7', 'LR-90', ""2,2'-(4,4'-(4,4'-methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid)"", 'lR90', 'PJ8V885848', ""2,2'-((((((methylenebis(2-chloro-4,1-phenylene))bis(azanediyl))bis(carbonyl))bis(azanediyl))bis(4,1-phenylene))bis(oxy))bis(2-methylpropanoic acid)"", ""2,2'-(Methylenebis((2-chloro-4,1-phenylene)iminocarbonylimino-4,1-phenyleneoxy))bis(2-methylpropanoic acid)"", '2-[4-[[4-[[4-[[4-(2-Carboxypropan-2-yloxy)phenyl]carbamoylamino]-3-chlorophenyl]methyl]-2-chlorophenyl]carbamoylamino]phenoxy]-2-methylpropanoic acid', ""Propanoic acid, 2,2'-(methylenebis((2-chloro-4,1-phenylene)iminocarbonylimino-4,1-phenyleneoxy))bis(2-methyl-"", 'UNII-PJ8V885848', 'LR 90;LR90', 'BCP33770', 'CS-M0920', 'EX-A3319', 'LR-90?', 'AKOS037649828', 'AC-35655', 'CS-13737', 'HY-76383', '2,2-[Methylenebis[(2-chloro-4,1-phenylene)iminocarbonylimino-4,1-phenyleneoxy]]bis[2-methylpropanoic acid]', '2,2-[Methylenebis[(2-chloro-4,1-phenylene)iminocarbonylimino-4,1-phenyleneoxy]]bis[2-methylpropanoicacid]', '245075-84-7', 'LR-90', '245075-84-7']"	708.175369	5.799520000000004	both	mcebio	pluskal_mce_1D3_H22_id
XTKDQPFUOFAMRL-UHFFFAOYSA-N	XTKDQPFUOFAMRL	CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2	CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2	7ACC2	['7ACC2', '1472624-85-3', '7-(Benzyl(methyl)amino)-2-oxo-2H-chromene-3-carboxylic acid', '7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid', '7-ACC2', 'compound 19 [PMID: 24095010]', 'CHEMBL2442509', '2H-1-Benzopyran-3-carboxylic acid, 7-[methyl(phenylmethyl)amino]-2-oxo-', '7-[methyl-(phenylmethyl)amino]-2-oxidanylidene-chromene-3-carboxylic acid', '7ACC 2', '7ACC2?', 'GTPL8818', 'SCHEMBL16397517', 'EX-A522', 'XTKDQPFUOFAMRL-UHFFFAOYSA-N', 'BCP11646', 'HY-D0713', 'XIC62485', 'BDBM50442711', 'MFCD28167835', 's6732', 'AKOS026750200', 'CS-3441', 'BS-15805', 'A884445', 'J-690189', 'Q27076338', '7-[methyl(phenylmethyl)amino]-2-oxo-2H-1-benzopyran-3-carboxylic acid', 'G5L', 'FT-0700209', '2-Oxo-7-(methylbenzylamino)-2H-1-benzopyran-3-carboxylic acid', '7ACC2', '7ACC2', '1472624-85-3']	309.100108	3.109040000000001	positive	mcebio	pluskal_mce_1D3_H22_id
WPSYTTKBGAZSCX-UHFFFAOYSA-N	WPSYTTKBGAZSCX	CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1	CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1	Clofilium	['Clofilium', '68379-02-2', '4-(4-chlorophenyl)butyl-diethyl-heptylazanium', '4-Chloro-N,N-diethyl-N-heptylbenzenebutanaminium', 'Clofilium ion', 'Clofilium cation', 'CHEMBL9484', 'Benzenebutanaminium, 4-chloro-N,N-diethyl-N-heptyl-', 'CHEBI:34649', '847G178BMC', 'MLS002154263', 'GNF-Pf-3889', 'AC1L1EHQ', 'SMR001233522', 'UNII-847G178BMC', '4-(4-chlorophenyl)butyl-diethyl-heptylazanium;4-methylbenzenesulfonate', 'Prestwick1_000319', 'Prestwick2_000319', 'Prestwick3_000319', 'BSPBio_000318', 'SCHEMBL157537', 'SPBio_002537', 'BPBio1_000350', 'cid_175533', 'GTPL2507', 'DTXSID9048568', 'BDBM89440', 'NCGC00168464-01', 'NCGC00168464-02', 'NS00015390', '4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium', 'benzenebutanaminium, 4-chloro-n,n-diethyl-n-heptyl', 'Q5134881', '(4-(P-CHLOROPHENYL)BUTYL)DIETHYLHEPTYLAMMONIUM', '4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium;tosylate', 'N-(4-(4-Chlorophenyl)butyl)-N,N-diethylheptan-1-aminium', '4-(4-chlorophenyl)butyl-diethyl-heptyl-azanium;4-methylbenzenesulfonate', '4-(4-chlorophenyl)butyl-diethyl-heptylammonium;4-methylbenzenesulfonate', '92953-10-1', 'Clofilium tosylate', 'N-(4-(4-Chlorophenyl)butyl)-N,N-diethylheptan-1-aminium 4-methylbenzenesulfonate', 'DTXSID7045601', '13ZVF1051K', 'NCGC00017142-01', 'CAS-92953-10-1', 'DTXCID5025601', '4-Chloro-N,N-Diethyl-N-Heptyl-Benzenebutanaminiusaltwith4-Methylbenzenes', 'UNII-13ZVF1051K', 'Prestwick_682', 'MFCD00069233', 'CLOFILIUM TOSILATE', 'Benzenebutanaminium, 4-chloro-N,N-diethyl-N-heptyl-, salt with 4-methylbenzenesulfonicacid (1:1)', 'SCHEMBL467251', 'CHEMBL598270', 'Clofilium tosylate, >97%, solid', 'HMS1568P20', 'HMS2095P20', 'HMS2234L09', 'HMS3374A08', 'HMS3712P20', 'BCP08356', 'CS-D0394', 'Tox21_110799', 'AKOS024257841', 'Tox21_110799_1', 'CCG-220319', 'NCGC00168464-04', 'AS-30960', 'HY-33350', 'FT-0747981', 'SR-01000838821', 'A1-01947', 'SR-01000838821-2', 'Q27251555', 'BENZENEBUTANAMINIUM, 4-CHLORO-N,N-DIETHYL-N-HEPTYL-, TOSILATE', 'BENZENEBUTANAMINIUM, 4-CHLORO-N,N-DIETHYL-N-HEPTYL-, TOSYLATE', 'Clofilium', 'Clofilium tosylate', '92953-10-1']	338.260904	6.434990000000008	positive	mcebio	pluskal_mce_1D3_H22_id
XLOXSIKLUAMDGU-RCCKNPSSSA-N	XLOXSIKLUAMDGU	C=CCON=C1c2ccccc2-c2nc(C#N)c(C#N)nc12	C=CCO/N=C1\c2ccccc2-c2nc(C#N)c(C#N)nc12	DUBs-IN-3	['DUBs-IN-3', 'DUB-IN-3', '924296-17-3', 'CHEMBL5202404', '9H-Indeno[1,2-b]pyrazine-2,3-dicarbonitrile, 9-[(2-propen-1-yloxy)imino]-', '(9E)-9-prop-2-enoxyiminoindeno[1,2-b]pyrazine-2,3-dicarbonitrile', 'ZLB29617', 'BDBM50597451', 'HY-50737', 'MS-24100', 'A915749', '9-((Allyloxy)imino)-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile', '9-[(2-propen-1-yloxy)imino]-9H-Indeno[1,2-b]pyrazine-2,3-dicarbonitrile', '9h-indeno[1,2-b]pyrazine-2,3-dicarbonitrile,9-((2-propen-1-yloxy)imino)-', 'DUBs-IN-3', 'DUB-IN-3', '924296-17-3']	287.08071	1.5565	missing	mcebio	pluskal_mce_1D3_H22_id
ASUGUQWIHMTFJL-QGZVFWFLSA-N	ASUGUQWIHMTFJL	CCC(C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F	CC[C@@](C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F	Decernotinib	['Decernotinib', '944842-54-0', 'Adelatinib', 'VX-509', 'Decernotinib (VX-509)', 'VRT-831509', 'Decernotinib(VX-509)', 'VX509', 'MZK2GP0RHK', '(R)-2-((2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide', 'Decernotinib (VX-509,adelatinib)', 'VX 509', '(2R)-2-Methyl-2-((2-(1H-pyrrolo(2,3-b)pyridin-3-yl)pyrimidin- 4-yl)amino)-N-(2,2,2-trifluoroethyl)butanamide', 'Butanamide, 2-methyl-2-((2-(1H-pyrrolo(2,3-b)pyridin-3-yl)-4-pyrimidinyl)amino)-N-(2,2,2-trifluoroethyl)-, (2R)-', '(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide', '(2r)-2-Methyl-2-[[2-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyrimidin-4-Yl]amino]-N-[2,2,2-Tris(Fluoranyl)ethyl]butanamide', '(R)-2-(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-ylamino)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide', 'UNII-MZK2GP0RHK', 'Decernotinib [USAN:INN]', 'VRT 831509', 'Decernotinib,VX-509', 'Decernotinib (USAN/INN)', 'DECERNOTINIB [INN]', 'DECERNOTINIB [USAN]', 'DECERNOTINIB [WHO-DD]', 'GTPL8309', 'SCHEMBL2630387', 'CHEMBL3039513', 'Decernotinib; Adelatinib; VX-509', 'EX-A1580', 'BDBM50021655', 'NSC800088', 's7541', 'AKOS025290739', 'CCG-268552', 'CS-3990', 'DB12566', 'NSC-800088', 'SB16545', 'NCGC00402345-02', 'NCGC00402345-03', 'AC-30939', 'AS-56377', 'HY-12469', 'NS00073132', 'D10585', 'Q27077006', 'N~2~-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide', 'VJK', 'DTXSID70241504', 'MFCD27987896', 'VX-509; VRT-831509', 'Decernotinib', 'Decernotinib', '944842-54-0']	392.157244	2.089949999999999	positive	mcebio	pluskal_mce_1D3_H22_id
GSQHGSRPQHBTTP-UHFFFAOYSA-N	GSQHGSRPQHBTTP	O=C(NCC(=O)N1CCCC1)Nc1cc2ccccc2cc1	O=C(NCC(=O)N1CCCC1)Nc1cc2ccccc2cc1	1624117-53-8	"['1624117-53-8', 'XY1', '1-(naphthalen-2-yl)-3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)urea', '1-(naphthalen-2-yl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea', ""N-2-Naphthalenyl-N'-[2-oxo-2-(1-pyrrolidinyl)ethyl]urea"", 'XY-1', 'CHEMBL4092167', '1-naphthalen-2-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea', 'EX-A785', 'BCP16719', 'ZPC11753', 'MFCD28397755', 'AKOS017213782', 'CS-5371', 'NCGC00387495-01', 'AC-35318', 'BS-15562', 'HY-19714', 'S0184', 'EN300-211000', 'J-690226', 'Z409652006', 'FT-0699837', '1624117-53-8', 'XY1', '1624117-53-8']"	297.147727	1.7746699999999993	both	mcebio	pluskal_mce_1D3_H22_id
FLJOFQUXYAWOPE-UHFFFAOYSA-N	FLJOFQUXYAWOPE	COCCOc1cc2ncnc(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c2c(F)c1	COCCOc1cc2ncnc(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c2c(F)c1	AZD3229	['AZD3229', '2248003-60-1', 'AZD-3229', 'N-[4-[[5-fluoro-7-(2-methoxyethoxy)-4-quinazolinyl]amino]phenyl]-4-(1-methylethyl)-1H-1,2,3-triazole-1-acetamide', '9ZGC48P3RV', 'CHEMBL4216473', '2248003-60-1 (free base)', '1H-1,2,3-Triazole-1-acetamide, N-(4-((5-fluoro-7-(2-methoxyethoxy)-4-quinazolinyl)amino)phenyl)-4-(1-methylethyl)-', 'N-(4-((5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl)amino)phenyl)-2-(4-(propan-2-yl)-1H-(1,2,3)triazol-1-yl)acetamide', 'N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide', 'N-{4-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-2-[4-(propan-2-yl)-1H-1,2,3-triazol-1-yl]acetamide', 'N-(4-{[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-(4-isopropyl-1,2,3-triazol-1-yl)acetamide', 'NB003 FREE BASE', 'UNII-9ZGC48P3RV', 'NB-003 FREE BASE', 'SCHEMBL20546500', 'GTPL12703', 'TQP0910', 'EX-A2637', 'YPD00360', 'BDBM50459416', 'NSC813380', 's8780', 'AKOS037515681', 'NSC-813380', 'MS-28916', 'HY-112802', 'CS-0065717', 'G16506', 'F8H', 'N-(4-((5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl)amino)phenyl)-2-(4-isopropyl-1H-1,2,3-triazol-1-yl)acetamide', '2248003-71-4', 'AZD3229 Tosylate', 'SCHEMBL20547018', 'YPD00371', 'HY-112802A', 'MS-30968', 'CS-0080517', 'A16867', 'N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid', 'AZD3229', 'AZD3229 Tosylate', '2248003-71-4']	479.208116	1.80393	both	mcebio	pluskal_mce_1D3_H22_id
GZNAFYJQMXPVSY-UHFFFAOYSA-N	GZNAFYJQMXPVSY	Cc1cc(-c2cc(C)c(NCCCS(=O)(=O)O)c(C)c2)cc(C)c1N	Cc1cc(-c2cc(C)c(NCCCS(=O)(=O)O)c(C)c2)cc(C)c1N	TMB-PS	"['TMB-PS', '102062-36-2', ""N-(3-Sulfopropyl)-3,3',5,5'-tetramethylbenzidine sodium salt"", ""1-Propanesulfonic acid, 3-[(4'-amino-3,3',5,5'-tetramethyl[1,1'-biphenyl]-4-yl)amino]-"", '3-[4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylanilino]propane-1-sulfonic acid', ""3-((4'-Amino-3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4-yl)amino)propane-1-sulfonic acid"", ""3-({4'-amino-3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4-yl}amino)propane-1-sulfonic acid"", 'TMB-PS Robiot', 'SCHEMBL574723', 's5283', 'AKOS015914143', 'CCG-268200', 'AS-75835', 'HY-15931', 'F85025', 'A919996', ""N-(3-sulfopropyl)3,3',5,5'-tetramethyl-benzidine"", ""N-(3-Sulfopropyl)-3,3',5,5'-tetramethylbenzidine sodium salt (TMB-PS)"", '3-{[4-(4-AMINO-3,5-DIMETHYLPHENYL)-2,6-DIMETHYLPHENYL]AMINO}PROPANE-1-SULFONIC ACID', ""n-(3-sulfopropyl)-3,3',5,5'-tetramethylbenzidine"", '3-((4-Amino-3,3,5,5-tetramethyl-[1,1-biphenyl]-4-yl)amino)propane-1-sulfonic acid', 'TMBZ-PS', 'TMB-PS', 'TMB-PS', '102062-36-2']"	362.166414	2.4992	both	mcebio	pluskal_mce_1D3_H22_id
GHXZTYHSJHQHIJ-UHFFFAOYSA-N	GHXZTYHSJHQHIJ	NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1	NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1	55-56-1	"['55-56-1', 'Chlorhexidine Base', 'Chlorohexidine', 'Nolvasan', 'MFCD00009673', '(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine', 'Epitope ID:115577', 'HMS3373P16', 'AKOS026749998', 'NCGC00016246-12', '2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine', 'SY066631', 'FT-0602988', 'NS00003107', 'D78200', 'Q15646788', 'Chlorhexidine', 'Rotersept', 'Fimeil', 'Hexadol', 'Soretol', 'Chlorhexidin', 'Chlorhexidinum', 'Cloresidina [DCIT]', 'Chlorhexidin [Czech]', 'Chlorhexidinum [INN-Latin]', 'Clorhexidina [INN-Spanish]', 'Merfen-incolore', 'Hibistat', 'Chlorhexadine', 'Dentisept', '1,6-Bis(p-chlorophenyldiguanido)hexane', ""1,6-Di(4'-chlorophenyldiguanido)hexane"", '1,6-Bis(5-(p-chlorophenyl)biguandino)hexane', 'Tubulicid', 'Chlorhexidine (INN)', ""1,1'-Hexamethylenebis(5-(p-chlorophenyl)biguanide)"", ""1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide)"", ""2,4,11,13-Tetraazatetradecanediimidamide, N,N''-bis(4-chlorophenyl)-3,12-diimino-"", 'Sterilon', 'CHEMBL790', 'R4KO0DY52L', 'MLS001332388', 'CHEBI:3614', 'Cloresidina', 'Clorhexidina', 'DTXSID2033314', '56-95-1', 'Chlorhexidine-d8 Dihydrochloride', ""Biguanide, 1,1'-hexamethylenebis(5-(p-chlorophenyl)-"", 'CAS-55-56-1', 'NCGC00016246-03', 'SMR000857146', 'Sterido', 'Savlon babycare', 'CHLORHEXIDINE [INN]', ""N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]"", ""N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide"", 'Chlorhexidine [INN:BAN]', 'DTXCID0013314', 'Chlorhexidine dihydrochloride', 'MLS001304094', '1-(4-chlorophenyl)-3-[N-[6-[[N-[N-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]hexyl]carbamimidoyl]guanidine', 'N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide', 'CCRIS 9230', '1246816-96-5', 'HSDB 7196', 'Merfen-incolore (TN)', 'SR-01000799135', 'Nolvasan (*Diacetate*)', ""1,1'-hexamethylenebis[5-(p-chlorophenyl)biguanide]"", 'SMR000718621', 'EINECS 200-238-7', 'UNII-R4KO0DY52L', 'Lisium (*Dihydrochloride*)', 'BRN 2826432', '1,6-Di(N-p-chlorophenyldiguanido)hexane', 'Dentisept [veterinary] (TN)', 'Prestwick_53', 'Chlorhexidine (1)', 'Hibidil (Salt/Mix)', 'Hibisol (Salt/Mix)', 'Hibitane (Salt/Mix)', 'Hibiscrub (Salt/Mix)', 'Hibispray (Salt/Mix)', 'NSC526936', 'Spectrum_000237', 'Savloclens (Salt/Mix)', '3697-42-5', 'Prestwick0_000143', 'Prestwick1_000143', 'Prestwick2_000143', 'Prestwick3_000143', 'Spectrum2_000135', 'Spectrum3_000339', 'Spectrum4_000277', 'Spectrum5_001322', 'CHLORHEXIDINE [MI]', 'Hexamethylenebis(5-(4-chlorophenyl)biguanide)', 'EC 200-238-7', 'SCHEMBL3984', 'CHLORHEXIDINE [HSDB]', 'CHLORHEXIDINE [INCI]', 'Chlorhexidine, >=99.5%', 'BSPBio_000246', 'BSPBio_001977', 'CHLORHEXIDINE [VANDF]', 'KBioGR_000774', 'KBioSS_000717', '4-12-00-01201 (Beilstein Handbook Reference)', 'MLS001332387', 'MLS002154209', 'CHLORHEXIDINE [MART.]', 'DivK1c_000761', 'SPBio_000210', 'SPBio_002185', 'CHLORHEXIDINE [USP-RS]', 'CHLORHEXIDINE [WHO-DD]', 'BPBio1_000272', 'BDBM51937', 'BDBM64773', 'cid_9552079', 'KBio1_000761', 'KBio2_000717', 'KBio2_003285', 'KBio2_005853', 'KBio3_001197', 'cid_12303047', 'NINDS_000761', 'REGID_for_CID_9552079', 'BDBM152706', 'HMS1568M08', 'HMS2095M08', 'HMS2233B16', 'HMS3712M08', 'HY-B1248', 'Tox21_110325', 'Tox21_201404', 'Tox21_303445', 'BDBM50170723', 's5397', 'STK089248', 'AKOS005394319', 'Tox21_110325_1', 'CCG-220143', 'CS-4958', 'DB00878', ""2,4,11,13-Tetraazatetradecanediimidamide, N,N'-bis(4-chlorophenyl)-3,12-diimino-"", 'IDI1_000761', ""N,N''''-hexane-1,6-diylbis[N'-(4-chlorophenyl)(imidodicarbonimidic diamide)]"", ""N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradeca- nediimidamide"", 'QTL1_000020', 'NCGC00016246-01', 'NCGC00016246-02', 'NCGC00016246-04', 'NCGC00016246-05', 'NCGC00016246-06', 'NCGC00016246-07', 'NCGC00016246-09', 'NCGC00016246-13', 'NCGC00016246-21', 'NCGC00091025-01', 'NCGC00091025-02', 'NCGC00091025-04', 'NCGC00247766-01', 'NCGC00257242-01', 'NCGC00258955-01', '(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine', 'AS-12648', '1,6-Di(N-p-chlorophenylbiguanidino)hexane', 'Chlorhexidine, purum, >=99.0% (HPLC)', 'SBI-0051301.P003', 'AB00053427', 'C06902', 'D07668', 'AB00053427-24', 'AB00053427-28', 'AB00053427_29', 'A830704', 'EN300-19626171', 'Q-200828', 'SR-01000799135-5', ""1,1''-Hexamethylene bis(5-(p-chlorophenyl)biguanide)"", 'BRD-K52256627-300-03-3', 'BRD-K52256627-300-05-8', 'SR-01000799135-10', 'SR-01000799135-11', 'Chlorhexidine, European Pharmacopoeia (EP) Reference Standard', 'Chlorhexidine, United States Pharmacopeia (USP) Reference Standard', '2,4,11,13-Tetraazatetradecanediimidamide, N1,N14-bis(4-chlorophenyl)-3,12-diimino-', 'Chlorhexidine, Pharmaceutical Secondary Standard; Certified Reference Material', ""N'',N''''''''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]"", ""N,N''-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide"", '(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;hydrochloride', '(1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine', '(1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine;hydrochloride', '2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine', '2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine;hydrochloride', ""N-(4-chlorophenyl)-1-{N'-[6-(N-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}amino)hexyl]carbamimidamido}methanimidamide"", '55-56-1', 'Chlorhexidine', '55-56-1']"	504.203196	2.5753800000000027	missing	mcebio	pluskal_mce_1D3_H23_id
ZCJYUTQZBAIHBS-UHFFFAOYSA-N	ZCJYUTQZBAIHBS	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1	FENTICONAZOLE	['FENTICONAZOLE', '72479-26-6', '1-(2-(2,4-Dichlorophenyl)-2-((4-(phenylthio)benzyl)oxy)ethyl)-1H-imidazole', '1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole', '1-[2-(2,4-Dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]-1H-imidazole', 'Fenticonazole Nitrate-d9', 'QG05NRB077', 'DTXSID7057812', 'CHEBI:83602', 'Fenticonazole (INN)', 'Fenticonazol', 'Fenticonazolum', 'FENTICONAZOLE [INN]', 'Fenticonazole 13C6, d2', 'Fenticonazole [INN:BAN]', '1-[2-(2,4-Dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1H-imidazole', 'Fenticonazol [INN-Spanish]', 'Fenticonazolum [INN-Latin]', 'UNII-QG05NRB077', 'FENTICONAZOLE [MI]', 'SCHEMBL147157', 'FENTICONAZOLE [WHO-DD]', 'CHEMBL1651990', 'DTXCID8031601', 'ZCJYUTQZBAIHBS-UHFFFAOYSA-N', 'AMY32525', 'XCA47926', 'Tox21_113832', 'MFCD00865611', 'AKOS015897483', 'DB13434', 'FD16004', 'HY-W115276', '1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((4-(phenylthio)phenyl)methoxy)ethyl)-', 'NCGC00253713-01', 'NCGC00253713-02', 'AC-15958', 'AS-48904', 'CAS-72479-26-6', 'A9423', 'CS-0172951', 'FT-0660865', 'NS00003631', 'D02582', 'AB01566883_01', 'Q3068413', '1-(3-(5-Nitrofuran-2-yl)-1H-1,2,4-triazol-1-yl)ethanone', '1-(2-(2,4-dichlorophenyl)-2-(4-(phenylthio)benzyloxy)ethyl)-1H-imidazole', '1-(2-(4-(phenylthio)benzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '(+/-)-1-(2,4-DICHLORO-.BETA.-((P-(PHENYLTHIO)BENZYL)OXY)PHENETHYL)IMIDAZOLE', '1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole', '1H-IMIDAZOLE, 1-(2-(2,4-DICHLOROPHENYL)-2-((4-(PHENYLTHIO)PHENYL)METHOXY)ETHYL)-, (+/-)-', 'ACT06284', 'STL452902', '73151-29-8', 'Fenticonazole (Nitrate)', 'FENTICONAZOLE NITRATE', 'Lomexin', 'Falvin', 'Fenticonazole mononitrate', 'REC 15/1476', 'Fenticonazole nitrate [USAN]', 'Rec 15-1476', '8V4JGC8YRF', '1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid', 'CHEBI:83606', 'alpha-(2,4-Dichlorophenyl)-beta,N-imidazolylethyl-4-phenylthiobenzyl ether nitrate', '(+-)-1-(2,4-Dichloro-beta-((p-(phenylthio)benzyl)oxy)phenethyl)imidazole mononitrate', '1-(2-(2,4-dichlorophenyl)-2-((4-(phenylthio)benzyl)oxy)ethyl)-1H-imidazole nitrate', 'Fenticonazole nitrate (USAN)', 'Fenticonazole nitrate 100 microg/mL in Acetonitrile', 'Lomexin Nitrate', 'EINECS 277-302-6', 'UNII-8V4JGC8YRF', 'Gynoxin', 'Fenticonazolnitrat', 'Lomexin (TN)', 'TX 15338', '1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole; nitric acid', 'Rec-151476B free base', 'SCHEMBL362708', 'CHEMBL2107703', 'DTXSID30993890', 'Rec-151476', 'BCPP000232', 'HMS3655J11', 'BCP26349', 'HY-B0359', 'AC-426', 'MFCD00941391', 's2031', 'FENTICONAZOLE MONONITRATE [MI]', 'FENTICONAZOLE NITRATE [MART.]', 'AKOS015855521', 'FENTICONAZOLE NITRATE [WHO-DD]', 'BCP9000681', 'CCG-269839', '1-(2-(2,4-Dichlorophenyl)-2-((4-(phenylthio)phenyl)methoxy)ethyl)-1H-imidazolium nitrate', '1-(2-(2,4-dichlorophenyl)-2-((4-phenylsulfanylphenyl)methoxy)ethyl)imidazole nitrate', 'Imidazole, 1-(2,4-dichloro-beta-(p-(phenylthio)benzyloxy)phenethyl)-, nitrate', 'REC-15/1476', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((4-(phenylthio)phenyl)methoxy)ethyl)-, (+-)-, mononitrate', 'AS-18687', '2,2,3,3,4,5-HEXACHLOROBIPHENYL', 'FENTICONAZOLE NITRATE [EP MONOGRAPH]', 'F1008', 'FT-0630820', 'FT-0654253', 'SW219219-1', 'D02583', 'A837734', 'Q27157007', '1-(2-(2,4-dichlorophenyl)-2-(4-(phenylthio)benzyloxy)ethyl)-1H-imidazole nitrate', '1-[2-(2,4-dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]imidazole; nitric acid', '(+/-)-1-(2,4-DICHLORO-.BETA.-((P-(PHENYLTHIO)BENZYL)OXY)PHENETHYL)IMIDAZOLE MONONITRATE', '1H-IMIDAZOLE, 1-(2-(2,4-DICHLOROPHENYL)-2-((4-(PHENYLTHIO)PHENYL)METHOXY)ETHYL)-, (+/-)-, MONONITRATE', 'Nitric acid--1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1H-imidazole (1/1)', 'rac-1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole nitrate', 'FENTICONAZOLE', 'Fenticonazole (Nitrate)', '73151-29-8']	454.06734	6.973760000000006	positive	mcebio	pluskal_mce_1D3_H23_id
AHEWZZJEDQVLOP-UHFFFAOYSA-N	AHEWZZJEDQVLOP	Cc1c(C)n2c(CBr)c(C)c(=O)n2c1=O	Cc1c(C)n2c(CBr)c(C)c(=O)n2c1=O	Monobromobimane	['Monobromobimane', 'Bromobimane', '71418-44-5', 'MBBR', 'Thiolyte MB', 'Bimane monobromide', 'CHEBI:62825', 'V23UK0CYXL', '7-(bromomethyl)-1,2,6-trimethylpyrazolo[1,2-a]pyrazole-3,5-dione', '3-(Bromomethyl)-2,5,6-trimethylpyrazolo[1,2-a]pyrazole-1,7-dione', 'MFCD00036951', 'NSC-608544', '1H,7H-Pyrazolo(1,2-a)pyrazole-1,7-dione, 3-(bromomethyl)-2,5,6-trimethyl-', '3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione', '3-(Bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo(1,2-a)pyrazole-1,7-dione', 'UNII-V23UK0CYXL', 'monobromo-bimane', 'Bromobimane, >=97%', 'Epitope ID:153547', 'SCHEMBL152679', '9,methyl)(methyl,methyl)bimane', 'CHEMBL1649730', 'DTXSID70221609', 'NSC608544', 'AKOS030242700', 'CS-7526', 'AS-56313', 'HY-100041', 'B4220', 'NS00120077', 'D89056', 'Q4973726', 'Bromobimane, BioReagent, suitable for fluorescence, >=95% (HPCE)', '1H,7H-Pyrazolo[1,2-a]pyrazole-1,7-dione,3-(bromomethyl)-2,5,6-trimethyl-', 'FT-0628974', 'EC-000.2539', '3-(bromomethyl)-2,5,6-trimethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione', 'Monobromobimane', 'Bromobimane', '71418-44-5']	270.00039	2.5981000000000014	missing	mcebio	pluskal_mce_1D3_H23_id
SJJCQDRGABAVBB-UHFFFAOYSA-N	SJJCQDRGABAVBB	O=C(O)c1c(O)c2ccccc2cc1	O=C(O)c1c(O)c2ccccc2cc1	1-Hydroxy-2-naphthoic acid	['1-Hydroxy-2-naphthoic acid', '86-48-6', '1-hydroxynaphthalene-2-carboxylic acid', '1-Naphthol-2-carboxylic acid', '2-Carboxy-1-naphthol', '2-Naphthalenecarboxylic acid, 1-hydroxy-', '1-Hydroxy-2-naphthoate', '1-HYDROXY-2-NAPHTHALENECARBOXYLIC ACID', '2-Naphthoic acid, 1-hydroxy-', '1-Hydroxy-2-naphthoicacid', 'CARBOXYNAPHTHOL', 'MFCD00003960', 'alpha-Hydroxynaphthoic acid', 'CHEMBL229299', 'U8LZ3R07L8', 'CHEBI:36108', 'NSC-3717', 'Xinafoic acid', 'UNII-U8LZ3R07L8', '1HN', 'NSC 3717', 'EINECS 201-674-0', 'LDHA Inhibitor, 5', 'AI3-28524', 'bmse000689', '1-HYDROXY-NAPHTHALENE-2-CARBOXYLIC ACID', 'C03203', 'Oprea1_291089', 'SCHEMBL25244', '.alpha.-Hydroxynaphthoic acid', '1 -hydroxy-2-naphthoic acid', 'DTXSID5058937', 'NSC3717', '1-hydroxynaphthalene-2-carboxylate', 'HMS1719F05', 'hydroxynaphthalene-2-carboxylic acid', 'BBL027444', 'BDBM50219487', 's6364', 'STL373496', 'AKOS001080081', 'CS-W016819', 'FS-3779', 'HY-W016103', '1-hydroxy-2-naphthalene carboxylic acid', '1-Hydroxynaphthalenecarboxylic acid-(2)', '1-oxidanylnaphthalene-2-carboxylic acid', '1-HYDROXY-2-NAPHTHOIC ACID [MI]', '1-Hydroxy-2-naphthoic acid, >=97.0%', 'AC-13237', 'BP-12641', 'SY007524', 'DB-056929', 'H0279', 'H0796', 'NS00022846', 'EN300-16632', 'D70638', 'A841684', 'W-104066', 'Q27104334', 'Z56347239', 'F2191-0001', 'InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14', '7-Naphthol-2-carboxaldehyde', 'FT-0607923', '1-Hydroxy-2-naphthoic acid', '1-Hydroxy-2-naphthoic acid', '86-48-6']	188.047344	1.2980599999999998	negative	mcebio	pluskal_mce_1D3_H23_id
YOLKEKNTCBWPSD-VOMDNODZSA-N	YOLKEKNTCBWPSD	O=C1C(=Cc2cc(Br)c(O)cc2)CCCC1=Cc1cc(Br)c(O)cc1	O=C1/C(=C/c2cc(Br)c(O)cc2)CCC/C1=C\c1cc(Br)c(O)cc1	Histone Acetyltransferase Inhibitor II	['Histone Acetyltransferase Inhibitor II', '932749-62-7', 'HAT Inhibitor II', 'CHEMBL222328', 'trans-2,6-Bis(3-bromo-4-hydroxybenzylidene)cyclohexanone', '(2E,6E)-2,6-BIS[(3-BROMO-4-HYDROXYPHENYL)METHYLIDENE]CYCLOHEXAN-1-ONE', '2,6-Bis(3-bromo-4-hydroxybenzylidene)cyclohexan-1-one', 'histoneacetyltransferaseinhibitorii', 'HAT Inhibitor II?', '2,6-bis(3-bromo-4-hydroxybenzylidene)cyclohexanone', 'SCHEMBL23682994', 'EX-A7272', 'BDBM50207586', 'MFCD11655778', 's1161', 'AKOS027338669', 'Histone?Acetyltransferase?Inhibitor?II', 'CS-5959', 'AS-35121', 'HY-100734', '2,6-Bis-(3-bromo-4-hydroxybenzylidene)cyclohexanone', '2,6-Bis[(3-bromo-4-hydroxyphenyl)methylene]cyclohexanone', 'Histone Acetyltransferase Inhibitor II', 'Histone Acetyltransferase Inhibitor II', '932749-62-7']	461.946619	4.808560000000003	both	mcebio	pluskal_mce_1D3_H23_id
DJDSLBVSSOQSLW-UHFFFAOYSA-N	DJDSLBVSSOQSLW	CCCCC(CC)COC(=O)c1ccccc1C(=O)O	CCCCC(CC)COC(=O)c1ccccc1C(=O)O	4376-20-9	['4376-20-9', '2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid', 'Mehp', 'Mono(2-ethylhexyl) phthalate', '2-Ethylhexyl hydrogen phthalate', 'Mono(2-ethylhexyl)phthalate', 'PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER', 'MONO-2-ETHYLHEXYL PHTHALATE', 'Monoethylhexyl phthalate', 'Mono-(2-ethylhexyl)phthalate', 'rac Mono(ethylhexyl) Phthalate', '2-(2-ethylhexoxycarbonyl)benzoic acid', '(2-Ethylhexyl) hydrogen phthalate', 'mono(ethylhexyl) phthalate', '1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester', 'Mono-(2-ethylhexyl) phthalate', 'phthalic acid, 2-ethylhexyl ester', 'FU2EWB60RT', 'Monoethylhexyl phthalic acid', 'Phthalic acid, mono-2-ethylhexyl ester', '1276197-22-8', 'Phthalic acid, mono-(2-ethylhexyl) ester', '2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid', 'DTXSID2025680', 'CHEBI:17243', 'NCGC00090773-04', 'Phthalic acid, mono-2-ethylhexyl ester 100 microg/mL in Acetonitrile', 'BAR 1', 'Phthalate, mono(2-ethylhexyl)', 'CCRIS 1742', '2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid', 'EINECS 224-477-1', 'UNII-FU2EWB60RT', 'mono-ethylhexyl', 'monoethylhexylphthalate', 'mono-ethylhexylphthalate', '2-(((2-Ethylhexyl)oxy)carbonyl)benzoicacid', 'phthalicacidmonoethylhexylester', 'phthalicacid,2-ethylhexylester', 'SCHEMBL472689', 'mono-(2-ethyl)hexyl phthalate', '1,2-Benzenedicarboxylic Acid Mono(2-ethylhexyl) Ester', 'DTXCID105680', 'PHTHALICACIDMONOETHYLHEXYL', 'CHEMBL1867438', 'Monoethylhexyl phthalate (mEHP)', 'Phthalic acid mono-2-ethylhexylester', 'Tox21_400076', 'MFCD00041500', 'AKOS015902975', 'CS-W019178', 'HY-W018392', '2-(2-ethylhexyloxycarbonyl)benzoic acid', 'PHTHALICACIDMONO-2-ETHYLEXYLESTER', 'NCGC00090773-01', 'NCGC00090773-02', 'NCGC00090773-03', 'NCGC00090773-05', 'NCGC00090773-06', 'DS-16446', '2-((2-Ethylhexyloxy)carbonyl)benzoic acid', 'CAS-4376-20-9', 'DB-007821', '2-[(2S)-2-ethylhexoxy]carbonylbenzoic acid', 'NS00010576', 'Phthalic acid mono-2-ethylhexyl ester liquid', 'Phthalic acid mono-2-ethylhexyl ester, 97%', 'C03343', 'Phthalic acid hydrogen 1-(2-ethylhexyl) ester', '2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid #', 'PHTHALIC ACID, MONO(2-ETHYLHEXYL) ESTER', 'A826416', 'Phthalic acid 1-hydrogen 2-(2-ethylhexyl) ester', 'phthalic acid mono-2-ethylhexyl ester, AldrichCPR', '1,2-benzenedicarboxylicacid,mono(2-ethylhexyl)ester', '2-((2-(ETHYL)HEXYLOXY)CARBONYL)BENZOIC ACID', 'BRD-A18246003-001-01-1', 'Q26841225', '1,2-BENZENEDICARBOXYLIC ACID, 1-(2-ETHYLHEXYL) ESTER', 'rac Mono(ethylhexyl) Phthalate-d4', 'PHTHALIC ACID MONOOCTYL ESTER', 'Mono-(2-ethylhexyl) phthalate-d4', 'ACT03365', 'FT-0600523', '4376-20-9', 'Phthalic acid mono-2-ethylhexyl ester', '4376-20-9']	278.151809	3.6485800000000026	negative	mcebio	pluskal_mce_1D3_H23_id
XYLJNLCSTIOKRM-UHFFFAOYSA-N	XYLJNLCSTIOKRM	Brc1c(NC2=NCCN2)ccc2nccnc12	Brc1c(NC2=NCCN2)ccc2nccnc12	brimonidine	['brimonidine', '59803-98-4', 'Bromoxidine', 'UK 14,304', '5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine', '5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine', 'brimonidinum', '5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline', '5-bromo-6-(imidazolin-2-ylamino)quinoxaline', 'UK-14304', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-', 'AGN 190342', 'brimonidina', 'E6GNX3HHTE', 'UNII-E6GNX3HHTE', 'UK 14304', 'AGN-190342', 'NSC-318825', 'BRN 0751629', 'CHEBI:3175', 'MLS000069370', 'AGN-190342 FREE BASE', 'LK 14304-18', 'UK-1430418 FREE BASE', 'MFCD00153878', 'CHEMBL844', 'SMR000058355', 'DTXSID3045221', 'Brimonidine (INN)', 'NSC 318825', 'NCGC00016069-09', 'UK14,304', 'UK 14304;AGN190342', 'BRIMONIDINE [INN]', 'UK 14304 (tartrate);AGN190342 (tartrate)', '5-Bromo-N-(2-imidazolin-2-yl)-6-quinoxalinamine', 'DTXCID1025221', 'Brimonidine [INN:BAN]', '[3H]brimonidine', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, (S-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'CAS-59803-98-4', 'SR-01000000023', 'Brimodine', '5-bromo-6-(imidazolidinylideneamino)quinoxaline', 'AGN190342', 'UK14304', 'Tocris-0425', '[3H]-UK14304', 'Opera_ID_612', 'Lopac-U-104', 'BRIMONIDINE [MI]', 'BRIMONIDINE [VANDF]', 'cid_2435', 'Lopac0_001216', 'SCHEMBL24670', 'BRIMONIDINE [WHO-DD]', 'GTPL520', 'MLS001076349', 'BIDD:GT0649', 'GTPL5386', 'BDBM34572', 'D11AX21', 'S01EA05', 'XYLJNLCSTIOKRM-UHFFFAOYSA-N', 'HMS3259P09', 'HMS3263D14', 'HMS3266O03', 'HMS3411K05', 'HMS3675K05', 'HMS3887K07', 'AMY22318', 'BCP12632', 'EX-A5415', 'HY-B0659', 'Tox21_110299', 'Tox21_501216', 'AC-162', 'NSC318825', 'PDSP1_000640', 'PDSP2_000635', 's9508', 'AKOS005267239', 'Brimonidine;AGN190342;UK14304', 'Tox21_110299_1', 'CCG-205290', 'DB00484', 'GS-3236', 'LP01216', 'NC00638', 'SDCCGSBI-0051183.P002', 'MRF-0000657', 'NCGC00016069-01', 'NCGC00016069-02', 'NCGC00016069-03', 'NCGC00016069-04', 'NCGC00016069-05', 'NCGC00016069-06', 'NCGC00016069-07', 'NCGC00016069-08', 'NCGC00016069-10', 'NCGC00016069-11', 'NCGC00016069-12', 'NCGC00016069-13', 'NCGC00016069-24', 'NCGC00023468-02', 'NCGC00023468-04', 'NCGC00023468-05', 'NCGC00023468-06', 'NCGC00023468-07', 'NCGC00261901-01', 'SY053060', 'Brimonidine 100 microg/mL in Acetonitrile', 'B4132', 'EU-0101216', 'FT-0630717', 'FT-0650586', 'NS00006954', 'EN300-50880', 'UK 14304-18', 'C07886', 'C75796', 'D07540', '5-bromo-6-(2-imidazolidinylidenamino)quinoxaline', '5-bromo-6-(2-imidazolin-2-ylamino) quinoxaline', '5-Bromo-6-(2-imidazolin-2-ylamino)-quinoxaline', '6-Quinoxalinamine,5-dihydro-1H-imidazol-2-yl)-', 'A832477', 'L000615', 'Q577377', 'SR-01000000023-2', 'SR-01000000023-4', 'BRD-K68264559-001-10-0', '5-Bromo-N-(4,5-dihydro-2-imidazolyl)quinoxalin-6-amine', 'Z608061562', '(5-Bromo-quinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine', '5-bromanyl-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine', '5-BROMO-6-(2-IMIDAZOLIN-2-YLAMINO)QUINOXALINE D-TARTRATE (1:1).', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)- (9CI)', 'N-(5-bromoquinoxalin-6-yl)imidazolidin-2-imine', 'UK 14304; AGN190342', 'brimonidine', 'Brimonidine', '59803-98-4']	291.011957	0.95437	positive	mcebio	pluskal_mce_1D3_H23_id
BPWATVWOHQZVRP-NSHDSACASA-N	BPWATVWOHQZVRP	NC(=O)C(CCCN=C(N)CCl)NC(=O)c1ccccc1	NC(=O)[C@H](CCCN=C(N)CCl)NC(=O)c1ccccc1	Cl-amidine	['Cl-amidine', '913723-61-2', 'N-[(1S)-1-(Aminocarbonyl)-4-[(2-chloro-1-iminoethyl)amino]butyl]-benzamide', 'CHEMBL1962361', 'N-[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]benzamide', 'C14H19ClN4O2', '(2S)-5-(2-chloroethanimidamido)-2-(phenylformamido)pentanamide', 'CHEMBL1910972', 'GTPL8685', 'SCHEMBL1979577', 'US8969333, CI-amidine', 'CHEBI:190024', 'BDBM144279', 'EX-A3098', 'BDBM50355657', 'AKOS040732826', 'DB-265988', 'HY-100574', 'CS-0019714', 'EN300-366164', 'Q27076094', '1373232-26-8', 'Cl-amidine (hydrochloride)', 'Cl-amidine HCl', 'N-[(1S)-1-(Aminocarbonyl)-4-[(2-chloro-1-iminoethyl)amino]butyl]-benzamide hydrochloride', 'Cl-amidine hydrochloride', '(2S)-5-(2-chloroethanimidamido)-2-(phenylformamido)pentanamide hydrochloride', 'C14H20Cl2N4O2', 'YEC23226', 'HY-100574A', 'AC-36311', 'MS-25338', 'CS-0019715', 'EN300-370689', 'Z3531929719', 'N-(1S)-1-(Aminocarbonyl)-4-(2-chloro-1-iminoethyl)aminobutyl-benzamide hydrochloride', 'N-[(1S)-1-(Aminocarbonyl)-4-[(2-chloro-1-iminoethyl)amino]butyl]-benzamidehydrochloride', 'N-[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]benzamide;hydrochloride', 'Cl-amidine', 'Cl-amidine (hydrochloride)', '1373232-26-8']	310.119654	0.5917900000000001	both	mcebio	pluskal_mce_1D3_H23_id
FIZNWMNRVSHDFE-UHFFFAOYSA-N	FIZNWMNRVSHDFE	CCn1cc[n+](CC)c1-c1c2ccc(c(-c3[n+](CC)ccn3CC)c3nc(c(-c4[n+](CC)ccn4CC)c4ccc([n-]4)c(-c4[n+](CC)ccn4CC)c4C=Cc1n4)C=C3)[n-]2	CCn1cc[n+](CC)c1-c1c2ccc(c(-c3[n+](CC)ccn3CC)c3nc(c(-c4[n+](CC)ccn4CC)c4ccc([n-]4)c(-c4[n+](CC)ccn4CC)c4C=Cc1n4)C=C3)[n-]2	AEOL-10150 (pentachloride)	"['AEOL-10150 (pentachloride)', 'HY-19416', 'CS-0015515', ""(SP-4-1)-[[2,2',2'',2'''-(21H,23H-Porphine-5,10,15,20-tetrayl-|EN21,|EN22,|EN23,|EN24)tetrakis[1,3-diethyl-1H-imidazoliumato]](2-)]manganese pentachloride"", '286475-30-7', 'AEOL-10150 (pentachloride)', 'AEOL-10150 (pentachloride)', '286475-30-7']"	800.473993	4.5012400000000055	missing	mcebio	pluskal_mce_1D3_H23_id
SJSOFNCYXJUNBT-UHFFFAOYSA-N	SJSOFNCYXJUNBT	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)O)cc(OC)c1OC	3,4,5-TRIMETHOXYBENZOIC ACID	['3,4,5-TRIMETHOXYBENZOIC ACID', '118-41-2', 'Eudesmic acid', 'Gallic acid trimethyl ether', 'Trimethylgallic acid', 'Tri-O-methylgallic acid', 'Benzoic acid, 3,4,5-trimethoxy-', 'Veratric acid, 5-methoxy-', '3,4,5-trimethoxy-benzoic acid', '5-methoxy-veratric acid', 'NSC 2525', 'MFCD00002501', 'V5C9H0SC9F', 'CHEBI:454991', 'NSC2525', 'NSC-2525', '3,4,5-Trimethoxy Benzoic Acid', 'UNII-V5C9H0SC9F', 'Trimethoprim EP Impurity J', 'Trimethylgallicacid', 'H5A', 'EINECS 204-248-2', 'Spectrum_000082', 'SpecPlus_000919', 'AI3-21153', 'Spectrum2_000791', 'Spectrum3_000260', 'Spectrum4_001625', 'Spectrum5_000409', 'EC 204-248-2', '3,5-Trimethoxybenzoic acid', 'SCHEMBL6592', 'Oprea1_180796', 'BSPBio_001680', 'CBDivE_013176', 'CBDivE_014084', 'KBioGR_002029', 'KBioSS_000502', 'MLS002207176', 'DivK1c_007015', 'SPBio_000922', 'Benzoic acid,4,5-trimethoxy-', 'CHEMBL377172', '3,4,5 trimethoxy benzoic acid', 'DTXSID3059472', 'BDBM92458', 'KBio1_001959', 'KBio2_000502', 'KBio2_003070', 'KBio2_005638', 'KBio3_001180', 'BCP27297', 'HY-Y0084', 'STR02399', 'BBL009652', 'CCG-40169', 's3862', 'STK246307', 'AKOS000113542', 'AC-2858', 'AM86360', 'PS-7989', 'Hydrogen(T-4)-bis[3,5-bis(1,1-dimethylethyl)-2-hydroxybenzoato(2-)-O1, O2]aluminate(1-)', 'NCGC00179094-01', 'SMR000112093', 'DB-347777', 'CS-0008360', 'NS00001871', 'T0705', 'TRIMETHOPRIM IMPURITY J [EP IMPURITY]', 'EN300-19836', 'A15148', 'J-521468', 'Q-200337', 'Q3278222', 'TRIMEBUTINE MALEATE IMPURITY B [EP IMPURITY]', '3,4,5-Trimethoxybenzoic acid, ReagentPlus(R), 99%', 'F2191-0131', 'Z104475702', '3,4,5-Trimethoxybenzoic acid, Vetec(TM) reagent grade, 99%', 'Trimebutine Imp. B (EP); Trimethoprim Imp. J (EP); 3,4,5-Trimethoxybenzoic Acid; Trimebutine Maleate Impurity B; Trimethoprim Impurity J', '3,4,5-?Trimethoxybenzoic acid', 'FT-0614161', 'FT-0675586', 'Eudesmic Acid; 3,4,5-Trimethoxybenzoic acid; Trimethylgallic acid; 5-methoxy-veratric acid; Gallic acid trimethyl ether', 'Eudesmic acid; Trimethylgallic Acid', '3,4,5-TRIMETHOXYBENZOIC ACID', '3,4,5-Trimethoxybenzoic acid', '118-41-2']	212.068473	-0.0313399999999999	missing	mcebio	pluskal_mce_1D3_H23_id
SZINUGQCTHLQAZ-DQYPLSBCSA-N	SZINUGQCTHLQAZ	CC(=O)C1=C(O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O	CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O	9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aR,11aS,11bR)-	"[""9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aR,11aS,11bR)-"", 'cyclopiazonic-acid', '2o9j', '2oa0', 'BSPBio_001303', 'CHEMBL260580', 'GTPL5350', 'SCHEMBL1471247', 'SCHEMBL23752475', 'DTXSID00891798', 'RLOAZVAJNNPPDI-DQYPLSBCSA-N', 'SZINUGQCTHLQAZ-DQYPLSBCSA-N', 'DTXSID901003153', 'Cyclopiazonic Acid, Penicillium cyclopium', 'NCGC00025065-10', 'PD005633', 'NS00071877', 'F82144', '?-Cyclopiazonic acid 100 microg/mL in Acetonitrile', 'J-011619', 'Q5198954', 'Q27102566', '(2R,3S,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0(2),?.0(3),?.0(1)?,(1)?]octadeca-1(17),11(18),12,14-tetraene-4,6-dione', '(2R,3S,9R)-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),4,11(18),12,14-pentaen-6-one', ""?-Cyclopiazonic Acid; 9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6a?,11a?,11b?)- (8CI); (6aR,11aS,11bR)-10-Acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one; Cyclopiazonic acid; NSC 117181; ?-Cyclopiazonic acid"", ""10-acetyl-9-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-11h-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-11-one"", ""(6aR,11aS,11bR)-rel-10-Acetyl-2,6,6a,7,11a,11b-hexahydro-7,7-dimethyl-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one"", '18172-33-3', 'Cyclopiazonic acid', ""9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aR,11aS,11bR)-"", 'Cyclopiazonic acid', '18172-33-3']"	336.147393	2.2900600000000004	both	mcebio	pluskal_mce_1D3_H24_id
NOEGNKMFWQHSLB-UHFFFAOYSA-N	NOEGNKMFWQHSLB	O=Cc1ccc(CO)o1	O=Cc1ccc(CO)o1	5-HYDROXYMETHYLFURFURAL	['5-HYDROXYMETHYLFURFURAL', '67-47-0', '5-Hydroxymethyl-2-furaldehyde', '5-(hydroxymethyl)furan-2-carbaldehyde', '5-(Hydroxymethyl)furfural', '5-(Hydroxymethyl)-2-furaldehyde', 'Hydroxymethylfurfural', '5-(Hydroxymethyl)-2-furfural', '5-Oxymethylfurfurole', '5-Hydroxymethylfuraldehyde', 'Hydroxymethylfurfurole', '5-(Hydroxymethyl)-2-furancarbonal', '2-Hydroxymethyl-5-furfural', '5-Hydroxymethylfuran-2-aldehyde', 'Hydroxymethylfurfuraldehyde', '5-Hydroxymethyl-2-formylfuran', 'Hydroxymethylfurfuralaldehyde', '5-Hydroxymethyl-2-furfural', '2-Furancarboxaldehyde, 5-(hydroxymethyl)-', '5-(Hydroxymethyl)-2-furfuraldehyde', '5-Hydroxymethylfurfuraldehyde', '5-(Hydroxymethyl)-2-furancarboxaldehyde', '5-(Hyddroxymethyl)furfurole', 'Aes-103', 'HMF', 'NSC-40738', '5-Hydroxymethyl-2-furancarboxaldehyde', '5-HYDROXYMETHYL-FURFURAL', '5-HMF', '2-Furaldehyde, 5-(hydroxymethyl)-', '5-Hydroxymethyl-2-furfuraldehyde', 'CHEBI:412516', '5-(Hydroxymethyl)furan-2-aldehyde', '5-Hydroxymethyl-2-furancarbaldehyde', 'MFCD00003234', 'NSC 40738', '5-(Hydroxymethyl)furfurole', '2-formyl-5-hydroxymethylfuran', '70ETD81LF0', 'DTXSID3030428', '5-(Hydroxymethyl)-2-formylfuran', '5-Hydroxymethyl-furan-2-carbaldehyde', '5-hydroxymethyl furfural', 'DTXCID1010428', 'CAS-67-47-0', 'CCRIS 3160', 'EINECS 200-654-9', 'Aes 103', 'BRN 0110889', 'UNII-70ETD81LF0', 'HSDB 7982', '5-methylolfurfural', '5-(Hydroxymethyl)furan-2-carboxaldehyde', '5hydroxymethyl_furfural', '5-Hydrxoymethylfurfural', '5-formylfurfuryl alcohol', '5HMF', '5-hydroxy methyl furfural', 'Epitope ID:136033', '5-Hydroxymethyl furaldehyde', 'CBiol_000485', 'SCHEMBL19176', '5-18-01-00130 (Beilstein Handbook Reference)', 'MLS002454379', 'CHEMBL185885', 'QSPL 022', 'GTPL10939', 'HYDROXYMETHYLFURFURAL, 5-', '5-hydroxymethylfuran-2-carbaldehyde', 'BCP31207', 'CS-D1116', 'HY-Y0051', 'NSC40738', 'Tox21_201892', 'Tox21_303551', 'BDBM50487911', 'GEO-01528', 'ICCB3_000133', 's3772', '5-Hydroxymethyl-2-furaldehyde, 99%', '5-(hydroxymethyl)-2-furfural (HMF)', 'AKOS005166879', 'AC-1262', 'CCG-266098', 'DB12298', 'GS-3074', '5-(hydroxymethyl)-furan-2-carbaldehyde', 'NCGC00091513-01', 'NCGC00091513-02', 'NCGC00257266-01', 'NCGC00259441-01', '5-(hydroxymethyl)-2-furan-carboxaldehyde', '5-(Hydroxymethyl)furfural, >=99%, FG', 'SMR000393981', 'SY010869', '5-(hydroxy methyl) 2-furan-carboxaldehyde', 'A9037', 'AM20100616', 'FT-0600483', 'H0269', 'NS00014938', '5-(HYDROXYMETHYL)-2-FURALDEHYDE [MI]', 'EN300-82764', '5-(Hydroxymethyl)furfural, analytical standard', 'Q414606', 'Q-200545', '801 - Honey essential composition and quality factors', '5-hydroxymethylfurfural; 5-(hydroxymethyl)-2-furaldehyde', 'F2191-0155', 'Z1238542812', '5-(hydroxymethyl)furan-2-carbaldehyde;5-(Hydroxymethyl)furfural', 'InChI=1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H', 'FC-801-QC sample 801 - Essential composition and quality factors - Honey', 'GLUCOSAMINE SULFATE POTASSIUM CHLORIDE IMPURITY E [ EP IMPURITY]', '5-hydromethyl-furfural', 'BBL100102', 'STL451297', 'DB-007058', '2-Hydroxymethyl-5-furfural; 2-Formyl-5-hydroxymethylfuran', '5-HYDROXYMETHYLFURFURAL', '5-Hydroxymethylfurfural', '67-47-0']	126.031694	0.47498	missing	mcebio	pluskal_mce_1D3_H24_id
BJHIKXHVCXFQLS-OTWZMJIISA-N	BJHIKXHVCXFQLS	O=C(CO)C(O)C(O)C(O)CO	O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO	87-79-6	['87-79-6', 'L-(-)-Sorbose', '(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one', 'Sorbinose', 'Esorben', 'Sorbin', 'L(-)-Sorbose', 'keto-L-sorbose', 'L-Sorbinose', 'L-xylo-2-Hexulose', 'DTXSID1048704', 'CHEBI:13172', 'MFCD00151097', 'L-1,3,4,5,6-Pentahydroxyhexan-2-one', 'NV2001607Y', 'NSC 97195', 'DTXCID8028630', 'CAS-87-79-6', 'HSDB 780', 'Sorbose, L- (VAN)', 'EINECS 201-771-8', 'AI3-19425', 'L-1,2,3,4,5,6-Pentahydroxyhexan-2-one', 'NSC-97195', 'UNII-NV2001607Y', 'NCGC00166302-01', 'Sol', 'L(-)Sorbose', 'SORBOSE [HSDB]', 'SORBOSE [MI]', 'SCHEMBL32845', 'CHEMBL1615232', 'Tox21_113100', 's5338', 'AKOS016843833', 'Tox21_113100_1', 'CCG-266425', 'CS-W020980', 'HY-W040240', 'NCGC00344523-01', 'AS-35336', 'NS00078823', 'EN300-658719', 'A842371', 'Q378611', 'Z1255399223', '(2S,3S,4R,5S)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol', 'L-(-)-Sorbose, for biotechnological purposes, >=98.0% (sum of enantiomers, HPLC)', '7270-77-1', 'L(-)-Sorbopyranose', 'L-xylo-hex-2-ulose', 'WURCS=2.0/1,1,0/[hO121h]/1/', '87-79-6', '(3S,4R,5S)-1,3,4,5,6-Pentahydroxyhexan-2-one', '87-79-6']	180.063388	-3.3772000000000006	negative	mcebio	pluskal_mce_1D3_H24_id
IVGJGWNPAKJGGB-UHFFFAOYSA-N	IVGJGWNPAKJGGB	COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1	COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1	2310135-18-1	"['2310135-18-1', ""N'-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl]methyl]ethane-1,2-diamine"", ""N1-((2-Methoxy-6-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)pyridin-3-yl)methyl)ethane-1,2-diamine"", 'EX-A4442', 'HY-19745A', 'AKOS040733802', 'CS-6411', 'MS-26148', 'G16064', 'N-deacetylated BMS-202', '2310135-18-1', 'N-deacetylated BMS-202', '2310135-18-1']"	377.210327	2.2239499999999994	positive	mcebio	pluskal_mce_1D3_H24_id
AQHHHDLHHXJYJD-AWEZNQCLSA-N	AQHHHDLHHXJYJD	CC(C)NCC(O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	4199-09-1	['4199-09-1', '(S)-propranolol', 'Propranolol, L-', '(-)-propranolol', '1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol', 'Levopropranolol', '(-)-propanolol', 's-(-)-propranolol', '(2S)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol', '74MLR03FLC', '(S)-1-(Isopropylamino)-3-(naphthyloxy)propan-2-ol', 'CHEMBL452861', '(S)-1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol', 'l-propranolol', '(2S)-1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol', 's-propranolol', '1-propranolol', '2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (S)-', 'propranolol-(S)', '2-PROPANOL, 1-((1-METHYLETHYL)AMINO)-3-(1-NAPHTHALENYLOXY)-, (S)-', 'propranolol (S-)', 'EINECS 224-095-5', 'S-(-)-propanolol', 'Tocris-0834', '(-)-(S)-Propranolol', 'Prestwick0_001081', 'Prestwick1_001081', 'Prestwick2_001081', 'Prestwick3_001075', 'Prestwick3_001081', '(2S)-PROPRANOLOL', 'GTPL63', 'UNII-74MLR03FLC', 'SCHEMBL3956', 'PROPRANOLOL, (S)-', 'Lopac0_001023', 'BSPBio_001040', 'BSPBio_001090', 'BSPBio_001122', 'KBioGR_000380', 'KBioSS_000380', 'SPBio_003021', 'BPBio1_001200', 'BPBio1_001236', 'BCBcMAP01_000208', 'KBio2_000380', 'KBio2_002948', 'KBio2_005516', 'KBio3_000739', 'KBio3_000740', 'DTXSID90873366', 'Bio2_000360', 'Bio2_000840', 'HMS1362D21', 'HMS1792D21', 'HMS1990D21', 'HMS2089B07', 'BDBM50246936', 'PDSP1_000768', 'PDSP2_000756', 'AKOS040768709', 'CCG-205103', 'SDCCGSBI-0050996.P004', 'IDI1_002115', 'NCGC00024813-01', 'NCGC00024813-02', 'NCGC00024813-03', 'NCGC00024813-04', 'NCGC00024813-05', 'NCGC00024813-06', 'NCGC00024813-07', 'NCGC00024813-08', 'NCGC00024813-16', 'NCGC00024813-17', 'SBI-0050996.P003', 'AB00514695', 'NS00083437', 'AB00514695-07', 'AB00514695_08', 'A903061', 'BRD-K13994703-001-02-0', 'BRD-K13994703-003-04-2', 'BRD-K13994703-003-10-9', 'Q63390536', '(2S)-1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol', 'S-(-)-1-ISOPROPYLAMINO-3-(1-NAPHTHOXY)-2-PROPANOL', '(2S)-1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol', '1-((1-methylethyl)amino)   3-(1-naphthalenyloxy)   2-propanol', '[2-Hydroxy-3-(naphthalen-1-yloxy)-propyl]-isopropyl-ammonium((-)-propranolol)', '2-PROPANOL, 1-((1-METHYLETHYL)AMINO)-3-(1-NAPHTHALENYLOXY)-, (2S)-', '(S)-(-)-PROPRANOLOL', 'MFCD00066276', '4199-10-4', '(S)-(-)-Propranolol (hydrochloride)', '(S)-(-)-Propranolol hydrochloride', '(S)-Propranolol hydrochloride', 'Levopropranolol hydrochloride', 'MFCD00064547', '(2s)-1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol hydrochloride', 'YP6GDU0L78', 'S(-)-Propranolol hydrochloride', 'Propranolol hydrochloride, (-)-', '(S)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol hydrochloride', '(2S)-1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol hydrochloride', '(2S)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride', 'SR-01000076087', 'l-Propranolol Chlorhydrate', 'l-Propranolol Hydrochloride', '(S)-Propranolol (hydrochloride)', '(S)-1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol hydrochloride', '(S)-Propanolol Hydrochloride', 'L-(-)-Propranolol Hydrochloride', '(S)-(-)-1-((1-METHYLETHYL)AMINO)-3-(1-NAPHTHALENYLOXY)-2-PROPANOL HYDROCHLORIDE', '(S)-(-)-1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol hydrochloride', 'EINECS 224-096-0', '(S)-Propranolol HCl', 'UNII-YP6GDU0L78', 'SCHEMBL41689', 'MLS000859887', 'SPECTRUM1500514', 'CHEMBL545328', 'HY-B0573A', 'DTXSID50873367', '(S)-()-Propranolol hydrochloride', 'HMS1920L20', 'Pharmakon1600-01500514', '(S)-(-)-PROPRANOLOL HCL', '(S)-(2-Hydroxy-3-(naphthyloxy)propyl)isopropylammonium chloride', 'S-(-)-1-Isopropylamino-3-(1-naphthoxy)-2-propanol Hydrochloride', 'Tox21_501023', '(2S)-(-)-Propanolol Hydrochloride', 'NSC757295', 'PROPRANOLOL HYDROCHLORIDE, L-', 's5981', 'AKOS015960770', 'CCG-212772', 'LP01023', '1-ALLYL-35-DIMETHYLPYRAZOLE96', 'PROPRANOLOL HYDROCHLORIDE, (S)-', 'NCGC00261708-01', 'AC-12294', 'AS-61344', 'SMR000326749', 'CS-0019986', 'EU-0101023', 'A13428', 'P 8688', 'SR-01000597856', 'SR-01000076087-1', 'SR-01000076087-5', 'SR-01000076087-6', 'SR-01000597856-1', 'Q27294637', '(S)-(-)-Propranolol hydrochloride, >=98% (TLC), powder', '(2S)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride (1:1)', '2-PROPANOL, 1-((1-METHYLETHYL)AMINO)-3-(1-NAPHTHALENYLOXY)-, HYDROCHLORIDE, (S)-', '2-PROPANOL, 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-, HYDROCHLORIDE, (-)-', '2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (2S)-, hydrochloride (1:1)', '4199-09-1', '(S)-(-)-Propranolol (hydrochloride)', '4199-10-4']	259.157229	1.6866699999999994	positive	mcebio	pluskal_mce_1D3_H24_id
OFEZSBMBBKLLBJ-BAJZRUMYSA-N	OFEZSBMBBKLLBJ	Nc1c2ncn(C3OC(CO)CC3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1	Cordycepin	"['Cordycepin', ""3'-Deoxyadenosine"", '73-03-0', 'Cordycepine', '9-Cordyceposidoadenine', ""ADENOSINE, 3'-DEOXY-"", ""9-(beta-D-3'-Deoxyribofuranosyl)adenine"", '(2R,3R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol', 'GZ8VF4M2J8', 'CHEMBL305686', 'CHEBI:29014', '9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-', 'MFCD00037998', 'NSC-63984', 'NSC-401022', '(2R,3R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-ol', '3AD', 'SMR000058644', 'CCRIS 3233', 'EINECS 200-791-4', 'UNII-GZ8VF4M2J8', 'NSC 401022', 'BRN 0035194', 'NSC627047', 'Cordycepin,(S)', ""3''-deoxyadenosine"", ""3'-deoxy-adenosine"", 'beta-D-erythro-Pentofuranoside, adenine-9 3-deoxy-', 'Adenine cordyceposide', 'starbld0009677', '9-Cordyceposidoadenosine', 'CORDYCEPIN [MI]', '9H-Purin-6-amine, 9-(3-deoxy-beta-D-erythro-pentofuranosyl)-', 'CORDYCEPIN [INCI]', ""2'-OH-3'-dA erythro"", 'SCHEMBL98323', '2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol', '4-26-00-03594 (Beilstein Handbook Reference)', 'MLS001066343', 'MLS006012047', 'GTPL4630', 'DTXSID1041007', '9-(3-Deoxy-b-D-erythro-pentofuranosyl)-9H-purin-6-amine', 'TCMDC-143080', 'HMS2234E22', 'HMS3413C16', 'HMS3677C16', 'Cordycepin, >=98.0% (HPLC)', 'HY-N0262', 'Cordycepin, from Cordyceps militaris', '(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol', 'BDBM50144950', 'PDSP1_001033', 'PDSP2_001017', 's3610', '(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol', ""2'-Hydroxy-3'-deoxyadenosine erythro"", 'AKOS015854875', 'AKOS015902254', 'AM85418', 'CCG-266973', 'CS-W009017', 'DB12156', 'NCGC00092360-03', 'AC-22613', 'AS-11189', ""9-(beta-D-3''-Deoxyribofuranosyl)adenine"", 'NS00011700', 'C08431', 'EN300-7373269', 'A837698', '9-(3-DEOXY-.BETA.-D-RIBOFURANOSYL)ADENINE', 'Q2256677', 'Z3041517973', 'Cordyceps 7%', 'Cordycepin [WHO-DD]', 'NSC 63984', 'Cordycepin', 'Cordycepin', '73-03-0']"	251.101839	-1.7598299999999998	positive	mcebio	pluskal_mce_1D3_H24_id
SUQZXLUIKZXADU-UHFFFAOYSA-N	SUQZXLUIKZXADU	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	Glyparamide	['Glyparamide', '5581-42-0', 'Glyparamide [USAN]', 'P-1306', '1-(4-chlorophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]urea', '1-((p-chlorophenyl)sulfonyl)-3-(p-(dimethylamino)phenyl)urea', 'NSC-60605', 'P 1306', '9S339BH15E', 'Glyparamide (USAN)', 'Benzenesulfonamide, 4-chloro-N-(((4-(dimethylamino)phenyl)amino)carbonyl)-', 'Benzenesulfonamide, 4-chloro-N-[[[4-(dimethylamino)phenyl]amino]carbonyl]-', '1-[(p-Chlorophenyl)sulfonyl]-3-[p-(dimethylamino)phenyl]urea', 'UNII-9S339BH15E', 'Benzenesulfonamide,4-chloro-N-[[[4-(dimethylamino)phenyl]amino]carbonyl]-', 'GLYPARAMIDE [WHO-DD]', 'SCHEMBL241647', 'CHEMBL2107395', 'DTXSID90204393', 'NSC60605', 'Urea, 1-[(p-chlorophenyl)sulfonyl]-3-[p-(dimethylamino)phenyl]-', 'MFCD00865487', 'NSC 60605', 'AKOS025396332', 'CS-3745', 'NCGC00485899-01', 'HY-15383', 'MS-25500', 'D04356', 'A870091', 'Q27273017', '4-Chloro-N-((4-(dimethylamino)phenyl)carbamoyl)benzenesulfonamide', 'Benzenesulfonamide, 4-chloro-N-(di-methylamino)phenyl)amino)carbonyl)-', '1-[([[(4-CHLOROPHENYL)SULFONYL]AMINO]CARBONYL)AMINO]-4-(DIMETHYLAMINO)BENZENE', 'Glyparamide', 'Glyparamide', '5581-42-0']	353.06009	2.0471700000000004	missing	mcebio	pluskal_mce_1D3_H24_id
JDSHMPZPIAZGSV-UHFFFAOYSA-N	JDSHMPZPIAZGSV	Nc1nc(N)nc(N)n1	Nc1nc(N)nc(N)n1	MELAMINE	"['MELAMINE', '1,3,5-Triazine-2,4,6-triamine', '108-78-1', 'Cyanuramide', 'Cyanurotriamide', 'Cyanurotriamine', 'Isomelamine', 'Theoharn', 'Teoharn', 'Triaminotriazine', 'Cyanuric triamide', 'Hicophor PR', 's-Triazinetriamine', 'Aero', 'Pluragard', 'Yukamelamine', '2,4,6-Triamino-s-triazine', 'Cymel', 'Virset 656-4', '2,4,6-Triamino-1,3,5-triazine', 'Spinflam ML 94M', 'Pluragard C 133', '2,4,6-Triaminotriazine', 'Mark ZS 27', 'ADK Stab ZS 27', 'DG 002 (amine)', 'Melamine-13C3,15N3', 'NCI-C50715', 'Melamine Monomer', 's-triaminotriazine', 'DTXSID6020802', 's-Triazine, 2,4,6-triamino-', 'sym-Triaminotriazine', 'ZS 27', 'NSC 2130', '1,3,5-Triazine-2,4,6(1H,3H,5H)-triimine', '1246816-14-7', 'CCRIS 373', 'DG 002', 'Cyanurtriamide', 'HSDB 2648', 'UNII-N3GP2YSD88', 'EINECS 203-615-4', 'N3GP2YSD88', '2,4,6-triamino sym-triazine', 'BRN 0124341', 'CHEBI:27915', 'AI3-14883', 'NSC-2130', 'DTXCID40802', '1,3,5-triazine-2,4,6(1H,3H,5H)triimine', 'EC 203-615-4', 'Melamine 100 microg/mL in Water', '4-26-00-01253 (Beilstein Handbook Reference)', '5432-64-4', 'MELAMINE (IARC)', 'MELAMINE [IARC]', '1,3,5-Triazine-2,4,6-triamine (Melamine)', 'Melamine 100 microg/mL in Acetonitrile/Water', 'MELAMINE (USP-RS)', 'MELAMINE [USP-RS]', 's-Triazine, 4,6-diamino-1,2-dihydro-2-imino-', 'triamino-s-triazine', 'Melamine, 99%', 'METFORMIN HYDROCHLORIDE IMPURITY D (EP IMPURITY)', 'METFORMIN HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'melamin', '1,3,5-Triazine-2,4,6-triamine; Metformin Hydrochloride Imp. D (EP); Melamine; Metformin Imp. D (EP); Metformin Hydrochloride Impurity D; Metformin Impurity D', 'AX2', 'CYANURTRIAMINE', '2,6-Triaminotriazine', 'CYMEL (Salt/Mix)', 'MELAMINE [HSDB]', 'MELAMINE [INCI]', '2,4,6-Triamino-1,3,5-triazine Monomer', 'MELAMINE [MI]', '2,6-Triamino-s-triazine', 's-Triazine,4,6-triamino-', 'SCHEMBL25853', 'Melamine, analytical standard', 'BIDD:ER0287', 'MA-1-H2O', 'CHEMBL1231106', 'SCHEMBL12192199', '1,5-Triazine-2,4,6-triamine', '2,6-Triamino-1,3,5-triazine', 'NSC2130', 'NSC8152', 'HY-Y1117', 'NSC-8152', 'WLN: T6N CN ENJ BZ DZ FZ', 'Tox21_200503', '1,3,5-triazinane-2,4,6-triimine', 'BBL000010', 'MFCD00006055', 's9212', 'STK378738', '[1,3,5]triazine-2,4,6-triamine', '1,3, 5-Triazine-2,4,6-triamine', '2,4, 6-Triamino-1,3,5-triazine', 'AKOS005448714', 'CCG-266105', 'NCGC00164014-01', 'NCGC00164014-02', 'NCGC00258057-01', 'AC-34715', 'CAS-108-78-1', 'VS-00405', '1,3,5-Triazine-2,4,6-triamine monomer', 'Melamine 1.0 mg/ml in Dimethyl Sulfoxide', 'CS-0016866', 'NS00010262', 'T0337', '1,5-Triazine-2,4,6(1H,3H,5H)-triimine', 'EN300-71605', '4,6-Diamino-1,2-dihydro-2-imino-S-Triazine', 'C08737', 'E76265', 'Q212553', 'J-002191', 'Melamine (1.0 mg/10 mL in 84:16% ACN:H2O)', '1,3,5-Triazine-2,4,6-triamine (ACD/Name 4.0)', '2,4,6-Triamino-1,3,5-triazine, sym-Triaminotriazine', 'Z1142688822', 'Melamine, >=95.0% (HPLC), pharmaceutical impurity standard', 'Melamine, United States Pharmacopeia (USP) Reference Standard', 'Melamine, Pharmaceutical Secondary Standard; Certified Reference Material', '2,4,6-triamino-1,3,5-triazine;melamine;1,3,5-triazine-2,4,6-triamine;[1,3,5]triazine-2,4,6-triamine;s-triazine, 4,6-diamino-1,2-dihydro-2-imino-;2,4,6-triamino-1,3,5-triazine melamine 1,3,5-triazine-2,4,6-triamine [1,3,5]triazine-2,4,6-triamine s-triazine, 4,6-diamino-1,2-dihydro-2-imino-', '67297-95-4', 'Metformin EP impurity D', 'FT-0609833', 'FT-0670982', 'FT-0670983', 'Melamine; 1,3,5-Triazine-2,4,6-triamine', ""N,N',N''-Tri-2-pyridinyl-1,3,5-triazine-2,4,6-triamine"", 'MELAMINE', 'Melamine', '108-78-1']"	126.065394	-2.52363	positive	mcebio	pluskal_mce_1D3_H24_id
LFMFPKKYRXFHHZ-UHFFFAOYSA-N	LFMFPKKYRXFHHZ	Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1	Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1	RPW-24	['RPW-24', '1001625-82-6', 'N2-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine', '2-N-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine', 'GNF-Pf-1374', 'CHEBI:79310', '1001625-82-6 (free base)', '2-N-(3-chloro-4-methylphenyl) quinazoline-2,4-diamine', 'MLS001008089', 'SMR000498302', 'CHEMBL587892', 'SCHEMBL12187887', 'cid_2972826', 'BDBM114918', 'MFCD05840188', 'MMV011522', 'NSC766799', 'AKOS040759220', 'HY-W035409', 'NSC-766799', 'MS-24059', 'CS-0086709', 'D81311', 'Q27148372', 'N(2)-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine', '2-N-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine;hydrochloride', 'N2-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine;hydrochloride', '(4-aminoquinazolin-2-yl)-(3-chloro-4-methyl-phenyl)amine;hydrochloride', 'N2-(3-chloranyl-4-methyl-phenyl)quinazoline-2,4-diamine;hydrochloride', 'RPW-24', 'RPW-24', '1001625-82-6']	284.082874	2.29246	both	mcebio	pluskal_mce_1D3_H24_id
LCPDWSOZIOUXRV-UHFFFAOYSA-N	LCPDWSOZIOUXRV	O=C(O)COc1ccccc1	O=C(O)COc1ccccc1	PHENOXYACETIC ACID	['PHENOXYACETIC ACID', '122-59-8', '2-phenoxyacetic acid', 'Phenoxyethanoic acid', 'Acetic acid, phenoxy-', 'Glycolic acid phenyl ether', 'Phenoxy acetic acid', 'o-Phenylglycolic acid', 'Phenoxyacetate', 'Glycol acid phenyl ether', 'Acetic acid, 2-phenoxy-', 'Phenyl ether glycolic acid', 'Glycollic acid phenyl ether', 'Acide phenoxyacetique', 'Glycolic acid, phenyl ether', 'Phenoxyessigsaeure', 'Phenylglycolic acid, O-', 'Phenoxy-Acetic Acid', '2-phenoxy-acetic acid', 'Acide phenoxyacetique [French]', 'FEMA No. 2872', 'POA', 'phenoxacetic acid', 'NSC 9810', 'CHEBI:8075', '2-phenoxyethanoic acid', 'MFCD00004296', 'DTXSID9025873', 'YRC253429Q', 'NSC-9810', 'NCGC00091151-01', 'DTXCID405873', 'CAS-122-59-8', 'CCRIS 7275', 'EINECS 204-556-7', 'BRN 0907949', 'UNII-YRC253429Q', 'AI3-06295', 'Phenoxyacetc acd', 'Phenxoyacetic acid', 'Phenoxymethylpenicillin Potassium Imp. B (EP); Phenoxymethylpenicillin Imp. B (EP); Phenoxyacetic Acid; Phenoxymethylpenicillin Potassium Impurity B; Phenoxymethylpenicillin Impurity B', 'Phenoxyacetic acid, 98%', 'bmse000742', 'Epitope ID:122699', 'SCHEMBL8127', '4-06-00-00634 (Beilstein Handbook Reference)', 'MLS002454438', 'CHEMBL173521', 'PHENOXYACETIC ACID [MI]', 'FEMA 2872', 'LCPDWSOZIOUXRV-UHFFFAOYSA-', 'NSC9810', 'PHENOXYACETIC ACID [FHFI]', 'HMS1783L04', 'HMS3039A16', 'HY-Y0267', 'Tox21_111092', 'Tox21_201854', 'Tox21_303164', 'BBL015276', 'STK300005', 'AKOS000103786', 'Tox21_111092_1', 'BS-3837', 'NCGC00091151-02', 'NCGC00091151-04', 'NCGC00257086-01', 'NCGC00259403-01', 'SMR001372021', 'CS-0013736', 'NS00000984', 'P0107', 'EN300-18122', 'C02181', 'D70383', 'AC-907/25014208', 'Q904253', 'SR-01000854537', 'J-004833', 'J-523928', 'SR-01000854537-2', 'Phenoxyacetic acid, PESTANAL(R), analytical standard', 'Z57182011', 'F0777-0784', 'PHENOXYMETHYLPENICILLIN IMPURITY B [EP IMPURITY]', 'PHENOXYMETHYLPENICILLIN POTASSIUM IMPURITY B [EP IMPURITY]', 'InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)', 'PHENOXYMETHYLPENICILLIN (BENZATHINE) TETRAHYDRATE IMPURITY B [EP IMPURITY]', '06Y', '2-(phenoxy)acetic acid', 'Phenoxymethylpenicillin EP Impurity B', 'FT-0658304', 'FT-0673712', 'PHENOXYMETHYLPENICILLIN (BENZATHINE) TETRAHYDRATE IMPURITY B [ EP IMPURITY]', 'PHENOXYACETIC ACID', 'Phenoxyacetic acid', '122-59-8']	152.047344	0.6875900000000001	missing	mcebio	pluskal_mce_1D3_I1_id
BJEPYKJPYRNKOW-REOHCLBHSA-N	BJEPYKJPYRNKOW	O=C(O)CC(O)C(=O)O	O=C(O)C[C@H](O)C(=O)O	97-67-6	['97-67-6', 'L-Malic acid', 'L-(-)-Malic acid', '(S)-2-hydroxysuccinic acid', '(2S)-2-Hydroxybutanedioic acid', '(S)-Malic acid', 'L(-)-Malic acid', '(-)-Malic acid', 'L-Apple acid', 'L-Hydroxybutanedioic acid', 'Apple acid', '(-)-Hydroxysuccinic acid', 'L-malate', 'S-(-)-Malic acid', 'S-2-Hydroxybutanedioic acid', 'Butanedioic acid, hydroxy-, (2S)-', 'Malic acid, L-', 'L-2-Hydroxybutanedioic acid', 'CHEBI:30797', '(-)-L-Malic acid', '(S)-malate', 'MFCD00064213', 'Malic acid L-(-)-form', 'Hydroxysuccinnic acid (-)', 'L-Hydroxysuccinic acid', 'J3TZF807X5', '(S)-(-)-Hydroxysuccinic acid', 'CHEMBL1234046', 'NSC9232', '(S)-(-)-2-Hydroxysuccinic acid', 'NSC-9232', 'NSC 9232', 'Butanedioic acid, 2-hydroxy-, (2S)-', '(S)-Hydroxybutanedioic acid', '(-)-(S)-Malic acid', 'Hydroxybutanedioic acid, (-)-', 'UNII-J3TZF807X5', 'malic-acid', 'Hydroxybutanedioic acid, (S)-', '2yfa', '4elc', '4ipi', '4ipj', 'L-Maleic Acid', 'L-Hydroxysuccinate', '2-Hydroxybutanedioic acid, (S)-', '(2s)-malic acid', 'EINECS 202-601-5', 'L-Hydroxybutanedioate', 'nchembio867-comp7', 'L-(-) malic acid', '(-)-Hydroxysuccinate', 'L-(-)-Apple Acid', 'S-(-)-Malate', '(S)-Hydroxybutanedioate', 'S-2-Hydroxybutanedioate', '(-)-(S)-Malate', '(S)-(-)-malic acid', '(S)-hydroxy-Butanedioate', '(S)-Hydroxysuccinic acid', 'L(-)MALIC ACID', '(S)-2-hydroxysuccinicacid', 'bmse000238', 'MALIC ACID [HSDB]', 'MALIC ACID, (L)', '(S)-(-)-Hydroxysuccinate', 'L-MALIC ACID [FHFI]', '(S)-hydroxy-Butanedioic acid', 'SCHEMBL256122', 'L-MALIC ACID [WHO-DD]', 'MALIC ACID, L- [II]', '(-)-(s)-hydroxybutanedioic acid', 'DTXSID30273987', '(2S)-(-)-hydroxybutanedioic acid', 'AMY40197', 'HY-Y1069', 'BDBM50510127', 's6292', 'AKOS006346693', 'CS-W020132', 'MALIC ACID L-(-)-FORM [MI]', 'L-(-)-Malic acid, BioXtra, >=95%', 'AS-18628', 'L-(-)-Malic acid, >=95% (titration)', '(S)-E 296', '(-)-1-Hydroxy-1,2-ethanedicarboxylic acid', 'M0022', 'NS00068391', 'EN300-93424', 'C00149', 'L-(-)-Malic acid, purum, >=99.0% (T)', 'L-(-)-Malic acid, ReagentPlus(R), >=99%', 'M-0850', '35F9ECA9-BBE6-463D-BF3F-275FACC5D14E', 'L-(-)-Malic acid, SAJ special grade, >=99.0%', 'L-(-)-Malic acid, Vetec(TM) reagent grade, 97%', 'Q27104150', 'Z1201618618', '(S)-(-)-2-Hydroxysuccinic acid, L-Hydroxybutanedioic acid', 'L-(-)-Malic acid, 97%, optical purity ee: 99% (GLC)', 'L-(-)-Malic acid, certified reference material, TraceCERT(R)', 'L-(-)-Malic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', '26999-59-7', 'MALATE ION', 'laevo-malic acid', '(S)-Hydroxybutanedioic acid; (S)-E 296', '97-67-6', '(S)-Malic acid', '97-67-6']	134.021523	-1.0934	negative	mcebio	pluskal_mce_1D3_I1_id
CCRCUPLGCSFEDV-BQYQJAHWSA-N	CCRCUPLGCSFEDV	COC(=O)C=Cc1ccccc1	COC(=O)/C=C/c1ccccc1	Methyl cinnamate	['Methyl cinnamate', '103-26-4', 'Methyl trans-cinnamate', '1754-62-7', 'Methyl (E)-cinnamate', 'Cinnamic acid methyl ester', 'Methyl (E)-3-phenylprop-2-enoate', 'Methyl 3-phenylpropenoate', 'Methyl cinnamylate', 'Methyl 3-phenylacrylate', 'Methylcinnamate', 'trans-Methyl cinnamate', '(E)-Methyl cinnamate', 'Methyl trans-3-phenyl-2-propenoate', 'methyl-3-phenylprop-2-enoate', 'Methyl 3-phenyl-2-propenoate', 'FEMA No. 2698', 'methyl (2E)-3-phenylprop-2-enoate', 'trans-Cinnamic acid methyl ester', 'CINNAMIC ACID, METHYL ESTER', 'SemaSORB 9815', '2-Propenoic acid, 3-phenyl-, methyl ester', '2-propenoic acid, 3-phenyl-, methyl ester, (2E)-', 'Methyl (E)-3-phenyl-2-propenoate', '2-PROPENOIC ACID, 3-PHENYL-, METHYL ESTER, (E)-', 'trans-Methyl 3-Phenyl-2-propenoate', 'Cinnamic acid, methyl ester, (E)-', '(E)-3-Phenylacrylic acid methyl ester', '533CV2ZCQL', 'methyl 3-phenylprop-2-enoate', 'CHEBI:6857', 'Methyl (2E)-3-phenylacrylate', 'Methyl (E)-3-phenylpropenoate', 'DTXSID5044314', 'NSC 9411', 'NSC-9411', 'MFCD00008458', 'Methyl cinnamate (natural)', 'cis-methyl cinnamate', 'Methyl cinnamate, (E)', 'EINECS 203-093-8', 'UNII-533CV2ZCQL', 'DTXSID6042151', 'AI3-00579', 'Methyl (2E)-3-phenyl-2-propenoate', '3-Phenyl-2-propenoic acid methyl ester', 'Methyl(E)-cinnamate', 'methyl trans cinnamate', 'methyl-trans-cinnamate', 'EC 203-093-8', 'WLN: 1OV1U1R', 'ghl.PD_Mitscher_leg0.369', 'CHEMBL55060', 'Methyl trans-3-Phenylacrylate', 'Methyl trans-cinnamate, 99%', 'SCHEMBL101530', 'METHYL CINNAMATE [FCC]', '(e)-cinnamic acid methyl ester', 'METHYL CINNAMATE [FHFI]', 'DTXCID4022151', 'DTXCID5028118', 'METHYL CINNAMATE, (E)-', 'Methyl (2E)-3-phenylpropenoate', 'NSC9411', '3-Phenyl-2-propenoic acid methyl', 'CHEBI:194138', 'Tox21_301384', 'Tox21_304025', 's6221', 'STL582416', 'Methyl cinnamate, >=99.0% (GC)', 'AKOS015890136', 'CS-W017928', 'HY-W017212', 'CINNAMIC ACID METHYL ESTER [MI]', 'Methyl (2E)-3-phenyl-2-propenoate #', 'trans-3-Phenylacrylic Acid Methyl Ester', 'NCGC00255910-01', 'NCGC00357235-01', 'CAS-103-26-4', 'DS-17838', 'LS-13765', 'CAS-1754-62-7', 'Methyl trans-cinnamate, analytical standard', 'Methyl trans-cinnamate, >=98%, FCC, FG', '(E)-3-Phenyl-2-propenoic acid methyl ester', '(E)-methyl ester 3-phenyl-2-propenoic acid', 'NS00001299', '(2E)-3-Phenyl-2-propenoic acid methyl ester', 'EN300-91678', 'trans-3-Phenyl-2-propenoic acid methyl ester', 'C06358', 'EN300-365971', 'Methyl cinnamate, analytical reference material', 'Methyl cinnamate, natural, >=98%, FCC, FG', 'P16737', 'trans-3-phenyl-prop-2-enoic acid methyl ester', 'Q204178', 'J-000917', 'J-011115', 'J-522598', 'Q-100258', 'Z19782655', 'InChI=1/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7', 'Cinnamic acid methyl', 'Nat. Methyl Cinnamate', 'methyl-3 phenylprop-2-enoate', 'Benzeneacrylic acid methyl ester', 'Methyl cinnamate', 'Methyl cinnamate', '103-26-4']	162.06808	1.81809	missing	mcebio	pluskal_mce_1D3_I1_id
FJKROLUGYXJWQN-UHFFFAOYSA-N	FJKROLUGYXJWQN	O=C(O)c1ccc(O)cc1	O=C(O)c1ccc(O)cc1	4-HYDROXYBENZOIC ACID	"['4-HYDROXYBENZOIC ACID', '99-96-7', 'p-Hydroxybenzoic acid', '4-Carboxyphenol', 'p-Salicylic acid', 'Benzoic acid, 4-hydroxy-', 'Benzoic acid, p-hydroxy-', 'p-carboxyphenol', 'para-Hydroxybenzoic acid', 'Paraben-acid', '4-Hydroxybenzoesaeure', 'p-Oxybenzoesaure', 'Kyselina 4-hydroxybenzoova', 'p-Oxybenzoesaure [German]', '4-Hydroxybenzoicacid', 'NSC 4961', 'parahydroxybenzoic acid', 'Acido p-idrossibenzoico', '4-hydroxy-benzoic acid', 'Hydroxybenzoic acid', 'HSDB 7233', 'Acido p-idrossibenzoico [Italian]', 'Kyselina 4-hydroxybenzoova [Czech]', 'EINECS 202-804-9', 'UNII-JG8Z55Y12H', 'CCRIS 8812', 'JG8Z55Y12H', 'DTXSID3026647', 'CHEBI:30763', 'HYDROXYBENZOIC ACID, PARA', 'p-hydroxy benzoic acid', 'AI3-01003', 'p-hydroxy-Benzoic acid', 'NSC-4961', 'Benzoic acid, 4-hydroxy', 'Hydroxybenzenecarboxylic acid', '4-HBA', 'CHEMBL441343', 'DTXCID806647', 'FEMA NO. 3986', 'EC 202-804-9', 'MFCD00002547', '3pcc', '3pch', '4-hydroxy-benzoate', '4-hydroxy benzoic acid', 'Benzoic acid, p-hydroxy', 'WLN: QVR DQ', 'PHB', 'CAS-99-96-7', 'NSC4961', 'SALICYLIC ACID IMPURITY A (EP IMPURITY)', 'SALICYLIC ACID IMPURITY A [EP IMPURITY]', 'DB04242', 'NCGC00166040-01', 'ACETYLSALICYLIC ACID IMPURITY A (EP IMPURITY)', 'ACETYLSALICYLIC ACID IMPURITY A [EP IMPURITY]', 'PROPYL HYDROXYBENZOATE IMPURITY A (EP IMPURITY)', 'PROPYL HYDROXYBENZOATE IMPURITY A [EP IMPURITY]', 'METHYL PARAHYDROXYBENZOATE IMPURITY A (EP IMPURITY)', 'METHYL PARAHYDROXYBENZOATE IMPURITY A [EP IMPURITY]', 'C00156', 'p-Salicylate', 'AE-848/32195059', 'p-hydroxy-Benzoate', '4-hydoxybenzoic acid', '4-hyroxybenzoic acid', 'phenol derivative, 8', '4-hydroxylbenzoic acid', '4-Hydroxy-benzoesaeure', '4-hydroxybenzoi c acid', 'PHLORETIN_met004', '4-hydroxyl benzoic acid', '4-Hydroxybenzoate, III', 'AVOBENZONE_met002', 'para-hydroxy benzoic acid', 'bmse000092', 'bmse000583', 'SCHEMBL4110', 'BIDD:ER0706', '4-Hydroxybenzenecarboxylic acid', 'p-Hydroxybenzoic Acid, Reagent', 'BDBM26194', 'P-HYDROXYBENZOIC ACID [MI]', 'CS-D1180', 'HY-Y0264', 'STR01287', 'Tox21_202342', 'Tox21_303301', 'AC-008', 'BBL011981', 's3754', 'STL138745', '4-HYDROXYBENZOIC ACID [FHFI]', '4-HYDROXYBENZOIC ACID [HSDB]', '4-HYDROXYBENZOIC ACID [INCI]', '4-Hydroxybenzoic acid, >=99%, FG', 'AKOS000119033', 'AM87513', 'CCG-266143', 'NCGC00166040-02', 'NCGC00257058-01', 'NCGC00259891-01', 'H0207', 'NS00005418', '4-Hydroxybenzoic acid, ReagentPlus(R), 99%', 'EN300-21461', 'D86505', '4-Hydroxybenzoic acid, ReagentPlus(R), >=99%', '4-Hydroxybenzoic acid, puriss., >=99.0% (T)', 'A858402', 'Q229970', '46DD083D-BFD3-4CE1-B2D9-6C6D5FEFD3D9', 'J-660066', 'W-100004', '4-Hydroxybenzoic acid, Vetec(TM) reagent grade, 99%', ""2-3-4'-TRIHYDROXY-4-METHOXYBENZOPHENONE_met005"", 'F2191-0237', 'Z104498098', ""2-3-DIHYDROXY-4-METHOXY-4'-ETHOXYBENZOPHENONE_met009"", '4-Hydroxybenzoic acid, certified reference material, TraceCERT(R)', '4-Hydroxybenzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10', '30729-36-3', 'PHBA', 'para-salicylic acid', 'Para Hydroxy Benzoic Acid', 'LR-68', 'FT-0618695', 'FT-0669322', '4-HYDROXYBENZOIC ACID', '4-Hydroxybenzoic acid', '99-96-7']"	138.031694	0.57328	negative	mcebio	pluskal_mce_1D3_I1_id
OKJIRPAQVSHGFK-UHFFFAOYSA-N	OKJIRPAQVSHGFK	CC(=O)NCC(=O)O	CC(=O)NCC(=O)O	N-ACETYLGLYCINE	['N-ACETYLGLYCINE', '543-24-8', 'Aceturic acid', '2-Acetamidoacetic acid', 'Ac-Gly-OH', 'Acetamidoacetic acid', 'Acetylglycine', 'Glycine, N-acetyl-', 'ACETYLAMINO-ACETIC ACID', 'Acetylaminoacetic acid', 'Acetylglycocoll', 'Ethanoylaminoethanoic acid', 'N-acetyl-glycine', '(acetylamino)acetic acid', 'Acetyl Glycine', '2-(Acetylamino)acetic acid', '2-acetamidoacetate', 'NSC 7605', 'MFCD00004275', 'U2UT4677KR', 'CHEBI:40410', 'Acetyl-glycine', 'aceturate', 'NSC-7605', 'acetamidoacetate', 'UNII-U2UT4677KR', 'acetyl-glycin', 'N-acetyl glycine', 'Ac Gly', 'EINECS 208-839-6', 'ethanoylaminoethanoate', 'CH3CONHCH2COOH', 'AI3-17738', 'bmse000610', 'N-acetylglycine sodium salt', 'ACETURIC ACID [MI]', 'SCHEMBL5876', '15N-acetylglycine a-radical', 'CHEMBL289004', 'DTXSID2043793', 'BDBM82197', 'NSC7605', 'HY-Y0069', 'AC8343', 'BBL020087', 's3098', 'STK256622', 'AKOS000118774', 'AB00351', 'AM81782', 'CS-W020121', 'DB02713', 'N-Acetylglycine, ReagentPlus(R), 99%', 'NCGC00320093-01', 'AC-24104', 'AS-12785', 'SY013515', 'DB-030111', 'A0093', 'EU-0096429', 'NS00015106', 'EN300-18561', 'A-1250', 'AB00374931-02', 'AB00374931-04', 'N-Acetylglycine, Vetec(TM) reagent grade, 98%', '10.14272/OKJIRPAQVSHGFK-UHFFFAOYSA-N.1', 'AB-131/40177771', 'N-Acetylglycine Acetylglycine Acetamidoacetic acid', 'doi:10.14272/OKJIRPAQVSHGFK-UHFFFAOYSA-N.1', 'Q15634040', 'Z85886676', '19FC14B9-9BF4-46B1-9A63-D3B6CFB535ED', 'F0921-6976', 'Acetamidoacetic acid; Aceturic acid; Aceturic acid; Acetamidoacetic acid', 'InChI=1/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8', 'N-Acetylglycine-d5', 'N-ACETYL-L-GLYCINE', 'N-ALPHA-ACETYL-GLYCINE', 'ACT08307', 'ALBB-019763', 'FT-0629819', 'Aceturic acid; Acetamidoacetic acid', 'N-ACETYLGLYCINE', 'N-Acetylglycine', '543-24-8']	117.042593	-0.7929000000000002	negative	mcebio	pluskal_mce_1D3_I1_id
QLBZIZLLMNWTHG-UHFFFAOYSA-N	QLBZIZLLMNWTHG	O=Cc1c[nH]c2c1c(O)ccc2	O=Cc1c[nH]c2c1c(O)ccc2	4-hydroxy-1H-indole-3-carbaldehyde	['4-hydroxy-1H-indole-3-carbaldehyde', '81779-27-3', '4-Hydroxyindole-3-carboxaldehyde', '4-hydroxyindole-3-carbaldehyde', 'MFCD05864721', '1H-Indole-3-carboxaldehyde, 4-hydroxy-', '3-formyl-4-hydroxyindole', '4-hydroxy-3-formylindole', '4-HO-I3CHO', '4-hydroxy-3-indolecarbaldehyde', 'SCHEMBL6311826', '3-Formyl-4-hydroxy-1H-indole', '4-hydroxy-3-indolecarboxaldehyde', 'CHEBI:91162', 'DTXSID10431124', 'QLBZIZLLMNWTHG-UHFFFAOYSA-N', 'AMY14640', '4-hydroxy-1h-indole-3-carbalde-hyde', 'AKOS015856470', 'HY-W091541', 'PS-3934', 'PD158432', 'SY109695', 'DB-001845', 'CS-0136886', 'J-515464', 'Q27163098', 'ACT02517', 'FT-0740791', '4-hydroxy-1H-indole-3-carbaldehyde', '4-Hydroxy-1H-indole-3-carbaldehyde', '81779-27-3']	161.047678	0.7404599999999999	negative	mcebio	pluskal_mce_1D3_I1_id
LRFVTYWOQMYALW-UHFFFAOYSA-N	LRFVTYWOQMYALW	O=c1[nH]c(=O)c2c(nc[nH]2)[nH]1	O=c1[nH]c(=O)c2c(nc[nH]2)[nH]1	xanthine	['xanthine', '69-89-6', '2,6-Dihydroxypurine', '2,6-dioxopurine', '1H-Purine-2,6(3H,7H)-dione', 'Xanthin', 'Xanthic oxide', 'Pseudoxanthine', 'Isoxanthine', '1H-Purine-2,6-diol', '9H-Purine-2,6-diol', 'Purine-2,6-diol', '1H-Purine-2,6-dione, 3,7-dihydro-', '3,7-dihydropurine-2,6-dione', '3,7-Dihydro-1H-purine-2,6-dione', '2,6(1,3)-Purinedion', '2,6-Dioxo-1,2,3,6-tetrahydropurine', 'USAF CB-17', 'Xanthine-13C15N2', '9H-xanthine', '3,9-dihydro-1H-purine-2,6-dione', 'XAN', 'Purine-2(3H),6(1H)-dione', '1H-Purine-2,6-dione, 3,9-dihydro-', '9H-Purine-2,6-(1H,3H)-dione', 'Purine-2,6-(1H,3H)-dione', 'NSC 14664', 'EPA Pesticide Chemical Code 116900', 'Purine-2,6(1H,3H)-dione', '1262670-81-4', 'CHEBI:17712', 'AI3-52268', '7H-purine-2,6-diol', '9H-Purine-2,6(1H,3H)-dione', 'MFCD00078453', 'CHEMBL1424', '1AVZ07U9S7', '3,9-dihydropurine-2,6-dione', '2,3,6,9-tetrahydro-1H-purine-2,6-dione', 'NSC-14664', '1H-purine-2,6(3H,9H)-dione', 'Xanthine (VAN)', 'CCRIS 994', 'EINECS 200-718-6', 'UNII-1AVZ07U9S7', 'Dioxopurine', 'Dioxypurin', 'xanthine (2,6-dihydroxypurine)', '7H-xanthine', '2-Oxohypoxanthine', '2,6-dioxypurine', 'Xanthine,(S)', '2,6-Dihydroxypurin', 'Xanthine, 98%', 'Purine-2,3H)-dione', 'Xanthine, >=99%', '2uz9', 'XANTHINE [INCI]', 'XANTHINE [MI]', 'bmse000127', 'MolMap_000070', 'XANTHINE [WHO-DD]', 'Xanthine, p.a., 99%', '9H-Purine-2,3H)-dione', 'Cambridge id 5126190', 'SCHEMBL4965', 'Xanthine (VAN) (8CI)', '2,2,3,6-tetrahydropurine', 'Oprea1_474175', '1H,3H,7H-XANTHINE', '1H,3H,9H-XANTHINE', 'Xanthine, BioUltra, >=99%', 'AMY239', 'GTPL4557', 'DTXSID4035120', '3,7-dihydro-purine-2,6-dione', '3,9-Dihydro-purine-2,6-dione', 'BDBM82009', 'CHEBI:48517', 'LRFVTYWOQMYALW-UHFFFAOYSA-', '2,6-Dihydroxypurine; Isoxanthine', 'HMS1659G11', 'HMS3604G12', 'BCP15189', 'CAS_1188', 'NSC_1188', 'NSC14664', '1H-purine-2,6(3H, 7H)-dione', 'BBL028159', 'BDBM50227193', 'STL064827', 'STL453051', 'AKOS000498219', 'AKOS005208756', 'AKOS015896921', 'AC-8422', 'AM83905', 'CCG-266216', 'CS-W018105', 'DB02134', 'FS-3231', 'HY-W017389', 'SDCCGMLS-0065805.P001', 'CID 5280342', '2,6-Dioxo-1,2,3, 6-tetrahydropurine', 'NCGC00164338-01', 'SY030113', 'DB-015929', '2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'NS00001219', 'S3693', 'X0004', 'EN300-18289', 'C00385', 'D71218', 'Q50980', 'X-0950', 'AB00171825-02', 'A836687', 'Z57825360', '92AB342E-6550-4B2B-AD76-E75AC1C2EB45', '5-Amino-1-(3,4-dichlorophenyl)-1H-pyrazole4-carbonitrile', 'Xanthine, >=99.5% (HPLC), purified by recrystallization', 'InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)', 'FT-0631300', 'xanthine', 'Xanthine', '69-89-6']	152.033425	0.3108599999999998	negative	mcebio	pluskal_mce_1D3_I1_id
HXEACLLIILLPRG-UHFFFAOYSA-N	HXEACLLIILLPRG	O=C(O)C1CCCCN1	O=C(O)C1CCCCN1	piperidine-2-carboxylic acid	['piperidine-2-carboxylic acid', 'DL-Pipecolinic acid', '535-75-1', 'Pipecolic acid', 'Pipecolinic acid', '2-PIPERIDINECARBOXYLIC ACID', '4043-87-2', 'DL-Pipecolic acid', 'pipecolate', 'Dihydrobaikiane', 'Piperolinic acid', 'L-PipecolicAcid', 'Hexahydropicolinic acid', 'DL-Homoproline', 'Acide pipecolique', '(R)-(+)-2-Piperidinecarboxylic acid', '2-Carboxypiperidine', 'MFCD00064347', '(+/-)-Pipecolic acid', 'Hexahydro-2-picolinic acid', '83680-83-5', '2-Pipecolinic acid', 'Pipecolic acid, L-', 'Acide piperidine-carboxylique-2', '.alpha.-Pipecolinic acid', '(+/-)-2-Piperidinecarboxylic Acid', '(+/-)-Pipecolinic acid', '2-Piperidinecarboxylic acidd', 'H254GW7PVV', 'Pipecolic acid, (S)-(-)-', 'CHEBI:17964', '2-Piperidinecarboxylic acid, (S)-', '2-Pyridine(carboxylic acid-13C1)', '(+/-)-Piperidine-2-carboxylic acid', 'NSC-17125', '2-Piperidinecarboxylic acid, (A+/-)-', 'DL-2-PIPERIDINE-D9-CARBOXYLIC ACID', '2-Piperidinecarboxylate', 'MFCD00005981', 'DL-PipecolicAcid', 'Acide pipecolique [French]', '2-piperidinic acid', 'Pipecolic acid, L-(-)-', 'EINECS 208-616-3', 'EINECS 223-737-1', 'NSC 17125', '(D)-(+)-Pipercolicacid', 'UNII-H254GW7PVV', 'Pipecolinate', 'Pipecolinicacid', 'Piperolinate', 'Acide piperidine-carboxylique-2 [French]', 'a-Pipecolinate', 'DL-Pipecolinate', 'DL-Pipecolate', 'MFCD00064346', 'NSC-93089', 'alpha-Pipecolinate', 'Hexahydropicolinate', 'a-Pipecolinic acid', '(+/-)-Pipecolate', 'alpha-Pipecolinic acid', '(+/-)-Pipecolinate', 'Hexahydro-2-picolinate', 'Pipecolic acid free base', '(+/-) pipecolic acid', 'Pipecolinic acid, 98%', 'DL-2-Piperidinecarboxylate', '2-Piperidinylcarboxylic acid', '2-piperidine carboxylic acid', '2-piperidine-carboxylic acid', 'NCIOpen2_001582', 'PIPECOLIC ACID [MI]', 'piperidine-6-carboxylic acid', 'SCHEMBL22016', '(RS)-2-Piperidinecarboxylate', '2-Piperidinecarboxylic acid #', 'dl-2-piperidinecarboxylic acid', 'CHEMBL308408', '(+,-)-PIPECOLIC ACID', '(+/-)-2-Piperidinecarboxylate', 'HXEACLLIILLPRG-UHFFFAOYSA-', 'rac piperidine-2-carboxylic acid', '()-Piperidine-2-carboxylic acid', 'DTXSID40862144', '(RS)-2-Piperidinecarboxylic acid', 'CS-B1313', 'HY-Y0669', 'NSC17125', 'NSC93089', 'PIPECOLIC ACID DL-FORM [MI]', 'AC-691', 's6322', 'STL183326', 'AKOS000120345', 'AKOS016050399', '(.+/-.)-2-Piperidinecarboxylic acid', 'AB00554', 'AC-2835', 'AM90343', 'PS-5851', '2-Piperidinecarboxylic acid, (.+/-.)-', 'SY002975', 'SY003075', 'SY003076', 'DB-038159', 'A7793', 'NS00074152', 'P0442', 'EN300-20680', 'A23910', 'Q7197255', 'W-106353', 'W-111701', 'F2191-0193', 'Z104479780', 'D(+)-Pipecolinic acid;  (R)-(+)-2-Piperidinecarboxylic acid', 'InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)', 'Homoproline', 'l(-)-pipecolinic acid', 'dl-piperidine-2-carboxylic acid', 'h-dl-homopro-oh', 'h-dl-hopro-oh', 'dl-pipercolinic acid', 'DL -Pipecolinic acid', 'DL-Pipecolic acid;H-DL-Pip-OH', 'ACT04791', 'ACT09684', 'FT-0601107', 'FT-0601108', 'FT-0613361', 'FT-0625508', 'FT-0650084', 'FT-0673913', '( inverted exclamation markA)-Piperidine-2-carboxylic acid', 'piperidine-2-carboxylic acid', 'Pipecolic acid', '535-75-1']	129.078979	0.2131000000000001	positive	mcebio	pluskal_mce_1D3_I1_id
DMCPFOBLJMLSNX-UHFFFAOYSA-N	DMCPFOBLJMLSNX	N#CCc1c[nH]c2ccccc12	N#CCc1c[nH]c2ccccc12	3-Indoleacetonitrile	['3-Indoleacetonitrile', '771-51-7', 'Indole-3-acetonitrile', '2-(1H-indol-3-yl)acetonitrile', '3-Indolylacetonitrile', '1H-Indole-3-acetonitrile', '3-(Cyanomethyl)indole', 'Indolylacetonitrile', 'Indoleacetonitrile', 'Indolylacetonitril', '3-Indolacetonitrile', 'Acetonitrile, 3-indolyl-', '1H-Indol-3-ylacetonitrile', 'Indol-3-ylacetonitrile', '(3-Indolyl)acetonitrile', 'USAF CB-29', '(indol-3-yl)acetonitrile', '3-Cyanomethyl-1H-indole', '(1H-indol-3-yl)-acetonitrile', 'NSC 523272', 'Indolyl-3-acetonitrile', 'AG97OFW8JW', '(Indole-3-yl)acetonitrile', '(1H-Indol-3-yl)acetonitrile', 'CHEMBL1812654', 'CHEBI:17566', 'MFCD00005628', 'NSC-523272', 'IAN', 'CCRIS 5807', 'EINECS 212-232-1', 'BRN 0125488', 'AI3-50105', '3-cyanomethylindole', 'b-Indoleacetonitrile', 'beta-Indoleacetonitrile', '3-indolyl-Acetonitrile', 'indole-3-ylacetonitrile', '.beta.-Indoleacetonitrile', 'UNII-AG97OFW8JW', 'beta-indole-3-acetonitrile', 'bmse000488', '1H-indole-3-ylacetonitrile', '3-Indoleacetonitrile, 98%', '5-22-03-00074 (Beilstein Handbook Reference)', '1H-Indol-3-ylacetonitrile #', 'BIDD:GT0196', 'SCHEMBL149254', 'WLN: T56 BMJ D1CN', '2(1H-indol-3-yl)acetonitrile', 'AMY871', 'DTXSID5061118', 'DMCPFOBLJMLSNX-UHFFFAOYSA-', '2-(1H-indol-3-yl)ethanenitrile', '2-(1H-indol-3-yl)-acetonitrile', 'GLXC-26570', 'HY-Y0136', 'BDBM50350241', 'NSC523272', 's6043', 'STK802120', 'AKOS000120379', 'CS-W008768', 'MB00159', 'PS-3276', 'AC-10572', 'PD124092', 'I0024', 'NS00014724', 'EN300-20368', '3-Indoleacetonitrile, purum, >=96.0% (GC)', 'C02938', 'I-5650', 'A838975', 'BRD-K65452854-001-01-5', 'Q27102461', 'Z104477894', '71C17B3A-CA19-4822-A4E7-D424F7074B4C', 'InChI=1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2', '3BO', 'ACT03588', '3-Indoleacetonitrile', '3-Indoleacetonitrile', '771-51-7']	156.068748	1.7508499999999998	missing	mcebio	pluskal_mce_1D3_I1_id
FEWJPZIEWOKRBE-UHFFFAOYSA-N	FEWJPZIEWOKRBE	O=C(O)C(O)C(O)C(=O)O	O=C(O)C(O)C(O)C(=O)O	DL-Tartaric acid	['DL-Tartaric acid', '2,3-Dihydroxysuccinic acid', 'tartaric acid', '2,3-Dihydroxybutanedioic acid', '526-83-0', '133-37-9', 'Racemic acid', 'Uvic acid', 'Traubensaure', 'Racemic tartaric acid', 'DL-Tartrate', 'Paratartaric acid', 'Paratartaric aicd', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-', 'Resolvable tartaric acid', 'NSC62778', 'Tartaric acid D,L', 'Baros', 'CHEBI:15674', 'dl-2,3-dihydroxybutanedioic acid', '(2RS,3RS)-Tartaric acid', 'tartrate', 'E-7050 (2S,3S)-2,3-dihydroxysuccinic acid', 'NSC 148314', 'Tartaric acid, L-(+)-', '2,3-dihydroxy-succinic acid', 'C4H6O6', '1007601-97-9', 'Butanedioic acid, 2,3-dihydroxy-(R*,R*)-(.+/-.)-', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-', 'Tartaric acid (VAN)', 'Kyselina vinna [Czech]', 'NSC155080', 'Tartaric acid [USAN:JAN]', '2,3-Dihydrosuccinic acid', '(.+-.)-Tartaric acid', 'DTXSID5046986', 'd-alpha,beta-Dihydroxysuccinic acid', 'MFCD00071626', 'NSC-148314', 'Kyselina 2,3-dihydroxybutandiova [Czech]', '(+) tartaric acid', '(-) tartaric acid', '1,2-dicarboxylic acid', 'WLN: QVYQYQVQ', '(-) D-Tartaric acid', 'Sal tartar (Salt/Mix)', 'Tartaric acid, (DL)-', 'Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, [S-(R*,R*)]-', 'Malic acid, 3-hydroxy-', '2,3-Dihydroxysuccinicacid', 'Succinic acid,3-dihydroxy', 'SCHEMBL848', 'bmse000167', 'Succinic acid,3-dihydroxy-', '(.+/-.)-Tartaric acid', 'Oprea1_827092', 'TARTARIC ACID, (L)', 'Tartaric acid, (.+-.)-', 'Butanedioic acid,3-dihydroxy-', 'CHEMBL333714', 'Dihydroxysuccinic acid, (DL)-', 'Tartaric acid, (.+/-.)-', 'DTXCID3026986', 'DTXSID501031477', 'HMS3370M15', '(+)-2,3-dihydroxybutanedioic acid', 'BCP14303', 'Tox21_302052', 'MFCD00064206', 'NSC133735', 'NSC148314', 'NSC608773', 's2997', '2,3-Dihydroxysuccinic acid, (DL)-', '3-carboxy-2,3-dihydroxypropanoic acid', 'AKOS000120086', 'AKOS016844048', 'NSC-133735', 'NSC-608773', 'SB44180', 'SB44181', 'SMP2_000051', 'd-.alpha.,.beta.-Dihydroxysuccinic acid', 'NCGC00256063-01', 'NCGC00347131-03', 'AS-10983', 'CAS-133-37-9', 'NCI60_001102', '(+)-2,3-dihydroxy-1,4-butanedioic acid', 'AM20110247', 'CS-0022654', 'FT-0624346', 'FT-0625514', 'FT-0628018', 'FT-0628243', 'FT-0656080', 'FT-0772946', 'FT-0773804', 'NS00078822', 'NS00079339', 'NS00079739', 'T0001', '(+/-)-2,3-dihydroxy-1,4-butanedioic acid', 'EN300-19175', 'A22866', 'Butanedioic acid,3-dihydroxy- [R-(R*,R*)]-', 'A829202', 'Q194322', 'Butanedioic acid,3-dihydroxy-, (R*,R*)-(.+-.)-', 'F2191-0230', 'Z104473036', '1,2-Dihydroxyethane-1,2-dicarboxylic acid;2,3-Dihydrosuccinic acid', '(2S,3S)-(-)-Tartaric acid; D(-)-Threaric acid;D(-)-Dihydroxysuccinic acid', 'Copper, mixt. with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid monopotassium salt', 'Acidum tartaricum', 'Butanedioic acid, 2,3-dihydroxy-, (2R,3R)-rel-', '868-14-4', '(2R,3R)-2,3-Dihydroxybernsteinsaeure', '1,2-Dihydroxyethane-1,2-dicarboxylic acid', 'AI3-06298', 'laevo-(+)-tartaric acid', 'dextro,laevo-tartaric acid', 'L+Tartaric Acid FCC, NF, USP', 'BBL011588', 'STK387106', 'DB-016129', 'DB-016159', 'DB-042899', '87-69-4', 'L-Tartaric acid', '(+)-L-Tartaric acid', '(+)-Tartaric acid', 'L-(+)-Tartaric acid', 'L(+)-Tartaric acid', '(2R,3R)-2,3-dihydroxysuccinic acid', '(2R,3R)-2,3-dihydroxybutanedioic acid', '(R,R)-Tartaric acid', 'Threaric acid', 'L-threaric acid', 'Dextrotartaric acid', 'Natural tartaric acid', '(2R,3R)-(+)-Tartaric acid', '(+)-(R,R)-Tartaric acid', 'Tartaric acid, L-', '(2R,3R)-rel-2,3-Dihydroxysuccinic acid', 'Rechtsweinsaeure', '(2R,3R)-Tartaric acid', '(R,R)-(+)-Tartaric acid', 'FEMA No. 3044', 'Lamb protein (fungal)', 'Butanedioic acid, 2,3-dihydroxy- (2R,3R)-', '(R,R)-tartrate', 'INS NO.334', 'DTXSID8023632', 'CHEBI:15671', '(+)-(2R,3R)-Tartaric acid', 'INS-334', 'Weinsaeure', 'MFCD00064207', 'NSC-62778', 'L-tartarate', '4J4Z8788N8', 'W4888I119H', '138508-61-9', 'E 334', 'E-334', '144814-09-5', '(1R,2R)-1,2-Dihydroxyethane-1,2-dicarboxylic acid', '2, 3-Dihydroxybutanedioic Acid', 'Kyselina vinna', 'Tartarate', '132517-61-4', '(+/-)-Tartaric Acid', 'Succinic acid, 2,3-dihydroxy', 'L(+) tartaric acid', 'L-2,3-Dihydroxybutanedioic acid', 'EINECS 201-766-0', 'NSC 62778', 'Weinsteinsaeure', 'Weinsaure', 'tartaric-acid', 'L-Threaric aci', 'UNII-W4888I119H', 'Kyselina 2,3-dihydroxybutandiova', '4ebt', '(r,r)-tartarate', '(+)-tartarate', '(+)-Weinsaeure', 'l(+)tartaric acid', 'Tartaric acid; L-(+)-Tartaric acid', 'Tartaric acid (TN)', '(+-)-Tartaric acid', 'L-(+) tartaric acid', '(2R,3R)-Tartarate', '1d5r', 'DL TARTARIC ACID', 'TARTARICUM ACIDUM', '2,3-dihydroxy-succinate', 'TARTARIC ACID,DL-', 'EC 201-766-0', 'SCHEMBL5762', 'TARTARIC ACID [II]', 'TARTARIC ACID, DL-', 'Tartaric acid (JP17/NF)', 'TARTARIC ACID [FCC]', 'TARTARIC ACID [JAN]', 'd-a,b-Dihydroxysuccinic acid', 'TARTARIC ACID [INCI]', 'MLS001336057', 'L-TARTARIC ACID [MI]', 'TARTARIC ACID [VANDF]', 'DL-TARTARIC ACID [MI]', 'TARTARIC ACID [MART.]', 'CCRIS 8978', 'DTXCID203632', 'L-(+)-Tartaric acid,  ACS', 'TARTARIC ACID [USP-RS]', 'TARTARIC ACID [WHO-DD]', 'CHEMBL1236315', 'L-(+)-Tartaric acid, BioXtra', 'TARTARICUM ACIDUM [HPUS]', 'UNII-4J4Z8788N8', '(2R,3R)-2,3-tartaric acid', 'TARTARIC ACID (L(+)-)', 'HMS2270G22', 'Pharmakon1600-01300044', 'TARTARIC ACID, DL- [II]', 'TARTARIC ACID, (+/-)-', 'TARTARIC ACID,DL- [VANDF]', 'HY-Y0293', 'STR02377', 'TARTARIC ACID [ORANGE BOOK]', 'BAROS COMPONENT TARTARIC ACID', 'EINECS 205-105-7', 'Tox21_300155', '(2R,3R)-2,3-dihydroxysuccinicacid', 'NSC759609', 's6233', 'TARTARIC ACID [EP MONOGRAPH]', 'L-2,3-DIHYDROXYSUCCINIC ACID', 'AKOS016843282', 'L-(+)-Tartaric acid, >=99.5%', 'CS-W020107', 'DB09459', 'NSC-759609', '(2R,3R)-2,3-dihydroxy-succinic acid', 'Butanedioic acid, 2,3-dihydroxy-; Butanedioic acid, 2,3-dihydroxy-, (R-(R*,R*))-', 'CAS-87-69-4', 'L-(+)-Tartaric acid, AR, >=99%', 'TARTARIC ACID COMPONENT OF BAROS', 'NCGC00247911-01', 'NCGC00254043-01', 'BP-31012', 'SMR000112492', 'SBI-0207063.P001', 'T0025', 'EN300-72271', 'C00898', 'D00103', 'D70248', 'L-(+)-Tartaric acid, >=99.7%, FCC, FG', 'L-(+)-Tartaric acid, ACS reagent, >=99.5%', 'L-(+)-Tartaric acid, BioUltra, >=99.5% (T)', 'J-500964', 'J-520420', 'L-(+)-Tartaric acid, ReagentPlus(R), >=99.5%', 'L-(+)-Tartaric acid, SAJ first grade, >=99.5%', 'L-(+)-Tartaric acid, tested according to Ph.Eur.', 'REL-(2R,3R)-2,3-DIHYDROXYBUTANEDIOIC ACID', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-(+-)-', 'L-(+)-Tartaric acid, JIS special grade, >=99.5%', 'L-(+)-Tartaric acid, natural, >=99.7%, FCC, FG', 'L-(+)-Tartaric acid, p.a., ACS reagent, 99.0%', 'L-(+)-Tartaric acid, Vetec(TM) reagent grade, 99%', 'Q18226455', 'F8880-9012', 'Z1147451717', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-, (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, (theta,theta)-(+-)-', '000189E3-11D0-4B0A-8C7B-31E02A48A51F', 'L-(+)-Tartaric acid, puriss. p.a., ACS reagent, >=99.5%', 'L-(+)-Tartaric acid, certified reference material, TraceCERT(R)', 'Tartaric acid, United States Pharmacopeia (USP) Reference Standard', 'L-(+)-Tartaric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'L-(+)-Tartaric acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%', 'Tartaric Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'DL-Tartaric acid', 'L-Tartaric acid', '87-69-4']	150.016438	-2.1226	negative	mcebio	pluskal_mce_1D3_I1_id
WRYLYDPHFGVWKC-UHFFFAOYSA-N	WRYLYDPHFGVWKC	CC1=CCC(O)(C(C)C)CC1	CC1=CCC(O)(C(C)C)CC1	4-Carvomenthenol	['4-Carvomenthenol', 'Terpinen-4-ol', '562-74-3', '4-Terpineol', 'p-Menth-1-en-4-ol', '1-Terpinen-4-ol', 'Terpinenol-4', '1-p-Menthen-4-ol', 'Terpene-4-ol', '1-Menthene-4-ol', 'TERPINENE-4-OL', '1-para-Menthen-4-ol', '3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-', 'rac Terpinen-4-ol', '(+-)-p-Menth-1-en-4-ol', '(+/-)-Terpinen-4-ol', 'Terpinenolu-4', 'Terpineol-4', '4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol', 'dl-4-Terpineol', 'FEMA No. 2248', '(+/-)-4-Terpineol', 'para-Menth-1-en-4-ol', '4-Carvomenthenol (natural)', '1-Methyl-4-isopropyl-1-cyclohexen-4-ol', '4-Methyl-1-isopropyl-3-cyclohexen-1-ol', 'Terpin-4-en-1-ol', 'CCRIS 9067', 'NSC 147749', 'Terpinine-4-ol', '4-methyl-1-propan-2-ylcyclohex-3-en-1-ol', 'EINECS 209-235-5', 'EINECS 248-910-9', 'UNII-L65MV77ZG6', '4-Methyl-1-(propan-2-yl)cyclohex-3-en-1-ol', 'alpha-terpinen-4-ol', 'BRN 1906603', 'L65MV77ZG6', '1-isopropyl-4-methylcyclohex-3-en-1-ol', 'CHEBI:78884', 'NSC-147749', 'DTXSID4044824', 'HSDB 8264', '(1)-1-(Isopropyl)-4-methylcyclohex-3-en-1-ol', '4-06-00-00250 (Beilstein Handbook Reference)', '4-TERPINEOL, (+/-)-', 'TERPINEN-4-OL,(+/-)-', 'MFCD00001562', '1-(ISOPROPYL)-4-METHYLCYCLOHEX-3-EN-1-OL', 'METHYL-1-(1-METHYLETHYL)-3-CYCLOHEXEN-1-OL', 'L-4-terpineneol', 'L-4-terpineol', 'L-terpinen-4-ol', 'Terpinenolu-4 [Czech]', '(+/-)-1-Isopropyl-4-methyl-3-cyclohexen-1-ol', 'Origanol', 'Terpinen 4-ol', '1-isopropyl-4-methylcyclohex-3-enol', '(-)-1-Isopropyl-4-methyl-3-cyclohexen-1-ol', 'alpha -Terpinen-4-ol', '1-Isopropyl-4-methyl-3-cyclohexen-1-ol, (R)-', '1-isopropyl-4-methyl-cyclohex-3-en-1-ol', '4-TERPINEOL [INCI]', 'SCHEMBL22344', 'TERPINEN-4-OL [FCC]', '(-)-p-Menth-1-en-4-ol', 'CHEMBL507795', '4-CARVOMENTHENOL [FHFI]', 'DTXCID2024824', 'FEMA 2248', '(+/-)-p-Menth-1-en-4-ol', 'Tox21_301785', 'AC1341', 'NSC147749', 's6118', 'AKOS015903412', 'CS-W018032', 'DB12816', 'HY-W017316', 'SB44714', '4-Carvomenthenol, >=95%, FCC, FG', 'NCGC00256250-01', '1-Isopropyl-4-methyl-3-cyclohexen-1-ol', '4-Carvomenthenol, natural, >=95%, FG', 'AS-56462', 'CAS-562-74-3', 'SY012857', 'DB-066063', 'DB-234185', 'M0319', 'NS00013199', 'T1993', 'C17073', 'A918559', 'Q416114', '(-)-4-Hydroxy-4-isopropyl-1-methyl-1-cyclohexene', '(+/-)-4-Hydroxy-4-isopropyl-1-methyl-1-cyclohexene', 'Terpinen 4-ol, primary pharmaceutical reference standard', 'FT-0604405', 'FT-0604437', 'FT-0619472', '3-CYCLOHEXEN-1-OL; 4-METHYL-1-(1-METHYLETHYL)-', '4-Carvomenthenol', 'Terpinen-4-ol', '562-74-3']	154.135765	2.5037000000000003	missing	mcebio	pluskal_mce_1D3_I2_id
YPTJKHVBDCRKNF-UHFFFAOYSA-N	YPTJKHVBDCRKNF	CC(=O)c1c(O)cccc1O	CC(=O)c1c(O)cccc1O	2',6'-Dihydroxyacetophenone	"[""2',6'-Dihydroxyacetophenone"", '699-83-2', '1-(2,6-Dihydroxyphenyl)ethanone', '2,6-Dihydroxyacetophenone', '2-Acetylresorcinol', 'Resorcinol, 2-acetyl-', '1-(2,6-dihydroxyphenyl)ethan-1-one', 'Ethanone, 1-(2,6-dihydroxyphenyl)-', 'gamma-Resacetophenone', 'MFCD00002270', '1,3-Benzenediol, 2-acetyl-', '.gamma.-Resacetophenone', ""Acetophenone, 2',6'-dihydroxy-"", '2,6-dihydroxy acetophenone', 'NSC 615', '2, 6-Dihydroxyacetophenone', 'Acetyl-2,6-dihydroxybenzene', ""2',6'-dihydroxy-acetophenone"", 'CHEMBL454739', '2-Acetyl-1,3-dihydroxybenzene', 'NSC-615', '88BO51G3Y2', '1-(2,6-dihydroxyphenyl)-ethanone', '1-(2,6-dihydroxy-phenyl)-ethanone', '1-[2,6-bis(oxidanyl)phenyl]ethanone', ""1-(2,6-Dihydroxyphenyl)ethanone (2',6'-Dihydroxyacetophenone)"", 'UNII-88BO51G3Y2', ""Sodium Cromoglicate Imp. A (EP); 1-(2,6-Dihydroxyphenyl)ethanone; 2',6'-Dihydroxyacetophenone; Sodium Cromoglicate Impurity A"", 'EINECS 211-833-6', '2-Acetyl-Resorcinol', 'mono acetyl resorcinol', '2-ACETYL RESORCINOL', 'EC 211-833-6', ""Acetophenone,6'-dihydroxy-"", '2-Acetyl-1,3-Benzenediol', '2`,6`-Dihydroxyacetophenone', 'Ethanone,6-dihydroxyphenyl)-', 'BIDD:ER0607', 'SCHEMBL105807', 'NSC615', ""(2',6'-dihydroxy)acetophenone"", ""2'',6''-dihydroxyacetophenone"", ""2\\',6\\'-Dihydroxyacetophenone"", 'laquo gammaRaquo -resacetophenone', 'YPTJKHVBDCRKNF-UHFFFAOYSA-', 'DTXSID00220185', 'CHEBI:173644', 'AMY21894', 'HY-Y0106', ""2',6'-Dihydroxyacetophenone, 97%"", 'BDBM50249071', 'CK2557', 'STL195537', 'ACETOPHENONE, 2,6-DIHYDROXY-', 'AKOS000299253', 'CS-W019984', 'FS-2546', '1-(2,6-Dihydroxyphenyl)ethanone, 9CI', 'NCGC00166008-01', 'AC-10724', ""Acetophenone, 2',6'-dihydroxy- (8CI)"", 'PD158440', 'SY001633', 'DB-020214', 'D1716', 'NS00001185', 'Ethanone, 1-(2,6-dihydroxyphenyl)- (9CI)', 'D-3400', 'EN300-114470', 'A836723', 'AB-131/40185723', 'doi:10.14272/YPTJKHVBDCRKNF-UHFFFAOYSA-N.1', 'SODIUM CROMOGLICATE IMPURITY A [EP IMPURITY]', 'W-203531', 'Q27269919', 'Z1255485184', ""2',6'-Dihydroxyacetophenone, matrix substance for MALDI-MS, >=99.5%"", '2 inverted exclamation mark ,6 inverted exclamation mark -Dihydroxyacetophenone', '2 inverted exclamation marka,6 inverted exclamation marka-Dihydroxyacetophenone', ""2',6'-Dihydroxyacetophenone, matrix substance for MALDI-MS, >=99.5% (HPLC), Ultra pure"", 'InChI=1/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3', '9EQ', 'dihydroxyacetophenone(2,6-)', ""2',6'-dihydroxy acetophenone"", 'ACT00503', 'FT-0610665', ""2',6'-Dihydroxyacetophenone"", '2,6-Dihydroxyacetophenone', '699-83-2']"	152.047344	0.32087	negative	mcebio	pluskal_mce_1D3_I2_id
SULYEHHGGXARJS-UHFFFAOYSA-N	SULYEHHGGXARJS	CC(=O)c1c(O)cc(O)cc1	CC(=O)c1c(O)cc(O)cc1	2',4'-DIHYDROXYACETOPHENONE	"[""2',4'-DIHYDROXYACETOPHENONE"", '89-84-9', '2,4-Dihydroxyacetophenone', '1-(2,4-Dihydroxyphenyl)ethanone', 'Resacetophenone', '4-Acetylresorcinol', 'Resoacetophenone', 'Ethanone, 1-(2,4-dihydroxyphenyl)-', '1-Acetyl-2,4-dihydroxybenzene', 'Resorcinol, 4-acetyl-', '1-(2,4-dihydroxyphenyl)ethan-1-one', ""Acetophenone, 2',4'-dihydroxy-"", 'MFCD00002279', 'NSC 10883', 'UNII-UC3V356VZC', '1-(2,4-dihydroxy-phenyl)-ethanone', 'EINECS 201-945-3', 'UC3V356VZC', 'BRN 1282505', 'CHEBI:18414', '.beta.-Resacetophenone', 'AI3-00866', 'NSC-10883', '4-Acetyl-1,3-benzenediol', '2,4-Dihydroxy Acetophenone', ""2',4'-Dihydroxy-acetophenone"", 'CHEMBL243374', '4-08-00-01792 (Beilstein Handbook Reference)', 'WLN: QR CQ DV1', 'beta-Resacetophenone', '4-Acetyl-Resorcinol', '2,4-dihyroxyacetophenone', '2,4-dihydroxy actophenone', ""2'4'-dihydroxyacetophenone"", '2,4,-dihydroxyacetophenone', '1-Acetylbenzene-2,4-diol', 'RESACETOPHENONE [MI]', 'SCHEMBL26357', 'BIDD:ER0659', 'RESACETOPHENONE [INCI]', '1,3-Dihydroxy-4-acetylbenzene', ""2'',4''-dihydroxyacetophenone"", ""2\\',4\\'-dihydroxyacetophenone"", 'DTXSID4058998', '1-(2,4-Dihydroxyphenyl)-ethanone', 'HY-Y0694', 'NSC10883', 'NSC37559', 'STR03384', ""2',4'-Dihydroxyacetophenone, 99%"", 'BBL012128', 'BDBM50241221', 'NSC-37559', 's4762', 'STK084318', 'AKOS000119522', 'AC-1105', 'CCG-259076', 'CS-W008599', 'FS-3456', '1-(2,4-Dihydroxyphenyl)ethanone, 9CI', 'SY004020', 'AM20041337', 'D0561', 'NS00039344', 'EN300-18418', 'C03663', 'S12324', 'A843341', 'W-100356', 'Q27103063', 'Z57101026', 'F1995-0239', '2 inverted exclamation mark ,4 inverted exclamation mark -Dihydroxyacetophenone', 'InChI=1/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H', '1-?(2,?4-?Dihydroxyphenyl)?ethanone', 'FT-0610122', 'Resacetophenone; 1-\u200b(2,\u200b4-\u200bDihydroxyphenyl)\u200bethanone', ""2',4'-DIHYDROXYACETOPHENONE"", ""2',4'-Dihydroxyacetophenone"", '89-84-9']"	152.047344	0.32087	negative	mcebio	pluskal_mce_1D3_I2_id
ZZLCFHIKESPLTH-UHFFFAOYSA-N	ZZLCFHIKESPLTH	Cc1ccc(-c2ccccc2)cc1	Cc1ccc(-c2ccccc2)cc1	4-Methylbiphenyl	"['4-Methylbiphenyl', '644-08-6', '4-Phenyltoluene', ""4-METHYL-1,1'-BIPHENYL"", '1-Methyl-4-phenylbenzene', 'p-Methylbiphenyl', ""1,1'-Biphenyl, 4-methyl-"", 'p-Methyldiphenyl', '4-Methyldiphenyl', 'Biphenyl, 4-methyl-', 'p-Phenyltoluene', '(4-Methylphenyl)benzene', 'FEMA 3186', '4-methyl-biphenyl', 'FEMA No. 3186', 'NSC 407669', 'DTXSID4047177', 'CHEBI:88448', 'MFCD00008544', 'NSC-407669', '13J700766D', 'Phenyltoluene, p-', 'Methylphenylbenzene, p-', '4-methyl biphenyl', 'EINECS 211-409-0', 'BRN 1904468', 'p-Tolylbenzene', 'UNII-13J700766D', 'p-Methylphenylbenzene', '4-methyl-1', 'methyl biphenyl (4-)', '4-Phenyltoluene, 98%', '4-(4-methylphenyl)benzene', 'METHYLBIPHENYL, 4-', '4-Phenyltoluene, >=98%', '4-05-00-01860 (Beilstein Handbook Reference)', 'P-METHYLBIPHENYL [FHFI]', 'CHEMBL3187976', 'DTXCID2027177', 'ZZLCFHIKESPLTH-UHFFFAOYSA-', '1,1-BIPHENYL, 4-METHYL-', 'Tox21_302610', 'NSC407669', 'STK291008', 'AKOS003364076', 'CS-W017793', 'HY-W017077', 'NCGC00256690-01', 'AC-13456', 'AS-13072', 'CAS-644-08-6', 'PD158340', 'SY049485', '1-methyl-4-phenyl-benzene;4-Methylbiphenyl', 'DB-038173', 'M0563', 'NS00021309', 'A834745', 'W-104843', 'Q27160322', 'InChI=1/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3', 'Biphenyl-4-ylmethylidyne radical', 'ACT08182', 'FT-0618978', '4-Methylbiphenyl', '4-Methylbiphenyl', '644-08-6']"	168.0939	3.2272900000000018	missing	mcebio	pluskal_mce_1D3_I2_id
MNFZZNNFORDXSV-UHFFFAOYSA-N	MNFZZNNFORDXSV	CCN(CC)c1ccc(C=O)cc1	CCN(CC)c1ccc(C=O)cc1	4-(Diethylamino)benzaldehyde	['4-(Diethylamino)benzaldehyde', '120-21-8', '4-Diethylaminobenzaldehyde', 'Benzaldehyde, 4-(diethylamino)-', 'p-(Diethylamino)benzaldehyde', 'p-Formyl-N,N-diethylaniline', 'Benzaldehyde, p-(diethylamino)-', '4-(N,N-Diethylamino)benzaldehyde', 'NSC 8782', 'p-DIETHYLAMINOBENZALDEHYDE', 'CHEBI:86194', 'S640XWL10H', 'CHEMBL3416563', 'DTXSID0021963', 'NSC-8782', '4-(Diethylamino)-Benzaldehyde', 'p-N,N-diethylaminobenzaldehyde', 'EINECS 204-377-4', 'UNII-S640XWL10H', 'N,N-Diethyl-4-formylaniline', 'AI3-05886', 'MFCD00003382', 'p-Diethylaminobenzaldhyde', 'p-diethylamino-benzaldehyde', '4-diethylamino benzaldehyde', '4-diethylamino-benzaldehyde', '4-(diethylamino) benzaldehyde', 'SCHEMBL195135', 'DTXCID901963', '4-N,N-Diethylamino benzaldehyde', '4-Diethylaminobenzaldehyde, 99%', 'NSC8782', '4-(N,N-diethyl)aminobenzaldehyde', 'BENZALDEHYDE,4-DIETHYLAMINO', '4-FORMYL-N,N-DIETHYLANILINE', 'DIETHYLAMINOBENZALDEHYDE, P-', 'Tox21_303895', 'BDBM50076742', 'STK187548', 'AKOS000118909', 'CS-W017361', 'HY-W016645', 'PS-6119', 'SB66335', 'P-(N,N-DIETHYLAMINO)BENZALDEHYDE', '4-(N,N-DIETHYLAMINE)BENZALDEHYDE', 'NCGC00357151-01', 'BP-21432', 'CAS-120-21-8', 'DB-041543', 'D0463', 'NS00021561', 'EN300-18276', 'A804467', 'W-108483', 'Q27158973', 'Z57772436', 'F2190-0606', 'InChI=1/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H', 'p-diethylamino benzaldehyde', 'FT-0618338', '4-(Diethylamino)benzaldehyde', '4-Diethylaminobenzaldehyde', '120-21-8']	177.115364	1.90998	positive	mcebio	pluskal_mce_1D3_I2_id
VZCYOOQTPOCHFL-OWOJBTEDSA-N	VZCYOOQTPOCHFL	O=C(O)C=CC(=O)O	O=C(O)/C=C/C(=O)O	fumaric acid	['fumaric acid', '110-17-8', 'trans-Butenedioic acid', 'Allomaleic acid', 'fumarate', 'Lichenic acid', 'Boletic acid', '(2E)-but-2-enedioic acid', '2-Butenedioic acid', 'Tumaric acid', 'trans-1,2-Ethylenedicarboxylic acid', '(E)-2-Butenedioic acid', 'Allomalenic acid', 'But-2-enedioic acid', 'trans-2-Butenedioic acid', 'Butenedioic acid', 'Fumaricum acidum', '2-Butenedioic acid, (E)-', 'Kyselina fumarova', '2-Butenedioic acid (E)-', 'USAF EK-P-583', 'Butenedioic acid, (E)-', 'FEMA No. 2488', '(2E)-2-butenedioic acid', 'Caswell No. 465E', 'FEMA Number 2488', 'NSC-2752', 'Fumarsaeure', '(E)-but-2-enedioic acid', 'Allomaleic-acid', 'Boletic-acid', '2-Butenedioic acid (2E)-', '1,2-Ethylenedicarboxylic acid, (E)', 'CCRIS 1039', 'HSDB 710', '2-(E)-Butenedioic acid', 'trans-but-2-enedioic acid', 'U-1149', '(E)-Butenedioic acid', '1,2-Ethenedicarboxylic acid, trans-', 'EPA Pesticide Chemical Code 051201', '6915-18-0', 'AI3-24236', 'EINECS 203-743-0', 'BRN 0605763', 'Fumaric acid (NF)', 'Fumaric acid [NF]', 'INS NO.297', 'DTXSID3021518', 'UNII-88XHZ13131', 'CHEBI:18012', 'INS-297', 'NSC2752', 'ethylenedicarboxylic acid', 'Maleic-2,3-d2 acid', '88XHZ13131', 'E297', 'DTXCID601518', 'Maleic acid-2,3-13C2', 'E-297', '2(TRANS)-BUTENEDIOIC ACID', 'EC 203-743-0', 'FC 33', '4-02-00-02202 (Beilstein Handbook Reference)', 'MFCD00002700', 'fum', 'Lichenic acid (VAN)', 'FUMARIC ACID (II)', 'FUMARIC ACID [II]', '(E)-2-Butenedioate', 'Fumaric acid 1000 microg/mL in Acetonitrile:Water', 'Kyselina fumarova [Czech]', 'FUMARIC ACID (MART.)', 'FUMARIC ACID [MART.]', 'FUMARIC ACID (USP-RS)', 'FUMARIC ACID [USP-RS]', '(2E)-but-2-enedioate', 'FUMARIC ACID (USP IMPURITY)', 'FUMARIC ACID [USP IMPURITY]', 'Donitic acid', 'but-2-enedioicacid', 'CAS-110-17-8', 'fumarate, 10', 'trans-1,2-Ethenedicarboxylic acid', 'MALIC ACID IMPURITY A (EP IMPURITY)', 'MALIC ACID IMPURITY A [EP IMPURITY]', '(E)-1,2-Ethylenedicarboxylic acid', 'trans-1,2-Ethylenediccarboxylic acid', 'E-2-Butenedioic acid', 'Fumaric acid (8CI)', '26099-09-2', 'FC 33 (acid)', 'SODIUM AUROTHIOMALATE IMPURITY B (EP IMPURITY)', 'SODIUM AUROTHIOMALATE IMPURITY B [EP IMPURITY]', 'Futrans-2-Butenedioic Acid', 'fumarsaure', 'Allomaleate', 'Boletate', 'Lichenate', 'Acido lichenico', 'fumeric acid', 'Acido boletico', 'Acido fumarico', 'Acido allomaleico', 'trans-Butenedioate', 'NCGC00091192-02', 'Fumaric Acid,(S)', 'trans-2-Butendisaure', 'trans-2-Butenedioate', '2-(E)-Butenedioate', 'Fumaric acid, 99%', 'Acido trans butendioico', 'trans-Ethylendicarbonsaure', '(Trans)-butenedioic acid', 'F0067', 'Fumaric acid, >=99%', 'FEMA Number: 2488', 'bmse000083', 'FUMARIC ACID [MI]', 'WLN: QV1U1VQ-T', 'FUMARIC ACID [FCC]', 'SCHEMBL1177', 'FUMARIC ACID [FHFI]', 'FUMARIC ACID [HSDB]', 'FUMARIC ACID [INCI]', 'FUMARIC ACID [VANDF]', 'MLS002454406', '1,2-ethylenedicarboxylic acid', '2-butenedioic acid, (2E)-', '(2E)-2-Butenedioic acid #', 'FUMARIC ACID [WHO-DD]', 'CHEMBL503160', 'FUMARICUM ACIDUM [HPUS]', 'trans-1,2-Ethylenedicarboxylate', 'BDBM26122', 'CHEBI:22958', 'HMS2270C12', 'Pharmakon1600-01301022', 'Fumaric acid, >=99.0% (T)', 'AMY30339', 'STR02646', 'Acido trans 1,2-etenedicarbossilico', 'Tox21_201769', 'Tox21_302826', '2-Butenedioic acid (2E)- (9CI)', 'Acido trans 1,2-etilendicarbossilico', 'Fumaric acid, >=99%, FCC, FG', 'NSC760395', 's4952', 'AKOS000118896', 'Fumaric acid, qNMR Standard for DMSO', 'CCG-266065', 'CS-W016599', 'DB01677', 'HY-W015883', 'NSC-760395', 'USEPA/OPP Pesticide Code: 051201', 'NCGC00091192-01', 'NCGC00091192-03', 'NCGC00256360-01', 'NCGC00259318-01', 'BP-13087', 'Fumaric acid, tested according to USP/NF', 'LS-12976', 'SMR000112117', 'Fumaric acid, puriss., >=99.5% (T)', 'NS00074156', 'EN300-17996', 'Fumaric acid, Vetec(TM) reagent grade, 99%', '1, (E)', 'C00122', 'D02308', 'D85166', 'Q139857', 'Fumaric acid, BioReagent, suitable for cell culture', 'J-002389', 'Fumarate; 2-Butenedioic acid; Trans-Butenedioic acid', 'Z57127460', 'F8886-8257', 'Fumaric acid, certified reference material, TraceCERT(R)', '26B3632D-E93F-4655-90B0-3C17855294BA', 'Fumaric acid, anhydrous, free-flowing, Redi-Dri(TM), >=99%', 'Fumaric acid, European Pharmacopoeia (EP) Reference Standard', 'Fumaric acid, United States Pharmacopeia (USP) Reference Standard', 'Fumaric Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '123548-45-8', 'Maleic Acid (MA)', 'Fumaric Acid (FA)', 'Fumaric Acid (Fragrance Grade)', 'fumaric acid', 'Fumaric acid', '110-17-8']	116.010959	-0.2881999999999998	negative	mcebio	pluskal_mce_1D3_I2_id
JXDYKVIHCLTXOP-UHFFFAOYSA-N	JXDYKVIHCLTXOP	O=C1Nc2ccccc2C1=O	O=C1Nc2ccccc2C1=O	Isatin	['Isatin', '91-56-5', '1H-Indole-2,3-dione', 'Indoline-2,3-dione', '2,3-Indolinedione', 'INDOLE-2,3-DIONE', 'Isatine', 'Tribulin', '2,3-Diketoindoline', '2,3-Dioxoindoline', 'Pseudoisatin', 'Isatic acid lactam', 'Isotin', 'Isatinic acid anhydride', '2,3-Ketoindoline', 'o-Aminobenzoylformic anhydride', '2,3-dihydro-1H-indole-2,3-dione', '2,3-Dioxo-2,3-dihydroindole', 'NSC 9262', '84788-92-1', 'MFCD00005718', '1186480-61-4', '2,3-dihydroindole-2,3-dione', 'CHEMBL326294', 'DTXSID3038694', 'CHEBI:27539', 'NSC-9262', '82X95S7M06', 'EINECS 202-077-8', 'BRN 0383659', 'AI3-03111', '3-Indolinedione', 'UNII-82X95S7M06', 'indol-2', 'Indole-2', 'hydroxy-3-indolone', 'Isatin, p.a.', '3-hydroxy-2-indolone', 'Isatin (Compound 1)', 'Isatin, technical grade', '2H-indole-2,3-dione', 'ISATIN [INCI]', 'ISATIN [MI]', 'EC 202-077-8', 'WLN: T56 BMVVJ', 'SCHEMBL34016', '5-21-10-00221 (Beilstein Handbook Reference)', 'MLS001066355', 'DTXCID1018694', '2,3-Dihydro-indole-2,3-dione', 'BDBM11022', 'NSC9262', 'HMS2267D18', 'HMS3885P18', 'S00335a', 'BCP15996', 'HY-Y0265', '2,3-dihydro-1H-indol-2,3-dione', 'Tox21_202876', 's4717', 'STK387523', 'AKOS000119125', 'CCG-266182', 'CS-W020128', 'DB02095', 'SB64041', 'CAS-91-56-5', 'NCGC00246983-01', 'NCGC00260422-01', 'AC-10666', 'AS-10908', 'SMR000471835', 'SY005277', 'DB-061345', 'AM20050218', 'I0080', 'NS00005535', 'EN300-17956', 'D70304', 'I-7800', 'I-7801', 'A843979', 'Q421348', 'F9995-1662', 'Isatin, for spectrophotometric det. of proline and thiophene, >=99.0%', 'InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11', 'Indoline-2,3-dione;2,3-Dioxo-2,3-dihydroindole; Isatic acid lactam; Isotin', '3-Hydroxy-2H-indol-2-one', 'BB 0295136', 'FT-0627212', 'FT-0728767', 'Isatin', 'Isatin', '91-56-5']	147.032028	0.38608	missing	mcebio	pluskal_mce_1D3_I2_id
BBZCPUCZKLTAJQ-UHFFFAOYSA-N	BBZCPUCZKLTAJQ	CC1C(=O)Nc2ccccc21	CC1C(=O)Nc2ccccc21	3-Methyloxindole	['3-Methyloxindole', '1504-06-9', '3-Methyl-2-oxindole', '3-Methylindolin-2-one', '3-methyl-1,3-dihydroindol-2-one', '2H-Indol-2-one, 1,3-dihydro-3-methyl-', '3-Methyloxyindole', '3-Methyl-2-indolinone', '3-methyl-2,3-dihydro-1H-indol-2-one', '3-methyl-1,3-dihydro-2H-indol-2-one', '3-methyl-1,3-dihydro-indol-2-one', 'MFCD04037370', '1,3-dihydro-3-methyl-2H-Indol-2-one', 'M6O509COF9', 'C02366', 'UNII-M6O509COF9', 'ATROXINDOLE', '3-Methyl-3H-indol-2-ol', 'SCHEMBL260994', '3-Methyl-2-oxindole, 96%', 'AMY012', '2-INDOLINONE, 3-METHYL', 'CHEBI:17397', 'DTXSID30933933', 'AKOS005203128', 'CS-W018206', 'HY-W017490', 'SB66128', '3-METHYL-1H-INDOL-2(3H)-ONE', 'AS-63074', 'J70.978F', 'PD065646', 'SY107448', '3-METHYL-2-INDOLINONE, (+/-)-', 'NS00074027', 'EN300-42061', 'D84199', 'Q-102635', 'Z425452744', '2H-Indol-2-one,1,3-dihydro-3-methyl-', 'FT-0651716', '3-Methyloxindole', '3-Methylindolin-2-one', '1504-06-9']	147.068414	1.30688	missing	mcebio	pluskal_mce_1D3_I2_id
QAWIHIJWNYOLBE-OKKQSCSOSA-N	QAWIHIJWNYOLBE	NC(C(=O)O)C1CC(Cl)=NO1	N[C@H](C(=O)O)[C@@H]1CC(Cl)=NO1	acivicin	['acivicin', '42228-92-2', 'Antibiotic AT 125', 'AT-125', 'Acivicine', 'AT 125', 'Acivicino', 'Acivicinum', 'NSC-163501', 'ACIA', 'NSC 163501', 'U 42126', 'U-42,126', 'NSC163501', '(2S)-2-Amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid', 'U-42126', '(alphaS,5S)-alpha-Amino-3-chloro-2-isoxazoline-5-acetic acid', 'U 42,126', 'DTXSID0046010', 'CHEBI:74545', '(S)-2-Amino-2-((S)-3-chloro-4,5-dihydroisoxazol-5-yl)acetic acid', 'O0X60K76I6', '(alpha-S,5S)-alpha-Amino-3-chloro-4,5-dihydro-5-isoxazoleacetic acid', '(2S)-Amino[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]ethanoic acid', 'Acivicin [USAN:INN]', 'Acivicine [INN-French]', 'Acivicinum [INN-Latin]', 'Acivicino [INN-Spanish]', 'UNII-O0X60K76I6', 'NCGC00095996-01', 'AT-125;U-42126', 'BRN 1074648', 'Spectrum_000343', 'ACIVICIN [USAN]', 'Acivicin (USAN/INN)', 'ACIVICIN [INN]', 'Spectrum3_001857', 'Spectrum4_000902', 'Spectrum5_001706', '(S-(R*,R*))-4,5-Dihydro-alpha-amino-3-chloro-5-isoxazoleacetic acid', 'ACIVICIN [MART.]', 'ACIVICIN [WHO-DD]', 'NCIMech_000028', 'SCHEMBL4159', 'BSPBio_003274', 'KBioGR_001364', 'KBioSS_000823', 'DivK1c_000672', 'SPECTRUM1502002', 'Acivicin, >=98% (HPLC)', 'CHEMBL1231101', 'DTXCID8026010', 'GTPL11402', 'HMS502B14', 'KBio1_000672', 'KBio2_000823', 'KBio2_003391', 'KBio2_005959', 'KBio3_002775', 'NINDS_000672', 'QAWIHIJWNYOLBE-OKKQSCSOSA-N', 'AT125', 'Tox21_111545', '(alphaS,5S)-alpha-Amino-3-chlor-4,5-dihydro-5-isoxazolylessigsaeure', 'CCG-35436', 'MFCD00866432', 'NSC823856', 'AKOS027327575', 'CS-W017302', 'HY-W016586', 'NSC-823856', 'IDI1_000672', 'NCGC00178172-01', 'AS-56028', 'NCI60_001241', 'CAS-42228-92-2', 'NS00076158', 'D02755', 'A825818', 'Q4674217', '5-Isoxazoleacetic acid,5-dihydro-, [S-(R*,R*)]-', 'BRD-K11632748-001-02-5', 'alphaS-amino-3-chloro-4,5S-dihydro-5-isoxazoleacetic acid', '(2S)-amino[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]ethanoic acid', '(S)-2-Amino-2-((S)-3-chloro-4,5-dihydroisoxazol-5-yl)aceticacid', '(2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]acetic acid', '(2S)-amino[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid', '(alphaS,5S)-alpha-amino-3-chloro- 4,5-dihydro-5-isoxazol-acetic acid', '(alphaS,5S)-alpha-amino-3-chloro-4,5-dihydro-5-isoxazol-acetic acid', '(alphaS,5S)-alpha-amino-3-chloro-4,5-dihydro-5-isoxazole acetic acid', '(alphaS,5S)-alpha-Amino-3-chloro-4,5-dihydro-5-isoxazoleacetic Acid', '.alpha.-Amino-3-chloro-4,5-dihydro-[S-(R*,R*)]-5-isoxazoleacetatic acid', '5-Isoxazoleacetic acid, alpha-amino-3-chloro-4,5-dihydro-, (S-(R*,R*))-', '5-ISOXAZOLEACETIC ACID, .ALPHA.-AMINO-3-CHLORO-4,5-DIHYDRO-, (S-(R*,R*))-', '5-ISOXAZOLEACETIC ACID, 4,5-DIHYDRO-alpha-AMINO-3-CHLORO-, (S-(R*,R*))-', '161922-40-3', 'Acivicin (hydrochloride)', '(S)-2-Amino-2-((S)-3-chloro-4,5-dihydroisoxazol-5-yl)acetic acid hydrochloride', 'starbld0002113', 'HY-W016586A', 'MS-23178', 'CS-0140221', 'AT-125 (hydrochloride); U-42126 (hydrochloride)', 'acivicin', 'Acivicin (hydrochloride)', '161922-40-3']	178.01452	-0.2604999999999999	missing	mcebio	pluskal_mce_1D3_I3_id
JECYUBVRTQDVAT-UHFFFAOYSA-N	JECYUBVRTQDVAT	CC(=O)c1ccccc1O	CC(=O)c1ccccc1O	2'-Hydroxyacetophenone	"[""2'-Hydroxyacetophenone"", '118-93-4', '1-(2-Hydroxyphenyl)ethanone', '2-Acetylphenol', 'O-HYDROXYACETOPHENONE', 'o-Acetylphenol', 'o-Hydroxyphenyl methyl ketone', '104809-67-8', '1-(2-Hydroxyphenyl)Ethan-1-One', '2-Hydroxyphenyl methyl ketone', ""Acetophenone, 2'-hydroxy-"", 'Ethanone, 1-(2-hydroxyphenyl)-', 'Methyl 2-hydroxyphenyl ketone', 'Acetophenone, o-hydroxy-', 'USAF KE-20', ""2/'-Hydroxyacetophenone"", 'FEMA No. 3548', '125507-95-1', 'NSC 16933', '2-Hydroxyacetylbenzene', '1-(2-hydroxyphenyl)-ethanone', 'CHEMBL3187012', 'DTXSID7040285', '2-Acetophenol', 'MFCD00002219', 'NSC-16933', '3E533Z76W0', '2,4-Cyclohexadien-1-one, 6-(1-hydroxyethylidene)- (9CI)', 'WLN: QR BV1', 'Ethanone, 1-(hydroxyphenyl)-', 'FEMA 3548', 'Paracetamol Impurity I', 'EINECS 204-288-0', 'BRN 0386123', 'o-acetyl phenol', 'AI3-12134', 'UNII-3E533Z76W0', '2,4-Cyclohexadien-1-one, 6-(1-hydroxyethylidene)-', 'orthohydroxyacetophenone', ""2'-Hydorxyacetophenone"", '2`-Hydroxyacetophenone', ""2'-hydroxy-acetophenone"", ""2\\'-Hydroxyacetophenone"", '1-(hydroxyphenyl)ethanone', '1-(2-Hydroxyphenyl)etanone', 'SCHEMBL40865', '4-08-00-00320 (Beilstein Handbook Reference)', 'ACETOPHENONE,2-HYDROXY', '1-(2-hydroxy-phenyl)ethanone', '1-(2-hydroxy phenyl)-ethanone', '1-(2-hydroxy-phenyl)-ethanone', 'DTXCID5020285', 'NSC9263', ""2'-Hydroxyacetophenone, >=98%"", 'CHEBI:145716', '1-(2-Hydroxyphenyl)ethanone, 9CI', ""Acetophenone, 2'-hydroxy- (8CI)"", 'Ethanone,1-(2-hydroxyphenyl)-, labeled with carbon-14 (9CI)', 'HY-Y1426', 'NSC-9263', 'NSC16933', 'NSC44452', 'STR00372', 'Tox21_301119', '2-HYDROXYACETOPHENONE [FHFI]', 'BBL012126', 'BDBM50140214', 'NSC-44452', 's9375', 'STL163508', '2`-Hydroxyacetophenone 2-Acetylphenol', 'AKOS000118832', 'AC-5622', 'CCG-266129', 'CS-W020051', 'PS-3396', 'NCGC00248294-01', 'NCGC00257527-01', 'BP-13220', 'CAS-118-93-4', ""2'-Hydroxyacetophenone, analytical standard"", 'DB-269423', 'AM20060222', 'H0192', 'NS00020731', 'PARACETAMOL IMPURITY I [EP IMPURITY]', 'EN300-18385', ""2'-Hydroxyacetophenone, ReagentPlus(R), 99%"", 'D70588', ""2'-Hydroxyacetophenone (Acetaminophen Impurity I)"", 'A801063', 'A804129', 'W-108529', 'Q27257104', 'Z57101014', ""2'-Hydroxyacetophenone, Vetec(TM) reagent grade, 98%"", 'F1908-0162', ""1-(6-hydroxycyclohexa-2,4-dien-1-yl)ethanone;2'-Hydroxyacetophenone"", 'InChI=1/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H', '1-(2-Hydroxyphenyl)ethanone; Paracetamol Imp. I (EP); 2-Hydroxyacetophenone; Paracetamol Impurity I', 'ortho-hydroxyacetophenone', 'ACT05307', 'FT-0612573', 'FT-0652315', 'FT-0669287', 'o-Hydroxyacetophenone; o-Acetylphenol', ""2'-Hydroxyacetophenone"", ""2'-Hydroxyacetophenone"", '118-93-4']"	136.052429	1.07768	missing	mcebio	pluskal_mce_1D3_I3_id
POULHZVOKOAJMA-UHFFFAOYSA-N	POULHZVOKOAJMA	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)O	lauric acid	['lauric acid', 'DODECANOIC ACID', '143-07-7', 'n-Dodecanoic acid', 'Dodecylic acid', 'Laurostearic acid', 'Vulvic acid', 'Dodecoic acid', 'Duodecylic acid', '1-Undecanecarboxylic acid', 'Aliphat No. 4', 'Ninol AA62 Extra', 'Wecoline 1295', 'Hydrofol acid 1255', 'Hydrofol acid 1295', 'Duodecyclic acid', 'Hystrene 9512', 'Univol U-314', 'Lauric acid, pure', 'Dodecylcarboxylate', 'Lauric acid (natural)', 'Laurinsaeure', 'Undecane-1-carboxylic acid', 'ABL', 'NSC-5026', 'FEMA No. 2614', 'laurate', 'C-1297', 'Philacid 1200', 'CCRIS 669', 'C12:0', 'Emery 651', 'Lunac L 70', 'CHEBI:30805', 'HSDB 6814', 'EINECS 205-582-1', 'UNII-1160N9NU9U', 'BRN 1099477', 'n-Dodecanoate', 'Kortacid 1299', 'Dodecanoic Acid Anion', 'DTXSID5021590', 'Prifrac 2920', 'AI3-00112', 'Lunac L 98', 'Univol U 314', 'Prifac 2920', '1160N9NU9U', 'MFCD00002736', 'DAO', 'DTXCID801590', 'CH3-[CH2]10-COOH', 'NSC5026', 'EC 205-582-1', 'dodecylate', 'laurostearate', 'vulvate', '4-02-00-01082 (Beilstein Handbook Reference)', 'DODECANOIC ACID  (LAURIC ACID)', '1-undecanecarboxylate', 'LAURIC ACID (USP-RS)', 'LAURIC ACID [USP-RS]', 'CH3-(CH2)10-COOH', '8000-62-2', 'CAS-143-07-7', 'SMR001253907', 'laurinsaure', 'dodecanic acid', 'Nuvail', 'lauric-acid', 'Acide Laurique', 'n-Dodecanoicacid', '3uil', 'Lauric acid (NF)', 'DODECANOICACID', 'fatty acid 12:0', 'Lauric Acid, Reagent', 'Nissan NAA 122', 'Emery 650', 'Dodecanoic acid, 98%', 'Dodecanoic acid, 99%', 'Guaranteed Reagent,99%', 'Dodecanoic (Lauric) acid', 'LAURIC ACID [MI]', 'bmse000509', 'LAURIC ACID [FCC]', 'LAURIC ACID [FHFI]', 'LAURIC ACID [INCI]', 'SCHEMBL5895', 'NCIOpen2_009480', 'MLS002177807', 'MLS002415737', 'WLN: QV11', 'Dodecanoic acid (lauric acid)', 'LAURIC ACID [WHO-DD]', 'Dodecanoic acid, >=99.5%', 'Edenor C 1298-100', 'DODECANOIC ACID [HSDB]', 'CHEMBL108766', 'GTPL5534', 'NAA 122', 'NAA 312', 'HMS2268C14', 'HMS3649N06', 'HY-Y0366', 'STR08039', 'Dodecanoic acid, analytical standard', 'Lauric acid, >=98%, FCC, FG', 'Tox21_202149', 'Tox21_303010', 'BDBM50180948', 'LMFA01010012', 's4726', 'STL281860', 'AKOS000277433', 'CCG-266587', 'DB03017', 'FA 12:0', 'HYDROFOL ACID 1255 OR 1295', 'NCGC00090919-01', 'NCGC00090919-02', 'NCGC00090919-03', 'NCGC00256486-01', 'NCGC00259698-01', 'AC-16451', 'BP-27913', 'Dodecanoic acid, >=99% (GC/titration)', 'LAU', 'Dodecanoic acid, purum, >=96.0% (GC)', 'Lauric acid, natural, >=98%, FCC, FG', 'CS-0015078', 'L0011', 'NS00008441', 'EN300-19951', 'C02679', 'D10714', 'A808010', 'LAURIC ACID (CONSTITUENT OF SAW PALMETTO)', 'Q422627', 'SR-01000838338', 'J-007739', 'SR-01000838338-3', 'F0001-0507', 'LAURIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Z104476194', '76C2A2EB-E8BA-40A6-8032-40A98625ED7B', 'Lauric acid, European Pharmacopoeia (EP) Reference Standard', 'Lauric acid, United States Pharmacopeia (USP) Reference Standard', 'Lauric Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '203714-07-2', '7632-48-6', 'InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14', 'Lauric Acid 652', 'Lauric acid-1,2-[13C2]', 'Lauric acid-1,12-[13C2]', 'Lauric acid-1,2,3,4-[13C4]', 'FT-0625572', 'FT-0695772', 'A16350', 'lauric acid', 'Lauric acid', '143-07-7']	200.17763	3.991900000000002	missing	mcebio	pluskal_mce_1D3_I3_id
OKPYIWASQZGASP-UHFFFAOYSA-N	OKPYIWASQZGASP	C=C(C)C(=O)NCC(C)O	C=C(C)C(=O)NCC(C)O	N-(2-Hydroxypropyl)methacrylamide	['N-(2-Hydroxypropyl)methacrylamide', '21442-01-3', 'N-(2-hydroxypropyl)-2-methylprop-2-enamide', 'Duxon', '2-Propenamide,N-(2-hydroxypropyl)-2-methyl-', 'R3F262Z4E0', '2-Propenamide, N-(2-hydroxypropyl)-2-methyl-', 'MFCD00080531', 'N-(2-HYDROXYPROPYL) METHACRYLAMIDE', 'UNII-R3F262Z4E0', '40704-75-4', '1-(METHACRYLOYLAMINO)PROPAN-2-OL', 'ACRYLAMIDE, N-(2-HYDROXYPROPYL)-2-METHYL-', 'HPMA polymer', 'SCHEMBL16097', 'DTXSID30944024', 'poly(hydroxypropyl methacrylamide)', 'AKOS006344692', 'HY-W077028', 'SS-4855', 'SY238096', '2-Hydroxypropyl methacrylamide, 99% (GC)', 'DB-045587', 'CS-0115777', 'H1770', 'N-(2-hydroxypropyl)-2-methyl-2-propenamide', '2-methyl-N-(2-oxidanylpropyl)prop-2-enamide', 'D94852', 'A815380', 'Q27287739', 'N-(2-Hydroxypropyl)-2-methyl-prop-2-enamide, AldrichCPR', 'N-(2-Hydroxypropyl)-2-methyl-prop-2-enamide', 'FT-0602791', 'N-(2-Hydroxypropyl)methacrylamide', 'N-(2-Hydroxypropyl)methacrylamide', '21442-01-3']	143.094629	0.0595	positive	mcebio	pluskal_mce_1D3_I3_id
XYIBRDXRRQCHLP-UHFFFAOYSA-N	XYIBRDXRRQCHLP	CCOC(=O)CC(C)=O	CCOC(=O)CC(C)=O	ethyl acetoacetate	['ethyl acetoacetate', 'ethyl 3-oxobutanoate', '141-97-9', 'ethyl acetylacetate', 'diacetic ether', 'ethyl 3-oxobutyrate', 'Acetoacetic ester', 'Butanoic acid, 3-oxo-, ethyl ester', 'acetoacetic acid, ethyl ester', 'ethyl acetylacetonate', '3-oxobutanoic acid ethyl ester', 'Active acetylacetate', 'Ethyl acetyl acetate', 'active acetyl acetate', 'ethyl beta-ketobutyrate', 'Ethylacetacetat', 'ACETOACETIC ACID ETHYL ESTER', 'ethyl-acetoacetate', 'Acetoctan ethylnaty', '3-Oxo-butyric acid ethyl ester', '1-Ethoxybutane-1,3-dione', 'ETHYLACETOACETATE', '3-Oxobutyric Acid Ethyl Ester', 'FEMA No. 2415', 'NSC 8657', 'Ethylester kyseliny acetoctove', 'CCRIS 1343', 'HSDB 402', 'UNII-IZP61H3TB1', 'EAA', 'EINECS 205-516-1', 'IZP61H3TB1', 'ethyl-3-oxobutanoate', 'CHEBI:4893', 'DTXSID2027092', 'AI3-00066', 'butanoic acid, 3-oxo-ethyl ester', 'NSC-8657', 'ETHYL 3-OXYBUTANOATE', 'DTXCID207092', 'ethyl 2-methyl-3-oxopropionate', 'NSC-657', 'EC 205-516-1', 'NSC-37390', 'ETHYL ACETOACETATE (3-13C)', 'ETHYL ACETOACETATE (2,4-13C2)', 'ETHYL ACETOACETATE (3,4-13C2)', 'ETHYL ACETOACETATE (1,3-13C2)', 'Ethylacetacetat [Czech]', 'Acetoctan ethylnaty [Czech]', 'Acetoacetic acid ethylester', 'Ethyl acetoacetate (EAA)', 'Ethylester kyseliny acetoctove [Czech]', 'ethylacetoaceate', 'ethyl acetoaceate', 'ethyl acetoacetat', 'ethyl acetoactate', 'etyl acetoacetate', 'EAC', 'Ethyl acetoacetate;', 'Ethyl-3-oxobutyrate', 'ethyl 3-ketobutyrate', 'MFCD00009199', 'ethyl 3-oxo-butyrate', 'DIACETIC ESTER', 'ethyl 3-oxo-butanoate', 'ethyl-3-oxo-butanoate', 'acetoacetate ethyl ester', 'ethyl alpha-acetoacetate', 'ethyl 3-keto-n-butanoate', 'Ethyl acetoacetate, 99%', 'bmse000944', 'Ethyl acetoacetate, natural', 'SCHEMBL15500', 'Ethyl 3-hydroxy-2-butenoate', 'Ethyl acetoacetate, >=99%', 'ethyl 3-oxidanylidenebutanoate', 'WLN: 2OV1V1', 'ETHYL ACETONECARBOXYLATE', '3-ketobutyric acid ethyl ester', 'CHEMBL169176', 'ETHYL ACETOACETATE [MI]', '3-oxo-butanoic acid ethyl ester', 'ETHYL ACETOACETATE [FCC]', 'FEMA 2415', 'ETHYL ACETOACETATE [FHFI]', 'ETHYL ACETOACETATE [HSDB]', 'ETHYL ACETOACETATE [INCI]', 'NSC8657', 'BCP29449', 'HY-Y1093', 'STR00044', 'Tox21_200645', 'BBL012204', 's6024', 'STL163546', 'AKOS000118955', 'Ethyl acetoacetate, >=98.0% (GC)', 'Ethyl acetoacetate, analytical standard', 'Ethyl acetoacetate, >=99%, FCC, FG', 'NCGC00248778-01', 'NCGC00258199-01', 'CAS-141-97-9', 'Ethyl acetoacetate, natural, >=97%, FG', 'Ethyl acetoacetate, ReagentPlus(R), 99%', 'A0649', 'CS-0016216', 'NS00008361', 'EN300-19204', 'C03500', 'G75780', 'Q47192', 'Ethyl acetoacetate, Vetec(TM) reagent grade, 98%', 'Ethyl acetoacetate, Lonza quality, >=99.0% (GC)', 'Ethyl acetoacetate, puriss. p.a., >=99.0% (GC)', 'J-007572', 'J-520902', 'F1908-0178', 'Z104473158', 'InChI=1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H', 'FT-0621773', 'ethyl acetoacetate', 'Ethyl acetoacetate', '141-97-9']	130.062994	0.5286	missing	mcebio	pluskal_mce_1D3_I3_id
GJMPSRSMBJLKKB-UHFFFAOYSA-N	GJMPSRSMBJLKKB	Cc1cc(CC(=O)O)ccc1	Cc1cc(CC(=O)O)ccc1	3-Methylphenylacetic acid	['3-Methylphenylacetic acid', '621-36-3', 'm-Tolylacetic acid', '2-(m-Tolyl)acetic acid', '2-(3-methylphenyl)acetic acid', '3-tolylacetic acid', 'm-Methylphenylacetic acid', 'Benzeneacetic acid, 3-methyl-', '(3-Methylphenyl)acetic acid', '3-Methylbenzeneacetic acid', 'methyll 3-methylphenylacetate', 'MFCD00004340', '2-m-tolylacetic acid', 'AF4FNN5J9F', 'NSC-76090', 'M-tolylaceticacid', '2-(m-Tolyl)aceticacid', 'M-Tolylacetic acid (MTAA)', '3-Tolylacetate', 'EINECS 210-683-9', 'm-tolyl acetic acid', 'm-Methylphenylacetate', 'm-Tolyl-acetic acid', '2-(m-tolyl)acetate', '2-m-tolyl acetic acid', '(3-Methylphenyl)acetate', 'UNII-AF4FNN5J9F', 'm-Tolylacetic acid, 99%', 'META-TOLYLACETIC ACID', 'SCHEMBL504093', 'ghl.PD_Mitscher_leg0.1056', 'CHEMBL136369', 'CHEBI:88356', 'GJMPSRSMBJLKKB-UHFFFAOYSA-', 'DTXSID30211147', 'TRIETHANOLAMINEHYDROCHLORIDE', 'NSC76090', 'STR06561', 'NSC 76090', 'STL166136', 'AKOS000154311', 'HY-W053507', 'PS-5142', 'AC-17035', 'SY048780', 'DB-027265', 'CS-0046111', 'NS00034931', 'T0880', 'EN300-62618', 'A833604', 'J-512919', 'Q27160204', '2-(3-Methylphenyl)acetic acid;M-methylphenylacetic acid;', 'F2191-0088', 'InChI=1/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)', 'FT-0629020', '3-Methylphenylacetic acid', 'm-Tolylacetic acid', '621-36-3']	150.06808	1.5127	missing	mcebio	pluskal_mce_1D3_I3_id
OOCCDEMITAIZTP-QPJJXVBHSA-N	OOCCDEMITAIZTP	OCC=Cc1ccccc1	OC/C=C/c1ccccc1	cinnamyl alcohol	['cinnamyl alcohol', '104-54-1', '3-phenylprop-2-en-1-ol', '3-PHENYL-2-PROPEN-1-OL', 'cinnamic alcohol', '4407-36-7', '(E)-3-phenylprop-2-en-1-ol', 'Styryl carbinol', 'trans-cinnamyl alcohol', 'Zimtalcohol', '(E)-cinnamyl alcohol', '3-Phenylallyl alcohol', 'Styrone', 'Styryl alcohol', '2-Propen-1-ol, 3-phenyl-', 'Styrylcarbinol', '(E)-3-Phenyl-2-propen-1-ol', 'Phenyl-2-propen-1-ol', 'FEMA No. 2294', '(2E)-3-phenylprop-2-en-1-ol', 'Chnnamyl alcohol', 'Alkohol skoricovy', 'gamma-Phenylallyl alcohol', '3-Phenyl-2-propenol', 'Cinnamic alcohol (natural)', '1-Phenylprop-1-en-3-ol', 'CCRIS 3191', 'HSDB 5011', '3-Fenyl-2-propen-1-ol', 'UNII-SS8YOP444F', 'NSC 8775', 'EINECS 203-212-3', 'SS8YOP444F', 'Propenoic acid, 3-phenyl-, (trans)-', '2-Propen-1-ol, 3-phenyl-, (E)-', 'BRN 1903999', '2-Propen-y1-ol, 3-phenyl-', 'trans-Cinnamyl-alcohol', 'CHEBI:33227', 'AI3-00949', 'NSC-8775', 'NSC-623440', 'CHEMBL324794', 'DTXCID7021491', 'DTXSID9041491', 'CHEBI:17177', '(E)-3-phenyl-prop-2-en-1-ol', 'EC 203-212-3', '1-06-00-00281 (Beilstein Handbook Reference)', '1-PHENYL-3-HYDROXY-1-PROPENE', '3-HYDROXY-1-PHENYLPROP-1-ENE', 'NCGC00166097-01', '3-phenyl-2-propene-1-ol', 'Alkohol skoricovy [Czech]', 'trans-cinnamic alcohol', 'CAS-104-54-1', '.gamma.-Phenylallyl alcohol', '3-Fenyl-2-propen-1-ol [Czech]', 'Cinnamylalcohol', 'cinnamyl-alcohol', 'E-cinnamyl alcohol', 'E-Cinnamic alcohol', 'MFCD00002921', '(E)-Cinnam Alcohol', 'trans cinnamyl alcohol', 'Cinnamyl alcohol purum', '2-Propen-1-ol, 3-phenyl-, (2E)-', 'Cinnamyl alcohol, 98%', 'bmse010256', 'Epitope ID:150920', 'WLN: Q2U1R', 'SCHEMBL39219', 'CINNAMYL ALCOHOL [MI]', 'CINNAMYL ALCOHOL [FCC]', 'CINNAMYL ALCOHOL [FHFI]', 'CINNAMYL ALCOHOL [INCI]', 'Trans-3-phenylprop-2-en-1-ol', 'Cinnamyl alcohol, >=98%, FG', 'NSC8775', 'trans-3-phenyl-prop-2-en-1-ol', 'CINNAMYL ALCOHOL [WHO-DD]', '(2E)-3-Phenyl-2-propen-1-ol', 'DTXSID301314144', 'HY-Y0078', 'Tox21_112313', 'Tox21_300847', 'BBL027413', 'BDBM50310446', 'Cinnamyl alcohol, analytical standard', 'NSC623440', 's5824', 'STL146348', 'AKOS005265255', 'Cinnamyl alcohol, natural, 96%, FG', 'DB14186', 'NCGC00254750-01', 'BS-14235', 'PROPENOIC ACID, 3-PHENYL-(TRANS)', 'Cinnamyl alcohol, purum, >=97.0% (GC)', 'CS-0008356', 'NS00127411', 'EN300-19335', 'C02394', 'E75786', 'EN300-367325', 'Cinnamyl alcohol, Vetec(TM) reagent grade, 98%', '(E)-3-phenyl-2-propen-1-ol(E)-cinnamyl alcohol', 'A800999', 'Q204030', 'SR-01000944721', 'J-525010', 'Q-100037', 'SR-01000944721-1', 'Z104473562', 'CINNAMYL ALCOHOL (CONSTITUENT OF CINNAMOMUM CASSIA BARK)', 'CINNAMYL ALCOHOL (CONSTITUENT OF CINNAMOMUM VERUM BARK)', 'CINNAMYL ALCOHOL (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]', 'CINNAMYL ALCOHOL (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]', 'InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4', 'A14481', 'cinnamyl alcohol', 'Cinnamyl Alcohol', '104-54-1']	134.073165	1.63739	missing	mcebio	pluskal_mce_1D3_I4_id
SZHOJFHSIKHZHA-UHFFFAOYSA-N	SZHOJFHSIKHZHA	CCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCC(=O)O	TRIDECANOIC ACID	"['TRIDECANOIC ACID', '638-53-9', 'n-Tridecanoic acid', 'Tridecylic acid', 'n-Tridecoic acid', 'Tridecanoicacid', 'NSC 25955', '68002-90-4', 'Tridecanoic acid anion', 'CHEBI:45919', 'MFCD00002741', 'C13:0', 'DTXSID4021684', '19936LIY2V', 'NSC-25955', 'NSC-69131', 'FA 13:0', 'Tridecanoic acid, >=98%', 'WLN: QV12', 'NSC 69131; Tridecylic acid; n-Tridecanoic acid; n-Tridecoic acid', 'EINECS 211-341-1', 'NSC 69131', 'BRN 0508317', 'Tridecylate', 'n-Tridecanoate', 'UNII-19936LIY2V', 'n-Tridecoate', ""tridecanoic'acid"", 'AI3-04166', 'EINECS 268-105-6', 'tridecans&#xe4;ure', 'dodecylcarboxylic acid', 'Tridecanoic acid, 98%', '(S)-2-Aminotridecanoate', 'NCIOpen2_003250', 'SCHEMBL22778', '4-02-00-01117 (Beilstein Handbook Reference)', 'CHEMBL107874', 'DTXCID301684', 'SCHEMBL1686771', 'TRIDECANOIC ACID [FHFI]', 'FEMA NO. 4336', 'AMY5937', 'CS-D1510', 'HY-Y1718', 'NSC25955', 'NSC69131', 'Tox21_200537', 'BDBM50511038', 'LMFA01010013', 's6113', 'Tridecanoic acid, analytical standard', 'AKOS009156483', 'DB02448', 'Tridecanoic acid, technical grade, 90%', 'NCGC00248684-01', 'NCGC00258091-01', 'AS-56729', 'BP-27914', 'CAS-638-53-9', 'SY027381', 'DB-344434', 'NS00015240', 'T0412', 'C17076', 'EN300-103548', 'H10745', 'A834559', 'Q419857', 'BCE7320D-E579-415F-96F0-658E54E16CF0', 'TRIDECANOATE', 'Tridecanoic-2,2-d2 acid', 'tridecoic acid', 'C12-14 acid', 'CDAA-N-13-A', 'FT-0653520', 'TRIDECANOIC ACID', 'Tridecanoic acid', '638-53-9']"	214.19328	4.382000000000003	missing	mcebio	pluskal_mce_1D3_I4_id
MTXSIJUGVMTTMU-UHFFFAOYSA-N	MTXSIJUGVMTTMU	c1cc(C2CCCCN2)cnc1	c1cc(C2CCCCN2)cnc1	3-(piperidin-2-yl)pyridine	"['3-(piperidin-2-yl)pyridine', '13078-04-1', 'Anabasine', '(+/-)-Anabasine', '3-piperidin-2-ylpyridine', '(+-)-Anabasine', 'DL-Anabasine', '(R,S)-ANABASINE', '2-Pyridin-3-ylpiperidine', 'Pyridine, 3-(2-piperidinyl)-', '(+/-) Anabasine', '40774-73-0', 'MFCD00006370', '2-(3-Pyridyl)piperidine', '2-(3-Pyridinyl)piperidine', '( inverted exclamation markA) Anabasine', 'CHEMBL280963', 'CHEBI:28986', ""1,2,3,4,5,6-Hexahydro-[2,3']Bipyridinyl"", '3-[(2RS)-Piperidin-2-yl]pyridine ((RS)-Anabasine)', '3-(2-piperidyl)pyridine', '(+/-)Anabasine', 'MLS000737148', '2-(3-Pyridinyl)piperidine #', 'SR-01000765740', '() Anabasine', 'Spectrum_000023', 'Anabasine, (+/-)', 'Anabasine, >=97%', 'SpecPlus_000616', '(.+/-.)-Anabasine', 'Prestwick0_000669', 'Prestwick1_000669', 'Prestwick2_000669', 'Spectrum2_001792', 'Spectrum3_001356', 'Spectrum4_000071', 'Spectrum4_001899', 'Spectrum5_000558', '2-(3-PYRIDYL)PIPERIDINE/(-)-ANABASINE', 'BSPBio_003171', 'KBioGR_000621', 'KBioGR_002463', 'KBioSS_000383', 'DivK1c_006712', 'SCHEMBL117530', '2-(pyridin-3-yl)-piperidine', 'SPBio_001743', 'SPBio_002658', 'KBio1_001656', 'KBio2_000383', 'KBio2_002951', 'KBio2_005519', 'KBio3_002391', 'DTXSID50859409', 'HMS1570E19', 'HMS2269F13', 'rac.-2-(pyridin-3-yl)piperidine', 'BDBM50026461', 'PDSP1_000171', 'PDSP2_000170', 'AKOS000276953', 'AKOS016050677', 'PHENYLTHIOHYDANTOIN-ASPARTICACID', 'PYRIDINE,3-(2-PIPERIDINYL)-', 'AB00736', 'AB07621', 'AB49757', 'CCG-208545', 'HY-W052144', 'PS-4547', 'SDCCGMLS-0066614.P001', 'SMP2_000070', 'NCGC00017173-02', 'NCGC00163365-01', 'AC-10023', 'SMR000528391', 'SY062144', 'CS-0044923', 'FT-0613586', 'FT-0625434', 'FT-0662140', 'FT-0695373', 'NS00010643', '(+/-)-Anabasine, >=90% (TLC), liquid', 'EN300-95113', 'C06180', 'N10845', 'Q419308', 'J-005872', 'SR-01000765740-4', 'BRD-A24284985-003-03-8', 'E48D8A38-D352-4AA3-BCCF-B14E46A0556C', 'F2158-0913', '1-[(tert-butyl)oxycarbonyl]-4-phenylpyrroline-3-carboxylicacid', '(S)-3-(2-Piperidinyl)pyridine', 'rac-Anabasine', 'STK028316', 'DB-008085', 'DB-015784', '(±) Anabasine', '3-(piperidin-2-yl)pyridine', '(±) Anabasine', '13078-04-1']"	162.115698	1.84149	positive	mcebio	pluskal_mce_1D3_I4_id
GVJHHUAWPYXKBD-UHFFFAOYSA-N	GVJHHUAWPYXKBD	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1O	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1O	DL-ALPHA-TOCOPHEROL	"['DL-ALPHA-TOCOPHEROL', '10191-41-0', 'alpha-tochopherol', 'dl-|A-tocopherol', 'TOCOPHEROL', 'Ephanyl', 'Tocopheroxy radical', 'DL-alpha tocopherol', 'alpha-Tocopherol, DL-', 'all-rac-alpha-Tocopherol', '113085-06-6', 'Vitamin E DL-alpha', '1406-18-4', 'dl-.alpha.-Tocopherol', '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol', 'DL-5,7,8-trimethyltocol', '7QWA1RIO01', '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol', 'CHEMBL49563', 'a-Tocopherol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-', 'DL-alpha-Tocopherol (Vitamin E)', '.alpha.-Tocopherol', '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol', 'all-rac-alpha-Tocopherol (Vitamin E)', ""(2S, 4'R, 8'S)-alpha-Tocopherol"", ""(2S, 4'S, 8'S)-alpha-Tocopherol"", 'd-.alpha.-Tocopherol', '6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-', 'alpha-Tocopherol-[D6] (Vitamin E-[D6])', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol', '(2R)-alpha-Tocopherol (Mixture of Diastereomers)', 'Evitaminum', 'Waynecomycin', 'Almefrol', 'Emipherol', 'Etamican', 'Vitayonon', 'Ilitia', 'Vitaplex E', 'Spavit E', 'ido-E', 'DL-alpha-Tocopherol (Vitamin E) 10 microg/mL in Acetonitrile', 'Endo E', 'Vita E', 'Antisterility vitamin', 'DL-Tocopherol', 'RRR-alpha-tocopherol', ""(2R, 4'S, 8'R)-alpha-Tocopherol"", ""(2R, 4'S, 8'S)-alpha-Tocopherol"", ""(2S, 4'S, 8'R)-alpha-Tocopherol"", '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol', 'Tocopheroxyl radical', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol', '(+-)-alpha-Tocopherol', 'SR-05000001813', '5,6 Trans-Calcipotriol', 'UNII-7QWA1RIO01', 'DTXSID8021355', 'CCRIS 5853', 'NSC-20812', 'dl-?-Tocopherol', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', '.alpha.-Tokoferol', '.alpha. Tocopherol', 'EINECS 233-466-0', '5,8-Trimethyltocol', 'Tocopherol (JP17)', 'BRN 0094012', 'Spectrum_001195', 'DL- alpha -Tocopherol', 'DL-all-rac-A-Tocopherol', 'Spectrum2_000722', 'Spectrum3_001338', 'Spectrum4_001771', 'Spectrum5_000381', '.Alpha.-tocopherol, DL-', 'EC 233-466-0', 'RONOTEC DF 120', 'IRGANOX E 210', 'UVINUL 2000AO', 'TOCOPHEROL, DL-ALPHA', 'SCHEMBL22303', 'BSPBio_003095', 'KBioGR_002282', 'KBioSS_001675', 'SPECTRUM310039', '(all-R)-.alpha.-Tocopherol', '5-17-04-00168 (Beilstein Handbook Reference)', 'DivK1c_000533', 'INS NO.307C', 'SPBio_000644', 'RAC-.ALPHA.-TOCOPHEROL', 'alpha-Tocopherol, >=95.5%', 'INS-307C', 'SCHEMBL14315133', '(.+-.)-Med-E', '(.+/-.)-.alpha.-Tocopherol', 'CHEBI:93909', 'HMS501K15', 'HSDB 8261', 'KBio1_000533', 'KBio2_001675', 'KBio2_004243', 'KBio2_006811', 'KBio3_002315', ""(2R,8'R)-.alpha.-Tocopherol"", 'NINDS_000533', 'HMS1923I03', 'HMS2091C11', 'Pharmakon1600-00310039', 'C29H50O2 (DL-alpha-tocopherol)', 'DL-ALPHA-TOCOPHEROL(307C)', 'NSC20812', 'NSC82623', 'TOCOPHEROL,DL-ALPHA [VANDF]', 'DL-.ALPHA.-TOCOPHEROL [MI]', 'DL-ALPHA TOCOPHEROL [MART.]', 'BDBM50436220', 'CCG-40162', 'E-307C', 'MFCD00072051', 'NSC-82623', 'NSC755839', 's6104', 'DL-ALPHA TOCOPHEROL [WHO-DD]', 'AKOS015960364', 'ALL-RAC-ALPHA-TOCOPHEROL [FCC]', 'DB14476', 'HY-W020044', 'NSC-755839', 'SDCCGMLS-0066634.P001', '.ALPHA.-TOCOPHEROL, DL- [II]', 'IDI1_000533', 'NCGC00095254-01', 'NCGC00095254-02', 'NCGC00095254-03', 'NCGC00095254-05', 'NCGC00095254-06', 'AC-10544', 'J24.789H', 'SY012869', 'SY057064', 'VS-08569', 'SBI-0051261.P003', '(+/-)-alpha-Tocopherol, analytical standard', 'CS-0031997', 'NS00005562', 'T0251', 'EN300-20897', 'D02332', 'D70247', 'AB00051898_02', 'SR-05000001813-1', 'SR-05000001813-2', '(+/-)-alpha-Tocopherol, synthetic, >=96% (HPLC)', '(+/-)-alpha-Tocopherol, tested according to Ph.Eur.', 'BRD-A82892199-001-01-7', 'Q27165663', '(+/-)-alpha-Tocopherol, SAJ special grade, >=96.0%', 'F0001-2420', '7A4513C3-131C-41D4-B6A0-7ED994AC2947', 'all-rac-alpha-TOCOPHERYL ACETATE IMPURITY C [EP IMPURITY]', 'alpha-Tocopherol, British Pharmacopoeia (BP) Reference Standard', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol #', 'alpha-Tocopherol, European Pharmacopoeia (EP) Reference Standard', 'Alpha Tocopherol, United States Pharmacopeia (USP) Reference Standard', 'Alpha Tocopherol, Pharmaceutical Secondary Standard; Certified Reference Material', '16826-11-2', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, radical ion(1+), (2R-(2R*(4R*,8R*)))-', '2H-1-Benzopyran-6-ol,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R*(4R*,8R*)]-(.+-.)-', '2H-1-Benzopyran-6-ol,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]-', 'Profecundin', 'Syntopherol', 'Epsilan', 'Tokopharm', 'Vascuals', 'Etavit', 'Evion', 'alpha Tocopherol', 'Eprolin S', 'Lan-E', 'Med-E', ""(2S, 4'R, 8'R)-alpha-Tocopherol"", 'Vi-E', '(+/-)-alpha-Tocopherol', ""2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol"", '77171-97-2', '78656-13-0', '79434-83-6', 'MFCD00072045', '1411583-24-8', 'BBL027614', 'STL372809', 'FT-0600386', 'FT-0624406', 'FT-0625430', 'FT-0696605', 'DL-α-Tocopherol', 'DL-ALPHA-TOCOPHEROL', 'DL-alpha-Tocopherol', '10191-41-0']"	430.381081	7.69660000000001	missing	mcebio	pluskal_mce_1D3_I4_id
BRARRAHGNDUELT-UHFFFAOYSA-N	BRARRAHGNDUELT	O=C(O)c1c(O)cccn1	O=C(O)c1c(O)cccn1	3-HYDROXYPICOLINIC ACID	['3-HYDROXYPICOLINIC ACID', '874-24-8', '3-Hydroxypyridine-2-carboxylic acid', '3-Hydroxy-2-pyridinecarboxylic acid', '3-Hydroxypicolinicacid', '3-HPA', '2-Pyridinecarboxylic acid, 3-hydroxy-', 'Pyridinecarboxylic acid, hydroxy-', 'MFCD00006294', 'CHEBI:64342', '116357-04-1', 'XV7XP64JR5', 'CHEMBL1234326', '3-Hydroxypicolinate', '3-Hydroxypicolinic acid, matrix substance for MALDI-MS', 'EINECS 212-859-0', 'hydroxypicolinic acid', '3-hydroxylpicolinic acid', '3-hydroxy picolinic acid', '3-Hydroxy-picolinic acid', 'UNII-XV7XP64JR5', 'NCIOpen2_001249', 'SCHEMBL78249', '3-Hydroxy-2-pyridinecarboxylate', '3-hydroxypyridine-2-carboxylate', 'HY-Y0030A', 'DTXSID80236320', '3-Hydroxypyridinium-2-carboxylate', 'CS-D1114', 'HY-Y0030', 'BBL100164', 'BDBM50122011', 'STL227625', '3-hydroxy-2-pyridine carboxylic acid', 'AKOS005170696', '3-Hydroxy-2-pyridinecarboxylic acid #', 'PB46989', 'PS-3718', 'AC-26465', 'BP-12461', 'PD069985', 'SY017848', '3-Hydroxypyridine-2-carboxylic acid, 98%', 'DB-016012', 'AM20070266', 'CS-0899663', 'H0787', 'NS00014723', 'S6252', 'EN300-51029', 'C18620', '3-Hydroxypicolinic acid, purum, >=96.0% (T)', 'AC-907/25014108', 'W-104023', 'Q10859486', 'Z608353738', '3-Hydroxypicolinic acid (3-Hydroxypyridine-2-carboxylic acid)', '3-Hydroxypicolinic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'MHW', '2-Carboxy-3-hydroxypyridine', 'FT-0615860', 'Picolinic acid, 3-hydroxy- (6CI,7CI,8CI)', '1007854-00-3', 'Picolinic acid, 3-hydroxy- (6CI,7CI,8CI); 2-Carboxy-3-hydroxypyridine', '3-HYDROXYPICOLINIC ACID', '3-Hydroxypicolinic acid', '874-24-8']	139.026943	-0.03172	both	mcebio	pluskal_mce_1D3_I4_id
OPVAJFQBSDUNQA-UHFFFAOYSA-N	OPVAJFQBSDUNQA	Cc1c(C)cc(C(=O)O)cc1	Cc1c(C)cc(C(=O)O)cc1	3,4-DIMETHYLBENZOIC ACID	['3,4-DIMETHYLBENZOIC ACID', '619-04-5', 'Benzoic acid, 3,4-dimethyl-', '3,4-DiMethyl-Benzoic Acid', 'o-Xylene-4-carboxylic Acid', '1-Carboxy-3,4-dimethylbenzene', 'MFCD00002524', 'Z2TCZ088AV', '3,4-Dimethylbenzoicacid', 'BRN 0907267', 'EINECS 210-576-7', 'UNII-Z2TCZ088AV', '3,4-dimethyl benzoic acid', '3, 4 dimethyl benzoic acid', '4-09-00-01803 (Beilstein Handbook Reference)', 'SCHEMBL310259', 'DTXSID5060693', 'CHEBI:64818', 'OPVAJFQBSDUNQA-UHFFFAOYSA-', '3,4-Dimethylbenzoic acid, 98%', 'STL169575', 'AKOS000120463', 'AC-8956', 'AM10821', 'CS-W018150', 'DS-1853', 'FS-2351', 'HY-W017434', 'NCGC00338539-01', 'PD158345', 'SY001153', 'D1439', 'NS00015549', 'EN300-20154', 'AB01331517-02', 'AE-562/40207816', 'W-105082', 'Q27133457', 'F3098-0374', 'Z104477078', 'InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)', 'FT-0614372', '3,4-DIMETHYLBENZOIC ACID', '3,4-Dimethylbenzoic acid', '619-04-5']	150.06808	1.83751	missing	mcebio	pluskal_mce_1D3_I4_id
NIHNNTQXNPWCJQ-UHFFFAOYSA-N	NIHNNTQXNPWCJQ	c1ccc2c(c1)Cc1ccccc1-2	c1ccc2c(c1)Cc1ccccc1-2	FLUORENE	"['FLUORENE', '9H-Fluorene', '86-73-7', 'Diphenylenemethane', 'o-Biphenylenemethane', '2,3-Benzindene', ""2,2'-Methylenebiphenyl"", 'o-Biphenylmethane', 'Methane, diphenylene-', 'Fluoren', 'CCRIS 947', 'flourene', 'HSDB 2165', 'NSC 6787', 'alpha-diphenylenemethane-9H-fluorene', 'EINECS 201-695-5', 'MFCD00001111', 'UNII-3Q2UY0968A', 'DTXSID8024105', 'CHEBI:28266', 'AI3-09074', '3Q2UY0968A', 'NSC-6787', 'FLUORENE (13C6)', 'DTXCID604105', 'EC 201-695-5', 'Fluorene 10 microg/mL in Cyclohexane', 'Fluorene 10 microg/mL in Acetonitrile', 'Fluorene 100 microg/mL in Acetonitrile', 'FLUORENE (IARC)', 'FLUORENE [IARC]', 'CAS-86-73-7', 'Fluorene, Reagent', 'Fluorene, 98%', 'FLUORENE [HSDB]', 'bmse000524', '9H-FLUORENE [MI]', 'Fluorene, analytical standard', 'CHEMBL16236', 'ghl.PD_Mitscher_leg0.1322', 'NSC6787', 'Fluorene, >=99.0% (HPLC)', 'AMY38998', 'STR04556', 'Tox21_202140', 'Tox21_300572', 'BBL027323', 'STK802351', 'AKOS000119854', 'AC-5810', 'HY-W026772', 'NCGC00164052-01', 'NCGC00164052-02', 'NCGC00164052-03', 'NCGC00254303-01', 'NCGC00259689-01', 'CS-0070796', 'F0017', 'F0061', 'NS00010698', 'EN300-18388', 'Fluorene Zone Refined (number of passes:70)', 'C07715', 'Fluorene, Zone Refined (number of passes:70)', 'Q417934', 'Q-201117', 'Fluorene, certified reference material, TraceCERT(R)', 'Z57127470', 'F1313-0006', 'InChI=1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H', '95270-88-5', '9FL', 'ACT08954', 'FT-0626447', 'FT-0668575', 'FLUORENE', 'Fluorene', '86-73-7']"	166.07825	2.7683600000000013	missing	mcebio	pluskal_mce_1D3_I4_id
BGNGWHSBYQYVRX-UHFFFAOYSA-N	BGNGWHSBYQYVRX	CN(C)c1ccc(C=O)cc1	CN(C)c1ccc(C=O)cc1	4-(DIMETHYLAMINO)BENZALDEHYDE	"['4-(DIMETHYLAMINO)BENZALDEHYDE', '100-10-7', '4-Dimethylaminobenzaldehyde', 'p-Dimethylaminobenzaldehyde', ""Ehrlich's reagent"", 'Benzaldehyde, 4-(dimethylamino)-', 'p-Formyldimethylaniline', 'p-(Dimethylamino)benzaldehyde', 'p-Formyl-N,N-dimethylaniline', '4-Dimethylaminobenzenecarbonal', 'N,N-Dimethyl-p-aminobenzaldehyde', 'p-(N,N-Dimethylamino)benzaldehyde', 'para-Dimethylaminobenzaldehyde', 'Reagens ehrlichovo', 'Benzaldehyde, p-(dimethylamino)-', 'MFCD00003381', 'Ehrlichs reagent', 'NSC 5517', '4-dimethylamino-benzaldehyde', 'N,N-Dimethyl-4-formylaniline', '4-N,N-Dimethylaminobenzaldehyde', 'p-DAB', '4-N,N-DIMETHYLBENZALDEHYDE', '4-dimethylamino benzaldehyde', 'V7E88PR1YB', 'CHEMBL3188333', 'DTXSID5021835', 'N,N-Dimethyl-4-aminobenzaldehyde', 'NSC-5517', 'Reagens ehrlichovo [Czech]', ""Kovac's reagent for indoles, for microbiology"", '4-dimethylaminobenzaldehyd', 'EINECS 202-819-0', 'UNII-V7E88PR1YB', 'P-Dimethgl anuinotenzaldehyde', '4-Formyl-N,N-dimethylaniline', 'AI3-15337', 'hydrazine reagent', '4-formyl-N', '2v6n', '4-(N,N-DIMETHYLAMINO)BENZALDEHYDE', 'p-dimethylaminobenzaldehyd', 'p-dimethylamino benzaldehyde', 'Para-dimehtylaminobenzaldehyde', 'SCHEMBL61517', '4-Formyl-N,N-dimethylanilin', 'Benzaldehyde, p-dimethylamino-', 'p-(dimethylamino) benzaldehyde', '4-(dimethylamino) benzaldehyde', '4-(dimethylamino)-benzaldehyde', 'DTXCID601835', 'P-Dimethylaminobenzaldehyde,(S)', '4-(Dimethylamino)benzenecarbonal', 'WLN: VHR DN1 & 1', 'CHEBI:91114', '4-N,N-dimethylamino benzaldehyde', 'NSC5517', 'para-N,N-dimethylaminobenzaldehyde', 'BCP30263', 'HY-Y0015', 'DIMETHYLAMINOBENZALDEHYDE, P-', 'Tox21_300707', '4-(Dimethylamino)benzaldehyde, 98%', '4-DIMETHYL-AMINO-BENZALDEHYDE', 'BDBM50101990', 'STK199263', 'AKOS000118908', 'CS-W020083', 'P-DIMETHYLAMINOBENZALDEHYDE [MI]', 'NCGC00184048-01', 'NCGC00184048-02', 'NCGC00184048-03', 'NCGC00184048-04', 'NCGC00184048-05', 'NCGC00254615-01', 'AS-10767', 'CAS-100-10-7', 'AM20060801', 'D0645', 'D1495', 'NS00020551', ""p-Dimethylaminobenzaldehyde;Ehrlich's reagent"", '4-(Dimethylamino)benzaldehyde A.C.S. reagent', 'EN300-18036', '4-(Dimethylamino)benzaldehyde, p.a., 99.0%', 'W18656', 'AB01333894-02', '4-(Dimethylamino)benzaldehyde, ACS reagent, 99%', 'A800043', 'AG-205/03202034', 'J-200061', 'Q1225737', 'Z57127528', 'F2190-0620', '4-(Dimethylamino)benzaldehyde, JIS special grade, >=99.0%', '4-(Dimethylamino)benzaldehyde, Vetec(TM) reagent grade, 98%', 'InChI=1/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H', '4-(Dimethylamino)benzaldehyde, puriss. p.a., Reag. Ph. Eur., >=99% (perchloric acid titration)', '4-(Dimethylamino)benzaldehyde, suitable for histochemical demonstration of nitro blue tetrazolium reduction in neutrophils', '4-N', 'p-N', 'Ehrlich&apos;s Reagent', 'FT-0618357', '4-(DIMETHYLAMINO)BENZALDEHYDE', 'p-Dimethylaminobenzaldehyde', '100-10-7']"	149.084064	1.12978	positive	mcebio	pluskal_mce_1D3_I5_id
JOOXCMJARBKPKM-UHFFFAOYSA-N	JOOXCMJARBKPKM	CC(=O)CCC(=O)O	CC(=O)CCC(=O)O	LEVULINIC ACID	['LEVULINIC ACID', '4-Oxopentanoic acid', '123-76-2', 'Laevulinic acid', 'Pentanoic acid, 4-oxo-', '4-Oxovaleric acid', 'Levulic acid', '3-Acetylpropionic acid', '4-Ketovaleric acid', 'LEVA', 'gamma-Ketovaleric acid', 'Acetopropionic acid', 'Levulinsaeure', 'Laevulic acid', '4-oxo-pentanoic acid', 'Valeric acid, 4-oxo-', 'beta-Acetylpropionic acid', 'USAF CZ-1', 'Propionic acid, 3-acetyl-', 'FEMA No. 2627', '3-Ketobutane-1-carboxylic acid', 'NSC 3716', '.beta.-Acetylpropionic acid', 'Acetylpropionic acid', 'Levulinic-d5 Acid', 'NSC-3716', '.gamma.-Ketovaleric acid', 'RYX5QG61EI', 'DTXSID8021648', 'CHEBI:45630', 'NSC3716', 'laevulinate', 'levulate', '4-ketovalerate', '4-oxovalerate', 'Valeric acid, 4-oxo-(levulinic acid)', 'gamma-ketovalerate', '3-acetylpropionate', 'beta-acetylpropionate', '4-Oxopentansaeure', 'Acidum laevulinicum', 'DTXCID701648', '3-Acetylpropionsaeure', 'CAS-123-76-2', 'Pentanoic acid, 4-oxo', 'EINECS 204-649-2', 'UNII-RYX5QG61EI', 'BRN 0506796', 'levulinicacid', 'Laevulinsaeure', 'levulenic acid', 'g-Ketovalerate', 'AI3-03377', 'b-Acetylpropionate', '4-Oxopentanoicacid', 'g-Ketovaleric acid', 'MFCD00002796', 'b-Acetylpropionic acid', 'Levulinic acid, 98%', 'LEVULINIC ACID [MI]', 'WLN: QV2V1', 'SCHEMBL20868', 'LEVULINIC ACID [FCC]', '4-03-00-01560 (Beilstein Handbook Reference)', 'LEVULINIC ACID [FHFI]', 'LEVULINIC ACID [INCI]', 'Levulinic acid, >=97%, FG', 'CHEMBL1235931', 'BDBM82191', 'Levulinic acid, analytical standard', 'HY-Y0839', 'Levulinic acid, natural, 99%, FG', 'Tox21_201483', 'Tox21_302729', 'BBL027404', 'GEO-04255', 'LMFA01060006', 's6207', 'STK802043', 'AKOS000119608', 'DB02239', 'PB48051', 'NCGC00249052-01', 'NCGC00256314-01', 'NCGC00259034-01', 'VS-08535', 'DB-003710', 'PENTANOIC ACID,4-OXO  MFC5 H8 O3', 'AM20080171', 'CS-0015813', 'L0042', 'NS00012787', 'EN300-20219', 'D70802', 'A805146', 'Q903322', 'SR-01000944838', 'J-004982', 'J-521643', 'SR-01000944838-1', 'F2191-0253', 'Z104477318', 'InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8', 'Laevulinic acid; 4-Oxopentanoic acid; 4-Oxovaleric acid; gamma-Ketovaleric acid; Levulic acid; 4-Oxo-pentanoic acid', '1206185-52-5', 'FT-0627815', '4-Oxovaleric acid; NSC 3716;', 'LEVULINIC ACID', 'Levulinic acid', '123-76-2']	116.047344	0.4402	missing	mcebio	pluskal_mce_1D3_I5_id
CRDAMVZIKSXKFV-YFVJMOTDSA-N	CRDAMVZIKSXKFV	CC(C)=CCCC(C)=CCCC(C)=CCO	CC(C)=CCC/C(C)=C/CC/C(C)=C/CO	farnesol	['farnesol', 'trans,trans-Farnesol', '106-28-5', '(E,E)-Farnesol', '(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol', '4602-84-0', 'trans-Farnesol', '(2E,6E)-Farnesol', '2-trans,6-trans-Farnesol', 'All-trans-Farnesol', 'Farnesyl alcohol', '3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol', 'Inhibitor A2', 'FCI 119a', '2,6-Di-trans-Farnesol', '(E)-farnesol', '2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-', 'HSDB 445', '2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, (2E,6E)-', '2E,6E-farnesol', '3,7,11-trimethyldodeca-2,6,10-trien-1-ol', '3,7,11-Trimethyl-2,6,10-dodecatrienol', 'CHEBI:16619', 'X23PI60R17', '(2-trans,6-trans)-farnesol', '(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol', 'Trimethyl dodecatrienol', '2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (E,E)-', 'CIS-TRANS-FARNESOL', 'EINECS 225-004-1', 'UNII-EB41QIU6JL', 'NSC 60597', 'EPA Pesticide Chemical Code 128911', 'Nikkosome', 'AI3-44561', '(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol', 'trans,trans-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol', 'MFCD00002918', 'FEMA No. 2478', 'EB41QIU6JL', 'DTXCID80196591', 'transfarnesol', 'UNII-X23PI60R17', 'trans- farnesol', 'trans,trans-Farnesol; trans-Farnesol', '.beta.-Farnesol', 'E,E-farnesol', 'all-trans farnesol', '(E,E)farnesol', 'FOF', 'trans,trans farnesol', '(E,)-arnesol', 'Farnesol (6CI)', '(E,E,)-farnesol', 'Farnesol, 95%', 'trans, trans-Farnesol', 'ALL-E-FARNESOL', 'Farnesol (2E,6E)', 'Farnesol, (E,E)-', 'Farnesol, trans, trans', 'ST072172', '2E,6E-Farnesyl alcohol', 'mixture of isomers,95%', 'Spectrum5_002027', 'trans,trans-alpha-farnesol', 'trans,trans-Farnesol, 96%', 'trans,trans-Farnesol, 97%', 'SCHEMBL58068', '2-trans-S-6-trans-farnesol', 'BSPBio_002660', 'Farnesol, analytical standard', 'CHEMBL25308', 'SPECTRUM1501022', '(E)-.BETA.-FARNESOL', 'DTXSID2040789', '(E,E)-2,6-FARNESOL', 'BDBM11021', 'CHEBI:26199', 'CHEBI:28600', 'FARNESOL, (2E,6E)-', 'HY-Y0248A', 'AMY33538', 'BCP22704', 'Tox21_302034', 'AC-422', 'BBL027412', 'CCG-38862', 's4941', 'STL372743', 'AKOS004907430', 'LMPR0103010001', 'NCGC00095654-01', 'NCGC00095654-02', 'NCGC00095654-03', 'NCGC00095654-04', 'NCGC00095654-05', 'NCGC00255293-01', 'trans,trans-Farnesol, analytical standard', 'AS-16107', 'LS-14447', 'CAS-4602-84-0', 'FARNESOL TRANS,TRANS-FARNESOL [MI]', 'CS-0031456', 'FEMA NO. 2478, (2E,6E)-', 'NS00007807', 'T0608', 'C01126', 'EN300-1692687', 'A801411', 'Q420449', 'Q-201851', 'W-109985', 'BRD-K24656285-001-01-0', '(2E, 6E)-3,7,11-trimethyl2,6,10-dodecatrien-1-ol', '(E,E,)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol', 'F1905-7040', 'Z2315575130', '(2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trien-1-ol', '(E,E)-3,7,11-TRIMETHYL-2,6,10-DODECATNEN-1-OL', '2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl- (8CI,9CI)', 'A2865747-EC66-4B9C-A593-0A066A438904', '(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol', '3,7,11-TRIMETHYLDODECA-2-TRANS,6-TRANS,10-TRIEN-1-OL', 'InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11', 'trans,trans-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol', 'Floral Green', 'Farnesol 97+% FCC', 'DTXSID3032389', '(2Z,6Z)-Farnesol', 'FARNESOL (TRANS)', 'farnesol', 'Farnesol', '4602-84-0']	222.198365	4.397900000000004	missing	mcebio	pluskal_mce_1D3_I5_id
DCXYFEDJOCDNAF-UHFFFAOYSA-N	DCXYFEDJOCDNAF	NC(=O)CC(N)C(=O)O	NC(=O)CC(N)C(=O)O	DL-Asparagine	['DL-Asparagine', '3130-87-8', 'asparagin', '2,4-diamino-4-oxobutanoic acid', 'Asparagine, DL-', '2-amino-3-carbamoylpropanoic acid', '2-amino-3-carbamoyl-propanoic acid', '7006-34-0', 'NSC7891', 'NSC82391', 'H-Asn-OH HO', 'WLN: ZV1YZVQ', 'asparagina', 'Hasp', 'Asparagine #', 'DL-Aspartic acid 4-amide', 'D(-)-Asparagine monohydrate', 'L-(+)-Asparagine', 'L-.beta.-Asparagine', 'CHEBI:22653', '(-)-Asparagine; Asn; Asparamide', 'DL-Aspartamine', 'MFCD00008036', '(+-)-Asparagine', 'ASPARAGINE, DL', 'H-DL-Asn-OH', '2-amino-succinamic acid', 'ASPARAGINE, (L)', 'SCHEMBL2308617', 'DTXSID30859927', 'NSC 7891', 'NSC-7891', 'EINECS 221-521-1', 'MFCD00064400', 'NSC206243', 'STL277093', 'AKOS000120782', 'AKOS016050525', 'CS-W018158', 'HY-W017442', 'NSC 206243', 'NSC-206243', 'Butanoic acid,4-diamino-4-oxo-, (S)-', 'LS-12998', 'SY008178', 'SY014875', 'DB-020547', 'A0541', 'NS00081399', 'EN300-20760', 'A15665', 'F10838', 'AB00443949-02', '4-(3-NITROANILINO)-4-OXOBUT-2-ENOICACID', 'Q185906', 'SR-01000944855', 'SR-01000944855-1', 'Z104481196', 'B62F87A0-7AA2-4B41-8F86-34B7856972AA', 'H-D-Asn-OH . HO', 'FT-0602581', 'FT-0627706', 'DL-Asparagine', 'DL-Asparagine', '3130-87-8']	132.053492	-1.7263000000000002	missing	mcebio	pluskal_mce_1D3_I5_id
SUMDYPCJJOFFON-UHFFFAOYSA-N	SUMDYPCJJOFFON	O=S(=O)(O)CCO	O=S(=O)(O)CCO	ISETHIONIC ACID	['ISETHIONIC ACID', '107-36-8', '2-Hydroxyethanesulfonic acid', '2-Hydroxyethanesulphonic acid', '2-Hydroxyethane-1-sulfonic acid', 'Hydroxyethylsulfonic acid', 'Ethanesulfonic acid, 2-hydroxy-', 'Ethanolsulfonic acid', 'Isethionate', 'Caswell No. 502', '(2-Hydroxyethyl)sulfonic acid', '2-Hydroxyethanesulfonate', 'Kyselina isethionova', 'USAF DO-14', 'Kyselina isethionova [Czech]', '2-hydroxyethylsulfonic acid', 'EPA Pesticide Chemical Code 047701', 'BRN 1751214', 'Kyselina 2-hydroxyethansulfonova [Czech]', 'AI3-19644', 'Potassium isethionate', 'NSC-60516', '97J3QN9884', '21561-88-6', '2-hydroxyethane-1-sulfonate', 'NSC1898', 'Sodium beta-hydroxyethanesulfonate', 'EINECS 203-484-3', 'NSC 60516', 'Ethanolsulfonate', 'Kyselina 2-hydroxyethansulfonova', 'UNII-97J3QN9884', '8X3', 'Hydroxyethylsulfonate', '2-Hydroxyethanesulphonate', 'Hydroxyethanesulfonic acid', '(2-Hydroxyethyl)sulfonate', 'SCHEMBL827', 'WLN: WSQ2Q', '2-Hydroxyethanesulfonicacid', 'bmse000242', 'bmse000819', '2-oxidanylethanesulfonic acid', 'ISETHIONIC ACID [MI]', '4-04-00-00084 (Beilstein Handbook Reference)', 'beta-hydroxyethanesulfonic acid', 'CHEBI:1157', 'DTXSID1041427', 'Hydroxyethanesulfonic acid (HES)', 'HY-Y0095', 'NSC60516', 'AC-538', 'MFCD00242599', 'AKOS006228878', 'CS-W019640', 'AS-44331', 'PD040603', 'NS00008080', 'Isethionic acid pound 80% in water pound(c)', 'C05123', 'EN300-243452', '2-Hydroxyethanesulfonic Acid (80% w/w in Water)', 'A801683', 'Q339734', 'W-108750', '2-HYDROXYETHANESULPHONIC ACID (80% IN WATER)', '2-Hydroxyethanesulfonic acid(80% in water)', 'Isethionic Acid, Free Base', 'FT-0627313', 'ISETHIONIC ACID', 'Isethionic acid', '107-36-8']	125.99868	-1.1334999999999995	negative	mcebio	pluskal_mce_1D3_I5_id
WCYYAQFQZQEUEN-UHFFFAOYSA-N	WCYYAQFQZQEUEN	O=c1[nH]c(Cl)c(Cl)cc1Cl	O=c1[nH]c(Cl)c(Cl)cc1Cl	3,5,6-TRICHLORO-2-PYRIDINOL	['3,5,6-TRICHLORO-2-PYRIDINOL', '6515-38-4', '3,5,6-Trichloropyridin-2-ol', '3,5,6-Trichloropyridin-2(1H)-one', '2-Hydroxy-3,5,6-trichloropyridine', '3,5,6-Trichloro-2(1H)-pyridinone', '3,5,6-trichloro-1H-pyridin-2-one', '3,5,6-Trichloro-2-pyridone', '2(1H)-Pyridinone, 3,5,6-trichloro-', '3,5,6-Trichloro-2-hydroxypyridine', '3,5,6-Trichloropyridine-2-ol', '3,5,6-trichloropyridine-2-one', '2,3,5-Trichloro-6-hydroxypyridine', 'JS52YZJ84A', '3,5,6 Trichloro 2-pyridinal', 'DTXSID7038317', 'CHEBI:83490', '3,5,6-trichloro-2-pyridinol sodium salt', '3,5,6-TRICHLORO-2-(1H)PYRIDINONE', 'Caswell No. 821AA', 'EINECS 229-405-2', 'EPA Pesticide Chemical Code 206900', 'TCpyol', 'chlorpyrifos TP1', 'F4Z', '2(1H)-Pyridone, 3,5,6-trichloro-', 'Chlorpyrifos metabolite', 'UNII-JS52YZJ84A', '3,5,6-trichloropyrid-2-one', '2,3,5-trichloro-6-pyridinol', 'SCHEMBL1168410', '2,3,5-trichloropyridine-6-ol', 'CHEMBL3186214', 'DTXCID5018317', 'SCHEMBL10807416', 'CHEBI:143794', '2-Pyridinol, 3,5,6-trichloro-', '3,5,6-trichloro-2-pyridin-2-one', 'Tox21_301556', '3,5,6-Trichloro-2(1H)-Pyridone', '3,5,6-tris(chloranyl)pyridin-2-ol', 'MFCD00130269', 'MFCD02313933', '2-hydroxy-3,5,6--trichloropyridine', 'AKOS006341996', 'AKOS015848717', 'AM81287', 'CS-W018957', 'HY-W018171', '3,5,6-TRICHLORO-2-PYRIDINONE', 'NCGC00255593-01', 'AC-11168', 'DS-12816', 'SY030519', 'TRICHLORO-2-PYRIDINOL, 3,5,6-', 'CAS-6515-38-4', '3,5,6-tris(chloranyl)-1H-pyridin-2-one', 'DB-015955', 'NS00000357', 'C22282', 'EN300-184368', 'A834986', 'Q6593915', 'W-104805', '3,5,6-Trichloro-2-pyridinol 100 microg/mL in Acetonitrile', '3,5,6-Trichloro-2-pyridinol, PESTANAL(R), analytical standard', 'ACT10345', 'FT-0636169', 'FT-0675428', 'TCPy', '3,5,6-TRICHLORO-2-PYRIDINOL', '3,5,6-Trichloro-2-pyridinol', '6515-38-4']	196.920197	3.23499	missing	mcebio	pluskal_mce_1D3_I5_id
GBTVWZMJUZJPBU-AWEZNQCLSA-N	GBTVWZMJUZJPBU	CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC	CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC	Defensamide	['Defensamide', '1104874-94-3', 'MHP', 'N-Hexanoyltyrosine methyl ester', 'methyl caprooyl tyrosinate', '8GJP2KSJ0T', '(S)-methyl 2-hexanamido-3-(4-hydroxyphenyl)propanoate', '(S)-Methyl 2-(hexanamido)-3-(4-hydroxyphenyl)propanoate', 'L-Tyrosine, N-(1-oxohexyl)-, methyl ester', 'methyl (2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoate', 'UNII-8GJP2KSJ0T', 'Defensamide(MHP)', 'SCHEMBL43741', 'DTXSID40149265', 'GBTVWZMJUZJPBU-AWEZNQCLSA-N', 'BCP29060', 'EX-A3022', 's6512', 'ZB1539', 'AKOS037648515', 'CS-6839', 'METHYL CAPROOYL TYROSINATE [INCI]', 'AC-36301', 'BS-14361', 'HY-101572', 'METHYL CAPROOYL TYROSINATE [WHO-DD]', 'D80653', 'Q27270419', 'methyl (2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoate', 'Defensamide', 'MHP', '1104874-94-3']	293.162708	1.6556799999999998	both	mcebio	pluskal_mce_1D3_I5_id
ORFFGRQMMWVHIB-UHFFFAOYSA-N	ORFFGRQMMWVHIB	COc1c(OC)c2c(cc1)COC2=O	COc1c(OC)c2c(cc1)COC2=O	Meconin	['Meconin', '569-31-3', '6,7-dimethoxyisobenzofuran-1(3H)-one', 'Opianyl', 'MECONINE', '6,7-Dimethoxy-3H-1-isobenzofuranone', 'Meconic lactone', '6,7-Dimethoxyphthalide', 'Mekonin', '6,7-Dimethoxy-2-benzofuran-1(3H)-one', '6,7-dimethoxy-3H-2-benzofuran-1-one', 'Maconine', '6,7-Dimethoxy-1(3H)-isobenzofuranone', '1(3H)-Isobenzofuranone, 6,7-dimethoxy-', 'NSC 35547', 'MFCD00219354', '6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one', 'MK5R222CG0', 'NSC35547', 'NSC-35547', '6,7-dimethoxy-3H-isobenzofuran-1-one', 'UNII-MK5R222CG0', 'EINECS 209-311-8', 'Phthalide,7-dimethoxy-', 'MECONIN [MI]', '6,7-Dimethoxy-Phthalide', 'ChemDiv1_018723', 'Phthalide, 6,7-dimethoxy-', 'MLS001049120', 'DivK1c_003507', 'SCHEMBL698750', 'CHEMBL1333869', 'HMS640D01', 'DTXSID60205433', 'CHEBI:173937', 'HMS2267N03', '6,7-dimethoxy 3H-isobenzofuranone', 'BCP16837', 'AC2115', 'STL561453', 'Meconin (1.0 mg/mL in Chloroform)', '1(3H)-Isobenzofuranone,7-dimethoxy-', 'AKOS001376922', '6,7-dimethoxy-3H-2-benzouran-1-one', 'HY-W019151', 'CDS1_002467', '6,7-dimethoxyisobenzofuran-1 (3H)-one', 'NCGC00246213-01', 'AC-25607', 'AM807365', 'CS-11421', 'SMR000386950', 'SY020123', '6,7-dimethoxy-isobenzo-furan-1 (3H)-one', 'DB-072220', 'CS-0028244', 'NS00007888', '6 pound not7-Dimethoxy-3H-1-isobenzofuranone', 'EN300-7371095', 'AE-641/30608025', 'SR-01000388929', 'SR-01000388929-1', 'Q27284078', 'Z234875088', 'FT-0651929', 'FT-0670968', 'Meconin', 'Meconine', '569-31-3']	194.057909	0.33996	positive	mcebio	pluskal_mce_1D3_I5_id
LJCWONGJFPCTTL-ZETCQYMHSA-N	LJCWONGJFPCTTL	NC(C(=O)O)c1ccc(O)cc1	N[C@H](C(=O)O)c1ccc(O)cc1	32462-30-9	['32462-30-9', 'OXFENICINE', '4-Hydroxy-L-phenylglycine', 'H-Phg(4-OH)-OH', 'L-4-Hydroxyphenylglycine', '(S)-2-AMINO-2-(4-HYDROXYPHENYL)ACETIC ACID', '(S)-Amino-(4-hydroxyphenyl)acetic acid', '(2s)-Amino(4-Hydroxyphenyl)Acetic Acid', 'L-2-(p-Hydroxyphenyl)glycine', '(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid', '(s)-(4-hydroxyphenyl)glycine', 'L-2-(4-Hydroxyphenyl)glycine', 'UK-25842', '(2S)-amino(4-hydroxyphenyl)ethanoic acid', '4-Hydroxy-L-(+)-2-phenylglycine', 'Oxfenicine (USAN/INN)', '4-hydroxyphenylglycine, (s)-', 'UK-25,842', '9YH0WH2Z02', 'DTXSID3046403', 'CHEBI:31755', 'DTXCID1026403', 'Oxfenicina', 'Oxfenicinum', '(S)-4-hydroxyphenylglycine', 'CAS-32462-30-9', 'Oxfenicinum [INN-Latin]', 'p-Hydroxy-L-phenylglycine', 'Oxfenicina [INN-Spanish]', 'UNII-9YH0WH2Z02', 'L-(+)-A-4-HYDROXYPHENYLGLYCINE', 'L-P-HYDROXYPHENYGLYCINE', 'Oxfenicine [USAN:INN:BAN]', 'MFCD00065932', 'NCGC00164509-01', 'EINECS 251-061-7', 'L-Hydroxyphenylglycine', 'UK 25842', 'OXFENICINE [INN]', 'OXFENICINE [USAN]', '(S)-alpha-Amino-4-hydroxybenzeneacetic acid', '(S)-2-Amino-2-(4-hydroxyphenyl)essigsaeure', 'bmse000629', 'SCHEMBL122315', 'Benzeneacetic acid, .alpha.-amino-4-hydroxy-, (S)-', 'Benzeneacetic acid, alpha-amino-4-hydroxy-, (alphaS)-', 'CHEMBL1232077', 'LJCWONGJFPCTTL-ZETCQYMHSA-N', '37784-25-1', 'Tox21_112144', 'BDBM50403035', 'L-(+)-2-(4-Hydroxyphenyl)glycine', 'AKOS016842371', 'Tox21_112144_1', 'CS-W018812', 'DB04291', 'HY-W018026', 'NCGC00344518-01', 'AC-24628', 'DS-11081', 'H1389', 'NS00070321', '4-Hydroxy-L-phenylglycine, >=99.0% (NT)', 'D05292', 'EN300-198950', 'A821286', 'Benzeneacetic acid, alpha-amino-4-hydroxy-, (S)-', '(S)-(+)-2-Amino-2-(4-hydroxyphenyl)acetic Acid', 'AMOXICILLIN SODIUM IMPURITY I [EP IMPURITY]', 'J-018746', 'Q27095113', 'Z1255364887', '(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid;L-P-HYDROXYPHENYGLYCINE', 'ACT05092', 'L-p-Hydroxyphenylglycine; 4-Hydroxy-L-phenylglycine; UK 25842', '32462-30-9', 'Oxfenicine', '32462-30-9']	167.058243	-0.0405200000000001	positive	mcebio	pluskal_mce_1D3_I6_id
PBAYDYUZOSNJGU-UHFFFAOYSA-N	PBAYDYUZOSNJGU	O=C(O)c1cc(=O)cc(C(=O)O)o1	O=C(O)c1cc(=O)cc(C(=O)O)o1	Chelidonic acid	['Chelidonic acid', '99-32-1', '4-OXO-4H-PYRAN-2,6-DICARBOXYLIC ACID', 'Jervaic acid', 'Jervasic acid', 'Jerva acid', 'Compound XI*', '4-oxopyran-2,6-dicarboxylic acid', '2,6-Dicarboxyl-4-pyrone', '4H-Pyran-2,6-dicarboxylic acid, 4-oxo-', 'NSC 3979', 'Compound XI* (Cherry and Hageman)', '4-Oxo-1,4-pyran-2,6-dicarboxylic acid', 'gamma-Pyrone-2,6-dicarboxylic acid', 'EINECS 202-749-0', 'UNII-T33U4W5K6O', 'BRN 0163607', 'T33U4W5K6O', 'AI3-19253', 'NSC-3979', 'MFCD00006577', '.gamma.-Pyrone-2,6-dicarboxylic acid', 'DTXSID30243928', 'NSC3979', '5-18-08-00646 (Beilstein Handbook Reference)', 'C7H4O6', 'chelidonsaure', '4-Oxo-4H-pyran-2,6-dicarboxylicacid', 'Chelidonic acid, 98%', '2,6-dicarboxy-4-pyrone', '4H-Pyran-2, 4-oxo-', 'TimTec1_001281', 'SCHEMBL70569', 'CHELIDONIC ACID [MI]', '4-Oxo-1,6-dicarboxylic acid', 'WLN: T6O DVJ BVQ FVQ', 'CHEBI:3586', 'Chelidonic acid (not validated)', 'PBAYDYUZOSNJGU-UHFFFAOYSA-', 'DTXCID60166419', 'HMS1537K05', 'HMS3886K12', '4-oxo-pyran-2,6-dicarboxylic acid', 'AMY36600', 'Chelidonic acid, analytical standard', 'BBL037230', 'c0955', 's5579', 'STK735535', 'AKOS003368630', 'CCG-266462', 'CS-W022229', 'DS-1596', 'HY-W041489', 'NCGC00174597-01', 'BP-12076', 'SY031174', 'DB-032002', 'NS00041234', 'EN300-82795', 'A19372', 'C08476', '4-Oxo-4H-pyran-2 pound not6-dicarboxylic acid', 'AR-360/40172582', 'Q908483', 'Chelidonic acid, purum, anhydrous, >=98.0% (T)', 'Z1238543360', 'HLD', 'InChI=1/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)', 'y-Pyrone-2,6-dicarboxylic acid', 'BB 0221249', 'FT-0623586', 'Chelidonic acid', 'Chelidonic acid', '99-32-1']	184.000788	0.82667	negative	mcebio	pluskal_mce_1D3_I6_id
WLJVNTCWHIRURA-UHFFFAOYSA-N	WLJVNTCWHIRURA	O=C(O)CCCCCC(=O)O	O=C(O)CCCCCC(=O)O	pimelic acid	['pimelic acid', 'Heptanedioic acid', '111-16-0', '1,5-Pentanedicarboxylic acid', 'Pileric acid', 'Heptandioic acid', 'Heptane-1,7-dioic acid', 'pimelate', '6-carboxyhexanoate', '1,7-Heptanedioic acid', '6-carboxyhexanoic acid', 'BZQ96WX25F', 'DTXSID5021598', 'CHEBI:30531', 'MFCD00004425', 'NSC-30112', 'PML', 'EINECS 203-840-8', 'NSC 30112', 'UNII-BZQ96WX25F', 'BRN 1210024', 'Heptandioate', 'Pilerate', 'Pentane-1,5-dicarboxylic acid', '1,7-Heptanedioate', 'Heptane-1,7-dioate', 'Pimelic acid, 98%', 'WLN: QV5VQ', 'bmse000354', 'PIMELIC ACID [MI]', 'SCHEMBL6044', '4-02-00-02003 (Beilstein Handbook Reference)', 'DTXCID001598', 'CHEMBL1235351', 'HY-Y1139', 'NSC30112', 'Tox21_201171', 'LMFA01170051', 'STL301831', 'AKOS009031234', 'CS-W019990', 'DB01856', 'NCGC00248944-01', 'NCGC00258723-01', 'AS-13133', 'BP-21136', 'CAS-111-16-0', 'SY014051', 'DB-030257', 'ADIPIC ACID IMPURITY C [EP IMPURITY]', 'AM20080056', 'NS00003808', 'P0435', 'S3145', 'EN300-21319', 'Pimelic acid, Vetec(TM) reagent grade, 98%', 'C02656', 'D70876', 'P-6800', 'Q414420', 'F0001-0234', 'Z104495338', 'InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11', '6GT', 'FT-0657305', 'Heptanedioic acid; 1,5-Pentanedicarboxylic acid; 1,7-Heptanedioic acid', 'pimelic acid', 'Pimelic acid', '111-16-0']	160.073559	1.1061	negative	mcebio	pluskal_mce_1D3_I6_id
LJOODBDWMQKMFB-UHFFFAOYSA-N	LJOODBDWMQKMFB	O=C(O)CC1CCCCC1	O=C(O)CC1CCCCC1	CYCLOHEXYLACETIC ACID	['CYCLOHEXYLACETIC ACID', 'Cyclohexaneacetic acid', '5292-21-7', '2-cyclohexylacetic acid', 'Cyclohexylethanoic acid', 'cyclohexyl acetic acid', 'Hexahydrophenylacetic acid', 'FEMA No. 2347', 'Cyclohexane-acetic acid', 'V43K3TO0HN', 'NSC-2159', 'MFCD00001518', 'NSC 2159', 'EINECS 226-132-0', 'UNII-V43K3TO0HN', 'BRN 2041326', 'AI3-14243', '4-Bromo-oxindole', 'cyclohexyacetic acid', 'cyclo-hexylacetic acid', 'Cyclohexyl-acetic acid', 'cyclohexane acetic acid', '2-cyclohexyl-acetic acid', 'WLN: L6TJ A1VQ', 'Cyclohexaneacetic acid, 4-', 'NCIOpen2_009320', 'SCHEMBL175425', 'Cyclohexaneacetic acid, >=98%', 'Cyclohexaneacetic acid, >=99%', 'DTXSID7063762', 'CHEBI:37277', 'FEMA 2347', 'LJOODBDWMQKMFB-UHFFFAOYSA-', 'NSC2159', 'AMY31936', 'BCP30886', 's6022', 'STL168028', 'AKOS000120683', 'CYCLOHEXANE ACETIC ACID [FHFI]', 'CS-W019439', 'GS-3062', 'HY-W018653', 'SY001139', 'DB-052208', 'DB-197972', 'NS00022300', 'EN300-21004', 'F11130', 'A829309', 'J-520168', 'Q27117096', 'F2191-0072', 'Z104486044', 'InChI=1/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)', 'FT-0607679', 'CYCLOHEXYLACETIC ACID', 'Cyclohexaneacetic acid', '5292-21-7']	142.09938	2.0414000000000003	missing	mcebio	pluskal_mce_1D3_I6_id
HXEACLLIILLPRG-RXMQYKEDSA-N	HXEACLLIILLPRG	O=C(O)C1CCCCN1	O=C(O)[C@H]1CCCCN1	1723-00-8	['1723-00-8', '(R)-Piperidine-2-carboxylic acid', 'D-pipecolic acid', 'D-Pipecolinic acid', 'D-Homoproline', 'd(+)-pipecolinic acid', '(2R)-piperidine-2-carboxylic acid', '(+)-Pipecolic acid', 'h-d-hopro-oh', '(D)-PIPECOLIC ACID', 'Pipecolic acid, (+)-', '(R)-pipecolic acid', '(R)-Pipecolinic acid', '2-Piperidinecarboxylic acid, (2R)-', 'D-(+)-Pipecolic acid', 'D-piperidine-2-carboxylic acid', '(+)-Pipecolinic acid', '6-CARBOXYPIPERIDINE', '(r)-(+)-pipecolic acid', 'CHEMBL1231898', '(R)-2-Piperidinecarboxylic acid', 'CHEBI:41582', 'XPO6784Z20', 'MFCD00064346', 'd-(+)-pipecolinic acid', 'UNII-XPO6784Z20', '(2R)-2-Piperidinecarboxylic acid', 'EINECS 217-024-4', 'D-hPro-OH', 'D-(+)-Pipercolic acid', 'D-(+)- Pipecolic acid', 'D-Pipecolinic acid, 99%', '(d)-(+)-pipercolic acid', 'SCHEMBL58642', '(2r)-(+)-pipecolinic acid', '(R)-(+/-)-Nipecotic acid', 'R)-2-Piperidinecarboxylic acid', '(R)-2-CARBOXYPIPERIDINE', '2-(R)-piperidine carboxylic acid', 'DTXSID401347687', 'PIPECOLIC ACID, D-(+)-', '2 -(R)-piperidine carboxylic acid', 'CS-D1144', 'HY-Y0181', 'PIPECOLIC ACID D-FORM [MI]', '(R)-()-2-Piperidinecarboxylic acid', 'BDBM50357228', 'AKOS005258386', 'AKOS006238612', 'AC-2836', 'DS-1095', '(2r)-(+)-2-piperidinecarboxylic acid', 'AC-15333', 'AC-16524', 'DB-344888', 'AM20090026', 'NS00015339', 'P1830', 'EN300-91921', 'Q-102967', 'Q27104476', 'Z1741967418', 'acidepipecolique', 'h-d-homopro-oh', '(+)-d-pipecolinic acid', '(R)piperidine-2-carboxylic acid', 'ACT07350', '1723-00-8', 'D-Pipecolinic acid', '1723-00-8']	129.078979	0.2131000000000001	positive	mcebio	pluskal_mce_1D3_I6_id
NIDVTARKFBZMOT-PEBGCTIMSA-N	NIDVTARKFBZMOT	CC(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1	CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	N4-Acetylcytidine	['N4-Acetylcytidine', 'N-Acetylcytidine', '3768-18-1', 'Cytidine, N-acetyl-', 'N-4-Acetylcytidine', '4-Acetyl-1-(beta-D-ribofuranosyl)cytosine', 'n(4)-acetylcytidine', 'Acetylcytidine', 'N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide', 'MFCD00006540', 'N-(1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)acetamide', 'C11H15N3O6', '4-Acetylcytidine; N4-Acetylcytidine', 'n-acetyl-Cytidine', 'N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide', 'EINECS 223-195-6', 'N4 -Acetylcytidine', '4-N-acetyl-cytidine', 'N4-Acetyl-D-cytidine', 'N4-Acetylcytidine, >=98%', 'SCHEMBL453447', 'CHEBI:70989', 'DTXSID40958718', 'n4-Acetylcytidine;n-acetylcytidine', 'AKOS015896940', 'HY-W019670', 'AC-32170', 'AS-12329', 'BP-58622', 'CS-0030784', '4-Acetyl-1-(beta-delta-ribofuranosyl)cytosine', 'C22293', 'F12709', 'A823825', 'Q20890503', 'Acetamide, N-(1,2-dihydro-2-oxo-1-beta-D-ribofuranosyl-4-pyrimidinyl)', 'N-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]acetamide;N4-Acetylcytidine', 'N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide', 'acetyl cytosine', '4-[(1-Hydroxyethylidene)amino]-1-pentofuranosylpyrimidin-2(1H)-one', 'N4-Acetylcytidine', 'N4-Acetylcytidine', '3768-18-1']	285.096085	-1.66752	both	mcebio	pluskal_mce_1D3_I6_id
PPJSYGVFDJEMRP-UHFFFAOYSA-N	PPJSYGVFDJEMRP	CCc1nccnc1C(C)=O	CCc1nccnc1C(C)=O	2-Acetyl-3-ethylpyrazine	['2-Acetyl-3-ethylpyrazine', '32974-92-8', '1-(3-ethylpyrazin-2-yl)ethanone', '1-(3-Ethylpyrazinyl)ethan-1-one', 'Ethanone, 1-(3-ethylpyrazinyl)-', '2-Acetyl-3-ethyl-1,4-diazine', '2-acetyl-3-ethyl pyrazine', '1-(3-ethylpyrazin-2-yl)ethan-1-one', '1-(3-Ethylpyrazinyl)ethanone', 'FEMA No. 3250', '1-(3-Ethyl-2-pyrazinyl)ethanone', '3-Ethyl-2-acetylpyrazine', 'MFCD00038028', 'Ethanone, 1-(3-ethyl-2-pyrazinyl)-', '2-Ethyl-3-acetyl pyrazine', 'AQ03N14XTL', 'Pyrazine, 2-acetyl-3-ethyl', 'Ethanone, 1-(ethylpyrazinyl)-', 'UNII-AQ03N14XTL', 'EINECS 251-316-2', '2-ACETYL ETHYLPYRAZINE', 'SCHEMBL1532459', '1-(3-Ethylpyrazinyl)-Ethanone', 'DTXSID3067736', 'FEMA 3250', 'CHEBI:173401', '1-(3-Ethyl-2-pyrazinyl)-Ethanone', '1-(3-Ethylpyrazinyl)ethanone, 9CI', 'AC8556', '1-(3-Ethyl-pyrazin-2-yl)-ethanone', '2-Acetyl-3-ethylpyrazine, 98%, FG', 'AKOS005256376', 'FS-1047', 'HY-W039157', '2-ACETYL-3-ETHYLPYRAZINE [FHFI]', 'PD158368', 'SY027477', 'DB-020324', 'CS-0096817', 'NS00022059', 'A821538', 'Q-100406', 'Q27274053', '1-(3-ethylpyrazin-2-yl)ethanone;2-Acetyl-3-ethylpyrazine', 'acetyl-3-ethylpyrazine, 2-', 'FT-0610950', '2-Acetyl-3-ethylpyrazine', '2-Acetyl-3-ethylpyrazine', '32974-92-8']	150.079313	1.13218	missing	mcebio	pluskal_mce_1D3_I6_id
DZGWFCGJZKJUFP-UHFFFAOYSA-N	DZGWFCGJZKJUFP	NCCc1ccc(O)cc1	NCCc1ccc(O)cc1	tyramine	"['tyramine', '51-67-2', '4-(2-Aminoethyl)phenol', 'p-Tyramine', '4-Hydroxyphenethylamine', 'Uteramine', '2-(4-Hydroxyphenyl)ethylamine', 'Tyrosamine', 'Tocosine', 'Tyramin', 'Systogene', '4-Hydroxyphenylethylamine', 'Phenol, 4-(2-aminoethyl)-', 'p-(2-Aminoethyl)phenol', 'p-Hydroxyphenethylamine', 'Tenosin-wirkstoff', 'p-Hydroxyphenylethylamine', '2-(p-Hydroxyphenyl)ethylamine', 'Phenethylamine, p-hydroxy-', 'p-beta-Aminoethylphenol', 'Phenol, p-(2-aminoethyl)-', 'Benzeneethanamine, 4-hydroxy-', 'Tyramine base', 'beta-Hydroxyphenylethylamine', 'alpha-(4-Hydroxyphenyl)-beta-aminoethane', 'MFCD00008193', 'NSC 249188', 'BRN 1099914', 'HSDB 2132', '2-p-hydroxyphenylethylamine', 'UNII-X8ZC7V0OX3', 'EINECS 200-115-8', 'X8ZC7V0OX3', 'NSC-249188', 'Tyramine, free base', '4-Hydroxy-beta-phenylethylamine', 'DTXSID2043874', 'FEMA NO. 4215', 'beta-(4-Hydroxyphenyl)ethylamine', 'CHEBI:15760', 'p-.beta.-Aminoethylphenol', '4-(2-aminoethyl)-Phenol', '4 Hydroxyphenethylamine', 'CHEMBL11608', 'MLS000079096', 'p-Hydroxy-.beta.-phenethylamine', ""2-(4'-Hydroxyphenyl)ethylamine"", 'DTXCID0023874', '4-Hydroxy-.beta.-phenylethylamine', '.beta.-(4-Hydroxyphenyl)ethylamine', '4-13-00-01788 (Beilstein Handbook Reference)', 'NSC249188', 'NCGC00016011-08', 'SMR000059295', '.alpha.-(4-Hydroxyphenyl)-.beta.-aminoethane', 'CAS-51-67-2', '[3H]tyramine', '[3H]-Tyramine', 'SR-01000075365', 'L-Tyramine', '4-aminoethylphenol', 'AEF', 'Tyramine, 99%', 'Spectrum_001213', 'Opera_ID_887', 'TYRAMINE [FHFI]', 'TYRAMINE [HSDB]', 'TYRAMINE [MI]', 'TYRAMINE [VANDF]', 'Tyramine, 98%, FG', 'p-hydroxy-phenylethylamine', 'Spectrum2_000738', 'Spectrum3_000693', 'Spectrum4_001801', 'Spectrum5_000501', 'Lopac-T-2879', 'p-(2-aminoethyl)-Phenol', 'P-hydroxy-b-phenethylamine', 'Biomol-NT_000075', 'bmse000243', 'bmse000870', 'bmse000891', 'TYRAMINE [WHO-DD]', '4-hydroxy-Benzeneethanamine', '(4-hydroxyphenyl)ethylamine', 'cid_5610', 'SCHEMBL4111', 'WLN: Z2R DQ', '4-(2-amino-ethyl)-phenol', 'P-hydroxy-b-phenylethylamine', '4- (2-aminoethyl)-Phenol', '4-Hydroxy-b-phenylethylamine', 'Lopac0_001136', 'Oprea1_294339', 'BSPBio_002445', 'KBioGR_002405', 'KBioSS_001693', 'p-Hydroxy-beta-phenethylamine', 'SPECTRUM210400', 'Tyramine, analytical standard', 'b-(4-Hydroxyphenyl)ethylamine', 'BIDD:ER0507', 'DivK1c_000918', '2-(4-hydroxyphenyl)ethanamine', 'SPBio_000696', 'p-Hydroxy-beta-phenylethylamine', 'BPBio1_001394', 'GTPL2148', 'GTPL2150', 'SGCUT00017', '2-(4-hydroxy-phenyl)ethylamine', '2-(4-Hydroxyphenyl)-ethylamine', 'BDBM29135', 'HMS502N20', 'KBio1_000918', 'KBio2_001693', 'KBio2_004261', 'KBio2_006829', 'KBio3_001665', 'NINDS_000918', 'p-Hydroxy-.beta.-phenylethylamine', 'HMS1923C19', 'HMS2235J05', 'HMS3885C17', 'a-(4-Hydroxyphenyl)-b-aminoethane', 'to_000085', '4-(2-Aminoethyl)-phenol(thyramin)', 'Tox21_110282', 'BBL027695', 'CCG-39684', 'MFCD00149002', 's3625', 'STK531130', 'AKOS000156022', 'Tox21_110282_1', 'CS-W007606', 'DB08841', 'HY-W007606', 'SDCCGSBI-0051103.P003', 'IDI1_000918', 'NCGC00016011-01', 'NCGC00016011-02', 'NCGC00016011-03', 'NCGC00016011-04', 'NCGC00016011-05', 'NCGC00016011-06', 'NCGC00016011-07', 'NCGC00016011-09', 'NCGC00016011-10', 'NCGC00016011-11', 'NCGC00016011-12', 'NCGC00016011-14', 'NCGC00016011-16', 'NCGC00016011-20', 'NCGC00063825-04', 'NCGC00063825-05', 'NCGC00063825-06', 'NCGC00063825-07', 'NCGC00063825-08', '1ST40050', 'AS-11671', 'SY002127', 'Tyramine, Vetec(TM) reagent grade, 99%', 'alpha.-(4-Hydroxyphenyl)-beta-aminoethane', 'A0302', 'AM20060645', 'NS00000072', 'EN300-51746', 'C00483', 'T-8910', 'T-8911', 'AB00051887-15', 'Q165930', 'SR-01000075365-5', 'BRD-K53893978-001-03-1', 'Ractopamine hydrochloride suspension impurity, tyramine-', 'InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H', 'RACTOPAMINE HYDROCHLORIDE SUSPENSION IMPURITY, TYRAMINE- [USP IMPURITY]', 'para-Tyramine', '4-Hydroxy phenylethylamine', 'FT-0651978', '60-19-5', 'Tyramine (hydrochloride)', 'Tyramine hydrochloride', '4-(2-Aminoethyl)phenol hydrochloride', 'Tyramine HCL', '4-Hydroxyphenethylamine hydrochloride', 'Tyrosamine hydrochloride', 'Tyramine monochloride', 'Phenol, 4-(2-aminoethyl)-, hydrochloride', 'p-Tyramine hydrochloride', 'AI3-52151', 'MFCD00012901', '2-(4-Hydroxyphenyl)ethylamine Hydrochloride', 'Z5KDH3H147', 'DTXSID8034087', '4-(2-aminoethyl)phenol;hydrochloride', 'NSC-27430', 'p-Tryamine hydrochloride', 'CCRIS 986', '4-Hydroxyphenethylammonium chloride', 'EINECS 200-462-5', 'NSC 27430', 'p-Hydroxyphenethylamine HCl', 'UNII-Z5KDH3H147', 'Phenol, p-(2-aminoethyl)-, monochloride', 'Phenol, monochloride', 'tyramine-hydrochloride', 'Phenol, p-(2-aminoethyl)-, hydrochloride', 'Phenol, p-(2-aminoethyl)-, monohydrochloride', '4-Hydroxyphenethylamine HCl', 'SCHEMBL2121', 'WLN: Z2R DQ &G', 'CHEMBL1255790', 'DTXCID6014087', 'Tyramine hydrochloride, >=98%', 'TYRAMINE HYDROCHLORIDE [MI]', 'ACT03360', 'NSC27430', 'Tox21_201198', 'Tox21_501136', 'AC1814', 'AKOS008101263', 'TYRAMINE HYDROCHLORIDE [MART.]', 'CCG-222440', 'CS-W017539', 'HY-W016823', 'LP01136', 'TYRAMINE HYDROCHLORIDE [WHO-DD]', '4-(2-amino-ethyl)-phenol hydrochloride', 'CAS-60-19-5', 'NCGC00063825-03', 'NCGC00094402-01', 'NCGC00258750-01', 'NCGC00261821-01', 'AC-16250', 'AS-11773', 'BP-12565', 'SY057039', 'TyramineTyramine hydrochloride hydrochloride', 'DB-053551', 'A0303', 'EU-0101136', 'FT-0631267', 'FT-0675711', 'EN300-50959', 'T 2879', 'T-8950', '2-[(4-hydroxy)-phenyl]-ethylamine hydrochloride', '5-METHYL-2-(TRIFLUOROMETHYL)-3-FUROICACID', 'A832639', 'Phenol, 4-(2-aminoethyl)-, hydrochloride (1:1)', 'SR-01000075365-1', 'Q27295026', 'Z744729058', 'DC19E060-CD62-47DC-A271-A99082F0D6B2', 'Tyramine hydrochloride, certified reference material, TraceCERT(R)', 'tyramine', 'Tyramine (hydrochloride)', '60-19-5']"	137.084064	0.3762799999999998	positive	mcebio	pluskal_mce_1D3_I6_id
FZHXIRIBWMQPQF-KVTDHHQDSA-N	FZHXIRIBWMQPQF	NC(C=O)C(O)C(O)C(O)CO	N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	2-Amino-2-deoxymannose	['2-Amino-2-deoxymannose', '(2S,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal', '14307-02-9', 'D-(+)-Mannosamine', '2636-92-2', 'aldehydo-D-mannosamine', 'Manosamine', 'CIO9TVN2X1', 'Mannose, 2-amino-2-deoxy-', 'SCHEMBL138230', 'CHEBI:27503', 'DTXSID601316537', 'AKOS006237134', 'PD039424', 'Q411775', 'D-Mannose, 2-amino-2-deoxy-', 'UNII-CIO9TVN2X1', 'Mannose, 2-amino-2-deoxy-, D-', 'WURCS=2.0/1,1,0/[o1122h_2*N]/1/', '5505-63-5', '(2S,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride', 'D-Mannosamine HCl', 'D-Mannose, 2-amino-2-deoxy-, hydrochloride', 'D-Mannose, 2-amino-2-deoxy-, hydrochloride (1:1)', '(2S,3R,4S,5R)-2-AMINO-3,4,5,6-TETRAHYDROXYHEXANAL HCL', 'SCHEMBL1535266', 'DTXSID50884170', 'MFCD00064557', 's3332', 'AKOS015920298', 'AM83971', 'HY-W021425', 'CS-0040486', 'A852624', '(2S,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride', '2-Amino-2-deoxymannose', '(2S,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride', '5505-63-5']	179.079373	-3.4123999999999994	both	mcebio	pluskal_mce_1D3_I6_id
ARFHIAQFJWUCFH-IZZDOVSWSA-N	ARFHIAQFJWUCFH	CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1	CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1	NIFURTIMOX	"['NIFURTIMOX', 'Lampit', 'Bayer 2502', '23256-30-6', 'Nifurtimoxum', '(+/-)-Nifurtimox', 'BAY 2502', 'BAYER-2502', 'CCRIS 2201', 'BAY-A2502', 'Nifurtimoxum [INN-Latin]', 'BAY-2502', 'DNDI1613515', 'EINECS 245-531-0', 'UNII-M84I3K7C2O', '(+)-Nifurtimox', 'CHEBI:7566', 'M84I3K7C2O', 'Nifurtimox, (+)-', '4-Thiomorpholinamine, 3-methyl-N-((5-nitro-2-furanyl)methylene)-, 1,1-dioxide', 'UNII-1G5DD3P35C', '4-Thiomorpholinamine, 3-methyl-N-[(5-nitro-2-furanyl)methylene]-, 1,1-dioxide', '1G5DD3P35C', 'DTXCID1025439', 'DTXSID3045439', '4-((5-Nitrofurfurylidene)amino)-3-methylthiomorpholine-1,1-dioxide', 'Thiomorpholine, 3-methyl-4-((5-nitrofurfurylidene)amino)-, 1,1-dioxide', '1-((5-Nitrofurfurylidene)amino)-2-methyltetrahydro-1,4-thiazine-4,4-dioxide', ""3-Methyl-4-(5'-nitrofurylidene-amino)-tetrahydro-4H-1,4-thiazine-1,1-dioxide"", 'Tetrahydro-3-methyl-4-((5-nitrofurfurylidene)amino)-2H-1,4-thiazine 1,1-dioxide', '4-((5-Nitrofurfurylidene)amino)-3-methylthiomorpholine 1,1-dioxide', 'Nifurtimoxum (INN-Latin)', 'NIFURTIMOX (MART.)', 'NIFURTIMOX [MART.]', '39072-15-6', 'BAY A2502', 'Nifurtimox [INN:BAN]', '4-[(5-Nitrofurfurylidene)amino]-3-methylthiomorpholine 1,1-dioxide', '3-Methyl-4-(((5-nitrofuran-2-yl)methylene)amino)thiomorpholine 1,1-dioxide', '4-Thiomorpholinamine, 3-methyl-N-((5-nitro-2-furanyl)methylene)-, 1,1-dioxide, (+)-', '39072-16-7', 'X4KCV4ZI9M', 'SR-01000838852', '(E)-N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine', 'NCGC00016774-01', '(-)-Nifurtimox', 'CAS-23256-30-6', 'Lampit (TN)', 'Nifurtimox, (-)-', 'NIFURTIMOX [MI]', 'NIFURTIMOX [INN]', 'Nifurtimox (USAN/INN)', 'Prestwick2_001024', 'Prestwick3_001024', 'UNII-X4KCV4ZI9M', 'NIFURTIMOX [USAN]', '3-Methyl-N-[(5-nitro-2-furanyl)methylene]-4-thiomorpholinamine 1,1-dioxide', 'NIFURTIMOX [WHO-DD]', 'NIFURTIMOX [WHO-IP]', 'BSPBio_001207', 'BPBio1_001329', 'CHEMBL290960', 'SCHEMBL1650162', 'NIFURTIMOX [ORANGE BOOK]', 'Nifurtimox, >=98% (HPLC)', 'CHEBI:91472', 'BAY2502', 'P01CC01', 'KUC114565N', 'EX-A4624', 'NIFURTIMOXUM [WHO-IP LATIN]', 'Tox21_110604', 'BDBM50259708', 's6459', 'AKOS030527688', 'CS-W020813', 'DB11820', 'HY-W040073', 'KSC-427-39-1', 'MS-24101', 'C08002', 'D00833', 'A912676', 'EN300-21039719', 'J-015055', 'SR-01000838852-2', 'SR-01000838852-3', 'BRD-A84020532-001-03-5', 'BRD-A84020532-001-04-3', '(E)-3-methyl-4-(((5-nitrofuran-2-yl)methylene)amino)thiomorpholine 1,1-dioxide', '3-methyl-4-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1lambda6-thiomorpholine-1,1-dione', '4-Thiomorpholinamine, 3-methyl-N-((5-nitro-2-furanyl)methylene)-, 1,1-dioxide, (-)-', 'N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitro-2-furyl)methanimine', 'TETRAHYDRO-3-METHYL-4-((5-NITROFURFURYLIDENE)AMINO)-4H-1,4-THIAZINE 1,1-DIOXIDE', '(RS)-3-METHYL-N-((1E)-(5-NITRO-2-FURYL)METHYLENE)THIOMORPHOLIN-4-AMINE 1,1-DIOXIDE', 'N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine', 'NIFURTIMOX', 'Nifurtimox', '23256-30-6']"	287.057592	0.2052800000000001	negative	mcebio	pluskal_mce_1D3_I7_id
PJCCSZUMZMCWSX-UHFFFAOYSA-N	PJCCSZUMZMCWSX	COC(CC(C)=O)OC	COC(CC(C)=O)OC	4,4-Dimethoxy-2-butanone	['4,4-Dimethoxy-2-butanone', '5436-21-5', '4,4-dimethoxybutan-2-one', 'Acetylacetaldehyde dimethyl acetal', '2-Butanone, 4,4-dimethoxy-', '1,1-Dimethoxy-3-butanone', 'Acetoacetaldehyde dimethyl acetal', '3-Oxobutyraldehyde dimethyl acetal', '4,4-Dimethoxybutanone', 'Formylacetone dimethyl acetal', 'Acetylacetaldehyddimethylacetal', 'Acetoacetaldehyde, 1-(dimethyl acetal)', '3-Ketobutyraldehyde dimethylacetal', '3-Ketobutyraldehyde dimethyl acetal', '3-Oxobutanal dimethyl acetal', 'FEMA No. 3381', 'Acetylacetaldehyde dimethylacetal', 'beta-Oxobutyraldehyde dimethyl acetal', 'NSC 21538', 'NSC 59721', '4,4-dimethoxy-butan-2-one', 'Acetoacetaldehyde 1-(dimethyl acetal)', '.beta.-Oxobutyraldehyde dimethyl acetal', '0IZ188B2ZA', '3-Oxobutyraldehyde dimethylacetal', 'BUTANAL,2-OXO,DIMETHYL ACETAL', 'MFCD00008789', 'NSC-21538', 'NSC-59721', '3-Oxobutyraldehyde 1-(dimethylacetal)', '2-Butanone,4-dimethoxy-', '3-oxobutanal, dimethyl acetal', 'EINECS 226-605-1', 'UNII-0IZ188B2ZA', 'AI3-22760', '4,4-Dimethxoy-2-butanone', '4,4,-dimethoxy-2-butanone', 'SCHEMBL122205', '1-acetyl-2,2-dimethoxyethane', 'Acetoacetaldehyde, 1-(dimethyl acetal) (6CI,7CI,8CI)', 'acetylacetoaldehyde-dimethylacetal', 'DTXSID8052196', 'acetyl acetaldehyde dimethylacetal', 'FEMA 3381', 'CHEBI:173539', '4,4-Dimethoxy-2-butanone, 9CI', 'acetyl acetoaldehyde dimethyl acetal', 'HY-Y0035', 'NSC21538', 'NSC59721', 'BBL011444', 'STL146555', 'beta -oxobutyraldehyde dimethyl acetal', 'AKOS000119879', 'AC-5732', 'FS-4100', 'OXOBUTANAL DIMETHYL ACETAL, 3-', 'PD158439', 'DB-028636', 'CS-0008327', 'D1157', 'NS00020662', '3-OXOBUTANAL, DIMETHYL ACETAL [FHFI]', 'EN300-19628', '3-OXOBUTYRALDEHYDE 1-(DIMETHYL ACETAL)', 'D72464', 'A830123', '4,4-Dimethoxy-2-butanone, technical grade, >=90%', 'W-105638', 'Q27236836', 'F0001-1430', 'InChI=1/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H', 'acetyl acetaldehyde dimethyl acetal', 'FT-0617066', '4,4-Dimethoxy-2-butanone', '4,4-Dimethoxy-2-butanone', '5436-21-5']	132.078644	0.5844	missing	mcebio	pluskal_mce_1D3_I7_id
XMGQYMWWDOXHJM-SNVBAGLBSA-N	XMGQYMWWDOXHJM	C=C(C)C1CC=C(C)CC1	C=C(C)[C@@H]1CC=C(C)CC1	(-)-Limonene	['(-)-Limonene', '5989-54-8', 'l-Limonene', '(S)-(-)-Limonene', '(S)-Limonene', '(S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene', '(4S)-limonene', 'beta-Limonene', '(-)-(4S)-Limonene', 'Limonene, L-', 'S-(-)-Limonene', 'Limonene, (-)-', 'P-Mentha-1,8-diene, (S)-(-)-', '(-)-(S)-Limonene', '(S)-(?)-Limonene', 'UNII-47MAJ1Y2NE', '47MAJ1Y2NE', '(S)-p-Mentha-1,8-diene', '(-)-p-Mentha-1,8-diene', '(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene', 'Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (4S)-', 'EINECS 227-815-6', 'Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-', 'AI3-25390', 'DTXSID6047078', 'CHEBI:15383', 'EC 227-815-6', '1-Methyl-4-(1-methylethenyl)cyclohexene, (S)-', 'MFCD00001558', 'L-Limonen', '(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene', '(-)-Carvene', 'I-LIMONENE', '4alphaH-p-mentha-1,8-diene', '(-)-LIMONENE [FCC]', 'CHEMBL236688', 'DTXCID4027078', '(S)-(-)-Limonene, 96%', '(S)-(-)-p-mentha-1,8-diene', 'HY-Z0478', 'Tox21_302295', 's6055', 'AKOS016844135', 'LMPR0102090002', '(4S)-4-isopropenyl-1-methylcyclohexene', '(S)-(-)-Limonene, analytical standard', '(S)-(-)-Limonene, >=95%, FG', '(S)-4-Isopropenyl-1-methyl cyclohexene', '4-Isopropenyl-1-methyl-1-cyclohexene #', 'NCGC00256073-01', 'AS-75559', 'CAS-5989-54-8', '1ST162195', '(4S)-1-methyl-4-isopropenylcyclohex-1-ene', 'CS-0014283', 'L0132', 'NS00075670', '(S)-1-methyl-4-(1-methylethenyl)cyclohexene', 'C00521', 'EN300-196159', 'F20308', '(4S)-1-Methyl-4-(prop-1-en-2-yl)cyclohexene', '(S)-(-)-1-methyl-4-(1-methylethenyl)cyclohexene', 'W-110076', 'Q27089405', 'Z1255430958', 'S(-)-Limonene; (4S)-4-Isopropenyl-1-methyl-cyclohexene', '(S)-(-)-Limonene, purum, >=95.0% (sum of enantiomers, GC)', '9IU', 'laevo-limonene', '( inverted exclamation markA)-LIMONENE', '(4S)-1-methyl-4-(1-methyl ethenyl) cyclohexene', '(-)-Limonene', '(-)-Limonene', '5989-54-8']	136.125201	3.308900000000002	missing	mcebio	pluskal_mce_1D3_I7_id
YCFJXOFFQLPCHD-YFKPBYRVSA-N	YCFJXOFFQLPCHD	O=C(O)C1Cc2c(CN1)[nH]cn2	O=C(O)[C@@H]1Cc2c(CN1)[nH]cn2	Spinacine	['Spinacine', '59981-63-4', 'L-4,5,6,7-TETRAHYDRO-1H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLIC ACID', '(6s)-4,5,6,7-tetrahydro-3h-imidazo[4,5-c]pyridine-6-carboxylic acid', 'L-Spinacine', '(6S)-4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid', '(S)-4,5,6,7-TETRAHYDRO-3H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLIC ACID', 'EG040ZE63K', '(S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid', '1H-Imidazo(4,5-c)pyridine-6-carboxylic acid, 4,5,6,7-tetrahydro-, (S)-', 'UNII-EG040ZE63K', '(6S)-4,5,6,7-TETRAHYDRO-3H-IMIDAZO(4,5-C)PYRIDINE-6-CARBOXYLIC ACID', '(S)-4,5,6,7-TETRAHYDRO-1H-IMIDAZO(4,5-C)PYRIDINE-6-CARBOXYLIC ACID', 'SPINACIN', '(-)-SPINACINE', 'SCHEMBL3739922', 'SCHEMBL10544160', 'EX-A8005D', 'DTXSID80208688', 'CHEBI:177618', 'MFCD01318776', 'MFCD11518850', 'AKOS006279535', 'AKOS016370682', 'HY-W067716', 'AS-41213', 'J20.474I', 'CS-0063803', 'EN300-242063', 'Q27277160', '(6S)-1H,4H,5H,6H,7H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLIC ACID', '(S)-4,5,6,7-TETRAHYDRO-1H-IMIDAZO(4,5-D)PYRIDINE-6-CARBOXYLIC ACID', '(S)-4,5,6,7-TETRAHYDRO-3H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLICACID', '3H-IMIDAZO(4,5-C)PYRIDINE-6-CARBOXYLIC ACID, 4,5,6,7-TETRAHYDRO-, (6S)-', '4,5,6,7-TETRAHYDRO-3H-IMIDAZO(4,5-C)PYRIDINE-6.ALPHA.-CARBOXYLIC ACID', '(6S)-3H,4H,5H,6H,7H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXYLIC ACID', '(S)-Spinacine', 'Spinacine', 'Spinacine', '59981-63-4']	167.069477	-0.6008200000000001	both	mcebio	pluskal_mce_1D3_I7_id
GDMRFHZLKNYRRO-SSDOTTSWSA-N	GDMRFHZLKNYRRO	CC1CC(=O)NN=C1c1ccc(N)cc1	C[C@@H]1CC(=O)NN=C1c1ccc(N)cc1	101328-85-2	['101328-85-2', '(R)-6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one', '(r)-6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2h)-pyridazinone', 'OR-1855', '(4R)-3-(4-Aminophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one', '3(2H)-Pyridazinone, 6-(4-aminophenyl)-4,5-dihydro-5-methyl-, (R)-', 'OR1855', 'OR 1855', '3(2H)-Pyridazinone, 6-(4-aminophenyl)-4,5-dihydro-5-methyl-, (5R)-', 'MFCD09032921', '(5R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone', 'GDMRFHZLKNYRRO-SSDOTTSWSA-N', 'SCHEMBL5681256', 'CHEBI:193746', 'DTXSID301177572', 'AMY24934', 'AC-070', 'BBL102299', 'STL556098', 'O-Desmethyl Tramadol ?-D-Glucuronide', 'AKOS015889656', 'HY-W050000', 'DS-15085', 'CS-0031338', 'J-000368', 'BRD-K79723649-001-01-3', '6-(4-Aminophenyl)-4,5-dihydro-5-mehtyl-3(2H)-pyridazinone', '(5R)-6-(4-aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one', '(R)-6-(4-aminophenyl)-5-methyl-4 5-dihydro-3(2H)-pyridazinone', '(R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one', '(R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-3(2H)-pyridazinone', '(5R)-6-(4-AMINOPHENYL)-5-METHYL-4,5-DIHYDRO-2H-PYRIDAZIN-3-ONE', '101328-85-2', 'OR-1855', '101328-85-2']	203.105862	0.6935799999999999	positive	mcebio	pluskal_mce_1D3_I7_id
PFWLFWPASULGAN-UHFFFAOYSA-N	PFWLFWPASULGAN	Cn1cnc2c1c(=O)[nH]c(=O)[nH]2	Cn1cnc2c1c(=O)[nH]c(=O)[nH]2	7-Methylxanthine	['7-Methylxanthine', '552-62-5', 'Heteroxanthine', 'Heteroxanthin', '7-Methylxanthin', '2,6-Dihydroxy-7-methylpurine', '7-methyl-3H-purine-2,6-dione', '7-Methyl-1H-purine-2,6(3H,7H)-dione', 'Xanthine, 7-methyl-', '7-methyl xanthine', '1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-', '3,7-Dihydro-7-methyl-1H-purine-2,6-dione', '7-methyl-3,7-dihydro-1H-purine-2,6-dione', 'methyl xanthine', 'NSC-7861', 'MFCD00037979', 'E9M81NJM6G', '7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'CHEMBL321248', 'CHEBI:48991', 'NSC 7861', 'CCRIS 5818', 'EINECS 209-019-0', 'UNII-E9M81NJM6G', '7-MethylX', '3,3-Difluorobenzophenone', '7-Methyl-2,6-dioxypurin', 'METHYLXANTHINE, 7-', 'SCHEMBL235130', 'METHYL XANTHINE [INCI]', '7-methyl-7H-purine-2,6-diol', 'BDBM82522', 'DTXSID60203696', 'NSC7861', 'PDSP1_001040', 'PDSP2_001024', 'WLN: T56 BN DN FMVMVJ B1', '6-hydroxy-7-methyl-1H-purin-2-one', 'AKOS015903147', 'CS-W017879', 'HY-W017163', '1H-Purine-2, 3,7-dihydro-7-methyl-', '7-Methylxanthine, >=98.0% (HPLC)', 'AS-56812', 'CAS_552-62-5', 'PD055547', 'NS00005508', 'EN300-393798', 'G12100', 'Q27121426', 'InChI=1/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12', 'FT-0672370', '2-hydroxy-7-methyl-6,7-dihydro-1H-purin-6-one', '7-Methylxanthine', '7-Methylxanthine', '552-62-5']	166.049075	0.3212599999999997	missing	mcebio	pluskal_mce_1D3_I7_id
HGINADPHJQTSKN-UHFFFAOYSA-N	HGINADPHJQTSKN	CCOC(=O)CC(=O)O	CCOC(=O)CC(=O)O	Ethyl hydrogen malonate	['Ethyl hydrogen malonate', '1071-46-1', '3-ethoxy-3-oxopropanoic acid', 'Monoethyl malonate', 'monoethyl malonic acid', 'mono-Ethyl malonate', 'Monoethyl hydrogen malonate', '(Ethoxycarbonyl)acetic acid', 'malonic acid monoethyl ester', 'malonic acid monoethylester', 'MFCD00020490', 'Propanedioic acid, monoethyl ester', '2-(ethoxycarbonyl)acetic acid', '3-ethoxy-3-oxo-propanoic acid', 'EINECS 213-992-7', 'Descarboxyl Febuxostat', 'hydrogen ethyl malonate', '(Ethoxycarbonyl)acetate', 'ethyl hydrogen malonoate', 'ethoxycarbonylacetic acid', 'Malonic acid ethyl ester', 'Malonic acid, ethyl ester', 'bmse000579', 'E7Y7DZ2K8W', 'SCHEMBL15376', 'malonic acid mono ethyl ester', '3-ethoxy-3-oxo-propionic acid', 'AMY3657', 'DTXSID10147915', 'Propanedioic acid, 1-ethyl ester', 'CHEBI:193957', '3-(ethyloxy)-3-oxopropanoic acid', 'Propanedioic acid,?monoethyl ester', 'HY-Y1031', 'BBL011139', 's3366', 'STK802450', 'AKOS005206705', 'AB01280', 'SY003789', 'DB-040737', 'CS-0016016', 'M2700', 'NS00015105', 'EN300-41828', 'F20358', '3T-0050', 'A801594', 'J-001717', 'F1905-6973', 'Malonic acid 1-ethyl', 'ACT03244', 'FT-0626193', 'FT-0672475', 'Ethyl hydrogen malonate', '3-Ethoxy-3-oxopropanoic acid', '1071-46-1']	132.042259	0.0242000000000001	missing	mcebio	pluskal_mce_1D3_I7_id
WTWBUQJHJGUZCY-UHFFFAOYSA-N	WTWBUQJHJGUZCY	CC(C)c1ccc(C=O)cc1	CC(C)c1ccc(C=O)cc1	4-isopropylbenzaldehyde	['4-isopropylbenzaldehyde', 'cuminaldehyde', '122-03-2', 'cuminic aldehyde', 'cumaldehyde', 'cuminal', 'p-cumic aldehyde', 'Cumic aldehyde', 'Benzaldehyde, 4-(1-methylethyl)-', 'Cuminyl aldehyde', 'P-ISOPROPYLBENZALDEHYDE', 'p-Isopropylbenzenecarboxaldehyde', '4-(1-Methylethyl)benzaldehyde', 'p-Cuminic aldehyde', 'Benzaldehyde, p-isopropyl-', 'P-isopropyl benzaldehyde', '4-(Propan-2-Yl)Benzaldehyde', '4-propan-2-ylbenzaldehyde', '4-Isopropylbenzenecarboxylate', 'FEMA No. 2341', 'NSC 4886', '4-Isopropyl-benzaldehyde', 'EINECS 204-516-9', 'MFCD00006953', 'UNII-O0893NC35F', 'BRN 0636547', 'DTXSID9021974', 'CHEBI:28671', '4-i-propylbenzaldehyde', 'AI3-01853', 'O0893NC35F', 'p-isopropyl-Benzaldehyde', 'NSC-4886', 'CHEMBL161577', 'DTXCID601974', 'EC 204-516-9', '4-07-00-00723 (Beilstein Handbook Reference)', '4-(Methylethyl)benzaldehyde', 'Cuminadlehyde', 'Cuminaldehyd', 'Cumal', 'Cumin aldehyde', '4-iPr-Benzaldehyde', '4isopropylbenzaldehyde', 'Cuminaldehyde, 98%', 'p-iso-Propylbenzaldehyde', '4(isopropyl)benzaldehyde', '4-isopropyl benzaldehyde', '4-(isopropyl)benzaldehyde', 'p-Isopropylbenzaldehyde, f', '4(2-propyl)-benzaldehyde', 'CUMINALDEHYDE [MI]', 'bmse000508', 'CUMINALDEHYDE [FHFI]', 'SCHEMBL87226', 'p-(1-methylethyl)benzaldehyde', '4-Isopropylphenylcarboxaldehyde', 'CUMINIC ALDEHYDE [FCC]', '(4-isopropyl-phenyl)-methanone', 'WLN: VHR DY1 & 1', 'NSC4886', 'Cuminaldehyde, analytical standard', 'HY-Y0790', 'Cuminaldehyde, >=98%, FCC, FG', 'Tox21_300712', 'BDBM50139366', 's5089', 'STL194065', 'AKOS000119738', 'AC-2430', 'CCG-266191', 'Cuminal  p-(1-methylethyl)benzaldehyde', 'NCGC00248148-01', 'NCGC00257518-01', 'AS-12957', 'CAS-122-03-2', 'DB-041645', 'CS-0015770', 'I0168', 'NS00004437', 'EN300-19901', 'C06577', 'D70801', 'A804831', 'Q419952', 'doi:10.14272/WTWBUQJHJGUZCY-UHFFFAOYSA-N.1', 'W-108440', 'F2190-0632', 'Z104476006', 'InChI=1/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H', 'FT-0624115', '4-isopropylbenzaldehyde', 'Cuminaldehyde', '122-03-2']	148.088815	2.5130800000000004	missing	mcebio	pluskal_mce_1D3_I7_id
COLNVLDHVKWLRT-MRVPVSSYSA-N	COLNVLDHVKWLRT	NC(Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O	D-phenylalanine	['D-phenylalanine', '673-06-3', 'H-D-Phe-OH', '(2R)-2-amino-3-phenylpropanoic acid', 'Phenylalanine D-form', 'Sabiden', 'D-Phe', '(R)-2-AMINO-3-PHENYLPROPANOIC ACID', 'Alanine, phenyl-, D-', '(R)-2-Amino-3-phenylpropionic acid', 'NCI-C60195', 'Phenylalanine,d-', 'D-alpha-Amino-beta-phenylpropionic acid', 'D-(+)-Phenylalanine', 'MFCD00004270', '032K16VRCU', 'CHEBI:16998', 'D-.beta.-Phenylalanine', 'CCRIS 6267', 'EINECS 211-603-5', 'NSC 25005', 'UNII-032K16VRCU', 'NSC-25005', 'DPhe', 'l-3-phenylalanine', 'HDPheOH', '(D)-Phenylalanine', 'Phenylalanine,(S)', '(2R)-2-amino-3-phenyl-propanoic acid', 'Spectrum_001725', 'Spectrum2_001558', 'Spectrum4_000865', 'Spectrum5_001137', '(R)-PHENYLALANINE', 'PHENYLALANINE, D-', 'D-Phenylalanine, >=99%', 'SCHEMBL92744', 'KBioGR_001529', 'KBioSS_002205', 'DivK1c_000453', 'SPECTRUM1503391', 'SPBio_001436', 'CHEMBL379630', 'GTPL5797', 'DTXSID4025876', 'BDBM36161', 'HMS501G15', 'KBio1_000453', 'KBio2_002205', 'KBio2_004773', 'KBio2_007341', 'D-PHENYLALANINE [WHO-DD]', 'D-.beta.-Phenyl-.alpha.-alanine', 'NINDS_000453', 'PHENYLALANINE D-FORM [MI]', 'HMS1922C08', 'Pharmakon1600-01503391', 'HY-Y0079', 'D-Phenylalanine, >=98% (HPLC)', 'CCG-39336', 'NSC758460', 's4153', 'AKOS007930513', 'AC-8664', 'AM83526', 'CS-W020009', 'DB02556', 'NSC-758460', 'IDI1_000453', 'NCGC00163338-01', 'NCGC00163338-03', 'AC-11292', 'AS-11997', 'SBI-0051820.P002', 'NS00068080', 'P0135', 'EN300-60166', 'A20666', 'C02265', 'M02934', 'AB00052351_02', 'AB00052351_03', 'SR-01000872765', 'D-Phenylalanine, Vetec(TM) reagent grade, >=98%', 'J-300203', 'Q-101646', 'SR-01000872765-1', 'Q26841253', 'Z933646062', '4C53B247-2FE4-4464-92C0-9F3782A08966', 'D-alpha-Amino-beta-phenylpropionic acid;D-beta-Phenyl-alpha-aminopropionic acid', 'ACT08578', 'D-phenylalanine', 'D-Phenylalanine', '673-06-3']	165.078979	0.58629	positive	mcebio	pluskal_mce_1D3_I8_id
ROHFNLRQFUQHCH-RXMQYKEDSA-N	ROHFNLRQFUQHCH	CC(C)CC(N)C(=O)O	CC(C)C[C@@H](N)C(=O)O	D-LEUCINE	['D-LEUCINE', '328-38-1', 'H-D-Leu-OH', '(2R)-2-amino-4-methylpentanoic acid', '(R)-Leucine', 'Leucine, D-', '(R)-(-)-Leucine', '(R)-2-Amino-4-methylpentanoic acid', 'D-Homo-valine', 'D-2-Amino-4-methylvaleric acid', 'D-Leu', 'D-Leucin', 'D-Leuzin', 'CHEBI:28225', '(2R)-2-azaniumyl-4-methylpentanoate', '965COD96YA', 'DTXSID6046347', 'MFCD00063088', 'NCGC00163335-01', 'DLE', 'DTXCID4026347', 'Leucine,d', 'CAS-328-38-1', 'D-2-Amino-4-methylpentanoic acid', 'UNII-965COD96YA', 'NSC-77687', '(D)-leucine', 'EINECS 206-327-7', 'NSC 77687', 'd-leu42', 'AI3-52422', 'SCHEMBL42012', 'D-LEUCINELEUCINE, D-', 'CHEMBL1232258', '(R)-2-Amino-4-methylvaleric acid', 'BCP30475', 'CS-D1369', 'D-Leucine, ReagentPlus(R), 99%', 'HY-Y0378', 'Tox21_112049', 'BDBM50463213', '(R)-2-amino-4-methyl-pentanoic acid', 'AKOS015841823', 'Tox21_112049_1', 'AC-8658', 'AM81870', 'DB01746', '(2R)-2-Amino-4-methyl-pentanoic acid', 'NCGC00013565-03', 'NCGC00163335-02', 'NCGC00163335-03', 'AS-12286', 'D-Leucine, Vetec(TM) reagent grade, 97%', '(R)-4-METHYL-2-AMINOPENTANOIC ACID', 'L0027', 'NS00074125', 'EN300-56092', 'C01570', 'Q16081973', 'F1905-7150', 'Z850973972', 'D-2-Amino-4-methylpentanoic acid;(R)-Leucine;H-D-Leu-OH', 'ACT04820', 'D-LEUCINE', 'D-Leucine', '328-38-1']	131.094629	0.4443999999999999	positive	mcebio	pluskal_mce_1D3_I8_id
XUYPXLNMDZIRQH-UHFFFAOYSA-N	XUYPXLNMDZIRQH	CSCCC(NC(C)=O)C(=O)O	CSCCC(NC(C)=O)C(=O)O	N-Acetyl-DL-methionine	['N-Acetyl-DL-methionine', '1115-47-5', 'Ac-DL-Met-OH', 'Acetyl-DL-methionine', 'DL-Methionine, N-acetyl-', 'DL-N-Acetylmethionine', 'METHIONINE, N-ACETYL-', 'Methionine, N-acetyl-, DL-', 'N-acetyl-D,L-methionine', 'N-Acetylmethionine, DL-', 'dl-Acetylmethionine', '2-acetamido-4-methylsulfanylbutanoic acid', '383941IGXN', 'NSC-7633', 'MFCD00008681', '2-Acetamido-4-(methylthio)butanoic acid', '(2RS)-2-(Acetylamino)-4-(methylsulfanyl)butanoic Acid (N-Acetyl-DL-methionine)', 'N-ACETYL-METHIONINE', 'N-Acetyl(methyl)homocysteine', '4-04-00-03205 (Beilstein Handbook Reference)', 'NSC 7633', 'EINECS 214-224-3', 'N-Acetyl(methyl)homocysteine #', 'BRN 1725554', 'UNII-383941IGXN', '2-acetamido-4-(methylsulfanyl)butanoic acid', 'NSC-118514', 'Ac-Met', 'Ac-DL-Met', '2-acetamido-4-methylsulfanyl-butanoic acid', '2-Acetylamino-4-methylsulfanyl-butyric acid', 'WLN: 1VMYVQ2S1', 'CHEMBL45002', 'SCHEMBL109680', 'DTXSID5037022', 'XUYPXLNMDZIRQH-UHFFFAOYSA-', 'N-ACETYLMETHIONINE DL-FORM', 'NSC7633', 'CHEBI:132958', 'HMS3604I21', 'NSC118514', 's3087', 'STK387102', 'AKOS000133585', 'AKOS016843017', 'FS-3977', 'HY-W019704', 'N-ACETYLMETHIONINE DL-FORM [MI]', 'AC-15650', 'N-ACETYL-D,L-METHIONINE [USP-RS]', 'SY004613', 'DB-043072', 'DB-054845', 'METHIONINE IMPURITY C [EP IMPURITY]', 'A0100', 'AM20080062', 'CS-0031301', 'EN300-302497', 'F93018', 'N-ACETYL-D,L-METHIONINE [USP IMPURITY]', 'N-Acetyl-DL-methionine, ReagentPlus(R), 99%', 'W-108672', 'Q27256733', 'Z85883131', '2-(ACETYLAMINO)-4-(METHYLSULFANYL)BUTANOIC ACID', 'F2191-0246', 'N-Acetyl-DL-methionine, Vetec(TM) reagent grade, 98%', 'N-Acetyl-D,L-Methionine, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)', 'acetyl-d-methionine', 'MFCD00064441', 'ALBB-023615', 'FT-0629811', 'FT-0629838', 'FT-0633619', 'N-Acetyl-DL-methionine', 'N-Acetyl-DL-methionine', '1115-47-5']	191.061614	0.3288	both	mcebio	pluskal_mce_1D3_I8_id
KHWCHTKSEGGWEX-RRKCRQDMSA-N	KHWCHTKSEGGWEX	Nc1c2ncn(C3CC(O)C(COP(=O)(O)O)O3)c2ncn1	Nc1c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2ncn1	653-63-4	"['653-63-4', ""2'-deoxyadenosine-5'-monophosphate"", 'dAMP', ""2'-Deoxyadenosine 5'-monophosphate"", ""2'-Deoxyadenylic acid"", ""5'-Adenylic acid, 2'-deoxy-"", 'Deoxyadenylic acid', 'Deoxy-AMP', ""2'-Deoxyadenosine 5'-phosphate"", ""2'-Deoxy-AMP"", ""Deoxyadenosine 5'-monophosphate"", 'Deoxyadenosine monophosphate', ""2'-dAMP"", ""Deoxyadenosine 5'-phosphate"", ""Deoxy-5'-adenylic acid"", ""2'-DEOXY-5'-ADENYLIC ACID"", ""2'-Deoxyadenosine monophosphate"", 'd-AMP', ""2'-Deoxy-5'-adenosine monophosphate"", '2-Deoxyadenosine-5-monophosphate', 'PdA (VAN)', ""2'-Deoxyadenosine 5'-(dihydrogen phosphate)"", '4-Dimethylaminobut-2-ynoic Acid Hydrochloride', ""2'-Deoxyadenosine-5'-phosphoric acid"", 'NSC 77680', 'NSC 82625', 'VFR8I97ORM', '((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', '[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate', 'CHEBI:17713', 'MFCD00005753', ""5'-Adenylic acid, 2'-deoxy- (9CI)"", '{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid', 'deoxyadenosine-phosphate', '2_-Deoxyadenosine 5_-Monophosphate', '54509-79-4', ""2'-Deoxy-5'-AMP"", 'C10H14N5O6P', 'UNII-VFR8I97ORM', ""5'-dAMP"", 'Deoxyadenylate', 'NSC-77680', 'NSC-82625', ""2'-Deoxyadenosine 5'Monophosphate"", ""2'-Deoxyadenylate"", 'D5M', 'PdA', 'EINECS 211-503-1', ""Deoxy-5'-adenylate"", 'Desoxyadenosinmonophosphat', ""2'-Deoxy-5'-adenylate"", 'bmse000250', ""2'-Deoxyadenosine-5'-Monophosphate, free acid"", 'SCHEMBL48174', ""Adenosine, 2'-deoxy-, 5'-(dihydrogen phosphate)"", 'MLS000069642', 'GTPL5120', ""2'-deoxyadenosine-5'-phosphate"", 'CHEMBL1206239', 'DTXSID901034859', 'HMS2232E10', ""2'-deoxy-Adenosine 5'-phosphorate"", 'HG1052', 's3248', 'AKOS015896800', ""2'-deoxy-Adenosine 5'-phosphoric acid"", 'CS-W016725', 'HY-W016009', '[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', '[(3S,2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosp hate', 'NCGC00247026-01', 'AS-59095', 'BP-58811', 'SMR000058246', 'DB-006103', 'NS00015110', ""2'-Deoxyadenosine-5'-monophosphate free acid"", 'C00360', ""2'-DEOXYADENOSINE-5-MONOPHOSPHATE FREE ACID"", 'Q1874427', 'W-203418', '207127-57-9 (.H2O)', ""Adenosine, 2'-deoxy-, 5'-(dihydrogen phosphate) (8CI)"", ""2'-Deoxyadenosine 5'-monophosphate, Sigma Grade, 98-100%"", ""Adenosine, 2'-deoxy-, 5'-(dihydrogen phosphate) (6CI,8CI)"", '2 inverted exclamation marka-Deoxyadenosine 5 inverted exclamation marka-monophosphate', '9H-purin-6-amine, 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-', '2 inverted exclamation marka-Deoxyadenosine -5 inverted exclamation marka-monophosphate free acid', '118764-06-0', '653-63-4', ""2'-Deoxyadenosine-5'-monophosphate"", '653-63-4']"	331.06817	-1.6428300000000002	both	mcebio	pluskal_mce_1D3_I8_id
SWUIQEBPZIHZQS-UHFFFAOYSA-N	SWUIQEBPZIHZQS	Cc1cc2c(cc1)OCC(=O)CO2	Cc1cc2c(cc1)OCC(=O)CO2	28940-11-6	['28940-11-6', 'Watermelon ketone', 'calone', '7-Methyl-2H-benzo[b][1,4]dioxepin-3(4H)-one', 'methyl benzodioxepinone', '2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-', '7-Methyl-1,5-benzodioxepan-3-one', '7-methyl-1,5-benzodioxepin-3-one', '7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one', '7-Methyl-2H-1,5-benzodioxepin-3(4H)-one', '7-Methyl-2H-benzo-1,5-dioxepin-3(4H)-one', 'DTXSID0047165', 'MFCD07371373', '0NQ136C313', 'Calone 1951', '7-methyl-3,4-dihydro-2H-1,5-benzdioxepine-3-one', 'EINECS 249-320-4', 'UNII-0NQ136C313', '?Watermelon Ketone', 'SCHEMBL235690', 'SCHEMBL7548849', 'CHEMBL3187905', 'DTXCID8027165', 'Tox21_302683', 'METHYL BENZODIOXEPINONE [INCI]', 'AKOS006281873', 'CS-W017338', 'HY-W016622', 'NCGC00256771-01', 'AC-24401', 'AS-33333', 'SY037154', 'CAS-28940-11-6', 'A6348', 'AM20040104', 'M2045', 'NS00012850', '7-methyl-2h -benzo-1,5-dioxepin-3(4h)-one', 'Q2934355', 'W-107019', '7-Methyl-2H-1,5-benzodioxepin-3(4H)-one, analytical standard', '7-Methyl-3,4-dihydro-2H-1,5-benzdioxepine-3-one, AldrichCPR', 'ACT05554', 'FT-0600789', '7-methyl-3,4-dihydro-2h-1,5-benzodioxepine-3-one', '7,7-Methyl-3,4-dihydro-2H-1,5-benzdioxepine-3-one', '28940-11-6', 'Watermelon ketone', '28940-11-6']	178.062994	0.35579	missing	mcebio	pluskal_mce_1D3_I8_id
ACWBBAGYTKWBCD-ZETCQYMHSA-N	ACWBBAGYTKWBCD	NC(Cc1cc(Cl)c(O)cc1)C(=O)O	N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O	3-Chloro-L-tyrosine	['3-Chloro-L-tyrosine', '3-Chlorotyrosine', '7423-93-0', '3-Cl-Tyr-OH', '(S)-2-Amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid', '(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid', 'SY44C9MINA', '3-chloro-4-hydroxy-L-phenylalanine', 'MFCD00045865', '(2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate', 'Tyrosine, 3-chloro-', 'CLY', '3-Chloro-DL-tyrosine', 'L-Tyrosine, 2-chloro-', 'L-Tyrosine, 3-chloro-', 'UNII-SY44C9MINA', 'Tyrosine, 3-chloro-, L-', 'm-chlorotyrosine', 'meta-chlorotyrosine', 'EINECS 231-050-3', 'H-Tyr(3-Cl)-OH', 'SCHEMBL28512', '3-Chloro-L-tyrosine, 97%', '3-chloro-4-hydroxyphenylalanine', 'CHEMBL3808682', 'CHEBI:53678', 'DTXSID801315678', '3-chloro-4-hydroxy-1-phenylalanine', 's6106', 'AKOS010366957', 'AM83547', 'CS-W021911', 'HY-W041171', 'AC-14498', 'DS-15329', 'PD099448', 'DB-038178', 'J278.826H', 'NS00047775', 'M03243', 'Q27124161', 'S-7423-93-0', 'chlorotyrosine', '3-Chloro-L-tyrosine', '3-Chloro-L-tyrosine', '7423-93-0']	215.034921	0.4828799999999998	both	mcebio	pluskal_mce_1D3_I8_id
QEMSVZNTSXPFJA-HNAYVOBHSA-N	QEMSVZNTSXPFJA	CC(C(O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1	C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1	Traxoprodil	['Traxoprodil', '134234-12-1', '1-((1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol', 'CP-101,606', 'Traxoprodil [INN]', 'CP 101606', 'CP-101606', 'Traxoprodil mesylate', '1-[(1s,2s)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol', 'UTC046R5HM', '(1S,2S)-1-(4-HYDROXYPHENYL)-2-(4-HYDROXY-4-PHENYLPIPERIDINO)-1-PROPANOL', 'CHEMBL17350', '188591-67-5 (mesylate)', '134234-12-1 (free base)', 'MFCD00926469', 'CP101606', '(1S,2S)-1-(4-Hydroxy-phenyl)-2-(4-hydroxy-4-phenylpiperidino)-1-propanol', '1-[(1s,2s)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-4-phenylpiperidin-4-ol', 'traxoprodil(cp-101,606)', 'CP 98113', 'UNII-UTC046R5HM', 'nective', 'CP 101,606', 'SCHEMBL4248', '1-Piperidineethanol, 4-hydroxy-alpha-(4-hydroxyphenyl)-beta-methyl-4-phenyl-, (S-(R*,R*))-', 'TRAXOPRODIL [WHO-DD]', 'MLS006010672', 'GTPL4163', 'DTXSID90158605', 'QEMSVZNTSXPFJA-HNAYVOBHSA-N', 'BCP13195', 'BDBM50032651', 'AKOS015959795', 'BCP9000547', 'CS-W018847', 'HY-W018061', '1-Piperidineethanol, 4-hydroxy-alpha-(4-hydroxyphenyl)-beta-methyl-4-phenyl-, (alphaS,betaS)-', 'NCGC00386543-02', 'SMR004701654', 'NS00116160', '(+)-CP 101606', '8Y-7002', 'CP-101,606, >=98% (HPLC)', 'J-006502', 'Q7836470', 'BRD-K38158531-001-01-3', '(1 S,2S)-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-1-propanol', '(1S,2S)-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-1-propanol', '1-[(1S,2S)-2-Hydroxy-2-(4-hydroxy-phenyl)-1-methyl-ethyl]-4-phenyl-piperidin-4-ol', '1-[(S)-2-(S)-Hydroxy-2-(4-hydroxy-phenyl)-1-methyl-ethyl]-4-phenyl-piperidin-4-ol', 'CP-101606;CP101606;CP 101606;CP101,606;CP-101,606;CP 101,606', '(.ALPHA.S,.BETA.S)-4-HYDROXY-.ALPHA.-(P-HYDROXYPHENYL)-.BETA.-METHYL-4-PHENYL-1-PIPERIDINEETHANOL', '1-PIPERIDINEETHANOL, 4-HYDROXY-.ALPHA.-(4-HYDROXYPHENYL)-.BETA.-METHYL-4-PHENYL-, (S-(R*,R*))-', 'Traxoprodil; (1S,2S)-1-(4-hydroxy-phenyl)-2-(4-hydroxy-4-phenylpiperidino)-1-propanol; CP-101606', 'CP101606CP101606', 'BB 0261961', 'Traxoprodil', 'Traxoprodil', '134234-12-1']	327.183444	2.22587	positive	mcebio	pluskal_mce_1D3_I8_id
RDIKFPRVLJLMER-BQBZGAKWSA-N	RDIKFPRVLJLMER	CC(C)CC(NC(=O)C(C)N)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O	l-alanyl-l-leucine	['l-alanyl-l-leucine', 'Ala-Leu', '3303-34-2', 'H-Ala-Leu-OH', 'N-L-Alanyl-L-leucine', 'alanylleucine', 'alanyl-leucine', '(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid', 'alanyl-DL-leucine', 'H-DL-Ala-Leu-OH', '1638-60-4', '(S)-2-((S)-2-Aminopropanamido)-4-methylpentanoic acid', '(2S)-2-[(2S)-2-AMINOPROPANAMIDO]-4-METHYLPENTANOIC ACID', 'CHEBI:74389', 'L-Leucine, L-alanyl-', 'AL dipeptide', 'A-L Dipeptide', 'EINECS 221-977-1', 'L-Ala-L-Leu', 'Alanine Leucine dipeptide', 'Alanine-Leucine dipeptide', 'CHEMBL294193', 'SCHEMBL1171453', 'CHEBI:73770', 'DTXSID901316186', 'MFCD00065106', 'NSC 89609', 'AKOS010420653', 'CS-W020828', 'HY-W040088', 'CS-17394', 'TS-03595', 'NS00048284', 'Q27144098', '(S,S)2-(2-amino-propionylamino)-4-methyl-pentanoic acid', 'L-Ala-L-Leu-OH', 'l-alanyl-l-leucine', 'L-Alanyl-L-leucine', '3303-34-2']	202.131742	-0.0508999999999997	both	mcebio	pluskal_mce_1D3_I8_id
WQXWIKCZNIGMAP-UHFFFAOYSA-N	WQXWIKCZNIGMAP	CC(=O)c1cc(O)cc(O)c1	CC(=O)c1cc(O)cc(O)c1	3',5'-Dihydroxyacetophenone	"[""3',5'-Dihydroxyacetophenone"", '51863-60-6', '1-(3,5-Dihydroxyphenyl)ethanone', '3,5-Dihydroxyacetophenone', '1-(3,5-Dihydroxyphenyl)ethan-1-one', '5-Acetylresorcinol', ""3'5'-dihydroxyacetophenone"", 'Ethanone, 1-(3,5-dihydroxyphenyl)-', 'MFCD00002290', 'KP7R433NNR', 'CHEMBL507042', '1-(3,5-Dihydroxyphenyl)-ethanone', 'UNII-KP7R433NNR', 'EINECS 257-480-1', ""3',5'-Dihydroxyphenyl Methyl Ketone"", '3, 5-dihydroxyacetophenone', '3,5-dihydroxy-acetophenone', 'SCHEMBL96189', '3`,5`-Dihydroxyacetophenone', 'DTXSID80199825', 'CHEBI:173645', 'AMY21884', '1-(3,5-dihydroxy-phenyl)-ethanone', '1-(3,5-Dihydroxyphenyl)ethanone #', ""3',5'-Dihydroxyacetophenone, 97%"", 'BDBM50255980', 'STL373486', 'AKOS007930544', 'AB00220', 'AC-1972', 'FS-1636', 'HY-W034065', '1-(3,5-Dihydroxyphenyl)ethanone, 9CI', ""ACETOPHENONE, 3',5'-DIHYDROXY-"", 'PD158362', 'SY015793', 'CS-0082526', 'D1981', 'NS00032361', '6,6-BIS(CHLOROMETHYL)-2,2-BIPYRIDINE', 'D-3420', 'EN300-116587', 'F10916', 'Q27282366', 'F0001-1351', 'Z1696862457', '3 inverted exclamation mark ,5 inverted exclamation mark -Dihydroxyacetophenone', 'InChI=1/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H', '3,5-dihydroxy acetophenone', ""3'-5'-dihydroxyacetophenone"", ""3',5'-dihydroxy acetophenone"", ""3'',5''-Dihydroxyacetophenone"", 'FT-0614618', ""3',5'-Dihydroxyacetophenone"", '3,5-Dihydroxyacetophenone', '51863-60-6']"	152.047344	0.32087	negative	mcebio	pluskal_mce_1D3_I8_id
LJUQGASMPRMWIW-UHFFFAOYSA-N	LJUQGASMPRMWIW	Cc1cc2c(cc1C)[nH]cn2	Cc1cc2c(cc1C)[nH]cn2	5,6-Dimethylbenzimidazole	['5,6-Dimethylbenzimidazole', '582-60-5', '5,6-Dimethyl-1H-benzimidazole', 'Dimedazol', '5,6-dimethyl-1H-benzo[d]imidazole', 'Dimedazole', 'Dimesol', 'Dimezol', '1H-Benzimidazole, 5,6-dimethyl-', 'dimethylbenzimidazole', '5.6-Dimethylbenzimidazole', 'Benzimidazole, 5,6-dimethyl-', 'NSC 68316', '5,6-dimethyl-1H-benzoimidazole', '5,6-dimethyl-1H-1,3-benzodiazole', 'MFCD00005603', 'CHEMBL351132', 'CHEBI:15890', '553XI1DS20', 'NSC-68316', 'EINECS 209-488-1', '5,6-Dimethyl Benzimidazole', 'BRN 0116595', 'DimezolDimedazol', 'UNII-553XI1DS20', 'Dimezol base', 'AI3-52806', 'Dimezol (VAN)', 'Benzimidazole,6-dimethyl-', '5,6-dimethylbenzoimidazole', 'bmse000881', '5-23-06-00454 (Beilstein Handbook Reference)', 'SCHEMBL312977', '1H-Benzimidazole,6-dimethyl-', 'SCHEMBL3893948', 'DTXSID70870631', 'HMS1659L03', 'NSC68316', '5,6-Dimethylbenzimidazole, >=99%', 'BDBM50208872', 's3097', 'STK001228', 'AKOS000121551', 'AC-8359', 'CS-W018227', 'DB02591', 'HY-W017511', '5,6-DIMETHYLBENZIMIDAZOLE [MI]', 'AS-10901', 'AM20040774', 'D1345', 'NS00015324', 'EN300-16463', 'C03114', 'F17509', 'AB00375938-02', 'A831807', '5,6-Dimethylbenzimidazole, purum, >=99.0% (NT)', 'Q-100667', 'Q15269676', 'Z55928828', 'F3145-1021', 'B97E9041-BA87-4952-8BE7-E80B4E480262', 'InChI=1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11', '5,6-dimethylbenzo[d]imidazole', 'ALBB-021295', '5,6-dimethyl-1H-1,3-benzimidazole', 'BB 0241929', 'FT-0619833', '5,6-Dimethylbenzimidazole', '5,6-Dimethyl-1H-benzo[d]imidazole', '582-60-5']	146.084398	1.6419	positive	mcebio	pluskal_mce_1D3_I9_id
SEEPANYCNGTZFQ-UHFFFAOYSA-N	SEEPANYCNGTZFQ	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	sulfadiazine	['sulfadiazine', '68-35-9', 'Sulphadiazine', 'Sulfapyrimidine', 'Sulfadiazin', 'Sulfazine', 'Adiazine', 'Sulfadiazene', 'Adiazin', 'Debenal', 'Pyrimal', 'Liquadiazine', 'Sulfapyrimidin', 'Coco-Diazine', '2-Sulfanilamidopyrimidine', 'Cremodiazine', 'Cremotres', 'Deltazina', 'Diazolone', 'Eskadiazine', 'Microsulfon', 'Palatrize', 'Piridisir', 'Quadramoid', 'Sanodiazine', 'Spofadrizine', 'Sterazine', 'Sulfatryl', 'Sulfonsol', 'Theradiazine', 'Trifonamide', 'Neazine', 'Pirimal', 'Quadetts', 'Truozine', 'Trisem', 'Honey diazine', 'Sulfanilamidopyrimidine', 'Lipo-Diazine', 'Lipo-Levazine', 'Tri-Sulfameth', 'Metha-Meridiazine', 'Sulfadiazina', 'Sulfadiazinum', 'Diazovit', 'Neotrizine', 'Sulfolex', 'Terfonyl', 'Diazin', 'Sulfose', 'Sulphadiazine E', 'Triple Sulfas', 'Di-Azo-Mul', 'Thi-Di-Mer', '2-Sulfanilylaminopyrimidine', 'Sulfapirimidin', '4-amino-N-(pyrimidin-2-yl)benzenesulfonamide', 'Pecta-diazine, suspension', 'Solfadiazina', 'Codiazine', 'Silvadene', 'Benzenesulfonamide, 4-amino-N-2-pyrimidinyl-', '4-amino-N-pyrimidin-2-ylbenzenesulfonamide', '2-Sulfanilamidopyrimidin', 'Pyrimidine, 2-sulfanilamido-', 'RP 2616', 'N(1)-2-pyrimidylsulfanilamide', 'N(1)-2-pyrimidinylsulfanilamide', '2-Sulfapyrimidine', '4-AMINO-N-2-PYRIMIDINYLBENZENESULFONAMIDE', 'N(sup 1)-2-Pyrimidinylsulfanilamide', 'Sulfadiazinum [INN-Latin]', 'Sulfanilamide, N1-2-pyrimidinyl-', 'S.N. 112', 'Sulfadiazina [INN-Spanish]', 'A 306', 'CHEBI:9328', 'Sulfanilamide, N(sup 1)-2-pyrimidinyl-', '4-amino-N-(pyrimidin-2-yl)benzene-1-sulfonamide', 'Sulfanilamide, N1-2(1H)-pyrimidinylidene-', '4-amino-N-pyrimidin-2-yl-benzenesulfonamide', 'A-306', 'EINECS 200-685-8', 'NSC 35600', 'Sildaflo', 'BRN 0235192', 'DTXSID7044130', '4-Amino-N-2-pyrimidinyl-benzenesulfonamide', 'AI3-01047', 'N(sup1)-2-Pyrimidylsulfanilamide', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide', 'UNII-0N7609K889', 'silver sulfadiazine', 'N(sup1)-2-Pyrimidinylsulfanilamide', 'NSC35600', 'MFCD00006065', 'CHEMBL439', 'S. N. 112', '0N7609K889', 'DTXCID5024130', 'Sulfadiazine [USP:INN:BAN:JAN]', '5-25-10-00067 (Beilstein Handbook Reference)', 'SULFOSE COMPONENT SULFADIAZINE', 'NSC-35600', 'TERFONYL COMPONENT SULFADIAZINE', 'LANTRISUL COMPONENT SULFADIAZINE', 'SULFALOID COMPONENT SULFADIAZINE', 'SDZ', 'CAS-68-35-9', 'NEOTRIZINE COMPONENT SULFADIAZINE', 'SULFADIAZINE COMPONENT OF SULFOSE', 'NCGC00016305-01', 'SULFADIAZINE COMPONENT OF TERFONYL', 'TRISULFAPYRIMIDINES (SULFADIAZINE)', 'CocoDiazine', 'SULFADIAZINE COMPONENT OF LANTRISUL', 'SULFADIAZINE COMPONENT OF SULFALOID', 'Solfadiazina [DCIT]', 'SULFADIAZINE COMPONENT OF NEOTRIZINE', 'Sulfadiazine 100 microg/mL in Acetonitrile', 'TRIPLE SULFOID COMPONENT SULFADIAZINE', 'NSC117870', 'Sulfapyrimidin [German]', 'SULFADIAZINE COMPONENT OF TRIPLE SULFOID', 'Sulfadiazinum (INN-Latin)', 'RP-2616', 'Sulfadiazina (INN-Spanish)', 'SULFADIAZINE (MART.)', 'SULFADIAZINE [MART.]', 'SULFADIAZINE (USP-RS)', 'SULFADIAZINE [USP-RS]', 'SULFADIAZINE (EP MONOGRAPH)', 'SULFADIAZINE (USP IMPURITY)', 'Sulfadiazine (USP:INN:BAN:JAN)', 'SULFADIAZINE [EP MONOGRAPH]', 'SULFADIAZINE [USP IMPURITY]', 'SULFADIAZINE (USP MONOGRAPH)', 'SULFADIAZINE [USP MONOGRAPH]', '2-Sulfanilamidopyrimidin [German]', 'A-306 (VAN)', 'SMR000059113', 'Sulfadiazine (TN)', 'N-(2-Pyrimidinyl)sulfanilamide', 'SULFADIMIDINE IMPURITY B (EP IMPURITY)', 'SULFADIMIDINE IMPURITY B [EP IMPURITY]', 'rBPI21 & Sulfa', 'N1-(Pyrimidin-2-yl)sulfanilamide', 'SR-01000002973', 'SSD', '2-Sulfanilamido-pyrimidine', 'diazine', 'ulfadiazine', 'CRL-8131 & Sulfadiazine', 'N1-2-Pyrimidinylsulfanilamide', 'Sulfadiazine (JAN/USP/INN)', 'Sulfadiazine Base', 'Sulfadiazine,(S)', 'Trisulfapyrimidine, oral suspension', 'Prestwick_428', 'Spectrum_000986', 'Sulfadiazina Reig Jofre', 'Sulfacombin (Salt/Mix)', 'Prestwick0_000023', 'Prestwick1_000023', 'Prestwick2_000023', 'Prestwick3_000023', 'Spectrum2_001319', 'Spectrum3_001362', 'Spectrum4_000342', 'Spectrum5_000992', 'SULFADIAZINE [MI]', '[(4-aminophenyl)sulfonyl]pyrimidin-2-ylamine', 'SULFADIAZINE [INN]', 'SULFADIAZINE [JAN]', 'Epitope ID:140083', 'N1-2-Pyrimidylsulfanilamide', 'Sulfadiazine, >=99.0%', 'SULFADIAZINE [VANDF]', 'Oprea1_081078', 'SCHEMBL24176', 'BSPBio_000085', 'BSPBio_002884', 'KBioGR_000743', 'KBioSS_001466', 'MLS000069423', 'MLS006011457', '720 - Sulfonamides in fish', 'DivK1c_000543', 'SPECTRUM1500546', 'SULFADIAZINE [WHO-DD]', 'SPBio_001417', 'SPBio_002006', 'BPBio1_000095', 'WLN: T6N CNJ BMSWR DZ', 'GTPL12635', 'HMS501L05', 'KBio1_000543', 'KBio2_001466', 'KBio2_004034', 'KBio2_006602', 'KBio3_002104', 'SULFADIAZINE [GREEN BOOK]', 'NINDS_000543', 'GLXC-25873', 'HMS1568E07', 'HMS1921A13', 'HMS2090P09', 'HMS2092I15', 'HMS2095E07', 'HMS2235D19', 'HMS3371L19', 'HMS3655I10', 'HMS3712E07', 'Pharmakon1600-01500546', 'SULFADIAZINE [ORANGE BOOK]', 'AMY33423', 'BCP12140', 'HY-B0273', 'Tox21_110360', 'BDBM50166571', 'CCG-39257', 'NSC757324', 'Recombinant bactericidal/permeability-increasing protein & Sulfadiazine', 's1770', '2-(p-Aminobenzenesulfonamido)pyrimidin', 'AKOS000119073', 'DB00359', 'KS-1144', 'NSC-757324', '2-(4-Aminobenzenesulfonamido)pyrimidine', '4-amino-N-2-pyrimidylbenzenesulfonamide', 'IDI1_000543', 'NCGC00016305-02', 'NCGC00016305-03', 'NCGC00016305-04', 'NCGC00016305-05', 'NCGC00016305-06', 'NCGC00016305-09', 'NCGC00016305-10', 'NCGC00016305-11', 'NCGC00023291-03', 'NCGC00023291-04', 'SULFADIAZINE (TRISULFAPYRIMIDINES)', '2-(4-Aminobenzenesulfonylamino)pyrimidine', 'AC-26817', '4-amino-N-2-pyrimidinyl benzenesulfonamide', 'SBI-0051520.P003', '4-[[(Pyrimidin-2-yl)amino]sulfonyl]aniline', 'AB00052095', 'NS00000198', 'S0579', 'Sulfadiazine 1000 microg/mL in Acetonitrile', 'Sulfadiazine for identification of impurity F', 'SW196657-3', '4-amino-N-(2-pyrimidinyl) benzenesulfonamide', 'EN300-19076', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide #', 'C07658', 'D00587', 'D92267', 'Trisulfapyrimidine, oral suspension (Salt/Mix)', 'AB00052095-13', 'AB00052095-14', 'AB00052095_15', 'AB00052095_16', 'Benzenesulfonamide, 4-amino-N-(2-pyrimidinyl)-', 'Sulfadiazine, VETRANAL(TM), analytical standard', 'A836115', 'Q-201759', 'Q2555060', 'SR-01000002973-2', 'SR-01000002973-3', 'BRD-K32273377-001-05-4', 'BRD-K32273377-001-09-6', '4-AMINO-N-(2-PYRIMIDINYL)-1-BENZENESULFONAMIDE', 'F1657-1720', 'Sulfadiazine, certified reference material, TraceCERT(R)', 'TRISULFAPYRIMIDINES (SULFADIAZINE) [ORANGE BOOK]', 'Z104472626', 'Sulfadiazine, European Pharmacopoeia (EP) Reference Standard', 'Sulfadiazine, United States Pharmacopeia (USP) Reference Standard', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide, N1-(Pyrimidin-2-yl)sulfanilamide', 'Sulfadiazine, Pharmaceutical Secondary Standard; Certified Reference Material', '141582-64-1', 'Sulfadiazine for identification of impurity F, European Pharmacopoeia (EP) Reference Standard', 'BBL013169', 'STK317797', 'Benzenesulfonamide,4-amino-N-2-pyrimidinyl-', 'FT-0674739', 'FT-0674740', 'FT-0674741', '547-32-0', 'Sulfadiazine (sodium)', 'SULFADIAZINE SODIUM', 'Sodium sulfadiazine', 'Sulfadiazin-natrium', 'Sulfadiazine sodium salt', 'Soludiazine', 'Suthogen', 'Sodium sulfapyrimidine', 'Soluble sulfadiazine', 'Monosodium 2-sulfanilamidopyrimidine', '2-Sulfanilamidopyrimidine sodium salt', 'N(sup 1)-2-Pyrimidinylsulfanilamide monosodium salt', '84CS1P306F', 'sodium;(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide', 'NSC-117870', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide sodium salt', 'Sodium, (N(sup 1)-2-pyrimidinylsulfanilamido)-', 'Solfadiazina sodica', 'Sulfadiazina sodica', 'Sulfadiazine sodique', 'Sulfadiazinum natricum', 'Solfadiazina sodica [DCIT]', 'SPS Agar Supplement', 'Sulfadiazina sodica [INN-Spanish]', 'Sulfadiazine sodique [INN-French]', 'N1-2-Pyrimidinylsulfanilamide monosodium salt', 'Sulfadiazinum natricum [INN-Latin]', 'EINECS 208-919-0', 'NSC 117870', 'UNII-84CS1P306F', 'Sulfadiazine sodium [USP:INN]', '4-amino-N-(pyrimidin-2-yl)benzenesulfonamide, sodium salt', 'Sulfanilamide, N(sup 1)-2-pyrimidinyl-, monosodium salt', 'Sulfanilamide, N(sup 1)-2-pyrimidinyl-, N(sup 1)-sodium deriv', 'Sulfadiazine sodium (TN)', 'Sulfadiazine sodium (USP)', 'Sulfadiazine Sodium(SD-Na)', 'Sulfanilamide, N1-2-pyrimidinyl-, monosodium salt', 'CHEMBL1200351', 'HY-B0273A', 'DTXSID20203152', 'SULFADIAZINE SODIUM [INN]', 'BCP12144', 'SULFADIAZINE SODIUM [MART.]', 'MFCD00067333', 's4634', 'SULFADIAZINE SODIUM [WHO-DD]', 'AKOS024430976', 'AKOS025310751', 'CCG-267179', 'SULFADIAZINE SODIUM [GREEN BOOK]', 'SULFADIAZINE SODIUM [ORANGE BOOK]', 'AS-11709', 'SULFADIAZINE SODIUM [USP MONOGRAPH]', 'CS-0014298', 'D05949', 'A830351', 'sodium;4-amino-N-pyrimidin-2-ylbenzenesulfonamide', '4-Amino-N-(2-pyrimidinyl)-N-sodiobenzenesulfonamide', 'Q-201760', 'Q27269521', 'Sulfadiazine sodium salt, analytical standard, >=98%', '4-Amino-N-2-pyrimidinylbenzenesulfonamide sodium salt (1:1)', 'sulfadiazine', 'Sulfadiazine (sodium)', '547-32-0']	250.052447	-0.0096300000000004	positive	mcebio	pluskal_mce_1D3_I9_id
SSIZLKDLDKIHEV-UHFFFAOYSA-N	SSIZLKDLDKIHEV	Oc1c(Br)cccc1Br	Oc1c(Br)cccc1Br	2,6-DIBROMOPHENOL	['2,6-DIBROMOPHENOL', '608-33-3', 'Phenol, 2,6-dibromo-', '2,6-Dibromo-phenol', 'MFCD00002152', '2,6-Bis(Bromanyl)phenol', '27MIP05EAV', 'CHEMBL111507', 'CHEBI:19391', 'NSC-6214', '2,6-dibromo-pheno', 'UNII-27MIP05EAV', 'HSDB 7652', 'NSC 6214', 'EINECS 210-161-0', '2,6-dibromo phenol', '94N', '2,6-Dibromophenol, 99%', 'SCHEMBL416446', 'DTXSID0060561', 'NSC6214', '2,6-DIBROMOPHENOL [HSDB]', 'HY-Y1667', 'BDBM50150789', 'AKOS009152462', '2,6-Dibromophenol, analytical standard', 'CS-W009153', 'AC-23653', 'AS-14432', 'PD158453', 'SY014521', 'DB-005881', 'AM20060859', 'D3384', 'NS00034466', 'EN300-29657', 'A19919', 'AJ-087/41885654', 'Q209273', 'W-105226', 'Phenol, 2,6-dibromo-; 2,6-Dibromophenol; NSC 6214', 'Z285522740', 'InChI=1/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9', '59779-25-8', 'ACT11780', 'FT-0610560', '2,6-DIBROMOPHENOL', '2,6-Dibromophenol', '608-33-3']	249.862889	2.45479	missing	mcebio	pluskal_mce_1D3_I9_id
UQXNEWQGGVUVQA-UHFFFAOYSA-N	UQXNEWQGGVUVQA	NCCCCCCCC(=O)O	NCCCCCCCC(=O)O	8-Aminooctanoic acid	['8-Aminooctanoic acid', '1002-57-9', '8-Aminocaprylic acid', 'Octanoic acid, 8-amino-', 'omega-Aminocaprylic acid', '8-Amino caprylic acid', '8-Amino-octanoic acid', 'MFCD00008245', '.omega.-Aminocaprylic acid', '8-amino capylic acid', 'X8H8HFT75V', 'CHEMBL196105', 'NSC-59019', 'H-AOC(8)-OH', 'omega-AC', '8-Aminooctanoicacid', '8AC', 'EINECS 213-687-9', 'NSC 59019', '8-Aminooctanoic acid #', 'UNII-X8H8HFT75V', 'SCHEMBL35564', '8-Aminooctanoic acid, 99%', 'DTXSID00143007', 'CHEBI:143265', 'NSC59019', 'BDBM50485559', 'LMFA01100059', 'AKOS015855191', 'CS-W019464', 'GS-6649', 'HY-W018678', 'BP-13455', 'BP-30141', 'PD123956', 'SY043332', 'SY350681', 'NS00022957', 'S6082', 'EN300-96214', 'A800080', 'J-000075', '4E709DFA-3A0E-43BB-ABAC-B157B44A07F9', 'Q27456865', 'NH2-(CH2)7-COOH', 'FT-0602038', '8-Aminooctanoic acid', '8-Aminooctanoic acid', '1002-57-9']	159.125929	1.3703000000000003	positive	mcebio	pluskal_mce_1D3_I9_id
IWYDHOAUDWTVEP-SSDOTTSWSA-N	IWYDHOAUDWTVEP	O=C(O)C(O)c1ccccc1	O=C(O)[C@H](O)c1ccccc1	611-71-2	['611-71-2', '(R)-(-)-Mandelic acid', '(r)-mandelic acid', '(R)-2-Hydroxy-2-phenylacetic acid', 'D-Mandelic acid', 'D-(-)-MANDELIC ACID', '(-)-Mandelic acid', 'D(-)-Mandelic acid', 'Mandelic acid, (R)-', '(2R)-2-hydroxy-2-phenylacetic acid', 'D-2-Phenylglycolic acid', '(-)-(R)-Mandelic acid', '(R)-alpha-Hydroxyphenylacetic acid', 'R-(-)-Mandelic acid', 'Mandelic acid, D-', '(-)-alpha-Hydroxyphenylacetic acid', '(R)-alpha-Hydroxybenzeneacetic acid', '(R)-Mandelsaeure', '(R)-A-Hydroxyphenylacetic acid', 'MFCD00064251', 'PPL7YW1M9W', 'CHEMBL292411', 'DTXSID4046523', 'CHEBI:17656', '(2R)-hydroxy(phenyl)acetic acid', 'Hydroxy-Phenyl-Acetic Acid Anion', '(2R)-hydroxy(phenyl)ethanoic acid', 'mandelic_acid', '(R)-2-Hydroxy-2-phenylacetate', 'D(-)-mandelate', 'mandelic-acid', 'RMN', '(2R)-Hydroxyphenylacetic Acid ((R)-Mandelic Acid)', 'DTXCID2026523', 'R(-)-Mandelic Acid', 'R-(-) Mandelic acid', '(R)-(-)-Amygdalic Acid', 'CAS-611-71-2', '(R)-Hydroxy(phenyl)acetic acid', 'Benzeneacetic acid, .alpha.-hydroxy-, (.alpha.R)-', 'UNII-PPL7YW1M9W', '(L)-(+)-Mandelic acid', '(-)-D-MANDELIC ACID', '1mcz', '1mdl', 'L-2-Hydroxy-2-phenylacetic acid', '(-)-mandelate', 'NCGC00166022-01', 'd - mandelic acid', 'EINECS 210-276-6', 'D-2-Phenylglycolate', 'Sertraline impurity E', 'D-mandelic acid(R-(-)-mandelic acid)', '(-)-(R)-Mandelate', '(r)(-)-mandelic acid', 'Benzeneacetic acid, alpha-hydroxy-, (-)-', 'Maybridge1_004148', '(r)-(-) mandelic acid', '(R)-(+)-mandelic acid', '(R)-a-Hydroxyphenylacetate', '(R)-Hydroxyphenylaceticacid', 'Benzeneacetic acid, alpha-hydroxy-, (alphaR)-', '(-)-a-Hydroxyphenylacetate', '(R)-a-Hydroxybenzeneacetate', 'Hydroxy-phenyl-acetate anion', '(R)-(-)- mandelic acid', '(r)-(-)-d-mandelic acid', 'Oprea1_502663', 'cid_11914', 'SCHEMBL165161', '(-)-alpha-Hydroxyphenylacetate', '(R)-alpha-Hydroxyphenylacetate', '(-)-a-Hydroxyphenylacetic acid', '(R)-alpha-Hydroxybenzeneacetate', '(R)-a-Hydroxybenzeneacetic acid', 'BDBM16421', 'HMS553E14', 'D,L-mandelic acid redetermination', 'HMS3650C13', '(R)-(-)-Mandelic acid, 98%', 'HY-Y0585', 'STR08136', 'Tox21_112292', 's9003', '(2R)-HYDROXYPHENYLACETIC ACID', 'AKOS005256699', 'Tox21_112292_1', '(2R)-2-hydroxy-2-phenyl-acetic acid', 'AC-2490', 'CCG-266220', 'CS-W020074', 'DB02280', '(-)-(R)alpha-hydroxybenzeneacetic acid', '(-)-(R) alpha-hydroxybenzeneacetic acid', 'NCGC00166022-02', '(2R)-2-oxidanyl-2-phenyl-ethanoic acid', 'Benzeneacetic acid, alpha-hydroxy-, (R)-', 'AM20050151', 'M0662', 'NS00098847', '(R)-.ALPHA.-HYDROXYBENZENEACETIC ACID', 'C01983', 'D70151', 'EN300-100159', 'MLS-0090888.0001', 'D-(-)-Mandelic acid, purum, >=98.0% (T)', 'D-(-)-Mandelic acid, puriss., >=99.0% (T)', 'SR-01000946767', '(R)-(-)-Mandelic acid, ReagentPlus(R), >=99%', 'SR-01000946767-1', 'W-105188', 'Q63390533', '(R)-(-)-Mandelic acid, Vetec(TM) reagent grade, 98%', 'F1905-7046', 'SERTRALINE HYDROCHLORIDE IMPURITY E [EP IMPURITY]', 'Z1255390767', '08C65DF7-6DDF-44B3-9490-02A43D9D33C1', '(R)-(-)-Mandelic acid, ChiPros(R), produced by BASF, 99%', 'Sertraline impurity E, European Pharmacopoeia (EP) Reference Standard', '(2R)-2-hydroxy-2-phenylacetate', 'D-(?)-Mandelic acid', 'R-(?)-Mandelic Acid', 'ACT03138', '611-71-2', 'D-(-)-Mandelic acid', '611-71-2']	152.047344	0.74989	negative	mcebio	pluskal_mce_1D3_I9_id
ZQTVCQIJTREKSP-UHFFFAOYSA-N	ZQTVCQIJTREKSP	CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C	CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C	Propionylpromazine	"['Propionylpromazine', 'Propiopromazine', 'Propionpromazine', 'Propionylpromazone', 'Combilen', '2-Propionylpromazine', '3568-24-9', 'Bayer 188', 'BAY 188', '1497CB', 'Y1BCT334I7', '1-(10-(3-(Dimethylamino)propyl)phenothiazin-2-yl)-1-propanone', '1-Propanone, 1-(10-(3-(dimethylamino)propyl)-10H-phenothiazin-2-yl)-', '1-[10-[3-(DIMETHYLAMINO)PROPYL]-10H-PHENOTHIAZIN-2-YL]PROPAN-1-ONE', '1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one', '1-Propanone, 1-(10-(3-(dimethylamino)propyl)phenothiazin-2-yl)-', '1-Propanone, 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-', '1-(10-(3-(Dimethylamino)propyl)-10H-phenothiazin-2-yl)propan-1-one', '1-Propanone, 1-[10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl]-', '1-[10-(3-dimethylaminopropyl)phenothiazin-2-yl]propan-1-one hydrochloride', 'NCGC00015838-03', 'EINECS 222-662-1', 'UNII-Y1BCT334I7', ""3-Propionyl-10-(3'-dimethylaminopropyl)phenothiazin"", 'PROPIONYLPROMAZIME', 'Lopac-P-7780', 'Lopac0_000992', 'Oprea1_305223', 'CHEMBL41169', 'PROPIONYLPROMAZINE [MI]', 'SCHEMBL1150446', 'DTXSID3046950', 'PROPIONYLPROMAZINE [MART.]', 'BDBM50408509', 'CCG-205072', 'DB11540', 'SDCCGSBI-0050965.P002', 'NCGC00015838-01', 'NCGC00015838-02', 'NCGC00015838-04', 'NCGC00015838-08', 'NCGC00162309-01', 'NCGC00162309-02', 'NS00004016', '10-(3-Dimethylaminopropyl)-2-propionylphenothiazine', '2-Propionyl-10-(3-Dimethylaminopropyl)phenothiazine', 'Q27294135', '1-(10-[3-(Dimethylamino)propyl]-10H-phenothiazin-2-yl)-1-propanone #', '7681-67-6', 'Propionylpromazine (hydrochloride)', 'Propionylpromazine hydrochloride', 'PROPIOPROMAZINE HYDROCHLORIDE', 'U0BND6SD2I', 'DTXSID4045187', '1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one;hydrochloride', '1-(10-(3-(Dimethylamino)propyl)-10H-phenothiazin-2-yl)-1-propanone', '1-Propanone, 1-(10-(3-(dimethylamino)propyl)-10H-phenothiazin-2-yl)-, monohydrochloride', 'DTXCID2025187', 'MLS000859893', 'CAS-7681-67-6', 'SMR000326755', 'UNII-U0BND6SD2I', 'SR-01000076080', 'MFCD01941563', 'Propionylpromazine HCl', 'PROPIOPROMAZINE HCL', 'Propionylpromazin hydrochloride', 'SCHEMBL1321671', 'CHEMBL1256661', 'NIOSH/OB2080000', 'Tox21_110240', 'Tox21_500992', 'Tox21_110240_1', 'CCG-222296', 'CS-W020886', 'HY-W040146', 'LP00992', '1-(10-(3-(Dimethylamino)propyl)-10H-phenothiazin-2-yl)-1-propanone monohydrochloride', 'NCGC00015838-06', 'NCGC00094289-01', 'NCGC00261677-01', 'MS-26125', 'EU-0100992', 'FT-0674078', 'OB20800000', 'D77921', 'P 7780', 'PROPIOPROMAZINE HYDROCHLORIDE [GREEN BOOK]', 'SR-01000076080-1', 'Q27290522', 'Propionylpromazine hydrochloride, VETRANAL(TM), analytical standard', 'Ketone, 10-(3-(dimethylamino)propyl)phenothiazin-2-yl ethyl, hydrochloride', '1-(10-(3-(Dimethylamino)propyl)-10H-phenothiazin-2-yl)propan-1-one hydrochloride', 'Propiopromazine (hydrochloride)', 'Propionylpromazine', 'Propionylpromazine (hydrochloride)', '7681-67-6']"	340.160934	3.801750000000004	positive	mcebio	pluskal_mce_1D3_I10_id
BMQYVXCPAOLZOK-XINAWCOVSA-N	BMQYVXCPAOLZOK	Nc1nc(=O)c2nc(C(O)C(O)CO)cnc2[nH]1	Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1	2009-64-5	['2009-64-5', 'Neopterin', 'D-(+)-Neopterin', 'D-Neopterin', 'D-erythro-Neopterin', 'L-Neopterin', '6-D-erythro-Neopterin', '2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE', '(D)-(+)-Neopterin', '9PLD60N7SO', '6-(D-erythro-1,2,3-Trihydroxypropyl)pterin', '[S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-one', '(+)-Neopterin', 'Neopterin D-erythro-form', 'UNII-9PLD60N7SO', '2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1H-pteridin-4-one', '4(3H)-Pteridinone, 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-', '(S-(R*,S*))-2-Amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-one', '4(3H)-PTERIDINONE, 2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)-', 'EINECS 217-924-7', '1,2,3-Proanetriol', 'NEOPTERIN [MI]', '(1S,2R)-1-(2-amino-4-hydroxypteridin-6-yl)propane-1,2,3-triol', 'SCHEMBL59519', '[S-(R*,S*)]-2-Amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-on', '[S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridine-4-one', '2-Amino-4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridine', 'DTXSID90862811', '2-Amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-4(3H)-pteridinone', '2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropteridin-4-one', 'AKOS024285557', 'AKOS024458275', 'NEOPTERIN D-ERYTHRO-FORM [MI]', 'CS-W020795', 'DB15050', 'HY-W040055', 'SMP1_000327', 'AS-56644', '(D-erythro-1,2,3-trihydroxypropyl)-pterin', 'C05926', 'Q908292', 'D-(+)-Neopterin, >=97.5% (sum of enantiomers, HPLC)', '2-Amino-6-((1S,2R)-1,2,3-trihydroxypropyl-4(8H)-pteridone', '4(8H)-pteridinone, 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-', '2-AMINO-6-[(1S,2R)-1,2,3-TRIHYDROXYPROPYL]-3H-PTERIDIN-4-ONE', 'D-(+)-Neopterin; D-erythro-Neopterin', '2009-64-5', 'Neopterin', '2009-64-5']	253.081104	-2.28195	both	mcebio	pluskal_mce_1D3_I10_id
JELDFLOBXROBFH-UHFFFAOYSA-N	JELDFLOBXROBFH	c1ccc(Cc2n[nH]nn2)c(COc2ccc(OCc3nc4ccccc4cc3)cc2)c1	c1ccc(Cc2n[nH]nn2)c(COc2ccc(OCc3nc4ccccc4cc3)cc2)c1	RG-12525	['RG-12525', '120128-20-3', 'RG 12525', '2-((4-((2-(1H-Tetrazol-5-ylmethyl)phenyl)methoxy)phenoxy)methyl)quinoline', 'NID 525', 'CHEMBL18518', '1L8MX40L35', '2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline', 'Quinoline, 2-((4-((2-(1H-tetrazol-5-ylmethyl)phenyl)methoxy)phenoxy)methyl)-', '2-((4-((2-((1H-tetrazol-5-yl)methyl)benzyl)oxy)phenoxy)methyl)quinoline', 'BRN 3573814', 'UNII-1L8MX40L35', 'SCHEMBL1223335', 'DTXSID30152687', 'NID-525', 'BDBM50006799', '(5-((2-(4-(2-quinolinylmethoxy)phenoxy)methyl)phenyl)methyl)-1H-tetrazole', 'AKOS040742545', 'CS-6763', 'HY-101676', 'G12825', 'L001358', 'Q27252567', '2-{4-[2-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline', '2-(4-{[2-(1H-1,2,3,4-TETRAZOL-5-YLMETHYL)PHENYL]METHOXY}PHENOXYMETHYL)QUINOLINE', '2-{4-[2-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline (RG 12525)', '2-{4-[2-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline(RG 12525)', 'RG-12525', 'RG-12525', '120128-20-3']	423.169525	2.9246200000000018	both	mcebio	pluskal_mce_1D3_I10_id
ASDLSKCKYGVMAI-UHFFFAOYSA-N	ASDLSKCKYGVMAI	O=C(O)c1cc2c(cc1)C(=O)c1ccccc1C2=O	O=C(O)c1cc2c(cc1)C(=O)c1ccccc1C2=O	Anthraquinone-2-carboxylic acid	['Anthraquinone-2-carboxylic acid', '117-78-2', '9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid', '2-Carboxyanthraquinone', '2-Anthraquinonecarboxylic acid', '9,10-Dioxoanthracene-2-carboxylic acid', '9,10-Anthraquinone 2-carboxylic acid', '9,10-Dihydro-9,10-dioxo-2-anthracenecarboxylic acid', '2-Carboxyl-9,10-anthraquinone', '2-Anthracenecarboxylic acid, 9,10-dihydro-9,10-dioxo-', 'Anthraquinone-2-carboxylate', 'NSC 5001', 'CHEMBL455581', '2-Anthroic acid, 9,10-dihydro-9,10-dioxo-', '.beta.-Anthraquinonecarboxylic acid', 'NSC-5001', 'Anthraquinone-.beta.-carboxylic acid', 'beta-Anthraquinonecarboxylic acid', 'EINECS 204-207-9', 'SCHEMBL123492', '9,10-Dioxo-9,10-dihydroanthracene-2-carboxylicacid', '3WS64LL78M', 'AQCA-9,10', 'DTXSID70151659', 'NSC5001', 'AMY14558', 'STR02766', 'BDBM50312647', 'MFCD00001231', 's9359', 'STK396684', '9,10-anthraquinone-2-carboxylic acid', 'AKOS001482342', 'Anthraquinone-2-carboxylic acid, 98%', 'CCG-266977', 'HY-W031757', 'AC-24478', 'DB-041384', 'A0504', 'CS-0075781', 'NS00023795', 'D82129', 'EN300-234866', 'A803823', 'AE-641/00185012', 'SR-01000078364', 'J-003668', 'SR-01000078364-1', '9,10-Dioxo-9,10-dihydro-2-anthracenecarboxylic acid', 'Q59196332', '9,1 0-dihydro-9,10-dioxo-2-anthracenecarboxylic acid', 'F0074-0035', 'ACT02767', 'ALBB-031338', 'FT-0622422', 'Anthraquinone-2-carboxylic acid', 'Anthraquinone-2-carboxylic acid', '117-78-2']	252.042259	1.88665	negative	mcebio	pluskal_mce_1D3_I10_id
KWOLFJPFCHCOCG-UHFFFAOYSA-N	KWOLFJPFCHCOCG	CC(=O)c1ccccc1	CC(=O)c1ccccc1	ACETOPHENONE	['ACETOPHENONE', '98-86-2', '1-Phenylethanone', 'Methyl phenyl ketone', 'Acetylbenzene', 'Phenyl methyl ketone', 'Ethanone, 1-phenyl-', 'Hypnone', 'Benzoyl methide', 'Acetophenon', 'Acetylbenzol', '1-phenylethan-1-one', '1-Phenyl-1-ethanone', 'Benzoylmethide', 'Acetofenon', 'Benzene, acetyl-', 'Ketone, methyl phenyl', 'Phenylethanone', 'Hypnon', 'USAF EK-496', 'methylphenylketone', 'phenylmethylketone', 'RCRA waste number U004', '1-phenyl-ethanone', 'Acetofenon [Czech]', 'Dymex', 'NSC 7635', 'FEMA No. 2009', 'FEMA Number 2009', 'CCRIS 1341', 'HSDB 969', 'AI3-00575', 'RCRA waste no. U004', 'EINECS 202-708-7', 'UNII-RK493WHV10', 'RK493WHV10', 'DTXSID6021828', 'CHEBI:27632', 'Ketone, methyl phenyl-', 'NSC-7635', 'Acetophenone-alpha-13C', 'Acetophenone-methyl-13C', 'Acetophenone-1,2-13C2', 'CHEMBL274467', 'DTXCID501828', 'EC 202-708-7', 'Ethanone-2,2,2-d3, 1-(phenyl-d5)-', 'ACETOPHENONE (II)', 'ACETOPHENONE [II]', 'Acetofenona', 'CAS-98-86-2', 'MFCD00064447', 'AC0', '(2,2,2,-2H3)ACETOPHENONE', 'aceto phenone', 'aceto-phenone', 'acetyl-benzen', 'Acetyl-Benzene', 'alpha-Acetophenone', 'Ethanone,1-phenyl', 'methyl-phenyl ketone', 'Methyl phenyl-Ketone', 'nchem.180-comp5', 'Benzoyl methide hypnone', '1-Phenylethanone, 9CI', 'ACETOPHENONE [MI]', 'SCHEMBL737', 'ACETOPHENONE [FCC]', 'bmse000286', 'ACETOPHENONE [FHFI]', 'ACETOPHENONE [HSDB]', 'ACETOPHENONE [INCI]', 'WLN: 1VR', 'Acetophenone, >=98%, FG', 'SCHEMBL8170205', '1-Phenylethanone (acetophenone)', 'SCHEMBL13341485', 'Acetophenone, analytical standard', 'FEMA 2009', 'NSC7635', 'Acetophenone, >=98.0% (GC)', 'Acetophenone, natural, 98%, FG', 'HY-Y0989', 'STR00017', 'Tox21_202422', 'Tox21_300343', 'Acetophenone, ReagentPlus(R), 99%', 'BDBM50236986', 'c0117', 'MFCD00008724', 's5528', 'AKOS000119011', 'CCG-266074', 'DB04619', 'USEPA/OPP Pesticide Code: 129033', 'NCGC00248000-01', 'NCGC00248000-02', 'NCGC00254370-01', 'NCGC00259971-01', 'SY073923', 'A0061', 'CS-0015982', 'FT-0628908', 'FT-0636694', 'FT-0637564', 'FT-0641367', 'FT-0661057', 'NS00010659', 'EN300-18050', 'Acetophenone, puriss. p.a., >=99.0% (GC)', 'C07113', 'D71016', 'A854783', 'Q375112', 'J-519533', 'Z57127548', 'Acetophenone, TraceCERT(R), certified reference material', 'InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H', '10383-88-7', 'Acetophenone-[13C6]', 'DB-044220', 'ACETOPHENONE', 'Acetophenone', '98-86-2']	120.057515	1.83449	missing	mcebio	pluskal_mce_1D3_I10_id
YEJCDKJIEMIWRQ-UHFFFAOYSA-N	YEJCDKJIEMIWRQ	O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1	O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1	Linopirdine	['Linopirdine', '105431-72-9', 'Dup 996', 'DuP-996', '1,3-Dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)-2H-indol-2-one', '1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one', '1-Phenyl-3,3-bis(pyridin-4-ylmethyl)indolin-2-one', '1-Phenyl-3,3-bis(4-pyridinylmethyl)-2-indolinone', '2H-Indol-2-one, 1,3-dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)-', 'I5TB3NZ94T', 'NCGC00015590-03', 'DTXSID6045163', 'CHEBI:34823', 'DTXCID4025163', 'Linopirine', 'Linopirdine [USAN:INN]', 'AVIVA', 'CAS-105431-72-9', 'UNII-I5TB3NZ94T', 'SR-01000075324', 'Tocris-1999', 'Lopac-L-134', 'LINOPIRDINE [INN]', 'Linopirdine (USAN/INN)', 'LINOPIRDINE [USAN]', 'LINOPIRDINE [MART.]', '1-phenyl-3,3-bis(4-pyridylmethyl)indolin-2-one', '3,3-bis(4-pyridylmethyl)-1-phenylindolin-2-one', 'Lopac0_000732', 'LINOPIRDINE [WHO-DD]', 'MLS000862189', 'SCHEMBL122699', 'DuP 996DuP 996', 'CHEMBL319111', 'GTPL2599', 'Linopirdine, >=98% (HPLC)', 'YEJCDKJIEMIWRQ-UHFFFAOYSA-N', 'HMS2233C05', 'HMS3262C06', 'HMS3370B17', 'Tox21_110177', 'Tox21_500732', 'MFCD00867216', 'AKOS032946532', 'Tox21_110177_1', 'CCG-204817', 'DB13806', 'HY-W020468', 'LP00732', 'SDCCGSBI-0050710.P002', 'NCGC00015590-01', 'NCGC00015590-02', 'NCGC00015590-04', 'NCGC00015590-05', 'NCGC00015590-06', 'NCGC00015590-07', 'NCGC00015590-10', 'NCGC00025338-01', 'NCGC00025338-02', 'NCGC00025338-03', 'NCGC00261417-01', 'AS-16868', 'SMR000326952', 'CS-0039654', 'EU-0100732', 'NS00126871', 'D04741', 'W12323', '3,3-Bis (4-pyridylmethyl)-1-phenylindolin-2-one', '3,3-bis(4-pyridinylmethyl)-1-phenylindolin-2-one', 'Q6554730', 'SR-01000075324-1', 'BRD-K59332007-300-01-9', '2H-Indol-2-one,1,3-dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)-', 'FCC', 'Linopirdine', 'Linopirdine', '105431-72-9']	391.168462	3.952750000000002	positive	mcebio	pluskal_mce_1D3_I10_id
FBPFZTCFMRRESA-GUCUJZIJSA-N	FBPFZTCFMRRESA	OCC(O)C(O)C(O)C(O)CO	OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	dulcitol	['dulcitol', 'galactitol', '608-66-2', 'dulcite', 'dulcose', 'Euonymit', 'D-Galactitol', 'Melampyrin', 'Melampyrit', '(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol', 'D-Dulcitol', '(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol', 'Melampyrite', 'Melampyrum', 'meso-galactitol', 'L-galactitol', 'CHEBI:16813', '113ZQ1Y7DD', 'DTXSID1046051', 'MFCD00064288', '2234851-14-8', 'rel-(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol', 'DTXCID9026051', 'CAS-608-66-2', 'UNII-113ZQ1Y7DD', 'galacto-Hexitol', 'NSC-1944', 'Dulcitol, puriss.', 'NCGC00159410-03', 'NCGC00159410-04', 'NSC 1944', 'EINECS 210-165-2', 'Ambap5938', 'Dulcitol, >=99%', 'GALACTITOL [MI]', 'AI3-19423', 'Epitope ID:114704', 'GALACTITOL [USP-RS]', 'SCHEMBL25162', 'CHEMBL1773904', 'HY-Y0418', 'Tox21_111643', 'Tox21_111644', 's3864', 'AKOS008145350', 'Tox21_111643_1', 'Tox21_111644_1', 'CCG-266441', 'DS-6321', 'NCGC00164353-05', 'NCGC00166072-02', 'AC-34851', 'Dulcitol, Vetec(TM) reagent grade, 98%', 'CS-0015135', 'CS-0356545', 'G0005', 'NS00074158', 'EN300-66855', 'C01697', 'Q420367', 'LACTITOL MONOHYDRATE IMPURITY D [EP IMPURITY]', 'Z1065647778', '118FFB2B-9CDF-4CF4-9706-6865B46BA004', 'Galactitol, European Pharmacopoeia (EP) Reference Standard', 'Galactitol, United States Pharmacopeia (USP) Reference Standard', 'Galactitol, Pharmaceutical Secondary Standard; Certified Reference Material', 'WURCS=2.0/1,1,0/[h2112h]/1/', 'Dulcitol; Melampyrit; NSC 1944', 'dulcitol', 'Dulcite', '608-66-2']	182.079038	-3.5854000000000004	negative	mcebio	pluskal_mce_1D3_I10_id
XLYMOEINVGRTEX-ONEGZZNKSA-N	XLYMOEINVGRTEX	CCOC(=O)C=CC(=O)O	CCOC(=O)/C=C/C(=O)O	Monoethyl fumarate	['Monoethyl fumarate', '2459-05-4', 'Fumaric acid monoethyl ester', '(E)-4-ethoxy-4-oxobut-2-enoic acid', 'Ethyl fumarate', 'Ethyl hydrogen fumarate', 'mono-Ethyl fumarate', '4-ethoxy-4-oxobut-2-enoic acid', '(2E)-4-ethoxy-4-oxobut-2-enoic acid', 'Fumaric acid, monoethyl ester', '2-Butenedioic acid (2E)-, 1-ethyl ester', '2-Butenedioic acid (E)-, monoethyl ester', 'Y3W849NG2N', 'CHEMBL1771637', '3249-53-4', '(E)-4-ethoxy-4-oxo-2-butenoic acid', 'DTXSID1044485', 'MFCD00002699', 'NSC-524101', '(2Z)-4-ethoxy-4-oxobut-2-enoic acid', 'Ethylhydrogenfumarat', '(2E)-4-Ethoxy-4-oxo-2-butenoic acid', '(~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid', 'Fumaric acid, ethyl ester', 'mono-Ethyl fumarate, 95%', 'UNII-Y3W849NG2N', 'SCHEMBL60569', 'fumaric acid mono-ethyl ester', 'SCHEMBL141140', 'Monoethyl trans-2-butenedioate', 'DTXCID9024485', 'ETHYL FUMARATE [WHO-DD]', 'DTXSID701021503', 'EINECS 219-544-7', 'Tox21_301978', 'BDBM50342427', 'NSC244252', 'STK367237', 'AKOS000118854', 'HY-W019696', 'NSC 524101', 'NSC-244252', 'NCGC00255854-01', 'AS-12529', 'LS-13140', 'CAS-3249-53-4', '(2E)-4-Ethoxy-4-oxo-2-butenoic acid #', 'CS-0030808', 'F0359', 'NS00082187', 'EN300-19541', 'EN300-364770', 'A937009', 'W-107299', 'Q27294232', 'Z2315575179', 'mono-Ethyl fumarate, certified reference material, TraceCERT(R)', '1-Ethyl fumarate', '2-Butenedioic acid 1-ethyl ester', 'BB 0216624', 'Monoethyl fumarate', 'Monoethyl fumarate', '2459-05-4']	144.042259	0.1902999999999999	negative	mcebio	pluskal_mce_1D3_I10_id
GLDQAMYCGOIJDV-UHFFFAOYSA-N	GLDQAMYCGOIJDV	O=C(O)c1c(O)c(O)ccc1	O=C(O)c1c(O)c(O)ccc1	2,3-Dihydroxybenzoic acid	['2,3-Dihydroxybenzoic acid', '303-38-8', 'Pyrocatechuic acid', 'o-Pyrocatechuic acid', '2-Pyrocatechuic acid', '3-Hydroxysalicylic acid', 'Benzoic acid, 2,3-dihydroxy-', 'DOBK', '2,3-Dihydroxybenzoicacid', 'DHBA', 'Catecholcarboxylic acid', 'dihydroxybenzoic acid', '2,3-DIHYDROXY-BENZOIC ACID', '2,3 DHB', 'MFCD00002446', 'Catechol-3-carboxylic acid', '2,3-dihydroxy benzoic acid', '27138-57-4', '2,3-DIHDROXYBENZOIC ACID', 'CHEBI:18026', '70D5FBB392', 'NSC-27435', 'Resorcylic acid', 'Benzoic acid, dihydroxy-', 'EINECS 206-139-5', 'NSC 27435', 'BRN 2209117', 'Pyrocatechuate', 'UNII-70D5FBB392', 'o-Pyrocatechuate', 'Catecholcarboxylate', '1l6m', '3tf6', '3u0d', 'Spectrum2_001086', 'Spectrum3_001819', 'Benzoic acid,3-dihydroxy-', '2,3 Dihydroxy-benzoic acid', '2,3-Dihydroxybenzoate, IV', 'CHEMBL1432', 'SCHEMBL37458', 'BSPBio_003437', '4-10-00-01414 (Beilstein Handbook Reference)', 'MLS001066375', 'SPBio_001132', 'Pyrocatechol-3-carboxylic Acid', 'BDBM92456', 'KBio3_002940', 'DTXSID70858712', '2,3-Dihydroxybenzoic acid, 99%', 'HMS2231J14', 'HMS3369A12', 'KUC106698N', 'AMY17988', 'HY-Y0202', 'NSC27435', 'CCG-40337', 'AKOS009156763', 'AC-2985', 'CS-W019844', 'DB01672', 'PS-3013', 'SDCCGMLS-0066859.P001', 'NCGC00178064-01', 'BP-12659', 'KSC-11-207-9', 'SMR000471836', 'SY003494', 'DB-027090', 'NS00009040', 'S4946', '1,2-DIHYDROXYBENZENE-3-CARBOXYLIC ACID', 'C00196', 'EN300-112276', 'A820329', 'SR-01000761414', 'Q-200170', 'Q2823200', 'SR-01000761414-2', 'Z367679198', '2,3-Dihydroxybenzoic acid;Catecholcarboxylic acid;NSC 27435', 'FF124556-A828-490B-B324-9AE859B695FA', 'InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11', 'ACT00443', 'FT-0609669', 'Catecholcarboxylic acid; NSC 27435', '2,3-Dihydroxybenzoic acid', 'Pyrocatechuic acid', '303-38-8']	154.026609	-0.1835299999999999	negative	mcebio	pluskal_mce_1D3_I10_id
DBHODFSFBXJZNY-UHFFFAOYSA-N	DBHODFSFBXJZNY	OCc1c(Cl)cc(Cl)cc1	OCc1c(Cl)cc(Cl)cc1	2,4-Dichlorobenzyl alcohol	['2,4-Dichlorobenzyl alcohol', '1777-82-8', '(2,4-Dichlorophenyl)methanol', 'Dybenal', 'Rapidosept', 'Dichlorobenzyl alcohol', '2,4-Dichlorobenzenemethanol', 'Benzenemethanol, 2,4-dichloro-', 'Myacide SP', 'Benzyl alcohol, 2,4-dichloro-', 'CHEBI:48220', 'MFCD00004606', 'NSC-15635', 'DTXSID9041362', '1NKX3648J9', 'NCGC00181337-01', 'DTXCID7021362', 'CAS-1777-82-8', '2,4-DICHLOROBENZYLALCOHOL', 'EINECS 217-210-5', 'NSC 15635', 'BRN 1448652', 'UNII-1NKX3648J9', 'AI3-20619', 'benzylalcohol,2,4-dichloro-', 'SCHEMBL41323', 'CHEMBL3184437', '(2,4-Dichlorophenyl)methanol #', 'DAlc2-H_000039', '2,4-Dichlorobenzyl alcohol, 99%', 'DICHLOROBENZYL ALCOHOL [II]', 'DICHLOROBENZYL ALCOHOL [MI]', 'NSC15635', 'Tox21_112796', 'Tox21_300895', 'BDBM50498198', 'DICHLOROBENZYL ALCOHOL [INCI]', 's6067', 'DICHLOROBENZYL ALCOHOL [VANDF]', 'AKOS000248902', 'DICHLOROBENZYL ALCOHOL [MART.]', 'Tox21_112796_1', 'AM81457', 'DB13269', 'DICHLOROBENZYL ALCOHOL [WHO-DD]', 'HY-W039454', 'PS-5315', 'NCGC00181337-02', 'NCGC00181337-03', 'NCGC00254799-01', 'AC-10679', 'SY015811', 'A3942', 'CS-0097299', 'D1837', 'NS00003371', 'EN300-97623', '2,4-DICHLOROBENZYL ALCOHOL [EP MONOGRAPH]', 'Q209202', 'SR-01000944729', 'SR-01000944729-1', 'W-107827', '(2,4-dichlorophenyl)methanol;2,4-Dichlorobenzyl alcohol', 'Z111479786', '2,4-Dichlorobenzyl alcohol, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H', '2,4-dichlorobenzoyl alcohol', 'STL480884', 'DB-015914', 'FT-0610050', 'FT-0674330', '2,4-Dichlorobenzyl alcohol', '2,4-Dichlorobenzyl alcohol', '1777-82-8']	175.97957	2.4309900000000004	missing	mcebio	pluskal_mce_1D3_I11_id
AAUQLHHARJUJEH-UHFFFAOYSA-N	AAUQLHHARJUJEH	COc1cccc(O)c1C(=O)O	COc1cccc(O)c1C(=O)O	2-Hydroxy-6-methoxybenzoic acid	['2-Hydroxy-6-methoxybenzoic acid', '6-Methoxysalicylic acid', '3147-64-6', 'Benzoic acid, 2-hydroxy-6-methoxy-', 'MFCD00674090', '6-Hydroxy-o-anisic Acid', '6-Methoxysalicylsaure', '6-methoxy-salicylic acid', 'SCHEMBL973470', '2-Hydroxy-6-methoxybenzoicacid', '6-Methoxysalicylic acid, 98%', '6-methoxy-2-hydroxobenzoic acid', 'CHEMBL3093473', 'DTXSID60343682', '2-Hydroxy-6-methoxy-benzoic acid', 'CHEBI:169986', '2-methoxy-6-oxidanyl-benzoic acid', '2-Hydroxy-6-methoxybenzoic acid #', 'AMY18254', 'AKOS015890603', 'CS-W017816', 'HY-W017100', 'PS-3721', 'AC-23037', 'PD054432', 'SY047059', 'DB-026405', 'M1941', 'NS00014767', 'EN300-182671', 'O10800', 'A820873', 'J-018441', 'Z1255438926', 'InChI=1/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11', 'FT-0634699', '1H-Benzimidazole,2-(2-pyrrolidinyl)-,(S)-(9CI)', '2-Hydroxy-6-methoxybenzoic acid', '2-Hydroxy-6-methoxybenzoic acid', '3147-64-6']	168.042259	0.1194699999999999	negative	mcebio	pluskal_mce_1D3_I11_id
ANOUKFYBOAKOIR-UHFFFAOYSA-N	ANOUKFYBOAKOIR	COc1c(OC)cc(CCN)cc1	COc1c(OC)cc(CCN)cc1	3,4-Dimethoxyphenethylamine	"['3,4-Dimethoxyphenethylamine', '120-20-7', 'Homoveratrylamine', '2-(3,4-Dimethoxyphenyl)ethanamine', '3,4-Dimethoxyphenylethylamine', '2-(3,4-Dimethoxyphenyl)ethylamine', 'Benzeneethanamine, 3,4-dimethoxy-', 'Dimethoxyphenylethylamine', 'Dimethoxydopamine', 'Dimethylmescaline', 'DMPEA', 'Dopamine dimethyl ether', 'DIMPEA', 'O,O-Dimethyldopamine', '3,4-Dimethoxybenzeneethanamine', '3,4-Di-O-methyldopamine', '3,4-Dimethoxydopamine', '3,4-Dimethoxy-beta-phenylethylamine', '3,4-Dimethoxyphenylethylamine(base)', 'beta-(3,4-Dimethyoxyphenyl)ethylamine', '3,4-Dimethoxy phenethylamine', '2-(3,4-dimethoxyphenyl)-ethylamine', '2-(3,4-Dimethoxy-phenyl)-ethylamine', '2-(3,4-Dimethoxyphenyl)Ethan-1-Amine', 'NSC 16948', '3,4-dimethoxy phenylethylamine', 'PHENETHYLAMINE, 3,4-DIMETHOXY-', 'CHEBI:136995', 'MFCD00008188', '3,4-Dimethoxy-.beta.-phenylethylamine', '3,4-Dimethoxypheneethylamine', 'IQF9T435OP', '3,4-dimethyloxyphenylethylamine', 'NSC-6328', '3,4-Dimethoxy-.beta.-phenethylamine', 'beta-(3,4-Dimethoxyphenyl)ethylamine', 'NSC-16948', 'NSC-26152', '.beta.-(3,4-Dimethoxyphenyl)ethylamine', 'Phenethylamine,4-dimethoxy-', 'Benzeneethanamine,4-dimethoxy-', 'WLN: Z2R CO1 DO1', '3,4-Dimethoxyphenethylamine (Homoveratrylamine)', 'SMR000112358', 'EINECS 204-376-9', '3,4-Dimethoxyphenylethylamine (base)', 'UNII-IQF9T435OP', 'BRN 0474393', 'AI3-23876', 'homoveratryl amine', '3,4-DIMETHOXY-PHENETHYLAMINE', 'HOMOVERATRILAMINE', 'DOPAMINE IMPURITY C', 'Epitope ID:119694', 'EC 204-376-9', 'NCIOpen2_005995', 'Oprea1_397610', '3, 4-Dimethoxyphenethylamine', '3,4-dimethoxyphenethyl amine', '4-13-00-02604 (Beilstein Handbook Reference)', 'Dopamine Impurity C (3,4-Dimethoxyphenethylamine)', 'MLS000515889', 'MLS001424180', 'CHEMBL26019', 'SCHEMBL210639', '3,4-di-methoxy-phenethylamine', '3,4-dimethyoxyphenylethylamine', '3,4-dimethoxy-phenylethylamine', '3,4-Dimethoxy-Benzenethanamine', 'SCHEMBL7319619', '3, 4-Dimethoxybenzeneethanamine', 'b-3,4-dimethoxyphenylethylamine', '3,4-Dimethoxy-Benzeneethanamine', 'DTXSID8059506', 'Phenethyl amine, 3,4-dimethoxy', 'NSC6328', '2(3,4-dimethoxyphenyl)ethylamine', 'Benzenethanamine, 3,4-dimethoxy-', '3,4-Dimethoxy-beta-phenethylamine', 'b-(3,4-dimethoxyphenyl)ethylamine', 'HMS2052A09', 'HMS2269O22', 'HMS3394A09', '3,4-Dimethoxyphenethylamine, 97%', '3, 4-Dimethoxy-beta-phenethylamine', 'HY-Y0935', 'NSC16948', 'NSC26152', 'b-(3,4-dimethoxyphenyl)ethyl amine', '2-(3,4-dimethoxy-phenyl)ethylamine', '2-(3,4-dimethoxyphenyl) ethylamine', '3,4-Dimethoxyphenethylamine, Pract.', 'BBL023006', 'STK397473', '3, 4-Dimethoxy-beta-phenylethylamine', '3, 4-Dimethoxyphenylethylamine(base)', '3,4-dimethoxy-beta-phenyl-ethylamine', '[2-(3,4-dimethoxyphenyl)ethyl]amine', '2-(3,4-dimethoxy-phenyl)ethyl amine', '2-(3,4-Dimethoxyphenyl)ethanamine #', 'AKOS000104026', 'beta-(3,4-dimethoxyphenyl)-ethylamine', 'AC-8488', 'CCG-101095', 'CS-W023192', 'FS-4041', 'NC00345', ""2-(3',4'-dimethoxyphenyl)-ethylamine"", 'beta-(3,4 -dimethoxyphenyl) ethylamine', 'NCGC00247022-01', 'DB-001827', 'DB-003355', 'AM20060494', 'D0678', 'NS00004795', 'EN300-20212', 'Q4634069', 'W-108484', '2-(3,4-Dimethoxyphenyl)ethanamine (ACD/Name 4.0)', '2-(3,4-Dimethoxyphenyl)ethylamine (ACD/Name 4.0)', 'DOPAMINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]', 'F2190-0398', 'Z104477298', 'InChI=1/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H', 'AKOS BBS-00003591', '2-(3,4-dimethoxy phenyl)ethyl amine', 'FT-0608529', '3,4-Dimethoxyphenethylamine', '3,4-Dimethoxyphenethylamine', '120-20-7']"	181.110279	0.2254699999999999	missing	mcebio	pluskal_mce_1D3_I11_id
KXDAEFPNCMNJSK-UHFFFAOYSA-N	KXDAEFPNCMNJSK	NC(=O)c1ccccc1	NC(=O)c1ccccc1	Benzamide	['Benzamide', '55-21-0', 'Benzoylamide', 'Benzoic acid amide', 'Benzenecarboxamide', 'Phenylcarboxyamide', 'Phenylcarboxamide', 'Amid kyseliny benzoove', 'NSC 3114', 'CCRIS 4594', 'Amid kyseliny benzoove [Czech]', 'HSDB 6360', 'EINECS 200-227-7', 'Phenyl Carboxyamide', 'BRN 0385876', 'DTXSID0021709', 'CHEBI:28179', 'AI3-01031', 'NSC-3114', 'PhC(O)NH2', 'BENZOIC ACID,AMIDE', 'MFCD00007968', 'UNII-6X80438640', 'PhC(=O)NH2', 'CHEMBL267373', 'DTXCID101709', '4-09-00-00725 (Beilstein Handbook Reference)', '6X80438640', 'benzoylamine', 'benzeneamide', 'benzimide', 'phenylamide', 'N-benzoylamine', 'benzoyl nitrogen', 'benzene carboxamide', 'benzene-carboxamide', 'Benzamide, 99%', 'BENZAMIDE [MI]', 'BENZAMIDE [HSDB]', 'WLN: ZVR', 'benzene carboximidoic acid', 'Lopac-B-2009', 'bmse000668', 'Lopac0_000160', 'SCHEMBL16352', 'benzamide (ACD/Name 4.0)', 'MLS000069472', 'Benzamide, p.a., 98.0%', 'NSC3114', 'YSKVTRZUSMWAQJ-UHFFFAOYSA-N', 'HMS2231M11', 'HMS3260O22', 'HMS3371I16', 'HMS3885L18', 'CS-Z0019', 'HY-Z0283', 'Tox21_200621', 'Tox21_500160', 'BDBM50106187', 's4715', 'STK069333', 'AKOS000118773', 'CCG-204255', 'LP00160', 'SDCCGSBI-0050148.P002', 'CAS-55-21-0', 'Benzamide, purum, >=98.0% (HPLC)', 'NCGC00015142-01', 'NCGC00015142-02', 'NCGC00015142-03', 'NCGC00015142-04', 'NCGC00015142-05', 'NCGC00015142-06', 'NCGC00015142-07', 'NCGC00091355-01', 'NCGC00091355-02', 'NCGC00091355-03', 'NCGC00258175-01', 'NCGC00260845-01', 'BP-21224', 'DS-17194', 'SMR000059089', 'SY047098', 'Benzamide, Vetec(TM) reagent grade, 98%', 'B0012', 'B0220', 'B1418', 'EU-0100160', 'NS00009285', 'EN300-15618', 'B 2009', 'Benzamide, purified by sublimation, >=99.5%', 'C09815', 'D70176', 'A830526', 'Q417731', 'SR-01000075601', 'SR-01000075601-1', 'Z33546506', 'Benzamide, zone-refined, purified by sublimation, 99.9%', 'F3145-2903', 'InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9', 'Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide', '55738-52-8', 'FT-0622630', 'FT-0622631', 'NSC-3114; Benzenecarboxamide; Phenylamide', 'Benzamide', 'Benzamide', '55-21-0']	121.052764	0.7307900000000003	missing	mcebio	pluskal_mce_1D3_I11_id
JFLIEFSWGNOPJJ-JTQLQIEISA-N	JFLIEFSWGNOPJJ	NC(=O)CCC(NC(=O)Cc1ccccc1)C(=O)O	NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O	Phenylacetylglutamine	['Phenylacetylglutamine', '28047-15-6', 'Phenylacetyl L-Glutamine', '(S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoic acid', 'PHENYLAC-GLN-OH', 'Phenylacetyl-L-glutamine', 'alpha-N-Phenylacetyl-L-glutamine', 'NSC 203800', 'L-Glutamine, N2-(phenylacetyl)-', 'N2-(2-Phenylacetyl)-L-glutamine', 'L-N(sup 2)-(Phenylacetyl)glutamine', 'Glutamine, N2-(phenylacetyl)-, L-', 'N(2)-phenylacetyl-L-glutamine', 'N(2)-(phenylacetyl)-L-glutamine', '92358I79RG', 'PA-L-Glutamine', 'N-Phenylacetyl-L-glutamine (Phenylacetylglutamine)', 'BRN 2593680', '(2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid', 'NSC-203800', 'Phenyl-Ac-Gln-OH', 'Glutamine, N(sup 2)-(phenylacetyl)-, L-', '3-09-00-02227 (Beilstein Handbook Reference)', 'L-N(sup 2)-(Phenylacetyl)', 'PhenylAc-Gln-OH, AldrichCPR', 'SCHEMBL236527', '(S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoicacid', 'CHEMBL4303372', 'UNII-92358I79RG', 'CHEBI:17884', 'DTXSID90182324', 'PHENYLACETYLGLUTAMINE [MI]', 'MFCD01725188', 'PHENYLACETYLGLUTAMINE [WHO-DD]', 'AKOS010385089', 'FD21545', 'HY-W050026', '1ST15417', 'DS-16807', 'CS-0031369', 'NS00014900', 'S6076', 'ASTUGENAL COMPONENT PHENYLACETYLGLUTAMINE', 'C04148', 'A819301', 'Q7181415', '(2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid', 'ANTINEOPLASTON AS2-1 COMPONENT PHENYLACETYLGLUTAMINE', 'ANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETYLGLUTAMINE', 'N2-phenylacetyl-L-glutamine', 'N-Phenylacetyl-L-Glutamine', 'NSC 203800; Phenylacetyl-L-glutamine', 'Phenylacetylglutamine', 'Phenylacetylglutamine', '28047-15-6']	264.111007	0.0092899999999999	negative	mcebio	pluskal_mce_1D3_I11_id
WJFKNYWRSNBZNX-UHFFFAOYSA-N	WJFKNYWRSNBZNX	c1ccc2Sc3ccccc3Nc2c1	c1ccc2Sc3ccccc3Nc2c1	PHENOTHIAZINE	['PHENOTHIAZINE', '10H-Phenothiazine', '92-84-2', 'Thiodiphenylamine', 'Contaverm', 'Dibenzo-1,4-thiazine', 'Fenoverm', 'Phenosan', 'Feeno', 'Dibenzothiazine', 'Phenthiazine', 'Nemazine', 'Agrazine', 'Antiverm', 'Fentiazin', 'Helmetina', 'Lethelmin', 'Nemazene', 'Nexarbol', 'Padophene', 'Penthazine', 'Phenegic', 'Phenoverm', 'Phenovis', 'Phenoxur', 'Phenzeen', 'Souframine', 'Orimon', 'Reconox', 'Thiodiphenylamin', 'Wurm-Thional', 'AFI-Tiazin', 'Dibenzoparathiazine', 'Early bird wormer', '10H-Phenothiazin', 'Dibenzo-p-thiazine', 'Fenothiazine', 'Fenotiazina', 'Tiodifenilamina', 'Biverm', 'Thiodifenylamine', 'ENT 38', 'Phenthiazinum', 'Danikoropa', 'Phenothiazinum', 'Caswell No. 652', 'XL-50', 'Phenothiazine [INN]', 'phenothiazin', 'CCRIS 5877', 'EPA Pesticide Chemical Code 064501', 'HSDB 5279', 'UNII-GS9EX7QNU6', 'GS9EX7QNU6', 'Fenotiazina [INN-Spanish]', 'NSC 2037', 'NSC-2037', 'EINECS 202-196-5', 'Phenothiazinum [INN-Latin]', 'BRN 0143237', 'ENT-38', 'DTXSID5021126', 'CHEBI:37931', 'AI3-00038', 'MFCD00005015', 'CHEMBL828', 'MLS000069413', 'DTXCID301126', 'EC 202-196-5', '2,3:5,6-Dibenzo-1,4-thiazine', '4-27-00-01214 (Beilstein Handbook Reference)', 'Phenothiazine (INN)', 'NCGC00091146-02', 'NCGC00091146-04', 'SMR000059045', 'Fenotiazina (INN-Spanish)', 'Phenothiazinum (INN-Latin)', 'PHENOTHIAZINE (USP-RS)', 'PHENOTHIAZINE [USP-RS]', 'Fenothiazine [Dutch]', 'Fenotiazina [Italian]', 'Thiodifenylamine [Dutch]', 'Phenothiazine,C12H9NS,92-84-2', 'Thiodiphenylamin [German]', 'Tiodifenilamina [Italian]', 'CAS-92-84-2', 'Phenothiazine [INN:NF]', 'ALIMEMAZINE HEMITARTRATE IMPURITY C (EP IMPURITY)', 'ALIMEMAZINE HEMITARTRATE IMPURITY C [EP IMPURITY]', 'PROMETHAZINE HYDROCHLORIDE IMPURITY A (EP IMPURITY)', 'PROMETHAZINE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', 'Contraverm', 'a phenothiazine', 'Nemazine (veterinary)', 'Phenothiazine, >=98%', 'Opera_ID_1719', 'PHENOTHIAZINE [MI]', 'cid_7108', 'SCHEMBL9114', 'PHENOTHIAZINE [HSDB]', 'Nemazine [veterinary] (TN)', 'Oprea1_495637', 'MLS001424182', 'MLS002152928', 'MLS003166904', 'BIDD:GT0831', 'PHENOTHIAZINE [WHO-DD]', 'Phenothiazine, SAJ first grade', 'SCHEMBL2395921', '3-hydroxy-5-methylphenylbenzoate', 'CHEBI:37932', 'CHEBI:38093', 'WLN: T C666 BM ISJ', 'NSC2037', 'HMS1607G06', 'HMS2052I13', 'HMS2230N12', 'HMS3372C18', 'HMS3394I13', 'HMS3652J21', 'HMS3715J12', 'HMS3885P13', 'Pharmakon1600-01506171', 'PHENOTHIAZINE [GREEN BOOK]', 'AMY33413', 'HY-Y0055', 'Tox21_111090', 'Tox21_400010', 'BDBM50012855', 'NSC760392', 's4251', 'AKOS000119180', 'Tox21_111090_1', 'CCG-101115', 'DB11447', 'NC00365', 'NSC-760392', 'PS-3980', 'PHENOTHIAZINE, REFERENCE STANDARD', 'NCGC00091146-01', 'NCGC00091146-03', 'NCGC00091146-05', 'NCGC00091146-08', 'Phenothiazine, purum, >=98.0% (GC)', 'AC-10429', 'BP-31210', 'SY004343', 'CS-0008338', 'FT-0654203', 'NS00002986', 'P0106', 'SW197745-2', 'EN300-19084', 'Phenothiazine, Vetec(TM) reagent grade, 98%', 'D02601', 'F90393', 'AB00572590_12', 'Phenothiazine, VETRANAL(TM), analytical standard', 'Q410846', 'SR-01000721844', 'SR-01000721844-3', 'SR-01000721844-4', 'W-100270', 'F0266-2850', 'Z104472694', 'Phenothiazine, United States Pharmacopeia (USP) Reference Standard', '75788-67-9', 'InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13', 'BBL011728', 'STK205834', 'PHENOTHIAZINE', 'Phenothiazine', '92-84-2']	199.04557	2.917560000000001	positive	mcebio	pluskal_mce_1D3_I11_id
GJPXGFGIFQWUOC-ACFHMISVSA-N	GJPXGFGIFQWUOC	O=C1C(=Cc2cc(Cl)c(Cl)cc2)CNCC1=Cc1cc(Cl)c(Cl)cc1	O=C1/C(=C/c2cc(Cl)c(Cl)cc2)CNC/C1=C\c1cc(Cl)c(Cl)cc1	145888-79-5	['145888-79-5', '3,5-bis(3,4-dichlorobenzylidene)piperidin-4-one', 'RAMB4', '(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one', '919091-61-5', '(3E,5e)-3,5-bis(3,4-dichlorobenzylidene)piperidin-4-one', 'NSC638643', 'PTP1B-IN-9', '(E,E)-RAMB4', 'PTP1B-IN-9?', 'CHEMBL154880', 'SCHEMBL23095004', 'MFCD16555924', 'AKOS016351391', 'HY-W054146', 'NSC-638643', 'WS-01180', 'CS-0047244', 'W12021', '3,5-bis((E)-3,4-Dichlorobenzylidene)piperidin-4-one', '3-Piperidinone,5-bis[(3,4-dichlorophenyl)methylene]-', '4-Piperidinone, 3,5-bis[(3,4-dichlorophenyl)methylene]-', '145888-79-5', 'PTP1B-IN-9', '145888-79-5']	410.975125	5.830080000000003	positive	mcebio	pluskal_mce_1D3_I11_id
BZXULBWGROURAF-IKNLXHIFSA-N	BZXULBWGROURAF	CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1	alpha-Boswellic acid	['alpha-Boswellic acid', '471-66-9', 'CHEMBL395428', '(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid', '(4R)-3alpha-Hydroxyolean-12-en-24-oic acid', '-Boswellic acid', 'a-Boswellic acid', 'Boswellic acid, alpha', '3alpha-Hydroxy-12-oleanen-24-oic acid', 'SCHEMBL4379676', 'BZXULBWGROURAF-IKNLXHIFSA-N', 'CHEBI:228850', 'HY-N0611', 'BDBM50237598', 's5391', 'AKOS032962053', 'CCG-269302', 'CS-3735', 'LMPR0106150027', 'alpha-Boswellic acid, analytical standard', 'AC-34683', 'Q63392254', 'alpha-Boswellic acid, HPLC Grade', 'MFCD03788779', 'α-Boswellic acid', 'alpha-Boswellic acid', 'alpha-Boswellic acid', '471-66-9']	456.360345	7.233600000000009	missing	mcebio	pluskal_mce_1D3_I11_id
JWAZRIHNYRIHIV-UHFFFAOYSA-N	JWAZRIHNYRIHIV	Oc1cc2ccccc2cc1	Oc1cc2ccccc2cc1	2-NAPHTHOL	['2-NAPHTHOL', 'naphthalen-2-ol', '135-19-3', 'beta-naphthol', '2-Naphthalenol', 'Betanaphthol', '2-Hydroxynaphthalene', 'Isonaphthol', 'Developer A', 'Developer BN', 'Naphthol B', '2-Naphtol', 'Azogen developer A', 'beta-Naphtol', 'beta-Napthol', 'Developer AMS', 'beta-Hydroxynaphthalene', '2-Naftolo', '2-Naftol', 'Developer sodium', 'C.I. Developer 5', '.beta.-Naphthol', 'beta-Naphthyl alcohol', 'beta-Monoxynaphthalene', 'beta-Naftol', 'beta-Naftolo', 'beta-Naphthyl hydroxide', 'NAPHTHOL, BETA', 'C.I. Azoic Coupling Component 1', '.beta.-Hydroxynaphthalene', 'Antioxygene BN', '.beta.-Naftolo', '.beta.-Naphtol', '.beta.-Napthol', '.beta.-Naftol', 'NSC 2044', 'C.I. 37500', 'MFCD00004067', '.beta.-Naphthyl alcohol', '.beta.-Monoxynaphthalene', '.beta.-Naphthyl hydroxide', 'P2Z71CIK5H', 'CHEMBL14126', '2-Naphthol(Flakes or Chunks)', 'DTXSID5027061', 'CHEBI:10432', 'Naphthalen-2-ol (beta-Naphthol)', 'NSC-2044', 'DTXCID907061', '2-Naftol [Dutch]', 'beta-Naftol [Dutch]', '2-Naphtol [French]', 'Caswell No. 590', '2-Naftolo [Italian]', 'beta-Naphtol [German]', 'beta-Naftolo [Italian]', '2-Napththol', 'CAS-135-19-3', 'Betanaphthol [NF]', 'HSDB 6812', 'EINECS 205-182-7', 'UNII-P2Z71CIK5H', 'EPA Pesticide Chemical Code 010301', 'Hydronaphthol', 'Naphthols', 'AI3-00081', '2-napthol', 'napthalen-2-ol', '2-naphthylalcohol', 'naphth-2-ol', 'Naphthol, .beta.', '03V', 'EINECS 215-322-9', '2-hydroxy naphthalene', '2-Naphthol, Reagent', '2-Naphthol, Purified', 'BRN 1817321', '2-Naphthol, 98%', '2-Naphthol, 99%', 'Naphth-2-ol, 10', 'beta.-hydroxynaphthalene', 'Microcidin (Salt/Mix)', 'BETANAPHTHOL [II]', '2-NAPHTHOL [MI]', '2-Naphthol, 98.5%', 'BETANAPHTHOL [HSDB]', 'EC 205-182-7', '2-NAPHTHOL [INCI]', 'SCHEMBL28781', 'WLN: L66J CQ', 'BETANAPHTHOL [MART.]', 'BETANAPHTHOL [WHO-DD]', 'SGCUT00131', '2-Naphthol, LR, >=98%', 'NSC2044', '4b32', 'Sodium 2-naphthoxide (Salt/Mix)', 'HMS3264N15', 'Pharmakon1600-01504501', 'HY-Y0110', 'to_000010', 'Tox21_201884', 'Tox21_303038', 'BDBM50159250', 'NSC758883', 's6035', 'AKOS000119842', 'AM86551', 'CCG-213932', 'HR-0304', 'NSC-758883', '2-Naphthol, purum, >=98.0% (GC)', 'NCGC00249132-01', 'NCGC00257077-01', 'NCGC00259433-01', 'AC-10464', '2-Naphthol, BioXtra, >=99.0% (GC)', 'SBI-0207084.P001', '2-Naphthol, SAJ first grade, >=98.0%', 'TOLNAFTATE IMPURITY A [EP IMPURITY]', 'CS-0008403', 'FT-0613121', 'N0027', 'NS00003415', 'EN300-18025', '2-Naphthol, fluorescence indicator, >=99.0%', 'D86186', 'AB01314260_03', '4-06-00-04208 (Beilstein Handbook Reference)', 'A806896', 'AB-131/40299865', 'Q949232', 'SR-01000872753', 'Q-200736', 'SR-01000872753-1', 'BRD-K21164796-001-01-0', 'Z57127515', 'F0001-0455', 'InChI=1/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11', '26716-78-9', 'Naphthol AS-PTR', 'STL281866', '2-NAPHTHOL', '2-Naphthol', '135-19-3']	144.057515	1.65457	missing	mcebio	pluskal_mce_1D3_I11_id
ZWJINEZUASEZBH-UHFFFAOYSA-N	ZWJINEZUASEZBH	O=C(O)c1ccccc1Nc1ccccc1	O=C(O)c1ccccc1Nc1ccccc1	N-phenylanthranilic acid	['N-phenylanthranilic acid', '91-40-7', 'Fenamic acid', '2-(Phenylamino)benzoic acid', '2-Anilinobenzoic acid', 'Diphenylamine-2-carboxylic acid', 'Phenylanthranilic acid', 'Benzoic acid, 2-(phenylamino)-', '2-Carboxydiphenylamine', 'o-Anilinobenzoic acid', 'N-Phenyl-o-aminobenzoic acid', 'N-Phenyl-2-aminobenzoic acid', 'Anthranilic acid, N-phenyl-', '2-Phenylamino-benzoic acid', 'MFCD00002421', 'N-Phenylanthranilic', 'NSC 215211', 'n-phenyl anthranilic acid', '2-phenylazanylbenzoic acid', 'CHEMBL23832', '952VN06WBB', 'CHEBI:34756', 'NSC-215211', 'SR-01000075342', 'EINECS 202-066-8', 'BRN 1456607', 'UNII-952VN06WBB', 'AI3-08880', '2-anilino-benzoic acid', 'ortho-anilinobenzoic acid', 'N-phenyl-anthranilic acid', 'Lopac-144509', 'o-(Phenylamino)benzoic acid', 'PhenylanthranilsA currencyure', 'CBiol_001836', 'Lopac0_000011', 'Oprea1_414882', 'Oprea1_622264', 'SCHEMBL25828', 'BSPBio_001421', 'CBDivE_001949', 'KBioGR_000141', 'KBioGR_002302', 'KBioSS_000141', 'KBioSS_002304', 'MLS002153472', 'BIDD:GT0820', 'N-Phenyl 2-Aminobenzoic Acid', 'SPECTRUM1505156', 'GTPL4182', 'N-Phenylanthranilic acid, 98%', 'DTXSID6059025', 'N-phenyl-ortho-aminobenzoic acid', 'BCBcMAP01_000076', 'Diphenylaminecarboxylic acid-(2)', 'KBio2_000141', 'KBio2_002302', 'KBio2_002709', 'KBio2_004870', 'KBio2_005277', 'KBio2_007438', 'KBio3_000281', 'KBio3_000282', 'KBio3_002782', 'ZWJINEZUASEZBH-UHFFFAOYSA-', 'NSC4273', 'cMAP_000012', 'Bio1_000122', 'Bio1_000611', 'Bio1_001100', 'Bio2_000141', 'Bio2_000621', 'HMS1361H03', 'HMS1791H03', 'HMS1989H03', 'HMS2232G15', 'HMS3260C03', 'HMS3373F04', 'HMS3402H03', 'AMY40863', 'NSC-4273', 'Tox21_500011', 'BBL008122', 'BDBM50337278', 'NSC215211', 's5517', 'STK089446', 'Diphenylamine-2-carboxylic acid; DPC', 'N-PHENYLANTHRANILIC ACID [MI]', 'AKOS000118791', 'CCG-204107', 'CS-W021005', 'HY-W040265', 'LP00011', 'SB78726', 'SDCCGMLS-0412242.P028', 'SDCCGSBI-0050000.P002', 'IDI1_033891', 'MLS-0412242', 'NCGC00014989-01', 'NCGC00014989-02', 'NCGC00014989-03', 'NCGC00014989-04', 'NCGC00014989-05', 'NCGC00014989-06', 'NCGC00014989-07', 'NCGC00014989-08', 'NCGC00014989-12', 'NCGC00093536-01', 'NCGC00093536-02', 'NCGC00093536-03', 'NCGC00093536-04', 'NCGC00093536-05', 'NCGC00093536-06', 'NCGC00260696-01', 'DS-14719', 'SMR001230825', 'SY048561', 'MLS-0412242.P016', 'DB-057256', 'D0873', 'EU-0100011', 'NS00007989', 'EN300-18386', 'D70372', 'A843855', 'AE-641/02494034', 'N-Phenylanthranilic acid, technical, >=95% (T)', 'Q498436', 'SR-01000075342-1', 'SR-01000075342-2', 'W-100309', 'BRD-K80863915-001-02-9', 'BRD-K80863915-001-05-2', 'Z57127451', 'F3145-3322', 'InChI=1/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)', 'BB 0255314', 'FT-0631438', 'N-phenylanthranilic acid', 'Fenamic acid', '91-40-7']	213.078979	2.31247	negative	mcebio	pluskal_mce_1D3_I11_id
SGNZYJXNUURYCH-UHFFFAOYSA-N	SGNZYJXNUURYCH	Oc1c(O)cc2[nH]ccc2c1	Oc1c(O)cc2[nH]ccc2c1	5,6-Dihydroxyindole	['5,6-Dihydroxyindole', '3131-52-0', '1H-Indole-5,6-diol', 'Dopamine lutine', 'dhi', '5,6-Dihydroxy-1H-indole', '5,6-dihydroxy indole', 'MFCD00798933', 'CHEMBL92636', 'Z3OC8499KG', 'CHEBI:27404', 'UNII-Z3OC8499KG', 'indole-5,6-diol', 'IMEXINE OAY', 'Heptafluorobutyrylchloride', 'EC 412-130-9', 'SCHEMBL48994', 'DIHYDROXYINDOLE [INCI]', 'DTXSID20185242', 'AMY15273', 'BCP02562', 'Calcein Redtrade mark (sodium salt)', 'BBL102959', 'BDBM50028548', 'STL556768', 'AKOS005258825', 'CS-W018811', 'DB01811', 'HY-W018025', 'AC-22682', 'DS-10556', 'SY041253', 'DB-008889', 'A5673', 'NS00001889', 'C05578', 'D-3560', 'Q9207472', 'InChI=1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11', '25656-67-1', 'ACT06797', 'FT-0600101', '5,6-Dihydroxyindole', '5,6-Dihydroxyindole', '3131-52-0']	149.047678	0.22586	missing	mcebio	pluskal_mce_1D3_I12_id
QRFDENJATPJOKG-KPKJPENVSA-N	QRFDENJATPJOKG	COc1ccc(C(O)CNC(=O)C=Cc2ccccc2)cc1	COc1ccc(C(O)CNC(=O)/C=C/c2ccccc2)cc1	AEGELINE	['AEGELINE', 'Aegelin', '456-12-2', 'N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide', '(+/-)-Aegeline', '(E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide', '60T59LN3SG', 'N-[2-hydroxy-2(4-methoxyphenyl) ethyl]-3-phenyl-2-propenamide', '(2E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide', '(+-)-Aegeline', '(+-)-Egeline', 'UNII-60T59LN3SG', 'MFCD00048045', 'EGELINE', '(A+/-)-Aegeline', 'EGELINE [USP-RS]', 'MEGxp0_001339', 'ACon1_000768', 'CHEBI:196319', 'DTXSID101318019', 'AMY36792', 'N-(2-hydroxy-2(4-methoxyphenyl)ethyl)-3-phenyl-2-propenamide', 'N-(2-Hydroxy-2(4-methoxyphenyl)ethyl)-3-phenyl-2-propenamide, (E)-', 'AKOS022174795', 'CS-W022896', 'HY-W042156', 'NCGC00169378-01', 'N-Cinnamoyl-?-Hydroxy-4-methoxyphenyl-aethylamin', 'J-523534', 'BRD-A95848471-001-01-3', 'Q27263252', '(E)-N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]cinnamamide', '2-Propenamide, N-(2-hydroxy-2-(4-methoxyphenyl)ethyl)-3-phenyl-, (E)-', '2-PROPENAMIDE, N-(2-HYDROXY-2-(4-METHOXYPHENYL)ETHYL)-3-PHENYL-, (E)-(+/-)-', 'NCGC00169378-02!(E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide', '37791-13-2', 'AEGELINE', 'Aegeline', '456-12-2']	297.136493	1.98637	both	mcebio	pluskal_mce_1D3_I12_id
LKUDPHPHKOZXCD-UHFFFAOYSA-N	LKUDPHPHKOZXCD	COc1cc(OC)cc(OC)c1	COc1cc(OC)cc(OC)c1	1,3,5-Trimethoxybenzene	['1,3,5-Trimethoxybenzene', '621-23-8', 'Phloroglucinol trimethyl ether', 'sym-Trimethoxybenzene', 'Benzene, 1,3,5-trimethoxy-', '1,3,5-Trimethyoxybenzene', 'MFCD00008385', '00VJI3VG3D', 'DTXSID0045963', 'CHEBI:31038', 'NSC-90060', 'NCGC00095239-01', 'DTXCID8025963', '1,3,5-Trimethoxybenzene (JAN)', '1,3,5-TRIMETHOXYBENZENE [JAN]', 'CAS-621-23-8', 'O,O,O-1,3,5-Trimethylresorcinol', 'EINECS 210-673-4', 'NSC 90060', 'UNII-00VJI3VG3D', '1,3,5-Trimethoxy benzene', 'BRN 1307993', '1,5-Trimethoxybenzene', 'Spectrum_001404', '1,5-Trimethyoxybenzene', '1,3,5-trimethoxybenzol', 'Spectrum2_000426', 'Spectrum3_001030', 'Spectrum4_001163', 'Spectrum5_001766', '1,3,5 -trimethoxybenzene', '1,3,5-trimethoxy-benzene', '2,4,6-Trimethoxy-benzene', 'NCIOpen2_001419', 'SCHEMBL28493', 'BSPBio_002819', 'KBioGR_001765', 'KBioSS_001884', 'SPECTRUM231043', '4-06-00-07362 (Beilstein Handbook Reference)', 'MLS002207155', 'SPBio_000412', 'CHEMBL1605492', 'KBio2_001884', 'KBio2_004452', 'KBio2_007020', 'KBio3_002039', '1-3-5-TRIMETHOXYBENZENE', 'HMS1763E15', 'HMS1923E11', 'HY-Y0678', 'NSC90060', 'Tox21_111489', 'CCG-39953', 's6294', 'AKOS000120577', 'Tox21_111489_1', 'AM10837', 'CS-W009141', 'TRIMETHYLPHLOROGLUCINOL [WHO-DD]', 'NCGC00095239-02', 'NCGC00095239-03', 'NCGC00095239-05', 'AS-10870', 'SMR001306732', 'SY018307', '1-(Trans-4-pentylcyclohexyl)-4-iodobenzene', 'NS00034923', 'P0250', 'PHLOROGLUCINOL TRIMETHYL ETHER [INCI]', 'EN300-16208', 'D01792', 'D70893', 'A833592', '1,3,5-Trimethoxybenzene, ReagentPlus(R), >=99%', 'Q-200071', 'BRD-K81884069-001-02-8', 'BRD-K81884069-001-03-6', 'Q27114090', 'Z54718053', '1,3,5-Trimethoxybenzene, Vetec(TM) reagent grade, 98%', '1,3,5-Trimethoxybenzene, Standard for quantitative NMR, TraceCERT(R)', 'InChI=1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H', 'ACT04949', 'FT-0606514', '1,3,5-Trimethoxybenzene', '1,3,5-Trimethoxybenzene', '621-23-8']	168.078644	0.3251699999999997	missing	mcebio	pluskal_mce_1D3_I12_id
GTZCVFVGUGFEME-IWQZZHSRSA-N	GTZCVFVGUGFEME	O=C(O)C=C(CC(=O)O)C(=O)O	O=C(O)/C=C(/CC(=O)O)C(=O)O	cis-Aconitic acid	['cis-Aconitic acid', '585-84-2', 'ACONITIC ACID', 'cis-aconitate', 'Achilleic acid', 'Citridinic acid', 'Equisetic acid', 'Pyrocitric acid', '(Z)-prop-1-ene-1,2,3-tricarboxylic acid', 'Achilleaic acid', 'Citridic acid', '(1Z)-prop-1-ene-1,2,3-tricarboxylic acid', 'cis-Aconic acid', '499-12-7', '(Z)-Aconitic acid', 'cis-Oxaloacetic acid', '(Z)-1-Propene-1,2,3-tricarboxylic acid', '1-Propene-1,2,3-tricarboxylic acid', 'Aconitic acid, cis-', 'Glutaconic acid, 3-carboxy-', 'Aconitic acid, (Z)-', '2-Pentenedioic acid, 3-carboxy-', 'NSC 7616', 'Propene-1,2,3-tricarboxylic acid', 'cis-1-propene-1,2,3-tricarboxylic acid', '1-Propene-1,2,3-tricarboxylic acid, (1Z)-', 'cis-Propene-1,2,3-tricarboxylic acid', 'prop-1-ene-1,2,3-tricarboxylic acid', 'OF5471ZHRR', 'CHEMBL347285', '3-Carboxyglutaconic acid', 'CHEBI:32805', 'propene-1,2,3-tricarboxylicacid', '3-Carboxy-2-pentenedioic acid', 'NSC-227901', '1-Propene-1,2,3-tricarboxylic acid, cis-', 'NSC7616', 'cis-Aconitum acid', 'FEMA No. 2010', 'CCRIS 2507', 'HSDB 635', 'EINECS 207-877-0', 'UNII-OF5471ZHRR', '1-Propene-1,3-tricarboxylic acid', 'NSC-7616', 'UNII-93371T1BXP', 'cis-Aconate', 'AI3-14615', 'cis-Oxaloacetate', 'Z-Aconitic acid', '1,2,3-Propenetricarboxylic acid', 'cis-aconitic-acid', 'Cls-Aconitic acid', '(Z)-Aconitate', 'NCGC00182966-01', '1-Propene-1,trans-2,3-tricarboxylic acid', 'EINECS 209-564-4', '1,cis-2,3-Propenetricarboxylic acid', 'MFCD00063184', 'hydrogen cis-aconitate', 'NSC 227901', '1-Propene-1,2,3-tricarboxylic acid, (E)-', 'WLN: QV1YVQU1VQ', 'bmse000705', 'SCHEMBL16935', 'cis-Aconitic acid, >=98%', '1,3-Propenetricarboxylic acid', '1-cis-2,3-Propenetricarboxylate', '1-propene-1,2,3-tricarboxylate', 'DTXSID30883449', 'NCI7616', '93371T1BXP', 'FEMA NO. 2010, Z-', '1-cis-2,3-Propenetricarboxylic acid', 'BBL012090', 'BDBM50036222', 'CCG-37620', 'NSC227901', 's4939', 'STK077565', 'cis-1-Propene-1,2,3-tricarboxylate', 'AKOS001426595', '(Z)-1-Propene-1,2,3-tricarboxylate', '(1Z)-1-Propene-1,2,3-tricarboxylate', 'NCGC00182966-03', '(1Z)-Propene-1,2,3-tricarboxylic acid', '1-Propene-1,3-tricarboxylic acid, cis-', 'AS-81537', '1-Propene-1,3-tricarboxylic acid, (Z)-', '1-propene-cis(1,2),3-tricarboxylic acid', '(1Z)-1-Propene-1,2,3-tricarboxylic acid', 'DB-336432', '1-Propene-1,2,3-tricarboxylic acid, trans', 'NS00069398', '1-Propene-1,2,3-tricarboxylic acid, (Z)-', 'EN300-18352', 'C00417', 'C16034', '1,2,3-PROPENETRICARBOXYLIC ACID,(TRANS)', 'AB01333406-02', '(Z)-PROP-1-ENE-1,2,3-TRICARBOXYLICACID', 'Q27104226', 'Z57204893', '70398F21-6D08-4F6F-8E72-7AD7EFC52A8B', 'InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1', 'aconitate', 'cis-Aconitic acid', '(Z)-Aconitic acid', '585-84-2']	174.016438	-0.4432999999999996	negative	mcebio	pluskal_mce_1D3_I12_id
GDSRMADSINPKSL-HSEONFRVSA-N	GDSRMADSINPKSL	OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O	OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	gamma-Cyclodextrin	['gamma-Cyclodextrin', '17465-86-0', 'Cyclooctaamylose', 'gamma cyclodextrin', 'Cyclomaltooctaose', 'Ringdex C', 'gamma-Dextrin', 'gamma-CD', '.gamma.-Cyclodextrin', 'Cavamax w8', 'Cyclodextrin, gamma-', 'KZJ0BYZ5VA', 'Ins no.458', 'Ins-458', 'DTXSID5047033', 'CHEBI:495056', 'MFCD00009595', 'E-458', 'Schardinger gamma-Dextrin', 'UNII-KZJ0BYZ5VA', 'Gamma cyclodextrin [NF]', 'g-cyclodextrin', 'Gammacyclodextrin', 'gamma -Cyclodextrin', 'EINECS 241-482-4', 'Schardinger ?-Dextrin', '1p2g', 'EC 241-482-4', 'SCHEMBL8768', 'gamma-Cyclodextrin, >=98%', 'GAMMA CYCLODEXTRIN [II]', 'CHEMBL3182126', 'DTXCID3027033', 'GAMMA-CYCLODEXTRIN [FCC]', 'BDBM36126', '.GAMMA.-CYCLODEXTRIN [MI]', 'GAMMA CYCLODEXTRIN [MART.]', 'GAMMA CYCLODEXTRIN [USP-RS]', 'Tox21_302303', 'AKOS037643646', 'CS-W020780', 'HY-W040040', 'ALFADEX IMPURITY B [EP IMPURITY]', 'NCGC00256143-01', 'AS-19609', 'CAS-17465-86-0', 'C-9140', 'F15410', 'gamma-Cyclodextrin, purum, >=98.0% (HPLC)', 'Q27225754', 'CYCLOOCTAKIS-(1->4)-(.ALPHA.-D-GLUCOPYRANOSYL)', 'Gamma Cyclodextrin, United States Pharmacopeia (USP) Reference Standard', 'gamma-Cyclodextrin, powder, BioReagent, suitable for cell culture, >=98%', 'Cyclomaltooctaose, Cyclooctaamylose, Schardinger gamma-Dextrin, gamma-Cyclodextrin', 'gamma-Cyclodextrin, produced by Wacker Chemie AG, Burghausen, Germany, >=90.0% cyclodextrin basis (HPLC)', 'gamma-Cyclodextrin, produced by Wacker Chemie AG, Burghausen, Germany, >=98% (on dry basis)', 'gamma-Cyclodextrin, Produced by Wacker Chemie AG, Burghausen, Germany, Life Science, 98.0-102.0% cyclodextrin basis', 'RCD', 'Cyclooctapentylose', 'Dexy Pearl gamma-100', 'WURCS=2.0/1,8,8/[a2122h-1a_1-5]/1-1-1-1-1-1-1-1/a1-h4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1', 'γ-Cyclodextrin', 'gamma-Cyclodextrin', 'γ-Cyclodextrin', '17465-86-0']	1296.422587	-17.40639999999998	both	mcebio	pluskal_mce_1D3_I12_id
BAVONGHXFVOKBV-UHFFFAOYSA-N	BAVONGHXFVOKBV	C=C(C)C1CC=C(C)C(O)C1	C=C(C)C1CC=C(C)C(O)C1	CARVEOL	['CARVEOL', '99-48-9', 'p-Mentha-6,8-dien-2-ol', 'p-Mentha-1,8-dien-6-ol', '2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol', 'L-Carveol', '(-)-Carveol', '1-Methyl-4-isopropenyl-6-cyclohexen-2-ol', '2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol', 'p-Mentha-1(6),8-dien-2-ol', '2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol', '5-Isopropenyl-2-methyl-2-cyclohexen-1-ol', '2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-', '5-isopropenyl-2-methylcyclohex-2-en-1-ol', '2-Methyl-5-isopropenyl-2-cyclohexen-1-ol', 'NSC 68313', '2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enol', '6,8-p-Menthadien-2-ol', 'DTXSID3024736', 'CHEBI:23046', '(Z)-Carveol', 'FEMA No. 2247', 'MFCD00062993', 'EINECS 202-757-4', '2-Methyl-5(1-methylethenyl)cyclohex-2-ene-1-ol', '2-Methyl-5-[1-methylethenyl]-2-cyclohexen-1-ol', '(1S-trans)-2-Methyl-5-(1-methylvinyl)cyclohex-2-en-1-ol', 'laevo-carveol', 'CCRIS 6219', 'p-Mentha-6,8-dien-2-ol (VAN)', 'BRN 1861032', 'a carveol', 'AI3-27596', 'MFCD00869995', 'laevo-(Z)-carveol', 'p-Mentha-6, l-', 'UPCMLD-DP073', 'Allyl 4-aminobutylcarbamate', 'SCHEMBL56868', '2-06-00-00102 (Beilstein Handbook Reference)', 'L-p-mentha-6-8-dien-2-ol', 'DTXCID104736', 'GTPL6417', 'CHEMBL1385229', 'UPCMLD-DP073:001', 'FEMA 2247', 'NSC68313', 'Tox21_200175', 'NSC-68313', 'AKOS015915605', 'CS-W018086', 'HY-W017370', 'CAS-99-48-9', 'NCGC00091404-01', 'NCGC00091404-03', 'NCGC00091404-04', 'NCGC00257729-01', 'WLN: L6UTJ AQ B1 EY1 & U1', 'AS-66951', 'SY319013', '1H-Imidazol-1-amine, 2-methyl-4-nitro-', 'DB-045454', 'DB-080605', 'NS00012077', '2-Methyl-5-(1-propen-2-yl)-2-cyclohexenol', 'D77822', '2-Cyclohexen-1-ol,2-methyl-5-(1-methylethenyl)-', 'Q2920205', '20307-86-2', 'FT-0603051', 'FT-0715464', 'CARVEOL', 'Carveol', '99-48-9']	152.120115	2.2797	missing	mcebio	pluskal_mce_1D3_I12_id
PYMYPHUHKUWMLA-LMVFSUKVSA-N	PYMYPHUHKUWMLA	O=CC(O)C(O)C(O)CO	O=C[C@H](O)[C@H](O)[C@H](O)CO	50-69-1	['50-69-1', '(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal', 'aldehydo-D-ribose', 'Ribose, D-', 'aldehydo-D-ribo-pentose', '34466-20-1', 'MFCD00135453', 'DTXSID6043917', 'D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde', '681HV46001', 'd(-)-ribose', 'C5H10O5', 'dl-Ribose', 'D-Ribose,(S)', 'D-ribose (open form)', 'RIBOSE [INCI]', 'D-RIBOSE [FHFI]', 'D-RIBOSE [MI]', 'D-RIBOSE [WHO-DD]', 'SCHEMBL22679', 'D-(-)-Ribose, 98%', 'CHEBI:47014', 'FEMA 3793', 'D-(-)-Ribose, >=98%', 'D-(-)-Ribose, >=99%', 'PYMYPHUHKUWMLA-LMVFSUKVSA-N', 'DTXSID101019160', 'BCP04566', 'Tox21_303971', 'AC7811', 'MFCD06799032', 's5544', 'AKOS016842327', 'BCP9000577', 'CCG-266199', 'CS-W019558', 'DB15073', 'HY-W018772', 'CAS-50-69-1', 'NCGC00357197-01', 'BCP0726000059', 'AM20100223', 'D-(-)-Ribose, for synthesis, 97-102%', 'EN300-105204', 'D-(-)-Ribose, Vetec(TM) reagent grade, 99%', 'A828251', '(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;D-Ribose', 'D-(-)-Ribose, plant cell culture tested, BioReagent', 'D-(-)-Ribose, suitable for cell culture, BioReagent', 'Q27120759', 'D-(-)-Ribose, >=99.0% (sum of enantiomers, HPLC)', 'D-Ribose; Ribose, D- (8CI); Ribose; D-(-)-Ribose', 'E5431ED6-777D-48C4-AE76-2B114FABE2D6', 'Z1255372712', 'Ribose, United States Pharmacopeia (USP) Reference Standard', 'Ribo-2,3,4,5-tetrahydroxyvaleraldehyde, D-', 'EINECS 200-059-4', 'BRN 1723081', 'UNII-681HV46001', 'RIBOXYL', 'RIBOSE [USP-RS]', '4-01-00-04211 (Beilstein Handbook Reference)', 'DTXCID4023917', 'FEMA NO. 3793', 'DB-030333', 'WURCS=2.0/1,1,0/[o222h]/1/', 'D-Ribose(mixture of isomers)', '50-69-1', 'D-Ribose(mixture of isomers)', '50-69-1']	150.052823	-2.7397000000000005	negative	mcebio	pluskal_mce_1D3_I12_id
IIYFAKIEWZDVMP-UHFFFAOYSA-N	IIYFAKIEWZDVMP	CCCCCCCCCCCCC	CCCCCCCCCCCCC	Tridecane	['Tridecane', 'N-TRIDECANE', '629-50-5', 'Tridekan', 'TRIDECANE, N-', 'A3LZF0L939', 'DTXSID6027266', 'CHEBI:35998', 'MFCD00008979', 'NSC-66205', 'Dodecane, methyl-', 'TRD', 'Tridecane, analytical standard', 'HSDB 5727', 'EINECS 211-093-4', 'NSC 66205', 'tridecan', 'UNII-A3LZF0L939', 'Tridecane, >=99%', 'Tridecane, 99.0%', 'TRIDECANE [INCI]', 'EC 211-093-4', 'N-TRIDECANE [HSDB]', 'Tridecane_GurudeebanSatyavani', 'CHEMBL135694', 'DTXCID307266', 'Tridecane-multiple sizes available', 'CH3-[CH2]11-CH3', 'NSC66205', 'Tox21_303043', 'LMFA11000001', 'STL301147', 'AKOS016011009', 'HY-W088037', 'NCGC00257175-01', 'CAS-629-50-5', 'LS-14257', 'DB-054344', 'CS-0128437', 'NS00010717', 'T0411', 'Q150788', '757DB156-6441-49B0-A824-1532074AC0F6', 'InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H', 'FT-0632663', 'Tridecane', 'Tridecane', '629-50-5']	184.219101	5.317300000000005	missing	mcebio	pluskal_mce_1D3_I12_id
QQXLDOJGLXJCSE-UHFFFAOYSA-N	QQXLDOJGLXJCSE	CN1C2CCC1CC(=O)C2	CN1C2CCC1CC(=O)C2	Tropinone	['Tropinone', '532-24-1', '8-Methyl-8-azabicyclo[3.2.1]octan-3-one', 'Tropanone', 'Tropanon', '3-Tropanone', '8-Azabicyclo[3.2.1]octan-3-one, 8-methyl-', 'Tropionone', '3-Tropinone', 'Tropinon', '1.alpha.H,5.alpha.H-Tropan-3-one', 'NSC 118012', '8-Methyl-8-azabicyclo(3.2.1)octan-3-one', '8-Azabicyclo(3.2.1)octan-3-one, 8-methyl-', '1alphaH,5alphaH-Tropan-3-one', '2A8CC8KA5F', 'MFCD00005549', 'NSC-118012', 'EINECS 208-530-6', '1Ah,5ah-tropan-3-one', 'UNII-2A8CC8KA5F', 'SCHEMBL113383', 'DTXSID30862133', 'HMS3604E08', 'HY-Y0135', 'STR05973', 'BBL033682', 'NSC118012', 's5687', 'STL370340', 'AKOS009156701', 'AC-1978', 'CS-W019976', 'PS-4518', 'AM20100122', 'NS00015331', '8-methyl-8-aza-bicyclo[3.2.1]octan-3-one', '8-methyl-8-azabicyclo-[3.2.1]octan-3-one', '8-methyl-8-azabicyclo[3.2.1]-octan-3-one', 'EN300-36457', 'C00783', '36EBAD2F-EED9-45EC-ABD8-2561A0A1AC8A', '3-Tropanone; 8-Methyl-8-azabicyclo[3.2.1]octan-3-one', 'F0001-1371', 'Z362847958', 'FT-0632322', 'Tropinone', 'Tropinone', '532-24-1']	139.099714	0.8120999999999999	positive	mcebio	pluskal_mce_1D3_I13_id
CBQJSKKFNMDLON-JTQLQIEISA-N	CBQJSKKFNMDLON	CC(=O)NC(Cc1ccccc1)C(=O)O	CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	N-Acetyl-L-phenylalanine	['N-Acetyl-L-phenylalanine', '2018-61-3', 'Ac-Phe-OH', 'Acetyl-L-phenylalanine', 'L-Phenylalanine, N-acetyl-', '(S)-2-Acetamido-3-phenylpropanoic acid', 'acetylphenylalanine', 'L-N-Acetylphenylalanine', '(2S)-2-acetamido-3-phenylpropanoic acid', 'Phenylalanine, N-acetyl-', 'N-Acetyl-3-phenyl-L-alanine', 'Alanine, N-acetyl-3-phenyl-, L-', 'NSC 45699', 'N-Acetyl-l-phenalanine', 'CHEBI:16259', 'NP5BT39467', 'MFCD00063158', 'UNII-NP5BT39467', 'NSC-45699', '5CR', 'EINECS 217-959-8', 'N-Ac-L-Phe', 'N-Acetyl Phenylalanine', 'N-Acetyl-Phenylalanine', 'N-Acetyl L-phenylalanine', 'Maybridge1_002391', '(2S)-2-(acetylamino)-3-phenylpropanoic acid', 'AFALANINE, (S)-', 'N-Acetyl-(S)-phenylalanine', 'CHEMBL55743', 'DivK1c_001143', 'SCHEMBL158613', 'ACETYLPHENYLALANINE, L-', 'HMS548E15', 'DTXSID20883539', 'N-ACETYLPHENYLALANINE, L-', '(+)-N-ACETYLPHENYLALANINE', 'HMS3264C06', 'Pharmakon1600-01506105', 'HY-Y0068', 'CCG-46423', 'NSC760131', 's6362', '(+)-N-ACETYL-L-PHENYLALANINE', 'AKOS001051290', 'AKOS015837745', 'AM82155', 'CS-W020567', 'NSC-760131', 'CDS1_000103', 'NCGC00264266-02', 'AC-24138', 'BP-12302', 'TS-00391', '(S)-2-acetylamino-3-phenyl-propionic acid', 'NS00014789', 'C03519', 'EN300-937150', 'M02987', 'AB01209616-01', 'AB01209616-04', 'AB01209616_05', 'N-Acetyl-L-phenylalanine, ReagentPlus(R), 99%', '(S)-2-(ACETYLAMINO)-3-PHENYLPROPANOIC ACID', 'J-300205', 'SR-01000636121-1', 'W-107639', 'BRD-K53205568-001-01-8', 'Q27101819', 'Z56968155', 'N-Acetyl-L-phenylalanine, Vetec(TM) reagent grade, 98%', '545BBBE7-685F-4C55-87D5-4AB08113ECE0', 'N-Ac-Phenylalanine', 'n-acetyl-l-phenylalanin', 'ACT07471', 'N-ALPHA-ACETYL-DL-PHENYLALANINE', 'N-Acetylphenylalanine', 'N-Acetyl-L-phenylalanine', 'N-Acetyl-L-phenylalanine', '2018-61-3']	207.089543	0.7636899999999998	negative	mcebio	pluskal_mce_1D3_I13_id
AUJXJFHANFIVKH-GQCTYLIASA-N	AUJXJFHANFIVKH	COC(=O)C=Cc1cc(OC)c(O)cc1	COC(=O)/C=C/c1cc(OC)c(O)cc1	Methyl ferulate	"['Methyl ferulate', 'Ferulic acid methyl ester', '2309-07-1', 'methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate', '22329-76-6', 'methyl 4-hydroxy-3-methoxycinnamate', 'trans-methylferulate', 'Ferulic acid methylester', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester', 'trans-Ferulic acid methyl ester', 'methyl trans-ferulate', 'CHEBI:67379', 'Methyl ferulate, (E)-', 'Y98BUA66RX', 'CINNAMIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER', 'methyl (E)-4-hydroxy-3-methoxycinnamate', 'methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'NSC 74548', 'NSC-74548', 'UNII-Y98BUA66RX', ""Methyl 4'-hydroxy-3'-methoxycinnamate"", 'BRN 2731141', 'CHEMBL32969', 'methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'AI3-23713', '2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, (2E)-', 'methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', '(E)-Methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate', '4-10-00-01779 (Beilstein Handbook Reference)', 'methyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate', 'MFCD00017208', 'FERULICACIDMETHYLESTER', 'bmse000609', 'bmse010229', 'Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate', '(E)-Ferulic acid methyl ester', 'NSC74548', 'BDBM50236705', 's5451', 'STK665368', 'AKOS003404666', 'AKOS025310509', 'CCG-266639', 'CS-W019429', 'GS-3694', 'HY-W018643', 'BS-48861', 'EN300-28623', '4-hydroxy-3-methoxy-cinnamic acid methyl ester', 'O11884', '(E)-4-hydroxy-3-methoxycinnamic acid methyl ester', '(E)4-hydroxy-3-methoxycinnamic acid methyl ester', 'A918603', 'methyl(E)-3-(4-hydroxy-3-methoxyphenyl)acrylate', 'J-014979', '4-HYDROXY-3-METHOXYCINNAMIC ACID METHYL ESTER', 'Q27135838', 'Z18704892', 'Methyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate', 'methyl(2e)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate', 'Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate', 'Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate #', 'methyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate', '3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid methyl ester', 'methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate', 'ALBB-026142', 'SZQ', 'Methyl ferulate', 'Ferulic acid methyl ester', '2309-07-1']"	208.073559	0.60747	missing	mcebio	pluskal_mce_1D3_I13_id
BTFQKIATRPGRBS-UHFFFAOYSA-N	BTFQKIATRPGRBS	Cc1ccccc1C=O	Cc1ccccc1C=O	2-Methylbenzaldehyde	['2-Methylbenzaldehyde', 'O-TOLUALDEHYDE', '529-20-4', '2-Tolualdehyde', '2-Formyltoluene', 'o-Toluylaldehyde', 'o-Tolylaldehyde', 'o-Toluic aldehyde', 'o-Methylbenzaldehyde', '2-Methyl-Benzaldehyde', 'Benzaldehyde, 2-methyl-', 'o-Methylbenazldehyde', 'Toluic aldehyde', 'NSC 103152', 'MFCD00003338', 'Q7E5H6W6BG', 'DTXSID1022051', 'CHEBI:27434', 'NSC-103152', 'o-Tolualdehyde-13C1 (carbonyl-13C)', 'DTXCID102051', 'CAS-529-20-4', 'CCRIS 4735', '138151-99-2', 'EINECS 208-452-2', 'o-Tolualdehyde, stabilized', 'UNII-Q7E5H6W6BG', 'AI3-21918', 'HSDB 7690', 'Ortho-tolualdehyde', 'o-Tolualdehyde, a', 'Boc-Tyr(But)-OH', '2-methyl benzaldehyde', 'o-Tolualdehyde, 97%', 'o-Tolualdehyde (8CI)', 'ORTHO TOLUALDEHYDE', 'TOLUALDEHYDE, O-', 'bmse000556', 'O-TOLUALDEHYDE [MI]', 'SCHEMBL58273', 'MLS002152916', 'CHEMBL1487138', 'BDBM85648', 'HMS3039B13', 'o-Tolualdehyde, >=96.5%, FG', 'o-Tolualdehyde, analytical standard', '2-METHYLBENZALDEHYDE [HSDB]', 'BCP26381', 'HY-Y0442', 'STR03092', 'FEMA NO. 3068, O-', 'Tox21_201764', 'Tox21_303012', 'NSC103152', 'AKOS000119537', 'CS-W008902', 'PS-4581', 's12292', 'NCGC00091709-01', 'NCGC00091709-02', 'NCGC00256526-01', 'NCGC00259313-01', 'AC-16954', 'PD158442', 'SMR001224516', 'SY001303', 'DB-021372', 'NS00013242', 'T0566', 'EN300-20424', '2-Tolualdehyde, stab. with 0.1% hydroquinone', 'A15625', 'C07214', 'doi:10.14272/BTFQKIATRPGRBS-UHFFFAOYSA-N.1', 'W-109552', 'Q26828655', 'F2190-0586', 'Z104478122', 'InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H', 'ortho-tolyl aldehyde', 'FT-0632309', '2-Methylbenzaldehyde', '2-Methylbenzaldehyde', '529-20-4']	120.057515	1.6981	missing	mcebio	pluskal_mce_1D3_I13_id
LQZZUXJYWNFBMV-UHFFFAOYSA-N	LQZZUXJYWNFBMV	CCCCCCCCCCCCO	CCCCCCCCCCCCO	1-DODECANOL	['1-DODECANOL', 'Dodecan-1-ol', 'Dodecyl alcohol', 'Dodecanol', 'Lauryl alcohol', '112-53-8', 'Undecyl carbinol', 'Dodecylalcohol', 'n-Dodecyl alcohol', 'Lauric alcohol', 'Laurinic alcohol', 'Pisol', '1-Dodecyl alcohol', 'n-Dodecan-1-ol', 'Duodecyl alcohol', '1-Hydroxydodecane', 'Siponol L5', 'Karukoru 20', 'Lauroyl alcohol', 'Lorol 5', 'Lorol 7', 'n-Dodecanol', 'Siponol 25', 'Lauryl 24', 'Alfol 12', 'Lorol 11', 'Sipol L12', 'Siponol L2', 'Dytol J-68', 'Dodecyl alcoho', 'Cachalot L-50', 'Cachalot L-90', 'Alcohol C-12', 'n-Lauryl alcohol', 'C12 alcohol', 'Lorol', 'Hainol 12SS', 'Conol 20P', 'Conol 20PP', 'Adol 10', 'Adol 12', 'EPAL 12', 'n-Lauryl alcohol, primary', 'Nacol 12-96', 'Hydroxydodecane', 'Lorol C 12', 'Adol 11', 'Lipocol L', 'Dodecanol-1', 'FEMA No. 2617', 'FEMA Number 2617', 'NAA 42', 'CO-1214', 'Lorol C 12/98', 'Alcohol C12', 'CO-1214N', 'CO-1214S', 'CCRIS 662', 'MA-1214', 'S 1298', 'HSDB 1075', 'NSC 3724', 'EINECS 203-982-0', 'MFCD00004753', 'UNII-178A96NLP2', 'BRN 1738860', 'Lorol C12', '27342-88-7', 'DTXSID5026918', 'CHEBI:28878', 'AI3-00309', 'LAUREX NC', '178A96NLP2', 'LAUREX L1', 'NSC-3724', 'Co-1214S1-dodecanol', 'DTXCID906918', 'NACOL 12-99 ALCOHOL', 'ALFOL 1216 CO ALCOHOL', 'EC 203-982-0', 'CO 12', '4-01-00-01844 (Beilstein Handbook Reference)', 'CACHALOT L-90 LAURYL ALCOHOL', '68551-07-5', 'Lauryl Alcohol; 1-Dodecanol', 'LAURYL ALCOHOL (USP-RS)', 'LAURYL ALCOHOL [USP-RS]', 'Dytol J-68 (VAN)', '1DO', 'CAS-112-53-8', 'Dodecanol, 1-', 'Sipol L 12', 'laurylalcohol', 'Lorol special', 'n-dodecylalcohol', 'EINECS 271-359-0', 'Philcohol 1200', '1-Dodecanol 100 microg/mL in Acetonitrile', '1-DODECANOL [MI]', '1-Dodecanol, 98.0%', 'SCHEMBL6844', '1-DODECANOL [HSDB]', 'LAURYL ALCOHOL [FCC]', 'CHEMBL24722', 'LAURYL ALCOHOL [FHFI]', 'LAURYL ALCOHOL [INCI]', 'C12H25OH', 'WLN: Q12', 'Lauryl alcohol, >=98%, FG', '1-dodecanol (ACD/Name 4.0)', '1-Dodecanol, analytical standard', 'NSC3724', '12 OH', '1-Dodecanol, reagent grade, 98%', 'BCP29203', 'CS-D1360', 'HY-Y0289', 'Tox21_202124', 'Tox21_300120', 'LMFA05000001', 'STL301829', 'Co 12Co-1214Co-1214N', 'AKOS009031450', 'DB06894', 'USEPA/OPP Pesticide Code: 001509', '1-Dodecanol, ACS reagent, >=98.0%', 'NCGC00164341-01', 'NCGC00164341-02', 'NCGC00164341-03', 'NCGC00253987-01', 'NCGC00259673-01', 'BP-31213', 'CS-16955', 'DB-003637', 'DB-312102', '1-Dodecanol, SAJ special grade, >=97.0%', '1-Dodecanol, Selectophore(TM), >=98.0%', '1-dodecanol; dodecyl alcohol; lauryl alcohol', 'D0978', 'NS00002080', '1-Dodecanol, Vetec(TM) reagent grade, 98%', 'EN300-20043', 'C02277', 'Q161617', 'Q-200121', 'Dodecan-1-ol;Dodecyl alcohol;Lauryl alcohol;Dodecanol', 'Z104476554', 'Lauryl alcohol, United States Pharmacopeia (USP) Reference Standard', 'FT-0607710', 'FT-0693265', '1-DODECANOL', '1-Dodecanol', '112-53-8']	186.198365	3.899600000000004	missing	mcebio	pluskal_mce_1D3_I13_id
AQYCMVICBNBXNA-UHFFFAOYSA-N	AQYCMVICBNBXNA	CC(CCC(=O)O)C(=O)O	CC(CCC(=O)O)C(=O)O	2-METHYLGLUTARIC ACID	['2-METHYLGLUTARIC ACID', '2-Methylpentanedioic acid', '617-62-9', '18069-17-5', 'alpha-Methylglutaric acid', 'Pentanedioic acid, 2-methyl-', 'Glutaric acid, 2-methyl-', '2-Methylglutarate', '.alpha.-Methylglutaric acid', '2-methyl-glutaric acid', 'Pentanedioic acid,2-methyl-', 'NSC408456', '2-methyl-pentanedioic acid', '2-Methylglutaric acid, 98%', 'DTXSID4021632', 'CHEBI:68567', 'U6769P7A6Y', 'NSC-5941', '(S)-2-Methylpentanedioic acid', 'NSC-408456', 'UNII-U6769P7A6Y', 'a-Methylglutarate', 'NSC 5941', 'EINECS 210-521-7', 'alpha-Methylglutarate', 'a-Methylglutaric acid', 'NSC 408456', '2-Methylpentanedioicacid', 'AI3-23452', 'EC 210-521-7', '2-Methylpentanedioic acid #', 'NCIOpen2_003777', 'SCHEMBL28750', '?-METHYLGLUTARIC ACID', '(+-)-2-Methylglutaric acid', 'dl-.alpha.-Methylglutaric acid', '(+/-)-2-methylglutaric acid', 'DTXCID001632', 'CHEMBL1971317', 'AQYCMVICBNBXNA-UHFFFAOYSA-', 'NSC5941', 'Tox21_200529', 'LMFA01170084', 'MFCD00002661', 's6110', 'AKOS000277661', 'AKOS025213151', 'CS-W018240', 'HY-W017524', 'SB44782', 'SB45797', '(R)-(+)-2-METHYLGLUTARICACID', 'NCGC00248678-01', 'NCGC00258083-01', '2-METHYLGLUTARIC ACID, (+/-)-', 'CAS-617-62-9', 'NCI60_003918', '2-METHYLPENTANEDIOIC ACID, (+/-)-', 'M1300', 'NS00007361', 'D91481', 'A853349', 'J-011539', 'Q22329225', '80C684B8-042B-4C69-AD48-DC2B43888084', 'InChI=1/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)', '2-methyl glutaric acid', '7-CHLOROPERFLUOROHEPTANOYLCHLORIDE', 'FT-0613045', 'FT-0613046', 'FT-0690326', 'FT-0693608', '2-METHYLGLUTARIC ACID', '2-Methylpentanedioic acid', '617-62-9']	146.057909	0.5718999999999997	negative	mcebio	pluskal_mce_1D3_I13_id
AFDXODALSZRGIH-QPJJXVBHSA-N	AFDXODALSZRGIH	COc1ccc(C=CC(=O)O)cc1	COc1ccc(/C=C/C(=O)O)cc1	4-Methoxycinnamic acid	['4-Methoxycinnamic acid', '830-09-1', '943-89-5', 'P-METHOXYCINNAMIC ACID', '3-(4-methoxyphenyl)acrylic acid', 'trans-4-Methoxycinnamic acid', '(E)-3-(4-Methoxyphenyl)acrylic acid', '(E)-3-(4-methoxyphenyl)prop-2-enoic acid', '(2E)-3-(4-methoxyphenyl)prop-2-enoic acid', 'para-methoxycinnamic acid', '2-Propenoic acid, 3-(4-methoxyphenyl)-', 'Cinnamic acid, p-methoxy-', '3-(4-Methoxyphenyl)-2-propenoic acid', '4-Methoxycinnamate', 'O-Methyl-p-coumaric acid', '2-Propenoic acid, 3-(4-methoxyphenyl)-, (2E)-', 'Cinnamic acid, 4-methoxy-', '4-Methoxycinnamicacid', '4-Methoxycinnamic acid, predominantly trans', '(E)-3-(4-methoxyphenyl)-2-propenoic acid', 'MFCD00004398', 'Bernel hydro', 'METHOXYCINNAMIC ACID, PARA', '(E)-4-METHOXYCINNAMIC ACID', '(E)-p-Methoxycinnamic acid', 'p-methoxycinnamate', 'NSC-5303', 'NSC-623437', 'CHEMBL95770', '4-Methoxy-(2E)-cinnamic acid', 'DTXSID1046059', 'trans-2-Propenoic acid, 3-(4-methoxyphenyl)-', '6G4ML8401A', 'NCGC00159448-02', '(E)-3-(4-Methoxy-phenyl)-acrylic acid', 'NSC 5303', 'EINECS 212-594-0', 'UNII-6G4ML8401A', 'AI3-23399', '4-Methoxy cinnamic acid', 'PMCA', 'P-Methoxy ciannamic acid', 'trans-3-(4-Methoxyphenyl)acrylic acid', 'CHEBI:48541', 'p-MeOCinnamicAcid', 'K3Z', 'EINECS 213-405-4', 'para-methoxycinnamate', '4-Methoxy cinnamate', 'P-Methoxy ciannamate', 'O-Methyl-p-coumarate', 'p-MCA', 'trans-4-Methoxycinnamate', 'O-Methyl-p-cumaric Acid', 'TRANS-3-(4-METHOXYPHENYL)-2-PROPENOIC ACID', 'bmse010212', 'trans-4-methoxycinnamic-acid', '2-Propenoic acid, 3-(4-methoxyphenyl)-, (E)-', 'SCHEMBL58699', '(E)-p-Methoxy-cinnamic acid', '30-09-1', 'MLS002473129', 'trans-4-methoxy-cinnamic acid', '3-(4-Methoxy-phenyl)-acrylate', 'DTXCID9026059', 'AFDXODALSZRGIH-QPJJXVBHSA-', 'AMY4119', 'NSC5303', 'CHEBI:143736', 'HMS1783A08', 'HMS2267B19', '(E)-3-(4-Methoxyphenyl)acrylate', '3-(4-methoxyphenyl)-2-Propenoate', 'BCP21420', 'HY-N1387', 'STR01310', 'Tox21_111674', 'BBL012085', 'BDBM50146453', 'NSC623437', 'STK005095', 'AKOS000118882', 'PS-5777', '(E)-3-(4-methoxyphenyl)-acrylic acid', 'NCGC00159448-03', 'NCGC00159448-04', 'AC-10371', 'CAS-943-89-5', 'PD061978', 'SMR000112200', '4-Methoxycinnamic acid, >=98.0% (GC)', 'p-Methoxycinnamic acid, predominantly trans', 'CS-0016807', 'M0576', 'NS00013547', 'EN300-312690', 'G60885', '(2E)-3-(4-Methoxyphenyl)-2-propenoic acid #', '4-Methoxycinnamic acid, predominantly trans, 99%', 'A837404', 'A840486', 'AE-641/00135031', 'W-100196', 'W-104154', 'Q63391599', 'Z56931888', '4-Methoxycinnamic acid;3-(4-Methoxyphenyl)acrylic acid', 'F1638-0067', '0C546A89-9721-4B4E-89EE-7EC28A9A3391', 'InChI=1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+', '(2E)-3-(4-METHOXYPHENYL)ACRYLIC ACID', '3-(4-methoxyphenyl)prop-2-enoic acid', '4-Methoxybenzeneacrylic acid', 'ALBB-011726', '4-Methoxycinnamic acid', '(E)-3-(4-Methoxyphenyl)acrylic acid', '943-89-5']	178.062994	1.27588	missing	mcebio	pluskal_mce_1D3_I13_id
WRQNANDWMGAFTP-UHFFFAOYSA-N	WRQNANDWMGAFTP	COC(=O)CC(C)=O	COC(=O)CC(C)=O	METHYL ACETOACETATE	['METHYL ACETOACETATE', 'Methyl 3-oxobutanoate', '105-45-3', 'Methylacetoacetate', 'Acetoacetic acid methyl ester', 'Methyl acetylacetate', 'Methyl 3-oxobutyrate', 'Butanoic acid, 3-oxo-, methyl ester', 'Methyl acetylacetonate', '3-Oxobutanoic acid methyl ester', 'Acetoacetic methyl ester', 'Acetoacetic acid, methyl ester', '1-Methoxybutane-1,3-dione', 'Methylacetoacetic acid', 'Methylester kyseliny acetoctove', '3-oxo-Butanoic acid methyl ester', 'CW4I82QAX1', 'Acetoacetic acid-methyl ester', '3-Oxobutyric Acid Methyl Ester', '3-oxo-butyric acid methyl ester', 'CHEMBL3186053', 'DTXSID9026716', 'MFCD00008784', 'CCRIS 2302', 'HSDB 1083', 'EINECS 203-299-8', 'UNII-CW4I82QAX1', 'Methylester kyseliny acetoctove [Czech]', 'AI3-06000', 'methyl acetoactate', 'methylaceto acetate', 'methyl aceto acetate', 'MeCOCH2COOMe', 'methyl-3-oxobutanoate', 'methyl 3-oxo-butyrate', 'Acetoacetate methyl ester', 'methyl acetoacetate(MAA)', 'Methyl 3-oxobutanoic acid', 'EC 203-299-8', 'SCHEMBL1162', 'Methyl acetoacetate, >=99%', 'aceto-acetic acid methyl ester', 'methyl 3-oxidanylidenebutanoate', 'DTXCID706716', 'METHYL ACETOACETATE [MI]', '3-oxobutanoic acid, methyl ester', 'CHEBI:166454', 'METHYL ACETOACETATE [HSDB]', 'HY-Y1298', 'Tox21_200162', 'BBL011420', 'BDBM50502126', 's3091', 'STL146527', 'AKOS000118978', 'Methyl acetoacetate, analytical standard', 'NCGC00248545-01', 'NCGC00257716-01', 'CAS-105-45-3', 'Methyl acetoacetate, ReagentPlus(R), 99%', 'A0650', 'CS-0017265', 'NS00004928', 'EN300-19130', 'D70329', 'A801244', 'Methyl acetoacetate, Lonza quality, >=99% (GC)', 'J-001423', 'J-522584', 'Methyl acetoacetate, Vetec(TM) reagent grade, 98%', 'Q63395658', 'F0001-0105', 'Z104472888', 'InChI=1/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H', 'Methyl acetoacetate, produced by Wacker Chemie AG, Burghausen, Germany, >=99.0% (GC)', 'acetoacetic acid methyl', 'FT-0621778', 'FT-0672079', 'Acetoacetate methyl ester; Methyl 3-oxobutanoate; Methyl 3-oxobutyrate; Methyl acetoacetate; Methyl acetylacetate', 'METHYL ACETOACETATE', 'Methyl acetylacetate', '105-45-3']	116.047344	0.1384999999999998	missing	mcebio	pluskal_mce_1D3_I13_id
KJPRLNWUNMBNBZ-QPJJXVBHSA-N	KJPRLNWUNMBNBZ	O=CC=Cc1ccccc1	O=C/C=C/c1ccccc1	cinnamaldehyde	['cinnamaldehyde', 'trans-Cinnamaldehyde', '14371-10-9', '104-55-2', 'Cinnamic aldehyde', '3-Phenylacrylaldehyde', '(E)-Cinnamaldehyde', 'Cinnamal', 'Zimtaldehyde', '2-Propenal, 3-phenyl-', '(2E)-3-phenylprop-2-enal', '3-Phenylpropenal', 'trans-Cinnamic aldehyde', 'Phenylacrolein', 'Cinnamylaldehyde', '(E)-3-phenylprop-2-enal', '(E)-3-Phenylpropenal', '(E)-3-Phenyl-2-propenal', '2-propenal, 3-phenyl-, (2E)-', 'Cassia aldehyde', '3-Phenylacrolein', '3-phenylprop-2-enal', 'Cinnemaldehyde', 'Cinnamyl aldehyde', 'Abion CA', 'Cinnamaldehyde, (E)-', 'trans-Cinnamylaldehyde', 'Benzylideneacetaldehyde', 'beta-Phenylcrolein', '3-Phenyl-2-propenal', '3-Phenyl-2-propenaldehyde', 'Acrolein, 3-phenyl-', '3-Fenylpropenal', 'FEMA No. 2286', '3-Phenyl-2-propen-1-al', 'trans-3-Phenyl-2-propenal', '(E)-Cinnamic aldehyde', 'NCI-C56111', '2-Propenal, 3-phenyl-, (E)-', '(2E)-3-phenylacrylaldehyde', '.beta.-phenylacrolein', 'CHEBI:16731', 'Cinnamaldehyde, trans-', '(E)-3-Phenyl-propenal', 'MFCD00007000', 'NSC-16935', 'NSC-40346', 'SR60A3XG0F', '(3E)-3-phenylprop-2-enal', '(2E)-3-Phenyl-2-propenal', 'CHEMBL293492', 'Aldehyd skoricovy', 'DTXSID6024834', 'XC-800', 'NCGC00091512-04', 'NSC 16935', 'WLN: VH1U1R', 'DTXCID504834', '3-phenyl-propenal', 'Caswell No. 221A', 'FEMA Number 2286', '3-Fenylpropenal [Czech]', 'Aldehyd skoricovy [Czech]', 'Cinnamic aldehyde (natural)', 'Hefty Dog and Cat Repellent', 'CAS-14371-10-9', 'CCRIS 3189', 'CCRIS 6222', 'Cinnamaldehyde [NF]', 'HSDB 209', 'EINECS 203-213-9', 'UNII-SR60A3XG0F', 'DTXSID1024835', 'EPA Pesticide Chemical Code 040506', 'BRN 0605737', 'BRN 1071571', 'e-cinnamaldehyde', 'AI3-00473', 'AI3-33275', 'transcinnamaldehyde', '|A-Phenylacrolein', 'trans cinnamaldehyde', 'CNMA', '(trans)-cinnamaldehyde', 'trans cinnamic aldehyde', 'trans-3-Phenylacrolein', 'CINNAMAL [INCI]', 'trans-3-phenyl-propenal', '(E)-phenylvinyl aldehyde', '(E)-3-phenylacrylaldehyde', 'bmse010257', 'Epitope ID:150921', 'CINNAMALDEHYDE [II]', 'CINNAMALDEHYDE [MI]', 'EC 203-213-9', 'trans-3-Phenylacrylaldehyde', 'Trans-Cinnamaldehyde ,(S)', 'SCHEMBL3441', 'trans-Cinnamaldehyde, 99%', '(E)-3-phenyl-acrylaldehyde', 'CINNAMALDEHYDE [FCC]', 'trans-Cinnamaldehyde; trans-3-Phenylacrylaldehyde', 'Cinnamaldehyde (trans), neat', 'CINNAMALDEHYDE [FHFI]', 'CINNAMALDEHYDE [HSDB]', '2-07-00-00273 (Beilstein Handbook Reference)', '4-07-00-00984 (Beilstein Handbook Reference)', 'MLS002454394', 'CINNAMALDEHYDE (TRANS)', 'trans-Cinnamaldehyde, >=99%', 'DTXCID904835', 'GTPL2423', '(E)-cinnamaldehyde (incorrect)', 'CINNAMALDEHYDE [USP-RS]', 'CINNAMALDEHYDE [WHO-DD]', 'trans-cinnamaldehyde (incorrect)', 'CHEBI:142921', 'HMS2268O08', 'HMS3885E04', 'HY-N0609', 'NSC16935', 'NSC40346', 'Tox21_111144', 'Tox21_200272', 'Tox21_201804', 'Tox21_303271', 'BDBM50203065', 's3763', 'STK397371', 'AKOS000119171', 'Cinnamaldehyde, natural, >=95%, FG', 'CCG-266119', 'DB14184', 'Cinnamaldehyde min. 98%, for synthesis', 'Cinnamaldehyde 100 microg/mL in Toluene', 'NCGC00091512-01', 'NCGC00091512-02', 'NCGC00091512-05', 'NCGC00091512-06', 'NCGC00091512-07', 'NCGC00257017-01', 'NCGC00257826-01', 'NCGC00259353-01', 'trans-Cinnamaldehyde, analytical standard', 'AS-12078', 'AS-75456', 'CAS-104-55-2', 'SMR000112334', 'trans-Cinnamaldehyde, >=98%, FCC, FG', '(E)-3-phenyl-2-propenal(E)-cinnamaldehyde', 'DB-003796', 'AM20060482', 'CS-0009609', 'NS00003408', 'EN300-19160', 'C00903', 'Cinnamaldehyde, Vetec(TM) reagent grade, 93%', 'D72477', 'EN300-735819', 'A801001', 'Q204036', 'W-205597', 'B99DD6C7-1C6D-4FE3-A172-54BFDB987683', 'Z3219847383', 'CINNAMALDEHYDE (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]', 'Cinnamaldehyde, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4', 'TRANS-CINNAMALDEHYDE (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]', 'Nat. Cinnamaldehyde', 'Cinnamaldehyde, Natural', 'NATURAL CINNAMIC ALDEHYDE', 'A14480', 'cinnamaldehyde', 'trans-Cinnamaldehyde', '14371-10-9']	132.057515	1.84399	missing	mcebio	pluskal_mce_1D3_I13_id
OUYCCCASQSFEME-MRVPVSSYSA-N	OUYCCCASQSFEME	NC(Cc1ccc(O)cc1)C(=O)O	N[C@H](Cc1ccc(O)cc1)C(=O)O	D-tyrosine	['D-tyrosine', '556-02-5', 'H-D-Tyr-OH', '(R)-2-amino-3-(4-hydroxyphenyl)propanoic acid', 'D-Tyr', '(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid', '3-(4-Hydroxyphenyl)-D-alanine', 'D-Tyrosin', 'CHEBI:28479', '(R)-TYROSINE', 'MFCD00063073', 'WQ5G9JQ7GC', 'CHEMBL1076637', '(R)-3-(p-Hydroxyphenyl)alanine', '(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid', 'DTY', 'D-(+)-Tyrosine', 'd-p-Tyrosine', 'DTyr', 'Tyrosine, d-', '(D)-Tyrosine', 'EINECS 209-112-6', 'UNII-WQ5G9JQ7GC', 'SCHEMBL20787', 'D-4-HYDROXYPHENYLALANINE', 'DTXSID50883441', 'CS-D1377', 'HY-Y0444', 'D-Tyrosine, ReagentPlus(R), 99%', 'BDBM50463198', 'AKOS015854094', 'AC-8668', 'AM82303', 'DB03839', 'NCGC00142608-01', 'NCGC00142608-02', 'AS-11715', 'D-Tyrosine, puriss., >=99.0% (NT)', 'D-Tyrosine, Vetec(TM) reagent grade, 99%', 'NS00080446', 'T1141', 'EN300-61693', 'C06420', 'M02937', 'T-9000', '(R)-2-Amino-3-(4-hydroxyphenyl)propionic acid', 'A830718', 'J-300275', 'Q16082044', 'Q27115118', 'Z969739284', '(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;D-Tyrosine', '1168FFD2-192C-4DB4-9161-4BF71A6C98C9', '(2R)-2-Amino-3-(4-hydroxyphenyl)propanoic acid; (R)-Tyrosine; D-p-Tyrosine', 'ACT04817', '(R)-2-Amino-3-(4-hydroxyphenyl)propionic acid, 3-(4-Hydroxyphenyl)-D-alanine', 'D-tyrosine', 'D-Tyrosine', '556-02-5']	181.073893	-0.17052	positive	mcebio	pluskal_mce_1D3_I14_id
SHVCSCWHWMSGTE-UHFFFAOYSA-N	SHVCSCWHWMSGTE	Cc1cc(=O)[nH]c(=O)[nH]1	Cc1cc(=O)[nH]c(=O)[nH]1	6-METHYLURACIL	['6-METHYLURACIL', '626-48-2', '2,4-Dihydroxy-6-methylpyrimidine', '6-methylpyrimidine-2,4(1H,3H)-dione', 'Pseudothymine', '6-Methyl-1H-pyrimidine-2,4-dione', '4-Methyluracil', '6-Methyl-2,4(1H,3H)-pyrimidinedione', '6-methylpyrimidine-2,4-diol', '2,4(1H,3H)-Pyrimidinedione, 6-methyl-', 'Uracil, 6-methyl-', '2,4-Pyrimidinediol, 6-methyl-', '2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-', 'NSC 9456', 'AWD 23-15', 'MFCD00006028', 'CHEBI:74733', '6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'CHEMBL1650614', 'DTXSID8052308', '5O052W0G6I', 'NSC-9456', 'Pseudothymine (VAN)', 'HSDB 5508', 'EINECS 210-949-4', '24PYRIMIDINEDIONE6methyl', 'Metacyl', 'Methacyl', 'UNII-5O052W0G6I', 'AI3-25472', '6-methyl uracil', '4-(6)-Methyluracil', 'METHYLURACIL, 4-', 'WLN: T6MVMVJ F1', 'SCHEMBL60308', '6-METHYLURACIL [MI]', '4-Methyl-2.6-dioxypyrimidin', 'METHYLURACIL [WHO-DD]', '6-methylpyrimidine-2,4-dione', '6-METHYLURACIL [HSDB]', 'DTXCID9030880', 'SCHEMBL21990343', '6-Methyluracil, 97% (HPLC)', 'NSC9456', 'HMS1762E01', '2,4-dihydroxy-6-methyl-pyrimidine', 'BCP26951', 'HY-Y1125', 'STR00504', '2,3H)-Pyrimidinedione, 6-methyl-', 'Tox21_304049', 'BDBM50106396', 'STL283926', 'STL426163', '6-methyl-2,4(1H,3H)pyrimidinedione', 'AKOS000120980', 'AKOS002303990', 'AC-2536', 'AM81337', 'SB57748', 'NCGC00357256-01', 'BP-12331', 'CAS-626-48-2', 'SY001859', '6-Methyl-2,4(1H,3H)-pyrimidinedione #', 'DB-016105', 'DB-292227', '2,4-DI HYDROXYL-6-METHYL PYRIMIDINE', 'CS-0017143', 'M0454', 'NS00035117', 'EN300-17078', 'A15712', 'D70607', '4-hydroxy-6-methyl-1,2-dihydro-pyrimidin-2-one', 'AB-323/25048156', '1-BOC-3-(2-FLUORO-BENZYLAMINO)-PIPERIDINE', 'Q-200556', 'Q4161980', 'Z56871945', 'F0322-0043', 'InChI=1/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9', '6MU', 'ACT07641', 'ALBB-022469', '2,4-dihydroxyl-6-methyl pyrimidine', 'BB 0256780', 'FT-0610121', '6-METHYLURACIL', '6-Methyluracil', '626-48-2']	126.042927	1.1166899999999995	missing	mcebio	pluskal_mce_1D3_I14_id
ZBPLOVFIXSTCRZ-UHFFFAOYSA-N	ZBPLOVFIXSTCRZ	Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1	Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1	Bromfenac	['Bromfenac', '91714-94-2', '2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid', 'Xibrom', 'Bromfenaco', 'Bromfenacum', 'Bromfenac [INN]', '2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid', 'Prolensa', 'Bromfenacum [Latin]', 'ISV-303', '2-Amino-3-(4-bromobenzoyl)benzeneacetic acid', 'AHR-10282', 'Bromday', '[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid', 'CHEBI:240107', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-', 'Bromfenac (INN)', 'Yellox', 'UNII-864P0921DW', '120638-55-3', 'AHR 10282', '864P0921DW', '2-{2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetic acid', 'DTXSID7040655', 'Bromfenaco [Spanish]', '[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid', 'Bromfenacum (Latin)', 'Bromfenac sodium hydrate', 'AHR-10282B', '(2-amino-3-(4-bromobenzoyl)phenyl)acetic acid', '(2-Amino-3-(4-bromo-benzoyl)-phenyl)-acetic acid', 'Sodium (2-amino-3-(4-bromobenzoyl)phenyl)acetate', '4mjq', 'BROMFENAC ACID', 'BROMFENAC [MI]', 'BROMFENAC [VANDF]', 'BROMFENAC [WHO-DD]', 'CHEMBL1077', 'SCHEMBL34411', 'MLS004774052', 'GTPL7131', '{2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetic acid', 'DTXCID5020655', 'S01BC11', 'ZBPLOVFIXSTCRZ-UHFFFAOYSA-N', 'HMS3741C05', 'HY-B1888', 'VEA63855', 'BDBM50248104', 'MFCD00864341', 'AKOS015998697', 'DB00963', 'GS-3830', 'SB17362', 'SMR003500721', 'CS-0013951', 'FT-0710423', 'NS00040696', 'D07541', 'EN300-7368459', 'A844048', 'A906783', 'SR-01000941476', 'J-519935', 'Q2487682', 'SR-01000941476-2', 'BRD-K47679368-323-01-3', '2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid', '27R', 'BromSite', 'DA-00968', 'Benzeneacetic acid,2-amino-3-(4-bromobenzoyl)-', 'Bromfenac (sodium hydrate)', 'BROMFENAC SODIUM', '91714-93-1', 'Bromfenac (sodium)', 'Bronuck', 'bromfenac sodium salt', 'Bromfenac sodium anhydrous', 'CHEBI:140536', 'AHR 10282B', 'Bromfenac monosodium salt sesquihydrate', 'sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate', '9X8YF771OU', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt', 'sodium 2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate', 'sodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate', '2-AMINO-3-(4-BROMOBENZOYL)BENZENEACETIC ACID SODIUM SALT', 'bromfenac sodium salt sesquihydrate', 'UNII-9X8YF771OU', 'sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate', 'MFCD03701673', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, sodium salt (1:1)', 'Bromfenac monosodium salt', 'CHEMBL751', 'SCHEMBL56644', 'HY-B1888A', 'DTXSID70273981', 'BROMFENAC SODIUM [WHO-DD]', 'AHR 10282R', 'HMS3652D21', 'HMS3885L13', 'AMY22137', 'BCP05811', 'Bromfenac sodium, >=98% (HPLC)', 'AC-149', 'BDBM50225143', 's4248', 'AKOS000280377', 'BROMFENAC MONOSODIUM SALT [MI]', 'AC-9334', 'CCG-268104', 'SB17363', 'BB164264', 'CS-0014295', 'FT-0602701', 'FT-0660252', 'SW219148-1', 'sodium 2-amino-3-(4-bromobenzoyl) phenylacetate', 'J-004372', 'Q-200752', 'sodium2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate', 'Q27225685', 'SODIUM (-AMINO-3-(P-BROMOBENZOYL)PHENYL)ACETATE', 'Sodium; [2-amino-3-(4-bromo-benzoyl)-phenyl]-acetate', 'Benzeneacetic acid,2-amino-3-(4-bromobenzoyl)-,monosodium salt', 'Ahr 10282b;AHR-10282; AHR10282; AHR 10282;sodium bromfenac', 'Bromfenac (monosodium salt sesquihydrate)', 'Bromfenac', 'Bromfenac (sodium hydrate)', '120638-55-3']	333.000055	2.34466	both	mcebio	pluskal_mce_1D3_I14_id
HEBKCHPVOIAQTA-IMJSIDKUSA-N	HEBKCHPVOIAQTA	OCC(O)C(O)C(O)CO	OC[C@H](O)C(O)[C@@H](O)CO	L-arabinitol	['L-arabinitol', 'L-arabitol', '7643-75-6', 'L-(-)-Arabitol', 'L-arabinol', 'L-lyxitol', 'Arabinitol, L-', '(2S,4S)-pentane-1,2,3,4,5-pentol', 'L-(-)-Arabinitol', '(2S,4S)-Pentane-1,2,3,4,5-pentaol', 'L-Arabit', 'CHEBI:18403', '45Z1K06N9V', 'MFCD00064290', '1,2,3,4,5-Pentahydroxypentane', 'UNII-45Z1K06N9V', 'Adonite Adonitol', 'NSC-83253', 'L-Arabinitol, (-)-Arabitol, L-(-)-Arabitol, L-Arabitol, L-Lyxitol, L-arabino-Pentitol, NSC 83253; Xylitol Imp. A (EP); Xylitol Impurity A', 'EINECS 231-582-6', 'NSC 83253', 'L-(+)-Arabitol', 'ARABITOL, L-', 'L-ARABINO-PENTITOL', '(-)-ARABITOL', 'bmse000068', 'bmse000802', 'bmse000869', 'Epitope ID:114706', 'ARABITOL L-FORM [MI]', 'SCHEMBL195279', 'L-ARABINITOL [USP-RS]', 'DTXSID30884411', 'L-(-)-Arabitol, >=98%', 'AMY31292', 'GEO-00238', 's6045', 'AKOS027320561', 'CCG-214165', 'CS-W020881', 'HY-W040141', 'AS-14209', 'A0518', 'NS00074074', 'A-8280', 'C00532', '(2S,4S)-pentane-1,2,3,4,5-pentol;Adonitol', 'A827622', 'A838703', 'A865484', 'Q27103054', 'C66BD5E8-5966-4CB8-8AD1-4DBC52950BBD', 'L-Arabinitol, European Pharmacopoeia (EP) Reference Standard', 'L-Arabinitol, United States Pharmacopeia (USP) Reference Standard', 'L-Arabinitol, Pharmaceutical Secondary Standard; Certified Reference Material', 'SST', 'WURCS=2.0/1,1,0/[h221h]/1/', 'L-arabinitol', 'L-Arabinitol', '7643-75-6']	152.068473	-2.9463000000000004	negative	mcebio	pluskal_mce_1D3_I14_id
IMKHDCBNRDRUEB-UHFFFAOYSA-N	IMKHDCBNRDRUEB	CC1(C)CCCC2(C)OC(=O)C=C12	CC1(C)CCCC2(C)OC(=O)C=C12	15356-74-8	['15356-74-8', 'DIHYDROACTINIDIOLIDE', '4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one', '17092-92-1', '(2,6,6-Trimethyl-2-hydroxycyclohexylidene)acetic acid lactone', '(+/-)-dihydroactinidiolide', '2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-', '4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one', '5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone', 'BH8469LVA9', 'MFCD06409997', 'Dihydroactinolide', '( inverted exclamation markA)-Dihydroactinidiolide', '4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-4H-Benzofuran-2-one', '4,5,7,7a-Tetrahydro-4,4,7a-trimethyl-2(6H)benzofuranone', '4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one', 'Dihydroactindiolide', 'UNII-BH8469LVA9', 'EINECS 239-390-4', 'R-(-)Dihydro actinidiolide', '( inverted exclamation markA)dihydro actinidiolide', 'SCHEMBL3503557', 'CHEMBL2271411', 'FEMA NO. 4020', 'DIHYDROACTINIDIOLIDE [MI]', 'DTXSID00864588', 'CHEBI:176780', '5,6,7,7a-Tetrahydro-4,4,7a-trimethylbenzofuran-2(4H)-one', '2-Hydroxy-2,6,6-trimethylcyclohexylideneacetic acid gamma-lactone', 'BDBM50595063', 'NSC357087', 'AKOS015902000', 'CS-W022041', 'DIHYDROACTINIDIOLIDE, (+/-)-', 'FS-3501', 'HY-W041301', 'SY113388', 'NS00051943', '4,4,7a-trimethyl-6,7-dihydro-5H-1-benzouran-2-one', 'Q27274663', '2(4H)-Benzofuranone,6,7,7a-tetrahydro-4,4,7a-trimethyl-', '2-Hydroxy-2,6,6-trimethylcyclohexylidene-1-acetic acid lactone', '2(4H)-Benzofuranone,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-', '2(4H)-Benzofuranone,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (S)-', '4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one #', '(2,6,6-TRIMETHYL-2-HYDROXYCYCLOHEXYLIDENE)ACETIC ACID .GAMMA.-LACTONE', '(+/-)-(2,6,6,-TRIMETHYL-2-HYDROXYCYCLOHEXYLIDENE)ACETIC ACID .GAMMA.-LACTONE [FHFI]', '4 pound not4 pound not7a-Trimethyl-5 pound not6 pound not7 pound not7a-tetrahydrobenzofuran-2(4H)-one', 'dihydroactinidolide', 'NSC-357087', 'FT-0624949', '4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzo[b]furan-2(4H)-one', '(±)-Dihydroactinidiolide', '15356-74-8', '(±)-Dihydroactinidiolide', '15356-74-8']	180.11503	2.438400000000001	positive	mcebio	pluskal_mce_1D3_I14_id
PVGATNRYUYNBHO-UHFFFAOYSA-N	PVGATNRYUYNBHO	O=C(CCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	O=C(CCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	GMBS	['GMBS', '80307-12-6', '4-Maleimidobutyric acid N-succinimidyl ester', 'N-(gamma-Maleimidobutyryloxy)succinimide', '2,5-Dioxopyrrolidin-1-yl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate', 'GMBS Crosslinker', '4-Maleimidobutyric acid N-hydroxysuccinimide ester', 'N-Succinimidyl 4-maleimidobutyrate', 'N-(4-Maleimidobutyryloxy)succinimide', '(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate', '(GMBS);4-Maleimidobutyric acid NHS', 'MFCD00036817', '1H-Pyrrole-2,5-dione, 1-(4-((2,5-dioxo-1-pyrrolidinyl)oxy)-4-oxobutyl)-', '1H-Pyrrole-2,5-dione, 1-[4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutyl]-', 'BUTYLETHYLDISULPHIDE', 'Z7GNH9BK5Z', 'SCHEMBL105903', 'Succinimidyl 4-maleimidylbutyrate', 'DTXSID60230240', 'PVGATNRYUYNBHO-UHFFFAOYSA-N', 'AMY21536', 'Succinimidyl 4-(maleimido)butanoate', '4-Maleimidobutyric Acid-NHS(GMBS)', 'AKOS015894342', 'CS-W022734', 'HY-W041994', 'N-y-maleimidobutyryloxy succinimide ester', 'AS-10474', 'BP-31232', 'SY035046', 'EN300-105191', 'gamma-maleimidobutyric acid n-succinimidyl ester', 'N-(gamma-Maleimidobutyryloxy) succinimidyl ester', 'A864707', 'N-Succinimidyl 4-Maleimidobutyrate [Cross-linking Reagent]', '4-Maleimidobutyric acid N-hydroxysuccinimide ester, >=98.0% (HPLC)', '1H-Pyrrole-1-butanoic acid, 2,5-dihydro-2,5-dioxo-, 2,5-dioxo-1-pyrrolidinyl ester', '2,5-Dioxopyrrolidin-1yl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate', 'GMBS;2,5-dioxopyrrolidin-1-yl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate;GMBS', 'FT-0604086', '1198779-64-4', 'GMBS', 'GMBS', '80307-12-6']	280.069536	-0.7012000000000007	missing	mcebio	pluskal_mce_1D3_I14_id
HYZJCKYKOHLVJF-UHFFFAOYSA-N	HYZJCKYKOHLVJF	c1ccc2[nH]cnc2c1	c1ccc2[nH]cnc2c1	BENZIMIDAZOLE	"['BENZIMIDAZOLE', '51-17-2', '1H-Benzimidazole', '1H-Benzo[d]imidazole', '1,3-Benzodiazole', 'Benzoimidazole', 'o-Benzimidazole', '3-Azaindole', 'Benziminazole', 'Benzoglyoxaline', 'Azindole', '1,3-Diazaindene', '1H-1,3-benzodiazole', '1H-Benzoimidazole', 'Benzimidazol', ""N,N'-Methenyl-o-phenylenediamine"", 'NSC 759', 'CCRIS 5967', 'Hbzim', 'BZI', 'Hbim', 'CHEBI:41275', 'HSDB 2797', 'NSC-759', 'EINECS 200-081-4', 'UNII-E24GX49LD8', 'BRN 0109682', 'E24GX49LD8', 'DTXSID8024573', 'AI3-03737', 'MFCD00005585', 'DTXCID704573', '5-23-06-00196 (Beilstein Handbook Reference)', 'benzimidazole phase betaetha', 'benzimidazole phase alphalpha', 'benzimidazole phase gammaamma', 'CAS-51-17-2', '26985-65-9', 'bezimidazole', 'benz-imidazole', '1H-benzimidazol', '4dsu', 'Benzimidazole, 98%', '1,3-Benzodiazole, BZI', 'BENZIMIDAZOLE [MI]', 'Epitope ID:140095', 'SCHEMBL6009', 'SCHEMBL6010', 'BENZIMIDAZOLE [HSDB]', 'BENZIMIDAZOLE [INCI]', 'WLN: T56 BM DNJ', 'MLS001066336', '1H-1,3-BENZIMIDAZOLE', 'BDBM7939', 'CHEMBL306226', 'F3366-5347', 'NSC759', 'SCHEMBL5197771', 'CHEBI:36622', 'HMS2233D03', 'HMS3370L16', 'HY-Y1825', 'Tox21_202107', 'Tox21_303321', 'Analytical Reagent,>98.0%(HPLC)', 'STK397462', 'AKOS000119163', 'AM81999', 'CS-W019944', 'DB02962', 'PS-5765', 'NCGC00091255-01', 'NCGC00091255-02', 'NCGC00257173-01', 'NCGC00259656-01', 'SMR000471839', 'SY012765', 'DB-002016', 'B0054', 'NS00010836', 'EN300-33475', 'C02009', 'D70829', 'Q415190', 'W-105914', 'InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9', '((non-Isotopelabelled)Benzimidazole-13C6', 'FT-0606545', 'BENZIMIDAZOLE', 'Benzimidazole', '51-17-2']"	118.053098	1.1344799999999997	positive	mcebio	pluskal_mce_1D3_I14_id
NOOLISFMXDJSKH-UHFFFAOYSA-N	NOOLISFMXDJSKH	CC1CCC(C(C)C)C(O)C1	CC1CCC(C(C)C)C(O)C1	MENTHOL	"['MENTHOL', 'dl-Menthol', '1490-04-6', '2-Isopropyl-5-methylcyclohexanol', '15356-70-4', '89-78-1', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-', 'Menthyl alcohol', 'p-Menthan-3-ol', 'Mentholum', 'Caswell No. 540', 'Mineral ice', 'Hexahydrothymol', '5-methyl-2-propan-2-ylcyclohexan-1-ol', '3-Hydroxy-p-menthane', 'CCRIS 9231', '(+/-)-Menthol', 'EINECS 216-074-4', 'Neomenthol', 'Menthol [USP]', 'EPA Pesticide Chemical Code 051601', 'rac-Menthol', 'HSDB 593', 'DTXSID8029650', 'AI3-08161', 'Therapeutic mineral ice', 'Menthol, dl-', '5-Methyl-2-(1-methylethyl)cyclohexanol', '2-Isopropyl-5-methylcyclohexan-1-ol', ""Fisherman's friend lozenges"", 'DTXCID30805', '5-methyl-2-(propan-2-yl)cyclohexan-1-ol', 'CHEBI:25187', '(1R,2S,5R)-Menthol', 'EC 216-074-4', 'Menthol (USP)', 'MFCD00001484', '(1S, 2S, 5R)-(+)-Neomenthol', '491-01-0', 'Menthol 1000 microg/mL in Acetonitrile', 'Racemic menthol', 'FEMA No. 2665', '3-p-Menthanol', 'Menthol, cis-1,3,trans-1,4-', 'MEGGEZONE', 'MFCD00062983', '491-02-1', 'DL-ISOMENTHOL', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-', '3-p-Menthol', '(+/-)-p-Menthan-3-ol', 'CAS-1490-04-6', 'Robitussin Cough Drops', '(1R,2R,5R)-Isomenthol', 'UNII-L7T10EIP3A', '(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol', '5-Methyl-2-(1-methylethyl)-cyclohexanol', 'Menthol racemate', 'MFCD00062980', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-', '2-Isopropyl-5-methyl-cyclohexanol', '(-)menthol', 'NCGC00159382-02', '(-) menthol', '4-Isopropyl-1-methylcyclohexan-3-ol', 'BOHENAO', 'Menthol, 99%', 'dl-Menthol (JP17)', '1-methyl-4-isopropyl-3-hydroxycyclohexane', 'MENTHOL (II)', 'MENTHOL (MART.)', 'MENTHOL, UNSPECIFIED', 'SCHEMBL4612', 'L7T10EIP3A', 'Menthol, (.+/-.)-', 'Menthol, puriss., 99.0%', 'CHEMBL256087', 'DL-Menthol, analytical standard', 'MENTHOL (USP MONOGRAPH)', 'LEVOMENTHOL OR RACEMENTHOL', 'MENTHOL, UNSPECIFIED FORM', 'SALONPAS COMPONENT MENTHOL', 'AMY3077', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.beta.,5.beta.)]-', ""Fisherman's friend lozenges (TN)"", 'BDBM248162', 'HMS3744K19', '2-Isopropyl-5-methylcyclohexanol #', 'BCP27552', 'BCP31841', 'CS-M3737', 'HY-N1369', 'menthol crystals; 15356-70-4', 'MENTHOL COMPONENT OF SALONPAS', 'Tox21_200010', 'Tox21_303464', '1-Methyl-4-isopropyl-3-cyclohexanol', 'DL-Menthol, >=95%, FCC, FG', '( inverted exclamation markA)-Menthol', 'AKOS000119740', 'AKOS016843634', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.alpha.,5.beta.)-', 'AM81446', 'SB35230', 'SB44308', 'SB44857', '(2R)-2-isopropyl-5-methyl-cyclohexanol', 'Menthol, SAJ special grade, >=98.0%', 'NCGC00159382-03', 'NCGC00159382-04', 'NCGC00159382-05', 'NCGC00159382-06', 'NCGC00257403-01', 'NCGC00257564-01', '1ST40117', 'HY-75161', 'SY004225', 'SY010603', 'SY073200', 'SY157908', 'VS-02042', 'Levomenthol; D-(-)-Menthol; (-)-Menthol', 'CS-0016777', 'FT-0600039', 'FT-0604399', 'FT-0604426', 'FT-0604430', 'FT-0620596', 'FT-0625488', 'FT-0695077', 'FT-0695078', 'FT-0695079', 'M0321', 'NS00001027', 'EN300-19914', 'LEVOROTATORY-MENTHOL OR RACEMIC-MENTHOL', '(+/-)-Menthol, racemic, >=98.0% (GC)', '2-Isopropy-5-methylcyclohexanol-1,2,6,6-d4', 'D04849', 'D04918', 'E80543', '(1S,2R,5R)-2-isopropyl-5-methyl-cyclohexanol', 'A808833', 'A809442', 'J-500418', 'Q27109870', 'Menthol-plus it inverted exclamation markas 3 isomers-1,2,6,6-d4', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-(.+/-.)-', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1R-(1.alpha.,2.alpha.,5.beta.)]-', 'L-Menthol; (-)-Menthol; Levomenthol; Menthomenthol;2-isopropyl-5-methyl-cyclohexanol;Menthol', '5-methyl-2-(propan-2-yl)cyclohexanol', '(+/-)-Neoisomenthol', 'MFCD00062979', 'BBL009325', 'STK802468', 'DB-063989', 'Racementhol', 'MENTHOL', 'DL-Menthol', '89-78-1']"	156.151415	2.4395000000000007	missing	mcebio	pluskal_mce_1D3_I14_id
BJEPYKJPYRNKOW-UHFFFAOYSA-N	BJEPYKJPYRNKOW	O=C(O)CC(O)C(=O)O	O=C(O)CC(O)C(=O)O	malic acid	['malic acid', 'DL-malic acid', '6915-15-7', '2-Hydroxybutanedioic acid', '617-48-1', '2-Hydroxysuccinic acid', 'malate', 'hydroxysuccinic acid', 'Butanedioic acid, hydroxy-', 'hydroxybutanedioic acid', 'Kyselina jablecna', 'Pomalus acid', 'Malic acid, DL-', 'Deoxytetraric acid', 'Hydroxybutandisaeure', 'Musashi-no-Ringosan', 'dl-Hydroxybutanedioic acid', 'Caswell No. 537', 'DL-2-hydroxybutanedioic acid', 'Monohydroxybernsteinsaeure', 'FDA 2018', 'R,S(+-)-Malic acid', 'alpha-Hydroxysuccinic acid', 'Malicum acidum', 'Pomalous acid', 'Succinic acid, hydroxy-', 'FEMA Number 2655', '2-Hydroxyethane-1,2-dicarboxylic acid', 'Kyselina jablecna [Czech]', 'Malic acid [NF]', 'Aepfelsaeure', 'FEMA No. 2655', 'CCRIS 2950', 'CCRIS 6567', '(+/-)-Malic acid', 'EPA Pesticide Chemical Code 051101', 'HSDB 1202', 'Kyselina hydroxybutandiova', 'Kyselina hydroxybutandiova [Czech]', 'd,l-malic acid', 'AI3-06292', 'H2mal', 'EINECS 210-514-9', 'EINECS 230-022-8', 'UNII-817L1N4CKP', 'NSC 25941', 'NSC-25941', 'Apple acid', '817L1N4CKP', 'CHEBI:6650', 'INS NO.296', 'DTXSID0027640', 'E296', 'INS NO. 296', 'INS-296', 'Malic acid, L-', 'L-Malic acid-1-13C', 'BUTANEDIOIC ACID, HYDROXY-, (S)-', 'MLS000084707', 'DTXCID107640', 'E-296', '(+-)-1-Hydroxy-1,2-ethanedicarboxylic acid', 'EC 210-514-9', 'EC 230-022-8', 'NSC25941', 'Malic acid (NF)', 'DL-MALIC-2,3,3-D3 ACID', 'MFCD00064212', 'SMR000019054', 'DL-Apple Acid', 'HYDROXYBUTANEDIOIC ACID, (+/-)-', 'MALIC ACID (II)', 'MALIC ACID [II]', '(R)-Hydroxybutanedioic acid', '(S)-Hydroxybutanedioic acid', 'MALIC ACID (USP-RS)', 'MALIC ACID [USP-RS]', '(+-)-Malic acid', 'R-Malic acid', 'MALIC ACID (EP MONOGRAPH)', 'MALIC ACID (USP IMPURITY)', 'MALIC ACID [EP MONOGRAPH]', 'MALIC ACID [USP IMPURITY]', 'Butanedioic acid, 2-hydroxy-, (2S)-', 'CAS-6915-15-7', 'L-(-)-MalicAcid', '(+/-)-2-Hydroxysuccinic acid', '143435-96-5', 'Hydroxybutanedioic acid, (-)-', '(+-)-Hydroxysuccinic acid', 'NSC 9232', 'Hydroxybutanedioic acid, (+-)-', 'Racemic malic acid', '180991-05-3', '(+/-)-HYDROXYSUCCINIC ACID', 'Malic Acid1524', '.+-.-Malic acid', 'Opera_ID_805', '2-hydroxyl-succinic acid', 'DL-Malic acid, 99%', 'MALIC ACID [MI]', 'MALIC ACID,(DL)', '2-Hydroxydicarboxylic acid', 'MALIC ACID [FCC]', 'SCHEMBL856', '2-hydroxy-butanedioic acid', 'bmse000046', 'bmse000904', 'MALIC ACID [INCI]', 'MALIC ACID [VANDF]', 'Malic acid-, (L-form)-', 'DL-Malic acid, >=99%', 'HYOSCYAMINEHYDROBROMIDE', 'Oprea1_130558', 'Oprea1_624131', 'MALIC ACID [WHO-DD]', 'butanedioic acid, 2-hydroxy-', 'Butanedioic acid, (.+-.)-', 'GTPL2480', '2-HYDROXY-SUCCINIC ACID', 'CHEMBL1455497', 'BDBM92495', 'DL-Malic acid, FCC, >=99%', 'HMS2358H06', 'HMS3371C13', 'DL-Malic acid, analytical standard', 'HY-Y1311', 'STR03457', 'Tox21_201536', 'Tox21_300372', 's9001', 'HYDROXYBUTANEDIOIC ACID [HSDB]', 'AKOS000120085', 'AKOS017278471', 'AM81418', 'CCG-266122', 'DB12751', 'DL-Malic acid, ReagentPlus(R), 99%', 'NCGC00043225-02', 'NCGC00043225-03', 'NCGC00254259-01', 'NCGC00259086-01', 'DL-Malic acid, >=98% (capillary GC)', 'SY003313', 'SY009804', 'DL-Malic acid, ReagentPlus(R), >=99%', 'DL-Malic acid 1000 microg/mL in Methanol', 'DL-Malic acid, USP, 99.0-100.5%', 'CS-0017784', 'E 296', 'EU-0067046', 'M0020', 'NS00008011', 'DL-Malic acid, SAJ first grade, >=99.0%', 'EN300-19229', 'A19426', 'C00711', 'C03668', 'D04843', 'DL-Malic acid, Vetec(TM) reagent grade, 98%', 'M-0825', 'AB00443952-12', 'Malic acid, meets USP/NF testing specifications', '4-ethoxyphenyltrans-4-propylcyclohexanecarboxylate', 'L023999', 'Q190143', 'D-Hydroxysuccinic acid; (R)-Hydroxybutanedioic acid', 'Q-201028', '0C9A2DC0-FEA2-4864-B98B-0597CDD0AD06', 'F0918-0088', 'Z104473230', 'MALIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Malic acid, United States Pharmacopeia (USP) Reference Standard', 'MALIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'Malic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'DL-Malic acid, meets analytical specification of FCC, E296, 99-100.5% (alkalimetric)', 'DL-hydroxysuccinic acid', 'MFCD00064213', 'DL-Malic acid-2-[13C]', 'DL-HYDROXYSUCOINIC ACID', 'DL(+/-)-MALIC ACID', 'DL-HYROXYBUTANEDIOIC ACID', 'STL283959', '(+/-)-HYDROXYBUTANEDIOIC ACID', 'DB-016133', 'FT-0605225', 'FT-0625484', 'FT-0625485', 'FT-0625539', 'FT-0632189', 'DL-Malic acid 1000 microg/mL in Acetonitrile', 'Hydroxybutanedioic acid; E 296', 'malic acid', 'Malic acid', '6915-15-7']	134.021523	-1.0934	negative	mcebio	pluskal_mce_1D3_I14_id
RADKZDMFGJYCBB-UHFFFAOYSA-N	RADKZDMFGJYCBB	Cc1ncc(CO)c(C=O)c1O	Cc1ncc(CO)c(C=O)c1O	pyridoxal	['pyridoxal', 'Pyridoxaldehyde', '66-72-8', '3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde', '3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde', 'Piridoxal', '4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-', 'EINECS 200-630-8', 'NSC 19613', 'BRN 0383768', 'CHEBI:17310', 'Oprea1_534980', '3-Hydroxy-5-hydroxymethyl-2-methyl-4-pyridincarbaldehyd', '3THM379K8A', 'DTXSID4046020', '3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde', '3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde', '3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxaldehyde', 'NCGC00142580-03', '2-methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine', 'DTXCID2026020', 'CAS-66-72-8', 'NSC19613', 'UNII-3THM379K8A', 'Pyridocalx', 'nchembio.93-comp2', 'PYRIDOXAL [MI]', 'bmse000110', 'PYRIDOXAL [WHO-DD]', 'SCHEMBL29906', '5-21-13-00044 (Beilstein Handbook Reference)', 'MLS003876810', 'CHEMBL102970', 'EX-A576', 'AIDS006783', 'AIDS-006783', 'Tox21_111561', 'BBL004877', 'BDBM50366979', 'STL137770', 'AKOS000634540', 'Tox21_111561_1', 'DB00147', 'GS-3388', 'NCGC00142580-01', 'NCGC00142580-04', 'NCGC00142580-05', 'AS-83252', 'SMR002533344', 'HY-107469', 'CS-0028583', 'NS00014912', 'EN300-24934', 'C00250', 'D82489', 'Q3065731', '1,3-Dihydro-6-methylfuro[3,4-c]pyridine-1,7-diol', '6-methyl-1,3-Dihydro-furo[3,4-c]pyridine-1,7-diol', '849ADF16-456D-4BAB-A7EA-93A4C9D428AF', 'Z56922082', '3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde #', '4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl- (9CI)', 'MFCD00464806', '65-22-5', 'Pyridoxal hydrochloride', 'Pyridoxal HCl', '3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride', '2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine hydrochloride', 'MFCD00012809', '3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde, hydrochloride', 'Pyridoxal, hydrochloride', '3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde hydrochloride', '1416KF0QBC', '3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde hydrochloride', '4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride', 'NSC-19613', 'Pyridoxal-d3 Hydrochloride', '3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde HCl', '3-Hydroxy-5-(hydroxymethyl)-2-methyl-isonicotinaldehyde hydrochloride', 'pyridoxalhydrochloride', 'EINECS 200-602-5', 'UNII-1416KF0QBC', '3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride', 'Pyridoxal, HCl', 'Pyridoxal-(methyl-[d3])', 'SCHEMBL50601', 'Pyridoxal hydrochloride, 99%', 'CHEMBL543846', 'DTXSID0058774', 'CHEBI:131529', 'ACT03485', 'ALBB-021353', 'BCP09066', 'YWB02349', 'PYRIDOXAL HYDROCHLORIDE [MI]', 'AC1788', 's3111', 'AKOS008966955', '4-Pyridinecarboxaldehyde, hydrochloride', 'HY-W027446', 'PYRIDOXAL HYDROCHLORIDE [WHO-DD]', 'WLN: T6NJ B1 CQ DVH E1Q &GH', 'AC-30879', 'AS-15123', 'BP-12520', 'Pyridoxal hydrochloride, >=99% (HPLC)', 'Pyridoxal hydrochloride, >=99.5% (T)', 'SY036134', 'DB-054778', 'CS-0071470', 'FT-0631287', 'P0559', 'EN300-17336', 'A835026', 'Pyridoxal hydrochloride 100 microg/mL in Methanol', '3-Hydroxy-5-hydroxymethyl-2-methyl-4-pyridinal, HCl', 'Q27225156', 'F0001-1752', '3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehydehydrochloride', '3-Hydroxy-5-hydroxymethyl-2-methylisonicotinaldehyde hydrochloride', '4-formyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium chloride', '3-Hydroxy-5-hydroxymethyl-2-methyl-pyridine-4-carbaldehyde hydrochloride', '4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride (1:1)', 'Pyridoxal hydrochloride, BioReagent, suitable for cell culture, suitable for insect cell culture', 'pyridoxal', 'Pyridoxal hydrochloride', '65-22-5']	167.058243	-0.22612	positive	mcebio	pluskal_mce_1D3_I15_id
QUNWUDVFRNGTCO-UHFFFAOYSA-N	QUNWUDVFRNGTCO	Cn1c(=O)[nH]c2c(c1=O)n(C)cn2	Cn1c(=O)[nH]c2c(c1=O)n(C)cn2	paraxanthine	['paraxanthine', '1,7-Dimethylxanthine', '611-59-6', 'p-Xanthine', '1,7-Dimethyl-1H-purine-2,6(3H,7H)-dione', '1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-', 'Xanthine, 1,7-dimethyl-', 'Caffeine Impurity F', '3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione', '1,7-dimethyl-3H-purine-2,6-dione', '1,7-dimethyl-Xanthine', '1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'NSC-400018', 'CHEMBL1158', 'DTXSID2052281', 'CHEBI:25858', 'MFCD00005727', 'Q3565Y41V7', 'EINECS 210-271-9', 'NSC 400018', 'BRN 0197907', 'UNII-Q3565Y41V7', '2,6-Dihydroxy-1,7-dimethylpurine', 'PXT', '1,7-Dimethyl-1H-purine-2,6-dione', 'Paraxanthine(72%)', 'Spectrum2_001733', 'Spectrum3_000774', 'Spectrum4_001207', 'Spectrum5_001506', 'Lopac-D-5385', 'PARAXANTHINE [INCI]', 'Lopac0_000389', 'BSPBio_002448', 'KBioGR_001614', '5-26-13-00554 (Beilstein Handbook Reference)', 'MLS000859929', 'DivK1c_000081', 'SCHEMBL232702', 'SPECTRUM2300170', 'SPBio_001806', 'SCHEMBL4651937', 'DTXCID2030853', 'HMS500E03', 'KBio1_000081', 'KBio3_001668', '1,7-Dimethylxanthine/Paraxanthine', 'NINDS_000081', 'HMS2231K19', 'HMS3261M19', 'HMS3370A12', '6-hydroxy-1,7-dimethylpurin-2-one', 'Tox21_303803', 'Tox21_500389', 'BDBM50042210', 'CCG-39489', 'NSC400018', 'Paraxanthine (1,7-Dimethylxanthine)', '1,7-Dimethylxanthine, ~98%, solid', 'AKOS015913484', 'CS-W017214', 'HY-W016498', 'LP00389', 'SDCCGSBI-0050376.P003', 'IDI1_000081', 'NCGC00015347-01', 'NCGC00015347-02', 'NCGC00015347-03', 'NCGC00015347-04', 'NCGC00015347-05', 'NCGC00015347-06', 'NCGC00015347-07', 'NCGC00015347-09', 'NCGC00093817-01', 'NCGC00093817-02', 'NCGC00093817-03', 'NCGC00093817-04', 'NCGC00261074-01', 'NCGC00357087-01', 'AS-64037', 'CAFFEINE IMPURITY F [EP IMPURITY]', 'CAS-611-59-6', 'SMR000326790', 'DB-005072', 'Eur J Pharmacol 179: 295 (1990)', '1H-Purine-2, 3,7-dihydro-1,7-dimethyl-', '3-(4-METHOXY-1-NAPHTHYL)ACRYLICACID', 'D5696', 'EU-0100389', 'NS00010640', 'D 5385', 'D94772', 'EN300-1666036', 'A853055', 'Q419223', 'SR-01000075184', '1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #', '1,7-Dimethylxanthine 100 microg/mL in Acetonitrile', 'SR-01000075184-1', 'BRD-K24084088-001-02-2', 'BRD-K24084088-001-06-3', 'CAFFEINE MONOHYDRATE IMPURITY F [EP IMPURITY]', 'Z1255430986', '1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (Paraxanthine; 1,7-Dimethylxanthine)', '1,7-DIMETHYL-3,7-DIHYDRO- 1H-PURINE-2,6-DIONE (Caffeine Impurity F), Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13', '1,7-Dimethylxanthine-[13C4,15N3]', 'FT-0632550', 'FT-0673516', 'paraxanthine', 'Paraxanthine', '611-59-6']	180.064725	0.3316599999999999	positive	mcebio	pluskal_mce_1D3_I15_id
ZRSNZINYAWTAHE-UHFFFAOYSA-N	ZRSNZINYAWTAHE	COc1ccc(C=O)cc1	COc1ccc(C=O)cc1	4-Methoxybenzaldehyde	['4-Methoxybenzaldehyde', '123-11-5', 'P-ANISALDEHYDE', 'Anisic aldehyde', 'Anisaldehyde', 'p-Methoxybenzaldehyde', 'Aubepine', 'Benzaldehyde, 4-methoxy-', '4-Anisaldehyde', 'p-Formylanisole', 'Crategine', 'Obepin', 'p-Anisic aldehyde', 'para-anisaldehyde', '4-Methoxy-benzaldehyde', 'Formylanisole, p-', 'anisal', 'Caswell No. 051E', 'FEMA No. 2670', 'NSC 5590', 'CCRIS 821', '4-methoxy benzaldehyde', 'MFCD00003385', 'para-methoxybenzaldehyde', 'p-Methoxybenzaldehyde (natural)', 'HSDB 2641', 'EINECS 204-602-6', 'UNII-9PA5V6656V', 'p-methoxy benzaldehyde', 'DTXSID2026997', 'AI3-00223', '9PA5V6656V', 'NSC-5590', '50984-52-6', 'p-Methoxybenzaldehyde-13C6', 'CHEMBL161598', 'DTXCID906997', 'CHEBI:28235', 'EC 204-602-6', 'P-ANISALDEHYDE (USP-RS)', 'P-ANISALDEHYDE [USP-RS]', 'p-Anisaldehyde,p-Methoxybenzaldhyde', 'CAS-123-11-5', 'MEPYRAMINE MALEATE IMPURITY P (EP IMPURITY)', 'MEPYRAMINE MALEATE IMPURITY P [EP IMPURITY]', 'anisaldehyd', 'Anis aldehyde', 'FEMA 2670', '4-methoxybenzaldehye', '4-methoxybezaldehyde', 'EINECS 256-891-3', 'Anisaldehyde (para)', 'P-Anisaldehyde,(S)', '4-methoxylbenzaldehyde', 'p-Anisaldehyde, 8CI', '4-methoxybenzylaldehyde', 'BRN 0471382', 'p-Anisaldehyde, 98%', 'p-Anisaldehyde, Reagent', 'benzaldehyde, 4-methoxy', 'para-methoxy benzaldehyde', '4-(methyloxy)benzaldehyde', 'bmse010130', 'WLN: VHR DO1', 'ANISALDEHYDE [INCI]', 'SCHEMBL1100', 'P-ANISALDEHYDE [MI]', '68894-36-0', 'MLS002152921', 'P-ANISALDEHYDE [HSDB]', 'p-Methoxybenzylidenemalonitrile', '4-methoxybenzene carboxaldehyde', 'PARA- METHOXYBENZALDEHYDE', 'NSC5590', 'HMS3039F08', 'p-Anisaldehyde, analytical standard', 'P-METHOXYBENZALDEHYDE [FCC]', 'HY-Y0740', 'p-Anisaldehyde, natural, 98%, FG', 'P-METHOXYBENZALDEHYDE [FHFI]', 'Tox21_201943', 'Tox21_303331', 'AC7808', 'BDBM50139370', 's5086', 'STL194068', 'AKOS000118814', 'CCG-214805', 'CS-W020189', 'p-Anisaldehyde (4-Methoxybenzaldehyde)', 'p-Anisaldehyde, for synthesis, 98.0%', 'NCGC00090807-01', 'NCGC00090807-02', 'NCGC00257076-01', 'NCGC00259492-01', 'p-Anisaldehyde, >=97.5%, FCC, FG', 'AC-10379', 'CS-11005', 'SMR001224521', 'SY001689', 'DB-012818', 'A0480', 'BENZALDEHYDE,4-METHOXY  MFC8 H8 O2', 'NS00003331', 'EN300-16096', '4-08-00-00252 (Beilstein Handbook Reference)', 'A805017', 'Q174937', 'Q-100105', 'Z53833125', 'F2190-0575', 'p-Anisaldehyde, primary pharmaceutical reference standard', 'p-Anisaldehyde, certified reference material, TraceCERT(R)', 'p-Anisaldehyde, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H', '4-(Methoxy-d3)benzaldehyde', 'NATURAL ANISIC ALDEHYDE', 'p-Methoxy Benzaldehyde, Natural', '3-Chlorobenzenesulfonyl chloride, 98%', 'FT-0617622', 'FT-0662227', 'FT-0662228', '4-Methoxybenzaldehyde', '4-Methoxybenzaldehyde', '123-11-5']	136.052429	0.99058	negative	mcebio	pluskal_mce_1D3_I15_id
HOVAGTYPODGVJG-VEIUFWFVSA-N	HOVAGTYPODGVJG	COC1OC(CO)C(O)C(O)C1O	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	Methyl alpha-D-mannopyranoside	['Methyl alpha-D-mannopyranoside', '617-04-9', 'Methyl a-D-mannopyranoside', 'Methyl alpha-D-mannoside', 'Methyl-alpha-D-mannopyranoside', 'alpha-Methyl-D-mannoside', 'methyl |A-d-mannopyranoside', 'alpha-Methyl mannopyranoside', '1-O-Methyl-alpha-D-mannopyranoside', 'alpha-D-Methyl mannoside', 'Methyl-alpha-D-mannoside', '(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol', 'alpha-Methyl-D-(-)-mannoside', 'CHEBI:43943', 'C7H14O6', '.alpha.-D-Mannopyranoside, methyl', 'NSC 1225', 'MFCD00063262', 'alpha-Methyl-D-mannopyranoside', '(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol', 'CHEMBL195368', '25281-48-5', 'O1-Methyl-Mannose', 'Methylmannoside', 'METHYL ?-D-MANNOSIDE', 'Methyl .alpha.-D-mannoside', 'Methyl .alpha.-D-mannopyranoside', 'Methyl alpha-D-mannoside (VAN)', '2jdn', '2jdy', 'EINECS 210-502-3', 'Mannopyranoside, methyl, .alpha.-D-', 'a-methyl-D-mannoside', 'a-Methyl D-mannoside', 'NSC 224429', '1ws5', '2bv4', 'alpha-Methyl D-mannoside', 'methyl -d-mannopyranoside', 'Epitope ID:145662', '.alpha.-D-Methyl mannoside', '.alpha.-Methyl-D-mannoside', 'Methyl-alphaD-mannopyranoside', 'SCHEMBL136446', 'alpha-D-Mannopyranoside, methyl', '-;Methyl alpha-D-mannopyranoside', '.alpha.-Methyl-D-mannopyranoside', 'DTXSID10897266', 'Methyl-.alpha.-D-mannopyranoside', 'Mannopyranoside, methyl, alpha-D-', 'AMY31295', 'BDBM50166886', 'CCG-53954', 's5047', '1-O-Methyl-.alpha.-D-mannopyranoside', 'AKOS016010476', 'DB01979', 'HY-W039897', 'AS-58701', 'CS-0098154', 'M0368', 'NS00069872', 'Methyl alpha-D-mannopyranoside, >=99% (GC)', 'F16319', 'A868645', 'SR-01000643077-1', 'Q27093072', 'Methyl alpha-D-mannopyranoside, for microbiology, >=99.0%', '35B8275C-EB56-4981-81A0-8E358215B1A9', '(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4,5-triol', 'O1-METHYL-MANNOSE; methyl alpha-D-mannoside; methyl D-mannoside; methyl mannoside', 'WURCS=2.0/1,1,0/[a1122h-1a_1-5_1*OC]/1/', 'Methyl α-D-mannopyranoside', 'Methyl alpha-D-mannopyranoside', 'Methyl α-D-mannopyranoside', '617-04-9']	194.079038	-2.5673	negative	mcebio	pluskal_mce_1D3_I15_id
KBPUBCVJHFXPOC-UHFFFAOYSA-N	KBPUBCVJHFXPOC	CCOC(=O)c1cc(O)c(O)cc1	CCOC(=O)c1cc(O)c(O)cc1	Ethyl 3,4-dihydroxybenzoate	['Ethyl 3,4-dihydroxybenzoate', '3943-89-3', 'Ethyl protocatechuate', '3,4-Dihydroxybenzoic Acid Ethyl Ester', 'Protocatechuic acid ethyl ester', 'Benzoic acid, 3,4-dihydroxy-, ethyl ester', 'MFCD00002199', '4YGJ96WTBG', 'CHEMBL486216', 'DTXSID2057732', 'NSC-86130', 'Ethyl-3,4-dihydroxybenzoate', 'EDHB', 'UNII-4YGJ96WTBG', 'EINECS 223-529-0', 'NSC 86130', 'EC 223-529-0', '3,4-DHBEEOP', 'SCHEMBL39791', 'Ethyl-3,4-dihydroxy-benzoate', 'DTXCID3031521', 'Protocatechuic acid, ethyl ester', 'CHEBI:132364', 'Ethyl 3,4-dihydroxybenzoate (Protocatechuic acid ethyl ester)', 'AMY40110', 'BCP26356', 'NSC86130', 'Tox21_113836', 'BDBM50428394', 'NSC619681', 'AKOS015856218', 'Protocatechuic acid ethyl ester, 97%', 'AC-9614', 'CS-W017125', 'FD16015', 'HY-W016409', 'NSC-619681', 'PS-4053', '3,4-Dihydroxy-benzoic acid ethyl ester', '3,4-Dihydroxybenzoic acid, ethyl ester', 'Benzoic acid,4-dihydroxy-, ethyl ester', 'NCGC00253717-01', 'SY017737', 'CAS-3943-89-3', 'DB-013234', 'A6602', 'D0571', 'NS00006102', 'SR-01000944711', 'Q3277971', 'SR-01000944711-1', 'W-106433', 'F0001-1109', 'InChI=1/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H', '3,4-dihydroxyethyl benzoate', 'ACT08393', 'FT-0625754', 'Ethyl 3,4-dihydroxybenzoate', 'Ethyl 3,4-dihydroxybenzoate', '3943-89-3']	182.057909	0.29497	negative	mcebio	pluskal_mce_1D3_I15_id
FNAZRRHPUDJQCJ-UHFFFAOYSA-N	FNAZRRHPUDJQCJ	CCCCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCCCC	HENEICOSANE	"['HENEICOSANE', 'n-Heneicosane', 'Henicosane', '629-94-7', 'UNII-I93S5U5DMP', 'I93S5U5DMP', 'EINECS 211-118-9', 'AI3-36479', 'DTXSID9047097', 'CHEBI:32931', 'HSDB 8351', 'CH3-[CH2]19-CH3', 'MFCD00009346', 'Eicosane, methyl-', 'CH3-(CH2)19-CH3', 'henicosan', 'Henicosane #', 'Heneicosane, 98%', 'Heneicosane; n-Heneicosane', 'Heneicosane, analytical standard', 'DTXCID7027097', 'LMFA11000572', 'AKOS015902468', 'HY-W089845', 'AS-56310', 'DB-054362', 'CS-0132444', 'H0367', 'NS00012510', 'D90848', 'Q150955', 'FD8EC3D3-E6A2-47B6-9E26-13A115192857', ""(S)-(-)-2,2'-Bis(diphenylphosphino)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl (R)-H8-BINAP"", 'FT-0632670', 'HENEICOSANE', 'Heneicosane', '629-94-7']"	296.344301	8.438100000000006	missing	mcebio	pluskal_mce_1D3_I15_id
TZJLGGWGVLADDN-UHFFFAOYSA-N	TZJLGGWGVLADDN	CC(=O)CCc1cc2c(cc1)OCO2	CC(=O)CCc1cc2c(cc1)OCO2	PIPERONYL ACETONE	['PIPERONYL ACETONE', '55418-52-5', 'Piperonylacetone', '4-(3,4-Methylenedioxyphenyl)-2-butanone', '4-(1,3-Benzodioxol-5-yl)butan-2-one', '4-(1,3-Benzodioxol-5-yl)-2-butanone', '2-Butanone, 4-(1,3-benzodioxol-5-yl)-', 'FEMA No. 2701', '3,4-Methylenedioxybenzylacetone', '4-(Benzo[d][1,3]dioxol-5-yl)butan-2-one', 'DTXSID0047161', '081VVC9H34', 'NSC-405365', '4-(3,4-Methylenedioxy)phenyl-2-butanone', '2-Butanone, 4-[1,3-benzodioxol-5-yl]-', 'EINECS 259-630-1', 'NSC 405365', 'UNII-081VVC9H34', 'AI3-20251', 'Heliotropylacetone', 'SCHEMBL7406', 'CHEMBL3184992', 'DTXCID8027161', 'PIPERONYL ACETONE [INCI]', 'FEMA 2701', 'CHEBI:173930', '2-Butanone,3-benzodioxol-5-yl)-', 'Tox21_302658', 'MFCD00016910', 'NSC405365', 's6139', 'STK735570', 'AKOS001021134', 'HY-W027872', '4-(1,3-dioxaindan-5-yl)butan-2-one', 's11734', 'NCGC00256806-01', 'AS-15349', '4-(1,3-Benzodioxol-5-yl)-2-butanone #', 'CAS-55418-52-5', 'DB-052726', '4-(2H-1,3-benzodioxol-5-yl)butan-2-one', 'CS-0071896', 'NS00013158', '4-[3,4-(methylenedioxy) phenyl]butan-2-one', 'EN300-01368', '4-(1,1-Dimethylethyl)cyclohexanol (cis+trans)', '4-(3,4-Methylenedioxyphenyl)-2-butanone, 9CI', '2-BUTANONE, 4-(1,3-BENZODIOXOL-5-YL)', 'A830635', 'SR-01000523985', '4-(3,4-Methylenedioxyphenyl)-2-butanone, >=99%', 'Q-200400', 'SR-01000523985-1', 'Q27236344', 'Z56795046', '4-(3,4-METHYLENEDIOXYPHENYL)-2-BUTANONE [FHFI]', 'Heliotropyl acetone', 'dulcinyl', 'ALBB-023550', 'PIPERONYL ACETONE', 'Piperonyl acetone', '55418-52-5']	192.078644	0.95737	missing	mcebio	pluskal_mce_1D3_I16_id
MEFKEPWMEQBLKI-AIRLBKTGSA-O	MEFKEPWMEQBLKI	C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	S-adenosyl-L-methionine	"['S-adenosyl-L-methionine', 'S-adenosylmethionine', 'Ademetionine', '485-80-3', 'AdoMet', 'SAMe', 'Donamet', 'S-adenosyl methionine', 'adenosylmethionine', 'CHEBI:15414', 'CHEMBL224120', 'Methionine, S-adenosyl-', ""S-(5'-Adenosyl)-L-methionine"", '(R)-S-adenosyl-L-methionine', '(S)-S-adenosyl-L-methionine', ""S-(5'-deoxyadenosin-5'-yl)-L-methionine"", 'S-adenosyl-methionine', '(R,S)-AdoMet', '(S,S)-AdoMet', '[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium', '2-S-adenosyl-L-methionine', 'SAM', 'NCGC00167546-02', 'ademethionine', 'AdoMe', ""Adenosine, 5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-"", ""Adenosine, 5'-((L-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, hydroxide, inner salt"", 'bmse000059', 'SCHEMBL25177', 'SCHEMBL59293', '(+)-[6]-Gingerol; (S)-(+)-[6]Gingerol; (S)-[6]Gingerol', 'SCHEMBL599664', 'S-(5-Adenosyl)-L-methionine', 'GTPL4786', 'CHEBI:33440', 'CHEBI:33442', 'DTXSID20110014', 'MEFKEPWMEQBLKI-AIRLBKTGSA-O', 'BDBM50513996', 'AKOS025310126', 'AM84912', 'NCGC00167546-01', 'NS00069863', 'S-Adenosylmethionine (protonated carboxy group)', 'Q27115647', 'Q27115649', 'Q56071634', ""5'-Deoxyadenosine-5'-L-methionine disulfate ditosylate"", ""5'-Deoxyadenosine-5'-L-methionine disulphate ditosylate"", ""(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine"", ""[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", ""5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-adenosine"", ""(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt"", ""(R)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", ""(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", '[(3R)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium', '[(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium', '[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium', '5 inverted exclamation marka-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5 inverted exclamation marka-deoxyadenosine', '5invertedexclamationmarka-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5invertedexclamationmarka-deoxyadenosine', 'Active methionine', 'S-Adenosyl-L-Methionine Disulphate Tosylate', ""S-(5'-Adenosyl)methionine-S-ium"", '97540-22-2', 'S-Adenosyl-L-methionine (disulfate tosylate)', 'S-Adenosyl-L-Methionine Disulfate p-toluenesulfonate', 'MFCD01674068', 'CS-W018556', 'HY-W017770', 'S-Adenosyl-L-methioninedisulfatetosylate', 'DS-15934', '((S)-3-Amino-3-carboxypropyl)(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl)sulfonium hydrogen sulfate 4-methylbenzenesulfonate sulfate', ""Adenosine,5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-, sulfate(salt), 4-methylbenzenesulfonate (salt) sulfate (salt) (1:1:1:1)"", 'Ademetionine (disulfate tosylate); S-Adenosyl methionine (disulfate tosylate); AdoMet (disulfate tosylate)', 'S-adenosyl-L-methionine', 'S-Adenosyl-L-methionine (disulfate tosylate)', '97540-22-2']"	399.144515	-2.731229999999996	positive	mcebio	pluskal_mce_1D3_I16_id
SEHFUALWMUWDKS-UHFFFAOYSA-N	SEHFUALWMUWDKS	O=C(O)c1c(F)c(=O)[nH]c(=O)[nH]1	O=C(O)c1c(F)c(=O)[nH]c(=O)[nH]1	5-Fluoroorotic acid	['5-Fluoroorotic acid', '703-95-7', '5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid', '5-Fluoroorotate', 'Fluoroorotic acid', 'Orotic acid, 5-fluoro-', '5-Fluoro orotic acid', '5-FOA', 'ENT-26398', 'NSC 31712', 'Ro 2-9945', '5-Fluorouracil-4-carboxylic acid', 'WR 152520', '5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylic acid', '4-Pyrimidinecarboxylic acid, 5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo-', 'MLS000737636', 'MFCD00042526', '7IA9OUC93E', 'FOA', '1,2,3,6-Tetrahydro-2,6-dioxo-5-fluoro-4-pyrimidinecarboxylic acid', 'NSC-31712', 'SMR000393806', '4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-5-fluoro-', '5-Fluoroorotic acid (VAN)', 'EINECS 211-876-0', 'UNII-7IA9OUC93E', 'C5H3FN2O4', 'AI3-26398', 'Orotic acid, 5-fluoro- (VAN)', 'FOT', '5-fluoro-orotic acid', '5-Fluoro-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid', '5-Fluoroorotic acid;5-FOA', 'SCHEMBL44527', 'WLN: T6VMVMJ EVQ FF', 'cid_69711', 'FLUOROOROTIC ACID, 5-', 'CHEMBL1232805', 'BDBM47470', '5-FLUORO-6-CARBOXYURACIL', '5-Fluoroorotic acid, 98.0%+', 'DTXSID90220573', '5-FLUOROOROTIC ACID [MI]', '5-Fluorouracil-6-carboxylic Acid', 'HMS2759G19', 'NSC31712', 's9873', 'AKOS005207200', 'CS-W017535', 'HY-W016819', 'SB57260', '4-Pyrimidinecarboxylic acid, 5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo-, monohydrate', '5-Fluorouracil-4-carboxylic acid hydrate', 'NCGC00246927-01', 'AC-10068', 'AS-14168', 'PD069649', 'SY001827', 'RO-2-9945', 'WR-152520', 'F0382', 'NS00042450', '5-Fluoroorotic Acid Monohydrate (Ultra Pure)', 'EN300-746693', 'F-6300', '2,6-Dihydroxy-5-fluoropyrimidine-4-carboxylic acid', '5-fluoro-2,4-diketo-1H-pyrimidine-6-carboxylic acid', 'Q18207160', '1,3,6-Tetrahydro-2,6-dioxo-5-fluoro-4-pyrimidinecarboxylic acid', '4-Pyrimidinecarboxylic acid,2,3,6-tetrahydro-2,6-dioxo-5-fluoro-', '5-fluoranyl-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid', '5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid', '5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylicacid', '4-Pyrimidinecarboxylic acid,5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo-', '5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid', 'Fluoroorotic Acid, Ultra Pure', 'ACT03077', 'FT-0620427', '5-Fluoroorotic acid', '5-Fluoroorotic acid', '703-95-7']	174.007685	0.64557	missing	mcebio	pluskal_mce_1D3_I16_id
HXFOXFJUNFFYMO-BYPYZUCNSA-N	HXFOXFJUNFFYMO	CC(=O)NC(CC(N)=O)C(=O)O	CC(=O)N[C@@H](CC(N)=O)C(=O)O	4033-40-3	['4033-40-3', 'N-Acetylasparagine', 'N-Acetyl-L-asparagine', '(S)-2-Acetamido-4-amino-4-oxobutanoic acid', 'N2-Acetyl-L-asparagine', 'AC-ASN-OH', 'Nalpha-Acetyl-L-asparagine', 'N|A-Acetyl-L-asparagine', '(2S)-2-acetamido-4-amino-4-oxobutanoic acid', 'n-alpha-acetyl-l-asparagine', 'Acetyl-L-asparagine', 'D0P42N84Z6', 'Asparagine, N2-acetyl-', '(2S)-3-carbamoyl-2-acetamidopropanoic acid', '(S)-2-Acetamido-4-amino-4-oxobutanoicacid', 'na-acetyl-l-asparagine', 'acetylasparagine', 'UNII-D0P42N84Z6', 'AcAsn', 'NSC-186895', 'EINECS 223-716-7', 'NSC 186895', 'a-N-Acetyl-L-asparagine', 'L-Asparagine, N2-acetyl-', 'N alpha -Acetyl-L-asparagine', 'SCHEMBL468797', 'CHEMBL4778641', 'EX-A7843F', 'CHEBI:139582', 'HXFOXFJUNFFYMO-BYPYZUCNSA-N', 'DTXSID401035921', 'Nalpha-Acetyl-L-asparagine, 98%', 'ASPARAGINE, N2-ACETYL-, L-', 'MFCD00066023', 's2989', '.ALPHA.-N-ACETYL-L-ASPARAGINE', 'AKOS016843261', 'AM81557', 'CS-W017514', 'FD21163', 'HY-W016798', 'AS-48981', 'NS00015180', 'EN300-871074', 'W-106362', 'Q27275946', '3-carbamoyl-2-acetamidopropanoic acid', '4033-40-3', '(S)-2-acetamido-4-amino-4-oxobutanoic acid', '4033-40-3']	174.064057	-1.5488999999999988	missing	mcebio	pluskal_mce_1D3_I16_id
JXTHNDFMNIQAHM-UHFFFAOYSA-N	JXTHNDFMNIQAHM	O=C(O)C(Cl)Cl	O=C(O)C(Cl)Cl	DICHLOROACETIC ACID	"['DICHLOROACETIC ACID', '79-43-6', '2,2-Dichloroacetic acid', 'Dichloracetic acid', 'Dichloroethanoic acid', 'Acetic acid, dichloro-', 'Dichlorethanoic acid', ""Urner's liquid"", 'Bichloracetic acid', 'Dichloroacetate', 'Bichloroacetic Acid', 'DCA (acid)', 'DICHLORO-ACETIC ACID', 'Acetic acid, 2,2-dichloro-', 'Kyselina dichloroctova', 'NSC 2654', 'DCA', 'NSC-2654', '9LSH52S3LQ', 'DTXSID2020428', '2,2-DichloroaceticAcid-1-13C', 'CHEBI:36386', 'MFCD00004223', 'NCGC00091444-02', 'DTXCID20428', 'CAS-79-43-6', 'Dichloroacetic acid (IUPAC)', 'SMR000059158', 'TF4', 'Kyselina dichloroctova [Czech]', 'CCRIS 4016', 'HSDB 6894', 'EINECS 201-207-0', 'UN1764', 'UNII-9LSH52S3LQ', 'BRN 1098596', 'AI3-18370', 'Dichloressigsaeure', 'dicloroacetic acid', 'DKhUK', 'dichloro acetic acid', 'WLN: QVYGG', '2,2-dichloro-acetic acid', 'SCHEMBL7777', '4-02-00-00498 (Beilstein Handbook Reference)', 'MLS000028893', 'MLS001074861', 'MLS001424165', 'CHEMBL13960', 'DICHLOROACETIC ACID [MI]', 'NSC2654', '2,2-Dichloroacetic Acid-2-13C', 'BDBM227588', 'DICHLOROACETIC ACID [HSDB]', 'DICHLOROACETIC ACID [IARC]', 'HMS2051P22', 'HMS2232H11', 'HMS3370D12', 'HMS3393P22', 'DICHLOROACETIC ACID [VANDF]', 'Dichloroacetic acid, puriss., 99%', 'Tox21_111133', 'Tox21_202363', 'Tox21_300419', 'Acetic acid, dichloro- (8CI,9CI)', 'DICHLOROACETIC ACID [WHO-DD]', 'LMFA01090070', 'AKOS005720869', 'Tox21_111133_1', 'CCG-101070', 'DB08809', 'NC00320', 'UN 1764', 'Dichloroacetic acid, analytical standard', 'NCGC00091444-01', 'NCGC00091444-03', 'NCGC00091444-04', 'NCGC00167845-02', 'NCGC00254261-01', 'NCGC00259912-01', 'AS-14228', 'D0308', 'Dichloroacetic acid [UN1764]  [Corrosive]', 'Dichloroacetic acid, biotech. grade, >=98%', 'FT-0624700', 'NS00001485', 'Dichloroacetic acid, ReagentPlus(R), >=99%', 'EN300-20014', 'Q412845', 'DCA Deblock (0.36M dichloroacetic acid in toluene)', 'Dichloroacetic acid, PESTANAL(R), analytical standard', 'F2191-0226', 'Z104476414', 'InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6', 'Dichloroacetic acid 1000 microg/mL in Methyl-tert-butyl ether', '5% Dichloroacetic Acid in Toluene (for AKTA oligopilottrade mark) emp Biotech GmbH', 'Dichloroacetic acid-d2', '173470-70-7', 'Dichloroacetic acid-[13C]', 'BBL011449', 'STL146561', 'DB-056364', '2156-56-1', 'Sodium dichloroacetate', 'sodium 2,2-dichloroacetate', 'Dichloroacetic acid sodium salt', 'Ceresine', 'Dichloroacetate Sodium', 'ACETIC ACID, DICHLORO-, SODIUM SALT', 'Dca sodium', 'CPC-211', 'Sodium dichloroacetate [USAN]', 'SodiumDichloroacetate-13C2', 'CMI X-11S', 'Sodium dichloroacetate (DCA)', 'DTXSID8037207', 'NSC-744479', 'NCGC00167845-01', '42932X67B5', 'Sodium dichloroacetate (USAN)', 'DTXCID6017207', 'CAS-2156-56-1', 'MFCD00070489', 'Dichloroctan sodny [Czech]', 'sodium,2,2-dichloroacetate', 'Cpc 211', 'CCRIS 7697', 'Dichloroacetic acid, sodium salt', 'Dichloroctan sodny', 'Ceresine (TN)', 'EINECS 218-461-3', 'Sodium?Dichloroacetate', 'C2HCl2NaO2', 'Dichloroacetate sodium salt', 'SCHEMBL105849', 'CHEMBL306823', 'HY-Y0445A', 'Sodium dichloroacetate [WHO-DD]', 'HMS3269P21', 'HMS3413F08', 'HMS3677F08', 'HMS3867G13', 'UNII-42932X67B5', 'AMY37987', 'Tox21_113573', 'Tox21_301394', 'BDBM50177027', 's8615', 'AKOS015833467', 'SODIUM DICHLOROACETATE [MART.]', 'CCG-266211', 'NSC 744479', 'NCGC00255419-01', 'AS-58721', 'CS-0030662', 'D1048', 'D1719', 'FT-0624702', 'D05857', 'F12025', '3-(1,3-BENZOTHIAZOL-2-YL)PROPANOICACID', 'A815488', 'J-014151', 'Q27258517', 'DICHLOROACETIC ACID', 'Sodium dichloroacetate', '2156-56-1']"	127.943185	0.8747	negative	mcebio	pluskal_mce_1D3_I16_id
KBEBGUQPQBELIU-CMDGGOBGSA-N	KBEBGUQPQBELIU	CCOC(=O)C=Cc1ccccc1	CCOC(=O)/C=C/c1ccccc1	ETHYL CINNAMATE	['ETHYL CINNAMATE', '103-36-6', '4192-77-2', 'Ethylcinnamate', 'Cinnamic acid ethyl ester', 'Ethyl 3-phenylacrylate', '(E)-ethyl cinnamate', 'Ethylcinnamoate', 'Cinnamic acid, ethyl ester', 'Ethyl trans-cinnamate', '2-Propenoic acid, 3-phenyl-, ethyl ester', 'Ethyl 3-phenyl-2-propenoate', 'ethyl (E)-3-phenylprop-2-enoate', 'Ethyl benzylideneacetate', 'Ethyl 3-phenylpropenoate', 'Ethyl beta-phenylacrylate', 'FEMA No. 2430', 'Ethyl cinnamate (natural)', 'SemaSORB 9827', 'ethyl-(E)-cinnamate,ethyl-trans-cinnamate', 'NSC 6773', 'EINECS 203-104-6', 'UNII-C023P3M5JJ', 'ethyl (2E)-3-phenylacrylate', 'Ethyl (E)-cinnamate', 'BRN 1238804', 'C023P3M5JJ', 'AI3-00667', 'Ethyl 3-Phenylpropenate', 'NSC-6773', 'ethyl (2E)-3-phenylprop-2-enoate', 'Ethyl trans-Cinnamate-d5', '3-Phenylpropenoic acid ethyl', '3-Phenyl-2-propenoic acid, ethyl ester', 'CHEBI:4895', 'DTXCID802520', 'DTXSID9022520', '2-Propenoic acid, 3-phenyl-, ethyl ester, (E)-', 'trans-Ethyl cinnamate', '3-Phenyl-2-propenoic acid ethyl ester', 'Ethyl 3-phenylprop-2-enoate', 'ETHYL CINNAMATE (MART.)', 'ETHYL CINNAMATE [MART.]', 'cis-Ethyl Cinnamate (contains up to 10% Ethyl dihydrocinnamate', 'MFCD00009189', 'Ethyl cinnamate, trans', 'Ethyl (2E)-3-phenyl-2-propenoate', 'trans-ethylcinnamate', '(E)-ethylcinnamate', 'ethyl-(e)-cinnamate', 'Ethyl cinnamate, 99%', 'ethyl trans-cinnamic acid', 'Ethyl trans-3-Phenylacrylate', 'WLN: 2OV1U1R', '3-Phenyl-acrylicacidethylester', 'BIDD:ER0267', 'ETHYL CINNAMATE [FCC]', 'SCHEMBL112445', '2-Propenoic acid, 3-phenyl-, ethyl ester, (2E)-', 'ETHYL CINNAMATE [FHFI]', 'ETHYL CINNAMATE [INCI]', 'CHEMBL318196', 'trans-cinnamic acid ethyl ester', 'CINNAMIC ACID,ETHYL ESTER', 'NSC6773', 'Cinnamic acid, ethyl ester (6CI,7CI,8CI); 3-Phenyl-2-propenoic acid ethyl ester', 'DTXSID601017688', '3-Phenyl-acrylic acid, ethyl ester', 'HY-Y0121', 'Ethyl cinnamate, analytical standard', 'Tox21_302638', 'AC8020', 'AKOS008947908', 'Ethyl cinnamate, >=98%, FCC, FG', 'CINNAMIC ACID ETHYL ESTER [MI]', 'CS-W020629', 'Ethyl (2E)-3-phenyl-2-propenoate #', 'HY-W236273', 'trans-3-Phenylacrylic Acid Ethyl Ester', '(E)-3-Phenyl-acrylic acid ethyl ester', 'Ethyl cinnamate, natural, >=95%, FG', 'NCGC00256672-01', 'AS-75482', 'CAS-103-36-6', 'DB-370521', 'CS-0356392', 'NS00012381', 'EN300-49203', 'C06359', 'EN300-306003', 'A896492', 'Q204182', 'J-000950', 'Z53834692', 'Ethyl Cinnamate Natural', 'Benzeneacrylic acid ethyl', 'Ethyl 3-Phenylpropenate, Natural', 'ETHYL CINNAMATE', 'Ethyl cinnamate', '103-36-6']	176.08373	2.20819	missing	mcebio	pluskal_mce_1D3_I16_id
BEJNERDRQOWKJM-UHFFFAOYSA-N	BEJNERDRQOWKJM	O=c1cc(CO)occ1O	O=c1cc(CO)occ1O	kojic acid	['kojic acid', '501-30-4', '5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one', '5-Hydroxy-2-(hydroxymethyl)-4-pyrone', '5-hydroxy-2-(hydroxymethyl)pyran-4-one', '4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-', '5-Hydroxy-2-hydroxymethyl-4-pyrone', 'acido kojico', '2-Hydroxymethyl-5-hydroxy-gamma-pyrone', 'Kojisaeure', 'CCRIS 4131', '2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one', 'NSC 1942', 'EINECS 207-922-4', 'MFCD00006580', 'UNII-6K23F1TT52', 'BRN 0120895', '5-Hydroxy-2-hydroxymethyl-4H-4-pyranone', 'DTXSID2040236', 'CHEBI:43572', 'AI3-02549', 'HSDB 7664', 'Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)', '6K23F1TT52', 'NSC-1942', '123712-78-7', '5-Hydroxy-2-hydroxymethyl-pyran-4-one', '5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one', 'CHEMBL287556', 'DTXCID0020236', 'NSC1942', '5-18-02-00516 (Beilstein Handbook Reference)', 'NCGC00017325-03', 'NCGC00017325-06', 'KOJIC ACID (IARC)', 'KOJIC ACID [IARC]', 'KOJIC ACID (MART.)', 'KOJIC ACID [MART.]', 'CAS-501-30-4', 'Spectrum_000191', 'KOJIC ACID [MI]', 'Spectrum2_001828', 'Spectrum3_001704', 'Spectrum4_000571', 'Spectrum5_001085', 'Natural Kojic Acid Powder', 'KOJIC ACID [HSDB]', 'KOJIC ACID [INCI]', 'Oprea1_038773', 'SCHEMBL36895', 'BSPBio_003288', 'KBioGR_001002', 'KBioSS_000671', 'KOJIC ACID [WHO-DD]', 'BIDD:ER0501', 'DivK1c_000923', 'SPBio_001875', 'Kojic acid, analytical standard', 'MEGxm0_000388', 'WLN: T6O DVJ B1Q EQ', 'ACon1_000622', 'BEJNERDRQOWKJM-UHFFFAOYSA-', 'HMS502O05', 'KBio1_000923', 'KBio2_000671', 'KBio2_003239', 'KBio2_005807', 'KBio3_002508', 'NINDS_000923', 'HMS3604L04', 'KUC106760N', 'TNP00261', '2-Hydroxymethyl-5-hydroxy-?-pyrone', 'Tox21_110814', 'Tox21_113449', 'BBL010645', 'BDBM50031467', 'CCG-38458', 's5174', 'STK801688', 'AKOS000120649', 'Tox21_110814_1', '5-Hydroxy-2-hydroxymethyl-I(3)-pyron', 'DB01759', 'HY-W050154', 'IDI1_000923', 'SMP1_000171', 'NCGC00017325-01', 'NCGC00017325-02', 'NCGC00017325-04', 'NCGC00017325-05', 'NCGC00017325-10', 'NCGC00142361-01', 'NCGC00168903-01', 'NCGC00168903-02', 'NCGC00181145-01', 'AC-11658', 'AS-11648', 'Kojic acid, purum, >=98.0% (HPLC)', 'KSC-11-228-2', 'SY018009', '2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one', 'CS-0032701', 'K0010', 'K0012', 'NS00013805', 'EN300-20919', 'C91105', 'K-7000', '2-HYDROXYMETHYL-5-HYDROXY-.GAMMA.-PYRONE', 'Q416285', 'SR-01000945134', 'SR-01000945134-1', 'C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC', 'F0001-1307', 'Z104484860', 'InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2', 'Kojic Acid Dipalmitate 5kg', '2-Hydroxymethyl-5-Hydroxy-G-Pyrone', '2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE', 'FT-0627581', 'kojic acid', 'Kojic acid', '501-30-4']	142.026609	0.2204699999999999	missing	mcebio	pluskal_mce_1D3_I16_id
WHUUTDBJXJRKMK-UHFFFAOYSA-N	WHUUTDBJXJRKMK	NC(CCC(=O)O)C(=O)O	NC(CCC(=O)O)C(=O)O	DL-Glutamic acid	['DL-Glutamic acid', '617-65-2', '2-aminopentanedioic acid', 'Glutamic acid, DL-', 'Glutamic acid DL-form', 'Glutaminsaeure', 'H-DL-Glu-OH', 'NSC 9967', 'glutamate', 'H-DL-Glu-OH.H2O', 'D-Glutamicacid', 'MFCD00063113', '2-Aminoglutaric acid', '.alpha.-Aminoglutaric acid', 'L-Glutamic-2-13C Acid', 'C5H9NO4', 'DL-Glutamic-2-13C acid', 'DL-Glutamic  acid-3,3-d2', '61LJO5I15S', '53931-70-7', 'DL-Glutamic acid-2,4,4-d3', '4-Amino-1,5-pentanedioic acid', 'NSC-9967', 'NSC620337', 'NSC-206301', 'L-2-Aminoglutaric acid', 'L-GLUTAMIC ACID (5-13C)', 'L-GLUTAMIC-2,3,3,4,4-D5 ACID', 'DL-Glutamicacid', 'L-Glutamic acid-3-13C', 'DL-Glu', '(+-)-Glutamic acid', 'Glutamate, L-', 'Glutamic acid, D-', 'glutamic acid-2,3,3,4,4-d5', 'Glutamic acid (VAN)', '.alpha.-Glutamic acid', '25513-46-6', 'Glutamic acid (USAN)', 'Polyglutamic acid(PGA)', '49717-32-0', 'Glutaminic acid (VAN)', 'NSC 206301', '2-Amino-pentanedioic acid', 'L(+)-Monosodium glutamate monohydrate', 'Glutamic Acid [USAN:INN]', 'EINECS 210-522-2', 'alpha-Aminoglutaric acid (VAN)', 'BRN 1723799', 'glutaminsaure', 'UNII-61LJO5I15S', 'NSC-77686', 'NSC143503', 'DL-Glutamate', 'D,L-glutamic acid', 'DL-Glutaminic acid', '138-16-9', '2IT', '(+/-)-glutamic acid', 'Glu146', 'Pentanedioic acid, (S)-', 'bmse000037', 'bmse000913', 'bmse001013', 'WLN: QVYZ2VQ -L', 'SCHEMBL2201', '(.+/-.)-Glutamic acid', 'NCIOpen2_000764', '4-04-00-03028 (Beilstein Handbook Reference)', 'CHEMBL276389', 'DTXSID0046987', 'CHEBI:18237', 'CHEBI:53373', 'NSC9967', 'GLUTAMIC ACID, DL- [II]', 'AMY25304', 'GLUTAMIC ACID DL-FORM [MI]', 'NSC77686', '2-aminopentanedioic acidglutamic acid', 'AC7831', 'BDBM50002371', 'NSC206301', 'PDSP1_000621', 'PDSP2_000618', 'STK017280', 'AKOS000118798', 'AKOS016050534', 'CS-W022635', 'HY-W041895', 'NSC-620337', 'GLUTAMIC ACID, L-, [5-14C]', 'NCGC00015470-02', 'AC-24034', 'AS-13496', 'SY007089', 'SY008517', 'L(+)-Glutamic acid; 2-Aminoglutaric acid', 'DB-055206', 'G0058', 'NS00008008', 'EN300-18047', 'C00302', 'D04341', 'AB00443951-09', '(R)-2-aminopentanedioic acid;D(-)-Glutamic acid', 'A854538', 'L001165', 'Q181136', 'Q-100712', 'Q27145702', 'Z57127545', '96C32356-219C-4821-AF0E-30FCBFA1A321', 'glutaminic acid', 'DL-Glutamic-2,3,3,4,4-d5 Acid', '1-Aminopropane-1,3-dicarboxylic acid', 'Acidum glutaminicum', 'Glutamic acid (H-3)', 'Glutamic acid, (S)-', '133883-00-8', 'Acide glutamique [INN-French]', 'Acido glutamico [INN-Spanish]', 'Acidum glutamicum [INN-Latin]', '2-Aminopentanedioic acid, (S)-', 'MFCD00063112', 'laevo-glutamic acid', 'L-Glutamic Acid-[2-13C]', '6899-05-4', 'FT-0624571', 'FT-0627824', 'FT-0657301', 'FT-0669004', 'FT-0696960', 'DL-Glutamic acid', 'DL-Glutamic acid', '617-65-2']	147.053158	-0.7368999999999997	both	mcebio	pluskal_mce_1D3_I16_id
PXXJHWLDUBFPOL-UHFFFAOYSA-N	PXXJHWLDUBFPOL	N=C(N)c1ccccc1	N=C(N)c1ccccc1	benzamidine	['benzamidine', '618-39-3', 'Benzenecarboximidamide', 'Benzimidamide', 'Phenylamidine', 'NSC 243704', 'Benzamidine (Protonated)', 'MFCD00042826', 'KUE3ZY3J1F', 'CHEMBL20936', 'CHEBI:41033', 'NSC-243704', 'Benzamidinium chloride', '123920-06-9', 'BEN', '.beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-', 'CCRIS 2952', 'EINECS 210-546-3', 'UNII-KUE3ZY3J1F', '1bra', '1oss', '2ast', 'Benzenecarboxamidine', '1c5o', '1c5p', '1c5z', '1ce5', '1f5k', '1h4w', '1v2j', '1v2l', '1v2m', '1v2s', '1v2u', '1v2v', '2j9n', 'BenzaMidine;Benzimidamide', 'Lopac-B-6506', 'SCHEMBL9207', 'Lopac0_000203', 'MLS001066369', 'GTPL7566', 'DTXSID8045012', '1j14', '1j15', '1j16', '1w80', 'HMS2233B11', 'HMS3370L08', 'AMY31187', 'BBL012141', 'BDBM50038002', 'NSC243704', 'STL163510', 'AKOS000201384', 'AB01943', 'BS-3750', 'CCG-204298', 'SDCCGSBI-0050191.P002', 'NCGC00015160-01', 'NCGC00015160-02', 'NCGC00015160-03', 'NCGC00015160-04', 'NCGC00015160-05', 'NCGC00015160-07', 'NCGC00162090-01', 'SMR000471900', 'SY096666', 'DB-031147', 'CS-0103011', 'NS00000060', 'C01784', 'AB00691669-14', 'A852076', 'AE-641/30119009', 'Q-100255', 'Q4890748', '64F5C29D-34E7-4815-B5F3-CC94EA3D2CAD', 'F1905-7123', '125772-71-6', 'FT-0694841', 'J3.531.736H', '[4-(Diaminomethylene)-2,5-cyclohexadiene-1-ylidene]radical', '1670-14-0', 'Benzamidine (hydrochloride)', 'Benzamidine hydrochloride', 'Benzimidamide hydrochloride', 'BENZAMIDINE HCL', 'Benzenecarboximidamide, monohydrochloride', 'Benzenecarboximidamide hydrochloride', 'Amidinobenzene hydrochloride', 'Benzamidine, HCl', 'Benzamidine, monohydrochloride', 'Amidinobenzene hydrochloride (1:1)', 'MFCD00013025', '477904-89-5', 'Benzamidine monohydrochloride', 'Benzenecarboximidamide, hydrochloride (1:1)', 'DTXSID9044401', 'NSC-2020', '0G112W4L27', 'CHEMBL537204', 'NSC 2020', 'EINECS 216-795-4', 'AI3-52285', 'UNII-0G112W4L27', 'benzamidine HCl salt', 'Benzimidamidehydrochloride', 'Benzenecarboximidamide, monohydrochloride, hydrate', 'SCHEMBL61379', 'benzamidine hydrochloride salt', 'Benzamidine hydrochloride, 99%', 'DTXCID7024401', 'NSC2020', 'benzenecarboximidamide;hydrochloride', 'benzenecarboximidamine hydrochloride', 'ALBB-021313', 'BCP26588', 'Benzamidine Hydrochloride, Anhydrous', 'Tox21_302165', 'Tox21_500203', 's4956', 'AKOS008071554', 'AC-8712', 'BS-3865', 'CCG-221507', 'CS-W019567', 'HY-W018781', 'LP00203', 'NCGC00093677-01', 'NCGC00255862-01', 'NCGC00260888-01', 'BP-21162', 'hydrochloride (1:1)benzenecarboximidamide', 'SY035738', 'Benzenecarboximidamide hydrochloride (1:1)', 'CAS-1670-14-0', 'DB-022545', 'B0013', 'B3379', 'EU-0100203', 'FT-0622632', 'EN300-23861', 'B 6506', 'SR-01000075722', 'benzamidine hydrochloride;Benzimidamide hydrochloride', 'Q-101108', 'SR-01000075722-1', 'Q27236733', 'F0001-0609', 'Z166624376', 'benzamidine', 'Benzamidine (hydrochloride)', '1670-14-0']	120.068748	0.9159600000000004	positive	mcebio	pluskal_mce_1D3_I16_id
XUARBCHSPWMKRC-UHFFFAOYSA-N	XUARBCHSPWMKRC	CCCN(CC)C(=O)c1cnc2c(c1)ccc1c2[nH]cc([N+](=O)[O-])c1=O	CCCN(CC)C(=O)c1cnc2c(c1)ccc1c2[nH]cc([N+](=O)[O-])c1=O	Collagen proline hydroxylase inhibitor	['Collagen proline hydroxylase inhibitor', '223666-07-7', 'N-ethyl-8-nitro-7-oxo-N-propyl-7,10-dihydro-1,10-phenanthroline-3-carboxamide', 'N-ethyl-8-nitro-7-oxo-N-propyl-10H-1,10-phenanthroline-3-carboxamide', 'DTXSID00432988', 'YIA66607', 'AKOS040732855', 'CS-0622', 'HY-15183', 'MS-25520', 'G14150', '1,10-Phenanthroline-3-carboxamide, N-ethyl-7,10-dihydro-8-nitro-7-oxo-N-propyl-', 'Collagen proline hydroxylase inhibitor', 'Collagen proline hydroxylase inhibitor', '223666-07-7']	354.132805	2.4643300000000004	both	mcebio	pluskal_mce_1D3_I17_id
AMEWZCMTSIONOX-UHFFFAOYSA-N	AMEWZCMTSIONOX	c1ccc(-c2nc3ccccc3c(CCC3CCNCC3)c2)cc1	c1ccc(-c2nc3ccccc3c(CCC3CCNCC3)c2)cc1	Pipequaline	['Pipequaline', '77472-98-1', '2-Phenyl-4-[2-(4-Piperidinyl)Ethyl]Quinoline', 'PK-8165', 'Pipequaline [INN]', '2-phenyl-4-(2-piperidin-4-ylethyl)quinoline', '2-Phenyl-4-(2-(4-piperidyl)ethyl)quinoline', '2-phenyl-4-[2-(piperidin-4-yl)ethyl]quinoline', 'J3S205V4I2', 'Pipequalinum', '2-Phenyl-4-(2-(piperidin-4-yl)ethyl)quinoline', 'Quinoline, 2-phenyl-4-(2-(4-piperidinyl)ethyl)-', 'Quinoline, 2-phenyl-4-[2-(4-piperidinyl)ethyl]-', 'Pipequalinum [Latin]', 'Pipequalina [Spanish]', 'Pipequalina', '2-phenyl-4-[2-(4-piperidyl)-ethyl]quinoline', '2-PHENYL-4-(2-(4-PIPERIDYL)-ETHYL)QUINOLINE', 'UNII-J3S205V4I2', 'PIPEQUALINE [MART.]', 'SCHEMBL2110227', 'CHEMBL2105206', 'DTXSID20228183', 'AMEWZCMTSIONOX-UHFFFAOYSA-N', 'AMY10840', 'BCP19330', 'CDA47298', 'EX-A1218', 'MFCD00866983', 'AKOS028110703', 'CS-6386', 'DB13991', 'AC-36836', 'AS-66087', 'HY-100140', 'NS00068475', '2-phenyl-4-[2-(4-piperidyl)ethyl] quinoline', '2-phenyl-4-[2-(4-piperidyl)-ethyl]-quinoline', 'Q7197283', '45319RP', 'Pipequaline', 'Pipequaline', '77472-98-1']	316.193949	3.970850000000003	positive	mcebio	pluskal_mce_1D3_I17_id
MDUYWDNWFXSMJJ-OFLUOSHYSA-N	MDUYWDNWFXSMJJ	CC1CCN1c1nc(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)n1	C[C@H]1CCN1c1nc(C(F)(F)F)cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1	Ketohexokinase inhibitor 1	['Ketohexokinase inhibitor 1', '2102501-84-6', 'PF-06835919', '2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid', '2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid', '2-((1S,5R)-3-(2-((2S)-2-METHYLAZETIDIN-1-YL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YL)-3-AZABICYCLO(3.1.0)HEXAN-6-YL)ACETIC ACID', 'ketohexokinase-inhibitor-1', 'EC2P9H3A8S', 'CHEMBL4549658', 'SCHEMBL19024092', 'SCHEMBL19024093', 'SCHEMBL19051303', 'GTPL12748', 'MDUYWDNWFXSMJJ-OFLUOSHYSA-N', 'MDUYWDNWFXSMJJ-XWLWVQCSSA-N', 'US10174007, Example 4', 'BDBM319585', 'BDBM601439', 'EX-A3029', 'US11634410, Example 49', 'HY-U00461', 'AKOS040741911', 'AT24726', 'compound 8 [PMID: 32910646]', 'AC-36357', 'TS-07987', 'CS-0039434', 'PF06835919', '(1alpha,5alpha,6alpha)-3-[2-[(2S)-2-Methyl-1-azetidinyl]-6-(trifluoromethyl)-4-pyrimidinyl]-3-azabicyclo[3.1.0]hexane-6-acetic acid', '[(1R,5S,6S)-3-{2-[(2S)-2- (trifluoromethyl)pyrimidin-4- yl}-3-azabicyclo[3.1.0]hex-6- yl]acetic acid', '2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid', 'S6D', 'Ketohexokinase inhibitor 1', 'PF-06835919', '2102501-84-6']	356.146011	1.43497	both	mcebio	pluskal_mce_1D3_I17_id
LZXZWZXAVDJSIL-ZDUSSCGKSA-N	LZXZWZXAVDJSIL	COC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc12	COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc12	PROTAC BET-binding moiety 2	['PROTAC BET-binding moiety 2', '916493-82-8', '(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid', 'SCHEMBL2544021', 'LZXZWZXAVDJSIL-ZDUSSCGKSA-N', 'AKOS037653348', 'HY-43723', 'CS-0091199', 'G16736', 'EN300-22992311', '(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0(2),?]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid', '(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,2,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid', '(S)-4-(4-chlorophenyl)-6-methoxycarbonylmethyl-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-carboxylic acid', '6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 2-carboxy-4-(4-chlorophenyl)-3,9-dimethyl-, 6-methyl ester, (6S)-', 'PROTAC BET-binding moiety 2', 'PROTAC BET-binding moiety 2', '916493-82-8']	444.065904	3.234170000000001	both	mcebio	pluskal_mce_1D3_I17_id
YYLKKYCXAOBSRM-JXMROGBWSA-N	YYLKKYCXAOBSRM	O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1	O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1	KW-2449	['KW-2449', '1000669-72-6', 'KW 2449', 'KW2449', '841258-76-2', '(E)-(4-(2-(1H-indazol-3-yl)vinyl)phenyl)(piperazin-1-yl)methanone', '[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-piperazin-1-ylmethanone', 'CHEMBL1908397', '2D9N67F58G', 'Methanone, [4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-1-piperazinyl-', '[4-[2-(1H-Indazol-3-yl)ethenyl]phenyl]-1-piperazinylmethanone', '(4-((1E)-2-(1H-Indazol-3-yl)ethenyl)phenyl)-1-piperazinylmethanone', '(E)-(4-(2-(1H-Indazol-3-yl)vinyl)-phenyl)(piperazin-1-yl)methanone', 'Piperazine, 1-(4-((1E)-2-(1H-indazol-3-yl)ethenyl)benzoyl)-', 'Methanone, (4-(2-(1H-indazol-3-yl)ethenyl)phenyl)-1-piperazinyl-', 'YYLKKYCXAOBSRM-JXMROGBWSA-N', '841259-17-4', 'KW-2449 Hydrochloride?', 'MLS006011271', 'UNII-2D9N67F58G', 'GTPL5691', 'SCHEMBL1596894', 'SCHEMBL1596897', 'CHEBI:91441', 'KW 2449 [WHO-DD]', 'DTXSID701026046', 'BCP02848', 'EX-A2306', '897016-82-9 (free base)', 'BDBM50355496', 'MFCD18385006', 'NSC759675', 'NSC800778', 's2158', 'AKOS027460993', 'BCP9000826', 'CCG-267833', 'CS-0231', 'NSC-759675', 'NSC-800778', 'NCGC00346569-07', 'AC-28419', 'AS-71712', 'HY-10339', 'SMR004703021', 'SW219852-1', 'H11584', 'J-502761', '(E)-1-{4-[2-(1H-indazol-3-yl)vinyl]benzoyl}piperazine', '(4-(2-(1H-Indazol-3-yl)vinyl)phenyl)(piperazin-1-yl)methanone', '3-{2-[4-(PIPERAZINE-1-CARBONYL)PHENYL]ETHENYL}-1H-INDAZOLE', '3-[(E)-2-{4-[(piperazin-1-yl)carbonyl]phenyl}ethenyl]-2H-indazole', 'KW-2449 Hydrochloride', 'KW-2449', 'KW-2449', '1000669-72-6']	332.163711	2.18615	positive	mcebio	pluskal_mce_1D3_I17_id
FDDDEECHVMSUSB-UHFFFAOYSA-N	FDDDEECHVMSUSB	Nc1ccc(S(N)(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	sulfanilamide	['sulfanilamide', '4-Aminobenzenesulfonamide', '63-74-1', 'Sulphanilamide', 'Sulfamine', 'p-Aminobenzenesulfonamide', 'Sulphonamide', 'Sulfonylamide', 'Prontylin', 'p-Aminobenzenesulfamide', 'Prontosil Album', '4-Aminobenzene-1-Sulfonamide', 'Bacteramid', 'Streptasol', 'Streptocid', 'p-Sulfamoylaniline', 'Sulfonamide P', 'Prontosil I', 'Estreptocida', 'Exoseptoplix', 'Streptoclase', 'Sulfamidyl', 'Sulfanalone', 'Sulfanidyl', 'Sulfocidine', 'p-Sulfamidoaniline', 'Sulfana', 'Sulfanil', '4-Sulfamoylaniline', 'Sulfanilimidic acid', 'p-Anilinesulfonamide', 'p-Aminophenylsulfonamide', 'Benzenesulfonamide, 4-amino-', 'Streptrocide', 'Ambeside', 'Antistrept', 'Astreptine', 'Astrocid', 'Bactesid', 'Collomide', 'Colsulanyde', 'Copticide', 'Deseptyl', 'Ergaseptine', 'Erysipan', 'Gombardol', 'Lysococcine', 'Neococcyl', 'Orgaseptine', 'Prontalbin', 'Proseptal', 'Proseptine', 'Proseptol', 'Pysococcine', 'Septanilam', 'Septinal', 'Septolix', 'Septoplex', 'Septoplix', 'Strepamide', 'Strepsan', 'Streptagol', 'Streptamid', 'Streptamin', 'Streptocide', 'Streptocom', 'Strepton', 'Streptopan', 'Streptosil', 'Streptozol', 'Streptozone', 'Sulfocidin', 'Therapol', 'Albexan', 'Albosal', 'Dipron', 'Gerison', 'Infepan', 'Sanamid', 'Stramid', 'Tolder', 'Lusil', 'Prontosil White', 'Septamide Album', 'Pronzin Album', 'Stopton Album', 'Streptocid album', 'Rubiazol A', 'White streptocide', '4-Aminophenylsulfonamide', 'Streptocide White', 'PABS', 'p-Aminobenzenesulfonylamide', 'Aniline-p-sulfonic amide', 'Fourneau 1162', 'Streptocidum', 'Sulfanilamida', 'Sulfanilamidum', 'Sulfanilamide Vaginal Cream', 'Benzenesulfonamide, p-amino-', '4-azanylbenzenesulfonamide', 'Solfanilamide', 'Sulphanilamidum', 'Caswell No. 809A', 'HSDB 223', '4-(Aminosulfonyl)aniline', 'para-aminobenzenesulfonamide', '1162 F', 'CCRIS 764', 'MFCD00007939', 'A-349', 'p-Aminobenzensulfonamide', 'F 1162', 'CHEBI:45373', '4-Amino-benzenesulfonamide', '4-aminobenzene sulfonic acid amide', 'NSC 7618', 'NSC-7618', 'EINECS 200-563-4', 'Sulfanilamidum [INN-Latin]', 'Sulfanilamida [INN-Spanish]', 'EPA Pesticide Chemical Code 077902', 'BRN 0511852', '(4-(Aminosulfonyl)phenyl)amine', 'AVC', 'DTXSID4023622', 'UNII-21240MF57M', 'AI3-00952', 'NSC7618', 'Sulfanilamide-13C6', 'CHEMBL21', 'Sulfanilamide Melting Point Standard', 'F-1162', '21240MF57M', 'DTXCID903622', 'F1162', '4-14-00-02658 (Beilstein Handbook Reference)', 'Sulfanilamide (INN)', 'CAS-63-74-1', 'NCGC00016285-02', 'NCGC00016285-05', '4-Aminobenzenesulphonamide (Sulphanilamide)', 'Sulfanilamide, >=99%', 'SULFANILAMIDE [INN]', 'Sulfanilamidum (INN-Latin)', 'Sulfanilamida (INN-Spanish)', 'Streptocide (VAN)', 'SULFANILAMIDE (MART.)', 'SULFANILAMIDE [MART.]', '4 aminobenzenesulfonamide', 'SULFANILAMIDE (USP-RS)', 'SULFANILAMIDE [USP-RS]', 'Solfanilamide [DCIT]', 'SULFANILAMIDE (EP MONOGRAPH)', 'SULFANILAMIDE [EP MONOGRAPH]', 'SMR000059035', 'SULFADIAZINE IMPURITY D (EP IMPURITY)', 'SULFADIAZINE IMPURITY D [EP IMPURITY]', 'SULFADIMIDINE IMPURITY D (EP IMPURITY)', 'SULFADIMIDINE IMPURITY D [EP IMPURITY]', 'SULFADIMETHOXINE IMPURITY E (EP IMPURITY)', 'SULFADIMETHOXINE IMPURITY E [EP IMPURITY]', 'SULFAMETHOXAZOLE IMPURITY E (EP IMPURITY)', 'SULFAMETHOXAZOLE IMPURITY E [EP IMPURITY]', 'SR-01000763435', 'Sulfanimide', 'Sulfanilamide [INN:DCF:NF]', 'sulphanilic amide', '4-sulphanilamide', 'Sulfanimide,(S)', 'Streptocid (TN)', 'delta-Sulfanilamide', 'Prestwick_36', '4-sulfamoyl-aniline', '4-sulphamoyl aniline', 'STREPAMID', 'PRONTOSIL ALBOM', 'Spectrum_000489', '4-aminobenzensulfonamide', 'WLN: ZSWR DZ', '4-aminobenzenesulphonamide', 'p-aminobenzene sulfonamide', 'Prestwick0_000729', 'Prestwick1_000729', 'Prestwick2_000729', 'Prestwick3_000729', 'Spectrum2_000846', 'Spectrum3_001406', 'Spectrum4_000398', 'Spectrum5_001081', '4-aminobenzene sulfonamide', '4-aminobenzene-sulfonamide', 'p-aminosulfonyl phenylamine', 'SCHEMBL740', 'SULFANILAMIDE [MI]', '4-amino-benzenesulphonamide', 'Epitope ID:122232', 'p-amino benzene sulfonamide', 'STREPTOCIDE (WHITE)', 'AVC (TN)', 'SULFANILAMIDE [HSDB]', 'Oprea1_273157', 'BSPBio_000658', 'BSPBio_003052', 'KBioGR_000955', 'KBioSS_000969', 'SULFANILAMIDE [VANDF]', 'MLS001074682', 'MLS002152940', 'BIDD:GT0170', 'DivK1c_000528', 'SPECTRUM1500646', 'SULPHANILAMIDUM [HPUS]', 'SPBio_000831', 'SPBio_002597', 'SULFANILAMIDE [WHO-DD]', 'aromatic sulfonamide compound 5', 'BPBio1_000724', 'halogenosulfanilamide deriv. 5a', 'SCHEMBL11880061', 'BDBM10857', 'GTPL12631', 'HMS501K10', 'KBio1_000528', 'KBio2_000969', 'KBio2_003537', 'KBio2_006105', 'KBio3_002272', 'Sulfanilamide, p.a., 99.0%', 'D06BA05', 'J01EB06', 'NINDS_000528', 'HMS1570A20', 'HMS1921O07', 'HMS2092E20', 'HMS2097A20', 'HMS2233B19', 'HMS3370J16', 'HMS3655K19', 'HMS3714A20', 'HMS3744M13', 'Pharmakon1600-01500646', 'Ro13354', 'SULFANILAMIDE [ORANGE BOOK]', 'HY-B0242', 'Tox21_110351', 'Tox21_201331', 'Tox21_303336', '4-AMINO-1-BENZENESULFONAMIDE', 'AC9456', 'aromatic/heteroaromatic sulfonamide 2', 'c1264', 'CCG-40302', 'NSC757404', 's1685', 'UK-124', 'AKOS000119305', 'Tox21_110351_1', 'DB00259', 'NSC-757404', 'IDI1_000528', 'NCGC00016285-01', 'NCGC00016285-03', 'NCGC00016285-04', 'NCGC00016285-06', 'NCGC00016285-08', 'NCGC00091144-01', 'NCGC00091144-02', 'NCGC00091144-03', 'NCGC00257174-01', 'NCGC00258883-01', 'AS-13239', 'BP-12552', 'Sulfanilamide (4-Aminobenzenesulfonamide)', 'SY009959', 'SBI-0051575.P002', 'RO 1-3354', 'AB00052138', 'NS00000007', 'S0381', 'SW196353-3', 'EN300-16979', 'Sulfanilamide 1000 microg/mL in Acetonitrile', 'Sulfanilamide, JIS special grade, >=99.7%', 'Sulfanilamide, Vetec(TM) reagent grade, 97%', 'C07458', 'D08543', 'AB00052138-10', 'AB00052138_11', 'AB00052138_12', 'A834498', 'AC-907/25014139', 'Q423423', 'Sulfanilamide, VETRANAL(TM), analytical standard', 'SR-01000763435-2', 'SR-01000763435-3', 'SR-01000763435-4', 'SULFACETAMIDE SODIUM IMPURITY A [EP IMPURITY]', 'Sulfanilamide (166 degrees C) Melting Point Standard', 'Z56851240', 'F2190-0451', 'BENZENESULFONIC ACID,4-AMINO,AMIDE   SULFANILAMIDE', 'Ethyl1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate', 'Sulfanilamide, European Pharmacopoeia (EP) Reference Standard', 'Sulfanilamide, United States Pharmacopeia (USP) Reference Standard', 'Reagecon Melting Point Sulphanilamide +164 to +166 degrees C Standard', 'SULFADIMETHOXINE SODIUM FOR VETERINARY USE IMPURITY E [EP IMPURITY]', 'InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10', 'Sulfanilamide Melting Point Standard, United States Pharmacopeia (USP) Reference Standard', '1337-39-9', 'Sulfanilamide melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'sulfanilamine', 'sulfanilamide reagent', 'sulfanilamide-reagent', 'p-aminobenzene sulfonyl amide', 'BBL005257', 'STK298902', 'FT-0657032', 'FT-0674702', 'sulfanilamide', 'Sulfanilamide', '63-74-1']	172.030648	-0.5724199999999999	missing	mcebio	pluskal_mce_1D3_I17_id
QZVCTJOXCFMACW-UHFFFAOYSA-N	QZVCTJOXCFMACW	CC(COc1ccccc1)N(CCCl)Cc1ccccc1	CC(COc1ccccc1)N(CCCl)Cc1ccccc1	phenoxybenzamine	['phenoxybenzamine', 'Dibenylin', 'Bensylyt', 'Benzylyt', 'Dibenyline', '59-96-1', 'Dibenzyline', 'Dibenylene', 'Fenoxibenzamina', 'Fenossibenzamina', 'Bensylyte', 'Fenossibenzamina [DCIT]', 'Phenoxybenzaminum', 'Fenoxibenzamina [INN-Spanish]', 'Phenoxybenzaminum [INN-Latin]', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine', '688A', 'Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-', 'CCRIS 505', 'NSC 37448', 'A 688', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzenemethanamine', 'HSDB 4005', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine', '2-(N-Benzyl-2-chloroethylamino)-1-phenoxypropane', 'Benzyl(2-chloroethyl)-(1-methyl-2-phenoxyethyl)amine', 'EINECS 200-446-8', 'UNII-0TTZ664R7Z', 'BRN 2129697', 'N-Phenoxyisopropyl-N-benzyl-beta-chloroethylamine', '0TTZ664R7Z', 'Benzylamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-', 'DTXSID0023458', 'Phenoxybenzamine (INN)', 'CHEMBL753', 'CHEBI:8077', 'DTXCID803458', '59-96-1 (free)', '(+/-)-PHENOXYBENZAMINE', '4-12-00-02204 (Beilstein Handbook Reference)', 'benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine', 'NCGC00015121-08', 'N-Phenoxyisopropyl-N-benzyl-.beta.-chloroethylamine', 'PHENOXYBENZAMINE [INN]', 'Fenoxibenzamina (INN-Spanish)', 'Phenoxybenzaminum (INN-Latin)', 'Phenoxybenzamine [INN:BAN]', 'CAS-59-96-1', 'Spectrum_000378', 'Prestwick0_000944', 'Prestwick1_000944', 'Prestwick2_000944', 'Prestwick3_000944', 'Spectrum2_001815', 'Spectrum4_000769', 'Spectrum5_001370', 'SCHEMBL5722', 'Lopac0_000235', 'BSPBio_000908', 'BSPBio_001278', 'BSPBio_002356', 'KBioGR_000618', 'KBioGR_001158', 'KBioSS_000618', 'KBioSS_000858', 'PHENOXYBENZAMINE [MI]', 'DivK1c_000800', 'SPBio_001829', 'SPBio_003067', 'PHENOXYBENZAMINE [HSDB]', 'BPBio1_001000', 'GTPL7268', 'PHENOXYBENZAMINE [VANDF]', 'KBio1_000800', 'KBio2_000618', 'KBio2_000858', 'KBio2_003186', 'KBio2_003426', 'KBio2_005754', 'KBio2_005994', 'KBio3_001095', 'KBio3_001096', 'C04AX02', 'PHENOXYBENZAMINE [WHO-DD]', 'NINDS_000800', 'Bio2_000479', 'Bio2_000959', 'HMS1362P19', 'HMS1792P19', 'HMS1990P19', 'HMS2089J09', 'HMS3403P19', 'HY-B0431', 'N-(2-chloroethyl)-N-(phenylmethyl)-1-(phenyloxy)propan-2-amine', 'Tox21_110087', 'BDBM50017679', 'AKOS015961144', 'Tox21_110087_1', 'CCG-204330', 'DB00925', 'SB82886', 'SDCCGSBI-0050223.P004', 'IDI1_000800', 'IDI1_002234', 'MRF-0000619', 'NCGC00015121-03', 'NCGC00015121-04', 'NCGC00015121-05', 'NCGC00015121-06', 'NCGC00015121-07', 'NCGC00015121-09', 'NCGC00015121-11', 'NCGC00015121-12', 'NCGC00015121-13', 'NCGC00015121-14', 'NCGC00015121-16', 'NCGC00015121-17', 'NCGC00089748-03', 'NCGC00089748-04', 'NCGC00089748-05', 'NCGC00089748-07', 'AC-13214', 'SBI-0050223.P003', 'AB00053702', 'CS-0255342', 'FT-0778642', 'NS00009393', 'EN300-57590', 'C07435', 'D08358', 'AB00053702-12', 'AB00053702_13', 'AB00053702_14', 'L001197', 'Q419824', 'Q-201556', 'N-Benzyl-N-(2-chloroethyl)-1-phenoxy-2-propanamine #', 'Benzyl-(2-chloro-ethyl)-(1-methyl-2-phenoxy-ethyl)-amine', 'N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-benzenemethanamine', '102737-84-8', 'N-benzyl-N-(2-chloroethyl)-1-phenoxy-propan-2-amine', '63-92-3', 'Phenoxybenzamine (hydrochloride)', 'Phenoxybenzamine hydrochloride', 'Phenoxybenzamine Hcl', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine hydrochloride', 'Dibenzyline hydrochloride', 'Dibenzyran', 'Dibenzyline chloride', 'Phenoxybenzamine chloride', 'Bensylyt NEN', 'Dibenzylin', 'Phenoxybenzamine.HCl', 'NCI-C01661', 'NSC-37448', '2-(N-Benzyl-2-chloroethylamino)-1-phenoxypropane hydrochloride', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine hydrochloride', 'MLS000069374', 'CHEBI:8078', 'DTXSID0021127', '63-92-3 (HCl)', 'SMR000058422', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzenemethanamine hydrochloride', 'Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-,hydrochloride', 'N-2-Phenoxyisopropyl-N-benzyl-chloroethylamine hydrochloride', 'DTXCID701127', 'Benzyl(2-chloroethyl)(1-methyl-2-phenoxyethyl)amine hydrochloride', 'X1IEG24OHL', 'Benzylamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride', 'Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride', 'Phenoxybenzamine hydrochloride (USP)', 'SR-01000000017', 'Dibenzylene', 'benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine hydrochloride', 'Dibenzyline (TN)', 'MFCD00055152', 'POB HCl', 'CPD000058422', 'Opera_ID_300', 'CAS-63-92-3', 'Phenoxybenzaminehydrochloride', 'SCHEMBL50729', 'BENSYLYTE HYDROCHLORIDE', 'MLS002222313', 'SPECTRUM2300176', 'CHEMBL1200787', 'HY-B0431A', 'HMS1570N10', 'Pharmakon1600-02300176', 'Phenoxybenzamine Hydrochloride,(S)', 'BCP28467', 'NSC37448', 'Tox21_201588', 'Tox21_302978', 'WLN: G2N1R&Y1&1OR &GH', 'CCG-39614', 'NSC759572', 'AKOS015966790', 'AC-8077', 'LP00235', 'NC00598', 'NSC-759572', 'NCGC00089748-02', 'NCGC00089748-06', 'NCGC00093699-01', 'NCGC00093699-02', 'NCGC00093699-03', 'NCGC00093699-04', 'NCGC00256370-01', 'NCGC00259137-01', 'AS-16927', 'PHENOXYBENZAMINE HYDROCHLORIDE [MI]', 'DB-054579', 'B-019', 'D0158', 'EU-0100235', 'FT-0603264', 'FT-0673569', 'FT-0673570', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan', 'PHENOXYBENZAMINE HYDROCHLORIDE [IARC]', 'PHENOXYBENZAMINE HYDROCHLORIDE [VANDF]', 'S2499', 'SW197327-3', 'EN300-52514', 'PHENOXYBENZAMINE HYDROCHLORIDE [MART.]', 'C07436', 'D00507', 'PHENOXYBENZAMINE HYDROCHLORIDE [USP-RS]', 'PHENOXYBENZAMINE HYDROCHLORIDE [WHO-DD]', 'Phenoxybenzamine hydrochloride, >=97%, powder', 'J-009731', 'PHENOXYBENZAMINE HYDROCHLORIDE [ORANGE BOOK]', 'SR-01000000017-2', 'SR-01000000017-6', 'PHENOXYBENZAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'Q27107723', 'Z754931256', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydron;chloride', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine, hydrochloride', 'N-2-PHENOXYISOPROPYL-N-BENZYL-.BETA.-CHLOROETHYLAMINE HYDROCHLORIDE', 'Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride (1:1)', 'BENZENEMETHANAMINE, N-(2-CHLOROETHYL)-N-(1-METHYL-2-PHENOXYETHYL)-,HCL', 'Phenoxybenzamine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '34238-85-2', 'Phenoxybenzamine HCl pound>>NCI-C01661 pound>> NCI C01661 pound>> NCIC01661 pound>>NSC 37448 pound>>NSC37448 pound>>NSC-37448', 'Phenoxybenzamine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'phenoxybenzamine', 'Phenoxybenzamine (hydrochloride)', '63-92-3']	303.138992	3.677780000000003	missing	mcebio	pluskal_mce_1D3_I17_id
XUHDEWZJMFKPOD-UHFFFAOYSA-N	XUHDEWZJMFKPOD	O=C(O)CCC(=O)P(=O)(O)O	O=C(O)CCC(=O)P(=O)(O)O	succinyl phosphonate	['succinyl phosphonate', '26647-82-5', '4-Oxo-4-phosphonobutanoic acid', 'Butanoic acid, 4-oxo-4-phosphono-', 'succinylphosphonate', 'SCHEMBL23781997', 'DTXSID20673093', 'AKOS030526760', 'CS-3894', 'HY-12688', '4-Phosphono-4-oxobutanoic acid', '864167-45-3', 'Succinyl phosphonate (trisodium salt)', 'Succinyl phosphonate trisodium salt', 'trisodium;4-oxo-4-phosphonatobutanoate', 'HY-12688A', 'CS-0085753', 'succinyl phosphonate', 'Succinyl phosphonate (trisodium salt)', '864167-45-3']	181.998025	-0.4445	missing	mcebio	pluskal_mce_1D3_I17_id
CUFLZUDASVUNOE-UHFFFAOYSA-N	CUFLZUDASVUNOE	COC(=O)c1cc(O)c(O)cc1	COC(=O)c1cc(O)c(O)cc1	Methyl 3,4-dihydroxybenzoate	['Methyl 3,4-dihydroxybenzoate', '2150-43-8', 'Methyl protocatechuate', '3,4-Dihydroxybenzoic acid methyl ester', 'Protocatechuic acid, methyl ester', 'Protocatechuic Acid Methyl Ester', 'Benzoic acid, 3,4-dihydroxy-, methyl ester', 'NSC-146458', 'MDHB', 'methyl 3,4-bis(oxidanyl)benzoate', 'G72J90268X', '3,4-Dihydroxymethylbenzoate', '3,4-dihydroxy-benzoic acid methyl ester', 'CHEMBL486027', 'UNII-G72J90268X', 'CHEBI:132366', 'DTXSID20301804', 'MFCD00016437', 'MDHB compound', 'HE9', 'SCHEMBL38624', 'methyl esterprotocatechuic acid', 'AMY246', 'CUFLZUDASVUNOE-UHFFFAOYSA-', 'DTXCID70252938', 'CS-Z0026', 'HY-Z0548', 'BDBM50242283', 'NSC146458', 's3869', 'PROTOCATECHUIC ACID METHYLESTER', 'AKOS006230366', 'CCG-266347', '3,4-Dihydroxy benzoic acid methyl ester', 'Benzoic acid,4-dihydroxy-, methyl ester', 'AC-11616', 'AC-34361', 'SY016131', 'TS-02273', 'DB-045600', 'M1943', 'EN300-185840', 'J-522112', 'Q10354668', 'Z91855314', 'InChI=1/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3', '3,4-Dihydroxybenzoic acid methyl', 'ACT08417', 'METHYL-3,4-DIHYDROXYBENZOATE', '3,4-Dihydroxybenzoic acid, methyl ester', 'FT-0614327', 'Protocatechuic acid methyl ester; Methyl protocatechuate', 'Methyl 3,4-dihydroxybenzoate', 'Methyl 3,4-dihydroxybenzoate', '2150-43-8']	168.042259	-0.09513	negative	mcebio	pluskal_mce_1D3_I17_id
LHHKQWQTBCTDQM-UHFFFAOYSA-N	LHHKQWQTBCTDQM	COc1c(OC)cc(CCC(=O)O)cc1	COc1c(OC)cc(CCC(=O)O)cc1	2107-70-2	"['2107-70-2', '3-(3,4-Dimethoxyphenyl)propionic acid', '3-(3,4-Dimethoxyphenyl)propanoic acid', '3,4-Dimethoxyhydrocinnamic acid', 'Benzenepropanoic acid, 3,4-dimethoxy-', 'MFCD00002774', '6XO32ZSP1D', '3-(3,4-Dimethoxyphenyl)-propionic acid', '3-(3,4-Dimethoxy-phenyl)-propionic acid', 'CHEBI:44235', 'NSC-76043', '3-(3,4-Dimethoxyphenyl)propanonic acid', '3,4-dimethoxy-alpha-beta-dihydrocinnamic acid', '3-(3,4-Dimethoxy-d6-phenyl)propanoic-d4Acid', '2ay3', 'UNII-6XO32ZSP1D', 'Oprea1_529953', 'MLS000779082', 'SCHEMBL347209', 'CHEMBL458049', 'DTXSID70175294', '3,4-Dimethoxy-Hydrocinnamic Acid', 'HMS2761I14', 'HMS3604O10', 'KUC108681N', 'HY-Y1620', 'NSC76043', 'STR05305', 'EINECS 218-288-3', 'BBL008121', 'NSC 76043', 'STK052389', 'AKOS000120617', 'AB00263', 'AC-3251', 'CS-W008790', 'DB04208', 'PS-4041', '3-(3,4-dimethoxyphenyl) propionic acid', 'NCGC00246520-01', '3,4-DIMETHOXYBENZENEPROPANOIC ACID', '3,4-DIMETHOXYBENZENEPROPIONIC ACID', ""3-(3',4'-dimethoxyphenyl)propanoic acid"", 'KSC-11-266-2', 'PD006880', 'SMR000415779', 'SY004783', '3-(3,4-Dimethoxyphenyl)propanoic acid #', '(3,4-DIMETHOXYPHENYL)PROPIONIC ACID', 'DB-021922', 'HYDROCINNAMIC ACID, 3,4-DIMETHOXY-', 'AM20060962', 'D1953', 'NS00026781', '3-(3,4-Dimethoxyphenyl)propionic acid, 99%', 'EN300-18221', 'A24438', '.BETA.-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID', 'J-510579', 'W-107576', 'Q27095035', 'Z57396496', 'F3145-3172', 'InChI=1/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13', '4-Methoxydihydroferulic acid', '3,4-DIMETHOXY-BENZENEPROPANOIC ACID', 'BB 0256600', 'FT-0613604', '3-(3,4-Dimethoxyphenyl)propanoic Acid-[d10]', '2107-70-2', '3-(3,4-Dimethoxyphenyl)propanoic acid', '2107-70-2']"	210.089209	0.7414699999999999	missing	mcebio	pluskal_mce_1D3_I18_id
DIRFUJHNVNOBMY-UHFFFAOYSA-N	DIRFUJHNVNOBMY	CCC(C)c1ccccc1OC(=O)NC	CCC(C)c1ccccc1OC(=O)NC	Fenobucarb	['Fenobucarb', '3766-81-2', 'BPMC', '2-sec-Butylphenyl N-methylcarbamate', 'Baycarb', 'Bassa', '2-sec-Butylphenyl methylcarbamate', 'Fenobcarb', 'Barizon', 'Carvil', 'Hopcin', 'Osbac', '2-(1-Methylpropyl)phenyl methylcarbamate', 'Bayer 41367C', 'Bayer 41637', 'Phenol, 2-(1-methylpropyl)-, methylcarbamate', '(2-butan-2-ylphenyl) N-methylcarbamate', 'Methylcarbamic acid o-sec-butylphenyl ester', 'BAY 41637', 'o-sec-Butylphenyl methylcarbamate', 'Carbamic acid, methyl-, o-sec-butylphenyl ester', '2-(butan-2-yl)phenyl methylcarbamate', '5MS2P7M0CF', 'CHEBI:34304', '2-sek.Butylfenylester kyseliny methylkarbaminove', '2-sec-Butylphenyl-N-methylcarbamate', 'MFCD00053081', 'Phenol, 2-(1-methylpropyl)-, 1-(N-methylcarbamate)', 'Fenobucarb 10 microg/mL in Cyclohexane', 'Geocarb 50EC', '2-(Sec-butyl)phenyl methylcarbamate', 'Fenobucarb [BSI:ISO]', 'EINECS 223-188-8', 'UNII-5MS2P7M0CF', 'BRN 2052332', '2-Butylphenyl methylcarbamate', 'AI3-27212', 'baycarb (tm)', 'o-sec-butylphenyl n-methylcarbamate', '2-sek.Butylfenylester kyseliny methylkarbaminove [Czech]', 'FENOBUCARB [ISO]', '(+/-)-FENOBUCARB', 'SCHEMBL73674', 'CHEMBL226650', 'DTXSID4058077', 'DIRFUJHNVNOBMY-UHFFFAOYSA-', 'FENOBUCARB, (+/-)-', '2-sec butylphenyl N-methylcarbamate', 'HY-B0835', '2-Sec-butylphenyl methylcarbamate #', '2-Sec. butylphenyl N-methylcarbamate', 'BAY-41637', 'AKOS015960925', '2-(butan-2-yl)phenyl N-methylcarbamate', 'AS-76198', 'SY110156', 'DB-049163', 'CS-0012849', 'NS00009809', 'Fenobucarb, PESTANAL(R), analytical standard', 'Methyl-carbamic acid 2-sec-butyl-phenyl ester', 'Q3268119', 'InChI=1/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)', 'FT-0603649', 'Fenobucarb', 'Fenobucarb', '3766-81-2']	207.125929	2.401180000000001	positive	mcebio	pluskal_mce_1D3_I18_id
XUJNEKJLAYXESH-REOHCLBHSA-N	XUJNEKJLAYXESH	NC(CS)C(=O)O	N[C@@H](CS)C(=O)O	L-cysteine	"['L-cysteine', 'cysteine', '52-90-4', 'Cystein', 'Thioserine', '(R)-2-Amino-3-mercaptopropanoic acid', '(R)-Cysteine', 'Half-cystine', 'L-(+)-Cysteine', 'L-Cystein', 'Cysteinum', 'Cysteine, L-', '(2R)-2-amino-3-sulfanylpropanoic acid', 'FREE CYSTEINE', 'beta-Mercaptoalanine', 'Half cystine', 'H-Cys-OH', 'cisteina', '2-Amino-3-mercaptopropionic acid', 'Cisteinum', 'L-Cys', 'L-Alanine, 3-mercapto-', 'FEMA No. 3263', '(R)-2-Amino-3-mercaptopropionic acid', 'Cisteinum [Latin]', 'Cysteine [INN]', 'L-2-Amino-3-mercaptopropionic acid', 'Cisteina [Spanish]', 'CCRIS 912', 'L Cysteine', 'NSC-8746', 'L-Zystein', 'alpha-Amino-beta-thiolpropionic acid', 'L-2-Amino-3-mercaptopropanoic acid', 'Cysteinum [INN-Latin]', 'Cisteina [INN-Spanish]', 'beta-Mercaptoalanine, L-', 'CHEBI:17561', 'HSDB 2109', '(2R)-2-amino-3-mercaptopropanoic acid', 'AI3-26559', 'alpha-Amino-beta-thiolpropionic acid, L-', 'alpha-Amino-beta-mercaptopropanoic acid, L-', 'alpha-Amino-beta-mercaptopropionic acid, L-', 'E 920', 'EINECS 200-158-2', 'Propanoic acid, 2-amino-3-mercapto-, (R)-', '2-Amino-3-mercaptopropanoic acid, (R)-', 'Cys', 'E920', 'UNII-K848JZ4886', 'Cysteine HCl', '(R)-(+)-Cysteine', 'CHEMBL863', 'K848JZ4886', 'DTXSID8022876', 'EC 200-158-2', 'Cisteinum (Latin)', 'MFCD00064306', '(+)-2-Amino-3-mercaptopropionic acid', 'Cysteinum (INN-Latin)', 'CYSTEINE (II)', 'CYSTEINE [II]', 'Cisteina (INN-Spanish)', 'E-920', 'CYSTEINE (MART.)', 'CYSTEINE [MART.]', 'Zystein', 'Hcys', 'b-Mercaptoalanine', '(2R)-2-amino-3-mercaptopropanoate', '(2R)-2-amino-3-sulfanylpropanoate', '3-mercapto-L-Alanine', 'ACETYLCYSTEINE IMPURITY B (EP IMPURITY)', 'ACETYLCYSTEINE IMPURITY B [EP IMPURITY]', 'Ecolan', '345909-32-2 (.xH2O)', 'l-cycteine', 'racemic cysteine', '(2R)-2-amino-3-sulfanylpropanoic acid hydrochloride', '2-amino-3-mercaptopropanoate', '1ssq', 'Ecolan (TN)', 'L-Cysteine, 97%', '.beta.-Mercaptoalanine', 'H-Cys-OH HCl H', '(2R)-2-amino-3-sulfanyl-propanoic acid', '1xt8', 'CYSTEINE [HSDB]', 'CYSTEINE [INCI]', 'L-Cysteine (JP17)', 'CYSTEINE [MI]', 'CYSTEINE [VANDF]', 'CYSTEINUM [HPUS]', 'L-CYSTEINE [JAN]', 'bmse000034', 'bmse000975', 'CYSTEINE [WHO-DD]', 'Epitope ID:140791', 'L-CYSTEINE [FHFI]', 'L-CYSTEINE [VANDF]', '2-Amino-3-mercaptopropionate', 'DTXCID302876', 'GTPL4782', 'L-Cysteine, >=97%, FG', 'L-2-Amino-3-mercaptopropanoate', '2-amino-3-mercapto-, (R)-', 'L-Cysteine from non-animal source', 'AIDS002953', '(R)-2-Amino-3-mercaptopropanoate', 'HY-Y0337', 'STR02584', '(R)-2-amino-3-mercapto-Propanoate', 'BDBM50109609', 's5635', '(R)-2-Amino-3-mercaptopropanoicacid', 'AKOS015854128', 'AM81648', 'CCG-266077', 'CS-W009027', 'DB00151', '(R)-2-amino-3-mercapto-Propanoic acid', 'NCGC00248803-01', '.alpha.-Amino-.beta.-thiolpropionic acid', 'L-Cysteine, BioUltra, >=98.5% (RT)', 'R-2-AMINO-3-MERCAPTOPROPIONIC ACID', 'L-Cysteine, SAJ special grade, >=98.5%', 'L-Cysteine, Vetec(TM) reagent grade, 97%', 'NS00008697', 'EN300-52823', 'C-9615', 'C00097', 'D00026', 'M03086', 'Propanoic acid,  2-amino-3-mercapto-, (R)-', 'L-Cysteine, Cell Culture Reagent (H-L-Cys-OH)', 'Q186474', 'Q-201286', 'Q-201328', 'BBAE7AE6-FC21-4D37-808D-C7F7A2BA637F', 'Q27115093', 'F0001-2369', 'F8880-8973', ""Flavor and Extract Manufacturers' Association No. 3263"", 'L-Cysteine, certified reference material, TraceCERT(R)', 'Z760035162', 'L-Cysteine; Acetylcysteine Imp. B (EP); Acetylcysteine Impurity B', 'inverted exclamation markY98%,from non-animal source,for cell culture', 'L-Cysteine, produced by Wacker Chemie AG, Burghausen, Germany, >=98.0%', 'L-Cysteine, from non-animal source, BioReagent, suitable for cell culture, >=98%', '4371-52-2', 'NSC 8746', '202114-66-7', 'L-Cysteine-[1-13C]', '7048-04-6', 'L-Cysteine (hydrochloride hydrate)', 'L-Cysteine hydrochloride monohydrate', 'H-Cys-OH.HCl.H2O', 'L-Cysteine hydrochloride hydrate', '(R)-2-Amino-3-mercaptopropanoic acid hydrochloride hydrate', 'cysteine hydrochloride monohydrate', 'L-CYSTEINE HCl MONOHYDRATE', '345909-32-2', 'L-Cysteine monohydrate monochloride', 'ZT934N0X4W', 'L-cysteine monohydrochloride monohydrate', '(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride', 'MFCD00065606', 'DL-Cysteine HCl Monohydrate', 'H-Cys-OH.HCl', 'Cysteine hydrochloride (USP)', 'Cysteine hydrochloride [USP]', '(R)-2-Amino-3-mercaptopropanoic acid hydrochloride xhydrate', 'Cysteine (as hydrochloride)', '(2R)-2-Amino-3-sulfanyl-propanoic acid hydrochloride monohydrate', 'NSC-755898', 'L-CysteineHclMonohydrate', 'ELCYS', 'NOURESS', 'Elcys (TN)', 'Cysteine hydrochloride monohydrate, L-', 'L-Cysteine HCl hydrate', 'CYSTEINE HCL [INCI]', 'UNII-ZT934N0X4W', 'SCHEMBL43390', 'cysteine hydrochloride hydrate', 'CHEBI:91248', 'DTXSID90990688', 'CYSTEINE HYDROCHLORIDE [II]', 'AC8040', 'L-Cysteine hydrochloride monohydrate;', 'CYSTEINE HYDROCHLORIDE [VANDF]', 'AKOS015855408', 'AKOS015907763', 'AM81651', 'CS-W017431', 'HY-W016715', 'L-Cysteine hydrochloride hydrate, 99%', 'L-cysteine monohydrochloride-monohydrate', 'NSC 755898', 'L-cysteine hydrochloride--water (1/1)', 'L-Cysteine hydrochloride hydrate (JP17)', 'L-CYSTEINE MONOHYDROCHLORIDE [FCC]', 'TS-03861', 'CYSTEINE HYDROCHLORIDE [ORANGE BOOK]', 'Cysteine, hydrochloride, hydrate (1:1:1)', 'CYSTEINE HYDROCHLORIDE [USP MONOGRAPH]', 'L-CYSTEINE HYDROCHLORIDE HYDRATE [JAN]', 'L-CYSTEINE, HYDROCHLORIDE, MONOHYDRATE', 'CYSTEINE, L-, HYDROCHLORIDE MONOHYDRATE', 'D02326', 'EC 615-117-8', 'L-Cysteine hydrochloride monohydrate, USP grade', 'L-2-Amino-3-mercaptopropanoic Acid Hydrochloride', 'L-Cysteine hydrochloride hydrate,98.5-101.5%', 'CYSTEINE HYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'L-Cysteine hydrochloride monohydrate, p.a., 98.5%', '(c)zR(c){2-Amino-3-thiopropanoic acid hydrochloride', 'L-Cysteine hydrochloride monohydrate, >=99.0% (RT)', 'L-CYSTEINE, HYDROCHLORIDE, HYDRATE (1:1:1)', 'Q27163159', '(R)-2-Amino-3-mercaptopropanoicacidhydrochloridexhydrate', 'CYSTEINE HYDROCHLORIDE MONOHYDRATE [EP IMPURITY]', 'CYSTEINE HYDROCHLORIDE MONOHYDRATE [EP MONOGRAPH]', 'L-Cysteine hydrochloride monohydrate, BioUltra, >=99.0% (RT)', '(1R)-1-carboxy-2-sulfanylethan-1-aminium chloride--water (1/1)', 'L-Cysteine hydrochloride monohydrate, JIS special grade, >=99.0%', 'L-Cysteine hydrochloride monohydrate, reagent grade, >=98% (TLC)', 'L-Cysteine hydrochloride monohydrate, tested according to Ph.Eur.', 'Cysteine hydrochloride monohydrate, European Pharmacopoeia (EP) Reference Standard', 'L-Cysteine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'L-Cysteine hydrochloride monohydrate, 99%, FG, produced by Wacker Chemie AG, Burghausen, Germany', 'L-Cysteine hydrochloride monohydrate, FG, produced by Wacker Chemie AG, Burghausen, Germany, Food, 20 mesh', 'L-Cysteine hydrochloride monohydrate, from non-animal source, cell culture tested, meets EP, USP testing specifications', 'L-Cysteine hydrochloride monohydrate, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Cysteine hydrochloride monohydrate, Produced by Wacker Chemie AG, Burghausen, Germany, Life Science, 98.5-101.0% (Ph.Eur (2.2.20))', 'L-cysteine', 'L-Cysteine (hydrochloride hydrate)', '7048-04-6']"	121.019749	-0.6719000000000002	missing	mcebio	pluskal_mce_1D3_I18_id
CZWCKYRVOZZJNM-USOAJAOKSA-N	CZWCKYRVOZZJNM	CC12CCC3C(CC=C4CC(OS(=O)(=O)O)CCC43C)C1CCC2=O	C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	Prasterone sulfate	['Prasterone sulfate', 'DEHYDROEPIANDROSTERONE SULFATE', 'DHEA sulfate', '651-48-9', 'Dehydroisoandrosterone sulfate', 'Dehydroepiandrosterone sulphate', 'DHEAS', 'Dehydroandrosterone sulfate', 'Dehydroepiandrosterone 3-sulfate', 'Dehydroepiandrosterone monosulfate', '3-O-Sulfodehydroepiandrosterone', 'DHEA-S', 'Dehydroisoandrosterone-3-sulfate', 'Prasterone sulphate', '17-Ketoandrost-5-en-3beta-yl sulfate', '3beta-Hydroxyandrost-5-en-17-one 3-sulfate', 'Androst-5-en-17-on-3beta-yl sulfuric acid', 'CCRIS 6746', 'DHEA sulphate', '(3-beta)-3-(Sulfooxy)androst-5-en-17-one', 'Mylis', 'CHEBI:16814', '17-oxoandrost-5-en-3beta-yl hydrogen sulfate', '57B09Q7FJR', 'CHEMBL259898', '651-48-9 (free acid)', '17-oxoandrost-5-en-3beta-yl hydrogen sulphate', 'Androst-5-en-17-one, 3-(sulfooxy)-, (3beta)-', 'Androst-5-en-17-one, 3-(sulfooxy)-, (3.beta.)-', '[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate', '10,13-DIMETHYL-17-OXO-3-SULFOOXY-1,2,3,4,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHRENE', 'Prasterone-3-sulfate', '(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl hydrogen sulfate', 'NSC72822', 'Formylisoglutamic acid', '5-Androsten-3beta-sulfate-17-one', '1099-87-2', '3-beta-hydroxyandrost-5-en-17-one 3-sulfate', 'dehydroepiandrosterone-sulfate', 'UNII-57B09Q7FJR', 'Inflarest', '3beta-Hydroxyandrost-5-en-17-one-3-sulfate', 'Androst-5-en-17-one, 3-(sulfooxy)-, (3b)-', 'ZWY', '17-Oxoandrost-5-en-3-yl hydrogen sulfate', 'GENAFLOW', 'Prasterone-3-sulphate', 'Mylis (*Sodium Salt*)', 'Teloin (*Sodium salt*)', 'Epitope ID:150912', 'Lopac0_000379', 'SCHEMBL27640', 'Dehydroisoandrosterone sulphate', 'Androst-5-en-17-one, 3-(sulfooxy)-, (3-beta)-', 'PRASTERONE SULFURIC ACID', 'KB60', 'Dehydroepiandrosterone-3-sulfate', 'Androst-5-en-17-one, 3-beta-hydroxy-, hydrogen sulfate', 'dehydroepiandrosterone-3-sulphate', 'DTXSID8040228', 'Dehydroepiandrosterone 3-sulphate', 'Androst-5-en-17-one, 3.beta.-hydroxy-, hydrogen sulfate', 'CZWCKYRVOZZJNM-USOAJAOKSA-N', 'PRASTERONE SULFATE [MART.]', 'Dehydroepiandrosterone 3beta-sulfate', 'PRASTERONE SULFATE [WHO-DD]', '3beta-Sulfooxy-5-androsten-17-one', '5-Androsten-3-beta-sulfate-17-one', 'BDBM50375559', 'CMC_13438', 'LMST05020010', 'PB-005', 'AKOS027320789', 'Androst-5-en-17-on-3beta-yl sulfate', 'DB05804', 'Androst-5-en-17-one-3beta-yl sulfate', 'Androst-5-ene-17-one-3beta-yl-sulfate', 'MS-25917', '3b-hydroxyandrost-5-en-17-one 3-sulfate', '3beta-Hydroxy-5-androsten-17-one sulfate', 'DEHYDROEPIANDROSTERONE SULFATE [MI]', '17-Oxoandrost-5-en-3-yl hydrogen sulphate', '17-oxoandrost-5-en-3b-yl hydrogen sulfate', '3-b-hydroxyandrost-5-en-17-one 3-sulfate', '3b-Hydroxyandrost-5-en-17-one 3-sulphate', 'HY-113416', '17-Oxoandrost-5-en-3b-yl hydrogen sulphate', '3-b-Hydroxyandrost-5-en-17-one 3-sulphate', '3beta-Hydroxy-5-androsten-17-one 3-sulfate', 'CS-0059419', 'NS00069789', '(3beta)-3-(sulfooxy)-Androst-5-en-17-one', '3beta-Hydroxy-5-androsten-17-one monosulfate', '3beta-hydroxyandrost-5-en-17-one 3-sulphate', '3-beta-Hydroxyandrost-5-en-17-one 3-sulphate', 'C04555', '3b-hydroxy-Androst-5-en-17-one hydrogen sulfate', '3b-Hydroxy-Androst-5-en-17-one hydrogen sulphate', '(3beta)-17-oxoandrost-5-en-3-yl hydrogen sulfate', '3beta-hydroxy-Androst-5-en-17-one hydrogen sulfate', 'Q2505402', '3beta-hydroxy-Androst-5-en-17-one hydrogen sulphate', 'Dehydroepiandrosterone sulfate; DHEA sulfate; DHEA-S', 'Androst-5-en-17-one, 3-(sulfooxy)-, (3beta)- (9CI)', 'Androst-5-en-17-one, 3beta-hydroxy-, hydrogen sulfate (6CI,8CI)', '17-oxo-8alpha,10alpha,13alpha,14beta-androst-5-en-3alpha-yl hydrogen sulfate', 'Dehydroepiandrosterone sulfate (sodium salt)', 'sodium prasterone sulfate', 'Prasterone sodium sulfate', 'Sodium dehydroepiandrosterone sulfate', 'Dehydroepiandrosterone sulfate sodium salt', 'Dehydroepiandrosterone sulfate sodium', 'Sodium dehydroepiandrosterone-3-sulfate', 'Sodium prasterone sulfate anhydrous', 'Sodium androst-5-en-17-one-3-beta-yl sulfate', 'Sodium prasterone sulfate [JAN]', 'B9840IHU4T', 'Dehydroisoandrosterone sulfate sodium salt', 'NSC-72822', 'Teloin', 'Dehydroisoandrosterone 3-sulfate sodium', 'EINECS 214-152-2', 'NSC 72822', 'UNII-B9840IHU4T', 'Sodium (3beta)-androst-5-en-17-one 3-sulphate', 'Androst-5-en-17-one, 3-(sulfooxy)-, sodium salt, (3-beta)-', 'Prasterone sulfate sodium', 'Androst-5-en-17-one, 3-beta-hydroxy-, sulfate (ester), sodium salt', 'SCHEMBL606953', 'CHEMBL1573900', 'CHEBI:91028', '3beta-Hydroxy-5-androsten-17-one sodium sulfate dihydrate', 'DTXSID00273954', 'Androst-5-en-17-one, 3-(sulfooxy)-, sodium salt, (3beta)-', 'Androst-5-en-17-one, 3-(sulfooxy)-, sodium salt, (3.beta.)-', 'dehydroepiandrosterone sodium sulfate', 'HY-B0765', 'Androst-5-en-17-one, 3.beta.-hydroxy-, hydrogen sulfate, sodium salt', 'Androst-5-en-17-one, 3beta-hydroxy-, hydrogen sulfate, sodium salt', 'AKOS037646560', 'ANDROST-5-EN-17-ONE, 3-beta-HYDROXY-, ESTER with SODIUM SULFATE', 'Dehydroepiandrosterone 3-sulfate sodium', 'Sodium Dehydroisoandrosterone-3-sulfate', 'Dehydroisoandrosterone sulfate sodium sal', 'AS-69569', 'PRASTERONE SODIUM SULFATE [MART.]', 'PRASTERONE SODIUM SULFATE ANHYDROUS', 'PRASTERONE SODIUM SULFATE [WHO-DD]', 'CS-0009649', 'Dehydroepiandrosterone-3-sulfate Sodium Salt', 'EU-0100379', 'S0520', 'sodium 17-oxoandrost-5-en-3beta-yl sulfate', 'DEHYDROEPIANDROSTERONE-3-SULFATE SODIUM', 'sodium 17-oxoandrost-5-en-3beta-yl sulphate', 'D 5297', 'H11595', 'DEHYDROEPIANDROSTERONE SODIUM SULFATE [MI]', 'Sodium (3beta)-17-oxoandrost-5-en-3-yl sulfate', 'sodium 3beta-hydroxyandrost-5-en-17-one 3-sulfate', 'W-108700', '5-ANDROSTEN-3BETA-OL-17-ONESULFATESODIUMSALT', 'Q27163028', '3.BETA.-HYDROXY-5-ANDROSTEN-17-ONE SODIUM SULFATE', 'ANDROST-5-EN-17-ONE, 3-(SULFOOXY)-, SODIUM SALT (1:1), (3.BETA.)-', 'sodium (3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfate', 'sodium;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate', 'Prasterone sulfate', 'Dehydroepiandrosterone sulfate (sodium salt)', '1099-87-2']	368.165745	3.7063000000000033	negative	mcebio	pluskal_mce_1D3_I18_id
QSZKEDWVAOAFQY-HJWRWDBZSA-N	QSZKEDWVAOAFQY	CCCCCCC=CCCCCCCCCCCOC(C)=O	CCCCCC/C=C\CCCCCCCCCCOC(C)=O	11-cis-vaccenyl acetate	['11-cis-vaccenyl acetate', '6186-98-7', '11-cis Vaccenyl Acetate', '(Z)-OCTADEC-11-ENYL ACETATE', 'cis-vaccenyl acetate', '(z)-11-octadecenyl acetate', 'Vaccenyl acetate', '[(Z)-octadec-11-enyl] acetate', '(Z)-11-Vaccenyl acetate', 'Vaccenyl acetate, 11-cis-', '49M29ZH9TS', '(Z)-11-Octadecen-1-ol acetate', '11Z-Octadecenyl acetate', '(11Z)-octadec-11-en-1-yl acetate', '11-Octadecen-1-ol, acetate, (Z)-', 'UNII-49M29ZH9TS', '11-Octadecen-1-ol, acetate, (11Z)-', '11-Octadecen-1-ol, 1-acetate, (11Z)-', 'Z-11-Octadecen-1-ol acetate', 'SCHEMBL1302527', 'CHEBI:46274', 'QSZKEDWVAOAFQY-HJWRWDBZSA-N', 'acetyl (11Z)-octadec-11-enoate', 'DTXSID401028467', 'HMS3650F07', '(11Z)-11-Octadecenyl acetate #', '(11Z)-11-Octadecen-1-yl acetate', 'LMFA07010387', 'AKOS027288929', 'PD019604', 'TS-07659', 'HY-128900', 'CS-0101985', 'SR-01000946336', 'Q6584358', 'SR-01000946336-1', '11-cis-vaccenyl acetate', '11-cis-Vaccenyl acetate', '6186-98-7']	310.28718	6.587000000000008	missing	mcebio	pluskal_mce_1D3_I18_id
MPQLCQKBYRSPNA-UHFFFAOYSA-N	MPQLCQKBYRSPNA	O=C1CCC(N2C(=O)c3c(cc(F)cc3)C2=O)C(=O)N1	O=C1CCC(N2C(=O)c3c(cc(F)cc3)C2=O)C(=O)N1	835616-61-0	"['835616-61-0', '2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindoline-1,3-dione', 'Thalidomide 5-fluoride', '2-(2,6-DIOXOPIPERIDIN-3-YL)-5-FLUOROISOINDOLE-1,3-DIONE', '1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-5-fluoro-', 'MFCD30188075', '2-(2,6-dioxopiperidin-3-yl)-5-fluoro-2,3-dihydro-1H-isoindole-1,3-dione', ""Thalidomide-5'-fluoride"", 'LCWG009', 'SCHEMBL13284601', 'DTXSID50744063', '2-(2,6-Dioxo-3-piperidinyl)-5-fluoro-1,3-isoindolinedione', 'BDBM511657', '2832711-51-8', 'AMY27727', 'EX-A3914', 'US11059801, Compound D-24', 'AKOS037653474', 'HY-W087383', 'BP-27966', 'SY246564', 'CS-0127616', 'W19652', 'EN300-7434256', 'A904146', 'Z2508928182', '2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-1H-isoindole-1,3(2H)-dione', '2-[(3S)-2,6-dioxo-3-piperidyl]-5-fluoro-isoindoline-1,3-dione', '5-Fluorothalidomide', '835616-61-0', 'Thalidomide 5-fluoride', '835616-61-0']"	276.054635	0.11748	missing	mcebio	pluskal_mce_1D3_I18_id
BVJSUAQZOZWCKN-UHFFFAOYSA-N	BVJSUAQZOZWCKN	OCc1ccc(O)cc1	OCc1ccc(O)cc1	4-hydroxybenzyl alcohol	['4-hydroxybenzyl alcohol', '623-05-2', '4-(Hydroxymethyl)phenol', 'p-Hydroxybenzyl alcohol', 'p-Methylolphenol', '4-Hydroxybenzenemethanol', '4-Methylolphenol', 'Benzenemethanol, 4-hydroxy-', '4-Hydroxybenzylalcohol', 'p-(Hydroxymethyl)phenol', 'Benzyl alcohol, p-hydroxy-', 'Gastrodigenin', 'alpha-Hydroxy-p-cresol', 'MFCD00004658', 'Parahydroxybenzyl Alcohol', '.alpha.-Hydroxy-p-cresol', '1A3AH1FP1B', 'CHEMBL202132', 'CHEBI:67410', 'NSC-227926', '4-Hydroxymethyl-phenol', 'CCRIS 5114', 'p-hydroxy benzyl alcohol', 'EINECS 210-768-0', '(4-Hydroxyphenyl)methanol', 'UNII-1A3AH1FP1B', 'NSC 227926', 'a-hydroxy-p-cresol', '4-hydroxymethylphenol', 'p-Hydroxybenzyl alcoho', '4-hydroxymethyl phenol', '4-hydroxybenzyl-alcohol', '4-Hydroxy-benzylalcohol', '4-Hydroxyphenyl methanol', 'p-hydroxy-Benzyl alcohol', '4-Hydroxyphenyl Carbinol', '4-hydroxy benzyl alcohol', '4-hydroxy-benzyl alcohol', '4HBA', 'B4-hydroxy-enzenemethanol', 'para-hydroxybenzyl alcohol', '4-hydroxyl-benzyl alcohol', 'bmse000623', 'bmse010028', 'EC 210-768-0', 'SCHEMBL62690', '4-Hydroxybenzyl alcohol, 99%', 'DTXSID8073920', 'FEMA NO. 3987', 'HMS3885O08', 'BCP27109', 'Benzyl alcohol, p-hydroxy- (8CI)', 'HY-Y0892', 'STR00674', 'HYDROXYBENZYL ALCOHOL [INCI]', 'BDBM50177408', 'Benzenemethanol, 4-hydroxy- (9CI)', 'NSC227926', 's3857', 'STL284640', 'AKOS000121529', '4-HYDROXYBENZYL ALCOHOL [FHFI]', '4-Hydroxybenzyl alcohol, >=98%, FG', 'CCG-266090', 'CS-W019891', 'PS-3494', 'AC-24727', 'SY003753', '4-(hydroxymethyl)phenol (ACD/Name 4.0)', 'DB-003490', '4-Hydroxybenzyl alcohol, analytical standard', 'AM20050567', 'H0224', 'NS00005609', 'EN300-21091', 'A15709', 'C17467', 'C93495', 'Q-200481', 'Q5526828', 'F0001-1668', 'Z104490108', '4-(Hydroxymethyl)phenol;p-Hydroxybenzyl alcohol;p-Methylolphenol', 'InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H', '4-(Hydroxymethyl)pheno', 'ACT01155', 'FT-0618701', '4-hydroxybenzyl alcohol', '4-Hydroxybenzyl alcohol', '623-05-2']	124.052429	0.36738	missing	mcebio	pluskal_mce_1D3_I18_id
XXCAYCBBVUGGDY-OIBXWCBGSA-N	XXCAYCBBVUGGDY	O=S(=O)(NC1COCC(n2c3c(cc(Cl)cc3)c3c2ccc(Cl)c3)C1O)c1ccc(OC(F)(F)F)cc1	O=S(=O)(N[C@@H]1COC[C@H](n2c3c(cc(Cl)cc3)c3c2ccc(Cl)c3)[C@H]1O)c1ccc(OC(F)(F)F)cc1	Anticancer agent 7	['Anticancer agent 7', '2088956-21-0', 'N-[(3R,4R,5S)-5-(3,6-Dichlorocarbazol-9-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide', 'SCHEMBL18637649', 'XXCAYCBBVUGGDY-OIBXWCBGSA-N', 'AKOS040757257', 'HY-W072940', 'MS-30356', 'CS-0105727', 'F82476', 'Anticancer agent 7', 'Anticancer agent 7', '2088956-21-0']	574.034383	3.8519400000000026	negative	mcebio	pluskal_mce_1D3_I18_id
XSDZPPRQLIZLDG-UHFFFAOYSA-N	XSDZPPRQLIZLDG	COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1	COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1	JSH-150	['JSH-150', '2247481-21-4', '4-(((4-(5-Chloro-2-((trans-4-((2-methoxyethyl)amino)cyclohexyl)amino)pyridin-4-yl)thiazol-2-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile', 'CHEMBL4281048', '4-[[[4-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyridin-4-yl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile', '4-[({4-[5-chloro-2-({4-[(2-methoxyethyl)amino]cyclohexyl}amino)pyridin-4-yl]-1,3-thiazol-2-yl}amino)methyl]oxane-4-carbonitrile', 'SCHEMBL21747575', 'SCHEMBL21747576', 'JSH 150', 'JSH 150; JSH150', 'BCP33243', 'EX-A3624', 'HY-X0150', 'BDBM50466210', 'MFCD31807311', 's8783', 'AKOS040759420', 'AC-36447', 'MS-29384', 'CS-0014379', 'D81600', 'A937765', '4-(((4-(5-Chloro-2-(((1r,4r)-4-((2-methoxyethyl)amino)cyclohexyl)amino)pyridin-4-yl)thiazol-2-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile', 'JSH-150', 'JSH-150', '2247481-21-4']	504.207423	3.408640000000003	positive	mcebio	pluskal_mce_1D3_I18_id
NLZUEZXRPGMBCV-UHFFFAOYSA-N	NLZUEZXRPGMBCV	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	2,6-Di-tert-butyl-4-methylphenol	['2,6-Di-tert-butyl-4-methylphenol', '128-37-0', 'Butylhydroxytoluene', '2,6-Di-tert-butyl-p-cresol', '2,6-Di-t-butyl-4-methylphenol', 'Ionol', 'DBPC', 'Stavox', 'BHT', 'Impruvol', 'Ionol CP', 'Dalpac', 'Deenax', 'Dibunol', 'Ionole', 'Kerabit', 'Topanol', 'Vianol', 'Antioxidant KB', 'Antioxidant 4K', 'Sumilizer BHT', 'Topanol O', 'Topanol OC', 'Vanlube PC', 'Antioxidant 29', 'Antioxidant 30', 'Antioxidant DBPC', 'Sustane BHT', 'Tenamene 3', 'Vanlube PCX', 'Nonox TBC', 'Tenox BHT', 'Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-', 'Chemanox 11', 'Agidol', 'Catalin CAO-3', 'Ionol 1', 'Advastab 401', '3,5-Di-tert-butyl-4-hydroxytoluene', 'BUKS', 'Parabar 441', '2,6-ditert-butyl-4-methylphenol', 'Antrancine 8', 'Vulkanox KB', 'Catalin antioxydant 1', '2,6-Di-tert-butyl-4-cresol', 'Ionol (antioxidant)', 'Paranox 441', '2,6-Bis(1,1-dimethylethyl)-4-methylphenol', 'Antioxidant MPJ', 'Antioxidant 4', 'Alkofen BP', 'AO 4K', 'CAO 1', 'CAO 3', 'Di-tert-butyl-p-cresol', 'Di-tert-butyl-p-methylphenol', 'Swanox BHT', 'Antox QT', 'Tenamen 3', 'Agidol 1', 'Antioxidant 264', 'Bht (food grade)', 'o-Di-tert-butyl-p-methylphenol', 'Antioxidant T 501', 'Ional', 'Nocrac 200', 'AO 29', 'NCI-C03598', '2,6-Di-tert-butyl-1-hydroxy-4-methylbenzene', '2,6-Di-tert-butyl-p-methylphenol', '2,6-Di-terc.butyl-p-kresol', 'Dbpc (technical grade)', '4-Hydroxy-3,5-di-tert-butyltoluene', 'FEMA No. 2184', '4-Methyl-2,6-tert-butylphenol', 'Butylhydroxytoluenum', 'Di-tert-butylcresol', 'AOX 4K', 'Dibutylhydroxytoluene', '2,6-ditert-butyl-4-methyl-phenol', 'Ionol CP-antioxidant', 'P 21', '2,6-DI-T-BUTYL-P-CRESOL', '4-Methyl-2,6-di-tert-butylphenol', 'AOX 4', 'Butyl hydroxy toluene', 'CCRIS 103', 'Popol', 'HSDB 1147', 'BHT 264', 'Bht(food grade)', 'NSC 6347', 'NSC-6347', '4-Methyl-2,6-di-terc. butylfenol', 'EINECS 204-881-4', 'Ionol BHT', 'Ralox BHT', '2,6-Di-tert-butyl-4-hydroxytoluene', '2,6-Di-tert-butyl-4-methyl-phenol', '1-Hydroxy-4-methyl-2,6-di-tert-butylbenzene', 'MFCD00011644', '2,6-ditertiary-butyl-p-cresol', 'Dbpc(technical grade)', 'DTXSID2020216', 'E321', 'CHEBI:34247', '2,6-Di-tert-butyl-4-methylhydroxybenzene', 'AI3-19683', 'p-Cresol, 2,6-di-tert-butyl-', 'INS-321', '1P9D0Z171K', '2,6-bis(tert-butyl)-4-methylphenol', '2,6-Di-tert-butylcresol', 'CHEMBL146', 'Di-tert-Butyl-4-methylphenol', 'DTXCID20216', 'INS NO.321', 'E-321', 'FEMA 2184', 'NSC6347', '2,6-di-tert-butyl-4-methyl phenol', 'NCGC00091761-03', 'Tonarol', 'Toxolan P', 'Caswell No. 291A', '2,6-DI(TERT-BUTYL-D9)-4-METHYLPHENOL-3,5,O-D3', 'Annulex BHT', 'BUTYLHYDROXYTOLUENE (EP MONOGRAPH)', 'BUTYLHYDROXYTOLUENE [EP MONOGRAPH]', 'CAS-128-37-0', 'Butylohydroksytoluenu', 'Butylohydroksytoluenu [Polish]', 'Di-tert-butyl-p-cresol (VAN)', 'di-tert-butyl-methylphenol', 'Di tert butyl methylphenol', '2,6-Di-terc.butyl-p-kresol [Czech]', 'EPA Pesticide Chemical Code 022105', '2,6 Di tert butyl p cresol', 'UNII-1P9D0Z171K', '4-Methyl-2,6-di-terc. butylfenol [Czech]', '2,6 Di t butyl 4 methylphenol', 'Lowinox BHT', 'Nipanox BHT', 'BHT Swanox', 'BHT, food grade', '4-Methyl-2,6-di-t-butyl-phenol', '2, food grade', '2,6 Di tert butyl 4 methylphenol', '3IM', 'Dibutyl-para-cresol', 'NAUGARD BHT', 'PERMANAX BHT', 'TOPANOL BHT', 'YOSHINOX BHT', 'ANTAGE BHT', 'TOPANOL OL', 'VANOX PC', 'IONOL K', 'Spectrum_001790', 'SpecPlus_000768', 'CATALIN CAO 3', 'Methyldi-tert-butylphenol', 'Spectrum3_001849', 'Spectrum5_001612', 'BHT [INCI]', 'Hydagen DEO (Salt/Mix)', 'BHT [FCC]', 'LUBRIZOL 817', 'ULTRANOX 226', 'EC 204-881-4', '2,6-di-Butyl-para-cresol', '2.6-di-t-butyl-p-cresol', 'SCHEMBL3950', '2,6-ditert-butyl-p-cresol', 'p-Cresol,6-di-tert-butyl-', 'Di-tert-Butylparamethylphenol', 'BSPBio_003238', 'KBioSS_002281', '2,6-di-tert.butyl-p-cresol', 'IONOL 330', 'MLS000069425', 'BIDD:ER0031', 'DivK1c_006864', 'P 21 (PHENOL)', 'SPECTRUM1600716', '2,6-bis-tert-butyl-p-cresol', '2,6-di-tert-butyl-paracresol', '2,6-di-tert-butylmethylphenol', '2,6-di-tert. butyl-p-cresol', '2,6-di-tert.-butyl-p-cresol', 'T 501 (PHENOL)', '2,6-di-tert-butyl-para-cresol', '2,6-di-tert-Butyl-methylphenol', '2,6-ditertbutyl-4-methylphenol', '2,6-di-t butyl-4-methylphenol', '2.6-di-t-butyl-4-methylphenol', 'KBio1_001808', 'KBio2_002280', 'KBio2_004848', 'KBio2_007416', 'KBio3_002738', '2,6-di-tert-butyl-4-methylenol', '2,6-di-tert-butyl-4methylphenol', '2,6-di-tert-butyl4-methylphenol', '2,6-di-tertbutyl-4-methylphenol', '2,6-ditert.butyl-4-methylphenol', 'BHT1506', '2,6-Di(tert-butyl)hydroxytoluene', '18 - Anti-oxidants in copra oil', '2,6-di(t-butyl)-4-methylphenol', '2,6-di-t- butyl-4-methylphenol', '2,6-di-t-butyl 4-methyl phenol', '2,6-di-t-butyl-4-methyl phenol', '2,6-di-t-butyl-4-methyl-phenol', '3,5-di-t-butyl-4-hydroxytoluene', 'HMS2091E21', 'HMS2231M22', 'HMS3369G17', 'HMS3750M21', 'Pharmakon1600-01600716', '2,1-dimethylethyl)-4-methylphenol', '2,6-di-tert-butyl 4-methylphenol', '2,6-di-tert-butyl-4 methylphenol', '2,6-di-tert-butyl4-methyl phenol', '2,6-di-tert.butyl-4-methylphenol', '2,6-ditert.-butyl-4-methylphenol', '2.6-di-tert-butyl-4-methylphenol', '4-methyl-2,6-di-tert.butylphenol', '2,6-di-ter-butyl-4-methyl-phenol', '2,6-Di-tert.-Butyl4-methylphenol', '2,6-ditertiarybutyl-4-methylphenol', '2.6-di- t-butyl- 4-methylphenol', 'AMY40200', 'HY-Y0172', 'STR04334', '2,6 -di-tert-butyl-4-methylphenol', '2,6-di(tert-butyl)-4-methylphenol', '2,6-Di-tert-butyl-p-cresol, 8CI', '2,6-di-tert.-butyl-4-methylphenol', 'Tox21_113537', 'Tox21_201093', 'Tox21_303408', '2,6-di-tert-butyl-p-cresol (BHT)', '2,6-Di-tert-butyl-para-methylphenol', 'BDBM50079507', 'NSC759563', 's6202', 'STL277184', '2,6-di-tert. butyl-4-methyl phenol', '2,6-Di-(tert-butyl)-4-methylphenol', 'AKOS000269037', 'Tox21_113537_1', 'CCG-207937', 'CS-W020053', 'NSC-759563', '2,6-TERT-BUTYL-4-METHYLPHENOL', 'Phenol, 2,6-di-tert-butyl-4-methyl-', 'NCGC00091761-01', 'NCGC00091761-02', 'NCGC00091761-04', 'NCGC00091761-05', 'NCGC00091761-06', 'NCGC00091761-07', 'NCGC00257275-01', 'NCGC00258645-01', 'AC-10553', 'SMR000059076', '2,6-Di-tert-butyl-4-methylphenol (BHT)', '2,6-Di-tert-butyl-4-methylphenol, 99%', 'BUTYLHYDROXYTOLUENUM [WHO-IP LATIN]', 'SBI-0052890.P002', '4-HYDROXY-3,5-DI-T-BUTYL-TOLUENE', '2,6-Di-tert-butyl-4-methylphenol, >=99%', 'D0228', 'NS00010740', 'Phenol,6-bis(1,1-dimethylethyl)-4-methyl-', 'T 501', '2,6-bis-(1,1-dimethylethyl)-4-methylphenol', '4-Methyl-2,6- di(1,1-dimethylethyl)phenol', '4-METHYL-2,6-DITERTIARY-BUTYL-PHENOL', 'EN300-52982', 'PK04_181024', '2,6-Di-tert-butyl-1-hydroxy-4-methyl benzene', 'D02413', 'D77866', 'MLS-0146297.0001', 'AB00053233_09', 'Phenol, 3,5-bis(1,1-dimethylethyl)-4-methyl-', '2,6-Bis(1,1-dimethylethyl)-4-methylphenol, 9CI', '2,6-Di-tert-butyl-4-methylphenol, puriss., 99%', 'A937188', 'AC-907/25014329', 'Q221945', 'SR-01000735918', 'SR-01000735918-2', 'W-108376', '9FC4DFC8-480D-487C-A74A-2EC9EECE92C4', 'BENZENE,1,3-DITERT.BUTYL,2-HYDROXY,5-METHYL', 'BRD-K53153417-001-01-3', 'BRD-K53153417-001-06-2', 'F0001-0395', 'Z764922868', '2,6-Di-tert-butyl-4-methylphenol, purum, >=99.0% (GC)', 'WLN: 1X1 & 1 & R BQ E1 CX1 & 1 & 1', '2,6-Di-tert-butyl-4-methylphenol, >=99.0% (GC), powder', '2,6-Di-tert-butyl-4-methylphenol, SAJ first grade, >=99.0%', '2,6-Di-tert-butyl-4-methylphenol, tested according to Ph.Eur.', '3,5-Di-tert-4-butylhydroxytoluene (BHT), analytical standard', '2,6-Di-tert-butyl-4-methylphenol 1000 microg/mL in Acetonitrile', 'Butylhydroxytoluene, European Pharmacopoeia (EP) Reference Standard', '2,6-Di-tert-butyl-4-methylphenol, certified reference material, TraceCERT(R)', '2,6-DI-TERT-BUTYL-P-CRESOL2,6-BIS(1,1-DIMETHYLETHYL)-4-METHYL-PHENOL', 'InChI=1/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H', '2,6-di-tert-butyl-4-methylphenol-d24', '1219805-92-1', 'BHT FCC/NF', 'FT-0610731', '2,6-D[(CH3)3C]2C6H2(CH3)OHi-tert-butyl-p-cresol', 'Butylated hydroxytoluene', '2,6-Di-tert-butyl-4-methylphenol', 'Butylated hydroxytoluene', '128-37-0']	220.182715	3.669080000000003	missing	mcebio	pluskal_mce_1D3_I18_id
RTTAGBVNSDJDTE-UHFFFAOYSA-N	RTTAGBVNSDJDTE	C=C(CC(=O)OCC)C(=O)O	C=C(CC(=O)OCC)C(=O)O	57718-07-7	['57718-07-7', 'Monoethyl Itaconate', 'beta-Monoethyl itaconate', '4-ethoxy-2-methylene-4-oxobutanoic acid', '4-ethoxy-2-methylidene-4-oxobutanoic acid', 'Itaconic acid ethyl ester', 'Butanedioic acid, methylene-, 4-ethyl ester', '5P4O02U3EZ', 'MFCD00059138', 'Butanedioic acid,2-methylene-,4-ethyl ester', '4-Ethyl hydrogen itaconate', 'Ethylitaconate', 'beta-Ethyl Itaconate', '?-monoethyl itaconate', '4-Ethoxy-2-methylene-4-oxobutyric acid', '4-Ethoxy-2-methylene-4-oxo-butanoic acid', '4-Ethyl Methylenesuccinate', 'UNII-5P4O02U3EZ', 'SCHEMBL262251', 'CCRIS 9500', 'RTTAGBVNSDJDTE-UHFFFAOYSA-N', '.BETA.-MONOETHYL ITACONATE', 'DTXSID701347462', 'AKOS017343316', 'HY-W076778', '2-(2-Ethoxy-2-oxoethyl)acrylic acid #', 'AS-65801', 'SY050931', 'DB-253180', 'CS-0112955', 'I0268', 'D80335', 'SUCCINIC ACID, METHYLENE-, 4-ETHYL ESTER', 'BUTANEDIOIC ACID, 2-METHYLENE-, 4-ETHYL ESTER', 'Q27896774', '(+)-[[(2Z)-[2-[[(2S3S)-2-[[(AMINOCARBON', 'InChI=1/C7H10O4/c1-3-11-6(8)4-5(2)7(9)10/h2-4H2,1H3,(H,9,10', 'Itaconic acid 4-ethyl ester', '57718-07-7', 'Monoethyl itaconate', '57718-07-7']	158.057909	0.5804	missing	mcebio	pluskal_mce_1D3_I19_id
APEJMQOBVMLION-VOTSOKGWSA-N	APEJMQOBVMLION	NC(=O)C=Cc1ccccc1	NC(=O)/C=C/c1ccccc1	CINNAMAMIDE	['CINNAMAMIDE', 'trans-Cinnamamide', '621-79-4', '22031-64-7', '3-Phenylacrylamide', 'Cinnamic amide', '3-Phenyl-2-propenamide', '3-Phenylpropenamide', '(E)-3-phenylprop-2-enamide', '2-Benzylideneacetamide', '(E)-Cinnamamide', 'trans-3-Phenylacrylamide', 'Cinnamide', 'Cinnamamide, (E)-', '(2E)-3-Phenyl-2-propenamide', '(2E)-3-phenylprop-2-enamide', 'Cinnamamide, predominantly trans', 'trans-Cinnamoylamine', 'trans Cinnamic acid amide', '2-Propenamide, 3-phenyl-', '3-Phenyl-acrylamide', '2-Propenamide, 3-phenyl-, (2E)-', 'Y0JET56H7N', '3-phenylprop-2-enamide', 'Cinnamamide (Predominantly trans)', '2-Propenamide, 3-phenyl-, (E)-', 'trans-.beta.-(Aminocarbonyl)styrene', 'MFCD00008033', 'NSC-32953', 'NSC-244944', 'Ginnamic acid amide', 'EINECS 210-707-8', 'NSC 32953', 'UNII-Y0JET56H7N', 'BRN 2040577', 'coumaramide', 'AI3-03764', 'CINNANAMIDE', 'ZimtsA currencyureamid', '(E)-3-phenylacrylamide', 'trans-cinnamic acid amide', '(E)-3-phenyl-acrylamide', '97%, predominantly trans', 'WLN: ZV1U1R', 'Cinnamamide(Predominantlytrans)', 'CHEBI:23246', 'CHEBI:76320', 'trans-beta-(Aminocarbonyl)styrene', 'DTXSID901035045', '(2E)-3-Phenyl-2-propenamide #', 'NSC32953', 'AC7815', 'NSC244944', 'AKOS005071667', 'AS-0058', 'Cinnamamide, predominantly trans, 97%', 'CS-W018211', 'HY-W017495', 'NSC 244944', 'MITOMYCIN IMPURITY A [EP IMPURITY]', '3-PHENYL-2-PROPENOIC AMIDE, (E)-', 'NS00014396', 'U-2422', '(E)-3-Phenylprop-2-enamide (trans-Cinnamamide)', 'A833630', 'J-014435', 'J-520049', 'W-105038', 'Q63390539', '(E)-3-phenylprop-2-enamide;Cinnamamide (Predominantly trans)', 'DH6', 'Benzeneacrylamide', 'DTXSID4060739', 'BB 0254398', 'CINNAMAMIDE', '(E)-Cinnamamide', '22031-64-7']	147.068414	1.13039	positive	mcebio	pluskal_mce_1D3_I19_id
LZXMNZWXKWSYMY-UHFFFAOYSA-N	LZXMNZWXKWSYMY	CN(C)CCC(=O)c1cc(Cl)c(Cl)cc1	CN(C)CCC(=O)c1cc(Cl)c(Cl)cc1	1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-one	"['1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-one', '50516-63-7', 'CHEMBL264166', 'CHEMBL536752', 'CBMicro_008322', 'Oprea1_299877', 'SCHEMBL9337894', 'DTXSID90330742', 'SMSF0009829', 'BDBM50201782', 'STL504745', 'AKOS017547764', 'CB10930', '1-(3,4-Dichlorophenyl)-3-(dimethylamino)-1-propanone', ""3',4'-Dichloro-beta-(dimethylamino)propiophenone"", '75144-12-6', 'Antitrypanosomal agent 1', '1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride', '1-(3,4-Dichlorophenyl)-3-dimethylamino-1-propanone HCl', '1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride', 'MFCD01220371', '1-(3,4-Dichlorophenyl)-3-(dimethylamino)-1-propanone Hydrochloride', '1-(3,4-DICHLOROPHENYL)-3-DIMETHYLAMINO-1-PROPANONE HYDROCHLORIDE', 'BIM-0008404.P001', 'Cambridge id 5927943', 'SCHEMBL16414647', 'DTXSID10386943', '1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-one,hydrochloride', 'LT0130', 'NSC304108', 'HY-W052512', 'NSC-304108', 'SB82221', 'SY096675', 'CS-0045380', 'A917765', 'SR-01000223590', 'SR-01000223590-1', '1-(3,4-Dichlorophenyl)-3-(dimethylamino)propan-1-one HCl', '1-(3,4-Dichloro-phenyl)-3-dimethylamino-propan-1-one hydrochloride', '1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-onehydrochloride', '1-(3,4-Dichlorophenyl)-3-dimethylamino-1-propanonehydrochloride', '1-(3,4-Dichlorophenyl)-3-(dimethylamino)propan-1-one--hydrogen chloride (1/1)', '1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-one', 'Antitrypanosomal agent 1', '75144-12-6']"	245.037419	3.073090000000001	positive	mcebio	pluskal_mce_1D3_I19_id
BRRSNXCXLSVPFC-UHFFFAOYSA-N	BRRSNXCXLSVPFC	O=C(O)c1c(O)c(O)c(O)cc1	O=C(O)c1c(O)c(O)c(O)cc1	2,3,4-TRIHYDROXYBENZOIC ACID	"['2,3,4-TRIHYDROXYBENZOIC ACID', '610-02-6', '4-Pyrogallolcarboxylic acid', 'Pyrogallolcarboxylic acid', '2,3,4-Trihydroxybenzoate', 'Pyrogallol-4-carboxylic acid', 'Benzoic acid, 2,3,4-trihydroxy-', '2,3,4-Trihydroxybenzene carboxylic acid', 'MFCD00002447', 'AD1ID2JF5O', '2,3,4-Trihydroxybenzoic Acid Hydrate', 'CHEMBL220779', 'CHEBI:88714', 'NSC-27436', '2,3,4-Trihydroxybenzenecarboxylic acid', 'Benzoic acid, trihydroxy-', 'EINECS 210-205-9', 'UNII-AD1ID2JF5O', 'NSC 27436', 'BRN 2210807', '2,3,4-Trihydroxy-benzoic acid', 'pyrogallolcarboxylate', 'trihydroxybenzoic acid', '2,4-Trihydroxybenzoate', '2,4-Trihydroxybenzoic acid', 'Oprea1_870375', 'SCHEMBL77708', '4-10-00-01971 (Beilstein Handbook Reference)', 'Benzoic acid,3,4-trihydroxy-', 'DTXSID20209851', 'Pyrogallic acid-4-carboxylic acid', 'NSC27436', '2,3,4-TRIHYDROXYBENZOICACID', 'BDBM50205386', 's6018', '2,4-Trihydroxybenzene carboxylic acid', '2,3,4-Trihydroxybenzoic acid, 97%', 'AKOS004114674', 'AS-8189', 'CS-W017709', 'HY-W016993', 'AC-11254', 'PD124114', 'SY038924', 'DB-019661', 'NS00034523', 'P0571', 'S12282', 'W-105210', 'Q27160621', ""2,3,4-TRIHYDROXY-4'-ETHOXYBENZOPHENONE_met013"", 'F1995-0241', 'InChI=1/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12', 'FT-0609392', '2,3,4-TRIHYDROXYBENZOIC ACID', '2,3,4-Trihydroxybenzoic acid', '610-02-6']"	170.021523	-0.9403400000000002	negative	mcebio	pluskal_mce_1D3_I19_id
UYEUUXMDVNYCAM-UHFFFAOYSA-N	UYEUUXMDVNYCAM	O=c1[nH]c(=O)c2nccnc2[nH]1	O=c1[nH]c(=O)c2nccnc2[nH]1	Lumazine	['Lumazine', '487-21-8', '2,4-DIHYDROXYPTERIDINE', '2,4-Pteridinediol', '2,4(1H,3H)-Pteridinedione', 'pteridine-2,4(1H,3H)-dione', 'Lumazin', 'pteridine-2,4-diol', '1H-pteridine-2,4-dione', 'Pteridine-2,4-dione', '2,4(3H,8H)-Pteridinedione', '525-77-9', '1H,3H-pteridine-2,4-dione', '260MF9U4WC', 'CHEBI:16489', 'NSC41801', 'MFCD00066250', 'NSC-41801', 'NSC-225113', '2,3H)-Pteridinedione', '2,8H)-Pteridinedione', 'Lumazine (VAN)', 'NSC 41801', 'NSC 225113', 'Pteridine-2,4-diol monohydrate', 'EINECS 207-652-7', 'pteridinedione', 'UNII-260MF9U4WC', 'LUZ', 'pteridin-2,4-dione', 'Lumazine, 97%', 'LUMAZINE [MI]', 'Oprea1_489423', 'SCHEMBL321932', '4-hydroxy-3H-pteridin-2-one', 'PYRAZINO[2,3-d]PYRIMIDINE-2,4(1H,3H)-DIONE', '2,4-(1H,3H)-Pteridinedione', 'CHEMBL1234104', 'DTXSID0060068', 'UYEUUXMDVNYCAM-UHFFFAOYSA-', 'Pteridinedione, 2,4(1h,3h)-', 'BBL037035', 'NSC225113', 'STL373614', 'STL556695', 'AKOS000121322', 'AKOS002337448', 'AKOS024015255', 'HY-W037619', '1,2,3,4-tetrahydropteridine-2,4-dione', '2,3,4,8-tetrahydropteridine-2,4-dione', 'BP-11303', 'DA-17466', 'DS-13683', 'SY009609', 'CS-0094050', 'L0086', 'NS00031820', 'EN300-21263', 'C03212', 'L-8500', 'L-8520', 'A871885', 'AB-323/25048461', 'Pyrazino [2,3-d]Pyrimidine- 2,4(1H,3H)-Dione', 'Lumazine; 2,4-dihydroxypteridine; 2,4-pteridinediol', 'Q17189420', 'Z104494912', 'InChI=1/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)', 'FT-0628047', 'Lumazine', 'Pteridine-2,4(1H,3H)-dione', '487-21-8']	164.033425	0.3777599999999999	negative	mcebio	pluskal_mce_1D3_I19_id
NZNMSOFKMUBTKW-UHFFFAOYSA-N	NZNMSOFKMUBTKW	O=C(O)C1CCCCC1	O=C(O)C1CCCCC1	CYCLOHEXANECARBOXYLIC ACID	['CYCLOHEXANECARBOXYLIC ACID', '98-89-5', 'Hexahydrobenzoic acid', 'Carboxycyclohexane', 'Cyclohexanoic acid', 'Cyclohexylcarboxylic acid', 'Benzoic acid, hexahydro-', 'Cyclohexylmethanoic acid', 'Cyclohexylformic acid', 'Cyclohexancarbonsaeure', 'Cyclohexanecarboxylicacid', 'FEMA No. 3531', 'Cyclohexane-1-carboxylate', 'Cyclohexane-carboxylic acid', '26764-36-3', 'Cyclohexadienecarboxylicacid', 'H9VKD9VL18', 'NSC-452', 'MFCD00001461', 'Cyclohexanecarboxylic acid, lead salt', '50825-29-1', 'CYCLOHEXANE CARBOXYLIC ACID', 'NSC 452', 'cyclohexyl carboxylic acid', 'EINECS 202-711-3', 'UNII-H9VKD9VL18', 'EPA Pesticide Chemical Code 112603', 'BRN 0970529', 'naphthenoic acid', 'AI3-01854', 'EINECS 256-790-4', 'hexahydro-benzoic acid', 'cyclohexane caboxylic acid', 'Cyclohexanecarboxylic acid, lead salt (1:?)', 'cyclo-hexanecarboxylic acid', 'cycloh exanecarboxylic acid', 'cyclohexancarbons&#xe4;ure', 'bmse000546', 'bmse000603', '4-Cyclohexylcarboxylic acid', 'EC 202-711-3', '1-cyclohexanecarboxylic acid', '4-cyclohexanecarboxylic acid', 'SCHEMBL6501', '1-cyclohexyl-carboxylic acid', 'SAMPL4, O6', 'cyclohexane-1-carboxylic acid', 'cyclohexane-4-carboxylic acid', '4-09-00-00016 (Beilstein Handbook Reference)', 'NSC452', 'DTXSID8059180', 'CHEBI:36096', 'Cyclohexanecarboxylic acid, 98%', 'FEMA 3531', 'NZNMSOFKMUBTKW-UHFFFAOYSA-', '7549-42-0 (calcium salt)', 'BDBM197305', 'CS-D1501', 'HY-Y1373', 'STR02844', 's6279', 'STL168520', 'AKOS000119768', 'L-N-METHYLEPHEDRINEHYDROCHLORIDE', 'CYCLOHEXANECARBOXYLIC ACID [MI]', 'SB40629', 'CYCLOHEXANECARBOXYLIC ACID [FHFI]', 'Cyclohexanecarboxylic acid, >=98%, FG', 'CYCLOHEXANECARBOXYLIC ACID [USP-RS]', 'DB-016117', 'AM20070525', 'NS00001343', 'Cyclohexanecarboxylic acid, analytical standard', 'EN300-19834', 'C09822', 'P17799', 'A845921', 'Cyclohexanecarboxylic acid, purum, >=97.0% (GC)', 'J-520156', 'Q5198713', 'F2191-0111', 'Z104475698', '3,4-dichloro-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]benzamide', 'Cyclohexanecarboxylic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)', 'ANGC-98-89-5', 'FT-0624186', 'CYCLOHEXANECARBOXYLIC ACID', 'Cyclohexanecarboxylic acid', '98-89-5']	128.08373	1.6513	missing	mcebio	pluskal_mce_1D3_I19_id
OUYCCCASQSFEME-UHFFFAOYSA-N	OUYCCCASQSFEME	NC(Cc1ccc(O)cc1)C(=O)O	NC(Cc1ccc(O)cc1)C(=O)O	DL-Tyrosine	['DL-Tyrosine', '556-03-6', 'H-DL-Tyr-OH', '2-amino-3-(4-hydroxyphenyl)propanoic acid', 'Tyrosine, DL-', 'tyrosin', '(.+-.)-Tyrosine', 'MFCD00063074', 'L-Tyrosine (phenol-4-13C)', 'NSC 205006', 'A9BAT9B32M', 'DL-TYROSINE-BETA-13C', 'DL-4-Hydroxyphenylalanine-15N', 'L-Tryosine', 'CHEBI:18186', 'NSC-205006', 'L-Tyrosine-2,3,5,6-D4', 'tirosina', 'Benzenepropanoic acid, (S)-', '25619-78-7', '55520-40-6', '(+-)-Tyrosine', '3-(4-Hydroxyphenyl)-DL-alanine', 'L-4-HYDROXYPHENYL-D4-ALANINE-2,3,3-D3', 'UNII-A9BAT9B32M', '2-amino-3-(4-hydroxyphenyl)-propanoic acid', '3-(p-Hydroxyphenyl)alanine', 'dl-p-tyrosine', 'DL-Tyrozine', 'Tyrosine #', '(2s)-tyrosine', '(DL)-Tyrosine', 'EINECS 209-113-1', 'DL-Tyrosine 25GR', 'DL-Tyrosine, 99%', 'AI3-18479', '(.+/-.)-Tyrosine', '.alpha.-Amino-.beta.-(4-hydroxyphenyl)propionic acid', 'TYROSINE, (L)', '2-Amino-3-(p-hydroxyphenyl)propionic acid', 'SCHEMBL1580', 'NCIOpen2_001002', '(+/-)-TYROSINE', 'CHEMBL108615', 'DTXSID50859040', 'NSC9973', 'Pharmakon1600-01300046', 'BCP28669', 'HY-Y0123', 'NSC-9973', 'NSC82624', 'AC2634', 'BBL007890', 'NSC205006', 'NSC760112', 'STK387122', 'AKOS000119676', 'AKOS016050613', 'AB00245', 'AB02505', 'AM82305', 'CCG-202972', 'NSC-760112', 'UPCMLD0ENAT5883816:001', 'AC-24050', 'AS-11716', 'SY013607', 'SY014304', '2-amino-3-(4-hydroxyphenyl)propionic acid', 'DB-052763', 'DL-Tyrosine, puriss., >=99.0% (NT)', '2-amino-3-(4-hydroxyphenyl)-propionic acid', 'CS-0008411', 'EU-0066703', 'NS00080506', 'T0549', '2-amino-3-(4-hydroxy-phenyl)-propionic acid', 'EN300-17972', 'C01536', 'T-9020', 'A830719', 'SR-01000597209', '(+/-)-2-Amino-3-(4-hydroxyphenyl)propionic acid', 'SR-01000597209-1', 'Q27102882', 'Q27115119', 'Z57127380', 'F0345-2313', '5C49731F-8609-4ECA-909D-8E4C8515147E', '(R)-2-Amino-3-(4-hydroxyphenyl)propionic acid, 3-(4-Hydroxyphenyl)-D-alanine', 'L-TYROSINE-BETA-13C', 'L-TYROSINE (3,3-D2)', 'L-4-Hydroxyphenyl-3,5-d2-alanine', '81201-90-3', 'laevo-tyrosine', 'MFCD00063073', '55443-60-2', 'Intermediates of Sacubitril(AHU-377)', '4-Hydroxy-alpha-aminobenzenepropanoic acid', 'FT-0602783', 'FT-0625526', 'FT-0628034', 'FT-0693464', '1-[4-(acetylamino)phenyl]-N-(4-fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', 'DL-Tyrosine', 'DL-Tyrosine', '556-03-6']	181.073893	-0.17052	missing	mcebio	pluskal_mce_1D3_I19_id
ACMLKANOGIVEPB-UHFFFAOYSA-N	ACMLKANOGIVEPB	O=C(O)c1cc2ccccc2oc1=O	O=C(O)c1cc2ccccc2oc1=O	Coumarin-3-carboxylic acid	['Coumarin-3-carboxylic acid', '531-81-7', '2-Oxo-2H-chromene-3-carboxylic acid', '3-Carboxycoumarin', '2-Oxochromene-3-carboxylic acid', 'G 1 (rodenticide)', '2-Oxobenzopyran-3-carboxylic acid', '2-Oxo-2H-1-benzopyran-3-carboxylic acid', '2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 2-OXO-', 'MFCD00006852', 'CHEMBL83294', 'V85UOV8788', 'NSC53239', 'NSC-14797', 'NSC-53239', 'G 1 (The rodenticide)', 'WLN: T66 BOVJ DVQ', 'Malonic acid, .delta.-lactone', 'G 1 (The rodenticide) (VAN)', 'G 1 (VAN)', 'EINECS 208-518-0', 'NSC 14797', 'NSC 53239', 'BRN 0154276', 'Malonic acid, salicylidene-, delta-lactone', 'UNII-V85UOV8788', 'AI3-36066', 'COUMARIN-3-CARBOXYLICACID', '3-carboxy-coumarin', '3-carboxy coumarine', '3-CARBOXYLCOUMARIN', 'Oprea1_710975', 'SCHEMBL93571', 'CBDivE_014214', 'MLS000100456', 'IFLab1_000764', 'DTXSID70201183', 'CHEBI:192605', 'Coumarin-3-carboxylic acid, 99%', 'HMS1414C16', 'HMS2250I22', 'NSC14797', 'NSC44926', 'STR04665', '2-Oxo-2H-chromene-3-carboxylicacid', 'BBL005487', 'BDBM50131066', 'CCG-42658', 'NSC-44926', 's9361', 'STK298836', 'AKOS000104806', 'HY-W027968', '2-Oxo-2H-chromene-3-carboxylic acid #', 'COUMARIN-3-CARBOXYLIC ACID [MI]', 'BP-11788', 'NCI60_001013', 'NCI60_004309', 'SMR000015715', '1ST164479', 'DB-052267', 'C3129', 'CS-0071992', 'NS00032672', 'Benzopyran-3-carboxylic acid, 2H-1-, 2-oxo', 'EN300-16938', 'Malonic acid, salicylidene-, .delta.-lactone', '2H-1-BENZOPYRAN-2-ONE-3-CARBOXYLIC ACID', 'AE-641/00583032', 'SR-01000389273', '1,2-BENZOPYRAN-3-CARBOXYLIC ACID, 2-KETO-', 'SR-01000389273-1', 'SR-01000389273-3', 'Q27291656', 'Z56824632', 'F0266-1412', 'BB 0217624', 'FT-0624080', 'Coumarin-3-carboxylic acid', 'Coumarin-3-carboxylic Acid', '531-81-7']	190.026609	1.90796	missing	mcebio	pluskal_mce_1D3_I19_id
QQHJDPROMQRDLA-UHFFFAOYSA-N	QQHJDPROMQRDLA	O=C(O)CCCCCCCCCCCCCCC(=O)O	O=C(O)CCCCCCCCCCCCCCC(=O)O	HEXADECANEDIOIC ACID	"['HEXADECANEDIOIC ACID', '505-54-4', 'Thapsic acid', '1,16-Hexadecanedioic acid', '1,14-Tetradecanedicarboxylic acid', 'Dicarboxylic acid C16', 'Hexadecane-1,16-dioic acid', 'Thaspic acid', 'SVZ90045Y2', ""n-Tetradecane-.omega.,.omega.'-dicarboxylic acid"", 'NSC15164', 'MFCD00002746', 'NSC-15164', '1,16-hexadecanedioate', 'HEXADECANEDIOICACID', 'Thapsate', 'Hexadecandioic acid', '1,14-tetradecane dicarboxylic acid', 'EINECS 208-013-5', 'NSC 15164', ""n-Tetradecane-omega,omega'-dicarboxylic acid"", 'a,w-Tetradecanedicarboxylate', 'Hexadecanedioic acid, 96%', 'SCHEMBL36069', '1,14-Tetradecanedicarboxylate', 'UNII-SVZ90045Y2', 'MEGxp0_000578', 'a,w-Tetradecanedicarboxylic acid', 'CHEMBL4519590', 'DTXSID2060129', 'CHEBI:73722', ""n-Tetradecane-w,w'-dicarboxylate"", 'BCP25937', 'LMFA01170022', ""n-Tetradecane-w,w'-dicarboxylic acid"", 's6147', 'AKOS015839798', 'CS-W018947', 'HY-W018161', 'AC-32524', 'AS-11659', 'SY047592', 'Thapsic acid;Hexadecanedioate;Palmitic acid', 'DB-051793', 'AM20100234', 'H0293', 'NS00015590', 'Hexadecanedioic acid, purum, >=98.0% (GC)', 'C19615', 'A828170', 'Q27144068', 'RF8', '1,16-HEXADECANEDIOIC-D28 ACID', 'FT-0601008', 'HEXADECANEDIOIC ACID', 'Hexadecanedioic acid', '505-54-4']"	286.214409	4.617000000000004	negative	mcebio	pluskal_mce_1D3_I19_id
BLFLLBZGZJTVJG-UHFFFAOYSA-N	BLFLLBZGZJTVJG	CCOC(=O)c1ccc(N)cc1	CCOC(=O)c1ccc(N)cc1	benzocaine	['benzocaine', 'Ethyl 4-aminobenzoate', '94-09-7', 'Ethyl aminobenzoate', 'Ethyl p-aminobenzoate', 'Parathesin', 'Norcaine', 'Americaine', 'Anaesthesin', 'Anesthesin', 'Parathesine', '4-Aminobenzoic acid ethyl ester', 'Amben ethyl ester', 'p-Carbethoxyaniline', 'Anaesthin', 'Anesthesine', 'Dermoplast', 'Ethoform', 'Hurricaine', 'Identhesin', 'Topcaine', 'Norcain', 'Baby Anbesol', 'Anaesthan-syngala', 'Ora-jel', 'Anestezin', 'Anesthone', 'Benzocainum', 'Keloform', 'Orthesin', 'Solu H', '4-Carbethoxyaniline', 'p-Ethoxycarboxylic aniline', '9011-18-1', 'p-(Ethoxycarbonyl)aniline', 'Ethyl p-aminophenylcarboxylate', 'Benzocaina', 'Benzoic acid, 4-amino-, ethyl ester', 'Dextran sulfate sodium', 'Ethyl PABA', '4-(Ethoxycarbonyl)aniline', 'Anaesthesinum', 'Ethoforme', 'Norcainum', 'Ethylis aminobenzoas', 'Aethoform', 'Otocain', 'Outgro', 'p-Aminobenzoic acid ethyl ester', 'Benzoic acid, p-amino-, ethyl ester', 'Aethylium paraminobenzoicum', 'Subcutin', 'ETHYL4-AMINOBENZOATE', '4-Aminobenzoic acid, ethyl ester', 'Caswell No. 430A', 'Benzocainum [INN-Latin]', 'Benzocaina [INN-Spanish]', 'Ethylester kyseliny p-aminobenzoove', 'Flavamed', 'HSDB 7225', 'p-Aminobenzoic acid, ethyl ester', '4-amino-benzoic acid ethyl ester', 'CHEBI:116735', 'UNII-U3RSY48JW5', 'NSC-4688', 'EINECS 202-303-5', 'ETHYL-P-AMINOBENZOATE', 'U3RSY48JW5', 'NSC 41531', 'NSC-41531', 'EPA Pesticide Chemical Code 097001', 'BRN 0638434', 'AR01', 'DTXSID8021804', 'AI3-02081', 'AR-01', 'MFCD00007892', 'Dextran, hydrogen sulfate, sodium salt', 'Benzocaine [USP:INN:BAN]', 'DTXCID301804', '4-aminobenzoic acid-ethyl ester', 'Bensokain', '4-14-00-01129 (Beilstein Handbook Reference)', 'NSC41531', 'CAS-94-09-7', 'NCGC00016352-01', 'Anestezin [Russian]', 'Chloraseptic', 'Benzocainum (INN-Latin)', 'Benzocaina (INN-Spanish)', 'WLN: ZR DVO2', 'BENZOCAINE (MART.)', 'BENZOCAINE [MART.]', 'BENZOCAINE (USP-RS)', 'BENZOCAINE [USP-RS]', 'Benzocaine (USP:INN:BAN)', 'Ethyl aminobenzoate (VAN)', 'BENZOCAINE (EP MONOGRAPH)', 'BENZOCAINE [EP MONOGRAPH]', 'BENZOCAINE (USP MONOGRAPH)', 'BENZOCAINE [USP MONOGRAPH]', 'Finafta', 'Parathesin (TN)', 'SMR000059025', 'Ethylester kyseliny p-aminobenzoove [Czech]', 'Benzocaine (USP/INN)', 'SR-05000001573', 'p-Aminobenzoic ethyl ester', 'Desensitizer', 'Anesgerm', 'Anestenka', 'Athoforme', 'Benzoak', 'Benzocain', 'Benzodent', 'Chiggerex', 'Goodwinol', 'Preboost', 'Stallion', 'TopexRaspberry', 'TopexStrawberry', 'Topicale', 'Vagisil', 'Defend', 'Ioline', 'Iolite', 'Rexall', 'TopexCherry', 'CaineTips', 'Opahl', 'TopexMint', 'UltraCare', 'NeuroMed', 'Baby Anestenka', 'Benzocaine Gel', 'benzocaine wipes', 'Chigger Relief', 'Climax Control', 'Lollicaine Mint', 'StingX', 'Benzo-JelCherry', 'Brace Relief', 'Dental Relief', 'FinaftaMultiOral', 'Intimate Wipe', 'Pleasure Balm', 'Prolong Plus', 'Roman Swipes', 'TopexBubble Gum', 'Topicale Xtra', 'Benzo-jel', 'GingiCaine Gel', 'NeuroMedFA', 'Allegenal-M', 'Alpha-Caine', 'Benzo-JelMint', 'Chigg Away', 'Delay Creme', 'Instant Erection', 'Nene Dente', 'Precaine B', 'Zilactin-B', 'TopexPina Colada', 'Benzo Jel', 'Boil Ease', 'Diet Ayds', 'Orabase-B', 'Prime-Gel', 'Sting and Bite', 'Anal Blu', 'FranklyNumb 1', 'Lollicaine Cherry', 'SalivaCAINE', 'Assist II', 'Benz O Sthetic', 'GingiCaine Fusion', 'Men Delay Wipe', 'NBE Anbesol', 'Blistex Kank-Eze', 'Hims Delay Wipes', 'Benzocaine 6%', 'Cream Desensitizer', 'Topical Anesthetic', 'Benzo-JelRaspberry', 'Kank-AMouth Pain', 'Anadent Kanka Gel', 'anal GLIDE', 'Kank-A', 'Mouth Sore Relief', 'Xpect Sting Wipes', 'Benzocaine 10%', 'Benzocaine 20%', 'BENZOCAINECherry', 'BENZOCAINEMint', 'Blistex Baby Kanka', 'Magic STAMINA', 'Oral Pain Reliever', 'OLP Baby Teething', 'EJECTDELAYGel', 'MyDerm Bite Relief', 'Prestwick_991', '4-carboethoxyaniline', 'aethylis aminobenzoas', 'Benzocaine 3.5%', 'Benzocaine 7.5%', 'Comfortox Benzocaine', 'Cvs Oral Anesthetic', 'ethyl 4aminobenzoate', 'ShungaSensation Balm', 'Anesgerm LA MUELA', 'Benzo-JelBubble Gum', 'ethyl 4-aminobenzate', 'ethyl 4-aminobezoate', 'McKesson Orasol Gel', 'Outgro (Salt/Mix)', 'Mark 3', 'Precaine B Bubblegum', 'PROLONG', 'REALTREE', 'BENZOCAINERaspberry', 'Anbesol (Salt/Mix)', 'Benzo-JelPina Colada', 'KY Duration for Him', 'KY Duration for Men', 'Vagisil (Salt/Mix)', 'Benzocaine 10.0%', 'Benzocaine 5.00%', 'Benzocaine-5.00%', 'endless LoveFOR MEN', 'ethyl-4-aminobenzoate', 'Family wellnessRegular', 'Iodent Oral Analgesic', 'Leader Oral Analgesic', 'Lollicaine Bubble Gum', 'Mouth Sore Medication', 'Ms Topical Anesthetic', 'OrajelMaximum Strength', 'p-ethoxycarbonylaniline', 'RexallMaximum Strength', 'Sheffield Pain Relief', 'Topical AnestheticMint', 'Walgreens Pain Relief', 'BENZOCAINEStrawberry', 'Endless Love For Men', 'Oral Pain Relief Gel', '4-ethoxycarbonylaniline', 'Anestesico Topical Gel', 'Bite and Sting Relief', 'Desensitizing Lubricant', 'Dextransulfatesodiumsalt', 'ethyl p-amino-benzoate', 'ethyl-p-amino-benzoate', 'EZ ACCESS', 'Gps Topical Anesthetic', 'Lollicaine Pina Colada', 'Nrg Topical Anesthetic', 'Promescent Delay Wipes', 'STAY HARD', 'ANAL-ESE', 'AnbesolMaximum Strength', 'Benzo-JelSTRAWBERRY', 'Ethyl aminobenzoic acid', 'Red Cross Canker Sore', 'STA-HARD', 'Sting Relief Prep Pad', 'TopcareMaximum Strength', 'BENZOCAINEBubble Gum', 'Bite reliefScherer Labs', 'Chiggerex 2X Medicated', 'Cough-X (Salt/Mix)', 'GingiCaine gel, Cherry', 'MAKESENSEPain Relief', 'Spectrum_000074', 'Climax ControlBenzocaine', 'Ethyl 4-amino-benzoate', 'Topical AnestheticBanana', 'Topical AnestheticCherry', 'Pleasure BalmKama Sutra', 'BENZOCAINE [MI]', 'BENZOCAINEPina Colada', 'Equate Oral Pain Relief', 'Optimum Rock Hard Cream', 'Primo Topical Anesthetic', 'Trojan Extended Pleasure', 'WalgreensMaximum Strength', 'Warrior Chiggerex Relief', 'Chigger ReliefEvora Labs', 'ethyl 4-(amino)benzoate', 'Ombre Men overtime wipes', 'Oral GelMaximum Strength', 'UltraCare Anesthetic Gel', 'BENZOCAINE [INN]', 'Atopalm Oral Pain Relief', 'Ethyl p-aminobenzoic acid', 'Gelato Topical Anesthetic', 'Gingicaine Gel Strawberry', 'Ismile Topical Anesthetic', 'Jianze Sting Relief Pads', 'Prestwick0_000712', 'Prestwick1_000712', 'Prestwick2_000712', 'Prestwick3_000712', 'Spectrum2_000117', 'Spectrum3_000314', 'Spectrum4_000249', 'Spectrum5_000860', 'BENZOCAINE [HSDB]', 'ethyl 4-aminobenzoic acid', 'TokisanSore Throat Relief', 'TopCare Oral Pain Relief', 'Bite and Sting ReliefGNP', '20/20Topical Anesthetic', 'GingiCaine Liquid, Cherry', 'Good Neighbor Pain Relief', 'Gumnumb Topical Anesthetic', 'Precaine B Chocolate Mint', 'Terrasil Boil Pain Relief', 'Topical AnestheticRaspberry', 'Ultimate Erection Enhancer', 'BENZOCAINE [VANDF]', 'Massage Men Gel Max Size', 'Massage Men Gel Max Time', 'TANAC Oral Pain Reliever', 'Burkhart Topical Anesthetic', 'Dentek Instant Pain Relief', 'Epitope ID:114084', 'ETHYL PABA [INCI]', 'Gingicaine Gel Variety Pak', 'Goodsense Oral Pain Relief', 'Orajel Instant Pain Relief', 'Purelife Topical Anesthetic', 'Massage Men Gel Max Delay', 'Massage Men Gel Max Power', 'Topical AnestheticStrawberry', 'Bactimicina for Sore Throat', 'DZEUS Climax control wipes', 'Eclipse Topical AnalgesicFA', 'HurriCaineTopical Anesthetic', 'GingiCaine Gel, Mint Julep', 'Oral B Instant Pain Relief', 'Oralabs Cold Sore Treatment', 'Red Cross Oral Pain Relief', 'Topical AnestheticBubble Gum', 'BENZOCAINE [WHO-DD]', 'BENZOCAINE [WHO-IP]', 'BLT 1', 'SAMPL3, G4', 'Bencocaine Topical Anesthetic', 'Benzocaine Topical Anesthetic', 'Budpak Oral Maximum Strength', 'CVS PharmacyMaximum Strength', 'Ethyl aminobenzoate (JP17)', 'GingiCaine Gel Banana flavor', 'GingiCaine Gel, Pina Colada', 'JO Prolonger with Benzocaine', 'Mouth Sore Relief Applicator', 'Oprea1_750694', 'Oprea1_827402', 'Precaine B Chocolate Vanilla', 'Quala Topical Anesthetic Gel', 'SCHEMBL25100', 'Alpha-CaineTopical Anesthetic', 'BSPBio_000923', 'BSPBio_001908', 'KBioGR_000658', 'KBioSS_000474', 'Rite AidProfessional Strength', 'Topical AnestheticPina Colada', 'VistaCaine Topical Anesthetic', '4-(Ethoxycarbonyl)phenylamine', 'AE-562/40377256', 'Certus Sting Relief Prep Pad', 'Gelato Anestesico Topical Gel', 'Health-tec Topical Anesthetic', 'MAKESENSEJunior Pain Relief', 'MLS001331704', 'MLS002153970', 'Sorbet Anestesico Topical Gel', 'DivK1c_000932', 'Ethyl 4-aminobenzoate, 98%', 'Family DollarOral Pain Relief', 'Gingicaine Gel, Cherry flavor', 'LubeLife Climax Control Delay', 'Male DesensitizerPleasure Balm', 'SPECTRUM1500139', '(p-(Ethoxycarbonyl)phenylamine', 'Advance Topical Anesthetic Gel', 'Chloraseptic Warming Green Tea', 'Cvs Fast Acting Baby Teething', 'Dental City Topical Anesthetic', 'Ethyl p-aminobenzenecarboxylate', 'Ipana 20% Benzocaine Topical', 'SPBio_000134', 'SPBio_002844', 'Comfortcaine Topical Anesthetic', 'MINT RX ENDURANCE WIPES', 'ShungaMale Genital Desensitizer', 'BPBio1_001017', 'Candee Caine Topical Anesthetic', 'CHEMBL278172', 'GingiCaine Gel, Chocolate Mint', 'INTIMALE Benzocaine Delay Gel', 'LIGHTS Sting Relief Prep Pad', 'Benzocaine, 1mg/ml in Methanol', 'KOLORZ TOPICAL ANESTHETIC', 'MAGIC STAMINA Climax Control', 'Chloraseptic Warming Honey Lemon', 'Gingicaine Gel Strawberry Flavor', 'HurriCaineTopical Anesthetic Gel', 'Midway Select Topical Anesthetic', 'Scotts Select Topical Anesthetic', 'Zip Topical Anesthetic Gel Mint', 'Boy ButterDesensitizing Lubricant', 'Dextran sulfate sodium (DST-H)', 'GingiCaine Liquid, Cherry flavor', 'HMS502O14', 'KBio1_000932', 'KBio2_000474', 'KBio2_003042', 'KBio2_005610', 'KBio3_001408', 'MandelayMale Genital Desensitizer', 'My Fair BabyInstant Pain Relief', 'p-amino benzoic acid ethyl ester', 'Sally Hansen Ouch-ReliefWax Kit', '4-amino benzoic acid ethyl ester', 'Baby Teething Oral Pain Reliever', 'C05AD03', 'Cvs Maximum Strength Boil Relief', 'D04AB04', 'ETHYL AMINOBENZOATE [JAN]', 'Leader Oral Pain ReliefAnesthetic', 'N01BA05', 'NSC4688', 'Orajel Instant Pain ReliefRegular', 'R02AD01', 'Assist IIAnorectal (Hemorrhoidal)', 'Astra-dent Topical Anesthetic Gel', 'Dextran sulfate sodium (KMDS-H)', 'Monistat Care Instant Itch Relief', 'NINDS_000932', 'BDBM197282', 'Dextran sulfate sodium (DS-M-1)', 'HMS1570O05', 'HMS1920G09', 'HMS2091M11', 'HMS2097O05', 'HMS2233H21', 'HMS3371D08', 'HMS3652H13', 'HMS3714O05', 'HMS3885B11', 'Pharmakon1600-01500139', 'WalgreensSevere Oral Pain Reliever', 'BENZOCAINUM [WHO-IP LATIN]', 'HurriCaineTopical Anesthetic Liquid', 'Patterson Dental Topical Anesthetic', 'Walgreens Pain Relieving for Boils', 'Adventure Medical Kits Dental Medic', 'Anesgerm LA MUELAFast Pain Relief', 'Bite and Sting ReliefSignature Care', 'component of Tympagesic (Salt/Mix)', 'CS-B0934', 'Dermawound Wound Care Venous Stasis', 'GingiCaine Gel, Mint Julep Flabvor', 'GingiCaine Gel, Pina Colada Flavor', 'HY-Y0258', 'STR01509', 'Tiger Supply Inc Topical Anesthetic', 'UltraCareOral Anesthetic Bubble Gum', 'UltraCareOral Anesthetic Walterberry', 'Goyescas 7 SyrupsSore Throat Relief', 'Orajel for ToothacheMaximum Strength', 'POWERECT Benzocaine Male Delay Gel', 'Rite Aid Tooth and Gum Pain Relief', 'Top Quality Mfg. Topical Anesthetic', 'Tox21_110391', 'Tox21_301149', 'CCG-38918', 'GingiCaine Gel, Cotton Candy Flavor', 'NSC755909', 'OneTouch RevolutionTopical Anesthetic', 's4210', 'Sensicaine TM ExtraTopical Anesthetic', 'Signature Care Bite and Sting Relief', 'UltraCareOral Anesthetic Orange Cream', 'Zip Topical Anesthetic Gel Strawberry', 'AKOS000119763', 'Benzocaine 1.0 mg/ml in Acetonitrile', 'GingiCaine Gel, Chocolate Mint Flavor', 'Mouth Sore ReliefProfessional Strength', 'Sally Hansen Ouch-ReliefWax Strip Kit', 'Tox21_110391_1', 'AC-8127', 'Bite and Sting ReliefWell at Walgreens', 'DB01086', 'Goyescas Broncovac 5Sore Throat Relief', 'NSC-755909', 'Sally Hansen Ouch-relief Numbing Wipes', 'Budpak Baby Teething Oral Pain Reliever', 'IDI1_000932', 'Sally Hansen Ouch-relief Wax Strip Kit', 'SmartPractice topical anesthetic gelMint', 'Benzocaine, purum, >=99.0% (HPLC)', 'Benzocaine, tested according to Ph.Eur.', 'Bite and Sting Medicated Relief PadsCVS', 'Boy ButterExtreme Desensitizing Lubricant', 'NCGC00016352-02', 'NCGC00016352-03', 'NCGC00016352-04', 'NCGC00016352-07', 'NCGC00094598-01', 'NCGC00094598-02', 'NCGC00255047-01', 'TopCare Oral Pain ReliefMaximum Strength', 'BODY ACTION PRODUCTS Anal Glide Extra', 'Ethyl 4-aminobenzoate, 98.0-101.0%', 'Herbasoul Male Genital Desensitizer Cream', 'My Fair Baby oral gelInstant Pain Relief', 'SmartPractice topical anesthetic gelCherry', 'DenTek Instant Pain ReliefMaximum Strength', 'KOLORZ TOPICAL ANESTHETICPINA COLADA', 'KOLORZ TOPICAL ANESTHETICTRIPLE MINT', 'SBI-0051293.P003', '7 Select Oral Pain Maximum Strength Relief', 'BODY ACTION PRODUCTS Butt Eze Benzocaine', 'BODY ACTION PRODUCTS Climax Control Gel', 'BODY ACTION PRODUCTS Prolong Lubricating', 'component of Solarcaine aerosol (Salt/Mix)', 'KOLORZ TOPICAL ANESTHETICCHERRY BURST', 'KOLORZ TOPICAL ANESTHETICCOTTON CANDY', 'Little Colds Sore Throat Relief Melt Aways', 'Rite Aid Tooth and Gum Pain ReliefCushions', 'SKINS DELAY Climax Control Benzocaine Gel', 'Winco Foods Maximum Strength Oral Analgesic', 'A0271', 'AB00051923', 'BB 0258778', 'FT-0624536', 'FT-0625762', 'FT-0662548', 'KOLORZ TOPICAL ANESTHETICBLUE RASBERRY', 'NS00001814', 'Rite Aid Liquid Anesthetic Oral Pain Relief', 'SmartPractice topical anesthetic gelRaspberry', 'SW197074-3', 'BODY ACTION PRODUCTS Endless Love for Men', 'Boy ButterExtreme H2O Desensitizing Lubricant', 'Carmex Cold Sore Treatment External Analgesic', 'EN300-16170', 'Safco Sensicaine Ultra Topical Anesthetic Gel', 'SmartPractice topical anesthetic gelBubble Gum', 'SmartPractice topical anesthetic gelStrawberry', 'C07527', 'D00552', 'SmartPractice topical anesthetic gelPina Colada', 'AB00051923_09', 'AB00051923_10', 'component of Anbesol maximum strength (Salt/Mix)', 'HIGHER CONTROL Male Climax Control Lubricating', 'Sally Hansen Ouch-Relief Stripless Hard Wax Kit', 'A860898', 'A930377', 'AMINOBENZOIC ACID IMPURITY B [EP IMPURITY]', 'BODY ACTION PRODUCTS Higher Control Male Climax', 'Q422745', 'Ethyl 4-aminobenzoate, SAJ first grade, >=99.0%', 'Q-200688', 'Quality Choice Maximum Strength Oral Pain Relieving', 'SR-05000001573-1', 'SR-05000001573-3', 'BRD-K75466013-001-05-2', 'BRD-K75466013-001-08-6', 'Ethyl 4-aminobenzoate, Vetec(TM) reagent grade, 98%', 'Z54178706', 'F2190-0448', 'Sally Hansen Microwavable Eybrow, Face and Lip Wax Kit', 'Benzocaine, European Pharmacopoeia (EP) Reference Standard', 'Orajel Severe ToothacheMaximum Strength Fast-Acting Formula', 'Benzocaine, United States Pharmacopeia (USP) Reference Standard', 'Benzocaine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Dextran sulfate sodium salt', 'ethylaminobenzoate-4', 'h-4-abz-oet', 'Benzocaine USP', 'STK043620', 'A14560', 'benzocaine', 'Benzocaine', '94-09-7']	165.078979	1.01018	positive	mcebio	pluskal_mce_1D3_I20_id
GLDOVTGHNKAZLK-UHFFFAOYSA-N	GLDOVTGHNKAZLK	CCCCCCCCCCCCCCCCCCO	CCCCCCCCCCCCCCCCCCO	Stearyl alcohol	['Stearyl alcohol', 'Octadecan-1-ol', '1-OCTADECANOL', 'Octadecanol', '112-92-5', '1-Hydroxyoctadecane', 'Octadecyl alcohol', 'n-Octadecanol', 'n-1-Octadecanol', 'Stearol', 'n-Octadecyl alcohol', 'Stearic alcohol', 'Atalco S', 'Alfol 18', 'Steraffine', 'Alcohol stearylicus', 'Polaax', 'Stenol', 'Crodacol-S', 'Siponol S', 'Siponol SC', 'Aldol 62', 'Lanol S', 'Sipol S', 'Adol 68', 'Decyl octyl alcohol', 'Cachalot S-43', 'Lorol 28', '1-0ctadecanol', 'Dytol E-46', 'Stearylalkohol', 'Usp xiii stearyl alcohol', 'Octadecylalkohol', 'C18 alcohol', 'Rita SA', 'Lanette 18', 'Hainol 18SS', 'Alcohol(C18)', 'Custom stearyl', 'CO-1895', 'Ultrapure s', 'Oristar sa', 'Lipocol s-deo', 'Lipocol S', 'Stearyl alcohol s', 'Crodacol s95', 'Stearyl alcohol pc', 'Alfol 18 alcohol', 'Aec stearyl alcohol', 'Crodacol s-95', 'Kalcohl 80', 'Nacol 18do alcohol', 'Conol 30F', 'Nikkol stearyl alcohol', 'CCRIS 3960', 'Sabonal c 18 95', 'CO-1897', 'Nacol 18-94 alcohol', 'Nacol 18-98 alcohol', 'Nacol 18-99 alcohol', 'Conol 1675', 'HSDB 1082', 'Octadecanol NF', 'NSC 5379', 'NSC-5379', 'EINECS 204-017-6', 'UNII-2KR89I4H1Y', 'BRN 1362907', '2KR89I4H1Y', 'DTXSID8026935', 'CHEBI:32154', 'OCTADECENOL-', 'AI3-01330', 'NSC5379', 'CO 1895F', 'MFCD00002823', 'STEARYL ALCOHOL 98/F', 'STEARYL ALCOHOL 98/P', 'DTXCID306935', '68911-61-5', 'EC 204-017-6', '4-01-00-01888 (Beilstein Handbook Reference)', 'N-OCTADECYL-D37 ALCOHOL', 'CACHALOT S-56 STEARYL ALCOHOL', 'NCGC00159369-02', 'NCGC00159369-04', 'Octadecanol, 1-', 'STEARYL ALCOHOL (II)', 'STEARYL ALCOHOL [II]', 'STEARYL ALCOHOL (MART.)', 'STEARYL ALCOHOL [MART.]', 'STEARYL ALCOHOL (USP-RS)', 'STEARYL ALCOHOL [USP-RS]', 'Rofamol', 'Crodacol S', 'STEARYL ALCOHOL (EP MONOGRAPH)', 'STEARYL ALCOHOL [EP MONOGRAPH]', '1-stearyl alcohol', 'CAS-112-92-5', '86369-69-9', 'Kalcohl 8098', 'C18H38O', 'Adol 62', 'Stearyl alcohol [JAN:NF]', 'stearylalcohol', 'Octanodecanol', 'Stearal', 'n-octadecylalcohol', 'Varonic BG', 'Crodacol S70', 'Crodacol S95NF', 'Stearyl alcohol NF', 'EINECS 272-778-1', 'stearyl alcohol pure', 'Aec cetearyl alcohol', 'Cachalot S-56', 'Philcohol 1800', 'Stearyl alcohol USP', 'Lanette 18 DEO', 'Crodacol 1618', 'Lorol C18', 'Alfol 1618 alcohol', 'Alcohol cetylstearylicus', 'Alfol 1618e alcohol', 'Alfol 1618cg alcohol', '1-Octadecanol, 95%', 'SSD AF (Salt/Mix)', 'Ceteareth-20 (Salt/Mix)', 'SCHEMBL23810', 'OCTADECANOL [WHO-DD]', 'STEARYL ALCOHOL [MI]', 'CHEMBL24640', 'Stearyl alcohol (JP17/NF)', 'STEARYL ALCOHOL [JAN]', 'STEARYL ALCOHOL [HSDB]', 'STEARYL ALCOHOL [INCI]', 'WLN: Q18', 'STEARYL ALCOHOL [VANDF]', 'SCHEMBL10409854', 'Stearyl alcohol; octadecan-1-ol', 'STEARYL ALCOHOL [WHO-DD]', 'CS-D1671', 'HY-Y1809', 'Tox21_111610', 'LMFA05000085', '1-Octadecanol, technical grade, 80%', 'AKOS009031494', 'Tox21_111610_1', '1-Octadecanol, ReagentPlus(R), 99%', 'NCGC00159369-03', 'SY011369', '1-Octadecanol, puriss., >=99.0% (GC)', 'FT-0761208', 'NS00001960', 'O0006', '1-Octadecanol, Selectophore(TM), >=99.5%', 'EN300-19954', '1-Octadecanol, Vetec(TM) reagent grade, 94%', 'D01924', 'A802702', 'L000755', 'Q632384', 'SR-01000944718', 'J-002873', 'SR-01000944718-1', 'Z104476204', 'Stearyl alcohol, European Pharmacopoeia (EP) Reference Standard', '2DEF44B7-B367-4188-89E4-531379568C74', 'Stearyl alcohol, United States Pharmacopeia (USP) Reference Standard', 'Stearyl Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H', 'STL453659', 'Stearyl alcohol', '1-Hydroxyoctadecane', '112-92-5']	270.292266	6.240200000000008	missing	mcebio	pluskal_mce_1D3_I20_id
HIKRJHFHGKZKRI-UHFFFAOYSA-N	HIKRJHFHGKZKRI	Cc1cc(C)c(C=O)c(C)c1	Cc1cc(C)c(C=O)c(C)c1	2,4,6-TRIMETHYLBENZALDEHYDE	['2,4,6-TRIMETHYLBENZALDEHYDE', 'Mesitaldehyde', '487-68-3', 'Mesitylaldehyde', 'Benzaldehyde, 2,4,6-trimethyl-', 'Mesitylenecarboxaldehyde', '2-Mesitylenecarboxaldehyde', '2-Formylmesitylene', '2,4,6-trimethyl-benzaldehyde', 'MFCD00003341', '4W00MG84DR', 'DTXSID5052125', '2-Formyl-1,3,5-trimethylbenzene', 'NSC-29094', 'EINECS 207-662-1', 'NSC 29094', 'BRN 1364114', 'Isodural', 'mesityl aldehyde', 'AI3-06142', 'b-Isodural', 'Aldehydomesitylene', 'b-Isoduryl aldehyde', '2,6-Trimethylbenzaldehyde', 'EC 207-662-1', 'UNII-4W00MG84DR', 'SCHEMBL79252', 'Benzaldehyde,4,6-trimethyl-', '4-07-00-00730 (Beilstein Handbook Reference)', 'CHEMBL3560744', 'DTXCID7030694', 'CHEBI:195893', 'NSC29094', 'Tox21_303703', 'AKOS000120393', 'CS-W018185', 'HY-W017469', 'NCGC00357022-01', 'AC-15540', 'AS-11832', 'CAS-487-68-3', 'SY035572', 'DB-013965', 'NS00001558', 'T1368', 'EN300-20385', 'Mesitaldehyde, Vetec(TM) reagent grade, 98%', 'A827602', 'doi:10.14272/HIKRJHFHGKZKRI-UHFFFAOYSA-N.1', 'W-106040', 'Q63408662', 'Z104477950', 'Mesitaldehyde, contains ~0.1% Hydroquinone as stabilizer, 98%', 'InChI=1/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H', '2,4,6-Trimethyl benzaldehyde', 'ACT00448', 'FT-0609897', 'FT-0652916', '2,4,6-TRIMETHYLBENZALDEHYDE', 'Mesitaldehyde', '487-68-3']	148.088815	2.20552	missing	mcebio	pluskal_mce_1D3_I20_id
KBPLFHHGFOOTCA-UHFFFAOYSA-N	KBPLFHHGFOOTCA	CCCCCCCCO	CCCCCCCCO	1-octanol	['1-octanol', 'Octan-1-ol', 'octanol', '111-87-5', 'N-octanol', 'Octyl alcohol', 'caprylic alcohol', 'Capryl alcohol', 'n-Octyl alcohol', 'Heptyl carbinol', '1-Hydroxyoctane', 'Primary octyl alcohol', 'Alcohol C-8', 'n-Octan-1-ol', 'Octilin', 'Alfol 8', 'Sipol L8', 'Lorol 20', 'Dytol M-83', 'n-Caprylic alcohol', '1-Octyl alcohol', 'n-Heptyl carbinol', 'EPAL 8', 'octyl-alcohol', 'N-octyl-alcohol', 'Octyl alcohol, normal-primary', 'Lorol C 8-98', 'FEMA No. 2800', 'n-Capryl alcohol', 'NSC 9823', '1-Oktanol', 'Alcohol C8', 'Prim-n-octyl alcohol', '68603-15-6', 'Emery 3322', 'Emery 3324', 'MFCD00002988', 'DTXSID7021940', 'CHEBI:16188', 'NSC-9823', 'NV1779205D', 'C8 alcohol', 'DTXCID101940', '78510-02-8', 'Octyl alcohol, primary', 'Caswell No. 611A', 'Octyl alcohol (natural)', 'FEMA Number 2800', 'CAS-111-87-5', 'OC9', 'CCRIS 9099', 'HSDB 700', 'Octanol (all isomers)', 'EINECS 203-917-6', 'EPA Pesticide Chemical Code 079037', 'octylalcohol', 'caprylyl alcohol', 'AI3-02169', 'UNII-NV1779205D', '1-n-octanol', '2-Capryl alcohol', 'Lorol C8', 'Octanol-(1)', 'ALFOL 8 ALCOHOL', '2-Octanol ~99%', 'bmse000970', 'bmse000980', '1-OCTANOL [FHFI]', '1-OCTANOL [HSDB]', '1-OCTANOL [MI]', 'EC 203-917-6', 'Octan-2-ol 98+ %', 'SCHEMBL8822', 'Octyl alcohol normal-primary', 'OCTYL ALCOHOL [FCC]', 'KALCOHL-0898', 'WLN: Q8', 'MLS001055318', 'CHEMBL26215', 'NACOL 8-99 ALCOHOL', '1-Octanol, analytical standard', 'GTPL4278', 'CAPRYLYL ALCOHOL [INCI]', 'N-OCTYL ALCOHOL, PRIMARY', 'BDBM22606', '1-Octanol, anhydrous, >=99%', 'NSC9823', 'HMS3039O07', '1-Octanol, for HPLC, >=99%', '1-Octanol, ACS reagent, >=99%', '1-Octanol, ReagentPlus(R), 99%', 'Tox21_201373', 'Tox21_300096', 'c0045', 'CO-898', 'LMFA05000130', '1-Octanol, >=98%, FCC, FG', '1-Octanol, natural, >=98%, FCC', 'AKOS000120100', 'DB12452', 'HY-W032013', 'NCGC00091003-01', 'NCGC00091003-02', 'NCGC00091003-03', 'NCGC00091003-04', 'NCGC00091003-05', 'NCGC00254099-01', 'NCGC00258924-01', 'BP-21329', 'LS-13539', 'SMR000673567', '1-Octanol, puriss., >=99.5% (GC)', '1-Octanol, SAJ first grade, >=75.0%', '1-Octanol, JIS special grade, >=98.0%', '1-Octanol, Vetec(TM) reagent grade, 98%', 'CS-0076037', 'FT-0608179', 'NS00010163', 'O0036', 'O0212', 'EN300-19311', 'C00756', '1-Octanol, ACS spectrophotometric grade, >=99%', 'Q161666', 'J-002650', 'F0001-0248', 'Z104473500', '958E4752-AAC3-4F72-A0BF-02D95F9E8071', 'InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H', '220713-26-8', '67700-96-3', '1-Octan-d17-ol', 'STL264193', '1-octanol', '1-Octanol', '111-87-5']	130.135765	2.3392000000000013	missing	mcebio	pluskal_mce_1D3_I20_id
XTLJJHGQACAZMS-UHFFFAOYSA-N	XTLJJHGQACAZMS	O=C(O)c1cc(=O)cc(C(=O)O)[nH]1	O=C(O)c1cc(=O)cc(C(=O)O)[nH]1	CHELIDAMIC ACID	['CHELIDAMIC ACID', '4-Hydroxypyridine-2,6-dicarboxylic acid', '138-60-3', '499-51-4', '4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid', 'Chelidamic acid hydrate', '4-oxo-1H-pyridine-2,6-dicarboxylic acid', '2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-', '4-HYDROXY-2,6-PYRIDINEDICARBOXYLIC ACID', '1A59BH8SXE', 'CHEMBL252909', '1,4-Dihydro-4-oxopyridine-2,6-dicarboxylic acid', 'NSC-3983', 'MFCD00066478', 'Helidaminic acid', '2,6-Pyridinedicarboxylic acid, 4-hydroxy-', 'NSC 3983', 'EINECS 205-335-8', 'Lopac-C-8011', 'UNII-1A59BH8SXE', 'Chelidamic acid, AldrichCPR', '1,4-dihydro-4-oxo-2,6-pyridinedicarboxylic acid', '4-Oxo-1,4-dihydro-2,6-pyridinedicarboxylic acid', 'Lopac0_000298', 'MLS000042771', 'SCHEMBL742928', '2, 1,4-dihydro-4-oxo-', 'DTXSID00160451', 'NSC3983', 'HMS2439A21', 'HMS3260L18', 'AMY13329', 'Tox21_500298', 'BBL028110', 'BDBM50229870', 'STK793046', 'STL259705', 'AKOS000279986', 'AKOS003233475', '4-hydroxypyridine-2,6-dicarboxylicacid', 'CCG-204393', 'CS-W017065', 'DS-1684', 'HY-W016349', 'LP00298', 'SDCCGSBI-0050286.P002', 'NCGC00015270-01', 'NCGC00015270-02', 'NCGC00015270-03', 'NCGC00015270-04', 'NCGC00015270-05', 'NCGC00093748-01', 'NCGC00093748-02', 'NCGC00260983-01', 'BP-12395', 'SMR000036248', 'SY246016', 'DB-012857', 'DB-082252', 'C0821', 'CS-0166907', 'EU-0100298', 'NS00041610', 'EN300-95632', 'A18191', 'C 8011', 'A827903', 'AC-907/25014159', 'SR-01000075782', '4-Oxo-1,4-dihydro-2,6-pyridinedicarboxylic acid #', 'J-400830', 'J-515530', 'Q2667856', 'SR-01000075782-1', 'Z2900188067', 'chelidamic acid (4-hydroxypyridine-2,6-dicarboxylic acid)', 'FT-0623584', 'FT-0712040', 'CHELIDAMIC ACID', 'Chelidamic acid', '138-60-3']	183.016772	0.5617699999999999	both	mcebio	pluskal_mce_1D3_I20_id
SNDPXSYFESPGGJ-BYPYZUCNSA-N	SNDPXSYFESPGGJ	CCCC(N)C(=O)O	CCC[C@H](N)C(=O)O	L-norvaline	['L-norvaline', 'norvaline', '6600-40-4', '(S)-2-Aminopentanoic acid', 'h-nva-oh', '(2S)-2-aminopentanoic acid', 'L-2-aminopentanoic acid', 'Norvaline, L-', '(S)-2-Aminovaleric acid', 'L-2-aminopentanoate', 'L-2-Aminovaleric acid', 'l-(+)-norvaline', '2S-amino-pentanoic acid', 'A70UKS48FE', 'CHEBI:18314', 'MFCD00064421', 'Valeric acid, 2-amino-', 'Pentanoic acid, 2-amino-', 'NVA', 'Norvaline (VAN)', 'UNII-A70UKS48FE', 'alpha-L-Aminopentanoic acid', 'NSC-203786', 'Pentanoic acid, 2-amino-, (S)-', 'L(+)-Norvaline', 'EINECS 229-543-3', 'NSC 203786', 'NORVALINE [MI]', 'NORVALINE [INCI]', 'NORVALINE [WHO-DD]', '2S-AMINOVALERIC ACID', 'SCHEMBL38405', '(S)-2-amino-pentanoic acid', 'CHEMBL55612', 'L-Norvaline, arginase inhibitor', '(S)-(+)-2-Aminopentanoic acid', 'DTXSID701018015', 'CS-D1371', 'HY-Y0399', 'L-.ALPHA.-AMINOVALERIC ACID', 'BDBM50357215', 'LMFA01100041', 'AKOS006240270', 'DB04185', '(2S)-2-aminopentanoic acid;L-Norvaline', 'AC-12879', 'AC-31149', 'AS-13576', 'AM20100599', 'N0686', 'NS00005728', 'NS00082367', 'EN300-66088', 'C01826', 'N-9040', 'A835303', 'Q418707', 'Z1033300662', '9555A1CC-4DD7-41F1-9133-98A0F33A16A6', 'L-norvaline', 'L-Norvaline', '6600-40-4']	117.078979	0.1983999999999999	missing	mcebio	pluskal_mce_1D3_I20_id
HDJLSECJEQSPKW-UHFFFAOYSA-N	HDJLSECJEQSPKW	COC(=O)c1ccco1	COC(=O)c1ccco1	Methyl 2-furoate	['Methyl 2-furoate', '611-13-2', 'Methyl furan-2-carboxylate', 'Methyl pyromucate', 'Methyl 2-furancarboxylate', 'METHYL FUROATE', '2-Furancarboxylic acid, methyl ester', 'METHYL-2-FUROATE', '2-(Methoxycarbonyl)furan', '2-FUROIC ACID, METHYL ESTER', 'Pyromucic acid methyl ester', 'Methyl 2-furylcarboxylate', '2-Furancarboxylic Acid Methyl Ester', 'Furoic acid, methyl ester', 'FEMA No. 2703', 'Furancarboxylic acid, methyl ester', '2-Furoic acid methyl ester', 'NSC 35551', 'MFCD00003236', 'O9A8D29YDE', 'furan-2-carboxylic acid methyl ester', 'NSC-35551', 'methyl2-furoate,', 'CCRIS 2158', 'EINECS 210-254-6', 'UNII-O9A8D29YDE', 'BRN 0111110', 'AI3-23585', '2-methyl furate', 'Methyl alpha-furoate', 'Methyl 2-furoate ,', 'METHYL2-FUROATE', 'Methyl .alpha.-furoate', 'Furoic acid methyl ester', 'Methylfuran-2-carboxylate', 'methyl uran-2-carboxylate', 'Methyl 2-furoate, 98%', 'WLN: T5OJ BVO1', 'METHYL FUROATE [FCC]', '5-18-06-00103 (Beilstein Handbook Reference)', 'METHYL FUROATE [FHFI]', 'SCHEMBL363937', 'METHYL 2-FUROATE [MI]', 'DTXSID7060598', 'FEMA 2703', 'CHEBI:167081', 'Methyl 2-furoate, >=98%, FG', 'HY-Y0949', 'NSC35551', '2-furan carboxylic acid methyl ester', 's5636', 'STK397389', 'AKOS000120062', 'CCG-266097', 'CS-W020101', 'Methyl 2-furoate, natural, 99%, FG', 'Furan-alpha-carboxylic acid methyl ester', 'AS-14803', 'Furan-.alpha.-carboxylic acid methyl ester', 'DB-003714', 'AM20100488', 'F0075', 'NS00012896', 'EN300-15493', 'D78223', 'Q-100703', 'Q22083556', 'Z19719727', 'F0001-1604', 'furan-2-carboxylic acid methyl', 'FT-0612467', 'Methyl 2-furoate', 'Methyl 2-furoate', '611-13-2']	126.031694	1.0114899999999998	missing	mcebio	pluskal_mce_1D3_I20_id
MGMNPSAERQZUIM-UHFFFAOYSA-N	MGMNPSAERQZUIM	O=C(O)c1ccccc1CO	O=C(O)c1ccccc1CO	2-(HYDROXYMETHYL)BENZOIC ACID	['2-(HYDROXYMETHYL)BENZOIC ACID', '612-20-4', 'Benzoic acid, 2-(hydroxymethyl)-', '2-Hydroxymethylbenzoic acid', 'o-Toluic acid, .alpha.-hydroxy-', 'alpha-Hydroxy-o-toluic acid', '2-hydroxymethyl benzoic acid', '2-Hydroxymethyl-benzoic acid', '.alpha.-Hydroxy-o-toluic acid', '2-carboxybenzyl alcohol', 'KJ3Z1IJ8O3', '2-(hydroxymethyl)-benzoic acid', 'MFCD02151998', 'NSC-30638', 'NSC 30638; o-(Hydroxymethyl)benzoic acid', 'UNII-KJ3Z1IJ8O3', 'Oxytoluylsaure', '2-Hydroxymethyl-Benozoic acid', 'EINECS 210-298-6', 'NSC 30638', '2-methylolbenzoic acid', 'O-CARBOXYBENZYL ALCOHOL', 'SCHEMBL374696', 'o-Toluic acid, alpha-hydroxy-', 'a-Hydroxy-O-toluic acid, 8CI', 'Benzyl alcohol 2-carboxylic acid', 'DTXSID30210099', 'AMY30363', 'BCP34335', 'NSC30638', '2-(HYDROXYMETHYL)BENZOICACID', 'AB9435', 'BBL018811', 'O-(HYDROXYMETHYL)BENZOIC ACID', 'STK039568', 'AKOS005382901', 'HY-W019358', 'o-Toluic acid, alpha-hydroxy- (8CI)', 'AS-10111', 'PD158349', 'SY117339', 'Benzoic acid, 2-(hydroxymethyl)- (9CI)', 'CS-0028786', 'NS00010676', 'EN300-68822', 'A913481', 'Q27282279', 'Z425446262', '2-(HYDROXYMETHYL)BENZOIC ACID', '2-hydroxymethyl benzoic acid', '612-20-4']	152.047344	0.7676799999999999	negative	mcebio	pluskal_mce_1D3_I20_id
GUUVPOWQJOLRAS-UHFFFAOYSA-N	GUUVPOWQJOLRAS	c1ccc(SSc2ccccc2)cc1	c1ccc(SSc2ccccc2)cc1	DIPHENYL DISULFIDE	"['DIPHENYL DISULFIDE', 'Phenyl disulfide', '882-33-7', '1,2-diphenyldisulfane', '(Phenyldisulfanyl)benzene', 'Disulfide, diphenyl', 'diphenyldisulfide', 'Diphenyl disulphide', 'Biphenyl disulfide', 'Phenyldithiobenzene', 'Disulfide diphenyl', 'USAF E-1', ""1,1'-dithiodibenzene"", 'FEMA No. 3225', 'Phenyldisulfide', 'diphenyldisulphide', 'MFCD00003065', 'MLS000069663', 'CHEMBL462861', 'DTXSID6022131', 'NSC2689', '7P54H519IJ', 'NSC-2689', 'SMR000059177', 'NSC 2689', 'EINECS 212-926-4', ""1,1'-disulfanediyldibenzene"", 'phenyidisulfide', 'phenyldisulphide', 'Dithiobisbenzene', 'UNII-7P54H519IJ', 'diphenyidisulfide', 'phenyl-disulfide', 'AI3-02911', 'phenyl disulphide', 'PhSSPh', 'bis-(phenyl)disulfide', 'phenyldisulfanyl-benzene', '(phenyldisulanyl)benzene', 'Phenyl disulfide, 8CI', 'Ph-S-S-Ph', 'Opera_ID_773', 'Phenyl disulfide, 99%', 'WLN: RSSR', '(Phenyldisulfanyl)benzene #', 'SCHEMBL5148', 'Phenyl disulfide, >=98%', 'DTXCID702131', 'DIPHENYL DISULFIDE [MI]', 'FEMA 3225', 'DIPHENYL DISULFIDE [FHFI]', 'CHEBI:174102', 'HMS2235I05', 'HY-Y1177', 'STR01628', 'Tox21_200728', 'BDBM50450778', 'NSC799311', 'Phenyl disulfide, analytical standard', 'STL182756', 'AKOS000120953', 'NSC-799311', 'NCGC00093353-02', 'NCGC00258282-01', 'CAS-882-33-7', 'DB-011816', 'CS-0017165', 'NS00022864', 'P0167', 'EN300-20703', 'D72521', 'A842506', 'Diphenyl disulfide, technical, >=97.0% (HPLC)', 'J-520380', 'Q2423101', 'F0001-2477', 'Z104480056', 'ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (DIPHENYL DISULPHIDE)', 'InChI=1/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10', '93345-44-9', 'Diphenyl persulfide', 'phenyldisulfanylbenzene', 'DIPHENYL DISULFIDE', 'Diphenyl disulfide', '882-33-7']"	218.022392	4.269980000000003	missing	mcebio	pluskal_mce_1D3_I20_id
DTYGTEGDVPAKDA-UHFFFAOYSA-N	DTYGTEGDVPAKDA	CC(C)CC(=O)Cc1ccccc1	CC(C)CC(=O)Cc1ccccc1	4-Methyl-1-phenylpentan-2-one	['4-Methyl-1-phenylpentan-2-one', '4-Methyl-1-phenyl-2-pentanone', '5349-62-2', 'Benzyl isobutyl ketone', 'Isobutyl benzyl ketone', '2-Pentanone, 4-methyl-1-phenyl-', 'FEMA No. 2740', 'NSC-1268', '2Z1A62342T', 'spicy pentanone', 'UNII-2Z1A62342T', '4-methyl-1-phenyl-pentan-2-one', 'NSC 1268', 'EINECS 226-316-0', 'Isopropylphenylacetone', 'AI3-11065', 'SCHEMBL106992', 'DTXSID1063805', 'DTYGTEGDVPAKDA-UHFFFAOYSA-', 'FEMA 2740', 'NSC1268', 'CHEBI:169560', 'MFCD00015639', 'AKOS010016656', 'CS-W022210', 'DS-3984', 'HY-W041470', 'PD158379', 'DB-003504', 'NS00021197', '4-METHYL-1-PHENYL-2-PENTANONE [FHFI]', '4-Methyl-1-phenyl-2-pentanone, >=95%, FG', 'D71255', 'A829628', 'W-105731', 'Q27255819', 'InChI=1/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3', 'Benzylisobutyl ketone', 'FT-0658153', '4-Methyl-1-phenylpentan-2-one', '4-Methyl-1-phenyl-2-pentanone', '5349-62-2']	176.120115	2.7895900000000013	missing	mcebio	pluskal_mce_1D3_I21_id
UNMSLPIJQICBKA-UHFFFAOYSA-N	UNMSLPIJQICBKA	COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O	COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O	Dehydronitrosonisoldipine	['Dehydronitrosonisoldipine', '7C01E7UK8R', 'UNII-7C01E7UK8R', '3-Isobutyl 5-methyl 2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(2-nitrosophenyl)-, 3-methyl 5-(2-methylpropyl) ester', 'HY-Z0816', 'AKOS040732947', 'MS-25956', 'CS-0047719', 'F82226', '5-Methyl 3-(2-methylprop-3-yl) 2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate', '5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate', '87375-91-5', 'Dehydronitrosonisoldipine', 'Dehydronitrosonisoldipine', '87375-91-5']	370.152872	3.383270000000002	positive	mcebio	pluskal_mce_1D3_I21_id
GTZCVFVGUGFEME-HNQUOIGGSA-N	GTZCVFVGUGFEME	O=C(O)C=C(CC(=O)O)C(=O)O	O=C(O)/C=C(\CC(=O)O)C(=O)O	trans-Aconitic acid	['trans-Aconitic acid', '4023-65-8', '(E)-prop-1-ene-1,2,3-tricarboxylic acid', 'trans-Aconitate', '(E)-1-Propene-1,2,3-tricarboxylic acid', 'ACONITIC ACID', '(E)-Aconitic acid', 'Aconitic acid, (E)-', 'ACONITIC ACID, TRANS', '(1E)-prop-1-ene-1,2,3-tricarboxylic acid', 'Aconitic acid, trans-', '1-Propene-1,2,3-tricarboxylic acid, (1E)-', 'trans-Propene-1,2,3-tricarboxylic acid', 'CHEMBL153658', '(1E)-1-propene-1,2,3-tricarboxylic acid', 'DTXSID1048706', 'CHEBI:32806', 'Propene-1,2,3-tricarboxylic acid', '7DB37960CW', 'NSC43980', 'MFCD00002721', 'NSC-43980', '499-12-7', 'DTXCID8028632', '1-Propene-1,2,3-tricarboxylic acid', 'TRA', 'trans Aconitic acid', 'CAS-4023-65-8', '1-Propene-1,trans-2,3-tricarboxylic acid', '1-Propene-1,2,3-tricarboxylic acid, (E)-', 'NSC7616', '1-Propene-1,3-tricarboxylic acid', 'NSC-7616', 'UNII-7DB37960CW', 'transaconitic acid', 'NCGC00182966-01', 'EINECS 223-688-6', 'NSC 43980', 'Spectrum5_000568', 'trans-Aconitic acid, 98%', 'BSPBio_003135', 'SPECTRUM310001', 'SCHEMBL219037', 'STR02775', 'FEMA NO. 2010, E-', 'Tox21_113103', 'BDBM50036212', 'CCG-38436', 'NCGC00013082', 's3090', 'trans-Aconitic acid, >=98%, FCC', 'AKOS000490916', 'Tox21_113103_1', '(1E)1-Propene-1,2,3-tricarboxylate', 'CS-W017529', 'HY-W016813', 'SDCCGMLS-0066594.P001', 'NCGC00013082-02', 'NCGC00013082-03', 'NCGC00013082-04', 'NCGC00095868-01', 'NCGC00095868-02', '(1E)-Prop-1-ene-1,2,3-tricarboxylic', 'AC-10006', '(1E)1-Propene-1,2,3-tricarboxylic acid', '(E)-prop-1-ene-1,2,3-tricarboxylicacid', '1-Propene-1,3-tricarboxylic acid, (E)-', '1-Propene-1-trans-2,3-tricarboxylic acid', '1-trans-Propene-1,2,3-tricarboxylic acid', 'trans-1-Propene-1,2,3-tricarboxylic acid', 'A0127', 'NS00001021', 'A-2400', 'C02341', 'D78372', 'EN300-7397726', 'A824996', 'SR-05000002405', 'SR-05000002405-1', 'Q27104227', 'trans-Aconitic acid 1-Propene-1,2,3-tricarboxylic acid', 'trans-aconitic acid;1-propene-1,2,3-tricarboxylic acid', '3E5FE8F1-643F-407E-841A-8FF4E837F331', 'aconitate', 'trans-Aconitic acid', 'trans-Aconitic acid', '4023-65-8']	174.016438	-0.4432999999999996	negative	mcebio	pluskal_mce_1D3_I21_id
HJOVHMDZYOCNQW-UHFFFAOYSA-N	HJOVHMDZYOCNQW	CC1=CC(=O)CC(C)(C)C1	CC1=CC(=O)CC(C)(C)C1	ISOPHORONE	['ISOPHORONE', '78-59-1', 'Isoacetophorone', '3,5,5-Trimethylcyclohex-2-en-1-one', 'Isoforone', 'Isooctopherone', 'Isoforon', 'Izoforon', '3,5,5-Trimethyl-2-cyclohexen-1-one', '3,5,5-Trimethylcyclohex-2-enone', '2-Cyclohexen-1-one, 3,5,5-trimethyl-', 'Isophoron', 'alpha-Isophorone', '.alpha.-Isophoron', '1,1,3-Trimethyl-3-cyclohexene-5-one', '3,5,5-Trimethyl-2-cyclohexenone', '.alpha.-Isophorone', 'NCI-C55618', '3,5,5-Trimethyl-2-cyclohexen-1-on', 'FEMA No. 3553', '3,5,5-Trimetil-2-cicloesen-1-one', 'Isophorone, 97%', 'NSC 403657', '3,5,5-Trimethyl-2-cyclohexene-1-one', '2BR99VR6WA', 'DTXSID8020759', 'CHEBI:34800', 'NSC4881', '3,5,5-Trimethylcyclohexen-2-one-1', '3,3,5-Trimethyl-2-cyclohexen-1-one', 'NSC-403657', 'Izoforon [Polish]', 'DTXCID40759', '3,5-Trimethyl-2-cyclohexenone', 'Isoforone [Italian]', 'Caswell No. 506', '3,5-Trimetil-2-cicloesen-1-one', '3,5-Trimethyl-2-cyclohexen-1-one', '1,3-Trimethyl-3-cyclohexene-5-one', '3,5-Trimethyl-2-cyclohexene-1-one', 'WLN: L6V BUTJ C1 D1 D1', '2-Cyclohexen-1-one,5,5-trimethyl-', 'CAS-78-59-1', 'CCRIS 1353', 'HSDB 619', 'ISOPHORONE, REAG', 'EINECS 201-126-0', '3,5-Trimethyl-2-cyclohexen-1-on (GERMAN, DUTCH)', 'UNII-2BR99VR6WA', 'EPA Pesticide Chemical Code 047401', 'BRN 1280721', '3,5,5-Trimethylcyclohexenone', 'a-Isophorone', 'AI3-00046', '3,5,5-Trimethylcyclohexen one', 'alpha -isophoron', 'alpha -isophorone', '3,5,5-Trimetil-2-cicloesen-1-one [Italian]', 'ISOACETOPHORON', 'nchem.180-comp3', '3,5,5-Trimethyl-2-cyclohexen-1-on [German, Dutch]', '1,5,5-Trimethyl-1-cyclohexen-3-one', 'ISOPHORONE [MI]', 'ISOPHORONE [FHFI]', 'ISOPHORONE [HSDB]', 'EC 201-126-0', 'SCHEMBL22522', 'Isophorone, >=97%, FG', '4-07-00-00165 (Beilstein Handbook Reference)', 'BIDD:ER0627', 'Isophorone, analytical standard', 'CHEMBL1882894', 'FEMA 3553', '3,5,5-trimethyl-cyclohex-2-enone', 'HY-Y0932', 'NSC-4881', 'Tox21_202312', 'Tox21_300050', 'BBL027346', 'MFCD00001584', 'NSC403657', 's2998', 'STK801792', 'AKOS000120392', 'AKOS025243269', '3,5,5-trimethylcyclohex-2-ene-1-one', '3,5,5-trimethylcyclohexa-2-en-1-one', '3,3,5-trimethyl-cyclohex-5-en-1-one', '3,5,5-trimethyl-cyclohex-2-en-1-one', '1,1, 3-Trimethyl-3-cyclohexene-5-one', '1,3,3-TRIMETHYLCYLOHEXEN-5-ONE', '3,5, 5-Trimethyl-2-cyclohexene-1-one', 'NCGC00164006-01', 'NCGC00164006-02', 'NCGC00164006-03', 'NCGC00254115-01', 'NCGC00259861-01', '3,3,5-trimethyl-cyclohex-5 -en-1-one', 'AC-10580', 'VS-08530', '1,5,5-TRIMETHYL-3-OXOCYCLOHEXENE', 'Isophorone, Vetec(TM) reagent grade, 97%', 'CS-0015924', 'I0151', 'NS00005755', 'EN300-20384', 'D72515', 'A839454', 'Q415519', 'W-104274', 'F0001-2053', 'Z104477948', 'InChI=1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H', 'Isophorone Reagent Grade', 'Isophorone-2,4,4,6,6-[d5]', 'FT-0627443', 'ISOPHORONE', 'Isophorone', '78-59-1']	138.104465	2.3218000000000005	missing	mcebio	pluskal_mce_1D3_I21_id
AXPZDYVDTMMLNB-UHFFFAOYSA-N	AXPZDYVDTMMLNB	CCOCc1ccccc1	CCOCc1ccccc1	(Ethoxymethyl)benzene	['(Ethoxymethyl)benzene', 'Benzyl ethyl ether', '539-30-0', 'Ethyl benzyl ether', 'Ethoxymethylbenzene', 'Benzyl ethyl oxide', 'Benzene, (ethoxymethyl)-', 'Ether, benzyl ethyl', 'FEMA No. 2144', 'MFCD00039903', '5Y0D90XR7K', 'NSC-8066', 'UNII-5Y0D90XR7K', 'ethylbenzyl ether', 'ethoxymethyl-benzene', 'NSC 8066', 'EINECS 208-714-6', '(ethoxymethyl)-Benzene', '(Ethoxymethyl)benzene #', 'AI3-02270', '(Ethoxymethyl)benzene, 9CI', 'SCHEMBL16478', 'Ether, benzyl ethyl (8CI)', 'BENZYL ETHYL ETHER [MI]', 'DTXSID4060230', 'FEMA 2144', 'NSC8066', 'BENZYL ETHYL ETHER [FHFI]', 'CHEBI:192179', 'AMY22000', 'AKOS005267098', 'CS-W018329', 'HY-W017613', 'AS-48266', 'SY107805', 'DB-052428', 'NS00022331', 'F30115', 'Q27263024', 'InChI=1/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H', 'FT-0622819', '(Ethoxymethyl)benzene', '(Ethoxymethyl)benzene', '539-30-0']	136.088815	2.1683900000000005	missing	mcebio	pluskal_mce_1D3_I21_id
PETRWTHZSKVLRE-UHFFFAOYSA-N	PETRWTHZSKVLRE	COc1c(O)ccc(C)c1	COc1c(O)ccc(C)c1	2-METHOXY-4-METHYLPHENOL	['2-METHOXY-4-METHYLPHENOL', '93-51-6', 'Creosol', '4-Methylguaiacol', '2-Methoxy-p-cresol', '4-Methyl guaiacol', 'Phenol, 2-methoxy-4-methyl-', 'p-Methylguaiacol', 'p-Creosol', 'Homoguaiacol', '2-Methoxy-4-cresol', '4-Hydroxy-3-methoxytoluene', 'p-Cresol, 2-methoxy-', '4-Methyl-2-methoxyphenol', '2-methoxy-4-methyl-phenol', '3-Methoxy-4-hydroxytoluene', 'Rohkcrsol', 'Kreosol', 'Cresolum drudum', '4-Hydroxy-3-methoxy-1-methylbenzene', 'Valspice', 'Homocatechol monomethyl ether', '1-Hydroxy-2-methoxy-4-methylbenzene', 'FEMA No. 2671', '2-Hydroxy-5-methylanisole', 'NSC 4969', 'MFCD00002378', 'W9GW1KZG6N', '2-methoxy-4-methyl phenol', 'Phenol, 4-methyl-2-methoxy', 'DTXSID6047105', 'CHEBI:89886', '2-Methoxy-4-Methylphenol--d3,OD', 'NSC-4969', 'Kreosol [German]', 'EINECS 202-252-9', 'UNII-W9GW1KZG6N', 'BRN 1862340', '2-2-Methoxy-4-methylphenol', 'P-Methylguaicol', 'AI3-15891', 'Homocatechol methyl ester', 'CREOSOL [MI]', '2-Methoxy-4-methylphenol (Methyl guaiacol)', '3-Methoxy-4-methyl-Phenol', 'SCHEMBL92236', '2-METHOXY-P- CRESOL', '2-?Methoxy-?4-?methylphenol', 'CHEMBL3182715', 'DTXCID4027105', '2-Methoxy-4-methylphenol, 9CI', 'FEMA 2671', 'NSC4969', 'BCP19090', '2-Methoxy-4-methylphenol (creosol)', 'Tox21_302681', '2-Methoxy-4-methylphenol, >=98%', 'AKOS000120520', 'CS-W021711', 'HY-W040971', 'CAS-93-51-6', '2-METHOXY-4-METHYLPHENOL [FHFI]', 'NCGC00256731-01', '2-Methoxy-4-methylphenol, >=98%, FG', 'AS-15967', 'SY036778', '2-Methoxy-4-methylphenol (4-methylguaiacol)', '4-Methyl-2-methoxyphenol (4-methylguaiacol)', 'M0114', 'NS00012823', '2-Methoxy-4-methylphenol, analytical standard', 'EN300-18155', '2-Methoxy-4-methylphenol, natural, 97%, FG', 'D70655', 'Q403037', 'Q-100894', 'Z57234300', 'F0001-2237', 'InChI=1/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H', 'FT-0612795', '2-METHOXY-4-METHYLPHENOL', 'Creosol', '93-51-6']	138.06808	0.72969	missing	mcebio	pluskal_mce_1D3_I21_id
KQROHCSYOGBQGJ-UHFFFAOYSA-N	KQROHCSYOGBQGJ	OCCc1c[nH]c2c1cc(O)cc2	OCCc1c[nH]c2c1cc(O)cc2	5-Hydroxytryptophol	['5-Hydroxytryptophol', '154-02-9', '3-(2-Hydroxyethyl)-1H-indol-5-ol', 'Hydroxytryptophol', '5-Hydroxy-1H-indole-3-ethanol', '1H-Indole-3-ethanol, 5-hydroxy-', '5-Hydroxyindole-3-ethanol', '5-Hydroxy Tryptophol', 'INDOLE-3-ETHANOL, 5-HYDROXY-', '52MNE52QA1', '5-hydroxy-3-(2-hydroxyethyl)indole', 'NSC-84416', 'EINECS 205-820-4', 'NSC 84416', 'BRN 0143517', '5-hydroxyindolacetate', 'PHOSPHATESTANDARD', '5-hydroxyindoacetic acid', '5-HTOL', '5-hydroxyindole-acetic acid', 'UNII-52MNE52QA1', '5-hydroxy-indole-acetic acid', '4-21-00-02181 (Beilstein Handbook Reference)', 'SCHEMBL233744', 'TRYPTOPHOL, 5-HYDROXY-', 'CHEBI:89825', 'KQROHCSYOGBQGJ-UHFFFAOYSA-', 'DTXSID80165505', 'BDBM428840', 'AMY32000', 'NSC84416', 'MFCD00047197', '5-hydroxy-3-(2-hydroxyethyl)-indole', 'AKOS004911590', '3-(2-hydroxy-ethyl)-1H-indol-5-ol', '5-Hydroxy-1H-Indole-3-ethanol(9CI)', 'CS-W021759', 'HY-W041019', '3-(2-Hydroxyethyl)-1H-indol-5-ol #', 'AS-37867', 'PD018434', 'US10544152, Cpd # 27', '5-HYDROXYINDOLE-3-(2-HYDROXY)ETHYL', 'NS00025004', 'H-8500', 'Q27162013', 'InChI=1/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2', '5-hydroxyindol', 'FT-0620499', 'FT-0670204', '5-Hydroxytryptophol', '5-Hydroxytryptophol', '154-02-9']	177.078979	0.4627599999999998	missing	mcebio	pluskal_mce_1D3_I21_id
VOXXWSYKYCBWHO-UHFFFAOYSA-N	VOXXWSYKYCBWHO	O=C(O)C(O)Cc1ccccc1	O=C(O)C(O)Cc1ccccc1	DL-3-Phenyllactic acid	['DL-3-Phenyllactic acid', '828-01-3', '2-Hydroxy-3-phenylpropanoic acid', '3-Phenyllactic acid', 'DL-beta-Phenyllactic acid', '2-Hydroxy-3-phenylpropionic acid', '2-hydroxy-3-phenyl-propionic acid', '156-05-8', 'DL-Phenyllactic acid', 'beta-Phenyllactic acid', 'Ba 2653', 'Benzenepropanoic acid, alpha-hydroxy-', 'SC6T4O59BK', 'DL-.beta.-Phenyllactic acid', '(RS)-2-Hydroxy-3-phenyl-propionic acid', 'CHEBI:25998', 'NSC-2627', 'MFCD00065928', 'b-phenyllactic acid', '(+/-)-2-Hydroxy-3-phenylpropanoic acid', 'D-(+)-Phenyllactic acid', '(+-)-3-Phenyllactic acid', 'Benzenepropanoic acid, a-hydroxy-', 'DL-b-Phenyllactic acid', 'DL-alpha-Hydroxycinnamic acid', 'b-Phenyllactate', 'Lactic acid, 3-phenyl-, DL-', 'beta-Phenyllactate', '2-hydroxy-3-phenyl-propanoic acid', 'DL-b-Phenyllactate', 'NSC 2627', 'EINECS 212-580-4', 'DL-3-Phenyllactate', 'Benzyl-glycolic Acid', 'DL-beta-Phenyllactate', 'Benzenepropanoic acid, .alpha.-hydroxy-', 'DL--Phenyllactic acid', 'beta-phenyl lactic acid', '(+/-)-2-Hydroxy-3-phenylpropionic acid', 'AI3-50440', 'a-Hydroxybenzenepropanoate', 'Lactic acid, 3-phenyl-', '(1)-3-Phenyllactic acid', 'UNII-SC6T4O59BK', 'alpha-Hydroxybenzenepropanoate', 'SCHEMBL57558', '2-Hydroxy-3-phenylpropionate', '3-Phenyl-2-hydroxypropanoate', 'a-Hydroxybenzenepropanoic acid', '(+/-)-3-Phenyllactic acid', '(A+/-)-3-Phenyllactic acid', '3-PHENYL-DL-LACTIC ACID', 'CHEMBL1778420', 'DL-.alpha.-Hydroxycinnamic acid', 'DL-2-Hydroxy-3-phenylpropionate', '3-Phenyl-2-hydroxypropanoic acid', '3-Phenyl-2-hydroxypropionic acid', 'alpha-Hydroxybenzenepropanoic acid', 'DTXSID30862436', 'NSC2627', 'DL-3-Phenyllactic acid, >=98%', '2-Hydroxy-3-phenylpropanoic acid #', 'AC1610', 'DL-2-Hydroxy-3-phenylpropionic acid', 'AKOS009103896', 'CS-W017878', 'HY-W017162', '(2rs)-2-hydroxy-3-phenylpropanoic acid', '(RS)-2-hydroxy-3-phenyl propanoic acid', 'AS-19567', 'SY020879', 'SY021341', 'SY036063', 'DB-011663', 'DB-056660', 'AM20060840', 'NS00079831', 'EN300-124810', 'Benzenepropanoic acid, .alpha.-hydroxy-, (S)-', 'A840451', 'W-203882', 'Q10395585', '8C1DB5C8-C19C-4963-8F3E-B683EAB4B04F', 'F9995-2643', 'Z788000648', '(R)-3-Phenyllactic acid; (R)-2-Hydroxy-3-phenylpropionic acid', 'L-beta-Phenyllactic acid', 'MFCD00004244', '(S)-2-Hydroxy-3-phenyl-propionic acid', 'D-beta-Phenyllactic acid', '(+)-2-Hydroxy-3-phenylpropanoic acid', '(?)-2-Hydroxy-3-phenylpropanoic acid', '(R)-2-Hydroxy-3-phenyl-propionic acid', 'FT-0624395', 'FT-0625405', 'FT-0627624', 'DL-3-Phenyllactic acid', 'DL-3-Phenyllactic acid', '828-01-3']	166.062994	0.61989	negative	mcebio	pluskal_mce_1D3_I21_id
OLXZPDWKRNYJJZ-RRKCRQDMSA-N	OLXZPDWKRNYJJZ	Nc1c2ncn(C3CC(O)C(CO)O3)c2ncn1	Nc1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1	2'-deoxyadenosine	"[""2'-deoxyadenosine"", '958-09-8', 'deoxyadenosine', 'Adenyldeoxyriboside', 'Adenine deoxyribose', '(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol', '2-Deoxyadenosine', 'Desoxyadenosine', 'Adenine deoxyribonucleoside', ""ADENOSINE, 2'-DEOXY-"", 'CCRIS 1782', 'Adenine deoxy nucleoside', 'CHEBI:17256', 'AI3-52383', ""Adenosine, 2'-deoxy,"", 'Adenine deoxyriboside', '(2R,3S,5R)-5-(6-Aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol', 'beta-D-erythro-Pentofuranoside, adenine-9 2-deoxy-', '(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol', '9H-Purin-6-amine, 9-(2-deoxy-beta-D-ribofuranosyl)-', 'P582C98ULC', '9H-Purin-6-amine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-', 'beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-', '9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine', ""2'-dA"", 'MFCD00005754', 'NSC 83258', 'NSC 141848', 'NSC 143510', 'desoxyadenosin', '9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine', ""2'-Deoxyformycin A"", '9-(2-Deoxy-|A-D-threo-pentofuranosyl)-9H-purin-6-amine', '(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol', '(2r,3s,5r)-5-(6-Amino-9h-Purin-9-Yl)-Tetrahydro-2-(Hydroxymethyl)furan-3-Ol', '3D1', ""2'-deoxy-d-adenosine"", '9-(2-Deoxy-beta-D-ribofuranosyl)adenine', 'EINECS 213-488-7', 'BRN 0091015', 'UNII-P582C98ULC', '5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL', 'NSC-83258', 'NSC-141848', 'NSC-143510', '2-deoxy-adenosine', 'DNA nucleoside A', ""2''''-Deoxyadenosine"", '9-(2-Deoxy-.beta.-D-erythro-pentofuranosyl)adenine', '2-Deoxyadenosine monohydrate', 'SCHEMBL19877', '4-26-00-03589 (Beilstein Handbook Reference)', '.beta.-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-', 'CHEMBL449329', 'GTPL5109', 'ACon0_001347', 'DTXSID10883624', ""2'-DEOXYADENOSINE [INCI]"", '7005-15-4', 'AMY31025', 'BCP11997', 'BDBM50453912', 'AKOS015896793', '9-(2-Deoxy-b-D-ribofuranosyl)adenine', 'CS-W021069', 'HY-W040329', '(R)-1-C-(7-Amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-2-deoxy-D-erythro-pentitol', ""2'-Deoxyadenosine monohydrate, >=99%"", 'NCGC00161970-01', ""2'-DEOXYADENOSINE [USP IMPURITY]"", '40627-14-3', 'AS-14314', '2 inverted exclamation marka-Deoxyadenosine', 'HY-154058', 'CS-0674964', 'D0046', 'NS00014680', '9-(2-Deoxy-b-D-erythro-pentofuranosyl)adenine', 'adenine-9 2-deoxy-b-D-erythro-Pentofuranoside', ""Adenosine, 2'-deoxy- (6CI,7CI,8CI,9CI)"", 'C00559', 'EN300-108104', '9-(2-deoxy-b-D-ribofuranosyl)-9H-Purin-6-amine', 'Adenine-9 2-deoxy-beta-D-erythro-Pentofuranoside', 'Q422457', 'adenine-9 2-deoxy-beta-delta-erythro-Pentofuranoside', ""9-(2'-Deoxy-.beta.-D-erythro-pentofuranosyl)adenine"", '9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)adenine', '9-(2-deoxy-beta-delta-ribofuranosyl)-9H-Purin-6-amine', 'Z1416201984', '1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-b-D-Ribofuranose', '9-(2-deoxy-b-D-erythro-pentofuranosyl)-9H-Purin-6-amine', '1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-beta-D-Ribofuranose', '9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-Purin-6-amine', 'D2DF2A54-B4A8-4727-A05C-3D1123687898', '1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-beta-delta-Ribofuranose', '9-(2-deoxy-beta-delta-erythro-pentofuranosyl)-9H-Purin-6-amine', ""2'-Deoxyadenosine monohydrate, powder, BioReagent, suitable for cell culture"", '663188-78-1', 'D-erythro-Pentitol, 1-C-(7-amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-2-deoxy-, (R)-', ""2''-Deoxyadenosine"", '96893-70-8', ""2'-deoxyadenosine"", ""2'-Deoxyadenosine"", '958-09-8']"	251.101839	-1.759830000000001	both	mcebio	pluskal_mce_1D3_I21_id
YXIWHUQXZSMYRE-UHFFFAOYSA-N	YXIWHUQXZSMYRE	Sc1nc2ccccc2s1	Sc1nc2ccccc2s1	149-30-4	['149-30-4', '2-Mercaptobenzothiazole', '2-Benzothiazolethiol', 'Captax', 'Benzo[d]thiazole-2(3H)-thione', 'Benzo[d]thiazole-2-thiol', 'Benzothiazolethiol', 'MERCAPTOBENZOTHIAZOLE', '1,3-Benzothiazole-2-thiol', 'Benzothiazole-2-thiol', '2(3H)-Benzothiazolethione', 'Dermacid', 'Rotax', 'Accelerator M', '118090-09-8', '2-MBT', 'Sulfadene', 'Kaptax', 'Mertax', 'Thiotax', 'Rokon', 'Vulkacit M', 'Ekagom G', 'Accel M', 'Mebetizole', 'Mebithizol', 'Kaptaks', 'Nuodeb 84', 'Soxinol M', 'Vulkacit Mercapto', 'Pneumax MBT', '2-Mercaptobenzthiazole', 'Royal MBT', 'Mercaptobenzothiazol', 'Mercaptobenzthiazole', 'Vulkacit Mercapto/C', '2-Mercptobenzothiazole', 'Pennac mbt powder', 'Benzothiazole-2-thione', '2-Benzothiazolinethione', 'MBT', 'Nuodex 84', 'Usaf gy-3', 'Nocceler M', 'Usaf xr-29', 'Benzothiazole, mercapto-', '1,3-Benzothiazol-2-yl hydrosulfide', '2-Benzothiazolyl mercaptan', '2-Merkaptobenzotiazol', '2-Merkaptobenzthiazol', 'AG 63', 'benzothiazolyl mercaptan', 'Perkacit MBT', '3H-1,3-benzothiazole-2-thione', '2-Benzothiazolethiol(9CI)', 'Mercaptobenzothiazole (VAN)', '2-sulfanyl-1,3-benzothiazole', '2-Mercapto benzothiazole', 'CHEBI:34292', 'NCI-C56519', '2-benzothiazolthiol', 'Accelerator mercapto', 'DTXSID1020807', '2-Mercaptobenzothioazole', '2-mercapto-benzothiazole', 'MFCD00005781', '5RLR54Z22K', 'mebetizol', 'NSC2041', '1,3-benzothiazole-2(3H)-thione', 'NSC-2041', 'NCGC00091643-07', 'NCGC00091643-08', 'Kaptax [Czech]', '2-thiobenzothiazole', 'DTXCID90807', '2(3H)-Benzothiazolethione, potassium salt', 'C7H5NS2', 'Caswell No. 541', 'pennac mbt', 'Thiot ax', 'captax, zinc salt', 'CAS-149-30-4', 'CCRIS 891', 'captax, sodium salt', '2-Merkaptobenzthiazol [Czech]', '2-Merkaptobenzotiazol [Polish]', 'captax, potassium salt', 'HSDB 4025', '2-Sulfanylbenzothiazole', 'NSC 2041', 'captax, lead(+2) salt', 'EINECS 205-736-8', 'captax, cobalt(+2) salt', 'captax, copper(+2) salt', 'captax, silver(+1) salt', 'captax, bismuth(+3) salt', 'EPA Pesticide Chemical Code 051701', 'UNII-5RLR54Z22K', 'captax, mercury (+2) salt', 'Drmacid', 'AI3-00985', 'thiotax(tm)', 'rokon(r)', 'MBT, captax', 'mercapto-benzothiazole', '2-Benzothiazolethione', '2-mercaptobenzothiazol', '2-mercapto-benzthiazole', 'Spectrum_001669', 'SpecPlus_000728', '2-thiocarbamidothiophenol', '155-04-4', '57948-09-1', 'Spectrum2_001666', 'Spectrum3_001665', 'Spectrum4_000628', 'Spectrum5_001400', 'mercapto(2-)benzothiazole', '2(3H)-Benzothiazoletione', 'benzo[d]thiazole-2-thione', 'Epitope ID:116044', 'EC 205-736-8', 'Benzothiazole, 2-mercapto-', 'SCHEMBL23237', '1,3-Benzothiazole-2-thione', 'BSPBio_003449', 'KBioGR_001216', 'KBioSS_002149', 'BIDD:ER0373', 'DivK1c_006824', 'SPECTRUM1504225', '2-MercaptobenzothiazoleDermacid', 'SPBio_001851', '2-Mercaptobenzothiazole, 97%', '2-Sulphanyl-1,3-benzothiazole', 'CHEMBL111654', '155-04-4 (zinc salt)', 'WLN: T56 BN DSJ CSH', 'Vulkacit M, vulkacit merkapto/c', 'KBio1_001768', 'KBio2_002149', 'KBio2_004717', 'KBio2_007285', 'KBio3_002669', '2-Mercaptobenzothiazole (2-MBT)', '1,3-benzothiazol-2-ylhydrosulfide', '7778-70-3 (potassium salt)', 'AMY23224', 'MERCAPTOBENZOTHIAZOLE [HSDB]', 'Tox21_113450', 'Tox21_400016', '1,3-Benzothiazol-2-yl hydrosulphide', '2-MERCAPTOBENZOTHIAZOLE [MI]', 'BDBM50444459', 'c1019', 'CCG-39092', 'STK499589', 'MERCAPTOBENZOTHIAZOLE [WHO-DD]', '2-MERCAPTOBENZOTHIAZOLE [IARC]', 'AKOS000119128', 'AKOS002337495', '1,3-Benzothiazol-2-yl hydrosulfide #', 'CS-W017829', 'DB11496', 'FS-1801', 'HY-W017113', '4162-43-0 (copper(+2) salt)', 'NCGC00091643-01', 'NCGC00091643-02', 'NCGC00091643-04', 'NCGC00091643-05', 'NCGC00091643-06', 'NCGC00091643-09', 'NCGC00091643-10', 'NCGC00091643-12', 'AC-11606', 'DB-042988', '2-MERCAPTOBENZOTHIAZOLE [GREEN BOOK]', 'FT-0612758', 'FT-0699702', 'M0055', 'M0247', 'EN300-21479', 'D70518', 'F71266', '2-Mercaptobenzothiazole, technical, >=90% (T)', 'AB00053232-04', 'A808877', 'A927195', 'AE-641/31369054', 'Q904160', 'Q-200294', 'BRD-K55160477-001-02-1', 'BRD-K55160477-001-03-9', 'F3066-0005', 'Z104499140', '27157-85-3', 'XO9', '149-30-4', '2-Mercaptobenzothiazole', '149-30-4']	166.986341	2.04857	negative	mcebio	pluskal_mce_1D3_I22_id
GTOFKXZQQDSVFH-UHFFFAOYSA-N	GTOFKXZQQDSVFH	O=C(O)CC(Cc1ccccc1)C(=O)O	O=C(O)CC(Cc1ccccc1)C(=O)O	2-Benzylsuccinic acid	['2-Benzylsuccinic acid', '884-33-3', 'DL-Benzylsuccinic acid', '2-benzylbutanedioic acid', 'Benzylsuccinic acid', '36092-42-9', 'alpha-Benzylsuccinic acid', 'D,L-Benzylsuccinic Acid', 'NSC20708', 'MFCD00055798', '.alpha.-Benzylsuccinic acid', '(phenylmethyl)butanedioic acid', 'beta-carboxybenzenebutanoic acid', 'CHEMBL151284', 'CHEBI:16054', 'Benzenebutanoic acid, .beta.-carboxy-', 'Butanedioic acid, (phenylmethyl)-, (A+/-)-', 'NSC-20708', 'NSC 20708', 'Benzyl butanedioic acid', '2-Benzyl-succinic acid', 'mono benzyl succinic acid', '2-Benzylsuccinic acid #', 'alpha -Benzylsuccinic acid', 'CBMicro_015697', 'Mitiglinide intermediate 2', 'Oprea1_299272', 'SCHEMBL393002', 'DL-Benzylsuccinic acid, >=99%', 'DTXSID90859847', 'Butanedioic acid, (phenylmethyl)-', 'HMS1608A16', 'BCP12215', 'BBL028067', 'BDBM50121929', 's6123', 'STK524740', 'AKOS001600536', 'AKOS016038118', 'CCG-103996', 'HY-W044764', 'SB46650', '(2R)-2-(Phenylmethyl)butanedioic acid', 'NCGC00322037-01', 'AS-10262', 'NCI60_001739', 'SY003042', 'SY040253', 'BIM-0015709.P001', 'DB-020567', 'AM20060747', 'CS-0037767', 'EN300-109182', 'AB01317455-02', '2-benzylbutanedioic acid;2-BENZYLSUCCINIC ACID', 'A842582', 'Q27098354', 'Z1418939706', 'FT-0611323', 'FT-0624377', 'FT-0652906', '2-Benzylsuccinic acid', '2-Benzylsuccinic acid', '884-33-3']	208.073559	1.34989	negative	mcebio	pluskal_mce_1D3_I22_id
KMPWYEUPVWOPIM-QAMTZSDWSA-N	KMPWYEUPVWOPIM	C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	cinchonine	['cinchonine', '118-10-5', '(+)-Cinchonine', 'D-Cinchonine', 'Cinchonan-9-ol, (9S)-', '(9S)-Cinchonan-9-ol', '(8R,9S)-Cinchonine', '(+)-Cinconine', 'TCMDC-123933', 'cinchonin', '(1S)-Quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(+)-cinchonin', 'GNF-Pf-3189', 'NSC-6176', 'MFCD00064372', 'V43X79NZCD', 'DTXSID6045082', 'CHEBI:27509', '(S)-Quinolin-4-yl((1S,2R,4S,5S)-5-vinylquinuclidin-2-yl)methanol', '2-Quinuclidinemethanol, .alpha.-(5-vinyl-2-quinolyl)-', 'NSC6176', '.alpha.-Quinidine', '(S)-Quinolin-4-yl-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol', 'UNII-V43X79NZCD', '(S)-quinolin-4-yl((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', 'CAS-118-10-5', 'NSC 6176', 'EINECS 204-234-6', 'CINCHORINE', 'CINCHONINE [MI]', 'AI3-09058', 'Prestwick3_000608', '2-Quinuclidinemethanol, .alpha.-4-quinolyl-5-vinyl-', '(+)-Cinchonine, 85%', 'CINCHONINE [WHO-DD]', '(+)-Cinchonine; >99%', 'BSPBio_000516', 'MLS002153907', 'SCHEMBL158394', 'alpha-(5-Vinyl-2-quinuclidinyl)-4-quinolinemethanol', '2-Quinuclidinemethanol, alpha-(5-vinyl-2-quinolyl)-', 'BPBio1_000568', 'CHEMBL588619', 'MEGxp0_001905', 'ACon0_001352', 'ACon1_000336', 'DTXCID801474963', 'HMS2096J18', 'HMS2235N18', 'HY-Y0152', 'Tox21_110009', '(+)-Cinchonine, analytical standard', 'BDBM50370411', 'AKOS015895982', 'NCGC00013067-01', 'NCGC00169174-01', 'NCGC00169174-02', 'NCGC00262542-03', 'NCGC00262542-10', 'DS-15267', 'NCI60_005298', 'SMR001233256', 'Cinchonine, crystallized, >=98.0% (NT)', 'AB00374715', 'CS-0008420', 'O10016', 'WLN: T66 BNJ EYQ-DT66 A B CNTJ A1U1', 'Q2972710', 'BRD-K90268819-001-03-4', '(S)-4-quinolyl-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(S)-quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '2-Quinuclidinemethanol, alpha-4-quinolyl-5-vinyl-', '(+)-Quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol', 'LA40221', '(8R,9S)-Cinchonine; LA40221', 'cinchonine', 'Cinchonine', '118-10-5']	294.173213	2.681470000000001	positive	mcebio	pluskal_mce_1D3_I22_id
WNLRTRBMVRJNCN-UHFFFAOYSA-N	WNLRTRBMVRJNCN	O=C(O)CCCCC(=O)O	O=C(O)CCCCC(=O)O	adipic acid	"['adipic acid', 'hexanedioic acid', '124-04-9', 'Adipinic acid', '1,4-Butanedicarboxylic acid', 'Acifloctin', 'Acinetten', 'Adilactetten', '1,6-Hexanedioic acid', 'Molten adipic acid', 'Kyselina adipova', 'FEMA No. 2011', 'Adipinsaeure', 'Adipinsaure', 'adipic-acid', 'Adipinsaure [German]', 'Acide adipique', 'Adipidic acid', 'Acide adipique [French]', 'FEMA Number 2011', 'Kyselina adipova [Czech]', 'Hexanedioate', 'NSC 7622', 'CCRIS 812', 'ADIPIC-DB ACID', 'HSDB 188', 'Hexanedioc acid', 'Adi-pure', 'UNII-76A0JE0FKJ', 'NSC-7622', 'EINECS 204-673-3', '76A0JE0FKJ', 'Adipic acid [NF]', 'BRN 1209788', 'INS NO.355', 'CHEBI:30832', 'AI3-03700', 'INS-355', 'E-355', 'Hexan-1,6-dicarboxylate', 'MFCD00004420', 'E355', 'INS No. 355', '1,6-HEXANE-DIOIC ACID', 'DTXSID7021605', 'NSC7622', 'EC 204-673-3', 'ADIPIC-1,6-13C2 ACID', '4-02-00-01956 (Beilstein Handbook Reference)', 'Adipic acid (NF)', 'NCGC00091345-01', 'hexane-1,6-dioic acid', 'E 355', 'ADIPIC ACID (II)', 'ADIPIC ACID [II]', 'ADIPIC ACID (MART.)', 'ADIPIC ACID [MART.]', 'Adipic acid; Hexanedioic acid', 'DTXCID301605', 'ADIPIC ACID (EP MONOGRAPH)', 'ADIPIC ACID [EP MONOGRAPH]', 'CAS-124-04-9', 'Adipinate', 'Adilac-tetten', 'Molten adipate', 'hexane dioic acid', '1,6-Hexanedioate', '0L1', 'ASAPIC', 'Adipic acid, 99%', 'INIPOL DS', 'Adipic acid, >=99%', 'ADIPIC ACID [MI]', 'WLN: QV4VQ', 'ADIPIC ACID [FCC]', 'bmse000424', 'ADIPIC ACID [FHFI]', 'ADIPIC ACID [HSDB]', 'ADIPIC ACID [INCI]', 'SCHEMBL4930', 'CHEMBL1157', 'NCIOpen2_001004', 'NCIOpen2_001222', 'HOOC-(CH2)4-COOH', 'Adipic acid, >=99.5%', 'ADIPIC ACID [USP-RS]', 'ADIPIC ACID [WHO-DD]', 'BIDD:ER0342', 'Adipic acid, puriss., 99.8%', 'Pharmakon1600-01301012', 'Tox21_111118', 'Tox21_202161', 'Tox21_300344', 'BBL011615', 'LMFA01170048', 'NSC760121', 's3594', 'STL163338', 'AKOS000119031', 'Tox21_111118_1', 'CCG-230896', 'CS-W018238', 'HY-W017522', 'NSC-760121', 'NCGC00091345-02', 'NCGC00091345-03', 'NCGC00091345-04', 'NCGC00091345-05', 'NCGC00254389-01', 'NCGC00259710-01', 'AC-10343', 'BP-21150', 'BP-30248', 'A0161', 'Adipic acid, BioXtra, >=99.5% (HPLC)', 'Adipic acid, SAJ special grade, >=99.5%', 'NS00005309', 'EN300-18041', 'Adipic acid, Vetec(TM) reagent grade, >=99%', 'C06104', 'D08839', 'D70505', 'EC 432-790-1', 'AB00988898-01', 'AB00988898-03', 'Q357415', 'SR-01000944270', 'J-005034', 'J-519542', 'SR-01000944270-2', 'Z57127533', 'Adipic acid, certified reference material, TraceCERT(R)', 'F0001-0377', 'Adipic acid, European Pharmacopoeia (EP) Reference Standard', ""Flavor and Extract Manufacturers' Association Number 2011"", '1F1316F2-7A32-4339-8C2A-8CAA84696C95', 'Adipic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10', '847871-03-8', 'Hexanedioic-2,2,5,5-d4 acid', 'Neopentyl Glycol Flake', 'Adipic acid-[13C6]', '1, 6-Hexanedioic Acid', 'Hexanedioic Acid, Butanedicarboxylic Acid', 'FT-0606810', 'adipic acid', 'Adipic acid', '124-04-9']"	146.057909	0.716	negative	mcebio	pluskal_mce_1D3_I22_id
XXRCUYVCPSWGCC-UHFFFAOYSA-N	XXRCUYVCPSWGCC	CCOC(=O)C(C)=O	CCOC(=O)C(C)=O	ETHYL PYRUVATE	['ETHYL PYRUVATE', 'Ethyl 2-oxopropanoate', '617-35-6', 'Ethyl 2-oxopropionate', 'Pyruvic acid, ethyl ester', 'Propanoic acid, 2-oxo-, ethyl ester', 'PYRUVIC ACID ETHYL ESTER', 'Ethyl pyroracemate', 'Ethyl acetylformate', 'FEMA No. 2457', 'CTI-01', 'Ethyl alpha-ketopropionate', 'ethylpyruvate', '2-Oxo-propionic acid ethyl ester', '2-oxopropanoic acid ethyl ester', 'Ethyl methylglyoxylate', 'NSC-48386', 'PyruvicAcid-13CEthylEster', '2-oxopropionic acid ethyl ester', '03O98E01OB', 'MFCD00009123', 'ETHYL PYRUVATE (3,3,3-D3)', 'Ethyl pyruvate (natural)', 'CCRIS 4651', 'EINECS 210-511-2', 'NSC 48386', 'UNII-03O98E01OB', 'AI3-05636', 'ethyl-2-oxopropanoate', 'ethyl 2-oxo-propionate', 'Ethyl pyruvate, 98%', 'Ethyl pyruvate, >=97%', 'SCHEMBL25538', 'ETHYL PYRUVATE [FHFI]', 'ETHYL PYRUVATE [INCI]', 'ethyl 2-oxidanylidenepropanoate', 'CHEMBL173373', 'Ethyl pyruvate, >=97%, FG', 'DTXSID2060674', 'FEMA 2457', 'CHEBI:173421', 'Pyruvic acid, ethyl ester (8CI)', 'Ethyl pyruvate, analytical standard', 'AMY40824', 'HY-Y1362', 'NSC48386', 's6243', 'AKOS000119054', 'PYRUVIC ACID ETHYL ESTER [MI]', 'DB05869', 'Ethyl pyruvate, natural, >=95%, FG', 'CS-0017821', 'FT-0625792', 'FT-0674254', 'NS00022514', 'P0891', 'EN300-18982', 'D72526', 'E-8500', 'A833398', 'Q15632706', 'F0001-1639', 'Z104472090', '9X7', 'Ethyl pyruvate-1-[13C]', 'Ethyl pyruvate-2-[13C]', 'Ethyl pyruvate-3-[13C]', 'BBL027737', 'STK802375', 'Ethyl 2-oxopropanoate, Ethyl 2-oxopropionate, Ethyl acetylformate, Ethyl alpha-ketopropionate, Ethyl pyroracemate', 'ETHYL PYRUVATE', 'Ethyl pyruvate', '617-35-6']	116.047344	0.1385	missing	mcebio	pluskal_mce_1D3_I22_id
CVHZOJJKTDOEJC-UHFFFAOYSA-N	CVHZOJJKTDOEJC	O=C1NS(=O)(=O)c2ccccc12	O=C1NS(=O)(=O)c2ccccc12	saccharin	['saccharin', '81-07-2', 'o-Benzoic sulfimide', 'o-Sulfobenzimide', 'Saccharine', 'Saccharimide', 'Benzosulfimide', 'Benzoic sulfimide', 'Garantose', 'o-Benzosulfimide', 'Benzosulphimide', 'Saccharinol', 'Saccharinose', 'Gluside', 'Saccharin insoluble', 'Benzosulfinide', 'Hermesetas', 'Saccharol', 'Glucid', 'Sweeta', 'Benzoic sulphimide', 'Kandiset', 'Sacarina', 'Sucrette', 'Zaharina', 'Sykose', 'Saxin', 'Saccharin acid', 'o-Benzoyl sulfimide', 'Sucre edulcor', '1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide', 'Benzo-2-sulphimide', 'Benzoylsulfonic Imide', 'o-Benzosulphimide', 'Insoluble saccharin', '1,2-Benzisothiazol-3(2H)-one 1,1-dioxide', 'Natreen', 'Sacharin', 'o-Benzoic sulphimide', 'o-Benzoyl sulphimide', 'o-Sulfobenzoic acid imide', '2-Sulphobenzoic imide', '2,3-Dihydro-3-oxobenzisosulfonazole', '550 Saccharine', 'Anhydro-o-sulfaminebenzoic acid', 'Benzo[d]isothiazol-3(2H)-one 1,1-dioxide', 'Benzoic acid sulfimide', '1,2-Dihydro-2-ketobenzisosulfonazole', '3-Benzisothiazolinone 1,1-dioxide', 'Benzosulfimide, O-', 'Rcra waste number U202', 'Sulfobenzimide, O-', '3-Hydroxybenzisothiazole S,S-dioxide', 'Saccharinum', '2,3-Dihydro-3-oxobenzisosulphonazole', '1,2-Dihydro-2-ketobenzisosulphonazole', 'Benzo-sulphinide', '1,2-Benzisothiazolin-3-one 1,1-dioxide', '3-Hydroxybenzisothiazole-S,S-dioxide', '2-Sulfobenzoic acid imide', 'Saccharin, insoluble', '1,1-dioxo-1,2-benzothiazol-3-one', 'SACCHARIN SODIUM', 'HSDB 669', 'Syncal', 'DTXSID5021251', 'o-Benzoic acid sulfimide', '1,2-Benzisothiazolin-3-one, 1,1-dioxide', 'UNII-FST467XS7D', 'NSC 5349', 'NSC 5731', 'NSC-5349', 'EINECS 201-321-0', 'FST467XS7D', 'Cristallose', 'Crystallose', 'Kristallose', 'Willosetten', 'Madhurin', 'Sucromat', 'Sodium saccharin', 'INS NO.954(I)', 'CHEBI:32111', 'Saccharin soluble', 'Sodium saccharide', 'Sodium saccharine', 'Soluble saccharin', 'AI3-38107', 'Saccharine soluble', 'INS-954(I)', 'Sodium saccharinate', 'Saccharin, sodium salt', 'E-954(I)', 'Sodium o-benzosulfimide', '1,1-Dioxide-1,2-benzisothiazolin-3-one', 'CHEMBL310671', 'DTXCID401251', '1,1-Dioxo-1,2-benzisothiazol-3(2H)-one', 'o-Sulfonbenzoic acid imide sodium salt', 'EC 201-321-0', '1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one', '1,1-Diox-1,2-benzisothiazol-3-one', '2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide', 'NCGC00094918-03', 'E954', 'SACCHARIN (II)', 'SACCHARIN [II]', 'Saccharin, soluble', '1,2-Benzisothiazoline-3-one 1,1-dioxide', 'SACCHARIN (IARC)', 'SACCHARIN [IARC]', '1,1-Dioxide-1,2-benzisothiazol-3(2H)-one', 'SACCHARIN (MART.)', 'SACCHARIN [MART.]', 'SACCHARIN (USP-RS)', 'SACCHARIN [USP-RS]', '128-44-9', 'Sacharin [Czech]', 'Saccharin [USAN]', '2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione', '2,3-Dihydro-1,2-benzoisothiazol-3-one-1,1-dioxide', 'Artificial sweetening substanz gendorf 450', 'SACCHARIN (EP MONOGRAPH)', 'SACCHARIN [EP MONOGRAPH]', 'Sodium 1,2 benzisothiazolin-3-one 1,1-dioxide', 'CAS-81-07-2', 'Saccharin [NF]', 'NSC4867', 'NSC5731', 'LSA', 'Tolunene-2-sulfonamide', '1,1-Dioxo-1,2-dihydro-benzo(d)isothiazol-3-one', 'RCRA waste no. U202', 'Glycophenol', 'Neosaccharin', 'SR-01000389315', '1,2-Benzothiazol-3(2H)-one 1,1-dioxide', 'ulfonylurea TP3', 'Benzo-2-sulfiide', 'O-Benzoylsulfimide', '2-Sulfobenzoicimide', 'M07 (saccharin)', 'O-Sulfobenzoic imide', 'Sweeta (TN)', 'o-sulphobenzoic imide', '2-Sulfobenzoic imide', 'Oxasulfuron metabolite', 'Spectrum_000213', 'Saccharin, >=98%', 'Saccharin, >=99%', 'SACCHARIN [FCC]', 'SACCHARIN [JAN]', 'SACCHARIN [MI]', 'SACCHARIN [HSDB]', 'SACCHARIN [INCI]', 'Saccharin (JP15/NF)', 'Saccharin (JP17/NF)', 'Spectrum2_001432', 'Spectrum3_001475', 'Spectrum4_000449', 'Spectrum5_001181', 'SACCHARIN [VANDF]', '1,2-benzisothiazol-3(2H)-one-1,1-dioxide', 'SACCHARINUM [HPUS]', 'WLN: T56 BSWMVJ', 'SACCHARIN [WHO-DD]', 'SCHEMBL3816', 'Saccharin, puriss., 98%', 'NCIOpen2_005140', 'NCIOpen2_005180', 'Saccharin (IN-00581)', 'BSPBio_003029', 'KBioGR_000838', 'KBioSS_000693', 'DivK1c_000164', 'SPECTRUM1501171', 'SPBio_001564', 'GTPL5432', 'BDBM29278', 'HMS500I06', 'KBio1_000164', 'KBio2_000693', 'KBio2_003261', 'KBio2_005829', 'KBio3_002529', 'NSC5349', '2q38', 'NINDS_000164', '1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one', 'HMS1921N03', 'HMS2092J09', 'Pharmakon1600-01501171', 'BCP29068', 'HY-Y0272', 'STR03759', '3-Benzisothiazolinone 1, 1-dioxide', 'o-Benzoic sulfimide;o-Sulfobenzimide', 'Tox21_111358', 'Tox21_201880', 'Tox21_302950', 'CCG-39011', 'MFCD00005866', 'NSC757878', 's4819', '2, 3-Dihydro-3-oxobenzisosulfonazole', '2,3-Dihydro-3-oxo-Benzisosulfonazole', 'AKOS000120481', 'AKOS017272711', 'Saccharin (only persons who manufacture are subject, no supplier notification)', 'Tox21_111358_1', '1, 2-Dihydro-2-ketobenzisosulfonazole', '1,2-Benzisothiazolinone, 1,1-Dioxide', 'DB12418', 'NSC-757878', 'IDI1_000164', '1.2-benzoisothiazole-3-on-1.1-dioxide', 'Benzisosulfonazole, 2,3-dihydro-3-oxo-', 'NCGC00094918-01', 'NCGC00094918-02', 'NCGC00094918-04', 'NCGC00094918-05', 'NCGC00094918-06', 'NCGC00094918-07', 'NCGC00094918-09', 'NCGC00256329-01', 'NCGC00259429-01', '1,2-benzisothiazoline-3-one-1,1-dioxide', '1.2 -benzoisothiazole-3-on 1.1-dioxide', 'SBI-0051671.P002', '1, 2-Benzisothiazolin-3-one 1,1-dioxide', '1,2-benzisothiazol-3(2H)-one,1,1-dioxide', 'B0004', 'CS-0013120', 'NS00007781', 'EN300-18624', 'D01085', 'D70140', '1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide', '3-keto-2H,3H-1,2-benzisothiazole 1,1-dioxide', 'AB00052233-04', 'AB00052233_05', '1,2-Benzo(d)isothiazol-3(2H)-one 1,1-dioxide', '2,3-dihydro-1??,2-benzothiazole-1,1,3-trione', 'Q191381', 'Saccharin (229 degrees C) Melting Point Standard', '1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole', '1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9CI', '2,3-dihydro-1,2-benzisothiazol-3-one-1,1-dioxide', '2,3-dihydro-3-oxo-1,2-benzisothiazol-1,1-dioxide', 'SR-01000389315-2', 'W-200289', '03AC8EC2-D02A-464C-A7C3-7CABD643CC1E', '2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione', 'BRD-K46493214-001-03-4', '1, 2-Benzisothiazolin-3-one, 1,1-dioxide, sodium salt', '1, 2-Benzothiazol-3(2H)-one 1,1-dioxide sodium salt', 'F0001-2092', 'Z256708526', '1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt', '1,1-dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one', 'Saccharin, European Pharmacopoeia (EP) Reference Standard', 'Mettler-Toledo Calibration substance ME 51143091, Saccharin', 'Saccharin, United States Pharmacopeia (USP) Reference Standard', 'Saccharin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9', 'Mettler-Toledo Calibration substance ME 51143091, Saccharin, traceable to primary standards (LGC)', 'Saccharin-13C6', '1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]-isothiazol-3-one', '1286479-01-3', 'Saccharin nitranion', 'BBL015343', 'STK803263', 'FT-0674493', 'FT-0674494', 'saccharin', 'Saccharin', '81-07-2']	182.999014	-0.0440199999999999	negative	mcebio	pluskal_mce_1D3_I22_id
JFJZZMVDLULRGK-URLMMPGGSA-O	JFJZZMVDLULRGK	COc1c2cc3c(c1)CCN(C)C3Cc1ccc(cc1)Oc1c(O)c(OC)cc3c1C(Cc1cc(c(O)cc1)O2)[N+](C)(C)CC3	COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)c(OC)cc3c1[C@@H](Cc1cc(c(O)cc1)O2)[N+](C)(C)CC3	tubocurarine	"['tubocurarine', 'd-Tubocurarine', 'Tubocurarine chloride', 'Tubocurarin', '(+)-Tubocurarine', 'Tubocurarinum', '57-95-4', 'Delacurarine', 'Tubarine', 'Isoquinoline alkaloid', 'Tubocurarine ion', 'Tubocurarine cation', 'CHEBI:9774', 'UNII-W9YXS298BM', 'W9YXS298BM', ""7',12'-Dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium"", 'HSDB 2152', 'Tubocurarine, (+)-', '(+)-Tubocurarine chloride', ""Tubocuraranium, 7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyl-"", 'Jexin', ""13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, (13aR,25aS)-"", ""13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, (13aR-(13aR*,25aS*))-"", '(+) Tubocurarine', '(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol', 'NCGC00163242-01', ""7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium"", 'TC9', 'Spectrum_001966', 'SpecPlus_000475', 'Spectrum2_001335', 'Spectrum3_001095', 'Spectrum4_001922', 'Spectrum5_000685', 'Epitope ID:174836', 'TUBOCURARINE [HSDB]', 'dimethoxy(trimethyl)[?]diol', 'TUBOCURARINE, ()-', 'TUBOCURARINE [VANDF]', 'BSPBio_002770', 'KBioGR_002264', 'KBioSS_002526', 'MLS003882581', 'DivK1c_006571', 'SCHEMBL121375', 'TUBOCURARINE [WHO-DD]', 'SPBio_001489', 'CHEMBL339427', 'GTPL2294', 'DTXSID0048393', 'KBio1_001515', 'KBio2_002518', 'KBio2_005086', 'KBio2_007654', 'KBio3_001990', 'JFJZZMVDLULRGK-URLMMPGGSA-O', 'HMS2089C06', 'BDBM50366799', 'PDSP1_001485', 'PDSP2_001469', 'DB01199', 'SDCCGMLS-0066631.P001', 'NCGC00163242-02', 'NCGC00178480-01', 'SMR002533646', 'SBI-0052455.P002', 'NS00006658', 'C07547', 'AB00053831-03', 'AB00053831_04', 'Q421268', 'SR-05000001878-4', 'BRD-K99621550-003-03-4', '(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaen-15-ium', ""13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-,(13ar,25a"", 'D-Tubocurarine chloride', '6989-98-6', ""13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-,(13aR,25aS)-"", 'D-Tubocurarine (chloride pentahydrate)', '(+)-Tubocurarine chloride pentahydrate', 'TUBOCURARINE CHLORIDE PENTAHYDRATE', 'Tubaine', 'd-Tubocurarine chloride pentahydrate', 'Tubarine pentahydrate', '(+)-Tubocurarine chloride hydrochloride pentahydrate', '900961Z8VR', 'NSC-757362', 'Tubocurarini chloridum', ""Tubocuraranium, 7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyl-, chloride, hydrochloride, pentahydrate"", 'Tubocurarine chloride (TN)', 'Tubocurarine chloride anhydrous', 'Tubocurarine chloride, anhydrous', '(11S,51R)-36,57-dihydroxy-16,56-dimethoxy-12,52,52-trimethyl-11,12,13,14,51,52,53,54-octahydro-2,6-dioxa-1(7,1),5(1,8)-diisoquinolina-3(1,3),7(1,4)-dibenzenacyclooctaphan-52-ium chloride hydrochloride pentahydrate', 'UNII-900961Z8VR', 'Prestwick_489', 'Tubocurarine chloride [USP:INN:BAN:JAN]', 'Tubocurarine, dichloride, pentahydrate, (+)-', 'Tubocurarine chloride (USP)', 'CHEMBL3989821', 'DTXSID20930274', 'C37H41ClN2O6.HCl.5H2O', 'm chloride hydrochloride pentahydrate', 'Tubocurarine chloride hydrate (JAN)', 'HB2050', 'MFCD00150157', 'TUBOCURARINE CHLORIDE [VANDF]', 'TUBOCURARINE CHLORIDE [MART.]', 'TUBOCURARINE CHLORIDE [USP-RS]', 'TUBOCURARINE CHLORIDE [WHO-IP]', 'Tubocurarine hydrochloride pentahydrate', 'NSC 757362', ""13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride, pentahydrate, (13aR,25aS)-"", 'MS-31399', 'TUBOCURARINE CHLORIDE [ORANGE BOOK]', 'HY-125901', 'CS-0102809', 'D-TUBOCURARINE DICHLORIDE PENTAHYDRATE', 'TUBOCURARINE CHLORIDE [USP MONOGRAPH]', 'TUBOCURARINI CHLORIDUM [WHO-IP LATIN]', 'D02207', 'D89247', 'tubocurarine chloride hydrochloride pentahydrate', 'Tubocurarine hydrochloride pentahydrate, >=97%', 'TUBOCURARINE CHLORIDE HYDROCHLORIDE HYDRATE', 'Q27271261', 'TUBOCURARINE CHLORIDE HYDROCHLORIDE HYDRATE [JAN]', '(+)-Tubocurarine chloride pentahydrate, >=97.0% (TLC)', '(+)-TUBOCURARINE CHLORIDE HYDROCHLORIDE, PENTAHYDRATE [WHO-IP]', 'Tubocurarine chloride, United States Pharmacopeia (USP) Reference Standard', ""(13aR,25aS)-2,3,13a,14,15,16,25,25a-Octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-13H-4,6:21,24-dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoliniu"", ""(13aR,25aS)-2,3,13a,14,15,16,25,25a-Octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-13H-4,6:21,24-dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium chloride hydrochloride pentahydrate"", '(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;pentahydrate;hydrochloride', 'tubocurarine', 'D-Tubocurarine (chloride pentahydrate)', '6989-98-6']"	609.295913	2.6734600000000004	positive	mcebio	pluskal_mce_1D3_I22_id
SGOIRFVFHAKUTI-LURJTMIESA-N	SGOIRFVFHAKUTI	CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	147127-19-3	['147127-19-3', '(S)-(((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid', '(S)-Tenofovir', '(S)-PMPA', '[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid', '({[(2S)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid', '(S)-9-(2-Phosphonylmethoxypropyl)adenine', 'Phosphonic acid, P-[[(1S)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', 'C9H14N5O4P', 'Phosphonic acid, (((1S)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-', 'MFCD21604708', 'Phosphonic acid, [[(1S)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', '(S)-TDF', 'CHEMBL483891', 'SCHEMBL2040329', 'AMY11188', '(S)-(((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonicacid', 'AKOS016844118', 'HY-W074930', 'AS-73240', '(s)-9-[2-(phosphonomethoxy)propyl]adenine', 'DB-214557', 'CS-0111892', 'O10188', 'EN300-7420358', 'J-008317', '[(1S)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid', '{[(2S)-1-(6-AMINOPURIN-9-YL)PROPAN-2-YL]OXY}METHYLPHOSPHONIC ACID', '(S)-GS 1278', '(S)-GS 1278; (S)-PMPA; (S)-TDF', '147127-19-3', '(S)-Tenofovir', '147127-19-3']	287.078341	-0.86023	both	mcebio	pluskal_mce_1D3_I22_id
VQMSRUREDGBWKT-UHFFFAOYSA-N	VQMSRUREDGBWKT	O=C(O)c1ccnc2ccccc12	O=C(O)c1ccnc2ccccc12	Quinoline-4-carboxylic acid	['Quinoline-4-carboxylic acid', '486-74-8', '4-Quinolinecarboxylic acid', '4-Carboxyquinoline', 'CINCHONINIC ACID', 'Cinchonic acid', 'USAF D-2', 'NSC 13138', 'MFCD00006782', 'W6V42SQ9E8', 'CHEMBL4435617', 'NSC-13138', '4-quinolinecarboxylate', '4-QuinolinecarboxylicAcid', 'EINECS 207-640-1', 'BRN 0005224', 'Cinchoninsaure', 'Maybridge1_002367', '4-QUINOLINIC ACID', 'quinoline4-carboxylic acid', '4-quinoline carboxylic acid', 'UNII-W6V42SQ9E8', 'Oprea1_466681', 'WLN: T66 BNJ EVQ', '5-22-03-00204 (Beilstein Handbook Reference)', 'DivK1c_001119', 'SCHEMBL228713', 'CHEBI:18311', 'HMS548D13', 'DTXSID20197567', '4-Quinolinecarboxylic acid, 97%', 'HY-Y0057', 'NSC13138', 'STR06438', 'BDBM50518656', 's6095', 'STK802543', 'N-QUINOLINE-4-CARBOXYLIC ACID', 'AKOS000270283', 'SB67877', 'SDCCGMLS-0065933.P001', 'CDS1_000079', 'NCGC00338192-01', 'AC-25671', 'SY021566', 'TS-02368', 'DB-002060', 'A7349', 'AM20061247', 'CS-0008340', 'NS00031814', 'Q0065', 'EN300-21700', 'C06414', 'AB01122702-03', 'AE-562/40181210', 'J-524193', 'Q27102986', 'F0001-1273', 'Z104509698', 'Quinoline-4-Carboxylicacid', 'ACT08451', 'ALBB-010275', 'FT-0602292', 'Cinchoninic acid (6CI,7CI,8CI); 4-Carboxyquinoline', 'Quinoline-4-carboxylic acid', 'NSC 13138', '486-74-8']	173.047678	1.4498699999999998	both	mcebio	pluskal_mce_1D3_I22_id
XSAYZAUNJMRRIR-UHFFFAOYSA-N	XSAYZAUNJMRRIR	CC(=O)c1cc2ccccc2cc1	CC(=O)c1cc2ccccc2cc1	2-Acetylnaphthalene	"['2-Acetylnaphthalene', '2-Acetonaphthone', '93-08-3', ""2'-Acetonaphthone"", '1-(naphthalen-2-yl)ethanone', 'Ethanone, 1-(2-naphthalenyl)-', 'Methyl 2-naphthyl ketone', 'Acetonaphthone', '1-(2-Naphthyl)ethanone', '2-Naphthyl methyl ketone', 'Methyl beta-naphthyl ketone', 'Oranger cyrstals', '1-naphthalen-2-ylethanone', 'beta-Acetonaphthone', 'beta-Acetonaphthalene', '1-(2-NAPHTHALENYL)ETHANONE', 'Oranger crystals', 'Ketone, methyl 2-naphthyl', 'Cetone D', '1-(Naphthyl)ethan-1-one', 'beta-Acetylnaphthalene', 'beta-Naphthyl methyl ketone', '.beta.-Acetonaphthone', 'FEMA No. 2723', '1-(naphthalen-2-yl)ethan-1-one', 'NSC 7658', '2-ACETYL NAPHTHALENE', 'Methyl .beta.-naphthyl ketone', '.beta.-Acetonaphthalene', '.beta.-Acetylnaphthalene', 'MFCD00004108', '1-naphthalen-2-yl-ethanone', '.beta.-Methyl naphthyl ketone', '.beta.-Naphthyl methyl ketone', '21D49LOP2T', 'DTXSID2041389', 'CHEBI:52364', 'NSC-7658', 'CCRIS 6558', 'EINECS 202-216-2', 'BRN 0774965', 'UNII-21D49LOP2T', 'AI3-00642', '2-acetylnaphthlene', '2-Acetonaphthanone', '2-acetyl napthalene', 'beta -acetonaphthone', '2-acetyl-naphthalene', 'beta -acetonaphthalene', 'beta -acetylnaphthalene', 'UNII-HGY15VJE1U', '2-Acetonaphthone, 99%', 'Methyl beta-naphthylketone', 'HGY15VJE1U', '1-(naphthalenyl)-ethanone', 'EC 202-216-2', '1-(2-Naphthyl)ethanone #', 'beta -methyl naphthyl ketone', 'beta -naphthyl methyl ketone', 'Methyl beta -naphthyl ketone', 'SCHEMBL43058', '1-(2-naphthalenyl)-ethanone', '1-(naphthalen-3-yl)ethanone', '4-07-00-01294 (Beilstein Handbook Reference)', 'BETA.-ACETYLNAPHTHALENE', 'WLN: L66J CV1', '2-ACETONAPHTHONE [INCI]', 'CHEMBL3183700', 'DTXCID0021389', 'NSC7658', 'AMY38256', 'CS-B1305', 'HY-Y1819', 'BETA.-NAPHTHYL METHYL KETONE', 'EINECS 215-594-9', 'Tox21_302186', 'STK370453', '2-Acetonaphthone, analytical standard', 'AKOS000119679', 'CAS-93-08-3', 's12359', 'NCGC00257541-01', 'AC-26572', 'AS-14446', 'METHYL BETA-NAPHTHYL KETONE [FCC]', 'PD158455', 'A0053', 'Methyl 2-naphthyl ketone 2-Acetylnaphthalene', 'NS00004934', 'EN300-20021', 'METHYL .BETA.-NAPHTHYL KETONE [FHFI]', 'Methyl beta-naphthyl ketone, >=99%, FCC, FG', 'A844438', 'AC-907/25014303', 'W-100256', 'methyl 2-naphthyl ketone;1-(2-Naphthyl)ethan-1-one;', 'Q27123397', 'F1995-0259', 'Z104476442', 'InChI=1/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H', '1333-52-4', 'FT-0610939', '2-Acetylnaphthalene', '2-Acetonaphthone', '93-08-3']"	170.073165	2.5592700000000006	missing	mcebio	pluskal_mce_1D3_I23_id
AKEUNCKRJATALU-UHFFFAOYSA-N	AKEUNCKRJATALU	O=C(O)c1c(O)cccc1O	O=C(O)c1c(O)cccc1O	2,6-DIHYDROXYBENZOIC ACID	['2,6-DIHYDROXYBENZOIC ACID', '303-07-1', 'gamma-Resorcylic acid', '2-Carboxyresorcinol', 'Benzoic acid, 2,6-dihydroxy-', '6-Hydroxysalicylic acid', '2,6-Resorcylic acid', '.gamma.-Resorcylic acid', '2,6-Dihydroxybenzoicacid', '2,6-dihydroxy benzoic acid', 'RSA5G6VRPV', 'MFCD00002462', '2,6-dihydroxy-benzoic acid', 'CHEBI:68465', 'NSC-49172', 'gamma-Resorcylsaeure', 'UNII-RSA5G6VRPV', 'EINECS 206-134-8', 'NSC 49172', '2,6-Dihydroxybenzoesaeure', 'BRN 2209755', '??resorcylic acid', '?-Resorcylic acid', '2,6-Dihydroxybenzoesaeure [IUPAC]', '2_6_dihydroxybenzoic_acid', 'Benzoic acid,6-dihydroxy-', '2,6-Dihydroxybenzoate, VII', '4-10-00-01456 (Beilstein Handbook Reference)', 'SCHEMBL224031', 'CHEMBL454808', '2-carboxy-1,3-dihydroxybenzene', 'DTXSID1059785', 'BDBM92712', '2,6-Dihydroxybenzoic acid, 98%', 'HY-Y0801', 'NSC49172', 'STR05041', 'AC8078', 'BBL011022', 's6031', 'STK802162', 'AKOS005622669', 'AC-7284', 'SY005481', 'DB-030809', '2,6-Dihydroxybenzoic acid (ACD/Name 4.0)', 'AM20050237', 'CS-0015783', 'NS00015127', 'R0011', 'EN300-75920', 'C21298', 'AE-562/42007307', 'BENZOIC ACID,2,6-DIHYDROXY  MFC7 H6 O4', 'Q-200213', 'Q4596804', 'Z1184885417', '2,6-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 98%', 'InChI=1/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11', 'Resorcinol-2-Carboxylic Acid', 'FT-0610667', '2,6-DIHYDROXYBENZOIC ACID', '2,6-Dihydroxybenzoic acid', '303-07-1']	154.026609	-0.18353	negative	mcebio	pluskal_mce_1D3_I23_id
LSBDFXRDZJMBSC-UHFFFAOYSA-N	LSBDFXRDZJMBSC	NC(=O)Cc1ccccc1	NC(=O)Cc1ccccc1	2-PHENYLACETAMIDE	['2-PHENYLACETAMIDE', '103-81-1', 'Benzeneacetamide', 'Phenylacetamide', 'alpha-Toluamide', 'Phenylacetic acid amide', 'alpha-Phenylacetamide', 'Acetamide, 2-phenyl-', 'Phenyl-beta-acetylamine', '2-phenyl-Acetamide', 'alpha-Toluimidic acid', '.alpha.-Toluamide', '.alpha.-Phenylacetamide', 'Phenyl-.beta.-acetylamine', 'CHEBI:16562', 'GNF-PF-1199', '.alpha.-Toluimidic acid', '5R219M9TJF', 'CHEMBL347645', 'NSC-1877', 'MFCD00059193', 'phenacetamide', 'NSC 1877', 'EINECS 203-147-0', 'UNII-5R219M9TJF', 'phenyl acetamide', 'AI3-19421', 'benzene-acetamide', 'phenylacetimidic acid', 'Acetamide, 2-phenyl', '(+)-benzeneacetamide', '(-)-benzeneacetamide', 'beta-Phenyl-acetylamine', 'BENZENEDIACETAMIDE', '(+/-)-benzeneacetamide', '(alpha-)2-Phenylacetamide', '2-Phenylacetamide(alpha-)', 'SCHEMBL25676', 'Phenylacetamide;alpha-Toluamide', 'DTXSID1059282', 'NSC1877', 'BCP10408', 'BDBM50226209', 's4440', '.ALPHA.-PHENYLACETAMIDE [MI]', 'AKOS001215073', 'CS-W018983', 'HY-W018197', 'AC-24581', 'PD155928', 'SY017094', 'DB-021492', 'A1882', 'NS00023262', 'P0120', 'EN300-15619', 'C02505', 'Q-200316', 'Q27101974', 'Z33546508', 'F1084-0941', '46AFC744-1FF7-4816-B1C1-7C9995F369E8', 'N-O-NITROPHENYLSULFENYL-L-PROLINEDI(CYCLOHEXYL)AMMONIUMSALT', 'InChI=1/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10', '2-phenyl acetamide', 'ACT04844', 'FT-0613318', '2-PHENYLACETAMIDE', '2-Phenylacetamide', '103-81-1']	135.068414	0.6596899999999999	missing	mcebio	pluskal_mce_1D3_I23_id
DGEZNRSVGBDHLK-UHFFFAOYSA-N	DGEZNRSVGBDHLK	c1cc2ccc3cccnc3c2nc1	c1cc2ccc3cccnc3c2nc1	1,10-phenanthroline	['1,10-phenanthroline', '66-71-7', 'o-phenanthroline', 'Phenanthroline', '4,5-diazaphenanthrene', '1,10-o-phenanthroline', 'orthophenanthroline', '2-phenanthroline', 'beta-phenanthroline', 'phen', '1,10-Phenanthroline anhydrous', '1,10-Fenanthrolin', '.beta.-Phenanthroline', 'MFCD00011678', '[1,10]phenanthroline', '1,10-Phenanthroline, Anhydrous', 'MLS000069797', 'CHEMBL415879', 'NSC 4265', 'DTXSID1025857', 'CHEBI:44975', 'W4X6ZO7939', 'NSC-4265', 'NSC203545', 'NSC-203545', 'NSC4265', 'SMR000058190', 'DTXCID405857', 'O-PHE', 'MLS002701886', 'CAS-66-71-7', 'PHN', '1,10-Fenanthrolin [Czech]', 'Activ-8', 'CCRIS 4855', 'EINECS 200-629-2', 'Phenanthroline, 1,10-', 'NSC 203545', 'phenantroline', 'UNII-W4X6ZO7939', 'Cyto5A5', '1,10-phenanthrolin', '1,10-phenantroline', '1,10-phenathroline', '1,10 phenanthroline', '1,10-Fenanthroline', '1.10-phenanthroline', '1,1 0-phenanthroline', 'Opera_ID_711', '[1,10]-Phenanthroline', 'Lopac-P-9375', 'PHENANTHROLINE, O-', 'Activ-8 in hexylene glycol', 'cid_1318', 'SCHEMBL8312', 'NCIStruc1_000192', 'NCIStruc2_000199', 'Lopac0_000985', 'O-PHENANTHROLINE [MI]', 'GTPL12425', 'WLN: T B666 CN NNJ', 'NCI4265', '1,10-Phenanthroline (anhydrous)', '1,10-Phenanthroline, >=99%', 'HMS2234D03', 'HMS3263E11', 'HMS3371F11', 'AMY25754', 'Tox21_201998', 'Tox21_303111', 'Tox21_500985', 'BDBM50092158', 'CCG-38059', 'NCGC00013043', 's6830', 'AKOS000281773', 'AC-3314', 'CS-W004544', 'DB02365', 'HY-W004544', 'LP00985', 'SDCCGSBI-0050958.P003', 'NCGC00013043-02', 'NCGC00013043-03', 'NCGC00013043-04', 'NCGC00013043-05', 'NCGC00013043-06', 'NCGC00013043-07', 'NCGC00013043-08', 'NCGC00013043-09', 'NCGC00013043-10', 'NCGC00013043-13', 'NCGC00091201-01', 'NCGC00091201-02', 'NCGC00091201-03', 'NCGC00091201-04', 'NCGC00257123-01', 'NCGC00259547-01', 'NCGC00261670-01', 'AC-18353', 'AS-14043', 'NCI60_003976', 'SY004548', 'EU-0100985', 'FT-0606035', 'FT-0660636', 'NS00010855', 'P0221', 'P0879', 'P1826', 'P2099', 'EN300-35040', 'C00604', 'O10332', 'P 9375', 'A835532', 'AA-860/25004133', 'Q416005', 'SR-01000076093', 'CU-00000000156-1', 'doi:10.14272/DGEZNRSVGBDHLK-UHFFFAOYSA-N.1', 'J-610043', 'SR-01000076093-1', 'W-104740', 'F3377-1129', 'Titration solution for quantitative analysis of butyllithium', '1,10-Phenanthroline in combination with isoniazid and rifampicin', 'InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8', '1,10  CPhenanthroline anhydrous', 'STL069281', 'DB-013750', '5144-89-8', 'o-Phenanthroline (monohydrate)', '1,10-Phenanthroline hydrate', '1,10-Phenanthroline monohydrate', 'o-Phenanthroline monohydrate', '1,10-PHENANTHROLINE, MONOHYDRATE', 'MFCD00149973', '4,5-Phenanthroline monohydrate', '1, 10-Phenanthroline Monohydrate', '1,10-phenanthroline;hydrate', 'phenanthroline monohydrate', 'KSX215X00E', '1,10-Phenanthroline (monohydrate)', '1,10-Phenanthroline monohydrate, 99%', 'UNII-KSX215X00E', 'AI3-22011', '1,10-phenanthroline-hydrate', 'SCHEMBL44857', 'SCHEMBL3790396', '1.10-phenanthroline monohydrate', 'CHEMBL1255788', 'DTXSID6075302', 'AMY25697', 'CS-D1678', 'HY-Y1841', 'STR02839', 's5543', '1,10-Phenanthroline monohydrate, ACS', 'AKOS015855274', 'CCG-266573', 'FS-2554', 'O-PHENANTHROLINE MONOHYDRATE [MI]', 'SY001881', '1,10-Phenanthroline monohydrate ACS grade', 'DB-027292', 'FT-0606036', 'FT-0606037', '1,10-Phenanthroline monohydrate, ACS reagent', 'EN300-37051', '1,10-Phenanthroline monohydrate, reagent grade', '1,10-PHENANTHROLINE, HYDRATE (1:1)', 'A828597', '1,10-Phenanthroline monohydrate, ACS reagent, 99%', 'J-200130', 'J-610049', 'Q20820546', '1, 10-Phenanthroline monohydrate;Phenanthroline monohydrate', '1,10-Phenanthroline monohydrate, Vetec(TM) reagent grade', '1,10-Phenanthroline monohydrate, JIS special grade, >=99.0%', '1,10-Phenanthroline monohydrate, for the spectrophotometric determination of Fe, Pd, V, >=99.0%', '1,10-phenanthroline', 'o-Phenanthroline (monohydrate)', '5144-89-8']	180.068748	1.92616	positive	mcebio	pluskal_mce_1D3_I23_id
IMQLKJBTEOYOSI-UHFFFAOYSA-N	IMQLKJBTEOYOSI	O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	Phytic acid	['Phytic acid', '83-86-3', 'Fytic acid', 'Phytate', 'Inositol hexaphosphate', 'Alkalovert', 'myo-inositol hexakisphosphate', 'myo-Inositol hexaphosphate', 'Alkovert', 'Phytine', 'Acide fytique', 'Acidum fyticum', 'Acido fitico', 'Exfoderm', 'myo-Inositol, hexakis(dihydrogen phosphate)', 'myo-Inosistol hexakisphosphate', 'inositol hexakisphosphate', '(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate', 'Inositol hexaphosphoric acid', 'CCRIS 4513', 'inositolhexaphosphoric acid', 'myo-inositol hexakis(dihydrogen phosphate)', 'Dermofeel pa-3', 'Saeure des phytins', 'Phytin', 'Fytic acid [INN]', '1D-myo-inositol hexakisphosphate', 'Inositol 1,2,3,4,5,6-hexakisphosphate', 'CHEBI:17401', 'Inosithexaphosphorsaeure', 'myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate)', 'NSC-269896', '7IGF0S7R8I', 'INOSITOL, HEXAKIS(DIHYDROGEN PHOSPHATE), myo-', 'IP6', 'myo-Inositol 1,2,3,4,5,6-hexakisphosphate', 'D-chiro inositol hexakisphosphate', 'D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate', '1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate', 'Phyton', 'NSC269896', 'Phytic acid (potassium)', 'Phyticacid', 'Saure des phytins', 'rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexakis(dihydrogen phosphate)', 'Saure des phytins [German]', 'Acide fytique [INN-French]', 'Acido fitico [INN-Spanish]', 'Acidum fyticum [INN-Latin]', 'IHP', 'Inosithexaphosphorsaure', 'Inosithexaphosphorsaure [German]', 'EINECS 201-506-6', 'meso-Inositol hexaphosphate', 'UNII-7IGF0S7R8I', 'Inositol hexakis(phosphate)', 'NSC 269896', 'myo-Inositol hexakis(phosphate)', 'hexasodium-phytate', 'Phytic Acid (~50% in water)', '1zsh', '(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(dihydrogen phosphate)', '1bq3', 'Hexakis(dihydrogen phosphate) myo-inositol', 'Phytic acid (dry powder)', 'PHYTIC ACID [MI]', 'Epitope ID:144992', 'Phytic Acid Potassium Salt', 'PHYTIC ACID [INCI]', 'FYTIC ACID [MART.]', 'SCHEMBL19249', 'FYTIC ACID [WHO-DD]', 'SCHEMBL136587', 'IP-6', 'SCHEMBL1681470', 'SCHEMBL1681701', 'SCHEMBL1682030', 'SCHEMBL9164308', 'SCHEMBL9741350', 'CHEMBL1233511', 'CHEMBL2005481', 'SCHEMBL12137150', 'SCHEMBL12138455', 'SCHEMBL12549553', 'SCHEMBL15374707', 'SCHEMBL17006482', 'diphosphoinositol tetrakisphosphate', 'DTXSID00861653', 'DTXSID40889331', 'CHEBI:187038', 'IMQLKJBTEOYOSI-OBXALCGXSA-N', 'HY-N0814', 'MFCD00082309', 's3793', 'AKOS015856604', 'AKOS015901448', 'AC-8037', 'CCG-270338', 'CS-6330', 'DB14981', 'D-myo-Inositol 1,2,3,4,5,6-Hexakisphosphate Sodium Salt Hydrate, Zea mays (>85% purity)', 'NCGC00483012-01', '33705-24-7', 'E391', 'FS-10465', 'NCI60_002200', 'NCI60_038627', 'PD006549', 'PD008378', 'PD054429', 'NS00007450', 'NS00122262', 'P0409', 'D-myo-Inositol-1,2,3,4,5,6-hexaphosphate', 'C01204', 'inositol polyphosphate, inositol hexakisphosphate', 'A840671', 'EN300-19650970', 'Q409679', 'SR-01000944523', 'Phytic Acid (ca. 50% in Water, ca. 1.1mol/L)', 'Q-201578', 'SR-01000944523-1', '{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid', 'cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]', 'Phosphoric acid mono-(2,3,4,5,6-pentakis-phosphonooxy-cyclohexyl) ester', '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]', '{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid', 'MYO-INOSITOL HEXAKISPHOSPHATE; INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE', 'MYO-INOSITOL, 1,2,3,4,5,6-HEXAKIS(DIHYDROGEN PHOSPHATE),60% IN WATER', 'rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexaylhexakis(dihydrogenphosphate)', '1,2,3,4,5,6-cyclohexanehexol, hexakis(dihydrogen phosphate), (1alpha,2alpha,3alpha,4beta,5alpha,6beta)-', 'Phytic Acid Powder', 'neo-Inositol hexaphosphate', 'scyllo-Inositol hexaphosphate', 'D-chiro-Inositol hexaphosphate', 'myo-inositol hexaphosphoric acid', 'Inositol Hexaphosporic Acid, Hexaphosphate', 'FT-0600486', 'FT-0689105', 'A14529', '129832-03-7', 'Phytic acid', 'Phytic acid (potassium)', '129832-03-7']	659.861371	-3.132600000000001	missing	mcebio	pluskal_mce_1D3_I23_id
YYMCYJLIYNNOMK-MEKDEQNOSA-N	YYMCYJLIYNNOMK	OC1CC2CCC(C1)N2	OC1C[C@H]2CC[C@@H](C1)N2	Nortropine	['Nortropine', '538-09-0', 'exo-8-Azabicyclo[3.2.1]octan-3-ol', '(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-ol', '501-33-7', '(1S,5R)-8-AZABICYCLO[3.2.1]OCTAN-3-OL', '(1r,5s)-8-azabicyclo[3.2.1]octan-3-ol', '(3-endo)-8-Azabicyclo[3.2.1]octan-3-ol', '8-Azabicyclo(3.2.1)octan-3-ol, endo-', 'Nortropidine, 2,3-dihydro-3-hydroxy-', '1alpha-H,5alpha-H-Nortropan-3alpha-ol', 'Nortropeno Hydrochloride', '(1R,3S,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-OL', 'NSC 72850', 'MFCD00047140', '1alphaH,5alphaH-Nortropan-3alpha-ol', 'Nortropan-3.beta.-ol', '1-alpha-H,5-alpha-H-Nortropan-3-alpha-ol', 'SCHEMBL1023891', 'SCHEMBL1023893', 'SCHEMBL20310206', 'YYMCYJLIYNNOMK-KVSKUHBBSA-N', 'YYMCYJLIYNNOMK-MEKDEQNOSA-N', 'DTXSID701318429', '8-Azabicyclo-3.2.1-octan-3-ol', 'AC-656', 'BBL102830', 'CCG-36431', 'STL556638', 'AKOS006344688', 'AKOS006349303', 'AKOS025310532', 'CS-W019387', 'HY-W018601', 'DS-16717', 'CS-0055140', 'EN300-131843', 'EN300-218694', 'P10202', 'A829777', 'J-500487', 'Nortropenol', 'Nortropine', 'Nortropine', '538-09-0']	127.099714	0.2616999999999999	positive	mcebio	pluskal_mce_1D3_I23_id
LWXFCZXRFBUOOR-UHFFFAOYSA-N	LWXFCZXRFBUOOR	O=C(O)c1c(O)cc(Cl)cc1	O=C(O)c1c(O)cc(Cl)cc1	4-Chlorosalicylic acid	['4-Chlorosalicylic acid', '5106-98-9', '4-Chloro-2-hydroxybenzoic acid', '4-chloro salicylic acid', 'Benzoic acid, 4-chloro-2-hydroxy-', '2-Hydroxy-4-chlorobenzoic acid', 'Salicylic acid, 4-chloro-', 'MFCD00002449', 'CHEMBL2228307', 'NSC-15816', '7I5GI51211', '4-Chlorosalicylicacid', '4-chloro-2-hydroxy-benzoic acid', 'UNII-7I5GI51211', '4-chloro-2-hydroxy benzoic acid', 'EINECS 225-829-7', 'NSC 15816', '4-chloro-salicylic acid', 'AI3-34238', 'P-CHLOROSALICYLIC ACID', 'SCHEMBL132175', '4-Chlorosalicylic acid, 93%', '4-chloro-2-hydroxobenzoic acid', 'DTXSID00199064', 'NSC15816', 'STR03450', 'BDBM50486235', 'CL8111', 's3691', 'AKOS000120613', 'AC-8709', 'CCG-266376', 'CS-W017583', 'FS-1525', 'HY-W016867', 'PD055465', 'SY013510', 'AM20060221', 'C1282', 'NS00008714', 'EN300-18326', 'A20210', 'W-105919', 'Q27268333', 'Z57901799', '4-Chloro-2-hydroxybenzoic acid;Carnitine Tararate;4-Chlorosalicylic acid', 'InChI=1/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11', 'ACT12172', 'FT-0618264', '4-Chloro-2-hydroxybenzoic acid, 4-chloro salicylic acid', '4-Chlorosalicylic acid', '4-Chlorosalicylic acid', '5106-98-9']	171.992722	1.22668	negative	mcebio	pluskal_mce_1D3_I23_id
RGHHSNMVTDWUBI-UHFFFAOYSA-N	RGHHSNMVTDWUBI	O=Cc1ccc(O)cc1	O=Cc1ccc(O)cc1	4-hydroxybenzaldehyde	['4-hydroxybenzaldehyde', 'p-Hydroxybenzaldehyde', '123-08-0', '4-Formylphenol', 'p-Formylphenol', 'Benzaldehyde, 4-hydroxy-', 'p-Oxybenzaldehyde', 'Parahydroxybenzaldehyde', '4-Hydroxy benzaldehyde', 'Benzaldehyde, p-hydroxy-', '4-HYDROXY-BENZALDEHYDE', 'USAF M-6', 'MFCD00006939', 'NSC 2127', 'p-Hydroxy-benzaldehyde', 'Para-Hydroxybenzaldehyde', '4-Hydroxybenzenecarbonal', '4-Hydroxybenzaldehyde-d5', 'CHEMBL14193', '65581-83-1', 'CHEBI:17597', 'NSC-2127', 'O1738X3Y38', '4-formyl phenol', 'EINECS 204-599-1', 'BRN 0471352', 'AI3-15366', 'CCRIS 8911', 'PARA-HYDROXY BENZALDEHYDE', '4-formyl-phenol', 'UNII-O1738X3Y38', '4hydroxybenzaldehyde', 'p-hydroxibezaldehyde', 'p-hydroxybenzaldehye', '4-Hydroxybenzaldehyde; Bisoprolol Fumarate Imp. S (EP); Bisoprolol Imp. S (EP); Bisoprolol Fumarate Impurity S; Bisoprolol Impurity S', '4-hydoxybenzaldehyde', '4-hydroxybenzaldehyd', '4-hydroxybezaldehyde', '4-Hydroxybenzaldehye', '4-hydroxibenzaldehyde', '4-hydroxylbenzaldehyde', 'p-hydroxy benzaldehyde', '4--hydroxybenzaldehyde', 'p-hydroxyl benzaldehyde', '4-hydroxyl benzaldehyde', '4-hydroxy- benzaldehyde', 'PYRILAMINE_met038', 'WLN: VHR DQ', 'bmse000259', 'bmse000582', 'bmse010005', 'SCHEMBL37193', '4-Hydroxybenzaldehyde, 98%', '4-08-00-00251 (Beilstein Handbook Reference)', 'BIDD:ER0339', 'p-Hydroxybenzaldehyde, Pract.', '4-Hydroxybenzaldehyde, >=97%', 'DTXSID8059552', 'FEMA NO. 3984', 'HYDROXYBENZALDEHYDE [INCI]', 'NSC2127', '1k03', 'P-HYDROXYBENZALDEHYDE [MI]', 'BCP26952', 'CS-D1179', 'HY-Y0313', 'STR00705', '4-HYDROXYBENZALDEHYDE [FHFI]', '4-Hydroxybenzaldehyde, >=97%, FG', 'BDBM50177411', 'BR1235', 's6008', 'STK188428', 'AKOS000119184', 'AC-2984', 'AM10667', 'DB03560', 'PS-3635', 'NCGC00188243-01', 'NCGC00188243-02', '4-Hydroxybenzaldehyde, analytical standard', 'BP-30158', 'SY003489', '4-Hydroxybenzaldehyde, >=95.0% (HPLC)', 'DB-003763', 'H0198', 'NS00014566', 'EN300-18030', 'A15180', 'C00633', 'H-3800', 'AB-131/40191192', 'BISOPROLOL FUMARATE IMPURITY S [EP IMPURITY]', 'Q1953888', '4-Hydroxybenzaldehyde, Vetec(TM) reagent grade, 95%', 'Z57127520', 'F2190-0635', 'InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9', 'p-Hydroxybenzaldehyde;4-Formylphenol;p-Formylphenol;Bisoprolol Fumarate EP Impurity S', '4-Hydroxy-benzaldehyde-1,2,3,4,5,6-13C6', '298704-22-0', '201595-48-4', 'ACT01156', 'FT-0631713', 'FT-0669408', '4-(Hydroxymethylene)-2,5-cyclohexadiene-1-one', '4-hydroxybenzaldehyde', 'p-Hydroxybenzaldehyde', '123-08-0']	122.036779	0.6875799999999999	negative	mcebio	pluskal_mce_1D3_I23_id
DQSHFKPKFISSNM-UHFFFAOYSA-N	DQSHFKPKFISSNM	Cc1nc2ccccc2o1	Cc1nc2ccccc2o1	2-Methylbenzoxazole	['2-Methylbenzoxazole', '95-21-6', '2-Methylbenzo[d]oxazole', '2-Methyl-1,3-benzoxazole', '2-Methylbenzoxazol', 'BENZOXAZOLE, 2-METHYL-', '2-methyl-benzoxazole', 'USAF EK-982', '2-Methyl-4,5-benzoxazole', 'Benzoxazole, methyl-', '2-methyl-benzooxazole', '2-Methyl-4,5-benzo-oxazole', 'MFCD00005771', 'Z0P021V3TI', 'NSC-3824', '92609-49-9', '2-Methylbenzoxazole, 99%', '2-Methylbenzoxazol [Czech]', 'NSC 3824', 'EINECS 202-399-9', 'UNII-Z0P021V3TI', '2-methyl benzoxazole', 'SCHEMBL129661', '2-Methyl-1,3-benzoxazole #', 'SCHEMBL11209434', '(Quinazolin-4-yloxy)-aceticacid', 'CHEBI:51603', 'WLN: T56 BN DOJ C1', 'DTXSID50870432', 'NSC3824', 'AC1636', 'AKOS000120967', 'DS-7378', 'HY-W038287', 'AC-19517', 'PD158366', 'SY048477', 'DB-057567', '2-METHYL-4,5-BENZO-OXAZOLE [FHFI]', 'CS-0095153', 'M0557', 'NS00012852', 'EN300-16572', 'W-100171', 'Q27122675', 'F0001-2269', 'InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H', 'FT-0613012', '2-Methylbenzoxazole', '2-Methylbenzoxazole', '95-21-6']	133.052764	1.65309	missing	mcebio	pluskal_mce_1D3_I23_id
BHCUWXACHAFFSK-UHFFFAOYSA-N	BHCUWXACHAFFSK	NCC(c1ccc(O)cc1)C1(O)CCCCC1	NCC(c1ccc(O)cc1)C1(O)CCCCC1	149289-29-2	['149289-29-2', 'Tridesmethylvenlafaxine', 'N,N,O-Tridesmethylvenlafaxine', '4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenol', 'D,L-N,N-Didesmethyl-O-desmethyl Venlafaxine', '1-[2-amino-1-(4-hydroxyphenyl)ethyl]cyclohexanol', '4-(2-amino-1-(1-hydroxycyclohexyl)ethyl)phenol', 'o-Desmethyl-N,N-didesmethylvenlafaxine', 'L00G2AX0BL', '1-(2-Amino-1-(4-hydroxyphenyl)ethyl)cyclohexanol', 'Phenol, 4-(2-amino-1-(1-hydroxycyclohexyl)ethyl)-', 'UNII-L00G2AX0BL', 'N,N,O-Tridesmethyl-venlafaxine', 'SCHEMBL1699450', 'DIDESMETHYL DESVENLAFAXINE', 'DTXSID201344201', 'ZFA28929', 'AKOS040759786', 'HY-W049735', 'DA-21622', 'MS-23362', 'CS-0103531', 'D76368', 'Q27282532', 'Wy-46965', 'FT-0760344', '149289-29-2', 'N,N,O-Tridesmethylvenlafaxine', '149289-29-2']	235.157229	1.61258	positive	mcebio	pluskal_mce_1D3_I24_id
JMZOMFYRADAWOG-UHFFFAOYSA-N	JMZOMFYRADAWOG	COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC	COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC	Bifendate	"['Bifendate', '73536-69-3', 'Bifendatatum', ""Dimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate"", '.alpha.-ddb', ""7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester"", 'methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate', 'Dimethyl dicarboxylate biphenyl', 'Diphenyl dimethyl bicarboxylate', 'MFCD01751431', '0G32E321W1', 'alpha-diphenyldicarboxylate', 'Bifendate,(S)', 'biphenyl dimethyl-dicarboxylate', 'diphenyl dimethyl dicarboxylate', 'CCRIS 7767', 'BRN 5461320', 'dimethyl diphenyl bicarboxylate', 'UNII-0G32E321W1', 'Bifendate, (R)-', 'Bifendate, (S)-', 'CE2LBA6CBR', ""Dimethyl 7,7'-dimethoxy-(4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylate"", ""Dimethyl-4,4'-dimethoxyl-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylate"", 'BIFENDATE [WHO-DD]', ""Dimethyl 4,4'-dimethoxy-5,6,5',6'-bis(methylenedioxy)biphenyl-2,2'-dicarboxylate"", 'PP685NHP9Z', 'SCHEMBL896166', 'CHEMBL105184', 'DTXSID40223736', 'BCP12613', 'BDBM50289527', 's4890', 'AKOS015895317', 'CCG-268865', 'CS-W019577', 'HY-W018791', 'SB67338', ""(4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester"", 'AS-13115', 'SY021274', 'B6112', 'FT-0602821', 'NS00116009', 'A866077', 'Q27236735', ""2,2'-Dimethoxycarbonyl-4,4'-dimethoxy-5,6,5',6'-bismethylenedioxybiphenyl"", ""Dimethyl 7,7'-dimethoxy-4,4'-bibenzo[d][1,3]dioxole-5,5'-dicarboxylate"", ""Dimethyl7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-,dimethyl ester"", ""DIMETHYL-4,4'-DIMETHOXY-5,6,5',6'-DIMETHYLENEDIOXYBIPHENYL-2,2'-DICARBOXYLATE"", ""(4,4'-BI-1,3-BENZODIOXOLE)-5,5'-DICARBOXYLIC ACID, 7,7'-DIMETHOXY-, 5,5'-DIMETHYL ESTER"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester, (4R)-"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester, (4S)-"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester, (R)-"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester, (S)-"", '111897-25-7', '111897-26-8', ""Dimethyl 7 pound not7'-dimethoxy-[4 pound not4'-bibenzo[d][1 pound not3]dioxole]-5 pound not5'-dicarboxylate"", 'Dimethyl 7,7 inverted exclamation mark -Dimethoxy-[4,4 inverted exclamation mark -bi-1,3-benzodioxole]-5,5 inverted exclamation mark -dicarboxylate', 'DDB', 'Bifendate', 'Bifendate', '73536-69-3']"	418.089997	-0.8624999999999985	missing	mcebio	pluskal_mce_1D3_I24_id
HXVTYMWVMVKVTF-UHFFFAOYSA-N	HXVTYMWVMVKVTF	COC(=O)Cc1ccc(C(C)(C)C)cc1	COC(=O)Cc1ccc(C(C)(C)C)cc1	3549-23-3	['3549-23-3', 'Methyl p-tert-butylphenylacetate', 'Methyl 4-tert-butylphenylacetate', 'Methyl 2-(4-(tert-butyl)phenyl)acetate', 'methyl 2-(4-tert-butylphenyl)acetate', '4-tert-Butylphenylacetic acid methyl ester', 'Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester', 'FEMA No. 2690', 'Acetic acid, (p-tert-butylphenyl)-, methyl ester', '8A4H5QO9OJ', 'Methyl 4-(1,1-dimethylethyl)benzeneacetate', 'MFCD00051913', 'UNII-8A4H5QO9OJ', 'EINECS 222-602-4', 'methyl p-t-butylphenylacetate', 'Methyl 4-t-butylphenylacetate', 'SCHEMBL846548', 'DTXSID0063070', 'FEMA 2690', 'methyl p-tert-butyl phenylacetate', 's6037', 'methyl-2-(4-tert-butylphenyl)acetate', 'AKOS000295886', 'Methyl (4-tert-butylphenyl)acetate #', 'CS-W019287', 'HY-W018501', 'Methyl2-(4-(tert-butyl)phenyl)acetate', 'METHYL 4-TERT-BUTYLBENZENEACETATE', 'AS-14809', 'SY015965', '4-tertbutylphenyl acetic acid methyl ester', '4-tert-butylphenyl acetic acid methyl ester', 'NS00022088', 'Methyl p-tert-butylphenylacetate, >=95%, FG', 'METHYL P-TERT-BUTYLPHENYLACETATE [FHFI]', 'O11850', 'A822836', '(4-TERT-BUTYLPHENYL)ACETIC ACID METHYL ESTER', 'Methyl p-tert-butylphenylacetate, analytical standard', 'Q27270082', 'F0001-1026', 'InChI=1/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H', 'methyl butyl phenyl acetate', '4-tert-Butylbenzeneacetic acid methyl ester', 'FT-0619513', 'FT-0628661', '3549-23-3', 'Methyl p-tert-butylphenylacetate', '3549-23-3']	206.13068	2.590180000000001	missing	mcebio	pluskal_mce_1D3_I24_id
SXZYCXMUPBBULW-SKNVOMKLSA-N	SXZYCXMUPBBULW	O=C1OC(C(O)CO)C(O)C1O	O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O	1128-23-0	['1128-23-0', 'L-Gulono-1,4-lactone', 'L-Gulonolactone', '(3S,4R,5R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxydihydrofuran-2(3H)-one', 'gamma-Gulonolactone', 'L-Gulono-gamma-lactone', 'L-Gulonic gamma-lactone', 'L(+)-Gulonic acid gaMMa-lactone', 'L-Gulonic acid gamma-lactone', 'L-(+)-Gulonic Acid gamma-Lactone', 'L-GULONIC-gamma-LACTONE', 'L-(+)-Gulono-1,4-lactone', '(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one', '56830VTX9G', 'MFCD00064331', 'L-Gulonic acid |A-lactone', 'l-Gulonic acid, gamma-lactone', 'UNII-56830VTX9G', 'L-Gulonic acid g-lactone', 'Gulonic acid-1,4-lactone', 'Reduced ascorbate', 'l-Gulonic acid, .gamma.-lactone', 'Reduced ascorbic acid', 'bmse000235', 'L-Gulonic acid, g-lactone', '.GAMMA.-GULONOLACTONE', 'SCHEMBL418680', 'CHEBI:17587', 'DTXSID00331407', 'L-GULONO-.GAMMA.-LACTONE', 'SXZYCXMUPBBULW-SKNVOMKLSA-N', 'L-Gulonic acid gamma-lactone, 95%', 's6182', 'AKOS015901191', 'CS-W017344', 'DS-3671', 'HY-W016628', 'L-(+)-GLUTONIC ACID GAMMA-LACTONE', 'G0235', 'L-(+)-GULONIC ACID .GAMMA.-LACTONE', 'NS00074194', 'C01040', 'A894520', 'Q27102468', '10CD678E-3FFC-46B6-8CF7-9AC5D196AE46', '(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one', 'WURCS=2.0/1,1,0/[A1121h_1-4]/1/', '1128-23-0', 'L-Gulono-1,4-lactone', '1128-23-0']	178.047738	-3.0132	negative	mcebio	pluskal_mce_1D3_I24_id
DKMROQRQHGEIOW-UHFFFAOYSA-N	DKMROQRQHGEIOW	CCOC(=O)CCC(=O)OCC	CCOC(=O)CCC(=O)OCC	DIETHYL SUCCINATE	['DIETHYL SUCCINATE', '123-25-1', 'Diethyl butanedioate', 'Ethyl succinate', 'Butanedioic acid, diethyl ester', 'Succinic acid diethyl ester', '1,4-diethyl butanedioate', 'Succinic acid, diethyl ester', 'DIETHYLSUCCINATE', 'Butanedioic acid, 1,4-diethyl ester', 'Diethyl ethanedicarboxylate', 'FEMA No. 2377', 'MFCD00009208', 'Diethylester kyseliny jantarove', 'ELP55C13DR', 'DTXSID2038732', 'Diethyl ester of butanedioic acid', 'NSC-8875', '68989-32-2', 'NSC 8875', 'EINECS 204-612-0', 'UNII-ELP55C13DR', 'Succinic acid-diethyl ester', 'Diethylester kyseliny jantarove [Czech]', 'BRN 0907645', 'butanedioic acid diethyl ester', 'AI3-00682', 'Diethyl butanoate', 'Diethyl succinate, 98%', 'SCHEMBL22780', 'WLN: 2OV2VO2', '4-02-00-01914 (Beilstein Handbook Reference)', 'CHEMBL369243', 'DIETHYL SUCCINATE [FCC]', 'DIETHYL SUCCINATE [FHFI]', 'DIETHYL SUCCINATE [INCI]', 'DTXCID0018732', 'NSC8875', 'CHEBI:169507', 'HY-Y0836', 'Tox21_300286', 's6209', 'STL194305', 'Diethyl succinate, analytical standard', 'AKOS000269055', 'DS-7133', 'Diethyl succinate, >=99%, FCC, FG', 'NCGC00247986-01', 'NCGC00253946-01', 'SUCCINIC ACID DIETHYL ESTER [MI]', 'CAS-123-25-1', 'Diethyl succinate, natural, >=99%, FG', 'Diethyl succinate, ReagentPlus(R), 99%', 'SY011286', 'CS-0015811', 'NS00012226', 'EN300-18004', 'F70092', 'Diethyl succinate, Vetec(TM) reagent grade, 98%', 'Q-100106', 'Q1978959', 'Z57127474', 'F0001-0363', 'InChI=1/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H', 'Succinic acid diethyl', 'Diethylsuccinate (DES)', 'FT-0653029', 'DIETHYL SUCCINATE', 'Diethyl succinate', '123-25-1']	174.089209	0.8927999999999999	missing	mcebio	pluskal_mce_1D3_I24_id
DOIRQSBPFJWKBE-UHFFFAOYSA-N	DOIRQSBPFJWKBE	CCCCOC(=O)c1ccccc1C(=O)OCCCC	CCCCOC(=O)c1ccccc1C(=O)OCCCC	dibutyl phthalate	['dibutyl phthalate', '84-74-2', 'Di-n-butyl phthalate', 'n-Butyl phthalate', 'Butyl phthalate', 'Genoplast B', 'Palatinol C', 'Celluflex DPB', 'DIBUTYLPHTHALATE', 'Unimoll DB', 'Staflex DBP', 'Elaol', 'Ergoplast FDB', 'Witcizer 300', 'Kodaflex DBP', 'Dibutyl 1,2-benzenedicarboxylate', 'Hexaplas M/B', 'Dibutyl-o-phthalate', 'Phthalic acid dibutyl ester', 'dibutyl benzene-1,2-dicarboxylate', '1,2-Benzenedicarboxylic acid, dibutyl ester', 'DBP (ester)', 'dibutyl-phthalate', 'N-Butylphthalate', 'Ersoplast FDA', 'Uniflex DBP', 'Hatcol DBP', 'Phthalate, di-n-butyl', 'Dibutyl o-phthalate', 'RC Plasticizer DBP', 'Phthalic acid, dibutyl ester', 'Benzene-o-dicarboxylic acid di-n-butyl ester', 'o-Benzenedicarboxylic acid, dibutyl ester', 'Phthalate, dibutyl-', 'RCRA waste number U069', 'nutyl phthalate', 'Caswell No. 292', 'Monocizer dbp', 'Plasthall dbp', 'Vestinol c', 'Hatco dbp', 'Phthalate, Butyl', 'PX 104', 'Phthalic acid di-n-butyl ester', 'Phthalate, Dibutyl', 'Ruifeng vp 201', 'Corflex 440', 'NSC 6370', 'Di n Butyl Phthalate', 'ortho-Dibutyl phthalate', 'Yh-1bd2', 'CCRIS 2676', 'HSDB 922', 'Di-n-butylorthophthalate', 'Di-n-butylester kyseliny ftalove', 'DTXSID2021781', 'CHEBI:34687', 'Dibutyl-1,2-benzenedicarboxylate', 'Dibutylphthatlate', 'Palatinol DBP', 'NSC-6370', 'EINECS 201-557-4', 'di-n-butyl phthalate (DBuP)', 'EPA Pesticide Chemical Code 028001', 'UNII-2286E5R2KE', 'BRN 1914064', 'Morflex 240', 'o-Benzenedicarboxylic acid dibutyl ester', 'Uniplex 150', '1,2-Benzenedicarboxylic acid dibutyl ester', 'Vp-201', '2286E5R2KE', 'AI-3-00283', 'Benzenedicarboxylic acid dibutyl ester', 'CHEMBL272485', 'DTXCID301781', 'Benzene-o-dicarboxylic acid, di-n-butyl ester', 'NSC6370', 'EC 201-557-4', '1,2-Benzenedicarboxylic acid, 1,2-dibutyl ester', 'MFCD00009441', '1,2-dibutyl benzene-1,2-dicarboxylate', 'Dibutyl ester of 1,2-benzenedicarboxylic acid', 'DIBUTYL PHTHALATE (II)', 'DIBUTYL PHTHALATE [II]', 'DIBUTYL PHTHALATE (MART.)', 'DIBUTYL PHTHALATE [MART.]', 'DIBUTYL PHTHALATE (USP-RS)', 'DIBUTYL PHTHALATE [USP-RS]', 'dibutyl phthalate (DBP)', 'CAS-84-74-2', 'DIBUTYL PHTHALATE (EP MONOGRAPH)', 'DIBUTYL PHTHALATE [EP MONOGRAPH]', 'RAPIDCELLtrade markP', 'Dibutyl phthalate [NF]', 'SR-05000001549', 'RCRA waste no. U069', 'Di-n-butylester kyseliny ftalove [Czech]', 'Bufa', 'Phthalic acid, bis-butyl ester', 'Ergoplast FOB', 'Synolate MD', 'Bisoflex DBP', 'Induflex DBP', 'Mollan B', 'Dibutyll phthalate', 'Ersoplast FDA.', 'Dibutyl 1,2-benzene-dicarboxylate', 'Hatcp DBP', 'phthalsauredibutylester', 'Benzenedicarboxylic acid, dibutyl ester', 'Ftalato di n-butanolo', 'Bis-N-butyl phthalate', 'Sicol 140', 'Spectrum_001975', 'Di(1-butyl) phthalate', 'Phthalsaeure dibutylester', 'SpecPlus_000628', 'Dibutyl phthalate, 99%', 'Spectrum3_000874', 'Spectrum4_000714', 'Spectrum5_002068', 'WITICIZER 300', 'Epitope ID:138714', 'WLN: 4OVR BVO2', 'Dibutyl phthalate, >=99%', 'SCHEMBL24051', 'BSPBio_002547', 'KBioGR_001267', 'KBioSS_002541', 'R!C. PLASTICIZER DBP', 'SPECTRUM330086', 'MLS002177802', 'BIDD:ER0641', 'DivK1c_006724', 'DIBUTYL PHTHALATE [MI]', 'GTPL6295', 'DIBUTYL PHTHALATE [HSDB]', 'DIBUTYL PHTHALATE [INCI]', 'KBio1_001668', 'KBio2_002532', 'KBio2_005100', 'KBio2_007668', 'KBio3_002047', 'BUTYL PHTHALATE [WHO-DD]', 'Dibutyl phthalate, AR, >=99%', 'Dibutyl phthalate, LR, >=98%', 'Dibutyl 1, 2-benzenedicarboxylate', 'Dibutyl-1,2-benzene-dicarboxylate', 'HMS2091E09', 'HMS3041E18', 'Pharmakon1600-00330086', 'BCP24796', 'HY-Y0304', 'Benzol-1,2-dicarbonsauredibutylester', 'Dibutyl phthalate, Selectophore(TM)', 'Tox21_201729', 'Tox21_300980', 'BBL011532', 'BDBM50371946', 'NSC755894', 'STL146650', 'AKOS005720807', 'Di(n-butyl) 1,2-benzenedicarboxylate', 'CCG-230933', 'DB13716', 'NSC-755894', 'USEPA/OPP Pesticide Code: 028001', 'NCGC00090769-01', 'NCGC00090769-02', 'NCGC00090769-03', 'NCGC00090769-04', 'NCGC00090769-05', 'NCGC00090769-06', 'NCGC00090769-07', 'NCGC00090769-08', 'NCGC00090769-09', 'NCGC00254882-01', 'NCGC00259278-01', 'SMR000777923', 'SBI-0052568.P002', 'CS-0013564', 'Dibutyl phthalate, ReagentPlus(R), >=99%', 'NS00010095', 'P0292', 'S5377', 'EN300-77394', '1,2 Benzenedicarboxylic acid, di-n-butyl ester', 'Dibutyl phthalate, SAJ special grade, >=98.0%', '1,2 Benzenedicarboxylic acid, bis(n-butyl) ester', 'Q415612', 'J-503795', 'SR-05000001549-1', 'SR-05000001549-3', 'BRD-K73477617-001-01-0', 'BRD-K73477617-001-04-4', 'Dibutyl phthalate, PESTANAL(R), analytical standard', 'F0001-2134', 'Z277540112', 'Dibutyl phthalate, certified reference material, TraceCERT(R)', 'Dibutyl phthalate, European Pharmacopoeia (EP) Reference Standard', 'Dibutyl phthalate, United States Pharmacopeia (USP) Reference Standard', 'Dibutyl Phthalate, Pharmaceutical Secondary Standard; Certified Reference Material', 'FT-0624680', 'dibutyl phthalate', 'Dibutyl phthalate', '84-74-2']	278.151809	3.490980000000002	positive	mcebio	pluskal_mce_1D3_I24_id
VGKONPUVOVVNSU-UHFFFAOYSA-N	VGKONPUVOVVNSU	CC(=O)Oc1cccc2ccccc12	CC(=O)Oc1cccc2ccccc12	1-Naphthyl acetate	['1-Naphthyl acetate', '830-81-9', 'naphthalen-1-yl acetate', '1-Acetoxynaphthalene', 'alpha-Naphthyl acetate', 'a-Naphthyl acetate', '1-Naphthol, acetate', 'Naphthyl acetate', '1-NAPHTHALENOL, ACETATE', 'Naphthalene, 1-acetoxy-', '1-Naphthalenol, 1-acetate', 'Acetic acid 1-naphthyl ester', '.alpha.-Naphthyl acetate', 'MFCD00003922', 'ALPHA-NAPHTHYLACETATE', '29692-55-5', 'alpha-Naphthol acetate', 'alpha-Acetoxynaphthalene', 'NSC 9846', 'EINECS 212-599-8', 'BRN 2046403', 'AI3-17246', '1-Naphthyl a', 'Naphthalenol, acetate', 'SCHEMBL76633', 'CHEMBL2286101', 'DTXSID00870785', 'NSC9846', 'acetic acid naphthalen-1-yl ester', 'NSC-9846', '1-Naphthyl acetate, >=98% (C)', 's4804', 'STL303723', 'AKOS002260828', 'CCG-266476', 'CS-W016904', 'HY-W016188', 'AS-57933', 'A0037', 'NS00042934', 'D88202', 'A864310', 'J-504154', 'Q63395404', 'Acetic acid 1-naphthyl', 'FT-0608119', '1-Naphthyl acetate', '1-Naphthyl acetate', '830-81-9']	186.06808	1.87427	missing	mcebio	pluskal_mce_1D3_I24_id
XUJNEKJLAYXESH-UWTATZPHSA-N	XUJNEKJLAYXESH	NC(CS)C(=O)O	N[C@H](CS)C(=O)O	D-cysteine	['D-cysteine', '921-01-7', '(2S)-2-amino-3-sulfanylpropanoic acid', 'D-Cystein', '(S)-2-amino-3-mercaptopropanoic acid', 'Cysteine, D-', 'D-Zystein', '(S)-Cysteine', 'D-Amino-3-mercaptopropionic acid', 'D-Cys', '(S)-2-Amino-3-mercaptopropionic acid', '(2S)-2-amino-3-mercaptopropanoic acid', 'CHEBI:16375', 'IU8WN3PPI2', 'CHEMBL171281', 'DCY', 'CCRIS 5542', 'EINECS 213-062-0', 'MFCD00066461', 'UNII-IU8WN3PPI2', 'Epitope ID:140790', 'CYSTEINE. (S)-', 'D-Amino-3-mercaptopropionate', 'SCHEMBL95110', 'GTPL4537', 'D-Cysteine, >=99% (RT)', 'DTXSID60893798', '1f57', '(S)-2-amino-3-mercaptopropanoicacid', 'BDBM50109584', 'BP-20435B', 'AKOS006239329', 'AM81647', 'CS-W019341', 'DB03201', 'HY-W018555', 'NCGC00163332-01', 'AS-12790', 'NS00079857', 'C-9600', 'C00793', 'EN300-122633', 'Q16633812', 'Q27115094', '4A30FFBA-E85B-4310-BCD5-5414B37D35D0', 'DL-2-amino-3-mercaptopropanoicacid', 'D-cysteine', 'D-Cysteine', '921-01-7']	121.019749	-0.6719000000000002	missing	mcebio	pluskal_mce_1D3_I24_id
FNJSWIPFHMKRAT-UHFFFAOYSA-N	FNJSWIPFHMKRAT	COC(=O)c1ccccc1C(=O)O	COC(=O)c1ccccc1C(=O)O	2-(Methoxycarbonyl)benzoic acid	['2-(Methoxycarbonyl)benzoic acid', '4376-18-5', 'Methyl hydrogen phthalate', 'MONOMETHYL PHTHALATE', 'mono-Methyl phthalate', '2-methoxycarbonylbenzoic acid', '1,2-Benzenedicarboxylic acid, monomethyl ester', 'o-(Methoxycarbonyl)benzoic acid', 'Phthalic acid, monomethyl ester', 'Monomethyl 1,2-benzenedicarboxylate', 'D 3 (ester)', 'NSC 8281', 'METHYLPHTHALATE', 'MFCD00002466', 'Phthalic acid, methyl ester', '2STT6D18JR', 'DTXSID9040001', 'CHEBI:89749', 'NSC-8281', 'D 3', 'Phthalic acid monomethyl ester', 'Methyl phthalate (VAN)', 'Methyl 2-Carboxybenzoate', 'UNII-2STT6D18JR', 'D 3 (VAN)', 'Phthalic acid, mono-methyl ester', '2-(1-Methoxycarbonyl)benzoic Acid', 'EINECS 224-476-6', 'AI3-02332', '2-carbomethoxybenzoic acid', '1,2-benzenedicarboxylic acid monomethyl ester', '1,2-benzenedicarboxylic acid, 1-methyl ester', 'O-(methoxycarbonyl)benzoate', '2-(Methoxycarbonyl)benzoate', 'BIDD:PXR0156', 'SCHEMBL40534', 'mono-Methyl phthalate, 97%', '2-(Methoxycarbonyl)benzoicacid', 'CHEMBL243609', 'DTXCID7020001', 'NSC8281', '2-(Methoxycarbonyl)benzoic acid #', 'CS-D1453', 'HY-Y1097', 'Tox21_300735', 'STK387125', 'AKOS000278869', 'NCGC00164438-01', 'NCGC00164438-02', 'NCGC00164438-03', 'NCGC00164438-04', 'NCGC00254641-01', 'BP-13059', 'mono-Methyl phthalate, analytical standard', 'SY010760', 'TS-02513', 'CAS-4376-18-5', 'DB-027127', 'AM20060631', 'NS00015621', 'EN300-67468', 'AB01334586-02', 'AR-360/13197749', 'J-506453', 'Q26840745', 'F1791-1742', 'Z1080376828', 'InChI=1/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11', 'Phthalic acid 1-methyl', 'ALBB-024862', 'FT-0628330', 'FT-0672488', '2-(Methoxycarbonyl)benzoic acid', 'Monomethyl phthalate', '4376-18-5']	180.042259	1.06198	missing	mcebio	pluskal_mce_1D3_I24_id
DXOCDBGWDZAYRQ-AURDAFMXSA-N	DXOCDBGWDZAYRQ	CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	4651-67-6	['4651-67-6', '7-Ketolithocholic acid', 'Nutriacholic acid', '3alpha-Hydroxy-7-oxo-5beta-cholanic acid', '7-Oxolithocholic acid', '3.alpha.-Hydroxy-7-oxo-5.beta.-cholanic acid', '3a-Hydroxy-7-oxo-5b-cholanic acid', '3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid', 'CHEBI:82679', 'Y1357H1A28', '(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3.alpha.,5.beta.)-', '3alpha-Hydroxy-7-keto-5beta-cholanic Acid', '3alpha-Hydroxy-7-oxo-5beta-cholanoic acid', '(3alpha,5beta)-3-Hydroxy-7-oxocholan-24-oic acid', '7-Ketochenodeoxycholic acid', 'CCRIS 3987', 'MFCD00271393', 'UNII-Y1357H1A28', 'NSC-226118', 'EINECS 225-083-2', '3-Alpha-Hydroxy-7-oxo-5beta-cholanic acid', 'Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3a,5b)-', '3-alpha-Hydroxy-7-oxo-5-beta-cholanic acid', 'NSC 226118', '7-Keto-LCA', '7-keto-lithocholic acid', 'EC 225-083-2', '(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid', 'SCHEMBL234771', 'CHEMBL1254169', 'AMY1798', 'DTXSID501032263', 'LMST04010150', 'AKOS015855480', 'AKOS016010910', 'CS-W019298', 'DS-4325', 'HY-W018512', 'ST 24:2;O4', '3-Hydroxy-7-oxocholan-24-oic acid #', '7-oxo-3alpha-hydroxycholan-24-oic acid', 'AC-29218', 'PD131213', '3alpha--Hydroxy-7-oxo-5beta-cholanic acid', '3I+/--Hydroxy-7-oxo-5I(2)-cholanic acid', 'H0869', 'F11720', '3alpha-hydroxy-7-keto-5beta-cholan-24-oic acid', '(3a,5ss)-3-Hydroxy-7-oxo-Cholan-24-?oic acid', '7-OXO-3.ALPHA.-HYDROXYCHOLAN-24-OIC ACID', '3.ALPHA.-HYDROXY-7-OXO-5.BETA.-CHOLIC ACID', 'Q27156201', 'URSODEOXYCHOLIC ACID IMPURITY F [EP IMPURITY]', '3.ALPHA.-HYDROXY-7-OXO-5.BETA.-CHOLANOIC ACID', 'Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3alpha,5beta)-', '3.ALPHA.-HYDROXY-7-OXO-5.BETA.-CHOLAN-24-OIC ACID', '3-Hydroxy-7-oxo-5-cholanic Acid', '3α-Hydroxy-7-oxo-5β-cholanic acid', '4651-67-6', '7-Ketolithocholic acid', '4651-67-6']	390.27701	4.686100000000005	negative	mcebio	pluskal_mce_1D3_I24_id
AHJRHEGDXFFMBM-UHFFFAOYSA-N	AHJRHEGDXFFMBM	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	Palbociclib	['Palbociclib', '571190-30-2', 'PD-0332991', 'Ibrance', 'PD0332991', 'PD 0332991', 'UNII-G9ZF61LE7G', '6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'Palbociclib free base', 'G9ZF61LE7G', 'CHEBI:85993', 'PD 332991', '571190-30-2 (free base)', 'MFCD11840850', '6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one', 'Palbociclib(PD0332991)', 'LQQ', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-', '2euf', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO(PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO)-8H-PYRIDO(2,3-D)PYRIMIDIN-7-ONE', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one', 'Palbociclib [USAN]', 'PD-332991', '571190-30-2 pound not827022-32-2', 'Palbociclib [USAN:INN]', 'palbociclibum', '[d8]-Palbociclib', 'Ibrance (TN)', 'Palbociclib- Bio-X', 'Kinome_3823', 'Kinome_3824', 'PALBOCICLIB [MI]', '6-acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8h-pyrido[2,3-d]pyrimidin-7-one hydrochloride', 'PALBOCICLIB [INN]', 'PALBOCICLIB [JAN]', 'Palbociclib (JAN/USAN)', 'PALBOCICLIB [WHO-DD]', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one', 'SCHEMBL462630', 'BDBM6309', 'CHEMBL189963', 'GTPL7380', 'PD 0332991 (Palbociclib)', 'DTXSID40972590', 'EX-A408', 'L01XE33', 'PALBOCICLIB [ORANGE BOOK]', '2euf; PD 0332991', 'AHJRHEGDXFFMBM-UHFFFAOYSA-N', 'OTAVA-BB 1115529', 'BCPP000125', 'HMS3265M09', 'HMS3265M10', 'HMS3265N09', 'HMS3265N10', 'HMS3744G13', 'AMY14886', 'BCP09274', 'BCP18381', 'NSC758247', 'NSC772256', 'NSC800815', 'PD 991', 's4482', 'AKOS022205241', 'BCP9001058', 'DB09073', 'NSC-758247', 'NSC-772256', 'NSC-800815', 'SB40426', 'Pyrido-[2,3-d]-pyrimidin-7-one 43', 'NCGC00263129-01', 'NCGC00263129-08', 'NCGC00263129-21', 'NCGC00263129-22', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'AC-25485', 'AS-17016', 'BP166224', 'HY-50767', 'SY026143', 'A8153', 'FT-0697059', 'NS00069617', 'D10372', 'EN300-18531248', 'PD 0332991,PD0332991', 'BRD-K51313569-001-01-1', 'Q15269707', 'Z2216894329', '6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[6,5-d]pyrimidin-7-one', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)-pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one', '8-cyclopentyl-6-acetyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'A14427', '827022-32-2', 'Palbociclib (monohydrochloride)', 'Palbociclib hydrochloride', 'Palbociclib HCl', 'Palbociclib (hydrochloride)', 'PD 0332991 HCl', 'Palbociclib (PD-0332991) HCl', 'PD 0332991 (Palbociclib) HCl', 'PD 0332991 hydrochloride', 'PD-0332991 hydrochloride', 'BKC4F3Q5XL', '6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride', '6-acetyl-8-cyclopentyl-5-methyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride', '827022-32-2 (HCl)', 'Palbociclib (PD0332991 HCl)', 'MFCD22420809', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-, hydrochloride (1:1)', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-, monohydrochloride', 'Tube006', 'UNII-BKC4F3Q5XL', 'PD-0332991 HCl', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one hydrochloride', 'SCHEMBL2076416', 'CHEMBL3962672', 'DTXSID00465655', 'EX-A025', 'AMY16922', 'BCP01842', 'HY-50767A', 's1116', 'PALBOCICLIB HYDROCHLORIDE [MI]', 'AKOS025404947', 'CCG-265034', 'CS-1327', 'SB40427', '6-ACetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride(20:37)', 'AC-29015', 'AS-74988', 'SY039585', 'Palbociclib (PD-0332991) hydrochloride', 'FT-0700370', 'SW220131-1', '2-Pyrrolidinone, 5-(4-piperidinyl)-, hydrochloride', 'J-518195', 'Q27274724', '827022-32-2, 571190-30-2 (free base)', '6-Acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride1', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one Hydrochloride', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one hydrochloride', '6-Acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one--hydrogen chloride (1/1)', 'PD 0332991 (monohydrochloride)', 'Palbociclib', 'Palbociclib (monohydrochloride)', '827022-32-2']	447.238273	2.18604	missing	mcebio	pluskal_mce_1D3_J1_id
FFEARJCKVFRZRR-UHFFFAOYSA-N	FFEARJCKVFRZRR	CSCCC(N)C(=O)O	CSCCC(N)C(=O)O	DL-METHIONINE	['DL-METHIONINE', '59-51-8', 'Racemethionine', 'methionine', 'Acimetion', 'Lobamine', 'Urimeth', 'Banthionine', 'Cynaron', 'Meonine', 'Mertionin', 'Metione', 'Pedameth', 'Dyprin', 'Neston', 'DL-Methioninum', '(+-)-Methionine', '2-amino-4-(methylthio)butanoic acid', 'D,L-methionine', 'H-DL-Met-OH', 'Methionine, DL-', 'DL-2-Amino-4-(methylthio)butanoic acid', 'FEMA No. 3301', '(+/-)-Methionine', '2-amino-4-methylsulfanylbutanoic acid', 'Methionine dl-form', '2-amino-4-(methylsulfanyl)butanoic acid', 'NSC 9241', '2-Amino-4-(methylthio)butyric acid', 'Methilonin', 'Racemethionine [USAN]', 'CCRIS 3717', 'dl-methionin', 'DL-2-Amino-4-(methylthio)-butyric acid', 'alpha-Amino-gamma-methylmercaptobutyric acid', 'NSC-9241', 'EINECS 200-432-1', 'UNII-73JWT2K6T3', 'MFCD00063096', 'DL-2-Amino-4-(methylthio)butyric acid', '73JWT2K6T3', 'CHEBI:16811', 'alpha-Amino-gamma-(methylthio)butyric acid', 'AI3-18475', '26062-47-5', 'DL-Methionine (Racemethionine)', 'Racemethionine [USAN:USP:NF]', 'DTXSID9020821', 'DL-Methionine-3,3,4,4-d4', '(+/-)-2-Amino-4-(methylmercapto)butyric acid', '2-Amino-4-methylthiobutanoic acid', 'NSC22946', '2-Amino-4-(methylmercapto)butyric acid', 'NCGC00159431-02', 'DL-Methionine (JAN)', 'Racemethionine (USAN)', '.alpha.-Amino-.gamma.-methylmercaptobutyric acid', 'DL-METHIONINE [JAN]', 'Hmet', 'R-Methionine', 'Methionine, amorphous', 'Racemethionine (USAN:USP:NF)', 'RACEMETHIONINE (USP-RS)', 'RACEMETHIONINE [USP-RS]', 'Methionine DL-', 'Padameth', 'Petameth', 'Amurex', 'dl-Methionine; (2RS)-2-amino-4-(methylsulfanyl)butanoic acid', 'Metion', 'Methio-Form', 'NSC-45689', 'DL-Methionine;', 'Padameth (TN)', 'alpha-Amino-gamma-methylmercaptobutyric acid (VAN)', 'DL-Met', 'DL-2-Amino-4-methylthiobutanoic acid', 'Racemethionine, USAN', '2-amino-4-methylsulfanyl-butanoic acid', '7005-18-7', 'METHIONINE,L-', '2-amino-4-(methylthio)-butyric acid', '(.+-.)-Methionine', '(.+/-.)-Methionine', 'Met248', 'DL-Methionine, >=99%', 'SCHEMBL4225', 'DL-METHIONINE [FCC]', 'WLN: QVYZ2S1 -L', 'DTXCID50821', 'D,L-METHIONINE [FHFI]', 'DL-METHIONINE [MART.]', 'CHEMBL274119', 'DL-METHIONINE [WHO-DD]', 'DL-METHIONINE [WHO-IP]', 'H3CSCH2CH2CH(NH2)COOH', 'METHIONINE DL-FORM [MI]', 'BDBM86195', 'FEMA 3301', 'NSC9241', 'DL-CH3SCH2CH2CH(NH2)COOH', 'DL-Methionine, 99%, FCC, FG', 'CAS_6137', 'DL-METHIONINE [EP IMPURITY]', 'HY-N0325', 'NSC_6137', 'NSC45689', 'Tox21_111663', 'CAS_84815', 'DL-METHIONINE [EP MONOGRAPH]', 'DL-Methionine, >=99.0% (NT)', 'NSC_84815', 'NSC118113', 'NSC522406', 's9344', '2-amino-4-(methylthio) butyric acid', '2-amino-4-methylsulfanyl-butyric acid', 'AKOS000118924', 'AKOS016050523', 'DL-METHIONINUM [WHO-IP LATIN]', 'CCG-266195', 'DB13972', 'NSC-118113', 'NSC-522406', 'CAS-59-51-8', 'Butyric acid, 2-amino-4-(methylthio)-', 'NCGC00159431-03', 'NCGC00159431-04', 'DS-16180', 'SY004418', 'L(-)-Amino-.gamma.-methylthiobutyric acid', '.gamma.-Methylthio-.alpha.-aminobutyric acid', 'AM20100433', 'CS-0008889', 'M0463', 'NS00006428', 'EN300-17984', 'C01733', 'D04983', 'D72471', 'DL-Methionine, SAJ special grade, >=99.0%', 'DL-Methionine, Vetec(TM) reagent grade, 98%', 'L-.gamma.-Methylthio-.alpha.-aminobutyric acid', 'Z00115', 'AB00373904-02', 'Q180341', 'SR-01000944495', 'J-300193', 'L-.alpha.-Amino-.gamma.-methylmercaptobutyric acid', 'Q-201029', 'SR-01000944495-1', 'Z57127440', 'F0001-1544', 'C6115881-E914-4EA8-A21A-DCBF67783824', 'DL-Methionine, European Pharmacopoeia (EP) Reference Standard', 'Racemethionine, United States Pharmacopeia (USP) Reference Standard', '33807-07-7', 'DL-Methionine, BioReagent, suitable for cell culture, suitable for insect cell culture, >=99%', 'MFCD00002622', 'dextro,laevo-methionine', 'BBL009323', 'STK802463', 'DB-029693', 'FT-0625489', 'FT-0625547', 'FT-0671134', 'FT-0690213', 'FT-0693483', 'FT-0698675', 'FT-0699633', 'FT-0771524', 'DL-METHIONINE', 'DL-Methionine', '59-51-8']	149.05105	0.1513999999999998	missing	mcebio	pluskal_mce_1D3_J1_id
IERHLVCPSMICTF-XVFCMESISA-N	IERHLVCPSMICTF	Nc1nc(=O)n(C2OC(COP(=O)(O)O)C(O)C2O)cc1	Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1	5'-CYTIDYLIC ACID	"[""5'-CYTIDYLIC ACID"", '63-37-6', ""Cytidine 5'-monophosphate"", 'cytidylic acid', 'Cytidine monophosphate', ""Cytidine-5'-monophosphate"", ""5'-CMP"", 'cytidylate', ""Cytidine 5'-phosphate"", 'CMP (nucleotide)', ""Cytidine 5'-phosphoric acid"", ""Cytidine 5'-monophosphoric acid"", '((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', ""Cytidine 5'-(dihydrogenphosphate)"", 'CMP', 'cytidine-P', 'cytidine-phosphate', ""Cytidine 3'-(dihydrogen phosphate)"", ""1beta-Ribofuranosylcytosine 5'-phosphate, d-"", ""C-5'-P"", 'CHEBI:17361', 'MFCD00006544', ""Cytidine 5'-monophosphate, free acid"", 'CHEMBL307679', '[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate', 'DTXSID50889322', ""5'-Cytidylic acid (8CI,9CI)"", '[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', '{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid', 'Cytidine, mono(dihydrogen phosphate) (ester)', 'F469818O25', '2(1H)-pyrimidinone, 4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-', ""Cytidine-5' Monophosphate"", 'cytidine-monophosphate', 'C5P', ""5'-CYTIDYLIC ACID (USP-RS)"", ""5'-CYTIDYLIC ACID [USP-RS]"", 'C9H14N3O8P', 'EINECS 200-556-6', 'BRN 0046982', '5-cytidylate', '5-Cytidylic acid', 'UNII-F469818O25', 'cytidine mono phosphate', 'CytidylsA currencyure a', ""cytidine 5''-phosphate"", ""Cytidine 5'-phosphorate"", ""5'-CYTIDYLICACID"", 'Cytidine 5 -monophosphate', 'bmse000311', 'Epitope ID:196257', ""Cytidine 5'-monophosphorate"", ""3H-Cytidin-5'-monophosphat"", 'SCHEMBL16189', '4-25-00-03673 (Beilstein Handbook Reference)', 'Cytidine 5a(2)-monophosphate', 'CYTIDYLIC ACID [WHO-DD]', ""CYTOSINE 5'-MONOPHOSPHATE"", ""5'-CYTIDYLIC ACID [FCC]"", 'DTXCID701028585', 'Cytidine mono(dihydrogen phosphate)', ""CYTIDINE-5''-MONOPHOSPHATE"", 'AMY30020', 'BDBM50310540', 's5374', 'AKOS015854843', 'AKOS015888565', ""Cytidine 5'-monophosphate (5'-CMP)"", 'CCG-267735', 'CS-W009878', 'DB03403', 'HY-W009162', 'AC-32139', 'AS-56853', 'BP-58604', 'C25', 'SY030157', '5,(S)', 'C1675', 'C00055', 'W18546', 'EN300-7376706', 'A820633', 'Q412622', 'Cytidine 5 inverted exclamation mark -Monophosphate', 'Q-101433', 'B755C4F3-3D29-45E0-9432-16F902ABCFE1', ""5'-Cytidylic acid; Cytidine monophosphate, Cytidine 5'-phosphate"", ""5'-Cytidylic acid, United States Pharmacopeia (USP) Reference Standard"", ""Cytidine 5'-monophosphate, Sigma Grade, >=99% (HPLC), synthetic, powder"", '((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl dihydrogen phosphate', 'FN5', 'Phosphoric acid mono-[5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester', ""5'-Cytidylate monophosphate"", 'cytidine-5-monophosphate', ""Cytidine 5' Monophosphate Free Acid"", ""5'-Cytidylic acid; 5'-CMP"", ""5'-CYTIDYLIC ACID"", ""Cytidine 5'-monophosphate"", '63-37-6']"	323.051851	-1.92672	missing	mcebio	pluskal_mce_1D3_J1_id
JJMDCOVWQOJGCB-UHFFFAOYSA-N	JJMDCOVWQOJGCB	NCCCCC(=O)O	NCCCCC(=O)O	5-Aminovaleric acid	['5-Aminovaleric acid', '5-Aminopentanoic acid', '660-88-8', 'Homopiperidinic acid', 'H-5-Ava-OH', 'Pentanoic acid, 5-amino-', '5-amino-pentanoic acid', 'Valeric acid, 5-amino-', 'delta-Amino-n-valeric acid', 'delta-Aminovaleric acid', '5-aminopentanoate', '5-AMINO-N-VALERIC ACID', 'MFCD00008232', '5-Aminopentanoicacid', '5-aminovalerate', 'CHEBI:15887', '5-ammoniopentanoate', '.delta.-Aminovaleric acid', 'Delta-Aminovalerianic Acid', '.delta.-Amino-n-valeric acid', 'CHEMBL284116', 'NSC-58383', 'NSC-73123', 'delta-aminovalerate', 'delta-Amino-n-valerate', 'Valeric acid, 5-amino- (8CI)', 'Pentanoic acid, 5-amino- (9CI)', '5-Amino pentanoic acid', 'EINECS 211-544-5', 'NSC 58383', 'NSC 73123', 'DANVA', '5-amino valeric acid', '5-amino-valeric acid', 'omega-aminovaleric acid', 'Spectrum_001627', 'BUW4BFJ6SC', 'SpecPlus_000854', 'delta-aminopentanoic acid', 'omega-Aminopentanoic acid', 'Spectrum2_001410', 'Spectrum3_001447', 'Spectrum4_001015', 'Spectrum5_001809', 'bmse000957', 'bmse000990', 'Lopac-194336', 'H2N(CH2)4COOH', '5-Aminovaleric acid, 97%', 'NCIOpen2_000480', 'Valeric acid, (5-amino)-', 'Lopac0_000031', 'BSPBio_002913', 'KBioGR_001509', 'KBioSS_002107', 'DivK1c_006950', 'SCHEMBL190150', 'SPBio_001460', 'KBio1_001894', 'KBio2_002107', 'KBio2_004675', 'KBio2_007243', 'KBio3_002413', 'DTXSID70216212', 'NSC58383', 'NSC73123', 'BBL027702', 'BDBM50026409', 'LMFA01100040', 'STL257473', 'AKOS009140748', 'AM82459', 'CCG-204127', 'CS-W016594', 'HY-W015878', 'RS-1002', 'SDCCGMLS-0412455.P029', 'SDCCGSBI-0050020.P003', 'MLS-0412455', 'NCGC00014991-01', 'NCGC00014991-02', 'NCGC00014991-03', 'NCGC00014991-05', 'NCGC00162049-01', 'BP-13016', 'SY002964', 'DB-054865', 'A0663', 'NS00014752', 'EN300-28602', 'C00431', 'D78140', 'A846495', 'Q11751639', 'F8889-6991', 'Z271111992', 'F8D56633-B691-4612-9B69-981EF090A047', 'ACT10888', 'FT-0620031', '5-Aminovaleric acid', '5-Aminovaleric acid', '660-88-8']	117.078979	0.2000000000000001	missing	mcebio	pluskal_mce_1D3_J1_id
JRLGPAXAGHMNOL-LURJTMIESA-N	JRLGPAXAGHMNOL	CC(=O)NC(CCCN)C(=O)O	CC(=O)N[C@@H](CCCN)C(=O)O	N-acetylornithine	['N-acetylornithine', '6205-08-9', 'AC-ORN-OH', 'N2-acetyl-L-ornithine', 'Nalpha-Acetyl-L-ornithine', 'N(2)-acetyl-L-ornithine', 'Na-Acetyl-L-ornithine', '(S)-2-acetamido-5-aminopentanoic acid', '(2S)-2-acetamido-5-aminopentanoic acid', '(2S)-5-amino-2-acetamidopentanoic acid', 'N~2~-ACETYL-L-ORNITHINE', 'n-alpha-acetyl-l-ornithine', 'AOR', 'Ornithine, N2-acetyl-', 'Ac-OM-OH', 'acetyl-ornithine', 'n2-acetylornithine', 'bmse000195', 'SCHEMBL159460', 'CHEBI:16543', 'DTXSID80331400', '(2S)-2-acetamido-5-aminopentanoate', 'MFCD00065115', 's6116', 'AKOS006271835', 'FS-5984', 'HY-113080', 'CS-0059509', 'C00437', 'D97769', 'EN300-7372345', 'Q26690116', '0ECEE0D3-BFE2-4566-BF37-23BD02903810', 'N-acetyl-L-ornithine', 'N-acetylornithine', 'N-Acetylornithine', '6205-08-9']	174.100442	-0.6853999999999989	missing	mcebio	pluskal_mce_1D3_J1_id
OYIFNHCXNCRBQI-UHFFFAOYSA-N	OYIFNHCXNCRBQI	NC(CCCC(=O)O)C(=O)O	NC(CCCC(=O)O)C(=O)O	2-Aminohexanedioic acid	['2-Aminohexanedioic acid', '542-32-5', 'DL-2-Aminoadipic acid', '2-AMINOADIPIC ACID', 'aminoadipic acid', 'alpha-Aminoadipic acid', 'DL-alpha-Aminoadipic acid', '2-Aminoadipate', 'DL-2-Aminohexanedioic acid', 'Hexanedioic acid, 2-amino-', '2-amino-hexanedioic acid', 'H-DL-Aad-OH', 'alpha-Aminoadipate', 'AMINOADIPIC ACID, ALPHA', '.alpha.-Aminoadipate', '.alpha.-Aminoadipic acid', '1K7B1OED4N', '(+/-)-2-Aminoadipic acid', 'D-alpha-aminoadipic acid', 'CHEBI:37024', 'NSC46994', 'MFCD00063118', 'MFCD00063119', 'NSC-46994', 'DL-alpha-Aminoadipate', 'H-D-Aad-OH', 'D-Homoglutamic acid', 'D-alpha-Aminoadipic acid;(R)-2-Aminohexanedioic acid;H-D-Homoglu-OH', 'DL-alpha-Aminoadipic acid;(RS)-2-Aminohexanedioic acid;H-DL-Homoglu-OH', '2-AMINO ADIPIC ACID', 'L-|A-aminoadipic acid', 'Adipic acid, 2-amino-', '(R)-2-Aminoadipic acid', '2-Aminohexanedioicacid', 'rac a-Aminoadipic Acid', 'L-.alpha.-Aminoadipic acid', 'DL-|A-Aminoadipic acid', 'EINECS 208-809-2', 'NSC 46994', 'UNII-1K7B1OED4N', 'CB 1710', 'BRN 1773077', 'alpha-Aminoadipic acid, DL-', 'L-alpha-Aminoadipic acid;(S)-2-Aminohexanedioic acid;H-Homoglu-OH', 'EINECS 210-960-4', 'L-2-Aminoadipicacid', '2-amino-Adipic acid', 'rac ?-Aminoadipic Acid', 'racemic 2-aminoadipic acid', 'bmse000429', 'SCHEMBL41328', '2-04-00-00913 (Beilstein Handbook Reference)', 'racemic alpha-aminoadipic acid', 'CHEMBL433238', '2-AMINOADIPIC ACID, DL-', 'DTXSID90862154', 'DL-2-Aminoadipic acid, >=99%', 'DL-.ALPHA.-AMINOADIPIC ACID', 'LMFA01170098', 's5442', 'STK099993', '2-AMINOADIPIC ACID, (+-)-', 'AKOS000487360', 'AKOS016352194', '.ALPHA.-AMINOADIPIC ACID [MI]', 'AM82414', 'PB47596', '(+/-)-.ALPHA.-AMINOADIPIC ACID', 'DS-13288', 'SY034127', 'SY034135', 'SY062169', 'DB-011765', 'DB-052518', 'DB-056034', 'HY-113328', 'CS-0059618', 'NS00014559', 'EN300-86284', 'VU0510757-1', 'A-4920', 'D-|A inverted exclamation mark-Aminoadipic acid', 'J-521626', 'Q2823204', 'F3146-3326', 'D3202D09-2C52-46F4-B662-00E096B3EC6D', 'Aminoadipate', 'alpha-aminoadipicacid', 'ACT09828', 'ALBB-025696', 'FT-0625426', 'FT-0627628', 'FT-0636535', '2-Aminohexanedioic acid', 'Aminoadipic acid', '542-32-5']	161.068808	-0.3468000000000003	missing	mcebio	pluskal_mce_1D3_J1_id
ZDXPYRJPNDTMRX-VKHMYHEASA-N	ZDXPYRJPNDTMRX	NC(=O)CCC(N)C(=O)O	NC(=O)CC[C@H](N)C(=O)O	L-glutamine	['L-glutamine', 'glutamine', '56-85-9', 'Levoglutamide', 'L-(+)-Glutamine', 'Glutamic acid amide', 'Cebrogen', 'Stimulina', '(S)-2,5-Diamino-5-oxopentanoic acid', 'glumin', 'H-Gln-OH', 'Levoglutamid', 'glutamic acid 5-amide', 'L-Glutamide', '2-aminoglutaramic acid', 'Glavamin', 'Miglu-P', 'Nutrestore', 'Saforis', 'L-2-Aminoglutaramidic acid', 'L-Glutamin', 'L-Glutamic acid gamma-amide', 'Glumin (amino acid)', '(2S)-2-amino-4-carbamoylbutanoic acid', 'L-2-Aminoglutaramic acid', 'L-Glutamic acid 5-amide', 'Glutamine (VAN)', 'Levoglutamida', 'Levoglutamidum', 'FEMA No. 3684', '2-Aminoglutaramic acid, L-', 'GLUTAMINE, L-', '(2S)-2,5-diamino-5-oxopentanoic acid', 'L-gln', 'Pentanoic acid, 2,5-diamino-5-oxo-, (S)-', 'Glutamine [USAN]', 'Levoglutamidum [INN-Latin]', '2,5-Diamino-5-oxopentanoic acid, (S)-', 'Levoglutamida [INN-Spanish]', 'AI3-24392', 'NSC 27421', 'Levoglutamina', 'L-Glutaminsaeure-5-amid', 'BRN 1723797', 'L-Glutamid', 'EINECS 200-292-1', 'UNII-0RH81L854J', 'ENDARI', 'CCRIS 9428', 'CHEBI:18050', 'HSDB 8165', '0RH81L854J', 'MFCD00008044', 'NSC-27421', 'CHEMBL930', 'gln', 'DTXSID1023100', '26700-71-0', 'glum', '4-04-00-03038 (Beilstein Handbook Reference)', 'L-Glutamine-13C5', 'GLUTAMINE (D)', 'Levoglutamide [DCF:INN]', 'GLUTAMINE (MART.)', 'GLUTAMINE [MART.]', 'GLUTAMINE (USP-RS)', 'GLUTAMINE [USP-RS]', 'glutamina', 'gamma-Glutamine', 'Hgln', 'GLUTAMINE (USP MONOGRAPH)', 'GLUTAMINE [USP MONOGRAPH]', 'l glutamine', 'Glutamine-S', 'Glutaminsaeure-5-amid', 'd(-)-glutamine', 'GLUTAMINE,L-', 'glutamic acid gamma-amide', '(2S)-2,5-diamino-5-oxopentanoate', 'L-Glutamine [JAN]', 'GLUTAMINE (L)', 'L-Glutamic acid .gamma.-amide', 'CHEBI:28300', 'glutaminum', 'Glutacerebro', 'Gebrogen', 'Glutaven', 'Memoril', 'Glutamine [USAN:USP:INN]', 'GlutaSolve', '3h-l-glutamine', 'Q. Levoglutamide', '1wdn', '(S)-glutamine', '[3H]glutamine', 'Sympt-X', 'Nutrestore (TN)', 'S(+)Glutamine', 'Glutamine (USP)', 'Glutapak-10', 'Resource Glutasolve', '[14C]glutamine', '[3H]-glutamine', 'L-Glutamine,(S)', 'S(+)-Glutamine', '[14C]-glutamine', 'H-Gln', 'Endari (TN)', 'L-Alanyl-L-glutamide', '184161-19-1', 'Sympt-X G.I.', 'Glutamic acid-5-amide', 'Spectrum_000131', 'L-Glutamine  [JAN]', 'starbld0006818', 'L-Glutaminsaure-5-amid', 'GLUTAMINE [INN]', 'SpecPlus_000380', 'GLUTAMINE [MI]', 'L-Glutamine (JP17)', 'Glutamine (L-Glutamine)', 'GLUTAMINE [INCI]', 'Spectrum2_001377', 'Spectrum3_001416', 'Spectrum4_001709', 'Spectrum5_000418', 'GLUTAMINE [VANDF]', 'L-Glutamine, 98.5%', 'bmse000038', 'bmse001014', 'L-GLUTAMINE [FCC]', '1-2-Aminoglutaramidic acid', 'L-GLUTAMINE [FHFI]', 'SCHEMBL7453', 'L-GLUTAMINE [VANDF]', 'Lopac0_000549', 'BSPBio_003092', 'GTPL723', 'KBioGR_002038', 'KBioSS_000591', 'DivK1c_006476', 'SPECTRUM1500987', 'N-(2)-L-alanyl-L-glutamine', 'S(+)-Glutamic acid 5-amide', 'SPBio_001334', 'L-[3,4-3H(N)]glutamine', 'LEVOGLUTAMIDE [WHO-DD]', 'DTXCID503100', 'GTPL4633', 'GTPL4634', 'GLUTAMINE [ORANGE BOOK]', 'SCHEMBL19240116', 'SCHEMBL23124227', 'BDBM18121', 'KBio1_001420', 'KBio2_000591', 'KBio2_003159', 'KBio2_005727', 'KBio3_002312', 'L-Glutamine, Cell Culture Grade', 'L-GLUTAMINE [ORANGE BOOK]', 'HMS3261N19', 'HMS3264C03', 'Pharmakon1600-01300018', 'Pharmakon1600-01500987', '(S)-2,5-Diamino-5-oxopentanoate', 'HY-N0390', '(2S)-2-amino-4-carbamoylbutanoate', 'Tox21_500549', 'CCG-38853', 'NSC759628', 'NSC760081', 's1749', 'AKOS015854078', '(S)-2-Amino-4-carbamoyl-butyric acid', 'AM81759', 'CS-1947', 'DB00130', 'LP00549', 'NSC-759628', 'NSC-760081', 'SDCCGMLS-0066691.P001', 'SDCCGSBI-0050532.P005', '(S)-2-Aminopentane-dioic acid 5-amide', 'NCGC00093936-01', 'NCGC00093936-02', 'NCGC00093936-03', 'NCGC00093936-04', 'NCGC00093936-05', 'NCGC00093936-15', 'NCGC00261234-01', 'AS-11765', 'BP-13284', 'SBI-0050532.P003', 'L-Glutamine, BioUltra, >=99.5% (NT)', 'EU-0100549', 'G0063', 'L-Glutamine, SAJ special grade, >=99.0%', 'NS00068566', 'EN300-52640', 'C00064', 'D00015', 'D70833', 'G 3126', 'M02960', 'AB00173347-03', 'AB00173347_04', 'L-Glutamine, ReagentPlus(R), >=99% (HPLC)', 'L-Glutamine, Vetec(TM) reagent grade, >=99%', 'A831906', 'A937790', 'L-Glutamine, Cell Culture Reagent (H-L-Gln-OH)', 'Q181619', '7FBA778C-D6B8-495C-BFE7-1CB8EC4ABEAB', 'J-521645', 'Q-100459', 'BRD-K83896451-001-01-8', 'F0001-1471', 'L-Glutamine, certified reference material, TraceCERT(R)', 'Z756440074', '(S)-2,5-Diamino-5-oxopentanoic acid, L-Glutamic acid 5-amide', 'Glutamine, United States Pharmacopeia (USP) Reference Standard', 'L-Glutamine, gamma-irradiated, BioXtra, suitable for cell culture', 'L-Glutamine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Glutamine, meets USP testing specifications, cell culture tested, 99.0-101.0%, from non-animal source', 'laevo-glutamine', 'L-Glutamine Powder', 'Cebrogen, Stimulina', 'L-Glutamine-[13C5]', '(2S)-2,5-diamino-5-oxo-pentanoic acid', 'L-glutamine', 'L-Glutamine', '56-85-9']	146.069142	-1.3361999999999998	missing	mcebio	pluskal_mce_1D3_J1_id
UBQYURCVBFRUQT-UHFFFAOYSA-N	UBQYURCVBFRUQT	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	deferoxamine	"['deferoxamine', 'Desferrioxamine B', '70-51-9', 'DESFERRIOXAMINE', 'Deferoxamin', 'Deferrioxamine', 'Deferoxamine B', 'Deferrioxamine B', 'Deferoxaminum', 'Desferin', 'DFOM', 'Desferan', 'Desferex', 'Desferral', 'Desferrin', 'N-Benzoylferrioxamine B', 'DF B', 'Desferal', 'Deferoxamide B', 'DFOA', 'Deferoxamina', 'NSC-527604', 'Ferrioxamine B, N-benzoyl-', 'Desferriferrioxamin B', 'Desferoxamine b', 'Dfo-b', 'HSDB 3311', 'desferrioxamine-B', 'UNII-J06Y7MXW4D', 'Deferoxaminum [INN-Latin]', 'Deferoxamina [INN-Spanish]', 'EINECS 200-738-5', 'J06Y7MXW4D', 'Ba 33112', 'BRN 2514118', 'CHEBI:4356', 'NSC527604', ""Butanediamide, N'-(5-((4-((5-(acetylhydroxyamino)pentyl)amino)-1,4-dioxobutyl)hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxy-"", '3,9,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-', '30-Amino-3,14,25-trihydroxy-3,9,14,20,25-pentaazatriacontane-2,10,13,21,24-pentaone', ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide"", 'DTXSID7022887', 'Ba-33112', 'EC 200-738-5', '1-Amino-6,17-dihydroxy-7,10,18,21-tetraoxo-27-(N-acetyl hydroxylamino)-6,11,17,22-tetraazaheptaeicosane', 'Deferoxamine (USAN)', ""N'-(5-((4-((5-(Acetylhydroxamino)pentyl)amino)-1,4-dioxobutyl) hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxybutanediamide"", 'N-(5-(3-((5-Aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)propionohydroxamic acid', 'Propionohydroxamic acid, N-(5-(3-((5-aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)-', 'Desferal mesylate', 'DEFEROXAMINE [USAN]', 'Deferoxaminum (INN-Latin)', 'Deferoxamina (INN-Spanish)', ""N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propanamido)pentyl]butanediamide"", 'Deferoxamine B; Deferriferrioxamine B; Deferrioxamine', 'Deferoximine', 'Desferioximine', 'Desferroxamine', 'N1-(5-Aminopentyl)-N1-hydroxy-N4-(5-(N-hydroxy-4-((5-(N-hydroxyacetamido)pentyl)amino)-4-oxobutanamido)pentyl)succinamide', 'MLS002702118', 'Deferoxamine [USAN:INN]', ""Butanediamide, N'-[5-[[4-[[5-(acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxy-"", 'Ba 29837', 'NSC268993', 'NSC644468', 'SMR000058548', 'Cordaneurin', 'Desferrioxamin', 'Perineurin', 'Desferioxamine B', ""N'-(5-(acetyl(hydroxy)amino)pentyl)-N-(5-(4-((5-aminopentyl)(hydroxy)amino)-4-oxobutanamido)pentyl)-N-hydroxybutanediamide"", ""N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide"", ""N'-{5-[acetyl(hydroxy)amino]pentyl}-N-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N-hydroxybutanediamide"", 'N-[5-(3-[(5-Aminopentyl)hydroxycarbamoyl]propionamido)pentyl]-3-([5-(N-hydroxyacetamido)pentyl]carbamoyl)propionohydroxamic acid', 'N-[5-{3-[(5-Aminopentyl)hydroxycarbamoyl]propionamido}pentyl]-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propionohydroxamic acid', 'Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[[5-(N-hydroxyacetamido)pentyl]carbamoyl]-', 'deferoxamine-mesylate', 'DFOB', 'Desferal (Salt/Mix)', 'Spectrum_000892', 'Prestwick0_000725', 'Prestwick1_000725', 'Prestwick2_000725', 'Prestwick3_000725', 'Spectrum2_001155', 'Spectrum3_000376', 'Spectrum4_000311', 'Spectrum5_000827', 'DEFEROXAMINE [MI]', 'DEFEROXAMINE [INN]', 'CHEMBL556', 'DEFEROXAMINE [HSDB]', 'DEFEROXAMINE [VANDF]', 'SCHEMBL34571', 'BSPBio_000650', 'BSPBio_002131', 'KBioGR_000922', 'KBioGR_002429', 'KBioSS_001372', 'KBioSS_002435', 'cid_62881', 'DEFEROXAMINE [WHO-DD]', 'DivK1c_000082', 'Ba 29837 (Salt/Mix)', 'SPBio_001109', 'SPBio_002589', 'BPBio1_000716', 'CGH-749B', 'DTXCID002887', 'ICL-749B', 'BDBM47715', 'KBio1_000082', 'KBio2_001372', 'KBio2_002429', 'KBio2_003940', 'KBio2_004997', 'KBio2_006508', 'KBio2_007565', 'KBio3_001351', 'KBio3_002908', 'cMAP_000047', 'NINDS_000082', 'HMS3604E17', 'BCP16524', 'HY-B1625', 'LMFA08020169', 'WLN: Z5NQV/2VM5NQV/ 21', 'DEFEROXAMINE, Deferoxamine Mesylate', 'AKOS016004824', 'DB00746', 'IDI1_000082', 'SMP2_000121', 'NCGC00178802-01', 'NCGC00178802-02', 'NCGC00178802-03', 'MS-30181', 'NCI60_002181', 'SMR001550278', 'SBI-0051332.P003', 'AB00053447', 'CS-0013559', 'NS00007870', 'C06940', 'D03670', 'F11488', 'AB00053447_14', 'EN300-19748908', 'Q419618', 'Q-200933', 'BRD-K09821361-066-05-0', 'BRD-K09821361-066-06-8', 'BRD-K09821361-066-08-4', 'BRD-K09821361-066-13-4', 'BRD-K09821361-066-15-9', 'BRD-K09821361-066-16-7', '3,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-', '30-Amino-3,25-trihydroxy-3,9,14,20,25-pentaazatriacontane-2,10,13,21,24-pentaone', 'Butanediamide,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxy-', '1-amino-6,17-dihydroxy-7,10,18,21-tetraoxo-27-(n-acetylhydroxylamino)-6,11,17,22-tetraazaheptaeicosane', ""BUTANEDIAMIDE, N'-(5-((4-((5-(ACETYLHYDROXYAMINO)PENTYL)AMINO)-1,4-DIOXOBUTYL)HYDROXYAMINO) PENTYL)-N-(5-AMINOPENTYL)-N-HYDROXY-"", ""N''''-(5-azanylpentyl)-N-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]-N''''-oxidanyl-butanediamide;methanesulfonic acid"", ""N'-"", ""N'-(5-((4-((5-(Acetylhydroxyamino)pentyl)amino)-1,4-dioxobutyl)hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxybutanediamide"", ""N'-[5-(acetyl-hydroxy-amino)pentyl]-N-[5-[3-(5-aminopentyl-hydroxy-carbamoyl)propanoylamino]pentyl]-N-hydroxy-butane diamide"", 'N(4)-(5-(acetyl(hydroxy)amino)pentyl)-N(1)-(5-(4-((5-aminopentyl)(hydroxy)amino)-4-oxobutanamido)pentyl)-N(1)-hydroxybutanediamide', ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-1,4-dioxobutyl]-hydroxyamino]pentyl]-N''''-(5-aminopentyl)-N''''-hydroxybutanediamide;methanesulfonic acid"", ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-keto-butanoyl]-hydroxy-amino]pentyl]-N''-(5-aminopentyl)-N''-hydroxy-succinamide;mesylic acid"", ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N''''-(5-aminopentyl)-N''''-hydroxybutanediamide;methanesulfonic acid"", 'N~1~-(5-(Acetyl(hydroxy)amino)pentyl)-N~4~-(5-((4-((5-aminopentyl)(hydroxy)amino)-4-oxobutanoyl)amino)pentyl)-N~4~-hydroxysuccinamide', 'N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydroxybutanediamide', 'PROPIONOHYDROXAMIC ACID, N-(5-(3-((5-AMINOPENTYL)HYDROXYCARBAMOYL)PROPIONAMIDO)PENTYL) -3-((5-(N-HYDROXYACETAMIDO)PENTYL)CARBAMOYL-', 'Propionohydroxamic acid, N-[5-(3-[(5-aminopentyl)hydroxycarbamoyl]propionamido)phentyl]-3-([5-(N-hydroxyacetamido)pentyl]carbamoyl)-', 'Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[(5-N-hydroxyacetamido)pentyl]carbamoyl]-', '138-14-7', 'Deferoxamine (mesylate)', 'Deferoxamine mesylate', 'Desferrioxamine B mesylate', 'Desferrioxamine mesylate', 'Deferoxamine mesilate', 'Deferoxamine methanesulfonate', 'Deferoxamine B mesylate', 'DESFERRIOXAMINE MESILATE', 'V9TKO7EO6K', 'NSC-756718', 'MLS000028713', 'Desferrioxamine B mesylate;DFOM', 'DTXSID6037649', 'NCGC00017021-01', 'CAS-138-14-7', 'deferoxaminemesylate', 'Desferal (TN)', 'Deferoxamine mesylate salt', 'N-(5-(3-((5-Aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)propionohydroxamic acid monomethanesulfonate (salt)', ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;methanesulfonic acid"", 'DTXCID4017649', 'Desferal methanesulfonate', 'CHEBI:31460', 'Deferoxamine mesylate [USAN]', 'Desferioxamine mesylate', 'SR-01000695424', 'EINECS 205-314-3', 'UNII-V9TKO7EO6K', 'Ba 33122', 'CCRIS 8311', 'Deferoxamine mesylate [USAN:USP]', 'Deferoxamini mesilas', 'N-[5-[3-[(5-Aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[[5-(N-hydroxyacetamido)pentyl]carbamoyl]propionohydroxamic acid monomethanesulfonate (salt)', 'Prestwick_988', 'MFCD00058605', 'CHEMBL1234', 'Deferoxamine mesylate (USP)', 'SCHEMBL119982', 'SPECTRUM1500224', 'Deferoxamine mesilate (JP17)', 'HMS500E04', 'HMS1570A12', 'HMS1920C16', 'HMS2091K08', 'HMS2097A12', 'HMS2234H23', 'HMS3714A12', 'Pharmakon1600-01500224', 'DEFEROXAMINE MESILATE [JAN]', 'BCP31290', 'EX-A4085', 'HY-B0988', 'Tox21_110741', 'CCG-39770', 'DEFEROXAMINE MESYLATE [VANDF]', 'NSC756718', 's5742', 'AKOS026750165', 'DEFEROXAMINE MESILATE [WHO-DD]', 'DEFEROXAMINE MESILATE [WHO-IP]', 'DEFEROXAMINE MESYLATE [USP-RS]', 'Tox21_110741_1', 'CS-4479', 'NSC 756718', 'NSC-644468', 'DESFERRIOXAMINE MESILATE [MART.]', 'DESFERRIOXAMINE MESYLATE [WHO-IP]', 'NCGC00017021-02', 'NCGC00017021-03', 'NCGC00094640-01', 'NCGC00094640-02', 'NCGC00178802-06', 'AC-36517', ""Butanediamide, N'-(5-((4-((5-(acetylhydroxyamino)pentyl)amino)-1,4-dioxobutyl)hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxy-, monomethanesulfonate"", 'Deferoxamine Mesylate - CAS 138-14-7', 'DEFEROXAMINE METHANESULFONATE [MI]', 'Propionohydroxamic acid, N-(5-(3-((5-aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)-, monomethanesulfonate (salt)', 'DEFEROXAMINE MESYLATE [ORANGE BOOK]', 'DB-042415', 'DEFEROXAMINE MESILATE [EP MONOGRAPH]', 'DEFEROXAMINI MESILAS [WHO-IP LATIN]', 'DEFEROXAMINE MESYLATE [USP MONOGRAPH]', 'FT-0603121', 'D01186', 'A807339', 'SR-01000695424-2', 'SR-01000695424-3', 'SR-01000695424-4', 'Deferoxamine mesylate salt, powder, >=92.5% (TLC)', 'Q27114315', 'Desferrioxamine B mesylate; DFOM;Desferrioxamine mesylate', 'Deferoxamine mesylate salt, European Pharmacopoeia (EP) Reference Standard', 'Deferoxamine mesylate, United States Pharmacopeia (USP) Reference Standard', 'Deferoxamine for system suitability, European Pharmacopoeia (EP) Reference Standard', ""BUTANEDIAMIDE, N'(-(((((ACETYLHYDROXYAMINO)PENTYL)MINO)1,4-DIOXOBUTYL)YDROXYAMINO)ENTYL)N-(5-AMINOPENTYL)-N-HYDROXY-, MONOMETHANESULFONATE"", ""BUTANEDIAMIDE, N'(-(((((ACETYLHYDROXYAMINO)PENTYL)MINO)1,4-DIOXOBUTYL)YDROXYAMINO)ENTYL)N-(5-AMINOPENTYL)-N-HYDROXY-, MONOMETHANESULPHONATE"", ""N'-(5-azanylpentyl)-N-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]-N'-oxidanyl-butanediamide; methanesulfonic acid"", ""N'-{5-[acetyl(hydroxy)amino]pentyl}-N-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N-hydroxysuccinamide methanesulfonate (salt)"", 'N-(5-(3-((5-AMINOPENTYL)HYDROXYCARBAMOYL)PROPIONAMIDO)PENTYL)-3-((5-(N-HYDROXYACETAMIDO)PENTYL)CARBAMOYL)PROPIONOHYDROXAMIC ACID MONOMETHANESULPHONATE (SALT)', ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-1,4-dioxobutyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide; methanesulfonic acid"", 'N1-(5-(4-((5-Aminopentyl)amino)-4-oxobutanamido)pentyl)-N1-hydroxy-N4-(5-(N-hydroxyacetamido)pentyl)succinamide methanesulfonate', 'N1-(5-aminopentyl)-N1-hydroxy-N4-(5-(N-hydroxy-4-((5-(N-hydroxyacetamido)pentyl)amino)-4-oxobutanamido)pentyl)succinamide methanesulfonate', 'N1-(5-aminopentyl)-N1-hydroxy-N4-(5-(N-hydroxy-4-(5-(N-hydroxyacetamido)pentylamino)-4-oxobutanamido)pentyl)succinamide methanesulfonate', 'N4-[5-[[4-[[5-(Acetylhydroxyamino)pentyl]amino-1,4-dioxobutyl]hydroxyamino]pentyl]-N1-(5-aminopentyl)-N1-hydroxybutanediamide methanesulfonate', 'Desferrioxamine B mesylate; DFOM', 'deferoxamine', 'Deferoxamine (mesylate)', '138-14-7']"	560.353362	0.9221000000000046	missing	mcebio	pluskal_mce_1D3_J1_id
GYDJEQRTZSCIOI-UHFFFAOYSA-N	GYDJEQRTZSCIOI	NCC1CCC(C(=O)O)CC1	NCC1CCC(C(=O)O)CC1	tranexamic acid	['tranexamic acid', '1197-18-8', 'trans-4-(Aminomethyl)cyclohexanecarboxylic acid', 'Cyklokapron', '4-(Aminomethyl)cyclohexanecarboxylic acid', '1197-17-7', '701-54-2', 'Trans AMCHA', 'Tranexamsaeure', 'Transamin', 'Tranhexamic acid', 'Cyclocapron', 'Amstat', 'trans-Amcha', 'Rikavarin', 'Tamcha', 'Amikapron', 'Anvitoff', 'Ugurol', 'AMCHA', 'Frenolyse', 'Trasamlon', 'Carxamin', 'Emorhalt', 'Tranexan', 'Mastop', 'AMCA', 'cis-4-(Aminomethyl)cyclohexanecarboxylic acid', 'Rikavarin-S', 'cis-Tranexamic Acid', 'Exacyl', 'tranexmic acid', 'Hexapromin', 'Transamlon', 'Hexatron', 'Spiramin', 'Tranex', 'cis-AMCHA', 'Cyclohexanecarboxylic acid, 4-(aminomethyl)-, trans-', 'trans-4-Aminomethylcyclohexane-1-carboxylic acid', '4-(aminomethyl)cyclohexane-1-carboxylic acid', 'trans-Tranexamic acid', 'Acidum tranexamicum', 'Lysteda', 'Acido tranexamico', 'Acide tranexamique', 'CL 65336', 'Femstrual', 'Cyclohexanecarboxylic acid, 4-(aminomethyl)-, cis-', 'BAY 3517', '4-(Aminomethyl)-Cyclohexanecarboxylic Acid', 'Cyclo-F', 'RP 18,429', 'Cyclohexanecarboxylic acid, 4-(aminomethyl)-', 'cis-4-Aminomethylcyclohexane-1-carboxylic acid', 'Cyclokapron', 'Espercil', 'Haematrix', '(1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylic acid', 'trans-p-(Aminomethyl)cyclohexanecarboxylic acid', 'CL-65336', 'DV 79', 'cis-4-(aminomethyl)cyclohexane-1-carboxylic acid', 'HAKU', 'DV79', 'trans-4-(Aminomethyl)-1-cyclohexanecarboxylic acid', 'trans-4-(Aminomethyl)cyclohexane-1-carboxylic acid', 'LB1148', 'MFCD00001466', 'NSC-291305', 'trans-1-(Aminomethyl)cyclohexane-4-carboxylic acid', 'Tranexamic acid (Transamin)', 'DTXSID3045350', 'Retavase', 'CHEBI:48669', '37YD696II6', '6T84R30KC1', 'MFCD19706018', 'NSC291305', 'trans-4-(Aminomethyl)cyclohexanecarboxylic acid ester', '4-aminomethylcyclohexanecarboxylic acid', 'NCGC00016569-01', 'RP-18429', 'CAS-1197-18-8', '4-(Aminomethyl)cyclohexanecarboxylic acid (trans-)', 'AMH', 'Tranexamic acid cis-form', 'Acide tranexamique [INN-French]', 'Acido tranexamico [INN-Spanish]', 'Acidum tranexamicum [INN-Latin]', 'DV-79', 'Cyklokapron (TN)', 'Rikavarin (TN)', 'Transamin (TN)', 'SR-05000001794', 'EINECS 214-818-2', 'trans-1-Aminomethylcyclohexane-4-carboxylic acid', 'NSC 291305', 'BRN 2207452', 'tranexamate', 'tranexamic-acid', 'UNII-37YD696II6', 'UNII-6T84R30KC1', '1ceb', 'Prestwick_476', 'Tranexamic Acid,(S)', 'Spectrum_001391', 'Tranexamic acid [USAN:USP:INN:BAN:JAN]', 'Prestwick0_000171', 'Prestwick1_000171', 'Prestwick2_000171', 'Prestwick3_000171', 'Spectrum2_000655', 'Spectrum3_001189', 'Spectrum4_000046', 'Spectrum5_001258', 'CHEMBL877', 'trans-4-(Aminomethyl)cyclohexane-carboxylic acid', 'Oprea1_786414', 'SCHEMBL16974', 'BSPBio_000061', 'BSPBio_002837', 'KBioGR_000511', 'KBioSS_001871', 'TRANEXAMIC ACID [MI]', '3-14-00-00868 (Beilstein Handbook Reference)', 'CIS-4-(AMINOMETHYL)CYCLOHEXANECARBOXYLICACID', 'DivK1c_000655', 'SCHEMBL186034', 'SCHEMBL349408', 'SPECTRUM1502026', 'TRANEXAMIC ACID [INN]', 'TRANEXAMIC ACID [JAN]', 'TRANEXAMIC ACID, CIS-', 'SPBio_000689', 'SPBio_001982', 'TRANEXAMIC ACID [INCI]', 'TRANEXAMIC ACID [USAN]', 'Tranexamic Acid EP Impurity B', 'BPBio1_000069', 'CHEMBL292500', 'GTPL6573', 'SCHEMBL6885575', 'SCHEMBL9885628', '701-54-2 (cis+trans)', 'TRANEXAMIC ACID [VANDF]', 'TRANEXAMIC ACID [MART.]', 'CHEBI:94518', 'HMS502A17', 'KBio1_000655', 'KBio2_001871', 'KBio2_004439', 'KBio2_007007', 'KBio3_002337', 'DTXSID50904827', 'TRANEXAMIC ACID [USP-RS]', 'TRANEXAMIC ACID [WHO-DD]', 'WLN: L6TJ AVQ D1Z -T', 'GYDJEQRTZSCIOI-KNVOCYPGSA-N', 'GYDJEQRTZSCIOI-UHFFFAOYSA-N', 'NINDS_000655', 'DTXCID401333941', 'HMS1568D03', 'HMS1921F08', 'HMS2092P03', 'HMS2095D03', 'HMS3712D03', 'HMS3744G07', 'Pharmakon1600-01502026', 'BCP13133', 'BCP18146', 'HY-B0149', 'Tranexamic acid (JP17/USP/INN)', 'Tox21_110500', 'BDBM50428067', 'CCG-39692', 'MFCD00064951', 'NSC758176', 's1875', 'TRANEXAMIC ACID [ORANGE BOOK]', 'Tranexamic Acid(Random Configuration)', 'AKOS005171632', 'AKOS015854573', 'AKOS024257901', 'TRANEXAMIC ACID [EP MONOGRAPH]', 'TRANEXAMIC ACID [USP IMPURITY]', 'TRANEXAMIC ACID CIS-FORM [MI]', 'AB86495', 'AC-4687', 'AM84352', 'BS-3867', 'CL65336', 'CS-1965', 'DB00302', 'LB-1148', 'NSC-758176', 'TRANEXAMIC ACID [USP MONOGRAPH]', '4-(Aminomethyl)cyclohexanecarboxylicacid', '4-Aminomethyl-cyclohexanecarboxylic acid', 'IDI1_000655', 'NCGC00016569-02', 'NCGC00016569-03', 'NCGC00016569-04', 'NCGC00016569-05', 'NCGC00016569-06', 'NCGC00016569-08', 'NCGC00016569-09', 'NCGC00094944-01', 'NCGC00094944-02', 'p-(Aminomethyl)cyclohexanecarboxylic acid', 'AS-80121', 'BP-12345', 'PD061983', 'SY011438', 'SY056656', 'TS-02090', '4-(Amin0methyl)-cyclohexanecarboxylic acid', 'SBI-0051705.P002', 'trans 4aminomethylcyclohexanecarboxylic acid', 'Trans-4-aminomethylcyclohexylcarboxylic acid', 'trans-p-Aminomethylcyclohexanecarboxylic acid', 'A0236', 'AB00052260', 'CS-0013687', 'CS-0055045', 'NS00006665', 'trans 4-aminomethylcyclohexanecarboxylic acid', 'trans-4-aminomethylcyclohexanecarboxylic acid', 'EN300-91506', 'trans-4(aminomethyl)cyclohexanecarboxylic acid', 'trans-4-(aminomethyl)cyclohexylcarboxylic acid', 'trans-4-aminomethyl cyclohexanecarboxylic acid', 'trans-4-aminomethyl-cyclohexanecarboxylic acid', 'trans-4-aminomethylcyclohexane carboxylic acid', 'D01136', 'EN300-121703', 'P15619', 'P20836', 'T71247', 'Trans-4-Aminomethyl cyclohexane carboxylic acid', 'trans4-aminomethylcyclohexane-1-carboxylic acid', 'AB00052260-04', 'AB00052260_05', 'AB00052260_06', 'TRANEXAMIC ACID IMPURITY B [EP IMPURITY]', 'trans-4 -(aminomethyl)cyclohexanecarboxylic acid', 'trans-4-(aminomethyl)-cyclohexanecarboxylic acid', 'trans-4-(Aminomethyl)cyclohexane carboxylic acid', 'trans-4-aminomethyl-1-cyclohexanecarboxylic acid', '(1r,4r)-4-(aminomethyl)cyclohexanecarboxylic acid', '(trans)-4-(aminomethyl)cyclohexanecarboxylic acid', '4-trans-(Aminomethyl)cyclohexanecarboxylic acid #', 'Q418666', 'trans-?4-?(Aminomethyl)?cyclohexanecarboxylic acid', 'trans-4- (aminomethyl) cyclohexanecarboxylic acid', 'trans-4-(aminomethyl)- cyclohexane carboxylic acid', 'Trans-4-(aminomethyl)-cyclohexane carboxylic acid', 'trans-4-aminomethyl-1-cyclohexane carboxylic acid', 'Q-201848', 'SR-05000001794-1', 'SR-05000001794-2', 'SR-05000001794-3', 'Tranexamic acid 100 microg/mL in Acetonitrile:Water', 'BRD-K15014948-001-01-2', 'Q27256710', 'trans-4-(Aminomethyl)cyclohexanecarboxylic acid, 97%', '4-(Aminomethyl)cyclohexanecarboxylic acid;Tranexamic acid', 'F8886-7867', 'Z1741970429', 'rel-(1R,4R)-4-(aminomethyl)cyclohexane-1-carboxylic acid', 'Tranexamic acid, European Pharmacopoeia (EP) Reference Standard', 'Tranexamic acid, United States Pharmacopeia (USP) Reference Standard', 'Tranexamic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'ALBB-006013', 'BBL004469', 'STK503668', 'DB-074265', 'BB 0260034', 'FT-0654339', 'FT-0675360', 'FT-0700806', '4-?(aminomethyl)?-Cyclohexanecarboxyli?c acid', '4alpha-Aminomethyl-1alpha-cyclohexanecarboxylic acid', 'tranexamic acid', 'Tranexamic acid', '1197-18-8']	157.110279	0.8361000000000001	missing	mcebio	pluskal_mce_1D3_J1_id
ZWCXYZRRTRDGQE-LUPIJMBPSA-N	ZWCXYZRRTRDGQE	CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C	CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C	Gramicidin A	['Gramicidin A', 'Valinegramicidin A', 'Valyl gramicidin A', '11029-61-1', '1-L-Valinegramicidin A', '4419-81-2', 'Gramicidin A, 1-L-valine-', 'GNF-Pf-2578', '93AG3Q5T2V', 'L-Tryptophanamide, N-formyl-L-valylglycyl-L-alanyl-D-leucyl-L-alanyl-D-valyl-L-valyl-D-valyl-L-tryptophyl-D-leucyl-L-tryptophyl-D-leucyl-L-tryptophyl-D-leucyl-N-(2-hydroxyethyl)-', 'EINECS 234-259-8', 'Prestwick_799', 'UNII-93AG3Q5T2V', 'CHEMBL601118', 'SCHEMBL10321483', 'DTXSID80891352', 'MFCD00466944', 'NS00127372', 'Gramicidin A from Bacillus brevis, >=90% (HPLC)', 'J-002412', 'Q27271585', 'GRAMICIDIN', 'Gramicidin A', 'Gramicidin A', '11029-61-1']	1881.070533	2.4397799999999723	missing	mcebio	pluskal_mce_1D3_J1_id
SLXKOJJOQWFEFD-UHFFFAOYSA-N	SLXKOJJOQWFEFD	NCCCCCC(=O)O	NCCCCCC(=O)O	6-aminohexanoic acid	"['6-aminohexanoic acid', '6-Aminocaproic acid', 'aminocaproic acid', '60-32-2', 'amicar', 'EACA', 'Hexanoic acid, 6-amino-', 'Epsikapron', 'Epsilcapramin', 'Capramol', 'Caprocid', 'Epsamon', 'Acepramin', 'Acepramine', 'Caprolisin', 'Epsicapron', 'Hemocaprol', 'Respramin', 'Amikar', 'EPSILON-AMINOCAPROIC ACID', 'Aminokapron', 'Caplamin', 'Capracid', 'Afibrin', 'Atsemin', 'Hemopar', 'Ipsilon', 'Hepin', 'Epsilon S', 'Aminocaproic', 'Capralense', 'EACS', 'epsilon-Leucine', '6-Amino-n-hexanoic acid', 'omega-Aminocaproic acid', 'epsilcapramine', 'epsilon-Norleucine', 'epsilon-Aminohexanoic acid', '6-amino-hexanoic acid', 'omega-Aminohexanoic acid', 'Capranol', 'Eaca kabi', 'Aminohexanoic acid', 'epsilon Aminocaproic Acid', 'epsilon-Amino-n-hexanoic acid', 'Epsilon-aminocapronzuur', 'Acido aminocaproico', 'Epsilon-Aminocapronsaeure', 'CL 10304', 'Acidum aminocaproicum', 'CY 116', 'CY-116', 'NSC-26154', '6-aminohexanoate', 'epsilon-Amino-n-caproic acid', '177 J.D.', 'Acide aminocaproique [French]', 'Acidum aminocaproicum [Latin]', '1319-82-0', 'epsilon-aminocaproate', '.epsilon.-Aminocaproic acid', 'Amicar (TN)', 'Acido aminocaproico [DCIT,Spanish]', 'MFCD00008238', 'Kyselina omega-aminokapronova [Czech]', 'ACS', 'NSC 26154', 'HEXANOIC ACID,6-AMINO', '6-amino-n-caproic acid', '.epsilon.-Norleucine', 'epsilon-Aminocaproic acid (JAN)', 'e-amino-n-caproic acid', 'CY116', '.omega.-Aminocaproic acid', '.omega.-Aminohexanoic acid', 'Aminocaproic acid (Amicar)', 'NSC-400230', '177 J.D', '.epsilon.-Aminohexanoic acid', 'CL-10304', 'DTXSID0020070', 'CHEBI:16586', '.epsilon. S', '.epsilon.-Leucine', 'NSC26154', '177 JD', '177-JD', 'NSC400230', 'CAS-60-32-2', 'NCGC00015092-02', 'Caproamin', 'U6F3787206', 'WLN: Z5VQ', 'DTXCID7070', 'Acide aminocaproique', 'e-Aminocaproic acid', 'Epsicaprom', 'epsilon-Ahx', 'EPSILON-AMINOCAPROIC ACID [JAN]', 'acide aminocaproque', 'Kyselina omega-aminokapronova', 'JD 177', 'SMR000059162', 'Aminocaproic Acid In Plastic Container', 'CCRIS 7706', '6-amino caproic acid', 'H-Acp-OH', '|A-Ahx', '|A-amino caproic acid', 'HSDB 3005', 'Acide aminocaproique [INN-French]', 'Acido aminocaproico [INN-Spanish]', 'Acidum aminocaproicum [INN-Latin]', 'SR-01000075688', 'Aminocaproic acid (USP)', 'Aminocaproic acid [USAN:BAN:INN]', 'EINECS 200-469-3', 'NSC 400230', 'BRN 0906872', 'Acikaprin', 'Epsilon', 'amino caproic', 'e-Aminocaproate', 'w-Aminocaproate', 'Aminocaproic acid (USP/INN)', 'z artifact', 'e-Norleucine', 'AI3-14512', 'e-Aminohexanoate', 'w-Aminohexanoate', '6-Aminocaproate', 'e-Leucine', 'epsilon-S', 'aminocaproic-acid', '1cea', '3kiv', '6-amino-Hexanoate', '6Aminocaproic acid', 'omega-Aminocaproate', 'UNII-U6F3787206', 'Amino Caproic Acid', 'trifluoroacctic acid', 'H-epsilon-Acp-OH', 'omega-Aminohexanoate', 'w-Aminocaproic acid', 'e-Amino-n-hexanoate', 'e-Aminohexanoic acid', 'w-Aminohexanoic acid', '6-Amino-n-hexanoate', 'epsilon-Aminohexanoate', 'Epsillon-Aminocaproate', 'H-EAhx-OH', '|A- Aminocaproic acid', 'Aminocaproic acid [USAN:USP:INN:BAN]', 'Spectrum_000038', 'e-Amino-n-hexanoic acid', 'e-Aminocaproic acid USP', 'epsilon-Amino-n-hexanoate', 'H-6-Ahx-OH', 'Prestwick0_000960', 'Prestwick1_000960', 'Prestwick2_000960', 'Prestwick3_000960', 'Spectrum2_000131', 'Spectrum4_000143', 'Spectrum5_000780', 'Lopac-A-7824', 'Epsillon-Aminocaproic acid', 'epsilon-amino caproic acid', 'bmse000394', 'H-Acp(6)-OH', 'A 7824', '6-Aminocaproic acid; EACA', '_6-__-_Aminocaproic acid', '6-ACA', 'CHEMBL1046', 'Lopac0_000082', 'SCHEMBL15293', 'BSPBio_000960', 'CBDivE_004370', 'KBioGR_000586', 'KBioSS_000398', 'epsilon-Aminocaproic acid USP', 'MLS001335991', 'MLS002695931', 'BIDD:GT0162', 'DivK1c_000551', 'NH2-(CH2)5-COOH', 'SPECTRUM1500114', 'SPBio_000202', 'SPBio_003109', 'BPBio1_001056', 'GTPL6574', '.epsilon.-Amino-n-caproic acid', 'AMINOCAPROIC ACID [INN]', 'AMINOCAPROIC ACID [HSDB]', 'AMINOCAPROIC ACID [USAN]', '.epsilon.-Amino-n-hexanoic acid', 'CHEBI:79212', 'HMS501L13', 'KBio1_000551', 'KBio2_000398', 'KBio2_002966', 'KBio2_005534', 'AMINOCAPROIC ACID [VANDF]', 'AMINOCAPROIC ACID [MART.]', 'NINDS_000551', 'HMS1570P22', 'HMS1920C07', 'HMS2091I07', 'HMS2097P22', 'HMS2231F21', 'HMS3260A06', 'HMS3373F09', 'HMS3655M17', 'HMS3714P22', 'Pharmakon1600-01500114', 'AMINOCAPROIC ACID [USP-RS]', 'AMINOCAPROIC ACID [WHO-DD]', '6-AMINOCAPROIC ACID [INCI]', 'BCP24729', 'BCP27495', 'HY-B0236', 'Tox21_110081', 'Tox21_500082', 'AC-035', 'BDBM50357211', 'CCG-38935', 'LMFA01100035', 'NSC212532', 'NSC755867', 's1671', 'AKOS000118734', 'Tox21_110081_1', 'AM82438', 'AMINOCAPROIC ACID [EP IMPURITY]', 'AMINOCAPROIC ACID [ORANGE BOOK]', 'DB00513', 'KS-5276', 'LP00082', 'NSC-212532', 'NSC-755867', 'PB43139', 'SDCCGSBI-0050070.P005', 'AMINOCAPROIC ACID [EP MONOGRAPH]', 'IDI1_000551', 'pound 6- pound(c)|A-Aminocaproic acid', '6-Aminocaproic acid, BioUltra, >=99%', 'AMINOCAPROIC ACID [USP MONOGRAPH]', ""Epsillon-Aminocaproic acid' Epsilcapramin"", 'NCGC00015092-01', 'NCGC00015092-03', 'NCGC00015092-04', 'NCGC00015092-05', 'NCGC00015092-06', 'NCGC00015092-07', 'NCGC00015092-09', 'NCGC00015092-10', 'NCGC00015092-17', 'NCGC00093587-01', 'NCGC00093587-02', 'NCGC00093587-03', 'NCGC00093587-04', 'NCGC00260767-01', 'pound 6- pound(c)|A-?Aminocaproic acid', '.EPSILON.-AMINOCAPROIC ACID [MI]', '6-Aminohexanoic acid, >=98.5% (NT)', 'AMINOCAPROIC ACID (aminocaproic acid).', 'BP-20395', 'SY003109', '.EPSILON.-AMINOCAPROIC ACID [JAN]', 'SBI-0050070.P004', 'A0312', 'AB00051911', 'EU-0100082', 'FT-0620933', 'NS00014764', 'SW197248-3', 'EN300-17983', ""3-Propyl-2'-(N-methyl-N-ethynylamino)pyridine"", 'A-5295', 'A15677', 'C02378', 'D00160', 'P19609', 'ZINC ACEXAMATE IMPURITY B [EP IMPURITY]', 'AB00051911-08', 'AB00051911_09', 'AB00051911_10', '6-Aminocaproic acid, >=99% (titration), powder', 'A929179', 'Q255968', '6-Aminocaproic acid, SAJ special grade, >=99.0%', 'SR-01000075688-1', 'SR-01000075688-3', 'SR-01000075688-6', 'EACA;Epsilon-Amino-n-caproic Acid;6-Aminohexanoic acid', 'F2191-0201', 'C3BDD377-8F43-4BEC-900A-D5850050BA82', 'Aminocaproic acid, European Pharmacopoeia (EP) Reference Standard', 'Aminocaproic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9', 'Aminocaproic acid, Pharmaceutical Secondary Standard; Certified Reference Material', '(6-)epsilon-Aminocaproic acid', 'ALBB-022460', 'STK246894', 'Acepramine; 6-Amino-n-hexanoic Acid; 6-Aminocaproic Acid; 6-Aminohexanoic Acid', 'EACA; Epsilon-Amino-n-caproic Acid; 6-Aminohexanoic acid', '6-aminohexanoic acid', '6-Aminocaproic acid', '60-32-2']"	131.094629	0.5901000000000001	missing	mcebio	pluskal_mce_1D3_J2_id
ODKSFYDXXFIFQN-BYPYZUCNSA-N	ODKSFYDXXFIFQN	NC(N)=NCCCC(N)C(=O)O	NC(N)=NCCC[C@H](N)C(=O)O	L-arginine	['L-arginine', 'arginine', '74-79-3', 'L-(+)-Arginine', 'L(+)-Arginine', 'L-Arg', '(S)-2-Amino-5-guanidinopentanoic acid', 'H-Arg-OH', '(L)-Arginine', 'Arginina', 'ARGININE, L-', 'Arginine (VAN)', 'L-Arginin', 'Argininum [INN-Latin]', 'Arginina [INN-Spanish]', 'L-Ornithine, N5-(aminoiminomethyl)-', 'arg', 'L-alpha-Amino-delta-guanidinovaleric acid', '1-Amino-4-guanidovaleric acid', 'CCRIS 3609', '(S)-(+)-arginine', 'NSC 206269', 'CHEBI:16467', 'HSDB 1429', 'AI3-24165', '(S)-2-Amino-5-((aminoiminomethyl)amino)pentanoic acid', '(S)-2-Amino-5-guanidinovaleric acid', 'BRN 1725413', 'L-Norvaline, 5-((aminoiminomethyl)amino)-', '(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid', '(2S)-2-amino-5-carbamimidamidopentanoic acid', 'MFCD00002635', '2-amino-5-guanidinovaleric acid', 'CHEMBL1485', '(2S)-2-amino-5-guanidinopentanoic acid', '(S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid', '94ZLA3W45F', 'DTXSID6041056', 'Pentanoic acid, 2-amino-5-((aminoiminomethyl)amino)-, (S)-', '(2S)-2-amino-5-(carbamimidamido)pentanoic acid', 'L-Arginine, monohydrochloride', 'NSC-206269', 'C6H14N4O2', 'L-Norvaline, 5-[(aminoiminomethyl)amino]-', '4455-52-1', 'DTXCID4021056', 'Argininum', 'Pentanoic acid, 2-amino-5-[(aminoiminomethyl)amino]-, (S)-', 'Arginine [USAN:INN]', 'CAS-74-79-3', 'NSC203450', 'Arginine [USP:INN]', 'EINECS 200-811-1', '2-AMINO-5-GUANIDINO-PENTANOIC ACID', 'UNII-94ZLA3W45F', '3h-l-arginine', 'L-Arginine, labeled with tritium', '1laf', 'L-a-Amino-d-guanidinovaleric acid', 'NCGC00015064-02', '(S)-Arginine', 'L(+) arginine', 'L-Aryginine,(S)', 'H-Arg', 'L-(+) arginine', 'L(+)-Arginine;', 'L-Arginine (9CI)', 'Arginine (USP/INN)', 'Tocris-0663', '(2S)-2-amino-5-guanidino-pentanoic acid', 'ARGININE [HSDB]', 'ARGININE [INCI]', 'L-Arginine (JP17)', 'ARGININE [INN]', 'ARGININE [II]', 'ARGININE [MI]', 'ARGININE [VANDF]', 'GND', 'Lopac-A-5006', 'Arginine, L- (8CI)', 'ARGININE [MART.]', 'L-ARGININE [FCC]', 'L-ARGININE [JAN]', 'ARGININE [WHO-DD]', 'bmse000029', 'bmse000899', 'bmse000919', 'Epitope ID:140084', 'L-Arginine (H-Arg-OH)', 'L-ARGININE [FHFI]', 'EC 200-811-1', 'SCHEMBL1791', '2-amino-5-guanidinovalerate', 'Lopac0_000077', 'Arginine hydrochloride(USAN)', 'GTPL721', 'L-ARGININE [USP-RS]', '4-04-00-02648 (Beilstein Handbook Reference)', 'L-a-Amino-d-guanidinovalerate', 'ARGININE [EP IMPURITY]', 'US9138393, L-Arginine', 'US9144538, L-Arginine', '1-Amino-4-guanidovalerlic acid', 'ARGININE [EP MONOGRAPH]', 'ARGININE [USP MONOGRAPH]', 'BDBM21959', 'L-Arginine, 99%, FCC, FG', 'BDBM181132', 'HMS3260O15', 'N5-(aminoiminomethyl)-L-Ornithine', 'HY-N0455', 'L-Arginine, Vetec(TM), 98.5%', 'Tox21_113046', 'Tox21_500077', 'AC-083', 'L-2-Amino-5-guanidinopentanoic acid', 'L-alpha-Amino-delta-guanidinovalerate', 'L-Arginine, reagent grade, >=98%', 's5634', 'AKOS006239069', 'AKOS015854096', 'Tox21_113046_1', 'AM81500', 'CCG-204172', 'DB00125', 'LP00077', 'SDCCGSBI-0050065.P002', 'L-Arginine, 99%, natural, FCC, FG', '(s)-2-amino-5-guanidino-pentanoic acid', '5-[(aminoiminomethyl)amino]-L-Norvaline', 'NCGC00015064-01', 'NCGC00024715-01', 'NCGC00024715-02', 'NCGC00024715-03', 'NCGC00024715-04', 'NCGC00024715-05', 'NCGC00024715-10', 'NCGC00260762-01', 'AS-14190', 'L-Arginine, BioUltra, >=99.5% (NT)', 'SBI-0207062.P001', 'A0526', 'EU-0100077', 'L-Arginine, SAJ special grade, >=98.0%', 'NS00074187', 'EN300-73669', 'A 5006', 'C00062', 'D02982', 'L-Arginine, Vetec(TM) reagent grade, >=98%', 'LYSINE ACETATE IMPURITY F [EP IMPURITY]', 'M02981', '2-azaniumyl-5-(diaminomethyleneammonio)pentanoate', 'AB00374192_03', 'Norvaline, 5-[(aminoiminomethyl)amino]-, (L)-', 'A837397', 'A929348', 'Q173670', 'SR-01000075479', 'SR-01000597671', '(S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate', '(S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate', 'SR-01000075479-1', 'SR-01000597671-1', 'W-104410', '(S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid', 'Arginine, European Pharmacopoeia (EP) Reference Standard', '(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid', '7F15B0C7-356D-45D7-AC33-03AEE4394A0E', 'S-(+)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid', '(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoic acid', 'L-Arginine, United States Pharmacopeia (USP) Reference Standard', 'L-Arginine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s', 'L-Arginine, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'Argamine', 'Argivene', 'Detoxargin', 'Levargin', 'Minophagen A', 'Arginine (L-Arginine)', 'R-Gene', 'L-Amino-4-guanidovaleric acid', '1119-34-2', 'L-Arginine (hydrochloride)', 'L-Arginine hydrochloride', 'Arginine Hydrochloride', 'L-Arginine monohydrochloride', 'L-ARGININE HCL', 'H-Arg-OH.HCl', 'Arginine HCl', '15595-35-4', 'Arginine monohydrochloride', 'L-(+)-Arginine monohydrochloride', '(S)-2-Amino-5-guanidinopentanoic acid hydrochloride', 'R-gene 10', 'L-(+)-Arginine Hydrochloride', '(S)-(+)-Arginine hydrochloride', 'Arginine monochloride', 'F7LTH1E20Y', 'L-Arginine, hydrochloride (1:1)', 'MFCD00064550', 'NSC-7914', 'NSC-203450', '(2S)-2-amino-5-carbamimidamidopentanoic acid hydrochloride', 'L(+)-Arginine hydrochloride', 'L-arginine, hydrochloride', 'Tivortin', 'R-gene (TN)', 'Arginine, hydrochloride, L-', '(+)-L-Arginine hydrochloride', 'L-Arginine xhydrochloride', 'L-Arginine hydrochloride (VAN)', 'Arginine Hydrochloride [USAN:JAN]', 'NSC 7914', 'EINECS 214-275-1', 'UNII-F7LTH1E20Y', 'NSC 203450', 'C6H15ClN4O2', '(2S)-2-amino-5-carbamimidamidopentanoic acid;hydrochloride', '(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride', 'AI3-18300', 'L-Argininexhydrochloride', 'L- arginine hydrochloride', 'l-arginine monochlorhydrate', 'EC 214-275-1', 'L-Arginine HCl (L-Arg)', 'ARGININE HCL [INCI]', 'SCHEMBL44977', 'Arginine hydrochloride (USP)', 'CHEMBL1200381', 'CHEBI:31235', 'HY-N0455A', 'DTXSID20883650', 'L-Arginine hydrochloride (JP17)', 'ARGININE HYDROCHLORIDE [MI]', 'L-Arginine, monohydrochloride, L-', 'ARGININE, L-, HYDROCHLORIDE', 'ARGININE HYDROCHLORIDE [USAN]', 'CCG-43265', 's3174', 'ARGININE HYDROCHLORIDE [VANDF]', '(S)-(+)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid monohydrochloride', 'AKOS015906195', 'AKOS015924214', 'ARGININE HYDROCHLORIDE [MART.]', 'L-ARGININE HYDROCHLORIDE [JAN]', 'AM81503', 'ARGININE HYDROCHLORIDE [USP-RS]', 'ARGININE HYDROCHLORIDE [WHO-DD]', 'CS-2046', 'DS-2054', 'AC-23975', 'L-ARGININE MONOHYDROCHLORIDE [FCC]', 'ARGININE HYDROCHLORIDE [ORANGE BOOK]', 'DB-029943', 'A0528', 'ARGININE HYDROCHLORIDE [EP MONOGRAPH]', 'CS-0368604', 'ARGININE HYDROCHLORIDE [USP MONOGRAPH]', 'A-8580', 'D01126', 'D70773', 'EN300-249105', 'A802447', 'Arginine Hydrochloride (L-Arginine Hydrochloride)', 'L-Arginine monohydrochloride, Vetec(TM), 98.5%', 'J-521633', 'SR-01000075479-3', 'Q27277776', 'L-Arginine hydrochloride, SAJ special grade, >=99.0%', 'L-Arginine monohydrochloride, BioUltra, >=99.5% (AT)', 'L-Arginine monohydrochloride, Vetec(TM) reagent grade, >=98%', 'L-Arginine monohydrochloride, reagent grade, >=98% (HPLC), powder', 'Arginine hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Arginine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'L-Arginine monohydrochloride, certified reference material, TraceCERT(R)', 'Arginine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Arginine monohydrochloride, not synthetic, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-arginine', 'L-Arginine (hydrochloride)', '1119-34-2']	174.111676	-1.548099999999999	missing	mcebio	pluskal_mce_1D3_J2_id
PAFLSMZLRSPALU-MRVPVSSYSA-N	PAFLSMZLRSPALU	O=C(O)C(O)Cc1cc(O)c(O)cc1	O=C(O)[C@H](O)Cc1cc(O)c(O)cc1	Danshensu	"['Danshensu', '76822-21-4', 'Salvianic acid A', '(R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid', 'Dan shen suan A', 'Salianic acid A', '(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid', 'UNII-4GF33A5PAJ', 'DS-182', '4GF33A5PAJ', 'Benzenepropanoic acid, alpha,3,4-trihydroxy-, (alphaR)-', 'CHEMBL4218391', 'DTXSID60469215', 'Benzenepropanoic acid, a,3,4-trihydroxy-, (aR)-', '(2R)-3-(3,4-dihydroxyphenyl)lactic acid', '(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid', '(R)-3-(3,4-dihydroxyphenyl)lactate', 'Dan shen suan A;Salvianic acid A', 'SCHEMBL18469325', 'CHEBI:71572', 'DTXCID70420034', 'BCP28285', 'HY-N1913', 'BDBM50594969', 'MFCD09750417', 's4741', 'AKOS006328573', 'AC-7985', 'CCG-266569', 'CS-5614', 'NCGC00507734-01', 'AS-67314', 'C22038', 'r-(+)-beta-(3,4-dihydroxyphenyl)-lactic acid', 'A865407', 'W-203757', 'Q10395557', 'BENZENEPROPANOIC ACID, .ALPHA.,3,4-TRIHYDROXY-, (.ALPHA.R)-', ""(R)-a,3,4-Trihydroxybenzenepropanoic acid;  3-(3',4'-Dihydroxyphenyl)-(2R)-lactic acid;  Dan shen suan A;  Salvianic acid A;Danshensu"", 'TO9', 'Dan shen suan A; Salvianic acid A', 'Danshensu', 'Danshensu', '76822-21-4']"	198.052823	-0.8937300000000001	missing	mcebio	pluskal_mce_1D3_J2_id
KBEZZLAAKIIPFK-NJAFHUGGSA-N	KBEZZLAAKIIPFK	Cc1cc2c(cc1)CC1C3CCCCC23CCN1C	Cc1cc2c(cc1)C[C@H]1[C@H]3CCCC[C@@]23CCN1C	Dimemorfan	['Dimemorfan', 'Dimemorfan [INN]', '3,17-Dimethylmorphinan', '36309-01-0', '36304-82-2', '(+)-3,17-Dimethylmorphinan', '623OAC38YU', 'N,3-Dimethylmorphinan', 'Dimemorfane', 'Dimemorphan', '(1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene', 'Dimemorfano', 'Dimemorfanum', 'd-3-Methyl-N-methylmorphinan', '3,N-Dimethylmorphinan', 'AT 17', 'Dimemorfane [INN-French]', 'Dimemorfanum [INN-Latin]', 'Dimemorfano [INN-Spanish]', 'UNII-623OAC38YU', '3,N-Dimethylmorphinan [IUPAC]', 'EINECS 252-963-3', 'DIMEMORFAN [MI]', 'DIMEMORFAN [WHO-DD]', 'SCHEMBL499349', 'CHEMBL2106325', 'CHEBI:135048', 'BDBM587503', 'DTXSID301043335', 'DB13810', 'US11535596, Compound Dimemorfan (DIM)', 'NS00089284', 'Q5277240', 'Morphinan, 3,17-dimethyl-, (9alpha,13alpha,14alpha)-', '36304-84-4', 'Dimemorfan (phosphate)', 'dimemorfan phosphate', 'Astomin', 'Dimemorfan phosphate [JAN]', 'S203Y5Y1QP', 'DTXSID4048723', '(1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid', 'Gentus', 'AT-17 phosphate', 'UNII-S203Y5Y1QP', 'EINECS 252-958-6', 'd-3-Methyl-N-methylmorphinan phosphate', 'NCGC00182065-02', 'SCHEMBL355270', 'CHEMBL3188434', 'DTXCID7028649', 'DIMEMORFAN PHOSPHATE [MI]', '3,17-Dimethyl-9-alpha,13-alpha,14-alpha-morphinan phosphate', 'GLXC-26475', '(9-alpha,13-alpha,14-alpha)-3,17-Dimethylmorphinan phosphate', 'HY-B2215', 'Tox21_113138', '(9alpha,13alpha,14alpha)-3,17-Dimethylmorphinan dihydrogen phosphate', 'DIMEMORFAN PHOSPHATE [MART.]', 's5280', 'DIMEMORFAN PHOSPHATE [WHO-DD]', 'AKOS015994725', 'CCG-268065', 'CS-7664', 'KS-1259', '3,17-DIMETHYLMORPHINAN PHOSPHATE', 'CAS-36304-84-4', 'MORPHINAN, 3,17-DIMETHYL-, PHOSPHATE (1:1)', 'Q27288466', 'Morphinan, 3,17-dimethyl-, (9-alpha,13-alpha,14-alpha)-, phosphate (1:1)', 'Dimemorfan', 'Dimemorfan (phosphate)', '36304-84-4']	255.1987	3.519090000000002	missing	mcebio	pluskal_mce_1D3_J2_id
RGWHQCVHVJXOKC-SHYZEUOFSA-N	RGWHQCVHVJXOKC	Nc1nc(=O)n(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1	dCTP	"['dCTP', 'Deoxycytidine triphosphate', '2056-98-6', ""2'-Deoxycytidine 5'-triphosphate"", ""Deoxycytidine 5'-triphosphate"", ""2'-deoxycytidine-5'-triphosphate"", ""Cytidine 5'-(tetrahydrogen triphosphate), 2'-deoxy-"", 'deoxy-CTP', 'CHEBI:16311', 'deoxycytidine-triphosphate', '((2R,3S,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', ""2'-Deoxycytidine 5'-(tetrahydrogen triphosphate)"", '102783-51-7', 'EINECS 218-153-9', ""Deoxy-5'-CTP"", ""2'-dCTP"", ""5'-dCTP"", 'Epitope ID:149168', 'SCHEMBL42135', ""deoxycytidine-5'-triphosphate"", 'CHEMBL560403', ""Cytidine, 2'-deoxy-, 5'-(tetrahydrogen triphosphate)"", 'DTXSID60942755', ""Cytidine, 2'-deoxy-, triphosphate"", 'BDBM50480766', 'AKOS024464457', 'CS-6402', 'DB03258', '[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate', '[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', ""2''''-Deoxycytidine 5''''-Triphosphate"", 'HY-101400', 'NS00014816', 'C00458', 'Q424680', '2a(2)-Deoxycytidine 5a(2)-(tetrahydrogen triphosphate)', '((2R,3S,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methyltetrahydrogentriphosphate', '[[[(2R,3S,5R)-5-(4-Amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid', '2(1H)-pyrimidinone, 4-amino-1-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-beta-D-erythro-pentofuranosyl]-', '4-amino-1-[2-deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl]pyrimidin-2(1H)-one', 'dCTP; 2′-Deoxycytidine-5′-triphosphate', 'dCTP', 'Deoxycytidine triphosphate', '2056-98-6']"	466.989597	-0.6635200000000001	missing	mcebio	pluskal_mce_1D3_J2_id
KMXMLAGYNHELHA-UHFFFAOYSA-N	KMXMLAGYNHELHA	O=S(=O)(O)c1cc(O)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1	O=S(=O)(O)c1cc(O)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1	3316-02-7	['3316-02-7', 'zeta-Stat', '1,3,6-Naphthalenetrisulfonic acid, 8-hydroxy-', '8-hydroxynaphthalene-1,3,6-trisulfonic acid', '3,6-Naphthalenetrisulfonicacid,8-hydroxy-1', '1-Naphthol-3,6,8-trisulfonic acid', '995HWE6PJS', 'NSC-37044', '8-Hydroxynaphthalene-1,3,6-trisulphonic acid', 'NSC37044', '??-Stat', 'UNII-995HWE6PJS', 'zeta-Stat (ZETA-STAT)', '1-Naphthol,6,8-trisulfo-', 'zeta-Stat (ZETA-STAT)?', 'CBDivE_016138', 'CHEMBL453929', 'SCHEMBL2928135', 'DTXSID0062971', '1-Naphthol, 3,6,8-trisulfo-', '1-Naphthol-3,8-trisulfonic acid', 'KMXMLAGYNHELHA-UHFFFAOYSA-N', 'EINECS 222-008-5', 'NSC 37044', 'AKOS040754612', 'MS-26317', '1-Hydroxy-3,8-naphthalenetrisulfonic acid', 'HY-123979', '1,6-Naphthalenetrisulfonic acid, 8-hydroxy-', '1-Hydroxy-3,6,8-naphthalenetrisulfonic acid', 'CS-0088118', 'NS00049495', 'G12089', '1,3,6-NAPHTHALENETRISULPHONIC ACID, 8-HYDROXY-', '8-Hydroxy-1,3,6-naphthalenetrisulfonic acid', 'FT-0775271', 'ζ-Stat', '3316-02-7', 'ζ-Stat', '3316-02-7']	383.927959	-0.9293599999999992	missing	mcebio	pluskal_mce_1D3_J2_id
ZJAOAACCNHFJAH-UHFFFAOYSA-N	ZJAOAACCNHFJAH	O=C(O)P(=O)(O)O	O=C(O)P(=O)(O)O	foscarnet	['foscarnet', 'Phosphonoformic acid', 'Phosphonoformate', 'Carboxyphosphonic acid', '4428-95-9', 'Foscarmet', 'Foscavir', 'phosphonocarboxylic acid', 'phosphonomethanoic acid', 'Dihydroxyphosphinecarboxylic acid oxide', 'Formic acid, phosphono-', 'UNII-364P9RVW4X', '364P9RVW4X', 'HSDB 8122', 'CHEBI:127780', 'Phosphinecarboxylic acid, dihydroxy-, oxide', 'dihydroxyphosphanecarboxylic acid oxide', 'CHEMBL666', 'DTXSID0048478', 'J05AD01', 'Phgosphonocarboxylic acid', 'NSC313410', 'Forscarnet', '1nki', 'Foscarnet (PFA)', 'Spectrum_001359', 'PFA & rIFN.alpha.A', 'Spectrum2_000668', 'Spectrum3_001484', 'Spectrum4_000840', 'Spectrum5_000932', 'FOSCARNET [VANDF]', 'phosphonoformic acid(PFA)', 'MSL & PFA', 'FOSCARNET [WHO-DD]', 'Phosphono-formic acid(PFA)', 'hydroxycarbonylphosphonic acid', 'SCHEMBL23633', 'BSPBio_003067', 'Foscarnet & IFN-.ALPHA.', 'KBioGR_001419', 'KBioSS_001839', 'DivK1c_000915', 'SPBio_000735', 'GTPL5497', 'DTXCID0028452', 'KBio1_000915', 'KBio2_001839', 'KBio2_004407', 'KBio2_006975', 'KBio3_002567', 'NINDS_000915', 'ZJAOAACCNHFJAH-UHFFFAOYSA-N', 'BDBM50011181', 'Phosphonoformic acid & IFN-.ALPHA.', 'AKOS006281397', 'DB00529', 'IDI1_000915', 'Phosphonoformic acid trisodium salt hexa', '(PFA)dihydroxyphosphinecarboxylic acid oxide', 'dihydroxyphosphinecarboxylic acid oxide(PFA)', 'NS00005428', 'C06456', 'EN300-708767', 'Q420387', '6-(2-Nitrophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', 'Phosphonoformate(trisodium) & Recombinant Alpha-A Interferon', 'Dihydroxyphosphinecarboxylic acid oxide and MSL, neutralizing monoclonal antibody', 'EHB 776', '63585-09-1', 'Foscarnet (sodium)', 'FOSCARNET SODIUM', 'Trisodium phosphonoformate', 'Triapten', 'Trisodium carboxyphosphate', 'Foscarnet sodique', 'Foscarneto sodico', 'Foscarnetum natricum', 'Phosphonoformic acid, trisodium salt', 'Foscarnetsodium', 'trisodium;phosphonatoformate', 'Foscarnet trisodium', 'Sodium phosphonatoformate', 'Foscavir (TN)', 'Foscarnet sodium anhydrous', 'A-29622', '8C5OQ81LWT', 'EHB-776', 'Foscarnet sodium hydrate', 'Phosphinecarboxylic acid, dihydroxy-, oxide, trisodium salt', 'DTXSID6023078', 'CHEBI:141644', 'NSC-313410', 'NSC-758148', 'NCGC00094941-01', 'Foscarnet sodico', 'trisodium dioxidophosphinecarboxylate oxide', 'Foscarnet sodico [Spanish]', 'Foscarnet sodique [French]', 'DTXCID603078', 'Foscarnetum natricum [Latin]', 'CHEMBL754', 'Trisodium phosphonoformate;Phosphonoformic acid trisodium salt', 'Virudin', 'Gefin', 'Foscarnet sodique [INN-French]', 'Foscarneto sodico [INN-Spanish]', 'Foscarnetum natricum [INN-Latin]', 'DRG-0017', 'CAS-63585-09-1', 'A 29622', 'UNII-8C5OQ81LWT', 'Dihydroxyphosphinecarboxylic acid oxide trisodium salt', 'phosphonoformic acid trisodium salt', 'trisodium carboxyphosphate (anhydrous)', 'trisodium phosphonoformate (anhydrous)', 'Foscarnet sodium [USAN:USP:INN:BAN]', 'trisodium dioxidophosphanecarboxylate oxide', 'Foscarnet sodium (USP/INN)', 'FOSCARNET SODIUM [MI]', 'SPECTRUM1502019', 'FOSCARNET SODIUM [INN]', 'Foscarnet sodium Assay Standard', 'HMS502N17', 'FOSCARNET SODIUM [WHO-DD]', 'HMS1921D18', 'HMS2092N15', 'HMS3651J20', 'BCP14044', 'Tox21_111364', 'CCG-40026', 's3076', 'AKOS003599741', 'AKOS015951387', 'Tox21_111364_1', 'AC-2085', 'KS-1418', 'NSC 313410', 'NSC 758148', 'NCGC00094941-02', 'NCGC00178317-03', 'AC-19808', 'DB-054506', 'FT-0626544', 'SW220295-1', 'D00579', 'D78325', 'Q27225687', 'PHOSPHINECARBOXYLIC ACID, 1,1-DIHYDROXY-, 1-OXIDE, SODIUM SALT (1:3)', 'Trisodium phosphonoformate; Phosphonoformic acid trisodium salt', 'foscarnet', 'Foscarnet (sodium)', '63585-09-1']	125.97181	-0.1579000000000001	missing	mcebio	pluskal_mce_1D3_J2_id
XWLUWCNOOVRFPX-UHFFFAOYSA-N	XWLUWCNOOVRFPX	O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O	O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O	Fosphenytoin	['Fosphenytoin', '93390-81-9', 'Cerebyx', '(3-Phosphoryloxymethyl)phenytoin', 'Fosfenitoina [INN-Spanish]', 'Fosphenytoine [INN-French]', 'Fosphenytoinum [INN-Latin]', '(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl dihydrogen phosphate', 'Fosphenytoin (INN)', 'NP-06', 'CHEBI:5165', 'DTXSID9044299', 'Sesquient', 'B4SF212641', 'Fosfenitoina', 'Fosphenytoine', 'Fosphenytoinum', '2,4-Imidazolidinedione, 5,5-diphenyl-3-((phosphonooxy)methyl)-', 'FOSPHENYTOIN [INN]', 'Fosphenytoin [INN:BAN]', '[(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methoxy]phosphonic acid', 'UNII-B4SF212641', 'HSDB 7523', 'FOSPHENYTOIN [MI]', '2,4-Imidazolidinedione, 5,5-diphenyl-3-((phosphonooxy)methyl)-, (SP-4-2)-', 'FOSPHENYTOIN [HSDB]', 'FOSPHENYTOIN [VANDF]', 'SCHEMBL94254', 'BIDD:GT0220', 'FOSPHENYTOIN [WHO-DD]', 'GTPL7190', 'CHEMBL1201336', 'DTXCID7024299', 'XWLUWCNOOVRFPX-UHFFFAOYSA-N', 'HY-B1657', 'Tox21_113670', 'DB01320', 'NCGC00249894-01', 'CAS-93390-81-9', 'CS-0013613', 'NS00014335', 'C07840', 'D07993', 'EN300-18563827', 'Q5473363', '3-(HYDROXYMETHYL)-5,5-DIPHENYLHYDANTOIN, PHOSPHATE (ESTER)', '[(2-hydroxy-5-oxo-4,4-diphenyl-4,5-dihydro-1H-imidazol-1-yl)methoxy]phosphonic acid', 'FT-0738599', '92134-98-0', 'Fosphenytoin (disodium)', 'Fosphenytoin sodium', 'Fosphenytoin disodium salt', 'Pro-Epanutin', 'CI 982', 'CI-982', 'Fosphenytoin (sodium)', 'ACC-9653', 'ACC-9653-010 (sodium salt)', 'disodium;(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate', '3-(Hydroxymethyl)-5,5-diphenylhydantoin, disodium phosphate (ester)', '7VLR55452Z', '92134-98-0 (sodium)', 'ACC-9653-010', '2,4-Imidazolidinedione, 5,5-diphenyl-3-((phosphonooxy)methyl)-, disodium salt', 'Fosphenytoin disodium', 'Sodium (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate', 'Fosphenytoinsodium', 'ACC 9653', 'Fosphenytoin sodium [USAN]', 'Fosphenytoin_Sodium', 'Fosphenytoin disodium salt hydrate', 'ACC 9653-010', 'Fostoin', 'UNII-7VLR55452Z', 'Fosphenytoin sodium [USAN:USP]', 'Phosphenytoin sodium', 'Cerebyx (TN)', 'Fosphenytoin sodium salt', 'CHEMBL919', 'Fosphenytoin sodium (USP)', 'SCHEMBL119417', 'NPC-06', 'DTXSID1044271', 'FOSPHENYTOIN SODIUM [VANDF]', 'BCP13859', 'FOSPHENYTOIN SODIUM [MART.]', 'disodium,(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate', 'FOSPHENYTOIN SODIUM [USP-RS]', 'FOSPHENYTOIN SODIUM [WHO-DD]', '5,5-diphenyl-3-[(phosphonooxy)methyl]-2,4-imidazolidinedione disodium salt', 'AKOS015915510', 'AC-1705', 'FOSPHENYTOIN DISODIUM SALT [MI]', 'FOSPHENYTOIN SODIUM [ORANGE BOOK]', 'FOSPHENYTOIN SODIUM [USP IMPURITY]', 'FOSPHENYTOIN SODIUM [USP MONOGRAPH]', 'DB-057291', 'FT-0630980', 'D02096', 'D81920', 'A844152', 'ACC 9653 pound>>ACC9653 pound>>ACC-9653', 'Q27268914', 'disodium (2,5-dioxo-4,4-diphenyl-1-imidazolidinyl)methyl phosphate', 'disodium [2,5-bis(oxidanylidene)-4,4-diphenyl-imidazolidin-1-yl]methyl phosphate', 'Fosphenytoin', 'Fosphenytoin (disodium)', '92134-98-0']	362.066773	1.4393799999999997	missing	mcebio	pluskal_mce_1D3_J2_id
RZZPDXZPRHQOCG-OJAKKHQRSA-O	RZZPDXZPRHQOCG	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	citicholine	"['citicholine', 'citicoline', 'CDP-choline(1+)', 'CDP-choline', 'Nicholin', 'Somazina', 'Citidoline', 'Cytidoline', 'Difosfocin', 'Cyscholin', 'Haocolin', 'Niticolin', 'Recofnan', 'Recognan', 'Suncholin', 'Colite', 'Ensign', '987-78-0', 'Cytidine diphosphocholine', 'Cytidine diphosphorylcholine', 'Choline cytidine diphosphate', 'Cytidine choline diphosphate', 'cytidine diphosphate choline', 'Nicolin', 'Cereb', ""Choline 5'-cytidine diphosphate"", ""Cytidine 5'-diphosphate choline"", 'Cytidine diphosphate choline ester', 'Citifar', 'Corenalin', 'Hornbest', 'Neucolis', 'Sintoclar', 'Somazine', 'Reagin', 'Rexort', 'Audes', 'Emicholine F', 'CDP-choline (1+)', ""cytidine-5' diphosphocholine"", 'SCHEMBL8303928', 'CHEBI:49086', 'Cytidine 5-diphosphate-trihydrogen', 's5362', ""cytidine-5'-pyrophosphate-hydroxycholine"", 'PD063018', 'P-hydroxide[2-(trimethylammonio)ethyl] ester', 'Q421308', ""5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine"", '2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-N,N,N-trimethylethan-1-aminium', 'IP-302', 'Alphcolin', 'Hipercol', 'Trausan', 'Neurex', 'Neurox', 'Cytidil diphosphocholine', 'cytidine-5-diphosphocholine', 'D02CFP', '33818-15-4', 'Citicoline (sodium)', ""cytidine 5'-diphosphocholine"", 'Citicolinum', 'Citicolina', 'CDP-colina', 'cyticholine', ""Cytidine 5'-diphosphoric choline"", 'Cytidindiphosphocholin', ""Cytidine 5'-(choline diphosphate)"", ""Cytidine 5'-(cholinyl pyrophosphate)"", 'citidin difosfato de colina', 'Emicholin', 'Meibis', 'CDP-cholin', 'Cytidinediphosphoric choline', ""[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM"", ""Cytidine 5'-(trihydrogen diphosphate), P'-(2-(trimethylammonio)ethyl) ester, inner salt"", 'IP 302', ""Choline cytidine 5'-pyrophosphate ester"", ""Choline, ester with cytidine 5'-pyrophosphate"", 'CDP-cholin [German]', 'CDP-colina [Spanish]', 'Startonyl', 'Ubelin', 'Citicoline [INN:JAN]', 'Citicolinum [INN-Latin]', 'Citicolina [INN-Spanish]', '536BQ2JVC7', 'CHEBI:16436', '{2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium', '2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)-N,N,N-trimethylethanaminium', 'Cytidindiphosphocholin [German]', 'Cytidine diphosphate cholin ester', 'EINECS 213-580-7', 'Citidin difosfato de colina [Spanish]', 'Cytidine 5-diphosphocholine', 'NSC 122002', 'BRN 4170138', 'UNII-536BQ2JVC7', ""Cytidine, 5'-pyrophosphate, ester with choline"", ""Cytidine 5'-(trihydrogen diphosphate), P'-[2-(trimethylammonio)ethyl] ester, inner salt"", 'Nicholin (TN)', 'Citicoline (JP17/INN)', 'cytidine diphosphate-choline', 'CDP-choline (neutral charge)', 'SCHEMBL221081', 'DTXSID9048431', 'MFCD00868097', 'AKOS025312525', 'CCG-269597', 'DB04290', 'DB12153', ""Choline, hydroxide, 5'-ester with cytidine 5'-(trihydrogen pyrophosphate), inner salt"", ""Cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester, hydroxide, inner salt"", 'C3438', 'C00307', 'D00057', 'D81851', 'EN300-7398882', 'A847982', 'W-100063', 'Q28529682', ""5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine"", ""Cytidine 5'-(trihydrogen diphosphate), P'-[2-(trimethylammonio)ethyl]ester, inner salt"", 'HY-B0739A', 'CS-0013676', ""Cytidine diphosphate-choline (sodium); CDP-Choline (sodium); Cytidine 5'-diphosphocholine (sodium)"", 'citicholine', 'Citicoline (sodium)', '33818-15-4']"	489.114607	-1.0792199999999987	missing	mcebio	pluskal_mce_1D3_J2_id
FVTCRASFADXXNN-SCRDCRAPSA-N	FVTCRASFADXXNN	Cc1cc2c(cc1C)n(CC(O)C(O)C(O)COP(=O)(O)O)c1nc(=O)[nH]c(=O)c-1n2	Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1nc(=O)[nH]c(=O)c-1n2	flavin mononucleotide	"['flavin mononucleotide', ""Riboflavin 5'-phosphate"", 'Vitamin B2 phosphate', '146-17-8', 'Riboflavine phosphate', ""Riboflavin 5'-monophosphate"", 'RIBOFLAVIN PHOSPHATE', 'Riboflavin monophosphate', ""Riboflavin 5'-(dihydrogen phosphate)"", 'Flanin', 'Flavol', 'Flavine mononucleotide', 'Riboflavin mononucleotide', ""Riboflavine 5'-phosphate"", 'Riboflavine dihydrogen phosphate', 'FMN', 'Riboflavine monophosphate', ""Riboflavine 5'-monophosphate"", 'Riboflavin-5-phosphate', 'E101a', '7N464URE7E', 'CHEBI:17621', 'Vitamin B2 (riboflavin-5-phosphate)', '[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate', '1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol', '{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid', 'BRN 0068086', '(2R,3S,4S)-5-(7,8-Dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen phosphate', ""Riboflavine-5'-phosphate"", 'UNII-7N464URE7E', '1akq', '1akr', '1akt', '1akw', '1azl', '1czk', '1czl', '1czr', '1flm', '1nox', 'Flavinmononucleotid', ""Riboflavin, 5'-(dihydrogenphosphate)-"", 'EINECS 205-664-7', '1c7f', 'Alloxazine mononucleotide', ""Riboflavin-5'-phosphate na"", 'SCHEMBL41133', 'riboflavin-5-phosphate-sodium', '4-26-00-02554 (Beilstein Handbook Reference)', ""Riboflavin 5''''-Phosphate"", 'GTPL5185', 'CHEMBL1201794', 'DTXSID8023559', 'Riboflavine 5-phosphate (6CI)', 'SCHEMBL21544837', 'HY-B0964A', ""RIBOFLAVIN 5''-PHOSPHATE"", 'FLAVIN MONONUCLEOTIDE [MI]', ""Riboflavin5'-(dihydrogenphosphate)"", 'RIBOFLAVIN PHOSPHATE [VANDF]', 'BDBM50421345', 'RIBOFLAVIN PHOSPHATE [WHO-DD]', 'AKOS027326698', 'DB03247', 'CS-0013780', 'NS00069356', 'C00061', 'EN300-6477229', ""Riboflavine phosphate (Riboflavine 5'-phosphate)"", 'Q376061', ""Riboflavin 5'-(dihydrogen phosphate) (8CI,9CI)"", ""Benzo[g]pteridine, riboflavin 5'-(dihydrogen phosphate) deriv."", 'D-ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-, 5-(dihydrogen phosphate)', ""Riboflavine 5'-(dihydrogen phosphate)"", '130-40-5', 'Riboflavin (phosphate sodium)', 'riboflavin sodium phosphate', ""Riboflavin 5'-phosphate sodium"", ""Riboflavin-5'-phosphate sodium"", 'Photrexa', 'RIBOFLAVIN PHOSPHATE SODIUM', 'FMN-Na', 'RIBOFLAVIN 5-PHOSPHATE SODIUM', 'Vitamin B2 Phosphate Sodium Salt', ""Riboflavin 5'-monophosphate sodium salt"", ""Riboflavin 5'-phosphate sodium anhydrous"", ""Sodium riboflavin 5'-phosphate"", 'Lactoflavin Phosphate Sodium Salt', 'Sodium Riboflavin Phosphate', '957E53WV42', ""Riboflavin 5'-(dihydrogen phosphate), sodium salt (1:1)"", 'Photrexa Viscous In Dextran 20%', 'PHOTREXA VISCOUS', 'INS NO.101(II)', 'INS-101(II)', 'Riboflavin sodium phosphate [JAN]', 'E-101(II)', 'NSC-759230', ""Riboflavin 5'-(dihydrogen phosphate), monosodium salt"", 'Riboflavina 5 fosfato de sodio', 'UNII-957E53WV42', 'Infuvite (TN)', 'EINECS 204-988-6', 'EINECS 244-868-0', ""Riboflavin 5'-(sodium hydrogen phosphate)"", 'SCHEMBL26122', ""Riboflavin 5'-(dihydrogen phosphate), sodium salt"", ""Riboflavine-5'-phosphate sodium"", 'CHEBI:32098', 'Riboflavin Sodium Phosphate,(S)', 'DTXSID80889330', 'Flavin Mononucleotide Sodium Salt', 'HY-B0964', 'Riboflavin sodium phosphate (JP17)', 'Flavin Mononucleotide Monosodium Salt', 'MFCD00065362', 'CCG-269524', 'CS-4449', 'NSC 759230', 'Riboflavin monophosphate monosodium salt', '22251-85-0', 'E106', 'SODIUM RIBOFLAVIN PHOSPHATE [INCI]', 'RIBOFLAVIN SODIUM PHOSPHATE [MART.]', 'RIBOFLAVIN SODIUM PHOSPHATE ANHYDROUS', 'R0023', 'R0249', 'RIBOFLAVIN SODIUM PHOSPHATE [WHO-DD]', 'D01622', 'A806082', 'FLAVIN MONONUCLEOTIDE MONOSODIUM SALT [MI]', 'RIBOFLAVIN SODIUM PHOSPHATE [EP MONOGRAPH]', 'W-108348', 'Q27271760', 'Sodium (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl hydrogen phosphate', 'sodium (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl hydrogenphosphate', 'sodium [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate dihydrate;Riboflavin phosphate sodium', 'sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate', ""FMN-Na; Riboflavin 5'-phosphate sodium; Vitamin B2 Phosphate Sodium Salt"", 'flavin mononucleotide', 'Riboflavin (phosphate sodium)', '130-40-5']"	456.104615	-0.7246400000000002	missing	mcebio	pluskal_mce_1D3_J3_id
RJFAYQIBOAGBLC-BYPYZUCNSA-N	RJFAYQIBOAGBLC	C[Se]CCC(N)C(=O)O	C[Se]CC[C@H](N)C(=O)O	L-selenomethionine	['L-selenomethionine', '3211-76-5', 'L-(+)-Selenomethionine', 'Seleno-L-methionine', 'Selenium-L-methionine', '(S)-2-Amino-4-(methylselanyl)butanoic acid', 'L-Selenomethioninum', 'SeMet', '(S)-2-Amino-4-(methylseleno)butyric acid', '(S)-2-Amino-4-(methylseleno)butanoic acid', '(2S)-2-amino-4-(methylseleno)butanoic acid', '(2S)-2-amino-4-methylselanylbutanoic acid', 'Butyric acid, 2-amino-4-(methylselenyl)-, L-', 'Butanoic acid, 2-amino-4-(methylseleno)-, (S)-', 'MFCD00037210', 'NSC-760370', '964MRK2PEL', 'DTXSID8046824', 'CHEBI:30021', 'NCGC00181044-01', 'Selenomethionine [USAN]', 'MSE', '(2s)-2-amino-4-(methylselanyl)butanoic acid', 'SelenoSource AF 2000', 'C5H11NO2Se', 'UNII-964MRK2PEL', 'Butanoic acid, 2-amino-4-(methylseleno)-, (2S)-', '(2S)-2-amino-4-methylselanyl-butanoic acid', 'Megavite RX', 'Seleno-DL-methionine;DL-Selenomethionine', 'Methionine, seleno-', 'DIPROPYLSULFATE', 'Seleno-D,L-methionine', 'L(+)-Selenomethionine', 'bmse000169', 'SELENOMETHIONINE, L-', '(s)-(+)-2-amino-4-(methylseleno)butanoic acid', 'SCHEMBL63322', 'SELENOMETHIONINE [MI]', 'SELENOMETHIONINE [HSDB]', 'CHEMBL113178', 'DTXCID6026824', 'L-SELENOMETHIONINE [FCC]', 'SELENOMETHIONINE [MART.]', 'HY-B1000A', 'SELENOMETHIONINE [USP-RS]', 'SELENOMETHIONINE [WHO-DD]', 'RJFAYQIBOAGBLC-BYPYZUCNSA-N', '2-amino-4-(methylseleno)butanoate', 'HMS3264C04', 'Pharmakon1600-01506163', '2-Amino-4-(methylselenyl)butyrate', 'AMY18854', 'Tox21_112692', 'NSC760370', 's3973', 'AKOS015853989', 'AKOS015889703', 'AC-5676', 'CCG-207973', 'CS-5178', 'DB11142', 'NSC 760370', '(S)-2-Amino-4-(methylseleno)butanoate', 'NCGC00181044-04', '(2S)-2-amino-4-(methylseleno)butanoate', '(S)-2-amino-4-(methylseleno)-Butanoate', 'CAS-3211-76-5', 'L-2-amino-4-(methylselenyl)-Butyric acid', 'NS00074298', 'S0442', '(S)-2-amino-4-(methylseleno)-Butanoic acid', 'Seleno-L-methionine, >=98% (TLC), powder', 'C05335', 'F20529', 'AB01563198_01', 'A821136', 'J-018640', 'Q27096144', '.ALPHA.-AMINO-.GAMMA.-(METHYLSELENO)BUTYRIC ACID', '2905D820-1EFF-4468-93D0-BD1605569F30', 'Selenomethionine, United States Pharmacopeia (USP) Reference Standard', 'Bio sel-5000', 'L-Selenomethionine trit 0.5%', 'BioSel 5000 L-Selenomethionine', 'L-selenomethionine', 'L-SelenoMethionine', '3211-76-5']	196.9955	-0.0409999999999999	missing	mcebio	pluskal_mce_1D3_J3_id
AYFVYJQAPQTCCC-STHAYSLISA-N	AYFVYJQAPQTCCC	CC(O)C(N)C(=O)O	C[C@H](O)[C@@H](N)C(=O)O	D-threonine	['D-threonine', '632-20-2', 'H-D-Thr-OH', '(2R,3S)-2-amino-3-hydroxybutanoic acid', 'DL-Threonine', '(R)-Threonine', 'Threonine, D-', 'D-(+)-Threonine', 'D-Threonin', 'D-2-Amino-3-hydroxybutyric acid', 'SG6FYY47DD', 'CHEBI:16398', 'MFCD00064269', '80-68-2', 'D-thr', 'DTH', '144-98-9', 'EINECS 211-171-8', 'NSC 46702', 'BRN 1721643', 'MFCD00063722', 'NSC-46702', '(+/-)-2-Amino-3-hydroxybutyric acid', '(2R,3S)-2-Amino-3-hydroxybutyric acid', 'UNII-SG6FYY47DD', 'DL-Threonine (Allo-Free)', 'SCHEMBL92731', '4-04-00-03171 (Beilstein Handbook Reference)', 'D-Threonine (H-D-Thr-OH)', '2-Amino-3-hydroxy-butyric acid', 'CHEMBL1232386', 'DTXSID70859087', 'D-Threonine, >=98% (TLC)', 'DL-Threonine, >=95% (titration)', 'ZH0031', 'AKOS015840144', 'D-alpha-Amino-beta-hydroxybutyric acid', 'AM82240', 'CS-W013590', 'HY-W012874', '(2R,3S)-2-amino-3-hydroxybutanoicacid', 'AC-24067', 'DS-16710', 'T0228', 'A20670', 'C00820', 'EN300-196503', 'D-Threonine, Vetec(TM) reagent grade, >=98%', 'Q44073885', 'Z1203577993', '(2R,3S)-2-Amino-3-hydroxybutyric acid;d-(+)-threonine', 'D57BF915-CA9E-4A6F-874D-0574B46391E4', 'DL-Threonine, BioReagent, suitable for cell culture, suitable for insect cell culture', 'Allo-DL-threonine', '6028-28-0', 'DL-Threonine hydrate (2:1)', 'ACT02361', 'D-threonine', 'D-Threonine', '632-20-2']	119.058243	-1.2208999999999997	positive	mcebio	pluskal_mce_1D3_J3_id
LJCWONGJFPCTTL-SSDOTTSWSA-N	LJCWONGJFPCTTL	NC(C(=O)O)c1ccc(O)cc1	N[C@@H](C(=O)O)c1ccc(O)cc1	22818-40-2	['22818-40-2', 'D-4-Hydroxyphenylglycine', '4-Hydroxy-D-phenylglycine', 'D(-)-4-Hydroxyphenylglycine', 'H-D-PHG(4-OH)-OH', 'D-(-)-4-Hydroxyphenylglycine', '(R)-2-AMINO-2-(4-HYDROXYPHENYL)ACETIC ACID', 'D-N-(4-Hydroxyphenyl)glycine', '(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid', 'D-P-HYDROXYPHENYLGLYCINE', '(R)-alpha-Amino-4-hydroxybenzeneacetic acid', '4-Hydroxyphenylglycine, D-(-)-', 'p-hydroxy-D-phenylglycine', 'Benzeneacetic acid, a-amino-4-hydroxy-, (aR)-', 'PCM9OIX717', '(2R)-amino(4-hydroxyphenyl)acetic acid', 'P-hydroxy-(R)-phenylglycine', '(R)-2-(4-HYDROXYPHENYL)GLYCINE', '4-HYDROXY-D-(-)-2-PHENYLGLYCINE', 'D-(-)-p-Hydroxyphenylglycine', 'CHEBI:15695', 'MFCD00004262', '(R)-(4-HYDROXYPHENYL)GLYCINE', 'D-(-)-amino(4-hydroxyphenyl)acetic acid', '(2R)-amino(4-hydroxyphenyl)ethanoic acid', 'D-2-amino-2-(p-hydroxyphenyl)acetic acid', 'D-(-)-2-(P-HYDROXYPHENYL)GLYCINE', '(R)-Ethyl 2-amino-2-(4-hydroxyphenyl)acetate', 'UNII-PCM9OIX717', 'Benzeneacetic acid, .alpha.-amino-4-hydroxy-, (.alpha.R)-', 'EINECS 245-247-7', 'Cefprozil impurity A', '(alphaR)-alpha-Amino-4-hydroxybenzeneacetic acid', 'd-4-hydroxyphenylglicyne', 'D-4-Hydroxyphenylglycine?', 'Epitope ID:117718', 'EC 245-247-7', 'SCHEMBL124861', 'D-?-(4-hydroxyphenyl)glycine', 'Benzeneacetic acid, alpha-amino-4-hydroxy-, (alphaR)-', 'D-alpha-(4-hydroxyphenyl)glycine', 'DTXSID401014840', '(R)-(4-Hydroxyphenyl)glycine; (R)-2-(4-Hydroxyphenyl)glycine; 4-Hydroxy-D-phenylglycine; D-(-)-2-(4-Hydroxyphenyl)glycine; D-(-)-2-(p-Hydroxyphenyl)glycine', '4-Hydroxy-D-phenylglycine, >=98%', 'D-(-)-2-(4-Hydroxyphenyl)glycine', 'AKOS006281607', 'AKOS015924172', 'AC-1085', 'DB04308', '(R)--Amino-4-hydroxybenzeneacetic acid', 'D-.ALPHA.-P-HYDROXYPHENYLGLYCINE', 'NCGC00164509-02', 'AS-12542', 'HY-34588', 'CEFPROZIL IMPURITY A [EP IMPURITY]', 'CEFADROXIL IMPURITY A [EP IMPURITY]', '(|AR)-|A-Amino-4-hydroxybenzeneacetic acid', 'AMOXICILLIN IMPURITY I [EP IMPURITY]', 'CS-0020117', 'GLYCINE, 2-(P-HYDROXYPHENYL)-, D-', 'H0758', 'NS00005440', 'C03493', 'D71081', 'EN300-105272', 'D-(-)-.ALPHA.-(4-HYDROXYPHENYL)GLYCINE', 'A816374', 'D-.ALPHA.-AMINO-4-HYDROXYPHENYLACETIC ACID', 'AMOXICILLIN TRIHYDRATE IMPURITY I [EP IMPURITY]', 'CEFADROXIL MONOHYDRATE IMPURITY A [EP IMPURITY]', 'CEFPROZIL MONOHYDRATE IMPURITY A [EP IMPURITY]', 'Q27095129', 'D-(-)-.ALPHA.-AMINO-4-HYDROXYPHENYLACETIC ACID', 'Z1198149764', '(R)-(-)-2-AMINO-2-(4-HYDROXYPHENYL)ACETIC ACID', '(.ALPHA.R)-.ALPHA.-AMINO-4-HYDROXYBENZENEACETIC ACID', 'Cefprozil impurity A, European Pharmacopoeia (EP) Reference Standard', '(2R)-2-azaniumyl-2-(4-hydroxyphenyl)acetate;(R)-2-Amino-2-(4-hydroxyphenyl)acetic Acid', 'D-alpha-(4-Hydroxy-phenyl)glycine, European Pharmacopoeia (EP) Reference Standard', 'Cefprozil EP Impurity A', '(-)-4-Hydroxy-D-phenylglycine, 98+%', 'Amoxicillin EP Impurity I; (2R)-2-Amino-2-(4-hydroxyphenyl)acetic acid; (R)-(4-Hydroxyphenyl)glycine; (R)-Ethyl 2-Amino-2-(4-hydroxyphenyl)acetate', 'D-(-)-4-Hydroxyphenylglycine; 4-Hydroxy-D-phenylglycine', '22818-40-2', 'D-4-Hydroxyphenylglycine', '22818-40-2']	167.058243	-0.0405200000000001	missing	mcebio	pluskal_mce_1D3_J3_id
AYFVYJQAPQTCCC-UHFFFAOYSA-N	AYFVYJQAPQTCCC	CC(O)C(N)C(=O)O	CC(O)C(N)C(=O)O	DL-Threonine	['DL-Threonine', '2-amino-3-hydroxybutanoic acid', '80-68-2', '7004-04-8', 'H-DL-Thr-OH', 'DL-2-Amino-3-hydroxybutanoic acid', '144-98-9', 'DL-allothreonine', 'H-DL-allo-Thr-OH', '2-amino-3-hydroxy-butanoic acid', 'DL-allo-Threonine', '760PJT2SS0', 'CHEBI:38263', 'Allothreonine, D-', 'Butanoic acid, 2-amino-3-hydroxy-', 'DL-Threonine (contains DL-Allothreonine)', 'WLN: QY1&YZVQ -L', 'Threonine #', 'Allothreonine, L-', 'Butanoic acid, [R-(R*,S*)]-', 'Allothreonine, DL-', 'D(-)-allo-Threonine', '29NAP6417F', 'NSC46701', 'MFCD00063722', 'NSC-41828', 'NSC-46702', 'NSC-206267', 'NSC-206283', 'NSC-206292', 'NCGC00164520-01', 'NCGC00164520-02', 'EINECS 205-645-3', '(3S)-2-AMINO-3-HYDROXYBUTANOIC ACID', 'THREONINE,(L)', 'SCHEMBL1479', 'UNII-760PJT2SS0', '2-amino-3-hydroxybutanoicacid', 'CHEMBL30037', 'UNII-29NAP6417F', 'DTXSID301015364', 'AMY25310', 'BCP16820', 'NSC16589', 'NSC41828', 'NSC46702', 'MFCD00066665', 'NSC 41828', 'NSC206267', 'NSC206283', 'NSC206292', 'AKOS000118925', 'AKOS016042347', 'Butyric acid, alpha-amino-beta-hydroxy-', 'AS-14237', 'SY018620', 'SY020053', 'SY024226', 'SY026984', 'L-Threonine 2-Amino-3-hydroxybutyric acid', 'A0214', 'CS-0154977', 'FT-0601219', 'FT-0604667', 'FT-0604670', 'FT-0624367', 'FT-0625423', 'FT-0625521', 'FT-0675201', 'NS00079068', 'NS00101103', 'T0229', 'T3105', 'EN300-18051', 'A20656', '2-Amino-3-hydroxybutanoic acid (H-DL-xiThr-OH)', 'A808305', 'SR-01000944947', 'J-008036', 'SR-01000944947-1', 'BUTYRIC ACID, .ALPHA.-AMINO-.BETA.-HYDROXY-', 'F3AB6CE6-3CF9-4C81-A7D7-7C21F24FDC0E', 'Q27117433', 'Q60662943', 'Z57127549', 'F2191-0228', '4-Chloro-8-(trifluoromethyl)quinoline-3-carboxylicethylester', '(s)-threonine;L-alpha-Amino-beta-hydroxybutyric acid;l-threonin;Threonin', '2303597-29-5', 'L-Threonine-13C', 'Theronine', 'laevo-threonine', 'MFCD00004526', 'MFCD00064268', 'MFCD00064269', 'BBL011585', 'STL163323', 'DB-047492', 'DB-054434', 'thr', '(2R,S),(3S,R)-2-Amino-3-hydroxybutyric Acid', '36676-50-3', 'DL-Threonine', 'DL-Threonine', '80-68-2']	119.058243	-1.2208999999999997	positive	mcebio	pluskal_mce_1D3_J3_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Citric acid bp', 'Citric acid,hydrous', 'Citric acid, hydrous', 'INS NO.330', 'INS-330', '10402-15-0', 'E-330', 'Citric acid-[13C6]', 'Citric Acid (Anhydrous)', 'citric acid (Fragrance Grade)', 'Citric Acid (Industrial Grade)', 'BBL002530', 'STK286098', '57644-54-9', 'Gastrodenol', 'SCHEMBL237099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, bismuth(3+) potassium salt(2:1:3)', 'Bismuth tripotassium dicitrate; Bismuth subcitrate', 'citric acid', 'Gastrodenol', '57644-54-9']	192.027003	-1.2484999999999995	negative	mcebio	pluskal_mce_1D3_J3_id
GLUJNGJDHCTUJY-UHFFFAOYSA-N	GLUJNGJDHCTUJY	CC(C)C(N)CC(=O)O	CC(C)C(N)CC(=O)O	3-Amino-4-methylpentanoic acid	['3-Amino-4-methylpentanoic acid', '5699-54-7', 'DL-Homo-beta-valine', 'beta-Leucine', 'DL-beta-Leucine', 'Pentanoic acid, 3-amino-4-methyl-', 'MFCD00800505', 'DL-|A-Leucine', '3-Amino-4-methyl-pentanoic acid', 'MFCD01076231', 'MFCD01076233', 'Pentanoic acid,3-amino-4-methyl-', 'a-Aminoisobutylessigsaure', 'bmse000466', 'Oprea1_308963', 'SCHEMBL545348', 'CHEBI:72772', 'DTXSID50863602', '()-3-Amino-4-methylvaleric acid', 'AMY30425', '()-3-Amino-4-methylpentanoic acid', 's6142', 'STK504550', 'AKOS000265956', 'AKOS016340111', 'AB88540', 'CS-W013424', 'DL-beta-Leucine, >=98.0% (NT)', 'HY-W012708', 'racemic 3-amino-4-methylpentanoic acid', 'PD099486', 'SY016724', 'SY064256', 'SY077258', 'DB-012509', 'DB-016880', 'Pentanoic acid,3-amino-4-methyl-, (3R)-', 'A8142', 'NS00014836', 'EN300-120454', '7T-0026', 'J-502209', 'J-511622', 'Q27140136', 'F0913-5477', 'Z975823290', 'L-beta-Leucine', 'DL-Homovaline', 'beta-Aminoisocaproic acid', '3-amino-4-methyl pentanoic acid', 'ALBB-007459', 'FT-0630332', 'FT-0698388', 'FT-0698939', '3-Amino-4-methylpentanoic acid', '3-Amino-4-methylpentanoic acid', '5699-54-7']	131.094629	0.4443999999999999	positive	mcebio	pluskal_mce_1D3_J3_id
QBPPRVHXOZRESW-UHFFFAOYSA-N	QBPPRVHXOZRESW	C1CNCCNCCNCCN1	C1CNCCNCCNCCN1	Cyclen	['Cyclen', '1,4,7,10-Tetraazacyclododecane', '294-90-6', '1,4,7,10-tetrazacyclododecane', 'MFCD00066281', '[12]aneN4', 'CHEBI:37391', '1,4,7,10Tetraaza-Cyclododecane', 'NSC629374', '964584YO2O', 'NSC-629374', 'tetraaza-12-crown-4', 'NSC 629374', 'BRN 0606114', 'UNII-964584YO2O', '5-26-11-00023 (Beilstein Handbook Reference)', 'Cyclen, 97%', '1,4,7,10-Tetraazacyclododecane (Cyclen)', 'CYCLEN [MI]', 'EC 425-450-9', 'EC 608-365-3', 'SCHEMBL22003', 'MLS000069489', 'CHEMBL19880', '1,4,7,10 Tetrazacyclododecane', '1,4,7,10 tetraazacyclododecane', 'DTXSID60183621', 'BCPP000272', '1,4,7,10-tetraaza cyclododecane', '1,4,7,10-Tetraaza-Cyclododecane', 'BCP01943', 'AKOS015854526', 'AC-8363', 'BCP9000563', 'CCG-266373', 'CS-W007656', 'GS-0907', 'HY-W007656', 'NCGC00018128-01', 'NCGC00018128-02', 'NCGC00018128-03', 'BP-21078', 'BP-21532', 'NCI60_009514', 'SMR000059056', 'AM20090388', 'NS00007497', 'S4927', 'T1874', 'EN300-136271', 'A819936', 'A1-01690', 'J-503960', 'J-802177', 'Q63390538', 'Z1255383182', '1,4,7,1-tetraazacyclododecane', '1,4,7,10-TETRACYCLODODECANE', 'SC11813', 'FT-0631904', '1,4,7,10-TETRAAZACYCLODODECANE;1,4,7,10-TETRACYCLODODECANE;1,4,7,10-TETRAZACYCLODODECANE;CYCLEN;KRYPTOFIX 11 AZA', '254444-71-8', 'Cyclen', 'Cyclen', '294-90-6']	172.168797	-1.6415999999999973	positive	mcebio	pluskal_mce_1D3_J3_id
OMNVYXHOSHNURL-WPRPVWTQSA-N	OMNVYXHOSHNURL	CC(N)C(=O)NC(Cc1ccccc1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	Ala-phe	['Ala-phe', '3061-90-3', 'L-Alanyl-L-phenylalanine', 'Alanylphenylalanine', 'H-Ala-Phe-OH', '(S)-2-((S)-2-Aminopropanamido)-3-phenylpropanoic acid', 'Phenylalanine, alanyl-', 'L-Ala-L-Phe', 'CHEMBL57338', 'CHEBI:73807', 'AF dipeptide', 'A-F Dipeptide', 'alanyl-phenylalanine', 'NSC 89630', '2-(2-Amino-propionylamino)-3-phenyl-propionic acid', 'SCHEMBL893240', 'Alanine Phenylalanine dipeptide', 'Alanine-Phenylalanine dipeptide', '(2S)-2-[(2S)-2-AMINOPROPANAMIDO]-3-PHENYLPROPANOIC ACID', 'OMNVYXHOSHNURL-WPRPVWTQSA-N', 'DTXSID801312981', '(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid', 'BDBM50188503', 'MFCD00066031', 'AKOS010420856', 'CS-W012877', 'HY-W012161', 'AS-57743', 'Q27144123', '2-(2-Amino-propionylamino)-3-phenyl-propionic acid anion', '(S)-2-((S)-2-Amino-propionylamino)-3-phenyl-propionic acid', 'Ala-Phe-OH', 'NSC89630', 'NSC-89630', 'L-Alanyl-L-phenylalanine; H-Ala-Phe-OH', 'Ala-phe', 'Alanylphenylalanine', '3061-90-3']	236.116092	0.09099	both	mcebio	pluskal_mce_1D3_J3_id
HSRXSKHRSXRCFC-WDSKDSINSA-N	HSRXSKHRSXRCFC	CC(NC(=O)C(N)C(C)C)C(=O)O	CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O	L-Val-L-Ala	['L-Val-L-Ala', 'H-VAL-ALA-OH', '27493-61-4', '(S)-2-((S)-2-Amino-3-methylbutanamido)propanoic acid', 'L-valyl-L-alanine', 'Val-Ala', 'Valylalanine', 'Valyl-Alanine', '(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoic acid', 'CHEBI:75008', 'Val-Ala-OH', 'Alanine, N-L-valyl-', 'VA dipeptide', 'V-A Dipeptide', 'L-Alanine,l-valyl-', 'Valine Alanine dipeptide', 'Valine-Alanine dipeptide', 'H-Val-Ala-OH, AldrichCPR', 'CHEMBL55523', 'SCHEMBL1711406', 'DTXSID60426328', 'HSRXSKHRSXRCFC-WDSKDSINSA-N', 'MFCD00020397', 'AKOS010420475', 'CS-W007035', 'DS-4133', 'HY-W007035', 'BP-27957', 'DB-328065', 'A876911', 'J-016790', 'Q27145065', '(S)-2-((S)-2-AMINO-3-METHYLBUTANAMIDO)PROPANOICACID', '(S)-2-((S)-2-Amino-3-methylbutanamido)propanoic acid (H-L-Val-L-Ala-OH)', 'L-Val-L-Ala-OH', 'Valyl-alanineValyl-alanine', 'L-Val-L-Ala', 'H-Val-Ala-OH', '27493-61-4']	188.116092	-0.4409999999999994	both	mcebio	pluskal_mce_1D3_J4_id
QQVDJLLNRSOCEL-UHFFFAOYSA-N	QQVDJLLNRSOCEL	NCCP(=O)(O)O	NCCP(=O)(O)O	(2-Aminoethyl)phosphonic acid	['(2-Aminoethyl)phosphonic acid', '2041-14-7', '2-aminoethylphosphonic acid', 'Ciliatine', 'Phosphonoethylamine', '2-Aminoethanephosphonic acid', 'AMINOETHYLPHOSPHONIC ACID', 'Phosphonic acid, (2-aminoethyl)-', '(2-Aminoethane)phosphonic acid', '(2-aminoethyl)phosphonate', '2-Aminoethylphosphonate', 'beta-Aminoethylphosphonic acid', 'C2H8NO3P', '2-AEP', 'NSC133837', '.beta.-Aminoethylphosphonic acid', '2-Aminoethylphosphonic acid (A and B forms)', 'NSC-133837', 'NCIStruc1_001742', 'NCIStruc2_000126', '2-aminoethyl phosphonic acid', 'AH00YJQ334', '2-AMINOETHYLPHOSPHONICACID', 'CHEBI:15573', 'NCGC00014327', 'NCI133837', 'NCI60_000746', 'UNII-AH00YJQ334', 'P7I', 'EINECS 218-043-0', 'NSC 133837', 'aminoethyl phosphonic acid', '2-Aminoethylphosphonic Aci', 'bmse000309', '(2-Aminoethyl)phosphonicacid', 'SCHEMBL80285', '2-amino-ethyl-phosphonic acid', 'NChemBio.2007.9-comp10', '268674_ALDRICH', 'CHEMBL1321977', 'QQVDJLLNRSOCEL-UHFFFAOYSA-', 'DTXSID10174362', '2-Aminoethylphosphonic acid, 99%', 'AMY31171', 'BCP29308', 'CPD-1106', 'CCG-37767', 'MFCD00008182', 'AKOS003614640', 'CS-W006371', 'HY-W006371', 'NCGC00014327-02', 'NCGC00097436-01', 'AS-59712', 'BP-30116', 'DB-045209', 'NS00014658', 'PHOSPHONIC ACID, P-(2-AMINOETHYL)-', 'S3331', 'C03557', 'C73847', 'EN300-7404681', 'Q421682', 'J-013293', 'Z1203578006', 'InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)', 'FT-0633992', '(2-Aminoethyl)phosphonic acid', '(2-Aminoethyl)phosphonic acid', '2041-14-7']	125.02418	-0.8772000000000002	both	mcebio	pluskal_mce_1D3_J4_id
ASBJGPTTYPEMLP-REOHCLBHSA-N	ASBJGPTTYPEMLP	NC(CCl)C(=O)O	N[C@@H](CCl)C(=O)O	3-Chloro-L-alanine	['3-Chloro-L-alanine', '2731-73-9', '(R)-2-Amino-3-chloropropanoic acid', '(2R)-2-amino-3-chloropropanoic acid', 'beta-Chloro-L-alanine', 'Alanine, 3-chloro-', 'L-Alanine, 3-chloro-', '75RTT737SY', 'CHEBI:17403', '(2R)-2-ammonio-3-chloropropanoate', 'H-beta-Chloro-Ala-OH', 'C3H6ClNO2', 'L-??Chloroalanine', 'beta-Chloro-L-Ala-OH', '(2R)-beta-Chloroalanine', 'Alanine, 3-chloro-, L-', 'MFCD00046536', '3-chloro-l-ala', 'Alanine,3-chloro-', 'H--Chloro-Ala-OH', 'beta -Chloro-L-alanine', 'UNII-75RTT737SY', 'Lopac0_000270', 'CHEMBL51989', 'SCHEMBL890418', 'L-.BETA.-CHLOROALANINE', '.BETA.-CHLORO-L-ALANINE', 'ASBJGPTTYPEMLP-REOHCLBHSA-', 'ASBJGPTTYPEMLP-REOHCLBHSA-N', 'DTXSID501336429', '(2R)-.BETA.-CHLOROALANINE', 'AMY22074', 'AKOS016842949', 'CCG-204365', 'CS-7792', 'FD21123', 'SDCCGSBI-0050258.P002', 'NCGC00162112-01', 'NCGC00162112-02', '|A-Chloro-L-alanine; L-|A-Chloroalanin', 'AC-22368', 'AS-12232', 'HY-107373', '3-Chloro-DL-alanine;beta-Chloro-DL-alanine', 'C02635', 'EN300-216147', 'A819011', 'J-016730', 'Q27102381', '(2R)-2-amino-3-chloro-propanoic acid;3-Chloro-L-alanine', '3-Chloro-L-alanine-15N, >=98 atom % 15N, >=99% (CP)', 'InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1', 'L-b-Chloroalanine', 'b-Chloro-L-alanine', 'H-Ala(Cl)-OH', 'H-Ala(3-Cl)-OH', 'β-Chloro-L-alanine', 'L-β-Chloroalanine', '3-Chloro-L-alanine', 'β-Chloro-L-alanine', '2731-73-9']	123.008706	-0.3629	positive	mcebio	pluskal_mce_1D3_J4_id
ZJUKTBDSGOFHSH-WFMPWKQPSA-N	ZJUKTBDSGOFHSH	Nc1c2ncn(C3OC(CSCCC(N)C(=O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2ncn1	S-adenosylhomocysteine	"['S-adenosylhomocysteine', 'S-adenosyl-L-homocysteine', '979-92-0', 'AdoHcy', ""S-(5'-adenosyl)-L-homocysteine"", ""S-(5'-deoxyadenosin-5'-yl)-L-homocysteine"", 'adenosylhomocysteine', 'Formycinylhomocysteine', ""5'-Deoxy-S-adenosyl-L-homocysteine"", 'Adenosyl-L-homocysteine', ""L-Homocysteine, S-(5'-deoxyadenosin-5'-yl)-"", '2-S-adenosyl-L-homocysteine', 'SAH', 'S-adenosyl-homocysteine', 'L-S-Adenosylhomocysteine', 'adenosylhomo-cys', 'adenosyl-homo-cys', ""(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine"", 'BRN 5166233', ""S-(5'-Deoxyadenosine-5')-L-homocysteine"", 'CHEMBL418052', 'CHEBI:16680', '8K31Q2S66S', 'MFCD00037388', 'D-Ribitol, 5-S-(3-amino-3-carboxypropyl)-1-C-(7-amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-5-thio-, (1S,5(S))-', 'S-[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]-L-homocysteine', '(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid', 'S-Adenosyl Homocysteine', '(S)-2-Amino-4-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)butanoic acid', 'C14H20N6O5S', 'SAH (S-Adenosylhomocysteine)', 'UNII-8K31Q2S66S', '1aqi', '1jqd', '1qan', '2bqz', '(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid', 'EINECS 213-560-8', '1nw7', '1s4d', 'L-S-adenosyl-Homocysteine', 'bmse000289', 'SCHEMBL8836', 'GTPL5265', 'S-(5 inverted exclamation marka-Adenosyl)-L-homocysteine', 'DTXSID30895860', '2h23', 'S-Adenosyl-L-homocysteine (SAH)', ""S-(5''-adenosyl)-L-homocysteine"", 'BDBM50009672', 'AKOS022184395', 'CCG-208703', 'DB01752', 'NCGC00263623-01', 'NCGC00263623-02', 'NCGC00263623-03', 'AS-64957', 'HY-19528', 'S-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)-L-homocysteine', 'S-ADENOSYL-L-HOMOCYSTEINE [USP-RS]', 'CS-0015632', 'Homocysteine, S-adenosyl-, L- (6CI,7CI)', 'NS00014918', 'S7868', ""S-(5'-Adenosyl)-L-homocysteine, crystalline"", 'C00021', ""S-(5''-deoxyadenosin-5''-yl)-L-homocysteine"", 'US8895245, S-Adenosyl-L-homocysteine (SAH)', 'A858597', 'Q307434', ""5'-S-(3-amino-3-carboxypropyl)-5'-thio-L-Adenosine"", ""L-Homocysteine, S-(5'-deoxyadenosin-5'-yl)- (9CI)"", ""L-5'-S-(3-amino-3-carboxypropyl)-5'-thior-Adenosine"", ""adenosine, 5'-S-[(3S)-3-amino-3-carboxypropyl]-5'-thio-"", ""Adenosine, 5'-S-(3-amino-3-carboxypropyl)-5'-thio-, L- (8CI)"", 'S-Adenosyl-L-homocysteine, United States Pharmacopeia (USP) Reference Standard', '(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)', '(S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid', 'FT-0771999', ""S-(5'-Adenosyl)-<SC>L</SC>-homocysteine"", 'S-adenosylhomocysteine', 'SAH', '979-92-0']"	384.121589	-2.246129999999998	both	mcebio	pluskal_mce_1D3_J4_id
KFKWRHQBZQICHA-STQMWFEESA-N	KFKWRHQBZQICHA	CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate	['(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate', 'H-LEU-PHE-OH', 'LEU-PHE', '3063-05-6', 'Leucyl-phenylalanine', 'L-LEUCYL-L-PHENYLALANINE', 'L-Phenylalanine, L-leucyl-', 'L-Leu-L-Phe', 'CHEBI:73585', '(2S)-2-[(2S)-2-AMINO-4-METHYLPENTANAMIDO]-3-PHENYLPROPANOIC ACID', '(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoic acid', 'CHEMBL54936', 'SCHEMBL1864709', 'KFKWRHQBZQICHA-STQMWFEESA-N', 'DTXSID501036415', 'MFCD00063156', 'AKOS010421060', 'AS-58911', 'HY-113278', 'CS-0059494', 'D95550', 'J-018041', 'Q27141902', '2-(2-Amino-4-methyl-pentanoylamino)-3-phenyl-propionic acid', 'L-F', 'L-Leu-L-Phe-OH', '(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate', 'Leucyl-phenylalanine', '3063-05-6']	278.163043	1.1171899999999997	both	mcebio	pluskal_mce_1D3_J4_id
AYFVYJQAPQTCCC-HRFVKAFMSA-N	AYFVYJQAPQTCCC	CC(O)C(N)C(=O)O	C[C@H](O)[C@H](N)C(=O)O	L-Allothreonine	['L-Allothreonine', 'L-allo-threonine', '28954-12-3', 'allothreonine', 'h-allo-thr-oh', '(2S,3S)-2-amino-3-hydroxybutanoic acid', 'L(+)-allo-Threonine', 'allo-L-Threonine', 'DL-allo-Threonine', '144-98-9', 'ALLO-THREONINE', 'rel-(2S,3S)-2-Amino-3-hydroxybutanoic acid', 'HCQ253CKVK', 'DL-allothreonine', 'CHEBI:28718', '(2S,3S)-2-ammonio-3-hydroxybutanoate', 'MFCD00064268', 'Threonine, allo-', 'Allothreonine, L-', 'Allothreonine, DL-', '4-04-00-03170 (Beilstein Handbook Reference)', 'EINECS 249-327-2', 'UNII-HCQ253CKVK', 'NSC 206283', 'BRN 1721645', '29NAP6417F', 'NSC-41828', 'NSC-206283', 'L-|allo|-Threonine', 'l-(+)-allothreonine', '(S)-ALLOTHREONINE', 'L-allo-Threonine, 99%', '(S)-ALLO-THREONINE', 'CHEMBL59238', 'SCHEMBL117301', 'DTXSID10183151', 'DTXSID301030659', 'BCP08009', '(2S,3S)-2-amino-3-hydroxybutanoate', 'AKOS015924200', 'AM82272', 'CS-W008315', 'HY-W008315', 'AC-22377', 'AS-12250', '(2s,3s)-2-amino-3-hydroxy-butyric acid', '(2S,3S)-2-azaniumyl-3-hydroxy-butanoate', 'NS00074066', '(2s 3s)-(+)-2-amino-3-hydroxybutyric acid', '(2s,3s)-(+)-2-amino-3-hydroxybutyric acid', 'EN300-73665', 'thr', 'C05519', 'L-allo-Threonine, puriss., >=99.0% (TLC)', 'BUTANOIC ACID, 2-AMINO-3-ALLO-HYDROXY-', 'A819689', 'W-107016', '9F03AEE4-59DA-4E42-B83D-06EE4AF23EAF', 'Q27103859', 'Z1162448524', 'L-Allothreonine', 'L-Allothreonine', '28954-12-3']	119.058243	-1.2208999999999997	missing	mcebio	pluskal_mce_1D3_J4_id
DTERQYGMUDWYAZ-ZETCQYMHSA-N	DTERQYGMUDWYAZ	CC(=O)NCCCCC(N)C(=O)O	CC(=O)NCCCC[C@H](N)C(=O)O	692-04-6	['692-04-6', 'N-epsilon-Acetyl-L-lysine', 'N6-Acetyl-L-lysine', 'Nepsilon-Acetyl-L-lysine', 'H-Lys(Ac)-OH', '(S)-6-Acetamido-2-aminohexanoic acid', 'n6-acetyllysine', 'N-Epsilon-acetyllysine', 'N(6)-ACETYLLYSINE', 'Ne-Acetyllysine', 'N(6)-Acetyl-L-lysine', 'N(epsilon)-acetyl-L-lysine', 'N(zeta)-acetyllysine', 'N(zeta)-acetyl-L-lysine', 'epsilon-N-acetyl-L-lysine', '(2S)-2-amino-6-acetamidohexanoic acid', 'N.epsilon.-Acetyl-L-lysine', '470AD5VY1X', '(2S)-6-(acetylamino)-2-aminohexanoic acid', 'CHEBI:17752', 'acetyllysine', 'MFCD00002639', 'L-Lysine, N6-acetyl-', 'LYSINE, N6-ACETYL-', 'UNII-470AD5VY1X', 'Omega-acetyllsine', 'e-N-Acetyllysine', 'N-e-Acetyllysine', 'NSC-102777', 'e-acetyl-l-lysine', 'N(6)-acetyllsine', 'EINECS 211-725-9', 'L-e-N-Acetyllysine', 'Ne-Acetyl-L-lysine', 'NSC 102777', 'e-N-Acetyl-L-lysine', 'N-e-Acetyl-L-lysine', 'w-N-Acetyl-L-lysine', 'epsilon-N-Acetyllysine', '(2S)-6-acetamido-2-aminohexanoic acid', 'epsilon-Acetyl-L-lysine', 'H-L-Lys(Ac)-OH', 'N~6~-acetyl-L-lysine', 'L-epsilon-N-Acetyllysine', 'omega-N-Acetyl-L-lysine', 'bmse000353', 'L-Lysine, N(6)-acetyl-', 'N-.epsilon.-Acetyl-L-lysine', 'SCHEMBL236178', '.EPSILON.-N-ACETYLLYSINE', 'CHEMBL1230958', 'DTXSID90862371', 'AKOS016844372', 'AS-46943', 'DB-343924', 'HY-113426', 'CS-0059465', 'S6075', 'C02727', 'F10994', 'EN300-7365557', 'A866889', '6-N-Acetyl-L-lysine-3,3,4,4,5,5,6,6-d8', 'Q4673311', 'F0001-3143', 'FB4777AC-AEFF-40D6-B766-C84C543F5479', 'Lysine(Ac)-Oh', '692-04-6', 'Nepsilon-Acetyl-L-lysine', '692-04-6']	188.116092	-0.2952999999999993	both	mcebio	pluskal_mce_1D3_J4_id
LKCWBDHBTVXHDL-RMDFUYIESA-N	LKCWBDHBTVXHDL	NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	amikacin	['amikacin', '37517-28-5', 'Amikacinum', 'Amicacin', 'Lukadin', 'amikacine', 'Amikacina', 'Amikavet', 'Amikin', 'Arikace', 'Amikacillin', 'Mikavir', 'Potentox', 'Antibiotic BB-K 8', 'Amukin', 'Amikacine [INN-French]', 'Amikacinum [INN-Latin]', 'Amikacina [INN-Spanish]', 'Amikacin Base', 'BB-K8', 'Kaminax', 'Amikozit', '1-N-(L(-)-gamma-Amino-alpha-hydroxybutyryl)kanamycin A', 'CHEBI:2637', 'BAY 41-6551', 'HSDB 3583', 'Arikayce liposomal', 'Amikacin free base', 'EINECS 253-538-5', 'Briclin', 'NSC 177001', 'UNII-84319SGC3C', 'DTXSID3022586', 'Amiglyde-V', '84319SGC3C', 'NSC-177001', 'Amikacin [USP:INN:BAN]', 'ANTIBIOTIC BB-K8', 'DTXCID002586', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-6))-N(sup 3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine', 'MAT2501', 'N1-[(S)-4-Amino-2-hydroxybutyryl]kanamycin A', '37517-28-5 (free base)', 'Amikacin Dihydrate', 'NSC177001', '(2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide', 'AMK', 'BB-K 8', 'NCGC00093350-02', 'Amikacine (INN-French)', 'Amikacinum (INN-Latin)', 'Amikacina (INN-Spanish)', 'AMIKACIN (MART.)', 'AMIKACIN [MART.]', 'AMIKACIN (USP-RS)', 'AMIKACIN [USP-RS]', 'Amikacin (USP:INN:BAN)', '(S)-4-amino-N-((1R,2S,3S,4R,5S)-5-amino-2-(((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4-(((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide', 'O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine', 'AMIKACIN (EP MONOGRAPH)', 'AMIKACIN [EP MONOGRAPH]', 'AMIKACIN (USP MONOGRAPH)', 'AMIKACIN [USP MONOGRAPH]', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide', 'Amikacin (USP/INN)', 'SR-01000722004', 'NCGC00093350-05', 'Amikacin,(S)', '(2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide', 'AKN', 'Amikacin; 6-O-(3-Amino-3-deoxy-?-d-glucopyranosyl)-4-O-(6-amino-6-deoxy-?-d-glucopyranosyl)-1-N-[(2S)-4-amino-2-hydroxybutanoyl]-2-deoxy-d-streptamine', 'Amikacinum (Latin)', 'Amikin (Disulfate)', 'MFCD00883675', 'AT03 - Amikacin', 'BAY41-6551', 'Amikacin (free base)', 'nktr-061', 'AMIKACIN [HSDB]', 'AMIKACIN [INN]', 'AMIKACIN [JAN]', 'AMIKACIN [MI]', 'AMIKACIN [VANDF]', 'Prestwick3_000395', 'AMIKACIN [WHO-DD]', 'AMIKACIN [WHO-IP]', 'CHEMBL177', 'SCHEMBL2985', 'CAS-37517-28-5', 'BSPBio_000609', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4))-N1-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-', 'BPBio1_000671', 'TD1 - Therapeutic Drug mixture', 'GTPL10894', 'HY-B0509A', 'D06AX12', 'J01GB06', 'S01AA21', 'AMIKACINUM [WHO-IP LATIN]', 'Tox21_111201', 'BDBM50237603', 'MFCD11045969', 'AKOS005383276', 'Tox21_111201_1', 'DB00479', 'NCGC00093350-03', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide', 'AS-76985', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-N(sup 1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4))-N(sup 1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-', 'O-3-Amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[6-amino-6-deoxy-.alpha.-D-glucopyranosyl-(1->4)]-1-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-D-streptamine', 'AB00513828', 'NS00006181', 'C06820', 'D02543', 'AB00513828_06', 'Amikacin, Antibiotic for Culture Media Use Only', 'EN300-7481440', 'A823716', 'Q408529', 'SR-01000722004-6', 'W-106531', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide', '(2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S', '(S)-4-amino-N-((1R,2S,3S,4R,5S)-5-amino-2-((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4-((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide', ',6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-N(SUP 1)-(4-AMINO-2-HYDROXY-1-OXOBUTYL)-2-DEOXY-, (S)-', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[6-amino-6-deoxy-.alpha.-D-glucopyranosyl-(1->4)]-N1-[(2S)-4-amino-2-hydroxy-1-oxobutyl]-2-deoxy-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.4))-N1-((2S)-4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-', 'O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6))-N(SUP 3)-(4-AMINO-L-2-HYDROXYBUTYRYL)-2-DEOXY-L-STREPTAMINE', 'O-3-AMINO-3-DEOXY-alpha-D-GLUCOPYRANOSYL-(1->4)-O-(6-AMINO-6-DEOXY-alpha-D-GLUCOPYRANOSYL-(1->6))-N(SUP 3)-(4-AMINO-L-2-HYDROXYBUTYRYL)-2-DEOXY-L-STREPTAMINE', 'Amikacin hydrate', '(2s)-N-[(1r,2s,3s,4r,5s)-4-[(2r,3r,4s,5s,6r)-6-(Aminomethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-5-Azanyl-2-[(2s,3r,4s,5s,6r)-4-Azanyl-6-(Hydroxymethyl)-3,5-Bis(Oxidanyl)oxan-2-Yl]oxy-3-Oxidanyl-Cyclohexyl]-4-Azanyl-2-Oxidanyl-Butanamide', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]', '37517-28-5 (anhydr', 'STK039706', 'BAY 416651', '39831-55-5', 'Amikacin (disulfate)', 'Amikacin disulfate', 'AMIKACIN SULFATE', 'Pierami', 'Amikacin bis(sulphate)', 'Arikayce', 'Amikacin sulphate', 'amikacin disulphate', 'Amikacin sulfate salt', 'Amikacin (as sulfate)', 'Amikacin disulfate salt', '149022-22-0', 'N6M33094FD', 'Amikacin sulfate salt(1:2)', 'NSC-755846', 'Amikafur', 'Amitrex', 'Biodacyn', 'Chemacin', 'Fabianol', 'Likacin', 'Biklin', 'Kancin-Gap', 'Antibiotic BB-K8 sulfate', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide disulfate', 'Amikacin (sulfate)', 'O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine sulfate (1:2)', 'NN-K 8', 'EINECS 254-648-6', 'Amikan', 'UNII-N6M33094FD', 'Amikacini sulfas', 'Amikacin sulfate [USAN:USP:JAN]', 'Amikin (TN)', 'AMIKIN IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'AMIKACIN SULFATE IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'BAY-416651 sulfate', 'AMIKACIN SULFATE [MI]', 'AMIKACIN SULFATE [JAN]', 'Amikacin sulfate (JP17/USP)', 'CHEBI:2638', 'SCHEMBL1649432', 'AMIKACIN SULFATE [USAN]', 'AMIKACIN SULFATE [VANDF]', 'CHEMBL4208954', 'HY-B0509B', 'AMIKACIN SULFATE [MART.]', 'AMIKACIN SULFATE [USP-RS]', 'AMIKACIN SULFATE [WHO-DD]', 'AMIKACINI SULFAS [WHO-IP]', 'DTXSID601045247', 'MFCD00167475', 's3065', 'AMIKACIN SULFATE [GREEN BOOK]', 'AKOS025310105', 'AMIKACIN SULFATE [EP IMPURITY]', 'AMIKACIN SULFATE [ORANGE BOOK]', 'AMIKACIN SULFATE [EP MONOGRAPH]', 'CCG-270466', 'CS-3493', 'NSC 755846', 'AMIKACIN SULFATE [USP MONOGRAPH]', 'AS-13777', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4))-N(sup 1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-, sulfate (1:2)(salt)', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-6))-N(sup 3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine sulfate (1:2)', 'D00865', 'Q27105754', 'Amikacin sulfate, European Pharmacopoeia (EP) Reference Standard', 'Amikacin disulfate salt, potency: 674-786 mug per mg (as amikacin base)', 'Amikacin sulfate, United States Pharmacopeia (USP) Reference Standard', 'Amikacin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Amikacin Sulfate, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S)-4-Amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide sulfate (1:2)', '(S)-4-amino-N-((1R,2S,3S,4R,5S)-5-amino-2-(((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4-(((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide bis(sulfate)', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-N(SUP 1)-(4-AMINO-2-HYDROXY-1-OXOBUTYL)-2-DEOXY-, (S)-, SULFATE (1:2) (SALT)', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-N(SUP 1)-(4-AMINO-2-HYDROXY-1-OXOBUTYL)-2-DEOXY-, (S)-, SULPHATE (1:2) (SALT)', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.4))-N1-((2S)-4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, sulfate (1:2) (salt)', 'O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6))-N(SUP 3)-(4-AMINO-L-2-HYDROXYBUTYRYL)-2-DEOXY-L-STREPTAMINE SULFATE (1:2)', 'O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6))-N(SUP 3)-(4-AMINO-L-2-HYDROXYBUTYRYL)-2-DEOXY-L-STREPTAMINE SULPHATE (1:2)', 'BAY 41-6551 (disulfate)', 'amikacin', 'Amikacin (disulfate)', '39831-55-5']	585.285736	-8.424200000000015	both	mcebio	pluskal_mce_1D3_J4_id
FHPJZSIIXUQGQE-XZMZPDFPSA-N	FHPJZSIIXUQGQE	[N-]=[N+]=NC1(CO)OC(n2ccc(=O)[nH]c2=O)C(O)C1O	[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	876708-01-9	['876708-01-9', 'CS-M1996', 'SCHEMBL14188206', 'BKB70801', 'AKOS040744325', 'NCGC00485878-01', 'HY-77652', 'MS-24061', 'F85166', '2,4(1H,3H)-Pyrimidinedione, 1-(4-C-azido-|A-D-arabinofuranosyl)- 9CI', '1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', '1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', 'Nucleoside-Analog-2', '876708-01-9', 'Nucleoside-Analog-2', '876708-01-9']	285.070933	-0.4141200000000001	negative	mcebio	pluskal_mce_1D3_J4_id
VWFCHDSQECPREK-LURJTMIESA-N	VWFCHDSQECPREK	Nc1nc(=O)n(CC(CO)OCP(=O)(O)O)cc1	Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1	Cidofovir	['Cidofovir', '113852-37-2', 'Vistide', 'HPMPC', 'Cidofovir anhydrous', '(S)-HPMPC', 'Cidofovir hydrate', 'GS-504', 'anhydrous cidofovir', 'Cidofovir [INN]', 'Cidofovir (Vistide)', 'GS 0504', '(S)-1-(3-Hydroxy-2-phosphonomethoxypropyl)cytosine', 'CDV', '[1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid', 'GS-0504', '(S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine', '(S)-(((1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonic acid', 'CHEBI:3696', 'DTXSID3043734', '({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid', '(S)-1-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine', '768M1V522C', 'NSC-742135', 'NCGC00184994-01', 'Phosphonic acid, ((2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)-, (S)-', '({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid', '1-(S)-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine', '1-[(S)-3-hydroxy-2-(phosphonomethoxy)propyl]cytosine', 'Cidofovir (anhydrous)', 'Cidofovir hydrate (1:2)', 'Cidofovirum', 'Forvade', '(S)-(3-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-hydroxypropan-2-yloxy)methylphosphonic acid', '[(S)-2-(4-Amino-2-oxo-2H-pyrimidin-1-yl)-1-hydroxymethyl-ethoxymethyl]-phosphonic acid', 'HSDB 7115', 'GS504', '1-((S)-3-HYDROXY-2-(PHOSPHONOMETHOXY)PROPYL)CYTOSINE', 'Cidofovir gel', 'UNII-768M1V522C', 'Cidofovir,Vistide', '[[(S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]phosphonic acid', 'Cidofovir(Vistide)', '(((S)-2-(4-AMINO-2-OXO-1(2H)-PYRIMIDINYL)-1-(HYDROXYMETHYL)ETHOXY)METHYL)PHOSPHONIC ACID', 'Cidofovir; P-[[(1S)-2-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]phosphonic acid; (S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine; (S)-HPMPC; GS-504; Vistide', 'Forvade (TM)', 'CIDOFOVIR [MI]', '(S)-HPMPC; Cidovir', 'CIDOFOVIR [HSDB]', 'CHEMBL152', 'CIDOFOVIR [WHO-DD]', 'Cidofovir anhydrous- Bio-X', 'SCHEMBL3948', '(2S)-3-Hydroxy-2-phosphonylmethoxypropyl-cytosine', 'MLS003915629', '(S)-1-[3-hydroxy-2-(phosphonylmethoxy)-propyl]cytosine', 'DTXCID1023734', 'BDBM31915', 'VWFCHDSQECPREK-LURJTMIESA-N', '1-[(S)-3-Hydroxy-2-(phosphonomethoxy)propyl]-cytosine dihydrate', 'BCP03734', 'EX-A4209', 'Tox21_112994', 'MFCD00866936', 'MFCD17215968', 'NSC742135', 's1516', 'AKOS005145721', 'AKOS015854828', 'AC-1666', 'BCP9000528', 'CCG-267235', 'CS-1669', 'DB00369', 'GS-6438', '(S)-2-(4-Amino-2-oxo-1(2H)-pyrimidinyl-1-(hydroxymethyl)ethoxy)methyl phosphonic acid', '[(1S)-1-[(4-amino-2-oxo-pyrimidin-1-yl)methyl]-2-hydroxy-ethoxy]methylphosphonic acid', 'NCGC00184994-02', 'NCGC00184994-03', 'BC164304', 'HY-17438', 'SMR002544687', 'BCP0726000147', 'CAS-113852-37-2', 'AB01566823_01', 'EN300-7479747', 'Q423445', 'SR-01000931969', 'J-502695', 'SR-01000931969-2', '(S)-(((1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonicacid', '({[(S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid', 'L8P', 'Phosphonic acid, [[(1S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-', 'Hpmpc dihydrate', 'Phosphonic acid,[[(1S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-', 'GS 0504; HPMPC; (S)-HPMPC', 'Cidofovir', 'Cidofovir', '113852-37-2']	279.062022	-1.1425200000000002	both	mcebio	pluskal_mce_1D3_J5_id
UFUVLHLTWXBHGZ-MGZQPHGTSA-N	UFUVLHLTWXBHGZ	CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1	Clindamycin phosphate	['Clindamycin phosphate', '24729-96-2', 'Clindamycin 2-phosphate', 'Cleocin phosphate', 'Clindets', 'Cleocin T', 'Clindagel', 'Clindesse', 'Evoclin', 'Clinda-Derm', 'Dalacin P', 'CLINDAMYCIN-2-PHOSPHATE', 'Clindamax', 'Clindamycin 2-dihydrogen phosphate', 'Dalacin T', 'Clindamycin injection', '7(S)-Chloro-7-deoxylincomycin 2-phosphate', 'Clinadac', 'Clindamycin (phosphate)', 'U 28508', 'EINECS 246-433-0', 'Clindamycin dihydrogenphosphat', 'UNII-EH6D7113I8', 'CLINDAC', 'XACIATO', 'U-28508', 'Clindamycin-2-dihydrogenphosphat', 'DTXSID1048677', 'U-28,508', 'CLINDAMYCIN PHOSPHATE IN DEXTROSE 5%', 'EH6D7113I8', 'NSC 618653', 'NSC-618653', 'DTXCID1028603', 'CLEOCIN PHOSPHATE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'CLINDAMYCIN PHOSPHATE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'CLINDAMYCIN (AS PHOSPHATE)', 'Clindamycin phosphate [USAN:USP:JAN]', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside 2-(dihydrogen phosphate)', 'DUAC COMPONENT CLINDAMYCIN PHOSPHATE', 'ZIANA COMPONENT CLINDAMYCIN PHOSPHATE', 'ACANYA COMPONENT CLINDAMYCIN PHOSPHATE', 'VELTIN COMPONENT CLINDAMYCIN PHOSPHATE', 'CLINDAMYCIN PHOSPHATE COMPONENT OF DUAC', 'CLINDAMYCIN PHOSPHATE COMPONENT OF ZIANA', 'BENZACLIN COMPONENT CLINDAMYCIN PHOSPHATE', 'CLINDAMYCIN PHOSPHATE COMPONENT OF ACANYA', 'CLINDAMYCIN PHOSPHATE COMPONENT OF VELTIN', 'CLINDAMYCIN PHOSPHATE COMPONENT OF BENZACLIN', 'L-threo-alpha-D-galacto-Octapyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, 2-(dihydrogen phosphate), (2S-trans)-', 'Evoclin (TN)', 'CLINDAMYCIN PHOSPHATE (MART.)', 'CLINDAMYCIN PHOSPHATE [MART.]', 'Dalacin-S (TN)', 'CLINDAMYCIN PHOSPHATE (USP-RS)', 'CLINDAMYCIN PHOSPHATE [USP-RS]', 'Clindamycin phosphate (USAN:USP:JAN)', 'CAS-24729-96-2', 'CLINDAMYCIN PHOSPHATE (EP MONOGRAPH)', 'CLINDAMYCIN PHOSPHATE [EP MONOGRAPH]', 'CLINDAMYCIN PHOSPHATE (USP MONOGRAPH)', 'CLINDAMYCIN PHOSPHATE [USP MONOGRAPH]', 'CLINDAMYCIN PHOSPHATE HYDRATE [JAN]', 'CHEBI:3746', 'CLINDAMYCIN PHOSPHATE SYSTEM SUITABILITY (USP-RS)', 'CLINDAMYCIN PHOSPHATE SYSTEM SUITABILITY [USP-RS]', 'Clindacin', 'Clindacin Etz', 'Clindacin Pac', 'clindamycin phosphate hydrate', 'Clindacin P', 'NSC618653', 'Dalacin-S', 'NCGC00163494-01', 'NCGC00166320-01', 'clindamycin-phosphate', 'SCHEMBL37148', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, 2-(dihydrogen phosphate), (2S-trans)-', 'Clindamycin Phosphate USP, 1%', 'CHEMBL3184512', 'BDBM241975', 'Clindamycin phosphate (JP17/USP)', 'CLINDAMYCIN PHOSPHATE [JAN]', 'HY-B1064', 'CLINDAMYCIN PHOSPHATE [USAN]', 'Clindamycin Phosphate Gel USP, 1%', 'Tox21_113055', 'Tox21_113410', 'Clindamycin Phosphate (U-28508E)', 'CLINDAMYCIN PHOSPHATE [VANDF]', 'MFCD07793328', 's2048', 'AKOS008901431', 'CLINDAMYCIN PHOSPHATE [WHO-DD]', 'CLINDAMYCIN PHOSPHATE [WHO-IP]', 'CCG-269736', 'Clindamycin Phoaphate Topical USP, 1%', 'Clindamycin phosphate system suitability', 'Clindamycin Phosphate Topical USP, 1%', 'CS-4620', 'NCGC00386379-01', '[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate', 'AS-12554', 'Methyl (2S-trans)-7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-L-threo-alpha-D-galacto-octopyranoside, 2-(dihydrogen phosphate)', 'CLINDAMYCIN PHOSPHATE [ORANGE BOOK]', 'Clindamycin Phoaphate Topical Solution, 1%', 'Clindamycin phosphate for system suitability', 'Clindamycin Phosphate Topical Solution, 1%', 'CLINDAMYCINI PHOSPHAS [WHO-IP LATIN]', 'CABTREO COMPONENT CLINDAMYCIN PHOSPHATE', 'Cleocin Phosphate (0009-6582) (standalone)', 'CLINDAMYCIN 2-DIHYDROGEN PHOSPHATE [MI]', 'D01073', 'IDP-126 COMPONENT CLINDAMYCIN PHOSPHATE', 'AB01566857_01', 'Clindamycin Phoaphate Topical Solution USP, 1%', 'Clindamycin Phosphate Topical Solution USP, 1%', 'A817470', 'SR-01000872581', 'SR-01000872581-1', 'BRD-K27771035-001-02-5', 'Q27106184', 'CLINDAMYCIN PHOSPHATE IN 5% DEXTROSE IN PLASTIC CONTAINER', '(2R,3R,4S,5R,6R)-6-((1S,2S)-2-chloro-1-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)propyl)-4,5-dihydroxy-2-(methylthio)tetrahydro-2H-pyran-3-yl dihydrogen phosphate', '(2R,3R,4S,5R,6R)-6-((1S,2S)-2-chloro-1-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)propyl)-4,5-dihydroxy-2-(methylthio)tetrahydro-2H-pyran-3-yldihydrogenphosphate', '(2S-trans)-Methyl 7-chloro-6,7,8-trideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-L-threo-.alpha.-D-galacto-octopyranoside 2-(dihydrogen phosphate)', '[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propyl-pyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyl-tetrahydropyran-3-yl] dihydrogen phosphate', '[(2R,4R,5R)-6-[(2S)-2-chloro-1-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]-oxomethyl]amino]propyl]-4,5-dihydroxy-2-(methylthio)-3-oxanyl] dihydrogen phosphate', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, 2-(DIHYDROGEN PHOSPHATE)', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, 2-(DIHYDROGEN PHOSPHATE), (2S-TRANS)-', 'L-THREO-alpha-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, 2-(DIHYDROGEN PHOSPHATE)', 'Methyl 7-chloro-6,7,8-trideoxy-6-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside 2-dihydrogen phosphate', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2- pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside 2-(dihydrogen phosphate)', 'METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(1-METHYL-TRANS-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE 2-(DIHYDROGEN PHOSPHATE)', 'MFCD11982855', 'Clindamycin 2-dihydrogen phosphate; Clindamycin 2-phosphate; U-28508', 'Clindamycin phosphate', 'Clindamycin (phosphate)', '24729-96-2']	504.146201	0.5064999999999993	both	mcebio	pluskal_mce_1D3_J5_id
XRQDFNLINLXZLB-CKIKVBCHSA-N	XRQDFNLINLXZLB	CCC(CC)C(NC(C)=O)C1C(N=C(N)N)CC(C(=O)O)C1O	CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N	Peramivir	"['Peramivir', '330600-85-6', '229614-55-5', 'BCX-1812', 'Rapiacta', 'RWJ-270201', 'RAPIVAB', '(1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid', 'Peramivir anhydrous', '(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid', 'CHEBI:85202', 'BCX1812', 'BCX 1812', 'Peramivir, (+/-)-', 'RWJ270201', '(1S,2S,3R,4R)-4-carbamimidamido-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid', 'RWJ 270201', '9ZS94HQO3B', '229614-56-6', 'IDL9Q29886', '330600-85-6 (free)', '3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID', ""3-(1'-acetylamino-2'-ethyl)butyl-4-((aminoimino)methyl)amino-2-hydroxycyclopentane-1-carboxylic acid"", 'BCZ', '(1S,2S,3S,4R)-4-[(DIAMINOMETHYLIDENE)AMINO]-3-[(1S)-1-ACETAMIDO-2-ETHYLBUTYL]-2-HYDROXYCYCLOPENTANE-1-CARBOXYLIC ACID', 'Cyclopentanecarboxylic acid, 3-[(1S)-1-(acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxy-, (1S,2S,3R,4R)-', '(+/-)-Peramivir', 'Peramivir [USAN:INN]', 'UNII-9ZS94HQO3B', 'PeramiFlu', 'UNII-IDL9Q29886', 'S-021812', 'Cyclopentanecarboxylic acid, 3-((1S)-1-(acetylamino)-2-ethylbutyl)-4-((aminoiminomethyl)amino)-2-hydroxy-, (1S,2S,3R,4R)-', 'RWJ-270201;BCX-1812', 'PERAMIVIR [INN]', 'PERAMIVIR [MI]', 'SCHEMBL744373', 'BDBM5024', 'CHEMBL139367', 'SCHEMBL12795462', 'DTXSID10904727', 'BCPP000117', 'BDBM50181441', 'HY-17015A', 'AKOS016007760', 'AKOS037652424', 'PERAMIVIR (+/-)-FORM [MI]', 'CS-0638', 'DB06614', 'DT-0029', 'NCGC00346433-06', 'NCGC00346433-07', '(1s,2s,3r,4r)-3-((1s)-1-acetylamino-2-ethylbutyl))-4-((aminoiminomethyl)amino)-2-hydroxycyclopentane', '(1S,2S,3R,4R)-3-((S)-1-acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentane-1-carboxylic acid', 'AC-22715', 'Cyclopentanecarboxylic acid, 3-((1R)-1-(acetylamino)-2-ethylbutyl)-4-((aminoiminomethyl)amino)-2-hydroxy-, (1R,2R,3S,4S)-rel-', 'NS00069710', 'P2892', 'W19713', 'AB01566838_01', 'EN300-7412041', 'A896277', 'Q412734', '(-)-(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylbutyl]-4-{[amino(imino)methyl]amino}-2-hydroxycyclopentanecarboxylic Acid', '(1S,2R,3R,4R)-3-(1-acetamido-2-ethyl-butyl)-4-(diaminomethylideneamino)-2-hydroxy-cyclopentane-1-carboxylic acid', '(1S,2S,3R,4R)-3-((1S)-1-ACETYLAMINO-2-ETHYLBUTYL)-4-((AMINOIMINOMETHYL)AMINO)-2-HYDROXYCYCLOPENTANECARBOXYLIC ACID', '(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxycyclopentanecarboxylic acid trihydrate', '(1S,2S,3R,4R)-3-[(1S)-1-(ACETYLAMINO)-2-ETHYLBUTYL]-4-{[AMINO(IMINO)METHYL]AMINO}-2-HYDROXYCYCLOPENTANE-1-CARBOXYLIC ACID', '(1S,2S,3R,4R)-3-[(1S)-1-(acetylamino)-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid', '(1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethyl-butyl]-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid', '(1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentane-1-carboxylic acid', 'CYCLOPENTANECARBOXYLIC ACID, 3-((1S)-1-(ACETYLAMINO)-2-ETHYLBUTYL)-4-((AMINOIMINOMETHYL)AMINO)-2-HYDROXY-, (1R,2R,3S,4S)-REL-', '1041434-82-5', 'MFCD09837902', 'Peramivir (trihydrate)', 'Peramivir trihydrate', 'Peramivir hydrate', 'Peramivir [USAN]', 'QW7Y7ZR15U', 'Peramivir hydrate (JAN)', '(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate', 'PERAMIVIR HYDRATE [JAN]', '(1S,2S,3R,4R)-3-((1S)-1-acetamido-2-ethylbutyl)-4-((amino(imino)methyl)amino)-2-hydroxycyclopentanecarboxylic acid trihydrate', '(1S,2S,3R,4R)-3-((S)-1-acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentane-1-carboxylic acid trihydrate', 'RWJ 270201 trihydrate', 'UNII-QW7Y7ZR15U', 'PeramivirTrihydrate', 'Rapivab (TN)', 'RWJ 270201 trihydrate;BCX 1812 trihydrate', 'BCX 1812 trihydrate', 'Peramivir (USAN/INN)', 'PERAMIVIR [VANDF]', 'PERAMIVIR [MART.]', 'PERAMIVIR [WHO-DD]', 'PERAMIVIR [ORANGE BOOK]', 'CHEMBL3989402', 'DTXSID60146317', 'PERAMIVIR TRIHYDRATE [MI]', '(1S,2S,3R,4R)-3-((S)-1-acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid trihydrate', '(1S,2S,3S,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid trihydrate', 'EX-A4007', 'MFCD22417093', 's2716', 'PERAMIVIR TRIHYDRATE [WHO-DD]', 'AKOS027251087', 'CS-0732', 'DS-10102', 'HY-17015', 'D03829', 'J-501019', 'BCX-1812;RWJ-270201;S-021812', 'Q47495829', '(2S)-3-((S)-1-acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid', '(1S,2S,3R,4R)-3-((1S)-1-ACETYLAMINO-2-ETHYLBUTYL)-4-((AMINOIMINOMETHYL)AMINO)-2-HYDROXYCYCLOPENTANECARBOXYLIC ACID, TRIHYDRATE', 'CYCLOPENTANECARBOXYLIC ACID, 3-((1S)-1-(ACETYLAMINO)-2-ETHYLBUTYL)-4-((AMINOIMINOMETHYL)AMINO)-2-HYDROXY-, HYDRATE (1:3), (1S,2S,3R,4R)-', 'RWJ 270201 trihydrate; BCX 1812 trihydrate', 'Peramivir', 'Peramivir (trihydrate)', '1041434-82-5']"	328.211055	-0.3490999999999974	both	mcebio	pluskal_mce_1D3_J5_id
UNFWWIHTNXNPBV-WXKVUWSESA-N	UNFWWIHTNXNPBV	CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	Spectinomycin	"['Spectinomycin', 'actinospectacin', '1695-77-8', 'Espectinomicina', 'Trobicin', 'Antibiotic 2233wp', 'Spectam', 'Togamycin', 'Spectinomycine', 'Spectinomycinum', 'Spectinomicina [Italian]', 'Actinospectacina [Italian]', 'Prospec', 'Adspec', 'Spectinomycin hydrochloride', 'Spectinomycine [INN-French]', 'Spectinomycinum [INN-Latin]', 'Espectinomicina [INN-Spanish]', 'M-141', 'Spectinomycin dihydrochloride', '93AKI1U6QF', 'CHEBI:9215', 'SCM', 'CHX-3101', 'Spectinomycin (INN)', 'Actinospectacina', 'SPECTINOMYCIN [INN]', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one', '4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-', '4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'M 141', 'U 18409', '22189-32-8', 'Spectinomycin [INN:BAN]', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one', '4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'U 18409 E', 'XK 43-1', 'U-18409E', 'EINECS 216-911-3', 'UNII-93AKI1U6QF', 'Spectinomycin HCl/ Sulphate', 'BRN 2171701', 'SR-05000001868', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-3,5a,6,7,8,9,9a,10a-octahydro-2H-benzo[[?]]pyrano[[?]][1,4]dioxin-4-one', 'Prospec (TN)', 'Adspec (TN)', 'SPCM', 'NSC132679', 'NSC248616', 'Spectrum_000954', 'Prestwick0_000804', 'Prestwick1_000804', 'Prestwick2_000804', 'Prestwick3_000804', 'Spectrum2_001315', 'Spectrum3_000898', 'Spectrum4_000993', 'Spectrum5_001407', 'SPECTINOMYCIN [MI]', 'SCHEMBL3533', 'CHEMBL1167', 'BSPBio_000667', 'KBioGR_001425', 'KBioSS_001434', 'SPECTINOMYCIN [VANDF]', 'DivK1c_000137', 'SPECTINOMYCIN [MART.]', 'SPBio_001409', 'SPBio_002588', 'SPECTINOMYCIN [WHO-DD]', 'BPBio1_000735', 'Actinospectacin; Antibiotic 2233wp; Espectinomicina;Togamycin; Trobicin', 'DTXSID9023592', 'GTPL11127', 'KBio1_000137', 'KBio2_001434', 'KBio2_004002', 'KBio2_006570', 'KBio3_001816', 'NINDS_000137', 'HMS2089C03', 'SPECTINOMYCIN [GREEN BOOK]', 'HY-B1828', 'AKOS015961272', 'CCG-208273', 'DB00919', 'IDI1_000137', 'SMP1_000276', 'NCGC00017354-02', 'NCGC00017354-03', 'NCGC00017354-04', 'NCGC00142531-01', 'NCGC00142531-02', 'AC-13570', 'NCI60_000023', 'SBI-0051514.P003', 'CS-0013897', 'C02078', 'D08526', 'U18409', 'AB00642548-10', 'AB00642548-11', 'AB00642548_12', 'AB00642548_13', 'A878657', 'Q416154', 'U-18409', 'ACTINOSPECTACIN; ESPECTINOMICINA; CHX-3101', 'SR-05000001868-4', 'ETHYL2-ANILINO-4-CHLORO-5-FORMYL-3-THIOPHENECARBOXYLATE', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one', '(2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)octahydro-2h-benzo[b]pyrano[2,3-e][1,4]dioxin-4(3h)-one', '(2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE', '21736-83-4', 'Spectinomycin (dihydrochloride pentahydrate)', 'Spectinomycin HCl', 'Spectinomycin hydrochloride anhydrous', 'Spectinomycin 2HCl', 'Spectinomycin (dihydrochloride)', 'CHEBI:9216', 'DTXSID9045429', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-benzo[b]pyrano[2,3-e][1,4]dioxin-4-one dihydrochloride', 'DTXCID7025429', '296JEI210Z', 'NSC-248616', 'Spectinomycin (hydrochloride hydrate)', 'Spectinomycin diHCl', 'Prestwick_106', '4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,dihydrochloride, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'NCGC00016754-01', 'CAS-21736-83-4', 'SCHEMBL184452', 'SPECTRUM1500538', 'CHEMBL3184600', 'HMS1570B09', 'HMS1920P22', 'HY-B0438', 'Tox21_110592', 'CCG-39253', 's2510', 'Tox21_110592_1', 'NCGC00017354-07', 'AS-75254', 'SPECTINOMYCIN HYDROCHLORIDE [WHO-DD]', 'S0584', 'EN300-74585', 'D78306', 'A878943', 'SR-05000001868-3', 'SR-05000001868-5', 'W-107526', 'Q27108317', 'Spectinomycin hydrochloride, Antibiotic for Culture Media Use Only', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0(3),?]tetradecan-7-one dihydrochloride', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0,3,8]tetradecan-7-one dihydrochloride', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;dihydrochloride', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride', ""(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium dichloride"", '(2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE DIHYDROCHLORIDE', '4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, DIHYDROCHLORIDE', '4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, HYDROCHLORIDE, (1:2), (2R,4AR,5AR,6S,7S,8R,9S,9AR,10AS)-', 'Spectinomycin', 'Spectinomycin (dihydrochloride pentahydrate)', '22189-32-8']"	332.158351	-2.925599999999996	missing	mcebio	pluskal_mce_1D3_J5_id
ZPNFWUPYTFPOJU-UHFFFAOYSA-N	ZPNFWUPYTFPOJU	CCC(C)C1NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C2CSSCC3NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(O)cc4)NC(=O)C(C(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C(C(C)O)NC(=O)C(CCC(N)=O)NC(=O)C(CSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC3=O)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)CSSCC(NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(N)CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(C)O)C(=O)NCC(=O)N3CCCC3C(=O)N2)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC1=O	CCC(C)C1NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C2CSSCC3NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(O)cc4)NC(=O)C(C(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C(C(C)O)NC(=O)C(CCC(N)=O)NC(=O)C(CSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC3=O)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)CSSCC(NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(N)CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(C)O)C(=O)NCC(=O)N3CCCC3C(=O)N2)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC1=O	Antilysin	['Antilysin', 'APROTININ', '9087-70-1', 'Aprotinin from bovine lung', 'AKOS024457997', 'CCG-270718', 'TS-08766', 'J-200086', 'Traskolan', 'Bovine Pancreatic Trypsin Inhibitor', 'Antilysin', 'Aprotinin', '9087-70-1']	6507.041382	-28.97929999999992	missing	mcebio	pluskal_mce_1D3_J5_id
BOEGTKLJZSQCCD-UEKVPHQBSA-N	BOEGTKLJZSQCCD	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1	cefadroxil	['cefadroxil', '50370-12-2', 'Cefadroxil anhydrous', 'Cephadroxil', 'Cefadroxilo', 'Cefadroxilum', 'D-Cefadroxil', 'Cefadroxil [INN]', 'BL-S 578', 'BL-S578', 'Anhydrous cefadroxil', 'CHEBI:3479', '(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CDX', 'Q525PA8JJB', '(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXSID8022749', 'Duracef', 'NSC-756664', 'MJF-11567-3', '(6R,7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXCID402749', 'Cefadroxil (as monohydrate)', 'Cefadroxilum [INN-Latin]', 'Cefadroxilo [INN-Spanish]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3-methyl-8-oxo-, (6R,7R)-', 'Sumacef (TN)', 'CEFADROXIL/CEFADROXIL HEMIHYDRATE', 'S 578', 'S-578', 'UNII-Q525PA8JJB', 'Cefradroxil', 'Cefadrops', 'NCGC00016858-01', '(6R,7R)-7-(((2R)-2-AMINO-2-(4-HYDROXYPHENYL)ACETYL)AMINO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', 'EINECS 256-555-6', 'CAS-50370-12-2', 'Cefadroxil (JP17)', 'Spectrum_000104', 'CEFADROXIL [MI]', 'CEFADROXIL [JAN]', '(6R,7R)-7-[[(2R)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Prestwick0_000434', 'Prestwick1_000434', 'Prestwick2_000434', 'Prestwick3_000434', 'Spectrum2_000087', 'Spectrum4_000266', 'Spectrum5_000663', 'Epitope ID:117131', 'CEFADROXIL [WHO-DD]', 'CHEMBL1644', 'BSPBio_000448', 'KBioGR_000732', 'KBioSS_000544', '(6R,7R)-7-((R)-2-Amino-2-(p-hydroxyphenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'MLS002207219', 'DivK1c_000409', 'SCHEMBL151320', 'SPBio_000014', 'SPBio_002387', 'Cefadroxil, analytical standard', 'BPBio1_000494', 'GTPL4831', 'HMS501E11', 'KBio1_000409', 'KBio2_000544', 'KBio2_003112', 'KBio2_005680', 'BOEGTKLJZSQCCD-UEKVPHQBSA-N', 'NINDS_000409', 'HMS1569G10', 'HMS2096G10', 'HMS3713G10', 'Pharmakon1600-01500163', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-2-AMINO-2-(4-HYDROXYPHENYL)ACETYL)AMINO)-3-METHYL-8-OXO-, (6R,7R)-', 'HY-B1190', 'Tox21_110651', 'BDBM50350467', 'MFCD00865091', 'NSC756664', 'AKOS005622555', 'Tox21_110651_1', 'CCG-220434', 'CS-4696', 'DB01140', 'IDI1_000409', 'NCGC00179556-01', 'NCGC00179556-03', 'AS-11655', 'SMR001306770', 'CEFPROZIL IMPURITY B [EP IMPURITY]', 'SBI-0051305.P003', 'AB00513838', 'CEFPROZIL E IMPURITY B [EP IMPURITY]', 'NS00000690', 'C-2462', 'C06878', 'D00257', 'D81830', 'EN300-6733479', 'Q2319020', 'CEFPROZIL MONOHYDRATE IMPURITY B [EP IMPURITY]', 'Z2587996508', 'Cefadroxil monohydrate, Antibiotic for Culture Media Use Only', '(7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino(4-hydroxyphenyl)acetyl)amino)-3-methyl-8-oxo-, (6R-(6-alpha,7-beta(R*)))-', '7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylic acid', 'Cefadroxil, Anhydrous', 'BBL033696', 'STK801939', 'cefadroxil', 'Cefadroxil', '50370-12-2']	363.088892	-0.3666199999999981	negative	mcebio	pluskal_mce_1D3_J5_id
MRMBZHPJVKCOMA-YJFSRANCSA-O	MRMBZHPJVKCOMA	CC(O)C1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12	SCHEMBL2781768	['SCHEMBL2781768', 'SCHEMBL15745949', 'PD063286', 'NS00069190', 'LS-187272', '120410-24-4', 'Biapenem', 'Omegacin', 'Biapenern', 'L-627', 'LJC-10627', 'LJ C10,627', 'CL 186,815', 'L 627', 'CL-186815', 'RPX2003', '(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'YR5U3L9ZH1', 'CHEBI:3089', 'DTXSID5046435', 'LJ-C10627', '(4R,5S,6S)-3-((6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '6-(((4R,5S,6S)-2-Carboxy-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-en-3-yl)thio)-6,7-dihydro-5H-pyrazolo(1,2-a)-s-triazol-4-ium hydroxide, inner salt', 'biapenem;(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'Biapenem [USAN:INN]', 'Omegacin (TN)', '(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '(6S)-2-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylate', 'LJC 10627', 'UNII-YR5U3L9ZH1', 'Bipenem', 'NCGC00164551-01', '6-[[(4R,5S,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-6,7-dihydro-5H-pyrazolo[1,2-a]-S-triazol-4-ium hydroxide, inner salt', 'LJC10627', 'CLI 86815', 'LJC10,627', 'MFCD00864863', 'BIAPENEM [USAN]', 'BIAPENEM [INN]', 'BIAPENEM [JAN]', 'CLI 86815;L 627;LJC 10627', 'BIAPENEM [MI]', 'BIAPENEM [MART.]', 'BIAPENEM [WHO-DD]', 'SCHEMBL49242', 'Biapenem (JAN/USAN/INN)', 'CHEMBL285347', 'Biapenem, >=98% (HPLC)', 'DTXCID3026435', 'GTPL12022', 'EX-A4945', 'Tox21_112180', 's1370', 'AKOS025149478', 'CCG-268031', 'CS-2071', 'DB13028', 'NCGC00164551-02', 'NCGC00164551-05', 'AS-14655', 'HY-13573', 'L627', 'CAS-120410-24-4', 'D01057', 'A804499', 'Q-101421', 'Q4902548', '(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, (4R-(4.ALPHA.,5.BETA.,6.BETA.(R*)))-', '6-(((4R,5S,6S)-2-CARBOXY-6-((1R)-1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM INNER SALT', 'CLI 86815; L 627; LJC 10627', 'SCHEMBL2781768', 'Biapenem', '120410-24-4']	351.112153	-0.5602999999999998	missing	mcebio	pluskal_mce_1D3_J5_id
ZEKZLJVOYLTDKK-UHFFFAOYSA-N	ZEKZLJVOYLTDKK	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21	lomefloxacin	['lomefloxacin', '98079-51-7', 'Lomefloxacine', 'Lomefloxacino', 'Lomefloxacinum', 'LFLX', 'Lomefloxacine [French]', 'Lomefloxacino [Spanish]', 'Lomefloxacinum [Latin]', 'DM 10 (bactericide)', 'DM-10', 'SC-47111A', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '1,4-Dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'Lomefloxacin (USAN)', 'CHEBI:116278', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', '(+-)-1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'L6BR2WJD8V', '1-ethyl-6-fluoranyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', 'SC47111A', 'LOMEFLOXACIN [USAN]', 'SC 47111A', '3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-', 'CCRIS 6305', 'Maxaquin (hydrochloride)', 'UNII-L6BR2WJD8V', 'NY-198 (hydrochloride)', 'BRN 4210041', 'SC-47111B (mesylate)', 'SC-47111 (hydrochloride)', 'Lomefloxacin [USAN:INN:BAN]', 'Lomefloxacin,(S)', 'Spectrum_001431', 'Prestwick0_000238', 'Prestwick1_000238', 'Prestwick2_000238', 'Prestwick3_000238', 'Spectrum2_000696', 'Spectrum3_001494', 'Spectrum4_000158', 'Spectrum5_001246', 'LOMEFLOXACIN [MI]', 'LOMEFLOXACIN [INN]', 'CHEMBL561', 'Epitope ID:119067', 'LOMEFLOXACIN [VANDF]', 'Lopac0_000678', 'SCHEMBL34609', 'BSPBio_000315', 'BSPBio_003107', 'KBioGR_000636', 'KBioSS_001911', 'DivK1c_000365', 'LOMEFLOXACIN [WHO-DD]', 'SPBio_000851', 'SPBio_002236', 'BPBio1_000347', 'DTXSID4040680', 'GTPL12407', 'HY-B0455A', 'KBio1_000365', 'KBio2_001911', 'KBio2_004479', 'KBio2_007047', 'KBio3_002607', 'NINDS_000365', 'HMS2090O16', 'BCP11730', 'RKL10067', 'BDBM50417952', 's5491', 'AKOS015964770', 'CCG-204764', 'DB00978', 'KS-5014', 'SDCCGSBI-0050657.P004', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid', '1-ethyl-6,8-difluoro-7-(3-methylpiperazinyl)-4-oxohydroquinoline-3-carboxylic acid', 'IDI1_000365', 'SMP1_000287', 'NCGC00015603-02', 'NCGC00015603-03', 'NCGC00015603-04', 'NCGC00015603-05', 'NCGC00015603-07', 'NCGC00015603-16', 'NCGC00162221-01', 'NCGC00178293-01', 'NCGC00178293-02', '3-Quinolinecarboxylic acid, 1,4-dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-', '3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-, (+-)-', 'SBI-0050657.P003', 'FT-0601634', 'Lomefloxacin 1000 microg/mL in Acetonitrile', 'NS00007577', 'C07078', 'D02318', 'AB00053622-04', 'AB00053622-05', 'AB00053622_06', 'AB00053622_07', 'EN300-18553898', 'Q203618', 'BRD-A75850590-003-05-6', 'BRD-A75850590-003-06-4', '(+/-)-1-ETHYL-6,8-DIFLUORO-1,4-DIHYDRO-7-(3-METHYL-1-PIPERAZINYL)-4-', '(+/-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxoquinoline-3-carboxylic acid', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid hydrochloride', '3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo- (+/-)', '3-QUINOLINECARBOXYLIC ACID, 1-ETHYL-6,8-DIFLUORO-1,4-DIHYDRO-7-(3-METHYL-1-PIPERAZINYL)-4-OXO-, (+/-)-', 'STL483414', '98079-52-8', 'Lomefloxacin (hydrochloride)', 'Lomefloxacin hydrochloride', 'Lomefloxacin HCl', 'Maxaquin', 'Okacyn', 'Ny-198', 'Bareon', 'Uniquin', 'SC-47111', 'Lomefloxacin monohydrochloride', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', '9VC7S3ZXXB', 'NSC-758168', 'Lomefloxacin HCl (Maxaquin)', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride', 'CHEBI:6518', 'Lomefloxacin (as hydrochloride)', 'DTXSID2045527', 'Lomefloxacin hydrochloride (Maxaquin)', 'Mazaquin', 'DTXCID0025527', 'Logiflox', 'Okacin', 'NY 198', '(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid monohydrochloride', '1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic Acid Hydrochloride', 'CCRIS 2581', 'SR-01000075959', 'UNII-9VC7S3ZXXB', 'MFCD00214312', 'Lomefloxacin hydrochloride [USAN:JAN]', 'Lomebact', 'Maxaquine', 'Maxaquin (TN)', 'Prestwick_581', '1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'NCGC00016964-01', 'NCGC00016964-02', 'Lomefloxacin, Hydrochloride', 'CAS-98079-52-8', 'CHEMBL1728', 'SCHEMBL42051', '(+-)-1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid, monohydrochloride', 'SPECTRUM1502037', 'HMS1568P17', 'HMS1921F20', 'Pharmakon1600-01502037', 'BCP12636', 'HY-B0455', 'Tox21_110716', 'Tox21_113154', 'Tox21_500678', 'CCG-39698', 'NSC758168', 's2539', 'AKOS015895388', 'Tox21_110716_1', 'KS-1238', 'Lomefloxacin hydrochloride (JAN/USAN)', 'LP00678', 'NSC 758168', 'LOMEFLOXACIN HYDROCHLORIDE [JAN]', 'LOMEFLOXACIN HYDROCHLORIDE [USAN]', 'NCGC00015603-08', 'NCGC00094038-01', 'NCGC00094038-02', 'NCGC00094038-03', 'NCGC00261363-01', '3-Quinolinecarboxylic acid, 1,4-dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-, monohydrochloride', '3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-, monohydrochloride, (+-)-', 'AC-32592', 'LOMEFLOXACIN HYDROCHLORIDE [MART.]', 'LOMEFLOXACIN HYDROCHLORIDE [VANDF]', 'LOMEFLOXACIN HYDROCHLORIDE [WHO-DD]', 'LOMEFLOXACIN MONOHYDROCHLORIDE [MI]', 'DB-057707', 'EU-0100678', 'FT-0630997', 'L0216', 'C08053', 'D00873', 'L 2906', 'L-6500', 'LOMEFLOXACIN HYDROCHLORIDE [ORANGE BOOK]', 'O11839', 'A845801', 'A845802', 'A858587', 'TERT-BUTYL4-FLUORO-2-FORMYLPHENYLCARBAMATE', 'SR-01000075959-1', 'SR-01000075959-5', 'Q27107226', 'Lomefloxacin monohydrochloride, Antibiotic for Culture Media Use Only', '(+/-)-1-ETHYL-6,8-DIFLUORO-1,4-DIHYDRO-7-(3-METHYL-1-PIPERAZINYL)-4-OXO-3-QUINOLINECARBOXYLIC ACID, MONOHYDROCHLORIDE', '1-ethyl-6,8-bis(fluoranyl)-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid hydrochloride', '1-ethyl-6,8-difluoro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid hydrochloride', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid hydrochloride;Lomefloxacin', '3-QUINOLINECARBOXYLIC ACID, 1-ETHYL-6,8-DIFLUORO-1,4-DIHYDRO-7-(3-METHYL-1-PIPERAZINYL)-4-OXO-, MONOHYDROCHLORIDE, (+/-)-', '3-Quinolinecarboxylic acid,1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-,monohydrochloride', 'lomefloxacin', 'Lomefloxacin (hydrochloride)', '98079-52-8']	351.139448	1.83205	positive	mcebio	pluskal_mce_1D3_J5_id
NDCUAPJVLWFHHB-UHNVWZDZSA-N	NDCUAPJVLWFHHB	NC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O	NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	Avibactam	['Avibactam', '1192500-31-4', 'Avibactam free acid', 'NXL104', 'AVE-1330A free acid', 'Avibactam (free acid)', 'Nxl-104 free acid', '[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate', '396731-14-9', 'CHEMBL1689063', 'CHEBI:85984', '06MFO7817I', '(2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide', '1,6-Diazabicyclo(3.2.1)octane-2-carboxamide, 7-oxo-6-(sulfooxy)-, (1R,2S,5R)-rel-', '(1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate', 'Avibactam [INN]', 'Avibactam [USAN:INN]', 'UNII-06MFO7817I', 'Avibactamfreeacid', 'SULFURIC ACID, MONO((1R,2S,5R)-2-(AMINOCARBONYL)-7-OXO-1,6-DIAZABICYCLO(3.2.1)OCT-6-YL) ESTER', 'SULFURIC ACID, MONO[(1R,2S,5R)-2-(AMINOCARBONYL)-7-OXO-1,6-DIAZABICYCLO[3.2.1]OCT-6-YL] ESTER', 'UNII-7352665165', 'AVIBACTAM [MI]', 'AVIBACTAM [USAN]', 'AVIBACTAM [WHO-DD]', 'SCHEMBL1666807', 'AVIBACTAM, (+/-)-', 'GTPL10761', 'DTXSID901026066', 'AMY24028', 'AVI', 'ZAVICEFTA COMPONENT AVIBACTAM', 'BDBM50339145', 'AKOS030526076', 'AVIBACTAM COMPONENT OF ZAVICEFTA', 'CS-0593', 'DB09060', 'AC-35749', 'HY-14879', 'MS-23747', 'NS00070484', 'E80372', 'EN300-22179568', 'Q15410251', 'trans-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octan-2-carboxamide', '(1R,2S,5R)-7-OXO-6-SULFOOXY-1,6-DIAZABICYCLO(3.2.1)OCTANE-2-CARBOXAMIDE', '[(2S,5R)-2-CARBAMOYL-7-OXO-1,6-DIAZABICYCLO[3.2.1]OCTAN-6-YL]OXIDANESULFONIC ACID', '1416134-69-4', '794508-22-8', 'Avibactam (sodium hydrate)', 'Avibactam sodium hydrate', 'HY-14879B', 'CS-5163', 'F85309', 'sodium;[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;hydrate', 'NXL-104 (hydrate)', 'Avibactam', 'Avibactam (sodium hydrate)', '1192500-31-4']	265.036856	-1.5252999999999983	negative	mcebio	pluskal_mce_1D3_J5_id
DZMVCVMFETWNIU-LDYMZIIASA-N	DZMVCVMFETWNIU	O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12	O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12	Ceftezole	['Ceftezole', '26973-24-0', 'Ceftezol', 'Ceftezolum', 'Ceftezole [INN]', 'CG-B 3 Q', 'Ceftezol [INN-Spanish]', 'Ceftezolum [INN-Latin]', 'UNII-2Z86SYP11W', '2Z86SYP11W', '(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'J01DB12', 'Ceftezole (INN)', 'Demethylcefazolin', '(6R,7R)-8-Oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-3-((1,3,4-thiadiazol-2-ylthio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'demethyl cefazolin', 'CTZ', 'NCGC00182064-02', 'CEFTEZOLE [MI]', 'CEFTEZOLE [WHO-DD]', 'MLS006010107', 'SCHEMBL147529', 'CHEMBL1697829', 'DTXSID0022771', 'GTPL12259', 'CHEBI:135716', 'DZMVCVMFETWNIU-LDYMZIIASA-N', 'BCP12070', 'HY-N7095', 'MFCD00274176', 's5289', 'AKOS037643294', 'CCG-269124', 'DB13821', 'FR10123', 'AS-13011', 'SMR004701245', 'C2770', 'CS-0077833', 'NS00011571', 'D07656', 'A818761', 'J-016638', 'Q5057295', '(6R,7R)-3-((1,3,4-thiadiazol-2-ylthio)methyl)-7-(2-(1H-tetrazol-1-yl)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-8-oxo-7-[[1-oxo-2-(1-tetrazolyl)ethyl]amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Ceftezole', '(6R,7R)-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-[2-(1H-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid', '41136-22-5', 'Ceftezole (sodium)', 'ceftezole sodium', 'Falomesin', 'Alomen', 'Celoslin', 'Ceftezole sodium [JAN]', '3NHZ4Y117H', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 8-oxo-7-((1H-tetrazol-1-ylacetyl)amino)-3-((1,3,4-thiadiazol-2-ylthio)methyl)-, monosodium salt, (6R-trans)-', 'DTXSID1048594', 'Ceftezole Sodium (JAN)', 'Sodium (6R,7R)-3-(((1,3,4-thiadiazol-2-yl)thio)methyl)-7-(2-(1H-tetrazol-1-yl)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'DTXCID1028520', 'CTZ (sodium)', 'CAS-41136-22-5', 'Ceftezole sodium salt', 'NCGC00183098-01', 'UNII-3NHZ4Y117H', 'Ceftezolesodium', 'Falomesin (TN)', 'Celoslin (TN)', 'SCHEMBL1649887', 'Celoslin sodium;Falomesin sodium', 'CHEBI:31382', 'CEFTEZOLE SODIUM [MART.]', 'CEFTEZOLE SODIUM [WHO-DD]', 'CEFTEZOLE SODIUM SALT [MI]', 'HY-N7096', 'Tox21_112923', 'Tox21_113140', 'CCG-269369', 'AS-83858', 'CS-0019767', 'D01517', 'D81767', 'A899671', 'Q27257756', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 8-OXO-7-((2-(1H-TETRAZOL-1-YL)ACETYL)AMINO)-3-((1,3,4-THIADIAZOL-2-YLTHIO)METHYL)-, SODIUM SALT (1:1), (6R,7R)-', '8-Oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid monosodium salt', 'sodium (6R,7R)-3-((1,3,4-thiadiazol-2-ylthio)methyl)-7-(2-(1H-tetrazol-1-yl)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'SODIUM (7R)-7-(2-(1H-TETRAZOL-1-YL)ACETAMIDO)-3-(1,3,4-THIADIAZOL-2-YLTHIOMETHYL)-3-CEPHEM-4-CARBOXYLATE', 'sodium,(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium;(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Ceftezole', 'Ceftezole (sodium)', '41136-22-5']	440.014364	-1.0525099999999985	missing	mcebio	pluskal_mce_1D3_J5_id
WUTYZMFRCNBCHQ-LHIURRSHSA-N	WUTYZMFRCNBCHQ	CC1OC2(CS1)CN1CCC2CC1	CC1O[C@@]2(CS1)CN1CCC2CC1	Cevimeline	"['Cevimeline', 'AF102B (hydrochloride)', 'Sni 2011', '107233-08-9', 'cevimelina', 'cevimelinum', ""(2R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]"", 'Cevimeline HCl', '2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine', 'CHEBI:3568', 'cevimeline hydrochloride hydrate', 'Cevimeline, hydrochloridesalt', 'SCHEMBL188382', ""(2R)-2'-methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane]"", 'DTXSID801342027', 'BCP15624', 'DB00185', 'EN300-33419389', ""(2R)-2'-methylspiro[4-quinuclidine -2,5'-[1,3]oxathiolane]"", ""Spiro[1-azabicyclo[2.2.2]octane-3,5'-[1,3]oxathiolane], 2'-methyl-, (2'R,3R)-rel-"", '112425-76-0', '1933761-49-9', 'rel-(+)-(2a(2)R,3R)-2a(2)-Methylspiro[1-azabicyclo[2.2.2]octane-3,5a(2)-[1,3]oxathiolane]', ""rel-(+)-(2'R,3R)-2'-Methylspiro[1-azabicyclo[2.2.2]octane-3,5'-[1,3]oxathiolane]"", '153504-70-2', 'Cevimeline (hydrochloride hemihydrate)', 'Cevimeline hydrochloride hemihydrate', 'Cevimelinehydrochloridehemihydrate', 'EX-A4189', 'MFCD01759988', 'SNI-2011; AF102B (hydrochloride hemihydrate)', 'Cevimeline', 'Cevimeline (hydrochloride hemihydrate)', '153504-70-2']"	199.103085	1.5602	positive	mcebio	pluskal_mce_1D3_J6_id
AVKUERGKIZMTKX-NJBDSQKTSA-N	AVKUERGKIZMTKX	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	69-53-4	['69-53-4', 'Ampicillin', 'Aminobenzylpenicillin', 'Ampicillin acid', 'Amcill', 'Tokiocillin', 'Omnipen', 'Ampicillin Anhydrous', 'Ampicilline', 'Pentrexyl', 'Principen', 'Semicillin', 'Ultrabion', 'anhydrous ampicillin', 'Ampicillinum', 'Synpenin', 'Novo-ampicillin', 'D-Ampicillin', 'Bonapicillin', 'Totalciclina', 'Adobacillin', 'Amblosin', 'Ampicilina', 'Ampifarm', 'Ampipenin', 'Ampiscel', 'Amplacilina', 'Amplipenyl', 'Amplisom', 'Amplital', 'Britacil', 'Copharcilin', 'D-(-)-Ampicillin', 'Delcillin', 'Doktacillin', 'Duphacillin', 'Grampenil', 'Guicitrina', 'Norobrittin', 'Orbicilina', 'Penbristol', 'Penbrock', 'Penicline', 'Pentrexl', 'Rosampline', 'Roscillin', 'Servicillin', 'Sumipanto', 'Texcillin', 'Trifacilina', 'Ultrabron', 'Viccillin', 'Amfipen', 'Ampicil', 'Ampicin', 'Ampimed', 'Ampisyn', 'Ampivax', 'Ampivet', 'Binotal', 'Nuvapen', 'Penimic', 'Pentrex', 'Ponecil', 'Tolomol', 'Totapen', 'Vampen', 'Cimex', 'Supen', 'Ampicillin A', 'Ampicillin anhydrate', 'Penbritin', 'Pfizerpen A', 'SK-Ampicillin', 'Amipenix S', 'Ampi-bol', 'Amfipen V', 'Pen Ampil', 'QIDamp', 'Ampi-Tab', 'D-Cillin', 'Olin Kid', 'Ampi-Co', 'Ampichel', 'Campicillin', 'Divercillin', 'Lifeampil', 'Princillin', 'Racenacillin', 'Acillin', 'Ampikel', 'Amplin', 'Morepen', 'Pensyn', 'Semicillin R', 'Totacillin', 'Pen A', 'Ampy-Penyl', 'Ro-Ampen', 'Ampicillina', 'Penbritin paediatric', 'Austrapen', 'Bayer 5427', 'ABPC', 'Ampicillin, anhydrous', 'Ampicillina [DCIT]', 'D-(-)-alpha-Aminobenzylpenicillin', 'AB-PC', 'D-(-)-alpha-Aminopenicillin', 'AY-6108', 'Ampicilina [INN-Spanish]', 'Ampicilline [INN-French]', 'Ampicillinum [INN-Latin]', 'AB-PC Sol', 'Deripen', 'Wypicil', 'Alpen', 'BRL 1341', 'P-50', 'Redicilin', 'NSC-528986', 'KS-R1', 'Ampicillin (anhydrous)', 'BRL-1341', 'D-(-)-6-(alpha-Aminophenylacetamido)penicillanic acid', 'HI 63', '6-(D(-)-alpha-Aminophenylacetamido)penicillanic acid', 'NSC 528986', 'BA 7305', 'WY-5103', 'CHEBI:28971', 'HSDB 3009', 'Penicillin, (aminophenylmethyl)-', 'SQ 17382', 'EINECS 200-709-7', 'Guicitrine', 'Ampen', 'AY 6108', '6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'DTXSID4022602', 'UNII-7C782967RD', 'Ampicillin hydrate', 'MFCD00005175', 'Alpha-Aminobenzylpenicillin', '7C782967RD', 'WY 5103', 'MLS000028405', 'DTXCID202602', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-', 'Ukapen', 'EC 200-709-7', 'Pfizerpen-A', 'AMPI', 'NSC528986', '(2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'P 50', 'SMR000058352', 'Ampicillin Base', 'AMPICILLIN (IARC)', 'AMPICILLIN [IARC]', 'Penicillin, Aminobenzyl', 'AMPICILLIN (MART.)', 'AMPICILLIN [MART.]', '(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, D-(-)-', 'ampicillanyl', 'AMPICILLIN (EP MONOGRAPH)', 'AMPICILLIN [EP MONOGRAPH]', 'AMPICILLIN (USP MONOGRAPH)', 'AMPICILLIN [USP MONOGRAPH]', 'Ampicillin [USAN:BAN:INN:JAN]', '6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'CAS-69-53-4', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'Omnipen (TN)', 'Totacillin (sodium)', 'Aminobenzyl Penicillin', 'SULTAMICILLIN IMPURITY C (EP IMPURITY)', 'SULTAMICILLIN IMPURITY C [EP IMPURITY]', 'C16H19N3O4S', 'Ampicillin (USP/INN)', 'vidopen', 'Vidocillin', 'Marcillin', 'Pentritin', 'D-(-)-.alpha.-Aminobenzylpenicillin', '6beta-((2R)-2-amino-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'Ampicillin,(S)', 'D(-)-ALPHA-AMINOBENZYLPENICILLIN', 'NCGC00018160-02', '(2S,5R,6R)-6-(((2R)-2-amino-2-phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-(((2R)-2-AMINO-2-PHENYLETHANOYL)AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '(2s,5r,6r)-6-((r)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Ampicillin [USAN:USP:INN:BAN:JAN]', 'VICILLIN S', 'Spectrum_000050', '1h8s', 'AY  6108', 'AMPICILLIN [MI]', 'AMPICILLIN [INN]', 'D-a-Aminobenzylpenicillin', 'Opera_ID_1630', 'Prestwick0_000114', 'Prestwick1_000114', 'Prestwick2_000114', 'Prestwick3_000114', 'Spectrum2_000769', 'Spectrum3_000301', 'Spectrum4_000149', 'Spectrum5_000814', 'AMPICILLIN [HSDB]', 'AMPICILLIN [USAN]', 'AMPICILLIN [VANDF]', 'CHEMBL174', 'Epitope ID:115008', 'Epitope ID:116057', 'SCHEMBL3526', 'AMPICILLIN [USP-RS]', 'AMPICILLIN [WHO-DD]', 'AMPICILLIN [WHO-IP]', 'BSPBio_000128', 'BSPBio_001862', 'KBioGR_000598', 'KBioSS_000430', 'Anhydrous ampicillin (JP17)', 'MLS001074168', 'BIDD:GT0184', 'DivK1c_000466', 'D-(-)--Aminobenzylpenicillin', 'SPBio_000818', 'SPBio_002067', 'Ampicillin, analytical standard', 'D-(-)-a-Aminobenzylpenicillin', 'BPBio1_000142', 'CHEBI:53713', 'GTPL10896', 'KBio1_000466', 'KBio2_000430', 'KBio2_002998', 'KBio2_005566', 'KBio3_001362', 'J01CA01', 'S01AA19', 'NINDS_000466', 'ANHYDROUS AMPICILLIN [JAN]', 'HMS2090I11', 'HMS2233H23', 'Ampicillin acid; Principen; Amcill', 'AMPICILLINUM [WHO-IP LATIN]', 'HY-B0522', 'Tox21_113049', 'Tox21_301416', 'BDBM50350465', 'AMPICILLIN ANHYDROUS [WHO-IP]', 'AKOS015888156', 'Tox21_113049_1', 'AC-8805', 'DB00415', 'IDI1_000466', 'SMP1_000211', 'AMPICILLIN ANHYDROUS [GREEN BOOK]', 'NCGC00023282-05', 'NCGC00023282-06', 'NCGC00023282-21', 'NCGC00178944-03', 'NCGC00248937-01', 'NCGC00255127-01', 'BA166034', 'SBI-0051283.P003', '6-(a-Aminophenylacetamido)penicillanic acid', 'NS00120255', 'C06574', 'D00204', 'EN300-127654', '6-[D(-)-a-Aminophenylacetamido]penicillanic acid', 'A936108', 'AMPICILLIN ANHYDROUS,  PHARMACEUTICAL GRADE', 'Q244150', '6-D(-)-alpha-Aminophenylacetamido-penicillanic acid', 'Ampicillin 1000 microg/mL in Acetonitrile:Methanol', 'PIPERACILLIN SODIUM IMPURITY A [EP IMPURITY]', 'BRD-K68432770-001-08-0', 'Ampicillin, anhydrous, 96.0-100.5% (anhydrous basis)', 'Z1603854590', 'Ampicillin, United States Pharmacopeia (USP) Reference Standard', 'Anhydrous ampicillin, British Pharmacopoeia (BP) Reference Standard', 'Ampicillin, anhydrous, European Pharmacopoeia (EP) Reference Standard', '(2S,5R,6R)-6-(((R,E)-2-Amino-1-hydroxy-2-phenylethylidene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-((2R)-2-Amino-2-phenylacetylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate,(2S,5R,6R)-', '6-[(Aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 9CI', 'Totacillin-N', 'Penbritin-S', 'Omnipen-N', '69-52-3', 'Ampicillin (sodium)', '200-708-1', 'Ampicillin sodium', 'Ampicillin sodium salt', 'Sodium ampicillin', 'Citteral', 'Domicillin', 'Penialmen', 'Ampicillin natrium', 'Sodium D-(-)-alpha-aminobenzylpenicillin', 'Ampicillin (as sodium)', 'JFN36L5S8K', 'MLS000028726', 'D(-)-alpha-Aminobenzylpenicillin sodium salt', 'CHEBI:34535', 'NSC-755864', 'SMR000059229', 'Monosodium D-(-)-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'sodium (2S,5R,6R)-6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Ampicillinsodium', 'Binotal sodium', 'Sodium binotal', 'Principen/N', 'Amcill-S', 'Alpen-N', 'sodium;(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Sodium P-50', 'MFCD00064313', 'PEN A/N', 'UNII-JFN36L5S8K', 'Ampiplus Simplex', 'Viccillin (TN)', 'Prestwick_822', 'Ampicillin sodium [USAN:USP:JAN]', 'EINECS 200-708-1', 'Ampicillinum natricum', 'Omnipen-N (TN)', 'Ampicillin sodium salt, cell culture grade', 'Opera_ID_709', '(2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium salt', 'AMPICILLINSODIUMSALT', 'Ampicillin sodium, sterile', 'SCHEMBL40521', 'SPECTRUM1500123', 'AMPICILLIN SODIUM [JAN]', 'Ampicillin sodium (JP17/USP)', 'AMPICILLIN SODIUM [USAN]', 'CHEMBL1200758', 'HMS501H08', 'HY-B0522A', 'AMPICILLIN SODIUM [VANDF]', 'DTXSID60988759', 'AMPICILLIN SODIUM [MART.]', 'HMS1920C21', 'HMS2091I21', 'HMS2232J12', 'AMPICILLIN SODIUM [USP-RS]', 'AMPICILLIN SODIUM [WHO-DD]', 'AMPICILLIN SODIUM [WHO-IP]', 'AMPICILLIN SODIUM SALT [MI]', 'CCG-39691', 's3170', 'AKOS015967315', 'AKOS025147373', 'AMPICILLIN SODIUM [GREEN BOOK]', 'AC-8806', 'AMPICILLIN SODIUM [ORANGE BOOK]', 'NSC 755864', 'AMPICILLIN SODIUM [EP MONOGRAPH]', 'AMPICILLIN SODIUM [USP MONOGRAPH]', 'D-(-)-alpha-Aminobenzylpenicillin &sdot', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta(S*)))-', 'BA166035', 'D-(-)--Aminobenzylpenicillin sodium salt', 'Monosodium (2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'D-(-)-a-Aminobenzylpenicillin sodium salt', 'AMPICILLIN SODIUM, STERILE [WHO-IP]', 'AMPICILLINUM NATRICUM [WHO-IP LATIN]', 'SW220219-1', 'A-7700', 'D02119', 'A836527', 'AMPICILLIN SODIUM (NON-INJECTABLE) [WHO-IP]', 'Q27116136', 'Ampicillin Sodium Salt, Antibiotic for Culture Media Use Only', 'sodium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate', '(2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, sodium salt (1:1)', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, sodium salt, D-(-)-', '6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-,sodiumsalt,d-(-)-4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', 'Sodium (2S-(2alpha,5alpha,6beta(S*)))-6-(aminophenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'sodium(2S,5R,6R)-6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'D-(-)-α-Aminobenzylpenicillin (sodium salt)', '69-53-4', 'Ampicillin (sodium)', '69-52-3']	349.109627	0.2633899999999995	both	mcebio	pluskal_mce_1D3_J6_id
QYASQKXPVNIEMX-UHFFFAOYSA-N	QYASQKXPVNIEMX	O=C1OC2(c3cc(Br)c(O)cc3Oc3c2cc(Br)c(O)c3[Hg])c2ccccc21	O=C1OC2(c3cc(Br)c(O)cc3Oc3c2cc(Br)c(O)c3[Hg])c2ccccc21	129-16-8	"['129-16-8', 'Merbromin', 'DTXSID0045545', ""Mercury, (2',7'-dibromo-3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-4'-yl)hydroxy-, disodium salt"", 'Asceptichrome', 'Aseptichrome', 'Chromargyre', 'Fluorochrome', 'Gallochrome', 'Gynochrome', 'Mercuranine', 'Mercurochromum', 'Mercurocol', 'Mercurophage', 'Planochrome', 'Flavurol', 'Mercurome', ""Mercury, (2',7'-dibromo-3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-4'-yl)hydroxy-, disodium salt"", 'DOMF', 'Merbromin [INN:NF]', 'Merbromine [INN-French]', 'Merbrominum [INN-Latin]', 'Merbromina [INN-Spanish]', 'Mercurochrome-220 soluble', 'UNII-M0T18YH28D', 'DTXCID8025545', 'HSDB 6800', 'HMS3714M16', 'EINECS 204-933-6', 'Tox21_110738', 'CCG-220787', 'NSC 757381', 'F85202', 'Disodium 2,7-dibrom-4-hydroxy-mercuri-fluorescein', ""Fluorescein, 2',7'-dibromo-4'-(hydroxymercurio)-, disodium salt"", 'Mercury dibromofluorescein (disodium salt); ZP1', '129-16-8', 'Merbromin', '129-16-8']"	688.852316	4.3629000000000016	missing	mcebio	pluskal_mce_1D3_J6_id
FFTVPQUHLQBXQZ-KVUCHLLUSA-N	FFTVPQUHLQBXQZ	CN(C)c1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)cc1	CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1	minocycline zwitterion	['minocycline zwitterion', 'CHEBI:77906', '(1S,4aS,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-1-(dimethylazaniumyl)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate', 'minocycline', '10118-90-8', 'Minocyclin', 'Minociclina', 'Dynacin', 'Minocin', 'Minomycin', 'CL 59806', 'MINO', 'Minocyn', '7-Dimethylamino-6-demethyl-6-deoxytetracycline', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', 'CHEBI:50694', 'FYY3R43WGO', 'Tri-minocycline', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'Minocyclinum', 'DTXSID1045033', 'Minocyclinum [INN-Latin]', 'NCGC00183044-01', 'Borymycin', 'Minociclina [INN-Spanish]', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'MIY', 'minociclinum', 'Minocline', 'Minoz', 'HSDB 3130', 'NSC-141993', 'Minocin (Hydrochloride)', 'Vectrin (Hydrochloride)', 'UNII-FYY3R43WGO', 'Minocycline (USAN/INN)', 'BRN 3077644', 'Lactoferrin B & Minocycline', 'Lactoferrin H & Minocycline', 'Minocycline [USAN:INN:BAN]', 'SR-05000001675', '(minocycline)', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', 'NSC141993', 'Spectrum_000967', 'MINOCYCLINE [MI]', 'Prestwick0_000315', 'Prestwick1_000315', 'Prestwick2_000315', 'Spectrum2_001047', 'Spectrum3_000508', 'Spectrum4_000062', 'Spectrum5_001293', 'MINOCYCLINE [INN]', 'MINOCYCLINE [HSDB]', 'MINOCYCLINE [USAN]', 'MINOCYCLINE [VANDF]', 'SCHEMBL4042', 'CHEMBL1434', 'MINOCYCLINE [MART.]', 'SCHEMBL24315', 'BSPBio_002035', 'KBioGR_000583', 'KBioSS_001447', 'MINOCYCLINE [WHO-DD]', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,12aalpha))-', 'CHEMBL69484', 'DivK1c_000450', 'SPBio_000974', 'SPBio_002529', 'DTXCID9025033', 'SCHEMBL16681149', 'BCBcMAP01_000027', 'GTPL10831', 'KBio1_000450', 'KBio2_001447', 'KBio2_004015', 'KBio2_006583', 'KBio3_001535', 'DYKFCLLONBREIL-KVUCHLLUSA-N', 'NINDS_000450', 'HMS2090D03', 'KUC106429N', '(4S,4aS,5aR,12aS)4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide;(4S,4aS,5aR,12aS)4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,12A.ALPHA.))-', 'KSC-12-231B', 'Tox21_113643', 'BDBM50103599', 'HY-17412A', 'LMPK07000002', 'AKOS015969674', 'BCP9000928', 'CL59806', 'DB01017', 'IDI1_000450', 'SMP1_000191', 'NCGC00178854-01', 'NCGC00178854-02', 'NCGC00188954-01', 'AC-30184', 'CL-59806', 'SBI-0051449.P003', 'CAS-10118-90-8', 'AM20090714', 'CS-0009521', 'NS00007904', 'TIGECYCLINE IMPURITY C [EP IMPURITY]', 'C07225', 'D05045', 'D78303', 'AB00053501-03', 'AB00053501_04', 'AB00053501_05', 'EN300-7481098', 'Q415336', 'J-500789', 'SR-05000001675-3', '(2E,4S,4aR,5aS,12aR)-2-(amino-hydroxy-methylidene)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3 ,12-trione', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-', 'Minocycline [USAN:BAN:INN]', 'Minocycline Monohydrochloride', 'Minocin (TN)', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, [4S-(4.alpha.,4a.alpha.,5a.alpha.,12a.alpha.)]-', 'D08LTU', 'CRL-1605 & Minocycline', '(2Z,4S,4aS,5aR,12aS)-2-[amino(hydroxy)methylidene]-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione', 'LS-93850', '13614-98-7', 'Minocycline (hydrochloride)', 'MINOCYCLINE HYDROCHLORIDE', 'Minocycline HCl', 'Arestin', 'Solodyn', 'Periocline', 'Ximino', 'Vectrin', 'Minomax', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride', 'Mynocine hydrochloride', 'Minocycline (as hydrochloride)', 'Minocycline, Hydrochloride', 'DTXSID8044545', '4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride', '0020414E5U', 'Tri-mino', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride', '[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride', 'DTXCID6024545', 'Lederderm', 'Mynocine', 'Acnez', 'Minomycin chloride', 'CHEBI:50697', '(4S-(4alpha,4aalpha,5aalpha,12aalpha))-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, hydrochloride (1:2), (4S,4aS,5aR,12aS)-', 'EINECS 237-099-7', 'Minocycline hydrochloride (internal use)', 'C23H27N3O7.HCl', 'Minocycline, HCl', 'UNII-0020414E5U', 'NCGC00096006-01', 'Prestwick_626', 'Arestin (TN)', 'Dynacin (TN)', 'Solodyn (TN)', 'Minocycline hydrochloride [USP:JAN]', '7-Dimethylamino-6-demethyl-6-deoxytetracycline, HCl', 'MFCD00083669', 'Minocyclinhydrochlorid', 'AMZEEQ', 'MINOLIRA', 'ZILXI', 'minomycin hydrochloride', 'SCHEMBL2537', 'CAS-13614-98-7', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, monohydrochloride, (4S-(4alpha,4aalpha,5aalpha,12aalpha))-', 'MLS002548863', 'SPECTRUM1500414', 'FXFM-244', 'CHEMBL1200881', 'CHEMBL4576719', 'HMS1568P12', 'Pharmakon1600-01500414', '[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride;[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride', 'BCP06597', 'Tox21_111250', 'Tox21_113183', 'Tox21_301590', 'CCG-40107', 'HB4617', 'NSC757120', 's4226', 'MINOCYCLINE HYDROCHLORIDE [MI]', 'Minocycline hydrochloride, crystalline', 'AKOS015951312', 'Minocycline hydrochloride (JP17/USP)', 'Tox21_111250_1', 'CS-1256', 'MINOCYCLINE HYDROCHLORIDE [JAN]', 'NC00460', 'NSC-757120', 'MINOCYCLINE HYDROCHLORIDE [MART.]', 'MINOCYCLINE HYDROCHLORIDE [VANDF]', 'NCGC00178854-03', 'NCGC00255988-01', 'AC-22362', 'AS-75306', 'HY-17412', 'MINOCYCLINE HYDROCHLORIDE [USP-RS]', 'MINOCYCLINE HYDROCHLORIDE [WHO-DD]', 'SMR001906766', 'M2288', 'D00850', 'MINOCYCLINE HYDROCHLORIDE [ORANGE BOOK]', 'MINOCYCLINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000075625', 'Q-201407', 'SR-01000075625-1', 'Q27104777', 'Minocycline hydrochloride, Antibiotic for Culture Media Use Only', 'Minocycline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Minocycline Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Minocycline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(4S,12aS,4aS,5aR)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide Hydrochloride', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamidehydrochloride', '[4S-(4?,4a?,5a?,12a?)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a,tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a,tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, MONOHYDROCHLORIDE, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,12A.ALPHA.))-', 'minocycline zwitterion', 'Minocycline (hydrochloride)', '13614-98-7']	457.1849	-0.9224399999999956	positive	mcebio	pluskal_mce_1D3_J6_id
JDCPEKQWFDWQLI-LUQKBWBOSA-N	JDCPEKQWFDWQLI	CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Ginsenoside Rc	['Ginsenoside Rc', '11021-14-0', 'Panaxoside RC', 'ginsenoside-Rc', 'NSC 310104', 'UNII-0K83B0L786', 'CHEBI:77154', 'EINECS 234-253-5', '0K83B0L786', 'BRN 1677618', 'GinsenosideRc', 'MFCD00133368', 'NSC-310104', '(3beta,12beta)-20-((6-O-(alpha-L-arabinofuranosyl)-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '(3beta,12beta)-20-{[6-O-(alpha-L-arabinofuranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '20-(alpha-L-arabinofuranosyl-(1->2)-beta-D glucopyranosyloxy)-3beta-(beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy)dammar-24-en-12beta-ol', '20-[alpha-L-arabinofuranosyl-(1->2)-beta-D glucopyranosyloxy]-3beta-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]dammar-24-en-12beta-ol', 'CHEMBL451702', 'DTXSID60911542', 'JDCPEKQWFDWQLI-LUQKBWBOSA-N', 'EX-A6779', 'HY-N0042', 's9266', 'AKOS037514670', 'CCG-270633', 'CS-3837', 'NCGC00485983-01', '1ST40134', 'AC-34659', 'AS-56539', 'beta-D-Glucopyranoside, (3beta,12beta)-20-((6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-', 'NS00066757', 'Q27146714', 'GINSENOSIDE RC (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG)', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-20-((6-O-.ALPHA.-L-ARABINOFURANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-', '20-((6-O-alpha-L-Arabinofuranosyl-beta-D-glucopyranosyl)oxy)-12beta-hydroxydammar-24-en-3beta-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', 'GINSENOSIDE RC (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]', 'Ginsenoside Rc', 'Ginsenoside Rc', '11021-14-0']	1078.592375	-1.5634999999999817	missing	mcebio	pluskal_mce_1D3_J6_id
ARAIBEBZBOPLMB-UFGQHTETSA-N	ARAIBEBZBOPLMB	CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N	zanamivir	['zanamivir', '139110-80-8', 'Relenza', '4-Guanidino-Neu5Ac2en', 'GANA', 'Zanamavir', 'GG167', 'GR-121167X', 'GG-167', 'GR 121167X', 'GANA (inhibitor)', '4-Guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid', 'UNII-L6O3XI777I', 'GG 167', 'L6O3XI777I', 'DTXSID0023749', 'CHEBI:50663', 'GR-121167', 'HSDB 7437', '5-Acetamido-2,6-anhydro-3,4,5-trideoxy-4-guanidino-D-glycero-D-galacto-non-2-enonic acid', 'Relenza (TN)', '(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', 'ZMR', 'CHEMBL222813', 'DTXCID503749', '139110-80-8 (free base)', 'MFCD00866966', '5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid', 'ZANAMIVIR (MART.)', 'ZANAMIVIR [MART.]', 'ZANAMIVIR (USP-RS)', 'ZANAMIVIR [USP-RS]', 'ZANAMIVIRHYDRATE', 'ZANAMIVIR (USP MONOGRAPH)', 'ZANAMIVIR [USP MONOGRAPH]', '(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', '(2R,3R,4S)-3-Acetamido-4-guanidino-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid', '(2r,3r,4s)-4-[(diaminomethylidene)amino]-3-acetamido-2-[(1r,2r)-1,2,3-trihydroxypropyl]-3,4-dihydro-2h-pyran-6-carboxylic acid', '5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid', 'D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-', 'CAS-139110-80-8', '4-Guanidino-NeueAc2en', '4 Guanidino Neu5Ac2en', '551942-41-7', 'zanamivirum', 'Dectova', 'Zanamivi', 'Zanamivir [USAN:INN:BAN]', '2qwe', 'NCGC00164561-01', '(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid', '(2R,3R,4S)-3-acetamido-4-guanidino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', 'D-GLYCERO-D-GALACTO-NON-2-ENONIC ACID, 5-(ACETYLAMINO)-4-((AMINOIMINOMETHYL)AMINO)-2,6-ANHYDRO-3,4,5-TRIDEOXY-', 'GR121167X', 'Zanamivir (Relenza)', 'Zanamivir (Relenza)?', '1a4g', 'Zanamivir (USP/INN)', '5-(Acetylamino)-4-', 'ZANAMIVIR [INN]', 'ZANAMIVIR [MI]', 'ZANAMIVIR [HSDB]', 'ZANAMIVIR [USAN]', 'ZANAMIVIR [VANDF]', 'SCHEMBL9501', 'ZANAMIVIR [WHO-DD]', 'GNA', 'BIDD:GT0349', 'BDBM4934', 'ZANAMIVIR [ORANGE BOOK]', 'Zanamivir, >=98% (HPLC)', 'GTPL12307', '4 Guanidino 2 Deoxy 2,3 Didehydro N Acetylneuraminic Acid', '4-guanidino-2-deoxy-2,3-didehydro-N-acetylneuraminic acid', 'J05AH01', 'Acid, 4-Guanidino-2-Deoxy-2,3-Didehydro-N-Acetylneuraminic', '2,3-didehydro-2,4-dideoxy-4-guanidinyl-N-acetylneuraminic acid', '4-guanidino-2,4-dideoxy-2,3-didehydro-N-acetylneuraminic acid', 'Tox21_112190', '2,3-didehydro-2,4-dideoxy-4-guanidino-N-acetyl-D-neuraminic acid', 'BDBM50330326', 's3007', 'AKOS015841013', 'AKOS015994539', 'Tox21_112190_1', 'BS-1017', 'CCG-267828', 'CS-0631', 'DB00558', '5-acetylamino-2,6-anhydro-4-guanidino-3,4,5-trideoxy-D-galacto-non-enoic acid', '5-acetylamino-4-guanidino-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', 'NCGC00164561-02', 'NCGC00164561-08', 'NCGC00164561-11', '(2R,3R,4S)-3-acetamido-4-((diaminomethylene)amino)-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid', '5-(acetylamino)-4-{[amino(imino)methyl]amino}-2,6-anhydro-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid', 'HY-13210', 'NS00003906', 'Z0023', 'C08095', 'C72554', 'D00902', 'AB01566897_01', 'A807485', 'EN300-26991905', 'Q146075', 'Q-201942', 'Zanamivir, United States Pharmacopeia (USP) Reference Standard', 'Zanamivir for assay, EuropePharmacopoeia (EP) Reference Standard', '2,3-Didehydro-2,4-dideoxy-4-guanidine-N-acetyl-acetyl-D-neuraminic acid', '5-acetamido-4-guanidino-2,3,4,5-tetradeoxy-D-glycero-D-galacto-non-2-enopyranosonic acid', '5-Acetamino-2,6-anhydro-4-guanidino-3,4,5-trideoxy-D-galcto-non-enoic acid', 'Zanamivir for system suitability, European Pharmacopoeia (EP) Reference Standard', '(2R,3R,4S)-3-(ACETYLAMINO)-4-{[AMINO(IMINO)METHYL]AMINO}-2-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-3,4-DIHYDRO-2H-PYRAN-6-CARBOXYLIC ACID', '(2R,3R,4S)-4-[(diaminomethylidene)amino]-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid hydrate', '(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', '(4S,5R,6R)-5-acetamido-4-(diaminomethyleneamino)-6-((1R,2R)-1,2,3-trihydroxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-acetylamino-4-guanidino-6-((1R,2R)-1,2,3-trihydroxy-propy)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-acetylamino-4-guanidino-6-((1R,2R)-1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-Acetylamino-4-guanidino-6-((R)-1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-Acetylamino-4-guanidino-6-(1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '4-diaminomethylamino-3-methylcarboxamido-2-(1,2,3-trihydroxypropyl)-(3R)-3,4-dihydro-2H-6-pyrancarboxylic acid(Zanamivir)', '5-Acetylamino-4-guanidino-6-(1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '5-Acetylamino-4-guanidino-6-(1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid(zanamivir)', '5-Formylamino-4-guanidino-6-(1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', 'D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-4-(aminoiminomethyl)amino)-2,6-anhydro-3,4,5-trideoxy-', 'Zanamivir (hydrate)', 'zanamivir', 'Zanamivir', '139110-80-8']	332.133199	-3.785499999999996	both	mcebio	pluskal_mce_1D3_J6_id
WQABCVAJNWAXTE-UHFFFAOYSA-N	WQABCVAJNWAXTE	OCC(S)CS	OCC(S)CS	DIMERCAPROL	['DIMERCAPROL', '2,3-Dimercapto-1-propanol', '59-52-9', '2,3-Dimercaptopropanol', 'Dithioglycerine', 'Dicaptol', 'Sulfactin', '2,3-Dithiopropanol', 'dimercaptopropanol', '1,2-Dithioglycerol', 'Dimersol', 'Antoxol', 'Panobal', 'British Anti-Lewisite', 'British antilewisite', 'Dimercaprolum', 'Dithioglycerol', '1-Propanol, 2,3-dimercapto-', '1,2-Dimercapto-3-propanol', '3-Hydroxy-1,2-propanedithiol', 'Dimercaprol propanol', '2,3-Dimercaptol-1-propanol', 'BAL', 'Usaf me-1', '2,3-Dimercaptopropan-1-ol', 'alpha,beta-Dithioglycerol', '2,3-bis(sulfanyl)propan-1-ol', 'Dimerkaprol', '2,3-Mercaptopropanol', 'Glycerol, 1,2-dithio-', '1-Propanol, 2,3-dimercapto', '2,3-Mercaptopropan-1-ol', 'NSC 4646', '2,3-disulfanylpropan-1-ol', 'NSC 39515', 'CHEBI:64198', 'NSC-4646', '2,3-dithiopropan-1-ol', 'NSC-39515', 'Dimercaptol', '2,3,-dimercapto-1-propanol', '2,3-dimercapto-propan-1-ol', '.alpha.,.beta.-Dithioglycerol', '0CPP32S55X', 'DTXSID5040461', 'NSC4646', 'Glycerol,2-dithio-', 'MFCD00004864', '2,3-Dimercapto-1-propanol; Dithioglycerol', 'WLN: SH1YSH1Q', '1-Propanol,3-dimercapto-', 'Sulfactin (VAN)', 'Dimerkaprol [Czech]', 'Dimercaprolo [DCIT]', 'Dithioglycerol (VAN)', 'Dimercaprolo', 'Dimercaptopropanol (VAN)', 'DMP (VAN)', 'Dimercaprolum [INN-Latin]', '2,3-Dimercapro', 'NSC16865', 'CCRIS 3616', 'HSDB 4004', 'EINECS 200-433-7', 'BRN 1732058', 'dithiopropanol', 'UNII-0CPP32S55X', 'AI3-61820', 'Anti-Lewisite', 'Dimercaprol [USP:INN:BAN:JAN]', 'Spectrum_001965', '2, 3-dimercaptopropanol', 'DIMERCAPROL [MI]', 'Spectrum2_001218', 'Spectrum4_001275', 'Spectrum5_001622', 'DIMERCAPROL [INN]', 'DIMERCAPROL [JAN]', 'DIMERCAPROL [HSDB]', 'DIMERCAPROL [VANDF]', 'BAL (TN)', 'CHEMBL1597', 'DIMERCAPROL [MART.]', 'SCHEMBL15969', 'DIMERCAPROL [WHO-DD]', 'DIMERCAPROL [WHO-IP]', 'KBioGR_001890', 'KBioSS_002524', '2,3 -dimercapto-1-propanol', '4-01-00-02770 (Beilstein Handbook Reference)', 'DivK1c_000997', 'SPBio_001036', '2,3-Disulfanyl-1-propanol #', 'Dimercaprol (JP17/USP/INN)', 'DTXCID3020461', 'HMS503G15', 'KBio1_000997', 'KBio2_002516', 'KBio2_005084', 'KBio2_007652', 'DIMERCAPROL [ORANGE BOOK]', 'NINDS_000997', 'DIMERCAPROL [EP MONOGRAPH]', 'Pharmakon1600-01500252', 'DIMERCAPROL [USP MONOGRAPH]', 'BCP18145', 'HY-B1285', 'NSC39515', 'Tox21_110014', 'BDBM50103608', 'CCG-39156', 'DIMERCAPROLUM [WHO-IP LATIN]', 'NSC760094', 's4446', 'AKOS015895110', 'DB06782', 'NSC-760094', 'CAS-59-52-9', 'IDI1_000997', 'NCGC00013216-01', 'NCGC00344527-01', 'LS-12962', 'NCI60_001345', 'SBI-0051351.P002', 'CS-0013059', 'D0621', 'NS00008126', 'C02924', 'D00167', 'D89691', 'AB00051971_02', '2,3-Dimercapto-1-propanol, >=98% (iodometric)', 'Q413968', 'SR-05000001839', 'SR-05000001839-1', 'W-105317', 'InChI=1/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H', 'DB-053404', 'FT-0625021', 'DIMERCAPROL', 'Dimercaprol', '59-52-9']	124.001657	0.2069	missing	mcebio	pluskal_mce_1D3_J6_id
WRUUGTRCQOWXEG-UHFFFAOYSA-N	WRUUGTRCQOWXEG	NCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCC(O)(P(=O)(O)O)P(=O)(O)O	PAMIDRONIC ACID	"['PAMIDRONIC ACID', 'pamidronate', '40391-99-9', 'Aredia', 'Amidronate', 'Ribodroat', 'Acido pamidronico', '(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid', 'Acide pamidronique', 'Acidum pamidronicum', 'Aminomux', 'Acide pamidronique [INN-French]', 'Acido pamidronico [INN-Spanish]', 'Acidum pamidronicum [INN-Latin]', 'PAMIDRONATE DISODIUM', '(3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)', '(3-Amino-1-hydroxypropylidene)diphosphonic acid', 'Disodium pamidronate', 'UNII-OYY3447OMC', 'Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-', 'EINECS 254-905-2', 'OYY3447OMC', '3-amino-1-hydroxypropane-1,1-diphosphonic acid', '(3-Amino-1-hydroxypropylidene)bisphosphonic acid', 'DTXSID4023414', 'Pamidronic acid (INN)', 'CHEMBL834', 'DTXCID003414', '(3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID', 'CGP-23339AE', 'NCGC00159433-02', 'PAMIDRONATE (MART.)', 'PAMIDRONATE [MART.]', '1159812-33-5', 'PAMIDRONIC ACID [INN]', '(3-Amino-1-hydroxypropane-1,1-diyl)diphosphonic acid', 'Pamidronic acid [INN:BAN]', 'Acide pamidronique (INN-French)', 'Acido pamidronico (INN-Spanish)', 'Acidum pamidronicum (INN-Latin)', '57248-88-1', 'Bisphosphonate 6', 'Ribodroat (TN)', 'CAS-40391-99-9', 'starbld0044121', '106437-12-1', 'ChemDiv1_025240', 'PAMIDRONATE [VANDF]', '3-Amino-1-hydroxypropylidene-1,1-diphosphonate', 'SCHEMBL18361', 'PAMIDRONIC ACID [MI]', 'BIDD:GT0538', 'CHEBI:7903', 'GTPL7259', 'JMC515594 Compound 62', 'BDBM12581', 'HMS658L06', 'M05BA03', 'PAMIDRONIC ACID [WHO-DD]', 'HMS2090C13', 'HMS3749A11', 'BCP17709', 'CCG-2075', 'HY-B0012', 'Tox21_111664', 'HSCI1_000312', 'MFCD00168777', 's2063', 'AKOS003599275', 'Tox21_111664_1', 'CS-7787', 'DB00282', 'NCGC00159433-03', 'NCGC00165862-02', 'FT-0630610', 'NS00005631', 'C07395', 'C75045', 'D07281', 'EN300-119514', 'A825084', 'Propane-1-hydroxy-3-amino-1,1-diphosphonic acid', 'Q627499', 'SR-01000514873', '3-amino-1-hydroxypropane-1,1-diyldiphosphonic acid', 'SR-01000514873-1', '(3-Amino-1-hydroxy-1-phosphono-propyl)-phosphonic acid', ""Phosphonic acid, P,P'-(3-amino-1-hydroxypropylidene)bis-"", 'DIHYDROGEN (3-AMINO-1-HYDROXYPROPYLIDENE)DIPHOSPHONATE', 'STL510914', 'DB-049579', 'PAMIDRONIC ACID', 'Pamidronic acid', '40391-99-9']"	235.001075	-1.6633000000000002	both	mcebio	pluskal_mce_1D3_J6_id
SGOIRFVFHAKUTI-ZCFIWIBFSA-N	SGOIRFVFHAKUTI	CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	Tenofovir	['Tenofovir', '147127-20-6', 'PMPA', '(R)-9-(2-Phosphonomethoxypropyl)adenine', '(R)-PMPA', 'Truvada', 'tenofovir (anhydrous)', 'PMPA gel', '(R)-(((1-(6-AMINO-9H-PURIN-9-YL)PROPAN-2-YL)OXY)METHYL)PHOSPHONIC ACID', 'Tenofovir gel', 'anhydrous tenofovir', 'Tenofovir anhydrous', 'tenofovir (anh.)', 'TFV gel', 'GS-1275', 'Apropovir', 'PMP-A', 'CHEBI:63625', 'anh. tenofovir', 'UNII-W4HFE001U5', 'GS 1275', 'GS-1278', 'Viread (prodrug for Tenofovir)', 'W4HFE001U5', '(R)-9-(Phosphonomethoxypropyl)adenine', '(R)-(1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methylphosphonic acid', '({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid', 'DTXSID9040132', '[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid', 'EC 604-571-2', '147127-20-6 (Tenofovir)', 'UNII-99YXE507IL', 'Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', 'C9H14N5O4P', '9-[(R)-2-(phosphonomethoxy)propyl]adenine', '(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-, (R)-', 'D,L-Tenofovir', '(R)-9-[2-(Phosphonomethoxy)propyl]adenine', 'TENOFOVIR (MART.)', 'TENOFOVIR (USP-RS)', '[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid', '(R)-[[2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic acid', '[2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHONIC ACID', '{[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl}phosphonic acid', 'Phosphonic acid, (((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-', 'PHOSPHONIC ACID, P-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-', 'CHEBI:63716', 'GNA & Tenofovir', 'HHA & Tenofovir', '9-PMPA (tenofovir)', 'PMPA-(R)', 'tenofovirum', 'Tenofovir [USAN:INN:BAN]', 'Rac tenofovir', '((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', 'Tenofovir- Bio-X', '(R)-9-(2-Phosphonoylmethoxypropyl)adenine', 'Tenofovir (Viread)', '9-((R)-2-PHOSPHONOMETHOXY-PROPYL)ADENINE MONOHYDRATE', '9-(2-Phosphonylmethoxypropyl)adenine', 'GS 1278', 'KS-5021', '(((R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid, monohydrate', '(R)-((2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid monohydrate', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-, monohydrate, (R)-', 'TENOFOVIR [INN]', 'TENOFOVIR [MI]', '9-PMPA', 'CHEMBL483', 'TENOFOVIR [WHO-DD]', 'SCHEMBL39724', 'Tenofovir gel (GS-1278)', 'DTXCID7020132', 'Tenofovir, >=98% (HPLC)', 'GTPL10948', 'J05AF07', 'SGOIRFVFHAKUTI-ZCFIWIBFSA-N', 'BCPP000049', 'HMS3264H05', 'Tenofovir (1.0 mg/mL in Water)', 'AC-760', 'BDBM50450813', 'MFCD00943794', 'AKOS015856701', 'AKOS015894941', 'CCG-267345', 'CS-1609', 'DB14126', 'NCGC00167535-16', '1ST10872', 'BT164455', 'HY-13910', 'AM20090678', 'NS00000521', 'T3006', '(R)-9-(Phosphonomethoxypropyl)adenine Hydrate', '(R)-9-[2-(phosphonomethoxy) propyl] adenine', 'C17407', 'EN300-123033', '(R)-9-(2-Phosphonomethoxypropyl)adenine Hydrate', 'AB01274787-01', 'AB01274787_02', 'AB01274787_03', 'A808613', 'Q155954', 'SR-01000883934', 'Q-201787', 'SR-01000883934-1', 'BRD-K15891719-001-02-8', 'Z1546616194', '[(2R)-3-(6-aminopurin-9-yl)-2-methyl-propyl] dihydrogen phosphate', '[[(1R)-2(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]Phosphonic Acid', '[[(1R)-2(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic Acid;', '(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic Acid, Monohydrate', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- & Galanthus nivalis agglutinin (GNA)', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- & Hippeastrum hybrid agglutinin( HHA)', 'TFO', '206184-49-8', 'Tenofovir (hydrate)', 'Tenofovir hydrate', 'tenofovir monohydrate', '(R)-(((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid hydrate', '9-[(R)-2-(Phosphonomethoxy)propyl]adenine monohydrate', 'tenofovir.H2O', 'Tenofovir [USAN]', '99YXE507IL', '[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;hydrate', 'Tenofovir (USAN)', 'Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)', '({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid--water (1/1)', 'Tenofovirhydrate', 'Viread hydrate', 'PHOSPHONIC ACID, P-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-, HYDRATE (1:1)', 'GS 1278 hydrate;PMPA hydrate;TDF hydrate', 'TENOFOVIR [VANDF]', 'ISOAMYLPHENYLACETATE', 'TENOFOVIR [MART.]', 'TENOFOVIR [USP-RS]', 'SCHEMBL3133902', 'CHEMBL3989702', 'GS 1278 hydrate; PMPA hydrate', 'BCP11366', 'HY-13910A', 'MFCD11519982', 's4879', 'AKOS015901786', 'CS-1874', 'AC-24577', 'AS-74359', 'D06074', 'A851348', 'J-013466', '9-[(r)-2-(phosphonomethoxy)propyl]adenine mono-hydrate', '[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid hydrate', '({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid hydrate', '[[(R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic acid, monohydrate', 'Tenofovir monohydrate- (R)-[[2-(6-Amino-9Hpurin-9-yl)-1-methylethoxy]0methyl]-phosphonic acid monohydrate', 'GS 1278 (hydrate); PMPA (hydrate)', 'Tenofovir', 'Tenofovir (hydrate)', '206184-49-8']	287.078341	-0.86023	both	mcebio	pluskal_mce_1D3_J6_id
KJQFBVYMGADDTQ-UHFFFAOYSA-N	KJQFBVYMGADDTQ	CCCCS(=N)(=O)CCC(N)C(=O)O	CCCCS(=N)(=O)CCC(N)C(=O)O	5072-26-4	['5072-26-4', 'BUTHIONINE SULFOXIMINE', 'Butionine sulfoximine', 'Buthionine sulphoximine', '2-Amino-4-(butylsulfonimidoyl)butanoic acid', 'DL-Buthionine-[S,R]-sulfoximine', 'Buthionine sulfoxamine', 'D,L-Buthionine-(S,R)-sulfoximine', 'DL-Buthionine-(S,R)-sulfoximine', 'Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)-', '2-Amino-4-(S-butylsulfonimidoyl)butanoic acid', 'DL-Buthionine-sulfoximine', 'Buthionine-S,R-sulfoximine', 'NSC 381100', 'dl-buthionine (s,r)-sulfoximine', '2-azaniumyl-4-(butylsulfonimidoyl)butanoate', 'S-butyl-DL-homocysteine (S,R)-sulfoximine', 'LW4108Q0BV', 'CHEBI:28714', 'DL-butathionine-(S,R)-sulfoximine', 'MFCD00070309', 'NSC326231', 'NSC381100', 'NSC-381100', 'S-Butyl-DL-homocysteine-[S,R]-sulfoximine', '2-amino-4-(S-butylsulfonimidoyl)butyric acid', 'NSC 326231', 'BRN 2367136', 'Buthione sulfoximine', 'l-buthionine (s,r)-sulfoximine', '71765-30-5', 'BSO', 'UNII-LW4108Q0BV', 'DL-Buthionine-S,R-sulfoximine', 'Sulfoximine, S-(3-amino-3-carboxypropyl)-S-butyl-', 'Lopac0_000231', 'SCHEMBL62033', 'BSPBio_002464', 'SPECTRUM1505108', 'CHEMBL1256575', 'CHEMBL1627290', 'DTXSID6044434', 'CHEBI:176510', 'KJQFBVYMGADDTQ-UHFFFAOYSA-N', 'HMS3260P03', 'BUTHIONINE SULFOXIMINE [MI]', 'BCP24029', 'BCP27775', 'D,L-Buthionine-(S,R)-sulfoximine?', 'Tox21_500231', 's2433', 'AKOS022106364', 'DL-Buthionine-(S,R)-sulfoximine;BSO', 'BUTHIONINE SULFOXIMINE [WHO-DD]', 'CCG-204326', 'DB12870', 'LP00231', 'SDCCGSBI-0050219.P003', 'NCGC00015148-03', 'NCGC00015148-04', 'NCGC00015148-05', 'NCGC00015148-06', 'NCGC00015148-07', 'NCGC00015148-13', 'NCGC00093696-01', 'NCGC00093696-02', 'NCGC00093696-03', 'NCGC00260916-01', 'AS-67962', 'NCI60_002827', 'SY350404', '2-Amino-4-(butylsulfonimidoyl)butanoicacid', 'HY-106376', 'CS-0025687', 'EU-0100231', 'FT-0624379', 'FT-0627738', 'FT-0663956', 'DL-Buthionine-sulfoximine, >=99.0% (TLC)', '2-Amino-4-(butylsulfonimidoyl)butanoic acid #', 'B 2640', 'C04543', 'SR-01000075713', 'Q5002519', 'SR-01000075713-1', '2-amino-4-[butyl(imino)oxo-??-sulfanyl]butanoic acid', 'BRD-A04020513-001-01-9', 'dl-Buthionine(S,R)-sulfoximine (H-DL-Hcy(O,NH,Bu)-OH)', 'STL328818', 'D,L-Buthionine-(S,R)-sulfoximine (Butionine sulfoximine)', 'Buthionine sulfoximine; BSO', '5072-26-4', 'DL-Buthionine-(S,R)-sulfoximine', '5072-26-4']	222.103813	0.6352699999999998	both	mcebio	pluskal_mce_1D3_J6_id
RYYCJUAHISIHTL-UHFFFAOYSA-N	RYYCJUAHISIHTL	O=C(O)c1nc(=O)[nH]c(=O)[nH]1	O=C(O)c1nc(=O)[nH]c(=O)[nH]1	Oxonic Acid	['Oxonic Acid', 'Oteracil', '937-13-3', '5-azaorotic acid', 'Allantoxanic acid', '4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid', 'Oteracil [INN]', 'Oxonate', '1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid', '4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid', '5VT6420TIG', 'CHEBI:30863', '1,4,5,6-tetrahydro-4,6-dioxo-s-triazine-2-carboxylic acid', 'UNII-5VT6420TIG', 'Oxonsaure', 'oxonic-acid', 'dihydroxy-1,3,5-triazine-2-carboxylic acid', '1,3,5-Triazine-2-carboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-', 'OXONIC ACID [MI]', 'OTERACIL [WHO-DD]', 'NCIOpen2_000442', 'OTERACIL [EMA EPAR]', 'SCHEMBL464773', 'CHEMBL181932', 'DTXSID9048358', 'BCP32168', 'AKOS006272679', 'AM84784', 'DB03209', 'SB73387', 'FT-0707227', 'NS00005158', 'EN300-337969', 'S-TRIAZINE-2,4-DIONE-6-CARBOXYLIC ACID', 'Q22075725', '1,3,5-Triazine-2-carboxylicacid,1,4,5,6-tetrahydro-4,6-dioxo-', '4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylicacid', 'Oteracil pound>>5-Azaorotic acid pound>>4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid', 'DB-079670', '2207-75-2', 'Potassium oxonate', 'Oteracil potassium', 'Oxonic acid potassium salt', 'Allantoxanic acid potassium salt', 'Potassium azaorotate', 'Oxonic acid, potassium salt', 'potassium 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylate', 'Potassium 2,6-dihydroxytriazinecarboxylate', 'Potassium 4,6-Dihydroxy-1,3,5-triazine-2-carboxylate', 'Oxonate, potassium', '4R7FFA00RX', 'Oxonic acid (potassium salt)', 'DTXSID5046568', 'CHEBI:80230', 'MFCD00010565', 'Allantoxanic acid, potassium salt', 'Allantoxanic acid, monopotassium salt', 'Potassiumoxonate', 'NSC28841', 'NSC-28841', 'Potassium Allantoxanate', 'NCGC00166236-01', '5-azaoroticacid,potassiumsalt', 'Potassium otastat', '5-Azaorotic acid, potassium salt', 'EINECS 218-627-5', 'NSC 28841', 'potassium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylate', 'Potassium 1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylate', 'Potassium s-triazine-2,4-dione-6-carboxylate', 'UNII-4R7FFA00RX', 'KOX', 'SCHEMBL339417', 'CHEMBL3184847', 'DTXCID3026568', 'OTERACIL POTASSIUM [JAN]', 'ACT04739', 'AMY40569', 'BCP06172', 'OTERACIL POTASSIUM [WHO-DD]', 'Tox21_112362', '1,4,5,6-Tetrahydro-4,6-dioxo-s-triazine-2-carboxylic acid, potassium salt', 'AKOS006229816', 'AKOS015961942', 'AKOS015964230', 'AKOS025116606', 'AC-2039', '1,3,5-Triazine-2-carboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-, monopotassium salt', 'S-1 COMPONENT OTERACIL POTASSIUM', 'AS-13301', 'HY-17511', 'SY036250', 'CAS-2207-75-2', 'TEYSUNO COMPONENT OTERACIL POTASSIUM', 'DB-010118', 'FT-0603597', 'O0164', 'OTERACIL POTASSIUM COMPONENT OF TEYSUNO', 'F14898', 'EN300-1708017', 'Q-100280', 'Q27149343', 'potassium;4,6-dioxo-1H-1,3,5-triazine-2-carboxylate', 'Z3066893590', 'Potassium azaorotate; Potassium otastat', 'Oxonic Acid', 'Potassium oxonate', '2207-75-2']	157.012356	-0.0985300000000003	negative	mcebio	pluskal_mce_1D3_J7_id
BNIQIYMICUFERK-XVFCMESISA-N	BNIQIYMICUFERK	O=c1nc(NO)ccn1C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O	O=c1nc(NO)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	NHC-triphosphate	"['NHC-triphosphate', ""N4-Hydroxycytidine 5'-triphosphate"", '34973-27-8', '[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', ""N(4)-Hydroxycytidine 5'-triphosphate"", ""Cytidine 5'-(tetrahydrogen triphosphate), N-hydroxy-"", 'DTXSID70188521', ""n4-hydroxycytidine-5'-triphosphate"", 'AKOS040744317', 'HY-135867', 'CS-0115669', '[(3S,2R,4R,5R)-3,4-dihydroxy-5-(4-(hydroxyamino)-2-oxohydropyrimidinyl)oxolan-2-yl]methyl hydrogen (phosphonooxy)(hydroxyphosphoryl) phosphate', '[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate', ""N-Hydroxycytidine 5'-triphosphoric acid"", 'NHC-triphosphate', 'NHC-triphosphate', '34973-27-8']"	498.979427	-1.4738200000000006	missing	mcebio	pluskal_mce_1D3_J7_id
MXTLAHSTUOXGQF-UHFFFAOYSA-O	MXTLAHSTUOXGQF	COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1	COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1	Jatrorrhizine	['Jatrorrhizine', '3621-38-3', 'neprotin', 'jateorrhizine', 'Yatrorizine', '2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol', 'Neprotine', '3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium', '7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium', 'CHEBI:6087', 'CHEMBL251055', 'GNF-PF-220', '091S1F8V5Q', '3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino-[3,2-a]isoquinolin-7-ium', '5,6-Dihydro-3-hydroxy-2,9,10-trimethoxydibenzo[a,g]quinolizinium', 'NSC150445', 'NSC209410', 'NSC645313', 'Jateorhizine', 'Jatrochizine', 'Jatrorhizine', 'Jatrorrhizine?', 'UNII-091S1F8V5Q', '5,6-DIHYDRO-3-HYDROXY-2,9,10-TRIMETHOXYDIBENZO(A,G)QUINOLIZINIUM', 'Dehydrocorypalmine', 'Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-', 'EINECS 222-817-3', 'Jatrorrhizine (Neprotine)', 'JATRORRHIZINE [MI]', 'MLS000563433', 'SCHEMBL564128', 'MEGxp0_001765', 'DTXSID40189767', 'MXTLAHSTUOXGQF-UHFFFAOYSA-O', 'HMS2224L17', 'HMS3354I18', 'HMS3885O10', 'HY-N0749', 'BDBM50226670', 's3884', 'AKOS015896759', 'CCG-267897', 'NCGC00247622-01', '1ST40301', 'NCI60_042074', 'SMR000232285', '4-trans-n-Pentylcyclohexyl-4-ethylbiphenyl', 'CS-0009780', 'FT-0686648', 'NS00029996', 'C09553', 'Q10910369', '7,8,13,13a-tetrahydro-3-hydroxy-2,9,10-trimethoxyberbinium', '5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-dibenzo[a,g]quinolizinium', '7,8,13,13|A-Tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium', '2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium-3-ol', 'Berbinium, 7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxy- (8CI)', '2,9,10-Trimethoxy-5,6-dihydro-7lambda~5~-isoquino[3,2-a]isoquinolin-3-ol hydrochloride', 'DB-050230', '483-43-2', 'Jatrorrhizine (hydroxide)', '2,9,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;hydroxide', 'Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-, hydroxide', 'Jatrorrhizine hydroxide', 'HY-N0749A', 'MS-25554', 'CS-0137862', 'Jatrorrhizine', 'Jatrorrhizine (hydroxide)', '483-43-2']	338.138685	0.36901	both	mcebio	pluskal_mce_1D3_J7_id
NLVFBUXFDBBNBW-PBSUHMDJSA-N	NLVFBUXFDBBNBW	NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O	tobramycin	"['tobramycin', '32986-56-4', 'Nebramycin factor 6', 'Nebramycin VI', 'Nebramycin 6', 'Tobi', 'Tobramicin', ""3'-Deoxykanamycin B"", 'Aktob', 'Deoxykanamycin B', 'Tobrex', 'Tobi Podhaler', 'Nebcin', 'vantobra', 'Tobralex', 'Tobramycin Base', '1-Epitobramycin', 'Tobramycetin', 'Tobramycinum', 'Gotabiotic', 'Tobradistin', 'Tobramicina', 'Tobramycine', 'Tobrased', 'Bethkis', 'Tobacin', 'Kitabis Pak', 'Tobramitsetin', 'Tenebrimycin', 'Tenemycin', 'Tobramaxin', 'TOBRAMYCIN SULFATE', 'NEBRAMYCIN', 'NSC 180514', 'Distobram', 'Nebramycin factir 6', 'Kitabis', 'HSDB 3259', 'UNII-VZ8RRZ51VK', 'VZ8RRZ51VK', 'Tobramycine [INN-French]', 'Tobramycinum [INN-Latin]', 'Tobramicina [INN-Spanish]', 'EINECS 251-322-5', 'Lilly 47663', 'Tobracin (TN)', 'Tobrex (TN)', 'BRN 1357507', 'Tobramycin Deuterated', 'DTXSID8023680', 'CHEBI:28864', 'NSC-180514', 'DTXCID903680', '(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol', 'Obramycin', 'ZYLET COMPONENT TOBRAMYCIN', 'TOBRADEX COMPONENT TOBRAMYCIN', 'TOBRAMYCIN COMPONENT OF ZYLET', 'TOBRASONE COMPONENT TOBRAMYCIN', 'TOBRADEX ST COMPONENT TOBRAMYCIN', 'Tobramycin [USAN:USP:INN:BAN:JAN]', 'TOBRAMYCIN COMPONENT OF TOBRADEX', 'TOBRAMYCIN COMPONENT OF TOBRASONE', 'Nebicin', 'TOBRAMYCIN COMPONENT OF TOBRADEX ST', 'Tobramycine (INN-French)', 'Tobramycinum (INN-Latin)', 'Tobramicina (INN-Spanish)', 'TOBRAMYCIN (MART.)', 'TOBRAMYCIN [MART.]', 'TOBRAMYCIN (USP-RS)', 'TOBRAMYCIN [USP-RS]', '(2S,3R,4S,5S,6R)-4-amino-2-(((1S,2S,3R,4S,6R)-4,6-diamino-3-(((2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,5-diol', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl-(1-6))-2-deoxy-L-streptamine', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine', 'C18H37N5O9', 'TOBRAMYCIN (EP MONOGRAPH)', 'TOBRAMYCIN [EP MONOGRAPH]', 'TOBRAMYCIN (USP MONOGRAPH)', 'TOBRAMYCIN [USP MONOGRAPH]', 'Tobramycin (USAN:USP:INN:BAN:JAN)', '(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside', '(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine', 'TOB', 'TOY', 'SR-05000001726', 'SPRC-AB01', 'torbamycin', 'Nebramycin Factor 6;Deoxykanamycin B', 'Tobramycin,(S)', 'Nebcin (Sulfate)', 'NCGC00016814-01', '(2S,3R,4S,5S,6R)-4-amino-2-((1S,2S,3R,4S,6R)-4,6-diamino-3-((2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yloxy)-2-hydroxycyclohexyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,5-diol', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(2,6-DIAMINO-2,3,6-TRIDEOXY-.ALPHA.-D-RIBO-HEXOPYRANOSYL-(1->4))-2-DEOXY-', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[2,6-diamino-2,3,6-trideoxy-.alpha.-D-ribo-hexopyranosyl-(1->4)]-2-deoxy-', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-[2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4)]-2-deoxy-D-streptamine', 'Bethkis (TN)', 'CAS-32986-56-4', 'MFCD00077885', 'Tobramycin Inhalation', 'Tobramycinum (Latin)', 'AT02 - Tobramycin', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl-(1-4))-2-deoxy-', 'Tobi (TN)', 'Spectrum_001072', 'TOBRAMYCIN [MI]', 'TOBRAMYCIN [INN]', 'TOBRAMYCIN [JAN]', 'Prestwick3_000544', 'Spectrum2_000078', 'Spectrum3_000588', 'Spectrum4_000752', 'Spectrum5_001038', 'TOBRAMYCIN [HSDB]', 'TOBRAMYCIN [USAN]', 'TOBRAMYCIN [VANDF]', 'Tobramycin (JP17/USP)', 'SCHEMBL2838', 'CHEMBL1747', 'TOBRAMYCIN [WHO-DD]', 'BSPBio_000587', 'BSPBio_002036', 'KBioGR_001104', 'KBioSS_001552', '4-(2,6-Diamino-2,3,6-trideoxy-alpha-D-glycopyranosyl)-6-(3-amino-3-deoxy-alpha-D-glycopyranosyl)-2-deoxystreptamine', 'MLS000069544', 'Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-tyrideoxy-alpha-D-ribohexopyranosyl-(1-6))-2-deoxy-, D-', 'BIDD:GT0503', 'SPECTRUM1500579', 'Tobramycin Inhalation Solution', 'Tobramycin Ophthalmic Solution', 'SPBio_000295', 'BPBio1_000647', 'TOBRAMYCIN [ORANGE BOOK]', 'GTPL10930', 'KBio2_001552', 'KBio2_004120', 'KBio2_006688', 'KBio3_001536', 'TobramycinInhalation Solution Pak', 'J01GB01', 'S01AA12', 'HMS2090B16', 'HMS2092M17', 'HMS2096N09', 'HMS3713N09', 'Pharmakon1600-01500579', 'HY-B0441', 'Tox21_110626', 'BDBM50366778', 'CCG-39936', 'HB4564', 'NSC757352', 's2514', 'Tobradex (tobramycin + dexamethasone)', 'AKOS016339662', 'DB00684', 'KS-1405', 'NSC-757352', 'NCGC00178852-01', 'NCGC00178852-02', '(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol', 'SMR000058793', 'Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-6))-2-deoxy-, D-', 'SBI-0051915.P003', 'AB00513858', 'NS00003131', 'T2503', 'C00397', 'D00063', 'AB00052438-12', 'AB00052438_13', 'AB00052438_14', 'EN300-7480857', 'SR-01000721898', 'Tobramycin, Antibiotic for Culture Media Use Only', 'Q-201837', 'Q1758380', 'SR-01000721898-2', 'SR-05000001726-1', 'SR-05000001726-2', 'BRD-K05619559-001-12-7', '(1S,2S,3R,4S,6R)-4,6-diamino-3-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[2,6-diamino-2,3,6-trideoxy-.alpha.-D-ribohexopyranosyl-(1->4)]-2-deoxy-', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1?6)-O-[2,6-diamino-2,3,6-trideoxy-.alpha.-D-ribo-hexopyranosyl-(1?4)]-2-deoxy-', 'O-[3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-->6)]-O-[2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-->4)]-2-deoxy-D-streptamine', 'O-[3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)]-O-[2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl-(1->4)]-2-deoxy-D-streptamine', 'O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(2,6-DIAMINO-2,3,6-TRIDEOXY-.ALPHA.-D-RIBO-HEXOPYRANOSYL-(1.ALPHA.6))-2-DEOXY-L-STREPTAMINE', 'O-3-Amino-3-deoxy-?-D-glucopyranosyl-(1-6)-O-[2,6-diamino-2,3,6-trideoxy-?-D-ribohexopyranosyl-(1-4)]-2-deoxy-D-streptamine', 'O-3-Amino-3-deoxy-a-D-glucopyranosyl-(1-6)-O-[2,6-diamino-2,3,6-trideoxy-a -D-ribo-hexopyranosyl-(1-4)]-2-deoxy-D-streptamine', 'O-3-AMINO-3-DEOXY-alpha-D-GLUCOPYRANOSYL-(1->4)-O-(2,6-DIAMINO-2,3,6-TRIDEOXY-alpha-D-RIBO-HEXOPYRANOSYL-(1alpha6))-2-DEOXY-L-STREPTAMINE', 'Nebramycin Factor 6; Deoxykanamycin B', 'tobramycin', 'Tobramycin', '32986-56-4']"	467.259128	-6.295800000000006	missing	mcebio	pluskal_mce_1D3_J7_id
DAYLJWODMCOQEW-TURQNECASA-O	DAYLJWODMCOQEW	NC(=O)c1c[n+](C2OC(COP(=O)(O)O)C(O)C2O)ccc1	NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)ccc1	Nicotinamide ribotide	"['Nicotinamide ribotide', 'NMN(+)', 'beta-nicotinamide ribose monophosphate', '3-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium', ""Nicotinamide ribonucleoside 5'-phosphate"", 'beta-delta-NMN', '3-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1??-pyridin-1-ylium', 'b-NMN', 'b-D-NMN', 'SCHEMBL6858129', 'CHEBI:14648', 'DTXSID401175036', '75414-16-3', 's5259', 'Q27108984', '3-(Aminocarbonyl)-1-(5-O-phosphono-I(2)-D-ribofuranosyl)pyridinium', ""3-Carbamoyl-1-b-D-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt"", '3-(aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium hydroxide inner salt', '3-(aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium inner salt', '3-(aminocarbonyl)-1-(5-O-phosphono-beta-delta-ribofuranosyl)-Pyridinium inner salt', ""3-Carbamoyl-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt"", '3-(aminocarbonyl)-1-(5-O-phosphono-beta-delta-ribofuranosyl)-Pyridinium hydroxide inner salt', 'nicotinamide mononucleotide', '3-(Aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium', '1094-61-7', 'β-Nicotinamide mononucleotide', 'beta-Nicotinamide mononucleotide', 'NMN zwitterion', 'beta-NMN', 'nicotinamide nucleotide', 'NMN', 'beta-nicotinamide D-ribonucleotide', 'nicotinamide ribonucleotide', 'nicotinamide D-ribonucleotide', 'beta-Nicotinamide ribonucleotide', '2KG6QX4W0V', 'CHEBI:16171', '3-(Aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium', 'Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)-, inner salt', '((2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogen phosphate', '((2R,3S,4R,5R)-5-(3-carbamoylpyridinium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogen phosphate', 'UNII-2KG6QX4W0V', 'MFCD00038748', 'EINECS 214-136-5', 'ss-NMN', 'BETANMN', 'b-NM', 'Nicotinamidmononucleotid', '.BETA.-NMN', '.BETA.-D-NMN', 'bmse000260', 'NMN [MI]', 'ss-Nicotinamide mononucleotide', 'fA-Nicotinamide Mononucleotide', 'SCHEMBL105618', 'CHEMBL610238', 'beta -Nicotinamide mononucleotide', 'DTXSID50911152', 'Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-.beta.-D-ribofuranosyl)-, inner salt', 'B-NICOTINAMIDE MONONUCLEOTIDE', 'EX-A3534', 'HY-F0004', 'BDBM50366763', '3-(Aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium inner salt', 'AKOS015896881', 'CCG-267847', 'CS-4996', ""3-carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide 5'-(dihydrogen phosphate) inner salt"", 'AC-35057', 'AS-59655', 'N1123', 'C00455', 'H11919', 'J-002287', 'Q21547155', '3-carbamoyl-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium', '3-(AMINOCARBONYL)-1-(5-O-PHOSPHONO-.BETA.-D-RIBOFURANOSYL)PYRIDINIUM INNER SALT', '3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium, inner salt', '[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methylhydrogenphosphate', '3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium', '3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1??-pyridin-1-ylium', ""AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark-Nicotinamide mononucleotide"", 'β-NM; NMN', 'Nicotinamide ribotide', 'β-Nicotinamide mononucleotide', '1094-61-7']"	335.063879	-2.2532099999999984	positive	mcebio	pluskal_mce_1D3_J7_id
KANJSNBRCNMZMV-ABRZTLGGSA-N	KANJSNBRCNMZMV	COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(O)C(O)C5NS(=O)(=O)O)C(O)C4O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O	CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O	Fondaparinux	['Fondaparinux', '104993-28-4', 'Natural heparin pentasaccharide', 'Arixtra', 'CHEBI:61033', 'UNII-J177FOW5JL', 'J177FOW5JL', 'HSDB 7845', 'DTXSID10146903', 'TRISULFOAMINO HEPARIN PENTASACCHARIDE', 'methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside', 'fondaparin', 'a-D-Glucopyranoside, methylO-2-deoxy-6-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(14)-O-b-D-glucopyranuronosyl-(14)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(14)-O-2-O-sulfo-a-L-idopyranuronosyl-(14)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate)', 'alpha-D-Glucopyranoside, methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranuronosyl-(1-4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-4)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate)', 'SR 90107', 'FONDAPARINUX [HSDB]', 'FONDAPARINUX [VANDF]', 'FONDAPARINUX [WHO-DD]', 'GTPL6819', 'CHEMBL1201202', 'DTXCID9069394', 'SCHEMBL17655218', 'BDBM50511579', 'DB00569', 'NS00078767', 'EN300-19769274', 'Q27077698', '(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R', 'Methyl-O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyra-nuronosyl-(1-->4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-->4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside', 'WURCS=2.0/5,5,4/[a2122h-1a_1-5_1*OC_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O_3*OSO/3=O/3=O_6*OSO/3=O/3=O][a2122A-1b_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O]/1-2-3-4-5/a4-b1_b4-c1_c4-d1_d4-e1', '114870-03-0', 'Fondaparinux (sodium)', 'HY-B0597', 'CS-5878', 'Fondaparin sodium; SR-90107A', 'Fondaparinux', 'Fondaparinux (sodium)', '114870-03-0']	1506.951333	-13.750099999999994	missing	mcebio	pluskal_mce_1D3_J7_id
ZSKVGTPCRGIANV-ZXFLCMHBSA-N	ZSKVGTPCRGIANV	CC(O)C1C(=O)N2C(C(=O)O)=C(SCCN=CN)CC12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@H]12	imipenem	['imipenem', '64221-86-9', 'Imipemide', 'N-Formimidoylthienamycin', 'Imipenem anhydrous', 'Tienamycin', 'Imipenemum', 'N-formimidoyl thienamycin', 'MK 0787', 'CHEBI:471744', 'Imipenem, N-Formimidoyl thienamycin', '(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'Imipenem (INN)', 'Imipenem [INN]', 'Primaxin', 'MK-0787', '(5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure', '(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid', 'CHEMBL148', 'Q20IM7HE75', 'DTXSID2023143', '(5R,6S)-3-(2-Formimidoylamino-ethylsulfanyl)-6-((R)-1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'Imipenen', 'DTXCID903143', 'Anhydrous Imipenem', '(5R,6S)-3-((2-formimidamidoethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'Imipenem, Anhydrous', 'Imipenemum [Latin]', 'CAS-64221-86-9', 'SR-05000000294', 'imipen', 'UNII-Q20IM7HE75', 'NCGC00016928-01', '(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methanimidamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-((1R)-1-hydroxyethyl)-3-((2-((iminomethyl)amino)ethyl)thio)-7-oxo-, (5R,6S)-', '1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-, (5R,6S)-', 'Prestwick_844', 'EINECS 264-734-5', 'MK-787', 'MK0787', 'IMIPENEM [MI]', 'IMIPENEM ANHYDRATE', 'Prestwick0_000519', 'Prestwick1_000519', 'Prestwick2_000519', 'Prestwick3_000519', 'Epitope ID:120384', 'IMIPENEM [WHO-DD]', 'BSPBio_000477', 'BIDD:GT0686', 'SPBio_002398', 'BPBio1_000525', 'SCHEMBL1649260', 'SCHEMBL8781920', 'GTPL10821', 'HY-B1369A', 'Primaxin (imipenem + cilastatin)', 'ZSKVGTPCRGIANV-ZXFLCMHBSA-N', 'HMS1569H19', 'HMS2090A15', 'HMS2096H19', 'HMS3260H20', 'HMS3713H19', 'Pharmakon1600-01506001', 'BCP13012', 'Tox21_110689', 'Tox21_500279', 'BDBM50049708', 'BDBM50213266', 'NSC717864', 'NSC759901', 'AKOS016010844', 'Tox21_110689_1', 'CCG-220519', 'CCG-221583', 'DB01598', 'LP00279', 'NSC-717864', 'SDCCGSBI-0633697.P001', 'NCGC00167958-01', 'NCGC00167958-02', 'NCGC00167958-03', 'NCGC00167958-05', 'NCGC00167958-09', 'NCGC00260964-01', '(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}thio)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,6-[(1R)-1-hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-,(5R,6S)-', 'AS-75130', 'CS-0077844', 'NS00005888', 'C06665', 'D04515', 'D96091', 'AB01563339_01', 'Recarbrio (imipenem + cilastatin + relebactam).', 'EN300-19766283', 'Q425152', 'SR-05000000294-2', 'SR-05000000294-5', 'Thienamycin p-nitrobenzylester hydrochloride(N-methylpyrrolidinonesolvate)', '(5R,6S)-3-({2-[(E)-(aminomethylidene)amino]ethyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(5R,6S)-3-(2-formimidamidoethylthio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '[5R-[5.alpha.,6.alpha.(R*)]]-6-(1-Hydroxyethyl)-3-[[2- [(iminomethyl)amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2- ene-2-carboxylic acid monohydrate', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-((2-((iminomethyl)amino)ethyl)thio)-7-oxo-, (5R-(5-alpha,6-alpha(R*)))-', '1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 6-(1-HYDROXYETHYL)-3-((2-((IMINOMETHYL)AMINO)ETHYL)THIO)-7-OXO-, (5R-(5.ALPHA.,6.ALPHA.(R*)))-', '103730-39-8', '74431-23-5', 'Imipenem monohydrate', 'Imipenem hydrate', '(5R,6S)-3-((2-Formimidamidoethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate', '74431-23-5 (hydrate)', 'N-formimidoyl thienamycin monohydrate', 'Imipenem monohydrate (h2o)', '71OTZ9ZE0A', 'CHEBI:51799', 'NSC-759901', 'Imipenem, Monohydrate', 'Imipenem-1-wasser', '(5R,6S)-3-((2-((E)-(aminomethylene)amino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate', '(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid--water (1/1)', '(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate', 'UNII-71OTZ9ZE0A', 'Imipenem (USP)', 'Imipenem,monohydrate', 'MFCD09753321', 'Imipenem [USAN:USP:INN:BAN:JAN]', 'IMIPENEM [USAN]', 'IMIPENEM [VANDF]', 'IMIPENEM [MART.]', 'Imipenem hydrate (JP17)', 'IMIPEMIDE MONOHYDRATE', 'SCHEMBL5980', 'CHEMBL43708', 'IMIPENEM [ORANGE BOOK]', 'IMIPENEM HYDRATE [JAN]', 'IMIPENEM [USP MONOGRAPH]', 'DTXSID00873392', 'IMIPENEM MONOHYDRATE [MI]', 'PRIMAXIN COMPONENT IMIPENEM', 'RECARBRIO COMPONENT IMIPENEM', '(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate', 'HY-B1369', 's3667', 'IMIPENEM COMPONENT OF PRIMAXIN', 'IMIPENEM MONOHYDRATE [USP-RS]', 'IMIPENEM MONOHYDRATE [WHO-DD]', 'AKOS015962000', 'IMIPENEM COMPONENT OF RECARBRIO', 'AC-6815', 'CCG-213597', 'CS-W019618', 'DS-5383', 'Imipenem monohydrate, >=98% (HPLC)', 'NSC 759901', '(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid monohydrate', 'AC-15445', 'IMIPENEM MONOHYDRATE [EP MONOGRAPH]', 'D00206', 'Imipenem, Antibiotic for Culture Media Use Only', 'Q-101423', 'SR-05000000294-3', 'Q27122763', 'imipenem hydrate; imipenem monohydrate; 74431-23-5; C12H19N3O5S', 'Imipenem monohydrate, United States Pharmacopeia (USP) Reference Standard', 'Imipenem, Pharmaceutical Secondary Standard; Certified Reference Material', '(5R,6S)-3-((2-Formimidamidoethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylicacidhydrate', '(5R,6S)-3-(2-formimidamidoethylthio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate', '(6 R,7 R)-7-AMIMO-8-OXO-3-(1-PROPENYL)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID monohydrate', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-((2-((iminomethyl)amino)ethyl)thio)-7-oxo-, monohydrate, (5R-(5alpha,6alpha(R*)))-', 'imipenem', 'Imipenem monohydrate', '74431-23-5']	299.093977	-0.385699999999999	missing	mcebio	pluskal_mce_1D3_J7_id
CVSVTCORWBXHQV-UHFFFAOYSA-N	CVSVTCORWBXHQV	CN(CC(=O)O)C(=N)N	CN(CC(=O)O)C(=N)N	creatine	['creatine', '57-00-1', 'Creatin', 'Kreatin', 'N-amidinosarcosine', 'Krebiozon', 'N-methyl-N-guanylglycine', '2-(1-Methylguanidino)acetic acid', 'methylglycocyamine', 'Creatine, hydrate', 'Glycine, N-(aminoiminomethyl)-N-methyl-', 'Pyrolysate', '(alpha-Methylguanido)acetic acid', 'Cosmocair C 100', 'N-carbamimidoyl-N-methylglycine', 'Methylguanidoacetic acid', '2-(1-methylcarbamimidamido)acetic acid', 'Creatine, anhydrous', 'Kreatinum', 'Neotine', 'N-(aminoiminomethyl)-N-methylglycine', 'alpha-Methylguanidino acetic acid', 'NSC 8752', 'NSC-8752', 'UNII-MU72812GK0', 'A-MEethyl guanidine acetic acid', '2-[carbamimidoyl(methyl)amino]acetic acid', 'CHEBI:16919', 'AI3-15320', 'HSDB 7336', 'MU72812GK0', '(.alpha.-Methylguanido)acetic acid', '(N-methylcarbamimidamido)acetic acid', 'EINECS 200-306-6', '((amino(imino)methyl)(methyl)amino)acetic acid', 'N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE', 'DTXSID1040451', 'NSC8752', 'EC 200-306-6', 'MFCD00004282', '2-(N-methylcarbamimidamido)acetic acid', 'N-(Aminoiminomethyl)-N-methyl-glycine', 'CREATINE (II)', 'CREATINE [II]', 'CREATINE (USP-RS)', 'CREATINE [USP-RS]', '(N-(AMIDINO)-N-METHYLAMINO)ACETIC ACID', 'N-(amino(imino)methyl)-N-methylglycine', 'N-[amino(imino)methyl]-N-methylglycine', 'Creatine (8CI)', '((amino(imino)methyl)(methyl)amino)acetate', '[[Amino(imino)methyl](methyl)amino]acetate', '[[Amino(imino)methyl](methyl)amino]acetic acid', 'N-((E)-AMINO(IMINO)METHYL)-N-METHYLGLYCINE', 'Kre-Alkalyn', 'Methylguanidoacetate', 'IOM', 'anhydrous ,98%', 'CREATINE [HSDB]', 'CREATINE [INCI]', 'CREATINE [MI]', 'CREATINE [VANDF]', 'bmse000078', 'bmse000950', 'bmse000999', 'CREATINE [WHO-DD]', '(alpha-Methylguanido)acetate', '(a-Methylguanido)acetic acid', 'SCHEMBL21567', 'Creatine, hydrate (Salt/Mix)', 'CHEMBL283800', 'GTPL4496', 'DTXCID9020451', 'STR05570', 'BDBM50357229', 's5588', 'AKOS005717096', 'CCG-266112', 'CS-W011104', 'DB00148', 'HY-W010388', 'Creatine, anhydrous, >=99.0% (NT)', 'NCGC00371407-01', '2-(carbamimidoyl-methyl-amino)acetic acid', 'AC-34370', 'C3610', 'FT-0624083', 'NS00009931', 'C00300', 'D89574', 'EN300-1692957', '[[Amino(imino)methyl](methyl)amino]acetic acid #', 'Q223600', 'W-105270', 'F8880-7830', 'Z1203577925', '1093737-19-9', 'BBL012187', 'STL163516', 'creatine', 'Creatine', '57-00-1']	131.069477	-1.1037299999999988	positive	mcebio	pluskal_mce_1D3_J7_id
PFNFFQXMRSDOHW-UHFFFAOYSA-N	PFNFFQXMRSDOHW	NCCCNCCCCNCCCN	NCCCNCCCCNCCCN	spermine	"['spermine', '71-44-3', 'musculamine', 'neuridine', 'gerontine', 'Spermin', '4,9-Diaza-1,12-dodecanediamine', ""N,N'-Bis(3-aminopropyl)-1,4-butanediamine"", 'Spermine, puriss', 'Diaminopropyltetramethylenediamine', ""N,N'-Bis(3-aminopropyl)butane-1,4-diamine"", ""1,4-Butanediamine, N,N'-bis(3-aminopropyl)-"", '4,9-Diazadodecamethylenediamine', 'Gerotine', '1,4-Bis(aminopropyl)butanediamine', '68956-56-9', 'Spermina', '4,9-Diazadodecane-1,12-diamine', 'Actilip sp-91', '1,4-Bis(aminopropyl) butanediamine', ""N1,N1'-(Butane-1,4-diyl)bis(propane-1,3-diamine)"", 'NSC 268508', ""1,4-Diaminobutane, N,N'-bis(3-aminopropyl)-"", 'BRN 1750791', '1,5,10,14-Tetraazatetradecane', 'UNII-2FZ7Y3VOQX', '2FZ7Y3VOQX', 'AI3-26633', 'EINECS 200-754-2', 'Spermine free base', 'NSC-268508', 'CHEBI:15746', 'MFCD00008215', 'NSC 268508; Neuridine', 'CHEMBL23194', 'DTXSID9058781', ""N,N'-Bis(3-aminopropyl)-1,4-diaminobutane"", 'N1,N4-bis(3-aminopropyl)-1,4-butanediamine', 'diaminopropyl-tetramethylenediamine', '4-04-00-01301 (Beilstein Handbook Reference)', 'NSC268508', '71-44-3 (FREE BASE)', '(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine', 'spermidine 3HCl', '1,4-Butanediamine, N1,N4-bis(3-aminopropyl)-', '71052-31-8', 'SPM', 'MLS002472980', 'C10H26N4', 'Spermina [Italian]', 'SMR001397086', 'Spermine puriss', 'EINECS 273-309-3', '4,12-diamine', 'Spermine, >=97%', 'Tocris-0958', 'GEROTINE [INCI]', 'SPERMINE [MI]', 'Lopac-S-2876', 'Biomol-NT_000213', 'bmse000117', 'EC 273-309-3', 'NCIMech_000206', 'Spermine, min. 98.0%', 'Lopac0_001077', 'SCHEMBL14965', 'WLN: Z3M4M3Z', 'GTPL710', 'Spermine, analytical standard', 'BPBio1_001086', 'SPERMINETETRAHYDROCHLORIDE', 'DTXCID8046872', 'BDBM79403', 'cid_5351186', ""1, N,N'-bis(3-aminopropyl)-"", 'Spermine, >=99.0% (GC)', 'HY-B1777', 'CCG-35276', 'HB0588', 'HSCI1_000212', 's3948', 'AKOS024258603', 'DB00127', 'SB38410', 'SDCCGSBI-0051047.P003', 'N1,N4-bis(3-aminopropyl)-butanediamine', 'NCGC00015941-01', 'NCGC00015941-02', 'NCGC00015941-03', 'NCGC00015941-04', 'NCGC00015941-05', 'NCGC00015941-10', 'NCGC00024902-01', 'NCGC00024902-02', 'NCGC00024902-03', 'AS-35114', 'BP-21388', 'NCI60_035280', 'DB-055526', 'CS-0013806', 'N,Na?Bis(3-aminopropyl)-1,4-diaminobutane', 'NS00014922', 'Spermine, Vetec(TM) reagent grade, >=97%', ""N,N''-bis(3-aminopropyl)butane-1,4-diamine"", 'N1,N4-Bis(3-aminopropyl)butane-1,4-diamine', 'C00750', 'EN300-175597', 'S-7400', 'Z-1049', 'A866441', 'L001114', ""n1,n1'-(butane-1,4-diyl)dipropane-1,3-diamine"", 'Q424597', ""N,N'-Bis(3-aminopropyl)-1,4-tetramethylenediamine"", 'Z1269219211', '2B445AED-6284-43E4-82FE-39598858D67F', '3-aminopropyl-[4-(3-aminopropylamino)butyl]amine;hydrochloride', ""N,N''''-bis(3-aminopropyl)butane-1,4-diamine;hydrochloride"", ""N,N''''-bis(3-azanylpropyl)butane-1,4-diamine;hydrochloride"", 'Spermine, BioReagent, amorphous semi-solid, suitable for cell culture', 'FT-0625219', 'FT-0631308', 'N1,N1-(Butane-1,4-diyl)bis(propane-1,3-diamine)', 'spermine', 'Spermine', '71-44-3']"	202.215747	-0.3565999999999977	positive	mcebio	pluskal_mce_1D3_J7_id
ODHCTXKNWHHXJC-VKHMYHEASA-N	ODHCTXKNWHHXJC	O=C1CCC(C(=O)O)N1	O=C1CC[C@@H](C(=O)O)N1	L-Pyroglutamic acid	['L-Pyroglutamic acid', '98-79-3', 'Pidolic acid', 'Pyroglutamic acid', '5-OXOPROLINE', '5-oxo-L-proline', 'H-Pyr-OH', '(S)-5-Oxopyrrolidine-2-carboxylic Acid', '(2S)-5-oxopyrrolidine-2-carboxylic acid', 'Pyroglutamate', 'pyroglu', 'GLUTIMIC ACID', 'L-Proline, 5-oxo-', '(S)-(-)-2-Pyrrolidone-5-carboxylic acid', '5-L-Oxoproline', 'L-5-Oxoproline', 'Pyrrolidonecarboxylic acid', 'Pidolate', 'Pidolidone', 'Proline, 5-oxo-', '(-)-2-Pyrrolidone-5-carboxylic acid', 'AJIDEW A-100', '(S)-PYROGLUTAMIC ACID', '5-Carboxy-2-pyrrolidinone', 'L-Pyroglutamate', '2-Pyrrolidinone-5-carboxylic acid', 'L-5-Carboxy-2-pyrrolidinone', 'L-GLUTIMINIC ACID', 'L-5-Oxo-2-pyrrolidinecarboxylic acid', '(S)-5-Oxo-2-pyrrolidinecarboxylic acid', '5-Pyrrolidinone-2-carboxylic acid', 'Pyr-OH', '2-L-Pyrrolidone-5-carboxylic acid', 'Pyroglutamic acid, l-', '5-Pyrrolidone-2-carboxylic acid', 'L-2-PYRROLIDONE-5-CARBOXYLIC ACID', 'L-5-Pyrrolidone-2-carboxylic acid', 'L-pca', 'l-pyrrolidone carboxylic acid', 'OXOPROLINE', 'NSC 143034', '(5S)-2-Oxopyrrolidine-5-carboxylic acid', 'NSC-760414', 'SZB83O1W42', 'DTXSID6046260', 'CHEBI:18183', 'NSC9966', 'MFCD00005272', '(S)-2-Pyrrolidone-5-carboxylic acid', 'NSC-143034', '5-OXO-2-PYRROLIDINECARBOXYLIC ACID', 'NCGC00160613-01', 'DTXCID4026260', 'GLUTIMINIC ACID', 'Pidolic acid [INN]', 'L-GLUTIMIC ACID', 'Acide pidolique', 'oxo-proline', 'Acido pidolico', 'Acidum pidolicum', 'CAS-98-79-3', '2-Pyrrolidone-5-carboxylate', 'L-Glutamic acid gamma-lactam', 'pGlu-OH', 'SMR000857158', 'Acide pidolique [INN-French]', 'Acido pidolico [INN-Spanish]', 'Acidum pidolicum [INN-Latin]', 'PYRROLIDINONECARBOXYLIC ACID', 'L-PYRROLIDONECARBOXYLIC ACID', '2-Oxopyrrolidine-5-carboxylic acid', 'NSC 9966', 'EINECS 202-700-3', 'L-PYRROLIDINONECARBOXYLIC ACID', 'PYRROLIDONE-5-CARBOXYLIC ACID', 'Proline, 5-oxo-, L-', 'Pidolic acid [INN:BAN]', '2-Benzothiazolesulfenic acid morpholide', 'UNII-SZB83O1W42', 'Glutiminate', 'Glutimate', 'pidolic-acid', 'pGlu', 'L-Glutiminate', 'L-Glutimate', '(S)-Pyroglutamate', '(-)-Pyroglutamate', 'L-pyro-glutamic acid', 'Pyrrolidinonecarboxylate', '(L)-pyroglutamic acid', 'Ajidew A 100', 'L-Pyrrolidonecarboxylate', 'Oxopyrrolidinecarboxylate', '(-)-Pyroglutamic acid', 'L-Glutamic Acid Lactam', 'L-Pyrrolidinonecarboxylate', 'Pyrrolidone-5-carboxylate', 'L-Glutamic acid g-lactam', 'PCA [INCI]', 'Rec-PGA 273K', 'pyrrolidone car-boxylic acid', 'L-Pyroglutamic acid, 97%', 'Oxopyrrolidinecarboxylic acid', 'SCHEMBL15790', '(S)-(-)-pyroglutamic acid', 'L-Pyroglutamic acid, BioXtra', 'MLS001332421', 'MLS001332422', '2-Pyrrolidinone-5-carboxylate', '5-Pyrrolidinone-2-carboxylate', '2-L-Pyrrolidone-5-carboxylate', 'L-2-Pyrrolidone-5-carboxylate', 'PIDOLIC ACID [WHO-DD]', 'CHEMBL397976', 'L-Glutamic acid .gamma.-lactam', 'PYROGLUTAMIC ACID, (L)', 'L-PYROGLUTAMIC ACID [MI]', '(S)-2-Pyrrolidone-5-carboxylate', 'L-5-Oxo-2-pyrrolidinecarboxylate', '(-)-2-Pyrrolidone-5-carboxylate', 'HMS2231L11', 'HMS3264E20', 'Pharmakon1600-01506185', '2-Oxopyrrolidine-5(S)-carboxylate', 'PYROGLUTAMIC ACID [USP-RS]', 'CS-M0659', 'GLP', 'NSC-9966', 'NSC11742', 'STR02331', '(S)-5-Oxo-2-pyrrolidinecarboxylate', 'Tox21_111936', 'CCG-36432', 'GEO-04256', 'NSC-11742', 'NSC760414', 's5823', '(5S)-2-Oxopyrrolidine-5-carboxylate', 'AKOS015855330', 'Tox21_111936_1', '(2S)-5-pyrrolidone-2-carboxylic acid', '(S)-(-)-g-Butyrolactam-g-carboxylate', '(S)-5-oxopyrolidine-2-carboxylic acid', '2-Oxopyrrolidine-5(S)-carboxylic acid', 'AM83732', 'DB03088', '(S)-(-)-2-Pyrrolidone-5-carboxylate', 'L-Pyroglutamic acid, >=99.0% (T)', '(5S)-2-xopyrrolidine-5-carboxylic acid', 'NCGC00160613-02', '(S)-5-oxo-pyrrolidine-2-carboxylic acid', 'AC-15173', 'BP-12844', 'HY-76082', '(S)-(-)-g-Butyrolactam-g-carboxylic acid', '(s)-(-)-2-pyrrolidinone-5-carboxylic acid', 'NS00006581', 'P0573', '(S)-(-)-gamma-Butyrolactam-gamma-carboxylate', 'EN300-72896', 'C01879', 'M03204', 'P-8490', 'P17107', 'AB00514366_07', '(S)-(-)-gamma-Butyrolactam-gamma-carboxylic acid', 'A845910', 'Q60998677', 'F8889-8712', 'Z1154378309', 'Pidolic acid, European Pharmacopoeia (EP) Reference Standard', 'E478F48D-E369-43AE-8132-08D819242518', 'Pyroglutamic Acid, United States Pharmacopeia (USP) Reference Standard', 'ACT09037', 'DB-002779', '74536-44-0', 'Metadoxine', 'Metasin', 'Metadoxil', 'Metadoxin', 'EJQ7M98H5J', '(2S)-5-oxopyrrolidine-2-carboxylic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol', '(5-hydroxy-6-methylpyridine-3,4-diyl)dimethanol (S)-5-oxopyrrolidine-2-carboxylate', '4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid', 'EINECS 277-913-8', 'UNII-EJQ7M98H5J', 'Alcoliv', 'Metadoxil (TN)', 'METADOXINE [MART.]', '5-Oxo-L-proline, compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1)', 'METADOXINE [WHO-DD]', 'PYRIDOXINE PYROGLUTAMATE', 'pyridoxine-pyrrolidone carboxylat', 'DTXSID80996053', 'HY-B1898', 'MFCD08704232', 's5060', 'AKOS015913487', 'CCG-267444', 'KS-5225', '5-Oxo-L-proline compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1)', 'CS-0013958', 'D08186', 'D70320', 'EN300-7373245', 'Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat', 'L-Pyroglutamic acid', 'Metadoxine', '74536-44-0']	129.042593	-0.6504000000000001	negative	mcebio	pluskal_mce_1D3_J7_id
ODKSFYDXXFIFQN-UHFFFAOYSA-N	ODKSFYDXXFIFQN	NC(N)=NCCCC(N)C(=O)O	NC(N)=NCCCC(N)C(=O)O	DL-Arginine	['DL-Arginine', '7200-25-1', 'Arginine, DL-', '2-amino-5-guanidinopentanoic acid', 'L(+)-Arginine', 'MFCD00063117', 'FL26NTK3EP', '7004-12-8', 'DL-2-Amino-5-guanidinopentanoic acid', 'DL-Arginine, free base', 'H-DL-Arg-OH', 'D(-)-Arginine', 'C6H14N4O2', 'arginin', 'D-Arg', 'WLN: MUYZM3YZVQ &GH', '(+-)-Arginine', 'Arginine monohydrochloride, L-(+)-', 'UNII-FL26NTK3EP', '2-amino-5-carbamimidamidopentanoic acid', 'Harg', 'CCRIS 8597', 'DL arginine', '3h-arginine', 'Arginine #', 'NCGC00015064-02', 'Amino acid(Arg-)', 'L-arginine;Arginine', 'EINECS 230-571-3', 'arginine + ornithine', 'DL-Arginine Hydrate', 'L-ARGININE,', 'Arg130', 'SCHEMBL1790', 'SCHEMBL290308', 'DTXSID8022618', 'SCHEMBL13337955', 'CHEBI:29016', 'Ornithine, N5-(aminoiminomethyl)-', 'BCP29342', 'BCP34416', 'HY-N0454', 'DL-Arginine, >=97.0% (NT)', 'NSC206269', 's5549', 'AKOS001042136', 'AKOS016050614', 'AKOS022902523', 'AM81501', 'CCG-266392', 'Norvaline, 5-[(aminoiminomethyl)amino]-', 'AS-14180', 'SY018359', 'SY061688', '2-amino-5-(carbamimidamido)pentanoic acid', 'CS-0008983', 'NS00005927', 'EN300-34006', 'A-8570', 'A-8571', 'C02385', 'L000918', 'H-D-Arg-OH;(R)-2-amino-5-guanidinopentanoic acid', 'Pentanoic acid, 2-amino-5-[(aminoiminomethyl)amino]-', 'Q27104032', 'Z56896349', '(S)-(+)-Arginine; 2-Amino-5-guanidinovaleric acid; 2-Amino-5-guanidinopentanoic acid', 'InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10', 'laevo-arginine', 'MFCD00063116', 'NSC203450', 'L-Arginine Base', 'N~5~-(diaminomethylidene)ornithine', 'L-2-Amino-5-guanidinovaleric Acid', 'BBL028093', 'STL186110', 'STL191431', 'DB-043338', 'FT-0624451', 'FT-0625437', 'FT-0627695', 'DL-Arginine', 'DL-Arginine', '7200-25-1']	174.111676	-1.548099999999999	missing	mcebio	pluskal_mce_1D3_J8_id
HNSDLXPSAYFUHK-UHFFFAOYSA-N	HNSDLXPSAYFUHK	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	DOCUSATE	['DOCUSATE', 'Docusate hydrogen', '10041-19-7', 'Spolion 8', 'DIOCTYL SULFOSUCCINATE', 'Diocto', '1,4-Bis(2-ethylhexyl) 2-sulphosuccinate', '1,4-Bis(2-ethylhexyl) sulfosuccinate', 'Doc-Q-Lace', 'EINECS 233-124-0', 'Dioctylsulfosuccinsaeure', 'DIOCTYLSULFOSUCCINATE', '1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid', 'Colace', 'UNII-M7P27195AG', 'M7P27195AG', 'Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester', 'Bis(2-ethylhexyl)succinat-2-sulfonsaeure', 'CHEBI:534', 'Sulfosuccinic Acid bis(2-Ethylhexyl) Ester', 'DTXSID1044279', 'Dioctyl sulfosuccinic acid', '1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure', '1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid', 'DOCUSATES (MART.)', 'DOCUSATES [MART.]', 'Butanedionic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester', 'Butanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester', '1,4-Bis((2-ethylhexyl)oxy)-1,4-dioxobutane-2-sulfonic acid', '1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure [IUPAC]', 'Sulfosuccinate, Dioctyl', 'Docusates', 'Dionex', '1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure (IUPAC)', 'Di-beta-ethylhexyl sodium sulfo-succinate', 'DOCUSATE [VANDF]', 'bmse000720', 'DOCUSATE [WHO-DD]', 'SCHEMBL41958', 'CHEMBL1477036', 'DTXCID9024279', 'bis(2-ethylhexyl) sulfosuccinate', 'LMFA07010721', 'DB11089', 'NS00067044', 'C07874', 'EN300-20176424', 'Q27105309', '21954-86-9', 'Sulfosuccinic acid bis(2-ethylhexyl)', '577-11-7', 'Docusate (Sodium)', 'Docusate sodium', 'Dioctyl sodium sulfosuccinate', 'Dioctyl sulfosuccinate sodium salt', 'Aerosol OT', 'Constonate', 'Dioctylal', 'Diotilan', 'Disonate', 'Molatoc', 'Regutol', 'Doxol', 'Nevax', 'Velmol', 'Doxinate', 'Dialose', 'Molcer', 'Soliwax', 'Waxsol', 'Docusate sodium salt', 'Diox', 'Manoxol OT', 'Adekacol EC 8600', 'Bis(2-ethylhexyl) sulfosuccinate sodium salt', 'Comfolax', 'Coprola', 'Dulcivac', 'Eurowet', 'Jamylene', 'Empimin op70', 'Sanmorin ot 70n', 'Airrol ct-1', 'Mackanate dos-70', 'Nikkol otp-75', 'Triton gr-pg 70', 'Gemtex pa-70', 'Rapisol a 30', 'Bis(2-ethylhexyl) sodium sulfosuccinate', 'Nissan rapisol a 30', 'Dioctyl ester of sodium sulfosuccinic acid', 'Ins no.480', 'Monawet mo 65-150', 'Ins-480', 'Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt', 'F05Q2T2JA0', 'DTXSID8022959', 'Sodium 1,4-bis(2-ethylhexyl) sulfosuccinate', 'Diethylhexyl Sodium Sulfosuccinate', 'sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate', 'sodium docusate', 'NSC-760404', 'AOT', 'Diomedicone', 'Clestol', 'Complemix', 'Defilin', 'Dioctlyn', 'Diosuccin', 'Dulsivac', 'Laxinate', 'Mervamine', 'Molofac', 'Requtol', 'Sobital', 'Coprol', 'Diovac', 'Konlax', 'Kosate', 'Obston', 'Softil', 'Revac', 'E 480', 'E-480', 'Modane Soft', 'Alcopol O', 'Alphasol OT', 'Manoxal OT', 'Sulfimel DOS', 'Aerosol AOT', 'Aerosol GPG', 'Wetaid SR', 'Aerosol OT-A', 'Laxinate 100', 'Sanmorin OT 70', 'Triton GR 7', 'Triton GR-5', 'DTXCID102959', 'Aerosol OT 70PG', 'Aerosol OT 75', 'Celanol DOS 65', 'Celanol DOS 75', 'DESS', 'Humifen WT 27G', 'Monawet MD 70E', 'Solusol-75%', 'Nikkol OTP 70', 'Aerosol A 501', 'Alkasurf SS-O 75', 'Solusol-100%', 'Nekal WT-27', 'Berol 478', 'Coloxyl', 'Dioctyl', 'Docolace', 'Docuprene', 'Geriplex', 'Silace', 'Unilax', 'Bloat treatment', 'Docusato sodico', 'Sodium bis(2-ethylhexyl) sulfosuccinate', 'Dioctyl sodium sulfosuccinate (JAN)', 'Docusate sodique', 'Dialose Plus', 'Natrii dioctylsulfosuccinas', 'Tex-Wet 1001', 'Senokot S', 'Correctol Caplets', 'Correctol Tablets', 'Senokap DSS', 'Docusatum natricum', 'D-S-S', 'Doc Q Lace', 'CAS-577-11-7', 'Sodium dioctyl sulphosuccinate', 'DIOCTYL SODIUM SULFOSUCCINATE [JAN]', 'Correctol Extra Gentle Tablets', 'Docusate sodique [INN-French]', 'Docusato sodico [INN-Spanish]', 'Docusatum natricum [INN-Latin]', 'HSDB 3065', '2-Ethylhexyl sulfosuccinate sodium', 'NCGC00164140-03', 'EINECS 209-406-4', 'SV 102', 'Bis(2-ethylhexyl)sodium sulfosuccinate', 'Dioctyl ester of sodium sulfosuccinate', 'Di-(2-ethylhexyl) sodium sulfosuccinate', 'Sodium di-(2-ethylhexyl) sulfosuccinate', 'Dioctyl sodium sulphosuccinat', 'UNII-F05Q2T2JA0', 'Prenexa', 'Purgasol', 'Vinacol', 'Bis(2-ethylhexyl) S-sodium sulfosuccinate', 'AI3-00239', 'Docusate Sod', 'Sodium 1,4-bis(2-ethylhexyl)sulfosuccinate', '1,4-Bis(2-ethylhexyl) sodium sulfosuccinate', 'Sodium sulfodi-(2-ethylhexyl)-sulfosuccinate', 'Senexon-S', 'Folca[s care pme', 'Folcal DHA', 'Senna-S', 'Di(2-ethylhexyl)sulfosuccinic acid, sodium salt', 'Bis(ethylhexyl) ester of sodium sulfosuccinic acid', 'Bis-2-ethylhexylester sulfojantaranu sodneho [Czech]', 'Colace (TN)', 'MFCD00012455', 'Sodium di(2-ethylhexyl)sulfosuccinate', 'Sulfosuccinic acid, bis(2-ethylhexyl)ester sodium salt', 'Docusate sodium [USAN:USP:INN:BAN]', 'Sol sodowej sulfobursztynianu dwu-2-etyloheksylowego [Polish]', 'Docusate sodium (USP)', 'Bis-2-ethylhexylester sulfojantaranu sodneho', 'CHEMAX DOSS/75E', 'Succinic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt', 'NCGC00183136-01', 'EC 209-406-4', 'SCHEMBL4113', 'DOCUSATE SODIUM [II]', 'DOCUSATE SODIUM [MI]', 'MLS004773938', 'DOCUSATE SODIUM [INN]', '1,4-Bis(2-ethylhexyl)sulfobutanedioate, sodium salt', 'Sol sodowej sulfobursztynianu dwu-2-etyloheksylowego', 'DOCUSATE SODIUM [HSDB]', 'DOCUSATE SODIUM [USAN]', 'CHEBI:4674', 'Sulfosuccinic acid bis(2-ethylhexyl) ester sodium salt', 'DOCUSATE SODIUM [VANDF]', 'CHEMBL1905872', 'DOCUSATE SODIUM [MART.]', 'Correctol Stool Softener Laxative', 'DOCUSATE SODIUM [USP-RS]', 'DOCUSATE SODIUM [WHO-DD]', 'Sulfosuccinic acid, di-(2-ethylhexyl) ester, sodium salt', 'HMS3264P07', 'HMS3885B10', 'sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate', 'BCP31325', 'HY-B1268', '4-(4-Bromophenoxymethyl)benzoicacid', 'Aerosol&trade; OT, Solid Anhydrous', 'Sodium dioctyl sulfosuccinate (INN)', 'Tox21_112087', 'Tox21_113469', 'Tox21_201342', 'Tox21_300496', 's4588', 'DIOCTYL DISODIUM SULFOSUCCINATE', 'AKOS015901806', 'DOCUSATE SODIUM [USP IMPURITY]', 'CCG-213234', 'CS-4813', 'DOCUSATE SODIUM [USP MONOGRAPH]', 'NSC 760404', 'Sodium Di(2-ethylhexyl) Sulfosuccinate', 'Docusate sodium salt, BioXtra, >=99%', 'Dioctyl sulfosuccinate sodium salt, 96%', 'NCGC00164140-01', 'NCGC00254414-01', 'NCGC00258894-01', 'AS-13347', 'E480', 'SMR001595510', 'DIOCTYL SODIUM SULFOSUCCINATE [FCC]', 'Dioctyl Sodium Sulfosuccinate with Ethanol', 'Bis(2-ethylhexyl) sulfosuccinatesodium salt', 'Dioctyl sulfosuccinate sodium salt, >=97%', 'AEC DIETHYLHEXYL SODIUM SULFOSUCCINATE', 'FT-0689234', 'D00305', 'Docusate sodium salt, p.a., 99.0-100.5%', 'E77584', 'DIETHYLHEXYL SODIUM SULFOSUCCINATE [INCI]', 'Docusate sodium salt, purum, >=96.0% (TLC)', 'Docusate sodium salt, BioUltra, >=99.0% (TLC)', 'Docusate sodium, meets USP testing specifications', 'Dioctyl Sodium Sulfosuccinate with Diethylene Glycol', 'Dioctyl Sodium Sulfosuccinate with Propylene Glycol', 'Q2815334', 'W-105447', 'F8880-5559', 'Docusate sodium, British Pharmacopoeia (BP) Reference Standard', 'Docusate sodium, European Pharmacopoeia (EP) Reference Standard', 'sodium 1,4-bis(2-ethylhexyloxy)-1,4-dioxobutane-2-sulfonate', 'Docusate sodium, United States Pharmacopeia (USP) Reference Standard', '1,4-bis(2-ethylhexyl)sodiumsulfosuccinate pound>>Dioctyl sulfosuccinate sodium salt', 'Butanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt (1:1)', 'Yal', 'Dioctyl sulfosuccinate (sodium salt)', 'DOCUSATE', 'Docusate (Sodium)', '577-11-7']	422.233825	4.152100000000004	missing	mcebio	pluskal_mce_1D3_J8_id
DCXYFEDJOCDNAF-REOHCLBHSA-N	DCXYFEDJOCDNAF	NC(=O)CC(N)C(=O)O	NC(=O)C[C@H](N)C(=O)O	L-asparagine	['L-asparagine', 'asparagine', '70-47-3', 'altheine', '(S)-asparagine', 'Aspartamic acid', 'H-Asn-OH', 'agedoite', 'Asparamide', 'Crystal VI', 'asparagine acid', '(S)-2,4-diamino-4-oxobutanoic acid', '(-)-asparagine', '2-Aminosuccinamic acid', 'alpha-aminosuccinamic acid', 'Asparagine, L-', 'L-Asparagine anhydrous', 'L-Aspartamine', 'L-2,4-diamino-4-oxobutanoic acid', 'aspartic acid beta-amide', 'Asparagine anhydrous', 'ASN', 'L-asparatamine', '(2S)-2-amino-3-carbamoylpropanoic acid', 'L-b-Asparagine', 'Asparagine (VAN)', 'Aspartic acid amide', '2-aminosuccinamic acid, L-', 'butanoic acid, 2,4-diamino-4-oxo-, (S)-', '(2S)-2,4-diamino-4-oxobutanoic acid', 'L-2-aminosuccinamic acid', 'L-Asparagin', '7NG0A2TUHQ', 'L-beta-Asparagine (VAN)', 'L-aspartic acid beta-amide', 'L-beta-asparagine', 'NSC 82391', 'L-Asn', '5Z33R5TKO7', '2,4-diamino-4-oxobutanoic acid, (S)-', 'CHEBI:17196', 'HSDB 7425', 'EINECS 200-735-9', 'MFCD00064401', 'NSC-82391', '(S)-2-amino-3-carbamoylpropanoic acid', 'UNII-5Z33R5TKO7', 'Nor Benzphetamine Hydrochloride', 'DTXSID10883220', 'Aminoplasmal', 'Normofundin', 'Nutrifundin', 'Thomaeamin', '(S)-2-Aminosuccinic acid 4-amide', 'asparagin', 'asparagina', 'L-Asparagin-1-wasser', 'Hasp', 'UNII-2PD79VF521', 'ASPARAGINE ANHYDROUS (USP-RS)', 'ASPARAGINE ANHYDROUS [USP-RS]', 'L-(+)-Asparagine', 'L-.beta.-Asparagine', 'Aspartic acid b-amide', 'a-Aminosuccinamic acid', 'NSC 760099', 'CHEBI:22653', 'aspargine', 'Aspartamate', '(-)-Asparagine; Asn; Asparamide', 'L-?Asparagine', 'a-Aminosuccinamate', '2-Aminosuccinamate', 'anhydrous,98%', 'Asn-OH', 'alpha-Aminosuccinamate', '4-imino-L-homoserine', 'alpha Amminosuccinamate', 'L-Asparagine (9CI)', 'H-Asn-OH H', 'ASPARAGINE [MI]', 'Aspartic acid beta amide', 'N-Lauryl-N-methyltaurine', 'ASPARAGINE [HSDB]', 'ASPARAGINE [INCI]', 'ASN NH3+ COOH', 'alpha Amminosuccinamic acid', 'Asparagine, L- (8CI)', 'bmse000030', 'bmse000912', 'Aspartic acid .beta. amide', 'L-ASPARAGINE [FCC]', 'L-Asparagine (H-Asn-OH)', 'ASPARAGINE [WHO-DD]', '.alpha.-Aminosuccinamic acid', 'L-(+)-Asparagine anhydrous', 'CHEMBL58832', 'ASPARAGINE (L) HYDRATE', '(-)-Asparagine;Asn;Asparamide', 'GTPL4533', 'p-aminosalicylicacidmagnesiumsalt', 'SCHEMBL3126352', 'L-2,4-Diamino-4-oxobutanoate', 'US9138393, L-Asparigine', 'US9144538, L-Asparigine', 'BDBM181137', 'DTXCID901022769', 'Pharmakon1600-01301002', '(S)-2,4-Diamino-4-oxobutanoate', 'L-Asparagine, >=98% (HPLC)', 'HY-N0667', 'STR07164', 'B2,4-(S)-diamino-4-oxo-utanoate', 'NSC760099', 's5571', 'AKOS006239067', 'AC-4657', 'AM81554', 'CCG-266117', 'DB00174', 'NSC-760099', 'B2,4-(S)-diamino-4-oxo-utanoic acid', 'NCGC00344576-01', 'BP-23453', 'A0542', 'CS-0009702', 'NS00002372', 'EN300-67209', 'L-Asparagine, Vetec(TM) reagent grade, 98%', 'A-9031', 'C00152', 'M02998', 'A937078', 'Q29519883', 'F1905-7151', 'Nor Benzphetamine Hydrochloride (1.0mg/ml in Methanol)', 'Z1066276474', '3C28F6A9-E581-4255-ACCF-F75597AB288F', 'L-Asparagine, certified reference material, TraceCERT(R)', 'Asparagine anhydrous, United States Pharmacopeia (USP) Reference Standard', 'L-Asparagine, BioReagent, suitable for cell culture, suitable for insect cell culture', 'L-alpha-Aminosuccinamic Acid', 'L-asparagine', 'L-Asparagine', '70-47-3']	132.053492	-1.7263000000000002	missing	mcebio	pluskal_mce_1D3_J8_id
GHNLDCGDRKOMDH-WFQHPHTQSA-N	GHNLDCGDRKOMDH	CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)CCNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(N)=O	CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O	BDBM86502	['BDBM86502', '[D-Tyr6,Beta-Ala11,Phe13,Nle14]Bn(6-14)', 'BA 1 (TFA)', 'MS-32075', 'BDBM86502', 'BA 1 (TFA)', None]	1132.581799	-1.398370000000011	missing	mcebio	pluskal_mce_1D3_J8_id
LIPOUNRJVLNBCD-UHFFFAOYSA-N	LIPOUNRJVLNBCD	CC(=O)OP(=O)(O)O	CC(=O)OP(=O)(O)O	acetylphosphate	['acetylphosphate', 'acetyl phosphate', '590-54-5', 'phosphono acetate', 'acetyl dihydrogen phosphate', '(acetyloxy)phosphonic acid', 'acetyl-P', 'Acetic acid, monoanhydride with phosphoric acid', '54979W5TJB', 'Acetylphosphic acid', 'UVW', 'acetylphosphoric acid', 'acetylphosphat', 'monoacetyl phosphate', 'bmse000261', 'SCHEMBL49771', 'acetic phosphoric monoanhydride', 'UNII-54979W5TJB', 'CHEBI:15350', 'DTXSID40207738', 'LIPOUNRJVLNBCD-UHFFFAOYSA-N', 'Acetyl phosphate (C2H3O2(HO)2PO)', 'AKOS006329198', 'ethanol, 1-oxo-, dihydrogen phosphate', 'DB02897', 'Acetic acid, anhydride with H3PO4 (6CI)', 'NS00069407', 'Phosphoric acid, anhydride with AcOH (6CI)', 'C00227', 'Phosphoric acid, monoanhydride with acetic acid (8CI)', 'Q15495451', 'Acetic acid, monoanhydride with phosphoric acid (8CI,9CI)', '94249-01-1', 'Acetyl phosphate(lithium potassium)', 'Lithium potassium acetyl phosphate', 'Acetyl phosphate lithium potassium salt', 'lithium;potassium;acetyl phosphate', 'SCHEMBL7214154', 'DTXSID50915877', 'AKOS015916329', 'HY-128730', 'Acetyloxyphosphonic acid lithiumpotassium salt', 'CS-0102480', 'FT-0695070', 'Lithium potassium acetyl phosphate (1/1/1)', 'Lithium potassium acetyl phosphate, high-energy phosphate donor', 'Lithium potassium acetyl phosphate, purum p.a., substrate (for phosphotransacetylase), >=97.0% (NT)', 'acetylphosphate', 'Acetyl phosphate(lithium potassium)', '94249-01-1']	139.98746	-0.3578	missing	mcebio	pluskal_mce_1D3_J8_id
SLRCCWJSBJZJBV-TUVASFSCSA-N	SLRCCWJSBJZJBV	C1CCN2CC3CC(CN4CCCCC34)C2C1	C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1	(+)-Sparteine	"['(+)-Sparteine', 'Pachycarpine', '492-08-0', '(-)-Sparteine', 'MFCD00869353', ""(7R-(7alpha,7aalpha,14alpha,14abeta))-Dodecahydro-7,14-methano-2H,6H-dipyrido (1,2-a:1',2'-e)(1,5)diazocine"", '90-39-1', 'd-Sparteine', 'Sparteine, d-isomer', ""(7R,7aR,14R,14aS)-Dodecahydro-2H,6H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine"", 'BRN 3540601', '6-alpha,7-beta,9-beta,11-beta-Sparteine', 'MFCD00069653', 'sparteine-(+)', 'NSC376144', '5-23-05-00497 (Beilstein Handbook Reference)', 'DivK1c_000631', 'SCHEMBL847129', '(+)-Sparteine (Pachycarpine)', 'Depasan (Sulfate pentahydrate)', 'CHEMBL412873', 'HMS501P13', 'KBio1_000631', 'Tocosamine (Sulfate pentahydrate)', 'NINDS_000631', 'SLRCCWJSBJZJBV-TUVASFSCSA-N', 'DTXSID401317646', 'BDBM50480276', 'AKOS022176272', 'CS-W008350', 'DS-3062', 'HY-W008350', '(+)-Sparteine, >=98.0% (GC)', '(10S,1R,2R,9R)-7,15-diazatetracyclo[7.7.1.0<2,7>.0<10,15>]heptadecane', 'IDI1_000631', 'NCGC00142614-02', 'NCGC00142614-03', ""7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, decahydro-, (7R,7aR,14R,14aS)-"", 'NS00066972', 'S0461', 'A871833', 'Q66604441', '(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane', '(1R,2R,9R,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane', '(7r,7ar,14r,14as)-dodecahydro-2h,6h-7,14-methanodipyrido[1,2-a:1,2-e][1,5]diazocine', ""(7R,7aR,14R,14aS)-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""[7S-(7.alpha.,7a.alpha.,14.alpha.,14a.beta.)]-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", 'Sparteine', 'lupinidine', '(-)-Sparteine sulfate salt', '( )-Sparteine', '(+)-Sparteine', '(+)-Sparteine', '492-08-0']"	234.209599	2.3451000000000004	missing	mcebio	pluskal_mce_1D3_J8_id
DVLFYONBTKHTER-UHFFFAOYSA-N	DVLFYONBTKHTER	O=S(=O)(O)CCCN1CCOCC1	O=S(=O)(O)CCCN1CCOCC1	MOPS	['MOPS', '1132-61-2', '4-Morpholinepropanesulfonic acid', '3-(N-Morpholino)propanesulfonic acid', '3-Morpholinopropanesulfonic acid', '3-Morpholinopropane-1-sulfonic acid', '3[N-MORPHOLINO]PROPANE SULFONIC ACID', 'Morpholinopropane sulfonic acid', '3-morpholin-4-ylpropane-1-sulfonic acid', '3-(morpholin-4-yl)propane-1-sulfonic acid', '4-Morpholinepropane sulfonic acid', 'MFCD00006183', 'DTXSID4044371', 'CHEBI:44115', '273BP63NV3', 'Morpholinopropanesulfonic acid; WAS 15', '3-(N-Morpholino)propane Sulfonic Acid (MOPS)', '4-Morpholinopropanesulphonic acid', '3-N-Morpholinopropanesulfonic acid', 'EINECS 214-478-5', '3-(4-Morpholino)propanesulfonic acid', 'BRN 1106776', 'UNII-273BP63NV3', 'MOPS solution', '2axi', 'MOPS, Free Acid', 'MOPS, biochemical grade', 'bmse000788', 'bmse000893', 'MOPS [MI]', 'SCHEMBL15732', 'MOPS, p.a., 99%', 'SCHEMBL6449440', '4-Morpholinopropanesulfonic acid', 'CHEMBL1234443', 'DTXCID2024371', 'MOPS, Vetec(TM) reagent grade', 'HMS3604E12', 'MOPS, >=99.5% (titration)', 'BCP05573', 'HY-D0859', 'Tox21_302146', 'BBL010801', 'MFCD11100867', 'STK606781', 'AKOS005542400', 'inverted exclamation markY99.0% (T)', 'MOPS, >=99.0%', 'DB03434', 'PB39633', '3-[n-morpholino] propane sulfonic acid', 'MOPS, BioUltra, >=99.5% (T)', 'NCGC00255922-01', 'AS-13603', 'BP-20546', 'MOPS, BioXtra, >=99.5% (titration)', 'SY010930', 'CAS-1132-61-2', '3-(4-Morpholinyl)-1-propanesulfonic acid #', 'CS-0015169', 'M0707', 'MOPS, 3-(N-Morpholino)propanesulfonic acid', 'NS00003745', '3-(N-Morpholino)propane Sulfonic Acid; MOPS', 'EN300-53406', 'M-8500', 'M02085', 'P19612', 'Q4030654', '3-(morpholin-4-yl)propane-1-sulfonic acid  (MOPS)', '4-CHLORO-3-[(METHYLAMINO)SULFONYL]BENZOICACID', 'MOPS, BioUltra, for molecular biology, >=99.5% (T)', 'Z123738220', 'MOPS, anhydrous, free-flowing, Redi-Dri(TM), >=99.5%', 'MOPS, BioPerformance Certified, cell culture tested, >=99.5% (titration)', '3-morpholinopropanesulfonic acid; 3-(n-morpholino)propanesulfonic acid; 4-morpholinepropanesulfonic acid; mops', 'InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11', '3-(4-Morpholino)propanesulfonicacid', 'ACT07392', 'MOPS ULTRA PURE GRADE 100G', '3-(n-morpholino)propanesulphonic acid', '3-(n-morpholino)propane sulfonic acid', 'MOPS-buffered saline (5X), pH 7.5', '3-(Morpholin-4-yl)propanesulphonic acid', 'FT-0613840', 'gamma-N-Morpholino-propanesulphonic-acid-MOPS', 'gamma-(N-Morpholino)propanesulfonic acid (MOPS)', 'gamma-(N-Morpholino)propanesulphonic acid (MOPS)', 'MOPS', 'MOPS', '1132-61-2']	209.072179	-0.4034999999999995	missing	mcebio	pluskal_mce_1D3_J8_id
JKMHFZQWWAIEOD-UHFFFAOYSA-N	JKMHFZQWWAIEOD	O=S(=O)(O)CCN1CCN(CCO)CC1	O=S(=O)(O)CCN1CCN(CCO)CC1	2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate	"['2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate', 'BRN 0883043', 'C8H18N2O4S', '2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate', 'bmse000202', 'bmse000792', 'bmse000877', 'bmse000890', 'SCHEMBL2417', 'CHEBI:46755', 'HB5186', 'AKOS025243245', '4-(2-hydroxyethyl)piperazine-1-ethane-sulfonic acid', 'HEPES', '7365-45-9', '2-(4-(2-Hydroxyethyl)piperazin-1-yl)ethanesulfonic acid', '4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid', '2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid', '1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-', '4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID', '4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid', '4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid', 'HEPES (D18)', 'CHEBI:42334', 'hydroxyethylpiperazine ethane sulfonic acid', '203805-87-2', ""N-2-Hydroxyethylpiperazine-N'-ethanesulfonate"", 'MFCD00006158', ""N-2-Hydroxyethylpiperazine-N'-ethanesulfonic acid"", 'N-2-Hydroxyethylpiperazine-N-ethane sulfonic acid', 'NSC 166663', 'RWW266YE9I', ""N-2-Hydroxyethylpiperazine N',2'-ethanesulfonic acid"", '4-(2-Hydroxyethyl)piperazin-1-ylethanesulphonic acid', 'NSC-166663', ""N-(2-Hydroxyethyl)piperazine-N'-(2-ethanesulfonic acid)"", 'TVZ 7;WAS 13;NSC 166663', '2-[4-(2-Hydroxyethyl)-1-piperazinyl]ethanesulfonic acid', '2-(4-(2-Hydroxyethyl)piperazin-1-yl)ethane-1-sulfonic acid', '2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonic acid', 'UNII-RWW266YE9I', 'HeBES', 'Prestwick_256', 'EINECS 230-907-9', 'HEPES, dry powder', 'HEPES buffered saline', '1d1p', '1dg9', 'HEPES, biochemical grade', '15(R)-hydroperoxy-EPE', 'HEPES [MI]', 'hepes, 99.5%', 'Epitope ID:190604', 'EC 230-907-9', '5-23-02-00379 (Beilstein Handbook Reference)', ""N-2-Hydroxyethylpiperazine-N'-2-ethanesulfonic acid"", '2-(4-(2-Hydroxyethyl)piperazin-1-yl)ethanesulfonicacid', 'CHEMBL1232545', 'DTXSID5040382', '2-[4-(2-hydroxyethyl)-1-piperazinyl] ethanesulfonic acid', 'HEPES, NIST SRM 2181', 'AMY23345', 'BCP06984', 'HEPES, >=99.5% (titration)', 'HY-D0857', 'HEPES, >=99.0%', 'NSC166663', 's6831', 'STK033062', 'AKOS001696205', 'HEPES, >=99.0% (T)', 'HEPES-buffered saline, pH 6.5 (5X)', 'BP-31246', 'BS-17486', 'DS-015636', 'HEPES, Vetec(TM) reagent grade, 99.5%', '6,11-Dibromo-1,4-dioxaspiro[4.7]undecane', 'CS-0015167', 'H0396', 'NS00004939', 'EN300-100251', 'F20297', '4-(2-hydroxyethyl)-1-piperazine ethanesulfonate', '4-(2-Hydroxyethyl)-1-piperazineethane sulfonate', '4-(2-hydroxyethyl)-1-piperazine ethanesulphonate', '4-(2-Hydroxyethyl)-1-piperazineethane sulphonate', 'A837886', 'N-2-Hydroxyethylpiperazine-N-2-ethanesulfonic acid', 'Q418359', '(4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid', '4-(2-hydroxyerhyl)piperazine-1-erhanesulfonic acid', '4-(2-hydroxylethyl)piperazine-1-ethanesulfonic acid', 'J-521424', 'N-2 hydroxyethylpiperazine-N-2-ethane-sulfonic acid', ""N-2-Hydroxyethylpiperazino-N'-2-ethanesulfonic acid"", '4-(2-hydroxyethyl)-1-piperazine ethanesulphonic acid', '4-(2-Hydroxyethyl)-1-piperazineethane sulphonic acid', 'HEPES-buffered saline, pH 7.0 (2X for transfection)', ""n-(2-hydroxyethyl)-piperazine-n'-ethanesulfonic acid"", '4-(2-Hydroxyethyl)piperazine-1-(2-ethanesulfonic acid)', 'F0001-1858', 'HEPES, BioUltra, for molecular biology, >=99.5% (T)', 'Hepes,4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid', 'HYDROXYETHYLPIPERAZINE ETHANE SULFONIC ACID [II]', 'HYDROXYETHYLPIPERAZINE ETHANE SULFONIC ACID [INCI]', 'Z1335657480', '2-[4-(2-hydroxyethyl)-1-piperazinyl]ethane sulfonic acid', '2-[4-(2-Hydroxyethyl)-1-piperazinyl]ethanesulfonic acid #', '4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid (GMP)', 'hepes (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid)', 'HEPES, anhydrous, free-flowing, Redi-Dri(TM), >=99.5%', '2-(4-(2-hydroxyethyl)piperazinyl)ethanesulfonic acid  (HEPES)', ""N-2-HYDROXYETHYLPIPERAZINE N'-2'-ETHANESULPHONIC ACID"", 'HEPES, BioPerformance Certified, >=99.5% (titration), cell culture tested', 'HEPES, BioXtra, pH 5.0-6.5 (1 M in H2O), >=99.5% (titration)', 'HEPES, Pharmaceutical Secondary Standard; Certified Reference Material', 'HEPES, BioXtra, suitable for mouse embryo cell culture, >=99.5% (titration)', ""4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid, HEPES, N-(2-Hydroxyethyl)piperazine-N'-(2-ethanesulfonic acid)"", 'Monosodium Salt, HEPES', 'HEPES Monosodium Salt', 'Salt, HEPES Monosodium', 'Hepes Buffer', ""N 2 Hydroxyethylpiperazine N' 2' ethanesulfonic Acid"", ""N-2-Hydroxyethylpiperazine-N'-2'-ethanesulfonic Acid"", 'HEPES-buffered saline, pH 7.0 (5X)', 'FT-0629149', 'FT-0767998', '2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate', 'HEPES', '7365-45-9']"	238.098728	-1.5158999999999976	missing	mcebio	pluskal_mce_1D3_J8_id
YHHSONZFOIEMCP-UHFFFAOYSA-O	YHHSONZFOIEMCP	C[N+](C)(C)CCOP(=O)(O)O	C[N+](C)(C)CCOP(=O)(O)O	phosphocholine	['phosphocholine', 'PHOSPHORYLCHOLINE', 'choline phosphate', 'O-Phosphocholine', '3616-04-4', 'phosphoryl-choline', 'CHOP', 'trimethyl(2-phosphonooxyethyl)azanium', 'CHEBI:18132', 'N-Trimethyl-2-aminoethylphosphonate', 'N,N,N-trimethyl-2-(phosphonooxy)ethanaminium', 'N,N,N-Trimethyl-2-(phosphonooxy)ethan-1-aminium', 'Trimethyl(2-(phosphonooxy)ethyl)ammonium', 'Chloride, Choline Phosphate', 'Phosphocholine cation', 'Epitope ID:115009', 'SCHEMBL8012', 'Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-', 'CHEMBL1235161', 'DTXSID30861727', 'DB03945', 'DB-264639', 'NS00068575', 'Choline, dihydrogen phosphate (ester) (8CI)', 'C00588', 'Q576895', 'Choline Chloride Dihydrogen Phosphate', 'choline chloride phosphate', 'C5H15NO4P.Cl', 'C5-H15-N-O4-P.Cl', 'choline phosphoric acid ester (chloride)', 'N,N,N-Trimethyl-2-(phosphonooxy)ethanaminium chloride (1:1)', 'D0Q4JF', 'FT-0778234', '[Phosphoric acid hydrogen 2-(trimethylaminio)ethyl]anion', '645-84-1', '2-(trimethylammonio)ethyl hydrogen phosphate', '2-(trimethylazaniumyl)ethyl hydrogen phosphate', 'BRP7TI555O', 'N,N,N-Trimethyl-2-(phosphonooxy)ethanaminium hydroxide inner salt', 'Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, hydroxide, inner salt', 'UNII-BRP7TI555O', 'SCHEMBL8011', 'CHEMBL3350840', 'HY-B2233B', 'DTXSID80983064', 'PHOSPHORYLCHOLINE [WHO-DD]', 'CS-0059310', 'Q27274846', 'Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, inner salt', 'phosphocholine', 'Phosphorylcholine', '3616-04-4']	184.073321	-0.1981	missing	mcebio	pluskal_mce_1D3_J8_id
ICFJFFQQTFMIBG-UHFFFAOYSA-N	ICFJFFQQTFMIBG	NC(N)=NC(N)=NCCc1ccccc1	NC(N)=NC(N)=NCCc1ccccc1	PHENFORMIN	"['PHENFORMIN', '114-86-3', 'N-Phenethylbiguanide', 'Fenformin', 'Phenformine', 'Phenethyldiguanide', 'Fenformina', 'Pedg', 'Phenylethylbiguanide', 'Cronoformin', 'Fenfoduron', 'Fenormin', 'Glukopostin', 'Phenformix', 'Debeone', 'Diabis', 'Dibiraf', 'Dibotin', 'Glyphen', 'Retardo', 'Db-retard', 'Imidodicarbonimidic diamide, N-(2-phenylethyl)-', 'beta-PEBG', 'DB Comb', '1-Phenethylbiguanide', 'beta-Phenethylbiguanide', 'Phenforminum', 'Normoglucina', 'Fenformina [INN-Spanish]', 'Phenformine [INN-French]', 'Phenforminum [INN-Latin]', 'N-(2-Phenylethyl)imidodicarbonimidic diamide', 'Biguanide, 1-phenethyl-', 'beta-Phenethybiguanide', 'W 32', 'NCI-C01741', 'CHEBI:8064', 'Phenoformine hydrochloride', 'Feguanide', 'Lentobetic', 'Azucaps', 'Debinyl', 'Insoral', 'Dibein', '1-(diaminomethylidene)-2-(2-phenylethyl)guanidine', '1-carbamimidamido-N-(2-phenylethyl)methanimidamide', 'D Bretard', 'N-Phenethylbiguanide hydrochloride', 'CHEMBL170988', 'DD5K7529CE', '2-(N-phenethylcarbamimidoyl)guanidine', 'MFCD00242966', '114-86-3 (FREE BASE)', 'Phenformine HCl', 'Phenformin [INN:BAN]', 'Phenformin (BAN)', 'CCRIS 500', ""N'-beta-Phenethylformamidinylliminourea"", 'HSDB 3154', ""N'-beta-Fenetilformamidiniliminourea"", 'NCGC00016543-01', 'CAS-834-28-6', ""N'-beta-Fenetilformamidiniliminourea [Italian]"", 'EINECS 204-057-4', 'BRN 1977317', 'UNII-DD5K7529CE', 'Dipar (Salt/Mix)', '.beta.-PEBG', 'Meltrol (Salt/Mix)', 'PHENFORMIN [MI]', 'PHENFORMIN [INN]', '.beta.-Phenethylbiguanide', 'Prestwick0_000179', 'Prestwick1_000179', 'Prestwick2_000179', 'Prestwick3_000179', 'PHENFORMIN [HSDB]', 'PHENFORMIN [VANDF]', 'SCHEMBL8424', 'PHENFORMIN [WHO-DD]', 'BSPBio_000077', 'KBioGR_002392', 'KBioSS_002397', '4-12-00-02472 (Beilstein Handbook Reference)', 'MLS006011899', 'SPBio_001998', 'BPBio1_000085', 'DTXSID1023449', 'SCHEMBL10325620', 'SCHEMBL17300524', 'KBio2_002392', 'KBio2_004960', 'KBio2_007528', 'KBio3_002871', 'cMAP_000038', 'HMS3604G03', 'AC3005', 'BDBM50237608', 'BDBM50240908', 'NSC756501', '1-carbamimidoyl-3-phenethyl-guanidine', 'AKOS005567415', ""N'-.beta.-Fenetilformamidiniliminourea"", 'DB00914', 'NSC-756501', 'NCGC00016543-02', 'NCGC00016543-03', 'NCGC00016543-04', 'NCGC00016543-05', 'NCGC00016543-08', 'CS-11859', 'HY-16397', ""N'-.beta.-Phenethylformamidinylliminourea"", 'SMR004703510', 'SY031759', 'N-(2-Phenylethyl)dicarbonimidic diamide #', 'SBI-0206879.P001', 'CS-0006321', 'NS00001680', 'C07673', 'D08351', 'EN300-7418232', 'Q753100', ""N''''-{amino[(2-phenylethyl)imino]methyl}guanidine"", 'BRD-K11399644-003-03-0', 'N-(2-phenylethyl)imidodicarbonimidic diamide(Phenformin)', ""N''''-[(E)-amino(imino)methyl]-N-(2-phenylethyl)guanidine"", 'N-amino(imino)methyl-N-phenethyliminomethanediamine(Phenformin)', '8CV', 'BBL010845', 'STK635703', '834-28-6', 'Phenformin (hydrochloride)', 'PHENFORMIN HYDROCHLORIDE', 'Phenformin HCl', 'Phenethylbiguanide hydrochloride', 'Meltrol', 'Dipar', 'Phenformin.HCl', 'Meltrol-50', '1-Phenethylbiguanide hydrochloride', 'USAF VI-6', 'Imidodicarbonimidic diamide, N-(2-phenylethyl)-, monohydrochloride', 'Debei', 'Phenethylbiguanide', 'Biguanide, 1-phenethyl-, hydrochloride', '1-(2-Phenylethyl)biguanide hydrochloride', 'NSC-23100', 'MLS000028506', 'N-(2-phenylethyl)imidodicarbonimidic diamide hydrochloride', 'DTXSID0021121', '1-Carbamimidamido-N-(2-phenylethyl)methanimidamide hydrochloride', '91XC93EU03', '1-phenethyl-biguanidmonohydrochloride', '834-28-6 (HCl)', 'NCGC00091940-01', 'SMR000058276', '1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride', 'DTXCID301121', 'DBI-TD', 'Phenformin, hydrochloride', 'Phenformin HCl No. 9113', 'Phenethylbiguanide hydrochloride (VAN)', 'CCRIS 4857', 'Phenformini Hydrochloride', 'EINECS 212-637-3', 'NSC 23100', '1-carbamimidoyl-3-(2-phenylethyl)guanidine;hydrochloride', '1beta-Phenylethylbiguanide hydrochloride', '1-Fenetilbiguanide cloridrato [Italian]', ""N'-beta-Phenethylbiguanide hydrochloride"", '1-Fenetilbiguanide cloridrato', 'N-Phenethylbiguanide hydrochloride (VAN)', ""N'-beta-Phenylethylbiguanide-hydrochloride"", 'N-beta-Phenylethyl biguanide hydrochloride', 'Biguanide, 1-phenethyl-, monohydrochloride', 'UNII-91XC93EU03', 'AI3-51271', 'Phenformin hydrochloride [USP]', 'SR-05000001790', '1-Phenylaethylbiguanid hydrochlorid [German]', 'N(sup 1)-beta-Phenethylbiguanide hydrochloride', '1-Phenylaethylbiguanid hydrochlorid', 'Prestwick_615', 'DBI monohydrochloride', 'Debei (TN)', 'Opera_ID_374', 'MLS001148130', 'MLS002154228', 'SCHEMBL210008', 'WLN: MUYZMYUM&M2R &GH', 'CHEMBL1528839', '1-(diaminomethylene)-2-(2-phenylethyl)guanidine hydrochloride', 'HMS1568D19', 'Pharmakon1600-01505983', 'ALBB-026048', 'BCP21997', 'NSC23100', 'Tox21_110484', 'Tox21_111185', 'Tox21_202197', 'Tox21_303004', 'HY-16397A', 'MFCD00035039', 'NSC751918', 'NSC759903', 'PHENFORMIN HYDROCHLORIDE [MI]', 's2542', 'AKOS015895377', 'Tox21_111185_1', 'AC-5631', 'CCG-213589', 'CCG-230656', 'CS-1850', 'NSC-751918', 'NSC-759903', '.alpha.-Phenethylbiguanide hydrochloride', '1-ss--Phenylethylbiguanide hydrochloride', 'PHENFORMIN HYDROCHLORIDE [MART.]', 'NCGC00016543-07', 'NCGC00164394-01', 'NCGC00180985-01', 'NCGC00256332-01', 'NCGC00259746-01', 'PHENFORMIN HYDROCHLORIDE [WHO-DD]', '1.beta.-Phenylethylbiguanide hydrochloride', 'AS-10997', ""N'-.beta.-Phenethylbiguanide hydrochloride"", 'FT-0603518', ""N'-.beta.-Phenylethylbiguanide-hydrochloride"", 'Phenformin hydrochloride, analytical standard', 'SW196782-3', 'D08352', 'D95109', '2-(N-phenethylcarbamimidoyl)guanidine hydrochloride', 'SR-05000001790-2', 'W-104144', 'Q27271434', 'N-(2-Phenylethyl)imidodicarbonimidic diamide monohydrochloride', '1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydron;chloride', ""N-(diaminomethylidene)-N''-(2-phenylethyl)guanidine hydrochloride"", 'Imidodicarbonimidic diamide, N-(2-phenylethyl)-, hydrochloride (1:1)', 'Phenformin Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '3493-37-6', 'PHENFORMIN', 'Phenformin (hydrochloride)', '834-28-6']"	205.132745	-0.2375099999999992	missing	mcebio	pluskal_mce_1D3_J8_id
RVOLLAQWKVFTGE-UHFFFAOYSA-N	RVOLLAQWKVFTGE	CN(C)C(=O)Oc1c[n+](C)ccc1	CN(C)C(=O)Oc1c[n+](C)ccc1	pyridostigmine	['pyridostigmine', '155-97-5', 'Pyridostigminum', 'Mestinon', 'Regonol', 'Pyridostigmine cation', 'Pyridostigmine ion', '(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate', 'UNII-19QM69HH21', 'BRN 1428269', '3-(((Dimethylamino)carbonyl)oxy)-1-methylpyridinium', '19QM69HH21', 'Pyridinium, 3-(((dimethylamino)carbonyl)oxy)-1-methyl-', 'CHEBI:8665', 'Pyridinium, 3-hydroxy-1-methyl-, dimethylcarbamate (ester)', 'DTXSID20165786', '5-21-02-00078 (Beilstein Handbook Reference)', '3-((Dimethylcarbamoyl)oxy)-1-methylpyridin-1-ium', '3-((DIMETHYLCARBAMOYL)OXY)-1-METHYLPYRIDINIUM', 'Pyridostigmine Bromine', 'CHEMBL812', '3-[(dimethylcarbamoyl)oxy]-1-methylpyridin-1-ium', 'Piridostigmina', 'Spectrum_001603', '1-methyl-3-pyridiniumyl dimethylcarbamate', 'Spectrum2_000861', 'Spectrum3_001909', 'Spectrum5_001046', 'Lopac-P-9797', 'SCHEMBL1317', 'CHEMBL1115', 'Lopac0_001035', 'BSPBio_003478', 'KBioSS_002083', 'AQ-776/42801589', 'BIDD:GT0384', 'DivK1c_000207', 'PYRIDOSTIGMINE [VANDF]', 'SPBio_000901', 'GTPL8994', 'PYRIDOSTIGMINE [WHO-DD]', 'DTXCID3088277', 'KBio1_000207', 'KBio2_002083', 'KBio2_004651', 'KBio2_007219', 'KBio3_002982', 'NINDS_000207', 'BDBM50313079', 'AKOS025310658', 'CCG-205113', 'DB00545', 'IDI1_000207', 'NCGC00015862-01', 'NCGC00015862-02', 'NCGC00015862-03', 'NCGC00015862-04', 'NCGC00015862-05', 'NCGC00015862-06', 'NCGC00015862-16', 'NCGC00023921-03', 'NCI60_028530', 'SBI-0051006.P002', 'FT-0696330', 'NS00007951', 'C07410', 'AB00053819-13', 'AB00053819_14', 'AB00053819_15', 'Q419472', '3-Dimethylcarbamoyloxy-1-methyl-pyridinium; bromide', '101-26-8', 'Pyridostigmine (bromide)', 'PYRIDOSTIGMINE BROMIDE', 'Kalimin', 'Kalymin', '3-(Dimethylcarbamoyloxy)-1-methylpyridinium Bromide', '3-((Dimethylcarbamoyl)oxy)-1-methylpyridin-1-ium bromide', 'Regonal', 'Mestinon bromide', 'Pyridostigmini bromidum', '(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;bromide', 'NSC-679759', 'NSC-758435', 'Pyridinium, 3-(((dimethylamino)carbonyl)oxy)-1-methyl-, bromide', 'MLS000028385', '3-[(dimethylcarbamoyl)oxy]-1-methylpyridin-1-ium bromide', 'KVI301NA53', 'DTXSID9023540', 'Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl-, bromide', 'Ro 1-5130', '3-Hydroxy-1-methylpyridinium bromide dimethylcarbamate', 'NCGC00094324-02', '3-(((Dimethylamino)carbonyl)oxy)-1-methylpyridinium bromide', 'SMR000058605', 'RO-1-5130', '3-(Dimethylcarbamyloxy)-1-methylpyridinium bromide', '1-Methyl-3-hydroxypyridinium bromide dimethylcarbamate', 'DTXCID503540', 'Dimethylcarbamic acid ester of 3-hydroxy-1-methylpyridinium bromide', 'Carbamic acid, dimethyl-, ester with 3-hydroxy-1-methylpyridinium bromide', '3-Dimethylcarbamoyloxy-1-methylpyridinium bromide;3-Dimethylcarbamoyloxy-1-methylpyridinium bromide', 'CAS-101-26-8', 'Piridostigmina bromuro [DCIT]', 'CCRIS 6798', 'Piridostigmina bromuro', 'HSDB 3924', 'SR-01000003072', 'Bromure de pyridostigmine', 'Bromuro de piridostigmina', 'EINECS 202-929-9', 'Pyridostigmini bromidum [INN-Latin]', 'Bromure de pyridostigmine [INN-French]', '3-{[(dimethylamino)carbonyl]oxy}-1-methylpyridinium bromide', 'UNII-KVI301NA53', 'Bromuro de piridostigmina [INN-Spanish]', 'Mestinon-SR', 'Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl-, bromide (1:1)', 'PYRIDINIUM, 3-(((DIMETHYLAMINO)CARBONYL)OXY)-1-METHYL-, BROMIDE (1:1)', 'Mestinon (TN)', 'PyridostigmineBromine', 'MFCD00079283', 'Pyridinium, 3-hydroxyl-1-methyl-, bromide, dimethylcarbamate', 'Opera_ID_420', '3-Hydroxy-1-methylpyridinium bromide dimethylcarbamate (ester)', 'Pyridostigmine bromide [USP:INN:BAN:JAN]', 'SCHEMBL41147', 'MLS001074080', 'SPECTRUM1503240', 'CHEBI:8666', '3-(Dimethylaminocarbonyloxy)-1-methylpyridinium bromide', 'HMS500K09', 'HY-B0207A', 'Pyridostigmine Bromide (Mestinon)', 'HMS1922M05', 'HMS2092P14', 'HMS2234D06', 'HMS3259M16', 'HMS3263O11', 'HMS3369P02', 'HMS3651G13', 'HMS3884M21', 'Pharmakon1600-01503240', 'PYRIDOSTIGMINE BROMIDE [MI]', 'BCP02148', 'PYRIDOSTIGMINE BROMIDE [INN]', 'PYRIDOSTIGMINE BROMIDE [JAN]', 'Tox21_111266', 'Tox21_501035', 'CCG-40306', 'NSC679759', 'NSC758435', 'Pyridinium, 3-hydroxy-1-methyl-, bromide, dimethylcarbamate (ester)', 'PYRIDOSTIGMINE BROMIDE [HSDB]', 's1608', 'AKOS015895321', 'PYRIDOSTIGMINE BROMIDE [MART.]', 'Tox21_111266_1', 'AC-8143', 'LP01035', 'NC00581', 'NSC 758435', 'PYRIDOSTIGMINE BROMIDE [USP-RS]', 'PYRIDOSTIGMINE BROMIDE [WHO-DD]', 'PYRIDOSTIGMINE BROMIDE [WHO-IP]', 'NCGC00015862-07', 'NCGC00094324-01', 'NCGC00094324-03', 'NCGC00094324-04', 'NCGC00261720-01', 'Pyridostigmine bromide (JP17/USP/INN)', 'AS-13164', 'PYRIDOSTIGMINE BROMIDE [EP IMPURITY]', 'PYRIDOSTIGMINE BROMIDE [ORANGE BOOK]', 'EU-0101035', 'FT-0603307', 'P1339', 'PYRIDOSTIGMINE BROMIDE [EP MONOGRAPH]', 'SW199029-2', 'PYRIDOSTIGMINE BROMIDE [USP MONOGRAPH]', 'PYRIDOSTIGMINI BROMIDUM [WHO-IP LATIN]', 'D00487', 'EN300-120686', 'P 9797', 'T71526', 'Q-201644', 'SR-01000003072-2', 'SR-01000003072-4', 'Q26840825', '3-((Dimethylcarbamoyl)oxy)-1-methylpyridin-1-iumbromide', 'Z1269171738', 'Pyridostigmine bromide, European Pharmacopoeia (EP) Reference Standard', 'Pyridostigmine bromide, United States Pharmacopeia (USP) Reference Standard', 'pyridostigmine', 'Pyridostigmine (bromide)', '101-26-8']	181.097154	0.1090899999999996	positive	mcebio	pluskal_mce_1D3_J9_id
AHLPHDHHMVZTML-BYPYZUCNSA-N	AHLPHDHHMVZTML	NCCCC(N)C(=O)O	NCCC[C@H](N)C(=O)O	L-ornithine	['L-ornithine', 'ornithine', '70-26-8', '(S)-2,5-Diaminopentanoic acid', '(S)-Ornithine', '(S)-2,5-diaminovaleric acid', '(2S)-2,5-diaminopentanoic acid', 'Ornithine [INN]', 'L-Norvaline, 5-amino-', '(S)-alpha,delta-Diaminovaleric acid', 'Ornithinum [Latin]', 'Ornitina [Spanish]', 'Ornithine (VAN)', '(+)-S-Ornithine', '(S)-2,5-Diaminopentanoate', 'Ornithine, (L)-Isomer', 'Pentanoic acid, 2,5-diamino-, (S)-', 'ORNITHINE, L-', 'L-Ornithine, HCl', 'BRN 1722298', 'L-(-)-Ornithine', 'CHEBI:15729', 'NSC-758894', 'E524N2IXA3', '25104-12-5', 'Ornithine (INN)', 'L( )-Ornithine', '5-amino-L-Norvaline', 'Ornithinum', 'Ornitina', 'L-Ornithine, monohydrochloride', 'ORN', 'L(-)-Ornithine', 'EINECS 200-731-7', 'UNII-E524N2IXA3', 'levo-ornithine', '1hqg', '1lah', '3jdw', '()-Ornithine', 'L-Ornithine (9CI)', '5-diaminopentanoic acid', 'ORNITHINE [MI]', 'ORNITHINE [INCI]', '(S)-a,d-Diaminovalerate', 'Ornithine, L- (8CI)', 'bmse000162', 'ORNITHINE [MART.]', 'ORNITHINE [WHO-DD]', 'SCHEMBL8579', 'GTPL725', '(S)-a,d-Diaminovaleric acid', '4-04-00-02644 (Beilstein Handbook Reference)', 'Pentanoic acid, 2,5-diamino', 'CHEMBL446143', 'alpha, delta-diaminovaleric acid', 'DTXSID00883219', 'AHLPHDHHMVZTML-BYPYZUCNSA-N', 'L-Ornithine2,5-Diaminovalericacid', 'Pharmakon1600-01504524', 'HY-B1352', '(R,S)-2,5-Diamino-pentanoic acid', 'BDBM50487430', 'L-Ornithine;2,5-Diaminovaleric acid', 'MFCD00242584', 'NSC758894', 's4857', 'AKOS006239312', 'CS-4817', 'DB00129', 'NSC 758894', 'SMP2_000009', 'NCGC00263569-01', 'AC-13803', 'AS-80993', '(S)-2', 'NS00068568', 'S4653', 'EN300-96942', 'C00077', 'D08302', 'LYSINE ACETATE IMPURITY E [EP IMPURITY]', 'A866639', 'Q410198', 'W-104562', '8AB10027-4D34-488A-9F55-E86692CA2853', 'L-ornithine', 'L-Ornithine', '70-26-8']	132.089878	-0.8627999999999991	missing	mcebio	pluskal_mce_1D3_J9_id
WYJCYXOCHXWTHG-UHFFFAOYSA-N	WYJCYXOCHXWTHG	Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1	Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1	Palosuran	"['Palosuran', '540769-28-6', 'ACT-058362', '1-(2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea', 'Palosuran [INN]', 'ULD9ZKE457', 'ACT058362 (Palosuran)', 'CHEMBL567303', '1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea', 'UNII-ULD9ZKE457', 'ACT 058362', 'ACT 058362; Palosuran', 'GTPL3516', 'SCHEMBL1363480', 'DTXSID00202406', 'WYJCYXOCHXWTHG-UHFFFAOYSA-N', 'BCP15786', 'BDBM50302272', 'MFCD07772352', '1-(2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl-3-(2-methylquinolin-4-yl)urea', 'AKOS026750332', 'CS-1722', 'NCGC00408890-01', 'AC-35242', 'HY-10655', 'MS-27325', 'A917972', 'Q27088242', '1-[2-(4-Benzyl-4-hydroxy-piperidin-1-yl)-ethyl]-3-(2-methyl-quinolin-4-yl)-urea', '1-[2-[4-hydroxy-4-(phenylmethyl)piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea', ""Urea, N-(2-(4-hydroxy-4-(phenylmethyl)-1-piperidinyl)ethyl)-N'-(2-methyl-4-quinolinyl)-"", '1-[2-(4-Hydroxy-4-benzylpiperidino)ethyl]-3-(2-methylquinoline-4-yl)urea', ""N-[2-[4-hydroxy-4-(phenylmethyl)-1-piperidinyl]ethyl]-N'-(2-methyl-4-quinolinyl)-Urea"", '2469274-58-4', 'Palosuran (hydrochloride)', 'Palosuran hydrochloride', '1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea;hydrochloride', 'ACT-058362 hydrochloride', 'HY-10655A', 'AKOS037515623', 'MS-28292', 'CS-0111006', 'Palosuran hydrochloride 540769-28-6(free base pound(c)', 'ACT-058362 (hydrochloride)', 'Palosuran', 'Palosuran (hydrochloride)', '2469274-58-4']"	418.236876	2.8158700000000003	positive	mcebio	pluskal_mce_1D3_J9_id
HJCMDXDYPOUFDY-WHFBIAKZSA-N	HJCMDXDYPOUFDY	CC(N)C(=O)NC(CCC(N)=O)C(=O)O	C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	l-Alanyl-l-glutamine	['l-Alanyl-l-glutamine', '39537-23-0', 'Ala-gln', 'alanylglutamine', 'Alanyl-glutamine', 'alanyl glutamine', 'Dipeptamin', 'GlutaMAX', 'Sustamine', 'N(2)-L-Alanyl-L-glutamine', 'L-Ala-L-Gln', 'l-alanine-l-glutamine', 'H-Ala-Gln-OH', 'Alanyl-glutamine dipeptide', 'L-Glutamine, N2-L-alanyl-', 'U5JDO2770Z', 'L-alanyl-l-glutamine amino acid', 'FEMA NO. 4712', 'L-Glutamine, L-alanyl-', 'Dipeptiven', '(S)-5-amino-2-((S)-2-aminopropanamido)-5-oxopentanoic acid', 'l-alanyl-l-glutamin', 'Glutamax I', 'L-Alany-L-glutamine', 'Dipeptide Alanyl-Glutamine', 'UNII-U5JDO2770Z', 'AQ dipeptide', 'MFCD00133046', 'L-Alanyl-L-glutamine 1-hydrate', 'A-Q Dipeptide', '(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid', '(2S)-5-amino-2-{[(2S)-2-azaniumylpropanoyl]amino}-5-oxopentanoate', '-5-oxopentanoic acid', 'N(2)-L-Alanine L-Glutamine dipeptide', 'Alanine Glutamine dipeptide', 'Alanine-Glutamine dipeptide', '210541-56-3', 'SCHEMBL133887', 'ALANYL GLUTAMINE [INCI]', 'CHEMBL3707366', 'CHEBI:73788', 'DTXSID20192658', 'GLUTAMINE, N2-L-ALANYL-', 'Ala-Gln, >=98% (TLC)', 'ALANYL GLUTAMINE [WHO-DD]', 'BDBM627986', 'N(2)-L-Alanyl-L-Glutamine,(S)', 's5801', 'AKOS010366801', 'CS-W014818', 'DB11876', 'HY-W014102', 'L-ALANYL-L-GLUTAMINE [USP-RS]', 'CVD-0019434', 'AS-12601', '(S)-5-amino-2-((S)-2-aminopropanamido)', 'A1261', 'AM20100042', 'NS00006426', 'Q27144111', '(S)-5-amino-2-((S)-2-aminopropanamido)-5-oxopentanoicacid', 'L-Alanyl-L-glutamine, United States Pharmacopeia (USP) Reference Standard', 'Ala-Gln, BioReagent, suitable for cell culture, suitable for insect cell culture', 'Glutamine-S', 'L-Ala L-Gln', 'L-Ala-L-Gln-OH', 'laevo-alanyl-laevo-glutamine', 'DB-030066', 'l-Alanyl-l-glutamine', 'L-Alanyl-L-glutamine', '39537-23-0']	217.106256	-1.8314999999999984	negative	mcebio	pluskal_mce_1D3_J9_id
URWAJWIAIPFPJE-ZOZJWRQMSA-N	URWAJWIAIPFPJE	CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O	CN[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](OC3OC(CN)=CCC3N)[C@H](N)C[C@@H]2N)OC[C@@]1(C)O	(2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol	['(2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol', 'Sisomicin sulfate', 'Prestwick3_000506', 'BSPBio_000431', 'BPBio1_000475', 'CHEMBL2110661', 'CHEBI:94377', 'NCGC00179560-01', 'AC-33238', 'AB00513850', 'Q-201709', 'BRD-A39903068-065-01-9', 'Q27166220', '53179-09-2', 'Sisomicin (sulfate)', 'Antibiotic 6640; Rickamicin', 'CHEMBL2104891', 'HMS2096F13', 'HMS3713F13', 'AKOS025310121', 'CCG-220506', '(2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol', 'Sisomicin (sulfate)', '53179-09-2']	447.269299	-3.851499999999994	missing	mcebio	pluskal_mce_1D3_J9_id
FYGDTMLNYKFZSV-DZOUCCHMSA-N	FYGDTMLNYKFZSV	OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	maltotriose	['maltotriose', '1109-28-0', 'Amylotriose', 'D-MALTOTRIOSE', '113158-51-3', '(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'maltodextrin(n)', 'n+2 maltodextrin', 'Maltooligosaccharide', 'maltodextrin(n-2)', 'D-Maltotriose 1000 microg/mL in Water', 'alpha-1,4-Glucotriose', 'delta-(+)-Maltotriose', 'Glcalpha1-4Glcalpha1-4Glc', 'SCHEMBL35349', 'CHEMBL4637211', 'CHEBI:140999', 'FYGDTMLNYKFZSV-DZOUCCHMSA-N', 'DTXSID801157137', 'AKOS016008517', 'AC-34525', 'AS-56470', '4-O-(4-O-hexopyranosylhexopyranosyl)hexose', 'C01835', 'C01935', 'H10899', 'Q249208', 'alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-D-Glc', 'alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp', 'alpha-D-Glc-(1-->4)-alpha-D-Glc-(1-->4)-D-Glc', 'alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-D-glucoose', 'O-alpha-D-Glucopyranosyl-(1a4)-O-alpha-D-glucopyranosyl-(1a4)-D-glucopyranose', 'O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose', 'O-alpha-DD-Glucopyranosyl-(1-->4)-O-alpha-D-glucopyranosyl-(1-->4)-D-glucose', '(3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4-triol', 'O-|A-D-Glucopyranosyl-(1 inverted exclamation marku4)-O-|A-D-glucopyranosyl-(1 inverted exclamation marku4)-D-glucopyranose', 'O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose', 'D-(+)-Maltotriose', 'MFCD00006629', '4-O-(4-O-alpha-D-Glucopyranosyl-alpha-D-glucopyranosyl)-D-glucopyranose', 'alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose', 'O-alpha-D-Glucopyranosyl-(1-->4)-O-alpha-D-glucopyranosyl-(1-->4)-D-glucopyranose', 'WURCS=2.0/2,3,2/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2/a4-b1_b4-c1', 'maltotriose', 'Maltotriose', '1109-28-0']	504.169035	-7.572999999999988	negative	mcebio	pluskal_mce_1D3_J9_id
ACIJGUBIMXQCMF-SCSAIBSYSA-N	ACIJGUBIMXQCMF	NC(CCC(=O)NCC(=O)O)C(=O)O	N[C@H](CCC(=O)NCC(=O)O)C(=O)O	6729-55-1	['6729-55-1', 'gamma-D-Glutamylglycine', 'gamma-DGG', 'gammaDGG', 'H-D-GLU(GLY-OH)-OH', 'D-gamma-Glu-Gly', 'gamma-D-GLU-GLY', 'D-gamma-glutamylglycine', 'N-D-gamma-glutamylglycine', 'CHEBI:73843', '(2R)-2-amino-5-(carboxymethylamino)-5-oxopentanoic acid', 'C7H12N2O5', 'gamma DGG', 'Tocris-0112', 'DGG;-D-Glutamylglycine', 'Biomol-NT_000228', 'BPBio1_001348', 'SCHEMBL2459448', 'CHEMBL1512275', 'HB0680', 'MFCD00063109', 'AKOS024456396', 'CS-7686', 'NCGC00024475-01', 'NCGC00024475-02', 'NCGC00024475-03', 'MS-23103', 'HY-100785', 'G12163', 'gamma-DGG / gamma-DGG (gamma-D-glutamylglycine)', 'SR-01000597699', 'SR-01000597699-1', 'Q27144164', '(2R)-2-amino-4-[(carboxymethyl)carbamoyl]butanoic acid', '(R)-2-amino-5-(carboxymethylamino)-5-oxopentanoic acid', 'yDGG', 'y-D-Glutamylglycine', 'D-gammaGlu-Gly-OH', 'gamma-DGG (gamma-D-glutamylglycine)', 'γDGG; γ-D-Glutamylglycine', '6729-55-1', 'gamma-DGG', '6729-55-1']	204.074621	-1.6206999999999994	missing	mcebio	pluskal_mce_1D3_J9_id
RLAWWYSOJDYHDC-BZSNNMDCSA-N	RLAWWYSOJDYHDC	NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	lisinopril	['lisinopril', 'Prinivil', '76547-98-3', 'Zestril', 'Linopril', 'Lysinopril', 'Tensopril', 'Lisipril', 'Lisinopril anhydrous', 'Acercomp', 'Inhibril', 'Noperten', 'Presiten', 'Sinopril', 'Acerbon', 'Carace', 'Vivatec', 'Coric', '83915-83-7', 'Sinopryl', 'Alapril', 'Cipral', 'Cipril', 'Inopril', 'Linvas', 'Lipril', 'Lisinal', 'Lisoril', 'Lispril', 'Prinil', 'Tensyn', 'Tersif', 'Loril', 'Lisinoprilum', 'Novatec', 'Longes', 'Nanopril', 'Hipril', 'Diroton', 'Lisitec', 'Lisopril', 'Listril', 'Lizinopril', 'Lizonoton', 'Optimon', 'Prinvil', 'Skopryl', 'Vitopril', 'Amicor', 'Irumed', 'Laaven', 'Lisinoprilum [Latin]', 'MK-521', 'MK 521', 'MK 522', 'CCRIS 3568', 'Qbrelis', 'UNII-7Q3P4BS2FD', 'EINECS 278-488-1', '7Q3P4BS2FD', 'Lisinopril (INN)', 'Lisinopril [INN]', 'BRN 4276619', '[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE', 'CHEBI:43755', 'HSDB 6852', 'N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline', 'Zestril (TN)', 'NSC-751176', 'NSC-758151', '(S)-1-((S)-6-Amino-2-(((S)-1-carboxy-3-phenylpropyl)amino)hexanoyl)pyrrolidine-2-carboxylic acid', 'L-Proline, N2-((1S)-1-carboxy-3-phenylpropyl)-L-lysyl-', 'DTXSID6040537', 'UNII-E7199S1YWR', 'Lisinoprilum (Latin)', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid', '77726-95-5', 'LPR', '(S)-1-(N2-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline', '(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline', 'CHEMBL1237', '(S)-Lisinopril Dihydrate', 'N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline', 'LISINOPRIL (MART.)', 'Doneka', 'LISINOPRIL (USP-RS)', 'MLS002154258', 'L-PROLINE, 1-(N(SUP 2)-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL)-', 'LISINOPRIL (USP IMPURITY)', 'SMR000544473', 'LISINOPRIL (USP MONOGRAPH)', 'PRINZIDE COMPONENT LISINOPRIL', 'MFCD01698825', 'ZESTORETIC COMPONENT LISINOPRIL', 'LISINOPRIL COMPONENT OF PRINZIDE', 'NSC 751176', 'NSC 758151', 'LISINOPRIL COMPONENT OF ZESTORETIC', 'SMR001233519', 'LISINOPRIL DIHYDRATE (EP MONOGRAPH)', 'N2-((1S)-1-carboxy-3-phenylpropyl)-L-lysyl-L-proline', 'lysinopryl', '(S)-1-[N2-(1-carboxy-3-phenylpropyl)-L-lysyl]-L-proline', 'L-Proline, N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-', 'N(2)-((1S)-1-carboxy-3-phenylpropyl)-L-lysyl-L-proline', 'N-(1(S)-Carboxy-3-phenylpropyl)-L-lysyl-L-proline', 'N2-((S)-1-Carboxy-3-phenylpropyl)-L-lysyl-L-proline', 'LisiprilPrinivil', '(S)-1-(N(sup 2)-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline', '(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid', '(S)-1-[N2-(1-carboxy-3-phenylpropyl)-L-lysyl]-L-proline dihydrate', 'Lisinopril (Zestril)', '1-(N2-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline', 'Spectrum_000497', 'LISINOPRIL [MI]', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrate', 'Prestwick0_000301', 'Prestwick1_000301', 'Prestwick2_000301', 'Prestwick3_000301', 'Spectrum2_001456', 'Spectrum3_000941', 'Spectrum4_001040', 'Spectrum5_000995', 'LISINOPRIL [WHO-DD]', 'SCHEMBL15680', 'BSPBio_000262', 'KBioGR_001599', 'KBioSS_000977', '(2S)-1-[(2S)-6-amino-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid', 'MLS001306436', 'MLS001306481', 'BIDD:GT0755', 'DivK1c_001037', 'SPECTRUM1501217', 'SPBio_001351', 'SPBio_002481', 'BPBio1_000290', 'GTPL6360', 'ICI-209K', 'DTXCID4020537', 'RTECS UA0658000', 'BDBM66979', 'HMS503O15', 'KBio1_001037', 'KBio2_000977', 'KBio2_003545', 'KBio2_006113', 'KBio3_002002', 'C09AA03', 'L-Proline, 1-(N2-(1-carboxy-3-phenylpropyl)-L-lysyl)-', 'cid_22887897', 'NINDS_001037', 'HMS1921B14', 'HMS2090O14', 'HMS2092L21', 'HMS2850N20', 'Pharmakon1600-01501217', '1-[Nalpha-[(S)-1-Carboxy-3-phenylpropyl]-L-lysyl]-L-proline', 'L-Proline, 1-(N2-(1-carboxy-3-phenylpropyl)-L-lysyl)-, (S)-', 'BDBM50367879', 'CCG-39190', 'DL-434', 'NSC751176', 'NSC758151', 's2076', 'AKOS015836369', 'AKOS015894970', 'L-Proline, 1-(N(sup 2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-, (S)-', 'BCP9000856', 'DB00722', 'IDI1_001037', 'NCGC00179623-01', 'NCGC00179623-07', 'HY-18206', 'SBI-0051692.P002', 'L0220', 'NS00009977', 'C76449', 'D08131', 'AB00052250-13', 'AB00052250_14', 'AB00052250_15', 'A838743', 'Q412208', 'SR-05000001786', 'SR-05000001786-1', 'BRD-K67966701-335-03-5', 'Z1515376765', 'N-[N2 (1(S)-carboxy-3-phenylpropyl)-L-lysyl]-L-proline', 'N-[N2 -(1(S)-carboxy-3-phenylpropyl)-L-lysyl]-L-proline', 'N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline', '(S)-1-[N2-(1-Carboxy-3-phenylpropyl)-lysyl-proline dihydrate', 'N2-((1S)-1-Carboxy-3-phenylpropyl)-L-lysyl-L-proline, Dihydrate', '1-(N(SUP 2)-((S)-1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL)-L-PROLINE', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]hexanoyl]proline;hydrate', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;Lisinopril', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-1-oxohexyl]-2-pyrrolidinecarboxylic acid;hydrate', '(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrate', '(S)-1-((S)-6-amino-2-((S)-1-carboxy-3-phenylpropylamino)hexanoyl)pyrrolidine-2-carboxylic acid', 'Lisinopril (dihydrate)', 'Lisinopril dihydrate', 'Renacor', 'Ranolip', 'Lisinopril hydrate', '(S)-Lisinopril', 'CHEBI:6503', 'E7199S1YWR', 'DTXSID2045600', '1-(N(sup 2)-((S)-1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate', 'NCGC00017141-01', 'CAS-83915-83-7', 'L-Proline, N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-, dihydrate', 'L-Proline, 1-(N(sup 2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-, dihydrate, (S)-', 'MK-521 (dihydrate)', 'DTXCID0025600', '(S)-1-(N2-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate', 'N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline dihydrate', '(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate', '(S)-1-((S)-6-Amino-2-(((S)-1-carboxy-3-phenylpropyl)amino)hexanoyl)pyrrolidine-2-carboxylic acid dihydrate', 'lisinopril-dihydrat', 'Prinivil (TN)', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate', 'Lisinopril (USP)', 'Prestwick_613', 'Lisinopril [USAN:USP:INN:BAN:JAN]', 'LISINOPRIL [HSDB]', 'LISINOPRIL [USAN]', '(S)-1-(N(sup 2)-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate', 'LISINOPRIL [MART.]', 'LISINOPRIL [USP-RS]', 'Lisinopril hydrate (JP17)', 'SCHEMBL542591', 'CHEMBL419213', 'LISINOPRIL [ORANGE BOOK]', 'LISINOPRIL HYDRATE [JAN]', 'Lisinopril, >=98% (HPLC)', 'LISINOPRIL [USP IMPURITY]', 'LISINOPRIL DIHYDRATE [MI]', 'HMS1568N04', 'HMS2095N04', 'HMS3712N04', 'LISINOPRIL [USP MONOGRAPH]', 'Tox21_110798', 'HY-18206A', 'LISINOPRIL DIHYDRATE [WHO-DD]', 'AKOS015950799', 'L-Proline, 1-(N2-(1-carboxy-3-phenylpropyl)-L-lysyl)-, dihydrate, (S)-', 'Tox21_110798_1', 'AC-6226', 'CCG-220301', 'KS-1078', 'NCGC00179623-04', 'BL164629', 'LISINOPRIL DIHYDRATE [EP MONOGRAPH]', 'D00362', 'F20515', 'EN300-19652794', 'SR-01000801314', 'SR-01000801314-3', 'Q47495698', 'Lisinopril, United States Pharmacopeia (USP) Reference Standard', 'Lisinopril dihydrate, British Pharmacopoeia (BP) Reference Standard', 'Lisinopril dihydrate, European Pharmacopoeia (EP) Reference Standard', 'L-Proline, N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-, hydrate (1:2)', 'Lisinopril, Pharmaceutical Secondary Standard; Certified Reference Material', 'Lisinopril for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Lisinopril for system suitability A, European Pharmacopoeia (EP) Reference Standard', '(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid dihydrate', '(S)-1-((S)-6-Amino-2-(((S)-1-carboxy-3-phenylpropyl)amino)hexanoyl)pyrrolidine-2-carboxylicaciddihydrate', 'lisinopril', 'Lisinopril (dihydrate)', '83915-83-7']	405.226371	1.1804900000000007	both	mcebio	pluskal_mce_1D3_J9_id
ZKHQWZAMYRWXGA-KQYNXXCUSA-N	ZKHQWZAMYRWXGA	Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	Adenosine triphosphate	"['Adenosine triphosphate', '56-65-5', ""Adenosine 5'-triphosphate"", 'ATP', 'Triphosphaden', ""adenosine-5'-triphosphate"", 'Myotriphos', 'Striadyne', 'Triadenyl', 'Atriphos', 'Atipi', 'Glucobasin', 'Adephos', 'Adetol', 'Adynol', ""Adenosine 5'-(tetrahydrogen triphosphate)"", ""5'-Atp"", 'Triphosaden', 'Adenylpyrophosphoric acid', 'Triphosphoric acid adenosine ester', ""Adenosine 5'-triphosphoric acid"", 'ATP (nucleotide)', 'Cardenosine', 'Fosfobion', 'Adenosintriphosphorsaeure', 'Ara-ATP', 'adenosine-triphosphate', ""Ado-5'-P-P-P"", 'H4atp', ""9-beta-D-Arabinofuranosyladenine 5'-triphosphate"", 'CHEBI:15422', 'adenylpyrophosphate', ""Adenosine, 5'-(tetrahydrogen triphosphate)"", ""adenosine 5' triphosphate"", '3-Methylbenzo[d]thiazol-3-iuM chloride', 'CHEMBL14249', '8L70Q75FXE', 'DTXSID6022559', '((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', '119439-06-4', 'NCGC00163309-01', '126827-79-0', '({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid', '126339-06-8', 'ATP disodium salt hydrate', 'Phosphobion', '51963-61-2', 'C10H16N5O13P3', '11016-17-4', 'EINECS 200-283-2', 'UNII-8L70Q75FXE', 'MFCD00065467', ""adenosine-5'-triphosphoric acid"", '1kxp', '1mau', '1maw', '1vjc', '1vjd', '1xsc', '1yid', '2cbz', '2fgh', 'Adenylpyrophosphorate', 'Triphosadenine (DCF)', '1gz3', '1gz4', '1r0x', '1y8p', 'BDBM2', '3h-adenosine triphosphate', '-beta-D-ribofuranosyl]-', 'Adenosine triphosphate/ATP', 'bmse000006', 'bmse000854', 'bmse000993', 'Epitope ID:135612', ""Adenosine 5'-triphosphorate"", 'SCHEMBL8979', 'DTXCID302559', 'GTPL1713', '1b38', '1b39', '1m83', '1r10', '1t44', 'Bio1_000406', 'Bio1_000895', 'Bio1_001384', 'ADENOSINE TRIPHOSPHATE [MI]', 'AMY22292', 'HY-B2176', 'Tox21_112044', 'ADENOSINE TRIPHOSPHATE [INCI]', 'BDBM50366480', 's5260', 'ADENOSINE TRIPHOSPHATE [VANDF]', 'ADENOSINE TRIPHOSPHATE [MART.]', 'AKOS022179934', 'ADENOSINE TRIPHOSPHATE [WHO-DD]', 'CS-7674', 'DB00171', 'CAS-56-65-5', ""Adenosine 5'-triphosphate; Triphosphaden"", '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate', ""5'-(tetrahydrogen triphosphate) Adenosine"", 'AC-32151', 'AS-19204', 'NS00074063', 'C00002', 'D08646', 'D70159', 'Q80863', 'EN300-1073142', 'A831137', 'W-105506', 'A9788C43-4BC5-46E2-8560-41C5FA7D3AA3', '9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate', '[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate;((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid', '9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-', 'ACT02649', 'DB-022415', 'ATP (disodium trihydrate)', 'ATP disodium hydrate', 'Adenosine triphosphate disodium trihydrate', '7ZRM409FOZ', 'ATP disodium trihydrate', 'Adenosine triphosphate disodium hydrate', '(((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)triphosphoric acid, disodium salt trihydrate', 'UNII-7ZRM409FOZ', 'ADENOSINE TRIPHOSPHATE DISODIUM HYDRATE [JAN]', 'HY-B2176A', 'CS-0021560', ""DISODIUM ADENOSINE 5'-TRIPHOSPHATE TRIHYDRATE"", 'Q27269087', 'ADENOSINE TRIPHOSPHATE DISODIUM TRIHYDRATE [WHO-DD]', ""Adenosine-5'-triphosphate (disodium trihydrate)"", 'Adenosine triphosphate', 'ATP (disodium trihydrate)', '51963-61-2']"	506.995745	-2.4380300000000013	missing	mcebio	pluskal_mce_1D3_J9_id
MSSJVBDQLOBSRB-CFMCSPIPSA-N	MSSJVBDQLOBSRB	NC1=NC(=O)C2C(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)=CN=C2N1	NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1	357166-30-4	['357166-30-4', 'Pemetrexed (disodium hemipenta hydrate)', 'LY231514 (disodium hemipenta hydrate)', 'tetrasodium,(2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate,pentahydrate', '357166-30-4', 'Pemetrexed (disodium hemipenta hydrate)', '357166-30-4']	427.149183	-0.0857199999999984	positive	mcebio	pluskal_mce_1D3_J9_id
MCWXGJITAZMZEV-UHFFFAOYSA-N	MCWXGJITAZMZEV	CNC(=O)CSP(=S)(OC)OC	CNC(=O)CSP(=S)(OC)OC	dimethoate	['dimethoate', '60-51-5', 'Phosphamide', 'Rogor', 'Perfecthion', 'Perfekthion', 'Phosphamid', 'Daphene', 'Dimeton', 'Dimevur', 'Fosfotox', 'Racusan', 'Sinoratox', 'Systoate', 'Cygon', 'Lurgo', 'Roxion', 'Fosfatox R', 'Fosfotox R', 'De-fend', 'Fostion MM', 'Rogor L', 'Rogor P', 'Aadimethoal', 'Cygon 4E', 'Dimethogen', 'Fosfamid', 'Rebelate', 'Sistemin', 'Fosfotox R 35', 'Tara', 'Rogor 40', 'Cygon insecticide', 'Cygon 2-E', 'Demos-L40', 'Rogor 20L', '8014 Bis HC', 'Cygon 400', 'PEI 75', 'Tara 909', 'American cyanamid 12880', '2-Dimethoxyphosphinothioylthio-N-methylacetamide', 'CL 12880', 'Experimental Insecticide 12,880', 'BI 58', 'NCI-C00135', 'O,O-Dimethyl S-(2-(methylamino)-2-oxoethyl) phosphorodithioate', 'O,O-Dimethyl S-methylcarbamoylmethyl phosphorodithioate', '2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide', 'DTXSID7020479', 'CHEBI:34714', 'W6U08B045O', 'O,O-Dimethyl S-(N-methylcarbamoylmethyl) dithiophosphate', 'Phosphorodithioic acid, O,O-dimethyl ester, S-ester with 2-mercapto-N-methylacetamide', 'o,o-Dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate', 'Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester', 'S-Methylcarbamoylmethyl O,O-Dimethyl phosphorodithioate', 'DTXCID50479', 'FIP', 'O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorodithioate', 'Experimental Insecticide 12880', 'O,O-Dimethyldithiophosphorylacetic acid, N-monomethylamide salt', 'Phosphorodithioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl]ester', 'Phosphorodithioic acid O,O-dimethyl ester, ester with 2-mercapto-N-methylacetamide', 'Cekuthoate', 'Devigon', 'Dimetate', 'Ferkethion', 'Rogodan', 'Sevigor', 'Trimetion', 'Salut', 'Solut', 'Fortion NM', 'Phosphorodithioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester', 'DIMETHOATE (MART.)', 'DIMETHOATE [MART.]', 'Roxion UA', 'Fosfamid (USSR)', 'Dimethoaat [Dutch]', 'Dimethoat [German]', 'Dimethoate 30 EC', 'Dimate 267', 'Dimethoat Tech 95%', 'Caswell No. 358', 'Dimethoaat', 'Dimethoat', 'O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate', 'BI-58', 'RCRA waste number P044', 'CAS-60-51-5', 'Ditimur 40; ENT 24650; Experimental Insecticide 12880; FIP; Fosfatox R; Fosfotox', 'CCRIS 245', 'Dimethoate [ANSI:BSI:ISO]', 'BI 58 EC', 'OMS 94', 'HSDB 1586', 'EINECS 200-480-3', 'RCRA waste no. P044', 'ENT 24,650', 'EPA Pesticide Chemical Code 035001', 'BRN 1785339', 'AC-12880', 'AC-18682', 'EI-12880', 'Turbair', 'O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) dithiophosphate', 'O,O-Dimethyl S-(2-(methylamino)-2-oxoethyl)phosphorodithioate', 'O,O-dimethyl S-[2-(methylamino)-2-oxoethyl]phosphorodithioate', 'UNII-W6U08B045O', 'AI3-24650', 'L-395', 'Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl)ester', 'O,O-Dimethyl methylcarbamoylmethyl phosphorodithioate', 'Dimethoate 100 microg/mL in Acetone', 'Dimethoate in acetone', 'Caswell number 358', 'Dimethoate 1000 microg/mL in Acetone', 'PERFEKTHION S', 'Dimethoate 10 microg/mL in Cyclohexane', 'Dimethoate 1000 microg/mL in Methanol', 'O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorodithioate', 'Rogor 20 L', 'Spectrum_001793', 'N-Monomethylamide of O,O-dimethyldithiophosphorylacetic acid', 'O,O-Dimethyl S-(N-methylcarbamylmethyl) thiothionophosphate', 'O,O-Dimethyl-S-(2-oxo-3-aza-butyl)-dithiophosphat [German]', 'DIMETHOATE [MI]', 'Dimethoate 100 microg/mL in Acetonitrile', 'SpecPlus_000384', 'O,O-Dimethyl-dithiophosphorylessigsaeure monomethylamid [German]', 'O,O-Dimethyl-S-(N-monomethyl)-carbamyl methyl dithiophosphate', 'O,O-Dimetil-S-(N-metil-carbamoil-metil)-ditiofosfato [Italian]', 'CYGON 2E', 'DIMETHOATE [ISO]', 'Acetic acid, O,O-dimethyldithiophosphoryl-, N-monomethylamide salt', 'O,O-Dimethyl-S-(N-methyl-carbamoyl)-methyl-dithiofosfaat [Dutch]', 'Spectrum2_001861', 'Spectrum3_000812', 'Spectrum4_000652', 'Spectrum5_001934', 'DIMETHOATE [HSDB]', 'Dithiophosphate de O,O-dimethyle et de S(-N-methylcarbamoyl-methyle) [French]', 'SYSTEMIN (PESTICIDE)', 'American Cyanamid 12,880', 'SCHEMBL18159', 'BSPBio_002303', 'KBioGR_001023', 'KBioSS_002286', 'SPECTRUM330020', 'MLS002207196', 'BIDD:ER0567', 'DivK1c_006480', 'O,O-Dimethyl-S-(2-oxo-3-aza-butyl)-dithiophosphat', 'SPBio_001702', 'Dimethoate, analytical standard', 'EPA pesticide code 035001', 'O,O-Dimethyl-dithiophosphorylessigsaeure monomethylamid', 'O,O-Dimetil-S-(N-metil-carbamoil-metil)-ditiofosfato', 'CHEMBL1569524', 'SCHEMBL20525536', 'KBio1_001424', 'KBio2_002284', 'KBio2_004852', 'KBio2_007420', 'KBio3_001803', 'MCWXGJITAZMZEV-UHFFFAOYSA-', 'O,O-Dimethyl-S-(N-methyl-carbamoyl)-methyl-dithiofosfaat', 'O,O-Dimethyl-S-(N-methyl-carbamoyl-methyl)-dithiophosphat', 'HY-B1946', 'Tox21_202246', 'Tox21_301161', 'CCG-39399', 'Dithiophosphate de O,O-dimethyle et de S(-N-methylcarbamoyl-methyle)', 'ENT 24650', 'ENT-24650', 'MFCD00053676', 'O,O-Dimethyl-S-(N-methyl-carbamoyl-methyl)-dithiophosphat  [German]', 'AKOS015960721', 'O,O-Dimethyl phosphorodithioate S-ester with 2-mercapto-N-methylacetamide', 'USEPA/OPP Pesticide Code: 035001', 'NCGC00094518-01', 'NCGC00094518-02', 'NCGC00094518-03', 'NCGC00094518-04', 'NCGC00094518-05', 'NCGC00094518-06', 'NCGC00094518-07', 'NCGC00094518-08', 'NCGC00255059-01', 'NCGC00259795-01', 'AS-16078', 'SMR000777935', 'DB-053635', 'CS-0014051', 'NS00000384', 'Dimethoate, PESTANAL(R), analytical standard', 'G60895', 'Q421371', 'BRD-K94763113-001-02-5', 'O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate #', 'O,O-dimethyl S-2-(methylamino)-2-oxoethyl phosphorodithioate', '(O,O-DIMETHYL-S-(N-METHYL-CARBAMOYL-METHYL)-DITHIOPHOSPHAT)', 'O,O-DIMETHYL S-(N-METHYL-CARBAMOYLMETHYL) DITHIOPHOSPHATE', 'O,O-DIMETHYL-S-(N-METHYLCARBAMOYLMETHYL)-PHOSPHORODITHIOATE', 'ACETIC ACID, O,O-DIMETHYLDITHIOPHOSPHORYL-, N-MONO-METHYLAMIDE SALT', 'PHOSPHORODITHIOIC ACID, O,O-DIMETHYL S-(METHYLCARBAMOYLMETHYL) ESTER', 'Phosphorodithioic acid, O,O-dimethyl-S-(2-(methylamino)-2-oxoethyl) ester', '(Z)-2-{[dimethoxy(sulfanylidene)-|E?-phosphanyl]sulfanyl}-N-methylethanimidic acid', 'InChI=1/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)', 'PHOSPHOR-ODITHIOIC ACID, O,O-DIMETHYL S-(2-(METHYLAMINO)-2-OXOETHYL) ESTER', 'Dimercaptan Triethylene Glycol', 'L395', 'FT-0603252', 'FT-0667209', 'L 395', 'dimethoate', 'Dimethoate', '60-51-5']	228.999622	0.9829	positive	mcebio	pluskal_mce_1D3_J10_id
MXWHMTNPTTVWDM-NXOFHUPFSA-N	MXWHMTNPTTVWDM	CC(C=NN=C(N)N)=NN=C(N)N	CC(/C=N/N=C(N)N)=N\N=C(N)N	MITOGUAZONE	"['MITOGUAZONE', '459-86-9', 'MGBG', 'Me-GAG', 'Methyl-Gag', 'Methylglyoxal bis(guanylhydrazone)', 'Methyl-G', 'Pyruvaldehyde bis(amidinohydrazone)', 'Mitoguazona', 'Mitoguazonum', 'CHEMBL216913', 'Methylglyoxal bis(amidinohydrazone)', 'CHEBI:43996', 'Guanylhydrazone', 'Mitoguazone (INN)', '2-[(E)-[(1E)-1-(diaminomethylidenehydrazinylidene)propan-2-ylidene]amino]guanidine', ""2,2'-(Propane-1,2-diylidene)bis(hydrazinecarboximidamide)"", 'Methyl GAG', ""2,2'-(1-Methyl-1,2-ethanediylidene)bis[hydrazinecarboximidamide]"", 'MITOGUAZONE [INN]', 'NSC-32946', 'MGGH', ""(2E,2'E)-2,2'-(1E,2E)-propane-1,2-diylidenedihydrazinecarboximidamide"", 'METHYLGLYOXAL BIS-(GUANYLHYDRAZONE)', 'NSC32946', 'NSC69432', 'OD5Q0L447W', 'Zyrkamine', ""2,2'-(1-METHYL-1,2-ETHANEDIYLIDENE)BIS(HYDRAZINECARBOXIMIDAMIDE)"", 'methylglyoxalbis(guanylhydrazone)', 'MITOGUAZONE [MI]', ""Guanidine, 1,1'-[(methylethanediylidene)dinitrilo]di-"", 'SCHEMBL8454', 'methylglyoxalbisguanylhydrazone', 'MITOGUAZONE [WHO-DD]', 'SCHEMBL1736452', ""(2E,2'E)-2,2'-(Propane-1,2-diylidene)bis(hydrazine-1-carboximidamide)"", 'SCHEMBL11892956', 'BDBM34068', 'BDBM86163', 'NSC 69432 (MGBG)', 'Win-10708-2', 'CAS_9991', 'NSC_9991', 'BDBM50046201', 'CCG-35494', 'PA-001', 'AKOS006228668', 'AKOS025147464', 'AKOS040754734', 'DB12967', 'MS-22987', 'HY-106634', 'CS-0026193', 'D07258', 'EN300-197516', 'A826951', 'Z2240938943', ""1,1'-((METHYLETHANEDIYLIDENE)DINITRILO0DIGUANIDINE"", 'N-{[1-(carbamimidamidoimino)propan-2-ylidene]amino}guanidine', '1-[(E)-[(2E)-2-(carbamimidoylhydrazono)-1-methyl-ethylidene]amino]guanidine', ""HYDRAZINECARBOXIMIDAMIDE, 2,2'-(1-METHYL-1,2-ETHANEDIYLIDENE)BIS-, (E,E)-"", ""N''''-{2-[(diaminomethylene)hydrazono]-1-methylethylidene}carbonohydrazonic diamide"", '(2E)-2-((2E)-2-{[(E)-amino(imino)methyl]hydrazono}-1-methylethylidene)hydrazinecarboximidamide', '(2E)-2-((2E)-2-{[(Z)-amino(imino)methyl]hydrazono}-1-methylethylidene)hydrazinecarboximidamide', '163955-22-4', 'Mitoguanazone', 'STL490517', ""N'',N'''''-(1E,2E)-propane-1,2-diylidenedicarbonohydrazonic diamide"", 'Methylglyoxal-bis(guanylhydrazone); MGBG; Methyl-GAG', 'MITOGUAZONE', 'Mitoguazone', '459-86-9']"	184.118492	-2.1051	missing	mcebio	pluskal_mce_1D3_J10_id
WQEVDHBJGNOKKO-UHFFFAOYSA-K	WQEVDHBJGNOKKO	O=[V](O)(O)O	O=[V](O)(O)O	Vanadic acid	['Vanadic acid', 'orthovanadate', 'trihydroxy(oxo)vanadium', 'Vanadiumsaeure', 'H3VO4', '[VO(OH)3]', 'trihydroxidooxidovanadium', 'CHEMBL50626', 'S6508_SIGMA', 'trihydrogen(tetraoxidovanadate)', 'CHEBI:27273', 'WQEVDHBJGNOKKO-UHFFFAOYSA-K', 'BDBM50284960', 'Q27109944', 'trihydrogen(tetraoxidovanadate)trihydroxidooxidovanadium', '13721-39-6', 'Sodium orthovanadate', 'Trisodium vanadate', 'Sodium o-vanadate', 'Sodium pervanadate', 'Sodium vanadate (ortho)', 'Trisodium tetraoxovanadate', 'Sodium vanadium oxide (Na3VO4)', 'Sodium tetraoxovanadate(3-)', 'Vanadic acid, trisodium salt', 'TRISODIUM ORTHOVANADATE', 'Vanadic acid (H3VO4), sodium salt', 'trisodium trioxido(oxo)vanadium', 'trisodium;trioxido(oxo)vanadium', 'Sodium vanadate(V) (Na3VO4)', '7845MV6C8V', 'MFCD00003511', 'CCRIS 9063', 'EINECS 237-287-9', 'NSC 79534', 'Vanadyl', 'UNII-7845MV6C8V', 'Vanadate (VO43-), trisodium, (T-4)-', 'AI3-52157', 'Vanadate(VO4(3-)), trisodium', 'sodiumorthovanadate', 'Sodium Ortho Vanadate', 'Na3VO4', 'Vanadate (VO43-), trisodium, (beta-4)-', 'sodium tetraoxidovanadate(V)', 'sodium tetraoxidovanadate(3-)', 'DTXSID2037269', 'CHEBI:35607', 'vanadate (VO4(3-)), trisodium', 's2000', 'AKOS004910370', 'SODIUM ORTHOVANADATE (NA3VO4)', 'CCG-266460', 'Sodium orthovanadate, >=90% (titration)', 'FT-0688138', 'E75940', 'Sodium orthovanadate, 99.98% trace metals basis', 'J-006982', 'Q2156566', 'Vanadic acid', 'Sodium orthovanadate', '13721-39-6']	116.950292	-1.7923	missing	mcebio	pluskal_mce_1D3_J10_id
VGHSATQVJCTKEF-UHFFFAOYSA-N	VGHSATQVJCTKEF	NCCOc1cc(C(=O)Nc2nc3ccccc3c(OCCN)c2)nc(C(=O)Nc2nc3ccccc3c(OCCN)c2)c1	NCCOc1cc(C(=O)Nc2nc3ccccc3c(OCCN)c2)nc(C(=O)Nc2nc3ccccc3c(OCCN)c2)c1	Pyridostatin	['Pyridostatin', '1085412-37-8', '4-(2-Aminoethoxy)-N2,N6-bis(4-(2-aminoethoxy)quinolin-2-yl)pyridine-2,6-dicarboxamide', 'Pyridostain', 'RR 82', '4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide', 'RR82 hydrochloride', '4-(2-aminoethoxy)-N2,N6-bis[4-(2-aminoethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide', 'RR-82', '4-(2-azanylethoxy)-N2,N6-bis[4-(2-azanylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide', '4-(2-Aminoethoxy)-N2,N6-bis(4-(2-aminoethoxy)quinolin-2-yl)pyridine-2,6-dicarboxamide pentahydrochloride', 'CHEMBL2349416', 'SCHEMBL24711398', 'EX-A869', 'BCP07688', 'AKOS026750251', 'CS-1439', 'NCGC00357427-06', 'NCGC00357427-11', 'AC-36193', 'AS-16720', 'HY-15176', '4-(2-aminoethoxy)-N2,N6-bis[4-(2-aminoethoxy)-2-quinolinyl]-2,6-pyridinedicarboxamide, trifluoroacetate salt', 'MFCD25976689', '1781882-65-2', 'Pyridostatin (hydrochloride)', 'Pyridostatin hydrochloride', 'Pyridostatin pentahydrochloride', '4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide;pentahydrochloride', 'HY-15176A', 'AKOS024458335', 'CS-3851', 'MS-31411', 'E87840', '4-(2-Aminoethoxy)N2,N6-bis[(4-(2-aminoethoxy)-2-quinolinyl]-2,6-pyridinecarboxamide pentahydrochloride', 'RR82 (hydrochloride)', 'Pyridostatin', 'Pyridostatin (hydrochloride)', '1781882-65-2']	596.249566	-0.4196099999999956	missing	mcebio	pluskal_mce_1D3_J10_id
XUYJLQHKOGNDPB-UHFFFAOYSA-N	XUYJLQHKOGNDPB	O=C(O)CP(=O)(O)O	O=C(O)CP(=O)(O)O	Phosphonoacetic acid	['Phosphonoacetic acid', '4408-78-0', 'Fosfonet', '2-phosphonoacetic acid', 'phosphonoacetate', 'Acetic acid, phosphono-', 'Phosphonacetic acid', 'Fosfonet sodium', 'Carboxymethanephosphonic acid', 'PHOSPHONOACETICACID', 'Fosfonoacetic acid', 'Disodium phosphonoacetate', 'CHEBI:15732', 'Lopac-P-6909', 'NSC-18205', 'MLS000069393', 'Abbott 38642', 'DTXSID2045107', 'Disodium carboxymethylphosphonate', 'NCGC00014361-03', 'SMR000058341', 'Disodium phosphonoacetate monohydrate', 'N919E46723', 'NSC138745', 'DTXCID0025107', 'CAS-4408-78-0', 'NSC-138745', '36983-81-0', 'EINECS 224-558-1', 'NSC 18205', 'BRN 1764355', 'Fosfonoacetate', 'Phosphonacetate', 'UNII-N919E46723', 'Phosphonoethanoic acid', 'Carboxymethanephosphonate', '1ew8', 'Opera_ID_1619', 'bmse000660', 'Phosphonoacetic acid, 98%', 'NCIStruc1_000084', 'NCIStruc2_000084', 'Lopac0_000991', 'SCHEMBL15612', '4-04-00-03612 (Beilstein Handbook Reference)', 'CHEMBL50300', 'XUYJLQHKOGNDPB-UHFFFAOYSA-', 'HMS2234F14', 'HMS3263G03', 'HMS3371G15', 'AMY39197', 'NSC18205', 'Tox21_110045', 'Tox21_500991', 'BDBM50008089', 'CCG-38040', 'MFCD00004311', 'NCGC00014361', 'NCI138745', 's3356', 'AKOS005447286', 'Tox21_110045_1', 'DB02823', 'LP00991', 'SDCCGSBI-0050964.P003', 'NCGC00014361-02', 'NCGC00014361-04', 'NCGC00014361-05', 'NCGC00014361-06', 'NCGC00014361-07', 'NCGC00014361-08', 'NCGC00014361-09', 'NCGC00094288-01', 'NCGC00094288-02', 'NCGC00094288-03', 'NCGC00261676-01', 'AS-57378', 'NCI60_000870', 'HY-128744', 'CS-0102536', 'EU-0100991', 'FT-0635275', 'NS00014901', 'C05682', 'P 6909', 'EN300-7590518', 'A826485', 'SR-01000076075', 'SR-01000076075-1', 'Q27093778', '7057FCB7-1B5A-4B59-B5AC-380E86F98C9D', 'Phosphonoacetic acid, TraceCERT(R), 31P-qNMR Standard', 'Z277558864', 'InChI=1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)', '7230-09-3', 'BBL100127', 'STK372961', 'DB-009800', 'Phosphonoacetic acid', 'Phosphonoacetic acid', '4408-78-0']	139.98746	-0.7513000000000001	both	mcebio	pluskal_mce_1D3_J10_id
BAQMYDQNMFBZNA-MNXVOIDGSA-N	BAQMYDQNMFBZNA	NC(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O	N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O	Biocytin	"['Biocytin', '576-19-2', ""N'-Biotinyl-L-lysine"", 'H-Lys(biotinyl)-OH', 'Biotinyl-L-lysine', 'N6-[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-Lysine', 'epsilon-N-Biotinyl-L-lysine', 'G6D6147J22', 'N6-D-Biotinyl-L-lysine', 'L-Lysine,N6-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-', '(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-aminohexanoic acid', 'Ne-Biotynyl-L-lysine', 'C16H28N4O4S', '.epsilon.-N-Biotinyl-L-lysine', 'UNII-G6D6147J22', 'MFCD00077319', 'N-biotinyl-L-lysine', 'epsilon-N-biotinyllysine', 'BIOCYTIN [MI]', 'N6-BIOTINYLLYSINE', 'N-epsilon-Biotin-L-lysine', 'N6-delta-Biotinyl-L-lysine', 'N(6)-D-biotinyl-L-lysine', 'N(epsilon)-biotinyl-L-lysine', 'SCHEMBL305707', 'Biocytin, >=98% (TLC)', 'CHEBI:27870', 'DTXSID30973172', 'BAQMYDQNMFBZNA-MNXVOIDGSA-N', 'N6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl)-L-lysine', 'L-Lysine, N6-(5-((3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)-', 'HB5035', 's9886', 'AKOS015915827', 'CS-7587', 'DS-5744', 'Biocytin (epsilon;-Biotinoyl-L-lysine)', '(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid', 'BP-23273', 'HY-101884', 'A869630', 'Q864247', 'N(6)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine', 'N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine', '(3aS-(3aalpha,4beta,6aalpha))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)-L-lysine', '(S)-2-amino-6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoic acid', 'L-Lysine, N6-(5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)-, (3aS-(3aalpha,4beta,6aalpha))-', 'N(SUP 6)-(5-((3AS,4S,6AR)-HEXAHYDRO-2-OXO-1H-THIENO(3,4-D)IMIDAZOL-4-YL)-1-OXOPENTYL)-L-LYSINE', '(+)-Biocytin', '(2S)-6-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoylamino]-2-aminohexanoic acid', 'Biocytin', 'Biocytin', '576-19-2']"	372.183126	0.4106000000000012	both	mcebio	pluskal_mce_1D3_J10_id
YMAWOPBAYDPSLA-UHFFFAOYSA-N	YMAWOPBAYDPSLA	NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)O	Glycylglycine	['Glycylglycine', '556-50-3', 'Diglycine', 'Gly-Gly', 'N-GLYCYLGLYCINE', 'Glycyl-glycine', '2-(2-Aminoacetamido)Acetic Acid', 'Glycine dipeptide', 'Glycine, glycyl-', 'Glycyl Glycine', 'Glycine, N-glycyl-', '2-[(2-aminoacetyl)amino]acetic acid', 'H-Gly-Gly-OH', 'Gly2', 'Gly-Gly-OH', '2-(Aminoacetamido)acetic acid', 'alpha-Glycylglycine', 'Dipeptide-15', 'Diglycine (VAN)', '[(Aminoacetyl)amino]acetic acid', 'MFCD00008130', 'CHEMBL292467', 'CHEBI:17201', '[(ammonioacetyl)amino]acetate', 'NSC-49346', '2-(2-azanylethanoylamino)ethanoic acid', '10525P22U0', '((aminoacetyl)amino)acetic acid', 'glycylglycin', 'Glycylglyine', 'Glycylgycine', 'UNII-10525P22U0', 'EINECS 209-127-8', 'H-Gly-Gly', 'Glycylglycine, DL-', 'NSC 49346', '.alpha.-Glycylglycine', 'n-GLYCYL- Glycine', 'AI3-62521', 'Glycylglycine, Free Base', 'Gly-Gly, 98%', 'GLYCYLGLYCINE [MI]', 'DIGLYCINE [USP-RS]', 'SCHEMBL14934', 'DIPEPTIDE-15 [INCI]', '2-(2-Aminoacetamido)AceticAcid', 'DTXSID90862194', 'Gly-Gly, >=99% (titration)', '[(Aminoacetyl)amino]acetic acid #', 'AMY25302', 'HY-D0889', 'NSC49346', 'BBL018705', 'BDBM50169222', 's4810', 'STL194277', 'AKOS001045997', 'CCG-231053', 'Gly-Gly, BioXtra, >=99.0% (NT)', 'AS-14771', 'BP-31104', 'Gly-Gly, BioUltra, >=99.5% (NT)', 'SY018005', 'Gly-Gly, Vetec(TM) reagent grade, 99%', 'DB-002742', 'CS-0015211', 'G0124', 'NS00013721', 'EN300-34095', 'C02037', 'F17229', 'G-6000', 'G-6001', 'Q665455', 'Glycyl-glycine; N-Glycylglycine; Diglycine; Gly-Gly', 'F2191-0195', '33903968-DDB2-47F2-9B6C-7C232D1962DA', 'Dyglycine, United States Pharmacopeia (USP) Reference Standard', 'Gly-Gly, BioPerformance Certified, cell culture tested, >=99%', '2-[(2-Aminoacetyl)amino]acetic Acid (Diglycine; N-Glycylglycine)', 'InChI=1/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9', 'GG0', 'FT-0626788', 'Glycylglycine', 'Glycylglycine', '556-50-3']	132.053492	-1.8541	both	mcebio	pluskal_mce_1D3_J10_id
AGPKZVBTJJNPAG-WHFBIAKZSA-N	AGPKZVBTJJNPAG	CCC(C)C(N)C(=O)O	CC[C@H](C)[C@H](N)C(=O)O	l-isoleucine	['l-isoleucine', 'Isoleucine', '73-32-5', '(2S,3S)-2-Amino-3-methylpentanoic acid', 'H-Ile-OH', '2S,3S-Isoleucine', '(S)-Isoleucine', '(S,S)-Isoleucine', '2-Amino-3-methylvaleric acid', 'L-(+)-Isoleucine', 'erythro-L-Isoleucine', 'L-Ile', 'ISOLEUCINE, L-', 'alpha-Amino-beta-methylvaleric acid', 'Isoleucine (VAN)', 'Isoleucinum [Latin]', 'Isoleucina [Spanish]', 'Norvaline, 3-methyl-', 'Valeric acid, 2-amino-3-methyl-', 'L-Norvaline, 3-methyl-, erythro-', 'Acetic acid, amino-sec-butyl-', 'ile', 'Pentanoic acid, 2-amino-3-methyl-', 'CCRIS 5229', 'iso-leucine', '(2S,3S)-alpha-Amino-beta-methyl-n-valeric acid', 'NSC 46708', '(2S,3S)-alpha-Amino-beta-merthylvaleric acid', '(S-(R*,R*))-2-Amino-3-methylpentanoic acid', 'FEMA No. 3295', '(2S,3S)-alpha-Amino-beta-merthyl-n-valeric acid', '2-Amino-3-methylpentanoic acid, (S-(R*,R*))-', 'Acetic acid, amino(1-methylpropyl)-, (R*,R*)-', 'MFCD00064222', 'Isoleucine (L-Isoleucine)', '5HX0BYT4E3', 'Pentanoic acid, 2-amino-3-methyl-, (S-(R*,R))-', 'DTXSID2046882', 'FEMA NO. 4675', 'CHEBI:17191', '[S-(R*,R*)]-2-Amino-3-methylpentanoic acid', '2S-Amino-3S-methylpentanoic acid', 'Isoleucine, DL-', 'DL-Allo-isoleucine', 'MFCD00004268', 'NSC-46708', '04Y7590D77', '(2S,3S)-alpha-Amino-beta-methylvaleric acid', 'Pentanoic acid, 2-amino-3-methyl-, (2S,3S)-', 'Isoleucina', 'Isoleucinum', 'DTXCID201323037', 'Isoleucine [USAN:INN]', 'CAS-443-79-8', '(2S,3S)-2-amino-3-methylpentanoate', 'EINECS 200-798-2', 'UNII-5HX0BYT4E3', '(2S,3S)-2-Amino-3-methylpentanoicacid', 'NSC-9958', 'NSC46708', 'L-iso-leucine', 'HSDB 7798', '(L)-Isoleucine', 'L- iso-Leucine', 'Isoleucine [USAN:USP:INN:BAN]', 'UNII-04Y7590D77', 'NCGC00181164-01', 'Isoleucine (USP)', 'NSC 9958', 'EINECS 207-139-8', 'H-Ile', 'Ile-OH', 'L-Isoleucine,(S)', '(+)-L-isoleucine', 'L-[14C]Isoleucine', '(2S,3S)-a-Amino-b-methylvaleric acid', 'L-Isoleucine, 99%', 'ISOLEUCINE [II]', 'ISOLEUCINE [MI]', '(2S,3S)-a-Amino-b-methyl-n-valeric acid', 'AI3-18474', 'L-Isoleucine (JP17)', 'ISOLEUCINE [INN]', '(2S,3S)-2-amino-3-methyl-Pentanoic acid', 'ISOLEUCINE [HSDB]', 'ISOLEUCINE [INCI]', 'ISOLEUCINE [USAN]', 'ISOLEUCINE DL-FORM', '2-Amino-3-methylvalerate', 'ISOLEUCINE [VANDF]', 'Isoleucine, L- (8CI)', 'bmse000041', 'bmse000866', 'bmse000884', '2-amino-3-methylpentanoate', 'ISOLEUCINE [MART.]', 'L-Isoleucine (H-lle-OH)', 'L-ISOLEUCINE [FCC]', 'L-ISOLEUCINE [JAN]', 'SCHEMBL8869', 'DL-ISOLEUCINE [FCC]', 'ISOLEUCINE [WHO-DD]', 'sec-C4H9CH(NH2)COOH', 'DL-ISOLEUCINE [FHFI]', 'L-Isoleucine (H-L-Ile-OH)', 'L-ISOLEUCINE [USP-RS]', 'GTPL3311', 'CHEMBL1233584', 'DTXSID1047441', 'ISOLEUCINE DL-FORM [MI]', 'L-Isoleucine: D-allo-isoleucine', 'BDBM18140', 'Norvaline, 3-methyl-, erythro-', 'ISOLEUCINE [EP MONOGRAPH]', 'ISOLEUCINE [USP MONOGRAPH]', 'L-Isoleucine, 99%, FCC, FG', 'Pharmakon1600-01301004', '(2S,3S)-a-Amino-b-methylvalerate', 'HY-N0771', 'Tox21_112765', 'LMFA01100047', 'NSC760109', 's3752', 'L-Isoleucine, Vetec(TM), 98.5%', 'AKOS015842027', 'Tox21_112765_1', '(2S,3S)-a-Amino-b-methyl-n-valerate', 'AM81842', 'CCG-266114', 'CS-W018502', 'DB00167', 'FD20022', 'NSC-760109', '(2S,3S)-2-amino-3-methyl-Pentanoate', 'VALINE IMPURITY B [EP IMPURITY]', '(2S,3S)-alph-Amino-beta-methylvalerate', 'LEUCINE IMPURITY A [EP IMPURITY]', 'NCGC00274084-01', '(2S,3S)-alpha-Amino-beta-methylvalerate', 'AC-34995', 'AS-11616', 'BP-20357', '(2S,3S)-alpha-Amino-beta-merthylvalerate', '[S-(R*,R*)]-2-Amino-3-methylpentanoate', 'L-Isoleucine, BioUltra, >=99.5% (NT)', '(2S,3S)-alph-Amino-beta-methylvaleric acid', '(2S,3S)-alpha-Amino-beta-methyl-n-valerate', 'I0181', 'NS00009745', '(2S,3S)-alpha-Amino-beta-merthyl-n-valerate', 'EN300-52623', 'L-Isoleucine, SAJ special grade, >=99.0%', '(+/-)-erythro-2-Amino-3-methylpentanoic acid', 'C00407', 'D00065', 'L-Isoleucine, reagent grade, >=98% (HPLC)', 'M03002', 'L-Isoleucine, Vetec(TM) reagent grade, >=98%', 'L-Isoleucine, Cell Culture Reagent (H-L-Ile-OH)', 'Q484940', 'Q-201311', '(2S,3S)-.alpha.-Amino-.beta.-methyl-n-valeric acid', '.alpha.-Amino-.beta.-methylvaleric acid, (2S,3S)-', 'Pentanoic acid, 2-amino-3-methyl-, [S-(R*,R*)]-', 'F8880-9085', 'Z756427442', 'Isoleucine, European Pharmacopoeia (EP) Reference Standard', 'L-Isoleucine, certified reference material, TraceCERT(R)', 'E46116A2-987C-4709-9E80-A64DA838D5A1', 'L-Isoleucine, United States Pharmacopeia (USP) Reference Standard', 'L-Isoleucine, Pharmaceutical Secondary Standard; Certified Reference Material', '(S,S)-2-amino-3-methyl-pentanoicacid;(s,s)-isoleucine;[S-(R*,R*)]-2-Amino-3-methylpentanoic acid', '1160211-67-5', 'L-Isoleucine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'laevo-isoleucine', 'Acetic acid, amino-s-butyl-', '6-?amino-?5-?(ethylamino)?-?1-?methyl-2,?4(1H,?3H)?-?Pyrimidinedione', 'l-isoleucine', 'L-Isoleucine', '73-32-5']	131.094629	0.4443999999999999	positive	mcebio	pluskal_mce_1D3_J10_id
UIJSURSVLVISBO-UBKIQSJTSA-N	UIJSURSVLVISBO	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1O	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O	5-Hydroxy-2'-deoxyuridine	"[""5-Hydroxy-2'-deoxyuridine"", '5168-36-5', ""2'-deoxy-5-hydroxyuridine"", '5-HYDROXY-2-DEOXYURIDINE', '5-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', '5-hydroxy-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', '5-OHdU', 'oh-5-dU', 'starbld0009508', 'SCHEMBL530100', 'CHEMBL223557', ""Uridine, 2'-deoxy-5-hydroxy-"", 'CHEBI:229240', 'UIJSURSVLVISBO-UBKIQSJTSA-N', 'MFCD00057414', 'NSC 82265', 'AKOS040744150', 'MS-23451', 'PD157353', 'HY-130801', 'CS-0114103', 'G12150', 'A930124', '5-Hydroxy-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione', '5-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', ""5-Hydroxy-2'-deoxyuridine"", ""5-Hydroxy-2'-deoxyuridine"", '5168-36-5']"	244.069536	-0.7797300000000003	negative	mcebio	pluskal_mce_1D3_J10_id
WQZGKKKJIJFFOK-DVKNGEFBSA-N	WQZGKKKJIJFFOK	OCC1OC(O)C(O)C(O)C1O	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-D-glucose	['alpha-D-glucose', 'alpha-D-Glucopyranose', '492-62-6', 'alpha-Dextrose', 'alpha-glucose', 'Glucopyranose, alpha-D-', '(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol', 'alpha-D-Glc', '(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', 'CHEBI:17925', 'glucoses', 'Grape sugar', 'Corn sugar', '5J5I9EB41E', 'CHEMBL423707', 'D-gluose', 'a-D-Glucopyranose', '.alpha.-D-Glucopyranose', 'alpha-D-glucose, Phase I', 'alpha-D-glucose, Phase II', '(1,4-alpha-D-Glucosyl)n', 'UNII-5J5I9EB41E', '27707-45-5', 'alpha-D-glucopyranose, Phase I', 'D-gluco-hexose', 'alpha-D-glucopyranose, Phase II', 'a-D-Glucose', 'EINECS 207-757-8', '.alpha.-D-Glucose', 'MFCD00063774', '(+)-Glucose', '26655-34-5', 'D-Glucose-5-C-tD-glucose [MeSH: Glucose]', 'DTXSID30197710', 'a-Dextrose', 'a-Glucose', 'DextroseAnhydrate', 'alpha-delta-Glucose', 'alpha-d(+)-glucose', 'I+/--D-Glucose', '1,3-alpha-D-Glucan', '1,4-alpha-D-Glucan', '1,6-alpha-D-Glucan', '|A-D-Glucose anhydrous', 'alpha-delta-Glucopyranose', 'D(+)Glucose, Anhydrous', 'Dextrin from corn, p.a.', 'bmse000015', 'bmse000791', 'bmse000797', 'bmse000855', 'Epitope ID:144998', 'MolMap_000023', 'Alpha-D-Glucose, Anhydrous', 'SCHEMBL6222', '(1->3)-alpha-D-glucan', '(1->4)-alpha-D-glucan', '(1->6)-alpha-D-glucan', '(1,6-alpha-D-Glucosyl)n', 'MLS006011570', 'Glucose, p.a., ACS reagent', '(1->3)-alpha-D-glucopyranan', '(1->4)-alpha-D-glucopyranan', '(1,4-alpha-D-Glucosyl)n+1', '(1,4-alpha-D-Glucosyl)n-1', '[alpha-D-Glucosyl-(1,3)]n', 'alpha-D(+)-Glucose, anhydrous', 'CHEBI:15444', 'CHEBI:18269', 'CHEBI:18398', 'CHEBI:28100', 'CHEBI:28102', 'D-(+)-Glucose, AR, anhydrous', '[alpha-D-Glucosyl-(1,3)]n+1', 'alpha-D-Glucose, anhydrous, 96%', 'CMC_6867', 'Dextrin from corn, Type I, powder', 'D-(+) Glucose, analytical standard', 'D-(+)-Glucose, analytical standard', 'GLUCOSE, ANHYDROUS [WHO-IP]', '(2S,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol', 'alpha-D-glucose; D-glucose; glucose', 'BDBM50351158', 's6028', 'AKOS015950677', 'D-(+)-Glucose, >=99% (GC)', 'NCGC00160621-01', 'NCGC00160621-03', 'NCGC00160621-05', 'NCGC00160621-08', 'AC-15067', 'BS-17112', 'SMR004703328', 'D-(+)-Glucose, >=99.5% (GC)', 'GLUCOSUM, ANHYDROUS [WHO-IP LATIN]', 'HY-128417', 'CS-0099249', 'NS00074067', 'D-(+)-Glucose, LR, anhydrous, >=99.5%', 'D-(+)-Glucose, tested according to Ph.Eur.', 'EN300-59169', 'alpha-D-Glucose, SAJ first grade, >=98.0%', 'C00267', 'D-(+)-Glucose, BioXtra, >=99.5% (GC)', 'D70945', '4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose', 'alpha-D-Glucose, SAJ special grade, >=98.0%', 'D-Glucose (Dextrose), NIST(R) SRM(R) 917C', 'A871826', 'W-204032', 'D-(+)-Glucose, plant cell culture tested, BioReagent', 'D-(+)-Glucose, Vetec(TM) reagent grade, >=99.5%', 'Dextrin from corn, commercial grade, Type II, powder', 'Q23905965', 'Dextrose, meets EP, BP, JP, USP testing specifications', 'Glucose, European Pharmacopoeia (EP) Reference Standard', 'Z905052654', '074AD9E3-1FC7-485C-8A50-2B653D501E5B', 'D-(+)-Glucose, suitable for mouse embryo, >=99.5% (GC)', 'D-(+)-Glucose, 99.9 atom % 16O, 99.9 atom % 12C', 'Dextrose, United States Pharmacopeia (USP) Reference Standard', 'D-(+)-Glucose, anhydrous, free-flowing, Redi-Dri(TM), >=99.5%', 'Dextrose, meets EP, BP, JP, USP testing specifications, anhydrous', 'D-(+)-Glucose, BioUltra, anhydrous, >=99.5% (sum of enantiomers, HPLC)', 'D-(+)-Glucose, Hybri-Max(TM), powder, BioReagent, suitable for hybridoma', 'D-(+)-Glucose, meets analytical specification of Ph. Eur., BP, anhydrous', 'Dextrose, Pharmaceutical Secondary Standard; Certified Reference Material', 'D-(+)-Glucose, powder, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=99.5%', 'GLUCOSE, ALPHA-D-', '(2RS,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol', 'D-(+)-Glucose, anhydrous', 'D-Glucose 1000 microg/mL in Water', 'D-Glucose 1000 microg/mL in Methanol', 'WURCS=2.0/1,1,0/[a2122h-1a_1-5]/1/', '110187-42-3', 'D-Glucose-13C6', 'Dextrose-13C6', 'D-[UL-13C6]galactose', '74134-89-7', '(2S,3R,4S,5S,6R)-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-2,3,4,5-tetrol', 'L-[UL-13C6]galactose', 'D-galactose-U-13C6', 'DTXSID30484450', '478518-66-0', 'J-002393', 'Glucose-13C6; D-(+)-Glucose-13C6; Dextrose-13C6', 'alpha-D-glucose', 'D-Glucose-13C6', '110187-42-3']	180.063388	-3.2214000000000005	missing	mcebio	pluskal_mce_1D3_J10_id
ONNMDRQRSGKZCN-UHFFFAOYSA-N	ONNMDRQRSGKZCN	CCCCP(=O)(O)CCCN	CCCCP(=O)(O)CCCN	Cgp 36742	['Cgp 36742', '123690-78-8', 'SGS-742', 'Cgp-36742', '3-aminopropyl(butyl)phosphinic acid', 'CGP36742', '(3-Aminopropyl)(n-butyl)phosphinic acid', 'SGS742', 'SGS 742', 'Phosphinic acid, P-(3-aminopropyl)-P-butyl-', 'Lu-AE-58479', '3-aminopropyl-butylphosphinic acid', 'GBZ5UC0RME', 'CHEMBL112797', '145537-81-1', 'UNII-GBZ5UC0RME', '(3-Aminopropyl)butylphosphinic acid', 'Phosphinic acid, (3-aminopropyl)butyl-', 'SCHEMBL195133', 'GTPL1085', 'DTXSID10154063', 'DVD-742', 'ONNMDRQRSGKZCN-UHFFFAOYSA-N', 'EX-A8615', 'YEA69078', '3-aminopropyl(butyl)-phosphinic acid', 'BDBM50032982', 'PDSP1_001479', 'PDSP2_001463', '3-aminopropyl(n-butyl)phosphinic acid', 'AKOS040741539', 'Phosphinic acid,(3-aminopropyl)butyl-', '3-aminopropyl(n-butyl) phosphinic acid', 'DB05010', '(3-Amino-propyl)-butyl-phosphinic acid', '3-AMINOPROPYL-BUTYL PHOSPHINIC ACID', 'HY-121599', 'CS-0082820', 'NS00071796', 'CGP36742, >=97% (NMR)', 'G12828', 'L000169', 'Q27075900', 'Cgp 36742', 'CGP 36742', '123690-78-8']	179.107515	1.4057	both	mcebio	pluskal_mce_1D3_J11_id
QVVOZYKELHAIPX-MWGADRMYSA-N	QVVOZYKELHAIPX	C[N+]1(CC2CC2)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12	C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	cimetropium	['cimetropium', 'Cimetropium ion', 'Cimetropium cation', '150521-16-7', 'UNII-1N3H74AYTK', '1N3H74AYTK', '(7(S)-(1alpha,2beta,4beta,5alpha,7beta))-9-(cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-3-oxa-9-azoniatricyclo(3.3.1.0(sup 2,4))nonane', 'CIMETROPIUM [WHO-DD]', 'CHEMBL2110773', 'DTXSID90164564', 'CHEBI:135516', 'DB09271', 'PD132870', 'NS00073716', 'Q27252634', '(1alpha,2beta,4beta,5alpha,7beta)-9-(Cyclopropylmethyl)-7-[(S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane', '(7(S)-(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.))-9-(CYCLOPROPYLMETHYL)-7-(3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-9-METHYL-3-OXA-9-AZONIATRICYCLO(3.3.1.0(SUP 2,4))NONANE', '[(1R,2R,4S,5S)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate', '[(1S,2S,4R,5R)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate', '51598-60-8', 'Cimetropium (Bromide)', 'Cimetropium Bromide', 'Alginor', 'Cimetropium bromide [INN]', 'DA-3177', '0C7M5WE60Q', '[(1S,2S,4R,5R)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide', 'Cimetropii bromidum', 'Bromuro de cimetropio', 'Bromure de cimetropium', 'Cimetropii bromidum [Latin]', 'UNII-0C7M5WE60Q', 'Bromure de cimetropium [French]', 'Bromuro de cimetropio [Spanish]', 'SCHEMBL26842', 'CHEMBL2105977', 'CIMETROPIUM BROMIDE [MI]', 'CIMETROPIUM BROMIDE [JAN]', 'CIMETROPIUM BROMIDE [MART.]', 'CIMETROPIUM BROMIDE [WHO-DD]', 'HY-U00106', 'CS-7142', 'DA 3177', '8-(Cyclopropylmethyl)-6beta,7beta-epoxy-3alpha-((S)-tropoyl)-1alphaH,5alphaH-tropanium bromid', '8-(Cyclopropylmethyl)-6beta,7beta-epoxy-3alpha-hydroxy-1alphaH,5alphaH-tropanium bromide, (-)-(S)-tropate', 'MS-27853', 'N-CYCLOPROPYLMETHYLSCOPOLAMINE BROMIDE', '(7(S)-(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.))-9-(CYCLOPROPYLMETHYL)-7-(3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-9-METHYL-3-OXA-9-AZONIATRICYCLO(3.3.1.0(SUP 2,4))NONANE BROMIDE', '(7(S)-(1alpha,2beta,4beta,5alpha,7beta))-9-(Cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-3-oxa-9-azoniatricyclo(3.3.1.0(sup 2,4))nonane bromide', '3-Oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane, 9-(cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, bromide, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-', '3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 9-(CYCLOPROPYLMETHYL)-7-((2S)-3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-9-METHYL-, BROMIDE (1:1), (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-', 'cimetropium', 'Cimetropium (Bromide)', '51598-60-8']	358.201285	1.7881899999999995	positive	mcebio	pluskal_mce_1D3_J11_id
KSTJOICDZAFYTD-UHFFFAOYSA-N	KSTJOICDZAFYTD	Nc1nc(=O)n2ccnc2[nH]1	Nc1nc(=O)n2ccnc2[nH]1	67410-64-4	['67410-64-4', '5-Aza-7-deazaguanine', '2-Aminoimidazo[1,2-a][1,3,5]triazin-4(1H)-one', '662ZVV7ADX', '2-Amino-1H-imidazo(1,2-a)(1,3,5)triazin-4-one', '2-amino-3H-imidazo[1,2-a][1,3,5]triazin-4-one', '2-Aminoimidazo(1,2-a)-1,3,5-triazin-4(3H)-one', '2-Amino-1H,4H-imidazo(1,2-a)(1,3,5)triazin-4-one', 'Imidazo(1,2-a)-1,3,5-triazin-4(1H)-one, 2-amino-', 'Aminoimidazotriazinone I', '2-Amino-3H,4H-imidazo(1,2-a)(1,3,5)triazin-4-one', '2-amino-3H,4H-imidazo[1,2-a][1,3,5]triazin-4-one', '2-AMINO-1H-IMIDAZO[1,2-A][1,3,5]TRIAZIN-4-ONE', 'UNII-662ZVV7ADX', '2-Amino-imidazo[1,2-a]-1,3,5-triazin-4(3H)-one', 'SCHEMBL1033720', 'CHEMBL3275938', 'DTXSID30541537', 'MFCD20661701', 'AKOS022634627', 'AKOS027412029', '2-aminoimidazo[1,2-a]-s-triazin-4-one', 'MS-22854', '2-aminoimidazo[1,2-a]-s-triazine-4-one', 'HY-111627', 'CS-0088871', 'FT-0662357', '2-aminoimidazo[1,2-a]-1,3,5-triazin-4(8h)-one', '2-Amino-imidazo[1,2-a]-1,3,5-triazine-4(8H)-one', 'Q61876713', '2-AMINO-8H-IMIDAZO[1,2-A][1,3,5]TRIAZIN-4-ONE', '67410-64-4', '5-Aza-7-deazaguanine', '67410-64-4']	151.04941	-0.6951300000000002	both	mcebio	pluskal_mce_1D3_J11_id
JSDXOWVAHXDYCU-VXSYNFHWSA-N	JSDXOWVAHXDYCU	COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21	CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21	Cefminox	['Cefminox', '84305-41-9', 'Cefminox [INN]', 'MT 141', 'cefminox sodium', 'CMNX', 'Mt-141', '75481-73-1', 'Cefminox (INN)', 'PW08Y13465', '(6R,7S)-7-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((2S)-2-amino-2-carboxyethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R,7S)-', 'Cefminoxum', 'Cefminoxum [Latin]', 'CCRIS 5270', 'NCGC00181749-01', 'UNII-PW08Y13465', 'CEFMINOX [MI]', 'CEFMINOX [WHO-DD]', 'MT-141 FREE ACID', 'SCHEMBL49565', '(6R,7S)-7-[[2-[(2S)-2-amino-3-hydroxy-3-oxopropyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((2-amino-2-carboxyethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7alpha,7(S*)))-', 'CHEMBL1276342', 'GTPL12255', 'CHEBI:135817', 'DTXSID301016174', 'AKOS015895987', 'DB09062', 'NS00011867', 'D07642', 'Q5057239', '(6R,7S)-7-(2-(((S)-2-Amino-2-carboxyethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-7-(2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(7S)-7-(2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((((2-AMINO-2-CARBOXYETHYL)THIO)ACETYL)AMINO)-7-METHOXY-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, (6R-(6.ALPHA.,7.ALPHA.,7(S*)))-', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((2-(((2S)-2-AMINO-2-CARBOXYETHYL)THIO)ACETYL)AMINO)-7-METHOXY-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, (6R,7S)-', '75498-96-3', 'Cefminox (sodium)', 'Meicelin', 'Antibiotic MT-141', 'Alteporina', 'Tencef', '92636-39-0', 'sodium;(6R,7S)-7-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'YNM4DBJ3N8', 'Cefminox sodium [JAN]', 'UNII-YNM4DBJ3N8', 'Cefminox,(S)', 'sodium (6R,7S)-7-(2-((S)-2-amino-2-carboxyethylthio)acetamido)-7-methoxy-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Meicelin, MT-141', 'CHEBI:31371', 'CCG-269966', 'HY-128932', 'CS-0083195', 'D82147', 'Q27294610', '(6R-(6-,7-))-7-((((2-Amino-2-carboxyethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid monosodium salt', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((2-amino-2-carboxyethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, monosodium salt, (6R-(6-alpha,7-alpha))-', 'Sodium (6R,7S)-7-(2-(((S)-2-amino-2-carboxyethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium (6R,7S)-7-(2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium(6R,7S)-7-(2-(((S)-2-amino-2-carboxyethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Cefminox', 'Cefminox (sodium)', '75498-96-3']	519.066459	-1.948009999999997	both	mcebio	pluskal_mce_1D3_J11_id
YPZRWBKMTBYPTK-BJDJZHNGSA-N	YPZRWBKMTBYPTK	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	oxiglutatione	"['oxiglutatione', 'glutathione disulfide', '27025-41-8', 'GSSG', 'Glutathione disulphide', 'Oxigluthione', 'Glutathione-ssg', 'Glutathone disulfide', 'L(-)-Glutathione', 'Bi(glutathion-S-yl)', 'Oxiglutatione [INN]', 'Oxiglutationum [INN-Latin]', 'Oxiglutationa [INN-Spanish]', 'CCRIS 780', 'Glutathiol', 'Bis(gamma-glutamyl-L-cysteinylglycine) disulfide', ""Glutamine, N,N'-(dithiobis(1-((carboxymethyl)carbamoyl)ethylene))di-, L-"", 'N-(N-gamma-Glutamyl-cysteinyl)glycine-(2,2)-disulfide', 'ULW86O013H', ""Glycine, L-gamma-glutamyl-L-cysteinyl-, (2,2')-disulfide"", 'DTXSID5048972', 'CHEBI:17858', 'glutathione ox', 'MFCD00063106', ""N,N'-(Dithiobis((R)-1-((carboxymethyl)carbamoyl)ethylene))di-L-glutamine"", 'Oxiglutationa', 'Oxiglutationum', '(2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid', ""(2S,2'S)-5,5'-(((2R,2'R)-disulfanediylbis(1-((carboxymethyl)amino)-1-oxopropane-3,2-diyl))bis(azanediyl))bis(2-amino-5-oxopentanoic acid)"", 'GDS', 'EINECS 248-170-7', 'Glutathione-S-S-glutathione', 'UNII-ULW86O013H', 'Navstel', 'ox. glutathione', 'Glutathione (TN)', 'NCGC00164484-02', 'oxidised glutathione', 'Sleep-promoting factor B', 'Oxiglutatione (JAN/INN)', 'bmse000170', 'bmse000806', 'bmse000906', 'OXIGLUTATIONE [JAN]', 'CHEMBL1372', 'GLUTATHIONE, DISULFIDE', 'L-Glutathione oxidised, 90%', 'L-Glutathione oxidised, 95%', 'L-Glutathione oxidised, 98%', 'SCHEMBL138746', 'OXIGLUTATIONE [WHO-DD]', 'GTPL6835', 'DTXCID8028898', 'BDBM225231', 'GLUTATHIONE DISULFIDE [MI]', 'OXIGLUTATIONE [ORANGE BOOK]', '(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid', 'HY-D0844', 'Tox21_113423', 's3743', 'AKOS015902226', 'BCP9000564', 'CCG-270238', 'CS-8140', 'DB03310', 'NCGC00142600-01', 'NCGC00142600-03', ""(2S,2'S)-5,5'-(2R,2'R)-3,3'-disulfanediylbis(1-(carboxymethylamino)-1-oxopropane-3,2-diyl)bis(azanediyl)bis(2-amino-5-oxopentanoic acid)"", '4-{N-[(1R)-2-({(2R)-2-((4S)-4-amino-4-carboxybutanoylamino)-2-[N-(carboxymethy l)carbamoyl]ethyl}disulfanyl)-1-[N-(carboxymethyl)carbamoyl]ethyl]carbamoyl}(2 S)-2-aminobutanoic acid', 'AC-37033', 'AS-14770', 'GLUTATHIONE DISULFIDE [ORANGE BOOK]', 'SBI-0207031.P001', 'CAS-27025-41-8', 'NS00014868', 'L-gamma-glutamyl-L-cysteinyl-glycine disulfide', 'C00127', 'D00031', 'F20504', 'EN300-7372307', 'A877046', 'Q3324838', '(gamma-Glu-Cys-Gly) (gamma-Glu-Cys-Gly) [Disulfide bridge: 2a-2b]', ""Glycine, L-.gamma.-glutamyl-L-cysteinyl-, bimol. (2->2')-disulfide"", ""Glycine, L-g-glutamyl-L-cysteinyl-, bimol. (2~2')-disulfide (9CI)"", ""Glycine, L-gamma-glutamyl-L-cysteinyl-, bimol. (2.fwdarw.2')-disulfide"", ""Glutamine, N,N'-[dithiobis[1-[(carboxymethyl)carbamoyl]ethylene]]di- (7CI)"", ""Glutamine, N,N'-[dithiobis[1-[(carboxymethyl)carbamoyl]ethylene]]di-, L- (8CI)"", '(2S)-2-amino-5-[[(1R)-1-[[[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-keto-ethyl]amino]-5-keto-valeric acid', '(2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate', '(2S)-2-azanyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]disulfanyl]-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid', ""(2S,2'S)-5,5'-(((2R,2'R)-disulfanediylbis(1-((carboxymethyl)amino)-1-oxopropane-3,2-diyl))bis(azanediyl))bis(2-amino-5-oxopentanoicacid)"", ""(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)"", ""(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid) (non-preferred name)"", '2-AMINO-5-((1-((CARBOXYMETHYL)AMINO)-3-MERCAPTO-1-OXOPROPAN-2-YL)AMINO)-5-OXOPENTANOIC ACID', '4-{N-[(1R)-2-({(2R)-2-((4S)-4-Amino-4-carboxybutanoylamino)-2-[N-(carboxymethyl)carbamoyl]ethyl}disulfanyl)-1-[N-(carboxymethyl)carbamoyl]ethyl]carbamoyl}(2S)-2-aminobutanoic acid', ""S,S'-Ethylenebis(glutathione)"", '121-24-4', '(gam.-Glu-Cys-Gly)2', 'Glutathione (1S, 2R)-Isomer', ""N,N'-[Dithiobis[1-[(carboxymethyl)carbamoyl]ethylene]]diglutamine"", 'Glutathione oxidized', 'L-Glutathione oxidized; GSSG', 'oxiglutatione', 'Glutathione oxidized', '27025-41-8']"	612.151962	-3.8768	negative	mcebio	pluskal_mce_1D3_J11_id
DGMKFQYCZXERLX-UHFFFAOYSA-N	DGMKFQYCZXERLX	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1	proglumide	['proglumide', '6620-60-6', '4-benzamido-5-(dipropylamino)-5-oxopentanoic acid', 'Binoside', 'Xylamide', 'dl-proglumide', 'Nulsa', 'Gastrotopic', 'Midelid', 'Ulcutin', 'Milid', 'Xyde', 'Proglumidum', 'Proglumida', 'Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-', 'Promid', 'W-5219', '(+-)-4-Benzamido-N,N-dipropylglutaramic acid', 'CR-242', 'NSC-757841', 'Glutaramic acid, 4-benzamido-N,N-dipropyl-, DL-', 'Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-, (+-)-', '4-(benzoylamino)-5-(dipropylamino)-5-oxopentanoic acid', 'CHEMBL316561', 'EPL8W5565D', 'DTXSID7023516', 'CHEBI:32058', 'Milide', 'DTXCID003516', 'Proglumidum [INN-Latin]', 'Proglumida [INN-Spanish]', 'Promide (parasympatholytic)', 'CR 242', 'Xylamide (gastroprotective agent)', 'SR-01000002970', 'EINECS 229-567-4', '242 DL', 'W 5219', 'BRN 4151696', 'UNII-EPL8W5565D', 'racemic proglumide', '(RS)-proglumide', 'Proglumide,(S)', 'Proglumide [USAN:INN:BAN:JAN]', 'NCGC00016676-01', '(+-)-proglumide', 'Prestwick_602', 'CAS-6620-60-6', 'Nulsa (TN)', 'Spectrum_001332', 'PROGLUMIDE [MI]', 'DL-4-benzamido-N,N-dipropylglutaramic acid', 'PROGLUMIDE [INN]', 'PROGLUMIDE [JAN]', 'Prestwick0_000240', 'Prestwick1_000240', 'Prestwick2_000240', 'Prestwick3_000240', 'Spectrum2_001406', 'Spectrum3_001444', 'Spectrum4_000425', 'Spectrum5_001591', 'PROGLUMIDE [USAN]', 'PROGLUMIDE [MART.]', '(+/-)-4-Benzamido-N,N-dipropylglutaramic acid', 'PROGLUMIDE [WHO-DD]', 'Lopac0_000832', 'SCHEMBL93339', 'BSPBio_000319', 'BSPBio_002907', 'GTPL893', 'KBioGR_000750', 'KBioSS_001812', 'MLS002154246', 'DivK1c_000684', 'SPECTRUM1501119', 'SPBio_001452', 'SPBio_002240', 'AMY374', 'BPBio1_000351', 'Proglumide (JP17/USAN/INN)', 'SCHEMBL19994752', 'CHEBI:76266', 'HMS502C06', 'KBio1_000684', 'KBio2_001812', 'KBio2_004380', 'KBio2_006948', 'KBio3_002407', 'NINDS_000684', 'HMS1568P21', 'HMS1921F19', 'HMS2092D13', 'HMS2095P21', 'HMS2235B24', 'HMS3262H05', 'HMS3369D14', 'HMS3712P21', 'Pharmakon1600-01501119', 'HY-B1330', 'Tox21_110557', 'Tox21_500832', 'BDBM50014888', 'CCG-39024', 'MFCD00055071', 'NSC757841', 'AKOS015895810', 'Tox21_110557_1', 'AC-1274', 'CS-8029', 'DB13431', 'KS-1212', 'LP00832', 'NSC 757841', 'SDCCGSBI-0050809.P004', '4-Benzamido-N,N-dipropylglutaramic acid', 'IDI1_000684', 'N2-Benzoyl-N,N-dipropyl-alpha-glutamine', 'NCGC00015623-03', 'NCGC00015623-04', 'NCGC00015623-05', 'NCGC00015623-06', 'NCGC00015623-07', 'NCGC00015623-10', 'NCGC00015623-14', 'NCGC00094163-01', 'NCGC00094163-02', 'NCGC00094163-03', 'NCGC00094163-04', 'NCGC00261517-01', '24485-90-3', 'BP166197', 'SMR001233513', 'SBI-0050809.P003', 'N(2)-benzoyl-N,N-dipropyl-alpha-glutamine', 'AB00052206', 'EU-0100832', 'M-001', 'NS00004778', 'N2-(phenylcarbonyl)-N,N-dipropyl-a-glutamine', '4-Benzoylamino-4-dipropylcarbamoyl-butyric acid', 'D01818', 'G12126', 'rac-N(2)-benzoyl-N,N-dipropyl-alpha-glutamine', 'AB00052206_08', '4-Benzoylamino-5-dipropylamino-5-oxopentanoic acid', 'N~2~-(phenylcarbonyl)-N,N-dipropyl-alpha-glutamine', 'Q7248362', 'SR-01000002970-2', 'SR-01000002970-4', 'SR-01000002970-7', 'W-104770', 'BRD-A44863528-001-05-8', 'BRD-A44863528-001-08-2', '4-(Benzoylamino)-5-(dipropylamino)-5-oxo-pentanoic Acid', 'PENTANOIC ACID, 4-(BENZOYLAMINO)-5-(DIPROPYLAMINO)-5-OXO-, (+/-)-', 'Progumide', 'FT-0654938', '4-(Benzoylamino)-5-(dipropylamino)-5-oxovaleric acid', '99247-33-3', 'Proglumide (sodium)', 'Proglumide sodium salt', 'Proglumide sodium', 'Proglumide,sodium salt', 'MLS000069382', 'sodium;4-benzamido-5-(dipropylamino)-5-oxopentanoate', 'SMR000058765', 'sodium 4-benzamido-5-(dipropylamino)-5-oxopentanoate', '4-(Benzoylamino)-5-(dipropylamino)-5-oxopentanoicacidsodiumsalt', 'dl-4-Benzamido-N,N-dipropylglutaramic acid sodium salt', 'Glutaramic acid, 4-benzamido-N,N-dipropyl-, sodium salt, dl-', 'Opera_ID_1870', 'Pentanoic acid, 4-(Benzoylamino)-5-(dipropylamino)-5-oxo-, monosodium salt, (+-)-', 'CHEMBL1345380', 'DTXSID50912821', 'HMS2234D22', 'HMS3369I05', 'ZDA24733', 'AKOS024456624', 'HY-103354', 'CS-0027711', 'FT-0727740', 'Q-201625', 'sodium4-benzamido-5-(dipropylamino)-5-oxopentanoate', '4-(Benzoylamino)-5-(dipropylamino)-5-oxopentanoic acid sodium salt', '4-BENZOYLAMINO-5-DIPROPYLAMINO-5-OXOPENTANOIC ACID SODIUM SALT', 'proglumide', 'Proglumide (sodium)', '99247-33-3']	334.189257	2.24369	both	mcebio	pluskal_mce_1D3_J11_id
FBTSQILOGYXGMD-LURJTMIESA-N	FBTSQILOGYXGMD	NC(Cc1cc([N+](=O)[O-])c(O)cc1)C(=O)O	N[C@@H](Cc1cc([N+](=O)[O-])c(O)cc1)C(=O)O	3-Nitro-L-tyrosine	['3-Nitro-L-tyrosine', '621-44-3', 'H-Tyr(3-NO2)-OH', '3-Nitrotyrosine', 'L-3-Nitrotyrosine', 'L-Tyrosine, 3-nitro-', 'Meta-Nitro-Tyrosine', 'Tyrosine, 3-nitro-', 'Tyrosine, 3-nitro-, L-', '(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid', '(S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid', 'CHEBI:44454', '7COY1HA6HK', 'MFCD00007123', '3-Mononitrotyrosine', 'H-3-Nitro-Tyr-OH', 'CCRIS 3566', 'EINECS 210-688-6', 'UNII-7COY1HA6HK', 'NSC 37413', 'H-4-Hydroxy-3-nitro-Phe-OH', 'm-Nitrotyrosine', 'AI3-63160', '5-Nitrotyrosine', 'NSC-37413', 'NIY', 'NITRATED TYROSINE', 'Epitope ID:140785', 'SCHEMBL38175', '3-Nitro-L-tyrosine crystalline', 'CHEMBL1234745', '3-Nitro-L-tyrosine, crystalline', 'DTXSID80863216', 'HMS3649O18', 's6345', 'AKOS016843278', 'AM83588', 'DB03867', 'AS-11796', 'DB-257600', 'HY-113248', 'CS-0059410', 'N0905', 'NS00042745', 'D82342', 'M03246', 'N-8200', 'N-8201', 'Q412383', 'SR-01000946631', 'J-300290', 'J-300437', 'SR-01000946631-1', 'Z1889995474', 'CFEB46F1-5358-4772-99C8-987C38E5326D', '3-Nitro-L-tyrosine', '3-Nitro-L-tyrosine', '621-44-3']	226.058971	-0.6429300000000002	both	mcebio	pluskal_mce_1D3_J11_id
CKLJMWTZIZZHCS-UWTATZPHSA-N	CKLJMWTZIZZHCS	NC(CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O	D-Aspartic acid	['D-Aspartic acid', '1783-96-6', '(R)-2-aminosuccinic acid', 'D-Aspartate', '(-)-Aspartic acid', 'H-D-Asp-OH', '(2R)-2-aminobutanedioic acid', '(R)-Aspartic acid', 'D-(-)-Aspartic acid', 'Aspartic acid D-form', 'Aspartic acid, D-', 'NSC 97922', '(R)-(-)-Aminosuccinic acid', 'D-Asparaginsaeure', 'BRN 1723529', 'Tocris-0213', 'MFCD00063081', 'C4H7NO4', '4SR0Q8YD1X', '(R)-2-aminobutanedioic acid', 'CHEMBL29757', 'DTXSID2045650', 'CHEBI:17364', 'NCGC00024498-02', '(2R)-2-aminobutanedioate', 'D-Aminosuccinic acid', '[3H]-D-aspartate', '[3H]D-aspartic acid', '1-Amino-1,2-carboxyethane', '[3H]-D-aspartic acid', '4-04-00-02998 (Beilstein Handbook Reference)', 'EINECS 217-234-6', 'UNII-4SR0Q8YD1X', 'delta-aspartate', 'NSC-97922', 'D-Asparaginic Acid', 'delta-aspartic acid', 'D-Asp', 'delta-asparaginsaeure', 'Lopac-alpha-9256', '[3h]-d-asp', '(R)-Aminosuccinic Acid', '(R)-2-aminosuccinicacid', '(R)-2-Aminobutanedioate', 'Guanosine-5-Monophosphate', 'Lopac-A-9256', 'delta-(-)-Aspartic acid', 'Biomol-NT_000167', 'bmse000273', 'D-ASPARTIC ACID [MI]', 'SCHEMBL145539', 'BPBio1_001126', 'GTPL4698', 'GTPL6511', 'DTXCID0025650', 'BDBM31174', 'D-ASPARTIC ACID [WHO-DD]', 'Tox21_110904', 'HB0230', 'PDSP1_001545', 'PDSP2_001529', 's5129', 'AKOS015854091', 'DB02655', 'D-Aspartic acid, ReagentPlus(R), 99%', 'NCGC00015104-01', 'NCGC00024498-01', 'NCGC00024498-03', 'NCGC00024498-04', 'AC-22382', 'AS-12792', 'BP-12717', 'HY-42068', 'SY009812', 'CAS-1783-96-6', 'A0545', 'AM20090057', 'CS-0020434', 'NS00074115', 'EN300-67412', 'A-9180', 'C00402', 'D-Aspartic acid, Vetec(TM) reagent grade, 99%', 'A812365', 'SR-01000597731', 'SR-01000597731-1', 'Q27076990', '0BBACB33-ED80-42B3-9F05-75E0E3E41D6D', 'F1905-7153', 'Z1079451886', '27881-01-2', 'Aminosuccinic acid', 'd(-)-aspartic acid', 'd-aspartic-acid', 'aspartic acid d-', 'D-2-Aminobutanedioic acid', '(r)-2-amino-succinic acid', 'ACT03145', '(r)-2-aminosuccinic acid 1783-96-6', '(R)-Aspartic acid; D-(-)-Aspartic acid', 'D-Aspartic acid', '(-)-Aspartic acid', '1783-96-6']	133.037508	-1.127	both	mcebio	pluskal_mce_1D3_J11_id
SERLAGPUMNYUCK-BLEZHGCXSA-N	SERLAGPUMNYUCK	OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O	OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Isomalt	['Isomalt', '64519-82-0', 'DTXSID8020753', '(3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol', '(3R,4R,5R)-6-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,4,5-pentaol', '6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol', 'glucosylsorbitol', '1,6-GPS', 'C-isomaltidex', 'MFCD00083636', 'INS NO.953', 'SCHEMBL1781066', 'CHEMBL2104398', 'DTXCID30819960', 'INS-953', 'CHEBI:140428', 'CHEBI:192266', 'SERLAGPUMNYUCK-BLEZHGCXSA-N', 'BAY I 3930', 'BAY-I-3930', 'Tox21_200914', 'C12H24O11', 's4441', 'AKOS027381801', 'NCGC00258468-01', 'D-Glucitol, 6-O-a-D-glucopyranosyl-, mixt. with1-O-a-D-glucopyranosyl-D-mannitolOTHER CA INDEX NAMES:D-Mannitol, 1-O-a-D-glucopyranosyl-, mixt. contg.', 'DS-13958', 'CAS-64519-82-0', 'E-953', 'NS00013780', 'EN300-22246339', '(2xi)-6-O-alpha-D-glucopyranosyl-D-arabino-hexitol', 'Z2737384431', 'A4017F7C-EDDD-4444-9BE5-110558E41162', 'D-arabino-Hexitol, 6-O-.alpha.-D-glucopyranosyl-, (2.epsilon.)-', '(3R,4R,5R)-6-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,4,5-pentol', '(3R,4R,5R)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol', '1-O-alpha-D-Glucopyranosyl-D-mannitol', 'Palatinitol', 'Isomalt', 'Isomalt', '64519-82-0']	344.131862	-5.761199999999992	both	mcebio	pluskal_mce_1D3_J11_id
PAEBIVWUMLRPSK-IDTAVKCVSA-N	PAEBIVWUMLRPSK	CSCCNc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)C(O)C3O)c2nc(SCCC(F)(F)F)n1	CSCCNc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2nc(SCCC(F)(F)F)n1	Cangrelor	"['Cangrelor', '163706-06-7', 'Kengreal', 'AR-C69931XX', 'Cangrelor free acid', 'UNII-6AQ1Y404U7', '6AQ1Y404U7', 'ARL69931', 'CHEMBL334966', 'CHEBI:90841', 'HSDB 8489', 'DTXSID90167651', '163706-06-7 (free acid)', 'AR-C 69931', '(dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)methyl)phosphonic acid', ""(Dichloromethylene)diphosphonic N-(2-(methylsulfanyl)ethyl)-2-((3,3,3-trifluoropropyl)sulfanyl-5'-adenylic monoanhydride"", '[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid', 'Cangrelor; Kengreal', ""5'-Adenylic acid, N-(2-(methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-, monoanhydride with (dichloromethylene)bis(phosphonic acid)"", ""5'-ADENYLICACID, N-(2-(METHYLTHIO)ETHYL)-2-((3,3,3-TRIFLUOROPROPYL)THIO)-, MONOANHYDRIDE WITH (DICHLOROMETHYLENE)BIS(PHOSPHONIC ACID)"", ""5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine"", 'cangrelorum', 'Cangrelor [USAN:INN:BAN]', '(dichloro-((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)oxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)methyl)phosphonic acid', ""5'-O-((((dichloro(phosphono)methyl)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)-N-(2-(methylsulfanyl)ethyl)-2-((3,3,3-trifluoropropyl)sulfanyl)adenosine"", 'CANGRELOR [INN]', 'CANGRELOR [MI]', 'Cangrelor (USAN/INN)', 'CANGRELOR [USAN]', 'CANGRELOR [WHO-DD]', 'GTPL1776', 'SCHEMBL6113860', 'CANGRELOR [ORANGE BOOK]', 'DTXCID8090142', 'ARL 69931MX', 'B01AC25', 'PAEBIVWUMLRPSK-IDTAVKCVSA-N', 'BDBM50118225', 'AM85616', 'DB06441', 'NCGC00480787-02', ""5'-Adenylicacid,N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-,anhydridewithP,P'-(dichloromethylene)bis[phosphonicacid](1:1)"", 'AC-28809', 'HY-19638', ""N(6)-(2-methylthioethyl)-2-(3,3,3-trifluoropropylthio)-5'-adenylic acid monoanhydride with dichloromethylenebis(phosphonic acid)"", 'CS-0016143', 'D03359', 'EN300-19634462', 'Q3655338', '[dichloro({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl})methyl]phosphonic acid', 'AR-C-69931MX', 'MFCD09837758', '163706-36-3', 'Cangrelor (tetrasodium)', 'HY-19638A', 'CS-0020168', 'Cangrelor', 'Cangrelor (tetrasodium)', '163706-36-3']"	774.948313	1.93346	missing	mcebio	pluskal_mce_1D3_J11_id
GSXOAOHZAIYLCY-HSUXUTPPSA-N	GSXOAOHZAIYLCY	O=C(CO)C(O)C(O)C(O)COP(=O)(O)O	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	fructose-6-phosphate	['fructose-6-phosphate', 'Fructose 6-Phosphate', 'D-fructose-6-phosphate', '643-13-0', 'D-fructose 6-(dihydrogen phosphate)', 'fructose-6P', 'fructose-6-P', 'D-fructose-6-P', 'fru-6-P', '6814-87-5', 'Fructose 6-(dihydrogen phosphate)', '[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate', 'Fructose, 6-(dihydrogen phosphate)', '2012QM764Y', 'D-fructose-6P', 'F6R', 'D-Fructose 6-phosphorate', '6-O-phosphono-D-fructose', 'SCHEMBL8230', 'UNII-2012QM764Y', 'CHEBI:15946', 'DTXSID80904350', 'GSXOAOHZAIYLCY-HSUXUTPPSA-N', 'FRUCTOSE-6-PHOSPHATE [MI]', 'EINECS 211-395-6', 'DB04493', 'HY-113407', 'CS-0059357', 'NS00073036', 'D-Fructose, 6-(dihydrogen phosphate) (9CI)', 'FRUCTOSE, 6-(DIHYDROGEN PHOSPHATE), D-', 'Fructose, 6-(dihydrogen phosphate), D- (8CI)', 'Q32039197', 'A11865AF-7AEE-49E2-AC87-1C29398404B3', '{[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl]oxy}phosphonic acid', '[2,3,4-trihydroxy-2-(hydroxymethyl)tetrahydrofuran-5-yl] methoxyphosphonic acid', 'Fructose 6-phosphoric acid', 'WURCS=2.0/1,1,0/[hO122h_6*OPO/3O/3=O]/1/', '26177-86-6', 'D-Fructose-6-phosphate (disodium) salt', 'HY-113407A', 'CS-0102478', 'fructose-6-phosphate', 'D-Fructose-6-phosphate (disodium) salt', '26177-86-6']	260.029719	-3.2602	negative	mcebio	pluskal_mce_1D3_J12_id
YKQOSKADJPQZHB-QNPLFGSASA-N	YKQOSKADJPQZHB	CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O	CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O	colistin	['colistin', '1066-17-7', 'N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methylheptanamide', 'Colobreathe', 'Promixin', 'Colistin,(S)', 'CHEMBL499783', 'SCHEMBL1979092', 'GTPL10794', 'YKQOSKADJPQZHB-QNPLFGSASA-N', 'NS00006868', 'AB01566924_01', 'Q418946', 'SR-01000872582', 'SR-01000872582-1', 'N-[(1S)-3-amino-1-[[(1S,2R)-1-[[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]-5-methyl-heptanamide', 'N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-5-methylheptanamide', 'Colistin  sulfate, >19000 IU/mg', '1264-72-8', 'Colistin (sulfate)', 'CHEMBL4303375', 'HMS3713B13', 'HY-A0089', 'Colistin sulfate (1066-17-7 free base)', 'Q-200889', 'Polymyxin E Sulfate', 'colistin', 'Colistin (sulfate)', '1264-72-8']	1154.749927	-5.8314999999999975	negative	mcebio	pluskal_mce_1D3_J12_id
PJDFLNIOAUIZSL-UHFFFAOYSA-N	PJDFLNIOAUIZSL	C=CC(N)CCC(=O)O	C=CC(N)CCC(=O)O	vigabatrin	['vigabatrin', '4-aminohex-5-enoic acid', '60643-86-9', 'Sabril', '68506-86-5', '4-Amino-5-hexenoic acid', 'gamma-Vinyl GABA', 'Vigabatrine', '5-Hexenoic acid, 4-amino-', 'gamma-Vinyl-GABA', 'gamma Vinyl GABA', 'Vigabatrinum', 'MDL-71754', '4-Aminohexenoic acid', 'gamma-Vinyl-gamma-Aminobutyric Acid', 'RMI-71754', 'C6H11NO2', 'CPP-109', 'GVG', 'MDL 71,754', 'CPP109', '(+/-)-Vigabatrin', 'VINYL GAMMA-AMINOBUTYRIC ACID', 'GR120KRT6K', '(+/-)-gamma-Vinyl GABA', '(+/-)-gamma-Vinyl-GABA', 'CHEMBL89598', 'DTXSID4041153', 'CHEBI:63638', 'Vigabatrine [French]', 'Vigabatrinum [Latin]', '(+/-)-4-aminohex-5-enoic acid', 'Vigabatrina [Spanish]', 'MFCD00274577', 'NCGC00016087-06', 'Vigabatrina', 'Sabrilex', 'Sabril (TN)', 'Vigabatrin [USAN:INN:BAN]', 'RMI-71890', 'MDL 71754', 'RMI 71754', '4-aminohex-5-enoic acid/S(+)-Gamma-VIGABATRIN', 'Hexenoic acid, 4-amino', 'SR-01000075653', 'UNII-GR120KRT6K', '(+-)-gamma-Vinyl GABA', '4-Amino-hex-5-enoic acid', 'Kigabeq', 'rac-Vigabatrin', 'MFCD00274076', '(1)-4-Aminohex-5-enoic acid', 'CPP 109', '(R,S)-4-Amino-5-hexenoic acid', 'Vigabatrin [INN]', 'Prestwick_837', '-Vinyl-GABA', 'EINECS 270-929-6', '.gamma.-vinyl GABA', '.gamma.-Vinyl-GABA', 'Spectrum_000368', '4-amino-5-hexenoicacid', 'SpecPlus_000664', 'VIGABATRIN [MI]', '(y)-gamma-Vinyl GABA', 'VIGABATRIN [JAN]', 'Prestwick0_000501', 'Prestwick1_000501', 'Prestwick2_000501', 'Prestwick3_000501', 'Spectrum3_001825', 'VIGABATRIN [USAN]', '(?)-gamma-Vinyl GABA', 'VIGABATRIN [VANDF]', 'Biomol-NT_000247', 'V 8261', 'VIGABATRIN [MART.]', 'VIGABATRIN [USP-RS]', 'VIGABATRIN [WHO-DD]', 'Lopac0_001277', 'M071754', 'SCHEMBL26714', 'BSPBio_000421', 'BSPBio_003469', 'KBioSS_000848', 'Vigabatrin (JAN/USP/INN)', '(A+/-)-gamma-Vinyl GABA', 'DivK1c_006760', 'SPECTRUM1502036', '(+/-)-?-Vinyl GABA', 'SPBio_002342', '(+/-)-4-Aminohexenoic acid', 'BPBio1_000465', 'BPBio1_000925', 'GTPL4821', 'DTXCID2021153', 'VIGABATRIN [ORANGE BOOK]', 'Vinyl .gamma.-aminobutyric Acid', 'HSDB 8395', 'KBio1_001704', 'KBio2_000848', 'KBio2_003416', 'KBio2_005984', 'KBio3_002973', 'VIGABATRIN, (+/-)-', 'AMY6474', 'VIGABATRIN [EP MONOGRAPH]', 'S(+)-4-AMINOHEXENOICACID', 'HMS1569F03', 'HMS2094M21', 'HMS2096F03', 'HMS3263P16', 'VIGABATRIN [USP MONOGRAPH]', 'BCP16220', 'Tox21_110301', 'Tox21_501277', 'BDBM50118886', 'HB0868', 'AKOS015854596', 'CCG-205350', 'CS-0791', 'DB01080', 'LP01277', 'SDCCGSBI-0051243.P004', '.gamma.-Vinyl-.gamma.-aminobutyric acid', 'NCGC00016087-03', 'NCGC00016087-04', 'NCGC00016087-05', 'NCGC00016087-07', 'NCGC00016087-08', 'NCGC00016087-09', 'NCGC00016087-11', 'NCGC00016087-22', 'NCGC00024802-02', 'NCGC00024802-03', 'NCGC00024802-04', 'NCGC00024802-05', 'NCGC00024802-06', 'NCGC00261962-01', 'AS-11778', 'HY-15399', 'SY263247', 'SBI-0051243.P003', '( inverted question mark)-gamma-Vinyl GABA', 'CAS-68506-86-5', 'AB00053309', 'EU-0101277', 'FT-0675811', 'FT-0675812', 'FT-0700968', 'gamma-Vinyl GABA; 4-Amino-5-hexenoic acid', 'NS00000678', 'C07500', 'D00535', 'EN300-245587', 'AB00053309_04', 'A853593', 'Q421663', 'Q-201924', 'SR-01000075653-1', 'SR-01000075653-4', 'SR-01000075653-6', 'BRD-A07893380-001-01-6', 'Z1255431434', 'Vigabatrin, European Pharmacopoeia (EP) Reference Standard', 'Vigabatrin, United States Pharmacopeia (USP) Reference Standard', 'DB-117820', 'γ-Vinyl-GABA', 'vigabatrin', 'Vigabatrin', '68506-86-5']	129.078979	0.3645	positive	mcebio	pluskal_mce_1D3_J12_id
IOOWNWLVCOUUEX-WPRPVWTQSA-N	IOOWNWLVCOUUEX	O=C(O)CC1CCC(NC(=O)Cc2cccs2)B(O)O1	O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1	Vaborbactam	['Vaborbactam', '1360457-46-0', 'RPX7009', 'RPX-7009', 'Vaborbactam [INN]', '2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid', 'CHEMBL3317857', '1C75676F8V', '1,2-Oxaborinane-6-acetic acid, 2-hydroxy-3-((2-(2-thienyl)acetyl)amino)-, (3R,6S)-', '2-((3R,6S)-2-hydroxy-3-(2-(thiophen-2-yl)acetamido)-1,2-oxaborinan-6-yl)acetic acid', 'RPX 7009', 'UNII-1C75676F8V', '2-[(3R,6S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-1,2-oxaborinan-6-yl]acetic acid', 'VABORBACTAM [MI]', 'Vaborbactam. RPX7009', 'Vaborbactam (USAN/INN)', 'Vaborbactam [USAN:INN]', 'VABORBACTAM [USAN]', 'VABORBACTAM [WHO-DD]', 'SCHEMBL620289', 'GTPL10871', 'VABORBACTAM [ORANGE BOOK]', 'IOOWNWLVCOUUEX-WPRPVWTQSA-N', 'DTXSID901027690', 'Vabomere (vaborbactam + meropenem)', 'EX-A2589', 'BDBM50089084', 'MFCD28502176', 'VABOMERE COMPONENT VABORBACTAM', 'AKOS032961376', 'CARBAVANCE COMPONENT VABORBACTAM', 'CS-6445', 'DB12107', 'compound 9f [PMID: 25782055]', 'NCGC00510003-01', '1575712-03-6', 'BV163750', 'HY-19930', 'MS-24261', 'VABORBACTAM COMPONENT OF CARBAVANCE', 'NS00073594', 'D10998', 'EN300-20818376', 'Q27252228', '{(3r,6s)-2-Hydroxy-3-[(Thiophen-2-Ylacetyl)amino]-1,2-Oxaborinan-6-Yl}acetic Acid', 'Vaborbactam', 'Vaborbactam', '1360457-46-0']	297.084224	0.3940899999999996	both	mcebio	pluskal_mce_1D3_J12_id
ZMCBYSBVJIMENC-UHFFFAOYSA-N	ZMCBYSBVJIMENC	CCOC(=O)c1cc(N)ccc1	CCOC(=O)c1cc(N)ccc1	Ethyl 3-aminobenzoate	['Ethyl 3-aminobenzoate', '582-33-2', '3-Aminobenzoic acid ethyl ester', '3-(Ethoxycarbonyl)aniline', 'm-Ethoxycarbonylaniline', 'ETHYL M-AMINOBENZOATE', 'Benzoic acid, 3-amino-, ethyl ester', 'ethyl3-aminobenzoate', 'm-Aminobenzoic acid, ethyl ester', 'm-Aminobenzoate', '3-Carbethoxyaniline', '3-Ethoxycarbonylbenzeneamine', 'Benzoic acid, m-amino-, ethyl ester', 'Metacaine', 'm-aminobenzoic acid ethyl ester', 'UNII-02591PHL19', 'CHEBI:81494', 'AI3-02743', '3-Amino-benzoic acid ethyl ester', 'EINECS 209-482-9', 'TRICAINE FREE BASE', 'NSC 39593', 'NSC-39593', '02591PHL19', 'DTXSID1044011', 'NSC39593', 'MFCD00007794', 'UNII-971ZM8IPK1', 'EINECS 212-956-8', 'MS 222', 'NSC 93790', 'NCGC00166020-01', 'm-carbethoxy aniline', 'ethyl-3-aminobenzoate', '3-ethoxycarbonylaniline', 'ethyl 3-amino-benzoate', 'ethyl-3-amino-benzoate', '3-aminobenzoic ethyl ester', 'TRICAINE [WHO-DD]', 'MLS004754472', 'Ethyl 3-aminobenzoate, 97%', 'SCHEMBL133366', 'CHEMBL1702228', 'DTXCID9024011', '(3-(Ethoxycarbonyl)phenyl)amine', 'm-amino benzoic acid ethyl ester', '3-amino benzoic acid ethyl ester', '3-aminobenzoic acid, ethyl ester', 'CS-B1378', 'AKOS000108601', 'AM83117', 'DB11552', 'AS-15538', 'META-AMINOBENZOIC ACID ETHYL ESTER', 'SMR002529953', 'SY006048', 'BB 0245099', 'FT-0615028', 'NS00033889', 'EN300-57148', 'C18090', '3-Aminobenzoic acid, ethyl ester, methanesulfonate', 'A831794', 'AN-584/40247085', 'W-105405', 'Q27155419', 'F0001-1520', 'InChI=1/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H', 'FG7', '3-Aminobenzoic acid ethyl', 'STK344228', 'DB-022256', '886-86-2', 'Tricaine (methanesulfonate)', 'Tricaine methanesulfonate', 'Ethyl 3-aminobenzoate methanesulfonate', 'Tricaine', 'Finquel', '3-Aminobenzoic acid ethyl ester methanesulfonate', 'Tricaine mesylate', 'MS-222', 'Ethyl m-aminobenzoate methanesulfonate', 'Tricaine mesilate', 'metacaine mesylate', '3-Aminobenzoic acid ethyl ester methanesulfonate salt', 'Ethyl 3-aminobenzoate methanesulfonic acid salt', 'MFCD00013176', 'TS-222', 'Ethyl 3-aminobenzoate, methanesulfonic acid salt', 'ethyl 3-aminobenzoate;methanesulfonic acid', 'DTXSID6022133', 'Tricaine methane sulfonate', 'Ethyl m-aminobenzoate, methanesulfonic acid salt', 'NSC-93790', 'BENZOIC ACID, 3-AMINO-, ETHYL ESTER, METHANESULFONATE', 'TS 222', 'Ethyl m-aminobenzoate methane sulfonate', 'DTXCID502133', '971ZM8IPK1', 'CAS-886-86-2', 'C10H15NO5S', 'Benzoic acid, 3-amino-, ethyl ester, methanesulfonate (1:1)', 'Ethyl 3-aminobenzoate methanesulfonate salt', 'metacaine methanesulfonate', 'TRICAINE [MI]', 'ETHYL 3-AMINOBENZOATE METHANESULPHONATE SALT', 'WLN: ZR CVO2 &WSQ1', 'CHEMBL3184210', 'CHEBI:131331', 'TRICAINE MESILATE [MART.]', 'HMS3885O19', 'ACT00276', 'BCP09224', 'NSC93790', 'Tox21_112290', 's3682', 'AKOS015852379', 'Tox21_112290_1', 'CCG-267065', 'CS-W012493', 'DS-4091', 'HY-W011777', 'NCGC00166020-03', 'SY033468', 'TRICAINE METHANESULFONATE [WHO-DD]', '3-(ethoxycarbonyl)anilinium methanesulfonate', 'Benzoic acid, ethyl ester, methanesulfonate', 'DB-057099', 'Ethyl 3-aminobenzoate methanesulfonate, 98%', 'FT-0615029', 'T0941', 'TRICAINE METHANESULFONATE [GREEN BOOK]', 'H11281', 'A842843', 'methanesulfonic acid--ethyl 3-aminobenzoate (1/1)', 'Q3533237', 'W-100390', 'Ethyl 3-aminobenzoate methanesulfonate salt, analytical standard', '3-Amino-benzoic acid ethyl ester; compound with methanesulfonic acid', 'Ethyl 3-aminobenzoate', 'Tricaine (methanesulfonate)', '886-86-2']	165.078979	1.01018	positive	mcebio	pluskal_mce_1D3_J12_id
SQKUFYLUXROIFM-UHFFFAOYSA-N	SQKUFYLUXROIFM	Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O	Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O	FODIPIR	"['FODIPIR', '118248-91-2', 'DPDP', 'P28BIW0UTB', '2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]acetic acid', ""Glycine, N,N'-1,2-ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)-"", 'Fodipir [USAN]', 'Fodipir [USAN:INN]', 'UNII-P28BIW0UTB', 'Fodipir (USAN/INN)', 'FODIPIR [INN]', 'SCHEMBL1004581', 'CHEMBL1208640', 'DTXSID1043960', 'BCP30370', 'NSC766818', 'AKOS040744240', 'NSC-766818', ""N,N'-1,2-Ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)glycin)"", 'HY-108869', 'CS-0031193', 'NS00002640', 'D04241', 'G12775', 'Q27286033', ""N,N'-1,2-ETHANEDIYLBIS(N-((3-HYDROXY-2-METHYL-5-((PHOSPHONOOXY)METHYL)-4-PYRIDINYL)METHYL)GLYCINE)"", ""N,N'-1,2-Ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)glycine); N,N'-Ethylenebis(N-((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl)methyl)glycine) 5,5'-bis(dihydrogen phosphate)"", ""N,N'-Ethylenebis(N-((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl)methyl)glycine) 5,5'-bis(dihydrogenphosphate)"", '140678-14-4', 'Mangafodipir (trisodium)', 'Mangafodipir trisodium', 'HY-B0993', 'CS-4487', 'FODIPIR', 'Mangafodipir (trisodium)', '140678-14-4']"	638.139025	-1.0564399999999976	both	mcebio	pluskal_mce_1D3_J12_id
JXOHGGNKMLTUBP-HSUXUTPPSA-N	JXOHGGNKMLTUBP	O=C(O)C1=CC(O)C(O)C(O)C1	O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1	shikimic acid	['shikimic acid', '138-59-0', 'shikimate', 'L-Shikimic acid', '(-)-Shikimic acid', '(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID', '1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)-', '(3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid', '(-)-Shikimate', '(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid', 'CCRIS 7681', 'HSDB 3537', '3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylic acid', 'Bracken fern toxic component', '106210-02-0', '29MS2WI2NU', 'ShikimicAcid', '1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))-', 'CHEMBL290345', 'HYDROTRIS(3-PHENYLPYRAZOL-1-YL)BORATE THALLIUM SALT', 'CHEBI:16119', '3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid', '(3R,4S,5R)-(-)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid', 'C7H10O5', '[3R-(3alpha,4alpha,5beta)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid', 'MFCD00066278', 'SMR001306700', 'SR-01000632403', 'EINECS 205-334-2', 'NSC 59257', 'UNII-29MS2WI2NU', 'Skikimate', 'Shicimic Acid', 'L-Shikimate', 'NSC-59257', '2aay', '4guj', 'VEROCHIC', 'Spectrum_001232', '1we2', '2aa9', 'SpecPlus_000488', 'Spectrum2_001508', 'Spectrum3_001541', 'Spectrum4_001853', 'Spectrum5_000386', '1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-', 'Shikimic acid, >=99%', 'bmse000114', 'EC 205-334-2', 'SHIKIMIC ACID [MI]', 'SCHEMBL43377', 'BSPBio_002982', 'KBioGR_002287', 'KBioSS_001712', 'SHIKIMIC ACID [HSDB]', 'SHIKIMIC ACID [IARC]', 'SHIKIMIC ACID [INCI]', 'MLS002207031', 'MLS004256600', 'DivK1c_006584', 'SPECTRUM1502256', 'L-(-)-SHIKIMIC ACID', 'SPBio_001555', 'MEGxp0_001939', 'DTXSID4032039', 'KBio1_001528', 'KBio2_001712', 'KBio2_004280', 'KBio2_006848', 'KBio3_002482', '(4S,3R,5R)-3,4,5-trihydroxycyclohex-1-enecarboxylic acid', 'Shikimic acid, analytical standard', 'HY-N0130', 'BDBM50281998', 'CCG-38884', 'AKOS004119897', 'AC-8010', 'SDCCGMLS-0066740.P001', 'SMP1_000326', 'NCGC00142601-01', 'NCGC00142601-02', '1ST40056', 'AS-13905', 'CS-0007856', 'NS00079355', 'C00493', 'EN300-208879', 'Q410830', 'Q-100148', 'SR-01000632403-1', 'SR-01000632403-4', 'SR-01000632403-5', '(-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid', 'Z1198149969', '(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylicacid', 'B1A53F8A-8664-405D-8370-A9785ADD2D0B', '(3r,4s,5r)-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid', '(3R,4S,5R)-(-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic Acid', '1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)- (9CI)', 'SHIKIMIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', '[3R-(3 alpha,4 alpha,5 beta)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid', '1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))', '1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))- (9CI)', 'Shikimic acid [3R-(3alpha,4alpha,5beta)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid', 'InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s', 'shikimic acid', 'Shikimic acid', '138-59-0']	174.052823	-1.5162000000000004	negative	mcebio	pluskal_mce_1D3_J12_id
KDXKERNSBIXSRK-YFKPBYRVSA-N	KDXKERNSBIXSRK	NCCCCC(N)C(=O)O	NCCCC[C@H](N)C(=O)O	L-lysine	['L-lysine', 'lysine', '56-87-1', 'lysine acid', 'h-Lys-oh', '(S)-Lysine', 'Aminutrin', '(2S)-2,6-diaminohexanoic acid', 'alpha-Lysine', 'L-(+)-Lysine', '(S)-2,6-Diaminohexanoic acid', 'Hydrolysin', 'Lysinum', '(S)-2,6-Diaminocaproic acid', '25104-18-1', 'Lysinum [Latin]', 'L-lys', 'Lisina [Spanish]', 'L-Norleucine, 6-amino-', 'lysin', 'Lysine, L-', '(S)-alpha,epsilon-Diaminocaproic acid', 'Lisina', 'LYS (IUPAC abbreviation)', 'Lysine [USAN:INN]', 'lys', 'CHEBI:18019', 'L-2,6-Diaminocaproic acid', 'lysina', '(+)-S-Lysine', 'Hexanoic acid, 2,6-diamino-, (S)-', 'BRN 1722531', 'HSDB 2108', 'a-Lysine', '2,6-Diaminohexanoic acid, (S)-', 'AI3-26523', 'L-Lysin', 'EINECS 200-294-2', 'UNII-K3Z4F929H6', 'DTXSID6023232', '6-ammonio-L-norleucine', 'K3Z4F929H6', '12798-06-0', 'DTXCID403232', 'L-Lysine base', 'Lysinum (Latin)', '4-04-00-02717 (Beilstein Handbook Reference)', 'MFCD00064433', 'LYSINE (II)', 'LYSINE [II]', 'LYSINE (MART.)', 'LYSINE [MART.]', 'L-LYSINE, MONOACETATE', '3H-Lysine', '2,6-diaminohexanoate', 'L-Lysine, labeled with tritium', '.alpha.-Lysine', '1ozv', '1yxd', '3h-l-lysine', '6-amino-Aminutrin', 'NCGC00164527-01', 'L-?Lysine', 'H-Lys', '(-)-lysine', '6-amino-L-Norleucine', 'Lysine (USAN/INN)', 'L-2,6-Diainohexanoate', 'L-2,6-Diaminocaproate', 'LYSINE [VANDF]', 'LYSINE [HSDB]', 'LYSINE [INCI]', 'LYSINE [USAN]', 'LYSINE [INN]', 'L-LYSINE [FHFI]', 'LYSINE [WHO-DD]', '(S)-a,e-Diaminocaproate', 'LYSINE [MI]', 'L-Lysine, >=97%', 'bmse000043', 'bmse000914', 'Epitope ID:136017', '(S)-2,6-Diaminohexanoate', 'L-2,6-Diainohexanoic acid', 'CHEMBL8085', 'GTPL724', '(S)-2,6-diamino-Hexanoate', '(S)-a,e-Diaminocaproic acid', 'L-Lysine, analytical standard', 'L-Lysine, >=98%, FG', '(S)-2,6-diamino-Hexanoic acid', 'B05XB03', 'L-Lysine, >=98% (TLC)', 'BDBM217367', '(2S)-2,6-Diamino-hexanoic acid', 'HY-N0469', 'L-H2N(CH2)4CH(NH2)COOH', 'Tox21_112158', 'Ethyl3,5-dichloro-4-propoxybenzoate', 's5630', '.alpha.,.epsilon.-Diaminocaproic acid', 'AKOS006239081', 'AKOS015855172', 'CCG-266180', 'CS-W019758', 'DB00123', 'CAS-56-87-1', 'NCGC00166296-02', '20166-34-1', 'AC-14492', 'AS-11733', 'TYROSINE IMPURITY B [EP IMPURITY]', '(S)-.alpha.,.epsilon.-Diaminocaproic acid', 'L-Lysine, crystallized, >=98.0% (NT)', 'AM20100376', 'L0129', 'L-Lysine, Vetec(TM) reagent grade, >=98%', 'A20652', 'C00047', 'D02304', 'G72513', 'A904498', 'A919375', 'J-521651', '(S)-2,6-Diaminocaproic acid;(S)-(+)-Lysine;Lysine', 'Q20816880', 'F0001-1472', '0013CD6B-1671-4369-B1BE-F531611E50C7', 'Ketporofen lysine', 'a,e-Diaminocaproic acid', 'ACT02654', 'L-lysine', 'L-Lysine', '56-87-1']	146.105528	-0.4726999999999995	positive	mcebio	pluskal_mce_1D3_J12_id
ADKDNDYYIZUVCZ-ZQNQAVPYSA-N	ADKDNDYYIZUVCZ	CC(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O)C(C)O	CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O	TB500	['TB500', '885340-08-9', 'UNII-QHK6Z47GTG', 'QHK6Z47GTG', 'TB-500', 'L-Glutamine, N-acetyl-L-leucyl-L-lysyl-L-lysyl-L-threonyl-L-alpha-glutamyl-L-threonyl-', '(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid', 'HY-P0170', 'GLXC-26514', 'EX-A7411', 'TB 500', 'Ac-Leu-Lys-Lys-Thr-Glu-Thr-Gln-OH', 'AKOS040763972', 'CS-6213', 'MS-31657', 'G16402', '(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-acetamido-4-methylpentanamido]hexanamido]hexanamido]-3-hydroxybutanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-4-carbamoylbutanoic acid', 'TB500', 'TB500', '885340-08-9']	888.491647	-4.319500000000016	negative	mcebio	pluskal_mce_1D3_J12_id
AFCGFAGUEYAMAO-UHFFFAOYSA-N	AFCGFAGUEYAMAO	CC(=O)NCCCS(=O)(=O)O	CC(=O)NCCCS(=O)(=O)O	Acamprosate	['Acamprosate', '77337-76-9', 'N-Acetylhomotaurine', '3-acetamidopropane-1-sulfonic acid', 'Acamprosato', 'Acamprosatum', '3-Acetamido-1-propanesulfonic acid', '3-(Acetylamino)propanesulphonic acid', 'Acamprosatum [INN-Latin]', 'Acamprosato [INN-Spanish]', 'HSDB 7358', 'UNII-N4K14YGM3J', 'EINECS 278-667-4', 'N4K14YGM3J', 'Acamprosate (INN)', 'Aotal', 'N-acetyl homotaurine', 'CHEBI:51041', '1-Propanesulfonic acid, 3-(acetylamino)-', 'DTXSID3044259', '3-(acetylamino)propane-1-sulfonate', 'acamprostate', '3-(ACETYLAMINO)PROPANE-1-SULPHONATE', 'ACAMPROSATE [INN]', 'Acamprosatum (INN-Latin)', 'Acamprosato (INN-Spanish)', 'Acamprosate (calcium)', 'Acamprosate [INN:BAN]', 'Aotal (TN)', '1-Propanesulfonic acid,3-(acetylamino)-', 'N Acetylhomotaurine', 'ACAMPROSATE [HSDB]', 'ACAMPROSATE [VANDF]', 'SCHEMBL41983', 'ACAMPROSATE [WHO-DD]', 'GTPL7106', '3-Acetamido-1-propansulfonsaure', 'CHEMBL1201293', 'DTXCID1024259', '3-acetamidopropane-1-sulfonicacid', 'N07BB03', 'HMS3743O03', 'N-(3-sulfopropyl)ethanimidic acid', '3-(acetylamino)propanesulphonicacid', 'CDA33776', 'HY-B0681', 'AKOS006272019', 'DB00659', 'AS-64312', 'CS-0009584', 'NS00008367', 'D07058', 'EN300-708768', 'F87571', 'Q337668', 'SR-01000944872', 'SR-01000944872-1', '1alpha Hydroxyvitamin D3-d6 (26,26,26,27,27,27-d6)', 'DB-117008', '77337-73-6', 'Calcium N-acetylhomotaurinate', 'Acamprosate', 'Acamprosate (calcium)', '77337-73-6']	181.040879	-0.5995999999999997	negative	mcebio	pluskal_mce_1D3_J12_id
FMBGOORJEKQQLG-JUZZZACGSA-N	FMBGOORJEKQQLG	CSCCC(NC(=O)C(NC(=O)C(CCSC)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(N)=O	CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCSC)C(N)=O)C(C)C	WKYMVm	['WKYMVm', '187986-17-0', 'Trp-Lys-Tyr-Met-Val-D-Met-NH2', 'D-Methioninamide, L-tryptophyl-L-lysyl-L-tyrosyl-L-methionyl-L-valyl-', 'CHEMBL552527', '(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide', 'Trp-Lys-Tyr-Met-Val-D-Met-NH(2)', '(S)-6-amino-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-N-((5R,8S,11S,14S)-5-carbamoyl-15-(4-hydroxyphenyl)-8-isopropyl-11-(2-(methylthio)ethyl)-7,10,13-trioxo-2-thia-6,9,12-triazapentadecan-14-yl)hexanamide', 'W-K-Y-M-V-M-NH2', 'HY-P1120', 'BDBM50295513', 'AKOS024456791', 'MS-31584', 'CS-0027964', 'G13471', '(2S)-6-amino-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]hexanamide', 'Leukocyte chemoattractant peptide', 'WKYMVm', 'WKYMVM', '187986-17-0']	855.413537	0.1862500000000102	missing	mcebio	pluskal_mce_1D3_J13_id
BJFIDCADFRDPIO-DZCXQCEKSA-N	BJFIDCADFRDPIO	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	LYPRESSIN	['LYPRESSIN', 'Lysine vasopressin', 'Lysipressin', 'Syntopressin', '50-57-7', '8-L-Lysinevasopressin', 'Postacton', 'Diapid', 'Lysine pitressin', 'Vasopressin pig', 'L-Lysine vasopressin', 'Vasopressin-8-lysine', 'Vasopressin, 8-L-lysine', 'Vasopressin, 8-L-lysine-', 'DTXSID8048575', '(8-Lysine)vasopressin', 'Vasopressin (lysine form)', '[Lys8]-Vasopressin', '8-L-Lysine vasopressin', '50-57-7 (free base)', '7CZF3L922Y', 'DTXCID8028501', 'L-Cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1->6)-disulfide', '[8-Lysine]vasopressin', 'Lysine-vasopressin', 'Lipressina', 'Lypressine', 'Lypressinum', 'Lysopressin', 'Lipresina', 'Lysylvasopressin', 'Lys Vasopressin', '(Lys8)-Vasopressin', 'Lysyl Vasopressin', 'CAS-50-57-7', 'Vasopressin, Lysyl', '(S)-N-((S)-6-amino-1-((2-amino-2-oxoethyl)amino)-1-oxohexan-2-yl)-1-((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide', 'L-8', 'Vasopressin, Lysine', 'Lipressina [DCIT]', '8 Lysine Vasopressin', '8-Lysine Vasopressin', 'Vasopressin, 8-Lysine', 'Lipresina [INN-Spanish]', 'Lypressine [INN-French]', 'Lypressinum [INN-Latin]', 'UNII-7CZF3L922Y', 'Lysipressin?', '3-(Phenylalanine)-8-lysine oxytocin', 'L-lysinamide,', 'Lysine-ADH', 'Lypressin [USAN:USP:INN:BAN]', 'NCGC00181743-01', 'NCGC00181743-02', 'LVP', 'EINECS 200-050-5', 'BRN 4648365', '[Lys8]AVP', 'LYPRESSIN (MART.)', 'LYPRESSIN (USP-RS)', 'SCHEMBL33287', 'GTPL2172', 'CHEMBL1200690', 'LYPRESSIN (USP IMPURITY)', 'CHEBI:94802', 'H01BA03', 'BJFIDCADFRDPIO-DZCXQCEKSA-N', 'Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2, cyclic 1-6 disulfide', 'HY-P0004', 'Tox21_112902', 'Tox21_113427', '[Lys8]-VasopressinLysine vasopressin', 'MFCD00076754', 'AKOS030529559', 'CCG-270620', 'CS-5838', 'DB14642', '(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', 'NS00032082', 'Oxytocin, 3-(L-phenylalanine)-8-L-lysine-', 'Vasopressin, 8-L-lysine- (7CI,8CI,9CI)', 'C75370', 'l]carbonyl]-L-prolyl-N-(2-amino-2-oxoethyl)-', 'BRD-K93331255-001-01-2', 'Q27082434', '1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-10-propionamide', 'Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2[Disulfide Bridge: 1-6]', '(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', '(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide', '1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-y', '1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-lysylglycinamide', '19-amino-4-[2-[[5-amino-1-[(carbamoylmethyl)carbamoyl]pentyl]carbamoyl]-1-pyrrolidinylcarbonyl]-13-benzyl-7-(carbamoylmethyl)-16-p-hydroxybenzyl-6,9,12,15,18-pentaoxo- (6CI)', 'Glycinamide, L-cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysyl-, cyclic (1>6)-disulfide', 'L 8', 'L-CYSTEINYL-L-TYROSYL-L-PHENYLALANYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LYSYLGLYCINAMIDE CYCLIC (1->6)-DISULPHIDE', 'L-Cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1-6)-disulfide', 'Lysine vasopressin; [Lys8]-Vasopressin', 'LYPRESSIN', 'Lysipressin', '50-57-7']	1055.431707	-4.900930000000015	missing	mcebio	pluskal_mce_1D3_J13_id
QGWNDRXFNXRZMB-UUOKFMHZSA-N	QGWNDRXFNXRZMB	Nc1nc(=O)c2c([nH]1)n(C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1O)cn2	Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)cn2	7415-69-2	"['7415-69-2', ""Guanosine 5'-diphosphate (disodium salt)"", ""Guanosine 5'-diphosphate sodium salt"", 'CS-W011515', 'HY-113066A', 'BP-58721', '7415-69-2', ""Guanosine 5'-diphosphate (disodium salt)"", '7415-69-2']"	443.02433	-2.361840000000001	negative	mcebio	pluskal_mce_1D3_J13_id
KDXKERNSBIXSRK-YFKPBYRVSA-N	KDXKERNSBIXSRK	NCCCCC(N)C(=O)O	NCCCC[C@H](N)C(=O)O	L-lysine	['L-lysine', 'lysine', '56-87-1', 'lysine acid', 'h-Lys-oh', '(S)-Lysine', 'Aminutrin', '(2S)-2,6-diaminohexanoic acid', 'alpha-Lysine', 'L-(+)-Lysine', '(S)-2,6-Diaminohexanoic acid', 'Hydrolysin', 'Lysinum', '(S)-2,6-Diaminocaproic acid', '25104-18-1', 'Lysinum [Latin]', 'L-lys', 'Lisina [Spanish]', 'L-Norleucine, 6-amino-', 'lysin', 'Lysine, L-', '(S)-alpha,epsilon-Diaminocaproic acid', 'Lisina', 'LYS (IUPAC abbreviation)', 'Lysine [USAN:INN]', 'lys', 'CHEBI:18019', 'L-2,6-Diaminocaproic acid', 'lysina', '(+)-S-Lysine', 'Hexanoic acid, 2,6-diamino-, (S)-', 'BRN 1722531', 'HSDB 2108', 'a-Lysine', '2,6-Diaminohexanoic acid, (S)-', 'AI3-26523', 'L-Lysin', 'EINECS 200-294-2', 'UNII-K3Z4F929H6', 'DTXSID6023232', '6-ammonio-L-norleucine', 'K3Z4F929H6', '12798-06-0', 'DTXCID403232', 'L-Lysine base', 'Lysinum (Latin)', '4-04-00-02717 (Beilstein Handbook Reference)', 'MFCD00064433', 'LYSINE (II)', 'LYSINE [II]', 'LYSINE (MART.)', 'LYSINE [MART.]', 'L-LYSINE, MONOACETATE', '3H-Lysine', '2,6-diaminohexanoate', 'L-Lysine, labeled with tritium', '.alpha.-Lysine', '1ozv', '1yxd', '3h-l-lysine', '6-amino-Aminutrin', 'NCGC00164527-01', 'L-?Lysine', 'H-Lys', '(-)-lysine', '6-amino-L-Norleucine', 'Lysine (USAN/INN)', 'L-2,6-Diainohexanoate', 'L-2,6-Diaminocaproate', 'LYSINE [VANDF]', 'LYSINE [HSDB]', 'LYSINE [INCI]', 'LYSINE [USAN]', 'LYSINE [INN]', 'L-LYSINE [FHFI]', 'LYSINE [WHO-DD]', '(S)-a,e-Diaminocaproate', 'LYSINE [MI]', 'L-Lysine, >=97%', 'bmse000043', 'bmse000914', 'Epitope ID:136017', '(S)-2,6-Diaminohexanoate', 'L-2,6-Diainohexanoic acid', 'CHEMBL8085', 'GTPL724', '(S)-2,6-diamino-Hexanoate', '(S)-a,e-Diaminocaproic acid', 'L-Lysine, analytical standard', 'L-Lysine, >=98%, FG', '(S)-2,6-diamino-Hexanoic acid', 'B05XB03', 'L-Lysine, >=98% (TLC)', 'BDBM217367', '(2S)-2,6-Diamino-hexanoic acid', 'HY-N0469', 'L-H2N(CH2)4CH(NH2)COOH', 'Tox21_112158', 'Ethyl3,5-dichloro-4-propoxybenzoate', 's5630', '.alpha.,.epsilon.-Diaminocaproic acid', 'AKOS006239081', 'AKOS015855172', 'CCG-266180', 'CS-W019758', 'DB00123', 'CAS-56-87-1', 'NCGC00166296-02', '20166-34-1', 'AC-14492', 'AS-11733', 'TYROSINE IMPURITY B [EP IMPURITY]', '(S)-.alpha.,.epsilon.-Diaminocaproic acid', 'L-Lysine, crystallized, >=98.0% (NT)', 'AM20100376', 'L0129', 'L-Lysine, Vetec(TM) reagent grade, >=98%', 'A20652', 'C00047', 'D02304', 'G72513', 'A904498', 'A919375', 'J-521651', '(S)-2,6-Diaminocaproic acid;(S)-(+)-Lysine;Lysine', 'Q20816880', 'F0001-1472', '0013CD6B-1671-4369-B1BE-F531611E50C7', 'Ketporofen lysine', 'a,e-Diaminocaproic acid', 'ACT02654', '657-27-2', 'L-Lysine hydrochloride', 'L-Lysine monohydrochloride', 'lysine hydrochloride', '10098-89-2', 'L-Lysine, monohydrochloride', 'H-Lys-OH.HCl', '(S)-2,6-Diaminohexanoic acid hydrochloride', 'L-(+)-Lysine Monohydrochloride', 'L-lysine HCl', 'Lysine HCl', 'Lyamine', 'L-Lysine monohydrocholoride', 'L-LysineHydrochloride>99%', 'Lysine hcl, l-', 'Darvyl', 'Enisyl', 'Lysion', '(2S)-2,6-diaminohexanoic acid hydrochloride', 'L-Gen', 'JNJ23Q2COM', 'Lysine, l-, monohydrochloride', 'Lysine, monohydrochloride', 'CHEBI:53633', 'NSC-9253', 'MFCD00064564', 'L-Lysine, hydrochloride', '(S)-2,6-Diaminohexanoic acid hydrochloride(1:x)', '(2S)-2,6-Diaminohexanoic acid;hydrochloride', 'C6H15ClN2O2', 'Lysine hydrochloride (VAN)', '28826-16-6', 'L-Lysine hydrochloride (VAN)', 'Lysine, monohydrochloride, L-', 'L-Lysine, hydrochloride (1:?)', 'NSC 9253', 'EINECS 211-519-9', 'UNII-JNJ23Q2COM', 'l(+)-lysine monohydrochloride', 'AI3-52405', '(S)-2,6-Diaminohexanoic acid monohydrochloride', 'EINECS 233-234-9', 'Lysine hydrochloride [USAN:USP:JAN]', 'L-lysine.hydrochloride', 'H-Lys-OH&sdot;HCl', 'L-Lysine-Hydrochloride', 'LYSINE HCL [INCI]', 'EC 211-519-9', 'Lysine hydrochloride (USP)', 'L-Lysine Hydrochloride,(S)', 'SCHEMBL41761', 'l(+)-lysine monohy-drochloride', 'CHEMBL2105886', 'DTXSID9029198', 'L-Lysine hydrochloride (JP17)', 'L-Lysine, hydrochloride (1:1)', 'LYSINE HYDROCHLORIDE [JAN]', 'Pharmakon1600-01301003', 'LYSINE HYDROCHLORIDE [USAN]', 'HY-N0470', 'LYSINE HYDROCHLORIDE [VANDF]', 'L-LYSINE HYDROCHLORIDE [JAN]', 'LYSINE HYDROCHLORIDE [MART.]', 'LYSINE MONOHYDROCHLORIDE [MI]', 'NSC760110', 's3953', 'LYSINE HYDROCHLORIDE [WHO-DD]', 'AKOS015847945', 'AKOS015892881', 'AM81901', 'CCG-214725', 'CS-7885', 'NSC-760110', 'L-LYSINE HYDROCHLORIDE [USP-RS]', 'L-LYSINE MONOHYDROCHLORIDE [FCC]', 'AC-23978', 'BS-17408', 'LYSINE HYDROCHLORIDE [EP MONOGRAPH]', 'DB-029969', 'L-Lysine monohydrochloride, p.a., 98.5%', 'LYSINE HYDROCHLORIDE [USP MONOGRAPH]', 'L0071', 'EN300-54534', 'L-Lysine hydrochloride, >=98%, natural, FG', 'Lysine Hydrochloride (L-Lysine Hydrochloride)', 'D02279', 'D70613', 'M03093', 'A800311', 'J-521652', 'L-alpha,epsilondiaminocaproic acid monohydrochloride', 'Q-100750', 'L-Lysine monohydrochloride, BioUltra, >=99.5% (AT)', 'Q27124123', 'Z812534818', 'L-Lysine monohydrochloride, reagent grade, >=98% (HPLC)', 'L-Lysine monohydrochloride, SAJ special grade, >=99.0%', 'L-Lysine monohydrochloride, Vetec(TM) reagent grade, >=98%', 'H-Lys-OH.HCl L-Lysine monohydrochloride (from non-animal source)', 'L-Lysine monohydrochloride, Cell Culture Reagent (H-L-Lys-OH.HCl)', 'Lysine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'L-Lysine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'L-Lysine monohydrochloride, certified reference material, TraceCERT(R)', 'L-Lysine monohydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Lysine monohydrochloride, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-lysine', 'L-Lysine hydrochloride', '657-27-2']	146.105528	-0.4726999999999995	positive	mcebio	pluskal_mce_1D3_J13_id
KOBHCUDVWOTEKO-VKHMYHEASA-N	KOBHCUDVWOTEKO	NC(=NCCC(N)C(=O)O)NO	NC(=NCC[C@H](N)C(=O)O)NO	nor-NOHA	"['nor-NOHA', '189302-40-7', '291758-32-2', 'Nomega-hydroxy-nor-L-arginine', 'N-Hydroxy-nor-arginine', 'N-Hydroxy-nor-L-arginine', '(2S)-2-amino-4-[[amino-(hydroxyamino)methylidene]amino]butanoic acid', 'NOR-N-OMEGA-HYDROXY-L-ARGININE', 'N-omega-Hydroxy-L-norarginine', 'U0F1149OFR', 'CHEMBL1234777', 'NNH', '(2S)-2-Amino-4-(((hydroxyamino)iminomethyl)amino)butanoic acid', 'J842.499C', '(2S)-4-[[Amino-(hydroxyamino)methylidene]amino]-2-azaniumylbutanoate', 'Butanoic acid, 2-amino-4-(((hydroxyamino)iminomethyl)amino)-, (S)-', 'N?-Hydroxy-nor-L-Arginine Dihydrochloride', 'UNII-U0F1149OFR', 'GTPL5091', ""N-omega'-Hydroxy-L-norarginine"", 'SCHEMBL4097591', ""nor-NOHA;L-2-Amino-4-(2'-hydroxyguanidino)-butyric acid;H-Nar(OH)-OH"", 'SCHEMBL17905716', 'DTXSID40332211', 'CHEBI:191070', 'KOBHCUDVWOTEKO-VKHMYHEASA-N', 'HMS3650A03', 'BDBM50008099', 'HSCI1_000281', 'AKOS006279536', 'N--Hydroxy-L-norarginine acetate salt', 'DB02381', 'N.OMEGA.-HYDROXY-NOR-L-ARGININE', 'N|O-Hydroxy-nor-L-Arginine Dihydrochloride', 'NS00068998', 'N-Omega-hydroxy-nor-L-arginine dihydrochloride', '(s)-2-amino-4-(3-hydroxyguanidino)butanoic acid', 'SR-01000946755', 'J-012212', 'SR-01000946755-1', 'Q27088086', ""(2S)-2-amino-4-(N'-hydroxycarbamimidamido)butanoic acid"", '(2S)-2-amino-4-[(E)-2-hydroxycarbamimidamido]butanoic acid', '(2S)-2-amino-4-{[amino(hydroxyamino)methylidene]amino}butanoic acid', 'Butanoic acid,2-amino-4-[[(hydroxyamino)iminomethyl]amino]-,(2S)-', 'Nomega-Hydroxy-nor-L-Arginine Dihydrochloride', 'Nomega-Hydroxynor-L-arginine', '1140844-63-8', 'nor-NOHA (acetate)', 'nor-NOHA acetate', 'acetic acid;(2S)-2-amino-4-[[amino-(hydroxyamino)methylidene]amino]butanoic acid', '2S-amino-4-[[(hydroxyamino)iminomethyl]amino]-butanoic acid, diacetate', 'Nor-NOHA Dihydrochloride', 'N-Omega-hydroxy-l-norarginine diacetate salt', 'N-w-Hydroxy-L-norarginine diacetate salt', 'EX-A5269', 'MFCD01318777', 'MFCD03453555', 's9737', 'HY-112885A', 'N-Omega-hydroxy-l-norargininediacetatesalt', 'CS-0086254', 'Nω-Hydroxy-nor-L-arginine (acetate)', 'nor-NOHA', 'nor-NOHA (acetate)', '1140844-63-8']"	176.09094	-1.918099999999999	positive	mcebio	pluskal_mce_1D3_J13_id
LXBIFEVIBLOUGU-JGWLITMVSA-N	LXBIFEVIBLOUGU	OCC1NCC(O)C(O)C1O	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	1-DEOXYNOJIRIMYCIN	['1-DEOXYNOJIRIMYCIN', '19130-96-2', 'DUVOGLUSTAT', 'deoxynojirimycin', 'Moranoline', '(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol', 'Moranolin', '1 Deoxynojirimycin', '1,5-Deoxy-1,5-imino-D-mannitol', 'D-1-deoxynojirimycin', '1,5-Dideoxy-1,5-imino-D-glucitol', '(+)-1-DEOXYNOJIRIMYCIN', 'C6H13NO4', 'BAY-h-5595', 'Nojirimycin, 1-deoxy-', '(2R,3R,4R,5S)-2-Hydroxymethyl-piperidine-3,4,5-triol', 'S-GI', '1-deoxynojirimycin (DNJ)', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3R,4R,5S)-', '5-Amino-1,5-dideoxy-D-glucopyranose', '1,5-dideoxy-1,5-imino-', 'CHEMBL307429', 'FZ56898FLE', 'CHEBI:44369', 'DNJ', '1-Deoxy-Nojirimycin', 'MFCD00063474', '(2R,3R,4R,5S)-2-(Hydroxymethyl)-3,4,5-piperidinetriol', '1oim', 'Antibiotic S-GI', 'DNM', '1-Deoxynojirimycin (hydrochloride)', 'Duvoglustat (hydrochloride)', 'Duvoglustat [USAN:INN]', 'UNII-FZ56898FLE', 'BAY-h 5595', 'NOJ', 'DUVOGLUSTAT [INN]', 'Duvoglustat (USAN/INN)', 'DUVOGLUSTAT [USAN]', 'EC 606-239-2', 'SCHEMBL2969', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-', 'BSPBio_000993', 'GTPL4642', '1-DEOXYNOJIRIMYCIN [MI]', 'BDBM18351', 'DTXSID70172647', '2j77', 'LXBIFEVIBLOUGU-JGWLITMVSA-N', 'Bio1_000415', 'Bio1_000904', 'Bio1_001393', 'HMS1792A15', 'HMS1990A15', 'HMS3267J09', 'HMS3403A15', 'AMY37043', 'HB4599', 's3839', '1,5-didesoxy-1,5-imino-D-glucitol', '1, 5-dideoxy-1,5-imino-D-glucitol', 'AKOS006275143', '1-Deoxynojirimycin, analytical standard', 'AC-1386', 'CCG-266301', 'CS-5594', 'DB03206', 'SMP2_000333', 'NCGC00025085-02', 'NCGC00025085-03', 'BS-15755', 'HY-14860', 'D5612', 'NS00009621', 'D09605', 'EN300-7411893', 'A854588', 'GLUCOPYRANOSE, 5-AMINO-1,5-DIDEOXY-, D-', 'SR-01000597392', 'Q-100789', 'SR-01000597392-1', 'W-201703', 'Q15274561', '(2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol, 10', '3,4,5-PIPERIDINETRIOL, 2-(HYDROXYMETHYL)-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.,5.BETA.))-', '1-Deoxynojirimicin', '1,5-dideoxy-1,5-imino-d-glucito', 'A14383', '1-DEOXYNOJIRIMYCIN', '1-Deoxynojirimycin', '19130-96-2']	163.084458	-2.9667999999999988	positive	mcebio	pluskal_mce_1D3_J13_id
SSISHJJTAXXQAX-ZETCQYMHSA-O	SSISHJJTAXXQAX	C[N+](C)(C)C(Cc1c[nH]c(=S)[nH]1)C(=O)O	C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O	trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium	['trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium', 'SCHEMBL745229', 'CHEMBL4303270', 'SCHEMBL13201954', 'PD062622', 'C05570', 'SR-05000001462', 'SR-05000001462-1', '[(1S)-1-carboxy-2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]trimethylazanium', 'J96.989C', 'LS-187312', '(S)-1-Carboxy-N,N,N-trimethyl-2-(2-mercapto-1H-imidazol-4-yl)ethanaminium', '497-30-3', 'ERGOTHIONEINE', 'L-(+)-Ergothioneine', 'L-Ergothioneine', 'Sympectothion', 'Ergothionine', 'l-Thioneine', 'Thiolhistidine-betaine', 'Thioneine', '(S)-3-(2-Thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate', 'BDZ3DQM98W', 'L(+)-Ergothioneine', 'Thiasine', '58511-63-0', '(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate', '(S)-(1-Carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium hydroxide', 'UNII-BDZ3DQM98W', 'erythrothioneine', 'L-Ergothionine', 'ergothioneine thiol', 'ergothioneine thione', 'NSC 7175', 'thiolhistidinebetaine', 'EINECS 207-843-5', 'MFCD00167474', 'Ergothioneine L-(+)', 'ergothioneine thione form', 'AI3-23492', 'ERGOTHIONEINE [MI]', 'ergothioneine (thione form)', 'ERGOTHIONEINE [INCI]', 'SCHEMBL188140', 'CHEBI:4828', 'SCHEMBL9985141', 'CHEBI:82707', 'DTXSID901020082', 'HMS2089D04', '2-mercaptohistidine trimethylbetaine', 'HY-N1914', 'CCG-207908', '1H-Imidazole-4-ethanaminium, .alpha.-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (.alpha.S)-', '1H-Imidazole-4-ethanaminium, alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (S)-', 'CS-0018211', 'D83035', 'AB01275464-01', 'A930109', 'Ergothionine;L-(+)-Ergothioneine;Erythrothioneine', 'Q614788', '(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate', '(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate', '3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate', 'Nalpha,Nalpha,Nalpha-trimethyl-2-sulfanylidene-2,3-dihydro-L-histidine', '(2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate', '(2S)-3-(2-thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate', '(.ALPHA.S)-.ALPHA.-CARBOXY-2,3-DIHYDRO-N,N,N-TRIMETHYL-2-THIOXO-1H-IMIDAZOLE-4-ETHANAMINIUM INNER SALT', '(alphaS)-alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-1H-imidazole-4-ethanaminium inner salt', '1H-Imidazole-4-ethanaminium, alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, hydroxide, inner salt, (S)-', '1H-Imidazole-4-ethanaminium, alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (alphaS)-', '1H-Imidazole-4-ethaniminium, alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, hydroxide, inner salt, (S)-', 'Ammonium, (1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethyl-, hydroxide, inner salt, L-(+)-', 'trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium', 'Ergothioneine', '497-30-3']	230.095774	0.7194800000000001	positive	mcebio	pluskal_mce_1D3_J13_id
WSEQXVZVJXJVFP-FQEVSTJZSA-N	WSEQXVZVJXJVFP	CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2	CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2	Escitalopram	['Escitalopram', '128196-01-0', '(S)-Citalopram', 'S(+)-Citalopram', 'Seroplex', 'S-(+)-Citalopram', '(+)-Citalopram', 'Esertia', 'Cipralex', 'Escitalopram [INN]', 'Esitol', 'escitalopramum', '(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile', 'UNII-4O4S742ANY', 'Escitalopram (INN)', '4O4S742ANY', 'CHEBI:36791', 'CHEMBL1508', '(+)-(S)-1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile', '(s)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile', 'LU-26-054', 'DTXSID8048440', 'HSDB 8410', '(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile', '5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-', '5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-', 'ESCITALOPRAM (EP MONOGRAPH)', 'ESCITALOPRAM [EP MONOGRAPH]', 'S-(+)-1-(3-(DIMETHYLAMINO)PROPYL)-1-(P-FLUOROPHENYL)-5-PHTHALANCARBONITRILE', 'S-(+)-5-ISOBENZOFURANCARBONITRILE, 1-(3-(DIMETHYLAMINO)PROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-', 'Esertia (TN)', 'Escitalopram [INN:BAN]', '(1S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile', '68P', 'PS28 - Escitalopram', 'Spectrum_001401', 'Tocris-1427', 'Spectrum2_000551', 'Spectrum3_001062', 'Spectrum4_001212', 'Spectrum5_001693', 'ESCITALOPRAM [MI]', 'Lopac-C-7861', '(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile', 'ESCITALOPRAM [VANDF]', 'BIDD:PXR0135', 'SCHEMBL34948', 'BSPBio_002644', 'KBioGR_001644', 'KBioSS_001881', 'ESCITALOPRAM [WHO-DD]', 'SPBio_000621', '(S)-(+)-CITALOPRAM', 'GTPL7177', 'DTXCID4028414', 'KBio2_001881', 'KBio2_004449', 'KBio2_007017', 'KBio3_001864', 'N06AB10', 'WSEQXVZVJXJVFP-FQEVSTJZSA-N', 'HMS2089O08', '(S)-Citalopram;S-(+)-Citalopram', 'BCP12154', 'BDBM50302225', 'AKOS017343470', '2-METHOXYETHYLP-TOLUENESULFONATE', 'AC-1594', 'AC-4508', 'CS-2053', 'DB01175', 'SB17453', '(1r)-1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-3h-isobenzofuran-5-carbonitrile', 'MRF-0000226', 'NCGC00015267-01', 'NCGC00015267-02', 'NCGC00015267-03', 'NCGC00015267-06', 'NCGC00025160-01', 'NCGC00178555-01', 'NCGC00178555-07', 'NCGC00178555-14', 'HY-14258', 'NS00068032', 'D07913', 'I10299', 'AB00698374-07', 'AB00698374-09', 'AB00698374_10', 'A805793', 'EN300-18530974', 'Q423757', 'J-005570', 'BRD-K70301876-034-02-0', '(s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5 carbonitrile', '(S)-(+)-1-[3-(dimethylamino) propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuran carbonitrile', '(S)-(+)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuran carbonitrile', 'Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-', '219861-08-2', 'Escitalopram (oxalate)', 'Escitalopram oxalate', 'Lexapro', '(S)-Citalopram Oxalate', '(S)-(+)Citalopram oxalate', '(S)-(+)-Citalopram Oxalate', 'Lu 26-054-0', 'Escitalopram (as oxalate)', 'Citalopram oxalate, (s)-', 'NSC-758934', '5U85DBW7LO', 'Lu-26-054-0', '(S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate', 'DTXSID1046003', '(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid', 'LU-26-054-O', 'NCGC00095903-01', 'S-(+)-1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile oxalate', 'S-(+)-5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, oxalate', 'DTXCID9026003', 'CAS-219861-08-2', 'Escitalopram oxalate [USAN]', 'Gaudium', 'Entact', '(S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Oxalate', 'Lexapro (TN)', 'escitalopram oxalate inn', 'UNII-5U85DBW7LO', 'SCHEMBL35123', 'MLS001401408', 'SPECTRUM1505216', '(+)-(S)-Citalopram oxalate', 'MLD-55', '(S)-Citalopram oxalate- Bio-X', 'CHEMBL1200322', 'Escitalopram oxalate (JAN/USP)', 'ESCITALOPRAM OXALATE [MI]', 'C20H21FN2O.C2H2O4', 'Escitalopram oxalate [USAN:USP]', 'ESCITALOPRAM OXALATE [JAN]', 'HMS2051D11', 'HMS2231M16', 'HMS3370I17', 'HMS3393D11', 'HMS3713D16', 'Pharmakon1600-01505216', 'BCP05686', 'ESCITALOPRAM OXALATE [VANDF]', 'Tox21_111535', 'CCG-39559', 'ESCITALOPRAM OXALATE [MART.]', 'HB1804', 'HY-14258A', 'MFCD06407826', 'NSC758934', 'ESCITALOPRAM OXALATE [USP-RS]', 'ESCITALOPRAM OXALATE [WHO-DD]', 'AKOS016340275', 'Tox21_111535_1', 'AC-6770', 'CS-2054', 'KS-1263', 'NC00194', 'NSC 758934', 'SB17454', 'NCGC00178555-02', '5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-, ethanedioate (1:1)', 'BC164423', 'ESCITALOPRAM OXALATE [ORANGE BOOK]', 'SMR000469191', 'ESCITALOPRAM OXALATE [EP MONOGRAPH]', 'ESCITALOPRAM OXALATE [USP MONOGRAPH]', 'E0958', 'D02567', 'Escitalopram oxalate, >=98% (HPLC), powder', 'A852070', 'SR-01000763053', 'SR-01000763053-3', 'Q27262882', 'Z3235136057', 'Escitalopram oxalate, EuropePharmacopoeia (EP) Reference Standard', 'Escitalopram oxalate, United States Pharmacopeia (USP) Reference Standard', 'Escitalopram for system suitability, EuropePharmacopoeia (EP) Reference Standard', 'Escitalopram Oxalate, Pharmaceutical Secondary Standard; Certified Reference Material', '(+)-(S)-1-[3-(Dimethylamino)propyl] -1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancar bonitrile oxalate', '(+)-(S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile oxalate', '1-[3-(DIMETHYLAMINO)PROPYL]-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-5-ISOBENZOFURAN-CARBONITRILE OXALATE', '5-Isobenzofurancarbonitrile,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-,ethanedioate (1:1)', '(S)-Citalopram (oxalate); (S)-(+)-Citalopram (oxalate)', 'Escitalopram', 'Escitalopram (oxalate)', '219861-08-2']	324.163792	3.594140000000002	positive	mcebio	pluskal_mce_1D3_J13_id
QEFRNWWLZKMPFJ-YGVKFDHGSA-N	QEFRNWWLZKMPFJ	C[S+]([O-])CCC(N)C(=O)O	C[S+]([O-])CC[C@H](N)C(=O)O	L-methionine sulfoxide	['L-methionine sulfoxide', '3226-65-1', 'H-Met(O)-OH', 'methionine sulfoxide', '(2S)-2-amino-4-(methylsulfinyl)butanoic acid', 'Methionine S-oxide', 'L-methionine S-oxide', '(2S)-2-amino-4-methylsulfinylbutanoic acid', 'Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2S)-', 'XN1XVI4B2C', '(2S)-2-azaniumyl-4-methylsulfinylbutanoate', '(2S)-2-amino-4-methanesulfinylbutanoic acid', 'CHEBI:17016', 'MFCD00063093', '86631-49-4', 'Met-SO', '(2S)-2-Amino-4-[(RS)-methylsulfinyl]butanoic Acid (L-Methionine Sulfoxide)', 'L-2-Amino-4-(methylsulfinyl)butanoic acid', 'L-Methionine, S-oxide', 'UNII-XN1XVI4B2C', 'methioninesulfoxide', 'S-oxide-methionine', 'EINECS 221-758-0', 'methionine sulphoxide', 'L-Methionine R-oxide', 'L-methionine-sulfoxide', 'Met(O)', 'SCHEMBL38626', 'CHEMBL445753', 'METHIONINE SULFOXIDE, L-', 'DTXSID20186012', 'STR07617', 'BDBM50366922', '2-amino-4-(methylsulfinyl)-Butanoate', 'AKOS006274879', 'CS-W010820', 'HY-W010104', '2-amino-4-(methylsulfinyl)-Butanoic acid', 'L-2-Amino-4-(methylsulfoxyl)butanoic acid', 'L-Methionine sulfoxide (H-L-Met(O)-OH)', 'METHIONINE SULFOXIDE [USP IMPURITY]', 'METHIONINE IMPURITY A [EP IMPURITY]', '(2S)-2-amino-4-methylsulfinyl-butyric acid', 'M2097', '(2S)-2-azanyl-4-methylsulfinyl-butanoic acid', 'alpha-amino-gamma-(methylsulfinyl)-Butyric acid', 'C02989', 'F10841', 'M-3228', 'M-3230', 'EN300-1299416', 'Q27102175', 'Z1198149738', 'l-methionine-dl-sulfoxide', '(Methionine-S-oxide)anion', 'J3.515.843J', 'L-methionine sulfoxide', 'L-Methionine sulfoxide', '3226-65-1']	165.045964	-0.8330999999999991	both	mcebio	pluskal_mce_1D3_J13_id
OMSNPEGURSUMDP-GFJOIKBCSA-N	OMSNPEGURSUMDP	CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)CO)OC(O)C(O)C1O	CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](O)[C@H](O)[C@H]1O	5490-27-7	['5490-27-7', 'Dihydrostreptomycin (sulfate)', 'Dihydrostreptomycin sesquisulfate', '5490-27-7', 'Dihydrostreptomycin (sulfate)', '5490-27-7']	569.26567	-8.410200000000009	missing	mcebio	pluskal_mce_1D3_J14_id
AYFVYJQAPQTCCC-PWNYCUMCSA-N	AYFVYJQAPQTCCC	CC(O)C(N)C(=O)O	C[C@@H](O)[C@@H](N)C(=O)O	D-Allothreonine	['D-Allothreonine', 'D-allo-Threonine', '24830-94-2', 'H-D-ALLO-THR-OH', '(2R,3R)-2-amino-3-hydroxybutanoic acid', '(R)-Allothreonine', 'D(-)-allo-Threonine', '(2R,3R)-Allothreonine', '(R)-allo-Threonine', 'DL-allo-Threonine', 'Allothreonine, D-', '(2R3R)-2-Amino-3-hydroxybutyric acid', '0756UWA0SA', 'DL-allothreonine', 'CHEBI:32826', 'MFCD00004526', '144-98-9', 'Threonine, allo-', 'H-DL-allo-Thr-OH', '4-04-00-03170 (Beilstein Handbook Reference)', 'EINECS 246-488-0', 'NSC 206267', 'BRN 1721644', 'UNII-0756UWA0SA', 'allo-D-threonine', 'NSC-206267', 'D-allo-Thr', 'SCHEMBL222076', 'CHEMBL319354', 'DTXSID40179542', 'CX1250', 'MFCD00067248', 'AKOS006239563', 'AKOS015854025', 'CS-W001959', 'DB03700', 'HY-W001959', '(2R,3R)-2-amino-3-hydroxybutanoicacid', 'AC-10526', 'AS-12081', 'AM20090281', 'DL-ALLOTHREONINE (CONTAINS THREONINE)', 'EN300-127768', 'T70290', '(2R,3R)-3-HYDROXY-2-AMINOBUTANOIC ACID', 'A817514', '4FE2A1FE-572C-48E6-AB7C-5E69ECA4AE2E', 'J-015693', 'J-521422', 'Q27094610', 'Z1201618669', '(2R,3R)-2-azaniumyl-3-hydroxy-butanoate;D-allo-Threonine', '2TL', 'D-Allothreonine', 'D-Allothreonine', '24830-94-2']	119.058243	-1.2208999999999997	positive	mcebio	pluskal_mce_1D3_J14_id
SZFPYBIJACMNJV-UHFFFAOYSA-O	SZFPYBIJACMNJV	CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[N+](C)(C)CC1	CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[N+](C)(C)CC1	(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate	['(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate', '4-((Hydroxy(octadecyloxy)phosphoryl)oxy)-1,1-dimethylpiperidin-1-ium', '4-{[Hydroxy(octadecyloxy)phosphoryl]oxy}-1,1-dimethylpiperidin-1-ium', 'SCHEMBL6075387', 'DTXSID50861421', 'CCG-101303', 'NCI60_013312', 'NS00070394', 'Q27451276', '1,1-Dimethyl-1.lambda.~5~-piperidin-4-yl octadecyl hydrogen phosphate', '4-{[(R)-hydroxy(octadecyloxy)phosphoryl]oxy}-1,1-dimethylpiperidinium', 'Octadecyl(1,1-dimethylpiperidinium-4-yl) phosphate', '157716-52-4', 'Perifosine', 'KRX-0401', '1,1-Dimethylpiperidin-1-ium-4-yl octadecyl phosphate', 'Perifosine (KRX-0401)', '(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl phosphate', 'NSC 639966', 'Perifosine [INN]', 'D 21266', 'NSC-639966', '1,1-dimethylpiperidinium-4-yl octadecyl phosphate', 'KRX 0401', 'NSC639966', 'D-21266', 'DTXSID3048946', 'CHEBI:67272', '2GWV496552', 'NCGC00187909-01', 'Piperidinium, 4-[[hydroxy(octadecyloxy)phosphinyl]oxy]-1,1-dimethyl-, inner salt', '1,1-dimethylpiperidin-1-ium-4-yl octadecyl phosphate.', 'Piperidinium, 4-((hydroxy(octadecyloxy)phosphinyl)oxy)-1,1-dimethyl-, inner salt', 'C25H52NO4P', 'NKA17', 'UNII-2GWV496552', 'octadecyl-(1,1-dimethyl-4-piperidylio)phosphate', '4-((Hydroxy(octadecyloxy)phosphinyl)oxy)-1,1-dimethylpiperidinium inner salt', 'PERIFOSINE [MI]', 'PERIFOSINE [WHO-DD]', 'SCHEMBL93872', 'CHEMBL372764', 'GTPL7424', 'DTXCID0028872', 'BCP00245', 'EX-A2229', 'YHI-1003', 'Tox21_113365', 'BDBM50431630', 'MFCD00927554', 'NSC800842', 's1037', 'Piperidinium,1-dimethyl-, inner salt', 'AKOS005146344', 'CCG-269358', 'CS-0209', 'DB06641', 'EX-3388', 'GS-3834', 'NSC-800842', 'NCGC00187909-02', 'NCGC00187909-13', 'AC-25019', 'AM808092', 'HY-50909', 'CAS-157716-52-4', 'FT-0651459', 'P2831', 'A23834', 'D21266', 'Octadecyl-(1,1-dimethyl-4-piperidylio) phosphate', 'J-500086', 'Q3411917', 'Perifosine; KRX-0401; NSC 639966; D21266', '1,1-DIMETHYLPIPERIDINIUM-4-YL OCTADECYL PHOSPHATE, INNER SALT', '4-Hydroxy-1,1-dimethylpiperidinium hydroxide, octadecyl hydrogen phosphate, inner salt', 'KRX-0401; NSC 639966; D21266', '(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate', 'Perifosine', '157716-52-4']	462.370672	7.62030000000001	positive	mcebio	pluskal_mce_1D3_J14_id
WHRODDIHRRDWEW-VTHZAVIASA-N	WHRODDIHRRDWEW	O=C(O)CCSCC1OC2OC3C(CSCCC(=O)O)OC(OC4C(CSCCC(=O)O)OC(OC5C(CSCCC(=O)O)OC(OC6C(CSCCC(=O)O)OC(OC7C(CSCCC(=O)O)OC(OC8C(CSCCC(=O)O)OC(OC9C(CSCCC(=O)O)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O	O=C(O)CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O	Sugammadex	"['Sugammadex', '343306-71-8', '361LPM2T56', 'UNII-361LPM2T56', 'CHEBI:90953', 'DTXSID90895043', 'Suggmadex Sodium', '6A,6B,6C,6D,6E,6F,6G,6H-Octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,6F,6G,6H-octathio-|A-cyclodextrin', 'sugammadexum', 'Sugammadex [INN]', 'SUGAMMADEX [MI]', 'SUGAMMADEX [USAN]', 'SUGAMMADEX [WHO-DD]', 'SUGAMMADEX [EMA EPAR]', 'Sugammadex [USAN:INN:BAN]', 'SCHEMBL13917069', 'V03AB35', 'DTXCID901324600', 'DB06206', 'AC-35805', 'C74763', '.GAMMA.-CYCLODEXTRIN, 6A,6B,6C,6D,6E,7F,6G,6H-OCTAKIS-S-(2-CARBOXYETHYL)-6A,6B,6C,6D,6E,7F,6G,6H-OCTATHIO-', ""6,6',6'',6''',6'''',6''''',6'''''',6'''''''-OCTAKIS-S-(2-CARBOXYLATOETHYL)-6,6',6'',6''',6'''',6''''',6'''''',6'''''''-OCTATHIOCYCLO-.ALPHA.-(1->4)-D-OCTAGLUCOPYRANOSIDE"", ""6,6',6'',6''',6'''',6''''',6'''''',6'''''''-OCTAKIS-S-(2-CARBOXYLATOETHYL)-6,6',6'',6''',6'''',6''''',6'''''',6'''''''-OCTATHIOCYCLO-alpha-(1->4)-D-OCTAGLUCOPYRANOSIDE"", 'Gamma-cyclodextrin, 6A,6B,6C,6D,6E,7F,6G,6H-octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,7F,6G,6H-octathio-', 'Sugammadex Sodium', '343306-79-6', 'Sugammadex (sodium)', 'Bridion', 'Org 25969', 'UNII-ERJ6X2MXV7', 'ORG-25969', 'ERJ6X2MXV7', 'Sugammadex Sodium [USAN]', 'Sugammadex sodium [USAN:JAN]', 'MK-8616', 'Org25969', 'Sugammadex octasodium salt', 'SugammadexSodium', 'Bridion (TN)', 'Sugammadex [INN:BAN]', 'D08RID', 'Sugammadex sodium (JAN/USAN)', 'SUGAMMADEX SODIUM [JAN]', 'CHEBI:90952', 'SUGAMMADEX SODIUM [MART.]', 'SUGAMMADEX SODIUM [WHO-DD]', 'AMY12422', 'EX-A2600', 'SCH-900616', 'SUGAMMADEX OCTASODIUM SALT [MI]', 'SUGAMMADEX SODIUM [ORANGE BOOK]', 'AC-30384', 'C13789', 'D05940', '6-perdeoxy-6-per(2-carboxyethyl)thio-gamma-cyclodextrin', '.GAMMA.-CYCLODEXTRIN, 6A,6B,6C,6D,6E,7F,6G,6H-OCTAKIS-S-(2-CARBOXYETHYL)-6A,6B,6C,6D,6E,7F,6G,6H-OCTATHIO-, OCTASODIUM SALT', '6A,6B,6C,6D,6E,6F,6G,6H-Octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,6F,6G,6H-octa-thio-gamma-cyclodextrin', 'gamma-Cyclodextrin, 6A,6B,6C,6D,6E,7F,6G,6H-octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,7F,6G,6H-octathio-, octasodium salt', ""Octasodium 6,6',6'',6''',6'''',6''''',6'''''',6'''''''-octakis-S-(2-carboxylatoethyl)-6,6',6'',6''',6'''',6''''',6'''''',6'''''''-octathiocyclo-alpha-(1-4)-D-octaglucopyranoside"", 'Sugammadex', 'Sugammadex (sodium)', '343306-79-6']"	2000.408873	-7.681600000000057	missing	mcebio	pluskal_mce_1D3_J14_id
YGUIFRMUMYTGAV-VIFPVBQESA-N	YGUIFRMUMYTGAV	CC1(CCCNC(=O)NCCCCC(N)C(=O)O)N=N1	CC1(CCCNC(=O)NCCCC[C@H](N)C(=O)O)N=N1	DiZPK	['DiZPK', '1337883-32-5', '(S)-2-aMino-6-(3-(3-(3-Methyl-3H-diazirin-3-yl)propyl)ureido)hexanoic acid', '3-(3-Methyl-3H-diazirin-3-yl)-propamino-carbonyl-Ne-L-lysine', 'N6-((3-(3-methyl-3H-diazirin-3-yl)propyl)carbamoyl)-L-lysine', '(2S)-2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid', '(2S)-2-amino-6-({[3-(3-methyl-3H-diazirin-3-yl)propyl]carbamoyl}amino)hexanoic acid', 'SCHEMBL18135320', 'C12H23N5O3', 'EX-A2530', 'AKOS030526417', 'CS-4117', 'AC-36116', 'AS-73145', 'HY-12801', 'D71042', 'A888023', 'EN300-19596418', '(S)-2-aMino-6-(3-(3-(3-Methyl-3H-diazirin-3-yl)propyl)ureido)hexanoicacid', 'MFCD28900721', 'DiZPK Hydrochloride', 'EX-A2530A', 'HY-12801A', 'MS-24766', 'CS-0046797', '2349295-23-2', 'DiZPK', 'DiZPK Hydrochloride', None]	285.18009	0.8300000000000014	both	mcebio	pluskal_mce_1D3_J14_id
VMMKGHQPQIEGSQ-UHFFFAOYSA-N	VMMKGHQPQIEGSQ	O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O	O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O	Minodronic acid	"['Minodronic acid', 'Minodronate', '180064-38-4', '(1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonic acid', 'Recalbon', 'Bonoteo', '127657-42-5', 'BPH 261', 'ONO 5920', 'Ono-5920', 'Phosphonic acid, (1-hydroxy-2-imidazo(1,2-a)pyridin-3-ylethylidene)bis-', 'YH 529', 'YM 529', 'YM-529', 'Minodronic acid [INN]', '(1-hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphonoethyl)phosphonic acid', 'NSC-725590', '40SGR63TGL', 'DTXSID4048779', 'Phosphonic acid, (1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis-', '(1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonic acid', ""Phosphonic acid, P,P'-(1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis-"", 'NCGC00183829-01', '(1-Hydroxy-2-Imidazo[1,2-A]pyridin-3-Ylethane-1,1-Diyl)bis(Phosphonic Acid)', 'YM529', 'UNII-40SGR63TGL', 'minodronic-acid', 'Onobis', 'C9H12N2O7P2', ""Phosphonic acid, P,P'-(1-hydroxy-2-imidazo(1,2-a)pyridin-3-ylethylidene)bis-"", 'M0N', 'bisphosphonate, 57', 'NSC725590', 'YH-529', 'MINODRONIC ACID [MI]', 'Minodronic acidMinodronic acid', 'SCHEMBL145238', 'CHEMBL319144', 'GTPL3164', 'DTXCID4028705', 'MINODRONIC ACID [MART.]', 'BDBM25308', 'MINODRONIC ACID [WHO-DD]', 'VMMKGHQPQIEGSQ-UHFFFAOYSA-N', 'Tox21_113255', 'MFCD00890772', 's5057', '(1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonicacid', 'AKOS015856182', 'AM84629', 'DB06548', 'NSC 725590', 'AC-24008', 'AS-73348', 'HY-16322', '(1-Hydroxy-2-imidazo[1,1-bisphos phonate', 'CAS-180064-38-4', 'CS-0006290', 'M2360', 'NS00069233', 'C73434', 'YM-529; ONO-5920; YH-529', 'A812516', 'Q2823280', '(1-HYDROXY-2-IMIDAZO(1,2-A)PYRIDIN-3-YLETHYLIDENE)DIPHOSPHONIC ACID', '(2-imidazo[1,2-a]pyridin-3-yl-1-oxidanyl-1-phosphono-ethyl)phosphonic acid', '[1-hydroxy-2-(3-imidazo[1,2-a]pyridinyl)-1-phosphonoethyl]phosphonic acid', '1-Hydroxy-2-[imidazo[1,2-a]pyridin-3-yl]ethylidene-1,1-diphosphonic Acid', '(1-hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)bis(phosphonic acid)', 'FT-0687492', 'FT-0689646', 'Minodronic acid', 'Minodronic acid', '180064-38-4']"	322.011974	-0.3906200000000001	missing	mcebio	pluskal_mce_1D3_J14_id
ZQDWXGKKHFNSQK-UHFFFAOYSA-N	ZQDWXGKKHFNSQK	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	hydroxyzine	"['hydroxyzine', '68-88-2', 'Hydroxizine', 'Hydroxyzin', 'Hydroxine', 'Hydroxycine', 'Tranquizine', 'Ataraxoid', 'Hychotine', 'Hydroxizinum', 'Tran-Q', 'Atarazoid', 'Neurozina', 'Nevrolaks', 'Traquizine', 'Atazina', 'Deinait', 'Pamazone', 'Placidol', 'Plaxidol', 'Vistaril', 'Atara', 'Atarox', 'Aterax', 'neo-Calma', 'Atarax', 'Idrossizina', 'Parenteral', 'Paxistil', 'Vesparaz-Wirkstoff', 'Atarax base', 'Hydroxyzinum', 'Hidroxizina', 'Hydroksyzyny', 'Hydroxyzyne', 'Idrossizina [DCIT]', 'Hydroksyzyny [Polish]', 'Hydroxyzine base', 'Hydroxyzinum [INN-Latin]', 'Hidroxizina [INN-Spanish]', 'UCB 492', 'U.C.B 4492', 'NP 212', 'Hydroxyzine free base', 'Hydroxyzine hydrochloride', 'UCB 4492', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanol', 'U.CB 4492', 'NSC 169188', 'NSC-169188', 'HSDB 3098', ""N-(4-Chlorobenzhydryl)-N'-(hydroxyethoxyethyl)piperazine"", 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-', 'EINECS 200-693-1', '1-(p-Chlorobenzhydryl)-4-(2-(2-hydroxyethoxy)ethyl)diethylenediamine', 'UNII-30S50YM8OG', 'Hydroxyzine (INN)', 'BRN 0321392', '30S50YM8OG', 'CHEBI:5818', '1-(p-Chlorobenzhydryl)-4-(2-(2-hydroxyethoxy)ethyl)piperazine', 'DTXSID8023137', '1-(p-Chlorodiphenylmethyl)-4-(2-(2-hydroxyethoxy)ethyl)piperazine', 'U.c.b-4492', ""N-(4-Chlorobenzhydryl)-N'-(hydroxyethyloxyethyl)piperazine"", 'NSC169188', 'CHEMBL896', '1-(p-Chloro-alpha-phenylbenzyl)-4-(2-hydroxyethoxyethyl)piperazine', '2-(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol', '(+/-)-HYDROXYZINE', '1-(p-Chloro-alpha-phenylbenzyl)-4-(2-(2-hydroxyethoxy)ethyl)piperazine', '68-88-2 (free base)', 'DTXCID203137', '2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol', '5-23-01-00462 (Beilstein Handbook Reference)', 'Ethanol, 2-(2-(4-(p-chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)-', 'Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-', '2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol', 'NCGC00018255-04', 'Vistaril Parenteral', 'HYDROXYZINE [INN]', '2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]ethanol', 'Hydroxyzinum (INN-Latin)', 'Hidroxizina (INN-Spanish)', 'Hydroxyzine [INN:BAN]', 'HYDROXYZINE (MART.)', 'HYDROXYZINE [MART.]', '1-(p-Chlorobenzhydryl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine', '1-(p-Chlorobenzhydryl)-4-[2-(2-hydroxyethoxy)ethyl]diethylenediamine', '1-(p-Chlorodiphenylmethyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine', '2-(2-(4-(p-Chloro-.alpha.-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol', '2-[2-[4-(p-Chloro-.alpha.-phenylbenzyl)-1-piperazinyl]ethoxy]ethanol', '1-(p-Chloro-.alpha.-phenylbenzyl)-4-[2-[(2-hydroxyethoxy)ethyl]piperazine', '2-(2-{4-[(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-yl}-ethoxy)-ethanol', 'Ethanol, 2-[2-[4-(p-chloro-.alpha.-phenylbenzyl)-1-piperazinyl]ethoxy]-', 'CAS-68-88-2', 'ETHANOL, 2-(2-(4-((4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)-,(+/-)-', 'Marex (TN)', 'idroxizina', '1-(p-Chloro-.alpha.-phenylbenzyl)-4-(2-((2-hydroxyethoxy)ethyl)piperazine', '2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol', 'Hydroxyzine, (R)', 'Atarax (Salt/Mix)', 'Disron (Salt/Mix)', 'Durrax (Salt/Mix)', 'MULTIPAX', 'ORGATAX', 'ULGRAX', 'Vistaril (Salt/Mix)', 'HYDROXYZINE [MI]', 'Prestwick0_000133', 'Prestwick1_000133', 'Prestwick2_000133', 'Prestwick3_000133', '2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol', 'HYDROXYZINE [HSDB]', 'HYDROXYZINE [VANDF]', 'SCHEMBL4491', 'BSPBio_000206', 'HYDROXYZINE [WHO-DD]', 'SPBio_002145', 'BPBio1_000228', 'GTPL7199', 'BDBM22875', 'N05BB01', 'ZQDWXGKKHFNSQK-UHFFFAOYSA-N', 'HMS3604B10', 'HY-B0548', 'UCB-4492', '1-(P-CHLOROBENZHYDRYL)-4-', 'Tox21_113569', 'MFCD00242772', '2-[(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethyl)oxy]ethanol', 'AKOS003334349', 'AKOS016843978', 'Tox21_113569_1', 'DB00557', '1-(P-CHLORODIPHENYLMETHYL)-4-', 'MRF-0000015', 'NCGC00018255-02', 'NCGC00018255-03', 'NCGC00018255-06', 'NCGC00021152-06', 'NCGC00089816-03', 'AS-81900', 'WLN: T6N DNTJ AYR&R D6& D2O2Q', 'AB00053485', 'FT-0670239', 'NS00002988', 'C07045', 'D08054', 'EN300-708786', 'W13117', 'AB00053485_24', 'AB00053485_25', 'L000930', 'Q421937', 'BRD-A62428732-096-02-6', 'BRD-A62428732-300-03-0', '1-(p-Chloro-?-phenylbenzyl)-4-[2-(2-hydroxyethoxy)ethyl)]piperazine', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)-piperazin-1-yl)ethoxy)ethanol', '2-(2-(4-[(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl)ethoxy)ethanol #', '(+/-)-2-(2-(4-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ETHANOL', '(+/-)-2-(2-(4-(P-CHLORO-alpha-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ETHANOL', '1-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-4-(2-((2-HYDROXYETHOXY)ETHYL))PIPERAZINE', '1-(P-CHLORO-alpha-PHENYLBENZYL)-4-(2-((2-HYDROXYETHOXY)ETHYL))PIPERAZINE', 'ETHANOL, 2-(2-(4-(4-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)-', 'ETHANOL, 2-(2-(4-(4-CHLORO-alpha-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)-', 'BBL034752', 'STL417960', 'DB-049942', 'Ethanol,2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-', '2192-20-3', 'Hydroxyzine (dihydrochloride)', 'Hydroxyzine dihydrochloride', 'Hydroxyzine 2HCl', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanol dihydrochloride', 'Orgatrax', 'Alamon', 'Hydroxyzine Hcl', 'Durrax', 'Atranine A', 'Hydroxyzine DiHCl', 'Atarax dihydrochloride', 'Hydroxyzine-d4 2HCl', 'HYDROXIZINE CHLORIDE', '5AQ4KXB9U4', 'GF8H55RPZ9', '2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride', 'Hydroxyzine dihydrochloride, (+)-', 'Hydroxyzine dihydrochloride, (-)-', '163837-38-5', '2192-20-3 (2HCl)', '76755771U3', '1219805-91-0', 'Arcanax', 'Neurolax', 'Vistaject', 'Vistarex', 'Vistazine', 'Disron', 'Quiess', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanol 2HCl', 'CHEBI:5819', 'Vistaril steraject', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, hydrochloride (1:2)', 'Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-,dihydrochloride', '163837-37-4', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride, (+)-', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride, (-)-', 'QYS', 'Tran-Q dihydrochloride', 'Ataraxoid dihydrochloride', 'MFCD00058200', 'Tranquizine dihydrochloride', 'C21H29Cl3N2O2', 'Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, dihydrochloride', 'Vistaril (TN)', 'Prestwick_272', 'EINECS 218-586-3', 'Atarax (TN)', 'AI3-50162', 'UNII-5AQ4KXB9U4', 'UNII-GF8H55RPZ9', 'Hydroxyzine Hydrochloride,(S)', 'SCHEMBL491323', 'CHEMBL3186993', 'DTXSID2040737', 'HY-B0548A', 'HMS1568K08', 'BCP08800', 'Hydroxyzine dihydrochloride, >=98%', 'Hydroxyzine hydrochloride [USP:JAN]', 's4026', 'UNII-76755771U3', 'AKOS015846478', 'Hydroxyzine hydrochloride (JP17/USP)', 'AC-8086', 'CCG-220133', 'HS-0097', 'HYDROXYZINE HYDROCHLORIDE [JAN]', '(+-)-2-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol dihydrochloride', '2-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol dihydrochloride', 'Dichlorhydrate de 1-p.chlorbenzhydryl-4-(2-(2-hydroxyethoxy)ethyl)piperazine [French]', 'Ethanol, 2-(2-(4-(p-chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)-, dihydrochloride', 'HYDROXYZINE DIHYDROCHLORIDE [MI]', 'HYDROXYZINE HYDROCHLORIDE [MART.]', 'HYDROXYZINE HYDROCHLORIDE [VANDF]', 'NCGC00089816-02', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride, (+-)-', 'HYDROXYZINE HYDROCHLORIDE [USP-RS]', 'HYDROXYZINE HYDROCHLORIDE [WHO-DD]', 'SW196577-3', 'VU0239818-5', 'D00672', 'HYDROXYZINE HYDROCHLORIDE [EP MONOGRAPH]', 'HYDROXYZINE HYDROCHLORIDE [ORANGE BOOK]', 'O10449', 'HYDROXYZINE HYDROCHLORIDE [USP MONOGRAPH]', 'A815756', 'SR-01000003137', 'SR-01000003137-2', 'W-107513', 'Q27106898', 'Z2680630178', 'Hydroxyzine Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Hydroxyzine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(+/-)-2-(2-{4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl}ethoxy)ethanol hydrochloride', '1-(P-CHLOROBENZHYDRYL)-4-(2-(2-HYDROXYETHOXY)ETHYL)DIETHYLENEDIAMINE DIHYDROCHLORIDE', '2-(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethan-1-ol dihydrochloride', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanoldihydrochloride', 'Dichlorhydrate de 1-p.chlorbenzhydryl-4-(2-(2-hydroxyethoxy)ethyl)piperazine', 'Hydroxyzine Dihydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Hydroxyzine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-2-(2-(4-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ETHANOL DIHYDROCHLORIDE', '2-(2-(4-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ETHANOL DIHYDROCHLORIDE', 'ETHANOL, 2-(2-(4-((4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)-, DIHYDROCHLORIDE, (+/-)-', 'ETHANOL, 2-(2-(4-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)-, DIHYDROCHLORIDE', 'hydroxyzine', 'Hydroxyzine (dihydrochloride)', '2192-20-3']"	374.176106	2.946480000000001	positive	mcebio	pluskal_mce_1D3_J14_id
BMRRDFCQNOZNNR-UHFFFAOYSA-N	BMRRDFCQNOZNNR	COc1c(OC)cc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1	COc1c(OC)cc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1	188860-26-6	"['188860-26-6', ""2,5'-Bi-1H-benzimidazole, 2'-(3,4-dimethoxyphenyl)-5-(4-methyl-1-piperazinyl)-"", '2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole', 'DMA (hydrochloride)', 'CHEMBL125284', 'SCHEMBL1552158', 'DTXSID80436348', 'NSC822900', 'AKOS040744066', 'CS-1309', 'NSC-822900', 'AS-80660', 'HY-15621', 'F77828', ""2'-(3,4-Dimethoxyphenyl)-5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzo[d]imidazole"", ""2'-(3,4-Dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole"", '2-(3,4-dimethoxyphenyl)-5-(5-(4 methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-benzimidazole', ""2'-(3,4-Dimethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi[1H-benzimidazole]"", '2095832-33-8', 'DMA (trihydrochloride)', 'DMA trihydrochloride', '2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride', 'DMA(trihydrochloride)', 'HY-15621A', 'CS-7566', 'MS-30390', '188860-26-6', 'DMA (trihydrochloride)', '2095832-33-8']"	468.227374	1.6198900000000005	negative	mcebio	pluskal_mce_1D3_J14_id
KDXKERNSBIXSRK-UHFFFAOYSA-N	KDXKERNSBIXSRK	NCCCCC(N)C(=O)O	NCCCCC(N)C(=O)O	DL-Lysine	['DL-Lysine', '70-54-2', '2,6-diaminohexanoic acid', 'Lysine, DL-', '(RS)-Lysine', 'UNII-AI4RT59273', 'CCRIS 8600', '(+-)-2,6-Diaminohexanoic acid', 'AI4RT59273', 'DL-alpha,epsilon-Diaminocaproic acid', 'EINECS 200-740-6', '(+/-)-LYSINE', 'CHEBI:25094', 'L-Lysine base', 'DTXSID90859004', 'EC 200-740-6', '(+/-)-2,6-Diaminocaproic acid', 'MFCD00064432', '(+/-)-2,6-DIAMINOHEXANOIC ACID', 'H-DL-Lys-OH', 'L-Lysine-2-15N  dihydrochloride', 'Lysine #', '(+-)-Lysine', '4,4,5,5-tetradeuterolysine', 'endolysin', 'DL-Lysine base', 'NCGC00164527-01', 'DL-Lysine, 98%', 'TETRODOTOXINCITRATE', 'Lys106', '2,6-diamino-hexanoic acid', 'lysine-4,4,5,5-d4', 'CHEMBL28328', '2,6-bis(azanyl)hexanoic acid', 'alpha,epsilon-Diaminocaproic acid', 'DTXCID00196790', 'CHEBI:132486', 'HY-B2236', '(4,4,5,5-(2)H4)lysine', 'BBL002414', 'NSC620353', 'STK387123', 'AKOS005441647', 'CS-7806', 'NSC-620353', 'SB23228', 'DL-Lysine, purum, >=95.0% (NT)', 'NCGC00164527-02', 'NCGC00166296-01', 'AS-56068', 'SY006101', 'SY006447', 'SY279831', 'DB-055428', 'DB-057298', 'AM20100662', 'NS00003109', 'EN300-34227', 'DL-.ALPHA.,.EPSILON.-DIAMINOCAPROIC ACID', 'A836916', 'L001250', 'Q178430', 'SR-01000944856', 'Q-201026', 'SR-01000944856-1', '4D4E4503-F6A2-417D-A303-BDCAF08D1EBE', 'Z57127389', 'F8880-9052', 'lysin', 'Lysine monohydrochloride', 'laevo-lysine', 'MFCD00008234', 'MFCD00064433', 'dextro,laevo-lysine', 'FT-0625483', 'FT-0625535', 'FT-0627942', 'FT-0693447', 'FT-0695058', 'FT-0772133', '( inverted exclamation markA)-2,6-Diaminocaproic acid', '6899-06-5', '(±)-2,6-Diaminocaproic acid', 'DL-Lysine', 'DL-Lysine', '70-54-2']	146.105528	-0.4726999999999995	both	mcebio	pluskal_mce_1D3_J14_id
PNMUAGGSDZXTHX-BYPYZUCNSA-N	PNMUAGGSDZXTHX	NCC(=O)NC(CCC(N)=O)C(=O)O	NCC(=O)N[C@@H](CCC(N)=O)C(=O)O	Glycyl-l-glutamine	['Glycyl-l-glutamine', '13115-71-4', 'glycylglutamine', 'Gly-gln', 'glycyl-glutamine', '(S)-5-Amino-2-(2-aminoacetamido)-5-oxopentanoic acid', 'L-Glutamine, glycyl-', 'CHEMBL330038', 'CHEBI:73898', 'H7125Z98HT', 'H-Gly-Gln-OH', 'L-Glutamine, N2-glycyl-', 'UNII-H7125Z98HT', 'glycyl glutamine', 'Gly-L-Gln', 'EC 700-144-0', 'SCHEMBL150160', 'GLYCYLGLUTAMINE [WHO-DD]', 'PNMUAGGSDZXTHX-BYPYZUCNSA-', '(2S)-5-Amino-2-((aminoacetyl)amino)-5-oxopentanoic acid', 'DTXSID20156917', '(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoic acid', 'GQ', 'GLYCYL-L-GLUTAMINE [USP-RS]', 'BDBM50407463', 'MFCD00077124', 'AKOS010405991', 'AKOS015855062', 'DS-13405', 'HY-117541', 'CS-0066415', 'G0251', 'NS00006609', 'D94472', '(S)-5-Amino-2-(2-aminoacetamido)-5-oxopentanoicacid', '5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoic acid', 'Q27144223', 'InChI=1/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1', 'Gly-L-Gln-OH', 'Glycyl-l-glutamine', 'Glycyl-glutamine', '13115-71-4']	203.090606	-2.219999999999999	both	mcebio	pluskal_mce_1D3_J14_id
IDIDJDIHTAOVLG-VKHMYHEASA-N	IDIDJDIHTAOVLG	CSCC(N)C(=O)O	CSC[C@H](N)C(=O)O	S-Methyl-L-cysteine	['S-Methyl-L-cysteine', '1187-84-4', 'S-Methylcysteine', 'H-Cys(Me)-OH', 'S-methyl-cysteine', 'L-Cysteine, S-methyl-', '(R)-2-amino-3-(methylthio)propanoic acid', 'ALANINE, 3-(METHYLTHIO)-, L-', 'H-Cys(Me)-OH.HCl', '(2R)-2-amino-3-(methylsulfanyl)propanoic acid', 'A34I1H07YM', 'CHEMBL394875', 'CHEBI:45658', '(R)-2-Amino-3-(methylmercapto)propionic acid', 'MFCD00002612', 'L-Methylcysteine', 'S-Methyl-DL-cysteine', 'CCRIS 1972', 'L-S-Methyl-cysteine', '3-(methylthio)-L-alanine', 'EINECS 214-701-6', 'NSC 15387', 'UNII-A34I1H07YM', '(2R)-2-azaniumyl-3-(methylsulfanyl)propanoate', 'NSC-15387', 'S-methyl-l-cys', 'S-N-Methylcysteine', 'Cysteine,s-methyl-', 'SMLC', '(2R)-2-amino-3-methylsulfanylpropanoic acid', '(-)-S-Methyl-L-cysteine', '(1)-S-Methyl-L-cysteine', 'S-METHYLCYSTEINE, L-', '3-(METHYLTHIO)ALANINE', 'SCHEMBL110458', 'L-CH3SCH2CH(NH2)COOH', 'S-METHYL-(R)-CYSTEINE', 'DTXSID50862579', 'HY-B2188', 'EINECS 243-203-1', 'BDBM50213729', 's4786', 'S-METHYL-L-CYSTEINE, (-)-', 'AKOS000275785', 'AM82581', 'CCG-266126', 'CS-7653', 'DB02216', 'GS-3468', 'DB-298965', 'M0233', 'NS00069403', 'C22040', 'EN300-314842', 'M-3585', 'A804094', 'J-300343', 'Q27093260', 'Z760035320', '0DDF4489-1BF1-4858-9127-80A71A348EC8', 'S-Methyl-L-cysteine, substrate for methionine sulfoxide reductase A', 'Cysteine, S-methyl-', 'Methylcysteine', '(R)-2-AMMONIO-3-(METHYLTHIO)PROPANOATE', 'D-S-methyl-cysteine', 'L-S-Methylcysteine', 'S-Methyl-L-cysteine', 'S-Methyl-L-cysteine', '1187-84-4']	135.0354	-0.2387000000000002	missing	mcebio	pluskal_mce_1D3_J15_id
WQXXXVRAFAKQJM-WHFBIAKZSA-N	WQXXXVRAFAKQJM	CC(NC(=O)CCC(N)C(=O)O)C(=O)O	C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	5875-41-2	['5875-41-2', 'H-GAMMA-GLU-ALA-OH', 'gamma-Glu-Ala', 'gamma-L-Glutamyl-L-alanine', 'gamma-Glutamylalanine', '5-L-Glutamyl-L-alanine', 'g-Glu-Ala', 'L-gamma-glutamyl-L-alanine', '(2S)-2-Amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid', '(S)-2-Amino-5-(((S)-1-carboxyethyl)amino)-5-oxopentanoic acid', 'gamma-Gln-ala', '(2S)-2-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid', 'H-Glu(Ala-OH)-OH', 'g-Glutamylalanine', '5-L-glutamylalanine', 'L-gamma-Glu-L-Ala', 'gamma-Glutamyl-alanine', 'H--Glu-Ala-OH', 'g-L-Glutamyl-L-alanine', 'H-GLU(ALA)-OH', 'N-L-gamma-glutamyl-L-alanine', 'SCHEMBL3707747', 'CHEBI:50619', 'DTXSID80974270', 'L-Alanine, N-L-gamma-glutamyl-', 'gamma-L-Glutamyl-L-alanine, 98%', 'MFCD00037215', 'AS-83087', 'HY-112171', 'CS-0043596', '5-[(1-Carboxyethyl)imino]-5-hydroxynorvaline', 'E85624', 'Q27122149', 'H-|A-Glu-Ala-OH', 'γ-L-Glutamyl-L-alanine', '5875-41-2', 'γ-L-Glutamyl-L-alanine', '5875-41-2']	218.090272	-1.232199999999998	both	mcebio	pluskal_mce_1D3_J15_id
CKLJMWTZIZZHCS-REOHCLBHSA-N	CKLJMWTZIZZHCS	NC(CC(=O)O)C(=O)O	N[C@@H](CC(=O)O)C(=O)O	L-aspartic acid	['L-aspartic acid', 'aspartic acid', '56-84-8', 'H-Asp-OH', 'L-aspartate', 'Asparagic acid', '(2S)-2-aminobutanedioic acid', 'aspartate', 'Aspatofort', '(S)-2-Aminosuccinic acid', 'L-Aminosuccinic acid', 'L-Asparagic acid', 'Asparaginic acid', 'L-Asparaginic acid', '(S)-Aspartic acid', 'Aspartic acid, L-', '(2S)-Aspartic acid', '(S)-Aminobutanedioic acid', 'L-Aspartinsaeure', 'L-Asparaginsaeure', 'L-Asparaginsyra', 'Acidum asparticum', 'L-(+)-Aspartic acid', 'L-2-Aminobutanedioic acid', 'Aspartate, L-', 'Asparaginsaeure', 'L-Asp', '25608-40-6', '2-aminosuccinic acid', 'Aminosuccinic acid', 'Butanedioic acid, amino-, (S)-', 'Asparaginsaeure [German]', '(+)-Aspartic acid', '(L)-ASPARTIC ACID', 'Acido aspartico', 'Aspartic acid (VAN)', 'Acide aspartique', 'Asparagic acid (VAN)', '(S)-(+)-Aminosuccinic acid', 'Asparaginic acid (VAN)', 'Acide aspartique [INN-French]', 'Acido aspartico [INN-Spanish]', 'HSDB 1430', 'Deamidated asparagine', 'NSC 3973', 'AI3-04461', 'FEMA No. 3565', 'CCRIS 6181', 'Acidum asparticum [INN-Latin]', '6899-03-2', 'CHEBI:17053', 'BRN 1723530', 'UNII-30KYC7MIAI', '30KYC7MIAI', 'L( )-Aminobernsteinsaeure', 'L(+)-Aminobernsteinsaeure', 'asp', 'EINECS 200-291-6', '(S)-2-aminobutanedioic acid', 'C4H7NO4', 'Beta-L-Aspartic Acid', 'FEMA NO. 3656', 'MFCD00002616', '(S)-(+)-Aspartic acid', 'CHEMBL274323', 'DTXSID7022621', 'EC 200-291-6', '(S)-Aspartate', '(+)-Aspartate', 'ASPARTIC ACID (II)', 'ASPARTIC ACID [II]', 'L-Aspartic acid-13C4', '1-Amino-1,2-carboxyethane', 'asparaginsaure', '(S)-Aminobutanedioate', 'ASPARTIC ACID (MART.)', 'ASPARTIC ACID [MART.]', 'ASPARTIC ACID (USP-RS)', 'ASPARTIC ACID [USP-RS]', 'NSC3973', 'ASPARTIC ACID (EP IMPURITY)', 'ASPARTIC ACID [EP IMPURITY]', 'L-Asparticacid', 'l aspartic acid', 'ASPARTIC ACID (EP MONOGRAPH)', 'ASPARTIC ACID [EP MONOGRAPH]', 'ASPARTIC ACID (USP MONOGRAPH)', 'ASPARTIC ACID [USP MONOGRAPH]', 'L- Aspartic acid', 'ALANINE IMPURITY A (EP IMPURITY)', 'ALANINE IMPURITY A [EP IMPURITY]', 'Aspartic Acid [USAN:INN]', '(S)-Aminosuccinic Acid', 'LYSINE ACETATE IMPURITY A (EP IMPURITY)', 'LYSINE ACETATE IMPURITY A [EP IMPURITY]', '4-04-00-02998 (Beilstein Handbook Reference)', '39162-75-9', 'CHEBI:22660', 'Aminosuccinate', 'Asparagate', 'Asparatate', 'NSC-3973', 'aspartic acid,l', 'l-aspartic-acid', 'L-Asparagate', 'L-Aminosuccinate', 'Aspartic acid [USAN:USP:INN]', 'aspartate magnesium', '(L)-Aspartate', 'alpha-Aminosuccinate', '(2S)-Aspartate', 'L-(+)-Aspartate', '[3H]-L-aspartate', 'L-[14C]aspartate', 'L-Aspartic acid, 2', '[3H]L-aspartic acid', '(R)-2-aminosuccinate', '(S)-2-aminosuccinate', 'Tocris-0214', '[3h]-l-asp', '(S)-amino-Butanedioate', 'alpha-Aminosuccinic acid', '(S)-(+)-Aspartate', '[3H]-L-aspartic acid', 'L-Aspartic acid (9CI)', '2-Amino-3-methylsuccinate', 'Biomol-NT_000168', 'bmse000031', 'bmse000875', 'Aspartic acid (USP/INN)', 'ASPARTIC ACID [MI]', 'L-Aspartic acid (JP17)', 'SCHEMBL3231', '(S)-amino-Butanedioic acid', 'ASPARTIC ACID [INN]', 'L-Aspartic acid, >=98%', 'L-Aspartic acid, 99.0%', 'Lopac0_000133', 'ASPARTIC ACID [HSDB]', 'ASPARTIC ACID [INCI]', 'ASPARTIC ACID [USAN]', 'Aspartic acid, L- (8CI)', 'ASPARTIC ACID [VANDF]', 'Aspartic Acid (Aspartic Acid)', 'L-Aspartic acid (H-Asp-OH)', 'L-ASPARTIC ACID [FCC]', 'L-ASPARTIC ACID [JAN]', '(2S)-2-azanylbutanedioic acid', 'BPBio1_001128', 'DTXCID402621', 'GTPL3309', 'GTPL4534', 'ASPARTIC ACID [WHO-DD]', 'L-ASPARTIC ACID [FHFI]', 'BDBM18125', 'L-Aspartic acid, >=98%, FG', 'HMS3260K08', '.alpha.-Aminosuccinic acid, (L)-', '55443-54-4', 'HY-N0666', 'STR04614', 'Tox21_500133', 'HB0374', 'PDSP1_000819', 'PDSP2_000806', 'AKOS006239578', 'AKOS015853957', 'AM81585', 'CCG-204228', 'DB00128', 'LP00133', 'SDCCGSBI-0050121.P002', 'potassium aspartate and magnesium aspart', 'L-Aspartic acid (H-Asp-OH) USP grade', 'NCGC00024499-01', 'NCGC00024499-02', 'NCGC00024499-03', 'NCGC00024499-04', 'NCGC00024499-05', 'NCGC00024499-06', 'NCGC00024499-10', 'NCGC00260818-01', 'BP-13291', 'L-Aspartic acid, Vetec(TM) reagent grade', 'A0546', 'CS-0009701', 'EU-0100133', 'L-Aspartic acid, BioXtra, >=99% (HPLC)', 'NS00074191', 'S5632', 'EN300-64901', 'L-Aspartic acid, BioUltra, >=99.5% (T)', 'A 9256', 'A-9220', 'C00049', 'D00013', 'D70832', 'M03000', 'L-Aspartic acid, SAJ special grade, >=99.0%', 'A817928', 'A824434', 'L-Aspartic acid, reagent grade, >=98% (HPLC)', 'Q178450', 'SR-01000597734', 'SR-01000597734-3', 'F8889-8684', 'Z995084132', 'A4B5FB11-A4B6-4D75-9860-2ACF670700B9', 'Aspartic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Aspartic acid, certified reference material, TraceCERT(R)', 'Aspartic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Aspartic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'L-Aspartic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Aspartic acid, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-Aspartic acid-[13C4]', 'aspartic acid (L-aspartic acid)', 'DB-029944', '10389-09-0', 'Aspartic acid (calcium)', 'calcium l-aspartate', 'Calcium aspartate', 'Aspartate calcium', '21059-46-1', 'Calcium aspartate anhydrous', 'calcium;(2S)-2-aminobutanedioate', 'L-Aspartic acid calcium salt (1:1)', 'L-Aspartic acid, calcium salt (1:1)', 'Aspartic acid, calcium salt (1:1), l-', 'T9680JD4IY', 'CHEBI:31337', 'Calciretard', 'Calcium-L-aspartate', 'CALCIUML-ASPARTATE', 'Aspartic acid calcium', 'Ca-1-d1-aspartate', 'Calcium L-aspartate [JAN]', 'UNII-T9680JD4IY', 'EINECS 244-185-8', 'Calcium Mono Aspartate', 'ASPARTIC ACID, CALCIUM SALT, L-', 'Calcium ASPartate, 20%', 'Flouride Amino Acid Chelate', 'Calcium aspartate(food grade)', 'SCHEMBL120545', 'Calcium (2S)-2-aminosuccinate', 'CALCIUM ASPARTATE [INCI]', 'CHEMBL2106115', 'HY-N0666B', 'DTXSID60908654', 'ASPARTATE CALCIUM [WHO-DD]', 'AKOS015899585', 'CS-7641', 'Q27114279', 'L-aspartic acid', 'Aspartic acid (calcium)', '10389-09-0']	133.037508	-1.127	both	mcebio	pluskal_mce_1D3_J15_id
QUOGESRFPZDMMT-YFKPBYRVSA-N	QUOGESRFPZDMMT	NC(N)=NCCCCC(N)C(=O)O	NC(N)=NCCCC[C@H](N)C(=O)O	L-Homoarginine	['L-Homoarginine', 'homoarginine', '156-86-5', 'H-HoArg-OH', 'homo-l-arginine', 'L-Lysine, N6-(aminoiminomethyl)-', 'H-HomoArg-OH', 'n6-amidino-lysine', '(S)-2-Amino-6-guanidinohexanoic acid', 'L-N(sup 6)-Amidinolysine', 'N6-amidino-L-Lysine', 'N6-(Aminoiminomethyl)-L-lysine', 'L-Lysine, N(sup 6)-(aminoiminomethyl)-', 'LYSINE, N(sup 6)-AMIDINO-, L-', 'CHEMBL589752', 'JF751CK38I', 'CHEBI:27747', '(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid', 'Homoarginine, L-', 'NSC 27429', 'N6-carbamimidoyl-L-lysine', 'UNII-JF751CK38I', 'h-Homoarginine', 'MFCD00237108', 'NSC-27429', 'NSC-88868', 'HRG', 'L-HomoArg-OH', 'L-Lysine, N(6)-(aminoiminomethyl)-', 'L-N(6)-amidinolysine', 'bmse000745', 'SCHEMBL43287', 'LYSINE, N6-AMIDINO-', 'N~6~-carbamimidoyl-L-lysine', 'SCHEMBL21802133', 'DTXSID70926980', 'LYSINE, N6-AMIDINO-, L-', 'AMY22584', 'AC2507', 'BDBM50309588', 's6109', 'AKOS006282043', 'AKOS015894481', 'CS-W008385', 'DB03974', 'HY-W008385', '13094-78-5', 'DS-15039', 'L-Lysine, N6-(aminoiminomethyl)- (9CI)', '(2S)-2-amino-6-carbamimidamidohexanoic acid', 'NS00068514', 'C01924', 'A809778', 'Q-201303', '(S)-2-Amino-6-guanidinohexanoic acid (H-L-hArg-OH)', 'Q57828472', 'N~6~-Carbamimidoyllysine', 'L-Homoarginine', 'H-HoArg-OH', '156-86-5']	188.127326	-1.1579999999999988	both	mcebio	pluskal_mce_1D3_J15_id
WUJTXMVGXDQPNN-OTQKCRDJSA-N	WUJTXMVGXDQPNN	NCCCC(N)CC(=O)NCCCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(NC2=NC3C(=O)NCC(O)C3N2)OC(CO)C(OC(N)=O)C1O	NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2C(=O)NC[C@@H](O)[C@H]2N1	Racemomycin B	['Racemomycin B', 'Streptothricin D', 'Antibiotic OP 2C', '2-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diaminohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine', '4H-Imidazo[4,5-c]pyridin-4-one, 2-[[2-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diamino-1-oxohexyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-4-O-(aminocarbonyl)-2-deoxy-beta-D-gulopyranosyl]amino]-1,3a,5,6,7,7a-hexahydro-7-hydroxy-, (3aS,7R,7aS)-', 'CHEMBL4535777', 'CHEBI:60828', 'AKOS040747347', 'Q27128786', '2-[(3S)-3-amino-6-{(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido}hexanamido]-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-gulopyranosylamine', '3776-37-2', '96736-11-7', 'Nourseothricin (sulfate)', 'Streptothricin sulfateStreptothricin sulfate', 'HY-129065', 'CS-0103436', 'Streptothricin (sulfate)', 'Racemomycin B', 'Nourseothricin (sulfate)', '96736-11-7']	758.439886	-6.526200000000016	missing	mcebio	pluskal_mce_1D3_J15_id
XJLXINKUBYWONI-NNYOXOHSSA-O	XJLXINKUBYWONI	NC(=O)c1c[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)ccc1	NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1	NADP+	"['NADP+', 'Codehydrase II', 'coenzyme II', 'NADP', 'nicotinamide adenine dinucleotide phosphate', 'Nadide phosphate', 'NAD phosphate', 'nadp nicotinamide-adenine-dinucleotide phosphate', 'FENOPON TC-42', '[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate', '12751-04-1', '141442-04-8', 'nicotinamide adenine dinucleotide phosphate (NADP)', 'NADP(+)', '112429-07-9', '122985-21-1', '144906-21-8', '53-59-8', 'beta-nicotinamide adenine dinucleotide phosphate', 'beta-NADP+', 'b-NADP', 'BRN 3885115', '604-79-5', 'Mating pheromone precursor Er 2', 'TPN', 'Spectrum_001530', 'Spectrum2_000023', 'Spectrum4_000862', 'Spectrum5_001481', 'bmse000263', 'KBioGR_001523', 'KBioSS_002010', 'DivK1c_000706', 'SPBio_000085', 'Murine transcription factor E3', 'GTPL3045', 'CHEMBL5079525', 'BDBM11939', 'CHEBI:18009', 'KBio1_000706', 'KBio2_002010', 'KBio2_004578', 'KBio2_007146', 'NINDS_000706', 'DTXSID401102609', 'IDI1_000706', 'NS00070399', 'C00006', 'Q26987754', '[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate', ""2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}"", 'Adenosine 5a(2)-(trihydrogen diphosphate), 2a(2)-(dihydrogen phosphate), Pa(2)a5a(2)-ester with 3-(aminocarbonyl)-1-I(2)-D-ribofuranosylpyridinium', 'triphosphopyridine nucleotide', 'phosphocozymase', 'Co II', 'C21H28N7O17P3', 'C21-H28-N7-O17-P3', ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'.fwdarw.5'-ester with 3-(aminocarbonyl)-1-.beta.-D-ribofuranosylpyridinium hydroxide, inner salt"", 'D02YKK', 'LS-187683', 'beta-nicotinamide adeninedinucleotide phosphate', ""1-[5-O-[[(2'-O-Phosphono-5'-adenosyloxy)(oxylato)phosphinyloxy]phosphonyl]-beta-D-ribofuranosyl]-3-carbamoylpyridinium"", ""Adenosine 2'-phosphoric acid 5'-[diphosphoric acid beta-[1-(3-carbamoylpyridinio)-1,5-dideoxy-beta-D-ribofuranose-5-yl]] ester"", ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-->5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium"", '24292-60-2', 'NADP (disodium salt)', 'Codehydrogenase II', 'Cozymase II', 'NADP zwitterion', 'TPN (nucleotide)', 'beta-NADP', 'beta-TPN', 'Nicotinamide-adenine dinucleotide phosphate', 'CHEBI:44409', 'Codehydrogenaseii', ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt"", 'Adenine-nicotinamide dinucleotide phosphate', 'TPN-ox', ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'->'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt"", ""Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5',5'-ester with adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), inner salt"", 'TPN+', ""2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE"", 'nicotinamide adenine dinucleotide-P', 'EINECS 200-178-1', 'UNII-BY8P107XEP', 'beta-Triphosphopyridine Nucleotide', 'MFCD00067537', 'beta-Nicotinamide adenine dinucleotide phosphate hydrate', '.beta.-NADP', 'b-TPN', 'SCHEMBL7869', '4-26-00-03672 (Beilstein Handbook Reference)', 'CHEMBL295069', 'DTXSID50889327', ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'.fwdarw.5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt"", 'DB03461', '[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate', 'AC-37030', ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'.fwdarw.5'-ester with 3-(aminocarbonyl)-1-.beta.-D-ribofuranosylpyridinium, inner salt"", 'BP-58609', 'HY-113325', 'b-Nicotinamide adenine dinucleotide phosphate', 'CS-0059610', 'D87726', 'Q28747', 'Beta -Nicotinamide adenine dinucleotide phosphate', '.beta.-Nicotinamide adenine dinucleotide phosphate', 'W-203016', '944A1E1D-E8B9-42AF-B61D-7C4242AB099A', 'ss-Nicotinamide adenine dinucleotide phosphate hydrate, NAPD', ""2'-(dihydrogenphosphate),5'.fwdarw.'-adenosine5'-(trihydrogendiphosphate"", '1-((2R,3R,4S,5R)-5-((((((((2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)-3-carbamoylpyridin-1-ium', '1-((2R,3R,4S,5R)-5-((((((2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)oxidophosphoryloxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)-3-carbamoylpyridinium', ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'->5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt"", ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt (9CI)"", ""Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-5'-ester with adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), inner salt (8CI)"", 'HY-F0002A', 'CS-4999', 'Disodium NADP', 'NADP+', 'NADP (disodium salt)', '24292-60-2']"	744.082729	-3.762639999999993	positive	mcebio	pluskal_mce_1D3_J15_id
NTNWOCRCBQPEKQ-YFKPBYRVSA-N	NTNWOCRCBQPEKQ	CN=C(N)NCCCC(N)C(=O)O	CN=C(N)NCCC[C@H](N)C(=O)O	Tilarginine	"['Tilarginine', 'Targinine', 'L-NMMA', 'L-Monomethylarginine', '17035-90-4', 'N-Monomethyl-L-arginine', 'NG-Monomethyl-L-arginine', 'omega-N-METHYLARGININE', 'N(G)-Monomethyl-L-arginine', 'N-Methylarginine', 'omega-N-Monomethylarginine', 'N(G)-Methylarginine', 'NG-Methylarginine', 'L-NG-Monomethyl Arginine', 'Tilarginine [INN]', 'NG-monomethyl-L-argine', 'L-Targinine', 'N(omega)-methyl-L-arginine', 'Ngamma-Monomethyl-L-arginine', 'N-omega-monomethyl-L-arginine', ""(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid"", '(S)-2-Amino-5-(3-methylguanidino)pentanoic acid', 'Nw-methyl-L-arginine', 'N5-(Methylamidino)-L-ornithine', 'N(5)-(methylamidino)-L-ornithine', '.omega.-n-methylarginine', 'N5-(N-methylcarbamimidoyl)-L-ornithine', 'N(5)-(N-methylcarbamimidoyl)-L-ornithine', '27JT06E6GR', 'CHEMBL256147', 'N(5)-[imino(methylamino)methyl]-L-ornithine', 'CHEBI:28229', 'L-Arginine, 2', ""(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid"", '(2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid', 'H-Arg(me)-OH', 'Nomega-Monomethyl-L-arginine Acetate', 'Arginine, L-NG-Monomethyl', 'targinina', 'targininum', 'tilarginina', 'tilargininum', 'CHEMBL1835117', 'Targinine [BAN]', 'H-Arg(Me)-OH acetate salt', 'L-NMMA;Tilarginine;Targinine', 'NCGC00024780-01', 'NCGC00024780-04', 'UNII-27JT06E6GR', 'N(sup G)-Monomethyl-L-arginine', 'N(5)-(metilamidino)-L-ornitina', 'Tocris-0771', 'L-NG-Monomethylarginine', '8-monomethyl l-arginine', 'L-NMA', ""2-Amino-5-(N''-methyl-guanidino)-pentanoic acid"", 'N5-[Imino(methylamino)methyl]-L-ornithine', 'Spectrum3_001937', 'Spectrum3_001957', 'Lopac-M-7033', 'n-omega-methyl-l-arginine', 'N omega-methyl-L-arginine', 'targinine (deprecated INN)', 'N(G)-monomethyl L-arginine', 'TILARGININE [MART.]', 'Lopac0_000750', 'BSPBio_003537', 'BSPBio_003557', 'NMMA, 2', 'N(G)-mono-methyl-L-arginine', 'L-N.gamma.-Monomethylarginine', 'N-gamma-monomethyl-L-arginine', 'SCHEMBL315843', 'NG-METHYLARGININE [MI]', 'acide (2S)-2-amino-5-(3-methylguanidino)pentanoique', 'DTXSID3040560', 'BDBM92900', 'GTPL11467', 'KBio3_002795', 'KBio3_002876', 'CHEBI:124959', '(2S)-2-amino-5-{[imino(methylamino)methyl]amino}pentanoic acid', 'BDBM50230993', 'BDBM50441055', 'AKOS022181072', 'Ornithine, N5-(methylamidino)-, L-', 'CCG-204835', 'DB11815', 'N(sup 6)-(Methylamidino)-L-ornithine', 'SDCCGSBI-0050728.P002', 'NCGC00015698-01', 'NCGC00024780-02', 'NCGC00024780-03', 'NCGC00024780-08', 'NCGC00178003-01', 'N~5~-(N-methylcarbamimidoyl)-L-ornithine', 'NS00068533', 'L-Ornithine, N5-(imino(methylamino)methyl)-', 'C03884', '(S)-2-Amino-5-(3-methylguanidino)pentanoicacid', 'EN300-8092850', '(S)-2-amino-5-(2-methylguanidino)pentanoic acid', '(2S)-2-amino-5-(3-methylcarbamimidamido)pentanoic acid', ""(R)-2-Amino-5-(N''-methyl-guanidino)-pentanoic acid"", ""(S)-2-Amino-5-(N''-methyl-guanidino)-pentanoic acid"", 'L-ORNITHINE, N(SUP 5)-(IMINO(METHYLAMINO)METHYL)-', '(2S)-2-AMINO-5-((METHYLCARBAMIMIDOYL)AMINO)PENTANOIC ACID', '53308-83-1', 'L-NMMA (acetate)', 'Tilarginine Acetate', 'L-NMMA acetate', 'NG-Monomethyl-L-arginine acetate', 'NG-Methyl-L-arginine acetate salt', 'Targinine acetate', 'Tilarginine acetate [USAN]', 'ANO-1020', 'Ng-methylarginine acetate', 'DTXSID7045780', '2FL3530AF2', 'L-Ornithine, N5-[imino(methylamino)methyl]-[CAS]', 'N-Omega-monomethyl-L-arginine acetate', ""(E)-Nw'-methyl-L-arginine compound with acetic acid (1:1)"", 'Tilarginine acetate (USAN)', 'DTXCID5025780', 'SMR000449329', 'CAS-53308-83-1', 'UNII-2FL3530AF2', '(2S)-2-Amino-5-((methylcarbamimidoyl)amino)pentanoic acid monoacetate', '(2S)-2-Amino-5-[(methylcarbamimidoyl)amino]pentanoic acid monoacetate', 'N(G)-Methyl-L-arginine acetate', 'NCGC00094091-01', 'ANO 1020', 'Tilarginine acetate;Methylarginine acetate', 'MFCD00069311', 'NG-MONOMETHYL-L-ARGININEACETATE', 'Methylarginine acetate', 'H-Arg(Me)-OH.AcOH', 'MLS000758278', 'MLS001401412', 'MLS002172472', 'N5-(Imino(methylamino)methyl)-L-ornithine monoacetate', 'SCHEMBL1321022', ""acetic acid;(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid"", 'C7H16N4O2.CH3CO2H', 'CHEMBL1256175', 'Nomega-Methyl-L-arginine Acetate', 'L-Ornithine, N5-(imino(methylamino)methyl)-, monoacetate', 'HMS2051M15', 'HMS2235N20', 'HMS3262E22', 'Tox21_111246', 'Tox21_113520', 'Tox21_113578', 'Tox21_500750', 'HB1353', 'HY-18732A', 's7920', 'AKOS024458640', 'NG-METHYLARGININE ACETATE [MI]', 'CCG-100805', 'CCG-222054', 'LP00750', 'NC00055', 'N(omega)-Monomethyl-L-Arginine Acetate', 'NCGC00261435-01', 'CS-0014213', 'EU-0100750', 'M1365', 'D09018', 'D91492', 'M 7033', 'L-NG-Monomethylarginine, Acetate Salt (L-NMMA)', 'SR-01000597858', 'NG-Methyl-L-arginine acetate salt, >=98% (TLC)', 'SR-01000597858-1', 'Q27254685', 'L-ORNITHINE, N(SUP 5)-(IMINO(METHYLAMINO)METHYL)-, MONOACETATE', '(S)-2-amino-5-(3-methylguanidino)pentanoic acid compound with acetic acid (1:1)', 'Tilarginine (acetate); Methylarginine (acetate)', 'Tilarginine', 'L-NMMA (acetate)', '53308-83-1']"	188.127326	-1.287399999999998	both	mcebio	pluskal_mce_1D3_J15_id
FEWJPZIEWOKRBE-UHFFFAOYSA-N	FEWJPZIEWOKRBE	O=C(O)C(O)C(O)C(=O)O	O=C(O)C(O)C(O)C(=O)O	DL-Tartaric acid	['DL-Tartaric acid', '2,3-Dihydroxysuccinic acid', 'tartaric acid', '2,3-Dihydroxybutanedioic acid', '526-83-0', '133-37-9', 'Racemic acid', 'Uvic acid', 'Traubensaure', 'Racemic tartaric acid', 'DL-Tartrate', 'Paratartaric acid', 'Paratartaric aicd', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-', 'Resolvable tartaric acid', 'NSC62778', 'Tartaric acid D,L', 'Baros', 'CHEBI:15674', 'dl-2,3-dihydroxybutanedioic acid', '(2RS,3RS)-Tartaric acid', 'tartrate', 'E-7050 (2S,3S)-2,3-dihydroxysuccinic acid', 'NSC 148314', 'Tartaric acid, L-(+)-', '2,3-dihydroxy-succinic acid', 'C4H6O6', '1007601-97-9', 'Butanedioic acid, 2,3-dihydroxy-(R*,R*)-(.+/-.)-', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-', 'Tartaric acid (VAN)', 'Kyselina vinna [Czech]', 'NSC155080', 'Tartaric acid [USAN:JAN]', '2,3-Dihydrosuccinic acid', '(.+-.)-Tartaric acid', 'DTXSID5046986', 'd-alpha,beta-Dihydroxysuccinic acid', 'MFCD00071626', 'NSC-148314', 'Kyselina 2,3-dihydroxybutandiova [Czech]', '(+) tartaric acid', '(-) tartaric acid', '1,2-dicarboxylic acid', 'WLN: QVYQYQVQ', '(-) D-Tartaric acid', 'Sal tartar (Salt/Mix)', 'Tartaric acid, (DL)-', 'Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, [S-(R*,R*)]-', 'Malic acid, 3-hydroxy-', '2,3-Dihydroxysuccinicacid', 'Succinic acid,3-dihydroxy', 'SCHEMBL848', 'bmse000167', 'Succinic acid,3-dihydroxy-', '(.+/-.)-Tartaric acid', 'Oprea1_827092', 'TARTARIC ACID, (L)', 'Tartaric acid, (.+-.)-', 'Butanedioic acid,3-dihydroxy-', 'CHEMBL333714', 'Dihydroxysuccinic acid, (DL)-', 'Tartaric acid, (.+/-.)-', 'DTXCID3026986', 'DTXSID501031477', 'HMS3370M15', '(+)-2,3-dihydroxybutanedioic acid', 'BCP14303', 'Tox21_302052', 'MFCD00064206', 'NSC133735', 'NSC148314', 'NSC608773', 's2997', '2,3-Dihydroxysuccinic acid, (DL)-', '3-carboxy-2,3-dihydroxypropanoic acid', 'AKOS000120086', 'AKOS016844048', 'NSC-133735', 'NSC-608773', 'SB44180', 'SB44181', 'SMP2_000051', 'd-.alpha.,.beta.-Dihydroxysuccinic acid', 'NCGC00256063-01', 'NCGC00347131-03', 'AS-10983', 'CAS-133-37-9', 'NCI60_001102', '(+)-2,3-dihydroxy-1,4-butanedioic acid', 'AM20110247', 'CS-0022654', 'FT-0624346', 'FT-0625514', 'FT-0628018', 'FT-0628243', 'FT-0656080', 'FT-0772946', 'FT-0773804', 'NS00078822', 'NS00079339', 'NS00079739', 'T0001', '(+/-)-2,3-dihydroxy-1,4-butanedioic acid', 'EN300-19175', 'A22866', 'Butanedioic acid,3-dihydroxy- [R-(R*,R*)]-', 'A829202', 'Q194322', 'Butanedioic acid,3-dihydroxy-, (R*,R*)-(.+-.)-', 'F2191-0230', 'Z104473036', '1,2-Dihydroxyethane-1,2-dicarboxylic acid;2,3-Dihydrosuccinic acid', '(2S,3S)-(-)-Tartaric acid; D(-)-Threaric acid;D(-)-Dihydroxysuccinic acid', 'Copper, mixt. with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid monopotassium salt', 'Acidum tartaricum', 'Butanedioic acid, 2,3-dihydroxy-, (2R,3R)-rel-', '868-14-4', '(2R,3R)-2,3-Dihydroxybernsteinsaeure', '1,2-Dihydroxyethane-1,2-dicarboxylic acid', 'AI3-06298', 'laevo-(+)-tartaric acid', 'dextro,laevo-tartaric acid', 'L+Tartaric Acid FCC, NF, USP', 'BBL011588', 'STK387106', 'DB-016129', 'DB-016159', 'DB-042899', '6106-24-7', 'Tartaric acid (disodium dihydrate)', 'Disodium tartrate dihydrate', 'Sodium tartrate', 'Sodium tartrate dibasic dihydrate;Sodium tartrate dihydrate', 'D-sodium tartrate', 'disodium 2,3-dihydroxybutanedioate dihydrate', 'Tartaric acid disodium dihydrate', 'Sodium 2,3-dihydroxysuccinate dihydrate', 'AS-83586', 'DB-015018', 'J-524259', 'Sodium tartrate dibasic dihydrate; Sodium tartrate dihydrate', 'DL-Tartaric acid', 'Tartaric acid (disodium dihydrate)', '6106-24-7']	150.016438	-2.1226	negative	mcebio	pluskal_mce_1D3_J15_id
YIQPUIGJQJDJOS-UHFFFAOYSA-N	YIQPUIGJQJDJOS	c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1	c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1	Plerixafor	"['Plerixafor', '110078-46-1', 'Mozobil', 'AMD3100', '1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene', 'Amd 3100', 'bicyclam JM-2987', 'SDZ SID 791', 'Plerixafor hydrochloride', 'plerixafor (amd3100)', 'AMD-3100', 'JM3100', 'plerixaforum', 'JKL 169', 'JM 3100', '1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane', 'UNII-S915P5499N', 'JM-3100', 'S915P5499N', 'CHEMBL18442', 'CHEBI:125354', 'DTXSID70869520', ""1,1'-[1,4-Phenylenebis(methylene)]bis-1,4,8,11-tetraazacyclotetradecane"", 'MFCD05662218', 'SID791', '1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane', ""1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]"", ""1,4,8,11-Tetraazacyclotetradecane, 1,1'-(1,4-phenylenebis(methylene))bis-"", 'PLERIXAFOR (MART.)', 'PLERIXAFOR [MART.]', ""1,1'-(benzene-1,4-diyldimethanediyl)bis(1,4,8,11-tetraazacyclotetradecane)"", ""1,1'-(1,4-PHENYLENEBIS(METHYLENE))BIS-1,4,8,11-TETRAAZACYCLOTETRADECANE"", 'Mozobil (TN)', 'Plerixafor [USAN]', 'Plerixafor [USAN:INN:BAN]', ""1,1'-(1,4-phenylenebis(methylene))bis(1,4,8,11-tetraazacyclotetradecane)"", ""1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)"", 'GNA & AMD-3100', 'HHA & AMD-3100', '1-((4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl)methyl)-1,4,8,11-tetrazacyclotetradecane', 'JM 2987', 'PLERIXAFOR [MI]', 'PLERIXAFOR [INN]', 'PLERIXAFOR [JAN]', 'PLERIXAFOR [VANDF]', 'PLERIXAFOR [WHO-DD]', 'SCHEMBL19038', 'GTPL844', 'Plerixafor (JAN/USAN/INN)', 'PLERIXAFOR [EMA EPAR]', 'PLERIXAFOR [ORANGE BOOK]', 'DTXCID60817494', 'L03AX16', 'AMD-3100 (CXCR4)', 'YIQPUIGJQJDJOS-UHFFFAOYSA-N', 'BCPP000104', 'BCP02337', 'EX-A1762', 'BDBM50035696', 'NSC754363', 'NSC761388', 's8030', ""1,1'-(1,4-phenylenebis-(methylene))-bis-1,4,8,11-tetraazacyclotetradecane"", ""1,1'-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-tetraaza-cyclotetradecane}"", 'AKOS005266706', 'CCG-269710', 'CS-0451', 'DB06809', 'NSC-754363', 'NSC-761388', 'NCGC00165722-01', 'NCGC00165722-02', 'NCGC00165722-03', ""1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] & Galanthus nivalis agglutinin (GNA)"", 'AC-26837', 'AS-42504', 'HY-10046', 'SY042073', 'NS00004748', 'P2678', 'A25446', 'D08971', 'EN300-187119', 'AB01566900_01', 'A809618', 'L000104', 'Q905835', 'SR-01000941593', 'J-503718', 'SR-01000941593-1', ""11''''-xylyl bis-1,4,8,11-tetraazacyclotetradecane"", 'BRD-K33240821-367-01-8', 'Z1889837352', ""1,1'-(1,4-Phenylenebis(methylene))-bis-1,4,8,11-tetraazacyclotetradecane"", ""1,1'-(1,4-Phenylenebismethylene)bis(1,4,8,11-tetraazacyclotetradecane)"", ""1,1''''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-tetraaza-cyclotetradecane}"", ""1,1'[1,4-phenylene-bis-(methylene)]-bis-1,4,8,11-tetraazacyclotetradecane"", ""1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] & Hippeastrum hybrid agglutinin( HHA)"", '1,4,8,11-tetraazacyclotetradecanyl[4-(1,4,8,11-tetraazacyclotetradecanylmethyl)phenyl]methane', '1,4,8,11-tetraazacyclotetradecanyl[4-(1,4,8,11-tetraazacyclotetradecanylmethyl)phenyl]methane(8HBr.2H2O)', '1,4-bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrochloride;Plerixafor octahydrochloride', '1-({4-[(1,4,8,11-tetraazacyclotetradecan-1-yl)methyl]phenyl}methyl)-1,4,8,11-tetraazacyclotetradecane', '11-{4-[4,8, 11-1,4,8,11tetraaza-cyclotetradec-1-ylmethyl]-benzyl}-1,4,8,11tetraaza-cyclotetradecane-1,4,8-tricarboxylic acid tri-tert-butyl ester', 'FT-0660392', 'FT-0673966', '155148-31-5', 'Plerixafor (octahydrochloride)', 'Plerixafor Octahydrochloride', 'Plerixafor hcl', 'Plerixafor 8HCl (AMD3100 8HCl)', 'Sid 791', 'AMD 3100 octahydrochloride', 'Plerixafor 8HCl', 'AMD3100 octahydrochloride', '1,4-bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrochloride', 'SDZ-SID-791', 'SID791 octahydrochloride', 'JM3100 octahydrochloride', 'AMD3100 octahydrochloride hydrate', 'Bicyclam', ""1,1'-(1,4-Phenylenebis(methylene))bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride"", 'OD49913540', '155148-31-5 (HCl)', '1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;octahydrochloride', 'C28H54N8.8HCl', 'UNII-OD49913540', 'AMD-3100 Octahydrochloride', 'JM 3100 8HCl', 'CHEMBL2311028', 'Plerixafor 8HCl (DB06809)', 'Plerixafor Hydrochloride (1:8)', 'DTXSID20935148', 'BCP11743', 'HB2739', 'AKOS017343984', 'CCG-270485', 'CS-0321', ""1,4,8,11-Tetraazacyclotetradecane, 1,1'-(1,4-phenylenebis(methylene))bis-, octahydrochloride"", 'AC-32780', 'AS-19545', 'HY-50912', 'DB-010929', 'P2620', 'PLERIXAFOR OCTAHYDROCHLORIDE [WHO-DD]', 'Q27285584', 'CXCR4 Antagonist I, AMD3100 - CAS 155148-31-5', '1,1-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]', '1,4-bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzeneoctahydrochloride', ""1,1'-[1,4-Phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)--hydrogen chloride (1/8)"", ""1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE] HCL (1:8)"", ""1,1'-[1,4-Phenylenebis-(methylene)]- bis-(1,4,8,11-tetraazacyclotetradecane) octahydrochloride"", ""1,1'-[1,4-Phenylenebis-(methylene)]-bis-(1,4,8,11-tetraazacyclotetradecane) octahydrochloride"", 'AMD3100 (octahydrochloride); JM3100 (octahydrochloride); SID791 (octahydrochloride)', 'Plerixafor', 'Plerixafor (octahydrochloride)', '155148-31-5']"	502.447144	0.3063800000000066	missing	mcebio	pluskal_mce_1D3_J15_id
XGPBJCHFROADCK-UHFFFAOYSA-N	XGPBJCHFROADCK	Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1	Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1	CX-5461	['CX-5461', '1138549-36-6', 'CX5461', 'CX 5461', '2-(4-methyl-1,4-diazepan-1-yl)-N-((5-methylpyrazin-2-yl)methyl)-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1,8]naphthyridine-6-carboxamide', 'Pidnarulex', '3R4C5YLB9I', '2-(4-Methyl-1,4-diazepan-1-yl)-N-((5-methylpyrazin-2-yl)methyl)-5-oxo-5H-benzo(4,5)thiazolo(3,2-a)(1,8)naphthyridine-6-carboxamide', '2-(Hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-N-[(5-methyl-2-pyrazinyl)methyl]-5-oxo-5H-benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide', 'UNII-3R4C5YLB9I', '2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide', 'CS-0568', 'PIDNARULEX [INN]', 'CHEMBL4303309', 'SCHEMBL12254622', 'CHEBI:95090', 'DTXSID20150591', 'CHEBI:156287', 'HMS3426K15', 'BCP02547', 'EX-A1303', 'NSC782164', 's2684', 'AKOS026750351', 'BCP9000561', 'NSC-782164', 'SB17209', 'NCGC00346627-01', 'NCGC00346627-04', 'NCGC00346627-08', 'AC-32745', 'AS-16363', 'BC168026', 'CX-5461?', 'HY-13323', 'H11164', 'J-506426', 'CX-5461,CAS:1138549-36-6', 'Q27166854', '2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-5H-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide', '2-(Hexahydro-4-methyl-1h-1,4-diazepin-1-yl)-n-[(5-Methyl-2-pyrazinyl)methyl]-5-oxo-5h-Benzothiazolo[3,2-a][1,8]naphthyridine-6-carbo xamide', '5H-BENZOTHIAZOLO(3,2-A)(1,8)NAPHTHYRIDINE-6-CARBOXAMIDE, 2-(HEXAHYDRO-4-METHYL-1H-1,4-DIAZEPIN-1-YL)-N-((5-METHYL-2-PYRAZINYL)METHYL)-5-OXO-', 'Pidnarulex [WHO-DD]', '2-(4-Methyl-1,4-diazepan-1-yl)-N-((5-methylpyrazin-2-yl)methyl)-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1', '2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]', 'CX-5461 dihydrochloride', 'CX-5461 (dihydrochloride)', 'MS-30479', 'F82219', 'CX-5461', 'CX-5461 dihydrochloride', None]	513.194694	2.516820000000001	positive	mcebio	pluskal_mce_1D3_J16_id
MPBVHIBUJCELCL-UHFFFAOYSA-N	MPBVHIBUJCELCL	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	Ibandronic Acid	"['Ibandronic Acid', 'Ibandronate', '114084-78-5', 'Bondronat', 'Bonviva', 'Boniva', 'Bondenza', 'Acid ibandronico', 'Ibandronic Acid Teva', 'Iasibon', 'Ibandronic Acid Accord', 'Ibandronic Acid Sandoz', '(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid', '{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid', '[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid', 'UNII-UMD7G2653W', 'UMD7G2653W', 'Ibandronic acid (INN)', '(1-Hydroxy-3-(methylpentylamino)propylidene)diphosphonic acid', 'CHEMBL997', 'NSC-722623', 'DTXSID5048340', 'Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-', 'Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-', 'NSC 722623', 'BFQ', 'IBANDRONIC ACID [INN]', 'Ibandronic acid [INN:BAN]', 'IBANDRONIC ACID (MART.)', 'IBANDRONIC ACID [MART.]', 'Bisphosphonate 2', ""Phosphonic acid, P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-"", '[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphono-propyl]phosphonic acid', 'SR-05000001496', 'R484', 'C9H23NO7P2', 'acide ibandronique', 'acidum ibandronicum', '1-hydroxy-3-(methylpentylamino)propylidene bisphosphonic acid', '[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID', 'IBANDRONATE [VANDF]', 'SCHEMBL9183', 'IBANDRONIC ACID [MI]', 'BPH 24', 'GTPL3059', 'JMC515594 Compound 53', 'DTXCID6028315', 'BDBM12577', 'HY-B0515A', 'IBANDRONIC ACID [WHO-DD]', 'M05BA06', 'MPBVHIBUJCELCL-UHFFFAOYSA-N', 'HMS2090A13', 'IBANDRONIC ACID [EMA EPAR]', 'BCP13798', 'AC-521', 'MFCD00868772', ""P,P'-[1-Hydroxy-3-(methylpentylamino)propylidene]bisphosphonic Acid"", 'AKOS015855723', 'DB00710', 'AS-12948', 'NS00014340', 'D08056', 'EN300-304883', 'AB01275485-01', 'A803131', 'Q166825', 'J-003052', 'SR-05000001496-1', 'SR-05000001496-2', 'BRD-K08681769-323-01-1', '1-hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyldiphosphonic acid', '{1-hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid)', '[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphono-propyl]phosphonic acid; sodium', 'ACT05527', 'FT-0602640', 'FT-0670253', '138926-19-9', 'Ibandronate (Sodium Monohydrate)', 'Ibandronate sodium monohydrate', 'IBANDRONATE SODIUM', 'Ibandronate sodium hydrate', 'Ibandronate sodium [USAN]', 'Ibandronic Acid Sodium Salt', 'Ibandronic sodium monohydrate', 'J12U072QL0', 'NSC-759815', 'BM-21.0955', 'BM-210955', 'Ibandronate sodium (USAN)', ""Phosphonic acid, P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt, hydrate (1:1:1)"", 'Ibandronate sodium hydrate (JAN)', 'IBANDRONATE SODIUM HYDRATE [JAN]', 'Monosodium [1-hydroxy-3-(methylpentylamino)propane-1,1-diyl]diphosphonate monohydrate', 'Sodium trihydrogen (1-hydroxy-3-(methylpentylamino)propylidene)diphosphonate, monohydrate', 'sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate', 'RPR-102289A', 'Destara', 'UNII-J12U072QL0', 'Ibandronate sodium [USAN:JAN]', 'Bondronat (TN)', 'BM 21.0955Na.H2O', ""PHOSPHONIC ACID, P,P'-(1-HYDROXY-3-(METHYLPENTYLAMINO)PROPYLIDENE)BIS-, SODIUM SALT, HYDRATE (1:1:1)"", 'Bonviva (TN)', 'Boniva (TN)', 'CT-064', 'Ibandronatesodiummonohydrate', 'SCHEMBL1120210', 'CHEMBL3989569', 'DTXSID00930252', 'Ibandronate monosodium monohydrate', 'IBANDRONATE SODIUM [MART.]', 'ACT05524', 'BCP34266', 'HY-B0515', 'IBANDRONATE SODIUM [USP-RS]', 'MFCD00912167', 'RG-484', 'Ibandronate sodium monohydrate- Bio-X', 'AKOS015994672', 'AKOS025392160', 'DP-R206 COMPONENT IBANDRONATE', 'CCG-213317', 'Ibandronic acid sodium salt monohydrate', 'KS-1071', 'NSC 759815', 'IBANDRONATE SODIUM [ORANGE BOOK]', 'sodium hydrate hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate', 'Sodium Trihydrogen [1-Hydroxy-3-(methylpenthylamino)propylidene]diphosphonate Monohydrate', 'BM 21.0955 NA H20', 'BI164527', 'BM-21.0955 monosodium salt monohydrate', 'Ro-200-5450', 'SY067147', 'Ibandronic acid monosodium salt monohydrate', 'BM 21.0955 . Na . H2O', 'DB-042458', 'FT-0627172', 'R-484', 'BM-210955; RPR-102289A', 'C72551', 'D04486', 'EN300-119513', 'IBANDRONIC ACID (AS SODIUM IBANDRONATE)', 'IBANDRONATE MONOSODIUM MONOHYDRATE [WHO-DD]', 'IBANDRONATE SODIUM MONOHYDRATE [EP MONOGRAPH]', 'IBANDRONIC ACID SODIUM SALT MONOHYDRATE [MI]', 'J-007198', 'Q27281013', 'Z1521553718', '[1 -Hydroxy-3-(methylpentylamino)-propylidene]bisphosphonic acid sodium salt', 'sodium hydrogen (1-hydroxy-3-(methyl(pentyl)amino)-1-phosphonopropyl)phosphonate hydrate', 'sodium hydrogen-1-hydroxy-3-(methyl(pentyl)amino)-1-phosphonopropylphosphonate hydrate', 'Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-, monosodium salt, monohydrate', 'Sodium hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate--water (1/1/1)', 'Ibandronic Acid', 'Ibandronate (Sodium Monohydrate)', '138926-19-9']"	319.094975	0.4999999999999996	both	mcebio	pluskal_mce_1D3_J16_id
WQXNXVUDBPYKBA-YFKPBYRVSA-N	WQXNXVUDBPYKBA	CC1=NCCC(C(=O)O)N1	CC1=NCC[C@@H](C(=O)O)N1	ectoine	['ectoine', '96702-03-3', 'L-Ectoine', '(S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid', 'Thp(B)', '(S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid', '7GXZ3858RY', 'CHEBI:27592', '(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid', '(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid', 'ectoin', '(S)-2-Methyl- 1,4,5,6-tetrahydropyrimidine-4-carboxylic acid', '(+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid', 'UNII-7GXZ3858RY', 'SMR000127407', 'Ectoine, primary pharmaceutical reference standard', 'MFCD03419286', 'NSC-614616', '(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate', '4CS', 'Ectoine, osmoprotectant', 'ECTOIN [INCI]', 'ECTOINE [MI]', '4-Pyrimidinecarboxylicacid, 3,4,5,6-tetrahydro-2-methyl-, (4S)-', 'ECTOINE [WHO-DD]', 'SCHEMBL93532', 'US9138393, Ectoine', 'US9144538, Ectoine', 'MLS001332487', 'MLS001332488', 'CHEMBL1230264', 'DTXSID50869280', 'WQXNXVUDBPYKBA-YFKPBYRVSA-N', 'BDBM181140', 'Ectoine, >=95.0% (HPLC)', '(4S)-3,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid', 'EX-A1678', '4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (4S)-', 's5591', 'AKOS006348056', 'AKOS027427031', 'CCG-266161', 'DS-3343', 'NSC 614616', 'AC-33942', 'HY-107784', 'CS-0030647', 'E1372', 'NS00077626', 'C06231', 'I11596', 'Q414414', '(S)-1,4,5,6-tetrahydro-2-methyl-4-pyrimi-dinecarboxylic acid', '(s)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid', '(S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4 carboxylic acid', '(6S)-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-6-carboxylate', '4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (+)-', 'Ectoine (2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid)', 'ectoine', 'Ectoine', '96702-03-3']	142.074228	-0.1486999999999998	both	mcebio	pluskal_mce_1D3_J16_id
NIGWMJHCCYYCSF-UHFFFAOYSA-N	NIGWMJHCCYYCSF	NC(Cc1ccc(Cl)cc1)C(=O)O	NC(Cc1ccc(Cl)cc1)C(=O)O	Fenclonine	['Fenclonine', '7424-00-2', '4-Chloro-DL-phenylalanine', 'DL-4-Chlorophenylalanine', '2-amino-3-(4-chlorophenyl)propanoic acid', 'p-chlorophenylalanine', 'Fenchlonine', '4-Chlorophenylalanine', 'Fenclonin', 'DL-p-Chlorophenylalanine', 'DL-PCPA', 'DL-3-(p-Chlorophenyl)alanine', 'C-Pal', 'para-Chlorophenylalanine', 'CP-10188', 'H-DL-PHE(4-CL)-OH', 'Phenylalanine, 4-chloro-', 'CP-10,188', 'DL-Phenylalanine, 4-chloro-', 'Alanine, 3-(4-chlorophenyl)-, DL-', 'p-Chloro-DL-phenylalanine', '2-Amino-3-(4-chlorophenyl)propionic acid', 'CP 10,188', 'NSC 77370', 'NSC-77370', 'P-chlorophenylalanine, dl-', 'R5J7E3L9SP', 'H-P-CHLORO-DL-PHE-OH', 'DTXSID4045139', 'MFCD00002601', 'NCGC00015255-04', 'CP 10188', 'DL-PHE(4-CL)-OH', 'DTXCID2025139', 'Fencloninum [INN-Latin]', 'Fenclonina [INN-Spanish]', '(RS)-2-Amino-3-(4-chloro-phenyl)-propionic acid;H-4-Chloro-DL-Phe-OH;Fenclonine;PCPA', 'CAS-7424-00-2', 'SR-01000075543', 'EINECS 231-051-9', 'ALANINE, 3-(p-CHLOROPHENYL)-', 'UNII-R5J7E3L9SP', 'BRN 2805758', 'AI3-62057', 'ALANINE, 3-(p-CHLOROPHENYL)-, DL-', 'MFCD00079675', 'HSDB 7747', 'Parachlorophenylalanine', 'p-CPA', 'Spectrum_001188', '4-Chlorophenylalanine #', 'FENCLONINE [INN]', 'Spectrum2_001479', 'Spectrum3_001766', 'Spectrum4_000863', 'Spectrum5_001312', 'FENCLONINE [HSDB]', 'FENCLONINE [USAN]', '(y)-p-Chlorophenylalanine', '(?)-p-Chlorophenylalanine', 'FENCLONINE [MART.]', 'Lopac0_000286', 'SCHEMBL26382', 'BSPBio_003231', 'KBioGR_001525', 'KBioSS_001668', '(+/-)-p-Chlorophenylalanine', 'DivK1c_000873', 'SPECTRUM1502162', 'SPBio_001437', '(A+/-)-p-Chlorophenylalanine', '(.+-.)-p-Chlorophenylalanine', 'GTPL5240', '(.+/-.)-p-Chlorphenylalanine', 'CHEMBL1256351', '(.+/-.)-p-Chlorophenylalanine', 'BDBM82270', 'HMS502L15', 'KBio1_000873', 'KBio2_001668', 'KBio2_004236', 'KBio2_006804', 'KBio3_002731', '4-Chloro-dl-.beta.-phenylalanine', 'CHEBI:110187', 'NINDS_000873', 'HMS3260J14', 'HY-B1368', 'NSC77370', 'Tox21_110114', 'Tox21_500286', 'CCG-39197', 's4586', 'AKOS000183864', 'AKOS016050371', 'Tox21_110114_1', 'AB00241', 'AB02502', 'AB03058', 'AC-9879', 'CS-4900', 'LP00286', 'SDCCGSBI-0050274.P003', 'IDI1_000873', 'NCGC00015255-03', 'NCGC00015255-05', 'NCGC00015255-06', 'NCGC00015255-07', 'NCGC00015255-08', 'NCGC00015255-09', 'NCGC00015255-13', 'NCGC00024889-02', 'NCGC00024889-03', 'NCGC00024889-04', 'NCGC00024889-05', 'NCGC00260971-01', 'AS-49808', 'SY032852', 'SY035278', 'CAS_7424-00-2', 'AM20060839', 'EU-0100286', 'NS00081601', '( inverted question mark)-p-Chlorophenylalanine', 'C 6506', 'D04143', 'EN300-112373', 'N10776', 'AB00052283-03', 'AB00052283_04', 'J-300388', 'Q5443204', 'SR-01000075543-1', 'SR-01000075543-3', 'W-204245', 'BRD-A81615860-001-02-9', 'F2147-6563', 'Z317024982', '1991-78-2', 'MFCD00063065', 'BBL027391', 'STK735561', 'alpha-Amino-4-chlorobenzenepropionic acid', 'DB-013514', 'DB-042539', 'DB-042583', 'FT-0618213', 'FT-0618218', 'FT-0625406', 'Fenclonine ; 2-amino-3-(4-chlorophenyl)propanoic acid', '4-Chloro-DL-phenylalanine; PCPA; CP-10188', 'Fenclonine', 'Fenclonine', '7424-00-2']	199.040006	1.23969	both	mcebio	pluskal_mce_1D3_J16_id
VVQDWKDOESAGOM-UHFFFAOYSA-N	VVQDWKDOESAGOM	C=CC1=C(C)C2Cc3c(C)c(CCC(=O)O)c([nH]3)C(CC(=O)O)C3NC(Cc4c(CC)c(C)c(CC1N2)[nH]4)C(C)=C3C(=O)O	C=CC1=C(C)C2Cc3c(C)c(CCC(=O)O)c([nH]3)C(CC(=O)O)C3NC(Cc4c(CC)c(C)c(CC1N2)[nH]4)C(C)=C3C(=O)O	11006-34-1	['11006-34-1', 'Sodium copper chlorophyllin A', 'copper,trisodium,3-[(2S,3S)-20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate', '11006-34-1', 'Sodium copper chlorophyllin A', '11006-34-1']	604.326085	3.585560000000001	missing	mcebio	pluskal_mce_1D3_J16_id
ZKHQWZAMYRWXGA-KQYNXXCUSA-N	ZKHQWZAMYRWXGA	Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	Adenosine triphosphate	"['Adenosine triphosphate', '56-65-5', ""Adenosine 5'-triphosphate"", 'ATP', 'Triphosphaden', ""adenosine-5'-triphosphate"", 'Myotriphos', 'Striadyne', 'Triadenyl', 'Atriphos', 'Atipi', 'Glucobasin', 'Adephos', 'Adetol', 'Adynol', ""Adenosine 5'-(tetrahydrogen triphosphate)"", ""5'-Atp"", 'Triphosaden', 'Adenylpyrophosphoric acid', 'Triphosphoric acid adenosine ester', ""Adenosine 5'-triphosphoric acid"", 'ATP (nucleotide)', 'Cardenosine', 'Fosfobion', 'Adenosintriphosphorsaeure', 'Ara-ATP', 'adenosine-triphosphate', ""Ado-5'-P-P-P"", 'H4atp', ""9-beta-D-Arabinofuranosyladenine 5'-triphosphate"", 'CHEBI:15422', 'adenylpyrophosphate', ""Adenosine, 5'-(tetrahydrogen triphosphate)"", ""adenosine 5' triphosphate"", '3-Methylbenzo[d]thiazol-3-iuM chloride', 'CHEMBL14249', '8L70Q75FXE', 'DTXSID6022559', '((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', '119439-06-4', 'NCGC00163309-01', '126827-79-0', '({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid', '126339-06-8', 'ATP disodium salt hydrate', 'Phosphobion', '51963-61-2', 'C10H16N5O13P3', '11016-17-4', 'EINECS 200-283-2', 'UNII-8L70Q75FXE', 'MFCD00065467', ""adenosine-5'-triphosphoric acid"", '1kxp', '1mau', '1maw', '1vjc', '1vjd', '1xsc', '1yid', '2cbz', '2fgh', 'Adenylpyrophosphorate', 'Triphosadenine (DCF)', '1gz3', '1gz4', '1r0x', '1y8p', 'BDBM2', '3h-adenosine triphosphate', '-beta-D-ribofuranosyl]-', 'Adenosine triphosphate/ATP', 'bmse000006', 'bmse000854', 'bmse000993', 'Epitope ID:135612', ""Adenosine 5'-triphosphorate"", 'SCHEMBL8979', 'DTXCID302559', 'GTPL1713', '1b38', '1b39', '1m83', '1r10', '1t44', 'Bio1_000406', 'Bio1_000895', 'Bio1_001384', 'ADENOSINE TRIPHOSPHATE [MI]', 'AMY22292', 'HY-B2176', 'Tox21_112044', 'ADENOSINE TRIPHOSPHATE [INCI]', 'BDBM50366480', 's5260', 'ADENOSINE TRIPHOSPHATE [VANDF]', 'ADENOSINE TRIPHOSPHATE [MART.]', 'AKOS022179934', 'ADENOSINE TRIPHOSPHATE [WHO-DD]', 'CS-7674', 'DB00171', 'CAS-56-65-5', ""Adenosine 5'-triphosphate; Triphosphaden"", '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate', ""5'-(tetrahydrogen triphosphate) Adenosine"", 'AC-32151', 'AS-19204', 'NS00074063', 'C00002', 'D08646', 'D70159', 'Q80863', 'EN300-1073142', 'A831137', 'W-105506', 'A9788C43-4BC5-46E2-8560-41C5FA7D3AA3', '9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate', '[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate;((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid', '9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-', 'ACT02649', 'DB-022415', '987-65-5', 'ATP (disodium salt)', 'HY-B0345A', ""Adenosine 5'-triphosphate (disodium salt); Disodium adenosine triphosphate"", 'Adenosine triphosphate', 'ATP (disodium salt)', '987-65-5']"	506.995745	-2.4380300000000013	missing	mcebio	pluskal_mce_1D3_J16_id
ACFIXJIJDZMPPO-NNYOXOHSSA-N	ACFIXJIJDZMPPO	NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)C=CC1	NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1	NADPH	"['NADPH', '53-57-6', 'TPNH', 'Dihydronicotinamide-adenine dinucleotide phosphate', 'beta-NADPH', '2646-71-1', 'CHEBI:16474', 'Reduced Nicotinamide Adenine Dinucleotide Phosphate', 'Reduced triphosphopyridine nucleotide', '381Q4X082D', 'Dihydrocodehydrogenase II', 'dihydronicotinamide adenine dinucleotide phosphate', 'reduced nicotinamide-adenine dinucleotide phosphate', '[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate', 'Nicotinamide-adenine dinucleotide phosphate, reduced', 'NADPH2', ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", 'dihydronicotinamide adenine dinucleotide-P', 'nadph hydride', 'UNII-381Q4X082D', 'NADP-reduced', 'EINECS 200-177-6', 'reduced Coenzyme II', 'reduced Cozymase II', 'b-NADPH', 'reduced Codehydrase II', 'beta-NADPH Tetrasodium', 'NADP REDUCED FOM', '.BETA.-NADPH', 'bmse000055', 'SCHEMBL2041', 'COENZYME II, REDUCED', 'CHEMBL407009', 'NADP REDUCED FORM [MI]', 'REDUCED CODEHYDROGENASE II', 'ACFIXJIJDZMPPO-NNYOXOHSSA-N', 'DTXSID001018921', 'Triphosphopyridine nucleotide reduced', 'DB02338', 'dihydrotriphosphopyridine nucleotide reduced', 'Nicotinamide-adenine-dinucleotide-phosphorate', 'NS00015230', 'b-Nicotinamide-adenine-dinucleotide-phosphorate', 'C00005', 'beta-Nicotinamide-adenine-dinucleotide-phosphorate', 'Nicotinamide-adenine-dinucleotide-phosphoric acid', 'reducednicotinamide-adenine dinucleotide phosphate', 'b-Nicotinamide-adenine-dinucleotide-phosphoric acid', 'Nicotinamide adenine dinucleotide phosphate - reduced', 'beta-Nicotinamide-adenine-dinucleotide-phosphoric acid', 'Q26841327', '.BETA.-NICOTINAMIDE-ADENINE-DINUCLEOTIDE-PHOSPHORIC ACID', '[(2R,3R,4R,5R)-2-(6-Aminopurin-9-yl)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid', ""2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate) Adenosine 5'-ester with 1,4-dihydro-1-b-D-ribofuranosylnicotinamide"", ""2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate) Adenosine 5'-ester with 1,4-dihydro-1-beta-delta-ribofuranosylnicotinamide"", ""2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}"", ""Adenosine 5'-(trihydrogen diphosphate) 2'-(dihydrogen phosphate) P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen diphosphate) 2'-(dihydrogen phosphate) P'-5'-ester with 1,4-dihydro-1-beta-delta-ribofuranosyl-3-pyridinecarboxamide"", ""ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), 2'-(DIHYDROGEN PHOSPHATE), P'->5'-ESTER WITH 1,4-DIHYDRO-1-.BETA.-D-RIBOFURANOSYL-3-PYRIDINECARBOXAMIDE"", ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'->5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'.fwdarw.5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogenphosphate), P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", 'NADPH (tetrasodium salt)', 'Sodium (2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-((((((((2R,3S,4R,5R)-5-(3-carbamoylpyridin-1(4H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryl)oxy)oxidophosphoryl)oxy)methyl)-4-hydroxytetrahydrofuran-3-yl phosphate', ""beta-Nicotinamide adenine dinucleotide 2'-phosphate reduced tetrasodium salt hydrate"", 'HY-F0003', 'NADPH reduced form tetrasodium salt', 'AKOS025147376', 'CS-4998', 'BP-58718', 'NADPH', 'NADPH (tetrasodium salt)', '2646-71-1']"	745.091102	-3.3784299999999963	missing	mcebio	pluskal_mce_1D3_J16_id
PULGYDLMFSFVBL-SMFNREODSA-N	PULGYDLMFSFVBL	CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccccc1)C(C)O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O	Nociceptin	['Nociceptin', 'Orphanin FQ', '170713-75-4', 'Orphanin FQ (swine)', 'Nociceptin/orphanin FQ', 'Nociceptin (1-17)', 'FGGFTGARKSARKLANQ', '7AYI9N34FF', 'CHEBI:80266', 'L-Glutamine, L-phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-L-alanyl-L-arginyl-L-lysyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-alanyl-L-asparaginyl-', 'Orphanin FQ (rat)', 'Orphanin FQ (human)', 'Human nociceptin', 'N-OFQ peptide', 'Nociceptin (human)', 'Orphanin FQ (pig)', 'nociceptin-orphanin FQ', 'UNII-7AYI9N34FF', 'orphanin-fq', 'NOCICEPTIN [MI]', 'CHEMBL396460', 'GTPL1681', 'DTXSID60168933', 'BDBM50004178', 'HB2424', 'AKOS024458690', 'C79H129N27O22', 'NCGC00167266-01', 'TS-10285', 'PheGlyGlyPheThrGlyAlaArgLysSerAlaArgLysLeuAlaAsnGln', 'Q4327722', 'Y-100028', 'PHE-GLY-GLY-PHE-THR-GLY-ALA-ARG-LYS-SER-UNK-ALA-ARG-LYS-LEU-ALA-ASN-GLN', 'L-Phe-Gly-Gly-L-Phe-L-Thr-Gly-L-Ala-L-Arg-L-Lys-L-Ser-L-Ala-L-Arg-L-Lys-L-Leu-L-Ala-L-Asn-L-Gln', 'L-phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-L-alanyl-L-arginyl-L-lysyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-alanyl-L-asparaginyl-L-glutamine', 'Orphanin FQOrphanin FQ', 'Nociceptin', 'Nociceptin', '170713-75-4']	1807.980549	-11.170379999999907	missing	mcebio	pluskal_mce_1D3_J16_id
KCXVZYZYPLLWCC-UHFFFAOYSA-N	KCXVZYZYPLLWCC	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	EDTA	"['EDTA', 'Edetic acid', 'Ethylenediaminetetraacetic acid', '60-00-4', 'Edathamil', 'Sequestrol', 'Versene', 'Havidote', 'Titriplex', 'EDTA acid', 'Versene acid', 'Endrate', 'Cheelox', 'Gluma cleanser', 'Sequestrene aa', 'Sequestric acid', 'Warkeelate acid', 'Komplexon ii', 'Tetrine acid', 'Quastal Special', 'Metaquest A', 'Trilon bw', 'Titriplex II', 'Hamp-ene acid', 'Cheelox BF acid', 'Trilon BS', 'Celon A', 'Celon ATH', 'Chelest 3A', 'Questex 4H', '(Ethylenedinitrilo)tetraacetic acid', 'Chemcolox 340', 'Universne acid', 'EDTA (chelating agent)', 'Dissolvine E', 'Vinkeil 100', 'Nullapon B acid', 'Nullapon bf acid', 'Nervanaid B acid', 'Perma kleer 50 acid', 'Clewat TAA', 'Ethylenedinitrilotetraacetic acid', 'Acide edetique', 'Acido edetico', 'Acidum edeticum', 'Caswell No. 438', 'Versenate', 'ICRF 185', 'Calcium disodium versenate', 'Ethylenebisiminodiacetic acid', ""Ethylenediamine-N,N,N',N'-tetraacetic acid"", 'SEQ 100', 'YD 30', 'Disodium EDTA', 'CCRIS 946', 'Chelaton 3', 'Ethylenebis(iminodiacetic acid)', 'HSDB 809', 'Acide ethylenediaminetetracetique', 'ETHYLENEDIAMINE TETRAACETIC ACID', 'Cheladrate', 'Edetate calcium', 'Edetate disodium', 'Acide edetique [INN-French]', 'Acido edetico [INN-Spanish]', 'Acidum edeticum [INN-Latin]', 'Acetic acid, (ethylenedinitrilo)tetra-', 'EPA Pesticide Chemical Code 039101', 'Ethylenediaminetetraacetate', 'Kyselina ethylendiamintetraoctova', 'Tricon bw', 'Acid, Edetic', 'AI3-17181', 'H4edta', '3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-', ""Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-"", '470462-56-7', 'EINECS 200-449-4', 'UNII-9G34HU7RV0', 'Edetate', 'BRN 1716295', 'Edta disodium', 'Versene-13C4', '9G34HU7RV0', 'Disodium edetate', 'Disodium versene', 'Endrate disodium', 'Sodium versenate', 'Edetic acid disodium salt', 'Kyselina ethylendiamintetraoctova [Czech]', ""Acetic acid, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-"", 'Acide ethylenediaminetetracetique [French]', 'Disodium edetate dihydrate', 'DTXSID6022977', 'Metaquest B', ""N,N'-1,2-Ethanediylbis(N-(carboxymethyl)glycine)"", 'CHEBI:42191', 'ethylene diamine tetraacetic acid', 'Kiresuto B', 'Chelaplex III', 'Diso-Tate', 'Titriplex III', '2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid', 'Chelaton III', ""Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-"", ""N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)"", 'Versene NA', 'Triplex III', 'Disodium versenate', 'Edathamil disodium', 'Trilon BD', 'Versene Na2', 'Disodium sequestrene', 'Disodium tetracemate', 'EDTA disodium salt', 'MFCD00003541', 'EDTA, ion(4-)', 'CHEMBL858', 'Sequestrene sodium 2', '2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid', '{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID', 'Disodium salt of EDTA', 'ethylenediamine tetracetic acid', 'DTXCID902977', 'Perma Kleer Di Crystals', '(ethylenedinitrilo)tetraacetic acid, ion(4-)', 'Calcium disodium versenate (TN)', 'ethylene-diamine tetraacetic acid', ""2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid"", 'EC 200-449-4', ""2,2',2'',2'''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid"", '4-04-00-02449 (Beilstein Handbook Reference)', 'EDT', 'Ethylenediaminetetraacetic acid disodium salt', 'Edetate calcium disodium (USP)', 'Sequestrene Na2', 'Trilon B', 'Selekton B2', 'Disodium ethylenediaminetetraacetate', '(ethane-1,2-diyldinitrilo)tetraacetic acid', 'EDETIC ACID (II)', 'EDETIC ACID [II]', 'Perma kleer 50 crystals disodium salt', 'Disodium (ethylenedinitrilo)tetraacetate', 'Disodium ethylenediaminetetraacetic acid', 'EDETIC ACID (MART.)', 'EDETIC ACID [MART.]', 'Acide edetique (INN-French)', 'Acido edetico (INN-Spanish)', 'Acidum edeticum (INN-Latin)', 'CaEDTA', ""N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine]"", 'CBC 50152966', 'DR-16133', 'Ethylenediaminetetraacetate, disodium salt', 'EDETIC ACID (USP-RS)', 'EDETIC ACID [USP-RS]', 'ANTICOAGULANT ETHYLENEDIAMINE TETRAACETIC ACID', 'Disodium diacid ethylenediaminetetraacetate', ""D'E.d.t.a. disodique"", 'Disodium (ethylenedinitrilo)tetraacetic acid', ""2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate"", 'Disodium dihydrogen ethylenediaminetetraacetate', 'Ethylenediaminetetraacetic acid, disodium salt', 'ANTICOAGULANT ETHYLENEDIAMINE TETRAACETIC ACID (EDTA)', ""Disodium ethylenediamine-N,N,N',N'-tetraacetate"", 'EDETIC ACID (EP MONOGRAPH)', 'EDETIC ACID [EP MONOGRAPH]', 'Disodium dihydrogen(ethylenedinitrilo)tetraacetate', '139-33-3', 'C10H16N2O8', 'NSC2760', 'NCGC00159485-02', '6381-92-6', 'disodium-edta', 'Edetic', 'Edetic acid [INN:BAN:NF]', '((-(bis-carboxymethyl-amino)-ethyl)-carboxymethyl-amino)-acetic acid', '(Ethylenedinitrilo)tetraacetic acid, disodium salt', 'Versenic Acid', 'Acid, Ethylenediaminetetraacetic', '([2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino)-acetic acid', '{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid', '2-([2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino)acetic acid', 'Calcium Disodium Edetate (JAN)', 'ethylenediamine tetra-acetic acid', 'Techrun DO', 'Acid, Ethylenedinitrilotetraacetic', 'EDTA, anhydrous', 'Zonon AO', 'EDTA, free acid', 'EDTA, free base', 'ACETIC ACID, (ETHYLENEDINITRILO)TETRA-, DISODIUM SALT', 'Versene acid (TN)', 'ethylenediaminetetraacetic acid (edta)', 'Caswell No 438', ""Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl))-"", 'Ethylenediamine-tetraacetic acid (EDTA)', 'Acroma DH 700', 'Spectrum_001018', 'Edetic acid (NF/INN)', 'EDTA [VANDF]', 'Spectrum2_000003', 'Spectrum3_000412', 'Spectrum4_000531', 'Spectrum5_000955', 'EDTA [INCI]', 'Edetic acid [BAN:INN]', 'EDETIC ACID [INN]', 'EDTA [MI]', 'EDETIC ACID [HSDB]', 'EDTA, anhydrous ACS grade', 'ethylenediaminetetracetic acid', 'BSPBio_001964', 'Diaminoethanetetra-acetic acid', 'KBioGR_001161', 'KBioSS_001498', 'ethylenediaminetetraacetic-acid', 'MLS001249457', 'BIDD:ER0565', 'DivK1c_000777', 'EDETIC ACID [WHO-DD]', 'SPBio_000005', 'ethylenediamine-tetraacetic acid', 'CHEBI:4735', 'KBio1_000777', 'KBio2_001498', 'KBio2_004066', 'KBio2_006634', 'KBio3_001184', '(Ethylenedintrilo)tetraacetic acid', 'ethylen-ediamine tetra-acetic acid', 'ethylene diamine tetra acetic acid', 'NINDS_000777', '(ethylenedinitrilo) tetraacetic acid', 'CS-B1827', 'HY-Y0682', 'STR08855', 'Tox21_202736', 'BDBM50330325', 'HB5135', 's6350', 'AKOS001574475', ""Glycine, (N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, labeled with carbon-14"", '(ethane-1,2-diyldinitrilo)tetraacetate', 'DB00974', 'CAS-60-00-4', 'IDI1_000777', 'USEPA/OPP Pesticide Code: 039101', 'ETHYLENE BIS (IMINODIACETIC ACID)', 'NCGC00159485-03', 'NCGC00159485-04', 'NCGC00260284-01', '688-55-1', 'AC-10615', 'SMR000058776', 'SBI-0051360.P003', 'E0084', 'Ethylenediaminetetraacetic acid, 2Na (EDTA)', 'Ethylenediaminetetraacetic acid, LR, >=98%', 'FT-0626319', 'FT-0668253', 'FT-0668254', 'NS00003929', 'EN300-71613', 'C00284', 'D00052', ""ethylene-N,N'-biscarboxymethyl-N,N'-diglycine"", 'Ethylenediaminetetraacetic acid, p.a., 98.0%', 'AB00053468_03', 'Ethylenediaminetetraacetic acid, >=98.0% (KT)', 'A832566', ""N,N'-1,2-Ethanediylbis(N-carboxymethyl)-glycine"", ""N,N'-1,2-Ethanediylbis[N-(carboxymethyl)]glycine"", 'N,N-1,2-Ethanediylbis[N-(carboxymethyl)]glycine', 'Q408032', 'SR-01000883946', 'Ethylenediaminetetraacetic Acid Sodium Salt Solution', 'Ethylenediaminetetraacetic acid, Cell Culture Reagent', 'J-610078', 'N, N-1,2-Ethanediylbis(N-(Carboxymethyl)Glycine)', 'SR-01000883946-1', '3,6-Diazooctanedioic Acid, 3,6-bis(Carboxymethyl)-', '37C3C5E7-D921-445F-82D6-FEBF1AE5AEF5', 'Ethylenediaminetetraacetic acid, Electrophoresis Grade', ""Glycine, N, N'-1,2-Ethanediylbis-N-(Carboxymethyl)"", 'Z2588038976', 'Ethylenediaminetetraacetic acid, BioUltra, >=99.0% (KT)', 'Ethylenediaminetetraacetic acid, 99.995% trace metals basis', 'Ethylenediaminetetraacetic acid, SAJ special grade, >=99.0%', 'Ethylenediaminetetraacetic acid, Vetec(TM) reagent grade, 98%', '[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]acetic acid', 'Edetic acid, United States Pharmacopeia (USP) Reference Standard', 'Ethylenediaminetetraacetic acid, ACS reagent, 99.4-100.6%, powder', 'Ethylenediaminetetraacetic acid, purified grade, >=98.5%, powder', 'Ultra pure, anhydrous,  inverted exclamation markY99.5% (titration)', ""2,2'',2'''',2''''''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid"", 'Ethylenediaminetetraacetic acid, BioUltra, anhydrous, >=99% (titration)', ""Glycine, N,N'-1, {2-ethanediylbis[N-(carboxymethyl)-,} disodium salt"", '{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid(EDTA)', '2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid', 'Ethylenediaminetetraacetic acid, anhydrous, free-flowing, Redi-Dri(TM), >=98%', 'Ethylenediamine-N,N,N inverted exclamation mark ,N inverted exclamation mark -tetraacetic Acid-13C4 (|A-labels)', 'Ethylenediaminetetraacetic acid, anhydrous, crystalline, BioReagent, suitable for cell culture', 'Ethylenediaminetetraacetic acid, anhydrous, free-flowing, powder, Redi-Dri(TM), ACS reagent, 99.4-100.6%', 'InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20', 'SODIUM ETHYLENEDIAMINETETRAACETATE', '2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]acetic acid', '53632-26-1', 'Ethylenediamineteraacetic Acid', 'STK386291', 'DB-084840', 'DS-003836', '124949-23-1', '150-38-9', 'Ethylenediaminetetraacetic acid (trisodium salt)', 'HY-B1009', 'CS-4506', 'EDTA (trisodium salt); Trisodium EDTA', 'EDTA', 'Ethylenediaminetetraacetic acid (trisodium salt)', '150-38-9']"	292.090665	-2.071199999999996	both	mcebio	pluskal_mce_1D3_J16_id
AHLPHDHHMVZTML-SCSAIBSYSA-N	AHLPHDHHMVZTML	NCCCC(N)C(=O)O	NCCC[C@@H](N)C(=O)O	D-ornithine	['D-ornithine', '348-66-3', '(2R)-2,5-diaminopentanoic acid', '(r)-2,5-diaminopentanoic acid', '(R)-ornithine', 'Ornithine, D-', '2H368YCK0U', 'CHEBI:16176', 'UNII-2H368YCK0U', 'D-Ornitrine', 'ORD', 'D-Orn', 'EINECS 206-482-0', 'bmse000019', 'bmse000897', 'R-(-)-ORNITHINE', 'NCIStruc1_000044', 'NCIStruc2_000122', 'SCHEMBL43724', 'D-2,5-Diaminopentanoic acid', '(2R)-2,5-diaminopentanoate', '(r)-2,5-diaminopentanoicacid', 'CHEMBL103686', 'GTPL4682', 'DTXSID30883368', 'CCG-38067', 'NCGC00014201', 'NCI118360', 'AKOS027323605', 'NCGC00014201-02', 'NCGC00014201-03', 'NCGC00097310-01', 'NCGC00097310-02', '(2R)-2,5-diaminopentanoic acid;CPD-217', 'DB-297245', 'NS00100732', 'EN300-67290', 'C00515', 'A848847', 'Q27077099', 'DC1ED507-B262-41A6-BDD0-49ED6DE5E235', '16682-12-5', '(R)-Ornithine hydrochloride', 'D-Ornithine monohydrochloride', 'D-Ornithine hydrochloride', 'D-Ornithine HCl', 'H-D-Orn-OH.HCl', 'D-Ornithine, monohydrochloride', 'D-Ornithine mono, HCl', 'H-D-Orn-OH.xHCl', '(r)-2,5-diaminopentanoic acid hydrochloride', '(2R)-2,5-diaminopentanoic acid hydrochloride', 'D-Ornithine (hydrochloride)', '99815-05-1', '[(1R)-4-amino-1-carboxybutyl]azanium;chloride', '(2R)-2,5-diaminopentanoic acid;hydrochloride', 'MFCD00012917', 'H-D-Orn-OH HCl', 'D-(-)-2,5-Diaminopentanoic acid', 'EINECS 240-729-3', '(D)-ornithine hydrochloride', '(R)-2,5-Diaminopentanoic acid monohydrochloride', 'SCHEMBL377431', 'CHEBI:4221', 'Ornithine, monohydrochloride, D-', 'DTXSID901035895', 'D-Ornithine, hydrochloride (1:1)', 'D-Ornithine monohydrochloride, ~98%', 'AKOS015847723', 'AKOS015909595', 'AC-8663', 'AM82603', 'NSC 118361', 'DS-15048', 'HY-34516', 'CS-0020076', 'D-Ornithine hydrochloride (H-D-Orn-OH.HCl)', 'EN300-78392', 'O-3310', 'J-300356', 'Q27106315', 'Z1276446907', 'D-ornithine', '(R)-Ornithine hydrochloride', '16682-12-5']	132.089878	-0.8627999999999991	positive	mcebio	pluskal_mce_1D3_J16_id
ROHFNLRQFUQHCH-YFKPBYRVSA-N	ROHFNLRQFUQHCH	CC(C)CC(N)C(=O)O	CC(C)C[C@H](N)C(=O)O	L-leucine	['L-leucine', 'leucine', '61-90-5', '(S)-Leucine', '(S)-2-Amino-4-methylpentanoic acid', 'H-Leu-OH', '(2S)-2-amino-4-methylpentanoic acid', 'Leucin', '(S)-(+)-Leucine', 'leu', 'Leucinum', 'L-Norvaline, 4-methyl-', 'LEUCINE, L-', 'FEMA No. 3297', '(S)-2-Amino-4-methylvaleric acid', 'L-alpha-Aminoisocaproic acid', 'Leucin [German]', 'Leucine (VAN)', 'Leucina', '(2S)-alpha-leucine', 'L-(+)-Leucine', 'L-(-)-2-Amino-4-methylpentanoic acid', 'L-leucin', 'Leucine [USAN:INN]', 'Leucinum [INN-Latin]', 'Leucina [INN-Spanish]', 'Leucina [Latin,Spanish]', 'Valeric acid, 2-amino-4-methyl-, (S)-', 'AI3-08899', '2-amino-4-methylvaleric acid', 'NSC 46709', 'Pentanoic acid, 2-amino-4-methyl-, (S)-', '2-Amino-4-methylpentanoic acid, (S)-', 'UNII-GMW67QNF9C', 'GMW67QNF9C', 'L-Leuzin', 'Leucine, l', '2-Amino-4-methylvaleric acid (L)', 'EINECS 200-522-0', '2-Amino-4-methylpentanoic acid (L)', 'NSC-46709', 'Leucine (L-Leucine)', 'CHEBI:15603', '(2S)-alpha-2-amino-4-methylvaleric acid', 'HSDB 7799', 'MFCD00002617', 'CHEMBL291962', 'DTXSID9023203', 'L-Leucine, labeled with tritium', 'EC 200-522-0', 'Leucinum (INN-Latin)', 'Leucina (INN-Spanish)', 'Leucina (Latin,Spanish)', 'LEUCINE (II)', 'LEUCINE [II]', 'LEUCINE (MART.)', 'LEUCINE [MART.]', 'L-Leu', 'alpha-Aminoisocaproic acid', 'Leuzin', 'Hleu', 'LEUCINE (EP MONOGRAPH)', 'LEUCINE [EP MONOGRAPH]', 'LEUCINE (USP MONOGRAPH)', 'LEUCINE [USP MONOGRAPH]', 'Norvaline, 4-methyl-', '(2S)-2-amino-4-methylpentanoate', 'L-a-Aminoisocaproic acid', 'NSC9252', 'LeuOH', '1lan', '1usk', '3h-l-leucine', 'L-2-Amino-4-methylpentanoic acid', 'L-Leucine;', '(L)-leucine', '.alpha.-Amino-.gamma.-methylvaleric acid', '(3H)Leucine', 'H-Leu', 'Leucine (USP)', 'L-a-Aminoisocaproate', 'L-Leucine,(S)', 'Leucine (H-3)', '4-methyl-L-Norvaline', 'L-Leu-OH', '(2S)-2-amino-4-methyl-pentanoic acid', 'H-Leu-OH USP grade', '1f2o', 'starbld0005460', 'L-Leucine (JP17)', 'L-alpha-Aminoisocaproate', 'LEUCINE [VANDF]', 'LEUCINE [HSDB]', 'LEUCINE [INCI]', 'LEUCINE [USAN]', 'LEUCINE [INN]', 'LEUCINE [MI]', 'L-LEUCINE [FCC]', 'L-LEUCINE [JAN]', 'L-LEUCINE [FHFI]', 'LEUCINE [WHO-DD]', 'bmse000042', 'bmse000920', 'L-Leucine, 99%, FG', 'SCHEMBL3889', 'NCIStruc1_001860', 'NCIStruc2_000010', 'iso-C4H9CH(NH2)COOH', 'L-LEUCINE [USP-RS]', '2-Amino-4-methyl-valeric acid', 'DTXCID903203', 'GTPL3312', 'L-.alpha.-Aminoisocaproic acid', '(S)-2-Amino-4-methylvalerate', 'Norvaline, 4-methyl-, (L)-', '(S)-2-Amino-4-methylpentanoate', 'IS_LEUCINE-5,5,5-D3', 'Pharmakon1600-01301005', 'HY-N0486', 'NCI46709', 'STR01720', 'L-Leucine, Vetec(TM), 98.5%', 'BDBM50219348', 'CCG-37658', 'NCGC00013565', 'NSC760100', 's3753', 'Oxirane, 2,3-bis(2-chlorophenyl)-', '(S)-2-Amino-4-methyl-pentanoic acid', '2-Amino-4-methylvaleric acid, (L)-', 'AKOS010373766', 'AKOS015841779', 'AM81871', 'CS-W020705', 'DB00149', 'NSC-760100', '2-Amino-4-methylpentanoic acid, (L)-', 'VALINE IMPURITY C [EP IMPURITY]', 'L-Leucine, tested according to Ph.Eur.', 'NCGC00013565-02', 'NCGC00096678-01', '71000-80-1', 'Certified Reference Material of L-leucine', 'E641', 'L-Leucine, BioUltra, >=99.5% (NT)', 'L-Leucine, SAJ special grade, >=99.0%', 'L-Leucine, reagent grade, >=98% (HPLC)', 'L0029', 'NS00125065', 'EN300-52627', 'L-Leucine, Vetec(TM) reagent grade, >=98%', 'C00123', 'D00030', 'F70226', 'L-2700', 'M03060', '(2S)-2-azaniumyl-4-methyl-pentanoate;H-Leu-OH', 'L-Leucine, Cell Culture Reagent (H-L-Leu-OH)', 'A821449', 'A833479', 'Q483745', 'Q-201312', '(2R)-2-amino-4-methyl-pentanoic acid;D-HOMO-VALINE', 'L-Leucine, certified reference material, TraceCERT(R)', 'LYSINE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', '2B9FF792-3CA1-4BEA-BC63-6D4E1A86714E', 'F8889-8638', 'Leucine, European Pharmacopoeia (EP) Reference Standard', 'Z756437526', 'L-Leucine, United States Pharmacopeia (USP) Reference Standard', 'L-Leucine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Leucine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', '2-amino-4-methylpentanoicacid', '4-methyl-norvalin', 'alpha-Amino-gamma-methylvaleric acid', '4-methyl-l-norvalin', '2-amino-4-methyl-valericaci', '(s)-2-amino-4-methylvalericacid', '1-Leucine;2-Amino-4-methylpentanoic acid', 'DB-029966', 'BB 0256932', '(S)-2-Amino-4-methyl-pentanoic acid  methyl ester hydrochloride', 'L-leucine', 'L-Leucine', '61-90-5']	131.094629	0.4443999999999999	positive	mcebio	pluskal_mce_1D3_J17_id
PGBHMTALBVVCIT-VCIWKGPPSA-N	PGBHMTALBVVCIT	NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O	Framycetin	['Framycetin', 'neomycin', 'NEOMYCIN B', '119-04-0', 'Fradiomycin', 'Mycifradin', 'Soframycin', 'Fradiomycin B', 'Enterfram', 'Framygen', 'Actilin', 'Neomas', 'Fradiomycinum', 'Framicetina', 'Framycetine', 'Framycetinum', 'Neomycin B sulfate', 'Caswell No. 595', 'Nivemycin', 'NEOMYCIN SULFATE', 'Antibiotic 10676', '1404-04-2', 'Neobrettin', 'USAF CB-19', 'CCRIS 5462', 'Framidal', 'Framycin', 'Francetin', 'Dekamycin iii', 'HSDB 3242', 'Soframycine', 'Actiline', 'Framycetin (INN)', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol', 'Neo-Rx', 'Antibiotique', 'Myacyne', 'Neolate', 'ANTIBIOTIQUE EF 185', 'Neomycin sulphate', 'CHEBI:7508', 'Vonamycin powder V', 'Neomcin', 'Neomin', '4BOC774388', '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', 'Neomicina [DCIT]', 'Framycetinum [INN-Latin]', 'Neomicina', 'Neomycine', 'Neomycinum', 'PIMAVECORT', 'FRAMYCETIN [INN]', 'Neomycine [INN-French]', 'Neomycinum [INN-Latin]', 'Framycetine [INN-French]', 'NMY', 'Framicetina [INN-Spanish]', 'Framycetin [INN:BAN:DCF]', 'Bycomycin', 'Jernadex', '11004-65-2', 'Fradiomycin B;Neomycin B', 'Neomycin B Hexaacetate', 'Neomycin [INN:BAN]', 'EINECS 204-292-2', 'EINECS 215-766-3', 'EPA Pesticide Chemical Code 006303', 'BRN 0101621', 'Mycerin', 'UNII-I16QD7X297', 'UNII-4BOC774388', 'Antibiotic 956', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol', 'NEOMYCINB', 'Neomycin Trisulfate Hydrate Deuterated', 'Antibiotic produced by Streptomyces decaris. Neomycin B', 'NEOMYCIN B [MI]', 'Prestwick3_000158', 'Neomycin B; Fradiomycin B', 'SCHEMBL3279', 'FRAMYCETIN [WHO-DD]', 'BSPBio_000296', 'GTPL709', 'NEOMYCIN B [USP-RS]', '4-18-00-07476 (Beilstein Handbook Reference)', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-beta-D-ribofuranosyl-(1-5))-2-deoxy-', 'BPBio1_000326', 'CHEMBL184618', 'DTXSID2023359', 'HMS2089P15', 'I16QD7X297', 'AKOS024284361', 'CS-6390', 'DB00452', 'NCGC00179612-01', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-.beta.-L-idopyranosyl-(1.->3)-O-.beta.-D-ribofuranosyl-(1->5)]-O-[2,6-diamino-2,6-dideoxy-.alpha.-D-glucopyranosyl-(1->4)]-2-deoxy', 'HY-17624', 'AB00443887', 'NS00072944', 'C01737', 'D05140', 'AB00443887-03', 'EN300-7480789', 'MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN', 'ANTIBIOTIC PRODUCED BY STREPTOMYCES DECARIS', 'J-004060', 'Q4492348', 'BRD-K71013094-065-01-2', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol', '6-(2-{(4S,2R,3R,5R)-4-[(5S,6S,2R,3R,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxy( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yloxy }(3S,6S,1R,2R,4R)-4,6-diamino-3-hydroxycyclohexyloxy)(3S,2R,4R,5R,6R)-5-amino- 2-(aminomethyl)-2H', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXY-', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol', 'KDR Kinase Inhibitor, 3', 'BDBM19', 'WURCS=2.0/3,3,2/[a222h-1b_1-4][a2122h-1a_1-5_2*N_6*N][a2121h-1b_1-5_2*N_6*N]/1-2-3/a1n2-b1n1*1OC^RC^RO*2/4C^SC^RCC^S$3/10N/8N/7O_a3-c1', '1405-10-3', 'Neomycin (sulfate)', 'Framycetin', 'Neomycin (sulfate)', '1405-10-3']	614.312286	-8.895300000000017	missing	mcebio	pluskal_mce_1D3_J17_id
BIDNLKIUORFRQP-XYGFDPSESA-N	BIDNLKIUORFRQP	CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C	CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C	fosinopril	['fosinopril', 'Fosenopril', 'C09AA09', '98048-97-6', 'SQ-28555', 'Fozitec', 'FOSINOPRIL [INN]', '(S)-fosinopril', 'FOSINOPRIL [MI]', 'FOSINOPRIL [VANDF]', 'FOSINOPRIL [WHO-DD]', 'BIDD:GT0229', 'GTPL6456', 'SCHEMBL5928355', 'CHEMBL3039598', 'FOSINOPRIL [ORANGE BOOK]', 'HY-B0690', 'DB00492', 'CS-0009588', 'Q62007820', '(4S)-4-Cyclohexyl-1-[2-[(R)-[(1S)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-L-proline', '(2S,4S)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid', '88889-14-9', 'Fosinopril (sodium)', 'FOSINOPRIL SODIUM', 'Fosinopril sodium salt', 'SQ 28555', 'sodium;(2S,4S)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate', 'FOSENOPRIL SODIUM', 'CHEMBL3039596', 'HMS502N10', '01503944_FOSINOPRIL', 'HY-B0382', 'AKOS025117347', 'SQ28555', 'fosinopril', 'Fosinopril (sodium)', '88889-14-9']	563.301189	6.066590000000006	both	mcebio	pluskal_mce_1D3_J17_id
JINBYESILADKFW-UHFFFAOYSA-N	JINBYESILADKFW	NC(C(=O)O)C(=O)O	NC(C(=O)O)C(=O)O	Aminomalonic acid	['Aminomalonic acid', '1068-84-4', 'Aminomalonate', '2-Aminopropanedioic Acid', '2-Aminomalonic acid', 'Propanedioic acid, amino-', 'aminopropanedioic acid', 'Malonic acid, amino-', 'alpha-Aminomalonic acid', 'CHEBI:17475', 'MFCD00673796', '2-azaniumyl-3-hydroxy-3-oxopropanoate', 'C00872', 'Aminomalonicacid', 'Aminopropanedioate', 'amino-Malonic acid', 'amino-Propanedioate', 'a-aminomalonic acid', 'NSC 352096', 'amino-Propanedioic acid', '.alpha.-Aminomalonic acid', 'Propanedioic acid, 2-amino-', 'SCHEMBL209221', 'CHEMBL1232731', 'DTXSID50147777', 'JINBYESILADKFW-UHFFFAOYSA-N', 'AMY22121', 'NSC352096', 's6129', 'AKOS006275017', 'DB02289', 'NSC-352096', 'AS-14629', 'SY110823', 'HY-112052', 'CS-0042514', 'NS00068401', 'F20577', 'Q-102736', 'Q27093312', '6CCD2D0C-0A7C-484C-9A32-536715A4C39B', 'Propanedioic acid,2-amino-', 'FT-0649907', 'Aminomalonic acid', 'Aminomalonic acid', '1068-84-4']	119.021858	-1.5171	missing	mcebio	pluskal_mce_1D3_J17_id
QCTBMLYLENLHLA-UHFFFAOYSA-N	QCTBMLYLENLHLA	NCc1ccc(C(=O)O)cc1	NCc1ccc(C(=O)O)cc1	4-(Aminomethyl)benzoic acid	['4-(Aminomethyl)benzoic acid', '56-91-7', '4-Carboxybenzylamine', 'Aminomethylbenzoic acid', 'Pamba', '4-Aminomethylbenzoic acid', 'Styptopur', 'Gumbix', 'p-Aminomethylbenzoic acid', 'Benzoic acid, 4-(aminomethyl)-', 'Benzylamine-4-carboxylic acid', 'alpha-Amino-p-toluic acid', 'p-(Aminomethyl)benzoic acid', '4-Aminomethyl-benzoic acid', 'MFCD00010203', 'NSC41629', 'NSC-41629', '68WG9JKC7L', '.alpha.-Amino-p-toluic acid', 'CHEMBL328875', 'p-Toluic acid, .alpha.-amino-', '4-(Aminomethyl)benzoesaeure', 'EINECS 200-297-9', 'NSC 41629', '4-AMBA', 'UNII-68WG9JKC7L', '4-(Aminomethyl)benzoicAcid', 'p-Toluic acid, alpha-amino-', 'Gumbix (TN)', 'PTEROICACID', 'a-Amino-p-toluic acid', '4-aminomethylbezoic acid', 'alphaamino-p-toluic acid', 'tranexamic acid impurity D', '4-aminomethyl benzoic acid', '4-(aminomethyl)benzoic-acid', 'NCIStruc1_000124', 'NCIStruc2_000164', 'Oprea1_689394', 'SCHEMBL38758', 'CBDivE_002627', '4-(aminomethyl) benzoic acid', '4-(aminomethyl)-benzoic acid', 'GTPL4702', 'DTXSID20204568', 'CHEBI:134774', 'BCP24445', 'HY-B1258', 'NCI41629', '4-(Aminomethyl)benzoic acid, 97%', '4-(aminomethyl)phenylcarboxylic acid', 'BDBM50408790', 'CCG-36812', 'NCGC00013487', 'AKOS000118982', 'AMINOMETHYLBENZOIC ACID [MART.]', 'CS-4892', 'DB13244', 'AMINOMETHYLBENZOIC ACID [WHO-DD]', 'NCGC00013487-02', 'NCGC00096601-01', 'AC-10932', 'AS-13170', 'NCI60_003944', 'SY002868', 'A0965', 'AM20060672', 'NS00001532', 'EN300-16697', 'D07568', 'D70590', 'TRANEXAMIC ACID IMPURITY D [EP IMPURITY]', 'Q695442', 'W-105499', 'Aminomethylbenzoic Acid  4-(Aminomethyl)benzoic Acid', 'F1313-0009', '18364-87-9', '4AZ', 'ACT00964', 'STK246898', 'DB-008385', 'FT-0616689', 'Aminomethylbenzoic acid; α-Amino-p-toluic acid', '4-(Aminomethyl)benzoic acid', '4-(Aminomethyl)benzoic acid', '56-91-7']	151.063329	0.7340799999999998	positive	mcebio	pluskal_mce_1D3_J17_id
IZJJFUQKKZFVLH-ZILBRCNQSA-N	IZJJFUQKKZFVLH	Nc1c2ncn(C3OC4COP(=O)(S)OC5C(O)C(COP(O)(=S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1	Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(S)O[C@@H]5[C@H](O)[C@@H](COP(O)(=S)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(N)ncnc43)c2ncn1	CHEMBL5093161	"['CHEMBL5093161', 'CHEMBL5190773', '1638242-31-5', ""Adenosine, [P(R)]-5'-O-[(S)-hydroxymercaptophosphinyl]-P-thioadenylyl-(3'-->5')-, cyclic (2'-->5')-nucleotide"", 'SCHEMBL23895049', 'BDBM50582513', 'BDBM50592346', 'AKOS040732389', 'DTXSID001110771', '1638241-89-0', 'ADU-S100', 'UNII-NV32768L81', '(1R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol', 'MIW815; ML RR-S2 CDA', 'CHEMBL5093161', 'ADU-S100', '1638241-89-0']"	690.059352	-2.1989599999999987	missing	mcebio	pluskal_mce_1D3_J17_id
BUGYDGFZZOZRHP-UHFFFAOYSA-N	BUGYDGFZZOZRHP	CC12CC3CC(C)(C1)CC(N)(C3)C2	CC12CC3CC(C)(C1)CC(N)(C3)C2	memantine	['memantine', '19982-08-2', '3,5-dimethyladamantan-1-amine', '1-Amino-3,5-dimethyladamantane', '1,3-Dimethyl-5-adamantanamine', 'Memantina', '3,5-Dimethyl-1-adamantanamine', 'alzantin', 'Memantinum', '3,5-Dimethyl-1-aminoadamantane', 'Memantine [INN]', 'Memantinum [INN-Latin]', 'Memantina [INN-Spanish]', 'nemdatine', '3,5-Dimethyl-1-adamantylamine', 'HSDB 7327', 'UNII-W8O17SJF3T', 'DRG-0267', '3,5-Dimethyltricyclo(3.3.1.1(3,7))decan-1-amine', 'Tricyclo[3.3.1.13,7]decan-1-amine, 3,5-dimethyl-', 'W8O17SJF3T', '1,3-Dimethyl-5-aminoadamantane', 'DTXSID5045174', 'CHEBI:64312', 'D-145', 'DRG 0267', 'CHEMBL807', 'NSC-757843', 'DMAA [Antiparkinson Agent]', 'DTXCID3025174', 'Memantine (INN)', 'Tricyclo(3.3.1.13,7)decan-1-amine, 3,5-dimethyl-', 'NSC 757843', 'Tricyclo(3.3.1.1(3,7))decan-1-amine, 3,5-dimethyl-', 'NCGC00015705-04', 'Memantin', 'Memantinum (INN-Latin)', 'Memantina (INN-Spanish)', 'DMAA (Antiparkinson Agent)', 'D 145', 'Memantine [INN:BAN]', '3,5-DIMETHYLTRICYCLO(3.3.1.1(SUP 3,7))DECAN-1-AMINE', 'TRICYCLO(3.3.1.1(SUP 3,7))DECAN-1-AMINE, 3,5-DIMETHYL-', 'N06DX01', 'CAS-19982-08-2', '3,5-dimethyladamantanylamine', 'Exiba', 'Retyliumtosylate', 'Exiba (TN)', 'Spectrum_000607', '3,5-Dimethyltricyclo-', 'MEMANTINE [MI]', 'MEMANTINE [HSDB]', 'Prestwick0_000978', 'Prestwick1_000978', 'Prestwick2_000978', 'Prestwick3_000978', 'Spectrum2_001408', 'Spectrum3_000923', 'Spectrum4_001022', 'Spectrum5_001355', 'MEMANTINE [VANDF]', 'CBMicro_020348', 'Biomol-NT_000209', 'MEMANTINE [WHO-DD]', 'SCHEMBL2688', 'Lopac0_000861', 'Oprea1_480562', 'BSPBio_001015', 'KBioGR_001543', 'KBioSS_001087', 'DivK1c_000068', 'SPBio_001456', 'SPBio_002926', '1-amino-3,5-dimethyladamantan', 'BPBio1_001117', 'BPBio1_001270', 'GTPL4253', 'SCHEMBL13213676', 'HMS500D10', 'KBio1_000068', 'KBio2_001087', 'KBio2_003655', 'KBio2_006223', 'KBio3_001926', '1-amino-3,5-dimethyl adamantane', '1-amino-3,5-dimethyl-adamantane', 'NINDS_000068', '3,5-Dimethyl-adamantan-1-ylamine', 'BCP29702', 'Tox21_110199', '3,5-Dimethyl-1-aminoadamantane HCl', 'BDBM50062599', 'AKOS000113995', 'AKOS015953276', 'AKOS016340748', 'Tox21_110199_1', 'CCG-204092', 'DB01043', 'DS-3152', 'SDCCGSBI-0020417.P005', 'IDI1_000068', 'NCGC00015705-03', 'NCGC00015705-05', 'NCGC00015705-07', 'NCGC00015705-09', 'NCGC00015705-16', 'NCGC00024782-02', 'NCGC00024782-03', 'D145 pound>>D 145 pound>>D-145', 'SBI-0020417.P004', 'AB00053600', 'BB 0216388', 'EU-0053634', 'FT-0649142', 'NS00000622', 'D08174', 'D94592', 'EN300-103626', 'AB00053600-13', 'AB00053600_14', 'AB00053600_15', 'A814131', 'Q412189', '3,5-dimethyltricyclo[3.3.1.1~3,7~]decan-1-amine', 'BBL000737', 'STK520682', '41100-52-1', 'Memantine (hydrochloride)', 'MEMANTINE HYDROCHLORIDE', 'Memantine HCL', 'Namenda', '3,5-dimethyladamantan-1-amine hydrochloride', '3,5-Dimethyl-1-adamantanamine hydrochloride', 'Akatinol', 'Axura', 'Namenda XR', 'Memary', 'Ebixa', 'Memantine Mylan', '1-Amino-3,5-dimethyladamantane Hydrochloride', 'Memantine Merz', 'memantine.HCl', 'Memantine Accord', 'Memantine LEK', 'Acrescent', 'Balaxur', 'Auxura', 'UNII-JY0WD0UA60', '3,5-dimethyladamantan-1-amine;hydrochloride', 'JY0WD0UA60', 'MFCD00214336', 'Memantine ratiopharm', 'Memantine hydrochloride [USAN]', 'CHEBI:64323', 'SUN-Y7017', 'NSC-102290', '3,5-dimethyladamantan-1-aminium chloride', 'MLS001332605', '3,5-Dimethyl-1-aminoadamantane hydrochloride', '(3,5-Dimethyl-1-adamantyl)amine hydrochloride', '3,5-dimethyltricyclo(3.3.1.1(3,7))decan-1-amine hydrochloride', 'FP-01', '1,3-Dimethyl-5-adamantanamine HCl', '41100-52-1 (HCl)', 'Tricyclo[3.3.1.13,7]decan-1-amine, 3,5-dimethyl-, hydrochloride', 'Mantine', 'Ebixza', '3,5-Dimethyl-tricyclo[3.3.1.13,7]decan-1-amine hydrochloride', '3,5-Dimethyltricyclo(3.3.1.13,7)decan-1-amine hydrochloride', '3,5-dimethyltricyclo[3.3.1.13,7]decan-1-amine hydrochloride', '3,5-Dimethyltricyclo(3.3.1.1(sup 3,7))decan-1-amine hydrochloride', 'Tricyclo(3.3.1.1(sup 3,7))decan-1-amine, 3,5-dimethyl-, hydrochloride', 'SMR000875213', 'SR-01000075458', 'SUN Y7017', 'EINECS 255-219-6', 'Namenda (TN)', 'Memary (TN)', 'MARIXINO', 'NSC 102290', 'D-145 (hydrochloride)', 'SCHEMBL3053', 'C12H21N.HCl', 'CHEMBL1699', 'MLS001332606', 'SPECTRUM1501121', 'HY-B0365A', 'DTXSID90961439', 'Memantine hydrochloride (Namenda)', 'NMI-131', 'HMS1571C17', 'HMS1921H03', 'Pharmakon1600-01501121', 'Memantine hydrochloride (JAN/USP)', 'ALBB-013872', 'MEMANTINE HYDROCHLORIDE [MI]', 'Tox21_500861', 'AC-559', 'CCG-39018', 'HB0407', 'MEMANTINE HYDROCHLORIDE [JAN]', 'MRZ-2/145', 'NSC102290', 'NSC757843', 's2043', 'AKOS015889460', 'BCP9000253', 'LP00861', 'MEMANTINE HYDROCHLORIDE [MART.]', 'NC00680', 'MEMANTINE HYDROCHLORIDE [USP-RS]', 'MEMANTINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094186-01', 'NCGC00094186-02', 'NCGC00094186-03', 'NCGC00261546-01', 'AS-13331', 'BM164662', 'MEMANTINE HYDROCHLORIDE [EMA EPAR]', 'SY057917', '3,5-dimethyladamantan-1-aminehydrochloride', 'AM20070534', 'D3608', 'EU-0100861', 'FT-0650723', 'M-145', 'MEMANTINE HYDROCHLORIDE [ORANGE BOOK]', 'SW060653-4', '1-amino-3,5-dimethyl-adamantane hydrochloride', '3,5-dimethyladamantan-1-amine hy-drochloride', '3,5-dimethyladamantan-1-amine;hydrochloride.', 'D04905', 'EN300-123026', 'M 9292', 'MEMANTINE HYDROCHLORIDE [USP MONOGRAPH]', 'NAMZARIC COMPONENT MEMANTINE HYDROCHLORIDE', 'MEMANTINE HYDROCHLORIDE COMPONENT OF NAMZARIC', 'SR-01000075458-1', 'SR-01000075458-3', 'SR-01000075458-8', 'Q27133218', 'Z1551429722', 'Tricyclo(3.3.1.1(3,7))decan-1-amine, 3,5-dimethyl-, hydrochloride', 'Tricyclo[3.3.1.13,7]decan-1-amine, 3,5-dimethyl-, hydrochloride (1:1) (CA INDEX NAME)', '1-Amino-3,5-dimethyladamantane . HCl 3,5-Dimethyl-1-aminoadamantane . HCl Memantine . hydrochloride', 'memantine', 'Memantine (hydrochloride)', '41100-52-1']	179.1674	2.6941000000000006	positive	mcebio	pluskal_mce_1D3_J17_id
HSUGRBWQSSZJOP-RTWAWAEBSA-N	HSUGRBWQSSZJOP	COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	diltiazem	['diltiazem', '42399-41-7', 'd-cis-Diltiazem', 'Cardizem', 'Dilcontin', 'Dilticard', 'Endrydil', 'Acalix', 'Anoheal', 'Dilzen', 'Dilta-Hexal', 'Incoril AP', 'Diltiazemum', 'Surazem', 'Dilt-cd', 'Dilacor-XR', 'Cardil', 'Dilren', 'Tiazac', '(+)-cis-diltiazem', '(+)-diltiazem', 'Diltiazemum [INN-Latin]', 'Diltiazem free base', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate', 'Diltiazen', 'Ditiaz', 'HSDB 6528', 'Diltiazem extended release', 'UNII-EE92BBP03H', 'EINECS 255-796-4', 'EE92BBP03H', 'Diltiazem (INN)', 'D-(cis)-diltiazem', 'BRN 3573079', 'CHEBI:101278', 'CHEMBL23', 'DTXSID9022940', '42399-41-7 (free base)', '(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate', '[(2S,3S)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate', 'Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'NCGC00024309-05', 'DILTIAZEM [INN]', 'Diltiazemum (INN-Latin)', 'Diltiazem [INN:BAN]', '(+)-cis-5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester', '(2S-cis)-3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one', 'DTXCID202940', '1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)-', '(+)-5-(2-(DIMETHYLAMINO)ETHYL)-CIS-2,3-DIHYDRO-3-HYDROXY-2-(P-METHOXYPHENYL)-1,5-BENZOTHIAZEPIN-4(5H)-ONE ACETATE (ESTER)', '1,5-BENZOTHIAZEPIN-4(5H)-ONE, 3-(ACETYLOXY)-5-(U2-(DIMETHYLAMINO)ETHYL)-2,3-DIHYDRO-2-(4-METHOXYPHENYL)-, (+)-CIS-', 'Surazem (TN)', 'CAS-42399-41-7', 'Cardizem (Hydrochloride)', 'MK-793 (Malate)', 'DTXSID50881104', 'tetrahydrobenzo', 'RG 83606 (Hydrochloride)', '(+)-cis-5-(2-(dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo(b)(1,4)thiazepin-3-yl acetate', '(2S-cis)-3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one', '1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)-', 'Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo(b)(1,4)thiazepin-3-yl ester', 'C9F', 'Tocris-0685', 'DILTIAZEM [MI]', 'DITIAZ [VANDF]', 'DILTIAZEM [HSDB]', 'Prestwick0_000134', 'Prestwick1_000134', 'Prestwick2_000134', 'Prestwick3_000134', 'DILTIAZEM [VANDF]', 'DILTIAZEM [WHO-DD]', 'Lopac0_000327', 'SCHEMBL17776', 'BSPBio_000208', 'BSPBio_001311', 'LITHIUMDICYCLOHEXYLAMIDE', 'BIDD:GT0548', 'SPBio_002147', 'BPBio1_000230', 'GTPL2298', 'C05AE03', 'C08DB01', 'DTXCID30196864', 'Bio1_000371', 'Bio1_000860', 'Bio1_001349', 'HMS1791B13', 'HMS1989B13', 'HMS2089H09', '[b][1,4]thiazepin-3-yl acetate', 'Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'cis-3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one', 'HY-B0632', 'EINECS 260-060-0', 'methoxyphenyl)-4-oxo-2,3,4,5-', 'Tox21_110898', 'AC-936', 'BDBM50004704', 'AKOS015897257', 'Tox21_110898_1', 'CCG-204422', 'DB00343', 'SDCCGSBI-0050315.P002', 'NCGC00024309-02', 'NCGC00024309-04', 'NCGC00024309-06', 'NCGC00024309-07', 'NCGC00024309-08', 'NCGC00024309-09', 'NCGC00024309-10', 'NCGC00024309-11', 'NCGC00024309-17', 'NCGC00024309-21', 'NCGC00024309-27', '(2S,3S)-5-[2-(dimethylamino)ethyl]-2-[4-(methyloxy)phenyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate', '[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate', 'CS-0009567', 'NS00068380', 'ethyl 3-amino-1,2,4-triazole-1-carboxylate', 'C06958', 'D07845', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-', 'A825887', 'EN300-22049448', 'Q422229', 'W-106274', 'BRD-K24023109-001-02-5', 'BRD-K24023109-003-03-9', 'BRD-K24023109-003-11-2', 'BRD-K24023109-003-20-3', '8-Chloro-1-methyl-6-phenyl-4H-2,3,5,10b-tetraaza-benzo[e]azulene', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-ylacetate', '5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester(Diltiazem)Acetic acid', 'Acetic acid (S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester (Diltiazem)', 'Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester(cis-(+)-Diltiazem)', 'Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; hydrochloride', 'cis-Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'diltiazem;Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'Diltzac', 'Tiamate', 'Diltiazem HCI', '56209-45-1', '33286-22-5', 'Diltiazem (hydrochloride)', 'Diltiazem hydrochloride', 'Diltiazem HCl', 'Dilzem', 'Dilzene', 'Masdil', '(+)-cis-Diltiazem hydrochloride', 'CRD-401', 'Altiazem', 'Deltazen', 'Diladel', 'Dilpral', 'Dilrene', 'Tildiem', 'Adizem', 'Herbesser', 'Dilacor', 'Lacerol', 'Zilden', 'Mono-Tildiem', 'Bi-Tildiem', 'Cardizem CD', 'Cardizem LA', 'Dilthiazem hydrochloride', 'Cartia', 'RG 83606', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate hydrochloride', 'TAZTIA', 'Diltiazem HCl (Tiazac)', 'MLS000028432', 'OLH94387TE', 'RG 83606 HCl', 'CHEBI:645509', 'NSC-759576', '(+)-5-(2-(Dimethylamino)ethyl)-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate (ester) monohydrochloride', '[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride', '103532-26-9', '38411-61-9', '(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride', 'Dilzicardin', 'Anginyl', 'Angitil', 'Angizem', 'Britiazim', 'Calcicard', 'Calnurs', 'Cardiazem', 'Cirilen', 'Citizen', 'Clarute', 'Corazet', 'Dilatam', 'Dilatame', 'Dilcard', 'Dilgard', 'Dilicardin', 'Diltahexal', 'Diltelan', 'Diltiasyn', 'Diltikor', 'Diltime', 'Dinisor', 'Dodexen', 'Entrydil', 'Farmabes', 'Gadoserin', 'Helsibon', 'Incoril', 'Kaltiazen', 'Levozem', 'Longazem', 'Lytelsen', 'Metazem', 'Miocardie', 'Oxycardil', 'Pazeadin', 'Pentilzeno', 'Poltiazem', 'Presoken', 'RG-83606', 'SMR000058375', 'Tilazem', 'Trumsal', 'Ziruvate', 'Bruzem', 'Carzem', 'Diatal', 'Dilfar', 'Dilsal', 'Diltam', 'Diltan', 'Doclis', 'Dyalac', 'Etizen', 'Etyzen', 'Herben', 'Kardil', 'Myonil', 'Slozen', 'Tiadil', 'Tiaves', 'Ubicor', 'Zildem', 'Carex', 'Coras', 'Dazil', 'Dilem', 'Dilso', 'Hesor', 'Tazem', 'Apo-diltiazem', 'Iski', 'Altiazem Retard', 'Cardizem Retard', 'Diltiazem Merck', 'Diltiazem Stada', 'Diltiazem Verla', 'Diltiazem-Mepha', '33286-22-5 (HCl)', 'Cardil Retard', 'Dil-Sonaramia', 'Diltiazem-Isis', 'Dilzem Retard', 'Dinisor Retard', 'Myonil Retard', 'Novo-Diltazem', 'Syn-Diltiazem', 'Tildiem Retard', 'Diltiazem Basics', 'Diltiazem-Cophar', 'MFCD00069252', 'Uni Masdil', 'WL Diltiazem', 'Altiazem RR', 'Cardizem SR', 'Diltiazem AWD', 'Diltiazem GNR', 'Diltiazem MSD', 'Diltiazem-GRY', 'Cirilen AP', 'Diltiazem Henning', 'Diltiazem UPSA', 'Tildiem CR', 'Tildiem LA', 'Adizem-CD', 'Cartia XT', 'Diltan SR', 'Diltiazem Eu Rho', 'Dilzem RR', 'Taztia XT', 'Viazem SR', 'Viazem XL', 'Herbesser 60', '(2S-cis)-3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride', '[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydron;chloride', '1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, monohydrochloride, (+)-cis-', 'Herbesser 90 SR', 'Tilazem 90', 'Diltiazem chloridrate', 'Dilatam 120', 'Tilazem AS 60', 'Tilazem AS 90', 'Dilzereal 90 Retard', 'Herbesser 180 SR', 'Dolizem', 'Iski-90 SR', 'Diltia XT', 'Dilt-XR', 'Dodexen A.P.', 'Presokin A. P.', 'MK-793', 'CRD 401', 'Tiazac extended release', 'SR-01000003042', 'EINECS 251-443-3', 'Dilacor XR Extended Release Capsules', 'UNII-OLH94387TE', 'Milptin', 'Carzen', 'Slozem', 'CRD401', 'Dilthiazem HCl', 'DOV diltiazem', 'Uni-Masdil', 'Cardizem XL', 'Tiazac XC', 'Cardizem (TN)', 'Prestwick_176', 'acetate hydrochloride', 'EINECS 253-918-0', 'Dilacor XR (TN)', 'Cartia XT (TN)', 'Opera_ID_79', 'Diltiazem hydrochloride [USAN:USP:JAN]', 'Dilt-CD (TN)', '(+)-5-(2-(dimethylamino)ethyl)-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester monohydrochloride', '2-[(2S,3S)-3-(acetyloxy)-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium chloride', 'CHEMBL1697', 'Diltiazem Hydrochloride,(S)', 'SCHEMBL15457', 'MLS001148257', 'MLS002222179', 'DILTIAZEM HCL [VANDF]', '(+)-cis-Diltiazem hydrochlorid', 'Diltiazem for system suitability', 'DTXSID8040147', 'AMY8835', 'SLV-324', 'VEN-307', 'HMS1568K10', '(2S-trans)-Diltiazem Hydrochloride', 'ACT02682', 'BCP13814', 'DILTIAZEM HYDROCHLORIDE [MI]', 'Tox21_500327', 'BNP-32762', 'Diltiazem hydrochloride (JP17/USP)', 'DILTIAZEM HYDROCHLORIDE [JAN]', 's1865', '3,3,3-phosphinylidynetrispropionamide', 'DILTIAZEM HYDROCHLORIDE [USAN]', 'AKOS015961992', 'CCG-220134', 'CCG-221631', 'DILTIAZEM HYDROCHLORIDE [MART.]', 'DILTIAZEM HYDROCHLORIDE [VANDF]', 'KS-5089', 'LP00327', 'NC00558', 'NSC 759576', 'DILTIAZEM HYDROCHLORIDE [USP-RS]', 'DILTIAZEM HYDROCHLORIDE [WHO-DD]', 'tetrahydrobenzo[b][1,4]thiazepin-3-yl', 'NCGC00093768-01', 'NCGC00261012-01', '(2S,3S)-(+)-3-Acetoxy-2,3-dihydro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one Hydrochloride', '1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-, monohydrochloride, cis-(+)-', 'AC-15189', 'AC-32469', 'AS-13703', 'BD166408', 'cis-(1)-3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride', 'HY-14656', '(+)-cis-Diltiazem Hydrochloride, >/=98%', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2', 'D3662', 'DILTIAZEM HYDROCHLORIDE [EP IMPURITY]', 'DILTIAZEM HYDROCHLORIDE [ORANGE BOOK]', 'EU-0100327', 'SW196487-3', 'DILTIAZEM HYDROCHLORIDE [EP MONOGRAPH]', 'BIM-0050315.0001', 'D 2521', 'D00616', 'DILTIAZEM HYDROCHLORIDE [USP MONOGRAPH]', 'Diltiazem, Hydrochloride - CAS 33286-22-5', 'EN300-123531', 'F20448', 'M01693', '(+)-cis-Diltiazem hydrochloride, >=99% (HPLC)', 'SR-01000075327', 'J-019130', 'SR-01000003042-2', 'SR-01000003042-4', 'SR-01000075327-1', 'Q27105183', 'Z1551967090', 'Diltiazem Hydrochloride 1.0 mg/ml in Acetonitrile (as free base)', 'Diltiazem hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Diltiazem hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Diltiazem for system suitability, European Pharmacopoeia (EP) Reference Standard', '(2S,3S)-5-(2-(DIMETHYLAMINO)ETHYL)-2-(4-METHOXYPHENYL)-4-OXO-2,3,4,5-TETRAHYDROBENZO[B][1,4]THIAZEPIN-3-YL ACETATE HCL', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-ylacetatehydrochloride', '(2S-cis)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one hydrochloride', '1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1), (2S,3S)-', 'Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; hydrochloride', 'cis-(+)-3-acetoxy-2,3-dihydro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-1,5-benzothiazepine-4(5H)-one hydrochloride', 'diltiazem', 'Diltiazem (hydrochloride)', '33286-22-5']	414.161328	2.3627600000000006	positive	mcebio	pluskal_mce_1D3_J17_id
CKLJMWTZIZZHCS-REOHCLBHSA-N	CKLJMWTZIZZHCS	NC(CC(=O)O)C(=O)O	N[C@@H](CC(=O)O)C(=O)O	L-aspartic acid	['L-aspartic acid', 'aspartic acid', '56-84-8', 'H-Asp-OH', 'L-aspartate', 'Asparagic acid', '(2S)-2-aminobutanedioic acid', 'aspartate', 'Aspatofort', '(S)-2-Aminosuccinic acid', 'L-Aminosuccinic acid', 'L-Asparagic acid', 'Asparaginic acid', 'L-Asparaginic acid', '(S)-Aspartic acid', 'Aspartic acid, L-', '(2S)-Aspartic acid', '(S)-Aminobutanedioic acid', 'L-Aspartinsaeure', 'L-Asparaginsaeure', 'L-Asparaginsyra', 'Acidum asparticum', 'L-(+)-Aspartic acid', 'L-2-Aminobutanedioic acid', 'Aspartate, L-', 'Asparaginsaeure', 'L-Asp', '25608-40-6', '2-aminosuccinic acid', 'Aminosuccinic acid', 'Butanedioic acid, amino-, (S)-', 'Asparaginsaeure [German]', '(+)-Aspartic acid', '(L)-ASPARTIC ACID', 'Acido aspartico', 'Aspartic acid (VAN)', 'Acide aspartique', 'Asparagic acid (VAN)', '(S)-(+)-Aminosuccinic acid', 'Asparaginic acid (VAN)', 'Acide aspartique [INN-French]', 'Acido aspartico [INN-Spanish]', 'HSDB 1430', 'Deamidated asparagine', 'NSC 3973', 'AI3-04461', 'FEMA No. 3565', 'CCRIS 6181', 'Acidum asparticum [INN-Latin]', '6899-03-2', 'CHEBI:17053', 'BRN 1723530', 'UNII-30KYC7MIAI', '30KYC7MIAI', 'L( )-Aminobernsteinsaeure', 'L(+)-Aminobernsteinsaeure', 'asp', 'EINECS 200-291-6', '(S)-2-aminobutanedioic acid', 'C4H7NO4', 'Beta-L-Aspartic Acid', 'FEMA NO. 3656', 'MFCD00002616', '(S)-(+)-Aspartic acid', 'CHEMBL274323', 'DTXSID7022621', 'EC 200-291-6', '(S)-Aspartate', '(+)-Aspartate', 'ASPARTIC ACID (II)', 'ASPARTIC ACID [II]', 'L-Aspartic acid-13C4', '1-Amino-1,2-carboxyethane', 'asparaginsaure', '(S)-Aminobutanedioate', 'ASPARTIC ACID (MART.)', 'ASPARTIC ACID [MART.]', 'ASPARTIC ACID (USP-RS)', 'ASPARTIC ACID [USP-RS]', 'NSC3973', 'ASPARTIC ACID (EP IMPURITY)', 'ASPARTIC ACID [EP IMPURITY]', 'L-Asparticacid', 'l aspartic acid', 'ASPARTIC ACID (EP MONOGRAPH)', 'ASPARTIC ACID [EP MONOGRAPH]', 'ASPARTIC ACID (USP MONOGRAPH)', 'ASPARTIC ACID [USP MONOGRAPH]', 'L- Aspartic acid', 'ALANINE IMPURITY A (EP IMPURITY)', 'ALANINE IMPURITY A [EP IMPURITY]', 'Aspartic Acid [USAN:INN]', '(S)-Aminosuccinic Acid', 'LYSINE ACETATE IMPURITY A (EP IMPURITY)', 'LYSINE ACETATE IMPURITY A [EP IMPURITY]', '4-04-00-02998 (Beilstein Handbook Reference)', '39162-75-9', 'CHEBI:22660', 'Aminosuccinate', 'Asparagate', 'Asparatate', 'NSC-3973', 'aspartic acid,l', 'l-aspartic-acid', 'L-Asparagate', 'L-Aminosuccinate', 'Aspartic acid [USAN:USP:INN]', 'aspartate magnesium', '(L)-Aspartate', 'alpha-Aminosuccinate', '(2S)-Aspartate', 'L-(+)-Aspartate', '[3H]-L-aspartate', 'L-[14C]aspartate', 'L-Aspartic acid, 2', '[3H]L-aspartic acid', '(R)-2-aminosuccinate', '(S)-2-aminosuccinate', 'Tocris-0214', '[3h]-l-asp', '(S)-amino-Butanedioate', 'alpha-Aminosuccinic acid', '(S)-(+)-Aspartate', '[3H]-L-aspartic acid', 'L-Aspartic acid (9CI)', '2-Amino-3-methylsuccinate', 'Biomol-NT_000168', 'bmse000031', 'bmse000875', 'Aspartic acid (USP/INN)', 'ASPARTIC ACID [MI]', 'L-Aspartic acid (JP17)', 'SCHEMBL3231', '(S)-amino-Butanedioic acid', 'ASPARTIC ACID [INN]', 'L-Aspartic acid, >=98%', 'L-Aspartic acid, 99.0%', 'Lopac0_000133', 'ASPARTIC ACID [HSDB]', 'ASPARTIC ACID [INCI]', 'ASPARTIC ACID [USAN]', 'Aspartic acid, L- (8CI)', 'ASPARTIC ACID [VANDF]', 'Aspartic Acid (Aspartic Acid)', 'L-Aspartic acid (H-Asp-OH)', 'L-ASPARTIC ACID [FCC]', 'L-ASPARTIC ACID [JAN]', '(2S)-2-azanylbutanedioic acid', 'BPBio1_001128', 'DTXCID402621', 'GTPL3309', 'GTPL4534', 'ASPARTIC ACID [WHO-DD]', 'L-ASPARTIC ACID [FHFI]', 'BDBM18125', 'L-Aspartic acid, >=98%, FG', 'HMS3260K08', '.alpha.-Aminosuccinic acid, (L)-', '55443-54-4', 'HY-N0666', 'STR04614', 'Tox21_500133', 'HB0374', 'PDSP1_000819', 'PDSP2_000806', 'AKOS006239578', 'AKOS015853957', 'AM81585', 'CCG-204228', 'DB00128', 'LP00133', 'SDCCGSBI-0050121.P002', 'potassium aspartate and magnesium aspart', 'L-Aspartic acid (H-Asp-OH) USP grade', 'NCGC00024499-01', 'NCGC00024499-02', 'NCGC00024499-03', 'NCGC00024499-04', 'NCGC00024499-05', 'NCGC00024499-06', 'NCGC00024499-10', 'NCGC00260818-01', 'BP-13291', 'L-Aspartic acid, Vetec(TM) reagent grade', 'A0546', 'CS-0009701', 'EU-0100133', 'L-Aspartic acid, BioXtra, >=99% (HPLC)', 'NS00074191', 'S5632', 'EN300-64901', 'L-Aspartic acid, BioUltra, >=99.5% (T)', 'A 9256', 'A-9220', 'C00049', 'D00013', 'D70832', 'M03000', 'L-Aspartic acid, SAJ special grade, >=99.0%', 'A817928', 'A824434', 'L-Aspartic acid, reagent grade, >=98% (HPLC)', 'Q178450', 'SR-01000597734', 'SR-01000597734-3', 'F8889-8684', 'Z995084132', 'A4B5FB11-A4B6-4D75-9860-2ACF670700B9', 'Aspartic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Aspartic acid, certified reference material, TraceCERT(R)', 'Aspartic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Aspartic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'L-Aspartic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Aspartic acid, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-Aspartic acid-[13C4]', 'aspartic acid (L-aspartic acid)', 'DB-029944', 'L-aspartic acid', 'L-Aspartic acid', '56-84-8']	133.037508	-1.127	both	mcebio	pluskal_mce_1D3_J17_id
URLZCHNOLZSCCA-VABKMULXSA-N	URLZCHNOLZSCCA	CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O	Leu-enkephalin	['Leu-enkephalin', '[Leu5]-Enkephalin', 'leucine enkephalin', '58822-25-6', 'Enkephalin', 'Tyr-Gly-Gly-Phe-Leu', 'Enkephalins', 'Enkephalin L', '[Leu]enkephalin', 'Leucyl-enkephalin', 'Leucine-enkephalin', 'ENKEPHALIN, LEUCINE', 'H-Tyr-Gly-Gly-Phe-Leu-OH', '[5-Leucine]Enkephalin', 'Leu5-Enkephalin', 'Tyr-Gly-Gly-Phe-Leu-OH', 'Leucine- enkephalin', '[Leu 5]enkephalin', '(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid', 'CHEMBL8234', 'L-Tyr-Gly-Gly-L-Phe-L-Leu', 'CHEBI:89656', 'L-Tyrosylglycylglycyl-L-phenylalanyl-L-leucine', 'RI01R707R6', 'N-(N-(N-(N-L-Tyrosylglycyl)glycyl)-L-phenylalanyl)-L-leucine', '59141-40-1', 'Leu-enkephalin;Leucine enkephalin;Leucyl-enkephalin', 'L-Leucine, N-(N-(N-(N-L-tyrosylglycyl)glycyl)-L-phenylalanyl)-', '(2S)-2-[(2S)-2-(2-{2-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]ACETAMIDO}ACETAMIDO)-3-PHENYLPROPANAMIDO]-4-METHYLPENTANOIC ACID', 'Dynorphin-(1-5)', 'UNII-RI01R707R6', 'TyrGlyGlyPheLeu', 'CCRIS 6338', 'NSC350588', '14-18-6', 'NSC-350588', 'LeuENK', 'EINECS 261-457-1', 'Leu-ENK', '[Leu(5)]enkephalin', 'ICI 114740', 'NSC 350588', '[Leu(5)]-enkephalin', 'PENTAPEPTIDE-5', 'L-ENK', 'SM-PEPTIDE-1', 'SH-PENTAPEPTIDE-5', 'Y-G-G-F-L', 'SCHEMBL631959', 'PENTAPEPTIDE-5 [INCI]', 'CHEMBL218452', 'DTXSID00905127', 'SH-PENTAPEPTIDE-5 [INCI]', 'HY-P0288', 'BDBM50001465', 'BDBM50128075', 'MFCD00076406', 'AKOS024456832', 'ICI-114740', 'NCGC00167126-01', 'MS-30127', 'NS00056490', 'Leu-Enkephalin (H-L-Tyr-Gly-Gly-L-Phe-L-Leu-OH)', 'Q6533903', 'Tyr-Gly-Pro-Phe-Leu-Arg-Arg-Ile-Arg-Arg-Lys-NH2', 'L-LEUCINE, L-TYROSYLGLYCYLGLYCYL-L-PHENYLALANYL-', '([Leu]-enkephalin)2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid', '(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]', '(2S,5S,14S)-14-amino-5-benzyl-15-(4-hydroxyphenyl)-2-isobutyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic acid', '(enkephalin)2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid', '(S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid', '2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-1-oxo-3-phenyl-propylamino]-4-methyl-pentanoic acid', '2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid', '2-[1-[1-amino-2-(4-hydroxyphenyl)-(1S)-ethylcarboxamidomethylcarboxamidomethylcarboxamido]-2-phenyl-(1S)-ethylcarboxamido]-4-methyl-(2S)-pentanoic acid', '2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid(Enkephalin)', '2-{1-[1-amino-2-(4-hydroxyphenyl)ethylcarboxamidomethylcarboxamidomethylcarboxamido]-2-phenylethylcarboxamido}-4-methylpentanoic acid', '81678-16-2', 'Leu-Enkephalin acetate salt', '2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid', 'Leu-enkephalin; Leucine enkephalin; Leucyl-enkephalin', 'Leu-Enkephalin (H-L-Tyr-Gly-Gly-L-Phe-L-Leu-OH.CH3CO2H)', 'Leu-enkephalin', '[Leu5]-Enkephalin', '58822-25-6']	555.269299	-0.7344299999999937	both	mcebio	pluskal_mce_1D3_J18_id
FFEARJCKVFRZRR-BYPYZUCNSA-N	FFEARJCKVFRZRR	CSCCC(N)C(=O)O	CSCC[C@H](N)C(=O)O	L-methionine	['L-methionine', '63-68-3', 'methionine', 'h-Met-oh', '(S)-2-Amino-4-(methylthio)butanoic acid', 'Cymethion', 'L-(-)-Methionine', 'S-Methionine', 'Liquimeth', 'Neo-methidin', 'L-Methioninum', 'Methilanin', '(L)-Methionine', 'Acimethin', 'L-Methionin', '(S)-methionine', 'metionina', 'Methionine (VAN)', 'Methioninum', 'Metionina [DCIT]', '(2S)-2-amino-4-(methylsulfanyl)butanoic acid', 'L-alpha-Amino-gamma-methylmercaptobutyric acid', 'h-Met-h', 'Methioninum [INN-Latin]', 'L-Homocysteine, S-methyl-', 'met', 'CCRIS 5528', 'CCRIS 5536', 'HSDB 4317', 'L(-)-Amino-gamma-methylthiobutyric acid', 'L-Met', 'L-alpha-Amino-gamma-methylthiobutyric acid', 'L-gamma-Methylthio-alpha-aminobutyric acid', 'L-Methionine-35S', 'METHIONINE, L-', '2-Amino-4-methylthiobutanoic acid (S)-', 'UNII-AE28F7PNPL', 'AE28F7PNPL', 'Toxin WAR (Bacillus thuringiensis strain PS205C)', '2-Amino-4-(methylthio)butyric acid, (S)-', 'EINECS 200-562-9', 'NSC 22946', 'Butanoic acid, 2-amino-4-(methylthio)-, (S)-', '(S)-2-amino-4-(methylthio)butyric acid', 'CHEBI:16643', '(2S)-2-Amino-4-methylsulfanylbutanoic acid', 'L-a-Amino-g-methylthiobutyric acid', 'carbon-11 methionine', 'S-Methyl-L-homocysteine', '(S)-(+)-Methionine', 'MFCD00063097', 'NSC-22946', 'gamma-Methylthio-alpha-aminobutyric acid', 'L-2-Amino-4-(methylthio)butanoic acid', 'CHEMBL42336', '3654-96-4', 'DTXSID5040548', 'L-2-Amino-4methylthiobutyric acid', 'Methionine [USAN:USP:INN:BAN]', 'meritonin', 'METHIONINE (II)', 'METHIONINE [II]', 'Methioninum (INN-Latin)', '(S)-2-Amino-4-(methylmercapto)butyric acid', 'METHIONINE (MART.)', 'METHIONINE [MART.]', 'Hmet', 'METHIONINE (EP MONOGRAPH)', 'METHIONINE [EP MONOGRAPH]', 'METHIONINE (USP MONOGRAPH)', 'METHIONINE [USP MONOGRAPH]', 'Methionine (USAN:USP:INN:BAN)', 'Methionine [USAN:INN]', '(2S)-2-amino-4-methylsulfanyl-butanoic acid', 'C-11 Methionine', '1006386-95-3', '58576-49-1', 'l-2-Amino-4-(methylthio)butyric acid', '(2S)-2-amino-4-(methylsulfanyl)butanoate', 'C-11 Met', 'L-Lobamine', '3h-l-methionine', 'g-Methylthio-a-aminobutyric acid', 'racemic methionine', '1wkm', 'Toxin WAR', '(35S)Methionine', 'Methionine (USP)', 'L(-)-Methionin', 'a-Amino-g-methylmercaptobutyric acid', 'methioninum racemicum', 'L-Methionine,(S)', '1pg2', '1qq9', 'L-Methionine Z (TN)', 'METHIONINE [MI]', 'L-Methionine (JP17)', 'METHIONINE [INN]', 'METHIONINE [HSDB]', 'METHIONINE [INCI]', 'METHIONINE [USAN]', 'Methionine (L-Methionine)', 'METHIONINE [VANDF]', 'Methionine, L- (8CI)', 'bmse000044', 'bmse000915', 'L-METHIONINE [FCC]', 'L-METHIONINE [JAN]', 'SCHEMBL4226', 'G-methylthio-a-aminobutyrate', 'L-Methionine (H-Met-OH)', 'METHIONINE [WHO-DD]', '2-Amino-4-methylthiobutanoate', 'L-a-amino-g-methylthiobutyrate', 'L-METHIONINE [USP-RS]', 'GTPL4814', 'A-amino-g-methylmercaptobutyrate', 'IS_METHIONINE-METHYL-D3', '2-Amino-4-(methylthio)butyrate', 'DTXCID3020548', 'SCHEMBL15702352', 'V03AB26', 'Pharmakon1600-01301006', 'alpha-amino-alpha-aminobutyric acid', 'gamma-methylthio-alpha-aminobutyrate', 'HY-N0326', 'L-2-Amino-4-methylthiobutyric acid', 'BDBM50142500', 'MFCD00801344', 'NSC760117', 's5633', 'L-alpha-amino-gamma-methylthiobutyrate', 'L-Methionine, Vetec(TM), 98.5%', '(S)-2-Amino-4-(methylthio)butanoate', 'AKOS000281626', 'AKOS015852512', 'L-Methionine, labeled with carbon-11', 'alpha-amino-gamma-methylmercaptobutyrate', 'CCG-266196', 'CS-W020566', 'DB00134', 'NSC-760117', '(S)-2-amino-4-(methylthio)-Butanoate', 'LEUCINE IMPURITY B [EP IMPURITY]', 'NCGC00160620-01', 'NCGC00160620-02', 'AS-10898', 'BP-31235', '(S)-2-amino-4-(methylthio)-Butanoic acid', 'L-Methionine, BioUltra, >=99.5% (NT)', 'A5456', 'AM20100552', 'M0099', 'NS00068567', 'EN300-52631', 'L-Methionine, SAJ special grade, >=98.5%', 'C00073', 'D00019', 'D70895', 'L(-)-amino-alpha-amino-alpha-aminobutyric acid', 'L-Methionine, reagent grade, >=98% (HPLC)', 'M-3100', 'M02939', 'M02945', 'L-Methionine, Vetec(TM) reagent grade, >=98%', 'A934626', 'L-Methionine, Cell Culture Reagent (H-L-Met-OH)', 'C6CB5837-2B49-4B25-AAB0-D305DAFE26EB', 'Q22124685', 'F1905-8241', 'Z756440050', 'L-Methionine, certified reference material, TraceCERT(R)', 'Methionine, European Pharmacopoeia (EP) Reference Standard', 'N-(2CT Resin)-L-Met-OH (200-400 mesh, > 0.3 mmol/g)', 'L-Methionine, United States Pharmacopeia (USP) Reference Standard', 'L-Methionine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Soft tissue sarcoma-associated protein (human clone WO2004048938-SEQID-1139)', 'L-Methionine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 99.0-101.0%', 'L-Methionine-34S', 'D-2-Amino-4-(methylthio)butanoic acid', '(R)-2-Amino-4-(methylmercapto)butyric acid', 'L-Methionine-[34S]', 'DB-029971', 'L-methionine', 'L-Methionine', '63-68-3']	149.05105	0.1513999999999998	positive	mcebio	pluskal_mce_1D3_J18_id
ATHGHQPFGPMSJY-UHFFFAOYSA-N	ATHGHQPFGPMSJY	NCCCCNCCCN	NCCCCNCCCN	spermidine	"['spermidine', '124-20-9', '1,5,10-Triazadecane', '4-Azaoctamethylenediamine', 'N1-(3-Aminopropyl)butane-1,4-diamine', 'Spermidin', '4-Azaoctane-1,8-diamine', 'N-(3-aminopropyl)butane-1,4-diamine', '1,4-Butanediamine, N-(3-aminopropyl)-', 'N-(3-Aminopropyl)-1,4-butanediamine', '1,8-Diamino-4-azaoctane', ""N'-(3-aminopropyl)butane-1,4-diamine"", '1,4-Butanediamine, N1-(3-aminopropyl)-', 'N-(3-Aminopropyl)-1,4-butane-diamine', '1,4-Diaminobutane, N-(3-aminopropyl)-', 'Vmp7 antigen', 'N-(3-Aminopropyl)-1,4-diaminobutane', 'BRN 1698591', 'AI3-26636', 'gp130 Signal transducer', '(4-aminobutyl)(3-aminopropyl)amine', 'MFCD00008229', 'N-(4-Aminobutyl)-1,3-diaminopropane', 'CHEMBL19612', 'CHEBI:16610', 'U87FK77H25', 'N-(3-Aminopropyl)-4-aminobutylamine', '133483-05-3', '133483-10-0', 'SPD', 'Spermidine hydrochloride', 'NSC528399', 'Spermidine phosphate (salt) hexahydrate', 'EINECS 204-689-0', 'N1-(3-Aminopropyl)-1,4-butanediamine', 'N~1~-(3-azaniumylpropyl)butane-1,4-diaminium', 'UNII-U87FK77H25', '1pot', 'Aminopropylbutandiamine', 'Spectrum_000005', 'Tocris-0959', 'SPERMIDINE [MI]', 'Spectrum2_000874', 'Spectrum3_000977', 'Spectrum4_001101', 'Spectrum5_001561', 'Lopac-S-2501', 'SPERMIDINE [INCI]', 'Biomol-NT_000212', 'bmse000116', 'bmse000951', 'bmse000955', 'SPERMIDINE [WHO-DD]', 'Lopac0_001047', 'SCHEMBL15618', 'BSPBio_002613', 'KBioGR_001542', 'KBioSS_000345', '4-04-00-01300 (Beilstein Handbook Reference)', 'DivK1c_001007', 'SPBio_000947', 'Spermidine, >=99% (GC)', 'Spermidine, analytical standard', 'BPBio1_001276', 'GTPL2390', 'DTXSID4036645', 'KBio1_001007', 'KBio2_000345', 'KBio2_002913', 'KBio2_005481', 'KBio3_001833', 'NINDS_001007', 'HY-B1776', 'STR06606', 'BDBM50009353', 's3569', 'AKOS006222987', 'CCG-205124', 'DB03566', 'SDCCGMLS-0066822.P001', 'SDCCGSBI-0051017.P003', 'IDI1_001007', 'N-(3-Aminopropyl)-1,4-diamino-butane', 'NCGC00015937-01', 'NCGC00015937-02', 'NCGC00015937-03', 'NCGC00015937-04', 'NCGC00015937-05', 'NCGC00015937-08', 'NCGC00024903-01', 'NCGC00024903-02', 'NCGC00024903-03', 'AC-33945', 'N-(gamma-aminopropyl)tetramethylenediamine', 'NCI60_004294', 'DB-026892', 'CS-0013804', 'NS00014635', 'C00315', 'D95527', 'S-7300', 'A890571', 'Q418834', 'Spermidine, suitable for cell culture, BioReagent', 'N(SUP 1)-(3-AMINOPROPYL)-1,4-BUTANEDIAMINE', 'N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE; PA(34)', '732A5665-46DA-4AD4-9009-FA0688CF6398', 'Spermidine, BioUltra, for molecular biology, >=99.5% (GC)', 'Spermidine, BioReagent, for molecular biology, suitable for cell culture, >=98%', '1122077-27-3', 'N-(3-Aminopropyl)-1,4-butanediamine; Spermidine N-(3-Aminopropyl)-1,4-butanediamine; 4-azaoctamethylenediamine; N-(3-Aminopropyl)-1,4-diaminobutane~1,8-Diamino-4-azaoctane; N-(3-Aminopropyl)-1,4-butandiamine', 'SR0', 'FT-0629162', '334-50-9', 'Spermidine (trihydrochloride)', 'Spermidine trihydrochloride', 'N1-(3-Aminopropyl)butane-1,4-diamine trihydrochloride', 'N-(3-Aminopropyl)-1,4-butanediamine trihydrochloride', 'Spermidine HCl', '1,4-BUTANEDIAMINE, N-(3-AMINOPROPYL)-, TRIHYDROCHLORIDE', '1O14BED398', ""N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride"", '1,4-Butanediamine, N1-(3-aminopropyl)-, hydrochloride (1:3)', 'Spermidine trihydrochloride 100 microg/mL in Acetonitrile:Water', 'NSC-528399', 'SR-01000075461', 'EINECS 206-379-0', 'NSC 528399', 'C7H19N3.3HCl', 'UNII-1O14BED398', '1,4-Butanediamine, N-(3-aminopropyl), hydrochloride', 'MFCD00012918', 'n-(3-aminopropyl)butane-1,4-diamine trihydrochloride', '4-Azoniaoctamethylenediammonium trichloride', 'Spermidine (hydrochloride)', 'SPECTRUM1503940', 'SPERMIDINE HCL [INCI]', 'N-(3-aminopropyl)-1,4-butanediamine, trihydrochloride', 'CHEMBL1473196', 'DTXSID0059825', 'HY-B1776A', 'Tox21_501047', 'CCG-39054', 'HB0586', 's3653', 'AKOS016013158', 'LP01047', 'SPERMIDINE TRIHYDROCHLORIDE [MI]', 'NCGC00094332-01', 'NCGC00094332-02', 'NCGC00261732-01', '4-Azaoctamethylenediamine trihydrochloride', 'AS-69484', 'Spermidine-(butyl-[d8]) trihydrochloride', 'DB-048408', 'Spermidine trihydrochloride, >=98% (TLC)', 'CS-0013805', 'EU-0101047', 'FT-0631974', 'N-[3-Aminopropyl]-1,4-butanediamine*3HCl', 'Spermidine-(butyl-[13C4]) trihydrochloride', 'Spermidine trihydrochloride, >=99.0% (AT)', 'E75946', 'S 2501', 'S-7320', '4-Bromo-2-(4-methylpiperazin-1-yl)benzoicAcid', 'Spermidine, Trihydrochloride - CAS 334-50-9', '(4-aminobutyl)(3-aminopropyl)amine trihydrochloride', 'SR-01000075461-2', 'SR-01000075461-3', 'SR-01000075461-6', 'Q27252669', 'Spermidine trihydrochloride, BioXtra, >=99.5% (AT)', ""N\\'-(3-aminopropyl)butane-1,4-diamine,trihydrochloride"", 'spermidine', 'Spermidine (trihydrochloride)', '334-50-9']"	145.157898	-0.3362999999999989	positive	mcebio	pluskal_mce_1D3_J18_id
NVIAYEIXYQCDAN-CLZZGJSISA-N	NVIAYEIXYQCDAN	CC1=C(C(=O)O)N2C(=O)C(N)C2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	22252-43-3	['22252-43-3', '7-aminodesacetoxycephalosporanic acid', '(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-aminodeacetoxycephalosporanic acid', '7-amino-3-methyl-3-cephem-4-carboxylic acid', '7-ADCA', 'Cephalexin Impurity B', 'ANM3MSM8TN', '3-methyl-7-aminoceph-3-em-4-carboxylic acid', '7beta-aminodeacetoxycephalosporanic acid', 'DTXSID4057687', 'CHEBI:64984', '7beta-amino-3-methyl-3-cephem-4-carboxylic acid', '7beta-amino-3-methylceph-3-em-4-carboxylic acid', '7-Amino desacetoxy cephalosporanic acid', '7-amino-3-methylceph-3-em-4-carboxylic acid', '7-AMINO-3-DEACETOXYCEPHALOSPORANIC ACID', '3-methyl-7beta-aminoceph-3-em-4-carboxylic acid', '3-methyl-7-amino-Delta(3)-cephem-4-carboxylic acid', '7-amino-3-methyl-Delta(3)-cephem-4-carboxylic acid', '3-methyl-7beta-amino-Delta(3)-cephem-4-carboxylic acid', '7beta-amino-3-methyl-Delta(3)-cephem-4-carboxylic acid', 'UNII-ANM3MSM8TN', '70287-30-8', 'EINECS 244-870-1', 'Cefalexine EP IMpurity B', 'EC 244-870-1', 'Deacetoxycephalosporanic Acid', 'SCHEMBL6275649', 'CHEMBL3182744', 'DTXCID5031476', 'EINECS 247-654-5', 'Tox21_113804', 's5021', '7-amino-desacetoxycephalosporanic acid', 'AKOS016003050', 'CS-W014933', 'DB14107', 'HY-W014217', '(6R,7R)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R-trans)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '7-AMINODEACETOXYCEPHALEXANIC ACID', 'NCGC00253680-01', 'AS-14611', 'CEFRADINE IMPURITY A [EP IMPURITY]', '7-Aminodesacetoxycephalosporanic acid, 98%', 'CAS-22252-43-3', 'CEFADROXIL IMPURITY B [EP IMPURITY]', '7-AMINO-3-METHYLCEPHALOSPORANIC ACID', 'NS00084605', 'EN300-88378', 'O10144', '7-AMINO-3-DESACETOXYCEPHALOSPORANIC ACID', '3-methyl-7-amino-Delta3-cephem-4-carboxylic acid', 'A816060', 'W-107490', '7-AMINO-3-METHYL-3-CEPHEN-4-CARBOXYLIC ACID', 'CEFADROXIL MONOHYDRATE IMPURITY B [EP IMPURITY]', 'Q27133562', '(6R,7R)-7-Amino-3-Methylceph-3-em-4-Carboxylic Acid', 'Z1259158429', '3-METHYL-7-AMINO-.DELTA.3-CEPHEM-4-CARBOXYLIC ACID', '7-AMINO-3-METHYL-.DELTA.3-CEPHAN-4-CARBOXYLIC ACID', '7-AMINO-3-METHYL-.DELTA.3-CEPHEM-4-CARBOXYLIC ACID', '7.BETA.-AMINO-3-METHYLCEPH-3-EM-4-CARBOXYLIC ACID', '7-.BETA.-AMINO-3-METHYL-3-CEPHEM-4-CARBOXYLIC ACID', '7-Aminodesacetoxycephalosporanic acid, European Pharmacopoeia (EP) Reference Standard', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-AMINO-3-METHYL-8-OXO-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (6R,7R)-rel-', 'MFCD00151456', '22252-43-3', '7-Aminodeacetoxycephalosporanic acid', '22252-43-3']	214.041213	-0.4126000000000001	missing	mcebio	pluskal_mce_1D3_J18_id
IHPYMWDTONKSCO-UHFFFAOYSA-N	IHPYMWDTONKSCO	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1	PIPES	"['PIPES', '5625-37-6', '1,4-Piperazinediethanesulfonic acid', ""2,2'-(Piperazine-1,4-diyl)diethanesulfonic acid"", ""Piperazine-N,N'-bis(2-ethanesulfonic acid)"", '1,4-Piperazinebis(ethanesulfonic acid)', '2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid', 'MFCD00006159', '1,4-piperazinebis(ethanesulphonic acid)', 'Piperazine-1,4-bis(2-ethanesulfonic acid)', ""2,2'-piperazine-1,4-diylbisethanesulfonic acid"", 'G502H79V6L', 'Piperazine-1,4-bisethanesulfonic acid', ""2,2'-(Piperazine-1,4-diyl)bis(ethanesulphonic) acid"", 'NSC-157117', 'disodium PIPES', ""2,2'-piperazine-1,4-diyldiethanesulfonic acid"", '1,4-Piperazinediethanesulfonic acid;1,4-Piperazine bis(ethanesulfonic acid);NSC 157117', 'PIPES, free acid', 'C8H18N2O6S2', 'UNII-G502H79V6L', 'piperazine-N', 'EINECS 227-057-6', 'NSC 157117', '1,4-piperazine bis(ethanesulfonic acid)', 'PIPES [MI]', 'SCHEMBL63679', 'DTXSID8063965', 'PIPES, >=99% (titration)', 'CHEBI:44933', 'AMY23365', 'HY-D0875', 'NSC157117', 'AKOS015902699', 'PIPES, BioXtra, >=99% (titration)', 'NCGC00164485-01', 'AS-12650', 'SY018288', 'Piperazine-N,N-bis(2-ethanesulfonic acid)', '1,4-Piperazinediethanesulfonic acid(PIPES)', 'DB-052880', 'Piperazine-N,N`-bis(2-ethanesulfonic acid)', 'PIPES, Vetec(TM) reagent grade, >=99%', 'CS-0015185', 'NS00033488', 'piperazine-1,4-bis-(2-ethanesulfonic acid)', ""piperazine-n,n'-bis-(2-ethanesulphonic acid)"", 'F20299', ""2,2'-(Piperazine-1,4-diyl)diethanesulfonicacid"", ""2,2\\'-piperazine-1,4-diylbisethanesulfonic acid"", 'for cell culture, inverted exclamation markY99%', 'A830975', 'PIPES; 1,4-PIPERAZINEDIETHANESULFONIC ACID', '5-Cyclopropyl-2-ethyl-2H-pyrazole-3-carboxylicacid', 'Q7119420', 'W-105526', 'PIPES, anhydrous, free-flowing, Redi-Dri(TM), >=99%', 'PIPES, BioXtra, for molecular biology, >=99.5% (T)', '2-[4-(2-sulfoethyl)piperazin-1-yl]ethane-1-sulfonic acid', '2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate', 'PIPES, BioPerformance Certified, suitable for cell culture, >=99%', '1,4-Piperazine-diethanesulfonic acid', 'FT-0635789', 'PIPES', 'PIPES', '5625-37-6']"	302.060628	-1.6203999999999965	both	mcebio	pluskal_mce_1D3_J18_id
RJFAYQIBOAGBLC-UHFFFAOYSA-N	RJFAYQIBOAGBLC	C[Se]CCC(N)C(=O)O	C[Se]CCC(N)C(=O)O	Selenomethionine	['Selenomethionine', 'DL-Selenomethionine', '1464-42-2', 'Seleno-DL-methionine', '2578-28-1', 'Butanoic acid, 2-amino-4-(methylseleno)-', '2-amino-4-(methylselanyl)butanoic acid', '(+-)-Selenomethionine', 'Methionine, seleno', 'SELENIUM METHIONINE', '2-amino-4-methylselanylbutanoic acid', 'Selenomethionine (van)', '2-amino-4-(methylseleno)butanoic acid', '2-Amino-4-(methylselenyl)butyric acid', 'Butyric acid, 2-amino-4-(methylselenyl)-', '2-Amino-4-(methylseleno)butyric Acid', 'J9V40V4PKZ', 'Selenomethionine [USAN]', 'DTXSID7040609', 'CHEBI:27585', 'NCGC00159438-02', 'CCRIS 3970', '(R)-2-Amino-4-(methylselanyl)butanoic acid', 'HSDB 3564', 'EINECS 215-977-0', 'UNII-J9V40V4PKZ', 'Seleno-DL-methionine;DL-Selenomethionine', 'MFCD00063089', '2-amino-4-methylselanyl-butanoic acid', '(s)-(+)-2-amino-4-(methylseleno)butanoic acid', 'Selenomethionine[75Se]', '(S)-2-Amino-4-(methylselenyl)butyric acid', 'bmse000291', 'SCHEMBL63321', 'SELENOMETHIONINE, DL-', 'SELENOMETHIONINE DL-FORM', '(+/-)-SELENOMETHIONINE', 'CHEMBL1474517', 'DTXCID5020609', 'RJFAYQIBOAGBLC-UHFFFAOYSA-N', 'DL-SELENOMETHIONINE [HSDB]', 'BCP24111', 'HY-B1000', 'Tox21_111668', 'DL-SELENOMETHIONINE [WHO-DD]', 'NSC172801', 'NSC724226', '2-amino-4-(methylseleno)-butanoicaci', 'SELENOMETHIONINE DL-FORM [MI]', 'AKOS015854582', 'CS-4494', 'NSC-172801', 'NSC-724226', 'Seleno-DL-methionine, >=99% (TLC)', 'NCGC00159438-03', 'CAS-1464-42-2', 'D92258', 'A818011', 'Q415925', 'Seleno-DL-methionine, certified reference material, TraceCERT(R)', 'L-(+)-Selenomethionine', 'DL-Se-Met', 'FT-0625510', 'FT-0628011', 'FT-0700913', 'Seleno-DL-methionine; DL-Selenomethionine', 'Selenomethionine', 'Selenomethionine', '1464-42-2']	196.9955	-0.0409999999999999	positive	mcebio	pluskal_mce_1D3_J18_id
PYHYGIPVYYRJHU-QWDNBKTCSA-N	PYHYGIPVYYRJHU	CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(N)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O	CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O	PMBN	['PMBN', '86408-36-8', '(2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide', 'CHEMBL501248', 'SCHEMBL21498184', 'PYHYGIPVYYRJHU-QWDNBKTCSA-N', 'HY-106783', 'CS-0026547', 'G12497', '2220175-42-6', 'Polymyxin B nonapeptide (TFA)', 'HY-106783A', 'CS-0128232', '(2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide;2,2,2-trifluoroacetic acid', 'PMBN', 'Polymyxin B nonapeptide (TFA)', '2220175-42-6']	962.566149	-6.897110000000021	negative	mcebio	pluskal_mce_1D3_J18_id
LUEWUZLMQUOBSB-ZLBHSGTGSA-N	LUEWUZLMQUOBSB	OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	maltotetraose	['maltotetraose', '34612-38-9', 'alpha-maltotetraose', 'Cellotetraose', 'MFCD00010576', 'alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp', '(2R,3R,4R,5R)-4-(((2R,3R,4R,5S,6R)-5-(((2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2,3,5,6-tetrahydroxyhexanal', 'alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose', '4mbp', '|A-D-Maltotetraose', '4fe9', 'SCHEMBL52332', 'CHEBI:61988', 'AKOS016009742', '13086-23-2', 'AC-34496', 'AS-56475', 'Amylotetraose; Fujioligo 450; -1,4-Tetraglucose', 'W-202417', 'Q27131508', 'alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc', 'alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucose', '(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol', 'Amylotetraose', 'WURCS=2.0/1,4,3/[a2122h-1a_1-5]/1-1-1-1/a4-b1_b4-c1_c4-d1', '4-O-[4-O-(4-O-alpha-D-Glucopyranosyl-alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]-alpha-D-glucopyranose', 'Amylotetraose; Fujioligo 450; α-1,4-Tetraglucose', 'maltotetraose', 'Maltotetraose', '34612-38-9']	666.221858	-9.748800000000012	negative	mcebio	pluskal_mce_1D3_J18_id
GMMLNKINDDUDCF-RFOBZYEESA-N	GMMLNKINDDUDCF	C[S+]([O-])CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O	C[S+]([O-])CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Glucoraphanin	['Glucoraphanin', '21414-41-5', 'Glucorafanin', '4-methylsulfinylbutyl glucosinolate', 'Sulforaphane glucosinolate', 'CCRIS 9055', '[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate', '4-(methylsulfinyl)butyl glucosinolate', 'Glucoraphani potassium salt', 'SCHEMBL16653150', '(((5-(Methylsulfinyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)pentylidene)amino)oxy)sulfonic acid', 'HY-N4068', 'MFCD08460269', 'AKOS015951184', 'CS-7914', 'DB15436', 'AC-34412', 'A879116', 'RAA', 'DTXSID90894071', 'Glucoraphanin', 'Glucoraphanin', '21414-41-5']	437.048409	-1.7987999999999973	negative	mcebio	pluskal_mce_1D3_J18_id
ZWIADYZPOWUWEW-XVFCMESISA-N	ZWIADYZPOWUWEW	Nc1nc(=O)n(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)cc1	Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1	Cytidine 5'-diphosphate	"[""Cytidine 5'-diphosphate"", ""cytidine-5'-diphosphate"", 'Cytidine diphosphate', '63-38-7', ""Cytidine 5'-(trihydrogen diphosphate)"", ""5'-CDP"", 'Cytidine coenzyme', ""Cytidine 5'-pyrophosphate"", 'CDP', ""Cytidine 5'-diphosphoric acid"", 'Sulbactum sodium', ""Cytidine 5'-pyrophosphoric acid"", 'cytidine-diphosphate', 'BRN 0063920', 'Cytidine pyrophosphate', ""CYTIDINE, 5'-(TRIHYDROGEN PYROPHOSPHATE)"", '34393-59-4', '1ZH821MXU5', 'CHEMBL425252', '102601-46-7', 'CHEBI:17239', '[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate', ""Cytidine 5'-(trihydrogen pyrophosphate)"", '54394-90-0', '((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate', ""CYTIDINE 5/'-DIPHOSPHATE, PERIODATEOXIDIZ ED SODIUM"", 'EINECS 200-557-1', 'UNII-1ZH821MXU5', 'Cytidine 5 -diphosphate', '[3h]cytidine diphosphate', 'bmse000272', ""Cytidine 5''-pyrophosphate"", '4-25-00-03675 (Beilstein Handbook Reference)', 'Cytidine pyrophosphate (6CI)', 'SCHEMBL154172', ""Cytidine 5''-diphosphoric acid"", 'CYTIDINE 5-DIPHOSPHATE, PERIODATEOXIDIZ ED SODIUM', 'SCHEMBL20609277', ""5''-CDP"", 'DTXSID501014481', ""Cytidine5'-(trihydrogendiphosphate)"", 'BDBM50194153', 'AKOS016010110', 'DB04555', ""cytidine 5''-(trihydrogen diphosphate)"", ""cytidine, 5'-(trihydrogen diphosphate)"", 'AS-11807', ""Cytidine, 5''-(trihydrogen pyrophosphate)"", 'NS00070402', ""Cytidine 5'-(trihydrogen diphosphate) (9CI)"", '5 inverted exclamation marka-CDP pound not2Na', 'C00112', 'C16128', ""Cytidine 5'-(trihydrogen pyrophosphate) (8CI)"", 'Cytidine, mono(trihydrogen diphosphate) (ester)', 'A834354', 'Q416847', ""Cytidine 5'-(trihydrogen diphosphate-P-32P) (9CI)"", '689C62C2-5E68-4D32-9718-800937EE9942', '[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid', '[[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid', 'CDP Sodium Salt', 'Cytidine diphosphate sodium salt', ""Cytidine5'-(trihydrogen diphosphate)"", 'MFCD00066486', 'Cytidine 5 inverted exclamation mark -diphosphate', 'Cytidine-5 inverted exclamation marka-diphosphate', ""Cytidine 5'-diphosphate (trisodium salt)"", 'CS-W009631', 'HY-W008915', ""Cytidine 5'-diphosphate"", ""Cytidine 5'-diphosphate (trisodium salt)"", '34393-59-4']"	403.018182	-1.8097200000000004	both	mcebio	pluskal_mce_1D3_J19_id
FGSBNBBHOZHUBO-UHFFFAOYSA-N	FGSBNBBHOZHUBO	O=C(O)CCCC(=O)C(=O)O	O=C(O)CCCC(=O)C(=O)O	2-Oxoadipic acid	['2-Oxoadipic acid', '2-Oxohexanedioic acid', '3184-35-8', 'alpha-Ketoadipic acid', 'Oxoadipic acid', '2-oxoadipate', 'Hexanedioic acid, 2-oxo-', '2-Ketoadipic acid', '2-Oxo-hexanedioic acid', 'Oxoadipate', '2-ketoadipate', 'alpha-Oxoadipic acid', '2-keto-adipate', '2-OXOADIPIC ACID, 98', '2-oxohexanedionic acid', '.alpha.-Ketoadipic acid', 'BB72FKL1M2', 'alpha-ketoadipate', 'a-oxoadipic acid', 'UNII-BB72FKL1M2', 'a-Ketoadipate', 'a-Oxoadipate', 'alpha-ketodipate', 'alpha-Oxoadipate', 'a-Ketoadipic acid', '2-Oxo-hexanedioate', 'OOG', '2-Oxohexanedioicacid', 'alpha-keto-adipic acid', '2-Oxohexanedioic acid #', 'SCHEMBL27768', '.ALPHA.-OXOADIPIC ACID', 'GTPL4657', 'HEXANEDIOIC ACID,2-OXO-', 'CHEBI:15753', 'FGSBNBBHOZHUBO-UHFFFAOYSA-', 'DTXSID20185702', 'LMFA01170121', 'AKOS006230506', '2-Oxoadipic acid, >=95.0% (HPLC)', 'AS-57416', 'DS-016470', 'HY-113227', 'CS-0059355', 'Hexanedioic acid, 2-oxo- (7CI,8CI,9CI)', 'NS00006991', 'C00322', 'Q2823207', 'InChI=1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)', '2-Oxoadipic acid', 'Oxoadipic acid', '3184-35-8']	160.037173	-0.105	negative	mcebio	pluskal_mce_1D3_J19_id
WHUUTDBJXJRKMK-VKHMYHEASA-N	WHUUTDBJXJRKMK	NC(CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O	L-glutamic acid	['L-glutamic acid', 'GLUTAMIC ACID', '56-86-0', '(2S)-2-Aminopentanedioic acid', 'L-glutamate', '(S)-2-Aminopentanedioic acid', 'Glutamidex', 'Glutaminol', 'H-Glu-OH', 'glutacid', 'Aciglut', 'Glutamicol', 'Glutaton', 'L-Glutaminic acid', '(S)-Glutamic acid', 'glutaminic acid', 'Glusate', 'L-glu', 'Acidum glutamicum', 'D-Glutamiensuur', 'L-(+)-glutamic acid', 'alpha-aminoglutaric acid', 'Glutamic acid, L-', '(S)-(+)-Glutamic acid', 'Acido glutamico', 'Acide glutamique', 'Acidum glutaminicum', '1-Aminopropane-1,3-dicarboxylic acid', 'FEMA No. 3285', '25513-46-6', 'Glutamic acid (H-3)', 'alpha-Glutamic acid', 'glut', 'glutamate', 'L-alpha-Aminoglutaric acid', 'L(+)-Glutamic acid', 'Glutamic acid, (S)-', 'CCRIS 7314', '2-Aminoglutaric acid', 'Pentanedioic acid, 2-amino-, (S)-', 'glu', 'AI3-18472', 'Acide glutamique [INN-French]', 'Acido glutamico [INN-Spanish]', 'Acidum glutamicum [INN-Latin]', 'EPA Pesticide Chemical Code 374350', 'NSC 143503', 'Glutamic Acid (L-glutamic acid)', '2-Aminopentanedioic acid, (S)-', 'L-2-Aminoglutaric acid', 'aminoglutaric acid', 'EINECS 200-293-7', 'UNII-3KX376GY7L', 'Glutamic acid (VAN)', '3KX376GY7L', 'INS NO.620', 'DTXSID5020659', 'Glutaminic acid (VAN)', 'CHEBI:16015', 'Gamma-L-Glutamic Acid', 'INS-620', 'Glutamate, L-', 'MFCD00002634', 'Glutamic Acid [USAN:INN]', 'C5H9NO4', 'NSC-143503', 'L-2-amino-pentanedioic acid', 'E620', 'DTXCID30659', 'alpha-Aminoglutaric acid (VAN)', 'HSDB 490', 'E 620', 'E-620', 'EC 200-293-7', 'NCGC00024502-03', 'a-Glutamic acid', '(S)-2-AMINO-1,5-PENTANEDIOIC ACID', 'L-Glutamic acid-13C5', 'a-Aminoglutaric acid', 'Acide glutamique (INN-French)', 'Acido glutamico (INN-Spanish)', 'Acidum glutamicum (INN-Latin)', 'GLUTAMIC ACID (USP-RS)', 'GLUTAMIC ACID [USP-RS]', 'L-a-Aminoglutaric acid', 'L-Glutamic acid-13C5,15N', 'GLUTAMIC ACID (EP MONOGRAPH)', 'GLUTAMIC ACID [EP MONOGRAPH]', 'L-Glutaminsaeure', 'L-Acido glutamico', '.alpha.-Glutamic acid', 'Polyglutamic acid(PGA)', '6899-05-4', 'glt', '2-Amino-pentanedioic acid', '2-aminopentanedioate', '1-amino-propane-1,3-dicarboxylic acid', 'GLUTAMIC ACID [USAN]', 'L-Glutamic acid (9CI)', 'aminoglutarate', 'alpha-Glutamate', 'a-Glutamate', 'L-gluatmate', 'a-Aminoglutarate', 'L-glutamic-acid', 'NSC143503', 'L-Glutamic adid', '2-Aminoglutarate', '1ftj', '1xff', '(S)-glutamate', 'L-a-Aminoglutarate', 'alpha-Aminoglutarate', 'GGL', '(L)-glutamic acid', 'H-Glu', 'L-Glutamic,(S)', 'L-(+)-Glutamate', '55443-55-5', 'L-alpha-Aminoglutarate', 'Glutamic acid (USP)', 'Tocris-0218', '[3h]-l-glutamic acid', '1ii5', '(+)-L-Glutamic acid', '(S)-(+)-Glutamate', '(S)-Glu', 'L-[14C(U)]glutamate', '(S)-2-Aminopentanedioate', 'Biomol-NT_000170', 'GLUTAMIC ACID [MI]', 'L-Glutamic acid (JP17)', 'SCHEMBL2202', 'GLUTAMIC ACID [INN]', 'L-Glutamic acid, 98.5%', 'Lopac0_000529', 'S)-2-Aminopentanedioic acid', 'GLUTAMIC ACID [INCI]', 'GLUTAMIC ACID [VANDF]', 'L-GLUTAMIC ACID [FCC]', 'L-GLUTAMIC ACID [JAN]', 'BPBio1_001132', 'CHEMBL575060', 'GTPL1369', 'GLUTAMIC ACID [WHO-DD]', 'L-GLUTAMIC ACID [FHFI]', 'L-Glutamic acid, 99%, FCC', 'BDBM17657', 'CHEBI:53374', '1-Aminopropane-1,3-dicarboxylate', 'Glutamic acid, L- (7CI,8CI)', 'L (+)-glutamic acid, alpha-form', '1-amino-propane-1,3-dicarboxylate', '138-16-9', 'L-Glutamic acid, non-animal source', 'Pentanedioic acid, 2-amino-, (S)', 'Tox21_113053', 'HB0383', 'HSCI1_000269', 'PDSP1_000128', 'PDSP1_001539', 'PDSP2_000127', 'PDSP2_001523', 's6266', 'AKOS006238837', 'AKOS015854087', 'AM81690', 'CCG-204619', 'DB00142', 'SDCCGSBI-0050512.P002', 'CAS-56-86-0', 'ALANINE IMPURITY B [EP IMPURITY]', 'NCGC00024502-01', 'NCGC00024502-02', 'NCGC00024502-04', 'NCGC00024502-07', '(2S)-2-aminopentanedioic acid;H-Glu-OH', 'AC-11294', 'DS-13284', 'HY-14608', '(S)-1-Aminopropane-1,3-dicarboxylic acid', '(S)-1-Aminopropane-1,3-dicarboxylic  acid', 'CS-0003473', 'G0059', 'NS00095129', 'EN300-52632', 'L-Glutamic acid, BioUltra, >=99.5% (NT)', 'L-Glutamic acid, tested according to Ph.Eur.', 'C00025', 'D00007', 'L-Glutamic acid, NIST(R)RM 8573, USGS40', 'LYSINE ACETATE IMPURITY B [EP IMPURITY]', 'M02979', 'M03872', 'L-Glutamic acid, JIS special grade, >=99.0%', 'L-Glutamic acid, NIST(R) RM 8574, USGS41', 'A831210', 'SR-01000597730', 'J-502415', 'L-Glutamic acid, ReagentPlus(R), >=99% (HPLC)', 'L-Glutamic acid, Vetec(TM) reagent grade, >=99%', 'SR-01000597730-1', 'L-Glutamic acid, >=99%, FCC, natural sourced, FG', 'Q26995161', 'F8889-8668', 'Z756440052', '27322E29-9696-49C1-B541-86BEF72DE2F3', 'Glutamic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Glutamic acid, certified reference material, TraceCERT(R)', 'Glutamic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Glutamic acid, from non-animal source, meets EP testing specifications, suitable for cell culture, 98.5-100.5%', 'L(+)-Monosodium glutamate monohydrate', '(2S)-2-aminopentanedioate', '6106-04-3', 'L-Glutamic acid-[13C5]', '142-47-2', 'L-Glutamic acid monosodium salt', 'MONOSODIUM GLUTAMATE', 'Sodium L-glutamate', 'Sodium glutamate', 'Ajinomoto', 'Glutacyl', 'Monosodium L-glutamate', 'L-Glutamic acid, monosodium salt', 'Glutavene', 'Ancoma', 'l-Monosodium glutamate', 'Chinese seasoning', 'L-Glutamic acid sodium salt', 'Glutamic acid, sodium salt', '16177-21-2', 'L(+) Sodium glutamate', 'Glutamate monosodium salt', 'Sodium hydrogen glutamate', 'Natriumglutaminat', 'Glutamate Sodium', 'Natrium L-hydrogenglutamat', 'Monosodioglutammato', 'Glutammato monosodico', 'FEMA No. 2756', 'Vetsin', 'Zest', 'Sodium (S)-2-amino-4-carboxybutanoate', 'RL-50', 'MSG', 'sodium;(2S)-2-amino-5-hydroxy-5-oxopentanoate', 'Monosodium glutamate anhydrous', 'sodium (2S)-2-amino-4-carboxybutanoate', 'L-Glutamic Acid Monosodium', 'Accent (food additive)', 'Glutamat sodny [Czech]', 'Glutamat sodny', 'Sodium glutamate (VAN)', 'Natriumglutaminat [German]', 'C3C196L9FG', 'Sodium L-glutamate (VAN)', 'Monosodioglutammato [Italian]', 'CCRIS 3625', 'HSDB 580', 'Glutammato monosodico [Italian]', 'Mono Sodium Glutamate', 'Glutamic acid, L-, sodium salt', 'L-Glutamic acid, sodium salt (1:1)', 'Glutamate Sodium [JAN]', 'EINECS 205-538-1', 'L-Glutamic acid, sodium salt (VAN)', 'NSC 135529', 'UNII-C3C196L9FG', 'AI3-18393', 'EINECS 240-313-1', 'Glutamic acid, monosodium salt, L-', 'H-Glu-OH.Na', 'EC 205-538-1', 'SCHEMBL16336', 'DTXSID9020906', 'AKOS027257231', 'sodium 2-amino-5-hydroxy-5-oxopentanoate', 'G0188', 'J-007661', 'L-glutamic acid', 'L-Glutamic acid monosodium salt', '142-47-2']	147.053158	-0.7368999999999997	both	mcebio	pluskal_mce_1D3_J19_id
WRMNZCZEMHIOCP-UHFFFAOYSA-N	WRMNZCZEMHIOCP	OCCc1ccccc1	OCCc1ccccc1	2-PHENYLETHANOL	['2-PHENYLETHANOL', 'Phenethyl alcohol', 'Phenylethyl alcohol', '60-12-8', 'Benzeneethanol', 'Phenylethanol', 'Benzyl carbinol', 'Phenethanol', '2-Phenylethyl alcohol', '2-PHENYL-ETHANOL', 'beta-Phenylethanol', '2-Phenethyl alcohol', 'Benzylmethanol', '2-Phenylethan-1-Ol', 'Benzylcarbinol', 'Methanol, benzyl-', '2-Hydroxyethylbenzene', '1-Phenyl-2-ethanol', 'Ethanol, 2-phenyl-', 'FEMA No. 2858', '2-PEA', 'Benzenethanol', 'Phenethylalcohol', 'Phenyl ethyl alcohol', 'beta-PEA', 'beta-Phenylethyl alcohol', 'beta-Hydroxyethylbenzene', 'Caswell No. 655C', 'beta-Fenylethanol', 'FEMA Number 2858', '1321-27-3', 'beta-Fenethylalkohol', 'Phenethyl alcohol (natural)', 'beta-Phenethyl alcohol', 'HSDB 5002', '2-Phenethanol', '.beta.-Hydroxyethylbenzene', '.beta.-Phenylethyl alcohol', 'Hydroxyethylbenzene', 'EINECS 200-456-2', 'UNII-ML9LGA7468', 'MFCD00002886', 'PhenethylAlcohol-d5', 'EPA Pesticide Chemical Code 001503', 'NSC 406252', 'NSC-406252', 'BRN 1905732', '.beta.-Phenylethanol', 'ML9LGA7468', '.beta.-PEA', 'DTXSID9026342', 'CHEBI:49000', 'AI3-00744', '(2-Hydroxyethyl)benzene', '.beta.-Phenethyl alcohol', 'Phenylethyl alcohol [USP]', '.beta.-(hydroxyethyl)benzene', 'DTXCID206342', 'EC 200-456-2', '4-06-00-03067 (Beilstein Handbook Reference)', 'NSC406252', 'NCGC00166215-02', 'Phenylethyl alcohol (USP)', 'Ethanol, phenyl-', 'PHENYLETHYL ALCOHOL (II)', 'PHENYLETHYL ALCOHOL [II]', 'PHENETHYL ALCOHOL (MART.)', 'PHENETHYL ALCOHOL [MART.]', 'Phenyl Ethanol(Natural)', '2 Phenylethanol', 'PHENYLETHYL ALCOHOL (USP-RS)', 'PHENYLETHYL ALCOHOL [USP-RS]', 'beta-Fenylethanol [Czech]', '2-phenyl ethanol', 'Carbinol, Benzyl', 'beta Phenylethanol', 'CAS-60-12-8', 'Alcohol, Phenethyl', 'beta-Fenethylalkohol [Czech]', 'PEL', 'SMR000059156', 'PHENYLETHYL ALCOHOL (USP MONOGRAPH)', 'PHENYLETHYL ALCOHOL [USP MONOGRAPH]', 'Alcohol, Phenylethyl', 'benzene-ethanol', 'Mellol', 'phenyl-ethanol', 'Benzyl-Methanol', '2-PhenyIethanol', 'phenylethyl-alcohol', '.beta.-Phenethanol', 'HY1', '.beta.-Fenylethanol', 'b-Hydroxyethylbenzene', 'Benzyl ethyl alcohol', '2-phenyl-1-ethanol', 'Benzeneethanol, 9CI', '2-phenylethane-1-ol', 'betaphenylethyl alcohol', '.beta.-Fenethylalkohol', '2-Phenylethanol, USP', 'METHANOL, BENZYL', 'A-PEA', 'beta -hydroxyethylbenzene', '2-Phenylethanol, 99%', '.beta.-P.E.A.', '(BETA-PEA)', 'Phenylethyl alcohol, USAN', 'bmse000659', 'Phenylethyl, beta- alcohol', '2-(2-Hydroxyethyl)benzene', 'SCHEMBL1838', 'WLN: Q2R', 'MLS001066349', 'MLS001336026', 'FEMA NUMBER 2858.', 'PHENETHYL ALCOHOL [MI]', 'Phenethyl alcohol, 8CI, BAN', 'CHEMBL448500', 'beta-(HYDROXYETHYL)BENZENE', 'PHENETHYL ALCOHOL [FCC]', 'PHENYLETHYL, B- ALCOHOL', 'PHENETHYL ALCOHOL [INCI]', 'BDBM85807', 'FEMA 2858', 'HMS2093H05', 'HMS2233H06', 'HMS3374P04', 'Pharmakon1600-01505398', 'PHENYLETHYL ALCOHOL [FHFI]', 'PHENYLETHYL ALCOHOL [HSDB]', 'PHENETHYL ALCOHOL [WHO-DD]', 'BCP32115', 'CS-B1821', 'HY-B1290', 'NSC_6054', 'Tox21_113544', 'Tox21_201322', 'Tox21_303383', 'BBL036905', 'NSC759116', 's3703', 'STL281950', '2-Phenylethanol, >=99.0% (GC)', 'AKOS000249688', 'Tox21_113544_1', 'CCG-213419', 'DB02192', 'NSC-759116', 'CAS_60-12-8', 'Phenethyl alcohol, >=99%, FCC, FG', 'NCGC00166215-01', 'NCGC00166215-03', 'NCGC00166215-05', 'NCGC00257347-01', 'NCGC00258874-01', 'AC-18484', 'SBI-0206858.P001', 'NS00004212', 'P0084', 'EN300-19347', 'C05853', 'D00192', 'D70868', 'Phenethyl alcohol, natural, >=99%, FCC, FG', 'AB00698274_05', 'A832606', 'Q209463', 'SR-01000763553', 'Phenylethyl alcohol;Phenethyl alcohol;Benzeneethanol', 'Q-200318', 'SR-01000763553-2', '0DE4CADC-AB8A-4038-BD6F-EBD009885652', 'F0001-1575', 'Z104473586', '2-phenylethanol;2-Phenylethyl alcohol;Benzeneethanol;Phenylethanol', 'InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H', 'Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard', 'Phenylethyl Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material', '19601-20-8', 'FT-0613332', 'FT-0673679', 'Phenylethyl alcohol; Phenethyl alcohol; Benzyl carbinol', '2-PHENYLETHANOL', '2-Phenylethanol', '60-12-8']	122.073165	1.16669	missing	mcebio	pluskal_mce_1D3_J19_id
XZNUGFQTQHRASN-XQENGBIVSA-N	XZNUGFQTQHRASN	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O	CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O	apramycin	['apramycin', 'Nebramycin II', '37321-09-8', 'Nebramycin factor 2', 'Apramycinum', 'Apramicina', 'Apramycine', 'EL-857', 'CHEBI:2790', '(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol', '4-O-((8R)-2-Amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl)-2-deoxy-D-streptamine', '4-O-(3alpha-Amino-6alpha-((4-amino-4-deoxy-alpha-D-glucopyranosyl)oxy)-2,3,4,5abeta,6,7,8,8aalpha-octahydro-8beta-hydroxy-7beta-(methylamino)pyrano(3,2-b)pyran-2alpha-yl)-2-deoxy-D-streptamine', 'DTXSID5045465', '388K3TR36Z', 'EBL-1003', '(2R,3R,4S,5S,6S)-5-Amino-2-(((2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl)oxy)-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol', 'Ambylan', 'Apralan', '(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl 4-amino-4-deoxy-alpha-D-glucopyranoside', 'AM2', 'Apramycine [INN-French]', 'Apramycinum [INN-Latin]', 'Apramicina [INN-Spanish]', 'Apramycin [USAN:INN:BAN]', 'UNII-388K3TR36Z', 'NSC-758938', 'NCGC00016836-01', 'EINECS 253-460-1', 'CAS-37321-09-8', 'EL 857', 'APRAMYCIN [INN]', 'APRAMYCIN [MI]', 'Apramycin (USAN/INN)', 'APRAMYCIN [USAN]', 'EL-857/820', 'Apramycin (Nebramycin II)', 'APRAMYCIN [MART.]', 'SCHEMBL18388', 'CHEMBL1230961', 'DTXCID3025465', 'GTPL10760', 'EL857', 'HMS2090I15', 'D-Streptamine, O-4-amino-4-deoxy-alpha-D-glucopyranosyl-(1-8)-O-(8R)-2-amino-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octadialdo-1,5:8,4-dipyranosyl-(1-4)-2-deoxy-', 'Tox21_110639', 'AKOS032944905', 'DB04626', 'NSC 758938', 'HY-17558', 'C01555', 'D02322', 'AB01275497-01', 'Apramycin, Antibiotic for Culture Media Use Only', 'A936645', 'Q418940', 'W-106548', '(2R,3R,4S,5S,6S)-5-amino-2-((2R,3S,4R,4aR,6S,7R)-7-amino-6-((1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyloxy)-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol', '(2R,3R,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol (non-preferred name)', '4-O-((8R)-2-AMINO-8-O-(4-AMINO-4-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL)-2,3,7-TRIDEOXY-7-(METHYLAMINO)-D-GLYCERO-.ALPHA.-D-ALLO-OCTODIALDO-1,5:8,4-DIPYRANOS-1-YL)-2-DEOXY-D-STREPTAMINE', 'D-STREPTAMINE, 4-O-((8R)-2-AMINO-8-O-(4-AMINO-4-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL)-2,3,7-TRIDEOXY-7-(METHYLAMINO)-D-GLYCERO-.ALPHA.-D-ALLO-OCTODIALDO-1,5:8,4-DIPYRANOS-1-YL)-2-DEOXY-', 'D-Streptamine, 4-O-((8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl)-2-deoxy-', 'D-Streptamine, O-4-amino-4-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.8)-O-(8R)-2-amino-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranosyl-(1.fwdarw.4)-2-deoxy-', '65710-07-8', 'Apramycin (sulfate)', 'Apramycin sulfate', 'Apramycin sulphate', '8UYL6NAZ3Q', 'AI3-29795', '410097-64-2', 'Apramycin sulfate salt', '(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol sulfuric acid', '(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol;sulfuric acid', '(2R,3R,4S,5S,6S)-5-amino-2-(((2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl)oxy)-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol sulfate', 'Nebramycin II (sulfate)', 'UNII-8UYL6NAZ3Q', 'EINECS 265-890-7', 'Apramycin, sulfate (2:5)', 'SCHEMBL94999', '(+)-APRAMYCIN SULFATE', 'APRAMYCIN SULFATE [MART.]', 'CHEBI:190734', 'HY-B1329', 'MFCD06200257', 's4254', 'AKOS016010323', 'APRAMYCIN SULFATE [GREEN BOOK]', 'CCG-270308', 'CS-4854', 'Apramycin sulfate salt, >=95% (TLC)', 'AS-35223', 'A923667', 'ino-6-(hydroxymethyl)oxane-3,4-diol;sulfuric acid', 'W-104790', 'Apramycin Sulfate, Antibiotic for Culture Media Use Only', '(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-am', '(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol;suluric acid', '(2R,3R,4S,5S,6S)-5-Amino-2-(((2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl)oxy)-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol xsulfate', '(2R,3R,4S,5S,6S)-5-Amino-2-(((2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl)oxy)-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diolxsulfate', 'D-STREPTAMINE, O-4-AMINO-4-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1-8)-O-(8R)-2-AMINO-2,3,7-TRIDEOXY-7-(METHYLAMINO)-D-GLYCERO-.ALPHA.-D-ALLO-OCTODIALDO-1,5:8,4-DIPYRANOSYL-(1-4)-2-DEOXY-, SULFATE', 'D-Streptamine, O-4-amino-4-deoxy-alpha-D-glucopyranosyl-(1-8)-O-(8R)-2-amino-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octadialdo-1,5:8,4-dipyranosyl-(1-4)-2-deoxy-, sulfate (salt)', 'apramycin', 'Apramycin (sulfate)', '65710-07-8']	539.280257	-6.949300000000007	both	mcebio	pluskal_mce_1D3_J19_id
QWYFHHGCZUCMBN-SECBINFHSA-O	QWYFHHGCZUCMBN	CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	SCHEMBL12137158	['SCHEMBL12137158', '[(2R)-2-Butanoyloxy-3-carboxypropyl]-trimethylazanium', 'Q63399131', 'Butyrylcarnitine', '25576-40-3', 'Butyryl-L-carnitine', 'O-butanoyl-L-carnitine', 'L-Carnitine butyryl ester', 'n-Butyryl-L-(-)-carnitin', 'O-butanoyl-carnitine', 'O-Butanoylcarnitine', '3-butanoyloxy-4-trimethylammonio-butanoate', '(R)-3-(butyryloxy)-4-(trimethylammonio)butanoate', '(3R)-3-(butanoyloxy)-4-(trimethylazaniumyl)butanoate', 'n-Butyryl-L-(-)-carnitin [German]', 'BRN 4138519', 'C4Butyryl-L-carnitine', 'O-butanoyl-(R)-carnitine', 'n-Butyryl-L(-)-carnitine', 'SCHEMBL886918', '(3R)-3-butanoyloxy-4-(trimethylazaniumyl)butanoate', 'CHEBI:21949', 'DTXSID10180266', 'LMFA07070003', 'AKOS037646006', '1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-, inner salt, (R)-', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, butyrate, L-', 'AS-65654', 'Butyryl-L-carnitine, >=97.0% (TLC)', 'HY-113168', 'CS-0062329', '(3-carboxy-2-hydroxypropyl)trimethyl-L-butyrate', '(3R)-3-(butyryloxy)-4-(trimethylammonio)butanoate', '(3R)-3-(butyryloxy)-4-(trimethylazaniumyl)butanoate', 'Q27109418', '(R)-3-carboxy-N,N,N-trimethyl-2-(1-oxobutoxy)-1-Propanaminium', 'ester with (3-carboxy-2-hydroxypropyl)trimethylammonium  L-Butyric acid', 'ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium Butyric acid', 'SCHEMBL12137158', 'Butyrylcarnitine', '25576-40-3']	232.154335	0.8792000000000002	positive	mcebio	pluskal_mce_1D3_J19_id
PANKHBYNKQNAHN-MQQNZMFNSA-N	PANKHBYNKQNAHN	CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O	CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O	Crocetin	"['Crocetin', 'Transcrocetin', '27876-94-4', 'trans-Crocetin', ""8,8'-Diapocarotenedioic acid"", 'Transcrocetinate', '(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid', 'Transcrocetin [INN]', ""8,8'-Diapo-psi,psi-carotenedioic acid"", '8,8-Diapocarotenedioic acid', 'Transcrocetinic acid', ""8,8'-Diapocarotene-8,8'-dioic acid"", 'CI 75100', 'LEAF-4L7520', 'Transcrocetin [USAN]', 'CHEBI:3918', 'CHEMBL464792', 'LEAF-4L6715', '20TC155L9C', '27876-94-4 (free acid)', ""8,8'-diapo-8,8'-carotenedioic acid"", 'NSC-407300', 'CI-75100', 'alpha-Crocetin', '8022-19-3', '.alpha.-Crocetin', 'CCRIS 7484', '(2Z,4E,6Z,8E,10Z,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid', 'EINECS 248-708-0', 'NSC 407300', 'alpha Crocetin', 'NSC407300', 'CROCETIN [INCI]', 'CROCETIN [MI]', 'trans-Crocetin - 98%', ""8,8'-Diapo-.psi.,.psi.-carotenedioic acid"", 'Croceic Acid; Transcrocetin', 'Transcrocetin [USAN:INN]', '2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (all-E)-', 'Saffron C.I. 75100', 'SCHEMBL20977', '(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid', 'UNII-20TC155L9C', 'TRANSCROCETIN [WHO-DD]', ""8,8''-diapocarotenedioic acid"", 'CI 75100 [INCI]', 'DTXSID201015585', 'HY-N2072', 'WHO 9931', 'BDBM50269617', 'MFCD00017359', 'MFCD00064590', 'AKOS022186332', 'DB05974', 'LMPR0104010020', ""8,8''-diapo-psi,psi-carotenedioic acid"", ""8,8''-diapo-8,8''-carotenedioic acid"", 'AC-35087', 'AS-59348', 'LS-14790', 'CS-0018577', 'C08588', 'LEAF-4L6715 COMPONENT TRANSCROCETINATE', 'A819224', 'Q-100354', 'Q2714546', 'TRANSCROCETINATE LIPOSOMAL COMPONENT OF LEAF-4L6715', '2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-', '(ALL-E)-2,6,11,15-TETRAMETHYLHEXADECA-2,4,6,8,10,12,14-HEPTAENEDIOIC ACID', '2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-,(all-E)-', ""(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid8,8''-diapocarotene-8,8''-dioic acid"", '(2Z,4E,6Z,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid;Crocetin', '2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOIC ACID, 2,6,11,15-TETRAMETHYL-, (2E,4E,6E,8E,10E,12E,14E)-', '504-39-2', 'Crocetin aglycon', '591230-99-8', 'Transcrocetinate disodium', 'Trans sodium crocetinate', 'Transcrocetinate sodium', 'disodium trans-crocetinate', 'TRANS-SODIUM CROCETINATE', 'Trans-crocetin sodium', 'Transcrocetinate sodium [USAN]', '64603-92-5', 'YP57637WMX', '591230-99-8 (sodium 1', 'Disodium (all-E)-2,6,11,15-tetramethylhexadecahepta-2,4,6,8,10,12,14-enedioate', 'sodium (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', 'Transcrocetinate disodium (Disodium trans-crocetinate)', '2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, sodium salt (1:2), (2E,4E,6E,8E,10E,12E,14E)-', 'Transcrocetinate sodium salt', 'UNII-YP57637WMX', 'Crocetin sodium', 'CHEMBL3137335', 'AKOS037515031', 'TRANSCROCETINATE SODIUM [WHO-DD]', 'E80767', 'Q27294636', 'disodium;(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', 'Crocetin', 'Transcrocetinate disodium', '591230-99-8']"	328.167459	4.609400000000004	missing	mcebio	pluskal_mce_1D3_J19_id
FHZPGIUBXYVUOY-VWGYHWLBSA-N	FHZPGIUBXYVUOY	CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CO)C(N)=O	C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O	Dermorphin	['Dermorphin', '77614-16-5', 'H-Tyr-D-ala-phe-gly-tyr-pro-ser-NH2', '(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide', 'CHEMBL278789', '2SEC01B703', 'Tyr-D-Ala-Phe-Gly-Tyr-Pro-Ser-NH2', 'Tyrosyl-alanyl-phenylalanyl-glycyl-tyrosyl-prolyl-serinamide', 'UNII-2SEC01B703', 'YAFGYPS-NH2', 'SCHEMBL237169', 'Tyr-Ala-Phe-Gly-Tyr-Pro-Ser', 'DTXSID40228281', 'CHEBI:177767', 'EX-A7078', 'HY-P0244', 'BDBM50059841', 'Tyr-DAla-Phe-Gly-Tyr-Pro-Ser-NH2', 'MS-31482', 'NS00096954', 'C20030', 'G12242', 'Q1771654', 'L-SERINAMIDE, L-TYROSYL-D-ALANYL-L-PHENYLALANYLGLYCYL-L-TYROSYL-L-PROLYL-', '(S)-1-[(S)-2-[2-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-acetylamino]-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid ((S)-1-carbamoyl-2-hydroxy-ethyl)-amide', '(S)-N-((S)-1-amino-3-hydroxy-1-oxopropan-2-yl)-1-((2S,8S,11R,14S)-14-amino-8-benzyl-2-(4-hydroxybenzyl)-15-(4-hydroxyphenyl)-11-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)pyrrolidine-2-carboxamide', '1-[2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-acetylamino]-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid (1-carbamoyl-2-hydroxy-ethyl)-amide', '1-[2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-acetylamino]-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid (1-carbamoyl-2-hydroxy-ethyl)-amide (Dermorphin)', '1-[2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-acetylamino]-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid (1-carbamoyl-2-hydroxy-ethyl)-amide(Dermorphin)', 'Dermorphin;1-[2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-acetylamino]-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid (1-carbamoyl-2-hydroxy-ethyl)-amide', 'DERMORPHIN ACETATE', 'Dermorphin', 'Dermorphin', '77614-16-5']	802.36499	-3.092049999999991	both	mcebio	pluskal_mce_1D3_J19_id
CKLJMWTZIZZHCS-REOHCLBHSA-N	CKLJMWTZIZZHCS	NC(CC(=O)O)C(=O)O	N[C@@H](CC(=O)O)C(=O)O	L-aspartic acid	['L-aspartic acid', 'aspartic acid', '56-84-8', 'H-Asp-OH', 'L-aspartate', 'Asparagic acid', '(2S)-2-aminobutanedioic acid', 'aspartate', 'Aspatofort', '(S)-2-Aminosuccinic acid', 'L-Aminosuccinic acid', 'L-Asparagic acid', 'Asparaginic acid', 'L-Asparaginic acid', '(S)-Aspartic acid', 'Aspartic acid, L-', '(2S)-Aspartic acid', '(S)-Aminobutanedioic acid', 'L-Aspartinsaeure', 'L-Asparaginsaeure', 'L-Asparaginsyra', 'Acidum asparticum', 'L-(+)-Aspartic acid', 'L-2-Aminobutanedioic acid', 'Aspartate, L-', 'Asparaginsaeure', 'L-Asp', '25608-40-6', '2-aminosuccinic acid', 'Aminosuccinic acid', 'Butanedioic acid, amino-, (S)-', 'Asparaginsaeure [German]', '(+)-Aspartic acid', '(L)-ASPARTIC ACID', 'Acido aspartico', 'Aspartic acid (VAN)', 'Acide aspartique', 'Asparagic acid (VAN)', '(S)-(+)-Aminosuccinic acid', 'Asparaginic acid (VAN)', 'Acide aspartique [INN-French]', 'Acido aspartico [INN-Spanish]', 'HSDB 1430', 'Deamidated asparagine', 'NSC 3973', 'AI3-04461', 'FEMA No. 3565', 'CCRIS 6181', 'Acidum asparticum [INN-Latin]', '6899-03-2', 'CHEBI:17053', 'BRN 1723530', 'UNII-30KYC7MIAI', '30KYC7MIAI', 'L( )-Aminobernsteinsaeure', 'L(+)-Aminobernsteinsaeure', 'asp', 'EINECS 200-291-6', '(S)-2-aminobutanedioic acid', 'C4H7NO4', 'Beta-L-Aspartic Acid', 'FEMA NO. 3656', 'MFCD00002616', '(S)-(+)-Aspartic acid', 'CHEMBL274323', 'DTXSID7022621', 'EC 200-291-6', '(S)-Aspartate', '(+)-Aspartate', 'ASPARTIC ACID (II)', 'ASPARTIC ACID [II]', 'L-Aspartic acid-13C4', '1-Amino-1,2-carboxyethane', 'asparaginsaure', '(S)-Aminobutanedioate', 'ASPARTIC ACID (MART.)', 'ASPARTIC ACID [MART.]', 'ASPARTIC ACID (USP-RS)', 'ASPARTIC ACID [USP-RS]', 'NSC3973', 'ASPARTIC ACID (EP IMPURITY)', 'ASPARTIC ACID [EP IMPURITY]', 'L-Asparticacid', 'l aspartic acid', 'ASPARTIC ACID (EP MONOGRAPH)', 'ASPARTIC ACID [EP MONOGRAPH]', 'ASPARTIC ACID (USP MONOGRAPH)', 'ASPARTIC ACID [USP MONOGRAPH]', 'L- Aspartic acid', 'ALANINE IMPURITY A (EP IMPURITY)', 'ALANINE IMPURITY A [EP IMPURITY]', 'Aspartic Acid [USAN:INN]', '(S)-Aminosuccinic Acid', 'LYSINE ACETATE IMPURITY A (EP IMPURITY)', 'LYSINE ACETATE IMPURITY A [EP IMPURITY]', '4-04-00-02998 (Beilstein Handbook Reference)', '39162-75-9', 'CHEBI:22660', 'Aminosuccinate', 'Asparagate', 'Asparatate', 'NSC-3973', 'aspartic acid,l', 'l-aspartic-acid', 'L-Asparagate', 'L-Aminosuccinate', 'Aspartic acid [USAN:USP:INN]', 'aspartate magnesium', '(L)-Aspartate', 'alpha-Aminosuccinate', '(2S)-Aspartate', 'L-(+)-Aspartate', '[3H]-L-aspartate', 'L-[14C]aspartate', 'L-Aspartic acid, 2', '[3H]L-aspartic acid', '(R)-2-aminosuccinate', '(S)-2-aminosuccinate', 'Tocris-0214', '[3h]-l-asp', '(S)-amino-Butanedioate', 'alpha-Aminosuccinic acid', '(S)-(+)-Aspartate', '[3H]-L-aspartic acid', 'L-Aspartic acid (9CI)', '2-Amino-3-methylsuccinate', 'Biomol-NT_000168', 'bmse000031', 'bmse000875', 'Aspartic acid (USP/INN)', 'ASPARTIC ACID [MI]', 'L-Aspartic acid (JP17)', 'SCHEMBL3231', '(S)-amino-Butanedioic acid', 'ASPARTIC ACID [INN]', 'L-Aspartic acid, >=98%', 'L-Aspartic acid, 99.0%', 'Lopac0_000133', 'ASPARTIC ACID [HSDB]', 'ASPARTIC ACID [INCI]', 'ASPARTIC ACID [USAN]', 'Aspartic acid, L- (8CI)', 'ASPARTIC ACID [VANDF]', 'Aspartic Acid (Aspartic Acid)', 'L-Aspartic acid (H-Asp-OH)', 'L-ASPARTIC ACID [FCC]', 'L-ASPARTIC ACID [JAN]', '(2S)-2-azanylbutanedioic acid', 'BPBio1_001128', 'DTXCID402621', 'GTPL3309', 'GTPL4534', 'ASPARTIC ACID [WHO-DD]', 'L-ASPARTIC ACID [FHFI]', 'BDBM18125', 'L-Aspartic acid, >=98%, FG', 'HMS3260K08', '.alpha.-Aminosuccinic acid, (L)-', '55443-54-4', 'HY-N0666', 'STR04614', 'Tox21_500133', 'HB0374', 'PDSP1_000819', 'PDSP2_000806', 'AKOS006239578', 'AKOS015853957', 'AM81585', 'CCG-204228', 'DB00128', 'LP00133', 'SDCCGSBI-0050121.P002', 'potassium aspartate and magnesium aspart', 'L-Aspartic acid (H-Asp-OH) USP grade', 'NCGC00024499-01', 'NCGC00024499-02', 'NCGC00024499-03', 'NCGC00024499-04', 'NCGC00024499-05', 'NCGC00024499-06', 'NCGC00024499-10', 'NCGC00260818-01', 'BP-13291', 'L-Aspartic acid, Vetec(TM) reagent grade', 'A0546', 'CS-0009701', 'EU-0100133', 'L-Aspartic acid, BioXtra, >=99% (HPLC)', 'NS00074191', 'S5632', 'EN300-64901', 'L-Aspartic acid, BioUltra, >=99.5% (T)', 'A 9256', 'A-9220', 'C00049', 'D00013', 'D70832', 'M03000', 'L-Aspartic acid, SAJ special grade, >=99.0%', 'A817928', 'A824434', 'L-Aspartic acid, reagent grade, >=98% (HPLC)', 'Q178450', 'SR-01000597734', 'SR-01000597734-3', 'F8889-8684', 'Z995084132', 'A4B5FB11-A4B6-4D75-9860-2ACF670700B9', 'Aspartic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Aspartic acid, certified reference material, TraceCERT(R)', 'Aspartic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Aspartic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'L-Aspartic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Aspartic acid, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-Aspartic acid-[13C4]', 'aspartic acid (L-aspartic acid)', 'DB-029944', '3230-94-2', 'L-Ornithine L-aspartate', 'L-Ornithine-L-aspartate', 'L-Ornithine L-aspartate salt', 'Ornithine aspartate', '(S)-2,5-Diaminopentanoic acid compound with (S)-2-aminosuccinic acid (1:1)', 'Ornithine Aseparate', '(2S)-2-aminobutanedioic acid;(2S)-2,5-diaminopentanoic acid', 'Ornithine Aspartate (L-Ornithine L-Aspartate)', 'MFCD00058084', 'C9H19N3O6', 'Hepa-Merz (TN)', 'LOLA', 'RUIGAN', 'SCHEMBL361185', 'DTXSID30883964', 'BCP13530', 'HY-A0282', 'ORNITHINE ASPARTATE [WHO-DD]', 'L-Ornithine L-aspartate salt, powder', 'AKOS015998595', 'L-ORNITHINE-L-ASPARTATE (SALT)', 'ORNITHINE L-FORM ASPARTATE [MI]', 'AS-12577', 'L-ORNITHINE, L-ASPARTATE (1:1)', 'CS-0019764', 'O0440', 'ORNITHINE, L-, L-ASPARTATE (1:1)', 'D08303', 'D70545', 'A821231', 'Q-102756', 'Q27281401', '(S)-2,5-Diaminopentanoic acid (S)-2-aminosuccinic acid salt', '(S)-2,5-Diaminopentanoicacidcompoundwith(S)-2-aminosuccinicacid(1:1)', 'L-aspartic acid', 'L-Ornithine L-aspartate', '3230-94-2']	133.037508	-1.127	negative	mcebio	pluskal_mce_1D3_J19_id
ZVXNYZWXUADSRV-UHFFFAOYSA-N	ZVXNYZWXUADSRV	CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1	CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1	OCTENIDINE	"['OCTENIDINE', '71251-02-0', ""1-Octanamine, N,N'-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-"", 'OZE0372S5A', 'N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine', 'Octenidine (INN)', 'OCTENIDINE [INN]', 'Win41464;Win-41464;Win 41464', ""N,N'-(1,1'-(Decane-1,10-diyl)bis(pyridin-1(1H)-yl-4(1H)-ylidene))bis(octan-1-amine)"", 'Octenidina', 'Octenidinum', 'Octenidine [INN:BAN]', 'Octenidinum [INN-Latin]', 'Octenidina [INN-Spanish]', 'N-(1-{10-[4-(octylimino)-1,4-dihydropyridin-1-yl]decyl}-1,4-dihydropyridin-4-ylidene)octan-1-amine', 'UNII-OZE0372S5A', 'Octenidin', 'OCTENIDINE [MI]', ""1,1'-Decamethylebis-(1,4-dihydro-4-(octaimino)pyridin) (IUPAC)"", 'OCTENIDINE [WHO-DD]', 'SCHEMBL124821', 'CHEMBL1199480', 'DTXSID70221427', 'CHEBI:135826', 'HY-B2170', 'AKOS015900152', 'DB12624', 'LAS-41003 COMPONENT OCTENIDINE', 'CS-0020931', 'FT-0630803', 'NS00003983', 'D08289', 'A914602', 'Q27285931', ""N,N'-(1,1'-(decane-1,10-diyl)bis(pyridin-1(1H)-yl-4(1H)-ylidene))dioctan-1-amine"", '70775-75-6', 'ACT04262', 'DB-055510', '1,1-Decamethylenebis(1,4-dihydro-4-(octylimino)pyridine)(Dihydrochloride form)', 'Octenidine (dihydrochloride)', 'Octenidine dihydrochloride', 'OCTENIDINE HYDROCHLORIDE', 'Octenidine HCl', 'Sensidin do', 'Win 41464-2', 'Octenidine hydrochloride [USAN]', 'U84956NU4B', 'LAS189962', 'LAS-189962', 'WIN-41464-2', ""1,1'-(Decane-1,10-diyl)bis(N-octylpyridin-4(1H)-imine) dihydrochloride"", 'N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine;dihydrochloride', 'Octenidine hydrochloride (USAN)', ""1,1'-Decamethylenebis(1,4-dihydro-4-(octylimino)pyridine) dihydrochloride"", ""1-Octanamine, N,N'-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-, dihydrochloride"", 'CHEMBL36342', 'OCTENIDINE HCL [INCI]', 'SCHEMBL126065', 'UNII-U84956NU4B', 'HY-B2170A', 'DTXSID90221025', 'Win-414642', 'BCP22785', 'EINECS 274-861-8', 'MFCD01938808', 's5012', 'CCG-270262', 'CS-6224', 'OCTENIDINE DIHYDROCHLORIDE [MI]', 'OCTENIDINE HYDROCHLORIDE [MART.]', 'OCTENIDINE HYDROCHLORIDE [WHO-DD]', 'O0388', 'D05222', 'D86682', 'A847887', 'Q1409243', 'B2692-013330', ""N,N'-(1,10-Decanediyldi-1(4H)-pyridinyl-4-ylidene)bis(1-octanamine) dihydrochloride"", 'OCTENIDINE', 'Octenidine (dihydrochloride)', '70775-75-6']"	550.497448	11.432779999999989	missing	mcebio	pluskal_mce_1D3_J20_id
WHTVZRBIWZFKQO-UHFFFAOYSA-N	WHTVZRBIWZFKQO	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	chloroquine	"['chloroquine', '54-05-7', 'Aralen', 'Chlorochin', 'Chloraquine', 'Artrichin', 'Chloroquina', 'Chloroquinium', 'Capquin', 'Reumachlor', 'Chemochin', 'Chlorquin', 'Clorochina', 'Malaquin', 'Bemaco', 'Arthrochin', 'Bemasulph', 'Chingamin', 'Cidanchin', 'Cocartrit', 'Dichinalex', 'Gontochin', 'Pfizerquine', 'Quinachlor', 'Quinercyl', 'Quinoscan', 'Tresochin', 'Benaquin', 'Bipiquin', 'Elestol', 'Heliopar', 'Iroquine', 'Klorokin', 'Lapaquin', 'Malaren', 'Mesylith', 'Neochin', 'Quinilon', 'Roquine', 'Sanoquin', 'Silbesan', 'Siragan', 'Solprina', 'Sopaquin', 'Trochin', 'Amokin', 'Imagon', 'Nivaquine B', 'Bemaphate', 'Resoquine', 'Malarex', 'Chloroquinum', 'Cloroquina', 'Ronaquine', 'Nivaquine', 'Chlorochine', 'Chlorochinum', 'Quinagamine', 'Khingamin', 'N4-(7-chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine', 'Avlochlor', 'Nivachine', 'Quinagamin', 'Quingamine', 'Resochen', 'Resoquina', 'Reumaquin', 'WIN 244', 'Delagil', 'ST 21 (pharmaceutical)', '1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-', 'RP 3377', 'Chloroquinum [INN-Latin]', 'Cloroquina [INN-Spanish]', 'W 7618', '(+-)-Chloroquine', 'CCRIS 3439', 'CHEBI:3638', 'HSDB 3029', '7-Chloro-4-((4-(diethylamino)-1-methylbutyl)amino)quinoline', 'N4-(7-Chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine', '{4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine', 'EINECS 200-191-2', 'UNII-886U3H6UFF', 'Chloroin', 'Miniquine', 'Rivoquine', 'Tanakene', 'Arolen', 'NSC 187208', 'NSC-187208', 'BRN 0482809', '886U3H6UFF', 'Gontochin phosphate', 'CHEMBL76', '4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine', 'SN 6718', 'Chloroquine [USP:INN:BAN]', 'Ipsen 225', 'N(sup 4)-(7-Chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-1,4-pentanediamine', 'CQ', 'DTXSID2040446', '7-Chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]quinoline', 'Quinoline, 7-chloro-4-((4-(diethylamino)-1-methylbutyl)amino)-', '1,4-Pentanediamine, N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-', 'MFCD00024009', 'NSC187208', 'SN 7618', 'Chloroquine (VAN)', 'Clorochina [DCIT]', 'N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine', 'Chloroquinum (INN-Latin)', 'Cloroquina (INN-Spanish)', '3377 RP', '1,4-Pentanediamine, N(sup 4)-(7-chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-', 'CHLOROQUINE (MART.)', 'CHLOROQUINE [MART.]', 'Chloroquine (USP:INN:BAN)', '1246815-14-4', '3377 RP opalate', 'Chloroquin', 'CHLOROQUINE (USP IMPURITY)', 'CHLOROQUINE [USP IMPURITY]', 'CHLOROQUINE (USP MONOGRAPH)', 'CHLOROQUINE [USP MONOGRAPH]', 'Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-', 'N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine', 'ST 21', '1,4-PENTANEDIAMINE, N(SUP 4)-(7-CHLORO-4-QUINOLINYL)-N(SUP 1),N (SUP 1)-DIETHYL-', 'NSC14050', 'Chloroquine (USP/INN)', 'Malaquin (*Diphosphate*)', 'Cloroquine', 'Chloroquine, 17', 'Arechin (Salt/Mix)', 'Delagil (Salt/Mix)', 'Tanakan (Salt/Mix)', 'RP-3377', 'Bemaphate (Salt/Mix)', 'Resoquine (Salt/Mix)', 'Spectrum_000132', 'Chloroquine + Proveblue', 'CHLOROQUINE [MI]', 'Prestwick0_000548', 'Prestwick1_000548', 'Prestwick2_000548', 'Prestwick3_000548', 'Spectrum2_000127', 'Spectrum3_000341', 'Spectrum4_000279', 'Spectrum5_000707', 'CHLOROQUINE [INN]', '(.+/-.)-Chloroquine', 'CHLOROQUINE [HSDB]', 'Epitope ID:131785', 'MolMap_000009', 'CHLOROQUINE [VANDF]', 'SCHEMBL8933', 'Lopac0_000296', 'BSPBio_000595', 'BSPBio_002001', 'CHLOROQUINE [WHO-DD]', 'KBioGR_000778', 'KBioSS_000592', 'DivK1c_000404', 'CU-01000012392-2', 'SPBio_000174', 'SPBio_002516', 'GNF-Pf-4216', 'BPBio1_000655', 'GTPL5535', 'DTXCID0020446', 'BDBM22985', 'KBio1_000404', 'KBio2_000592', 'KBio2_003160', 'KBio2_005728', 'KBio3_001221', 'P01BA01', 'NINDS_000404', 'HMS2090O03', 'N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine', 'HY-17589A', 's6999', 'AKOS015935106', 'CCG-204391', 'CS-W004760', 'DB00608', 'KH-0005', 'SB73098', 'SDCCGSBI-0050284.P005', 'IDI1_000404', 'SMP2_000034', 'NCGC00015256-02', 'NCGC00015256-03', 'NCGC00015256-04', 'NCGC00015256-05', 'NCGC00015256-06', 'NCGC00015256-07', 'NCGC00015256-08', 'NCGC00015256-09', 'NCGC00015256-10', 'NCGC00015256-13', 'NCGC00015256-17', 'NCGC00015256-28', 'NCGC00162120-01', 'NCI60_000894', 'SY086904', 'WLN: T66 BNJ EMY1&3N2&2 IG', 'SBI-0050284.P004', 'AB00053436', 'C3730', 'CS-0021871', 'FT-0623612', 'NS00001540', 'C07625', 'D02366', 'EN300-120683', 'MLS-0466768.0001', 'AB00053436-05', 'AB00053436_06', 'AB00053436_07', '1, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-', 'Q422438', 'BRD-A91699651-065-01-1', 'BRD-A91699651-316-06-7', '(7-Chloro-4-(4-diethylamino-1-methylbutylamino)-quinoline', 'n(sup4)-(7-chloro-4-quinolinyl)-n(sup1),4-pentanediamine', ""N'-(7-chloroquinolin-4-yl)-N,N-diethylpentane-1,4-diamine"", 'Quinoline, 7-chloro-4-(4-diethylamino-1-methyl-butylamino)-', '7-CHLORO-N-[5-(DIETHYLAMINO)PENTAN-2-YL]QUINOLIN-4-AMINE', 'N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine', 'N(sup4)-(7-chloro-4-quinolinyl)-N(sup1),N(sup1)-diethyl-1,4-pentanediamine', '117399-83-4', 'Avloclor', 'Tanakan', 'Chloroquine-[d4]', '4,7-Dichloroquine', 'Chloroquine; Chloroquine Sulphate; 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine', '50-63-5', 'Chloroquine (phosphate)', 'Chloroquine diphosphate', 'Chloroquine phosphate', 'Resochin', 'Arechin', 'Aralen phosphate', 'Chingamin phosphate', 'Chloroquine diphosphate salt', 'Chloroquine bis(phosphate)', 'Aralen diphosphate', 'N4-(7-chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine bis(phosphate)', 'Chloroquin diphosphate', 'NSC 14050', 'Chloroquinediphosphate', 'MFCD00069852', 'DTXSID7044681', '50-63-5 (DIPHOSPHATE)', 'SN 7,618', 'N4-(7-Chloro-4-quinolinyl)-N1,N1-dimethyl-1,4-pentanediamine diphosphate salt', 'NSC-14050', '6E17K3343P', 'SN-7618', 'WR-1522', 'Chingaminum', 'Alermine', 'H-Stadur', '1,4-Pentanediamine, N(sup 4)-(7-chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-, phosphate (1:2)', 'Chlorochin diphosphate', 'DTXCID5024681', 'Tanakan (antimalarial)', '4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid', 'dl-Chloroquine diphosphate', 'CCRIS 1554', 'SR-01000075548', 'EINECS 200-055-2', 'WR 1522', 'Chloroquine dihydrogen phosphate (1:2)', 'Unikinon', 'AI3-14952', 'UNII-6E17K3343P', 'Chloroquine phosphate [USP:BAN]', 'Chloroquindiphosphat', 'Chloroquini phosphas', 'Prestwick_867', 'Aralen (TN)', 'CAS-50-63-5', 'NCGC00015256-01', '7-Chlor-4-(4-(diaethylamino)-1-methylbutylamino)-chinolindiphosphat [German]', '7-Chloro-4-((4-(diethylamino)-1-methylbutyl)amino)quinoline phosphate (1:2)', 'Chloroquine diphosphate,(S)', '1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-, phosphate (1:2)', 'N(4)-(7-Chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine, phosphate (1:2)', '1,4-diamine bis(phosphate)', 'Chloroquine phosphate (USP)', 'SCHEMBL40827', 'CHEMBL58510', 'SPECTRUM1500179', 'Chloroquine Diphosphate, Sulfate', 'C18H26ClN3?2H3PO4', 'HMS501E06', 'HMS1569N17', 'HMS1920O05', 'HMS2091C16', 'HMS2096N17', 'HMS3260L14', 'HMS3713N17', 'ALBB-025694', 'BCP31956', 'CHLOROQUINE DIPHOSPHATE [MI]', 'Tox21_110115', 'Tox21_202838', 'Tox21_500296', '7-Chlor-4-(4-(diaethylamino)-1-methylbutylamino)-chinolindiphosphat', 'CCG-39643', 'CHLOROQUINE PHOSPHATE [VANDF]', 'HB5073', 's4157', 'CHLOROQUINE PHOSPHATE [MART.]', 'AKOS004910410', 'CHLOROQUINE PHOSPHATE [USP-RS]', 'CHLOROQUINE PHOSPHATE [WHO-DD]', 'CHLOROQUINE PHOSPHATE [WHO-IP]', 'N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine; phosphoric acid', 'Quinoline, 7-chloro-4-(4-diethylamino-1-methyl-butylamino)-, diphosphate', 'Tox21_110115_1', 'CS-3811', 'DT-0015', 'LP00296', ""1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N',N'-diethyl-, (+-)-, phosphate (1:2)"", 'Quinoline, 7-chloro-4-((4-(diethylamino)-1-methylbutyl)amino)-, phosphate (1:2)', 'NCGC00015256-12', 'NCGC00093746-01', 'NCGC00093746-02', 'NCGC00093746-03', 'NCGC00260384-01', 'NCGC00260981-01', 'AC-12463', 'CHLOROQUINE PHOSPHATE [GREEN BOOK]', 'HY-17589', 'SY021941', 'CHLOROQUINE PHOSPHATE [ORANGE BOOK]', 'CHLOROQUINE PHOSPHATE [EP MONOGRAPH]', 'CHLOROQUINI PHOSPHAS [WHO-IP LATIN]', 'DB-051808', 'C2301', 'Chloroquine diphosphate salt, solid, >=98%', 'CHLOROQUINE PHOSPHATE [USP MONOGRAPH]', 'EU-0100296', 'FT-0602804', 'C 6628', 'D02125', 'D70732', 'EN300-100253', 'A828213', 'N4-(7-chloroquinolin-4-yl)-N1,N1-diethylpentane-', 'SR-01000075548-1', 'SR-01000075548-3', 'SR-01000075548-5', 'Q27264629', 'F2173-1139', 'Z1541662176', '7-Chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]quinoline phosphate', '7-Chloro-4-[4-(diethylamino)-1-methylbutylamino]quinoline Bis(phosphate)', '7-Chloro-4-[4-(diethylamino)-1-methylbutylamino]quinoline Diphosphate', 'Chloroquine phosphate, United States Pharmacopeia (USP) Reference Standard', 'N4-(7-Chloro-4-quinolyl)-N1,N1-diethyl-1,4-pentanediamine Diphosphate', '1,4-pentanediamine, N~4~-(7-chloro-4-quinolinyl)-N~1~,N~1~-diethyl-, phosphate (1:2)', '7-CHLORO-4-((4-(DIETHYLAMINO)-1-METHYLBUTYL)AMINO)QUINOLINE PHOSPHATE (1:2).', '7-CHLORO-N-[5-(DIETHYLAMINO)PENTAN-2-YL]QUINOLIN-4-AMINE; BIS(PHOSPHORIC ACID)', 'Chloroquine phosphate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Chloroquine phosphate;Aralen phosphate;7-chloro-4-((4 inverted exclamation mark -diethylamino-1-methylbutyl)amino)quinolinediphosphate', 'chloroquine', 'Chloroquine (phosphate)', '50-63-5']"	319.181526	4.001570000000003	positive	mcebio	pluskal_mce_1D3_J20_id
HXXFSFRBOHSIMQ-VFUOTHLCSA-N	HXXFSFRBOHSIMQ	O=P(O)(O)OC1OC(CO)C(O)C(O)C1O	O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Glucose-1-phosphate	['Glucose-1-phosphate', 'alpha-D-glucose-1-phosphate', '59-56-3', 'cori ester', 'alpha-D-Glucose 1-phosphate', 'Glucose 1-(dihydrogen phosphate)', 'D-glucose 1-phosphate', 'alpha-D-Glucopyranosyl phosphate', 'alpha-glucose-1-phosphate', 'Glucose monophosphate', 'glucose-1P', '1-O-phosphono-alpha-D-glucopyranose', 'D-Glucose alpha-1-phosphate', 'CIX3U01VAU', 'alpha-D-Glucopyranose, 1-(dihydrogen phosphate)', 'D-glucose-1-phosphate', 'CHEBI:29042', '.alpha.-D-Glucopyranose, 1-(dihydrogen phosphate)', '[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate', 'alpha-D-glucose-1-P', 'G1P', '56401-20-8', 'UNII-CIX3U01VAU', 'Glucos P', 'delta-glucose-1-P', 'EINECS 200-435-8', 'D-glucose-1-P', 'D-Glucose, 1-(dihydrogen phosphate)', 'a-D-Glucose 1-phosphate', 'alpha-glucose 1-phosphate', 'delta-glucose 1-phosphate', 'delta-Glucose-1-phosphate', 'bmse000086', 'Epitope ID:145002', 'alpha-D-glucopyranose 1-(dihydrogen phosphate)', 'a-D-Glucopyranosyl phosphate', 'SCHEMBL184242', 'delta-Glucopyranose 1-phosphate', '.alpha.-D-Glucose 1-phosphate', 'alpha-delta-Glucose 1-phosphate', 'alpha-delta-glucose-1-phosphate', 'BDBM23188', 'DTXSID90889321', 'ALFA- GLUCOSE-1-PHOSPHATE', '(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen phosphate', 'alpha-delta-Glucopyranosyl phosphate', '.ALPHA.-GLUCOSE-1-PHOSPHATE', 'DB02843', '.ALPHA.-GLUCOSE-1-PHOSPHATE [MI]', '.ALPHA.-D-GLUCOPYRANOSE-1-PHOSPHATE', 'ALPHA-D-GLUCOSE-1-PHOSPHATENA2-SALT', 'ALFA- GLUCOSE-1-PHOSPHATE [WHO-DD]', 'NS00069756', 'C00103', 'Q418865', '.alpha.-D-Glucose 1-phosphate disodium salt hydrate', 'alpha-D-Glucopyranose, 1-(dihydrogen phosphate) (9CI)', 'Glucopyranose, 1-(dihydrogen phosphate), alpha-D- (8CI)', '[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] dihydrogen phosphate', '[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] dihydrogen phosphate', '{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid', '(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yldihydrogenphosphate', 'WURCS=2.0/1,1,0/[a2122h-1a_1-5_1*OPO/3O/3=O]/1/', '230954-92-4', 'α-D-Glucose-1-phosphate (disodium hydrate)', 'alpha-D-Glucose-1-phosphate (disodium hydrate)', 'HY-128747A', 'PD157269', 'alpha-D-Glucose-1-phosphate disodium hydrate', 'CS-0129798', 'a-D-Glucose-1-phosphate disodium salt hydrate', 'W-203128', 'Glucose-1-phosphate', 'α-D-Glucose-1-phosphate (disodium hydrate)', '230954-92-4']	260.029719	-3.1044000000000005	negative	mcebio	pluskal_mce_1D3_J20_id
DKXNBNKWCZZMJT-UHFFFAOYSA-N	DKXNBNKWCZZMJT	O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO	O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO	2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal	['2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal', 'Epilactose', '4-O-alpha-D-galactopyranosyl-D-galactose', '13117-26-5', '50468-56-9', '4-O-(b-D-Mannopyranosyl)-D-mannose', 'D-Glucose, 4-O-.alpha.-D-glucopyranosyl-', 'DTXSID50866153', '4-O-beta-Glucopyranosyl-D-glucose', '(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-{[(2S,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXANAL', '(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal', 'BCP32019', 'AKOS024418731', 'SB49005', 'PD065588', 'NS00043426', '7F0DBBB6-11C9-457A-BAA9-5A6A12C85749', '4-Glucopyranosylmannose;Beta-D-glucosyl-(1->4)-aldehydo-D-mannose', '2,3,5,6aTetrahydroxya4a{[3,4,5atrihydroxya6a (hydroxymethyl)oxana2ayl]oxy}hexanal', 'FT-0668932', 'FT-0670945', 'FT-0670946', '2,3,5,6-Tetrahydroxy-4-{[3,4,5-trihydroxy-6- (hydroxymethyl)oxan-2-yl]oxy}hexanal', '(2R,3R,4S,5R)-2,3,5,6-Tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal', '6363-53-7', 'Maltose monohydrate', 'd-(+)-lactose monohydrate', 'lactose-monohydrat', 'AKOS026749918', 'SB48268', 'PD055407', '2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal', 'Maltose monohydrate', '6363-53-7']	342.116212	-5.554599999999993	negative	mcebio	pluskal_mce_1D3_J20_id
QYPPJABKJHAVHS-UHFFFAOYSA-N	QYPPJABKJHAVHS	NCCCCN=C(N)N	NCCCCN=C(N)N	agmatine	['agmatine', '1-(4-Aminobutyl)guanidine', '306-60-5', '(4-Aminobutyl)guanidine', 'Argmatine', '1-Amino-4-guanidobutane', 'N-(4-aminobutyl)guanidine', 'N-4-Aminobutylguanidine', 'guanidine, (4-aminobutyl)-', '2-(4-aminobutyl)guanidine', '(4-Aminobutyl) guanidine', '1,4-Butanediamine, N-(aminoiminomethyl)-', 'AGMATINE SULFATE ENDOGENOUS AGONIST AT', '4-Guanidino-1-butanamine', 'CHEMBL58343', 'CHEBI:17431', '70J407ZL5Q', 'agmatinium', 'NSC-56332', 'AG2', 'Guanidine, (4-aminobutyl)- (8CI)(9CI)', 'EINECS 206-187-7', 'NSC 56332', '1-Amino-4-guanidinobutane', 'UNII-70J407ZL5Q', '.Agmatin', 'Spectrum_001656', 'Tocris-0842', 'SpecPlus_000500', 'AGMATINE [MI]', 'Spectrum2_001608', 'Spectrum4_001905', 'Spectrum5_000590', 'Lopac-A-7127', '(4-aminobutyl)-Guanidine', 'AGMATINE [WHO-DD]', 'bmse000063', 'bmse000812', 'bmse000936', '1, N-(aminoiminomethyl)-', 'Lopac0_000060', 'SCHEMBL19647', 'US8633208, Agmatine', 'KBioGR_002496', 'KBioGR_002550', 'KBioSS_002136', 'KBioSS_002559', 'Agmatine sulfate, 90.0%+', 'DivK1c_006596', 'SPBio_001615', 'CS-WAA0304', 'GTPL4127', 'DTXSID0040961', 'BDBM85213', 'KBio1_001540', 'KBio2_002136', 'KBio2_002550', 'KBio2_004704', 'KBio2_005118', 'KBio2_007272', 'KBio2_007686', 'KBio3_003028', 'NSC_199', 'cMAP_000079', 'NSC56332', 'AKOS006230062', 'AKOS015894488', 'CCG-204155', 'DB08838', 'SDCCGMLS-0066765.P001', 'SDCCGSBI-0050048.P003', 'N-(aminoiminomethyl)-1,4-Butanediamine', 'NCGC00015083-01', 'NCGC00015083-02', 'NCGC00015083-03', 'NCGC00015083-04', 'NCGC00015083-05', 'NCGC00015083-06', 'NCGC00015083-10', 'NCGC00024820-01', 'NCGC00024820-02', 'NCGC00024820-03', 'NCGC00024820-04', 'CAS_306-60-5', 'DB-068320', 'NS00000073', 'A-4000', 'A-4001', 'C00179', 'EN300-150993', 'Q394317', 'C4D19DE1-F243-434B-9E72-720B42C5AD40', 'FT-0693017', '2482-00-0', 'Agmatine (sulfate)', 'Agmatine sulfate', '1-(4-Aminobutyl)guanidine sulfate', '1-Amino-4-guanidinobutane sulfate salt', 'Agmatine sulfate salt', '(4-Aminobutyl)guanidinium sulphate', 'Agmatine  sulfate', 'Guanidine, (4-aminobutyl)-, sulfate (1:1)', 'N-(4-Aminobutyl)guanidine sulfate salt', '4-Guanidinobutylamine sulfate salt', 'N-(4-aMinobutyl)guanidine sulfate', 'MFCD00013109', '1-(4-aminobutyl)guanidine; sulfuric acid', 'RU0176QL8I', 'See A426902', '(4-Aminobutyl)guanidine sulfate', '2-(4-Aminobutyl)guanidine sufate', '4-Aminobutyl-d8 Guanidine Sulfate', '909556-32-7', 'Guanidine, N-(4-aminobutyl)-, sulfate (1:1)', 'Argamine . sulfate;4-Guanidino-butylamine . sulfate', '2-(4-Amino-1,1,2,2,3,3,4,4-octadeuteriobutyl)guanidine;sulfuric acid', 'SR-01000075244', 'UNII-RU0176QL8I', 'C5H16N4O4S', 'Agmatine sulphate', '1-Amino-4-guanidobutane Sulfate', 'Prestwick_710', 'EINECS 219-617-3', '2-(4-aminobutyl)guanidine,sulfuric acid', 'Agmatine Sulfate-[d8]', 'AI3-51851', 'AGMATINE SULFATE [MI]', 'SCHEMBL196302', 'SPECTRUM1503982', '(4-Aminobutyl)guanadine sulfate', 'CHEMBL1256618', '1-(4-Aminobutyl)guanidinesulfate', 'AMY8986', 'DTXSID90179517', 'AGMATINE SULFATE [WHO-DD]', 'HMS1922O14', 'HMS3260K21', '4-Guanidinobutylamine sulphate salt', 'ACT04795', 'BCP06575', 'Tox21_500060', 'CCG-38892', 'NIH-11035', 's4962', 'AKOS015856640', 'CS-7509', 'LP00060', 'Agmatine sulfate salt, >=97%, powder', '2-(4-aminobutyl)guanidine;sulfuric acid', 'NCGC00093574-01', 'NCGC00093574-02', 'NCGC00093574-03', 'NCGC00260745-01', 'AS-15375', 'N-(4-aminobutyl)guanidine; sulfuric acid', 'SY033517', 'HY-101238', 'A0310', 'EU-0100060', 'FT-0600398', 'A 7127', 'EN300-131695', 'A817507', 'Argamine  sulfate;4-Guanidino-butylamine  sulfate', 'SR-01000075244-1', 'SR-01000075244-5', '1-(4-Aminobutyl)guanidine sulfate(Chunks or pellets)', 'Q21546999', 'Z2472857139', 'agmatine', 'Agmatine (sulfate)', '2482-00-0']	130.121846	-1.0012999999999983	missing	mcebio	pluskal_mce_1D3_J20_id
NIJJYAXOARWZEE-UHFFFAOYSA-N	NIJJYAXOARWZEE	CCCC(CCC)C(=O)O	CCCC(CCC)C(=O)O	VALPROIC ACID	['VALPROIC ACID', '2-Propylpentanoic acid', '99-66-1', '2-Propylvaleric acid', 'Dipropylacetic acid', 'Depakene', 'Depakine', 'Valproate', 'Mylproin', 'Ergenyl', 'Di-n-propylacetic acid', 'Propylvaleric acid', 'Pentanoic acid, 2-propyl-', 'n-Dipropylacetic acid', '4-Heptanecarboxylic acid', 'Myproic Acid', 'Depakin', 'n-DPA', 'Di-n-propylessigsaure', 'Dipropylacetate', 'Convulex', 'Stavzor', 'Acido valproico', 'Acide valproique', 'Kyselina 2-propylvalerova', 'Acidum valproicum', '2-n-Propyl-n-valeric acid', 'Acetic acid, dipropyl-', 'Valproinsaeure', 'Avugane', 'Baceca', '2,2-di-n-propylacetic acid', 'Abbott 44090', '2-PROPYL-PENTANOIC ACID', 'Valeric acid, 2-propyl-', 'Savicol', 'Depakine chrono', 'Depakin chrono', 'Di-n-propylessigsaeure', 'Acide valproique [INN-French]', 'Acido valproico [INN-Spanish]', 'Acidum valproicum [INN-Latin]', 'Di-n-propylessigsaure [German]', 'Epilim', 'Kyselina 2-propylvalerova [Czech]', 'NSC 93819', 'VPA', 'HSDB 3582', 'pentanoic acid, 2-propyl', 'EINECS 202-777-3', 'VPA;2-Propylpentanoic Acid', 'UNII-614OI1Z5WI', 'Valproic acid extended release', 'BRN 1750447', 'PEAC', '614OI1Z5WI', 'DTXSID6023733', 'CHEBI:39867', 'AI3-10500', '2 Propylpentanoic Acid', 'Depakene (TN)', 'MFCD00002672', 'Vupral', 'CHEMBL109', '(n-C3H7)2CHCOOH', 'DTXCID803733', 'EC 202-777-3', 'NSC93819', 'Valerin', 'NSC-93819', 'Valproic acid [USAN:USP:INN:BAN]', 'NCGC00091149-01', 'Deproic', 'Alti-Valproic', 'Novo-Valproic', 'Penta-Valproic', 'Dom-Valproic', 'Med Valproic', 'Nu-Valproic', 'Valproic acid USP', 'PMS-Valproic Acid', 'VALPROIC ACID (MART.)', 'VALPROIC ACID [MART.]', 'Acide valproique (INN-French)', 'Acido valproico (INN-Spanish)', 'Acidum valproicum (INN-Latin)', 'VALPROIC ACID (USP-RS)', 'VALPROIC ACID [USP-RS]', 'Valproic acid (USP)', 'VALPROIC ACID (EP IMPURITY)', 'VALPROIC ACID [EP IMPURITY]', 'VALPROIC ACID (EP MONOGRAPH)', 'VALPROIC ACID (USP IMPURITY)', 'VALPROIC ACID [EP MONOGRAPH]', 'VALPROIC ACID [USP IMPURITY]', 'Valproic acid (USAN:USP:INN:BAN)', 'VALPROIC ACID (USP MONOGRAPH)', 'VALPROIC ACID [USP MONOGRAPH]', 'CAS-99-66-1', 'Depakote (TM)', 'SMR000499581', '2 PP (base)', 'Valproinsaure', 'Valproic', 'valproic-acid', 'Novo-divalproex', 'Sandoz valproic', 'Dom-valproate', 'Gen-divalproex', 'Apo-valproic', 'APO-divalproex', 'DOM-divalproex', 'Epival er', 'PHL-valproate', 'PMS-valproate', 'PMS-Divalproex', 'Erganyl; Stavzor', 'Dom-valproic acid', 'PHL-valproic acid', 'Epiject I.V.', '2-propyl-Pentanoate', 'Epical (TM)', 'Epilim (Salt/Mix)', 'VALPROICACID', 'Depacon (Salt/Mix)', 'Convulex (Salt/Mix)', 'Eurekene (Salt/Mix)', 'G2M-777', 'Valparin (Salt/Mix)', 'Novo-Valproic - ECC', 'Spectrum_000521', 'Divalproex (Salt/Mix)', 'Ratio-Valproic - ECC', 'Valdisoval (Salt/Mix)', '2 -propylpentanoic acid', 'di-n-propyl acetic acid', 'S(-)-4-En-valproate', 'Spectrum2_000946', 'Spectrum3_001733', 'Spectrum4_000376', 'DOM-valproic acid E.C.', 'PHL-valproic acid E.C.', 'PMS-valproic acid E.C.', 'Acidum valproicum (Latin)', 'Novo-valproic soft gel cap', 'SCHEMBL2275', 'VALPROIC ACID [MI]', 'VALPROIC ACID [INN]', 'S-2-n-Propyl-4-pentenoate', '(S)-2-propyl-4-pentanoate', 'KBioGR_000871', 'KBioGR_002277', 'KBioSS_001001', 'KBioSS_002278', 'VALPROIC ACID [HSDB]', 'VALPROIC ACID [INCI]', 'VALPROIC ACID [USAN]', 'MLS001076682', 'MLS001335927', 'MLS001335928', 'MLS002415770', 'BIDD:GT0858', 'DivK1c_000273', 'VALPROIC ACID [VANDF]', 'SPBio_000912', 'GTPL7009', 'VALPROIC ACID [WHO-DD]', 'WLN: QVY3 & 3', 'KBio1_000273', 'KBio2_001001', 'KBio2_002277', 'KBio2_003569', 'KBio2_004845', 'KBio2_006137', 'KBio2_007413', 'KBio3_002626', 'KBio3_002757', 'NIJJYAXOARWZEE-UHFFFAOYSA-', 'Valproic acid [USAN:BAN:INN]', 'NINDS_000273', 'HMS2089J06', 'HMS2231E06', 'HMS3259C18', 'HMS3370C21', 'HMS3715B15', 'HMS3885G14', 'Valproic acid, 1mg/ml in Methanol', 'BCP33204', 'VALPROIC ACID [ORANGE BOOK]', 'Tox21_111091', 'Tox21_201963', 'Tox21_300603', 'BDBM50003616', 'LMFA01020291', 's3944', 'AKOS009156895', 'Tox21_111091_1', 'Valproic Acid 1.0 mg/ml in Methanol', 'CCG-221127', 'CS-1765', 'DB00313', 'NC00584', 'SDCCGSBI-0050864.P004', 'NCGC00091149-02', 'NCGC00091149-03', 'NCGC00091149-04', 'NCGC00091149-05', 'NCGC00091149-06', 'NCGC00091149-08', 'NCGC00091149-09', 'NCGC00091149-26', 'NCGC00162288-07', 'NCGC00254365-01', 'NCGC00259512-01', 'AS-11354', 'HY-10585', 'SBI-0050864.P003', 'FT-0609289', 'FT-0675769', 'NS00010277', 'P0823', 'EN300-64925', 'A19450', 'C07185', 'D00399', 'AB00698315-06', 'Q240642', 'Q-200321', 'Sodium valproate; 2-Propylpentanoic acid sodium salt', 'SR-01000075242-7', 'F2191-0115', 'Z756391526', 'Valproic acid, European Pharmacopoeia (EP) Reference Standard', 'Valproic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)', 'Valproic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Valproic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'divalproex', 'Delepsine', 'Sprinkle', 'Valcote', 'Valparin', 'Epilex', 'Valproic Acid Semisodium Salt', 'ACT05281', 'ALBB-032973', 'STL445581', '1069-66-5', 'Valproic acid (sodium salt)', 'Sodium valproate', 'Sodium 2-propylpentanoate', 'Valproate sodium', 'Valproic acid sodium salt', 'Valproic acid sodium', 'DEPACON', 'Sodium 2-propylvalerate', 'Valproic Acid, Sodium Salt', 'Pentanoic acid, 2-propyl-, sodium salt', '2-Propylvaleric acid sodium salt', '2-Propylpentanoic acid sodium salt', 'Valproic acid sodium salt (1:1)', 'Selenica', 'Valproate Sodium [USAN]', 'Valproic acid, sodium', 'Valproic acid sodium salt (Sodium valproate)', 'sodium;2-propylpentanoate', 'MFCD00078604', '5VOM6GYJ0D', 'ABBOTT-44090', 'CHEBI:9925', 'DTXSID5037072', 'Eurekene', 'Labazene', 'Orfiril', 'KW-6066N', 'NSC-732626', 'NSC-757376', 'Natrium valproat', 'Valproate sodium (USAN)', 'A-44090', 'Dipropylacetate sodium', 'Sodium dipropylacetate', 'Sodium bispropylacetate', 'CHEMBL433', 'Valproinsaeure, natrium', 'Sodium n-dipropylacetate', '2-propylpentanoic acid sodium', 'SMR000875243', 'Sodium 2-n-propyl-pentanoate', 'KW 6066N', 'EINECS 213-961-8', 'UNII-5VOM6GYJ0D', 'Valeric acid, 2-propyl-, sodium salt', 'Natrii valproas', 'Valproate sodium [USAN:USP]', 'Valproicacidsodium', 'Selenica (TN)', 'Valproic acid (sodium)', 'Lopac-P-4543', 'Sodium valproate (JP17)', 'SCHEMBL35027', 'MLS001332431', 'MLS001332432', 'MLS002153189', 'SPECTRUM1500606', 'SODIUM VALPROATE [JAN]', 'DTXCID3017072', 'VALPROATE SODIUM [VANDF]', 'HMS500N15', 'Valproic acid sodium salt, 98%', 'SODIUM VALPROATE [MART.]', 'SODIUM VALPROATE [WHO-IP]', 'VALPROATE SODIUM [WHO-DD]', 'HMS1921I21', 'HMS2092C12', 'HMS2230E16', 'HMS3262B20', 'HMS3369L11', 'HMS3648A12', 'HMS3654I14', 'HMS3872G13', 'HMS3884E05', 'BCP02888', 'Tox21_302623', 'Tox21_500889', 'CCG-40071', 'HB0867', 'HY-10585A', 's1168', '2-Propyl-Pentanoic Acid, Sodium salt', 'AKOS005066057', 'VALPROATE SODIUM [ORANGE BOOK]', 'AC-8391', 'CCG-208088', 'CCG-266330', 'CS-1764', 'LP00889', 'NATRII VALPROAS [WHO-IP LATIN]', 'NSC 732626', 'NSC 757376', 'SODIUM VALPROATE [EP MONOGRAPH]', 'VALPROATE SODIUM [USP IMPURITY]', 'NCGC00016192-01', 'NCGC00016192-02', 'NCGC00016192-03', 'NCGC00016192-04', 'NCGC00094208-01', 'NCGC00094208-02', 'NCGC00094208-03', 'NCGC00167849-01', 'NCGC00256651-01', 'NCGC00261574-01', 'AS-13150', 'SY058189', '2-Propylpentanoic acid sodium salt (1:1)', 'BCP0726000316', 'CAS-1069-66-5', 'DB-059527', 'SODIUM 2-PROPYLPENTANOATE [WHO-IP]', 'EU-0100889', 'FT-0633278', 'S0894', 'SW219169-2', 'D00710', 'H11308', 'P 4543', 'VALPROIC ACID SODIUM SALT (1:1) [MI]', 'EN300-7366609', 'Pentanoic acid, 2-propyl-, sodium salt (1:1)', 'Valproic Acid, Sodium Salt - CAS 1069-66-5', 'Q-201918', 'Q4347890', 'Sodium valproate, British Pharmacopoeia (BP) Reference Standard', 'Sodium valproate, European Pharmacopoeia (EP) Reference Standard', 'Sodium valproate, 2-Propylpentanoic acid . Na, Sodium 2-propylpentanoate', 'VALPROIC ACID', 'Valproic acid (sodium salt)', '1069-66-5']	144.11503	2.2874	missing	mcebio	pluskal_mce_1D3_J20_id
CZGUSIXMZVURDU-JZXHSEFVSA-N	CZGUSIXMZVURDU	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ANGIOTENSIN II	['ANGIOTENSIN II', '4474-91-3', 'Angiotensin II human', 'Hypertensin', 'Human angiotensin II', 'Ang II', 'Angiotensin II (human)', '5-L-Isoleucineangiotensin II', 'Angiotensin II, human', '5-Isoleucine-angiotensin II', 'Angiotensin II (mouse)', 'Giapreza', 'Asp-Arg-Val-Tyr-Ile-His-Pro-Phe', '1-8-Angiotensin I', 'Ile(5)-angiotensin II', 'Isoleucine5-angiotensin II', 'DRVYIHPF', 'CHEBI:2719', 'Delivert', 'ANG-(1-8)Octapeptide', 'isoleucine(5)-angiotensin II', 'UNII-M089EFU921', 'Ile5-angiotensin II', 'Angiotensin II, 5-L-isoleucine-', '1-L-Aspasaginyl-5-L-valyl angiotensin octapeptide', 'Angiotensin II (human type)', 'CHEMBL408403', 'LJPC-501', 'Angiotensinum II', 'L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine', 'L-Phenylalanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-', 'N-(1-(N-(N-(N-(N-(N(2)-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine', 'Hypertensin II', '(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-17-amino-5-((S)-sec-butyl)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-((diaminomethylene)amino)propyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid', 'Alanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-3-phenyl-, L-', 'Angiotensinum II (INN-Latin)', 'Angiotensina II (INN-Spanish)', 'Angiotensin II, ile(5)-', 'Angiotensin ii [INN:JAN]', 'angiotensine II', 'Angiotensin 2', 'Angiotensin-(1-8) Octapeptide', 'Delivert (TN)', 'C50H71N13O12', 'Angiotensin II heavy', 'Angiotensin II (9CI)', 'Angiotensin II (USAN)', 'ANGIOTENSINII,HUMAN', 'SCHEMBL1189', 'Angiotensin II (acetate);Ang II (acetate);DRVYIHPF (acetate)', 'GTPL2504', 'SCHEMBL9013957', 'DTXSID4036778', 'SCHEMBL20502357', 'CHEBI:48432', 'C01CX09', 'DTXSID30196288', 'CHEBI:131170', 'ty-10721', 'M089EFU921', 'Angiotensin II (human type) (JAN)', 'BDBM50228195', 'BDBM50236697', 'HB3488', 'AKOS016010178', 'DB11842', 'NCGC00167130-01', 'HY-13948', 'NS00074073', 'Asp1-Arg2-Val3-Tyr4-Ile5-His6-Pro7-Phe8', 'C02135', 'C75211', 'D02014', 'DRVY-I*-HPF [I*= I(13C6,15N)]', 'A872469', 'EN300-19742056', 'Q412999', '32044-01-2, 4474-91-3 (salt)', 'ANG-(1-8)Octapeptide, Hypertensin, 4474-91-3, Giapreza', 'Conalbumin (328-332), 1226776-54-0, RVPSL peptide', 'ProteoMass(TM) Angiotensin II MALDI-MS Standard, vial of 10 nmol', '(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-4-yl)methyl)-17-amino-5-((S)-sec-butyl)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid', '(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid', '(3S)-3-AMINO-3-{[(1S)-4-CARBAMIMIDAMIDO-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PYRROLIDIN-1-YL]-3-(1H-IMIDAZOL-4-YL)-1-OXOPROPAN-2-YL]CARBAMOYL}-2-METHYLBUTYL]CARBAMOYL}-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}-2-METHYLPROPYL]CARBAMOYL}BUTYL]CARBAMOYL}PROPANOIC ACID', 'L-phenylalanine, L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-', 'Angiotensin II (rat)', 'ANGIOTENSIN II-HUMAN', 'Angiotensin II acetate salt', 'H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-OH', '68521-88-0', 'Angiotensin II human (acetate)', 'Angiotensin II acetate', 'Human angiotensin II acetate salt', 'Angiotensin II human acetate', 'ASP-ARG-VAL-TYR-ILE-HIS-PRO-PHE ACETATE SALT', '32044-01-2', 'Angiotensin II acetate (USAN)', 'Angiotensin II acetate [USAN]', 'Angiotensin II acetate human', 'UNII-31L3HS630A', '(Ile5)-Angiotensin II acetate', 'Ang II acetate', 'DRVYIHPF acetate', 'Giapreza (TN)', 'Angiotensin ii triacetate', 'Angiotensin II monoacetate', 'Angiotensin II, 5-L-isoleucine-, acetate (salt)', 'Angiotensin II, 5-L-isoleucine-, monoacetate (salt)', 'SCHEMBL1585377', 'CHEMBL3989932', '31L3HS630A', 'Angiotensin II (human) (acetate)', 'DTXSID501027705', 'Angiotensin II, human acetate salt', 'HY-13948A', 'MFCD00133092', 'CCG-270639', 'MS-31969', 'CS-0102935', 'D11142', 'Q27256060', 'Angiotensin II (acetate); Ang II (acetate); DRVYIHPF (acetate)', 'ANGIOTENSIN II', 'Angiotensin II human (acetate)', '68521-88-0']	1045.534515	-1.9412400000000165	negative	mcebio	pluskal_mce_1D3_J20_id
PMMYEEVYMWASQN-QWWZWVQMSA-N	PMMYEEVYMWASQN	O=C(O)C1CC(O)CN1	O=C(O)[C@H]1C[C@@H](O)CN1	cis-4-Hydroxy-D-proline	['cis-4-Hydroxy-D-proline', '2584-71-6', 'h-d-cis-hyp-oh', '(2R,4R)-4-hydroxypyrrolidine-2-carboxylic acid', '(4R)-4-hydroxy-D-proline', 'D-allo-Hydroxyproline', 'CHEMBL1229563', 'CHEBI:16231', 'D-cis-Hydroxyproline', 'MFCD00005252', '(2R,4R)-4-hydroxypyrrolidinium-2-carboxylate', '4-hydroxyproline', 'D-PROLINE, 4-HYDROXY-, (4R)-', 'cis-4-hydroxy-d-prolin', '(R)-allo-Hydroxyproline', '4-Hydroxy-D-alloproline', 'EINECS 219-963-5', 'NSC 524341', 'cis4-hydroxy-D-proline', 'cis-4-hydroxy-(D)-proline', '(cis)-4-Hydroxy-D-proline', 'SCHEMBL85624', 'DTXSID20180494', 'BDBM50357230', 's3367', 'AKOS000279991', 'AKOS005258604', 'CS-W008129', 'HY-W008129', 'AS-12556', 'cis-4-hydroxy-pyrrolidine-2-carboxylic acid', 'AM20090318', 'H1358', 'NS00074090', 'EN300-82445', 'C03440', '4-(R)-hydroxypyrrolidine-2-(R)-carboxylic acid', '(2R,4R)-4-hydroxy pyrrolidine-2-carboxylic acid', '(2r,4r)-4-hydroxy-pyrrolidine-2-carboxylic acid', 'W-107214', 'Q27101809', 'cis-4-Hydroxy-D-proline, Vetec(TM) reagent grade, 98%', '(2R,4R)-(+)-4-HYDROXYPYRROLIDINE-2-CARBOXYLIC ACID', 'UYA', 'h-d-cishyp-oh', 'd-cis-4-hydroxyproline', '4beta-Hydroxy-D-proline', 'cis-4-Hydroxy-DL-proline', 'ACT02234', 'FT-0601717', 'cis-4-Hydroxy-D-proline', 'H-D-cis-Hyp-OH', '2584-71-6']	131.058243	-1.2062	negative	mcebio	pluskal_mce_1D3_J20_id
CIDUJQMULVCIBT-MQDUPKMGSA-N	CIDUJQMULVCIBT	CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O	CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O	netilmicin	['netilmicin', '1-N-Ethylsisomicin', '56391-56-1', 'Netira', 'NETILMICIN SULFATE', 'Nettacin', 'Netilmicin (INN)', '4O5J85GJJB', 'Netilmicina', 'Netilmicine', 'Netilmicinum', 'NSC-759586', 'NTL', '1-N-Aethylsisomicin', 'Netilyn', 'Vectacin', 'NETILMICIN [INN]', 'Netilmicin [INN:BAN]', '56391-57-2', 'Netilmicine [INN-French]', 'Netilmicinum [INN-Latin]', 'Netilmicina [INN-Spanish]', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol', 'Netira (TN)', 'UNII-4O5J85GJJB', 'HSDB 3584', 'Netilmicin,(S)', 'EINECS 260-146-8', 'BRN 5316582', 'NETILMICIN [MI]', 'Prestwick3_001101', 'NETILMICIN [HSDB]', 'NETILMICIN [VANDF]', 'CHEMBL1572', 'NETILMICIN [WHO-DD]', 'BSPBio_001202', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol', 'O-(2,6-Diamino-2,3,4,6-tetradesoxy-alpha-glycero-4-hexenopyranosyl-(1-4)-O-(3-desoxy-4-C-methyl-3-methylamino-beta-L-arabinopyranosyl-(1-6)-2-desoxy-N1-ethyl-D-streptamin', 'BPBio1_001324', 'DTXSID1048542', 'SCHEMBL18763322', 'GTPL12159', 'CIDUJQMULVCIBT-MQDUPKMGSA-N', 'BDBM50470664', '2-hydroxycyclohexyloxy)-5-methyl-4-', 'DB00955', 'NSC 759586', 'NCGC00179265-01', 'NCGC00179265-05', 'NCGC00179265-08', '(methylamino)tetrahydro-2H-pyran-3,5-diol', 'AB00514048', 'NS00004708', 'C07657', 'D08268', 'amino-3-((2S,3R)-3-amino-6-(aminomethyl)-', 'EN300-7481433', '3,4-dihydro-2H-pyran-2-yloxy)-6-(ethylamino)-', 'Q2553496', '(2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4-', '(2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol', 'D-STREPTAMINE, O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)- .BETA.-L-ARABINOPYRANOSYL-(1->6)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->4))-2-DEOXY-N(SUP 1)-ETHYL-', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-.beta.-L-arabinopyranosyl-(1->6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-.alpha.-D-glycero-hex-4-enopyranosyl-(1->4)]-2-deoxy-N1-ethyl-', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl(1-4))-2-deoxy-N(sup 1)-ethyl-', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N1-ethyl-', 'O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL-(1->4)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->6))-2-DEOXY-N(SUP 3)-ETHYL-L-STREPTAMINE', 'Netilmicin (sulfate)', 'Netromycin', 'Netillin', 'Certomycin', 'Zetamicin', 'Netilmicin Sulphate', 'Sch 20569', 'Sch-20569', 'SCH-20569 (sulfate)', 'S741ZJS97U', 'NTL sulfate', 'Netromicine', 'EINECS 260-147-3', 'MFCD01311715', 'UNII-S741ZJS97U', 'Netromycin (TN)', 'Netilmycin Sulphate', 'Netilmicin sulfate [USAN:USP:JAN]', 'O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1->4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1->6))-2-deoxy-N(sup 3)-ethyl-L-streptamine sulfate (2:5) (salt)', 'Netilmicin sulfate (JAN/USP)', 'CHEBI:7529', 'NETILMICIN SULFATE [MI]', 'Netilmicin sulfate for LC assay', 'CHEMBL3989829', 'NETILMICIN SULFATE [JAN]', 'NETILMICIN SULFATE [USAN]', 'Netilmicin for peak identification', '1-N-ETHYLSISOMICIN SULFATE', 'NETILMICIN SULFATE [VANDF]', 'NETILMICIN SULFATE [MART.]', 'NETILMICIN SULFATE [USP-RS]', 'NETILMICIN SULFATE [WHO-DD]', 'AKOS026750009', 'NETILMICIN SULFATE [ORANGE BOOK]', 'NETILMICIN SULFATE [EP MONOGRAPH]', 'NETILMICIN SULFATE [USP IMPURITY]', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1->6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1->4))-2-deoxy-N(sup 1)-ethyl-, sulfate (2:5) (salt)', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N(sup 1)-ethyl-, sulfate (2:5) (salt)', 'd-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-l-arabinopyranosyl-(1.6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1.4))-2-deoxy-N1-ethyl-, sulfate (2:5) (salt)', 'O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-6))-2-deoxy-N(sup 3)-ethyl-L-streptamine sulfate (2:5) (salt)', 'N1108', 'D00867', 'W-105519', 'Q27288755', 'Netilmicin sulfate, Antibiotic for Culture Media Use Only', '(2R,3R,4R,5R)-2-(((1S,2S,3R,4S,6R)-4-Amino-3-(((2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-6-(ethylamino)-2-hydroxycyclohexyl)oxy)-5-methyl-4-(methylamino)tetrahydro-2H-pyran-3,5-diol sulfate(2:5)', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid', 'bis((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); pentakis(sulfuric acid)', 'D-STREPTAMINE, O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)- .BETA.-L-ARABINOPYRANOSYL-(1->6)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->4))-2-DEOXY-N(SUP 1)-ETHYL-, SULFATE (2:5) (SALT)', 'D-STREPTAMINE, O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)- .BETA.-L-ARABINOPYRANOSYL-(1->6)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->4))-2-DEOXY-N(SUP 1)-ETHYL-, SULPHATE (2:5) (SALT)', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1.fwdarw.6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1.fwdarw.4))-2-deoxy-N1-ethyl-, sulfate (2:5) (salt)', 'O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL-(1->4)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->6))-2-DEOXY-N(SUP 3)-ETHYL-L-STREPTAMINE SULFATE (2:5) (SALT)', 'O-3-Deoxy-4-C-methyl-3-(methylamino)-?-L-arabinopyranosyl-(1-6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-a-D-glycero-hex-4-enopyranosyl-(1-4)]-2-deoxy-N1-ethyl-D-streptamine sestersulfate', 'netilmicin', 'Netilmicin (sulfate)', '56391-57-2']	475.300599	-3.200699999999992	both	mcebio	pluskal_mce_1D3_J20_id
WNLRTRBMVRJNCN-UHFFFAOYSA-N	WNLRTRBMVRJNCN	O=C(O)CCCCC(=O)O	O=C(O)CCCCC(=O)O	adipic acid	"['adipic acid', 'hexanedioic acid', '124-04-9', 'Adipinic acid', '1,4-Butanedicarboxylic acid', 'Acifloctin', 'Acinetten', 'Adilactetten', '1,6-Hexanedioic acid', 'Molten adipic acid', 'Kyselina adipova', 'FEMA No. 2011', 'Adipinsaeure', 'Adipinsaure', 'adipic-acid', 'Adipinsaure [German]', 'Acide adipique', 'Adipidic acid', 'Acide adipique [French]', 'FEMA Number 2011', 'Kyselina adipova [Czech]', 'Hexanedioate', 'NSC 7622', 'CCRIS 812', 'ADIPIC-DB ACID', 'HSDB 188', 'Hexanedioc acid', 'Adi-pure', 'UNII-76A0JE0FKJ', 'NSC-7622', 'EINECS 204-673-3', '76A0JE0FKJ', 'Adipic acid [NF]', 'BRN 1209788', 'INS NO.355', 'CHEBI:30832', 'AI3-03700', 'INS-355', 'E-355', 'Hexan-1,6-dicarboxylate', 'MFCD00004420', 'E355', 'INS No. 355', '1,6-HEXANE-DIOIC ACID', 'DTXSID7021605', 'NSC7622', 'EC 204-673-3', 'ADIPIC-1,6-13C2 ACID', '4-02-00-01956 (Beilstein Handbook Reference)', 'Adipic acid (NF)', 'NCGC00091345-01', 'hexane-1,6-dioic acid', 'E 355', 'ADIPIC ACID (II)', 'ADIPIC ACID [II]', 'ADIPIC ACID (MART.)', 'ADIPIC ACID [MART.]', 'Adipic acid; Hexanedioic acid', 'DTXCID301605', 'ADIPIC ACID (EP MONOGRAPH)', 'ADIPIC ACID [EP MONOGRAPH]', 'CAS-124-04-9', 'Adipinate', 'Adilac-tetten', 'Molten adipate', 'hexane dioic acid', '1,6-Hexanedioate', '0L1', 'ASAPIC', 'Adipic acid, 99%', 'INIPOL DS', 'Adipic acid, >=99%', 'ADIPIC ACID [MI]', 'WLN: QV4VQ', 'ADIPIC ACID [FCC]', 'bmse000424', 'ADIPIC ACID [FHFI]', 'ADIPIC ACID [HSDB]', 'ADIPIC ACID [INCI]', 'SCHEMBL4930', 'CHEMBL1157', 'NCIOpen2_001004', 'NCIOpen2_001222', 'HOOC-(CH2)4-COOH', 'Adipic acid, >=99.5%', 'ADIPIC ACID [USP-RS]', 'ADIPIC ACID [WHO-DD]', 'BIDD:ER0342', 'Adipic acid, puriss., 99.8%', 'Pharmakon1600-01301012', 'Tox21_111118', 'Tox21_202161', 'Tox21_300344', 'BBL011615', 'LMFA01170048', 'NSC760121', 's3594', 'STL163338', 'AKOS000119031', 'Tox21_111118_1', 'CCG-230896', 'CS-W018238', 'HY-W017522', 'NSC-760121', 'NCGC00091345-02', 'NCGC00091345-03', 'NCGC00091345-04', 'NCGC00091345-05', 'NCGC00254389-01', 'NCGC00259710-01', 'AC-10343', 'BP-21150', 'BP-30248', 'A0161', 'Adipic acid, BioXtra, >=99.5% (HPLC)', 'Adipic acid, SAJ special grade, >=99.5%', 'NS00005309', 'EN300-18041', 'Adipic acid, Vetec(TM) reagent grade, >=99%', 'C06104', 'D08839', 'D70505', 'EC 432-790-1', 'AB00988898-01', 'AB00988898-03', 'Q357415', 'SR-01000944270', 'J-005034', 'J-519542', 'SR-01000944270-2', 'Z57127533', 'Adipic acid, certified reference material, TraceCERT(R)', 'F0001-0377', 'Adipic acid, European Pharmacopoeia (EP) Reference Standard', ""Flavor and Extract Manufacturers' Association Number 2011"", '1F1316F2-7A32-4339-8C2A-8CAA84696C95', 'Adipic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10', '847871-03-8', 'Hexanedioic-2,2,5,5-d4 acid', 'Neopentyl Glycol Flake', 'Adipic acid-[13C6]', '1, 6-Hexanedioic Acid', 'Hexanedioic Acid, Butanedicarboxylic Acid', 'FT-0606810', '142-88-1', 'Piperazine adipate', 'Adiprazina', 'Vermicompren', 'Adiprazine', 'Arduvermin', 'Dietelmin', 'Divermex', 'Helmirazin', 'Oxurasin', 'Piperascat', 'Piperaskat', 'Vermilass', 'Entacyl', 'Nometan', 'Oxypaat', 'Pipadox', 'Piperazine adipate (1:1)', 'hexanedioic acid;piperazine', '142-88-1 (adipate)', 'V7P5P122LB', 'NSC-74383', 'Piperazine adipate 100 microg/mL in Water', 'Oxyzin (tabl.)', 'Oxyzin (VAN)', 'Vermicompren (tabl.)', 'EINECS 205-569-0', 'NSC 74383', 'hexanedioic acid; piperazine', 'UNII-V7P5P122LB', 'AI3-20824', 'Piperazine adipate [USP:JAN]', 'piperazinium adipate', 'Hexanedioic acid, compound with piperazine (1:1)', 'Camin AP (TN)', 'Vermicompren;Adiprazine', 'Piperazine, monoadipate', 'adipic acid; piperazine', 'PiperazineHexanedioicacid', 'piperazinium hexanedioate', 'Piperazine Hexanedioic acid', 'EC 205-569-0', 'SCHEMBL1642955', 'PIPERAZINE ADIPATE [MI]', 'CHEMBL3276110', 'DTXSID2059724', 'PIPERAZINE ADIPATE [JAN]', 'Piperazine adipate (JP17/USP)', 'CHEBI:133924', 'piperazine-1,4-diium hexanedioate', 'WLN: T6N DNTJ & QV4VQ', 'PIPERAZINE ADIPATE [MART.]', 'BCP32242', 'HY-B2186', 'NSC74383', 'PIPERAZINE ADIPATE [USP-RS]', 'PIPERAZINE ADIPATE [WHO-DD]', 'PIPERAZINE ADIPATE [WHO-IP]', 'PIPERAZINE, ADIPATE (1:1)', 'hexanedioic acid--piperazine (1/1)', 'MFCD00050650', 's4443', 'AKOS015839637', 'hexanedioic acid - piperazine (1:1)', 'CS-7763', 'PIPERAZINE ADIPATE [GREEN BOOK]', 'PIPERAZINE ADIPATE [EP MONOGRAPH]', 'PIPERAZINE, HEXANEDIOATE (1:1)', 'PIPERAZINI ADIPAS [WHO-IP LATIN]', 'BS-42127', 'PIPERAZINE ADIPATE [USP MONOGRAPH]', 'FT-0751551', 'P0448', 'EN300-82962', 'D02145', 'E78817', 'W-109511', 'Q27291639', 'Piperazine adipate, European Pharmacopoeia (EP) Reference Standard', 'Piperazine adipate, United States Pharmacopeia (USP) Reference Standard', 'adipic acid', 'Piperazine adipate', '142-88-1']"	146.057909	0.716	negative	mcebio	pluskal_mce_1D3_J20_id
WDOGQTQEKVLZIJ-WAYWQWQTSA-N	WDOGQTQEKVLZIJ	COc1c(OP(=O)(O)O)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1	COc1c(OP(=O)(O)O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1	Fosbretabulin	['Fosbretabulin', '222030-63-9', 'Combretastatin A-4 phosphate', 'Phosbretabulin', 'combretastatin A4 phosphate', '(Z)-2-Methoxy-5-(3,4,5-trimethoxystyryl)phenyl dihydrogen phosphate', 'Fosbretabulin [INN]', 'Zybrestat', 'Fosbretabulin free acid', '[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate', 'I5590ES2QZ', 'CA 4DP', '222030-63-9 (free acid)', 'Phenol, 2-methoxy-5-((1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl)-, dihydrogen phosphate', 'Phenol, 2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-,dihydrogen phosphate', 'UNII-I5590ES2QZ', 'Fosbretabulin [free base]', 'SCHEMBL66079', 'FOSBRETABULIN [MART.]', 'FOSBRETABULIN [WHO-DD]', 'GTPL8857', 'CHEMBL1206232', 'DTXSID401028843', 'Zybrestat (fosbretabulin disodium)', '2-Methoxy-5-((1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl)phenyl phosphate', 'AKOS022175199', 'DB12577', 'COMBRETASTATIN A-4 PHOSPHATE [MI]', 'NS00068615', 'A851726', 'Q5150956', '(Z)-2-Methoxy-5-(3,4,5-trimethoxystyryl)phenyldihydrogenphosphate', '[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonic acid', '2-methoxy-5-((z)-2-(3,4,5-trimethoxyphenyl)vinyl)phenyl dihydrogen phosphate', 'phenol, 2-methoxy-5-((1z)-2-(3,4,5-trimethoxyphenyl)ethenyl)-,1-(dihydrogen phosphate)', 'phenol, 2-methoxy-5-((z)-2-(3,4,5-trimethoxyphenyl)ethenyl)-, dihydrogen phosphate', 'Fosbretabulin disodium', '168555-66-6', 'Fosbretabulin (disodium)', 'CA4DP', 'Combretastatin A4 disodium phosphate', 'CA 4P', 'Fosbretabulin disodium [USAN]', 'Combretastatin A4 Phosphate Disodium Salt', 'CA-4DP', 'Fosbretabulin Disodium Salt', 'Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium', '702RHR475O', 'disodium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate', 'Fosbretabulin disodium (USAN)', 'Sodium (Z)-2-methoxy-5-(3,4,5-trimethoxystyryl)phenyl phosphate', 'Disodium (Z)-2-methoxy-5-(3,4,5-trimethoxystyryl)phenyl phosphate', 'CHEMBL289351', '2-Methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl disodium phosphate', 'Phenol, 2-methoxy-5-((1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl)-, 1-(dihydrogen phosphate), sodium salt (1:2)', 'UNII-702RHR475O', 'CA-4P', 'SCHEMBL321426', 'ACT03122', 'MFCD00943911', 's7204', 'BCP9000542', 'CCG-269118', 'FD18018', 'NSC-752293', 'FOSBRETABULIN DISODIUM SALT [MI]', 'Fosbretabulin disodium, >=98% (HPLC)', 'AC-30267', 'AS-74880', 'Fosbretabulin (Combretastatin A4 Phosphate,', 'C3009', 'D09346', 'A907765', 'Q27265817', 'Disodium(Z)-2-methoxy-5-(3,4,5-trimethoxystyryl)phenylphosphate', 'disodium 2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl phosphate', '2-Methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol 1-(Dihydrogen phosphate) Sodium Salt CA 4P', 'PHENOL, 2-METHOXY-5-((1Z)-2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL)-, DIHYDROGEN PHOSPHATE, DISODIUM SALT', 'PHENOL, 2-METHOXY-5-(2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL)-, DIHYDROGEN PHOSPHATE, DISODIUM SALT, (Z)-', 'CA 4DP; CA 4P; Combretastatin A4 disodium phosphate', 'Fosbretabulin', 'Fosbretabulin (disodium)', '168555-66-6']	396.097404	0.9414299999999998	both	mcebio	pluskal_mce_1D3_J21_id
NHTGHBARYWONDQ-JTQLQIEISA-N	NHTGHBARYWONDQ	CC(N)(Cc1ccc(O)cc1)C(=O)O	C[C@](N)(Cc1ccc(O)cc1)C(=O)O	METYROSINE	['METYROSINE', '672-87-7', 'alpha-Methyl-L-tyrosine', 'Metirosine', 'Demser', 'Methyltyrosine', '(S)-alpha-Methyltyrosine', '(S)-2-Amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid', 'Metirosina', 'Metirosinum', 'L-alpha-Methyltyrosine', 'L-alpha-Methyl-p-tyrosine', 'alpha-Methyltyrosine', '(-)-alpha-Methyl-L-tyrosine', '(2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid', 'Alpha-Methyl-L-P-Tyrosine', 'MK-781', 'Racemetirosine, (s)-', 'DOQ0J0TPF7', 'Metirosine [INN]', 'CHEBI:6912', 'DTXSID6023315', 'alpha-Methyl-para-tyrosine', 'L-588357-0', 'DTXCID203315', 'L-Tyrosine, alpha-methyl-, (-)-', 'MFCD00064201', 'NCGC00094144-03', '|A-Methyl-L-tyrosine', 'L-2-METHYL-3-(4-HYDROXYPHENYL)ALANINE', 'METIROSINE (MART.)', 'METIROSINE [MART.]', 'METYROSINE (USP-RS)', 'METYROSINE [USP-RS]', 'METYROSINE (USP MONOGRAPH)', 'METYROSINE [USP MONOGRAPH]', 'alpha-MPT', 'L-AMPT', 'CAS-672-87-7', 'Metyrosine [USAN]', 'alpha-methyl-paratyrosine', 'Metyrosine [USAN:USP]', 'Metirosinum [INN-Latin]', 'UNII-DOQ0J0TPF7', 'MK 781', 'ALPHA-METHYL-L-TYR', 'Metirosina [INN-Spanish]', 'A-METHYL-L-TYROSINE', 'Metirosin', 'methyl-tyrosine', 'alpha-Me-Tyr-OH', 'L-2-Methyl-3-(4-hydroxy-phenyl)alanine', 'Metyrosine (USP)', 'EINECS 211-599-5', 'Demser (TN)', '?-Methyl-L-tyrosine', 'a-methyl-L-p-tyrosine', 'METYROSINE [MI]', 'Metirosine (JAN/INN)', 'METIROSINE [JAN]', 'Spectrum3_001846', 'METYROSINE [VANDF]', 'H-(ME)TYR-OH', '(S)-2-(4-Hydroxybenzyl)-2-aminopropanoic Acid', 'METIROSINE [WHO-DD]', 'Lopac0_000811', 'SCHEMBL50398', 'BSPBio_003232', 'SPECTRUM2300312', 'GTPL6956', 'L 588357-0', 'CHEMBL1200862', 'METYROSINE [ORANGE BOOK]', 'KBio3_002732', 'C02KB01', 'alpha-Methyltyrosine, (L)-Isomer', '(-)-(S)-2-Amino-3-(4-hydroxyphenyl)-2-methylpropionsaeure', '(2S)-2-amino-3-(4-hydroxyphenyl)-2-methyl-propanoic acid', 'HMS3262D03', 'Tox21_111253', 'Tox21_500811', 's5797', 'AKOS016844271', 'Tox21_111253_1', 'AB02561', 'AM83582', 'CCG-204895', 'CS-W015723', 'DB00765', 'HY-W015007', 'LP00811', 'SDCCGSBI-0050788.P002', '(-)-.ALPHA.-METHYL-L-TYROSINE', 'NCGC00015701-06', 'NCGC00094144-01', 'NCGC00094144-04', 'NCGC00094144-05', 'NCGC00094144-06', 'NCGC00094144-07', 'NCGC00094144-11', 'NCGC00261496-01', 'AC-32982', 'alpha-Methyl-L-tyrosine, >=98% (TLC)', 'AS-47139', '|A inverted exclamation mark-Methyl-L-Tyr', 'EU-0100811', 'NS00007101', 'L-TYROSINE, .ALPHA.-METHYL-, (-)-', 'C07921', 'D00762', 'EN300-127035', 'F12275', 'M 8131', 'A835693', 'Q6824116', '(S)-2-Amino-3-(4-hydroxyphenyl)-2-methylpropanoicacid', 'Z1255434943', '(2S)-2-Amino-2-methyl-3-(4-hydroxyphenyl)propanoic acid', '(S)-a-Methyl-4-hydroxy phenylalanine, (S)-a-Methyltyrosine', 'Metyrosine, United States Pharmacopeia (USP) Reference Standard', '(R)-alpha-Methyltyrosine', 'a-Methyltyrosinea-Methyltyrosine', 'METYROSINE', 'Metyrosine', '672-87-7']	195.089543	0.2195799999999999	both	mcebio	pluskal_mce_1D3_J21_id
CEIJFEGBUDEYSX-FZDBZEDMSA-N	CEIJFEGBUDEYSX	O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1	O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1	Tandospirone	['Tandospirone', '87760-53-0', 'CHEMBL274047', 'DTXSID6048836', 'Metanopirone', 'Tandospirone (INN)', '(3aR,4S,7R,7aS)-2-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'NCGC00182990-01', 'TANDOSPIRONE [INN]', '(1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aalpha,4beta,7beta,7aalpha)-', '190230I669', 'Tandospirone [INN:BAN]', 'tandospirona', 'tandospironum', '(3aR,4S,7R,7aS)-2-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'UNII-190230I669', 'TANDOSPIRONE [MI]', 'GTPL55', 'SCHEMBL49026', 'TANDOSPIRONE [WHO-DD]', 'DTXCID3028762', 'Tandospirone, >=98% (HPLC)', 'CEIJFEGBUDEYSX-FZDBZEDMSA-N', 'CHEBI:145673', 'Tox21_113318', 'AC-754', 'BDBM50099385', 'BDBM50368723', 'MFCD00904852', 'AKOS015966978', 'CS-1709', 'DB12833', 'AS-77283', 'HY-14558', 'CAS-87760-53-0', 'NS00068624', 'D08561', 'A897877', 'Q6151362', '(1R*,2S*,3R*,4S*)-N-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-2,3-NORBORNANEDICARBOXIMIDE', '(1R,2S,6R,7S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione', '(1S,2R,6S,7R)-4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4-aza-tricyclo[5.2.1.0*2,6*]decane-3,5-dione', '3a,4,7,7a-hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-4,7-methano-1H-isoindole-1,3(2H)-dione', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3A.ALPHA.,4.BETA.,7.BETA.,7A.ALPHA.)-', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3AR,4S,7R,7AS)-REL-', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aa,4ss,7ss,7aa)-', 'rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', '112457-95-1', 'Tandospirone (citrate)', 'tandospirone citrate', 'SM 3997', 'Sediel', 'Tandospirone citrate [USAN]', '0R8E9BWM4J', 'rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione 2-hydroxypropane-1,2,3-tricarboxylate', '(1R*,2S*,3R*,4S*)-N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-2,3-norbornanedicarboximide citrate (1:1)', 'SM-3997 citrate', '2-hydroxypropane-1,2,3-tricarboxylic acid;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', 'UNII-0R8E9BWM4J', 'MFCD01939743', 'metanopirone citrate', 'Tandopsirone citrate', 'Sediel (TN)', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aalpha,4beta,7beta,7aalpha)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'SCHEMBL121034', 'CHEMBL2103888', 'CHEBI:32182', 'TANDOSPIRONE CITRATE [MI]', 'Tandospirone citrate (JAN/USAN)', 'TANDOSPIRONE CITRATE [JAN]', 'HY-B0061', 'TANDOSPIRONE CITRATE [MART.]', 'TANDOSPIRONE CITRATE [WHO-DD]', 'CS-4598', 'AC-37193', 'BS-52068', 'D01992', 'D83650', 'A910374', 'Q23702074', '(3aR,4S,7R,7aS)-rel-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1H-isoindole-1,3(2H)-dione 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3A.ALPHA.,4.BETA.,7.BETA.,7A.ALPHA.)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3A.ALPHA.,4.BETA.,7.BETA.,7A.ALPHA.)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3AR,4S,7R,7AS)-REL-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', '99095-12-2', 'rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione2-hydroxypropane-1,2,3-tricarboxylate', 'Tandospirone', 'Tandospirone (citrate)', '112457-95-1']	383.232125	1.0292900000000005	positive	mcebio	pluskal_mce_1D3_J21_id
YRCWQPVGYLYSOX-UHFFFAOYSA-N	YRCWQPVGYLYSOX	CNCC(O)c1ccc(O)cc1	CNCC(O)c1ccc(O)cc1	Synephrine	['Synephrine', 'Oxedrine', '94-07-5', 'p-Synephrine', 'Parasympatol', 'Sympaethamine', 'Sympatol', 'Analeptin', 'Sympaethamin', 'Synephrin', 'Synthenate', 'Simpalon', '(+/-)-Synephrine', 'Simpatol', 'Ethaphene', 'Sympathol', '4-[1-Hydroxy-2-(methylamino)ethyl]phenol', 'DL-SYNEPHRINE', 'p-Oxedrine', '4-(1-Hydroxy-2-(methylamino)ethyl)phenol', 'Synefrin', 'rac-Synephrine', 'Advantra z', '1-(4-Hydroxyphenyl)-N-methylethanolamine', '(RS)-1-(4-Hydroxyphenyl)-2-(methylamino)ethanol', '1-(4-Hydroxyphenyl)-2-methylaminoethanol', 'NSC 166285', 'CHEBI:29081', 'S 38537-9', 'NSC-166285', 'NSC-170956', 'beta-Methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol', 'PEG5DP7434', 'DTXSID0030588', 'p-Hydroxy-alpha-((methylamino)methyl)benzyl alcohol', '4-Hydroxy-alpha-((methylamino)methyl)benzenemethanol', 'NSC166285', 'Benzenemethanol, 4-hydroxy-.alpha.-[(methylamino)methyl]-', 'Benzenemethanol, 4-hydroxy-a-[(methylamino)methyl]-, (aR)-', '1-(4-Hydroxyphenyl)-(2-methylamino)ethanol', 'WLN: QR DYQ1M1', 'Synefrin [Czech]', 'p-Hydroxy-alpha-[(methylamino)methyl]benzyl alcohol', 'Pentedrin [German]', '4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol', 'p-((Methylamino)ethanol)phenol', 'p-[(Methylamino)ethanol]phenol', 'p-Hydroxy-.alpha.-[(methylamino)methyl]benzyl alcohol', 'Parakorper [German]', 'S-38537-9', '1-(4-Hydroxyphenyl)-2-(methylamino)ethanol', 'DTXCID8010588', '.beta.-Methylamino-.alpha.-(4-hydroxyphenyl)ethyl alcohol', 'Benzyl alcohol, p-hydroxy-.alpha.-[(methylamino)methyl]-', 'Parakorper', 'p-Hydroxyphenyl(methylamino)ethanol', 'p-Methylaminoethanolphenol', 'SMR000059111', 'SYNEPHERINE', '1-(4-Hydroxyphenyl)-(N-methylethanol)amine', 'p-Hydroxyphenylmethylaminoethanol', 'Oxedrine [INN:BAN]', '4-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol', '((Methylamino)methyl)((4-hydroxyphenyl)carbinol)', '[(Methylamino)methyl][(4-hydroxyphenyl)carbinol]', 'SR-01000002983', 'p-Hydroxy-.alpha.-[(methylamino)methyl]benzylalcohol', 'EINECS 202-300-9', '(+-)-N-Methyloctopamine', 'UNII-PEG5DP7434', 'Methylaminomethyl(4-hydroxyphenyl)carbinol', 'Benzenemethanol, 4-hydroxy-alpha-((methylamino)methyl)-', 'BENZENEMETHANOL, 4-HYDROXY-.ALPHA.-((METHYLAMINO)METHYL)-', 'MFCD00002370', '(y)-Synephrine', 'Synephrine,(S)', 'CAS-94-07-5', 'NCGC00016351-01', 'Oxedrine, Sympatol', '(?)-Synephrine', 'Oxedrine (BAN)', '(+,-)-Synephrine', 'NSC 170956', 'Synephrine (Oxedrine)', 'alpha-(4-Oxyphenyl)alpha-oxy-beta-methylaminoaethan [German]', 'SYNEPHRINE [MI]', 'Prestwick0_001088', 'Prestwick1_001088', 'Prestwick2_001088', 'Prestwick3_001088', '(.+/-.)-Synephrine', 'SYNEPHRINE [INCI]', 'OXEDRINE [MART.]', 'OXEDRINE [WHO-DD]', 'SYNEPHRINE [USP-RS]', 'Lopac0_001085', '(+/-)-OXEDRINE', 'BSPBio_001136', 'alpha-(4-Oxyphenyl)alpha-oxy-beta-methylaminoaethan', 'MLS000069435', 'MLS001424216', 'CHEMBL33720', 'SCHEMBL146500', 'SPBio_003028', 'Synephrine, analytical standard', '(.+/-.)-N-Methyloctopamine', 'BPBio1_001250', 'OXEDRINE [USP IMPURITY]', '(+/-)-Synephrine, >=98%', 'BENZYL ALCOHOL, p-HYDROXY-alpha-((METHYLAMINO)METHYL)-', 'HMS1571I18', 'HMS2052G09', 'HMS2098I18', 'HMS2233F20', 'HMS3263I12', 'HMS3264E11', 'HMS3369C13', 'HMS3394G09', 'HMS3656O09', 'HMS3715I18', 'HMS3884D15', 'Pharmakon1600-01506085', 'HY-N0132', 'Tox21_110390', 'Tox21_200962', 'Tox21_501085', '( inverted question mark)-Synephrine', 'BDBM50102660', 'NSC170956', 'NSC759316', 'PDSP1_000167', 'PDSP2_000166', 's2362', 'AKOS004119915', 'AKOS016038542', 'Tox21_110390_1', 'CCG-101098', 'CCG-205162', 'DB09203', 'KS-5152', 'LP01085', 'NC00348', 'NSC-759316', 'SDCCGSBI-0051055.P003', 'NCGC00015924-03', 'NCGC00015924-04', 'NCGC00015924-05', 'NCGC00015924-06', 'NCGC00015924-08', 'NCGC00015924-09', 'NCGC00015924-12', 'NCGC00015924-13', 'NCGC00015924-25', 'NCGC00089788-02', 'NCGC00089788-03', 'NCGC00089788-04', 'NCGC00258515-01', 'NCGC00261770-01', '(+)-[(methylamino)methyl]-Benzenemethano', '1ST40086', '4-(1-Hydroxy-2-methylamino-ethyl)phenol', 'BP-12742', 'SBI-0051055.P002', 'AB00514040', 'CS-0007857', 'EU-0101085', 'FT-0618685', 'FT-0653012', 'NS00007649', 'S0232', 'SW197214-5', '4-[1-Hydroxy-2-(methylamino)ethyl]phenol #', '4-Hydroxy-a-(methylaminomethyl)benzyl alcohol', 'C04548', 'D07148', 'EN300-267997', 'S 0752', 'AB00384265_11', 'Q421351', 'Q-100668', 'SR-01000002983-3', 'SR-01000002983-7', 'SR-01000002983-8', 'W-100214', '4-Hydroxy-.alpha.-((methylamino)methyl)benzenemethanol', '7336264B-EDC9-42C5-939B-FF800AB5BB4A', '(+/-)synephrine', 'Synephrine - Oxedrine', 'BBL015111', 'STK803113', '614-35-7', 'Synephrine', 'p-Synephrine', '614-35-7']	167.094629	0.1278800000000001	positive	mcebio	pluskal_mce_1D3_J21_id
DUYJMQONPNNFPI-UHFFFAOYSA-N	DUYJMQONPNNFPI	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	osimertinib	['osimertinib', '1421373-65-0', 'AZD-9291', 'Mereletinib', 'AZD9291', 'AZD 9291', 'UNII-3C06JJ0Z2O', 'Osimertinib [USAN]', 'osimertinibum', '3C06JJ0Z2O', 'AZD-9291 FREE BASE', 'N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide', 'N-(2-{[2-(Dimethylamino)ethyl](Methyl)amino}-4-Methoxy-5-{[4-(1-Methyl-1h-Indol-3-Yl)pyrimidin-2-Yl]amino}phenyl)prop-2-Enamide', 'mereletinib (obsolete INN)', 'N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide', 'CHEBI:90943', 'MereletinibAZD-9291,Osimertinib', '2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-2-propenamide', 'N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide', 'Mereletinib [INN]', 'C28H33N7O2', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)prop-2-enamide', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)acrylamide', 'OSIMERTINIB [MI]', 'OSIMERTINIB [INN]', 'AZD 9291(Osimertinib)', 'Osimertinib (AZD9291)', 'Osimertinib; AZD 9291', 'Osimertinib; AZD-9291', 'OSIMERTINIB [WHO-DD]', 'GTPL7719', 'CHEMBL3353410', 'SCHEMBL14660911', 'AMY9161', 'EX-A314', 'L01XE35', 'DUYJMQONPNNFPI-UHFFFAOYSA-N', 'DTXSID501025961', 'HMS3653E10', 'HMS3672M05', 'BCP08626', 'BDBM50029668', 'MFCD27988062', 'NSC779217', 'NSC781254', 'NSC800812', 's7297', 'AKOS025290756', 'CCG-264683', 'CS-2018', 'DB09330', 'NSC-779217', 'NSC-781254', 'NSC-800812', 'SB22952', 'NCGC00378622-03', 'NCGC00378622-04', 'NCGC00378622-10', 'AC-29019', 'AS-16943', 'HY-15772', '4714B', 'NS00073136', 'SW219863-1', 'EN300-7382438', 'A854509', 'Q21506464', '2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-; N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide; AZD 9291; Osimertinib; Tagrisso', 'N(2{[2(diMethylaMino)ethyl](Methyl)aMino}4Methoxy5{[4(1Methyl1Hindol3yl)pyriMidin2yl]aMino}phenyl)prop2enaMide;Osimertinib', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)acrylamide', 'N-(2-{2-Dimethylaminoethyl-methylamino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', '2070014-82-1', 'Osimertinib (dimesylate)', 'Osimertinib dimesylate', 'AZD-9291 (dimesylate)', 'N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide dimethanesulfonate', 'Mereletinib (dimesylate)', 'CS-3405', 'HY-79077', 'MS-31137', 'F85067', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide dimesylate', 'AZD-9291 (dimesylate); Mereletinib (dimesylate)', 'osimertinib', 'Osimertinib (dimesylate)', '2070014-82-1']	499.269573	1.7165100000000004	positive	mcebio	pluskal_mce_1D3_J21_id
VVNCNSJFMMFHPL-VKHMYHEASA-N	VVNCNSJFMMFHPL	CC(C)(S)C(N)C(=O)O	CC(C)(S)[C@@H](N)C(=O)O	D-Penicillamine	['D-Penicillamine', 'penicillamine', '52-67-5', 'D-(-)-Penicillamine', 'Cuprimine', '3-Mercapto-D-valine', 'Depen', '(2S)-2-Amino-3-methyl-3-sulfanylbutanoic acid', 'D-Penamine', 'Artamine', 'Cuprenil', 'D-Valine, 3-mercapto-', 'D-Mercaptovaline', '(-)-Penicillamine', 'Mercaptovaline', 'Penicillamin', 'Cupripen', 'Depamine', 'Kuprenil', 'Mercaptyl', 'Pendramine', 'Perdolat', 'Trolovol', 'D-3-Mercaptovaline', '(S)-3,3-Dimethylcysteine', 'Penicillaminum', 'Penicilamina', 'Sufirtan', 'beta-Thiovaline', 'D-beta,beta-Dimethylcysteine', '3-sulfanyl-D-valine', 'beta,beta-Dimethylcysteine', '(S)-Penicillamin', '(S)-Penicillamine', 'd,3-Mercaptovaline', 'Penicillamina', 'Reduced penicillamine', 'Reduced D-penicillamine', 'Dimethylcysteine', '(D)-PENICILLAMINE', 'Sufortan', 'Penicilamina [INN-Spanish]', 'Penicillaminum [INN-Latin]', '(S)-2-amino-3-mercapto-3-methylbutanoic acid', 'Metalcaptase', 'Distamine', 'Valine, 3-mercapto-, D-', 'D-Penicilamine', 'CCRIS 2904', 'CHEBI:7959', 'Penicillamina [DCIT]', 'HSDB 3378', 'UNII-GNN1DV99GX', '3,3-Dimethyl-D-cysteine', 'GNN1DV99GX', 'EINECS 200-148-8', 'NSC 81549', 'alpha-Amino-beta-methyl-beta-mercaptobutyric acid', 'DTXSID6037069', 'Penicillamine (Cuprimine)', 'MFCD00064302', 'NSC-81549', 'CHEMBL1430', 'DTXCID4017069', 'D-(-)-2-Amino-3-mercapto-3-methylbutanoic acid', 'NSC81549', 'NCGC00024359-04', 'Penicillamine [USAN:USP:INN:BAN:JAN]', 'D Penicillamine', 'Penicilamina (INN-Spanish)', 'Penicillaminum (INN-Latin)', 'D 3 Mercaptovaline', 'PENICILLAMINE (MART.)', 'PENICILLAMINE [MART.]', 'PENICILLAMINE (USP-RS)', 'PENICILLAMINE [USP-RS]', 'PENICILLAMINE (EP IMPURITY)', 'PENICILLAMINE [EP IMPURITY]', 'PENICILLAMINE (EP MONOGRAPH)', 'PENICILLAMINE [EP MONOGRAPH]', 'beta,beta Dimethylcysteine', 'dimethyl cysteine', 'PENICILLAMINE (USP MONOGRAPH)', 'PENICILLAMINE [USP MONOGRAPH]', 'Cuprimine (TN)', 'Penicillamine (USAN:USP:INN:BAN:JAN)', 'D-beta-Mercaptovaline', 'Depen (TN)', 'D(-)PENICILLAMINE HYDROCHLORIDE', 'SR-01000000262', '(2S)-2-amino-3-methyl-3-sulfanyl-butanoic acid', 'Distamine (*Hydrochloride*)', 'Kelatin', 'Atamir', 'd-penicillamin', 'Penicillamine (JAN/USP/INN)', 'Metalcaptase (*Hydrochloride*)', 'penicillamine-(d)', '3-Thio-D-valine', 'Penicillamine,(S)', '771431-20-0', 'penicillamine-(racemic)', 'Spectrum_000283', 'Spectrum2_001029', 'Spectrum3_000541', 'Spectrum4_000470', 'Spectrum5_001196', 'PENICILLAMINE [MI]', 'Epitope ID:113237', 'P-1280', 'PENICILLAMINE [INN]', 'PENICILLAMINE [JAN]', 'SCHEMBL4343', 'PENICILLAMINE [HSDB]', 'PENICILLAMINE [USAN]', 'BSPBio_002181', 'KBioGR_000920', 'KBioSS_000763', 'PENICILLAMINE [VANDF]', 'cid_92173', 'DivK1c_000314', 'SPBio_001217', 'D-Penicillamine, 98-101%', 'PENICILLAMINE [WHO-DD]', 'GTPL7264', 'BDBM39346', 'KBio1_000314', 'KBio2_000763', 'KBio2_003331', 'KBio2_005899', 'KBio3_001681', 'M01CC01', 'NINDS_000314', 'PENICILLAMINE [ORANGE BOOK]', 'BCP17247', 'HY-B0300', 'STR02534', 'Tox21_110899', 'BDBM50217941', 's1853', 'AKOS006237201', 'AM83710', 'CCG-266197', 'DB00859', 'CAS-52-67-5', 'IDI1_000314', 'SMP1_000042', 'NCGC00018283-01', 'NCGC00024359-05', 'NCGC00024359-06', 'NS00008268', 'P0147', 'EN300-52608', 'C07418', 'D00496', 'M06142', 'P15236', 'Q421239', 'SR-01000000262-3', 'SR-01000000262-4', 'Z234896485', '(2S)-2-amino-3-mercapto-3-methyl-butyric acid;hydrochloride', '(2S)-2-amino-3-mercapto-3-methylbutanoic acid;hydrochloride', '(2S)-2-azanyl-3-methyl-3-sulfanyl-butanoic acid;hydrochloride', 'Penicillamine, European Pharmacopoeia (EP) Reference Standard', '(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid3-sulfanyl-D-valine', 'Penicillamine, United States Pharmacopeia (USP) Reference Standard', 'D-Penicillamine', 'Penicillamine', '52-67-5']	149.05105	0.1066999999999998	missing	mcebio	pluskal_mce_1D3_J21_id
NDAUXUAQIAJITI-UHFFFAOYSA-N	NDAUXUAQIAJITI	CC(C)(C)NCC(O)c1cc(CO)c(O)cc1	CC(C)(C)NCC(O)c1cc(CO)c(O)cc1	Salbutamol	"['Salbutamol', 'albuterol', '18559-94-9', 'Proventil', 'Ventoline', 'Broncovaleas', 'dl-Albuterol', 'dl-Salbutamol', 'Salbutamolum', 'Asthalin', 'Cobutolin', 'Salbulin', 'Salbuvent', 'Saventol', 'Aerolin', 'Asmaven', 'Spreor', 'Asmol', 'Ventolin Inhaler', 'Sultanol', 'Sultanol N', 'Ventolin', 'Proventil HFA', 'Volmax', 'Butohaler', 'Butovent', 'Dilatamol', 'Farcolin', 'Gerivent', 'Grafalin', 'Libretin', 'Novosalmol', 'Pneumolat', 'Respolin', 'Salbetol', 'Salbuhexal', 'Salbupur', 'Salbusian', 'Salbutalan', 'Salbutan', 'Salbutol', 'Salbuven', 'Sallbupp', 'Salmaplon', 'Servitamol', 'Suprasma', 'Tobybron', 'Vencronyl', 'Ventamol', 'Ventilan', 'Ventiloboi', 'Almotex', 'Anebron', 'Asmadil', 'Asmanil', 'Asmasal', 'Asmatol', 'Asmidon', 'Bronter', 'Bugonol', 'Butamol', 'Butotal', 'Medolin', 'Parasma', 'Respax', 'Sabutal', 'Salbron', 'Salomol', 'Salvent', 'Theosal', 'Zaperin', 'Bumol', 'Mozal', 'Suxar', 'Alti-Salbutamol', 'Broncho-Spray', 'Salbu-Fatol', 'Buto-Asma', 'Asmol Uni-Dose', 'Proventil Inhaler', 'Salbu-BASF', 'Ventodisks', '4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol', 'Volare easi-breathe', 'Arubendol-Salbutamol', 'Buventol', 'Salamol', 'Volare albuterol HFA', 'Salbutamol sulfate', 'Airomir', 'Etinoline', 'Eolene', 'AH 3365', 'Salbutamolum [INN-Latin]', 'ALBUTEROL (+/-)', '4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'HSDB 7206', 'SCH-13949W', 'UNII-QF8SVZ843E', '2-(tert-Butylamino)-1-(4-hydroxy-3-hydroxymethylphenyl)ethanol', 'EINECS 242-424-0', 'QF8SVZ843E', 'NSC-757417', 'BRN 2213614', '1219798-60-3', 'CHEBI:2549', '1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-alpha1,alpha3-diol', 'DTXSID5021255', ""alpha'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol"", ""alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha'-diol"", 'DL-N-tert-Butyl-2-(4-hydroxy-3-hydroxymethylphenyl)-2-hydroxyethylamine', 'SCH 13949W', 'Albuterol [USAN:USP]', 'Proventil (TN)', '(+/-)-Albuterol-d3', 'MFCD00148978', '4-Hydroxy-3-hydroxymethyl-alpha-((tert-butylamino)methyl)benzyl alcohol', ""alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol"", 'DTXCID001255', 'd,l-Salbutamol', '35763-26-9', '(l)-albuterol', 'EC 242-424-0', 'Ventalin inhaler', ""m-Xylene-alpha,alpha'-diol, alpha-((tert-butylamino)methyl)-4-hydroxy-"", '1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-', 'NSC 757417', 'Albuterol [USAN]', 'NCGC00015955-09', 'Solbutamol', 'Albuterol (USAN:USP)', ""m-Xylene-alpha,alpha'-diol, alpha'-((tert-butylamino)methyl)-4-hydroxy-"", 'Salbutamolum (INN-Latin)', '1,3-Benzenedimethanol, .alpha.1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-', '4-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'ALBUTEROL (USP-RS)', 'ALBUTEROL [USP-RS]', 'SALBUTAMOL (MART.)', 'SALBUTAMOL [MART.]', '1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-', 'SALBUTAMOL (EP IMPURITY)', 'SALBUTAMOL [EP IMPURITY]', 'ALBUTEROL (USP MONOGRAPH)', 'ALBUTEROL [USP MONOGRAPH]', 'SALBUTAMOL (EP MONOGRAPH)', 'SALBUTAMOL [EP MONOGRAPH]', '2-(tert-Butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanol', 'Albuterol (USP)', 'Salbutamol (hemisulfate)', 'AH-3365', 'SR-01000075161', 'salbutamolo', 'rac Albuterol', 'racemic salbutamol', 'Salamol EB', '2-t-Butylamino-1-(4-hydroxy-3-hydroxy-3-hydroxymethyl)phenylethanol', 'alpha1-', 'Prestwick_665', 'CAS-18559-94-9', 'Salbutamol Free Base', '(R)-Albuterol;(R)-Salbutamol;Levosalbutamol', 'Salbutamol,(+/-)', 'Venetlin (Salt/Mix)', 'Spectrum_000200', 'Albuterol (hemisulfate);AH-3365 (hemisulfate)', 'ALBUTEROL [MI]', 'Salbutamol [INN:BAN]', 'ALBUTEROL [HSDB]', 'SALBUTAMOL [INN]', 'Prestwick0_000198', 'Prestwick1_000198', 'Prestwick2_000198', 'Prestwick3_000198', 'Spectrum2_001350', 'Spectrum4_000887', 'Spectrum5_001059', 'ALBUTEROL [VANDF]', 'CHEMBL714', 'S 8260', 'SCHEMBL4913', 'SALBUTAMOL [WHO-DD]', 'SALBUTAMOL [WHO-IP]', 'Lopac0_001090', 'Lopac0_001098', 'BSPBio_000155', 'GTPL558', 'KBioGR_001294', 'KBioSS_000680', 'DivK1c_000943', 'SPECTRUM1500677', 'SPBio_001539', 'SPBio_002076', 'BPBio1_000171', 'SGCUT00011', 'ALBUTEROL [ORANGE BOOK]', 'SCHEMBL10025126', 'BCBcMAP01_000116', 'BDBM25769', 'HMS502P05', 'KBio1_000943', 'KBio2_000680', 'KBio2_003248', 'KBio2_005816', '4-hydroxy-3-hydroxymethyl-alpha-', 'NINDS_000943', 'Bio1_000446', 'Bio1_000935', 'Bio1_001424', 'HMS1568H17', 'HMS1921C04', 'HMS2089I19', 'HMS2092I08', 'HMS2095H17', 'HMS3712H17', 'HMS3886I08', 'KUC106739N', 'Pharmakon1600-01500677', '4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol', 'AMY38245', 'BCP28423', 'd,l-Salbutamol, 1mg/ml in Ethanol', 'HY-B1037', 'Salbutamol-(tert-butyl-d9) acetate', 'SALBUTAMOLUM [WHO-IP LATIN]', 'to_000081', 'Tox21_110266', 'Tox21_200800', '4-{2-[(tert-butyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'CCG-39288', 'NSC757417', 'PDSP1_000623', 'PDSP2_000620', 's5494', 'AKOS007930174', 'Tox21_110266_1', 'CS-4556', 'DB01001', 'KS-5209', 'SB19749', 'SDCCGSBI-0051060.P006', 'IDI1_000943', 'SMP1_000268', 'NCGC00015955-04', 'NCGC00015955-05', 'NCGC00015955-06', 'NCGC00015955-07', 'NCGC00015955-08', 'NCGC00015955-10', 'NCGC00015955-11', 'NCGC00015955-12', 'NCGC00015955-13', 'NCGC00015955-14', 'NCGC00015955-16', 'NCGC00015955-28', 'NCGC00024698-02', 'NCGC00024698-03', 'NCGC00024698-04', 'NCGC00024698-05', 'NCGC00024698-06', 'NCGC00024698-07', 'NCGC00258354-01', 'AC-10286', 'BA164143', 'KSC-11-222-1', 'Salbutamol 100 microg/mL in Acetonitrile', 'SBI-0051060.P005', 'AB00052154', 'EU-0101090', 'FT-0661467', 'FT-0770967', 'NS00000415', 'VU0243312-5', 'D02147', 'EN300-365894', 'F15026', 'Salbutamol, VETRANAL(TM), analytical standard', 'AB00052154-08', 'AB00052154-09', 'AB00052154_10', 'AB00052154_11', '(+)-5,6-O-CYCLOHEXYLIDENE-L-ASCORBICACID', 'A812971', 'L000531', 'Q410358', 'Q-201695', 'Q-201696', 'SR-01000075161-3', 'SR-01000075161-4', 'SR-01000075161-5', 'SR-01000075161-8', 'BRD-A88254928-001-04-6', 'BRD-A88254928-001-05-3', 'SR-01000075161-11', 'Z2301287926', 'Salbutamol, British Pharmacopoeia (BP) Reference Standard', 'Salbutamol, European Pharmacopoeia (EP) Reference Standard', 'Albuterol, United States Pharmacopeia (USP) Reference Standard', '4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol #', '4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol', '1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-.alpha.1,.alpha.3-diol', '4-Hydroxy-3-hydroxymethyl-.alpha.-((tert-butylamino)methyl)benzyl alcohol', 'alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha1-diol', "".alpha.'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol"", "".alpha.1'-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol, hemisulfate"", "".alpha.1-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol"", '1,3-Benzenedimethanol, .alpha.(1)-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-', ""m-Xylene-.alpha.,.alpha.'-diol, .alpha.'-((tert-butylamino)methyl)-4-hydroxy-"", 'm-Xylene-.alpha.,.alpha.-diol, .alpha.-1-((tert-butylamino)methyl)-4-hydroxy-', '(+/-)-1,3-BENZENEDIMETHANOL, .ALPHA.(SUP 1)-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-4-HYDROXY-', '1,3-BENZENEDIMETHANOL, .ALPHA.(SUP 1)-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-4-HYDROXY-', '148563-15-9', 'Ventolin Rotacaps', 'Salbutamol Sulphate', 'Albuterol-[d3]', '51022-70-9', 'Albuterol (hemisulfate); AH-3365 (hemisulfate)', 'Salbutamol', 'Salbutamol (hemisulfate)', '51022-70-9']"	239.152144	0.7341699999999998	positive	mcebio	pluskal_mce_1D3_J21_id
ACGDKVXYNVEAGU-UHFFFAOYSA-N	ACGDKVXYNVEAGU	NC(N)=NCCN1CCCCCCC1	NC(N)=NCCN1CCCCCCC1	GUANETHIDINE	"['GUANETHIDINE', 'Ismelin', 'Oktadin', 'Abapresin', 'Sanotensin', '55-65-2', 'Eutensol', 'Octadine', 'Octatensine', 'Oktatensin', 'Oktatenzin', 'Dopam', 'Dopom', 'Guanethidinum', 'Guanetidina', 'Octatensin', 'Isobarin', ""2-(1'-Azacyclooctyl)ethylguanidine"", 'guanethidine sulfate', 'Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-', 'N-(2-Perhydroazocin-1-ylethyl)guanidine', 'Azocine, 1-(2-guanidinoethyl)octahydro-', '2-(1-N,N-Heptamethyleneimino)ethylguanidine', '(2-(Octahydro-1-azocinyl)ethyl)guanidine', '1-[2-(azocan-1-yl)ethyl]guanidine', 'Heptamethylenimine, 1-(2-guanidinoethyl)-', 'Octadin', 'HSDB 3092', '1-(2-azocan-1-ylethyl)guanidine', 'UNII-ZTI6C33Q2Q', 'EINECS 200-241-3', '2-[2-(azocan-1-yl)ethyl]guanidine', 'ZTI6C33Q2Q', 'Iporal', 'Guanethidine (INN)', 'CHEBI:5557', 'Guanetidin sulfate', 'Azocine, 1-((2-(aminoiminomethyl)amino)ethyl)octahydro-', 'DTXSID5023116', '(2-(hexahydro-1(2h)-azocinyl)ethyl)guanidine', '1-(2-(Azocan-1-yl)ethyl)guanidine', 'Su 5864 sulfate (1:1)', '[2-(Octahydro-1-azocinyl)ethyl]guanidine', 'GUANETHIDINE [INN]', 'Guanethidine [INN:BAN]', 'Guanidine, [2-(hexahydro-1(2H)-azocinyl)ethyl]-', 'Guanethidinum [INN-Latin]', 'Guanetidina [INN-Spanish]', '2-(2-(azocan-1-yl)ethyl)guanidine', 'NSC29863', '[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine', 'CAS-60-02-6', 'NCGC00016272-01', '((2-Hexahydro-1(2H)-azocinyl)ethyl)guanidine', 'Azocine, 1-[[2-(aminoiminomethyl)amino]ethyl]octahydro-', 'Octatenzine', '3h-guanethidine', 'Iporal (Salt/Mix)', 'Isobarin (Salt/Mix)', 'SU 5864', 'Spectrum_000837', 'Prestwick0_000317', 'Prestwick1_000317', 'Prestwick2_000317', 'Prestwick3_000317', 'Spectrum2_001103', 'Spectrum3_000446', 'Spectrum4_000568', 'Spectrum5_000784', 'GUANETHIDINE [MI]', 'CHEMBL765', 'GUANETHIDINE [HSDB]', 'GUANETHIDINE [VANDF]', 'SCHEMBL34753', 'BSPBio_000314', 'BSPBio_002092', 'KBioGR_000976', 'KBioSS_001317', 'SU 5864 (Salt/Mix)', 'DivK1c_000539', 'GUANETHIDINE [WHO-DD]', 'SPBio_001206', 'SPBio_002533', 'BPBio1_000346', 'DTXCID203116', 'GTPL7194', 'KBio1_000539', 'KBio2_001317', 'KBio2_003885', 'KBio2_006453', 'KBio3_001312', 'C02CC02', 'S01EX01', 'NINDS_000539', 'HY-B1251', 'STR07524', '.Beta.-1-Azacyclooctylethylguanidine', 'N-[2-(azocan-1-yl)ethyl]guanidine', 'AKOS005614041', 'N-[2-(1-Azocanyl)ethyl]guanidine #', 'CCG-213488', 'DB01170', 'IDI1_000539', ""N''-[2-(azocan-1-yl)ethyl]guanidine"", 'NCGC00016272-02', 'NCGC00016272-03', 'NCGC00247765-01', 'SBI-0051399.P003', 'AB00053479', 'CS-0013044', 'NS00001475', 'C07036', 'D08030', 'EN300-123310', 'AB00053479_04', 'AB00053479_05', 'L000732', 'Q420673', 'Guanidine, N-[2-(hexahydro-1(2H)-azocinyl)ethyl]-', 'Z1198152903', 'STK895063', '645-43-2', 'Guanethidine (sulfate)', 'Guanethidine monosulfate', 'Ismelin sulfate', 'Guanethidine Sulphae', '1-(2-(azocan-1-yl)ethyl)guanidine sulfate', 'guanethidine monosulphate', '645-43-2 (sulfate)', '5UBY8Y002G', '2-[2-(azocan-1-yl)ethyl]guanidine;sulfuric acid', 'Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-, sulfate (1:1)', 'Guanidine, [2-(hexahydro-1(2H)-azocinyl)ethyl]-, sulfate (1:1)', '2-(Octahydro-1-azocinyl)ethyl guanidine sulphate', 'Guanethidine bisulfate', '(2-(Hexahydro-1(2H)-azocinyl)ethyl) guanidine hydrogen sulfate', '(2-(Hexahydro-1(2H)-azocinyl)ethyl)guanidine sulfate (1:1)', ""N''-[2-(azocan-1-yl)ethyl]guanidine; sulfuric acid"", 'Ismelin sulfate (2:1)', 'CHEBI:51016', 'Guanethidine monosulfate [USAN]', 'EINECS 211-442-0', 'UNII-5UBY8Y002G', 'Isomelin', 'Guanethidinesulfate', 'N-(2-Guanidino ethyl)heptamethylenimine sulfate', 'Prestwick_249', 'Ismelin (TN)', '[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine sulfate (2:1)', 'Guanethidine monosulfate [USAN:USP]', 'Azocine, sulfate (2:1)', 'CHEMBL1345', 'SCHEMBL51039', 'Guanethidine Monosulphate USP', 'Guanethidine Sulfate (1:1)', 'Guanethidine sulfate (JP17)', 'SPECTRUM1500323', 'Guanethidine monosulfate (USP)', 'SCHEMBL11658850', 'HMS501K21', '(2-(Hexahydro-(2H)-azocin-1-yl)ethyl)guanidinium sulphate', 'DTXSID20110019', 'HMS1568P16', 'HMS1920B19', 'HMS2091J05', 'HMS3749O19', 'Pharmakon1600-01500323', 'METHYLTRIALLYLAMMONIUMBROMIDE', 'HY-B0800', 'AC-479', 'CCG-39688', 'GUANETHIDINE MONOSULFATE [MI]', 'MFCD00035403', 'NSC757045', 's5496', 'AKOS015856688', 'AKOS026750543', 'WLN: T8NTJ A2MYZUM & 2WSQQ', 'CS-3931', 'NSC-757045', 'GUANETHIDINE MONOSULFATE [MART.]', 'GUANETHIDINE MONOSULFATE [VANDF]', 'GUANETHIDINE MONOSULFATE [USP-RS]', 'GUANETHIDINE MONOSULFATE [WHO-DD]', 'NCGC00094691-01', 'NCGC00094691-02', 'AS-57397', '.beta.-1-Azacyclooctylethylguanidine sulfate', 'FT-0603504', 'GUANETHIDINE MONOSULFATE [EP IMPURITY]', 'D04382', 'ESIMIL COMPONENT GUANETHIDINE MONOSULFATE', 'GUANETHIDINE MONOSULFATE [EP MONOGRAPH]', 'GUANETHIDINE MONOSULFATE [USP MONOGRAPH]', '[2-(Octahydro-1-azocinyl)ethyl]guanidine sulfate', 'GUANETHIDINE MONOSULFATE COMPONENT OF ESIMIL', 'N-[2-(azocan-1-yl)ethyl]guanidine; sulfuric acid', 'SR-05000001637', '1-[2-(Azocan-1-yl)ethyl]guanidine (1/2H2SO4)', 'SR-05000001637-1', '[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine sulfate', 'Q27122277', 'N-[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine Sulfate', '(2-(HEXAHYDRO-1(2H)-AZOCINYL)ETHYL)GUANIDINE SULFATE (1:1).', '(2-(HEXAHYDRO-1(2H)-AZOCINYL)ETHYL)GUANIDINE SULPHATE (1:1).', 'GUANIDINE, (2-(HEXAHYDRO-1(2H)-AZOCINYL)ETHYL)-, SULPHATE (1:1)', 'Guanethidine monosulfate, United States Pharmacopeia (USP) Reference Standard', 'GUANETHIDINE', 'Guanethidine (sulfate)', '645-43-2']"	198.184447	0.5258999999999996	positive	mcebio	pluskal_mce_1D3_J21_id
OGSPWJRAVKPPFI-UHFFFAOYSA-N	OGSPWJRAVKPPFI	NCCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ALENDRONIC ACID	"['ALENDRONIC ACID', 'alendronate', '66376-36-1', 'Fosamax', '(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid', 'Acido alendronico', 'Acide alendronique', 'Acidum alendronicum', 'bisphosphonate', 'Arendal', 'Alendronate acid', '(4-Amino-1-hydroxybutane-1,1-diyl)diphosphonic acid', '(4-Amino-1-hydroxybutylidene)bisphosphonic acid', 'ABDP', 'Acide alendronique [INN-French]', 'Acido alendronico [INN-Spanish]', 'Acidum alendronicum [INN-Latin]', '(4-Amino-1-hydroxybutylidene)diphosphonic acid', '4-Amino-1-hydroxybutane-1,1-diphosphonic Acid', 'Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-', '(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)', 'UNII-X1J18R4W8P', 'MK 217', 'CHEBI:2567', 'X1J18R4W8P', 'HSDB 7990', '4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid)', 'Alendronic acid (INN)', 'MK-217', 'ALENDRONIC-D6 ACID', 'CHEMBL870', 'DTXSID5022568', ""P,P'-(4-Amino-1-hydroxybutylidene)bisphosphonic acid"", '(4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid', 'ALENDRONATE (MART.)', 'ALENDRONATE [MART.]', 'ALENDRONIC ACID [INN]', 'Alendronic acid [INN:BAN]', 'Acide alendronique (INN-French)', 'Acido alendronico (INN-Spanish)', 'Acidum alendronicum (INN-Latin)', ""Phosphonic acid, P,P'-(4-amino-1-hydroxybutylidene)bis-"", 'bisphosphonate, 65', 'NCGC00096054-03', '4-Amino-1-hydroxybutylidene-1,1-bisphosphonate', 'SR-05000001906', '1yhm', 'ABDP-d6', '4-Amino-1-hydroxybutane-1,1-diphosphonate', 'ALENDRONATE [VANDF]', 'BPH 1', 'Oprea1_422906', 'SCHEMBL18898', 'ALENDRONIC ACID [MI]', 'alpha-hydroxy-delta-aminobutylidenediphosphonic acid', 'Phosphonic acid, (4-amino-1-hydroxybutylidene)bis', 'BIDD:GT0180', 'SPECTRUM1505166', 'DTXCID202568', 'GTPL3141', 'BDBM25313', '66376-36-1 (unlabeled)', 'ALENDRONIC ACID [WHO-DD]', 'M05BA04', 'ALENDRONIC ACID [EMA EPAR]', 'HY-B0631', 'HSCI1_000337', 'MFCD00868112', 's5536', 'AKOS001015793', 'DB00630', 'NCGC00096054-01', 'NCGC00096054-04', 'AS-10963', 'SBI-0206778.P001', 'CS-0009566', 'NS00004332', '4-amino-1-hydroxybutylidene-bisphosphonic acid', 'C07752', 'D07119', 'D88506', '4-Amino-1- hydroxybutane-1,1-diphosphonate-d6', 'AB01274863-01', '(4-Amino-1-Hydroxybutylidene)-Bisphosphonic Acid', '4-amino-1-hydroxybutane-1,1-diyldiphosphonic acid', 'A835441', 'Q420057', '2-BUTYLDECAHYDRONAPHTHALENE-1-CARBOXYLICACID', 'Q-200607', 'SR-05000001906-1', '(4-amino-1-hydroxybutane-1,1-diyl)bisphosphonic acid', 'BRD-K75527158-323-01-3', 'Z56771118', '(4-azanyl-1-oxidanyl-1-phosphono-butyl)phosphonic acid', '.ALPHA.-HYDROXY-.DELTA.-AMINOBUTYLIDENEDIPHOSPHONIC ACID', 'FT-0641064', 'ALENDRONIC ACID', 'Alendronic acid', '66376-36-1']"	249.016725	-1.2732	missing	mcebio	pluskal_mce_1D3_J22_id
MEUCPCLKGZSHTA-XYAYPHGZSA-N	MEUCPCLKGZSHTA	CC(=O)NC(Cc1cc2ccccc2cc1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cnccc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(NC(=O)C2CC(=O)NC(=O)N2)cc1)C(=O)NC(Cc1ccc(NC(N)=O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O	CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	Degarelix	['Degarelix', '214766-78-6', 'Firmagon', 'Uglypeptide1', 'SX0XJI3A11', 'FE200486', 'UNII-SX0XJI3A11', 'CHEMBL415606', 'FE-200486 (free base)', 'HSDB 7817', 'FE200486 ANHYDROUS FREE BASE', 'FE200486 (AS ACETATE SALT)', 'FE-200486 ANHYDROUS FREE BASE', 'DEGARELIX (MART.)', 'DEGARELIX [MART.]', 'DEGARELIX ACETATE [JAN]', 'D-Alaninamide, N-acetyl-3-(naphtalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-', 'degarelixum', 'Degarelix [INN]', 'DEGARELIX [MI]', 'Degarelix (INN/USAN)', 'DEGARELIX [HSDB]', 'DEGARELIX [USAN]', 'DEGARELIX [VANDF]', 'DEGARELIX [WHO-DD]', 'DEGARELIX [EMA EPAR]', 'Degarelix [USAN:INN:BAN]', 'GTPL5585', 'SCHEMBL1397034', 'SCHEMBL21050504', 'L02BX02', 'CHEBI:135961', 'DTXSID801026401', 'GLXC-26186', 'BDBM50102450', 'HY-16168A', 'NSC771648', 'AKOS030526717', 'CS-5350', 'DB06699', 'NSC-771648', 'AS-82636', 'D08901', 'F85338', 'EN300-20626108', 'Q1182795', 'Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(DHor)]-D-[Aph(Cbm)]-Leu-ILys-Pro-DAla-NH2', 'Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Ser-Phe(4-S-dihydroorotamido)-D-Phe(4-ureido)-Leu-Lys(iPr)-Pro-D-Ala-NH2', 'Acetyl-2-naphthylalanyl-3-chlorophenylalanyl-1-oxohexadecyl-seryl-4-aminophenylalanyl(hydroorotyl)-4-aminophenylalanyl(carbamoyl)-leucyl-ILys-prolyl-alaninamide', 'N-Acetyl-3-(naphtalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-L-leucyl-N(sup 6)-(1-methylethyl)-L-lysyl-L-prolyl-D-alaninamide', 'N-acetyl-3-(naphtalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-D-alaninamide', 'Degarelix acetate', 'FE-200486', 'Degarelix', 'Degarelix', '214766-78-6']	1630.748797	0.0515099999999871	missing	mcebio	pluskal_mce_1D3_J22_id
ZKHQWZAMYRWXGA-KQYNXXCUSA-N	ZKHQWZAMYRWXGA	Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	Adenosine triphosphate	"['Adenosine triphosphate', '56-65-5', ""Adenosine 5'-triphosphate"", 'ATP', 'Triphosphaden', ""adenosine-5'-triphosphate"", 'Myotriphos', 'Striadyne', 'Triadenyl', 'Atriphos', 'Atipi', 'Glucobasin', 'Adephos', 'Adetol', 'Adynol', ""Adenosine 5'-(tetrahydrogen triphosphate)"", ""5'-Atp"", 'Triphosaden', 'Adenylpyrophosphoric acid', 'Triphosphoric acid adenosine ester', ""Adenosine 5'-triphosphoric acid"", 'ATP (nucleotide)', 'Cardenosine', 'Fosfobion', 'Adenosintriphosphorsaeure', 'Ara-ATP', 'adenosine-triphosphate', ""Ado-5'-P-P-P"", 'H4atp', ""9-beta-D-Arabinofuranosyladenine 5'-triphosphate"", 'CHEBI:15422', 'adenylpyrophosphate', ""Adenosine, 5'-(tetrahydrogen triphosphate)"", ""adenosine 5' triphosphate"", '3-Methylbenzo[d]thiazol-3-iuM chloride', 'CHEMBL14249', '8L70Q75FXE', 'DTXSID6022559', '((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', '119439-06-4', 'NCGC00163309-01', '126827-79-0', '({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid', '126339-06-8', 'ATP disodium salt hydrate', 'Phosphobion', '51963-61-2', 'C10H16N5O13P3', '11016-17-4', 'EINECS 200-283-2', 'UNII-8L70Q75FXE', 'MFCD00065467', ""adenosine-5'-triphosphoric acid"", '1kxp', '1mau', '1maw', '1vjc', '1vjd', '1xsc', '1yid', '2cbz', '2fgh', 'Adenylpyrophosphorate', 'Triphosadenine (DCF)', '1gz3', '1gz4', '1r0x', '1y8p', 'BDBM2', '3h-adenosine triphosphate', '-beta-D-ribofuranosyl]-', 'Adenosine triphosphate/ATP', 'bmse000006', 'bmse000854', 'bmse000993', 'Epitope ID:135612', ""Adenosine 5'-triphosphorate"", 'SCHEMBL8979', 'DTXCID302559', 'GTPL1713', '1b38', '1b39', '1m83', '1r10', '1t44', 'Bio1_000406', 'Bio1_000895', 'Bio1_001384', 'ADENOSINE TRIPHOSPHATE [MI]', 'AMY22292', 'HY-B2176', 'Tox21_112044', 'ADENOSINE TRIPHOSPHATE [INCI]', 'BDBM50366480', 's5260', 'ADENOSINE TRIPHOSPHATE [VANDF]', 'ADENOSINE TRIPHOSPHATE [MART.]', 'AKOS022179934', 'ADENOSINE TRIPHOSPHATE [WHO-DD]', 'CS-7674', 'DB00171', 'CAS-56-65-5', ""Adenosine 5'-triphosphate; Triphosphaden"", '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate', ""5'-(tetrahydrogen triphosphate) Adenosine"", 'AC-32151', 'AS-19204', 'NS00074063', 'C00002', 'D08646', 'D70159', 'Q80863', 'EN300-1073142', 'A831137', 'W-105506', 'A9788C43-4BC5-46E2-8560-41C5FA7D3AA3', '9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate', '[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate;((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid', '9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-', 'ACT02649', 'DB-022415', 'Adenosine triphosphate', 'ATP', '56-65-5']"	506.995745	-2.4380300000000013	missing	mcebio	pluskal_mce_1D3_J22_id
INDBQLZJXZLFIT-UHFFFAOYSA-N	INDBQLZJXZLFIT	COc1cc(NC(C)CCCN)c2ncccc2c1	COc1cc(NC(C)CCCN)c2ncccc2c1	PRIMAQUINE	['PRIMAQUINE', '90-34-6', 'Primachin', 'Neo-Quipenyl', '8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline', 'Primaquin', 'Primachinum', 'Primaquinum', 'Primaquina', 'Kanaprim', 'Primachina', '(+/-)-Primaquine', '1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-', 'Maliride', 'SN 13,272', '6-Methoxy-8-(4-amino-1-methylbutylamino)quinoline', 'Primaquinum [INN-Latin]', 'Primaquina [INN-Spanish]', '4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine', 'N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine', 'NSC 27296', 'CCRIS 4109', 'CHEBI:8405', 'S. N. 13272', 'HSDB 6516', '8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline', 'EINECS 201-987-2', 'UNII-MVR3634GX1', 'NSC-27296', 'Primaquine (INN)', 'WR 2975', 'MVR3634GX1', 'N4-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine', 'Quinoline, 8-(4-amino-1-methylbutylamino)-6-methoxy', 'WR-2975', 'SN-13272', 'DTXSID8023509', 'N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine', '(+)-Primaquine', '(-)-Primaquine', 'NSC27296', 'N(4)-(6-methoxyquinolin-8-yl)pentane-1,4-diamine', '1,4-Pentanediamine, N(4)-(6-methoxy-8-quinolinyl)-', '8-[(4-Amino-1-methylbutyl)amino]-6-methoxyquinoline', 'Quinoline, 8-(4-amino-1-methylbutylamino)-6-methoxy-', 'N-[(S)-4-Amino-1-methylbutyl]-6-methoxy-8-quinolinamine', 'Quinoline, 8-((4-amino-1-methylbutyl)amino)-6-methoxy-', 'Primachina [DCIT]', 'dl-Primaquine', 'PRIMAQUINE [INN]', 'Primaquinum (INN-Latin)', 'Primaquina (INN-Spanish)', 'Primaquine [INN:BAN]', 'BRN 0019337', 'Maliride; NSC 27296; Neo-Quipenyl; Primachin', 'N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine', '6-Methoxy-8-[(4-amino-1-methylbutyl)amino]quinoline', 'N~4~-[6-(methyloxy)quinolin-8-yl]pentane-1,4-diamine', 'CHEMBL506', 'MLS001334045', 'Kanaprim (TN)', 'n4-[6-methoxy-8-quinolinyl]-1,4-pentanediamine', '4-22-00-05817 (Beilstein Handbook Reference)', 'NCGC00178754-06', 'SMR000875314', '6-Methoxy-8-((4-amino-1-methylbutyl)amino)quinoline', 'Quinoline, 8-[(4-amino-1-methylbutyl)amino]-6-methoxy-', '(RS)-primaquine', 'TG1-296', 'TG1-297', 'Spectrum_000830', 'PRIMAQUINE [MI]', 'Prestwick0_000476', 'Prestwick1_000476', 'Prestwick2_000476', 'Prestwick3_000476', 'Spectrum2_000887', 'Spectrum3_000552', 'Spectrum4_000484', 'Spectrum5_001363', 'PRIMAQUINE [VANDF]', 'Epitope ID:131792', 'PRIMAQUINE [WHO-DD]', 'Oprea1_546209', 'SCHEMBL22207', 'BSPBio_000612', 'BSPBio_002223', 'KBioGR_000967', 'KBioSS_001310', '4-amino-1-methylbutyl(6-methoxy-8-quinolyl)amine', 'DivK1c_000806', 'SPBio_000674', 'SPBio_002551', '(+)-N4-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine', '(-)-N4-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine', 'BPBio1_000674', 'cid_359247', 'DTXCID903509', 'GTPL9952', 'BDBM71542', 'KBio1_000806', 'KBio2_001310', 'KBio2_003878', 'KBio2_006446', 'KBio3_001723', 'P01BA03', 'NINDS_000806', 'HMS2090J17', 'BCP29271', 'HY-12651A', 'MFCD00598906', '1, N4-(6-methoxy-8-quinolinyl)-', 'AKOS005721199', 'DB01087', 'WLN: T66 BNJ HO1 JMY1&3Z', 'IDI1_000806', 'SMP1_000263', 'NCGC00178754-01', 'NCGC00178754-02', 'NCGC00178754-03', 'AC-23007', 'AS-30679', 'NCI60_001035', 'NCI60_005887', 'SBI-0051491.P003', 'AB00053529', 'CS-0013754', 'NS00000469', 'C07627', 'D08420', 'EN300-144245', 'AB00053529-11', 'AB00053529_12', 'AB00053529_14', 'N-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine', 'A843518', 'N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine', 'Q419834', 'BRD-A55913614-316-06-2', 'SR-05000001864-11', 'N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine;Primaquine', 'N4-(6-Methoxyquinolin-8-yl)pentane-1,4-diamine (2 H3PO4)', 'N4-(6-methoxy-8-quinolinyl)pentane-1,4-diamine;phosphoric acid', 'N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;phosphoric acid', '(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine;phosphoric acid', 'N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine', 'BBL011330', 'STL146416', 'FT-0687514', '63-45-6', 'Primaquine (Diphosphate)', 'primaquine diphosphate', 'PRIMAQUINE PHOSPHATE', 'Primaquine bisphosphate', 'Malquine', '1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-, phosphate (1:2)', 'Primaquine phosphate;Primaquine bisphosphate', 'DTXSID6045248', 'N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine bis(phosphate)', 'H0982HF78B', 'NSC-149765', 'N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine; bis(phosphoric acid)', 'DTXCID4025248', 'Primaquine bis(phosphate)', 'CCRIS 1946', 'SR-05000001864', 'EINECS 200-560-8', 'NSC 149765', 'Primaquine phosphate [USP]', 'UNII-H0982HF78B', 'Primaquine (TN)', 'Prestwick_406', 'Primaquini diphosphas', 'CAMDEN', 'SN13272 diphosphate', '8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline diphosphate', 'CAS-63-45-6', 'NCGC00016284-01', '8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline phosphate (1:2)', 'PRIMACHINE PHOSPHATE', 'SCHEMBL41096', 'CHEMBL43128', 'Primaquine bisphosphate, 98%', 'SPECTRUM1500500', 'HMS502I08', 'Primaquine phosphate (JAN/USP)', '8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline diphosphate', '8-(4-Amino-1-methylbutylamino)-6-methoxyquinolinediphosphate', 'HMS1569O14', 'HMS1920J18', 'HMS2092A19', 'HMS2096O14', 'HMS3652B19', 'HMS3713O14', 'PRIMAQUINE PHOSPHATE [JAN]', 'PRIMAQUINE DIPHOSPHATE [MI]', 'IBSCREEN-BB BB_SC-03079', 'PRIMAQUINE PHOSPHATE [VANDF]', 'Tox21_110350', 'CCG-40283', 'MFCD00013166', 'PRIMAQUINE PHOSPHATE [MART.]', 's4237', 'PRIMAQUINE PHOSPHATE [USP-RS]', 'PRIMAQUINE PHOSPHATE [WHO-DD]', '(+-)-8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline phosphate (1:2)', '1,4-Pentanediamine, N(sup 4)-(6-methoxy-8-quinolinyl)-, phosphate (1:2)', 'AKOS026749962', 'Quinoline, 8-((4-amino-1-methylbutyl)amino)-6-methoxy-, phosphate (1:2)', 'Tox21_110350_1', 'CS-3875', 'PRIMAQUINE DIPHOSPHATE [WHO-IP]', '1,4-Pentanediamine, N(sup 4)-(6-methoxy-8-quinolinyl)-, (+-)-, phosphate (1:2)', 'NCGC00094767-01', 'NCGC00094767-02', 'AS-13148', 'HY-12651', 'PRIMAQUINE PHOSPHATE [ORANGE BOOK]', 'DB-054488', 'PRIMAQUINE PHOSPHATE [USP MONOGRAPH]', 'PRIMAQUINE DIPHOSPHATE [EP MONOGRAPH]', 'PRIMAQUINI DIPHOSPHAS [WHO-IP LATIN]', 'SW196647-3', 'D02126', 'E75742', 'EN300-119547', 'SR-05000001864-1', 'SR-05000001864-3', 'SR-05000001864-7', 'Q27279400', 'N4-(6-methoxyquinolin-8-yl)pentane-1,4-diaminebis(phosphate)', '8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline diphosphate salt', '1,4-Pentanediamine, N^4-(6-methoxy-8-quinolinyl)-, phosphate (1:2)', '8-?(4-?Amino-?1-?methylbutylamino)?-?6-?methoxyquinoline diphosphate salt', 'Primaquine diphosphate, European Pharmacopoeia (EP) Reference Standard', 'Primaquine phosphate, United States Pharmacopeia (USP) Reference Standard', 'N4-(6-METHOXYQUINOLIN-8-YL)PENTANE-1,4-DIAMINE; BIS(PHOSPHORIC ACID)', 'QUINOLINE, 8-((4-AMINO-1-METHYLBUTYL)AMINO)-6-METHOXY-, DIPHOSPHATE', 'Primaquine (phosphate); Primaquine (bisphosphate)', 'PRIMAQUINE', 'Primaquine (Diphosphate)', '63-45-6']	259.168462	1.5112599999999996	positive	mcebio	pluskal_mce_1D3_J22_id
UQTZMGFTRHFAAM-ZETCQYMHSA-N	UQTZMGFTRHFAAM	NC(Cc1cc(I)c(O)cc1)C(=O)O	N[C@@H](Cc1cc(I)c(O)cc1)C(=O)O	3-Iodo-L-tyrosine	['3-Iodo-L-tyrosine', '70-78-0', 'H-Tyr(3-I)-OH', '3-IODOTYROSINE', 'L-Tyrosine, 3-iodo-', 'Monoiodotyrosine', '3-IODO-TYROSINE', '(S)-2-Amino-3-(4-hydroxy-3-iodophenyl)propanoic acid', 'IODOTYROSINE', '(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid', '3-Monoiodo-L-tyrosine', '3-Iodo-4-hydroxyphenylalanine', 'Tyrosine, 3-iodo-, L-', 'Tyrosine, 3-iodo-', 'MLS000069664', 'FRQ98U4U27', 'CHEBI:27847', 'MFCD00002608', 'H-3-Iodo-Tyr-OH', 'SMR000059143', 'IYR', 'UNII-FRQ98U4U27', 'NSC-210787', 'EINECS 200-744-8', 'L-Tyrosine-3-iodo', 'IOTYROSINE', 'NSC 210787', 'bmse000337', 'Lopac0_000673', '3-IODOTYROSINE [MI]', '4-Hydroxy-3-iodophenylalanine', 'SCHEMBL159412', '3-Iodo-L-tyrosine (I-Tyr)', 'CHEMBL479789', 'cid_439744', 'DTXSID1075353', 'BDBM37633', '4-Hydroxy-3-iodophenylalanine #', 'HMS3262G07', 'Tox21_500673', 'S(-)-3-Iodo-4-hydroxyphenylalanine', 's6044', 'H-Tyr(3-l)-OH 3-Iodo-L-tyrosine', 'AKOS015919312', 'AC-7495', 'AM83577', 'CCG-204759', 'CS-W008452', 'DB01758', 'HY-W008452', 'LP00673', 'SDCCGSBI-0050652.P002', 'NCGC00022269-03', 'NCGC00022269-04', 'NCGC00022269-05', 'NCGC00022269-06', 'NCGC00261358-01', 'AS-18515', '3-Iodo-L-tyrosine, >=99.0% (HPLC)', 'EU-0100673', 'I0075', 'NS00015014', 'C02515', 'I 8250', 'I-7700', 'M06129', 'EN300-6495864', 'Q410703', 'SR-01000075606', 'SR-01000075606-1', '(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoate', 'Z1269198907', '(2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic acid', '(2S)-2-azanyl-3-(3-iodanyl-4-oxidanyl-phenyl)propanoic acid', '1E933C28-2631-4076-821D-3F47E9A1B023', 'ACT02993', '3-Iodo-L-tyrosine', 'H-Tyr(3-I)-OH', '70-78-0']	306.970541	0.4340799999999998	both	mcebio	pluskal_mce_1D3_J22_id
LKDRXBCSQODPBY-VRPWFDPXSA-N	LKDRXBCSQODPBY	OCC1(O)OCC(O)C(O)C1O	OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	D-Arabino-Hex-2-ulo-Pyranose	['D-Arabino-Hex-2-ulo-Pyranose', 'D-Fru', 'D-Fructopyranose', 'D-Fructopyranoside', 'D-Fructose', 'Fru', 'Fructopyranose', 'Fructopyranoside', 'Fructose', 'CHEBI:37714', 'fructosteril', 'laevoral', 'laevosan', 'levugen', 'UNII-R73GS1TJE0', 'HSDB 526', 'Fruchtzucker', 'Fruktose', 'Laevulose', 'Levolose', 'BRN 1423189', 'arabino-hex-2-ulose', '[14C]-Fructose', '4-01-00-04402 (Beilstein Handbook Reference)', 'SCHEMBL239448', '(3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol', 'CHEMBL2325229', 'CHEBI:15824', 'CHEBI:28757', 'LKDRXBCSQODPBY-VRPWFDPXSA-N', 'AKOS004910390', 'F0317', 'C05003', 'TOPIRAMATE IMPURITY, FRUCTOSE-(USP IMPURITY)', 'Q27117234', 'EB37038E-44A6-4AF7-B0D8-47A315AD2F74', 'FRUCTOSE (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', '(3S,4R,5R)-2-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', 'C6H12O6', '6347-01-9', 'WURCS=2.0/1,1,0/[ha122h-2x_2-6]/1/', '57-48-7', 'D(-\u200b)\u200b-\u200bFructose', 'D-Arabino-Hex-2-ulo-Pyranose', 'D-Fructose', '57-48-7']	180.063388	-3.2198	missing	mcebio	pluskal_mce_1D3_J22_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Citric acid bp', 'Citric acid,hydrous', 'Citric acid, hydrous', 'INS NO.330', 'INS-330', '10402-15-0', 'E-330', 'Citric acid-[13C6]', 'Citric Acid (Anhydrous)', 'citric acid (Fragrance Grade)', 'Citric Acid (Industrial Grade)', 'BBL002530', 'STK286098', '6100-05-6', 'Hydroxycitric acid (tripotassium hydrate)', 'Potassium citrate monohydrate', 'Tripotassium citrate monohydrate', 'UROCIT-K', 'K-cit-v', 'Kalii citras', 'Potassium citrate tribasic monohydrate', 'MFCD00150442', 'EE90ONI6FF', 'Potassium citrate (monohydrate)', 'Potassium 2-hydroxypropane-1,2,3-tricarboxylate hydrate', 'Potassium citrate (USP)', 'Potassium citrate [USP]', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tripotassium salt, monohydrate', 'INS NO.332(II)', 'INS-332(II)', 'E-332(II)', 'NSC-760107', 'C6H7K3O8', 'CCRIS 6543', 'Urocit-K (TN)', 'potassium citrate.H2O', 'Citric acid, tripotassium salt, monohydrate', 'UNII-EE90ONI6FF', 'Potassium Citrate, granular', 'POTASSIUM CITRATE [II]', 'POTASSIUM CITRATE [FCC]', 'CHEMBL3989822', 'DTXSID8042501', 'POTASSIUM CITRATE [INCI]', 'CHEBI:64746', 'POTASSIUM CITRATE [VANDF]', 'POTASSIUM CITRATE [USP-RS]', 'POTASSIUM CITRATE [WHO-IP]', 'Tripotassium 2-hydroxy-1,2,3-propanetricarboxylate monohydrate', 'KALII CITRAS [WHO-IP LATIN]', 'Citric acid potassium salt monohydrate', 'POTASSIUM CITRATE, MONOHYDRATE', 'POTASSIUM CITRATE [GREEN BOOK]', 'NSC 760107', 'POTASSIUM CITRATE [ORANGE BOOK]', 'POTASSIUM CITRATE [EP MONOGRAPH]', 'POTASSIUM CITRATE [USP MONOGRAPH]', 'POTASSIUM CITRATE MONOHYDRATE [MI]', 'POTASSIUM CITRATE MONOHYDRATE [MART.]', 'POTASSIUM CITRATE MONOHYDRATE [WHO-DD]', 'D05578', 'Q27133400', 'ADV-7103 COMPONENT POTASSIUM CITRATE MONOHYDRATE', 'ADV7103 COMPONENT POTASSIUM CITRATE MONOHYDRATE', 'Potassium citrate tribasic monohydrate, puriss., 99.5%', 'Potassium citrate tribasic monohydrate, cell culture tested', 'Potassium citrate tribasic monohydrate, >=98% (GC/titration)', 'Potassium citrate tribasic monohydrate, purum p.a., >=99.0% (NT)', 'Potassium citrate tribasic monohydrate, SAJ special grade, >=99.0%', 'Potassium citrate tribasic monohydrate, tested according to Ph.Eur.', 'tripotassium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/1)', 'Potassium citrate tribasic monohydrate, meets USP testing specifications', 'Potassium citrate tribasic monohydrate, Vetec(TM) reagent grade, 98%', 'Potassium citrate, United States Pharmacopeia (USP) Reference Standard', 'Potassium citrate tribasic monohydrate, meets analytical specification of Ph. Eur., BP, FCC, E332, 99-100.5% (calc with ref. to anhyd. subst.)', 'citric acid', 'Hydroxycitric acid (tripotassium hydrate)', '6100-05-6']	192.027003	-1.2484999999999995	negative	mcebio	pluskal_mce_1D3_J22_id
SYKYBMOFPMXDRQ-ZFDCCPEWSA-N	SYKYBMOFPMXDRQ	OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	Thiodigalactoside	"['Thiodigalactoside', '51555-87-4', 'CHEMBL52011', '80441-61-8', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-3,4,5-triol', ""(2R,2'R,3R,3'R,4S,4'S,5R,5'R,6S,6'S)-6,6'-Thiobis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)"", '(2R,3R,4S,5R)-2-(Hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-3,4,5-triol', '(2R,3R,4S,5R)-2-(HYDROXYMETHYL)-6-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]SULFANYL}OXANE-3,4,5-TRIOL', 'Galsgal', 'Tdg cpd', '3oyw', 'GBTGP', '1lt5', '4jc1', 'starbld0016696', 'SCHEMBL5520730', 'BDBM50077225', 'AKOS037645087', 'DB04396', 'Galactopyranosyl-1-thiogalactopyranoside', 'AS-56930', 'Galactosyl-beta-D-thiogalactosylpyranoside', 'Galactosyl-1-thio-beta-D-galactopyranoside', 'HY-130208', 'CS-0105756', 'NS00070894', 'beta-D-Galactopyranoside, D-galactosyl 1-thio-', 'G12152', 'Galactopyranosyl 1-thio-beta-D-galactopyranoside', 'beta-d-galactopyranosyl 1-thio-beta-d-galactopyranoside', '(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]thio}tetrahydro-2H-pyran-3,4,5-triol', 'Galbeta1-S-1betaGal', 'D-Galactopyranosyl |A-D-thiogalactopyranoside, 98%', 'WURCS=2.0/1,2,1/[a2112h-1b_1-5]/1-1/a1-b1*S*', 'TDG', 'Thiodigalactoside', 'Thiodigalactoside', '51555-87-4']"	358.093368	-4.680599999999995	missing	mcebio	pluskal_mce_1D3_J22_id
COLNVLDHVKWLRT-QMMMGPOBSA-N	COLNVLDHVKWLRT	NC(Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)O	L-phenylalanine	['L-phenylalanine', 'phenylalanine', '63-91-2', '3-Phenyl-L-alanine', '(S)-2-Amino-3-phenylpropanoic acid', '(2S)-2-amino-3-phenylpropanoic acid', '(S)-Phenylalanine', '(L)-Phenylalanine', '3-Phenylalanine', '(S)-2-Amino-3-phenylpropionic acid', 'beta-Phenyl-L-alanine', 'Antibiotic FN 1636', 'H-Phe-OH', 'L-Alanine, phenyl-', 'Alanine, 3-phenyl-', 'L-Antibiotic FN 1636', 'fenilalanina', 'Phenylalaninum', '(S)-alpha-Amino-beta-phenylpropionic acid', 'L-Alanine, 3-phenyl-', '(S)-(-)-Phenylalanine', 'FEMA No. 3585', 'Phenylalanine (VAN)', 'beta-Phenylalnine, (-)-', 'Fenilalanina [Spanish]', 'Phenylalaninum [Latin]', '(S)-alpha-Aminohydrocinnamic acid', 'Alanine, phenyl-, L-', 'endophenyl', 'phenylalanin', '(S)-alpha-Amino-benzenepropanoic acid', 'Phenylalanine, L-', 'HSDB 1825', 'Hydrocinnamic acid, alpha-amino-', 'phe', '2-Amino-3-phenylpropionic acid, L-', 'NSC 79477', 'Phenylalamine', 'Phenylalanine [USAN:INN:JAN]', 'alpha-Aminohydrocinnamic acid, L-', 'alpha-Amino-beta-phenylpropionic acid, L-', 'Benzenepropanoic acid, alpha-amino-, (S)-', 'EINECS 200-568-1', 'alpha-Aminohydrocinnamic acid', '(-)-phenylalanine', 'L-Phe', 'laevo-phenyl alanine', 'UNII-47E5O17Y3R', 'CCRIS 4254', 'L-PHENYLALININE', 'CHEBI:17295', '47E5O17Y3R', '(-)-beta-Phenylalanine', 'MFCD00064227', 'NSC-79477', '67675-33-6', 'CHEMBL301523', 'DTXSID4040763', 'Phenylalanine [USAN:USP:INN:JAN]', 'Phenylalaninum (Latin)', 'PHENYLALANINE (II)', 'PHENYLALANINE [II]', '2S-alpha-phenylalanine', 'PHENYLALANINE (MART.)', 'PHENYLALANINE [MART.]', 'Phenylalanine (L-Phenylalanine)', 'Alanine, phenyl-', 'PHENYLALANINE (EP MONOGRAPH)', 'PHENYLALANINE [EP MONOGRAPH]', 'Phenylalanine (USAN:USP:INN:JAN)', 'PHENYLALANINE (USP MONOGRAPH)', 'PHENYLALANINE [USP MONOGRAPH]', '.beta.-Phenylalanine', 'Phenyl-.alpha.-alanine', 'L-.beta.-Phenylalanine', '.beta.-Phenyl-L-alanine', '(-)-.beta.-Phenylalanine', '.alpha.-Aminohydrocinnamic acid', '.beta.-Phenyl-.alpha.-alanine', 'Phenylalanine (USP/INN)', 'L-phenylaniline', 'Hydrocinnamic acid, .alpha.-amino-', '1-phenylalanine', '.beta.-Phenyl-.alpha.-alanine, l-', 'L-phenyl Alanine', 'PheOH', '1usi', 'NCI9959', '.alpha.-Amino-.beta.-phenylpropionic acid', 'Phenylalanine1532', 'racemic phenylalanine', 'Phenylalanine Phenolic', '1f2p', 'alpha-Aminohydrocinnamate', 'L-Phenylalanine, 99%', 'beta-Phenyl-alpha-alanine', 'L-Phenylalanine (JP17)', 'PHENYLALANINE [MI]', 'bmse000045', 'bmse000900', 'bmse000921', 'bmse001016', 'PHENYLALANINE [INN]', 'SCHEMBL8119', 'NCIStruc1_000204', 'NCIStruc2_000248', 'PHENYLALANINE [HSDB]', 'PHENYLALANINE [INCI]', 'PHENYLALANINE [USAN]', 'PHENYLALANINE [VANDF]', '(S)-alpha-Aminohydrocinnamate', 'L-Phenylalanine (H-Phe-OH)', 'L-PHENYLALANINE [FCC]', 'L-PHENYLALANINE [JAN]', 'L-2-Amino-3-phenylpropionate', 'L-PHENYLALANINE [FHFI]', 'L-Phenylalanine, 99%, FCC', 'PHENYLALANINE [WHO-DD]', 'GTPL3313', '(S)-alpha-Aminobenzenepropanoate', 'DTXCID2020763', '(S)-2-amino-3-phenylpropanoate', 'BDBM18073', '(S)-2-Amino-3-phenylpropionate', '1F9436B3-8B0D-4AC6-A004-4249B0BDA436', 'L-PHENYLALANINE [USP-RS]', 'L-Phenylalanine non-animal source', '(S)-alpha-Amino-benzenepropanoate', 'L-2-Amino-3-phenylpropionic acid', '30394-07-1', 'HY-N0215', 'L-2-amino-3-phenyl-propionic acid', '(S)-alpha-Aminobenzenepropanoic acid', 'AC8117', 'CCG-37572', 'NCGC00013103', 'L-[2,3,4,5,6-3H]phenylalanine', '(S)-alpha-Amino-beta-phenylpropionate', 'AKOS010373257', 'AKOS015853585', '(S)-.alpha.-Aminobenzenepropanoic acid', 'DB00120', 'L-Phenylalanine, Vetec(TM), 98.5%', 'L-Phenylalanine, reagent grade, >=98%', 'LEUCINE IMPURITY C [EP IMPURITY]', 'NCGC00013103-02', 'NCGC00013103-03', 'NCGC00013103-04', 'NCGC00013103-05', 'NCGC00095047-01', 'NCGC00095047-02', 'NCGC00095047-03', 'NCGC00095047-04', 'AC-22417', 'AS-14129', 'BP-20538', 'TYROSINE IMPURITY A [EP IMPURITY]', 'IS_PHENYLALANINE-2,3,4,5,6-D5', 'L-Phenylalanine, 99%, natural, FCC, FG', 'AM20060774', 'NATEGLINIDE IMPURITY D [EP IMPURITY]', 'NS00068215', 'P0134', 'Benzenepropanoic acid, .alpha.-amino-, (S)-', 'EN300-52626', 'L-Phenylalanine, BioUltra, >=99.0% (NT)', 'A20654', 'C00079', 'D00021', 'M02961', 'L-Phenylalanine, SAJ special grade, >=99.0%', 'Q170545', 'L-.ALPHA.-AMINO-.BETA.-PHENYLPROPIONIC ACID', 'L-Phenylalanine, Vetec(TM) reagent grade, >=98%', 'Q-201326', 'L-Phenylalanine, Cell Culture Reagent (H-L-Phe-OH)', 'LYSINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'F0001-2360', 'Z756430566', 'L-Phenylalanine, certified reference material, TraceCERT(R)', 'Phenylalanine, European Pharmacopoeia (EP) Reference Standard', '3-(2-AMINOETHYL)-1,3-THIAZOLIDINE-2,4-DIONEHYDROCHLORIDE', 'L-Phenylalanine, United States Pharmacopeia (USP) Reference Standard', 'L(-)-phenylalanine; Beta-phenylalanine;Dl-2-amino-3-phenylpropanoic acid;', 'L-Phenylalanine, analytical standard, for Nitrogen Determination According to Kjeldahl Method', 'L-Phenylalanine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Phenylalanine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'DB-029978', 'L-phenylalanine', 'L-Phenylalanine', '63-91-2']	165.078979	0.58629	positive	mcebio	pluskal_mce_1D3_J22_id
RGHNJXZEOKUKBD-SQOUGZDYSA-N	RGHNJXZEOKUKBD	O=C(O)C(O)C(O)C(O)C(O)CO	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	gluconic acid	['gluconic acid', 'D-gluconic acid', '526-95-4', 'dextronic acid', 'maltonic acid', 'Glycogenic acid', '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid', 'Glosanto', 'Pentahydroxycaproic acid', 'gluconate', 'Gluconic acid, D-', 'D-Gluco-hexonic acid', 'Glyconic acid', 'Gluconic acid (VAN)', '133-42-6', 'HSDB 487', 'D-Gluconsaeure', 'D-Glukonsaeure', 'BRN 1726055', 'EINECS 208-401-4', 'UNII-R4R8J0Q44B', 'NSC 77381', 'R4R8J0Q44B', 'DTXSID8027169', 'CHEBI:33198', '2,3,4,5,6-Pentahydroxyhexanoic acid', 'GLUCONAL GA-50', 'Hexonic acid', 'DTXCID307169', 'INS NO.574', 'DTXSID8042000', 'INS-574', 'EC 208-401-4', '4-03-00-01255 (Beilstein Handbook Reference)', 'Dextronate', 'Glycogenate', 'Glyconate', 'Maltonate', 'NSC-77381', '157663-13-3', 'E-574', '124423-64-9', 'GCO', 'GLUCONIC ACID (MART.)', 'GLUCONIC ACID [MART.]', 'AMMONIUM GLUCONATE', '2,3,4,5,6-pentahydroxyhexanoate', '19222-41-4', 'NSC77381', 'sodium-gluconate', 'ketogluconic acid', 'D-?Gluconic acid', 'Pentahydroxycaproate', 'SCHEMBL971', 'bmse000084', 'GLUCONIC ACID [MI]', 'Pesticide Code: 000104', 'GLUCONIC ACID [HSDB]', 'GLUCONIC ACID [INCI]', 'GLUCONIC ACID [VANDF]', 'CHEMBL464345', 'D-Gluconic acid 50% in water', 'GLUCONIC ACID [WHO-DD]', 'CHEBI:24266', 'RGHNJXZEOKUKBD-SQOUGZDYSA-N', 'DTXCID201012074', 'D-Gluconic Acid (50% in Water)', 'GluconicAcid(containsGluconolactone)', 'HY-Y0569', '2,3,4,5,6-pentahydroxy-hexanoate', 'Tox21_202745', 'MFCD00004240', 's3595', '2,3,4,5,6-Pentahydroxycaproic acid', 'AKOS015895892', 'DB13180', '2,3,4,5,6-pentahydroxy-hexanoic acid', 'Gluconic Acid (contains Gluconolactone)', 'NCGC00260293-01', 'CAS-526-95-4', 'E574', 'CS-0015343', 'G0036', 'NS00008847', '2,3,4,5,6-Pentahydroxycaproic acid solution', 'C00257', 'D70789', 'EN300-7392806', 'Q407569', 'W-109086', '6E52B5FC-5676-4139-977A-4D643EDDB159', 'D-Gluconic acid - 45-50% in water', 'WURCS=2.0/1,1,0/[A2122h]/1/', '527-07-1', 'Gluconate (sodium)', 'SODIUM GLUCONATE', 'Sodium D-gluconate', 'D-Gluconic acid, monosodium salt', 'D-Gluconic acid sodium salt', 'Monosodium gluconate', 'Gluconic acid sodium salt', 'gluconate sodium', 'D-Gluconate sodium salt', 'Monosodium D-gluconate', 'D-Gluconic acid, sodium salt (1:1)', '14906-97-9', 'Gluconic acid, monosodium salt, D-', 'sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate', 'Sodium gluconate [USP]', 'DTXSID7027170', 'CHEBI:84997', 'R6Q3791S76', 'sodium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate', 'NCGC00164076-01', 'Glonsen', 'Sodium gluconate (USP)', 'Gluconic acid, sodium salt', 'C6H11NaO7', 'Pasexon 100T', 'D-Gluconic acid, sodium salt', 'D-Gluconic acid sodium salt;Sodium D-gluconate;D-Gluconate sodium salt', 'Gluconato di sodio', 'Gluconato di sodio [Italian]', 'NSC-759599', 'EINECS 208-407-7', 'UNII-R6Q3791S76', '2,3,4,5,6-Pentahydroxycaproic acid sodium salt', 'EINECS 238-976-7', 'gluconic acid sodium', 'MFCD00064210', 'D-Gluconic acid, sodium salt (1:?)', 'Sodium Gluconate ,(S)', 'SCHEMBL23640', 'SODIUM GLUCONATE [II]', 'SODIUM GLUCONATE [FCC]', 'DTXCID007170', 'SODIUM GLUCONATE [INCI]', 'CHEMBL1200919', 'SODIUM GLUCONATE [VANDF]', 'HY-B1092A', 'SODIUM GLUCONATE [MART.]', 'GLUCONATE SODIUM [WHO-DD]', 'Tox21_112081', 's4174', 'AKOS015899031', 'AKOS015951225', 'SODIUM GLUCONATE [ORANGE BOOK]', 'CCG-229938', 'CS-4777', 'GLUCONIC ACID SODIUM SALT [MI]', 'NSC 759599', 'SODIUM GLUCONATE [USP MONOGRAPH]', 'AS-11680', 'CAS-527-07-1', 'G0041', 'D05862', 'A829211', 'Q264552', 'W-110397', 'D-Gluconic acid sodium salt; Sodium D-gluconate; D-Gluconate sodium salt', 'gluconic acid', 'Gluconate (sodium)', '527-07-1']	196.058303	-3.4931000000000005	negative	mcebio	pluskal_mce_1D3_J23_id
HXEACLLIILLPRG-YFKPBYRVSA-N	HXEACLLIILLPRG	O=C(O)C1CCCCN1	O=C(O)[C@@H]1CCCCN1	l-Pipecolic acid	['l-Pipecolic acid', '3105-95-1', '(S)-Piperidine-2-carboxylic acid', 'L-Homoproline', 'L-Pipecolinic acid', 'l(-)-pipecolinic acid', '(2S)-piperidine-2-carboxylic acid', '2-Piperidinecarboxylic acid, (2S)-', 'L-pipecolate', 'h-hopro-oh', 'L-(-)-Pipecolinic acid', 'L-(-)-pipecolic acid', 'Pipecolic acid, (-)-', '(l)-pipecolic acid', '(S)-pipecolic acid', '(-)-Pipecolic acid', 'l-piperidine-2-carboxylic acid', '(S)-(-)-2-Piperidinecarboxylic acid', '(S)-Pipecolinic acid', '(S)-(-)-pipecolic acid', 'CHEBI:30913', '69374CKB33', '(S)-pipecolate', 'Pipecolic acid, L-(-)-', 'MFCD00005981', '(S)-2-Piperidinecarboxylic acid', 'EINECS 221-462-1', 'L-Pipecolinate', 'h-homopro-oh', 'NSC-93089', 'UNII-69374CKB33', '(S)-Pipecolinate', '(-)-Pipecolate', 'YCP', 'NSC 93089', 'L-(-)-Pipecolate', '(l)-pipecolinic acid', '(S)-(-)-Pipecolate', 'bmse000237', 'L-Piperidine-2-carboxylate', '(S)-2-Piperidinecarboxylate', 'SCHEMBL40185', '(-)-PIPECOLINIC ACID', '(S)-piperidine-2-carboxylate', '2(S)-Piperidinecarboxylic acid', 'CHEMBL322883', 'S)-2-Piperidinecarboxylic acid', '(S)-Piperidine-2-carboxylicacid', 'DTXSID401035840', '(S)-(-)-2-Piperidinecarboxylate', '(S)-Piperidine-2-carboxylic acid;', 'PIPECOLIC ACID L-FORM [MI]', '(S)(-)-2-piperidinecarboxylic acid', 'L-Pipecolic acid, 99% (titration)', 's6302', 'AKOS005258385', 'CS-W013450', 'HY-W012734', 'Piperidine-2-carboxylic acid;H-HoPro-OH', 'AM803674', 'DS-13286', 'L-Pipecolic acid, Proline homolog., 99%', 'A5640', 'NS00074200', 'P1404', 'EN300-66085', 'C00408', 'L-Pipecolic acid, puriss., >=99.0% (NT)', 'Q-103016', 'Q27104171', '7C6A2DED-5E15-4DFB-BF48-F9D231169779', 'Z1033300646', '(-)-l-pipecolinic acid', '(-)-(S)-pipecolic acid', 'l-homopro', 's-(-)-pipecolinic acid', '(2s)-(-)-pipecolinic acid', 's-piperidine-2-carboxylic acid', 'ACT07825', 'l-Pipecolic acid', 'H-HoPro-OH', '3105-95-1']	129.078979	0.2131000000000001	positive	mcebio	pluskal_mce_1D3_J23_id
ZNOVTXRBGFNYRX-STQMWFEESA-N	ZNOVTXRBGFNYRX	CN1c2c(NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)[nH]c(N)nc2=O	CN1c2c(NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[nH]c(N)nc2=O	31690-09-2	"['31690-09-2', 'Levomefolic acid', 'Levomefolinic acid', 'LMSR', 'LEVOMEFOLATE', 'L-methylfolate', 'Levomefolicacid', '5-Methyltetrahydrofolate', 'L-5-Methyltetrahydrofolate', 'L-5-MTHF', '(6S)-5-methyltetrahydrofolate', '5- methyltetrahydrofolate', '(S)-2-(4-((((S)-2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid', '8S95DH25XC', '(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid', 'CHEBI:15641', '(6s)-5-methyltetrahydrofolic acid', '5-methyl-(6s)-tetrahydrofolic acid', '[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate', 'N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid', 'Metafolin (TN)', 'N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID', '5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID', '134-35-0', '(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid', 'N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid', 'N-[4-[[[(6S)-2-Amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-L-glutamic acid', 'THH', 'Levomefolic acid [USAN]', 'Levomefolinic acid [USAN]', 'UNII-8S95DH25XC', 'L-5-Methyltetrahydrofolic acid', '5-Methyltetrahydropteroyl monoglutamate', 'LEVOMEFOLATE [VANDF]', 'SCHEMBL79586', 'Levomefolic acid (USAN/INN)', 'Levomefolic acid [USAN:INN]', 'L-METHYLFOLATE [VANDF]', 'LEVOMEFOLIC ACID [INN]', 'CHEMBL1231574', 'SCHEMBL12704423', '(6S)-5-MTHF', '(See also L375720)""""', 'DTXSID00185583', 'CHEBI:136009', 'LEVOMEFOLIC ACID [WHO-DD]', 'AMY39069', 'N-[4-[[[(6S)-2-Amino-5-methyl-1,4,5,6,7,8-hexahydro-4-oxopteridine-6-yl]methyl]amino]benzoyl]-L-glutamic acid', 'BDBM50391007', 'MFCD00870135', 's6909', 'AKOS025402272', 'AC-7460', 'AS-0793', 'CS-1067', 'DB11256', 'NCGC00378841-01', 'NCGC00485934-01', 'HY-14781', 'L-Glutamic acid, N-(4-(((2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, (S)-', 'L0335', '(6s)-5-methyl-5,6,7,8-tetrahydrofolic acid', 'C00440', 'D09353', '(6S)-5-METHYLTETRAHYDROFOLATE [WHO-DD]', 'EN300-19768229', 'Q192553', 'J-018513', 'Levomefolic acid 100 microg/mL in Acetonitrile:Water', '(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid', '(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioicacid', '(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid', 'L-GLUTAMIC ACID, N-(4-((((6S)-2-AMINO-3,4,5,6,7,8-HEXAHYDRO-5-METHYL-4-OXO-6- PTERIDINYL)METHYL)AMINO)BENZOYL)-', 'L-Glutamic acid, N-[4-[[(2-amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-', 'N-(4-((((6S)-2-AMINO-5-METHYL-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDIN-6- YL)METHYL)AMINO)BENZOYL)-L-GLUTAMIC ACID', 'N-(4-((((6S)-2-Amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamic acid', '5-MTHF', '31690-09-2', 'Levomefolic acid', '31690-09-2']"	459.186632	-0.9349599999999972	missing	mcebio	pluskal_mce_1D3_J23_id
ZTVZLYBCZNMWCF-UHFFFAOYSA-N	ZTVZLYBCZNMWCF	NC(CCSSCCC(N)C(=O)O)C(=O)O	NC(CCSSCCC(N)C(=O)O)C(=O)O	DL-Homocystine	"['DL-Homocystine', '462-10-2', 'HOMOCYSTINE', '870-93-9', ""4,4'-disulfanediylbis(2-aminobutanoic acid)"", '2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid', ""4,4'-Dithiobis(2-aminobutyric acid)"", ""Butanoic acid, 4,4'-dithiobis[2-amino-"", 'CHEBI:17485', 'L-HoMocystine-d8', 'NSC11337', 'MFCD00063095', 'NSC226570', ""4,4'-Dithiobis[2-aminobutyric acid]"", ""4,4'-disulfanediylbis(2-ammoniobutanoate)"", 'C8H16N2O4S2', ""Butyric acid,4'-dithiobis[2-amino-"", ""Butanoic acid,4'-dithiobis[2-amino-"", 'NSC 11337', ""DL-HOMOCYSTINE (3,3,3',3',4,4,4',4'-D8)"", 'NSC 226570', ""Butanoic acid, 4,4'-dithiobis(2-amino-"", 'MFCD00069587', ""Butanoic acid, 4,4'-dithiobis[2-amino-, (2R,2'R)-rel-"", 'homocystin', 'MFCD00020391', 'NSC-11337', 'NSC-43122', 'NSC-226570', '(RS)-Homocystine', 'EINECS 207-323-8', ""4,4'-Dithiobis"", 'OCTAFLUOROADIPICACID', 'S-(((R)-3-amino-3-carboxypropyl)thio)-L-homocysteine', 'SCHEMBL224295', 'CHEMBL212056', 'DTXSID90861945', 'AMY25800', 'HY-W009390A', 'NSC43122', 'NSC206271', ""4,4'-Dithiobis(2-aminobutyric) acid"", 'AKOS009157442', 'DS-9173', ""Butyric acid, 4,4'-dithiobis(2-amino-"", 'SY026490', 'SY112616', ""4,4'-disulfanediylbis(2-aminobutanoicacid)"", ""Butanoic acid, 4,4'-dithiobis(2-amino)-"", ""Butyric acid,4'-dithiobis[2-amino-, DL-"", 'CS-0031479', 'H0160', ""meso-4,4'-Dithio-bis(2-aminobutanoic acid)"", 'NS00014871', 'NS00074174', 'EN300-52797', 'C20788', 'H-3000', 'A827010', 'A841949', ""4 pound not4'-Disulfanediylbis(2-aminobutanoic acid)"", 'Q58879461', 'Z759968104', '3C9F56DF-A143-4F06-81E2-50796E255EEB', ""Butanoic acid,4'-dithiobis[2-amino-, (R*,R*)-(.+-.)-"", ""Butanoic acid, 4,4'-dithiobis(2-amino-, (R*,R*)-(.+-.)-"", '2-amino-4-[(3-amino-4-hydroxy-4-oxo-butyl)disulfanyl]butanoic acid', '4,4 inverted exclamation mark -Disulfanediylbis(2-aminobutanoic Acid)', '3-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethylsulfanyl]-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;DL-Homocystine', ""L-4,4'-dithio-bis(2-aminobutanoic acid)"", '(H-Homocys-OH)', 'FT-0625472', 'FT-0627631', 'FT-0650690', 'FT-0770473', 'DL-Homocystine', 'DL-Homocystine', '870-93-9']"	268.055149	-0.0282000000000001	negative	mcebio	pluskal_mce_1D3_J23_id
MIJPAVRNWPDMOR-ZAFYKAAXSA-N	MIJPAVRNWPDMOR	O=C1OC(C(O)CO)C(O)=C1OP(=O)(O)O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)O	L-Ascorbic acid 2-phosphate	['L-Ascorbic acid 2-phosphate', '23313-12-4', 'Ascorbyl-2-phosphate', 'Ascorbate-2-phosphate', 'Ascorbyl-2-monophosphate', 'Ascorbyl monophosphate', 'ascorbic acid 2-phosphate', 'L-Ascorbate-2-Phosphate', '109620-90-8', 'L-ascorbyl-2-phosphate', 'VKX4PM7299', '2-phospho-L-ascorbic acid', '[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate', 'L-Ascorbic acid 2-monophosphate tri-cyclohexylammonium salt', 'Sodium L-Ascorbyl-2-Phosphate', 'L-Ascorbic acid, 2-(dihydrogen phosphate)', 'VITAMINCPHOSPHATE', 'L-Ascorbic acid 2-(dihydrogen phosphate)', 'L-ascorbyl-2-monophosphate', 'UNII-VKX4PM7299', 'SCHEMBL34770', 'ascorbic acid 2-monophosphate', '2-O-phosphono-L-ascorbic acid', 'CHEMBL1161237', 'CHEMBL1963242', 'DTXSID00945987', 'CHEBI:167162', 'AKOS015893085', 'AKOS015918227', '2-O-phosphonohex-1-enofuranos-3-ulose', 'L-ASCORBYL-2-PHOSPHATE [WHO-DD]', 'HY-103701', 'CS-0033168', 'L-ASCORBIC ACID 2-PHOSPHORIC ACID ESTER', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl dihydrogen phosphate', 'L-Ascorbic acid-2-phosphate sodium', '66170-10-3', '2-Phospho-L-ascorbic acid (trisodium)', 'Sodium L-ascorbic acid 2-phosphate', 'L-Ascorbic acid 2-phosphate (trisodium)', 'VCP-NA', 'CHEBI:81687', 's5115', 'C18341', 'L-Ascorbic acid 2-phosphate', '2-Phospho-L-ascorbic acid (trisodium)', '66170-10-3']	255.998418	-1.8561	both	mcebio	pluskal_mce_1D3_J23_id
UNFWWIHTNXNPBV-WXKVUWSESA-N	UNFWWIHTNXNPBV	CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	Spectinomycin	"['Spectinomycin', 'actinospectacin', '1695-77-8', 'Espectinomicina', 'Trobicin', 'Antibiotic 2233wp', 'Spectam', 'Togamycin', 'Spectinomycine', 'Spectinomycinum', 'Spectinomicina [Italian]', 'Actinospectacina [Italian]', 'Prospec', 'Adspec', 'Spectinomycin hydrochloride', 'Spectinomycine [INN-French]', 'Spectinomycinum [INN-Latin]', 'Espectinomicina [INN-Spanish]', 'M-141', 'Spectinomycin dihydrochloride', '93AKI1U6QF', 'CHEBI:9215', 'SCM', 'CHX-3101', 'Spectinomycin (INN)', 'Actinospectacina', 'SPECTINOMYCIN [INN]', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one', '4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-', '4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'M 141', 'U 18409', '22189-32-8', 'Spectinomycin [INN:BAN]', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one', '4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'U 18409 E', 'XK 43-1', 'U-18409E', 'EINECS 216-911-3', 'UNII-93AKI1U6QF', 'Spectinomycin HCl/ Sulphate', 'BRN 2171701', 'SR-05000001868', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-3,5a,6,7,8,9,9a,10a-octahydro-2H-benzo[[?]]pyrano[[?]][1,4]dioxin-4-one', 'Prospec (TN)', 'Adspec (TN)', 'SPCM', 'NSC132679', 'NSC248616', 'Spectrum_000954', 'Prestwick0_000804', 'Prestwick1_000804', 'Prestwick2_000804', 'Prestwick3_000804', 'Spectrum2_001315', 'Spectrum3_000898', 'Spectrum4_000993', 'Spectrum5_001407', 'SPECTINOMYCIN [MI]', 'SCHEMBL3533', 'CHEMBL1167', 'BSPBio_000667', 'KBioGR_001425', 'KBioSS_001434', 'SPECTINOMYCIN [VANDF]', 'DivK1c_000137', 'SPECTINOMYCIN [MART.]', 'SPBio_001409', 'SPBio_002588', 'SPECTINOMYCIN [WHO-DD]', 'BPBio1_000735', 'Actinospectacin; Antibiotic 2233wp; Espectinomicina;Togamycin; Trobicin', 'DTXSID9023592', 'GTPL11127', 'KBio1_000137', 'KBio2_001434', 'KBio2_004002', 'KBio2_006570', 'KBio3_001816', 'NINDS_000137', 'HMS2089C03', 'SPECTINOMYCIN [GREEN BOOK]', 'HY-B1828', 'AKOS015961272', 'CCG-208273', 'DB00919', 'IDI1_000137', 'SMP1_000276', 'NCGC00017354-02', 'NCGC00017354-03', 'NCGC00017354-04', 'NCGC00142531-01', 'NCGC00142531-02', 'AC-13570', 'NCI60_000023', 'SBI-0051514.P003', 'CS-0013897', 'C02078', 'D08526', 'U18409', 'AB00642548-10', 'AB00642548-11', 'AB00642548_12', 'AB00642548_13', 'A878657', 'Q416154', 'U-18409', 'ACTINOSPECTACIN; ESPECTINOMICINA; CHX-3101', 'SR-05000001868-4', 'ETHYL2-ANILINO-4-CHLORO-5-FORMYL-3-THIOPHENECARBOXYLATE', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one', '(2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)octahydro-2h-benzo[b]pyrano[2,3-e][1,4]dioxin-4(3h)-one', '(2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE', '21736-83-4', 'Spectinomycin (dihydrochloride)', 'Spectinomycin HCl', 'Spectinomycin hydrochloride anhydrous', 'Spectinomycin 2HCl', 'CHEBI:9216', 'DTXSID9045429', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-benzo[b]pyrano[2,3-e][1,4]dioxin-4-one dihydrochloride', 'DTXCID7025429', '296JEI210Z', 'NSC-248616', 'Spectinomycin (hydrochloride hydrate)', 'Spectinomycin diHCl', 'Prestwick_106', 'Spectinomycin (dihydrochloride pentahydrate)', '4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,dihydrochloride, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'NCGC00016754-01', 'CAS-21736-83-4', 'SCHEMBL184452', 'SPECTRUM1500538', 'CHEMBL3184600', 'HMS1570B09', 'HMS1920P22', 'HY-B0438', 'Tox21_110592', 'CCG-39253', 's2510', 'Tox21_110592_1', 'NCGC00017354-07', 'AS-75254', 'SPECTINOMYCIN HYDROCHLORIDE [WHO-DD]', 'S0584', 'EN300-74585', 'D78306', 'A878943', 'SR-05000001868-3', 'SR-05000001868-5', 'W-107526', 'Q27108317', 'Spectinomycin hydrochloride, Antibiotic for Culture Media Use Only', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0(3),?]tetradecan-7-one dihydrochloride', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0,3,8]tetradecan-7-one dihydrochloride', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;dihydrochloride', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride', ""(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium dichloride"", '(2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE DIHYDROCHLORIDE', '4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, DIHYDROCHLORIDE', '4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, HYDROCHLORIDE, (1:2), (2R,4AR,5AR,6S,7S,8R,9S,9AR,10AS)-', 'Spectinomycin', 'Spectinomycin (dihydrochloride)', '21736-83-4']"	332.158351	-2.925599999999996	positive	mcebio	pluskal_mce_1D3_J23_id
XQQIMTUYVDUWKJ-DJLDLDEBSA-N	XQQIMTUYVDUWKJ	OCC1OC(n2cnc3c2ncn2ccnc32)CC1O	OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O	Ethenodeoxyadenosine	"['Ethenodeoxyadenosine', '68498-25-9', ""etheno-2'-deoxyadenosine"", ""N6-Etheno 2'-deoxyadenosine"", '1,N6-Ethenodeoxyadenosine', '3H-Imidazo[2,1-i]purine, 3-(2-deoxy-b-D-erythro-pentofuranosyl)-', ""Etheno-2'-deoxy-beta-D-adenosine"", '1,N(6)-Ethenodeoxyadenosine', ""1,N6-Etheno-2'-deoxyadenosine"", '3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-3H-imidazo[2,1-i]purine', '(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol', 'etheno-dA', '1,N6-Etheno-dA', 'BIDD:GT0712', '1,N6-etheno-2 -deoxyadenosine', 'SCHEMBL19666769', ""N1,N6-Etheno-2'-deoxyadenosine"", 'CHEBI:165837', 'XQQIMTUYVDUWKJ-DJLDLDEBSA-N', 'DTXSID501031841', 'MFCD00056769', 'AKOS040744309', 'CS-W010084', 'MS-23909', 'DB-251765', 'HY-111646', '(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-]purin-3-yloxolan-3-ol', '(2R,3S,5R)-2-(hydroxymethyl)-5-(3H-imidazo[1,2-i]purin-3-yl)tetrahydrofuran-3-ol', '(2R,3S,5R)-2-(hydroxymethyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-ol', 'Ethenodeoxyadenosine', ""N6-Etheno 2'-deoxyadenosine"", '68498-25-9']"	275.101839	-0.9229300000000008	both	mcebio	pluskal_mce_1D3_J23_id
RPTUSVTUFVMDQK-UHFFFAOYSA-N	RPTUSVTUFVMDQK	NNc1nncc2ccccc12	NNc1nncc2ccccc12	hydralazine	['hydralazine', '1-Hydrazinophthalazine', '86-54-4', '1-Hydrazinylphthalazine', 'Hypophthalin', 'Hydralazin', 'Hydrazinophthalazine', 'Idralazina', 'phthalazin-1-ylhydrazine', '6-Hydralazine', 'Hydrallazine', 'Apresolin', 'Apressin', 'Aprezolin', 'Hidralazin', 'Hidralazina', '1-Phthalazinylhydrazine', '59275-69-3', 'Hipoftalin', 'Hydralazinum', '1(2H)-Phthalazinone, hydrazone', '(E)-1-Hydrazono-1,2-dihydrophthalazine', 'Apressin (pharmaceutical)', 'Hydrazone 1(2H)-phthalazinone', 'Phthalazine, 1-hydrazino-', 'Ciba 5968', 'Hidral', 'BA 5968', 'Hydralazinum [INN-Latin]', 'C-5968', 'Hidralazina [INN-Spanish]', 'Praparat 5968', '(2H)-Phthalazinone hydrazone', 'CCRIS 5385', 'CHEBI:5775', 'NSC 126699', 'C 5968', 'EINECS 201-680-3', 'UNII-26NAK24LS8', '(1Z)-1(2H)-Phthalazinone hydrazone', 'Hydralazine (INN)', 'NSC-126699', 'BRN 0132615', '26NAK24LS8', 'Apresolin; Apresoline; Apressin', 'Hydrallazin', 'DTXSID4023129', 'C-5068', '5-25-17-00412 (Beilstein Handbook Reference)', 'NSC126699', 'Idralazina [DCIT]', 'Idralazina [Italian]', 'Hidralazina [Spanish]', 'HYDRALAZINE [INN]', 'HYDRALAZINE (IARC)', 'HYDRALAZINE [IARC]', 'Hydralazinum (INN-Latin)', 'Hidralazina (INN-Spanish)', 'Hydralazine [INN:BAN]', '1(2H)-Phthalazinone hydrazone', 'Hidral (TN)', 'NCGC00015501-02', 'CAS-304-20-1', 'phthalazone hydrazone', 'Hydralazine polistirex', '1-hydrazonophthalazine', 'Spectrum_000875', '(1E)-1-Hydrazono-1,2-dihydrophthalazine', 'HYDRALAZINE [MI]', 'Prestwick0_000169', 'Prestwick1_000169', 'Prestwick2_000169', 'Spectrum2_000969', 'Spectrum3_000455', 'Spectrum4_000005', 'Spectrum5_000822', 'Lopac-H-1753', 'Epitope ID:137349', 'HYDRALAZINE [VANDF]', 'SCHEMBL7810', 'NCIOpen2_001484', 'Lopac0_000593', 'Oprea1_207681', 'Oprea1_416878', 'BSPBio_002130', 'HYDRALAZINE [WHO-DD]', 'KBioGR_000349', 'KBioSS_001355', 'WLN: T66 CNNJ BMZ', 'DivK1c_000117', 'SPBio_000977', 'SPBio_001958', 'Discontinued See: H716531', 'CHEMBL276832', 'DTXCID703129', 'GTPL7326', 'BDBM81461', 'HY-B0464A', 'KBio1_000117', 'KBio2_001355', 'KBio2_003923', 'KBio2_006491', 'KBio3_001350', 'RPTUSVTUFVMDQK-UHFFFAOYSA-', 'C02DB02', '1(2H)-Phthalazinone hydrazone #', 'NINDS_000117', 'NSC_3637', 'Hydralazine; phthalazin-1-ylhydrazine', 'AKOS000122609', 'AKOS016843064', 'AKOS028109138', 'CCG-204682', 'DB01275', 'SDCCGSBI-0050575.P005', 'CAS_86-54-4', 'IDI1_000117', '1-hydrazinylidene-1,2-dihydrophthalazine', 'NCGC00015501-01', 'NCGC00015501-03', 'NCGC00015501-04', 'NCGC00015501-05', 'NCGC00015501-06', 'NCGC00015501-07', 'NCGC00015501-17', 'NCGC00162199-01', 'HLZ', 'LS-13412', 'SBI-0050575.P004', 'CS-0013620', 'FT-0669282', 'NS00007527', 'EN300-34025', 'C07040', 'D08044', 'AB00053483_03', 'AB01274815-01', 'AB01274815_02', 'A914301', 'A916276', 'Q419987', 'BRD-K82103381-003-03-7', 'DIHYDRALAZINE SULFATE, HYDRATED IMPURITY B [EP IMPURITY]', 'InChI=1/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)', 'Apresoline', 'EC-000.1838', 'STK246900', '(1E)-1-hydrazinylidene-1,2-dihydrophthalazine', '304-20-1', 'Hydralazine (hydrochloride)', 'HYDRALAZINE HYDROCHLORIDE', '1-Hydrazinophthalazine hydrochloride', 'HYDRALAZINE HCL', '1-Hydrazinylphthalazine hydrochloride', 'Aiselazine', 'Dralzine', 'Hydralazine chloride', 'Hyperazin', 'Hyperex', 'Lopress', 'Slow-Apresolin', 'Hydralazine monohydrochloride', 'Apresoline hydrochloride', '1-Hydrazinophthalazine monohydrochloride', '1(2H)-Phthalazinone, hydrazone, monohydrochloride', 'phthalazin-1-ylhydrazine;hydrochloride', 'Phthalazine, 1-hydrazino-, monohydrochloride', 'NSC-89394', 'Hydralazine-15N4Hydrochloride', '1044569-46-1', 'DTXSID1044645', 'CHEBI:31672', 'FD171B778Y', '(Z)-1-Hydrazono-1,2-dihydrophthalazine hydrochloride', 'MC-1101', 'Apresine', 'Rolazine', 'Apresoline-esidrix', 'Phthalazine, 1-hydrazinyl-, hydrochloride (1:1)', 'Nor-press 25', 'DTXCID9024645', 'Hydrallazine hydrochloride', '1(2H)-Phthalazinone, hydrazone, hydrochloride', 'CCRIS 334', 'HSDB 434', 'Hydralazine hydrochloride [JAN]', 'SR-01000075903', 'EINECS 206-151-0', 'NSC 89394', 'Apressinum', 'Phthalazinone, hydrazone, monohydrochloride', 'UNII-FD171B778Y', 'Apresoline (TN)', 'Prestwick_610', 'Hydralazine hydrochloride [USP:JAN]', 'Hydralazinhydrochlorid', 'MFCD00135998', '1-hydrazinyl-Phthalazine hydrochloride', 'Ophthazin Impurity 2', 'Hydralazinehydrochloride', 'Hydralazini hydrochloridum', '1-hydrazinophthalazine HCL', 'APRESSINUM [WHO-IP]', 'SCHEMBL36271', 'Phthalazine, monohydrochloride', 'SPECTRUM1500334', 'CHEMBL542541', 'Phthalazinone, monohydrochloride', 'BPI-103', 'PRA 027', 'HMS1568B19', 'HMS1920D17', 'Pharmakon1600-01500334', 'ALBB-023848', 'HY-B0464', 'NSC89394', 'WLN: T66 CNNJ BMZ & GH', '1(2H)-Phthalazinone, hydrochloride', 'Tox21_110163', 'Tox21_302496', 'Tox21_500593', 'CCG-40185', 'NSC757058', 's2562', '1-hydrazinophthalazinemonohydrochloride', 'HYDRALAZINE HYDROCHLORIDE [MI]', 'AKOS008968535', 'AKOS025116605', 'AKOS028109609', 'Hydralazine hydrochloride (JP17/USP)', 'Tox21_110163_1', '1(2H)-Phthalazinone, monohydrochloride', 'CCG-266561', 'LP00593', 'NSC-757058', 'HYDRALAZINE HYDROCHLORIDE [HSDB]', 'Phthalazinone hydrazone monohydrochloride', 'HYDRALAZINE HYDROCHLORIDE [MART.]', 'HYDRALAZINE HYDROCHLORIDE [VANDF]', 'NCGC00015501-09', 'NCGC00093972-01', 'NCGC00093972-02', 'NCGC00093972-03', 'NCGC00093972-04', 'NCGC00256719-01', 'NCGC00261278-01', 'AC-18050', 'HYDRALAZINE HYDROCHLORIDE [USP-RS]', 'HYDRALAZINE HYDROCHLORIDE [WHO-DD]', 'HYDRALAZINE HYDROCHLORIDE [WHO-IP]', '1(2H)-Phthalazinone hydrazone hydrochloride', 'EU-0100593', 'FT-0669283', 'H0409', 'EN300-03637', 'BIDIL COMPONENT HYDRALAZINE HYDROCHLORIDE', 'D01302', 'H 1753', 'HYDRALAZINE HYDROCHLORIDE [ORANGE BOOK]', 'HYDRALAZINE HYDROCHLORIDE [USP IMPURITY]', 'HYDRALAZINE HYDROCHLORIDE [USP MONOGRAPH]', 'HYDRALAZINI HYDROCHLORIDUM [WHO-IP LATIN]', 'A820366', 'DRALSERP COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF BIDIL', 'UNIPRES COMPONENT HYDRALAZINE HYDROCHLORIDE', 'APRESAZIDE COMPONENT HYDRALAZINE HYDROCHLORIDE', 'CAM-AP-ES COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRAP-ES COMPONENT HYDRALAZINE HYDROCHLORIDE', 'Q-201208', 'SER-A-GEN COMPONENT HYDRALAZINE HYDROCHLORIDE', 'SER-AP-ES COMPONENT HYDRALAZINE HYDROCHLORIDE', 'SR-01000075903-1', 'SR-01000075903-5', 'HYDRA-ZIDE COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF DRALSERP', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF UNIPRES', 'Q27114606', 'Z57980178', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF APRESAZIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF CAM-AP-ES', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF HYDRA-ZIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF HYDRAP-ES', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF SER-A-GEN', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF SER-AP-ES', 'APRESOLINE-ESIDRIX COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF APRESOLINE-ESIDRIX', 'SERPASIL-APRESOLINE COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF SERPASIL-APRESOLINE', 'HYDROSERPINE PLUS (R-H-H) COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF HYDROSERPINE PLUS (R-H-H)', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE', 'HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE COMPONENT HYDRALAZINE HYDROCHLORIDE', 'hydralazine', 'Hydralazine (hydrochloride)', '304-20-1']	160.074896	0.1063699999999996	positive	mcebio	pluskal_mce_1D3_J23_id
AYFVYJQAPQTCCC-GBXIJSLDSA-N	AYFVYJQAPQTCCC	CC(O)C(N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)O	L-threonine	['L-threonine', 'threonine', '72-19-5', '(2S,3R)-2-amino-3-hydroxybutanoic acid', 'Threonin', 'L-(-)-Threonine', 'DL-Threonine', '(S)-Threonine', 'H-Thr-OH', '2-amino-3-hydroxybutyric acid', '80-68-2', 'Threonine, L-', 'Threonine (VAN)', 'Threoninum [Latin]', 'Treonina [Spanish]', 'thre', 'Threoninum', 'Treonina', '(2S,3R)-2-Amino-3-hydroxybutyric acid', 'Threonine [USAN:INN]', '(2S)-threonine', '(2S,3R)-(-)-Threonine', 'L-Threonin', 'L-thr', 'EINECS 200-774-1', 'Threonine, DL-', 'NSC 16589', 'NSC 46701', 'L-alpha-Amino-beta-hydroxybutyric acid', '2-Amino-3-hydroxybutanoic acid, (R-(R*,S*))-', 'DTXSID2046412', 'FEMA NO. 4710', 'UNII-2ZD004190S', 'CHEBI:16857', 'Butanoic acid, 2-amino-3-hydroxy-, (R-(R*,S*))-', 'HSDB 7797', 'L-2-Amino-3-hydroxybutyric acid', 'MFCD00064270', 'NSC-16589', 'NSC-46701', 'TFM6DU5S6A', '2ZD004190S', 'DTXCID0026412', '[R-(R*,S*)]-2-Amino-3-hydroxybutanoic acid', 'Threoninum (Latin)', 'THREONINE (II)', 'THREONINE [II]', 'THREONINE (L)', 'thr', '(2S,3R)-rel-2-Amino-3-hydroxybutanoic acid', 'THREONINE (MART.)', 'THREONINE [MART.]', '(R-(R*,S*))-2-Amino-3-hydroxybutanoic acid', 'THREONINE (EP MONOGRAPH)', 'THREONINE [EP MONOGRAPH]', 'Threonine #', 'THREONINE (USP MONOGRAPH)', 'THREONINE [USP MONOGRAPH]', 'Allothreonine, D-', 'CAS-72-19-5', '(R-(R*,S*))-2-Amino-3-hydroxybutanoate', '[R-(R*,S*)]-2-Amino-3-hydroxybutanoate', 'L-(U-14C)Threonine', 'NSC46701', 'beta-methylserine', 'MFCD00063722', 'L-Threonine;', 'NSC-206292', '(+/-)-2-Amino-3-hydroxybutyric acid', 'NCGC00164520-01', 'NCGC00164520-02', 'Threonine (USP)', 'L-Threonine,(S)', 'H-Thr', '(+/-)-threonine', 'L-Thr-OH', 'L-Threonine (9CI)', 'Threonine, labeled with carbon-14, L-', 'THREONINE [INN]', 'L-Threonine (JP17)', 'THREONINE [MI]', 'Threonine (L-Threonine)', 'THREONINE [HSDB]', 'THREONINE [INCI]', 'THREONINE [USAN]', 'UNII-TFM6DU5S6A', 'THREONINE [VANDF]', 'Threonine, L- (8CI)', '2-Amino-3-hydroxybutyrate', 'bmse000049', 'bmse000810', 'bmse000859', 'L-THREONINE [FCC]', 'L-THREONINE [JAN]', 'L-Threonine (H-Thr-OH)', '2-Amino-3-hydroxybutanoate', 'SCHEMBL1480', 'THREONINE [WHO-DD]', 'L-2-Amino-3-hydroxybutyrate', 'L-THREONINE [USP-RS]', 'L-Threonine non-animal source', 'CCRIS 8603', 'CHEMBL291747', 'GTPL4785', 'CHEBI:26986', 'DTXSID70893087', 'L-alpha-Amino-beta-hydroxybutyrate', 'Pharmakon1600-01301008', 'HY-N0658', 'EINECS 201-300-6', 'Tox21_112154', 'AC7878', 'NSC760118', 's4951', '(2S,3R)-2-Amino-3-hydroxybutyrate', 'AKOS006240505', 'AKOS015840277', 'Tox21_112154_1', 'CCG-214540', 'CS-W020046', 'DB00156', 'NSC 206292', 'NSC-760118', '7013-32-3', 'AC-11296', 'AS-12789', 'L-Threonine, BioXtra, >=99.5% (NT)', 'L-Threonine, p.a., 99.0-101.0%', 'AI3-18477', 'DB-029984', '(2S,3R)-rel-2-Amino-3-hydroxybutanoicacid', '[R-(R*,S*)]-2-amino-3-hydroxy-Butanoate', 'AM20100684', 'NS00001961', 'NS00078877', 'T0230', 'EN300-54609', 'L-Threonine, reagent grade, >=98% (HPLC)', 'C00188', 'D00041', 'G76695', 'M02962', '[R-(R*,S*)]-2-amino-3-hydroxy-Butanoic acid', 'L-Threonine, Vetec(TM) reagent grade, >=98%', 'Q186521', '3DD2E9AD-DB9A-460E-8A6B-C01B0F67AC4E', 'Q-201331', 'LYSINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]', '48: PN: WO2004076659 FIGURE: 7 claimed sequence', 'F8881-8883', 'L-Threonine, certified reference material, TraceCERT(R)', 'Z813019058', 'L-Threonine, European Pharmacopoeia (EP) Reference Standard', 'L-Threonine, United States Pharmacopeia (USP) Reference Standard', 'from non-animal source,EP,JP,USP  pound>>for cell culture,99.0-101.0%', 'L-Threonine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Threonine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 99.0-101.0%', '6028-28-0', 'L-Threonine, Cell Culture Reagent', 'L-threonine', 'L-Threonine', '72-19-5']	119.058243	-1.2208999999999997	missing	mcebio	pluskal_mce_1D3_J23_id
RULSWEULPANCDV-PIXUTMIVSA-N	RULSWEULPANCDV	O=C(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)CO	O=C(CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO	Turanose	['Turanose', 'Turanose (van)', 'D-(+)-Turanose (VAN)', '6D600ARY3R', '(3S,4R,5R)-1,4,5,6-Tetrahydroxy-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexan-2-one', 'D-Fructose, 3-O-.alpha.-D-glucopyranosyl-', 'beta-turanose', 'NSC-1222', '3-O-a-D-glucopyranosyl-D-Fructose', 'TURANOSE [MI]', 'TURANOSE, D-', 'UNII-6D600ARY3R', 'SCHEMBL37172', '3-O-hexopyranosylhex-2-ulose', 'CHEBI:32528', 'alpha-D-Glcp-(1->3)-D-Fru', 'DTXSID90876998', 'RULSWEULPANCDV-PIXUTMIVSA-N', 'NSC 1222', 'EINECS 208-918-5', 's9448', '(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one', 'D-Fructose, 3-O-alpha-D-glucopyranosyl-', 'alpha-D-glucopyranosyl-(1->3)-D-fructose', 'HY-113334', '3-(.ALPHA.-D-GLUCOSIDO)-D-FRUCTOSE', 'CS-0059630', 'alpha-D-glucopyranose-(1->3)-beta-D-fructose', 'C19636', '6DC826C6-9BDF-4B8B-AB8B-1E54ECA76A55', '3-O-alpha-D-glucosyl-D-fructose; 3-O-D-glucosyl-D-fructose; 3-O-glucosyl-D-fructose', '(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one', 'OTU', '3-O-alpha-D-glucopyranosyl-D-fructose', '3-O-|A-D-Glucopyranosyl-D-fructose', 'WURCS=2.0/2,2,1/[hO122h][a2122h-1a_1-5]/1-2/a3-b1', '547-25-1', 'Turanose', 'Turanose', '547-25-1']	342.116212	-5.552999999999993	both	mcebio	pluskal_mce_1D3_J24_id
ZDXPYRJPNDTMRX-GSVOUGTGSA-N	ZDXPYRJPNDTMRX	NC(=O)CCC(N)C(=O)O	NC(=O)CC[C@@H](N)C(=O)O	D-glutamine	['D-glutamine', '5959-95-5', 'H-D-Gln-OH', '(R)-2,5-diamino-5-oxopentanoic acid', 'D-2-Aminoglutaramic acid', '(2R)-2-amino-4-carbamoylbutanoic acid', 'Glutamine, D-', '(2R)-2,5-diamino-5-oxopentanoic acid', 'D-Gln', 'D-Glutamic acid 5-amide', 'MFCD00065607', '(r)-2-amino-4-carbamoyl-butyric acid', '63HB36CA2Y', 'DTXSID6046345', 'CHEBI:17061', 'NCGC00163333-01', 'DGN', 'DTXCID4026345', '(R)-glutamine', 'd-(+)-glutamine', 'CAS-5959-95-5', 'GLUTAMINE (D)', 'UNII-63HB36CA2Y', 'D-Glutamin', 'D-2-Aminoglutaramate', 'D-Glutaminsaeure-5-amid', 'Lopac-G-3126', 'SCHEMBL60360', 'US9138393, D-Glutamine', 'US9144538, D-Glutamine', 'CHEMBL1232207', '1b74', 'D-Glutamine, >=98% (TLC)', 'BDBM181129', 'Tox21_112047', 's1893', 'AKOS006240044', 'AKOS015854104', 'Tox21_112047_1', 'AM81758', 'CCG-266177', 'CS-6029', 'DB02174', 'NCGC00015472-01', 'NCGC00093936-08', 'NCGC00163333-02', 'AC-11673', 'AC-24107', 'AS-13541', 'HY-100587', 'A8372', 'G0278', 'C00819', 'EN300-136492', 'G-3892', 'M02933', 'Q27102193', 'Z1203578189', '7A3C313F-6D25-48E7-A302-221F8AE9DFF1', 'd(-)-glutamine', 'L(+)-Glutamine', 'ACT03161', 'D-glutamine', 'D-Glutamine', '5959-95-5']	146.069142	-1.3361999999999998	positive	mcebio	pluskal_mce_1D3_J24_id
IVOMOUWHDPKRLL-KQYNXXCUSA-N	IVOMOUWHDPKRLL	Nc1c2ncn(C3OC4COP(=O)(O)OC4C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1	Cyclic AMP	"['Cyclic AMP', 'cAMP', '60-92-4', ""Adenosine 3',5'-cyclic monophosphate"", ""3',5'-cyclic AMP"", ""Adenosine 3',5'-cyclophosphate"", ""Adenosine 3',5'-phosphate"", ""cyclic 3',5'-AMP"", 'Adenosine cyclic monophosphate', 'Cyclic Adenosine Monophosphate', ""cyclic 3',5'-Adenylic acid"", ""Adenosine 3',5'-monophosphate"", ""Adenosine-3',5'-cyclophosphate"", ""cyclic Adenosine 3',5'-phosphate"", ""Adenosine cyclic 3',5'-monophosphate"", 'Cyclic adenylic acid', ""3',5'-AMP"", ""Adenosine 3',5'-cyclic phosphate"", ""Adenosine cyclic 3',5'-phosphate"", ""Adenosine, cyclic 3',5'-(hydrogen phosphate)"", ""cyclic Adenosine 3',5'-monophosphate"", 'CCRIS 4291', 'Adenosine cyclic phosphate', 'Adenosine cyclophosphate', 'NSC 94017', ""adenosine-3',5'-cyclic-monophosphate"", 'CHEBI:17489', 'BRN 0052645', '[3H]cAMP', '[3H]-cAMP', 'EINECS 200-492-9', 'UNII-E0399OZS9N', ""Adenosine 3',5'-phosphate monohydrate"", 'E0399OZS9N', ""3',5'-cAMP"", 'DTXSID8040436', 'cyclic-AMP', ""adenosine-3',5'-cyclic monophosphate"", 'adenosine-cyclic-phosphate', 'adenosine cyclic-monophosphate', ""3' 5'-adenosine monophosphate"", 'CHEMBL316966', 'adenosine-cyclic-phosphoric-acid', '114697-05-1', 'DTXCID6020436', 'ADENOSINUM CYCLOPHOSPHORICUM', '4-26-00-03618 (Beilstein Handbook Reference)', 'MFCD00005845', 'NSC-143670', '(4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-2-one', '(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol', ""adenosine 3',5'-(hydrogen phosphate)"", 'NCGC00093588-03', ""Adenosine 3,5'-cyclic monophosphoric acid"", ""Adenosine cyclic 3',5'-(hydrogen phosphate)"", ""adenosine cyclic-3',5'-monophosphate"", ""3',5'-Monophosphate, Adenosine Cyclic"", ""ADENOSINE CYCLIC-3',5'-(HYDROPHOSPHATE)"", ""ADENOSINE-3':5'-CYCLIC MONOPHOSPHORIC ACID (3:5-CYCLIC AMP)"", 'NSC-94017', ""adenosine-3',5'-monophosphate"", 'AMP, Cyclic', ""cyclic-3',5'-adenosine monophosphate"", 'Adenosine cyclicphosphate', ""Adenosine-3',5'-cyclic phosphate"", 'Cyclic Monophosphate, Adenosine', 'Monophosphate, Adenosine Cyclic', 'CAS-60-92-4', 'Adenosine Cyclic 3,5 Monophosphate', ""Adenosine Cyclic 3',5' Monophosphate"", ""Cyclic 3',5'-Monophosphate, Adenosine"", ""Cyclic-3',5'-Monophosphate, Adenosine"", ""3'5'-cyclic AMP"", 'CYCLIC AMP; CAMP', 'CYCLIC AMP [MI]', ""Cyclic 3',5'-adenylate"", 'bmse000071', 'Epitope ID:137352', 'SCHEMBL1244', 'Adenosini Cycloghosghas,(S)', 'Lopac0_000084', ""3'5'-cyclic ester of AMP"", 'CYCLIC AMP [WHO-DD]', 'GTPL2352', 'GTPL5096', ""cAMP; 3',5'-Cyclic AMP"", 'BDBM10851', 'cid_23902375', 'HMS3260A10', 'HY-B1511', 'Tox21_113510', 'Tox21_500084', ""Adenosine-3',5'-cyclicmonophosphate"", 'BDBM50384264', 's9370', ""Adenosine 3',5'-cyclophosphoric acid"", ""Adenosine 3':5'-cyclic monophosphate"", ""Adenosine 3,5'-cyclic monophosphorate"", ""Adenosine Cyclic 3':5'-Monophosphate"", 'AKOS015999561', 'Tox21_113510_1', ""3', 5'-cyclic adenosine monophosphate"", ""Adenosine 3'-,5'-cyclic monophosphate"", 'CCG-204179', 'DB02527', 'LP00084', 'SDCCGSBI-0050072.P002', 'Adenosine 3a(2),5a(2)-cyclophosphate', 'ADENOSINE CYCLIC PHOSPHATE [INCI]', ""Adenosine-3',5'-cyclophosphate (cAMP)"", 'NCGC00093588-01', 'NCGC00093588-02', 'NCGC00093588-04', 'NCGC00093588-06', 'NCGC00260769-01', 'AS-13112', 'ADENOSINUM CYCLOPHOSPHORICUM [HPUS]', ""Adenosine, 3',5'-cyclic-monophosphoric acid"", 'CS-0013299', 'EU-0100084', 'NS00122387', 'ADENOSINE-3 ,5 -CYCLIC-MONOPHOSPHATE', 'A 9501', 'A51099', 'C00575', 'Q210041', 'SR-01000075695', ""CYCLIC-3',5'-(HYDROGEN PHOSPHATE)ADENOSINE"", 'SR-01000075695-1', '4H-Furo[3,2-d]-1,3,2-dioxaphosphorin, adenosine deriv.', 'B5C9F048-77DD-4170-A624-23C09E7B080D', ""Adenosine 3',5'-cyclic monophosphate, >=98.5% (HPLC), powder"", 'CAMP;Adenosine 3 inverted exclamation marka,5 inverted exclamation marka-cyclic monophosphat', '(1S,6R,8R,9R)-8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol', '(2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide', '(4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2]dioxaphosphinin-2-one', '(4aR,6R,7R,7aS)-6-(6-Amino-9H-purin-9-yl)-2,7-dihydroxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide', '(4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide', '(4aR,6R,7R,7aS)-6-(6-Aminopurin-9-yl)-2-oxo-tetrahydro-2-lambda*5*-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol', '4H-furo[3,2-d]-1,3,2-dioxaphosphorin-7-ol, 6-(6-amino-9H-purin-9-yl)tetrahydro-2-hydroxy-, 2-oxide, (4aR,6R,7R,7aS)-', '6-(6-Amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide #', 'Acrasin', ""Cyclic 3',5'-monophosphate adenosine"", ""Adenosine 3'',5''-cyclic phosphate (6CI); Cyclic 3'',5''-"", 'Adenosine-3 inverted exclamation mark ,5 inverted exclamation mark -cyclic phosphoric acid', ""Cyclic adenosine monophosphate; Adenosine cyclic 3', 5'-monophosphate; cAMP"", 'Cyclic AMP', 'Cyclic AMP', '60-92-4']"	329.05252	-1.6264300000000005	both	mcebio	pluskal_mce_1D3_J24_id
XDDAORKBJWWYJS-UHFFFAOYSA-N	XDDAORKBJWWYJS	O=C(O)CNCP(=O)(O)O	O=C(O)CNCP(=O)(O)O	glyphosate	['glyphosate', '1071-83-6', 'N-(Phosphonomethyl)glycine', 'N-Phosphonomethyl-glycine', 'Roundup', 'Glyphosphate', 'N-Phosphonomethylglycine', 'Glycine, N-(phosphonomethyl)-', 'Glyfos', 'N-Phosphomethylglycine', '2-(phosphonomethylamino)acetic acid', 'Pondmaster', 'MON 2139', '994-61-6', 'NSC151063', '2-((Phosphonomethyl)amino)acetic acid', '2-[(phosphonomethyl)amino]acetic acid', 'Glialka', 'Glyphomax', 'Accord', 'NSC-151063', 'CP 67573', 'CHEBI:27744', '4632WW1X5A', 'Mon 6000', 'Phosphonomethyliminoacetic acid', 'CHEMBL95764', 'DTXSID1024122', '[(phosphonomethyl)amino]acetic acid', 'Tumbleweed', 'Glifonox', 'Glyphosate 100 microg/mL in Water', 'Spasor', 'Sonic', 'Sting', 'gliphosate', 'Silglif', 'MON 0573', 'GLYPHOSATE (IARC)', 'GLYPHOSATE [IARC]', 'Roundup Max', 'GLYPHOSATE (MART.)', 'GLYPHOSATE [MART.]', '(Carboxymethylamino)methylphosphonic acid', 'Caswell No. 661A', 'Buccaneer', 'Folusen', 'Glifoglex', 'Herbatop', 'HM 2028; Herbatop; Hockey; Kickdown; Klinik;NSC 151063', 'Kickdown', 'Phorsat', 'Atila', 'Forsat', 'Hockey', 'Klinik', 'Leone', 'Safal', '((phosphonomethyl)amino)acetic acid', 'Gliz', 'GlyGran', 'Buccaneer Plus', 'Rebel Garden', 'Glyphodin A', 'Glyphosate CT', 'Ground Bio', 'MON 39', 'N-(Phosphonomethyl) Glycine', 'Glyphosate [ISO]', 'Lancer (herbicide)', 'Glialka 36', 'Glifosan 747', 'Glyphosate [ANSI:BSI:ISO]', 'phosphonomethylglycine', 'C-K Yuyos FAV', 'CCRIS 1587', 'HSDB 3432', 'Gliz 480CS', 'CP 70139', 'EINECS 213-997-4', 'EPA Pesticide Chemical Code 417300', 'NSC 151063', 'BRN 2045054', 'glyphosat', 'Glifinox', 'Gliialka', 'UNII-4632WW1X5A', 'N-PHOSPHONOMETHYL GLYCINE', '2gga', '2ggd', 'Glyphosate 10 microg/mL in Water', 'BioTox Pest Detox', 'N-(PHOSPHONOMETHYL)-GLYCINE', 'GPF', 'GPJ', 'MON 3539', 'Roundup (TN)', 'Carboxymethylaminomethanephosphinic acid', 'phosphonomethyl glycine', 'Glyphosate [M+H+]', 'HM 2028', 'Spectrum_001867', 'GLYPHOSATE [MI]', 'SpecPlus_000478', '81591-81-3', 'Spectrum2_001847', 'Spectrum3_000839', 'Spectrum4_000679', 'Spectrum5_001992', 'GLYPHOSATE [HSDB]', 'WLN: QV1M1PQQO', 'NCIStruc1_000002', 'NCIStruc2_000104', 'SCHEMBL16440', 'BSPBio_002397', 'KBioGR_001117', 'KBioSS_002384', 'SPECTRUM330047', '840 - Pesticides in pulses', 'DivK1c_006574', 'SPBio_001634', '841 - Pesticides in cereals', 'Glyphosate, isopropylamine salt', 'DTXCID004122', 'KBio1_001518', 'KBio2_002380', 'KBio2_004948', 'KBio2_007516', 'KBio3_001897', 'XDDAORKBJWWYJS-UHFFFAOYSA-', 'N-(Phosphonomethyl)glycine, 96%', '836 - Pesticides in pome fruits', '2-(Phosphonatomethylammonio)Acetate', 'AMY22521', 'BCP32091', 'Glyphosate (N-(Phosphonomethyl)glycine) 100 microg/mL in Water', 'HY-B0863', 'MON 0468', 'MON-0573', '837 - Pesticides in citrus fruits', '2-(phosphonomethylamino)ethanoic acid', 'BDBM50281349', 'CCG-38069', 'MFCD00055350', 'NCGC00014409', 'NCI151063', 'AKOS004915878', 'KS-5110', '838 - Pesticides in fruiting vegetables', 'NCGC00014409-02', 'NCGC00014409-03', 'NCGC00014409-04', 'NCGC00094536-01', 'NCGC00094536-02', 'NCGC00094536-03', 'USEPA/OPP Pesticide Code:  417300', 'NCI60_001060', 'CS-0012877', 'NS00006349', 'Glyphosate, PESTANAL(R), analytical standard', '839 - Pesticides in root and tuber vegetables', 'C01705', 'EN300-187560', 'H10288', 'A801602', 'Q407232', 'Q-201175', '86491FAD-2F76-4CDE-90EE-6131D3FCF0BB', 'Glyphosate, certified reference material, TraceCERT(R)', 'Z3225522739', 'N-(Phosphonomethyl)glycine, plant cell culture tested, BioReagent', 'InChI=1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)', 'Glyphosate-2-[13C]', 'Glyphosate-3-[13C]', 'Glyphosate-[2-13C,15N]', 'GLYFOSATE 13C2 15N', 'FT-0651304', 'glyphosate', 'Glyphosate', '1071-83-6']	169.014009	-1.2042000000000002	missing	mcebio	pluskal_mce_1D3_J24_id
DRBBFCLWYRJSJZ-UHFFFAOYSA-N	DRBBFCLWYRJSJZ	CN(CC(=O)O)C(N)=NP(=O)(O)O	CN(CC(=O)O)C(N)=NP(=O)(O)O	67-07-2	['67-07-2', 'Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-', 'N-methyl-N-(N-phosphonocarbamimidoyl)glycine', 'Creatinephosphate', 'Creatine phosphate disodium salt', 'Creatine phosphate; Creatinephosphoric acid', 'DTXSID0058776', 'MFCD00014351', 'SY069439', 'Creatine Phosphate (Phosphocreatine), >85%', 'NS00041187', '922-32-7', 'Q1984607', 'FT-0624084', 'Phosphocreatine (disodium)', 'Phospho creatine sodium', 'Phosphocreatine Disodium', 'HY-D0885B', 'CS-0029024', 'Disodium creatine phosphate', '67-07-2', 'Phosphocreatine (disodium)', '922-32-7']	211.035807	-1.589799999999999	positive	mcebio	pluskal_mce_1D3_J24_id
XGALLCVXEZPNRQ-UHFFFAOYSA-N	XGALLCVXEZPNRQ	COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	Gefitinib	"['Gefitinib', '184475-35-2', 'Iressa', 'ZD1839', 'Irressat', 'N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine', 'gefitinib (zd1839)', 'ZD 1839', 'ZD-1839', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine', 'gefitinibum', 'CCRIS 9011', 'UNII-S65743JHBS', 'Gefitinib (GMP)', 'NSC-759856', 'N-(3-Chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine', 'S65743JHBS', 'DTXSID8041034', 'CHEBI:49668', ""4-(3'-Chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline"", 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine', 'MFCD04307832', 'CHEMBL939', 'DTXCID6021034', 'NSC715055', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine', 'NSC 759856', 'Gefitinib [USAN]', 'NCGC00159455-02', 'GEFITINIB (MART.)', 'GEFITINIB [MART.]', 'N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine', '3-Chloro-4-Fluoro-N-[(4z)-7-Methoxy-6-(3-Morpholin-4-Ylpropoxy)quinazolin-4(1h)-Ylidene]aniline', 'C22H24ClFN4O3', 'GEFITINIB (EP MONOGRAPH)', 'GEFITINIB [EP MONOGRAPH]', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-', 'Iressa(TM)', 'IRE', 'Iressa (TN)', 'CAS-184475-35-2', 'SR-00000000262', 'Gefitinib (JAN/USAN/INN)', 'Gefitinib [USAN:INN:BAN]', 'Gefitini; Iressa', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine', 'gefitinib (iressa)', 'Iressa (AstraZeneca)', 'nchembio866-comp14', 'Kinome_3321', 'Kinome_3322', 'GEFITINIB [INN]', 'GEFITINIB [JAN]', 'GEFITINIB [MI]', 'GEFITINIB [VANDF]', 'GEFITINIB [WHO-DD]', 'SCHEMBL7866', 'Gefitinib,ZD-1839,Iressa', 'GEFITINIB [EMA EPAR]', 'KBioSS_002241', 'MLS003899193', 'CU-00000000396-1', 'BDBM5447', 'cid_123631', 'GTPL4941', 'GEFITINIB [ORANGE BOOK]', 'Gefitinib, >=98% (HPLC)', 'L01XE02', 'BCPP000221', 'HMS2089B19', 'HMS3244M21', 'HMS3244M22', 'HMS3244N21', 'HMS3295A21', 'HMS3413H08', 'HMS3654A07', 'HMS3677H08', 'HMS3714A05', 'HMS3748E17', 'Pharmakon1600-01502274', 'BCP01365', 'Tox21_111683', 'HY-50895G', 'NSC759856', 'NSC800105', 's1025', 'AKOS000280752', 'Tox21_111683_1', 'AB20814', 'AC-1556', 'BCP9000718', 'CCG-220642', 'CS-0124', 'DB00317', 'KS-1204', 'NSC-715055', 'NSC-800105', '4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-(3-morpholinopropoxy)quinazoline', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-4-morpholin)propoxy)-', '6-(3-morpholinopropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine', 'NCGC00159455-03', 'NCGC00159455-04', 'NCGC00159455-05', 'NCGC00159455-06', 'NCGC00159455-08', 'NCGC00159455-09', 'NCGC00159455-14', 'BCB03_000781', 'BG164498', 'HY-50895', 'SMR002204119', 'SY002154', 'AM20090619', 'CS-0622782', 'FT-0602325', 'G0546', 'NS00006312', 'SW199108-4', 'D01977', 'EN300-123024', 'G-4408', 'K00240', 'AB01273954-01', 'AB01273954-02', 'AB01273954-03', 'AB01273954_04', 'A812870', 'Q417824', 'Q-201149', 'SR-00000000262-2', 'SR-00000000262-3', 'Gefitinib, EuropePharmacopoeia (EP) Reference Standard', 'Z1546610485', ""4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)-quinazoline"", 'Gefitinib for system suitability, EuropePharmacopoeia (EP) Reference Standard', '(3-CHLORO-4-FLUORO-PHENYL)-[7-METHOXY-6-(3-MORPHOLIN-4-YL-PROPOXY)-QUINAZOLIN-4-YL]-AMINE', 'Gefitinib - Iressa', 'STK621310', 'EC-000.2409', '184475-55-6', 'Gefitinib (hydrochloride)', 'Gefitinib hydrochloride', 'gefitinib hcl', 'ZD-1839 hydrochloride', 'Gefitinib hydrochloride salt', '4-(3-chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;hydrochloride', '4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazolinehydrochloride', '4-Quinazolinamine,N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-,monohydrochloride', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-, monohydrochloride', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-, monohydrochloride', 'SCHEMBL11776', 'DTXSID10597850', 'BCP05217', 'HY-50895A', 'MFCD00952718', 's5098', 'AKOS015900843', 'BCP9000719', 'CCG-269572', 'CS-1587', 'AS-19174', 'F84968', 'A926796', 'J-011820', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine,hydrochloride', 'N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine--hydrogen chloride (1/1)', 'Gefitinib', 'Gefitinib (hydrochloride)', '184475-55-6']"	446.152097	2.1611400000000005	both	mcebio	pluskal_mce_1D3_J24_id
VLAPMBHFAWRUQP-UHFFFAOYSA-L	VLAPMBHFAWRUQP	O=[Mo](=O)(O)O	O=[Mo](=O)(O)O	Molybdic acid	['Molybdic acid', '7782-91-4', 'Molybdicacid', 'Molybdic(VI) acid', 'dihydroxy(dioxo)molybdenum', 'Diammonium dimolybdate', 'MFCD00036287', 'Molybdate (MoO42-), dihydrogen, (T-4)-', 'H2MoO4', 'H2MoO4.12H2O', '11099-00-6', 'I96N991J1N', 'Molybdic acid (H2MoO4)', 'UNII-I96N991J1N', 'dioxomolybdenumdiol', 'EINECS 231-970-5', 'dihydroxidodioxidomolybdenum', 'Molybdic acid, ACS grade', '(T-4)-Hydrogen molybdate (MoO42-) (2:1)', 'MOLYBDIC (VI) ACID', 'MOLYBDIC ACID [INCI]', '[MoO2(OH)2]', 'Molybdic acid, LR, >=85%', 'Molybdic(VI) acid (H2MoO4)', 'MOLYBDIC(VI) ACID [MI]', 'CHEBI:25371', 'Molybdate (Mo2O72-), diammonium', 'EINECS 248-517-2', 'AKOS005110999', 'DIHYDROGEN TETRAOXOMOLYBDATE(2-)', 'SY059354', 'Molybdic acid, p.a., ACS reagent, 85.0%', 'Molybdate (MoO42-), dihydrogen, (beta-4)-', 'C06232', 'EC 248-517-2', 'MOLYBDENUM HYDROXIDE OXIDE (MO(OH)2O2)', 'MOLYBDENUM HYDROXIDE OXIDE (MOO2(OH)2)', 'Q412950', 'Molybdate (MoO42-), hydrogen (1:2), (T-4)-', 'Molybdic acid, >=85.0% MoO3 basis, ACS reagent', 'Molybdic Acid ACS', 'FT-0628968', '7631-95-0', 'Sodium molybdate', 'Disodium molybdate', 'Sodium molybdate(VI)', 'Molybdate disodium', 'sodium molybdenum oxide', 'Natriummolybdat', 'Molybdic acid, disodium salt', 'sodium molybdate (anhydrous)', 'disodium;dioxido(dioxo)molybdenum', 'Anhydric sodium molybdate', 'Sodium Molybdate, anhydrous', '13466-16-5', '948QAQ08I1', 'MFCD00003486', 'Sodium molybdenum oxide, anhydrous, Mo 46.2%', 'Natriummolybdat [German]', 'Sodium molybdate (VAN)', 'Sodium dimolybdate', 'CCRIS 5442', 'Na2MoO4', 'EINECS 231-551-7', 'NSC 77389', 'Sodium Molybdate Anhydrous', 'Molybdic acid (H2MoO4), disodium salt', 'Molybdic acid (H2MoO4) , disodium salt', 'UNII-948QAQ08I1', 'Molybdate (MoO42-), disodium, (T-4)-', 'Molybdenum (as sodium)', 'disodium tetraoxomolybdate', 'sodium molybdate (anh.)', 'Molybdate (MoO42-), disodium, (beta-4)-', 'Molybdic acid, sodium salt', 'EC 231-551-7', 'Sodium molybdate, >=98%', 'Ddisodium Molybdate Dihydrate', 'Sodium Molybdate, ACS Grade', 'sodium dioxido(dioxo)molybdenum', 'SODIUM MOLYBDATE [INCI]', 'SODIUM MOLYBDATE [VANDF]', 'CHEBI:75215', 'SODIUM MOLYBDATE [MART.]', 'SODIUM MOLYBDATE [WHO-DD]', 'SODIUM MOLYBDATE(VI) [MI]', 'Sodium molybdate, LR, >=99.5%', 'NSC-77389', 'AKOS015912969', 'DB14496', 'MOLYBDENUM (AS SODIUM) [VANDF]', 'Sodium Molybdate Crystals, Technical Grade', 'FT-0701280', 'Sodium Molybdate Dihydrate (Technical Grade)', 'Molybdate (MoO42-), sodium (1:2), (T-4)-', 'Q414518', 'Sodium molybdate, anhydrous, powder, -100 mesh particle size, 99.9% trace metals basis', 'Molybdate (disodium)', 'Molybdic acid', 'Sodium molybdate', '7631-95-0']	163.900717	-1.3541	missing	mcebio	pluskal_mce_1D3_J24_id
KDYFGRWQOYBRFD-UHFFFAOYSA-N	KDYFGRWQOYBRFD	O=C(O)CCC(=O)O	O=C(O)CCC(=O)O	succinic acid	['succinic acid', 'butanedioic acid', '110-15-6', 'Amber acid', 'Asuccin', 'Wormwood acid', 'Dihydrofumaric acid', 'Katasuccin', 'Bernsteinsaure', '1,2-Ethanedicarboxylic acid', 'ethylenesuccinic acid', '1,4-Butanedioic acid', 'Wormwood', 'Succinicum acidum', 'Butandisaeure', 'Acidum succinicum', 'Butanedionic acid', 'Kyselina jantarova', 'Butane diacid', 'Ethylene dicarboxylic acid', 'acide succinique', 'Bernsteinsaure [German]', 'Bernsteinsaeure', 'Kyselina jantarova [Czech]', 'HSDB 791', 'acide butanedioique', 'Ammonium succinate', 'NSC 106449', 'UNII-AB6MNQ6J6L', 'AB6MNQ6J6L', 'AI3-06297', 'EINECS 203-740-4', 'MFCD00002789', 'succ', 'NSC-106449', 'BRN 1754069', 'DTXSID6023602', 'E363', 'FEMA NO. 4719', 'CHEBI:15741', 'Butanedioic acid-13C4', 'HOOC-CH2-CH2-COOH', 'Butanedioic acid-1,4-13C2', 'DTXCID303602', 'EC 203-740-4', '4-02-00-01908 (Beilstein Handbook Reference)', 'NSC25949', '1,2 Ethanedicarboxylic Acid', 'SuccinicAcid(IndustrialGrade&FoodGrade)', 'NCGC00159372-02', 'NCGC00159372-04', 'Succinellite', 'Sal succini', 'WLN: QV2VQ', 'SUCCINIC ACID (II)', 'SUCCINIC ACID [II]', 'SIN', 'SUCCINIC ACID (MART.)', 'SUCCINIC ACID [MART.]', 'Succinic Acid; Butanedioic acid', 'Ethylene succinic acid', 'Ethanedicarboxylic acid', 'butandisaure', 'succinic-acid', 'SUCCINIC ACID (USP IMPURITY)', 'SUCCINIC ACID [USP IMPURITY]', 'succinate, 9', 'CAS-110-15-6', 'ADIPIC ACID IMPURITY B (EP IMPURITY)', 'ADIPIC ACID IMPURITY B [EP IMPURITY]', 'Succinic acid [NF]', 'Succinic acid (8CI)', '1,4 Butanedioic Acid', 'Butanedioic acid (9CI)', 'Dihydrofumarate', 'Succinicate', 'Butanedioic acid diammonium salt', '1cze', '1,4-Butanedioate', 'Succinic acid, 6', 'Succinic acid, FCC', 'Succinic Acide,(S)', '1,4-Butandioic Acid', 'Succinic acid, 99%', 'Succinic acid, natural', '4lh2', '1,2-Ethanedicarboxylate', 'suc', 'Succinic acid, ACS grade', 'bmse000183', 'bmse000968', 'CHEMBL576', 'SUCCINIC ACID [MI]', 'SUCCINIC ACID [FCC]', 'A 12084', 'SUCCINIC ACID [HSDB]', 'SUCCINIC ACID [INCI]', 'SUCCINIC ACID [VANDF]', 'GTPL3637', 'SUCCINIC ACID [USP-RS]', 'SUCCINIC ACID [WHO-DD]', 'SUCCINICUM ACIDUM [HPUS]', 'BDBM26121', 'Succinic acid (Butanedioic acid)', 'HMS3885O04', 'HY-N0420', 'STR02803', 'Tox21_111612', 'Tox21_201918', 'Tox21_303247', 'LMFA01170043', 'NSC-25949', 'NSC106449', 's3791', 'Succinic acid, >=99%, FCC, FG', 'Succinic acid, BioXtra, >=99.0%', 'AKOS000118899', 'Tox21_111612_1', 'CCG-266069', 'DB00139', 'NCGC00159372-03', 'NCGC00159372-05', 'NCGC00159372-06', 'NCGC00257092-01', 'NCGC00259467-01', 'Succinic acid, ACS reagent, >=99.0%', 'BP-21128', 'Succinic acid, ReagentPlus(R), >=99.0%', 'CS-0008946', 'FT-0652509', 'FT-0773657', 'NS00002272', 'S0100', 'Succinic acid, p.a., ACS reagent, 99.0%', 'Succinic acid, SAJ first grade, >=99.0%', 'EN300-17990', 'Succinic acid, purum p.a., >=99.0% (T)', 'Succinic acid, SAJ special grade, >=99.5%', '1,4-BUTANEDIOIC ACID  (SUCCINIC ACID)', 'C00042', 'D85169', 'Succinic acid, Vetec(TM) reagent grade, 98%', 'AB01332192-02', 'Q213050', 'SR-01000944556', 'J-002386', 'SR-01000944556-2', 'Z57127453', 'F2191-0239', '37E8FFFB-70DA-4399-B724-476BD8715EF0', 'Succinic acid, certified reference material, TraceCERT(R)', 'Succinic acid, puriss. p.a., ACS reagent, >=99.5% (T)', 'matrix substance for MALDI-MS, inverted exclamation markY99.5%(T)', 'Succinic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8', 'Succinic acid, matrix substance for MALDI-MS, >=99.5% (T), Ultra pure', 'Succinic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.0%', 'Succinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'Succinic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '26776-24-9', 'sodium succinate (anhydrous)', 'Nat.Succinic Acid', 'Succinic Acid (SA)', 'BBL002473', 'STK387105', 'SUCCINIC ACID HIGH PURITY GRADE 2.5KG', 'A14596', '150-90-3', 'Disodium succinate', 'SODIUM SUCCINATE', 'Disodium butanedioate', 'Succinic acid disodium salt', 'Butanedioic acid, disodium salt', 'FEMA No. 3277', 'Sodium succinate dibasic', 'C4H4Na2O4', 'Butanedioic acid disodium salt', 'V8ZGC8ISR3', 'Butanedioic acid, sodium salt (1:2)', 'Sodium succinate anhydrous', 'Soduxin', 'anhydrous sodium succinate', 'Sodium succinate, anhydrous', 'Jantaran sodny [Czech]', 'Jantaran sodny', 'Butanedioic acid disodium hexahydrate', 'MFCD00002790', 'Succinic acid, disodium salt', 'CCRIS 3700', '14047-56-4', 'EINECS 205-778-7', 'UNII-V8ZGC8ISR3', 'sodiumsuccinate', 'succinate sodium', 'Succinic acid sodium', 'Succinicaciddisodiumsalt', 'Succinic acid,sodium salt', 'disodium succinate (anh.)', 'anhydrous disodium succinate', 'SCHEMBL24440', 'Disodium succinate, >=98%', 'SODIUM SUCCINATE [MI]', 'disodium succinate (anhydrous)', 'CHEMBL3907604', 'DTXSID5059741', 'CHEBI:63675', 'DISODIUM SUCCINATE [FHFI]', 'DISODIUM SUCCINATE [INCI]', 'SODIUM SUCCINATE [MART.]', 'SUCCINATE SODIUM [WHO-DD]', 'Succinic acid disodium salt, 99%', 'AKOS015913971', 'AKOS015960584', 'CCG-266291', 'ANHYDROUS SODIUM SUCCINATE [USP-RS]', 'DS-002595', 'FT-0689142', 'S0105', 'EN300-113941', 'A884127', 'J-008755', 'Q18212116', 'Sodium succinate dibasic, purum, anhydrous, >=98.0% (NT)', 'Anhydrous Sodium Succinate, United States Pharmacopeia (USP) Reference Standard', 'succinic acid', 'Disodium succinate', '150-90-3']	118.026609	-0.0642	missing	mcebio	pluskal_mce_1D3_J24_id
NILQLFBWTXNUOE-UHFFFAOYSA-N	NILQLFBWTXNUOE	NC1(C(=O)O)CCCC1	NC1(C(=O)O)CCCC1	cycloleucine	['cycloleucine', '1-Aminocyclopentanecarboxylic acid', '52-52-8', '1-Aminocyclopentane-1-carboxylic acid', 'Cycloleucin', '1-Amino-1-cyclopentanecarboxylic acid', '1-Amino-1-carboxycyclopentane', 'CYCLO-LEUCINE', '1-Amino-cyclopentanecarboxylic acid', 'Cyclopentanecarboxylic acid, 1-amino-', 'NSC 1026', 'CB 1639', 'X 201', '1-Aminocyclopentanecarboxylate', 'WR 14,997', 'NSC1026', 'MFCD00001381', 'aminocyclopentanecarboxylic acid', '0TQU7668EI', 'CHEMBL295830', 'CHEBI:40547', 'Cycloleucine1-Amino-cyclopentanecarboxylic acid', 'NSC-1026', '1-amino-1-cyclopentane carboxylic acid', 'WR 14997', '1-amino cyclopentane carboxylic acid', '1-aminocyclopentane-1-carboxylate', '1-ammonio-1-cyclopentanecarboxylate', 'HSDB 5195', 'EINECS 200-144-6', 'BRN 0636626', 'UNII-0TQU7668EI', 'A829129', 'AI3-26442', 'Cyclopentanecarboxylic acid, 1-amino-, L-', 'Leucine, Cyclo-', '1-Aminocyclopentane carboxylic acid', 'Amino-1-cyclopentanecarboxylic acid', 'Cycloleucine, 97%', '(2E)-Decenoyl-ACP', 'Spectrum_001268', '1y1m', 'H-NH(1)cPen-OH', 'AC1OCG3T', 'Spectrum2_000931', 'Spectrum3_001514', 'Spectrum4_000340', 'Spectrum5_001136', 'CYCLOLEUCINE [MI]', 'Biomol-NT_000201', 'CYCLOLEUCINE [HSDB]', 'NCIMech_000677', 'WLN: L5TJ AZ AVQ', 'SCHEMBL8495', 'BSPBio_003187', 'CYCLOLEUCIN [WHO-DD]', 'KBioGR_000719', 'KBioSS_001748', '4-14-00-00974 (Beilstein Handbook Reference)', 'DivK1c_000723', 'SPECTRUM1502128', 'SPBio_000862', '1-amino-Cyclopentanecarboxylate', 'BPBio1_001084', 'Cyclopentanecarboxylic acid, L-', '1-Aminocyclopentanecarboxylicacid', 'Acid, aminocyclopentanecarboxylic', 'DTXSID5024475', 'HMS502E05', 'KBio1_000723', 'KBio2_001748', 'KBio2_004316', 'KBio2_006884', 'KBio3_002687', 'NILQLFBWTXNUOE-UHFFFAOYSA-', '1 Aminocyclopentanecarboxylic acid', '1-amino-1-Cyclopentanecarboxylate', 'NINDS_000723', 'HMS1921L08', 'Acid, 1-aminocyclopentanecarboxylic', 'CS-B0093', '1-amino-cyclopentane carboxylic acid', 'BBL020454', 'BDBM50070638', 'CCG-35835', 'FD1031', 'STK133034', 'ZINC00001234', 'AKOS000183252', 'AC-2700', 'CB-1639', 'DB04620', 'IDI1_000723', 'NCGC00094966-01', 'NCGC00094966-02', 'NCGC00094966-03', 'NCGC00094966-04', 'NCGC00163268-01', 'NCGC00178218-01', 'AC5', 'AS-11677', 'HY-30008', 'NCI60_000070', 'SY002601', 'Cycloleucine1-amino-cyclopentanecarboxylate', 'CYCLOPENTANECARBOXYLIC ACID, L-AMINO', 'DB-031284', 'A1063', 'AM20100281', 'NS00032521', 'EN300-39470', '1-Aminocyclopentanecarboxylic acid;Cyclolencine', 'C03969', 'Q607775', 'J-504199', 'J-802019', 'F8881-4536', 'Z234896477', '3DD7E30B-2149-43D9-A44B-7A59D546A28B', 'InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)', 'ACT04362', 'ALBB-035361', 'FT-0607341', 'cycloleucine', 'Cycloleucine', '52-52-8']	129.078979	0.3424999999999993	positive	mcebio	pluskal_mce_1D3_J24_id
QEFRNWWLZKMPFJ-UHFFFAOYSA-N	QEFRNWWLZKMPFJ	C[S+]([O-])CCC(N)C(=O)O	C[S+]([O-])CCC(N)C(=O)O	DL-Methionine sulfoxide	['DL-Methionine sulfoxide', '62697-73-8', 'methionine sulfoxide', '454-41-1', 'dl-methioninesulfoxide', '2-Amino-4-(methylsulfinyl)butanoic acid', 'Butanoic acid, 2-amino-4-(methylsulfinyl)-', 'Uethionine, S-oxide', '2-amino-4-methylsulfinylbutanoic acid', '2-Amino-4-(methylsulfinyl)butyric acid', 'Methionine, S-oxide', '2-Amino-4-(methylsulphinyl)butyric acid', 'Methionine S-oxide', 'MFCD00002620', '4241-59-2', 'BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-', 'SQ 2292', 'O74B4F6OYL', 'NSC-3084', '2-amino-4-methylsulfinyl-butanoic acid', '(1)-2-Amino-4-(methylsulphinyl)butyric acid', 'UNII-O74B4F6OYL', 'L-methionine-S-sulfoxide', 'methioninsulfoxid', 'NSC 3084', 'EINECS 207-225-5', 'EINECS 263-700-7', '2-amino-4-methanesulfinylbutanoic acid', 'BRN 1723794', 'AI3-26385', 'H-DL-Met(O)-OH', 'methionine sulfoxide, dl-', 'Methioninesulfoxide; 98%', 'bmse000397', 'L-METHIONINE_SULFOXIDE', 'SCHEMBL995666', 'CHEBI:49033', 'DTXSID60866947', 'NSC3084', 'HY-W010104A', 'AKOS002981911', 'AKOS003237046', 'AKOS022145012', 'NCGC00142606-01', '2-Amino-4-(methanesulfinyl)butanoic acid', 'BS-42288', '2-Amino-4-(methylsulfinyl)butanoic acid #', 'DB-048189', 'DB-230288', 'DL-Methionine sulfoxide, >=99.0% (NT)', 'CS-0059319', 'M0101', 'NS00015440', 'NS00080388', '(2S)-2-amino-4-methylsulfinyl-butanoic acid', 'D91281', 'EN300-366718', 'M-3220', '(2S)-2-amino-4-[(R)-methylsulfinyl]butanoate', 'A821216', 'A868394', 'J-520417', 'Q6823656', 'F05E9FBE-3980-4BE7-99D1-D9A465F9ABBE', 'Butanoic acid, 2-amino-4-(methylsulfinyl)-, (+/-)-', 'Butanoic acid, 2-amino-4-(methylsulfinyl)-, (.+/-.)-', 'BUTYRIC ACID, .ALPHA.-AMINO-.GAMMA.-(METHYLSULFINYL)-', 'dl-methionine sulphoxide', 'dl-methionine-dl-sulfoxide', 'FT-0625491', 'FT-0627958', 'FT-0753233', 'DL-Methionine sulfoxide', 'Methionine sulfoxide', '62697-73-8']	165.045964	-0.8330999999999991	both	mcebio	pluskal_mce_1D3_J24_id
QSKQVZWVLOIIEV-NSHDSACASA-N	QSKQVZWVLOIIEV	CC1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12	C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12	Ripasudil	['Ripasudil', '223645-67-8', 'K-115 free base', 'k115 Free base', 'Ripasudil free base', 'Ripasudil [INN]', 'K-115 (free base)', 'CHEMBL3426621', '4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline', '11978226XX', '(S)-4-Fluoro-5-((2-methyl-1,4-diazepan-1-yl)sulfonyl)isoquinoline', '1H-1,4-Diazepine, 1-((4-fluoro-5-isoquinolinyl)sulfonyl)hexahydro-2-methyl-, (2S)-', 'Isoquinoline, 4-fluoro-5-(((2S)-hexahydro-2-methyl-1H-1,4-diazepin-1-yl)sulfonyl)-', 'UNII-11978226XX', 'K 115 free base', 'RIPASUDIL [MI]', 'RIPASUDIL [WHO-DD]', 'SCHEMBL31542', 'GTPL10423', 'CHEBI:136046', 'DTXSID001025609', 'BCP11083', 'EX-A3647', 'BDBM50087135', 'HY-15685A', 'NSC800869', 'AKOS027338679', 'CS-3402', 'DB13165', 'NSC-800869', 'NCGC00496843-01', 'AC-36873', 'AS-35170', 'K-115 (ripasudil hydrochloride dihydrate)', 'NS00069625', 'Q21098890', '(S)-(-)-1-(4-fluoro-5-isoquinolinesulfonyl)-2-methyl-1,4-homopiperazine', '4-fluoro-5-[[(2S)-2-methyl-1, 4-diazepan-1-yl]sulfonyl]isoquinoline', 'MFCD28291829', '4-Fluoro-5-[[(2S)-2beta-methylhexahydro-1H-1,4-diazepine-1-yl]sulfonyl]isoquinoline', '887375-67-9', 'K-115', 'Ripasudil', 'Ripasudil', '887375-67-9']	323.110376	1.20997	missing	mcebio	pluskal_mce_1D3_K1_id
KGZWXTYWZFMLSQ-UHFFFAOYSA-N	KGZWXTYWZFMLSQ	NCCC(=O)NCCc1cc(O)c(O)cc1	NCCC(=O)NCCc1cc(O)c(O)cc1	N-beta-Alanyldopamine	['N-beta-Alanyldopamine', 'N(beta)-Alanyldopamine', '54653-62-2', '3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide', 'beta-alanyl-dopamine', 'NBAD (hydrochloride)', 'N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide', 'C11H16N2O3', 'SCHEMBL9476748', 'DTXSID20203112', 'CHEBI:125666', 'AKOS016024001', '3-Amino-N-(3,4-dihydroxyphenethyl)propanamide', 'BRD-K90711641-001-01-1', 'Q27216276', 'Propanamide, 3-amino-N-(2-(3,4-dihydroxyphenyl)ethyl)-', 'HJ1', '58077-93-3', 'N-β-alanyldopamine (hydrochloride)', 'N-beta-alanyldopamine (hydrochloride)', 'N-|A-alanyldopamine (hydrochloride)', '3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide;hydrochloride', 'Propanamide, 3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]-, hydrochloride (1:1)', '3-Amino-N-(3,4-dihydroxyphenethyl)propanamide hydrochloride', 'N-beta-alanyldopamine hydrochloride', 'HY-136537A', 'MS-23675', 'CS-0130388', 'N-beta-Alanyldopamine', 'N-β-alanyldopamine (hydrochloride)', '58077-93-3']	224.116092	-0.8742299999999992	missing	mcebio	pluskal_mce_1D3_K1_id
HEBKCHPVOIAQTA-NGQZWQHPSA-N	HEBKCHPVOIAQTA	OCC(O)C(O)C(O)CO	OC[C@@H](O)C(O)[C@@H](O)CO	xylitol	['xylitol', 'ribitol', 'adonitol', '488-81-3', '87-99-0', 'Xylite', 'D-Xylitol', 'Adonite', 'Adonit', 'D-ribitol', 'Xyliton', 'Eutrit', 'Klinit', 'Xylite (sugar)', 'Kannit', 'Xylit', 'Newtol', '1,2,3,4,5-pentanepentol', 'Pentitol', '(2R,3s,4S)-pentane-1,2,3,4,5-pentol', 'Fluorette', 'Xylisorb', 'Kylit', 'meso-ribitol', 'xylo-Pentitol', 'L-ribitol', '(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol', 'Xylitab 300', 'meso-xylitol', 'L-xylitol', 'D-Adonitol', 'Xylitol, d-', 'Xylitol cm 90', 'Ribitol (Adonitol)', 'CHEBI:15963', 'CHEBI:17151', '(2S,4R)-pentane-1,2,3,4,5-pentol', '1,2,3,4,5-Pentahydroxypentane', '2,3-DihydroAcrivastine', '(2R,3r,4S)-pentane-1,2,3,4,5-pentol', 'xylo-Pentane-1,2,3,4,5-pentol', '2,3-Dihydro Acrivastine', 'C-xylidex cr 16055', '16277-71-7', '87849-01-2', '353ZQ9TVDA', 'VCQ006KQ1E', 'INS NO.967', 'Xylooligosaccharide', 'INS-967', 'MFCD00064291', 'MFCD00064292', 'NSC-25283', 'E-967', '4-01-00-02832 (Beilstein Handbook Reference)', 'Adonitol;Adonite', 'EINECS 201-788-0', 'NSC 25283', 'UNII-353ZQ9TVDA', 'UNII-VCQ006KQ1E', 'DTXSID7042514', 'BRN 1720523', 'Adonito', 'Xylitol [INN:BAN:JAN:NF]', 'NSC-16868', 'DL-Arabinit', 'Xylitol C', 'HSDB 7967', 'Xylitab DC', '(2R,3S,4S)-Pentane-1,2,3,4,5-pentaol', 'Wood sugar alcohol', 'RB0', 'Xylitol, Meso-xylitol, C-Xylidex CR 16055, DL-Xylitol, Eutrit, Fluorette, Klinit, Kylit, NSC 25283, Wood sugar alcohol, X 0018, Xylisorb, Xylisorb 300, Xylisorb 700, Xylit, Xylit XC, Xylitab 100, Xylitab 300, Xylitab DC, Xylite, Xylite (sugar), Xylitol C, Xylitol CM 90, Xylitol P, Xyliton, meso-Xylitol, xylo-Pentitol', 'Xylitol,(S)', 'EINECS 207-685-7', 'Adonitol (7CI)', 'Xylisorb 300', 'Xylisorb 700', 'NSC 16868', 'Xylitab 100', 'RIBO-PENTITOL', 'BRN 1720524', 'D-ribitol (incorrect)', 'L-ribitol (incorrect)', 'Adonitol, >=99%', 'E967', '(2R,4S)-pentane-1,2,3,4,5-pentol', 'XYLITOL [VANDF]', 'XYLITOL [INCI]', 'Xylitol, >=99%', 'ADONITOL [MI]', 'XYLITOL [FCC]', 'XYLITOL [JAN]', 'XYLITOL [II]', 'XYLITOL [MI]', 'XYLITOL [MART.]', 'XYLITOL [USP-RS]', 'XYLITOL [WHO-DD]', 'bmse000062', 'bmse000129', 'bmse000886', 'Epitope ID:114702', 'Epitope ID:114703', 'EC 201-788-0', 'SCHEMBL4250', 'Xylitol, analytical standard', 'SCHEMBL15318', 'MLS002695898', 'CHEMBL96783', 'Ribitol (6CI,8CI,9CI)', 'XYLITOL [EP IMPURITY]', 'XYLITOL [EP MONOGRAPH]', 'QSPL 191', 'SCHEMBL1924966', 'CHEMBL1865120', 'CHEMBL3137744', 'DTXCID5022514', 'HEBKCHPVOIAQTA-NGQZWQHPSA-N', 'HEBKCHPVOIAQTA-SCDXWVJYSA-N', 'DTXSID601032335', 'HY-N0538', 'Tox21_201056', 's2612', 's4546', 'AKOS015903403', 'AKOS015915193', 'CCG-214167', 'CCG-266218', 'CS-6043', 'DB01904', 'DB11195', 'DB14704', 'CAS-87-99-0', 'NCGC00165982-01', 'NCGC00165982-02', 'NCGC00258609-01', 'NCGC00390798-01', 'Adonitol, BioXtra, >=99.0% (HPLC)', 'AS-55964', 'DS-11416', 'SMR001562099', 'HY-100582', 'Xylitol, Vetec(TM) reagent grade, >=99%', 'A0171', 'NS00074292', 'NS00098970', 'SW220290-1', 'X0018', 'A-3000', 'Adonitol, BioReagent, suitable for cell culture', 'C00379', 'C00474', 'X-7000', 'EN300-7377714', 'EN300-7424092', 'WURCS=2.0/1,1,0/[h212h]/1/', 'WURCS=2.0/1,1,0/[h222h]/1/', 'A842433', 'Q212093', 'Q416534', 'Xylitol, European Pharmacopoeia (EP) Reference Standard', 'Z1255486336', '5DCF4F57-E023-469A-B4F3-91E8349A6705', 'Xylitol, United States Pharmacopeia (USP) Reference Standard', '6684F574-C267-40CB-8828-12F2550E58D0', 'Xylitol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Xylite 1000 microg/mL in Acetonitrile:Water', 'Adonitol; Adonite', 'xylitol', 'Ribitol', '488-81-3']	152.068473	-2.9463000000000004	missing	mcebio	pluskal_mce_1D3_K1_id
SQKUFYLUXROIFM-UHFFFAOYSA-N	SQKUFYLUXROIFM	Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O	Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O	FODIPIR	"['FODIPIR', '118248-91-2', 'DPDP', 'P28BIW0UTB', '2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]acetic acid', ""Glycine, N,N'-1,2-ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)-"", 'Fodipir [USAN]', 'Fodipir [USAN:INN]', 'UNII-P28BIW0UTB', 'Fodipir (USAN/INN)', 'FODIPIR [INN]', 'SCHEMBL1004581', 'CHEMBL1208640', 'DTXSID1043960', 'BCP30370', 'NSC766818', 'AKOS040744240', 'NSC-766818', ""N,N'-1,2-Ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)glycin)"", 'HY-108869', 'CS-0031193', 'NS00002640', 'D04241', 'G12775', 'Q27286033', ""N,N'-1,2-ETHANEDIYLBIS(N-((3-HYDROXY-2-METHYL-5-((PHOSPHONOOXY)METHYL)-4-PYRIDINYL)METHYL)GLYCINE)"", ""N,N'-1,2-Ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)glycine); N,N'-Ethylenebis(N-((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl)methyl)glycine) 5,5'-bis(dihydrogen phosphate)"", ""N,N'-Ethylenebis(N-((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl)methyl)glycine) 5,5'-bis(dihydrogenphosphate)"", 'FODIPIR', 'Fodipir', '118248-91-2']"	638.139025	-1.0564399999999976	missing	mcebio	pluskal_mce_1D3_K1_id
ILRCGYURZSFMEG-RKQHYHRCSA-N	ILRCGYURZSFMEG	OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Salidroside	['Salidroside', '10338-51-9', 'Rhodioloside', 'Rhodosin', 'sallidroside', 'salidroside, (-)-', 'Glucopyranoside, p-hydroxyphenethyl', 'Tyrosol glucoside', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-3,4,5-triol', 'UNII-M983H6N1S9', '2-(4-Hydroxyphenyl)ethyl beta-D-glucopyranoside', 'DTXSID4049034', 'M983H6N1S9', 'MFCD00210553', 'NSC-741643', '8-O-b-D-glucoside of tyrosol', 'CHEBI:9009', 'CHEMBL465208', 'DTXCID9028960', 'beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl', 'NSC 741643', 'p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside', 'SALIDROSIDE (USP-RS)', 'SALIDROSIDE [USP-RS]', 'CAS-10338-51-9', 'Salidroside?', 'Salidroside,(S)', 'NCGC00169145-02', 'pyran-3,4,5-triol', '2-(4-hydroxyphenyl)ethyl-beta-d-glucopyranoside', 'salidroside (rhodioloside)', 'beta-D-glucopyranoside, 2-(4-hydroxyphenyl)ethyl-', 'MLS006010734', 'SCHEMBL148079', 'MEGxp0_000478', 'Salidroside, analytical standard', 'ACon1_000366', 'p-Hydroxyphenethyl glucopyranoside', '2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3,4,5-triol', 'ILRCGYURZSFMEG-RKQHYHRCSA-N', 'HMS3884N15', 'AMY22501', 'HY-N0109', 'Tox21_113565', '(4-hydroxyphenethoxy)tetrahydro-2H-', 'BDBM50269651', 'NSC741643', 's2396', '4-hydroxyphenyl-2-ethylglucopyranoside', 'AKOS015895134', 'Tox21_113565_1', 'AC-6071', 'CCG-267467', 'CS-5300', 'Salidroside, >=95% (LC/MS-ELSD)', 'NCGC00169145-01', 'NCGC00169145-03', '1ST40052', 'SMR001294679', 'TYROSOL alpha-(beta-D-GLUCOPYRANOSIDE)', 'SW219124-1', '2-(4-Hydroxyphenyl)ethyl ?-D-glucopyranoside', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-', 'C06046', 'A800725', 'SALIDROSIDE (CONSTITUENT OF RHODIOLA ROSEA)', 'Q-100031', 'Q7404463', 'TYROSOL .ALPHA.-(.BETA.-D-GLUCOPYRANOSIDE)', 'BRD-K66030860-001-01-0', 'Salidroside, primary pharmaceutical reference standard', '2-(4-HYDROXYPHENYL)ETHYL-.BETA.-D-GLUCOPYRANOSIDE', 'SALIDROSIDE (CONSTITUENT OF RHODIOLA ROSEA) [DSC]', '.BETA.-D-GLUCOPYRANOSIDE, 2-(4-HYDROXYPHENYL)ETHYL-', 'Salidroside, United States Pharmacopeia (USP) Reference Standard', '(2R,3R,4S,5S,6R)-2-[2-(4-hydroxyphenyl)ethoxy]-6-methylol-tetrahydropyran-3,4,5-triol', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3,4,5-triol', 'Salidroside - Rhodioloside', '2-(4-Hydroxyphenyl)ethyl bet.-D-glucopyranoside', 'Salidroside', 'Salidroside', '10338-51-9']	300.120903	-1.7659200000000002	missing	mcebio	pluskal_mce_1D3_K1_id
NSKGQURZWSPSBC-VVPCINPTSA-N	NSKGQURZWSPSBC	NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O	NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	ribostamycin	['ribostamycin', 'Vistamycin', '25546-65-0', 'Hetangmycin', 'Xylostatin', 'Antibiotic SF 733', 'Ribostamicina', 'Ribostamycine', 'Ribostamycinum', 'ribostamycin A', 'SF 733', 'SF-733', 'Ribastamin', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol', 'Ribostamycin sulfate salt', '2Q5JOU7T53', 'CHEBI:45257', 'Bu 1709', 'Dekamycin IV', 'NSC138925', 'Ribostamycin (INN)', 'NSC-138925', 'RIBOSTAMYCIN [INN]', 'Ribostamycin [INN:BAN]', 'Ribostamycine [INN-French]', 'Ribostamycinum [INN-Latin]', 'Ribostamicina [INN-Spanish]', '(1R,2R,3R,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', 'EINECS 247-091-5', 'NSC 138925', 'BRN 1357280', 'UNII-2Q5JOU7T53', 'RIO', 'RIBOSTAMYCIN [MI]', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(beta-D-ribofuranosyl-(1-5))-2-deoxy-', 'RIBOSTAMYCIN [WHO-DD]', 'CHEMBL221572', 'SCHEMBL1649929', 'DTXSID6048541', 'GTPL12161', 'NSKGQURZWSPSBC-VVPCINPTSA-N', 'DB03615', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)- O-(beta-D-ribofuranosyl-(1-5))-2-deoxy-', 'O-2,6-Diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->4)-O-(beta-D-ribofuranosyl-(1->5))-2-deoxystreptamine', 'O-2,6-Diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(beta-D-ribofuranosyl-(1-5))-2-deoxystreptamine', 'HY-142127', 'CS-0378913', 'NS00011533', 'C01759', 'D08478', 'EN300-19766281', '(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', '(2R, 3S, 4R, 5R, 6R)-5-amino-2-(aminomethyl)-6-[(1R, 2R, 3S, 4R, 6S)-4, 6-diamino-2-[(2S, 3R, 4S, 5R)-3, 4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3, 4-diol', '(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2-(((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-', 'O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXYSTREPTAMINE', 'O-2,6-Diamino-2,6-dideoxy-.alpha.-D-glucopyranosyl-(1->4)-O-[.beta.-D-ribofuranosyl-(1->5)]-2-deoxy-D-streptamine', '53797-35-6', 'Ribostamycin (sulfate)', 'Ribostamycin sulfate', 'Landamycine', 'Ribomycine', 'Ribostamin', 'Vistamycin Sulfate', 'SF 733 antibioic sulfate', 'Ribostamycin sulfate [JAN]', 'QFN1QU7PEN', 'Riboflavine sulfate', '(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2-(((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol xsulfate', '74195-65-6', 'Ribostamycin sulphate', 'UNII-QFN1QU7PEN', 'NSC-758642', 'Vistamycin (TN)', 'EINECS 258-783-1', 'IBISTACIN', 'MANDAMYCINE', 'ribostamycin A sulfate', 'Ribostamycin sulfate (JP17)', 'CHEMBL3138633', 'CHEBI:10003', 'RIBOSTAMYCIN SULFATE [MI]', 'HY-B1228', 'MFCD23380549', 'RIBOSTAMYCIN SULFATE [WHO-DD]', 'AKOS015901124', 'CS-4848', 'NSC 758642', 'R0194', 'D02209', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2-(((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol sulfate', 'O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(.BETA-D-RIBOFURANOSYL-(1->5))-2-DEOXY-D-STREPTAMINE SULFATE', 'Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(beta-D-ribofuranosyl-(1-5))-2-deoxy-, sulfate', 'Vistamycin (sulfate)', 'ribostamycin', 'Ribostamycin (sulfate)', '53797-35-6']	454.227493	-6.6523	missing	mcebio	pluskal_mce_1D3_K1_id
OTTXIFWBPRRYOG-UHFFFAOYSA-N	OTTXIFWBPRRYOG	O=C(O)CCCC(O)C(=O)O	O=C(O)CCCC(O)C(=O)O	2-Hydroxyhexanedioic acid	['2-Hydroxyhexanedioic acid', '2-Hydroxyadipic acid', '18294-85-4', 'Hexanedioic acid, 2-hydroxy-', '2-Hydroxyadipate', '2-hydroxy-Hexanedioic acid', 'Hexanedioic acid, hydroxy-', '2-Hydroxyhexanedioicacid', 'alpha-Hydroxyadipic acid', 'DL-2-Hydroxyadipic acid', '2,3,4-Trideoxyhexaric acid', 'MFCD18642136', '(2S)-2-HYDROXY-HEXANEDIOIC ACID', 'a-hydroxyadipic acid', 'a-Hydroxyadipate', '2-hydroxy-adipate', 'alpha-Hydroxyadipate', 'DL-2-Hydroxyadipate', '2-hydroxy-adipic acid', '2-hydroxy-hexanedioate', '2,3,4-Trideoxyhexarate', '?-HYDROXYADIPIC ACID', 'R89QH9TSX6', 'SCHEMBL59279', 'CHEBI:17023', 'DTXSID20864823', 'AC1615', 'LMFA01170049', 'AKOS006372784', 'SB84115', 'CS-12610', 'PD102013', 'SY122581', 'DB-330374', 'HY-113101', 'CS-0059570', 'NS00124189', 'C02360', 'Q27102177', '856E4286-C271-496F-99EC-2221665B7C1B', 'FT-0700766', '2-Hydroxyhexanedioic acid', '2-Hydroxyadipic acid', '18294-85-4']	162.052823	-0.3132	missing	mcebio	pluskal_mce_1D3_K1_id
DHPRQBPJLMKORJ-XRNKAMNCSA-N	DHPRQBPJLMKORJ	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	chlortetracycline	['chlortetracycline', '57-62-5', '7-Chlorotetracycline', 'Chlorotetracycline', 'AUREOMYCIN', 'Acronize', 'Chlormax', 'Clortetraciclina', 'Chlortetracyclinum', 'Aureomycin A-377', 'Biomycin', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Duomycin', 'WCK1KIQ23Q', 'Aureomykoin', 'Chrysomykine', 'Aureocina', 'Biomitsin', 'Flamycin', 'Uromycin', 'Biomycin a', 'CHEBI:27644', 'CTC (abtibiotic)', 'Tri-chlortetracycline', 'MFCD00864876', 'Aureomycin (TN)', 'Chlortetracycline (INN)', 'CHLORTETRACYCLINE [INN]', 'Caswell No. 219B', 'UNII-WCK1KIQ23Q', 'Aueromycin', 'Chlortetracycline [INN:BAN]', 'Chlortetracyclinum [INN-Latin]', 'Clortetraciclina [INN-Spanish]', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-', 'EINECS 200-341-7', 'EPA Pesticide Chemical Code 006301', 'Spectrum_000727', 'Spectrum_001315', 'Prestwick0_000145', 'Prestwick1_000145', 'Prestwick2_000145', 'Spectrum2_000802', 'Spectrum3_000348', 'Spectrum4_001001', 'Spectrum4_001791', 'Spectrum5_000461', 'Spectrum5_001870', 'Pig liver-Chlortetracycline', 'SCHEMBL3110', 'PIG KIDNEY (CTC free)', 'PIG MUSCLE (CTC free)', 'SCHEMBL62861', 'BSPBio_002015', 'KBioGR_001461', 'KBioGR_002364', 'KBioSS_001207', 'KBioSS_001795', 'CHLORTETRACYCLINE [MI]', 'DivK1c_000253', 'SPBio_000663', 'SPBio_002189', '722 - Tetracyclines in pork', 'CHEMBL404520', 'SCHEMBL4099094', 'CHEMBL1622557', 'DTXSID9022811', 'SCHEMBL19981439', 'CHLORTETRACYCLINE [VANDF]', 'HMS500M15', 'HY-B1327A', 'KBio1_000253', 'KBio2_001207', 'KBio2_001795', 'KBio2_003775', 'KBio2_004363', 'KBio2_006343', 'KBio2_006931', 'KBio3_001235', 'CHLORTETRACYCLINE [MART.]', 'DHPRQBPJLMKORJ-XRNKAMNCSA-N', 'NINDS_000253', 'CHLORTETRACYCLINE [WHO-DD]', '(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'RKL10090', 'LMPK07000004', 'CHLORTETRACYCLINE [GREEN BOOK]', 'AKOS027381845', 'CCG-269531', 'CHLORTETRACYCLINE [EP IMPURITY]', 'DB09093', 'IDI1_000253', 'NCGC00178862-01', 'NCGC00178862-04', 'E702', 'SBI-0051312.P003', 'CS-0013541', 'LYMECYCLINE IMPURITY G [EP IMPURITY]', 'NS00001931', 'C06571', 'D07689', 'H10649', 'AB00643434_03', 'EN300-19651945', 'Q417948', 'Q-200843', '(4S,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '64-72-2', 'Chlortetracycline (hydrochloride)', 'Chlortetracycline hydrochloride', 'Isphamycin', 'Aureociclina', 'Chlorotetracycline hydrochloride', 'Aureocycline', 'Aureocarmyl', 'Auxeomycin', 'Clorocipan', 'Fermycin Soluble', 'Aureomycin monohydrochloride', 'Aureomycin hydrochloride', 'B-Aureo', 'Tetra 5', 'Chlortetracycline HCl', 'CLTC', 'Biomycin hydrochloride', '7-Chlorotetracycline hydrochloride', 'Biomitsin hydrochloride', 'Psittacin hydrochloride', 'NSC-13252', 'Chlortetracyclinium chloride', 'Alexomycin', 'Chlortetracycline, monohydrochloride', '7-Chlorotetracycline monohydrochloride', 'NSC13252', 'U-6780', 'O1GX33ON8R', 'DTXSID2045076', '7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride', '64-72-2 (HCl)', '(4S,4AS,5AS,6S,12AS)-7-CHLORO-4-(DIMETHYLAMINO)-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE HYDROCHLORIDE', 'Aurofac 100', 'Aureovit 12C80', 'DTXCID0025076', 'Pennchlor 64', 'EINECS 200-591-7', 'Clorotetraciclina cloridrato', 'Clorotetraciclina cloridrato [Italian]', 'UNII-O1GX33ON8R', 'Tetracycline, 7-chloro-, hydrochloride', 'CLTC 100 MR', 'C22H24Cl2N2O8', 'AI3-50126', 'SR-05000001588', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride', 'Alexomycin [USAN]', 'MFCD26142699', 'Chlortetracycline hydrochloride [USP:BAN]', 'CAS-64-72-2', 'NCGC00016289-01', 'SCHEMBL3841', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S,4aS,5aS,6S,12aS)-', 'MLS001304009', 'MLS006011591', 'SPECTRUM1500186', 'UNII-SL2PE81977', 'Chlorotetracycline hydrochloride 100 microg/mL in Acetonitrile/Water', 'Chlortetracyclini hydrochloridum', 'CHEMBL2146063', 'HMS1568M12', 'HMS1920M07', 'Pharmakon1600-01500186', 'SL2PE81977', 'HY-B1327', 'Tox21_110353', 'Tox21_301710', 'CCG-39737', 'NSC756691', 'AKOS015960769', 'CS-4853', 'DS-3304', 'NSC-756691', 'NCGC00256236-01', '165101-50-8', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-', 'AC-12254', 'SMR000387083', 'SMR004703365', 'Chlortetracycline hydrochloride (JAN/USP)', 'CHLORTETRACYCLINE HYDROCHLORIDE [MI]', 'C3458', 'CHLORTETRACYCLINE HYDROCHLORIDE [JAN]', 'CHLORTETRACYCLINE HYDROCHLORIDE [VANDF]', 'CHLORTETRACYCLINE HYDROCHLORIDE [MART.]', 'CHLORTETRACYCLINE HYDROCHLORIDE [USP-RS]', 'CHLORTETRACYCLINE HYDROCHLORIDE [WHO-DD]', 'CHLORTETRACYCLINE HYDROCHLORIDE [WHO-IP]', 'D02255', 'U 82127', 'U-82127', 'CHLORTETRACYCLINE HYDROCHLORIDE [GREEN BOOK]', 'SR-05000001588-2', 'U 82,127', 'U-82,127', 'CHLORTETRACYCLINE HYDROCHLORIDE [EP MONOGRAPH]', 'CHLORTETRACYCLINE HYDROCHLORIDE [USP IMPURITY]', 'CHLORTETRACYCLINE HYDROCHLORIDE [USP MONOGRAPH]', 'CHLORTETRACYCLINI HYDROCHLORIDUM [WHO-IP LATIN]', 'Q27285204', 'WLN: L E6 C666 BV FV CU GUTTT&J DQ EQ GVZ HQ IN1&1 MQ M1 OG RQ &GH', '(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride', '2-NAPHTHACENECARBOXAMIDE, 7-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, MONOHYDROCHLORIDE (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-', '2-Naphthacenecarboxamide,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride', '2-Naphthacenecarboxamide,7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride,(4S,4aS,5aS,6S,12aS)-', '7-Chloro-4-dimethylamino-1,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacene-carboxamide, hydrochloride', '7-Chlorotetracycline (hydrochloride)', 'chlortetracycline', 'Chlortetracycline (hydrochloride)', '64-72-2']	478.114293	-0.2894299999999992	missing	mcebio	pluskal_mce_1D3_K1_id
JBDGDEWWOUBZPM-UHFFFAOYSA-N	JBDGDEWWOUBZPM	Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br	Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br	ambroxol	['ambroxol', '18683-91-5', '107814-37-9', 'rac-cis-Ambroxol', '36557-04-7', 'Ambroxol Base', '4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol', 'Ambroxolum', 'Bisolvon metabolite VIII', 'Bromhexine-metabolite VIII', 'NA-872', 'Tabcin', 'trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol', 'Ambroxol, cis-', 'cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol', 'Ambroxol [INN]', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, trans-', 'trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol', 'trans-4-((2-Amino-3,5-dibromobenzyl)amine)cyclohexanol', 'QH6ZT6J071', 'Cyclohexanol, 4-((2-amino-3,5-dibromobenzyl)amino)- (E)-', 'N-(2-Amino-3,4-dibromocyclohexyl)-trans-4-aminocyclohexanol', '4-Hydroxydemethylbromhexine, cis-', 'N-(trans-4-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)-amine', 'N-(trans-p-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)amine', '1217679-83-8', 'Ambroxol (INN)', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, trans-', '200168S0CL', 'trans-4-[(2-amino-3,5-dibromobenzyl)amino]cyclohexanol', 'N-(2-Amino-3,4-dibromociclohexil)-trans-4-aminociclohexanol', 'N-(trans-4-Hidroxiciclohexil)-(2-amino-3,5-dibromobencil)amina', 'Ambroxol [INN:BAN]', 'cis-4-(((2-Amino-3,5-dibromophenyl)methyl)amino)cyclohexanol', 'Ambroxolum [INN-Latin]', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, cis-', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, trans- (9CI)', 'Bromhexine Metabolite VIII', 'NCGC00016781-04', 'EINECS 242-500-3', 'CAS-23828-92-4', 'Amboxol', 'cis-Ambroxol', 'SR-05000001463', 'UNII-200168S0CL', 'Tabcin (TN)', 'Spectrum_001346', 'AMBROXOL [MI]', 'Prestwick0_000366', 'Prestwick1_000366', 'Prestwick2_000366', 'Prestwick3_000366', 'Spectrum2_001518', 'Spectrum3_000955', 'Spectrum4_001068', 'Spectrum5_001021', 'trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol [Spanish]', 'N-(2-Amino-3,4-dibromociclohexil)-trans-4-aminociclohexanol [Spanish]', 'AMBROXOL [WHO-DD]', 'EC 242-500-3', 'N-(trans-4-Hidroxiciclohexil)-(2-amino-3,5-dibromobencil)amina [Spanish]', 'UNII-QH6ZT6J071', 'Oprea1_766685', 'SCHEMBL18702', 'BSPBio_000491', 'KBioGR_001396', 'KBioSS_001826', 'MLS001306470', 'DivK1c_000027', 'SCHEMBL423712', 'SPBio_001595', 'SPBio_002412', 'BPBio1_000541', 'CHEMBL153479', 'SCHEMBL7855003', '4-[(2-amino-3,5-dibromo-phenyl)methylamino]cyclohexanol', 'CHEMBL1477775', 'DTXSID8022583', 'SCHEMBL21765132', 'BCBcMAP01_000092', 'CHEBI:92994', 'GTPL10692', 'KBio1_000027', 'KBio2_001826', 'KBio2_004394', 'KBio2_006962', 'KBio3_002050', 'DTXSID60860228', 'CHEBI:135590', 'JBDGDEWWOUBZPM-XYPYZODXSA-N', 'NINDS_000027', '4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol', 'HMS2089D06', 'HMS2231B19', 'HMS3373J22', 'HMS3886M18', 'BCP04489', 'HY-B1039', 'BDBM50395322', 'MFCD00242702', 'MFCD28143339', 's5710', 'AKOS005530704', 'AKOS015889660', 'AKOS027338704', 'AC-8362', 'Ambroxol hydrochloride impurity D [EP]', 'BCP9000283', 'CCG-207907', 'CS-4558', 'DB06742', 'SB17463', 'SB82866', 'IDI1_000027', 'SMP1_000014', 'NCGC00016781-01', 'NCGC00016781-02', 'NCGC00016781-08', 'NCGC00159399-02', 'NCGC00371077-02', 'AS-56023', 'SMR000718792', 'VS-02240', '4-HYDROXYDEMETHYLBROMHEXINE, TRANS-', 'BCP0726000066', 'SBI-0051766.P002', 'AB00514663', 'CS-0323348', 'FT-0622261', 'FT-0630430', 'FT-0661549', 'NS00005443', 'NS00073281', 'D07442', 'AB00053639_13', 'AB01275465-01', 'A813089', 'EN300-18524079', 'Q221637', 'SR-05000001463-1', 'AMBROXOL HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'BRD-K11223672-003-03-7', 'BRD-K11223672-003-04-5', 'BRD-K56558538-003-02-8', '4-[(2-amino-3,5-dibromophenyl)methylamino-]cyclohexanol', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexanol', '(1s,4s)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexanol', '4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol, trans-', '(1r,4r)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol', 'trans-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexanol', '(1r,4r)-4-{[(2-Amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol', 'Ambroxol EP Impurity D (cis-Ambroxol HCl/ Acebrophylline Impurity D)', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromo-phenyl)methyl]amino]-, trans', '4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol', 'rac-cis-Ambroxol-[d5]', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-', 'ALBB-022461', 'BBL009896', 'STK711075', '4-(2-amino-3,5-dibromobenzylamino)cyclohexanol', '23828-92-4', 'Ambroxol (hydrochloride)', 'Ambroxol hydrochloride', 'Ambroxol HCl', 'Mucoangin', 'Mucosolvan', '1384955-66-1', '1146648-86-3', 'Ambroxolhydrochloride', '15942-05-9', 'Lasolvan', 'trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride', 'Ambroxol Impurity D HCl', '4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol hydrochloride', 'cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride', 'Ambroxol Hydrochloride [JAN]', 'Ambroxol  hydrochloride', 'Ambroxol hydrochloride, cis-', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;hydrochloride', 'CC995ZMV90', 'R3593UZ7HS', 'DTXSID2045442', 'Ambroxol impurity D hydrochloride', 'MFCD00078932', 'NSC-758224', 'Ambroxol hydrochloride (JAN)', 'Ambroxol hydrochloride 100 microg/mL in Acetonitrile', 'Mucolear', 'Ambroxol lozenge', 'Cis-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol Hydrochloride', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, hydrochloride (1:1), cis-', 'SMR000875269', 'NA 872 hydrochloride', 'UNII-CC995ZMV90', 'Lazolvan', 'Ponophen', '4-(2-amino-3,5-dibromobenzylamino)cyclohexanol hydrochloride', 'CCRIS 8686', 'Mucosolvan-L', 'Mucosal-L', 'trans-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol Hydrochloride', 'Hustless (TN)', 'Prestwick_717', 'EINECS 245-899-2', 'UNII-R3593UZ7HS', 'SCHEMBL99455', 'Ambroxol Hydrochloride ,(S)', 'Ambroxol hydrochloride, 98%', 'MLS001333105', 'MLS001333106', 'MLS002153788', 'SPECTRUM1503080', '(E)-4-HDMB', 'NA-872ET', 'CHEMBL1514634', 'DTXCID0025442', 'CHEBI:31198', 'HY-B1039A', 'DTXSID60936098', 'EXR-202', 'HMS1569I13', 'HMS1922C19', 'Pharmakon1600-01503080', 'AMBROXOL HYDROCHLORIDE [MI]', '4-((2-amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride', 'BCP04490', 'Tox21_110607', 'AC-024', 'CCG-39174', 'NSC758224', 's3064', '(1r,4r)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride', 'AKOS015895175', 'AKOS015951294', 'AKOS024462505', 'AMBROXOL HYDROCHLORIDE [MART.]', 'AMBROXOL HYDROCHLORIDE [WHO-DD]', 'BCP9000284', 'CCG-220366', 'KS-5248', 'NSC 758224', 'NCGC00016781-03', 'NCGC00092387-01', 'NCGC00094999-01', 'NCGC00094999-02', 'BA166015', 'SY052506', 'Ambroxol hydrochloride, analytical standard', 'BCP0726000073', 'AMBROXOL HYDROCHLORIDE [EP IMPURITY]', 'AMBROXOL HYDROCHLORIDE [EP MONOGRAPH]', 'CS-0013219', 'FT-0630506', 'SW198832-2', 'A16398', 'D01479', 'H11915', 'A816928', 'SR-01000837516', 'Q-100980', 'SR-01000837516-3', 'SR-05000001463-2', 'Q27275396', 'Ambroxol  hydrochloride pound EP2001/CP2000 pound(c)', 'F1131-0002', 'Ambroxol Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'trans-4-(2-Amino-3,5-dibromobenzylamino)cyclohexanol hydrochloride', '(1r,4r)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol hydrochloride', '(1R,4R)-4-(2-amino-3,5-dibromobenzylamino)cyclohexanol hydrochloride', '4-[(2-amino-3,5-dibromobenzyl)amino]cyclohexanol hydrochloride, AldrichCPR', 'Ambroxol hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Cyclohexanol, 4-((2-amino-3,5-dibromobenzyl)amino)-, hydrochloride, trans-', 'Cyclohexanol, 4-(N-(2-amino-3,5-dibromobenzyl)amino)-, hydrochloride (E)-', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, hydrochloride', 'Cyclohexanol,4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-,hydrochloride', 'trans-4-((2-Amino-3,5-dibromobenzyl)-amino)cyclohexanol hydrochloride', '4-{[(2-Amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol--hydrogen chloride (1/1)', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, monohydrochloride, trans-', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, hydrochloride (1:1), trans-', 'IMP. D (EP): CIS-4-[(2-AMINO-3,5-DIBROMOBENZYL)AMINO]-CYCLOHEXANOL HCL', 'trans-4-(((2-Amino-3,5-dibromophenyl)methyl)amino)cyclohexan-1-ol hydrochloride', 'trans-4-[[(2-Amino-3,5-dibromo-phenyl)methyl]amino]-cyclohexanol hydrochloride', 'trans-4-[[(2-Amino-3,5-dibromophenyl)methyl]amino]cyclohexanol hydrochloride', 'NA-872 (hydrochloride)', 'ambroxol', 'Ambroxol (hydrochloride)', '23828-92-4']	375.978587	2.7515800000000006	missing	mcebio	pluskal_mce_1D3_K1_id
BZQFBWGGLXLEPQ-UHFFFAOYSA-N	BZQFBWGGLXLEPQ	NC(COP(=O)(O)O)C(=O)O	NC(COP(=O)(O)O)C(=O)O	dl-O-Phosphoserine	['dl-O-Phosphoserine', '17885-08-4', 'O-Phospho-DL-serine', 'DL-Serine dihydrogen phosphate', 'Serophen', 'Energoserina', 'serine, O-phosphono-', 'P-serine', 'o-Phosphonoserine', '2-amino-3-phosphonooxypropanoic acid', 'DL-O-Phosphorylserine', 'DL-Serine monophosphoric acid', 'phosphorylserine', 'DL-Phosphoserine', '3-phospho-serine', 'serine-3-phosphate', '2-amino-3-(phosphonooxy)propanoic acid', 'serine phosphate', '3-phospho-1-serine', 'DL-O-Serine phosphate', 'DL-SOP', 'H-D-Ser(POH)-OH', 'DL-2-Amino-3-hydroxypropanoic acid 3-phosphate', '6GV29P6OZA', 'DL-Serine, dihydrogen phosphate (ester)', 'H-DL-Ser(H2PO3)-OH', 'CHEBI:37712', 'NSC-90791', 'H-Ser(POH)-OH', 'PHOSPHOSERINE, DL-', 'UNII-6GV29P6OZA', 'o-phosphoserin', 'seryl phosphate', 'P-ser', 'serine-3-p', '3-P-serine', 'EINECS 241-834-7', 'NSC 90791', 'DL-Serine monophosphorate', 'SCHEMBL6847', '2-amino-3-(oxyphosphinyloxyphosphinyl)propanoic acid', 'CHEMBL180002', 'DTXSID00859358', 'SERINE PHOSPHATE [WHO-DD]', 'NSC90791', 'MFCD00021723', 'AKOS015998288', 'HY-15130', 'O-Phospho-DL-serine, >=98.0% (NT)', '(R)-2-amino-3-(phosphonooxy)propanoicacid', 'DB-044343', 'CS-0003781', 'NS00014359', 'Serine, dihydrogen phosphate (ester) (9CI)', 'F82024', 'L000353', 'SERINE, DIHYDROGEN PHOSPHATE (ESTER), DL-', 'Serine, dihydrogen phosphate (ester), DL- (8CI)', 'SR-01000075466', '(RS)-2-AMINO-3-PHOSPHONOOXY PROPANOIC ACID', 'SR-01000075466-1', 'phosphoserine', '3-(Phosphonooxy)-2-aminopropanoic acid', 'FT-0625495', 'FT-0628015', 'FT-0695862', 'FT-0695863', 'dl-O-Phosphoserine', 'DL-O-Phosphoserine', '17885-08-4']	185.008924	-1.4924000000000002	both	mcebio	pluskal_mce_1D3_K2_id
QTQDDTSVRVWHMO-BQBZGAKWSA-N	QTQDDTSVRVWHMO	CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O	CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	S-Methylglutathione	['S-Methylglutathione', 'S-Methyl glutathione', '2922-56-7', 'Glutathione ester', 'S-METHYL-GLUTATHIONE', 'Glutathione S-methyl ester', 'L-gamma-Glutamyl-S-methyl-L-cysteinylglycine', 'S-Methyl GSH', 'Glycine, L-gamma-glutamyl-S-methyl-L-cysteinyl-', 'OOW3025SR1', 'L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE', 'N5-((R)-1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)-L-glutamine', 'GSM', 'UNII-OOW3025SR1', 'S-METHYL-GSH', 'SCHEMBL1767370', 'CHEMBL1233129', 'Glycine, N-(N-L-gamma-glutamyl-S-methyl-L-cysteinyl)-', 'DTXSID10183479', 'CHEBI:141472', 'QTQDDTSVRVWHMO-BQBZGAKWSA-N', 'BDBM225232', 'AKOS040746355', 'CS-W009893', 'DB04701', 'HY-W009177', '(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid', '1ST40004', 'AS-77779', 'NS00068559', 'Glycine, L-?-glutamyl-S-methyl-L-cysteinyl-', 'D95549', 'G-4000', 'SR-01000884011', 'SR-01000884011-1', 'Q27095444', 'GLYCINE, L-.GAMMA.-GLUTAMYL-S-METHYL-L-CYSTEINYL-', '(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(methylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid', '(S)-2-Amino-5-(((R)-1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid', '(S)-2-amino-5-((R)-1-(carboxymethylamino)-3-(methylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid', 'S-Methylglutathione', 'S-Methylglutathione', '2922-56-7']	321.099456	-1.7728999999999964	both	mcebio	pluskal_mce_1D3_K2_id
RTRQQBHATOEIAF-UUOKFMHZSA-N	RTRQQBHATOEIAF	NC(=O)c1c(N)n(C2OC(CO)C(O)C2O)cn1	NC(=O)c1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1	ACADESINE	['ACADESINE', '2627-69-2', 'AICAR', 'AICA-riboside', 'Arasine', 'AICA riboside', 'AIC-Riboside', '5-Amino-1-beta-D-ribofuranosyl-1H-imidazole-4-carboxamide', 'Acadesina', 'Acadesinum', 'GP-1-110', 'AICAR (Acadesine)', 'Protara', '5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamide', 'GP 1-110', '5-Amino-1-beta-D-ribofuranosyl-4-imidazolecarboxamide', '5-Amino-4-imidazolecarboxamide ribofuranoside', 'DTXSID5046015', 'CHEBI:28498', '5-Amino-1-beta-ribofuranosyl-imidazole-4-carboxamide', 'MFCD00869751', 'NSC105823', '5-Amino-1beta-D-ribofuranosylimidazole-4-carboxyamide', '5-aminoimidazole-4-carboxamide-1-beta-D-ribofuranoside', '53IEF47846', 'NSC-105823', 'SCH-900395', '5-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-imidazole-4-carboxamide', '5-amino-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide', '1H-Imidazole-4-carboxamide, 5-amino-1-.beta.-D-ribofuranosyl-', '5-Aminoimidazole-4-carboxamide riboside', '5-Amino-1-.beta.-D-ribofuranosylimidazole-4-carboxamide', '5-Aminoimidazole-4-carboxamide ribonucleoside', 'DTXCID3026015', 'Acadra', 'C9H14N4O5', 'NSC 105823', '5-Amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carboxamide', 'SMR003435998', 'CAS-2627-69-2', 'Acadesinum [INN-Latin]', 'Acadesina [INN-Spanish]', 'Acadesine [USAN:INN:BAN]', 'UNII-53IEF47846', 'ATH-001', 'NCGC00096051-02', 'EINECS 220-097-5', 'Acadesine (AICAR)', 'AICAR (Acadesine)?', 'ath001', 'ACADESINE [INN]', 'ACADESINE [MI]', 'Acadesine (USAN/INN)', 'ACADESINE [USAN]', 'ACADESINE [MART.]', 'ACADESINE [WHO-DD]', '5-Amino-1-.beta.-D-ribofuranosyl-1H-imidazole-4-carboxamide', 'MLS004774120', 'MLS006010069', 'SCHEMBL219336', 'GTPL5133', 'CHEMBL1551724', 'EC Number 220-097-5', 'Imidazole-4-carboxamide, 5-amino-1-beta-D-ribofuranosyl-', 'RTRQQBHATOEIAF-UUOKFMHZSA-N', '1H-Imidazole-4-carboxamide, 5-amino-1-beta-D-ribofuranosyl-', 'AICA-riboside; LC-tDDA; CE40', 'EX-A7096', 'Tox21_111551', 'HB2152', 'HSCI1_000213', 'NSC811018', 's1802', 'AICAR, >=98% (HPLC), powder', 'AKOS016004462', 'Tox21_111551_1', 'CCG-267038', 'CS-1951', 'DB04944', 'NSC-811018', '5-Amino-4-imidazolecarboxamide Riboside', 'SRI-4077-02', 'SRI-4077_04', 'NCGC00165736-01', 'NCGC00165736-03', 'NCGC00165736-04', 'NCGC00165736-16', '5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazole-4-carboxamide', 'AC-26840', 'AS-13787', 'HY-13417', 'GP-1-110-0', 'NS00014782', '5-amino-1-ribofuranosylimidazole-4-carboxamide', 'C04663', 'D02742', '5-Amino-1-beta-ribofuranosylimidazole-4-carboxamide', 'J-700140', 'Q4671562', 'N1-(?-D-Ribofuranosyl)-5-aminoimidazole-4-carboxamide', '5-AMINO-1-B-D-RIBOFURANOSYLIMIDAZOLE-4-CARBOXAMIDE', '5-Aminoimidazole-4-carboxamide 1-(1/4)?-D-ribofuranoside', 'N(1)-(beta-D-ribofuranosyl)-5-aminoimidazole-4-carboxamide', 'N1-(beta-D-Ribofuranosyl)-5-aminoimidaz ole-4-carboxamide', 'N1-(beta-D-Ribofuranosyl)-5-aminoimidazole-4-carboxamide', '5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-.BETA.-D-RIBOFURANOSIDE', '681006-28-0', 'AICAR (phosphate)', 'AICAR phosphate', '5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;phosphoric acid', 'Acadesine phosphate', 'AICA Riboside phosphate', 'SCHEMBL8722270', 'HY-13417A', 'CS-1952', 'F84989', '5-Amino-1-ribosylimidazole-4-carboxamide phosphate', 'A922856', 'Acadesine phosphate; AICA Riboside phosphate', 'ACADESINE', 'AICAR (phosphate)', '681006-28-0']	258.09642	-3.259619999999999	positive	mcebio	pluskal_mce_1D3_K2_id
PGAVKCOVUIYSFO-XVFCMESISA-N	PGAVKCOVUIYSFO	O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	uridine 5'-triphosphate	"[""uridine 5'-triphosphate"", 'uridine triphosphate', '63-39-8', ""Uridine 5'-(tetrahydrogen triphosphate)"", 'UTP', 'Uteplex', ""5'-UTP"", ""Uridine 5'-triphosphoric acid"", 'INS316', ""uridine-5'-triphosphate"", 'H4utp', 'BRN 0071520', ""UTP;Uridine 5'-triphosphate"", 'CHEMBL336296', 'Ara-utp', 'CHEBI:15713', 'INS-316', 'UT0S826Z60', ""Uridine 5'-triphosphate tris salt"", '(((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)triphosphoric acid', ""uridine5'-triphosphate"", '108321-53-5', 'EINECS 200-558-7', ""araUridine-5'-triphosphate"", 'UNII-UT0S826Z60', 'uridintriphosphat', 'ara UTP', '[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', '3h-uridine triphosphate', 'Spectrum_001697', 'Spectrum2_000525', 'Spectrum3_001596', 'Spectrum4_000851', 'Spectrum5_001167', 'bmse000295', 'SCHEMBL76682', 'BSPBio_003192', 'KBioGR_001481', 'KBioSS_002177', '4-24-00-01222 (Beilstein Handbook Reference)', 'DivK1c_000269', 'SPBio_000509', 'GTPL1734', ""uridine 5''-triphosphoric acid"", 'DTXSID0041147', 'KBio1_000269', 'KBio2_002177', 'KBio2_004745', 'KBio2_007313', 'KBio3_002692', ""5''-UTP"", 'NINDS_000269', 'BDBM50118213', 'URIDINE TRIPHOSPHATE [WHO-DD]', 'AKOS016011172', ""URIDINE 5'-TRIPHOSPHATE [MI]"", 'CS-7777', 'DB04005', 'IDI1_000269', 'Uridine mono(tetrahydrogen triphosphate)', 'NCGC00163323-01', '[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate', ""uridine 5''-(tetrahydrogen triphosphate)"", 'CAS 60102-52-5', 'HY-107372', 'NS00014367', 'C00075', 'F85566', ""Uridine 5'-triphosphate sodium salt, AldrichCPR"", ""1-beta-D-Arabinofuranosyluridine-5'-triphosphate,"", 'Uridine, mono(tetrahydrogen triphosphate) (ester)', ""Uridine 5'-(tetrahydrogen triphosphate) (8CI,9CI)"", 'DC99D596-4755-4E87-B3AA-F1D6CFEDCE9A', 'Q32904692', '((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate', '[[[5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid', '2,4(1H,3H)-Pyrimidinedione, 1-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-', ""5'-URIDYLATE TRIPHOSPHATE"", ""UTP; Uridine 5'-triphosphate"", ""uridine 5'-triphosphate"", 'Uridine triphosphate', '63-39-8']"	483.968528	-0.7011200000000002	missing	mcebio	pluskal_mce_1D3_K2_id
SMOBCLHAZXOKDQ-ZJUUUORDSA-N	SMOBCLHAZXOKDQ	O=C(NC1CCNCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O	O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	Relebactam	['Relebactam', '1174018-99-5', 'MK-7655', 'Relebactam anhydrous', 'Relebactam [INN]', '(-)-Relebactam anhydrous', '1OQF7TT3PF', 'CHEMBL3112741', '(1R,2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate', 'Sulfuric acid mono-((2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo(3.2.1)oct-6-yl) ester', '[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate', 'Sulfuric acid, mono[(1R,2S,5R)-7-oxo-2-[(4-piperidinylamino)carbonyl]-1,6-diazabicyclo[3.2.1]oct-6-yl] ester', 'UNII-1OQF7TT3PF', 'MK-7655A', 'RELEBACTAM [MI]', 'RELEBACTAM [WHO-DD]', 'BDBM1858', 'SCHEMBL3721178', 'GTPL10852', 'EX-A864', 'SMOBCLHAZXOKDQ-ZJUUUORDSA-N', 'Sulfuric acid mono-[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl] ester', 'BDBM50447651', 'MFCD28502833', 'AKOS027338697', 'CS-5391', 'DB12377', 'AC-36163', 'AS-35205', 'BR163749', 'HY-16752', 'US8487073, 1A', 'NS00072573', 'S0074', 'EN300-24746534', 'J-690043', 'Q27252695', '(2S,5R)-7-oxo-N-piperidin-4-yl-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide', '[(2S,5R)-7-OXO-2-[(PIPERIDIN-4-YL)CARBAMOYL]-1,6-DIAZABICYCLO[3.2.1]OCTAN-6-YL]OXIDANESULFONIC ACID', 'MK7655', 'J3.628.086G', 'MK-7655;MK7655;MK 7655', 'Relebactam', 'Relebactam', '1174018-99-5']	348.110355	-1.142399999999997	both	mcebio	pluskal_mce_1D3_K2_id
MZNJSAJWGUPRKQ-UHFFFAOYSA-N	MZNJSAJWGUPRKQ	CN1C(=O)N(C)C2N=CNC2=C1O	CN1C(=O)N(C)C2N=CNC2=C1O	4499-40-5	['4499-40-5', 'Choline theophyllinate', 'OXTRIPHYLLINE', 'Cholinophyllin', 'Choledyl', 'Choline theophylline', 'Theocolin', 'Choline salt with theophylline (1:1)', 'Oxtriphylline [USP]', '146-71-4', 'NSC-760431', 'Choline theophyllinate [INN]', '1,3-dimethyl-2-oxopurin-6-olate;2-hydroxyethyl(trimethyl)azanium', '3K045XR58X', 'Oxtriphylline (USP)', 'Choline theophylline (JAN)', 'Choline theophyllinate (INN)', 'Cholinophylline', 'Oxtrimethylline', 'Soliphylline', 'Teofilcolina', 'Theoxylline', 'Cholegyl', 'CHOLINE THEOPHYLLINE [JAN]', 'Filoral', 'Sabidal', 'Teokolin', '2-Hydroxy-N,N,N-trimethylethanaminium 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide', 'Colina teofillinato', 'Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione', 'Cholini theophyllinas', 'Choledyl SA 400', 'Teofilinato de colina', 'Theophylline cholinate', 'Oxtriphylline pediatric', 'Choline theophylline salt', 'Theophyllinate de choline', 'Colina teofillinato [DCIT]', 'Theophylline salt of choline', 'UNII-3K045XR58X', 'cholintheophyllinat', 'Cholini theophyllinas [INN-Latin]', 'Theocolin (TN)', 'EINECS 224-798-7', 'Teofilinato de colina [INN-Spanish]', 'Zy 15061', 'Choline thieophyllinate', 'Theophyllinate de choline [INN-French]', 'Theophyline and choline', 'SCHEMBL4629', 'OXTRIPHYLLINE [VANDF]', 'SCHEMBL152854', 'OXTRIPHYLLINE [USP-RS]', 'CHEMBL1200434', 'DTXSID20894867', '(2-Hydroxyethyl)trimethylammonium compound with theophylline', 'HMS2094A07', 'Pharmakon1600-01505759', 'CHOLINE THEOPHYLLINATE [MI]', 'OXTRIPHYLLINE [ORANGE BOOK]', 'HY-B1718', 'NSC760431', 'OXTRIPHYLLINE [USP MONOGRAPH]', 'AKOS025392171', 'CHOLINE THEOPHYLLINATE [MART.]', 'CCG-213695', 'CHOLINE THEOPHYLLINATE [WHO-DD]', 'DB01303', 'KS-1426', 'NSC 760431', 'Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethylpurine-2,6-dione', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium', 'Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1)', 'CS-0013721', 'D02017', 'Q5104342', 'ETHANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-, SALT WITH 3,9-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE (1:1)', '4499-40-5', 'Choline theophyllinate', '4499-40-5']	182.080376	-0.3317000000000001	missing	mcebio	pluskal_mce_1D3_K2_id
JETQIUPBHQNHNZ-OAYJICASSA-N	JETQIUPBHQNHNZ	CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O	Sulbenicillin	['Sulbenicillin', 'SBPC', 'Sulbenicilina', 'Sulbenicilline', 'Sulbenicillinum', 'CHEBI:9322', 'sulbenicillin sodium', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6beta-[phenyl(sulfo)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', '.alpha.-sulfobenzylpenicillin', '34779-28-7', 'Epitope ID:116649', 'SCHEMBL34380', 'CHEMBL1256734', 'GTPL12273', 'DTXSID20873379', '58569-36-1', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'D08534', 'Q3976817', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[2-phenyl(sulfo)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(R)-Sulbenicillin', '28002-18-8', 'Sulbenicillin (disodium)', 'HY-N7097', 'CS-0082644', 'Sulbenicillin', 'Sulbenicillin (disodium)', '28002-18-8']	414.055543	0.1924900000000001	negative	mcebio	pluskal_mce_1D3_K2_id
ILLGYRJAYAAAEW-QMMMGPOBSA-N	ILLGYRJAYAAAEW	Cc1noc(C2CCCN2C)c1	Cc1noc([C@@H]2CCCN2C)c1	Abt-418	['Abt-418', '147402-53-7', '3-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole', 'Isoxazole, 3-methyl-5-((2S)-1-methyl-2-pyrrolidinyl)-', 'B9I6MZL7BW', 'Abt 418', '(S)-3-methyl-5-(1-methylpyrrolidin-2-yl)isoxazole', 'CHEMBL274525', '3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole', '3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole', 'Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]-', 'UNII-B9I6MZL7BW', 'Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]- (9CI)', '3-METHYL-5-((2S)-1-METHYLPYRROLIDIN-2-YL)-1,2-OXAZOLE', '(S)-3-Methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole', 'starbld0007485', 'SCHEMBL194161', 'DTXSID10163711', 'Isoxazole, 3-methyl-5-(1-methyl-2-pyrrolidinyl)-, (S)-', 'ILLGYRJAYAAAEW-QMMMGPOBSA-N', 'BDBM50035398', 'AKOS006273438', 'SDCCGSBI-0633691.P001', 'NCGC00165725-01', 'NCGC00165725-02', 'NCGC00165725-04', 'DB-287746', '3-Methyl-5-(1methyl-2(S)-pyrrolidinyl)isoxazole', 'A-81418', 'Q4650418', '(s)-3-methyl-5-(1-methyl-2-pyrrolidinyl) isoxazole', '(S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidinium', '3-Methyl-5-((S)-1-methyl-pyrrolidin-2-yl)-isoxazole', '147388-83-8', 'ABT-418 (hydrochloride)', 'ABT-418 hydrochloride', 'ABT 418 hydrochloride', '1ALA933VO4', '3-Methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]isoxazole hydrochloride', 'UNII-1ALA933VO4', '3-methyl-5-(1-methyl-2(s)-pyrrolidinyl)isoxazole hydrochloride', '3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole hydrochloride(monohcl)', '3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole;hydrochloride', 'Isoxazole, 3-methyl-5-(1-methyl-2-pyrrolidinyl)-, monohydrochloride, (S)-', 'MFCD11045960', 'ABT-418 HCl', 'SCHEMBL7130413', 'DTXSID60438901', 'Tox21_500151', 'CCG-221455', 'HY-105170B', 'LP00151', 'NCGC00260836-01', 'MS-23097', 'CS-0025191', 'ABT-418 hydrochloride, powder, >=98% (HPLC)', 'J-008352', '(S)-3-Methyl-5-(1-methylpyrrolidin-2-yl)-isoxazole HCl', '(S)-3-Methyl-5-(1-methylpyrrolidin-2-yl)-isoxazole-HCl', '(S)-3-Methyl-5-(1-methylpyrrolidin-2-yl)-isoxazole?HCl', '(s)-3-methyl-5-(1-methyl-2-pyrrolidinyl) isox-azole hydrochloride', 'Abt-418', 'ABT-418 (hydrochloride)', '147388-83-8']	166.110613	1.6403	positive	mcebio	pluskal_mce_1D3_K2_id
YHPLKWQJMAYFCN-UHFFFAOYSA-N	YHPLKWQJMAYFCN	NCCCNCCS	NCCCNCCS	31098-42-7	['31098-42-7', 'Amifostine thiol', '2-((3-Aminopropyl)amino)ethanethiol', '2-(3-aminopropylamino)ethanethiol', 'WR 1065', 'WR-1065', 'Ethanethiol, 2-[(3-aminopropyl)amino]-', '2-[(3-aminopropyl)amino]ethanethiol', '2-[(3-aminopropyl)amino]ethane-1-thiol', 'NSC-647527', 'N-(2-mercaptoethyl)-1,3-diaminopropane', 'Ethanethiol, 2-((3-aminopropyl)amino)-', 'CHEBI:72583', '05P3K9I49L', 'NSC647527', '2-((3-Aminopropyl)amino)ethyl hydrosulfide', 'BRN 2069586', 'UNII-05P3K9I49L', 'WR1065', 'SCHEMBL38865', 'CHEMBL1201382', 'DTXSID90953197', 'AMIFOSTINE THIOL [USP-RS]', 'AKOS006273087', 'n-(2-mercaptoethyl)-1,3-propanediamine', 'MS-22792', 'NCI60_003068', 'NCI60_016501', 'HY-137864', 'CS-0142440', 'AMINOPROPYL)AMINO)ETHANETHIOL, 2-((3-', 'C07651', 'G12584', 'EN300-7240484', 'Q27104998', 'UGH', 'FT-0700628', '31098-42-7', 'Amifostine thiol', '31098-42-7']	134.087769	-0.1453999999999998	missing	mcebio	pluskal_mce_1D3_K2_id
BYSGBSNPRWKUQH-UJDJLXLFSA-N	BYSGBSNPRWKUQH	OCC1OC(OCC2OC(OC3C(CO)OC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	GLYCOGEN	['GLYCOGEN', '9005-79-2', '(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'Lyoglycogen', 'Phytoglycogen', 'GLYCOGEN FROM BOVINE LIVER', 'Glycogen, Mussel', 'bmse000232', 'C00182', 'SCHEMBL3186799', 'BYSGBSNPRWKUQH-UJDJLXLFSA-N', 'DTXSID201112573', 'AKOS016010322', '(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '149820-99-5', 'TS-08059', 'NS00013711', 'Q174936', '(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'I+/--D-Glucopyranose, O-I+/--D-glucopyranosyl-(1a4)-O-[I+/--D-glucopyranosyl-(1a6)]-O-I+/--D-glucopyranosyl-(1a4)-', 'WURCS=2.0/1,4,3/[a2122h-1a_1-5]/1-1-1-1/a4-b1_b4-c1_b6-d1', '4-O-[4-O-(alpha-D-Glucopyranosyl)-6-O-(alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]-alpha-D-glucopyranose', 'alpha-D-Glucopyranose, O-alpha-D-glucopyranosyl-(1-->4)-O-[alpha-D-glucopyranosyl-(1-->6)]-O-alpha-D-glucopyranosyl-(1-->4)-', 'GLYCOGEN', 'Glycogen', '9005-79-2']	666.221858	-9.748800000000012	missing	mcebio	pluskal_mce_1D3_K2_id
UGJMXCAKCUNAIE-UHFFFAOYSA-N	UGJMXCAKCUNAIE	NCC1(CC(=O)O)CCCCC1	NCC1(CC(=O)O)CCCCC1	gabapentin	['gabapentin', '60142-96-3', 'Neurontin', 'Gabapentine', '1-(Aminomethyl)cyclohexaneacetic acid', 'Aclonium', 'Gabapetin', 'Gabapentinum', '2-[1-(aminomethyl)cyclohexyl]acetic acid', 'Gabapentino', 'Fanatrex', 'Gralise', 'Serada', 'Cyclohexaneacetic acid, 1-(aminomethyl)-', 'gabapentina', 'Vultin', 'Goe-3450', '2-(1-(aminomethyl)cyclohexyl)acetic acid', '(1-Aminomethyl-cyclohexyl)-acetic acid', 'Go 3450', '[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID', 'CI-945', 'Gabapentine [INN-French]', 'Gabapentinum [INN-Latin]', 'Neuontin', 'Sefelsa', 'Gabapentino [INN-Spanish]', 'DM-1796', 'GOE 2450', 'GOE 3450', 'CI 945', 'Therapentin-90', 'CCRIS 7210', '1-(Aminomethyl)-cyclohexaneacetic acid', 'DM-5689', 'HSDB 7364', 'Gabapentin-D10', 'EINECS 262-076-3', 'UNII-6CW7F3G59X', 'Gabarone', 'NSC-742194', 'BRN 2359739', 'CARBATIN', '6CW7F3G59X', 'DTXSID0020074', 'CHEBI:42797', '1126623-20-8', 'CHEMBL940', 'NSC-759254', 'GABAPENTIN; NEURONTIN', 'DTXCID5074', 'Gabapentin [USAN:USP:INN:BAN]', 'Gabapentino [Spanish]', 'NSC 742194', 'NSC 759254', 'NCGC00015466-08', 'Gabapen', 'CAS-60142-96-3', 'Gabapentin GR', 'Gabapentine (INN-French)', 'Gabapentinum (INN-Latin)', 'Gabapentino (INN-Spanish)', 'GABAPENTIN (MART.)', 'GABAPENTIN [MART.]', 'GABAPENTIN (USP-RS)', 'GABAPENTIN [USP-RS]', 'GBN', 'GABAPENTIN (EP IMPURITY)', 'GABAPENTIN [EP IMPURITY]', 'GABAPENTIN (EP MONOGRAPH)', 'GABAPENTIN [EP MONOGRAPH]', 'gabapentinium', 'gabapentin (Neurontin)', 'GABAPENTIN (USP MONOGRAPH)', 'GABAPENTIN [USP MONOGRAPH]', 'Gabapentin (USAN:USP:INN:BAN)', '(1-(aminomethyl)cyclohexyl)acetic acid', 'Neurontin (TN)', '1-(Aminomethyl)cyclohexaneacetate', 'SR-01000000019', 'Neurentin', 'SolutitionKits', 'Gabapentin-ER', 'Novo-Gabapentine', 'Gabapentin, solid', 'GraliseStarter Pack', 'DDS-2003', 'Prestwick_151', '1-(Aminomethyl)cyclohexaneaceticAcid', 'Gralise (TN)', 'MFCD00865286', 'Gabapentinum (Latin)', 'Tocris-0806', 'GABAPENTIN [MI]', 'Lopac-G-154', 'Gaba 300-EZS', 'GABAPENTIN [INN]', 'GABAPENTIN [JAN]', 'Prestwick0_000861', 'Prestwick1_000861', 'Prestwick2_000861', 'Prestwick3_000861', 'GABAPENTIN [HSDB]', 'GABAPENTIN [USAN]', 'G-154', 'GABAPENTIN [VANDF]', 'Gabapentin-d10, 1mg/mL', 'SCHEMBL8343', 'GABAPENTIN [WHO-DD]', 'Lopac0_000582', 'BSPBio_000901', 'Gabapentin (JAN/USP/INN)', 'MLS000069358', 'BIDD:GT0656', 'SPBio_002822', 'BPBio1_000993', 'GTPL5483', 'Gabapentin, 1mg/ml in Methanol', 'GABAPENTIN [ORANGE BOOK]', 'HMS1570N03', 'HMS2089J03', 'HMS2097N03', 'HMS2236O03', 'HMS3261F06', 'HMS3650A20', 'HMS3714N03', '1-aminomethyl cyclohexaneacetic acid', '1-aminomethylcyclohexane acetic acid', 'BCP25698', 'HY-A0057', '(1-Aminomethylcyclohexyl)acetic acid', '1-(aminomethyl)cyclohexanacetic acid', 'Tox21_110157', 'Tox21_500582', 'BDBM50080153', 'NSC742194', 's2133', '1-(aminomethyl)cyclohexyl-acetic Acid', 'AKOS000280865', 'Gabapentin (1.0 mg/mL in Methanol)', 'Tox21_110157_1', '1-Aminomethyl-1cyclohexane-acetic acid', 'AB07485', 'AC-1485', 'CCG-204671', 'CS-1545', 'DB00996', 'KS-1064', 'LP00582', 'SDCCGSBI-0050564.P002', '1-aminomethyl-1-cyclohexane-acetic acid', 'NCGC00015466-01', 'NCGC00015466-02', 'NCGC00015466-03', 'NCGC00015466-04', 'NCGC00015466-05', 'NCGC00015466-06', 'NCGC00015466-07', 'NCGC00015466-09', 'NCGC00015466-11', 'NCGC00015466-27', 'NCGC00016891-01', 'NCGC00021545-02', 'NCGC00021545-04', 'NCGC00021545-05', 'NCGC00261267-01', 'SMR000058311', 'SBI-0206904.P001', 'AE1 - Newer Anti-epileptic drug mixtures 1', 'AM20070538', 'EU-0100582', 'G0318', 'NS00000335', '10B - Known Drug Blood Quantification Sample', 'EN300-52516', '1ST10209D10-1000', 'C07018', 'D00332', 'Gabapentin 100 microg/mL in Acetonitrile:Methanol', 'L000733', 'Q410352', 'SR-01000000019-2', 'SR-01000000019-6', 'SR-01000000019-11', 'Z336079954', 'Gabapentin, European Pharmacopoeia (EP) Reference Standard', 'Gabapentin, United States Pharmacopeia (USP) Reference Standard', 'Gabapentin, Pharmaceutical Secondary Standard; Certified Reference Material', 'C9H17NO2', 'GABAPETINE', 'ACT03340', 'BBL010794', 'STK598009', '1-amino methyl cyclohexane-acetic acid', 'FT-0626586', 'FT-0668920', 'gabapentin', 'Gabapentin', '60142-96-3']	171.125929	1.3702999999999994	positive	mcebio	pluskal_mce_1D3_K3_id
XHHOHZPNYFQJKL-QWRGUYRKSA-N	XHHOHZPNYFQJKL	NC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O	H-gamma-glu-phe-oh	['H-gamma-glu-phe-oh', '7432-24-8', 'gamma-Glutamylphenylalanine', 'gamma-GLU-PHE', 'N-L-gamma-Glutamyl-3-phenyl-L-alanine', 'H-glu(phe-oh)-oh', 'N-L-gamma-Glutamyl-L-phenylalanine', 'L-gamma-Glutamyl-L-phenylalanine', 'N-(gamma-L-Glutamyl)phenylalanine', '(2S)-2-amino-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid', '(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid', 'EINECS 231-077-0', 'L-gamma-Glu-L-Phe', 'H--Glu-Phe-OH', '|A-Glutamylphenylalanine', 'gammaglutamylphenylalanine', 'SCHEMBL161658', '(S)-2-Amino-5-(((S)-1-carboxy-2-phenylethyl)amino)-5-oxopentanoic acid', 'CHEBI:89582', 'DTXSID60995842', 'XHHOHZPNYFQJKL-QWRGUYRKSA-N', 'L-.gamma.-Glutamyl-L-phenylalanine', 'MFCD00002629', 'N-(.gamma.-L-Glutamyl)phenylalanine', 'CS-6416', 'L-Phenylalanine, N-L-.gamma.-glutamyl-', 'MS-24209', 'HY-101399', 'NS00046055', 'G12037', 'Q27161779', 'N-(4-Amino-4-carboxy-1-hydroxybutylidene)phenylalanine', '(S)-2-amino-5-((S)-1-carboxy-2-phenylethylamino)-5-oxopentanoic acid', 'H-|A-Glu-Phe-OH', 'L-gammaGlu-L-Phe-OH', 'γ-Glu-Phe', 'γ-Glutamylphenylalanine', 'H-gamma-glu-phe-oh', 'γ-Glu-Phe', '7432-24-8']	294.121572	-0.06411	both	mcebio	pluskal_mce_1D3_K3_id
YLJREFDVOIBQDA-UHFFFAOYSA-N	YLJREFDVOIBQDA	Nc1c2CCCCc2nc2ccccc12	Nc1c2CCCCc2nc2ccccc12	Tacrine	['Tacrine', '321-64-2', '1,2,3,4-tetrahydroacridin-9-amine', 'Tetrahydroaminacrine', '1,2,3,4-TETRAHYDRO-9-ACRIDINAMINE', 'Tetrahydroaminoacridine', 'Tetrahydroaminocrine', 'Tetrahydroaminocrin', 'Cognex', '9-amino-1,2,3,4-tetrahydroacridine', 'Tacrinum', '9-Acridinamine, 1,2,3,4-tetrahydro-', 'CS 12602', 'Tacrinal', '1,2,3,4-Tetrahydro-9-aminoacridine', 'Tacrine (INN)', 'Acridine, 1,2,3,4-tetrahydro-9-amino-', 'CHEMBL95', '5-Amino-6,7,8,9-tetrahydroacridine', '4VX7YNB537', 'DTXSID1037272', 'CHEBI:45980', '5,6,7,8-tetrahydroacridin-9-amine', 'MFCD00046923', 'tacrine.HCl', 'NCGC00015054-06', 'Tacrina', 'TACRINE [INN]', 'Tacrine [INN:BAN]', 'Tacrinum [INN-Latin]', 'Tacrina [INN-Spanish]', 'DTXCID9017272', 'Tacrinal (TN)', 'CAS-321-64-2', 'EINECS 206-291-2', '5-Amino-6,7,8,9-tetrahydroacridine (European)', 'BRN 0147610', 'UNII-4VX7YNB537', '1,2,3,4-Tetrahydro-acridin-9-ylamine', 'Tracine', '1acj', '2aow', '2aox', '1,2,3,4-Tetrahydro-9-acridineamine', 'Romotal (Salt/Mix)', 'Spectrum_000416', 'Tocris-0965', '1mx1', 'TACRINE [VANDF]', 'TACRINE [MI]', 'Prestwick0_000329', 'Prestwick1_000329', 'Prestwick2_000329', 'Prestwick3_000329', 'Spectrum2_001812', 'Spectrum3_001709', 'Spectrum4_000819', 'Spectrum5_001402', 'Lopac-A-3773', 'TACRINE [WHO-DD]', 'cid_1935', 'SCHEMBL2828', '9-THA', 'NCIOpen2_003667', 'Lopac0_000036', 'Oprea1_008681', 'Acridine, 9-aminotetrahydro-', 'BSPBio_000337', 'BSPBio_003298', 'KBioGR_001337', 'KBioSS_000896', 'BIDD:GT0090', 'DivK1c_000936', 'SPBio_001823', 'SPBio_002258', 'BDBM8961', 'BPBio1_000371', 'GTPL6687', 'KBio1_000936', 'KBio2_000896', 'KBio2_003464', 'KBio2_006032', 'KBio3_002518', 'NINDS_000936', 'HMS2089F19', 'HMS3743C11', 'BCP03564', 'Tox21_110073', 'Tox21_302277', 'PDSP1_000330', 'PDSP2_000328', 'AKOS000277493', 'Tox21_110073_1', 'AB89727', 'BCP9000019', 'CCG-204132', 'DB00382', 'SDCCGSBI-0050025.P004', '1,2,3,4-tetra -hydro-9-acridinamine', 'IDI1_000936', 'NCGC00015054-01', 'NCGC00015054-02', 'NCGC00015054-03', 'NCGC00015054-04', 'NCGC00015054-05', 'NCGC00015054-07', 'NCGC00015054-08', 'NCGC00015054-09', 'NCGC00015054-10', 'NCGC00015054-12', 'NCGC00024908-01', 'NCGC00024908-03', 'NCGC00024908-04', 'NCGC00024908-05', 'NCGC00255540-01', '1,2,3,4-tetrahydro-acridin-9-yl-amine', 'BS-28027', 'SY138494', 'Acridine, 9-amino-1,2,3,4-tetrahydro-', 'SBI-0050025.P003', 'HY-111338', '9-amino-1,2,3,4-tetrahydroacridine (THA)', 'AB00053524', 'C-110', 'EU-0010966', 'FT-0631953', 'NS00007239', 'T3994', 'EN300-02105', 'A18628', 'C01453', 'D08555', 'AB00053524-17', 'AB00053524_18', 'AB00053524_19', 'AE-641/00604043', 'Q421076', 'BRD-K81473089-003-03-0', 'BRD-K81473089-003-04-8', 'BRD-K81473089-003-15-4', 'SR-01000075593-13', 'Z56790573', 'STK101308', 'DB-000650', '1684-40-8', 'Tacrine (hydrochloride)', 'Tacrine hydrochloride', 'Tacrine HCl', '1,2,3,4-tetrahydroacridin-9-amine hydrochloride', 'Hydroaminacrine', '9-AMINO-1,2,3,4-TETRAHYDROACRIDINE HYDROCHLORIDE', 'Romotal', 'Tenakrin', 'CI-970', '9-Acridinamine, 1,2,3,4-tetrahydro-, monohydrochloride', 'NSC-72108', 'MLS000028845', '4966RNG0BU', '9-Acridinamine, 1,2,3,4-tetrahydro-, hydrochloride (1:1)', 'DTXSID1026112', '1,2,3,4-Tetrahydro-9-acridinamine hydrochloride', '1,2,3,4-Tetrahydro-9-aminoacridine hydrochloride', '9-Amino-1,2,3,4-tetrahydroacridine monohydrochloride', '9-amino-1,2,3,4-Tetrahydroacridine hydrochloride dihydrate', 'SMR000059105', '1,2,3,4-tetrahydroacridin-9-amine;hydrochloride', '1,2,3,4-Tetrahydro-9-acridinamine monohydrochloride', 'SR-01000075593', 'CAS-1684-40-8', 'UNII-4966RNG0BU', 'Tacrine hydrochloride [USAN]', 'CCRIS 7250', 'T.H.A.', 'OROS-tacrine', 'Tacrine hydrochloride [USAN:USP]', 'tacrine hydrochlorid', 'Tacrin hydrochloride', 'EINECS 216-867-5', 'CI 970', 'Cognex (TN)', 'NSC 72108', 'THA.HCl', 'CPD000059105', 'Opera_ID_296', 'SCHEMBL3270', '1,2,3,4-Tetrahydroacridin-9-aminehydrochloride', 'CHEMBL1677', 'Tacrine hydrochloride (USP)', 'MLS000758202', 'MLS001401372', 'SPECTRUM2300104', '1,2,3,4-Tetrahydroacridin-9-amine monohydrochloride', 'DTXCID906112', 'Acridine, 9-amino-1,2,3,4-tetrahydro-, hydrochloride', 'Acridine, 9-amino-1,2,3,4-tetrahydro-, monohydrochloride', 'CI970', 'Pharmakon1600-02300104', 'TACRINE HYDROCHLORIDE [MI]', 'ACT08745', 'AMY10870', 'BCP29701', 'HY-B1488', 'NSC72108', 'Tox21_200299', 'Tox21_500036', 'CCG-39606', 'MFCD00012657', 'NSC759324', 's4357', 'TACRINE HYDROCHLORIDE [VANDF]', 'TACRINE HYDROCHLORIDE [MART.]', 'AKOS015913476', 'TACRINE HYDROCHLORIDE [WHO-DD]', 'LP00036', 'NC00068', 'NSC-759324', 'Tacrine hydrochloride; THA hydrochloride', 'Tetrahydroaminoacridine Monohydrochloride', 'NCGC00024908-02', 'NCGC00093554-01', 'NCGC00093554-02', 'NCGC00093554-03', 'NCGC00093554-04', 'NCGC00257853-01', 'NCGC00260721-01', '1,2,3,4-Tetrahydroacridin-9-amine HCl', 'DS-16390', 'TACRINE HYDROCHLORIDE [ORANGE BOOK]', 'DB-043738', 'TACRINE HYDROCHLORIDE [USP IMPURITY]', 'CS-0013186', 'EU-0100036', 'FT-0633768', 'SW033163-6', 'A 3773', 'Acridine,2,3,4-tetrahydro-, monohydrochloride', 'D02068', 'F20766', 'A810973', 'J-010457', 'SR-01000075593-1', 'SR-01000075593-3', 'SR-01000075593-9', '9-Acridinamine,2,3,4,-tetrahydro-, monohydrochloride', 'Q27259239', 'SR-01000075593-16', 'ACRIDINE, 1,2,3,4-TETRAHYDRO-9-AMINO-, MONOHYDROCHLORIDE', 'Tacrine HCl;Hydroaminacrine; NSC72108; NSC-72108; NSC72108', 'Tacrine', 'Tacrine (hydrochloride)', '1684-40-8']	198.115698	1.7773500000000002	positive	mcebio	pluskal_mce_1D3_K3_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Citric acid bp', 'Citric acid,hydrous', 'Citric acid, hydrous', 'INS NO.330', 'INS-330', '10402-15-0', 'E-330', 'Citric acid-[13C6]', 'Citric Acid (Anhydrous)', 'citric acid (Fragrance Grade)', 'Citric Acid (Industrial Grade)', 'BBL002530', 'STK286098', '6080-58-6', 'Citric acid (trilithium salt tetrahydrate)', 'Lithium citrate', 'Trilithium citrate tetrahydrate', 'LITHIUM CITRATE TETRAHYDRATE', 'Lithium citrate tribasic tetrahydrate', 'Lithonate s', 'Lithium citrate [USP]', '5Z6E9K79YV', 'tri-lithium citrate tetrahydrate', 'CHEBI:64754', 'trilithium;2-hydroxypropane-1,2,3-tricarboxylate;tetrahydrate', 'Citric Acid Trilithium Tetrahydrate', 'Litarex', 'NSC-758700', 'lithium 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate', 'Lithium citrate (USP)', 'Lithium citrate tribasic tetrahydrate;Trilithium citrate tetrahydrate', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-trilithium salt tetrahydrate', 'Citric acid trilithium salt tetrahydrate', 'UNII-5Z6E9K79YV', 'Lithonate (TN)', 'MFCD00150030', 'Lithium (as citrate)', 'LITHIUM CITRATE [VANDF]', 'CHEMBL2103738', 'LITHIUM CITRATE [MART.]', 'LITHIUM CITRATE [WHO-DD]', 'LITHIUM CITRATE [ORANGE BOOK]', 'AKOS025310745', 'LITHIUM (AS CITRATE) [VANDF]', 'LITHIUM CITRATE [EP MONOGRAPH]', 'LITHIUM CITRATE [USP MONOGRAPH]', 'NSC 758700', 'LITHIUM CITRATE TETRAHYDRATE [MI]', 'AS-73044', 'A16013', 'D04749', 'F85256', 'Q27133402', 'lithium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/4)', 'trilithium(1+) 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate', 'Lithium citrate tribasic (tetrahydrate); Trilithium citrate (tetrahydrate)', 'citric acid', 'Citric acid (trilithium salt tetrahydrate)', '6080-58-6']	192.027003	-1.2484999999999995	negative	mcebio	pluskal_mce_1D3_K3_id
MXYUKLILVYORSK-HBMCJLEFSA-N	MXYUKLILVYORSK	CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1	lobeline	['lobeline', '(-)-Lobeline', 'alpha-Lobeline', 'Lobelinum', 'Lobnico', '90-69-7', 'Lobelin', '8,10-Diphenyllobelionol', 'Lobelina', 'Inflatine', 'Lobeline [INN]', '.alpha.-Lobeline', '2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone', '2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone', 'CHEMBL122270', 'DTXSID3023219', 'CHEBI:48723', '2-(6-(beta-Hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone', 'D0P25S3P81', 'Lobeline (INN)', '2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone', 'NSC-757421', 'NCGC00024378-05', 'Alpha-Lobeline HCl', '2-((2R,6S)-6-((S)-2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-one', 'Lobeline [INN:BAN]', 'Lobelinum [INN-Latin]', 'Lobelina [INN-Spanish]', 'UNII-D0P25S3P81', 'SR-01000075960', 'L0B', 'EINECS 202-012-3', 'BRN 0091533', 'LOBELINE [MI]', 'LOBELINUM [HPUS]', 'Prestwick0_000585', 'Prestwick1_000585', 'Prestwick2_000585', 'Prestwick3_000585', 'LOBELINE [WHO-DD]', 'Lopac0_000698', 'BSPBio_000430', '5-21-12-00627 (Beilstein Handbook Reference)', 'Ethanone, 2-(6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenyl-, (2R-(2alpha,6alpha(S*)))-', 'SCHEMBL290803', 'SPBio_002649', 'BPBio1_000474', 'DTXCID603219', 'Tox21_110900', 'BDBM50080818', 'AKOS024278800', 'CCG-204783', 'DB05137', 'NSC 757421', 'SDCCGSBI-0050676.P002', 'CAS-90-69-7', 'NCGC00024378-06', 'NCGC00024378-07', 'NCGC00024378-08', 'NCGC00024378-09', 'NCGC00024378-10', 'NCGC00024378-14', 'AB00489926', 'NS00001152', 'C07475', 'D02364', 'Q421905', 'SR-01000075960-5', 'BRD-K66206289-003-03-1', 'BRD-K66206289-003-09-8', '2-(6-(.BETA.-HYDROXYPHENETHYL)-1-METHYL-2-PIPERIDYL)ACETOPHENONE', '2-((2R,6S)-6-((2S)-2-HYDROXY-2-PHENYLETHYL)-1-METHYL-2-PIPERIDINYL)-1-PHENYLETHANONE', '134-63-4', 'Lobeline (hydrochloride)', 'LOBELINE HYDROCHLORIDE', 'Lobeline HCl', 'alpha-Lobeline hydrochloride', '(-)-Lobeline hydrochloride', 'L-Lobeline hydrochloride', 'Lobeline hydrochloride [JAN]', 'Zoolobelin', 'MLS000069392', 'Lobron', '96J834CB88', 'SMR000058465', '2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone hydrochloride', 'Lobeline hydrochloride (JAN)', 'Lobelin hydrochloride', 'Lobelini hydrochloridum', 'Lobelinum hydrochloricum', 'SR-01000000002', 'Lobeline alpha (-) hydrochoride', 'UNII-96J834CB88', '(-)-alpha-Lobeline hydrochloride', 'EINECS 205-150-2', 'Lobelin Hydrochlorde', 'a-Lobeline hydrochloride', 'Opera_ID_410', 'NSC-757421 hydrochloride', 'INFLATINE HYDROCHLORIDE', 'MLS000758290', 'MLS001148112', 'MLS001424136', 'SCHEMBL467021', 'CHEMBL1257005', 'DTXSID10928382', 'HMS1569F12', '(-)-Lobeline hydrochloride, 98%', 'LOBELINE HYDROCHLORIDE [MI]', '2-((2R,6S)-6-((S)-2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-one hydrochloride', 'ACT06730', 'EX-A1345', 'HY-B0979', 'Tox21_500698', 's3972', '.ALPHA.-LOBELINE HYDROCHLORIDE', 'AKOS024282588', 'LOBELINE HYDROCHLORIDE [MART.]', 'AM62794', 'CCG-101032', 'CS-4469', 'LOBELINE HYDROCHLORIDE [WHO-DD]', 'LP00698', 'NC00282', 'Acetophenone, 2-(6-(beta-hydroxyphenethyl)-1-methyl-2-piperidyl)-, hydrochloride, (-)-', 'NCGC00094052-01', 'NCGC00261383-01', 'AS-48029', 'EU-0100698', 'LOBELINE HYDROCHLORIDE [EP MONOGRAPH]', 'D02202', 'F17567', 'L 4376', 'SR-01000000002-2', 'SR-01000000002-5', 'SR-01000075960-1', 'Q27271904', 'Lobeline hydrochloride, European Pharmacopoeia (EP) Reference Standard', '2-(6-(.BETA.-HYDROXYPHENETHYL)-1-METHYL-2-PIPERIDYL)ACETOPHENONE HYDROCHLORIDE', '2-[(2R,6S)-6-[(2S)-2-Hydroxyphenethyl)]-1-methyl-2-piperidinyl]acetophenone hydrochloride', '2-[6-(2-Hydroxy-2-phenethyl)-1-methyl-2-piperidyl]acetophenone hydrochloride', '2-((2R,6S)-6-((2S)-2-HYDROXY-2-PHENYLETHYL)-1-METHYL-2-PIPERIDINYL)-1-PHENYLETHANONE HYDROCHLORIDE', '2-((2R,6S)-6-((S)-2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-onehydrochloride', '2-((2R,6S)-6-((S)-2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanone hydrochloride', '2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone;hydrochloride', 'Ethanone, 2-((2R,6S)-6-((2S)-2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenyl-, hydrochloride', 'Ethanone, 2-(6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenyl-, hydrochloride, (2R-(2alpha,6alpha(S*))-', 'Ethanone, 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-2-piperidinyl]-1-phenyl-, hydrochloride (1:1)', 'α-Lobeline (hydrochloride); L-Lobeline (hydrochloride)', 'lobeline', 'Lobeline (hydrochloride)', '134-63-4']	337.204179	4.126580000000003	positive	mcebio	pluskal_mce_1D3_K3_id
TVZGACDUOSZQKY-LBPRGKRZSA-N	TVZGACDUOSZQKY	Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(N)n1	Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(N)n1	aminopterin	"['aminopterin', '54-62-6', '4-Amino-PGA', '4-Aminofolic acid', 'APGA', 'Aminopteridine', 'Aminotrexate', 'Aminopterine', '4-Aminopteroylglutamic acid', 'ENT-26079', 'N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid', '4-Aminopteroic acid', '4-Aminopteroyl-L-glutamic acid', 'NSC-739', 'Aminopteroylglutamic acid', 'JYB41CTM2Q', 'N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid', '54-62-6 (free acid)', 'Folic acid, 4-amino-', '4-Amino-4-deoxypteroylglutamate', 'DTXSID3022588', 'CHEBI:22526', 'MFCD00036692', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid', 'Aminopterinum', 'A-Ninopterin', 'Aminopterin dihydrate', 'Pteramina [Czech]', ""4'-Amino-folsaeure"", 'DTXCID802588', 'L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-', 'NSC 739', '(4-(((2,4-diaminopteridin-6-yl)methyl)amino)benzoyl)-L-glutamic acid', '2-(4-(((2,4-Diaminopteridin-6-yl)methyl)amino)benzamido)pentanedioic acid', '(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)amino)benzamido)pentanedioic acid', 'CAS-54-62-6', '4-Amino pteroylglutamic acid', '(2S)-2-[[4-[[(2,4-Diaminopteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic Acid (4-Aminofolic Acid, Aminopterin)', ""4'-Desoxy-4'-aminofolsaeure"", 'CCRIS 5856', 'Kyselina 4-aminolistova [Czech]', 'HSDB 6374', 'L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-', 'Kyselina 4-aminolistova', 'EINECS 200-209-9', 'UNII-JYB41CTM2Q', 'NSC739', '4-Amino-4-desoxy-pteroylglutaminsaeure', 'BRN 0069045', 'Kyselina 4-aminopteroylglutamova [Czech]', 'Minopterin', 'AI3-26079', 'Kyselina 4-aminopteroylglutamova', 'Aminopterin hydrate', 'NCGC00015038-03', '04J', 'Aminopterin, powder', 'NSC257456', '4kn1', 'AMINOPTERIN [MI]', 'N-(1-((2,4-Diamino-6-pteridinylmethyl)amino)benzoyl)glutaminsaeure', 'N-(4-(((2,4-Diamino-6-pteridyl)-methyl)amino)benzoyl)-L-glutamic acid', 'AMINOPTERIN [HSDB]', 'Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-, L-', 'Kyselina N-(p-((2,4-diamino-6-pteridinyl)methyl)benzoyl)-L(+)-glutamova [Czech]', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)amino)benzoyl)-L(+)-glutamova [Czech]', 'AMINOPTERIN [WHO-DD]', '4-26-00-03831 (Beilstein Handbook Reference)', 'BIDD:GT0600', 'CHEMBL376180', 'SCHEMBL1626034', 'SCHEMBL23086141', 'Tox21_110069', 'Tox21_300627', 'BDBM50367055', 'AKOS040759239', 'Kyselina N-(p-((2,4-diamino-6-pteridinyl)methyl)benzoyl)-L(+)-glutamova', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)amino)benzoyl)-L(+)-glutamova', 'DB08878', 'METHOTREXATE RC B ( AMINOPTERIN)', 'NCGC00254512-01', 'NCGC00348366-01', 'HY-14518', 'A0410', 'CS-0003421', 'METHOTREXATE IMPURITY B [EP IMPURITY]', 'A-7170', 'EN300-7480753', 'A830273', 'Q415734', 'Aminopterin, powder, BioReagent, suitable for cell culture', '(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid', '(S)-2-(4-((2,4-diaminopteridin-6-yl)methylamino)benzamido)pentanedioic acid', 'N-(P-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)AMINO)BENZOYL)GLUTAMIC ACID', '(2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid', '(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid', 'Aminopterin, Hybri-Max(TM), 50 x, gamma-irradiated, lyophilized powder, BioXtra, suitable for hybridoma', '(2S)-2-[[4-[[(2,4-Diaminopteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic Acid', 'Methotrexate Impurity B', '4-Aminofolic acid; APGA', 'aminopterin', 'Aminopterin', '54-62-6']"	440.155666	-1.435569999999998	missing	mcebio	pluskal_mce_1D3_K3_id
BOPGDPNILDQYTO-NNYOXOHSSA-N	BOPGDPNILDQYTO	NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)C=CC1	NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1	NADH	"['NADH', 'DPNH', '58-68-4', 'beta-DPNH', 'beta-NADH', '1,4-Dihydronicotinamide adenine dinucleotide', 'Dihydrocozymase', 'Coenzyme I, reduced', 'Cozymase I, reduced', 'NADH2', 'dihydronicotinamide adenine dinucleotide', 'Dihydrocodehydrogenase I', 'Reduced codehydrogenase I', 'Reduced nicotinamide adenine diphosphate', 'Codehydrase I, reduced', 'Dihydronicotinamide mononucleotide', 'Reduced nicotinamide-adenine dinucleotide', 'Codehydrogenase I, reduced', 'Reduced diphosphopyridine nucleotide', 'NAD reduced form', '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate', 'Reduced Nicotinamide Adenine Dinucleotide', 'CHEBI:16908', 'Dihydronicotinamide-adenine dinucleotide', '4J24DQ0916', 'Nicotinamide-adenine dinucleotide, reduced', 'nicotinamide adenine dinucleotide (reduced)', ""Adenosine 5'-(trihydrogen diphosphate), P'.fwdarw.5'-ester with 1,4-dihydro-1-.beta.-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with 1,4-dihydro-1beta-D-ribofuranosylnicotinamide"", 'nadh hydride', 'coenzyme-I', 'b-dpnh', 'UNII-4J24DQ0916', 'EINECS 200-393-0', 'ENADA', 'b-NADH', 'Nicotinamide - adenine dinucleotide, reduced', 'NADH [WHO-DD]', 'bmse000054', 'SCHEMBL8187', 'NAD REDUCED FORM [MI]', 'GTPL4487', 'CHEMBL1234616', 'DTXSID30889320', 'DB00157', '[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid', ""Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide (9CI)"", ""Adenosine 5'-(trihydrogen pyrophosphate), 5'->5'-ester with 1,4-dihydro-1-beta-D-ribofuranosylnicotinamide (8CI)"", ""adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}"", ""Adenosine pyrophosphate, 5'->5'-ester with 1,4-dihydro-1-beta-D-ribofuranosylnicotinamide (7CI)"", 'C00004', 'EN300-19742425', 'Q26987453', '((2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl)methoxy-((((2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl)methoxy)hydroxyphosphoryl)oxyphosphinic acid', '[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate', ""Adenosine 5'-(trihydrogen diphosphate), 5'->'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", ""ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'->5'-ESTER WITH 1,4-DIHYDRO-1-.BETA.-D-RIBOFURANOSYL-3-PYRIDINECARBOXAMIDE"", ""Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen diphosphate), P'.fwdarw.5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen diphosphate), P'a5'-ester with 1,4-dihydro-1-.beta.-D-ribofuranosyl-3-pyridinecarboxamide"", ""Adenosine 5'-(trihydrogen diphosphate), P'-->5'-ester with 1,4-dihydro-1-.beta.-D-ribofuranosyl-3-pyridinecarboxamide"", '606-68-8', 'NADH (disodium salt)', 'Disodium nicotinamide adenine dinucleotide', 'NADH disodium salt', 'Disodium NADH', 'beta-Nicotinamide Adenine Dinucleotide Disodium Salt', '8295030YNC', 'disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate', 'NADH, disodium salt hydrate', ""Adenosine 5'-(trihydrogen diphosphate), P'.fwdarw.5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide, disodium salt"", 'UNII-8295030YNC', 'NADH-Dinatriumsalz', 'EINECS 210-123-3', 'Cozymase Disodium Salt', 'Reduced beta-nicotinamide adenine dinucleotide disodium salt', 'beta-DPNH Disodium Salt', 'beta-NADH Disodium Salt', 'Coenzyme I Disodium Salt', 'DISODIUM NADH [INCI]', 'Dihydronicotinamide-adenine dinucleotide, disodium salt', 'Nicotinamide-adenine dinucleotide, reduced, disodium salt', 'DTXSID901014657', 'MFCD00036200', 'AKOS024306766', 'AC-37029', 'AS-75103', 'D0920', 'beta-Nicotinamideadeninedinucleotidedisodiumsalt', 'beta-Diphosphopyridine Nucleotide Disodium Salt', 'C75833', 'NICOTINAMIDE ADENINE DINUCLEOTIDE DISODIUM', 'Q27269326', 'DISODIUM NICOTINAMIDE ADENINE DINUCLEOTIDE REDUCED', 'NICOTINAMIDE ADENINE DINUCLEOTIDE DISODIUM REDUCED', 'beta-Nicotinamide adenine dinucleotide reduced disodium salt', '.BETA.-NICOTINAMIDE ADENINE DINUCLEOTIDE DISODIUM SALT', '((2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl)methoxy-((((2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl)methoxy)hydroxyphosphoryl)oxyphosphinic acid disodium salt', ""Adenosine 5'-(trihydrogen diphosphate), 5'->'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide, disodium salt"", ""Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with 1,4-dihydro-1-beta-D-ribofuranosylnicotinamide, sodium salt (1:2)"", 'disodium [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl ({[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate', 'NADH', 'NADH (disodium salt)', '606-68-8']"	665.124772	-3.495429999999996	missing	mcebio	pluskal_mce_1D3_K3_id
XCCTYIAWTASOJW-XVFCMESISA-N	XCCTYIAWTASOJW	O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Uridine 5'-diphosphate	"[""Uridine 5'-diphosphate"", 'URIDINE DIPHOSPHATE', ""uridine-5'-diphosphate"", '58-98-0', ""Uridine 5'-(trihydrogen diphosphate)"", 'UDP', ""5'-UDP"", ""Uridine 5'-pyrophosphate"", ""Uridine 5'-pyrophosphoric acid"", 'CHEMBL130266', '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate', 'CHEBI:17659', '5G0F599A1Y', ""Uridine, 5'-(trihydrogen diphosphate)"", '((2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate', '[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid', 'Uridine Pyrophosphate', 'EINECS 200-409-6', 'UNII-5G0F599A1Y', '1gww', '1gx4', '1o7o', 'URIDINE_DIPHOSPHATE', 'bmse000266', ""Uridine 5'-pyrophosphorate"", 'Uridine diphosphate (6CI)', 'SCHEMBL4245', 'Lopac0_001205', 'Uridine pyrophosphate (7CI)', 'GTPL1749', 'DTXSID001018933', 'BDBM50118239', 'BDBM50403871', ""URIDINE 5'-DIPHOSPHATE [MI]"", ""URIDINE 5'-DIPHOSPHORIC ACID"", ""uridine 5''-(trihydrogen diphosphate)"", 'DB03435', ""Uridine 5'-(trihydrogen pyrophosphate)"", 'NCGC00163324-01', 'NS00015192', ""Uridine 5'-(trihydrogen diphosphate) (9CI)"", '27821-45-0', 'C00015', ""Uridine 5'-(trihydrogen pyrophosphate) (8CI)"", 'Q412593', ""Uridine 5'-(trihydrogen diphosphate-P-32P) (9CI)"", '((2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyltrihydrogendiphosphate', '2,4(1H,3H)-pyrimidinedione, 1-[5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-ribofuranosyl]-', 'Udp-na2', ""Uridine 5'-?diphosphate"", 'MFCD04975448', ""Uridine-5'-diphosphate disodium salt"", 'UDP disodium salt', ""Uridine 5'-diphosphate sodium"", ""Uridine 5'-diphosphoric acid disodium salt"", ""Uridine 5'-diphosphate disodium salt"", ""Uridine-5'-diphosphoglucose disodium salt"", 'Disodium;[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate', 'disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate', 'sodium ((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogen diphosphate', ""Uridine 5'-Diphosphate Sodium Salt"", '21931-53-3', 'UDPdisodiumsalt', 'SCHEMBL1873401', 'CHEMBL1457622', 'HMS3263B12', 'Tox21_501205', 'HG1373', 'AKOS015893509', 'CCG-222509', 'LP01205', 'NCGC00094452-01', 'NCGC00261890-01', ""Uridine 5'-diphosphate disodium salt hyd"", 'AS-12237', 'EU-0101205', 'U 4125', 'Uridine 5a(2)-diphosphate disodium salt hydrate', 'A819204', ""Uridine 5'-diphosphate"", ""Uridine-5'-diphosphate disodium salt"", '27821-45-0']"	404.002197	-0.8181200000000002	negative	mcebio	pluskal_mce_1D3_K3_id
MXHRCPNRJAMMIM-SHYZEUOFSA-N	MXHRCPNRJAMMIM	O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	2'-DEOXYURIDINE	"[""2'-DEOXYURIDINE"", '951-78-0', 'deoxyuridine', 'Uracil deoxyriboside', '2-Deoxyuridine', '1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', ""Uridine, 2'-deoxy-"", 'Deoxyribose uracil', ""2'-Desoxyuridine"", 'dURD', ""2'-Deoxyuridine-1'-d"", '1-(2-Deoxy-beta-D-ribofuranosyl)uracil', 'W78I7AY22C', 'CHEBI:16450', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', 'MFCD00006527', 'CCRIS 2832', 'NSC 23615', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Desoxyuridine', '1-(2-Deoxy-beta-D-erythro-pentofuranoxyl)uracil', 'Uracil desoxyuridine', 'DUR', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-ribofuranosyl)-', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-erythro-ribofuranosyl)-', 'EINECS 213-455-7', 'BRN 0024433', 'UNII-W78I7AY22C', 'NSC-23615', '1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil', ""Uridinie, 2'-deoxy-"", '2yb0', 'DEOXYURIDINE [MI]', 'bmse000320', 'SCHEMBL28844', 'MLS001066344', 'CHEMBL353955', '2 inverted exclamation marka-dU', ""2'-Deoxyuridine, >=98.5%"", 'AMY6955', 'DTXSID30883621', 'HMS2267D16', 'HY-D0186', 's5505', 'ZINC00155696', 'AKOS015833069', 'AKOS015896792', '1-(2-Deoxy-ss-D-ribofuranosyl)uracil', 'CCG-247504', 'CS-W019820', 'DB02256', 'PS-7750', '1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-furan-2-yl)pyrimidine-2,4(1H,3H)-dione', '1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dihydropyrimidine-2, 4-dione', 'NCGC00142492-01', 'BP-58660', 'SMR000112296', '1-(2-Deoxy-D-erythro-pentofuranosyl)uracil', 'D0060', 'NS00014663', '1-(2-Deoxy-delta-erythro-pentofuranosyl)uracil', 'C00526', 'O10766', 'EN300-7374520', 'Q419140', 'J-700048', '1-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)URACIL', 'E73B1553-A13A-4989-B045-A589A8F2B9DC', '1-(2-deoxy-beta-D-ribofuranosyl)-2,4(1H,3H)-Pyrimidinedione', '1-(2-deoxy-beta-delta-ribofuranosyl)-2,4(1H,3H)-Pyrimidinedione', '1-(2-deoxy-beta-D-erythro-pentofuranosyl)-2,4(1H,3H)-Pyrimidinedione', '1-(2-deoxy-beta-delta-erythro-pentofuranosyl)-2,4(1H,3H)-Pyrimidinedione', '1-((2R,4S,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1-H-pyrimidine-2,4-dione', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', ""2'-dU"", ""2'-DEOXYURIDINE"", ""2'-Deoxyuridine"", '951-78-0']"	228.074621	-0.0229200000000001	negative	mcebio	pluskal_mce_1D3_K3_id
HWXBTNAVRSUOJR-GSVOUGTGSA-N	HWXBTNAVRSUOJR	O=C(O)CCC(O)C(=O)O	O=C(O)CC[C@@H](O)C(=O)O	13095-47-1	['13095-47-1', '(2R)-2-hydroxypentanedioic acid', '(R)-2-Hydroxypentanedioic acid', 'D-2-Hydroxyglutaric acid', '(R)-2-hydroxyglutarate', '(R)-2-hydroxyglutaric acid', '(R)-Hydroxyglutarate', 'Pentanedioic acid, 2-hydroxy-, (2R)-', 'd-alpha-hydroxyglutaric acid', 'R9UK2G8Y79', '2-Hydroxyglutaric acid, (R)-', 'CHEMBL1614745', 'CHEBI:32796', 'Glutaric acid, 2-hydroxy-, D-', '(R)-(-)-2-Hydroxyglutaric acid', 'Pentanedioic acid, 2-hydroxy-, (R)-', 'D-2-Hydroxyglutarate', 'D-Hydroxyglutarate', '2HG', 'D-a-Hydroxyglutarate', '2-hydroxy-D-Glutarate', '(R)-a-Hydroxyglutarate', 'delta-2-Hydroxyglutarate', 'D-a-Hydroxyglutaric acid', '2-hydroxy-delta-Glutarate', 'D-?-Hydroxyglutaric Acid', 'D-|A-Hydroxyglutaric acid', '2-hydroxy-D-Glutaric acid', '(R)-alpha-Hydroxyglutarate', 'delta-alpha-Hydroxyglutarate', 'SCHEMBL8032', '(R)-a-Hydroxyglutaric acid', 'UNII-R9UK2G8Y79', 'delta-2-Hydroxyglutaric acid', '(R)-2-hydroxy-Pentanedioate', '2-hydroxy-delta-Glutaric acid', '(R)-2-Hydroxypentanedioicacid', '(R)-alpha-Hydroxyglutaric acid', 'delta-alpha-Hydroxyglutaric acid', '(R)-alpha-Hydroxyglutaric acid-', '(R)-2-hydroxy-Pentanedioic acid', 'DTXSID80897218', 'BDBM50361471', 'AKOS027325193', 'FD21404', 'BS-50252', '(R)-.ALPHA.-HYDROXYGLUTARIC ACID-', 'HY-113038', 'CS-0059411', 'NS00014810', 'C01087', 'EN300-209542', '93397C3E-3CE9-4FEA-A2ED-8F6FA59A1FEA', 'Q27104222', 'Z1205493868', '636-67-9', '103404-90-6', 'D-α-Hydroxyglutaric acid (disodium)', 'Sodium (R)-2-hydroxypentanedioate', 'Disodium (R)-2-Hydroxyglutarate', 'D-2-Hydroxypentanedioic acid disodium salt', 'D-alpha-Hydroxyglutaric acid disodium', 'MDK4906', 'disodium (2R)-2-hydroxypentanedioate', '2R-hydroxy-pentanedioic acid, disodium salt', 'C5H6Na2O5', 'D-alpha-Hydroxyglutaric acid disodium salt', 'disodium;(2R)-2-hydroxypentanedioate', 'MFCD00069573', 'D-A-HYDROXYGLUTARIC ACID DISODIUM', 'Pentanedioic acid, 2-hydroxy-, disodium salt, (R)-', 'D-??-Hydroxyglutaric acid disodium', 'D-2-Hydroxypentanedioic acid-2Na+', 's7873', 'AKOS016003104', 'r-2-hydroxyglutaric acid disodium salt', 'AS-61357', 'D- alpha -Hydroxyglutaric acid disodium salt', 'A12901', 'A13632', 'EN300-212437', 'O12071', 'Sodium (R)-2-hydroxypentanedioate, 2R)-2-Hydroxypentanedioic Acid Disodium Salt', '13095-47-1', 'D-α-Hydroxyglutaric acid (disodium)', '103404-90-6']	148.037173	-0.7032999999999998	missing	mcebio	pluskal_mce_1D3_K4_id
LPLVUJXQOOQHMX-QWBHMCJMSA-N	LPLVUJXQOOQHMX	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Glycyrrhizic acid	['Glycyrrhizic acid', 'glycyrrhizin', '1405-86-3', 'Glycyrrhizinic acid', 'Glycyron', 'Glycyrrhetinic acid glycoside', 'potenlini', 'Glizigen', 'glycyrrhizate', 'glyzyrrhizin', '18-beta-Glycyrrhizic acid', 'beta-Glycyrrhizin', '18beta-Glycyrrhizic acid', 'Glycyrrizin', 'Rizinsan K2 A2 (free acid)', 'HSDB 496', 'CHEBI:15939', 'EINECS 215-785-7', 'Glycyrrhizin [JAN]', 'Liquorice', '.beta.-glycyrrhizin', 'NSC 167409', 'NSC 234419', 'NSC-167409', 'NSC-234419', 'UNII-6FO62043WK', 'BRN 0077922', 'CCRIS 8444', 'DTXSID8047006', '6FO62043WK', '18.beta.-glycyrrhizic acid', 'Glycyrrhizinate', 'CHEMBL441687', 'NSC 2800', 'DTXCID6027006', '4-18-00-05156 (Beilstein Handbook Reference)', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20beta-Carboxy-11-oxo-30-norolean-12-en-3beta-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuron osyl-', 'GLYCYRRHIZIN (II)', 'GLYCYRRHIZIN [II]', 'Glycyrrhitin', 'Dermacrin', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', 'GLYCYRRHIZIC ACID (MART.)', 'GLYCYRRHIZIC ACID [MART.]', 'GLYCYRRHIZIC ACID (USP-RS)', 'GLYCYRRHIZIC ACID [USP-RS]', 'NSC167409', 'Glycyram', 'Neo-Umor', 'Acid, Glycyrrhizic', '(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid', 'CAS-1405-86-3', 'Acid, Glycyrrhizinic', '132215-36-2', 'MFCD00065194', 'NSC234419', 'NCGC00183128-01', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', 'ammonium-glycyrrhizinate', 'Glycyrrhizic acid, 2K', 'beta-Glycyrrhizinic acid', 'GLYCYRRHIZIN [HSDB]', 'SCHEMBL17684', 'alpha-D-glucopyranosiduronic acid, (3 beta,20 beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'BIDD:ER0363', 'GLYCYRRHIZIC ACID [MI]', 'GTPL4688', 'GLYCYRRHIZIC ACID [INCI]', 'Glycyrrhizin (Glycyrrhizic Acid)', 'GLYCYRRHIZIC ACID [WHO-DD]', 'HY-N0184', 'Tox21_111520', 'Tox21_113426', 'Tox21_303493', 'BDBM50185127', 'HMDB:0029843', 's2302', 'AKOS015893086', 'AKOS015969345', 'CCG-270511', 'CS-7695', 'DB13751', 'GM-1292', 'NCGC00257455-01', 'NCGC00386162-01', 'NCGC00386162-02', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '1ST40365', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-', 'AS-13001', 'E958', 'G0150', 'NS00008393', 'AB01566834_01', 'EN300-25023649', 'Q418705', 'Q-201172', 'BRD-K83486494-318-01-5', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE)', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE) [DSC]', 'Glycyrrhizic acid, United States Pharmacopeia (USP) Reference Standard', 'Glycyrrhizic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylicacid', '(3.beta.,20.beta.)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-.beta.-1- 7-glucopyranuronosyl-.alpha.-D-glucopyranosiduronic acid', '(3.BETA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-.ALPHA.-D-GLUCOPYRANOSIDURONIC ACID', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20BETA-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3BETA-YL-2-O-BE TA-D-GLUCOPYRANURONOSYL-ALPHA-D-GLUCOPYRANOSIDURONIC ACID', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-', 'Glycyrrhizia uralensis Fisch', 'xy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carbo', '68797-35-3', 'Dipotassium glycyrrhizinate', 'Glycyrrhizic acid (dipotassium); Dipotassium glycyrrhizate', 'Glycyrrhizic acid', 'Dipotassium glycyrrhizinate', '68797-35-3']	822.403786	2.245600000000003	both	mcebio	pluskal_mce_1D3_K4_id
ZSLZBFCDCINBPY-ZSJPKINUSA-N	ZSLZBFCDCINBPY	CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	ACETYL COENZYME A	"['ACETYL COENZYME A', 'acetyl-CoA', '72-89-9', 'S-Acetyl coenzyme A', 'Acetyl CoA', 'AcCoA', 'Coenzyme A, S-acetate', 'S-acetyl-CoA', 'acetyl coenzyme *a', 'S-Acetylcoenzyme A', 'S-acetyl-coenzyme A', 'acetyl-S-CoA', 'ac-CoA', 'ac-S-CoA', 'acetylcoenzyme-A', 'CHEBI:15351', '76Q83YLO3O', 'S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate', 'CHEMBL1230809', 'acetyl coenzyme-A', 'acetylCoA', ""3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)"", 'ACO', 'ACETYL COENZYME A TRILITHIUM SALT TRIHYDRATE', '66874-07-5', '12-Hydroxy Taurolithocholic Acid Sulfate Disodium Salt', 'UNII-76Q83YLO3O', 'ac-Coenzyme A', 'S-acetate CoA', 'S-acetyl CoA', 'ac-S-Coenzyme A', 'EINECS 200-790-9', 'acetyl-S-Coenzyme A', 'S-acetate Coenzyme A', 'SCHEMBL6086', 'GTPL3038', 'DTXSID30992686', 'ZSLZBFCDCINBPY-ZSJPKINUSA-N', 'BDBM213238', 'MOLI001840', 'BDBM50541870', 'LMFA07050281', 'AKOS025311419', 'DB-074639', 'HY-114293', 'CS-0081944', 'NS00016933', 'C00024', '11C-Acetylcoenzyme-A; (Acyl-CoA); [M+H]+;', 'Q715317', '9H-purin-6-amine,9-[5-O-[[[[[(3R)-4-[[3-[[2-(acetylthio)ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-beta-D-ribofuranosy', 'l]-', 'S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name)', '102029-73-2', 'Acetyl Coenzyme A (trisodium)', 'Acetyl Coenzyme A trisodium', 'HY-113596', 'CS-0062861', 'Acetyl-CoA (trisodium)', 'ACETYL COENZYME A', 'Acetyl Coenzyme A (trisodium)', '102029-73-2']"	809.125774	-2.124429999999994	missing	mcebio	pluskal_mce_1D3_K4_id
YXSLJKQTIDHPOT-LJCJQEJUSA-N	YXSLJKQTIDHPOT	COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)cc2)cc1	COc1c(OC)cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2cc(OC)c(OC)cc2)cc1	Cisatracurium	"['Cisatracurium', 'Cisatracurium cation', '96946-41-7', 'Cisatracurium ion', 'UNII-QX62KLI41N', 'QX62KLI41N', ""(1R-cis,1'R-cis)-atracurium"", 'CHEBI:140621', 'DTXSID60873212', ""(1R,2R,1'R,2'R)-atracurium"", ""(1R,2R,1'R,2'R)-2,2'-(PENTANE-1,5-DIYLBIS(OXY(3-OXOPROPANE-3,1-DIYL)))BIS(1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINIUM)"", ""(1r,2r,1'r,2'r)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,2R,1'R,2'R)-"", ""Isoquinolinium, 2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,1'R,2R,2'R)-"", ""(1R-cis,1'R-cis)-2,2'-(pentane-1,5-diylbis(oxy(3-oxopropane-3,1-diyl)))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium)"", ""(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]"", 'SKE79AOA7L', 'CISATRACURIUM [VANDF]', 'CISATRACURIUM [WHO-DD]', 'CHEMBL1201248', 'SCHEMBL13057748', 'DTXCID90820714', 'DB00565', 'DB13450', '5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate', 'NS00073635', 'AB01566880_01', ""ATRACURIUM, (1R,1'R,2R,2'R)-(+/-)-"", ""(1R,1'R,2R,2'R)-2,2'-((Pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium)"", ""RAC-(1R,2R,1'R,2'R)-2,2'-(PENTANE-1,5-DIYLBIS(OXY(3-OXOPROPANE-3,1-DIYL)))BIS(1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINIUM)"", ""2,2'-[Pentamethylenebis(oxycarbonylethylene)]bis[(1R,2R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinolinium]"", '96946-42-8', 'Cisatracurium (besylate)', 'Cisatracurium besylate', 'Nimbex', 'Cisatracurium besilate', '51W89', 'Cisatracurium besylate [USAN]', 'Cisatracurium (as besilate)', '80YS8O1MBS', 'Cisatracurium besilate [INN]', 'CHEBI:3721', ""(1R,1'R,2R,2'R)-2,2'-((pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium) benzenesulfonate"", '96946-42-8 (besylate)', '(1R,2R)-2-(2-Carboxyethyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinolinium benzenesulfonate, pentamethylene ester', ""(1R-cis,1'R-cis)-Atracurium besylate"", '51-W89', '51W-89', '51-W-89', 'Cisatracurium besilate (INN)', 'NIMBEX PRESERVATIVE FREE', 'Cis-Atracurium Besylate', 'UNII-80YS8O1MBS', 'Nimbium', ""Atracurium besylate 1R-cis,1R'-cis form"", 'Nimbex Forte', 'NCGC00017127-01', 'CAS-64228-81-5', 'Nimbex (TN)', 'Cisatracurium Besylate Preservative Free', 'cis-Atracurium besilate', ""Isoquinolinium,2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-,(1R,1'R,2R,2'R)-, dibenzenesulfonate"", 'Y78PS7MEDE', 'SCHEMBL40669', 'Cisatracurium besylate (USP)', 'cisatracurium dibenzenesulfonate', 'Cisatracurium besylate (Nimbex)', 'CHEMBL1200641', 'Cisatracurium Besylate (~90%)', 'DTXSID10895045', 'HMS3715P04', 'HMS3884L07', 'CISATRACURIUM BESYLATE [MI]', 'benzenesulfonate;5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate', 'EX-A2646', 'MFCD00871018', 's2113', 'CISATRACURIUM BESYLATE [VANDF]', 'AKOS026750111', 'CISATRACURIUM BESILATE [MART.]', 'CCG-221271', 'CISATRACURIUM BESILATE [WHO-DD]', 'CISATRACURIUM BESYLATE [USP-RS]', ""(1R,2R,1'R,2'R)-atracurium besylate"", 'BS-17985', 'HY-13596', ""Isoquinolinium, 2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, dibenzenesulfonate, (1R-(1alpha,2alpha(1'R(sup *),2'R(sup *))))-"", 'CISATRACURIUM BESYLATE [ORANGE BOOK]', 'CISATRACURIUM BESILATE [EP MONOGRAPH]', 'SW222230-1', 'CISATRACURIUM BESYLATE [USP MONOGRAPH]', '51 W89', 'D00759', 'EN300-220765', 'Q267669', 'W-60404', 'Z2185279095', ""ATRACURIUM BESYLATE, (1R,1'R,2R,2'R)-(+/-)-"", 'Cisatracurium besilate, EuropePharmacopoeia (EP) Reference Standard', 'Cisatracurium besylate, United States Pharmacopeia (USP) Reference Standard', 'Cisatracurium for peak identification, EuropePharmacopoeia (EP) Reference Standard', 'Cisatracurium for system suitability, EuropePharmacopoeia (EP) Reference Standard', ""(1R,1'R,2R,2'R)-2,2'-((pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium)benzenesulfonate"", '(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dibenzenesulfonate', ""(1R,2R,1'R,2'R)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate"", ""(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,1'R,2R,2'R)-, BENZENESULFONATE (1:2)"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,1'R,2R,2'R)-, DIBENZENESULFONATE"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,1'R,2R,2'R)-REL, DIBENZENESULFONATE"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, DIBENZENESULFONATE, (1R-(1.ALPHA.,2.ALPHA.(1'R*,2'R*)))-"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, DIBENZENESULPHONATE, (1R-(1.ALPHA.,2.ALPHA.(1'R*,2'R*)))-"", 'Cisatracurium', 'Cisatracurium (besylate)', '96946-42-8']"	928.507429	4.037960000000008	missing	mcebio	pluskal_mce_1D3_K4_id
YDBYJHTYSHBBAU-UHFFFAOYSA-O	YDBYJHTYSHBBAU	C[S+](C)CCC(N)C(=O)O	C[S+](C)CCC(N)C(=O)O	S-methylmethionine	['S-methylmethionine', '13065-25-3', '(3-amino-3-carboxypropyl)-dimethylsulfanium', 'S**+-methylmethionine', 'S-Methyl-DL-methioninsulfonium', 'Chloride, Methionine Methylsulfonium', 'Methylmethionine Sulfonium', 'SCHEMBL76428', 'CHEMBL2111021', 'DTXSID00859813', 'NS00126846', '(3-Amino-3-carboxypropyl)(dimethyl)sulfanium', 'Q1329492', '(3-Amino-3-carboxypropyl)dimethylsulfonium(1+), 9CI, 8CI', '2766-51-0', '3493-12-7', 'DL-Methionine methylsulfonium (chloride)', 'DL-Methionine methylsulfonium chloride', 'SULFONIUM, (3-AMINO-3-CARBOXYPROPYL)DIMETHYL-, CHLORIDE', 'Vitamin U Chloride', '(3-Amino-3-carboxypropyl)dimethylsulfonium Chloride', 'Methylmethionine sulfonium chloride, dl-', 'DTXSID6046713', '5Q59I6H55O', '(3-amino-3-carboxypropyl)-dimethylsulfanium;chloride', 'FEMA No. 3445', 'Methionylmethylsulfonium chloride', 'L-METHIONINE-D3 (S-METHYL-D3)-METHYL-D3 SULFONIUM CHLORIDE', 'S-Methylmethionine sulfonium chloride; U-Vi', 'Cabagin-U', 'EINECS 222-484-4', 'Methionine methylsulfonium chloride, dl-', 'VITAS-U', 'AI3-63159', 'NCGC00167557-01', 'DL-methylmethionine chloride', '(3-Carboxy-3-aminopropyl)dimethylsulfonium chloride', 'SCHEMBL514842', 'UNII-5Q59I6H55O', '(3-Amino-3-carboxypropyl)dimethylsulfonium chloride, dl-', 'CHEMBL2107104', 'DTXCID4026713', 'Sulfonium, (3-carboxy-3-aminopropyl)dimethyl-, chloride', '(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium chloride', 'HY-N6655', 'S-Methylmethioninesulfonium Chloride', 'Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, (+-)-', 'Tox21_112552', 'MFCD00031700', 'METHYLMETHIONINE CHLORIDE, DL-', 'AKOS009031612', 'DL-methionine methylsulfoniuym chloride', 'CCG-266581', 'LS-13209', 'CAS-3493-12-7', 'CS-0083177', 'FT-0625490', 'FT-0671136', 'M0644', 'DL-METHIONINE METHYLSULPHONIUM CHLORIDE', 'S-METHYLMETHIONINE DL-FORM CHLORIDE [MI]', 'Q27262729', 'DL-Methionine methylsulfonium chloride, >=99.0% (AT)', 'Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride (1:1)', '.GAMMA.-DIMETHYLSULFONIUM-.ALPHA.-AMINOBUTYRIC ACID CHLORIDE', 'DL-(3-AMINO-3-CARBOXYPROPYL)DIMETHYLSULFONIUM CHLORIDE [FHFI]', 'SULFONIUM, (3-AMINO-3-CARBOXYPROPYL)DIMETHYL-, CHLORIDE, (+/-)-', 'S-methylmethionine', 'DL-Methionine methylsulfonium (chloride)', '3493-12-7']	164.073976	-0.3336999999999995	missing	mcebio	pluskal_mce_1D3_K4_id
YGPSJZOEDVAXAB-MRVPVSSYSA-N	YGPSJZOEDVAXAB	Nc1ccccc1C(=O)CC(N)C(=O)O	Nc1ccccc1C(=O)C[C@@H](N)C(=O)O	D-Kynurenine	['D-Kynurenine', '13441-51-5', '(R)-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid', 'Kynurenine, D-', '(2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid', 'DK8PQD0WC5', 'CHEBI:86262', 'UNII-DK8PQD0WC5', 'D-2-Amino-4-[2-aminophenyl]-4-oxobutanoic acid', 'D-Kynurenine, free base', 'KYNURENINE, (R)-', 'KYNURENINE, (-)-', 'GTPL5799', 'Benzenebutanoic acid, alpha,2-diamino-gamma-oxo-, (R)-', 'CHEMBL1233899', 'SCHEMBL13969610', 'DTXSID50360767', 'YGPSJZOEDVAXAB-MRVPVSSYSA-N', 'Benzenebutanoic acid, alpha,2-diamino-gamma-oxo-, (alphaR)-', 'TNP00279', 'MFCD00133224', 'AKOS015891029', 'AM83692', 'CS-W015218', 'HY-W014502', 'NCGC00017339-01', 'NCGC00163346-01', 'AS-67716', 'F19570', 'K-8980', '(R)-2-Amino-4-(2-aminophenyl)-4-oxobutanoicacid', 'D-Kynurenine free base (H-D-Asp(Ph(2-NH2))-OH)', '(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate', 'Q27077082', 'BENZENEBUTANOIC ACID, .ALPHA.,2-DIAMINO-.GAMMA.-OXO-, (R)-', 'BENZENEBUTANOIC ACID, .ALPHA.,2-DIAMINO-.GAMMA.-OXO-, (.ALPHA.R)-', 'D-KYN', 'D-Kynurenine', 'D-Kynurenine', '13441-51-5']	208.084792	-0.1818199999999998	positive	mcebio	pluskal_mce_1D3_K4_id
KPYSYYIEGFHWSV-QMMMGPOBSA-N	KPYSYYIEGFHWSV	NCC(CC(=O)O)c1ccc(Cl)cc1	NC[C@H](CC(=O)O)c1ccc(Cl)cc1	(R)-Baclofen	['(R)-Baclofen', 'Arbaclofen', '69308-37-8', '(R)-4-Amino-3-(4-chlorophenyl)butanoic acid', 'd-Baclofen', '(-)-Baclofen', '(R)-(-)-Baclofen', 'R-(-)-Baclofen', 'STX209', 'R-Baclofen', '(3R)-4-amino-3-(4-chlorophenyl)butanoic acid', 'Baclofen, r-', 'Arbaclofen [USAN]', 'Baclofen, (r)-', 'Baclofen, r(-)-', 'STX 209', 'STX-209', 'NYU6UTW25B', 'CHEMBL301742', '(R)-4-Amino-3-(4-chlorophenyl)butyric Acid', 'Arbaclofen (USAN)', 'C10H12ClNO2', 'Arbaclofen [USAN:INN]', 'UNII-NYU6UTW25B', 'M03BX01', 'MFCD01321057', 'R-Baclofen RS', '2C0', 'Baclofen (r)-form', 'p-chlorophenyl GABA', 'Tocris-0796', 'ARBACLOFEN [INN]', '(R)-4-Amino-3-(4-chloro-phenyl)-butyric acid', 'ARBACLOFEN [WHO-DD]', '[3H](R)-(-)-baclofen', 'SCHEMBL351220', 'GTPL1064', 'GTPL3428', 'R-(+)-Baclofen (free base)', '(betaR)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'AGI-006', 'BACLOFEN (R)-FORM [MI]', 'Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, (R)-', 'DTXSID90219366', 'CHEBI:190735', 'KPYSYYIEGFHWSV-QMMMGPOBSA-N', 'AMY40581', 'Benzeneporopanoic acid, (beta-(aminomethyl)-4-chloro-, (betaR)-', 'BDBM50032964', 'HB0952', 's3072', 'AKOS015893035', 'CCG-266673', 'CS-0889', 'DB08891', 'NCGC00024796-01', 'AC-22385', 'CS-13178', 'HY-17354', '4-Amino-3-(4-chloro-phenyl)-butyric acid', 'A9172', 'B5102', 'NS00099103', '(R)-4-Amino-3-(4-chlorophenyl)butanoicacid', '(3R)-4-azaniumyl-3-(4-chlorophenyl)butanoate', '(R)-4-amino-3-(4-chlorophenyl)butan-oic acid', 'C21605', 'D09791', 'AB01566870_01', 'SR-01000597441', 'SR-01000597441-1', 'Q27074844', '(-)-(3R)-4-AMINO-3-(4-CHLOROPHENYL)BUTANOIC ACID', 'BENZENEPROPANOIC ACID, .BETA.-(AMINOMETHYL)-4-CHLORO-, (.BETA.R)-', 'BENZENEPROPANOIC ACID, .BETA.-(AMINOMETHYL)-4-CHLORO-, (R)-', '(R)-Baclofen', '(R)-Baclofen', '69308-37-8']	213.055656	1.80229	positive	mcebio	pluskal_mce_1D3_K4_id
SEERZIQQUAZTOL-ANMDKAQQSA-N	SEERZIQQUAZTOL	COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(O)CC(=O)O)c(C(C)C)nc1C(C)C	COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C	cerivastatin	['cerivastatin', '145599-86-6', 'cerivastatin acid', 'Lipobay', 'AM91H2KS67', 'CHEBI:3558', 'Cerivastatin (INN)', '(3R,5S,6E)-7-(4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-6-heptenoic acid', '(3R,5S,6E)-7-(4-(p-Fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoic acid', '(3R,5S,E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoic acid', '159813-78-2', 'CERIVASTATIN [INN]', '(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid', 'rel-(3R,5S,E)-7-(4-(4-Fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoic acid', '143201-11-0', '[S-[R*,S*-(E)]]-7-[4-(4-fluorophenyl)-5-methoxymethyl)-2,6bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoate', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-, (3R,5S,6E)-', '6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-, (3R,5S,6E)-', 'Cerivastatin [INN:BAN]', 'Cervastatin', 'Cerivastatin sodium salt hydrate', 'HSDB 7357', '(3R,5S,6E)-7-{4-(4-fluorophenyl)-2,6-bis(1-methylethyl)-5-[(methyloxy)methyl]pyridin-3-yl}-3,5-dihydroxyhept-6-enoic acid', 'CERIVASTATIN [MI]', 'CERIVASTATIN [HSDB]', 'CERIVASTATIN [VANDF]', 'CHEMBL1477', 'UNII-AM91H2KS67', 'SCHEMBL16346', 'SCHEMBL16347', 'BIDD:GT0367', 'CERIVASTATIN [WHO-DD]', 'GTPL2950', 'DTXSID9022786', 'BDBM18376', 'CHEBI:94755', 'SEERZIQQUAZTOL-ANMDKAQQSA-N', 'HMS2089B11', 'AKOS030558488', 'DB00439', '(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-, (S-(R*,S*-(E)))-', 'HY-129458', 'CS-0105635', 'NS00002083', 'C07966', 'D07661', 'AB01275453-01', 'Q423439', 'SR-01000763520', 'SR-01000763520-3', 'BRD-K81169441-236-04-1', '(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1- methylethyl)-3-pyridinyl]-3,5-dihydroxy-, (3R,5S,6E)-', 'rel-(3R,5S,E)-7-(4-(4-Fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoicacid', 'Cerivastatin (sodium)', 'CERIVASTATIN SODIUM', 'Baycol', 'Rivastatin', 'Bay w 6228', 'Certa', 'Cerivastatin sodium [USAN]', 'Cerivastatin, sodium salt', 'Bay-w-6228', 'CERIVASTATIN Na', 'cerivastatin sodium salt', 'CPD000469148', 'CHEBI:3559', '(+)-Sodium (3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoate', 'DTXSID0046488', '143201-11-0 (sodium)', '6Q18G1060S', '6-Heptanoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-(S-(R*,S*-(E)))-, sodium salt', 'DTXCID8026488', 'sodium (3R,5S,E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoate', 'CAS-143201-11-0', 'NCGC00164625-02', 'Cerivastatinsodium', 'UNII-6Q18G1060S', 'Baycol (TN)', '7-(4-(4-Fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyrid-3-yl)-3,5-dihydroxy-6-heptenoate sodium salt', 'bayw6228', 'SCHEMBL41887', 'SCHEMBL41888', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-, monosodium salt, (S-(R*,S*-(E)))-', 'MLS001424071', 'CHEMBL1200563', 'Cerivastatin sodium (JAN/USAN)', 'CERIVASTATIN SODIUM [JAN]', 'HMS2051H13', 'CERIVASTATIN SODIUM [VANDF]', 'CERIVASTATIN SODIUM [MART.]', 'Tox21_112244', 'Tox21_303882', 'CERIVASTATIN SODIUM [WHO-DD]', 'CERIVASTATIN SODIUM SALT [MI]', 'AKOS015967306', 'AKOS025149364', 'Tox21_112244_1', 'CCG-100954', 'NC00204', 'CERIVASTATIN SODIUM [ORANGE BOOK]', 'NCGC00164625-04', 'NCGC00357289-01', '(3R,5S,6E)-7-[4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic Acid Sodium Salt', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-, monosodium salt, (3R,5S,6E)-', 'SMR000469148', 'HY-109523', 'CS-0031250', 'D00889', 'A808034', 'J-007766', 'Q27106131', 'sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate', 'sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoate', 'sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-bis(oxidanyl)hept-6-enoate', 'sodium;(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate', 'cerivastatin', 'Cerivastatin (sodium)', '143201-11-0']	459.242101	4.281840000000003	both	mcebio	pluskal_mce_1D3_K4_id
OVXIMRGEBNSORH-PJRZOMOUSA-N	OVXIMRGEBNSORH	CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O	Fibronectin Adhesion-promoting Peptide	['Fibronectin Adhesion-promoting Peptide', '125720-21-0', 'Heparin binding peptide', 'FIBRONECTINADHESION-PROMOTINGPEPTIDE', 'SCHEMBL3089699', '(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid', 'DTXSID90430998', 'HY-P0306', 'MS-31873', 'G12527', 'Fibronectin Adhesion-promoting Peptide, >=95% (HPLC)', 'Fibronectin Adhesion-promoting Peptide', 'Fibronectin Adhesion-promoting Peptide', '125720-21-0']	1022.577383	-3.51613000000002	missing	mcebio	pluskal_mce_1D3_K5_id
JZYGWEQFALQYNB-OQWKOXFXSA-N	JZYGWEQFALQYNB	CNCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(N)=O)C(C)C)C(C)C	CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C)C(C)C	TRV120055	['TRV120055', 'CHEMBL4588946', '2410957-04-7', 'HY-P2381', 'AKOS040757674', 'MS-31296', 'CS-0133686', 'G17492', '(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanamide', 'TRV120055', 'TRV120055', '2410957-04-7']	742.423842	-3.177030000000002	missing	mcebio	pluskal_mce_1D3_K5_id
YSXKPIUOCJLQIE-UHFFFAOYSA-N	YSXKPIUOCJLQIE	OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2	OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2	biperiden	['biperiden', '514-65-8', 'Akineton', 'Biperidene', 'Biperidine', 'Biperidenum', 'Beperiden', 'Biperidene [INN-French]', 'Biperideno', 'Biperidenum [INN-Latin]', 'Biperideno [INN-Spanish]', 'KL 373', 'alpha-5-Norbornen-2-yl-alpha-phenyl-1-piperidinepropanol', 'Bipariden', 'Akineton-', 'Biperiden HCl', '1-Bicycloheptenyl-1-phenyl-3-piperidino-propanol-1', '3-Piperidino-1-phenyl-1-bicycloheptenyl-1-propanol', '1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol', 'NSC-759145', 'alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol', '0FRP6G56LD', 'CHEMBL1101', 'CHEBI:3112', '1-PIPERIDINEPROPANOL, alpha-5-NORBORNEN-2-YL-alpha-PHENYL-', '3-Piperidino-1-phenyl-1-bicyclo(2.2.1)hepten-(5)-yl-propanol-(1)', '1-(5-bicyclo[2.2.1]hept-2-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol', '1-{bicyclo[2.2.1]hept-5-en-2-yl}-1-phenyl-3-(piperidin-1-yl)propan-1-ol', 'Biperiden [USAN:BAN:INN:JAN]', '1-Piperidinepropanol, .alpha.-bicyclo[2.2.1]hept-5-en-2-yl-.alpha.-phenyl-', 'Akineton (TN)', '1-Piperidinepropanol, .alpha.-bicyclo[2.2.1]hept-5-en-2-yl-.alpha.-phenyl-, hydrochloride', 'NCGC00182965-01', 'EINECS 208-184-6', 'UNII-0FRP6G56LD', 'BRN 0290038', 'Biperiden (JAN/USP/INN)', 'SR-05000001649', 'HSDB 7639', 'Biperiden [USP:INN:BAN:JAN]', '1-PIPERIDINEPROPANOL, .ALPHA.-BICYCLO(2.2.1)HEPT-5-EN-2-YL-.ALPHA.-PHENYL-', '1-(Bicyclo(2.2.1)hept-5-en-2alpha-yl)-1-phenyl-3-piperidinopropanol', '1-Piperidinepropanol, alpha-bicyclo(2.2.1)hept-5-en-2-yl-alpha-phenyl-', 'alpha-(Bicyclo(2.2.1)hept-5-en-2-yl)-alpha-phenyl-1-piperidino propanol', '3-Piperidino-1-phenyl-1-bicyclo(2.2.1)hepten-(5)-yl-propanol-(1) [German]', 'Akinophyl (Salt/Mix)', 'BIPERIDEN [INN]', 'BIPERIDEN [JAN]', 'BIPERIDEN [MI]', 'BIPERIDEN [HSDB]', '5-Norbornene-2-methanol, alpha-phenyl-alpha-(2-piperidinoethyl)-', 'Prestwick0_000502', 'Prestwick1_000502', 'Prestwick2_000502', 'BIPERIDEN [VANDF]', 'BIPERIDEN [MART.]', 'BIPERIDEN [WHO-DD]', 'BIPERIDEN [WHO-IP]', 'NCIOpen2_009564', 'SCHEMBL34957', '5-20-02-00242 (Beilstein Handbook Reference)', 'SPBio_002344', 'GTPL7128', 'BIPERIDEN [USP IMPURITY]', 'DTXSID6022680', 'SCHEMBL20229360', 'HMS2093N17', 'Pharmakon1600-01505514', 'BIPERIDENUM [WHO-IP LATIN]', 'BDBM50240680', 'HY-13204A', 'NSC759145', 'PDSP1_000821', 'PDSP2_000808', '1-(5-bicyclo[2.2.1]hept-2-enyl)-1-phenyl-3-(1-piperidyl)propan-1-ol', 'AKOS016008819', 'CCG-213474', 'CS-1797', 'DB00810', 'NSC 759145', 'SDCCGSBI-0206797.P002', 'NCGC00182965-02', 'NCGC00182965-03', 'NCGC00182965-04', 'NCGC00182965-12', 'SBI-0206797.P001', 'NS00003936', 'C07941', 'D00779', 'A918824', 'EN300-19997207', 'L001222', 'Q414914', 'SR-05000001649-1', 'BRD-A00546892-001-01-8', '.alpha.-5-Norbornen-2-yl-.alpha.-phenyl-1-piperidinepropanol', 'a-bicyclo[2.2.1]hept-5-en-2yl-a-phenyl-1-piperidinepropanol', '1-Piperidinepropanol, .alpha.-5-norbornen-2-yl-.alpha.-phenyl-', '1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol', '1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-(1-piperidinyl)-1-propanol #', '1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol', '5-Norbornene-2-methanol, .alpha.-phenyl-.alpha.-(2-piperidinoethyl)-', '.alpha.-(Bicyclo(2.2.1)hept-5-en-2-yl)-.alpha.-phenyl-1-piperidino propanol', 'Bicyclo[2.2.1]hept-5-ene-2-methanol, .alpha.-phenyl-.alpha.-[2-(1-piperidinyl)ethyl]-', 'Biperiden lactate', 'STL582281', '1235-82-1', 'Biperiden (Hydrochloride)', 'Biperiden hydrochloride', 'Akinophyl', 'Akineton hydrochloride', 'Biperidine hydrochloride', 'Tasmolin', 'Biperidene hydrochloride', 'NSC-84989', 'KL 373 (Hydrochloride)', 'NSC-170950', 'K35N76CUHF', 'DTXSID2047856', 'alpha-5-Norbornen-2-yl-alpha-phenyl-1-piperidinepropanol hydrochloride', '1-Bicycloheptenyl-1-phenyl-3-piperidinopropanol-1 hydrochloride', 'Tasmolin (TN)', '1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride', 'DTXCID2027832', '1-Piperidinepropanol, alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-, hydrochloride (1:1)', 'Akineton, hydrochloride', 'CHEBI:59171', 'SMR001456154', 'WLN: L55 A CUTJ FXQR&2- AT6NTJ &GH', 'EINECS 214-976-2', 'NSC 84989', 'UNII-K35N76CUHF', 'NSC 170950', '.alpha.-5-Norbornen-2-yl-.alpha.-phenyl-piperidinepropanol hydrochloride', '.alpha.-[Bicyclo[2.2.1]hept-5-en-2-yl]-.alpha.-phenyl-1-piperidinepropanol hydrochloride', 'Prestwick_839', 'Biperiden hydrochloride [USP:BAN:JAN]', 'Biperideni hydrochloridum', '1-PIPERIDINEPROPANOL, .ALPHA.-BICYCLO(2.2.1)HEPT-5-EN-2-YL-.ALPHA.-PHENYL-, HYDROCHLORIDE', 'CAS-1235-82-1', '1-Piperidinepropanol, alpha-bicyclo(2.2.1)hept-5-en-2-yl-alpha-phenyl-, hydrochloride', 'alpha-(Bicyclo(2.2.1)hept-5-en-2-yl)-alpha-phenyl-1-piperidinepropanol hydrochloride', 'Piperidinepropanol, alpha-bicyclo(2.2.1)hept-5-en-2-yl-alpha-phenyl-, hydrochloride', 'SCHEMBL40776', 'MLS003915621', 'MLS006011163', 'CHEMBL1201035', 'HMS1569F05', 'NSC84989', 'BIPERIDEN HYDROCHLORIDE [MI]', 'Tox21_112785', 'Tox21_113064', 'Tox21_500217', 'Biperiden hydrochloride (JP17/USP)', 'BIPERIDEN HYDROCHLORIDE [JAN]', 'NSC170950', '1-Piperidinepropanol, alpha-5-norbornen-2-yl-alpha-phenyl-, hydrochloride', 'AKOS024457314', 'Tox21_112785_1', 'BCP9000415', 'BIPERIDEN HYDROCHLORIDE [MART.]', 'BIPERIDEN HYDROCHLORIDE [VANDF]', 'CCG-221521', 'CS-0442', 'LP00217', '1-(5-BICYCLO[2.2.1]HEPT-2-ENYL)-1-PHENYL-3-(1-PIPERIDINYL)PROPAN-1-OL HYDROCHLORIDE', 'BIPERIDEN HYDROCHLORIDE [WHO-DD]', 'BIPERIDEN HYDROCHLORIDE [WHO-IP]', 'NCGC00182965-05', 'NCGC00260902-01', 'HY-13204', 'BIPERIDEN HYDROCHLORIDE [ORANGE BOOK]', 'SW196970-2', 'BIPERIDEN HYDROCHLORIDE [EP MONOGRAPH]', 'BIPERIDEN HYDROCHLORIDE [USP IMPURITY]', 'D02246', 'Biperiden hydrochloride, >=98% (HPLC), powder', 'BIPERIDENI HYDROCHLORIDUM [WHO-IP LATIN]', 'J-004957', 'SR-05000001649-3', 'Q27126508', '1-bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-ylpropan-1-ol hcl', '1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-olhydrochloride', 'biperiden', 'Biperiden (Hydrochloride)', '1235-82-1']	311.224915	3.907690000000003	positive	mcebio	pluskal_mce_1D3_K5_id
VJYKVCURWJGLPG-IQZGDKDPSA-N	VJYKVCURWJGLPG	CN(C)c1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1	CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1	Omadacycline	['Omadacycline', 'Amadacycline', '389139-89-3', 'nuzyra', 'PTK 0796', 'Omadacycline [USAN]', 'PTK-0796', 'PTK 0796;Amadacycline', 'BAY 73-6944', '090IP5RV8F', '389139-89-3 (free base)', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', 'Omadacycline (USAN)', '(4S,4aS,5aR,12aS)-4,7-bis(Dimethylamino)-9-(((2,2-dimethylpropyl)amino)methyl)- 3,10,12,12a- tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2- carboxamide', 'Omadacycline [USAN:INN]', 'UNII-090IP5RV8F', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[(2,2-dimethylpropyl)amino]methyl]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'MK-2764', 'OMADACYCLINE [MI]', 'OMADACYCLINE [INN]', 'OMADACYCLINE [WHO-DD]', 'SCHEMBL1525961', '9-neopentylaminomethylminocycline', 'CHEMBL1689772', 'SCHEMBL17150976', 'SCHEMBL20952297', 'GTPL10839', 'PTK-796', 'PTK0796', 'CHEBI:177758', 'DTXSID201027687', 'BCP12946', 'EX-A4252', 'compound 6 [PMID: 21302930]', 'CS-1338', 'DB12455', 'BAY-73-6944', 'BAY-73-7388', 'NCGC00378946-03', 'AC-33245', 'HY-14865', 'NS00069930', 'PTK 0796, BAY 73-6944', 'D09647', 'E80520', 'EN300-20385155', 'Q15426992', '(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-((neopentylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)-3,10,12,12A- TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-(((2,2- dimethylpropyl)amino)methyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a- tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'U3B', '1075240-43-5', 'Omadacycline (tosylate)', 'Omadacycline tosylate', 'Omadacycline tosylate [USAN]', 'Omadacycline tosilate', '5658Y89YCD', 'Omadacycline tosylate (USAN)', 'Amadacyclin tosylate', 'PTK 0796 tosylate', 'UNII-5658Y89YCD', 'Nuzyra (TN)', 'Omadacycline p-Toluenesulfonate', 'CHEMBL2103854', 'DTXSID501027686', 'OMADACYCLINE TOSYLATE [MI]', 'EX-A4608', 'HY-14865B', 's8871', 'OMADACYCLINE TOSILATE [WHO-DD]', 'AC-33241', 'MS-31262', 'OMADACYCLINE TOSYLATE [ORANGE BOOK]', 'D09940', 'F78031', 'Q27261373', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;4-methylbenzenesulfonic acid', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-((neopentylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide 4-methylbenzenesulfonate', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)- 3,10,12,12A- TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE MONO(4-METHYBENZENESULFONATE) (SALT)', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-{((2,2-dimethylpropyl)amino)methyl}-3,10,12,12a- tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide mono(4-methybenzenesulfonate) (salt)', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-(((2,2- DIMETHYLPROPYL)AMINO)METHYL)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A- TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-, 4-METHYLBENZENESULFONATE (1:1)', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-(((2,2-dimethylpropyl)amino)methyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a- tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-, 4-methylbenzenesulfonate (1:1)', 'PTK 0796 (tosylate); Amadacycline (tosylate)', 'Omadacycline', 'Omadacycline (tosylate)', '1075240-43-5']	556.2897	0.1585500000000048	missing	mcebio	pluskal_mce_1D3_K5_id
VWWQXMAJTJZDQX-YDYXIZBNSA-N	VWWQXMAJTJZDQX	Cc1cc2c(cc1C)n(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)c1nc(=O)[nH]c(=O)c-1n2	Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1nc(=O)[nH]c(=O)c-1n2	HY-B1654	['HY-B1654', 'CS-0013607', '84366-81-4', 'Flavin adenine dinucleotide (disodium salt)', 'HY-B1654A', 'CS-7722', 'FAD (disodium salt); FAD-Na2', 'HY-B1654', 'Flavin adenine dinucleotide (disodium salt)', '84366-81-4']	785.157135	-2.3510699999999978	negative	mcebio	pluskal_mce_1D3_K5_id
ZXRVKCBLGJOCEE-UHFFFAOYSA-N	ZXRVKCBLGJOCEE	O=c1[nH]oc2c1CCNC2	O=c1[nH]oc2c1CCNC2	gaboxadol	['gaboxadol', 'THIP', '64603-91-4', 'Gaboxadolum', 'Gaboxadolum [Latin]', '4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol', 'MK-0928', '4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-ol', 'Lu 02-030', '4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one', '4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one', 'Lu-02-030', 'Prestwick-13B03', 'LU-02030', 'CHEBI:34373', 'K1M5RVL18S', 'DTXSID0045206', 'NSC-759585', 'NCGC00015982-05', 'Isoxazolo(5,4-c)pyridin-3(2H)-one, 4,5,6,7-tetrahydro-', 'Isoxazolo[5,4-c]pyridin-3(2H)-one, 4,5,6,7-tetrahydro-', 'Gaboxadol [USAN:INN]', 'DTXCID8025206', '2H,3H,4H,5H,6H,7H-[1,2]oxazolo[5,4-c]pyridin-3-one', 'Gaboxadol [INN]', 'CAS-64603-91-4', 'Gaboxadol (USAN/INN)', 'EINECS 264-963-0', 'UNII-K1M5RVL18S', 'EI7', '4,5,6,7-Tetrahydroisoxazole(5,4-c)pyridin-3-ol', 'OV-101', 'ZINC19795995', 'Spectrum_001484', 'Tocris-0807', 'GABOXADOL [MI]', 'Lopac-T-101', 'GABOXADOL [USAN]', 'Prestwick0_000972', 'Prestwick1_000972', 'Prestwick2_000972', 'Prestwick3_000972', 'Spectrum2_001590', 'Spectrum3_000728', 'Spectrum4_000172', 'Spectrum5_001907', 'Biomol-NT_000235', 'GABOXADOL [WHO-DD]', 'Lopac0_001233', 'BSPBio_001003', 'BSPBio_002256', 'KBioGR_000683', 'KBioSS_001964', 'DivK1c_000211', 'SPBio_001560', 'SPBio_002914', 'BPBio1_000420', 'BPBio1_001105', 'CHEMBL312443', 'GTPL4322', 'BDBM82002', 'KBio1_000211', 'KBio2_001964', 'KBio2_004532', 'KBio2_007100', 'KBio3_001476', 'NINDS_000211', 'BCP07031', 'NSC_3448', 'Tox21_110271', 'BDBM50224809', 'MFCD05664626', 'AKOS006282519', 'AKOS023612269', 'Tox21_110271_1', 'CCG-205307', 'DB06554', 'NSC 759585', 'SB18782', 'SDCCGSBI-0051200.P004', 'IDI1_000211', 'NCGC00015982-01', 'NCGC00015982-02', 'NCGC00015982-03', 'NCGC00015982-04', 'NCGC00015982-06', 'NCGC00015982-07', 'NCGC00015982-13', 'NCGC00024801-01', 'NCGC00024801-02', 'NCGC00024801-03', 'NCGC00263653-01', 'HY-10232', 'MS-22812', 'SY253214', 'SBI-0051200.P003', 'CAS_64603-91-4', 'DB-348908', 'AB00053777', 'CS-0002507', 'NS00035719', 'D04282', 'G12553', 'AB00053777_07', 'EN300-6233417', '4,5,6,7-Tetrahydro-isoxazolo[5,4-c]pyridin-3-ol', '4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-one', '4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-3-ol', 'Q4130924', 'FT-0774669', '4H,5H,6H,7H-[1,2]oxazolo[5,4-c]pyridin-3-ol', 'gaboxadol', 'THIP', '64603-91-4']	140.058577	0.40407	missing	mcebio	pluskal_mce_1D3_K5_id
RHGKLRLOHDJJDR-BYPYZUCNSA-N	RHGKLRLOHDJJDR	NC(=O)NCCCC(N)C(=O)O	NC(=O)NCCC[C@H](N)C(=O)O	L-citrulline	['L-citrulline', 'citrulline', '372-75-8', 'H-cit-oh', 'delta-Ureidonorvaline', 'Sitrulline', '(S)-2-Amino-5-ureidopentanoic acid', 'N5-Carbamoyl-L-ornithine', 'L-Cytrulline', 'Citrulline, L-', 'N(delta)-Carbamylornithine', 'N5-(Aminocarbonyl)ornithine', 'N5-carbamoylornithine', 'Ornithine, N5-(aminocarbonyl)-', 'L(+)-citrulline', 'alpha-Amino-delta-ureidovaleric acid', 'L-2-Amino-5-ureidovaleric acid', 'N5-(Aminocarbonyl)-L-ornithine', '(2S)-2-amino-5-(carbamoylamino)pentanoic acid', 'L-Ornithine, N5-(aminocarbonyl)-', '2-Amino-5-ureidovaleric acid', 'L-citrullin', 'UNII-29VT07BGDA', 'EINECS 206-759-6', '29VT07BGDA', 'MFCD00064397', 'NSC 27425', 'Ornithine, N5-carbamoyl-, L-', 'CHEBI:16349', 'Ngamma-carbamylornithine', 'N(5)-(aminocarbonyl)-L-ornithine', 'NSC-27425', 'N(5)-carbamoyl-L-ornithine', 'DTXSID80883373', '94740-46-2', 'd-ureidonorvaline', 'gamma-ureidonorvaline', 'N(SUP 5)-(AMINOCARBONYL)-L-ORNITHINE', 'CITRULLINE (MART.)', 'CITRULLINE [MART.]', '2-Amino-5-uredovaleric acid', 'CIR', 'L-CITRULLINE (USP-RS)', 'L-CITRULLINE [USP-RS]', 'L-(+)-Citrulline', '(2S)-2-Amino-5-(carbamoylamino)pentanoic Acid (Citrulline)', 'Ornithine, N5-carbamoyl-, L- (8CI)', 'N(5)-carbamoylornithine', 'N5-carbamylornithine', 'N~5~-carbamoyl-L-ornithine', 'Cytrulline', 'Ureidonorvaline', 'Ureidovalerate', 'H-Orn(carbamoyl)-OH;L-Citrulline', 'L-Citruline', 'gammaureidonorvaline', 'N-carbamylornithine', 'L-Citrulline, 4', 'Amino-ureidovalerate', 'ND-carbamylornithine', 'L-Citrulline,(S)', 'L(+)-Citrulline;', 'N()-carbamylornithine', 'L-Citrulline (DCF)', 'L-Citrulline, 98%', 'Ndelta-Carbamylornithine', 'starbld0002494', 'Amino-ureidovaleric acid', 'Ndelta-carbamy-ornithine', 'CITRULLINE [MI]', 'A-amino-d-ureidovalerate', '2-Amino-5-uredovalerate', 'CITRULLINE [INCI]', '2-Amino-5-ureidovalerate', 'L-N5-carbamoyl-Ornithine', 'CITRULLINE [VANDF]', 'bmse000032', 'bmse000800', 'bmse000858', 'CITRULLINE [WHO-DD]', 'A-amino-d-ureidovaleric acid', 'L-2-Amino-5-ureidovalerate', 'SCHEMBL20588', 'GTPL722', '(2S)-2-amino-5-(aminocarbonylamino)pentanoic acid', 'N5-(aminocarbonyl)-Ornithine', 'L-2-Amino-5-ureido-valerate', 'CHEMBL444814', 'Alpha-amino-delta-ureidovalerate', 'Alpha-amino-gamma-ureidovalerate', 'SCHEMBL13254095', 'BDBM92903', '(S)-2-Amino-5-ureidopentanoate', 'L(+)-2-Amino-5-ureidovalerate', 'L-2-Amino-5-ureido-valeric acid', 'L-Citrulline, >=98% (TLC)', 'DTXCID301022909', 'HY-N0391', 'L(+)-2-Amino-5-ureidovaleric acid', 's3798', 'AKOS005259571', 'AKOS006240677', 'AM82461', 'CCG-266398', 'CS-W019940', 'DB00155', 'SMP1_000146', 'NCGC00142602-01', 'AC-23976', 'AS-12594', '(2S)-2-amino-5-(carbamoylamino)pentanoate', '(S)-2-amino-5-(aminocarbonyl)aminopentanoate', 'C00327', 'D07706', 'D71216', 'EN300-251063', 'M03230', '(S)-2-amino-5-(aminocarbonyl)aminopentanoic acid', 'A823585', 'Q408641', 'W-202536', 'EA65B21D-61C4-4748-9E9F-0CF6EDF9A21D', 'Z1198149761', 'L-Citrulline, United States Pharmacopeia (USP) Reference Standard', 'C6H13N3O3', 'L-citrulline', 'L-Citrulline', '372-75-8']	175.095691	-1.1531999999999991	negative	mcebio	pluskal_mce_1D3_K5_id
BZFGYHOKTSIEDA-VMPREFPWSA-N	BZFGYHOKTSIEDA	C=CCN1CC(=O)N2C(Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)CC2N1C(=O)NCc1ccccc1	C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1	1144045-59-9	['1144045-59-9', '4-(((6S,9AS)-2-allyl-1-(benzylcarbamoyl)-8-((2-methyl-2H-indazol-7-yl)methyl)-4,7-dioxooctahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl)methyl)phenyl dihydrogen phosphate', 'CWP232228', 'PD128366', '1144044-02-9', '1144045-59-9', 'CWP232228', '1144044-02-9']	673.241383	1.7264399999999995	both	mcebio	pluskal_mce_1D3_K5_id
UCSJYZPVAKXKNQ-ZCTIVXDHSA-N	UCSJYZPVAKXKNQ	CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O	CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O	1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine	"[""1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine"", '1217442-17-5', 'Prestwick0_000321', 'Prestwick1_000321', 'Prestwick2_000321', 'Prestwick3_000321', 'BSPBio_000321', 'SPBio_002242', 'BPBio1_000355', 'CHEMBL1201194', 'ACon1_001297', 'HMS2090P05', 'RKL10092', 'BDBM50366387', 'NCGC00159339-03', 'NCGC00159339-10', 'NCGC00179603-01', 'NCGC00179603-02', 'EN300-27721792', 'N-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine', 'Streptomycin (sulfate)', '3810-74-0', 'Streptomycin sulfate', 'DRG-0201', '1217463-38-1', ""Bis(1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine) tris(s"", 'C21H39N7O12.3/2H2O4S', 'Prestwick_451', 'Streptomycin sulfate 100 microg/mL in Water', 'streptomycin solu-tion', 'NSC 14083', 'CHEMBL3890185', 'Streptomycin sulfate salt, powder', 'HMS1569A03', 'HMS2096A03', 'HMS3713A03', 'Streptomycin sulfate salt, puriss.', 'D-Streptamine, O-2-deoxy-2-(methylamino) -?-L-glucopyranosyl-(1<2)-O-5-desoxi-3-C-formil-alfa-L-lixofuranosil-(1>4)-N1, N3-bis (aminoiminometil)-, sulfato (2:3)', ""D-Streptamine, O-2-deoxy-2-(methylamino)-.alpha.-L-glucopyranosyl-(1.fwdarw.2)-O-5-deoxy-3-C-formyl-.alpha.-L-lyxofuranosyl-(1.fwdarw.4)-N,N'-bis(aminoiminomethyl)-, sulfate (2:3) (salt)"", ""D-Streptamine, O-2-deoxy-2-(methylamino)-.alpha.-L-glucopyranosyl-(1.fwdarw.2)-O-5-deoxy-3-C-formyl-.alpha.-L-lyxofuranosyl-(1.fwdarw.4)-N,N'-bis(aminoiminomethyl)-, sulfate (2:3)(salt)"", ""D-Streptamine, O-2-deoxy-2-(methylamino)-.alpha.-L-glucopyranosyl-(1?2)-O-5-deoxy-3-C-formyl-.alpha.-L-lyxofuranosyl-(1?.4)-N,N'-bis(aminoiminomethyl)-, sulfate (2:3) (salt)"", 'CCG-220321', 'EN300-7400509', 'SR-01000872649', 'SR-01000872649-1', 'Streptomycin sulfate salt, plant cell culture tested', 'Streptomycin sulfate salt, tested according to Ph.Eur.', 'Z3379558532', 'Streptomycin sulfate, European Pharmacopoeia (EP) Reference Standard', 'Streptomycin sulfate salt, powder, BioReagent, suitable for cell culture', 'Streptomycin sulfate, United States Pharmacopeia (USP) Reference Standard', 'Streptomycin sulfate salt, powder, BioXtra, suitable for mouse embryo cell culture', 'bis(N-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine); tris(sulfuric acid)', ""D-Streptamine,O-2-deoxy-2-(methylamino)-a-L-glucopyranosyl-(12)-O-5-deoxy-3-C-formyl-a-L-lyxofuranosyl-(14)-N,N'-bis(aminoiminomethyl)-, sulfate(2:3) (salt)"", ""1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine"", 'Streptomycin (sulfate)', '3810-74-0']"	581.26567	-8.161100000000008	negative	mcebio	pluskal_mce_1D3_K5_id
SUHOOTKUPISOBE-UHFFFAOYSA-N	SUHOOTKUPISOBE	NCCOP(=O)(O)O	NCCOP(=O)(O)O	O-Phosphorylethanolamine	['O-Phosphorylethanolamine', '2-Aminoethyl dihydrogen phosphate', '1071-23-4', 'O-Phosphoethanolamine', 'Phosphorylethanolamine', 'phosphoethanolamine', 'Colamine phosphate', 'O-Phosphocolamine', 'ethanolamine phosphate', 'Ethanolamine O-phosphate', 'Phosphonoethanolamine', 'Phosphorylcolamine', 'Mono(2-aminoethyl) phosphate', 'Phosphoryethanolamine', 'COLAMINE PHOSPHORIC ACID', 'Ethanol, 2-amino-, phosphate', 'Colaminphosphoric acid', 'Pe 104', 'Colaminephosphoric acid', 'monoaminoethyl phosphate', 'Ethanol, 2-amino-, dihydrogen phosphate (ester)', '2-amino-ethanol phosphate', 'Ethanolamine acid phosphate', 'NSC 254167', 'phosphoryl-ethanolamine', 'Phosphoric acid, 2-aminoethyl phenyl ester', '2-amino-ethanol dihydrogen phosphate', 'OPE', 'Phosphonoethanolamine-d4', 'NSC-254167', 'PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER', '78A2BX7AEU', 'phosphoric acid 2-aminoethyl phenyl ester', '2-AMINOETHYL PHOSPHATE', '(2-aminoethoxy)phosphonic acid', 'CHEMBL146972', 'EAP', 'CHEBI:17553', 'MFCD00008178', 'Ethanol, 2-amino-, 1-(dihydrogen phosphate)', 'EINECS 213-988-5', 'UNII-78A2BX7AEU', 'Ethamp', 'COLAMINE ACID PHOSPHATE', 'Ethanol, phosphate', 'Ethanolaminephosphate', 'WLN: Z2OPQQO', 'bmse000308', '2-Aminoethanol O-phosphate', '2-aminoethoxyphosphonic acid', 'SCHEMBL44347', 'P0503_SIGMA', '2-Aminoethyl dihydrogenphosphale', 'DTXSID5061453', 'SUHOOTKUPISOBE-UHFFFAOYSA-', '2-amino-ethyl dihydrogen phosphate', 'PHOSPHORYLCOLAMINE [WHO-DD]', 'BCP16057', 'HY-N5034', 'STR04672', 'BDBM50281572', 'GEO-00129', 'NSC254167', 's6483', 'Ethanol, dihydrogen phosphate (ester)', 'AKOS005256383', 'DB01738', 'Ethanol, 2-amino-, dihydrogen phosphate', 'O-Phosphorylethanolamine, >=99.0% (T)', 'DB-020522', '2-amino-Ethanol dihydrogen phosphate (ester)', 'CS-0032139', 'NS00015228', 'P0279', 'C00346', 'P50005', '2-aminoethyl dihydrogen phosphate (ACD/Name 4.0)', 'A801586', 'Q418826', '1F5AAF69-FFC1-4188-A7C4-42B1BBDBA7BB', 'J-660034', 'Monoaminoethyl phosphate;NSC 254167;O-Phosphoethanolamine', 'O-Phosphorylethanolamine, certified reference material, TraceCERT(R)', 'InChI=1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)', '2-Aminoethyl dihydrogenphosphate', 'phosphoryl colamine', '2-AMINOETHANOL DIHYDROGEN PHOSPHATE', 'monoethanolamine acid phosphate', '2-hydroxyethylamine acid phosphate', 'FT-0611244', 'Monoaminoethyl phosphate; NSC 254167; O-Phosphoethanolamine', 'O-Phosphorylethanolamine', 'Phosphorylethanolamine', '1071-23-4']	141.019094	-0.9456000000000002	missing	mcebio	pluskal_mce_1D3_K5_id
SNDPXSYFESPGGJ-UHFFFAOYSA-N	SNDPXSYFESPGGJ	CCCC(N)C(=O)O	CCCC(N)C(=O)O	DL-NORVALINE	['DL-NORVALINE', '760-78-1', '2-Aminopentanoic acid', 'H-DL-Nva-OH', 'DL-2-Aminopentanoic acid', '2-Aminovaleric acid', 'Norvaline, DL-', '(+-)-Norvaline', 'DL-alpha-Aminovaleric acid', 'DL-.alpha.-Aminovaleric acid', '(+/-)-2-Aminopentanoic acid', '.alpha.-DL-Aminopentanoic acid', 'Valeric acid, 2-amino-, DL-', 'DL-2-Aminovaleric Acid', 'NSC 7904', 'alpha-DL-Aminopentanoic acid', 'MFCD00064420', 'V639KTF2SZ', 'NSC-7904', 'norvalines', 'NVA', '2-AMINO-PENTANOIC ACID', 'alpha-Aminovaleric acid', '(.+-.)-Norvaline', 'alpha-aminopentanoic acid', '(.+/-.)-Norvaline', 'Valeric acid, 2-amino-', 'Pentanoic acid, 2-amino-', 'UNII-V639KTF2SZ', 'd,l-norvaline', 'd,1-norvaline', 'NSC-203786', 'aminopentanoic acid', 'EINECS 212-082-7', '2-Aminopentanoicacid', 'Valeric acid, DL-', 'DL-Norvaline, 99%', 'AI3-18299', '.alpha.-Aminovaleric acid', '(+/-)-NORVALINE', 'n-C3H7CH(NH2)COOH', 'SCHEMBL38404', '.alpha.-L-Aminopentanoic acid', 'NORVALINE DL-FORM [MI]', 'CHEBI:19475', 'dl-.alpha.-Amino-N-valenic acid', 'DTXSID00862403', 'NSC7904', 'DL-Norvaline, analytical standard', 'METHYLENEBIS(THIOLACTICACID)', 'NSC203786', 's6334', 'STL182827', 'AKOS000173771', 'AKOS016050510', 'AB00929', 'AB02603', 'CS-W011226', 'HY-W010510', 'AC-24060', 'AS-56356', 'SY001938', 'SY019949', 'SY035722', 'DB-045105', 'DB-056021', 'L(+)-Norvaline;L(+)-2-Aminovaleric acid', 'AM20100742', 'N0304', 'NS00080182', 'EN300-43623', 'D70899', 'N-9020', '6-Chloro-2H-chromene-3-carboxylicacidmethylester', 'Q27109182', '2F45875A-22E8-42D3-AAC2-FDF2B9FF233D', 'Z317024724', 'MFCD00008097', 'MFCD00064421', 'a-DL-Aminopentanoic acid', '498-18-0', 'FT-0625494', 'FT-0625553', 'FT-0627965', 'DL-NORVALINE', 'DL-Norvaline', '760-78-1']	117.078979	0.1983999999999999	missing	mcebio	pluskal_mce_1D3_K6_id
SKKLOUVUUNMCJE-FQSMHNGLSA-N	SKKLOUVUUNMCJE	NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	bekanamycin	"['bekanamycin', 'Kanamycin B', '4696-76-8', 'Nebramycin V', 'Aminodeoxykanamycin', 'nebramycin factor 5', 'Bekanamycin [INN]', ""2'-Amino-2'-deoxykanamycin"", 'NK 1006', 'NK-1006', '15JT14C3GI', 'DTXSID8023185', 'CHEBI:28098', 'Bekanamycin (INN)', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-(((1R,2S,3S,4R,6S)-4,6-diamino-3-(((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol', '(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', 'Becanamicina', 'Bekanamycine', 'Bekanamycinum', 'Antibiotic derived from Streptomyces kanamyceticus. Kanamycin B', '(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', 'O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine', 'Bekanamycine [INN-French]', 'Bekanamycinum [INN-Latin]', 'Becanamicina [INN-Spanish]', 'UNII-15JT14C3GI', 'NCGC00096063-01', '9CS', 'EINECS 225-170-5', 'BRN 0061646', 'Spectrum_001112', 'Kanamycin B; Bekanamycin', 'Spectrum2_000640', 'Spectrum3_000619', 'Spectrum4_001831', 'Spectrum5_000621', 'KANAMYCIN B [MI]', 'CHEMBL176', 'BEKANAMYCIN [WHO-DD]', 'BSPBio_002158', 'KBioGR_002528', 'KBioSS_001592', 'SCHEMBL158426', 'SPBio_000640', 'DTXCID903185', 'MEGxm0_000486', 'ACon0_001346', 'GTPL12182', 'KBio2_001592', 'KBio2_004160', 'KBio2_006728', 'KBio3_001658', 'SKKLOUVUUNMCJE-FQSMHNGLSA-N', 'HY-B1174', 'Tox21_113194', 'BDBM50368267', 'AKOS030526149', 'CS-4772', 'DB13673', 'SDCCGMLS-0066707.P001', 'NCGC00178790-01', 'CAS-4696-76-8', 'SBI-0052603.P002', 'TOBRAMYCIN IMPURITY A [EP IMPURITY]', 'NS00011539', 'C00825', 'D07497', 'AB00053732_02', 'A924196', 'Antibiotic derived from Streptomyces kanamyceticus', 'Kanamycin B, Antibiotic for Culture Media Use Only', 'Q3637540', 'W-106082', '(1R,2S,3S,4R,6S)-4,6-DIAMINO-3-((3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL)OXY)-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSIDE', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol', '.ALPHA.-D-GLUCOPYRANOSIDE, (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-((3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL)OXY)-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-6))-2-deoxy-', 'Klebcil', 'MFCD01683541', 'bekanamycin', 'Bekanamycin', '4696-76-8']"	483.254042	-7.325000000000009	missing	mcebio	pluskal_mce_1D3_K6_id
DCOPUUMXTXDBNB-UHFFFAOYSA-N	DCOPUUMXTXDBNB	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	diclofenac	['diclofenac', '15307-86-5', 'Diclofenac acid', 'dichlofenac', 'Diclofenacum', 'Diclophenac', 'Diclofenaco', '2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid', 'ProSorb-D', 'Diclofenac resinate', 'Voltarol', 'Diclofenac free acid', 'Zorovolex', 'Zorvolex', '2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', 'Diclofenamic acid', '2-(2,6-Dichloroanilino)phenylacetic Acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid', 'CHEBI:47381', 'HSDB 7234', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-', 'EINECS 239-348-5', 'Solaraze', 'UNII-144O8QL0L1', 'BRN 2146636', 'Voltaren-XR', 'ACETIC ACID, (o-(2,6-DICHLOROANILINO)PHENYL)-', '144O8QL0L1', 'LAS41007', 'LAS-41007', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid', 'CHEMBL139', '{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', '2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID', '[2-(2,6-Dichloroanilino)phenyl]acetic acid', 'DTXSID6022923', 'EC 239-348-5', '15307-86-5 (free)', 'Olfen', '2-[2-(2,6-dichlorophenyl)aminophenyl]ethanoic acid', 'MFCD00056694', 'Dicrofenac', 'Solaraze (TN)', 'DICLOFENAC (MART.)', 'DICLOFENAC [MART.]', '(O-(2,6-DICHLOROANILINO)PHENYL)ACETIC ACID', 'Enfenamic acid; N-Phenethylanthranilic acid; RH 8', '2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid', '(2-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETIC ACID', '2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetic Acid (Diclofenac)', 'Diclofenacum [INN-Latin]', 'Diclofenaco [INN-Spanish]', 'DIF', '(2-(2,6-dichloroanilino)phenyl)acetic acid', 'ACECLOFENAC IMPURITY A (EP IMPURITY)', 'ACECLOFENAC IMPURITY A [EP IMPURITY]', '(2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD)', 'Diclofenac [USAN:INN:BAN]', 'ISV-205', 'Zorvolex (TN)', '57 - Pharmaceuticals', 'Spectrum_000930', 'DICLOFENAC [MI]', 'S17 - Pharmaceuticals', 'DICLOFENAC [INN]', '128402-48-2', 'Diclofenac (USAN/INN)', 'Prestwick0_000594', 'Prestwick1_000594', 'Prestwick2_000594', 'Prestwick3_000594', 'Spectrum2_000991', 'Spectrum3_000385', 'Spectrum4_000506', 'Spectrum5_000867', 'DICLOFENAC [HSDB]', 'DICLOFENAC [USAN]', 'DICLOFENAC [VANDF]', 'Epitope ID:116873', 'AM01 - Analgesic mixture', 'SCHEMBL2799', 'DICLOFENAC [WHO-DD]', 'Lopac0_000441', 'Oprea1_011155', 'BSPBio_000468', 'BSPBio_002169', 'KBioGR_001051', 'KBioGR_002306', 'KBioSS_001410', 'KBioSS_002308', 'MLS006011795', 'BIDD:GT0380', 'DivK1c_000272', 'DivK1c_000402', 'SPBio_001081', 'SPBio_002687', 'BPBio1_000516', 'DTXCID802923', 'GTPL2714', 'DICLOFENAC [ORANGE BOOK]', 'BDBM13066', 'HMS501E04', 'KBio1_000272', 'KBio1_000402', 'KBio2_001410', 'KBio2_002306', 'KBio2_003978', 'KBio2_004874', 'KBio2_006546', 'KBio2_007442', 'KBio3_001389', 'KBio3_002786', 'M01AB05', 'M02AA15', 'S01BC03', '2b17', 'cMAP_000014', 'NINDS_000272', 'NINDS_000402', 'HMS2090C10', 'HMS3886F09', 'BCP09087', 'BCP13860', 's6073', 'AKOS001579542', 'DB00586', 'KS-1258', 'IDI1_000272', 'IDI1_000402', 'NCGC00021125-01', 'NCGC00021125-02', 'NCGC00021125-11', 'AC-27673', 'HY-15036', 'o-(2,6-dichloroanilino)phenylacetic acid', 'SMR001550371', 'SY038623', 'SBI-0051341.P003', 'Diclofenac 1000 microg/mL in Acetonitrile', 'D3748', 'FT-0624731', 'FT-0666643', 'NS00000212', 'UNM000001216103', '[2-(2,6-Dichloroanilino)phenyl]acetic acid #', 'C01690', 'D07816', 'EN300-119509', 'H10425', '[o-(2,6-dichloro-anilino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetic acid', 'AB01275502-01', 'AB01275502_02', '2-(2-(2,6-dichlorophenylamino)phenyl)acetic acid', '2-[(2,6-dichlorophenyl)amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)amino]-phenyl-acetic acid', 'Q244408', '[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)-amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)-amino]-phenyl-acetic acid', '2-[2-(2,6-dichlorophenylamino)phenyl]-acetic acid', 'SR-01000003041-3', '2-[2-(2,6-dichlorophenylamino)-phenyl]-acetic acid', 'BRD-K08252256-236-05-6', 'BRD-K08252256-236-17-1', 'Z57664869', 'F0722-0745', 'Arthrotec', 'STK984493', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid.', '15307-79-6', 'Diclofenac (Sodium)', 'Diclofenac sodium', 'QTG126297Q', 'Voltaren', 'Diclofenac sodium salt', 'Sodium diclofenac', 'Prophenatin', 'Neriodin', 'Diclophenac sodium', 'Abitren', 'GP 45840', 'Benfofen', 'Dyloject', 'Ecofenac', 'Feloran', 'Pennsaid', 'Orthophen', 'Diclophlogont', 'Duravolten', 'Novapirina', 'Primofenac', 'Dealgic', 'Deflamat', 'Delphinac', 'Diclomax', 'Dicloreum', 'Effekton', 'Lexobene', 'Rewodina', 'Voldal', 'Xenid', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, monosodium salt', 'sodium 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetate', 'Sodium (o-(2,6-dichloroanilino)phenyl)acetate', 'Sodium (o-((2,6-dichlorophenyl)amino)phenyl)acetate', 'sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate', '(o-(2,6-Dichloroanilino)phenyl)acetic acid sodium salt', 'MLS000028386', 'CHEBI:4509', '(o-(2,6-Dichloroanilino)phenyl)acetic acid monosodium salt', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid sodium salt', 'DTXSID3037208', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid monosodium salt', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, monosodium salt', 'sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate', 'NSC-756725', 'NCGC00017082-02', 'Anthraxiton', 'Allvoran', 'Batafil', 'Delimon', 'Delphimix', 'Dichronic', 'GP-45840', 'Kriplex', 'Ortofen', 'SMR000058567', 'Tsudohmin', 'Valetan', 'Voltarene', 'Vonafec', 'Blesin', 'Urigon', 'Vurdon', 'CAS-15307-79-6', 'Diclofenac sodium 100 microg/mL in Acetonitrile', 'Voltaren ophthalmic', 'diclofenac diethylammonium', 'Sodium (2-((2,6-dichlorophenyl)amino)phenyl)acetate', 'DTXCID1017208', 'Sodium 2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetate', 'Diclofenac diethylamine salt', 'Assaren', 'Voltaren Gel', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, monosodium salt [CAS]', 'SMR000449318', 'CCRIS 1909', 'Sodium [O-(2,6-dichloroanilino)phenyl]acetate', 'EINECS 239-346-4', 'Ba 47210', 'Diclofenac sodium injection', 'Diclofenac sodium topical gel', 'Berifen', 'DIC075V', 'Rhumalgan', 'Diclofenac sod', 'UNII-QTG126297Q', 'sodium 2-(2-(2,6-dichlorophenylamino)phenyl)acetate', 'TDS 943', 'Sodium (o-(2,6-dichloroanilino)phenyl) acetate', 'Voltaren (TN)', 'Diclofenac sodium [USAN:USP:JAN]', 'MFCD00082251', 'DICLOFLEX', 'Diclofenac Sodium,(S)', 'Opera_ID_564', 'SODIUM DICHLOFENAC', 'Lopac-D-6899', 'EC 239-346-4', 'CHEMBL1034', 'SCHEMBL24009', 'MLS000758255', 'MLS001148587', 'MLS001423970', 'MLS002222163', 'MLS003882590', 'SPECTRUM1500237', 'DICLOFENAC SODIUM [JAN]', 'Diclofenac sodium (JP17/USP)', 'DICLOFENAC SODIUM [USAN]', 'Diclofenac for system suitability', 'HMS500N14', 'DICLOFENAC SODIUM [VANDF]', 'DICLOFENAC SODIUM [MART.]', 'REGID_for_CID_5018304', 'Acetic acid, o-(2,6-dichloroanilino)phenyl-, monosodium salt', 'HMS1569H10', 'HMS1920E16', 'HMS2051M05', 'HMS2091M06', 'HMS2096H10', 'HMS2235O06', 'HMS2236D03', 'HMS3261I04', 'HMS3369K11', 'HMS3371J05', 'HMS3393M05', 'HMS3650B13', 'HMS3655A22', 'HMS3713H10', 'HMS3884C16', 'KUC112363N', 'DICLOFENAC SODIUM [USP-RS]', 'DICLOFENAC SODIUM [WHO-DD]', 'BCP02915', 'DICLOFENAC SODIUM SALT [MI]', 'Tox21_110770', 'Tox21_300265', 'Tox21_500441', 'CCG-39754', 's1903', 'STK400073', 'AKOS000310014', 'AKOS005267222', 'AKOS024278942', 'DICLOFENAC SODIUM [GREEN BOOK]', 'Tox21_110770_1', 'AC-1487', 'BCP9000605', 'CCG-100765', 'DICLOFENAC SODIUM [ORANGE BOOK]', 'KS-5038', 'LP00441', 'NC00015', 'NSC 756725', 'SDCCGSBI-0050426.P002', 'DICLOFENAC SODIUM [EP MONOGRAPH]', 'KSC-322-017', 'DICLOFENAC SODIUM [USP MONOGRAPH]', 'NCGC00015361-01', 'NCGC00015361-02', 'NCGC00015361-03', 'NCGC00015361-04', 'NCGC00017082-01', 'NCGC00017082-03', 'NCGC00021125-03', 'NCGC00093858-01', 'NCGC00093858-02', 'NCGC00094648-01', 'NCGC00094648-02', 'NCGC00253928-01', 'NCGC00261126-01', 'BD166162', 'CPD000449318', 'HY-15037', 'BCP0726000303', 'ARTHROTEC COMPONENT DICLOFENAC SODIUM', 'D-181', 'D2508', 'EU-0100441', 'FT-0624732', 'Sodium 2-(2,6-Dichloroanilino)phenylacetate', 'SW196404-3', 'sodium 2-(2,6-dichloroanilino)-phenylacetate', 'BIM-0051341.0001', 'D 6899', 'D00904', 'D78205', 'DICLOFENAC SODIUM COMPONENT OF ARTHROTEC', 'A809387', 'sodium 2-[(2,6-dichlorophenyl)amino]phenylacetate', 'Q-200965', 'sodium 2-[(2,6-dichlorophenyl)-amino]phenylacetate', 'sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate.', '2-(2,6-Dichloroanilino)phenylacetic Acid Sodium Salt', 'Q12430631', 'sodium 2-[(2,6-dichlorophenyl)-amino]-phenyl-acetate', 'sodium 2-[(2,6-dichlorophenyl)-amino]-phenylacetate', 'sodium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid sodium', 'Diclofenac Sodium 1.0 mg/ml in Methanol (as free acid)', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, sodium salt (1:1)', 'diclofenac', 'Diclofenac (Sodium)', '15307-79-6']	295.016684	3.5481700000000016	both	mcebio	pluskal_mce_1D3_K6_id
RQFCJASXJCIDSX-UUOKFMHZSA-N	RQFCJASXJCIDSX	Nc1nc(=O)c2c([nH]1)n(C1OC(COP(=O)(O)O)C(O)C1O)cn2	Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)cn2	5550-12-9	"['5550-12-9', ""5'-Guanylic acid (disodium salt)"", 'CS-W011686', 'HY-W010970', 'G0601', ""5'-GMP (disodium salt); 5'-guanosine monophosphate (disodium salt)"", '5550-12-9', ""5'-Guanylic acid (disodium salt)"", '5550-12-9']"	363.057999	-2.478840000000001	both	mcebio	pluskal_mce_1D3_K6_id
HDTRYLNUVZCQOY-LIZSDCNHSA-N	HDTRYLNUVZCQOY	OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	trehalose	"['trehalose', '99-20-7', 'D-Trehalose', 'D-(+)-Trehalose', 'Mycose', 'alpha,alpha-trehalose', 'Ergot sugar', 'alpha-D-Trehalose', 'Cabaletta', 'Mushroom sugar', 'Natural trehalose', 'Thealoz', 'alpha-Trehalose', 'Treha', 'D-(+)-Trehalose, anhydrous', 'alpha-D-glucopyranosyl-alpha-D-glucopyranoside', 'D-(+)-Trehalose Anhydrous', ""alpha,alpha'-Trehalose"", 'Trehaose', 'CHEBI:16551', ""alpha,alpha'-D-Trehalose"", 'Trehalose P', 'TREHALOSE, DIHYDRATE', 'UNII-B8WCK70T7I', 'B8WCK70T7I', 'alpha-D-glucopyranosyl alpha-D-glucopyranoside', 'NSC 2093', 'NSC-2093', 'EINECS 202-739-6', 'alpha-D-Glucopyranoside, alpha-D-glucopyranosyl', 'MFCD00006628', ""(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)"", '.alpha.,.alpha.-Trehalose', 'TREHALOSE (USP-RS)', 'TREHALOSE [USP-RS]', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol', '(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol', 'TRE', 'D(+)-Trehalose', ""Trehalose, alpha,alpha'-"", 'Trehalose [INN:BAN:NF]', 'CHEBI:27082', 'D(+)Trehalose', 'Trehalose (8CI)', 'D-trehalose-anhydrous', '2b1q', 'TREHALOSE [FCC]', '.alpha.-d-Glucopyranosyl-.alpha.-d-glucopyranoside', 'delta-trehalose-anhydrous', 'TREHALOSE [MI]', 'TREHALOSE [INCI]', 'bmse000125', 'bmse000815', 'bmse000876', 'SCHEMBL8739', 'TREHALOSE [WHO-DD]', 'D-(+)-Trehalose  Anhydrous', 'CHEMBL1236395', 'DTXSID3048102', 'CHEBI:140775', 'HDTRYLNUVZCQOY-LIZSDCNHSA-N', 'HMS3886N22', 'alpha-D-Glcp-(11)-alpha-D-Glcp', 'HY-N1132', 'BDBM50235450', 's9348', 'a-D-Glucopyranosyl a-D-glucopyranoside', 'AKOS016010347', 'AM83982', 'CCG-208048', 'DB12310', 'alpha-D-Glcp-(1<->1)-alpha-D-Glcp', 'SMP1_000299', 'alpha-D-Glcp-(1&harr;1)-alpha-D-Glcp', 'NCGC00248923-01', 'AS-10470', 'CS-0016421', 'NS00015235', 'T0331', 'T0832', 'Alpha-D-Glucopyranosyl-Alpha-D-Glucopyranoside.', 'C01083', 'F14769', 'EN300-7445442', 'A854452', 'Q421773', 'alpha-D-Glucopyranoside, a-D-glucopyranosyl (9CI)', 'BRD-K54028654-001-01-8', '1-[(1->4)-alpha-D-glucosyl]n-alpha-D-glucopyranoside', 'Z2417819595', '695EE371-8DF9-4915-942E-8B5EA4C7CF09', 'Glc(a1-1a)Glc', '1-O-alpha-D-Glucopyranosyl-alpha-D-glucopyranoside', 'WURCS=2.0/1,2,1/[a2122h-1a_1-5]/1-1/a1-b1', 'D-Trehalose; α,α-Trehalose', 'trehalose', 'D-(+)-Trehalose', '99-20-7']"	342.116212	-5.397199999999993	negative	mcebio	pluskal_mce_1D3_K6_id
ADFOJJHRTBFFOF-RBRWEJTLSA-N	ADFOJJHRTBFFOF	CC12CCC3c4c(cc(OC(=O)N(CCCl)CCCl)cc4)CCC3C1CCC2OP(=O)(O)O	C[C@]12CC[C@@H]3c4c(cc(OC(=O)N(CCCl)CCCl)cc4)CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O	ESTRAMUSTINE PHOSPHATE	['ESTRAMUSTINE PHOSPHATE', '4891-15-0', 'Estracyt', 'Emcyt (free acid)', 'Leo 299', 'LS 299', 'NSC-89199', 'Estramustine 17-(dihydrogen phosphate)', 'CHEMBL1756', 'MUZ9585Y7B', 'DTXSID7048667', 'CHEBI:68643', 'LS-299', '(8R,9S,13S,14S,17S)-13-Methyl-17-(phosphonooxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl bis(2-chloroethyl)carbamate', 'Estradiol, 3-(bis(2-chloroethyl)carbamate) dihydrogen phosphate', 'Estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)', 'Estradiol, 3-[bis(2-chloroethyl)carbamate] dihydrogen phosphate', '(17beta)-17-(phosphonooxy)estra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate', 'UNII-MUZ9585Y7B', 'NCGC00184995-01', 'Estra-1,3,5(10)-triene-3,17beta-diol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate)', 'EINECS 225-512-3', 'NSC 89199', 'estramustine-phosphate', 'BRN 1898199', 'SCHEMBL234749', 'DTXCID4028593', 'ADFOJJHRTBFFOF-RBRWEJTLSA-N', 'NSC89199', 'Tox21_113033', 'BDBM50333645', 'HY-13627A', 'AKOS025401368', 'AC-1305', 'DB14674', 'ESTRAMUSTINE PHOSPHATE [WHO-DD]', 'NCGC00484900-01', '[(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate', 'Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate)', 'CAS-4891-15-0', 'CS-0133861', 'AB01273936-01', 'EN300-19768168', 'ESTRAMUSTINE 17-(DIHYDROGEN PHOSPHATE) [MI]', 'Q27137070', '{[(1S,3aS,3bR,9bS,11aS)-7-{[bis(2-chloroethyl)carbamoyl]oxy}-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}phosphonic acid', 'estra-1,3,5(10)-triene-3,17|A-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)', 'estra-1,3,5(10)-triene-3,17beta-diol3-[bis(2-chloroethyl)carbamate]17-(dihydrogenphosphate)', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)', '52205-73-9', 'Estramustine (phosphate sodium)', 'NCGC00485957-01', 'HY-13627', 'ESTRAMUSTINE PHOSPHATE', 'Estramustine (phosphate sodium)', '52205-73-9']	519.13443	4.727170000000006	missing	mcebio	pluskal_mce_1D3_K6_id
PYMYPHUHKUWMLA-VPENINKCSA-N	PYMYPHUHKUWMLA	O=CC(O)C(O)C(O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)CO	DL-Xylose	['DL-Xylose', '58-86-6', 'aldehydo-D-xylose', '(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal', '25990-60-7', '(D)-XYLOSE', '(+)-Xylose', 'D-xylo-pentose', 'Xylose (VAN)', '41247-05-6', 'Xylose, D-', 'A1TA934AKO', 'CHEBI:15936', '(+-)-Xylose', 'MFCD00151475', 'D-(+)-Xylose;(+)-Xylose;Wood sugar', '()-Xylos', 'D-Xylose,(S)', 'XYLOSE [VANDF]', 'XYLOSE [HSDB]', 'XYLOSE [INCI]', 'XYLOSE [WHO-DD]', 'XYLOSE [MI]', 'DL-Xylose, >=99%', 'SCHEMBL15776', 'XYLOSE [ORANGE BOOK]', 'GTPL4724', 'CHEMBL1236821', 'Pharmakon1600-01300048', 'HY-N0537', '( inverted exclamation markA)-Xylos', '( inverted exclamation markA)-Xylose', 'MFCD00198055', 'NSC760130', 's2124', 'AKOS015893065', 'AM83959', 'CCG-231055', 'CS-4824', 'D-Xylose 1000 microg/mL in Methanol', 'DB09419', 'DS-7921', 'NSC-760130', '(2R,3S,4R)-2,3,4,5-tetrahydroxypentana', 'NS00071570', 'SW220286-1', 'X0019', 'X0020', '(2R,4R,5R)-tetrahydropyran-2,3,4,5-tetrol', 'C74347', 'EN300-107152', 'X-7910', 'X-7950', 'AB00375890_02', 'A832048', 'SR-05000002382', 'D-xylose (open structure, complete stereochemistry)', 'J-520430', 'SR-05000002382-1', 'W-202083', 'Q27077130', 'Z1255438834', '141492-19-5', '25702-75-4', 'FEMA No. 3606', 'CCRIS 1899', 'HSDB 3273', 'NSC-122762', 'EINECS 200-400-7', 'EINECS 247-395-8', 'NSC 122762', 'XYLOPYRANOSE, D-', 'XYLOSE [USP-RS]', 'XYLOSE [MART.]', 'UNII-A1TA934AKO', 'XYLOSE [EP MONOGRAPH]', 'XYLOSE [USP MONOGRAPH]', 'D-(+)-Xylose, 98+%', 'EC 200-400-7', 'WURCS=2.0/1,1,0/[o212h]/1/', '4-01-00-04223 (Beilstein Handbook Reference)', '(±)-Xylos', 'DL-Xylose', 'DL-Xylose', '25990-60-7']	150.052823	-2.7397000000000005	missing	mcebio	pluskal_mce_1D3_K6_id
JKOQGQFVAUAYPM-UHFFFAOYSA-N	JKOQGQFVAUAYPM	NCCCNCCSP(=O)(O)O	NCCCNCCSP(=O)(O)O	amifostine	['amifostine', '20537-88-6', 'Ethiofos', 'Gammaphos', 'Ethyol', 'Sapep', 'Apaetp', 'Aminopropylaminoethyl thiophosphate', 'Ethiofos Anhydrous', 'Amifostine Anhydrous', 'YM-08310', 'NSC-296961', 'WR 2721', '2-(3-Aminopropylamino)ethyl thiophosphate', 'AU-95722', 'NSC296961', 'WR2721', 'WR-2721', 'Amifostine (Hydrate)', 'NSC 296961', '2-(3-aminopropylamino)ethylsulfanylphosphonic acid', 'S-(2-(3-Aminopropylamino)ethyl) phosphorothioate', 'NSC-758236', 'Ethanethiol, 2-[(3-aminopropyl)amino]-, 1-(dihydrogen phosphate)', 'CHEBI:2636', 'ILA426L95O', 'DTXSID8022585', 'S-(2-((3-Aminopropyl)amino)ethyl) dihydrogen phosphorothioate', 'Ethanethiol, 2-((3-aminopropyl)amino)-, dihydrogen phosphate (ester)', 'WR 2721C', 'Amifostina', '({2-[(3-aminopropyl)amino]ethyl}sulfanyl)phosphonic acid', 'NCGC00015073-02', 'DTXCID602585', 'S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate', 'WR-2721 TRIHYDRATE', '2-((3-Aminopropyl)amino)-ethanethiol, dihydrogen phosphate ester (9CI)', 'Amifostine Ethiofos', 'Amifostine [USAN:INN:BAN]', 'CAS-20537-88-6', 'S-[2-(3-Aminopropylamino)ethyl] phosphorothioate', 'SR-01000075680', '2-(3-Aminopropyl)aminoethyl phosphorothioate', 'BRN 2088122', 'UNII-ILA426L95O', 'YM 08310', 'S-[2-[(3-Aminopropyl)amino]ethyl] dihydrogen phosphorothioate', 'CCRIS 9316', 'HSDB 7560', 'Amifostine,(S)', 'S,2-(3-Aminopropylamino)ethyl-phosphorothioic acid', 'S-2-(3-Aminopropylamino)ethyl phosphorothioic acid', 'Ethyol;WR2721', 'Spectrum_000332', 'S-omega-(3-Aminopropylamino)ethyl dihydrogen phosphorothioate', 'AMIFOSTINE [MI]', 'SpecPlus_000647', 'AMIFOSTINE [INN]', 'AMIFOSTINE [JAN]', '2-((3-Aminopropyl)amino)-ethanethiol, dihydrogen phosphate ester', 'Acide ((amino-3 propylamino)-2 ethyl)-S-phosphorothioique [French]', 'S-(2-((3-aminopropyl)amino)ethyl) O,O-dihydrogen phosphorothioate', 'Spectrum5_001920', 'AMIFOSTINE [HSDB]', 'Lopac-A-5922', 'NCIMech_000622', 'S 8744', 'AMIFOSTINE [WHO-DD]', 'CHEMBL1006', 'Lopac0_000029', 'SCHEMBL18464', 'KBioSS_000812', 'MLS000028473', 'BIDD:GT0059', 'DivK1c_006743', 'KBio1_001687', 'KBio2_000812', 'KBio2_003380', 'KBio2_005948', 'Acide ((amino-3 propylamino)-2 ethyl)-S-phosphorothioique', 'HMS2090I03', 'HMS3260E19', 'HMS3713C06', 'Pharmakon1600-01503081', 'Phosphorothioic acid, S-(2-(3-aminopropylamino)ethyl) ester', 'BCP08957', 'HY-B0639', 'Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl] ester', 'Tox21_110077', 'Tox21_500029', 'CCG-35734', 'MFCD00233058', 'NSC758236', 'AKOS015895196', 'Tox21_110077_1', 'AC-1126', 'DB01143', 'LP00029', 'SDCCGSBI-0050018.P005', 'SMP2_000335', 'NCGC00015073-01', 'NCGC00015073-03', 'NCGC00015073-04', 'NCGC00015073-05', 'NCGC00015073-15', 'NCGC00093549-01', 'NCGC00093549-02', 'NCGC00260714-01', 'AS-13020', 'Ethanethiol, dihydrogen phosphate (ester)', 'NCI60_002485', 'SMR000058413', 'Ethanethiol, dihydrogen phosphate- (ester)', 'SBI-0050018.P003', '2-(3-Aminopropyl)aminoethylphosphorothioate', 'EU-0100029', 'FT-0622272', 'NS00005651', 'A 5922', 'C06819', 'AB00053311-04', 'AB00053311-05', 'AB00053311_06', 'EN300-2008949', 'A814662', 'Q251698', '{S-[2-(3-Aminopropylamino)ethyl]} phosphorothioate', 'J-013390', 'J-519582', 'SR-01000075680-1', 'SR-01000075680-3', 'SR-01000075680-5', '2-(3-Aminopropyl)aminoethyl phosphorothioate; WR2721', 'BRD-K73947551-001-01-0', '2-[(3-aminopropyl)amino]ethanethiol dihydrogen phosphate', 'Z1269145833', '2-(3-aminopropylamino)ethylsulfanylphosphonic acid;Amifostine', 'phosphorothioic acid S-(2-((3-aminopropyl)amino)ethyl) ester', 'Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl]ester', 'S-2-(3-aminopropylamino)ethyl O,O-dihydrogen phosphorothioate', '{S-[2-[(3-Aminopropyl)amino]ethyl]} dihydrogen phosphorothioate', '2-((3-AMINOPROPYL)AMINO)ETHANETHIOL 1-(DIHYDROGEN PHOSPHATE)', 'Ethanethiol, {S-[(3-aminopropyl)amino]-,} dihydrogen phosphate- (ester)', '2-(3-aminopropylamino)ethylsulfanylphosphonic acid,trihydrate', 'amifostine', 'Amifostine', '20537-88-6']	214.0541	-0.2492999999999997	both	mcebio	pluskal_mce_1D3_K6_id
NULMGOSOSZBEQL-QMMMGPOBSA-N	NULMGOSOSZBEQL	CCOC(=O)C(N)Cc1cc(O)c(O)cc1	CCOC(=O)[C@@H](N)Cc1cc(O)c(O)cc1	Etilevodopa	['Etilevodopa', '37178-37-3', 'L-Dopa ethyl ester', 'Levodopa ethyl ester', 'O-Ethyl-DOPA', 'TV-1203', 'ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate', 'Ethyl (S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate', '3-hydroxy-L-tyrosine ethyl ester', '895X917GYE', 'MFCD00871210', 'L-Tyrosine, 3-hydroxy-, ethyl ester', '3,4-Dihydroxy-L-phenylalanine ethyl ester', '(-)-3,4-Dihydroxy-L-phenylalanine, ethyl ester', 'Etilevodopa [USAN:INN]', 'UNII-895X917GYE', 'L-DOPA ethyl ester;Levodopa ethyl ester', 'L-Dopa-Et', 'ETILEVODOPA [INN]', 'Etilevodopa (USAN/INN)', 'ETILEVODOPA [USAN]', 'ETILEVODOPA [WHO-DD]', 'SCHEMBL584493', 'CHEMBL1823681', 'DTXSID10905092', 'CHEBI:135971', 'NULMGOSOSZBEQL-QMMMGPOBSA-N', '(S)-ETHYL 2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOATE', '3-HYDROXY-TYROSINE ETHYL ESTER', 'AKOS010395756', 'AKOS015933284', 'CCG-221888', 'DB06535', 'L-Dopa ethyl ester, >=98% (HPLC)', 'NCGC00408874-03', 'HY-116016', 'CS-0063515', 'NS00072773', 'D04097', 'EN300-150307', 'F52325', 'Q5404593', '2(S)-Amino-3-(3,4-dihydroxyphenyl)propionic acid ethyl ester', '(S)-Ethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate (H-L-Tyr(3-OH)-OEt)', '763906-29-2', '39740-30-2', 'Etilevodopa (hydrochloride)', 'Etilevodopa HCl', 'L-DOPA Ethyl Ester Hydrochloride', 'ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride', '3,4-Dihydroxy-L-phenylalanine Ethyl Ester Hydrochloride', 'ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride', 'O-Ethyl-DOPA Hydrochloride', 'SCHEMBL7291700', 'Levodopa Ethyl Ester Hydrochloride', 'AKOS030673481', 'HY-116016A', 'MS-23684', 'CS-0091022', 'EN300-126852', 'Z1691545270', 'ethyl(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoatehydrochloride', 'L-DOPA ethyl ester (hydrochloride); Levodopa ethyl ester (hydrochloride)', 'Etilevodopa', 'Etilevodopa (hydrochloride)', '39740-30-2']	225.100108	-0.4488300000000002	missing	mcebio	pluskal_mce_1D3_K6_id
FXJNLPUSSHEDON-UHFFFAOYSA-N	FXJNLPUSSHEDON	[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21	[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21	Quetiapine Sulfoxide	['Quetiapine Sulfoxide', '329216-63-9', 'Quetiapine S-Oxide', 'Ethanol, 2-[2-[4-(5-oxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]-', 'Quetiapine metabolite Quetiapine sulfoxide', '2-[2-[4-(11-oxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol', '1CW92313VM', '2-[2-[4-(5-Oxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]ethanol', '2-(2-(4-(5-Oxidodibenzo(b,f)(1,4)thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol', 'Ethanol, 2-(2-(4-(5-oxidodibenzo(b,f)(1,4)thiazepin-11-yl)-1-piperazinyl)ethoxy)-', 'QuetiapineSulfoxide', 'Quetiapine-sulfoxide', '11-(4-(2-(2-Hydroxyethoxy)ethyl)piperazin-1-yl)dibenzo[b,f][1,4]thiazepine 5-oxide dihydrochloride', 'CHEMBL1199', 'UNII-1CW92313VM', 'SCHEMBL17524440', 'DTXSID40439830', 'HY-G0014', 'Quetiapine fumarate impurity S [EP]', 'AKOS015965462', 'CS-4127', 'SULFOXIDE METABOLITE (INACTIVE)', 'MRF-0000747', 'AC-20385', 'DB-049921', 'NS00116537', 'A875480', 'J-018937', 'QUETIAPINE FUMARATE IMPURITY S [EP IMPURITY]', '11-(4-[2-(2-Hydroxyethoxy)ethyl]piperazin-1-yl)dibenzo-[b,f][1,4]thiazepine Sulfoxide', '2-[2-[4-(5-oxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]-ethanol', 'Ethanol,2-[2-[4-(5-oxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]-', 'FT-0674261', 'Quetiapine Impurity S (Quetiapine Sulfoxide)', '11-[4-[2-(2-Hydroxyethoxy)ethyl]piperazino]dibenzo[b,f][1,4]thiazepine 5-oxide', '329218-11-3', 'Quetiapine sulfoxide (dihydrochloride)', 'Quetiapine Sulfoxide Dihydrochloride', 'Quetiapine S-oxide dihydrochloride', 'Ethanol, 2-[2-[4-(5-oxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]- ,dihydrochloride', '2-[2-[4-(11-oxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;dihydrochloride', 'ETHANOL,2-[2-[4-(5-OXIDODIBENZO[B,F][1,4]THIAZEPIN-11-YL)-1-PIPERAZINYL]ETHOXY]-,DIHYDROCHLORIDE', 'Quetiapine sulfoxide 2HCl', 'HY-G0014A', 'DTXSID00670025', 'AKOS015965502', 'CS-5189', 'AC-20386', 'MS-28740', 'E80527', '11-{4-[2-(2-Hydroxyethoxy)ethyl]piperazin-1-yl}-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-5-one--hydrogen chloride (1/2)', 'Quetiapine Sulfoxide', 'Quetiapine sulfoxide (dihydrochloride)', '329218-11-3']	399.161663	1.2201599999999997	positive	mcebio	pluskal_mce_1D3_K6_id
ZTVZLYBCZNMWCF-WDSKDSINSA-N	ZTVZLYBCZNMWCF	NC(CCSSCCC(N)C(=O)O)C(=O)O	N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O	L-Homocystine	"['L-Homocystine', '626-72-2', 'Homocystine, L-', '(H-HoCys-OH)2', ""(2S,2'S)-4,4'-Disulfanediylbis(2-aminobutanoic acid)"", ""(2S,2'S)-homocystine"", '804AS222UE', ""Butanoic acid, 4,4'-dithiobis(2-amino-, (2S,2'S)-"", ""L-4,4'-Dithiobis(2-aminobutanoic acid)"", '2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid', '(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid', '(2S)-2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid', 'C8H16N2O4S2', ""Butanoic acid, 4,4'-dithiobis[2-amino-, [S-(R*,R*)]-"", ""rel-(2S,2'S)-4,4'-Disulfanediylbis(2-aminobutanoic acid)"", 'UNII-804AS222UE', ""BUTANOIC ACID, 4,4'-DITHIOBIS(2-AMINO-, (S-(R*,R*))-"", 'MFCD00020391', 'EINECS 210-962-5', '(H-homoCys-OH)2', 'L-HOMOCYSTINE [MI]', 'HOMOCYSTINE, (+)-', 'SCHEMBL385397', 'L-Homocystine (H-L-HCystine)', 'CHEBI:141698', 'DTXSID001019905', 'DTXSID101014691', 'L-Homocystine, cell culture tested', 'L-Homocystine, >=98% (HPLC)', 'AKOS015924140', 'CS-W012406', 'HY-W011690', 'DS-18098', ""L-4,4'-dithio-bis(2-aminobutyric acid)"", 'L-Homocystine, purum, >=98.0% (NT)', ""L-4,4'-dithio-bis(2-aminobutanoic acid)"", 'EN300-36962', 'C01817', 'H-3040', ""(2S,2'S)-4,4'-dithiobis(2-aminobutanoic acid)"", ""(2S,2'S)-4,4'-dithiobis(2-aminobutyric acid)"", ""(S-(R*,R*))-4,4'-Dithiobis(2-aminobutyric) acid"", ""BUTYRIC ACID, 4,4'-DITHIOBIS(2-AMINO-, L-"", 'Q24188398', '451C7394-EBB7-4FF8-823E-43C3DCBF69BE', '(S)-2-amino-4-((S)-3-amino-3-carboxy-propyldisulfanyl)-butyric acid', '(2S)-2-Amino-4-[[(3S)-3-amino-4-hydroxy-4-oxo-butyl]disulfanyl]butanoic acid', 'L-Homocystine', 'L-Homocystine', '626-72-2']"	268.055149	-0.0282000000000001	negative	mcebio	pluskal_mce_1D3_K7_id
CAOMCZAIALVUPA-UHFFFAOYSA-N	CAOMCZAIALVUPA	CSCCC(=O)O	CSCCC(=O)O	3-(Methylthio)propionic acid	['3-(Methylthio)propionic acid', '646-01-5', '3-methylthiopropionate', '3-methylthiopropionic acid', '3-(Methylthio)propanoic acid', '4-Thiapentanoic acid', 'Propanoic acid, 3-(methylthio)-', '3-methylsulfanylpropanoic acid', '3-(Methylsulfanyl)propanoic acid', 'Propanoic acid 3-(methylthio)-', 'Propionic acid, 3-(methylthio)-', '3-Methythiopropionic acid', '3-methyl-thiopropionic acid', '3-(Methythio)propionic acid', 'C4H8O2S', 'CHEBI:1438', 'F523ALI47D', '3-Methylsulfanyl-Propionic Acid', '3-(Methylmercapto)propionic Acid', '3-(methyl-sulfanyl)-propanoic acid', '3-(methylsulfanyl)propanoate', 'MFCD00059635', '3-(methylthio)propanoate', 'UNII-F523ALI47D', '3-methylsulfanylpropionic acid', '4-Thiapentanoate', 'EINECS 211-460-9', '3-methylthiopropanoic acid', '3-METHYLTHIOPROPIONA', '3(methylthio)propanoic acid', '3-(Methylthio)propionicacid', 'SCHEMBL342851', 'CHEMBL116212', 'DTXSID70862354', '3-(Methylsulfanyl)propanoic acid #', 'LMFA01130006', 's6341', 'AKOS000202219', 'CS-6296', '3-(METHYLMERCAPTO)PROPANOIC ACID', 'AS-10364', 'PD063944', 'HY-101401', 'M0811', 'NS00007379', 'EN300-16207', 'C08276', 'D87669', 'Q27105456', 'Z54719251', 'A8C', 'FT-0613814', '3-(Methylthio)propionic acid', '3-(Methylthio)propionic acid', '646-01-5']	120.0245	0.8241	missing	mcebio	pluskal_mce_1D3_K7_id
YFAGHNZHGGCZAX-JKIFEVAISA-N	YFAGHNZHGGCZAX	Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1	Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(Cl)cccc2Cl)no1	dicloxacillin	['dicloxacillin', '3116-76-5', 'Dicloxacycline', 'Dicloxacilina', 'Dicloxacilin', 'Dicloxacilline', 'Dicloxacillinum', 'Diclossacillina', 'Dynapen', 'Diclossacillina [DCIT]', 'Dicloxacilina [INN-Spanish]', 'Dicloxacilline [INN-French]', 'Dicloxacillinum [INN-Latin]', 'Maclicine', 'BRL 1702', 'R-13423', 'Methyldichlorophenylisoxazolylpenicillin', 'BRL-1702', 'CHEBI:4511', 'HSDB 3222', 'UNII-COF19H7WBK', 'COF19H7WBK', 'EINECS 221-488-3', '3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylpenicillin', '6-(3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid', '(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', '6-(3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Dicloxaciclin', 'DTXSID1022924', 'Dichloroxacillin', '(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Dicloxacilina (INN-Spanish)', 'Dicloxacilline (INN-French)', 'Dicloxacillinum (INN-Latin)', '(2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DICLOXACILLIN (MART.)', 'DICLOXACILLIN [MART.]', 'Dicloxacillin [USAN:INN:BAN]', '(2S,5R,6R)-6-(3-(2,6-DICHLOROPHENYL)-5-METHYL-4-ISOXAZOLECARBOXAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLATE', '6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylic acid', 'Dicloxacillin (USAN/INN)', 'Dicloxacillina', '(2S,5R,6R)-6-(((3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '6beta-((3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl)carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'Spectrum_000932', 'Prestwick0_000450', 'Prestwick1_000450', 'Prestwick2_000450', 'Prestwick3_000450', 'Spectrum2_000981', 'Spectrum3_000386', 'Spectrum4_000507', 'Spectrum5_000869', 'DICLOXACILLIN [MI]', 'CHEMBL893', 'Epitope ID:181860', 'DICLOXACILLIN [INN]', 'DICLOXACILLIN [HSDB]', 'DICLOXACILLIN [USAN]', 'SCHEMBL23955', 'BSPBio_000500', 'BSPBio_002171', 'DICLOXACILLIN [VANDF]', 'KBioGR_001053', 'KBioSS_001412', 'DivK1c_000658', 'SPBio_001041', 'SPBio_002439', 'DICLOXACILLIN [WHO-DD]', 'BPBio1_000550', 'DTXCID202924', 'GTPL12261', 'HY-B1459A', 'KBio1_000658', 'KBio2_001412', 'KBio2_003980', 'KBio2_006548', 'KBio3_001391', 'J01CF01', 'NINDS_000658', 'BDBM50350476', 'AKOS016010072', 'DB00485', 'IDI1_000658', '(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'SBI-0051342.P003', 'CS-0013566', 'NS00126885', 'C06950', 'D02348', 'EN300-708779', '1-(4-Chloro-benzyl)-piperidine-4-carboxylicacid', 'Q2313471', 'BRD-K05673000-323-02-8', '3-(2,6-Dichlorophenyl)-5-methyl-4-isooxazolylpenicillin', '3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl penicillin', '(2S,5R,6R)-6-(3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,(2S,5R,6R)-', '13412-64-1', 'Dicloxacillin (Sodium hydrate)', 'Dicloxacillin sodium', 'DICLOXACILLIN SODIUM MONOHYDRATE', 'Dicloxacillin sodium hydrate', 'Dicloxacillin sodium salt monohydrate', 'Pathocil', 'Dycill', 'Dicloxacillin sodium salt hydrate', 'Diclocil', 'Sodium dicloxacillin monohydrate', 'CHEBI:52019', 'P-1011', '4HZT2V9KX0', 'Brispen', 'DTXSID2049002', 'NSC-756726', 'Digloxilline', 'Biocloxin', 'Constaphyl', 'Novapen', 'Noxaben', 'Stampen', 'Ciclex', 'Clocil', 'Diflor', 'P 1011', 'Pen-Sint', 'Monosodium (2S,5R,6R)-6-(3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate monohydrate', 'Staphcillin A banyu', 'Sodium dicloxacillin hydrate', 'Dichlorstapenor sodium', 'DTXCID3028928', 'MDI-PC', 'Bayer 5488', 'BLP-1011', 'SMR000875239', 'sodium (2S,5R,6R)-6-(3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'R 13423', 'NCGC00178782-02', 'sodium;(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate', 'UNII-4HZT2V9KX0', 'Monosodium (2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate monohydrate', 'Dycill (TN)', 'MFCD00056865', 'Dicloxacillinum natricum', 'Dicloxacillin sodium [USAN:USP:BAN:JAN]', '3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolyl penicillin sodium monohydrate', 'Dicloxacillin sodium (USP)', 'CAS-13412-64-1', 'SCHEMBL41515', 'MLS001332403', 'MLS001332404', 'MLS002153818', 'CHEMBL1200701', 'HMS2096I22', 'HMS2234C13', 'HMS3713I22', 'DICLOXACILLIN SODIUM [USAN]', 'BCP28581', 'HY-B0977', 'DICLOXACILLIN SODIUM [VANDF]', 'Tox21_113495', 'BDBM50005106', 'DICLOXACILLIN SODIUM [MART.]', 'Dicloxacillin sodium hydrate (JP17)', 's4111', 'DICLOXACILLIN SODIUM [USP-RS]', 'DICLOXACILLIN SODIUM [WHO-IP]', 'AKOS015962897', 'Tox21_113495_1', 'CCG-220450', 'CCG-269777', 'CS-4467', 'NSC 756726', 'NCGC00178782-04', 'NCGC00180956-01', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate', 'AC-18976', 'DICLOXACILLIN SODIUM [ORANGE BOOK]', 'DICLOXACILLIN SODIUM HYDRATE [JAN]', 'DICLOXACILLIN SODIUM [EP MONOGRAPH]', 'DICLOXACILLIN SODIUM [USP IMPURITY]', 'DICLOXACILLIN SODIUM [USP MONOGRAPH]', 'D02137', 'D81863', 'DICLOXACILLINUM NATRICUM [WHO-IP LATIN]', 'EN300-123767', 'DICLOXACILLIN SODIUM MONOHYDRATE [WHO-DD]', 'DICLOXACILLIN SODIUM SALT MONOHYDRATE [MI]', 'DICLOXACILLIN SODIUM MONOHYDRATE [GREEN BOOK]', 'Q27887689', 'Z1554101876', 'Dicloxacillin sodium, European Pharmacopoeia (EP) Reference Standard', 'Dicloxacillin sodium salt hydrate, VETRANAL(TM), analytical standard', 'Dicloxacillin sodium, United States Pharmacopeia (USP) Reference Standard', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((3-(2,6-DICHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, MONOHYDRATE, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-', 'sodium (2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'sodium (2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)', 'dicloxacillin', 'Dicloxacillin (Sodium hydrate)', '13412-64-1']	469.026597	2.7126800000000006	both	mcebio	pluskal_mce_1D3_K7_id
MLSJBGYKDYSOAE-DCWMUDTNSA-N	MLSJBGYKDYSOAE	O=C1OC(C(O)CO)C(O)=C1OC1OC(CO)C(O)C(O)C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ascorbyl glucoside	['ascorbyl glucoside', '129499-78-1', '2-O-alpha-D-Glucopyranosyl-L-ascorbic acid', 'AA-2G', 'L-Ascorbic acid 2-glucoside', 'Ascorbic acid 2-O-glucoside', 'AA2G', '2V52R0NHXW', 'L-Ascorbic acid 2-O-alpha-glucoside', 'L-Ascorbic acid-2-glucoside', '2-O-|A-D-Glucopyranosyl-L-ascorbic Acid', 'CHEBI:81685', '(2R)-2-[(1s)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2h-furan-5-one', '(R)-5-((S)-1,2-DIHYDROXYETHYL)-4-HYDROXY-3-(((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)FURAN-2(5H)-ONE', '2-o-a-d-glucopyranosyl-l-ascorbic acid', 'Ascorbic acid 2-glucoside', 'L-Ascorbicacid2-glucoside', 'UNII-2V52R0NHXW', '2-o--d-glucopyranosyl-l-ascorbic acid', 'SCHEMBL37903', 'SCHEMBL2388533', 'CHEMBL2011961', 'ASCORBYL GLUCOSIDE [INCI]', 'DTXSID50926423', 'L-ascorbic acid 2-O-|A-glucoside', 'EX-A2888', 'HY-N6821', 's3215', 'AKOS015999708', 'Sandawha Vitamin C Brightening Essence', 'DB11335', 'DS-17832', 'DB-365211', 'CS-0100234', 'NS00077720', 'ASCORBIC ACID 2-O-GLUCOSIDE [WHO-DD]', 'C18339', 'F20404', 'Q27155554', 'L-ASCORBIC ACID, 2-O-,.ALPHA.-D-GLUCOPYRANOSYL-', '2-O-a-D-Glucopyranosyl-L-ascorbic Acid, >=98% (HPLC)', 'Ascorbyl Glucoside, Pharmaceutical Secondary Standard; Certified Reference Material', '154160-11-9', 'Pyrido(1,2-a)indol-6(7H)-one, 8,9-dihydro-7-(hydroxy(5-methyl-1H-imidazol-4-yl)methyl)-10-propyl-, (R*,S*)-', 'MFCD23701380', '2-O-a-D-Glucopyranosyl-L-ascorbic Acid?', '2-O-α-D-Glucopyranosyl-L-ascorbic Acid', 'ascorbyl glucoside', '2-O-α-D-Glucopyranosyl-L-ascorbic Acid', '129499-78-1']	338.084911	-4.148899999999996	both	mcebio	pluskal_mce_1D3_K7_id
FJVYPXVLXQXDHM-UHFFFAOYSA-N	FJVYPXVLXQXDHM	O=C(O)C(O)(Cc1cnccc1)P(=O)(O)O	O=C(O)C(O)(Cc1cnccc1)P(=O)(O)O	152831-36-2	['152831-36-2', '2-hydroxy-2-phosphono-3-(pyridin-3-yl)propanoic acid', 'NE 10790', 'NE10790', '3-PEHPC', 'NE-10790', '3Pehpc', '2-hydroxy-2-phosphono-3-pyridin-3-ylpropanoic acid', 'NR6E47E4WN', 'CHEMBL397829', '2-hydroxy-2-phosphono-3-(3-pyridyl)propionic acid', 'UNII-NR6E47E4WN', '3-(3-Pyridyl)-2-hydroxy-2-phosphonopropanoic acid', 'GTPL3165', 'SCHEMBL4893738', 'DTXSID001249251', 'GLXC-25731', 'EX-A3623', 'BDBM50226002', 'MFCD20233001', 'AKOS040742281', 'NE 10790 (3-PEHPC)?', 'BN178035', 'HY-16011', 'CS-0006102', 'D81226', '2-Hydroxy-2-phosphono-3-pyridin-3-yl-propionic acid', 'alpha-Hydroxy-alpha-phosphono-3-pyridinepropanoic acid', 'I+/--Hydroxy-I+/--phosphono-3-pyridinepropanoic acid', 'Q27087880', '3-Pyridinepropanoic acid, alpha-hydroxy-alpha-phosphono-', '(R)-2-hydroxy-2-phosphono-3-(pyridin-3-yl)propanoic acid', '.ALPHA.-HYDROXY-.ALPHA.-PHOSPHONO-3-PYRIDINEPROPANOIC ACID', '3-PYRIDINEPROPANOIC ACID, .ALPHA.-HYDROXY-.ALPHA.-PHOSPHONO-', '3-PEHPC3-PEHPC', 'NE 10790 (3-PEHPC)', '152831-36-2', 'NE 10790', '152831-36-2']	247.024574	-0.4797100000000003	missing	mcebio	pluskal_mce_1D3_K7_id
HZSAJDVWZRBGIF-UHFFFAOYSA-O	HZSAJDVWZRBGIF	Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1	Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1	thiamine monophosphate	['thiamine monophosphate', 'thiamin phosphate', 'Thiamine phosphate', '10023-48-0', 'thiamin monophosphate', 'ThMP', 'Phosphothiaminum', 'Tiamina monofosfato', '3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium', 'CHEBI:9533', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium', 'TPS', 'NCGC00164500-01', 'Aneurine monophosphate', 'Thiamin dihydrogenphosphate', 'bmse000699', 'SCHEMBL94444', 'Aneurin-monophosphorsaeureester', 'C12H18N4O4PS', 'GTPL4580', 'CHEMBL1236378', 'DTXSID6048389', 'BDBM92961', 'HZSAJDVWZRBGIF-UHFFFAOYSA-O', 'AKOS030242384', 'NCGC00164500-02', 'NS00022956', 'C01081', 'Q60998707', 'Monophosphothiamine', 'thiamine(1+) monophosphate', 'THIAZOLIUM,3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-METHYL-5-[2-(PHOSPHONOOXY)ETHYL]-', '273724-21-3', 'Thiamine monophosphate (chloride) (dihydrate)', 'Thiamine monophosphate chloride dihydrate', 'Sineurina', 'THIAMINE MONOPHOSPHATE CHLORIDE*DIHYDRAT E', 'Monophosphothiamine dihydrate', 'J75F6GA5EP', 'Thiamine monophosphate dihydrate', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium chloride dihydrate', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-thiazolium chloride dihydrate', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, dihydrate', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, hydrate (1:1:2)', 'UNII-J75F6GA5EP', 'Aneurine monophosphate chloride', 'DTXSID501036039', 'Thiaminemonophosphatechloridedihydrate', 'MFCD00150731', 'Thiamine monophosphate chloride dihydrat', 'FT-0701037', 'J-016750', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyldihydrogenphosphate;chloride;dihydrate', 'thiamine monophosphate', 'Thiamine monophosphate (chloride) (dihydrate)', '273724-21-3']	345.078089	0.1252899999999999	positive	mcebio	pluskal_mce_1D3_K7_id
JQEFRKPLHFKTFL-SNQOEBIKSA-N	JQEFRKPLHFKTFL	OCC1=CC(O)C2(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	OCC1=C[C@@H](O)[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	Rehmannioside D	['Rehmannioside D', '81720-08-3', 'Rhmannioside D', '[(1S,7aalpha)-1alpha-(beta-D-Glucopyranosyloxy)-5,7a-dihydro-5alpha-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4aalpha(1H)-yl]2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'CHEBI:228905', 'DTXSID601317004', 'HY-N0912', 'AKOS030526910', '1ST15700', 'AC-34163', 'MS-31115', '(2S,3R,4S,5S,6R)-2-{[(1S,4aS,5R,7aR)-4a-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-7-(hydroxymethyl)-1H,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'Rehmannioside D', 'Rehmannioside D', '81720-08-3']	686.226944	-8.038199999999998	negative	mcebio	pluskal_mce_1D3_K7_id
XSVMFMHYUFZWBK-NSHDSACASA-N	XSVMFMHYUFZWBK	CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1	CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1	rivastigmine	['rivastigmine', '123441-03-2', 'Exelon', 'Prometax', 'ENA 713 free base', 'Rivastigmine Teva', 'Nimvastid', 'Exelon Patch', 'rivastigmine hexal', '(S)-Rivastigmine', 'S-Rivastigmine', 'Rivastigmine sandoz', '(S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate', 'SDZ ENA 713', 'SDZ-212-713', 'UNII-PKI06M3IW0', '3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', 'PKI06M3IW0', 'm-((S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', '(S)-3-(1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', 'Rivastigmine Transdermal System', 'SDZ 212-713', 'CHEBI:8874', 'ENA-713D', '[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate', 'ONO-2540', 'CHEMBL636', 'SDZ-212713', 'RIVASTIGMINE 1 A PHARMA', '3-((1S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', 'DTXSID7023564', 'Carbamic acid, ethylmethyl-, 3-((1S)-1-(dimethylamino)ethyl)phenyl ester', 'RIVASTIGMINE 3M HEALTH CARE LTD', 'Ethylmethylcarbamic acid 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester', 'Carbamic acid, ethylmethyl-, 3-(1-(dimethylamino)ethyl)phenyl ester, (S)-', 'RIVASTIGMINE (MART.)', 'RIVASTIGMINE [MART.]', 'RIVASTIGMINE (USP-RS)', 'RIVASTIGMINE [USP-RS]', '3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate', 'RIVASTIGMINE (EP MONOGRAPH)', 'RIVASTIGMINE [EP MONOGRAPH]', 'RIVASTIGMINE (USP MONOGRAPH)', 'RIVASTIGMINE [USP MONOGRAPH]', 'Carbamic acid, N-ethyl-N-methyl-, 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester', 'SR-05000001475', 'rivastigminum', 'Rivastigmina', '3-((1S)-1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate', 'MFCD00871496', 'Prometax (TN)', 'Rivastigmine [USAN:INN:BAN:JAN]', 'Rivastigmine.tartrate', 'Rivastigmine impurity D', 'RIVASTIGMINE [MI]', 'RIVASTIGMINE [INN]', 'RIVASTIGMINE [JAN]', 'RIVASTIGMINE [USAN]', 'SCHEMBL2764', 'RIVASTIGMINE [VANDF]', 'ethylmethylcarbamic acid 3-[1-(dimethylamino)ethyl]phenyl ester', 'MLS003876822', 'BIDD:GT0316', 'RIVASTIGMINE [WHO-DD]', 'Rivastigmine (JAN/USP/INN)', 'DTXCID703564', 'GTPL6602', 'RIVASTIGMINE [EMA EPAR]', 'BDBM10620', 'BDBM11682', 'AMY3808', 'N06DA03', 'XSVMFMHYUFZWBK-NSHDSACASA-N', 'HMS2089H18', 'HMS3715P15', 'HMS3885B18', 'RIVASTIGMINE [ORANGE BOOK]', '(S)-3-[1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', '(S)-N-ethyl-3-((1-dimethyl-amino)ethyl)-N-methylphenylcarbamate', '3-((1S)-1-(Dimethylamino)ethyl)phenyl  N-ethyl-N-methylcarbamate', 'AKOS015896334', 'AC-8250', 'CCG-221197', 'CS-0946', 'DB00989', 'NCGC00167531-03', 'NCGC00167531-17', 'AS-73448', 'HY-17368', 'SMR002203623', 'NS00000463', 'R0250', 'S4687', 'D03822', 'D82061', 'AB01275472-01', 'AB01275472_02', 'AB01275472_03', 'EN300-7403044', 'Q411887', 'SR-05000001475-1', 'SR-05000001475-2', 'W-200966', '[3-[(1S)-1-dimethylaminoethyl]phenyl] N-ethyl-N-methylcarbamate', '3-((1S)-1-(Dimethylamino)ethyl)phenyl N-ethyl N-methyl carbamate', 'Ethyl-methyl-carbamic acid 3-(1-dimethylamino-ethyl)-phenyl ester', 'Ethyl-methyl-carbamic acid 3-((R)-1-dimethylamino-ethyl)-phenyl ester', 'Ethyl-methyl-carbamic acid 3-((S)-1-dimethylamino-ethyl)-phenyl ester', '2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', 'SDZ-ENA-713', '(R)-Rivastigmine (Rivastigmine EP Impurity D)', '129101-54-8', 'Rivastigmine (tartrate)', 'Rivastigmine tartrate', 'Rivastigmine Hydrogen Tartrate', 'ENA 713', 'SDZ-ENA 713', 'Rivastigmine bitartrate', '(S)-3-(1-(Dimethylamino)ethyl)phenyl ethyl(methyl)carbamate (2R,3R)-2,3-dihydroxysuccinate', 'Rivastigmine hydrogentartrate', 'Rivastigmine tartrate (Exelon)', '9IY2357JPE', 'CHEBI:64358', '(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate', 'Rivastigmine actavis', '(2R,3R)-2,3-dihydroxybutanedioic acid 3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', 'Carbamic acid, N-ethyl-N-methyl-, 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester, (2R,3R)-2,3-dihydroxybutanedioate (1:1)', 'Rivastigmine Tartrate Salt', 'UNII-9IY2357JPE', 'Rivastach', 'Exelon MR', 'Exelon TDS', 'Nimvastid (TN)', 'CARBAMIC ACID, N-ETHYL-N-METHYL-, 3-((1S)-1-(DIMETHYLAMINO)ETHYL)PHENYL ESTER, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE (1:1)', 'Rivastigmine tartrate;', 'Rivastigmine L-Tartrate', 'Rivastigmine tartrate [USP]', 'Rivastigmine tartrate- Bio-X', 'MLS006011143', 'CHEMBL1201092', 'HMS3678F17', 'HMS3884H05', 'Rivastigmine for system suitability', 'ACT03355', 'MFCD03700731', 'RIVASTIGMINE TARTRATE [VANDF]', 's2087', 'AKOS022179413', 'RIVASTIGMINE TARTRATE [USP-RS]', 'AC-3487', 'CCG-213410', 'CS-0947', 'AS-13921', 'BR164357', 'Carbamic acid, ethylmethyl-, 3-((1S)-1-(dimethylamino)ethyl)phenyl ester, (2R,3R)-2,3-dihydroxybutanedioate (1:1)', 'Carbamic acid, ethylmethyl-, 3-(1-(dimethylamino)ethyl)phenyl ester, (S)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'HY-11017', 'N-Ethyl-N-methylcarbamic Acid 3-[(1S)-1-(Dimethylamino)ethyl]phenyl Ester (2R,3R)-2,3-Dihydroxybutanedioate', 'SMR004702920', 'RIVASTIGMINE (AS HYDROGEN TARTRATE)', 'RIVASTIGMINE HYDROGEN TARTRATE [MI]', 'RIVASTIGMINE TARTRATE [ORANGE BOOK]', 'AM20080949', 'R0093', 'RIVASTIGMINE TARTRATE [USP MONOGRAPH]', 'SW199663-2', 'RIVASTIGMINE HYDROGEN TARTRATE [MART.]', 'D02558', 'RIVASTIGMINE HYDROGEN TARTRATE [WHO-DD]', 'RIVASTIGMINE HYDROGEN TARTRATE [EMA EPAR]', 'Q-101313', 'RIVASTIGMINE HYDROGEN TARTRATE [EP MONOGRAPH]', 'Q27133236', '3-[(S)-1-(Dimethylamino)ethyl]phenyl N-Ethyl-N-methylcarbamate L-Tartrate', 'N-Ethyl-N-methylcarbamic Acid 3-[(S)-1-(Dimethylamino)ethyl]phenyl Ester L-Tartrate', '(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)-N,N-dimethylethanaminium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate', '3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate (2R,3R)-2,3-dihydroxybutanedioate', 'ENA 713; SDZ-ENA 713', 'rivastigmine', 'Rivastigmine (tartrate)', '129101-54-8']	250.168128	2.24258	positive	mcebio	pluskal_mce_1D3_K7_id
RUOKEQAAGRXIBM-GFCCVEGCSA-N	RUOKEQAAGRXIBM	C#CCNC1CCc2ccccc21	C#CCN[C@@H]1CCc2ccccc21	rasagiline	['rasagiline', '136236-51-6', '(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine', 'Azilect', '(R)-N-2-Propynyl-1-indanamine', '(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine', '1-Indanamine, N-2-propynyl-, (R)-', 'TV-1030', 'Azilect (TN)', 'RAS', 'CHEMBL887', 'NSC-759639', '(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)-', '(1R)-N-propargylindan-1-amine', 'CHEBI:63620', '003N66TS6T', '(R)-Indan-1-yl-prop-2-ynyl-amine', 'Rasagiline [INN]', '(R)-N-(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine', '(R)-2,3-dihydro-N-2-propynyl-1H-inden-1-amine', '(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine', 'TVP1012', 'Rasagiline [USAN]', '(R)-(+)-Rasagiline', 'Rasagiline [USAN:INN]', 'UNII-003N66TS6T', 'MFCD00866571', 'HSDB 7699', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)', 'TV 1030', 'RASAGILINE [MI]', 'Rasagiline (USAN/INN)', 'RASAGILINE [HSDB]', 'RASAGILINE [VANDF]', 'RASAGILINE [WHO-DD]', 'SCHEMBL74699', 'MLS006012042', 'N-propargyl-1-(R)aminoindan', 'RASAGILINE [EMA EPAR]', 'GTPL6641', 'SCHEMBL2029054', 'DTXSID3041112', 'RASAGILINE [ORANGE BOOK]', 'BDBM10989', 'RUOKEQAAGRXIBM-GFCCVEGCSA-N', 'HMS3264K12', 'HMS3715L12', 'HMS3886N03', 'Pharmakon1600-01502333', 'AC-723', 'HY-14605A', 'NSC759639', 'NSC789038', 's5795', 'AKOS006271452', 'AKOS015837675', 'AM84542', 'CCG-213034', 'DB01367', 'FS-3130', 'NSC 759639', 'NSC-789038', 'SMR002533187', '(1R)-N-(prop-2-yn-1-yl)indan-1-amine', 'A2916', 'NS00002143', 'D08469', 'EN300-150047', 'AB01562963_01', 'AB01562963_02', 'Q420685', 'SR-00000006359', 'SR-00000006359-3', '(1R)-2,3-DIHYDRO-N-2-PROPYN-1-YL-1H-INDEN-1-AMINE', '1H-INDEN-1-AMINE, 2,3-DIHYDRO-N-2-PROPYNYL-, (R)-', '1H-INDEN-1-AMINE, 2,3-DIHYDRO-N-2-PROPYN-1-YL-, (1R)-', '(R)-N-(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine', '1204184-69-9', '(1R)-N-prop-2-ynylindan-1-amine', 'DB-001111', '161735-79-1', 'Rasagiline (mesylate)', 'Rasagiline mesylate', 'Rasagiline mesilate', 'TVP-1012', 'Agilect', '(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine methanesulfonate', 'Rasagiline methanesulfonate', 'Rasagiline mesylate [USAN]', 'Rasagline ratiopharm', 'Rasagiline (as mesilate)', 'MFCD08460604', 'LH8C2JI290', 'DTXSID8047848', '(R)-N-2-Propynyl-1-indanamine methanesulfonate', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (R)-, methanesulfonate', 'methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine', 'NCGC00168774-01', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)-, methanesulfonate', 'Rasagiline mesilate (JAN)', 'Rasagiline mesylate (USAN)', 'DTXCID8027826', 'RASAGILINE MESILATE [JAN]', 'CAS-161735-79-1', 'TVP 1012', 'UNII-LH8C2JI290', 'C12H13N.CH3SO3H', 'SCHEMBL158439', '(1R)-2,3-Dihydro-N-2-propynyl-1H-inden-1-amine methanesulfonate', '(R)-2,3-Dihydro-N-2-propynyl-1-indenamine Mesylate', 'CHEMBL1201142', 'HMS3884D07', 'RASAGILINE MESYLATE [VANDF]', '(1R)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine Mesylate', 'ACT06733', 'RASAGILINE MESILATE [MART.]', 'Tox21_112635', 'AC-724', 'HB1784', 'RASAGILINE MESYLATE [WHO-DD]', 's2102', 'AKOS005145768', 'Rasagiline mesylate, >=98% (HPLC)', 'Tox21_112635_1', 'BS-1009', 'CCG-267122', 'TV 1012', '1H-Inden-1-amine, 2,3-dihydro-N-2-propyn-1-yl-, (1R)-, methanesulfonate (1:1)', 'RASAGILINE METHANESULFONATE [MI]', 'NCGC00168774-02', 'RASAGILINE MESYLATE [ORANGE BOOK]', '(+)-AGN-1135', 'HY-14605', 'R0213', 'D02562', 'EN300-123038', 'Q-101873', 'Q27282989', '(R)-N-2-PROPYNYL-1-INDANAMINE METHANESULPHONATE', 'Z1820079046', '(1R)-2,3-Dihydro-N-2-propynyl-1H-in den-1-amine methanesulfonate', '(1R)-N-(2-propynyl)-2,3-dihydro-1H-inden-1-amine methanesulfonate', '(R)-N-(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine methanesulfonate', '(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid', '1H-INDEN-1-AMINE, 2,3-DIHYDRO-N-2-PROPYNYL-, (R)-, METHANESULPHONATE', '(R)-AGN1135 (mesylate); TVP1012 (mesylate)', 'rasagiline', 'Rasagiline (mesylate)', '161735-79-1']	171.104799	1.78728	missing	mcebio	pluskal_mce_1D3_K7_id
CHTHALBTIRVDBM-UHFFFAOYSA-N	CHTHALBTIRVDBM	O=C(O)c1ccc(C(=O)O)o1	O=C(O)c1ccc(C(=O)O)o1	2,5-Furandicarboxylic acid	"['2,5-Furandicarboxylic acid', '3238-40-2', 'Furan-2,5-dicarboxylic acid', 'Dehydromucic acid', '2,5-Furandicarboxylicacid', 'Furan-2,5-Dicarboxylicacid', 'MFCD00016582', '2,5-furandicarboxylate', ""Furane-alpha,alpha'-dicarboxylic acid"", '2,5 furan dicarboxylic acid', 'Furan 2,5-dicarboxylic acid', ""Furane-.alpha.,.alpha.'-dicarboxylic acid"", '73C4JJ695C', 'NSC-40740', 'furan-2,5-dicarbonsaeure', 'Dehydromucate', 'Dehydroschleimsaeure', '7FN', 'EINECS 221-800-8', 'NSC 40740', 'FDCA', 'Furan 2,5-dicarboxylate', ""Furane-a,a'-dicarboxylate"", 'EC 221-800-8', '2,5-furan dicarboxylic acid', 'SCHEMBL38726', 'Furane-2,5-dicarboxylic acid', ""Furane-a,a'-dicarboxylic acid"", 'UNII-73C4JJ695C', 'DTXSID0062927', 'CHEBI:84212', '2,5-Furandicarboxylic acid, 97%', 'BCP16192', 'NSC40740', 'BBL037231', 'GEO-01437', 's6320', 'STL508281', 'AKOS005169851', 'CS-W002105', 'HY-W002105', 'PS-8853', 'AC-22967', 'SY016939', 'DB-005878', 'DB-019177', 'A5809', 'AM20090470', 'F0710', 'NS00006168', 'C20450', 'EN300-110895', 'AR-360/40225989', 'Q-102496', 'Q4596798', 'Z1255427253', '1-BOC-3-([(4-TRIFLUOROMETHYL-PHENYL)-AMINO]-METHYL)-AZETIDINE', '2,5-dicarboxyfuran', 'EC-000.1599', 'ACT08403', 'ALBB-012840', 'FT-0600520', 'Dehydromucic acid, Furan-2,5-dicarboxylic acid', '2,5-Furandicarboxylic acid', '2,5-Furandicarboxylic acid', '3238-40-2']"	156.005873	0.56658	negative	mcebio	pluskal_mce_1D3_K7_id
ODBLHEXUDAPZAU-UHFFFAOYSA-N	ODBLHEXUDAPZAU	O=C(O)CC(C(=O)O)C(O)C(=O)O	O=C(O)CC(C(=O)O)C(O)C(=O)O	isocitric acid	['isocitric acid', 'isocitrate', '320-77-4', '1-Hydroxypropane-1,2,3-tricarboxylic acid', 'DL-Isocitric acid', '3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acid', 'I-CIT', '3-carboxy-2,3-dideoxypentaric acid', '1-Hydroxytricarballylic acid', '9RW6G5D4MQ', '1-Hydroxy-1,2,3-propanetricarboxylic acid', 'CHEBI:30887', 'D-isocitrate', 'pentaric acid, 3-carboxy-2,3-dideoxy-', 'EINECS 206-282-3', '1-hydroxytricarballylate', 'Isocitric acid (8CI)', 'threo-d(s)-iso-citrate', 'UNII-9RW6G5D4MQ', 'SCHEMBL8373', 'CHEMBL539669', 'BDBM92496', 'DTXSID60861871', '3-carboxy-2,3-dideoxy-Pentarate', 'NSC203797', '3-carboxy-2,3-dideoxy-Pentaric acid', 'AKOS006227850', '1-Hydroxy-1,2,3-propanetricarboxylate', 'NSC-203797', '1-Hydroxypropane-1,2,3-tricarboxylicacid', 'DB-005441', 'HY-113228', 'CS-0059363', 'NS00041848', 'C00311', 'Pentaric acid, 3-carboxy-2,3-dideoxy- (9CI)', 'Q288927', '3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylate', '91BDE4FE-7872-4F5E-B191-62956199D37C', 'FT-0775163', '1637-73-6', 'DL-Isocitric acid (trisodium salt)', 'CS-W010078', 'HY-W009362', 'isocitric acid', 'DL-Isocitric acid (trisodium salt)', '1637-73-6']	192.027003	-1.3926	negative	mcebio	pluskal_mce_1D3_K8_id
FNKQXYHWGSIFBK-RPDRRWSUSA-N	FNKQXYHWGSIFBK	CC(O)C(O)C1CNc2c(N1)c(=O)nc(N)[nH]2	C[C@H](O)[C@H](O)[C@H]1CNc2c(N1)c(=O)nc(N)[nH]2	69056-38-8	['69056-38-8', 'Sapropterin (dihydrochloride)', 'Sapropterin dihydrochloride', 'Biopten', 'SAPROPTERIN HYDROCHLORIDE', 'Kuvan', 'Sapropterin HCl', '(R)-2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride', 'Phenoptin', '(6R)-5,6,7,8-Tetrahydro-L-Biopterin Dihydrochloride', 'Dapropterin hydrochloride', 'Sapropterin dihydrochloride [USAN]', 'SUN-0588', '(6R)-Tetrahydrobiopterin hydrochloride', 'T1401 (BIOMARIN)', 'RG277LF5B3', 'DTXSID0040620', 'T1401', 'CHEBI:32120', 'SUN-0588 (SHIRATORI)', 'T-1401', '(6R)-5,6,7,8-Tetrahydrobiopterin dihydrochloride', '(R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(1H)-one dihydrochloride', 'Sapropterin hydrochloride (JAN)', 'Sapropterin dihydrochloride (USAN)', 'SAPROPTERIN HYDROCHLORIDE [JAN]', '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one;dihydrochloride', 'Biopten (TN)', 'BioMarin T 1401', 'Shiratori SN 0588', 'UNII-RG277LF5B3', 'Biobuden', 'Bipten', 'sapropterin 2HCl', 'Sapropterin DiHCl', '(6R)-2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-pteridinone dihydrochloride', '(6R)-2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-4(1H)-pteridinone dihydrochloride', 'SUN 0588', 'Kuvan (TN)', '6R-BH4 dihydrochloride', 'BH4', 'Dapropterin dihydrochloride', 'NCGC00160393-01', 'Tetrahydro-L-biopterin 2HCl', 'C9H17Cl2N5O3', 'SCHEMBL258963', '(6beta)-5,6,7,8-Tetrahydro-L-biopterin dihydrochloride', 'CHEMBL1201775', 'DTXCID8020620', 'HY-A0124A', 'Tetrahydrobiopterin dihydrochloride', 'BCP09678', 'Tox21_111782', 'MFCD00891665', 's9568', 'AKOS016842774', 'AKOS037649224', 'CS-5740', '(6R)-tetrahydrobiopterin dihydrochloride', 'SAPROPTERIN DIHYDROCHLORIDE [MI]', 'SAPROPTERIN HYDROCHLORIDE [MART.]', '6R-Tetrahydro-L-biopterin dihydrochloride', 'AC-30208', 'BS-17377', 'Tetrahydrobiopterin (THB) dihydrochloride', 'SAPROPTERIN DIHYDROCHLORIDE [VANDF]', 'CAS-69056-38-8', 'DS-018709', 'SAPROPTERIN DIHYDROCHLORIDE [WHO-DD]', 'D01798', 'D82236', 'SAPROPTERIN DIHYDROCHLORIDE [ORANGE BOOK]', 'Q27114793', '(6R)-L-ERYTHRO-TETRAHYDROBIOPTERIN DIHYDROCHLORIDE', '(6.BETA.)-5,6,7,8-TETRAHYDRO-L-BIOPTERIN DIHYDROCHLORIDE', 'Tetrahydrobiopterin (THB) dihydrochloride is known as an activating NOS cofactor.', '(-)-(6R)-2-AMINO-6-((1R,2S)-1,2-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDRO-4(3H)-PTERIDINONE DIHYDROCHLORIDE', '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride', '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one dihydrochloride', '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride', '(R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(1H)-onedihydrochloride', '4(1H)-Pteridinone, 5,6,7,8-tetrahydro-2-amino-6-(1,2-dihydroxypropyl)-, dihydrochloride, (6R-(6R*(1R*,2S*)))-', '4(1H)-PTERIDINONE,2-AMINO-6-((1R,2S)-1,2-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDRO-, DIHYDROCHLORIDE, (6R)-', '(6R)-BH4 (dihydrochloride); (6R)-Tetrahydro-L-biopterin (dihydrochloride)', '69056-38-8', 'Sapropterin (dihydrochloride)', '69056-38-8']	241.117489	-1.9421399999999995	positive	mcebio	pluskal_mce_1D3_K8_id
MWYDSXOGIBMAET-UHFFFAOYSA-N	MWYDSXOGIBMAET	COc1c(OCCCN2CCOCC2)ccc2c3NCCn3c(=NC(=O)c3cnc(N)nc3)nc12	COc1c(OCCCN2CCOCC2)ccc2c3NCCn3c(=NC(=O)c3cnc(N)nc3)nc12	Copanlisib	['Copanlisib', '1032568-63-0', 'BAY 80-6946', 'BAY-80-6946', 'Aliqopa', 'BAY80-6946', '2-amino-N-(7-methoxy-8-(3-morpholinopropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)pyrimidine-5-carboxamide', 'WI6V529FZ9', 'Copanlisib (BAY 80-6946)', '2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide', '2-Amino-N-[2,3-dihydro-7-methoxy-8-[3-(4-morpholinyl)propoxy]imidazo[1,2-c]quinazolin-5-yl]-5-pyrimidinecarboxamide', '2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyrimidine-5-carboxamide', 'BAY 80-6946 (Copanlisib)', 'Copanlisib [INN]', 'copanlisibum', 'UNII-WI6V529FZ9', '2-AMINO-N-(7-METHOXY-8-(3-MORPHOLIN-4-YLPROPOXY)-2,3-DIHYDROIMIDAZO(1,2-C)QUINAZOLIN-5-YL)PYRIMIDINE-5-CARBOXAMIDE', 'Copanlisib tris-HCl', 'COPANLISIB [MI]', 'Copanlisib (USAN/INN)', 'Copanlisib [USAN:INN]', 'COPANLISIB [USAN]', 'COPANLISIB [WHO-DD]', 'Copanlisib(BAY80-6946)', 'GTPL7875', 'SCHEMBL1655478', 'BAY 80-6946; Copanlisib', 'BAY-80-6946 tris-HCl', 'Copanlisib; BAY-80-6946', 'CHEMBL3218576', 'SCHEMBL13084037', 'DTXSID00145728', 'CHEBI:173077', 'PZBCKZWLPGJMAO-UHFFFAOYSA-N', 'BCP04754', 'EX-A2005', 'BDBM50204093', 'MFCD18633201', 'NSC760443', 'NSC800076', 'NSC809693', 'NSC816437', 's2802', 'AKOS025290222', 'BAY-806946', 'CS-0741', 'DB12483', 'NSC-760443', 'NSC-800076', 'NSC-809693', 'NSC-816437', 'PB22956', 'VS-0128', 'NCGC00346457-01', 'NCGC00346457-02', 'NCGC00346457-04', '2-amino-N-(7-methoxy-8-(3-morpholinopropoxy)-2,3-dihydroimidazo(1,2-c)quinazolin-4-yl)pyrimidine-5-carboxamide', 'AC-28438', 'BAY 80-6946?', 'BC164810', 'HY-15346', 'NS00072920', 'D10867', 'Q19903876', '2-AMINO-N-(7-METHOXY-8-(3-(MORPHOLIN-4-YL)PROPOXY)-2,3-DIHYDROIMIDAZO(1,2-C)QUINAZOLIN-5-YL(PYRIMIDINE-5-CARBOXAMIDE', '2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1.2-c]quinazolin-5-yl]pyrimidine-5-carboxamide', '2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide', '5-PYRIMIDINECARBOXAMIDE, 2-AMINO-N-(2,3-DIHYDRO-7-METHOXY-8-(3-(4-MORPHOLINYL)PROPOXY)IMIDAZO(1,2-C)QUINAZOLIN-5-YL)-', '1402152-13-9', 'Copanlisib (dihydrochloride)', 'Copanlisib dihydrochloride', 'Copanlisib hydrochloride', 'copanlisib HCl', 'BAY 80-6946 dihydrochloride', 'BAY-80-6946 dihydrochloride', 'Copanlisib hydrochloride [USAN]', 'Copanlisib 2HCl', 'UNII-03ZI7RZ52O', '03ZI7RZ52O', 'BAY 84-1236', 'BAY-84-1236', '5-Pyrimidinecarboxamide, 2-amino-N-(2,3-dihydro-7-methoxy-8-(3-(4-morpholinyl)propoxy)imidazo(1,2-C)quinazolin-5-yl)-, hydrochloride (1:2)', 'COPANLISIB HCI', '2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyrimidine-5-carboxamide;dihydrochloride', 'Copanlisib hydrochloride (USAN)', '2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide dihydrochloride', '5-Pyrimidinecarboxamide, 2-amino-N-[2,3-dihydro-7-methoxy-8-[3-(4-morpholinyl)propoxy]imidazo[1,2-c]quinazolin-5-yl]-, hydrochloride (1:2);5-Pyrimidinecarboxamide, 2-amino-N-[2,3-dihydro-7-methoxy-8-[3-(4-morpholinyl)propoxy]imidazo[1,2-c]quinazolin-5-yl]-, hydrochloride (1:2)', 'CHEMBL3545068', 'SCHEMBL12971151', 'CHEBI:173081', 'DTXSID301027642', 'BCP19774', 'COPANLISIB HYDROCHLORIDE [MI]', 'HY-15346A', 'COPANLISIB HYDROCHLORIDE [WHO-DD]', 'COPANLISIB HYDROCHLORIDE ANHYDROUS', 'MS-30106', 'Copanlisib dihydrochloride (BAY 80-6946)', 'CS-0030910', 'COPANLISIB DIHYDROCHLORIDE [ORANGE BOOK]', 'D10797', 'Q27247597', 'BAY 80-6946 dihydrochlorideBAY 80-6946 dihydrochloride', 'BAY 80-6946 (dihydrochloride)', 'Copanlisib', 'Copanlisib (dihydrochloride)', '1402152-13-9']	480.223351	-0.5844799999999954	positive	mcebio	pluskal_mce_1D3_K8_id
CQOVPNPJLQNMDC-ZETCQYMHSA-N	CQOVPNPJLQNMDC	NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O	NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	L-Carnosine	['L-Carnosine', 'Carnosine', '305-84-0', 'beta-Alanyl-L-histidine', 'Ignotine', 'Karnozin', 'Karnozzn', 'L-Histidine, beta-alanyl-', '(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid', 'L-Ignotine', 'N-2-M', 'Polaprezinc', '(3-aminopropanoyl)-L-histidine', 'CHEBI:15727', 'Nalpha-(beta-alanyl)-L-histidine', '.beta.-Alanyl-L-histidine', 'NSC 524045', 'BRN 0087671', '8HO6PVN24W', 'beta-Alanylhistidine', 'MFCD00005207', '(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid', 'Z 103', 'Z-103', 'N-beta-alanyl-L-histidine', '(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid', '1370422-07-3', 'UNII-8HO6PVN24W', 'L-Histidine, N-.beta.-alanyl-', 'Sevitin', 'betaAla-His', 'b-Alanylhistidine', 'NSC-524045', 'beta-Ala-His-OH', 'B-Ala-his-oh', 'EINECS 206-169-9', 'b-Alanyl-L-histidine', 'beta-alanyl-l-histidin', '.beta.-Alanylhistidine', 'Spectrum_001178', 'N-b-alanyl-L-Histidine', 'SpecPlus_000374', 'CARNOSINE [MI]', 'CARNOSINE [INCI]', 'Spectrum2_000454', 'Spectrum3_001212', 'Spectrum4_001673', 'Spectrum5_000605', 'CARNOSINE [VANDF]', '3-aminopropionyl-histidine', 'bmse000246', 'bmse001002', 'C00386', 'CARNOSINE [WHO-DD]', 'N-(b-Alanyl)-L-histidine', 'SCHEMBL33769', 'BSPBio_002624', 'KBioGR_002225', 'KBioSS_001658', '4-25-00-04381 (Beilstein Handbook Reference)', 'DivK1c_006470', 'SPECTRUM1500944', 'N-(3-Aminopropanoyl)histidine', 'SPBio_000528', 'CHEMBL242948', 'GTPL4559', 'SCHEMBL25425775', 'KBio1_001414', 'KBio2_001658', 'KBio2_004226', 'KBio2_006794', 'KBio3_002124', 'DTXSID80879594', 'L-Carnosine, ~99%, crystalline', '(2S)-2-(3-aminopropanoylamino)-3-imidazol-4-ylpropanoic acid', '(S)-2-(3-Aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid', 'TNP00340', 'N(alpha)-(beta-alanyl)-L-histidine', 'BDBM50485554', 'CCG-38696', 'AKOS010421481', 'AKOS015963345', 'CS-W014210', 'DB11695', 'HY-W013494', 'SDCCGMLS-0066726.P001', 'NCGC00017390-01', 'NCGC00017390-02', 'NCGC00142487-01', 'AC-17084', 'AC-19690', 'AC-31940', 'AS-12570', 'A0222', 'L-Carnosine, Vetec(TM) reagent grade, 98%', 'S5226', 'EN300-302338', 'H11980', 'Q413822', 'SR-05000002473', 'SR-05000002473-1', '(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid', '(S)-2-(3-aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid', '8V0', 'STL466172', 'L-Carnosine', 'L-Carnosine', '305-84-0']	226.10659	-1.1843099999999989	negative	mcebio	pluskal_mce_1D3_K8_id
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N	WBXPDJSOTKVWSJ	Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)[nH]1	Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1	150399-23-8	['150399-23-8', 'Pemetrexed (disodium)', 'LY-231514', 'Pemetrexed (Alimta)', 'see P219550', 'Pemetrexed Disodium (Discontinued)', 'HY-10820A', 'CS-1298', 'BCP0726000277', 'AB01274737-01', 'LY231514 (disodium)', '150399-23-8', 'Pemetrexed (disodium)', '150399-23-8']	427.149183	0.5931299999999993	positive	mcebio	pluskal_mce_1D3_K8_id
KQXKVJAGOJTNJS-HNNXBMFYSA-N	KQXKVJAGOJTNJS	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	penbutolol	"['penbutolol', '38363-40-5', '(-)-Penbutolol', 'Betapressin', 'Levatol', '(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol', 'Penbutolol (INN)', 'CHEBI:7954', 'Hoe-893d', 'Levopenbutol', 'l-Penbutolol', '78W62V43DY', 'S(-)-Penbutolol', 'Penbutololum', '1-(tert-Butylamino)-3-(o-cyclopentylphenoxy)propan-2-ol', 'PENBUTOLOL [INN]', 'Penbutolol [INN:BAN]', 'Penbutololum [INN-Latin]', '(S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol', 'tert-butyl[(2S)-3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine', 'HOE 893', '(s)-penbutolol', 'Racemic Penbutolol', 'CCRIS 2855', '38363-32-5', 'EINECS 253-074-3', 'BRN 4484348', '(S)-Penbutolol;(-)-Isopenbutolol', 'UNII-78W62V43DY', '2-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-', 'PENBUTOLOL [MI]', 'PENBUTOLOL [VANDF]', 'CHEMBL1290', 'PENBUTOLOL [WHO-DD]', 'SCHEMBL41408', 'CHEMBL87418', 'GTPL7263', 'DTXSID8023428', '2-PROPANOL, 1-(2-CYCLOPENTYLPHENOXY)-3-((1,1-DIMETHYLETHYL)AMINO)-, (2S)-', 'KQXKVJAGOJTNJS-HNNXBMFYSA-N', 'BDBM50470808', 'PDSP1_000056', 'PDSP2_000056', '2-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-, (S)-', 'AKOS040734176', 'DB01359', 'NCGC00247768-01', 'HY-116790', 'CS-0066523', 'NS00098889', '(S)-Penbutolol 100 microg/mL in Acetonitrile', 'C07416', 'D08074', 'AB01563096_01', 'EN300-18563032', 'Q944244', ""(-)-1-TERT-BUTYLAMINO-2-HYDROXY-3-(2'-CYCLOPENTYLPHENOXY)PROPANE"", 'Penbutolol (sulfate)', '(-)-Terbuclomine', 'PENBUTOLOL SULFATE (200 MG)', 'Hoe-39893d', 'SCHEMBL41409', 'CHEMBL1200363', 'Pharmakon1600-01505567', 'NSC760043', 'CCG-213484', 'penbutolol', 'Penbutolol (sulfate)', '38363-32-5']"	291.219829	2.954880000000001	positive	mcebio	pluskal_mce_1D3_K8_id
CUHVIMMYOGQXCV-NSHDSACASA-N	CUHVIMMYOGQXCV	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1	DEXMEDETOMIDINE	['DEXMEDETOMIDINE', '113775-47-6', 'Dexmedetomidinum', 'MPV 1440', '4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', '5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', 'Dexmedetomidina', '(+)-4-((S)-alpha,2,3-Trimethylbenzyl)imidazole', 'MPV-1440', 'Medetomidine, (s)-', '(S)-5-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole', 'Precedex (TN)', 'CHEMBL778', '67VB76HONO', 'CHEBI:4466', '113775-47-6 (free base)', '(S)-4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole', '1H-Imidazole, 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-', '4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole', '(S)-4-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole', 'UNII-67VB76HONO', 'Dexmedetomidine (USAN/INN)', 'Dexmedetomidinum [INN-Latin]', 'Dexmedetomidina [INN-Spanish]', 'MFCD00880557', 'Dexmedetomidine [USAN:INN:BAN]', 'Dexdor (TN)', '1H-Imidazole, 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-', 'Tocris-2023', 'NCGC00025347-01', 'DEXMEDETOMIDINE [MI]', 'SCHEMBL26433', 'DEXMEDETOMIDINE [INN]', 'GTPL521', 'DEXMEDETOMIDINE [USAN]', 'DEXMEDETOMIDINE [VANDF]', '(+)-(S)-4-[1-(2,3-dimethylphenyl) ethyl]-1H -imidazole monohydrochloride', 'DEXMEDETOMIDINE [WHO-DD]', 'DexmedetomidineHclC13H16N2.Hcl', 'DTXSID10873388', 'TPU 006', 'CUHVIMMYOGQXCV-NSHDSACASA-N', 'HMS3885M07', 'DEXMEDETOMIDINE [GREEN BOOK]', 'BDBM50085683', 's3075', 'AKOS025149503', 'AKOS026750524', 'CCG-266586', 'DB00633', 'Igalmi (dexmedetomidine sublingual film)', 'NCGC00371080-02', 'NCGC00371080-09', 'AS-68685', 'HY-12719', 'CS-0012295', 'NS00069904', 'SW219607-1', 'C07450', 'D00514', 'EN300-127736', 'AB01566872_01', 'AB01566872_02', 'Q412133', '4-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazol', '4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-3H-imidazole', '4-[(s)-1-(2,3-dimethyl-phenyl)-ethyl]-1h-imidazole', '(+)-4-((S)-.ALPHA.,2,3-TRIMETHYLBENZYL)IMIDAZOLE', '145108-58-3', 'Dexmedetomidine (hydrochloride)', 'Dexmedetomidine hydrochloride', 'Dexmedetomidine HCL', 'Precedex', 'Dexdomitor', 'Dexdor', 'Sileo', 'Cepedex', 'Sedadex', '(S)-5-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride', 'IGALMI', '(+)-Medetomidine hydrochloride', 'Dexmedetomidine HCl (Precedex)', 'Dexmedetomidine hydrochloride [USAN]', '4-((S)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride', 'd-Medetomidine hydrochloride', 'CHEBI:31472', '1018WH7F9I', '4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride', '(S)-4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride', '5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;hydrochloride', '145108-58-3 (HCl)', '1H-Imidazole, 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-, monohydrochloride', '1H-Imidazole, 4-(1-(2,3-dimethylphenyl)ethyl)-, monohydrochloride, (S)-', '1H-Imidazole, 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-, hydrochloride (1:1)', '(S)-Medetomidine hydrochloride', 'Primadex', '4-[(S)-alpha,2,3-Trimethylbenzyl]imidazole monohydrochloride', 'UNII-1018WH7F9I', '(S)-4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole Hydrochloride', '4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;hydrochloride', 'dexmedetomidineHCL', 'C13H16N2.HCl', 'MLS006011569', 'SCHEMBL406837', 'CHEMBL2106195', 'DTXSID40873215', 'DEXMEDETOMIDINE HCL [VANDF]', '(S)-4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride;Dexmedetomidine hydrochloride', 'ACT04745', '5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride', 'AC-310', 'HB2686', 'HY-17034A', 'MFCD22683223', 's2090', 'AKOS024457275', 'AKOS025402024', 'BCP9000600', 'CCG-266849', 'Dexmedetomidine hydrochloride (JAN/USP)', 'AS-12485', 'DEXMEDETOMIDINE HYDROCHLORIDE [MI]', 'SMR004703327', 'BCP0726000002', 'DEXMEDETOMIDINE HYDROCHLORIDE [JAN]', 'AM20080946', 'D5062', 'DEXMEDETOMIDINE HYDROCHLORIDE [MART.]', 'SW219607-2', '4-((S)-a,2,3-trimethylbenzyl)imidazole HCl', 'DEXMEDETOMIDINE HYDROCHLORIDE [USP-RS]', 'DEXMEDETOMIDINE HYDROCHLORIDE [WHO-DD]', 'D01205', 'DEXMEDETOMIDINE HYDROCHLORIDE [EMA EPAR]', 'EN300-127764', 'A808325', 'DEXMEDETOMIDINE HYDROCHLORIDE [GREEN BOOK]', 'DEXMEDETOMIDINE HYDROCHLORIDE [ORANGE BOOK]', 'DEXMEDETOMIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'Q-100166', 'Q27114321', 'Z1617901127', 'DEXMEDETOMIDINE HYDROCHLORIDE (EMA EPAR: VETERINARY)', '(+)-Medetomidine hydrochloride;(S)-Medetomidine hydrochloride', '(S)-4-(alpha,2,3-Trimethybenzyl)-1H-imidazole Hydrochloride', '(S)-5-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazolehydrochloride', '(+)-Medetomidine (hydrochloride); (S)-Medetomidine (hydrochloride)', 'DEXMEDETOMIDINE', 'Dexmedetomidine (hydrochloride)', '145108-58-3']	200.131349	2.959500000000001	positive	mcebio	pluskal_mce_1D3_K8_id
UGJMXCAKCUNAIE-UHFFFAOYSA-N	UGJMXCAKCUNAIE	NCC1(CC(=O)O)CCCCC1	NCC1(CC(=O)O)CCCCC1	gabapentin	['gabapentin', '60142-96-3', 'Neurontin', 'Gabapentine', '1-(Aminomethyl)cyclohexaneacetic acid', 'Aclonium', 'Gabapetin', 'Gabapentinum', '2-[1-(aminomethyl)cyclohexyl]acetic acid', 'Gabapentino', 'Fanatrex', 'Gralise', 'Serada', 'Cyclohexaneacetic acid, 1-(aminomethyl)-', 'gabapentina', 'Vultin', 'Goe-3450', '2-(1-(aminomethyl)cyclohexyl)acetic acid', '(1-Aminomethyl-cyclohexyl)-acetic acid', 'Go 3450', '[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID', 'CI-945', 'Gabapentine [INN-French]', 'Gabapentinum [INN-Latin]', 'Neuontin', 'Sefelsa', 'Gabapentino [INN-Spanish]', 'DM-1796', 'GOE 2450', 'GOE 3450', 'CI 945', 'Therapentin-90', 'CCRIS 7210', '1-(Aminomethyl)-cyclohexaneacetic acid', 'DM-5689', 'HSDB 7364', 'Gabapentin-D10', 'EINECS 262-076-3', 'UNII-6CW7F3G59X', 'Gabarone', 'NSC-742194', 'BRN 2359739', 'CARBATIN', '6CW7F3G59X', 'DTXSID0020074', 'CHEBI:42797', '1126623-20-8', 'CHEMBL940', 'NSC-759254', 'GABAPENTIN; NEURONTIN', 'DTXCID5074', 'Gabapentin [USAN:USP:INN:BAN]', 'Gabapentino [Spanish]', 'NSC 742194', 'NSC 759254', 'NCGC00015466-08', 'Gabapen', 'CAS-60142-96-3', 'Gabapentin GR', 'Gabapentine (INN-French)', 'Gabapentinum (INN-Latin)', 'Gabapentino (INN-Spanish)', 'GABAPENTIN (MART.)', 'GABAPENTIN [MART.]', 'GABAPENTIN (USP-RS)', 'GABAPENTIN [USP-RS]', 'GBN', 'GABAPENTIN (EP IMPURITY)', 'GABAPENTIN [EP IMPURITY]', 'GABAPENTIN (EP MONOGRAPH)', 'GABAPENTIN [EP MONOGRAPH]', 'gabapentinium', 'gabapentin (Neurontin)', 'GABAPENTIN (USP MONOGRAPH)', 'GABAPENTIN [USP MONOGRAPH]', 'Gabapentin (USAN:USP:INN:BAN)', '(1-(aminomethyl)cyclohexyl)acetic acid', 'Neurontin (TN)', '1-(Aminomethyl)cyclohexaneacetate', 'SR-01000000019', 'Neurentin', 'SolutitionKits', 'Gabapentin-ER', 'Novo-Gabapentine', 'Gabapentin, solid', 'GraliseStarter Pack', 'DDS-2003', 'Prestwick_151', '1-(Aminomethyl)cyclohexaneaceticAcid', 'Gralise (TN)', 'MFCD00865286', 'Gabapentinum (Latin)', 'Tocris-0806', 'GABAPENTIN [MI]', 'Lopac-G-154', 'Gaba 300-EZS', 'GABAPENTIN [INN]', 'GABAPENTIN [JAN]', 'Prestwick0_000861', 'Prestwick1_000861', 'Prestwick2_000861', 'Prestwick3_000861', 'GABAPENTIN [HSDB]', 'GABAPENTIN [USAN]', 'G-154', 'GABAPENTIN [VANDF]', 'Gabapentin-d10, 1mg/mL', 'SCHEMBL8343', 'GABAPENTIN [WHO-DD]', 'Lopac0_000582', 'BSPBio_000901', 'Gabapentin (JAN/USP/INN)', 'MLS000069358', 'BIDD:GT0656', 'SPBio_002822', 'BPBio1_000993', 'GTPL5483', 'Gabapentin, 1mg/ml in Methanol', 'GABAPENTIN [ORANGE BOOK]', 'HMS1570N03', 'HMS2089J03', 'HMS2097N03', 'HMS2236O03', 'HMS3261F06', 'HMS3650A20', 'HMS3714N03', '1-aminomethyl cyclohexaneacetic acid', '1-aminomethylcyclohexane acetic acid', 'BCP25698', 'HY-A0057', '(1-Aminomethylcyclohexyl)acetic acid', '1-(aminomethyl)cyclohexanacetic acid', 'Tox21_110157', 'Tox21_500582', 'BDBM50080153', 'NSC742194', 's2133', '1-(aminomethyl)cyclohexyl-acetic Acid', 'AKOS000280865', 'Gabapentin (1.0 mg/mL in Methanol)', 'Tox21_110157_1', '1-Aminomethyl-1cyclohexane-acetic acid', 'AB07485', 'AC-1485', 'CCG-204671', 'CS-1545', 'DB00996', 'KS-1064', 'LP00582', 'SDCCGSBI-0050564.P002', '1-aminomethyl-1-cyclohexane-acetic acid', 'NCGC00015466-01', 'NCGC00015466-02', 'NCGC00015466-03', 'NCGC00015466-04', 'NCGC00015466-05', 'NCGC00015466-06', 'NCGC00015466-07', 'NCGC00015466-09', 'NCGC00015466-11', 'NCGC00015466-27', 'NCGC00016891-01', 'NCGC00021545-02', 'NCGC00021545-04', 'NCGC00021545-05', 'NCGC00261267-01', 'SMR000058311', 'SBI-0206904.P001', 'AE1 - Newer Anti-epileptic drug mixtures 1', 'AM20070538', 'EU-0100582', 'G0318', 'NS00000335', '10B - Known Drug Blood Quantification Sample', 'EN300-52516', '1ST10209D10-1000', 'C07018', 'D00332', 'Gabapentin 100 microg/mL in Acetonitrile:Methanol', 'L000733', 'Q410352', 'SR-01000000019-2', 'SR-01000000019-6', 'SR-01000000019-11', 'Z336079954', 'Gabapentin, European Pharmacopoeia (EP) Reference Standard', 'Gabapentin, United States Pharmacopeia (USP) Reference Standard', 'Gabapentin, Pharmaceutical Secondary Standard; Certified Reference Material', 'C9H17NO2', 'GABAPETINE', 'ACT03340', 'BBL010794', 'STK598009', '1-amino methyl cyclohexane-acetic acid', 'FT-0626586', 'FT-0668920', '60142-95-2', 'Gabapentin (hydrochloride)', 'Gabapentin Hydrochloride', 'Gabapentin HCl', '1-(Aminomethyl)cyclohexaneacetic acid HCl', 'Cyclohexaneacetic acid, 1-(aminomethyl)-, hydrochloride', 'N0PY5N5AFW', '1-(Aminomethyl)cyclohexaneacetic acid hydrochloride', '2-(1-(aminomethyl)cyclohexyl)acetic acid hydrochloride', '60142-95-2 (HCl)', '2-[1-(aminomethyl)cyclohexyl]acetic acid hydrochloride', 'UNII-N0PY5N5AFW', 'Neurontin HCl', 'EINECS 262-075-8', 'EC 262-075-8', 'SCHEMBL26730', '2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrochloride', 'CHEMBL542620', 'HY-A0057A', 'DTXSID80208880', 's1338', 'AKOS005217015', 'CCG-266634', 'CS-1636', 'AS-69871', 'DS-000269', 'A12679', '(1-aminomethyl)-cyclohexaneacetic acid hydrochloride', '1-(aminomethyl)-cyclohexaneacetic acid hydrochloride', '1-aminomethyl-1-cyclohexaneacetic acid hydrochloride', '1aminomethyl-1-cyclohexane-acetic acid hydrochloride', '1-(Aminomethyl)-cyclohexane-acetic acid hydrochloride', '1-aminomethyl-1-cyclohexane-acetic acid hydrochloride', 'Q27284357', 'F2173-0541', 'CYCLOHEXANEACETIC ACID, 1-(AMINOMETHYL)-, HYDROCHLORIDE (1:1)', 'gabapentin', 'Gabapentin (hydrochloride)', '60142-95-2']	171.125929	1.3702999999999994	positive	mcebio	pluskal_mce_1D3_K8_id
FASDKYOPVNHBLU-ZETCQYMHSA-N	FASDKYOPVNHBLU	CCCNC1CCc2c(C1)sc(N)n2	CCCN[C@H]1CCc2c(C1)sc(N)n2	pramipexole	"['pramipexole', '104632-26-0', '(-)-Pramipexole', 'Pramipexol', 'Mirapexin', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine', '(S)-Pramipexole', 'Sifrol', 'Pramipexolum', 'SUD919CL2Y', 'Mirapex', 'U-98528E', 'Oprymea', 'Pramipexolum [Latin]', 'SND 919', '(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole', '(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'SUD 919CL2Y', 'SUD-919CL2Y', 'UNII-83619PEU5T', 'CHEBI:8356', 'SND-919', 'DTXSID6023496', '83619PEU5T', 'NSC-760426', 'PRAMIPEXOLE HCl', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-', 'CHEMBL301265', 'DTXCID203496', 'HSDB 8253', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (S)-', 'EC 600-593-1', '(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'Pramipexolum (Latin)', 'NSC 760426', 'PRAMIPEXOLE HYDROCHLORIDE', 'NCGC00167441-01', '(s)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole', 'Pramipexol [Spanish]', 'SND-919CL2Y', '556801-24-2', 'SMR000449298', 'CAS-104632-26-0', 'SR-01000763219', 'Pramipexole (USAN/INN)', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine', '2-amino-4,5,6,7-tetrahydro-6-propylaminobenzothiazole', 'Pramipexole [USAN:INN:BAN]', 'MFCD00869076', '(-) Pramipexole', 'Pramipexole (Mirapex)', 'Spectrum_001838', '111GE001', 'SpecPlus_000820', 'PRAMIPEXOLE [MI]', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6S)-', 'Spectrum5_001453', 'PRAMIPEXOLE [INN]', 'PRAMIPEXOLE [USAN]', 'PRAMIPEXOLE [VANDF]', 'SCHEMBL35376', 'GTPL953', 'KBioSS_002343', 'PRAMIPEXOLE [WHO-DD]', 'MLS000758250', 'MLS001423952', 'BIDD:GT0250', 'DivK1c_006916', 'KBio1_001860', 'KBio2_002340', 'KBio2_004908', 'KBio2_007476', '4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', 'CTC-501', 'N04BC05', 'FASDKYOPVNHBLU-ZETCQYMHSA-N', '(s)-4,5,6,7-tetrahydro-n6-propyl-2,6-benzothiazolediamine', 'HMS2051A21', 'HMS2090C15', 'HMS2232B03', 'HMS3884L19', '(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole', 'AMY10837', 'HY-B0410', 'Tox21_112445', 'BDBM50116766', 'CX1349', 's2460', 'AKOS016843188', 'Tox21_112445_1', 'CCG-100823', 'DB00413', 'NC00073', 'NCGC00167441-02', 'NCGC00167441-03', 'NCGC00167441-10', 'DS-14807', 'NS00098767', 'P2879', 'SW197453-4', 'D05575', 'EN300-150086', 'AB00053772-12', 'AB00053772-13', 'AB00053772_14', 'AB00053772_16', 'A801025', 'A901248', 'Q421304', 'J-001211', 'SR-01000763219-5', 'SR-01000763219-6', '(6S)-4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', ""(6S)-N'-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine"", '(s)-(-)-2-amino-6-n-propylamino-4,5,6,7-tetrahydrobenzothiazole', '(S)-N 6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', ""N'-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine; (S)-2-Amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine"", 'DB-038042', '104632-25-9', 'Pramipexole (dihydrochloride)', 'Pramipexole dihydrochloride', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine dihydrochloride', 'Mirapex ER', '(S)-Pramipexole Dihydrochloride', 'pramipexole hydrochloride anhydrous', '4R2HD0M28N', 'CHEBI:51148', 'BI-Sifrol', 'Pramipexole dihydrochloride [USAN]', '(S)-2-amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole dihydrochloride', '(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride', '(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride', 'hydron;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dichloride', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]-thiazole-2,6-diamine dihydrochloride', 'Pramipexole Dihydrochloride Anhydrous', 'UNII-4R2HD0M28N', 'Mirapex LA', 'PRAMIPEXOLE 2HCL', 'SCHEMBL42113', 'C10H17N3S.2HCl', 'SND-919Y', 'CHEMBL3143955', 'DTXSID90146623', 'AMY13638', 'FD7210', 'HB1933', 'MFCD00876894', 's5066', 'AKOS005145770', 'AKOS015844953', 'AC-1040', 'CCG-220987', 'CCG-222342', 'CS-0890', 'GS-3583', 'KS-5081', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (6S)-', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (S)-', '112GI018', 'ANHYDROUS PRAMIPEXOLE HYDROCHLORIDE', 'HY-17355', 'PRAMIPEXOLE DIHYDROCHLORIDE [WHO-DD]', 'P2073', 'EN300-18567956', 'PRAMIPEXOLE DIHYDROCHLORIDE ANHYDROUS [MI]', 'J-001210', 'J-524051', 'Pramipexole dihydrochloride, >98% (HPLC), powder', 'Q27122451', '(S)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine 2HCl', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine Dihydrochloride', '(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride', '(S)-2-Amino-4,5,6,7-tetrahydro-6-(p ropylamino)benzothiazole dihydrochloride', '2,6-BENZOTHIAZOLEDIAMINE, 4,5,6,7-TETRAHYDRO-N6-PROPYL-, HYDROCHLORIDE (1:2), (6S)-', 'pramipexole', 'Pramipexole (dihydrochloride)', '104632-25-9']"	211.114319	1.09217	missing	mcebio	pluskal_mce_1D3_K8_id
ZDXPYRJPNDTMRX-UHFFFAOYSA-N	ZDXPYRJPNDTMRX	NC(=O)CCC(N)C(=O)O	NC(=O)CCC(N)C(=O)O	DL-Glutamine	['DL-Glutamine', '585-21-7', '6899-04-3', '2,5-diamino-5-oxopentanoic acid', 'glutamin', 'H-DL-Gln-OH', 'Glutamine, DL-', '2-amino-4-carbamoylbutanoic acid', '.gamma.-Glutamine', 'L-GLUTAMINE (alpha-15N)', 'NSC27421', 'NSC-97925', '5L555N1902', 'glutamina', '(+/-)-Glutamine;DL-Gl', 'gamma-Glutamine', 'Hgln', 'd(-)-glutamine', 'Glutaminsaeure-5-amid', 'Glutamine DL-form', 'GLUTAMINE,L-', 'glutamic acid gamma-amide', 'SR-01000075451', 'L-Glutamic acid .gamma.-amide', 'CHEBI:28300', 'DL Glutamine', '2-Amino-4-carbamoylbutyric acid', '(+-)-Glutamine', 'DL-Gl', '()-Glutamine;DL-Gl', 'DL-GLN', 'SCHEMBL7452', '(+/-)-GLUTAMINE', 'NCIOpen2_001762', 'D(-)-Glutamic acid-5-amide', 'GLUTAMINE DL-FORM [MI]', 'DTXSID1044304', '2-amino-4-carbamoyl-butyric acid', 'UNII-5L555N1902', 'HY-B1346', 'NSC97925', 'EINECS 230-006-0', 'MFCD00065103', 'NSC 97925', 's3963', 'AKOS000120990', 'AKOS016368274', 'CCG-266175', 'CS-4898', '( inverted exclamation markA)-Glutamine', 'AC-24108', 'DS-14402', 'Pentanoic acid,5-diamino-5-oxo-, (S)-', 'SY020875', 'AI3-32686', 'AM20100425', 'G0062', 'NS00006419', 'NS00096392', 'EN300-21443', 'A20658', 'A20672', 'C00303', 'A915570', 'L000914', 'Q-101652', 'SR-01000075451-1', 'SR-01000075451-4', 'SR-01000075451-5', 'Q27103623', 'Z104497332', 'D3B73117-6905-4CF4-AC3E-565B11432FFA', '2,5-Diamino-5-oxpentanoicacid;5-diamino-5-oxo-(s)-pentanoicaci;Cebrogen;Glumin;Glutamic acid 5-amide', 'D(-)-Glutamic acid-5-amide;D-2-Aminoglutaramic acid;h-d-gln-oh;(R)-2-Amino-4-carbamoyl-butyric acid', '159663-16-8', 'MFCD00065607', 'Pomalidomide Impurity 4', 'ACT03133', 'STL281858', 'DB-053215', 'DB-053421', 'FT-0624572', 'FT-0627836', 'FT-0632444', 'FT-0669005', 'FT-0669006', 'FT-0695020', '(±)-Glutamine; DL-Gl', 'DL-Glutamine', 'DL-Glutamine', '6899-04-3']	146.069142	-1.3361999999999998	missing	mcebio	pluskal_mce_1D3_K9_id
XXSMGPRMXLTPCZ-UHFFFAOYSA-N	XXSMGPRMXLTPCZ	CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	hydroxychloroquine	['hydroxychloroquine', '118-42-3', 'Plaquenil', 'Oxichloroquine', 'Oxychlorochin', 'Oxychloroquine', 'Oxichlorochinum', 'Polirreumin', 'Hidroxicloroquina', 'Hydroxychloroquinum', 'oxichlorochine', 'Idrossiclorochina', 'WIN 1258', '2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol', 'Hidroxicloroquina [INN-Spanish]', 'Hydroxychloroquinum [INN-Latin]', '2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol', 'CHEBI:5801', 'Dolquine', '7-Chloro-4-(4-(ethyl(2-hydroxyethyl)amino)-1-methylbutylamino)quinoline', 'UNII-4QWG6N8QKH', '4QWG6N8QKH', 'EINECS 204-249-8', '2-(N-(4-(7-Chlor-4-chinolylamino)-4-methylbutyl)ethylamino)ethanol', '7-Chloro-4-(4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino)quinoline', 'BRN 0253894', '2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol', '7-Chloro-4-(5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl)aminoquinoline', '(+-)-hydroxychloroquine', 'Hydroxychloroquine (INN)', 'HCQ', '2-[{4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino]ethanol', 'Ethanol, 2-((4-((7-chloro-4-quinolinyl)amino)pentyl)ethylamino)-', 'DTXSID8023135', 'Z0188', 'Hydroxychlorochin', '2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol', 'Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-', '5-22-10-00280 (Beilstein Handbook Reference)', 'MFCD00242707', 'Idrossiclorochina [DCIT]', 'NSC4375', 'Ethanol, 2-((4-((7-chloro-4-quinolyl)amino)pentyl)ethylamino)-', 'HYDROXYCHLOROQUINE [INN]', 'Hidroxicloroquina (INN-Spanish)', 'Hydroxychloroquinum (INN-Latin)', 'Hydroxychloroquine [INN:BAN]', '2-[[4-[(7-chloroquinolin-4-yl)amino]pentyl](ethyl)amino]ethanol', '2-{N-[4-(7-Chloro-4-quinolylamino)pentyl]-N-ethylamino}ethanol', '(+/-)-2-((4-((7-CHLORO-4-QUINOLYL)AMINO)PENTYL)ETHYLAMINO)ETHANOL', '7-chloro-4-[4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino]quinoline', '7-chloro-4-[5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline', 'ETHANOL, 2-((4-((7-CHLORO-4-QUINOLINYL)AMINO)PENTYL)ETHYL)AMINO-, (+/-)-', 'Polirreumin (TN)', 'NCGC00159483-02', 'idroxiclorochina', 'Ethanol, 2-[[4-[(7-chloro-4-quinolyl)amino]pentyl]ethylamino]-', '2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethan-1-ol', 'R-Hydroxychloroquine?', 'Ercoquin (Salt/Mix)', 'Spectrum2_001238', 'Spectrum5_001697', '(+/-)-hydroxychloroquine', 'SCHEMBL8170', 'CHEMBL1535', '(.+/-.)-Hydroxychloroquine', 'DivK1c_000942', 'SPBio_001116', 'HYDROXYCHLOROQUINE [MI]', 'DTXCID403135', 'GTPL7198', 'HMS502P04', 'KBio1_000942', 'HYDROXYCHLOROQUINE [VANDF]', 'P01BA02', 'Win 1258-2', 'HYDROXY CHLOROQUINE SULFATE', 'NINDS_000942', '2-[4-[(7-chloro-4-quinolyl)amino]pentyl-ethyl-amino]ethanol', 'HYDROXYCHLOROQUINE [WHO-DD]', '2-[[4-[(7-Chloro-4-quinolyl)amino]pentyl](ethyl)amino]ethanol', 'BCP30197', '2-({4-[(7-chloro(4-quinolyl))amino]pentyl}ethylamino)ethan-1-ol', 'BDBM50467780', 'AKOS015997886', 'AT13123', 'CCG-208059', 'DB01611', 'DT-0016', 'HY-W031727', 'SB73036', 'IDI1_000942', 'NCGC00159483-03', 'NCGC00159483-06', 'SY270913', 'SBI-0052759.P002', 'CS-0075751', 'FT-0627143', 'FT-0669455', 'FT-0669456', 'NS00001228', 'C07043', 'D08050', 'EN300-122642', 'AB00053257_02', 'Q421094', 'BRD-A99117172-065-01-6', 'BRD-A99117172-065-02-4', 'F2173-0553', '2-((4-(7-chloroquinolin-4-ylamino)pentyl)(ethyl)amino)ethanol', '2-[(4-[(7-Chloro-4-quinolinyl)amino]pentyl)(ethyl)amino]ethanol #', '7-chloro-4-[4-[ethyl(2-hydroxyethyl)amino]1-methylbutylamino]-quinoline', '7-chloro-4-[4-[ethyl(2-hydroxyethyl)amino]1-methylbutylamino]quinoline', '7-Chloro-4-(4-(N-ethyl-N-.beta.-hydroxyethylamino)-1-methylbutylamino)quinoline', 'Oxichloroquine;Oxychlorochin;2-[[4-[(7-Chloroquinolin-4-yl)amino]pentyl](ethyl)amino]ethanol', 'R-Hydroxychloroquine', 'Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-, sulfate (1:1)', 'HYDROXY CHLOROQUINE', 'ALBB-022466', 'STL429829', '747-36-4', 'Hydroxychloroquine sulfate', 'Hydroxychloroquine sulphate', 'Ercoquin', '2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol sulfate', 'Quensyl', 'Oxiklorin', 'TCMDC-123987', 'HCQ sulfate', 'Plaquenil sulfate', 'NSC 4375', 'Hydroxychloroquine (sulfate)', 'Oxichlorochine Sulfate', 'NSC-4375', '8Q2869CNVH', 'DTXSID1047811', '2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;sulfuric acid', '2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol; sulfuric acid', 'Plaquinol', 'Toremonil', '2-((4-((7-chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethan-1-ol sulfate', 'N4-(7-Chloro-4-quinolyl)-N1-ethyl-N1-(2-hydroxyethyl)-1,4-pentanediamine Sulfate', 'DTXCID9027788', '2-((4-(7-chloroquinolin-4-ylamino)pentyl)(ethyl)amino)ethanol sulfate', '2-((4-((7-Chloroquinolin-4-yl)amino)-pentyl)(ethyl)amino)ethanol sulfate', 'C18H28ClN3O5S', 'CAS-747-36-4', 'Hydroxychloroquine sulfate [USP]', 'Ethanol, 2-((4-((7-chloro-4-quinolinyl)amino)pentyl)ethylamino)-, sulfate (1:1)', 'SR-05000001881', 'EINECS 212-019-3', 'UNII-8Q2869CNVH', 'Quinoric', 'AI3-52706', 'Plaquenil (TN)', 'Ethanol, monosulfate', 'MFCD00078203', 'Hydroxychlorquine sulfate', '2-((4-((7-Chloro-4-quinolinyl)amino)pentyl)ethylamino)ethanol sulfate (1:1) (salt)', '2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol sulfate (1:1) (salt)', 'CHEMBL1690', 'Ethanol, 2-((4-((7-chloro-4-quinolyl)amino)pentyl)ethylamino)-, sulfate (1:1) (salt)', 'SCHEMBL41114', 'SPECTRUM1503978', '747-36-4 (sulfate)', 'Hydroxychloroquine Sulfate ,(S)', 'Hydroxychloroquine sulfate- Bio-X', 'Ethanol, sulfate (1:1) (salt)', 'HMS1922O12', 'HMS2093O05', 'HMS3713J22', 'Pharmakon1600-01503978', 'BCP12823', 'HY-B1370', 'Tox21_111707', 'BDBM50247975', 'CCG-39154', 'NSC758663', 's4430', 'Hydroxychloroquine sulfate (JAN/USP)', 'AKOS015897337', 'Tox21_111707_1', 'CS-8017', 'HYDROXYCHLOROQUINE SULFATE [MI]', 'KS-5311', 'NSC-758663', 'SB19140', '(+-)-2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol sulfate (1:1) (salt)', '7-Chloro-4-[4-[N-ethyl-N-(2-hydroxyethyl)amino]-1-methylbutylamino]quinoline Sulfate', 'HYDROXYCHLOROQUINE SULFATE [JAN]', 'NCGC00095090-01', 'NCGC00095090-02', 'NCGC00159483-04', 'BH164525', 'Ethanol, 2-((4-((7-chloro-4-quinolinyl)amino)pentyl)ethyl)amino-, (+-)-, sulfate (1:1) salt', 'HYDROXYCHLOROQUINE SULFATE [MART.]', 'HYDROXYCHLOROQUINE SULFATE [VANDF]', 'HYDROXYCHLOROQUINE SULFATE [USP-RS]', 'HYDROXYCHLOROQUINE SULFATE [WHO-DD]', 'DB-055904', 'FT-0603511', 'FT-0669460', 'H1306', 'Hydroxycloroquine sulfate, analytical standard', 'D02114', 'EN300-122765', 'H10433', 'HYDROXYCHLOROQUINE SULFATE [ORANGE BOOK]', 'HYDROXYCHLOROQUINE SULFATE [EP MONOGRAPH]', 'A838213', 'HYDROXYCHLOROQUINE SULFATE [USP MONOGRAPH]', 'Hydroxychloroquine sulfate, >=98% (HPLC), powder', 'SR-05000001881-1', 'SR-05000001881-2', 'W-104413', 'Q27270879', 'Hydroxychloroquine Sulphate 1.0 mg/ml in Methanol (as free base)', '2-[[4-[(7-Chloro-4-quinolinyl)amino]pentyl]ethylamino]ethanol sulfate', 'Hydroxychloroquine Sulfate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Hydroxychloroquine sulfate, United States Pharmacopeia (USP) Reference Standard', '(+/-)-2-((4-((7-CHLORO-4-QUINOLYL)AMINO)PENTYL)ETHYLAMINO)ETHANOL SULFATE (1:1) (SALT)', '(+/-)-2-((4-((7-CHLORO-4-QUINOLYL)AMINO)PENTYL)ETHYLAMINO)ETHANOL SULPHATE (1:1) (SALT)', '14480-75-2', 'ETHANOL, 2-((4-((7-CHLORO-4-QUINOLINYL)AMINO)PENTYL)ETHYL)AMINO-, (+/-)-, SULFATE (1:1) SALT', 'ETHANOL, 2-((4-((7-CHLORO-4-QUINOLINYL)AMINO)PENTYL)ETHYL)AMINO-, (+/-)-, SULPHATE (1:1) SALT', 'hydroxychloroquine', 'Hydroxychloroquine sulfate', '747-36-4']	335.17644	2.9739700000000004	both	mcebio	pluskal_mce_1D3_K9_id
XSIOKTWDEOJMGG-UHFFFAOYSA-O	XSIOKTWDEOJMGG	C[n+]1c2cc(N)ccc2cc2ccc(N)cc21	C[n+]1c2cc(N)ccc2cc2ccc(N)cc21	3,6-Diamino-10-methylacridinium	['3,6-Diamino-10-methylacridinium', '837-73-0', 'acriflavinium', '10-methylacridin-10-ium-3,6-diamine', '3,6-Diamino-10-methylacridine', 'Acriflavon', 'Xanthacridine', 'Flavine', 'Panflavin', 'ACRIDINIUM, 3,6-DIAMINO-10-METHYL-', 'CHEBI:60585', '3,6-DIAMINO-10-METHYLACRIDIN-10-IUM', 'AB00053810_11', 'MLS002207307', 'NSC2755', 'SMR001306812', 'BRN 3553796', 'Spectrum_000752', 'Spectrum2_000066', 'Spectrum3_000598', 'Spectrum4_000385', 'Spectrum5_001306', 'cid_2016', 'BSPBio_002076', 'KBioGR_000909', 'KBioSS_001232', '5-22-11-00323 (Beilstein Handbook Reference)', 'DivK1c_000244', 'SCHEMBL278580', 'SPBio_000251', 'J276XBF77Z', 'CHEMBL1184529', 'KBio1_000244', 'KBio2_001232', 'KBio2_003800', 'KBio2_006368', 'KBio3_001576', 'XSIOKTWDEOJMGG-UHFFFAOYSA-', 'DTXSID30232534', 'cid_15558347', 'NINDS_000244', 'BDBM114204', 'BDBM200233', 'IDI1_000244', 'NCGC00178831-01', '10-methyl-3,6-diaminoacridinium chloride', 'SBI-0051559.P002', 'NS00001782', '10-methylacridin-10-ium-3,6-diamine chloride', 'Q27128060', '(6-amino-10-methyl-acridin-10-ium-3-yl)amine;chloride;hydrochloride', 'InChI=1/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1', '8048-52-0', 'Acriflavine', 'Acriflavin', 'Acriflavine neutral', 'Flavacridine', 'Triphaflavine', '65589-70-0', 'acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;chloride', 'DSSTox_CID_25848', 'DSSTox_RID_81170', 'DSSTox_GSID_45848', 'Acriflavine [NF]', 'Flavacridinum', '3,6-Diamino-10-methylacridinium chloride-3,6-acridinediamine mixt', 'Fungus Cure', 'CAS-69235-50-3', 'MFCD00064307', 'Neutroflavin', 'CCRIS 5428', 'UNII-1T3A50395T', 'Acriflavini Chloridium', 'Flavacridine hydrochloirde', 'Acriflavine, hydrochloride', 'Acriflavine dihydrochloride', 'SCHEMBL77745', 'Acriflavinium chloride [INN]', 'UNII-1S73VW819C', 'Acriflavine hydrochloride [NF]', 'CHEMBL2360628', 'DTXSID30988185', '1S73VW819C', 'AMY22363', 'RKL10102', 'Tox21_111337', '3,6-diamino-10-methylacridin-10-ium acridine-3,6-diamine chloride', 'AKOS015902524', 'Tox21_111337_1', '1T3A50395T', 'CS-6959', 'NSC 689003', 'NSC 757387', 'NCGC00178831-03', 'MS-28669', 'HY-100575', 'A0134', 'D88218', '3,6-Diamino-10-methylacridiniumchloride-3,6-acridinediaminemixt', '3,6-Diamino-10-methylacridinium chloride mixt. with 3,6-diaminoacridine', '3,6-Diamino-10-methylacridin-10-ium chloride--acridine-3,6-diamine (1/1/1)', '68518-47-8', 'Acriflavinium (chloride)', '3,6-Diamino-10-methylacridinium', 'Acriflavine', '8048-52-0']	224.118224	0.3638399999999996	positive	mcebio	pluskal_mce_1D3_K9_id
BHQCQFFYRZLCQQ-OELDTZBJSA-N	BHQCQFFYRZLCQQ	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	cholic acid	['cholic acid', '81-25-4', 'Cholalic acid', 'cholate', 'Colalin', 'Cholalin', 'Cholsaeure', 'Cholbam', 'cholicacid', 'kolbam', 'NSC-6135', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid', 'Cholic acid, 5beta-', '3,7,12-Trihydroxycholanic acid', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid', 'Cholic acid [USAN]', 'HSDB 982', '(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'SODIUM CHOLATE', 'UNII-G1JO7801AE', 'MFCD00003672', 'CCRIS 1626', 'G1JO7801AE', 'CHEBI:16359', 'EINECS 201-337-8', '(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)-', 'BRN 2822009', 'TERPENES AND TERPENOIDS', 'CHEMBL205596', 'DTXSID6040660', 'NSC6135', 'EC 201-337-8', '3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate', '4-10-00-02072 (Beilstein Handbook Reference)', '17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol', '129874-08-4', 'CHD', 'Cholic acid (USAN)', 'orphacol', '3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholan-24-oic acid', '5beta-Cholan-24-oic acid, 3alpha,7alpha,12alpha-trihydroxy-', 'C24H40O5', '3,7,12-Trihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,12alpha)-', '3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha)', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-', 'Cholic acid (sodium)', '4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'CHOLIC ACID (USP-RS)', 'CHOLIC ACID [USP-RS]', 'CHOLIC ACID (EP IMPURITY)', 'CHOLIC ACID [EP IMPURITY]', '(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid', '(3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)-', '(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', 'SMR000112165', 'Colalin (VAN)', 'Cholsaeure [German]', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', '361-09-1', 'URSODEOXYCHOLIC ACID IMPURITY B (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY B [EP IMPURITY]', 'Cholalate', 'OrphacolReg', 'cholic-acid', 'Orphacol&Reg;', '5b-Cholate', '5b-Cholic acid', 'CholsA currencyure', 'Cholbam (TN)', 'Cholic acid (8CI)', '5.beta.-Cholic acid', 'Spectrum5_002005', 'CHOLIC ACID [MI]', '3alpha,7alpha,12alpha-Trihydroxycholanic acid', 'bmse000650', 'CHOLIC ACID [FCC]', 'CHOLIC ACID [JAN]', 'CHOLIC ACID [HSDB]', 'BIDD:PXR0196', 'SCHEMBL27461', 'GTPL609', '3.alpha.,7.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid', 'MLS001066422', 'MLS002207051', 'CHOLIC ACID [WHO-DD]', '3a,7a,12a-Trihydroxycholanate', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid', 'CHOLIC ACID [EMA EPAR]', 'DTXCID4020660', 'BDBM21680', '3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure [German]', 'CHOLIC ACID [ORANGE BOOK]', 'HMS2268L18', '3a,7a,12a-Trihydroxy-b-cholanate', '3a,7a,12a-Trihydroxycholanic acid', 'HY-N0324', '3a,7a,12a-Trihydroxy-5b-cholanate', '5b-Cholanic acid-3a,7a,12a-triol', 'LMST04010001', 's3742', '3a,7a,12a-Trihydroxy-5b-cholanoate', '3a,7a,12a-Trihydroxy-beta-cholanate', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid (Cholic Acid)', 'AKOS005622502', '3a,7a,12a-Trihydroxy-b-cholanic acid', 'CCG-268746', 'CS-6608', 'DB02659', '3a,7a,12a-Trihydroxy-5A-cholanic acid', '3a,7a,12a-Trihydroxy-5b-cholanic acid', 'NCGC00142384-03', '3a,7a,12a-Trihydroxy-5b-cholanoic acid', '3a,7a,12a-Trihydroxy-beta-cholanic acid', '4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid', 'AS-69849', 'BP-30084', '3a,7a,12a-Trihydroxy-5b-cholan-24-oate', 'Cholic acid, Vetec(TM) reagent grade, 98%', 'NS00010900', 'Cholic acid, from ox or sheep bile, >=98%', '3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid', 'C-5900', 'C00695', 'D10699', 'EN300-6766788', 'A830252', 'Q287415', 'SR-01000765698', '3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid', 'SR-01000765698-4', '3.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid', '3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxycholansaeure', '3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanic acid', '3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanoic acid', 'Z1954806455', '3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate', 'Cholic acid, British Pharmacopoeia (BP) Reference Standard', 'Cholic acid, European Pharmacopoeia (EP) Reference Standard', '17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol', '5.beta.-Cholan-24-oic acid,7.alpha.,12.alpha.-trihydroxy-', '5beta-Cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7CI)', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol 5beta-Cholic acid', 'Cholic acid, 500 mug/mL in methanol, certified reference material', 'Cholic acid, United States Pharmacopeia (USP) Reference Standard', '17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol', '3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxy-5-.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy-', '(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid sodium salt', '(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid', '17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.alpha.,12.alpha.-triol', '3,7,12-Trihydroxy-cholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9CI)', 'Cholan-24-oic acid,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', '(4R)-4-((3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', '(R)-4-((3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '10321-98-9', 'CHOLAN-24-OIC ACID, 3,7,12-TRIHYDROXY-, (3-.ALPHA.,5-.BETA.,7-.ALPHA.,12-.ALPHA.)-', '(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxycholan-24-oic acid', 'BBL029799', 'STK801993', 'cholic acid', 'Cholic acid (sodium)', '361-09-1']	408.287574	3.4487000000000023	both	mcebio	pluskal_mce_1D3_K9_id
GJJFMKBJSRMPLA-DZGCQCFKSA-N	GJJFMKBJSRMPLA	CCN(CC)C(=O)C1(c2ccccc2)CC1CN	CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN	Levomilnacipran	['Levomilnacipran', '96847-54-0', '(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide', '(1S,2R)-milnacipran', 'Milnacipran, (1s,2r)-', 'UNII-UGM0326TXX', 'UGM0326TXX', 'F 2695', 'F-2695', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (1S,2R)-', 'CHEMBL99946', 'F2695', '(+)-(1S,2R)-MILNACIPRAN', '(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide', '96847-55-1', 'Levomilnacipran [USAN:INN]', 'Milnacipram', 'levomilnacipranum', 'starbld0000863', 'Levomilnacipran (USAN/INN)', 'LEVOMILNACIPRAN [INN]', 'LEVOMILNACIPRAN [USAN]', 'LEVOMILNACIPRAN [VANDF]', 'GTPL7435', 'SCHEMBL1414867', 'LEVOMILNACIPRAN [WHO-DD]', 'CHEBI:136040', 'GJJFMKBJSRMPLA-DZGCQCFKSA-N', 'DTXSID701025167', 'BDBM50032379', 'DB08918', 'f2-695', 'NS00068053', 'D10072', 'EN300-19809925', 'Q6535779', '(1S,2R)-2-Aminomethyl-1-phenyl-cyclopropanecarboxylic acid diethylamide', '(+)-Milnacipran', '175131-60-9', 'Milnacipran ((1S-cis) hydrochloride)', 'LEVOMILNACIPRAN HYDROCHLORIDE', 'Milnacipran hydrochloride', '(1S-cis)-Milnacipran Hydrochloride', 'Fetzima', '101152-94-7', 'F 2695 hydrochloride', 'Milnacipran (1S-cis) hydrochloride', 'Levomilnacipran HCl', 'F2695 HYDROCHLORIDE', '(1S,2R)-Milnacipran Hydrochloride', 'Levomilnacipran hydrochloride [USAN]', 'F-2695 HYDROCHLORIDE', '371U2ZK31U', '(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydrochloride', '(1S-cis)-Milnacipran HCl', '(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide hydrochloride', '(1S,2R)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide Hydrochloride', 'Levomilnacipran hydrochloride (USAN)', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, hydrochloride (1:1), (1S,2R)-', 'Midalcipran hydrochloride', 'rac-Milnacipran Hydrochloride', 'Joncia', 'UNII-371U2ZK31U', 'L-Milnacipran HCl', 'Fetzima (TN)', 'TN-912', 'SCHEMBL1148742', 'CHEMBL2105732', 'HY-B0168B', 'DTXSID801026201', 'AMY10333', 'MFCD18433402', 's5693', 'AKOS025311514', 'CCG-231710', 'CS-4972', 'AS-12868', 'M2133', 'MILNACIPRAN HYDROCHLORIDE, (1S,2R)-', 'LEVOMILNACIPRAN HYDROCHLORIDE [WHO-DD]', 'A14391', 'C13985', 'C73344', 'D10133', 'F-2207', 'EN300-7376248', 'A899431', 'LEVOMILNACIPRAN HYDROCHLORIDE [ORANGE BOOK]', 'Q27256611', 'Milnacipran Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Levomilnacipran hydrochloride; F-2695 hydrochloride', 'Levomilnacipran', 'Milnacipran ((1S-cis) hydrochloride)', '175131-60-9']	246.173213	1.7166899999999998	positive	mcebio	pluskal_mce_1D3_K9_id
PHIQHXFUZVPYII-ZCFIWIBFSA-O	PHIQHXFUZVPYII	C[N+](C)(C)CC(O)CC(=O)O	C[N+](C)(C)C[C@H](O)CC(=O)O	(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM	['(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM', 'DEXTROCARNITINE', 'CHEBI:39547', '(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium', '(R)-carnitinium', '44984-08-9', '[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium', 'SCHEMBL1069009', 'CHEMBL1229656', 'DTXSID20274509', 'DB02648', 'SBI-0206849.P001', 'NS00069076', 'SR-05000002013', 'SR-01000765388-6', 'SR-05000002013-1', 'Q27093606', 'Trimethyl[(R)-3-carboxy-2-hydroxypropyl]aminium', '6645-46-1', 'L-Carnitine (hydrochloride)', 'L-Carnitine hydrochloride', '(R)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride', 'L-Carnitine HCl', 'levocarnitine chloride', 'levocarnitine hydrochloride', 'J3Y5E6IKS3', '(R)-Carnitine hydrochloride', 'Oristar lch', 'Carnitine HCl', 'levocarnitine HCl', 'L-Carnitine chloride', 'Levocarnitine chloride (JAN)', '[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;chloride', 'LEVOCARNITINE CHLORIDE [JAN]', 'SMR000499574', 'SR-01000765388', 'UNII-J3Y5E6IKS3', 'Carnitinchlorid', 'Carnitine L-form hydrochloride', 'LC-80', 'EINECS 229-663-6', 'L-cartin (TN)', 'CARNITINE HCL [INCI]', 'MLS001076670', 'MLS001333628', 'CHEMBL1876404', 'l-(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride', '(-)-(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride', '(R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride', 'DTXSID701014449', 'HMS2233F11', 'Levocarnitine chloride [INN:JAN]', 'CARNITINE HYDROCHLORIDE, L-', '(R)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminiumchloride', 'HY-B2246', 'CARNITINE HYDROCHLORIDE [MI]', '(R)-3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium chloride', 'MFCD00066100', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (R)-', 'AKOS016843098', 'SELTZER CHEMICALS L-CARNITINE HCL', 'AS-13505', 'LEVOCARNITINE HYDROCHLORIDE [MART.]', 'LEVOCARNITINE HYDROCHLORIDE [WHO-DD]', 'C3058', 'CS-0022018', 'L-Carnitine hydrochloride, synthetic, >=98%', 'D02030', 'D70668', 'A835468', 'Q-201285', 'SR-01000765388-5', 'SR-01000765388-7', '(R)-Carnitine hydrochloride;Levocarnitine hydrochloride', 'L-Carnitine hydrochloride, >=97%, from equine muscle', 'Q27281172', '(R)-(3-Carboxy-2-hydroxypropyl)trimethylazanium chloride', '(R)-3-Hydroxy-4-(trimethylammonio)butyrate Hydrochloride', '(3R)-3-Hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride', '[(2R)-3-carboxy-2-hydroxypropyl]-trimethylammonium chloride', '[(2R)-2,4-bis(oxidanyl)-4-oxidanylidene-butyl]-trimethyl-azanium chloride', 'AMMONIUM, (3-CARBOXY-2-HYDROXYPROPYL)TRIMETHYL-, CHLORIDE, (-)-', '(2R)-3-CARBOXY-2-HYDROXY-N,N,N-TRIMETHYL-1-PROPANAMINIUM INNER SALT HYDROCHLORIDE', '(R)-Carnitine (hydrochloride)', '(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM', 'L-Carnitine (hydrochloride)', '6645-46-1']	162.11247	-0.4718000000000007	positive	mcebio	pluskal_mce_1D3_K9_id
SBUJHOSQTJFQJX-NOAMYHISSA-N	SBUJHOSQTJFQJX	NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O	kanamycin	"['kanamycin', 'KANAMYCIN A', '59-01-8', 'Kanamycin Base', 'Kanamicina', 'Kanamycine', 'Kanamycinum', 'KanamycinA', 'KM (the Antibiotic)', '8063-07-8', 'CHEBI:17630', 'HSDB 3107', 'EINECS 200-411-7', 'UNII-EQK9Q303C5', 'BRN 0061647', 'EQK9Q303C5', ""4,6-Diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside"", 'Kanamycin A monosulfate', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol', 'KAN', 'DTXSID3023184', ""Glucopyranoside, 4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-, D-"", 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1,4))-2-deoxy-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4))-2-deoxy-', ""4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside"", 'Kanamicina [Italian]', 'Kanamycin [INN:BAN]', 'Kanamycine [INN-French]', 'Kanamycinum [INN-Latin]', '(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside', '(1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol', '2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-', 'O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine', 'UNII-RUC37XUP2P', 'Kanamycins', 'Kanamycin Complex', 'Kanamycin,(S)', 'Liposomal Kanamycin', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol', 'Kanamycinum (Latin)', 'Kanamycin A Deuterated', 'Prestwick3_000394', 'Kantrex (1:1 sulfate)', 'Klebcil (1:1 sulfate)', 'KANAMYCIN A [MI]', 'RUC37XUP2P', 'KANAMYCIN A [HSDB]', 'SCHEMBL2735', 'CHEMBL1384', 'BSPBio_000607', 'DivK1c_000024', 'KANAMYCIN A [WHO-IP]', 'BPBio1_000669', 'CHEBI:6104', 'DTXCID503184', 'DTXSID2041171', 'GTPL12132', 'KBio1_000024', 'A07AA08', 'J01GB04', 'S01AA24', 'NINDS_000024', 'EINECS 232-512-7', 'BDBM50031282', 'AKOS025293505', 'DB01172', 'IDI1_000024', 'SMP2_000007', 'NCGC00179506-01', 'NCGC00179506-05', 'AS-14003', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1.fwdarw.6)-O-[6-amino-6-deoxy-.alpha.-D-glucopyranosyl-(1.fwdarw.4)]-2-deoxy-', 'HY-16566', 'AB00513827', 'CS-0006792', 'NS00098990', 'C01822', 'K-0250', 'EN300-19735925', 'BRD-K08327065-065-01-9', 'Q27094615', 'Kanamycin sulfate, Antibiotic for Culture Media Use Only', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-((1R,2R,3S,4R,6S)-4,6-diamino-3-((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2-hydroxycyclohexyloxy)tetrahydro-2H-pyran-3,4,5-triol', 'ANTIBIOTIC COMPLEX FROM STREPTOMYCES KANAMYCETICUS CONTAINING KANAMYCIN A (MAJOR), KANAMYCIN B AND KANAMYCIN C', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXY-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.4))-2-deoxy-', 'O-3-Amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[6-amino-6-deoxy-.alpha.-D-glucopyranosyl-(1->4)]-2-deoxy-D-streptamine', 'Kanamycin sulfate', 'Amikacin EP Impurity D', '25389-94-0', 'Kanamycin (sulfate)', 'Kanamycin A sulfate', 'Kanamycin monosulfate', 'Kanamycin acid sulfate', 'Kanamycin A sulphate', 'Ophtalmokalixan', '133-92-6', 'Kanamycin Monosulphate', '3847-27-6', 'J80EX28SMQ', 'Kanamycin monosulfate [JAN]', 'CHEBI:6109', 'DTXSID1047524', 'NSC-757068', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol;sulfuric acid', 'DTXCID9027524', 'Cristalomicina', 'Kanabristol', 'Kanamytrex', 'Otokalixin', 'Cantrex', 'Kanacedin', 'Kanaqua', 'Kanasig', 'Kanatrol', 'Kanescin', 'Kanicin', 'Kannasyn', 'Kantrim', 'kanamycin sulfate monohydrate', 'Kano', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-3-(((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4,5-triol sulfate', 'Kanamycin sulfate [JAN]', 'UNII-J80EX28SMQ', 'Kanamycin sulfate [USP:JAN]', 'MFCD00070253', 'Kanamycin sulfate from Streptomyces kanamyceticus, Animal Component-free', 'EINECS 223-347-1', 'EINECS 246-933-9', 'Kantrex (TN)', 'Kanamycini monosulfas', 'KANAMYCIN, SULFATE (1:1) (salt)', 'Kanamycin sulfate (TN)', 'Kanamycin sulfate (USP)', 'NCGC00016792-01', 'Kanamycin Sulfate Solution', 'Kanamycin sulfate (JP17)', 'Kanamycin sulphate (1:1)', 'CAS-25389-94-0', 'CHEMBL1446', 'SCHEMBL65538', 'KANAMYCIN MONO SULFATE', 'Kanamycin monosulfate (JP17)', 'HMS500B06', 'KUC109575AC', 'KANAMYCIN A SULFATE [MI]', 'KANAMYCIN SULFATE [VANDF]', 'HMS2096O09', 'HMS3713O09', 'KANAMYCIN SULFATE [USP-RS]', 'KANAMYCIN SULFATE [WHO-DD]', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-->6)-O-[6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-->4)]-2-deoxy-, sulfate (1:1)', 'KSC-27-052C', 'Tox21_110612', 'Tox21_202817', 'HB4429', 'HY-16566A', 's2315', 'C18H36N4O11 .H2O4S', 'AKOS025310124', 'KANAMYCIN SULFATE [GREEN BOOK]', 'CCG-220394', 'CS-1140', 'KANAMYCIN SULFATE [ORANGE BOOK]', 'NSC 757068', 'KANAMYCIN SULFATE [USP MONOGRAPH]', 'NCGC00260363-01', 'Kanamycin monosulfate, Cell Culture Grade', 'Kanamycin sulfate 100 microg/mL in Water', 'KANAMYCIN MONOSULFATE [EP MONOGRAPH]', 'K0047', 'C08046', 'D00866', 'D03262', 'EN300-19650841', 'Q27107073', 'Z3041518981', 'Kanamycin sulfate Streptomyces kanamyceticus, powder, gamma-irradiated', 'Kanamycin sulfate from Streptomyces kanamyceticus, meets USP testing specifications, powder', 'Kanamycin Sulfate, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-((1R,2R,3S,4R,6S)-4,6-diamino-3-((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2-hydroxycyclohexyloxy)tetrahydro-2H-pyran-3,4,5-triol sulfate', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-3-[(2S,3R,4S,5S,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4,5-triol sulphate', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol; sulfuric acid', '.alpha.-D-Glucopyranoside, (1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-.alpha.-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-, sulfate (1:1) (salt)', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL(1->4))-2-DEOXY-, SULFATE (1:1) (SALT)', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL(1->4))-2-DEOXY-, SULPHATE (1:1) (SALT)', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl(1->4))-2-deoxy-, sulfate (1:1) (salt)', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl(1-4))-2-deoxy-, sulfate (1:1) (salt)', 'Kanamycin sulfate from Streptomyces kanamyceticus, powder, BioReagent, suitable for cell culture, suitable for plant cell culture', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-[6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4)]-2-deoxy-D-streptamine Monosulfate', 'kanamycin', 'Kanamycin (sulfate)', '25389-94-0']"	484.238058	-7.2914000000000065	negative	mcebio	pluskal_mce_1D3_K9_id
CIWBSHSKHKDKBQ-JLAZNSOCSA-N	CIWBSHSKHKDKBQ	O=C1OC(C(O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	l-ascorbic acid	['l-ascorbic acid', 'ascorbic acid', 'vitamin C', '50-81-7', 'L-ascorbate', 'Ascoltin', 'ascorbate', 'L(+)-Ascorbic acid', 'Ascorbicap', 'Cevitamic acid', 'Laroscorbine', 'Testascorbic', 'Allercorb', 'Ascorbajen', 'Ascorbutina', 'Ascorteal', 'Ascorvit', 'Cantaxin', 'Cebicure', 'Cegiolan', 'Celaskon', 'Cenetone', 'Cenolate', 'Cescorbat', 'Cetemican', 'Cevatine', 'Cevitamin', 'Citriscorb', 'Colascor', 'Concemin', 'Lemascorb', 'Proscorbin', 'Roscorbic', 'Secorbate', 'Viforcit', 'Viscorin', 'Vitacimin', 'Vitamisin', 'Vitascorbol', 'Adenex', 'Ascorb', 'Ascorin', 'Cantan', 'Cebion', 'Cebione', 'Ceglion', 'Cemagyl', 'Cemill', 'Cereon', 'Cergona', 'Cetamid', 'Cevimin', 'Cevital', 'Cevitan', 'Cevitex', 'Ciamin', 'Hybrin', 'Redoxon', 'Ribena', 'Vicelat', 'Vitace', 'Vitacee', 'Vitacin', 'Cebid', 'Cecon', 'Celin', 'Cevex', 'Cipca', 'Hicee', 'Xitix', 'Davitamon C', 'Arco-cee', 'Planavit C', 'Catavin C', 'Ce lent', 'Liqui-Cee', 'Vicomin C', 'Cee-Vite', 'Cevi-Bid', 'Natrascorb', 'Scorbacid', 'Scorbu-C', 'Duoscorb', 'C-Level', 'C-Vimin', 'Cetane-Caps TD', 'Cewin', 'C-Long', 'C-Quin', 'C-Span', 'Meri-C', 'Cee-Caps TD', 'Cevalin', 'Antiscorbic vitamin', '3-Oxo-L-gulofuranolactone', 'L-Lyxoascorbic acid', 'L-Xyloascorbic acid', 'Ce-Mi-Lin', 'Acidum ascorbicum', 'Antiscorbutic vitamin', 'Natrascorb injectable', 'IDO-C', 'Cetane-Caps TC', 'Acidum ascorbinicum', 'CE-VI-Sol', '3-Keto-L-gulofuranolactone', 'L-(+)-Ascorbic Acid', 'Kyselina askorbova', 'Dora-C-500', 'Ascor-B.I.D.', 'Ascorbicab', '(R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Acido ascorbico', 'Acide ascorbique', 'Cortalex', 'Ferancee', 'Stuartinic', 'Tolfrinic', 'L-Threoascorbic acid', 'Caswell No. 061B', 'Antiscorbutic factor', 'FEMA No. 2109', 'L-3-Ketothreohexuronic acid lactone', 'Ascorbinsaeure', '(+)-Ascorbic acid', 'Chromagen', 'Kyselina askorbova [Czech]', 'Ascor', 'NCI-C54808', 'Ascorbicum acidum', 'Ferrous ascorbate', 'Acide ascorbique [INN-French]', 'Acido ascorbico [INN-Spanish]', 'Acidum ascorbicum [INN-Latin]', 'Sodascorbate', 'CCRIS 57', 'L-threo-Hex-2-enonic acid, gamma-lactone', 'L-threo-Ascorbic acid', 'Chewcee', 'Citrovit', 'HSDB 818', 'Juvamine', '3-Oxo-L-gulofuranolactone (enol form)', 'Vasc', 'UNII-PQ6CK8PD0R', 'PQ6CK8PD0R', 'Rovimix C', 'Scorbu C', 'EINECS 200-066-2', 'NSC 33832', 'Ascorbic acid, l-', 'Cetebe', 'Ascorbin', 'Ronotec 100', 'Ascorbyl radical', 'INS NO.300', 'DTXSID5020106', 'Rontex 100', 'CHEBI:29073', 'INS-300', 'Hex-2-enonic acid gamma-lactone, L-threo-', 'E-300', 'L-Ascorbic acid (GMP)', 'MFCD00064328', 'NSC-33832', 'Iron(II) ascorbate', 'NSC-218455', 'component of E and C-Level', 'component of Endoglobin Forte', 'E300', 'DTXCID90106', 'Vitamin c (as ascorbic acid)', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one', 'Ascorbic acid [USP:INN:BAN:JAN]', 'component of Cortalex', 'component of Ferancee', 'NSC 218455', '6730-29-6', 'cevibid', 'NCGC00164357-01', 'Ester-C', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one', 'ASCORBIC ACID (II)', 'ASCORBIC ACID [II]', 'L-Ascorbic acid 1000 microg/mL in Acetonitrile', 'Ascorbinsaure', 'Kangbingfeng', '53262-66-1', 'Ceklin', 'ASCORBIC ACID (MART.)', 'ASCORBIC ACID [MART.]', 'Acide ascorbique (INN-French)', 'Acido ascorbico (INN-Spanish)', 'Acidum ascorbicum (INN-Latin)', 'ASCORBIC ACID (USP-RS)', 'ASCORBIC ACID [USP-RS]', 'Parentrovite', 'Cell C', 'NSC33832', 'Ascorbic acid (USP:INN:BAN:JAN)', 'Viscorin 100M', 'ASCORBIC ACID (EP MONOGRAPH)', 'ASCORBIC ACID [EP MONOGRAPH]', 'ASCORBIC ACID (USP MONOGRAPH)', 'ASCORBIC ACID [USP MONOGRAPH]', 'Suncoat VC 40', 'Acid, Ascorbic', '(5R)-5-((1S)-1,2-DIHYDROXYETHYL)-3,4-DIHYDROXYFURAN-2(5H)-ONE', 'Ascorbicap (TN)', 'Xyloascorbic acid, L-', 'Ascoltin (TN)', '[14C]ascorbic acid', 'Ascorbic acid [BAN:INN:JAN]', '[14C]-ascorbic acid', 'ascorbic acid (vit C)', 'L-Ascorbic acid, meets USP testing specifications', '2-(1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3-one', 'DTXSID7048112', 'Ascorbinezuur', 'Cevitamate', 'Asorbicap', 'Clairfore', 'CleanFlex', 'L-lyxoascorbate', 'L-xyloascorbate', '.Ascorbinsaure', 'New Clairfore', 'vitamine C', 'Vitamina C', '3eka', 'Ester C', '(+)-ascorbate', 'L(+)-ascorbate', 'L-threo-hex-2-enono-1,4-lactone', 'HICELl', 'L-Ascorbic acid, free radical form', 'L-(+)-ascorbate', 'Vitamin C,(S)', 'E 300', 'Ascorbic Acid1505', 'NEO-VALDRIN', 'VITA RICH', 'Dr Cellapy SR Premium', 'VIT C', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one', 'Prestwick3_000325', 'L-Ascorbic acid, 99%', 'ASCOR (TN)', 'SCHEMBL785', 'hex-1-enofuranos-3-ulose', 'bmse000182', 'VITAMIN C [VANDF]', 'Vitamin C (Ascorbic acid)', 'ASCORBIC ACID [MI]', 'SCHEMBL4430', 'ASCORBIC ACID [FCC]', 'ASCORBIC ACID [INN]', 'ASCORBIC ACID [JAN]', 'L-Ascorbic acid, FCC, FG', 'L-Ascorbic Acid, Free Acid', 'ASCORBIC ACID [FHFI]', 'ASCORBIC ACID [HSDB]', 'ASCORBIC ACID [INCI]', 'BSPBio_000329', '(r)-5-(1,2-dihydroxy-ethyl)-3,4-dihydroxy-5h-furan-2-one', 'MLS002153776', 'AROMACURA SHOWER FILTER', 'ASCORBIC ACID [VANDF]', 'CHEMBL40274', 'L-Ascorbic acid, cell culture', 'BPBio1_000363', 'GTPL4532', 'GTPL4781', 'L-Ascorbic acid, reagent grade', 'ASCORBIC ACID [WHO-DD]', 'ASCORBIC ACID [WHO-IP]', 'L-Ascorbic acid, >=99.0%', 'CHEBI:22652', 'HY-B0166G', 'DTXCID50820452', 'DTXSID50986567', 'Ascorbic acid (JP17/USP/INN)', 'CHEBI:176783', 'HMS2096A11', 'HMS2231N16', 'HMS3713A11', 'L-Ascorbic acid ACS reagent grade', '(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxy-furan-3-one', 'ASCORBIC ACID [ORANGE BOOK]', 'BCP27915', 'HY-B0166', 'L-Threoascorbic acid,Antiscorbutic factor,Vitamin C;(R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Tox21_110315', 'Tox21_112104', 'Tox21_202127', 'Tox21_302958', 'gamma-lactone L-threo-Hex-2-enonate', 'HB1238', 'L-Ascorbic acid, analytical standard', 'L-Ascorbic acid, AR, >=99.5%', 's3114', 'AKOS016843589', 'Tox21_112104_1', 'CCG-207946', 'DB00126', 'L-Ascorbic acid, mixt. with vitamin B', 'ACIDUM ASCORBICUM [WHO-IP LATIN]', 'gamma-lactone L-threo-Hex-2-enonic acid', 'L-Ascorbic acid, ACS reagent, >=99%', 'NCGC00091517-01', 'NCGC00091517-02', 'NCGC00091517-03', 'NCGC00091517-06', 'NCGC00188972-01', 'NCGC00256504-01', 'NCGC00259676-01', 'BP-12831', 'SMR001233160', 'L-Ascorbic acid, plant cell culture tested', 'L-Ascorbic acid, reagent grade, crystalline', 'A0537', 'AB00376923', 'Ascorbic Acid (L-Ascorbic Acid; Vitamin C)', 'CS-0626121', 'NS00001126', 'SW198791-2', 'L-Ascorbic acid, BioUltra, >=99.5% (RT)', 'L-Ascorbic acid, tested according to Ph.Eur.', 'C00072', 'D00018', 'E80759', 'EN300-708766', 'L-Ascorbic acid, p.a., ACS reagent, 99.0%', '2,3-DEHYDRO-L-THREO-HEXONO-1,4-LACTONE', 'AB00376923_04', 'AB00376923_05', 'Celladix C.E.F ADVANCED BRIGHTENING AMPOULE', 'L-Ascorbic acid, JIS special grade, >=99.0%', 'L-Ascorbic acid, Vetec(TM) reagent grade, 99%', 'L-Ascorbic acid, BioXtra, >=99.0%, crystalline', 'Q199678', '2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one', 'L-Ascorbic acid, puriss. p.a., >=99.0% (RT)', 'Q27101942', '47A605F0-4187-47A8-B0CE-F9E7DA1B0076', 'L-Ascorbic acid, p.a., ACS reagent, reag. ISO, 99.7%', 'Ascorbic acid, British Pharmacopoeia (BP) Reference Standard', 'Ascorbic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Ascorbic acid, certified reference material, TraceCERT(R)', 'L-Ascorbic acid, powder, cell culture tested, gamma-irradiated', 'Ascorbic acid, United States Pharmacopeia (USP) Reference Standard', '4-((E)-2-[(2-HYDROXYETHYL)SULFANYL]DIAZENYL)BENZENECARBOXYLICACID', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)', 'L-Ascorbic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99%', 'L-Ascorbic acid, suitable for cell culture, suitable for plant cell culture, >=98%', 'L-Ascorbic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.7-100.5% (oxidimetric)', 'Ascorbicin', '178101-88-7', 'Ascorbic Acid DC97SF', 'C 1000', '3,4-Dihydroxy-5beta-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2,3-dihydrofuran-3-one', '134-03-2', 'L-Ascorbic acid (sodium salt)', 'SODIUM ASCORBATE', 'Sodium L-ascorbate', 'L-Ascorbic acid sodium salt', 'Vitamin C sodium', 'Ascorbic acid sodium salt', 'Monosodium L-ascorbate', 'Vitamin C Sodium Salt', '(+)-Sodium L-ascorbate', 'L-Ascorbic acid, monosodium salt', 'Natrii ascorbas', 'Vitamin C, sodium salt', 'Ascorbate de sodium', 'L-Ascorbic acid sodium', 'INS NO.301', 'DTXSID0020105', 'INS-301', 'l-Ascorbate, sodium', 'Sodium (R)-2-((S)-1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate', 'S033EH8359', 'Cebitate', 'Aminofenitrooxon', 'E-301', 'sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate', 'Iskia-C', 'Natri-C', 'sodium (L)-ascorbate', 'sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate', 'sodiumascorbate', 'Ascorbato sodico', 'Ascorbato sodico [DCIT]', 'sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate', 'MFCD00082340', 'Natrii ascorbas [INN-Latin]', 'Ascorbic acid sodium derivative', 'CCRIS 3291', 'HSDB 694', '3-Oxo-L-gulofuranolactone sodium', 'HBL 508', 'Ascorbate de sodium [INN-French]', 'EINECS 205-126-1', 'Tianafacacid', 'Sodium ascorbate [USP:INN]', 'UNII-S033EH8359', 'Sodium derivative of 3-oxo-L-gulofuranolactone', 'ascorbic acid sodium', '(+)-Sodium L-ascorbate;Vitamin C sodium salt;Sodium L-ascorbate', 'E301', 'sodium L-ascorbate salt', 'EC 205-126-1', 'SCHEMBL3745', 'DTXCID60105', 'SODIUM ASCORBATE [II]', 'L(+)Ascorbic acid sodium salt', 'SODIUM ASCORBATE [FCC]', 'SODIUM ASCORBATE [INN]', 'CHEMBL591665', 'SODIUM ASCORBATE [HSDB]', 'SODIUM ASCORBATE [INCI]', 'SODIUM ASCORBATE [VANDF]', 'HY-B0166A', 'SODIUM ASCORBATE [MART.]', 'CHEBI:113451', 'SODIUM ASCORBATE [USP-RS]', 'SODIUM ASCORBATE [WHO-DD]', 'L-Ascorbic Acid Sodium Salt,(S)', 'L-Ascorbic Acid - Monosodium Salt', 'Tox21_300556', 'AKOS015895058', 'L-Ascorbic acid, sodium salt (1:1)', 'SODIUM ASCORBATE [ORANGE BOOK]', 'ASCORBIC ACID SODIUM SALT [MI]', 'CS-6063', 'DB14482', 'SODIUM ASCORBATE [EP MONOGRAPH]', 'SODIUM ASCORBATE [USP MONOGRAPH]', 'NCGC00254355-01', 'BP-30077', 'CAS-134-03-2', 'A0539', 'E80761', 'EN300-221566', 'A806721', 'Q424551', 'J-006471', 'Z1255486556', 'sodium (2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-4-oxidanyl-5-oxidanylidene-2H-furan-3-olate', 'Sodium(R)-2-((S)-1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate', 'Sodium L-ascorbate; Vitamin C (sodium salt)', 'l-ascorbic acid', 'L-Ascorbic acid (sodium salt)', '134-03-2']	176.032088	-1.4073999999999995	missing	mcebio	pluskal_mce_1D3_K9_id
PFDUUKDQEHURQC-ZETCQYMHSA-N	PFDUUKDQEHURQC	COc1c(O)ccc(CC(N)C(=O)O)c1	COc1c(O)ccc(C[C@H](N)C(=O)O)c1	3-METHOXY-L-TYROSINE	['3-METHOXY-L-TYROSINE', '3-O-METHYLDOPA', '300-48-1', 'L-Tyrosine, 3-methoxy-', '3-O-Methyl Dopa', '(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid', 'L-3-O-Methyl-DOPA', 'V3O7J20DWN', 'CHEBI:82913', '(S)-2-Amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid', 'L-3-methoxy-4-hydroxyphenylalanine', 'L-4-Hydroxy-3-methoxyphenylalanine', '3-O-Methyldopa, L-', 'UNII-V3O7J20DWN', '3-methoxy-4-hydroxyphenylalanine', 'OM-DOPA', '3-(4-hydroxy-3-methoxyphenyl)-L-alanine', 'L-3-(4-hydroxy-3-methoxyphenyl)-alanine', '3-O-Methyl-L-DOPA', '3-O-Methyl-a-methyldopa', 'L-3-MTO', 'SCHEMBL180104', '3-O-METHYLDOPA [MI]', '(-)-3-O-METHYLDOPA', 'CHEMBL1314652', 'PFDUUKDQEHURQC-ZETCQYMHSA-N', 'DTXSID401315157', 'MFCD00037205', 'MFCD07784093', 'AKOS012010388', 'HY-113468A', 'NCGC00163350-01', '3-Methoxy-L-tyrosine monohydrate, powder', 'AS-57781', 'PD053041', 'DB-016869', 'AM20041134', 'CS-0131977', 'D95468', 'EN300-321078', 'Q15410220', '(2S)-2-amino-3-(4-hydroxy-3-methoxy-phenyl)propionic acid', '3YM', '3-Methoxy-L-tyrosine; 3-O-Methyl-L-DOPA', '3-METHOXY-L-TYROSINE', '3-O-Methyldopa', '300-48-1']	211.084458	-0.62433	missing	mcebio	pluskal_mce_1D3_K9_id
MRBDMNSDAVCSSF-UHFFFAOYSA-N	MRBDMNSDAVCSSF	Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1	Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1	phentolamine	"['phentolamine', '50-60-2', 'Regitine', 'Fentolamin', 'Regitin', 'Dibasin', 'Fentolamina', 'Phentolaminum', 'Rogitine', 'Phenotolamine', 'Phentalamine', 'Regitipe', 'C 7337 Ciba', 'Phentolamin', 'Fentolamina [INN-Spanish]', 'Phentolaminum [INN-Latin]', '2-(N-(m-Hydroxyphenyl)-p-toluidinomethyl)imidazoline', 'Regitina', '3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol', 'C 7337', 'HSDB 3382', '2-(m-Hydroxy-N-p-tolylanilinomethyl)-2-imidazoline', 'EINECS 200-053-1', '3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol', 'Phentolamine mesylas', '2-((N-(m-Hydroxyphenyl)-p-toluidino)methyl)-2-imidazoline', 'UNII-Z468598HBV', ""2-(N'-p-Tolyl-N'-m-hydroxyphenylaminomethyl)-2-imidazoline"", 'BRN 0272944', 'Phentolamine (INN)', 'CHEBI:8081', 'DTXSID4023462', 'Z468598HBV', 'Phenol, m-(N-(2-imidazolin-2-ylmethyl)-p-toluidino)-', '2-Imidazoline, 2-((N-(m-hydroxyphenyl)-p-toluidino)methyl)-', 'Phenol, 3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(4-methylphenyl)amino)-', 'MLS000040874', 'DTXCID703462', '3-{[(4,5-Dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol', '5-25-09-00365 (Beilstein Handbook Reference)', 'NCGC00016311-10', 'SMR000058051', 'PHENTOLAMINE [INN]', 'Fentolamina (INN-Spanish)', 'Phenol, 3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-', 'Phentolaminum (INN-Latin)', 'Phentolamine [INN:BAN]', 'Fentolamine', '3-((4,5-DIHYDRO-1H-IMIDAZOL-2-YLMETHYL)(4-METHYLPHENYL)AMINO)PHENOL', '3-[[(4,5-dihydro-1h-imidazol-2-yl)methyl](4-methylphenyl)amino]phenol', 'CAS-50-60-2', 'C-7337', 'phentol amine', '3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphenyl)amino]phenol', 'Rogitine (Salt/Mix)', 'Spectrum_000077', '3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid', 'Opera_ID_116', 'Prestwick0_000230', 'Prestwick1_000230', 'Prestwick2_000230', 'Prestwick3_000230', 'Spectrum3_000788', 'Spectrum4_000899', 'Spectrum5_001704', 'PHENTOLAMINE [MI]', 'CHEMBL597', 'PHENTOLAMINE [HSDB]', 'cid_5775', 'SCHEMBL5653', 'PHENTOLAMINE [VANDF]', 'Lopac0_000982', 'Ryzumvi (opthalmic solution)', 'BSPBio_000279', 'BSPBio_001435', 'BSPBio_002496', 'GTPL502', 'KBioGR_001338', 'KBioSS_000477', 'cid_91430', 'MLS001201741', 'DivK1c_000807', 'PHENTOLAMINE [WHO-DD]', 'SPBio_002200', 'BPBio1_000307', 'BCBcMAP01_000014', 'BDBM31046', 'KBio1_000807', 'KBio2_000477', 'KBio2_003045', 'KBio2_005613', 'KBio3_001716', 'C04AB01', 'V03AB36', 'NINDS_000807', 'HMS1791H17', 'HMS1989H17', 'HMS2089E03', 'HMS2235D17', 'HMS3372H21', 'HMS3402H17', 'Tox21_110364', 'AKOS004119917', 'Tox21_110364_1', 'CCG-205062', 'DB00692', 'SDCCGSBI-0050955.P005', 'CAS-73-05-2', 'IDI1_000807', 'SMP1_000236', 'NCGC00016311-01', 'NCGC00016311-02', 'NCGC00016311-03', 'NCGC00016311-04', 'NCGC00016311-05', 'NCGC00016311-06', 'NCGC00016311-07', 'NCGC00016311-08', 'NCGC00016311-09', 'NCGC00016311-11', 'NCGC00016311-12', 'NCGC00016311-13', 'NCGC00016311-14', 'NCGC00016311-15', 'NCGC00016311-16', 'NCGC00016311-17', 'NCGC00016311-19', 'NCGC00016311-33', 'NCGC00021804-06', 'NCGC00021804-07', 'NCGC00021804-08', 'NCGC00021804-09', 'NCGC00021804-10', 'HY-12717', 'SBI-0050955.P004', 'CS-0012293', 'FT-0603219', 'NS00007720', 'EN300-51916', '2-((N-(m-Hydroxyphenyl)-p-toluidino)methyl)-', 'D08362', 'AB00053768-28', 'AB00053768_29', 'AB00053768_30', 'A828197', 'L001116', 'Q420360', 'm-[N-(2-Imidazolin-2-ylmethyl)-p-toluidino]phenol', 'W-105944', 'BRD-K90333595-001-02-8', 'BRD-K90333595-003-04-0', 'Z732246520', ""2-(N-p'-Tolyl-N-(m'-hydroxyphenyl)aminomethyl)imidazoline"", '2-[N-(3-Hydroxyphenyl)-p-toluidinomethyl]-2-imidazolidine', '3-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol #', '3-[N-(2-imidazolin-2-ylmethyl)-4-methyl-anilino]phenol;hydrochloride', '3-[N-(2-imidazolin-2-ylmethyl)-4-methyl-anilino]phenol;mesylic acid', '3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphenyl)amino]phenol;methanesulfonic acid', '3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methyl-anilino]phenol; methanesulfonic acid', 'BBL010978', 'STK802099', 'DB-050268', '65-28-1', 'Phentolamine (mesylate)', 'Phentolamine mesylate', 'phentolamine mesilate', 'Phentolamine methanesulfonate', 'OraVerse', 'Regitine mesylate', 'Phentolamine methanesulfonate salt', 'Mesylate phentolamine', '3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol methanesulfonate', 'NV-101', 'Phentolamine mesylate [USP]', 'MLS000069487', 'Y7543E5K9T', 'm-(N-(2-Imidazolin-2-ylmethyl)-p-toluidino)phenol monomethanesulfonate (salt)', 'Phenol, 3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(4-methylphenyl)amino)-, monomethanesulfonate (salt)', 'Phenol,3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-,monomethanesulfonate (salt)', 'SMR000059054', 'Phentolamine mesylate (USP)', 'Vasomax', 'Regitin methanesulphonate', 'Regitine methanesulfonate', 'Phenol, m-[N-(2-imidazolin-2-ylmethyl)-p-toluidino]-, methanesulfonate (1:1)', 'Phentolamine methanesulphonate', 'CCRIS 9022', 'Phentolamine mesilate [INN:BAN]', 'EINECS 200-604-6', 'Vasofem', 'UNII-Y7543E5K9T', 'Regitin mesylate', 'SR-01000000055', 'Regitine (TN)', 'Z-Max', 'MFCD00134201', 'Opera_ID_1599', 'Lopac-P-7561', 'Phentolamine Meslate,(S)', 'SCHEMBL40852', 'MLS001076484', 'Phentolamine, methyl sulfonate', 'REGID_for_CID_91430', 'CHEMBL1200873', 'HY-B0362A', 'DTXSID60215315', 'Phentolamine mesilate (JAN/INN)', 'HMS2233A24', 'HMS3263E05', 'HMS3373D03', 'HMS3655B13', 'HMS3884A22', 'PHENTOLAMINE MESILATE [JAN]', 'BCP09845', 'Tox21_500982', 'PHENTOLAMINE MESYLATE [VANDF]', 's2038', '3-Fluoropyridine-4-boronicacidhydrate', 'PHENTOLAMINE MESILATE [MART.]', 'AKOS007930193', 'PHENTOLAMINE MESILATE [WHO-DD]', 'PHENTOLAMINE MESYLATE [USP-RS]', 'AC-7472', 'CCG-222286', 'LP00982', '3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol; methanesulfonic acid', 'Phenol, m-(N-(2-imidazolin-2-ylmethyl)-p-toluidino)-, monomethanesulfonate (salt)', 'NCGC00016195-01', 'NCGC00016195-02', 'NCGC00094282-01', 'NCGC00261667-01', 'AS-13800', 'PHENTOLAMINE METHANESULFONATE [MI]', 'PHENTOLAMINE MESYLATE [ORANGE BOOK]', 'PHENTOLAMINE MESILATE [EP MONOGRAPH]', 'EU-0100982', 'FT-0603267', 'P1985', 'PHENTOLAMINE MESYLATE [USP MONOGRAPH]', 'SW196637-3', 'D00509', 'P 7561', 'T72782', 'A835046', 'EN300-19630478', 'SR-01000000055-3', 'W-104799', 'Q27294332', 'Phentolamine methanesulfonate salt, >=98% (TLC), powder', 'Phentolamine mesilate, British Pharmacopoeia (BP) Reference Standard', '2-[N-(m-Hydroxyphenyl)-p-toluidinomethyl]imidazoline Methanesulfonate', 'Phentolamine mesilate, European Pharmacopoeia (EP) Reference Standard', 'Phentolamine mesylate, United States Pharmacopeia (USP) Reference Standard', '3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenolmethanesulfonate', '3-[[(4,5-Dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]phenol methanesulfonate', '3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphenyl)amino]phenol; methanesulfonic acid', '3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate', 'M-(N-(2-IMIDAZOLIN-2-YLMETHYL)-P-TOLUIDINO)PHENOL MONOMETHANESULPHONATE (SALT)', 'Phentolamine mesilate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Phentolamine Mesylate, Pharmaceutical Secondary Standard; Certified Reference Material', '3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol; methanesulfonic acid', 'PHENOL, 3-(((4,5-DIHYDRO-1H-IMIDAZOL-2-YL)METHYL)(4-METHYLPHENYL)AMINO)-, MONOMETHANESULPHONATE (SALT)', 'phentolamine', 'Phentolamine (mesylate)', '65-28-1']"	281.152812	1.56208	both	mcebio	pluskal_mce_1D3_K10_id
HNDVDQJCIGZPNO-YFKPBYRVSA-N	HNDVDQJCIGZPNO	NC(Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O	L-histidine	['L-histidine', 'histidine', '71-00-1', 'H-His-OH', 'glyoxaline-5-alanine', 'Anti-rheuma', 'L-(-)-Histidine', 'Istidina', 'S-Histidine', '(L)-Histidine', 'histidina', 'Histidinum', 'HISTIDINE, L-', '(S)-4-(2-Amino-2-carboxyethyl)imidazole', 'Histidine (VAN)', 'FEMA No. 3694', '(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid', 'L-Hisidine', 'L-Histidin', '(S)-alpha-amino-1H-imidazole-4-propanoic acid', 'Histidine [USAN:INN]', 'Histidinum [INN-Latin]', '4-(2-Amino-2-carboxyethyl)imidazole', '(S)-Histidine', 'his', 'Histidina [INN-Spanish]', 'L-beta-(4-Imidazolyl)alanin', '(S)-2-Amino-3-(4-imidazolyl)propionsaeure', 'L-hystidine', 'HSDB 1810', '1H-Imidazole-4-alanine, (S)-', 'AI3-26558', 'EINECS 200-745-3', 'L-beta-(4-Imidazolyl)-alpha-alanin', '(S)-alpha-Amino-1H-imidazole-4-propionic acid', 'L-His', 'L-Alanine, 3-(1H-imidazol-4-yl)-', 'NSC 137773', 'UNII-4QD397987E', 'CHEBI:15971', 'alpha-Amino-4(or 5)-imidazolepropionic acid', 'Histidine (L-Histidine)', 'MFCD00064315', '4QD397987E', 'NSC-137773', 'alpha-Amino-1H-imidazole-4-propionic acid, (S)-', '1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-', '(S)-a-Amino-1H-imidazole-4-propanoic acid', 'DTXSID9023126', '(S)-2-Amino-3-(4-imidazolyl)propionic acid', 'L-Histidine Base', '7006-35-1', 'HISTIDINE (II)', 'HISTIDINE [II]', 'Histidinum (INN-Latin)', 'Histidina (INN-Spanish)', 'HISTIDINE (MART.)', 'HISTIDINE [MART.]', '(2S)-2-amino-3-(imidazol-4-yl)propanoic acid', 'histidin', 'HISTIDINE (EP MONOGRAPH)', 'HISTIDINE [EP MONOGRAPH]', 'HISTIDINE (USP MONOGRAPH)', 'HISTIDINE [USP MONOGRAPH]', 'Histidine, monohydrochloride', 'CHEBI:27570', 'NSC137773', '1hsl', '1lag', '[3H]histidine', 'Histidine,(S)', '[3H]-histidine', '(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride', 'L-His-OH', 'Histidine (USP/INN)', 'HISTIDINE [INN]', 'HISTIDINE [MI]', 'L-Histidine (JP17)', 'L-2-Amino-3-(4-imidazolyl)propionic acid', 'HISTIDINE [HSDB]', 'HISTIDINE [INCI]', 'HISTIDINE [USAN]', 'HISTIDINE [VANDF]', 'Lopac-H-8125', 'bmse000039', 'bmse000976', 'bmse001015', 'L-HISTIDINE [FCC]', 'L-HISTIDINE [JAN]', 'L-Histidine (H-His-OH)', 'amino-4-imidazoleproprionate', 'HISTIDINE [WHO-DD]', 'L-HISTIDINE [FHFI]', 'SCHEMBL3259', 'Lopac0_000566', 'US9138393, Histidine', 'US9144538, Histidine', '(S)1H-Imidazole-4-alanine', 'CHEMBL17962', 'L-HISTIDINE [USP-RS]', '(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid', '(S)-1H-Imidazole-4-alanine', 'BDBM7953', 'DTXCID503126', 'GTPL3310', 'GTPL4670', 'L-Histidine, non-animal source', 'Imidazole C-4(5) deriv. 5', 'amino-4-imidazoleproprionic acid', 'amino-1H-imidazole-4-propanoate', 'Treating Periodontitis Toothpaste', 'L-Histidine, p.a., 98.5%', 'BDBM181118', '3-(1H-imidazol-4-yl)-L-Alanine', 'HY-N0832', 'amino-1H-imidazole-4-propanoic acid', 'AKOS015854051', 'AKOS026676613', 'AM81801', 'CCG-204656', 'CS-7781', 'DB00117', 'SDCCGSBI-0050549.P002', 'SERINE IMPURITY C [EP IMPURITY]', '(S)-a-Amino-1H-imidazole-4-propanoate', 'NCGC00015518-01', 'NCGC00162189-01', 'NCGC00162189-02', 'NCGC00162189-05', 'AC-35086', 'AS-14171', 'CAREDO Treating Periodontitis Toothpastes', '(S)-alpha-Amino-1H-imidazole-4-propanoate', '(S)-alpha-Amino-1H-imidazole-4-propionate', 'L-Histidine, BioUltra, >=99.5% (NT)', 'H0149', 'L-Histidine, SAJ special grade, >=98.5%', 'NS00074195', 'S3989', 'EN300-57334', '(S)-2-Amino-3-(imidazol-4-yl)propanoic acid', 'C00135', 'CAREDO Treating Periodontitis Toothpastes100g', 'D00032', 'D70843', 'H-2310', 'L-Histidine, ReagentPlus(R), >=99% (TLC)', 'M02982', 'L-Histidine, Vetec(TM) reagent grade, >=99%', '(S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid', 'Q485277', 'B81AEDB0-EACA-4296-9BAB-52D60F137FFB', '1H-Imidazole-4-propanoic acid, .alpha.-amino-, (S)-', 'F8881-8926', 'F8889-0575', 'L-Histidine, certified reference material, TraceCERT(R)', 'Z359369984', 'Histidine, European Pharmacopoeia (EP) Reference Standard', 'L-Histidine, United States Pharmacopeia (USP) Reference Standard', 'L-Histidine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Histidine, cell culture tested, meets EP, USP testing specifications, from non-animal source', 'L-Histidine, Cell Culture Reagent', 'L-histidine', 'L-Histidine', '71-00-1']	155.069477	-0.6906100000000006	both	mcebio	pluskal_mce_1D3_K10_id
BAWFJGJZGIEFAR-NNYOXOHSSA-O	BAWFJGJZGIEFAR	NC(=O)c1c[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)ccc1	NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1	nicotinamide adenine dinucleotide	"['nicotinamide adenine dinucleotide', 'Enzopride', 'coenzyme I', '151411-04-0', 'diphosphopyridine nucleotide', 'Adenine-nicotinamide dinucleotide', 'NAD', 'Nadidum [INN-Latin]', 'Nadida [INN-Spanish]', 'NAD(+)', '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate', 'CHEBI:15846', 'Nicotinamide-Adenine-Dinucleotide', '53-84-9', 'Nicotinamide-adenine dinucleotide', 'beta-nicotinamide adenine dinucleotide', 'BRN 3584133', '121053-11-0', 'Adenine Dinucleotide, Dihydronicotinamide', 'SR-05000001677', '65085-09-8', 'Nadide [USAN:BAN:INN:JAN]', 'NAD cation', '[[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph osphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate', 'NAJ', 'TXE', 'Spectrum_000973', '[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate', '9JM', ""Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt"", 'Prestwick3_000741', ""Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-ester with adenosine 5'-5'-(trihydrogen pyrophosphate), inner salt"", 'Spectrum2_001056', 'Spectrum3_000511', 'Spectrum4_000065', 'Spectrum5_001291', 'bmse000053', 'Nadide (JAN/USAN/INN)', 'BSPBio_000722', 'BSPBio_002061', 'KBioGR_000589', 'KBioSS_001453', 'DivK1c_000189', 'SPBio_001012', 'BPBio1_000796', 'CHEMBL3039307', 'SCHEMBL14478781', 'KBio1_000189', 'KBio2_001453', 'KBio2_004021', 'KBio2_006589', 'KBio3_001561', 'BAWFJGJZGIEFAR-NNYOXOHSSA-O', 'NINDS_000189', 'IDI1_000189', 'Nicotinamide adenine dinucleotide (NAD+)', 'PD062453', 'C00003', 'D00002', 'SR-05000001677-1', 'SR-05000001677-3', 'BRD-A11132253-001-01-7', 'Q26987253', '865-05-4', ""adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}"", 'nadide', 'codehydrogenase', 'COZYMASE', 'C21H27N7O14P2', 'C21-H27-N7-O14-P2', '[[(2r,3s,4r,5r)-5-[(3r)-3-Aminocarbonyl-3,4-Dihydro-2h-Pyridin-1-Yl]-3,4-Bis(Oxidanyl)oxolan-2-Yl]methoxy-Oxidanidyl-Phosphoryl] [(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]methyl Phosphate', ""Adenosine 5'-(trihydrogen diphosphate), 5'.fwdarw.5'-ester with 3-(aminocarbonyl)-1-.beta.-D-ribofuranosylpyridinium hydroxide, inner salt"", ""Adenosine 5'-(trihydrogen diphosphate), P'?5'-ester with 3-(aminocarbonyl)-1-.beta.-D-ribofuranosylpyridinium, inner salt"", ""1-[5-O-[(5'-Adenylyloxy)phosphonyl]-beta-D-ribofuranosyl]-3-(aminocarbonyl)pyridinium"", 'NAD+', 'beta-NAD', 'Codehydrase I', 'Codehydrogenase I', 'beta-NAD+', 'Cozymase I', 'beta-Diphosphopyridine nucleotide', 'Nicotinamide dinucleotide', 'CO-I', 'Nadidum', 'NAD zwitterion', 'CO-1', 'beta-DPN', 'Pyridine, nucleotide diphosphate', 'Nicotineamide adenine dinucleotide', 'beta-Diphosphopyridinenucleotide', 'DTXSID2045236', 'CHEBI:44215', 'NAD trihydrate', ""3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 5'-pyrophosphate, inner salt"", 'Nicotinamide adenine dinucleotide (NAD)', 'MFCD00036253', 'NSC 20272', 'DPN-ox', '.beta.-NAD', '64417-72-7', 'NAD Lithium salt', 'Endopride', '1-((2R,3R,4S,5R)-5-((((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)-3-carbamoylpyridin-1-ium', ""Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt"", 'DPN+', 'NAD+, Free Acid', 'Nadida', '0U46U6E8UK', 'NSC-20272', 'Nadide [USAN:INN:BAN:JAN]', 'EINECS 200-184-4', 'UNII-0U46U6E8UK', 'NADLithiumsalt', 'NSC20272', 'CAS-53-84-9', 'b-Nicotinamide adenine dinucleotide', 'NCGC00016240-01', 'b-DPN', 'b-NAD', 'beta-Nicotinamide adenine dinucleotide hydrate', '[adenylate-32-P]-NAD', 'Carbonyl [14C] NAD+', 'EC 200-184-4', 'NAD, Grade I, free acid', '[adenylate-32-P]-NAD+', 'NAD, Grade II, free acid', '5-26-16-00399 (Beilstein Handbook Reference)', 'SCHEMBL131544', 'SPECTRUM1500419', 'Pyridine nucleotide diphosphate', 'GTPL2451', 'CHEMBL1234613', 'DTXCID0025236', 'HMS500J11', 'Nicotinamide Adinine Dinucleotide', '[14C] NAD+', '[32P] NAD+', 'BDBM213227', 'HMS2091H06', 'HMS2097E04', 'HMS3714E04', 'Pharmakon1600-01500419', 'EX-A3535', 'HY-B0445', 'Tox21_110321', 'CCG-40114', 'NSC757121', 's2518', 'AKOS015892319', 'beta-nicotinamide adenine din-ucleotide', 'DB14128', 'NSC-757121', '.beta.-Nicotinamide adenine dinucleotide', 'NCGC00178839-01', 'NCGC00178839-02', 'NCGC00178839-03', 'NCGC00178839-08', '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate', 'AC-37031', ""Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, hydroxide, inner salt"", 'AS-14652', 'BP-58726', 'SBI-0051451.P003', 'AB00513910', 'D0919', 'beta-Nicotinamide adenine dinucleotide, reduced', 'AB00052048_03', 'beta-Nicotinamide adenine dinucleotide trihydrate', 'beta-Nicotinamide adenine dinucleotide hydrate, >=99%', 'Q12499775', 'F45C0D6C-DA87-47BE-9975-7A5DE9CCB985', 'beta-Nicotinamide adenine dinucleotide hydrate, >=95% (HPLC)', 'beta-Nicotinamide adenine dinucleotide, pkg of 10 mg (per vial)', 'beta-Nicotinamide adenine dinucleotide, pkg of 20 mg (per vial)', 'beta-Nicotinamide adenine dinucleotide, pkg of 50 mg (per vial)', 'beta-Nicotinamide adenine dinucleotide hydrate, >=98%, BioUltra, from yeast', 'beta-Nicotinamide adenine dinucleotide hydrate, Grade AA-1, >=95% (HPLC)', ""3-Carbamoyl-1-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate"", 'beta-Nicotinamide adenine dinucleotide hydrate, purified by column chromatography, >=99%', 'beta-Nicotinamide adenine dinucleotide hydrate, Vetec(TM) reagent grade, >=96.5%', '[(3S,2R,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(3S,2R,4R,5R)-5-(3-carbamoylpyridyl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxyphosphoryl) hydrogen phosphate', '[(3S,2R,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(3S,2R,4R,5R)-5-(3-carbamoylpyridyl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxyphosphoryl)hydrogen phosphate', '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate', '1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1-pyridin-1-ylium', ""3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt"", ""3-Carbamoyl-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt"", ""3-Carbamoyl-1-delta-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate"", ""Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt"", ""Adenosine 5'-(trihydrogen diphosphate), P'.fwdarw.5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt"", ""Adenosine 5'-(trihydrogen diphosphate-P-32P), P'>5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt (9CI)"", 'beta-Nicotinamide adenine dinucleotide hydrate, >=96.5% (HPLC), >=96.5% (spectrophotometric assay), from yeast', 'beta-Nicotinamide adenine dinucleotide hydrate, cell culture tested, >=96.5% (HPLC), >=96.5% (spectrophotometric assay), from yeast', 'beta-Nicotinamide adenine dinucleotide hydrate, Suitable for manufacturing of diagnostic kits and reagents', ""Pyridinium, 3-carbamoyl-1-b-D-ribofuranosyl-, hydroxide, 5'-5'-ester with adenosine 5'-(trihydrogen pyrophosphate), inner salt (8CI)"", 'β-DPN; β-NAD; β-Nicotinamide Adenine Dinucleotide', 'nicotinamide adenine dinucleotide', 'NAD+', '53-84-9']"	664.116398	-3.879639999999993	missing	mcebio	pluskal_mce_1D3_K10_id
FFFHZYDWPBMWHY-VKHMYHEASA-N	FFFHZYDWPBMWHY	NC(CCS)C(=O)O	N[C@@H](CCS)C(=O)O	L-Homocysteine	['L-Homocysteine', 'homocysteine', '6027-13-0', '(s)-2-amino-4-mercaptobutanoic acid', '(2S)-2-amino-4-sulfanylbutanoic acid', '2-AMINO-4-MERCAPTO-BUTYRIC ACID', 'CHEBI:17588', 'L-2-Amino-4-mercaptobutyric acid', '(S)-2-Amino-4-mercaptobutyric acid', '0LVT1QZ0BA', 'CHEMBL469662', 'Hcy', 'MFCD00151320', 'homo-cys', 'Homocysteine, L-', 'Butyric acid, 2-amino-4-mercapto-', 'HCS', 'Homocysteine (VAN)', 'UNII-0LVT1QZ0BA', 'homocystein', 'Butyric acid, 2-amino-4-mercapto-, L-', '2-amino-4-sulfanylbutanoate', 'NSC-43117', 'NSC-118376', 'EINECS 227-891-0', 'NSC 43117', 'NSC 118376', '2-Amino-4-mercaptobutyric acid (VAN)', '(S)-HOMOCYSTEINE', 'Butanoic acid, 2-amino-4-mercapto- (VAN)', 'HOMOCYSTEINE [MI]', 'Butanoic acid, 2-amino-4-mercapto-, (S)-', 'Epitope ID:143650', 'SCHEMBL35837', '2-amino-4-mercapto-Butanoate', 'GTPL5198', 'DTXSID3041039', '2-amino-4-mercapto-DL-Butyrate', '2-amino-4-mercapto-Butanoic acid', '(S)-2-amino-4-mercapto-Butanoate', 'L-2-amino-4-mercapto-Butyric acid', '(s)-2-amino-4-mercaptobutanoicacid', '2-amino-4-mercapto-DL-Butyric acid', 'BDBM50242405', 'DL-2-amino-4-mercapto-Butyric acid', 'L-Homocysteine, >=98.0% (NT)', 'AKOS006272166', '(S)-2-amino-4-mercapto-Butanoic acid', 'CS-W011063', 'DB04422', 'FS-6405', 'HY-W010347', 'NS00082413', 'C00155', 'H-2800', 'I11579', 'A832662', 'Q26992833', '454-28-4', 'H-Hcys-OH', 'L-Homocysteine', 'L-Homocysteine', '6027-13-0']	135.0354	-0.2818000000000003	missing	mcebio	pluskal_mce_1D3_K10_id
XOAAWQZATWQOTB-UHFFFAOYSA-N	XOAAWQZATWQOTB	NCCS(=O)(=O)O	NCCS(=O)(=O)O	taurine	['taurine', '2-aminoethanesulfonic acid', '107-35-7', 'Ethanesulfonic acid, 2-amino-', 'tauphon', 'L-Taurine', '2-Aminoethylsulfonic acid', '2-Sulfoethylamine', 'O-Due', 'taufon', '2-aminoethane-1-sulfonic acid', 'aminoethylsulfonic acid', 'Aminoethanesulfonic acid', 'beta-Aminoethylsulfonic acid', 'FEMA No. 3813', 'Taurinum [Latin]', 'Taurina [Spanish]', 'Taurine [INN]', 'Taurina', 'Taurinum', 'CCRIS 4721', 'NCI-C60606', 'AI3-18307', 'Taurineold', 'Taukard', 'UNII-1EQV5MLY3D', '1EQV5MLY3D', '2-aminoethane sulfonic acid', 'EINECS 203-483-8', 'NSC 32428', 'NSC-32428', 'DTXSID3021304', 'CHEBI:15891', '2-aminoethyl sulfonate', 'HSDB 8167', 'NSC32428', 'MFCD00008197', 'Taurine [USP:INN:BAN]', '.beta.-Aminoethylsulfonic acid', '1-Aminoethane-2-sulfonic acid', 'DTXCID301304', 'EC 203-483-8', 'Taurinum (Latin)', 'NCGC00015997-06', 'TAURINE (MART.)', 'TAURINE [MART.]', 'TAURINE (USP-RS)', 'TAURINE [USP-RS]', 'Taurine (USP:INN:BAN)', 'Aminoethylsulfonic acid (JAN)', 'TAURINE (USP MONOGRAPH)', 'TAURINE [USP MONOGRAPH]', '2-amino-ethanesulfonic acid', 'AMINOETHYLSULFONIC ACID [JAN]', 'CAS-107-35-7', 'SMR000326743', 'SR-01000076144', '2-AminoethanesulfonicAcid', 'Taurate', 'Aminoethylsulfonate', 'Taurine,(S)', 'Taurine (TN)', 'b-Aminoethylsulfonate', 'Taurine (8CI)', '2-Aminoethylsulfonate', 'beta-Aminoethylsulfonate', 'Tocris-0209', 'TAURINE [VANDF]', '2aminoethanesulfonic acid', 'TAURINE [FHFI]', 'TAURINE [INCI]', 'Taurine, >=99%', 'b-Aminoethylsulfonic acid', 'TAURINE [JAN]', 'TAURINE [MI]', 'Lopac-T-0625', 'TAURINE [WHO-DD]', 'WLN: Z2SWQ', '1-Aminoethane-2-sulfonate', 'bmse000120', 'bmse000805', 'bmse000863', 'Lopac0_001134', 'SCHEMBL23068', 'Taurine, >=98%, FG', 'MLS000859681', 'MLS001332383', 'MLS001332384', 'Taurine (JP17/USP/INN)', 'CHEMBL239243', 'GTPL2379', 'Taurine, >=99.0% (T)', 'HMS2093L13', 'HMS2233D19', 'HMS3263D09', 'HMS3370J18', 'Pharmakon1600-01505463', 'HY-B0351', 'RKL10149', 'taurine; 2-aminoethanesulfonic acid', 'Tox21_110277', 'Tox21_202520', 'Tox21_501134', 'BDBM50357220', 'NSC759150', 's2008', 'AKOS005208848', 'Tox21_110277_1', 'CCG-205208', 'DB01956', 'Ethanesulfonic acid, 2-amino- (9CI)', 'LP01134', 'NSC-759150', 'SDCCGSBI-0051101.P003', 'Taurine, BioUltra, >=99.5% (T)', 'Taurine, SAJ first grade, >=98.5%', 'NCGC00015997-01', 'NCGC00015997-02', 'NCGC00015997-03', 'NCGC00015997-04', 'NCGC00015997-05', 'NCGC00015997-07', 'NCGC00015997-08', 'NCGC00015997-10', 'NCGC00015997-20', 'NCGC00024497-01', 'NCGC00024497-02', 'NCGC00024497-03', 'NCGC00024497-04', 'NCGC00024497-05', 'NCGC00260069-01', 'NCGC00261819-01', 'AS-13587', 'NCI60_002814', 'SBI-0051101.P002', 'Taurine, Vetec(TM) reagent grade, >=99%', 'A0295', 'AM20080018', 'EU-0101134', 'FT-0611241', 'NS00009343', 'EN300-28228', 'C00245', 'D00047', 'D78121', 'T 0625', 'AB00443712-07', 'AB00443712_09', 'AB00443712_10', 'Q207051', 'J-508042', 'SR-01000076144-1', 'SR-01000076144-3', 'SR-01000076144-5', 'Taurine, certified reference material, TraceCERT(R)', 'F2191-0280', 'Z248489432', 'Taurine, cell culture tested, meets USP testing specifications', 'Taurine, United States Pharmacopeia (USP) Reference Standard', 'Taurine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Taurine Hydrochloride', 'Taurine-[13C2]', '2-aminoethanesulfonic acid.', 'STL197941', 'T-130', 'taurine', 'Taurine', '107-35-7']	125.014664	-1.1670999999999996	both	mcebio	pluskal_mce_1D3_K10_id
FBPFZTCFMRRESA-KVTDHHQDSA-N	FBPFZTCFMRRESA	OCC(O)C(O)C(O)C(O)CO	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	D-mannitol	['D-mannitol', 'mannitol', '69-65-8', 'Mannite', 'Osmitrol', 'Manna sugar', '87-78-5', 'Cordycepic acid', 'Osmofundin', 'Resectisol', 'Diosmol', 'Mannit', 'Mannazucker', 'Mannidex', 'Mannigen', 'Mannistol', 'Invenex', 'Isotol', 'Osmosal', 'Marine Crystal', 'Maniton-S', 'D-(-)-Mannitol', 'Bronchitol', 'Mannitol, D-', '(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol', 'Mannogem 2080', '(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol', 'DL-Mannitol', 'Mannitol 5%', 'Mannitol (VAN)', 'Aridol', 'Mannitol 10%', 'Mannitol 15%', 'Mannitol 20%', 'Osmitrol 5% In Water', 'Osmitrol 10% In Water', 'Osmitrol 15% In Water', 'Osmitrol 20% In Water', 'SDM No. 35', 'Hexahydroxyhexane', 'Resectisol In Plastic Container', 'Mannitol (USP)', 'Mannitol 5% In Plastic Container', 'NCI-C50362', 'Mannitol 10% In Plastic Container', 'Mannitol 15% In Plastic Container', 'Mannitol 20% In Plastic Container', 'CCRIS 369', 'Mannitolum', 'HSDB 714', 'Manitol', 'CHEBI:16899', 'BRN 1721898', 'Maniton s', 'Mannitol;Mannite', 'UNII-3OWL53L36A', 'Mannitol [USP]', 'NSC 407017', '3OWL53L36A', 'INS NO.421', 'OSMITROL 5% IN WATER IN PLASTIC CONTAINER', 'DTXSID1023235', 'OSMITROL 10% IN WATER IN PLASTIC CONTAINER', 'OSMITROL 15% IN WATER IN PLASTIC CONTAINER', 'OSMITROL 20% IN WATER IN PLASTIC CONTAINER', 'INS-421', 'E-421', 'MFCD00064287', 'NSC-407017', 'E421', 'DTXCID603235', '133-43-7', 'mannitol-d', 'DTXSID30858955', '4-01-00-02841 (Beilstein Handbook Reference)', 'Mannitol [USAN]', '1,2,3,4,5,6-Hexanehexol', 'manita', 'NCGC00164246-01', 'MANNITOL (II)', 'MANNITOL [II]', 'Mannidex 16700', 'E 421', 'MANNITOL (MART.)', 'MANNITOL [MART.]', 'MANNITOL (USP-RS)', 'MANNITOL [USP-RS]', 'MTL', 'MANNITOL 25%', 'MANNITOL (EP IMPURITY)', 'MANNITOL [EP IMPURITY]', 'rel-(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol', 'MANNITOL (EP MONOGRAPH)', 'MANNITOL [EP MONOGRAPH]', 'MANNITOL (USP MONOGRAPH)', 'MANNITOL [USP MONOGRAPH]', 'D-Mannit', 'CAS-69-65-8', 'ISOMALT IMPURITY B (EP IMPURITY)', 'ISOMALT IMPURITY B [EP IMPURITY]', 'Osmitrol (TN)', 'SMR000857324', 'SR-01000838849', 'D-Mannitol, EP, USP grade', 'NSC 9256', 'EINECS 200-711-8', 'EINECS 201-770-2', 'Cordycepate', 'D-mitobronitol', 'MANNITOL 10% W/ DEXTROSE 5% IN DISTILLED WATER', 'AI3-19511', 'Mannit p', 'NSC407017', 'D-?Mannitol', 'Bronchitol (TN)', '(D)-mannitol', 'Mannitol 25', 'Mannitol 35', 'Mannitol 60', 'D(-)Mannitol', 'Mannitol,(S)', 'Pearlitol 25 c', 'Pearlitol 50 c', 'Mannitol m300', 'Pearlitol 160 c', 'Mannitol 200', 'Mannitol 300', 'Pearlitol 200 sd', 'Pearlitol 300 dc', 'Mannitol 2080', 'D-Mannit 1000 microg/mL in Methanol', 'ARIDOL KIT', 'D-Mannitol (Osmitrol)', 'D-Mannitol (JP17)', 'MANNITOL [HSDB]', 'MANNITOL [INCI]', 'MANNITOL [FCC]', 'MANNITOL 15% W/ DEXTROSE 5% IN SODIUM CHLORIDE 0.45%', 'MANNITOL 5% W/ DEXTROSE 5% IN SODIUM CHLORIDE 0.12%', 'Crystalline mannitol fine', 'MANNITOL [MI]', 'MANNITOL [VANDF]', 'D-Mannitol, ACS reagent', 'D-Mannitol, >=98%', 'M0044', 'D-MANNITOL [JAN]', 'SCHEMBL919', 'bmse000099', 'CHEMBL689', 'Epitope ID:114705', 'MANNITOL [WHO-DD]', 'Isomalt impurity, mannitol-', 'GD11 Rx SCM C5', 'Crystalline mannitol standard', 'D-MANNITOL [WHO-IP]', 'ED1D1E61-FEFB-430A-AFDC-D1F4A957FC3D', 'MLS001335977', 'MLS001335978', 'D-Mannitol, Biochemical grade', 'Crystalline mannitol extra-fine', 'MANNITOL [ORANGE BOOK]', 'D-Mannitol, AR, >=99%', 'D-Mannitol, LR, >=99%', 'CHEBI:29864', 'CURESTEM CELL HEALER C20', 'FBPFZTCFMRRESA-KVTDHHQDSA-N', 'MANNITOLUM [WHO-IP LATIN]', 'DTXCID001324372', 'HMS2230N11', '287100-73-6', 'AMY33410', 'Aridol Bronchial Challenge Test Kit', 'HY-N0378', 'Tox21_112092', 'Tox21_201487', 'Tox21_300483', 'POTASSIUMNONAFLUORO-T-BUTOXIDE', 'AKOS006280947', 'D-Mannitol, plant cell culture tested', 'Tox21_112092_1', 'BCP9000575', 'CCG-266445', 'D-Mannitol, BioXtra, >=98% (GC)', 'DB00742', 'D-Mannitol, NIST(R) SRM(R) 920', 'NCGC00164246-03', 'NCGC00164246-04', 'NCGC00164246-05', 'NCGC00254277-01', 'NCGC00259038-01', '85085-15-0', 'AC-12776', 'AC-14054', 'AS-30501', 'D-Mannitol, tested according to Ph.Eur.', 'D-Mannitol, p.a., 96.0-101.5%', 'D-Mannitol, SAJ first grade, >=99.0%', 'SORBITOL-MANNITOL COMPONENT MANNITOL', 'D-Mannitol, SAJ special grade, >=99.0%', 'NS00068035', 'S2381', 'SW220287-1', 'MANNITOL COMPONENT OF SORBITOL-MANNITOL', 'C00392', 'D00062', 'EN300-212188', 'AB00443917_06', 'ISOMALT IMPURITY, MANNITOL- [USP IMPURITY]', 'ISOMALT IMPURITY, MANNITOL-(USP IMPURITY)', 'Q407646', 'Q-101039', 'SR-01000838849-3', 'SR-01000838849-4', 'D-Mannitol, ACS reagent, for microbiology, >=99.0%', 'LACTITOL MONOHYDRATE IMPURITY C [EP IMPURITY]', 'D-Mannitol, meets EP, FCC, USP testing specifications', 'Mannitol, European Pharmacopoeia (EP) Reference Standard', 'Z1198149813', 'D-Mannitol, BioUltra, >=99.0% (sum of enantiomers, HPLC)', 'Mannitol, United States Pharmacopeia (USP) Reference Standard', 'D-Mannitol, >=99.9999% (metals basis), for boron determination', 'Mannitol, Pharmaceutical Secondary Standard; Certified Reference Material', 'WURCS=2.0/1,1,0/[h1122h]/1/', 'Mannitol; Mannite', 'D-mannitol', 'D-Mannitol', '69-65-8']	182.079038	-3.5854000000000004	negative	mcebio	pluskal_mce_1D3_K10_id
VVIAGPKUTFNRDU-STQMWFEESA-N	VVIAGPKUTFNRDU	Nc1nc(=O)c2c(NCC(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1	Nc1nc(=O)c2c(NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1	80433-71-2	['80433-71-2', 'Levoleucovorin (Calcium)', 'Calcium levofolinate', 'LEVOLEUCOVORIN CALCIUM', 'Isovorin', 'Elvorine', 'L-Leucovorin calcium', 'calcium (6s)-folinate', 'Levofolinate calcium', 'Calcium levofolinate (6s,l)', 'Levoleucovorin calcium [USAN]', 'CL 307,782', 'Calcium levofolinate (Calcium Folinate)', 'CL-307782', 'Calcium levofolinate (INN)', 'Calcium levofolinate [INN]', 'Levofolinate calcium (JAN)', 'calcium;(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate', 'Levoleucovorin calcium (USAN)', 'calcium levofolinate hydrate', 'LEVOFOLINATE CALCIUM [JAN]', '778XL6VBS8', 'Folinic acid l-form calcium salt', 'Isovorin (TN)', 'Calcium N-(p-((((6S)-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamate (1:1)', 'Fusilev (TN)', 'SCHEMBL467144', 'CHEMBL1908361', 'DTXSID3045564', 'L-Glutamic acid, N-(4-(((2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, calcium salt (1:1), (S)-', 'CALCIUM LEVOFOLINATE [MART.]', 'MFCD08704249', 'CALCIUM LEVOFOLINATE [WHO-DD]', 'LEVOLEUCOVORIN CALCIUM [VANDF]', 'AKOS025401656', 'AC-24017', 'CL307782', 'HY-13667', 'LEVOLEUCOVORIN CALCIUM [ORANGE BOOK]', 'FOLINIC ACID L-FORM CALCIUM SALT [MI]', 'D04715', 'EN300-19766518', 'W-60274', 'Q27266563', '(-)-5-FORMYL-(6S)-TETRAHYDROFOLATE CALCIUM SALT', 'calcium (2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate', 'calcium (S)-2-(4-(((S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methylamino)benzamido)pentanedioate', 'Calcium levofolinate; CL307782', '80433-71-2', 'Levoleucovorin (Calcium)', '80433-71-2']	473.165896	-1.4083599999999972	positive	mcebio	pluskal_mce_1D3_K10_id
SQVRNKJHWKZAKO-LUWBGTNYSA-N	SQVRNKJHWKZAKO	CC(=O)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O	5-(Acetylamino)-3,5-Dideoxy-D-glycero-D-galacto-2-nonulopyranosonic Acid	['5-(Acetylamino)-3,5-Dideoxy-D-glycero-D-galacto-2-nonulopyranosonic Acid', '5-(Acetylamino)-3,5-Dideoxy-D-glycero-D-galacto-2-nonulosonic Acid', '5-(Acetylamino)-3,5-Dideoxy-D-glycero-D-galacto-non-2-nonulosonic Acid', '5-(Acetylamino)-3,5-Dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic Acid', '5-n-acetyl-neuraminic acid', 'D-glycero-5-acetamido-3,5-dideoxy-D-galacto-Non-2-ulo-pyranosonic Acid', 'N-Acetyl-Neuraminic Acid', 'N-Acetylneuraminic Acid', 'Neu5Ac', 'NeuAc', 'N-acetylneuraminate', '131-48-6', 'O-sialic acid', 'Acidium aceneuramicum', 'Neuraminic acid, N-acetyl-', 'CHEMBL4280954', 'CHEBI:17012', 'NSC 111756', '5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid', 'Acid, Sialic', '5-N-Acetylneuraminic acid', 'N Acetylneuraminic Acid', '489-46-3', 'Acid, N-Acetylneuraminic', 'NSC111756', '5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid', 'bmse000057', 'Epitope ID:146100', 'SCHEMBL236448', 'BDBM50468556', 'AKOS025311078', 'C00270', 'A806270', 'F_FULL_00010000000000_GS_6869', 'WURCS=2.0/1,1,0/(Aad21122h-2x_2-6_5*NCC/3=O)/1/', '5-(acetylamino)-3,5-dideoxy-d-glycero-d-galacto-2-nonulosonicaci;Galactononulosonic acid', '(4S,5R,6R)-5-acetamido-2,4-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid', '(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid', 'Acide aceneuramique', 'WURCS=2.0/1,1,0/[Aad21122h-2x_2-6_5*NCC/3=O]/1/', '6alpha-[(1R,2R)-1,2,3-Trihydroxypropyl]-5beta-(acetylamino)-2,4alpha-dihydroxytetrahydro-2H-pyran-2-carboxylic acid', 'NANA; Lactaminic acid', '5-(Acetylamino)-3,5-Dideoxy-D-glycero-D-galacto-2-nonulopyranosonic Acid', 'N-Acetylneuraminic acid', '131-48-6']	309.105981	-3.871799999999997	both	mcebio	pluskal_mce_1D3_K10_id
UOZODPSAJZTQNH-LSWIJEOBSA-N	UOZODPSAJZTQNH	NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O	paromomycin	['paromomycin', 'catenulin', 'Aminosidin', 'Neomycin E', 'Hydroxymycin', 'AMINOSIDINE', 'Monomycin A', 'Crestomycin', 'Estomycin', 'Paucimycin', '7542-37-2', 'Paromomycin I', 'Zygomycin A1', 'Paromomycine', 'Gabromycin', 'Humatin', 'Quintomycin C', 'Paramomycin Sulfate', 'Paromomicina', 'Paromomycinum', 'Paucimycinum', 'Antibiotic 503-3', 'Gabbromycin', 'Paromomycin [INN]', 'Antibiotic SF 767B', 'Paromomycin (INN)', 'R 400', '61JJC8N5ZK', 'ANTIBIOTIC SF-767B', 'Amminosidin', 'Humycin', 'Aminosidine I', 'CHEBI:7934', '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol', 'R-400', 'Antibiotic 2230D', 'paramomycin sulphate', 'Hydroxymycin sulfate', '134235-09-9', 'Paramomycin', 'Monomycin', 'Paromomycin (TN)', 'Paromomycin sulfate Rx346208', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-(((2R,3S,4R,5S)-5-(((1R,2R,3S,5R,6S)-3,5-diamino-2-(((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-hydroxycyclohexyl)oxy)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)oxy)tetrahydro-2H-pyran-3,4-diol', 'Aminosidine, sulfate', 'hATT & Paromomycin', 'Paromomycin [INN:BAN]', 'UNII-61JJC8N5ZK', 'Paromomycine [INN-French]', 'Paromomycinum [INN-Latin]', 'Paromomicina [INN-Spanish]', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-tetrahydropyran-3,4-diol', 'EINECS 231-423-0', 'BRN 0072285', 'SF 767B; Catenulin; Crestomycin; Gabbromicina', 'Human .alpha.-1-antitrypsin & Paromomyin', 'PAROMOMYCIN [MI]', 'PAROMOMYCIN [VANDF]', 'SCHEMBL4072', 'PAROMOMYCIN [WHO-DD]', '4-18-00-07534 (Beilstein Handbook Reference)', 'CHEMBL370143', 'DTXSID8023424', 'GTPL12160', 'AKOS030489917', 'DB01421', 'Paromomycin Deuterated Acetic Acid Salt', 'NCGC00166210-02', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-beta-D-ribofuranosyl-(1-5))-2-deoxy-', 'O-2-Amino-2-deoxy-.alpha.-D-glucopyranosyl-(1->4)-O-[O-2,6-diamino-2,6-dideoxy-.beta.-L-idopyranosyl-(1->3)-.beta.D-ribofuranosyl(1->5)]-2-deoxy-D-streptamine', 'NS00003180', 'C00832', 'D07467', 'EN300-122625', 'AB00639998_04', 'NEOMYCIN SULFATE IMPURITY E [EP IMPURITY]', 'Q415625', 'PAROMOMYCIN I; AMMINOSIDIN; CATENULIN; CRESTOMYCIN; MONOMYCIN A; NEOMYCIN E', '(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-.beta.-L-idopyranosyl-(1->3)-O-.beta.-D-ribofuranosyl-(1->5)-O-(2-amino-2-deoxy-.alpha.-D-glucopyranosyl-(1-.4))-2-deoxy-', 'D-STREPTAMINE, O-2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-', 'DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXYSTREPTAMINE', 'O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXYSTREPTAMINE', 'O-2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-D-STREPTAMINE', 'Streptamine, O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-O-beta-D-ribofuranosyl-(1-5)-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4))-2-deoxy-', 'Gabbromicina', '1263-89-4', 'Paromomycin (sulfate)', 'Paromomycin sulfate', 'Paromomycin sulfate salt', 'Aminosidine sulfate', 'Gabbroral', 'Aminosidin sulfate', 'Farmiglucin', 'Farminosidin', 'Aminoxidin', 'Humagel', 'Sinosid', 'Aminosidine sulphate', 'Paromomycin sulphate', '845NU6GJPS', 'Paromomycin, sulfate (1:1)', '7205-49-4', 'Pargonyl', 'Fi 5853', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-(((2R,3S,4R,5S)-5-(((1R,2R,3S,5R,6S)-3,5-diamino-2-(((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-hydroxycyclohexyl)oxy)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)oxy)tetrahydro-2H-pyran-3,4-diol sulfate', 'Humycin sulfate', 'NSC-758421', '(2S,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((2R,3S,4R,5S)-5-(((1R,2R,3S,5R,6S)-3,5-diamino-2-(((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-hydroxycyclohexyl)oxy)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)oxy)tetrahydro-2H-pyran-3,4-diol sulfate(1:x)', 'Paromomycin sulphates', 'Paromomycinsulfatesalt', 'Aminosidine sulfate;Paromomycin sulfate salt', 'MFCD00079278', 'Paromomycin sulfate [JAN]', 'UNII-845NU6GJPS', 'Paramicina', 'Paricina', 'Paromomycin sulfate [USP:JAN]', '1600 Antibiotic', 'EINECS 215-031-7', 'Humatin (TN)', 'Paromomycine sulphate', 'ESTOMYCIN SULFATE', 'CRESTOMYCIN SULFATE', 'NCGC00166210-01', 'CAS-1263-89-4', 'SCHEMBL3355', 'Paromomycin sulphate (1:1)', 'MLS000028384', 'PENICILLAMINE [WHO-IP]', 'CHEBI:7935', 'Paromomycin sulfate (JAN/USP)', 'CHEMBL2206196', 'DTXCID0027806', 'DTXSID5047829', 'PAROMOMYCIN SULFATE [MI]', 'DTXSID601335979', 'PAROMOMYCIN SULFATE [VANDF]', 'HY-B0956', 'PAROMOMYCIN SULFATE [MART.]', 'EINECS 230-575-5', 'Tox21_112349', 'PAROMOMYCIN SULFATE [USP-RS]', 'PAROMOMYCIN SULFATE [WHO-DD]', 'PAROMOMYCIN SULFATE [WHO-IP]', 's4183', 'PENICILLAMINUM [WHO-IP LATIN]', 'AKOS015855755', 'AKOS016009094', 'CCG-270398', 'CS-4433', 'FI-5853', 'KS-1378', 'NSC 758421', 'PAROMOMYCIN SULFATE [ORANGE BOOK]', 'SMR000058551', 'PAROMOMYCIN SULFATE [USP MONOGRAPH]', 'PAROMOMYCINI SULFAS [WHO-IP LATIN]', 'D00868', 'EN300-122766', 'Q-201537', 'Q27269495', 'Z1551627167', 'hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol;sulfuric acid', 'Paromomycin sulfate, Antibiotic for Culture Media Use Only', '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside sulfate', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol; sulfuric acid', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXY-, SULFATE (1:1)', 'D-STREPTAMINE, O-2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-, SULFATE (SALT)', 'D-STREPTAMINE, O-2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-, SULPHATE (SALT)', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-beta-D-ribofuranosyl-(1-5))-2-deoxy-, sulfate (salt)', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1.fwdarw.3)-beta-D-ribofuranosyl-(1.fwdarw.5))-2-deoxy-, sulfate (salt)', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-1-(1-4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-O-beta-D-ribofuranosyl-(1-5))-2-deoxy-, sulfate (1:1) (salt)', 'O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXYSTREPTAMINE SULFATE (SALT)', 'O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXYSTREPTAMINE SULPHATE (SALT)', 'O-2,6-Diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-O-beta-D-ribofuranosyl-(1-5)-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4))-2-deoxystreptamine sulfate (salt)', 'Aminosidine (sulfate)', 'paromomycin', 'Paromomycin (sulfate)', '1263-89-4']	615.296301	-8.861700000000015	missing	mcebio	pluskal_mce_1D3_K10_id
VSQQQLOSPVPRAZ-RRKCRQDMSA-N	VSQQQLOSPVPRAZ	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F	Trifluridine	"['Trifluridine', 'TRIFLUOROTHYMIDINE', '70-00-8', 'Viroptic', '5-Trifluorothymidine', 'Trifluoromethyldeoxyuridine', 'F3DThd', 'Trifluridina', 'Trifluridinum', 'Virophta', '5-(Trifluoromethyl)deoxyuridine', 'F3TDR', 'TFDU', '5-Trifluoromethyl-2-deoxyuridine', 'Trifluorothymine deoxyriboside', ""5-Trifluoromethyl-2'-deoxyuridine"", 'Trifluridinum [INN-Latin]', 'Trifluridina [INN-Spanish]', ""2'-Deoxy-5-trifluoromethyluridine"", '1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione', ""5-Trifluoro-2'-deoxythymidine"", 'alpha,alpha,alpha-Trifluorothymidine', 'NSC 75520', 'CCRIS 2348', 'Trifluridine (Viroptic)', 'NSC 529182', ""2'-Deoxy-5-(trifluoromethyl)uridine"", 'Thymidine, alpha,alpha,alpha-trifluoro-', ""Uridine, 2'-deoxy-5-(trifluoromethyl)-"", 'UNII-RMW9V5RW38', 'EINECS 200-722-8', 'F3T', 'RMW9V5RW38', 'BRN 0568095', 'DTXSID4046602', 'CHEBI:75179', 'HSDB 8126', 'MFCD00006534', 'NSC-75520', 'NSC-529182', 'CHEMBL1129', 'MLS000028361', 'Trifluridine [USAN:USP:INN]', 'DTXCID2026602', 'NSC75520', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-ribofuranosyl)-5-(trifluoromethyl)-', 'TAS-102 COMPONENT TRIFLURIDINE', 'TRIFLURIDINE COMPONENT OF LONSURF', 'S-95005 COMPONENT TRIFLURIDINE', 'Fluridine', 'SMR000058583', 'Trifluridinum (INN-Latin)', 'Trifluridina (INN-Spanish)', 'TRIFLURIDINE (MART.)', 'TRIFLURIDINE [MART.]', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'TRIFLURIDINE (USP-RS)', 'TRIFLURIDINE [USP-RS]', 'Trifluridine (USAN:USP:INN)', 'TRIFLURIDINE (EP MONOGRAPH)', 'TRIFLURIDINE [EP MONOGRAPH]', 'TRIFLURIDINE (USP MONOGRAPH)', 'TRIFLURIDINE [USP MONOGRAPH]', ""5-(Trifluoromethyl)-2'-deoxyuridine"", 'CF3dUrd', 'Viroptic (TN)', 'Trifluridin', 'triflorothymidine', 'NSC529182', ""5 Trifluoromethyl 2' deoxyuridine"", 'CAS-70-00-8', 'NCGC00166323-01', 'HS-0007', 'Trifluridinum (Latin)', 'Opera_ID_1810', '5-Trifluoromethylthymidine', 'TRIFLURIDINE [MI]', 'TRIFLURIDINE [INN]', 'TRIFLURIDINE [JAN]', 'Trifluoromethyl Deoxyuridine', 'TRIFLURIDINE [USAN]', 'cid_6256', 'SCHEMBL3479', 'TRIFLURIDINE [VANDF]', 'MLS001148248', 'MLS006010219', 'TRIFLURIDINE [WHO-DD]', 'Trifluridine (JAN/USP/INN)', 'GTPL8697', 'cid_6708818', 'S01AD02', 'HMS2233N19', 'HMS3715C14', 'TRIFLURIDINE [ORANGE BOOK]', ""5-trifluoromethyl-2''-deoxyuridine"", 'BCP09147', 'HY-A0061', 'Tox21_112411', 'BDBM50132298', 'Trifluorothymidine, >=99% (HPLC)', 'AKOS015919482', 'Tox21_112411_1', 'CCG-221056', 'CS-1602', 'DB00432', 'NCGC00166323-02', 'NCGC00166323-16', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione', 'BP-58659', 'SRI-10817-12', 'SRI-10817_14', 'AM20100660', 'S1778', 'SW199522-2', 'T2511', 'D00391', 'Thymidine, .alpha.,.alpha.,.alpha.-trifluoro-', 'A836733', 'EN300-24409722', 'SR-01000721911', 'J-700255', 'J-700357', 'Q2359590', 'SR-01000721911-2', 'BRD-K03243820-001-12-1', 'BRD-K03243820-001-25-3', 'Trifluridine, British Pharmacopoeia (BP) Reference Standard', 'Trifluridine;FTD;5-Trifluorothymidine;NSC 529182;NSC 75520', 'Trifluridine, United States Pharmacopeia (USP) Reference Standard', '1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione', '1-((2R,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-trifluoromethyl-1H-pyrimidine-2,4-dione', '733030-01-8', 'Trifluridine/tipiracil hydrochloride mixture', 'TAS-102', 'Trifluridine', 'Trifluridine/tipiracil hydrochloride mixture', '733030-01-8']"	296.062006	0.94117	negative	mcebio	pluskal_mce_1D3_K11_id
CGGWHBLPUUKEJC-YMWSYRNLSA-N	CGGWHBLPUUKEJC	CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C	C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	11-oxo-Mogroside V	['11-oxo-Mogroside V', '126105-11-1', '19-Norlanost-5-en-11-one, 24-[(O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->6)]-beta-D-glucopyranosyl)oxy]-3-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-25-hydroxy-9-methyl-, (3beta,9beta,10alpha,24R)-', 'HY-N0501', 'CS-6011', '1ST40194', 'AC-34966', 'MS-32090', 'PD057816', '11-Oxomogroside V', '11-oxo-Mogroside V', '11-oxo-mogroside V', '126105-11-1']	1284.635027	-5.1994000000000105	missing	mcebio	pluskal_mce_1D3_K11_id
LIQODXNTTZAGID-OCBXBXKTSA-N	LIQODXNTTZAGID	COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OP(=O)(O)O	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O	ETOPOSIDE PHOSPHATE	"['ETOPOSIDE PHOSPHATE', '117091-64-2', 'Etopofos', 'Etophos', 'Etopophos', 'Vepeside', 'Etopophos Preservative Free', 'BMY 40481', 'BMY-40481', ""Etoposide 4'-Phosphate"", 'Etoposide phosphate [USAN]', 'UNII-528XYJ8L1N', '528XYJ8L1N', 'VP16', 'Etoposide phosphate (USAN)', ""4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside), 4'-(dihydrogen phosphate)"", 'ETOPOSIDE PHOSPHATE (MART.)', 'ETOPOSIDE PHOSPHATE [MART.]', 'ETOPOSIDE PHOSPHATE (USP-RS)', 'ETOPOSIDE PHOSPHATE [USP-RS]', ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5-(3,5-dimethoxy-4-(phosphonooxy)phenyl)-9-((4,6-O-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-, (5R-(5alpha,5abeta,8aalpha,9beta(R*)))-"", 'ETOPOSIDE PHOSPHATE (USP MONOGRAPH)', 'ETOPOSIDE PHOSPHATE [USP MONOGRAPH]', 'DTXCID6028571', 'etoposide-phosphate', 'Etopophos (TN)', 'NCGC00185753-01', 'Eposin Etopophos Vepesid VP16', 'Etoposide Phosphate (Etopophos)', 'CHEMBL1200645', 'ETOPOSIDE PHOSPHATE [MI]', 'SCHEMBL13318053', 'CHEBI:135867', 'ETOPOSIDE PHOSPHATE [VANDF]', 'EX-A3595', 'BDBM50247889', 'ETOPOSIDE PHOSPHATE [WHO-DD]', 'AKOS025311200', 'ETOPOSIDE PHOSPHATE [ORANGE BOOK]', 'NCGC00185753-04', 'AS-12896', 'HY-13630', 'CS-0007496', 'D04107', 'J-003505', 'Q27260984', ""4'-DEMETHYLEPIPODOPHYLLOTOXIN 9-(4,6-O-(R)-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSIDE), 4'-(DIHYDROGEN PHOSPHATE)"", ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5-(3,5-DIMETHOXY-4-(PHOSPHONOOXY)PHENYL)-9-((4,6-O-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,8,8A,9-TETRAHYDRO-, (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.,9.BETA.(R*)))-"", ""Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5-[3,5-dimethoxy-4-(phosphonooxy)phenyl]-9-[[4,6-O-(1R)-ethylidene-?-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-, (5R,5aR,8aR,9S)-; Etoposide Phosphate; Etopofos; Etopophos"", 'MFCD00270859', '[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2', 'ETOPOSIDE PHOSPHATE', 'Etoposide phosphate', '117091-64-2']"	668.150622	-1.3716799999999971	negative	mcebio	pluskal_mce_1D3_K11_id
MQTAVJHICJWXBR-UHFFFAOYSA-N	MQTAVJHICJWXBR	CC(=O)NCCCNCCCCN	CC(=O)NCCCNCCCCN	N1-Acetylspermidine	['N1-Acetylspermidine', '14278-49-0', 'N(1)-Acetylspermidine', 'N-(3-((4-Aminobutyl)amino)propyl)acetamide', '1-N-Acetylspermidine', 'N-Acetylspermidine', 'N-[3-(4-aminobutylamino)propyl]acetamide', 'N-{3-[(4-aminobutyl)amino]propyl}acetamide', 'Acetamide, N-[3-[(4-aminobutyl)amino]propyl]-', 'CHEMBL176800', 'CHEBI:17927', 'an N-acetylspermidine', 'N-[3-[(4-Aminobutyl)amino]propyl]acetamide', 'Acetamide, N-(3-((4-aminobutyl)amino)propyl)-', 'N-(3-((4-Aminobutyl)amino)propyl)acetamide 2HCl', 'n-(3-((4-aminobutyl)amino)propyl)-acetamide', 'DJ8JN32D6Y', 'SCHEMBL183048', 'DTXSID80162175', 'BDBM50405933', 'AKOS024183045', 'N-(3-(4-Azanylbutylamino)propyl)ethanamide', 'NS00123554', 'C00612', 'A908956', 'Q3869337', 'HLG', 'ACETAMIDE,N-(3-((4-AMINOBUTYL)AMINO)PROPYL)-', 'n-{3-[(4-aminobutyl)amino]propyl}acetamide hydrochloride', '34450-16-3', 'N1-Acetylspermidine (hydrochloride)', 'N-(3-((4-Aminobutyl)amino)propyl)acetamide dihydrochloride', 'N-[3-(4-aminobutylamino)propyl]acetamide;dihydrochloride', 'N8-ACETYLSPERMIDINEDIHYDROCHLORIDE', 'Acetamide, N-(3-((4-aminobutyl)amino)propyl)-, dihydrochloride', 'Acetamide, N-[3-[(4-aminobutyl)amino]propyl]-, dihydrochloride', 'N(sup 1)-Monoacetylspermidine dihydrochloride', 'N1-Acetylspermidine Dihydrochloride', 'N(sup 1)-Acetylspermidine hydrochloride', 'N(sup 1)-acetylspermidine dihydrochloride', 'n1-acetylspermidine 2hcl', 'SCHEMBL7517784', 'MFCD00058261', 'AKOS027322130', 'HY-113056A', 'BS-16922', 'CS-0108246', 'N-(3-((4-Aminobutyl)amino)propyl)acetamide diHCl', 'N-(3-(4-aminobutylamino)propyl)acetamide dihydrochloride', 'N-[4-(3-aminopropylamino)butyl]acetamide,dihydrochloride', 'N-[3-[(4-Aminobutyl)amino]propyl]acetamide Hydrochloride (1:2)', 'N1-Acetylspermidine', 'N1-Acetylspermidine (hydrochloride)', '34450-16-3']	187.168462	-0.1588999999999986	missing	mcebio	pluskal_mce_1D3_K11_id
NHZJOSHEZUEDBO-BTNSXGMBSA-N	NHZJOSHEZUEDBO	CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1)C(=O)O	CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)O	H-Pro-His-Cys-Lys-Arg-Met-OH	['H-Pro-His-Cys-Lys-Arg-Met-OH', '159147-88-3', 'Antioxidant peptide A', '(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid', 'L-Methionine, L-prolyl-L-histidyl-L-cysteinyl-L-lysyl-L-arginyl-', 'SCHEMBL16520819', 'DTXSID30655320', 'HY-P1512', 'CS-0044610', 'L-Prolyl-L-histidyl-L-cysteinyl-L-lysyl-N~5~-(diaminomethylidene)-L-ornithyl-L-methionine', 'PHCKRM-OH', 'MFCD00672411', 'Antioxidant peptide A (TFA)', 'HY-P1512A', 'MS-31639', 'CS-0129777', 'H-Pro-His-Cys-Lys-Arg-Met-OH', 'Antioxidant peptide A (TFA)', None]	770.367984	-2.976410000000003	missing	mcebio	pluskal_mce_1D3_K11_id
GZCGUPFRVQAUEE-JGWLITMVSA-N	GZCGUPFRVQAUEE	O=CC(O)C(O)C(O)C(O)CO	O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	L-Gulose	['L-Gulose', '6027-89-0', '(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal', 'aldehydo-L-gulose', 'J96E9Q45N7', 'MFCD00136022', 'Gulose, L-', 'UNII-J96E9Q45N7', 'EINECS 227-897-3', 'L-GULOSE [MI]', 'SCHEMBL284703', 'CHEBI:37701', 'DTXSID401342718', 'GEO-04665', 's6180', 'AKOS027320511', 'HY-128394', 'CS-0099525', 'NS00082414', 'C16055', 'A869013', 'Q27117231', '655-45-8', 'WURCS=2.0/1,1,0/[o1121h]/1/', 'L-Gulose', 'L-Gulose', '6027-89-0']	180.063388	-3.3788000000000005	negative	mcebio	pluskal_mce_1D3_K11_id
TUHVEAJXIMEOSA-UHFFFAOYSA-N	TUHVEAJXIMEOSA	NC(N)=NCCCC(=O)O	NC(N)=NCCCC(=O)O	4-Guanidinobutyric acid	['4-Guanidinobutyric acid', '4-guanidinobutanoic acid', '463-00-3', 'gamma-Guanidinobutyric acid', 'gamma-guanidinobutyrate', '4-carbamimidamidobutanoic acid', '4-guanidinobutanoate', '4-(diaminomethylideneamino)butanoic acid', '4-(carbamimidamido)butanoic acid', 'Butanoic acid,4-[(aminoiminomethyl)amino]-', 'UNII-15ADP48O8Q', 'NSC-521717', '15ADP48O8Q', 'CHEBI:15728', 'EINECS 207-331-1', 'NSC521717', 'NSC 521717', '.gamma.-Guanidinobutyric acid', 'Butanoic acid, 4-((aminoiminomethyl)amino)-', 'CHEBI:86564', 'DTXSID50196785', 'N-(4-BUTANOIC ACID)GUANIDINE', 'HL 6450', '4-guanidinobutyrate', '4-((amino(imino)methyl)amino)butanoic acid', 'Butanoic acid, 4-[(aminoiminomethyl)amino]-', '|A-Guanidinobutyric acid', 'g-Guanidinobutyrate', '4-guanidinobutanoicacid', '4-[(diaminomethylidene)amino]butanoic acid', '4-guanidino butyric acid', '4-Guanidino-Butyric Acid', 'bmse000344', 'NCIStruc1_001740', 'NCIStruc2_000146', '4-(carbamimidamido)butanoate', '4-GBA', 'SCHEMBL33717', 'CHEMBL21157', 'gamma-GUANIDINEBUTYRIC ACID', '.GAMMA.-GUANIDINOBUTYRATE', 'DTXCID90119276', '4-Guanidinobutyric acid, >=98%', 'Gamma-Guanidinobutyric acid; 4-GBA', '.GAMMA.-GUANIDINEBUTYRIC ACID', 'CCG-36583', 'MFCD00037314', 'NCGC00014910', 'NCI521717', 's6137', 'AKOS006222287', 'NCGC00014910-02', 'NCGC00098011-01', 'AS-65609', 'NCI60_004267', 'HY-113286', 'CS-0059514', 'NS00014565', '4-([Amino(imino)methyl]amino)butanoic acid #', 'C01035', 'D84250', 'EN300-1268155', 'Q27457468', 'Z2952472749', 'FT-0694704', '4-Guanidinobutyric acid', '4-Guanidinobutanoic acid', '463-00-3']	145.085127	-0.8754	positive	mcebio	pluskal_mce_1D3_K11_id
MMXZSJMASHPLLR-UHFFFAOYSA-N	MMXZSJMASHPLLR	O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1c-2[nH]c(C(=O)O)c1	O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1c-2[nH]c(C(=O)O)c1	pyrroloquinoline quinone	['pyrroloquinoline quinone', '72909-34-3', 'methoxatin', '4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid', 'Coenzyme pqq', 'Pyrrolo-quinoline quinone', 'Methoxatine', 'Pyrroloquinoline-quinone', '4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid', 'PQQ', 'PQQ;Methoxatin', 'CHEBI:18315', '4,5-dioxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid', '47819QGH5L', '4,5-Dihydro-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid', 'pyrroloquinolinedione tricarboxylic acid', '2,7,9-Tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione', 'Pqq coenzyme', 'Pqq cofactor', '1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-', '4,5-Dihydro-4,5-dioxo-1H-pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid', 'UNII-47819QGH5L', 'Methoxantin', '2,7,9-Tricarboxypyrroloquinoline quinone', 'C14H6N2O8', '1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-', '2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone', 'Pyroquinoline Quinone', 'Pyrroloquinoline dione', '4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid', 'Pyrroloquinoline quinone/PQQ', 'Pyrroloquinolinequinone(PQQ)', 'SCHEMBL37975', 'Pyrroloquinoline Quinone (PQQ)', 'CHEMBL1235421', 'DTXSID3041162', 'SCHEMBL21049248', 'MMXZSJMASHPLLR-UHFFFAOYSA-N', 'GLXC-26180', 'BCP06301', 'BDBM50575553', 'MFCD00043125', 'AKOS015920260', 'CS-W009276', 'DB03205', 'GS-6613', 'PYRROLOQUINOLINE QUINONE [INCI]', 'Pyrroloquinoline dione tricarboxylic acid', 'PYRROLOQUINOLINE QUINONE [WHO-DD]', 'PYRROLOQUINOLINEDIONE TRICARBOXYLATE', 'HY-100196', 'FT-0617182', 'NS00068569', 'P2781', 'Pyrroloquinoline quinone, >=95.0% (HPLC)', 'Pyrroloquinoline quinone, >=97.0% (HPLC)', 'C00113', 'Q414583', '4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylicacid', '2,7,9-TRICARBOXY-4,5-DIHYDRO-4,5-DIOXO-1H-PYRROLO(2,3-F)QUINOLINE', '4,5-Dioxo-4,5-dihydro-1H-pyrrolo-[2,3-f]quinoline-2,7,9-tricarboxylic acid', 'Pyrroloquinoline quinone(PQQ)', 'DB-055694', '122628-50-6', 'Pyrroloquinoline quinone (disodium salt)', 'CS-5599', 'HY-100196A', 'Pyrrolo-quinoline-quinone disodium salt', 'PYRROLOQUINOLINEQUINONEDISODIUMSALT', 'Methoxatin disodium salt, >=97.0% (HPLC)', 'PQQ (disodium salt); Methoxatin (disodium salt)', 'pyrroloquinoline quinone', 'Pyrroloquinoline quinone (disodium salt)', '122628-50-6']	330.012415	-0.10327	both	mcebio	pluskal_mce_1D3_K11_id
CDAISMWEOUEBRE-UHFFFAOYSA-N	CDAISMWEOUEBRE	OC1C(O)C(O)C(O)C(O)C1O	OC1C(O)C(O)C(O)C(O)C1O	inositol	['inositol', 'myo-inositol', 'Scyllo-inositol', 'epi-Inositol', 'Muco-Inositol', 'Allo-inositol', 'i-Inositol', '87-89-8', 'meso-Inositol', 'D-chiro-Inositol', 'Neo-inositol', '643-12-9', '1L-Chiro-inositol', 'D-(+)-chiro-Inositol', 'cis-Inositol', '488-59-5', '1D-Chiro-inositol', 'Myoinositol', 'Scyllitol', 'Cyclohexane-1,2,3,4,5,6-hexaol', '6917-35-7', '488-58-4', 'cyclohexane-1,2,3,4,5,6-hexol', 'Quercinitol', '551-72-4', 'mesoinositol', 'Cocositol', 'Meat sugar', 'Myoinosite', 'Dambose', 'chiro-inositol', '41546-34-3', 'Inositene', 'Inositina', 'L-chiro-Inositol', 'Phaseomannite', 'Inosital', 'Inosite', 'Inositol, myo-', 'Iso-inositol', 'Cyclohexitol', 'Phaseomannitol', '643-10-7', 'Mesoinosit', 'Mesoinosite', 'Scyllite', 'Mesovit', 'Nucite', 'Mesol', '488-55-1', 'Cyclohexanehexol', 'D-chiro Inositol', 'Inositol, meso-', 'cis-1,2,3,5-trans-4,6-Cyclohexanehexol', 'D-myo-Inositol', '488-54-0', 'Bios I', 'Insitolum', 'Isoinositol', 'L-(-)-chiro-Inositol', '(-)-Inositol', '576-63-6', 'd-Inositol', 'L-Inositol', 'L-myo-Inositol', 'Inositol, allo-', 'Inositol, muco-', 'Inositol, i-', 'Inositol, scyllo-', 'Inositol (VAN)', 'alloinositol', 'neoinositol', 'Hexahydroxycyclohexane', 'Levoinositol', 'scyllo-Cyclohexanehexol', '1D-myo-Inositol', '1L-myo-Inositol', 'Inositol, cis-', 'Inositol, epi-', 'Inositol, neo-', 'epi-Cyclohexanehexol', '(+)-Inositol', '1,2,3,4,5,6-Cyclohexanehexol', '(-)-chiro-Inositol', 'ELND005', 'Rat antispectacled eye factor', '(1R,2R,3S,4R,5r,6S)-cyclohexane-1,2,3,4,5,6-hexaol', 'CCRIS 6745', '1,2,3,5-trans-4,6-Cyclohexanehexol, cis-', '38876-99-2', 'AZD 103', 'Chiro-inositol, (-)-', 'Inositol, myo', '(1R,2R,3S,4S,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', 'MFCD00077932', '(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol', '1,3,5/2,4,6-Hexahydroxycyclohexane', '(1R,2R,3R,4R,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', '1-L-chiro-Inositol', 'Inositol, D-chiro-', '(+)-Chiro-Inositol', 'CHEBI:17268', 'AI3-16111', 'NSC8101', '1,3,5/2,4,6-cyclohexanehexol', '1,2,3,5/4,6-Cyclohexanehexol', 'NSC 8101', 'NSC-8101', 'Chiro-inositol, (+)-', '(1R,2R,3R,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE', 'MFCD00065455', 'NSC-25142', 'NSC-55551', 'NSC404118', 'myo-Inositol;meso-Inositol', '1,2,3,4,5,6-Hexahydroxycyclohexane', 'NSC 404118', 'NSC-404118', 'J101.890F', 'J101.891D', '(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol', '63GQX5QW03', '8LQ63P85IC', '9O6Y5O4P9W', 'ELND-005', 'R1Y9F3N15A', '(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', 'DTXSID7023146', 'CHEBI:10642', 'CHEBI:23927', 'CHEBI:27372', 'CHEBI:27987', 'AZD-103', '4661D3JP8D', '6R79WV4R10', 'M94176HJ2F', 'Inositol (VAN8C', 'NSC45517', 'NSC55551', 'NSC55552', 'NSC-55552', 'NSC-55558', '1VS4X81277', 'NSC-103959', 'NSC-127230', 'INS', 'NCGC00159409-02', '(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol', '4L6452S749', '587A93P465', 'Inositol, myo- (8CI)', 'MYO-INOSITOL-1,2,3,4,5,6-D6', '1,3,4,5,6-Cyclohexanehexol', '1,3,5/4,6-Cyclohexanehexol', 'DTXCID2065254', '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol', '1,2,4/3,5,6-cyclohexanehexol', '(1R,2R,3S,4S,5S,6R)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL', 'rel-(1r,2r,3r,4r,5r,6r)-Cyclohexane-1,2,3,4,5,6-hexaol', 'rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', 'Mouse antialopecia factor', '1,2,3,4,5,6-Cyclohexanehexol #', 'cis-1,2,3,4,5,6-cyclohexanehexol', 'CAS-87-89-8', 'cis-1,3,5-trans-4,6-Cyclohexanehexol', 'SMR000857145', 'SMR000857319', 'SMR000857320', 'ELND 005', 'SR-05000001655', 'EINECS 201-781-2', 'inositols', 'UNII-63GQX5QW03', 'UNII-8LQ63P85IC', 'UNII-9O6Y5O4P9W', 'UNII-R1Y9F3N15A', 'Matezodambose', 'an inositol', 'Inositol [Nonspecific isomer]', 'UNII-4661D3JP8D', 'UNII-6R79WV4R10', 'UNII-M94176HJ2F', 'Muscle sugar', 'inositol myo-', 'UNII-1VS4X81277', '4irx', 'Inositol, chiro-', 'rac-chiro-inositol', 'UNII-4L6452S749', 'UNII-587A93P465', 'Inosital (TN)', 'Inositol (NF)', 'CBU', 'EINECS 207-681-5', 'EINECS 207-682-0', 'EINECS 209-000-7', 'EINECS 211-393-5', 'EINECS 211-394-0', 'EINECS 230-024-9', 'NSC 25142', 'EPIINOSITOL', '(+)-Epi-Inositol', 'CHIRO-INOSITOLS', 'allo-Inositol, 97%', 'Inositol [USAN:NF]', 'INOSITOL, MESO', 'Spectrum_001595', '2os9', 'INOSITOL [INCI]', 'INOSITOL [USAN]', 'INOSITOL [FCC]', 'INOSITOL [INN]', 'orthorhombic myo-inositol', 'D-(+)-Chiro Inositol', 'DL-CHIRO-INOSITOL', 'INOSITOL [MI]', 'INOSITOL (D)', 'INOSITOL (L)', 'INOSITOL [VANDF]', 'Spectrum3_001053', 'Spectrum4_001193', 'Spectrum5_000961', 'myo-Inositol, >=99%', 'INOSITOL [MART.]', 'bmse000102', 'bmse000103', 'bmse000113', 'bmse000901', 'bmse000922', 'Epitope ID:144993', 'INOSITOL [USP-RS]', 'INOSITOL [WHO-DD]', 'scyllo-Inositol, >=98%', 'SCHEMBL5831', 'SCHEMBL5832', 'SCHEMBL5969', 'NCIOpen2_008191', 'BSPBio_002606', 'KBioGR_001885', 'KBioSS_002075', 'MLS001332377', 'MLS001332378', 'MLS001335965', 'MLS001335966', 'MLS001335967', 'MLS001335968', 'SCHEMBL187278', 'SCHEMBL187397', 'SCHEMBL187796', 'SCHEMBL188106', 'SCHEMBL188237', 'SCHEMBL491333', 'SCHEMBL959404', 'SCHEMBL959405', 'CHEMBL278373', 'CHEMBL468154', 'GTPL4495', 'GTPL4645', 'GTPL4648', 'GTPL4649', 'MEGxp0_001817', 'SCHEMBL1055883', 'SCHEMBL4748543', 'SCHEMBL6378921', 'SCHEMBL6468882', 'SCHEMBL6791918', 'CHEMBL1222251', 'CHEMBL1231671', 'CHEMBL1950780', 'CHEMBL3976780', 'SCHEMBL12371461', 'SCHEMBL12377889', 'SCHEMBL12411898', 'SCHEMBL12711208', 'SCHEMBL12735687', 'SCHEMBL13058696', 'SCHEMBL13114115', 'SCHEMBL13114116', 'SCHEMBL13114128', 'SCHEMBL13207905', 'SCHEMBL13580047', 'SCHEMBL14542470', 'SCHEMBL21388397', 'ACon1_002457', 'CHEBI:22357', 'CHEBI:23311', 'CHEBI:24848', 'CHEBI:25492', 'CHEBI:27374', 'D-(+)-chiro-Inositol, 95%', 'KBio2_002075', 'KBio2_004643', 'KBio2_007211', 'KBio3_001826', 'L-(-)-chiro-Inositol, 95%', 'DTXSID30110000', 'DTXSID50905091', 'myo-Inositol, p.a., 98.0%', 'CDAISMWEOUEBRE-GNIYUCBRSA-N', 'CDAISMWEOUEBRE-GPIVLXJGSA-N', 'CDAISMWEOUEBRE-LOLGQZEGSA-N', 'CDAISMWEOUEBRE-NIPYSYMMSA-N', 'CDAISMWEOUEBRE-OQYPVSDDSA-N', '1,2,3,4,5/6-cyclohexanehexol', '1,2,3,4/5,6-cyclohexanehexol', '1,2,3/4,5,6-cyclohexanehexol', '1,2,4,5/3,6-cyclohexanehexol', 'DTXSID101028818', 'DTXSID101028820', 'DTXSID201028823', 'DTXSID301028826', 'DTXSID601028825', 'DTXSID901028824', 'HMS2091N13', 'HMS2230N03', 'HMS2235H05', 'HMS2235M23', 'HMS3369B06', 'HMS3369F20', 'HMS3373E05', 'Pharmakon1600-01500352', 'D-CHIRO-INOSITOL [USP-RS]', 'D-CHIRO-INOSITOL [WHO-DD]', 'BCP25172', 'HY-B1411', 'HY-N3021', 'MYO-INOSITOL [EP MONOGRAPH]', 'NSC25142', 'NSC55558', 'Tox21_111642', 'Tox21_302035', 'CCG-36096', 'cis-Inositol, >=98.0% (TLC)', 'MFCD00003863', 'MFCD00272608', 'MFCD00799555', 'MFCD00799556', 'MFCD01321249', 'NSC 55552', 'NSC 55558', 'NSC-45517', 'NSC103959', 'NSC127230', 'NSC757076', 's4530', 'epi-Inositol, >=98.0% (HPLC)', '1,2,3,4,5,6/0-cyclohexanetetrol', 'AKOS006240678', 'AKOS006332036', 'AKOS015895894', 'AKOS015912905', 'AKOS015912934', 'AKOS015960429', 'AKOS015960633', 'AKOS015994742', 'AKOS024318869', 'AKOS027320475', 'AKOS027327401', 'Tox21_111642_1', 'CS-4782', 'CS-W010757', 'CS-W017225', 'DB03106', 'DB13178', 'DB15350', 'HY-W010041', 'HY-W016509', 'HY-W021265', 'HY-W127726', 'J9.771C', 'KS-1284', 'KS-1420', 'NSC 103959', 'NSC 127230', 'NSC-757076', 'SB44732', 'SB45039', 'SB46764', 'SB46855', 'D-chiro-Inositol, >=98.0% (HPLC)', 'NCGC00159409-03', 'NCGC00159409-04', 'NCGC00159409-07', 'NCGC00169828-01', 'NCGC00178580-01', 'NCGC00178580-03', 'NCGC00255362-01', 'AC-11070', 'AS-10616', 'AS-68396', 'AS-68424', 'cyclohexane-1R,2R,3S,4S,5R,6S-hexol', 'LS-13189', 'NCI60_041778', 'SY060836', 'myo-Inositol, purum, >=98.0% (HPLC)', 'rac-chiro-1,2,3,4,5,6-cyclohexanehexol', 'SBI-0051369.P003', 'cis-1,2,4-trans-3,5,6-Cyclohexanehexol', 'HY-121962', 'J101.888D', 'J101.889B', 'J101.892B', 'myo-Inositol, for microbiology, >=99.0%', 'CS-0023004', 'CS-0039882', 'CS-0083766', 'CS-0185922', 'CS-0369552', 'FT-0627237', 'FT-0632208', 'FT-0632209', 'FT-0632730', 'FT-0652045', 'FT-0670351', 'FT-0670357', 'FT-0693444', 'FT-0693614', 'I0040', 'I0628', 'I0629', 'I0630', 'I0631', 'I0632', 'I0633', 'NS00007581', 'NS00074234', 'NS00079417', 'NS00079658', 'NS00080052', 'NS00080101', 'NS00080335', 'S6176', 'EN300-82941', 'myo-Inositol, BioUltra, >=99.5% (HPLC)', 'myo-Inositol, SAJ special grade, >=99.0%', 'myo-Inositol, Vetec(TM) reagent grade, 99%', 'C00137', 'C06151', 'C06152', 'C06153', 'C19891', 'D08079', 'D78450', 'D91187', 'D91188', 'D91189', 'E78671', 'EN300-658805', 'F19572', 'I-6500', 'M01914', 'T72516', 'AB00051982_13', 'EN300-7361851', 'EN300-7411506', 'A834712', 'A836375', 'A866896', 'EN300-19631206', 'EN300-19632288', 'EN300-25914216', 'Q407997', 'Q743661', 'Q-201583', 'Q2838375', 'Q2974313', 'Q3011024', 'Q3023527', 'Q3205874', 'Q3331426', 'Q3347078', 'Q3589114', 'SR-05000001655-1', 'SR-05000001655-5', 'W-202861', 'W-202862', 'W-203081', 'W-203168', 'W-203392', '1,2,4/3,5,6-Cyclohexane-1,2,3,4,5,6-hexol', '7B0CEF84-D9CE-4A88-AA7D-EC50C89387A5', '1D7A27BF-6060-4FA9-AC46-3BD18DBA406E', '220128F1-89BF-442D-AD6D-E6D1EA7BA625', 'Z1486007281', '(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2S,3r,4R,5S,6r)-cyclohexane-1,2,3,4,5,6-hexol', '(1R,2S,3s,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol', 'Inositol, United States Pharmacopeia (USP) Reference Standard', 'myo-Inositol, European Pharmacopoeia (EP) Reference Standard', '1,2,3,4,5,6-Cyclohexanehexol, (cis,cis,cis,trans,cis,trans)- #', '1,2,3,4,5,6-cyclohexanehexol, (1alpha,2alpha,3alpha,4beta,5alpha,6beta)', 'Inositol, Pharmaceutical Secondary Standard; Certified Reference Material', '1.ALPHA.,2.ALPHA.,3.BETA.,4.ALPHA.,5.BETA.,6.BETA.-CYCLOHEXANEHEXOL', '2H3', 'myo-Inositol, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture', 'Inositol NF 12', 'D-muco-Inositol', 'Inositol FCC', 'Epi-inositol, 98%', '1,2,3,4,5,6-Cyclohexanehexaol', 'D-myo-Inositol, Cell Culture Grade', 'STL453612', 'DB-051583', 'DB-051584', 'DB-054642', 'D-MYO-INOSITOL-1,2,5,6-TETRAPHOSPHATE SODIUM SALT', 'inositol', 'Scyllo-Inositol', '488-59-5']	180.063388	-3.834600000000001	negative	mcebio	pluskal_mce_1D3_K11_id
RZZPDXZPRHQOCG-OJAKKHQRSA-O	RZZPDXZPRHQOCG	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	citicholine	"['citicholine', 'citicoline', 'CDP-choline(1+)', 'CDP-choline', 'Nicholin', 'Somazina', 'Citidoline', 'Cytidoline', 'Difosfocin', 'Cyscholin', 'Haocolin', 'Niticolin', 'Recofnan', 'Recognan', 'Suncholin', 'Colite', 'Ensign', '987-78-0', 'Cytidine diphosphocholine', 'Cytidine diphosphorylcholine', 'Choline cytidine diphosphate', 'Cytidine choline diphosphate', 'cytidine diphosphate choline', 'Nicolin', 'Cereb', ""Choline 5'-cytidine diphosphate"", ""Cytidine 5'-diphosphate choline"", 'Cytidine diphosphate choline ester', 'Citifar', 'Corenalin', 'Hornbest', 'Neucolis', 'Sintoclar', 'Somazine', 'Reagin', 'Rexort', 'Audes', 'Emicholine F', 'CDP-choline (1+)', ""cytidine-5' diphosphocholine"", 'SCHEMBL8303928', 'CHEBI:49086', 'Cytidine 5-diphosphate-trihydrogen', 's5362', ""cytidine-5'-pyrophosphate-hydroxycholine"", 'PD063018', 'P-hydroxide[2-(trimethylammonio)ethyl] ester', 'Q421308', ""5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine"", '2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-N,N,N-trimethylethan-1-aminium', 'IP-302', 'Alphcolin', 'Hipercol', 'Trausan', 'Neurex', 'Neurox', 'Cytidil diphosphocholine', 'cytidine-5-diphosphocholine', 'D02CFP', ""cytidine 5'-diphosphocholine"", 'Citicolinum', 'Citicolina', 'CDP-colina', 'cyticholine', ""Cytidine 5'-diphosphoric choline"", 'Cytidindiphosphocholin', ""Cytidine 5'-(choline diphosphate)"", ""Cytidine 5'-(cholinyl pyrophosphate)"", 'citidin difosfato de colina', 'Emicholin', 'Meibis', 'CDP-cholin', 'Cytidinediphosphoric choline', ""[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM"", ""Cytidine 5'-(trihydrogen diphosphate), P'-(2-(trimethylammonio)ethyl) ester, inner salt"", 'IP 302', ""Choline cytidine 5'-pyrophosphate ester"", ""Choline, ester with cytidine 5'-pyrophosphate"", 'CDP-cholin [German]', 'CDP-colina [Spanish]', 'Startonyl', 'Ubelin', 'Citicoline [INN:JAN]', 'Citicolinum [INN-Latin]', 'Citicolina [INN-Spanish]', '536BQ2JVC7', 'CHEBI:16436', '{2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium', '2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)-N,N,N-trimethylethanaminium', 'Cytidindiphosphocholin [German]', 'Cytidine diphosphate cholin ester', 'EINECS 213-580-7', 'Citidin difosfato de colina [Spanish]', 'Cytidine 5-diphosphocholine', 'NSC 122002', 'BRN 4170138', 'UNII-536BQ2JVC7', ""Cytidine, 5'-pyrophosphate, ester with choline"", ""Cytidine 5'-(trihydrogen diphosphate), P'-[2-(trimethylammonio)ethyl] ester, inner salt"", 'Nicholin (TN)', 'Citicoline (JP17/INN)', 'cytidine diphosphate-choline', 'CDP-choline (neutral charge)', 'SCHEMBL221081', 'DTXSID9048431', 'MFCD00868097', 'AKOS025312525', 'CCG-269597', 'DB04290', 'DB12153', ""Choline, hydroxide, 5'-ester with cytidine 5'-(trihydrogen pyrophosphate), inner salt"", ""Cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester, hydroxide, inner salt"", 'C3438', 'C00307', 'D00057', 'D81851', 'EN300-7398882', 'A847982', 'W-100063', 'Q28529682', ""5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine"", ""Cytidine 5'-(trihydrogen diphosphate), P'-[2-(trimethylammonio)ethyl]ester, inner salt"", ""Cytidine diphosphate-choline; CDP-Choline; Cytidine 5'-diphosphocholine"", 'citicholine', 'Citicoline', '987-78-0']"	489.114607	-1.0792199999999987	positive	mcebio	pluskal_mce_1D3_K11_id
PMLKMGFNRKVFTQ-PEBGCTIMSA-N	PMLKMGFNRKVFTQ	CC(=O)Nc1nc(=O)n(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)cc1	CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1	N4-Acetylcytidine triphosphate	['N4-Acetylcytidine triphosphate', 'ac4CTP (sodium)', '1428903-57-4', 'SCHEMBL15668497', 'CHEBI:229512', 'AKOS040744308', 'HY-111815', 'CS-0092646', '((2R,3S,4R,5R)-5-(4-Acetamido-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', 'N4-Acetylcytidine triphosphate (sodium)', 'HY-111815A', 'CS-0097166', 'N4-Acetylcytidine triphosphate', 'N4-Acetylcytidine triphosphate (sodium)', None]	524.995077	-1.316520000000001	missing	mcebio	pluskal_mce_1D3_K12_id
NGVDGCNFYWLIFO-UHFFFAOYSA-N	NGVDGCNFYWLIFO	Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1ncc(COP(=O)(O)O)c(C=O)c1O	pyridoxal phosphate	"['pyridoxal phosphate', '54-47-7', 'Codecarboxylase', ""pyridoxal 5'-phosphate"", 'pyridoxal 5-phosphate', 'Pyridoxyl phosphate', 'Pyridoxal P', ""Pyridoxal-5'-phosphate"", '(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate', 'Biosechs', 'Hairoxal', 'Pidopidon', 'Pyromijin', 'Vitazechs', 'Hiadelon', 'Himitan', 'Phosphopyridoxal', 'Pal-P', 'Sechvitan', 'Pydoxal', 'Piodel', 'Apolon B6', 'HI-Pyridoxin', '853645-22-4', 'PYRIDOXAL-5-PHOSPHATE', 'pyridoxal-P', 'Phosphopyridoxal coenzyme', 'Vitahexin P', 'Hexermin P', 'Coenzyme B6', 'Pyridoxal monophosphate', 'Pyridoxaldehyde phosphate', 'Apolon B(sub 6)', 'PLP', 'Phosphoridoxal coenzyme', ""Pyridoxal 5'-phosphate hydrate"", 'Vitamin B6 phosphate', 'pyridoxal-5P', ""Pyridoxal 5'-(dihydrogen phosphate)"", 'Pyridoxal 5-monophosphoric acid ester', 'Vitahexin-P', 'Hexermin-P', 'Pyridoxal phosphate [JAN]', '3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde', '4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-', '3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde', ""Pyridoxal 5/'-phosphate (hydrate)"", 'Pyridoxal, 5-(dihydrogen phosphate)', '3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate', 'Pyridoxal phosphate anhydrous', '2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine-5-calcium phosphate', '4-pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-', 'CHEMBL82202', 'F06SGE49M6', 'CHEBI:18405', 'pyridoxal-phosphate', 'NSC82388', 'MFCD00006333', 'NSC-82388', 'MC-1', '[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid', '3-Hydroxy-2-methyl-5-([phosphonooxy]methyl)-4-pyridinecarboxaldehyde', 'Pyridoxal 5 inverted exclamation marka-phosphate hydrate', '2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine-5-calcium phosphate trihydrate', '(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate', 'Pyridoxalphosphate', 'C8H10NO6P', ""Pyridoxal 5'-phosphate;Pyridoxyl phosphate"", 'Sechvitan, Vitahexin P', 'NCGC00166300-01', 'Pyridoxal-5-monophosphate', 'EINECS 200-208-3', 'NSC 82388', ""Pyridoxal 5'-phosphate 5"", 'Pyridoxal phosphate (6CI)', 'UNII-F06SGE49M6', 'Vitamin B6 phosphate (ester)', 'Pyridoxal, 5-(dihydrogenphosphate)', 'SRI 2392', 'Pyridoxal  phosphate', ""P-5'-P"", 'Pridoxal-5-Phosphate', ""pyridoxal 5''-phosphate"", 'P5P', 'Pyridoxal, 5-(dihydrogen phosphate) (8CI)', '(4-Formyl-5-hydroxy-6-methyl(3-pyridyl))methyl dihydrogen phosphate', 'bmse000111', ""Pyridoxal 5'-phosphate monohydrate, vitamin B6"", 'SCHEMBL23158', 'GTPL5249', 'SGCUT00188', 'DTXSID4048351', ""Pyridoxal 5'-phosphate anhydrous"", '2-Methyl-3-hydroxy-4-formyl-5-pyridylmethylphosphoric acid', 'EX-A980', '4-Formyl-5-hydroxy-6-methyl-pyridin-3-yl)methoxyphosphonic acid', 'BCP34576', 'HY-B1744', 'PYRIDOXAL 5-PHOSPHATE [MI]', 'Pyridoxal phosphate treated .beta.-lactoglobulin from bovine whey', 'to_000077', '(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate', 'BDBM50118216', 'PYRIDOXAL PHOSPHATE [WHO-DD]', 's5311', ""pyridoxal 5''-(dihydrogen phosphate)"", 'PYRIDOXAL 5-PHOSPHATE [INCI]', 'AKOS015891654', 'Phosphoric acid mono-(4-formyl-5-hydroxy-6-methyl-pyridin-3-ylmethyl) ester', ""Pyridoxal 5'-phosphate;Codecarboxylase"", 'CCG-266929', 'CS-7767', 'DB00114', 'SB18794', ""PYRIDOXAL 5'-PHOSPHATE [VANDF]"", ""Pyridoxal 5'-phosphate hydrate, >=98%"", 'AS-19314', 'Pyridoxal 5-phosphate;Pyridoxyl phosphate', 'SY065874', 'VITAMIN B6 (PYRIDOXAL 5-PHOSPHATE)', 'Isonicotinaldehyde, 5-(dihydrogen phosphate)', 'NS00014024', 'C00018', 'F17391', 'EN300-6474442', 'Pyridoxal 5 inverted exclamation marka-phosphate', ""Pyridoxal 5'-phosphate monohydrate - Vitamin B6"", 'A841303', 'Q418957', 'SR-01000944534', 'Q-201645', 'SR-01000944534-1', 'A26BDB6A-282A-4D13-A916-7B2B215B0FD6', 'Z1741970251', '(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyldihydrogenphosphate', '(4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate', '4-Pyridinecarboxaldehyde,3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-', '4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]- (9CI)', ""Pyridoxal 5'-phosphate hydrate, powder, BioReagent, suitable for cell culture"", ""Pyridoxal 5'-phosphoric acid"", 'ACT03489', 'STL185213', 'DB-052584', 'FT-0631236', 'FT-0655876', '3-hydroxy-2-methyl-5-([phosphonooxy]methyl)-4-pyridinecarbaldehyde', 'Pyridoxal 5′-phosphate; Pyridoxyl phosphate', 'pyridoxal phosphate', 'Pyridoxal phosphate', '54-47-7']"	247.024574	-0.1091200000000001	missing	mcebio	pluskal_mce_1D3_K12_id
SSCSSDNTQJGTJT-UHFFFAOYSA-N	SSCSSDNTQJGTJT	CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21	CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21	carbazochrome	['carbazochrome', '69-81-8', 'Adrenochrome semicarbazone', 'Adrenostazin', 'Adedolon', 'Adchnon', 'Adrenochrome monosemicarbazone', 'Carbazochrom', 'Cromadrenal', 'Sangostasin', 'Sangostazin', 'Adrenoxyl', 'Adrezon', 'Adrokson', 'Adroxon', 'Cartabes', '2-(3-Hydroxy-1-methyl-6-oxo-2,3-dihydro-1H-indol-5(6H)-ylidene)hydrazinecarboxamide', 'Adrenostan', 'Cromosil', 'Adenocrome monosemicarbazone', 'NSC 73742', '3-Hydroxy-1-methyl-5,6-inodlindionsemicarbazon', 'NSC-73742', 'DTXSID3048310', '81F061RQS4', '3-Hydroxy-1-methyl-5,6-indolinedione semicarbazone', 'MFCD00130253', 'Hydrazinecarboxamide, 2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-', '(3,6-dihydroxy-1-methyl-2,3-dihydroindol-5-yl)iminourea', 'NCGC00164521-01', 'Adrenoxil', 'Cromoxin', 'Apara', '5,6-INDOLINEDIONE, 3-HYDROXY-1-METHYL-, 5-SEMICARBAZONE', 'Carbazochromum', 'Carbazocromo', 'Adrenochrome monosemicarbazone; Adrenostazin; Adrenoxyl; Adrezon', 'Carbazochrome [INN:JAN]', 'Adrenochrome monosemicarbazon', 'Carbazochromum [INN-Latin]', 'Carbazocromo [INN-Spanish]', 'EINECS 200-717-0', 'UNII-81F061RQS4', 'L 502', 'Carbazochrome,(S)', '3-Hydroxy-1-methyl-5-semicarbazono-6(5H)-indolinon', 'Adrenochromsemicarbazon', '[(Z)-(3-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene)amino]urea', 'Carbazochrome (JAN/INN)', 'CARBAZOCHROME [MI]', 'CARBAZOCHROME [INN]', 'CARBAZOCHROME [JAN]', 'CARBAZOCHROME [MART.]', 'SCHEMBL506178', 'CARBAZOCHROME [WHO-DD]', 'CHEMBL2051960', 'CHEMBL4789892', 'SCHEMBL11036230', 'CHEBI:31349', 'DTXCID00809636', 'SSCSSDNTQJGTJT-UHFFFAOYSA-N', 'XSXCZNVKFKNLPR-SDQBBNPISA-N', 'XSXCZNVKFKNLPR-UHFFFAOYSA-N', 'AMY39497', 'BCP15360', 'HY-B1587', 'NSC73742', 'Tox21_113160', 's5084', 'ZINC03871875', 'AKOS015896532', 'AKOS024319075', 'AKOS030242682', 'CCG-266833', 'DB09012', 'DS-4533', 'SB67333', 'CAS-69-81-8', 'NCGC00344541-01', 'AC-31089', 'SY057431', '5, 3-hydroxy-1-methyl-, 5-semicarbazone', 'ADRENOCHROME MONOSEMICARBAZONE [MI]', 'A0176', 'CS-0013486', 'NS00077991', 'D01864', 'H11624', 'Q1104521', 'W-104582', '5,6-dihydro-3-hydroxy-1-methyl-5,6-indolindion-5-semicarbazon', '2,3-Dihydro-3-hydroxy-1-methyl-1H-indole-5,6-dione-5-semicarbazone', '3-Hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione 5-semicarbazone #', '(E)-2-(3-hydroxy-1-methyl-6-oxo-2,3-dihydro-1H-indol-5(6H)-ylidene)hydrazinecarboxamide', '{[(5E)-3-Hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene]amino}urea', 'Hydrazinecarboxamide,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-', 'Adenocrome', '[(3-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene)amino]urea', 'carbazochrome', 'Carbazochrome', '69-81-8']	236.09094	-0.2405400000000002	missing	mcebio	pluskal_mce_1D3_K12_id
MVORZMQFXBLMHM-QWRGUYRKSA-N	MVORZMQFXBLMHM	NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O	NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O	glycyl-l-histidyl-l-lysine	['glycyl-l-histidyl-l-lysine', '49557-75-7', 'Gly-his-lys', 'Prezatide', 'L-Lysine, glycyl-L-histidyl-', 'Glycyl-histidyl-lysine', 'Iamin', 'Glycylhistidyllysine', 'Tripeptide-1', 'Liver cell growth factor', 'NSC 379527', '(S)-6-Amino-2-((S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido)hexanoic acid', 'CHEMBL1814493', 'CHEBI:75430', 'Growth-modulating peptide (human)', '39TG2H631E', 'Copper(II)ghk', 'ghk', 'Copper glycyl-histidyl-lysine', 'KOLLAREN', 'UNII-39TG2H631E', 'MFCD00036754', 'Copper Peptide(GHK-Cu, GHK-Copper)', 'NSC-379527', 'C14H24N6O4', 'Tripeptide-1/GHK', 'Gly-L-His-L-Lys', 'ORISTAR GHK', 'GLY-HIS-LYS-OH', 'GHK [MI]', 'TRIPEPTIDE-1 [INCI]', 'SCHEMBL259085', 'PC-1020 FREE BASE', 'C.P.P.', 'SCHEMBL19087235', 'DTXSID30197831', 'EX-A7713', 'HY-P0046', 'BDBM50350478', 'AKOS016003505', 'AKOS040758595', 'DB11296', 'N(2)-(N-Glycyl-L-histidyl)-L-lysine', 'AC-31946', 'BG162807', 'DS-14630', 'CS-0005654', 'NS00070865', 'I10329', 'A871782', 'Glycyl-L-Histidyl-L-Lysine (H-Gly-L-His-L-Lys-OH)', '(2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanamido]hexanoic acid', '(2S)-6-AMINO-2-[(2S)-2-(2-AMINOACETAMIDO)-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANOIC ACID', '1227510-36-2', 'Copper Peptide', 'Gly-L-His-L-Lys-OH', 'D92811', '89030-95-5', 'Copper tripeptide', 'GHK-Cu', 'GHK-CuGHK-Cu', 'HY-P0063', 'CS-0015088', 'N2-(N-glycyl-L-histidyl)-L-Lysine, copper complex', 'glycyl-l-histidyl-l-lysine', 'Copper tripeptide', '89030-95-5']	340.185903	-1.9606099999999955	negative	mcebio	pluskal_mce_1D3_K12_id
LEFRJAYXELYKGH-QDJQGUNISA-N	LEFRJAYXELYKGH	NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)O)C(=O)O	NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)O)C(=O)O	HIV-1 TAT (48-60)	['HIV-1 TAT (48-60)', 'G13949', '220408-24-2', 'HIV-1 TAT (48-60)', 'HIV-1 TAT (48-60)', None]	1720.066953	-13.23789999999988	missing	mcebio	pluskal_mce_1D3_K12_id
FRXNXDHFQYZYNA-MHWRWJLKSA-N	FRXNXDHFQYZYNA	CC1NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O	CC1NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)/C(=C\NC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O	1405-37-4	['1405-37-4', 'Capreomycin (sulfate)', 'HY-17566', '1405-37-4', 'Capreomycin (sulfate)', '1405-37-4']	652.35174	-7.2072000000000145	missing	mcebio	pluskal_mce_1D3_K12_id
NLPUTBDZNNXHCO-CGHBYZBKSA-N	NLPUTBDZNNXHCO	CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C	CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C	58-49-1	['58-49-1', 'Angiotensin II 5-valine', 'Asp-Arg-Val-Tyr-Val-His-Pro-Phe', 'Val(5)-angiotensin II', 'bovine angiotensin II', '(Val5)-Angiotensin II H-Asp-Arg-Val-Tyr-Val-His-Pro-Phe-OH', 'CHEMBL216830', 'CHEBI:48434', 'Valine angiotensin II', 'L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-valyl-L-histidyl-L-prolyl-L-phenylalanine', '(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid', 'AspArgValTyrValHisProPh', '[Val5] - ANGIOTENSIN II', 'HY-P0108', 'BDBM50048128', 'MFCD00167495', 'CS-5786', 'MS-31880', 'F85422', 'Asp-Arg-Val-Tyr-Val-His-Pro-Phe (Angiotensin II)', 'Q27121202', '[Asp1-Arg2-Val3-Tyr4-Val5-His6-Pro7-Phe8](angiotensin II)', '(Val5)-Angiotensin II (H-L-Asp-L-Arg-L-Val-L-Tyr-L-Val-L-His-L-Pro-L-Phe-OH)', '(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-17-amino-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-5,11-diisopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid', '(Val5)angiotensin II', 'Valine angiotensin II; 5-L-Valine angiotensin II', '58-49-1', 'Angiotensin II 5-valine', '58-49-1']	1031.518865	-2.331340000000007	missing	mcebio	pluskal_mce_1D3_K12_id
UZTFMUBKZQVKLK-UHFFFAOYSA-N	UZTFMUBKZQVKLK	CC(=O)NCCCC(=O)O	CC(=O)NCCCC(=O)O	4-Acetamidobutyric acid	['4-Acetamidobutyric acid', '4-acetamidobutanoic acid', '3025-96-5', '4-(Acetylamino)butanoic acid', 'N-Acetyl-4-aminobutyric acid', 'Butanoic acid, 4-(acetylamino)-', 'N-Acetyl-4-aminobutanoic acid', 'N-acetyl GABA', 'BUTYRIC ACID, 4-ACETAMIDO-', '4-Acetamidobutanoate', 'N-Acetyl-gamma-aminobutyrate', '4-acetamidobutyrate', 'gamma-Acetylaminobutyric acid', 'DF 469', 'NSC 27423', 'N4-Acetylaminobutanoate', 'N-Acetyl-.gamma.-aminobutyric acid', 'N4-Acetylaminobutanoic acid', '.gamma.-Acetylaminobutyric acid', '3A70KD310L', 'NSC-27423', 'EINECS 221-186-1', 'BRN 1762288', 'UNII-3A70KD310L', 'N-acetyl-GABA', '4-acetamidobutanoicacid', '4-(acetylamino)butyrate', '4-acetylaminobutyric acid', '4-(Acetylamino)butanoate', 'N-Acetyl-4-aminobutanoate', 'bmse000468', '4-(acetylamino)butyric acid', 'Butanoic acid, 4-acetamido-', '4-04-00-02604 (Beilstein Handbook Reference)', 'SCHEMBL285421', 'N-Acetyl-.gamma.-aminobutyrate', '4-(Acetylamino)butanoic acid #', 'CHEBI:17645', 'DTXSID50184344', 'NSC27423', 'N-Acetyl-gamma-amino-n-butyric acid', 'MFCD00020552', 's3358', 'AKOS000178808', 'CS-6350', 'N-Acetyl-.gamma.-amino-n-butyric acid', 'AS-60736', 'Butanoic acid, 4-(acetylamino)- (9CI)', 'DB-047735', 'HY-101411', 'NS00014736', 'EN300-18564', 'C02946', 'D87839', 'A820281', 'J-017846', 'Q27102497', 'Z85888803', 'C4ACB70B-84C2-4E19-A262-C25088388B3F', 'ALBB-036270', 'DF-469', 'FT-0617381', '4-Acetamidobutyric acid', '4-Acetamidobutanoic acid', '3025-96-5']	145.073893	-0.0126999999999999	both	mcebio	pluskal_mce_1D3_K12_id
KZSNJWFQEVHDMF-BYPYZUCNSA-N	KZSNJWFQEVHDMF	CC(C)C(N)C(=O)O	CC(C)[C@H](N)C(=O)O	L-valine	['L-valine', 'valine', '72-18-4', '(S)-Valine', 'H-Val-OH', '(S)-2-Amino-3-methylbutanoic acid', '(2S)-2-amino-3-methylbutanoic acid', '2-Amino-3-methylbutyric acid', '(S)-2-Amino-3-methylbutyric acid', 'L-alpha-Amino-beta-methylbutyric acid', 'Valinum [Latin]', 'Valina [Spanish]', 'valina', 'Valine (VAN)', 'Valinum', 'Butanoic acid, 2-amino-3-methyl-', 'Valine [USAN:INN]', 'L-valin', 'VALINE, L-', 'L(+)-alpha-Aminoisovaleric acid', '(S)-alpha-Amino-beta-methylbutyric acid', 'Butanoic acid, 2-amino-3-methyl-, (S)-', 'NSC 76038', '2-Amino-3-methylbutyric acid, (S)-', '2-Amino-3-methylbutanoic acid, (S)-', 'val', 'CHEBI:16414', 'UNII-HG18B9YRS7', 'EINECS 200-773-6', 'HG18B9YRS7', 'NSC-76038', '(L)-valine', '2-Amino-3-methylbutanoic acid (VAN)', 'Valine (L-Valine)', 'HSDB 7800', 'L-2-Amino-3-methylbutanoic acid', 'l-(+)-alpha-Aminoisovaleric acid', 'L-2-Aminoisovaleric Acid', 'MFCD00064220', '7004-03-7', '(S)-alpha-Aminoisovaleric acid', 'Valinum (Latin)', 'DTXSID40883233', 'EC 200-773-6', 'VALINE (II)', 'VALINE [II]', 'L-Val', 'VALINE (MART.)', 'VALINE [MART.]', 'valin', '2-aminoisovaleric acid', 'Hval', 'VALINE (EP MONOGRAPH)', 'VALINE [EP MONOGRAPH]', 'VALINE (USP MONOGRAPH)', 'VALINE [USP MONOGRAPH]', '(2S)-2-amino-3-methylbutanoate', 'alpha-aminoisovaleric acid', '2-Amino-3-methyl-butyric acid', '2-amino-3-methylbutanoate', 'Racemic valine', 'L-(+)-a-Aminoisovaleric acid', 's-valin', 'L-(+)-.alpha.-Aminoisovaleric acid', 'L-a-Amino-b-methylbutyric acid', '3h-l-valine', '(S)-a-Amino-b-methylbutyric acid', 'L-Valine;', 'L-Valine, FCC', 'Valine (USP)', '(+)-valine', 'L-Valine,(S)', '1t4s', 'L-Valine (JP17)', 'L-Valine, 99%', 'VALINE [VANDF]', 'VALINE [HSDB]', 'VALINE [INCI]', 'VALINE [USAN]', '(S)-Val', 'L-Val-4', 'L-VAL-OH', 'VALINE [INN]', 'VALINE [WHO-DD]', 'VALINE [MI]', '2-Amino-3-methylbutyrate', 'L-VALINE [FCC]', 'L-VALINE [JAN]', 'bmse000052', 'bmse000811', 'bmse000860', 'L-(+)-a-Aminoisovalerate', 'L-a-Amino-b-methylbutyrate', 'SCHEMBL8516', '(S)-A-Aminoisovaleric acid', 'L-VALINE [USP-RS]', '(S)-?-Aminoisovaleric acid', '2-Aminoisovaleric acid,(S)', 'CHEMBL43068', '(S)-a-Amino-b-methylbutyrate', 'L-(+)-alpha-Aminoisovalerate', 'L-iso-C3H7CH(NH2)COOH', 'GTPL4794', '(S)-2-Amino-3-methylbutyrate', '(S)-2-Amino-3-methylbutanoate', 'L-alpha-Amino-beta-methylbutyrate', '(S)-2-amino-3-methyl-Butanoate', 'DTXCID201022782', 'Pharmakon1600-01301009', 'HY-N0717', '(S)-alpha-Amino-beta-methylbutyrate', '(S)-2-amino-3-methyl-butyric acid', 'BDBM50463208', 'NSC760111', 's5628', '(S)-2-amino-3-methyl-Butanoic acid', 'L-Valine, 98.5-101.5%', 'AKOS015841564', 'AM82363', 'CCG-266067', 'CS-W020706', 'DB00161', 'L-Valine, 99%, natural, FCC, FG', 'NSC-760111', 'NCGC00344520-01', 'AS-12787', 'L-Valine, BioUltra, >=99.5% (NT)', 'L-Valine, SAJ special grade, >=98.5%', 'L-Valine, reagent grade, >=98% (HPLC)', 'V0014', 'EN300-52625', 'L-Valine, Vetec(TM) reagent grade, >=98%', 'C00183', 'D00039', 'L-Valine, Cell Culture Reagent (H-L-Val-OH)', 'LYSINE ACETATE IMPURITY D [EP IMPURITY]', 'M02950', 'V-1800', '(S)-(+)-2-AMINO-3-METHYLBUTYRIC ACID', 'Q483752', 'Q-100919', 'L-Valine, certified reference material, TraceCERT(R)', 'F8889-8698', 'Valine, European Pharmacopoeia (EP) Reference Standard', 'Z756430564', '1B39571B-0AE8-4A9A-AE80-4B898D11A981', 'L-Valine, dimer, meets the analytical specifications of USP', 'L-Valine, United States Pharmacopeia (USP) Reference Standard', 'L-Valine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s', 'L-Valine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'DB-029989', 'L-valine', 'L-Valine', '72-18-4']	117.078979	0.0543	missing	mcebio	pluskal_mce_1D3_K12_id
CUCSSYAUKKIDJV-FAXBSAIASA-N	CUCSSYAUKKIDJV	CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCN=C(N)N)C(N)=O	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O	Antagonist G	['Antagonist G', '115150-59-9', '(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide', 'L-Methioninamide, L-arginyl-D-tryptophyl-N-methyl-L-phenylalanyl-D-tryptophyl-L-leucyl-', 'antagonist-g', 'RWFWLM', 'RW-N(Me)F-Wlm-NH2', 'Arg-trp-N-methyl-phe-trp-leu-met-NH2', 'H-Arg-D-trp-N(Me)phe-D-trp-leu-met-NH2', 'an-tagonist g', 'Arginyl-tryptophyl-N-methylphenylalanyl-tryptophyl-leucyl-methioninamide', 'L-Arginyl-O-tryptophyl-N-methyl-L-phenylalanyl-D-tryptophyl-L-leucyl-L-methioninamide', '[Arg6,D-Trp7,9,N-MePhe8]-Substance P(6-11)', 'CHEMBL4303227', 'HY-P1185', 'MFCD00133831', 'AKOS024456877', 'L-Methioninamide, L-arginyl-O-tryptophyl-N-methyl-L-phenylalanyl-D-tryptophyl-L-leucyl-', 'MS-31778', 'CS-0028917', 'ARG-D-TRP-N-ME-PHE-D-TRP-LEU-MET-NH2', '(Arg6,D-Trp7?9,N-Me-Phe8)-Substance P (6-11)', '(S)-N-((5S,8S,11R,14S,17R)-11-((1H-indol-3-yl)methyl)-14-benzyl-5-carbamoyl-18-(1H-indol-3-yl)-8-isobutyl-15-methyl-7,10,13,16-tetraoxo-2-thia-6,9,12,15-tetraazaoctadecan-17-yl)-2-amino-5-guanidinopentanamide', 'Antagonist G', 'Antagonist G', '115150-59-9']	950.494899	1.0877300000000092	missing	mcebio	pluskal_mce_1D3_K13_id
CLCYYNXMNPDQEY-YNXRMRHRSA-N	CLCYYNXMNPDQEY	CCC(C)C(NC(=O)C1CSSCC(NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C(Cc2c[nH]cn2)NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2ccc(O)cc2)C(=O)N1)C(=O)O	CC[C@H](C)[C@H](NC(=O)C1CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCC(=O)N2)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)NC(Cc2ccc(O)cc2)C(=O)N1)C(=O)O	Urotensin II, mouse (TFA)	['Urotensin II, mouse (TFA)', 'MS-32222', 'Urotensin II, mouse (TFA)', 'Urotensin II, mouse (TFA)', None]	1632.685355	-2.964570000000034	missing	mcebio	pluskal_mce_1D3_K13_id
FSVRGWKWZIRBPC-KESUXUJOSA-N	FSVRGWKWZIRBPC	CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(N)=O	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O	HSDVHK-NH2	['HSDVHK-NH2', '848644-86-0', 'L-Lysinamide, L-histidyl-L-seryl-L-a-aspartyl-L-valyl-L-histidyl-', '(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid', 'HY-P1187', 'AKOS024458321', 'MS-31234', 'CS-0028921', 'G14305', 'HSDVHK-NH2', 'HSDVHK-NH2', '848644-86-0']	720.366721	-4.702820000000006	negative	mcebio	pluskal_mce_1D3_K13_id
LDCYZAJDBXYCGN-UHFFFAOYSA-N	LDCYZAJDBXYCGN	NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	56-69-9	['56-69-9', '5-hydroxytryptophan', '5-Hydroxy-DL-tryptophan', 'DL-5-Hydroxytryptophan', '2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid', '114-03-4', '5-HTP', 'DL-Hydroxytryptophan', '(+-)-5-Hydroxytryptophan', 'DL-5-HTP', '5-Hydroxytryptophan DL-form', 'D,L-5-hydroxytryptophan', 'Tryptophan, 5-hydroxy-', '5-hydroxy l-tryptophan', 'NSC-92523', '(+/-)-5-Hydroxytryptophan', '5-hydroxytryptophan (5-HTP)', 'CHEBI:28171', '9181P3OI6N', '5-hydroxy tryptophan', 'MFCD00005651', 'DL-Pretonine', '72572-98-6', 'Dl-oxitriptan', 'USAF CB-96', '5-hydroxytryptophan, dl-', '5-Hydroxytryptophan L form', 'HSDB 4295', 'NCI-C56644', 'Tryptophan, 5-hydroxy-, dl', '5-22-14-00278 (Beilstein Handbook Reference)', 'EINECS 200-284-8', 'Tryptophan, 5-hydroxy-, L-', 'NSC 92523', 'BRN 0088199', 'DL-Tryptophan, 5-hydroxy-', 'H-L-Trp(5-OH)-OH', 'UNII-9181P3OI6N', '5-Hydroxytryptophan #', '5-HTP/5-Hydroxytryptophan', '5-hydroxytryptophan(5-HTP)', 'SCHEMBL43242', 'MLS006011926', '2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoicacid', '(.+-.)-5-Hydroxytryptophan', 'CHEMBL162789', '5-Hydroxytryptophan, AldrichCPR', 'SCHEMBL19871232', '5-HYDROXYTRYPTOPHAN [MI]', 'DTXSID50859863', 'HMS3372G05', 'HMS3656M11', 'HMS3884H15', 'WLN: T56 BMJ D1YZVQ GQ', '5-HYDROXYTRYPTOPHAN [HSDB]', 'HY-N0122', 'NSC92523', 's2374', 'AKOS003382640', 'AKOS016050369', 'CCG-235444', 'NCGC00015526-02', 'NCGC00015526-04', 'AC-13632', 'AC-23979', 'SMR000326745', 'SY030569', 'SY048412', 'VS-03256', 'A2320', 'CS-0007832', 'NS00093559', 'SW219417-1', 'C01017', 'DL-2-Amino-3-(5-hydroxyindolyl)propionic acid', 'EN300-244707', 'H-8280', 'N88462', 'SR-01000003309', 'Q-102914', 'SR-01000003309-1', 'Q27103541', 'H-DL-Trp(5-OH)-OH', 'dl-5-Hydroxytryptophane', 'MFCD00064341', 'BBL012270', 'STK803137', 'DB-051092', 'FT-0620484', 'FT-0620490', 'FT-0620491', 'FT-0620498', 'FT-0627633', '(S)-2-Amino-3-(5-hydroxy-1H-indol-3-yl)-propionic acid;C5-Hydroxy-L-tryptophan;5-HTP;Oxitriptan', '5-HTP; DL-5-Hydroxytryptophan', '56-69-9', '5-Hydroxytryptophan', '56-69-9']	220.084792	-0.1176400000000004	negative	mcebio	pluskal_mce_1D3_K13_id
BXRLWGXPSRYJDZ-VKHMYHEASA-N	BXRLWGXPSRYJDZ	N#CCC(N)C(=O)O	N#CC[C@H](N)C(=O)O	beta-Cyano-L-alanine	['beta-Cyano-L-alanine', '6232-19-5', '3-Cyano-L-alanine', 'L-Alanine, 3-cyano-', '(2S)-2-amino-3-cyanopropanoic acid', 'L-3-Cyanoalanine', 'L-beta-Cyanoalanine', 'B75AJA4DCJ', 'H-BETA-CYANO-ALA-OH', '.beta.-Cyano-L-alanine', '(S)-2-Amino-3-cyanopropanoic acid', 'UNII-B75AJA4DCJ', 'AI3-51827', 'CHEMBL4172293', 'L-2-Amino-3-cyanopropanoic acid', 'cyanoalanine', 'L-Cyanoalanine', '3-cyano-l-ala', 'b-Cyano-L-Alanine', 'H--Cyano-Ala-OH', 'beta -cyano-L-Alanine', 'H-Ala(3-CN)-OH', 'L-.BETA.-CYANOALANINE', 'SCHEMBL149790', 'GTPL8859', 'beta-Cyano-L-alanine, >=95%', 'CHEBI:16934', 'DTXSID90977873', 'ALANINE, 3-CYANO-, L-', 'BDBM50279941', 'MFCD00021722', '(alphaS)-amino-3-cyanopropanoic acid', 'AKOS006275063', 'FD21131', 'AS-48970', 'DB-257299', 'HY-125773', 'CS-0099303', 'NS00094422', 'Propanoic acid, 2-amino-3-cyano-, (2S)-', 'C02512', 'EN300-1298414', '(S)-2-Amino-3-cyanopropionic acid (H-L-Cpa-OH)', 'Q27075129', 'A740A769-D4DF-406C-9771-A8916684F667', 'β-cyano-L-Alanine', 'beta-Cyano-L-alanine', 'β-cyano-L-Alanine', '6232-19-5']	114.042927	-0.6880200000000001	missing	mcebio	pluskal_mce_1D3_K13_id
AAWZDTNXLSGCEK-LNVDRNJUSA-N	AAWZDTNXLSGCEK	O=C(O)C1(O)CC(O)C(O)C(O)C1	O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1	quinic acid	['quinic acid', 'D-(-)-Quinic acid', '77-95-2', '(-)-quinic acid', 'Chinic acid', 'Kinic acid', 'Chinasaure', 'D-QUINIC ACID', 'L-Quinic acid', 'D(-)-Quinic acid', 'L-Quinate', '(3r,5r)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid', 'Rel-Quinic Acid', 'MFCD00003864', '(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid', 'CHEBI:17521', 'NSC1115', 'SpecPlus_000419', 'NSC59258', '(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid', '(-)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid', 'DivK1c_006515', '058C04BGYI', 'Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-', 'NSC-59258', 'Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1R-(1-alpha,3-alpha,4-alpha,5-beta))-', 'Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-', 'SDCCGMLS-0066613.P001', '1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid (1R-(1alpha,3alpha,4alpha,5beta)', 'Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1theta-(1alpha,3alpha,4alpha,5beta))-', '1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylic acid', 'Quinicacid', '(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid', 'Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1alpha,3R,4alpha,5R)-', 'D-(-)-Kinic Acid', 'D-(-)-Chinic Acid', 'EINECS 201-072-8', 'NSC 59258', 'UNII-058C04BGYI', 'Chinate', 'Kinate', '1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate', '4gui', '4iuo', 'Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha.,3R,4.alpha.,5R)-', '(-)Quinic acid', 'Quinic acid, D-', 'QIC', 'D-(-)-Quinic-acid', 'Spectrum_001413', 'Spectrum2_001790', 'Spectrum3_001349', 'Spectrum4_001867', 'Spectrum5_000434', 'QUINIC ACID [MI]', 'bmse000306', 'QUINIC ACID [INCI]', 'SCHEMBL39556', 'BSPBio_003137', 'KBioGR_002336', 'KBioSS_001893', 'SPECTRUM310018', 'MLS002207201', 'QUINIC ACID [USP-RS]', 'QUINIC ACID [WHO-DD]', 'SPBio_001719', 'CHEMBL465398', 'MEGxp0_001735', 'SCHEMBL1286207', 'SCHEMBL1286208', 'SCHEMBL7923331', 'D-(-)-Quinic acid, 98%', 'SCHEMBL23845421', 'ACon1_001963', 'KBio1_001459', 'KBio2_001893', 'KBio2_004461', 'KBio2_007029', 'KBio3_002357', 'DTXSID70998288', 'HMS3885A12', 'HY-N0464', 'NSC-1115', 'BBL033519', 'BDBM50485632', 'CCG-38438', 's3886', 'STK801928', '(-) Quinic acid, analytical standard', 'AKOS005622501', 'NCGC00178246-01', 'NCGC00178246-02', '1ST40055', 'BP-12304', 'PD087258', 'SMR001306762', 'VS-12119', 'CS-0008991', 'Q0009', 'C00296', 'D-(-)-Quinic acid, purum, >=98.0% (T)', 'EN300-197153', 'H10089', 'Q424931', 'W-203791', '883DE888-EC82-454C-B69C-8B1F9AC6DAA9', 'Z1255382952', '(1R,3R,4R,5R)-(-)-Tetrahydroxycyclohexanecarboxylic acid', '(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylicacid', '(1|A,3R,4|A,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid', '(3R,5R)-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid', 'Quinic acid, United States Pharmacopeia (USP) Reference Standard', '(-)-QUINIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', '(1alpha,3R,4alpha,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid', 'Quinic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Cyclohexanecarboxylic acid,3,4,5-tetrahydroxy-, (1.alpha.,3.alpha.,4.alpha.,5.beta.)-', 'Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha., 3.alpha.,4.alpha.,5.beta.)-', 'quinate', '36413-60-2', '1,3beta,4alpha,5alpha-Tetrahydroxycyclohexane-1alpha-carboxylic acid', 'quinic acid', 'D-(-)-Quinic acid', '77-95-2']	192.063388	-2.321400000000001	negative	mcebio	pluskal_mce_1D3_K13_id
ONYFNWIHJBLQKE-ZETCQYMHSA-N	ONYFNWIHJBLQKE	CC(N)=NCCCCC(N)C(=O)O	CC(N)=NCCCC[C@H](N)C(=O)O	L-NIL	['L-NIL', '53774-63-3', 'Lnil', 'N(6)-acetimidoyl-L-lysine', 'H-Lys(acetimidoyl)-OH', 'N-(5-amino-5-carboxypentyl)-acetamidine', 'L-N6-(1-Iminoethyl)lysine', 'n-iminoethyl-l-lysine', 'L-Lysine, N6-(1-iminoethyl)-', 'G5QA32XVN5', 'N6-(1-IMINOETHYL)-L-LYSINE', 'N(6)-acetimidoyllysine', 'epsilon-Acetimidoyllysine', 'UNII-G5QA32XVN5', 'N~6~-[(1z)-Ethanimidoyl]-L-Lysine', 'CHEMBL7889', 'N(6)-ethanimidoyl-L-lysine', 'L-N(6)-(1-iminoethyl)lysine', 'CHEBI:63971', 'L-N(omega)-(1-iminoethyl)lysine', '(2S)-2-amino-6-(1-aminoethylideneamino)hexanoic acid', 'N-(iminoethyl)-L-lysine', '6-Acetimidamido-2-aminohexanoic acid', 'N-(5-amino-5-carboxypentyl)acetamidine', 'NCGC00015566-01', 'Tocris-1139', 'Lopac-I-8021', 'N6-ethanimidoyl-L-lysine', '(L-N6-1-iminoethyl)lysine', 'SCHEMBL322091', 'L-Lysine,n6-(1-iminoethyl)-', 'DTXSID9041071', 'L-NIL;H-Lys(1-iminoethyl)-OH;N-(5-Amino-5-carboxypentyl)-acetamidine', 'SCHEMBL26908438', '.EPSILON.-ACETIMIDOYLLYSINE', 'BDBM50063300', 'MFCD00792818', 'AKOS006237613', 'CS-7870', '6-Acetimidoylamino-2-amino-hexanoic acid', 'NCGC00025026-01', '(S)-6-acetimidamido-2-aminohexanoic acid', 'HY-12116', 'MS-23013', '(S)-6-Acetimidoylamino-2-amino-hexanoic acid', 'Q27132940', 'IEL', 'L-NIL', 'L-NIL', '53774-63-3']	187.132077	-0.0542999999999997	positive	mcebio	pluskal_mce_1D3_K13_id
BHTRKEVKTKCXOH-LBSADWJPSA-N	BHTRKEVKTKCXOH	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Tauroursodeoxycholic acid	['Tauroursodeoxycholic acid', '14605-22-2', 'Tauroursodeoxycholate', 'TUDCA', 'Ursodeoxycholyltaurine', 'Taurursodiol', 'Taurolite', 'ursodoxicoltaurine', 'UR 906', 'Tauroursodesoxycholic acid', 'Ursodeoxy cholic acid', 'Taurursodiol [USAN]', '60EUX8MN5X', 'CHEMBL272427', 'CHEBI:80774', 'Ur-906', 'Taurursodiol (USAN)', 'ursodoxicoltaurine (INN)', 'URSODOXICOLTAURINE [INN]', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine', '3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid', '2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-Dihydroxy-24-Oxocholan-24-Yl]amino}ethanesulfonic Acid', 'TUDCA;UR 906;Taurolite', 'UNII-60EUX8MN5X', 'ST 24:1;O3;T', 'Ethanesulfonic acid,2-[[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine', 'TUDA', 'MFCD00065451', 'N-ursodeoxycholoyltaurine', 'Tauroursodeoxycholic Acid, Sodium Salt', 'SCHEMBL40764', 'GTPL4746', 'Tauroursodeoxycholic acid;TUDCA', 'DTXSID80932754', 'EX-A730', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid', 'HMS3885C19', 'URSODOXICOLTAURINE [WHO-DD]', 'Taurine, N-(3-alpha,7-beta-dihydroxy-5-beta-cholan-24-oyl)-,', 'BDBM50236230', 'LMST05040015', 's3654', 'Sodium tauroursodeoxycholate, >=95%', 'WHO 11388', 'AKOS040746761', 'CCG-269687', 'DB08834', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid', '2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid', 'AC-34539', 'HY-19696', 'CS-0016289', 'NS00069560', 'T1567', '3alpha,7beta-dihydroxy-5beta-cholanoyltaurine', 'D11836', 'Relyvrio (sodium phenylbutyrate + taurursodiol)', 'A808445', 'Q7688907', 'Ursodeoxycholic acid-taurin/Tauroursodeoxycholic acid', '3,7-Dihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid', '3.ALPHA.,7.BETA.-DIHYDROXY-5.BETA.-CHOLANOYLTAURINE', '2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', '2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid', 'Ethanesulfonic acid, 2-(((3-alpha,5-beta,7-beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-', 'Sodium tauroursodeoxycholate', 'TUDCA; UR 906; Taurolite', 'Tauroursodeoxycholic acid', 'Tauroursodeoxycholate', '14605-22-2']	499.296759	3.3973000000000013	both	mcebio	pluskal_mce_1D3_K13_id
XKMLYUALXHKNFT-UUOKFMHZSA-N	XKMLYUALXHKNFT	Nc1nc(=O)c2c([nH]1)n(C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O)cn2	Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)cn2	36051-31-7	"['36051-31-7', ""Guanosine 5'-triphosphate (trisodium salt)"", 'CS-3908', 'HY-12695', ""5'-GTP (trisodium salt)"", '36051-31-7', ""Guanosine 5'-triphosphate (trisodium salt)"", '36051-31-7']"	522.99066	-2.244840000000001	missing	mcebio	pluskal_mce_1D3_K13_id
AMLYAMJWYAIXIA-VWNVYAMZSA-N	AMLYAMJWYAIXIA	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C	CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	Cilengitide	['Cilengitide', '188968-51-6', '2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid', 'EMD 121974', 'EMD-121974', 'EMD-12192', 'EMD121974', 'Cyclo(L-arginylglycyl-L-alpha-aspartyl-D-phenylalanyl-N-methyl-L-valyl)', '4EDF46E4GI', 'CHEMBL429876', '2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid', 'cyclo(L-arginylglycyl-L-a-aspartyl-D-phenylalanyl-N-methyl-L-valyl)', 'Cilengitide [USAN:INN]', 'C27H40N8O7', 'UNII-4EDF46E4GI', 'cyclo-(Arg-Gly-Asp-DPhe-NMeVal)', 'NSC-707544', 'Cyclo(L-arginylglycyl-L-aspartyl-D-phenylalanyl-N-methyl-L-valyl)', 'c(RGDfMeV)', 'cyclic-Arg-Gly-Asp-D-Phe(N-methyl)Val', 'CILENGITIDE [MI]', 'CILENGITIDE [INN]', 'Cilengitide (USAN/INN)', 'CILENGITIDE [USAN]', 'CILENGITIDE [MART.]', 'cyclo(arginyl-glycyl-formylaspartyl-N-methylvalyl)', 'SCHEMBL34082', 'CILENGITIDE [WHO-DD]', 'GTPL6597', 'DTXSID9044035', 'AMLYAMJWYAIXIA-VWNVYAMZSA-N', 'CHEBI:177833', 'EX-A1775', 'Cilengitide trifluoroacetic acid salt', 'BDBM50235980', 'NSC774651', 's6387', 'AKOS024257893', 'AKOS030525213', 'CS-1211', 'cyclo(Arg-Gly-Asp-D-Phe-[N-Me]Val)', 'DB11890', 'NSC-774651', 'NCGC00386242-02', 'NCGC00386242-04', 'AC-35857', 'AS-72195', 'HY-16141', 'NS00069654', 'SW220134-1', 'A11657', 'D03497', 'A924615', 'Q1091921', 'CYCLO(L-ARGINYLGLYCYL-L-.ALPHA.-ASPARTYL-D-PHENYLALANYL-N-METHYL-L-VALYL)', '[(2S,5R,8S,11S)-5-BENZYL-11-(3-CARBAMIMIDAMIDOPROPYL)-8-ISOPROPYL-7-METHYL-3,6,9,12,15-PENTAOXO-1,4,7,10,13-PENTAAZACYCLOPENTADECAN-2-YL]ACETIC ACID', '[(2S,5R,8S,11S)-5-benzyl-11-(3-guanidino-propyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13pentaaza-cyclopentadec-2-yl]-acetic acid', '2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid', '2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid', '199807-35-7', 'Cilengitide (TFA)', 'Cilengitide trifluoroacetate', 'Cilengitide TFA salt', '2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid', 'Cilengitide (trifluoroacetate)', 'Cilengitide TFA', 'NSC 707544', 'Cilengitide (TFA salt)', 'Cilengitidetrifluoroacetate', 'C29H41F3N8O9', 'MFCD22665738', 's7077', 'CCG-270388', 'BS-15883', 'HY-16143', 'CS-0006160', 'C73784', 'EMD 121974; NSC 707544', '2-((2S,5R,8S,11S)-5-Benzyl-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid trifluoroacetate', 'EMD 121974 (TFA)', 'Cilengitide', 'Cilengitide (TFA)', '199807-35-7']	588.301996	-2.2301099999999883	both	mcebio	pluskal_mce_1D3_K14_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Citric acid bp', 'Citric acid,hydrous', 'Citric acid, hydrous', 'INS NO.330', 'INS-330', '10402-15-0', 'E-330', 'Citric acid-[13C6]', 'Citric Acid (Anhydrous)', 'citric acid (Fragrance Grade)', 'Citric Acid (Industrial Grade)', 'BBL002530', 'STK286098', '6132-04-3', 'Sodium citrate (dihydrate)', 'HY-B1610', 'CS-0013545', 'Trisodium citrate (dihydrate); Citric acid (trisodium salt dihydrate)', 'citric acid', 'Sodium citrate (dihydrate)', '6132-04-3']	192.027003	-1.2484999999999995	negative	mcebio	pluskal_mce_1D3_K14_id
JDOZJEUDSLGTLU-VWUMJDOOSA-N	JDOZJEUDSLGTLU	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O	Prednisolone phosphate	['Prednisolone phosphate', '302-25-0', 'prednisolone sodium phosphate', 'PREDNISOLONE 21-PHOSPHATE', 'prednisolone 21-monophosphate', 'Prednisolone 21-(dihydrogen phosphate)', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate', '752SY38R6C', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(dihydrogen phosphate)', '125-02-0', 'Prednisolone Phosphoric Acid', 'UNII-752SY38R6C', 'EINECS 206-120-1', 'prednisolone-sodium-phosphate', 'SCHEMBL136773', 'PREDONINE-21-PHOSPHATE', 'CHEMBL1201231', 'DTXSID7047481', 'CHEBI:145705', 'DB14631', 'PREDNISOLONE PHOSPHATE [WHO-DD]', 'EN300-7481415', 'Q27266327', '11,17-dihydroxy-21-(phosphonooxy)-Pregna-1,4-diene-3,20-dione', '11beta,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate', 'PREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-21-(PHOSPHONOOXY)-, (11.BETA.)-', '{2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}phosphonic acid', 'PSLP', 'Prednisolone (disodium phosphate)', 'Hydeltrasol', 'Pediapred', 'Prednisolone phosphate sodium', 'Phortisolone', 'Metreton', 'Orapred', 'Predair', 'Predsol', 'Inflamase Forte', 'Predair Forte', 'Disodium prednisolone 21-phosphate', 'Prednisolone 21-phosphate disodium', 'Codelsol', 'Inflamase', 'Millipred', 'Optival', 'Prednesol', 'Predsolan', 'Prozorin', 'Solucort', 'Inflamase Mild', 'Orapred ODT', 'Veripred 20', 'Prednisolone disodium phosphate', 'Sodium prednisolone phosphate', 'prednisolone 21-disodium phosphate', 'IV021NXA9J', 'NSC-759187', 'UNII-IV021NXA9J', 'Cortisate-20 (Veterinary)', 'Predonema', 'Minims', 'Cortisate-20', 'Pediapred (TN)', 'disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate', 'Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, disodium salt, (11.beta.)-', 'EINECS 204-722-9', 'Prednisolone 21-(disodium phosphate)', 'Prednisolone sodium phosphate [USP:JAN]', 'Prednisoloni natrii phosphas', 'SCHEMBL23563', 'CHEBI:8379', 'CHEMBL1201014', 'DTXSID2047480', 'BCP11881', 'sodium 2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl phosphate', 'MFCD00083682', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(disodium phosphate)', 'AKOS025310687', 'NSC 759187', 'Prednisolone 21-Phosphate Disodium Salt', 'Disodium Prednisolone 21-Phosphate, 98%', 'PREDNISOLONE (AS SODIUM PHOSPHATE)', 'Prednisolone sodium phosphate (JP17/USP)', 'PREDNISOLONE SODIUM PHOSPHATE [JAN]', 'D3918', 'PREDNISOLONE SODIUM PHOSPHATE [MART.]', 'PREDNISOLONE SODIUM PHOSPHATE [VANDF]', 'PREDNISOLONE SODIUM PHOSPHATE [USP-RS]', 'PREDNISOLONE SODIUM PHOSPHATE [WHO-DD]', 'PREDNISOLONE SODIUM PHOSPHATE [WHO-IP]', 'D00981', 'T70172', 'PREDNISOLONE 21-DISODIUM PHOSPHATE [MI]', 'PREDNISOLONE SODIUM PHOSPHATE [GREEN BOOK]', 'PREDNISOLONE SODIUM PHOSPHATE [ORANGE BOOK]', 'PREDNISOLONE SODIUM PHOSPHATE [EP MONOGRAPH]', 'PREDNISOLONE SODIUM PHOSPHATE [USP MONOGRAPH]', 'PREDNISOLONI NATRII PHOSPHAS [WHO-IP LATIN]', 'Q27280910', 'SULSTER COMPONENT PREDNISOLONE SODIUM PHOSPHATE', 'PREDNISOLONE SODIUM PHOSPHATE COMPONENT OF SULSTER', 'NEO-HYDELTRASOL COMPONENT PREDNISOLONE SODIUM PHOSPHATE', 'PREDNISOLONE SODIUM PHOSPHATE COMPONENT OF NEO-HYDELTRASOL', 'disodium 11beta,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl phosphate', '11.BETA.,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-(DISODIUM PHOSPHATE', '11beta,17alpha-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl phosphate disodium', 'Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, disodium salt, (11beta)-', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-(dihydrogen phosphate), disodium salt', 'sodium2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethylphosphate', 'Prednisolone phosphate', 'Prednisolone (disodium phosphate)', '125-02-0']	440.160005	1.6746	both	mcebio	pluskal_mce_1D3_K14_id
MOLOJNHYNHBPCW-ZETCQYMHSA-N	MOLOJNHYNHBPCW	CC(N)=NCCSCCC(N)C(=O)O	CC(N)=NCCSCC[C@H](N)C(=O)O	GW274150	['GW274150', '210354-22-6', 'GW-274150', 'L-Homocysteine, S-(2-((1-iminoethyl)amino)ethyl)-', '0ZZF1V8G63', 'CHEMBL114551', '(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid', 'UNII-0ZZF1V8G63', 'SCHEMBL120693', 'GTPL9849', 'EX-A7835', 'BDBM50086467', 'AKOS030526714', 'CS-5419', 'DB12237', 'HY-12119', 'NS00068789', '[2-[(1-iminoethyl) amino]ethyl]-L-homocysteine', 'Q27251084', '(S)-4-(2-Acetimidoylamino-ethylsulfanyl)-2-amino-butyric acid', '(2S)-2-amino-4-({2-[(1-aminoethylidene)amino]ethyl}sulfanyl)butanoic acid', '(2S)-2-AMINO-4-[(2-ETHANIMIDAMIDOETHYL)SULFANYL]BUTANOIC ACID', 'GW-274150;GW 274150', '438542-15-5', 'GW274150 (phosphate)', 'HY-12119A', 'CS-0022061', '(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid', 'GW274150', 'GW274150 (phosphate)', '438542-15-5']	219.104148	-0.1012999999999995	both	mcebio	pluskal_mce_1D3_K14_id
AVKUERGKIZMTKX-NJBDSQKTSA-N	AVKUERGKIZMTKX	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	69-53-4	['69-53-4', 'Ampicillin', 'Aminobenzylpenicillin', 'Ampicillin acid', 'Amcill', 'Tokiocillin', 'Omnipen', 'Ampicillin Anhydrous', 'Ampicilline', 'Pentrexyl', 'Principen', 'Semicillin', 'Ultrabion', 'anhydrous ampicillin', 'Ampicillinum', 'Synpenin', 'Novo-ampicillin', 'D-Ampicillin', 'Bonapicillin', 'Totalciclina', 'Adobacillin', 'Amblosin', 'Ampicilina', 'Ampifarm', 'Ampipenin', 'Ampiscel', 'Amplacilina', 'Amplipenyl', 'Amplisom', 'Amplital', 'Britacil', 'Copharcilin', 'D-(-)-Ampicillin', 'Delcillin', 'Doktacillin', 'Duphacillin', 'Grampenil', 'Guicitrina', 'Norobrittin', 'Orbicilina', 'Penbristol', 'Penbrock', 'Penicline', 'Pentrexl', 'Rosampline', 'Roscillin', 'Servicillin', 'Sumipanto', 'Texcillin', 'Trifacilina', 'Ultrabron', 'Viccillin', 'Amfipen', 'Ampicil', 'Ampicin', 'Ampimed', 'Ampisyn', 'Ampivax', 'Ampivet', 'Binotal', 'Nuvapen', 'Penimic', 'Pentrex', 'Ponecil', 'Tolomol', 'Totapen', 'Vampen', 'Cimex', 'Supen', 'Ampicillin A', 'Ampicillin anhydrate', 'Penbritin', 'Pfizerpen A', 'SK-Ampicillin', 'Amipenix S', 'Ampi-bol', 'Amfipen V', 'Pen Ampil', 'QIDamp', 'Ampi-Tab', 'D-Cillin', 'Olin Kid', 'Ampi-Co', 'Ampichel', 'Campicillin', 'Divercillin', 'Lifeampil', 'Princillin', 'Racenacillin', 'Acillin', 'Ampikel', 'Amplin', 'Morepen', 'Pensyn', 'Semicillin R', 'Totacillin', 'Pen A', 'Ampy-Penyl', 'Ro-Ampen', 'Ampicillina', 'Penbritin paediatric', 'Austrapen', 'Bayer 5427', 'ABPC', 'Ampicillin, anhydrous', 'Ampicillina [DCIT]', 'D-(-)-alpha-Aminobenzylpenicillin', 'AB-PC', 'D-(-)-alpha-Aminopenicillin', 'AY-6108', 'Ampicilina [INN-Spanish]', 'Ampicilline [INN-French]', 'Ampicillinum [INN-Latin]', 'AB-PC Sol', 'Deripen', 'Wypicil', 'Alpen', 'BRL 1341', 'P-50', 'Redicilin', 'NSC-528986', 'KS-R1', 'Ampicillin (anhydrous)', 'BRL-1341', 'D-(-)-6-(alpha-Aminophenylacetamido)penicillanic acid', 'HI 63', '6-(D(-)-alpha-Aminophenylacetamido)penicillanic acid', 'NSC 528986', 'BA 7305', 'WY-5103', 'CHEBI:28971', 'HSDB 3009', 'Penicillin, (aminophenylmethyl)-', 'SQ 17382', 'EINECS 200-709-7', 'Guicitrine', 'Ampen', 'AY 6108', '6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'DTXSID4022602', 'UNII-7C782967RD', 'Ampicillin hydrate', 'MFCD00005175', 'Alpha-Aminobenzylpenicillin', '7C782967RD', 'WY 5103', 'MLS000028405', 'DTXCID202602', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-', 'Ukapen', 'EC 200-709-7', 'Pfizerpen-A', 'AMPI', 'NSC528986', '(2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'P 50', 'SMR000058352', 'Ampicillin Base', 'AMPICILLIN (IARC)', 'AMPICILLIN [IARC]', 'Penicillin, Aminobenzyl', 'AMPICILLIN (MART.)', 'AMPICILLIN [MART.]', '(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, D-(-)-', 'ampicillanyl', 'AMPICILLIN (EP MONOGRAPH)', 'AMPICILLIN [EP MONOGRAPH]', 'AMPICILLIN (USP MONOGRAPH)', 'AMPICILLIN [USP MONOGRAPH]', 'Ampicillin [USAN:BAN:INN:JAN]', '6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'CAS-69-53-4', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'Omnipen (TN)', 'Totacillin (sodium)', 'Aminobenzyl Penicillin', 'SULTAMICILLIN IMPURITY C (EP IMPURITY)', 'SULTAMICILLIN IMPURITY C [EP IMPURITY]', 'C16H19N3O4S', 'Ampicillin (USP/INN)', 'vidopen', 'Vidocillin', 'Marcillin', 'Pentritin', 'D-(-)-.alpha.-Aminobenzylpenicillin', '6beta-((2R)-2-amino-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'Ampicillin,(S)', 'D(-)-ALPHA-AMINOBENZYLPENICILLIN', 'NCGC00018160-02', '(2S,5R,6R)-6-(((2R)-2-amino-2-phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-(((2R)-2-AMINO-2-PHENYLETHANOYL)AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '(2s,5r,6r)-6-((r)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Ampicillin [USAN:USP:INN:BAN:JAN]', 'VICILLIN S', 'Spectrum_000050', '1h8s', 'AY  6108', 'AMPICILLIN [MI]', 'AMPICILLIN [INN]', 'D-a-Aminobenzylpenicillin', 'Opera_ID_1630', 'Prestwick0_000114', 'Prestwick1_000114', 'Prestwick2_000114', 'Prestwick3_000114', 'Spectrum2_000769', 'Spectrum3_000301', 'Spectrum4_000149', 'Spectrum5_000814', 'AMPICILLIN [HSDB]', 'AMPICILLIN [USAN]', 'AMPICILLIN [VANDF]', 'CHEMBL174', 'Epitope ID:115008', 'Epitope ID:116057', 'SCHEMBL3526', 'AMPICILLIN [USP-RS]', 'AMPICILLIN [WHO-DD]', 'AMPICILLIN [WHO-IP]', 'BSPBio_000128', 'BSPBio_001862', 'KBioGR_000598', 'KBioSS_000430', 'Anhydrous ampicillin (JP17)', 'MLS001074168', 'BIDD:GT0184', 'DivK1c_000466', 'D-(-)--Aminobenzylpenicillin', 'SPBio_000818', 'SPBio_002067', 'Ampicillin, analytical standard', 'D-(-)-a-Aminobenzylpenicillin', 'BPBio1_000142', 'CHEBI:53713', 'GTPL10896', 'KBio1_000466', 'KBio2_000430', 'KBio2_002998', 'KBio2_005566', 'KBio3_001362', 'J01CA01', 'S01AA19', 'NINDS_000466', 'ANHYDROUS AMPICILLIN [JAN]', 'HMS2090I11', 'HMS2233H23', 'Ampicillin acid; Principen; Amcill', 'AMPICILLINUM [WHO-IP LATIN]', 'HY-B0522', 'Tox21_113049', 'Tox21_301416', 'BDBM50350465', 'AMPICILLIN ANHYDROUS [WHO-IP]', 'AKOS015888156', 'Tox21_113049_1', 'AC-8805', 'DB00415', 'IDI1_000466', 'SMP1_000211', 'AMPICILLIN ANHYDROUS [GREEN BOOK]', 'NCGC00023282-05', 'NCGC00023282-06', 'NCGC00023282-21', 'NCGC00178944-03', 'NCGC00248937-01', 'NCGC00255127-01', 'BA166034', 'SBI-0051283.P003', '6-(a-Aminophenylacetamido)penicillanic acid', 'NS00120255', 'C06574', 'D00204', 'EN300-127654', '6-[D(-)-a-Aminophenylacetamido]penicillanic acid', 'A936108', 'AMPICILLIN ANHYDROUS,  PHARMACEUTICAL GRADE', 'Q244150', '6-D(-)-alpha-Aminophenylacetamido-penicillanic acid', 'Ampicillin 1000 microg/mL in Acetonitrile:Methanol', 'PIPERACILLIN SODIUM IMPURITY A [EP IMPURITY]', 'BRD-K68432770-001-08-0', 'Ampicillin, anhydrous, 96.0-100.5% (anhydrous basis)', 'Z1603854590', 'Ampicillin, United States Pharmacopeia (USP) Reference Standard', 'Anhydrous ampicillin, British Pharmacopoeia (BP) Reference Standard', 'Ampicillin, anhydrous, European Pharmacopoeia (EP) Reference Standard', '(2S,5R,6R)-6-(((R,E)-2-Amino-1-hydroxy-2-phenylethylidene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-((2R)-2-Amino-2-phenylacetylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate,(2S,5R,6R)-', '6-[(Aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 9CI', 'Totacillin-N', 'Penbritin-S', 'Omnipen-N', 'D-(-)-α-Aminobenzylpenicillin', '69-53-4', 'Ampicillin', '69-53-4']	349.109627	0.2633899999999995	both	mcebio	pluskal_mce_1D3_K14_id
NODILNFGTFIURN-GZPRDHCNSA-N	NODILNFGTFIURN	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Ginsenoside Rb2	['Ginsenoside Rb2', 'Ginsenoside C', '11021-13-9', 'NSC 308878', 'CHEBI:77152', 'GinsenosideRb2', 'Ginsenoside-Rb2', '(20S)-ginsenoside Rb2', 'UNII-N219O0L31C', 'N219O0L31C', 'EINECS 234-251-4', 'MFCD00221755', 'NSC-308878', 'gingenoside C', 'beta-D-Glucopyranoside, (3-beta,12-beta)-20-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-', '(3beta,12beta)-20-((6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '(3beta,12beta)-20-{[6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '20-(alpha-L-arabinopyranosyl-(1->2)-beta-D glucopyranosyloxy)-3beta-(beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy)dammar-24-en-12beta-ol', '20-[alpha-L-arabinopyranosyl-(1->2)-beta-D glucopyranosyloxy]-3beta-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]dammar-24-en-12beta-ol', 'CHEMBL449303', 'GLXC-13018', 'HY-N0040', 'BDBM50450908', 'Ginsenoside Rb2, analytical standard', 's9079', 'AKOS037514668', 'CCG-270635', 'CS-3830', 'DB06748', 'NCGC00485981-01', '1ST40135', 'AC-34662', 'AS-56619', 'NS00066774', 'Q27891169', 'GINSENOSIDE RB2 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG)', '(3beta,12beta)-20-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', '.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-20-((6-O-.ALPHA.-L-ARABINOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-', '20-((6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy)-12beta-hydroxydammar-24-en-3beta-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside', 'beta-D-GLUCOPYRANOSIDE, (3beta,12beta)-20-((6-O-alpha-L-ARABINOPYRANOSYL-beta-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-beta-D-GLUCOPYRANOSYL-', 'GINSENOSIDE RB2 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]', 'Ginsenoside Rb2', 'Ginsenoside Rb2', '11021-13-9']	1078.592375	-1.5634999999999817	missing	mcebio	pluskal_mce_1D3_K14_id
KXGCNMMJRFDFNR-WDRJZQOASA-N	KXGCNMMJRFDFNR	CC1NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C2CSSCC(N)C(=O)NC3CSSCC(NC1=O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)CSSCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC3=O)C(=O)N2	C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2	Linaclotide	['Linaclotide', 'Linzess', '851199-59-2', 'Constella', 'UNII-N0TXR0XR5X', 'HSDB 8224', 'Linaclotide [USAN:INN]', 'N0TXR0XR5X', 'ASP 0456', 'CHEBI:68551', 'ASP0456', 'ASP-0456', 'DTXSID90234256', 'L-Tyrosine, L-cysteinyl-L-cysteinyl-L-alpha-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-, cyclic (1->6),(2->10),(5->13)-tris(disulfide)', 'Cys Cys Glu Tyr Cys Cys Asn Pro Ala Cys Thr Gly Cys Tyr (disulfide bridge: 1-6; 2-10; 5-13)', 'L-cysteinyl-L-cysteinyl-L-alpha-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-L-tyrosine cyclic (1->6),(2->10),(5->13)-tris(disulfide)', 'linaclotidum', 'Linaclotida', 'Constella (TN)', 'Linzess (TN)', 'Linzess Ammonium Salt', 'Linaclotide (JAN/USAN)', 'GTPL5017', 'CHEMBL3301675', 'SCHEMBL13114620', 'A06AX04', 'DTXCID90156747', 'GLXC-13151', 'EX-A6257', 'DB08890', 'NCGC00389841-01', 'D09355', 'Q3832559', '(9-L-TYROSINE)HEAT-STABLE ENTEROTOXIN (ESCHERICHIA COLI)-(6-19)-PEPTIDE', 'L-Tyrosine, L-cysteinyl-L-cysteinyl-L-alpha-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-, cyclic (1->6), (2->10), (5->13)-tris(disulfide)', 'MD-1100', 'Linaclotide Ammonium Salt', 'Linaclotide', 'Linaclotide', '851199-59-2']	1525.389921	-6.973440000000024	missing	mcebio	pluskal_mce_1D3_K14_id
OCIBBXPLUVYKCH-LIGGPISVSA-N	OCIBBXPLUVYKCH	OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	Maltohexaose	['Maltohexaose', '34620-77-4', 'D-maltohexaose', 'MFCD00083650', 'Maltohexanose, DP6', 'Amylohexaose', 'Amylohexaose and D-maltohexaose', 'SCHEMBL21752778', 'Maltohexaose, >=65% (HPLC)', 'CHEBI:143182', 'AKOS024319624', 'AC-34522', 'NS00074221', 'C01936', 'W-202419', 'Glc(a1-4)Glc(a1-4)Glc(a1-4)Glc(a1-4)Glc(a1-4)Glc', 'alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp', 'alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose', 'alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose', 'WURCS=2.0/2,6,5/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2-2-2-2/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1', 'Maltohexaose', 'Maltohexaose', '34620-77-4']	990.327505	-14.100400000000024	missing	mcebio	pluskal_mce_1D3_K14_id
FIAFUQMPZJWCLV-UHFFFAOYSA-N	FIAFUQMPZJWCLV	Cc1c(NC(=O)c2cc(NC(=O)Nc3cccc(C(=O)Nc4c(C)ccc(C(=O)Nc5c6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c(S(=O)(=O)O)cc5)c4)c3)ccc2)cc(C(=O)Nc2c3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)cc2)cc1	Cc1c(NC(=O)c2cc(NC(=O)Nc3cccc(C(=O)Nc4c(C)ccc(C(=O)Nc5c6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c(S(=O)(=O)O)cc5)c4)c3)ccc2)cc(C(=O)Nc2c3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)cc2)cc1	suramin	"['suramin', 'Naganol', 'Suramine', 'Fourneau', 'Farma', '145-63-1', 'Germanin', 'Belganyl', 'Naphuride', 'Sodium suramin', 'Naganin', 'Farma 939', 'Antrypol', 'Moranyl', 'Metaret', 'Naganine', 'Suramine sodium', 'Bayer 205', 'NSC-34936', 'FARMA-939', ""m,m'-Ureylen-bis-(8-(m-(benzamido)-p-toluamido)naphthalin-1,3,5-trisulfonsaeure)"", 'CHEMBL265502', 'Harnstoff, symmetischer der 3-aminobenzoyl-3-amino-4-methylbenzoyl-1-naphthylamin-4,6,8-trisulfonsaeure', 'SVR', 'DTXSID1046344', 'CHEBI:45906', 'NSC 34936', '6032D45BEM', 'NSC34936', ""Carbanilide, 3,3'-bis((5-((4,6,8-trisulfo-1-naphthyl)carbamoyl)-o-tolyl)carbamoyl)-"", 'Naphuride sodium', ""1,3,5-Naphthalenetrisulfonic acid, 8,8'-(carbonylbis(imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino))bis-"", ""8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bisnaphthalene-1,3,5-trisulphonic acid"", 'NCGC00163318-01', 'Naganil', ""1,3,5-naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-"", ""8,8'-(Carbonylbis(imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino))bisnaphthalene-1,3,5-trisulphonic acid"", 'DTXCID9026344', 'BAY 205', 'Naganol 6 Na', ""8,8'-[Ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-1,3,5-naphthalenetrisulfonic acid"", '8-[(4-methyl-3-{[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzene]amido}benzene)amido]naphthalene-1,3,5-trisulfonic acid', 'CAS-145-63-1', 'SK 24728', 'EINECS 205-658-4', '309 F', 'BRN 3230873', 'SGCTO-001', 'UNII-6032D45BEM', ""8,8'-(CARBONYLBIS(IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO))BIS-1,3,5-NAPHTHALENETRISULFONIC ACID"", ""8,8'-(UREYLENEBIS(M-PHENYLENECARBONYLIMINO(4-METHYL-M-PHENYLENE)CARBONYLIMINO))DI-1,3,5-NAPHTHALENETRISULFONIC ACID"", ""8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID"", ""8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID"", 'Spectrum_001877', 'SpecPlus_000662', 'Spectrum3_000724', 'Spectrum4_001247', 'SURAMIN [WHO-DD]', 'SCHEMBL3161', 'Lopac0_001182', 'US8835659, Suramin', 'BSPBio_002248', 'KBioGR_001774', 'KBioSS_002402', '3-14-00-02267 (Beilstein Handbook Reference)', '8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid', 'DivK1c_006758', 'GTPL1728', 'KBio1_001702', 'KBio2_002397', 'KBio2_004965', 'KBio2_007533', 'KBio3_001468', 'HY-B0879', 'Tox21_112045', 'BDBM50336799', 'CCG-36173', 'MMV637953', 'Tox21_112045_1', 'CS-4444', 'DB04786', 'sym-bis(m-aminobenzoyl-m-amino-p-methylbenzoyl-1-napthylamino-4,6,8-trisulfonate) carbamide', 'NCGC00025177-08', 'NCGC00163318-02', 'NCGC00163318-03', ""1,3,5-Naphthylenetrisulfonic acid, 8,8'-(ureylenebis(m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino))di-"", ""8,8'-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonyl-imino]]bis-1,3,5-naphthalenetrisulfonic acid"", ""8,8'-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonyl-imino]]bis-1,3,5-napthalenetrisulfonic acid"", '8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid', 'NS00024749', 'C07974', 'L000585', 'Q425946', 'BRD-K70327167-348-01-9', 'BRD-K70327167-348-09-2', 'SR-01000075238-10', ""1-(3-Benzamido-4-methylbenzamido)naphthalene-4,8-trisulfonic acid sym-3''-urea sodium salt"", ""1,3,5-Naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis- (9CI)"", ""1,3,5-Naphthalenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di- (8CI)"", ""1,5-Naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-, hexasodium salt"", ""1,5-Naphthalenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-, hexasodium salt"", ""1,5-Naphthylenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-, hexasodium salt"", ""8,8''-(Carbonylbis(imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino))bisnaphthalene-1,3,5-trisulphonic acid"", ""8,8''-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonyl-imino]]bis-1,3,5-naphthalenetrisulfonic acid(suramin)"", ""8,8''-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID"", ""8,8'-((3,3'-((3,3'-(Carbonylbis(azanediyl))bis(benzoyl))bis(azanediyl))bis(4-methylbenzoyl))bis(azanediyl))bis(naphthalene-1,3,5-trisulfonic acid)"", ""8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON"", ""8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-1,3,5-naphthalenetrisulphonic acid"", '8,8-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bisnaphthalene-1,3,5-trisulphonic acid', '8-[(4-methyl-3-{[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzoyl]amino}benzoyl)amino]naphthalene-1,3,5-trisulfonic acid', 'WLN: L66J BSWQ DSWQ GSWQ JMVR D1 CMVR CMVMR CVMR B1 EVM-JL66J BSWQ DSWQ GSWQ &-NA-6', '129-46-4', 'Suramin (sodium salt)', 'hexasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate', 'HY-B0879A', 'CS-4445', 'Suramin (hexasodium salt)', 'suramin', 'Suramin (sodium salt)', '129-46-4']"	1296.046908	2.6264200000000057	missing	mcebio	pluskal_mce_1D3_K14_id
UNXHWFMMPAWVPI-ZXZARUISSA-N	UNXHWFMMPAWVPI	OCC(O)C(O)CO	OC[C@@H](O)[C@@H](O)CO	ERYTHRITOL	['ERYTHRITOL', 'meso-Erythritol', '149-32-6', 'Phycitol', 'Erythrit', 'Mesoerythritol', 'Phycite', 'Erythrite', 'Erythrol', 'L-Erythritol', '(2R,3S)-butane-1,2,3,4-tetrol', 'Antierythrite', 'erythro-tetritol', '1,2,3,4-Butanetetrol, (2R,3S)-rel-', 'Butanetetrol', 'Erythroglucin', 'Paycite', 'C*Eridex', '1,2,3,4-Butanetetrol', 'i-Erythritol', 'Tetrahydroxybutane', '(2R,3S)-rel-Butane-1,2,3,4-tetraol', 'CHEBI:17113', 'NIK 242', 'Cargill Zerose 16957', 'Erythritol, meso-', 'Erythritol [NF]', 'UNII-RA96B954X6', 'CCRIS 7901', '1,2,3,4-Butanetetrol, (R*,S*)-', 'DTXSID6043919', 'HSDB 7968', 'meso-1,2,3,4-Tetrahydroxybutane', 'RA96B954X6', 'NSC 8099', 'NSC-8099', 'EINECS 205-737-3', 'MFCD00004710', '(2S,3R)-butane-1,2,3,4-tetrol', 'ZEROSE TM 16957', 'INS NO.968', '10030-58-7', 'DTXCID4023919', 'FEMA NO. 4819', 'INS-968', 'NSC8099', 'Erythritol (NF)', 'F 8015', 'Erythrol (VAN)', '1,2,3,4-Butanetetrol, (theta,S)-', 'rel-(2R,3S)-butane-1,2,3,4-tetraol', 'E-968', 'ERYTHRITOL (MART.)', 'ERYTHRITOL [MART.]', 'BUTANE-1,2,3,4-TETROL, (2R,3S)-', 'ERYTHRITOL (USP-RS)', 'ERYTHRITOL [USP-RS]', 'BUTANE 1,2,3,4-TETROL (MESO-ERYTHRITOL)', 'Lichen sugar', 'ERYTHRITOL (EP IMPURITY)', 'ERYTHRITOL [EP IMPURITY]', 'ERYTHRITOL (EP MONOGRAPH)', 'ERYTHRITOL [EP MONOGRAPH]', 'C4H10O4', 'MRY', 'SMR000112220', 'Erythritol,meso-erythritol', 'meso-Eythritol', 'L-(-)-Threitol', '(2r,3s)-butane-1,2,3,4-tetraol', 'D-ERYTHRITOL', '(2R,3S)-rel-1,2,3,4-Butanetetrol', 'ERYTHRITOL [MI]', 'ERYTHRITOL [FCC]', 'ERYTHRITOL [INCI]', 'WLN: Q1YQYQ1Q', 'ERYTHRITOL [VANDF]', '1,3,4-Tetrahydroxybutane', 'Epitope ID:114707', 'meso-Erythritol, >=99%', 'SCHEMBL17062', 'MLS001332365', 'MLS001332366', 'CHEMBL349605', 'HMS2270M08', 'Pharmakon1600-01301025', 'meso-Erythritol, analytical standard', 'Tox21_200564', 'NSC760400', 's4224', '1,3,4-Butanetetrol, (R*,S*)-', 'AKOS006339851', 'AM83963', 'CCG-266079', 'DB04481', 'DS-5851', 'NSC-760400', 'NCGC00247033-01', 'NCGC00258118-01', 'CAS-149-32-6', 'E968', 'E0021', 'SW219107-1', 'C00503', 'D08915', 'E70403', 'WURCS=2.0/1,1,0/[h22h]/1/', 'EN300-1273040', 'Q421873', 'F0001-2636', 'Z1203161930', 'BDF1567C-B08B-425A-B87F-15FF46328423', 'Erythritol, European Pharmacopoeia (EP) Reference Standard', 'Erythritol, United States Pharmacopeia (USP) Reference Standard', 'Erythritol, Pharmaceutical Secondary Standard; Certified Reference Material', 'ERYTHRITOL', 'meso-Erythritol', '149-32-6']	122.057909	-2.3071999999999995	missing	mcebio	pluskal_mce_1D3_K14_id
PWKSKIMOESPYIA-SCSAIBSYSA-N	PWKSKIMOESPYIA	CC(=O)NC(CS)C(=O)O	CC(=O)N[C@H](CS)C(=O)O	N-Acetyl-D-cysteine	['N-Acetyl-D-cysteine', '26117-28-2', 'D-Cysteine, N-acetyl-', '(2S)-2-acetamido-3-sulfanylpropanoic acid', '(S)-2-Acetamido-3-mercaptopropanoic acid', 'L305827QJJ', 'MFCD00269768', 'N-acetyl-d-cys', 'n-acetyl-d-cystein', 'EINECS 247-470-5', 'acetylcysteine, (D)-', 'Spectrum_000024', '(S)-N-acetyl-cysteine', 'Lopac-A-7250', 'KBioSS_000384', 'DivK1c_000530', 'UNII-L305827QJJ', 'CHEMBL507900', 'SCHEMBL1384791', 'HMS501K12', 'KBio1_000530', 'KBio2_000384', 'KBio2_002952', 'KBio2_005520', 'DTXSID60180751', 'NINDS_000530', 'Pharmakon1600-01500105', 'BBA11728', 'NSC755856', 'AKOS006275410', 'NSC-755856', 'IDI1_000530', 'NCGC00015086-01', 'NCGC00015086-02', 'NCGC00094578-01', 'NCGC00094578-02', 'AS-17941', 'DB-343785', 'HY-136386', 'CS-0128949', 'NS00084209', 'D94631', 'EN300-6991250', 'Q27896281', 'N-Acetyl-D-cysteine', 'N-Acetyl-D-cysteine', '26117-28-2']	163.030314	-0.4945	negative	mcebio	pluskal_mce_1D3_K15_id
WUAXWQRULBZETB-UHFFFAOYSA-N	WUAXWQRULBZETB	COc1c(OC)cc(CC(=O)O)cc1	COc1c(OC)cc(CC(=O)O)cc1	93-40-3	['93-40-3', 'Homoveratric acid', '3,4-Dimethoxyphenylacetic acid', '2-(3,4-dimethoxyphenyl)acetic acid', '(3,4-DIMETHOXYPHENYL)ACETIC ACID', 'Benzeneacetic acid, 3,4-dimethoxy-', '(3,4-Dimethoxyphenyl) Acetic Acid', '3,4-Dimethoxyphenylaceticacid', '3,4-Dimethoxybenzeneacetic acid', '3,4-Dimethoxyphenyl acetic acid', 'Homoveratrumic acid', '(3,4-Dimethoxy-phenyl)-acetic acid', 'Acetic acid, (3,4-dimethoxyphenyl)-', '3,4-(Dimethoxy)benzeneacetic acid', 'MFCD00004335', 'YY50GIT3C7', 'NSC-2753', 'NSC-27897', 'Benzeneacetic acid,4-dimethoxy-', 'Acetic acid,4-dimethoxyphenyl)-', '3,4-(Dimethoxyphenyl) acetic acid', 'NSC 2753', 'EINECS 202-244-5', 'BRN 1110282', 'Homoveratrate', 'homovaretic acid', 'AI3-23354', '2-(3,4-dimethoxyphenyl)aceticacid', 'ChemDiv3_014360', '3,4-Dimethoxyphenylacetate', 'bmse000682', 'UNII-YY50GIT3C7', '3,4-Dimethoxybenzeneacetate', '3,4-Dimethoxyphenylacetic acid (Homoveratric acid)', '(3,4-Dimethoxyphenyl)acetate', 'SCHEMBL153055', '3,4-dimethoxy-phenylacetic acid', '3,4-dimethoxyphenyl-acetic acid', 'DTXSID5059086', 'CHEBI:86655', 'NSC2753', 'HMS1513M16', 'KUC108679N', '3,4-Dimethyloxy phenyl acetic acid', 'Acetic acid, 3,4-dimethoxyphenyl-', 'HY-Y0771', 'NSC27897', 's3961', 'STK299264', '3, 4 - Dimethoxy phenyl acetic acid', '3,4-Dimethoxyphenylacetic acid, 98%', 'AKOS000119394', 'BS-4085', 'CCG-266554', 'CS-W020108', 'alpha-(3,4-dimethoxyphenyl)acetic acid', 'IDI1_030158', 'AC-15716', 'KSC-11-262-2', 'SY006121', 'AM20060235', 'D0640', 'EU-0066571', 'NS00015120', '2-(3,4-DIMETHOXYPHENYL)ETHANOIC ACID', 'EN300-17388', 'H-3300', 'AK-968/41169417', 'Homoveratric acid, Vetec(TM) reagent grade, 98%', 'SR-01000596943', '(3,4-Dimethoxyphenyl)acetic Acid(Homoveratric Acid)', 'SR-01000596943-1', 'Q10395556', 'Z56924495', '(3,?4-?Dimethoxyphenyl)?acetic Acid(Homoveratric Acid)', 'F0902-7631', 'InChI=1/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12', 'BB 0248998', 'FT-0612084', '93-40-3', '3,4-Dimethoxyphenylacetic acid', '93-40-3']	196.073559	0.3513699999999999	missing	mcebio	pluskal_mce_1D3_K15_id
RNKSNIBMTUYWSH-YFKPBYRVSA-N	RNKSNIBMTUYWSH	O=C(O)CNC(=O)C1CCCN1	O=C(O)CNC(=O)[C@@H]1CCCN1	H-PRO-GLY-OH	['H-PRO-GLY-OH', 'L-Prolylglycine', '2578-57-6', 'Prolylglycine', 'Pro-Gly', 'Glycine, N-L-prolyl-', 'Prolyl-glycine', '(S)-Prolylglycine', 'NSC 89175', 'CHEMBL59426', 'L-Prolylgycine', 'CHEBI:61695', '(S)-2-(pyrrolidine-2-carboxamido)acetic acid', '42521I3FYC', '2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetic acid', 'L-Prolyl-glycine', '2-{[(2S)-pyrrolidin-2-yl]formamido}acetic acid', 'Pro-Gly-OH', 'n-prolylglycine', 'UNII-42521I3FYC', 'MFCD00022391', 'NSC-89175', 'Glycine,l-prolyl-', 'L-Pro-Gly', 'PROLYLGLYCINE, L-', 'SCHEMBL620067', 'CS-WAA0142', 'HY-WAA0142', 'DTXSID301317124', 'BDBM50188480', 'AKOS010404824', 'CS-W017602', 'AS-56392', '[(Pyrrolidine-2-carbonyl)-amino]-acetic acid', 'EN300-312391', '[((S)-Pyrrolidine-2-carbonyl)-amino]-acetic acid', 'A877477', 'Q27893792', '654E0B74-C991-4228-B739-3A3AB574E291', 'L-Pro-Gly-OH', 'H-PRO-GLY-OH', 'L-Prolylglycine', '2578-57-6']	172.084792	-1.0608	both	mcebio	pluskal_mce_1D3_K15_id
XUJNEKJLAYXESH-REOHCLBHSA-N	XUJNEKJLAYXESH	NC(CS)C(=O)O	N[C@@H](CS)C(=O)O	L-cysteine	"['L-cysteine', 'cysteine', '52-90-4', 'Cystein', 'Thioserine', '(R)-2-Amino-3-mercaptopropanoic acid', '(R)-Cysteine', 'Half-cystine', 'L-(+)-Cysteine', 'L-Cystein', 'Cysteinum', 'Cysteine, L-', '(2R)-2-amino-3-sulfanylpropanoic acid', 'FREE CYSTEINE', 'beta-Mercaptoalanine', 'Half cystine', 'H-Cys-OH', 'cisteina', '2-Amino-3-mercaptopropionic acid', 'Cisteinum', 'L-Cys', 'L-Alanine, 3-mercapto-', 'FEMA No. 3263', '(R)-2-Amino-3-mercaptopropionic acid', 'Cisteinum [Latin]', 'Cysteine [INN]', 'L-2-Amino-3-mercaptopropionic acid', 'Cisteina [Spanish]', 'CCRIS 912', 'L Cysteine', 'NSC-8746', 'L-Zystein', 'alpha-Amino-beta-thiolpropionic acid', 'L-2-Amino-3-mercaptopropanoic acid', 'Cysteinum [INN-Latin]', 'Cisteina [INN-Spanish]', 'beta-Mercaptoalanine, L-', 'CHEBI:17561', 'HSDB 2109', '(2R)-2-amino-3-mercaptopropanoic acid', 'AI3-26559', 'alpha-Amino-beta-thiolpropionic acid, L-', 'alpha-Amino-beta-mercaptopropanoic acid, L-', 'alpha-Amino-beta-mercaptopropionic acid, L-', 'E 920', 'EINECS 200-158-2', 'Propanoic acid, 2-amino-3-mercapto-, (R)-', '2-Amino-3-mercaptopropanoic acid, (R)-', 'Cys', 'E920', 'UNII-K848JZ4886', 'Cysteine HCl', '(R)-(+)-Cysteine', 'CHEMBL863', 'K848JZ4886', 'DTXSID8022876', 'EC 200-158-2', 'Cisteinum (Latin)', 'MFCD00064306', '(+)-2-Amino-3-mercaptopropionic acid', 'Cysteinum (INN-Latin)', 'CYSTEINE (II)', 'CYSTEINE [II]', 'Cisteina (INN-Spanish)', 'E-920', 'CYSTEINE (MART.)', 'CYSTEINE [MART.]', 'Zystein', 'Hcys', 'b-Mercaptoalanine', '(2R)-2-amino-3-mercaptopropanoate', '(2R)-2-amino-3-sulfanylpropanoate', '3-mercapto-L-Alanine', 'ACETYLCYSTEINE IMPURITY B (EP IMPURITY)', 'ACETYLCYSTEINE IMPURITY B [EP IMPURITY]', 'Ecolan', '345909-32-2 (.xH2O)', 'l-cycteine', 'racemic cysteine', '(2R)-2-amino-3-sulfanylpropanoic acid hydrochloride', '2-amino-3-mercaptopropanoate', '1ssq', 'Ecolan (TN)', 'L-Cysteine, 97%', '.beta.-Mercaptoalanine', 'H-Cys-OH HCl H', '(2R)-2-amino-3-sulfanyl-propanoic acid', '1xt8', 'CYSTEINE [HSDB]', 'CYSTEINE [INCI]', 'L-Cysteine (JP17)', 'CYSTEINE [MI]', 'CYSTEINE [VANDF]', 'CYSTEINUM [HPUS]', 'L-CYSTEINE [JAN]', 'bmse000034', 'bmse000975', 'CYSTEINE [WHO-DD]', 'Epitope ID:140791', 'L-CYSTEINE [FHFI]', 'L-CYSTEINE [VANDF]', '2-Amino-3-mercaptopropionate', 'DTXCID302876', 'GTPL4782', 'L-Cysteine, >=97%, FG', 'L-2-Amino-3-mercaptopropanoate', '2-amino-3-mercapto-, (R)-', 'L-Cysteine from non-animal source', 'AIDS002953', '(R)-2-Amino-3-mercaptopropanoate', 'HY-Y0337', 'STR02584', '(R)-2-amino-3-mercapto-Propanoate', 'BDBM50109609', 's5635', '(R)-2-Amino-3-mercaptopropanoicacid', 'AKOS015854128', 'AM81648', 'CCG-266077', 'CS-W009027', 'DB00151', '(R)-2-amino-3-mercapto-Propanoic acid', 'NCGC00248803-01', '.alpha.-Amino-.beta.-thiolpropionic acid', 'L-Cysteine, BioUltra, >=98.5% (RT)', 'R-2-AMINO-3-MERCAPTOPROPIONIC ACID', 'L-Cysteine, SAJ special grade, >=98.5%', 'L-Cysteine, Vetec(TM) reagent grade, 97%', 'NS00008697', 'EN300-52823', 'C-9615', 'C00097', 'D00026', 'M03086', 'Propanoic acid,  2-amino-3-mercapto-, (R)-', 'L-Cysteine, Cell Culture Reagent (H-L-Cys-OH)', 'Q186474', 'Q-201286', 'Q-201328', 'BBAE7AE6-FC21-4D37-808D-C7F7A2BA637F', 'Q27115093', 'F0001-2369', 'F8880-8973', ""Flavor and Extract Manufacturers' Association No. 3263"", 'L-Cysteine, certified reference material, TraceCERT(R)', 'Z760035162', 'L-Cysteine; Acetylcysteine Imp. B (EP); Acetylcysteine Impurity B', 'inverted exclamation markY98%,from non-animal source,for cell culture', 'L-Cysteine, produced by Wacker Chemie AG, Burghausen, Germany, >=98.0%', 'L-Cysteine, from non-animal source, BioReagent, suitable for cell culture, >=98%', '4371-52-2', 'NSC 8746', '202114-66-7', 'L-Cysteine-[1-13C]', 'L-cysteine', 'L-Cysteine', '52-90-4']"	121.019749	-0.6719000000000002	missing	mcebio	pluskal_mce_1D3_K15_id
LRQKBLKVPFOOQJ-YFKPBYRVSA-N	LRQKBLKVPFOOQJ	CCCCC(N)C(=O)O	CCCC[C@H](N)C(=O)O	L-Norleucine	['L-Norleucine', '327-57-1', 'NORLEUCINE', '(S)-2-Aminohexanoic acid', 'H-Nle-OH', 'L-(+)-Norleucine', '(2S)-2-aminohexanoic acid', 'L-2-Aminohexanoate', 'Glycoleucine', 'Caprine', 'L-2-Aminohexanoic acid', '2-Aminocaproic acid', 'Hexanoic acid, 2-amino-, (S)-', 'alpha-Aminocaproic acid', 'Norleucine, L-', '(S)-(+)-2-Aminohexanoic acid', 'L-Aminohexanoate', '2S-amino-hexanoic acid', '(S)-2-Aminocaproic acid', '(S)-Norleucine', 'L(+)-Norleucine', 'NSC 10378', 'L-Aminohexanoic acid', '(S)-2-amino-Hexanoic acid', 'CHEBI:18347', '832C8OV84S', 'MFCD00064423', 'NSC-10378', 'NLE', '(S)-2-aminohexanoate', 'Norleucine (VAN)', '2-amino-hexanoic acid', '496-90-2', '.alpha.-Aminocaproic acid', 'EINECS 206-321-4', 'BRN 1721750', 'UNII-832C8OV84S', '2-Aminocaproate', '2-Aminohexanoate', '(S)-Aminohexanoate', '(S)-Aminohexanoic acid', 'NORLEUCINE [MI]', 'H-Nle-OH L-Norleucine', '(S)-2-amino-Hexanoate', '(S)-2-aminohexanoicacid', 'bmse000411', 'SCHEMBL8393', 'n-C4H9CH(NH2)COOH', '4-04-00-02686 (Beilstein Handbook Reference)', 'N6877_SIGMA', 'CHEMBL292439', '(S)-()-2-Aminohexanoic acid', 'DTXSID70883362', 'L-Norleucine, >=98% (TLC)', 'HY-Y0017', 'FD3031', 'LMFA01100042', 'AKOS006240047', 'AM82584', 'CS-W020710', 'DB15458', 'AC-22372', 'AS-13136', 'N0303', 'NS00074199', 'C01933', 'EN300-134822', 'M03242', 'N-8800', 'A827805', 'Q415428', 'J-300345', 'B9CD20C9-2708-47D2-BEF1-0BA8BB0628AC', 'Z1203162297', 'L-Norleucine, suitable for amino acid analysis, BioReagent', '(S)-2-Aminohexanoic acid; (S)-Norleucine', 'L-Norleucine', 'L-Norleucine', '327-57-1']	131.094629	0.5884999999999998	missing	mcebio	pluskal_mce_1D3_K15_id
STKYPAFSDFAEPH-LURJTMIESA-N	STKYPAFSDFAEPH	CC(C)C(NC(=O)CN)C(=O)O	CC(C)[C@H](NC(=O)CN)C(=O)O	Glycyl-L-valine	['Glycyl-L-valine', '1963-21-9', 'H-Gly-Val-OH', 'Gly-val', 'Glycylvaline', '(S)-2-(2-Aminoacetamido)-3-methylbutanoic acid', 'Gly-L-val', 'Glycyl-Valine', 'L-Valine, N-glycyl-', '(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoic acid', 'CHEMBL56035', 'n-glycyl-l-valine', 'CHEBI:73922', '(2S)-2-(2-Aminoacetamido)-3-methylbutanoic acid', '(2S)-2-(2-azaniumylethanoylamino)-3-methyl-butanoate', 'Valine, glycyl-', 'Valine, N-glycyl-, L-', 'N-(Aminoacetyl)valine #', 'GV dipeptide', 'G-V Dipeptide', 'L-Glycyl-L-Valine', 'Glycine Valine dipeptide', 'Glycine-Valine dipeptide', 'SCHEMBL232335', 'DTXSID90879005', 'AMY22175', 'BDBM50407462', 'MFCD00066046', 's6120', 'AKOS015855051', 'CS-W017501', 'HY-W016785', 'BP-24288', 'DS-15971', 'DB-038108', 'W-107687', 'Q27144245', 'Gly-L-Val-OH', 'Glycyl-L-valine', 'Glycyl-L-valine', '1963-21-9']	174.100442	-0.829499999999999	both	mcebio	pluskal_mce_1D3_K15_id
LVHBHZANLOWSRM-UHFFFAOYSA-N	LVHBHZANLOWSRM	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)O	Itaconic acid	['Itaconic acid', '97-65-4', '2-Methylenesuccinic acid', '2-methylidenebutanedioic acid', 'METHYLENESUCCINIC ACID', 'Methylenebutanedioic acid', 'Propylenedicarboxylic acid', 'Butanedioic acid, methylene-', 'itaconate', '2-Propene-1,2-dicarboxylic acid', 'Succinic acid, methylene-', '2-methylenebutanedioic acid', '25119-64-6', 'MFCD00004260', 'butanedioic acid, 2-methylene-', 'AI3-16901', '2-Methylene-Succinic Acid', 'CHEMBL359159', 'DTXSID2026608', 'CHEBI:30838', 'NSC3357', 'NSC-3357', 'Q4516562YH', 'DTXCID006608', 'CAS-97-65-4', 'HSDB 5308', 'NSC 3357', 'EINECS 202-599-6', 'Methylenesuccinate', 'UNII-Q4516562YH', 'ITN', 'Methylenebutanedioate', '2-Methylenesuccinate', 'Propylenedicarboxylate', '2-methylenebutanedioate', 'methylene-butanedioicaci', 'Itaconic acid, >=99%', 'bmse000137', 'Probes1_000076', 'Probes2_000247', 'EC 202-599-6', '2-Methylenesuccinic acid #', 'ITACONIC ACID [MI]', 'NCIStruc1_001783', 'NCIStruc2_000502', '2-methylene-butanedioic acid', 'NCIOpen2_004822', 'SCHEMBL21523', 'ITACONIC ACID [INCI]', '2-Propene-1,2-dicarboxylate', 'Itaconic acid, analytical standard', 'Succinic acid, methylene- (8CI)', 'HY-Y0520', 'Tox21_201299', 'Tox21_303071', 'BBL011584', 'BDBM50036216', 'LMFA01170063', 's3095', 'STL163322', 'AKOS000118895', '2-Hydroxy-3-Naphthoyl-2-Naphthylamine', 'SB67306', 'Butanedioic acid,ethylidene-,(E)-(9ci)', 'NCGC00249019-01', 'NCGC00257141-01', 'NCGC00258851-01', 'AS-11816', 'CS-0015302', 'M0223', 'NS00007642', 'EN300-18045', 'C00490', 'E80791', 'Q903311', 'Z57127539', 'F2191-0234', '2-METHYLENE,1,4-BUTANEDIOIC ACID (ITACONIC ACID)', '53EEC7A3-4846-4588-BBC9-CB8846377B96', 'InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9', 'Methylensuccinic Acid', 'FT-0627543', 'Itaconic acid', 'Itaconic acid', '97-65-4']	130.026609	0.1018999999999998	negative	mcebio	pluskal_mce_1D3_K15_id
AHLPHDHHMVZTML-BYPYZUCNSA-N	AHLPHDHHMVZTML	NCCCC(N)C(=O)O	NCCC[C@H](N)C(=O)O	L-ornithine	['L-ornithine', 'ornithine', '70-26-8', '(S)-2,5-Diaminopentanoic acid', '(S)-Ornithine', '(S)-2,5-diaminovaleric acid', '(2S)-2,5-diaminopentanoic acid', 'Ornithine [INN]', 'L-Norvaline, 5-amino-', '(S)-alpha,delta-Diaminovaleric acid', 'Ornithinum [Latin]', 'Ornitina [Spanish]', 'Ornithine (VAN)', '(+)-S-Ornithine', '(S)-2,5-Diaminopentanoate', 'Ornithine, (L)-Isomer', 'Pentanoic acid, 2,5-diamino-, (S)-', 'ORNITHINE, L-', 'L-Ornithine, HCl', 'BRN 1722298', 'L-(-)-Ornithine', 'CHEBI:15729', 'NSC-758894', 'E524N2IXA3', '25104-12-5', 'Ornithine (INN)', 'L( )-Ornithine', '5-amino-L-Norvaline', 'Ornithinum', 'Ornitina', 'L-Ornithine, monohydrochloride', 'ORN', 'L(-)-Ornithine', 'EINECS 200-731-7', 'UNII-E524N2IXA3', 'levo-ornithine', '1hqg', '1lah', '3jdw', '()-Ornithine', 'L-Ornithine (9CI)', '5-diaminopentanoic acid', 'ORNITHINE [MI]', 'ORNITHINE [INCI]', '(S)-a,d-Diaminovalerate', 'Ornithine, L- (8CI)', 'bmse000162', 'ORNITHINE [MART.]', 'ORNITHINE [WHO-DD]', 'SCHEMBL8579', 'GTPL725', '(S)-a,d-Diaminovaleric acid', '4-04-00-02644 (Beilstein Handbook Reference)', 'Pentanoic acid, 2,5-diamino', 'CHEMBL446143', 'alpha, delta-diaminovaleric acid', 'DTXSID00883219', 'AHLPHDHHMVZTML-BYPYZUCNSA-N', 'L-Ornithine2,5-Diaminovalericacid', 'Pharmakon1600-01504524', 'HY-B1352', '(R,S)-2,5-Diamino-pentanoic acid', 'BDBM50487430', 'L-Ornithine;2,5-Diaminovaleric acid', 'MFCD00242584', 'NSC758894', 's4857', 'AKOS006239312', 'CS-4817', 'DB00129', 'NSC 758894', 'SMP2_000009', 'NCGC00263569-01', 'AC-13803', 'AS-80993', '(S)-2', 'NS00068568', 'S4653', 'EN300-96942', 'C00077', 'D08302', 'LYSINE ACETATE IMPURITY E [EP IMPURITY]', 'A866639', 'Q410198', 'W-104562', '8AB10027-4D34-488A-9F55-E86692CA2853', '3184-13-2', 'L-Ornithine (hydrochloride)', 'L-Ornithine hydrochloride', 'L(+)-Ornithine hydrochloride', 'L-Ornithine monohydrochloride', 'L-ORNITHINE HCl', 'H-Orn-OH.HCl', '(S)-2,5-Diaminopentanoic acid hydrochloride', 'Ornithine hydrochloride', 'Ornithine monohydrochloride', 'MFCD00064562', 'L-2,5-Diaminopentanoic acid', 'H-Orn-OH Hydrochloride', 'H-Orn-OH xHydrochloride', 'HBK84K66XH', 'L-Ornithine-OH hydrochloride', 'L-Ornithine, hydrochloride (1:1)', '20724-48-5', '(2S)-2,5-diaminopentanoic acid;hydrochloride', 'Ornithine Hydrochloride (L-Ornithine Hydrochloride)', 'L-Ornithine hydrochloride, 99%', 'Ornithine hydrochloride (VAN)', 'L-(+)-Ornithine-Hydrochloride', 'MFCD00166412', 'ORNITHINE HCL', 'Ornithine L monochlorohydrate', 'Ornithine L- HCl', 'Ornithine L- monohydrochloride', 'L-Ornithine hydrochloride (VAN)', 'L-(+)-2,5-Diaminopentanoic acid', 'EINECS 221-678-6', 'UNII-HBK84K66XH', 'NSC 118360', 'AI3-52601', 'Ornithine, monohydrochloride, L-', 'NSC-118360', 'L-Ornithine-OH.HCl', 'nBu-POR(20)*HCl', 'nBu-POR(50)*HCl', 'NCGC00183365-01', '(S)-2,5-Diaminovaleric Acid Monohydrochloride', 'nBu-POR(100)*HCl', 'nBu-POR(200)*HCl', '(S)-ornithine hydrochloride', '(S)-2,5-Diaminopentanoic acid monohydrochloride', 'DSSTox_CID_28946', 'DSSTox_RID_83211', 'DSSTox_GSID_49020', 'ORNITHINE HCL [INCI]', 'L-(+)-omithine hydrochloride', 'SCHEMBL296380', 'L(+)-Ornithine hydrochloride;', 'L-(+)-ornithine hydrochloride', 'CHEMBL3184113', 'FEMA NO. 4190', 'NIOSH/RM2985100', 'DTXSID50858851', 'L-(+)-Ornithine Monohydrochloride', 'Tox21_113545', 'L-Ornithine hydrochloride, pyrolyzate', 'AKOS015924212', 'CCG-266353', 'CS-W017734', 'HY-W017018', 'L-Ornithine monohydrochloride, >=99%', 'ORNITHINE MONOHYDROCHLORIDE, L-', 'ORNITHINE HYDROCHLORIDE [WHO-DD]', 'L-Ornithine monohydrochloride, pyrolyzate', 'AC-22378', 'AS-12277', 'SY005520', 'CAS-26982-21-8', 'AM20090455', 'O0064', 'Ornithine, monohydrochloride, L-, pyrolyzate', 'RM29851000', 'EN300-63956', 'L-Ornithine monohydrochloride, p.a., 98.5%', 'L-Ornithine monohydrochloride, BioXtra, >=99%', 'L-Ornithine monohydrochloride, analytical standard', 'Q-201320', 'L-ORNITHINE MONOCHLOROHYDRATE/ORNITHINE [FHFI]', 'Q27279845', 'F1905-8527', 'L-Ornithine monohydrochloride, BioXtra, >=99.5% (AT)', 'Z991547388', 'L-Ornithine monohydrochloride, Vetec(TM) reagent grade, 98%', 'L-Ornithine hydrochloride, Cell Culture Reagent (H-L-Orn-OH.HCl)', 'L-Ornithine monohydrochloride, BioReagent, suitable for cell culture, >=99%', 'L-ornithine', 'L-Ornithine (hydrochloride)', '3184-13-2']	132.089878	-0.8627999999999991	missing	mcebio	pluskal_mce_1D3_K15_id
KDXKERNSBIXSRK-RXMQYKEDSA-N	KDXKERNSBIXSRK	NCCCCC(N)C(=O)O	NCCCC[C@@H](N)C(=O)O	D-Lysine	['D-Lysine', '923-27-3', '(R)-2,6-Diaminohexanoic acid', '(2R)-2,6-diaminohexanoic acid', 'D-2,6-Diaminohexanoic acid', 'Lysine, D-', '26853-89-4', 'D-Lys', '(R)-2,6-Diaminocaproic acid', 'CHEBI:16855', '3HQ6U6424Q', 'MFCD00008234', 'DLY', 'Lysine #', 'UNII-3HQ6U6424Q', 'D-Lysin', '(r)-lysine', 'EINECS 213-091-9', 'D-Lysine, free base', 'Aminutrin, 6-amino-', 'L-Lysine (9CI)', 'D-2,6-Diaminohexanoate', 'Lysine, L- (8CI)', 'SCHEMBL7343', '(-)-R-LYSINE', 'CHEMBL319497', 'GTPL4681', 'DTXSID4074986', 'BDBM217368', 'D-Lysine, >=98% (HPLC)', '(R,S)-2,6-Diamino-hexanoic acid', 'HY-Y1091', 'AKOS005137994', 'AM81900', 'DB03252', 'FS-4277', 'NCGC00163336-01', 'NCGC00163336-02', 'CS-0016215', 'NS00079897', 'EN300-86447', 'C00739', 'F11082', 'L-8990', 'Q27077084', 'F6B0F086-E751-4E60-B17F-97BB2457C4E4', '(R)-2,6-Diaminohexanoic acid;D-Lysine free base;D-LYSIN;D-LysineBase;(2R)-2,6-diaminohexanoic acid', 'HSDB 2108', '7274-88-6', 'D-Lysine (monohydrochloride)', 'D-Lysine hydrochloride', 'D-Lysine monohydrochloride', 'D-lysine HCl', 'H-D-Lys-OH.HCl', 'D-Lysine, monohydrochloride', 'Lysine hydrochloride, D-', 'D-Lysine, hydrochloride (1:1)', 'D-Lysine, HCl', 'Lysine, monohydrochloride, D-', '(R)-2,6-Diaminohexanoic acid hydrochloride', 'D-Lysine, hydrochloride', 'H-D-Lys-OH.xHCl', 'KK611JDE1N', '(2R)-2,6-diaminohexanoic acid hydrochloride', '42334-88-3', 'MFCD00012920', 'D-(-)-Lysine Monohydrochloride', 'C6H15ClN2O2', 'EINECS 230-691-6', 'Lysine, hydrochloride, D-', 'UNII-KK611JDE1N', 'NSC 206291', 'NSC-206291', '(R)-2,6-Diaminohexanoic acid monohydrochloride', 'D-Lys hydrochloride', '(R)-lysine HCl salt', 'D-2,6-diaminohexanoic acid monohydrochloride', 'SCHEMBL706905', 'D-Lysine hydrochloride (1:1)', 'CHEBI:53558', 'DTXSID80884365', 'CS-D1670', 'HY-Y1804', 'LYSINE, D-, MONOHYDROCHLORIDE', 'AKOS015924114', 'AC-8659', 'D-2,6-diaminohexanoic acid hydrochloride', 'AS-14183', 'D-Lysine monohydrochloride, >=98% (TLC)', '(2R)-2,6-diaminohexanoic acid;hydrochloride', 'AM20100696', 'L0128', 'EN300-93767', 'L-9000', 'A936798', 'Q27124103', 'F1905-7192', 'Z1741982753', 'D-Lysine monohydrochloride, Vetec(TM) reagent grade, >=98%', 'D-Lysine', 'D-Lysine (monohydrochloride)', '7274-88-6']	146.105528	-0.4726999999999995	positive	mcebio	pluskal_mce_1D3_K15_id
XIGSAGMEBXLVJJ-YFKPBYRVSA-N	XIGSAGMEBXLVJJ	NC(=O)NCCCCC(N)C(=O)O	NC(=O)NCCCC[C@H](N)C(=O)O	L-Homocitrulline	['L-Homocitrulline', '1190-49-4', 'Homocitrulline', '(S)-2-Amino-6-ureidohexanoic acid', 'L-Lysine, N6-(aminocarbonyl)-', '(2S)-2-amino-6-(carbamoylamino)hexanoic acid', 'N(6)-carbamoyl-L-lysine', 'Homo-L-citrulline', 'N6-carbamoyl-L-Lysine', 'N(6)-(aminocarbonyl)-L-lysine', '133T7A0Y5K', 'L-Lysine, N(6)-(aminocarbonyl)-', '(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate', 'H-HOMOCIT-OH', 'Homocitrulline, L-', '(S)-2-Amino-6-ureidocaproic acid', 'UNII-133T7A0Y5K', 'MFCD00038143', 'NSC-27428', 'EINECS 214-722-0', 'n6-carbamoyl-lysine', 'NSC 27428', 'N-e-Carbamyl-L-lysine', 'N~6~-carbamoyl-L-lysine', 'bmse000442', 'N-epsilon-Carbamyl-L-lysine', 'SCHEMBL56915', 'LYSINE, N6-CARBAMOYL-', 'CHEBI:17443', 'XIGSAGMEBXLVJJ-YFKPBYRVSA-', 'XIGSAGMEBXLVJJ-YFKPBYRVSA-N', 'DTXSID301317386', 'AMY22717', 'LYSINE, N6-CARBAMOYL-, L-', 's6128', 'AKOS006272047', 'N-.EPSILON.-CARBAMYL-L-LYSINE', '2-amino-6-carbamoylamino-hexanoic acid', 'CS-W018790', 'HY-W018004', 'DS-15012', 'C02427', 'A892674', 'J-004062', 'Q18207833', 'InChI=1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1', 'DL-Homocitrulline', 'L-Homocitrulline', 'L-Homocitrulline', '1190-49-4']	189.111341	-0.7630999999999999	both	mcebio	pluskal_mce_1D3_K16_id
YMDXZJFXQJVXBF-UHFFFAOYSA-N	YMDXZJFXQJVXBF	CC1OC1P(=O)(O)O	CC1OC1P(=O)(O)O	(3-Methyloxiran-2-yl)phosphonic acid	['(3-Methyloxiran-2-yl)phosphonic acid', '23112-90-5', '1,2-EPOXYPROPYLPHOSPHONIC ACID', '[[2S,3R,(+)]-3-Methyloxiran-2-yl]phosphonic acid', '45629-00-3', 'MK-0955 (sodium)', 'Spectrum_001433', 'Spectrum2_000686', 'Spectrum3_001496', 'Spectrum4_000160', 'Spectrum5_001206', 'Lopac0_000959', 'BSPBio_003111', 'KBioGR_000640', 'KBioSS_001913', 'DivK1c_000933', 'SCHEMBL989825', 'SPBio_000811', 'CHEMBL1555455', 'KBio1_000933', 'KBio2_001913', 'KBio2_004481', 'KBio2_007049', 'KBio3_002611', 'DTXSID30860295', 'NINDS_000933', 'STL483424', 'IDI1_000933', 'P-(3-Methyl-2-oxiranyl)phosphonic acid', 'NCI60_000816', 'EN300-7598245', 'Phosphonic acid, (1,2-epoxypropyl)-, (+-)-', 'Hydrogen (2R,3S)-3-methyloxiran-2-ylphosphonic acid', 'ffm', 'Fosfomycin (sodium)', 'Fosfomycin Diastereomer 2', '3-Methyloxiranylphosphonic acid', '26016-99-9', '(3-Methyloxiran-2-yl)phosphonic acid', 'Fosfomycin (sodium)', '26016-99-9']	138.008195	-0.0911	missing	mcebio	pluskal_mce_1D3_K16_id
ONIBWKKTOPOVIA-BYPYZUCNSA-N	ONIBWKKTOPOVIA	O=C(O)C1CCCN1	O=C(O)[C@@H]1CCCN1	L-proline	"['L-proline', 'proline', '147-85-3', 'L-(-)-Proline', '(2S)-pyrrolidine-2-carboxylic acid', '(S)-Pyrrolidine-2-carboxylic acid', 'H-Pro-OH', '2-pyrrolidinecarboxylic acid', '(-)-Proline', '(-)-(S)-Proline', 'Prolinum', '(S)-2-Pyrrolidinecarboxylic acid', '(-)-2-Pyrrolidinecarboxylic acid', 'prolina', '(S)-Proline', 'L-Pyrrolidine-2-carboxylic acid', 'L-alpha-Pyrrolidinecarboxylic acid', '(S)-2-Carboxypyrrolidine', 'L-Prolin', 'Prolinum [Latin]', 'Prolina [Spanish]', 'Proline, L-', 'Proline (VAN)', '(L)-PROLINE', 'FEMA No. 3319', 'Proline [USAN:INN]', 'FEMA Number 3319', '2-Pyrrolidinecarboxylic acid, (S)-', 'PRO (IUPAC abbreviation)', 'CB 1707', '(S)-(-)-Proline', 'HSDB 1210', 'AI3-26710', 'UNII-9DLQ4CIU6V', '9DLQ4CIU6V', 'EINECS 205-702-2', 'NSC 46703', 'pro', 'CHEBI:17203', 'MFCD00064318', 'NSC-46703', '37159-97-0', 'CHEMBL54922', 'L-2-pyrrolidinecarboxylic acid', 'DTXSID5044021', 'EC 205-702-2', 'Prolinum (Latin)', 'prol', '4305-67-3', 'Proline (L-Proline)', 'PROLINE (II)', 'PROLINE [II]', 'PROLINE (MART.)', 'PROLINE [MART.]', 'PROLINE (EP MONOGRAPH)', 'PROLINE [EP MONOGRAPH]', 'PROLINE (USP MONOGRAPH)', 'PROLINE [USP MONOGRAPH]', 'Carboxypyrrolidine', 'L-(2,3-3H)Proline', 'Proline (USP)', '(2S)-pyrrolidin-1-ium-2-carboxylate', 'L-Proline, labeled with carbon-14', 'racemic proline', 'rac-proline', 'NSC46703', 's-proline', '3h-l-proline', 'L-Proline;', 'Proline, (S)-pyrrolidine-2-carboxylic acid, (-)-2-Pyrrolidinecarboxylic acid, (-)-Proline, (S)-(-)-Proline, (S)-2-Carboxypyrrolidine, (S)-2-Pyrrolidinecarboxylic acid, (S)-Proline, 2-Pyrrolidinecarboxylic acid, Carboxypyrrolidine, L-(-)-Proline, L-Pyrrolidine-2-carboxylic acid, L-alpha-Pyrrolidinecarboxylic acid, NSC 46703', 'H-Pro', '(2S)-proline', 'Pro-OH', 'L-Proline,(S)', 'L-Pro-OH', '(-)-Proline (S)-2-Carboxypyrrolidine', '2-Pyrrolidinecarboxylate', 'L-Proline (JP17)', 'PROLINE [VANDF]', 'PROLINE [HSDB]', 'PROLINE [INCI]', 'PROLINE [USAN]', 'PROLINE [INN]', 'PROLINE [MI]', 'L-PROLINE [FCC]', 'L-PROLINE [JAN]', 'L-PROLINE [FHFI]', 'PROLINE [WHO-DD]', 'bmse000047', 'bmse000947', '(2S)-2-carboxypyrrolidine', 'SCHEMBL7792', 'L-PROLINE [USP-RS]', '(S)-2-Pyrralidinecarboxylate', '(S)-2-Pyrrolidinecarboxylate', '(-)-2-Pyrrolidinecarboxylate', '(S)-(-)-PROLIN', 'GTPL3314', 'DTXCID3024021', 'L-Proline, 99%, FCC, FG', '(S)-2-Pyrralidinecarboxylic acid', 'pyrrolidin-2-(S)-carboxylic acid', 'Pharmakon1600-01301007', 'pyrrolidine-2-(S)-carboxylic acid', 'BCP25292', 'HY-Y0252', '(S) -pyrrolidine-2-carboxylic acid', 'L-Proline, >=99.0% (NT)', '(S)-(-)-Pyrrolidine-2-carboxylate', 'BDBM50000100', 'NCGC00014017', 'NSC760114', 's5629', 'AKOS010372120', 'AKOS015856025', 'CCG-214709', 'CS-W019861', 'DB00172', 'NSC-760114', '(S)-(-)-Pyrrolidine-2-carboxylic acid', 'NCGC00014017-02', 'NCGC00014017-03', 'NCGC00097126-01', 'AC-11190', 'AS-10803', 'L-Proline, BioUltra, >=99.5% (NT)', 'L-Proline, SAJ special grade, >=99.0%', 'AM20080359', 'L-Proline, Vetec(TM), 98.5-101.5%', 'NS00074201', 'P0481', 'EN300-52624', 'L-Proline, Vetec(TM) reagent grade, >=99%', 'C00148', 'D00035', 'L-Proline, ReagentPlus(R), >=99% (HPLC)', 'M02947', 'P17692', 'Q-201327', 'L-Proline, certified reference material, TraceCERT(R)', 'Q20035886', 'A01B5B63-CC3D-4796-A7B4-C2DE26A6FA93', 'F0001-2348', ""Flavor and Extract Manufacturers' Association No. 3319"", 'Proline, European Pharmacopoeia (EP) Reference Standard', 'Z756429958', 'L-Proline, United States Pharmacopeia (USP) Reference Standard', 'L-Proline, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Proline, from non-animal source, meets EP, USP testing specifications, suitable for cell culture', '(s)-prolin', 'femanumber3319', '(s)-2-pyrrolidinecarboxylicaci', '(s)-2-pyrrolidinecarboxylicacid', '(2S)-Pyrrolidin-2-carbonsalphaure', 'DB-029981', 'BB 0242381', 'L-proline', 'L-Proline', '147-85-3']"	115.063329	-0.177	missing	mcebio	pluskal_mce_1D3_K16_id
BRMWTNUJHUMWMS-LURJTMIESA-N	BRMWTNUJHUMWMS	Cn1cnc(CC(N)C(=O)O)c1	Cn1cnc(C[C@H](N)C(=O)O)c1	1-Methyl-L-histidine	['1-Methyl-L-histidine', '332-80-9', '1-Methylhistidine', 'H-His(1-Me)-OH', 'pi-methylhistidine', 'N1-Methyl-L-histidine', 'L-1-Methylhistidine', '4-Methyl-Histidine', 'L-Histidine, 1-methyl-', '1-methyl histidine', '(S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid', '1-N-Methyl-L-histidine', '1 methylhistidine', 'Histidine, 1-methyl-, L-', '1-Methyl-Histidine', 'CHEBI:50599', '1-MHis', 'N(tele)-methyl-L-histidine', '(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid', 'CHEMBL1233327', '3-Methyl-L-histidine (archaic)', '583O01BJ32', '3-(1-Methylimidazol-4-yl)-L-alanine', 'N|O-Methyl-L-histidine', '(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid', 'UNII-583O01BJ32', 'NSC-524367', 'HIC', 'EINECS 206-368-0', 'NSC 524367', 'Nt-Methyl-L-histidine', 'H-His(Ntau-Me)-OH', 'Ntau-Methyl-L-histidine', 'histidine, 1-Methyl-L-', 'Histidine, N-tau-methyl-', 'TELE-METHYLHISTIDINE', 'bmse000449', 'SCHEMBL52216', '.TAU.-METHYLHISTIDINE', '1-methyl histidine (L-form)', 'DTXSID50186848', 'L-Histidine, 1-methyl- (9CI)', 'BDBM50463197', 'Histidine, 1-methyl-, L- (8CI)', 'MFCD00005295', 'AKOS016843072', 'CS-W017722', 'DB04151', 'FD21681', 'HY-W017006', 'AS-57334', '1-Methyl-L-histidine, >=98.0% (TLC)', 'DB-008068', 'EN300-1168703', 'J-019123', 'Q27094989', 'ABB55D30-E94C-412D-9B7A-E423FA8C1620', 'InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s', '1-Methyl-L-histidine', '1-Methyl-L-histidine', '332-80-9']	169.085127	-0.68021	both	mcebio	pluskal_mce_1D3_K16_id
VZCYOOQTPOCHFL-UPHRSURJSA-N	VZCYOOQTPOCHFL	O=C(O)C=CC(=O)O	O=C(O)/C=C\C(=O)O	maleic acid	['maleic acid', '110-16-7', 'cis-butenedioic acid', 'Toxilic acid', 'Maleinic acid', 'Malenic acid', '(2Z)-but-2-enedioic acid', '(Z)-Butenedioic acid', '2-Butenedioic acid (Z)-', 'maleate', '2-Butenedioic acid (2Z)-', 'cis-1,2-Ethylenedicarboxylic acid', 'Kyselina maleinova', '(Z)-2-Butenedioic acid', 'Butenedioic acid, (Z)-', '2-Butenedioic acid, (Z)-', '2-Butenedioic acid', 'cis-2-Butenedioic acid', '1,2-Ethylenedicarboxylic acid, (Z)', 'H2male', 'CCRIS 1115', 'HSDB 666', '(Z)-but-2-enedioic acid', 'cis-but-2-enedioic acid', 'Malezid CM', 'AI3-01002', '(2Z)-2-Butenedioic acid', 'EINECS 203-742-5', 'NSC 25940', 'UNII-91XW058U2C', 'BRN 0605762', 'Scotchbond Multipurpose Etchant', 'DTXSID8021517', 'CHEBI:18300', '91XW058U2C', 'MFCD00063177', 'NSC-25940', '68307-91-5', 'DTXCID201517', 'EC 203-742-5', '4-02-00-02199 (Beilstein Handbook Reference)', 'NSC25940', 'MALEIC ACID (II)', 'MALEIC ACID [II]', '(Z)-2-Butenedioate', 'MALEIC ACID (MART.)', 'MALEIC ACID [MART.]', 'MAE', 'MALEIC ACID (USP-RS)', 'MALEIC ACID [USP-RS]', '(2Z)-but-2-enedioate', 'MALEIC ACID (EP MONOGRAPH)', 'MALEIC ACID (USP IMPURITY)', 'MALEIC ACID [EP MONOGRAPH]', 'MALEIC ACID [USP IMPURITY]', 'Kyselina maleinova [Czech]', 'CAS-110-16-7', 'Maleic acid [NF]', 'MALIC ACID IMPURITY B (EP IMPURITY)', 'MALIC ACID IMPURITY B [EP IMPURITY]', '26099-09-2', 'NA2215', 'SODIUM AUROTHIOMALATE IMPURITY A (EP IMPURITY)', 'SODIUM AUROTHIOMALATE IMPURITY A [EP IMPURITY]', '(2Z)-Butene-2-dioic acid', 'maleic-acid', 'Cis-butenedioate', '2-Butenedioate', '(z)-butenedioate', '1ahy', '1tok', 'NCGC00091192-02', 'cis-2-Butenedioate', 'bis-hydrogen maleate', 'Maleic acid [NA2215] [Corrosive]', 'cis-but-2-enedioate', 'Maleic acid, 99%', 'Maleic acid (8CI)', 'CIS-MALEIC ACID', '(2Z)-2-Butenedioate', 'Butenedioic acid,(Z)-', '10237-70-4', '(2Z)-Butene-2-dioate', 'MALEIC ACID [MI]', 'SCHEMBL613', 'bmse000212', 'Maleic acid [NA2215]', 'WLN: QV1U1VQ-C', 'MALEIC ACID [HSDB]', 'MALEIC ACID [INCI]', 'MLS002153468', '2-butenedioic acid, (2Z)-', 'MALEIC ACID [WHO-DD]', '(2Z)-2-Butenedioic acid #', 'CHEMBL539648', 'GTPL9630', '1-(o-Tolyl)piperazinehydrochloride', 'HMS2236F09', 'Maleic acid, for synthesis, 99%', 'HY-Y0367', 'STR03481', 'Tox21_113105', 'Tox21_202193', 'Tox21_303045', '1,2-Ethylenedicarboxylic acid, cis-', '2-Butenedioic acid (2Z)- (9CI)', 's3086', 'AKOS000268822', 'Tox21_113105_1', 'DB04299', 'Maleic acid [NA2215]  [Corrosive]', 'NCGC00090970-01', 'NCGC00090970-02', 'NCGC00090970-03', 'NCGC00257215-01', 'NCGC00259742-01', '(Z)-BUT-2-ENE-1,4-DIOIC ACID', 'inverted exclamation markY99.0% (HPLC)', 'Maleic acid, tested according to Ph.Eur.', 'SMR001230824', '(Z)-1,2-ETHYLENEDICARBOXYLIC ACID', 'CIS-ETHYLENE-1,2-DICARBOXYLIC ACID', 'DB-248216', 'CS-0015079', 'M0006', 'Maleic acid, SAJ special grade, >=99.0%', 'Maleic acid, Vetec(TM) reagent grade, 98%', 'NS00008966', '1,2-ETHYLENEDICARBOXYLIC ACID, (Z)-', '1, (Z)', 'C01384', 'EN300-305309', 'Q42038', 'A802156', 'Maleic acid, ReagentPlus(R), >=99.0% (HPLC)', 'J-521667', 'J-610085', 'F2191-0240', '3B685B85-C1F3-4E32-9DBC-3854162A8DE1', 'Maleic acid, European Pharmacopoeia (EP) Reference Standard', 'Maleic acid, Standard for quantitative NMR, TraceCERT(R)', 'Maleic acid, United States Pharmacopeia (USP) Reference Standard', 'Maleic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'maleic acid', 'Maleic Acid', '110-16-7']	116.010959	-0.2881999999999998	negative	mcebio	pluskal_mce_1D3_K16_id
ADVPTQAUNPRNPO-REOHCLBHSA-N	ADVPTQAUNPRNPO	NC(CS(=O)O)C(=O)O	N[C@@H](CS(=O)O)C(=O)O	L-Cysteinesulfinic acid	['L-Cysteinesulfinic acid', '1115-65-7', '3-Sulfino-L-alanine', '3-sulphino-L-alanine', '(2R)-2-amino-3-sulfinopropanoic acid', '3-sulfinoalanine', 'Cysteine sulfinate', 'L-Alanine, 3-sulfino-', 'L-Cysteine sulfinic acid', 'L-Cysteinesulphinic Acid', 'L-cysteine sulphinic acid', 'Sulfino-D-alanine', 'Cysteinesulfinic acid', 'Alanine 3-sulfinic acid', 'Cysteinesulfinic acid, L-', '56X032NVQL', 'CHEBI:16345', 'L-2-Amino-3-sulfinopropionic acid', 'Cysteine hydrogen sulfite ester', 'L-CYSTEINESULFINICACID', 'S-sulfinocysteine', '3-sulfino-alanine', 'EINECS 214-228-5', '3-sulfino- Alanine', 'L-cysteinesulfinic-acid', 'S-cysteinesulfinic acid', 'Tocris-0216', 'L-CSA', 'Biomol-NT_000190', 'bmse000706', 'Alanine, 3-sulfino-, L-', 'UNII-56X032NVQL', 'C3H7NO4S.H2O', 'Lopac0_000263', 'CYSTEINESULFINATE, L-', 'SCHEMBL189097', 'BPBio1_001212', 'GTPL5447', 'CHEMBL1160508', 'DTXSID20862546', 'HMS3260F08', 'HMS3411A19', 'HMS3675A19', 'Tox21_500263', 'CYSTEINESULFINIC ACID, (+)-', 'HB0380', 'AKOS006280503', 'CCG-204358', 'DB02153', 'LP00263', 'SDCCGSBI-0050251.P002', 'NCGC00024500-01', 'NCGC00024500-02', 'NCGC00024500-03', 'NCGC00024500-04', 'NCGC00024500-05', 'NCGC00260948-01', 'NCGC00387045-02', 'MS-22867', 'HY-100804', 'CS-0020450', 'EU-0100263', 'NS00014866', '(2R)-2-amino-3-[(R)-sulfino]propanoic acid', 'C 4418', 'C00606', 'G12114', 'S-CYSTEINESULFINIC ACID; S-SULFINOCYSTEINE', 'SR-01000075758', 'SR-01000597398', 'Q2823252', 'SR-01000075758-1', 'SR-01000597398-1', 'FF909059-FA51-40A0-8973-9E4ECFB8C92A', 'L-Cysteinesulfinic Acid (DISCONTINUED, Offer C997750)', '207121-48-0', 'L-Cysteinesulfinic acid (monohydrate)', 'L-Cysteinesulfinic acid monohydrate', 'L-Cysteinesulfinic Acid, Monohydrate', 'L-Alanine, 3-sulfino-, hydrate (1:1)', '(2R)-2-amino-3-sulfinopropanoic acid;hydrate', '3-Sulfino-L-alanine Monohydrate', 'SCHEMBL17513726', 'SCHEMBL21837287', 'DTXSID601017569', '3-Sulfino-L-alanine hydrate (1:1', 'MFCD00150732', 'AKOS024370926', 'CS-W017946', 'HY-W017230', 'AS-62983', 'L-Cysteinesulfinic acid monohydrate, 99%', '(2R)-2-amino-3-sulfinopropanoic acid hydrate', 'J-013537', 'L-Cysteinesulphinic acid, monohydrate (H-L-Cys(O2H)-OH.H2O)', 'L-Cysteinesulfinic acid', 'L-Cysteinesulfinic acid (monohydrate)', '207121-48-0']	153.009579	-1.38	missing	mcebio	pluskal_mce_1D3_K16_id
CMUHFUGDYMFHEI-QMMMGPOBSA-N	CMUHFUGDYMFHEI	Nc1ccc(CC(N)C(=O)O)cc1	Nc1ccc(C[C@H](N)C(=O)O)cc1	4-Amino-L-Phenylalanine	['4-Amino-L-Phenylalanine', '943-80-6', 'p-amino-l-phenylalanine', 'H-Phe(4-NH2)-OH', '4-Aminophenylalanine', '(2S)-2-amino-3-(4-aminophenyl)propanoic acid', '2410-24-4', 'L-4-Aminophenylalanine', '(S)-2-amino-3-(4-aminophenyl)propanoic acid', 'p-Aminophenylalanine', '4-amino-phenylalanine', 'aminophenylalanine', 'Phenylalanine, 4-amino-', 'L-Phenylalanine, 4-amino-', '(S)-2-Amino-3-(4-aminophenyl)propionic acid', 'para-Aminophenylalanine', 'L-(+)-p-Aminophenylalanine', 'CHEBI:29737', 'MFCD00069927', '1567B560CH', '4-Amino-L-phenylalanine hydrate', 'L-4-aminophe', '4-Aminophenylalanine #', 'H-p-Amino-Phe-OH HCl', 'L-4-NH2-Phe-OH', 'para-Amino-phe', '4-Amino-Phe-OH', 'L-4-amino phenylalanine', '(2S)-3-(4-aminophenyl)-2-azanyl-propanoic acid', 'SCHEMBL43852', 'CHEMBL231389', 'UNII-1567B560CH', 'DTXSID90178828', 'AKOS006238125', 'AKOS015855687', 'AC-5868', 'AM82697', 'CS-W017196', 'GS-6191', 'HY-W016480', 'AC-13622', 'PD158334', 'EN300-118972', 'F16190', 'M01306', 'p-Amino-L-phenylalanine hydrochloride (Salt/Mix)', 'A844939', 'J-300372', 'Q-101630', 'Q27110251', '4-Amino-L-Phenylalanine', '4-Amino-L-phenylalanine', '943-80-6']	180.089878	-0.2121199999999999	positive	mcebio	pluskal_mce_1D3_K16_id
RGHNJXZEOKUKBD-SQOUGZDYSA-N	RGHNJXZEOKUKBD	O=C(O)C(O)C(O)C(O)C(O)CO	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	gluconic acid	['gluconic acid', 'D-gluconic acid', '526-95-4', 'dextronic acid', 'maltonic acid', 'Glycogenic acid', '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid', 'Glosanto', 'Pentahydroxycaproic acid', 'gluconate', 'Gluconic acid, D-', 'D-Gluco-hexonic acid', 'Glyconic acid', 'Gluconic acid (VAN)', '133-42-6', 'HSDB 487', 'D-Gluconsaeure', 'D-Glukonsaeure', 'BRN 1726055', 'EINECS 208-401-4', 'UNII-R4R8J0Q44B', 'NSC 77381', 'R4R8J0Q44B', 'DTXSID8027169', 'CHEBI:33198', '2,3,4,5,6-Pentahydroxyhexanoic acid', 'GLUCONAL GA-50', 'Hexonic acid', 'DTXCID307169', 'INS NO.574', 'DTXSID8042000', 'INS-574', 'EC 208-401-4', '4-03-00-01255 (Beilstein Handbook Reference)', 'Dextronate', 'Glycogenate', 'Glyconate', 'Maltonate', 'NSC-77381', '157663-13-3', 'E-574', '124423-64-9', 'GCO', 'GLUCONIC ACID (MART.)', 'GLUCONIC ACID [MART.]', 'AMMONIUM GLUCONATE', '2,3,4,5,6-pentahydroxyhexanoate', '19222-41-4', 'NSC77381', 'sodium-gluconate', 'ketogluconic acid', 'D-?Gluconic acid', 'Pentahydroxycaproate', 'SCHEMBL971', 'bmse000084', 'GLUCONIC ACID [MI]', 'Pesticide Code: 000104', 'GLUCONIC ACID [HSDB]', 'GLUCONIC ACID [INCI]', 'GLUCONIC ACID [VANDF]', 'CHEMBL464345', 'D-Gluconic acid 50% in water', 'GLUCONIC ACID [WHO-DD]', 'CHEBI:24266', 'RGHNJXZEOKUKBD-SQOUGZDYSA-N', 'DTXCID201012074', 'D-Gluconic Acid (50% in Water)', 'GluconicAcid(containsGluconolactone)', 'HY-Y0569', '2,3,4,5,6-pentahydroxy-hexanoate', 'Tox21_202745', 'MFCD00004240', 's3595', '2,3,4,5,6-Pentahydroxycaproic acid', 'AKOS015895892', 'DB13180', '2,3,4,5,6-pentahydroxy-hexanoic acid', 'Gluconic Acid (contains Gluconolactone)', 'NCGC00260293-01', 'CAS-526-95-4', 'E574', 'CS-0015343', 'G0036', 'NS00008847', '2,3,4,5,6-Pentahydroxycaproic acid solution', 'C00257', 'D70789', 'EN300-7392806', 'Q407569', 'W-109086', '6E52B5FC-5676-4139-977A-4D643EDDB159', 'D-Gluconic acid - 45-50% in water', 'WURCS=2.0/1,1,0/[A2122h]/1/', 'gluconic acid', 'D-Gluconic acid', '526-95-4']	196.058303	-3.4931000000000005	negative	mcebio	pluskal_mce_1D3_K16_id
JDHILDINMRGULE-LURJTMIESA-N	JDHILDINMRGULE	Cn1cncc1CC(N)C(=O)O	Cn1cncc1C[C@H](N)C(=O)O	3-Methyl-L-histidine	['3-Methyl-L-histidine', '368-16-1', '3-Methylhistidine', 'H-His(3-Me)-OH', '(S)-2-Amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid', '3-N-Methyl-L-histidine', 'L-Histidine, 3-methyl-', 'N(pi)-Methyl-L-histidine', 'N(pros)-methyl-L-histidine', 'Tau-methylhistidine', 'L-3-Methylhistidine', 'N3-Methyl-L-histidine', 'N-pros-Methyl-L-histidine', 'N(pai)-Methyl-L-histidine', 'MEH8O8Y0H0', '(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid', '(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid', 'H-His(pi-Me)-OH', '(2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate', '3,methylhistidine', '3-methyl histidine', 'EINECS 206-704-6', '1-Methylhistidine #', 'pi-Methyl-L-histidine', 'Np-Methyl-L-histidine', 'Tau-Methyl-L-histidine', 'histidine, 3-Methyl-L-', 'PROS-METHYLHISTIDINE', 'UNII-MEH8O8Y0H0', 'Histidine, 3-methyl-, L-', 'SCHEMBL28560', '3-N-Methyl-L-histidine Hydrate', 'CHEBI:27596', 'DTXSID90920521', 'MFCD00083658', 'AKOS006274125', 'CS-W017723', 'FD21706', 'HY-W017007', 'AS-49168', 'PD099650', 'C01152', 'EN300-1300916', 'A1-44857', 'Q18416004', '(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoate', '3-Methyl-L-histidine', '3-Methyl-L-histidine', '368-16-1']	169.085127	-0.6802099999999991	both	mcebio	pluskal_mce_1D3_K16_id
FHQDWPCFSJMNCT-UHFFFAOYSA-N	FHQDWPCFSJMNCT	Cn1cnc(CCN)c1	Cn1cnc(CCN)c1	1-Methylhistamine	['1-Methylhistamine', '501-75-7', 'Tele-methylhistamine', '2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine', 'N1-Methylhistamine', 'N-Telle-methylhistamine', '2-(1-methyl-1H-imidazol-4-yl)ethanamine', '1-Methyl-1H-imidazole-4-ethanamine', '1H-Imidazole-4-ethanamine, 1-methyl-', '2-(1-methylimidazol-4-yl)ethanamine', 'Ntau-Methylhistamine', 'N-tele-Methylhistamine', '1-Methyl-4-histamine', 'NSC 66736', 'Imidazole, 4-(2-aminoethyl)-1-methyl-', 'CHEBI:29009', '2-(1-Methyl-1H-imidazol-4-yl)ethylamine', 'N(tele)-methylhistamine', '1-Methyl-4-(2-aminoethyl)imidazole', 'KCB81T4EOF', '1H-IMIDAZOLE, 4-(1-AMINOETHYL)-1-METHYL-', 'NSC-66736', '1-Methyl-4-(.beta.-aminoethyl)imidazole', 'N(sup 1)-Methylhistamine', 'N-[3H]methylhistamine', '1-methyl-4-(b-aminoethyl)imidazole', '4-(1-aminoethyl)-1-methyl-1H-imidazole', 'UNII-KCB81T4EOF', '1-Methyl-4-(beta-aminoethyl)imidazole', 'BRN 0110757', 'NT-methylhistamine', '4-(2-Aminoethyl)-1-methylimidazole', 'N(1)-methylhistamine', 'Histamine, 1-methyl-', 'N.tau.-Methylhistamine', 'N( 1)-Methylhistamine', 'Lopac-M-4910', 'CHEMBL507', 'Lopac0_000757', '5-25-09-00527 (Beilstein Handbook Reference)', 'SCHEMBL196356', 'GTPL1241', 'GTPL1242', 'SCHEMBL3826532', 'DTXSID30198207', 'NSC66736', 'BDBM50198912', 'MFCD01941538', 'PDSP1_000511', 'PDSP2_000509', '2-(1-Methylimidazole-4-yl)ethanamine', '4-(2-aminoethyl)-1-methyl-Imidazole', 'AKOS006350836', 'CCG-204842', 'HY-W062542', 'SB15504', 'SDCCGSBI-0050735.P002', 'NCGC00015677-01', 'NCGC00015677-02', 'NCGC00015677-03', 'NCGC00015677-04', 'NCGC00162240-01', 'AS-50436', 'H137', 'DB-354644', 'CS-0054396', 'NS00121316', '[2-(1-methyl-1H-imidazol-4-yl)ethyl]amine', '2-(1-Methyl-1H-imidazol-4-yl)ethylamine #', 'C05127', 'EN300-116916', 'P10213', 'L000842', 'Q27078070', 'AF9B9F65-564B-4C50-B4AF-F195114242DE', 'FT-0608087', 'FT-0701318', '6481-48-7', '1-Methylhistamine (dihydrochloride)', '1-Methylhistamine dihydrochloride', '2-(1-Methyl-1H-imidazol-4-yl)ethanamine dihydrochloride', '2-(1-methylimidazol-4-yl)ethanamine;dihydrochloride', '1-Methylhistamine (hydrochloride)', '2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine dihydrochloride', 'MFCD00037000', '1-METHYLHISTAMINE 2HCL', '1-Methyl-4-(beta-aminoethyl)imidazole dihydrochloride', '1-Methyl-4-[beta-aminoethyl]imidazole dihydrochloride', 'Methylhistamine diHCl', 'EU-0100757', 'SCHEMBL1320841', 'CHEMBL1487156', 'DTXSID201017448', 'Tox21_500757', '1H-Imidazole-4-ethanamine,1-methyl-', 'AKOS016367671', 'CCG-222061', 'HY-W053787', 'LP00757', 'NCGC00094097-01', 'NCGC00261442-01', 'NS-01990', 'CS-0046885', 'M 4910', 'W10018', 'EN300-7399032', 'A923730', 'SR-01000075290', '1-methyl-4-(2-aminoethyl)imidazole dihydrochloride', 'SR-01000075290-1', '1-Methylhistamine dihydrochloride, >=98% (TLC), powder', '2-(1-Methyl-1H-imidazol-4-yl)ethanaminedihydrochloride', '[2-(1-methyl-1H-imidazol-4-yl)ethyl]amine dihydrochloride', '2(1-Methyl-1H-imidazol-4-yl)-ethylamine bis hydrochloride', '1-Methylhistamine', '1-Methylhistamine (dihydrochloride)', '6481-48-7']	125.095297	-0.1334100000000001	positive	mcebio	pluskal_mce_1D3_K17_id
QAWIHIJWNYOLBE-OKKQSCSOSA-N	QAWIHIJWNYOLBE	NC(C(=O)O)C1CC(Cl)=NO1	N[C@H](C(=O)O)[C@@H]1CC(Cl)=NO1	acivicin	['acivicin', '42228-92-2', 'Antibiotic AT 125', 'AT-125', 'Acivicine', 'AT 125', 'Acivicino', 'Acivicinum', 'NSC-163501', 'ACIA', 'NSC 163501', 'U 42126', 'U-42,126', 'NSC163501', '(2S)-2-Amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid', 'U-42126', '(alphaS,5S)-alpha-Amino-3-chloro-2-isoxazoline-5-acetic acid', 'U 42,126', 'DTXSID0046010', 'CHEBI:74545', '(S)-2-Amino-2-((S)-3-chloro-4,5-dihydroisoxazol-5-yl)acetic acid', 'O0X60K76I6', '(alpha-S,5S)-alpha-Amino-3-chloro-4,5-dihydro-5-isoxazoleacetic acid', '(2S)-Amino[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]ethanoic acid', 'Acivicin [USAN:INN]', 'Acivicine [INN-French]', 'Acivicinum [INN-Latin]', 'Acivicino [INN-Spanish]', 'UNII-O0X60K76I6', 'NCGC00095996-01', 'AT-125;U-42126', 'BRN 1074648', 'Spectrum_000343', 'ACIVICIN [USAN]', 'Acivicin (USAN/INN)', 'ACIVICIN [INN]', 'Spectrum3_001857', 'Spectrum4_000902', 'Spectrum5_001706', '(S-(R*,R*))-4,5-Dihydro-alpha-amino-3-chloro-5-isoxazoleacetic acid', 'ACIVICIN [MART.]', 'ACIVICIN [WHO-DD]', 'NCIMech_000028', 'SCHEMBL4159', 'BSPBio_003274', 'KBioGR_001364', 'KBioSS_000823', 'DivK1c_000672', 'SPECTRUM1502002', 'Acivicin, >=98% (HPLC)', 'CHEMBL1231101', 'DTXCID8026010', 'GTPL11402', 'HMS502B14', 'KBio1_000672', 'KBio2_000823', 'KBio2_003391', 'KBio2_005959', 'KBio3_002775', 'NINDS_000672', 'QAWIHIJWNYOLBE-OKKQSCSOSA-N', 'AT125', 'Tox21_111545', '(alphaS,5S)-alpha-Amino-3-chlor-4,5-dihydro-5-isoxazolylessigsaeure', 'CCG-35436', 'MFCD00866432', 'NSC823856', 'AKOS027327575', 'CS-W017302', 'HY-W016586', 'NSC-823856', 'IDI1_000672', 'NCGC00178172-01', 'AS-56028', 'NCI60_001241', 'CAS-42228-92-2', 'NS00076158', 'D02755', 'A825818', 'Q4674217', '5-Isoxazoleacetic acid,5-dihydro-, [S-(R*,R*)]-', 'BRD-K11632748-001-02-5', 'alphaS-amino-3-chloro-4,5S-dihydro-5-isoxazoleacetic acid', '(2S)-amino[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]ethanoic acid', '(S)-2-Amino-2-((S)-3-chloro-4,5-dihydroisoxazol-5-yl)aceticacid', '(2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]acetic acid', '(2S)-amino[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid', '(alphaS,5S)-alpha-amino-3-chloro- 4,5-dihydro-5-isoxazol-acetic acid', '(alphaS,5S)-alpha-amino-3-chloro-4,5-dihydro-5-isoxazol-acetic acid', '(alphaS,5S)-alpha-amino-3-chloro-4,5-dihydro-5-isoxazole acetic acid', '(alphaS,5S)-alpha-Amino-3-chloro-4,5-dihydro-5-isoxazoleacetic Acid', '.alpha.-Amino-3-chloro-4,5-dihydro-[S-(R*,R*)]-5-isoxazoleacetatic acid', '5-Isoxazoleacetic acid, alpha-amino-3-chloro-4,5-dihydro-, (S-(R*,R*))-', '5-ISOXAZOLEACETIC ACID, .ALPHA.-AMINO-3-CHLORO-4,5-DIHYDRO-, (S-(R*,R*))-', '5-ISOXAZOLEACETIC ACID, 4,5-DIHYDRO-alpha-AMINO-3-CHLORO-, (S-(R*,R*))-', 'AT-125; U-42126', 'acivicin', 'Acivicin', '42228-92-2']	178.01452	-0.2604999999999999	missing	mcebio	pluskal_mce_1D3_K17_id
XMIIGOLPHOKFCH-UHFFFAOYSA-N	XMIIGOLPHOKFCH	O=C(O)CCc1ccccc1	O=C(O)CCc1ccccc1	hydrocinnamic acid	['hydrocinnamic acid', '3-phenylpropionic acid', '3-Phenylpropanoic acid', '501-52-0', 'Benzenepropanoic acid', 'Benzylacetic acid', 'Dihydrocinnamic acid', 'Benzenepropionic acid', '3-Phenyl propionic acid', 'Phenylpropanoic acid', '3-Phenyl-propionic acid', 'Phenylpropanoate', 'BETA-PHENYLPROPIONIC ACID', 'Phenylpropionic acid', 'PHENYL PROPIONIC ACID', 'hydrocinnamate', 'FEMA No. 2889', 'NSC 9272', 'MFCD00002771', 'HYDROCINNAMIC-D5 ACID', '35845-62-6', 'CHEMBL851', '.beta.-Phenylpropanoic acid', '.beta.-Phenylpropionic acid', '5Q445IN5CU', 'DTXSID2047064', 'CHEBI:28631', 'NSC-9272', '3PP', 'Hydrocinnamic Acid (3-Phenylpropanoic Acid)', '3-PHENYLPROPIONIC ACID3-Phenyl-propionic acid', 'HCI', '3-Phenylpropionic acid;3-Phenylpropanoic acid;3-Phenyl-n-propionic acid', 'beta-phenylpropionate', '3-Phenylpropionicacid', 'CCRIS 3199', '3-Phenyl propanoic acid', 'EINECS 207-924-5', 'BRN 0907515', 'UNII-5Q445IN5CU', 'Hydrozimtsaeure', 'Dihydrocinnamate', 'hydrocinnamicacid', 'AI3-00892', 'Benzenepropionate', 'Hyrocinnamic acid', 'b-Phenylpropionate', 'w-Phenylpropanoate', '1ahx', '1tog', '1toi', '1toj', '3-Phenylpropionsaeure', 'omega-Phenylpropanoate', '3-phenylproionic acid', 'b-Phenylpropionic acid', 'w-Phenylpropanoic acid', '3-Phenyl-n-propionate', 'beta-Phenylpropioic acid', '3-phenyl-propanoic acid', 'omega-Phenylpropanoic acid', 'Hydrocinnamic acid, 99%', '3-Phenyl-n-propionic acid', 'bmse000675', 'I(2)-phenylpropionic acid', 'SCHEMBL3419', '4-09-00-01752 (Beilstein Handbook Reference)', 'HYDROCINNAMIC ACID [MI]', 'DTXCID0027064', 'NSC9272', '3-Phenylpropionic acid, 99%, FG', 'AMY39410', 'HY-Y1088', '3PP; 3-PHENYLPROPIONIC ACID', 'Tox21_302329', 'BBL011572', 'BDBM50304072', 's6254', 'STK286011', '3-PHENYLPROPIONIC ACID [FHFI]', 'AKOS000119624', 'BS-3829', 'CS-W019781', 'DB02024', 'Hydrocinnamic acid, analytical standard', 'NCGC00256189-01', 'BP-21020', 'CAS-501-52-0', 'SY001654', 'DB-014319', 'H0183', 'NS00002042', '3-phenylpropanoic acid;3-Phenylpropionic Acid', 'EN300-17962', 'C05629', 'A851541', 'Q4358522', 'W-105981', 'Z57127332', 'F2191-0065', 'E76D1F9D-CBB1-4B91-8949-75B4F6F4C481', 'Hydrocinnamic acid; 3-Phenylpropanoic acid; beta-Phenylpropionic acid', 'InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11', 'HYDROCINNAMIC-D9 ACID', 'FT-0616346', '3-Phenylpropionic acid; 3-Phenylpropanoic acid; 3-Phenyl-n-propionic acid', 'hydrocinnamic acid', 'Hydrocinnamic acid', '501-52-0']	150.06808	1.64909	missing	mcebio	pluskal_mce_1D3_K17_id
XUFXOAAUWZOOIT-UGEKTDRHSA-N	XUFXOAAUWZOOIT	CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	acarbose	"['acarbose', '56180-94-0', 'Glucobay', 'Bay g 5421', 'CHEBI:2376', 'MFCD00869592', 'Acarbose hydrate', 'SMR000466376', 'SR-01000759407', 'Glucobay;', 'Prandase;', 'Precose;', 'Acarbose,(S)', 'Acarbose; O-4,6-Dideoxy-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-enyl]amino]-?-d-glucopyranosyl-(1?4)-O-?-d-glucopyranosyl-(1?4)-d-glucopyranose', 'Precose (TN)', 'Acarbose for identification', 'Acarbose (JAN/USAN/INN)', 'MLS000759506', 'MLS001424056', 'MLS006011898', 'SPECTRUM1505172', 'CHEMBL404271', 'SCHEMBL5316305', 'Acarbose for peak identification', 'CHEMBL3734896', 'BDBM23406', 'HMS2051F03', 'HMS2093I22', 'HMS2236P06', 'Pharmakon1600-01505172', 'C25H43NO18;', 'BDBM50180587', 'NSC758915', 'AKOS005622515', 'CCG-100913', 'CCG-213345', 'MD-0230', 'NC00163', 'NCGC00160515-01', '(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol', 'SBI-0206777.P001', 'C06802', 'D00216', 'AB00639959-06', 'AB00639959_08', 'Abamectin, Antibiotic for Culture Media Use Only', 'Q-200574', 'SR-01000759407-4', 'SR-01000759407-5', 'SR-01000759407-6', 'BRD-A16444946-001-07-1', '(3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol', '4"",6""-Dideoxy-4""-([1S]-[1,4,6/5]-4,5,6-trihydroxy-3-hydroxymethyl-2-yclohexenylamino)-maltotriose', '4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose; Precose (TN);', 'Precose', 'Acarbosum', 'Prandase', 'BAY-g 5421', '4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose', 'xan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol', 'NSC-758915', '(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)o', 'BBL030515', 'STK801930', '(3R,4R,5S,6R)-5-(((2R,3R,4R,5S,6R)-5-(((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4-triol', 'WURCS=2.0/3,3,2/[a2122h-1x_1-5][a2122h-1a_1-5][a2122m-1a_1-5_4*NC^SC^SC^SC^RCCO/7=^ZC$3/6O/5O/4O]/1-2-3/a4-b1_b4-c1', 'acarbose', 'Acarbose', '56180-94-0']"	645.248014	-8.564500000000011	both	mcebio	pluskal_mce_1D3_K17_id
DUUGKQCEGZLZNO-UHFFFAOYSA-N	DUUGKQCEGZLZNO	O=C(O)Cc1c[nH]c2c1cc(O)cc2	O=C(O)Cc1c[nH]c2c1cc(O)cc2	5-Hydroxyindole-3-acetic acid	['5-Hydroxyindole-3-acetic acid', '54-16-0', '2-(5-hydroxy-1H-indol-3-yl)acetic acid', '5-HIAA', '(5-Hydroxy-1H-indol-3-yl)acetic acid', '5-Hydroxyindoleacetic acid', '1321-73-9', '5-Hydroxyindolacetic acid', 'Hydroxyindoleacetic acid', '5-Hydroxyheteroauxin', '1H-Indole-3-acetic acid, 5-hydroxy-', '5-Oxyindoleacetic acid', '5-Hydroxy-IAA', '5-Hydroxyindol-3-ylacetic acid', '5-Hydroxy-3-indoleacetic acid', '5-Hydroxy-1H-indole-3-acetic acid', '5-Hydroxyindolylacetic acid', '5-Hydroxyindoleacetate', 'Indole-3-acetic acid, 5-hydroxy-', '(5-hydroxyindol-3-yl)acetic acid', 'NSC 90432', 'CHEBI:27823', 'MFCD00005639', 'YHC763JY1P', '5-Hydroxyindol-3-acetic acid', 'CHEMBL395915', 'NSC-90432', 'INDOLEACETIC ACID, 5-HYDROXY-', '5-hydroxyindole acetate', 'CCRIS 4423', '5-hydroxy-indole-3-acetic acid', '5-hydroxyindolylaceticacid', 'EINECS 200-195-4', 'UNII-YHC763JY1P', '5-hydroxyindole acetic acid', '5-HO-IAA', 'BRN 0168797', '1H-Indoleacetic acid, hydroxy-', '5-Oxyindoleacetate', 'Hydroxyindoleacetate', '5-22-05-00203 (Beilstein Handbook Reference)', 'HID', '2-(5-hydroxyindol-3-yl)acetic acid', '(5-hydroxy-1H-indol-3-yl)-acetic acid', '5HIAA', '5-hydroxy-indole acetate', 'Lopac-H-8876', 'CBMicro_013565', '5-Hydroxyindole-3-acetate', 'bmse000364', '5-Hydroxy-3-indolylacetate', '5-Hydroxyindol-3-ylacetate', '5-hydroxy-Indole-3-acetate', 'NCIOpen2_001406', 'Lopac0_000636', 'Oprea1_139007', 'MLS000859593', 'SCHEMBL138121', '5-Hydroxy-1H-indole-3-acetate', '5-Hydroxyindolyacetic Acid,(S)', '5-HydroxyindolessigsA currencyure', '5-hydroxyl indole-3-acetic acid', 'GTPL11900', 'DTXSID50861582', '5-hydroxy-indol-3-yl-acetic acid', 'HMS2230M10', 'HMS3261P14', 'HMS3372G16', 'NSC90432', '1H-Indole-3-aceticacid,5-hydroxy-', 'Tox21_500636', 'BBL012272', 'BDBM50458878', 'STK501256', '(5-Hydroxy-1H-indol-3-yl)aceticacid', 'AKOS003382389', 'CCG-221940', 'CS-W008253', 'FD13061', 'HY-W008253', 'LP00636', 'SDCCGSBI-0013441.P003', 'NCGC00015522-01', 'NCGC00015522-02', 'NCGC00015522-03', 'NCGC00015522-04', 'NCGC00015522-08', 'NCGC00094003-01', 'NCGC00094003-02', 'NCGC00261321-01', 'DS-15683', 'Indole-3-acetic acid, 5-hydroxy-, 1H-', 'PD015273', 'SMR000326665', 'SY012014', '(5-Hydroxy-1H-indol-3-yl)acetic acid #', 'DB-007055', 'EU-0100636', 'H0355', 'NS00014754', 'C05635', 'H 8876', 'H-6200', 'EN300-7407243', '2-(5-hydroxy-1H-indol-3-yl)acetic acid;5-HIAA', 'Q238532', 'SR-01000075583', 'J-006135', 'SR-01000075583-1', '(1-AMINO-1-METHYLPROPYL)PHOSPHONICACIDHYDRATE', '5-Hydroxyindole-3-acetic acid, >=98% (HPLC), crystalline', '74C13742-18FA-4D80-8B54-1B85D9463949', '5-hydroxyindole-3-acetic-2,2-d2 acid', '56209-31-5', '5-HYDROXYINDOLE-3acetic acid', 'ALBB-006262', 'BB 0260171', 'FT-0620472', 'FT-0679205', '5-Hydroxyindole-3-acetic acid', '5-Hydroxyindole-3-acetic acid', '54-16-0']	191.058243	0.5550600000000001	missing	mcebio	pluskal_mce_1D3_K19_id
HIAJCGFYHIANNA-QIZZZRFXSA-N	HIAJCGFYHIANNA	CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	5255-17-4	['5255-17-4', '3beta-Hydroxy-delta5-cholenic acid', '3b-hydroxy-5-cholenoic acid', 'Cholenic acid', '3beta-Hydroxy-5-cholenoic acid', '3beta-Hydroxy-5-cholenic acid', '5-Cholenic acid-3beta-ol', '3beta-Hydroxychol-5-en-24-oic acid', '3beta-Hydroxy-chol-5-en-24-oic Acid', 'CHEBI:89234', 'MFCD00069468', '(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '3BETA-HYDROXY-DELTA5-CHOLENICACID', '3Beta-hydroxy-5-cholen-24-oic acid', '(4R)-4-[(1R,3aS,3bS,7S,9aR,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '3beta-Hydroxy-chol-5-en-24-oate', '5-cholenic acid-3B-ol', 'Cholenate', 'D5-Cholenate', 'Chol-5-en-24-oic acid, 3-hydroxy-, (3b)-', 'D5-Cholenic acid', '3b-Hydroxycholenoate', 'Delta5-Cholenic acid', '3b-Hydroxycholenoic acid', '3b-Hydroxy-5-cholenoate', '3b-Hydroxychol-5-enoate', '3-Beta-hydroxycholenic acid', '3beta-Hydroxy-5-cholenoate', 'EVD67Y26MR', '3b-Hydroxychol-5-enoic acid', '5-Cholenic acid-3.beta.-ol', 'Chol-5-en-24-oic acid, 3-hydroxy-, (3.beta.)-', '3b-Hydroxychol-5-en-24-ate', '3b-Hydroxychol-5-en-24-oate', 'CHEMBL169264', 'SCHEMBL1219702', '3b-hydroxy-chol-5-en-24-oate', 'BDBM20190', '3beta-Hydroxychol-5-en-24-oate', 'Delta5-3beta-Hydroxycholenic acid', 'HIAJCGFYHIANNA-QIZZZRFXSA-N', 'Hydroxy-5-cholenic acid, 3beta-', '3b-Hydroxychol-5-en-24-ic acid', 'DTXSID901317558', '3-.beta.-Hydroxy-5-cholenic acid', '3b-Hydroxychol-5-en-24-oic acid', '3b-hydroxy-chol-5-en-24-oic acid', '3beta-Hydroxychol-5-en-24-ic acid', 'LMST04010201', 's6481', 'ZINC-04831336', '1ST2654', '3|A-Hydroxy-| currency5-cholenic Acid', '3-Beta-hydroxy-delta-(5)-cholenic acid', '3.beta.-Hydroxy-5-cholen-24-oic acid', 'AS-61758', '(3beta)-3-hydroxychol-5-en-24-oic acid', 'HY-113315', 'CS-0059579', 'H0521', 'NS00121918', 'A12601', 'EN300-7411336', 'Chol-5-en-24-oic acid, 3-hydroxy-, (3beta)-', 'Q27161420', '(4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-14-yl]pentanoic acid', '(R)-4-((3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '5255-17-4', '3b-Hydroxy-5-cholenoic acid', '5255-17-4']	374.282095	5.427200000000005	missing	mcebio	pluskal_mce_1D3_K19_id
FYHRJWMENCALJY-YSQMORBQSA-N	FYHRJWMENCALJY	CC(CO)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	27-hydroxycholesterol	['27-hydroxycholesterol', '20380-11-4', '(25R)-26-Hydroxycholesterol', '(25R)-Cholest-5-ene-3beta,26-diol', 'Cholest-5-ene-3beta,27-diol', 'cholest-(25R)-5-en-3beta,26-diol', '6T2NA6P5SQ', '27-hydroxy-cholesterol(25R)', 'CHEBI:76591', 'cholest-5-ene-3,26-diol, (3beta,25R)-', '(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '(3S,8S,9S,10R,13R,14S,17R)-17-((2R,6R)-7-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '5-cholestene-3 beta,27-diol', 'UNII-6T2NA6P5SQ', 'Cholest-5-ene-3-beta,26-diol', '27HC', 'NSC-226105', '(3beta,25R)-cholest-5-ene-3,26-diol', 'Cholest-5-ene-3beta,26-diol, (25R)-', '26-hydroxycholesterol(25R)', '5-cholestene-3beta,27-diol', 'SCHEMBL288494', 'CHEMBL353882', 'Cholest-5-ene-3-b,27-diol', 'GTPL2752', '(25R)-26-?Hydroxycholesterol', '25(R)-27-hydroxy Cholesterol', 'BDBM20183', 'Cholest-5-ene-3-beta,27-diol', 'DTXSID40864941', 'FYHRJWMENCALJY-YSQMORBQSA-N', 'HY-N2371', '5-,25r-Cholesten-3beta,26-diol', 'LMST01010088', '(25R)-Cholest-5-ene-3b,26-diol', '(3-beta)-cholest-5-ene-3,26-diol', 'AKOS027381276', 'CS-6949', 'cholest-(25R)-5-ene-3|A,27-diol', '(3b,25R)-Cholest-5-ene-3,26-diol', '26-HYDROXYCHOLESTEROL, (25R)-', 'MS-26874', 'PD018880', '(3beta,25R)-Cholest-5-ene-3,26,diol', '(-)-(25R)-26-HYDROXYCHOLESTEROL', 'NS00121507', 'Cholest-5-ene-3,26,diol, (3beta,25R)-', '(25R)-CHOLEST-5-ENE-3.BETA.,26-DIOL', '(3.BETA.,25R)-CHOLEST-5-ENE-3,26-DIOL', 'CHOLEST-5-ENE-3.BETA.,26-DIOL, (25R)-', 'J-013261', 'Q15634124', 'CHOLEST-5-ENE-3,26-DIOL, (3.BETA.,25R)-', '(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-5-ol', '(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '27-OHC', '27 OHC', '27 HC', '(25R)-26-&#8203;Hydroxycholesterol', '(3?,25R)-Cholest-5-ene-3,26-diol', '27-hydroxycholesterol', '27-Hydroxycholesterol', '20380-11-4']	402.349781	6.361100000000008	missing	mcebio	pluskal_mce_1D3_K19_id
WQLVFSAGQJTQCK-VKROHFNGSA-N	WQLVFSAGQJTQCK	CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	DIOSGENIN	"['DIOSGENIN', '512-04-9', 'Nitogenin', '(3beta,25R)-spirost-5-en-3-ol', 'Diosgenine', 'UNII-K49P2K8WLX', 'K49P2K8WLX', '(20R,25R)-Spirost-5-en-3beta-ol', 'CCRIS 6803', 'CHEBI:4629', '22alpha-Spirost-5-en-3beta-ol', 'SP 37', 'EINECS 208-134-3', 'NSC 33396', '3beta-Hydroxy-5-spirostene', 'BRN 0094582', 'Spirost-5-en-3-ol, (3beta,25R)-', '(25R)-5-Spirosten-3beta-ol', '(25R)-Spirost-5-en-3beta-ol', 'DTXSID00895074', '(25R)-spirost-5-en-3beta-diol', '5-19-03-00030 (Beilstein Handbook Reference)', 'Spirost-5-en-3beta-ol, (25R)-', 'MFCD00016887', 'NSC-33396', 'Spirost-5-en-3-beta-ol, (25R)-', '(25R)-14beta,17beta-spirost-5-en-3beta-ol', ""(2'R,4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-Tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol"", 'Spirost-5-en-3-ol, (3b,25R)-', 'nitrogen in', 'Dioscorea sapogenin', 'Diosgenin,(S)', 'YUV', 'DISOGENIN', 'Diosgenin, >=93%', 'DIOSGENIN [MI]', 'DIOSGENIN [INCI]', '3A-Hydroxy-5-spirostene', 'DIOSGENIN [WHO-DD]', 'SCHEMBL83359', '(25R)-5-Spirosten-3A-ol', 'CHEMBL412437', 'DTXCID301324626', 'HY-N0177', 'LMST01080037', 'AKOS015961083', 'CS-5303', 'NCGC00386027-01', 'Spirost-5-en-3-ol, (3-beta,25R)-', 'AS-13640', 'NS00014256', 'S2291', '(3.BETA.,25R)-SPIROST-5-EN-3-OL', 'C08898', 'M03858', 'DIOSGENIN (CONSTITUENT OF FENUGREEK SEED)', 'EN300-7388351', 'Q-100574', 'Q1107734', 'BRD-K28690501-001-02-1', 'DIOSGENIN (CONSTITUENT OF FENUGREEK SEED) [DSC]', 'Z1741961122', 'Diosgenin, European Pharmacopoeia (EP) Reference Standard', ""(2R,5'R)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]ol"", '(25R)-5-Spirosten-3(1/4)?-ol ;  3(1/4)?-Hydroxy-5-spirostene', ""(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol"", 'DIOSGENIN', 'Diosgenin', '512-04-9']"	414.313395	5.713900000000006	missing	mcebio	pluskal_mce_1D3_K19_id
HVYWMOMLDIMFJA-DPAQBDIFSA-N	HVYWMOMLDIMFJA	CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	cholesterol	['cholesterol', '57-88-5', 'Cholesterin', 'Cholest-5-en-3beta-ol', 'Cholesteryl alcohol', 'Dythol', 'Cholestrin', 'Cordulan', 'Dusoline', 'Dusoran', 'Cholesterine', 'Cholestrol', 'Hydrocerin', 'Lidinite', 'Kathro', 'Lanol', 'Super hartolan', 'Lidinit', 'Cholesterol base H', 'Provitamin D', 'Nimco cholesterol base H', '(-)-Cholesterol', 'Cholesterinum', 'Tegolan', '5:6-Cholesten-3beta-ol', '3beta-Hydroxycholest-5-ene', '(3beta)-cholest-5-en-3-ol', 'Tegolan (VAN)', 'Cholest-5-en-3-beta-ol', '5-Cholesten-3beta-ol', 'CCRIS 2834', 'Cholest-5-en-3-ol (3beta)-', 'HSDB 7106', 'Cholest-5-en-3-ol', '3beta-Hydroxy-5-cholestene', 'NSC 8798', '(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '3-beta-Hydroxycholest-5-ene', '5-Cholesten-3B-ol', 'Cholest-5-en-3-ol (3.beta.)-', 'Dastar', 'CHEBI:16113', 'Provitamin-d', 'Cholest-5-en-3-ol, (3beta)-', 'AI3-03112', 'delta(sup 5)-Cholesten-3-beta-ol', 'Fancol CH', 'NSC-8798', '3h-cholesterol', 'EINECS 200-353-2', 'UNII-97C5T2UQ7J', '97C5T2UQ7J', 'DTXSID3022401', 'Nimco cholesterol base No. 712', 'NSC8798', '5-cholestene-3beta-ol', '5:6-Cholesten-3-ol', '(3beta,14beta,17alpha)-cholest-5-en-3-ol', '5-Cholesten-3.beta.-ol', 'Cholest-5-en-3.beta.-ol', '5,6-Cholesten-3.beta.-ol', '3.beta.-Hydroxycholest-5-ene', 'DTXCID402401', 'EC 200-353-2', 'MFCD00003646', '129111-15-5', 'NCGC00159351-02', 'CHOLESTEROL (II)', 'CHOLESTEROL [II]', 'CHOLESTEROL (IARC)', 'CHOLESTEROL [IARC]', 'CHOLESTEROL (MART.)', 'CHOLESTEROL [MART.]', 'CHOLESTEROL (USP-RS)', 'CHOLESTEROL [USP-RS]', 'CHOLESTEROL (EP MONOGRAPH)', 'CHOLESTEROL [EP MONOGRAPH]', 'Cholesterol-t', '(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '(3H)-Cholesterol', 'epicholesterin', 'Cholesterol [BAN:JAN:NF]', '?Cholesterol', '.DELTA.5-Cholesten-3-.beta.-ol', '80356-14-5', '1zhy', 'Cholesterol,(S)', 'Cholest-5-en-3-ol, (3.beta.)- #', 'Cholesterol1551', 'Cholesterol (TN)', '20-epi-cholesterol', '20-iso-cholesterol', 'Cholesterol, 94%', 'Liquid crystal CN/9', '(+)-ent-Cholesterol', 'cholest-5-en-3b-ol', '5-Cholesten-3ss--ol', 'Cholesterol (>99%)', 'Cholesterol, 99.0%', 'CHOLESTEROL [MI]', 'ALF component cholesterol', 'CHOLESTEROL [JAN]', 'ALFQ component cholesterol', 'Cholesterol (JP17/NF)', 'CHOLESTEROL [HSDB]', 'CHOLESTEROL [INCI]', 'Phospholipon & Cholesterol', 'Delta5-Cholesten-3beta-ol', 'Epitope ID:150761', 'CHOLESTEROL [VANDF]', '3beta-cholest-5-en-3-ol', '3ss--Hydroxy-5-cholestene', 'CHOLESTERINUM [HPUS]', 'BIDD:PXR0095', '(3b)-cholest-5-en-3-ol', 'CHOLESTEROL [WHO-DD]', '5:6-Cholesten-3.beta.-ol', '20bFH-cholest-5-en-3b-ol', 'BIDD:ER0548', 'Cholest-5-en-3-ol (3beta)-, labeled with tritium', 'CHEMBL112570', 'Cholest-5-en-3-ol (3beta)', 'GTPL2718', 'BDBM20192', '(20bFH)-cholest-5-en-3b-ol', 'CHEBI:140435', '(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'Cholesterol, Sigma Grade, >=99%', 'HY-N0322', 'Tox21_111595', 'Analytical Reagent,>95.0%(HPLC)', 'CMC_13392', 'LMST01010001', 's4154', 'AKOS005267135', 'Cholest-5-en-3-ol, (3-.beta.)-', 'CS-5106', 'DB04540', 'GS-6857', 'CAS-57-88-5', 'Cholesterol, NIST(R) SRM(R) 911c', 'SMP1_000069', 'NCGC00159351-03', '22243-67-0', 'BP-26125', 'Cholesterol 10 microg/mL in Acetonitrile', 'Cholesterol, tested according to Ph.Eur.', 'C3624', 'Cholesterol, from lanolin, >=95.0% (GC)', 'Cholesterol, from lanolin, >=99.0% (GC)', 'NS00005787', 'Army Liposome Formulation component cholesterol', 'C00187', 'D00040', 'EN300-323186', 'F70214', 'Q43656', 'AB00443913_03', 'Cholesterol, >=95% (GC), powder, Ash, free', 'Cholesterol, Vetec(TM) reagent grade, >=92.5%', 'Soya phospholipon & Cholesterol (2:1 molar ratio)', 'W-105431', '5BBA213B-ECF4-44AF-8AAF-8A0120F2F886', 'WLN: L E5 B666 LUTJ A1 E1 FY1&3Y1&1 OQ', 'Z2033589790', 'Cholesterol, European Pharmacopoeia (EP) Reference Standard', 'Cholesterol, powder, BioReagent, suitable for cell culture, >=99%', 'Cholesterol, United States Pharmacopeia (USP) Reference Standard', 'Cholesterol, Pharmaceutical Secondary Standard; Certified Reference Material', '(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol', '(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-5-ol', 'sterol;Cholesterin,Cholest-5-en-3beta-ol', '5-Cholesten-3bet.-ol', '3ss-Cholest-5-en-3-ol', '3bet.-Hydroxy-5-cholestene', 'Cholesterol (cGMP, animal-origin free, vegetal-derived)', 'Cholesterol (non-cGMP, animal-origin free, vegetal-derived)', 'PhytoChol&reg; Puriss (animal-origin free, vegetal-derived Cholesterol)', 'cholesterol', 'Cholesterol', '57-88-5']	386.354866	7.388700000000009	missing	mcebio	pluskal_mce_1D3_K19_id
GAOZTHIDHYLHMS-KEOBGNEYSA-N	GAOZTHIDHYLHMS	CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1	monensin	"['monensin', 'monensin A', 'Monensic acid', 'Monensinum', 'Monensina', '17090-79-8', 'Monelan', 'Rumensin 90', 'A 3823A', 'Lilly 673140', 'UNII-906O0YJ6ZP', 'Elancoban', '906O0YJ6ZP', 'CHEBI:27617', 'HSDB 7031', 'ATCC 15413', 'Monensinum [INN-Latin]', 'EINECS 241-154-0', 'Monensina [INN-Spanish]', 'Rumensin', 'A-3823A', 'DTXSID4048561', 'Monensin [USAN:USP:INN:BAN]', 'Monensin (INN)', 'MONENSIN [INN]', 'Monensinum (INN-Latin)', 'Monensina (INN-Spanish)', 'MONENSIN (MART.)', 'MONENSIN [MART.]', 'MONENSIN (USP IMPURITY)', 'MONENSIN [USP IMPURITY]', 'MONENSIN (USP MONOGRAPH)', 'MONENSIN [USP MONOGRAPH]', 'Monensin (USAN:USP:INN:BAN)', ""(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid"", '1,6-Dioxaspiro(4.5)decane-7-butyric acid, 2-(5-ethyltetrahydro-5-(tetrahydro-3-methyl-5-(tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl)-2-furyl)-2-furyl)-9-hydroxy-beta-methoxy-alpha,gamma,2,8-tetramethyl-', ""4-(2-(2-ETHYL-3'-METHYL-5'-(TETRAHYDRO-6-HYDROXY-6-HYDROXYMETHYL-3,5-DIMETHYLPYRAN-2-YL)PERHYDRO-2,2'-BIFURAN-5-YL)-9-HYDROXY-2,8-DIMETHYL-1,6-DIOXASPIRO(4.5)DEC-7-YL)3-METHOXY-2-METHYLPENTANOIC ACID"", 'Coban (as sodium salt)', 'Rumensin (as sodium salt)', 'Monensine', 'Monensin Granulated', ""(2S,3R,4S)-4-((2S,5R,7S,8R,9S)-2-((2S,2'R,3'S,5R,5'R)-2-ethyl-5'-((2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)-3'-methyloctahydro-2,2'-bifuran-5-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro(4.5)dec-7-yl)-3-methoxy-2-methylpentanoic acid"", '2-(5-ETHYLTETRAHYDRO-5-(TETRAHYDRO-3-METHYL-5-(TETRAHYDRO-6-HYDROXY-6-(HYDROXYMETHYL)-3,5-DIMETHYL-2H-PYRAN-2-YL)-2-FURYL)-2-FURYL)-9-HYDROXY-.BETA.-METHOXY-.ALPHA.,.GAMMA.,2,8-TETRAMETHYL-1,6-DIOXASPIRO(4.5)DECANE-7-BUTYRIC ACID', '2-[5-Ethyltetrahydro-5-[tetrahydro-3-methyl-5-[tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl]-2-furyl]-2-furyl]-9-hydroxy-.beta.-methoxy-.alpha.,.gamma.,2,8-tetramethyl-1,6-dioxaspiro[4.5]decane-7-butyric acid', 'Monovet 90', 'Monensinum (Latin)', 'Coban 90', 'CycleGuard and Monovet', 'Elancoban (veterinary)', 'NSC343257', 'MONENSINSODIUMSALT', 'MONENSIN [HSDB]', 'MONENSIN [USAN]', 'MONENSIN [MI]', 'Prestwick3_000748', 'SCHEMBL55367', 'BSPBio_000736', 'Elancoban [veterinary] (TN)', 'MONENSIN [GREEN BOOK]', 'BPBio1_000810', 'CHEMBL256105', 'DTXCID7028190', 'HY-N4302', 'AKOS015964837', 'DB11430', 'E714', ""Stereoisomer of 2-(2-ethyloctahydro-3'-methyl-5'-(tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl)(2,2'-bifuran-5-yl))-9-hydroxy-beta-methoxy-alpha,gamma,2,8-tetramethyl-1,6-dioxaspiro(4.5)decan-7-butanoic acid"", 'CS-0032703', 'NS00000169', 'C06693', 'D08228', 'J-010665', 'Q3493048', 'SR-05000013702-2', 'BRD-K55375480-236-03-0', '(2S,3R,4S)-4-[(3S,5R,7S,8R,9S)-3-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-7-hydroxy-3,8-dimethyl-4,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid', ""2-(2-ETHYLOCTAHYDRO-3'-METHYL-5'-(TETRAHYDRO-6-HYDROXY-6-(HYDROXYMETHYL)-3,5-DIMETHYL-2H-PYRAN-2-YL)(2,2'-BIFURAN-5-YL))-9-HYDROXY-.BETA.-METHOXY-.ALPHA.,.GAMMA.,2,8-TETRAMETHYL-1,6-DIOXASPIRO(4.5)DECAN-7-BUTANOIC ACID"", ""2-(2-ETHYLOCTAHYDRO-3'-METHYL-5'-(TETRAHYDRO-6-HYDROXY-6-(HYDROXYMETHYL)-3,5-DIMETHYL-2H-PYRAN-2-YL)(2,2'-BIFURAN-5-YL))-9-HYDROXY-beta-METHOXY-alpha,gamma,2,8-TETRAMETHYL-1,6-DIOXASPIRO(4.5)DECAN-7-BUTANOIC ACID"", '2-(5-ETHYLTETRAHYDRO-5-(TETRAHYDRO-3-METHYL-5-(TETRAHYDRO-6-HYDROXY-6-(HYDROXYMETHYL)-3,5-DIMETHYL-2H-PYRAN-2-YL)-2-FURYL)-2-FURYL)-9-HYDROXY-beta-METHOXY-alpha,gamma,2,8-TETRAMETHYL-1,6-DIOXASPIRO(4.5)DECANE-7-BUTYRIC ACID', 'Pasture Gainer Block 20 R350, Pasture Gainer Block 20 R350 No SE, Pasture Gainer Block 37 R350, Pasture Gainer Block 37 R350 No SE', '22373-78-0', 'Monensin sodium salt', 'Monensin sodium', 'Sodium monensin', 'DTXSID2045573', 'Monensin A sodium salt', 'DTXCID0025573', 'dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate', 'C36H61NaO11', 'NSC-343257', 'NCGC00017089-01', 'sodium;(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-', 'CAS-22373-78-0', 'MLS002153986', 'Monensin sodium 100 microg/mL in Acetonitrile', 'SCHEMBL4057708', 'CHEMBL1908308', 'Monensin sodium salt, 90% min.', 'HMS2097E18', 'HMS3714E18', 'HY-N0150', 'Tox21_110771', 'Tox21_113191', 'HB4882', 'MFCD00077826', 's2324', 'AKOS025147337', 'AM84797', 'AS-0826', 'CCG-220748', 'SMR001233320', 'CS-0007881', 'M2573', 'E78700', '2-[5-Ethyltetrahydro-5-[tetrahydro-3-methyl-5-[tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl]-2-furyl]-2-furyl]-9-hydroxy-?-methoxy-?,?,2,8-tetramethyl-1,6-Dioxaspiro[4.5]decane-7-butyric acid sodium salt', '4-[2-[5-Ethyl-5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]- 3-methyloxolan-2-yl]oxolan-2-yl]- 9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid sodium salt', ""sodium (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate"", 'sodium;(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate', 'monensin', 'Monensin sodium salt', '22373-78-0']"	670.429213	4.272900000000003	missing	mcebio	pluskal_mce_1D3_K19_id
DANUORFCFTYTSZ-SJSJOXFOSA-N	DANUORFCFTYTSZ	COC1CC(CC2CCC(C)C(C(C)C(=O)O)O2)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C	CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)O)O2)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C	nigericin	"['nigericin', 'Azalomycin M', 'Helixin C', '28380-24-7', 'Antibiotic K 178', 'Antibiotic X-464', 'RRU6GY95IS', 'CHEBI:7569', ""(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propanoic acid"", 'Helix C', 'UNII-RRU6GY95IS', 'BRN 1696755', 'NSC292567', 'X-464', 'NIGERICIN [MI]', 'BSPBio_001599', 'SCHEMBL149611', 'CHEMBL405862', 'DTXSID9041079', 'HMS1791P21', 'HMS1989P21', 'HMS3402P21', 'Antibiotic K178;Antibiotic X464', 'CA-421', 'AKOS040742303', 'DB14056', 'NCGC00163412-02', 'HY-127019', 'CS-0091495', 'NS00010273', 'SR-05000002332', 'Q7033077', 'SR-05000002332-2', '(2R)-2-((3S)-6-{[2-((5S)-5-{(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethylperhydro-2H-pyran-2-yl]-3-methyloxolan-2-yl}-5-methyloxolan-2-yl)(2S,4R,9R,10R)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methylperhydro-2H-pyran-2-yl)propanoic acid', '(2R)-2-[(2R,3S,6R)-6-[[(1R,3S,5R,6R,7R,9R)-3-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-7-methoxy-1,3,6-trimethyl-4,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyl-tetrahydropyran-2-yl]propanoic acid', '(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid', ""2H-Pyran-2-acetic acid, tetrahydro-6-[[(2S,4R,5R,7R,9R,10R)-9-methoxy-2,4,10-trimethyl-2-[(2S,2'R,3'S,5R,5'R)-octahydro-2,3'-dimethyl-5'-[(2S,3S,5R,6R)-tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl][2,2'-bifuran]-5-yl]-1,6-dioxaspiro[4.5]dec-7-yl]methyl]-.alpha.,3-dimethyl-, (.alpha.R,2R,3S,6R)-"", '28643-80-3', 'Nigericin (sodium salt)', 'Nigericin sodium', 'Nigericin sodium salt', 'Sodium nigericin', 'NIGERICIN, MONOSODIUM SALT', 'DGN38HI976', 'Antibiotic K178', ""sodium (R)-2-((2R,3S,6R)-6-(((2S,4R,5R,7R,9R,10R)-2-((2S,2'R,3'S,5R,5'R)-5'-((2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)-2,3'-dimethyloctahydro-[2,2'-bifuran]-5-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)methyl)-3-methyltetrahydro-2H-pyran-2-yl)propanoate"", 'sodium;(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate', 'Nigericin, sodium salt (1:1)', 'SMR000875327', 'UNII-DGN38HI976', 'NSC 292567', 'NSC-292567', 'MLS001336037', 'MLS001336038', 'CHEMBL2165715', 'NIGERICIN SODIUM SALT [MI]', 'MFCD30377206', 'AKOS024418750', 'CCG-208241', 'CS-5717', 'Nigericin sodium salt, >=98% (TLC)', 'HY-100381', 'D82021', 'Q27276393', '(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,5R,7R,9R,10R)- 2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-Hydroxy- 6-(hydroxymethyl)-3,5-dimethyl-2-tetrahydropyranyl]-3-methyl- 2-tetrahydrofuranyl]-5-methyl-2-tetrahydrofuranyl]-9-methoxy- 2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl]-3-methyl- 2-tetrahydropyranyl]propanoic acid sodium salt', ""sodium(R)-2-((2R,3S,6R)-6-(((2S,4R,5R,7R,9R,10R)-2-((2S,2'R,3'S,5R,5'R)-5'-((2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)-2,3'-dimethyloctahydro-[2,2'-bifuran]-5-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl)methyl)-3-methyltetrahydro-2H-pyran-2-yl)propanoate"", 'Sodium;(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,6R,7R,9R)-2-[(5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate', 'nigericin', 'Nigericin (sodium salt)', '28643-80-3']"	724.476163	5.705600000000006	missing	mcebio	pluskal_mce_1D3_K19_id
YWYQTGBBEZQBGO-BERLURQNSA-N	YWYQTGBBEZQBGO	CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	pregnanediol	['pregnanediol', '80-92-2', 'Pregnandiol', '5beta-Pregnane-3alpha,20alpha-diol', 'Diol', 'Pregnandiol [JAN]', 'JR3JD1Y22C', '5-beta-Pregnane-3-alpha,20-alpha-diol', 'Allopregnanediol', 'CHEBI:8387', 'NSC-1612', 'NSC-47462', 'Pregnane-3,20-diol', '3.alpha.,20.alpha.-Dihydroxy-5.beta.-pregnane', '(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'Pregnanediol (5beta-Pregnane-3alpha,20(S)-diol)', 'Pregnane-3alpha,20alpha-diol', 'NSC 1612', '3alpha,20alpha-Dihydroxy-5beta-pregnane', '5.beta.-Pregnane,20.alpha.-dihydroxy-', 'Pregnane-3, (3.alpha.,5.beta.,20S)-', '5.beta.-Pregnane-3.alpha.,20.alpha.-diol', 'WLN: L E5 B666TJ A1 E1 FYQ1 OQ', 'Pregnane-3,20-diol, (3.alpha.,5.beta.,20S)-', 'UNII-JR3JD1Y22C', 'Pregnane-3,20-diol, (3a,5b,20S)-', '5?-PREGNANE-3?,20?-DIOL', 'Allopregnane-3.alpha.,20.alpha.-diol', 'h_38_pregnanediol', 'Pregnanediol; 5beta-Pregnane-3alpha,20(S)-diol; 5beta-Pregnane-3alpha,20alph-diol; 3alpha,20alpha-Dihydroxy-5beta-pregnane; NSC 1612; NSC 47462', 'EINECS 201-313-7', 'Pregnanediol (JAN)', '5.alpha.-Pregnane-3.alpha.,20.alpha.-diol', 'BRN 3083715', 'Diol (TN)', '5.alpha.-Pregnanediol', '5beta-Pregnane, 3alpha,20alpha-dihydroxy-', 'PREGNANEDIOL [MI]', '3-alpha,20-alpha-Dihydroxy-5-beta-pregnane', 'Pregnane-3,20-diol, (3alpha,5beta,20S)-', '5-beta-Pregnane, 3-alpha,20-alpha-dihydroxy-', '5b-Pregnane-3a,20a-diol', '5ss-Pregnane-3a,20a-diol', 'PREGNANDIOL [WHO-DD]', '4-06-00-06111 (Beilstein Handbook Reference)', 'SCHEMBL354633', '3a,20a-Dihydroxy-5b-pregnane', 'CHEMBL269897', 'BDBM26270', '5beta-Pregnane-3alpha,20S-diol', 'NSC1612', '5alpha-Pregnan-3beta,20beta-diol', 'NSC47462', 'MFCD00064141', '5beta-Pregnane-3alpha,20 alpha-diol', 'AKOS026750178', '(3a,5b,20S)-Pregnane-3,20-diol', '5-beta-Pregnane-3-alpha, 20-alpha-diol', 'AS-77094', '5I(2)-Pregnan-3I+/-,20I+/--diol', 'DB-219326', 'HY-107850', '5 beta -Pregnane-3 alpha ,20 alpha -diol', 'CS-0030732', 'P0678', '(3alpha,5beta,20alpha)-Pregnane-3,20-diol', 'C05484', 'D00189', 'F82165', 'Pregnane-3,20-diol, (3-alpha,5-beta,20S)-', '3.alpha.,20.alpha.-Dihydroxy-5.alpha.-pregnane', 'Pregnane-3,20-diol, (3.alpha.,5.alpha.,20.alpha.)-', '(3.ALPHA.,5.BETA.,20.ALPHA.)-PREGNANE-3,20-DIOL', '(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol', '666752-60-9', '5beta-Pregnane-3alpha, 20alpha-diol', 'NSC 1612; NSC 47462', 'pregnanediol', 'Pregnanediol', '80-92-2']	320.27153	4.387000000000004	missing	mcebio	pluskal_mce_1D3_K19_id
PVLHOJXLNBFHDX-XHJPDDKBSA-N	PVLHOJXLNBFHDX	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1	CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1	Panaxadiol	['Panaxadiol', '19666-76-3', '20(R)-Panaxadiol', 'F84BLM3L74', '(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol', '(3beta,12beta,20R)-20,25-Epoxydammarane-3,12-diol', 'NSC-308879', 'NSC 308879', 'UNII-F84BLM3L74', 'CHEMBL491655', 'SCHEMBL4401646', 'DTXSID10941430', 'CHEBI:192043', 'HY-N0596', 'BDBM50479948', 'MFCD00210540', 's3845', 'AKOS025402314', 'AC-8022', 'CS-3846', 'MS-28462', 'P2811', 'Q-100239', 'Dammarane-3,12-diol, 20,25-epoxy-, (3beta,12beta,20R)-', '(1S,3AR,3BR,5AR,7S,9AR,9BR,11R,11AR)-3A,3B,6,6,9A-PENTAMETHYL-1-[(2R)-2,6,6-TRIMETHYLOXAN-2-YL]-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-7,11-DIOL', '88K', 'Panaxadiol', 'Panaxadiol', '19666-76-3']	460.391646	6.7410000000000085	missing	mcebio	pluskal_mce_1D3_K19_id
GMNAPBAUIVITMI-ABNIRSKTSA-N	GMNAPBAUIVITMI	CNC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(NC)CCC45CC35CCC12C	CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC)CC[C@@]45C[C@@]35CC[C@]12C	Cyclovirobuxine D	['Cyclovirobuxine D', 'Cyclovirobuxine', '860-79-7', 'Cyclovirobuxin D', 'Bebuxine', 'NSC 91722', 'NSC-91722', '(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol', '51GY352868', '(1R,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-Tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol', 'CVB-D', 'Cyclovirobuxine-D', '9,19-Cyclopregnan-16-ol, 4,4,14-trimethyl-3,20-bis(methylamino)-,(3b,5a,16a,20S)-', 'CyclovirobuxineD', 'UNII-51GY352868', 'CYCLOVIROBUXINUM D', 'Cyclovirobuxin D (Bebuxine)', 'Cyclovirobuxine D (Bebuxin)', 'HUANWEIHUANGYANGXING D', 'CYCLOVIROBUXINE [INCI]', 'SCHEMBL3385409', 'CHEMBL3348842', 'CYCLOVIROBUXINUM D [CHP]', 'DTXSID801316983', 'CYCLOVIROBUXINE D [WHO-DD]', 'HY-N0107', 'NSC91722', 'MFCD00468040', 's2402', 'AKOS015896107', 'NCGC00346606-01', 'NCGC00346606-02', '9,19-Cyclopregnan-16-ol, 4,4,14-trimethyl-3,20-bis(methylamino)-, (3beta,5alpha,16alpha,20S)-', 'AS-17717', 'CS-0007794', 'NS00094267', 'Q-100865', 'Q27260897', '4,4,14-Trimethyl-3alpha,20-bis(methylamino)-9,19-cyclo-5alpha-pregnan-16-ol', '9,19-Cyclo-5-alpha,9-beta-pregnan-16-alpha-ol, 4,4,14-trimethyl-3-beta,20-alpha-bis(methylamino)-', '9,19-CYCLO-5.ALPHA.,9.BETA.-PREGNAN-16.ALPHA.-OL, 4,4,14-TRIMETHYL-3.BETA.,20.ALPHA.-BIS(METHYLAMINO)-', '9,19-CYCLOPREGNAN-16-OL, 4,4,14-TRIMETHYL-3,20-BIS(METHYLAMINO)-, (3.BETA.,5.ALPHA.,16.ALPHA.,20S)-', 'Cyclovirobuxine D', 'Cyclovirobuxine D', '860-79-7']	402.361014	4.592200000000004	missing	mcebio	pluskal_mce_1D3_K19_id
RJNGJYWAIUJHOJ-FBVYSKEZSA-N	RJNGJYWAIUJHOJ	CC(C)CCCC(C)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C	2206-20-4	['2206-20-4', '3|A-Aminocholestane', '3alpha-Aminocholestane', '(3alpha,5alpha)-Cholestan-3-amine', '3??-Aminocholestane', '3+/--Aminocholestane', '3alpha-Amino-5alpha-cholestane', 'SCHEMBL2712182', 'CHEMBL2009055', 'RJNGJYWAIUJHOJ-FBVYSKEZSA-N', 'CAA20620', 'AKOS040741004', 'CS-8067', '(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine', 'HY-19776', 'MS-26419', 'NCI60_001917', 'PD101090', '3| inverted exclamation mark-Aminocholestane', 'G16177', '(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-tetradecahydro-1H-cyclopenta[a]phenanthren-7-amine', '3a-Aminocholestane', '5alpha-Cholestane-3alpha-amine', '3α-Aminocholestane', '2206-20-4', '3α-Aminocholestane', '2206-20-4']	387.386501	7.435000000000008	positive	mcebio	pluskal_mce_1D3_L19_id
YIQPUIGJQJDJOS-UHFFFAOYSA-N	YIQPUIGJQJDJOS	c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1	c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1	Plerixafor	"['Plerixafor', '110078-46-1', 'Mozobil', 'AMD3100', '1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene', 'Amd 3100', 'bicyclam JM-2987', 'SDZ SID 791', 'Plerixafor hydrochloride', 'plerixafor (amd3100)', 'AMD-3100', 'JM3100', 'plerixaforum', 'JKL 169', 'JM 3100', '1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane', 'UNII-S915P5499N', 'JM-3100', 'S915P5499N', 'CHEMBL18442', 'CHEBI:125354', 'DTXSID70869520', ""1,1'-[1,4-Phenylenebis(methylene)]bis-1,4,8,11-tetraazacyclotetradecane"", 'MFCD05662218', 'SID791', '1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane', ""1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]"", ""1,4,8,11-Tetraazacyclotetradecane, 1,1'-(1,4-phenylenebis(methylene))bis-"", 'PLERIXAFOR (MART.)', 'PLERIXAFOR [MART.]', ""1,1'-(benzene-1,4-diyldimethanediyl)bis(1,4,8,11-tetraazacyclotetradecane)"", ""1,1'-(1,4-PHENYLENEBIS(METHYLENE))BIS-1,4,8,11-TETRAAZACYCLOTETRADECANE"", 'Mozobil (TN)', 'Plerixafor [USAN]', 'Plerixafor [USAN:INN:BAN]', ""1,1'-(1,4-phenylenebis(methylene))bis(1,4,8,11-tetraazacyclotetradecane)"", ""1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)"", 'GNA & AMD-3100', 'HHA & AMD-3100', '1-((4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl)methyl)-1,4,8,11-tetrazacyclotetradecane', 'JM 2987', 'PLERIXAFOR [MI]', 'PLERIXAFOR [INN]', 'PLERIXAFOR [JAN]', 'PLERIXAFOR [VANDF]', 'PLERIXAFOR [WHO-DD]', 'SCHEMBL19038', 'GTPL844', 'Plerixafor (JAN/USAN/INN)', 'PLERIXAFOR [EMA EPAR]', 'PLERIXAFOR [ORANGE BOOK]', 'DTXCID60817494', 'L03AX16', 'AMD-3100 (CXCR4)', 'YIQPUIGJQJDJOS-UHFFFAOYSA-N', 'BCPP000104', 'BCP02337', 'EX-A1762', 'BDBM50035696', 'NSC754363', 'NSC761388', 's8030', ""1,1'-(1,4-phenylenebis-(methylene))-bis-1,4,8,11-tetraazacyclotetradecane"", ""1,1'-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-tetraaza-cyclotetradecane}"", 'AKOS005266706', 'CCG-269710', 'CS-0451', 'DB06809', 'NSC-754363', 'NSC-761388', 'NCGC00165722-01', 'NCGC00165722-02', 'NCGC00165722-03', ""1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] & Galanthus nivalis agglutinin (GNA)"", 'AC-26837', 'AS-42504', 'HY-10046', 'SY042073', 'NS00004748', 'P2678', 'A25446', 'D08971', 'EN300-187119', 'AB01566900_01', 'A809618', 'L000104', 'Q905835', 'SR-01000941593', 'J-503718', 'SR-01000941593-1', ""11''''-xylyl bis-1,4,8,11-tetraazacyclotetradecane"", 'BRD-K33240821-367-01-8', 'Z1889837352', ""1,1'-(1,4-Phenylenebis(methylene))-bis-1,4,8,11-tetraazacyclotetradecane"", ""1,1'-(1,4-Phenylenebismethylene)bis(1,4,8,11-tetraazacyclotetradecane)"", ""1,1''''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-tetraaza-cyclotetradecane}"", ""1,1'[1,4-phenylene-bis-(methylene)]-bis-1,4,8,11-tetraazacyclotetradecane"", ""1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] & Hippeastrum hybrid agglutinin( HHA)"", '1,4,8,11-tetraazacyclotetradecanyl[4-(1,4,8,11-tetraazacyclotetradecanylmethyl)phenyl]methane', '1,4,8,11-tetraazacyclotetradecanyl[4-(1,4,8,11-tetraazacyclotetradecanylmethyl)phenyl]methane(8HBr.2H2O)', '1,4-bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrochloride;Plerixafor octahydrochloride', '1-({4-[(1,4,8,11-tetraazacyclotetradecan-1-yl)methyl]phenyl}methyl)-1,4,8,11-tetraazacyclotetradecane', '11-{4-[4,8, 11-1,4,8,11tetraaza-cyclotetradec-1-ylmethyl]-benzyl}-1,4,8,11tetraaza-cyclotetradecane-1,4,8-tricarboxylic acid tri-tert-butyl ester', 'FT-0660392', 'FT-0673966', 'AMD 3100; JM3100; SID791', 'Plerixafor', 'Plerixafor', '110078-46-1']"	502.447144	0.3063800000000066	positive	mcebio	pluskal_mce_1D3_L19_id
GZENKSODFLBBHQ-ILSZZQPISA-N	GZENKSODFLBBHQ	CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	medrysone	['medrysone', '2668-66-8', 'Hydroxymesterone', 'Medrifar', 'Medritonic', 'Medrocort', 'Visudrisone', 'HMS Liquifilm', 'Medriabioptal', 'Spectramedryn', 'Medrisona', 'Medrisone', 'Medriusar', 'Medroftal', 'Medrysonum', 'Sedesterol', '6alpha-Methyl-11beta-hydroxyprogesterone', 'U-8471', 'NSC-63278', '11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione', 'UNII-D2UFC189XF', 'GSH 1043', 'D2UFC189XF', 'Medrysone (USAN)', 'DTXSID6045371', 'Medrysonum [INN-Latin]', 'EINECS 220-208-7', 'Medrisona [INN-Spanish]', 'NSC 63278', 'U 8471', '(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one', '11beta-Hydroxy-6alpha-methylprogesterone', 'Medrysone [USAN:USP:INN]', '6-alpha-Methyl-11-beta-hydroxyprogesterone', 'MLS000028714', 'MLS001076155', 'DTXCID4025371', 'Progesterone, 11beta-hydroxy-6alpha-methyl-', 'CHEBI:34829', 'NSC63278', '11-beta-Hydroxy-6-alpha-methylpregn-4-ene-3,20-dione', 'HMS', 'SMR000058693', 'MEDRYSONE [USAN]', 'Medrysonum (INN-Latin)', 'Medrisona (INN-Spanish)', 'MEDRYSONE (MART.)', 'MEDRYSONE [MART.]', 'Medrysone (USAN:USP:INN)', 'Pregn-4-ene-3,20-dione, 11beta-hydroxy-6alpha-methyl-', 'Pregn-4-ene-3,20-dione, 11-beta-hydroxy-6-alpha-methyl-', 'Pregn-4-ene-3,20-dione, 11-hydroxy-6-methyl-, (6alpha,11beta)-', 'Medrisone [DCIT]', 'Prestwick_89', 'NCGC00016616-01', 'CAS-2668-66-8', 'CPD000058693', 'MEDRYSONE [INN]', 'Opera_ID_635', 'MEDRYSONE [MI]', 'Prestwick0_000743', 'Prestwick1_000743', 'Prestwick2_000743', 'Prestwick3_000743', 'MEDRYSONE [VANDF]', '11.beta.-Hydroxy-6.alpha.-methylprogesterone', '6.alpha.-Methyl-11.beta.-hydroxyprogesterone', 'HMS (TN)', 'MEDRYSONE [WHO-DD]', 'SCHEMBL4493', 'BSPBio_000726', 'MLS002207230', 'MLS002222162', 'SPBio_002665', 'BPBio1_000800', 'GTPL7086', 'MEDRYSONE [ORANGE BOOK]', '11-hydroxy-6-methylprogesterone', 'CHEMBL1201173', 'BCBcMAP01_000088', '11.beta.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione', 'GZENKSODFLBBHQ-ILSZZQPISA-N', '6A-methyl-11B-hydroxyprogesterone', 'HMS1570E08', 'HMS2097E08', 'HMS2232F13', 'HMS3259A22', 'HMS3714E08', 'CAA66866', 'HY-B1076', 'Tox21_110526', 'HMS;6-Methyl-11-hydroxyprogesterone', 'AKOS024285179', 'Pregn-4-ene-3,20-dione, 11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Tox21_110526_1', 'CCG-220743', 'CS-4632', 'DB00253', 'NC00599', 'SMP1_000061', '6+/--Methyl-11(2)-hydroxyprogesterone', 'NCGC00179460-01', 'NCGC00179460-03', 'MS-25294', 'NS00003836', 'D02289', 'F85231', 'EN300-19631184', 'Progesterone, 11.beta.-hydroxy-6.alpha.-methyl-', 'SR-01000721900', 'Q6807292', 'SR-01000721900-3', 'BRD-K56515112-001-03-4', 'BRD-K56515112-001-21-6', 'Pregn-4-ene-3, 11.beta.-hydroxy-6.alpha.-methyl-', 'WLN: L E5 B666 OV MUTJ A1 CQ E1 FV1 L1', 'Medrysone, United States Pharmacopeia (USP) Reference Standard', 'Pregn-4-ene-3, 11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-', '(1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one', '(1S,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-acetyl-10-hydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(6S,10R,11S,13S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one', '6-Methyl-11-hydroxyprogesterone', 'HMS; 6α-Methyl-11β-hydroxyprogesterone', 'medrysone', 'Medrysone', '2668-66-8']	344.235145	3.9403000000000032	positive	mcebio	pluskal_mce_1D3_L19_id
GKZIWHRNKRBEOH-HOTGVXAUSA-N	GKZIWHRNKRBEOH	NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate	['(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate', '(2S)-2-{[(2S)-2-azaniumyl-3-phenylpropanoyl]amino}-3-phenylpropanoate', 'FF zwitterion', 'Phe-Phe zwitterion', 'FF dipeptide zwitterion', 'L-Phe-L-Phe zwitterion', 'CHEBI:191205', 'L-phenylalanyl-L-phenylalanine zwitterion', 'H-PHE-PHE-OH', '2577-40-4', 'L-Phenylalanyl-L-phenylalanine', 'Phe-Phe', '(S)-2-((S)-2-Amino-3-phenylpropanamido)-3-phenylpropanoic acid', 'Phenylalanyl-phenylalanine', 'L-Phe-L-Phe', 'CHEMBL55868', 'CHEBI:72723', '(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid', '3-Phenyl-N-(3-phenyl-L-alanyl)-L-alanine', 'MFCD00063154', '(2S)-2-{[(2S)-2-amino-3-phenylpropanoyl]amino}-3-phenylpropanoic acid', 'Di-L-phenylalanine', 'H-L-Phe-L-Phe-OH', 'SCHEMBL825577', 'DTXSID80948633', 'AMY22224', 'FF', 'BDBM50169134', 's6093', '2-(2-Amino-3-phenyl-propionylamino)-3-phenyl-propionic acid', 'AKOS015919869', 'CS-W007970', 'HY-W007970', 's12216', 'AS-18242', 'NS00045604', 'P2580', 'A877482', 'L-Phenylalanyl-L-phenylalanine (H-L-Phe-L-Phe-OH)', 'Q27140102', '(S)-2-((S)-2-Amino-3-phenyl-propionylamino)-3-phenyl-propionic acid', 'I(S)-2-((S)-2-Amino-3-phenyl-propionylaIImino)-3-phenyl-propionic acid', 'Phe-Phe-OH', 'L-Phe-L-Phe-OH', '(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid', '(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate', 'H-Phe-Phe-OH', '2577-40-4']	312.147392	1.2590799999999995	positive	mcebio	pluskal_mce_1D3_L19_id
OSWPMRLSEDHDFF-UHFFFAOYSA-N	OSWPMRLSEDHDFF	COC(=O)c1ccccc1O	COC(=O)c1ccccc1O	methyl salicylate	['methyl salicylate', 'Methyl 2-hydroxybenzoate', '119-36-8', 'Analgit', '2-Carbomethoxyphenol', 'Gaultheriaoel', 'Wintergruenoel', 'Flucarmit', 'Exagien', '2-Hydroxybenzoic acid methyl ester', 'Methyl o-hydroxybenzoate', 'Betula', '2-(Methoxycarbonyl)phenol', 'methylsalicylate', 'Betula Lenta', 'Salicylic acid, methyl ester', 'Benzoic acid, 2-hydroxy-, methyl ester', 'FEMA No. 2745', '68917-75-9', 'PredaLure', 'Caswell No. 577', 'Oils,wintergreen', 'Anthrapole ND', 'Methyl2-Hydroxybenzoate', 'NSC 8204', 'o-Hydroxybenzoic acid, methyl ester', 'FEMA Number 2745', 'Flavor,wintergreen', 'Ben Gay', 'Methyl-d3 salicylate-OD', 'Salicylic Acid Methyl Ester', 'Metylester kyseliny salicylove', 'MFCD00002214', 'CCRIS 6259', 'HSDB 1935', 'NSC-8204', '2-Hydroxybenzoic acid, methyl ester', '90045-28-6', 'EINECS 204-317-7', 'Methyl  salicylate', 'UNII-LAV5U5022Y', 'MethylSalicylate-d3', 'EPA Pesticide Chemical Code 076601', 'BRN 0971516', 'FEMA No. 2154', 'FEMA No. 3113', '1-O-methylsalicylate', 'LAV5U5022Y', 'DTXSID5025659', 'CHEBI:31832', 'AI3-00090', 'salicylate methyl ester', '2-Hydroxy-benzoic acid methyl ester', '68917-50-0', 'Methyl salicylate,synthetic', 'Methyl 2-Hydroxybenzoate--d4', 'DTXCID805659', 'EC 204-317-7', '302912-49-8', '4-10-00-00143 (Beilstein Handbook Reference)', '135952-76-0', 'NCGC00091106-02', '1219802-12-6', 'SALONPAS COMPONENT METHYL SALICYLATE', 'METHYL SALICYLATE COMPONENT OF SALONPAS', '8024-54-2', 'METHYL SALICYLATE (II)', 'METHYL SALICYLATE [II]', 'METHYL SALICYLATE (MART.)', 'METHYL SALICYLATE [MART.]', 'Panalgesic', 'Theragesic', '2,4-Cyclohexadien-1-one,6-(hydroxymethoxymethylene)-(9CI)', 'METHYL SALICYLATE (USP-RS)', 'METHYL SALICYLATE [USP-RS]', 'Methyl salicylate [JAN]', 'METHYL SALICYLATE (EP IMPURITY)', 'METHYL SALICYLATE [EP IMPURITY]', 'METHYL SALICYLATE (EP MONOGRAPH)', 'Methyl salicylate (natural)', 'METHYL SALICYLATE [EP MONOGRAPH]', 'CAS-119-36-8', '1335435-40-9', 'Benzoic acid, hydroxy-, methyl ester', 'Metylester kyseliny salicylove [Czech]', 'Methylester kyseliny salicylove [Czech]', 'Wintergreen', 'Methyl salicylate [JAN:NF]', 'Milagroso', 'Ubredol', 'Kofal', 'Methylester kyseliny salicylove', 'Kofal Original', 'Kofal Fuerte', 'methyl-salicylate', 'Zenol Cool', 'Bumooly-S', 'Methylis salicylas', 'Ted s Pain', 'Hyundai Moolpas F', 'FlexSport Roll On', 'La Flecha Japonesa', 'Germa Ubre Mastitis', 'Ling Nam Hung Far', 'Koong Yick Hung Fa', 'Mascura la Vaca Plus', 'Natralia Cramp Relief', 'Aspi-RubPain Reliever', 'ReLeaf Arthritis Balm', 'Salonpas (Salt/Mix)', 'Methyl Salicylate 2%', 'XCEPTOR PAIN', 'Balsamo de UbreMascura', 'teds topical pain cream', 'Methyl Salicylate,(S)', 'Theragesic (Salt/Mix)', 'Balsamo de Vaca Mascura', 'Methyl salicylate (TN)', 'Methyl Salicylate 10%', 'Methyl salicylate, 8CI', 'methyl-2-hydroxybenzoate', 'East Coast Joint Relief', 'Enamine_001611', 'Methyl salicylate, 98%', 'KRONA WART REMOVER', 'Abejas y Viboras Roll On', 'Germa Linimento Ubre Plus', 'Methyl salicylate, BioXtra', 'salicylic-acid methyl ester', 'WLN: QR BVO1', 'COATS ALOE ANALGESIC', 'WINTERGREEN [VANDF]', 'SCHEMBL5312', 'Methyl salicylate 100 microg/mL in Acetonitrile', 'Dermaline 3 in 1 Roll On', 'BIDD:ER0323', 'XCEPTOR CBD PAINMENTHOL', 'HYSAN HUA TUO MEDICATED', 'METHYL SALICYLATE [MI]', 'METHYL SALICYLATE, ALOE', 'CHEMBL108545', 'GTPL2431', 'Herb Street Sore Muscle Relief', 'Methyl salicylate (JP17/NF)', 'METHYL SALICYLATE [FCC]', 'Germa Manteca Ubre Plus (RED)', 'Germa Manteca Ubre Plus (TIN)', 'METHYL SALICYLATE [FHFI]', 'METHYL SALICYLATE [HSDB]', 'METHYL SALICYLATE [INCI]', 'FEMA 2745', 'METHYL SALICYLATE [VANDF]', 'NSC8204', 'HMS1398J05', 'HMS2089H12', 'HMS3885C04', 'O-hydroxybenzoic acid methyl ester', 'METHYL SALICYLATE [WHO-DD]', 'BCP29151', 'CS-B1799', 'Flexitol Foot and Knee Pain Relief', 'Germa Manteca Ubre Plus (YELLOW)', 'HY-Y0189', 'Methyl ester 2-hydroxy-benzoic acid', 'Tox21_111081', 'Tox21_201543', 'Tox21_300137', 's3756', 'Germa Linimento Ubre Plus (Roll-On)', 'Methyl salicylate, analytical standard', 'AKOS000118977', 'Neuro Max Pain and Muscle Relief Gel', 'Veneno de AbejaAceite De Vibora Brand', 'CCG-266225', 'DB09543', 'Methyl ester of 2-hydroxy-benzoic acid', 'METHYL SALICYLATE [ORANGE BOOK]', 'foot worksarthritis achy foot and muscle', 'Methyl salicylate, >=98%, FCC, FG', 'NCGC00091106-01', 'NCGC00091106-03', 'NCGC00091106-04', 'NCGC00091106-05', 'NCGC00254104-01', 'NCGC00259093-01', 'SUNSET PAIN RELIEF-HEATING RELIEF', 'AC-11584', 'SY008800', 'TS-02010', 'METHYL SALICYLATE,SYNTHETIC [VANDF]', 'Methyl salicylate, natural, 98%, FCC, FG', 'NS00008765', 'EN300-15491', 'Methyl salicylate, puriss., 99.0-100.5%', 'D01087', 'D70335', 'Methyl salicylate, SAJ first grade, >=98.0%', 'Methyl salicylate, tested according to Ph.Eur.', 'AB01275470-01', 'A804265', 'Methyl salicylate, ReagentPlus(R), >=99% (GC)', 'Methyl salicylate, Vetec(TM) reagent grade, 99%', 'Q407669', 'SR-05000001473', 'Q-100939', 'SR-05000001473-1', 'Z19703590', 'F0001-0306', 'InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H', 'Methyl salicylate, United States Pharmacopeia (USP) Reference Standard', 'Methyl salicylate, Pharmaceutical Secondary Standard; Certified Reference Material', '9041-28-5', 'salicylic acid methyl', 'BBL010504', 'STK397388', 'DB-012808', 'FT-0612582', 'FT-0622968', 'FT-0695782', 'FT-0698844', '2-[Hydroxy(methoxy)methylene]-3,5-cyclohexadiene-1-one', '6-[(E)-Methoxyhydroxymethylene]-2,4-cyclohexadiene-1-one', 'Wintergreen oil', 'methyl salicylate', 'Methyl Salicylate', '119-36-8']	152.047344	0.6616799999999998	missing	mcebio	pluskal_mce_1D3_L19_id
QIAFMBKCNZACKA-UHFFFAOYSA-N	QIAFMBKCNZACKA	O=C(O)CNC(=O)c1ccccc1	O=C(O)CNC(=O)c1ccccc1	Hippuric acid	['Hippuric acid', '495-69-2', '2-Benzamidoacetic acid', 'N-Benzoylglycine', 'Benzoylglycine', 'Glycine, N-benzoyl-', 'Benzamidoacetic acid', 'Benzoylaminoacetic acid', 'hippurate', 'Hippursaeure', 'Phenylcarbonylaminoacetic acid', 'Benzamidoessigsaeure', 'Benzoylaminoessigsaeure', 'N-Benzoyl-glycin', '(benzoylamino)acetic acid', 'Acetic acid, (benzoylamino)-', 'Acido ippurico', '2-(Phenylformamido)Acetic Acid', 'Bz-Gly-OH', 'Acido ippurico [Italian]', 'NSC 9982', '66407-11-2', 'EINECS 207-806-3', 'UNII-TE0865N2ET', 'MFCD00002692', 'BRN 1073987', 'HippuricAcid-13C6', 'TE0865N2ET', 'DTXSID9046073', 'CHEBI:18089', 'AI3-01062', 'HIPPURICUM ACIDUM', 'NSC-9982', 'CHEMBL461', 'DTXCID7026073', '4-09-00-00778 (Beilstein Handbook Reference)', 'NCGC00159486-02', '2-benzamidoacetate', 'Benzoylaminoethanoic acid', 'ACETIC ACID,BENZAMIDE   HIPPURIC ACID', 'N-BENZOYL(D5) GLYCINE', 'CAS-495-69-2', '2-benzamidoaceticacid', 'N-(phenylcarbonyl)glycine', 'Benzoylglycin', 'Hippuricacid', 'benzoyl glycine', 'hippuric-acid', 'Benzamidoacetate', 'Benzoylglycocoll', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY H (EP IMPURITY)', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY H [EP IMPURITY]', 'n-benzoyl-glycine', 'N-benzoyl glycine', 'Hippuric acid, Na', 'Bzo-Gly-OH', 'Hippuric Acid,(S)', '(benzoylamino)-Acetate', 'Hippuric acid, 98%', 'benzoylamino-acetic acid', '2-benzamidoethanoic acid', 'Phenylcarbonylaminoacetate', '(benzoylamino)-Acetic acid', 'bmse000408', 'Cambridge id 5116993', 'HIPPURIC ACID [MI]', 'SCHEMBL7486', 'TimTec1_002805', 'Oprea1_124422', 'Oprea1_492747', 'HIPPURIC ACID [INCI]', 'MLS001074359', 'BIDD:ER0490', 'HIPPURICUM ACIDUM [HPUS]', 'NSC9982', 'Hippuric acid, puriss., 99.0%', 'HMS1541P11', 'HMS2230I23', 'HMS3373I07', 'AMY39522', 'BCP25964', 'Benzenecarboxamide, N-carboxymethyl-', 'Tox21_111710', 'BDBM50009999', 's5618', 'AKOS000118897', 'Tox21_111710_1', 'BS-3968', 'CCG-266415', 'CS-W017278', 'HY-W016562', 'SDCCGMLS-0064636.P001', 's11321', 'NCGC00159486-03', 'NCGC00159486-04', 'NCGC00159486-06', 'SMR000112115', 'H0143', 'NS00013745', 'EN300-16768', 'C01586', 'AB00375781-06', 'Q412803', 'Q-201204', 'F2111-0036', '2-Benzamidoacetic acid;N-Benzoylglycine;Glycine, N-benzoyl-', '37C5E4E2-F7A0-451C-A041-5C9A71D92FA7', 'InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12', '2-(benzoylamino)acetic acid', 'ALBB-005966', 'BBL008217', 'STK011394', 'DB-051645', 'FT-0627072', 'FT-0660260', 'Hippuric acid', 'Hippuric acid', '495-69-2']	179.058243	0.4462899999999997	both	mcebio	pluskal_mce_1D3_K18_id
DILOFCBIBDMHAY-UHFFFAOYSA-N	DILOFCBIBDMHAY	COC(=O)Cc1cc(OC)c(OC)cc1	COC(=O)Cc1cc(OC)c(OC)cc1	methyl 2-(3,4-dimethoxyphenyl)acetate	['methyl 2-(3,4-dimethoxyphenyl)acetate', '15964-79-1', 'METHYL HOMOVERATRATE', 'Benzeneacetic acid, 3,4-dimethoxy-, methyl ester', 'Methyl 3,4-dimethoxyphenylacetate', 'Methyl (3,4-dimethoxyphenyl)acetate', 'Homoveratric acid, methyl ester', '3,4-DIMETHOXYPHENYLACETIC ACID METHYL ESTER', 'Acetic acid, (3,4-dimethoxyphenyl)-, methyl ester', 'MFCD00017206', 'METHYL 3,4-DIMETHOXYPHENYL ACETATE', 'Hexylbutyrate', 'EINECS 240-100-3', 'AI3-10503', 'GUW5AW3B4Z', '2-(3,4-Dimethoxyphenyl)ethanoic acid methyl ester', 'SCHEMBL198282', 'CHEMBL3289680', 'DTXSID5065982', 'AMY14528', 'SC5022', 'STL506904', 'Homovanillic acid di-methyl derivative', 'AKOS000295892', 'CS-W022779', 'DS-1841', 'HY-W042039', 'MB00268', 'methyl 2-(3,4-dimethoxy-phenyl)acetate', 'SY043034', 'TS-00425', 'DB-064298', '3,4-dimethoxyphenyl acetic acid methyl ester', 'NS00025199', '(3,4-dimethoxyphenyl)acetic acid methyl ester', 'EN300-129751', 'Methyl 2-(3 pound not4-dimethoxyphenyl)acetate', 'Methyl ester of 3,4-Dimethoxyphenylacetic acid', 'Phenylacetic acid, 3,4-dimethoxy, methyl ester', '(3,4-dimethoxy-phenyl)-acetic acid methyl ester', '3,4-DIMETHOXYBENZENEACETIC ACID METHYL ESTER', 'J-009622', 'Q63392629', 'Z18487615', 'Homoveratric acid methyl', 'ACT00758', 'FT-0724278', 'methyl 2-(3,4-dimethoxyphenyl)acetate', 'Methyl homoveratrate', '15964-79-1']	210.089209	0.4397699999999997	missing	mcebio	pluskal_mce_1D3_K18_id
JQXXHWHPUNPDRT-WLSIYKJHSA-N	JQXXHWHPUNPDRT	COC1C=COC2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(C)CC4)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	Rifampicin	['Rifampicin', 'rifampin', 'Rifadin', 'Rimactane', 'Rimactan', 'Rifamycin AMP', 'Rifaldazine', 'Rifaprodin', 'Rifoldin', 'Rifa', '13292-46-1', 'Rifampicinum', 'Riforal', 'Rimactizid', 'Abrifam', 'Archidyn', 'Eremfat', 'L-5103 Lepetit', 'Rifadine', 'Rifagen', 'Rifaldin', 'Rifoldine', 'Rimazid', 'Tubocin', 'R/AMP', 'Rifampicin SV', 'Benemicin', 'Doloresum', 'Fenampicin', 'Rifaldazin', 'Sinerdol', 'Arficin', 'Arzide', 'Rifamor', 'Rifcin', 'Rifobac', 'Rifam', 'Dione 21-acetate', 'Rifampicina', 'Rifampicine', 'Rifapiam', 'Ba 41166/E', 'Rifadin I.V.', 'Rifinah', 'Rimactazid', 'Rifampicine [French]', 'CCRIS 551', 'BA-41166E', 'rifamcin', 'NSC-113926', '3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV', 'HSDB 3181', 'VJT6J7R4TR', 'Rifampicinum [INN-Latin]', 'Rifampicina [INN-Spanish]', 'NSC113926', 'Rifamycin, 3-(((4-methyl-1-piperazinyl)imino)methyl)-', 'L-5103-LEPETIT', 'L-5103', 'CHEBI:28077', 'EINECS 236-312-0', 'UNII-VJT6J7R4TR', 'NIH-10782', '3-(4-Methylpiperazinyliminomethyl)-rifamycin SV', '8-(4-Methylpiperazinyliminomethyl) rifamycin SV', 'RFP', 'NSC 113926', '8-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV', 'Rifomycin SV, 8-(N-(4-methyl-1-piperazinyl)formidoyl)-', 'DTXSID6021244', 'RIFATER COMPONENT RIFAMPIN', 'RIFAMATE COMPONENT RIFAMPIN', 'RIFAMPIN COMPONENT OF RIFATER', 'RIFAMPIN COMPONENT OF RIFAMATE', 'BA-41166/E', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate', 'Rifamycin, 3-[[(4-methyl-1-piperazinyl)imino]methyl]-', 'Rifampin (USAN:USP)', 'Rifampin [USAN:USP]', 'RIFAMPICIN (IARC)', 'RIFAMPICIN [IARC]', 'Rifampicinum (INN-Latin)', '3-(4-Methylpiperazinyliminomethyl)rifamycin SV', 'Rifampicina (INN-Spanish)', 'RIFAMPICIN (MART.)', 'RIFAMPICIN [MART.]', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-(4-methyl-1-piperazinyl)formimidoyl)-, 21-acetate', '5,6,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-(4-methyl-1-piperazinyl)formimidoyl)-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione 21-acetate', 'RIF', 'RIFAMPICIN (EP IMPURITY)', 'RIFAMPICIN [EP IMPURITY]', 'RIFAMPIN (USP MONOGRAPH)', 'RIFAMPIN [USP MONOGRAPH]', 'RIFAMPICIN (EP MONOGRAPH)', 'RIFAMPICIN [EP MONOGRAPH]', '3-(((4-METHYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate', 'Rifampin [USAN]', '3-[(4-Methyl-1-piperazinyl)iminomethyl]rifamycin SV', 'DTXCID301244', '3-([(4-Methyl-1-piperazinyl)imino]methyl)rifamycin SV', '8-[[(4-Methyl-1-piperazinyl)imino]methyl]rifamycin sv', 'Rifomycin sv, 8-[N-(4-Methyl-1-piperazinyl)formidoyl]-', 'Rifamsolin', 'Rifampicin [INN:BAN:JAN]', '3-((4-METHYL-1-PIPERAZINYL)IMINOMETHYL)RIFAMYCIN SV', 'Famcin', '3-((4-methylpiperazin-1-yl)iminomethyl)rifamycin', 'MFCD00151389', 'Rifadin Iv', 'Rimactane (TN)', 'AZT + Rifampin', 'Rifampin (USP)', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acet', '(2S,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-((E)-((4-methylpiperazin-1-yl)imino)methyl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo(23.3.1.1(4,7).0(5,28))triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate', '[pentahydroxy-methoxy-heptamethyl-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-dioxo-[?]yl] acetate', '5,6,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione 21-acetate', 'Rifampicin & EEP', 'Prestwick_833', 'R-Cin', 'Rifadin (TN)', 'Piperine & Rifampicin', 'Rifampicin & Propolis', 'Rifampin (Rifampicin)', 'Reserpine & Rifampicin', 'Rifadin IV NOVAPLUS', 'RIFAMPIN [HSDB]', 'RIFAMPIN [MI]', 'RIFAMPICIN [INN]', 'RIFAMPICIN [JAN]', 'RIFAMPIN [VANDF]', 'Prestwick2_000525', 'Prestwick3_000525', 'Spectrum5_002018', '3-[[(4-Methyl-1-piperazinyl)imino]-methyl]rifamycin', 'Rifampicin (JP17/INN)', 'RIFAMYCIN AMP [MI]', 'RIFAMPICIN [WHO-DD]', 'RIFAMPICIN [WHO-IP]', 'SCHEMBL23490', 'BSPBio_000509', 'RIFAMPIN [ORANGE BOOK]', '8CI)', 'BPBio1_000561', 'CHEMBL374478', 'J04AB02', 'HMS1569J11', 'HMS2089F12', 'HMS2096J11', 'HMS3713J11', 'DRG-0109', 'Rifampicin, >=97.0% (HPLC)', 'RIFAMPICINUM [WHO-IP LATIN]', 'Rifampicin, powder, gamma-irradiated', 'Ba 41166', 'BDBM50370232', 'GR-306', 'AKOS015951372', 'Rifampicin - CAS 13292-46-1', 'Rifampicin, >=97% (HPLC), powder', 'BA 411661E', 'CCG-208267', 'DB01045', 'NCGC00022678-03', 'NCGC00022678-04', 'NCGC00022678-05', 'NCGC00022678-06', 'C06688', 'D00211', 'Rifampicin, VETRANAL(TM), analytical standard', 'AB00383022_07', 'SR-05000002118', '8-[[(4-Methyl-1-piperazinyl)imino[methyl]rifamycin', '8-[[(4-Methylpiperazinyl)imino]methyl]rifamycin sv', 'SR-05000002118-3', 'WLN: V1 WQ A&1 E&1 E1UN- AT6N DNTJ D1', 'Rifampicin, European Pharmacopoeia (EP) Reference Standard', 'Rifampin, United States Pharmacopeia (USP) Reference Standard', 'Rifampin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Rifampicin, plant cell culture tested, BioReagent, >=97% (HPLC), crystalline', 'yl]-, (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(4-methylpiperazin-1-yliminomethyl)-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-21-yl  acetate', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl ac', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11- methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino] methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1 (28),2,4,9,19,21,25(29),26-octaen-13-yl acetate', '2,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-, 21-acetate', '2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,11(2H)-dione, 21-(acetyloxy)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[(E)-[(4-methyl-1-piperazinyl)imino]meth', '2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)NAPHTHO(2,1-B)FURAN-1,11(2-H)-DIONE, 5,6,9,17,19,21-HEXAHYDROXY-23-METHOXY-2,4,12,1///', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-(4-methyl-1-piperazinyl)formimidoyl)-, 21-acetate (', '5,6,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-(4-methyl-1-piperazinyl)formimidoyl)-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-beta)furan-1,11(2H)-dione 21-acetate', '5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-, 21-acetate', 'Rifampicin in combination with actinonin, BB-3497, hydroxylamine hydrochloride, and 1,10-phenanthroline', 'Stereoisomer of 5,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-he@ptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione 21-acetate', '[1,11,13]trienimino)naphto[2,1-b]furan-21-yl acetate', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[[(4-methylpiperazin-1-yl)imino]methyl]-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca', 'Rifampin, Molecular Biology Grade', '845504-52-1', 'Rifampin; Rifamycin AMP', 'Rifampicin', 'Rifampicin', '13292-46-1']	822.405123	1.5126200000000036	both	mcebio	pluskal_mce_1D3_K18_id
RWCCWEUUXYIKHB-UHFFFAOYSA-N	RWCCWEUUXYIKHB	O=C(c1ccccc1)c1ccccc1	O=C(c1ccccc1)c1ccccc1	BENZOPHENONE	['BENZOPHENONE', '119-61-9', 'diphenylmethanone', 'Diphenyl ketone', 'Methanone, diphenyl-', 'Benzoylbenzene', 'Phenyl ketone', 'Ketone, diphenyl', 'alpha-Oxoditane', 'Benzene, benzoyl-', 'alpha-Oxodiphenylmethane', 'Diphenylketone', 'diphenyl-methanone', 'Kayacure bp', '.alpha.-Oxoditane', 'Adjutan 6016', 'FEMA No. 2134', '.alpha.-Oxodiphenylmethane', 'Diphenyl-methanon', '1dzp', 'NSC 8077', 'DTXSID0021961', 'MFCD00003076', 'CHEMBL90039', '701M4TTV9O', 'Diphenylmethanone (Benzophenone)', 'CHEBI:41308', 'NSC-8077', 'NCGC00090787-05', 'DTXCID101961', 'Caswell No. 081G', 'CAS-119-61-9', 'CCRIS 629', 'HSDB 6809', 'WLN: RVR', 'EINECS 204-337-6', 'EPA Pesticide Chemical Code 000315', 'BENZOPHENONE (8CI)', 'phenylketone', 'UNII-701M4TTV9O', 'Benzopheneone', 'Benzophenon', 'benzophenone-', 'benzoyl-benzene', 'a-Oxoditane', 'AI3-00754', 'meta-benzophenone', 'alpha -oxoditane', 'FEMA 2134', 'di(phenyl)methanone', 'a-Oxodiphenylmethane', 'METHANONE, DIPHENYL- (9CI)', 'Ph2CO', 'SPEEDCURE BP', 'DAROCUR BP', 'Diphenylmethanone, 9CI', 'alpha -oxodiphenylmethane', 'Dimenhydrinate Impurity J', 'BENZOPHENONE [MI]', 'BENZOPHENONE [FCC]', 'UPCMLD-DP071', 'BENZOPHENONE [FHFI]', 'BENZOPHENONE [HSDB]', 'BENZOPHENONE [IARC]', 'BENZOPHENONE [INCI]', 'EC 204-337-6', 'BIDD:PXR0008', 'SCHEMBL17745', 'MLS001055400', 'ADK STAB 1413', 'BENZOPHENONE [USP-RS]', 'BENZOPHENONE [WHO-DD]', 'BIDD:ER0022', 'Benzophenone (diphenyl-ketone)', '99.5%,purified by sublimation', 'Benzophenone (Diphenylmethanone)', 'UPCMLD-DP071:001', 'BDBM22726', 'Benzophenone, analytical standard', 'DIPHENHYDRAMINE IMPURITY E', 'AMY7704', 'NSC8077', 'HMS2268A24', 'BENZOPHENONE [USP IMPURITY]', 'Benzophenone, >=99%, FCC, FG', 'HY-Y0546', 'Tox21_113465', 'Tox21_202425', 'Tox21_300058', 'Benzophenone, ReagentPlus(R), 99%', 's4438', 'STL363250', 'Benzophenone, for synthesis, 98.0%', 'AKOS000119029', 'Tox21_113465_1', 'BENZOPHENONE  (DIPHENYL-KETONE)', 'DB01878', 'Benzophenone, purum, >=99.0% (GC)', 'Benzophenone, ReagentPlus(R), >=99%', 'NCGC00090787-01', 'NCGC00090787-03', 'NCGC00090787-04', 'NCGC00090787-06', 'NCGC00090787-07', 'NCGC00090787-08', 'NCGC00254183-01', 'NCGC00259974-01', 'BP-21212', 'SMR000112143', 'PHENYTOIN IMPURITY A [EP IMPURITY]', 'Benzophenone, SAJ first grade, >=99.0%', 'DB-061602', 'B0083', 'CS-0015323', 'NS00010632', 'Benzophenone, purified by sublimation, >=99%', 'Benzophenone, Vetec(TM) reagent grade, 98%', 'EN300-19181', 'C06354', 'D72506', 'DIMENHYDRINATE IMPURITY J [EP IMPURITY]', 'PHENYTOIN SODIUM IMPURITY A [EP IMPURITY]', 'Q409482', 'Melting point standard 47-49C, analytical standard', 'Q-200691', 'PHENYTOIN IMPURITY BENZOPHENONE [USP IMPURITY]', 'F0001-0309', 'Z104473064', 'Benzophenone, European Pharmacopoeia (EP) Reference Standard', 'DIPHENHYDRAMINE HYDROCHLORIDE IMPURITY E [EP IMPURITY]', 'Mettler-Toledo Calibration substance ME 18870, Benzophenone', 'PHENYTOIN SODIUM IMPURITY BENZOPHENONE [USP IMPURITY]', 'Benzophenone, United States Pharmacopeia (USP) Reference Standard', 'HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY H [EP IMPURITY]', 'Benzophenone, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10', 'Mettler-Toledo Calibration substance ME 18870, Benzophenone, for the calibration of the thermosystem 900, traceable to primary standards (LGC)', 'Benzophenone Flakes', 'FT-0622720', 'FT-0693251', 'BENZOPHENONE', 'Benzophenone', '119-61-9']	182.073165	2.808180000000001	missing	mcebio	pluskal_mce_1D3_K18_id
ALYNCZNDIQEVRV-UHFFFAOYSA-N	ALYNCZNDIQEVRV	Nc1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1	4-aminobenzoic acid	"['4-aminobenzoic acid', '150-13-0', 'p-aminobenzoic acid', 'PABA', 'para-aminobenzoic acid', 'AMINOBENZOIC ACID', 'Vitamin BX', 'p-Carboxyaniline', '4-Carboxyaniline', 'p-Carboxyphenylamine', 'Hachemina', 'Paraminol', 'Sunbrella', 'Benzoic acid, 4-amino-', '1-Amino-4-carboxybenzene', 'Pabacyd', 'Pabafilm', 'Pabamine', 'Paranate', 'Amben', 'Potaba', 'Romavit', 'Bacterial vitamin H1', ""Vitamin H'"", 'Anticanitic vitamin', 'Chromotrichia factor', 'RVPaba Lipstick', 'Papacidum', 'Rvpaba', 'Trichochromogenic factor', 'Anti-chromotrichia factor', 'Super Shade by Coppertone', 'Benzoic acid, p-amino-', 'Acidum paraminobenzoicum', 'benzoic acid, 4-amino', 'ABEE', 'Pabagel', 'Pabanol', '4-AMINO-BENZOIC ACID', 'Caswell No. 033B', 'Kyselina p-aminobenzoova', 'MFCD00007894', 'Vitamin H1', 'p-Aminobenzoesaeure', '4-azaniumylbenzoate', '4-Aminobenzoesaeure', '4-Carboxyphenylamine', 'Acido p-aminobenzoico', 'PAB', 'gamma-Aminobenzoic acid', 'Aminobenzoate', 'Acido p-aminobenzoico [Italian]', 'Kyselina p-aminobenzoova [Czech]', 'para-aminobenzoate', 'Anticantic vitamin', 'EPA Pesticide Chemical Code 233300', 'BRN 0471605', 'p-amino-Benzoic acid', 'CHEBI:30753', 'AI3-02436', 'TL2TJE8QTX', 'NSC-7627', 'Aminobenzoic acid (USP)', 'Aminobenzoic acid [USP]', '.gamma.-Aminobenzoic acid', 'Aniline-4-carboxylic acid', 'CHEMBL542', 'AMINOBENZOIC ACID, PARA', 'DTXSID6024466', 'Benzoic-2,3,5,6-d4acid, 4-amino-', 'NCGC00091051-01', 'DTXCID404466', 'CAS-150-13-0', 'SMR000471833', '4-aminobenzoic-acid', 'p-amino benzoic acid', 'CCRIS 6209', 'HSDB 6840', 'UNII-TL2TJE8QTX', 'NSC 7627', 'EINECS 205-753-0', 'Actipol', '4-ammoniobenzoate', 'p-carboxy aniline', 'amino benzoic acid', 'p-aminobezoic acid', 'gamma-Aminobenzoate', '4-aminobezoic acid', 'Trochromogenic factor', '4 - carboxy-aniline', 'Aniline-4-carboxylate', '4-Amino benzoic acid', '4-(amino)benzoic acid', 'Antichromotrichia factor', 'Spectrum_000036', 'RVPaba lipstick (TN)', 'P-AMINO-BENZOATE', 'potassium-p-aminobenzoate', 'Spectrum2_000123', 'Spectrum3_000294', 'Spectrum4_000142', 'Spectrum5_000778', 'PABA [INCI]', 'P-Aminobenzoic Acid,(S)', 'bmse000066', 'bmse000887', 'bmse000916', 'Epitope ID:115017', 'EC 205-753-0', 'SCHEMBL8249', '4-Aminobenzoic acid, 99%', 'Oprea1_221096', 'BSPBio_001828', 'KBioGR_000584', 'KBioSS_000396', 'MLS001066325', 'MLS001335919', 'MLS001335920', 'BIDD:ER0375', 'DivK1c_000783', '4-aminobenzoic acid zwitterion', 'SPBio_000166', 'p-Aminobenzoic acid, Free Acid', 'component of Presun (Salt/Mix)', 'SCHEMBL13232108', 'KBio1_000783', 'KBio2_000396', 'KBio2_002964', 'KBio2_005532', 'KBio3_001328', 'NSC7627', 'P-AMINOBENZOIC ACID [MI]', 'AMINOBENZOIC ACID [MART.]', 'CHEBI:194474', 'NINDS_000783', 'HMS2269E10', 'HMS3870E13', 'AMINOBENZOIC ACID [USP-RS]', 'AMINOBENZOIC ACID [WHO-DD]', '4-AMINOBENZOIC ACID [HSDB]', 'HY-B1008', 'Tox21_111069', 'Tox21_201702', 'Tox21_300087', 'BDBM50145829', 's4510', 'STK397441', 'PARA-AMINOBENZOIC ACID [IARC]', 'AKOS000118983', 'PARA-AMINOBENZOIC ACID [VANDF]', 'Tox21_111069_1', 'AC-8107', 'AM86626', 'CCG-266139', 'CS-4505', 'DB02362', 'IDI1_000783', '4-Aminobenzoic acid, analytical standard', 'AMINOBENZOIC ACID [USP MONOGRAPH]', 'NCGC00091051-02', 'NCGC00091051-03', 'NCGC00091051-04', 'NCGC00253923-01', 'NCGC00259251-01', 'AS-12493', 'BP-31227', 'NCI60_041683', 'SY003749', '4-AMINOBENZOIC ACID [EP IMPURITY]', 'SBI-0051277.P003', '4-AMINOBENZOIC ACID [EP MONOGRAPH]', 'DB-028695', '4-Aminobenzoic acid, ReagentPlus(R), 99%', 'A0269', 'NS00003125', '4-Aminobenzoic acid, >=98.0% (HPLC/NT)', 'EN300-17988', '4-Aminobenzoic acid, ReagentPlus(R), >=99%', 'C00568', 'D02456', 'A809010', 'Q284959', '4-Aminobenzoic acid, Vetec(TM) reagent grade, 98%', 'Q-200432', '4-Aminobenzoic acid, purified by sublimation, >=99%', 'Z57127446', '4-Aminobenzoic acid, 98.5-100.2%, SAJ first grade', '4-Aminobenzoic acid, SAJ special grade, 99.5-100.2%', 'F2191-0259', 'TETRACAINE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', '4A5E7DD8-8A22-4642-86BF-05B778C0C78E', 'PROCAINE BENZYLPENICILLIN IMPURITY A [EP IMPURITY]', '4-Aminobenzoic acid, European Pharmacopoeia (EP) Reference Standard', 'Aminobenzoic acid, United States Pharmacopeia (USP) Reference Standard', 'Aminobenzoic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10', '161406-19-5', 'Tetracaine EP Impurity A', 'Para Amino Benzoic Acid USP', '4-Aminobenzoic acid-[13C6]', 'P-AMINOBENZOIC ACID 100G', 'ACT09225', 'FT-0617557', 'PABA; Vitamin Bx; Vitamin H1', '4-aminobenzoic acid', '4-Aminobenzoic acid', '150-13-0']"	137.047678	0.5316799999999999	missing	mcebio	pluskal_mce_1D3_K18_id
PUQSUZTXKPLAPR-UJPOAAIJSA-N	PUQSUZTXKPLAPR	OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Gastrodin	['Gastrodin', '62499-27-8', 'Gastrodine', 'Gastrodin Hemihydrate', 'UNII-5YS9U2W3RQ', '5YS9U2W3RQ', '4-(Hydroxymethyl)phenyl beta-D-Glucopyranoside', 'beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl', '(-)-GASTRODIN', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol', 'CHEMBL274739', 'CHEBI:80828', '4-(Hydroxymethyl)phenyl-beta-D-glucopyranoside', 'Gastrodin,(S)', 'Gastrodin (Gastrodine)', 'GASTRODIN [MI]', '4-(beta-D-glucopyranosyloxy)benzyl alcohol', 'GASTRODIN [INCI]', '2H-pyran-3,4,5-triol', 'GASTRODIN [WHO-DD]', 'SCHEMBL1076037', 'Gastrodin, >=98% (HPLC)', 'DTXSID30978086', 'HMS3884L15', 'HY-N0115', 'BDBM50177403', 'MFCD00272169', 's2383', '(4-(hydroxymethyl)phenoxy)tetrahydro-', 'AKOS015951256', '4-|A-D-Glucopyranosyloxybenzyl alcohol', 'AC-8028', 'BCP9000710', 'CCG-267336', 'CS-7969', 'NCGC00346601-02', '1ST40094', 'AS-17473', 'Gastrodin, from Gastrodia alata, >=98%', '4-[beta-d-glucopyranosyloxy] benzyl alcohol', 'NS00124520', '4-(beta-D-GLUCOPYRANOSYL)-BENZYLALCOHOL', '4-(Hydroxymethyl)phenylbeta-D-Glucopyranoside', 'b-D-Glucopyranoside, 4-(hydroxymethyl)phenyl', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-', 'C16964', '4-(.BETA.-D-GLUCOPYRANOSYL)-BENZYLALCOHOL', 'A833810', 'Q-100720', 'Q5526833', '4-(.BETA.-D-GLUCOPYRANOSYLOXY)BENZYL ALCOHOL', 'beta-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL-', '.BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL', '.BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL-', '4-HYDROXYBENZYL ALCOHOL 4-O-beta-D-GLUCOPYRANOSIDE', '4-HYDROXYBENZYL ALCOHOL 4-O-.BETA.-D-GLUCOPYRANOSIDE', 'NCGC00346601-02_C13H18O7_beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)-tetrahydro-2H-pyran-3,4,5-triol', 'Gastrodin', 'Gastrodin', '62499-27-8']	286.105253	-2.1595199999999988	negative	mcebio	pluskal_mce_1D3_K18_id
LDEKQSIMHVQZJK-CAQYMETFSA-N	LDEKQSIMHVQZJK	CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	TENOFOVIR ALAFENAMIDE	['TENOFOVIR ALAFENAMIDE', '379270-37-8', 'GS-7340', 'GS 7340', 'UNII-EL9943AG5J', 'EL9943AG5J', 'GS-734003', '383365-04-6', 'CHEBI:90926', 'Vemlidy', 'L-Alanine, N-((S)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate', 'TAF', '(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate', 'GS7340', '1-METHYLETHYL N-((S)-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)PHENOXYPHOSPHINYL)-L-ALANINATE', 'propan-2-yl (2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate', 'J4414G3BUK', 'Tenofovir Alafenamide [USAN]', 'TFV Alafenamide', 'GS-7339', 'Tenofovir Alafenamide [USAN:INN]', 'L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester', 'N-((R)-(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-L-alanine 1-methylethyl ester', 'propan-2-yl N-((S)-((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)-L-alaninate', 'propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate', 'UNII-J4414G3BUK', 'SCHEMBL3107149', 'CHEMBL2107825', 'GS-7340 Tenofovir alafenamide', 'DTXSID50958941', 'EX-A610', 'GS-7340; Tenofovir alafenamide', 'Tenofovir alafenamide-d5 fumarate', 'LDEKQSIMHVQZJK-CAQYMETFSA-N', 'Tenofovir alafenamide (USAN/INN)', 'TENOFOVIR ALAFENAMIDE [MI]', 'TENOFOVIR ALAFENAMIDE [INN]', 'L-Alanine, N-((R)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'N-[(R)-[[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-L-alanine 1-Methylethyl Ester', 'MFCD23843796', 'AKOS016009341', 'TENOFOVIR ALAFENAMIDE [WHO-DD]', 'CCG-269506', 'CS-3366', 'DB09299', '1ST157798D5', 'NCGC00390564-03', 'NCGC00390564-04', 'AC-29893', 'AS-55942', 'GS-7340?', 'HY-15232', 'NS00073274', 'S7856', 'Tenofovir Alafenamide (Prodrug of tenofovir)', 'D10428', 'EN300-7398411', 'Q22075912', 'Sp-Tenofovir-phosphonamidate, phenyl, L-alanine isopropyl ester', '(S)-Isopropyl 2-((S)-(((R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)(phenoxy)phosphorylamino)propanoate', '9-[(r)-2-[[(s)-[[(s)-1-(isopropoxycarbonyl)ethyl]amino]phenoxyphosphinyl]methoxy]propyl]adenine', 'L-Alanine, Sp-N-[[[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethyl]oxy]methyl]phenoxyphosphinyl]-, isopropyl ester', 'isopropyl (2S)-2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-phenoxy-phosphoryl]amino]propanoate', 'TENOFOVIR ALAFENAMIDE', 'Tenofovir alafenamide', '379270-37-8']	476.193705	1.7014600000000006	both	mcebio	pluskal_mce_1D3_K18_id
OSFCMRGOZNQUSW-UHFFFAOYSA-N	OSFCMRGOZNQUSW	COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4c5[nH]c6c(OC)cccc6c(=O)c5ccc4)cc3)CCc2c1	COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4c5[nH]c6c(OC)cccc6c(=O)c5ccc4)cc3)CCc2c1	Elacridar	"['Elacridar', '143664-11-3', 'GF120918', 'Elacridar [INN]', 'GF-120918', 'GG918', 'Elacridar (GF120918)', 'N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide', 'GF 120918', 'CHEMBL396298', 'N-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide', 'MFCD00912604', 'N488540F94', 'N-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)-phenyl)-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide', 'N-[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-9,10-dihydro-5-methoxy-9-oxo-4-acridinecarboxamide', '4-Acridinecarboxamide, N-(4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-', 'N-(4-(2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-4-acridinecarboxamide', 'GG 918', 'UNII-N488540F94', 'BARIUMMETHACRYLATE', 'Elacridar; GF120918', 'ELACRIDAR [WHO-DD]', 'MLS006010053', 'N-(4-(2-(1,2,3,4-Tetrahydro-6,7-dimethoxy-2-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-4-acridine carboxamide', 'SCHEMBL536983', 'Elacridar, >=98% (HPLC)', 'DTXSID90162489', 'BCP05709', 'EX-A2228', 'BDBM50206310', 'GG-918', 'GW-918', 'GW0918', 's7772', 'AKOS016842744', 'AM84395', 'BCP9000638', 'CCG-270068', 'CS-1112', 'DB04881', 'NCGC00263219-01', 'NCGC00263219-08', 'AC-30265', 'AS-18773', 'GW120918', 'HY-50879', 'SMR002529556', 'GW-120918', 'E1371', 'FT-0667833', 'FT-0667834', 'NS00069563', 'J-007851', 'Q27095554', ""4'-(2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLYL)ETHYL)-5-METHOXY-9-OXO-4-ACRIDANCARBOXANILIDE"", '5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic acid {4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenyl}-amide', 'N-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-5-methoxy-9-oxo-9,10-dihydroacridine-2-carboxamide', 'N-4-[2-(1,2,3,4-Tetrahydro-6,7-dimethoxy-2-isoquinolinyl)ethyl]phenyl}-9,10-dihydro-5-methoxy-9-oxo-4-acridone carboxamide', 'R0Z', 'DB-015026', '143851-98-3', 'Elacridar  (hydrochloride)', 'Elacridar hydrochloride', 'Elacridar HCl', 'gf 120918a', 'Elacridar (hydrochloride)', 'Elacridar hydrochloride [USAN]', 'NX2BHH1A5B', 'GF-120918A', 'N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride', 'Elacridar hydrochloride (USAN)', ""4'-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolyl)ethyl)-5-methoxy-9-oxo-4-acridancarboxanilide monohydrochloride"", '4-Acridinecarboxamide, N-(4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-, monohydrochloride', 'N-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide hydrochloride', 'UNII-NX2BHH1A5B', 'Elacridarhydrochloride', 'C23H21N5O3.HCl', 'CHEMBL2074730', 'SCHEMBL15847793', 'AMY3307', 'DTXSID30932123', 'BCP14056', 'EX-A4193', 'HB1446', 'AKOS016005297', 'CS-1113', 'ELACRIDAR HYDROCHLORIDE [WHO-DD]', 'AC-30266', 'AS-80364', 'HY-50880', 'DB-015025', 'FT-0696337', 'D03968', 'A904081', 'Q27285088', '4-(3,4-DIMETHOXY-PHENYL)-3-OXO-BUTYRICACIDETHYLESTER', '1-{2-carbaMoyl-5-[2-(6,7-diMethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-5-Methoxy-9-oxo-9,10-dihydroacridine-4-carboxylic acid hydrochloride', '178436-75-4', '4-Acridinecarboxamide, N-(4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-, hydrochloride', '4-Acridinecarboxyamide, N-(4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-, monohydrochloride', '5-METHOXY-9-OXO-9,10-DIHYDRO-ACRIDINE-4-CARBOXYLIC ACID {4-[2-(6,7-DIMETHOXY-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-ETHYL]-PHENYL-AMIDE HCL', '7-(3,5-Dimethyl-4-isoxazolyl)-1,3-dihydroxy-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-2H-imidazo[4,5-c]quinolin-2-one hydrochloride', '9,10-Dihydro-5-methoxy-9-oxo-N-(4-(2-(1,2,3,4-tetrahydro-6,7-dimethoxy-2-isoquinolinyl)ethyl)phenyl)-4-acridinecarboxamide hydrochloride', 'N-[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-9,10-dihydro-5-methoxy-9-oxo-4-acridinecarboxamide hydrochloride', 'N-{4-[2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]phenyl}-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide--hydrogen chloride (1/1)', 'Elacridar', 'Elacridar  (hydrochloride)', '143851-98-3']"	563.242021	3.616570000000003	both	mcebio	pluskal_mce_1D3_K20_id
LGYDZXNSSLRFJS-IOQQVAQYSA-N	LGYDZXNSSLRFJS	CNC(C)C(=O)NC1CCCCC2CCC(C(=O)NC(c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc(C(NC(=O)C6CCC7CCCCC(NC(=O)C(C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O	CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O	SM-164	"['SM-164', '957135-43-2', 'SM164', 'G2VA4GC8KB', 'SM-164 (pharmaceutical)', 'UNII-G2VA4GC8KB', 'CHEMBL1774154', 'SM-164 [WHO-DD]', ""(3S,3'S,6S,6'S,10aS,10a'S)-N,N'-((1S,1'S)-((1,4-phenylenebis(butane-4,1-diyl))bis(1H-1,2,3-triazole-1,4-diyl))bis(phenylmethylene))bis(6-((S)-2-(methylamino)propanamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide)"", 'SM 164', ""Pyrrolo(1,2-a)azocine-3-carboxamide, N,N'-(1,4-phenylenebis(4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl((S)-phenylmethylene)))bis(decahydro-6-(((2S)-2-(methylamino)-1-oxopropyl)amino)-5-oxo-, (3S,3'S,6S,6'S,10aS,10'as)-"", ""Pyrrolo[1,2-a]azocine-3-carboxamide, N,N'-[1,4-phenylenebis[4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethylene]]]bis[decahydro-6-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-5-oxo-, (3S,3'S,6S,6'S,10aS,10'aS)-"", 'SCHEMBL9973411', 'SM 164 [WHO-DD]', 'CHEBI:192710', '(3S,6S,10aS)-N-[(S)-(1-{4-[4-(4-{4-[(S)-{[(3S,6S,10aS)-6-[(2S)-2-(methylamino)propanamido]-5-oxo-decahydropyrrolo[1,2-a]azocin-3-yl]formamido}(phenyl)methyl]-1H-1,2,3-triazol-1-yl}butyl)phenyl]butyl}-1H-1,2,3-triazol-4-yl)(phenyl)methyl]-6-[(2S)-2-(methyl', 'EX-A1941', 'BDBM50343522', 's7089', 'AKOS030527040', 'NCGC00263236-01', 'AC-35485', 'HY-15989', 'MS-31985', '(3S,6S,10aS)-6-{[(2S)-2-(methylamino)propanoyl]amino}-N-[(S)-(1-{4-[4-(4-{4-[(S)-({[(3S,6S,10aS)-6-{[(2S)-2-(methylamino)propanoyl]amino}-5-oxodecahydropyrrolo[1,2-a]azocin-3-yl]carbonyl}amino)(phenyl)methyl]-1H-1,2,3-triazol-1-yl}butyl)phenyl]butyl}-1H-1,2,3-triazol-4-yl)(phenyl)methyl]-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide', ""(S,3S,3''S,6S,6''S,10aS,10a''S)-N,N''-((1S,1''S)-(1,1''-(4,4''-(1,4-phenylene)bis(butane-4,1-diyl))bis(1H-1,2,3-triazole-4,1-diyl))bis(phenylmethylene))bis(6-((S)-2-(methylamino)propanamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide)"", 'SM-164', 'SM-164', '957135-43-2']"	1120.669826	5.050940000000011	negative	mcebio	pluskal_mce_1D3_K20_id
VJKZUTFFMNSTTD-UHFFFAOYSA-N	VJKZUTFFMNSTTD	O=C1c2ccccc2C(=O)c2c1nc(-c1ccco1)s2	O=C1c2ccccc2C(=O)c2c1nc(-c1ccco1)s2	INO5042	['INO5042', '14782-19-5', '2-(Furan-2-yl)benzo[f][1,3]benzothiazole-4,9-dione', '4,9-dihydro-4,9-dioxo-2-(furan-2-yl)naphtho[2,3-d]thiazole', 'SCHEMBL7816639', 'VJKZUTFFMNSTTD-UHFFFAOYSA-N', 'HY-U00094', 'AKOS040733452', 'CS-7129', 'MS-23994', 'G16135', 'INO-5042', 'INO5042', 'INO5042', '14782-19-5']	281.014664	2.5796400000000004	missing	mcebio	pluskal_mce_1D3_K20_id
BXYDVWIAGDJBEC-UHFFFAOYSA-N	BXYDVWIAGDJBEC	CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12	CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12	bmh-21	['bmh-21', '896705-16-1', 'N-(2-(Dimethylamino)ethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide', 'BMH 21', 'BMH21', 'N-[2-(dimethylamino)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide', 'CHEMBL3289398', 'N-[2-(DIMETHYLAMINO)ETHYL]-12-OXO-5,13-DIAZATETRACENE-4-CARBOXAMIDE', 'SCHEMBL13248367', 'DTXSID10393157', 'EX-A527', 'BCP13273', 'BDBM50019324', 'MFCD27225377', 'NSC751342', 's7718', 'AKOS005021577', 'CCG-268163', 'CS-3557', 'NSC-751342', 'NCGC00386424-05', 'AC-33064', 'AS-55835', 'BMH-21, >=98% (HPLC)', 'DA-40741', 'HY-12484', 'EU-0061988', 'A861102', 'SR-01000143622', 'SR-01000143622-1', '12H-Benzo[g]pyrido[2, N-[2(dimethylamino)ethyl]-12-oxo', 'N-[2-(dimethylamino)ethyl]-12-oxo-12H-5,13-diazatetracene-4-carboxamide', 'N-[2-(dimethylamino)ethyl]-12-oxo-12h-benzo [g]pyrido [2,1-b]quinazoline-4-carboxamide', 'N-(2-(dimethylamino)ethyl)-12-oxo-11a,12-dihydro-5aH-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide', 'FT-0700400', 'A14335', 'bmh-21', 'BMH-21', '896705-16-1']	360.158626	2.06643	positive	mcebio	pluskal_mce_1D3_K20_id
HSHGZXNAXBPPDL-HZGVNTEJSA-N	HSHGZXNAXBPPDL	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	7-Aminocephalosporanic acid	['7-Aminocephalosporanic acid', '957-68-6', '7-ACA', '7-Aminocephalosporinic acid', '7-ACS', '(7R)-7-aminocephalosporanic acid', '7beta-Aminocephalosporanic acid', 'Cephalosporanic acid, 7-amino', 'CHEBI:2255', '(6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-amino cephalosporanic acid', '(7R)-7-Aminocephalosporanate', '(6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXSID9045342', '9XI67897RG', 'MFCD00005177', 'DTXCID7025342', '3-(ACETOXYMETHYL)-7-AMINOCEPHEM-4-CARBOXYLIC ACID', '(6R,7R)-3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (7-ACA)', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R,7R)-', 'CHEMBL1615585', 'UNII-9XI67897RG', 'NCGC00016552-01', '(6R,7R)-3-((ACETYLOXY)METHYL)-7-AMINO-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-((ACETYLOXY)METHYL)-7-AMINO-8-OXO-, (6R,7R)-', 'CAS-957-68-6', 'Prestwick_714', '7?-AMINOCEPHALOSPORANIC ACID', 'EINECS 213-485-0', '(6R)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Prestwick0_000424', 'Prestwick1_000424', 'Prestwick2_000424', 'Prestwick3_000424', 'Epitope ID:120362', '7-Aminocephalosporanic-acid', 'EC 213-485-0', 'SCHEMBL78638', 'BSPBio_000408', 'Aminocephalosporanic acid, 7-', 'SPBio_002347', 'BPBio1_000450', '7beta-amino-cephalosporanic acid', '7-Aminocephalosporanic Acid,(S)', '7-Aminocephalosporanic acid, 98%', 'HMS1569E10', 'HMS2096E10', 'HMS3713E10', '(7R)-7-amino-cephalosporanic acid', 'AMY24080', 'BCP22888', 'HY-B1434', '7-AMINO-CEPHALOSPORANIC ACID', 'Tox21_110490', 's2530', 'AKOS015951379', 'Tox21_110490_1', 'CCG-220424', 'CS-4823', 'SMP2_000203', '7-AMINOCEPHALOSPORANIC ACID [MI]', '7.BETA.-AMINOCEPHALOSPORANIC ACID', 'NCGC00179570-01', 'NCGC00179570-03', 'NCGC00263474-01', 'AC-24181', 'AS-15727', 'CEFTRIAXONE SODIUM IMPURITY E [IP]', '(6R,7R)-3-(acetoxymethyl)-7-amino-8-', '7-AMINOCEPHALOSPORANIC ACID [WHO-DD]', 'NS00001376', 'oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-', 'A-5300', 'C07756', 'EN300-130700', 'CEFAZOLIN SODIUM IMPURITY H [EP IMPURITY]', 'CEFOPERAZONE SODIUM IMPURITY E [EP IMPURITY]', 'Q4642864', 'BRD-K65377893-001-01-7', '3-Acetoxymethyl-7beta-aminoceph-3-em-4-carboxylic acid', '7beta-amino-3-acetoxymethyl-3-cephem-4-carboxylic acid', 'Z1633053940', '7.BETA.-AMINO-3-ACETOXYMETHYLCEPHEMCARBOXYLIC ACID', '(6R,7R)-3-acetoxymethyl-7-aminoceph-3-em-4-carboxylic acid', '3-ACETOXYMETHYL-7.BETA.-AMINOCEPH-3-EM-4-CARBOXYLIC ACID', '3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid', '7-Aminocephalosporanic acid, Antibiotic for Culture Media Use Only', '3-Acetoxymethylen-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-7-amino-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '178036-40-3', '4KR', 'rel-(6R,7R)-3-(Acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-Aminophelosporanic acid', '7-Aminocephalosporanic acid', '7-Aminophelosporanic acid', '957-68-6']	272.046692	-0.8693999999999988	missing	mcebio	pluskal_mce_1D3_K20_id
RFHSWNJYHRAOMP-UHFFFAOYSA-N	RFHSWNJYHRAOMP	CC(C)c1ccc(-c2cn3nc(N4CCC(CN5CCN(C)CC5)CC4)sc3n2)cc1	CC(C)c1ccc(-c2cn3nc(N4CCC(CN5CCN(C)CC5)CC4)sc3n2)cc1	1241537-79-0	['1241537-79-0', 'E260', '6-(4-isopropylphenyl)-2-(4-((4-methylpiperazin-1-yl)methyl)piperidin-1-yl)imidazo[2,1-b][1,3,4]thiadiazole', 'Fer/FerT inhibitor E260', 'C24H34N6S', '2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole', '1-({1-[6-(4-isopropylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl}methyl)-4-methylpiperazine', 'Fer and FerT inhibitor', 'SCHEMBL14777537', 'BCP32880', 'MFCD31657143', 'AKOS037515614', 'BS-14701', 'Fer/FerT inhibitor E260;E-260;E 260', 'HY-112097', 'CS-0043342', 'N17054', '1241537-79-0', 'E260', '1241537-79-0']	438.256566	3.0154500000000013	positive	mcebio	pluskal_mce_1D3_K20_id
MUVGVMUWMAGNSY-KAXDATADSA-N	MUVGVMUWMAGNSY	C=CC1CN2CCC3(C(=O)Nc4ccccc43)C2CC1C(=COC)C(=O)OC	C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	Corynoxeine	"['Corynoxeine', '630-94-4', 'UNII-27KIC0Q2VA', '27KIC0Q2VA', 'CORYNOXEIN', ""methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate"", 'Corynoxan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-2-oxo-, methyl ester, (7beta,16E,20alpha)-', 'delta18-RHYNCOPHYLLINE', 'delta18-RHYNCHOPHYLLINE', 'CHEMBL481358', 'SCHEMBL23259426', '.DELTA.18-RHYNCOPHYLLINE', '.DELTA.18-RHYNCHOPHYLLINE', 'CHEBI:228858', 'DTXSID001318311', 'HY-N0590', 's9306', 'AKOS016010994', 'CCG-268431', 'CS-3803', 'AC-34615', 'AS-76851', '1ST159054', 'Q27254211', 'methyl (7beta,16E,20alpha)-17-methoxy-2-oxocorynoxa-16,18-dien-16-carboxylate', 'CORYNOXAN-16-CARBOXYLIC ACID, 16,17,18,19-TETRADEHYDRO-17-METHOXY-2-OXO-, METHYL ESTER, (7.BETA.,16E,20.ALPHA.)-', ""SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHENYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (.ALPHA.E,1'R,6'R,7'S,8'AS)-"", ""SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHENYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-alpha-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (alphaE,1'R,6'R,7'S,8'AS)-"", '51014-29-0', 'MFCD20527288', 'A14659', 'Corynoxeine', 'Corynoxeine', '630-94-4']"	382.189257	2.04088	positive	mcebio	pluskal_mce_1D3_K20_id
PNEZKPARQSZCID-UHFFFAOYSA-N	PNEZKPARQSZCID	N=c1cc2oc3c(ccc(N)c3)nc-2c2ccccc12	N=c1cc2oc3c(ccc(N)c3)nc-2c2ccccc12	9-amino-5-imino-5h-benzo[a]phenoxazine	['9-amino-5-imino-5h-benzo[a]phenoxazine', '10510-54-0', 'cresyl Violet (acetate)', 'Cresyl violet acetate', '5,9-Diaminobenzo[a]phenoxazin-7-ium acetate', '(9-aminobenzo[a]phenoxazin-5-ylidene)azanium;acetate', 'Benzo[a]phenoxazin-7-ium, 5,9-diamino-, acetate', 'EINECS 234-043-3', 'Certified Organic Allspice', 'SCHEMBL313911', 'SCHEMBL1502499', 'Certified Organic Allspice Powder', 'DTXSID90909331', 'Certified Organic Allspice - Ground', 'MFCD00013151', 'AKOS015888871', 'CS-7772', 'NSC 752338', 'MS-24748', '3,7-Diaminobenzo(b)phenoxazinylium acetate', 'HY-101888', 'FT-0624094', 'Cresyl Fast Violet and 9-Amino-5-imino-5H-benzo[a]phenoxazine acetate salt', '9-amino-5-imino-5h-benzo[a]phenoxazine', 'cresyl Violet (acetate)', '10510-54-0']	261.090212	2.4298900000000003	positive	mcebio	pluskal_mce_1D3_K20_id
DVBJNSKWHSGTDK-BJMVGYQFSA-N	DVBJNSKWHSGTDK	COc1c(OCC(=O)O)ccc(C=C2SC(=S)NC2=O)c1	COc1c(OCC(=O)O)ccc(/C=C2/SC(=S)NC2=O)c1	IMR-1A	['IMR-1A', '331862-41-0', '(E)-2-(2-Methoxy-4-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid', '2-(2-Methoxy-4-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid', '{2-methoxy-4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]phenoxy}acetic acid', 'IMR-1A?', 'STK224834', 'AKOS000321935', 'AKOS003661303', 'CS-5752', 'HY-100431A', 'AS-79893', 'S0225', 'A913119', '2-(2-Methoxy-4-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)aceticacid', '2-{2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy}acetic acid', '2015213-30-4', 'MFCD04083080', 'IMR-1A', 'IMR-1A', '331862-41-0']	325.007864	0.6678699999999999	negative	mcebio	pluskal_mce_1D3_K20_id
KKTZALUTXUZPSN-UHFFFAOYSA-N	KKTZALUTXUZPSN	O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12	O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12	154447-35-5	['154447-35-5', 'NU7026', 'NU 7026', 'DNA-PK Inhibitor II', '2-(Morpholin-4-yl)-benzo[h]chromen-4-one', 'NU-7026', '2-morpholino-4H-benzo[h]chromen-4-one', 'LY-293646', '2-(4-morpholinyl)-4H-naphtho[1,2-b]pyran-4-one', 'LY293646', '2-(morpholin-4-yl)benzo[h]chromen-4-one', 'DJ7RQT66H6', 'CHEMBL104468', 'MFCD06798345', '2-(morpholin-4-yl)benzo(h)chromen-4-one', '2-morpholin-4-ylbenzo[h]chromen-4-one', '2-MORPHOLINO-4H-BENZO(H)CHROMEN-4-ONE', '2-(4-Morpholinyl)-4H-naphthol[1,2-b]pyran-4-one', '2-(4-MORPHOLINYL)-4H-NAPHTHO(1,2-B)PYRAN-4-ONE', 'UNII-DJ7RQT66H6', 'SCHEMBL610237', 'GTPL5959', 'CHEBI:92165', 'DTXSID10432010', '2-morpholinobenzo[h]chromen-4-one', 'HMS3229C11', 'HMS3411M22', 'HMS3673C05', 'HMS3675M22', 'HMS3742M17', 'BCP04736', 'EX-A1100', 'BDBM50098126', 'HSCI1_000223', 's2893', 'AKOS015994580', 'BCP9001001', 'CCG-206743', 'CS-1532', 'ES-0046', 'NCGC00165840-01', 'NCGC00165840-04', 'NCGC00165840-11', '2-Morpholin-4-yl-benzo[h]chromen-4-one', 'AC-32827', 'DA-43999', 'HY-15719', 'BCP0726000029', 'NU7026, >=98% (HPLC), solid', 'LY 293646', '2-(morpholin-4-yl)-4H-benzo[h]chromen-4-one', 'DNA-PK Inhibitor II - CAS 154447-35-5', 'CU-00000000014-1', 'J-506082', 'BRD-K09537769-001-01-6', 'BRD-K09537769-001-02-4', 'Q27088097', '2-(4-Morpholinyl)-4H-naphtho[1,2-b]pyran-4-one, NU7026', '4H-NAPHTHO(1,2-B)PYRAN-4-ONE, 2-(4-MORPHOLINYL)-', 'FT-0701904', 'EC-000.2421', '154447-35-5', 'NU 7026', '154447-35-5']	281.105193	2.44524	positive	mcebio	pluskal_mce_1D3_K20_id
XLCNVWUKICLURR-UHFFFAOYSA-N	XLCNVWUKICLURR	c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1	c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1	Artefenomel	"['Artefenomel', '1029939-86-3', 'Artefenomel [INN]', 'OZ439', 'OZ-439', 'RIK029813G', 'OZ439 cpd', 'UNII-RIK029813G', 'OZ 439', '1029939-86-3 (free base)', ""4-(2-(4-(dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-yl)phenoxy)ethyl)morpholine"", ""cis-Adamantane-2-spiro-3'-8'-(4'-(2'-(4'-morpholinyl)ethoxy)phenyl)-1',2,'4'-trioxaspiro(4.5)decane"", ""4-[2-(4-cis-dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.13,7]decan]-4-ylphenoxy)ethyl]-morpholine"", ""cis-4-[2-[4-(Dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decan]-4-yl)phenoxy]ethyl]morpholine methanesulfonate;cis-4-[2-[4-(Dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decan]-4-yl)phenoxy]ethyl]morpholine methanesulfonate"", ""Morpholine, 4-(2-(4-cis-dispiro(cyclohexane-1,3'-(1,2,4)trioxolane-5',2''-tricyclo(3.3.1.1(sup 3,7))decan)-4-ylphenoxy)ethyl)-"", 'ARTEFENOMEL [WHO-DD]', 'GTPL9971', 'CHEMBL1828820', 'CHEMBL2322983', 'CHEMBL4061580', 'SCHEMBL12137235', 'SCHEMBL17971403', 'AKOS040732470', 'DB11809', 'SB19148', 'HY-16762', 'MS-28689', 'CS-0012378', 'NS00072854', 'Q27288132', ""4-(2-(4-(CIS-DISPIRO(ADAMANTANE-2,3'-(1,2,4)TRIOXOLANE-5',1''-CYCLOHEXANE)-4''-YL)PHENOXY)ETHYL)MORPHOLINE"", ""4-{2-{4-(cis-dispiro[adamantane-2,3'-[1,2,4]trioxolane- 5',1''-cyclohexane]-4''-yl)phenoxy]ethyl}morpholine"", ""MORPHOLINE, 4-(2-(4-CIS-DISPIRO(CYCLOHEXANE-1,3'-(1,2,4)TRIOXOLANE-5',2''-TRICYCLO(3.3.1.13,7)DECAN)-4-YLPHENOXY)ETHYL)-"", 'Artefenomel', 'Artefenomel', '1029939-86-3']"	469.282823	4.365180000000004	positive	mcebio	pluskal_mce_1D3_K21_id
PETCZXAONWLUFT-UHFFFAOYSA-N	PETCZXAONWLUFT	Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C	Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C	RIPK3-IN-1	['RIPK3-IN-1', '2361139-70-8', 'RIPK3 inhibitor 18', 'CHEMBL4551490', 'SCHEMBL25410567', 'GTPL10389', 'GLXC-26337', 'BDBM50511312', 'MS-29513', 'N-{4-[(2-cyclopropaneamidopyridin-4-yl)oxy]-2,3-dimethylphenyl}-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', 'HY-131064', 'CS-0127997', 'G17197', 'N-(4-((2-(Cyclopropanecarboxamido)pyridin-4-yl)oxy)-2,3-dimethylphenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', 'N-[4-[2-(cyclopropanecarbonylamino)pyridin-4-yl]oxy-2,3-dimethylphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide', 'RIPK3-IN-1', 'RIPK3-IN-1', '2361139-70-8']	512.185984	4.241250000000004	positive	mcebio	pluskal_mce_1D3_K21_id
KIKOYRNAERIVSJ-UHFFFAOYSA-N	KIKOYRNAERIVSJ	CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)CC1	CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)CC1	1421227-52-2	['1421227-52-2', 'WS3', 'N-(6-(4-(3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide', 'N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)amino]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide', 'Cyclopropanecarboxamide, N-[6-[4-[[[[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-4-pyrimidinyl]-', 'N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide', 'N-[6-[4-[[[[4-[(4-Methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-amino]carbonyl]amino]phenoxy]-4-pyrimidinyl]-cyclopropanecarboxamide', 'CHEMBL5202448', 'SCHEMBL21939208', 'KIKOYRNAERIVSJ-UHFFFAOYSA-N', 'BCP10968', 'EX-A2181', 'MFCD26142950', 's7441', 'AKOS026750330', 'CCG-270090', 'CS-3448', 'NCGC00347958-01', 'NCGC00347958-08', 'AC-33127', 'AS-16409', 'Cyclopropanecarboxamide, N-[6-[4-[[[[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]am', 'DA-45013', 'HY-12462', 'FT-0743345', '1421227-52-2', 'WS3', '1421227-52-2']	569.236222	2.8515300000000003	both	mcebio	pluskal_mce_1D3_K21_id
ZDWVWKDAWBGPDN-UHFFFAOYSA-O	ZDWVWKDAWBGPDN	CC[N+](C)(CC)CCC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1	CC[N+](C)(CC)CCC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1	PROPIDIUM	['PROPIDIUM', '36015-30-2', 'CHEBI:51246', 'Phenanthridinium, 3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenyl-', '3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium', 'CHEMBL332935', '74NX23J96Y', '3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM', '3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium', 'CHEMBL345124', 'Diiodide, Propidium', 'propidium-iodide', 'Propidium Iodide, 2', 'PROPIDIUM ION', 'PROPIDIUM CATION', 'Prestwick0_000792', 'Prestwick1_000792', 'Prestwick2_000792', 'Prestwick3_000792', 'CBiol_001968', 'SCHEMBL55279', 'BSPBio_000924', 'BSPBio_001038', 'KBioGR_000378', 'KBioSS_000378', 'UNII-74NX23J96Y', 'SPBio_002863', 'BPBio1_001018', 'BDBM31904', 'KBio2_000378', 'KBio2_002946', 'KBio2_005514', 'KBio3_000735', 'KBio3_000736', 'DTXSID20189583', 'Bio1_000254', 'Bio1_000743', 'Bio1_001232', 'Bio2_000359', 'Bio2_000839', 'HMS1362D19', 'HMS1792D19', 'HMS1990D19', 'BDBM50599195', 'DB02166', 'IDI1_002114', 'NCGC00016793-01', 'NCGC00016793-02', 'NCGC00163475-01', 'CAS-25535-16-4', 'J-100236', 'Q27093226', '3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium', '3,8-Diamino-5-(3-(diethyl(methyl)ammonio)propyl)-6-phenylphenanthridin-5-ium', '25524-16-4', 'Propidium (iodide)', 'propidium iodide', '25535-16-4', 'Propidium diiodide', '3,8-Diamino-5-(3-(diethyl(methyl)ammonio)propyl)-6-phenylphenanthridin-5-ium iodide', 'Propidiumiodide', 'Propidium Iodine', 'CHEBI:51240', '3,8-Diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium diiodide', '3,8-Diamino-5-[3-(diethylmethylammonio)propyl]-6-phenylphenanthridinium diiodide', 'C27H34I2N4', 'TP416O228T', '3,8-Diamino-5-(3-diethylaminopropyl)-6-phenylphenanthridinium iodide methiodide', '3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium diiodide', '3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide', 'NSC-169541', 'EINECS 247-081-0', 'NSC 169541', 'UNII-TP416O228T', 'SR-01000841195', 'MFCD00011921', 'Prestwick_1017', 'Phenanthridinium, 3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenyl-, diiodide', 'SCHEMBL14996', 'DTXSID20894084', 'HMS1570O06', 'HMS2097O06', 'HMS3403D19', 'HMS3714O06', 'BCP29152', 'HY-D0815', 'BDBM50235326', 'HB0820', 'HB0821', '2,7-Diamino-9-phenyl-10 (diethylaminopropyl)-phenanthridium iodide methiodide', 'AKOS015904636', 'CCG-220792', 'CS-7538', 'LS-15196', 'Propidium Iodide - CAS 25535-16-4', 'FT-0674066', 'SR-01000841195-2', 'Propidium Iodide Staining Solution (1mg/ml) in water', '3,8-Diamino-5-(3-(diethyl(methyl)ammonio)propyl)-6-phenylphenanthridin-5-iumiodide', '3,8-diamino-5-(3-(diethyl(methyl)ammonio)propyl)-6-phenylphenanthridinium iodide', '3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium diiodide', '3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;iodide', '2,7-Diamino-9-phenyl-10 (diethylaminopropyl)-phenanthridium iodide methiodide aqueous solution', 'PHENANTHRIDINIUM, 3,8-DIAMINO-5-(3-(DIETHYLMETHYLAMMONIO)PROPYL)-6-PHENYL-, IODIDE (1:2)', 'Propidium Iodine and 3,8-Diamino-5-[3-(diethylmethylammonio)propyl]-6-phenylphenanthridinium diiodide', 'PROPIDIUM', 'Propidium (iodide)', '25524-16-4']	414.27725	2.9903200000000014	missing	mcebio	pluskal_mce_1D3_K21_id
KFHMLBXBRCITHF-UHFFFAOYSA-N	KFHMLBXBRCITHF	CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1	CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1	171179-06-9	['171179-06-9', 'PD158780', 'pd 158780', 'N4-(3-bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine', 'PD-158780', '4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine', 'N4-(3-Bromophenyl)-N6-methyl-pyrido[3,4-d]pyrimidine-4,6-diamine', 'CHEMBL53753', '4-(3-bromoanilino)-6-methylaminopyrido[3,4-d]pyrimidine', '4-[(3-bromophenyl)amino]-6-(methylamino)pyrido[3,4-d]pyrimidine', 'AC1L1IRV', 'C14H12BrN5', 'N4-(3-Bromophenyl)-N6-methylpyrido(3,4-d)pyrimidine-4,6-diamine', 'KFHMLBXBRCITHF-UHFFFAOYSA-N', '4-[(3-Bromophenyl)amino]-6-(methylamino)-pyrido[3,4-d]pyridimine', 'Pyrido[3,4-d]pyrimidine-4,6-diamine, N4-(3-bromophenyl)-N6-methyl-', 'BDBM3603', 'GTPL6015', 'SCHEMBL1262166', 'CHEBI:92843', 'KFHMLBXBRCITHF-UHFFFAOYSA-', 'DTXSID20274443', 'HMS3229I03', 'HMS3269F15', 'HMS3677L03', 'BCP07290', 'MFCD00942160', 'AKOS024457199', 'CCG-206769', 'CS-3483', 'NCGC00167795-01', 'NCGC00167795-06', 'AS-55979', 'HY-18609', 'P2567', 'C73291', 'PD158780, >=98% (HPLC)', 'A854064', 'J-010695', 'BRD-K48735772-001-01-4', 'Q27088268', '4-(3-bromoanilino)-6-(methylamino)pyrido[3,4-d]pyrimidine', 'PD 158780 - CAS 171179-06-9', 'N4-((3-bromophenyl)amino)-6-(methylamino)pyrido(3,4-d)pyrimidine', 'N(4)-(3-bromophenyl)-N(6)-methylpyrido[3,4-d]pyrimidine-4,6-diamine', 'InChI=1/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)', 'PD158780;N4-(3-Bromophenyl)-N6-methyl-pyrido[3,4-d]pyrimidine-4,6-diamine', 'EC-000.2426', '171179-06-9', 'PD158780', '171179-06-9']	329.027607	2.00235	both	mcebio	pluskal_mce_1D3_K21_id
QESQGTFWEQMCMH-UHFFFAOYSA-N	QESQGTFWEQMCMH	O=C(CSc1nc2c(SCC2)c(=O)n1-c1ccccc1)Nc1ncc(-c2ccccc2)cc1	O=C(CSc1nc2c(SCC2)c(=O)n1-c1ccccc1)Nc1ncc(-c2ccccc2)cc1	IWP-L6	['IWP-L6', '1427782-89-5', 'IWP L6', 'Porcn Inhibitor III', '2-((4-Oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-phenylpyridin-2-yl)acetamide', 'CHEMBL2323231', '2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-phenylpyridin-2-yl)acetamide', '2-({4-oxo-3-phenyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)-N-(5-phenylpyridin-2-yl)acetamide', 'N-(5-phenyl-2-pyridinyl)-2-[(3,4,6,7-tetrahydro-4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)thio]-acetamide', 'C25H20N4O2S2', 'IWP-L6?', 'SCHEMBL16250224', 'EX-A754', 'QESQGTFWEQMCMH-UHFFFAOYSA-N', 'HMS3653I10', 'BCP08956', 'CHC78289', 'BDBM50428008', 'HB3134', 's7301', 'AKOS024458454', 'CCG-269466', 'SB19438', 'NCGC00379245-06', 'AC-33056', 'AS-55860', 'DA-33457', 'HY-15825', 'SW219907-1', 'A885102', 'J-690171', '2-({4-OXO-3-PHENYL-6H,7H-THIENO[3,2-D]PYRIMIDIN-2-YL}SULFANYL)-N-(5-PHENYLPYRIDIN-2-YL)ACETAMIDE', '2-(4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-ylthio)-N-(5-phenylpyridin-2-yl)acetamide', '2-[(4-Oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyriMidin-2-yl) sulfanyl]-N-(5-phenyl-2-pyridinyl)acetaMide', 'N-(5-Phenyl-2-pyridinyl)-2-[(3,4,6, 7-tetrahydro-4-oxo-3-phenylthieno[3,2-d]pyrimidin- 2-yl)thio]acetamide', 'Porcn?Inhibitor?III', 'FT-0700199', 'N-(5-Phenyl-2-pyridinyl)-2-[(3,4,6,7-tetrahydro-4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)thio]acetamide', 'N-(5-Phenyl-2-pyridinyl)-2-[(3-phenyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidine-2-yl)thio]acetamide', 'IWP-L6', 'IWP L6', '1427782-89-5']	472.102768	4.352020000000003	positive	mcebio	pluskal_mce_1D3_K21_id
QGPKADBNRMWEQR-UHFFFAOYSA-N	QGPKADBNRMWEQR	NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	CLINAFLOXACIN	['CLINAFLOXACIN', '105956-97-6', '7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Clinafloxacin [INN]', 'C17H17ClFN3O3', 'CI-960', '7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid', 'AM-1091', '8N86XTF9QD', 'Clinafloxacin (hydrochloride)', '7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'AM-1091;CI-960;PD 127391', 'AM 1091 (hydrochloride); CI 960 (hydrochloride);PD127391 (hydrochloride)', '7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid', 'UNII-8N86XTF9QD', 'PD 127321', 'AM 1091', 'PD 127391', 'PD-127391', 'CLINAFLOXACIN [MI]', 'Bay-v-3545', 'SCHEMBL33959', '3-Quinolinecarboxylic acid, 7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-', 'MLS000778572', 'Clinafloxacin (PD127391)', 'CLINAFLOXACIN [WHO-DD]', 'CHEMBL278255', 'CHEBI:94459', 'GTPL10793', 'DTXSID80869455', 'QGPKADBNRMWEQR-UHFFFAOYSA-N', 'HMS2090O15', 'HMS2770F24', 'HMS3714J19', 'AMY28813', 'BCP21182', 'HY-B0536', 'RKL10079', 'AM1091', 'BDBM50474311', 'MFCD00865120', 's4006', 'AKOS005622667', 'CCG-220849', 'DB14025', 'NCGC00246499-01', 'AC-32467', 'SMR000415366', 'VS-02785', 'PD-127321', 'FT-0602938', 'NS00011860', 'AB00647129-10', 'AB00647129_11', 'AB00647129_13', 'AB00647129_14', 'A801341', 'A801342', 'Clinafloxacin, VETRANAL(TM), analytical standard', 'SR-01000765993', 'J-001508', 'Q3680752', 'SR-01000765993-2', 'BRD-A93964801-003-01-7', '7-(3-azaniumylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate', '(+/-)-7-(3-AMINO-1-PYRROLIDINYL)-8-CHLORO-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-3-QUINOLINECARBOXYLIC ACID', '3-QUINOLINECARBOXYLIC ACID, 7-(3-AMINO-1-PYRROLIDINYL)-8-CHLORO-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-, (+/-)-', '7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-8-chloro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, monohydrochloride', '7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-8-chloro-1,4-dihydro-4-oxo-3-quinolinecarboxylicacid', '7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', '7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid', '7-(3-Amino-pyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic  acid', '7-(3-Amino-pyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', '7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid;Clinafloxacin', '7-(3-azanylpyrrolidin-1-yl)-8-chloranyl-1-cyclopropyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid', 'Clinafloxacin CI96 AM1091', 'BBL010979', 'STK802100', 'PD127391', 'DB-040667', 'CLINAFLOXACIN', 'Clinafloxacin', '105956-97-6']	365.094247	2.4006500000000006	positive	mcebio	pluskal_mce_1D3_K21_id
LBPNOEAFWYTTEB-UHFFFAOYSA-N	LBPNOEAFWYTTEB	CCn1c2ccccc2c2c1ccc(CNC)c2	CCn1c2ccccc2c2c1ccc(CNC)c2	880813-36-5	['880813-36-5', 'PhiKan 083', '1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine', 'PhiKan-083 Hydrochloride', '1-(9-ethylcarbazol-3-yl)-N-methylmethanamine', '[(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine', 'CHEMBL1235116', 'phikan083', '9-Ethyl-N-methyl-carbazole-3-methanamine', '[(9-ethylcarbazol-3-yl)methyl](methyl)amine', 'SCHEMBL20181195', 'BDBM50403665', 'STK511393', 'AKOS000284549', 'DB08363', 'NCGC00379107-01', 'NCGC00379107-02', 'MS-23391', 'HY-108637', 'CS-0029368', 'NS00069556', 'EN300-43214', 'G13384', 'A934180', 'Q27097578', 'P83', 'PhiKan-083', '1050480-30-2', 'PhiKan 083 hydrochloride', '1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine hydrochloride', '1-(9-ethylcarbazol-3-yl)-N-methylmethanamine;hydrochloride', '9-Ethyl-N-methyl-9H-carbazole-3-methanamine hydrochloride', 'SCHEMBL19717434', 'AKOS024458095', 'HY-108637A', 'MS-23908', 'PhiKan083 hydrochloride, >=98% (HPLC)', 'CS-0039394', 'EN300-14607', 'Z104377978', '[(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine hydrochloride', '880813-36-5', 'PhiKan 083 hydrochloride', '1050480-30-2']	238.146999	2.622250000000001	missing	mcebio	pluskal_mce_1D3_K21_id
OSFCMRGOZNQUSW-UHFFFAOYSA-N	OSFCMRGOZNQUSW	COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4c5[nH]c6c(OC)cccc6c(=O)c5ccc4)cc3)CCc2c1	COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4c5[nH]c6c(OC)cccc6c(=O)c5ccc4)cc3)CCc2c1	Elacridar	"['Elacridar', '143664-11-3', 'GF120918', 'Elacridar [INN]', 'GF-120918', 'GG918', 'Elacridar (GF120918)', 'N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide', 'GF 120918', 'CHEMBL396298', 'N-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide', 'MFCD00912604', 'N488540F94', 'N-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)-phenyl)-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide', 'N-[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-9,10-dihydro-5-methoxy-9-oxo-4-acridinecarboxamide', '4-Acridinecarboxamide, N-(4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-', 'N-(4-(2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-4-acridinecarboxamide', 'GG 918', 'UNII-N488540F94', 'BARIUMMETHACRYLATE', 'Elacridar; GF120918', 'ELACRIDAR [WHO-DD]', 'MLS006010053', 'N-(4-(2-(1,2,3,4-Tetrahydro-6,7-dimethoxy-2-isoquinolinyl)ethyl)phenyl)-9,10-dihydro-5-methoxy-9-oxo-4-acridine carboxamide', 'SCHEMBL536983', 'Elacridar, >=98% (HPLC)', 'DTXSID90162489', 'BCP05709', 'EX-A2228', 'BDBM50206310', 'GG-918', 'GW-918', 'GW0918', 's7772', 'AKOS016842744', 'AM84395', 'BCP9000638', 'CCG-270068', 'CS-1112', 'DB04881', 'NCGC00263219-01', 'NCGC00263219-08', 'AC-30265', 'AS-18773', 'GW120918', 'HY-50879', 'SMR002529556', 'GW-120918', 'E1371', 'FT-0667833', 'FT-0667834', 'NS00069563', 'J-007851', 'Q27095554', ""4'-(2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLYL)ETHYL)-5-METHOXY-9-OXO-4-ACRIDANCARBOXANILIDE"", '5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic acid {4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenyl}-amide', 'N-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-5-methoxy-9-oxo-9,10-dihydroacridine-2-carboxamide', 'N-4-[2-(1,2,3,4-Tetrahydro-6,7-dimethoxy-2-isoquinolinyl)ethyl]phenyl}-9,10-dihydro-5-methoxy-9-oxo-4-acridone carboxamide', 'R0Z', 'DB-015026', 'Elacridar  (hydrochloride)', 'Elacridar', 'Elacridar  (hydrochloride)', '143664-11-3']"	563.242021	3.616570000000003	both	mcebio	pluskal_mce_1D3_K21_id
XCSUEITWRRFFMN-SJQMKIJVSA-N	XCSUEITWRRFFMN	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCOCc3cn(CCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOCc3cn(CCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	FKBP12 PROTAC RC32	['FKBP12 PROTAC RC32', '2375555-66-9', 'CHEMBL4591678', 'EX-A8639', 'AKOS040740786', 'HY-130835', 'CS-0114364', 'G17513', 'FKBP12 PROTAC RC32', 'FKBP12 PROTAC RC32', '2375555-66-9']	1425.757089	6.014960000000018	missing	mcebio	pluskal_mce_1D3_K22_id
BSYGSSMAXOMCQE-UHFFFAOYSA-N	BSYGSSMAXOMCQE	Cn1cc2-c3c(cc(C(=O)O)c(CS(C)(=O)=O)c3)N(c3c(F)cc(F)cn3)Cc3c[nH]c(c32)c1=O	Cn1cc2-c3c(cc(C(=O)O)c(CS(C)(=O)=O)c3)N(c3c(F)cc(F)cn3)Cc3c[nH]c(c32)c1=O	PROTAC BRD4 ligand-1	['PROTAC BRD4 ligand-1', '2313230-51-0', 'SCHEMBL23881032', 'EX-A6266', 'AKOS040735499', 'AT38273', 'MS-29287', 'HY-129939', 'CS-0108581', '4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylic acid', '7-(3,5-DIFLUOROPYRIDIN-2-YL)-2-METHYL-10-((METHYLSULFONYL)METHYL)-3-OXO-3,4,6,7-TETRAHYDRO-2H-2,4,7-TRIAZADIBENZO[CD,F]AZULENE-9-CARBOXYLIC ACID', '8-(3,5-difluoropyridin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxylic acid', 'PROTAC BRD4 ligand-1', 'PROTAC BRD4 ligand-1', '2313230-51-0']	500.096597	2.2674000000000003	missing	mcebio	pluskal_mce_1D3_K22_id
GWRSATNRNFYMDI-UHFFFAOYSA-N	GWRSATNRNFYMDI	COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1	COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1	TAK-960	['TAK-960', '1137868-52-0', 'TAK960', 'TAK 960', '4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'CHEMBL2392545', 'benzamide, 4-[(9-cyclopentyl-7,7-difluoro-6,7,8,9-tetrahydro-5-methyl-6-oxo-5h-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-n-(1-methyl-4-piperidinyl)-', '3831VFM1ZB', '4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', '4-[(9-Cyclopentyl-7,7-Difluoro-5-Methyl-6-Oxo-6,7,8,9-Tetrahydro-5h-Pyrimido[4,5-B][1,4]diazepin-2-Yl)amino]-2-Fluoro-5-Methoxy-N-(1-Methylpiperidin-4-Yl)benzamide', '4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido(4,5-b)(1,4)diazepin-2-yl)amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', '4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-2-fluoro-5-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide', '4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'yl)benzamide', '4-({9-CYCLOPENTYL-7,7-DIFLUORO-5-METHYL-6-OXO-8H-PYRIMIDO[4,5-B][1,4]DIAZEPIN-2-YL}AMINO)-2-FLUORO-5-METHOXY-N-(1-METHYLPIPERIDIN-4-YL)BENZAMIDE', 'BENZAMIDE, 4-((9-CYCLOPENTYL-7,7-DIFLUORO-6,7,8,9-TETRAHYDRO-5-METHYL-6-OXO-5H-PYRIMIDO(4,5-B)(1,4)DIAZEPIN-2-YL)AMINO)-2-FLUORO-5-METHOXY-N-(1-METHYL-4-PIPERIDINYL)-', 'UNII-3831VFM1ZB', 'SCHEMBL1560793', '5H,6H,7H,8H,9H-pyrimido[4,5-b][1,4]diazepin-2-', 'EX-A382', 'BCP09476', 'BDBM50435727', 'NSC768072', 'AKOS025290223', 'CS-4412', 'NSC-768072', 'PB31224', 'SB20412', 'NCGC00387488-01', 'NCGC00387488-03', 'AC-35770', 'DA-47794', 'HY-15160', 'MS-30195', '4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-', 'J-003024', 'Q27452103', 'yl}amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-', '1J4', '4-((9-CYCLOPENTYL-7,7-DIFLUORO-6,7,8,9-TETRAHYDRO-5-METHYL-6-OXO-5H-PYRIMIDO(4,5-B)(1,4)DIAZEPIN-2-YL)AMINO)-2-FLUORO-5-METHOXY-N-(1-METHYL-4-PIPERIDINYL)BENZAMIDE', '4-({9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-5H,6H,7H,8H,9H-pyrimido[4,5-b][1,4]diazepin-2-yl}amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide', 'FT-0751980', 'J3.506.538E', 'TAK-960', 'TAK-960', '1137868-52-0']	561.267523	1.5130400000000004	positive	mcebio	pluskal_mce_1D3_K22_id
ABCGFHPGHXSVKI-UHFFFAOYSA-O	ABCGFHPGHXSVKI	C[n+]1ccc(-c2c3C=Cc(n3)c(-c3cc[n+](C)cc3)c3ccc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4C=Cc2n4)[nH]3)cc1	C[n+]1ccc(-c2c3C=Cc(n3)c(-c3cc[n+](C)cc3)c3ccc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4C=Cc2n4)[nH]3)cc1	TMPP	"['TMPP', 'N-Methylpyridylylporphyrin', 'CHEMBL65606', 'ABCGFHPGHXSVKI-UHFFFAOYSA-O', 'BDBM50107609', '5,10,15,20-tetra(1-methyl-4-pyridyl)-porphyrin', 'Q27104401', 'J2.096.016G', ""4,4',4'',4'''-(21H,22H-Porphyrin-5,10,15,20-tetryl)tetrakis(1-methylpyridinium)"", '36951-72-1', 'TMPyP4 tosylate', 'TMPYP', 'AKOS040740432', 'TMPP', 'TMPyP4 tosylate', '36951-72-1']"	678.319749	4.025840000000001	missing	mcebio	pluskal_mce_1D3_K22_id
MQYXUWHLBZFQQO-QGTGJCAVSA-N	MQYXUWHLBZFQQO	C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	Lupeol	['Lupeol', '545-47-1', 'Fagarasterol', 'Clerodol', 'Monogynol B', 'Fagarsterol', 'Lupenol', 'farganasterol', 'Triterpene lupeol', 'beta-Viscol', 'Lup-20(29)-en-3-ol, (3b)-', 'Lup-20(29)-en-3b-ol', '.beta.-Viscol', 'UNII-O268W13H3O', 'Lup-20(29)-en-3beta-ol', 'CHEBI:6570', '(+)-Lupeol', 'Lup-20(29)-en-3-ol, (3-beta)-', 'HSDB 7687', 'O268W13H3O', 'EINECS 208-889-9', 'NSC 90487', 'NSC-90487', '(3-beta)-Lup-20(29)-en-3-ol', '20(29)-Lupen-3beta-ol', 'LUPEOL, (+)-', 'Lup-20(29)-en-3-beta-ol', 'NSC90487', '(3beta)-lup-20(29)-en-3-ol', 'MFCD00017351', '(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol', 'Lup-20(29)-en-3-ol, (3.beta.)-', 'Lup-20(29)-en-3-ol', 'Lup-20(29)-en-3.beta.-ol', 'Lup-20(29)-en-3-ol, (3beta)-', 'LUPEOL [HSDB]', 'LUPEOL [INCI]', 'LUPEOL [MI]', 'Lupeol, >=94%', 'Lupeol, analytical standard', 'SCHEMBL148518', 'CHEMBL289191', '3beta-lup-20(29)-en-3-ol', 'DTXSID901025006', 'HY-N0790', 'BDBM50377927', 's3614', '3beta-HYDROXYLUP-20(29)-ENE', 'AKOS016008524', 'CCG-268968', 'CS-7563', 'DB12622', 'DS-3391', 'LMPR0106130001', '1ST40145', 'NCI60_042005', '3.BETA.-HYDROXYLUP-20(29)-ENE', 'LUP-20(29)-EN-3-.BETA.-OL', 'L0321', 'NS00043298', 'C08628', '(3-.BETA.)-LUP-20(29)-EN-3-OL', 'Q409366', 'LUP-20(29)-EN-3-OL, (3-.BETA.)-', 'Q-100615', '(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol', '(3b,13|I)-Lup-20(29)-en-3-ol', 'Lupeol', 'Lupeol', '545-47-1']	426.386166	8.02480000000001	missing	mcebio	pluskal_mce_1D3_K22_id
QQJIYKXTEMDJFM-UHFFFAOYSA-N	QQJIYKXTEMDJFM	COc1cc2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2cc1	COc1cc2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2cc1	374913-63-0	['374913-63-0', 'Madrasin', 'SMR000135614', '2-[(7-methoxy-4-methylquinazolin-2-yl)amino]-5,6-dimethyl-1H-pyrimidin-4-one', 'MLS000530636', 'CHEMBL1523019', '2-((7-methoxy-4-methylquinazolin-2-yl)amino)-5,6-dimethylpyrimidin-4(3H)-one', '2-[(7-methoxy-4-methyl-2-quinazolinyl)amino]-5,6-dimethyl-1H-pyrimidin-4-one', '2-[(7-methoxy-4-methyl-2-quinazolinyl)amino]-5,6-dimethyl-4(1H)-pyrimidinone', '2-[(7-methoxy-4-methylquinazolin-2-yl)amino]-4,5-dimethyl-1H-pyrimidin-6-one', '2-((7-methoxy-4-methylquinazolin-2-yl)amino)-5,6-dimethylpyrimidin-4(1H)-one', '2-[(7-methoxy-4-methylquinazolin-2-yl)amino]-5,6-dimethylpyrimidin-4(1H)-one', 'Oprea1_005944', 'Oprea1_681074', 'cid_816255', 'Madrasin, >=98% (HPLC)', 'SCHEMBL19385517', 'BDBM67840', 'CHEBI:114316', 'HMS2406F03', 'BCP17484', 'EX-A2400', 'ZPA91363', 'BDBM50235041', 'CCG-18454', 'STK061808', 'STK565742', 'AKOS001038327', 'AKOS005387971', 'AKOS005491370', 'CS-5651', 'DDD00107587', 'AC-35386', 'AS-56002', 'DS-015846', 'HY-100236', 'C74930', 'EN300-2007606', 'SR-01000464140', 'SR-01000464140-1', 'Q27195715', 'Z94598281', '2-[(7-methoxy-4-methyl-quinazolin-2-yl)amino]-5,6-dimethyl-1H-pyrimidin-4-one', '2-[(7-methoxy-4-methylquinazolin-2-yl)amino]-5,6-dimethyl-1,4-dihydropyrimidin-4-one', '2-(7-Methoxy-4-methyl-quinazolin-2-ylamino)-5,6-dimethyl-3H-pyrimidin-4-one 2-[(7-Methoxy-4-methyl-2-quinazolinyl)amino]-5,6-dimethyl-4(1H)-pyrimidinone (9CI) 4(1H)-Pyrimidinone, 2-[(7-methoxy-4-methy', '2-{[(2E)-7-methoxy-4-methylquinazolin-2(3H)-ylidene]amino}-5,6-dimethylpyrimidin-4(1H)-one', '374913-63-0', 'Madrasin', '374913-63-0']	311.138225	1.47427	positive	mcebio	pluskal_mce_1D3_K22_id
COCMHKNAGZHBDZ-UHFFFAOYSA-O	COCMHKNAGZHBDZ	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)ccc(C(=O)O)c1)c1ccc(=[N+](C)C)cc-1o2	CN(C)c1cc2c(cc1)c(-c1c(C(=O)O)ccc(C(=O)O)c1)c1ccc(=[N+](C)C)cc-1o2	SCHEMBL3481670	['SCHEMBL3481670', 'SCHEMBL18713197', '9-(2,5-dicarboxyphenyl)-3,6-bis(dimethylamino)-10??-xanthen-10-ylium', '9-(2,5-Dicarboxyphenyl)-3,6-bis(dimethylamino)xanthylium', '2-[3-(Dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]-4-carboxybenzoic acidanion', 'N,N-Dimethyl-6-(dimethylamino)-9-(2,5-dicarboxylatophenyl)-3H-xanthene-3-ylideneiminium', '91809-67-5', '6-Carboxytetramethylrhodamine', '6-TAMRA', '4-carboxy-3-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate', '2-(3,6-Bis(dimethylamino)xanthylium-9-yl)-4-carboxybenzoate', '9-(2,5-dicarboxyphenyl)-3,6-bis(dimethylamino)-xanthylium, inner salt', '6-carboxy-tetramethylrhodamine', '6-Carboxytetramethyl Rhodamine, 90%', '6-TAMRA Acid', 'LCZC106', 'DTXSID80376331', 'MFCD01073638', '6-Carboxytetramethylrhodamine;6-TAMRA', 'BS-17838', 'HY-15943', 'FT-0621013', 'F12263', 'A897874', 'EN300-20239123', 'J-100076', '6-Carboxytetramethylrhodamine6-Carboxytetramethylrhodamine', '4-carboxy-2-[6-(dimethylamino)-3-(dimethyliminiumyl)-3H-xanthen-9-yl]benzoate', '6-Carboxytetramethylrhodamine, BioReagent, suitable for fluorescence, >=90% (HPLC)', '2814525-94-3', 'SCHEMBL3481670', '6-TAMRA', '91809-67-5']	431.160148	2.920200000000001	missing	mcebio	pluskal_mce_1D3_K22_id
NYWVSLBALKNFJR-UHFFFAOYSA-N	NYWVSLBALKNFJR	CCc1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2c(cc1N(CC)C1CCOCC1)oc(C1CCN(C(C)C)CC1)c2	CCc1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2c(cc1N(CC)C1CCOCC1)oc(C1CCN(C(C)C)CC1)c2	EBI-2511	['EBI-2511', '2098546-05-3', 'CHEMBL4162499', 'N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-ethyl-6-(ethyl-(tetrahydro-2H-pyran-4-yl)amino)-2-(1-isopropylpiperidin-4-yl)benzofuran-4-carboxamide', 'EBI2511', 'GTPL9881', 'SCHEMBL20503736', 'BCP30175', 'EX-A3233', 'YID54605', 'BDBM50287048', 'EBI-2511?', 's8702', 'AKOS040741682', 'EBI 2511; EBI2511', 'compound 34 [PMID: 29456795]', 'MS-30379', 'HY-111418', 'CS-0040564', 'C92189', 'N-((4,6-DIMETHYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-5-ETHYL-6-(ETHYL(TETRAHYDRO-2H-PYRAN-4-YL)AMINO)-2-(1-ISOPROPYLPIPERIDIN-4-YL)BENZOFURAN-4-CARBOXAMIDE', 'N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[1-(propan-2-yl)piperidin-4-yl]-1-benzofuran-4-carboxamide', 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-isopropylpiperidin-4-yl)-1-benzofuran-4-carboxamide', 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-propan-2-ylpiperidin-4-yl)-1-benzofuran-4-carboxamide', 'EBI-2511', 'EBI-2511', '2098546-05-3']	576.367556	5.586040000000006	missing	mcebio	pluskal_mce_1D3_K22_id
AZSKHRTUXHLAHS-UHFFFAOYSA-N	AZSKHRTUXHLAHS	CC(C)(C)c1cc(C(C)(C)C)c(OP(=O)(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2)Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2)cc1	CC(C)(C)c1cc(C(C)(C)C)c(OP(=O)(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2)Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2)cc1	95906-11-9	"['95906-11-9', 'tris(2,4-di-tert-butylphenyl)phosphate', 'Tris(2,4-ditert-butylphenyl)phosphate', 'tris(2,4-di-tert-butylphenyl) phosphate', 'Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphate (3:1)', 'tris(2,4-ditert-butylphenyl) phosphate', ""Phenol, 2,4-bis(1,1-dimethylethyl)-, 1,1',1''-phosphate"", 'F32IRS6B46', 'UNII-F32IRS6B46', 'ALCANOX 240', 'SCHEMBL82774', ""2,4-Bis(1,1-dimethylethyl)phenol 1,1',1''-Phosphate"", 'C42H63O4P', 'DTXSID20893779', 'CHEBI:178063', 'AAN06119', 'BCP32976', 'EX-A5041', 'VDA90611', 'GEO-04586', 'tris(2,4-di-t-butylphenyl)phosphate', 'AKOS027323967', 'Tris(2,4-di-tert.butylphenyl)phosphate', 'tris (2,4-di-tert-butylphenyl) phosphate', '1ST160926', 'DB-257236', 'HY-136177', 'CS-0120276', 'NS00066890', 'F88504', 'D-16834', 'Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphate', 'D 16-834', 'D-16-834', 'Q27277562', 'TRIS(2,4-BIS(2-METHYL-2-PROPANYL)PHENYL) PHOSPHATE', 'Tris (2,4-di-tert-butylphenyl) phospate', '95906-11-9', 'Tris (2,4-di-tert-butylphenyl) phospate', '95906-11-9']"	662.446397	11.401009999999989	missing	mcebio	pluskal_mce_1D3_K22_id
DOWVMJFBDGWVML-UHFFFAOYSA-N	DOWVMJFBDGWVML	CN(C(=O)n1cnc(-c2c[n+]([O-])ccc2)c1)C1CCCCC1	CN(C(=O)n1cnc(-c2c[n+]([O-])ccc2)c1)C1CCCCC1	1233855-46-3	['1233855-46-3', 'BIA 10-2474', 'BIA10-2474', '3-(1-(cyclohexyl(methyl)carbamoyl)-1H-imidazol-4-yl)pyridine 1-oxide', 'BIA-10-2474', '1H-Imidazole-1-carboxamide, N-cyclohexyl-N-methyl-4-(1-oxido-3-pyridinyl)-', '5AP1ZW859M', 'CHEMBL4460898', 'N-cyclohexyl-N-methyl-4-(1-oxidopyridin-1-ium-3-yl)imidazole-1-carboxamide', 'BIA-102474-101', '3-{1-[cyclohexyl(methyl)carbamoyl]-1H-imidazol-4-yl}pyridin-1-ium-1-olate', 'N-Cyclohexyl-N-methyl-4-(1-oxido-3-pyridinyl)-1H-imidazole-1-carboxamide', 'example 362 [WO2010074588]', 'UNII-5AP1ZW859M', 'SCHEMBL427970', 'GTPL9001', 'DOWVMJFBDGWVML-UHFFFAOYSA-N', 'DTXSID901009325', 'BCP29970', 'EX-A2490', 'BDBM50505364', 'AKOS032953591', 'BIA-102474', 'CS-6218', 'compound 8 l [PubMed: 30113139]', 'AC-35794', 'AS-73136', 'BB178814', 'HY-19740', 'C71921', 'A909784', 'BIA 10-2474; BIA-10-2474', 'Q22082929', '1H-Imidazole-1-carboxamide,N-cyclohexyl-N-methyl-4-(1-oxido-3-pyridinyl)', '3-{1-[cyclohexyl(methyl)carbamoyl]imidazol-4-yl}pyridin-1-ium-1-olate', '1233855-46-3', 'BIA 10-2474', '1233855-46-3']	300.158626	2.03608	missing	mcebio	pluskal_mce_1D3_K22_id
XLSYZSRXVVCHLS-UHFFFAOYSA-N	XLSYZSRXVVCHLS	COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1	COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1	RGB-286638 free base	"['RGB-286638 free base', '784210-88-4', 'RGB-286638', 'RGB286638', '1-[3-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-4-oxo-1H-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea', '784210-88-4 (free base)', '1GAJ98SC2X', ""Urea, N-(1,4-dihydro-3-(4-((4-(2-methoxyethyl)-1-piperazinyl)methyl)phenyl)-4-oxoindeno(1,2-c)pyrazol-5-yl)-n'-4-morpholinyl-"", 'UNII-1GAJ98SC2X', 'RGB 286638 free base', 'GTPL7744', 'CHEMBL3545083', 'SCHEMBL10087436', 'DTXSID00229072', 'EX-A557', 'BCP14399', 'BDBM50193093', 'HY-15504A', 'MFCD18633230', 'NSC800866', 'AKOS030526900', 'CS-3452', 'NSC-800866', 'NCGC00390582-01', 'AC-35303', 'MS-30012', 'FT-0700365', 'A865030', 'J-690351', 'Q27088539', '1-(3-(4-((4-(2-Methoxyethyl)piperazin-1-yl)methyl)phenyl)-4-oxo-1,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-morpholinourea', '1-[3-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea', ""N-[1,4-Dihydro-3-[4-[[4-(2-methoxyethyl)-1-piperazinyl]methyl]phenyl]-4-oxoindeno[1,2-c]pyrazol-5-yl]-N'-4-morpholinylurea"", 'DA-41357', 'RGB-286638 free base', 'RGB-286638', '784210-88-4']"	545.275053	1.1160200000000022	both	mcebio	pluskal_mce_1D3_K23_id
HEAIZQNMNCHNFD-UHFFFAOYSA-N	HEAIZQNMNCHNFD	COc1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2cc1	COc1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2cc1	AMG-208	['AMG-208', '1002304-34-8', 'AMG208', 'AMG 208', '7-methoxy-4-((6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)quinoline', 'UNII-Y2SR66P7VM', 'Y2SR66P7VM', 'CHEBI:90626', '7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline', 'Quinoline, 7-methoxy-4-[(6-phenyl-1,2,4-triazolo[4,3-b]pyridazin-3-yl)methoxy]-', '7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline', '4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline', '7-methoxy-4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methoxy)quinoline', '4-((6-PHENYL-(1,2,4)TRIAZOLO(4,3-B)PYRIDAZIN-3-YL)METHOXY)-7-METHOXYQUINOLINE', 'QUINOLINE, 7-METHOXY-4-((6-PHENYL-1,2,4-TRIAZOLO(4,3-B)PYRIDAZIN-3-YL)METHOXY)-', 'Triazolopyridazine, 4', '3cd8', 'CHEMBL496102', 'SCHEMBL9910136', 'AMG 208 [WHO-DD]', 'BDBM24470', 'DTXSID70143039', 'BCP01384', 'EX-A4656', 'NSC766288', 'NSC801016', 's1316', 'AKOS015852294', 'BCP9000287', 'CS-0185', 'DB08079', 'NSC-766288', 'NSC-801016', 'SB16605', '7-Methoxy-4-[(6-phenyl-1,2,4-triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline', 'NCGC00346507-01', 'NCGC00346507-07', 'AC-26862', 'BS-14142', 'HY-12035', 'DB-058331', 'NS00072073', 'A24892', 'D70856', 'J-519291', 'Q27097309', '-methoxy-4-((6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)quinoline', '7-methoxy-4-({6-phenyl-[1,2,4]triazolo[4,3-a]pyridazin-3-yl}methoxy)quinoline', '7-methoxy-4-((6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylphenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)quinoline', 'FT-0724301', 'AMG-208', 'AMG-208', '1002304-34-8']	383.138225	1.92492	missing	mcebio	pluskal_mce_1D3_K23_id
GPDGHBFOHMKNMQ-UHFFFAOYSA-N	GPDGHBFOHMKNMQ	Cc1nc(N)c(C[n+]2csc(CCO)c2C)cc1	Cc1nc(N)c(C[n+]2csc(CCO)c2C)cc1	13857-23-3	['13857-23-3', '3-((2-Amino-6-methylpyridin-3-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium', 'CHEMBL252086', 'CHEMBL256832', 'SCHEMBL4881061', 'BDBM50230600', '3-(2-amino-6-methyl-pyridin-3-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium; chloride', '3-(6-methyl-2-amino-pyridin-3-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium chloride', '13860-66-7', 'N3PT', 'Thiazolium, 3-[(2-amino-6-methyl-3-pyridinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride, hydrochloride (1:1:1)', '2-[3-[(2-amino-6-methylpyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride', 'SCHEMBL1267294', 'CS-1502', 'HY-16339', 'MS-25089', 'F84957', '13857-23-3', 'N3PT', '13860-66-7']	264.11651	0.6132899999999999	positive	mcebio	pluskal_mce_1D3_K23_id
CBBXTGWSGPEJEE-UHFFFAOYSA-N	CBBXTGWSGPEJEE	c1ccc(Cn2c(Sc3ncnc4c3sc3c4cccn3)nnc2-c2ccncc2)cc1	c1ccc(Cn2c(Sc3ncnc4c3sc3c4cccn3)nnc2-c2ccncc2)cc1	TH1020	"['TH1020', '1841460-82-9', ""4-[[4-(Phenylmethyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-pyrido[3',2'"", ""4-((4-Benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine"", 'CHEMBL4795753', ""4-((4-Benzyl-5-(pyridin4yl)-4H-1,2,4-triazol-3-yl)thio)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine"", 'EX-A3696', 'BDBM50552136', 'AKOS032962876', 'BS-46885', 'HY-116961', 'TH1020, >=95% (HPLC)', 'CS-0066914', 'E75630', 'EN300-260425', '6-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene', '6-{[4-BENZYL-5-(PYRIDIN-4-YL)-1,2,4-TRIAZOL-3-YL]SULFANYL}-8-THIA-3,5,10-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAENE', '6-{[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6,10,12-hexaene', 'TH 1020', ""4-[[4-(Phenylmethyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-pyrido[3',2':4,5]thieno[3,2-d]pyrimidine"", 'TH1020', 'TH1020', '1841460-82-9']"	453.083035	3.5849100000000016	positive	mcebio	pluskal_mce_1D3_K23_id
HOQGJQHYNMBJNO-UHFFFAOYSA-N	HOQGJQHYNMBJNO	COC(=O)C1(C(=O)OC)C=CC(c2ccccc2)=CC1	COC(=O)C1(C(=O)OC)C=CC(c2ccccc2)=CC1	SCHEMBL5182782	['SCHEMBL5182782', 'Dimethyl biphenyl-4,4-dicarboxylate', '792-74-5', 'SCHEMBL5182782', 'Dimethyl biphenyl-4,4-dicarboxylate', '792-74-5']	272.104859	2.3075900000000003	missing	mcebio	pluskal_mce_1D3_K23_id
NEZDNQCXEZDCBI-WJOKGBTCSA-N	NEZDNQCXEZDCBI	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC	998-07-2	['998-07-2', '1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine', '(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl ditetradecanoate', '1,2-ditetradecanoyl-sn-glycero-3-phosphoethanolamine', 'Dimyristoyl cephalin', 'Dimyristoyl phosphatidylethanolamine', 'Z37OX1ASNK', 'PE(14:0/14:0)', 'Tetradecanoic acid, (1R)-1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester', '(2r)-3-{[(S)-(2-Aminoethoxy)(Hydroxy)phosphoryl]oxy}-2-(Tetradecanoyloxy)propyl Tetradecanoate', 'UNII-Z37OX1ASNK', 'L-|A,|A-Dimyristoyl-|A-cephalin', '46E', 'SCHEMBL42120', 'GPEtn(28:0)', 'Phophatidylethanolamine(28:0)', 'C33H66NO8P', 'DMPE;L-,-Dimyristoyl--cephalin', 'DTXSID601281409', 'GPEtn(14:0/14:0)', 'LMGP02010352', 'MFCD00036775', 'AKOS027378573', 'Phophatidylethanolamine(14:0/14:0)', 'CS-W013794', 'HY-W013078', 'AS-73819', 'DB-027521', 'D4249', 'NS00073972', 'H11749', '1, 2-dimyristoyl-sn-glycero-3-phosphoethanolamine', '1,2-Dimyristoyl-sn-Glycero-3-Phosphatidylethanolamine', '1,2-Dimyristoyl-sn-glycero-phosphoethanolamine (DMPE)', 'Q27294934', '1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine, synthetic, >=99%', '2-Aminoethyl (R)-2,3-Bis(tetradecanoyloxy)propyl Hydrogen Phosphate', '(2-aminoethoxy)[(2R)-2,3-bis(tetradecanoyloxy)propoxy]phosphinic acid', '(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diylditetradecanoate', '1,2-Dimyristoyl-sn-glycero-3-PE', '1,2-dimyristoyl-rac-glycero-3-phosphoethanolamine', '1,2-dimyristoyl-sn-glycero-phosphoethanolamine', '[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate', '998-07-2', '(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl ditetradecanoate', '998-07-2']	635.452605	8.935900000000006	missing	mcebio	pluskal_mce_1D3_K23_id
RZESKRXOCXWCFX-UHFFFAOYSA-N	RZESKRXOCXWCFX	CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	DTPA-BMA	['DTPA-BMA', '119895-95-3', 'Caldiamide', '2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid', '2,5,8,11-Tetraazatridecan-13-oic acid, 5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-', 'Caldiamide parent', 'CHEMBL106971', 'SCHEMBL1114868', 'DTXSID40275659', 'RZESKRXOCXWCFX-UHFFFAOYSA-N', 'NS00002150', 'F81354', 'n,n-bis[2-[(carboxymethyl)[(methylcarbamoyl)methyl]amino]ethyl]-glycine', '5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oic acid', '131410-48-5', 'Gadodiamide', 'Gadodiamide hydrate', 'Omniscan', '2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)', '122795-43-1', 'Omniscan (TN)', 'Gadodiamide anhydrous', '84F6U3J2R6', 'GDDTPA-BMA', 'Gadodiamide (USP/INN)', 'GADODIAMIDE [MI]', 'GADODIAMIDE [INN]', 'S-041', 'Gadodiamide, Gd-Dtpa-Bma', 'GADODIAMIDE [HSDB]', 'GADODIAMIDE [USAN]', 'GADODIAMIDE [VANDF]', 'GADODIAMIDE [MART.]', 'SCHEMBL73031', 'GADODIAMIDE [USP-RS]', 'GADODIAMIDE [WHO-DD]', 'GADODIAMIDE [ORANGE BOOK]', 'DTXSID201019701', 'MOLI001033', 'GADODIAMIDE [USP MONOGRAPH]', 'AC-925', 'MFCD00867269', 'AKOS015900642', 'DB-042031', 'D04284', '4-(N-(1,8-NAPHTHALIMIDO))-N-BUTYRICACID', 'A806259', 'F02-0056', 'J-004857', '[N,N-Bis[2-[(carboxymethyl)[(methylcarbamoyl)methyl]amino]ethyl]glycinato(3-)]gadolinium', '(5,8-BIS(CARBOXYMETHYL)-11-(2-(METHYLAMINO)-2-OXOETHYL)-3-OXO-2,5,8,11-TETRAAZATRIDECAN-13-OATO(3-))GADOLINIUM', '2-[bis[2-[[2-(methylamino)-2-oxidanylidene-ethyl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate; gadolinium(3+)', '2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate; gadolinium(3+)', 'gadolinium(III) 5,8-bis(carboxylatomethyl)-2-[2-(methylamino)-2-oxoethyl]-10-oxo-2,5,8,11-tetraazadodecane-1-carboxylate', 'DTPA-BMA', 'Gadodiamide', '131410-48-5']	419.201613	-3.361799999999993	missing	mcebio	pluskal_mce_1D3_K23_id
KYGZCKSPAKDVKC-UHFFFAOYSA-N	KYGZCKSPAKDVKC	CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	oxolinic acid	['oxolinic acid', '14698-29-4', 'Nidantin', 'Dioxacin', 'Emyrenil', 'Utibid', 'Prodoxal', 'Prodoxol', 'Oxolinic', 'Oksaren', 'Ossian', 'Uroxol', 'Gramurin', 'Starner', 'Ultibid', 'Oxoboi', 'Pietil', 'Acido oxolinico', 'Acide oxolinique', 'Uro-alvar', 'Acidum oxolinicum', 'Cistopax', 'Orthurine', 'Tiurasin', 'Uritrate', 'Urotrate', 'Urinox', 'Acido ossolico', 'NSC-110364', 'Aqualinic', '5-Ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid', 'W 4565', 'NSC 110364', '5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid', '1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid', '5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid', 'CCRIS 6301', 'Oxolinic acid impurity B', 'HSDB 3243', 'EINECS 238-750-8', 'UNII-L0A22B22FT', 'MFCD00056775', '1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid', '5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinoline-7-carboxylic acid', 'BRN 0620635', 'Acide oxolinique [INN-French]', 'Acido oxolinico [INN-Spanish]', 'Acidum oxolinicum [INN-Latin]', 'L0A22B22FT', 'DTXSID1021089', 'Acid, Oxolinic', 'CHEBI:138856', '1,3-Dioxolo(4,5-g)quinoline-7-carboxylic acid, 5-ethyl-5,8-dihydro-8-oxo-', 'NSC110364', 'S-0208', 'DTXCID101089', 'W-4565', '1,3-Dioxolo[4,5-g]quinoline-7-carboxylic acid, 5-ethyl-5,8-dihydro-8-oxo-', '16172-03-5', 'NCGC00015762-06', 'CAS-14698-29-4', '5,8-Dihydro-5-ethyl-8-oxo-1,3-dioxolo[4,5-g]quinoline-7-carboxylic acid', '5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo[4,5-g]quinoline-7-carboxylic acid', 'OXOLINIC ACID (MART.)', 'OXOLINIC ACID [MART.]', 'Acide oxolinique (INN-French)', 'Acido oxolinico (INN-Spanish)', 'Acidum oxolinicum (INN-Latin)', 'Acido ossolico [DCIT]', 'OXOLINIC ACID (EP MONOGRAPH)', 'OXOLINIC ACID [EP MONOGRAPH]', '5-ETHYL-5,8-DIHYDRO-8-OXO(1,3)DIOXOLO(4,5-G)QUINOLINE-7-CARBOXYLIC ACID', 'SR-01000076042', 'Inoxyl', 'oxolinic-acid', '5-ethyl-8-oxo-5,8-dihydro(1,3)dioxolo(4,5-g)quinoline-7-carboxylic acid', 'Oxolinic acid [USAN:INN:BAN]', 'Aqualinic (TN)', 'quinolone antibiotic', 'Prestwick_629', 'Spectrum_001397', 'Prestwick0_000193', 'Prestwick1_000193', 'Prestwick2_000193', 'Prestwick3_000193', 'Spectrum2_000933', 'Spectrum3_001490', 'Spectrum4_000073', 'Spectrum5_001176', 'Lopac-O-0877', 'OXOLINIC ACID [MI]', 'Oxolinic acid (USAN/INN)', 'OXOLINIC ACID [INN]', 'Lopac0_000952', 'Oprea1_169598', 'SCHEMBL24445', 'BSPBio_000145', 'BSPBio_003079', 'KBioGR_000625', 'KBioSS_001877', 'OXOLINIC ACID [HSDB]', 'OXOLINIC ACID [USAN]', 'MLS000028501', 'DivK1c_000659', 'SPECTRUM1502030', 'SPBio_000866', 'SPBio_002066', 'BPBio1_000161', 'CHEMBL416755', 'OXOLINIC ACID [WHO-DD]', 'GTPL12999', 'HMS502A21', 'KBio1_000659', 'KBio2_001877', 'KBio2_004445', 'KBio2_007013', 'KBio3_002579', 'J01MB05', 'NINDS_000659', 'HMS1568H07', 'HMS1921F12', 'HMS2092P09', 'HMS2095H07', 'HMS3262P06', 'HMS3712H07', 'Oxolinic acid, analytical standard', 'Pharmakon1600-01502030', 'Oxolinic acid, quinolone antibiotic', 'HY-B1002', 'Tox21_110216', 'Tox21_202787', 'Tox21_500952', 'AC8065', 'CCG-39666', 'NSC758177', 's4537', '5-ethyl-8-oxo-5-hydro-2H-1,3-dioxoleno[4,5-g]quinoline-7-carboxylic acid', 'AKOS000282622', 'Tox21_110216_1', 'CS-4499', 'DB13627', 'LP00952', 'NSC-758177', 'SDCCGSBI-0050926.P004', 'IDI1_000659', 'NCGC00015762-01', 'NCGC00015762-02', 'NCGC00015762-03', 'NCGC00015762-04', 'NCGC00015762-05', 'NCGC00015762-07', 'NCGC00015762-08', 'NCGC00015762-09', 'NCGC00015762-10', 'NCGC00015762-11', 'NCGC00015762-13', 'NCGC00015762-17', 'NCGC00093361-02', 'NCGC00093361-03', 'NCGC00093361-04', 'NCGC00093361-05', 'NCGC00260333-01', 'NCGC00261637-01', 'AS-12087', 'SMR000058314', 'SY066716', 'SBI-0050926.P003', 'EU-0100952', 'FT-0637128', 'NS00010598', 'VU0243182-3', 'D02301', 'O 0877', 'WLN: T C566 DO FO JN MV EHJ J2 LVQ', 'A808577', 'Q287840', 'SR-01000076042-1', 'SR-01000076042-4', 'SR-01000076042-6', 'W-108119', 'BRD-K73394555-001-08-6', '5-Ethyl-5,3-dioxolo[4,5-g]quinoline-7-carboxylic acid', 'F3351-0487', '1-Ethyl-1,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid', 'Oxolinic acid, European Pharmacopoeia (EP) Reference Standard', '1,5-g]quinoline-7-carboxylic acid, 5-ethyl-5,8-dihydro-8-oxo-', '1.4-Dihydro-1-ethyl-6,7-methylenedioxy-4-oxoquinoline-3-carboxylic acid', '5-Ethy1-5,8-dihydro-8-oxo-1,3-dioxolo[4,5]quinoline-7-carboxylic acid', '5-ETHYL-8-OXO-2H,5H,8H-[1,3]DIOXOLO[4,5-G]QUINOLINE-7-CARBOXYLIC ACID', '5-Ethyl-8-oxo-5,8-dihydro (1,3) dioxolo (4,5-g) quinoline-7-carboxylic acid', '5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid #', 'W-4565; 5,8-Dihydro-5-ethyl-8-oxo-1,3-dioxolo[4,5-g]quinoline-7-carboxylic acid', 'InChI=1/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17', 'ACT03284', 'BBL009934', 'STK801351', 'DB-042865', 'oxolinic acid', 'Oxolinic acid', '14698-29-4']	261.063722	0.94024	positive	mcebio	pluskal_mce_1D3_K23_id
ZMDGLWRNBGRYQB-ZKHIMWLXSA-N	ZMDGLWRNBGRYQB	CCC(C)C(N)C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)C(C)CC	CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC	149385-65-9	['149385-65-9', 'H-ILE-ILE-GLY-LEU-MET-OH', 'beta-Amyloid (31-35)', '(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid', '-Amyloid (31-35)', '??Amyloid (31-35)', 'Isoleucinyl-isoleucinyl-glycinyl-leucinyl-methionine', 'CHEMBL272776', 'HY-P1517', 'MFCD06659094', 'MS-30013', 'CS-0044618', 'G13359', 'Amyloid b-Protein (31-35) (H-Ile-Ile-Gly-Leu-Met-OH)', 'beta-Amyloid 31-35', 'B-Amyloid (31-35)', '149385-65-9', 'B-Amyloid (31-35)', '149385-65-9']	545.324705	0.860300000000005	both	mcebio	pluskal_mce_1D3_K23_id
JQNWPWUJMRAASQ-UHFFFAOYSA-N	JQNWPWUJMRAASQ	O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1	O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1	BIBB 515	['BIBB 515', '156635-05-1', 'BIBB-515', '1-(4-Chlorobenzoyl)-4-((4-(2-oxazolin-2-yl) benzylidene))piperidine', 'CG2Q6688S4', 'UNII-CG2Q6688S4', 'CHEMBL417571', 'Methanone, (4-chlorophenyl)[4-[[4-(4,5-dihydro-2-oxazolyl)phenyl]methylene]-1-piperidinyl]-', 'Piperidine, 1-(4-chlorobenzoyl)-4-((4-(4,5-dihydro-2-oxazolyl)phenyl)methylene)-', '1-(4-chlorobenzoyl)-4-((4-(2-oxazolin-2-yl)benzylidene))piperidine', '(4-Chloro-phenyl)-{4-[4-(4,5-dihydro-oxazol-2-yl)-benzylidene]-piperidin-1-yl}-methanone', '(4-chloro-phenyl)-(4-[4-(4,5-dihydro-oxazol-2-yl)-benzylidene]-piperidin-1-yl)-methanone', '(4-chlorophenyl)-[4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methylidene]piperidin-1-yl]methanone', 'SCHEMBL3676833', 'DTXSID00333401', 'BDBM50128071', 'AKOS040758034', 'MS-26237', 'HY-116175', 'CS-0064294', 'G12891', 'J-009325', 'Q27275444', '(4-(4-(4,5-dihydrooxazol-2-yl)benzylidene)piperidin-1-yl)(4-chlorophenyl)methanone', '(4-chlorophenyl)(4-(4-(4,5-dihydrooxazol-2-yl)benzylidene)piperidin-1-yl)methanone', '(4-chlorophenyl)-[4-[[4-(4,5-dihydrooxazol-2-yl)phenyl]methylene]-1-piperidyl]methanone', '1-(4-chlorobenzoyl)-4-[[4-(4,5-dihydro-2-oxazolyl)phenyl]methylene]-piperidine', '1-(4-chlorobenzoyl)-4-{[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methylidene}piperidine', 'BIBB 515', 'BIBB 515', '156635-05-1']	380.129156	4.272270000000003	positive	mcebio	pluskal_mce_1D3_K23_id
FTZIQBGFCYJWKA-UHFFFAOYSA-N	FTZIQBGFCYJWKA	Cc1c(C)sc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)n1	Cc1c(C)sc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)n1	Thiazolyl Blue cation	['Thiazolyl Blue cation', '13146-93-5', '010O4LC9TS', 'thiazolyl blue tetrazolium', 'UNII-010O4LC9TS', '3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium', '3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium', '2H-Tetrazolium, 2-(4,5-dimethyl-2-thiazolyl)-3,5-diphenyl-', '2-(4,5-Dimethyl-2-thiazolyl)-3,5-diphenyl-2H-tetrazolium', '3-[4,5-Dimethylthiazol-2-yl]-2,5-diphenyl tetrazolium bromide', '2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium', '3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium', '2-(4,5-Dimethyl-1,3-thiazol-2-yl)-3,5-diphenyltetrazol-2-ium bromide', '3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide', 'MTT tetrazolium', 'NMeH', 'MolMap_000036', 'SCHEMBL52720', 'methylthiazolyltetrazolium bromide', 'BDBM29211', 'CHEBI:53238', 'FTZIQBGFCYJWKA-UHFFFAOYSA-', 'DTXSID701202933', '2-(3,5-diphenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole', 'Q27124037', '3-(4-5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide', 'InChI=1/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1', 'methylthiazolyldiphenyl tetrazolium', '3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazol-3-ium', '298-93-1', 'Thiazolyl Blue', 'Thiazolyl blue tetrazolium bromide', 'MTT', 'MMT Tetrazolium', 'Methylthiazoletetrazolium', '2348-71-2', 'Thiazolyl Blue Monotetrazolium', '3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide', 'Methylthiazolyldiphenyl-tetrazolium bromide', '3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium Bromide', '3-(4,5-Dimethylthiazolyl)-2,5-diphenyltetrazolium bromide', '3-(4,5-Dimethylthiazolyl-2)-2,5-diphenyltetrazolium bromide', 'Methylthialazole Tetrazolium', 'EUY85H477I', '3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium bromide', 'NSC-60102', 'NSC-367079', '3-(4,5-dimethylthiazole-2-yl)-2,5-diphenyltetrazolium bromide', '2-(4,5-Dimethyl-2-thiazolyl)-3,5-diphenyl-2H-tetrazol-3-ium Bromide', '2-(4,5-Dimethylthiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide', '2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide', '2H-Tetrazolium, 2-(4,5-dimethyl-2-thiazolyl)-3,5-diphenyl-, bromide (1:1)', 'MTT (VAN)', 'MTT;Thiazolyl Blue Tetrazolium (bromide);Methylthiazolyldiphenyl-tetrazolium (bromide)', 'HSDB 7300', 'EINECS 206-069-5', 'Thiazolyl Blue Monotetrazolium (VAN)', 'NSC 367079', 'UNII-EUY85H477I', 'CIL 102', 'MFCD00011964', 'methyl thiazole tetrazolium', 'SCHEMBL8812', 'C18H16N5SBr', 'THIAZOLYL BLUE [HSDB]', 'MTT [for Biochemical Research]', 'CHEBI:53233', 'DTXSID60889338', '3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyltetrazolium Bromide', 'NSC60102', '3-(4,5-diphenyltetrazolium bromide', '2H-Tetrazolium, 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-, bromide', 'HB5283', 'MFCD00066662', 'NSC 60102', 'NSC367079', 'AKOS024283987', 'AKOS024370870', 'AM84908', 'GS-3417', 'MTT - CAS 298-93-1', 's10382', 'HY-15924', 'SY036876', 'Thiazolyl Blue Tetrazolium Bromide, 98%', 'DB-047669', 'D0801', 'FT-0631910', 'M3297', 'Methylthiazolyldiphenyl-tetrazolium bromideMTT', 'T-3450', 'J-610026', 'Q27124034', '2H-Tetrazolium,5-dimethyl-2-thiazolyl)-2,5-diphenyl-, bromide', '2H-Tetrazolium,5-dimethyl-2-thiazolyl)-3,5-diphenyl-, bromide', '3-[4,5-dimethyl-2-thiazolyl]-2,5-diphenyl-2-tetrazolium bromide', 'Thiazolyl Blue Tetrazolium Bromide, Vetec(TM) reagent grade, 98%', '2-(3,5-diphenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole;bromide', '3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium bromide', 'Thiazolyl Blue;Thiazolyl Blue Tetrazolium Bromide;Methylthiazolyldiphenyl-tetrazolium bromide', '2-(4,5-Dimethyl-1,3-Thiazol-2-yl)-3,5-Diphenyl-1,3,4-Triaza-2-Azoniacyclopenta-1,4-Diene Bromide', '2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-3H-1,2lambda5,3,4-tetrazol-2-ylium bromide', 'Thiazolyl Blue Tetrazolium Bromide, powder, BioReagent, suitable for cell culture, suitable for insect cell culture, >=97.5% (HPLC)', 'Thiazolyl Blue cation', 'Thiazolyl Blue', '298-93-1']	334.112093	2.41488	positive	mcebio	pluskal_mce_1D3_K24_id
ATFARZXNCCWOKJ-UHFFFAOYSA-N	ATFARZXNCCWOKJ	Nc1cc(N)c(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)cc1	Nc1cc(N)c(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)cc1	Direct Black 38 (free acid)	"['Direct Black 38 (free acid)', '22244-14-0', 'Chlorazol black', 'NSC8679', ""4-Amino-3-((E)-(4'-((E)-(2,4-diaminophenyl)diazenyl)-[1,1'-biphenyl]-4-yl)diazenyl)-5-hydroxy-6-((E)-phenyldiazenyl)naphthalene-2,7-disulfonic acid"", 'Direct Black 38 free acid', 'C.I. Direct Black 38 parent', 'CHEMBL1093278', 'DTXSID9047207', 'HY-D0256A', 'DTXSID40859690', 'AKOS040741647', 'CS-0102892', ""4-Amino-3-({4'-[(2,4-diaminophenyl)diazenyl][1,1'-biphenyl]-4-yl}diazenyl)-5-hydroxy-6-(phenyldiazenyl)naphthalene-2,7-disulfonic acid"", '1937-37-7', 'Direct Black 38', 'Direct Black 38 (free acid)', 'Direct Black 38', '1937-37-7']"	737.147486	3.786240000000002	missing	mcebio	pluskal_mce_1D3_K24_id
FPBPLBWLMYGIQR-UHFFFAOYSA-N	FPBPLBWLMYGIQR	CN=C(S)NCCSCc1c(C)[nH]cn1	CN=C(S)NCCSCc1c(C)[nH]cn1	34839-70-8	"['34839-70-8', 'Metiamide', 'Methiamide', 'Metiamidum', 'SK&F 92058', 'Metiamida', '1-Methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)thiourea', 'NSC 307755', 'SK&F-92058', 'CHEBI:6896', 'NSC-307755', '1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea', ""Thiourea, N-methyl-N'-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-"", '1-Methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)-2-thiourea', '3K7670861M', 'Urea, 1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)-2-thio-', 'Metiamidum [INN-Latin]', 'Metiamida [INN-Spanish]', '1-Methyl-3-[2-[[(5-methylimidazol-4-yl)methyl]thio]ethyl]-2-thiourea', ""Thiourea, N-methyl-N'-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-"", ""N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioic acid"", 'SKF 92058', 'Metiamide [USAN:INN:BAN]', ""N-Methyl-N'-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)thiourea"", ""N-Methyl-N'-[2-[[(5-methylimidazol-4-yl)methyl]thio]ethyl]thiourea"", 'UNII-3K7670861M', 'METIAMIDE [INN]', 'Metiamide (USAN/INN)', 'METIAMIDE [USAN]', '3-Methyl-1-(2-((5-methyl-4-imidazolyl)methylthio)ethyl)thiourea', 'SCHEMBL534307', 'CHEMBL275446', 'GTPL1233', 'SCHEMBL11363901', 'BDBM81468', 'DTXSID80188390', 'BCP21503', 'BDBM50000382', 'NSC307755', 'PDSP1_000614', 'PDSP2_000611', 'AKOS005065704', 'CS-1294', 'DB08805', 'NSC_1548992', 'AC-33693', 'HY-15540', 'MS-23463', 'CAS_34839-70-8', 'C07449', 'D05004', 'F84919', 'A847269', 'AE-641/30115027', 'L023988', 'J-522704', 'Q6824075', ""N-methyl-N'-[2-(5-methyl-4-imidazolylmethylthio)ethyl]thiourea"", ""N-methyl-N'-[2-((4-methyl-5-imidazolyl)methylthio)-ethyl]thiourea"", ""N-methyl-N'-[2-((4-methyl-5-imidazolyl)methylthio)ethyl] thiourea"", ""N-methyl-N'-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]-thiourea"", ""N-methyl-N'-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]thiourea"", ""N-methyl-N'-[2-((5-methyl-4-imidazolyl)-methylthio)ethyl]thiourea"", ""N-methyl-N'-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]-thiourea"", ""N-methyl-N'-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]thiourea"", ""N-methyl-N'-[2-(5-methylimidazol-4-yl)methylthioethyl] thiourea"", '3-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea', '1-Methyl-3-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]thiourea Hydrochloride', ""N-Methyl-N'-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)thiourea #"", ""N-methyl-N'-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)thiourea"", '1-Methyl-3-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]thiourea;1-methyl-3-(2-((5-methyl-1H-imidazol-4-yl)methylthio)ethyl)thiourea', '34839-70-8', 'Metiamide', '34839-70-8']"	244.081639	1.3471	positive	mcebio	pluskal_mce_1D3_K24_id
FYXCIBJXJYBWPX-UHFFFAOYSA-N	FYXCIBJXJYBWPX	Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1	Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1	GNE-495	['GNE-495', '1449277-10-4', '8-Amino-N-[1-(Cyclopropylcarbonyl)azetidin-3-Yl]-2-(3-Fluorophenyl)-1,7-Naphthyridine-5-Carboxamide', '8-amino-N-(1-(cyclopropanecarbonyl)azetidin-3-yl)-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide', '8-amino-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide', '8-amino-N-(1-cyclopropanecarbonylazetidin-3-yl)-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide', '8-Amino-N-[1-(cyclopropylcarbonyl)-3-azetidinyl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide', 'CHEMBL3623138', 'SCHEMBL15161416', 'FYXCIBJXJYBWPX-UHFFFAOYSA-N', 'EX-A4635', 'ZHC27710', 'AKOS030568282', 'CS-5957', 'SB19186', 'AS-74702', 'HY-100343', 'C72748', 'A902641', 'Q27454866', '4P4', 'GNE-495', 'GNE-495', '1449277-10-4']	405.160103	1.1249399999999996	both	mcebio	pluskal_mce_1D3_K24_id
YEGFDJOAFMPJSE-UHFFFAOYSA-N	YEGFDJOAFMPJSE	CCc1cc(O)c(F)cc1-c1cc2c(cc1)c(-c1nc3c(CN(C4CCN(C)CC4)CC3)[nH]1)n[nH]2	CCc1cc(O)c(F)cc1-c1cc2c(cc1)c(-c1nc3c(CN(C4CCN(C)CC4)CC3)[nH]1)n[nH]2	JAK-IN-5	['JAK-IN-5', '2096999-92-5', 'CHEMBL4472655', 'SCHEMBL18787244', 'SCHEMBL21334344', 'EX-A6708', 'AKOS040733489', 'TS-07821', 'HY-111471', 'CS-0041555', '5-ethyl-2-fluoro-4-[3-[5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol', 'JAK-IN-5 (hydrochloride)', 'JAK-IN-5 hydrochloride', 'HY-111471A', 'MS-29487', 'CS-0128578', 'JAK-IN-5', 'JAK-IN-5 (hydrochloride)', None]	474.254338	2.6644	positive	mcebio	pluskal_mce_1D3_K24_id
IXSVOCGZBUJEPI-HTQYORAHSA-N	IXSVOCGZBUJEPI	COC1C=COC2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	Rifalazil	"['Rifalazil', 'KRM-1648', '129791-92-0', 'Benzoxazinorifamycin', 'Krm 1648', 'S1976TE8QK', ""3'-Hydroxy-5'-(4-isobutylpiperazinyl)benzoxazinorifamycin"", '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,12,21,23,25-Pentahydroxy-10-(4-isobutyl-1-piperazinyl)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-2,7-(epoxypentadeca(1,11,13)trienimino)-6H-benzofuro(4,5-a)phenoxazine-1(2H),6,15-trione 25-acetate', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate', ""3'-hydroxy-5'-(4-isobutyl-1-piperazinyl)benzoxazinorifamycin"", '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-Tetrahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11;.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-13-yl acetate', ""Rifamycin viii, 1',4-didehydro-1-deoxy-1,4-dihydro-3'-hydroxy-5'-(4-(2-methylpropyl)-1-piperazinyl)-1-oxo-"", 'Rifalazil [USAN:INN]', '[tetrahydroxy-(4-isobutylpiperazin-1-yl)-methoxy-heptamethyl-trioxo-[?]yl] acetate', 'ABI 1648', ""Rifamycin VIII, 1',4-didehydro-1-deoxy-1,4-dihydro-3'-hydroxy-5'-[4-(2-methylpropyl)-1-piperazinyl]-1-oxo-"", 'RLZ', 'RIFALAZIL [INN]', 'RIFALAZIL [MI]', 'Rifalazil (USAN/INN)', 'RIFALAZIL [USAN]', 'KRM-1648 and Yokuinin', 'UNII-S1976TE8QK', 'SCHEMBL76007', 'CHEMBL236297', 'KRM-1648 & MBST', 'ABI1648', 'CHEBI:188526', 'ABI-1648', 'BDBM50491559', 'KRM-1648 & Mao-Bushi-Saishin-To', 'DB04934', 'PA-1648', 'HY-105099', 'CS-0024983', 'D02550', 'KRM-1648 & Scretory leukocyte protease inhibitor', 'Q7333206', '(2S,20S,21S,22R,23R,24R,25S,26R,27S)-5,12,21,23-Tetrahydroxy-10-(4-isobutylpiperazin-1-yl)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate', ""1',4-DIDEHYDRO-1-DEOXY-1,4-DIHYDRO-3'-HYDROXY-5'-(4-(2-METHYLPROPYL)-1-PIPERAZINYL)-1-OXORIFAMYCIN VIII"", '2,7-(Epoxy[1,11,13]pentadecatrienoimino)-6H-benzofuro[4,5-a]phenoxazine-1,6,15(2H)-trione, 25-(acetyloxy)-5,12,21,23-tetrahydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)-1-piperazinyl]-, (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-', 'Acetic acid (1S,3E,5S,6R,7S,8R,9R,10R,11S,12S,13E,15Z)-24-(4-isobutyl-1-piperazinyl)-9,11,26,36-tetrahydroxy-5-methoxy-1,6,8,10,12,16,35-heptamethyl-17,32,38-trioxo-2,21,33-trioxa-18,28-diazahexacyclo[17.13.6.020,29.022,27.030,37.031,34]octatriacontane-3,13,15,19,22(27),23,25,28,30(37),31(34),35-undecene-7-yl ester', 'Rifalazil', 'Rifalazil', '129791-92-0']"	940.446988	5.011780000000004	positive	mcebio	pluskal_mce_1D3_K24_id
LLXVPTXOKTYXHU-UGGLCNOCSA-N	LLXVPTXOKTYXHU	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	Notoginsenoside Ft1	['Notoginsenoside Ft1', '155683-00-4', 'beta-D-Glucopyranoside, (3beta,12beta,20R)-12,20-dihydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->2)-', 'HY-N0910', 'MFCD22125013', 'AKOS037515008', 'MS-31713', '1ST184971', '(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5AR,7S,9AR,9BR,11R,11AR)-11-HYDROXY-1-[(2R)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-3A,3B,6,6,9A-PENTAMETHYL-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-7-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXANE-3,4,5-TRIOL', 'Notoginsenoside Ft1', 'Notoginsenoside Ft1', '155683-00-4']	916.539551	0.6123000000000058	both	mcebio	pluskal_mce_1D3_K24_id
WIJZXSAJMHAVGX-WIOPSUGQSA-N	WIJZXSAJMHAVGX	N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1	N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1	2070009-31-1	['2070009-31-1', '(R,S)-Ivosidenib', '(S)-N-((R)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', 'Ivosidenib, (R,S)-', 'NDE4ELL9MX', '(2R)-2-(2-chlorophenyl)-2-{1-[(2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidin-2-yl]-N-(5-fluoropyridin-3-yl)formamido}-N-(3,3-difluorocyclobutyl)acetamide', '(2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', '(R,S)-AG-120', '(2R)-2-(2-Chlorophenyl)-2-(1-((2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidin-2-yl)-N-(5-fluoropyridin-3-yl)formamido)-N-(3,3-difluorocyclobutyl)acetamide', '2-Pyrrolidinecarboxamide, N-((1R)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxo-, (2S)-', '2-Pyrrolidinecarboxamide, N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxo-, (2S)-', 'UNII-NDE4ELL9MX', 'SCHEMBL22463147', 'WIJZXSAJMHAVGX-WIOPSUGQSA-N', 'HY-18767A', 'NSC789711', 'AKOS032945034', 'CS-5389', 'NSC-789711', 'AS-75274', 'W18654', 'Diastereomer of Agios IDH1 Inhibitor, NSC 789102', '¨(R,S)-Ivosidenib', '2070009-31-1', '¨(R,S)-Ivosidenib', '2070009-31-1']	582.139401	3.453940000000002	both	mcebio	pluskal_mce_1D3_K24_id
ORFPWVRKFLOQHK-UHFFFAOYSA-N	ORFPWVRKFLOQHK	CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N	CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N	Amicarbazone	['Amicarbazone', '129909-90-6', '4-Amino-N-(tert-butyl)-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide', 'Amicarbazone [ISO]', '4-amino-N-tert-butyl-4,5-dihydro-3-isopropyl-5-oxo-1H-1,2,4-triazole-1-carboxamide', '1H-1,2,4-Triazole-1-carboxamide, 4-amino-N-(1,1-dimethylethyl)-4,5-dihydro-3-(1-methylethyl)-5-oxo-', '4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide', '4-Amino-N-(1,1-dimethylethyl)-4,5-dihydro-3-(1-methylethyl)-5-oxo-1H-1,2,4-triazole-1-carboxamide', '7FU145I60E', 'BAY314666;BAY-MKH 3586', 'Amicarbazone 100 microg/mL in Acetonitrile', '(E)-3-(4-t-butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide', 'BAY 314666', 'Dinamic', 'UNII-7FU145I60E', 'HSDB 7576', 'BAY314666', 'AMICARBAZONE [MI]', 'AMICARBAZONE [HSDB]', 'EC 603-373-3', 'SCHEMBL37139', 'BAY-MKH 3586', 'DTXSID3034329', 'CHEBI:132840', 'ORFPWVRKFLOQHK-UHFFFAOYSA-N', 'BCP31113', 'MFCD07364053', 'AKOS015898190', 'CS-3300', '4-amino-N-tert-butyl-5-oxo-3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide', 'AS-16096', 'HY-17513', 'NS00001668', 'Amicarbazone, PESTANAL(R), analytical standard', 'A888807', 'Q27225677', '4-amino-N-tert-butyl-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide', 'BAY314666; BAY-MKH 3586;BAY-314666; BAY-MKH3586;BAY 314666; BAY-MKH-3586', '4-Amino-4,5-dihydro-N-(1,1-dimethylethyl)-3-(1-methylethyl)-5-oxo-1H-1,2,4-triazole-1-carboxamide', '4-Amino-5-oxo-3-propan-2-yl-N-tert-butyl-1,2,4-triazole-1-carboxamide; 4-Amino-N-(1,1-dimethylethyl)-4,5-dihydro-3-(1-methylethyl)-5-oxo-1H-1,2,4-triazole-1-carboxamide;Amicarbazone', 'BAY-MKH3586', 'SB-208', 'FT-0713334', '19909-90-6', 'Amicarbazone', 'Amicarbazone', '19909-90-6']	241.153875	1.0833799999999998	positive	mcebio	pluskal_mce_1D3_K24_id
QKSDWSBGDVYRKQ-UHFFFAOYSA-N	QKSDWSBGDVYRKQ	Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1	Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1	KKL-10	['KKL-10', '952849-76-2', '5-bromo-N-(5-(p-tolyl)-1,3,4-oxadiazol-2-yl)thiophene-2-carboxamide', '5-bromo-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide', '5-bromo-N-[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide', 'KKL 10; KKL10', 'SCHEMBL17717028', 'KKL-10?', 'BCP28965', 'CNB84976', 'AKOS024959204', 'CS-6883', 'CID 16854524', 'MS-25796', 'HY-101865', 'G13839', 'F2473-0404', '5-Bromo-N-(5-p-tolyl-1,3,4-oxadiazol-2-yl)thiophene-2-carboxamide', 'KKL10', 'KKL 10', 'KKL-10', 'KKL-10', '952849-76-2']	362.96771	3.2512700000000017	positive	mcebio	pluskal_mce_1D3_K24_id
MRNMYWNBLVJWKG-UHFFFAOYSA-N	MRNMYWNBLVJWKG	NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1	NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1	862896-30-8	['862896-30-8', 'S 38093', 's38093 free', '4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzamide', 'S-38093', 's38093', '4-(3-(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)propoxy)benzamide', 'SCHEMBL3348406', 'HMS3886F12', 'BCP29144', 's8598', 'AKOS037515534', 'CCG-267363', 'CS-7716', 'BS-17670', 'HY-104003', 'D80591', 'S38093; S 38093', '4-(3-{octahydrocyclopenta[c]pyrrol-2-yl}propoxy)benzamide', '4-(3-{hexahydro-1H-cyclopenta[c]pyrrol-2-yl}propoxy)benzamide', '862896-30-8', 'S 38093', '862896-30-8']	288.183778	1.7691799999999995	positive	mcebio	pluskal_mce_1D3_L1_id
HXYVTAGFYLMHSO-UHFFFAOYSA-N	HXYVTAGFYLMHSO	CCCCCCCCCCCCCCCC(=O)NCCO	CCCCCCCCCCCCCCCC(=O)NCCO	Palmitoylethanolamide	['Palmitoylethanolamide', 'Palmidrol', '544-31-0', 'N-(2-Hydroxyethyl)hexadecanamide', 'Palmitoyl ethanolamide', 'Palmitamide MEA', 'Impulsin', 'N-(2-Hydroxyethyl)palmitamide', 'N-palmitoylethanolamine', 'Hydroxyethylpalmitamide', 'Palmitic acid monoethanolamide', 'Loramine P 256', 'Palmitoyl-EA', 'palmitylethanolamide', 'Palmidrolum', 'HEXADECANAMIDE, N-(2-HYDROXYETHYL)-', 'Palmidrol [INN]', 'Monoethanolamine palmitic acid amide', 'Levagen', 'Anandamide (16:0)', 'N-palmitoyl ethanolamine', 'palmitic monoethanolamide', 'Palmdrol prodes', 'N-hexadecanoylethanolamine', 'Palmitinsaeure-beta-hydroxyethylamid', 'NSC 23320', 'hexadecanoyl ethanolamide', 'MFCD00020562', 'NSC-23320', 'N-hexadecanoyl-ethanolamine', 'N(2-hydroxyethyl)palmitide', '6R8T1UDM3V', 'N(2-hydroxyethyl) palmitide', 'N-(2-hydroxyethyl)-palmitide', 'DTXSID4042254', 'CHEBI:71464', 'FSD-201', 'Palmidrol (INN)', 'AM 3112', 'NCGC00015793-03', 'AM 3112;Loramine P 256;Mackpeart DR 14V', 'DTXCID2022254', 'MimyX', 'Palmidrolum [INN-Latin]', 'CAS-544-31-0', 'SR-01000076055', 'EINECS 208-867-9', 'UNII-6R8T1UDM3V', 'N-(2-hydroxyethyl) hexadecanamide', 'PEA (Chemical)', 'Hexadecanamide,N-(2-hydroxyethyl)-', 'Anandamide C16:0', 'Palmitoylethanolamid?e', '2-Palmitoylaminoethanol', 'Palmdrol prodes (TN)', 'Tocris-0879', 'n-palmitoyl ethanolamide', 'N-hexadecyl-ethanolamine', 'PALMIDROL [MI]', 'Lopac-P-0359', 'PALMIDROL [MART.]', 'Palmityoletanolamide (PEA)', '2-PALMITAMIDOETHANOL', 'PALMIDROL [WHO-DD]', 'CBiol_002043', 'Lopac0_000905', 'BSPBio_001454', 'KBioGR_000174', 'KBioSS_000174', 'MLS002153421', 'SCHEMBL120518', 'PALMITAMIDE MEA [INCI]', 'BML2-B10', 'CHEMBL417675', 'GTPL3622', 'am-3112', 'Palmidrol|N-palmitoylethanolamine', 'SCHEMBL19511663', 'BDBM29083', 'KBio2_000174', 'KBio2_002742', 'KBio2_005310', 'KBio3_000347', 'KBio3_000348', 'Bio1_000329', 'Bio1_000818', 'Bio1_001307', 'Bio2_000174', 'Bio2_000654', 'HMS1361I16', 'HMS1791I16', 'HMS1989I16', 'HMS2234L19', 'HMS3264C10', 'HMS3266N08', 'HMS3374K03', 'HMS3402I16', 'HMS3411B14', 'HMS3649L03', 'HMS3675B14', 'Pharmakon1600-01506156', 'BCP29005', 'CS-D1253', 'NAE 16:0', 'NSC23320', 'Tox21_110222', 'ANA(16:0)', 'LMFA08040013', 'NAE(16:0)', 'NSC760371', 's4708', 'STL454872', 'AKOS002676363', 'Tox21_110222_1', 'CCG-204987', 'DB14043', 'LP00905', 'NSC-760371', 'SDCCGSBI-0050880.P002', 'IDI1_033924', 's10398', 'SCI-110 component palmitoylethanolamide', 'NCGC00015793-01', 'NCGC00015793-02', 'NCGC00015793-04', 'NCGC00015793-05', 'NCGC00015793-06', 'NCGC00015793-07', 'NCGC00015793-08', 'NCGC00015793-09', 'NCGC00015793-10', 'NCGC00015793-12', 'NCGC00024840-01', 'NCGC00024840-02', 'NCGC00024840-05', 'NCGC00024840-06', 'NCGC00024840-07', 'NCGC00024840-08', 'NCGC00024840-09', 'AS-14094', 'HY-20685', 'PALMITOYLETHANOLAMIDE [NFLIS-DRUG]', 'SMR000058371', 'SY211643', 'Hexadecanoic acid (2-hydroxy-ethyl)-amide', 'EU-0100905', 'NS00013930', 'P2670', 'D08328', 'EN300-311967', 'P 0359', 'AB00918319_06', 'A904411', 'Q2159860', 'SR-01000076055-1', 'SR-01000076055-3', 'SR-01000076055-7', 'BRD-K68095457-001-04-4', 'Z2242151306', 'Mackpeart DR 14V', 'Palmitoylethanolamide-[d4]', 'FT-0778178', 'Palmitoylethanolamide', 'Impulsin', '544-31-0']	299.282429	4.576200000000004	both	mcebio	pluskal_mce_1D3_L1_id
KGERZPVQIRYWRK-GDLZYMKVSA-N	KGERZPVQIRYWRK	Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n(C(c4ccccc4)C4CCOCC4)c3c2)n(C)nn1	Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1	BMS-986158	['BMS-986158', '1800340-40-2', '(S)-2-(3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-5H-pyrido[3,2-b]indol-7-yl)propan-2-ol', 'Bet inhibitor BMS-986158', 'BMS986158', 'X8BW0MQ5PI', '2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol', '2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol', 'Ezobresib', 'BMS 986158', 'EZOBRESIB [USAN]', 'UNII-X8BW0MQ5PI', 'CHEMBL4297458', 'SCHEMBL16861831', 'GTPL11757', 'KGERZPVQIRYWRK-GDLZYMKVSA-N', 'BDBM296947', 'BDBM297146', '2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-5-[oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]propan-2-ol', 'AXC34040', 'EX-A2678', 'US10112941, Example 54', 'US10112941, Example 90', 'NSC801230', 's9691', 'US10112941, Example 262', 'AKOS040741393', 'CS-7497', 'DB15435', 'NSC-801230', 'compound 18 [PMID: 34543572]', 'AC-36650', 'MS-29213', 'HY-101567', 'G16111', 'Q29208626', '2-[3-(3,5-dimethyl-1,2,3-triazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol', '2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol', '5H-Pyrido(3,2-b)indole-7-methanol, 3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-alpha,alpha-dimethyl-5-((S)-phenyl(tetrahydro-2H-pyran-4-yl)methyl)-', '5H-Pyrido[3,2-b]indole-7-methanol, 3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-a,a-dimethyl-5-[(S)-phenyl(tetrahydro-2H-pyran-4-yl)methyl]-', 'YWA', '5H-PYRIDO(3,2-B)INDOLE-7-METHANOL, 3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-.ALPHA.,.ALPHA.-DIMETHYL-5-((S)-PHENYL(TETRAHYDRO-2H-PYRAN-4-YL)METHYL)-', 'BMS-986158', 'BMS-986158', '1800340-40-2']	495.263425	4.135830000000002	both	mcebio	pluskal_mce_1D3_L1_id
AHJUHHDDCJQACA-UHFFFAOYSA-N	AHJUHHDDCJQACA	COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1	COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1	Encequidar	['Encequidar', '849675-66-7', 'HM-30181', 'HM30181', 'HM-30181-A', 'Pgp inhibitor hm30181ak', 'Encequidar [USAN]', 'HM30181AK', 'K4I4I996O4', 'HM 30181A', '4-Oxo-4H-chromene-2-carboxylic acid (2-(2-4-(2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl)-phenyl-2H-tetrazol-5-yl)-4,5-dimethoxy-phenyl)-amide', 'N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide', '4H-1-Benzopyran-2-carboxamide, N-[2-[2-[4-[2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-2H-tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxo-', 'N-(2-(2-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide', 'N-[2-[2-[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-2H-tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxo-4H-1-benzopyran-2-carboxamide', 'UNII-K4I4I996O4', 'AHJUHHDDCJQACA-UHFFFAOYSA-N', '4H-1-BENZOPYRAN-2-CARBOXAMIDE, N-(2-(2-(4-(2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLINYL)ETHYL)PHENYL)-2H-TETRAZOL-5-YL)-4,5-DIMETHOXYPHENYL)-4-OXO-', 'V5Q', 'ENCEQUIDAR [INN]', 'Encequidar (USAN/INN)', 'HM-30181 free base', 'Encequidar (HM30181)', 'HM30181(Encequidar)?', 'ENCEQUIDAR [WHO-DD]', 'CHEMBL4594298', 'SCHEMBL13822558', 'EX-A3429A', 'GTPL12787', 'DTXSID501100387', 'BCP25240', 'ZIB67566', 'BDBM50567579', 'MFCD25976625', 's3431', 'WHO 10861', 'AKOS025396246', 'CS-6194', 'DB14070', 'HM30181;HM30181A', 'SB18921', 'AC-36564', 'AS-35283', 'HY-13646', 'P-GLYCOPROTEIN INHIBITOR HM30181AK', 'NS00072886', 'D11782', 'Oraxol (encequidar methanesulfonate + paclitaxel)', 'A857803', 'Oratecan (encequidar methanesulfonate + irinotecan)', 'Q27281950', '4-oxo-4H-chromen-2-carboxylic acid [2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenyl}-2H-tetrazol-5-yl)-4,5-dimethoxy-phenyl]-amide', 'N-(2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide', 'N-[2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl}-1,2,3,4-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide', 'HM30181A', 'Encequidar', 'Encequidar', '849675-66-7']	688.264547	2.775550000000001	missing	mcebio	pluskal_mce_1D3_L1_id
FCKJZIRDZMVDEM-UHFFFAOYSA-N	FCKJZIRDZMVDEM	COc1c(OC)c2nc(=NC(=O)c3cnccc3)n3CCNc3c2cc1	COc1c(OC)c2nc(=NC(=O)c3cnccc3)n3CCNc3c2cc1	PIK-90	['PIK-90', '677338-12-4', 'PIK90', 'N-(7,8-dimethoxy-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)nicotinamide', 'CID 6857685', 'N-(7,8-Dimethoxy-2,3-dihydroimidazo-[1,2-c]quinazolin-5-yl)nicotinamide', 'N-(7,8-dimethoxy-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)pyridine-3-carboxamide', 'PIK 90', 'N-(2,3-Dihydro-7,8-dimethoxyimidazo[1,2-c]quinazolin-5-yl)nicotinamide', 'N-{7,8-dimethoxy-2H,3H-imidazo[1,2-c]quinazolin-5-yl}pyridine-3-carboxamide', 'PI 3-K inhibitor IX', 'SCHEMBL83685', 'CHEMBL1241857', 'BDBM81368', 'CHEBI:95331', 'DTXSID40425899', 'BCPP000105', 'HMS2043A14', 'HMS3244E09', 'HMS3244E10', 'HMS3244F09', 'BCP01905', 'EX-A2136', 'AKOS025117578', 'CS-0172', 'SB19249', 'NCGC00238454-02', 'NCGC00238454-10', 'AC-32791', 'AS-16224', 'HY-12030', 'S1187', 'E98855', 'J-523142', 'BRD-K99818283-001-01-8', 'Q27167207', 'PI 3-K inhibitor IX, PIK-90 - CAS 677338-12-4', 'N-(2,3-Dihydro-7,8-dimethoxyimidazo[1,2-c]quinazolin-5-yl)-3-pyridinecarboxamide', 'N-(2,3-Dihydro-7,8-dimethoxyimidazo[1,2-c]quinazolin-5-yl)-3-pyridinecarboxamide;', 'N-(7,8-dimethoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene)pyridine-3-carboxamide', 'N-(7,8-dimethoxy-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)-3-pyridinecarboxamide', 'N-{7,8-dimethoxy-1H,2H,3H-imidazo[1,2-c]quinazolin-5-ylidene}pyridine-3-carboxamide', 'FT-0761424', 'N-(7,8-Dimethoxy-2,3-dihydroimidazo[1,2-c]quinazoline-5-yl)-3-pyridinecarboxamide', 'PIK-90', 'PIK-90', '677338-12-4']	351.133139	0.7264299999999997	positive	mcebio	pluskal_mce_1D3_L1_id
AKCRNFFTGXBONI-UHFFFAOYSA-N	AKCRNFFTGXBONI	CCC(=O)N1CCN(c2c(C(F)(F)F)cc(-n3c(=O)ccc4cnc5ccc(-c6cc7ccccc7nc6)cc5c43)cc2)CC1	CCC(=O)N1CCN(c2c(C(F)(F)F)cc(-n3c(=O)ccc4cnc5ccc(-c6cc7ccccc7nc6)cc5c43)cc2)CC1	Torin 1	['Torin 1', '1222998-36-8', 'Torin-1', 'Torin1', '1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one', '1-[4-[4-(1-Oxopropyl)-1-piperazinyl]-3-(trifluoromethyl)phenyl]-9-(3-quinolinyl)benzo[h]-1,6-naphthyridin-2(1H)-one', 'CHEMBL1256459', 'CHEBI:84327', '1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one', 'C35H28F3N5O2', '1-[4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one', 'K9HTV88VQZ', 'MLS003230943', 'GTPL8004', 'SCHEMBL7919574', 'DTXSID40678621', 'EX-A397', 'AKCRNFFTGXBONI-UHFFFAOYSA-N', 'HMS3265O03', 'HMS3265O04', 'HMS3265P03', 'HMS3265P04', 'BCP02504', 'BDBM50328584', 'HB2253', 'MFCD18782653', 's2827', 'AKOS024458054', 'CCG-270213', 'CS-0237', 'SB19258', 'NCGC00263215-01', 'NCGC00263215-02', 'NCGC00263215-06', 'NCGC00263215-11', 'AC-31516', 'AS-55924', 'HY-13003', 'SMR001913508', 'DB-062025', 'N11383', 'Torin 1 is known as a selective mTOR inhibitor.', 'A850038', 'J-504118', 'Q27089007', '1-[4-[4-(1-Oxopropyl)-1-piperazinyl ]-3-(trifluoromethyl)phenyl]-9-(3-quinolinyl)-benz o[h]-1,6-naphthyridin-2(1H)-one', '1-[4-[4-(1-Oxopropyl)-1-piperazinyl]-3-(trifluoromethyl)phenyl]-9-(3-quinolinyl)-benzo[H]-1,6-naphthyridin-2(1H)-one', 'FT-0675299', 'Torin 1', 'Torin 1', '1222998-36-8']	607.21951	5.4407800000000055	positive	mcebio	pluskal_mce_1D3_L1_id
HARGZZNYNSYSGJ-JTQLQIEISA-N	HARGZZNYNSYSGJ	Cc1c2ccc3c(C(=O)C(=O)C4=C3OCC4C)c2ccc1	Cc1c2ccc3c(C(=O)C(=O)C4=C3OC[C@@H]4C)c2ccc1	Dihydrotanshinone I	['Dihydrotanshinone I', '87205-99-0', '15,16-dihydrotanshinone I', 'DihydrotanshinoneI', '(-)-Dihydrotanshinone I', 'Dihydrotanshinone-I', 'Tanshinone I, dihydro-', 'HSDB 8105', 'UNII-562G9360V6', '562G9360V6', 'DTXSID20236187', 'DIHYDROTANSHINONE I, (-)-', '(1R)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione', '(1R)-1,6-Dimethyl-1,2-dihydrophenanthro(1,2-b)furan-10,11-dione', '(R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione', 'PHENANTHRO(1,2-B)FURAN-10,11-DIONE, 1,2-DIHYDRO-1,6-DIMETHYL-, (1R)-', 'SR-05000002191', '15,16-dihydrotanshinone-I', '(1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione', '4m0e', 'Dihydrotanshinone  centn', 'CHEMBL227075', 'SCHEMBL13049977', 'DTXCID20158678', 'CHEBI:149872', 'HARGZZNYNSYSGJ-JTQLQIEISA-N', 'HY-N0360', 'BDBM50423877', 'MFCD28016070', 's9020', 'AKOS032962078', 'CCG-208567', 'Dihydrotanshinone I, >=98% (HPLC)', 'NCGC00163651-01', 'NCGC00163651-06', 'D5379', 'A862726', 'SR-05000002191-2', 'SR-05000002191-3', 'Q21099654', 'DIHYDROTANSHINONE (CONSTITUENT OF CHINESE SALVIA)', 'DIHYDROTANSHINONE (CONSTITUENT OF CHINESE SALVIA) [DSC]', '(-)-1,2-Dihydro-1,6-dimethylphenanthro[1,2-b]furan-10,11-dione;1,6-Dimethyl-1,2,10,11-tetrahydrophenanthro[1,2-b]furan-10,11-dione;4,17-Dimethyl-15-oxagona-1,3,5(10),6,8,13-hexene-11,12-dione;15,16-Dihydrotanshine I;1,6-DiMethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione', 'DIHYDROTANSHINONE', 'DHTS', 'Dihydrotanshinone 1', 'Dihydrotanshinone I', 'Dihydrotanshinone 1', '87205-99-0']	278.094294	2.6984700000000013	positive	mcebio	pluskal_mce_1D3_L1_id
WVTKBKWTSCPRNU-KYJUHHDHSA-N	WVTKBKWTSCPRNU	COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c(c3)Oc3c(OC)c(OC)cc4c3C(C2)N(C)CC4)CCN1C	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(c3)Oc3c(OC)c(OC)cc4c3[C@H](C2)N(C)CC4)CCN1C	tetrandrine	"['tetrandrine', '518-34-3', 'D-Tetrandrine', '(+)-Tetrandrine', 'Tetrandrin', 'Fanchinine', 'Sinomenine A', '(S,S)-Tetrandrine', 'hanjisong', 'DL-Tetrandine', 'NSC-77037', 'Hanfangchin A', 'NSC 77037', '(+-)-Tetrandine', '(S,S)-(+)-Tetrandrine', 'CHEBI:49', '23495-89-8', '(+/-)-Tetrandrine', 'NSC77037', 'NSC91771', 'Tetrandrine, (+/-)-', 'VS4W77H3SD', 'dl-Tetrandrine', 'MLS002153946', '29EX23D5AJ', 'NSC-91771', '(11S,31S)-16,36,37,54-tetramethoxy-12,32-dimethyl-11,12,13,14,31,32,33,34-octahydro-2,6-dioxa-1(7,1),3(8,1)-diisoquinolina-5(1,3),7(1,4)-dibenzenacyclooctaphane', ""(1beta)-6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman"", 'SMR000445630', ""Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1beta)-"", '(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene', ""(1.beta.)-6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman"", 'd-Tetrandr', 'CCRIS 2705', 'S-(+)-Tetrandrine', 'tetramethoxy(dimethyl)[?]', 'Tetrandrine(Fanchinine)', 'NSC-77037;d-Tetrandrine', 'S,S-(+)-Tetrandrine', 'SR-01000779899', 'TETRANDRINE, (DL)', 'BRN 0877811', 'UNII-29EX23D5AJ', 'Tetrandine', 'DL-Tetandrine', 'MFCD08689909', 'Tetrandrine,(S)', 'NSC 91771', 'FANCHININ', '(+/-)-Tetrandine', 'Spectrum_000315', '(.+-.)-Tetrandrine', 'SpecPlus_000661', 'TETRANDRINE, D-', 'Tetrandrine (Fanchinine)', 'TETRANDRINE [MI]', 'Prestwick0_000670', 'Prestwick1_000670', 'Prestwick2_000670', 'Prestwick3_000670', 'Spectrum2_000025', 'Spectrum3_000659', 'Spectrum4_000619', 'Spectrum5_001366', 'TETRANDRINE [INCI]', 'UNII-VS4W77H3SD', 'CBiol_001914', 'SCHEMBL20119', 'BSPBio_000739', 'BSPBio_001479', 'BSPBio_002297', 'KBioGR_000199', 'KBioGR_001178', 'KBioSS_000199', 'KBioSS_000795', 'TETRANDRINE [WHO-DD]', 'TETRANDRINE, (+)-', '2-27-00-00889 (Beilstein Handbook Reference)', 'MLS000728516', 'DivK1c_006757', 'SPECTRUM1504185', 'SPBio_000089', 'SPBio_002660', 'AMY507', 'BPBio1_000813', 'CHEMBL176045', 'GTPL11859', 'KBio1_001701', 'KBio2_000199', 'KBio2_000795', 'KBio2_002767', 'KBio2_003363', 'KBio2_005335', 'KBio2_005931', 'KBio3_000397', 'KBio3_000398', 'KBio3_001517', 'BRD8237', 'DTXSID10178062', 'DTXSID70881383', 'WVTKBKWTSCPRNU-KYJUHHDHSA-N', 'Bio1_000200', 'Bio1_000689', 'Bio1_001178', 'Bio2_000199', 'Bio2_000679', 'HMS1361J21', 'HMS1570E21', 'HMS1791J21', 'HMS1989J21', 'HMS2097E21', 'HMS2232C06', 'HMS3402J21', 'BRD-8237', 'BDBM50478473', 'CA-260', 'CCG-38342', 'HSCI1_000014', 'AKOS004119881', 'AC-7987', 'DB14066', 'FF-0019', 'SDCCGMLS-0066758.P001', 'IDI1_033949', 'NCGC00017376-02', 'NCGC00017376-03', 'NCGC00017376-04', 'NCGC00017376-05', 'NCGC00017376-06', 'NCGC00017376-10', 'NCGC00017376-12', 'NCGC00142549-01', 'NCGC00142549-02', 'NCGC00142549-03', 'NCGC00142549-04', 'NCGC00182717-01', 'AS-15343', 'HY-13764', 'NCI60_041696', 'NCI60_042029', 'BCP0726000284', 'AB00513883', 'CS-0007782', 'NS00071807', 'S2403', 'T3321', 'C09654', 'A934539', 'Q-100580', 'Q7706612', 'SR-01000779899-5', 'SR-01000779899-6', 'SR-01000779899-7', 'SR-01000779899-9', 'Tetrandrine, analytical standard, for drug analysis', 'BRD-K08078237-001-07-3', 'BRD-K08078237-001-13-1', 'Tetrandrine, European Pharmacopoeia (EP) Reference Standard', ""Berbaman,6',7,12-tetramethoxy-2,2'-dimethyl-, (1.beta.)-"", ""6,6',7,12-TETRAMETHOXY-2,2'-DIMETHYL-1-BETA-BERBAMAN"", ""Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1-beta)-"", ""Berbaman,6',7,12-trtramethoxy-2,2'-dimethyl-, (1.beta.)-(PM)-"", ""(1BETA,1'XI)-6,6',7,12-TETRAMETHOXY-2,2'-DIMETHYLBERBAMAN"", ""Berbaman, 6,6',7,12-trtramethoxy-2,2'-dimethyl-, (1beta)-(+-)-"", ""Berbaman, 6,6',7,12-trtramethoxy-2,2'-dimethyl-, (1beta)-(PM)-"", ""BERBAMAN, 6,6',7,12-TETRAMETHOXY-2,2'-DIMETHYL-, (1.BETA.)-(+/-)-"", '(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyc lo[22.6.2.2<3,6>.1<8,12>.1<14,18>.0<22,36>.0<27,31>]hexatriaconta-3(33),4,6(34 ),8(35),9,11,18(36),19,21,24,26,31-dodecaene', ""16H-1,24:6,9-DIETHENO-11,15-METHENO-2H-PYRIDO(2',3':17,18)(1,11)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE, 3,4,4A,5,16A,17,18,19-OCTAHYDRO-12,21,22,26-TETRAMETHOXY-4,17-DIMETHYL-, (4AR,16AR)-REL-"", ""16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-, (4aS,16aS)-"", '916770-74-6', 'Tetrandrine - Fanchinine', 'BBL029400', 'STK801908', 'tetrandrine', 'Tetrandrine', '518-34-3']"	622.304287	3.134860000000001	positive	mcebio	pluskal_mce_1D3_L1_id
LEVMMUZFAXTJOJ-UHFFFAOYSA-N	LEVMMUZFAXTJOJ	CCN(CC)c1cc2c(cc1)cc(C(=O)N1CCN(C(=O)C3=Cc4c(cccc4Br)S3(=O)=O)CC1)c(=O)o2	CCN(CC)c1cc2c(cc1)cc(C(=O)N1CCN(C(=O)C3=Cc4c(cccc4Br)S3(=O)=O)CC1)c(=O)o2	STAT3-IN-3	['STAT3-IN-3', '2361304-26-7', '3-[4-(4-bromo-1,1-dioxo-1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-7-(diethylamino)chromen-2-one', '3-(4-(4-Bromo-1,1-dioxidocinnamoyl)piperazine-1-carbonyl)-7-(diethylamino)-2H-chromen-2-one', 'CHEMBL4471915', 'AKOS040739175', 'MS-30613', 'HY-128588', 'CS-0095957', 'G16798', 'STAT3-IN-3', 'STAT3-IN-3', '2361304-26-7']	599.072569	3.3879300000000026	positive	mcebio	pluskal_mce_1D3_L1_id
KPOOEJJPTYXNTN-UHFFFAOYSA-P	KPOOEJJPTYXNTN	C[n+]1cc(NC(=O)c2nc(C(=O)Nc3cc4ccccc4[n+](C)c3)ccc2)cc2ccccc21	C[n+]1cc(NC(=O)c2nc(C(=O)Nc3cc4ccccc4[n+](C)c3)ccc2)cc2ccccc21	360A	"['360A', '794458-56-3', 'CHEMBL409247', '360 A', '2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide', 'SCHEMBL14379887', 'BDBM50376747', 'AKOS030526903', 'CS-1440', 'NCGC00390547-02', 'HY-15595', 'PD101480', 'A914291', ""3,3'-[2,6-Pyridinediylbis(carbonylimino)]bis[1-methylquinolinium]"", ""3,3'-((Pyridine-2,6-dicarbonyl)bis(azanediyl))bis(1-methylquinolin-1-ium)"", '1-methyl-3-{6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]pyridine-2-amido}quinolin-1-ium', 'LWQ', 'A14975', '737763-37-0', '360A (iodide)', '360A iodide', '360-A', '2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;diiodide', '360 A iodide', 'GLXC-15040', 'HY-15595A', 'CS-1560', 'MS-31175', 'A14976', 'F84966', 'A920271', '(2,6-N,N?-Methyl-quinolinio-3-yl)-pyridine dicarboxamide', ""3,3'-((pyridine-2,6-dicarbonyl)bis(azanediyl))bis(1-methylquinolin-1-ium) iodide"", '360A', '360A (iodide)', '737763-37-0']"	449.184078	1.81412	missing	mcebio	pluskal_mce_1D3_L1_id
UXLUNMKSQUMWLH-UHFFFAOYSA-N	UXLUNMKSQUMWLH	N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1	N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1	BMT-145027	['BMT-145027', '2018282-44-3', 'CHEMBL3951341', 'CID 129012190', '3-[4-Chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile', 'EX-A1657', 'BDBM50201557', 'AKOS032960382', 'CS-6911', 'MS-27873', 'HY-100728', 'G16088', 'BMT-145027', 'BMT-145027', '2018282-44-3']	438.085909	5.360590000000004	both	mcebio	pluskal_mce_1D3_L2_id
DYLGFOYVTXJFJP-MYYYXRDXSA-N	DYLGFOYVTXJFJP	CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1	CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1	Lumefantrine	['Lumefantrine', 'Benflumetol', '82186-77-4', 'dl-Benflumelol', 'Lumefantrine, (+)-', 'Lumefantrine, (-)-', 'benflumelol', '(Z)-2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol', 'D-Benflumelol', 'L-Benflumelol', 'GNF-Pf-1971', '2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol', '2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol', 'CPG-56695', 'ZUV4B00D9P', '(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol', '01NP22J3SV', '120583-70-2', '120583-71-3', 'DTXSID3046663', 'CHEBI:156095', 'F38R0JR742', 'MFCD05662268', 'NCGC00167490-01', '2-Dibutylamino-1-[2,7-dichloro-9-(4-chloro-benzylidene)-9H-fluoren-4-yl]-ethanol', '2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (9Z)-(+)-', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (9Z)-(-)-', 'C30H32Cl3NO', 'DTXCID1026663', '2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol', 'CAS-82186-77-4', 'Lumefantrinum', 'Lumefruntrine', 'UNII-F38R0JR742', 'Lumefantrine [USAN:INN:BAN]', '204133-10-8', 'LUMEFANTRINE [MI]', 'LUMEFANTRINE [INN]', 'LUMEFANTRINE [JAN]', 'UNII-ZUV4B00D9P', 'LUMEFANTRINE [HSDB]', 'LUMEFANTRINE [USAN]', '(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha((dibutylamino)methyl)fluorene-4-methanol', '2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl]ethanol', 'LUMEFANTRINE [VANDF]', 'UNII-01NP22J3SV', 'Benflumetol, CPG-56695', 'LUMEFANTRINE [MART.]', '(9Z)-2,7-Dichloro-9-[(4-chlorophenyl)methylene]-alpha-[(dibutylamino)methyl]-9H-fluorene-4-methanol', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (Z)-', 'MLS003899226', 'CHEMBL38827', 'LUMEFANTRINE [USP-RS]', 'LUMEFANTRINE [WHO-DD]', 'LUMEFANTRINE [WHO-IP]', 'SCHEMBL127331', 'Lumefantrine (JAN/USP/INN)', 'GTPL9969', 'HMS3260F22', 'LUMEFANTRINE [ORANGE BOOK]', 'Lumefantrine for system suitability', 'AMY22191', 'HY-B0803', 'LUMEFANTRINE [USP MONOGRAPH]', 'Tox21_112491', 'Tox21_500270', 'COARTEM COMPONENT LUMEFANTRINE', 'LUMEFANTRINUM [WHO-IP LATIN]', 's3746', 'AKOS015918181', 'Tox21_112491_1', 'AC-4542', 'CCG-221574', 'CS-5130', 'DB06708', 'HS-0098', '2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylene]fluoren-4-yl]ethanol', 'LUMEFANTRINE COMPONENT OF COARTEM', 'NCGC00167490-03', 'NCGC00167490-05', 'NCGC00260955-01', 'SMR002543514', 'CS-0368446', 'L0256', 'NS00001819', 'D03821', 'EN300-781170', 'Q904464', 'Lumefantrine, United States Pharmacopeia (USP) Reference Standard', '(Z)-2-(dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethan-1-ol', '(+/-)-2,7-DICHLORO-9-((Z)-P-CHLOROBENZYLIDENE)-.ALPHA.((DIBUTYLAMINO)METHYL)FLUORENE-4-METHANOL', '(+/-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol', '(1rs)-2-(dibutylamino)-1-[(z)-2,7-dichloro-9-(4-chlorobenzylidene)-9h-fluoren-4-yl]ethanol', '(9Z)-2,7-Dichloro-9-[(4-chlorophenyl)methylene]-?-[(dibutylamino)methyl]-9H-fluorene-4-methanol', '(9Z)-2,7-Dichloro-9-[(4-chlorophenyl)methylene]-alpha-[(dibutylamino)methyl]-9H-fluoren-4-methanol', '2-DIBUTYLAMINO-1-(2,7-DICHLORO-9-(1-(4-CHLOROPHENYL)METH-(Z)-YLIDENE)-9H-FLUOREN-4-YL)ETHANOL', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (9Z)-(+)-', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (9Z)-(-)-', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (Z)-', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (Z)-(+)-', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (Z)-(-)-', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (Z)-(+)-', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (Z)-(-)-', '9H-Fluorene-4-methanol, 2,7-dichloro-9-[(4-chlorophenyl)methylene]-?-[(dibutylamino)methyl]-, (9Z)- (9CI); 9H-Fluorene-4-methanol, 2,7-dichloro-9-[(4-chlorophenyl)methylene]-?-[(dibutylamino)methyl]-, (Z)-; Benflumelol; Benflumetol; Lumefantrine; dl-Benflumelol', 'BBL030364', 'STL373579', 'J3.642.651I', '2-(Dibutylamino)-1-[(Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluorene-4-yl]ethanol', 'Lumefantrine', 'Lumefantrine', '82186-77-4']	527.154948	8.552840000000005	positive	mcebio	pluskal_mce_1D3_L2_id
BZAWLSZPOBGURT-UHFFFAOYSA-N	BZAWLSZPOBGURT	COC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4c5c(S(=O)(=O)O)cccc5ccc4)cc3)cc2)cc1	COC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4c5c(S(=O)(=O)O)cccc5ccc4)cc3)cc2)cc1	DRI-C21045	"['DRI-C21045', '2101765-81-3', 'CHEMBL4080373', 'SCHEMBL19020632', 'AKOS040733023', ""8-(4'-(4-(Methoxycarbonyl)benzamido)biphenyl-4-ylcarboxamido)naphthalene-1-sulfonic acid"", 'MS-30417', 'CID 129275747', 'HY-120323', 'CS-0077584', 'DRI-C21045 (DRI C21045)', 'G16976', '8-[[4-[4-[(4-Methoxycarbonylbenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid', ""8-(4'-(4-(Methoxycarbonyl)benzamido)-[1,1'-biphenyl]-4-carboxamido)naphthalene-1-sulfonic acid"", 'DRI-C21045', 'DRI-C21045', '2101765-81-3']"	580.130422	4.202900000000002	negative	mcebio	pluskal_mce_1D3_L2_id
ZTNQNZDNHUAVEI-UHFFFAOYSA-N	ZTNQNZDNHUAVEI	Cc1nc2c(cc(-c3c(Nc4ccccn4)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc2)s1	Cc1nc2c(cc(-c3c(Nc4ccccn4)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc2)s1	MAT2A inhibitor	['MAT2A inhibitor', '2201057-10-3', 'MAT2A inhibitor 1', '6-(2-methyl-1,3-benzothiazol-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one', '6-(2-methylbenzo[d]thiazol-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)pyrazolo[1,5-a]pyrimidin-7(4H)-one', 'CHEMBL4581539', 'SCHEMBL19924486', 'BCP30524', 'BND05710', 'EX-A3133', 'AKOS040742101', 'VC-7103', 'MS-29750', 'HY-112131', 'CS-0043446', 'D80579', 'MDK-7103; MDK7103; MDK 7103', 'MAT2A inhibitor', 'MAT2A inhibitor 1', '2201057-10-3']	526.15758	5.381590000000004	negative	mcebio	pluskal_mce_1D3_L2_id
WNRZHQBJSXRYJK-UHFFFAOYSA-N	WNRZHQBJSXRYJK	NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1	NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1	Carboxyamidotriazole	['Carboxyamidotriazole', '99519-84-3', '5-amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide', 'CAI', 'L651582', 'L-651582', 'NSC-609974', 'L 651582', '5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide', 'NSC609974', 'MLS003373924', '6ST3ZF52WB', 'Carboxyamido-triazole', 'L-651582;CAI', '5-Amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-1H-1,2,3-triazole-4-carboxamide', 'SMR002048715', '1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-', '4-CAI', 'L-651,582', 'UNII-6ST3ZF52WB', 'NSC 609974', 'CCRIS 9404', 'Carboxiamidotriazol', '5-amino-1-(4-(4-chlorobenzoyl)-3,5-dichlorobenzyl)-1,2,3-triazole-4-carboxamide', '5-amino-1-(4-[4-chlorobenzoyl]-3,5-dichlorobenzyl)-1,2,3-triazole-4-carboxamide', '5-amino-1-[4-(4-chlorobenzoyl)-3,5-dichlorobenzyl]-1,2,3-triazole-4-carboxamide', '1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-', '5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide', 'NCIStruc1_001699', 'NCIStruc2_001836', 'SCHEMBL18866', 'MLS006010700', 'CHEMBL95431', 'cid_108144', 'MERCK L651582', 'BDBM97191', 'DTXSID40244108', 'RFE-007', 'WNRZHQBJSXRYJK-UHFFFAOYSA-N', 'CCG-37684', 'NCGC00014926', 'NCI609974', 'AKOS024457417', 'Carboxyamidotriazole, >=98% (HPLC)', 'AC-6332', 'DB11960', 'SB17291', 'NCGC00014926-02', 'NCGC00014926-03', 'NCGC00098026-01', 'DA-38085', 'HY-16126', 'MS-27475', 'NCI60_004782', 'CS-0006152', 'Methyl4-amino-5-nitro-2-pyridinecarboxylate', 'NS00068302', 'EN300-7392978', 'SR-01000902267', 'Q5038072', 'SR-01000902267-2', '5-amino-1-[3,5-dichloro-4-(4-chlorobenzoyl)benzyl]triazole-4-carboxamide', '5-amino-1(4-[4-chlorobenzoyl]-3,5-dichlorobenzyl)-1,2,3-triazole-4-carboxamide', '5-amino-1-(4-(4-chlorobenzoyl)-3,5-dichlorobenzyl)- 1,2,3-triazole-4-carboxamide', '5-amino-1-(4-(4-chlorobenzoyl)-3,5-dichlorobenzyl)1,2,3-triazole-4-carboxamide', '5-amino-l-(4-(4-chlorobenzoyl)-3,5-dichlorobenzyl)- 1,2,3-triazole-4-carboxamide', '1H-1,3-Triazole-4-carboxamide, 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-', '5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-4,5-dihydrotriazole-4-carboxamide', '5-amino-1-[[3,5-dichloro-4-[(4-chlorophenyl)-oxomethyl]phenyl]methyl]-4-triazolecarboxamide', '5-azanyl-1-[[3,5-bis(chloranyl)-4-(4-chlorophenyl)carbonyl-phenyl]methyl]-1,2,3-triazole-4-carboxamide', '5-AMINO-1-[[3,5-DICHLORO-4-(4-CHLOROBENZOYL)PHENYL]METHYL]-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE', 'MFCD00866325', 'FT-0740142', '187739-60-2', 'Carboxyamidotriazole (Orotate)', 'Carboxyamidotriazole orotate', '776C212QQH', '5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;2,4-dioxo-1H-pyrimidine-6-carboxylic acid', '5-Amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate', 'CTO', 'CAI Orotate', 'L-651582 Orotate', 'UNII-776C212QQH', 'SCHEMBL7924972', 'CAI OrotateL-651582 Orotate', 'EX-A5646', 'HY-16125', 'MS-30422', 'CS-0006151', 'Carboxyamidotriazole', 'Carboxyamidotriazole (Orotate)', '187739-60-2']	423.005658	2.5992500000000005	negative	mcebio	pluskal_mce_1D3_L2_id
SJMYMKPBODEZSH-DEDYPNTBSA-N	SJMYMKPBODEZSH	Cc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccc1	Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccc1	ITX3	['ITX3', '347323-96-0', 'ITX 3', '2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one', 'MLS000533510', 'CHEMBL2134092', 'SJMYMKPBODEZSH-DEDYPNTBSA-N', '2-[(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-thiazolo[3,2-a]benzimidazol-3(2H)-one', 'XNA32396', 'ITX3, >=98% (HPLC)', 'AKOS000326117', 'AKOS040741890', 'CS-3176', 'NCGC00242501-03', 'HY-16663', 'MS-25989', 'SMR000140948', 'Trio N-Terminal RhoGEF Domain Inhibitor, ITX3', 'ITX3', 'ITX3', '347323-96-0']	371.109233	4.667450000000004	positive	mcebio	pluskal_mce_1D3_L2_id
MREBEPTUUMTTIA-PCLIKHOPSA-N	MREBEPTUUMTTIA	CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1	CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1	AZIMILIDE	['AZIMILIDE', '149908-53-2', 'CHEBI:34545', '(E)-1-(((5-(4-Chlorophenyl)furan-2-yl)methylene)amino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione', '1294552-65-0', '2,4-Imidazolidinedione, 1-(((5-(4-chlorophenyl)-2-furanyl)methylene)amino)-3-(4-(4-methyl-1-piperazinyl)butyl)-', '74QU6P2934', 'AZIMILIDE [INN]', 'AZIMILIDE [MI]', 'NE-10064', 'AZIMILIDE [WHO-DD]', 'SCHEMBL26354', 'SCHEMBL26355', '2,4-Imidazolidinedione, 1-[[[5-(4-chlorophenyl)-2-furanyl]methylene]amino]-3-[4-(4-methyl-1-piperazinyl)butyl]-', 'ZFA88894', 'ZFA90853', 'AKOS015960510', 'AKOS040745133', 'AC-8809', 'CS-3489', 'DB04957', 'HY-18600', '1-((5-(P-CHLOROPHENYL)FURFURYLIDENE)AMINO)-3-(4-(4-METHYL-1-PIPERAZINYL)BUTYL)HYDANTOIN', '1-({(e)-[5-(4-chlorophenyl)furan-2-yl]methylidene}amino)-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione', '2,4-Imidazolidinedione,1-[[[5-(4-chlorophenyl)-2-furanyl]methylene]amino]-3-[4-(4-methyl-1-piperazinyl)butyl]-', 'AZIMILIDE DIHYDROCHLORIDE', '149888-94-8', 'Aziimide (dihydrochloride)', 'Azimilide hydrochloride', 'Azimilide dihydrochloride [USAN]', 'Azimilide (Dihydrochloride)', 'Azimilide 2HCl', 'Azimilide dihydrochloride (USAN)', '(E)-1-(((5-(4-Chlorophenyl)furan-2-yl)methylene)amino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione dihydrochloride', '1384448-07-0', '6E6VJP68KR', 'NE-10064 Dihydrochloride', '1-((5-(p-Chlorophenyl)furfurylidene)amino)-3-(4-(4-methyl-1-piperazinyl)butyl)hydantoin dihydrochloride', 'Stedicor', 'SCHEMBL126475', 'SCHEMBL126476', 'CHEMBL3140370', 'HY-18600A', 'AZIMILIDE DIHYDROCHLORIDE [MI]', 'AKOS030526568', 'AZIMILIDE HYDROCHLORIDE [MART.]', 'CS-3488', 'AZIMILIDE HYDROCHLORIDE [WHO-DD]', 'BS-15153', 'D03037', '(E)-1-(((5-(4-Chlorophenyl)furan-2-yl)methylene)amino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dionedihydrochloride', '1-(((5-(4-Chlorophenyl)furan-2-yl)methylene)amino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione dihydrochloride', 'AZIMILIDE', 'Aziimide (dihydrochloride)', '149888-94-8']	457.188067	2.790970000000001	missing	mcebio	pluskal_mce_1D3_L2_id
KKMPSGJPCCJYRV-UHFFFAOYSA-N	KKMPSGJPCCJYRV	COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5	COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5	Nitidine	"['Nitidine', '6872-57-7', '(1,3)Benzodioxolo(5,6-c)phenanthridinium, 2,3-dimethoxy-12-methyl-', 'CHEBI:7578', '2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium', 'NCIMech_000542', 'Neuro_000081', '[1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-', 'NSC 146397', '933301178Z', 'nitidine cation', 'AC1L1IB4', 'UNII-933301178Z', 'NITIDIN', 'NITIDINE ION', 'CHEMBL176008', 'SCHEMBL8014101', 'DTXSID60218846', 'BDBM50017566', 'CCG-35985', 'AKOS015904022', ""[1,3]Dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium,2,3-dimethoxy-12-methyl-"", 'NCGC00482764-03', 'AC-34413', 'NCI60_000995', 'C09595', 'E80662', 'Q15425772', '[1,3]Benzodioxolo[5,6-c]phenanthridinium,2,3-dimethoxy-12-methyl-', ""2,3-Dimethoxy-12-methyl-9H-phenanthridino[4',3'-2,1]benzo[4,5-d]1,3-dioxolane"", 'FT-0686666', '13063-04-2', 'Nitidine (chloride)', 'Nitidine chloride', ""2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chloride"", 'Nitidine, chloride', 'NSC146397', 'NSC-146397', 'XO8WQL69T8', '13063-04-2 (CHLORIDE)', '(1,3)-BENZODIOXOLO(5,6-c)PHENANTHRIDINIUM, 2,3-DIMETHOXY-12-METHYL-, CHLORIDE', '2,3-Dimethoxy-12-methyl-(1,3)-benzodioxolo(5,6-c)phenanthridinium chloride', 'Nitidinechloride', '2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride', ""2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]-benzo[1,2-c]phenanthridin-12-ium chloride"", 'angolinine', 'Nitidine-Chloride', 'UNII-XO8WQL69T8', 'CHEMBL8443', 'SCHEMBL420918', 'DTXSID50926842', 'HY-N0498', 'MFCD01659688', 'AKOS016003480', 'CCG-268448', 'AS-73875', 'DB-050205', 'CS-0009022', 'FT-0689357', 'A14701', 'A909300', 'Q-100120', 'Q-100770', 'WLN: T G6 D6 C665 EK SO UO THJ E1 IO1 JO1 &G', '[1,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, chloride', '[1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, chloride (1:1)', '1,3)BENZODIOXOLO(5,6-C)PHENANTHRIDINIUM, 2,3-DIMETHOXY-12-METHYL-, CHLORIDE (1:1)', '2,3-Dimethoxy-12-methyl-9H-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium chloride', '16,17-DIMETHOXY-21-METHYL-5,7-DIOXA-21-AZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]HENICOSA-1(13),2(10),3,8,11,14(19),15,17,20-NONAEN-21-IUM CHLORIDE', ""2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4\\',5\\':4,5]benzo[1,2-c]phenanthridin-12-ium chloride"", 'Nitidine', 'Nitidine (chloride)', '13063-04-2']"	348.123034	0.5816999999999999	positive	mcebio	pluskal_mce_1D3_L2_id
XUBOMFCQGDBHNK-UHFFFAOYSA-N	XUBOMFCQGDBHNK	COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1	COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1	Gatifloxacin	['Gatifloxacin', '112811-59-3', 'Tequin', 'Gatiflo', 'Zymar', 'AM-1155', 'Zymaxid', 'gatifloxacin anhydrous', 'AM 1155', 'Zymer', 'CG 5501', '1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'BMS-206584', 'GTFX', 'BMS 206584-01', 'PD 135432', '1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'Gatifloxacin hydrate', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-', 'Gatifloxacin (INN)', 'CHEMBL31', 'MFCD00895399', 'NSC-758701', 'PD-135432', 'CHEBI:5280', 'DTXSID5045704', 'Gatilox', 'Gatiquin', 'Gatispan', '160738-57-8', 'Gaity', 'CG5501', '81485Y3A9A', 'gatifloxin', 'NCGC00068236-02', 'Gatifloxacin 100 microg/mL in Acetonitrile', 'GATIFLOXACIN [INN]', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid', 'Gatifloxacin [USAN:INN]', 'BMS-206584-01', 'DTXCID3025704', 'Bonoq', 'Gatifloxacin (sesquihydrate)', 'Tymer', '(+/-)-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid', 'SMR000043336', 'Gatifloxacin (TN)', 'CAS-112811-59-3', 'Zymer (TN)', '1-cyclopropyl-6-fluoro-8-methoxy-7-', 'SR-01000610458', '(3-methylpiperazin-1-yl)-4-oxo-1,4-', 'BMS-20658401', 'gatifloxacino', 'gatifloxacinum', 'Gatifloxcin', 'Tequin in dextrose 5% in plastic container', 'AM-1155 (*Sesquihydrate*)', 'Gatifloxacin & Gamma Interferon', 'UNII-81485Y3A9A', 'Gatifloxacin,(S)', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', '(+-)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'CG-5501', 'Kinome_3137', 'Spectrum_001909', 'CPD000043336', 'Spectrum2_000487', 'Spectrum3_000999', 'Spectrum4_001127', 'Spectrum5_001468', 'GATIFLOXACIN [MI]', 'SCHEMBL22591', 'BSPBio_002697', 'KBioGR_001613', 'KBioSS_002448', '1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'MLS000040259', 'MLS000759493', 'MLS006011836', 'GATIFLOXACIN [WHO-DD]', 'SPECTRUM1504272', 'SPBio_000353', 'Gatifloxacin Sesquihydrate,(S)', 'GTPL10816', 'KBio2_002442', 'KBio2_005010', 'KBio2_007578', 'KBio3_001917', 'XUBOMFCQGDBHNK-UHFFFAOYSA-N', 'HMS1922J15', 'HMS2090K10', 'HMS2093G06', 'HMS2233D20', 'HMS3259P06', 'HMS3372J10', 'HMS3372J12', 'HMS3715N03', 'Pharmakon1600-01504272', 'AMY17781', 'BCP13408', 'RKL10068', 'Tox21_110984', 'BDBM50117914', 'CCG-39529', 'HB3263', 'NSC758701', 's1340', 'C19H22FN3O4.1.5H2O', 'AKOS004119932', 'AKOS016340697', 'Tox21_110984_1', 'AC-1944', 'CS-1841', 'DB01044', 'KS-1066', 'NC00702', 'NSC 758701', 'NCGC00068236-03', 'NCGC00068236-04', 'NCGC00068236-05', 'NCGC00068236-06', 'NCGC00068236-07', 'NCGC00068236-08', 'NCGC00095126-01', 'NCGC00095126-02', 'NCGC00178525-01', '3-Quinolinecarboxylic acid,1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-', 'HY-10581', 'SY070194', 'SBI-0206764.P001', 'FT-0626635', 'FT-0631189', 'FT-0668952', 'G0325', 'NS00004983', 'C07661', 'D08011', 'G-2380', 'AB00171654-13', 'AB00171654-14', 'AB00171654_16', 'AB00171654_17', 'A802657', 'EN300-19768783', 'Gatifloxacin, Antibiotic for Culture Media Use Only', 'Q2365016', 'SR-01000610458-2', 'SR-01000610458-3', 'BRD-A74980173-001-02-8', 'BRD-A74980173-001-06-9', 'Z1824566854', '1-Cyclopropyl-6-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylicacid', '1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic a', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazino)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '1-cyclopropyl-7-(3-methyl-1-piperazinyl)-6-fluoro-8-methoxy-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'PD135432', 'ALBB-028535', 'BBL010485', 'STK801620', 'DB-019145', '1-Cyclopropyl-6-6-fluoro-1,4-dihydro-8-methoxy-7-(3methylpiperazin-1-yl)-4-oxo-3-quinolinecarboxylic acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-3-quinolinecarboxylic acid', 'Gatifloxacin', 'Gatifloxacin', '112811-59-3']	375.159434	1.55414	positive	mcebio	pluskal_mce_1D3_L2_id
DHDHJYNTEFLIHY-UHFFFAOYSA-N	DHDHJYNTEFLIHY	c1ccc(-c2c3ccc4c(-c5ccccc5)ccnc4c3ncc2)cc1	c1ccc(-c2c3ccc4c(-c5ccccc5)ccnc4c3ncc2)cc1	4,7-Diphenyl-1,10-phenanthroline	"['4,7-Diphenyl-1,10-phenanthroline', 'Bathophenanthroline', '1662-01-7', '1,10-Phenanthroline, 4,7-diphenyl-', 'BPhen', '1,10-Bathophenanthroline', 'Bathophenanthrolin', 'MFCD00004976', '4,7-Diphenyl-1,10-diazaphenanthrene', 'NSC 637659', '4,7-Diphenyl-o-phenanthroline', 'GNF-Pf-4554', 'CHEBI:77995', '4A2B091F0G', 'NSC637659', 'NSC-637659', '68309-97-7', '4,7-Diphenyl-1,10-phenanthroline;4,7-Diphenyl-1,10-phenanthroline', 'Bathophenanthrolin [German]', '4,7-Diphenyl-1,10-phenanthroline, 98.5%', 'EINECS 216-767-1', 'BRN 0261048', 'UNII-4A2B091F0G', 'CCRIS 9382', 'EINECS 269-684-8', 'Cyto4A11', 'DL-Asparaginemonohydrate', 'Bathophenanthroline, 97%', 'Bathophenanthroline, 99%', '4,7-diphenyl-phenanthroline', 'SCHEMBL28868', 'YSWG753', '5-23-10-00274 (Beilstein Handbook Reference)', 'BIDD:GT0407', 'CHEMBL583162', 'DTXSID7061857', 'BCP11187', 'HY-D0006', 'BBL103744', 'STL557554', 'AKOS015895314', '4, 7-Diphenyl-1, 10-phenanthroline', 'AM62649', 'CS-6274', 'AS-13730', 'NCI60_012508', 'Nickel(2+), tris(4,7-diphenyl-1,10-phenanthroline-.kappa.N1,.kappa.N10)-, (OC-6-11)-, bis[tetrafluoroborate(1-)]', 'Nickel(2+), tris(4,7-diphenyl-1,10-phenanthroline-kappaN1,kappaN10)-, (OC-6-11)-, bis(tetrafluoroborate(1-))', 'Nickel(2+), tris(4,7-diphenyl-1,10-phenanthroline-kappaN1,kappaN10)-, (OC-6-11)-, tetrafluoroborate(1-) (1:2)', 'SY007928', '4,7-Diphenyl-1,10-phenanthroline, BPhen', '1,10-PHENANTHROLINE, 4,7-DIPHENYL', ""4',7-DIPHENYL-1,10-PHENANTHROLINE"", 'B2695', 'Bathophenanthroline (purified by sublimation)', 'D0905', 'NS00025438', 'B-0400', 'EN300-246784', 'F16258', 'A810705', 'J-610041', '4,7-Diphenyl-1,10-phenanthroline; Bathophenanthroline', 'Q27147578', '4,7-Diphenyl-1,10-phenanthroline, >/=99.9%(HPLC)', 'Z2235812724', '1,10-Phenanthroline, 4,7-diphenyl- (6CI,7CI,8CI,9CI)', 'Tris(4,7-diphenyl-1,10-phenanthroline-N1,N10)nickel(2+) bis(tetrafluoroborate(1-))', 'FT-0600613', '4,7-Diphenyl-1,10-phenanthroline', 'Bathophenanthroline', '1662-01-7']"	332.131349	4.500120000000004	positive	mcebio	pluskal_mce_1D3_L2_id
PBGKTOXHQIOBKM-FHFVDXKLSA-N	PBGKTOXHQIOBKM	CCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC1CSSCC2NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CSSCC(NC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc3cnc[nH]3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O)C(C)O)CSSCC(C(=O)NC(CC(N)=O)C(=O)O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(C)C)NC(=O)C(CO)NC2=O)NC1=O)C(C)C	CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC2=O)NC1=O)C(C)C	Human Insulin, Solution	['Human Insulin, Solution', 'NS00124282', '11061-68-0', 'Insulin (human)', 'Insulin human', 'Insulina humana', 'Insuline humaine', 'Insulinum humanum', 'HUMAN INSULIN', 'Humulin', 'Ultraphane', 'Actrapid', 'Biohulin', 'Humuline', 'Insugen', 'Isuhuman', 'Jusuline', 'Novolin', 'Viaject', 'Umulin', 'Insuman Rapid', 'Umulin Rapide', 'Incelligent AF', 'Incelligent SG', 'Human Protaphane', 'Oral-lyn', 'Velosuline HM', 'Velosulin HM', 'Actrapid HM', 'Humulin N', 'Humulin R', 'Humulin S', 'Novolin R', 'H-Tronin', 'Penfil R', 'Insulin recombinant', 'Regular human insulin', 'insulin (recombinant)', 'Insulin U-500', 'Humulin 70/30', 'Humulin N-U 100', 'Insulin, human synthetic', 'Insulin, Regular, Human', 'Insulin (Macaca mulatta)', 'Insulin human (synthesis)', 'Insulin (Pan troglodytes)', 'Insulina humana [Spanish]', 'Insuline humaine [French]', 'Insulinum humanum [Latin]', 'UNII-1Y17CTI5SR', '1Y17CTI5SR', 'Insulin human (biosynthesis)', 'Insulin (Macaca fascicularis)', 'CHEBI:5931', 'Insulin (Cercopithecus aethiops)', 'ORMD 0801', 'EINECS 234-279-7', 'IN 105', 'Insulin human [USAN:USP:INN:BAN]', 'NN 1953', 'Insulin (ox), 8A-L-threonine-10A-L-isoleucine-30B-L-threonine-', 'A protein that has the normal structure of the natural antidiabetic principle produced by the human pancreas', 'Human Insulin, Solution', 'Insulin (human)', '11061-68-0']	5803.637649	-21.71436000000029	missing	mcebio	pluskal_mce_1D3_L3_id
RHUJMHOIQBDFQR-UHFFFAOYSA-N	RHUJMHOIQBDFQR	COc1ccccc1-n1c(SCC(=O)Nc2nc3c(cc(C)cc3)s2)nc2c(SCC2)c1=O	COc1ccccc1-n1c(SCC(=O)Nc2nc3c(cc(C)cc3)s2)nc2c(SCC2)c1=O	686772-17-8	['686772-17-8', 'IWP-4', 'IWP 4', '2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide', 'wnt inhibitor iwp-4', 'CHEMBL1257090', 'N-(6-Methyl-2-benzothiazolyl)-2-[(3,4,6,7-tetrahydro-3-(2-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl)thio]-acetamide', '2-{[3-(2-methoxyphenyl)-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide', 'N-(6-Methylbenzo[d]thiazol-2-yl)-2-(3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-ylthio)acetamide', 'IWP-4?', 'SCHEMBL12571760', 'C26H29ClN2O4S.H3PO4', 'C23H20N4O3S3', 'EX-A2455', 'BDBM50428027', 'HB3066', 'MFCD04457754', 'AKOS024584894', 'IWP-4, >=95% (HPLC)', 'NCGC00387247-04', '2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide', 'AC-33202', 'AS-35152', 'BI162786', 'HY-12879', 'DB-211246', 'CS-0012738', 'EU-0088918', 'AB00668741-01', 'F0579-0237', '2-{[3-(2-METHOXYPHENYL)-4-OXO-6H,7H-THIENO[3,2-D]PYRIMIDIN-2-YL]SULFANYL}-N-(6-METHYL-1,3-BENZOTHIAZOL-2-YL)ACETAMIDE', 'N-[2-[[[3-(4-Chlorophenyl)-2-propen yl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4 -methoxybenzenesulphonamide phosphate', '686772-17-8', 'IWP-4', '686772-17-8']	496.069753	3.651220000000002	missing	mcebio	pluskal_mce_1D3_L3_id
IGWDEVSBEKYORK-UHFFFAOYSA-N	IGWDEVSBEKYORK	CC(C)=CCOc1c2ccc(=O)oc2cc2c1cco2	CC(C)=CCOc1c2ccc(=O)oc2cc2c1cco2	Isoimperatorin	['Isoimperatorin', '482-45-1', 'Iso-imperatorin', 'Iso Imperatorin', '4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one', '4-PRENYLOXYPSORALEN', 'UNII-0ZMV066080', 'CHEBI:66071', '4-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one', '0ZMV066080', 'CHEMBL448060', 'HSDB 8496', '4-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one', 'DTXSID60197460', '7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-', '7,4-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one', 'SMR000156243', 'Auraptin', 'Cnidin', '4-((3-methylbut-2-en-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one', '7,4-((3-methyl-2-butenyl)oxy)-7H-furo(3,2-g)-1-benzopyran-7-one', '7H-Furo[3,2-g][1]benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-', '7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]-', 'Oprea1_630212', 'Oprea1_655950', 'MLS000574919', 'MLS001048978', 'MEGxp0_000090', 'SCHEMBL15090959', 'ACon1_000176', 'DTXCID70119951', 'HMS2268M21', 'Isoimperatorin, analytical standard', 'BCP10721', 'HY-N0286', 'BDBM50242377', 'MFCD00272155', 's3904', 'STL564896', 'AKOS015895143', 'AC-8047', 'CCG-267156', 'CS-5801', 'NCGC00180809-01', 'BS-17328', 'DB-050314', 'NS00094752', 'C16976', 'A871937', 'Q-100533', 'Q1552561', 'BRD-K40367461-001-01-0', '4-(3-methylbut-2-enyloxy)-7H-furo[3,2-g]chromen-7-one', '4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #', '4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one', '4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one', '4-[(3-Methyl-2-buten-1-yl)oxy]-7H-Furo[3,2-g][1]benzopyran-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]- (8CI,9CI); Isoimperatorin (6CI); 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one', 'FT-0656369', 'A14550', '7H-Furo[3,2-g][1]benzopyran-7-one,4-[(3-methyl-2-butenyl)oxy]-', '682-45-1', 'Isoimperatorin', 'Isoimperatorin', '682-45-1']	270.089209	3.4648400000000024	positive	mcebio	pluskal_mce_1D3_L3_id
FWYSBEAFFPBAQU-LBPRGKRZSA-N	FWYSBEAFFPBAQU	CC(C)(O)C1Cc2c(cc3oc(=O)ccc3c2)O1	CC(C)(O)[C@@H]1Cc2c(cc3oc(=O)ccc3c2)O1	Marmesin	['Marmesin', '13849-08-6', '(+)-Marmesin', 'S-(+)-Marmesin', '(S)-Marmesin', '(7S)-marmesin', '(S)-2-(2-Hydroxypropan-2-yl)-2H-furo[3,2-g]chromen-7(3H)-one', '(S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one', 'MARMESIN, (+)-', 'CHEBI:6695', 'CHEMBL442813', 'H5D33D6K5D', '(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one', '7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (2S)-', 'NSC-340840', '(2S)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one', '(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one', '(S)-(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one', '(S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one', '(+)-Marmesin;(S)-Marmesin', 'CCRIS 5728', '7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-', '7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-', '7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, (2S)-', 'S(+)-Marmesin', 'NSC 340840', 'Spectrum_001516', 'SpecPlus_000918', 'Spectrum2_000737', 'Spectrum3_001642', 'Spectrum4_001701', 'Spectrum5_000402', 'Marmesin ((+)-Marmesin)', 'UNII-H5D33D6K5D', 'BSPBio_003363', 'KBioGR_002022', 'KBioSS_001996', 'DivK1c_007014', 'SPBio_000694', 'MEGxp0_001933', '2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one #', 'SCHEMBL12062107', 'HSDB 8478', 'KBio1_001958', 'KBio2_001996', 'KBio2_004564', 'KBio2_007132', 'KBio3_002583', 'FWYSBEAFFPBAQU-LBPRGKRZSA-N', 'DTXSID001030448', 'HY-N2176', 'BDBM50250917', 'CCG-40145', 'MFCD01725701', 'NSC340840', 'NSC796156', 's3283', 'AKOS021983162', 'CS-7901', 'NSC-796156', 'SDCCGMLS-0066759.P001', '7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-', 'AC-35105', 'MS-23486', 'NS00094519', 'C09276', 'AB00053150-02', 'BRD-K36377456-001-02-0', 'Q13847605', '7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-', '7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-', '2-(2-HYDROXYPROPAN-2-YL)-2H,3H,7H-FURO[3,2-G]CHROMEN-7-ONE', '7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-', '(2S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one', '(2S)-2-(2-HYDROXYPROPAN-2-YL)-2H,3H,7H-FURO[3,2-G]CHROMEN-7-ONE', '7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-', 'NCGC00178117-02!(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one', 'Marmesin', 'S-(+)-Marmesin', '13849-08-6']	246.089209	1.82175	positive	mcebio	pluskal_mce_1D3_L3_id
LHTNFHWDTHQECR-UHFFFAOYSA-N	LHTNFHWDTHQECR	O=[N+]([O-])c1ccc(COc2c(OCc3ccc([N+](=O)[O-])cc3)cc3OC4(C=Cc3c2)CCOCC4)cc1	O=[N+]([O-])c1ccc(COc2c(OCc3ccc([N+](=O)[O-])cc3)cc3OC4(C=Cc3c2)CCOCC4)cc1	CU-CPT17e	"['CU-CPT17e', '2109805-75-4', ""6,7-bis[(4-nitrophenyl)methoxy]spiro[chromene-2,4'-oxane]"", 'CU-CPT-17e', 'CU-CPT17e?', 'CHEMBL4074408', 'DTXSID801118086', 'BCP29395', 'AKOS040732881', 'MS-29365', 'HY-101929', 'CS-0022184', 'G16358', ""6,7-Bis((4-nitrobenzyl)oxy)-2',3',5',6'-tetrahydrospiro[chromene-2,4'-pyran]"", 'Spiro[2H-1-benzopyran-2,4a(2)-[4H]pyran], 2a(2),3a(2),5a(2),6a(2)-tetrahydro-6,7-bis[(4-nitrophenyl)methoxy]-', ""Spiro[2H-1-benzopyran-2,4'-[4H]pyran], 2',3',5',6'-tetrahydro-6,7-bis[(4-nitrophenyl)methoxy]-"", 'CU-CPT17e', 'CU-CPT17e', '2109805-75-4']"	504.153266	3.3032200000000023	negative	mcebio	pluskal_mce_1D3_L3_id
VEVMYTDOWUQLGI-UHFFFAOYSA-N	VEVMYTDOWUQLGI	CC(C)(C)NCc1cc(Nc2c3ccc(Cl)cc3ncc2)c2CCCCc2c1O	CC(C)(C)NCc1cc(Nc2c3ccc(Cl)cc3ncc2)c2CCCCc2c1O	Naphthoquine	['Naphthoquine', '173531-57-2', 'TRY8UD4E2H', '2-[(tert-butylamino)methyl]-4-[(7-chloroquinolin-4-yl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', '4-(7-Chloro-4-aminoquinoline)-2-tert-butylaminomethyl-5,6,7,8-4hydro-1-naphthol', '1-Naphthalenol, 4-((7-chloro-4-quinolinyl)amino)-2-(((1,1-dimethylethyl)amino)methyl)-5,6,7,8-tetrahydro-', '4-((7-Chloro-4-quinolinyl)amino)-2-(((1,1-dimethylethyl)amino)methyl)-5,6,7,8-tetrahydro-1-naphthalenol', 'Naphthoquine (phosphate)', '2-((tert-Butylamino)methyl)-4-((7-chloroquinolin-4-yl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'UNII-TRY8UD4E2H', 'naphthoquine-phosphate', 'NAPHTHOQUINE [WHO-DD]', 'CHEMBL4303411', 'GTPL10396', 'NCGC00378822-01', 'NCGC00378822-02', 'Q27290230', '6-[(tert-butylamino)methyl]-8-[(7-chloro-4-quinolyl)amino]tetralin-5-ol', '173531-58-3', 'Naphthoquine (phospate)', 'Naphthoquine phosphate', 'Naphthoquine phosphate [WHO-DD]', 'M6M6AP4KAH', '2-[(tert-butylamino)methyl]-4-[(7-chloroquinolin-4-yl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;phosphoric acid', '4-(7-Chloro-4-aminoquinoline)-2-tert-butylaminomethyl-5,6,7,8-4hydro-1-naphthol diphosphate', '1-Naphthalenol, 4-((7-chloro-4-quinolinyl)amino)-2-(((1,1-dimethylethyl)amino)methyl)-5,6,7,8-tetrahydro-, phosphate (1:2) (salt)', '2-((tert-Butylamino)methyl)-4-((7-chloroquinolin-4-yl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol bis(phosphate)', 'UNII-M6M6AP4KAH', 'DTXSID70431766', 'CS-0739', 'HY-17036', 'F84830', 'A907298', 'Q27283561', '2-((tert-Butylamino)methyl)-4-((7-chloroquinolin-4-yl)amino)-5,6,7,8-tetrahydronaphthalen-1-olbis(phosphate)', 'Naphthoquine', 'Naphthoquine (phospate)', '173531-58-3']	409.19209	4.288120000000004	missing	mcebio	pluskal_mce_1D3_L3_id
SWZMSZQQJRKFBP-WZRBSPASSA-N	SWZMSZQQJRKFBP	O=C1C=C2C=CC3CC2(O1)C1CCCCN31	O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31	Securinine	['Securinine', '5610-40-2', '(-)-Securinine', 'Securinan-11-one', 'Securinin', 'Securininum', 'Securinina', 'Securinine, (-)-', 'l-Securinine', 'Securinine [INN]', '(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one', 'UNII-G4VS580P5E', 'G4VS580P5E', 'DTXSID7045944', 'NSC 107413', 'NSC-107413', 'Virosecurinine', 'CHEBI:9079', '(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro(2,3-c)pyrido(1,2-a)azepin-2(6H)-one', 'DTXCID5025944', '2-Oxo-2,6,9,10,11,11a-hexahydro-8H-6,11b-methanofuro(2,3-c)pyrido(1,2-a)azepin', 'Viroallosecurinine', 'NSC 107414', 'rel-(6S,11AR,11bS)-6,8,9,10,11,11a-hexahydro-2H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2-one', '(-)-Securinin', '1857-30-3', 'Securininum [INN-Latin]', 'Securinina [INN-Spanish]', 'Securinine?', 'NSC107413', '(a?-Securinine', 'rac-(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0~1,11~.0~2,7~]pentadeca-9,11-dien-13-one', 'NCGC00095172-01', 'CAS-5610-40-2', 'SECURININE [MI]', 'Spectrum2_000669', 'Spectrum3_001977', 'UPCMLD-DP039', 'SECURININE [WHO-DD]', 'BSPBio_003577', 'MLS006011461', 'SCHEMBL892754', 'SPECTRUM1505334', 'SPBio_000737', 'CHEMBL303062', 'Securinine, >=98% (HPLC)', 'UPCMLD-DP039:001', 'KBio3_002957', 'HMS1922D22', 'HMS3886H20', 'Pharmakon1600-01505334', 'HY-N2079', 'Tox21_111468', 'CCG-40031', 'MFCD03225476', 'NSC758972', 'AKOS000265560', 'NSC-758972', '(1S,8S,14R)-2-oxa-9-azatetracyclo[6.6.1.0<1,5>.0<9,14>]pentadeca-4,6-dien-3-on e', 'NCGC00017322-02', 'NCGC00017322-03', 'NCGC00017322-04', 'NCGC00017322-05', 'NCGC00142506-01', 'NCGC00142506-03', 'NCGC00142506-04', 'BS-17623', 'SMR000542846', 'SBI-0207079.P001', 'CS-0018584', 'S9249', 'AB00643342_02', 'EN300-19767685', 'Q4413415', 'BRD-K49071277-001-02-1', 'BRD-K49071277-001-03-9', '(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one', '(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0^{1,11}.0^{2,7}]pentadeca-9,11-dien-13-one', '(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]-pyrido[1,2-a]azepin-2(6H)-one', '6,10-METHANOPYRIDO(1,2-A)AZEPINE-.GAMMA.9(6H),.ALPHA.-ACETIC ACID,1,2,3,4,10,10A-HEXAHYDRO-10-HYDROXY-, .GAMMA.-LACTONE', '6,10-METHANOPYRIDO(1,2-A)AZEPINE-gamma9(6H),alpha-ACETIC ACID,1,2,3,4,10,10A-HEXAHYDRO-10-HYDROXY-, gamma-LACTONE', 'REL-(6R,11AS,11BR)-9,10,11,11A-TETRAHYDRO-8H-6,11B-METHANOFURO[2,3-C]PYRIDO[1,2-A]AZEPIN-2(6H)-ONE', 'ALBB-020907', 'STK256368', '(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0~1,11~.0~2,7~]pentadeca-9,11-dien-13-one', '8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one, 9,10,11,11a-tetrahydro-, (6S,11aR,11bS)-', 'Securinine', '(-)-Securinine', '5610-40-2']	217.110279	1.405	positive	mcebio	pluskal_mce_1D3_L3_id
KDGFLJKFZUIJMX-UHFFFAOYSA-N	KDGFLJKFZUIJMX	CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	Alectinib	['Alectinib', '1256580-46-7', 'CH5424802', 'AF-802', 'CH 5424802', 'AF802', 'RO5424802', 'UNII-LIJ4CT1Z3Y', 'Alectinib (CH5424802)', 'CH-5424802', '9-ethyl-6,6-dimethyl-8-(4-morpholinopiperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile', 'LIJ4CT1Z3Y', 'AF 802', 'RO-5424802', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', 'CH5424802(Alectinib)', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', '9-Ethyl-6,6-Dimethyl-8-[4-(Morpholin-4-Yl)piperidin-1-Yl]-11-Oxo-6,11-Dihydro-5h-Benzo[b]carbazole-3-Carbonitrile', 'CHEMBL1738797', 'CHEBI:90936', 'ARQ-761', 'DTXSID50154840', '9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', 'CHEBI:62268', 'Alectinib [INN]', '5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL)-11-OXO-', '5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-', '9-ethyl-6,11-dihydro-6,6-dimethyl-8-(4-(4-morpholinyl)-1-piperidinyl)-11-oxo-5h-benzo(b)carbazole-3-carbonitrile', 'Alectinib [USAN:INN]', 'alectinibum', '9-ETHYL-6,6-DIMETHYL-8-(4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL)-11-OXO-6,11-DIHYDRO-5H-BENZO(B)CARBAZOLE-3-CARBONITRILE', 'Alectinib free base', 'EMH', 'ALECTINIB [MI]', 'Alectinib (USAN/INN)', 'ALECTINIB [USAN]', 'ALECTINIB [WHO-DD]', 'ch 5424802, Alectinib', 'MLS006010971', 'SCHEMBL896753', 'ALK Inhibitor RO5424802', 'GTPL7739', 'DTXCID7077331', 'AMY3288', 'EX-A406', 'L01XE36', 'KDGFLJKFZUIJMX-UHFFFAOYSA-N', 'CH-5424802 HCl', 'HMS3672C13', 'HMS3744I17', 'BCP02589', 'BDBM50362781', 'MFCD19440988', 'NSC764040', 'NSC764821', 'NSC794611', 'NSC799328', 'RG7853', 's2762', '1256580-46-7 (free base)', 'AKOS025290737', 'BCP9000514', 'CS-0518', 'DB11363', 'NSC-764040', 'NSC-764821', 'NSC-794611', 'NSC-799328', 'RG-7853', 'SB16515', 'NCGC00346688-01', 'NCGC00346688-03', 'NCGC00346688-04', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-', 'AC-29020', 'AS-17008', 'HY-13011', 'SMR004702775', 'NS00072879', 'CH-5424802/RG-7853', 'D10542', 'EN300-7407832', 'J-005256', 'J-519506', 'Q21099132', 'CH5424802,CAS:1256580-46-7', '9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-yl-piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5h-benzo[b]carbazol-3-carbonitril', '9-ETHYL-6,6-DIMETHYL-8-[4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL]-11-OXO-5H,6H,11H-BENZO[B]CARBAZOLE-3-CARBONITRILE', 'Alecensa', 'FT-0748626', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrileCH5424802', '1256589-74-8', 'Alectinib (hydrochloride)', 'Alectinib Hydrochloride', 'alectinib HCl', 'AF-802 hydrochloride', 'P9YY73LO6J', 'Alectinib hydrochloride (JAN)', 'CH5424802 (Hydrochloride)', 'SCHEMBL14991271', '5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-, hydrochloride (1:1)', 'ALECTINIB HYDROCHLORIDE [JAN]', '9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile hydrochloride', 'UNII-P9YY73LO6J', 'Alecensa (TN)', '5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL)-11-OXO-, HYDROCHLORIDE (1:1)', 'alectinib monohydrochloride', 'AF-802 (Hydrochloride)', 'AGN-PC-09O9BF', 'RO5424802 (Hydrochloride)', 'CHEMBL3707320', 'CH5424802 HCl', 'DTXSID10154841', 'CH 5424802, Alectinib HCl', 'BCP09075', 'EX-A1553', 'ALECTINIB HYDROCHLORIDE [MI]', 'CH-5424802 HYDROCHLORIDE', 'HY-13011A', 'MFCD27987893', 's5232', 'CCG-264759', 'CS-3480', 'SB16516', 'ALECTINIB HYDROCHLORIDE [WHO-DD]', '9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[B]carbazole-3-carbonitrile,hydrochloride', 'AC-29721', 'AS-17062', 'ALECTINIB HYDROCHLORIDE [ORANGE BOOK]', 'D10450', 'Q27104897', 'CH5424802 HCl salt, Alectinib HCl salt, AF802 HCl salt', 'CH-5428402 HCl; AF-802 Hydrochloride; RG-7853 Hydrochloride; RO-5424802 Hydrochloride', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-yl-piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile monohydrochloride salt', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydrochloride', 'Alectinib Hydrochloride;AF-802 Hydrochloride;CH-5424802 Hydrochloride;RG-7853 Hydrochloride;RO-5424802 Hydrochloride', 'Alectinib', 'Alectinib (hydrochloride)', '1256589-74-8']	482.268176	3.6359900000000014	both	mcebio	pluskal_mce_1D3_L3_id
WHYGBVWGARJOCS-UHFFFAOYSA-N	WHYGBVWGARJOCS	O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12	O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12	NAV-2729	['NAV-2729', '419547-11-8', '2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one', 'NAV-2729Grassofermata', '3-(4-Chlorophenyl)-5-(4-nitrophenyl)-2-(phenylmethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one', '2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one', 'CHEMBL3716578', 'NAV2729', 'Grassofermata', 'Oprea1_305395', 'SCHEMBL13516218', 'CHEBI:132811', 'AMY23749', 'EX-A2011', 'BDBM50168142', 'AKOS030211129', 'AC-36228', 'BS-16805', 'HY-112473', 'CS-0046101', 'D80454', '2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one', 'NAV 2729', 'NAV-2729', 'NAV-2729', '419547-11-8']	456.098918	4.944610000000004	both	mcebio	pluskal_mce_1D3_L3_id
JLPULHDHAOZNQI-ZTIMHPMXSA-O	JLPULHDHAOZNQI	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	1-Palmitoyl-2-linoleoyl-glycero-3-phosphocholine	['1-Palmitoyl-2-linoleoyl-glycero-3-phosphocholine', 'SCHEMBL12313556', '2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium', 'PD062263', 'NS00073029', '8002-43-5', 'LECITHIN', '17708-90-6', '1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine', 'Soybean lecithin', '1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine', 'Soybean phospholipid', '1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine', 'Phosphatidylcholine(16:0/18:2w6)', 'PC(16:0/18:2(9Z,12Z))', 'PC(16:0/18:2n6)', '6UCA7I41S8', 'PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE', 'Phosphatidylcholine(16:0/18:2)', 'GPCho(16:0/18:2)', '1,2-Diacyl-sn-glycero-3-phosphocholine', '[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate', '1-Palmitoyl-2-linoleoyl-sn-glycero-phosphatidylcholine', '1-Palmitoyl-2-linoleoyl-3-sn-glycerophosphatidylcholine', 'PC 34:2', '3,5,8-Trioxa-4-phosphahexacosa-17,20-dien-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-(((1-oxohexadecyl)oxy)methyl)-, inner salt, 4-oxide, (7R,17Z,20Z)-', 'PC(16:0/18:2)', 'Lecithin, bovine', 'Lecithin, Refined', 'LMGP01010594', 'Phosphatidylserine Powder', 'UNII-6UCA7I41S8', '1-palmitoyl-2-linoleoyl-GPC', 'SCHEMBL234615', 'CHEBI:73002', 'GPCho(16:0/18:2omega6)', 'PC(16:0/18:2omega6)', 'DTXSID301334203', '6931-84-6', 'HY-B2235', 'MFCD00082428', '1-16:0-2-18:2-phosphatidylcholine', 'CS-7874', 'DB02306', 'Phosphatidylcholine(16:0/18:2omega6)', '1-palmitoyl-2-linoleoyl-phosphatidylcholine', 'GPC(16:0/18:2)', 'phosphatidylcholine 16:0/18:2(9Z,12Z)', '1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)', '16:0-18:2-PC', 'L-alpha-1-Palmitoyl-2-linoleoylphosphatidylcholine', 'Soy PC, L-alpha-phosphatidylcholine (Soy), powder', '1-Palmitoyl-2-linoleoyl-sn-glycerophosphatidylcholine', 'Q27105002', 'Soy PC, L-alpha-phosphatidylcholine (Soy), chloroform', 'L-.ALPHA.-1-PALMITOYL-2-LINOLEOYLPHOSPHATIDYLCHOLINE', 'Heart PC, L-alpha-phosphatidylcholine (Heart, Bovine), powder', '16:0-18:2 PC, 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine, chloroform', '16:0-18:2 PC, 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine, powder', '2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphocholine, >=97% (GC), >=99% (TLC)', '(2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium', '(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate', '1-Palmitoyl-2-linoleoyl-glycero-3-phosphocholine', 'Lecithin', '8002-43-5']	758.569432	11.575999999999988	missing	mcebio	pluskal_mce_1D3_L3_id
HGVNLRPZOWWDKD-UHFFFAOYSA-N	HGVNLRPZOWWDKD	FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1	FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZSTK474	"['ZSTK474', '475110-96-4', 'ZSTK-474', ""4,4'-(6-(2-(Difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine"", 'ZSTK 474', 'TCMDC-137004', '2-(2-Difluoromethylbenzimidazol-1-yl)-4,6-bis(morpholino)-1,3,5-triazine', 'CHEMBL586702', 'CHEBI:90545', 'K0068GK39A', '2-(2-difluoromethylbenzimidazol-1-yl)-4,6-dimorpholino-1,3,5-triazine', '2-(Difluoromethyl)-1-(4,6-Dimorpholin-4-Yl-1,3,5-Triazin-2-Yl)-1h-Benzimidazole', '2wxl', 'UNII-K0068GK39A', '4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine', 'SCHEMBL373282', 'GTPL7965', 'DTXSID30197179', 'HGVNLRPZOWWDKD-UHFFFAOYSA-N', 'BCPP000001', 'HMS2043A02', 'HMS3265I19', 'HMS3265I20', 'HMS3265J19', 'HMS3265J20', 'HMS3654I15', 'BCP01867', 'EX-A2207', 'BDBM50315213', 'MFCD08705334', 'NSC764516', 'NSC800993', 'AKOS005145982', 'CCG-264806', 'CS-0083', 'DB12904', 'EX-3329', 'NSC-764516', 'NSC-800993', 'SB17043', 'NCGC00346484-01', 'NCGC00346484-08', 'AC-28418', 'AS-16245', 'HY-50847', 'ETHYL3-BROMOTHIOPHENE-2-CARBOXYLATE', 'FT-0651454', 'NS00068780', 'S1072', 'SW220182-1', 'A15585', 'F15198', 'J-513955', 'BRD-K63068307-001-01-4', 'Q27089303', '1-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-benzimidazole', '2-(difluoromethyl)-1-(4,6-dimorpholino-1,3,5-triazin-2-yl)-1H-benzo[d]imidazole;ZSTK474', '2-(difluoromethyl)-1-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole', '2-(difluoromethyl)-1-[4,6-di(morpholin-4-yl)-1,3,5-triazin-2-yl]benzimidazole', ""4,4''-(6-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine"", 'ZS4', 'EC-000.2321', '4,4-(6-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine', 'ZSTK474', 'ZSTK474', '475110-96-4']"	417.172479	0.38694	positive	mcebio	pluskal_mce_1D3_L4_id
YPJRHEKCFKOVRT-UHFFFAOYSA-N	YPJRHEKCFKOVRT	CC(C)N1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1	CC(C)N1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1	Lerociclib	"['Lerociclib', '1628256-23-4', 'G1T38', 'G1T38 free base', 'G1T-38', 'Lerociclib [USAN]', 'WBH8AY6ENB', 'Lerociclib (USAN)', ""4-[[5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one"", ""2'-((5-(4-isopropylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one"", ""7',8'-Dihydro-2'-((5-(4-(1-methylethyl)-1-piperazinyl)-2-pyridinyl)amino)spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one"", ""Spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one, 7',8'-dihydro-2'-((5-(4-(1-methylethyl)-1-piperazinyl)-2-pyridinyl)amino)-"", 'G1T38; Lerociclib', 'UNII-WBH8AY6ENB', 'LEROCICLIB [INN]', 'LEROCICLIB [WHO-DD]', 'CHEMBL3904602', 'SCHEMBL16036885', 'GTPL10313', 'BDBM253941', 'example GG [US9464092B2]', 'BCP26063', 'EX-A3076', 's8568', 'ZB1560', 'AKOS040733213', 'US9464092, GG', 'AC-36315', 'HY-112272', 'CS-0044656', 'D11455', 'A901869', 'G1T38; G1T-38; G1T 38; G1-T38; G1 T-38; G1 T38', ""2'-((5-(4-(PROPAN-2-YL)PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO)-7',8'-DIHYDROSPIRO(CYCLOHEXANE-1,9'(6'H)-PYRAZINO(1',2':1,5)PYRROLO(2,3-D)PYRIMIDIN)-6'-ONE"", '2097938-59-3', 'Lerociclib dihydrochloride', 'G1T38 dihydrochloride', 'Lerociclib (dihydrochloride)', 'G1T38 HCl', 'Z16QQQ3HA6', ""4-[[5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;dihydrochloride"", ""Spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one, 7',8'-dihydro-2'-((5-(4-(1-methylethyl)-1-piperazinyl)-2-pyridinyl)amino)-, hydrochloride (1:2)"", 'UNII-Z16QQQ3HA6', 'SCHEMBL23711495', 'EX-A3076-1', 'HY-112272A', 'MS-30032', 'G1T38 dihydrochlorideG1T38 dihydrochloride', 'CS-0063473', 'Lerociclib', 'Lerociclib dihydrochloride', '2097938-59-3']"	474.285558	1.87814	positive	mcebio	pluskal_mce_1D3_L4_id
UOVCGJXDGOGOCZ-UHFFFAOYSA-N	UOVCGJXDGOGOCZ	COc1c(F)cc2C(c3ccccc3Cl)=NC3=C(C)NNC3=Nc2c1	COc1c(F)cc2C(c3ccccc3Cl)=NC3=C(C)NNC3=Nc2c1	882531-87-5	['882531-87-5', 'R1530', 'R-1530', '5-(2-Chlorophenyl)-7-fluoro-1,2-dihydro-8-methoxy-3-methylpyrazolo(3,4-b)(1,4)benzodiazepine', 'XQJ55R5PPQ', 'RG-1530', 'CID 11610113', 'CHEMBL1980391', '5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazepine', 'R 1530', '5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine', 'Pyrazolo(3,4-b)(1,4)benzodiazepine, 5-(2-chlorophenyl)-7-fluoro-1,2-dihydro-8-methoxy-3-methyl-', '5-(2-Chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1,2-dihydrobenzo[e]pyrazolo[4,3-b][1,4]diazepine', 'UNII-XQJ55R5PPQ', '5-(2-Chlorophenyl)-7-fluoro-1,2-dihydro-8-methoxy-3-methylpyrazolo[3,4-b][1,4]benzodiazepine', 'Kinome_3737', 'R-1521', 'SCHEMBL3824661', 'SCHEMBL13751393', 'GTPL10361', 'EX-A2311', 'BDBM50426474', 'MFCD23704870', 'NSC767953', 'AKOS024458398', 'AKOS030526962', 'compound 2 [PMID: 24900658]', 'CS-1627', 'NSC-767953', 'NCGC00390699-04', 'AC-36024', 'AS-16578', 'DA-21191', 'HY-13737', 'FT-0768325', 'R1530, >=98% (HPLC)', 'F20797', 'Q27293966', '5-(2-chlorophenyl)-1,2-dihydro-7-fluoro-8-methoxy-3-methyl-pyrazolo[3,4-b][1,4]benzodiazepine', '9-(2-chlorophenyl)-12-fluoro-13-methoxy-6-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0?,?]tetradeca-1(14),2,6,8,10,12-hexaene', '882531-87-5', 'R1530', '882531-87-5']	356.084017	2.75556	positive	mcebio	pluskal_mce_1D3_L4_id
MJLYDVMFNHZMLV-UHFFFAOYSA-N	MJLYDVMFNHZMLV	CC(C)(C)S(=O)(=O)c1c(OCCOP(=O)(O)O)cc2ncnc(Nc3cc4c(cc3)scn4)c2c1	CC(C)(C)S(=O)(=O)c1c(OCCOP(=O)(O)O)cc2ncnc(Nc3cc4c(cc3)scn4)c2c1	1579965-12-0	['1579965-12-0', '2-((4-(benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl dihydrogen phosphate', 'GSK2983559 free acid', 'GSK2983559', 'GSK2983559 (free acid)', '2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate', '[2-({4-[(1,3-benzothiazol-5-yl)amino]-6-(2-methylpropane-2-sulfonyl)quinazolin-7-yl}oxy)ethoxy]phosphonic acid', '2-[[4-(5-benzothiazolylamino)-6-[(1,1-dimethylethyl)sulfonyl]-7-quinazolinyl]oxy]-ethanol, 1-(dihydrogen phosphate)', '2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate', 'RIPK2 inhibitor 3', 'CHEMBL4596287', 'SCHEMBL15578200', 'GTPL10413', 'GSK2983559 (compound 3)', 'BCP23871', 'EX-A3446', 'MFCD30489430', 's8927', 'AKOS030527989', 'compound 3 [PMID: 31265286]', 'Example 1 [WO2014043446A1]', 'AC-36438', 'HY-112038', 'CS-0042468', 'A934085', 'GSK-2983559; GSK 2983559', '2-{[4-(1,3-benzothiazol-5-ylamino)-6-(2-methylpropane-2-sulfonyl)quinazolin-7-yl]oxy}ethoxyphosphonic acid', 'Ethanol, 2-[[4-(5-benzothiazolylamino)-6-[(1,1-dimethylethyl)sulfonyl]-7-quinazolinyl]oxy]-, 1-(dihydrogen phosphate)', 'K9T', '1579965-12-0', 'GSK2983559 (free acid)', '1579965-12-0']	538.074578	1.85492	both	mcebio	pluskal_mce_1D3_L4_id
FKCWHHYUMFGOPY-UHFFFAOYSA-N	FKCWHHYUMFGOPY	COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3)c2cc1OC	COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3)c2cc1OC	CEP-40783	['CEP-40783', '1437321-24-8', 'RXDX-106', 'N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide', 'CEP40783', 'N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-3-fluorophenyl)-3-(4-fluorophenyl)-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide', '1969ZJE05Q', '5-Pyrimidinecarboxamide, N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1,2,3,4-tetrahydro-1-(1-methylethyl)-2,4-dioxo-', '5-Pyrimidinecarboxamide, N-(4-((6,7-dimethoxy-4-quinolinyl)oxy)-3-fluorophenyl)-3-(4-fluorophenyl)-1,2,3,4-tetrahydro-1-(1-methylethyl)-2,4-dioxo-', 'N-(4-((6,7-Dimethoxy-4-quinolinyl)oxy)-3-fluorophenyl)-3-(4-fluorophenyl)-1,2,3,4-tetrahydro-1-(1-methylethyl)-2,4-dioxo-5-pyrimidinecarboxamide', 'UNII-1969ZJE05Q', 'CHEMBL4776274', 'SCHEMBL16089863', 'BCP25839', 'EX-A2540', 'CEP 40783', 'MFCD28502441', 'NSC797770', 's8570', 'AKOS032960472', 'CCG-270157', 'CEP-40783?', 'CS-6371', 'NSC-797770', 'SB18930', '3-(4-fluorophenyl)-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid [4-(6,7-dimethoxyquinolin-4-yloxy)-3-fluorophenyl]amide', 'AC-31425', 'AS-35141', 'RXDX-106 (CEP-40783)', 'DB-182726', 'HY-100946', 'A902779', 'N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-(4-fluorophenyl)-1-isopropyl-2,4-dioxopyrimidine-5-carboxamide', 'CEP-40783', 'CEP-40783', '1437321-24-8']	588.182041	4.364690000000003	both	mcebio	pluskal_mce_1D3_L4_id
ANEBQUSWQAQFQB-UHFFFAOYSA-N	ANEBQUSWQAQFQB	Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccc(NC(=O)c4cc(C(F)(F)F)ccc4)c3)s2)cc(N2CCN(CCO)CC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccc(NC(=O)c4cc(C(F)(F)F)ccc4)c3)s2)cc(N2CCN(CCO)CC2)n1	UM-164	['UM-164', '903564-48-7', 'DAS-DFGO-II', 'UM 164', '2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-N-(2-methyl-5-(3-(trifluoromethyl)benzamido)phenyl)thiazole-5-carboxamide', '2-[[6-[4-(2-Hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-5-thiazolecarboxamide', 'SCHEMBL1704785', 'BDBM185671', 'UM164', 'BCP29207', 'EX-A1882', 's8706', 'UM164,', 'UM164?', 'AKOS037515609', 'UM 164;UM-164', 'CCG-264693', 'UM-164,', 'AC-33922', 'MS-30914', 'HY-112182', 'CS-0043628', 'G16379', 'UM-164 trifluoroacetate salt, >=98% (HPLC)', '2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-{2-methyl-5-[3-(trifluoromethyl)benzamido]phenyl}-1,3-thiazole-5-carboxamide', '2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide', '2-{6-[4-(2-Hydroxyethyl)-piperazin-1-yl]-2-methylpyrimidin-4-ylamino}-thiazole-5-carboxylic acid [2-methyl-5-(3-trifluoromethylbenzoylamino)-phenyl]-amide', 'UM-164', 'UM-164', '903564-48-7']	640.219193	2.754640000000001	both	mcebio	pluskal_mce_1D3_L4_id
UZWDCWONPYILKI-UHFFFAOYSA-N	UZWDCWONPYILKI	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cc2)CC1	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cc2)CC1	Abemaciclib	['Abemaciclib', '1231929-97-7', 'LY2835219', 'Verzenio', 'LY2835219 free base', 'LY-2835219', 'UNII-60UAB198HK', 'Verzenios', 'N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine', '60UAB198HK', 'LY 2835219', 'HY-16297A', 'CS-1230', 'N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine', 'Abemaciclib (ly2835219)', 'LY2835219 free base (Abemaciclib)', '2-Pyrimidinamine, N-(5-((4-ethyl-1-piperazinyl)methyl)-2-pyridinyl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)', 'LY 2835210', '5-(4-ethylpiperazin-1-ylmethyl)pyridin-2-yl)-(5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzimidazol-5-yl)pyrimidin-2-yl)amine', '5-(4-ethylpiperazin-1-ylmethyl)pyridin-2-yl)-(5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzoimidazol-5-yl)pyrimidin-2-yl)amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-1,3-benzodiazol-5-yl)pyrimidin-2-amine', '2-Pyrimidinamine, N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-', 'N-{5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine', 'LY2835219 (free base)', 'Abemaciclib [USAN:INN]', 'abemaciclibum', 'rimidin-2-amine', 'C27H32F2N8', 'Verzenio (TN)', '6ZV', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine', 'CDK4/6 dual inhibitor', 'LY2835210', 'ABEMACICLIB [MI]', 'ABEMACICLIB [INN]', 'ABEMACICLIB [JAN]', 'Abemaciclib (JAN/USAN)', 'ABEMACICLIB [USAN]', 'ABEMACICLIB [WHO-DD]', 'GTPL7382', 'SCHEMBL2487229', 'CHEMBL3301610', 'ABEMACICLIB [ORANGE BOOK]', 'DTXSID20673119', 'EX-A521', 'L01XE50', 'LY 2835219 (free base)', 'UZWDCWONPYILKI-UHFFFAOYSA-N', 'HMS3673I05', 'BCP13079', 'EX-A1588', 'BDBM50110183', 'MFCD22665744', 'NSC768073', 'NSC783671', 's5716', '1231929-97-7, Verzenio,', 'AKOS025404907', 'CCG-269750', 'DB12001', 'NSC-768073', 'NSC-783671', 'SB16476', 'NCGC00351599-02', 'NCGC00351599-06', 'AC-30666', 'AS-10230', 'LY2835219 Ms salt, Abemaciclib Ms salt', 'NS00072970', 'D10688', 'EN300-7406007', 'J-690083', 'Q23901483', '[5-(4-ethyl-piperazin-1-ylmethyl)-pyridin-2-yl]-[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine', 'N-(5-((4-Ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)pyrimidin-2-amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl]pyrimidin-2-amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py', 'DA-33422', 'FT-0700134', 'A12989', '2-Pyrimidinamine,N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-', 'Abemaciclib', 'Abemaciclib', '1231929-97-7']	506.271799	3.2578400000000016	positive	mcebio	pluskal_mce_1D3_L4_id
YUAALFPUEOYPNX-UHFFFAOYSA-N	YUAALFPUEOYPNX	CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1	CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1	1341200-45-0	['1341200-45-0', 'Dubermatinib', 'TP-0903', 'TP0903', '2-((5-chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)amino)-N,N-dimethylbenzenesulfonamide', 'TP 0903', 'Dubermatinib [USAN]', 'CHEMBL2022968', 'HCl-2084', 'compound 13', '14D65TV20J', '2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide', '2-{[5-chloro-2-({4-[(4-methylpiperazin-1-yl)methyl]phenyl}amino)pyrimidin-4-yl]amino}-N,N-dimethylbenzene-1-sulfonamide', 'YUAALFPUEOYPNX-UHFFFAOYSA-N', '2-{[5-chloro-2-({4-[(4-methylpiperazin-1-yl)methyl]phenyl}amino)pyrimidin-4-yl]amino}-N,N-dimethylbenzenesulfonamide', 'DUBERMATINIB [INN]', 'DUBERMATINIB [WHO-DD]', 'UNII-14D65TV20J', 'GTPL8863', 'SCHEMBL12813478', 'EX-A609', 'AMY10826', 'BCP15884', 'BDBM50382425', 'MFCD28502172', 'NSC798200', 'WHO 10925', 'AKOS026750306', 'CCG-269819', 'CS-4281', 'DB15187', 'NSC-798200', 'SB17174', 'NCGC00481577-01', 'AC-30945', 'AS-55868', 'DA-45909', 'HY-12963', 'S7846', 'A900291', 'J-690134', 'Q27089011', '2-((5Chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)amino)-N,N-dimethylbenzenesulfonamide', '35-CHLORO-N,N,74-TRIMETHYL-2,4-DIAZA-3(4,2)-PYRIMIDINA-7(1)-PIPERAZINA-1(1),5(1,4)-DIBENZENAHEPTAPHANE-12-SULFONAMIDE', 'BENZENESULFONAMIDE, 2-((5-CHLORO-2-((4-((4-METHYL-1-PIPERAZINYL)METHYL)PHENYL)AMINO)-4-PYRIMIDINYL)AMINO)-N,N-DIMETHYL-', 'FT-0700169', '1341200-45-0', 'Dubermatinib', '1341200-45-0']	515.187022	1.9297399999999991	positive	mcebio	pluskal_mce_1D3_L4_id
SRSGVKWWVXWSJT-ATVHPVEESA-N	SRSGVKWWVXWSJT	Cc1c(C(=O)NCCN2CCCC2)c(C)c(C=C2C(=O)Nc3c2cc(F)cc3)[nH]1	Cc1c(C(=O)NCCN2CCCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1	Toceranib	['Toceranib', '356068-94-5', 'Palladia', 'Toceranib free base', 'PHA-291639', '(Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-N-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrrole-3-carboxamide', 'Toceranib [USAN]', 'SU 11654', 'UNII-59L7Y0530C', '(Z)-5-(5-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidenemethyl)-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamide', '59L7Y0530C', 'DTXSID50189076', 'SU-11654', 'Toceranib (USAN)', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide', 'Toceranib(SU 11654; PHA 291639)', 'SU11654', 'TOCERANIB (EMA EPAR VETERINARY)', 'TOCERANIB [EMA EPAR VETERINARY]', '(Z)-5-((5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-PYRROLIDIN-1-YLETHYL)-1H-PYRROLE-3-CARBOXAMIDE', '1H-PYRROLE-3-CARBOXAMIDE, 5-((Z)-(5-FLUORO-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(1-PYRROLIDINYL)ETHYL)-', '5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide', 'PHA291639', 'Toceranib [USAN:INN]', 'toceranibum', 'Palladiar', '5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(PYRROLIDIN-1-YL)ETHYL)-1H-PYRROLE-3-CARBOXAMIDE', '5-(5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', 'TOCERANIB [INN]', 'TOCERANIB [MI]', 'CHEMBL13608', 'BDBM4818', 'GTPL11619', 'DTXCID80111567', 'SRSGVKWWVXWSJT-ATVHPVEESA-N', 'PHA 291639E', 'MFCD16038046', 'AKOS024457864', 'CS-0241', 'PHA 291639ESU11654', 'compound 12f [PMID: 12646019]', 'NCGC00378902-03', 'NCGC00378902-05', '5-[(Z)-(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamide', 'AC-26968', 'AS-31877', 'HY-10330', 'BCP0726000021', '4720B', 'D08503', 'EN300-7399740', 'A874574', '5-[5-fluoro-2-oxo-1, 2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3 Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', 'Toceranib', 'Toceranib', '356068-94-5']	396.196154	2.43478	positive	mcebio	pluskal_mce_1D3_L4_id
UZIATSFXNVOVFE-OAHLLOKOSA-N	UZIATSFXNVOVFE	CC(C)Oc1cc(-c2cnc(N)c(C(=O)Nc3c(N4CCCC(C(=O)O)C4)ccnc3)n2)c(F)cc1	CC(C)Oc1cc(-c2cnc(N)c(C(=O)Nc3c(N4CCC[C@@H](C(=O)O)C4)ccnc3)n2)c(F)cc1	GNF4877	['GNF4877', '2041073-22-5', '(R)-1-(3-(3-Amino-6-(2-fluoro-5-isopropoxyphenyl)pyrazine-2-carboxamido)pyridin-4-yl)piperidine-3-carboxylic acid', 'CHEMBL4647659', 'GNF-4877', 'CID 139600315(GNF-4877)', '(3R)-1-[3-[[3-amino-6-(2-fluoro-5-propan-2-yloxyphenyl)pyrazine-2-carbonyl]amino]pyridin-4-yl]piperidine-3-carboxylic acid', 'C25H27FN6O4', 'GTPL10688', 'BCP31624', 'EX-A3177', 'BDBM50538084', 'ZB1618', 'AKOS037649082', 'GNF 4877;GNF-4877', 'AC-36352', 'BS-16518', 'HY-129492', 'CS-0105879', 'D81009', '(3R)-1-{3-[3-amino-6-(2-fluoro-5-isopropoxyphenyl)pyrazine-2-amido]pyridin-4-yl}piperidine-3-carboxylic acid', 'GNF4877', 'GNF4877', '2041073-22-5']	494.207782	1.561430000000001	both	mcebio	pluskal_mce_1D3_L4_id
GYQYAJJFPNQOOW-UHFFFAOYSA-N	GYQYAJJFPNQOOW	CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1	CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1	Gilteritinib	['Gilteritinib', '1254053-43-4', 'ASP2215', 'ASP-2215', 'Xospata', 'gilteritinibum', 'ASP 2215', 'UNII-66D92MGC8M', '66D92MGC8M', 'Gilteritinib(ASP2215)', '6-Ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)-amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide', '6-Ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide', 'Gilteritinib HCl', 'CHEBI:145372', 'MFCD28144685', '2-Pyrazinecarboxamide, 6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-', '2-Pyrazinecarboxamide, 6-ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-', '6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide', 'Gilteritinib [USAN:INN]', 'Gilteritinib (ASP2215)', '6-ethyl-3-(3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-((oxan-4-yl)amino)pyrazine-2-carboxamide', '6-ethyl-3-(3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide', 'C6F', 'GILTERITINIB [MI]', 'Gilteritinib (USAN/INN)', 'GILTERITINIB [INN]', 'GILTERITINIB [USAN]', 'Gilteritinib (ASP-2215)', 'GILTERITINIB [WHO-DD]', 'SCHEMBL282229', 'GTPL8708', 'CHEMBL3301622', 'L01XE54', 'BDBM144315', 'DTXSID701027949', 'BCP28756', 'EX-A2775', 'NSC787846', 'NSC787854', 'NSC788454', 'NSC800106', 's7754', 'AKOS030234455', 'CCG-270016', 'CS-3885', 'DB12141', 'NSC-787846', 'NSC-787854', 'NSC-788454', 'NSC-800106', 'SB16988', 'NCGC00481652-01', 'NCGC00481652-02', 'AC-29030', 'AS-35199', 'BG166434', 'HY-12432', 'SY099594', 'NS00073358', 'D10709', 'A901674', 'US8969336, 547', 'US8969336, 577', 'Q27077802', '6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-2-pyrazinecarboxamide', '6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-Ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidyl]phenyl]amino]-5-[(tetrahydropyran-4-yl)amino]pyrazine-2-carboxamide', 'DB-108103', 'A14411', '6-Ethyl-3-[3-methoxy-4-[4-(4-methylpiperazine-1-yl)piperidino]anilino]-5-[(tetrahydro-2H-pyran-4-yl)amino]pyrazine-2-carboxamide', 'Gilteritinib', 'Gilteritinib', '1254053-43-4']	552.353637	0.6029300000000047	positive	mcebio	pluskal_mce_1D3_L5_id
MJHOMTRKVMKCNE-NWDGAFQWSA-N	MJHOMTRKVMKCNE	Cn1cc(-c2nc(NC3CCCCC3N)c(F)c3c2C(=O)NC3)cn1	Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1	Mivavotinib	['Mivavotinib', 'TAK-659', '1312691-33-0', 'TAK-659 free base', 'Mivavotinib [USAN]', 'TAK-659F', 'TAK659', '8QR88H79VX', '6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one', 'CHEMBL3979920', 'TAK-659 HCl', 'CB-659', '1312691-41-0', '3H-Pyrrolo[3,4-c]pyridin-3-one, 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1,2-dihydro-4-(1-methyl-1H-pyrazol-4-yl)-', '3H-Pyrrolo(3,4-C)pyridin-3-one, 6-(((1R,2S)-2-aminocyclohexyl)amino)-7-fluoro-1,2-dihydro-4-(1-methyl-1H-pyrazol-4-yl)-', '6-(((1R,2S)-2-AMINOCYCLOHEXYL)AMINO)-7-FLUORO-4-(1-METHYL-1H-PYRAZOL-4-YL)-1,2-DIHYDRO-3H-PYRROLO[3,4-C]PYRIDIN-3-ONE', '6-((1R,2S)-2-AMINOCYCLOHEXYLAMINO)-7-FLUORO-4-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO(3,4-C)PYRIDIN-3(2H)-ONE', '6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one', '6-{[(1r,2s)-2-Aminocyclohexyl]amino}-7-Fluoro-4-(1-Methyl-1h-Pyrazol-4-Yl)-1,2-Dihydro-3h-Pyrrolo[3,4-C]pyridin-3-One', 'MIVAVOTINIB [INN]', 'Mivavotinib (USAN/INN)', 'TAK659 2HCl', 'UNII-8QR88H79VX', 'MIVAVOTINIB [WHO-DD]', 'TAK-659 2HCl', 'GTPL9600', 'SCHEMBL1987799', 'MJHOMTRKVMKCNE-NWDGAFQWSA-N', 'TAK-659 free base(Mivavotinib)', 'BCP28883', 'EX-A1401', 'BDBM50204290', 'NSC791967', 'NSC791968', 'WHO 10836', 'AKOS040744760', 'NSC-791967', 'NSC-791968', 'compound 3b [PMID: 27839918]', 'AC-35463', 'HY-100867', 'CS-0020533', 'D11789', 'TAK659, TAK-659, TAK 659, TAK-659 HCl, TAK659 dihydrochloride', 'cis-6-(2-Aminocyclohexylamino)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one', '1952251-28-3', 'TAK-659 (hydrochloride)', 'TAK-659 Hydrochloride', '6-(((1R,2S)-2-aminocyclohexyl)amino)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one hydrochloride', '6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;hydrochloride', 'TAK659 hydrochloride', '6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1H,2H,3H-pyrrolo[3,4-c]pyridin-3-one hydrochloride', 'BCP28884', 'CDD25128', 'EX-A2601', 's8442', 'AKOS037645134', 'CCG-268414', 'CS-6988', 'HY-100867A', 'AC-36172', 'AS-57501', 'C73706', 'Mivavotinib', 'TAK-659 (hydrochloride)', '1952251-28-3']	344.176088	0.6763500000000007	positive	mcebio	pluskal_mce_1D3_L5_id
QYKHWEFPFAGNEV-UHFFFAOYSA-N	QYKHWEFPFAGNEV	CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1	CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1	CCT129202	['CCT129202', '942947-93-5', 'CCT-129202', '2-(4-(6-chloro-2-(4-(dimethylamino)phenyl)-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide', 'CHEMBL392525', '2-(4-(6-chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide', '8N349V9Q27', '1-Piperazineacetamide, 4-(6-chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo(4,5-b)pyridin-7-yl)-N-2-thiazolyl-', '1-piperazineacetamide, 4-[6-chloro-2-[4-(dimethylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-N-2-thiazolyl-', '2-(4-(6-Chloro-2-(4-dimethylaminophenyl)-3H-imidazo(4,5-b)pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide', '2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide', 'UNII-8N349V9Q27', 'QYKHWEFPFAGNEV-UHFFFAOYSA-N', '2-(4-{6-CHLORO-2-[4-(DIMETHYLAMINO)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDIN-7-YL}PIPERAZIN-1-YL)-N-(1,3-THIAZOL-2-YL)ACETAMIDE', 'MLS006011038', 'SCHEMBL209571', 'DTXSID50241406', 'BCPP000297', 'HMS3654B20', 'BCP02164', 'BDBM50224734', 's1519', 'AKOS030230261', 'BCP9000497', 'CCG-269670', 'CS-0206', 'SB19307', 'NCGC00346539-01', 'NCGC00346539-05', 'HY-12049', 'MS-29227', 'SMR004702831', 'SW219480-1', 'A25040', 'F83008', 'J-505098', 'Q27270773', '2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]-pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide', '2-(4-(6-chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(thiazol-4-yl)acetamide', '2-{4-[6-Chloro-2-(4-dimethylamino-phenyl)-3H-imidazo[4,5-b]pyridin-7-yl]-piperazin-1-yl}-N-thiazol-2-yl-acetamide', 'CCT 129202', 'CCT129202', 'CCT129202', '942947-93-5']	496.156056	1.6112299999999995	both	mcebio	pluskal_mce_1D3_L5_id
WKDACQVEJIVHMZ-UHFFFAOYSA-N	WKDACQVEJIVHMZ	CCS(=O)(=O)c1cccc(-c2c3c(c(C)c(C(=O)NC4CCN(C)CC4)c2)[nH]c2c3cc(C)cn2)c1	CCS(=O)(=O)c1cccc(-c2c3c(c(C)c(C(=O)NC4CCN(C)CC4)c2)[nH]c2c3cc(C)cn2)c1	TAK-901	['TAK-901', '934541-31-8', '5-(3-(ethylsulfonyl)phenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide', 'TAK901', '5-[3-(Ethylsulfonyl)phenyl]-3,8-dimethyl-N-(1-methyl-4-piperidinyl)-9H-pyrido[2,3-b]indole-7-carboxamide', 'DM9UIR23R7', '5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide', '5-[3-(ethanesulfonyl)phenyl]-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide', 'UNII-DM9UIR23R7', 'MLS006010174', 'SCHEMBL645679', 'CHEMBL3544932', 'DTXSID70583097', 'EX-A874', 'WKDACQVEJIVHMZ-UHFFFAOYSA-N', 'HMS3656F17', 'MFCD18782651', 'NSC762151', 'NSC803712', 's2718', 'AKOS005266666', 'CCG-269734', 'CS-0243', 'DB12756', 'NSC-762151', 'NSC-803712', 'SB19309', 'NCGC00346645-01', 'NCGC00346645-03', 'NCGC00346645-04', 'NCGC00346645-05', 'AC-32836', 'AS-19385', 'HY-12201', 'SMR004701282', 'DB-044972', 'NS00072151', 'SW220051-1', 'A844596', 'J-516603', 'Q27276478', 'Z2037281050', '5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methyl-4-piperidyl)-9H-pyrido[2,3-b]indole-7-carboxamide', '9H-PYRIDO(2,3-B)INDOLE-7-CARBOXAMIDE, 5-(3-(ETHYLSULFONYL)PHENYL)-3,8-DIMETHYL-N-(1-METHYL-4-PIPERIDINYL)-', 'TAK 901', 'FT-0674794', 'N-(1-Methyl-4-piperidinyl)-3,8-dimethyl-5-(m-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole-7-carboxamide', 'TAK-901', 'TAK-901', '934541-31-8']	504.219512	3.1085400000000014	both	mcebio	pluskal_mce_1D3_L5_id
DEZFNHCVIZBHBI-ZHACJKMWSA-N	DEZFNHCVIZBHBI	CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)C=Cc3ccccc3)c3OC(C)(C)C=Cc3c2O)c1O	CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccccc3)c3OC(C)(C)C=Cc3c2O)c1O	rottlerin	"['rottlerin', 'Mallotoxin', '82-08-6', 'Kamalin', 'E29LP3ZMUH', '(E)-1-(6-((3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-phenyl-2-propen-1-one', 'CHEMBL34241', 'CHEBI:8899', 'NSC56346', 'NSC94525', 'MFCD00017361', 'NSC-56346', 'NSC-94525', '(E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-phenylprop-2-en-1-one', '1-[6-(3-Acetyl-2,4,6-trihydroxy-5-methyl-benzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenyl-propenone', '1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one', '(2E)-1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenylprop-2-en-1-one', 'SR-01000076106', '1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one', 'EINECS 201-395-4', 'UNII-E29LP3ZMUH', 'NSC 56346', 'NSC 94525', 'BRN 0070757', 'BMK1-F10', '(2E)-1-(6-(3-ACETYL-2,4,6-TRIHYDROXY-5-METHYLBENZYL)-5,7-DIHYDROXY-2,2-DIMETHYL-2H-CHROMEN-8-YL)-3-PHENYLPROP-2-EN-1-ONE', 'Mallotoxin; NSC 56346; NSC 94525', 'R5648 (Rottlerin)', 'ROTTLERIN [MI]', 'BiomolKI_000058', 'BiomolKI2_000064', 'R 5648', 'Lopac0_001052', 'BSPBio_001080', '(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one', ""3'-[(8-Cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2',4',6'-trihydroxy-5'-methylacetophenone"", '5-18-05-00695 (Beilstein Handbook Reference)', 'MLS003370622', 'SCHEMBL148175', 'GTPL2611', 'SCHEMBL1537089', 'BCBcMAP01_000019', 'CHEBI:92065', 'Rottlerin - CAS 82-08-6', 'DTXSID30231502', 'DEZFNHCVIZBHBI-ZHACJKMWSA-N', 'HMS1362F21', 'HMS1792F21', 'HMS1990F21', 'HMS3263C06', 'HMS3403F21', '1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one', 'Tox21_501052', 'BDBM50126829', 'CCG-36482', 'HB0561', 'LMPK12120428', 'AKOS024282482', 'LP01052', 'SDCCGSBI-0051022.P002', 'IDI1_002135', 'NCGC00025228-02', 'NCGC00025228-03', 'NCGC00025228-04', 'NCGC00025228-05', 'NCGC00025228-06', 'NCGC00025228-07', 'NCGC00025228-08', 'NCGC00025228-09', 'NCGC00025228-10', 'NCGC00025228-11', 'NCGC00025228-12', 'NCGC00025228-19', 'NCGC00261737-01', '5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-methyl-5-acetylbenzyl)-8-cinnamoyl-1,2-chromene', ""Acetophenone, 3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-"", 'HY-18980', 'MS-29589', 'SMR000058242', 'CS-0014823', 'EU-0101052', 'NS00015852', 'S7862', 'F88130', 'Q7370686', 'SR-01000076106-2', 'SR-01000076106-3', 'SR-01000076106-6', 'BRD-K03816923-001-03-9', 'BRD-K39256324-001-01-5', 'Z2583131081', '(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]-3-phenyl-prop-2-en-1-one', '(E)-1-[6-[(3-Acetyl-2,4,6-trihydroxy-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one', '1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-phenylprop-2-en-1-one', ""3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-acetophenone"", 'NSC 94525Mallotoxin', '6-(3-Acetyl-2,4,6-trihydroxy-5-methylbenzyl)-2,2-dimethyl-8-(3-phenylpropenoyl)-2H-1-benzopyran-5,7-diol', 'rottlerin', 'Rottlerin', '82-08-6']"	516.178418	2.2392900000000013	missing	mcebio	pluskal_mce_1D3_L5_id
WRKPZSMRWPJJDH-UHFFFAOYSA-N	WRKPZSMRWPJJDH	Cc1cc2c(cc1)nc(NC(=O)CSc1nc3c(SCC3)c(=O)n1-c1ccccc1)s2	Cc1cc2c(cc1)nc(NC(=O)CSc1nc3c(SCC3)c(=O)n1-c1ccccc1)s2	IWP-2	['IWP-2', '686770-61-6', 'IWP 2', 'N-(6-Methyl-2-benzothiazolyl)-2-[(3,4,6,7-tetrahydro-4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)thio]-acetamide', 'N-(6-methylbenzo[d]thiazol-2-yl)-2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide', 'IWP-2 (GMP)', 'CHEMBL1257064', 'C22H18N4O2S3', 'F0579-0037', 'N-(6-Methylbenzo[d]thiazol-2-yl)-2-(4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-ylthio)acetamide', 'Wnt Inhibitor IWP-2', 'N-(6-METHYL-1,3-BENZOTHIAZOL-2-YL)-2-({4-OXO-3-PHENYL-6H,7H-THIENO[3,2-D]PYRIMIDIN-2-YL}SULFANYL)ACETAMIDE', 'CID 2155128', 'N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide', 'inhibitor of Wnt Production-2', 'SCHEMBL12571758', 'DTXSID50366724', 'CHEBI:125649', 'HMS3652J22', 'BCP09534', 'EX-A2264', 'BDBM50428028', 'HB0344', 'HY-13912G', 'MFCD04457599', 'NSC753606', 's7085', 'AKOS024457669', 'CCG-208106', 'CS-1578', 'NSC-753606', 'SB19436', 'IWP-2, >=98% (HPLC)', 'NCGC00347948-01', 'NCGC00347948-11', 'AC-32858', 'AS-55819', 'HY-13912', 'N-(6-Methyl-2-benzothiazolyl)-2-[(3,4,6,7-tetrahydro-4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)thio]', 'CS-0626098', 'EU-0088954', 'SW066807-3', 'AB00668695-01', 'BRD-K82924899-001-01-9', 'Q27216260', 'Z2235802202', 'N -(6-Methyl-2-benzothiazolyl)-2-[(3,4,6,7-tetrahydro-4-oxo-3-phenylthieno[3,2- d ]pyrimidin-2-yl)thio]-acetamide', 'N -(6-Methyl-2-benzothiazolyl)-2-[(3a?4,6,7-tetrahydro-4-oxo-3-phenylthieno[3,2- d ]pyrimaidin-2-yl)thio]-acetamide', 'N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide', 'N-(6-Methyl-2-benzothiazolyl)-2-[(3 ,4,6,7-tetrahydro-4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)thio]-acetamide', 'IWP2', 'FT-0670578', 'J3.628.165K', 'A12707', 'IWP-2', 'IWP-2', '686770-61-6']	466.059189	4.105030000000003	negative	mcebio	pluskal_mce_1D3_L5_id
ZAXFYGBKZSQBIV-UHFFFAOYSA-N	ZAXFYGBKZSQBIV	CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1	CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1	PKI-402	"['PKI-402', '1173204-81-3', 'PKI402', '1-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea', 'PKI 402', 'A5XSH56P2N', 'CHEMBL589258', '1-[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea', '1-[4-[3-Ethyl-7-(morpholin-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)carbonyl]phenyl]urea', '1-(4-(3-Ethyl-7-(morpholin-4-yl)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-5-yl)phenyl)-3-(4-((4-methylpiperazin-1-yl)carbonyl)phenyl)urea', ""N-(4-(3-Ethyl-7-(4-morpholinyl)-3H-1,2,3-triazolo(4,5-d)pyrimidin-5-yl)phenyl)-N'-(4-((4-methyl-1-piperazinyl)carbonyl)phenyl)urea"", ""Urea, N-(4-(3-ethyl-7-(4-morpholinyl)-3H-1,2,3-triazolo(4,5-d)pyrimidin-5-yl)phenyl)-N'-(4-((4-methyl-1-piperazinyl)carbonyl)phenyl)-"", 'ZAXFYGBKZSQBIV-UHFFFAOYSA-N', '1-{4-[3-ETHYL-7-(MORPHOLIN-4-YL)-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-5-YL]PHENYL}-3-[4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL]UREA', 'C29H34N10O3', 'UNII-A5XSH56P2N', 'MLS006010978', 'SCHEMBL3401810', 'DTXSID30657809', 'EX-A040', 'BCP02609', 'YWB20481', 'BDBM50308767', 'MFCD18251484', 's2739', 'AKOS022526182', 'CS-0565', 'SB19253', 'NCGC00346649-01', 'NCGC00346649-05', 'AC-32076', 'DA-47602', 'HY-10683', 'MS-30305', 'SMR004702781', 'J-504117', '1-[4-(3-Ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-5-yl)phenyl]-3-{4-[(4-methylpiperazin-1-yl)carbonyl]-phenyl}urea', '1-[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea', ""N-{4-[3-Ethyl-7-(morpholin-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]phenyl}-N'-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea"", 'FT-0741796', 'PKI-402', 'PKI-402', '1173204-81-3']"	570.281535	0.771420000000002	both	mcebio	pluskal_mce_1D3_L5_id
KXUNYNZTSOIXMY-UHFFFAOYSA-N	KXUNYNZTSOIXMY	CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1	CDK9-IN-8	"['CDK9-IN-8', '2105956-51-0', 'CHEMBL4078060', ""1-N-[4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'CDK9-IN-8?', 'EX-A5552', 'BDBM50268674', 'AKOS040732776', 'MS-30297', 'HY-102039', 'CS-0022833', 'G16548', ""N1-(4-{[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino}phenyl)-N'1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'CDK9-IN-8', 'CDK9-IN-8', '2105956-51-0']"	569.255066	3.482730000000002	both	mcebio	pluskal_mce_1D3_L5_id
AILRADAXUVEEIR-UHFFFAOYSA-N	AILRADAXUVEEIR	COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	Brigatinib	['Brigatinib', '1197953-54-0', 'ALUNBRIG', 'AP-26113', 'Brigatinib [USAN]', 'UNII-HYW8DB273J', 'HYW8DB273J', 'Brigatinib (AP-26113)', 'AP 26113', '(2-((5-chloro-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide', '2,4-Pyrimidinediamine, 5-chloro-N4-(2-(dimethylphosphinyl)phenyl)-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-', '(2-((5-Chloro-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethyl-,delta5-phosphanone', '2,4-Pyrimidinediamine, 5-chloro-N4-[2-(dimethylphosphinyl)phenyl]-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-', '5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine', '5-Chloro-N4-(2-(dimethylphosphoryl)phenyl)-N2-(2-methoxy-4-(4-(4-methylpiperazin-1- yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine', 'compound 11q (PMID: 27144831)', 'compound 11q [PMID: 27144831]', '5-Chloro-N~4~-[2-(Dimethylphosphoryl)phenyl]-N~2~-{2-Methoxy-4-[4-(4-Methylpiperazin-1-Yl)piperidin-1-Yl]phenyl}pyrimidine-2,4-Diamine', '5-Chloro-N4-(2-(dimethylphosphoryl)phenyl)-N2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine', '5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine', 'brigatinibum', 'Alunbrig (TN)', '6GY', 'BRIGATINIB [MI]', 'BRIGATINIB [INN]', 'BRIGATINIB [JAN]', 'Brigatinib (JAN/USAN)', 'Brigatinib [USAN:INN]', 'Brigatinib; AP26113', 'Brigatinib (AP26113)', 'BRIGATINIB [WHO-DD]', 'GTPL7741', 'BRIGATINIB [ORANGE BOOK]', 'CHEMBL3545311', 'SCHEMBL11916361', 'EX-A775', 'L01XE43', 'DTXSID501027929', 'AMY10294', 'BCP17214', 'BDBM50185140', 'MFCD29472221', 'NSC784728', 'NSC787457', 'AKOS030257612', 'CS-4278', 'DB12267', 'NSC-784728', 'NSC-787457', 'SB40412', 'NCGC00483924-01', 'AC-29958', 'AS-75176', 'HY-12857', 'NS00073439', 'S8229', 'D10866', 'EN300-6477855', 'Q27456393', 'Z2512157852', '(2-((5-CHLORO-2-((2-METHOXY-4-(4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL)PHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)PHENYL)DIMETHYL-,.DELTA.5-PHOSPHANONE', '(2-((5-Chloro-2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)pyrimidin-4-yl)amino)phenyl)dimethyl-lambda5-phosphanone', '5-Chloro-N4-(2-(dimethylphosphoryl)phenyl)-N2-(2-methoxy-4(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine', 'Brigatiib', '5-chloro-N4-[2-(dimethylphosphinyl)phenyl]-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-2,4-Pyrimidinediamine', 'DB-118419', 'FT-0700112', 'J3.535.964H', 'Brigatinib', 'Brigatinib', '1197953-54-0']	583.259138	2.72454	missing	mcebio	pluskal_mce_1D3_L5_id
PLCVJNJRUVNDEY-UHFFFAOYSA-N	PLCVJNJRUVNDEY	CC(=O)N1CCC(c2cc(-c3c(F)cc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1	CC(=O)N1CCC(c2cc(-c3c(F)cc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1	TAM-IN-2	['TAM-IN-2', '2135642-56-5', 'N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide', 'N-{4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl}-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide', 'SCHEMBL19377682', 'US9981975, Example 27', 'BDBM396965', 'EX-A5638', 'AKOS040739795', 'MS-30451', 'HY-126216', 'CS-0100080', 'G16890', 'TAM-IN-2', 'TAM-IN-2', '2135642-56-5']	583.214344	3.630810000000002	positive	mcebio	pluskal_mce_1D3_L5_id
FPVFCXYTLUJPQJ-UHFFFAOYSA-N	FPVFCXYTLUJPQJ	COc1c(OC)cc(CCNc2ncc3c(=O)n(-c4cc(F)ccc4)c(=O)[nH]c3n2)cc1	COc1c(OC)cc(CCNc2ncc3c(=O)n(-c4cc(F)ccc4)c(=O)[nH]c3n2)cc1	STL127705	['STL127705', '1326852-06-5', 'Compound L', '7-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-fluorophenyl)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione', '2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione', '7-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]-3-(3-fluorophenyl)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione', 'SCHEMBL18542912', 'SCHEMBL18542919', 'AKOS005731124', 'AKOS040739239', 'MS-27835', 'HY-122727', 'CS-0088546', 'G14103', 'EN300-18520625', '7-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-fluorophenyl)-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazine-2,4-dione', 'STL127705', 'STL127705', '1326852-06-5']	437.149932	2.1011100000000003	both	mcebio	pluskal_mce_1D3_L6_id
QTCFYQHZJIIHBS-UHFFFAOYSA-N	QTCFYQHZJIIHBS	O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cc([N+](=O)[O-])ccc1	O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cc([N+](=O)[O-])ccc1	IRAK-1-4 Inhibitor I	['IRAK-1-4 Inhibitor I', '509093-47-4', 'IRAK-1/4 Inhibitor', 'IRAK-1/4 Inhibitor I', 'Interleukin-1 Receptor-Associated-Kinase-1/4 Inhibitor', 'N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide', 'CHEMBL379787', 'N-(1-(2-morpholinoethyl)-1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide', 'N-(2-Morpholinylethyl)-2-(3-nitrobenzoylamido)-benzimidazole', 'IRAK-1-4 Inhibitor', 'IRAK-1/4 Inhibitor?', 'Benzamide, N-[1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl]-3-nitro-', 'MLS006010636', 'GTPL5990', 'SCHEMBL3600534', 'DTXSID50475143', 'QTCFYQHZJIIHBS-UHFFFAOYSA-N', 'HMS3229G05', 'HMS3263A20', 'HMS3744A07', '1-(2-(4-Morpholinyl)ethyl)-2-(3-nitrobenzoylamino)benzimidazole', 'BCP16164', 'EX-A1254', 'Tox21_501049', 'BDBM50184706', 'MFCD09752602', 's6598', 'AKOS026750497', 'N-[1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl]-3-nitrobenzamide', 'CCG-206760', 'CS-0704', 'LP01049', 'SDCCGSBI-0086683.P002', 'NCGC00186035-01', 'NCGC00186035-02', 'NCGC00186035-03', 'NCGC00186035-04', 'NCGC00186035-10', 'NCGC00261734-01', 'BS-17437', 'HY-13329', 'SMR001456469', 'Interleukin-1 Receptor-Associated-Kinase-1/4', 'F17398', 'IRAK-1/4 Inhibitor I, >=98% (HPLC), solid', 'Q27078097', 'N-[1-(2-morpholinoethyl)benzimidazol-2-yl]-3-nitro-benzamide', '1-(2-(4-morpholinyl) ethyl)-2-(3-nitrobenzoylamino) benzimidazole', '3-nitro-N-(1-(2-morpholin-4-yl-ethyl)-1H-benzoimidazol-2-yl)-benzamide', 'N-{1-[2-(morpholin-4-yl)ethyl]-1,3-benzodiazol-2-yl}-3-nitrobenzamide', 'N-{1-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazol-2-yl}-3-nitrobenzamide', 'IRAK1/4 Inhibitor I', 'J3.545.430F', '1-[2-(4-Morpholinyl)ethyl]-2-(3-nitrobenzoylamino)-1H-benzoimidazole', 'IRAL-1-4 Inhibitor I', 'IRAK-1-4 Inhibitor I', 'IRAL-1-4 Inhibitor I', '509093-47-4']	395.159354	1.2846499999999994	positive	mcebio	pluskal_mce_1D3_L6_id
JMGXJHWTVBGOKG-UHFFFAOYSA-N	JMGXJHWTVBGOKG	Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(OC(=O)c3ccccc3)c2)c1	Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(OC(=O)c3ccccc3)c2)c1	867331-82-6	['867331-82-6', 'TG 100801', 'TG100801', 'TG-100801', '4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[e][1,2,4]triazin-7-yl)phenyl benzoate', '1VZO7A0J9S', '4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-amino)benzo[e][1,2,4]triazin-7-yl)phenyl benzoate', '867331-82-6 (free base)', '[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate', 'UNII-1VZO7A0J9S', 'CID 11973736', 'CHEMBL403989', 'SCHEMBL12198196', 'BDBM97971', 'DTXSID20235791', 'BCP02570', 'NSC800948', 'AKOS016008711', 'CS-0785', 'DB05075', 'NSC-800948', 'NCGC00378840-01', 'NCGC00378840-02', 'HY-10186', 'MS-30410', 'TG100-801', 'NS00071888', 'F84838', 'A916109', 'US8481536, 561', 'Q27252966', '4-Chloro-3-[5-methyl-3-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-1,2,4-benzotriazin-7-yl]phenol 1-benzoate', 'PHENOL, 4-CHLORO-3-(5-METHYL-3-((4-(2-(1-PYRROLIDINYL)ETHOXY)PHENYL)AMINO)-1,2,4-BENZOTRIAZIN-7-YL)-, 1-BENZOATE', 'PHENOL, 4-CHLORO-3-(5-METHYL-3-((4-(2-(1-PYRROLIDINYL)ETHOXY)PHENYL)AMINO)-1,2,4-BENZOTRIAZIN-7-YL)-, BENZOATE (ESTER)', '867331-82-6', 'TG 100801', '867331-82-6']	579.203718	4.487120000000004	positive	mcebio	pluskal_mce_1D3_L6_id
GYQYAJJFPNQOOW-UHFFFAOYSA-N	GYQYAJJFPNQOOW	CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1	CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1	Gilteritinib	['Gilteritinib', '1254053-43-4', 'ASP2215', 'ASP-2215', 'Xospata', 'gilteritinibum', 'ASP 2215', 'UNII-66D92MGC8M', '66D92MGC8M', 'Gilteritinib(ASP2215)', '6-Ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)-amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide', '6-Ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide', 'Gilteritinib HCl', 'CHEBI:145372', 'MFCD28144685', '2-Pyrazinecarboxamide, 6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-', '2-Pyrazinecarboxamide, 6-ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-', '6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide', 'Gilteritinib [USAN:INN]', 'Gilteritinib (ASP2215)', '6-ethyl-3-(3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-((oxan-4-yl)amino)pyrazine-2-carboxamide', '6-ethyl-3-(3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide', 'C6F', 'GILTERITINIB [MI]', 'Gilteritinib (USAN/INN)', 'GILTERITINIB [INN]', 'GILTERITINIB [USAN]', 'Gilteritinib (ASP-2215)', 'GILTERITINIB [WHO-DD]', 'SCHEMBL282229', 'GTPL8708', 'CHEMBL3301622', 'L01XE54', 'BDBM144315', 'DTXSID701027949', 'BCP28756', 'EX-A2775', 'NSC787846', 'NSC787854', 'NSC788454', 'NSC800106', 's7754', 'AKOS030234455', 'CCG-270016', 'CS-3885', 'DB12141', 'NSC-787846', 'NSC-787854', 'NSC-788454', 'NSC-800106', 'SB16988', 'NCGC00481652-01', 'NCGC00481652-02', 'AC-29030', 'AS-35199', 'BG166434', 'HY-12432', 'SY099594', 'NS00073358', 'D10709', 'A901674', 'US8969336, 547', 'US8969336, 577', 'Q27077802', '6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-2-pyrazinecarboxamide', '6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-Ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidyl]phenyl]amino]-5-[(tetrahydropyran-4-yl)amino]pyrazine-2-carboxamide', 'DB-108103', 'A14411', '6-Ethyl-3-[3-methoxy-4-[4-(4-methylpiperazine-1-yl)piperidino]anilino]-5-[(tetrahydro-2H-pyran-4-yl)amino]pyrazine-2-carboxamide', '1254053-84-3', 'Gilteritinib hemifumarate', 'Gilteritinib fumarate', 'ASP-2215 hemifumarate', 'Gilteritinib fumarate [USAN]', 'UNII-5RZZ0Z1GJT', '5RZZ0Z1GJT', 'ASP2215 hemifumarate', '1254053-84-3 (hemifumarate)', '2-Pyrazinecarboxamide, 6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-, (2E)-2-butenedioate (2:1)', '2-Pyrazinecarboxamide, 6-ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-, (2E)-2-butenedioate (2:1)', '6-ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide hemifumarate', 'Xospata (TN)', 'CHEMBL3301603', 'SCHEMBL21819929', 'DTXSID001027950', 'Gilteritinib fumarate (JAN/USAN)', 'GILTERITINIB FUMARATE [JAN]', 'GILTERITINIB FUMARATE [WHO-DD]', 'GILTERITINIB FUMARATE [ORANGE BOOK]', 'D10800', 'Q27262795', 'Gilteritinib', 'Gilteritinib hemifumarate', '1254053-84-3']	552.353637	0.6029300000000047	positive	mcebio	pluskal_mce_1D3_L6_id
KUJBDJBMXOTNIT-UHFFFAOYSA-N	KUJBDJBMXOTNIT	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(CO)n(C(C)C)c5c4)n3)cc2)CC1	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(CO)n(C(C)C)c5c4)n3)cc2)CC1	Abemaciclib metabolite M20	['Abemaciclib metabolite M20', '2138499-06-4', 'LSN3106726', 'CDK4/6-IN-4', '[6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol', '?2-?Methanol Abemaciclib', 'SCHEMBL23387651', 'AKOS040732769', 'MS-29686', 'HY-129336', 'CS-0104893', 'G17076', 'Abemaciclib metabolite M20', 'Abemaciclib metabolite M20', '2138499-06-4']	522.266714	2.44172	both	mcebio	pluskal_mce_1D3_L6_id
AEJACXAFHXBVHF-UHFFFAOYSA-N	AEJACXAFHXBVHF	CCCS(=O)(=O)Nc1c(F)c(-n2cc(-c3cncnc3)c3c2ccc(N(C)C2CCN(CC)CC2)n3)c(F)cc1	CCCS(=O)(=O)Nc1c(F)c(-n2cc(-c3cncnc3)c3c2ccc(N(C)C2CCN(CC)CC2)n3)c(F)cc1	1392429-79-6	['1392429-79-6', 'BI-882370', 'BI 882370', 'XP 102', 'XP-102', 'V32TR55QP9', 'N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide', 'CHEMBL4212692', 'N-(3-{5-[(1-Ethylpiperidin-4-Yl)(Methyl)amino]-3-(Pyrimidin-5-Yl)-1h-Pyrrolo[3,2-B]pyridin-1-Yl}-2,4-Difluorophenyl)propane-1-Sulfonamide', 'N-[3-[5-[(1-ethyl-4-piperidinyl)methylamino]-3-(5-pyrimidinyl)-1H-pyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]-1-propanesulfonamide', '1-Propanesulfonamide, N-(3-(5-((1-ethyl-4-piperidinyl)methylamino)-3-(5-pyrimidinyl)-1H-pyrrolo(3,2-b)pyridin-1-yl)-2,4-difluorophenyl)-', 'N-(3-(5-((1-Ethyl-4-piperidinyl)methylamino)-3-(5-pyrimidinyl)-1H-pyrrolo(3,2-b)pyridin-1-yl)-2,4-difluorophenyl)-1-propanesulfonamide', 'N-(3-(5-((1-ethylpiperidin-4-yl)(methyl)amino)-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl)propane-1-sulfonamide', 'BI882370', 'UNII-V32TR55QP9', 'SCHEMBL16253644', 'BCP20821', 'EX-A1514', 'BDBM50457446', 'AT30550', 'AC-35488', 'MS-30299', 'HY-107779', 'CS-0030522', 'Q27455461', '54J', 'N-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide', 'N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluo', '1392429-79-6', 'BI-882370', '1392429-79-6']	569.238451	3.073230000000001	both	mcebio	pluskal_mce_1D3_L6_id
SRSGVKWWVXWSJT-ATVHPVEESA-N	SRSGVKWWVXWSJT	Cc1c(C(=O)NCCN2CCCC2)c(C)c(C=C2C(=O)Nc3c2cc(F)cc3)[nH]1	Cc1c(C(=O)NCCN2CCCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1	Toceranib	['Toceranib', '356068-94-5', 'Palladia', 'Toceranib free base', 'PHA-291639', '(Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-N-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrrole-3-carboxamide', 'Toceranib [USAN]', 'SU 11654', 'UNII-59L7Y0530C', '(Z)-5-(5-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidenemethyl)-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamide', '59L7Y0530C', 'DTXSID50189076', 'SU-11654', 'Toceranib (USAN)', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide', 'Toceranib(SU 11654; PHA 291639)', 'SU11654', 'TOCERANIB (EMA EPAR VETERINARY)', 'TOCERANIB [EMA EPAR VETERINARY]', '(Z)-5-((5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-PYRROLIDIN-1-YLETHYL)-1H-PYRROLE-3-CARBOXAMIDE', '1H-PYRROLE-3-CARBOXAMIDE, 5-((Z)-(5-FLUORO-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(1-PYRROLIDINYL)ETHYL)-', '5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide', 'PHA291639', 'Toceranib [USAN:INN]', 'toceranibum', 'Palladiar', '5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(PYRROLIDIN-1-YL)ETHYL)-1H-PYRROLE-3-CARBOXAMIDE', '5-(5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', 'TOCERANIB [INN]', 'TOCERANIB [MI]', 'CHEMBL13608', 'BDBM4818', 'GTPL11619', 'DTXCID80111567', 'SRSGVKWWVXWSJT-ATVHPVEESA-N', 'PHA 291639E', 'MFCD16038046', 'AKOS024457864', 'CS-0241', 'PHA 291639ESU11654', 'compound 12f [PMID: 12646019]', 'NCGC00378902-03', 'NCGC00378902-05', '5-[(Z)-(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamide', 'AC-26968', 'AS-31877', 'HY-10330', 'BCP0726000021', '4720B', 'D08503', 'EN300-7399740', 'A874574', '5-[5-fluoro-2-oxo-1, 2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3 Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '874819-74-6', 'Toceranib (phospate)', 'Toceranib phosphate', 'Toceranib (phosphate)', 'Toceranib phosphate [USAN]', 'PHA-291639E', '24F9PF7J3R', '(Z)-5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-n-(2-(pyrrolidin-1-yl)ethyl)-1h-pyrrole-3-carboxamide phosphate', 'Toceranib phosphate(SU 11654)', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;phosphoric acid', 'Toceranib phosphate (USAN)', 'UNII-24F9PF7J3R', 'SU11654 phosphate', 'PHA 291639  phosphate', 'CHEMBL2103833', 'TOCERANIB PHOSPHATE [MI]', 'HY-10330A', 'MFCD25372034', 's5272', 'AKOS037645104', 'CCG-269649', 'CS-1231', 'TOCERANIB PHOSPHATE [GREEN BOOK]', 'AS-57142', 'BT162330', 'D08544', 'Q27253845', '(Z)-5-((5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-PYRROLIDIN-1-YLETHYL)-1H-PYRROLE-3-CARBOXAMIDE PHOSPHATE', '1H-PYRROLE-3-CARBOXAMIDE, 5-((Z)-(5-FLUORO-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(1-PYRROLIDINYL)ETHYL)-, PHOSPHATE (1:1)', '5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide phosphate (1:1)', 'Toceranib', 'Toceranib (phospate)', '874819-74-6']	396.196154	2.43478	positive	mcebio	pluskal_mce_1D3_L6_id
JFOAJUGFHDCBJJ-UHFFFAOYSA-N	JFOAJUGFHDCBJJ	CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1	CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1	NMS-P715	['NMS-P715', '1202055-32-0', 'N-(2,6-Diethylphenyl)-1-Methyl-8-({4-[(1-Methylpiperidin-4-Yl)carbamoyl]-2-(Trifluoromethoxy)phenyl}amino)-4,5-Dihydro-1h-Pyrazolo[4,3-H]quinazoline-3-Carboxamide', 'CHEMBL1236095', 'N-(2,6-diethylphenyl)-1-methyl-8-[4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide', 'N-(2,6-diethylphenyl)-1-methyl-8-((4-((1-methylpiperidin-4-yl)carbamoyl)-2-(trifluoromethoxy)phenyl)amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide', 'NMSP715', 'GTPL9401', 'SCHEMBL1558596', 'NMS-P715?', 'JFOAJUGFHDCBJJ-UHFFFAOYSA-N', 'NMSP715; NMSP 715', 'BCP28244', 'BDBM50349102', 'AKOS030526312', 'CS-3396', 'compound 15 [PMID: 21723120]', 'NCGC00390549-01', 'AC-30241', 'HY-12382', 'MS-31073', 'F85064', 'A910501', 'Q27465504', '1H-Pyrazolo[4,3-h]quinazoline-3-carboxamide, N-(2,6-diethylphenyl)-4,5-dihydro-1-methyl-8-[[4-[[(1-methyl-4-piperidinyl)amino]carbonyl]-2-(trifluoromethoxy)phenyl]amino]-', 'N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDIN-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4H,5H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE', 'NMS P715;NMS-P 715', 'FT-0702072', 'NMS-P715', 'NMS-P715', '1202055-32-0']	676.309722	3.5064800000000025	both	mcebio	pluskal_mce_1D3_L6_id
XJZVCDVZCRLIKN-QWHCGFSZSA-N	XJZVCDVZCRLIKN	Cc1c(C)nc(Nc2cc(NC3CCCCC3N)nnc2C(N)=O)cc1	Cc1c(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc1	RO9021	['RO9021', '1446790-62-0', '6-{[(1r,2s)-2-Aminocyclohexyl]amino}-4-[(5,6-Dimethylpyridin-2-Yl)amino]pyridazine-3-Carboxamide', 'CHEMBL3237561', 'RO0921', 'RO-9021', '6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide', '6-(((1R,2S)-2-aminocyclohexyl)amino)-4-((5,6-dimethylpyridin-2-yl)amino)pyridazine-3-carboxamide', 'SCHEMBL15090991', 'AMY31048', 'EX-A1465', 'BDBM50007090', 's7286', 'AKOS032945110', 'CCG-268101', 'CS-5899', 'AC-35461', 'HY-16902', 'MS-25564', 'F85442', 'Q27451510', '0XF', '6-[(1r,2s)-2-amino-cyclohexylamino]-4-(5,6-dimethyl-pyridin-2-ylamino)-pyridazine-3-carboxylic acid amide', 'RO 9021;RO-9021', 'RO9021', 'RO9021', '1446790-62-0']	355.212058	0.7067800000000011	positive	mcebio	pluskal_mce_1D3_L6_id
YGUIFRMUMYTGAV-VIFPVBQESA-N	YGUIFRMUMYTGAV	CC1(CCCNC(=O)NCCCCC(N)C(=O)O)N=N1	CC1(CCCNC(=O)NCCCC[C@H](N)C(=O)O)N=N1	DiZPK	['DiZPK', '1337883-32-5', '(S)-2-aMino-6-(3-(3-(3-Methyl-3H-diazirin-3-yl)propyl)ureido)hexanoic acid', '3-(3-Methyl-3H-diazirin-3-yl)-propamino-carbonyl-Ne-L-lysine', 'N6-((3-(3-methyl-3H-diazirin-3-yl)propyl)carbamoyl)-L-lysine', '(2S)-2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid', '(2S)-2-amino-6-({[3-(3-methyl-3H-diazirin-3-yl)propyl]carbamoyl}amino)hexanoic acid', 'SCHEMBL18135320', 'C12H23N5O3', 'EX-A2530', 'AKOS030526417', 'CS-4117', 'AC-36116', 'AS-73145', 'HY-12801', 'D71042', 'A888023', 'EN300-19596418', '(S)-2-aMino-6-(3-(3-(3-Methyl-3H-diazirin-3-yl)propyl)ureido)hexanoicacid', 'MFCD28900721', '11337883-32-5', 'DiZPK', 'DiZPK', '11337883-32-5']	285.18009	0.8300000000000014	positive	mcebio	pluskal_mce_1D3_L7_id
MLBVMOWEQCZNCC-OEMFJLHTSA-N	MLBVMOWEQCZNCC	CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	Fosamprenavir	['Fosamprenavir', '226700-79-4', 'GW433908', 'Fosamprenavir [INN]', 'FOS-APV', 'GW-433908', 'VX-175', 'VX 175', 'Fosamprenavir (INN)', '[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate', 'WOU1621EEG', 'CHEBI:82941', 'GW433908A', 'fos-amprenavir', 'Amprenavir phosphate', 'GW 433908', 'Telzir(TM)', 'Lexiva (TM)', 'HSDB 7340', 'UNII-WOU1621EEG', '(3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)carbamic acid C-(tetrahydro-3-furanyl) ester', 'GW433908A (*Sodium Salt*)', 'GW433908G (*Calcium Salt*)', 'GW 908', 'GW-908', 'GW908 cpd', 'VX175 cpd', 'FOSAMPRENAVIR [MI]', 'CHEMBL1664', 'FOSAMPRENAVIR [HSDB]', 'SCHEMBL34080', 'FOSAMPRENAVIR [VANDF]', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)-, C-((3S)-tetrahydro-3-furanyl) ester', 'FOSAMPRENAVIR [WHO-DD]', 'DTXSID2048296', 'GTPL12682', 'DTXSID20861514', 'MLBVMOWEQCZNCC-OEMFJLHTSA-N', 'VX175', 'CS-M2417', 'EX-A6824', 'AKOS032960329', 'DB01319', '((3S)Oxolan-3-yloxy)-N-((1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-(phosphonooxy)propyl)carboxamide', '[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-phosphonooxy-propyl]carbamate', 'AS-56492', 'FPV', 'HY-78726', 'NS00007849', 'C12723', 'D02497', 'EN300-19659831', 'Q1385311', '(3S)-TETRAHYDRO-3-FURYL ((.ALPHA.S)-.ALPHA.-((1R)-1-HYDROXY-2-(N1-ISOBUTYLSULFANILAMIDO)ETHYL)PHENETHYL)CARBAMATE PHOSPHATE (ESTER)', '(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-phenyl-3-(phosphonooxy)butan-2-yl]carbamate', '(S)-TETRAHYDROFURAN-3-YL ((2S,3R)-4-(4-AMINO-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYL-3-(PHOSPHONOOXY)BUTAN-2-YL)CARBAMATE', '{[(2R,3S)-1-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid', '{[(2R,3S)-1-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid', '1257693-05-2', 'CARBAMIC ACID, ((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-1-(PHENYLMETHYL)-2-(PHOSPHONOOXY)PROPYL)-, C-(3S)-TETRAHYDRO-3-FURANYL) ESTER', 'N-[3-[N-(4-aminophenylsulfonyl)-N-isobutylamino]-1(s)-benzyl-2(r)-(phosphonooxyl)propyl]carbamic acid tetrahydrofuran-3(s)-yl ester', 'rel-(3R)-Tetrahydro-3-furanyl N-[(1R,2S)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)-2-(phosphonooxy)propyl]carbamate', '226700-81-8', 'Fosamprenavir (Calcium Salt)', 'Fosamprenavir calcium', 'Fosamprenavir Calcium Salt', 'Lexiva', 'Telzir', 'Fosamprenavir calcium [USAN]', 'GW433908G', 'GW 433908G', 'GW-433908G', 'ID1GU2627N', 'DTXSID0046777', 'Lexiva (TN)', 'calcium;[(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] phosphate', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)-, C-((3S)-tetrahydro-3-furanyl) ester, calcium salt (1:1)', 'Fosamprenavir calcium (USAN)', 'Amprenavir phosphate calcium', 'Calcium (2R,3S)-1-(4-amino-N-isobutylphenylsulfonamido)-4-phenyl-3-(((((S)-tetrahydrofuran-3-yl)oxy)carbonyl)amino)butan-2-yl phosphate', 'UNII-ID1GU2627N', 'Telzir (TN)', 'NCGC00168771-01', '((3S)Oxolan-3-yloxy)-N-((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-benzyl-2-(phosphonooxy)propyl)carboxamide calcium salt', 'MLS006012033', 'SCHEMBL1649283', 'CHEMBL1200734', 'DTXCID8026777', 'AMY6787', 'Tox21_112632', 'FOSAMPRENAVIR CALCIUM [MART.]', 'AKOS015950832', 'FOSAMPRENAVIR CALCIUM [WHO-DD]', 'CS-1411', 'FOSAMPRENAVIR CALCIUM SALT [MI]', 'FOSAMPRENAVIR CALCIUM [EMA EPAR]', 'Fosamprenavir calcium, >=98% (HPLC)', '(3S)-Tetrahydro-3-furyl ((alphaS)-alpha-((1R)-1-hydroxy-2-(N(sup 1)-isobutylsulfanilamido)ethyl)phenethyl)carbamate, calcium phosphate (ester) (1:1)', 'AS-82030', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)-, C-((3S)-tetrahydro-3-furanyl) ester, calcium salt', 'HY-17431', 'SMR004703563', 'FOSAMPRENAVIR CALCIUM [ORANGE BOOK]', 'CAS-226700-81-8', 'C74170', 'D03835', 'Q27280661', '(3S)-TETRAHYDRO-3-FURYL ((.ALPHA.S)-.ALPHA.-((1R)-1-HYDROXY-2-(N(SUP 1)-ISOBUTYLSULFANILAMIDO)ETHYL)PHENETHYL)CARBAMATE, CALCIUM PHOSPHATE (ESTER) (1:1)', '(3S)-Tetrahydro-3-furyl [(alphaS)-alpha-[(1R)-1-hydroxy-2-(N1-isobutylsulfanilamido)ethyl]phenethyl]carbamate, calcium phosphate (ester) (1:1)', 'Calcium(2R,3S)-1-(4-amino-N-isobutylphenylsulfonamido)-4-phenyl-3-(((((S)-tetrahydrofuran-3-yl)oxy)carbonyl)amino)butan-2-ylphosphate', 'Fosamprenavir', 'Fosamprenavir (Calcium Salt)', '226700-81-8']	585.190987	1.97647	both	mcebio	pluskal_mce_1D3_L7_id
QXWYKJLNLSIPIN-JGVFFNPUSA-N	QXWYKJLNLSIPIN	NC(C(=O)O)C(O)c1cc(O)c(O)cc1	N[C@H](C(=O)O)[C@H](O)c1cc(O)c(O)cc1	droxidopa	['droxidopa', '23651-95-8', 'L-DOPS', 'DOPS', 'Northera', '(2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid', '3916-18-5', 'DL-threo-Droxidopa', 'DL-threo-3,4-Dihydroxyphenylserine', 'threo-Dopaserine', 'DL-threo-DOPS', 'L-Threodops', 'L-threo-DOPS', 'Norethra', 'DL-threo-Dihydroxyphenylserine', 'L-dihydroxyphenylserine', 'droxidopum', 'Droxydopa', 'SM 5688', 'CHEBI:31524', 'Threo-dihydroxyphenylserine', 'L-threo-dihydroxyphenylserine', 'Droxidopa [Latin]', 'UNII-J7A92W69L7', 'L-Tyrosine, beta,3-dihydroxy-, threo-', 'Droxidopa (L-DOPS)', 'J7A92W69L7', 'Serine, 3-(3,4-dihydroxyphenyl)-, DL-threo-', '(betaR)-beta,3-dihydroxy-L-tyrosine', 'L-threo-3-(3,4-Dihydroxyphenyl)serine', 'L-Tyrosine, beta,3-dihydroxy-, (betaR)-', '24A0V01WKS', 'DTXSID6046422', '(-)-(2S,3R)-2-Amino-3-hydroxy-3-(3,4-dihydroxyphenyl)propionic acid', 'Droxidopa (Latin)', '(2S,3R)-3,4-dihydroxy-phenylserine', 'SM-5688', 'L-Tyrosine, beta,3-dihydroxy-, (beta-R)-', 'THREO-3,4-DIHYDROXYPHENYLSERINE, L-', 'DROXIDOPA (MART.)', 'DROXIDOPA [MART.]', 'Serine, 3-(3,4-dihydroxyphenyl)-, L-threo-', 'L-threo-3,4-dihydroxyphenylserine', '(-)-(2S,3R)-2-amino-3-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid', 'threo DOPS', 'threo-DOPS', '(-)-(2S,3R)-2-AMINO-3-(3,4-DIHYDROXYPHENYL)-3-HYDROXYPROPANOIC ACID', '3,4 threo DOPS', '3,4-threo-DOPS', 'threo-beta,3-Dihydroxy-DL-tyrosine', 'EINECS 223-480-5', 'beta,3-Dihydroxy-DL-tyrosine threo-', '3,4-Dihydroxyphenylserine', 'L-DOPS;DOPS;SM5688', 'DTXCID4026422', 'BRN 2852792', 'UNII-24A0V01WKS', 'DL-threo-3-(3,4-Dihydroxyphenyl)serine', 'Droxidopa (L-DOPS,SM-5688)', 'Droxidopa [USAN:INN:JAN]', 'L-threo-Droxidopa', 'L-threo 3,4-Dihydroxyphenylserine', 'Northera (TN)', 'DL threo 3,4 Dihydroxyphenylserine', 'L-threo DOPS', '1260173-94-1', 'Dops (TN)', 'DL-Tyrosine, beta,3-dihydroxy-, threo-', 'DROXIDOPA [INN]', 'DROXIDOPA [JAN]', 'DROXIDOPA [MI]', 'threo-2-Amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropionic acid', 'DL-threo-beta-(3,4-Dihydroxyphenyl)serine', 'DROXIDOPA [USAN]', 'DL-Tyrosine, .beta.,3-dihydroxy-, threo-', 'DROXIDOPA [VANDF]', 'DROXIDOPA [WHO-DD]', '1-14-00-00685 (Beilstein Handbook Reference)', 'SCHEMBL134299', 'GTPL7391', 'Droxidopa (JP17/USAN/INN)', 'DROXIDOPA [ORANGE BOOK]', 'CHEMBL2103827', 'C01CA27', '(2RS,3RS)-2-Amino-3-(3,4-dihydroxy-phenyl)-3-hydroxy-propionic acid;DL-DOPS;DL-Droxidopa', 'DTXSID201017236', 'BCP06516', 'BDBM50103611', 'MFCD00799030', 's3041', 'SM5688', 'L-DOPS, >=98% (HPLC)', 'AKOS015889899', 'CCG-222060', 'DB06262', 'NCGC00344531-04', 'AS-61328', 'HY-13458', 'H-DL--(3,4-Dihydroxyphenyl)-DL-Ser-OH', 'D4235', 'NS00045584', '3,4-DIHYDROXYPHENYLSERINE-THREO, DL-', 'DL-threo- beta -(3,4-Dihydroxyphenyl)serine', '(-)-threo-3-(3,4-Dihydroxyphenyl)-L-serine', 'D01277', 'D90266', 'AB01566868_01', 'EN300-9430063', 'A816824', 'Q907853', 'SR-01000883755', 'Droxidopa (L-threo-3-(3,4-Dihydroxyphenyl)serine)', 'Q-201050', 'SR-01000883755-1', 'L-TYROSINE, .BETA.,3-DIHYDROXY-, (.BETA.R)-', 'D-TYROSINE, .BETA.,3-DIHYDROXY-, (.BETA.S)-REL-', '23651-95-8,1260173-94-1(HCl)', '(2S,3R)-2-Amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropionic Acid', '(2S,3R)-3-(3,4-Dihydroxyphenyl)-2-amino-3-hydroxypropanoic acid', '(2RS,3RS)-2-AMINO-3-(3,4-DIhydroxyphenyl)-3-HYDROXY-propanoic acid', 'droxidopa', 'Droxidopa', '23651-95-8']	213.063722	-1.43643	missing	mcebio	pluskal_mce_1D3_L7_id
WJAUCQGVENTPFG-UHFFFAOYSA-L	WJAUCQGVENTPFG	CCC1=C(C)C2Cc3c(CC)c(C)c4n3[Sn](Cl)(Cl)n3c(c(C)c(CCC(=O)O)c3CC3NC(C4)C(C)=C3CCC(=O)O)CC1N2	CCC1=C(C)C2Cc3c(CC)c(C)c4n3[Sn](Cl)(Cl)n3c(c(C)c(CCC(=O)O)c3CC3NC(C4)C(C)=C3CCC(=O)O)CC1N2	Tin(IV) mesoporphyrin IX (dichloride)	['Tin(IV) mesoporphyrin IX (dichloride)', '106344-20-1', 'Tin(IV) mesoporphyrin IX (dichloride)', 'Tin(IV) mesoporphyrin IX (dichloride)', '106344-20-1']	764.191806	5.581440000000003	missing	mcebio	pluskal_mce_1D3_L7_id
YTINZZFBHWSAGL-NDEPHWFRSA-N	YTINZZFBHWSAGL	N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1	N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1	Mezigdomide	['Mezigdomide', 'CC-92480', '2259648-80-9', 'UNII-LA88IH4O02', 'Mezigdomide [USAN]', 'LA88IH4O02', 'CC92480', 'WHO 11455', '4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile', '(S)-4-(4-(4-(((2-(2,6-Dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)oxy)methyl)benzyl)piperazin-1-yl)-3-fluorobenzonitrile', '(83S)-12-fluoro-71,82,86-trioxo-71,73-dihydro-6-oxa-7(4,2)-isoindola-2(1,4)-piperazina-8(3)-piperidina-1(1),4(1,4)-dibenzenaoctaphane-14-carbonitrile', 'Benzonitrile, 4-(4-((4-(((2-((3S)-2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1Hisoindol-4-yl)oxy)methyl)phenyl)methyl)-1-piperazinyl)-3-fluoro-', 'QFC', 'Mezigdomide [WHO-DD]', 'MEZIGDOMIDE [INN]', 'CHEMBL4648616', 'SCHEMBL20608563', 'GTPL12718', 'BCP32805', 'EX-A5597', 's8975', 'AKOS040732735', 'AT18067', 'compound 4 [PMID: 32130004]', 'MS-30267', 'HY-129395', 'CC 92480; CC92480', 'CS-0105182', '4-(4-((4-(((2-((3S)-2,6-DIOXOPIPERIDIN-3-YL)-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-4- YL)OXY)METHYL)PHENYL)METHYL)PIPERAZIN-1-YL)-3-FLUOROBENZONITRILE', '4-[4-({4-[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}oxy)methyl]phenyl}methyl)piperazin-1-yl]-3-fluorobenzonitrile', 'BENZONITRILE, 4-(4-((4-(((2-((3S)-2,6-DIOXO-3-PIPERIDINYL)-2,3-DIHYDRO-1-OXO-1H-ISOINDOL-4-YL)OXY)METHYL)PHENYL)METHYL)-1-PIPERAZINYL)-3-FLUORO-', 'Mezigdomide', 'CC-92480', '2259648-80-9']	567.228183	2.24301	both	mcebio	pluskal_mce_1D3_L7_id
RAKQPZMEYJZGPI-LJWNYQGCSA-N	RAKQPZMEYJZGPI	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	Menaquinone-7	['Menaquinone-7', 'Menaquinone 7', '2124-57-4', 'Vitamin K2(35)', 'Menaquinone K7', 'Vitamin MK 7', 'Menakinon 7', 'MK-7', '8427BML8NY', '(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-3-methyl-1,4-naphthalenedione', '1,4-Naphthalenedione, 2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-3-methyl-, (all-E)-', '2-((2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-Heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-3-methylnaphthalene-1,4-dione', 'CHEBI:44245', '13425-62-2', '2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-dione', '2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3-methylnaphthalene-1,4-dione', '2-Methyl-3-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptenyl)-1,4-naphthoquinone', 'Mk7', '(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosahept-aenyl)-3-methyl-1,4-naphthoquinone', 'Menaquinone 7, Synthetic', 'Menaquinone 7, Synthetic (90%)', 'Menaquinone K', 'Menlaquinone 7', 'MFCD06200757', 'HSDB 1040', 'menaquinone(7)', 'Menaquinone MK-7', '2-((2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-3-methylnaphthalene-1,4-dione', 'trans-menaquinone 7', 'Vitamin MK-7', 'Vitamin K2-7', 'Vitamin K2-7;Vitamin K2(35);Vitamin MK-7', 'UNII-8427BML8NY', 'MENAQUINONE 7 [MI]', 'MENAQUINONE-7 [DSC]', 'Vitamin MK-7Vitamin K2-7', 'MENAQUINONE 7 [HSDB]', 'MENAQUINONE-7 [INCI]', 'SCHEMBL436068', 'CHEMBL1230575', 'MENAQUINONE-7 [USP-RS]', 'MENAQUINONE-7 [WHO-DD]', 'DTXSID801317474', 'Vitamin K2 Menaquinone-7 (MK-7)', 'AKOS027326821', 'DB13075', '1,4-Naphthalenedione, 2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosahept-aenyl)-3-methyl-, (all-E)-', '1,4-Naphthoquinone, 2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosahept-aenyl)-3-methyl-, (all-E)-', 'AC-36642', 'AS-78195', 'HY-112499', 'CS-0046153', 'NS00072810', 'J-013950', 'Q27120546', '(All-ee)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-3-methyl-1,4-naphthalenedione', '1,4-NAPHTHALENEDIONE, 2-((2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETHYL-2,6,10,14,18,22,26-OCTACOSAHEPTAENYL)-3-METHYL-', '1,4-NAPHTHOQUINONE, 2-(3,7,11,15,19,23,27-HEPTAMETHYL-2,6,10,14,18,22,26-OCTACOSAHEPTAENYL)-3-METHYL-, (ALL-E)-', '2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-Heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl]-3-methylnaphthoquinone #', 'Menaquinone 7-[d7]', 'Menanquinone-7', 'Menaquinone-7', 'Menanquinone-7', '2124-57-4']	648.490631	13.98797999999997	missing	mcebio	pluskal_mce_1D3_L7_id
ZADWXFSZEAPBJS-SNVBAGLBSA-N	ZADWXFSZEAPBJS	Cn1cc(CC(N)C(=O)O)c2ccccc21	Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21	1-Methyl-D-tryptophan	['1-Methyl-D-tryptophan', 'Indoximod', '110117-83-4', 'D-Tryptophan, 1-methyl-', 'D-1MT', 'Indoximod (NLG-8189)', 'D-1-methyltryptophan', 'D-(+)-1-Methyltryptophan', '1-Methyltryptophan', '(R)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid', '(2R)-2-amino-3-(1-methylindol-3-yl)propanoic acid', '1-methyltryptophan, d-', 'TX5CYN1KMZ', 'NLG-8189', 'NSC-721782', '(2R)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid', '1-MT', 'D-l-Methyltryptophan', 'D-Trp(Me)-OH', 'UNII-TX5CYN1KMZ', 'Indoximod [USAN:INN]', 'MFCD00274271', '(2R)-2-azaniumyl-3-(1-methylindol-3-yl)propanoate', 'indoximod [USAN]', 'NLG 8189', '1-Methyl-D-tryptophane', 'INDOXIMOD [INN]', 'Indoximod (USAN/INN)', 'N-1-Methyl-D-tryptophan', 'D-Tryptophen, 1-methyl-', 'INDOXIMOD [WHO-DD]', 'SCHEMBL934800', '1-Methyl-D-tryptophan, 95%', 'CHEMBL571209', 'GTPL8226', 'DTXSID40911500', 'ZADWXFSZEAPBJS-SNVBAGLBSA-N', 'AMY22762', 'BDBM50207089', 'NSC721782', 's7756', 'AKOS015850753', 'AKOS015898463', 'CCG-266709', 'CS-4941', 'DB12827', 'NSC 721782', 'SMP2_000028', 'NCGC00346842-01', 'AC-32784', 'AS-15999', 'HY-16724', '1-Methyl-D-tryptophan (H-D-Trp(Me)-OH)', 'DB-002380', 'NLG-8189; D1MT; 1-methyl-D-tryptophan', 'NS00068184', 'D10640', 'F20545', 'A802144', 'J-002381', 'BRD-K93255255-001-01-3', 'Q27078057', 'Indoximod (NLG-8189 pound(c)', 'A14397', '1-Methyl-D-tryptophan', 'Indoximod', '110117-83-4']	218.105528	0.6495699999999995	missing	mcebio	pluskal_mce_1D3_L7_id
XZAFZXJXZHRNAQ-STQMWFEESA-N	XZAFZXJXZHRNAQ	CNC1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)CC1OC	CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC	Voreloxin	['Voreloxin', 'vosaroxin', '175414-77-4', 'SNS-595', 'AG-7352', 'AG 7352', 'SPC-595', 'Vosaroxin (USAN)', 'Vosaroxin [USAN]', 'K6A90IIZ19', '7-((3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl)-4-oxo-1-(thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'Quinprezo', '174726-60-4', '7-((3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl)-4-oxo-1-(thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid.', 'trans-7-(3-Methoxy-4-(methylamino)pyrrolidin-1-yl)-4-oxo-1-(thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'SNS 595', 'SPC 595', 'Vosaroxin [USAN:INN]', 'UNII-K6A90IIZ19', 'SNS-595;Vosaroxin;AG 7352', 'C18H19N5O4S', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 1,4-DIHYDRO-7-((3S,4S)-3-METHOXY-4-(METHYLAMINO)-1-PYRROLIDINYL)-4-OXO-1-(2-THIAZOLYL)-', '1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-[(3S,4S)-3-methoxy-4-(methylamino)-1-pyrrolidinyl]-4-oxo-1-(2-thiazolyl)-', '7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid', 'AG7352', '1,4-Dihydro-7-(3-methoxy-4-methylamino-1-pyrrolidinyl)-4-oxo-1-(2-thiazolyl)-1,8-naphthyridine-3-carboxylic acid', 'VOSAROXIN [INN]', '(+)-AG-7352', 'VOSAROXIN [MART.]', 'VOSAROXIN [WHO-DD]', 'CHEMBL68117', 'SCHEMBL674441', 'DTXSID50938662', 'EX-A847', 'Voreloxin;SNS-595;AG 7352', 'MFCD13185156', 'NSC760764', 'AKOS030526660', 'CS-0790', 'DB11999', 'NSC-760764', 'AC-36005', 'HY-10534', 'Vosaroxin hydrochloride, >=98% (HPLC)', 'NS00071778', 'SW219924-1', 'D08024', 'A911613', 'J-690243', 'Q18395775', '(+)-7-((3S,4S)-3-METHOXY-4-(METHYLAMINO)PYRROLIDIN-1-YL)-4-OXO-1-(THIAZOL-2-YL)-1,4-DIHYDRO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID', '1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-(3-methoxy-4-(methylamino)-1-pyrrolidinyl)-4-oxo-1-(2-thiazolyl)-, (3S-trans)-', '7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '960398-99-6', '(+)-7-[3(S)-methoxy-4(s)-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(2-thiazolyl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '175519-16-1', 'Voreloxin (hydrochloride)', 'Voreloxin Hydrochloride', '7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride', 'VoreloxinHydrochloride', 'Vosaroxin Hydrochloride', 'SNS-595 hydrochloride', 'CHEMBL543336', 'SCHEMBL7824841', 'SNS-595 hydrochlorideVosaroxin', 'SNS-595 Hydrochloride;Vosaroxin Hydrochloride;AG 7352 Hydrochloride', 'DTXSID70438412', 'Voreloxin (SNS-595) hydrochloride', 's7518', 'CCG-269101', 'CS-0927', 'AC-33075', 'HY-16518', 'MS-27849', 'F84864', 'SNS-595 Hydrochloride;AG 7352 Hydrochloride', '1,4-DIHYDRO-7-[(3S,4S)-3-METHOXY-4-(METHYLAMINO)-1-PYRROLIDINYL]-4-OXO-1-(2-THIAZOLYL)-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE', 'Voreloxin', 'Voreloxin (hydrochloride)', '175519-16-1']	401.115775	0.8095399999999997	both	mcebio	pluskal_mce_1D3_L7_id
NJCJBUHJQLFDSW-UHFFFAOYSA-N	NJCJBUHJQLFDSW	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1	Rufloxacin	"['Rufloxacin', '101363-10-4', 'MF 934', '7H-Pyrido[1,2,3-de]-1,4-benzothiazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-', 'NSC-759835', 'CHEBI:8909', 'Rufloxacin (INN)', 'Monos', 'Y521XM2900', 'Rufloxacine', 'Rufloxacino', 'Rufloxacinum', 'RUFLOXACIN [INN]', '9-Fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid;9-Fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid', '9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid', 'SMR000466373', 'C17H18FN3O3S', 'Rufloxacine [French]', 'Rufloxacinum [Latin]', 'Rufloxacino [Spanish]', 'Rufloxacin [INN:BAN]', 'SR-01000612324', 'NCGC00074024-02', 'UNII-Y521XM2900', 'RUFLOXACIN [MI]', 'RUFLOXACIN [WHO-DD]', 'MLS000759502', 'MLS001424127', 'SCHEMBL135502', 'CHEMBL295619', 'DTXSID6048412', 'GTPL12473', 'HMS2051K22', 'HMS2090N07', 'HMS3264M18', 'HMS3393K22', 'HMS3715P09', 'Pharmakon1600-01502335', 'HY-B0902', 'RKL10066', 'NSC759835', 'AKOS004120047', 'CCG-100908', 'CS-4367', 'DB13772', 'NC00158', 'NSC 759835', 'AS-79943', 'FT-0631011', 'NS00011862', 'D02474', 'AB00474020-18', 'AB00474020-20', 'AB00474020_21', 'Q3942356', 'SR-01000612324-5', 'SR-01000612324-6', '7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '8-fluoro-9-(4-methylpiperazin-1-yl)-6-oxo-2,3-dihydro-6h-1-thia-3a-aza-phenalene-5-carboxylic acid', '9-Fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzothiazine-6-carboxylic acid', '9-Fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acid', '9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7h-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid', 'BBL008945', 'STK711124', '8-Fluoro-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-thia-3a-aza-phenalene-5-carboxylic acid', '106017-08-7', 'Rufloxacin hydrochloride', 'Tebraxin', 'MF-934', 'RUFLOXACIN HCl', 'Qari', 'Rufloxacin(hydrochloride)', 'DTXSID0045709', 'MFCD00912283', '9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid hydrochloride', '1643374N6L', 'DTXCID8025709', 'Rufloxacin hydrochloride 100 microg/mL in Acetonitrile:Dimethylsulfoxide', '2,3-Dihydro-9-fluoro-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acid hydrochloride;2,3-Dihydro-9-fluoro-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acid hydrochloride', '7-Fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride', 'CAS-106017-08-7', 'Rufloxacin (hydrochloride)', 'monose', 'UNII-1643374N6L', 'Qari (TN)', 'MF-934 hydrochloride', 'RUFLOXACINHYDROCHLORIDE', 'SCHEMBL51616', '7H-Pyrido[1,2,3-de]-1,4-benzothiazine-6-carboxylicacid, 9-fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrochloride(1:1)', 'MLS000041115', 'CHEMBL1385206', 'HY-B0902A', 'BCP13481', 'Tox21_110990', 'ISF-09334', 'RUFLOXACIN HYDROCHLORIDE [MI]', 'AKOS015913984', 'Tox21_110990_1', 'RUFLOXACIN HYDROCHLORIDE [MART.]', 'NCGC00074024-03', 'RUFLOXACIN HYDROCHLORIDE [WHO-DD]', '7H-Pyrido(1,2,3-de)(1,4)benzothiazine-6-carboxylic acid, 2,3-dihydro-9-fluoro-10-(4-methyl-1-piperazinyl)-7-oxo-, monohydrochloride', 'AC-18051', 'AS-76826', 'SMR000046069', 'DB-040673', 'FT-0631036', 'D08496', 'F85190', 'J-001520', 'Q27251777', '7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride', '7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride', '7-Fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydron;chloride', '9-Fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid (HCl)', ""9-FLUORO-10-(N-(4'-METHYL)-PIPERAZINYL)-7-OXO-2,3-DIHYDRO-7H-PYRIDO(1,2,3)(1,4)BENZOTHIAZINE-6-CARBOXYLIC ACID HYDROCHLORIDE"", 'Rufloxacin', 'Rufloxacin hydrochloride', '106017-08-7']"	363.105291	1.62444	positive	mcebio	pluskal_mce_1D3_L7_id
WAXQNWCZJDTGBU-UHFFFAOYSA-N	WAXQNWCZJDTGBU	Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	Netupitant	['Netupitant', '290297-26-6', '2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide', '2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide', 'Ro-67-3189', 'Ro-673189000', 'Ro 67-3189/000', 'CHEMBL206253', 'CHEBI:85155', '7732P08TIR', 'Benzeneacetamide, N,alpha,alpha-trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-', 'CID 6451149', 'Ro 67-31898/000', '2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-o-tolylpyridin-3-yl)propanamide', '2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide', 'Netupitant [USAN]', 'Netupitant [USAN:INN]', 'UNII-7732P08TIR', 'Benzeneacetamide, N,alpha,alpha-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)-', 'CID6451149', 'NETUPITANT [MI]', 'NETUPITANT [INN]', 'Netupitant (USAN/INN)', 'NETUPITANT [VANDF]', 'NETUPITANT [WHO-DD]', 'SCHEMBL445804', 'GTPL5742', 'NETUPITANT [ORANGE BOOK]', 'DTXSID50183271', 'GLXC-15009', 'HMS3887E19', 'BCP08751', 'EX-A2747', 'BDBM50178574', 'MFCD25976831', 's4654', 'AKOS027251056', 'CCG-270121', 'CS-3337', 'DB09048', 'SB18973', 'CID-6451149', 'NCGC00390569-01', '2-(3,5-Bis(trifluoromethyl)phenyl)-N-methyl-N-(4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl)-2-methylpropanamide', 'AC-29232', 'AS-10239', 'HY-16346', 'Ro 67-31898', 'AKYNZEO CAPSULE COMPONENT NETUPITANT', 'NETUPITANT COMPONENT AKYNZEO CAPSULE', 'NS00040679', 'D05152', 'EN300-24106668', 'RO-67-3189/000', 'Q19598139', 'Z2037279612', '2-(3,5-Bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-O-tolylpyridin-3-yl)propanamide, AldrichCPR', '2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1yl)-4-(o-tolyl)pyridin-3yl)propanamide', '2-(3,5-bis-trifluoromethyl-phenyl)-N-methyl-N-[6-(4-methyl-piperazin-1-yl)-4-o-tolyl-pyridin-3-yl]-isobutyramide', '2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamide', 'BENZENEACETAMIDE, N,.ALPHA.,.ALPHA.-TRIMETHYL-N-(4-(2-METHYLPHENYL)-6-(4-METHYL-1-PIPERAZINYL)-3-PYRIDINYL)-3,5-BIS(TRIFLUOROMETHYL)-', 'GAW', 'N,alpha,alpha-Trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-benzeneacetamide', 'FT-0699740', 'A14428', 'Netupitant', 'Netupitant', '290297-26-6']	578.248031	5.426940000000006	positive	mcebio	pluskal_mce_1D3_L7_id
XGPBJCHFROADCK-UHFFFAOYSA-N	XGPBJCHFROADCK	Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1	Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1	CX-5461	['CX-5461', '1138549-36-6', 'CX5461', 'CX 5461', '2-(4-methyl-1,4-diazepan-1-yl)-N-((5-methylpyrazin-2-yl)methyl)-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1,8]naphthyridine-6-carboxamide', 'Pidnarulex', '3R4C5YLB9I', '2-(4-Methyl-1,4-diazepan-1-yl)-N-((5-methylpyrazin-2-yl)methyl)-5-oxo-5H-benzo(4,5)thiazolo(3,2-a)(1,8)naphthyridine-6-carboxamide', '2-(Hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-N-[(5-methyl-2-pyrazinyl)methyl]-5-oxo-5H-benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide', 'UNII-3R4C5YLB9I', '2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide', 'CS-0568', 'PIDNARULEX [INN]', 'CHEMBL4303309', 'SCHEMBL12254622', 'CHEBI:95090', 'DTXSID20150591', 'CHEBI:156287', 'HMS3426K15', 'BCP02547', 'EX-A1303', 'NSC782164', 's2684', 'AKOS026750351', 'BCP9000561', 'NSC-782164', 'SB17209', 'NCGC00346627-01', 'NCGC00346627-04', 'NCGC00346627-08', 'AC-32745', 'AS-16363', 'BC168026', 'CX-5461?', 'HY-13323', 'H11164', 'J-506426', 'CX-5461,CAS:1138549-36-6', 'Q27166854', '2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-5H-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide', '2-(Hexahydro-4-methyl-1h-1,4-diazepin-1-yl)-n-[(5-Methyl-2-pyrazinyl)methyl]-5-oxo-5h-Benzothiazolo[3,2-a][1,8]naphthyridine-6-carbo xamide', '5H-BENZOTHIAZOLO(3,2-A)(1,8)NAPHTHYRIDINE-6-CARBOXAMIDE, 2-(HEXAHYDRO-4-METHYL-1H-1,4-DIAZEPIN-1-YL)-N-((5-METHYL-2-PYRAZINYL)METHYL)-5-OXO-', 'Pidnarulex [WHO-DD]', '2-(4-Methyl-1,4-diazepan-1-yl)-N-((5-methylpyrazin-2-yl)methyl)-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1', '2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]', 'CX-5461', 'CX-5461 ', '1138549-36-6']	513.194694	2.516820000000001	positive	mcebio	pluskal_mce_1D3_L8_id
OKFDRAHPFKMAJH-UHFFFAOYSA-N	OKFDRAHPFKMAJH	CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12	CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12	Oglemilast	['Oglemilast', '778576-62-8', 'N-(3,5-Dichloropyridin-4-yl)-4-(difluoromethoxy)-8-(methylsulfonamido)dibenzo[b,d]furan-1-carboxamide', 'Oglemilast [INN]', '67GXQ6WCC6', 'N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)-8-(methanesulfonamido)dibenzofuran-1-carboxamide', 'GRC 3845', 'GRC 3886', 'UNII-67GXQ6WCC6', 'GRC-3886', 'OGLEMILAST [WHO-DD]', 'SCHEMBL220245', 'CHEMBL4297520', 'DTXSID70999058', 'GRC3886', 'OKFDRAHPFKMAJH-UHFFFAOYSA-N', 'BCP21392', 'AKOS016005519', 'CS-0844', 'DB12375', 'NCGC00379066-01', 'HY-15178', 'MS-29580', 'NS00072956', 'F84855', 'A853039', 'Q27264129', '4-difluoromethoxy-8-methanesulfonylamino-dibenzofuran-1-carboxylic acid (3,5-dichloro-pyridin-4-yl)-amide', 'N-(3,5-Dichloropyridin-4(1H)-ylidene)-4-(difluoromethoxy)-8-[(methanesulfonyl)amino]dibenzo[b,d]furan-1-carboxamide', 'N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)-8-((METHYLSULFONYL)AMINO)DIBENZO(B,D)FURAN-1-CARBOXAMIDE', 'GRC 3886;GRC-3886;GRC3886', 'Oglemilast', 'Oglemilast', '778576-62-8']	514.992103	3.3778200000000016	both	mcebio	pluskal_mce_1D3_L8_id
DTYWJKSSUANMHD-UHFFFAOYSA-N	DTYWJKSSUANMHD	COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1	COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1	Preladenant	['Preladenant', '377727-87-2', 'SCH-420814', 'Sch 420814', 'UNII-950O97NUPO', 'SCH420814', 'MK-3814', 'Preladenant(SCH420814)', '950O97NUPO', 'CHEMBL240624', '2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine', 'MFCD17167056', '2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)-ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine', '5-Amino-2-(2-furanyl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]-1-piperazinyl]ethyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine', 'Preladenant [USAN:INN]', '2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine', '2-(Furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7H-pyrazolo[4,3-E][1,2,4]triazolo[1,5-c]pyrimidin-5-amine', 'PRELADENANT [INN]', 'Preladenant (USAN/INN)', 'PRELADENANT [USAN]', 'PRELADENANT [WHO-DD]', 'GTPL5614', 'SCHEMBL2856554', 'DTXSID90191219', 'BCP05239', 'EX-A1325', 'BDBM50202986', 's6910', 'AKOS016006028', 'CS-0999', 'DB11864', 'SB36921', 'NCGC00378857-01', 'NCGC00378857-02', 'AC-28199', 'DS-14327', 'HY-10889', 'SY031359', 'FT-0674026', 'NS00072631', 'D09717', 'L021041', 'Q7240024', '2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]-piperazin-1-yl}-ethyl)-2,7-dihydro-3H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine', '2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]-piperazin-1-yl}-ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine', '4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6]dodeca-1(9),2,4,7,11-pentaen-7-amine', '4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine', '7-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethyl)-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine', '7H-Pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)-1-piperazinyl)ethyl)-', 'DA-42600', 'A13504', 'Preladenant', 'Preladenant', '377727-87-2']	503.239336	-0.0826799999999956	positive	mcebio	pluskal_mce_1D3_L8_id
GYFRQCMDLBNZSF-UHFFFAOYSA-N	GYFRQCMDLBNZSF	CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12	CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12	RG7800	['RG7800', '1449598-06-4', '2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-7-(1-methylpiperidin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one', 'CHEMBL4459971', '2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one', 'RO6885247', '2-{4-ETHYL-6-METHYLPYRAZOLO[1,5-A]PYRAZIN-2-YL}-9-METHYL-7-(1-METHYLPIPERIDIN-4-YL)PYRIDO[1,2-A]PYRIMIDIN-4-ONE', 'SCHEMBL15176425', 'BCP31361', 'EX-A2562', 'ZHC59806', 'BDBM50520671', 'MFCD31382130', 's6692', 'AKOS040736642', 'CS-6478', 'AC-36143', 'MS-27254', 'DB-163205', 'HY-101792', 'RG7800(RO6885247)', 'RO-6885247', 'RO6885247; RG7800', 'RG-7800; RG 7800; RO6885247; RO-6885247; RO 6885247', 'B0084-475457', 'RG7800', 'RG7800', '1449598-06-4']	416.23246	3.2652500000000018	positive	mcebio	pluskal_mce_1D3_L8_id
NJSMWLQOCQIOPE-OCHFTUDZSA-N	NJSMWLQOCQIOPE	C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12	C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12	Bisantrene	"['Bisantrene', '78186-34-2', 'Bisantrene [INN]', 'BISANTRENE HYDROCHLORIDE', 'Bisantrenum', 'CL 216942', 'CHEMBL25336', 'NSC 337766', '39C34M111K', 'N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine', '9,10-Bis((2-(4,5-dihydro-1H-imidazol-2-yl)hydrazono)methyl)anthracene', 'NSC-337766', 'Bisantrenum [INN-Latin]', '9,10-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)hydrazono)methyl)anthracene', 'Bisantreno [INN-Spanish]', '9,10-Anthracendicarbaldehyde bis(2-imidazolin-2-ylhydrazon)', 'NSC337766', '71439-68-4', 'BRN 0966309', 'UNII-39C34M111K', 'CL216942', 'BISANTRENE [MI]', '9,10-Anthracenedicarboxaldehyde, bis((4,5-dihydro-1H-imidazol-2-yl)hydrazone)', 'BISANTRENE [WHO-DD]', 'SCHEMBL8906393', '9,10-bis((E)-(2-(4,5-dihydro-1H-imidazol-2-yl)hydrazono)methyl)anthracene', '9,10-Anthracenedicarboxaldehyde bis(2-imidazolin-2-ylhydrazone)', 'EX-A2382', 'BDBM50060768', 'CCG-35603', 'MFCD01743164', 'AKOS016014320', 'CS-6132', 'AC-35847', 'AS-75775', 'N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazono)methyl]-9-anthryl]methyleneamino]-4,5-dihydro-1H-imidazol-2-amine', 'HY-100875', 'Bis((4,5-dihydro-1H-imidazol-2-yl)hydrazone)-9,10-anthracenedicarboxaldehyde dihydrochloride', 'BRD-K64298650-300-01-5', '9,10-Anthracenedicarboxaldehyde Bis(2-imidazolin-2-yl-hydrazone)', '9,10-Anthracenedicarbaldehyde bis(4,5-dihydro-1H-imidazol-2-ylhydrazone)', 'anthracene-9,10 bis-carbaldehyde 4,5-dihydro-1H-imidazol-2-ylhydrazone', '9,10-anthracenedicarboxaldehyde Bis[(4,5-dihydro-1H-imidazol-2yl)hydrazone)', '9,10-Anthracenedicarboxaldehyde, bis(4,5-dihydro-1H-imidazol-2-ylhydrazone),dihydrochloride', ""N-Anthracen-9-yl methylene N''-[(bis)4,5-dihydro-1H-imidazole-2-yl)-hydrazine"", ""N-Anthracen-bis-9,10-ylmethylene-N''-(4,5-dihydro-1H-imidazol-2-yl)-hydrazine(bisantrene)"", '10-imino(4,5-dihydro-1H-2-imidazolamine)methyl-9-anthrylmethan-(4,5-dihydro-1H-2-imidazolamine)imine', 'x N-4,5-dihydro-1H-2-imidazolamine-10-iminomethyl-9-anthrylmethanimine-4,5-dihydro-1H-2-imidazolamine (Bisantrene)', 'Bisantrene', 'Bisantrene', '78186-34-2']"	398.196743	0.7921400000000006	positive	mcebio	pluskal_mce_1D3_L8_id
RRTPWQXEERTRRK-UHFFFAOYSA-N	RRTPWQXEERTRRK	CCCCCCCCCCCCCCCCCC(=O)NCCCCOn1c(CCCC)nc2c1c1ccccc1nc2N	CCCCCCCCCCCCCCCCCC(=O)NCCCCOn1c(CCCC)nc2c1c1ccccc1nc2N	Telratolimod	['Telratolimod', '1359993-59-1', 'MEDI-9197', 'MEDI9197', '16598XQ2BT', '3M-052', 'UNII-16598XQ2BT', 'N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]octadecanamide', 'N-(4-((4-Amino-2-butyl-1H-imidazo(4,5-C)quinolin-1-yl)oxy)butyl)octadecanamide', 'Octadecanamide, N-(4-((4-amino-2-butyl-1H-imidazo(4,5-C)quinolin-1-yl)oxy)butyl)-', 'N-(4-{[4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl]oxy}butyl)octadecanamide', 'RRTPWQXEERTRRK-UHFFFAOYSA-N', 'Telratolimod [WHO-DD]', 'TELRATOLIMOD [INN]', 'Medi 9197', 'SCHEMBL671176', 'CHEMBL4297631', 'EX-A3424', 's9623', 'AKOS032946368', 'MS-30556', 'HY-109104', 'CS-0039736', 'F98168', 'N-(4-((4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)oxy)butyl)stearamide', 'N-[4-({4-amino-2-butylimidazo[4,5-c]quinolin-1-yl}oxy)butyl]octadecanamide', 'Telratolimod', 'Telratolimod', '1359993-59-1']	593.466876	7.803640000000008	missing	mcebio	pluskal_mce_1D3_L8_id
HGVVOUNEGQIPMS-UHFFFAOYSA-N	HGVVOUNEGQIPMS	Oc1cc(O)c2CC(OC3(c4cc(O)c(O)cc4)Oc4cc(O)cc(O)c4C(O)C3O)C(c3cc(O)c(O)cc3)Oc2c1	Oc1cc(O)c2CC(OC3(c4cc(O)c(O)cc4)Oc4cc(O)cc(O)c4C(O)C3O)C(c3cc(O)c(O)cc3)Oc2c1	Procyanidin	"['Procyanidin', '20347-71-1', '4852-22-6', 'Proanthocyanidins', '2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl)oxy)chroman-3,4,5,7-tetraol', '2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol', '2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-', 'Procyanidins', '2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-', 'BRN 1675863', '2-(3,4-DIHYDROXYPHENYL)-2-{[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL]OXY}-3,4-DIHYDRO-1-BENZOPYRAN-3,4,5,7-TETROL', '2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol', ""3,3',4,4',5,7-Flavanhexol, 2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl)oxy)-"", 'Procyanidin, Technical grade', 'SCHEMBL15091123', 'DTXSID90858698', 'CHEBI:166895', 'BCP25503', 'HY-N0794', 'MFCD01662851', 's5105', 'AKOS025402316', 'AC-8032', 'CCG-270176', 'CCG-270178', '1ST40287', '2-(3,4-dihydroxyphenyl)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl]oxy-chromane-3,4,5,7-tetrol', 'CS-0009805', 'NS00001688', 'EN300-7388961', 'A908663', '2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol', '2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl]oxy}-3,4,5,7-chromanetetrol', 'FT-0688150', 'Procyanidin', 'Proanthocyanidins', '20347-71-1']"	594.137341	-2.1102399999999992	missing	mcebio	pluskal_mce_1D3_L8_id
WZMQMKNCWDCCMT-UHFFFAOYSA-N	WZMQMKNCWDCCMT	O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O	O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O	Fanapanel	['Fanapanel', '161605-73-8', 'MPQX', 'ZK200775', 'ZK 200775', 'ZK-200775', 'Fanapanel [INN]', 'E3AP71EM0O', 'DTXSID7046093', '[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid', 'NCGC00159553-01', '((3,4-Dihydro-7-morpholino-2,3-dioxo-6-(trifluoromethyl)-1(2H)-quinoxalinyl)methyl)phosphonic acid', 'DTXCID5026093', '((7-morpholino-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)methyl)phosphonic acid', '{[7-Morpholin-4-Yl-2,3-Dioxo-6-(Trifluoromethyl)-3,4-Dihydroquinoxalin-1(2h)-Yl]methyl}phosphonic Acid', 'CAS-161605-73-8', 'UNII-E3AP71EM0O', 'ZK1', 'CHEMBL19892', 'SCHEMBL353357', 'GTPL7636', 'WZMQMKNCWDCCMT-UHFFFAOYSA-N', 'HMS3268N22', 'HMS3413G20', 'HMS3677G20', 'BCP11020', 'Tox21_111745', 'AKOS024457062', 'Tox21_111745_1', 'CS-3611', 'DB12393', 'NCGC00159553-02', 'HY-15069', 'NS00068790', 'F85094', 'A912211', 'J-009850', 'Q19597235', 'ZK200775 161605-73-8', '(1,2,3,4-tetrahydro-7-morpholinyl-2,3-dioxo-6-(trifluoromethyl)quinoxalin-1-yl)methylphosphonate', '[[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluoromethyl)-1(2H)-quinoxalinyl]methyl]phosphonic acid', 'Phosphonic acid, ((3,4-dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluoromethyl)-1(2H)-quinoxalinyl)methyl)-', 'Fanapanel', 'Fanapanel', '161605-73-8']	409.065056	1.61644	both	mcebio	pluskal_mce_1D3_L8_id
LAMQVIQMVKWXOC-UHFFFAOYSA-N	LAMQVIQMVKWXOC	Cc1c(C(=O)Nc2ccccc2-c2cn3c(CN4CCOCC4)csc3n2)sc(-c2cnccc2)n1	Cc1c(C(=O)Nc2ccccc2-c2cn3c(CN4CCOCC4)csc3n2)sc(-c2cnccc2)n1	1093403-33-8	['1093403-33-8', 'SRT2104', 'SRT-2104', 'SRT 2104', 'SRT2104 (GSK2245840)', 'GSK2245840', '4-methyl-n-(2-(3-(morpholinomethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2-(pyridin-3-yl)thiazole-5-carboxamide', 'sirtuin modulator', '5-Thiazolecarboxamide, 4-methyl-N-[2-[3-(4-morpholinylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]-2-(3-pyridinyl)-', '4521NR0J09', '4-Methyl-N-(2-{3-[(morpholin-4-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide', '4-methyl-N-[2-[3-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide', 'UNII-4521NR0J09', 'C26H24N6O2S2', '4-methyl-N-[2-[3-(morpholinomethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]-2-(pyridin-3-yl)thiazole-5-carboxamide', '5-THIAZOLECARBOXAMIDE, 4-METHYL-N-(2-(3-(4-MORPHOLINYLMETHYL)IMIDAZO(2,1-B)THIAZOL-6-YL)PHENYL)-2-(3-PYRIDINYL)-', 'SCHEMBL964014', 'GTPL9515', 'CHEMBL4297436', 'DTXSID00648729', 'LAMQVIQMVKWXOC-UHFFFAOYSA-N', 'BCP17468', 'EX-A1287', 'compound 4 [Ng et al., 2013]', 's7792', 'AKOS030526247', 'CCG-269826', 'CS-0955', 'DB12186', 'NCGC00379071-01', 'AC-33074', 'AS-57311', 'HY-15262', 'NS00072553', 'A921925', 'Q27258795', '4-METHYL-N-(2-(3-MORPHOLINOMETHYL)IMIDAZO(2,1-B)THIAZOL-6-YL)PHENYL-2-(PYRIDINE-3-YL)THIAZOLE-5-CARBOXAMIDE', '5-thiazolecarboxamide,4-methyl-n-(2-(3-(4-morpholinylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2-(3-pyridinyl)-', '5-Thiazolecarboxamide,4-methyl-N-[2-[3-(4-morpholinylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]-2-(3-pyridinyl)-', 'A14188', '1093403-338', '1093403-33-8', 'SRT 2104', '1093403-338']	516.140216	3.455230000000002	missing	mcebio	pluskal_mce_1D3_L8_id
YNNURTVKPVJVEI-GSLJADNHSA-N	YNNURTVKPVJVEI	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C	DICHLORISONE ACETATE	['DICHLORISONE ACETATE', '79-61-8', 'Diloderm', 'Dichlorisone 21-acetate', 'Cloriderm', 'Dermocid', 'Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11b)-', '64FTA4579H', 'NSC-759246', 'Dichlorisona', 'Astroderm', 'Disoderm', 'Visoderm', 'UNII-64FTA4579H', 'Dermaren (TN)', 'dichlorisone-acetate', 'EINECS 201-213-3', 'Dichlorisone-21-acetate', 'MLS000028673', 'SCHEMBL505577', 'Dichlorisone acetate, >=97%', 'CHEMBL1385514', 'CHEBI:135670', 'YNNURTVKPVJVEI-GSLJADNHSA-N', 'HMS2234A03', 'HY-B1383', 'DICHLORISONE ACETATE [MART.]', 'DICHLORISONE ACETATE [WHO-DD]', 'AKOS040732179', 'DICHLORISONE 21-ACETATE [MI]', 'CS-7866', 'delta1-9,11-Dichlorocortisone acetate', 'NSC 759246', 'SMR000058882', 'NS00015402', 'D07815', 'G12352', 'MLS-0003220.0001', 'AB00383063_08', 'SR-01000000266', 'SR-01000000266-2', 'BRD-K54187111-001-09-2', 'Q27263750', '(11beta)-21-(Acetyloxy)-9,11-dichloro-17-hydroxypregna-1,4-diene-3,20-dione', '9alpha,11beta-Dichloro-17alpha,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11beta)-', '9.ALPHA.,11.BETA.-DICHLORO-17.ALPHA.,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE', 'Sch 5005', 'DICHLORISONE ACETATE', 'Dichlorisone acetate', '79-61-8']	454.131379	3.7363000000000026	both	mcebio	pluskal_mce_1D3_L8_id
HOOWCUZPEFNHDT-UHFFFAOYSA-N	HOOWCUZPEFNHDT	NC(C(=O)O)c1cc(O)cc(O)c1	NC(C(=O)O)c1cc(O)cc(O)c1	(RS)-3,5-DHPG	['(RS)-3,5-DHPG', '3,5-Dihydroxyphenylglycine', '146255-66-5', '2-amino-2-(3,5-dihydroxyphenyl)acetic acid', '3,5-Dhpg', '(RS)-3,5-Dihydroxyphenylglycine', 'DL-3,5-dihydroxyphenylglycine', '5YR2N37E6D', 'C8H9NO4', '(+/-)-3,5-DHPG HCl', 'alpha-Amino-3,5-dihydroxybenzeneacetic acid', 'UNII-5YR2N37E6D', '2-amino-2-(3,5-dihydroxyphenyl)-acetic acid', 'Benzeneacetic acid, alpha-amino-3,5-dihydroxy-', 'S-3,5-dihydroxyphenylglycine', 'CHEMBL66105', 'GTPL1367', 'SCHEMBL1512962', 'CHEBI:93822', '(R,S)-3,5-DHPG', 'HOOWCUZPEFNHDT-UHFFFAOYSA-N', 'DTXSID901311536', 'HMS3266G15', 'HMS3411E15', 'HMS3675E15', 'WFA25566', 'HB0026', 'HY-12598A', 'AKOS006230321', 'NCGC00015338-03', 'NCGC00024545-02', 'DL-2-(3,5-DIHYDROXYPHENYL)GLYCINE', 'CS-0020572', 'NS00014709', 'E98650', 'EN300-298606', 'A814242', 'L000068', 'SR-01000597610', '2-azanyl-2-[3,5-bis(oxidanyl)phenyl]ethanoic acid', 'J-012694', 'SR-01000597610-1', 'BRD-A20589515-001-01-1', 'Q27073605', '(+/-)-.ALPHA.-AMINO-3,5-DIHYDROXYBENZENEACETIC ACID', '3,5-Dihydroxy-D-phenylglycine', '(RS)-3,5-DHPG(RS)-3,5-DHPG', 'DHPG', '(RS)-3,5-DHPG', 'DHPG', '146255-66-5']	183.053158	-0.7973300000000003	positive	mcebio	pluskal_mce_1D3_L9_id
VFSVKVQMZDJFQX-NBVRZTHBSA-N	VFSVKVQMZDJFQX	Cc1cc(Oc2c(C=C(C#N)c3nc4ccccc4s3)c(=O)n3cccc(C)c3n2)ccc1	Cc1cc(Oc2c(/C=C(\C#N)c3nc4ccccc4s3)c(=O)n3cccc(C)c3n2)ccc1	CCG-63802	['CCG-63802', '620112-78-9', '(E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile', '339BU4Y35U', '(E)-2-(Benzo[d]thiazol-2-yl)-3-(9-methyl-4-oxo-2-(m-tolyloxy)-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile', 'CCG 63802', 'alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile', '2-(Benzo[d]thiazol-2-yl)-3-(9-methyl-4-oxo-2-(m-tolyloxy)-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile', 'UNII-339BU4Y35U', 'GTPL8724', 'CHEMBL1476646', 'DTXSID10211064', 'HMS1804I11', 'STK705022', 'AKOS001693192', 'NCGC00101417-01', '(2E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile', 'HY-70074', 'MS-28172', 'F82209', 'A913695', 'Q27075773', '2-BENZOTHIAZOLEACETONITRILE, .ALPHA.-((9-METHYL-2-(3-METHYLPHENOXY)-4-OXO-4H-PYRIDO(1,2-A)PYRIMIDIN-3-YL)METHYLENE)-', '(2E)-2-(1,3-Benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile', 'CCG-63802', 'CCG-63802', '620112-78-9']	450.115047	4.891120000000004	missing	mcebio	pluskal_mce_1D3_L9_id
UXNRHIJPZNNDDJ-VZAVHYRXSA-N	UXNRHIJPZNNDDJ	COc1cccc(C(=O)NC2CC(N)(C(=O)O)C3C(C(=O)O)C23)c1	COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1	LY2794193	['LY2794193', '2173037-97-1', 'CHEMBL4081453', '(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid', '(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid', 'CWY', 'SCHEMBL24606225', 'EX-A5575', 'BDBM50244219', 'AKOS040741986', 'MS-25040', 'HY-119243', 'CS-0077322', 'LY2794193?', 'G16592', 'LY2794193', 'LY2794193', '2173037-97-1']	334.116486	-0.5909199999999979	both	mcebio	pluskal_mce_1D3_L9_id
IPZHFKHGSYRBNT-DTQAZKPQSA-N	IPZHFKHGSYRBNT	Cc1cccn2c(=O)c(C=C(C#N)c3nc4ccccc4s3)c(Oc3ccc(F)cc3)nc12	Cc1cccn2c(=O)c(/C=C(\C#N)c3nc4ccccc4s3)c(Oc3ccc(F)cc3)nc12	CCG-63808	['CCG-63808', '620113-73-7', 'UNII-SAU68994A6', '(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile', 'SAU68994A6', '(E)-2-(Benzo[d]thiazol-2-yl)-3-(2-(4-fluorophenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile', 'alpha-[[2-(4-Fluorophenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile', 'GTPL8725', 'CHEMBL1604848', 'DTXSID70211065', 'HMS1804O11', 'STK704875', 'AKOS001693904', 'NCGC00101423-01', 'AC-36388', 'HY-70075', 'MS-28266', 'F82212', 'A913696', 'Q27075775', '(2E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile', '2-BENZOTHIAZOLEACETONITRILE, .ALPHA.-((2-(4-FLUOROPHENOXY)-9-METHYL-4-OXO-4H-PYRIDO(1,2-A)PYRIMIDIN-3-YL)METHYLENE)-', 'CCG-63808', 'CCG-63808', '620113-73-7']	454.089975	4.776510000000004	missing	mcebio	pluskal_mce_1D3_L9_id
MNJNPLVXBISNSX-PBWFPOADSA-N	MNJNPLVXBISNSX	CN1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2	BEMESETRON	['BEMESETRON', '40796-97-2', '3-Tropanyl-3,5-dichlorobenzoate', 'MDL 72222', 'MDL-72222', 'MDL 72,222', 'Bemesetron (MDL 72222)', 'CHEMBL1365455', 'DTXSID8042632', 'O98T3677PA', '1alphaH,5alphaH-Tropan-3alpha-yl 3,5-dichlorobenzoate', 'MDL-72,222', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate', 'mdl72222', 'Bemesetronum', 'DTXCID401475919', 'Benzoic acid, 3,5-dichloro-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-', 'Tropyl 3,5-dichlorobenzoate', 'CAS-40796-97-2', 'Bemesetron [USAN:INN]', 'Bemesetronum [INN-Latin]', 'UNII-O98T3677PA', 'NCGC00016058-05', 'Tocris-0640', 'BEMESETRON [INN]', 'Bemesetron (USAN/INN)', 'BEMESETRON [USAN]', 'Lopac-T-8160', 'SCHEMBL195147', 'SCHEMBL195148', 'Tropanyl 3,5-dichlorobenzoate', 'Tropanyl-3,5 dichlorobenzoate', '8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL 3,5-DICHLOROBENZOATE', 'CHEMBL1257101', 'CHEMBL2107804', 'BDBM82561', 'tropan-3-yl-3,5-dichlorobenzoate', 'endo-8-Methyl-8-azabicyclo(3.2.1)oct-3-yl 3,5-dichlorobenzoate', 'HY-B1541', 'Tox21_110293', 'BDBM50155252', 'PDSP2_001503', 'AKOS040741307', 'Tox21_110293_1', 'NCGC00016058-01', 'NCGC00016058-02', 'NCGC00016058-07', 'NCGC00024702-01', 'NCGC00186619-01', 'CAS_40796-97-2', 'CS-0013371', 'D03073', 'Q4885099', '1-Benzyl-2,5-bis(chloromethyl)piperidine hydrochloride', '(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dichlorobenzoate', '8-Methyl-8-azabiciclo[3.2.1]oct-3-yl-3,5-dichlorobenzoate (MDL 72222)', 'Benzoic acid, 3,5-dichloro-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'MFCD00865533', '3,5-Dichlorobenzoic acid (1S,5R,8-anti)-8-methyl-8-azabicyclo[3.2.1]octane-3beta-yl ester', 'BEMESETRON', 'Bemesetron', '40796-97-2']	313.063634	3.720690000000003	missing	mcebio	pluskal_mce_1D3_L9_id
UYDYJFWSPRQEAX-KRWDZBQOSA-N	UYDYJFWSPRQEAX	CCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1	CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1	906805-42-3	['906805-42-3', 'SCH 546738', '(S)-3-Amino-6-chloro-5-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)pyrazine-2-carboxamide', 'SCH-546738', 'RKR7RH5HBE', 'SCH546738', 'CHEMBL1921858', '3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide', '2-Pyrazinecarboxamide, 3-amino-6-chloro-5-((3S)-4-(1-((4-chlorophenyl)methyl)-4-piperidinyl)-3-ethyl-1-piperazinyl)-', '3-Amino-6-chloro-5-((3S)-4-(1-((4-chlorophenyl)methyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)pyrazine-2-carboxamide', '3-Amino-6-chloro-5-[(3S)-4-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide', '3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide', 'UNII-RKR7RH5HBE', 'SCHEMBL12910889', 'DTXSID40475511', 'BDBM50358609', 'AKOS016005318', 'CS-1978', 'NCGC00378618-01', 'AS-81972', 'HY-10017', '3-Amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-3-ethyl-1-piperazinyl]-2-pyrazinecarboxamide', '43I', 'PYRAZINECARBOXAMIDE, 3-AMINO-6-CHLORO-5-[(3S)-4-[1-[(4-CHLOROPHENYL)METHYL]-4-PIPERIDINYL]-3-ETHYL-1-PIPERAZINYL]- (9CI)', '906805-42-3', 'SCH 546738', '906805-42-3']	491.196714	2.159060000000001	positive	mcebio	pluskal_mce_1D3_L9_id
UUGXJSBPSRROMU-WJNLUYJISA-N	UUGXJSBPSRROMU	COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O	COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O	Coenzyme Q9	['Coenzyme Q9', '303-97-9', 'Ubiquinone 9', 'Ubiquinone-9', 'CoQ9', 'Ubiquinone 45', 'Ubiquinone-45', 'Ubiquinone Q9', 'Coenzyme Q(sub 9)', 'Ubiquinone Q(sub 9)', 'CoQ(sub 9)', 'Coenzyme Q(9)', 'MGW7TYF2DQ', 'CHEBI:18160', 'MFCD00056635', 'NSC-226993', '2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione', 'COENZYMEQ9', 'UNII-MGW7TYF2DQ', 'NSC 226993', 'BRN 1900081', 'Ubiquinone Q9;CoQ9;Ubiquinone 9', 'Ubiquinone9', 'coenzyme-Q9', 'ubiquinone(9)', 'Coenzyme Q9?', 'UBIQUINONE Q9 (STN)', '2,5-cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-((2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaen-1-yl)-', '4-08-00-03313 (Beilstein Handbook Reference)', 'CHEMBL2252965', 'UUGXJSBPSRROMU-WJNLUYJISA-N', 'DTXSID601317880', 'LMPR02010004', 'NSC226993', 'AKOS027307694', 'Coenzyme Q9, >=96.0% (HPLC)', 'CS-6359', '2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-, (all-E)-', 'AS-77794', 'p-Benzoquinone, 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-', 'p-Benzoquinone, 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)- (VAN)', 'Q-9', '1ST158298', 'HY-101415', 'UBIDECARENONE IMPURITY D [EP IMPURITY]', 'C01967', 'J-017946', '2-methyl-3-nonaprenyl-5,6-dimethoxy-1,4-benzoquinone', 'Q27102857', 'Ubidecarenone impurity D, European Pharmacopoeia (EP) Reference Standard', '(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione', '2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-1,4-benzoquinone', '2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione', '2,4-dione, 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-, (all-E)-', 'p-Benzoquinone,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-', '2,3-Dimethoxy-5-methyl-6-((2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione', '3-Methyl-5,6-dimethoxy-2-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonene-1-yl)-1,4-benzoquinone', 'Coenzyme Q9', 'Coenzyme Q9', '303-97-9']	794.621311	16.12739999999996	missing	mcebio	pluskal_mce_1D3_L9_id
FVWJYYTZTCVBKE-ROUWMTJPSA-N	FVWJYYTZTCVBKE	C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	Betulin	['Betulin', '473-98-3', 'Betulinol', 'Betuline', 'Trochol', 'Betulol', 'Lup-20(29)-ene-3b,28-diol', 'Betulinic alcohol', 'Lup-20(29)-ene-3beta,28-diol', '(+)-betulin', 'Lup-20(30)-ene-3beta,28-diol', 'NSC 4644', 'NSC-4644', '6W70HN7X7O', 'CHEBI:3086', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol', 'MFCD00016802', '(3beta)-lup-20(29)-ene-3,28-diol', 'Lup-20(29)-ene-3,28-diol, (3.beta.)-', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol', '(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol', 'SR-05000002167', 'EINECS 207-475-5', 'lup-20(29)-ene-3 beta,28-diol', 'NSC4644', 'UNII-6W70HN7X7O', 'AI3-62999', 'NSC692218', 'Lup-20(29)-ene-3,28-diol, (3beta)-', 'Lup-20(29)-ene-3.beta.,28-diol', 'Lup-20(30)-ene-3.beta.,28-diol', 'Betulinol (obsol.)', 'Betulin, 23', 'ORISTRACT BTL', 'CP BETULIN', 'BETULIN [INCI]', 'Betulin, >=98%', 'BETULIN [MI]', 'Prestwick3_000990', 'Betulinol (obsol pound(c)', 'Betulin, analytical standard', 'BSPBio_001059', 'CHEMBL23236', 'SCHEMBL131739', 'BPBio1_001165', 'MEGxp0_001726', 'ACon1_000091', 'BDBM23207', 'FVWJYYTZTCVBKE-ROUWMTJPSA-N', 'DTXSID101019934', 'HMS2098E21', 'EX-A3354', 'HY-N0083', 's4754', 'Lup-20(29)-ene-3 ,28-diol', 'AKOS005267212', 'Lup-20(29)-ene-3beta ,28-diol', 'Lup-20(30)-ene-3beta ,28-diol', 'CCG-208619', 'CS-6156', 'GS-3254', 'LMPR0106140005', 'NSC-692218', 'NCGC00168803-01', 'NCGC00168803-02', 'NCGC00168803-04', 'AB00513988', 'B0803', 'NS00018049', '(3.beta.)-Lup-20(29)-ene-3,28-diol', 'C08618', 'Lup-20(29)-ene-3,28-diol, (3beta )-', 'A827211', 'Q419726', 'Q-100501', 'SR-05000002167-2', 'SR-05000002167-3', 'BRD-K64874225-001-01-3', '(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3 a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol', '(3aS,5bR,9S,11aR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;Betulin', '7372-31-8', 'Betulin', 'Betulin', '473-98-3']	442.381081	6.997200000000009	missing	mcebio	pluskal_mce_1D3_L9_id
QYIXCDOBOSTCEI-QCYZZNICSA-N	QYIXCDOBOSTCEI	CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Dihydrocholesterol	['Dihydrocholesterol', '80-97-7', 'beta-Cholestanol', '5alpha-Cholestan-3beta-ol', 'Zymostanol', '5alpha-Cholestanol', 'CHOLESTANOL', 'Dihydrocholesterin', 'Cholestan-3beta-ol', 'Cholestan-3-ol, (3beta,5alpha)-', '5-alpha-Cholestan-3-beta-ol', '3beta-Hydroxy-5alpha-cholestane', '5|A-Cholestan-3|A-ol', '5a-Cholestan-3b-ol', 'MFCD00066413', 'NSC 18188', '(5alpha)-cholestan-3beta-ol', '(3beta,5alpha)-cholestan-3-ol', 'CHEBI:86570', '3beta-Cholestanol', '8M308U816E', 'Epicholestanol', '(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'Cholestan-3-ol, (3b,5a)-', 'Cholestan-3-ol, (3.beta.,5.alpha.)-', 'Cholestanol (VAN)', '3beta-Hydroxycholestane', '(+)-Dihydrocholesterol', '29466-38-4', '5alpha-Dihydrocholesterol', 'Cholestan-3-ol, (3.beta.)- #', '5a-Cholestanol', 'NSC-18188', 'UNII-8M308U816E', 'Cholestan-3b-ol', 'EINECS 201-315-8', '3b-Hydroxycholestane', '5-Cholestan-3-ol', '5a-Dihydrocholesterol', 'CHOLESTANOL [MI]', '3b-Hydroxy-5a-cholestane', 'bmse000541', '(3b,5a)-Cholestan-3-ol', 'CHOLESTANOL [USP-RS]', 'SCHEMBL133951', 'CHEMBL1289436', '5 alpha -Cholestan-3 beta -ol', 'DIHYDROCHOLESTEROL [INCI]', 'DTXSID40883258', 'LMST01010077', 's5123', '5alpha-Cholestan-3beta-ol, >=95%', 'Cholestane, 3beta-hydroxy-, 5alpha-', 'AKOS016036214', 'CCG-268506', 'AS-58118', '1ST001398', 'HY-107819', 'CS-0030696', 'Dihydrocholesterol;5-Cholestanol;NSC 18188', 'CHOLESTAN-3-OL,(3.BETA.,5.ALPHA.)-', 'D94638', 'Q27159255', '1814DD66-70FE-4610-86FB-FA8455101768', 'Cholestanol, United States Pharmacopeia (USP) Reference Standard', '(3S,5S,8R,9S,10S,13R,14S,17R)-17-((R)-1,5-dimethylhexyl)-10,13-dimethylhexadecahydrocyclopenta[a]phenanthren-3-ol', '5^a-Cholestan-3^b-ol, 98%', '5α-Cholestan-3B-ol', 'Dihydrocholesterol', '5α-Cholestan-3B-ol', '80-97-7']	388.370516	7.468600000000009	missing	mcebio	pluskal_mce_1D3_L9_id
WNGSUWLDMZFYNZ-UHFFFAOYSA-N	WNGSUWLDMZFYNZ	COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O	COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O	Leonurine	['Leonurine', '24697-74-3', 'Leonurine hydrochloride', '4-GUANIDINOBUTYL 4-HYDROXY-3,5-DIMETHOXYBENZOATE', '4-Guanidino-n-butyl syringate', '4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate', 'Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester', '09Q5W34QDA', 'CHEBI:80843', '20027-21-8', '4-Guanidinobutyl 4-hydroxy-3,5-dimethoxybenzoate xhydrochloride', '4-[(diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate', 'Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-((aminoiminomethyl)amino)butyl ester', 'SCM-198', 'UNII-09Q5W34QDA', 'Leonurine-hydrochloride', 'LEONURINE [MI]', '4-Guanidinobutyl syringate', '4-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate', 'SCHEMBL2685302', '4-guanidino-1-butanol syringate', 'CHEMBL1290284', 'DTXSID70179434', 'BCP30159', 'HY-N0741', 'MFCD09839432', 's3890', 'AKOS015920020', 'AKOS025395615', 'Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ester with (4-hydroxybutyl)guanidine', 'CCG-267591', 'CS-6071', 'DS-1032', '1ST40158', 'C16985', 'SCM-198 pound>>SCM198 pound>>SCM 198', 'Q410290', 'SYRINGIC ACID .DELTA.-GUANIDINOBUTYL ESTER', '(4-(4-HYDROXY-3,5-DIMETHOXYBENZOYLOXY)BUTYL)GUANIDINE', '4-HYDROXY-3,5-DIMETHOXYBENZOIC ACID .DELTA.-GUANIDINOBUTYL ESTER', 'FT-0659198', 'Leonurine', 'Leonurine', '24697-74-3']	311.148121	-0.8221399999999972	both	mcebio	pluskal_mce_1D3_L9_id
WDLWHQDACQUCJR-ZAMMOSSLSA-N	WDLWHQDACQUCJR	CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1	C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1	cefprozil	['cefprozil', 'Cefprozil anhydrous', '92665-29-7', 'Cefzil', 'Cefprozilum', 'Cefprozilo', 'Brisoral', 'Cefprozilum [INN-Latin]', 'Cefprozilo [INN-Spanish]', 'Procef', '92676-86-3', 'Arzimol', 'S1SDI2FJIY', 'Cronocef', 'Serozil', 'Cefzil (TN)', 'Cefprozil (E)-isomer', 'Cefprozil anhydrous, e-isomer', 'BMY 28100', 'Cefprozil hydrate (Cefzil)', 'CEFPROZIL (E)-ISOMER (50 MG)G0D341872UG/MG(AI)', 'trans-Cefprozil', 'E-Cefprozil', '(6S,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefprozil (INN)', 'Cefprozil (TN)', '(6R,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'MFCD00911719', 'Cefprozil [USAN:INN]', 'CHEBI:3506', 'UNII-1M698F4H4E', '(E)-cefprozil', '?Cefprozil hydrate', 'BBS-1067', 'BMY-28167', 'UNII-S1SDI2FJIY', 'CEFPROZIL [MART.]', 'SCHEMBL37024', 'BIDD:GT0833', 'CEFPROZIL E-FORM [MI]', 'CHEMBL276568', 'Cefprozil for peak identification', 'HY-B0458A', 'DTXSID10873545', 'N,N-BISBENZYLIDENEBENZIDINE', 'WDLWHQDACQUCJR-ZAMMOSSLSA-N', '1M698F4H4E', 'HMS3715P22', 'CEFPROZIL ANHYDROUS, (E)-', 'AKOS015895989', 'CCG-221280', 'DB01150', '(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, (6R-(6alpha,7beta(R*)))-', 'AS-14301', 'DISCONTINUED. Please see C243933.', 'CS-0013517', 'NS00011560', 'C06888', 'C16732', 'D07651', 'AB01274812-01', 'AB01274812_02', 'EN300-19766374', 'Cefprozil, mix of Z (92%), and E (7%) isomers', 'Q3231623', '(6R,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R,7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-8-OXO-3-PROPENYL-5-THIA-1-AZABICYCLO(4.2.0)OCT-2(E)-ENE-2-CARBOXYLIC ACID', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-8-OXO-3-(1E)-1-PROPENYL-,(6R,7R)-', '121123-17-9', 'Cefprozil (monohydrate)', 'Cefprozil monohydrate', 'Cefprozil hydrate', 'Cefprozil, (E)-', '111900-24-4', '3ADV90MJVU', '(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate', 'UNII-3ADV90MJVU', 'DTXSID3046085', 'UNII-4W0459ZA4V', 'Cefprozil (USP)', 'NCGC00159513-02', 'CFPZ', '(E)-cefprozil hydrate', 'CEFPROZIL, E-ISOMER', 'SCHEMBL718721', 'BMY-28100-03-800', 'CEFPROZIL, (E)-ISOMER', 'SCHEMBL1230160', 'DTXCID1026085', 'Cefprozil (E)-Isomer (50 mg)', 'Cefprozil [USAN:USP:INN:BAN]', '4W0459ZA4V', 'HY-B0458', 'Tox21_111731', 's2544', 'AKOS015895264', 'KS-1039', 'NSC 759099', '(6R,7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate', '(6R,7R)-7-((R)-2-Amino-2-(p-hydroxyphenyl)acetamido)-8-oxo-3-propenyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, monohydrate, (6R-(6alpha,7beta(R*)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-oxo-2-carboxylic acid, 7-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, monohydrate, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-oxo-2-carboxylic acid, 7-((amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, monohydrate, (6R-(6alpha,7beta(R*))-)-', 'CAS-121123-17-9', 'C71745', 'D00261', 'J-004449', 'Q27256965', '(6R,7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate', '(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-2-AMINO-2-(4-HYDROXYPHENYL)ACETYL)AMINO)-8-OXO-3-(1E)-1-PROPEN-1-YL-, HYDRATE (1:1), (6R,7R)-', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-8-OXO-3-(1-PROPENYL)-, MONOHYDRATE, (6R-(3(E),6.ALPHA.,7.BETA.(R*)))-', 'cefprozil', 'Cefprozil (monohydrate)', '121123-17-9']	389.104542	0.1895800000000015	missing	mcebio	pluskal_mce_1D3_L10_id
LGGHDPFKSSRQNS-UHFFFAOYSA-N	LGGHDPFKSSRQNS	COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1	COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1	Tariquidar	['Tariquidar', '206873-63-4', 'XR9576', 'XR 9576', 'N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide', 'N-(2-((4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)quinoline-3-carboxamide', 'XR-9576', 'CHEMBL348475', 'J58862DTVD', '3-QUINOLINECARBOXAMIDE, N-[2-[[[4-[2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLINYL)ETHYL]PHENYL]AMINO]CARBONYL]-4,5-DIMETHOXYPHENYL]-', '3-Quinolinecarboxamide,N-(2-(((4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)amino)carbonyl)-4,5-dimethoxyphenyl)-', 'Tariquidar [USAN]', 'C38H38N4O6', 'Tariquidar (USAN/INN)', 'UNII-J58862DTVD', 'Tariquidar [USAN:INN:BAN]', '3-Quinolinecarboxamide, N-(2-(((4-(2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl)phenyl)amino)carbonyl)-4,5-dimethoxyphenyl)-', 'N-[2-[[4-[2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide', 'R1H', 'TARIQUIDAR [MI]', 'TARIQUIDAR [INN]', 'Tariquidar (XR9576)', 'TARIQUIDAR [WHO-DD]', 'MLS006011218', 'SCHEMBL104163', 'SCHEMBL21545178', 'Tariquidar, >=98% (HPLC)', 'GTPL11787', 'DTXSID10174746', 'EX-A231', 'CHEBI:177609', 'HMS3653L21', 'BCP06102', 'BDBM50075373', 'MFCD09837824', 's8028', 'AKOS016008964', 'CCG-270326', 'compound 2 [PMID: 10098671]', 'CS-0722', 'DB06240', 'PB29709', 'NCGC00346448-01', 'NCGC00346448-06', 'NCGC00346448-08', 'AC-31048', 'AS-75190', 'HY-10550', 'N-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenylcarbamoyl)-4,5-dimethoxyphenyl)quinoline-3-carboxamide', 'N-[2-[[4-[2-(6,7-DIMETHOXY-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)ETHYL]PHENYL]CARBAMOYL]-4,5-DIMETHOXY-PHENYL]QUINOLINE-3-CARBOXAMIDE', 'SMR004702980', 'FT-0700261', 'NS00069844', 'SW219804-1', 'D06008', 'A857742', 'J-013523', 'Q7686198', '1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoquinolinyl)ethyl]phenyl}-4,5-dimethoxy-2-(3-quinolylcarboxamido)benzamide', 'N-[2-({4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide', 'DA-08376', 'Tariquidar', 'Tariquidar', '206873-63-4']	646.279135	3.061770000000002	both	mcebio	pluskal_mce_1D3_L10_id
LQGUBLBATBMXHT-UHFFFAOYSA-N	LQGUBLBATBMXHT	Cc1cc2c(C(=O)c3c(cccc3O)C2=O)c(O)c1	Cc1cc2c(C(=O)c3c(cccc3O)C2=O)c(O)c1	Chrysophanol	['Chrysophanol', '481-74-3', 'CHRYSOPHANIC ACID', '3-Methylchrysazin', '1,8-Dihydroxy-3-methylanthraquinone', '1,8-dihydroxy-3-methylanthracene-9,10-dione', 'Turkey rhubarb', 'C.I. Natural Yellow 23', 'NSC 37132', '1,8-Dihydroxy-3-methyl-9,10-anthracenedione', 'NSC 646567', '4,5-Dihydroxy-2-methylanthraquinone', 'Crysophanic acid', 'Crysophanol', '2-Methyl-4,5-dihydroxyanthraquinone', '3-Methyl-1,8-dihydroxyanthraquinone', 'C.I. 75400', '1,8-Dihydroxy-3-Methyl-Anthraquinone', 'CCRIS 3525', 'CHEBI:3687', 'Chrysophansaeure', 'UNII-N1ST8V8RR2', 'EINECS 207-572-2', 'N1ST8V8RR2', 'NSC-37132', 'NSC-646567', 'Anthraquinone, 1,8-dihydroxy-3-methyl-', 'DTXSID6024832', '1,8-dihydroxy-3-methyl-9,10-anthraquinone', '9,10-Anthracenedione, 1,8-dihydroxy-3-methyl-', 'Chrysophanic acid (1,8-dihydroxy-3-methylanthraquinone)', 'DTXCID704832', '1,8-Dihydroxy-3-methylanthra-9,10-quinone', 'HSDB 8483', 'MFCD00001208', 'NSC646567', 'Archinin', 'Rumicin', 'TURKEY-RHUBARB', 'RHENIC ACID', 'Spectrum_000792', 'Chrysophanic Acid,(S)', 'SpecPlus_000321', 'Spectrum2_000043', 'Spectrum3_001183', 'Spectrum4_001477', 'Spectrum5_000153', '1,8-dihydroxy-3-methyl-anthracene-9,10-dione', 'BSPBio_002825', 'KBioGR_002053', 'KBioSS_001272', 'SPECTRUM300545', 'MLS000574888', 'CHEMBL41092', 'DivK1c_006417', 'SCHEMBL308131', 'SPBio_000165', 'CHRYSOPHANIC ACID [MI]', '9, 1,8-dihydroxy-3-methyl-', 'Chrysophanic acid (Chrysophanol)', 'Chrysophanol, analytical standard', 'KBio1_001361', 'KBio2_001272', 'KBio2_003840', 'KBio2_006408', 'KBio3_002325', 'HMS3656G17', 'CHRYSOPHANIC ACID [WHO-DD]', 'BCP23439', 'EX-A6777', 'NSC37132', 'Tox21_202499', 'Anthraquinone,8-dihydroxy-3-methyl-', 'BDBM50455992', 'CCG-38348', 'LMPK13040006', 's2406', 'STL564344', '3-Methyl-1, 8-dihydroxyanthraquinone', '4, 5-Dihydroxy-2-methylanthraquinone', 'AKOS015905000', 'AC-7980', 'BCP9000004', 'DS-9706', 'SDCCGMLS-0066504.P001', 'NCGC00091823-01', 'NCGC00091823-02', 'NCGC00091823-03', 'NCGC00091823-04', 'NCGC00091823-05', 'NCGC00260048-01', 'CAS-481-74-3', 'HY-13595', 'SMR000156239', '1,8-Dihydroxy-3-methylanthraquinone, 98%', '8,9-dihydroxy-6-methyl-1,10-anthraquinone', 'C2505', 'NS00021170', 'SW219732-1', '1,8-Dihydroxy-3-methylanthra-9,10-quinone #', 'EN300-7401332', 'A827496', 'N-(diaminomethylene)formamide;3-METHYLCHRYSAZIN', 'SR-01000712223', '1,8-Dihydroxy-3-methyl-9,10-anthracenedione, 9CI', 'Q-100527', 'SR-01000712223-2', 'BRD-K59284035-001-02-0', 'BRD-K59284035-001-03-8', 'Q15410875', '9,10-Anthracenedione, 1,8-dihydroxy-3-methyl- (9CI)', '1,8-DIHYDROXY-3-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE', 'Chrysophanic acid - Chrysophanol', 'FT-0623813', 'Chrysophanol', 'Chrysophanol', '481-74-3']	254.057909	0.98325	missing	mcebio	pluskal_mce_1D3_L10_id
XHQZJYCNDZAGLW-UHFFFAOYSA-N	XHQZJYCNDZAGLW	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)O)c1	3-METHOXYBENZOIC ACID	['3-METHOXYBENZOIC ACID', '586-38-9', 'm-Anisic acid', 'm-Methoxybenzoic acid', 'Benzoic acid, 3-methoxy-', '3-Anisic acid', '3-Methoxy-benzoic acid', 'MFCD00002499', 'NSC 27014', '3-methoxy benzoic acid', 'E2I36FH6QZ', 'BENZOIC ACID,3-METHOXY', 'CHEBI:88458', 'NSC-9264', 'NSC-27014', 'WLN: QVR CO1', 'm-methoxy benzoic acid', 'm-Methylsalicylic acid', 'NSC 9264', 'EINECS 209-574-9', 'UNII-E2I36FH6QZ', 'BRN 0508838', 'AI3-24163', 'm-Anisic-acid', 'FEMA 3944', 'OVM', '3methoxybenzoic acid', '5-methoxybenzoic acid', '3-methoxylbenzoic acid', 'm-Anisic acid, 8CI', '5-methoxy-benzoic acid', '3-METHOXYBENZOICACID', 'm-Anisic acid, >=98%', 'SCHEMBL63427', 'CHEMBL22425', 'DTXSID2060410', 'FEMA NO. 3944', 'NSC9264', 'CS-D1416', 'HY-Y0760', 'NSC27014', 'AB2884', 'BDBM50405321', 's6025', 'STK498490', '3-METHOXYBENZOIC ACID [FHFI]', 'AKOS000119695', 'AM87081', 'BS-3836', 'AC-10896', 'SY002325', 'A1070', 'NS00015702', '3-Methoxybenzoic acid, ReagentPlus(R), 99%', 'EN300-18375', 'AE-562/40299919', 'W-105374', '3-Methoxybenzoic acid, Vetec(TM) reagent grade, 98%', 'Q63395840', 'Z57127526', 'F2191-0079', 'InChI=1/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10', 'Meta-Anisic Acid', 'FT-0615987', 'FT-0615988', '3-METHOXYBENZOIC ACID', '3-Methoxybenzoic acid', '586-38-9']	152.047344	0.87628	missing	mcebio	pluskal_mce_1D3_L10_id
NCEQLLNVRRTCKJ-UHFFFAOYSA-N	NCEQLLNVRRTCKJ	Cc1ccc(C2=CCC(C)(C)c3c2cc(C#Cc2ccc(C(=O)O)cc2)cc3)cc1	Cc1ccc(C2=CCC(C)(C)c3c2cc(C#Cc2ccc(C(=O)O)cc2)cc3)cc1	AGN 193109	['AGN 193109', '171746-21-7', 'AGN193109', 'AGN-193109', '4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid', 'CHEMBL358145', 'ZC6062V1O9', 'AGN 193109 (GMP)', '4-((5,5-Dimethyl-8-(p-tolyl)-5,6-dihydronaphthalen-2-yl)ethynyl)benzoic acid', '4-((5,6-dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid', '4-{[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid', 'CD 3106', 'UNII-ZC6062V1O9', '4-(2-(5,5-DIMETHYL-8-(4-METHYLPHENYL)-6H-NAPHTHALEN-2-YL)ETHYNYL)BENZOIC ACID', '4-[(5,6-dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl]benzoic acid', '4-{2-[5,5-DIMETHYL-8-(4-METHYLPHENYL)-6H-NAPHTHALEN-2-YL]ETHYNYL}BENZOIC ACID', 'NCEQLLNVRRTCKJ-UHFFFAOYSA-N', 'AGN-93109', 'SCHEMBL346037', 'GTPL2640', 'DTXSID5040962', '171746-21-7 free base', 'HY-U00449G', 'EX-A5634', 'BDBM50029774', 'HY-U00449', 'AKOS030211125', 'BS-16247', 'DB-241283', 'CS-0035405', 'CS-0622771', 'D80330', 'AGN 193109, >=98% (HPLC)', 'Q27074350', '4-((5,5-Dimethyl-8-p-tolyl-5,6-dihydronaphthalen-2-yl)ethynyl)benzoic acid', '4-(5,5-Dimethyl-8-p-tolyl-5,6-dihydro-naphthalen-2-ylethynyl)-benzoic acid', '4[(5,6-dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl]benzoic acid', '4-[2-[5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl]ethynyl]benzoic Acid Sodium Salt', 'Benzoic acid, 4-((5,6-dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-     naphthalenyl)ethynyl)-', '4-[2-[5,6-DIHYDRO-5,5-DIMETHYL-8-(4-METHYLPHENYL)-2-NAPHTHALENYL]ETHYNYL]BENZOIC ACID', 'FT-0661441', 'AGN 193109', 'AGN 193109', '171746-21-7']	392.17763	5.823050000000006	missing	mcebio	pluskal_mce_1D3_L10_id
SLEHROROQDYRAW-KQYNXXCUSA-N	SLEHROROQDYRAW	CNc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)cn2	CNc1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)cn2	2140-77-4	['2140-77-4', 'N2-Methylguanosine', '2-Methylguanosine', 'N(2)-Methylguanosine', 'N-methylguanosine', 'Guanosine, N-methyl-', 'N2-Methylguanine riboside', '45T7B5IAN4', '9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-(methylamino)-1H-purin-6(9H)-one', 'CHEBI:19702', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-1H-purin-6-one', 'm2g', 'n-methyl-Guanosine', 'N-Methyl guanosine', 'UNII-45T7B5IAN4', 'SCHEMBL41509', 'CHEMBL3351027', 'DTXSID20943960', 'AS-78811', 'HY-111647', 'CS-0089200', 'F77321', 'J-014035', 'Q1419713', '2-(Methylimino)-9-pentofuranosyl-3,9-dihydro-2H-purin-6-ol', '2-(methylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one', '9-((2R,3R,4S,5R)-5-(HYDROXYMETHYL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL)-2-(METHYLAMINO)-1H-PURIN-6-ONE', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-6,9-dihydro-3H-purin-6-one', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(methylamino)-1,9-dihydro-6H-purin-6-one', '2140-77-4', 'N2-Methylguanosine', '2140-77-4']	297.107319	-2.13634	both	mcebio	pluskal_mce_1D3_L10_id
OBCGYIKABKFIQB-JTQLQIEISA-N	OBCGYIKABKFIQB	COc1ccc(SC(=O)NC(CCC(=O)O)C(=O)O)cc1	COc1ccc(SC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	Carboxypeptidase G2 (CPG2) Inhibitor	['Carboxypeptidase G2 (CPG2) Inhibitor', '192203-60-4', 'Carboxypeptidase G2 Inhibitor', 'CPG2 Inhibitor', '(2S)-2-[(4-methoxyphenyl)sulfanylcarbonylamino]pentanedioic acid', 'N-[[(4-Methoxyphenyl)thio]carbonyl]-L-glutamic acid', 'CarboxypeptidaseG2Inhibitor', 'CHEMBL175115', 'DTXSID50430878', 'AKOS030526688', 'CS-0824', 'HY-70003', 'MS-24576', 'F84852', 'A15035', 'N-[(4-Methoxyphenylthio)carbonyl]-L-glutamic acid', 'CPG2 Inhibitor;L-Glutamic acid, N-[[(4-methoxyphenyl)thio]carbonyl]-', 'Carboxypeptidase G2 (CPG2) Inhibitor', 'Carboxypeptidase G2 (CPG2) Inhibitor', '192203-60-4']	313.062008	1.2444799999999998	missing	mcebio	pluskal_mce_1D3_L10_id
IAIDUHCBNLFXEF-MNEFBYGVSA-N	IAIDUHCBNLFXEF	CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O	C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O	Zofenopril	['Zofenopril', '81872-10-8', 'Zofenoprilum', 'Zofenil', 'CHEMBL331378', 'DTXSID0046640', 'CHEBI:78539', '290ZY759PI', 'Zofenopril (INN)', '(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid', 'NCGC00167455-01', 'ZOFENOPRIL [INN]', 'Zofenoprilum [Latin]', 'DTXCID50153934', 'Zofenopril [INN:BAN]', '(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid', 'CAS-81872-10-8', 'UNII-290ZY759PI', 'zofenopril-calcium', 'Zofenil (TN)', 'SQ-26900', 'ZOFENOPRIL [MI]', 'ZOFENOPRIL [WHO-DD]', 'SCHEMBL37298', '1-[3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)proline', 'GTPL6462', 'Tox21_112459', 'BDBM50084629', 'Tox21_112459_1', 'CS-7911', 'DB13166', 'NCGC00167455-02', '(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylic acid', 'L-Proline, 1-(3-(benzoylthio)-2-methyl-1-oxopropyl)-4-(phenylthio)-, (1(R*),2alpha,4alpha)-', 'SO-26991', 'HY-108321', 'NS00068022', 'D08688', 'EN300-7481436', 'A840209', 'AR-270/43507827', 'Q218284', '(4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)-L-proline', '(2S,4S)-1-((S)-3-(Benzoylthio)-2-methylpropanoyl)-4-(phenylthio)pyrrolidine-2-carboxylic acid', '(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid', '(4S)-N-((S)-3-MERCAPTO-2-METHYLPROPIONYL)-4-(PHENYLTHIO)-R-PROLINE BENZOATE (ESTER)', '1-(3-Benzoylsulfanyl-2-methyl-propionyl)-4-phenylsulfanyl-pyrrolidine-2-carboxylic acid(zofenopril)', 'R-PROLINE, 1-(3-(BENZOYLTHIO)-2-METHYL-1-OXOPROPYL)-4-(PHENYLTHIO)-, (1(R*),2.ALPHA.,4.ALPHA.)-', '81938-43-4', 'Zofenopril (calcium)', 'ZOFENOPRIL CALCIUM', 'Zofenopril Calcium Salt', 'Zoprace', 'Zofenopril calcium [USAN]', 'SQ 26991', 'DTXSID1048625', 'CHEBI:82600', '81938-43-4 (calcium)', '88ZQ329PU2', 'ZofenoprilCalcium', 'SQ-26991', 'Zofenopril calcium (USAN)', 'calcium (2S,4S)-1-((S)-3-(benzoylthio)-2-methylpropanoyl)-4-(phenylthio)pyrrolidine-2-carboxylate', 'SQ26991', 'UNII-88ZQ329PU2', 'Bifril-d5', 'Zoprace (TN)', 'NCGC00182038-01', 'SCHEMBL641349', 'CHEMBL2105776', 'DTXCID8028551', 'ZOFENOPRIL CALCIUM [MART.]', 'ZOFENOPRIL CALCIUM [WHO-DD]', 'Tox21_112966', 'MFCD08704648', 'ZOFENOPRIL CALCIUM SALT [MI]', 'AKOS015840019', 'AKOS015967030', 'AC-4336', '(4S)-N-((S)-3-Mercapto-2-methylpropionyl)-4-(phenylthio)-L-proline benzoate (ester), calcium salt', 'AS-81847', 'SO 26991', 'CAS-81938-43-4', 'Zofenopril calcium, >98% (HPLC), powder', 'Z0041', 'D03767', 'A840224', 'Q-101025', 'Q27156118', '(4S)-N-((S)-3-MERCAPTO-2-METHYLPROPIONYL)-4-(PHENYLTHIO)-R-PROLINE BENZOATE (ESTER), CALCIUM SALT', '[1(S),4(S)]-1-(3-Mercapto-2-methyl-1-oxopropyl)-4-phenyl-thio-L-proline-S-benzoyl Ester Calcium Salt', 'Bis[1-[(S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4alpha-(phenylthio)-L-proline] calcium salt', 'calcium (2R,4R)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate', 'calcium bis[(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate]', 'calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate', 'L-Proline, 1-(3-(benzoylthio)-2-methyl-1-oxopropyl)-4-(phenylthio)-, calcium salt, (1(R*),2alpha,4alpha)-', 'R-PROLINE, 1-(3-(BENZOYLTHIO)-2-METHYL-1-OXOPROPYL)-4-(PHENYLTHIO)-, CALCIUM SALT, (1(R*),2.ALPHA.,4.ALPHA.)-', 'Zofenopril', 'Zofenopril (calcium)', '81938-43-4']	429.10685	3.879780000000002	both	mcebio	pluskal_mce_1D3_L10_id
KPYSYYIEGFHWSV-UHFFFAOYSA-N	KPYSYYIEGFHWSV	NCC(CC(=O)O)c1ccc(Cl)cc1	NCC(CC(=O)O)c1ccc(Cl)cc1	baclofen	['baclofen', '1134-47-0', 'Lioresal', '4-Amino-3-(4-chlorophenyl)butanoic acid', 'Baclon', 'Kemstro', 'DL-Baclofen', 'Gabalon', '(+-)-Baclofen', 'Baclofenum', 'Baclofene', 'Baclofeno', 'Baclophen', 'Lioresal Intrathecal', '(RS)-BACLOFEN', '4-Amino-3-(4-chlorophenyl)butyric acid', 'beta-(4-Chlorophenyl)gaba', 'Gablofen', 'Ciba 34,647-Ba', '(+/-)-BACLOFEN', 'DL-4-Amino-3-p-chlorophenylbutanoic acid', 'Ba-34647', 'beta-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'C 34647Ba', 'beta-(p-Chlorophenyl)-gamma-aminobutyric acid', 'Ba 34647', 'Baclofene [INN-French]', 'Baclofenum [INN-Latin]', 'Baclofeno [INN-Spanish]', 'Ba-34,647', 'beta-(Aminomethyl)-p-chlorohydrocinnamic acid', 'gamma-Amino-beta-(p-chlorophenyl)butyric acid', 'Baclofen (R,S)', 'FLEQSUVY', 'LYVISPAH', 'CCRIS 3722', 'Butanoic acid, 4-amino-3-(4-chlorophenyl)-', 'EINECS 214-486-9', 'UNII-H789N3FKE8', 'NSC-755906', 'BRN 2104494', 'OZOBAX', 'CHEBI:2972', 'H789N3FKE8', 'IPX056', 'DTXSID5022641', 'Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-', 'IPX 056', 'MFCD00055143', 'C10H12ClNO2', 'CHEMBL701', 'DTXCID002641', 'Atrofen', 'Apo-Baclofen', 'Chlorophenyl GABA', 'NSC329137', 'Baclofen [USAN:USP:INN:BAN:JAN]', 'NSC 755906', 'HYDROCINNAMIC ACID, beta-(AMINOMETHYL)-p-CHLORO-', '4-Amino-3-(p-chlorophenyl)butyric acid', 'NCGC00015156-11', 'Baclofene (INN-French)', 'Baclofenum (INN-Latin)', '(RS)-Amino-3-(4-chlorophenyl)butyric acid', 'Baclofeno (INN-Spanish)', 'PCP-GABA', 'BACLOFEN (MART.)', 'BACLOFEN [MART.]', 'BACLOFEN (USP-RS)', 'BACLOFEN [USP-RS]', '.beta.-(Aminomethyl)-p-chlorohydrocinnamic acid', '.beta.-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'GABA, Chlorophenyl', 'BACLOFEN (EP MONOGRAPH)', 'BACLOFEN [EP MONOGRAPH]', 'BACLOFEN (USP MONOGRAPH)', 'BACLOFEN [USP MONOGRAPH]', 'Baclofen (USAN:USP:INN:BAN:JAN)', 'Lioresal (TN)', 'Kemstro (TN)', 'SR-01000000107', '(+)-Baclofen; (L)-Baclofen', 'M03BX01', 'Baclofen; (3RS)-4-Amino-3-(4-chlorophenyl)butanoic acid', 'baclofen o', 'MFCD01321057', 'Baclofen Injection', '(y)-Baclofen', 'Prestwick_85', 'CAS-1134-47-0', '(?)-Baclofen', '(R,S)-Baclofen', 'Lioresal (baclofen)', '(A+/-)-Baclofen', 'Baclofen (Intrathecal)', 'Spectrum_000066', 'BACLOFEN [USAN]', 'BACLOFEN [INN]', 'BACLOFEN [JAN]', 'BACLOFEN [MI]', 'BACLOFEN [VANDF]', '(.+/-.)-Baclofen', '(.+/-.)-Baklofen', 'Prestwick0_000085', 'Prestwick1_000085', 'Prestwick2_000085', 'Prestwick3_000085', 'Spectrum2_000092', 'Spectrum3_000310', 'Spectrum4_000245', 'Spectrum5_000852', 'BACLOFEN [WHO-DD]', 'Biomol-NT_000251', 'UPCMLD-DP142', 'B 5399', 'Lopac0_000163', 'Oprea1_440627', 'SCHEMBL19333', 'BSPBio_000010', 'BSPBio_001880', 'KBioGR_000650', 'KBioSS_000466', 'MLS000028480', '.beta.-(4-Chlorophenyl)gaba', 'DivK1c_000001', 'SPECTRUM1500135', 'Baclofen (JP17/USP/INN)', 'Hydrocinnamic acid, .beta.-(aminomethyl)-p-chloro-', 'SPBio_000044', 'SPBio_001949', 'BACLOFEN [ORANGE BOOK]', 'Benzenepropanoic acid, .beta.-(aminomethyl)-4-chloro-', 'BPBio1_000012', 'BPBio1_000750', 'GTPL1084', 'BETA-P-CHLOROPHENYL-GABA', '(+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'CIBA BA 34647', 'UPCMLD-DP142:001', 'BDBM24182', 'HMS500A03', 'KBio1_000001', 'KBio2_000466', 'KBio2_003034', 'KBio2_005602', 'KBio3_001380', 'Baclofen 0.5 mg/ml in Methanol', 'NINDS_000001', 'HMS1568A12', 'HMS1920E21', 'HMS2091M03', 'HMS2095A12', 'HMS3260B07', 'HMS3712A12', 'Pharmakon1600-01500135', '( inverted question mark)-Baclofen', 'BCP11844', 'BCP32777', 'EX-A1378', 'HY-B0007', 'Tox21_110090', 'Tox21_500163', 'CCG-38910', 'CX1358', 'HB0953', 'NSC755906', 's4840', 'AKOS005174692', 'Tox21_110090_1', 'AC-4530', 'DB00181', 'HS-1001', 'LP00163', 'MB00475', 'NSC-329137', 'SB67382', 'SDCCGSBI-0050151.P005', '4-Amino-3-(4-chlorophenyl)butanoicacid', 'IDI1_000001', 'SMP1_000036', 'NCGC00015156-04', 'NCGC00015156-05', 'NCGC00015156-06', 'NCGC00015156-07', 'NCGC00015156-08', 'NCGC00015156-12', 'NCGC00015156-13', 'NCGC00015156-15', 'NCGC00015156-26', 'NCGC00015156-28', 'NCGC00023843-03', 'NCGC00024579-03', 'NCGC00024579-04', 'NCGC00024579-05', 'NCGC00024579-06', 'NCGC00260848-01', 'BB166152', 'SMR000058294', 'SY023865', 'SY052300', '4-amino-3-(4-chlorophenyl)-butanoic acid', 'SBI-0050151.P004', '(+/-)-Baclofen, >=98% (TLC), solid', '4-Amino-3-(4-chlorophenyl)butanoic acid #', 'AB00051921', 'B3343', 'EU-0100163', 'NS00007882', 'beta-(4-chlorophenyl)-gamma-aminobutyric acid', '(RS)-4-Amino-3-(4-chlorophenyl)butanoic acid', 'Baclofen, 1mg/ml in Acetonitrile/Water : 1/1', 'D00241', 'EN300-118715', 'M01382', '(RS)-4-Amino-3-(4-chlorophenyl)buta noic acid', 'AB00051921_16', '(3RS)-4-Amino-3-(4-chlorophenyl)butanoic  acid', '.beta.-(p-Chlorophenyl)-.gamma.-aminobutyric acid', '.gamma.-Amino-.beta.-(p-chlorophenyl)butyric acid', '4-Amino-3-(4-chlorophenyl)butyric Acid, Baclofen', 'L000002', 'Q413717', 'J-002965', 'SR-01000000107-2', 'SR-01000000107-4', 'SR-01000000107-6', 'SR-01000000107-8', '(+/-)-ss-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'BRD-A84174873-001-05-2', '(+/- )-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'Baclofen, British Pharmacopoeia (BP) Reference Standard', 'Baclofen, European Pharmacopoeia (EP) Reference Standard', 'F2173-1127', 'STX209; STX-209; STX 209; D-Baclofen; Arbaclofen', 'Baclofen Lioresal 4-Amino-3-(4-chlorophenyl)butyric acid', 'Baclofen, United States Pharmacopeia (USP) Reference Standard', 'N-BOC-(2S,3S)-2-HYDROXY-3-AMINO-5-METHYLHEXANOICACID', 'Baclofen, Pharmaceutical Secondary Standard; Certified Reference Material', '4-AMINO-3(4-CHLOROPHENYL)BUTYRIC ACID', 'Baclofen-[d4] (Major)', '(&#x00b1;)-Baclofen', 'ALBB-014712', 'BBL010735', 'STK535284', 'FT-0622547', 'FT-0662468', 'FT-0662469', 'baclofen', 'Baclofen', '1134-47-0']	213.055656	1.80229	positive	mcebio	pluskal_mce_1D3_L10_id
ZLHNYULRKIEGAY-HZPDHXFCSA-N	ZLHNYULRKIEGAY	Cc1ncc(C)n2nc(C3CC3c3c(C)n4ccc5c(cccn5)c4n3)nc12	Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3c(C)n4ccc5c(cccn5)c4n3)nc12	1516895-53-6	['1516895-53-6', 'SEP-0372814', 'PDE10-IN-1', '1516896-09-5', 'PDE10-IN-2', 'rel-2-((1R,2R)-2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl)-3-methylimidazo[2,1-f][1,6]naphthyridine', '2-[(1R,2R)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]-3-methylimidazo[2,1-f][1,6]naphthyridine', '2-((1R,2R)-2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl)-3-methylimidazo[2,1-f][1,6]naphthyridine', '5,8-dimethyl-2-[(1R,2R)-2-{3-methylimidazo[2,1-f]1,6-naphthyridin-2-yl}cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine', 'CHEMBL4303586', 'SCHEMBL17254608', 'US9994590, Compound 27', 'BDBM397955', 'BCP20836', 'C21H19N7', 'EX-A1141', 'HY-12813A', 'MFCD30345535', 'AKOS025287168', 'EX-A1141-1', 'AC-33650', 'DS-19300', 'HY-12813', 'CS-0020549', 'F17413', 'F85170', 'A900301', 'A909858', 'SEP-0372814; PDE10-IN-1; 1516895-53-6', '2-[(1S,2S)-2-(5,8-Dimethyl-1,5-dihydro[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]-3-methylimidazo[2,1-f][1,6]naphthyridine', 'rel-2-[(1R,2R)-2-(5,8-Dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]-3-methylimidazo[2,1-f][1,6]naphthyridine', '1516895-53-6', 'PDE10-IN-1', '1516896-09-5']	369.170194	2.38617	positive	mcebio	pluskal_mce_1D3_L10_id
KJCVRFUGPWSIIH-UHFFFAOYSA-N	KJCVRFUGPWSIIH	Oc1cccc2ccccc12	Oc1cccc2ccccc12	1-NAPHTHOL	['1-NAPHTHOL', '90-15-3', 'naphthalen-1-ol', 'alpha-naphthol', '1-Naphthalenol', '1-Hydroxynaphthalene', 'NAPHTHOL', 'Furro ER', 'Fouramine ERN', 'Fourrine ERN', 'Tertral ERN', 'Basf Ursol ERN', 'Ursol ERN', 'Fourrine 99', 'Nako TRB', 'Zoba ERN', 'Durafur developer D', 'Naphthalenol', 'alpha-Hydroxynaphthalene', 'C.I. Oxidation Base 33', '.alpha.-Naphthol', '1321-67-1', '1-Naphthyl alcohol', 'NSC 9586', 'C.I. 76605', 'CCRIS 1172', 'HSDB 2650', '.alpha.-Hydroxynaphthalene', '1-napthol', 'EINECS 201-969-4', 'CI 76605', 'CHEBI:10319', 'AI3-00106', 'MFCD00003930', 'WLN: L66J BQ', 'CHEMBL122617', 'SGCUT00118', 'DTXSID6021793', 'NSC9586', '2A71EAQ389', 'NSC-9586', 'to_000072', 'C11714', 'AB-131/40232333', 'DTXCID401793', 'CI Oxidation Base 33', 'hydroxynaphthalene', 'Naphthol-1', 'Naphthyl-1-ol', 'CAS-90-15-3', 'Naphthol, 1-', 'alpha-Naphthyl alcohol', 'napthalenol', 'alpha-napthol', 'napthyl alcohol', 'UNII-2A71EAQ389', '1-Naphtyol', 'naphthalene-1-ol', 'Naphthol 1', '1-Naphtol', '8 -naphthol', 'hydroxy naphthalene', '(+)-naphthol', '1NP', 'nchembio791-comp4', '1-Naphthol, Reagent', '1-Naphthol, Purified', 'Naphth-1-ol, 9', 'LS-95401', '1-NAPHTOL-', '1-NAPHTHOL [MI]', 'SCHEMBL3416', '1-NAPHTHOL [HSDB]', '1-NAPHTHOL [INCI]', 'alpha-Naphthol, 1-Naphthol', 'DULOXETINE IMPURITY D', '33420_RIEDEL', '35825_RIEDEL', 'N1000_SIAL', 'N2780_SIAL', '1-Naphthol, Pure PA, 99%', '1-Naphthol, LR, >=99%', '70438_FLUKA', '70442_FLUKA', 'BDBM23450', '1-Naphthol, BioXtra, >=99%', '4b33', '1-Naphthol, p.a., 99.0%', 'HY-Y1309', 'Tox21_202120', 'Tox21_302768', '1-Naphthol, >=98.0% (GC)', 'BBL011611', 'STL163337', 'ZINC00967929', 'AKOS000118822', 'CS-W020125', 'GS-6917', '1-Naphthol, ReagentPlus(R), >=99%', 'Duloxetine EP Impurity D (1-Naphthol)', 'NCGC00249169-01', 'NCGC00256563-01', 'NCGC00259669-01', 'DB-259778', 'ST5214429', '1-Naphthol, SAJ special grade, >=99.0%', '1-Naphthol, Vetec(TM) reagent grade, 98%', 'DULOXETINE IMPURITY D [USP IMPURITY]', 'N0026', 'N0864', 'NS00005331', 'EN300-19501', '1-Naphthol, PESTANAL(R), analytical standard', 'A843458', 'Q408876', 'J-610055', '1-Naphthol, certified reference material, TraceCERT(R)', '1-Naphthol, puriss., for fluorescence, >=99.0% (GC)', 'DULOXETINE HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'F1908-0108', 'Z104474036', '1-Naphthol, puriss. p.a., Reag. Ph. Eur., >=99% (GC)', 'InChI=1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11', '50356-21-3', 'alpha naphthol', '1-Naphthol-[13C10]', 'ACT07473', 'FT-0608111', '1-Naphthol; 1-Naphthalenol; 1-Hydroxynaphthalene; 1-Naphthyl Alcohol; Hydroxynaphthalene', '1-NAPHTHOL', '1-Naphthol', '90-15-3']	144.057515	1.65457	missing	mcebio	pluskal_mce_1D3_L11_id
AIGAZQPHXLWMOJ-UHFFFAOYSA-N	AIGAZQPHXLWMOJ	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12	Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12	Tanshinone I	['Tanshinone I', '568-73-0', 'Tanshinone A', 'Tanshinon I', 'Tanshinone', '1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione', 'Tanshinone-I', 'UNII-03UUH3J385', '03UUH3J385', '1,6-Dimethyl-phenanthro[1,2-b]furan-10,11-dione', '1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione', 'MLS000697676', '1,6-Dimethylphenanthro(1,2-b)furan-10,11-dione', '1,6-dimethylnaphtho[1,2-g]benzofuran-10,11-dione', 'MFCD00210563', 'Phenanthro(1,2-b)furan-10,11-dione, 1,6-Dimethyl-', 'Phenanthro[1,2-b]furan-10,11-dione, 1,6-dimethyl-', 'SMR000445578', '1,6-DIMETHYL-PHENANTHRO(1,2-B)FURAN-10,11-DIONE', 'TanshinoneI', 'Tanshinquinone I', 'C18H12O3', 'Tanshinone I?', 'Tanshinone I,(S)', 'TRISTEARYLORTHOFORMATE', 'MLS006011773', 'SCHEMBL244391', 'CHEMBL363535', 'cid_114917', 'AIGAZQPHXLWMOJ-UHFFFAOYSA-', 'BDBM51317', 'DTXSID90972247', 'Tanshinone I, analytical standard', 'CHEBI:149906', 'HMS2222J14', 'HMS3656A11', 'Tanshinone I, >=98% (HPLC)', 'BCP28292', 'HY-N0134', 'BBL010133', 's2364', 'STK801472', 'AKOS005613012', 'AC-7999', 'CCG-267206', 'NCGC00247624-01', 'NCGC00247624-02', 'NCGC00247624-03', 'NCGC00247624-05', 'AS-68049', 'DB-052982', 'SW219821-1', 'Tanshinon I, Tanshinone A, Tanshinquinone I', 'A831218', 'Q-100655', 'TANSHINONE I (CONSTITUENT OF CHINESE SALVIA)', '1,6-dimethylnaphtho[1,2-g]benzofuran-10,11-quinone', '1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione #', 'Q27247588', 'TANSHINONE I (CONSTITUENT OF CHINESE SALVIA) [DSC]', '1,6-dimethyl-10H,11H-phenanthro[1,2-b]furan-10,11-dione', '54693-68-4', 'InChI=1/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3', 'FT-0632407', 'Tanshinone I', 'Tanshinone I', '568-73-0']	276.078644	3.068360000000001	positive	mcebio	pluskal_mce_1D3_L11_id
YDDGKXBLOXEEMN-IABMMNSOSA-N	YDDGKXBLOXEEMN	O=C(C=Cc1cc(O)c(O)cc1)OC(C(=O)O)C(OC(=O)C=Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1)C(=O)O	Chicoric acid	['Chicoric acid', 'Cichoric Acid', 'L-Chicoric acid', '70831-56-0', '6537-80-0', '(-)-Chicoric acid', 'dicaffeoyltartaric acid', '(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid', '(-)-L-Chicoric acid', 'L-Cichoric acid', 'NSC 699173', 'L-DCTA', 'Chicoric acid, (-)-', 'NSC699173', 'S4YY3V8YHD', 'Dicaffeoyl-L-tartaric acid', 'CHEBI:3594', 'CHEMBL282731', 'DTXSID0033332', '(2R,3R)-2,3-bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)succinic acid', '2,3-Bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)butanedioic acid', '(R-(R*,R*-(E,E)))-2,3-Bis((3-(3,4-dihydroxphenyl)-1-oxo-2-propenyl)oxy)butanedioic acid', 'NSC-699173', '(2R,3R)-2,3-Bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]succinic Acid', 'ChicoricAcid', '(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid', 'Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2R,3R)-', 'UNII-S4YY3V8YHD', 'L-Chicoricacid', '1-chicoricacid', 'Cichoric-Acid', 'l-Chicoric-acid', 'GKP', '(-)-Chicoric acid;trans-Caffeoyltartaric acid', 'L-CA', 'trans-Caffeoyltartaric acid', '(-)-CICHORIC ACID', '2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid', 'CHICORIC ACID [USP-RS]', 'DTXCID8013332', 'SCHEMBL15532218', '2,3-Dicaffeoyl-L-tartaric acid', 'YDDGKXBLOXEEMN-IABMMNSOSA-N', 'Chicoric Acid, >=95% (HPLC)', 'HY-N0457', 'Tox21_201055', 'BDBM50076273', 'MFCD00189418', 's9133', 'AKOS000278435', 'CCG-269487', 'CS-4262', 'Butanedioic acid, 2,3-bis(((2E)-3-(3,4-dihydroxphenyl)-1-oxo-2-propenyl)oxy)-, (2R,3R)-', '( -)-Chicoric acid, analytical standard', 'NCGC00091914-01', 'NCGC00091914-02', 'NCGC00091914-04', 'NCGC00258608-01', '1ST40121', 'AC-34315', 'AC-36990', 'AS-56447', 'Butanedioic acid, 2,3-bis((3-(3,4-dihydroxphenyl)-1-oxo-2-propenyl)oxy)-, (R-(R*,R*-(E,E)))-', 'CAS-70831-56-0', 'C3450', 'NS00037116', 'D78144', 'A914269', 'Q5119402', 'TARTARIC ACID, BIS(3,4-DIHYDROXYCINNAMATE)', 'Chicoric Acid, United States Pharmacopeia (USP) Reference Standard', '(2R,3R)-2,3-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)succinic acid', '(2R,3R)-2,3-bis((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)succinic acid', '(2R,3R)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-succinic acid', '(2R,3R)-2,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]butanedioic acid', '(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}succinic acid', '(2R,3R)-2,3-bis{[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid', '[S-(R*,R*)]-2,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]butanedioic acid', 'butanedioic acid, 2,3-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (2R,3R)-', 'Butanedioic acid, 2,3-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (R-(R*,R*))-', 'Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2R,3R)- (9CI)', 'Butanedioic acid, 2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [R-[R*,R*-(E,E)]]-', 'NCGC00091914-04!(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid', 'Cichoric acid;Dicaffeoyltartaric acid', '( ?)-Chicoric acid', 'ECH PURPUREA PE', 'Echinacea Purpurea powder', 'ECH ANGUSTIFOLIA PE', 'Chicoric acid', 'Cichoric Acid', '6537-80-0']	474.079826	-0.7306600000000003	negative	mcebio	pluskal_mce_1D3_L11_id
XYNPYHXGMWJBLV-VXPJTDKGSA-N	XYNPYHXGMWJBLV	CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C	C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	Tomatidine	['Tomatidine', '77-59-8', 'Tomatidin', '5alpha-Tomatidan-3beta-ol', '(3beta,5alpha,22beta,25S)-Spirosolan-3-ol', 'CHEBI:9629', '(22S,25S)-5alpha-spirosolan-3beta-ol', '2B73S48786', 'SMR001233234', 'EINECS 201-040-3', 'NSC 27592', 'NSC 226903', '5.alpha.-Tomatidan-3.beta.-ol', 'SR-05000002324', 'NSC-27592', '(3beta,5alpha,25S)-spirosolan-3-ol', 'NSC-226903', 'UNII-2B73S48786', 'Prestwick_473', 'TOMATIDINE [MI]', 'Prestwick3_000573', 'Spirosolan-3-ol, (3beta,5alpha,22beta,25S)-', 'BSPBio_000386', 'MLS002153880', 'MLS002222215', 'SCHEMBL335093', 'BPBio1_000426', 'CHEMBL2165711', 'DTXSID0037102', 'XYNPYHXGMWJBLV-VXPJTDKGSA-N', 'HMS2096D08', 'HY-N2149', 'MFCD00075644', 'AKOS040760056', 'CCG-208279', 'CS-5821', 'SMP1_000126', 'NCGC00179576-01', 'AC-34219', 'NS00018364', 'SR-05000002324-3', 'Q27108452', 'Tomatidine', 'Tomatidine', '77-59-8']	415.34503	5.366800000000006	positive	mcebio	pluskal_mce_1D3_L11_id
PFOYFBYIHCVQGB-XCCFGPONSA-N	PFOYFBYIHCVQGB	O=C(O)C1O[Sb](=O)(O[Sb]2(=O)OC(C(=O)O)C(O)C(C(O)CO)O2)OC(C(O)CO)C1O	O=C(O)[C@@H]1O[Sb](=O)(O[Sb]2(=O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](C(=O)O)O2)O[C@H]([C@H](O)CO)[C@@H]1O	Stibogluconate	"['Stibogluconate', 'Solusurmin', '100817-46-7', 'Antimony sodium gluconate', '(4R,5S,6R)-2-[[(4R,5S,6R)-4-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinane-4-carboxylic acid', 'UNII-2QH3L1MO19', 'Pentostam(TM)', '16037-91-5', 'DTXSID301047599', '2-[[4-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-oxo-1,3,2$l^{5}-dioxastibinan-2-yl]oxy]-6-(1,2-dihydroxyethyl)-5-hydroxy-2-oxo-1,3,2$l^{5}-dioxastibinane-4-carboxylic acid', 'Sodium stibogluconate', 'Stibogluconate Sodium', 'trisodium;(4R,5S,6R)-2-[[(4R,5S,6R)-4-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinane-4-carboxylate;nonahydrate', 'Solyusurmin', 'Solustin', 'Stibogluconate sodique', 'Estibogluconato sodico [Spanish]', 'Natrii stibogluconas [INN-Latin]', 'Estibogluconato sodico [INN-Spanish]', 'Sodium stibogluconate [INN:BAN:DCF]', 'Stibogluconate de sodium [INN-French]', 'Antimony(V) derivative of sodium gluconate', 'UNII-APJ6285Y89', 'Trinatrium bis(gluconato(3)-O2,O3,O4)hydroxooxido-oxy-bis-antimonat(V)', ""D-Gluconic acid, 2,4:2',4'-O-(oxydistibylidyne)bis-, Sb,Sb'-dioxide, trisodium salt, nonahydrate"", 'F85433', 'Stibogluconate', 'Sodium stibogluconate', '16037-91-5']"	677.877681	-6.099399999999992	missing	mcebio	pluskal_mce_1D3_L11_id
QDZKRCPSFILNHR-ZNTNEXAZSA-N	QDZKRCPSFILNHR	CCn1c(=Cc2[n+](Cc3ccccc3)ccs2)sc(=C2Sc3c(ccc(Cl)c3)N2C)c1=O	CCn1c(=O)/c(=C2\Sc3c(ccc(Cl)c3)N2C)s/c1=C\c1[n+](Cc2ccccc2)ccs1	CHEMBL3140024	['CHEMBL3140024', 'SCHEMBL16006196', '1456551-16-8', 'JG-98', 'JG98', '(2Z,5E)-2-[(3-Benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;chloride', 'CHEMBL3091939', 'JG 98', '3-Benzyl-2-((Z)-((E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-4-oxothiazolidin-2-ylidene)methyl)thiazol-3-ium chloride', 'AKOS037648742', 'BS-15431', 'HY-117282', 'CS-0064939', 'D80392', 'CHEMBL3140024', 'JG-98', '1456551-16-8']	498.052979	6.2186300000000045	positive	mcebio	pluskal_mce_1D3_L11_id
KWVISVAMQJWJSZ-VKROHFNGSA-N	KWVISVAMQJWJSZ	CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	solasodine	"['solasodine', '126-17-0', 'Purapuridine', 'Solasodin', 'Solancarpidine', 'Spirosol-5-en-3-ol, (3beta,22alpha,25R)-', 'Solanidine-S', 'Solasod-5-en-3beta-ol', 'CHEBI:9190', 'L40Y453Y96', 'Solasod-5-en-3-beta-ol', 'Solanearpidine', '(-)-Solasodine', 'NSC 179187', ""(4S,5'R,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bS)-5',6a,8a,9-Tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,8b,9,11a,12,12a,12b-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-4-ol"", 'Solasod-5-en-3.beta.-ol', 'SR-01000814832', 'Purapuridine;Solancarpidine;Solasodin', 'NSC178260', 'allylamylglycolate', 'NSC 178260', 'NSC-178260', 'NSC-179187', 'SOLASADINE', 'SOLASODINE [MI]', 'Prestwick3_000663', 'Spirosol-5-en-3-ol, (3.beta.,22.alpha.,25R)-', 'SOLASODINE [WHO-DD]', 'BSPBio_000725', 'MLS001164064', 'SCHEMBL456185', 'BPBio1_000799', 'CHEMBL518252', 'UNII-L40Y453Y96', 'HSDB 3538', 'KWVISVAMQJWJSZ-VKROHFNGSA-N', 'DTXSID101030558', 'HMS2097E07', 'HMS2862C06', 'HY-N0068', 'EINECS 204-774-2', 'MFCD00037844', 'AKOS015969707', 'CS-1651', 'BRN 0094578', 'NCGC00179461-01', '(25R)-22alpha-spirosol-5-en-3beta-ol', 'SMR000539436', '(3beta,22alpha,25R)-spirosol-5-en-3-ol', 'AB00513879', 'NS00041398', '4-27-00-02000 (Beilstein Handbook Reference)', 'Q740439', 'SR-01000814832-3', 'SR-01000814832-4', '(3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-OL', 'delta5-20Betaf,22alphaf,25alphaf,27-azaspirosten-3beta-ol', ""(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol"", ""(2S,2'R,4aR,4bS,5'R,6aS,6bR,7S,9aS,10aS,10bS)-4a,5',6a,7-tetramethyl-1,2,3,4,4a,4b,5,6,6a,6b,7,9a,10,10a,10b,11-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-piperidin]-2-ol"", 'solasodine', 'Solasodine', '126-17-0']"	413.32938	5.2869000000000055	positive	mcebio	pluskal_mce_1D3_L11_id
VHVPQPYKVGDNFY-ZPGVKDDISA-N	VHVPQPYKVGDNFY	CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O	CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O	itraconazole	['itraconazole', '84625-61-6', 'Oriconazole', 'Sporanox', 'Itraconazol', 'Itrizole', 'Itrizole (TN)', 'Sporanox (TN)', 'ITCZ', 'Fungitraxx', 'Itraconazolo', '873066-43-4', 'Itraconazolum', 'Orungal', 'Sporonox', 'Cladosal 100', 'DTXSID3023180', 'Itraconazole (Sporanox)', '2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one', 'NSC-759239', 'Itraconazol [Spanish]', 'Itraconazolum [Latin]', 'Triasporin', 'Candistat', 'Canditral', 'Itralek', 'Sempera', 'Sporamelt', 'Traconal', 'Itrac', 'cis-Itraconazole', '304NUG5GF4', 'CHEBI:6076', 'DTXCID903180', 'Spherazole CR', 'Spherazole IR', 'ITZ', 'R51211', 'ITRACONAZOLE (EMA EPAR: VETERINARY)', 'SUBA-ITRACONAZOLE COMPONENT ITRACONAZOLE', 'ITRACONAZOLE COMPONENT OF SUBA-ITRACONAZOLE', 'ITRACONAZOLE (MART.)', 'ITRACONAZOLE [MART.]', 'Onmel', 'ITRACONAZOLE (USP-RS)', 'ITRACONAZOLE [USP-RS]', 'ITRACONAZOLE (EP IMPURITY)', 'ITRACONAZOLE [EP IMPURITY]', 'ITRACONAZOLE (EP MONOGRAPH)', 'ITRACONAZOLE [EP MONOGRAPH]', 'R-51211', 'ITRACONAZOLE (USP MONOGRAPH)', 'ITRACONAZOLE [USP MONOGRAPH]', '2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one', '4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one', 'CAS-84625-61-6', '84604-65-9', 'R 51,211', 'Intraconazole', 'Itrafungol', 'Lozanoc', 'MFCD00941396', 'Itraconazole Oral', 'Sporanox(TM)', 'NCGC00018268-03', '3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-((2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)phenyl)-2,4-dihydro-2-(1-methylpropyl)-', '4-(4-{4-[4-({[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}oxy)phenyl]piperazin-1-yl}phenyl)-2-(1-methylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', 'TOLSURA', 'Itraconazole & Nyotran', 'ITRACONAZOLE [MI]', 'ITRACONAZOLE [INN]', 'ITRACONAZOLE [JAN]', 'ITRACONAZOLE [INCI]', 'ITRACONAZOLE [USAN]', 'Itraconazole (JP17/USP)', 'ITRACONAZOLE [VANDF]', 'SCHEMBL23934', 'MLS006011958', 'CHEMBL22587', 'ITRACONAZOLE [WHO-DD]', 'AMY922', 'GTPL11426', 'ITRACONAZOLE [GREEN BOOK]', 'J02AC02', 'ITRACONAZOLE [ORANGE BOOK]', 'Pharmakon1600-01505756', '4-(4-(4-(4-((2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(sec-butyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', 'Tox21_110854', 'AC-542', 'BDBM50127138', 'NSC759239', 's2476', '3H-1,2,4-Triazol-3-one, 4-', 'AKOS015842738', 'AKOS015961385', 'Tox21_110854_1', 'CCG-270391', 'DB01167', 'KS-1268', 'NCGC00274068-01', 'NCGC00274068-02', 'NCGC00274068-07', '1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one', '4-(4-(4-(4-(((2R,4S)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(sec-butyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', 'HY-17514', 'SMR001827898', 'Itraconazole & Nyotran(Liposomal Nystatin)', 'SBI-0206914.P001', 'NS00003507', 'SW219756-1', 'Itraconazole 2.0 mg/ml in Dimethyl Sulfoxide', 'D00350', 'EN300-122640', 'AB01274818-01', 'AB01274818_02', 'AB01274818_03', 'A933954', 'Q411229', 'BRD-A23067620-001-01-7', 'Z1544404944', '(+/-)-1-SEC-BUTYL-4-(P-(4-(P-(((2R*,4S*)-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-.DELTA.(SUP 2)-1,2,4-TRIAZOLIN-5-ONE', '1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one', '3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-pipera-zinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)', '4-[4-[4-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazole-1-ylmethyl)-1,3-dioxolane-4-yl]methoxy]phenyl]piperazino]phenyl]-2-(1-methylpropyl)-4H-1,2,4-triazole-3(2H)-one', 'itraconazole', 'Itraconazole', '84625-61-6']	704.239307	5.0088400000000055	positive	mcebio	pluskal_mce_1D3_L11_id
DOUYETYNHWVLEO-UHFFFAOYSA-N	DOUYETYNHWVLEO	CC(C)Cn1cnc2c1c1ccccc1nc2N	CC(C)Cn1cnc2c1c1ccccc1nc2N	IMIQUIMOD	['IMIQUIMOD', '99011-02-6', 'Aldara', 'Zyclara', '1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine', '1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine', 'Beselna', '9050-31-1', '4-Amino-1-isobutyl-1H-imidazo[4,5-c]quinoline', 'R 837', 'Zartra', '1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine', 'Imiquimod acetate', '4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline', 'R-837', 'S-26308', 'TMX-101', 'Imiquimodum', '(Hydroxypropyl)methyl cellulose phthalate', 'C14H16N4', 'UNII-P1QW714R7M', 'MFCD00866946', 'S26308', '1-(2-Methylpropyl)-1H-imidazole[4,5-c]quinoline-4-amine', 'NSC-369100', 'NSC-759651', 'P1QW714R7M', 'DTXSID7041047', 'CHEBI:36704', 'HSDB 8129', 'TMX 101', 'CHEMBL1282', '1-isobutylimidazo[4,5-c]quinolin-4-amine', '1H-Imidazo(4,5-c)quinolin-4-amine, 1-(2-methylpropyl)-', '1H-Imidazo[4,5-c]quinolin-4-amine, 1-(2-methylpropyl)-', 'DTXCID5021047', '1-isobutyl-1H-imidazo(4,5-c)quinolin-4-amine', 'NSC369100', 'NSC 369100', 'NSC 741062', 'NSC 759651', 'NCGC00070736-02', 'IMIQUIMOD (MART.)', 'IMIQUIMOD [MART.]', 'IMIQUIMOD (USP-RS)', 'IMIQUIMOD [USP-RS]', 'IMIQUIMOD (USP MONOGRAPH)', 'IMIQUIMOD [USP MONOGRAPH]', 'Aldara (TN)', 'CAS-99011-02-6', 'S 26308', 'SR-01000611320', '1-(2-methylpropyl)-1H-imidazo(4,5-c)quinolin-4-amine', 'Imiquimod [USAN:INN:BAN]', 'Vyloma', 'MTD-39', 'Imiquimod,(S)', 'Imiquimod- Bio-X', '6T0', 'Zyclara (TN)', 'DZ-2636', 'R837', 'IMIQUIMOD [INN]', 'IMIQUIMOD [JAN]', 'IMIQUIMOD [MI]', 'IMIQUIMOD [USAN]', 'IMIQUIMOD [VANDF]', 'Cellulose, hydrogen 1,2-benzenedicarboxylate, 2-hydroxypropyl methyl ether', 'IMIQUIMOD [WHO-DD]', 'Imiquimod (JAN/USP/INN)', 'SCHEMBL26136', 'IMIQUIMOD [EMA EPAR]', 'MLS000083577', 'BIDD:GT0859', 'GTPL5003', 'IMIQUIMOD [ORANGE BOOK]', 'D06BB10', 'DOUYETYNHWVLEO-UHFFFAOYSA-N', 'HMS2090M14', 'HMS2232G07', 'HMS3373B13', 'HMS3715N19', 'HMS3747A13', 'Pharmakon1600-01502351', 'BCP05151', 'HY-B0180', 'Tox21_110985', 'AC-529', 'BDBM50240849', 'HB3109', 'NSC741062', 'NSC759651', 'NSC811538', 's1211', 'Imiquimod - CAS 99011-02-6', 'Imiquimod, >=98% (HPLC), solid', 'AKOS005507352', 'Tox21_110985_1', '1H-Imidazo[4, 1-(2-methylpropyl)-', 'CCG-208015', 'CS-2058', 'DB00724', 'KS-5218', 'NSC-811538', 'YH44175', 'Imiquimod 100 microg/mL in Acetonitrile', 'NCGC00070736-03', 'NCGC00070736-04', 'BI164576', 'SMR000048307', 'SY017571', 'FT-0602727', 'I0747', 'NS00006714', 'D02500', '1-isobutyl-1H-imidazo [4,5-c]quinolin-4-amine', '1-isobutyl-1H-imidazo[4,5-c]quinoline-4-amine', 'AB00399298-05', 'AB00399298-06', 'AB00399298-07', 'AB00399298_08', 'AB00399298_09', 'EN300-6477856', '1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-ylamine', 'A845945', 'Q423417', '1-(2-methylpropyl)-4-imidazo[4,5-c]quinolinamine', 'SR-01000611320-2', 'SR-01000611320-3', 'BRD-K26657438-001-01-2', 'BRD-K26657438-001-13-7', '1-(2-methylpropyl)-1Himidazo[4,5-c]quinolin-4-amine', '4-Amino-1-(2-methylpropyl)-1H-imidazo(4,5-c)quinoline', 'Z2588038940', '1-(2-methylpropyl)-1H-imidazo[4,5-c]-quinolin-4-amine', 'Imiquimod, United States Pharmacopeia (USP) Reference Standard', 'Imiquimod - Aldara', '(non-labelled)Imiquimod-d9', 'BBL010772', 'STK583860', 'IMIQUIMOD', 'Imiquimod', '99011-02-6']	240.137497	1.58525	positive	mcebio	pluskal_mce_1D3_L11_id
SGOIRFVFHAKUTI-ZCFIWIBFSA-N	SGOIRFVFHAKUTI	CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	Tenofovir	['Tenofovir', '147127-20-6', 'PMPA', '(R)-9-(2-Phosphonomethoxypropyl)adenine', '(R)-PMPA', 'Truvada', 'tenofovir (anhydrous)', 'PMPA gel', '(R)-(((1-(6-AMINO-9H-PURIN-9-YL)PROPAN-2-YL)OXY)METHYL)PHOSPHONIC ACID', 'Tenofovir gel', 'anhydrous tenofovir', 'Tenofovir anhydrous', 'tenofovir (anh.)', 'TFV gel', 'GS-1275', 'Apropovir', 'PMP-A', 'CHEBI:63625', 'anh. tenofovir', 'UNII-W4HFE001U5', 'GS 1275', 'GS-1278', 'Viread (prodrug for Tenofovir)', 'W4HFE001U5', '(R)-9-(Phosphonomethoxypropyl)adenine', '(R)-(1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methylphosphonic acid', '({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid', 'DTXSID9040132', '[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid', 'EC 604-571-2', '147127-20-6 (Tenofovir)', 'UNII-99YXE507IL', 'Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', 'C9H14N5O4P', '9-[(R)-2-(phosphonomethoxy)propyl]adenine', '(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-, (R)-', 'D,L-Tenofovir', '(R)-9-[2-(Phosphonomethoxy)propyl]adenine', 'TENOFOVIR (MART.)', 'TENOFOVIR (USP-RS)', '[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid', '(R)-[[2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic acid', '[2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHONIC ACID', '{[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl}phosphonic acid', 'Phosphonic acid, (((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-', 'PHOSPHONIC ACID, P-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-', 'CHEBI:63716', 'GNA & Tenofovir', 'HHA & Tenofovir', '9-PMPA (tenofovir)', 'PMPA-(R)', 'tenofovirum', 'Tenofovir [USAN:INN:BAN]', 'Rac tenofovir', '((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', 'Tenofovir- Bio-X', '(R)-9-(2-Phosphonoylmethoxypropyl)adenine', 'Tenofovir (Viread)', '9-((R)-2-PHOSPHONOMETHOXY-PROPYL)ADENINE MONOHYDRATE', '9-(2-Phosphonylmethoxypropyl)adenine', 'GS 1278', 'KS-5021', '(((R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid, monohydrate', '(R)-((2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid monohydrate', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-, monohydrate, (R)-', 'TENOFOVIR [INN]', 'TENOFOVIR [MI]', '9-PMPA', 'CHEMBL483', 'TENOFOVIR [WHO-DD]', 'SCHEMBL39724', 'Tenofovir gel (GS-1278)', 'DTXCID7020132', 'Tenofovir, >=98% (HPLC)', 'GTPL10948', 'J05AF07', 'SGOIRFVFHAKUTI-ZCFIWIBFSA-N', 'BCPP000049', 'HMS3264H05', 'Tenofovir (1.0 mg/mL in Water)', 'AC-760', 'BDBM50450813', 'MFCD00943794', 'AKOS015856701', 'AKOS015894941', 'CCG-267345', 'CS-1609', 'DB14126', 'NCGC00167535-16', '1ST10872', 'BT164455', 'HY-13910', 'AM20090678', 'NS00000521', 'T3006', '(R)-9-(Phosphonomethoxypropyl)adenine Hydrate', '(R)-9-[2-(phosphonomethoxy) propyl] adenine', 'C17407', 'EN300-123033', '(R)-9-(2-Phosphonomethoxypropyl)adenine Hydrate', 'AB01274787-01', 'AB01274787_02', 'AB01274787_03', 'A808613', 'Q155954', 'SR-01000883934', 'Q-201787', 'SR-01000883934-1', 'BRD-K15891719-001-02-8', 'Z1546616194', '[(2R)-3-(6-aminopurin-9-yl)-2-methyl-propyl] dihydrogen phosphate', '[[(1R)-2(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]Phosphonic Acid', '[[(1R)-2(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic Acid;', '(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic Acid, Monohydrate', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- & Galanthus nivalis agglutinin (GNA)', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- & Hippeastrum hybrid agglutinin( HHA)', 'TFO', 'Tenofovir', 'Tenofovir', '147127-20-6']	287.078341	-0.86023	both	mcebio	pluskal_mce_1D3_L11_id
MYSWGUAQZAJSOK-UHFFFAOYSA-N	MYSWGUAQZAJSOK	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	ciprofloxacin	['ciprofloxacin', '85721-33-1', 'Ciprobay', 'Ciprofloxacine', 'Cipro', 'Ciproxan', 'Ciprofloxacina', 'Ciprofloxacinum', 'Cipro IV', 'Ciprocinol', 'Ciprofloxacino', 'Cipromycin', 'Ciproquinol', 'Bacquinor', 'Bernoflox', 'Cifloxin', 'Ciprodar', 'Otiprio', 'Septicide', 'BAY q 3939', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', 'Ciproflox', 'Ciprogis', 'Ciprolin', 'Ciprolon', 'Ciprowin', 'Ciproxina', 'Ciproxine', 'Citopcin', 'Corsacin', 'Fimoflox', 'Proflaxin', 'Quinolid', 'Spitacin', 'Superocin', 'Zumaflox', 'Baflox', 'Ciplus', 'Ciprecu', 'Ciriax', 'Ipiflox', 'Italnik', 'Probiox', 'Quintor', 'Rancif', 'Roxytal', 'Cilab', 'Cixan', 'Cycin', 'Loxan', 'Unex', 'Sophixin Ofteno', '1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid', 'Ciprobay Uro', 'Alcon Cilox', 'Bi-Cipro', 'Cetraxal', 'CPFX', 'Cyprobay', 'Proksi 250', 'Proksi 500', 'AuriPro', 'Cipro XR', 'BAYQ3939', 'Bay-09867', '1-Cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid', 'CCRIS 5241', 'Linhaliq', 'HSDB 6987', 'UNII-5E8K9I0O4U', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid', 'Ciprofloxacine [INN-French]', 'Ciprofloxacinum [INN-Latin]', 'Ciprofloxacino [INN-Spanish]', 'Ciproxin', 'NSC-758467', 'BRN 3568352', '5E8K9I0O4U', '1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID', 'CIPRO IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Ciprofloxacin (Cipro)', 'BAY O 9867 FREE BASE', 'BAY-O-9867 FREE BASE', 'CHEMBL8', 'CHEBI:100241', 'BAY-Q-3939', 'Bay o 9867', 'CIPRO IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', 'Ciprinol', 'DTXSID8022824', 'BAY-O9867', 'Velmonit', 'Ciprofloxacin [USAN:USP:INN:BAN]', 'Ciprofloxacin monohydrochloride', 'MFCD00185755', '3-Quinolinecarboxylic acid, 1,4-dihydro-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-', 'CIPRODEX COMPONENT CIPROFLOXACIN', 'NSC 758467', 'Eni', 'CIPROFLOXACIN COMPONENT OF CIPRODEX', 'Cipro (TN)', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinoline-carboxylic acid', '1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', 'Ciprofloxacine (INN-French)', 'Ciprofloxacinum (INN-Latin)', '1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', 'Ciprofloxacino (INN-Spanish)', 'CIPROFLOXACIN (MART.)', 'CIPROFLOXACIN [MART.]', 'CIPROFLOXACIN (USP-RS)', 'CIPROFLOXACIN [USP-RS]', 'Linhaliq (Liposomal Formulation)', 'Linhaliq [Liposomal Formulation]', 'CIPROFLOXACIN (EP MONOGRAPH)', 'CIPROFLOXACIN [EP MONOGRAPH]', 'Ciprofloxacin (USAN:USP:INN:BAN)', 'CIPROFLOXACIN (USP MONOGRAPH)', 'CIPROFLOXACIN [USP MONOGRAPH]', 'BAY-o 9867', 'SMR000471901', 'NSC620634', 'SR-05000001863', 'NCGC00016959-01', 'CAS-93107-08-5', 'rubrum', 'Ciprine', 'ENROFLOXACIN FOR VETERINARY USE IMPURITY B (EP IMPURITY)', 'ENROFLOXACIN FOR VETERINARY USE IMPURITY B [EP IMPURITY]', 'Ciprofloxacin In Dextrose 5%', 'Bay 09867', 'Ciprofloxacin,(S)', 'Spectrum_000162', 'Ciprofloxacin protomer I', 'Ciprofloxacin in Dextrose', 'Ciprofloxacin protomer II', 'Prestwick0_000113', 'Prestwick1_000113', 'Prestwick2_000113', 'Prestwick3_000113', 'Spectrum2_001567', 'Spectrum3_001872', 'Spectrum4_000874', 'Spectrum5_001089', 'Cipro (*Hydrochloride*)', 'CBMicro_048498', 'CIPROFLOXACIN [MI]', 'Ciloxan (*Hydrochloride*)', 'ciprofloxacin by-compound a', 'CIPROFLOXACIN [INN]', 'CIPROFLOXACIN [JAN]', 'SCHEMBL2900', 'CIPROFLOXACIN [HSDB]', 'CIPROFLOXACIN [USAN]', 'Oprea1_008239', 'Oprea1_313572', 'BSPBio_000126', 'BSPBio_003344', 'CIPROFLOXACIN [VANDF]', 'KBioGR_001567', 'KBioSS_000642', 'ANHYDROUS CIPROFLOXACIN', 'Ciprofloxacin In Dextrose 5% In Plastic Container', 'MLS001336035', 'MLS006011837', 'BIDD:GT0205', 'DivK1c_000095', 'SPECTRUM1503614', 'BAY q3939', 'SPBio_001474', 'SPBio_002065', 'CIPROFLOXACIN [WHO-DD]', 'CIPROFLOXACIN [WHO-IP]', 'ciprofloxacin desfluoro-compound', 'BPBio1_000140', 'DTXCID002824', 'BDBM21690', 'GTPL10902', 'HMS500E17', 'KBio1_000095', 'KBio2_000642', 'KBio2_003210', 'KBio2_005778', 'KBio3_002846', 'Ciprofloxacin (JP17/USP/INN)', 'J01MA02', 'S01AE03', 'S02AA15', 'S03AA07', 'NINDS_000095', 'Bay o 9867 (*Hydrochloride*)', 'HMS1922E18', 'HMS2090O07', 'HMS2093I03', 'Pharmakon1600-01503614', 'CIPROFLOXACIN [ORANGE BOOK]', 'BCP28586', 'HY-B0356', 'RKL10073', 'CCG-39345', 'CIPROFLOXACIN EXTENDED RELEASE', 'Ciprofloxacin, >=98.0% (HPLC)', 'NSC758467', 'NSC759028', 's2027', '719 - Quinolone antibiotics in fish', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazinylhydroquinoline-3-carboxylic acid', 'AKOS000269653', 'CIPROFLOXACINUM [WHO-IP LATIN]', 'AC-7613', 'DB00537', 'KS-5006', 'NSC-759028', 'IDI1_000095', 'SMP1_000125', 'Ciprofloxacin 100 microg/mL in Methanol', 'NCGC00016959-02', 'NCGC00016959-03', 'NCGC00016959-04', 'NCGC00016959-05', 'NCGC00016959-07', 'NCGC00095058-01', 'NCGC00095058-02', 'NCGC00178128-01', 'SBI-0048462.P003', 'C2510', 'FT-0601635', 'NS00008031', 'EN300-08481', 'C-6350', 'C05349', 'D00186', 'A841426', 'Ciprofloxacin, VETRANAL(TM), analytical standard', 'Q256602', 'Ciprofloxacin, Antibiotic for Culture Media Use Only', 'SR-05000001863-1', 'SR-05000001863-3', 'BRD-K04804440-311-02-3', 'Z56933707', 'Ciprofloxacin, European Pharmacopoeia (EP) Reference Standard', 'Ciprofloxacin, United States Pharmacopeia (USP) Reference Standard', '1-Cyclopropyl-6-fluoro-1,4-dihydro 4-oxo-7-[1-piperazinyl)-quinoline-3-carboxylic Acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7- (1-piperazinyl)-3-quinoline-carboxylic acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3- quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-quinoline -3-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1piperazinyl)-3quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(piperazin-1-yl)-quinoline-3-carboxylic acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-7-(1-piperazinyl)-4-oxo-3-quinoline carboxylic acid', '1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic  acid', '1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylicacid', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate;Ciprofloxacin', '1-cyclopropyl-6-fluoro-7-(piperazin-1-yl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', 'Ciprofloxacin, Pharmaceutical Secondary Standard; Certified Reference Material', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', 'Ciflox', 'BBL005612', 'STK021082', 'Ciprofloxacin 100 microg/mL in Methanol:Water', 'ciprofloxacin', 'Ciprofloxacin', '85721-33-1']	331.13322	1.6194499999999998	positive	mcebio	pluskal_mce_1D3_L12_id
IDYZIJYBMGIQMJ-UHFFFAOYSA-N	IDYZIJYBMGIQMJ	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	enoxacin	['enoxacin', '74011-58-8', 'Penetrex', 'Enoxacine', 'Comprecin', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid', 'Bactidan', 'Enoxacino', 'Enoxacinum', 'Flumark', 'AT-2266', 'Enoram', 'Enoxor', 'CI-919', 'Almitil', 'PD 107779', 'Enoxacinum [Latin]', 'enofloxacin', 'CI 919', 'PD-107779', '1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'NSC 629661', 'CCRIS 5242', 'CHEBI:157175', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid', 'Enoxacin (hydrate)', 'NSC 627409', 'NSC-629661', 'NSC-758416', 'UNII-325OGW249P', 'BRN 3628995', 'DTXSID5022984', '325OGW249P', 'CHEMBL826', '1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', 'DTXCID002984', 'Enoxin', 'Enoxacinum (Latin)', 'MFCD00133308', 'NSC629661', '1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'AT 2266;CI 919', 'Enoxacine [French]', 'NCGC00016927-01', 'Enoxacin (Penetrex)', 'Enoxacino [Spanish]', 'Enoksetin', 'CAS-74011-58-8', 'ENOXACIN (MART.)', 'ENOXACIN [MART.]', 'Enoxacin sesquihydrate;AT-2266 hydrate;CI-919 hydrate', 'Enofloxacine', 'Bactidron', 'Enoxen', 'Penetrex (TN)', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 1-ETHYL-6-FLUORO-1,4-DIHYDRO-4-OXO-7-(1-PIPERAZINYL)', 'ENX', 'SMR000058233', 'Enoxacin (USAN/INN)', 'SR-01000000202', 'AT 2266', 'Enoxacina', 'PD107779', 'Abenox', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-(1,8)naphthyridine-3-carboxylic acid', 'Enoxacin [USAN:INN:BAN:JAN]', 'Prestwick_708', 'Spectrum_001539', 'ENOXACIN [USAN]', 'ENOXACIN [INN]', 'ENOXACIN [MI]', 'ENOXACIN [VANDF]', 'Prestwick0_000353', 'Prestwick1_000353', 'Prestwick2_000353', 'Prestwick3_000353', 'Spectrum2_001731', 'Spectrum3_001570', 'Spectrum4_000166', 'Spectrum5_001044', 'E0762', 'ENOXACIN [WHO-DD]', 'Epitope ID:119069', 'Oprea1_147866', 'SCHEMBL33963', 'BSPBio_000445', 'BSPBio_003080', 'Enoxacin, analytical standard', 'KBioGR_000651', 'KBioSS_002019', 'MLS000069645', 'MLS006011976', 'BIDD:GT0191', 'DivK1c_000420', 'SPECTRUM1503215', 'SPBio_001802', 'SPBio_002366', 'ENOXACIN [ORANGE BOOK]', 'BPBio1_000491', 'GTPL8882', 'BCBcMAP01_000009', 'HMS501E22', 'KBio1_000420', 'KBio2_002019', 'KBio2_004587', 'KBio2_007155', 'KBio3_002580', 'J01MA04', 'NINDS_000420', 'HMS1569G07', 'HMS1922I17', 'HMS2090E10', 'HMS2092N20', 'HMS2233K20', 'HMS3372A12', 'HMS3655M08', 'HMS3715H13', 'Pharmakon1600-01503215', 'BCP22623', 'HY-B0268', 'Tox21_110688', 'BDBM50296358', 'CCG-39452', 'NSC758416', 's1756', 'AKOS015838626', 'Tox21_110688_1', 'DB00467', 'KS-5190', '1-ethyl-6-fluoro-4-oxo-7-piperazinylhydropyridino[2,3-b]pyridine-3-carboxylic acid', 'IDI1_000420', 'SMP1_000113', 'NCGC00016927-02', 'NCGC00016927-03', 'NCGC00016927-04', 'NCGC00016927-05', 'NCGC00016927-06', 'NCGC00016927-07', 'NCGC00016927-08', 'NCGC00016927-10', 'NCGC00016927-11', 'NCGC00023864-03', 'NCGC00023864-04', 'NCGC00178309-01', 'NCGC00178309-02', 'NCI60_009618', 'SBI-0051788.P002', 'NS00000506', 'SW196857-3', 'C06979', 'D00310', 'EN300-122627', '1, 6-fluoro-1,4-dihydro- 4-oxo-7-piperazinyl', 'AB00052328-09', 'AB00052328_10', 'AB00052328_11', 'A837996', 'Q1639616', 'SR-01000000202-2', 'SR-01000000202-3', 'BRD-K78113049-001-05-5', 'BRD-K78113049-001-07-1', 'BRD-K78113049-001-12-1', 'Z1544404495', '84294-96-2 (.1.5H2O)', '1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid', '1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro[1,8]naphthyridine-3-carboxylic acid', '1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid', 'DB-055829', 'FT-0630825', '84294-96-2', 'enoxacin', 'Enoxacin (hydrate)', '84294-96-2']	320.128469	0.6994499999999999	positive	mcebio	pluskal_mce_1D3_L12_id
YASAKCUCGLMORW-UHFFFAOYSA-N	YASAKCUCGLMORW	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	rosiglitazone	['rosiglitazone', '122320-73-4', 'Avandia', 'Rosiglizole', '5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione', 'Brl-49653', 'Brl 49653', 'Rezult', 'BRL49653', 'Gaudil', 'Rosvel', 'TDZ 01', 'rosiglitazona', 'rosiglitazonum', 'Avandamet', 'Avandaryl', 'rosiglitazone (Avandia)', 'DTXSID7037131', 'C18H19N3O3S', 'CHEBI:50122', 'UNII-05V02F2KDG', 'NSC-758698', '05V02F2KDG', 'TDZ-01', 'HSDB 7555', '2,4-Thiazolidinedione, 5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-', '5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-2,4-thiazolidinedione', 'MFCD00871760', 'Rosigilitazone', '5-((4-(2-Methyl-2-(pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione-2-butenedioate', 'DTXCID5017131', '2,4-thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-', 'Rosiglitazone (INN)', 'NSC 758698', 'NCGC00095124-01', 'BRL 49653C', '5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', '5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione', 'ROSIGLITAZONE [INN]', '5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione', '5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'ROSIGLITAZONE (IARC)', 'ROSIGLITAZONE [IARC]', 'ROSIGLITAZONE (MART.)', 'ROSIGLITAZONE [MART.]', '5-[4-[2-[Methyl(2-pyridyl)amino]ethoxy]benzyl]thiazolidine-2,4-dione', 'Rosiglitazone [INN:BAN]', '5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione', '5-(4-(2-(N-METHYL-N-(2-PYRIDINYL)AMINO)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE', 'CAS-122320-73-4', 'SR-01000763023', 'Rosiglitazon', 'Rosigltazone', 'Rosi', 'Rosiglitazone base', '5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione', 'RGZ', 'Gaudil (TN)', 'Rosiglitazone- Bio-X', 'Spectrum_001703', '1217260-35-9', 'Spectrum2_001241', 'Spectrum3_000997', 'Spectrum4_001125', 'Spectrum5_001464', 'ROSIGLITAZONE [MI]', 'SCHEMBL5169', 'Dioxopromethazinehydrochloride', 'ROSIGLITAZONE [HSDB]', 'BSPBio_002693', 'KBioGR_001609', 'KBioSS_002183', 'ROSIGLITAZONE [VANDF]', 'SPECTRUM1504263', 'SPBio_001142', 'ROSIGLITAZONE [WHO-DD]', 'GTPL1056', 'ROSIGLITAZONE [EMA EPAR]', 'SCHEMBL14383595', 'KBio2_002183', 'KBio2_004751', 'KBio2_007319', 'KBio3_001913', 'A10BG02', 'Rosiglitazone, >=98% (HPLC)', 'HMS1922J11', 'HMS2094O13', 'HMS3649G08', 'HMS3656K16', 'HMS3744M11', 'HMS3871L03', 'HMS3884N08', 'Pharmakon1600-01504263', 'BCP03047', 'Tox21_111434', 'BDBM50030474', 'CCG-39102', 'HB2556', 'NSC758698', 'AKOS015894872', 'Tox21_111434_1', 'AC-3459', 'BCP9000017', 'CS-1088', 'DB00412', 'SB17326', 'NCGC00095124-02', 'NCGC00095124-03', 'NCGC00095124-04', 'NCGC00095124-05', 'NCGC00095124-06', 'NCGC00095124-08', 'BR164372', 'HY-17386', 'SY031184', 'BCP0726000232', 'FT-0602578', 'NS00008920', 'R0106', 'S2556', 'SW197573-6', '6P-065', 'D08491', 'S00306', 'AB00698473-15', 'AB00698473-17', 'AB00698473-18', 'AB00698473-19', 'AB00698473_20', 'AB00698473_21', 'AB00698473_22', 'AB00698473_23', 'Q424771', 'Q-201681', 'SR-01000763023-5', 'SR-01000763023-6', 'BRD-A97437073-001-02-3', 'BRD-A97437073-001-03-1', 'BRD-A97437073-001-04-9', 'SR-01000763023-12', '(+-)-5-(p-(2-(methyl-2-pyridylamino)ethoxy)benzyl)-2,4-thiazolidinedione', '(RS)-5-{4-[2-(Methyl-2-pyridylamino)ethoxy]benzyl}-2,4-thiazolidinedion', '5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)-benzyl)thiazolidine-2,4-dione', '5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4dione', 'IDMB (1uM BRL49653, 1uM Dexamethasone, 0.5uM IBMX, 10ug/mL Insulin)', '(+/-)-5-[p-[2-(methyl-2-pyridylamino)ethoxy]benzyl]-2,4-thiazolidinedione', '2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]- (9CI)', '5-[[4-[2-(methyl-(2-pyridyl)amino)ethoxy]phenyl]methyl] thiazolidine-2,4-dione', '5-[[4-[2-(methyl-2-pyridinylamino) ethoxy]phenyl]methyl]-2,4-thiazolidinedione', '5-[[4-[2-(Methyl-2-pyridinylamino)e thoxy]phenyl]methyl]-2,4-thiazolidinedione', '5-[[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '5-[4-[2-(N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl] thiazolidine-2,4-dione', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino]ethoxy]phenyl methyl]thiazolidine-2,4-dione', 'ACT04332', 'STL350047', '155141-29-0', 'Rosiglitazone (maleate)', 'Rosiglitazone maleate', 'Rosiglitazone Maleate [USAN]', 'BRL-49653C', 'Rosiglitzazone maleate', '5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione maleate', 'BRL-49653-C', 'NSC-717764', 'DTXSID2023569', 'KX2339DP44', '2,4-Thiazolidinedione, 5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-, (2Z)-2-butenedioate (1:1)', 'Nyracta', 'Rosiglitazone XR', '(2Z)-but-2-enedioic acid; 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione', 'Venvia', 'CHEBI:8892', 'BRL 49653-C', '(Z)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '5-[[4-[2-[Methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione maleate', 'SMR000471612', 'Avandia (TN)', 'UNII-KX2339DP44', '5-[4-[2-(N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione maleate', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione maleate', 'Rosiglitazonemaleate', '2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-, (2Z)-2-butenedioate (1:1)', '(+-)-5-(p-(2-(Methyl-2-pyridylamino)ethoxy)benzyl)-2,4-thiazolidinedione maleate (1:1)', '5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione; but-2-enedioic acid', 'CHEMBL843', 'SCHEMBL19023', 'Rosiglitazone maleate- Bio-X', 'MLS001306472', 'MLS001401426', 'DTXCID703569', 'Rosiglitazone maleate (JAN/USP)', 'HMS2051B11', 'HMS2233I10', 'HMS3884H04', 'ROSIGLITAZONE MALEATE [MI]', 'ROSIGLITAZONE MALEATE [JAN]', 'Tox21_302367', 'AC-737', 'HB4140', 'MFCD03427306', 'NSC717764', 'ROSIGLITAZONE MALEATE [VANDF]', 's2505', 'ROSIGLITAZONE MALEATE [MART.]', 'AKOS015961534', 'ROSIGLITAZONE MALEATE [USP-RS]', 'ROSIGLITAZONE MALEATE [WHO-DD]', 'CCG-100943', 'CCG-208126', 'CS-1692', 'KS-5027', 'NC00193', 'NSC 717764', 'NCGC00255233-01', '5-{[4-({2-[methyl(pyridin-2-yl)amino]ethyl}oxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione (2Z)-but-2-enedioate', 'BR164376', 'HY-14600', 'ROSIGLITAZONE MALEATE [ORANGE BOOK]', 'CAS-155141-29-0', 'ROSIGLITAZONE MALEATE [USP MONOGRAPH]', 'SW197573-4', 'D00596', 'EN300-1692904', 'A809615', 'Q27888042', '2, 5-[[4-[2-(methyl-2-pyridinylamino) ethoxy]phenyl]methyl]-, (2Z)-2-butenedioate (1:1)', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino]ethoxy]phenyl methyl]thiazolidine-2,4-dione maleate', '5-{4-[2-(Methylpyridin-2-ylamino)ethoxy]benzyl}thiazolidine-2,4-dione maleate', '(+/-)-5-(P-(2-(METHYL-2-PYRIDYLAMINO)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE MALEATE (1:1)', '(Z)-but-2-enedioate;2-[4-[(2,4-dioxo-1,3-thiazolidin-3-ium-5-yl)methyl]phenoxy]ethyl-methyl-pyridin-2-ylazanium', '5-((4-(2-(N-METHYL-N-2-PYRIDYLAMINO)ETHOXY)PHENYL)METHYL)THIAZOLIDINE-2,4-DIONE MALEATE', 'rosiglitazone', 'Rosiglitazone (maleate)', '155141-29-0']	357.114712	1.5931699999999995	both	mcebio	pluskal_mce_1D3_L12_id
SPFYMRJSYKOXGV-UHFFFAOYSA-N	SPFYMRJSYKOXGV	CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1	CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1	Enrofloxacin	['Enrofloxacin', '93106-60-6', 'Baytril', 'Enrofloxacine', 'CFPQ', 'Enrofloxacino', 'Enrofloxacinum', 'BAY VP 2674', 'endrofloxicin', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'ERFX', 'Enrofloxacinum [Latin]', 'Enroxil', 'HSDB 6952', 'UNII-3DX3XEK1BN', '3DX3XEK1BN', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'MFCD00792463', 'Baytril (TN)', 'N-Ethylciprofloxacin', 'NSC-758616', 'BRN 5307824', 'Enrofloxacin for veterinary use', 'CCRIS 8214', 'DTXSID1045619', 'CHEBI:35720', '3-Quinolinecarboxylic acid, 1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-', 'MLS000069441', 'DTXCID9025619', 'Enrofloxacin [USAN:USP:INN:BAN]', '1,4-Dihydro-1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-3-quinolinecarboxylic acid', 'NSC 758616', 'BAY Vp 2674;PD160788', 'Enrofloxacinum (Latin)', 'NCGC00018143-04', 'CPD000059011', 'PD160788', 'SMR000059011', 'ENROFLOXACIN (MART.)', 'ENROFLOXACIN [MART.]', '3-Quinolinecarboxylic acid, 1,4-dihydro-1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-', 'ENROFLOXACIN (USP-RS)', 'ENROFLOXACIN [USP-RS]', 'Enrofloxacine [French]', 'Enrofloxacino [Spanish]', 'ENROFLOXACIN (USP IMPURITY)', 'ENROFLOXACIN [USP IMPURITY]', 'Enrofloxacin (USAN:USP:INN:BAN)', 'ENROFLOXACIN (USP MONOGRAPH)', 'ENROFLOXACIN [USP MONOGRAPH]', 'Enrofloxacin base', 'Bay-Vp-2674', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid', 'CAS-93106-60-6', 'Enrofloxacin [USAN:BAN:INN]', 'ENROFLOXACIN FOR VETERINARY USE (EP IMPURITY)', 'ENROFLOXACIN FOR VETERINARY USE (EP MONOGRAPH)', 'ENROFLOXACIN FOR VETERINARY USE [EP IMPURITY]', 'ENROFLOXACIN FOR VETERINARY USE [EP MONOGRAPH]', 'Quellaxcin', 'Enroflox', 'Enroquin', 'Enrosite', 'Tenotryl', 'Zobuxa', 'EnroMed', 'EnrositeFlavored', 'FluroxinFlavored', 'EnrofloxacinFlavored', 'Enroflox 100', 'EnroMed 100', 'Enroquin Antibacterial', 'SolutionKitsEnrofloxacin', 'Enroflox Chewable Tablets', 'Opera_ID_1106', 'Enrofloxacin (USP/INN)', 'ENROFLOXACIN [MI]', 'ENROFLOXACIN 100', 'Enrofloxacin (USAN/INN)', 'ENROFLOXACIN [INN]', 'Fluroxinfor Dogs 2.27%', 'ENROFLOXACIN [HSDB]', 'ENROFLOXACIN [USAN]', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-Fluoro-1,4-Dihydro-4-Oxo-3-Quinolonecarboxylic Acid', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid', 'Enrofloxacin Flavored Tablets', 'BAY-Vp2674', 'Baytril Soft Chewable Tablets', 'MLS001076496', 'MLS001424169', 'CHEMBL15511', 'SCHEMBL149150', 'SPECTRUM1503721', 'Baytril 100 Injectable Solution', 'ENROFLOXACIN [GREEN BOOK]', 'HMS2052O09', 'HMS2090E12', 'HMS2093I21', 'HMS2234M11', 'HMS3373P14', 'HMS3394O09', 'HMS3715B18', 'Pharmakon1600-01503721', 'BCP15457', 'HY-B0502', 'Enrofloxacin, >=98.0% (HPLC)', 'Tox21_110831', 'DL-384', 'Enroflox Injection for Dogs 2.27%', 'NSC758616', 's3059', 'AKOS005530685', 'BAY-Vp2674;PD160788', 'Tox21_110831_1', 'AC-7614', 'CCG-101102', 'DB11404', 'KS-5010', 'NC00352', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid', '1-cyclopropyl-7-(4-ethylpiperazinyl)-6-fluoro-4-oxohydroquinoline-3-carboxylic acid', 'Baytril Antibacterial Injectable Solution', 'NCGC00018143-01', 'NCGC00018143-02', 'NCGC00018143-03', 'NCGC00018143-05', 'NCGC00021632-03', 'SY052755', 'SBI-0206725.P001', 'E0786', 'Enrofloxacin 1000 microg/mL in Acetonitrile', 'FT-0625663', 'FT-0667862', 'NS00010889', 'Enrofloxacin Antibacterial Injectable Solution', 'D02473', 'F81544', 'AB00384269-16', 'AB00384269_17', 'AB00384269_18', 'Enrofloxacin, VETRANAL(TM), analytical standard', 'A844445', 'Q414413', 'SR-01000000045', 'SR-01000000045-3', 'BRD-K76534306-001-11-0', 'Enrofloxacin, European Pharmacopoeia (EP) Reference Standard', 'Enrofloxacin, United States Pharmacopeia (USP) Reference Standard', 'Baytril Antibacterial Tablets, Baytril Taste Tabs Antibacterial Tablets', '1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-3-quinolinecarboxylic acid', 'Enrofloxacin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Enrofloxacin, Pharmaceutical Secondary Standard; Certified Reference Material', '1,4-Dihydro-1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-3-quinolineca rboxyl acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-ethyl-1-piperazinyl)-3-quinoline-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-ethyl-1-piperazinyl)-3-quinolinecarboxylic acid', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3- quinolonecarboxylic acid', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3-quinolineca rboxyl acid', '1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, 9CI', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid', '1-CYCLOPROPYL-7-(4-ETHYLPIPERAZINO)-6-FLUORO-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID', 'Enrofloxacin-[d5]', 'ALBB-030792', 'BBL009982', 'STK711109', 'DB-057368', '93106-59-3', 'Enrofloxacin (monohydrochloride)', 'Enrofloxacin hydrochloride', '112732-17-9', 'Enrofloxacin HCl', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride', 'Enrofloxacin (hydrochloride)', 'BAY Vp 2674 (hydrochloride);PD160788 (hydrochloride)', '1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', '3-Quinolinecarboxylic acid,1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-,hydrochloride', 'EnrofloxacinHCl', 'SCHEMBL16784595', 'HY-B0502A', 'DTXSID20920877', 'MFCD01861684', 'AKOS015896571', 'AC-7615', 'CS-0009462', 'FT-0687706', 'Q-201058', '1-Cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid--hydrogen chloride (1/1)', 'Enrofloxacin', 'Enrofloxacin (monohydrochloride)', '93106-59-3']	359.16452	2.35175	missing	mcebio	pluskal_mce_1D3_L12_id
ZOAMBXDOGPRZLP-UHFFFAOYSA-N	ZOAMBXDOGPRZLP	NC(=O)Cc1c[nH]c2ccccc12	NC(=O)Cc1c[nH]c2ccccc12	indole-3-acetamide	['indole-3-acetamide', '879-37-8', '2-(1H-Indol-3-yl)acetamide', '3-Indoleacetamide', '1H-Indole-3-acetamide', 'Indoleacetamide', '3-Indolylacetamide', '(indol-3-yl)acetamide', '1H-Indol-3-ylacetamide', '2-(3-Indolyl)acetamide', 'MFCD00005641', '1-Indole-3-acetamide', 'NSC 1969', 'Indole--d5-3-acetaMide', 'O9SEW65XW3', 'Indole-3-acetamide (6CI,8CI)', 'NSC-1969', 'TSR', 'Auxin amide', '3-INDOLE ACETAMIDE', '(1H-indol-3-yl)acetamide', 'EINECS 212-904-4', '1H-indol-3-yl-acetamide', 'bmse000696', 'UNII-O9SEW65XW3', 'Indole-3-acetamide, 98%', 'Indole-3-acetamide (8CI)', 'Oprea1_704903', 'SCHEMBL40822', '879-06-1', '1H-Indole-3-ethanimidic acid', 'SCHEMBL8082815', '3-Indolylacetamide;NSC 1969', '2-(1H-indol-3-yl)-acetamide', 'CHEBI:16031', 'ZOAMBXDOGPRZLP-UHFFFAOYSA-', 'DTXSID60236686', 'NSC1969', '2-(1H-Indol-3-yl)acetamide #', 'HMS1740A02', 'HMS3604E11', 'BCP27037', 'AM1212', 'HB0341', 's5610', 'AKOS001129741', 'CCG-266389', 'CS-W017500', 'DB08652', 'FS-2701', 'HY-W016784', 'SB15031', 'AC-23418', 'SY014237', 'DB-011565', 'I0668', 'NS00039231', 'EN300-74842', 'A15869', 'C02693', 'I-0900', 'Q27097844', 'Z33546521', '99FEA035-A073-4863-9F14-923310E3BC45', 'InChI=1/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)', 'C10H10N2O', 'ACT07017', 'FT-0615869', 'IAM', 'indole-3-acetamide', 'Indole-3-acetamide', '879-37-8']	174.079313	0.7125699999999996	positive	mcebio	pluskal_mce_1D3_L12_id
GDFGTRDCCWFXTG-ZIFCJYIRSA-N	GDFGTRDCCWFXTG	CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(cccc3O)CC21	CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21	Quinagolide	"['Quinagolide', '87056-78-8', 'Norprolac', '(3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline', 'CV 205-502', ""rel-N,N-Diethyl-N'-[(3R,4aR,10aS)-1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo[g]quinolin-3-yl]sulfamide"", 'Norprolac;SDZ 205-502;CV 205-502', 'Quinagolide (INN/BAN)', 'SCHEMBL143485', 'CHEMBL290962', 'CHEBI:135627', ""(+-)-N,N-Diethyl-N'-((3R*,4aR*,10aS*)-1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo(g)quinolin-3-yl)sulfamide"", 'BDBM50225362', 'DB09097', 'NCGC00522534-01', 'NS00069177', 'D07217', 'EN300-18435304', 'Q4860568', '(3S,4aS,10aR)-3-[(diethylsulfamoyl)amino]-1-propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol', '140630-80-4', ""N,N-Diethyl-N'-[(1,2,3,4,4abeta,5,10,10aalpha-octahydro-6-hydroxy-1-propylbenzo[g]quinolin)-3beta-yl]sulfamide"", '94424-50-7', 'Quibagolide (hydrochloride)', 'Quinagolide hydrochloride', 'Quinagolide (hydrochloride)', 'CV205-502 hydrochloride', '94424-50-7 (HCl)', '( 3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline hydrochloride', 'Quinagolidehydrochloride', 'Norprolac (TN)', 'SCHEMBL677709', 'Quinagolide hydrochloride (BAN)', 'DTXSID20241478', 'HY-13736A', 'CS-5136', 'SDZ-205502', 'MS-27702', 'CV-205502', 'D08457', 'F85304', 'A844947', '(3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline hydrochloride;Quinagolide hydrochloride', '(3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride', 'Quinagolide', 'Quibagolide (hydrochloride)', '94424-50-7']"	395.224263	1.5642699999999996	positive	mcebio	pluskal_mce_1D3_L12_id
YEFOAORQXAOVJQ-UHFFFAOYSA-N	YEFOAORQXAOVJQ	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)(O)Cc1cc(OC)c(OC)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)(O)Cc1cc(OC)c(OC)c(OC)c1-2	Schisandrin	['Schisandrin', 'Schizandrin', '7432-28-2', 'Schizandrol A', 'Wuweizichun A', 'Wuweizi alcohol A', 'Schisandrol A', '3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol', 'Schisandrin,(S)', 'SCHEMBL2702845', 'CHEBI:80900', 'DTXSID20995843', 'MFCD00905761', 'AKOS015918158', '1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol', '1ST40206', 'AS-17718', 'DB-055861', 'C17064', 'Q-100805', '1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c]cycloocten-6-ol #', 'Dibenzo(a,c)cycloocten-6-ol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2 3,10,11,12-hexamethoxy-,stereoisomer', 'FT-0630370', 'Schisandrin', 'Schisandrin', '7432-28-2']	432.214803	0.627000000000002	positive	mcebio	pluskal_mce_1D3_L12_id
CKDDRHZIAZRDBW-UHFFFAOYSA-N	CKDDRHZIAZRDBW	CCCCCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCCCCC(=O)O	HENEICOSANOIC ACID	['HENEICOSANOIC ACID', 'Henicosanoic acid', '2363-71-5', 'n-Heneicosanoic acid', 'heneicosylic acid', 'Heneicosanic acid', 'NRY04FUK8H', 'C21:0', 'CHEBI:39248', 'Heneicosanoate', 'MFCD00002805', 'Heneicosanate', 'Henicosanoicacid', 'n-Heneicosanoate', 'n-heneicosylic acid', 'n-henicosanoic acid', 'EINECS 219-113-3', 'Henicosanoic acid #', 'UNII-NRY04FUK8H', 'SCHEMBL63618', 'CHEMBL1172909', 'DTXSID0021595', 'FA 21:0a', 'CAA36371', 'LMFA01010021', 'AKOS015893024', 'FA 21:0', 'Heneicosanoic acid, analytical standard', 'AS-56877', 'DB-046209', 'HY-121447', 'CS-0082055', 'H0010', 'NS00021068', 'T72126', 'A816817', 'Q911218', 'J-015173', 'BA927389-7F05-42E2-ADA5-59C0A171ABB2', '87K', 'FT-0634223', 'HENEICOSANOIC ACID', 'Heneicosanoic acid', '2363-71-5']	326.318481	7.502800000000008	missing	mcebio	pluskal_mce_1D3_L12_id
MOYGZHXDRJNJEP-UHFFFAOYSA-N	MOYGZHXDRJNJEP	CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1	CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1	Buclizine	['Buclizine', '82-95-1', 'Histabuticine', 'Histabutizine', 'Histabutyzine', 'Buclifen', 'Vibazine', 'Aphilan-R base', 'Buclizinum', 'Buclizina', 'Buclizinum [INN-Latin]', 'Buclizina [INN-Spanish]', 'Aphilan R', 'AH 2526', 'Vibazine hydrochloride', 'Buclizine (INN)', 'Buclizine, (+)-', 'Buclizine, (-)-', '1-(p-tert-Butylbenzyl)-4-(4-chloro-alpha-phenylbenzyl)piperazine', 'Histabutyzine hydrochloride', '1-(4-(tert-Butyl)benzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazine', 'Histabutyzine dihydrochloride', 'component of Softran', 'Buclizine, hydrochloride', 'component of Bucladin-S', 'CHEBI:3205', 'UFN4445AF2', 'Hitabutyzyne', '1178B2VD9B', '0C94V6X681', 'BUCLIZINE [INN]', 'Posdel', 'NSC25141', '1-(4-tert-Butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine', 'Buclizine [INN:BAN]', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine', 'Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[[4-(1,1-dimethylethyl)phenyl]methyl]-', '1-(4-Tert-butylbenzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazine', '1-(p-tert-Butylbenzyl)-4-(p-chloro-.alpha.-phenylbenzyl)piperazine', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, (+)-', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, (-)-', '163837-51-2', '163837-52-3', 'Buclina (TN)', 'UCB-4445', 'EINECS 201-448-1', 'BRN 0349567', 'UNII-0C94V6X681', 'Bucladin (Salt/Mix)', 'Longifene (Salt/Mix)', 'BUCLIZINE [MI]', 'BUCLIZINE [VANDF]', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine', 'BUCLIZINE [WHO-DD]', 'UNII-UFN4445AF2', 'SCHEMBL27855', '4-23-00-00082 (Beilstein Handbook Reference)', 'UCB-4445 (Salt/Mix)', 'UNII-1178B2VD9B', 'GTPL7134', 'CHEMBL1201271', 'DTXSID0022694', 'MOYGZHXDRJNJEP-UHFFFAOYSA-N', 'HY-A0128', 'MFCD00242701', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenyl-methyl]piperazine', 'AKOS015962163', 'PIPERAZINE, 1-(p-tert-BUTYLBENZYL)-4-(p-CHLORO-alpha-PHENYLBENZYL)-', 'DB00354', '1-[(4-chlorophenyl)(phenyl)methyl]-4-{[4-(1,1-dimethylethyl)phenyl]methyl}piperazine', 'NCGC00386387-01', 'NCGC00386387-02', 'NCGC00386387-03', 'AC-15954', 'BS-49162', 'NCI60_002006', 'CS-0017445', 'NS00008151', 'C07777', 'D07547', 'F15132', 'EN300-7414506', 'L000971', 'Q4859329', '1-(4-tert-Butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine #', 'Piperazine, 1-(p-tert-butylbenzyl)-4-(p-chloro-.alpha.-phenylbenzyl)-', 'Buclodin', '129-74-8', 'Buclizine (dihydrochloride)', 'Buclizine dihydrochloride', 'Buclizine hydrochloride', 'Longifene', 'Buclizine HCl', 'Buclina', 'Softran', '1-(4-(tert-Butyl)benzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazine dihydrochloride', 'BUCLIZINE, DIHYDROCHLORIDE', 'Bucladin-S', 'Aphilan', 'UCB 4445', 'Bucladin', 'Buclizine hydrochloride [USAN]', 'EOP5593FPH', 'V4OCE982YU', '58FQD093NU', 'Buclizine hydrochloride, (+)-', 'Buclizine hydrochloride, (-)-', 'DTXSID5045091', 'CHEBI:61193', '1-(p-Chlorobenzhydryl)-4-(p-t-butylbenzyl)diethylenediamine dihydrochloride', '1-(p-tert-Butylbenzyl)-4-(p-chloro-alpha-phenylbenzyl)piperazine dihydrochloride', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, dihydrochloride', 'Postafeno', 'A 7668', 'Bucladin S', 'NSC-25141', '1-(4-(tert-Butyl)benzyl)-4-((4-chlorophenyl)-(phenyl)methyl)piperazine dihydrochloride', 'Buclizine hydrochloride (USAN)', '1-(p-tert-Butylbenzyl)-4-(p-chlorodiphenylmethyl)piperazine dihydrochloride', 'buclizine 2HCl', '163837-35-2', '163837-36-3', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, dihydrochloride, (+)-', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, dihydrochloride, (-)-', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, hydrochloride (1:2)', 'Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[[4-(1,1-dimethylethyl)phenyl]methyl]-, dihydrochloride', 'EINECS 204-962-4', 'NSC 25141', 'UNII-58FQD093NU', 'Vibazine (TN)', '1-(p-tert-Butylbenzyl)-4-(p-chloro-.alpha.-phenylbenzyl)piperazine dihydrochloride', '1-p-Chlorobenzhydryl-4-p-(t)-butylbenzylpiperazine dihydrochloride', 'UNII-EOP5593FPH', 'UNII-V4OCE982YU', 'SCHEMBL123751', 'C28H35Cl3N2', 'CHEMBL2360580', 'DTXCID3025091', 'Perlapine, >=98% (HPLC)', 'HY-A0128A', 'BCP22428', 'Tox21_110023', 'MFCD00242700', 's4140', 'BUCLIZINE DIHYDROCHLORIDE [MI]', '5-Isopropyl-2-methoxyphenylboronicacid', 'AKOS016004771', 'BCP9000459', 'BUCLIZINE HYDROCHLORIDE [MART.]', 'BUCLIZINE HYDROCHLORIDE [VANDF]', 'KS-1250', 'BUCLIZINE HYDROCHLORIDE [WHO-DD]', 'Piperazine, 1-(p-tert-butylbenzyl)-4-(p-chloro-alpha-phenylbenzyl)-, dihydrochloride', 'NCGC00013315-01', 'AC-32891', 'CAS-129-74-8', 'BCP0726000050', 'Buclizine dihydrochloride, >=98% (HPLC)', 'BUCLIZINE HYDROCHLORIDE [ORANGE BOOK]', 'CS-0019690', 'FT-0663892', 'D02089', 'EN300-7418198', 'J-005711', 'Q27130875', '(rs)-1-(4-t-butylbenzyl)-4-(4-chlorobenzhydryl) piperazine dihydrochloride', '1-(4-(tert-Butyl)benzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazinedihydrochloride', '1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride', '1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium dichloride', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride', '7139-55-1', 'Buclizine', 'Buclizine (dihydrochloride)', '129-74-8']	432.233227	6.325860000000008	positive	mcebio	pluskal_mce_1D3_L12_id
RODXRVNMMDRFIK-UHFFFAOYSA-N	RODXRVNMMDRFIK	COc1c(O)cc2oc(=O)ccc2c1	COc1c(O)cc2oc(=O)ccc2c1	scopoletin	['scopoletin', '92-61-5', 'Gelseminic acid', '7-Hydroxy-6-methoxy-2H-chromen-2-one', '6-Methylesculetin', 'Chrysatropic acid', 'Murrayetin', 'Scopoletine', 'Scopoletol', '7-Hydroxy-6-methoxycoumarin', 'Escopoletin', '6-O-Methylesculetin', '2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-', '6-Methoxy-7-hydroxycoumarin', '7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one', '6-Methoxyumbelliferone', 'Esculetin 6-methyl ether', 'beta-Methylesculetin', '7-hydroxy-6-methoxychromen-2-one', 'Esculetin-6-methyl ether', 'Buxuletin', '.beta.-Methylesculetin', 'Chrysotropic Acid', 'Acid, Gelseminic', 'Acid, Chrysotropic', 'COUMARIN, 7-HYDROXY-6-METHOXY-', '7-Hydroxy-5-methoxycoumarin', 'CCRIS 3592', 'NSC 405647', 'KLF1HS0SXJ', 'UNII-KLF1HS0SXJ', 'Baogongteng B', 'EINECS 202-171-9', 'NSC-405647', 'BRN 0156296', 'COPOLETIN', 'CHEBI:17488', '7-hydroxy-6-methoxy-chromen-2-one', 'MFCD00006872', 'NSC405647', 'CHEMBL71851', 'DTXSID0075368', 'Gelseminic acid;Chrysatropic acid', '5-18-03-00203 (Beilstein Handbook Reference)', 'TNP00096', 'SCOPOLETIN (USP-RS)', 'SCOPOLETIN [USP-RS]', 'SMR000112541', 'SR-01000841273', 'Scopoletin?', 'b-Methylaesculetin', '|A-Methylaesculetin', 'beta -methylesculetin', 'Scopoletin, >=99%', 'SCOPOLETIN [MI]', 'Prestwick0_000962', 'Prestwick1_000962', 'Prestwick2_000962', 'Prestwick3_000962', 'Spectrum2_001207', 'Spectrum3_001532', 'Spectrum4_001054', 'Spectrum5_000654', 'Aesculetin 6-methyl ether', 'BIDD:PXR0125', 'BSPBio_000963', 'BSPBio_002944', 'KBioGR_001348', '7-hydroxy-6-methoxy-coumarin', 'MLS002154074', 'MLS002472878', 'DivK1c_000720', 'SCHEMBL147702', 'SPECTRUM1502242', '7-hydroxy 6-methoxy coumarine', 'SPBio_000994', 'SPBio_002884', 'Scopoletin, analytical standard', 'BPBio1_001061', 'MEGxp0_001192', 'DTXCID5048766', 'ACon1_000143', 'HMS502D22', 'KBio1_000720', 'KBio3_002444', 'NINDS_000720', 'HMS1571A05', 'HMS1921N16', 'HMS2098A05', 'HMS2268G04', 'HMS3885K10', 'BCP13342', 'HY-N0342', '6-methoxy-7-oxidanyl-chromen-2-one', 'BDBM50156693', 'CCG-39140', 's3881', 'STL570289', 'TD8126', 'AKOS000277133', 'CS-5791', 'CAS-92-61-5', 'IDI1_000720', '7-hydroxy-6-methoxy-1-benzopyran-2-one', 'NCGC00016349-01', 'NCGC00016349-02', 'NCGC00016349-03', 'NCGC00016349-04', 'NCGC00016349-05', 'NCGC00016349-06', 'NCGC00016349-07', 'NCGC00016349-08', 'NCGC00094973-01', 'NCGC00094973-02', 'NCGC00094973-03', '1ST40126', 'AC-34125', 'AS-65759', 'NCI60_003834', '7-Hydroxy-6-methoxy-2H-chromen-2-one #', 'DB-050232', 'AB00443525', 'NS00007731', 'S0367', 'C01752', 'S-2000', 'A844290', 'SCOPOLETIN (CONSTITUENT OF STINGING NETTLE)', 'Q2472366', 'SR-01000841273-3', 'SR-01000841273-4', 'BRD-K96163925-001-06-5', 'BRD-K96163925-001-09-9', '2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI)', '0B4B9FAA-686D-4977-AA08-65F8E4F1977C', 'SCOPOLETIN (CONSTITUENT OF STINGING NETTLE) [DSC]', 'Scopoletin, United States Pharmacopeia (USP) Reference Standard', 'Scopoletin;6-Methoxyumbelliferone;  7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one', 'Scopoletin7-Hydroxy-6-methoxy-2H-chromen-2-one; 6-Methylesculetin; Chrysatropic acid', 'T83', 'ALBB-023369', 'FT-0631451', 'scopoletin', 'Scopoletin', '92-61-5']	192.042259	1.05385	missing	mcebio	pluskal_mce_1D3_L12_id
HHQJBWYXBWOFJY-YLXTXNMFSA-N	HHQJBWYXBWOFJY	CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1C2	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@]6(C)C[C@H](OC6=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Wilforlide A	['Wilforlide A', '84104-71-2', 'JW7QMP68BC', 'regelide', 'Abruslactone A', 'Regelide;Abruslactone A', '(2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,13,13a,13b,14,15b-octadecahydro-2,5-methanochryseno[2,1-c]oxepin-3(2H)-one', 'Wilforlide-A', '3-epiabruslactone A', 'UNII-JW7QMP68BC', '(-)-ABRUSLACTONE A', 'CHEMBL484424', 'SCHEMBL2400908', 'DTXSID601004388', '(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one', 'HY-N0476', 'MFCD00272168', 's6428', 'AKOS025311465', 'CS-3763', '1ST157375', 'W0011', '3-Hydroxy-22,29-epoxyolean-12-en-29-one', 'Q-100849', 'Olean-12-en-29-oic acid, 3,22-dihydroxy-, gamma-lactone, (3beta,20alpha,22alpha)-', '(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-HYDROXY-2,5,6,10,10,14,21-HEPTAMETHYL-23-OXAHEXACYCLO[19.2.1.0(2),(1)?.0?,(1)?.0?,(1)?.0?,(1)?]TETRACOS-17-EN-22-ONE', 'OLEAN-12-EN-29-OIC ACID, 3,22-DIHYDROXY-, .GAMMA.-LACTONE, (3.BETA.,20.ALPHA.,22.ALPHA.)-', 'Wilforlide A', 'Wilforlide A', '84104-71-2']	454.344695	6.684300000000008	missing	mcebio	pluskal_mce_1D3_L13_id
CLEXYFLHGFJONT-DNMILWOZSA-N	CLEXYFLHGFJONT	CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C	CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C	JERVINE	"['JERVINE', '469-59-0', 'Iervin', '11-Ketocyclopamine', 'Jerwiny [Polish]', 'CHEBI:6088', 'CHEMBL186779', ""(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one"", '19V3ECX465', 'NSC-7520', 'NSC23898', 'MFCD01684066', 'NSC-23898', 'HSDB 3502', 'Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3-beta,23-beta)-', 'NSC7520', 'Jerwiny', 'Jervin-11-one', 'C27H39NO3', 'NSC 7520', 'EINECS 207-417-9', 'BRN 0059109', 'jervin', 'UNII-19V3ECX465', 'Veratraman-11-one,23-epoxy-3-hydroxy-, (3.beta.,23.beta.)-', 'Jervine?', 'WLN: L D6 B566 CV FX DU LUTJ A1 E1 OQ F-& CT56 BOX FMTJ D1 H1', ""Spiro[9H-benzo[a]fluorene-9,2-b]-pyridin]-11(1H)-one,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-"", 'JervineJerwiny [Polish]', 'JERVINE [HSDB]', 'Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3beta,23beta)-', 'JERVINE [MI]', '17,23beta-Epoxy-3beta-hydroxyveratraman-11-one', 'SCHEMBL61568', '4-27-00-03590 (Beilstein Handbook Reference)', ""Spiro(9H-benzo(a)fluorene-9,2'(3'H)-furo(3,2-b)-pyridin)-11(1H)-one, 2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy-3',6',10, 11B-tetramethyl-"", 'Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3.beta.,23.beta.)-', 'DTXSID70895026', ""(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one"", 'EX-A4773', 'HY-N0836', 'BDBM50170645', 'HB3083', 'Jervine, >=98% (HPLC), powder', 's4747', 'AKOS025405251', 'CCG-208226', '1ST20550', 'AC-33966', 'BS-17082', ""Spiro(9H-benzo(a)fluorene-9,2'(3'H)-furo(3,2-b)-pyridin)-11(1H)-one, 2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy- 3',6',10,11b-tetramethyl-"", '17,23-Epoxy-3-hydroxyveratraman-11-one', 'J0009', 'NS00009537', 'Q3278036', '(3beta, 23beta)-17,23-Epoxy-3-hydroxyveratraman-11-one', '(3beta,23beta)-17,23-Epoxy-3-hydroxyveratraman-11-one', ""(2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,1 1bR)-2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexad ecahydro-3-hydroxy-3',6',10,11b-tetramethyl-Spiro[9H -benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1 H)-one"", ""(3S,3'R,3'AS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-Hydroxy-3',6',10,11b-tetramethyl-spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexah"", ""5''-hydroxy-2'',3,6,15''-tetramethyl-(1''S,2''R,2''R,3R,3aS,5''S,6S,7aR,10''S,11''S)-spiro[perhydrofuro[3,2-b]pyridine-2,14''-tetracyclo[8.7.0.02,7.011,16]heptadeca-7'',15''-diene]-17''-one"", ""SPIRO(9H-BENZO(A)FLUORENE-9,2'(3'H)-FURO(3,2-B)PYRIDIN)-11(1H)-ONE, 2,3,3'A,4,4',5',6,6',6A,6B,7,7',7'A,8,11A,11B-HEXADECAHYDRO-3-HYDROXY-3',6',10,11B-TETRAMETHYL-, (2'R,3S,3'R,3'AS,6'S,6AS,6BS,7'AR,11AS,11BR)-"", ""(2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1H)-one"", 'JERVINE', 'Jervine', '469-59-0']"	425.292994	4.180900000000003	positive	mcebio	pluskal_mce_1D3_L13_id
SBMXTMAIKRQSQE-UHFFFAOYSA-N	SBMXTMAIKRQSQE	COc1c(O)c2c3c(c4c(OC)cc(=O)c5c(O)c(OC)c6C(C(C)=O)=C(C)Cc1c3c6c54)c(OC)cc2=O	COc1c(O)c2c3c(c4c(OC)cc(=O)c5c(O)c(OC)c6C(C(C)=O)=C(C)Cc1c3c6c54)c(OC)cc2=O	hypocrellin b	['hypocrellin b', 'Hypocrellin C', '123940-54-5', '149457-83-0', '12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione', 'Shiraiachrome C', '1H-Cyclohepta[ghi]perylene-6,11-dione,3-acetyl-5,12-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-', '12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.0(2),(1)(1).0(3),?.0?,(2)(2).0(1)?,(2)(3)]tricosa-1,3,5,8,10,12,15,17,20,22-decaene-7,19-dione', 'CHEMBL2029624', 'CHEMBL4793204', 'SCHEMBL13121633', 'SCHEMBL14302232', 'APTUSGMALOMQQL-UHFFFAOYSA-N', 'CHEBI:198502', 'C30H24O9', 'HY-N1453', 'HY-N6081', 'YEA94054', 'MFCD00467741', 'AKOS037514883', 'AKOS040760459', 'FS-7755', 'CS-0016899', 'CS-0032509', '(E)-13-acetyl-3,8-dihydroxy-1,5,6,10-tetramethoxy-12-methyl-2H-cyclohepta[ghi]perylene-2,9(11H)-dione', '13-Acetyl-3,8-dihydroxy-1,5,6,10-tetramethoxy-12-methyl-2H-cyclohepta[ghi]perylene-2,9(11H)-dione', 'hypocrellin b', 'Hypocrellin B', '123940-54-5']	528.142032	1.4618199999999997	positive	mcebio	pluskal_mce_1D3_L13_id
YTHKMAIVPFVDNU-GPTWTFMPSA-N	YTHKMAIVPFVDNU	C=C1CCC2C(C)(COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)CCC2(C)C1C=CC1=CCOC1=O	C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	Dehydroandrographolide succinate	['Dehydroandrographolide succinate', '786593-06-4', 'DEHYDROANDROGRAPHOLIDESUCCINATE', '14-Deoxy-11,12-didehydroandrographolide bis(hemisuccinate)', '0X50BP49M1', '4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid', 'Butanedioic acid, 1-(((1R,2R,4aR,5R,8aS)-2-(3-carboxy-1-oxopropoxy)-5-((1E)-2-(2,5-dihydro-2-oxo-3-furanyl)ethenyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenyl)methyl) ester', '4-(((1R,2R,4aR,5R,8aS)-2-((3-Carboxypropanoyl)oxy)-1,4a-dimethyl-6-methylene-5-((E)-2-(2-oxo-2,5-dihydrofuran-3-yl)vinyl)decahydronaphthalen-1-yl)methoxy)-4-oxobutanoic acid', 'UNII-0X50BP49M1', 'CHEMBL3040746', 'SCHEMBL14958695', 'DTXSID901026359', 'HY-N0677', 'MFCD10566633', 's9224', 'AKOS037515374', 'CCG-269928', 'AC-34800', 'BS-45359', 'CS-0009708', '14-DEOXY-11,12-DEHYDROANDROGRAPHOLIDE SUCCINATE', '76958-99-1', 'Kalii Dehydrographolidi Succinas', 'Ddhads', 'Dehydroandrographolide Succinate Potasium Salt', 'potassium;4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoate', 'Potassium dehydroandrographolide succinate', 'KaliiDehydrographolidiSuccinas', 'HY-N0677A', 'BDA95899', 'CCG-270096', 'CS-0022561', 'Butanedioic acid, mono((2-(3-carboxy-1-oxopropoxy)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethenyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenyl)methyl) ester, monopotassium salt, (1R-(1alpha,2alpha,4aalpha,5alpha(E),8abeta))-', 'Potassium 4-(((1R,2R,4aR,5R,8aS)-2-((3-carboxypropanoyl)oxy)-1,4a-dimethyl-6-methylene-5-((E)-2-(2-oxo-2,5-dihydrofuran-3-yl)vinyl)decahydronaphthalen-1-yl)methoxy)-4-oxobutanoate', 'Dehydroandrographolide succinate', 'Kalii Dehydrographolidi Succinas', '76958-99-1']	532.230847	3.5992000000000024	missing	mcebio	pluskal_mce_1D3_L13_id
UKMSUNONTOPOIO-UHFFFAOYSA-N	UKMSUNONTOPOIO	CCCCCCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCCCCCC(=O)O	Docosanoic acid	['Docosanoic acid', 'Behenic acid', '112-85-6', '1-Docosanoic acid', 'N-DOCOSANOIC ACID', 'Hydrofol Acid 560', 'Hydrofol 2022-55', 'Glycon B-70', 'Docosoic acid', 'Hystrene 5522', 'Hystrene 9022', 'Glycon B 70', 'Prifrac 2989', 'Behensaeure', 'Docosansaeure', 'Dokosansaeure', 'Docosanic acid', 'CHEBI:28941', 'HSDB 5578', 'Edenor C 22-85R', 'EINECS 204-010-8', 'NSC 32364', 'UNII-H390488X0A', 'CRODACID B', 'ORISTAR BA', 'AI3-52709', 'C22:0', 'NSC-32364', 'H390488X0A', 'Docosanoic-12,12,13,13-d4 Acid', 'EXL 5', 'PRIFRAC 2987', 'NAA 22S', '1219804-98-4', 'NAA 222S', 'DTXSID3026930', 'Docosanoic acid (Chunks or pellets or flakes)', 'EC 204-010-8', 'NSC32364', 'MFCD00002807', 'FA 22:0', 'B 95', 'CH3-(CH2)20-COOH', 'CH3-[CH2]20-COOH', 'n-Docosanoate', '1-Docosanoate', 'docosanoyl alcohol', 'fatty acid 22:0', 'Behenic acid, 99%', 'Prifac 2987', 'Behenic Acid, Technical', 'Docosanoic acid, ?99%', 'BEHENIC ACID [MI]', 'SCHEMBL6579', 'BEHENIC ACID [INCI]', 'EXL-5', 'Behenic acid; Docosanoic acid', 'DOCOSANOIC ACID [HSDB]', 'DTXCID306930', 'CHEMBL1173474', 'AGP-103', 'Behenic acid, analytical standard', 'BBL025601', 'BDBM50488776', 'LMFA01010022', 's5381', 'STL146320', 'AKOS005720830', 'CCG-267927', 'CS-W013765', 'HY-W013049', 'NCGC00475914-02', 'AS-54401', 'B-95', 'B1248', 'B1747', 'D0963', 'NS00005465', 'C08281', 'P50011', 'A854667', 'Q422590', 'W-108636', 'BEHENIC ACID (CONSTITUENT OF BORAGE SEED OIL)', 'E2AAC59F-4B8D-460C-9C6E-E4E82C905122', '08O', 'DOCOSANOIC-7,7,8,8-D4 ACID', 'DOCOSANOIC-22,22,22-D3 ACID', '1193721-65-1', '1193721-67-3', 'Behenic Acid 85%', 'FT-0745232', 'Docosanoic acid', 'Docosanoic acid', '112-85-6']	340.334131	7.892900000000008	missing	mcebio	pluskal_mce_1D3_L13_id
UCRHFBCYFMIWHC-UHFFFAOYSA-N	UCRHFBCYFMIWHC	Clc1cc2nccc(N3CCN(CCCN4CCN(c5c6ccc(Cl)cc6ncc5)CC4)CC3)c2cc1	Clc1cc2nccc(N3CCN(CCCN4CCN(c5c6ccc(Cl)cc6ncc5)CC4)CC3)c2cc1	piperaquine	"['piperaquine', '4085-31-8', 'Piperaquine phosphate', 'Piperaquinoline', '1,3-Bis(4-(7-chloroquinolin-4-yl)piperazin-1-yl)propane', 'Piperaquine-d6', '7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline', ""4,4'-(propane-1,3-diyldipiperazine-4,1-diyl)bis(7-chloroquinoline)"", ""Quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro-"", 'A0HV2Q956Y', ""Quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis(7-chloro-"", ""Quinoline, 4,4'-(trimethylenedi-4,1-piperazinediyl)bis(7-chloro-"", '1,3-bis[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propane', '1261394-71-1', 'BRN 0905079', 'UNII-A0HV2Q956Y', '7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinoline', 'piperaquine-phosphate', 'PIPERAQUINE [WHO-DD]', '5-23-03-00072 (Beilstein Handbook Reference)', 'SCHEMBL131649', 'CHEMBL303933', 'CHEBI:91231', 'GTPL10025', 'DTXSID00193825', 'BCP09615', 'HY-B1896', 'BDBM50519563', 'AKOS015896173', 'DB13941', 'SB19150', 'NCGC00344515-02', 'CS-0013957', 'FT-0650576', 'NS00002457', 'A825322', 'Q7197338', '1,3-bis[4-(7-chloroquinoline-4-yl)piperazin-1-yl]propane', ""4,4'-(1,3-Propanediydi-4,1-piper-azinediyl)bis[7-chloroquinoline]"", '4,4-(1,3-Propanediyldi-4,1-piperazinediyl)bis(7-chloroquinoline)phosphate', '7-chloro-4-[4-[3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline', '7-chloro-4-[4-[3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;1,3-Bis[4-(7-chloro-4-quinolinyl)-1-piperazinyl]propane tetraphosphate tetrahydrate', 'Piperaquine-[d6]', '915967-82-7', 'Piperaquine (tetraphosphate tetrahydrate)', 'Piperaquine tetraphosphate tetrahydrate', 'Piperaquine phosphate hydrate', 'Piperaquine tetraphosphate hydrate', '1,3-Bis(4-(7-chloroquinolin-4-yl)piperazin-1-yl)propane tetrakis(phosphate) tetrahydrate', '854D7K8LXB', '7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;phosphoric acid;tetrahydrate', ""Quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis(7-chloro-, phosphate, hydrate (1:4:4)"", 'UNII-854D7K8LXB', 'Piperaquine Phosphate,(S)', 'piperaquine phosphate tetrahydrate', 'DTXSID60238640', 'HMS3260P11', 'Tox21_500235', 'MFCD11870901', 'PIPERAQUINE PHOSPHATE [MART.]', 'PIPERAQUINE PHOSPHATE [WHO-DD]', 'Pireraquine tetraphosphate tetrahydrate', 'NCGC00260920-01', 'AS-13305', 'PIPERAQUINE TETRAPHOSPHATE [EMA EPAR]', 'E79008', 'EURARTESIM COMPONENT PIPERAQUINE TETRAPHOSPHATE', 'Q27269589', 'Piperaquine tetraphosphate tetrahydrate, >=98% (HPLC)', 'piperaquine', 'Piperaquine (tetraphosphate tetrahydrate)', '915967-82-7']"	534.20655	3.806040000000003	missing	mcebio	pluskal_mce_1D3_L13_id
WSPOMRSOLSGNFJ-AUWJEWJLSA-N	WSPOMRSOLSGNFJ	CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2	CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2	chlorprothixene	['chlorprothixene', '113-59-7', 'Taractan', 'Chlorprothixen', 'Truxal', 'Clorprotixeno', 'Iaractan', 'Rentovet', 'Traquilan', 'Trictal', 'Vetacalm', 'Paxyl', 'Truxil', 'Chlorprothixenum', 'Chlorprotixen', 'Chlothixen', 'Chlorprotixene', 'Clorprotisene', 'Truxaletten', '(Z)-chlorprothixene', 'Tactaran', 'Tardan', 'N-714', 'Tarasan', 'Ro 4-0403', 'MK 184', 'N 714C', 'Ro-4-0403', 'cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene', '(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene', 'UNII-9S7OD60EWP', 'N 714', '9S7OD60EWP', 'Chlorprotixine', 'NSC-18720', 'Clorprotixeno [INN-Spanish]', 'Chlorprothixenum [INN-Latin]', 'Chloroprothixene', 'CHEBI:50931', 'HSDB 2808', '(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', '(Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'cis-Chlorprothixene', 'EINECS 204-032-8', 'alpha-Chlorprothixene', 'NSC 18720', 'Ro-40403', 'CHEMBL908', 'N-714RO 4-0403', 'DTXSID4022810', '(Z)-2-Chloro-N,N-dimethylthioxanthene-delta(sup 9,gamma)-propylamine', '{3-[(9Z)-2-CHLORO-9H-THIOXANTHEN-9-YLIDENE]PROPYL}DIMETHYLAMINE', 'NSC18720', 'Chlorprothixene [USAN:USP:INN:BAN:JAN]', 'Clorprotixeno (INN-Spanish)', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (Z)-', 'Chlorprothixenum (INN-Latin)', 'CHLORPROTHIXENE (MART.)', 'CHLORPROTHIXENE [MART.]', 'Clorprotisene [DCIT]', 'Cloxan', 'Thioxanthene-delta9,gamma-propylamine, 2-chloro-N,N-dimethyl-, (Z)-', 'Thioxanthene-delta(sup 9),gamma-propylamine, 2-chloro-N,N-dimethyl-, (Z)-', '.alpha.-Chlorprothixene', 'Taractan (TN)', 'Chlorprothixene (USAN:USP:INN:BAN:JAN)', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'CHEBI:3651', 'DTXCID102810', 'clorprotixene', '[3-(2-CHLORO-9H-THIOXANTHEN-9-YLIDENE)PROPYL]DIMETHYLAMINE', '3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine', '3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'Chlorprothixene (JAN/USAN/INN)', 'Chlorprothixene,(S)', 'NSC56379', 'Prestwick2_000348', 'CHLORPROTHIXENE [MI]', 'SCHEMBL94235', 'SCHEMBL94236', 'CHLORPROTHIXENE [INN]', 'CHLORPROTHIXENE [JAN]', '(Z)-3-(2-Chlorothioxanthen-9-ylidene)-NN-dimethylpropylamine', 'MLS000768404', 'CHLORPROTHIXENE [HSDB]', 'CHLORPROTHIXENE [USAN]', 'CHLORPROTHIXENE [VANDF]', '2-Chloro-9-[3-(dimethylamino)propylidene]thioxanthene', 'CHLORPROTHIXENE [WHO-DD]', 'GTPL11976', '2-Chloro-N, .gamma.-propylamine', 'WSPOMRSOLSGNFJ-AUWJEWJLSA-N', '2-Chloro-9-[.omega.-(dimethylamino)propylidene]thioxanthene', 'HMS2788N19', 'HMS3884C10', '{3-[2-Chloro-thioxanthen-(9Z)-ylidene]-propyl}-dimethyl-amine', '1-Propanamine,N-dimethyl-, (Z)-', 'HY-B0274', 'BDBM50240514', 'CCG-36988', 'CHLORPROTHIXENE [ORANGE BOOK]', 'MFCD00869180', 'PDSP1_001124', 'PDSP2_001108', 's1771', '(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (3Z)-', 'AKOS005065593', 'DB01239', 'KS-5102', 'NCGC00166133-01', 'SMR000431796', '(Z)-2-Chloro-N,(sup.gamma.)-propylamine', 'C3505', 'NS00010434', 'Chlorprothixene 100 microg/mL in Acetonitrile', 'C07953', 'D00790', 'EN300-119498', 'WLN: T C666 BS IYJ FG IU3N1 & 1', 'EN300-1273049', 'J-002997', 'BRD-K36207157-001-09-6', 'BRD-K81091703-003-01-0', 'Q63395672', 'Thioxanthene-.delta.(sup 9), 2-chloro-N,N-dimethyl-', '(Z)-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene', 'Thioxanthene-.DELTA.9, 2-chloro-N,N-dimethyl-, (Z)-', 'Z2315576239', '(alpha-2-chloro-9-omega-dimethylamino-propylamine)thioxanthene', '2-CHLORO-9-(3-(DIMETHYLAMINO)PROPYLIDENE)-THIOXANTHENE', '2-CHLORO-9-(OMEGA-DI-METHYLAMINOPROPYLIDENE)THIOXANTHENE', '(.alpha.-2-Chloro-9-.omega.-dimethylamino-propylamine)thioxanthene', '2-CHLORO-N,N-DIMETHYL-3-THIOXANTHEN-9-YLIDENEPROPYLAMINE', 'ALPHA-2-CHLORO-10-(3-DIMETHYLAMINOPROPYLIDENE)-THIAXANTHENE', 'TRANS-2-CHLORO-9-(3-DIMETHYLAMINOPROPYLIDENE)THIAXANTHENE', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine', '2-CHLORO-N,N-DIMETHYLTHIOXANTHENE-DELTA(SUP 9), GAMMA-PROPYLAMINE', '(Z)-2-CHLORO-N,N-DIMETHYLTHIOXANTHENE-.DELTA.(SUP 9,.GAMMA.)-PROPYLAMINE', 'THIOXANTHENE-DELTA(9,GAMMA)-PROPYLAMINE, 2-CHLORO-N,N-DIMETHYL-, (Z)-', 'THIOXANTHENE-DELTA(SUP 9), GAMMA-PROPYLAMINE, 2-CHLORO-N,N-DIMETHYL-', 'STK545163', '6469-93-8', 'Chlorprothixene (hydrochloride)', 'Chlorprothixene hydrochloride', 'Minithixen', 'Truxal hydrochloride', 'Chlorprothixene HCl', 'NSC 56379', 'NSC 78193', 'NSC 169899', '268KCR965N', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride', '2461-06-5', 'cis-Chlorprothixene hydrochloride', '2-CHLORO-9-(3-DIMETHYLAMINOPROPYLIDENE)THIOXANTHENE', '2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene hydrochloride', 'Chlorprothixene hydrochloride (JAN)', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-,hydrochloride, (3Z)-', 'CHLORPROTHIXENE HYDROCHLORIDE [JAN]', 'cis-2-Chloro-9-(3-(dimethylamino)propylidene)thioxanthene, hydrochloride', 'trans-N714', '(Z)-Chlorprothixene hydrochloride', 'EINECS 229-289-3', 'UNII-268KCR965N', 'trans-2-Chloro-9-(3-(dimethylamino)propylidene)thioxanthene, hydrochloride', '(E)-Chlorprothixene hydrochloride', 'trans-Chlorprothixene hydrochloride', 'Prestwick_754', 'NSC 56378', 'NSC 64084', 'NSC 78192', 'Minithixen hydrochloride', '(Z)-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene hydrochloride', 'Thioxanthene, 2-chloro-9-(3-(dimethylamino)propylidene)-, hydrochloride, (Z)-', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (Z)-', 'MLS001076082', 'SCHEMBL455758', 'SCHEMBL455759', 'CHEMBL1256658', 'HY-B0274A', 'DTXSID701017267', 'HMS1569E17', '1229-38-5', '(E)-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene hydrochloride', 's5399', 'AKOS024374911', 'CCG-268050', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (E)-', 'Thioxanthene, 2-chloro-9-(3-(dimethylamino)propylidene)-, hydrochloride, (E)-', 'Thioxanthene-delta9,gamma-propylamine, 2-chloro-N,N-dimethyl-, hydrochloride, (E)-', 'Thioxanthene-delta9,gamma-propylamine, 2-chloro-N,N-dimethyl-, hydrochloride, (Z)-', 'AS-75712', 'CHLORPROTHIXENE HYDROCHLORIDE [MI]', 'SMR000653468', '(E/Z)-Chlorprothixene-[d6] Hydrochloride', 'CHLORPROTHIXENE HYDROCHLORIDE [MART.]', 'CS-0030757', 'CHLORPROTHIXENE HYDROCHLORIDE [WHO-DD]', 'D02162', 'CHLORPROTHIXENE HYDROCHLORIDE [EP IMPURITY]', 'CHLORPROTHIXENE HYDROCHLORIDE [EP MONOGRAPH]', 'Q27254072', 'Chlorprothixene hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-Propanamine, 3-(2-chloro-9h-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride (1:1), (3Z)-', 'chlorprothixene', 'Chlorprothixene (hydrochloride)', '6469-93-8']	315.084848	4.862560000000004	positive	mcebio	pluskal_mce_1D3_L13_id
NPJICTMALKLTFW-OFUAXYCQSA-N	NPJICTMALKLTFW	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	Daucosterol	['Daucosterol', 'Sitogluside', '474-58-8', 'Eleutheroside A', 'Alexandrin', 'Daucosterin', 'Coriandrinol', 'beta-Sitosterol glucoside', 'BSSG', 'Doursterol', 'Sitoglusidum', 'Sterolin', 'Daucosterine', 'Sitoglusido', 'WA 184', 'beta-Daucosterol', 'EU-4906', 'Sitosteryl glycoside', 'AW 10', 'Sitosterol D-glucoside', 'NSC-165962', 'BSS-G', 'beta-Sitosteryl glucoside', 'Eleutheroside  A', 'beta-Sitosterol monoglucoside', 'UNII-U45VN859W3', 'CHEBI:67554', 'AW-10', 'U45VN859W3', 'WA-184', 'Sitogluside (USAN/INN)', '3-beta-(beta-D-Glucopyranosyloxy)stigmast-5-ene', 'beta-sitosteryl-beta-D-glucopyranoside', 'beta-Sitosterol D-glucoside', 'NSC 165962', '.beta.-sitosterol-glucoside', '(3beta)-stigmast-5-en-3-yl beta-D-glucopyranoside', 'BRN 4359450', 'CHEMBL506678', 'beta-Sitosterol beta-D-Glucoside', 'Sitosterol-3-O-beta-D-glucoside', '.beta.-D-Glucopyranoside, (3.beta.)-stigmast-5-en-3-yl', 'beta-sitosterol 3-O-beta-D-glucopyranoside', '(-)-beta-Sitosterol-beta-D-glucopyranoside', 'D05848', '(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'NSC165962', '(2R,3R,4S,5S,6R)-2-(((3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-Ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'sitosterol glucuronide', 'AC1NX3NW', 'beta-sitosterol glucutonide', 'Sitogluside [USAN:INN]', 'Sitoglusidum [INN-Latin]', 'Sitoglusido [INN-Spanish]', 'beta-sitosterol-beta-D-glycoside', 'CID5742590', 'EU 4906', 'SITOGLUSIDE [INN]', 'O-glucosyl-beta-sitosterol', 'SITOGLUSIDE [USAN]', 'SureCN137210', '3beta-(beta-D-Glucopyranosyloxy)stigmast-5-ene', 'Ambap474-58-8', 'C011015', 'SCHEMBL137210', 'sitosteryl 3-beta-D-glucoside', '(3-beta)-Stigmast-5-en-3-yl-beta-D-glucopyranoside', 'beta-SITOSTEROL-GLUCOSIDE', 'DTXSID301045674', 'HY-N0410', '3-O-beta-D-glucosyl-beta-sitosterol', 'BDBM50257635', 'MFCD01683621', 'beta-sitosterol 3-O-beta-D-glucoside', 'beta-sitosterol-beta-D-glucopyranoside', 'AKOS032962016', 'CS-5421', 'Eleutheroside A;-Sitosterol -D-glucoside', 'MS-30381', 'FT-0686600', 'NS00123835', '.BETA.-SITOSTEROL-.BETA.-D-GLUCOSIDE', 'C20785', 'SITOSTEROL 3-O-.BETA.-D-GLUCOPYRANOSIDE', 'Q-100502', 'Stigmast-5-ene, 3-beta-(beta-D-glucopyranosyloxy)-', 'beta-D-Glucopyranoside, (3beta)-stigmast-5-en-3-yl', 'Q15410900', '3.BETA.-(.BETA.-D-GLUCOPYRANOSYLOXY)STIGMAST-5-ENE', 'BETA-SITOSTEROL GLUCOSIDE (DAUCOSTEROL) (CONSTITUENT OF STINGING NETTLE)', 'BETA-SITOSTEROL GLUCOSIDE (DAUCOSTEROL) (CONSTITUENT OF STINGING NETTLE) [DSC]', '(2R,3R,4S,5S,6R)-2-((3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', 'b-Sitosterol b-D-glucoside', 'Daucosterol', 'Daucosterol', '474-58-8']	576.43899	5.849000000000006	missing	mcebio	pluskal_mce_1D3_L13_id
KZJWDPNRJALLNS-VJSFXXLFSA-N	KZJWDPNRJALLNS	CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	BETA-SITOSTEROL	['BETA-SITOSTEROL', 'Sitosterol', '83-46-5', 'Cupreol', 'Azuprostat', '22,23-Dihydrostigmasterol', 'Quebrachol', 'Cinchol', 'Triastonal', 'Rhamnol', 'beta-Sitosterin', 'Nimbosterol', 'Prostasal', 'alpha-Dihydrofucosterol', 'Harzol', 'B-Sitosterol', '(-)-beta-Sitosterol', 'Sito-Lande', '24alpha-Ethylcholesterol', 'Betaprost', 'beta Sitosterol', 'Stigmast-5-en-3beta-ol', '(24R)-Ethylcholest-5-en-3beta-ol', 'alpha-Phytosterol', 'Angelicin (steroid)', 'sitosterin', '(3beta)-Stigmast-5-en-3-ol', 'Sobatum', '(24R)-Stigmast-5-en-3beta-ol', 'Beta-sistosterol', 'SKF 14463', 'SITOSTEROL, BETA-', 'SITOSTEROL, BETA', 'CHEBI:27693', 'NSC8096', '24-alpha-Ethylcholesterol', 'Stigmast-5-en-3-ol, (3beta)-', 'a-Dihydrofucosterol', 'UNII-S347WMO6M4', 'Phytosterol', 'delta5-Stigmasten-3-beta-ol', 'CCRIS 5529', 'S347WMO6M4', 'DTXSID5022481', 'Stigmasterol, 22,23-dihydro-', '(3-beta)-Stigmast-5-en-3-ol', 'NSC 8096', 'NSC-8096', '.alpha.-Dihydrofucosterol', 'EINECS 201-480-6', 'NSC 18173', 'NSC-18173', 'NSC-49083', 'AI3-26020', 'CHEMBL221542', 'DTXCID802481', '.beta.-Sitosterol', 'NSC18173', 'NSC49083', '.alpha.-Phytosterol', 'Sitosterol, .beta.', 'Stigmasterol,23-dihydro-', 'SITOSTEROL (MART.)', 'SITOSTEROL [MART.]', 'BETA-SITOSTEROL (USP-RS)', 'BETA-SITOSTEROL [USP-RS]', '.beta.-Sitosterin', 'MFCD00003631', 'Stigmast-5-en-3-ol, (3.beta.)-', '5-Stigmasten-3beta-ol', '(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '24.alpha.-Ethylcholesterol', 'Stigmast-5-en-3-ol, (3b)-', 'Stigmast-5-en-3.beta.-ol', 'SR-05000002307', 'Beta-Sitosterol (purity>98%)', 'Stigmast-5-en-3-beta-ol', 'Sitosterol beta', 'a-Phytosterol', 'b-Sitosterin', 'beta-Phytosterol', 'ss--Sitosterol', 'I2-sitosterol', '.beta.Sitosterin', '.beta.Sitosterol', 'beta -Sitosterol', 'CAS-83-46-5', 'NCGC00095716-01', 'Beta-Sitosterol-2', '(3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '(-)-b-Sitosterol', 'Harzol (TN)', '24a-Ethylcholesterol', 'alpha.Dihydrofucosterol', 'D5-Stigmasten-3b-ol', 'Stigmast-5-en-3b-ol', 'Prestwick0_000985', 'Prestwick1_000985', 'Prestwick2_000985', 'Prestwick3_000985', 'b-Sitosterol (Synthetic)', 'Delta5-Stigmasten-3b-ol', 'beta-Sitosterol, >=70%', 'Beta-sitosterol [WHO-DD]', 'BIDD:PXR0121', 'SCHEMBL16105', '22,23-dihydro-Stigmasterol', 'BSPBio_001049', '3 beta-stigmast-5-en-3-ol', '5-cholesten-24-ethyl-3-ol', 'BIDD:ER0636', 'SPBio_002950', 'BETA-SITOSTEROL [INCI]', 'BPBio1_001155', 'MEGxp0_001710', 'BETA SITOSTEROL [VANDF]', '.BETA.-SITOSTEROL [MI]', '(24R)-Stigmast-5-en-3b-ol', 'ACon1_000287', 'CHEBI:176889', 'KZJWDPNRJALLNS-VJSFXXLFSA-N', 'HMS1571E11', 'HMS2098E11', '(24R)-Ethylcholest-5-en-3b-ol', '24-Ethylcholest-5-en-3.beta.-ol', 'beta-Sitosterol, analytical standard', 'Tox21_111514', 'BDBM50218197', 'beta-Sitosterol, synthetic, >=95%', 'LMST01040129', 'NSC821067', 's2273', 'AKOS005267194', 'delta(SUP 5)-STIGMASTEN-3beta-OL', 'AT37227', 'BETA-SITOSTEROL, 40% (HPLC)', 'CCG-208334', 'DB14038', 'NSC-821067', 'beta-Sitosterol, from soybean, >=96%', 'SMP1_000274', 'NCGC00142598-02', 'NCGC00142598-03', 'NCGC00142598-08', '(3.BETA.)-STIGMAST-5-EN-3-OL', '14-((1S,4R)-4-ethyl-1,5-dimethylhexyl)(1S,5S,10S,11S,2R,14R,15R)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-ol', '1ST40101', 'AC-24183', 'NCI60_041777', 'AB00513984', 'NS00078818', 'S0040', 'beta-SITOSTEROL (CONSTITUENT OF PYGEUM)', '.DELTA.(SUP 5)-STIGMASTEN-3.BETA.-OL', 'C01753', 'D08518', '24beta-ETHYL-delta(SUP 5)-CHOLESTEN-3beta-OL', 'A840577', 'alpha-Dihydrofucosterol, 22,23-Dihydrostigmasterol', 'Q-200712', 'SR-05000002307-2', 'SR-05000002307-3', 'BETA-SITOSTEROL (CONSTITUENT OF SAW PALMETTO)', 'Corn sterilized quantitative extract (beta sitosterol)', 'Q63409374', '.BETA.-SITOSTEROL (CONSTITUENT OF PYGEUM) [DSC]', 'BETA-SITOSTEROL (CONSTITUENT OF STINGING NETTLE)', 'BETA-SITOSTEROL (CONSTITUENT OF SAW PALMETTO) [DSC]', 'BETA-SITOSTEROL,  inverted exclamation markY 98% (HPLC)', 'beta-Sitosterol, analytical standard, from soybean, >=40%', 'beta-Sitosterol, primary pharmaceutical reference standard', '24.BETA.-ETHYL-.DELTA.(SUP 5)-CHOLESTEN-3.BETA.-OL', 'BETA-SITOSTEROL (CONSTITUENT OF STINGING NETTLE) [DSC]', 'Beta-sitosterol, European Pharmacopoeia (EP) Reference Standard', '-Sitosterol (purity>98%);22,23-Dihydrostigmasterol (purity>98%)', 'beta-Sitosterol, United States Pharmacopeia (USP) Reference Standard', 'beta-Sitosterol, certified reference material, 100 mug/mL in chloroform', '(3S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '76772-70-8', 'beta-SITOSTEROL (CONSTITUENT OF ECHINACEA ANGUSTIFOLIA ROOT, ECHINACEA PALLIDA ROOT, ECHINACEA PURPUREA ROOT AND ECHINACEA PURPUREA AERIAL PARTS)', 'beta-Sitosterol (Synthetic)', 'BETA-SITOSTEROL', 'Beta-Sitosterol (purity>98%)', '83-46-5']	414.386166	8.02480000000001	missing	mcebio	pluskal_mce_1D3_L13_id
DZZWHBIBMUVIIW-DTORHVGOSA-N	DZZWHBIBMUVIIW	CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1	C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1	sparfloxacin	['sparfloxacin', '110871-86-8', 'Zagam', 'AT-4140', 'CI-978', 'Esparfloxacino', 'Sparfloxacine', 'Sparfloxacinum', 'Spara', 'SPFX', 'CI 978', 'Parox', 'DRG-0143', 'PD 131501', 'PD-131501', 'AT 4140', 'Sparfloxacine [INN-French]', 'Sparfloxacinum [INN-Latin]', 'Esparfloxacino [INN-Spanish]', 'CHEBI:9212', 'CP 103826', 'UNII-Q90AGA787L', 'BRN 3658018', 'Q90AGA787L', '111542-93-9', '5-amino-1-cyclopropyl-7-((3S,5R)-3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'C19H22F2N4O3', 'DTXSID9023590', 'PD 1315-1', 'MFCD00869619', '5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'NSC-759641', 'DTXCID50820154', 'CI978', 'AT4140', 'NSC 759641', '3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-, cis-', '5-amino-1-cyclopropyl-7-((3R,5S)-3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid', 'Sparfloxacine (INN-French)', 'Sparfloxacinum (INN-Latin)', 'SPARFLOXACIN (MART.)', 'SPARFLOXACIN [MART.]', '3-Quinolinecarboxylic acid, 1,4-dihydro-5-amino-1-cyclopropyl-6,8-difluoro-7-(3,5-dimethyl-1-piperazinyl)-4-oxo-, cis-', '3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-((3R,5S)-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-, rel-', '5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid', 'Esparfloxacino (INN-Spanish)', 'CAS-110871-86-8', 'Zagam (TN)', 'SR-05000001521', 'Sparfloxacin & RU 40555', 'Sparfloxacin (JAN/USAN/INN)', 'Sparfloxacin,(S)', 'NCGC00159333-02', '3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-', '3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-6,8-difluoro-1,4-dihydro-4-oxo-, rel-', '5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid,', 'Sparfloxacin [USAN:INN:BAN:JAN]', 'Sparfloxacinhydrochloride', 'PD131501', 'RP-64206', 'CP-103826', '5-Amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate', 'SPARFLOXACIN [MI]', 'SPARFLOXACIN [INN]', 'SPARFLOXACIN [JAN]', 'CHEMBL850', 'Epitope ID:119065', 'SPARFLOXACIN [USAN]', 'SPARFLOXACIN [VANDF]', 'SCHEMBL41311', 'MLS000759417', 'SPARFLOXACIN [WHO-DD]', 'GTPL10860', 'J01MA09', 'HMS2090N19', 'HMS3715J13', 'SPARFLOXACIN [ORANGE BOOK]', '5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethyl-1-piperazinyl]-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid', 'BCP23886', 'HY-B0308', 'RKL10082', 'Sparfloxacin, >=98.0% (HPLC)', 'Tox21_111580', 'BDBM50366822', 's1884', 'AKOS005622503', 'Tox21_111580_1', 'CCG-221166', 'DB01208', 'KS-5009', 'NCGC00166294-01', 'NCGC00166294-02', 'NCGC00166294-03', '5-Amino-1-cyclohexyl-7-(cis-3,5-dimethylpiperazino)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'AC-11574', 'SMR000466312', 'NS00007810', 'S0896', 'SW199632-2', 'C07662', 'D00590', 'S-6990', 'AB00639950-02', 'AB00639950_03', 'Sparfloxacin, VETRANAL(TM), analytical standard', 'A802376', 'A894831', 'Q976559', 'SR-01000759357', 'Sparfloxacin, Antibiotic for Culture Media Use Only', 'SR-01000759357-2', 'SR-05000001521-1', 'SR-05000001521-2', 'BRD-K07612980-001-07-9', 'Z1590783391', '4-BROMO-1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID', '5-amino-1-cyclopropyl-6,8-difluoro-7-(cis-3,5-dimethyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', '5-amino-1-cyclopropyl-7-((3R,5S)3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid', '5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl)-6,8- difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid & RU 40555', '5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic  acid', '5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid', '5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid', 'AT-4140 pound>>CI-978 pound>>CI 978 pound>>CI978 pound>>AT 4140 pound>>AT4140 pound>>PD 131501 pound>>PD131501 pound>>PD-131501', 'BBL010957', 'STK802067', '5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid', 'sparfloxacin', 'Sparfloxacin', '110871-86-8']	392.165997	1.7371399999999997	missing	mcebio	pluskal_mce_1D3_L13_id
XERATECPNBWJFP-UHFFFAOYSA-N	XERATECPNBWJFP	O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1	O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1	TH1834	['TH1834', '2108830-08-4', '2-[5-[4-[[2-Phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid', 'CHEMBL3775396', 'SCHEMBL21660524', 'EX-A6156', 'AKOS040757296', 'NCGC00386759-01', 'MS-30285', 'HY-123604', 'CS-0083818', 'TH1834', 'TH1834', '2108830-08-4']	568.316189	3.9178400000000018	both	mcebio	pluskal_mce_1D3_L14_id
ZNOVTXRBGFNYRX-STQMWFEESA-N	ZNOVTXRBGFNYRX	CN1c2c(NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)[nH]c(N)nc2=O	CN1c2c(NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[nH]c(N)nc2=O	151533-22-1	['151533-22-1', 'Levomefolate (calcium)', 'Levomefolate calcium', 'Calcium levomefolate', 'Bodyfolin', 'Metafolin', 'Nutrifolin', 'Levomefolinate calcium', 'LMCA', 'L-methylfolate Calcium', 'Extrafolate-S', 'Deplin', 'L-5-methyl tetrahydrofolic', 'Levomefolate calcium [USAN]', 'L-5-mthf-ca', 'L-methylfolate-calcium', 'LMC-A', 'BAY86-7660', 'BAY 86-7660', 'CALCIUM L-METHYLFOLATE', 'L-5-Methyltetrahydrofolate calcium', 'A9R10K3F2F', '(S)-2-(4-((((S)-2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid, calcium salt', 'Metafolin (TN)', '(6s)-5-methyltetrahydrofolic acid calcium salt', 'Levomefolate calcium (USAN)', 'calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate', 'L-5-Methyletrahydrofolate calcium', 'Calcium N-(4-((((6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamate', 'Calcium L-5-methyltetrahydrofolate', 'UNII-A9R10K3F2F', 'Calcium (S)-2-(4-((((S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)-4-carboxybutanoate', 'NDI 638 [FDMS]', 'CHEMBL1615371', 'NDI 638', 'CHEBI:189695', 'calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate', 'LEVOMEFOLATE CALCIUM [VANDF]', 'CALCIUM LEVOMEFOLATE [MART.]', 'MFCD18642975', 'CALCIUM LEVOMEFOLATE [WHO-DD]', 'AKOS025117256', 'AKOS025402270', 'AC-7457', 'CS-1066', 'GS-6017', 'HY-17383', 'LEVOMEFOLATE CALCIUM [ORANGE BOOK]', 'N-(4-(((2-Amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid calcium salt', 'BEYAZ COMPONENT LEVOMEFOLATE CALCIUM', 'SAFYRAL COMPONENT LEVOMEFOLATE CALCIUM', 'LEVOMEFOLATE CALCIUM COMPONENT OF BEYAZ', 'D09354', 'CALCIUM L-5-METHYLTETRAHYDROFOLATE [DSC]', 'LEVOMEFOLATE CALCIUM COMPONENT OF SAFYRAL', 'L-5-METHYLTETRAHYDROFOLIC ACID, CALCIUM SALT', 'Q27273818', '6(S)-5-METHYLTETRAHYDROFOLIC ACID, CALCIUM SALT [NDI]', '(S)-2-(4-((((S)-2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioicacid,calciumsalt', '129025-21-4', 'calcium (2S)-2-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzamido]pentanedioate', 'calcium (2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate', 'calcium (4-((((S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamate', 'L-Glutamic acid, N-(4-((((6S)-2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, calcium salt (1:1)', '151533-22-1', 'Levomefolate (calcium)', '151533-22-1']	459.186632	-0.9349599999999972	missing	mcebio	pluskal_mce_1D3_L14_id
XRASPMIURGNCCH-UHFFFAOYSA-N	XRASPMIURGNCCH	O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O	O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O	Zoledronic acid	"['Zoledronic acid', '118072-93-8', 'Zoledronate', 'Zometa', 'Reclast', 'Aclasta', '(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonic acid', '(1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid', 'Phosphonic acid, [1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-', 'C5H10N2O7P2', 'Zoledronic Acid Anhydrous', '(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid', 'ZOL', 'CGP 42446', 'Orazol', 'Zoledronic-d3 Acid', '[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)', 'Zoledronic acid (INN)', 'CGP-42446', 'Anhydrous Zoledronic Acid', 'Reclast (TN)', 'Zometa (TN)', 'CHEMBL924', 'Zoledronic Acid, Anhydrous', 'DTXSID0042668', 'CHEBI:46557', '[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid', '70HZ18PH24', '[1-HYDROXY-2-(1H-IMIDAZOL-1-YL)-ETHYLIDENE]BISPHOSPHONIC ACID', 'NSC-721517', 'NCGC00159521-02', '(1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid', 'Zoledronic acid [USAN:INN:BAN]', 'Phosphonic acid, (1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bis-', 'ZOLEDRONIC ACID [INN]', 'Zomera', '1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyldiphosphonic acid', 'Bisphosphonate 3', 'Zometa (Novartis)', 'Aclasta and Reclast', 'zoledronic-acid', 'UNII-70HZ18PH24', 'BPH 91', 'Zoledronic Acid?', 'ZOL 446', 'Zoledronic acid, Zoledronate', 'BIDD:PXR0134', 'SCHEMBL19054', 'ZOLEDRONIC ACID [MI]', 'BIDD:GT0292', 'Zoledronic Acid (Zoledronate)', 'GTPL3177', 'JMC515594 Compound 55', 'DTXCID8022668', 'BDBM12578', 'ZOLEDRONIC ACID [WHO-DD]', 'HMS2089O09', 'BCP22750', 'Tox21_111739', 'HB0674', 'MFCD00867791', 'NSC721517', 's1314', 'STL452893', 'AKOS005145739', 'AB07564', 'AC-1092', 'CS-1829', 'DB00399', 'HS-0091', 'NSC 721517', 'NCGC00159521-03', 'NCGC00159521-04', 'NCGC00159521-05', 'NCGC00159521-09', 'NCGC00159521-18', 'HY-13777', 'CAS-118072-93-8', 'NS00006387', 'Z0031', 'D08689', 'EN300-117269', 'H11422', 'S00092', 'AB01273947-01', 'AB01273947-02', 'AB01273947-03', 'AB01273947_04', 'A803876', 'Q218507', 'SR-05000001436', 'Q-201946', 'SR-05000001436-1', '1-Hydroxy-2-(1-imidazolyl)ethane-1,1-diphosphonic Acid', 'Z1501485360', '(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonicacid', 'Zoledronic Acid Teva', 'Zoledronic Acid Medac', 'CGP-42446A', 'Zoledronate hydrate', 'Zoladrona acid mylan', 'ZOLEDRONIC', 'Zoledronic acid accord', '[1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene]bisphosphonic acid', 'CGP42446A', 'CGP-4244', 'FT-0601384', '165800-06-6', 'Zoledronic acid (monohydrate)', 'Zoledronic acid hydrate', 'Zoledronic acid monohydrate', '(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonic acid hydrate', '6XC1PAD3KF', 'Phosphonic acid, [1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-, monohydrate', 'AK-156', 'Zoledronic acid (USAN)', 'Phosphonic acid, (1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bis-, monohydrate', 'ZOLEDRONIC ACID [USAN]', 'Zoledronic acid hydrate (JAN)', '(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;hydrate', 'ZOLEDRONIC ACID HYDRATE [JAN]', 'Zoledronate monohydrate;CGP 42446 monohydrate;CGP42446A monohydrate;ZOL 446 monohydrate', 'Zoledronate monohydrate', 'UNII-6XC1PAD3KF', 'MFCD08448695', 'MER-101', 'Zoledronic Acid Actavis', 'Zoledronicacidmonohydrate', '(1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid, monohydrate', 'ZOLEDRONIC [VANDF]', 'Zoledronic Acid Teva Pharma', 'SCHEMBL435847', 'ZOLEDRONIC ACID [VANDF]', 'CHEMBL4303669', 'DTXSID10168029', 'ZOL-446', 'ZOLEDRONIC ACID [USP-RS]', 'HMS3715J20', 'ZOLEDRONIC ACID [EMA EPAR]', 'BCP10611', 'ZOLEDRONIC ACID TEVA GENERICS', 'HY-13777A', 's5244', 'ZOLEDRONIC ACID [ORANGE BOOK]', 'AKOS005766026', 'AC-5897', 'CCG-221249', 'CCG-222039', 'KS-1132', 'ZOLEDRONIC ACID [USP MONOGRAPH]', 'ZOLEDRONIC ACID MONOHYDRATE [MI]', 'FT-0696857', 'ZOLEDRONIC ACID MONOHYDRATE [WHO-DD]', 'Zoledronic acid monohydrate, >=98% (HPLC)', 'D01968', 'EN300-209119', 'T71894', 'ZOLEDRONIC ACID MONOHYDRATE [EP MONOGRAPH]', 'J-010227', 'Zoledronic acid, United States Pharmacopeia (USP) Reference Standard', '[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid hydrate', '1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyldiphosphonic acid hydrate', '(1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)bis(phosphonic acid) hydrate', ""Phosphonic acid, P,P'-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-, hydrate (1:1)"", 'Zoledronic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Zoledronic acid', 'Zoledronic acid (monohydrate)', '165800-06-6']"	271.996324	-1.1154000000000002	missing	mcebio	pluskal_mce_1D3_L14_id
SUPKOOSCJHTBAH-UHFFFAOYSA-N	SUPKOOSCJHTBAH	Nc1c2ncn(CCOCP(=O)(O)O)c2ncn1	Nc1c2ncn(CCOCP(=O)(O)O)c2ncn1	ADEFOVIR	['ADEFOVIR', '106941-25-7', 'PMEA', '((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonic acid', '9-(2-Phosphonylmethoxyethyl)adenine', 'GS 0393', 'GS-0393', '9-(2-(Phosphonomethoxy)ethyl)adenine', 'GS 393', 'DRG-0156', 'N-(2-Phosphonylmethoxyethyl)adenine', '{[2-(6-Amino-9h-Purin-9-Yl)ethoxy]methyl}phosphonic Acid', 'HSDB 8079', 'UNII-6GQP90I798', '2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid', 'BRN 3561094', 'DTXSID6046214', '6GQP90I798', '9-(2-phosphonomethoxyethyl)adenine', 'N-(2-Phophonomethoxyethyl-2,6-diaminopurine)', 'MFCD00866943', 'CHEMBL484', 'Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-', 'CHEBI:2469', 'DTXCID4026214', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)-', '106941-25-7 (free acid)', '9-[2-(phosphonomethoxy)ethyl]adenine', '(2-(6-amino-9H-purin-9-yl)ethoxy)methylphosphonic acid', 'NCGC00160539-01', '[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic Acid', 'ADEFOVIR (MART.)', 'ADEFOVIR [MART.]', '9-[2-phosphonomethoxyethyl]adenine', '9-PMEA', '[2-(6-amino-9H-purin-9-yl)ethoxy]methylphosphonic acid', 'Adefovir [USAN:INN:BAN]', 'Adefovirum', 'adefovir(1-)', 'Phosphonylmethoxyethyl-a', 'ADEFOVIR [USAN]', 'Adefovir (USAN/INN)', 'ADEFOVIR [INN]', 'P-[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid', 'ADEFOVIR [MI]', 'ADEFOVIR [VANDF]', 'AMD3100 and PMEA', 'ADEFOVIR [WHO-DD]', 'SCHEMBL49373', 'Adefovir, >=98% (HPLC)', 'J05AF08', 'CHEBI:134512', 'SUPKOOSCJHTBAH-UHFFFAOYSA-N', 'BCP22955', 'HY-B1826', '9-(2-Phosphorylmethoxyethyl)adenine', 'Tox21_111882', 'AC-012', 'BDBM50001103', 'GS-393', 's5068', '9-[(2-phosphonylmethoxy)ethyl]adenine', 'AKOS005259246', 'DB13868', 'KS-5018', 'NCGC00160539-02', 'BA166179', 'SY015278', 'CAS-106941-25-7', 'CS-0013877', 'FT-0601785', 'NS00001232', '9-[3-(Phosphonomethoxy)ethyl]adenine (PMEA)', 'D02768', 'EN300-6733813', 'A801540', 'Q353551', 'SR-01000945034', 'Q-200594', 'SR-01000945034-1', 'PMEA, GS-393, 9-(2-Phosphonylmethoxyethyl)adenine', '[2-(6-Amino-purin-9-yl)-ethoxymethyl]-phosphonic acid', 'Z1741977297', 'Phosphonic acid, ((2-6-amino-9H-purin-9-YL)ethoxy)methyl', '((2-(6-Amino-9H-purin-9-yl)ethoxy)-methyl)phosphonic acid', '(PMEA)[2-(6-Amino-purin-9-yl)-ethoxymethyl]-phosphonic acid', '[2-(6-Amino-purin-9-yl)-ethoxymethyl]-phosphonic acid(PMEA)', 'hydrogen {[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonate', 'P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-phosphonic acid', '((2-6-amino-9H-purin-9-yl) ethoxy) methyl)- phosphonic acid.', '5HG', 'P-[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid, 9-(2-phosphonylmethoxyethyl)adenine', 'ADEFOVIR', 'Adefovir', '106941-25-7']	273.06269	-1.2487300000000006	both	mcebio	pluskal_mce_1D3_L14_id
OGNSCSPNOLGXSM-VKHMYHEASA-N	OGNSCSPNOLGXSM	NCCC(N)C(=O)O	NCC[C@H](N)C(=O)O	1758-80-1	['1758-80-1', 'L-2,4-diaminobutyric acid', '(2S)-2,4-diaminobutanoic acid', '(S)-2,4-Diaminobutanoic acid', 'Butanoic acid, 2,4-diamino-, (2S)-', 'L-DABA', 'L-2,4-Diaminobutanoate', 'L-diaminobutyric acid', 'L-2,4-diaminobutyrate', 'alpha,gamma-Diaminobutyrate', 'L-2,4-diaminobutanoic acid', 'L-Dbu', '(S)-2,4-Diaminobutyric acid', 'Butanoic acid, 2,4-diamino-, (S)-', 'L-2, 4-diaminobutyric acid', '61HPH2F0W7', 'L-2,4-Diamino-n-butyric acid', 'CHEBI:48950', 'MFCD00082632', '2,4-Diaminobutyrate', '2,4-Diaminobutanoate', 'Diaminobutyric acid, L-', 'UNII-61HPH2F0W7', 'NSC-41117', 'NCIStruc1_000167', 'NCIStruc2_000050', 'SCHEMBL34706', '(S)-2,4-diamino-Butanoate', 'L-2,4-diamino-Butyric acid', '(S)-2,4-Diaminobutanoicacid', 'CHEMBL321357', 'BDBM92987', '(S)-2,4-diamino-Butanoic acid', 'L-alpha,gamma-Diaminobutyric acid', 'OGNSCSPNOLGXSM-VKHMYHEASA-N', 'NCI41117', 'CCG-36519', 'NCGC00013478', 'PDSP1_000141', 'PDSP2_000140', '2,4-DIAMINOBUTYRIC ACID, L-', 'AKOS017344502', 'AT35563', 'CS-6314', 'DB03817', 'NCGC00013478-02', 'NCGC00096593-01', '2,4-DIAMINOBUTANOIC ACID, (L)-', 'BS-49868', 'BUTYRIC ACID, 2,4-DIAMINO-, L-', 'HY-101414', 'L-2,4-DIAMINOBUTYRIC ACID, (-)-', 'L-.ALPHA.,.GAMMA.-DIAMINOBUTYRIC ACID', 'C03283', 'EN300-119052', 'Q27094699', 'BD211196-6739-4CDA-8627-C1676AC86B43', 'H-Dab-OH', '1758-80-1', 'L-DABA', '1758-80-1']	118.074228	-1.2528999999999997	missing	mcebio	pluskal_mce_1D3_L14_id
CZCIKBSVHDNIDH-NSHDSACASA-N	CZCIKBSVHDNIDH	CNC(Cc1c[nH]c2ccccc12)C(=O)O	CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	Abrine	['Abrine', 'L-Abrine', '526-31-8', 'N-Methyl-L-tryptophan', 'Nalpha-Methyl-L-tryptophan', 'N-Methyl-L-tryptophane', 'methyl-l-tryptophan', '(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid', 'L-(+)-Abrine', 'N-Me-Trp-OH', 'P57TWL22IX', 'N(alpha)-methyl-L-tryptophan', 'CHEBI:15334', 'N-methyltryptophan', 'L-Tryptophan, N-methyl-', 'H-MeTrp-OH', 'N-Metil-L-triptofano', 'UNII-P57TWL22IX', 'MFCD00005645', '(2S)-3-(1H-indol-3-yl)-2-(methylazaniumyl)propanoate', 'n-methyl-tryptophan', 'N-methyl tryptophan', 'EINECS 208-388-5', 'L-Abrine, 99%', 'ABRINE [MI]', 'SCHEMBL18778', '(2S)-3-indol-3-yl-2-(methylamino)propanoic acid', 'BIDD:ER0516', 'BIDD:GT0591', '(S)-3-(1H-indol-3-yl)-2-methylaminopropionic acid', 'CHEMBL552941', '(S)-3-(1H-Indol-3-yl)-2-(methylamino)propanoic acid', 'HY-N1436', 'AM9355', 's5828', 'AKOS015853699', 'CCG-214812', 'NCGC00142581-01', 'AC-34880', 'AS-35305', '1ST159347', 'CS-0016868', 'NS00043410', 'A-0100', 'C02983', 'Nalpha-Methyl-L-tryptophan, analytical standard', 'Nalpha-Methyl-L-tryptophan, purum, >=98.0% (TLC)', 'Q23804375', 'E9M', 'L-N-methyltryptophan', 'N-a-Methyl-L-tryptophan', 'Abrine', 'L-(+)-Abrine', '526-31-8']	218.105528	0.8998699999999997	positive	mcebio	pluskal_mce_1D3_L14_id
LEHOTFFKMJEONL-UHFFFAOYSA-N	LEHOTFFKMJEONL	O=c1[nH]c(=O)c2c([nH]1)[nH]c(=O)[nH]2	O=c1[nH]c(=O)c2c([nH]1)[nH]c(=O)[nH]2	uric acid	['uric acid', '69-93-2', 'urate', 'Lithic acid', '2,6,8-trioxypurine', '2,6,8-trihydroxypurine', '8-hydroxyxanthine', '7,9-Dihydro-1H-purine-2,6,8(3H)-trione', '2,6,8-Trioxopurine', '1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-', '1H-Purine-2,6,8-triol', 'Purine-2,6,8(1H,3H,9H)-trione', 'trioxopurine', 'Uricum acidum', '2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione', '7,9-dihydro-3H-purine-2,6,8-trione', 'NSC 3975', 'AI3-15432', '1H-purine-2,6,8(3H,7H,9H)-trione', 'Idelalisib metabolite m54', 'NSC-3975', 'EINECS 200-720-7', 'DTXSID3042508', 'UNII-268B43MJ25', 'CHEBI:17775', 'MFCD00005712', 'CHEMBL792', '268B43MJ25', '9H-purine-2,6,8-triol', 'DTXCID1022508', 'CHEBI:46823', '2,6-dihydroxy-7,9-dihydropurin-8-one', 'NCGC00181032-01', '8-Hydroxy-3,9-Dihydro-1h-Purine-2,6-Dione', '6,8-Dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate', 'Acid, Uric', 'URC', 'Lithate', 'hypoxanthinediol', 'uric acids', 'uric-acid', '2,8-Trioxopurine', '2,8-Trioxypurine', '8HX', 'Uric acid (8CI)', '2,8-Trihydroxypurine', 'Uric Acid1547', '1l5s', '2,6,8-trihydroxypurin', 'Purine-2,6,8-triol', '1H-Purine-2,8-triol', 'Uric acid, 99.0%', 'URIC ACID [MI]', 'URIC ACID [INCI]', 'bmse000126', 'H-Purine-2,6,8-triol', 'SCHEMBL7933', '7H-purine-2,6,8-triol', 'URICUM ACIDUM [HPUS]', '(S)-3-Aminoquinuclidine HCl', 'GTPL4731', 'SCHEMBL15777793', 'SCHEMBL17081907', 'CHEBI:27226', 'CHEBI:46811', 'CHEBI:46814', 'CHEBI:46817', 'CHEBI:62589', 'NSC3975', 'Uric acid, >=99%, crystalline', 'HMS3604N17', 'AMY23430', 'BCP28980', 'HY-B2130', 'Purine-2,8(1H,3H,9H)-trione', 'Tox21_113563', 'BDBM50325824', 's3955', 'STL185577', 'AKOS000118731', 'Purine-3,6,8(1H,3H,9H)-trione', 'CCG-339700', 'DB08844', 'Uric acid, NIST(R) SRM(R) 913b', 'CAS-69-93-2', 'purine-2,6,8-(1H,3H,9H)-trione', 'Uric acid, BioXtra, >=99% (HPLC)', 'AS-56119', 'SY057305', '6-hydroxy-1H-purine-2,8(7H,9H)-dione', 'DB-055359', '2,6,8-Trioxypurine;2,6,8-Trihydroxypurine', '2,6-dihydroxy-7,9-dihydro-8H-purin-8-one', 'CS-0020287', 'NS00009325', 'U0018', '1H-Purine-2,8(3H)-trione, 7,9-dihydro-', 'EN300-19268', '7,9-Dihydro-3H-purine-2,6,8-trione(Urate)', 'C00366', 'U-6050', '1H-Purine-2,6,8-triol 2,6,8-Trihydroxypurine', '7,9-Dihydro-3H-purine-2,6,8-trione(uric acid)', 'A866713', 'Q105522', 'SR-01000945208', 'SR-01000945208-1', '565FF3AF-8AFA-4EE9-9FC4-6B119784A5BB', '1H-Purine-2,6,8(3H)-trione, 7,9-dihydro- (9CI)', 'Z104473370', 'InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12', 'FT-0631301', 'uric acid', 'Uric acid', '69-93-2']	168.02834	0.5040499999999999	missing	mcebio	pluskal_mce_1D3_L14_id
ILRYLPWNYFXEMH-WHFBIAKZSA-N	ILRYLPWNYFXEMH	NC(CCSCC(N)C(=O)O)C(=O)O	N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O	L-cystathionine	['L-cystathionine', '56-88-2', 'L-(+)-Cystathionine', 'cystathionine', 'Cystathionine, L-', '(R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine', 'L-Homocysteine, S-(2-amino-2-carboxyethyl)-, (R)-', '(2S)-2-amino-4-[(2R)-2-amino-3-hydroxy-3-oxopropyl]sulfanylbutanoic acid', '375YFJ481O', '(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid', '(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid', 'L-Homocysteine, S-((2R)-2-amino-2-carboxyethyl)-', 'Butanoic acid, 2-amino-4-((2-amino-2-carboxyethyl)thio)-, (R-(R*,S*))-', 'L-Homocysteine, S-[(2R)-2-amino-2-carboxyethyl]-', 'UNII-375YFJ481O', 'Butanoic acid, 2-amino-4-[(2-amino-2-carboxyethyl)thio]-, [R-(R*,S*)]-', 'EINECS 200-295-8', 'Cystathionine (6CI,7CI)', 'Cystathionine, L- (8CI)', 'S-[(2R)-2-amino-2-carboxyethyl]-L-Homocysteine', 'SCHEMBL81862', 'L-CYSTATHIONINE [MI]', 'GTPL5173', 'CHEBI:17482', 'DTXSID20971384', 'ILRYLPWNYFXEMH-WHFBIAKZSA-N', 'L-Cystathionine, >=98% (TLC)', 'MFCD00036685', 'AKOS030240717', 'CS-W010465', 'HY-W009749', 'AS-56691', 'DB-008956', 'S-(beta-amino-beta-carboxyethyl)homocysteine', 'C02291', 'E79085', 'L-Cystathionine, technical, >=90.0% (TLC)', 'Q28529685', 'FD1436D6-F116-4693-B9DB-B8A83420BD09', 'L-Homocysteine, S-[(2R)-2-amino-2-carboxyethyl]- (9CI)', '(S)-2-amino-4-((R)-2-amino-2-carboxyethylthio)butanoic acid', '[R-(R*,S*)]-2-amino-4-[(2-amino-2-carboxyethyl)thio]-Butanoate', '[R-(R*,S*)]-2-amino-4-[(2-amino-2-carboxyethyl)thio]-Butanoic acid', 'S-(2-amino-2-carboxyethyl)homocysteine', 'L-Cysthathionine', 'L-cystathionine', 'L-Cysthathionine', '56-88-2']	222.067428	-1.066499999999999	positive	mcebio	pluskal_mce_1D3_L14_id
DBTMGCOVALSLOR-VPNXCSTESA-N	DBTMGCOVALSLOR	OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O	OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](CO)OC(O[C@H]3[C@H](O)[C@@H](CO)OC(O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Laminaran	['Laminaran', 'Laminarin', '9008-22-4', 'beta-1,3-Glucan', 'Iodus 40', 'beta-D-Glucan, (1->3)-', 'EINECS 232-712-4', '(3R,4S,5R,6R)-4-(((3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,5-triol', '(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol', 'SCHEMBL156574', 'DBTMGCOVALSLOR-VPNXCSTESA-N', 'MFCD00466918', 'LAMINARAN (FROM EISENIA BICYCLIS)', '(3R,4S,5R,6R)-4-[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol', 'NS00014295', 'A860910', 'Q423729', 'Laminaran', 'Laminaran', '9008-22-4']	504.169035	-7.572999999999988	missing	mcebio	pluskal_mce_1D3_L15_id
JVKUCNQGESRUCL-UHFFFAOYSA-N	JVKUCNQGESRUCL	CCCCCCC(O)CCCCCCCCCCC(=O)OCCO	CCCCCCC(O)CCCCCCCCCCC(=O)OCCO	Solutol HS 15	['Solutol HS 15', '2-hydroxyethyl 12-hydroxyoctadecanoate', '61909-81-7', '6284-41-9', 'Solutol HS-15', '105109-85-1', 'SCHEMBL505106', 'CHEBI:9194', 'DTXSID90909336', 'NSC7395', 'CHEBI:177412', 'BCP34187', 'NSC-7395', '2-hydroxyethyl-12-hydroxyoctadecanoate', 'AKOS040744367', 'SY236202', 'F88057', 'alpha-(12-Hydroxy-1-oxooctadecyl)-omega-hydroxy-poly(oxy-1,2-ethanediyl)', 'Polyethylene glycol 12-hydroxystearate', 'Solutol HS 15', 'Polyethylene glycol 12-hydroxystearate', '61909-81-7']	344.29266	4.754200000000004	missing	mcebio	pluskal_mce_1D3_L15_id
ODLHGICHYURWBS-FOSILIAISA-N	ODLHGICHYURWBS	CC(O)COCC1OC2OC3C(COCC(C)O)OC(OC4C(COCC(C)O)OC(OC5C(COCC(C)O)OC(OC6C(COCC(C)O)OC(OC7C(COCC(C)O)OC(OC8C(COCC(C)O)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O	CC(O)COC[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@H]8COCC(C)O)O[C@H]7COCC(C)O)O[C@H]6COCC(C)O)O[C@H]5COCC(C)O)O[C@H]4COCC(C)O)O[C@H]3COCC(C)O	128446-35-5	['128446-35-5', '(2-Hydroxypropyl)-|A-cyclodextrin', 'MFCD00069372', '(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-5,10,15,20,25,30,35-heptakis(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.', 'HP-??cyclodextrin', 'ODLHGICHYURWBS-FOSILIAISA-N', 'HMS3885J22', 's4760', 'AKOS025212232', 'AC-3234', 'CCG-270688', 'AS-15255', 'NS00078775', '(2-Hydroxypropyl)-|A-cyclodextrin (HP-|A-CD)', '2-Hydroxypropyl-|A-cyclodextrin', 'Hydroxypropyl-?-cyclodextrin', 'HP-b-CD', 'Hydroxypropyl-b-cyclodextrin', 'HP-b-CDHydroxypropyl betadex', '(2-Hydroxypropyl)-b-cyclodextrin', '(2-hydroxypropyl)-Beta-cyclodextrin', '128446-35-5', '(2-hydroxypropyl)-Beta-cyclodextrin', '128446-35-5']	1540.662818	-12.394899999999996	missing	mcebio	pluskal_mce_1D3_L15_id
CPUHNROBVJNNPW-UHFFFAOYSA-N	CPUHNROBVJNNPW	O=C1c2c(cccc2O)C(OC2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	O=C1c2c(cccc2O)C(OC2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	Casanthranol	['Casanthranol', '8024-48-4', '1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one', 'CHEBI:168111', 'CPUHNROBVJNNPW-UHFFFAOYSA-N', 'AKOS026749943', 'CS-15445', '4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside', 'Casanthranol', 'Casanthranol', '8024-48-4']	434.121297	-2.15797	missing	mcebio	pluskal_mce_1D3_L15_id
VUKAUDKDFVSVFT-UHFFFAOYSA-N	VUKAUDKDFVSVFT	COCC1OC(OC2C(COCC(C)O)OC(OC)C(OCC(C)O)C2OCC(C)O)C(OC)C(OC)C1OC1OC(CO)C(OC)C(O)C1O	COCC1OC(OC2C(COCC(C)O)OC(OC)C(OCC(C)O)C2OCC(C)O)C(OC)C(OC)C1OC1OC(CO)C(OC)C(O)C1O	Hypromellosum	['Hypromellosum', 'Q423846', '2-[6-[4,5-bis(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol', '9004-65-3', 'Hypromellose', 'Hypromellosum', 'Hypromellose', '9004-65-3']	748.37288	-3.087199999999984	missing	mcebio	pluskal_mce_1D3_L15_id
AXNVHPCVMSNXNP-ZELRDNAQSA-N	AXNVHPCVMSNXNP	CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C	C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O	beta-Aescinu	['beta-Aescinu', 'beta-Aescusan', 'beta-Reparil', 'beta Escin', 'beta-Aescinu [Czech]', 'Flogencyl', 'Escin', 'beta-Aescin', 'beta-Escin', 'NSC 758653', 'Saponins', 'Aescin', '11072-93-8', '(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid', '(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10S,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid', '6805-41-0', 'AXNVHPCVMSNXNP-ZELRDNAQSA-N', 's4690', 'AKOS037514636', 'CCG-270645', '8047-15-2', 'beta-Aescinu', 'Saponins', '8047-15-2']	1130.550904	-1.3210999999999875	missing	mcebio	pluskal_mce_1D3_L15_id
JGWYPPCSIMCNLP-UHFFFAOYSA-N	JGWYPPCSIMCNLP	CC(=O)Nc1c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc1	CC(=O)Nc1c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc1	SCHEMBL9621671	['SCHEMBL9621671', '9005-53-2', 'Lignin', '94113-57-2', 'Disodium 4-(acetylamino)-5-hydroxy-6-(phenylazo)naphthalene-1,7-disulphonate', 'EINECS 302-591-3', 'SCHEMBL9621671', 'Lignin', '9005-53-2']	465.030056	1.1639199999999998	missing	mcebio	pluskal_mce_1D3_L15_id
NWKFECICNXDNOQ-UHFFFAOYSA-N	NWKFECICNXDNOQ	c1ccc(-c2[o+]c3ccccc3cc2)cc1	c1ccc(-c2[o+]c3ccccc3cc2)cc1	Flavylium	['Flavylium', 'Enocyanin', '11029-12-2', '2-phenylchromenylium', 'Anthocyanins, grape', 'ANTHOCYANIN', 'Anthocyanidin', 'Anthocyanidins', 'Enocianina', 'Oenocyanin', 'UNII-F02KPB2508', '14051-53-7', 'SCHEMBL342020', '2-Phenyl-1-benzopyran-1-ium', 'CHEBI:36121', 'DTXSID60864302', 'NWKFECICNXDNOQ-UHFFFAOYSA-N', 'F02KPB2508', '2-phenyl-1$l^{4}-chromen-1-ylium', 'Q-200643', 'Q27116709', 'InChI=1/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+', 'Flavylium', 'Enocyanin', '11029-12-2']	207.080441	3.572460000000002	missing	mcebio	pluskal_mce_1D3_L15_id
PFTAWBLQPZVEMU-DZGCQCFKSA-N	PFTAWBLQPZVEMU	Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1	Oc1cc(O)c2C[C@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1	(+)-catechin	"['(+)-catechin', 'Cianidanol', 'CATECHIN', '154-23-4', 'Catechuic acid', 'Catechinic acid', 'Cyanidanol', 'D-Catechin', 'Catergen', 'Cianidol', '(+)-Catechol', '(+)-Cyanidanol', 'Biocatechin', '(+)-Cyanidan-3-ol', 'D-Catechol', 'D-(+)-Catechin', 'Dexcyanidanol', 'Catechin (flavan)', 'Catechol (flavan)', '(+)-Catechin Hydrate', '(2R,3S)-Catechin', '(2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol', '3-Cyanidanol, (+)-', 'DL-Catechin', 'Cianidanolum', 'Transepar', '(2R,3S)-(+)-Catechin', 'dl-Catechol', '(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'CCRIS 6855', 'Catechin, d-', '(+)-Cianidanol', ""3,3',4',5,7-Flavanpentol"", '7295-85-4', 'KB-53', ""(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol"", 'NSC 2819', 'NSC-2819', '2,3-trans-catechin', '(+)-Cyanidanol-3', '2,3-Dihydro-4-desoxoquercetin', 'CHEBI:15600', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol', '2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-', 'Cianidanolum [INN-Latin]', 'AI3-22757', 'EINECS 205-825-1', ""(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol"", 'UNII-8R1V1STN48', 'Catechol (+)', '(+/-)-Catechin', '8R1V1STN48', 'NSC2819', ""(2R,3S)-3,3',4',5,7-Flavanpentol"", 'CATECHIN, D', '2H-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-', 'Catechu', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'CHEMBL311498', 'DTXSID3022322', '(+)-2-(3,4-Dihydroxyphenyl)-3,5,7-chromantriol', 'MFCD00075649', '5J4Y243W61', '100786-01-4', 'Gambier', 'Katha', ""trans-(+)-3,3',4',5,7-Flavanpentol"", 'Zyma', 'Cianidanolum (INN-Latin)', 'Cyanidanol-3', 'CIANIDANOL (MART.)', 'CIANIDANOL [MART.]', '(+)-Cyanidol-3', 'Cutch (dye)', ""(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol"", '(+)-CATECHIN (USP-RS)', '(+)-CATECHIN [USP-RS]', 'Catechin-(+,-) hydrate', 'Epicatechin-(-)', 'Catechin (hydrate)', 'Cianidanol [INN:JAN]', 'MLS001056745', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol', 'Catechine dl-form', '(+-)-catechin', '(+/-)-catechol', 'KB 53', 'SR-01000075742', '88191-48-4', 'SMR000326724', 'Catechinate', 'Catechuate', 'Drenoliver', 'rac-catechin', 'Tanningenic acid', 'DL-Catechine', 'UNII-5J4Y243W61', '(+)-Catechin;Cianidanol;Catechuic acid', 'Z 7300', 'Teafuran 30A', 'KXN', 'Prestwick_998', 'Sunkatol No. 1', 'EINECS 230-731-2', 'Slim 2', '2-(3,4-Dihydroxyphenyl)chromane-3,5,7-triol', 'RACEMIC CATECHIN', 'Spectrum_000395', '(+)-Catechin,(S)', '2-(3,4-Dihydroxyphenyl)-3,5,7-chromanetriol #', 'CATECHIN [MI]', 'CATECHIN, DL-', 'CATECHIN [VANDF]', 'CIANIDANOL [INN]', 'CIANIDANOL [JAN]', 'Prestwick0_000642', 'Prestwick0_000817', 'Prestwick1_000642', 'Prestwick1_000817', 'Prestwick2_000642', 'Prestwick2_000817', 'Prestwick3_000642', 'Spectrum2_000167', 'Spectrum3_000242', 'Spectrum4_001763', 'Spectrum5_000345', 'Epitope ID:116872', '(+/-)-Catechin xHydrate', 'CIANIDANOL [WHO-DD]', 'Lopac0_000219', 'SCHEMBL19741', 'BSPBio_000643', 'BSPBio_001624', 'KBioGR_002245', 'KBioSS_000875', '8001-48-7', '154-23-4 , anhydride', 'BIDD:ER0378', 'DivK1c_000647', 'SPBio_000033', 'SPBio_002564', 'SPBio_002634', 'CATECHIN DL-FORM [MI]', 'BPBio1_000709', 'cid_107957', 'DTXCID202322', '(3S,2R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'CATECHOL, (+/-)-', 'ACon1_001489', 'BDBM23416', 'BDBM60836', 'CIANIDANOL, (+/-)-', 'HMS502A09', 'KBio1_000647', 'KBio2_000875', 'KBio2_003443', 'KBio2_006011', 'KBio3_001124', 'YK-85 Light Yellow Powder 85', '4c94', 'NINDS_000647', 'DTXSID001349029', 'HMS1570A05', 'HMS1570D15', 'HMS2097A05', 'HMS3260L19', 'Pharmakon1600-00210205', '(+)-Catechin, analytical standard', 'HY-N0898', 'TNP00270', 'Tox21_500219', 'CCG-40007', 'LMPK12020001', 'NSC755824', 's3974', 's4722', 'trans3,3,4,5,7 pentahydroxyflavane', 'AKOS015960546', 'trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'CS-3759', 'DB14086', 'LP00219', 'ND-0342', 'NSC-755824', 'SDCCGMLS-0066526.P001', 'SDCCGSBI-0050207.P004', 'IDI1_000647', 'NCGC00017331-01', 'NCGC00017331-02', 'NCGC00017331-03', 'NCGC00017331-04', 'NCGC00017331-05', 'NCGC00017331-19', 'NCGC00093689-01', 'NCGC00093689-02', 'NCGC00093689-03', 'NCGC00260904-01', 'AC-11608', 'AC-35859', 'AS-72772', 'NCI60_002303', '(+)-Catechin 1000 microg/mL in Acetone', 'SBI-0050207.P003', '1ST000259', 'EU-0100219', 'NS00004541', '( inverted exclamation markA)-Catechin hydrate', '(+)-Catechin 1000 microg/mL in Acetonitrile', 'C 1251', 'C06562', 'D95105', 'H10916', 'AB00051886_13', 'EN300-6498629', '(+/-)-Catechin 1000 microg/mL in Acetonitrile', 'A809512', 'A878497', 'NATURAL BROWN 3 (CUTCH EXTRA OR GAMBIER)', 'Q415007', '(+)-CATECHIN (CONSTITUENT OF MARITIME PINE)', 'Q-100183', 'SR-01000075742-1', 'SR-01000075742-7', 'SR-01000075742-8', 'SR-01000075742-9', 'BRD-K58736316-001-07-9', 'BRD-K58736316-001-08-7', 'SR-01000075742-10', 'SR-01000075742-12', 'SR-01000075742-14', '(+)-CATECHIN (CONSTITUENT OF MARITIME PINE) [DSC]', 'D4A04A57-7609-451F-A446-53F4DFAD15F5', '(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;hydrate', '(+)-Catechin, United States Pharmacopeia (USP) Reference Standard', '(+)-CATECHIN (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', '(+)-CATECHIN (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)', '(+)-Catechin, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;hydrate', '(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate', '(2R-trans)-2-(3,4-Dihydroxyphenyl)-3-4-dihydro-2H-1-benzopyran-3,5,7-triol', '2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2R-trans)', '2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-', '2H-1-BENZOPYRAN-3,5,7-TRIOL, 2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2S,3R)-REL-', '321-01-7', 'InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s', '225937-10-0', 'STL570276', '(+)-catechin', '(+)-Catechin hydrate', '225937-10-0']"	290.079038	-0.8753700000000004	negative	mcebio	pluskal_mce_1D3_L15_id
WQVJHHACXVLGBL-UHFFFAOYSA-N	WQVJHHACXVLGBL	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O	Aerosporin	['Aerosporin', '1404-26-8', 'Spectrum_001117', 'Spectrum2_000490', 'Spectrum3_000549', 'Spectrum4_000481', 'Spectrum5_001331', 'BSPBio_002197', 'KBioGR_000961', 'KBioSS_001597', 'DivK1c_000732', 'SPBio_000359', 'CHEMBL241797', 'SCHEMBL7799155', 'GTPL10338', 'KBio1_000732', 'KBio2_001597', 'KBio2_004165', 'KBio2_006733', 'KBio3_001697', 'NINDS_000732', 'WQVJHHACXVLGBL-UHFFFAOYSA-N', 'IDI1_000732', 'NCGC00178768-01', 'NCGC00178768-03', 'SBI-0051486.P003', 'AB00053527_02', '1405-20-5', 'Polymyxin B (sulfate)', 'MFCD00131991', 'SR-05000002074', 'PMB', 'sufuric acid', 'KS-1428', 'NCGC00094763-01', 'SPECTRUM1500492', 'HMS502E14', 'HMS1920J04', 'HMS2092A07', 'Pharmakon1600-01500492', 'BCP12700', 'CCG-39724', 'NSC757278', 's1395', 'AKOS015895662', 'NCGC00094763-02', 'N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid', 'FT-0654126', '1405-20-5, 4135-11-9 (free base)', 'A807660', 'SR-05000002074-1', 'SR-05000002074-2', 'N-[4-Amino-1-({1-[(4-amino-1-oxo-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-2-butanyl)amino]-3-hydroxy-1-oxo-2-butanyl}amino)-1-oxo-2-butanyl]-6-methyloctanamide sulfate (salt)', 'Aerosporin', 'Polymyxin B (sulfate)', '1405-20-5']	1202.749927	-5.299510000000006	negative	mcebio	pluskal_mce_1D3_L16_id
BMKDZUISNHGIBY-ZETCQYMHSA-N	BMKDZUISNHGIBY	CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	Dexrazoxane	"['Dexrazoxane', '24584-09-6', 'Zinecard', ""(S)-4,4'-(Propane-1,2-diyl)bis(piperazine-2,6-dione)"", 'Cardioxane', 'ICRF-187', 'Dextrorazoxane', 'Dexrazoxano', 'Dexrazoxanum', 'Dexrazoxanum [INN-Latin]', 'Dexrazoxano [INN-Spanish]', 'ADR-529', ""(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione"", 'Razoxane, (s)-', '4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione', 'ADR 529', '(+)-dexrazoxane', 'ICRF 187', 'Razoxane, d-', '(+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane', 'Dexrazone', 'NSC-169780', 'CHEBI:50223', 'HSDB 7319', 'Desrazoxane', 'BRN 5759131', 'CCRIS 9394', ""2,6-Piperazinedione, 4,4'-[(1S)-1-methyl-1,2-ethanediyl]bis-"", 'UNII-048L81261F', 'NSC169780', ""2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-, (S)-"", '048L81261F', 'DTXSID3040647', '(+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane', ""2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-, (+)-"", ""2,6-Piperazinedione, 4,4'-propylenedi-, (+)-"", 'NSC 169780', '(S)-(+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane', ""4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione"", 'MFCD00866449', 'Razoxanum [INN-Latin]', 'Razoxana [INN-Spanish]', '4-[(2S)-1-(3,5-dioxopiperazin-1-yl)propan-2-yl]piperazine-2,6-dione', 'Dexrazoxanum (INN-Latin)', 'Razoxane, (S)-Isomer', 'Dexrazoxano (INN-Spanish)', '(S)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane', 'DEXRAZOXANE (MART.)', 'DEXRAZOXANE [MART.]', 'DTXCID1020647', 'CAS-24584-09-6', 'SR-01000883995', 'Soluble ICRF (L-isosomer)', 'Dexrazoxan', 'Dexrazoxane [USAN:INN:BAN]', 'Dexrazoxane?', '4-((2S)-2-(3,5-dioxopiperazin-1-yl)propyl)piperazine-2,6-dione', 'NCGC00164737-01', 'Dexrazoxane- Bio-X', 'Razoxane (+)-form', 'DEXRAZOXANE [INN]', 'DEXRAZOXANE [JAN]', 'DEXRAZOXANE [HSDB]', 'DEXRAZOXANE [USAN]', 'Soluble ICRF (L-isomer)', 'DEXRAZOXANE [VANDF]', 'CHEMBL1738', 'SCHEMBL18400', 'DEXRAZOXANE [WHO-DD]', 'MLS006010158', 'BIDD:GT0068', 'Dexrazoxane (JAN/USAN/INN)', 'DEXRAZOXANE [EMA EPAR]', 'GTPL7330', 'Dexrazoxane, >=95% (HPLC)', ""(S)-4,4'-(Propane-1,2-diyl)-bis(piperazine-2,6-dione)"", 'V03AF02', 'RAZOXANE (+)-FORM [MI]', 'AMY39004', 'HY-B0581', 'Tox21_112256', ""2, 4,4'-propylenedi-, (+)-"", 'BDBM50586360', 's5651', 'AKOS015896392', 'Tox21_112256_1', '(+)-1,5-dioxopiperazin-1-yl)propane', 'CCG-267131', 'DB00380', 'DS-1394', 'NCGC00263544-01', 'NCGC00263544-02', 'BD164365', 'Dexrazoxane, analytical reference material', 'NCI60_001367', 'SMR002529680', '(S)-(+)-1,5-dioxopiperazin-1-yl)propane', 'D4227', 'NS00073041', ""2,6-Piperazinedione, 4,4'propylenedi-,(P)-"", 'D03730', 'AB01273932-01', 'AB01273932-02', 'AB01273932_03', 'EN300-7356981', ""2, 6-Piperazinedione, 4,4'-propylenedi-, (P)-"", ""2,4,4'-[(1S)-1-methyl-1,2-ethanediyl]bis-"", 'A817380', 'Q524995', ""2,4,4'-(1-methyl-1,2-ethanediyl)bis-, (S)-"", 'J-015579', 'J-520219', 'SR-01000883995-1', 'SR-01000883995-2', 'SR-01000883995-5', ""(S)-4,4'-(propane-1,2-diyl)dipiperazine-2,6-dione"", 'BRD-K07265709-003-01-5', ""4,4'-[(2S)-1,2-Propanediyl]di(2,6-piperazinedione)"", ""(2S)-4,4'-(Propane-1,2-diyl)bis(piperazine-2,6-dione)"", ""4,4'-[(1S)-1-Methyl-1,2-ethanediyl]bis-2,6-piperazinedione"", ""(+)-(S)-4,4'-(1-Methyl-1,2-ethanediyl)di(2,6-piperazinedione)"", ""2,6-Piperazinedione, 4, 4'-(1-methyl-1,2-ethanediyl)bis-, (S)-"", ""2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-,(S)-"", '6-hydroxy-4-[(2S)-2-(5-hydroxy-3-oxo-1,2,3,6-tetrahydropyrazin-1-yl)propyl]-2,3,4,5-tetrahydropyrazin-2-one', 'Dexrazoxane ((S)-Razoxane)', '149003-01-0', 'Dexrazoxane (hydrochloride)', 'Dexrazoxane hydrochloride', 'Dexrazoxane HCl', 'Totect', 'Cardioxan', 'Savene', 'ADR-529 hydrochloride', 'ICRF-187 hydrochloride', '1263283-43-7', '(+)-Razoxane hydrochloride', 'Razoxane hydrochloride, (S)-', '4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione hydrochloride', 'Dexrazoxane hydrochloride [VANDF]', 'Dexrazoxane hydrochloride [WHO-DD]', ""2,6-Piperazinedione, 4,4'-((1S)-1-methyl-1,2-ethanediyl)bis-, hydrochloride (1:1)"", 'Razoxane (+)-form hydrochloride [MI]', 'Dexrazoxane hydrochloride [ORANGE BOOK]', 'Dexrazoxane HCl (ICRF-187, ADR-529)', '5346058Q7S', ""(S)-4,4'-(propane-1,2-diyl)bis(piperazine-2,6-dione) hydrochloride"", ""2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-, hydrochloride, (S)-"", 'CHEBI:50224', 'ICRF 187 hydrochloride', 'TopoTect', 'UNII-5346058Q7S', 'Zinecard (TN)', ""(S)-4,4'-(1-Methyl-1,2-ethanediyl)bis-2,6-piperazinedione hydrochloride"", 'Savene (TN)', 'Totect (TN)', 'Cardioxane hydrochloride', 'SCHEMBL18188', 'CHEMBL1200778', 'DTXSID60164152', '4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione;hydrochloride', 'ICRF-187 (hydrochloride);ADR-529 (hydrochloride);NSC-169780 (hydrochloride)', 'KDX-0811', 's1222', 'AKOS015900046', 'AC-9014', 'CCG-267515', 'AS-16976', 'Dexrazoxane HCl (ICRF-187; ADR-529)', 'SW220147-1', 'C72836', 'D07807', 'Dexrazoxane hydrochloride (ICRF-187, ADR-529)', 'Q27121988', 'Dexrazoxane', 'Dexrazoxane (hydrochloride)', '149003-01-0']"	268.117155	-2.708299999999996	positive	mcebio	pluskal_mce_1D3_L16_id
ISAVYTVYFVQUDY-UHFFFAOYSA-N	ISAVYTVYFVQUDY	CC(C)(C)CC(C)(C)c1ccc(O)cc1	CC(C)(C)CC(C)(C)c1ccc(O)cc1	4-tert-Octylphenol	"['4-tert-Octylphenol', '140-66-9', '4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL', '4-(2,4,4-trimethylpentan-2-yl)phenol', '4-t-Octylphenol', 'p-tert-Octylphenol', 'Phenol, 4-(1,1,3,3-tetramethylbutyl)-', 'p-Terc.oktylfenol', 'para-tert-Octylphenol', 'p-(1,1,3,3-Tetramethylbutyl)phenol', 'Phenol, p-(tert-octyl)-', 'p-Octylphenol (VAN)', 'P-T-Octylphenol', 'Phenol, p-(1,1,3,3-tetramethylbutyl)-', 'HSDB 5411', 'UNII-IOY9FVU3J3', 'IOY9FVU3J3', 'NSC 5427', 'EINECS 205-426-2', 'Tyloxapol', 'BRN 0513992', 'CCRIS 8947', 'DTXSID9022360', 'AI3-10011', ""p-(1',1',3',3'-Tetramethylbutyl)fenol"", 'NSC-5427', 'NSC-7248', 'tert-Octylphenol, flaked', 'p-(1,1,3,3-tetramethylbutyl)-phenol', '4-(TERT-OCTYL)PHENOL', 'OCTYLPHENOL, 4-TERT-', 'CHEMBL259327', 'DTXCID602360', 'CHEBI:34445', 'EC 205-426-2', '4-06-00-03484 (Beilstein Handbook Reference)', 'MFCD00002368', 'NCGC00164127-02', 'NCGC00164127-03', ""p-(1',1',3',3'-Tetramethylbutyl)phenol"", '4-(2,4,4-TRIMETHYL-2-PENTANYL)PHENOL', 'p-(1,3,3-Tetramethylbutyl)phenol', '4-(1,3,3-Tetramethylbutyl)phenol', 'p-terc.Oktylfenol [Czech]', ""p-(1',3',3'-Tetramethylbutyl)phenol"", 'CAS-140-66-9', 'p-(tert-octyl)phenol', '4-tertiary-octylphenol', 'WLN: QR DX1 & 1 & 1X1 & 1 & 1', 'Octylphenol pt', '4mga', '27L', 'p-tert.-octylphenol', '4-tert-octyl-phenol', '4-tert.-octylphenol', 'p-(Tert-octyl)-Phenol', 'para-tert.-octyl phenol', 'p-Terc.oktylfenol(Czech)', '4-tert-Octylphenol, 97%', 'SCHEMBL10141', 'BIDD:ER0044', 'NSC5427', 'NSC7248', 'HY-B1941', 'Tox21_112084', 'Tox21_400011', 'BDBM50423506', 'AKOS005516422', 'Tox21_112084_1', 'CCG-275197', '4-(1,1,3,3-tetramethylbutyl)-phenol', '4-tert-Octylphenol, analytical standard', 'NCGC00164127-01', 'NCGC00164127-04', 'NCGC00164127-05', 'NCGC00164127-06', 'NCGC00164127-07', 'NCGC00181157-01', '4-(1,1,3,3-tetramethyl-butyl)-phenol', 'VS-08533', 'Phenol, p- (1,1,3,3-tetramethylbutyl)-', 'CS-0013994', 'NS00008649', ""p-(1',1',3', 3'-Tetramethylbutyl)phenol"", 'Phenol, 4- (1,1,3,3-tetramethylbutyl)-', 'T0144', 'EN300-20811', 'E77202', 'SR-01000944308', 'J-523827', 'SR-01000944308-2', 'W-108198', '4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL [HSDB]', 'BRD-K64273664-001-01-6', 'Q15632771', '4-(1,1,3,3-Tetramethylbutyl)phenol (ACD/Name 4.0)', 'Z104483006', '4-tert-Octylphenol, certified reference material, TraceCERT(R)', 'InChI=1/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H', '4-(1,1,3,3-TetraMethyl-Butyl)Phenol', 'BBL027379', 'STK594853', 'DB-063344', 'FT-0616437', 'FT-0673243', '25301-02-4', 'Macrocyclon', 'Tyloxypal', 'Triton WR-1339', 'Superinone', 'Alevaire', 'NSC90255', 'formaldehyde;oxirane;4-(2,4,4-trimethylpentan-2-yl)phenol', 'Triton A-20', 'Superiuone', 'component of Alevaire', 'formaldehyde; oxirane; 4-(1,1,3,3-tetramethylbutyl)phenol', 'SCHEMBL181284', 'DTXSID30179950', 'CHEBI:141517', 'NSC-90255', 'AKOS026749862', 'Formaldehyde,1,3,3-tetra methylbutyl)phenol', 'AB01563398_01', 'Q7860340', 'WLN: /QR DX1&1&1X1&1&1/ &/*O2*/ &/*O1*/', '4-tert-Octylphenol', 'Tyloxapol', '25301-02-4']"	206.167065	3.5888800000000023	missing	mcebio	pluskal_mce_1D3_L16_id
WBWWGRHZICKQGZ-FBJWDKEHSA-N	WBWWGRHZICKQGZ	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	SCHEMBL3706	['SCHEMBL3706', 'CHEMBL2220197', '2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid', '345909-26-4', 'Taurocholic acid (sodium salt hydrate)', 'Sodium taurocholate hydrate;N-Choloyltaurine (sodium salt hydrate)', 'Sodium;2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;dihydrate', 'SCHEMBL3706', 'Taurocholic acid (sodium salt hydrate)', '345909-26-4']	515.291674	2.368100000000001	both	mcebio	pluskal_mce_1D3_L16_id
HDHDTKMUACZDAA-PHNIDTBTSA-N	HDHDTKMUACZDAA	CC(=O)NC(CCCN=C(N)N)C(=O)NC1CSSCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(C)NC1=O	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](C)NC1=O	Setmelanotide	['Setmelanotide', '920014-72-8', 'RM-493', 'BIM-22493', 'Setmelanotide acetate', 'UNII-N7T15V1FUY', 'N7T15V1FUY', '(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide', '1504602-49-6', 'L-Cysteinamide, N2-acetyl-L-arginyl-L-cysteinyl-D-alanyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, cyclic (2->8)-disulfide', 'Setmelanotide [USAN:INN]', 'Setmelanotida', 'Setmelanotidum', 'Setmelanotide [USAN]', 'Setmelanotide (RM-493)', 'SETMELANOTIDE [INN]', 'SETMELANOTIDE [WHO-DD]', 'GTPL9272', 'CHEMBL3301624', 'SCHEMBL21840385', 'EX-A5542', 'BDBM50581319', 'AT23144', 'CS-6399', 'DB11700', 'IRC-022493', 'HY-19870', 'Q21098917', 'RM-493; BIM-22493; IRC-022493', 'N2-acetyl-L-arginyl-L-cysteinyl-D-alanyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-L-cysteinamide, cyclic (2-8)-disulfide', 'Setmelanotide (acetate)', 'AT23145', 'Setmelanotide', 'Setmelanotide (acetate)', '1504602-49-6']	1116.485808	-3.767950000000016	missing	mcebio	pluskal_mce_1D3_L17_id
NSGCLTHKBMQHCS-JZMHVEKSSA-N	NSGCLTHKBMQHCS	O=C1C(=C(O)C=Cc2ccc(O)cc2)C(=O)C(O)(OC2OC(CO)C(O)C(O)C2O)C(=O)C1CC1=C(O)C(=C(O)C=Cc2ccc(O)cc2)C(=O)C(O)(OC2OC(CO)C(O)C(O)C2O)C1=O	O=C1/C(=C(O)\C=C\c2ccc(O)cc2)C(=O)C(O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C1CC1=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C(O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	NSGCLTHKBMQHCS-JZMHVEKSSA-N	['NSGCLTHKBMQHCS-JZMHVEKSSA-N', '1401-20-3', 'Safflower yellow', 'NSGCLTHKBMQHCS-JZMHVEKSSA-N', 'Safflower yellow', '1401-20-3']	944.222252	-4.884339999999986	missing	mcebio	pluskal_mce_1D3_L17_id
KUXGUCNZFCVULO-UHFFFAOYSA-N	KUXGUCNZFCVULO	CCCCCCCCCc1ccc(OCCO)cc1	CCCCCCCCCc1ccc(OCCO)cc1	Nonoxinol	['Nonoxinol', '2-(4-nonylphenoxy)ethanol', '26027-38-3', '104-35-8', '2-(p-Nonylphenoxy)ethanol', 'Nonoxynols', '127087-87-0', '4-Nonyl Phenol Monoethoxylate', 'Ethanol, 2-(4-nonylphenoxy)-', 'NONOXYNOL', '4-Nonylphenol-mono-ethoxylate', '68131-40-8', '4-Nonylphenol Monoethoxylate', '2-(4-nonylphenoxy)ethan-1-ol', '4-nonylphenol ethoxylate', 'ZMD36H3ESX', '96827-63-3', '4-Nonyl Phenol Monoethoxylate-d4', 'Nonoxynol 10', 'Delfen (TN)', 'Nonoxynol 9 (USP)', 'Type NP-7', 'Nonoxynol 4 (USAN)', 'Nonoxynol-1 [INCI]', 'ETHYLENE GLYCOL P-NONYLPHENYL ETHER', 'NPEO1', 'Nonylphenol-1-ethoxylate', 'Nonoxynol 15 (USAN)', 'Nonoxynol 30 (USAN)', 'UNII-ZMD36H3ESX', 'Nonidet P 40 Substitute', 'SCHEMBL198140', '4-n-Nonylphenol-mono-ethoxylate', 'CHEMBL1797943', 'DTXSID4058601', '(oxyeth-ylene) nonylphenyl ether', 'CHEBI:53774', '4-Nonylphenol branched ethoxylated', 'AKOS026749958', 'ETHANOL, 2-(P-NONYLPHENOXY)-', 'NS00005486', 'D06490', 'F85204', 'J-001157', '4-n-Nonylphenol-mono-ethoxylate 10 microg/mL in Acetone', '4-n-Nonylphenol-mono-ethoxylate 10 microg/mL in Methanol', 'FT-0673037', '4-Nonylphenol-mono-ethoxylate 10 microg/mL in Acetone', '4-Nonylphenol-mono-ethoxylate 10 microg/mL in Methanol', '4-Nonylphenol polyethoxylate', 'Nonoxinol', '4-Nonylphenol polyethoxylate', '26027-38-3']	264.20893	3.833680000000003	missing	mcebio	pluskal_mce_1D3_L17_id
WHGYBXFWUBPSRW-DLQLNTFASA-N	WHGYBXFWUBPSRW	OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O	OC[C@H]1O[C@@H]2O[C@H]3C(O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]5C(O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	SBE-beta-CD	['SBE-beta-CD', '182410-00-0', 'SBE-beta-CD', 'SBE-beta-CD', '182410-00-0']	1134.369764	-15.230600000000033	missing	mcebio	pluskal_mce_1D3_L17_id
GYFRQCMDLBNZSF-UHFFFAOYSA-N	GYFRQCMDLBNZSF	CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12	CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12	RG7800	['RG7800', '1449598-06-4', '2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-7-(1-methylpiperidin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one', 'CHEMBL4459971', '2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one', 'RO6885247', '2-{4-ETHYL-6-METHYLPYRAZOLO[1,5-A]PYRAZIN-2-YL}-9-METHYL-7-(1-METHYLPIPERIDIN-4-YL)PYRIDO[1,2-A]PYRIMIDIN-4-ONE', 'SCHEMBL15176425', 'BCP31361', 'EX-A2562', 'ZHC59806', 'BDBM50520671', 'MFCD31382130', 's6692', 'AKOS040736642', 'CS-6478', 'AC-36143', 'MS-27254', 'DB-163205', 'HY-101792', 'RG7800(RO6885247)', 'RO-6885247', 'RO6885247; RG7800', 'RG-7800; RG 7800; RO6885247; RO-6885247; RO 6885247', 'B0084-475457', 'RG7800 hydrochloride', 'RG7800', 'RG7800 hydrochloride', None]	416.23246	3.2652500000000018	positive	mcebio	pluskal_mce_1D3_L17_id
JYJIGFIDKWBXDU-MNNPPOADSA-N	JYJIGFIDKWBXDU	OCC1OC(OC2(COC3(COC4(COC5(COC6(COC7(COC8(COC9(COC%10(COC%11(COC%12(COC%13(COC%14(COC%15(COC%16(COC%17(COC%18(COC%19(COC%20(COC%21(COC%22(COC%23(COC%24(COC%25(COC%26(COC%27(COC%28(COC%29(COC%30(COC%31(COC%32(COC%33(COC%34(COC%35(COC%36(COC%37(COC%38(CO)OC(CO)C(O)C%38O)OC(CO)C(O)C%37O)OC(CO)C(O)C%36O)OC(CO)C(O)C%35O)OC(CO)C(O)C%34O)OC(CO)C(O)C%33O)OC(CO)C(O)C%32O)OC(CO)C(O)C%31O)OC(CO)C(O)C%30O)OC(CO)C(O)C%29O)OC(CO)C(O)C%28O)OC(CO)C(O)C%27O)OC(CO)C(O)C%26O)OC(CO)C(O)C%25O)OC(CO)C(O)C%24O)OC(CO)C(O)C%23O)OC(CO)C(O)C%22O)OC(CO)C(O)C%21O)OC(CO)C(O)C%20O)OC(CO)C(O)C%19O)OC(CO)C(O)C%18O)OC(CO)C(O)C%17O)OC(CO)C(O)C%16O)OC(CO)C(O)C%15O)OC(CO)C(O)C%14O)OC(CO)C(O)C%13O)OC(CO)C(O)C%12O)OC(CO)C(O)C%11O)OC(CO)C(O)C%10O)OC(CO)C(O)C9O)OC(CO)C(O)C8O)OC(CO)C(O)C7O)OC(CO)C(O)C6O)OC(CO)C(O)C5O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(OC[C@@]8(OC[C@@]9(OC[C@@]%10(OC[C@@]%11(OC[C@@]%12(OC[C@@]%13(OC[C@@]%14(OC[C@@]%15(OC[C@@]%16(OC[C@@]%17(OC[C@@]%18(OC[C@@]%19(OC[C@@]%20(OC[C@@]%21(OC[C@@]%22(OC[C@@]%23(OC[C@@]%24(OC[C@@]%25(OC[C@@]%26(OC[C@@]%27(OC[C@@]%28(OC[C@@]%29(OC[C@@]%30(OC[C@@]%31(OC[C@@]%32(OC[C@@]%33(OC[C@@]%34(OC[C@@]%35(OC[C@@]%36(OC[C@@]%37(O[C@H]%38O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%38O)O[C@H](CO)[C@@H](O)[C@@H]%37O)O[C@H](CO)[C@@H](O)[C@@H]%36O)O[C@H](CO)[C@@H](O)[C@@H]%35O)O[C@H](CO)[C@@H](O)[C@@H]%34O)O[C@H](CO)[C@@H](O)[C@@H]%33O)O[C@H](CO)[C@@H](O)[C@@H]%32O)O[C@H](CO)[C@@H](O)[C@@H]%31O)O[C@H](CO)[C@@H](O)[C@@H]%30O)O[C@H](CO)[C@@H](O)[C@@H]%29O)O[C@H](CO)[C@@H](O)[C@@H]%28O)O[C@H](CO)[C@@H](O)[C@@H]%27O)O[C@H](CO)[C@@H](O)[C@@H]%26O)O[C@H](CO)[C@@H](O)[C@@H]%25O)O[C@H](CO)[C@@H](O)[C@@H]%24O)O[C@H](CO)[C@@H](O)[C@@H]%23O)O[C@H](CO)[C@@H](O)[C@@H]%22O)O[C@H](CO)[C@@H](O)[C@@H]%21O)O[C@H](CO)[C@@H](O)[C@@H]%20O)O[C@H](CO)[C@@H](O)[C@@H]%19O)O[C@H](CO)[C@@H](O)[C@@H]%18O)O[C@H](CO)[C@@H](O)[C@@H]%17O)O[C@H](CO)[C@@H](O)[C@@H]%16O)O[C@H](CO)[C@@H](O)[C@@H]%15O)O[C@H](CO)[C@@H](O)[C@@H]%14O)O[C@H](CO)[C@@H](O)[C@@H]%13O)O[C@H](CO)[C@@H](O)[C@@H]%12O)O[C@H](CO)[C@@H](O)[C@@H]%11O)O[C@H](CO)[C@@H](O)[C@@H]%10O)O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@H](CO)[C@@H](O)[C@@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	EINECS 232-684-3	['EINECS 232-684-3', 'Inulin [USP:BAN]', 'AI3-19506', 'Inulin and sodium chloride', 'UNII-JOS53KRJ01', 'Inulin-oligofructose enriched', 'JOS53KRJ01', 'JYJIGFIDKWBXDU-MNNPPOADSA-N', 'DB00638', 'NS00122726', 'Agave Inulin', 'Inulin Powder', 'Inulin - Liquid', 'Liquid Agave Inulin', '9005-80-5', 'Inulin', 'EINECS 232-684-3', 'Inulin', '9005-80-5']	6176.017855	-83.66679999999921	missing	mcebio	pluskal_mce_1D3_L17_id
FINHMKGKINIASC-UHFFFAOYSA-N	FINHMKGKINIASC	Cc1c(C)nc(C)c(C)n1	Cc1c(C)nc(C)c(C)n1	2,3,5,6-Tetramethylpyrazine	['2,3,5,6-Tetramethylpyrazine', 'TETRAMETHYLPYRAZINE', '1124-11-4', 'Ligustrazine', 'Pyrazine, tetramethyl-', 'Bs factor', 'Tetrapyrazine', 'Tetramethylpyrazin', 'Chuanxiongzine', 'Liqustrazine', 'Ligustizine', '2,3,5,6-Tetramethyl pyrazine', 'chuanxingzine', 'FEMA No. 3237', '2,3,5,6,-Tetramethyl-1,4-pyrazine', 'MFCD00006146', 'V80F4IA5XG', 'MLS000069594', 'DTXSID6047070', 'FEMA 3237', 'Pyrazine, 2,3,5,6-tetramethyl-', 'NSC-36080', 'NSC-46451', 'SMR000059042', '2,5,6-Tetramethylpyrazine', 'TMPZ', 'EINECS 214-391-2', 'NSC 36080', 'NSC 46451', 'UNII-V80F4IA5XG', '2,3,5,6-Tetramethylpyrazine (natural)', 'Ligustrazin', 'CHUANXIONGQIN', 'Opera_ID_849', 'TMP?', 'SCHEMBL77624', 'LIGUSTRAZINE [WHO-DD]', 'CHEMBL303697', '2,3,5,6-Tetramethyl-pyrazine', 'DTXCID4027070', 'FINHMKGKINIASC-UHFFFAOYSA-', 'CHEBI:133246', 'Pyrazine, 2,3,5,6-tetramethyl', 'HMS2235K03', 'HMS3371J08', 'HY-N0264', 'NSC36080', 'NSC46451', 'Tox21_302313', 's3956', '2,3,5,6-Tetramethylpyrazine, 98%', 'AKOS003398567', 'CCG-207974', 'CS-W023183', 'NCGC00247063-01', 'NCGC00256097-01', 'AC-10515', 'AC-34076', 'AS-13206', 'SY011353', 'CAS-1124-11-4', '2,3,5,6-TETRAMETHYLPYRAZINE [FCC]', 'AM20070299', 'FT-0609443', 'NS00013238', 'T0972', '2,3,5,6-TETRAMETHYLPYRAZINE [FHFI]', '2,3,5,6-Tetramethylpyrazine, >=98%, FG', 'EN300-113945', 'F11202', '2,3,5,6-Tetramethylpyrazine, analytical standard', 'A802574', 'AC-907/25014219', 'Q-100069', '2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG', 'Q11319317', 'Z1741976694', '2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%', 'InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3', 'Nat.2,3,5,6-Tetramethylpyrazine', 'BBL012277', 'STL163591', 'DB-003786', '76494-51-4', 'Ligustrazine (hydrochloride)', 'Ligustrazine hydrochloride', 'Ligustrazine HCl', '2,3,5,6-tetramethylpyrazine hydrochloride', '2,3,5,6-tetramethylpyrazine;hydrochloride', 'tetramethylpyrazine hydrochloride', '126400-81-5', 'chuanxiongzine hydrochloride', '7YYD00RL0S', 'Ligustrazine hydrochloride [WHO-DD]', 'PYRAZINE, TETRAMETHYL-, MONOHYDROCHLORIDE', 'Pyrazine, 2,3,5,6-tetramethyl-, hydrochloride (1:1)', 'Chuanxiongzine hydrochloride;Tetramethylpyrazine hydrochloride', 'Pyrazine, tetramethyl-, hydrochloride', 'Tetrapyrazine HCl', 'Tetramethylpyrazine HCl', 'UNII-7YYD00RL0S', 'SCHEMBL583535', 'CHEMBL1939729', 'Ligustrazine Hydrochloride ,(S)', 'DTXSID20997867', 'MFCD01109103', 's3775', 'AKOS006227644', 'AC-8350', 'CCG-266378', 'AS-16022', '2,3,5,6-tetramethylpyrazine,hydrochloride', 'FT-0651691', 'Tetramethylpyrazine--hydrogen chloride (1/1)', 'EN300-7512774', 'Ligustrazine Hydrochloride pound>>Chuanxiongzine hydrochloride', '2,3,5,6-Tetramethylpyrazine', 'Ligustrazine (hydrochloride)', '76494-51-4']	136.100048	1.49144	positive	mcebio	pluskal_mce_1D3_L17_id
ZMZHTFWPAUPDMZ-UHFFFAOYSA-N	ZMZHTFWPAUPDMZ	COCCOC(=O)CCC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C	COCCOC(=O)CCC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C	TPGS-750-M	['TPGS-750-M', '1309573-60-1', 'DTXSID301100600', 'AKOS040744225', 'Poly(oxy-1,2-ethanediyl), I+/--[4-[[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl]oxy]-1,4-dioxobutyl]-I-methoxy-', 'Poly(oxy-1,2-ethanediyl),alpha-[4-[[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl]oxy]-1,4-dioxobutyl]-omega-methoxy-Polymer', 'DL-alpha-Tocopherol methoxypolyethylene glycol succinate', 'TPGS-750-M', 'DL-alpha-Tocopherol methoxypolyethylene glycol succinate', '1309573-60-1']	588.43899	7.86620000000001	missing	mcebio	pluskal_mce_1D3_L17_id
KXKPYJOVDUMHGS-OSRGNVMNSA-N	KXKPYJOVDUMHGS	CC(=O)NC1C(O)OC(OS(=O)(=O)O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O	CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](OS(=O)(=O)O)O[C@H]1O	Chondroitin sulfate	['Chondroitin sulfate', '9007-28-7', 'Chondroitine sulfate', 'Sodium chondroitin sulfate', '39455-18-0', 'Chondroitin 4-sulfate', 'chondroitin sulfate C', '25322-46-7', '(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', 'Chondroitin, hydrogen sulfate', 'Condrosulf', '(2S,3S,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-sulfooxy-4-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid', 'Chondroitinsulfate C', 'Chondroitin 4-sulfate sodium salt', 'Chondroitin 4 and 6 sulfate', 'Chondron', 'Structum', 'Gepan', 'Uropol S', 'Chondroitin, 6-(hydrogen sulfate)', 'EINECS 246-844-5', 'UNII-7LWQ6472SP', '7LWQ6472SP', 'SCHEMBL4577901', 'KXKPYJOVDUMHGS-OSRGNVMNSA-N', 'DTXSID601017238', 'Chondroitin sulfate A sodium salt - Average MW 10,000 - 30,000', 'Chondroitin sulfate A sodium salt - Average MW 20,000 - 30,000', 'AKOS015896487', 'ND 3482', 'YC15288', 'YC31416', 'NCGC00390235-01', 'YC165869', 'YC178504', 'Chondroitin, hydrogen sulfate, sodium salt', 'NS00014054', 'D85172', 'A843439', 'Chondroitin sulfate A sodium salt - 90%, from Bovine Cartilage', 'Chondroitin sulfate A sodium salt - Average MW 10,000 - 50,000', '(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-bis(oxidanyl)-6-sulfooxy-oxan-4-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid', '(2S,3S,4S,5R,6R)-6-{[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid', 'Chondroitin sulfuric acid', 'Chondrotin Sulfate', 'Chicken Chondroitin Sulfate', 'Bovine Chondroitin Sulfate 90%', 'Chondroitin (sulfate)', 'Chondroitin sulfate', 'Chondroitin (sulfate)', '9007-28-7']	463.06319	-5.376499999999993	missing	mcebio	pluskal_mce_1D3_L17_id
IMQLKJBTEOYOSI-UHFFFAOYSA-N	IMQLKJBTEOYOSI	O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	Phytic acid	['Phytic acid', '83-86-3', 'Fytic acid', 'Phytate', 'Inositol hexaphosphate', 'Alkalovert', 'myo-inositol hexakisphosphate', 'myo-Inositol hexaphosphate', 'Alkovert', 'Phytine', 'Acide fytique', 'Acidum fyticum', 'Acido fitico', 'Exfoderm', 'myo-Inositol, hexakis(dihydrogen phosphate)', 'myo-Inosistol hexakisphosphate', 'inositol hexakisphosphate', '(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate', 'Inositol hexaphosphoric acid', 'CCRIS 4513', 'inositolhexaphosphoric acid', 'myo-inositol hexakis(dihydrogen phosphate)', 'Dermofeel pa-3', 'Saeure des phytins', 'Phytin', 'Fytic acid [INN]', '1D-myo-inositol hexakisphosphate', 'Inositol 1,2,3,4,5,6-hexakisphosphate', 'CHEBI:17401', 'Inosithexaphosphorsaeure', 'myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate)', 'NSC-269896', '7IGF0S7R8I', 'INOSITOL, HEXAKIS(DIHYDROGEN PHOSPHATE), myo-', 'IP6', 'myo-Inositol 1,2,3,4,5,6-hexakisphosphate', 'D-chiro inositol hexakisphosphate', 'D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate', '1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate', 'Phyton', 'NSC269896', 'Phytic acid (potassium)', 'Phyticacid', 'Saure des phytins', 'rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexakis(dihydrogen phosphate)', 'Saure des phytins [German]', 'Acide fytique [INN-French]', 'Acido fitico [INN-Spanish]', 'Acidum fyticum [INN-Latin]', 'IHP', 'Inosithexaphosphorsaure', 'Inosithexaphosphorsaure [German]', 'EINECS 201-506-6', 'meso-Inositol hexaphosphate', 'UNII-7IGF0S7R8I', 'Inositol hexakis(phosphate)', 'NSC 269896', 'myo-Inositol hexakis(phosphate)', 'hexasodium-phytate', 'Phytic Acid (~50% in water)', '1zsh', '(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(dihydrogen phosphate)', '1bq3', 'Hexakis(dihydrogen phosphate) myo-inositol', 'Phytic acid (dry powder)', 'PHYTIC ACID [MI]', 'Epitope ID:144992', 'Phytic Acid Potassium Salt', 'PHYTIC ACID [INCI]', 'FYTIC ACID [MART.]', 'SCHEMBL19249', 'FYTIC ACID [WHO-DD]', 'SCHEMBL136587', 'IP-6', 'SCHEMBL1681470', 'SCHEMBL1681701', 'SCHEMBL1682030', 'SCHEMBL9164308', 'SCHEMBL9741350', 'CHEMBL1233511', 'CHEMBL2005481', 'SCHEMBL12137150', 'SCHEMBL12138455', 'SCHEMBL12549553', 'SCHEMBL15374707', 'SCHEMBL17006482', 'diphosphoinositol tetrakisphosphate', 'DTXSID00861653', 'DTXSID40889331', 'CHEBI:187038', 'IMQLKJBTEOYOSI-OBXALCGXSA-N', 'HY-N0814', 'MFCD00082309', 's3793', 'AKOS015856604', 'AKOS015901448', 'AC-8037', 'CCG-270338', 'CS-6330', 'DB14981', 'D-myo-Inositol 1,2,3,4,5,6-Hexakisphosphate Sodium Salt Hydrate, Zea mays (>85% purity)', 'NCGC00483012-01', '33705-24-7', 'E391', 'FS-10465', 'NCI60_002200', 'NCI60_038627', 'PD006549', 'PD008378', 'PD054429', 'NS00007450', 'NS00122262', 'P0409', 'D-myo-Inositol-1,2,3,4,5,6-hexaphosphate', 'C01204', 'inositol polyphosphate, inositol hexakisphosphate', 'A840671', 'EN300-19650970', 'Q409679', 'SR-01000944523', 'Phytic Acid (ca. 50% in Water, ca. 1.1mol/L)', 'Q-201578', 'SR-01000944523-1', '{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid', 'cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]', 'Phosphoric acid mono-(2,3,4,5,6-pentakis-phosphonooxy-cyclohexyl) ester', '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]', '{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid', 'MYO-INOSITOL HEXAKISPHOSPHATE; INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE', 'MYO-INOSITOL, 1,2,3,4,5,6-HEXAKIS(DIHYDROGEN PHOSPHATE),60% IN WATER', 'rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexaylhexakis(dihydrogenphosphate)', '1,2,3,4,5,6-cyclohexanehexol, hexakis(dihydrogen phosphate), (1alpha,2alpha,3alpha,4beta,5alpha,6beta)-', 'Phytic Acid Powder', 'neo-Inositol hexaphosphate', 'scyllo-Inositol hexaphosphate', 'D-chiro-Inositol hexaphosphate', 'myo-inositol hexaphosphoric acid', 'Inositol Hexaphosporic Acid, Hexaphosphate', 'FT-0600486', 'FT-0689105', 'A14529', '123408-98-0', 'Phytic acid (dodecasodium salt hydrate)', 'Phytic acid dodecasodium salt hydrate', 'Phytic acid dodecasodium salt xhydrate', 'Phytic acid (sodium salt)', 'MYO-INOSITOL HEXAKIS(DIHYDROGEN PHOSPHATE), DODECASODIUM SALT HYDRATE', 'dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate', '14306-25-3', 'myo-Inositol, hexakis(dihydrogen phosphate) (sodium salt);Inositol hexaphosphate (sodium salt)', 'myo-Inositol, hexakis(dihydrogen phosphate) (dodecasodium salt hydrate);Inositol hexaphosphate (dodecasodium salt hydrate)', 'Phyticaciddodecasodiumsaltxhydrate', 'DTXSID60718694', 'AKOS015912262', 'AKOS025310106', 'dodecasodium,(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate,hydrate', 'AS-80066', 'Myo-inositol hexakis(dihydrogen phosphate),dodecasodium salt hydrate', 'Sodium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)--water (12/1/1)', 'dodecasodium hydrate (1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate', 'Phytic acid', 'Phytic acid (dodecasodium salt hydrate)', '123408-98-0']	659.861371	-3.132600000000001	missing	mcebio	pluskal_mce_1D3_L18_id
GRSZFWQUAKGDAV-KQYNXXCUSA-N	GRSZFWQUAKGDAV	O=c1nc[nH]c2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O	O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	352195-40-5	"['352195-40-5', 'Ionisine ´5-monophosphate (disodium salt hydrate)', ""5'-Inosinic acid disodium salt hydrate"", ""Disodium 5'-inosinate monohydrate"", ""Inosine 5'-monophosphate disodium salt hydrate"", 'KZ6R6P2Y0B', ""Inosine 5'-phosphate disodium monohydrate"", ""5'-Inosinic acid disodium hydrate"", ""5'-Inosinic acid, sodium salt, hydrate (1:2:1)"", '1192013-78-7', 'MFCD00150372', ""Inosine 5'-monophosphate disodium salt xhydrate"", ""5'-IMP-Na2"", 'disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate;hydrate', 'UNII-KZ6R6P2Y0B', ""Inosine-5'-monophosphoric acid disodium salt hydrate"", 'AKOS025312545', 'AKOS025404037', ""natrium-inosin-5'-mono-phosphat-hydrat"", 'D78192', ""Inosine-5'-monophosphate disodium salt hydrate"", ""Inosine 5'-monophosphate (disodium salt hydrate)"", 'A852120', 'Q27282520', '5mu-Inosinic acid hydrate disodium salt,i-5mu-p,imp,inosinic acid', 'sodium ((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl phosphate hydrate', 'sodium ((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9(6H)-yl)tetrahydrofuran-2-yl)methyl phosphate hydrate', '352195-40-5', 'Ionisine ´5-monophosphate (disodium salt hydrate)', '352195-40-5']"	348.0471	-1.6804300000000008	negative	mcebio	pluskal_mce_1D3_L18_id
TXXWBTOATXBWDR-UHFFFAOYSA-N	TXXWBTOATXBWDR	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	111-18-2	"['111-18-2', ""N,N,N',N'-Tetramethyl-1,6-hexanediamine"", '1,6-Bis(dimethylamino)hexane', 'N1,N1,N6,N6-Tetramethylhexane-1,6-diamine', 'Hexamethylenebis(dimethylamine)', 'tetramethylhexamethylenediamine', ""1,6-HEXANEDIAMINE, N,N,N',N'-TETRAMETHYL-"", 'Toyocat MR', 'Koolizer 1', 'Minico TMHD', ""N,N,N',N'-Tetramethyl-1,6-diaminohexane"", 'NIAX catalyst C-210', 'U 1000 (amine)', ""N,N,N',N'-Tetramethylhexamethylenediamine"", ""N,N,N',N'-tetramethylhexane-1,6-diamine"", 'EINECS 203-842-9', 'U 1000', 'UNII-7D0T53S99V', 'BRN 1738567', 'AI3-26634', ""N,N,N',N'-Tetramethylhexamethylene diamine"", '7D0T53S99V', 'U-CAT 1000', ""N,N,N',N`-Tetramethylhexanediamine"", 'n,n,n,n-tetramethyl-1,6-hexanediamine', 'DTXSID5033701', 'EC 203-842-9', '1,6-Hexanediamine, N1,N1,N6,N6-tetramethyl-', '4-04-00-01322 (Beilstein Handbook Reference)', '1,1,8,8-TETRAMETHYL-1,8-DIAZAOCTANE', ""n,n,n',n'-tetramethyl-1,6-hexamethylenediamine"", 'NCGC00090921-01', ""N,N,N',N'-Tetramethylhexamethyl-enediamine"", ""n,n,n',n'-tetramethylhexanediamine"", 'MFCD00008339', 'SCHEMBL35856', 'MLS002222340', 'CHEMBL118765', 'DTXCID3013701', 'Tox21_200982', 'AKOS015915188', '(CH3)2N(CH2)6N(CH3)2', 'CS-W017586', 'NCGC00090921-02', 'NCGC00258535-01', 'AS-75641', 'CAS-111-18-2', 'SMR001307283', 'DB-040955', 'NS00005272', 'T0537', ""(N,N,N',N')-Tetramethyl-1,6-hexanediamine"", 'E83025', ""N, N, N', N'-tetramethyl-1,6-hexane diamine"", ""N,N,N',N'-Tetramethyl-1,6-hexanediamine, 99%"", 'W-108679', 'Q27268089', '(H3C)2N(CH26N(CH3)2', 'FT-0606991', '28728-55-4', 'Hexadimethrine bromide', '9011-04-5', 'HEXADIMETHRIN BROMIDE  FOR PROTEIN', '6,3-Ionene bromide', '6,3-Ionene', ""1,3-dibromopropane;N,N,N',N'-tetramethylhexane-1,6-diamine"", 'NSC 25133', 'UNII-4C905MSK4W', 'Hexadimethrine bromide [INN]', 'DSSTox_CID_17684', 'DSSTox_RID_79354', 'DSSTox_GSID_37684', '4C905MSK4W', 'CHEBI:5699', 'SCHEMBL1650408', 'CHEMBL3186282', ""1,3-dibromopropane; N,N,N',N'-tetramethylhexane-1,6-diamine"", 'Tox21_111041', 'NSC118096', 'NSC-118096', 'LS-14259', 'WLN: 1N1&6N1&1 &E3E/', 'CAS-28728-55-4', '111-18-2', 'Hexadimethrine bromide', '28728-55-4']"	172.193949	1.67	missing	mcebio	pluskal_mce_1D3_L18_id
RQFQJYYMBWVMQG-IXDPLRRUSA-N	RQFQJYYMBWVMQG	NC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(N)C3O)C(N)C2O)OC(CO)C(O)C1O	N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O	D-Glucosaminide	['D-Glucosaminide', 'D-glucosaminides', 'Chitosan oligosaccharide', 'CHEBI:35373', 'C00734', 'C06023', 'WURCS=2.0/1,3,2/[a2122h-1b_1-5_2*N]/1-1-1/a4-b1_b4-c1', '4-O-[4-O-(2-Amino-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-beta-D-glucopyranosyl]-2-amino-2-deoxy-beta-D-glucopyranose', '14811-57-8', 'D-Glucosaminide', 'Chitosan oligosaccharide', '14811-57-8']	501.216988	-7.673800000000007	both	mcebio	pluskal_mce_1D3_L18_id
XKMLYUALXHKNFT-UUOKFMHZSA-N	XKMLYUALXHKNFT	Nc1nc(=O)c2c([nH]1)n(C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O)cn2	Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)cn2	207300-85-4	['207300-85-4', 'Guanosine ´5-triphospate (trisodium salt hydrate)', '((2R,3S,4R,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate, sodium salt xhydrate', '207300-85-4', 'Guanosine ´5-triphospate (trisodium salt hydrate)', '207300-85-4']	522.99066	-2.244840000000001	missing	mcebio	pluskal_mce_1D3_L18_id
ONJQDTZCDSESIW-UHFFFAOYSA-N	ONJQDTZCDSESIW	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	Polidocanol	['Polidocanol', '3055-99-0', 'Nonaethylene glycol monododecyl ether', '3,6,9,12,15,18,21,24,27-Nonaoxanonatriacontan-1-ol', '9043-30-5', 'laureth-9', 'Asclera', 'genapol X-080', 'Dodecylnonaglycol', 'genapol(r) x-080', 'Aethoxy-sklerol', 'Nonaoxyethylene monododecyl ether', 'nonaethylene glycol monolauryl ether', 'VARITHENA', 'PEG-9 lauryl ether', 'DODECYL NONA ETHYLENE GLYCOL ETHER', 'CHEBI:46859', 'Macrogol 9 lauryl ether', '2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol', 'EINECS 221-284-4', 'dodecyl nonaoxyethylene ether', 'DTXSID5039721', 'C12-E9', 'MFCD00043375', 'NCGC00166290-02', 'genapol X 080', 'DTXCID3019721', 'CAS-3055-99-0', 'C12E9', 'Polidocanols', 'Polidocanol [INN:DCF:JAN]', 'Dodecyl nonaethylene glycol ether', 'Genapol X080', 'POELE', 'NIKKOL BL-9EX', '0AWH8BFG9A', '10XBIO', 'LAUROMACROGOL 450', 'SCHEMBL25580', 'MARLIPAL 24/90', 'CHEMBL1231723', 'ONJQDTZCDSESIW-UHFFFAOYSA-N', 'POLYOXYETHYLEN LAURYL ETHER', 'AMY22525', 'LAUROMACROGOL 400 (MART.)', 'Tox21_112394', 'MFCD00163738', 'AKOS028108701', 'Dodecylnonaoxyethylene glycol monoether', 'Tox21_112394_1', 'DB06811', 'NCGC00166290-01', 'NCGC00166290-03', '10XB-101', 'BS-51745', 'LAUROMACROGOL 400 (EP MONOGRAPH)', 'POLYOXYL 9 LAURYL ETHER (USP-RS)', 'HY-108294', 'CS-0028163', 'N1204', 'NS00013822', 'F20806', 'EN300-7457094', 'POLYETHYLENE GLYCOL MONOLAURYL ETHER (N=9)', 'SR-01000944476', 'J-018016', 'SR-01000944476-1', 'Nonaethylene glycol monododecyl ether, nonionic surfactant', 'Nonaethylene Glycol Monododecyl Ether [for Biochemical Research]', 'AEO-9', '9002-92-0', 'Polidocanol', 'Polidocanol', '9002-92-0']	582.434298	4.049000000000006	missing	mcebio	pluskal_mce_1D3_L18_id
AWBASQCACWFTGD-UHFFFAOYSA-N	AWBASQCACWFTGD	NC1CC(O)C(COP(=O)(O)OC2CC(N)OC2COP(=O)(O)OC2CC(N)OC2CO)O1	NC1CC(O)C(COP(=O)(O)OC2CC(N)OC2COP(=O)(O)OC2CC(N)OC2CO)O1	Deoxyribonucleic acid	['Deoxyribonucleic acid', '9007-49-2', '[5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate', 'Deoxyribonucleic Acid Sodium Salt (Salmon Milt),', 'DNA Na', 'DTXSID20864161', 'AWBASQCACWFTGD-UHFFFAOYSA-N', 'BCP33624', 'MFCD00283430', 'DNA, Double Stranded;Double-Stranded DNA', 'Deoxyribonucleic Acid Sodium Salt from Salmon Milt', '[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy((5-amino-3-{[(5-amino-3-hydroxyoxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}oxolan-2-yl)methoxy)phosphinic acid', '5-Amino-2-({[{[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)oxolan-3-yl (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate', 'Calf thymus DNA', 'Desoxyribose nucleic acid', 'Deoxyribonucleac acid; (DNA)', 'FT-0624518', '5-Amino-2-({[{[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)oxolan-3-yl (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate (non-preferred name)', '91080-16-9', 'Deoxyribonucleic acid', 'Calf thymus DNA', '91080-16-9']	523.133211	-2.434899999999994	missing	mcebio	pluskal_mce_1D3_L18_id
GJPMVYADDJKGMB-UHFFFAOYSA-O	GJPMVYADDJKGMB	Cc1c(S(=O)(=O)O)c2c(cc1)[n+](C)c(-c1cc3c(cc1)[n+](C)c(-c1cc4c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s4)s3)s2	Cc1c(S(=O)(=O)O)c2c(cc1)[n+](C)c(-c1cc3c(cc1)[n+](C)c(-c1cc4c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s4)s3)s2	1326-12-1	['1326-12-1', 'Thioflavine S', 'NSC71948', 'CHEMBL2005864', 'KUC110468N', 'CCG-36179', 'NSC-71948', '1326-12-1', 'Thioflavine S', '1326-12-1']	659.126254	3.457670000000003	missing	mcebio	pluskal_mce_1D3_L18_id
HOUUJEJIRQVYJN-UFWJCPMYSA-N	HOUUJEJIRQVYJN	COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC)C(O)C4OS(=O)(=O)O)C(O)C3NS(=O)(=O)O)C(O)C2O)C(OS(=O)(=O)O)C1NS(=O)(=O)O	CO[C@@H]1OC(COS(=O)(=O)O)[C@H](O[C@@H]2OC(C(=O)O)[C@H](O[C@@H]3OC(COS(=O)(=O)O)[C@H](O[C@@H]4OC(C(=O)O)[C@H](OC)[C@H](O)[C@@H]4OS(=O)(=O)O)[C@H](O)[C@@H]3NS(=O)(=O)O)[C@H](O)[C@@H]2O)[C@H](OS(=O)(=O)O)[C@@H]1NS(=O)(=O)O	9050-30-0	['9050-30-0', 'Heparan Sulfate', 'Heparitin, sulfate', 'azane;(3R,4R,5S,6R)-3-[(2S,3S,4R,5R)-5-[(2R,3S,4S,5R)-6-carboxylato-4-hydroxy-5-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,5S,6R)-6-methoxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate', 'Heparansulfate', '9050-30-0', 'Heparan Sulfate', '9050-30-0']	1199.984546	-10.147400000000015	missing	mcebio	pluskal_mce_1D3_L19_id
LVVRHAVPVOVPGG-UHFFFAOYSA-N	LVVRHAVPVOVPGG	C=C1N(CCCCCC(=O)O)c2ccccc2C1(C)C	C=C1N(CCCCCC(=O)O)c2ccccc2C1(C)C	Erbitux	['Erbitux', 'SCHEMBL25486445', '37326-33-3', 'Hyaluronidase', 'Hyaluronoglucosaminidase', '9001-54-1', 'Hyaluronidase from Bovine Testes,', '6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide', 's4424', 'AKOS025293742', 'Erbitux', 'Hyaluronidase', '37326-33-3']	273.172879	3.5075800000000017	missing	mcebio	pluskal_mce_1D3_L19_id
HXSDFQWQRCUQHF-UHFFFAOYSA-N	HXSDFQWQRCUQHF	COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O	COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O	Heparin lithium salt	['Heparin lithium salt', '9045-22-1', '4-hydroxy-6-[4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid', 'SCHEMBL14960713', 'HXSDFQWQRCUQHF-UHFFFAOYSA-N', 'BCP32136', 'FT-0660597', 'Heparin lithium salt from porcine intestinal mucosa', 'Heparin (lithium salt)', 'Heparin lithium salt', 'Heparin (lithium salt)', '9045-22-1']	623.013205	-4.942399999999992	missing	mcebio	pluskal_mce_1D3_L19_id
CEAZRRDELHUEMR-CAMVTXANSA-N	CEAZRRDELHUEMR	CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)NC)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	Gentamicin C1	['Gentamicin C1', '25876-10-2', 'gentamicin', 'Gentamicin C1 Pentaacetate Salt', 'I904Y9FPPV', 'Gentamycin C1', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-methylaminoethyl]oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-5-methyl-4-methylamino-oxane-3,5-diol', 'GENTAMYCIN', 'AC1L2HZV', 'UNII-I904Y9FPPV', '51G', 'GENTAMICIN C1 [MI]', 'CHEMBL463809', 'DTXSID9023091', 'SCHEMBL19270300', 'CEAZRRDELHUEMR-CAMVTXANSA-N', 'HMS2090K12', 'RKL10091', 'BDBM50366389', 'NCGC00262591-04', 'D-Streptamine, O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-.alpha.-D-ribo-heptopyranosyl-(1.fwdarw.4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-.beta.-L-arabinopyranosyl-(1.fwdarw.6)]-2-deoxy-', 'D-Streptamine, O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-alpha-D-ribo-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-', 'DB-222747', 'NS00093649', 'C07656', 'AB01275504-01', 'Q27280589', '(1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside', '1405-41-0', 'Gentamicin (sulfate)', 'Gentamicine sulfate', 'Gentamicin, sulfate (salt)', 'Gentamicin sulfate salt', 'gentamicin sulfate (water content 10%)', 'GENTAMICIN SULPHATE', 'Prestwick_240', 'MFCD00270181', 'CHEMBL1200643', 'HMS1568O22', 'HMS2095O22', 'HMS3712O22', 'AKOS026750085', 'CCG-220160', 'AS-35221', 'SR-01000872641', 'SR-01000872641-1', 'Gentamicin sulfate, meets EP, USP testing specifications', 'Gentamicin sulfate, meets USP testing specifications, powder', 'Gentamicin sulfate salt, potency: >=590 mug Gentamicin base per mg', 'Gentamicin sulfate, European Pharmacopoeia (EP) Reference Standard', 'Gentamicin sulfate from Micromonospora purpurea, ~700 U/mg dried material', 'Gentamicin sulfate salt, powder, BioReagent, suitable for cell culture', 'Gentamicin sulfate, United States Pharmacopeia (USP) Reference Standard', 'Gentamicin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Gentamicin Sulfate, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-', '4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R', 'Gentamicin C1', 'Gentamicin (sulfate)', '1405-41-0']	477.316249	-3.327499999999995	missing	mcebio	pluskal_mce_1D3_L19_id
BLGXFZZNTVWLAY-UHFFFAOYSA-N	BLGXFZZNTVWLAY	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	.beta.-Yohimbine	".beta.-Yohimbine;Amberlite CG-400;NSC407306;methyl 17-hydroxy-20xi-yohimban-16-carboxylate;Corynanthin;CHEBI:48565;483-09-0;Methyl 17-hydroxyyohimban-16-carboxylate;Isorauhimbin;methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)-;37247-87-3;""alpha-Yohimbine;Corynanthidine;Isoyohimbine"";""(-)-beta-Yohimbine; Amsonin; Amsonine; NSC 93133; beta-Yohimbin"";""3-Epirauwolscine; 3-epi-Rauwolscine"";NSC-93133;EC-Yohimbine;A.-Yohimbine;NSC-407306;COYNANTHINE;Methyl 17-hydroxyyohimban-16-carboxylate #;NSC19509;Yohimbol-16.alpha.-carboxylic acid, methyl ester;MLS000863574;SCHEMBL564022;MEGxp0_001106;MEGxp0_002061;Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.;CHEMBL1531132;Yohimban-16.alpha.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester;ACon1_000583;ACon1_000625;BDBM86230;DTXSID60859258;HMS2269J09;HMS3370N12;HMS3372A16;HMS3744C13;NSC_2866;NSC93133;BBL008941;STK801336;AKOS005612952;NCGC00015878-03;NCGC00015878-04;NCGC00015878-08;CAS_146-48-5;NCI60_001630;NCI60_003875;NCI60_003876;SMR000440723;DB-050190;DB-051541;FT-0603181;FT-0696324;Yohimban-16.beta.-carboxylic acid, methyl ester;L000506;Yohimban-16.alpha.-carboxylic acid, methyl ester;BRD-A51410489-001-01-4;BRD-A51410489-003-02-8;Q27121266;B0005-144043;Yohimban-16-carboxylic acid, methyl ester, (16.alpha.,17.beta.)-;Yohimban-16-carboxylic acid, methyl ester, (16.beta.,17.alpha.)-;1,2,3,4,4a,5,7,8,13,13b,14,14a-Dodecahydro-2-hydroxy-1-(methoxycarbonyl)benz[g]indolo[2,3-a]quinolizine;Methyl 18-hydroxy-3,13- diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa- 2(10),4,6,8-tetraene-19-carboxylate;NCGC00015878-06"	354.194343	2.10926	both	nihnp	pluskal_nih_01P_A2_id
CAQZFLPWHBKTTR-WNISUXOKSA-N	CAQZFLPWHBKTTR	OC12COC(c3cc4c(cc3)OCO4)C1COC2c1cc2c(cc1)OCO2	O[C@]12CO[C@H](c3cc4c(cc3)OCO4)[C@H]1CO[C@@H]2c1cc2c(cc1)OCO2	Paulownin	Paulownin;13040-46-5;(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol;(+)-Paulownin;SCHEMBL662427;CHEMBL479911;MEGxp0_001306;ACon1_001000;DTXSID10156507;HY-N2324;MFCD20261059;s9013;AKOS032948783;Paulownin, >=95% (LC/MS-ELSD);CCG-268295;NCGC00169771-01;AC-33983;MS-25951;CS-0020772;BRD-K49625292-001-01-7;1H,3H-Furo(3,4-c)furan-3a(4H)-ol, 1,4-bis(1,3-benzodioxol-5-yl)dihydro-, (1alpha,3aalpha,4alpha,6aalpha)-;NCGC00169771-03	370.105253	0.37504	missing	nihnp	pluskal_nih_01P_A2_id
XGPBRZDOJDLKOT-WDZFZDKYSA-N	XGPBRZDOJDLKOT	CC=C(C)C(=O)OC1C(OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C	C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C	Praeruptorin A	Praeruptorin A;Pd-Ia;(-)-Praeruptorin A;(10-Acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate;MEGxp0_000390;ACon1_000158;73069-25-7;AKOS037515526;BRD-A59892823-001-01-0;NCGC00180826-02	386.136553	3.400550000000002	positive	nihnp	pluskal_nih_01P_A2_id
JXJRJDNSPWNZOK-UHFFFAOYSA-N	JXJRJDNSPWNZOK	CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O	CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O	Ferricrocin [M-H2+Fe]	Ferricrocin [M-H2+Fe];SCHEMBL20203778;14-(Hydroxymethyl)-2,5,8-tris[3-[(acetyl)(hydroxy)amino]propyl]-1,4,7,10,13,16-hexaazacyclooctadecane-3,6,9,12,15,18-hexaone;NCGC00347686-02	717.329333	-4.782400000000004	negative	nihnp	pluskal_nih_01P_A2_id
GFDOSVZSTRYXMK-UHFFFAOYSA-N	GFDOSVZSTRYXMK	CC(=O)OCC(=CCCC(=CCCC(C)=CCO)CO)CCC=C(C)C	CC(=O)OCC(=CCCC(=CCCC(C)=CCO)CO)CCC=C(C)C	NCGC00380516-01	NCGC00380516-01	364.26136	4.640000000000004	missing	nihnp	pluskal_nih_01P_A2_id
VUXVICJLLYFORC-FQRWNCDPSA-N	VUXVICJLLYFORC	COc1c(O)ccc(C2CC(=O)c3c(O)cc(OC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)c1	COc1c(O)ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)c1	5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid	5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid;NCGC00380521-01	754.232029	-3.411369999999992	both	nihnp	pluskal_nih_01P_A2_id
QUSMURJIBTWAOP-WUXMJOGZSA-N	QUSMURJIBTWAOP	CC=C(C)C(=O)OC(COc1c2occc2c(OC)c2c1oc(=O)cc2)C(C)(C)O	C/C=C(\C)C(=O)OC(COc1c2occc2c(OC)c2c1oc(=O)cc2)C(C)(C)O	[3-Hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate	[3-Hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate;CHEBI:181029;[3-hydroxy-1-(4-methoxy-7-oxouro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate;3-hydroxy-1-[(4-methoxy-7-oxo-7h-furo[3,2-g]chromen-9-yl)oxy]-3-methyl-2-butanyl (2e)-2-methyl-2-butenoate;NCGC00380523-01	416.147118	2.6937300000000017	positive	nihnp	pluskal_nih_01P_A2_id
YMWRMAOPKNYHMZ-LLVTZOIGSA-N	YMWRMAOPKNYHMZ	CC1OC(OCC2OC(OCCc3cc(O)c(O)cc3)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	POLIUMOSIDE	POLIUMOSIDE;94079-81-9;CHEMBL499145;[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;MEGxp0_000660;ACon1_000683;DTXSID001319107;BDBM50241873;s1074;AKOS030527024;NCGC00169461-01;Q-100959;2-(3,4-DIHYDROXYPHENYL)ETHYL 3-O,6-O-BIS(ALPHA-L-RHAMNOPYRANOSYL)-4-O-[(E)-3-(3,4-DIHYDROXYPHENYL)PROPENOYL]-BETA-D-GLUCOPYRANOSIDE;3,4-Dihydroxyphenethyl 3-O,6-O-di-alpha-L-rhamnopyranosyl-4-O-[3-(3,4-dihydroxyphenyl)propenoyl]-beta-D-glucopyranoside;NCGC00169461-03	770.263329	-4.12315999999999	both	nihnp	pluskal_nih_01P_A3_id
WEKCEGQSIIQPAQ-IRBNZIFYSA-N	WEKCEGQSIIQPAQ	COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O	COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O	Acanthoside B	Acanthoside B;7374-79-0;Eleutheroside e1;(+)-syringaresinol beta-D-glucoside;CHEBI:28603;(+)-Syringaresinol O-beta-D-glucoside;(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;Eleutheroside EL;ELEUTHEROSIDEE1;MEGxp0_000366;CHEMBL1077080;SCHEMBL20853420;ACon1_001107;DTXSID10994623;HY-N2807;AKOS032948390;NCGC00169670-01;MS-30415;CS-0023357;D85082;A866031;BRD-K68412073-001-01-1;Q27103792;(7alpha,7'alpha,8alpha,8'alpha)-4'-(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan-4-ol;4-[(1S,3aR,4S,6aR)-4-(4-Hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside;4-[4-(4-Hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenyl hexopyranoside;NCGC00169670-02	580.215591	-2.2033799999999943	both	nihnp	pluskal_nih_01P_A3_id
MQEOTHTYNCMSAN-UHFFFAOYSA-N	MQEOTHTYNCMSAN	COc1cc(O)c(C(=O)CCc2cc(OC)c(OC)cc2)c(OC)c1	COc1cc(O)c(C(=O)CCc2cc(OC)c(OC)cc2)c(OC)c1	MEGxp0_001769	MEGxp0_001769;SCHEMBL23440024;ACon1_001988;NCGC00179941-01;BRD-K16549637-001-01-2;3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one;NCGC00179941-03	346.141638	0.8206299999999997	positive	nihnp	pluskal_nih_01P_A3_id
YURQMHCZHLMHIB-UHFFFAOYSA-N	YURQMHCZHLMHIB	COc1cc2c(cc1)OC(c1ccccc1)CC2=O	COc1cc2c(cc1)OC(c1ccccc1)CC2=O	6-Methoxyflavanone	6-Methoxyflavanone;3034-04-6;6-methoxy-2-phenylchroman-4-one;NSC50184;6-methoxy-2-phenyl-2,3-dihydrochromen-4-one;NSC-50184;MLS002667344;CHEMBL476292;6-Methoxy-2-phenyl-chroman-4-one;4H-1-Benzopyran-4-one, 2,3-dihydro-6-methoxy-2-phenyl-;Flavanone, 6-methoxy-;Oprea1_206352;SCHEMBL126192;MEGxp0_001702;ACon1_000173;HMS3079K20;BDBM50296860;MFCD00017484;NSC 50184;AKOS015851685;CCG-250432;NCGC00180811-01;AS-69581;SMR001557111;DB-047764;FT-0634614;M1403;D91496;6-Methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one;J-017917;6-Methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one #;BRD-A89936123-001-01-6;2,3-Dihydro-6-methoxy-2-phenyl-4H-1-benzopyran-4-one;6-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one;NCGC00180811-02!6-methoxy-2-phenyl-2,3-dihydrochromen-4-one;NCGC00180811-02	254.094294	2.3674600000000003	missing	nihnp	pluskal_nih_01P_A3_id
VNXYHRRGEDIKJZ-UHFFFAOYSA-N	VNXYHRRGEDIKJZ	COc1c(OC)cc2c(c1)OCC1c3cc(OC)c(OC)c(OC)c3OC21	COc1c(OC)cc2c(c1)OCC1c3cc(OC)c(OC)c(OC)c3OC21	2,3,8,9,10-pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene	2,3,8,9,10-pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene;NCGC00347787-02	374.136553	-0.0069899999999984	positive	nihnp	pluskal_nih_01P_A3_id
WVHDCAPOGJJVCD-RSCZHDKASA-N	WVHDCAPOGJJVCD	CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	4',5-Dihydroxy-7-(alpha-L-rhamnopyranosyloxy)-3-[[4-O-(4-hydroxy-trans-cinnamoyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]flavone	4',5-Dihydroxy-7-(alpha-L-rhamnopyranosyloxy)-3-[[4-O-(4-hydroxy-trans-cinnamoyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]flavone;NCGC00380090-01![(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00380090-01	886.253158	-3.1974099999999948	both	nihnp	pluskal_nih_01P_A3_id
HRTKMOMTMZCGLF-QHHAFSJGSA-N	HRTKMOMTMZCGLF	O=C(C=Cc1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O	NCGC00380091-01![2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	NCGC00380091-01![2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00380091-01	470.142426	-3.480029999999999	both	nihnp	pluskal_nih_01P_A3_id
SNKFFCBZYFGCQN-FTNWOIIGSA-N	SNKFFCBZYFGCQN	O=C(C=Cc1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)OC(Cc1cc(O)c(O)cc1)C(=O)O)OC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O	Salvianolic acid B	Salvianolic acid B;(2R)-2-[(E)-3-[3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid;121521-90-2;SCHEMBL21325114;NCGC00380524-01	718.153385	-0.6383300000000005	both	nihnp	pluskal_nih_01P_A3_id
PVPDIJGSCANSAG-SRJJTFDTSA-N	PVPDIJGSCANSAG	O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O	O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one	1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one;MEGxp0_000343;ACon1_002140;CHEBI:183974;NCGC00179791-01;BRD-A82952413-001-01-9;NCGC00179791-02	476.204633	-0.2267400000000001	missing	nihnp	pluskal_nih_01P_A4_id
CSKKDSFETGLMSB-UHFFFAOYSA-N	CSKKDSFETGLMSB	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=O	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=O	NSC640525	NSC640525;NSC-640525;Hexose + C11H12O4;Methyl 2-(hexopyranosyloxy)-4-(2-oxoethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate;NCI60_013498;DB-044827;FT-0637835;methyl 4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate;NCGC00380093-01	388.136947	-1.7764999999999982	both	nihnp	pluskal_nih_01P_A4_id
ZQFOLQKZDARIIB-DUXPYHPUSA-N	ZQFOLQKZDARIIB	O=C(C=Cc1cc(O)c(O)cc1)OC1C=C(C(=O)O)OC(C(=O)O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)OC1C=C(C(=O)O)OC(C(=O)O)C1O	NCGC00380094-01!4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid	NCGC00380094-01!4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid;NCGC00380094-01	366.058697	-1.14393	both	nihnp	pluskal_nih_01P_A4_id
LXZLWLTYJBHIOS-GUOHCIKTSA-N	LXZLWLTYJBHIOS	C=CC(CO)C(CCO)CCOC1OC(CO)C(O)C(O)C1O	C=CC(CO)C(CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380098-01!(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	NCGC00380098-01!(2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00380098-01	336.178418	-2.013899999999998	both	nihnp	pluskal_nih_01P_A4_id
OCPITUSJSRGORS-UHFFFAOYSA-N	OCPITUSJSRGORS	CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate	[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate;NCGC00380532-01	536.189376	-1.4947399999999975	both	nihnp	pluskal_nih_01P_A4_id
RRGRXDIGPVAQIW-UHFFFAOYSA-N	RRGRXDIGPVAQIW	CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1O	CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1O	(2-hydroxy-3,6-diphenylcyclohexyl) acetate	(2-hydroxy-3,6-diphenylcyclohexyl) acetate;CHEBI:183793;2-HYDROXY-3,6-DIPHENYLCYCLOHEXYL ACETATE;NCGC00380099-01	310.156895	3.5309800000000027	missing	nihnp	pluskal_nih_01P_A5_id
FGTZCVGIFPOOSE-SNVBAGLBSA-N	FGTZCVGIFPOOSE	NC1=NC(=O)C(Cc2c[nH]c3ccccc23)O1	NC1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)O1	CHEBI:182541	CHEBI:182541;(5R)-2-Amino-5-(1H-indol-3-ylmethyl)-1,3-oxazol-4-one;NCGC00380100-01!(5R)-2-amino-5-(1H-indol-3-ylmethyl)-1,3-oxazol-4-one;NCGC00380100-01	229.085127	0.4673699999999994	both	nihnp	pluskal_nih_01P_A5_id
CDJASGYUUYAVNP-UHFFFAOYSA-N	CDJASGYUUYAVNP	CC1(c2ccc(C(=O)O)cc2)CCC(C(C)(O)CO)O1	CC1(c2ccc(C(=O)O)cc2)CCC(C(C)(O)CO)O1	NCGC00380101-01!4-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]benzoic acid	NCGC00380101-01!4-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]benzoic acid;NCGC00380101-01	280.131074	1.4128799999999997	missing	nihnp	pluskal_nih_01P_A5_id
DJNFXUFERDZHCD-UHFFFAOYSA-N	DJNFXUFERDZHCD	CCCCCCCCCCCCCCCCC1C(=O)OC(C)C1OC	CCCCCCCCCCCCCCCCC1C(=O)OC(C)C1OC	MEGxp0_001836	MEGxp0_001836;ACon0_000703;NCGC00380102-01!3-hexadecyl-4-methoxy-5-methyloxolan-2-one;NCGC00380102-01	354.313395	6.434300000000008	missing	nihnp	pluskal_nih_01P_A5_id
BDYOPMNSRCQBHE-JQTGAJGWSA-N	BDYOPMNSRCQBHE	COc1c(OC(C)=O)c2c(c(O)c1)c(=O)c(OC1OC(C)C(O)C(O)C1O)c(-c1ccc(O)cc1)o2	COc1c(OC(C)=O)c2c(c(O)c1)c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c(-c1ccc(O)cc1)o2	NCGC00380104-01![5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate	NCGC00380104-01![5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate;NCGC00380104-01	504.126776	-1.2091999999999992	both	nihnp	pluskal_nih_01P_A5_id
SAUSIWVXNXVDLD-BINIWEQPSA-N	SAUSIWVXNXVDLD	CC1OC(OC2C(CO)OC(OC3CCC4(C)C5CCC(CO)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(CO)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	NCGC00380105-01	NCGC00380105-01	808.409265	-3.2478999999999867	missing	nihnp	pluskal_nih_01P_A5_id
VJSCHQMOTSXAKB-YCRREMRBSA-N	VJSCHQMOTSXAKB	COc1c(O)ccc(C=CC(=O)NCC(O)c2ccc(O)cc2)c1	COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1	N-trans-Feruloyloctopamine	N-trans-Feruloyloctopamine;66648-44-0;N-Feruloyloctopamine;N-?Feruloyloctopamine;Octopamine, N-feruloyl-;(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide;N-cis-Feruloyloctopamine;Feruloyloctopamine;N-eruloyloctopamine;N-feruloyl-Octopamine;Octopamine,N-feruloyl-;CHEMBL3793646;ACon1_000775;DTXSID30904229;CHEBI:191530;HY-N2232;AKOS032948228;NCGC00169371-01;MS-24941;CS-0019555;N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl] ferulamide;BRD-A35166833-001-01-6;(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide;N-[2-(4-Hydroxyphenyl)-2-hydroxyethyl]-3-(3-methoxy-4-hydroxyphenyl)acrylamide;NCGC00169371-02	329.126323	0.4727499999999997	both	nihnp	pluskal_nih_01P_A6_id
PVHUKALHRBPQNM-BSWSSELBSA-N	PVHUKALHRBPQNM	CCCC=CC=CC(CCC(=O)OC)C(CO)C(=O)O	CCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O	(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid	(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid;CHEBI:181258;NCGC00380108-01	284.162374	2.1614	both	nihnp	pluskal_nih_01P_A6_id
GSZHLMQLGPEBEJ-UHFFFAOYSA-N	GSZHLMQLGPEBEJ	COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1	COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1	NCGC00380109-01	NCGC00380109-01	434.142426	-4.344429999999994	both	nihnp	pluskal_nih_01P_A6_id
KHZIUQMHAJNNKW-UHFFFAOYSA-N	KHZIUQMHAJNNKW	C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C	C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C	CHEBI:182325	CHEBI:182325;2-(4,5-dihydroxy-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl)prop-2-enyl 2,3,4-trihydroxybutanoate;NCGC00380111-01!2-(4,5-dihydroxy-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl)prop-2-enyl 2,3,4-trihydroxybutanoate;NCGC00380111-01	398.157682	-1.7854999999999983	both	nihnp	pluskal_nih_01P_A6_id
SYVFGLXUEAXFAP-UHFFFAOYSA-N	SYVFGLXUEAXFAP	CCC(C)(O)CCCCCC1C=CC(=O)O1	CCC(C)(O)CCCCCC1C=CC(=O)O1	MKN-003C	MKN-003C;5-(6-Methyl-6-hydroxyoctyl)furan-2(5H)-one;CHEMBL448881;SCHEMBL9992410;CHEBI:181232;BS-1264;2-(6-hydroxy-6-methyloctyl)-2H-uran-5-one;NCGC00380112-01!2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one;NCGC00380112-01	226.156895	2.5795000000000003	positive	nihnp	pluskal_nih_01P_A6_id
BCWKMSLBLIKZQX-HMZWGCPASA-N	BCWKMSLBLIKZQX	COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3cc4c(cc3)OCO4)c(=O)c2c1	COc1c(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3cc4c(cc3)OCO4)c(=O)c2c1	3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-4-one	3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-4-one;NCGC00380531-01	606.15847	-2.917289999999996	both	nihnp	pluskal_nih_01P_A6_id
WRSGLSMQZLBGNH-HNCVJSPVSA-N	WRSGLSMQZLBGNH	O=C(C=Cc1ccccc1)OCC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OCCc2cc(O)c(O)cc2)C1CC(=O)OCCc1cc(O)c(O)cc1	O=C(/C=C/c1ccccc1)OC/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2cc(O)c(O)cc2)C1CC(=O)OCCc1cc(O)c(O)cc1	NCGC00380565-01!2-(3,4-dihydroxyphenyl)ethyl (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate	NCGC00380565-01!2-(3,4-dihydroxyphenyl)ethyl (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate;NCGC00380565-01	808.25785	-0.3871699999999981	both	nihnp	pluskal_nih_01P_A6_id
ZNVUQZAVBXKEGF-WUXMJOGZSA-N	ZNVUQZAVBXKEGF	COc1c(O)ccc(CC2COC(c3cc(OC)c(O)cc3)C2COC(=O)C=Cc2ccc(O)cc2)c1	COc1c(O)ccc(CC2COC(c3cc(OC)c(O)cc3)C2COC(=O)/C=C/c2ccc(O)cc2)c1	MEGxp0_000831	MEGxp0_000831;ACon1_002445;CHEBI:93925;NCGC00169840-01;BRD-A98888159-001-01-5;[2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00169840-02![2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00169840-02	506.194068	2.1474199999999994	negative	nihnp	pluskal_nih_01P_A7_id
GGLFMIALTLLMEJ-UHFFFAOYSA-N	GGLFMIALTLLMEJ	CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO	CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO	NCGC00380113-01!2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one	NCGC00380113-01!2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00380113-01	510.319268	1.0723999999999996	both	nihnp	pluskal_nih_01P_A7_id
USCSVMOJRMFVQL-UHFFFAOYSA-N	USCSVMOJRMFVQL	O=C(O)c1cc(O)c2c(=O)c3c(ccc(O)c3)oc2c1	O=C(O)c1cc(O)c2c(=O)c3c(ccc(O)c3)oc2c1	2,8-dihydroxy-9-oxo-9h-xanthene-6-carboxylic acid	2,8-dihydroxy-9-oxo-9h-xanthene-6-carboxylic acid;NCGC00380114-01	272.032088	1.1191199999999997	negative	nihnp	pluskal_nih_01P_A7_id
MFSMRLNNRGLWQD-UHFFFAOYSA-N	MFSMRLNNRGLWQD	CCCCCCC(C(=O)O)C(O)CC(=O)O	CCCCCCC(C(=O)O)C(O)CC(=O)O	NCGC00380116-01!2-hexyl-3-hydroxypentanedioic acid	NCGC00380116-01!2-hexyl-3-hydroxypentanedioic acid;NCGC00380116-01	232.131074	1.4932	negative	nihnp	pluskal_nih_01P_A7_id
WUZBIWQZQNLCPP-UHFFFAOYSA-N	WUZBIWQZQNLCPP	CC(=O)OC1CC(=O)OC(C)(C)C2CC(OC(=O)C(C)C)C3(C)C(CC(OC(=O)C(C)C)C4(C)C(c5cocc5)CC5OC543)C12C	CC(=O)OC1CC(=O)OC(C)(C)C2CC(OC(=O)C(C)C)C3(C)C(CC(OC(=O)C(C)C)C4(C)C(c5cocc5)CC5OC543)C12C	NCGC00380118-01!	NCGC00380118-01!;NCGC00380118-01	642.340398	5.7012900000000055	missing	nihnp	pluskal_nih_01P_A7_id
HNNQILZBIHECCU-UHFFFAOYSA-N	HNNQILZBIHECCU	CC1=C(CCCCC(O)C(C)O)COC1=O	CC1=C(CCCCC(O)C(C)O)COC1=O	CHEBI:181334	CHEBI:181334;3-(5,6-dihydroxyheptyl)-4-methyl-2H-uran-5-one;3-(5,6-dihydroxyheptyl)-4-methyl-2H-furan-5-one;NCGC00380119-01!3-(5,6-dihydroxyheptyl)-4-methyl-2H-furan-5-one;NCGC00380119-01	228.136159	1.1617999999999995	positive	nihnp	pluskal_nih_01P_A7_id
LWONLPZQFYNCMG-ATSIEDNJSA-N	LWONLPZQFYNCMG	O=C(OCC1OC(OC2CCC(=O)c3c(O)ccc(O)c32)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](OC2CCC(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1	CHEBI:189516	CHEBI:189516;[(2R,3S,4S,5R,6R)-6-[(5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;5,8-Dihydroxy-4-oxo-1,2,3,4-tetrahydro-1-naphthalenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside;NCGC00380543-01![(2R,3S,4S,5R,6R)-6-[(5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00380543-01	508.121691	-2.56278	negative	nihnp	pluskal_nih_01P_A7_id
LYGRISUQIZNHGM-UHFFFAOYSA-N	LYGRISUQIZNHGM	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1	1,6-Digalloyl-beta-D-glucopyranose	1,6-Digalloyl-beta-D-glucopyranose;[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;4-Quinoxaline mono-N-oxide;SCHEMBL13430932;1,6-Di-O-galloyl-b-D-glucopyranose;NCGC00380553-01	484.085305	-4.142279999999998	both	nihnp	pluskal_nih_01P_A7_id
VLOGACFISZMMCN-UHFFFAOYSA-N	VLOGACFISZMMCN	CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC	CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC	NCGC00380125-01![3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-acetyloxy-3-methylpentanoate	NCGC00380125-01![3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-acetyloxy-3-methylpentanoate;NCGC00380125-01	794.430001	1.7749000000000044	both	nihnp	pluskal_nih_01P_A8_id
KNKHXYYGNZZSEJ-UHFFFAOYSA-N	KNKHXYYGNZZSEJ	CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	NCGC00380127-01!5,6-dibenzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	NCGC00380127-01!5,6-dibenzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;NCGC00380127-01	600.184291	0.351579999999999	both	nihnp	pluskal_nih_01P_A8_id
LXGTXWCOSLFWKC-UHFFFAOYSA-N	LXGTXWCOSLFWKC	COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3cc4c(cc3)OCO4)c(=O)c2c1OC	COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3cc4c(cc3)OCO4)c(=O)c2c1OC	NCGC00380530-01!3-(1,3-benzodioxol-5-yl)-7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dimethoxychromen-4-one	NCGC00380530-01!3-(1,3-benzodioxol-5-yl)-7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dimethoxychromen-4-one;NCGC00380530-01	636.169035	-3.3710999999999904	both	nihnp	pluskal_nih_01P_A8_id
LNHNOBYJWYNHSB-YSURURNPSA-N	LNHNOBYJWYNHSB	CC=C(C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC	C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC	[5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate	[5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate;NCGC00380544-01	1206.603333	-1.5472999999999892	both	nihnp	pluskal_nih_01P_A8_id
HRLFUIXSXUASEX-UHFFFAOYSA-N	HRLFUIXSXUASEX	COc1c(OC)c(OC)cc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)c1	COc1c(OC)c(OC)cc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)c1	Epiyangambin	Epiyangambin;MLS000877028;SMR000440663;3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan;1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan;80780-43-4;cid_99091;MEGxp0_000712;MEGxp0_001362;CHEMBL1412125;SCHEMBL17385625;ACon1_000778;BDBM69394;DTXSID40868888;CHEBI:182352;(+)-O,O-Dimethyl lirioresinol-B;HMS2268L24;NSC83441;NSC-83441;NSC172767;NSC-172767;NCGC00169368-01;BRD-A34855957-001-01-5;3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran;1,4-Bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H,4H-furo[3,4-c]furan;1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-, (1S,3aR,4S,6aR)-;1H,3H-Furo[3,4-c]furan, 3a.alpha.,4,6,6a.alpha.-tetrahydro-1.alpha.,4.alpha.-bis(3,4,5-trimethoxyphenyl)-;1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)-;1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)-(+)-;1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-;NCGC00169368-02	446.194068	0.929520000000001	missing	nihnp	pluskal_nih_01P_A9_id
YGAXNRUXTMXSJA-LDGQGHTNSA-N	YGAXNRUXTMXSJA	C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(OC3OC(COC(C)=O)C(O)C(O)C3O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O	C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O	MEGxp0_001265	MEGxp0_001265;ACon0_000185;ACon1_001160;NCGC00169619-01;BRD-K16297709-001-01-1;[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(3S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate;NCGC00169619-02	948.492995	-0.5763999999999916	both	nihnp	pluskal_nih_01P_A9_id
ZLACPIJRVKLLJM-UHFFFAOYSA-N	ZLACPIJRVKLLJM	COc1c2oc(-c3cc4c(cc3)OCO4)cc2cc(C(O)CCOC2OC(CO)C(O)C(O)C2O)c1	COc1c2oc(-c3cc4c(cc3)OCO4)cc2cc(C(O)CCOC2OC(CO)C(O)C(O)C2O)c1	ACon1_002103	ACon1_002103;NCGC00179826-01;BRD-A48633607-001-01-4;2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00179826-02	504.163162	-1.1732799999999992	both	nihnp	pluskal_nih_01P_A9_id
YGXBITSXQZFVOX-HTGWJEPXSA-N	YGXBITSXQZFVOX	C=CC(C)(O)CCC=C(C)CCC=C(C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O	C=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O	NCGC00380129-01![6-[6-[6-[4,5-dihydroxy-6-[(2E,6E)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienoxy]-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate	NCGC00380129-01![6-[6-[6-[4,5-dihydroxy-6-[(2E,6E)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienoxy]-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate;NCGC00380129-01	864.43548	-0.6532999999999916	both	nihnp	pluskal_nih_01P_A9_id
ZERVJPYNQLONEK-UHFFFAOYSA-N	ZERVJPYNQLONEK	O=c1ccc2c3c(ccn2)c2ccccc2n13	O=c1ccc2c3c(ccn2)c2ccccc2n13	Canthin-6-one	Canthin-6-one;479-43-6;6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one;NSC 103003;NSC-103003;6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one;CHEBI:3363;Indolo[3,2,1-de][1,5]naphthyridin-6-one;3FK17S759N;1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one;canthinone;UNII-3FK17S759N;C09098;NCIOpen2_007333;CHEMBL156897;MEGxp0_000046;SCHEMBL1515412;ACon0_001416;DTXSID40197322;GLXC-25937;HY-N3536;NSC103003;AKOS026745853;LDN-0022506;MS-23224;NCGC00380132-01!;CS-0023793;C15843;M03828;A872006;Q27106045;B0005-188445;1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one;1,6-diazatetracyclo[7.6.1.0^{5,16.0^{10,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one;NCGC00380132-01	220.063663	2.2675400000000003	positive	nihnp	pluskal_nih_01P_A9_id
RCNCKKACINZDOI-UHFFFAOYSA-N	RCNCKKACINZDOI	Cc1cc(O)cc(O)c1C	Cc1cc(O)cc(O)c1C	4,5-DIMETHYLRESORCINOL	4,5-DIMETHYLRESORCINOL;4,5-dimethylbenzene-1,3-diol;527-55-9;o-Xylorcinol;4-Methylorcinol;1,3-Benzenediol, 4,5-dimethyl-;1,2-Dimethyl-3,5-dihydroxybenzene;1,3-Dihydroxy-4,5-dimethylbenzene;3,5-Dihydroxy-1,2-dimethylbenzene;Resorcinol, 4,5-dimethyl-;W3FCQ2N8R4;NSC-243682;3,2-dimethylbenzene;1,5-dihydroxybenzene;NSC 243682;Resorcinol,5-dimethyl-;UNII-W3FCQ2N8R4;SCHEMBL69242;2,3-dimethyl-5-hydroxyphenol;4,5-Dimethyl-1,3-benzenediol;DTXSID40200663;4,5-Dimethyl-1,3-benzenediol #;4,5-Dimethyl-1,3-dihydroxybenzene;NSC243682;1,3-Dihydroxy-4,5-dimethyl benzene;AKOS006272741;DB-071577;FT-0617207;A829236;NCGC00380133-01	138.06808	0.6803999999999999	missing	nihnp	pluskal_nih_01P_A9_id
VGOJYSUPEJWUNN-UHFFFAOYSA-N	VGOJYSUPEJWUNN	COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1	MEGxp0_000151	MEGxp0_000151;ACon0_001039;5-[[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid;NCGC00380537-01	752.216379	-2.681189999999994	both	nihnp	pluskal_nih_01P_A9_id
UKZBYNNIKTZZLT-QJQOJWJKSA-N	UKZBYNNIKTZZLT	COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)c(-c3cc(O)c(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3cc(O)c(O)cc3)oc2c1	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one;NCGC00380564-01	610.153385	-3.9931999999999954	both	nihnp	pluskal_nih_01P_A9_id
CEJSYHIZUAMEQV-RFOFMGPBSA-N	CEJSYHIZUAMEQV	CC1Oc2c(C(=O)C1C)c(O)c1C=CC(C)(C)Oc1c2C(CC(=O)O)c1ccccc1	C[C@@H]1C(=O)c2c(O[C@@H]1C)c(C(CC(=O)O)c1ccccc1)c1OC(C)(C)C=Cc1c2O	MEGxp0_000849	MEGxp0_000849;ACon1_000396;NCGC00169117-01;NCGC00169117-02!3-[(7S,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid;NCGC00169117-02	422.172939	3.1766300000000025	both	nihnp	pluskal_nih_01P_A10_id
WKHWTIZYRUWECB-UHFFFAOYSA-N	WKHWTIZYRUWECB	Cc1cc(C(=O)Oc2c(C)c(O)c(C(=O)O)cc2C)c(O)c(C)c1O	Cc1cc(C(=O)Oc2c(C)c(O)c(C(=O)O)cc2C)c(O)c(C)c1O	ACon1_001543	ACon1_001543;NCGC00180397-01;BRD-K95546685-001-01-3;NCGC00180397-02!4-(2,4-dihydroxy-3,5-dimethylbenzoyl)oxy-2-hydroxy-3,5-dimethylbenzoic acid;NCGC00180397-02	346.105253	0.77658	negative	nihnp	pluskal_nih_01P_A10_id
IRPFOXRBPHCCTG-CZLFTNFUSA-N	IRPFOXRBPHCCTG	C=C1C(=O)OC2C1CCC(C)C1(CCC(=O)O1)C2(C)O	C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O	CHEBI:181820	CHEBI:181820;NCGC00380135-02;(3As,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione;(3aS,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]uran-7,5'-oxolane]-2,2'-dione;NCGC00380135-01!(3aS,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione;NCGC00380135-01	280.131074	1.3409	both	nihnp	pluskal_nih_01P_A10_id
JOWVGZMGFFSVRV-UHFFFAOYSA-N	JOWVGZMGFFSVRV	CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1	CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1	CHEBI:182598	CHEBI:182598;1-(2,3-dihydropyrrol-1-yl)-8,9-dihydroxy-2-methyldecane-1,3-dione;NCGC00380136-01!1-(2,3-dihydropyrrol-1-yl)-8,9-dihydroxy-2-methyldecane-1,3-dione;NCGC00380136-01	283.178358	1.2397	positive	nihnp	pluskal_nih_01P_A10_id
GNUBOQVVIAMPSG-UHFFFAOYSA-N	GNUBOQVVIAMPSG	COc1c(O)cc2CCc3c4c(cc(O)c3)OCc1c2-4	COc1c(O)cc2CCc3c4c(cc(O)c3)OCc1c2-4	Imbricatin	Imbricatin;84504-71-2;9,10-Dihydro-6-methoxy-5H-phenanthro[4,5-bcd]pyran-2,7-diol;DTXSID001318523;NCGC00380137-01	270.089209	0.3706099999999999	missing	nihnp	pluskal_nih_01P_A10_id
UZQNZIRCZJBHKR-UHFFFAOYSA-N	UZQNZIRCZJBHKR	CCC1C2=CCCN3C(=O)OC(C1O)C23	CCC1C2=CCCN3C(=O)OC(C1O)C23	CHEBI:182346	CHEBI:182346;NCGC00380138-01!;6-Ethyl-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one;NCGC00380138-01	209.105193	0.9066	missing	nihnp	pluskal_nih_01P_A10_id
BNLUQONOBPMVBG-UHFFFAOYSA-N	BNLUQONOBPMVBG	COc1c(C2OC(=O)C(C)(O)C2O)cc(CCC(=O)O)c(O)c1	COc1c(C2OC(=O)C(C)(O)C2O)cc(CCC(=O)O)c(O)c1	Secodihydro-hydramicromelin B	Secodihydro-hydramicromelin B;1212148-58-7;Secodihydro-HydramMelin B;3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid;Benzenepropanoic acid, 2-hydroxy-4-methoxy-5-(tetrahydro-3,4-dihydroxy-4-methyl-5-oxo-2-furanyl)-;3-[5-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoic acid;NCGC00380571-01	326.100168	-0.9064400000000006	negative	nihnp	pluskal_nih_01P_A10_id
QUHYUSAHBDACNG-UHFFFAOYSA-N	QUHYUSAHBDACNG	O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1	O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1	Acerogenin G	Acerogenin G;130233-83-9;1,7-bis(4-hydroxyphenyl)heptan-3-one;1,7-bis(4-hydroxyphenyl)-3-heptanone;CHEBI:70700;AcerogeninG;Acerogenin;MEGxp0_000310;CHEMBL1270258;ACon1_001183;1,7-bis-(4-hydroxyphenyl)-3-heptanone;NCGC00169598-01;Acerogenin G, >=95% (LC/MS-ELSD);BRD-K55160318-001-01-6;Q27139031;NCGC00169598-02	298.156895	2.978260000000001	negative	nihnp	pluskal_nih_01P_A11_id
ZPINJJOPURFFNV-UHFFFAOYSA-N	ZPINJJOPURFFNV	COc1c(OC)c(OC)cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)c1	COc1c(OC)c(OC)cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)c1	(+)-Grandisin	(+)-Grandisin;3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane;MLS000876978;MEGxp0_001262;CHEMBL1377609;ACon1_002138;HMS2270K08;53250-50-3;BCP12688;NCGC00179793-01;SMR000440658;BRD-A44396103-001-01-1;NCGC00179793-02	432.214803	1.93912	positive	nihnp	pluskal_nih_01P_A11_id
CEERFMUHIRRAPN-UHFFFAOYSA-N	CEERFMUHIRRAPN	C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O	C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O	2-[2-[5-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol	2-[2-[5-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;CHEBI:182661;NCGC00380140-01	1036.545424	-1.2677999999999878	both	nihnp	pluskal_nih_01P_A11_id
LFAZJMJJLQUOPK-UHFFFAOYSA-N	LFAZJMJJLQUOPK	CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1	CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1	NCGC00380141-01![3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate	NCGC00380141-01![3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate;NCGC00380141-01	490.205027	-2.5436999999999967	both	nihnp	pluskal_nih_01P_A11_id
ZECKKAHILSTZLB-HWKANZROSA-N	ZECKKAHILSTZLB	CC(C)CNC(=O)CCC=Cc1cc2c(cc1)OCO2	CC(C)CNC(=O)CC/C=C/c1cc2c(cc1)OCO2	(4E)-N-Isobutyl-5-(1,3-benzodioxol-5-yl)-4-pentenamide	(4E)-N-Isobutyl-5-(1,3-benzodioxol-5-yl)-4-pentenamide;NCGC00380142-01!(E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-4-enamide;NCGC00380142-01	275.152144	2.00137	positive	nihnp	pluskal_nih_01P_A11_id
GTASPYCELGDMNM-UHFFFAOYSA-N	GTASPYCELGDMNM	CCCC1CC2=C(C(OC)O1)C(O)C(O)C(O)C2O	CCCC1CC2=C(C(OC)O1)C(O)C(O)C(O)C2O	NCGC00380143-01	NCGC00380143-01	274.141638	-0.6983000000000004	negative	nihnp	pluskal_nih_01P_A11_id
DIRWTXHNLLFBAL-PJTBNZIESA-N	DIRWTXHNLLFBAL	O=C(O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccc(O)cc1	O=C(O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1	NCGC00380551-01!(5Z)-4-(carboxymethyl)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid	NCGC00380551-01!(5Z)-4-(carboxymethyl)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid;NCGC00380551-01	552.147906	-1.4099199999999965	both	nihnp	pluskal_nih_01P_A11_id
ODGKTDLGCWUSEC-UHFFFAOYSA-N	ODGKTDLGCWUSEC	COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c3ccccc3)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1	COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c3ccccc3)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1	ACon1_001625	ACon1_001625;NCGC00180313-01;BRD-A36349818-001-01-6;[17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate;NCGC00180313-02	1096.545424	1.120990000000009	both	nihnp	pluskal_nih_01P_A12_id
AWCUZBLYCWUTRL-UHFFFAOYSA-N	AWCUZBLYCWUTRL	O=C(OCC1(O)C(O)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	O=C(OCC1(O)C(O)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	(+)-Zeylenol	(+)-Zeylenol;Uvaribonol B;CHEBI:172914;AKOS032947822;FT-0698980;(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate;[5-(BENZOYLOXY)-1,2,6-TRIHYDROXYCYCLOHEX-3-EN-1-YL]METHYL BENZOATE;NCGC00347554-03!(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate;NCGC00347554-02	384.120903	0.98228	both	nihnp	pluskal_nih_01P_A12_id
GWLZFGYOYSNHKO-UHFFFAOYSA-N	GWLZFGYOYSNHKO	CC(C)CCCC(=O)OCC1COC(=O)C1	CC(C)CCCC(=O)OCC1COC(=O)C1	NCGC00380145-01	NCGC00380145-01	228.136159	1.919	missing	nihnp	pluskal_nih_01P_A12_id
JQHCHMRMIDGIBW-UHFFFAOYSA-N	JQHCHMRMIDGIBW	Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O	Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O	CHEBI:182209	CHEBI:182209;6-(2,4-Dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one;NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one;NCGC00380148-01	270.146724	1.53828	both	nihnp	pluskal_nih_01P_A12_id
OWWJIYCJJLVSON-DQLSKFBESA-N	OWWJIYCJJLVSON	CC1OC(OCC2OC(OC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C(OC(=O)C=Cc2ccccc2)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O	[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-phenylprop-2-enoate	[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-phenylprop-2-enoate;CHEBI:181809;NCGC00380570-01	586.205027	0.0495799999999996	both	nihnp	pluskal_nih_01P_A12_id
JSGVRMXIAILPPO-UHFFFAOYSA-N	JSGVRMXIAILPPO	C=CC(C)(O)CCC1(C)C2=C(C(OC(C)=O)C(OC(C)=O)C1C)C(C)(C)CCC2	C=CC(C)(O)CCC1(C)C2=C(C(OC(C)=O)C(OC(C)=O)C1C)C(C)(C)CCC2	MEGxp0_000666	MEGxp0_000666;SCHEMBL9924540;ACon0_000580;ACon1_000855;NCGC00169292-01;BRD-A28156321-001-01-5;NCGC00169292-02![1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate;NCGC00169292-02	406.271924	4.729700000000005	positive	nihnp	pluskal_nih_01P_C2_id
PQCLZBCFLJVBGA-UHFFFAOYSA-N	PQCLZBCFLJVBGA	CC(C)=CC(=O)OC(C)(C)C1Cc2c(cc3oc(=O)ccc3c2)O1	CC(C)=CC(=O)OC(C)(C)C1Cc2c(cc3oc(=O)ccc3c2)O1	Isopropylidenylacetyl-marmesin	Isopropylidenylacetyl-marmesin;35178-20-2;2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl 3-methylbut-2-enoate;2-(7-Oxo-3,7-dihydro-2H-furo[3,2-g]chromen-2-yl)propan-2-yl 3-methylbut-2-enoate;Prantscimgin;SCHEMBL13337338;CHEBI:182094;DTXSID701345973;HY-N4178;AKOS037515345;CS-0032325;2-(7-oxo-2,3-dihydrouro[3,2-g]chromen-2-yl)propan-2-yl 3-methylbut-2-enoate;NCGC00347359-02	328.131074	3.3388500000000016	positive	nihnp	pluskal_nih_01P_C2_id
CLFOWTUGPBWLGH-UHFFFAOYSA-N	CLFOWTUGPBWLGH	C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O	C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O	MEGxm0_000208	MEGxm0_000208;ACon0_001435;CHEBI:182344;2-methylidene-3-(6-oxalooxyhexyl)butanedioic acid;NCGC00380163-01!2-methylidene-3-(6-oxalooxyhexyl)butanedioic acid;NCGC00380163-01	302.100168	0.9063	negative	nihnp	pluskal_nih_01P_C2_id
OJIYXYUCRVFSRV-UHFFFAOYSA-N	OJIYXYUCRVFSRV	O=c1oc2c(cccc2O)c(O)c1O	O=c1oc2c(cccc2O)c(O)c1O	3,4,8-Trihydroxycoumarin	3,4,8-Trihydroxycoumarin;SCHEMBL8492619;8-hydroxy-3,4-dihydroxycoumarin;3,4,8-TRIHYDROXYCHROMEN-2-ONE;2H-1-Benzopyran-2-one, 3,8-trihydroxy, >=95% (LC/MS-UV);NCGC00380165-01	194.021523	-0.0059599999999998	missing	nihnp	pluskal_nih_01P_C2_id
WYKQPGOKTKQHQG-SHGJSZTHSA-N	WYKQPGOKTKQHQG	O=C(CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	O=C(CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Parishin A	Parishin A;parishin;62499-28-9;tris[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate;ParishinA;MEGxp0_001261;ACon1_001288;HMS3886L14;HY-N2031;s9049;CCG-270605;NCGC00180665-01;AC-34561;MS-31851;CS-0018522;FT-0698699;tris[4-(beta-d-glucopyranosyloxy)benzyl] citrate;BRD-K91777423-001-01-5;Citric acid tris(p-beta-D-glucopyranosyloxybenzyl) ester;NCGC00180665-02!tris[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate;NCGC00180665-02	996.311067	-6.287359999999983	both	nihnp	pluskal_nih_01P_C3_id
RLYPFWBODVDUHT-UHFFFAOYSA-N	RLYPFWBODVDUHT	COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O	COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O	8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol	8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol;CHEBI:181503;NCGC00347503-03;NCGC00347503-02	430.256668	0.7869999999999999	both	nihnp	pluskal_nih_01P_C3_id
ZXQHQUXJMNGVJP-UHFFFAOYSA-N	ZXQHQUXJMNGVJP	COc1c(O)ccc(CCCOC(=O)CCc2ccc(O)cc2)c1	COc1c(O)ccc(CCCOC(=O)CCc2ccc(O)cc2)c1	3-(4-hydroxy-3-methoxyphenyl)propyl 3-(4-hydroxyphenyl)propanoate	3-(4-hydroxy-3-methoxyphenyl)propyl 3-(4-hydroxyphenyl)propanoate;3-(4-Hydroxyphenyl)propanoic acid 3-(4-hydroxy-3-methoxyphenyl)propyl ester;NCGC00380167-01	330.146724	1.7183499999999998	negative	nihnp	pluskal_nih_01P_C3_id
CGEQZXRFQKBBQJ-UHFFFAOYSA-N	CGEQZXRFQKBBQJ	COc1cc(O)c(Oc2c(Oc3cc(C)cc(O)c3O)c(C)cc(OC)c2)c(C)c1	COc1cc(O)c(Oc2c(Oc3cc(C)cc(O)c3O)c(C)cc(OC)c2)c(C)c1	NCGC00380168-01!3-[2-(2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-6-methylphenoxy]-5-methylbenzene-1,2-diol	NCGC00380168-01!3-[2-(2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-6-methylphenoxy]-5-methylbenzene-1,2-diol;NCGC00380168-01	412.152203	1.0046400000000002	negative	nihnp	pluskal_nih_01P_C3_id
RUEPXZDDWQCITK-HWKANZROSA-N	RUEPXZDDWQCITK	CC(O)(C(=O)O)C(O)COC(=O)C=Cc1cc(O)c(O)cc1	CC(O)(C(=O)O)C(O)COC(=O)/C=C/c1cc(O)c(O)cc1	NCGC00380169-01!4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid	NCGC00380169-01!4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid;NCGC00380169-01	312.084517	-1.12883	negative	nihnp	pluskal_nih_01P_C3_id
OLRLUJCFUDJRGB-UHFFFAOYSA-N	OLRLUJCFUDJRGB	C=CCc1ccc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1	C=CCc1ccc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1	NCGC00380568-01!2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol	NCGC00380568-01!2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol;NCGC00380568-01	458.178812	-3.099119999999997	both	nihnp	pluskal_nih_01P_C3_id
IMXVXFLNNGIIDL-DRHONXNKSA-N	IMXVXFLNNGIIDL	CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	CC1CC[C@]2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C	MEGxp0_001053	MEGxp0_001053;ACon1_001758;NCGC00180171-01;BRD-A38331280-001-01-1;(4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid;NCGC00180171-02	956.49808	0.0887000000000124	both	nihnp	pluskal_nih_01P_C4_id
OAGXTVOZBKKJKA-UHFFFAOYSA-N	OAGXTVOZBKKJKA	O=C(CCc1ccc(O)cc1)CC(O)CCc1cc(O)c(O)cc1	O=C(CCc1ccc(O)cc1)CC(O)CCc1cc(O)c(O)cc1	93559-25-2	93559-25-2;3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)-;7-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-1-(4-HYDROXYPHENYL)HEPTAN-3-ONE;ACon1_001699;DTXSID50537755;CHEBI:183366;NCGC00180232-01;BRD-A19656817-001-01-6;NCGC00180232-02	330.146724	1.1922499999999998	negative	nihnp	pluskal_nih_01P_C4_id
JQOQJRICPWKBGN-UHFFFAOYSA-N	JQOQJRICPWKBGN	COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	NCGC00347692-02!5,6-dibenzoyloxy-7-methoxycarbonyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	NCGC00347692-02!5,6-dibenzoyloxy-7-methoxycarbonyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;NCGC00347692-02	644.17412	-0.4953199999999982	both	nihnp	pluskal_nih_01P_C4_id
IQTTZQQJJBEAIM-UHFFFAOYSA-N	IQTTZQQJJBEAIM	CC(=O)OC(C)(C)C1Cc2c3oc(=O)ccc3ccc2O1	CC(=O)OC(C)(C)C1Cc2c3oc(=O)ccc3ccc2O1	(S)-Columbianetin acetate	(S)-Columbianetin acetate;CHEBI:182216;2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate;FT-0624032;2-(2-oxo-8,9-dihydrouro[2,3-h]chromen-8-yl)propan-2-yl acetate;NCGC00380174-01	288.099774	2.39255	missing	nihnp	pluskal_nih_01P_C4_id
CFIXUTVZYGLNCX-UHFFFAOYSA-N	CFIXUTVZYGLNCX	CC1(OC2OC(CO)C(O)C(O)C2O)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(OC2OC(CO)C(O)C(O)C2O)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	NCGC00380177-01	NCGC00380177-01	974.472259	-1.5058999999999874	missing	nihnp	pluskal_nih_01P_C4_id
RTTRTWCKPYQXFS-UHFFFAOYSA-N	RTTRTWCKPYQXFS	CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C=CC2(C(=O)O)CC1OC1OC(CO)C(O)C(O)C1O	CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C=CC2(C(=O)O)CC1OC1OC(CO)C(O)C(O)C1O	NCGC00380178-01!6-[[8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,9,10,12,12a,14,14a-dodecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid	NCGC00380178-01!6-[[8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,9,10,12,12a,14,14a-dodecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid;NCGC00380178-01	970.477345	-0.4546999999999923	both	nihnp	pluskal_nih_01P_C4_id
JWWFVRMFYKPZNE-VVIWCBLHSA-N	JWWFVRMFYKPZNE	CC(C)(O)C1Cc2c(O1)c(OC1OC(CO)C(O)C(O)C1O)c1oc(=O)ccc1c2	CC(C)(O)[C@@H]1Cc2c(O1)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1oc(=O)ccc1c2	Rutarin	Rutarin;20320-81-4;UNII-NBL6IC1992;NBL6IC1992;(2S)-2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one;Campesenin;7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-;2-(2-Hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one;C09309;CHEBI:69039;DTXSID80942474;E87169;(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl beta-D-glucopyranoside;(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-9-yl beta-D-glucopyranoside;2-(2-Hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl hexopyranoside;7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 9-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, S-;NCGC00380559-01	424.136947	-1.461959999999998	both	nihnp	pluskal_nih_01P_C4_id
KOWMJRJXZMEZLD-GKHNXXNSSA-N	KOWMJRJXZMEZLD	COc1c(O)c(OC)cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)c1	COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	Episyringaresinol	Episyringaresinol;51152-20-6;4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol;(+)-Episyringaresinol;(+)-Lirioresinol A;(+)-epi-syringaresinol;CHEMBL4088700;DTXSID301314744;4-[(3S,3aR,6R,6aR)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol;NCGC00380572-01!4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol;NCGC00380572-01	418.162768	0.3235199999999998	missing	nihnp	pluskal_nih_01P_C4_id
NPNNKDMSXVRADT-WEVVVXLNSA-N	NPNNKDMSXVRADT	COc1c(O)ccc(C=CC(=O)NCCc2ccc(O)cc2)c1	COc1c(O)ccc(/C=C/C(=O)NCCc2ccc(O)cc2)c1	N-trans-Feruloyltyramine	"N-trans-Feruloyltyramine;Moupinamide;Feruloyltyramine;66648-43-9;N-Feruloyltyramine;Alfrutamide;trans-N-Feruloyltyramine;65646-26-6;feruloyl tyramine;(e)-n-feruloyltyramine;N-trans-Feruloyltramine;WC99S6JM5Y;CHEBI:17818;(E)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide;2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-;(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-propenamide;(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide;""N-feruloyltyramine; Moupinamide"";MFCD17214811;(E)-Feruloyltyramine;N-Transferuloyl Tyramine;N-FERYROYLTYRAMINE;N-Trans-Feruloyl Tyramine;UNII-WC99S6JM5Y;N-[(E)-feruloyl]tyramine;N-E-FERULOYL TYRAMINE;CHEMBL206555;MEGxp0_000693;ACon1_001233;DTXSID30904143;HY-N2410;AKOS025287596;Moupinamide, >=95% (LC/MS-ELSD);NCGC00169550-01;MS-24583;(2,3)trans-N-(p-Hydroxyphenethyl)ferulamide;CS-0022611;N-P-TRANS-HYDROXYPHENETHYL FERULAMINE;C02717;F17679;BRD-K98045316-001-01-0;Q27102643;(E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-(4-HYDROXYPHENETHYL)ACRYLAMIDE;(E)-3-(4-Hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxy-phenyl)-ethyl]-acrylamide;2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-, (2E)-;NCGC00169550-02"	313.131408	0.98185	both	nihnp	pluskal_nih_01P_C5_id
UFFPHPAGEHMRFF-UHFFFAOYSA-N	UFFPHPAGEHMRFF	CC(C)=CCc1c(O)ccc(CC(N)C(=O)O)c1	CC(C)=CCc1c(O)ccc(CC(N)C(=O)O)c1	SCHEMBL16431143	SCHEMBL16431143;ACon1_001813;CHEBI:182673;NCGC00180112-01;2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid;NCGC00180112-02!2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid;NCGC00180112-02	249.136493	1.28347	positive	nihnp	pluskal_nih_01P_C5_id
UFDHNJJHPSGMFX-UHFFFAOYSA-N	UFDHNJJHPSGMFX	CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	Acetoxycycloheximide	Acetoxycycloheximide;Acetyloxycycloheximide;MLS002702835;Cycloheximide, acetoxy-;2885-39-4;GNF-Pf-3792;NSC32743;[3-[2-(2,6-dioxopiperidin-4-yl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl] acetate;4-Acetoxycycloheximide;AXM;SMR001566661;Antibiotic from Streptomyces albulus;E 73;NSC-32743;4-Acetoxy-cycloheximide;CHEMBL582983;cid_233768;SCHEMBL2712971;BDBM93519;DTXSID30863049;CCG-102455;CYCLOHEXIMIDE, 4-ACETOXY-(E-B);NCGC00246789-01;NCI60_002839;Glutarimide,5-dimethyl-2-oxocyclohexyl)ethyl]-, 5-acetate;Glutarimide,5-dimethyl-2-oxocyclohexyl)ethyl]-,5-acetate;3-[2-(2,6-Dioxo-4-piperidinyl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl acetate #;3-[2-(2,6-Dioxopiperidin-4-yl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl acetate;[3-[2-[2,6-bis(oxidanylidene)piperidin-4-yl]-1-oxidanyl-ethyl]-1,5-dimethyl-4-oxidanylidene-cyclohexyl] ethanoate;2, 4-[2-[5-(acetyloxy)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-, [1S-[1.alpha.(S*),3.alpha.,5.alpha.]]-;2, 4-[2-[5-(acetyloxy)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-, [1S-[1.alpha.(S*),3.beta.,5.beta.]]-;acetic acid [3-[2-(2,6-diketo-4-piperidyl)-1-hydroxy-ethyl]-4-keto-1,5-dimethyl-cyclohexyl] ester;acetic acid [3-[2-(2,6-dioxo-4-piperidinyl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl] ester;NCGC00246789-03![3-[2-(2,6-dioxopiperidin-4-yl)-1-hydroxyethyl]-1,5-dimethyl-4-oxocyclohexyl] acetate;NCGC00246789-03	339.168188	0.7271999999999992	both	nihnp	pluskal_nih_01P_C5_id
TYJVEVPHFXTUIC-RMPHRYRLSA-N	TYJVEVPHFXTUIC	CCC(=O)CCCOC1OC(CO)C(O)C(O)C1O	CCC(=O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380180-01	NCGC00380180-01	278.136553	-1.4377999999999995	negative	nihnp	pluskal_nih_01P_C5_id
JYNZPXSRTWSMPG-PBKLMPTNSA-N	JYNZPXSRTWSMPG	CC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(OC4OC(COC(=O)C(CC(=O)O)OC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O[C@@H]4O[C@H](COC(=O)C(CC(=O)O)OC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	NCGC00380183-01!4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-oxobutanoic acid	NCGC00380183-01!4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-oxobutanoic acid;NCGC00380183-01	872.201123	-3.4195199999999946	both	nihnp	pluskal_nih_01P_C5_id
QIJIOTTYIGBOQA-UHFFFAOYSA-N	QIJIOTTYIGBOQA	O=c1[nH]c2ccccc2c(-c2cc(O)ccc2)c1O	O=c1[nH]c2ccccc2c(-c2cc(O)ccc2)c1O	Viridicatol	Viridicatol;14484-44-7;3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one;2(1H)-Quinolinone, 3-hydroxy-4-(3-hydroxyphenyl)-;45P12JNE0L;Carbostyril, 3-hydroxy-4-(m-hydroxyphenyl)-;3-hydroxy-4-(3-hydroxyphenyl)-1,2-dihydroquinolin-2-one;UNII-45P12JNE0L;3-Hydroxy-4-(3-hydroxyphenyl)-2(1H)-quinolinone;3-hydroxy-4-(3-hydroxyphenyl)quinolin-2(1H)-one;MEGxm0_000057;ACon0_001482;DTXSID60893995;NSC794085;NSC-794085;4-(3-Hydroxyphenyl)-2,3-quinolinediol #;HY-116474;CS-0065593;F76730;3-hydroxy-4-(3-hydroxyphenyl) quinolin-2(1h)-one;Q27258853;NCGC00380299-01	253.073893	1.7729299999999997	both	nihnp	pluskal_nih_01P_C5_id
ROYIOVVKJBERGN-UHFFFAOYSA-N	ROYIOVVKJBERGN	CCCCCCCCC(C(=O)O)C(O)CC(=O)O	CCCCCCCCC(C(=O)O)C(O)CC(=O)O	3-hydroxy-2-octylpentanedioic acid	3-hydroxy-2-octylpentanedioic acid;MEGxm0_000206;ACon1_001105;CHEBI:183723;NCGC00169671-01;NCGC00169671-02	260.162374	2.2734	negative	nihnp	pluskal_nih_01P_C6_id
BOLQJTPHPSDZHR-UHFFFAOYSA-N	BOLQJTPHPSDZHR	COc1c(O)ccc(CCC(=O)O)c1	COc1c(O)ccc(CCC(=O)O)c1	1135-23-5	1135-23-5;3-(4-Hydroxy-3-methoxyphenyl)propionic acid;3-(4-Hydroxy-3-methoxyphenyl)propanoic acid;dihydroferulic acid;Hydroferulic acid;Dihydroconiferylic acid;3-(4-Hydroxymethyl)propionic acid;Benzenepropanoic acid, 4-hydroxy-3-methoxy-;O01RNC700M;.beta.-(4-Hydroxy-3-methoxyphenyl)propionic acid;4-Hydroxy-3-methoxy-benzenepropanoic acid;3-(4-hydroxy-3-methoxy-phenyl)propanoic acid;UNII-O01RNC700M;Hydroferulic;EINECS 214-489-5;Dihydro Ferulic Acid;bmse010023;SCHEMBL347918;3-METHOXYPHLORETIC ACID;CHEMBL387842;CHEBI:86612;AMY3788;DTXSID90150427;HY-N7080;MFCD00016558;s5135;STK662207;AKOS000166726;CCG-266549;DS-6102;Benzenepropanoic acid, 4-hydroxy-3-methoxy;DB-021661;3-(3-methoxy-4-hydroxyphenyl)propanoic acid;CS-0030749;FT-0613672;H1180;3-(4-hydroxy-3-methoxy-phenyl)propionic acid;3-(4-hydroxy-3-methoxyphenyl)-propionic acid;3-(4-hydroxy-3-methoxy-phenyl)-propionic acid;3-(4-Hydroxy-3-methoxyphenyl)propanoic acid #;3-METHOXY-4-HYDROXYPHENYLPROPIONIC ACID;A50645;EN300-111281;(4-HYDROXY-3-METHOXYPHENYL)PROPIONIC ACID;HYDROCINNAMIC ACID, 4-HYDROXY-3-METHOXY-;J-002977;.BETA.-3-METHOXY-4-HYDROXYPHENYLPROPIONIC ACID;Q10395564;F1905-6428;Z317038020;3-(4-Hydroxy-3-methoxyphenyl)propionic acid, >=96.0% (T);NCGC00380184-01	196.073559	0.4384699999999998	missing	nihnp	pluskal_nih_01P_C6_id
UTTPOJQLSFTSAZ-UHFFFAOYSA-N	UTTPOJQLSFTSAZ	CC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCN(C)C(=O)CCC(=O)O	CC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCN(C)C(=O)CCC(=O)O	NCGC00380186-01	NCGC00380186-01	442.279135	0.7989000000000026	missing	nihnp	pluskal_nih_01P_C6_id
ZPUOWQZPFGUNIS-JIKMCCCNSA-N	ZPUOWQZPFGUNIS	CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O	CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380190-01!3,15,21-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoic acid	NCGC00380190-01!3,15,21-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoic acid;NCGC00380190-01	874.477345	-1.7220999999999915	both	nihnp	pluskal_nih_01P_C6_id
FLLRZSQAKUHACV-UHFFFAOYSA-N	FLLRZSQAKUHACV	Cc1cc(O)cc(Oc2cc(O)c(CC(O)C(C)(C)O)c(C)c2)c1	Cc1cc(O)cc(Oc2cc(O)c(CC(O)C(C)(C)O)c(C)c2)c1	1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol	1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol;CHEBI:182318;NCGC00380298-01	332.162374	1.16747	both	nihnp	pluskal_nih_01P_C6_id
BPCRVQOBIAIVSF-SOFGYWHQSA-N	BPCRVQOBIAIVSF	C=C(C=CC(CCC(=O)O)C(C)C)CCC(C)=O	C=C(/C=C/C(CCC(=O)O)C(C)C)CCC(C)=O	CHEBI:182811	CHEBI:182811;(E)-7-methylidene-10-oxo-4-propan-2-ylundec-5-enoic acid;NCGC00380303-01!(E)-7-methylidene-10-oxo-4-propan-2-ylundec-5-enoic acid;NCGC00380303-01	252.172545	3.605000000000003	both	nihnp	pluskal_nih_01P_C6_id
MGQMHWZXSBFPMH-PEQRZCQJSA-N	MGQMHWZXSBFPMH	CC(C)CCCCCC(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CC(C)CCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	CHEBI:181750	CHEBI:181750;[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate;NCGC00380191-01![(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate;NCGC00380191-01	482.236327	-2.239799999999996	both	nihnp	pluskal_nih_01P_C7_id
LGGJSHGJCMYMKU-UHFFFAOYSA-N	LGGJSHGJCMYMKU	CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(O)C1(C)Oc3c(c(=O)oc(-c4cnccc4)c3)C(O)C21	CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(O)C1(C)Oc3c(c(=O)oc(-c4cnccc4)c3)C(O)C21	CHEBI:181527	CHEBI:181527;NCGC00380192-01!;(5-Acetyloxy-9,18-dihydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl acetate;NCGC00380192-01	541.231182	3.1872500000000024	both	nihnp	pluskal_nih_01P_C7_id
AERAMEUFSDVACO-BNDUWSGGSA-N	AERAMEUFSDVACO	CCCCCC(O)CC(=O)OC1C(OC2C(COC(C)=O)OC(OCC(O)CCCCCCCCCCCC(O)CC(=O)O)C(O)C2O)OC(CO)C(O)C1OC(C)=O	CCCCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCC(O)CC(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O	NCGC00380193-01!16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxyoctanoyloxy)oxan-2-yl]oxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3,15-dihydroxyhexadecanoic acid	NCGC00380193-01!16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxyoctanoyloxy)oxan-2-yl]oxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3,15-dihydroxyhexadecanoic acid;NCGC00380193-01	854.45113	1.138500000000005	both	nihnp	pluskal_nih_01P_C7_id
YOVHKZIRPWDPLZ-UHFFFAOYSA-N	YOVHKZIRPWDPLZ	CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O	CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O	NCGC00380195-01	NCGC00380195-01	274.120509	2.1479	negative	nihnp	pluskal_nih_01P_C7_id
JFTUBAXWPXSZEH-ZAJAATJQSA-N	JFTUBAXWPXSZEH	CC=CC=CC=CC1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CC(=O)O	C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CC(=O)O	NCGC00380196-01!2-[5-chloro-7-(3,5-dihydroxyhexanoyloxy)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]acetic acid	NCGC00380196-01!2-[5-chloro-7-(3,5-dihydroxyhexanoyloxy)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]acetic acid;NCGC00380196-01	505.150345	2.3114	positive	nihnp	pluskal_nih_01P_C7_id
QBDBVPLPOMHRPN-DWRCERIWSA-N	QBDBVPLPOMHRPN	CC=CC=CC=CC(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12	NCGC00380197-01!2-[[2-(1,3-dicarboxypropyl)-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-4-yl]amino]pentanedioic acid	NCGC00380197-01!2-[[2-(1,3-dicarboxypropyl)-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-4-yl]amino]pentanedioic acid;NCGC00380197-01	644.29451	3.1659000000000024	positive	nihnp	pluskal_nih_01P_C7_id
LREHNMAHTSUHBC-JWVJYVHFSA-N	LREHNMAHTSUHBC	CC=CC=CC=CC1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O	C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O	NCGC00380198-01!4-[5-chloro-7-(3,5-dihydroxyhexanoyloxy)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid	NCGC00380198-01!4-[5-chloro-7-(3,5-dihydroxyhexanoyloxy)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid;NCGC00380198-01	533.181645	3.091600000000001	both	nihnp	pluskal_nih_01P_C7_id
GJRRBURMULHWIH-ZYUHXDNHSA-N	GJRRBURMULHWIH	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1	NCGC00380206-01!5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one	NCGC00380206-01!5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one;NCGC00380206-01	352.144137	3.2528000000000024	missing	nihnp	pluskal_nih_01P_C8_id
MIVWVMMAZAALNA-UHFFFAOYSA-N	MIVWVMMAZAALNA	CCCCCCCC(O)C1C(=O)OCC1CO	CCCCCCCC(O)C1C(=O)OCC1CO	2-(1'-hydroxyoctyl)-3-hydroxymethylbutanolide	2-(1'-hydroxyoctyl)-3-hydroxymethylbutanolide;SCHEMBL17866984;4-(Hydroxymethyl)-3-(1-hydroxyoctyl)oxolan-2-one;NCGC00380302-01	244.167459	1.4893	missing	nihnp	pluskal_nih_01P_C8_id
HHNCJFKRMZDTHW-WZUFQYTHSA-N	HHNCJFKRMZDTHW	CC=C(C)C(=O)OC(C)(C)C1Cc2c(cc3oc(=O)ccc3c2)O1	C/C=C(/C)C(=O)OC(C)(C)C1Cc2c(cc3oc(=O)ccc3c2)O1	MEGxp0_002065	MEGxp0_002065;ACon1_002110;HHNCJFKRMZDTHW-WZUFQYTHSA-;BRD-A79401105-001-01-5;NCGC00179820-03!2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl (Z)-2-methylbut-2-enoate;NCGC00179820-03	328.131074	3.3388500000000016	positive	nihnp	pluskal_nih_01P_C9_id
FZSYYVOKNJZJTF-UHFFFAOYSA-N	FZSYYVOKNJZJTF	CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O	CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O	2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol	2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00347555-02	535.408418	2.502000000000001	both	nihnp	pluskal_nih_01P_C9_id
IVEJMWCGEFICJC-UHFFFAOYSA-N	IVEJMWCGEFICJC	CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C	CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C	[5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate	[5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate;CHEBI:182203;NCGC00347760-02	326.172939	1.6495999999999993	positive	nihnp	pluskal_nih_01P_C9_id
NZGSNQJCTOMELT-UHFFFAOYSA-N	NZGSNQJCTOMELT	Cc1c(C)c(C(=O)O)c(O)c(C)c1O	Cc1c(C)c(C(=O)O)c(O)c(C)c1O	2,4-dihydroxy-3,5,6-trimethylbenzoic acid	2,4-dihydroxy-3,5,6-trimethylbenzoic acid;3,5-dimethylorsellinic acid;16308-82-0;Benzoic acid, 2,4-dihydroxy-3,5,6-trimethyl-;DTBA;starbld0019509;SCHEMBL274096;MEGxm0_000189;DTXSID60600969;CHEBI:132131;CCG-261986;Q27225434;NCGC00380207-01	196.073559	0.5775999999999999	negative	nihnp	pluskal_nih_01P_C9_id
HIVUDBSYRZRZSH-DYDXLFEJSA-N	HIVUDBSYRZRZSH	CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	NCGC00380208-01!bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-hydroxy-3-methylpentanedioate	NCGC00380208-01!bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-hydroxy-3-methylpentanedioate;NCGC00380208-01	698.2422	-3.672439999999991	both	nihnp	pluskal_nih_01P_C9_id
QSBIUKCZJBBYIL-UHFFFAOYSA-N	QSBIUKCZJBBYIL	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(OC8OCC(O)C(O)C8O)C7O)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(OC8OCC(O)C(O)C8O)C7O)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	NCGC00380211-01!10-[6-[[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	NCGC00380211-01!10-[6-[[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00380211-01	1012.524295	0.2237000000000073	both	nihnp	pluskal_nih_01P_C9_id
SLCFAIQTHOPISH-UHFFFAOYSA-N	SLCFAIQTHOPISH	CC(C)CCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1	CC(C)CCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1	Panosialine wA	Panosialine wA;Panosialin wA;J3.568.574J;NCGC00380294-01	400.228345	5.083870000000006	negative	nihnp	pluskal_nih_01P_C9_id
JGMROMZJBQKIDK-UHFFFAOYSA-N	JGMROMZJBQKIDK	CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1	CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1	NCGC00380212-01![3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate	NCGC00380212-01![3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate;NCGC00380212-01	462.210112	-1.6805999999999972	both	nihnp	pluskal_nih_01P_C10_id
XREDRJVZJRMVHB-UHFFFAOYSA-N	XREDRJVZJRMVHB	CCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C	CCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C	NCGC00380215-01!	NCGC00380215-01!;NCGC00380215-01	530.360739	5.431100000000005	both	nihnp	pluskal_nih_01P_C10_id
OUZBWJQQLMMOSN-GQIQXOTMSA-N	OUZBWJQQLMMOSN	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	NCGC00380216-01	NCGC00380216-01	1150.540733	-4.001399999999998	both	nihnp	pluskal_nih_01P_C10_id
KSQUXZFVIOCIHF-MXNNCRBYSA-N	KSQUXZFVIOCIHF	CC(C)CCC(O)CCOC1OC(CO)C(O)C(O)C1O	CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380218-01!(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-hydroxy-6-methylheptoxy)oxane-3,4,5-triol	NCGC00380218-01!(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-hydroxy-6-methylheptoxy)oxane-3,4,5-triol;NCGC00380218-01	308.183503	-1.0098999999999994	negative	nihnp	pluskal_nih_01P_C10_id
SAVFIMRLAWCZGX-UHFFFAOYSA-N	SAVFIMRLAWCZGX	CC1CC(C)C(=O)C(C2CC(CC(N)=O)CC(=O)O2)C1	CC1CC(C)C(=O)C(C2CC(CC(N)=O)CC(=O)O2)C1	2-[2-(3,5-dimethyl-2-oxo-cyclohexyl)-6-oxo-tetrahydro-pyran-4yl]-acetamide	2-[2-(3,5-dimethyl-2-oxo-cyclohexyl)-6-oxo-tetrahydro-pyran-4yl]-acetamide;CHEBI:182317;2-[2-(3,5-dimethyl-2-oxocyclohexyl)-6-oxooxan-4-yl]acetamide;NCGC00380295-01!2-[2-(3,5-dimethyl-2-oxocyclohexyl)-6-oxooxan-4-yl]acetamide;NCGC00380295-01	281.162708	1.4349	missing	nihnp	pluskal_nih_01P_C10_id
OSDHWYZIXWDLGD-UHFFFAOYSA-N	OSDHWYZIXWDLGD	CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O	CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O	NCGC00347880-02!2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoic acid	NCGC00347880-02!2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoic acid;NCGC00347880-02	331.174336	-1.3963999999999956	both	nihnp	pluskal_nih_01P_C11_id
GZVMBXDQUQRICT-UHFFFAOYSA-N	GZVMBXDQUQRICT	COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	SCHEMBL12556692	SCHEMBL12556692;NCGC00380220-01!3-[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;NCGC00380220-01	858.424915	-1.2413999999999914	both	nihnp	pluskal_nih_01P_C11_id
CAXDNOAMAQQQMX-UHFFFAOYSA-N	CAXDNOAMAQQQMX	COc1cc(CCc2ccc(OCC(O)C(C)(C)O)cc2)cc2c1OCO2	COc1cc(CCc2ccc(OCC(O)C(C)(C)O)cc2)cc2c1OCO2	1-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-3-methylbutane-2,3-diol	1-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-3-methylbutane-2,3-diol;NCGC00380221-01	374.172939	0.7606399999999999	positive	nihnp	pluskal_nih_01P_C11_id
IPZZBVCXYLYDGH-UHFFFAOYSA-N	IPZZBVCXYLYDGH	COC(CCC(=O)CCc1cc(O)c(O)cc1)Cc1cc(O)c(O)cc1	COC(CCC(=O)CCc1cc(O)c(O)cc1)Cc1cc(O)c(O)cc1	NCGC00380224-01!1,7-bis(3,4-dihydroxyphenyl)-6-methoxyheptan-3-one	NCGC00380224-01!1,7-bis(3,4-dihydroxyphenyl)-6-methoxyheptan-3-one;NCGC00380224-01	360.157288	1.0895399999999995	negative	nihnp	pluskal_nih_01P_C11_id
HOXFNEPVXKQDSO-UHFFFAOYSA-N	HOXFNEPVXKQDSO	COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(C(=O)O)c1	COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(C(=O)O)c1	NCGC00380225-01!3-methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzoic acid	NCGC00380225-01!3-methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzoic acid;NCGC00380225-01	376.152203	1.0077300000000002	positive	nihnp	pluskal_nih_01P_C11_id
ZBUMLAXYOMYUCL-UHFFFAOYSA-N	ZBUMLAXYOMYUCL	COc1c(Oc2c(OC)cc(C(O)C(O)CO)cc2)ccc(C(=O)O)c1	COc1c(Oc2c(OC)cc(C(O)C(O)CO)cc2)ccc(C(=O)O)c1	NCGC00380226-01!3-methoxy-4-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]benzoic acid	NCGC00380226-01!3-methoxy-4-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]benzoic acid;NCGC00380226-01	364.115818	-0.3781600000000005	negative	nihnp	pluskal_nih_01P_C11_id
ZWBYHLQWDBQQQU-QPJJXVBHSA-N	ZWBYHLQWDBQQQU	COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(C=CC(=O)O)cc2OC)c1	COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(/C=C/C(=O)O)cc2OC)c1	NCGC00380227-01!(E)-3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid	NCGC00380227-01!(E)-3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid;NCGC00380227-01	420.142032	-0.4323699999999995	negative	nihnp	pluskal_nih_01P_C11_id
RUUZDCZRFRLJFC-UHFFFAOYSA-N	RUUZDCZRFRLJFC	NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O	NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O	Aspernigrin A	Aspernigrin A;6-benzyl-4-oxo-1H-pyridine-3-carboxamide;6-Benzyl-4-oxo-1,4-dihydropyridine-3-carboxamide;773855-60-0;CHEMBL3745791;DTXSID30471380;CHEBI:133846;2-Benzyl-4-oxo-1,4-dihydropyridine-5-carboxamide;(6-benzyl-4-oxo-1,4-dihydropyridin-3-yl)-carboxamide;NCGC00380293-01	228.089878	1.8003600000000004	both	nihnp	pluskal_nih_01P_C11_id
BPIMOIWHAHUBPJ-SSDOTTSWSA-N	BPIMOIWHAHUBPJ	CCc1c2OC(C)CC(=O)c2c(OC)cc1O	CCc1c2O[C@H](C)CC(=O)c2c(OC)cc1O	(2R)-8-ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one	(2R)-8-ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one;MEGxm0_000037;ACon0_000655;ACon1_000106;CHEBI:190932;NCGC00168790-01;BRD-K90651275-001-01-2;NCGC00168790-02	236.104859	0.8202499999999999	missing	nihnp	pluskal_nih_01P_C12_id
MFMBOHMTFYYVAI-SSDOTTSWSA-N	MFMBOHMTFYYVAI	COc1c2C(=O)CC(C)Oc2c(CCO)c(O)c1	COc1c2C(=O)C[C@@H](C)Oc2c(CCO)c(O)c1	LL-D-253alpha	LL-D-253alpha;92589-99-6;(2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one;MLS000877003;MEGxm0_000036;CHEMBL1432575;ACon0_001037;ACon1_001411;DTXSID801345633;HMS2267G19;NCGC00180534-01;SMR000440612;BRD-K94449952-001-01-7;(R)-2,3-Dihydro-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-4H-1-benzopyran-4-one;NCGC00180534-02	252.099774	-0.20735	both	nihnp	pluskal_nih_01P_C12_id
AZUKRZGSIRBRCH-UHFFFAOYSA-N	AZUKRZGSIRBRCH	CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1	CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1	CHEBI:181547	CHEBI:181547;3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-6-phenylhexanamide;NCGC00347618-02!3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-6-phenylhexanamide;NCGC00347618-02	321.194008	1.4077899999999994	both	nihnp	pluskal_nih_01P_C12_id
MNGUOJFSPDEZLA-UHFFFAOYSA-N	MNGUOJFSPDEZLA	CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	NCGC00380231-01!5-[6-carboxy-3-[6-carboxy-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid	NCGC00380231-01!5-[6-carboxy-3-[6-carboxy-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid;NCGC00380231-01	1146.509433	-1.1926999999999883	both	nihnp	pluskal_nih_01P_C12_id
SCYOPUASTLSBIC-ROLYLJTKSA-N	SCYOPUASTLSBIC	CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)C)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]4O)O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00380232-01	NCGC00380232-01	1130.514518	-0.1650999999999893	both	nihnp	pluskal_nih_01P_C12_id
HHHJANBAZIPBMQ-UHFFFAOYSA-N	HHHJANBAZIPBMQ	COc1c2oc3c(ccc(O)c3)c(=O)c2c(O)cc1O	COc1c2oc3c(ccc(O)c3)c(=O)c2c(O)cc1O	NCGC00380233-01!1,3,6-trihydroxy-4-methoxyxanthen-9-one	NCGC00380233-01!1,3,6-trihydroxy-4-methoxyxanthen-9-one;NCGC00380233-01	274.047738	0.2650099999999998	negative	nihnp	pluskal_nih_01P_C12_id
DPJZYONMQLGZJE-UHFFFAOYSA-N	DPJZYONMQLGZJE	CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3c(O)cc(O)cc3)c(=O)c2c1	CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3c(O)cc(O)cc3)c(=O)c2c1	CHEMBL2159048	CHEMBL2159048;erythraddison II;BDBM50394208;3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one;NCGC00380292-01	406.178024	4.189000000000004	missing	nihnp	pluskal_nih_01P_C12_id
RIRIPDPAMZKRKD-UKBOIMOLSA-N	RIRIPDPAMZKRKD	O=c1c(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	NCGC00385414-01!3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	NCGC00385414-01!3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;NCGC00385414-01	742.195644	-5.715189999999986	both	nihnp	pluskal_nih_01P_E2_id
NMZDJTDURFIQKE-WPMCBUBKSA-N	NMZDJTDURFIQKE	COc1c(OC2OC(CO)C(O)C(O)C2O)c2c(c(O)c1)c(=O)c(OC1OC(C)C(O)C(O)C1O)c(-c1cc(O)c(O)cc1)o2	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c(O)c1)c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c(-c1cc(O)c(O)cc1)o2	CHEMBL4090955	CHEMBL4090955;3-(alpha-L-Rhamnopyranosyloxy)-8-(beta-D-glucopyranosyloxy)-3',4',5-trihydroxy-7-methoxyflavone;NCGC00385418-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;NCGC00385418-01	640.16395	-4.712609999999989	both	nihnp	pluskal_nih_01P_E2_id
ZMZIJISGTULHCL-VOTSOKGWSA-N	ZMZIJISGTULHCL	CC=CC(=O)c1c(OC)c2c(OC)cc(OC)cc2cc1OC	C/C=C/C(=O)c1c(OC)c2c(OC)cc(OC)cc2cc1OC	Guieranone A	Guieranone A;(E)-1-(1,3,6,8-tetramethoxynaphthalen-2-yl)but-2-en-1-one;Guieranone;CHEMBL477526;SCHEMBL14785502;CHEBI:181490;(2E)-1-(1,3,6,8-tetramethoxy-2-naphthyl)but-2-en-1-one;1-(1,3,6,8-Tetramethoxy-naphthalen-2-yl)-but-2-en-1-one;2-buten-1-one, 1-(1,3,6,8-tetramethoxy-2-naphthalenyl)-, (2E)-;NCGC00385420-01!(E)-1-(1,3,6,8-tetramethoxynaphthalen-2-yl)but-2-en-1-one;NCGC00385420-01	316.131074	1.30023	positive	nihnp	pluskal_nih_01P_E2_id
RRCGNPRHZQPOOT-UHFFFAOYSA-N	RRCGNPRHZQPOOT	CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	CHEBI:182832	CHEBI:182832;2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00385426-01!2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00385426-01	496.303618	0.8263999999999989	both	nihnp	pluskal_nih_01P_E2_id
VJAXSGXKVCCJNY-UHFFFAOYSA-N	VJAXSGXKVCCJNY	CC(C)(CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O	CC(C)(CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O	CHEBI:182931	CHEBI:182931;17-[2,3-dihydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00385427-01!17-[2,3-dihydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00385427-01	642.361527	-0.3217999999999974	both	nihnp	pluskal_nih_01P_E2_id
PSFMBXYUQFAGAM-QPJJXVBHSA-N	PSFMBXYUQFAGAM	CC1OC(OC2C(O)C(COC(=O)C=Cc3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	[4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	[4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00385433-01	786.258244	-5.150759999999986	both	nihnp	pluskal_nih_01P_E2_id
FYTOTHFWELWOCG-UHFFFAOYSA-N	FYTOTHFWELWOCG	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;NCGC00385434-01	594.15847	-3.4345900000000005	both	nihnp	pluskal_nih_01P_E2_id
NAQNISJXKDSYJD-DHWIRCOFSA-N	NAQNISJXKDSYJD	COc1c(O)cc(-c2c(OC3OC(C)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)cc1O	COc1c(O)cc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)cc1O	Mearnsitrin	"Mearnsitrin;30484-88-9;2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;CHEMBL3109438;Mearncitrin;""Mearnsetin 3-rhamnoside; Myricetin 4'-methyl ether-3-O-rhamnoside"";MEGxp0_000937;ACon1_001228;CHEBI:167827;DTXSID301318239;BDBM50446574;AKOS032962125;Mearnsitrin, >=95% (LC/MS-ELSD);NCGC00169555-01;BRD-K00587908-001-01-2;NCGC00169555-02"	478.111126	-2.18571	both	nihnp	pluskal_nih_01P_E3_id
XZQLSABETMKIGG-UHFFFAOYSA-N	XZQLSABETMKIGG	COc1cc2c(cc1)oc(-c1ccccc1)cc2=O	COc1cc2c(cc1)oc(-c1ccccc1)cc2=O	6-Methoxyflavone	6-Methoxyflavone;26964-24-9;6-Methoxy-2-phenyl-4H-chromen-4-one;6-methoxy-2-phenylchromen-4-one;4H-1-Benzopyran-4-one, 6-methoxy-2-phenyl-;Flavone, 6-methoxy-;QAX7R06N2Q;CHEMBL137586;6-Methoxy-2-phenyl-4-benzopyrone;BRN 0218520;EINECS 248-144-5;6-Methoxy-2-phenyl-4H-1-benzopyran-4-one;6-Methoxy-2-phenyl-chromen-4-one;MFCD00017322;Maybridge4_001878;6-Methoxyflavone, 99%;4H-1-Benzopyran-4-one,6-methoxy-2-phenyl-;UNII-QAX7R06N2Q;METHOXYFLAVONE, 6-;Oprea1_826922;5-18-02-00257 (Beilstein Handbook Reference);MLS002473406;BIDD:ER0437;SCHEMBL312059;MEGxp0_001705;ACon1_000249;DTXSID50181459;CHEBI:193017;HMS1526F08;BDBM50081946;LMPK12110100;STL561017;AKOS002246841;CCG-250451;DS-9912;NCGC00177162-01;NCGC00177162-02;SMR001397497;DB-047071;CS-0166748;FT-0638654;M1346;D81756;J-016633;BRD-K41667702-001-02-9;NCGC00177162-03	252.078644	3.097640000000002	positive	nihnp	pluskal_nih_01P_E3_id
RNWHJFUXZQBBLK-VWJHISDNSA-N	RNWHJFUXZQBBLK	CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O	CC1=CC(=O)CC2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O	MEGxp0_001616	MEGxp0_001616;ACon1_000241;NCGC00180747-01;BRD-A44537015-001-01-7;NCGC00180747-02!5-[(1S,2R,4aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid;NCGC00180747-02	320.235145	4.855200000000004	positive	nihnp	pluskal_nih_01P_E3_id
WKDMJJFSCAZJHE-DODNOZFWSA-N	WKDMJJFSCAZJHE	CC(=O)OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)C(O)C(O)C1O	CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	1-[2-(6-O-Acetyl-beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone	1-[2-(6-O-Acetyl-beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone;NCGC00385166-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate;NCGC00385166-01	478.147512	-1.59066	negative	nihnp	pluskal_nih_01P_E3_id
YLWQTYZKYGNKPI-HMGRVEAOSA-N	YLWQTYZKYGNKPI	O=c1c(O)c(-c2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c12	Qercetin3'-glucoside	Qercetin3'-glucoside;SCHEMBL5013195;CHEMBL1222354;BDBM226183;Quercetin 3'-O-beta-D-glucoside (12);NCGC00385170-01!3,5,7-trihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;NCGC00385170-01	464.095476	-2.7595	both	nihnp	pluskal_nih_01P_E3_id
IZCOBQSZMYGEDP-UHFFFAOYSA-N	IZCOBQSZMYGEDP	CC(C)=CCc1c(O)ccc(C(=O)CCc2ccc(O)cc2)c1O	CC(C)=CCc1c(O)ccc(C(=O)CCc2ccc(O)cc2)c1O	SCHEMBL5515026	SCHEMBL5515026;CHEBI:143752;NCGC00385174-01!1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one;NCGC00385174-01	326.151809	2.5762400000000016	negative	nihnp	pluskal_nih_01P_E3_id
IKMYHRZEPWIULH-JJPXTECOSA-N	IKMYHRZEPWIULH	CC1OC(Oc2c(-c3c4oc(=O)c(Oc5cc6c(cc5)ccc(=O)o6)cc4ccc3O)c3c(cc2)ccc(=O)o3)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3c4oc(=O)c(Oc5cc6c(cc5)ccc(=O)o6)cc4ccc3O)c3c(cc2)ccc(=O)o3)[C@H](O)[C@H](O)[C@H]1O	Edgeworoside A	Edgeworoside A;7-hydroxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one;120040-21-3;NCGC00385175-01	628.121691	2.5617500000000013	both	nihnp	pluskal_nih_01P_E3_id
QJWRRPPVKXMSJD-VXJOFSGDSA-N	QJWRRPPVKXMSJD	O=c1c(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	MEGxp0_001324	MEGxp0_001324;MEGxp0_001425;ACon1_001236;NCGC00169547-02!3-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;NCGC00169547-02	596.137735	-4.294599999999996	both	nihnp	pluskal_nih_01P_E4_id
GGIDHIBVLYVTAU-QGPLIYBISA-N	GGIDHIBVLYVTAU	COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OC	COc1cc(O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	MEGxp0_000125	MEGxp0_000125;ACon1_001287;NCGC00180666-01;BRD-A79060539-001-01-5;(2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol;NCGC00180666-02	478.168641	-4.495239999999991	both	nihnp	pluskal_nih_01P_E4_id
FAXXHNWVMKTOFF-UXBLZVDNSA-N	FAXXHNWVMKTOFF	O=C(CCCCCCC=Cc1cc2c(cc1)OCO2)N1CCCCC1	O=C(CCCCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1	Piperolein B	Piperolein B;PIPERROLEIN B;Piperoleine B;30505-89-6;CHEMBL256214;MEGxp0_000205;SCHEMBL15471329;ACon1_000259;CHEBI:177772;DTXSID101317592;BDBM50479140;NCGC00180733-01;BRD-K04771916-001-01-8;(8E)-9-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-8-nonen-1-one;(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one;Piperidine, 1-[(8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-;(8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one;(E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one;8-Nonen-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (8E)-;Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-, (E)-;Piperidine, 1-[9-[3,4-(methylenedioxy)phenyl]-8-nonenoyl]-, (E)-;NCGC00180733-02!(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one;NCGC00180733-02	343.214744	3.802070000000003	positive	nihnp	pluskal_nih_01P_E4_id
XMOCLSLCDHWDHP-WFASDCNBSA-N	XMOCLSLCDHWDHP	Oc1cc(O)c2CC(O)C(c3cc(O)c(O)c(O)c3)Oc2c1	Oc1cc(O)c2C[C@H](O)[C@H](c3cc(O)c(O)c(O)c3)Oc2c1	(+)-epigallocatechin	(+)-epigallocatechin;(+)-epi-gallocatechin;CHEMBL130415;CHEBI:71227;(2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2S,3S)-flavan-3,3',4',5,5',7-hexol;(2S,3S)-flavan-3,5,7,3',4',5'-hexol;(+)-cis-3,3',4',5,5',7-hexahydroxyflavane;(2S,3S)-2-(3,4,5-Trihydroxyphenyl)chroman-3,5,7-triol;(+)-cis-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol;(2S,3S)-(+)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;136892-45-0;(2S,3S)-epigallocatechin;SCHEMBL1972938;ACon1_000192;BDBM50135171;NCGC00180795-01;Q27139456;3BC1BF1C-D95B-4EB2-943E-C1F59C7501A0;(2S,3S)-2-(3,4,5-Trihydroxy-phenyl)-chroman-3,5,7-triol;NCGC00180795-02	306.073953	-1.6321800000000006	negative	nihnp	pluskal_nih_01P_E4_id
KISJFUMXCJBLJV-NNNWQWOPSA-N	KISJFUMXCJBLJV	C=C(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C	C=C(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	CHEBI:182972	CHEBI:182972;NCGC00385187-01;(2S,3S,9R,13R,14S,16R)-2,16-dihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one	664.382263	1.5737	negative	nihnp	pluskal_nih_01P_E4_id
GSWZMFDCPMPHDL-UHFFFAOYSA-N	GSWZMFDCPMPHDL	COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc6c(cc5)OCO6)cc4)C(C)C3C)cc2)cc1	COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc6c(cc5)OCO6)cc4)C(C)C3C)cc2)cc1	Manassantin B	Manassantin B;88497-88-5;CID 11399874;1-(1,3-benzodioxol-5-yl)-2-[4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol;Manassantin B , HPLC Grade;SCHEMBL2156708;MFCD32068060;NCGC00385191-01	716.319662	3.6181800000000033	positive	nihnp	pluskal_nih_01P_E4_id
JIHNIFVHUVCKQA-UNLBHNSFSA-N	JIHNIFVHUVCKQA	CC(=O)OC(CC1(C)C(C)CCC(=O)C1C)C(C)=CCc1c(O)c(C=O)c(C)c(Cl)c1O	CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1O	38965-84-3	38965-84-3;[(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate;NCGC00385196-01![(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate;NCGC00385196-01	464.196566	4.235170000000005	negative	nihnp	pluskal_nih_01P_E4_id
PXGWEUQZDRUMRE-UNZYZCBSSA-N	PXGWEUQZDRUMRE	O=C(OC1C(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(O[C@H]1[C@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1	53209-27-1	"53209-27-1;2''-Galloylhyperin;2''-O-Galloylhyperin;2'-O-galloylhyperin;""2""""-O-Galloylhyperin"";2-O-Galloylhyperin;Quercetin 3-beta-galactoside-2''-gallate;CHEMBL505880;[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate;Q-100605;(2S,3R,4S,5R,6R)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate;4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-b-D-galactopyranosyl]oxy]-;FT-0689359;Quercetin-3-O-(2'-galloyl)-beta-D-galactopyranoside;DTXSID50971993;CHEBI:190973;HY-N0526;BDBM50478869;MFCD07781428;AC-34477;CS-0009061;2 inverted exclamation mark+/--O-GALLOYLHYPERIN;Quercetin 3-O-(2'-galloyl)-beta-D-galactopyranoside;(2S,3R,4S,5R,6R)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 2-O-(3,4,5-trihydroxybenzoyl)hexopyranoside;56552-82-0;Benzoic acid, 3,4,5-trihydroxy-, 2'-ester with 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyransyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one;NCGC00385510-01"	616.106435	-3.21994	both	nihnp	pluskal_nih_01P_E4_id
RATQVALKDAUZBW-XPMKZLBQSA-N	RATQVALKDAUZBW	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1	79886-50-3	79886-50-3;1,2,3,6-Tetragalloylglucose;1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose;1,2,3,6-Tetra-O-galloyl-beta-D-glucose;NP-003686;CHEBI:17527;[(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate;b-D-Glucopyranose,1,2,3,6-tetrakis(3,4,5-trihydroxybenzoate);4648S0G699;1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose;1,2,3,6-Tetra-O-galloyl-B-D-glucose;1,2,3,6-Tgg;UNII-4648S0G699;1,2,3,6-Tetragalloyl-beta-D-glucopyranose;1,2,3,6-tetra-O-gallose-beta-D-glucopyranose;Tetra-O-galloyl-?-D-glucose;CHEMBL449947;MEGxp0_001175;SCHEMBL2370043;ACon1_000379;DTXSID80904234;NCGC00169133-01;MS-31445;HY-111832;CS-0093043;C04516;E87174;1(.BETA.),2,3,6-TETRA-O-GALLOYLGLUCOSE;1,2,3,6-TETRA-O-GALLOYL-.BETA.-D-GLUCOSE;.BETA.-D-GLUCOPYRANOSE 1,2,3,6-TETRAGALLATE;Q27102438;1,2,3,6-TETRA-O-GALLOYL-.BETA.-D-GLUCOPYRANOSE;beta-D-Glucopyranose, 1,2,3,6-tetrakis(3,4,5-trihydroxybenzoate);.BETA.-D-GLUCOPYRANOSE, 1,2,3,6-TETRAKIS(3,4,5-TRIHYDROXYBENZOATE);[(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate;84297-48-3;NCGC00169133-02	788.107223	-5.063159999999993	both	nihnp	pluskal_nih_01P_E5_id
YCUWMGPYKGLQQF-UHFFFAOYSA-N	YCUWMGPYKGLQQF	CC(C)(O)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1	CC(C)(O)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1	Hydroxysydonic acid	Hydroxysydonic acid;Sydonic acid, hydroxy-;(+/-)-hydroxysydonic acid;MLS000876960;G7S0F27G2L;Hydroxysydonic acid, (+/-)-;SMR000440676;4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid;Benzoic acid, 4-(1,5-dihydroxy-1,5-dimethylhexyl)-3-hydroxy-;1649441-60-0;UNII-G7S0F27G2L;MEGxm0_000167;CHEMBL1305336;ACon0_000427;ACon1_002047;BDBM82882;cid_16745403;DTXSID001347378;HMS2270G20;NCGC00179884-01;Hydroxysydonic acid, >=95% (LC/MS-ELSD);BRD-A93280656-001-01-8;Q27896520;4-(1,5-dihydroxy-1,5-dimethyl-hexyl)-3-hydroxy-benzoic acid;4-[6-methyl-2,6-bis(oxidanyl)heptan-2-yl]-3-oxidanyl-benzoic acid;65967-72-8;NCGC00179884-02	282.146724	1.6672699999999998	negative	nihnp	pluskal_nih_01P_E5_id
ZTDRTMVBTLHQII-UHFFFAOYSA-N	ZTDRTMVBTLHQII	COc1ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc1	COc1ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc1	MEGxp0_001925	MEGxp0_001925;CHEMBL4244505;ACon1_001674;DTXSID20904637;NCGC00180260-01;5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one;5,7-Dihydroxy-2-(4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one;NCGC00180260-02	354.146724	2.30783	both	nihnp	pluskal_nih_01P_E5_id
PPRFIMGXDRYLGD-UHFFFAOYSA-N	PPRFIMGXDRYLGD	CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O	CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O	Flavaspidic acid AB	Flavaspidic acid AB;UNII-91GX3RYD91;91GX3RYD91;3761-64-6;2,5-Cyclohexadien-1-one, 2-acetyl-3,5-dihydroxy-4,4-dimethyl-6-((2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-;Butyrophenone, 3'-((5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-;2-Acetyl-3,5-dihydroxy-4,4-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,5-cyclohexadien-1-one;SCHEMBL16352047;CHEBI:65897;Q27134389;2-ACETYL-6-[(3-BUTANOYL-2,4,6-TRIHYDROXY-5-METHYLPHENYL)METHYL]-3,5-DIHYDROXY-4,4-DIMETHYLCYCLOHEXA-2,5-DIEN-1-ONE;NCGC00347607-02!2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one;NCGC00347607-02	418.162768	1.90786	both	nihnp	pluskal_nih_01P_E5_id
ZFKKRRMUPBBYRS-UHFFFAOYSA-N	ZFKKRRMUPBBYRS	O=c1cc(-c2ccccc2)oc2c1c(O)cc(O)c2O	O=c1cc(-c2ccccc2)oc2c1c(O)cc(O)c2O	Norwogonin	Norwogonin;5,7,8-Trihydroxyflavone;4443-09-8;5,7,8-Trihydroxy-2-phenyl-4H-chromen-4-one;5,7,8-trihydroxy-2-phenylchromen-4-one;FLAVONE, 5,7,8-TRIHYDROXY-;NSC-128304;70U0WT21IB;CHEBI:7642;2-Phenyl-5,7,8-trihydroxy-4H-1-benzopyran-4-one;NSC128304;NSC 128304;BRN 0272168;UNII-70U0WT21IB;SCHEMBL760431;4H-1-Benzopyran-4-one, 2-phenyl-5,7,8-trihydroxy-;CHEMBL485250;DTXSID20196171;HY-N2562;TRIHYDROXYFLAVONE, 5,7,8-;LMPK12111329;MFCD00016946;AKOS027381297;AC-34633;MS-23814;5,7,8-trihydroxy-2-phenyl-chromen-4-one;CS-0022894;FT-0775665;E80692;4-DIMETHYLAMINO-4-ETHYLSTILBAZOLIUMIODIDE;Q15425306;5,7,8-TRIHYDROXY-2-PHENYL-4H-1-BENZOPYRAN-4-ONE;NCGC00385188-01!5,7,8-trihydroxy-2-phenylchromen-4-one;NCGC00385188-01	270.052823	1.28102	both	nihnp	pluskal_nih_01P_E5_id
WUXQDGGGYDCEJK-PVXHOAACSA-N	WUXQDGGGYDCEJK	CC(C)(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C1Cc2c(cc3oc(=O)ccc3c2)O1	CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(cc3oc(=O)ccc3c2)O1	NCGC00385197-01	NCGC00385197-01	540.184291	-1.889149999999996	missing	nihnp	pluskal_nih_01P_E5_id
FCJIWTZAADYCGI-LUFRPPBASA-N	FCJIWTZAADYCGI	O=c1ccc2c(cc(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc2)o1	O=c1ccc2c(cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2)o1	CHEBI:183491	CHEBI:183491;7-(6-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyloxy)coumarin;2-Oxo-2H-chromen-7-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside;7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one;NCGC00385203-01!7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one;NCGC00385203-01	456.126776	-2.5559399999999988	both	nihnp	pluskal_nih_01P_E5_id
INBMTJJPUABOQJ-VGOFMYFVSA-N	INBMTJJPUABOQJ	CC(C)=CCCC(C)=CCc1c(O)cc2oc(=O)ccc2c1	CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1	Ostruthin	Ostruthin;148-83-4;Ostruthine;6-Geranyl-7-hydroxycoumarin;CHEBI:69833;XHK3RR9BOR;NSC83434;NSC-83434;6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-chromen-2-one;2H-1-Benzopyran-2-one, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)- (9CI);UNII-XHK3RR9BOR;CCRIS 8087;NSC 83434;OSTRUTHIN [MI];6-(3,7-Dimethyl-2,6-octadienyl)-7-hydroxycoumarin;MEGxp0_001198;SCHEMBL2936116;SCHEMBL2936121;CHEMBL1812645;ACon1_001218;(E)-6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxycoumarin;DTXSID601318569;6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one;(E)-6-(3,7-Dimethyl-2,6-octadienyl)-7-hydroxy-2H-1-benzopyran-2-one;2H-1-BENZOPYRAN-2-ONE,6-[(2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL]-7-HYDROXY-;C09281;6-(3,7-DIMETHYL-2,6-OCTADIENYL)UMBELLIFERONE;6-Geranyl-7-hydroxycoumarin, >=95% (LC/MS-ELSD);Q21547160;Coumarin,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)-;Coumarin, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)-;Coumarin, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-,(E)-;(E)-6-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-2H-chromen-2-one;2H-1-Benzopyran-2-one,6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-,(E)-;2H-1-Benzopyran-2-one,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)-;2H-1-Benzopyran-2-one, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)-;NCGC00169563-02	298.156895	4.688150000000006	both	nihnp	pluskal_nih_01P_E6_id
QBKMGAJNGCTGFA-NVNVVJOKSA-N	QBKMGAJNGCTGFA	COC(=O)CC1C(C(=O)OC)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccccc1	COC(=O)C[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccccc1	229467-41-8	229467-41-8;methyl (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate;DTXSID201347500;Methyl (2S,3E,4S)-2-(beta-D-glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3-(2-{[(2Z)-3-phenyl-2-propenoyl]oxy}ethylidene)-3,4-dihydro-2H-pyran-5-carboxylate;NCGC00347371-02	564.184291	-0.4763099999999967	both	nihnp	pluskal_nih_01P_E6_id
YTDNHMHONBWCBV-UHFFFAOYSA-N	YTDNHMHONBWCBV	C=C(C)C1OC1c1c2oc(=O)ccc2ccc1OC	C=C(C)C1OC1c1c2oc(=O)ccc2ccc1OC	Phebalosin	"Phebalosin;7-methoxy-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one;6545-99-9;MLS004491682;SCHEMBL14315516;DG261A2;CHEBI:181545;""rel-7-Methoxy-8-[(2R,3R)-3-(1-methylethenyl)-2-oxiranyl]-2H-1-benzopyran-2-one; Alosin"";SMR003288649;8-(3-isopropenyloxiran-2-yl)-7-methoxy-chromen-2-one;7-Methoxy-8-(3-isopropenyloxiranyl)-2H-1-benzopyran-2-one;NCGC00385172-01"	258.089209	2.771950000000001	positive	nihnp	pluskal_nih_01P_E6_id
OAUIRSVJXOFAOO-UHFFFAOYSA-N	OAUIRSVJXOFAOO	CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3cc(O)c(O)cc3)c(=O)c2c1O	CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3cc(O)c(O)cc3)c(=O)c2c1O	6,8-Diprenylorobol	6,8-Diprenylorobol;66777-70-6;5,7,3',4'-Tetrahydroxy-6,8-diprenylisoflavone;3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one;CHEMBL2442947;3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one;SCHEMBL19236262;DTXSID301346874;HY-N2693;BDBM50442401;LMPK12050240;CS-0023141;NCGC00385173-01	422.172939	3.4321900000000043	both	nihnp	pluskal_nih_01P_E6_id
WOPKDKPJTJHLPB-OQLLNIDSSA-N	WOPKDKPJTJHLPB	CC(C)=CCCC(C)=CCOc1cc2c(cc1)oc1cc(O)cc(O)c1c2=O	CC(C)=CCC/C(C)=C/COc1cc2c(cc1)oc1cc(O)cc(O)c1c2=O	CHEMBL4209191	CHEMBL4209191;7-Geranyloxy-1,3-dihydroxyxanthone;CHEBI:189485;7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3-dihydroxyxanthen-9-one;BDBM50454323;1,3-Dihydroxy-7-[[(E)-3,7-dimethyl-2,6-octadienyl]oxy]-9H-xanthene-9-one;7-{[(2e)-3,7-dimethyl-2,6-octadien-1-yl]oxy}-1,3-dihydroxy-9h-xanthen-9-one;NCGC00385176-01!7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3-dihydroxyxanthen-9-one;NCGC00385176-01	380.162374	4.084720000000005	both	nihnp	pluskal_nih_01P_E6_id
NZRLODDQFPZTPM-CVEARBPZSA-N	NZRLODDQFPZTPM	Cc1c(O)c2c(cc1O)OC(c1cc(O)c(O)c(O)c1)C(O)C2=O	Cc1c(O)c2c(cc1O)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2=O	(2s,3s)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)chroman-4-one	(2s,3s)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)chroman-4-one;(2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one;SCHEMBL24433126;CHEBI:182044;NCGC00385178-01	334.068867	-1.7382700000000002	negative	nihnp	pluskal_nih_01P_E6_id
IPQVTOJGNYVQEO-KGFNBKMBSA-N	IPQVTOJGNYVQEO	O=C(O)c1cc2c(C(=O)c3c(cccc3OC3OC(CO)C(O)C(O)C3O)C2C2c3c(C(=O)c4c2cccc4OC2OC(CO)C(O)C(O)C2O)c(O)cc(C(=O)O)c3)c(O)c1	O=C(O)c1cc2c(C(=O)c3c(cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@H]2c3c(C(=O)c4c2cccc4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(C(=O)O)c3)c(O)c1	Sennoside A	Sennoside A;81-27-6;Senokot;sennoside;NSC 112929;8013-11-4;2F1O30GVXH;CHEBI:9112;DTXSID1023576;(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid;Sennae folium;SENNA;85085-71-8;EINECS 201-339-9;UNII-2F1O30GVXH;Dosaflex;Gentlax;Glaxenna;Sennalax;Senolax;Amyran;Exprep;Moivat;Senan;Black Draught;NSC112929;Tisasen A;NSC-112929;Senna (powdered);Sennoside A, G;NCGC00095095-01;Sennosides A + B 99%;SCHEMBL440792;SENNOSIDE A [USP-RS];SENNOSIDE A [WHO-DD];CCRIS 7489;DTXCID803576;MEGxp0_001902;CHEMBL2368547;NIOSH/VT6020000;ACon0_001464;BDBM92481;HMS3885E20;(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-;SENNOSIDES SENNOSIDE A [MI];Tox21_111420;LMPK13040016;MFCD00151527;AKOS015960468;AC-6075;CCG-270540;CAS-81-27-6;SMP1_000271;NCGC00385183-01;AS-75207;AS-80195;S4033;VT60200000;Q-201704;Q27108275;SENNOSIDE A (CONSTITUENT OF SENNA LEAF AND PODS) [DSC];(-)-(9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-10,10'-DIOXO-, (9R,9'R)-;(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid;(9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;(9R,9'R)-4,4'-Dihydroxy-10,10'-dioxo-5,5'-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid;(9R,9'R)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;(9R,9'R)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid;(9R,9'R)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;(9R,9'S)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid;(9R,9R)-5,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9,10,10-TETRAHYDRO-4,4-DIHYDROXY-10,10-DIOXO(9,9-BIANTHRACENE)-2,2-DICARBOXYLIC ACID;(R*,R*)-5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-10,10'-DIOXO(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID;[9,9' -Bianthracene] -2,2' -dicarboxylic acid, 5,5' -bis(.beta. -D-glucopyranosyloxy) -9,9' ,10,10' -tetrahydro-4,4' - dihydroxy-10,10' -dioxo-, (R*,R*) - (9CI)	862.195644	-3.492339999999995	missing	nihnp	pluskal_nih_01P_E6_id
MBRLOUHOWLUMFF-UHFFFAOYSA-N	MBRLOUHOWLUMFF	COc1ccc2ccc(=O)oc2c1CC=C(C)C	COc1ccc2ccc(=O)oc2c1CC=C(C)C	Osthole	Osthole;Osthol;484-12-8;Ostol;Ostole;7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one;7-Methoxy-8-isopentenylcoumarin;7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one;2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-;NSC 31868;7-methoxy-8-(3-methyl-2-buten-1-yl)-2H-chromen-2-one;8-(3-Methyl-2-butenyl)herniarin;7-methoxy-8-(3-methyl-2-butenyl)coumarin;7-METHOXY-8-(3-METHYL-2-BUTENYL)-COUMARIN;Coumarin, 7-methoxy-8-(3-methyl-2-butenyl)-;CHEMBL52229;XH1TI1759C;CHEBI:69832;NSC31868;7-Methoxy-8-(3-methyl-but-2-enyl)-chromen-2-one;NSC-31868;7-methoxy-8-(3-methylbut-2-enyl)-2H-chromen-2-one;SMR000156202;UNII-XH1TI1759C;Osthole (Osthol);A0O;Osthole,(S);MFCD00076049;Spectrum_001542;SpecPlus_000946;OSTHOLE [INCI];OSTHOLE [MI];Spectrum2_000723;Spectrum3_001645;Spectrum4_001687;Spectrum5_000334;Osthole, analytical standard;Oprea1_642606;Oprea1_873803;SCHEMBL50436;BSPBio_003369;KBioGR_001954;KBioSS_002022;MLS000574904;MLS001048988;MLS006011425;DivK1c_007042;SPECTRUM1504165;SPBio_000646;MEGxp0_000155;ACon1_002155;GTPL10302;HSDB 8479;KBio1_001986;KBio2_002022;KBio2_004590;KBio2_007158;KBio3_002589;7-methoxy-8-(3-methyl-2-butenyl)-2h-1-benzopyran-2-one;DTXSID20197507;HMS2267O21;HMS3656A07;AMY40671;BCP10832;HY-N0054;BBL013019;BDBM50240512;CCG-40172;s2337;STK396321;AKOS000277663;AC-8041;DS-0881;SDCCGMLS-0066780.P001;NCGC00095694-01;NCGC00095694-02;NCGC00095694-03;NCGC00095694-05;NCGC00095694-06;WLN: T66 BOVJ IO1 J2UY1&1;FT-0601535;O0426;SW219438-1;C09280;A827530;Osthole, primary pharmaceutical reference standard;SR-01000721624;Q-100535;Q4338679;SR-01000721624-4;BRD-K78294846-001-03-3;7-Methoxy-8-(3-methyl-2-butenyl)-2H-chromen-2-one #;7-methoxy-8-(3-methylbut-2-enyl)-1-benzopyran-2-one;7-METHOXY-8-(3-METHYLBUT-2-ENYL)-2-CHROMENONE;Osthole, European Pharmacopoeia (EP) Reference Standard;7-Methoxy-8-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one;1440642-68-1	244.109944	3.2646500000000014	positive	nihnp	pluskal_nih_01P_E7_id
LSHVYAFMTMFKBA-TZIWHRDSSA-N	LSHVYAFMTMFKBA	O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1	(-)-Epicatechin gallate	(-)-Epicatechin gallate;1257-08-5;Epicatechin gallate;(-)-Epicatechin-3-O-gallate;(-)-epicatechingallate;L-Epicatechin gallate;epicatechin monogallate;(-)-Epicatechin-3-gallate;Teatannin;(-)-Epicatechin 3-O-gallate;ECG;Epicatechol, gallate;3-O-Galloylepicatechin;epicatechin-3-O-gallate;(-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3-Gallate(-)-Epicatechol;(-)-Epicatechin 3-gallate;CHEMBL36327;CHEBI:70255;92587OVD8Z;Epicatechin-3-galloyl ester;(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate;Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester;Epicatechin 3-gallate;epi-Catechin 3-O-gallate;epicatechin gallate, (2R-cis)-isomer;NSC 636594;UNII-92587OVD8Z;NSC636594;(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;Epicatechol, 3-gallate, (-)-;NSC-636594;MFCD00075936;(-)epicatechingallate;Spectrum_000314;L-ECG;SpecPlus_000275;(-) epicatechin gallate;epicatechin-gallate-(-);Spectrum2_000165;Spectrum3_000246;Spectrum4_001540;Spectrum5_000080;(-)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate;(?)-Epicatechin 3-gallate;SCHEMBL39047;BSPBio_001632;EPICATECHOL 3-GALLATE;KBioGR_001980;KBioSS_000794;SPECTRUM210238;Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-cis)-;DivK1c_006371;EPICATECHINGALLATE, L-;SPBio_000029;(-)EPICATECHIN GALLATE;MEGxp0_000810;EPICATECHIN 3-O-GALLATE;GTPL12462;KBio1_001315;KBio2_000794;KBio2_003362;KBio2_005930;KBio3_001132;DTXSID70925231;3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester;HY-N0002;BDBM50153015;CCG-38376;LMPK12020090;s3925;AKOS015965216;AC-6037;AM84365;CS-3761;SDCCGMLS-0066549.P001;(-)-EPI CATECHIN-3-O-GALLATE;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate;NCGC00179135-01;AS-15722;E0890;SR-05000002675;Q-200002;Q5382492;SR-05000002675-1;BRD-K50660797-001-01-0;BRD-K50660797-001-03-6;(-)-Epicatechin gallate, >=98% (HPLC), from green tea;Epicatechin gallate, primary pharmaceutical reference standard;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] 3,4,5-trihydroxybenzoate;rel-(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate;(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate;3,4,5-Trihydroxy-benzoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester;Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7- dihydroxy-2H-1-benzopyran-3-yl ester, (-)-cis-;NCGC00179135-03	442.089997	-1.3358100000000004	both	nihnp	pluskal_nih_01P_E7_id
ORXQGKIUCDPEAJ-YRNVUSSQSA-N	ORXQGKIUCDPEAJ	COc1c(C(=O)C=Cc2ccc(O)cc2)c(O)c(CC=C(C)C)c(O)c1	COc1c(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c(O)c1	Xanthohumol	Xanthohumol;6754-58-1;569-83-5;1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;Xantho-flav;(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;T4467YT1NT;CHEBI:66331;Xanthohumol(Random Configuration);2',4,4'-trihydroxy-6'-methoxy-3'-prenylchalcone;1-(2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one;(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;(2E)-1-(2,4-DIHYDROXY-6-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE;(E)-1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;(E)-1-(2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;2-Propen-1-one, 1-(2,4-hydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-, (E)-;UNII-T4467YT1NT;MFCD00210576;(2E)-1-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one;XANTHOHUMO;Xanthohumol from hop (Humulus lupulus);2',4,4'-Trihydroxy-3'-prenyl-6'-methoxychalcone;XANTHOHUMOL [INCI];SCHEMBL143683;CHEMBL253896;MEGxp0_000104;Xanthohumol(RandomConfiguration);ACon1_001634;CHEBI:94745;DTXSID00893171;HMS3886H19;BCP18498;BDBM50384998;LMPK12120294;s7889;AKOS016010098;CCG-268086;DB15359;(E)-1-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)propenone;SMP2_000278;NCGC00180304-01;AC-31276;BS-17392;X0068;A867246;Q408088;BRD-K77390737-001-01-6;Q27166535;Xanthohumol, primary pharmaceutical reference standard;Xanthohumol from hop (Humulus lupulus), >=96% (HPLC);1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one;2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-;NCGC00180304-03	354.146724	2.20303	both	nihnp	pluskal_nih_01P_E7_id
MCTZMXCUYPDYNE-AHHFARBASA-N	MCTZMXCUYPDYNE	CC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	17306-45-5	17306-45-5;Quercetin 3-O-rhamnoside 7-O-glucoside;Quercetin 3-rhamnoside-7-glucoside;quercetin 3-O-rhamnoside-7-O-glucoside;CHEBI:133244;DTXSID301283432;Quercetin 3-rhamnoside 7-glucoside;XQ161604;Quercimeritrin 3-O-alpha-L-rhamnopyranoside;C19796;quercetin 3-O-alpha-rhamnoside-7-O-beta-glucoside;quercetin 3-O-alpha-L-rhamnoside-7-O-beta-D-glucoside;3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside;NCGC00385194-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;NCGC00385194-01	610.153385	-4.258799999999996	both	nihnp	pluskal_nih_01P_E7_id
JCUIPEIMZRLNKQ-BSTKLLGTSA-N	JCUIPEIMZRLNKQ	COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1c(O)c(OC3OC(CO)C(O)C(O)C3O)ccc1)o2	COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc1)o2	Andrographidin B	Andrographidin B;113963-38-5;5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one;NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one;NCGC00385204-01	492.126776	-2.153499999999997	both	nihnp	pluskal_nih_01P_E7_id
NBQYBZYBTNQEQG-LSDHHAIUSA-N	NBQYBZYBTNQEQG	O=C1c2c(O)cc(O)cc2OC(c2c(O)cccc2O)C1O	O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O	CHEMBL465772	CHEMBL465772;4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-;2 inverted exclamation marka,3,5,6 inverted exclamation marka,7-Pentahydroxyflavanone;DTXSID40230288;2,3,5,6,7-Pentahydroxyflavanone;HY-N1676;BDBM50478456;(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one;(2S)-2',3,5,6',7-pentahydroxyflavanone;CS-0017338;(2R)-2',3beta,5,6',7-Pentahydroxyflavanone;(2r,3r)-3,5,7,2',6'-pentahydroxyflavanone;(2S)-2'''',3,5,6'''',7-Pentahydroxyflavanone;NCGC00385208-01	304.058303	-1.2351700000000003	negative	nihnp	pluskal_nih_01P_E7_id
MXFUJXIOAUPXPT-LAGVYOHYSA-N	MXFUJXIOAUPXPT	CCCC(CC(=O)O)c1c2OC(C)(C)C=Cc2c2OC(C)C(C)C(=O)c2c1O	CCCC(CC(=O)O)c1c2OC(C)(C)C=Cc2c2O[C@H](C)[C@H](C)C(=O)c2c1O	3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid	3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid;40737-92-6;DTXSID401346077;(2R,3S)-3,4-Dihydro-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-beta-propyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-6-propanoic acid;NCGC00385511-01	388.188589	2.983140000000002	positive	nihnp	pluskal_nih_01P_E7_id
HUJXHFRXWWGYQH-UHFFFAOYSA-O	HUJXHFRXWWGYQH	COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O	COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O	SCHEMBL424527	SCHEMBL424527;FT-0775500;[2-(3,5-Dimethoxy-4-hydroxycinnamoyloxy)ethyl]trimethylaminium;NCGC00388631-01	310.164899	0.2300600000000002	positive	nihnp	pluskal_nih_01P_E7_id
FBRKYRSUSJWLHH-UHFFFAOYSA-N	FBRKYRSUSJWLHH	CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12	CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12	(2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline	(2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline;2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;MEGxp0_001993;ACon1_000427;CHEBI:181283;NCGC00169090-02	478.283158	3.0333200000000016	positive	nihnp	pluskal_nih_01P_E8_id
DGKDFNDHPXVXHW-CYBMUJFWSA-N	DGKDFNDHPXVXHW	O=C1OC(c2ccc(O)cc2)Cc2c1c(O)ccc2	O=C1O[C@@H](c2ccc(O)cc2)Cc2c1c(O)ccc2	MLS002473246	MLS002473246;CHEMBL1475427;HMS2198G14;NCGC00247503-01;SMR001397333;Q63392623;(R)-3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one;NCGC00247503-02	256.073559	1.46305	negative	nihnp	pluskal_nih_01P_E8_id
XKAYFELZCPZDEK-IPOZFMEPSA-N	XKAYFELZCPZDEK	O=c1cc(-c2cc(OC3OC(CO)C(O)C(O)C3O)c(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12	Luteolin 3',4'-di-O-beta-D-glucopyranoside	Luteolin 3',4'-di-O-beta-D-glucopyranoside;NCGC00385199-01!2-[3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-5,7-dihydroxychromen-4-one;NCGC00385199-01	610.153385	-4.529589999999992	both	nihnp	pluskal_nih_01P_E8_id
NYTZRFVFIRTFIX-NPVWYNPDSA-N	NYTZRFVFIRTFIX	COc1c(O)ccc(-c2c(OC)c(=O)c3c(O)c(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3o2)c1	COc1c(O)ccc(-c2c(OC)c(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)c1	NCGC00385200-01	NCGC00385200-01	522.137341	-2.6073099999999982	both	nihnp	pluskal_nih_01P_E8_id
PCSZTTAMZGNQNB-UHFFFAOYSA-N	PCSZTTAMZGNQNB	COc1c(C(O)C(O)C(C)(C)O)cc2ccc(=O)oc2c1	COc1c(C(O)C(O)C(C)(C)O)cc2ccc(=O)oc2c1	DTXSID50904908	DTXSID50904908;7-METHOXY-6-(1,2,3-TRIHYDROXY-3-METHYLBUTYL)CHROMEN-2-ONE;CHEBI:181116;7-Methoxy-6-(1,2,3-trihydroxy-3-methylbutyl)-2H-1-benzopyran-2-one;176022-53-0;NCGC00385205-01	294.110338	0.92115	negative	nihnp	pluskal_nih_01P_E8_id
XCQNRWMPPLJRCM-PZSVWFBASA-N	XCQNRWMPPLJRCM	COc1c(OC(C)=O)c2c(c(O)c1)c(=O)c(OC1OC(C)C(O)C(O)C1O)c(-c1cc(O)c(O)cc1)o2	COc1c(OC(C)=O)c2c(c(O)c1)c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c(-c1cc(O)c(O)cc1)o2	CHEMBL4063049	CHEMBL4063049;[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate;NCGC00385209-01	520.121691	-1.9660099999999985	both	nihnp	pluskal_nih_01P_E8_id
SQSRYWNOKPJENY-UHFFFAOYSA-N	SQSRYWNOKPJENY	C=C(C)C(O)Cc1c2oc(=O)ccc2ccc1OC	C=C(C)C(O)Cc1c2oc(=O)ccc2ccc1OC	Auraptenol	"Auraptenol;(S)-Auraptenol;51559-35-4;8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one;8-(2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one;(+)-Auraptenol;DTXSID00537563;CHEBI:174413;""8-[(2S)-2-Hydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one; (+)-Auraptenol;2H-1-Benzopyran-2-one, 8-(2-hydroxy-3-methyl-3-butenyl)-7-methoxy-, (S)-; 2H-1-Benzopyran-2-one, 8-[(2S)-2-hydroxy-3-methyl-3-butenyl]-7-methoxy-"";7-Methoxy-8-(2-hydroxy-3-methylbut-3-enyl)-coumarine;8-(2-Hydroxy-3-methylbut-3-enyl)-7-methoxy-2H-chromen-2-one;8-(2-Hydroxy-3-methyl-3-butenyl)-7-methoxy-2H-1-benzopyran-2-one;2H-1-Benzopyran-2-one, 8-(2-hydroxy-3-methyl-3-buten-1-yl)-7-methoxy-;8-(2-Hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-1-benzopyran-2-one;NCGC00385210-01!8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one;NCGC00385210-01"	260.104859	2.23545	positive	nihnp	pluskal_nih_01P_E8_id
GGMCFLXPZMBJMV-NPVWYNPDSA-N	GGMCFLXPZMBJMV	COc1c(O)cc(-c2c(OC)c(=O)c3c(O)c(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1	COc1c(O)cc(-c2c(OC)c(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	Centaurein	Centaurein;35595-03-0;Y985P9U3S7;UNII-Y985P9U3S7;CENTAUREIN [MI];CENTAUREIN, (-)-;CHEMBL484037;DTXSID20189063;4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-;Q27294400;4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-;7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-3,6-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE;NCGC00385512-01!5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00385512-01	522.137341	-2.6073099999999974	both	nihnp	pluskal_nih_01P_E8_id
RYYVLZVUVIJVGH-UHFFFAOYSA-N	RYYVLZVUVIJVGH	Cn1c(=O)c2c(ncn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	caffeine	"caffeine;58-08-2;Guaranine;1,3,7-Trimethylxanthine;Methyltheobromine;Theine;Thein;Cafeina;Koffein;Mateina;Alert-pep;Caffein;Cafipel;Coffeine;Refresh'n;Caffedrine;Vivarin;Anhydrous caffeine;Stim;Cafamil;Cafecon;Caffine;Dexitac;Nodaca;No-Doz;Eldiatric C;7-Methyltheophylline;Durvitan;Hycomine;Organex;Nix Nap;Methyltheobromide;Coffeinum;Coffein;Phensal;3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione;Caffeine, synthetic;1,3,7-Trimethylpurine-2,6-dione;Quick-Pep;Synalgos;Tirend;1,3,7-Trimethyl-2,6-dioxopurine;Theophylline, 7-methyl;DHCplus;Tri-Aqua;Kofein;Miudol;1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-;Caffeine, anhydrous;Theobromine, 1-methyl-;Propoxyphene Compound 65;Kofein [Czech];Coffein [German];Koffein [German];1-methyltheobromine;Caffeine (natural);Xanthine, 1,3,7-trimethyl;Caffeina [Italian];Theophylline Me;Methylxanthine theophylline;Theobromine Me;1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione;NCI-C02733;SK-65 Compound;Anacin;Anacin Maximum Strength;CAFFEINE ANHYDROUS;FEMA No. 2224;P-A-C Analgesic Tablets;C8H10N4O2;HSDB 36;1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;Caffeinum;BRN 0017705;NSC 5036;A.S.A. and Codeine Compound;1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione;AI3-20154;NSC-5036;CHEMBL113;Caffeine melting point standard;CFF;DTXSID0020232;CHEBI:27732;CAFFEINE(3-METHYL-13C);3G6A5W338E;MFCD00005758;caffenium;SK 65 Compound;Caffeina;Caffeine [BAN:JAN];CAFFEINE-D3;DTXCID40232;202282-98-2;cafeine;teina;CAS-58-08-2;Caffeine (USP);SMR000326667;CCRIS 1314;SR-01000075187;Anhydrous caffeine (TN);EINECS 200-362-1;Monomethyl derivative of Theophylline;Caffeine [USP:BAN:JAN];Anhydrous caffeine (JP15);UNII-3G6A5W338E;Caffeine hydrous;1gfz;Caffeine, BioXtra;TNP00310;Monohydrate Caffeine;Respia (TN);1-methyl-Theobromine;7-methyl Theophylline;Cafergot (Salt/Mix);1,7-Trimethylxanthine;Spectrum_001301;1l5q;1l7x;2a3b;3g6m;3,7-dihydro-1,3,7-trimethyl-1H-purine;CAFFEINE [FHFI];CAFFEINE [HSDB];CAFFEINE [IARC];CAFFEINE [INCI];CAFFEINE [FCC];Xanthine,3,7-trimethyl;CAFFEINE [II];CAFFEINE [MI];Theine, methyltheobromine;CAFFEINE [VANDF];CAFFEINUM [HPUS];1,3,7-Trimethylxantine;Spectrum2_001261;Spectrum3_000321;Spectrum4_001782;Spectrum5_000423;Lopac-C-0750;CAFFEINE [MART.];bmse000206;CAFFEINE [USP-RS];CAFFEINE [WHO-DD];CAFFEINE [WHO-IP];MolMap_000054;Probes1_000150;Probes2_000128;C 0750;EC 200-362-1;SCHEMBL5671;Anhydrous caffeine (JP17);NCIOpen2_008255;BIDD:PXR0172;Lopac0_000228;1, 3, 7-Trimethylxanthine;BSPBio_001921;GTPL407;KBioGR_002325;KBioSS_001781;1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione;5-26-13-00558 (Beilstein Handbook Reference);MLS001055341;MLS001056714;MLS001066409;BIDD:ER0554;BIDD:GT0632;DivK1c_000730;SPECTRUM1500155;CU-01000012617-3;SPBio_001222;CAFFEINE [ORANGE BOOK];ESGIC COMPONENT CAFFEINE;TRIAD COMPONENT CAFFEINE;MEGxp0_001350;CAFFEINE [EP MONOGRAPH];DIMENHYDRINATE IMPURITY C;FEMCET COMPONENT CAFFEINE;TREZIX COMPONENT CAFFEINE;1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine;ANHYDROUS CAFFEINE [JAN];CAFFEINE [USP MONOGRAPH];component of Dilone (Salt/Mix);1,7-Trimethyl-2,6-dioxopurine;ACon1_000085;ANOQUAN COMPONENT CAFFEINE;BDBM10849;HMS502E12;KBio1_000730;KBio2_001781;KBio2_004349;KBio2_006917;KBio3_001141;Caffeine 1.0 mg/ml in Methanol;COFFEINUM [WHO-IP LATIN];NSC5036;CAFERGOT COMPONENT CAFFEINE;Caffeine, powder, ReagentPlus(R);component of Percodan (Salt/Mix);EXCEDRIN COMPONENT CAFFEINE;FIORICET COMPONENT CAFFEINE;FIORINAL COMPONENT CAFFEINE;MIGERGOT COMPONENT CAFFEINE;NINDS_000730;NORGESIC COMPONENT CAFFEINE;WIGRAINE COMPONENT CAFFEINE;Bio1_000473;Bio1_000962;Bio1_001451;CAFFEINE COMPONENT OF ESGIC;CAFFEINE COMPONENT OF TRIAD;DHC PLUS COMPONENT CAFFEINE;HMS1920I09;HMS2091O11;HMS2232M13;HMS3260N17;HMS3372J18;HMS3435F10;HMS3715D13;Pharmakon1600-01500155;INVAGESIC COMPONENT CAFFEINE;LANORINAL COMPONENT CAFFEINE;NoDoz Caplets and Chewable Tablets;Caffeine 10 microg/mL in Methanol;CAFFEINE ANHYDROUS [WHO-IP];CAFFEINE COMPONENT OF FEMCET;CS-M0795;CAFFEINE COMPONENT OF ANOQUAN;Tox21_201685;Tox21_300010;Tox21_500228;caffeine (1,3,7-trimethylxanthine);Caffeine 100 microg/mL in Methanol;CCG-38825;HB2846;NSC755917;ORPHENGESIC COMPONENT CAFFEINE;PDSP1_001016;PDSP1_001235;PDSP2_001000;PDSP2_001219;STK177283;CAFFEINE COMPONENT OF CAFERGOT;CAFFEINE COMPONENT OF DHC PLUS;CAFFEINE COMPONENT OF EXCEDRIN;CAFFEINE COMPONENT OF FIORICET;CAFFEINE COMPONENT OF FIORINAL;CAFFEINE COMPONENT OF MIGERGOT;CAFFEINE COMPONENT OF NORGESIC;CAFFEINE COMPONENT OF WIGRAINE;Propoxyphene Compound 65 (Salt/Mix);SYNALGOS-DC COMPONENT CAFFEINE;AKOS000121334;CAFFEINE COMPONENT OF INVAGESIC;CAFFEINE COMPONENT OF LANORINAL;5-26-13-00558 (Beilstein);Bayer Select Headache Pain (Salt/Mix);Caffeine, anhydrous, 99%, FCC, FG;DB00201;LP00228;NSC-755917;SDCCGMLS-0064595.P001;SDCCGMLS-0064595.P002;SDCCGSBI-0050216.P005;CAFFEINE COMPONENT OF ORPHENGESIC;IDI1_000730;MEDIGESIC PLUS COMPONENT CAFFEINE;SYNALGOS-DC-A COMPONENT CAFFEINE;3,3,7-trimethyl-1H-purine-2,6-dione;CAFFEINE COMPONENT OF SYNALGOS-DC;DARVON COMPOUND COMPONENT CAFFEINE;INVAGESIC FORTE COMPONENT CAFFEINE;NCGC00015208-01;NCGC00015208-02;NCGC00015208-03;NCGC00015208-04;NCGC00015208-05;NCGC00015208-06;NCGC00015208-07;NCGC00015208-08;NCGC00015208-10;NCGC00015208-11;NCGC00015208-12;NCGC00015208-13;NCGC00015208-14;NCGC00015208-15;NCGC00015208-16;NCGC00015208-17;NCGC00015208-18;NCGC00015208-20;NCGC00015208-29;NCGC00090699-01;NCGC00090699-02;NCGC00090699-03;NCGC00090699-04;NCGC00090699-05;NCGC00090699-06;NCGC00090699-07;NCGC00090699-08;NCGC00090699-09;NCGC00168808-01;NCGC00168808-02;NCGC00254057-01;NCGC00259234-01;NCGC00260913-01;95789-13-2;AC-12774;AS-15340;Caffeine, SAJ special grade, >=98.5%;component of P-A-C Compound (Salt/Mix);CAFFEINE COMPONENT OF SYNALGOS-DC-A;component of A.S.A. Compound (Salt/Mix);ORPHENGESIC FORTE COMPONENT CAFFEINE;SBI-0050216.P004;CAFFEINE COMPONENT OF MEDIGESIC PLUS;DB-023002;WLN: T56 BN DN FNVNVJ B1 F1 H1;C2042;CAFFEINE COMPONENT OF DARVON COMPOUND;CAFFEINE COMPONENT OF INVAGESIC FORTE;EU-0100228;FT-0664195;THEOPHYLLINE IMPURITY A [EP IMPURITY];CAFFEINE COMPONENT OF ORPHENGESIC FORTE;EN300-21663;BIM-0050216.0001;C07481;D00528;DIMENHYDRINATE IMPURITY C [EP IMPURITY];PENTOXIFYLLINE IMPURITY F [EP IMPURITY];Q60235;1,3,7-trimethyl-3,7-dihydropurine-2,6-dione;1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-;AB00051930-09;AB00051930_10;Caffeine, purum, anhydrous, >=99.0% (HPLC);3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI);Caffeine, anhydrous, tested according to Ph.Eur.;L000155;3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion;Caffeine, Sigma Reference Standard, vial of 250 mg;SR-01000075187-1;SR-01000075187-4;SR-01000075187-7;SR-01000075187-8;BRD-K02404261-001-02-7;BRD-K02404261-001-03-5;BRD-K02404261-001-07-6;Caffeine, certified reference material, TraceCERT(R);Caffeine, meets USP testing specifications, anhydrous;Melting point standard 235-237C, analytical standard;1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #;Caffeine, British Pharmacopoeia (BP) Reference Standard;Caffeine, European Pharmacopoeia (EP) Reference Standard;F3371-0262;THEOPHYLLINE MONOHYDRATE IMPURITY A [EP IMPURITY];Z104507896;07E4FB58-FD79-4175-8E3D-05BF96954522;3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein);Caffeine, United States Pharmacopeia (USP) Reference Standard;""Caffeine, Pharmaceutical Secondary Standard; Certified Reference Material"";Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard;Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard;114303-55-8;""Caffeine Melting Point Standard, Pharmaceutical Secondary Standard; Certified Reference Material"";Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC);NCGC00015208-22"	194.080376	0.3420599999999997	positive	nihnp	pluskal_nih_01P_E9_id
NBLLRWANAFOKON-ZHZXCYKASA-N	NBLLRWANAFOKON	COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC	COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	Koaburside	"Koaburside;Koaburaside monomethyl ether;41514-64-1;CHEBI:68966;3,4,5-Trimethoxyphenyl beta-D-glucopyranoside;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol;CHEMBL469618;MEGxp0_000131;ACon1_000079;DTXSID801265948;AKOS032962085;NCGC00168814-01;BRD-K43091888-001-01-8;Q27137318;""3,4,5-Trimethoxyphenyl O--D-glucopyranoside; Koaburside"";(3beta,12beta,16beta,23R,24R,25S,26S))-12-(Acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cycloanostan-3-ylbeta-D-xylopyranoside;NCGC00168814-02"	346.126382	-2.958539999999997	negative	nihnp	pluskal_nih_01P_E9_id
FXGOBECSEIQDAS-UHFFFAOYSA-N	FXGOBECSEIQDAS	COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(O2)c(O)c(O)cc1C	COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(O2)c(O)c(O)cc1C	NCGC00384982-01!3,9,10-trihydroxy-4-(methoxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid	NCGC00384982-01!3,9,10-trihydroxy-4-(methoxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid;NCGC00384982-01	376.079432	-0.4582699999999999	negative	nihnp	pluskal_nih_01P_E9_id
MFIXKYXSBNIMPX-PMLYRHIJSA-N	MFIXKYXSBNIMPX	CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-Dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-Dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;136449-09-7;NCGC00384983-01	756.211294	-5.326689999999988	both	nihnp	pluskal_nih_01P_E9_id
UVGRPMWFXIDHJC-CSKARUKUSA-N	UVGRPMWFXIDHJC	CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)C=Cc1cc(O)c(O)cc1	CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1cc(O)c(O)cc1	NCGC00385001-01!5-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxypentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid	NCGC00385001-01!5-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxypentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid;NCGC00385001-01	500.277404	4.316970000000006	both	nihnp	pluskal_nih_01P_E9_id
GVVZGEKYZVYQLY-UHFFFAOYSA-N	GVVZGEKYZVYQLY	C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C	C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C	SCHEMBL18334795	SCHEMBL18334795;NCGC00385008-01!3-[4-[5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid;NCGC00385008-01	664.418648	4.765500000000003	both	nihnp	pluskal_nih_01P_E9_id
AOZKTJDXDYSFAE-FNORWQNLSA-N	AOZKTJDXDYSFAE	COC(=O)C=Cc1cc2c(cc1)OC(C)(C)C=C2	COC(=O)/C=C/c1cc2c(cc1)OC(C)(C)C=C2	(alphaE)-2,2-Dimethyl-2H-1-benzopyran-6-acrylic acid methyl ester	(alphaE)-2,2-Dimethyl-2H-1-benzopyran-6-acrylic acid methyl ester;methyl (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoate;92632-00-3;E-Werneria chromene;WERNERIACHROMENE;(E)-Werneria chromene;MEGxp0_001568;CHEMBL2269914;CHEBI:182201;NCGC00385026-01!methyl (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoate;NCGC00385026-01	244.109944	2.48517	missing	nihnp	pluskal_nih_01P_E9_id
RAZHULSADOGMPF-BQYQJAHWSA-N	RAZHULSADOGMPF	CC(=O)OC(C)C(C=CC(O)C(O)C1CC=CC(=O)O1)OC(C)=O	CC(=O)OC(C)C(/C=C/C(O)C(O)C1CC=CC(=O)O1)OC(C)=O	6-(1,2-Dihydroxy-5,6-diacetoxy-3-heptenyl)-5,6-dihydro-2H-pyran-2-one	6-(1,2-Dihydroxy-5,6-diacetoxy-3-heptenyl)-5,6-dihydro-2H-pyran-2-one;[(E)-3-acetyloxy-6,7-dihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate;CHEBI:182672;NCGC00385044-01	342.131468	0.0193999999999996	both	nihnp	pluskal_nih_01P_E9_id
HUKSJTUUSUGIDC-UHFFFAOYSA-N	HUKSJTUUSUGIDC	Oc1cc2c(cc1)C1Oc3cc4c(cc3C1CO2)OCO4	Oc1cc2c(cc1)C1Oc3cc4c(cc3C1CO2)OCO4	Maackiain	Maackiain;3-hydroxy-8,9-methylenedioxypterocarpane;19908-48-6;CHEBI:73029;NSC629152;6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol;5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol;DL-aackiain;Spectrum_000238;SpecPlus_000557;Spectrum2_001925;Spectrum3_000231;Spectrum4_001528;Spectrum5_000036;BSPBio_001901;KBioGR_001936;KBioSS_000718;SPECTRUM201654;DivK1c_006653;SPBio_001929;CHEMBL239047;6a,12a-Dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol;SCHEMBL12810278;ACon1_001470;KBio1_001597;KBio2_000718;KBio2_003286;KBio2_005854;KBio3_001401;CCG-38492;AKOS015909127;NSC-629152;NCGC00095514-01;NCGC00095514-02;NCGC00095514-03;FT-0689334;FT-0777978;BRD-A95445494-001-03-7;Q27140245;6a,12a-Dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)chromen-3-ol;6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol;6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol #;cis-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol;{6H-[1,3]Dioxolo[5,6]benzofuro[3,} {2-c][1]benzopyran-3-ol,6a,12a-dihydro-,} (6aR-cis)- (CA INDEX NAME);6H-[1,6]benzofuro[3,2-c][1]benzopyran-3-ol,6a,12a-dihydro-, (6aR-cis)- (CA INDEX NAME);NCGC00095514-04	284.068473	0.3091299999999999	missing	nihnp	pluskal_nih_01P_E10_id
YQBNJPACAUPNLV-UHFFFAOYSA-N	YQBNJPACAUPNLV	COc1c(C(C)C)oc2c1cc1ccc(=O)oc1c2	COc1c(C(C)C)oc2c1cc1ccc(=O)oc1c2	Peucedanin	Peucedanin;133-26-6;Oreoselone methyl ether;Peutsedin;4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin;BRN 0234473;3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one;3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one;CHEBI:8034;N021633LOB;6-Hydroxy-2-isopropyl-3-methoxy-5-benzofuranacrylic acid delta-lactone;2-isopropyl-3-methoxy-7H-furo[3,2-g]chromen-7-one;7H-Furo[3,2-g][1]benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-;3-methoxy-2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one;UNII-N021633LOB;Spectrum_001546;PEUCEDANIN [MI];SpecPlus_000952;Spectrum2_000729;Spectrum3_001647;Spectrum4_001666;Spectrum5_000571;5-Benzofuranacrylic acid, 6-hydroxy-2-isopropyl-3-methoxy-, delta-lactone;Oprea1_190644;Oprea1_837278;BSPBio_003373;KBioGR_002191;KBioSS_002026;5-19-06-00042 (Beilstein Handbook Reference);MLS001049116;DivK1c_007048;SPECTRUM1504168;SPBio_000658;MEGxp0_001552;SCHEMBL2249089;CHEMBL1410943;KBio1_001992;KBio2_002026;KBio2_004594;KBio2_007162;KBio3_002593;YQBNJPACAUPNLV-UHFFFAOYSA-;DTXSID10157897;HMS2675C08;7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 2-ISOPROPYL-3-METHOXY-;CCG-40070;STK396320;AKOS000278122;SDCCGMLS-0066802.P001;NCGC00095695-01;NCGC00095695-02;SMR000102964;C09283;AB00053108-02;2-isopropyl-3-methoxy-furo[3,2-g]chromen-7-one;BRD-K72034655-001-02-1;Q27107645;7H-Furo3,2-g1benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-;6-HYDROXY-2-ISOPROPYL-3-METHOXY-5-BENZOFURANACRYLIC ACID .GAMMA.-LACTONE;NCGC00095695-03	258.089209	3.1971300000000022	missing	nihnp	pluskal_nih_01P_E10_id
WAPMVTHIMHEOAB-UHFFFAOYSA-N	WAPMVTHIMHEOAB	C=CC(C)(C)c1c(OC)oc2cccc(C)c2c1=O	C=CC(C)(C)c1c(OC)oc2cccc(C)c2c1=O	MEGxp0_001569	MEGxp0_001569;ACon0_001230;ACon1_000150;NCGC00180833-01;2-methoxy-5-methyl-3-(2-methylbut-3-en-2-yl)chromen-4-one;NCGC00180833-02	258.125594	3.4732600000000025	positive	nihnp	pluskal_nih_01P_E10_id
MFOVLHFTNQGRLH-BFMVXSJESA-N	MFOVLHFTNQGRLH	O=C(OCc1cc(O)c(OC2OC(CO)C(O)C(O)C2O)cc1)c1cc(O)c(O)cc1	O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1	Oreganol	Oreganol;[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate;20300-50-9;SCHEMBL3791167;CHEBI:182208;NCGC00385022-01	438.116212	-2.619959999999998	both	nihnp	pluskal_nih_01P_E10_id
SYXFLGVZXNKIOY-ZIKOTGLESA-N	SYXFLGVZXNKIOY	COc1c(OC2OC(COC(=O)c3cc(O)c(O)cc3)C(O)C(O)C2O)ccc(C(=O)O)c1	COc1c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(=O)O)c1	NCGC00385031-01!4-[(2S,3R,4S,5S,6R)-6-[(3,4-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid	NCGC00385031-01!4-[(2S,3R,4S,5S,6R)-6-[(3,4-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid;NCGC00385031-01	466.111126	-2.111059999999997	both	nihnp	pluskal_nih_01P_E10_id
VFUAFLPXAQFTLG-UHFFFAOYSA-N	VFUAFLPXAQFTLG	COc1c(O)cc2CC(C)OC(=O)c2c1O	COc1c(O)cc2CC(C)OC(=O)c2c1O	NCGC00385040-01!6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one	NCGC00385040-01!6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one;NCGC00385040-01	224.068473	-0.2888500000000002	missing	nihnp	pluskal_nih_01P_E10_id
FEOIBFDNHITXQU-ONEGZZNKSA-N	FEOIBFDNHITXQU	CC(CC=CCC(C)C(=O)O)C(=O)O	CC(C/C=C/CC(C)C(=O)O)C(=O)O	SCHEMBL4585236	SCHEMBL4585236;NCGC00385041-01	200.104859	1.7642	negative	nihnp	pluskal_nih_01P_E10_id
WOCSYFBKPNKGJB-QPJJXVBHSA-N	WOCSYFBKPNKGJB	COC(=O)C(O)(CC(=O)O)C(OC(=O)C=Cc1ccc(O)cc1)C(=O)O	COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O	NCGC00385042-01!3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid	NCGC00385042-01!3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid;NCGC00385042-01	368.074347	-0.7365200000000001	both	nihnp	pluskal_nih_01P_E10_id
PEYUIKBAABKQKQ-AFHBHXEDSA-N	PEYUIKBAABKQKQ	c1cc2c(cc1C1OCC3C(c4cc5c(cc4)OCO5)OCC13)OCO2	c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1cc3c(cc1)OCO3)OCO2	sesamin	sesamin;607-80-7;Fagarol;Sezamin;(+)-Sesamin;Asarinin;D-(+)-Sesamin;d-Sesamin;Episesamin;(+/-)-Sesamin;Sesamin dl-form [MI];Sesamin, (+/-)-;pseudocubebin;(+)-Segamin;CHEBI:66470;FY3S29JVC9;S7946O4P76;81602-22-4;PSEUDO CUBEBIN;1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4-(methylenedioxy)phenyl)-, (1S,3aR,4S,6aR)-;1,3-Benzodioxole, 5,5'-((1R,3as,4R,6as)-tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, rel-;5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole;l-sesamin;AI3-00811;5-[(3S,3aR,6S,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole;SMR000445559;SR-01000777562;NSC 36403;UNII-FY3S29JVC9;Fsesamin;NSC-36403;UNII-S7946O4P76;Sesamin (Fagarol);Sesamin - Fagarol;Sesamin,(S);Rel-(7S,7'S8R,8'R)-Sesamin;MFCD00216134;SESAMIN [MI];SESAMIN [WHO-DD];Sesamin, analytical standard;SCHEMBL94517;SESAMIN D-FORM [MI];MLS000728578;MLS002473316;CHEMBL252915;Sesamin, >=95%, crystalline;Sesamin, >=98% (HPLC);ACon0_000323;ACon1_002421;GTPL11372;DTXSID301030528;HMS2232F11;HY-N0121;BDBM50542904;s2392;AKOS022168195;CCG-268081;dioxol-5-yl)hexahydrofuro[3,4-c]furan;NCGC00169864-01;NCGC00169864-02;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-(+/-)-;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1S-(1alpha,3a alpha,4alpha,6a alpha))-;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, (1S,3aR,4S,6aR)-;AS-13527;REL-(7S,7'S,8R,8'R)-SESAMIN;CS-0007831;(1S,3aR,4S,6aR)-1,4-di(benzo[d][1,3];A832882;Q-100697;Q3511416;SR-01000777562-3;SR-01000777562-4;(1S,3aR,4S,6aR)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan;(1S,3aR,4S,6aR)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan;5,5'-(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxol);5,5'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxole);5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-1,3-BENZODIOXOLE;TETRAHYDRO-1,4-BIS(3,4-(METHYLENEDIOXY)PHENYL)-1H,3H-FURO(3,4-C)FURAN;1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-;1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-(+/-)-;1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1S-(1.ALPHA.,3A .ALPHA.,4.ALPHA.,6A .ALPHA.))-;NCGC00169864-04	354.110338	1.2601399999999998	missing	nihnp	pluskal_nih_01P_E11_id
KPLBOWKEQXYXSD-UHFFFAOYSA-N	KPLBOWKEQXYXSD	CC(C)CC(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C	CC(C)CC(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C	MEGxp0_001555	MEGxp0_001555;SCHEMBL10028468;ACon1_002149;[8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate;NCGC00179781-03	430.199153	4.506650000000004	positive	nihnp	pluskal_nih_01P_E11_id
DTAYYQSEJFBYEB-UHFFFAOYSA-N	DTAYYQSEJFBYEB	CC(C)(O)CC(O)c1c2oc3cc4c(c(O)c3c(=O)c2c(O)cc1)C1(O)C=COC1O4	CC(C)(O)CC(O)c1c2oc3cc4c(c(O)c3c(=O)c2c(O)cc1)C1(O)C=COC1O4	MEGxm0_000409	MEGxm0_000409;ACon0_000425;NCGC00384996-01!;NCGC00384996-01	428.110732	0.5481999999999998	negative	nihnp	pluskal_nih_01P_E11_id
DQOOFQPFNNGTHL-UHFFFAOYSA-N	DQOOFQPFNNGTHL	CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O	CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O	CHEBI:181537	CHEBI:181537;4-[3-methyl-5-(5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)pentoxy]-4-oxobutanoic acid;NCGC00385003-01!4-[3-methyl-5-(5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)pentoxy]-4-oxobutanoic acid;NCGC00385003-01	442.293054	3.1360000000000023	both	nihnp	pluskal_nih_01P_E11_id
WCIDSNIXNCYSPH-AYCJRBPQSA-N	WCIDSNIXNCYSPH	COc1c(O)ccc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2OC(=O)C=Cc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1	4,5-Diferuloylquinic acid	4,5-Diferuloylquinic acid;1,3beta-Dihydroxy-4beta,5alpha-bis[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]cyclohexane-1alpha-carboxylic acid;NCGC00385009-01!(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid;NCGC00385009-01	544.158076	-0.3234599999999989	both	nihnp	pluskal_nih_01P_E11_id
JVBCTBWKMWXQQO-UHFFFAOYSA-N	JVBCTBWKMWXQQO	O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12	O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12	2,3-dihydroamentoflavone	2,3-dihydroamentoflavone;34340-51-7;8-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;2,3 Dihydroamentoflavone;DTXSID401346239;NCGC00385016-01	540.105647	1.4322399999999993	both	nihnp	pluskal_nih_01P_E11_id
QXFMVTGSYGOMCS-BQYQJAHWSA-N	QXFMVTGSYGOMCS	Cc1cc(O)c(C(C)(O)C(=O)C=CC(C)(C)O)cc1	Cc1cc(O)c(C(C)(O)C(=O)/C=C/C(C)(C)O)cc1	NCGC00385018-01!(E)-2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one	NCGC00385018-01!(E)-2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one;NCGC00385018-01	264.136159	1.23249	negative	nihnp	pluskal_nih_01P_E11_id
MNGYOFNIAOWXIT-UHFFFAOYSA-N	MNGYOFNIAOWXIT	C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2	C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2	SCHEMBL17085806	SCHEMBL17085806;NCGC00385047-01![1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate;NCGC00385047-01	424.224974	5.521260000000006	positive	nihnp	pluskal_nih_01P_E11_id
BQPRWZCEKZLBHL-UHFFFAOYSA-N	BQPRWZCEKZLBHL	COc1c2ccc(=O)oc2c2ccoc2c1OC	COc1c2ccc(=O)oc2c2ccoc2c1OC	pimpinellin	pimpinellin;131-12-4;5,6-Dimethoxy-2H-furo[2,3-H]chromen-2-one;5,6-dimethoxyfuro[2,3-h]chromen-2-one;Pimpinecilin;Pimpinelline;CCRIS 4344;6,7-Dimethoxyangelicin;2H-Furo(2,3-h)-1-benzopyran-2-one, 5,6-dimethoxy-;CHEBI:8213;D419UK1B4L;5,6-dimethoxy-2h-furo[2,3-h]-1-benzopyran-2-one;2H-Furo[2,3-h]-1-benzopyran-2-one, 5,6-dimethoxy-;5,6-DIMETHOXY-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE;UNII-D419UK1B4L;Pimpinellidine;PIMPINELIN;Spectrum_000417;PIMPINELLIN [MI];Spectrum2_000720;Spectrum3_001234;Spectrum4_001957;Spectrum5_000769;BSPBio_002708;KBioGR_002397;KBioSS_000897;SPECTRUM300013;DivK1c_001025;SPBio_000939;MEGxp0_001831;SCHEMBL2255899;CHEMBL1491809;HMS503M11;HSDB 8481;KBio1_001025;KBio2_000897;KBio2_003465;KBio2_006033;KBio3_002208;DTXSID20156831;NINDS_001025;HMS1923E17;HMS3886B20;HY-N0438;CCG-40044;MFCD00597237;s9176;AKOS000277261;SDCCGMLS-0066532.P001;IDI1_001025;NCGC00095242-01;NCGC00095242-02;NCGC00095242-03;AC-34304;MS-23480;CS-0008956;FT-0688320;C09285;5,6-Dimethoxy-2H-furo[2,3-H]chromen-2-one #;SR-05000002492;Q-100121;Q3905067;SR-05000002492-1;BRD-K93197368-001-02-9;BRD-K93197368-001-03-7;NCGC00095242-05	246.052823	1.6746299999999998	missing	nihnp	pluskal_nih_01P_E12_id
AWCUZBLYCWUTRL-UHFFFAOYSA-N	AWCUZBLYCWUTRL	O=C(OCC1(O)C(O)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	O=C(OCC1(O)C(O)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	(+)-Zeylenol	(+)-Zeylenol;Uvaribonol B;CHEBI:172914;AKOS032947822;FT-0698980;(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate;[5-(BENZOYLOXY)-1,2,6-TRIHYDROXYCYCLOHEX-3-EN-1-YL]METHYL BENZOATE;NCGC00347554-03!(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate;NCGC00347554-03	384.120903	0.98228	both	nihnp	pluskal_nih_01P_E12_id
YPKUMLKVFXFYOT-UHFFFAOYSA-N	YPKUMLKVFXFYOT	COc1c2oc(=O)c(CC=C(C)C)c(O)c2c(C)cc1	COc1c2oc(=O)c(CC=C(C)C)c(O)c2c(C)cc1	4-hydroxy-8-methoxy-5-methyl-3-(3-methylbut-2-enyl)chromen-2-one	4-hydroxy-8-methoxy-5-methyl-3-(3-methylbut-2-enyl)chromen-2-one;NCGC00385021-01	274.120509	2.7615500000000006	missing	nihnp	pluskal_nih_01P_E12_id
YTCVPMVUPQABQB-UHFFFAOYSA-N	YTCVPMVUPQABQB	Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO	Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO	NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate	NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate;NCGC00385024-01	272.089603	-1.7571200000000002	negative	nihnp	pluskal_nih_01P_E12_id
XAQHSTCVGOTLHK-AUWJEWJLSA-N	XAQHSTCVGOTLHK	CC=C(C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C	C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C	NCGC00385035-01![8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate	NCGC00385035-01![8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate;NCGC00385035-01	426.167853	4.346850000000003	positive	nihnp	pluskal_nih_01P_E12_id
VRTGGIJPIYOHGT-CABCVRRESA-N	VRTGGIJPIYOHGT	O=C1c2c(cc(O)cc2)OC(c2ccc(O)cc2)C1O	O=C1c2c(cc(O)cc2)O[C@@H](c2ccc(O)cc2)[C@@H]1O	NCGC00385043-01	NCGC00385043-01	272.068473	0.2784499999999999	missing	nihnp	pluskal_nih_01P_E12_id
VNQNUULCMPXFER-XDCWJTEKSA-N	VNQNUULCMPXFER	O=C(OCC1OC(OC(=O)c2cc(O)c(O)cc2)C(O)C(O)C1O)c1cc(O)c(O)cc1	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)cc1	[(2R,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate	[(2R,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate;NCGC00380291-01	452.095476	-2.628659999999999	negative	nihnp	pluskal_nih_01P_G2_id
IHXLRPOTFALLKF-UHFFFAOYSA-N	IHXLRPOTFALLKF	COC(=O)CC1CC23OC2(C(=O)c2c(cccc2O)C3=O)C(C)O1	COC(=O)CC1CC23OC2(C(=O)c2c(cccc2O)C3=O)C(C)O1	88293-10-1	88293-10-1;Methyl 2-(7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetate;Antibiotic OM 173?2;NCGC00380313-01!;NCGC00380313-01	332.089603	0.4476699999999998	missing	nihnp	pluskal_nih_01P_G2_id
OGTDCWCKOKLYSK-UHFFFAOYSA-N	OGTDCWCKOKLYSK	CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1	CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1	MEGxm0_000258	MEGxm0_000258;CHEBI:181596;NCGC00380315-02;2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulanylpropanoic acid;2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid;NCGC00380315-01!2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid;NCGC00380315-01	304.098059	0.9985999999999996	both	nihnp	pluskal_nih_01P_G2_id
YOSAXDOXINGSJA-IEDLQYJHSA-N	YOSAXDOXINGSJA	CC(=CC(C)CC(CO)CC(C)CC(C)C(C)O)C=C(CC(C)C(=O)O)C(=O)O	CC(/C=C(/CC(C)C(=O)O)C(=O)O)=C\C(C)CC(CO)CC(C)CC(C)C(C)O	NCGC00380316-01!(2Z)-2-[(E)-11-hydroxy-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid	NCGC00380316-01!(2Z)-2-[(E)-11-hydroxy-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid;NCGC00380316-01	412.282489	4.122400000000004	both	nihnp	pluskal_nih_01P_G2_id
VTEOBBGFBSSFNH-HIUXYCDVSA-N	VTEOBBGFBSSFNH	CC(C)CCCCCCCC(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CC(C)CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	CHEBI:182877	CHEBI:182877;[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-methyldecanoate;NCGC00380318-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-methyldecanoate;NCGC00380318-01	510.267627	-1.459599999999997	both	nihnp	pluskal_nih_01P_G2_id
UIKVQKMDLQHSKA-UHFFFAOYSA-N	UIKVQKMDLQHSKA	COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1	COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1	Griseoxanthone C	Griseoxanthone C;3569-83-3;1,6-dihydroxy-3-methoxy-8-methylxanthen-9-one;1,6-Dihydroxy-3-methoxy-8-methyl-9H-xanthen-9-one;MJH6MPF38T;9H-Xanthen-9-one, 1,6-dihydroxy-3-methoxy-8-methyl-;Xanthen-9-one, 1,6-dihydroxy-3-methoxy-8-methyl-;UNII-MJH6MPF38T;CHEMBL4081067;CHEBI:181512;DTXSID001234012;3,8-dihydroxy-6-methoxy-1-methylxanthone;1,6-dihydroxy-3-methoxy-8-methyl-xanthen-9-one;1,6-Dihydroxy-3-methoxy-8-methyl-9H-xanthen-9-one #;NCGC00380279-01!1,6-dihydroxy-3-methoxy-8-methylxanthen-9-one;NCGC00380279-01	272.068473	1.2755299999999998	both	nihnp	pluskal_nih_01P_G3_id
VJQANBSDAGCDJE-UHFFFAOYSA-N	VJQANBSDAGCDJE	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O	CHEBI:143761	CHEBI:143761;84211-46-1;4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid;5,11,16,22-Tetraazatetracosanoic acid, 11,22-dihydroxy-4,12,15,23-tetraoxo-;desferrioxamine H;DTXSID001147920;11,22-Dihydroxy-4,12,15,23-tetraoxo-5,11,16,22-tetraazatetracosanoic acid;NCGC00380283-01	460.253314	0.659900000000003	both	nihnp	pluskal_nih_01P_G3_id
FQKKPLXFGDCBJT-UHFFFAOYSA-N	FQKKPLXFGDCBJT	CC(=O)NCCCCCNC(C)=O	CC(=O)NCCCCCNC(C)=O	N-(5-acetamidopentyl)acetamide	N-(5-acetamidopentyl)acetamide;3073-58-3;Acetamide, N,N'-1,5-pentanediylbis-;pentamethylene bisacetamide;Bis-(acetyl)diaminopentane;N,N'-(pentane-1,5-diyl)diacetamide;NSC-366754;NSC366754;starbld0043259;AQW6DV59QE;SCHEMBL1846096;CHEMBL3120730;DTXSID40952958;CHEBI:181585;N,N'-(Pentamethylene)bisacetamide;Acetamide,n,n-1,5-pentanediylbis-;N,N'-1,5-Pentanediylbis[acetamide];NSC 366754;DS-009581;CS-0256448;N,N'-(Pentane-1,5-diyl)diethanimidic acid;EN300-6488731;Z1509147903;146695-99-0;NCGC00380284-01	186.136828	0.4288999999999996	both	nihnp	pluskal_nih_01P_G3_id
MAGGNDAVKNPXCA-UHFFFAOYSA-O	MAGGNDAVKNPXCA	O=C(C=Cc1ccc(O)cc1)NC(CC[n+]1cccc(C(=O)O)c1)C(=O)O	O=C(/C=C/c1ccc(O)cc1)NC(CC[n+]1cccc(C(=O)O)c1)C(=O)O	NCGC00380286-01	NCGC00380286-01	371.123763	0.4789699999999995	positive	nihnp	pluskal_nih_01P_G3_id
LJMPEBJKUBHVKR-UHFFFAOYSA-N	LJMPEBJKUBHVKR	CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O	CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O	NCGC00380322-01!2-[3,21-dihydroxy-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	NCGC00380322-01!2-[3,21-dihydroxy-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00380322-01	698.445257	0.3598000000000024	both	nihnp	pluskal_nih_01P_G3_id
GNMSLDIYJOSUSW-UHFFFAOYSA-N	GNMSLDIYJOSUSW	CC(=O)N1CCCC1C(=O)O	CC(=O)N1CCCC1C(=O)O	1074-79-9	1074-79-9;1-acetylpyrrolidine-2-carboxylic acid;1-Acetylproline;N-Acetyl-DL-proline;Ac-DL-Pro-OH;DL-Acetylproline;n-acetyl-proline;Acetyl-DL-proline;MFCD00063230;Acetyl-D-proline;MFCD00020837;NSC-280718;Proline,1-acetyl-;N-acetyl dl-proline;proline, 1-acetyl-;1-Acetyl-DL-proline;n-(acetyl)-dl-proline;Spectrum_000983;SpecPlus_000045;Maybridge3_002087;Spectrum2_000013;Spectrum3_001044;Spectrum4_001184;Spectrum5_001731;BSPBio_002568;KBioGR_001847;KBioSS_001463;MLS002207143;DivK1c_006141;SCHEMBL428476;SPECTRUM1500704;SPBio_000045;CHEMBL1881755;KBio1_001085;KBio2_001463;KBio2_004031;KBio2_006599;KBio3_001788;CHEBI:165873;DTXSID001015808;HMS1921E16;ALBB-027361;1-acetylpyrrolidine-2-carboxylicacid;CCG-39982;NSC280718;1-Acetyl-2-pyrrolidinecarboxylic acid;AKOS000264132;AKOS016344118;IDI1_013474;NCGC00094840-01;NCGC00094840-02;NCGC00094840-03;AC-15857;DS-14918;SMR001306727;SY008844;DB-040759;DB-055208;BB 0259342;CS-0155039;FT-0629840;FT-0633299;FT-0657941;EN300-12587;F10541;A801705;BRD-A58587171-001-04-9;Z57472782;F8882-4260;NCGC00094840-05	157.073893	0.0819	missing	nihnp	pluskal_nih_01P_G4_id
BYGXUUOADNRIED-UHFFFAOYSA-N	BYGXUUOADNRIED	COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O	COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O	4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-en-1-one	4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-en-1-one;NCGC00347727-02	322.141638	0.3372	negative	nihnp	pluskal_nih_01P_G4_id
MWMIRIBJWGECFI-RMKNXTFCSA-N	MWMIRIBJWGECFI	CCCCCCC(O)CC=CC(=O)O	CCCCCCC(O)C/C=C/C(=O)O	SCHEMBL18335045	SCHEMBL18335045;CHEBI:181034;(E)-5-Hydroxyundec-2-enoic acid;NCGC00380326-01!(E)-5-hydroxyundec-2-enoic acid;NCGC00380326-01	200.141244	2.3486	missing	nihnp	pluskal_nih_01P_G4_id
NESFDGDRYVANBC-UHFFFAOYSA-N	NESFDGDRYVANBC	OCc1ncc(O)cc1	OCc1ncc(O)cc1	6-(hydroxymethyl)pyridin-3-ol	6-(hydroxymethyl)pyridin-3-ol;40222-77-3;5-Hydroxy-2-pyridinemethanol;2-Pyridinemethanol,5-hydroxy-(6CI,9CI);2-Hydroxymethyl-5-hydroxypyridine;5-hydroxy-2-pyridine methanol;CHEMBL1917284;2-Pyridinemethanol, 5-hydroxy-;5-Hydroxypyridine-2-methanol;SCHEMBL1924446;5-hydroxy-2-hydroxymethylpyridine;DTXSID10329330;AMY41953;BDBM50357396;MFCD16249568;2-PYRIDINEMETHANOL,5-HYDROXY-;AKOS015891593;CS-W007140;HY-W007140;BS-13172;EN300-80019;Y10491;A873415;Z1217915045;NCGC00380327-01	125.047678	-0.2376199999999999	both	nihnp	pluskal_nih_01P_G4_id
OWOHLURDBZHNGG-UHFFFAOYSA-N	OWOHLURDBZHNGG	O=C1NCC(=O)N2CCCC12	O=C1NCC(=O)N2CCCC12	Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;19179-12-5;Cyclo(pro-gly);2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Cyclo-(Pro-Gly);octahydropyrrolo[1,2-a]piperazine-1,4-dione;Cyclo(Gly-L-Pro);Cyclo(glycyl-L-prolyl);Cyclo(gly-pro);MFCD01083707;Cyclo(glycylprolyl);Cyclo-prolylglycine;Cyclo(gly-O-pro);MFCD00055967;SCHEMBL3016264;CHEMBL4564062;CHEBI:181570;HMS1629L11;HMS3604O06;NSC615303;AKOS015936158;AB89337;HY-W062171;NSC-615303;SB11359;Cyclo-Gly-Pro, >=98% (GC/HPLC);AS-50420;Pyrrolidino[1,2-a]piperazine-3,6-dione;SY007991;SY016713;DB-025064;Octahydropyrrolo[1,2-a]pyrazine-1,4-dione;CS-0054025;FT-0728029;FT-0773992;EN300-73039;P10167;Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-;A880355;J-521452;Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-, (S)-;Z1154665601;(S)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cyclo-Gly-Pro, CYCLO(-GLY-PRO);NCGC00380328-01	154.074228	-0.8928000000000005	missing	nihnp	pluskal_nih_01P_G4_id
CCMDAWLYCNFDFN-UHFFFAOYSA-N	CCMDAWLYCNFDFN	CCC(C)C1NC(=O)C(CC(C)C)NC1=O	CCC(C)C1NC(=O)C(CC(C)C)NC1=O	Cyclo(Ile-Leu)	Cyclo(Ile-Leu);91741-17-2;Cyclo-(Leu-Ile);AKOS012403841;3-sec-Butyl-6-isobutylpiperazine-2,5-dione;NCGC00380329-01	226.168128	1.0617999999999996	missing	nihnp	pluskal_nih_01P_G4_id
MSOHKYKACHEERC-UHFFFAOYSA-N	MSOHKYKACHEERC	CC(=O)C(C)CCCCCC1C=CC(=O)O1	CC(=O)C(C)CCCCCC1C=CC(=O)O1	MKN-003A	MKN-003A;CHEMBL477723;SCHEMBL9991197;5-(6-methyl-7-oxooctyl)furan-2(5H)-one;NCGC00380330-01!2-(6-methyl-7-oxooctyl)-2H-furan-5-one;NCGC00380330-01	224.141244	2.643600000000001	positive	nihnp	pluskal_nih_01P_G4_id
PVSIWGFKCZWYGE-UHFFFAOYSA-N	PVSIWGFKCZWYGE	COC(=O)CCC(=O)CCCCCC(C)C(C)O	COC(=O)CCC(=O)CCCCCC(C)C(C)O	CHEBI:181913	CHEBI:181913;Methyl 11-hydroxy-10-methyl-4-oxododecanoate;NCGC00380331-01!methyl 11-hydroxy-10-methyl-4-oxododecanoate;NCGC00380331-01	258.183109	2.476100000000001	positive	nihnp	pluskal_nih_01P_G4_id
YYIPXGSVFFKMDD-UHFFFAOYSA-N	YYIPXGSVFFKMDD	COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O	COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O	MEGxp0_000041	MEGxp0_000041;ACon1_000468;NCGC00169050-01;BRD-A74231401-001-01-2;NCGC00169050-02![3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate;NCGC00169050-02	658.2109	-4.456679999999989	both	nihnp	pluskal_nih_01P_G5_id
CEJSYHIZUAMEQV-CBVZESEGSA-N	CEJSYHIZUAMEQV	CC1Oc2c(C(=O)C1C)c(O)c1C=CC(C)(C)Oc1c2C(CC(=O)O)c1ccccc1	C[C@@H]1Oc2c(C(=O)[C@H]1C)c(O)c1C=CC(C)(C)Oc1c2C(CC(=O)O)c1ccccc1	3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid	3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid;MEGxp0_000850;ACon0_000223;ACon1_000432;CHEBI:190981;NCGC00169085-01;BRD-A64811069-001-01-6;NCGC00169085-02	422.172939	3.176630000000001	positive	nihnp	pluskal_nih_01P_G5_id
LFKQVVDFNHDYNK-FOXCETOMSA-N	LFKQVVDFNHDYNK	O=C(C=Cc1cc(O)c(O)cc1)OCC1OC(OCCc2cc(O)c(O)cc2)C(O)C(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Calceolarioside B	"Calceolarioside B;105471-98-5;Desrhamnosyl isoacteoside;Calceorioside B;Nuomioside A;CHEMBL518414;[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;CHEBI:68345;CalceolariosideB;Calceolarioside-B;C23H26O11;MEGxp0_000508;ACon1_000407;DTXSID70414938;HY-N0539;BDBM50269516;MFCD22125003;s9196;AKOS016010662;CCG-269526;NCGC00169106-01;AC-34505;MS-28877;CS-0009070;A895998;Q27136842;3,4-Dihydroxyphenethyl 6-O-[3-(3,4-dihydroxyphenyl)propenoyl]-beta-D-glucopyranoside;[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(3,4-Dihydroxyphenyl)ethyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside;""b-D-Glucopyranoside,2-(3,4-dihydroxyphenyl)ethyl, 6-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate];Calceolarioside B"";beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-;NCGC00169106-02![(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00169106-02"	478.147512	-1.826759999999999	both	nihnp	pluskal_nih_01P_G5_id
IXQCQOLLSMIABK-UHFFFAOYSA-N	IXQCQOLLSMIABK	O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1	O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1	2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid	2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid;CHEBI:183756;2-[1-(4-NITROBENZOYL)PYRROLIDINE-2-AMIDO]BENZOIC ACID;NCGC00347553-02	383.111735	1.66566	both	nihnp	pluskal_nih_01P_G5_id
ZWKMROYWCDFFDH-UHFFFAOYSA-N	ZWKMROYWCDFFDH	CC(O)C(O)(C(=O)OCc1c(NC(=O)C2CCC(=O)O2)ccc(O)c1)C(C)O	CC(O)C(O)(C(=O)OCc1c(NC(=O)C2CCC(=O)O2)ccc(O)c1)C(C)O	NCGC00380276-01	NCGC00380276-01	397.137281	-1.3255299999999983	missing	nihnp	pluskal_nih_01P_G5_id
ZJOJKSKTNZMQCX-BRPHUSHRSA-N	ZJOJKSKTNZMQCX	COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)c(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)c2=O	COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)c(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c2=O	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;NCGC00380277-01	770.226944	-4.752899999999986	both	nihnp	pluskal_nih_01P_G5_id
ZDACRNZBFJOLTC-UHFFFAOYSA-N	ZDACRNZBFJOLTC	CCC(C)C1NC(=O)C2CCCN2C1=O	CCC(C)C1NC(=O)C2CCCN2C1=O	Cyclo-Ile-Pro-diketopiperazine	Cyclo-Ile-Pro-diketopiperazine;SCHEMBL14952774;CHEBI:182600;DTXSID801334846;3-butan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;3-sec-Butyl-pyrrolopiperazine-1,4-dione;3-sec-Butyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;NCGC00380278-02!3-butan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;58917-56-9;NCGC00380278-01	210.136828	0.5218999999999998	missing	nihnp	pluskal_nih_01P_G5_id
VUHCEJPYCQSKEW-UUILKARUSA-N	VUHCEJPYCQSKEW	CC1CC(=CCC(CC(N)=O)CC(=O)O)C(=O)C(C)C1	CC1C/C(=C\CC(CC(N)=O)CC(=O)O)C(=O)C(C)C1	5-amino-3-[(2E)-2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]-5-oxopentanoic acid	5-amino-3-[(2E)-2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]-5-oxopentanoic acid;CHEBI:182225;NCGC00380332-01	281.162708	1.9043	positive	nihnp	pluskal_nih_01P_G5_id
STEQTZOENAMHLZ-UHFFFAOYSA-N	STEQTZOENAMHLZ	CCOC(=O)C1C(=O)C(=O)Nc2ccccc21	CCOC(=O)C1C(=O)C(=O)Nc2ccccc21	ethyl 2,3-dioxo-1,4-dihydroquinoline-4-carboxylate	ethyl 2,3-dioxo-1,4-dihydroquinoline-4-carboxylate;MEGxp0_001917;ACon1_000517;CHEBI:183429;BRD-A80505876-001-01-7;ethyl 2,3-dioxo-1,2,3,4-tetrahydroquinoline-4-carboxylate;NCGC00169004-02	233.068808	0.4191799999999995	both	nihnp	pluskal_nih_01P_G6_id
NGUSMSQYMDPBGF-UHFFFAOYSA-N	NGUSMSQYMDPBGF	COc1ccc(-c2coc3c(c(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)cc(OC)c3OC)c2=O)cc1	COc1ccc(-c2coc3c(c(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)cc(OC)c3OC)c2=O)cc1	5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-7,8-dimethoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one	5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-7,8-dimethoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one;MEGxp0_000778;ACon1_000761;CHEBI:93861;NCGC00169385-01;BRD-A41997916-001-01-6;Q27165614;NCGC00169385-02	622.18977	-2.630389999999996	both	nihnp	pluskal_nih_01P_G6_id
PQXBZFLVJGBOAD-VZJVUDMVSA-N	PQXBZFLVJGBOAD	C=C1C2=C(C(=O)N1OC)C(O)C(C)(O)C(CCCCC)O2	C=C1C2=C(C(=O)N1OC)[C@H](O)[C@](C)(O)[C@H](CCCCC)O2	MEGxm0_000390	MEGxm0_000390;ACon0_000672;ACon1_001196;NCGC00169585-01;BRD-K85565420-001-01-5;(2S,3S,4S)-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one;NCGC00169585-02	297.157623	1.2487999999999997	positive	nihnp	pluskal_nih_01P_G6_id
UJKUPLFZLUIDFV-QEVJKITNSA-N	UJKUPLFZLUIDFV	O=C1C=CC(O)(C=CC(=O)OCC2OC(Oc3ccc(O)cc3)C(O)C(OC(=O)C=CC3(O)C=CC(=O)C=C3)C2O)C=C1	O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]2O)C=C1	ACon1_002319	ACon1_002319;NCGC00169958-01;BRD-K99154418-001-01-6;4-[[3-O,6-O-Bis[1-oxo-3-(1-hydroxy-4-oxo-2,5-cyclohexadienyl)-2-propenyl]-beta-D-glucopyranosyl]oxy]phenol;NCGC00169958-02![(2R,3R,4S,5R,6S)-3,5-dihydroxy-4-[(E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate;NCGC00169958-02	596.152991	-1.2873199999999991	both	nihnp	pluskal_nih_01P_G6_id
BSXCHPRMOOSCRM-UHFFFAOYSA-N	BSXCHPRMOOSCRM	COc1cc(=O)oc(C(C)C(C)O)c1CO	COc1cc(=O)oc(C(C)C(C)O)c1CO	Chlamydospordiol	Chlamydospordiol;157998-92-0;6-(3-hydroxybutan-2-yl)-5-(hydroxymethyl)-4-methoxypyran-2-one;2H-Pyran-2-one, 5-(hydroxymethyl)-6-(2-hydroxy-1-methylpropyl)-4-methoxy- (9CI);2H-Pyran-2-one, 5-(hydroxymethyl)-6-(2-hydroxy-1-methylpropyl)-4-methoxy-;MEGxm0_000365;ACon0_000990;ACon1_001944;DTXSID20935840;CHEBI:182459;4-Methoxy-5-hydroxymethyl-6-(3-butan-2-ol)-2H-pyran-2-one;NCGC00179979-01;BRD-A57446789-001-01-9;6-(3-Hydroxybutan-2-yl)-5-(hydroxymethyl)-4-methoxy-2H-pyran-2-one;NCGC00179979-02	228.099774	0.9530599999999998	positive	nihnp	pluskal_nih_01P_G6_id
IQOUQPBWTJSPDL-UHFFFAOYSA-N	IQOUQPBWTJSPDL	COc1cc2c(c(OC)c1)-c1cc(OC)c(OC)cc1CC2	COc1cc2c(c(OC)c1)-c1cc(OC)c(OC)cc1CC2	Callosumin	Callosumin;CHEBI:181855;2,3,5,7-TETRAMETHOXY-9,10-DIHYDROPHENANTHRENE;NCGC00380262-01!2,3,5,7-tetramethoxy-9,10-dihydrophenanthrene;NCGC00380262-01	300.136159	1.14752	missing	nihnp	pluskal_nih_01P_G6_id
FFEZXYJBMGDYNX-UHFFFAOYSA-N	FFEZXYJBMGDYNX	CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O	CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O	SCHEMBL10014334	SCHEMBL10014334;6-[6-[[10-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid;NCGC00380264-01	1264.608812	-2.78109999999999	both	nihnp	pluskal_nih_01P_G6_id
RBQNDQOKFICJGL-UTBFYLPBSA-N	RBQNDQOKFICJGL	CC1CCC(O)C=CC(=O)OC(C)CCC(O)C=CC(=O)O1	C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1	Pyrenophorol	Pyrenophorol;22248-41-5;(3E,5S,8R,11E,13S,16R)-5,13-Dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione;(5S,8R,13S,16R)-(-)-PYRENOPHOROL;MLS000863565;MEGxm0_000364;CHEMBL2269362;ACon0_000199;ACon1_000248;DTXSID30448991;CHEBI:191126;SMR000440732;HY-113623;CS-0062718;BRD-K35108233-001-01-2;NCGC00380335-01	312.157288	1.2579999999999998	both	nihnp	pluskal_nih_01P_G6_id
UCLZXGHPVJMYSQ-UHFFFAOYSA-N	UCLZXGHPVJMYSQ	CC(C)CC1OC(=O)C2C(C)CCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O	CC(C)CC1OC(=O)C2C(C)CCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O	7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone	7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone;NCGC00347633-02	669.410149	2.3399900000000047	positive	nihnp	pluskal_nih_01P_G7_id
VWZAZEGRFSUWHJ-WPJUDIRVSA-N	VWZAZEGRFSUWHJ	CC1OC(OC2C(Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)OC(COC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00380246-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one	NCGC00380246-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;NCGC00380246-01	712.221464	-4.66095999999999	both	nihnp	pluskal_nih_01P_G7_id
QYARGOCFMSDSQR-UHFFFAOYSA-N	QYARGOCFMSDSQR	COC(=O)CC1CC2(OC)C(=O)c3c(C(=O)C2(O)C(C)O1)c(O)ccc3	COC(=O)CC1CC2(OC)C(=O)c3c(C(=O)C2(O)C(C)O1)c(O)ccc3	CHEBI:182327	CHEBI:182327;methyl 2-(9,10a-dihydroxy-4a-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate;NCGC00380252-01!methyl 2-(9,10a-dihydroxy-4a-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate;NCGC00380252-01	364.115818	0.0561700000000001	missing	nihnp	pluskal_nih_01P_G7_id
GQOCHCOFYNMUOJ-UHFFFAOYSA-N	GQOCHCOFYNMUOJ	COc1cc(OC2OC(CO)C(O)C(O)C2O)cc2c1C(c1c(O)cc(O)c(CC=C(C)C)c1OC1OC(CO)C(O)C(O)C1O)C(O)C(c1ccc(O)cc1)O2	COc1cc(OC2OC(CO)C(O)C(O)C2O)cc2c1C(c1c(O)cc(O)c(CC=C(C)C)c1OC1OC(CO)C(O)C(O)C1O)C(O)C(c1ccc(O)cc1)O2	2-[[4-[4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	2-[[4-[4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00380259-01	804.284065	-4.151109999999986	both	nihnp	pluskal_nih_01P_G7_id
LHVARDGCCWIXJA-UHFFFAOYSA-N	LHVARDGCCWIXJA	CC1OC(OC2C(O)C(CO)OC(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)O)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)C2O)C(O)C(O)C1O	CC1OC(OC2C(O)C(CO)OC(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)O)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)C2O)C(O)C(O)C1O	NCGC00380269-01!6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid	NCGC00380269-01!6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;NCGC00380269-01	940.503166	1.8261000000000047	both	nihnp	pluskal_nih_01P_G7_id
CZSKYBTXDJQXNC-ZFQONWCHSA-N	CZSKYBTXDJQXNC	COc1c(OC2OC(CO)C(O)C(O)C2O)c(O)c2oc(=O)ccc2c1O	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O	NCGC00380272-01!5,8-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one	NCGC00380272-01!5,8-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;NCGC00380272-01	386.084911	-2.986669999999998	both	nihnp	pluskal_nih_01P_G7_id
SNMGCHVOXFNCCF-UHFFFAOYSA-N	SNMGCHVOXFNCCF	OC1C=CC(O)C23OC12C(O)C=CC31Oc2c3c(cccc3ccc2)O1	OC1C=CC(O)C23OC12C(O)C=CC31Oc2c3c(cccc3ccc2)O1	MEGxm0_000383	MEGxm0_000383;ACon1_000376;CHEBI:181278;NCGC00169136-01;NCGC00169136-03!;BRD-A81116454-001-01-2;Spiro[11-oxatricyclo[4.4.1.01,6]undeca-3,8-diene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol;NCGC00169136-03	352.094688	-0.3158400000000003	negative	nihnp	pluskal_nih_01P_G8_id
KFJNVVJUICKJEQ-LQDZTQBFSA-N	KFJNVVJUICKJEQ	COc1cc(=O)oc(-c2c(OC3OC(CO)C(O)C(O)C3O)cc(O)cc2C)c1	COc1cc(=O)oc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2C)c1	Aloenin	Aloenin;Aloenin A;38412-46-3;Aloearbonaside;AN96CW6CSU;6-[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one;2H-Pyran-2-one, 6-[2-(.beta.-D-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-4-methoxy-;2H-PYRAN-2-ONE, 6-(2-(.BETA.-D-GLUCOPYRANOSYLOXY)-4-HYDROXY-6-METHYLPHENYL)-4-METHOXY-;MFCD08275450;UNII-AN96CW6CSU;Aloenin A, analytical standard;MEGxp0_001070;ACon0_001054;ACon1_000758;DTXSID10191751;CHEBI:176869;HY-N0495;Aloenin, >=95% (LC/MS-ELSD);NCGC00169388-01;AC-34455;MS-27064;CS-0009016;A831563;BRD-K20250782-001-01-4;2H-Pyran-2-one, 6-(2-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methylphenyl)-4-methoxy-;4-methoxy-6-(2'-beta-glucopyranosyloxy-4'-hydroxy-6'-methylphenyl)-2-pyrone;6-[2-(beta-D-Glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-4-methoxy-2H-pyran-2-one;6-(2-(.BETA.-D-GLUCOPYRANOSYLOXY)-4-HYDROXY-6-METHYLPHENYL)-4-METHOXY-2H-PYRAN-2-ONE;6-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-phenyl]-4-methoxy-pyran-2-one;6-[4-hydroxy-2-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-4-methoxy-2-pyranone;NCGC00169388-03	410.121297	-1.4139499999999992	both	nihnp	pluskal_nih_01P_G8_id
DHAXSUMTBBBFBJ-UHFFFAOYSA-N	DHAXSUMTBBBFBJ	COC(=O)C1(Cc2cc3c(cc2)OC(C)(C)C=C3)OC(=O)C(OC)=C1c1cc(O)c(O)cc1	COC(=O)C1(Cc2cc3c(cc2)OC(C)(C)C=C3)OC(=O)C(OC)=C1c1cc(O)c(O)cc1	CHEBI:181522	CHEBI:181522;methyl 3-(3,4-dihydroxyphenyl)-2-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-5-oxofuran-2-carboxylate;methyl 3-(3,4-dihydroxyphenyl)-2-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-5-oxouran-2-carboxylate;NCGC00380341-01!methyl 3-(3,4-dihydroxyphenyl)-2-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-5-oxofuran-2-carboxylate;NCGC00380341-01	452.147118	1.7994399999999997	negative	nihnp	pluskal_nih_01P_G8_id
BVSLLGGUGCRTFA-UHFFFAOYSA-N	BVSLLGGUGCRTFA	COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1c(CC=C(C)C)c(O)c(O)cc1	COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1c(CC=C(C)C)c(O)c(O)cc1	NCGC00380342-01!methyl 3-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate	NCGC00380342-01!methyl 3-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate;NCGC00380342-01	522.225368	3.2835300000000025	both	nihnp	pluskal_nih_01P_G8_id
XJIVHUCLIXWULJ-UHFFFAOYSA-N	XJIVHUCLIXWULJ	COc1cc(O)c2c(=O)c(-c3cc(OC)c(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)cc3)coc2c1	COc1cc(O)c2c(=O)c(-c3cc(OC)c(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)cc3)coc2c1	NCGC00380343-01!3-[4-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxychromen-4-one	NCGC00380343-01!3-[4-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxychromen-4-one;NCGC00380343-01	608.17412	-2.931789999999997	both	nihnp	pluskal_nih_01P_G8_id
VVRNYAJXAUQHEN-BNFZFUHLSA-N	VVRNYAJXAUQHEN	CCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1	CCCCCCC/C=C/C=C/C(=O)NCCc1ccc(O)cc1	(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide	(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide;SCHEMBL3718079;CHEBI:183416;NCGC00380344-01	315.219829	4.006680000000003	positive	nihnp	pluskal_nih_01P_G8_id
INHVGPIPHZJQOP-ZNMIVQPWSA-N	INHVGPIPHZJQOP	CCCCCCC(O)C1CCC2=C(O1)C(O)CCC2=O	CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O	Koninginin E	Koninginin E;(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one;154631-25-1;SCHEMBL20203701;DTXSID00891814;CHEBI:181853;Q63408890;NCGC00380345-01	282.183109	2.474600000000001	positive	nihnp	pluskal_nih_01P_G8_id
JJZBHTNQMXMCHH-UHFFFAOYSA-N	JJZBHTNQMXMCHH	CC(O)CCCCCCC(CCC(=O)O)C(=O)O	CC(O)CCCCCCC(CCC(=O)O)C(=O)O	CHEBI:182433	CHEBI:182433;2-(7-hydroxyoctyl)pentanedioic acid;NCGC00380346-01!2-(7-hydroxyoctyl)pentanedioic acid;NCGC00380346-01	260.162374	2.2734	negative	nihnp	pluskal_nih_01P_G8_id
VLHOVPZUSXEINR-UHFFFAOYSA-N	VLHOVPZUSXEINR	COc1ccc2ccc(=O)oc2c1C(OC(C)=O)C(=O)C(C)C	COc1ccc2ccc(=O)oc2c1C(OC(C)=O)C(=O)C(C)C	Hainanmurpanin	"Hainanmurpanin;95360-22-8;[1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate;2H-1-Benzopyran-2-one,8-[1-(acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-, (+)-;""(+)-8-[1-(Acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-2H-1-benzopyran-2-one; (+)-Hainanmurpanin"";MEGxp0_000861;ACon1_000749;CHEBI:181255;AKOS032962163;Hainanmurpanin, >=95% (LC/MS-ELSD);BRD-A24432119-001-01-0;NCGC00169395-03"	318.110338	2.5852500000000003	positive	nihnp	pluskal_nih_01P_G9_id
ASWBNKHCZGQVJV-UHFFFAOYSA-O	ASWBNKHCZGQVJV	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C	1-Palmitoylglycerophosphocholine	1-Palmitoylglycerophosphocholine;L-gamma-Palmitoyl-alpha-lysolecithin;SCHEMBL12172649;DTXSID401121558;[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{5}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate;PD193622;C04102;15895-31-5;3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, 4-oxide;17364-18-0;NCGC00380266-01;1-Palmitoylphosphatidylcholine;1-Palmitoyl-rac-glycero-3-phosphocholine;DL-gamma-Palmitoyl-alpha-lysolecithin;14863-27-5;Lysolecithin;1-Palmitoyl-Lysolecithin,Synthetic;PC(16:0/0:0)[rac];(3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate;Dl-gama-palmitoyl-alpha-lysolecithin;L-alpha-Lysophosphatidylcholine (Soy);Palmitoyllysolectithin;3-Palmitoyl-rac-glycerol-1-phosphorylcholine;1-Palmitoyllysolecithin;97281-38-4;Palmitoyl lysophosphatidyl choline;We 201;182257-09-6;alpha-(beta-Palmitoyl)-lysolecithin;LPC 16:0;EINECS 241-396-7;1-Hexadecanoyl-rac-glycero-3-phosphocholine;DL--Palmitoyl--lysolecithin;4,7-Dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium inner salt, 4-oxide;SCHEMBL9560238;DTXSID901306323;LMGP01050113;MFCD00066563;AKOS024418722;(1)-(7-Hydroxy-4-oxido-10-oxo-3,5,9-trioxa-4-phosphapentacosyl)trimethylammonium 4-oxide;Choline, hydroxide, dihydrogen phosphate, inner salt, 3-ester with 1-monopalmitin;4,7-Dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium, hydroxide, inner salt, 4-oxide;FT-0625467;FT-0627783;FT-0628059;FT-0628060;1-Palmitoyl-sn-glycero-3-phosphocholine-[d9];P-1130;Choline, phosphate, 3-ester with 1-monopalmitin;J-010928	496.339766	5.211600000000004	positive	nihnp	pluskal_nih_01P_G9_id
MZNIJRAPCCELQX-AWOKGZDASA-N	MZNIJRAPCCELQX	COC(=O)C1(O)CC(O)C(O)C(OC(=O)C=Cc2cc(O)c(O)cc2)C1	COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)C1	Methyl chlorogenate	Methyl chlorogenate;3-O-Caffeoylquinic acid methyl ester;123483-19-2;Chlorogenic acid methyl ester;Methyl 5-o-caffeoylquinate;Chlorogenic acid, methyl ester;E6GC3KV7JK;CHEMBL416955;methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate;Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-;29708-87-0;UNII-E6GC3KV7JK;methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate;Methyl Chlorogenic Acid;Chlorogenic methyl ester;MZNIJRAPCCELQX-AWOKGZDASA-;CHEBI:145094;DTXSID501289036;HY-N4168;BDBM50343049;NSC741645;AKOS037514511;NSC-741645;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S-(1alpha,3beta,4alpha,5alpha))-;CS-0032297;E80658;Q27276938;(1S)-1,3beta,4beta-Trihydroxy-5alpha-[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]cyclohexane-1alpha-carboxylic acid methyl ester;(1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid methyl ester;CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, METHYL ESTER, (1S-(1.ALPHA.,3.BETA.,4.ALPHA.,5.ALPHA.))-;Cyclohexanecarboxylic acid, 3-(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl-Oxy-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-;NCGC00380274-01	368.110732	-1.5370299999999997	both	nihnp	pluskal_nih_01P_G9_id
IQNWAPIUVGZUGO-UHFFFAOYSA-N	IQNWAPIUVGZUGO	O=CNC(=O)Cc1ccc(O)cc1	O=CNC(=O)Cc1ccc(O)cc1	MEGxm0_000094	MEGxm0_000094;N-[2-(4-hydroxyphenyl) acetyl]formamide;N-FORMYL-2-(4-HYDROXYPHENYL)ACETAMIDE;NCGC00380347-01	179.058243	-0.3098200000000004	missing	nihnp	pluskal_nih_01P_G9_id
BEFBCLTWLOLKAQ-UHFFFAOYSA-N	BEFBCLTWLOLKAQ	C=CC(=C)CCC1(C)C(C)C(O)C(O)C23C(=CC(OC(=O)C(C)CC)CC12)C(OC(C)=O)OC3OC(C)=O	C=CC(=C)CCC1(C)C(C)C(O)C(O)C23C(=CC(OC(=O)C(C)CC)CC12)C(OC(C)=O)OC3OC(C)=O	NCGC00380350-01![1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate	NCGC00380350-01![1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate;NCGC00380350-01	534.282883	3.5858000000000025	positive	nihnp	pluskal_nih_01P_G9_id
FDPGCWBRZBUPHI-RGCYKPLRSA-N	FDPGCWBRZBUPHI	O=C(Cc1ccccc1)OC1C(O)OC(CO)C(O)C1O	O=C(Cc1ccccc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	NCGC00380351-01	NCGC00380351-01	298.105253	-1.4825100000000009	negative	nihnp	pluskal_nih_01P_G9_id
VZBUSXXYCPQEIC-UHFFFAOYSA-N	VZBUSXXYCPQEIC	CCCCc1c(CC=C(C)C)[nH]c(O)c(C)c1=O	CCCCc1c(CC=C(C)C)[nH]c(O)c(C)c1=O	NCGC00380352-01	NCGC00380352-01	249.172879	3.5135700000000014	both	nihnp	pluskal_nih_01P_G9_id
KLZSJMCXTDLPSF-SNAWJCMRSA-N	KLZSJMCXTDLPSF	CC(C)(O)C=CC1=CC(O)C(C)(O)CC1O	CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O	ACon1_002135	ACon1_002135;CHEBI:181136;NCGC00179796-01;BRD-A85424382-001-01-3;5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol;NCGC00179796-02!5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol;NCGC00179796-02	228.136159	0.1164	missing	nihnp	pluskal_nih_01P_G10_id
UCFGUMMLHWLLKJ-UHFFFAOYSA-N	UCFGUMMLHWLLKJ	COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(NC(C)=O)C(O)C1O	COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(NC(C)=O)C(O)C1O	N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide	N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide;CHEBI:182311;N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-uran-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide;NCGC00347672-02	499.184232	0.5616799999999988	both	nihnp	pluskal_nih_01P_G10_id
DRKWUQGWCYRVJI-ZPUQHVIOSA-N	DRKWUQGWCYRVJI	O=Cc1ccc(NC(C=CC=CCO)CC(=O)O)cc1	O=Cc1ccc(NC(/C=C/C=C/CO)CC(=O)O)cc1	CHEBI:181983	CHEBI:181983;(4E,6E)-3-(4-formylanilino)-8-hydroxyocta-4,6-dienoic acid;(4E,6E)-3-(4-ormylanilino)-8-hydroxyocta-4,6-dienoic acid;NCGC00380354-01!(4E,6E)-3-(4-formylanilino)-8-hydroxyocta-4,6-dienoic acid;NCGC00380354-01	275.115758	1.4236799999999998	both	nihnp	pluskal_nih_01P_G10_id
MJMMUATWVTYSFD-YDFGWWAZSA-N	MJMMUATWVTYSFD	CC1CC(=O)OC(C)C(O)C=CC(=O)OC(C)C(O)C=CC(=O)O1	CC1CC(=O)OC(C)C(O)/C=C/C(=O)OC(C)C(O)/C=C/C(=O)O1	Macrosphelide D	Macrosphelide D;MEGxm0_000228;ACon0_000588;ACon1_000451;(7E,13E)-9,15-DIHYDROXY-4,10,16-TRIMETHYL-1,5,11-TRIOXACYCLOHEXADECA-7,13-DIENE-2,6,12-TRIONE;BS-1071;199731-57-2;NCGC00380355-01	342.131468	0.0193999999999999	positive	nihnp	pluskal_nih_01P_G10_id
YGVDLUVQOOJTBM-FNCQTZNRSA-N	YGVDLUVQOOJTBM	CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)C=Cc5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)C=Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O	NCGC00380356-01![2-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	NCGC00380356-01![2-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00380356-01	926.305588	-4.786439999999981	both	nihnp	pluskal_nih_01P_G10_id
PHJBAEPUTMLVER-UHFFFAOYSA-N	PHJBAEPUTMLVER	COc1c(O)c(-c2ccc(O)cc2)c(O)cc1C1=CC(=O)CC(OC)C(=O)O1	COc1c(O)c(-c2ccc(O)cc2)c(O)cc1C1=CC(=O)CC(OC)C(=O)O1	NCGC00380357-01!7-[3,5-dihydroxy-4-(4-hydroxyphenyl)-2-methoxyphenyl]-3-methoxy-3,4-dihydrooxepine-2,5-dione	NCGC00380357-01!7-[3,5-dihydroxy-4-(4-hydroxyphenyl)-2-methoxyphenyl]-3-methoxy-3,4-dihydrooxepine-2,5-dione;NCGC00380357-01	386.100168	0.0665299999999997	both	nihnp	pluskal_nih_01P_G10_id
JCHWTVUGTSYUOL-UHFFFAOYSA-N	JCHWTVUGTSYUOL	COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3OC2C(O)C=C1	COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3OC2C(O)C=C1	58449-99-3	58449-99-3;4,4a-Dihydro-4,8-dihydroxy-6-hydroxymethyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester;MEGxm0_000420;ACon0_000902;ACon1_001234;NCGC00169549-01;BRD-A11767853-001-01-4;NCGC00169549-02!methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4,4a-dihydroxanthene-1-carboxylate;NCGC00169549-02	318.073953	-0.8057400000000003	positive	nihnp	pluskal_nih_01P_G11_id
QSFNHAFPXWQTGZ-PFWBXDKASA-N	QSFNHAFPXWQTGZ	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1	ACon1_002162	ACon1_002162;NCGC00179769-01;BRD-K40882774-001-01-0;NCGC00179769-02!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one;NCGC00179769-02	622.18977	-2.544889999999996	both	nihnp	pluskal_nih_01P_G11_id
MMPBHSBVPREJQC-GCJOFGIHSA-N	MMPBHSBVPREJQC	O=c1ccc2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1	O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1	Daphnetin-8-glucoside	Daphnetin-8-glucoside;20853-56-9;7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;Daphnetin glucoside;DTXSID40174971;XD163785;2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-;NCGC00380261-01	340.079432	-1.7760500000000006	both	nihnp	pluskal_nih_01P_G11_id
WBAVLTNIRYDCPM-YMILTQATSA-N	WBAVLTNIRYDCPM	COc1c(OC2OC(CO)C(O)C(O)C2O)cc2ccc(=O)oc2c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2ccc(=O)oc2c1	Magnolioside	Magnolioside;Methylesculin;20186-29-2;Esculin methyl ether;2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-methoxy-;IQ1QJO54R6;7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;ISOSCOPOLIN;7-METHYLESCULIN;UNII-IQ1QJO54R6;AESCULIN METHYL ETHER;CHEMBL3922959;SCHEMBL17838079;DTXSID70942241;CHEBI:139433;HY-N7034;AKOS037514502;ISOSCOPOLETIN-.BETA.-D-GLUCOSIDE;MS-25507;CS-0101655;ISOSCOPOLETIN .BETA.-D-GLUCOPYRANOSIDE;F82442;7-Methoxy-2-oxo-2H-1-benzopyran-6-yl hexopyranoside;2H-1-Benzopyran-2-one, 6-(b-D-glucopyranosyloxy)-7-methoxy-;6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-METHOXY-2H-1-BENZOPYRAN-2-ONE;7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one;NCGC00380360-01!7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;NCGC00380360-01	354.095082	-1.473049999999999	both	nihnp	pluskal_nih_01P_G11_id
MHWAHKIDOYBXCN-FHVVLDLYSA-N	MHWAHKIDOYBXCN	O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OC(COC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O	O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00380361-01	622.241412	1.2260399999999994	both	nihnp	pluskal_nih_01P_G11_id
NOFGKTVEZONBCG-UHFFFAOYSA-N	NOFGKTVEZONBCG	O=C(CCc1cc(O)c(O)cc1)CCC(O)Cc1cc(O)c(O)cc1	O=C(CCc1cc(O)c(O)cc1)CCC(O)Cc1cc(O)c(O)cc1	1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one	1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one;CHEBI:181241;NCGC00380362-01	346.141638	0.4354399999999999	both	nihnp	pluskal_nih_01P_G11_id
SDEUJZQQWGXEEM-UHFFFAOYSA-N	SDEUJZQQWGXEEM	COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O	COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O	NCGC00380363-01!8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one	NCGC00380363-01!8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one;NCGC00380363-01	386.172939	1.5332399999999995	positive	nihnp	pluskal_nih_01P_G11_id
RCDRNOBFNNSZNW-QSVQKMBVSA-N	RCDRNOBFNNSZNW	CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C3C(O)CC4C(C)(C)C=CC(=O)C45CC35CCC12C	CC(CCC(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)C3[C@@H](O)CC4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C	NCGC00380364-01!	NCGC00380364-01!;NCGC00380364-01	766.450342	1.5770000000000022	both	nihnp	pluskal_nih_01P_G11_id
ZDJWTWORZULMCQ-UHFFFAOYSA-N	ZDJWTWORZULMCQ	COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1	COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1	[3-(4-hydroxy-3-methoxybenzoyl)-2,3-dimethyloxiran-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone	[3-(4-hydroxy-3-methoxybenzoyl)-2,3-dimethyloxiran-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone;NCGC00347565-02	372.120903	0.7691399999999997	both	nihnp	pluskal_nih_01P_G12_id
BKEFKSNTAPNAHR-UHFFFAOYSA-N	BKEFKSNTAPNAHR	COC(=O)CC(CCCCCCCCCCCC(CCCCCC(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O	COC(=O)CC(CCCCCCCCCCCC(CCCCCC(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O	NCGC00380368-01!methyl 3,15,21-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoate	NCGC00380368-01!methyl 3,15,21-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoate;NCGC00380368-01	888.492995	-1.6336999999999908	both	nihnp	pluskal_nih_01P_G12_id
ULMASYHIMBKYFX-MDYSUIJBSA-N	ULMASYHIMBKYFX	COc1c(O)c(-c2ccccc2)c(OC2OC(C(=O)O)C(O)C(O)C2O)cc1-c1ccccc1	COc1c(O)c(-c2ccccc2)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1-c1ccccc1	Echoside B	Echoside B;CHEMBL3120854;NCGC00380369-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxy-2,5-diphenylphenoxy)oxane-2-carboxylic acid;NCGC00380369-01	468.142032	-0.1414699999999993	both	nihnp	pluskal_nih_01P_G12_id
ZTNYRNGTBAGYIZ-QXMHVHEDSA-N	ZTNYRNGTBAGYIZ	COc1c(O)ccc(C(=O)C(C)=C(C)C(=O)c2cc(OC)c(O)cc2)c1	COc1c(O)ccc(C(=O)/C(C)=C(/C)C(=O)c2cc(OC)c(O)cc2)c1	Furoguaiaoxidin	Furoguaiaoxidin;CHEMBL2261560;58096-91-6;BDBM50487925;NCGC00380370-01!(Z)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione;NCGC00380370-01	356.125988	1.55794	both	nihnp	pluskal_nih_01P_G12_id
ZGUNMNCNGJXADK-UHFFFAOYSA-N	ZGUNMNCNGJXADK	CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)C(C)C)c(O)cc1O	CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)C(C)C)c(O)cc1O	2-[1-(2-Hydroxy-3,3,5,5-tetramethyl-4,6-dioxo-1-cyclohexenyl)-3-methylbutyl]-4-(2-methylpropanoyl)benzene-1,3,5-triol	2-[1-(2-Hydroxy-3,3,5,5-tetramethyl-4,6-dioxo-1-cyclohexenyl)-3-methylbutyl]-4-(2-methylpropanoyl)benzene-1,3,5-triol;NCGC00380371-01!5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione;NCGC00380371-01	446.230453	3.2914500000000024	negative	nihnp	pluskal_nih_01P_G12_id
LFXMHSJWYXKODM-UHFFFAOYSA-N	LFXMHSJWYXKODM	CCC(C)C(NC(C)=O)c1cc(OC)cc(=O)o1	CCC(C)C(NC(C)=O)c1cc(OC)cc(=O)o1	N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide	N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide;CHEBI:181031;NCGC00380372-01	253.131408	2.2544700000000004	positive	nihnp	pluskal_nih_01P_G12_id
RRUQYJBEEQBWGK-UHFFFAOYSA-N	RRUQYJBEEQBWGK	C=C(C(=O)OC1CC2(C)C(O)CCC(O)(CO)C2C(O)C1C(=C)C(=O)OC)C(O)CO	C=C(C(=O)OC1CC2(C)C(O)CCC(O)(CO)C2C(O)C1C(=C)C(=O)OC)C(O)CO	DTXSID60904939	DTXSID60904939;[4,5,8-trihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate;1295308-30-3;4,5,8-trihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyldecahydronaphthalen-2-yl 3,4-dihydroxy-2-methylidenebutanoate;NCGC00347393-02	444.199547	-1.5817999999999977	negative	nihnp	pluskal_nih_02P_A2_id
BADPZPNBPIOSER-UHFFFAOYSA-N	BADPZPNBPIOSER	COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(OC(C)C3(C)C)c3c2c1c(O)cc3C	COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(OC(C)C3(C)C)c3c2c1c(O)cc3C	NCGC00380251-01!	NCGC00380251-01!;NCGC00380251-01	416.147118	0.4570300000000007	both	nihnp	pluskal_nih_02P_A2_id
AVMQMLAAZPJUNL-UHFFFAOYSA-N	AVMQMLAAZPJUNL	COc1c(C)c(=O)oc(C(C)(O)C2OC(=O)CC2C)c1	COc1c(C)c(=O)oc(C(C)(O)C2OC(=O)CC2C)c1	NCGC00380253-01	NCGC00380253-01	282.110338	1.44398	both	nihnp	pluskal_nih_02P_A2_id
NJVQCZVYEIAGLE-UHFFFAOYSA-N	NJVQCZVYEIAGLE	Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O	Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O	2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid	2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid;NCGC00380256-01	447.152931	-0.3578199999999997	both	nihnp	pluskal_nih_02P_A2_id
GVWBCNMAGODRRI-UHFFFAOYSA-N	GVWBCNMAGODRRI	O=C(O)CCc1c(O)occc1=O	O=C(O)CCc1c(O)occc1=O	NCGC00380257-01	NCGC00380257-01	184.037173	0.7453700000000001	missing	nihnp	pluskal_nih_02P_A2_id
NDPYMEUORCDDDL-UHFFFAOYSA-N	NDPYMEUORCDDDL	CC(=O)OC(CCCCCCCCCC(C)O)Cc1c(C(=O)O)c(O)cc(O)c1	CC(=O)OC(CCCCCCCCCC(C)O)Cc1c(C(=O)O)c(O)cc(O)c1	MEGxp0_000388	MEGxp0_000388;ACon0_000520;2-(2-acetoxy-12-hydroxytridecyl)-4,6-dihydroxybenzoic acid;NCGC00380260-01!2-(2-acetyloxy-12-hydroxytridecyl)-4,6-dihydroxybenzoic acid;NCGC00380260-01	410.230453	3.127660000000001	both	nihnp	pluskal_nih_02P_A2_id
OVFLBUBMFUWQCS-GOLNNHHQSA-N	OVFLBUBMFUWQCS	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO	NCGC00380377-01	NCGC00380377-01	391.155036	3.0064000000000024	positive	nihnp	pluskal_nih_02P_A2_id
QYCCCSUFDHWKRW-KSHKLCIXSA-N	QYCCCSUFDHWKRW	CCCCCC(=O)OC1C(OCC(O)C(O)CO)OC(COC(C)=O)C(OC(C)=O)C1OC(=O)CCCCCCCCCCCCCO	CCCCCC(=O)O[C@@H]1[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCO	[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate	[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate;NCGC00380378-01	692.398307	3.014200000000003	both	nihnp	pluskal_nih_02P_A2_id
ZLLQQKITWRWKTD-UHFFFAOYSA-N	ZLLQQKITWRWKTD	COc1c(O)cc2c(c1O)C(=O)OC(C)C2O	COc1c(O)cc2c(c1O)C(=O)OC(C)C2O	4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one	4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one;MEGxm0_000389;ACon0_000973;ACon1_000528;CHEBI:177606;NCGC00168993-01;BRD-A04067462-001-01-1;3,4-dihydro-4,6,8-trihydroxy-7-methoxy-3-methyl-1h-2-benzopyran-1-one;NCGC00168993-02	240.063388	-0.7979500000000004	negative	nihnp	pluskal_nih_02P_A3_id
SGTNXGSCHXKQJX-OQAPJDJNSA-N	SGTNXGSCHXKQJX	O=C(O)c1c(O)c2ccccc2c(OC2OC(CO)C(O)C(O)C2O)c1	O=C(O)c1c(O)c2ccccc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	Rubinaphthin A	Rubinaphthin A;448962-05-8;1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid;1-Hydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-naphthoic acid;MEGxp0_000739;ACon0_001460;ACon1_000703;DTXSID201345942;HY-N8024;NCGC00169441-01;CS-0139000;NCGC00169441-02	366.095082	-1.98565	negative	nihnp	pluskal_nih_02P_A3_id
JAHPPWGWEUVLMS-UHFFFAOYSA-N	JAHPPWGWEUVLMS	CC(=O)c1c(CC(=O)O)cc(O)cc1O	CC(=O)c1c(CC(=O)O)cc(O)cc1O	Curvulinic acid	Curvulinic acid;2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid;19053-94-2;MLS000876985;2-Acetyl-3,5-dihydroxyphenylacetic acid;SMR000440630;MEGxm0_000053;CHEMBL1609014;ACon1_002337;BDBM52758;CHEBI:183480;cid_16196973;HMS2271A04;HY-N10260;Curvulinic acid, >=95% (LC/MS-UV);NCGC00169941-01;2-acetyl-3,5-dihydroxyphenyl acetic acid;CS-0182590;2-(2-acetyl-3,5-dihydroxy-phenyl)acetic acid;2-[2-ethanoyl-3,5-bis(oxidanyl)phenyl]ethanoic acid;BRD-K29161102-001-01-7;NCGC00169941-02	210.052823	-0.10674	missing	nihnp	pluskal_nih_02P_A3_id
YLXVKDCXOBNAQO-SGVZLWMLSA-N	YLXVKDCXOBNAQO	COc1c2oc3c(O)ccc(O)c3c(=O)c2c(O)cc1OC1OC(CO)C(O)C(O)C1O	COc1c2oc3c(O)ccc(O)c3c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380244-01!1,5,8-trihydroxy-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one	NCGC00380244-01!1,5,8-trihydroxy-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one;NCGC00380244-01	452.095476	-3.0186999999999995	negative	nihnp	pluskal_nih_02P_A3_id
BMHIJFUMNIBEFW-APCGUEJZSA-N	BMHIJFUMNIBEFW	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	MEGxp0_000228	MEGxp0_000228;NCGC00380245-01!3-[(3S,10S,13R,16S,17R)-14,16-dihydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;NCGC00380245-01	858.424915	-1.2413999999999925	both	nihnp	pluskal_nih_02P_A3_id
FEMTVABTBAWCEK-UHFFFAOYSA-N	FEMTVABTBAWCEK	COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12	COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12	methyl 4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate	methyl 4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;NCGC00380383-01	462.225368	2.646460000000001	both	nihnp	pluskal_nih_02P_A3_id
FQBKTTHDWBBWHB-UHFFFAOYSA-N	FQBKTTHDWBBWHB	COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(cc(C(C)C)cc3O)C(=O)C(OC(C)=O)C12	COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(cc(C(C)C)cc3O)C(=O)C(OC(C)=O)C12	NCGC00380385-01!methyl 4,10-diacetyloxy-5-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate	NCGC00380385-01!methyl 4,10-diacetyloxy-5-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate;NCGC00380385-01	460.209718	2.7957600000000014	both	nihnp	pluskal_nih_02P_A3_id
FVHOUXKYAQHQLA-UHFFFAOYSA-N	FVHOUXKYAQHQLA	C=C1NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C(C)C(CCCCCCCCC)OC1=O	C=C1NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C(C)C(CCCCCCCCC)OC1=O	NCGC00380386-01!13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-3-methylidene-15-nonyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone	NCGC00380386-01!13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-3-methylidene-15-nonyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone;NCGC00380386-01	539.357051	2.3219000000000003	both	nihnp	pluskal_nih_02P_A3_id
WUPPOLDDVHCHKK-UHFFFAOYSA-N	WUPPOLDDVHCHKK	COc1c(OC)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1	COc1c(OC)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1	CHEBI:69045	CHEBI:69045;1,5-dihydroxy-2,3-dimethoxy-10-methyl-9-acridone;C16H15NO5;CHEMBL1928574;1,5-dihydroxy-2,3-dimethoxy-10-methyl-acridin-9-one;1,5-dihydroxy-2,3-dimethoxy-10-methylacridin-9-one;Q27137386;NCGC00347817-02!1,5-dihydroxy-2,3-dimethoxy-10-methylacridin-9-one;NCGC00347817-02	301.095023	0.3135099999999999	both	nihnp	pluskal_nih_02P_A4_id
YUGLDRNZSJJFIK-UHFFFAOYSA-N	YUGLDRNZSJJFIK	C=C1COC(c2c3oc(=O)ccc3ccc2OC)C1OC(=O)CC(C)C	C=C1COC(c2c3oc(=O)ccc3ccc2OC)C1OC(=O)CC(C)C	CHEBI:181004	CHEBI:181004;[2-(7-methoxy-2-oxochromen-8-yl)-4-methylideneoxolan-3-yl] 3-methylbutanoate;NCGC00380248-01![2-(7-methoxy-2-oxochromen-8-yl)-4-methylideneoxolan-3-yl] 3-methylbutanoate;NCGC00380248-01	358.141638	3.341350000000002	positive	nihnp	pluskal_nih_02P_A4_id
GVICJTDSHMKMQI-UHFFFAOYSA-N	GVICJTDSHMKMQI	CCCCCCCCC1OCC2=C1C(=O)OC2	CCCCCCCCC1OCC2=C1C(=O)OC2	NCGC00380249-01	NCGC00380249-01	238.156895	2.989200000000001	missing	nihnp	pluskal_nih_02P_A4_id
LRIXRCMMIFKCDB-UHFFFAOYSA-N	LRIXRCMMIFKCDB	CC1CCN2CC34CC5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)C3CC12C(=O)N4C	CC1CCN2CC34CC5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)C3CC12C(=O)N4C	NCGC00380388-01!	NCGC00380388-01!;NCGC00380388-01	477.262757	2.40906	positive	nihnp	pluskal_nih_02P_A4_id
UALLEVOGEQZKSX-UHFFFAOYSA-N	UALLEVOGEQZKSX	CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O	CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O	8-acetamido-2-methyl-7-oxononanoic acid	8-acetamido-2-methyl-7-oxononanoic acid;CHEBI:181125;NCGC00380389-01	243.147058	1.3612	both	nihnp	pluskal_nih_02P_A4_id
JJKCJXIYVNHIOS-UHFFFAOYSA-N	JJKCJXIYVNHIOS	CC1OC(CC(=O)O)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3	CC1OC(CC(=O)O)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3	SCHEMBL17867174	SCHEMBL17867174;2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid;NCGC00380391-01	336.084517	-0.6863300000000001	negative	nihnp	pluskal_nih_02P_A4_id
ZNGDPFXOZZOOAY-UHFFFAOYSA-N	ZNGDPFXOZZOOAY	COC(=O)CC1CC2(SC34CC(CC(=O)OC)OC(C)C3(O)C(=O)c3c(cccc3O)C4=O)C(=O)c3c(C(=O)C2(O)C(C)O1)c(O)ccc3	COC(=O)CC1CC2(SC34CC(CC(=O)OC)OC(C)C3(O)C(=O)c3c(cccc3O)C4=O)C(=O)c3c(C(=O)C2(O)C(C)O1)c(O)ccc3	195051-22-0	195051-22-0;Methyl 2-[4a-[[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate;BE-52440A;CHEMBL3329784;BE 52440A;BS-1576;NCGC00380392-01	698.166927	0.5663400000000001	positive	nihnp	pluskal_nih_02P_A4_id
YRZXKRQRZJMBFT-UHFFFAOYSA-N	YRZXKRQRZJMBFT	Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1	Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1	violaceol i	violaceol i;68027-81-6;ETHERICIN A;aspermutarubrol;Aspermutarubol;violaceol-I;violacerol-I;3-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol;6PZ85EB2LJ;CHEBI:64415;NSC-330927;3,3'-Oxybis(5-methyl-1,2-benzenediol);3,3'-oxybis(5-methylbenzene-1,2-diol);3,3'-Oxybis[5-methyl-1,2-benzenediol];NSC330927;1,2-Benzenediol, 3,3'-oxybis(5-methyl-;UNII-6PZ85EB2LJ;MEGxm0_000129;CHEMBL2000711;ACon0_000595;ACon1_000731;DTXSID10218215;NSC 330927;NCGC00169413-01;NCI60_002901;Q27133271;NCGC00169413-02	262.084124	0.03426	missing	nihnp	pluskal_nih_02P_A5_id
DXBGTODWNFZHCD-LMXXTMHSSA-N	DXBGTODWNFZHCD	Cc1c2c(OC3OC(CO)C(O)C(O)C3O)cc(=O)oc2ccc1	Cc1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)oc2ccc1	Gerberinside	Gerberinside;76474-54-9;5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;DTXSID40227279;2H-1-Benzopyran-2-one, 4-(beta-D-glucopyranosyloxy)-5-methyl-;NCGC00380241-01	338.100168	-0.7655300000000005	both	nihnp	pluskal_nih_02P_A5_id
VXTQFTUOAJRUDO-UHFFFAOYSA-N	VXTQFTUOAJRUDO	CC(C)(O)CCc1c2oc3cc4c(c(O)c3c(=O)c2c(O)cc1)C1(O)C=COC1O4	CC(C)(O)CCc1c2oc3cc4c(c(O)c3c(=O)c2c(O)cc1)C1(O)C=COC1O4	NCGC00380243-01!	NCGC00380243-01!;NCGC00380243-01	412.115818	1.0572999999999997	negative	nihnp	pluskal_nih_02P_A5_id
HILBWEPXZDMOAE-UHFFFAOYSA-N	HILBWEPXZDMOAE	COC(=O)CC1CC2(O)C(=O)c3c(cccc3O)C(=O)C2(O)C(C)O1	COC(=O)CC1CC2(O)C(=O)c3c(cccc3O)C(=O)C2(O)C(C)O1	methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate	methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate;NCGC00380394-01	350.100168	-0.5979300000000001	missing	nihnp	pluskal_nih_02P_A5_id
WSUXEZDMDYGUMC-UHFFFAOYSA-N	WSUXEZDMDYGUMC	COc1c2c(=O)c(O)c(NC(C)C(=O)O)oc2cc(C)c1O	COc1c2c(=O)c(O)c(NC(C)C(=O)O)oc2cc(C)c1O	NCGC00380398-01!2-[(3,6-dihydroxy-5-methoxy-7-methyl-4-oxochromen-2-yl)amino]propanoic acid	NCGC00380398-01!2-[(3,6-dihydroxy-5-methoxy-7-methyl-4-oxochromen-2-yl)amino]propanoic acid;NCGC00380398-01	309.084852	0.0551399999999996	both	nihnp	pluskal_nih_02P_A5_id
ZLAQYJKDQSZARB-OGCXVWDESA-N	ZLAQYJKDQSZARB	CC(C=CC1(C)C(C)C=CC(=O)C1C)=CCc1c(O)c(C=O)c(C)c(Cl)c1O	CC(/C=C/C1(C)C(C)C=CC(=O)C1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O	SCHEMBL12387127	SCHEMBL12387127;BS-1153;22581-11-9;5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde;NCGC00380399-01!5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde;NCGC00380399-01	402.159787	4.245570000000005	both	nihnp	pluskal_nih_02P_A5_id
SXPBJYHKMRWZNA-ZITSYKRSSA-N	SXPBJYHKMRWZNA	O=c1ccc2c(cc(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)cc2)o1	O=c1ccc2c(cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2)o1	apiosylskimmin	apiosylskimmin;103529-94-8;Adicardin;7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one;MLS002473238;CHEMBL1719219;HMS2198G18;HY-N2356;MFCD09953804;Adicardin, >=95% (LC/MS-ELSD);AKOS037514551;SMR001397325;CS-0022538;Q-100032;2H-1-Benzopyran-2-one,7-[(6-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-;7-(6-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyloxy)-2H-1-benzopyran-2-one;NCGC00380504-01	456.126776	-2.554339999999998	both	nihnp	pluskal_nih_02P_A5_id
GAWOMYRLBFCSGL-UHFFFAOYSA-N	GAWOMYRLBFCSGL	O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1	NCGC00380510-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate	NCGC00380510-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00380510-01	752.122479	-2.9235700000000007	both	nihnp	pluskal_nih_02P_A5_id
JURQVQJHQONKKH-UHFFFAOYSA-N	JURQVQJHQONKKH	Cc1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1C	Cc1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1C	SCHEMBL9924588	SCHEMBL9924588;ACon1_000732;AD0201;BS-1169;NCGC00169412-01;BRD-K31487841-001-01-8;NCGC00169412-03!3,9-dihydroxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one;NCGC00169412-03	300.099774	1.07078	negative	nihnp	pluskal_nih_02P_A6_id
FDVOVSCQDWKKHH-UHFFFAOYSA-N	FDVOVSCQDWKKHH	CC1Cc2c(c3c(cc2)C(O)c2c(cccc2O)C3=O)C(O)C1	CC1Cc2c(c3c(cc2)C(O)c2c(cccc2O)C3=O)C(O)C1	1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one	1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one;ACon1_001084;CHEBI:192588;NCGC00169692-01;BRD-A42197774-001-01-3;1,7,8-trihydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphen-12-one;NCGC00169692-02	310.120509	1.84333	both	nihnp	pluskal_nih_02P_A6_id
JMRJLJOBHHWYIV-UHFFFAOYSA-N	JMRJLJOBHHWYIV	CC(O)C(O)(C(=O)OCc1c(NC(=O)CCC(N)C(=O)O)ccc(O)c1)C(C)O	CC(O)C(O)(C(=O)OCc1c(NC(=O)CCC(N)C(=O)O)ccc(O)c1)C(C)O	2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid	2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid;NCGC00347525-02	414.16383	-1.839029999999997	both	nihnp	pluskal_nih_02P_A6_id
GPXPJKFETRLRAS-AHUKKWBBSA-N	GPXPJKFETRLRAS	CCC1OC2OC(C=CC=CC=Cc3c(C)c(OC)cc(=O)o3)C(O)C2(C)C1(C)O	CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O	Asteltoxin	Asteltoxin;79663-49-3;EV-Toxin;6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one;2H-Pyran-2-one,6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-ethylhexahydro-3,4-dihydroxy-3a,4-dimethylfuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl]-4-methoxy-5-methyl-;(+)-asteltoxin;2H-Pyran-2-one, 6-(6-(hexahydro-3,4-dihydroxy-3a,4-dimethyl-5-ethylfuro(2,3-b)furan-2-yl)-1,3,5-hexatrienyl)-4-methoxy-5-methyl-, (2R-(2-alpha(1E,3E,5E),3-alpha,3a-beta,4-beta,5-beta,6a-beta))-;CHEMBL3758613;CHEBI:175337;DTXSID101046614;6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrouro[2,3-b]uran-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one;NCGC00380401-01!6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one;NCGC00380401-01	418.199153	3.062380000000001	positive	nihnp	pluskal_nih_02P_A6_id
JOCZSYMETZMYCX-UHFFFAOYSA-N	JOCZSYMETZMYCX	CC(C)CCCCCCC1OCC2=C1C(=O)OC2	CC(C)CCCCCCC1OCC2=C1C(=O)OC2	CHEBI:183347	CHEBI:183347;3-(7-methyloctyl)-3,6-dihydro-1H-uro[3,4-c]uran-4-one;6-(7-methyloctyl)-1H,3H,4H,6H-furo[3,4-c]furan-1-one;NCGC00380404-01	252.172545	3.2352000000000016	missing	nihnp	pluskal_nih_02P_A6_id
WLQREUAHQSBKHB-UHFFFAOYSA-N	WLQREUAHQSBKHB	CC(=O)NC(CSC1=CC2=C(C(=O)c3c(C2=O)c(O)ccc3)C2(O)C(=O)C(O)C(C)(O)CC12O)C(=O)O	CC(=O)NC(CSC1=CC2=C(C(=O)c3c(C2=O)c(O)ccc3)C2(O)C(=O)C(O)C(C)(O)CC12O)C(=O)O	NCGC00380406-01!3-[(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-5-yl)sulfanyl]-2-acetamidopropanoic acid	NCGC00380406-01!3-[(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-5-yl)sulfanyl]-2-acetamidopropanoic acid;NCGC00380406-01	533.099182	-1.7371299999999996	negative	nihnp	pluskal_nih_02P_A6_id
MZJUGRMCXKZMOG-QMVDJANMSA-N	MZJUGRMCXKZMOG	COc1ccc(-c2coc3cc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c(OC)cc3c2=O)cc1	COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1	NCGC00380491-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one	NCGC00380491-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one;NCGC00380491-01	592.179206	-2.174979999999996	both	nihnp	pluskal_nih_02P_A6_id
TXZUPPVCNIMVHW-AJMZACEDSA-N	TXZUPPVCNIMVHW	COc1c(OC2OC(C)C(O)C(O)C2O)cc2oc(-c3ccc(O)cc3)c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(=O)c2c1O	COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;NCGC00380494-01	916.284853	-6.252199999999982	both	nihnp	pluskal_nih_02P_A6_id
DGYASNDHNSXGSL-UHFFFAOYSA-N	DGYASNDHNSXGSL	COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)(O)C2C)c1	COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)(O)C2C)c1	ACon1_001429	ACon1_001429;CHEBI:192669;NCGC00180516-01;BRD-A94046086-001-01-2;2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol;NCGC00180516-04!2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol;NCGC00180516-03	360.157288	1.3556399999999995	missing	nihnp	pluskal_nih_02P_A7_id
LJBQMFMENPSWTI-UHFFFAOYSA-N	LJBQMFMENPSWTI	CC1(O)Cc2c(CO1)c(=O)c1cc(O)c(O)cc1o2	CC1(O)Cc2c(CO1)c(=O)c1cc(O)c(O)cc1o2	Penialidin F	Penialidin F;NCGC00380407-01!3,7,8-trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one;NCGC00380407-01	264.063388	0.4226299999999999	both	nihnp	pluskal_nih_02P_A7_id
BSATYPPYQRYOBE-BSWSSELBSA-N	BSATYPPYQRYOBE	CCCC=CC=CCC(CC(=O)O)NC(C)=O	CCC/C=C/C=C/CC(CC(=O)O)NC(C)=O	(5E,7E)-3-acetamidoundeca-5,7-dienoic acid	(5E,7E)-3-acetamidoundeca-5,7-dienoic acid;NCGC00380408-01	239.152144	2.2684000000000006	both	nihnp	pluskal_nih_02P_A7_id
ZFXXVVRQQNCNDM-UHFFFAOYSA-N	ZFXXVVRQQNCNDM	Nc1ccccc1CCCCCCC(=O)O	Nc1ccccc1CCCCCCC(=O)O	7-(2-aminophenyl)heptanoic acid	7-(2-aminophenyl)heptanoic acid;CHEBI:190603;NCGC00380411-01	221.141579	2.41108	positive	nihnp	pluskal_nih_02P_A7_id
BYTQIIPUIDTMNL-UHFFFAOYSA-N	BYTQIIPUIDTMNL	COc1c(O)cc2C(=O)OC(C(C)O)c2c1O	COc1c(O)cc2C(=O)OC(C(C)O)c2c1O	4,6-dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1-one	4,6-dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1-one;NCGC00380412-01	240.063388	-0.7979500000000004	negative	nihnp	pluskal_nih_02P_A7_id
SEYOLRVULPTURM-IQXADPPTSA-N	SEYOLRVULPTURM	COc1c(O)ccc(-c2c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(=O)c3c(cc(O)c(OC)c3O)o2)c1	COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(cc(O)c(OC)c3O)o2)c1	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one;NCGC00380495-01	800.237508	-5.206709999999986	both	nihnp	pluskal_nih_02P_A7_id
UKLPMOHKLUPGON-JEXZMAAQSA-N	UKLPMOHKLUPGON	CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one	7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;NCGC00380496-01	902.269202	-6.825989999999983	both	nihnp	pluskal_nih_02P_A7_id
XLGJBANZFAQPOK-UHFFFAOYSA-N	XLGJBANZFAQPOK	CNc1ccccc1C(=O)OC1OC(C)C(O)C(O)C1O	CNc1ccccc1C(=O)OC1OC(C)C(O)C(O)C1O	(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate	(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate;CHEMBL4896495;ACon1_002183;CHEBI:194281;BRD-A67721890-001-01-9;3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL 2-(METHYLAMINO)BENZOATE;NCGC00179746-02	297.121237	-0.7227200000000003	positive	nihnp	pluskal_nih_02P_A8_id
RRGRXDIGPVAQIW-UHFFFAOYSA-N	RRGRXDIGPVAQIW	CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1O	CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1O	(2-hydroxy-3,6-diphenylcyclohexyl) acetate	(2-hydroxy-3,6-diphenylcyclohexyl) acetate;CHEBI:183793;2-HYDROXY-3,6-DIPHENYLCYCLOHEXYL ACETATE;NCGC00380099-02	310.156895	3.5309800000000027	positive	nihnp	pluskal_nih_02P_A8_id
KSCTYIDZHBDYMU-ACSLHRCBSA-N	KSCTYIDZHBDYMU	O=C(CCc1ccc(O)cc1)c1c(OC2OC(CO)C(O)C2O)cc(O)c(C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1O	O=C(CCc1ccc(O)cc1)c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc(O)c([C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1O	NCGC00380413-01	NCGC00380413-01	730.232029	-6.2379699999999865	missing	nihnp	pluskal_nih_02P_A8_id
AKJIPZYHXYQVJT-UHFFFAOYSA-N	AKJIPZYHXYQVJT	COc1cc2c(c(OC)c1)c(=O)cc(CCC(=O)O)o2	COc1cc2c(c(OC)c1)c(=O)cc(CCC(=O)O)o2	3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid	3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid;CHEBI:190667;3-(5,7-dimethoxy-4-oxo-4H-chromen-2-yl)propanoic acid;NCGC00380414-01	278.079038	1.31934	both	nihnp	pluskal_nih_02P_A8_id
YHJDRJVMBSUEDI-UHFFFAOYSA-N	YHJDRJVMBSUEDI	O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2	O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2	NCGC00380415-01!5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2,3-dihydrochromen-4-one	NCGC00380415-01!5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2,3-dihydrochromen-4-one;NCGC00380415-01	544.136947	0.08467	both	nihnp	pluskal_nih_02P_A8_id
LORTWVPBXJUYJM-UHFFFAOYSA-N	LORTWVPBXJUYJM	Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2	Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2	NCGC00380416-01!4,8-dihydroxy-3,7,8-trimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one	NCGC00380416-01!4,8-dihydroxy-3,7,8-trimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one;NCGC00380416-01	226.084124	1.05337	both	nihnp	pluskal_nih_02P_A8_id
TURHNAJJDDIVGC-UHFFFAOYSA-N	TURHNAJJDDIVGC	COc1cc(C(C)C(=O)c2c(O)cc(O)cc2)cc(OC)c1	COc1cc(C(C)C(=O)c2c(O)cc(O)cc2)cc(OC)c1	1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one	1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one;CHEBI:190537;NCGC00380417-01	302.115424	1.14234	negative	nihnp	pluskal_nih_02P_A8_id
AQHBWLVCMSRMAR-YSXRLTKPSA-N	AQHBWLVCMSRMAR	O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc3c(OCO3)c(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc3c(OCO3)c(O)c12	NCGC00380486-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-6-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one	NCGC00380486-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-6-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one;NCGC00380486-01	638.1483	-4.61779999999999	both	nihnp	pluskal_nih_02P_A8_id
ZVMGKOAHBAIHLO-SOFGYWHQSA-N	ZVMGKOAHBAIHLO	COc1c(O)ccc(C=CC(=O)NCCCCNC(C)=O)c1	COc1c(O)ccc(/C=C/C(=O)NCCCCNC(C)=O)c1	MEGxp0_000697	MEGxp0_000697;ACon1_002255;CHEBI:181964;NCGC00170014-01;(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide;(2E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENAMIDE;NCGC00170014-03	306.157957	0.4669699999999997	both	nihnp	pluskal_nih_02P_A9_id
DNDACVRMGDHDQY-QWRGUYRKSA-N	DNDACVRMGDHDQY	CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O	C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O	CHEBI:182676	CHEBI:182676;4-[2-[[(3S)-2,3-Dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-4-oxobutanoic acid;NCGC00347498-02!4-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-4-oxobutanoic acid;NCGC00347498-02	369.142367	-0.4095199999999998	both	nihnp	pluskal_nih_02P_A9_id
KQJGPGHQDDZVHJ-ZZXKWVIFSA-N	KQJGPGHQDDZVHJ	CCCC1OC(=O)C(O)CCC=CC(O)C1O	CCCC1OC(=O)C(O)CC/C=C/C(O)C1O	(5E)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one	(5E)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one;NCGC00380420-01	244.131074	0.1310000000000001	missing	nihnp	pluskal_nih_02P_A9_id
SFLVCICJLIKJKU-QKYBYQKWSA-N	SFLVCICJLIKJKU	COc1cc(C(=O)OCc2cc(O)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc(OC)c1O	COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O	(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 4-hydroxy-3,5-dimethoxybenzoate	(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 4-hydroxy-3,5-dimethoxybenzoate;NCGC00380421-01	482.142426	-2.7707699999999966	both	nihnp	pluskal_nih_02P_A9_id
UOUFYEQUUCSLPP-UHFFFAOYSA-N	UOUFYEQUUCSLPP	COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc2c1OCO2	COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc2c1OCO2	4-methoxy-6-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-1,3-benzodioxole	4-methoxy-6-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-1,3-benzodioxole;CHEBI:182043;NCGC00380422-01	340.167459	2.595040000000001	missing	nihnp	pluskal_nih_02P_A9_id
QIMCRYYCUHMHMQ-IQZDNPOKSA-N	QIMCRYYCUHMHMQ	CC(=O)Cc1c2c(=O)cc(CO)oc2cc(OC2OC(CO)C(O)C(O)C2O)c1	CC(=O)Cc1c2c(=O)cc(CO)oc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	NCGC00380423-01!2-(hydroxymethyl)-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	NCGC00380423-01!2-(hydroxymethyl)-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00380423-01	410.121297	-1.50486	both	nihnp	pluskal_nih_02P_A9_id
LWUQVHKGVXRUPD-UHFFFAOYSA-N	LWUQVHKGVXRUPD	COc1ccc(-c2c(OC)c(=O)c3c(OC)c4c(cc3o2)OCO4)cc1	COc1ccc(-c2c(OC)c(=O)c3c(OC)c4c(cc3o2)OCO4)cc1	7,9-dimethoxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one	7,9-dimethoxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one;7,9-Dimethoxy-6-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one, >=95% (LC/MS-UV);NCGC00380487-01	356.089603	0.9938999999999996	positive	nihnp	pluskal_nih_02P_A9_id
ASUIJWWJFVZGGG-UHFFFAOYSA-N	ASUIJWWJFVZGGG	C=CCc1cc(C(C)Cc2cc3c(cc2)OCO3)c(O)c(OC)c1	C=CCc1cc(C(C)Cc2cc3c(cc2)OCO3)c(O)c(OC)c1	NCGC00380488-01	NCGC00380488-01	326.151809	2.19043	missing	nihnp	pluskal_nih_02P_A9_id
DNDACVRMGDHDQY-UHFFFAOYSA-N	DNDACVRMGDHDQY	CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O	CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O	2-Hydroxy-2,2-di(1-hydroxyethyl)acetic acid 2-(4-hydroxy-4-oxobutanoylamino)benzyl ester	2-Hydroxy-2,2-di(1-hydroxyethyl)acetic acid 2-(4-hydroxy-4-oxobutanoylamino)benzyl ester;NCGC00347508-02!4-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]anilino]-4-oxobutanoic acid;NCGC00347508-02	369.142367	-0.4095199999999998	both	nihnp	pluskal_nih_02P_A10_id
LPIOEJKQFMDVFS-UHFFFAOYSA-N	LPIOEJKQFMDVFS	CC(O)CCCCCCCCCC(=O)Cc1cc(O)cc(O)c1	CC(O)CCCCCCCCCC(=O)Cc1cc(O)cc(O)c1	MEGxp0_000409	MEGxp0_000409;CHEBI:181819;1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-one;NCGC00380425-01!1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-one;NCGC00380425-01	322.214409	3.121570000000002	both	nihnp	pluskal_nih_02P_A10_id
VKRXLYDRMJTDGD-UHFFFAOYSA-N	VKRXLYDRMJTDGD	C=CC(C)(CC1CC(C)C(=O)O1)c1c(O)c2c(C)cccc2oc1=O	C=CC(C)(CC1CC(C)C(=O)O1)c1c(O)c2c(C)cccc2oc1=O	NCGC00380428-01!4-hydroxy-5-methyl-3-[2-methyl-1-(4-methyl-5-oxooxolan-2-yl)but-3-en-2-yl]chromen-2-one	NCGC00380428-01!4-hydroxy-5-methyl-3-[2-methyl-1-(4-methyl-5-oxooxolan-2-yl)but-3-en-2-yl]chromen-2-one;NCGC00380428-01	342.146724	3.492060000000002	negative	nihnp	pluskal_nih_02P_A10_id
UPZMVRPHQPHKKL-PWHKKFIBSA-N	UPZMVRPHQPHKKL	Cc1cc(=O)c2c(O)c(OS(=O)(=O)O)c(OC3OC(CO)C(OC(=O)C=Cc4ccc(O)cc4)C(OC(=O)C=Cc4ccc(O)cc4)C3O)cc2o1	Cc1cc(=O)c2c(O)c(OS(=O)(=O)O)c(OC3OC(CO)C(OC(=O)/C=C/c4ccc(O)cc4)C(OC(=O)/C=C/c4ccc(O)cc4)C3O)cc2o1	NCGC00380430-01	NCGC00380430-01	742.120371	0.1024100000000002	missing	nihnp	pluskal_nih_02P_A10_id
QKPKGDDHOGIEOO-UHFFFAOYSA-N	QKPKGDDHOGIEOO	O=C1CC(c2ccc(O)cc2)Oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=C1CC(c2ccc(O)cc2)Oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	Hemiphloin	Hemiphloin;71963-94-5;FT-0778278;NCGC00380476-01!5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one;NCGC00380476-01	434.121297	-1.9889700000000003	negative	nihnp	pluskal_nih_02P_A10_id
XVYHBBAKYWDFRE-UHFFFAOYSA-N	XVYHBBAKYWDFRE	O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	NCGC00380483-01!2-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-yl]-1,8,10-trihydroxy-6-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one	NCGC00380483-01!2-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-yl]-1,8,10-trihydroxy-6-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one;NCGC00380483-01	850.232029	-5.613949999999985	negative	nihnp	pluskal_nih_02P_A10_id
SFBXSVRVKLGYSH-VOTSOKGWSA-N	SFBXSVRVKLGYSH	COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(C=CC=O)c1	COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(/C=C/C=O)c1	NCGC00380489-01!(E)-3-[3-methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]prop-2-enal	NCGC00380489-01!(E)-3-[3-methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]prop-2-enal;NCGC00380489-01	386.172939	1.52163	positive	nihnp	pluskal_nih_02P_A10_id
PUDXYWKCEYLTMQ-AATRIKPKSA-N	PUDXYWKCEYLTMQ	COc1c(OC)cc(CC(C)Oc2c(OC)cc(C=CC=O)cc2)cc1	COc1c(OC)cc(CC(C)Oc2c(OC)cc(/C=C/C=O)cc2)cc1	NCGC00380490-01!(E)-3-[4-[1-(3,4-dimethoxyphenyl)propan-2-yloxy]-3-methoxyphenyl]prop-2-enal	NCGC00380490-01!(E)-3-[4-[1-(3,4-dimethoxyphenyl)propan-2-yloxy]-3-methoxyphenyl]prop-2-enal;NCGC00380490-01	356.162374	1.97544	missing	nihnp	pluskal_nih_02P_A10_id
KHWKLNXMSVVKCH-UHFFFAOYSA-N	KHWKLNXMSVVKCH	Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3	Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3	MEGxp0_000329	MEGxp0_000329;ACon0_000586;ACon1_000628;NCGC00168898-01;FT-0775405;BRD-A02896412-001-01-6;B0005-053486;4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one;NCGC00168898-03	438.152597	-0.857150000000001	both	nihnp	pluskal_nih_02P_A11_id
KKOLMSSIDZXPLS-YIWDLVGLSA-N	KKOLMSSIDZXPLS	CC1OC(OC2C(CO)OC(OC3C=C4CCC5C(CCC6(C)C(c7coc(=O)cc7)CCC56O)C4(C)CC3)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3C=C4CC[C@@H]5C(CC[C@]6(C)[C@@H](c7coc(=O)cc7)CC[C@]56O)[C@@]4(C)CC3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	MEGxp0_000695	MEGxp0_000695;ACon1_000839;NCGC00169308-01;BRD-A81975019-001-01-9;5-[(3S,8R,10R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;NCGC00169308-03	692.340792	1.683179999999998	negative	nihnp	pluskal_nih_02P_A11_id
DYFXVIVUWANJGN-UHFFFAOYSA-N	DYFXVIVUWANJGN	COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O	COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O	ACon1_002431	ACon1_002431;NCGC00169854-01;BRD-A67405285-001-01-2;NCGC00169854-03!4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid;NCGC00169854-03	498.116212	1.8347	both	nihnp	pluskal_nih_02P_A11_id
ZGGZBXFALFIMCG-UHFFFAOYSA-N	ZGGZBXFALFIMCG	COc1c(CCCc2c(OC)cc(O)cc2)ccc(O)c1	COc1c(CCCc2c(OC)cc(O)cc2)ccc(O)c1	MEGxp0_000598	MEGxp0_000598;NCGC00380431-01	288.136159	1.33124	missing	nihnp	pluskal_nih_02P_A11_id
UYKZGYUZJASKNB-UHFFFAOYSA-N	UYKZGYUZJASKNB	Oc1ccccc1-c1c(O)cc(O)c(-c2ccccc2)c1O	Oc1ccccc1-c1c(O)cc(O)c(-c2ccccc2)c1O	NCGC00380432-01!2-(2-hydroxyphenyl)-4-phenylbenzene-1,3,5-triol	NCGC00380432-01!2-(2-hydroxyphenyl)-4-phenylbenzene-1,3,5-triol;NCGC00380432-01	294.089209	1.2333199999999995	missing	nihnp	pluskal_nih_02P_A11_id
LNQWSCLHWGILCZ-UHFFFAOYSA-N	LNQWSCLHWGILCZ	Cc1cc(C(O)C(O)CO)co1	Cc1cc(C(O)C(O)CO)co1	1,2,3-propanetriol, 1-(5-methyl-3-furanyl)-	1,2,3-propanetriol, 1-(5-methyl-3-furanyl)-;33597-67-0;1-(5-Methyl-3-furanyl)-1,2,3-propanetriol;SCHEMBL10905964;DTXSID501272615;3-(5-Methyl-3-furanyl)propane-1,2,3-triol;NCGC00380435-01	172.073559	-0.1347999999999999	missing	nihnp	pluskal_nih_02P_A11_id
XSUATNGSAZMWRU-UHFFFAOYSA-N	XSUATNGSAZMWRU	O=c1cc(-c2cc(O)c(O)cc2)c2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)cc2o1	O=c1cc(-c2cc(O)c(O)cc2)c2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)cc2o1	MEGxp0_000945	MEGxp0_000945;4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-one;NCGC00380485-01	580.14282	-3.5393899999999983	both	nihnp	pluskal_nih_02P_A11_id
DTWGKAWUEOJXKI-UHFFFAOYSA-N	DTWGKAWUEOJXKI	COc1cc(-c2c(C)cc(C(=O)O)oc2=O)c(C(=O)O)c(O)c1	COc1cc(-c2c(C)cc(C(=O)O)oc2=O)c(C(=O)O)c(O)c1	alternarian acid	alternarian acid;91868-93-8;Alternarian-acid;3-(2-Carboxy-3-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-2H-pyran-6-carboxylic acid;SM5RXD78FE;2H-Pyran-6-carboxylic acid, 3-(2-carboxy-3-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-;5-(2-Carboxy-3-hydroxy-5-methoxy-phenyl)-4-methyl-6-oxo-pyran-2-carboxylic acid;UNII-SM5RXD78FE;MEGxm0_000135;CHEMBL1081907;SCHEMBL16224899;ACon0_001033;ACon1_000958;DTXSID30635940;NCGC00169191-02	320.053217	1.15674	both	nihnp	pluskal_nih_02P_A12_id
LKOCXGZSSYQSLN-UHFFFAOYSA-N	LKOCXGZSSYQSLN	CC(C)(O)C1=CCC23COC(C2)C(O)(C(=O)O)CCC13	CC(C)(O)C1=CCC23COC(C2)C(O)(C(=O)O)CCC13	MEGxm0_000328	MEGxm0_000328;ACon0_000423;ACon1_002256;CHEBI:182443;NCGC00170013-01;NCGC00170013-03;NCGC00170013-02!;BRD-A83978454-001-01-3;8-Hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid;NCGC00170013-02	282.146724	1.0883999999999998	missing	nihnp	pluskal_nih_02P_A12_id
LFRFNLMDZHTVHB-UHFFFAOYSA-N	LFRFNLMDZHTVHB	CCCC1=CC(=O)C(O)C1O	CCCC1=CC(=O)C(O)C1O	4,5-DIHYDROXY-3-PROPYLCYCLOPENT-2-EN-1-ONE	4,5-DIHYDROXY-3-PROPYLCYCLOPENT-2-EN-1-ONE;ACon1_001750;CHEBI:191033;BS-1574;NCGC00180180-01;BRD-A13533632-001-01-6;NCGC00180180-02	156.078644	0.0173999999999999	missing	nihnp	pluskal_nih_02P_A12_id
VLJAMZIVBOJAKI-UHFFFAOYSA-N	VLJAMZIVBOJAKI	COc1c2c(=O)c3c(cc(O)cc3)oc2cc(O)c1	COc1c2c(=O)c3c(cc(O)cc3)oc2cc(O)c1	NCGC00380439-01!3,6-dihydroxy-1-methoxyxanthen-9-one	NCGC00380439-01!3,6-dihydroxy-1-methoxyxanthen-9-one;NCGC00380439-01	258.052823	1.0218199999999995	both	nihnp	pluskal_nih_02P_A12_id
VWYFHPLNVVPMNO-XVNBXDOJSA-N	VWYFHPLNVVPMNO	COc1c(O)ccc(C2Oc3c(cc(C=CC(=O)NC(CCC(=O)O)C(=O)O)cc3OC)C2CO)c1	COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)cc3OC)C2CO)c1	CHEBI:139464	CHEBI:139464;NCGC00380440-01!2-[[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]pentanedioic acid;NCGC00380440-01	501.163496	0.0526300000000017	both	nihnp	pluskal_nih_02P_A12_id
YVMUBJPWZKUGBC-NUTNSJPXSA-N	YVMUBJPWZKUGBC	COc1c(CC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)c(OC)c2ccc(=O)oc2c1	COc1c(CC(O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2ccc(=O)oc2c1	6-[2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5,7-dimethoxychromen-2-one	6-[2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5,7-dimethoxychromen-2-one;NCGC00380450-01	470.178812	-1.1993599999999978	both	nihnp	pluskal_nih_02P_A12_id
FRZOQPPWSKEZAA-QBZXRRNTSA-N	FRZOQPPWSKEZAA	COc1c(OC)cc(C=CC(=O)OCC2OC(OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)C(O)C(O)C2O)cc1	COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1	[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate	[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;CHEBI:183998;NCGC00380480-01	666.267627	1.075229999999999	both	nihnp	pluskal_nih_02P_A12_id
HSMPDPBYAYSOBC-UHFFFAOYSA-N	HSMPDPBYAYSOBC	COc1c2occc2c(OC)c2c1oc(C)cc2=O	COc1c2occc2c(OC)c2c1oc(C)cc2=O	khellin	khellin;82-02-0;Visammin;Methafrone;Coronin;Amicardine;Viscardan;Amikellin;Ammipuran;Ammivisnagen;Benecardin;Corafurone;Gynokhellan;Medekellin;Ammivin;Kelourin;Khelloyd;Rykellin;Interkhellin;Ammispasmin;Interkellin;Kalangin;Kelicorin;Kelincor;Khelangin;Khellamine;Khellanals;Khellinorm;Visammimix;Visnagalin;Kelamin;Norkel;Kellosal;Khelfren;Khelisem;Lynamine;Mefurina;Simeskellina;Vasokellina;Visnagen;Amiptan;Chellin;Kelicor;Kellin;Kellina;Keloid;Eskel;Cardio-khellin;Ammi-khellin;Bi-Kellina;Benekardin;Khelline I;Chellina;Khelline;Ammicardine;4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one;Khellinum;Quelina;4,9-Dimethoxy-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one;5,8-Dimethoxy-2-methyl-6,7-furanochromone;Viscardin;4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)-1,2-chromene;5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl-;5,8-Dimethoxy-2-methyl-4',5'-furo-6,7-chromone;IT-033;CHEBI:6133;5,8-Dimethoxy-2-methyl-4',5'-furano-6,7-chromone;4,9-Dimethoxy-7-methyl-5-oxo-1,8-dioxabenz-(f)indene;4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)(1)benzopyran;NSC37744;NSC-25509;NSC-37744;5H-Furo(3,2-g)(1)benzopyran-5-one, 4,9-dimethoxy-7-methyl-;4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one;Chorafurone;Vismagen;Khell;MLS000028448;5G117T0TJZ;DTXSID9045267;4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one;NSC8519;5,7-furanochromone;CAS-82-02-0;NCGC00016327-01;SMR000058278;4,2-g][1]benzopyran;4,8-dioxabenz-[f]indene;4,2-g]-1,2-chromene;5,5'-furo-6,7-chromone;5,5'-furano-6,7-chromone;Chellina [Italian];4,2-g][1]benzopyran-5-one;DTXCID7025267;Khellin [INN:DCF];Khelline [INN-French];Khellinum [INN-Latin];Quelina [INN-Spanish];5H-Furo[3, 4,9-dimethoxy-7-methyl-;WLN: T C566 DO JV MOJ BO1 HO1 L1;SR-01000000072;EINECS 201-392-8;NSC 25509;NSC 37744;BRN 0263185;UNII-5G117T0TJZ;Gynokhellin;Intercellin;Hkelfren;AI3-52114;Prestwick_287;MFCD00005007;Spectrum_000079;Khellin, for microscopy;Opera_ID_372;4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]-[1]benzopyran-5-one;KHELLIN [INN];KHELLIN [MI];KHELLIN [MART.];Prestwick0_000091;Prestwick1_000091;Prestwick2_000091;Prestwick3_000091;Spectrum2_000593;Spectrum3_000654;Spectrum4_001557;Spectrum5_000154;KHELLIN [WHO-DD];bmse000751;SCHEMBL9655;Khellin, analytical standard;BSPBio_000042;BSPBio_002287;KBioGR_002054;KBioSS_000479;SPECTRUM210866;5-19-06-00320 (Beilstein Handbook Reference);MLS001076533;CHEMBL44746;DivK1c_000046;5,9-dimethoxy-2-methylfurano[3,2-g]chromen-4-one;SPBio_000466;SPBio_001981;BPBio1_000048;MEGxp0_000331;ACon0_000983;ACon1_000350;HMS500C08;HSMPDPBYAYSOBC-UHFFFAOYSA-;KBio1_000046;KBio2_000479;KBio2_003047;KBio2_005615;KBio3_001507;NINDS_000046;HMS1568C04;HMS1923M07;HMS2095C04;HMS2230B16;HMS3371C21;HMS3712C04;Pharmakon1600-00210866;ALBB-025052;HY-B1394;NSC-8519;NSC25509;Tox21_110374;BDBM50480260;CCG-36453;LMPK13110001;NSC755826;s5887;STL561007;AKOS002281934;Tox21_110374_1;NSC-755826;SDCCGMLS-0003040.P003;IDI1_000046;NCGC00016327-02;NCGC00016327-03;NCGC00016327-04;NCGC00016327-05;NCGC00016327-06;NCGC00016327-07;NCGC00016327-08;NCGC00016327-09;NCGC00016327-11;NCGC00023424-03;NCGC00023424-04;NCGC00169160-01;NCGC00169160-02;NCGC00169160-03;AS-35307;SBI-0051567.P002;CS-0013121;FT-0627578;K0039;C09010;K-3400;AB00052134_16;4,9-Dimethoxy-7-methyl-furo[3,2-g]chromen-5-one;Q2079998;SR-01000000072-3;SR-01000000072-4;SR-01000000072-5;SR-01000000072-6;BRD-K80353807-001-05-5;BRD-K80353807-001-06-3;BRD-K80353807-001-16-2;4,9-dimethoxy-7-methylpyrano[3,2-f][1]benzoxol-5-one;4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one #;NCGC00016327-13	260.068473	1.92834	positive	nihnp	pluskal_nih_02P_C2_id
FHHSEFRSDKWJKJ-UHFFFAOYSA-N	FHHSEFRSDKWJKJ	COc1c(O)c2c(cc1O)oc(-c1cc(O)c(O)cc1)cc2=O	COc1c(O)c2c(cc1O)oc(-c1cc(O)c(O)cc1)cc2=O	6-Methoxyluteolin	6-Methoxyluteolin;Nepetin;520-11-6;EUPAFOLIN;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one;Eurafolin;I3O7LF3GED;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-;CHEMBL172350;Flavone, 3',4',5,7-tetrahydroxy-6-methoxy-;NSC122416;NSC-122416;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy- (9CI);SMR000440634;UNII-I3O7LF3GED;Methoxyluteolin;Pedaltin;NSC 122416;MLS000728561;MLS000877025;SCHEMBL828390;MEGxp0_000458;ACon1_000516;BDBM23412;cid_5317284;DTXSID10199959;REGID_for_CID_5317284;GLXC-14455;HMS2218H11;HY-N2572;LMPK12111230;MFCD00017430;AKOS016009654;NCGC00163594-01;NCGC00163594-02;NCGC00169005-01;AC-35115;Flavone,4',5,7-tetrahydroxy-6-methoxy-;MS-24651;6-methoxy 5,7,3',4'-tetrahydroxyflavone;DB-052058;CS-0022909;FT-0632276;4-(4-Hydroxyphenyl)thiomorpholine1,1-dioxide;F17725;A828884;SR-01000777526;5,7,3',4'-TETRAHYDROXY-6-METHOXY FLAVONE;Q3347189;SR-01000777526-3;BRD-K05728858-001-01-7;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one;4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-1-benzopyran-4-one;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one #;2-[3,4-bis(oxidanyl)phenyl]-6-methoxy-5,7-bis(oxidanyl)chromen-4-one;NCGC00163594-03	316.058303	0.0703999999999998	both	nihnp	pluskal_nih_02P_C2_id
DVGGLGXQSFURLP-VWMSDXGPSA-N	DVGGLGXQSFURLP	O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	Tiliroside	"Tiliroside;20316-62-5;Tribuloside;Trans-Tiliroside;15M04TXR9M;CHEMBL266564;[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;CHEBI:80944;2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;22153-44-2;[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;UNII-15M04TXR9M;Potengriffioside A;RONACARE TILIROSIDE;TILIROSIDE [INCI];SCHEMBL23597;Tiliroside, analytical standard;MEGxp0_000169;DTXSID601021936;GLXC-13144;6''-O-trans-p-Coumaroylastragalin;Kaempferol-3-(p-coumaryl)glucoside;HY-N2443;BDBM50241244;MFCD00017454;AKOS015896718;NCGC00163634-01;ASTRAGALIN-6''-TRANS-P-COUMARATE;MS-30569;CS-0022668;""kaempferol 3-O-(6""""-O-p-coumaroyl)-glucoside"";C17140;A814433;Q-100248;KAEMPFEROL 3-O-(6''-O-P-COUMAROYL)GLUCOSIDE;Q23418844;kaempferol-3-beta-D-(6-O-trans-p-coumaroyl)glucopyranoside;Kaempferol-3-O-(6-O-trans-p-coumaroyl)-.beta.-glucopyranoside;kaempferol-3-O-beta-D-(6''-(E)-p-coumaroyl)-glucopyranoside;3-O-KAEMPFEROL 6-O-(TRANS-P-COUMAROYL)-.BETA.-D-GLUCOPYRANOSIDE;kaempferol 3-O-(6'''' ''''-O-E-p-coumaroyl)-beta-D-glucopyranoside;KAEMPFEROL 3-O-(6''-O-(E)-P-COUMAROYL)-.BETA.-D-GLUCOPYRANOSIDE;KAEMPFEROL 3-O-.BETA.-D-(6-O-TRANS-P-COUMAROYL)GLUCOPYRANOSIDE;KAEMPFEROL-3-O(-6-O-TRANS-P-COUMAROYL-.BETA.-GLUCOPYRANOSIDE;KAEMPFEROL 3-O-(6''-O-(TRANS-P-COUMAROYL))-.BETA.-D-GLUCOPYRANOSIDE;((2R,3S,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl (E)-3-(4-hydroxyphenyl)acrylate;(E)-((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate;(E)-((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate;2-PROPENOIC ACID, 3-(4-HYDROXYPHENYL)-, 6'-ESTER WITH 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, (E)-;4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-((6-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-;4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-.beta.-D-glucopyranosyl]oxy]-;5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4E-1-benzopyran-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside;NCGC00163634-02"	594.137341	-0.54991	both	nihnp	pluskal_nih_02P_C2_id
PUPKKEQDLNREIM-QNSQPKOQSA-N	PUPKKEQDLNREIM	CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O	Kaempferitrin	Kaempferitrin;Lespenefril;482-38-2;Lespedin;Lespenephryl;Kaempferol 3,7-dirhamnoside;lespenephril;Kaempferol 3,7-bisrhamnoside;Kaempferol-dirhamnoside;kaempferol-3,7-O-alpha-L-dirhamnoside;CHEMBL251766;VPV01U3R59;CHEBI:68883;3,7-Bis((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 3,7-bis((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-;BRN 0073958;UNII-VPV01U3R59;Karempferitrin;KAEMFERITRIN;LESPEDIN [WHO-DD];kaempferol-3,7-dirhamnoside;4-18-00-03292 (Beilstein Handbook Reference);5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one;SCHEMBL571402;MEGxp0_000567;ACon1_000073;Kaempferitrin, >=97% (NMR);DTXSID90197458;HY-N0628;BDBM50331856;MFCD01662671;s9112;AKOS032962036;CCG-270118;kaempferol-3,7-O-(alpha)-dirhamnoside;kaempferol 3,7-di-O-alpha-L-rhamnoside;NCGC00168820-01;AC-34729;AS-56461;KAEMPFEROL 3,7-DIRHAMNOSIDE [MI];kaempferol-3,7-bis-O-alpha-L-rhamnoside;XK161839;CS-0009620;C16981;Q6345965;BRD-K45884135-001-01-5;kaempferol-3-O-alpha-L-rhamnopyranoside-7-O-alpha-L-rhamnopyranoside;3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside;4H-1-BENZOPYRAN-4-ONE, 3,7-BIS((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-;5-Hydroxy-2-(4-hydroxyphenyl)-3,7-bis(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;NCGC00168820-02	578.163556	-2.4743899999999983	both	nihnp	pluskal_nih_02P_C2_id
YSINCDVRUMTOPK-UHFFFAOYSA-N	YSINCDVRUMTOPK	COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O)c1	COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O)c1	5-O-Methylgenistein	5-O-Methylgenistein;Isoprunetin;4569-98-6;5--O-Methylgenistein;Q2UG76ML8U;7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one;7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one;UNII-Q2UG76ML8U;4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-;7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one;4',7-Dihydroxy-5-methoxyisoflavone;5-methoxydaidzein;MLS000877004;MEGxp0_000246;SCHEMBL2146848;CHEMBL1479463;ACon1_000367;DTXSID00196598;HMS2270K04;LMPK12050338;Isoprunetin, >=95% (LC/MS-ELSD);NCGC00169144-01;SMR000440622;ISOFLAVONE, 4',7-DIHYDROXY-5-METHOXY-;Q4639636;BRD-K92298498-001-01-1;NCGC00169144-02	284.068473	1.5840199999999998	positive	nihnp	pluskal_nih_02P_C2_id
VJJZJBUCDWKPLC-UHFFFAOYSA-N	VJJZJBUCDWKPLC	COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O	COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O	Isokaempferide	Isokaempferide;1592-70-7;3-Methoxyapigenin;3-Methylkaempferol;4-Vinylbenzylchloride;3-O-Methylkaempferol;Kaempferol 3-methyl ether;kaempferol-3-O-methyl ether;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;5,7,4'-trihydroxy-3-methoxyflavone;CHEBI:1579;CHEMBL165064;4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-METHOXY-;3-Methylkempferol;MLS000877008;3-MK;MEGxp0_000171;SCHEMBL1628023;SCHEMBL4637442;ACon1_001687;cid_5280862;DTXSID90166609;HMS2271C11;BDBM50240899;LMPK12112688;AKOS032949069;Isokaempferide, >=90% (LC/MS-ELSD);SMR000440661;C05902;SR-01000780605;SR-01000780605-2;BRD-K52080570-001-01-2;Q27105473;5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3-methoxy-chromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-chromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-1-benzopyran-4-one;NCGC00180245-03	300.063388	0.8272099999999998	both	nihnp	pluskal_nih_02P_C2_id
FOHXFLPXBUAOJM-MGMURXEASA-N	FOHXFLPXBUAOJM	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	Myricetin 3-O-galactoside	"Myricetin 3-O-galactoside;15648-86-9;Myricetin 3-galactoside;Myricetin 3-O-beta-D-galactopyranoside;myricetin-3-galactoside;CHEBI:75815;5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;Myricetin3-O-galactoside;CHEMBL462244;MEGxp0_000183;SCHEMBL2290443;ACon1_001299;DTXSID30166087;myricetin-3-O-beta-D-galactoside;HY-N3220;AKOS032948879;MS-28930;""Myricetin 3-O-galactoside; Gmelinoside I"";CS-0023623;BRD-K34010557-001-01-9;Q27145564;Myricetin 3-O-beta-D-Galactopyranoside, >=85% (LC/MS-ELSD);5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-galactopyranoside;4H-1-Benzopyran-4-one, 3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-;5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one;NCGC00180655-02"	480.090391	-3.5163099999999985	both	nihnp	pluskal_nih_02P_C2_id
QHWOFMXDKFORMO-XVNBXDOJSA-N	QHWOFMXDKFORMO	O=C(C=CCCc1cc2c(cc1)OCO2)N1CCCCC1	O=C(/C=C/CCc1cc2c(cc1)OCO2)N1CCCCC1	Piperanine	Piperanine;Piperanin;23512-46-1;4,5-Dihydroxypiperine;(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one;Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl)-, (E)-;Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl]-, (E)-;Da,b-Dihydropiperine;NSC125180;b-Hydropiperylpiperidine;Dalpha,Beta-Dihydropiperine;MLS002473216;CHEMBL256218;MEGxp0_000204;SCHEMBL15159492;SCHEMBL23728300;ACon1_000146;Delata-Alpha,Beta-Dihydropiperine;CHEBI:167837;HMS2270O08;BDBM50415870;NSC-125180;Piperanine, >=95% (LC/MS-ELSD);NCGC00180838-01;65937-41-9;SMR001397304;BRD-K72444591-001-01-1;1-[5-(3,4-Methylenedioxyphenyl)-2-pentenoyl]piperidine;1-[5-(1,3-Benzodioxol-5-yl)-1-oxo-2-pentenyl]piperidine;5-(3,4-Methylenedioxyphenyl)-2-pentenoic acid piperidide;trans-5-(3,4-methylenedioxyphenyl)-2-pentenoic acid piperidide;(2E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one;(E)-5-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one;2-Penten-1-one, 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E)-;Piperidine, 1-[(2E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl]-;Piperidine, 1-[5-[3,4-(methylenedioxy)phenyl]-2-pentenoyl]-, (E)-;NCGC00180838-02	287.152144	1.93707	positive	nihnp	pluskal_nih_02P_C2_id
DUBCCGAQYVUYEU-ZUGPOPFOSA-N	DUBCCGAQYVUYEU	O=C(O)C1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	quercetin 3-O-glucuronide	quercetin 3-O-glucuronide;22688-79-5;Miquelianin;Quercituron;Querciturone;QUERCETIN GLUCURONIDE;QUERCETIN-3-O-GLUCURONIDE;Mikwelianin;quercetin 3-O-beta-D-glucuronide;Quercetin-3-glucosiduronic acid;quercetin-3-O-beta-D-glucuronopyranoside;Quercetin 3-glucuronide;RY36PD0CQ2;CHEMBL520546;CHEBI:66395;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid;(2S,3S,4S,5R,6S)-6-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid;Quercetin 3-O-|A-D-glucuronide;UNII-RY36PD0CQ2;Quercetin-3-O-beta-D-glucuronide;quercetin 3-O-beta-glucopyranoside;quercetin-3-O-glucoronoside;SCHEMBL578422;MEGxp0_000321;Quercetein-3-O-beta-glucuronide;ACon1_000029;HMDB29212;DTXSID70945358;cid_12004528;(2S,3S,4S,5R)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid;QUERCETIN .BETA.-GLUCURONIDE;BDBM50242280;MFCD09752939;Quercetin 3-O-.beta.-D-glucuronide;AKOS032946010;CS-6851;QUERCETIN 3-.BETA.-GLUCURONIDE;(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;AS-79366;beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl;HY-13930;QUERCETIN-3-.BETA.-D-GLUCURONIDE;QUERCETIN-3-O-.BETA.-D-GLUCURONIDE;Quercetin 3-glucuronide, analytical standard;F17687;Q-0100;Quercetin 3-glucuronideQuercetin 3-O-glucuronide;Quercetin 3-glucuronide, >=95% (LC/MS-ELSD);QUERCETIN 3-O-.BETA.-D-GLUCURONOPYRANOSIDE;Q6871627;Quercetin 3-glucuronide, primary pharmaceutical reference standard;(2S,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid;.beta.-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(.beta.-D-glucopyranuronosyloxy)-5,7-dihydroxy-;GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-3-YL, .BETA.-D-;NCGC00168861-02	478.074741	-2.6672	both	nihnp	pluskal_nih_02P_C3_id
UHIGZYLCYRQESL-VJWFJHQPSA-N	UHIGZYLCYRQESL	O=C(C=Cc1cc(O)c(O)cc1)OC1C(CO)OC(OCCc2cc(O)c(O)cc2)C(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2cc(O)c(O)cc2)O[C@@H]1CO	Calceolarioside A	Calceolarioside A;84744-28-5;Calceolarioside;[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;CHEMBL481635;MEGxp0_000507;ACon1_000369;CHEBI:177500;DTXSID001316527;BDBM50259819;NCGC00169142-01;XC180735;Calceolarioside A, >=95% (LC/MS-ELSD);[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-;beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-;NCGC00169142-02	478.147512	-1.8267599999999988	positive	nihnp	pluskal_nih_02P_C3_id
JPUKWEQWGBDDQB-DTGCRPNFSA-N	JPUKWEQWGBDDQB	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	Trifolin	Trifolin;Kaempferol-3-O-galactoside;23627-87-4;Trifolioside;Kaempferol 3-galactoside;Kaempferol 3-O-beta-D-galactoside;CHEMBL453290;CHEBI:31742;KAEMPFEROL 3-O-GALACTOSIDE;Kaempferol 3-O-|A-D-galactopyranoside;5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;7CKD5ET5SP;trifoliin;KAEMPFEROL 3-O-D-GALACTOSIDE;5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-((2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXYCHROMEN-4-ONE;SCHEMBL572365;MEGxp0_000499;ACon1_000322;DTXSID30946447;4H-1-Benzopyran-4-one, 3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-;GLXC-14095;Kaempferol-3-O-beta-D-galactoside;HY-N6605;BDBM50313764;kaempferol-3-o-beta-galactopyranoside;AKOS032962714;Kaempferol 3-O-beta-D-galactopyranoside;KAEMPFEROL 3-O-GALACTOPYRANOSIDE;KAEMPFEROL-3-O-D-GALACTOPYRANOSIDE;MS-28113;KAEMPFEROL 3-.BETA.-D-GALACTOSIDE;KAEMPFEROL 3-O-.BETA.-GALACTOSIDE;CS-0034340;KAEMPFEROL 3-.BETA.-D-GALACTOPYRANOSIDE;KAEMPFEROL 3-O-.BETA.-D-GALACTOPYRANOSIDE;Q7841515;3-O-b-D-Galactopyranosyloxy-4',5,7-trihydroxyflavone;BRD-K09085848-001-01-1;3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;4H-1-BENZOPYRAN-4-ONE, 3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;NCGC00169187-02	448.100561	-2.0026899999999994	both	nihnp	pluskal_nih_02P_C3_id
FOINLJRVEBYARJ-UHFFFAOYSA-N	FOINLJRVEBYARJ	CC(C)(O)C(O)COc1c2oc(=O)ccc2cc2c1occ2	CC(C)(O)C(O)COc1c2oc(=O)ccc2cc2c1occ2	31575-93-6	"31575-93-6;HERALENOL;(R)-Heraclenol;9-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one;139079-42-8;26091-76-9;7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-;komalin;NSC-306227;""Isosaxalin; Heraclenol"";9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one;CHEMBL454062;MEGxp0_000083;ACon1_001942;CHEBI:93899;HMS3344K11;BDBM50361380;NSC306227;AKOS032948363;NCGC00179981-01;FT-0776001;A875854;BRD-A77050075-001-01-8;Q27165654;9-(2,3-dihydroxy-3-methylbutoxy)-2H-furo[3,2-g]chromen-2-one;9-(2,3-dihydroxy-3-methylbutoxy)-7-furo[3,2-g][1]benzopyranone;9-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one;9-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one;7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-;NCGC00179981-03"	304.094688	1.63044	positive	nihnp	pluskal_nih_02P_C3_id
RTATXGUCZHCSNG-UHFFFAOYSA-N	RTATXGUCZHCSNG	CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	MLS000876823	MLS000876823;SMR000440564;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one;Kaempferol 3-robinobioside;cid_12313332;MEGxp0_000069;CHEMBL1419228;SCHEMBL10000318;ACon1_001454;CHEBI:139410;BDBM115128;HMS2269O10;HMS3345A17;FT-0697835;BRD-A07615476-001-01-8;B0005-458105;B0005-464700;2-(4-hydroxyphenyl)-3-[6-[[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromone;NCGC00180490-02	594.15847	-3.150889999999999	both	nihnp	pluskal_nih_02P_C3_id
URFCJEUYXNAHFI-UHFFFAOYSA-N	URFCJEUYXNAHFI	O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c12	O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c12	68745-38-0	"68745-38-0;5,7-Dihydroxyflavanone;5,7-dihydroxy-2-phenylchroman-4-one;(+/-)-pinocembrin;Pinocembrin (racemic);rac-Pinocembrin;5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;( inverted exclamation markA)-Pinocembrin;NSC279005;PONOCEMBRIN;(s)-pinocembrin;""(+/-)-5,7-Dihydroxyflavanone; NSC 43318"";NSC43318;DL-Pinocembrin;NSC-43318;NSC661207;()-Pinocembrin;PTP inhibitor, 4l;MLS000877016;CHEMBL70518;SCHEMBL291899;MEGxp0_000456;4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (-)-;4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)-;ACon1_000231;DTXSID80285959;BDBM243060;HMS2267H13;HMS3330B01;HY-N2540;MFCD00017482;AKOS015895182;DL-0108;NSC-661207;SB17302;5,7-Dihydroxy-2-phenyl-chroman-4-one;NCGC00180757-01;AC-35131;SMR000440642;( inverted exclamation markA)-PinocemBioin;""()-5,7-Dihydroxyflavanone; NSC 43318"";DB-055185;CS-0022812;FT-0630778;FT-0698458;A871991;Q748200;BRD-A84450718-001-01-4;5,7-Dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one #;4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-phenyl-, (-)-;4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)-;NCGC00180757-02"	256.073559	1.3076499999999998	negative	nihnp	pluskal_nih_02P_C3_id
IGWDEVSBEKYORK-UHFFFAOYSA-N	IGWDEVSBEKYORK	CC(C)=CCOc1c2ccc(=O)oc2cc2c1cco2	CC(C)=CCOc1c2ccc(=O)oc2cc2c1cco2	Isoimperatorin	Isoimperatorin;482-45-1;Iso-imperatorin;Iso Imperatorin;4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one;4-PRENYLOXYPSORALEN;4-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one;CHEMBL448060;CHEBI:66071;4-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one;0ZMV066080;7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-;7,4-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one;SMR000156243;Auraptin;Cnidin;7H-Furo[3,2-g][1]benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-;7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]-;UNII-0ZMV066080;Oprea1_630212;Oprea1_655950;MLS000574919;MLS001048978;MEGxp0_000090;SCHEMBL15090959;ACon1_000176;HSDB 8496;DTXSID60197460;HMS2268M21;Isoimperatorin, analytical standard;BCP10721;HY-N0286;BDBM50242377;MFCD00272155;s3904;STL564896;AKOS015895143;AC-8047;CCG-267156;CS-5801;NCGC00180809-01;BS-17328;DB-050314;FT-0656369;A14550;C16976;A871937;Q-100533;Q1552561;BRD-K40367461-001-01-0;4-(3-methylbut-2-enyloxy)-7H-furo[3,2-g]chromen-7-one;4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #;4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one;7H-Furo[3,2-g][1]benzopyran-7-one,4-[(3-methyl-2-butenyl)oxy]-;4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one;NCGC00180809-02	270.089209	3.4648400000000024	negative	nihnp	pluskal_nih_02P_C3_id
NVYWCFHFPXGDKS-CWKIFMPXSA-N	NVYWCFHFPXGDKS	COc1c(O)ccc(-c2c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)c(=O)c3c(cc(O)c(OC)c3O)o2)c1	COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(=O)c3c(cc(O)c(OC)c3O)o2)c1	3-O-[b-D-Apiofuranosyl-(1-2)-[b-D-glucopyranosyl-(	3-O-[b-D-Apiofuranosyl-(1-2)-[b-D-glucopyranosyl-(;3-(2-O-D-Apio-beta-D-furanosyl-6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-4',5,7-trihydroxy-3',6-dimethoxyflavone;NCGC00385314-01!3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one;Spinacetin 3-O-beta-D-glucopyranosyl(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside;NCGC00385314-01	802.216773	-6.621209999999985	both	nihnp	pluskal_nih_02P_C3_id
LUKBXSAWLPMMSZ-OWOJBTEDSA-N	LUKBXSAWLPMMSZ	Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1	Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1	resveratrol	resveratrol;501-36-0;trans-resveratrol;3,4',5-Trihydroxystilbene;(E)-5-(4-Hydroxystyryl)benzene-1,3-diol;3,5,4'-Trihydroxystilbene;(E)-resveratrol;Resvida;3,4',5-Stilbenetriol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3,4',5-Trihydroxy-trans-stilbene;SRT-501;SRT501;SRT 501;3,5,4'-Trihydroxy-trans-stilbene;(E)-5-(p-Hydroxystyryl)resorcinol;Cuspidatin;Resveratol;Biofort;5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol;trans-3,4',5-trihydroxystilbene;Resveratrol p 5;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol;Resveratrol(e)-form;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;CHEBI:45713;Melinjo resveratrol 20;C14H12O3;Srt 501m;1,3-Benzenediol, 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]-;CHEMBL165;NSC-327430;(E)-5-[2-(4-hydroxyphenyl)ethenyl]-1,3-benzendiol;5-((1E)-2-(4-Hydroxyphenyl)ethenyl)-1,3-benzenediol;MLS000069735;1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)ethenyl)-, (E)-;DTXSID4031980;Ca 1201;trans-3,4',5 - trihydroxystilbene;BIA 6-512;BIA-6-512;NSC327430;Q369O8926L;SMR000058206;133294-37-8;DTXCID2011980;MFCD00133799;STL;3,4',5-trihydroxy-stilbene;SR-01000000163;trans-1,2-(3,4',5-Trihydroxydiphenyl)ethylene;NSC 327430;CHEBI:27881;CCRIS 8952;UNII-Q369O8926L;HSDB 7571;3fts;4jaz;4qer;Resveratrol, E-;Resveratrol,(S);KUC104385N;Stilbene, 2f;TaxusChinensisiRehd;NCGC00015894-02;CAS-501-36-0;Prestwick_619;Resveratrol, trans-;KSC-10-164;RM-1812;Opera_ID_586;RESVERATROL [MI];Prestwick2_000508;Prestwick3_000508;Spectrum5_000552;RESVERATROL [HSDB];RESVERATROL [INCI];R 5010;RESVERATROL [VANDF];1,3-Benzenediol, 5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]-;RESVERATROL [MART.];Lopac0_001111;REGID_for_CID_6240;SCHEMBL19425;BSPBio_000435;BSPBio_001114;BSPBio_003461;RESVERATROL [WHO-DD];MLS001055357;MLS001076538;MLS001424228;MLS002207121;MLS002222231;SPECTRUM1502223;CU-01000001503-3;BPBio1_000479;cid_445154;GTPL8741;SGCUT00007;Resveratrol, analytical standard;REGID_for_CID_445154;BDBM23926;Resveratrol, >=99% (HPLC);AMY5760;2l98;BCPP000091;HMS1362H15;HMS1569F17;HMS1792H15;HMS1921N04;HMS1990H15;HMS2052I09;HMS2096F17;HMS2232A18;HMS3263O04;HMS3403H15;HMS3412O14;HMS3649A20;HMS3676O14;TRANS-RESVERATROL [USP-RS];ACT09778;BCP01416;to_000079;Tox21_110257;Tox21_201374;Tox21_303376;Tox21_501111;AC-727;BBL028252;CCG-38874;HB4055;LMPK13090005;s1396;STL146386;AKOS005720936;Tox21_110257_1;CS-1050;DB02709;KS-5047;LP01111;NC00349;SDCCGMLS-0002998.P003;SDCCGSBI-0051080.P003;IDI1_002152;NCGC00017352-05;NCGC00017352-06;NCGC00017352-07;NCGC00017352-08;NCGC00017352-09;NCGC00017352-10;NCGC00017352-11;NCGC00017352-12;NCGC00017352-13;NCGC00017352-14;NCGC00017352-15;NCGC00017352-16;NCGC00017352-17;NCGC00017352-18;NCGC00017352-19;NCGC00017352-24;NCGC00017352-31;NCGC00017352-39;NCGC00024003-00;NCGC00024003-04;NCGC00024003-05;NCGC00024003-06;NCGC00024003-07;NCGC00024003-08;NCGC00024003-09;NCGC00024003-10;NCGC00024003-11;NCGC00024003-12;NCGC00024003-13;NCGC00024003-14;NCGC00257465-01;NCGC00258925-01;NCGC00261796-01;AS-12413;HY-16561;EU-0101111;R0071;Resveratrol, Vetec(TM) reagent grade, 98%;SW196786-4;trans [2,5,4'-trihydroxydiphenyl] ethylene;C03582;N88795;5-[2-(4-hydroxyphenyl)vinyl]-1,3-benzenediol;AB00052942-29;AB00052942_31;trans-Resveratrol 100 microg/mL in Acetonitrile;A827984;Q407329;5-[(E)-2-(4-Hydroxyphenyl)vinyl]-1,3-benzoldiol;SR-01000000163-3;SR-01000000163-4;SR-01000000163-9;5-[(E)-2-(4-Hydroxyphenyl)ethenyl]benzol-1,3-diol;5-[(E)-2-(4-Hydroxyphenyl)vinyl]-1,3-benzenediol;5[(E)-2-(4-Hydroxyphenyl)-vinyl]benzene 1,3-diol;BRD-K25591257-001-01-2;BRD-K80738081-001-06-2;BRD-K80738081-001-07-0;BRD-K80738081-001-09-6;BRD-K80738081-001-10-4;BRD-K80738081-001-23-7;SR-01000000163-10;SR-01000000163-11;SR-01000000163-16;(E)-1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethene;(E)1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethene;5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3,benzenediol;Resveratrol, certified reference material, TraceCERT(R);1,3-Benzenediol, 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-;Resveratrol, European Pharmacopoeia (EP) Reference Standard;5-((E)-2-(4-HYDROXYPHENYL)-ETHENYL) BENZENE-1,3 DIOL;533C1DA0-4104-42B5-9D32-9265F40857E4;trans-Resveratrol, United States Pharmacopeia (USP) Reference Standard;3,4',5-Trihydroxy-trans-stilbene 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]-1,3-benzenediol;(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol;31100-06-8	228.078644	1.4771499999999995	missing	nihnp	pluskal_nih_02P_C4_id
OLOOJGVNMBJLLR-UHFFFAOYSA-N	OLOOJGVNMBJLLR	CC(C)=CCOc1c2oc(=O)ccc2cc2c1occ2	CC(C)=CCOc1c2oc(=O)ccc2cc2c1occ2	IMPERATORIN	"IMPERATORIN;482-44-0;Ammidin;Marmelosin;Pentosalen;8-Isoamylenoxypsoralen;8-Isopentenyloxypsoralene;Marmelide;NSC 402949;9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one;7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-butenyl)oxy]-;9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one;NSC-402949;CHEBI:5885;CHEMBL453805;DTXSID8048737;9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one;9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one;9-((3-Methyl-2-butenyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one;MFCD00016881;9-(3-Methylbut-2-enyloxy)furo[3,2-g]chromen-7-one;K713N25C78;9-(3-Methylbut-2-enyloxy)-7H-furo(3,2-g)chromen-7-one;NCGC00095209-01;9-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one;7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-;DTXCID5028663;9-(3-methylbut-2-enyloxy)-7H-furo[3,2-g]chromen-7-one;9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one;CAS-482-44-0;Pentosalen [BAN];CCRIS 4346;HSDB 3497;EINECS 207-581-1;AI3-61725;7H-Furo[3,2-g][1]benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-;UNII-K713N25C78;Pentasalen, BAN;Imperatorin,(S);8-Prenyloxypsoralen;9-[(3-METHYL-2-BUTEN-1-YL)OXY]-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE;Spectrum_000755;SpecPlus_000755;IMPERATORIN [MI];Spectrum2_000376;Spectrum3_000145;Spectrum4_001422;Spectrum5_000244;PENTOSALEN [HSDB];[3,2-g]chromen-7-one;6-Hydroxy-7-(3-methyl-2-butenyloxy)-5-benzofuranacrylic acid omega-lactone;5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, delta-lactone;MARMELOSIN [USP-RS];PENTOSALEN [WHO-DD];Oprea1_407817;SCHEMBL50437;BSPBio_001850;KBioGR_001864;KBioSS_001235;SPECTRUM102076;MLS000574838;DivK1c_006851;SPBio_000531;Marmelosin, analytical standard;MEGxp0_000089;ACon1_001117;KBio1_001795;KBio2_001235;KBio2_003803;KBio2_006371;KBio3_001050;HMS1922N22;HMS2218G08;HMS3261C08;HMS3354E04;HMS3885G06;BCP28280;HY-N0285;8-(3-Methyl-2-butenyloxy)psoralen;Tox21_113179;Tox21_500413;BDBM50308719;CCG-38649;NSC402949;s3809;9-(3-methylbut-2-enyloxy)-7H-furo;AKOS000277029;Tox21_113179_1;AC-8046;CS-5800;Imperatorin, >=98% (HPLC), powder;LP00413;SDCCGMLS-0066373.P001;SDCCGSBI-0052715.P002;NCGC00095209-02;NCGC00095209-03;NCGC00095209-04;NCGC00095209-05;NCGC00095209-06;NCGC00095209-12;NCGC00169661-01;NCGC00169661-02;NCGC00261098-01;AS-71539;SMR000156241;DB-050234;WLN: T C566 DO LVOTJ BO2UY1&1;FT-0603414;I0904;7H-Furo[3, 9-[(3-methyl-2-butenyl)oxy]-;A14565;C09269;A827504;SR-01000721772;Q-100532;Q1649534;SR-01000721772-2;9-(3-Methyl-2-butenyloxy)-7-oxofuro[3,2-g]chromene;9-(3-Methyl-but-2-enyloxy)-furo[3,2-g]chromen-7-one;Imperatorin, European Pharmacopoeia (EP) Reference Standard;""9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one;Imperatorin"";9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #;9-[(3-methylbut-2-en-1-yl)oxy]-2H-furo[3,2-g]chromen-2-one;9-[(3-Methylbut-2-enyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one;(9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one);7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-buten-1-yl)oxy]-;9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI;5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, .delta.-lactone;6-HYDROXY-7-(3-METHYL-2-BUTENYLOXY)-5-BENZOFURANACRYLIC ACID .GAMMA.-LACTONE;NCGC00095209-08"	270.089209	3.4648400000000024	both	nihnp	pluskal_nih_02P_C4_id
IKGXIBQEEMLURG-NVPNHPEKSA-N	IKGXIBQEEMLURG	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	RUTIN	"RUTIN;153-18-4;rutoside;Quercetin 3-rutinoside;Birutan;Phytomelin;Myrticolorin;Eldrin;Globulariacitrin;Ilixanthin;Osyritrin;Paliuroside;Tanrutin;Rutin trihydrate;Sophorin;Bioflavonoid;Globularicitrin;Rutabion;Venoruton;3-Rutinosyl quercetin;Violaquercitrin;Yunxianggan;3-Rhamnoglucosylquercetin;Rutine;Rutozyd;Melin;Quercetin 3-O-rutinoside;Rutinic acid;Birutan Forte;Quercetin-3-rutinoside;Oxyritin;Rutinum;Rutosido;Rutosidum;Rutinion acid;Quercitin 3-rutinoside;Novarrutina;Violaquercetrin;Birutin;Quercetin rhamnoglucosine;Vitamin P;Quercetin-3beta-rutinoside;Quercetin 3-rhamnoglucoside;Quercetol 3-rhamnoglucoside;C.I. 75730;Rutosid;Rutoside [INN];3,3',4',5,7-Pentahydroxyflavone-3-rutinoside;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Quercetin 3-O-beta-D-rutinoside;5G06TVY3R7;CHEMBL226335;DTXSID3022326;CHEBI:28527;Rutoside (INN);3-[[6-O-(6-Deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one;3-Rhamnoglucoside of 3,3',4',5,7-pentahydroxyflavone;NCGC00160628-01;NSC-9220;quercetin-3-O-rutinoside;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE;4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;RUT;DTXCID802326;Rutoside (rutin);2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one;3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one;CAS-153-18-4;SMR000112560;Rutin [JAN:NF];Rutosidum [INN-Latin];Rutosido [INN-Spanish];USAF CF-5;UNII-5G06TVY3R7;Neoisorutin;CCRIS 7564;Rutinoside, quercetin-3, beta-;hydroxyethylrutoside;Rutin (Rutoside);Venoruton (TN);2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-mannopyranoside;NSC 9220;EINECS 205-814-1;MFCD00006830;Rutin,(S);BRN 0075455;3,3',4',5,7-Pentahydroxyflavone 3-rutinoside;AI3-19098;RUTIN [VANDF];RUTIN [INCI];207671-50-9;RUTIN [DSC];RUTIN [USP-RS];RUTIN [MI];Rutoside [INN:JAN:NF];RUTOSIDE [WHO-DD];beta-Quercetin-3-rutinoside;BIDD:PXR0020;SCHEMBL23243;4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;5-18-05-00519 (Beilstein Handbook Reference);MLS000759398;MLS001424098;BIDD:ER0377;DivK1c_000644;MEGxp0_000068;Rutin from Sophora japonica L.;ACon1_000075;cid_5280805;HMS502A06;KBio1_000644;RUTIN (95%);NINDS_000644;3,3',4',5,7-PENTAHYDROXYFLAVONE-3-RHAMNOGLUCOSIDE;HMS2051B06;3'4'5,7-tetOH-Flavone-3-rut;Flavone, 3,3',4',5,7-pentahydroxy-, 3-(O-rhamnosylglucoside);HY-N0148;Quercetin 3-O-beta-delta-rutinoside;Tox21_111945;Tox21_202602;BDBM50217942;Glucopyranoside, quercetin-3 6-O-alpha-L-rhamnopyranosyl-, beta-D;Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside);s2350;3,3',4',5,5',7-Hexahydroxyflavone (6-O-alpha-L-rhamnosyl-beta-D-glucoside);AKOS015895432;Glucopyranoside, quercetin-3 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-;Quercetin, 3-(6-0-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside);Tox21_111945_1;CCG-100999;CS-5573;DB01698;DS-9708;NC00249;IDI1_000644;Rutinoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl;NCGC00160628-02;NCGC00160628-03;NCGC00260150-01;4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;methyltetrahydro-2H-pyran-2-yloxy)methyl);2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3;R0035;C05625;D08499;AB00374708-09;tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;A809400;EN300-18388402;Q407857;SR-01000759399;Q-201691;SR-01000759399-5;A8241DA0-6EC6-48BA-BD10-3F7BD61D42CE;BRD-K20482099-001-01-1;BRD-K20482099-001-11-0;3,3,4,5,7-PENTAHYDROXYFLAVONE-3-RHAMNOGLUCOSIDE;3-RHAMNOGLUCOSIDE OF 5,7,3',4'-TETRAHYDROXYFLAVONOL;quercetin 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside];QUERCETIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE;RUTIN (QUERCETIN-3-O-RUTINOSIDE) (CONSTITUENT OF GINKGO) [DSC];""2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Rutin"";2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-CHROMEN-4-ONE-3-YL 6-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOSIDE;4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]-oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;NCGC00160628-06"	610.153385	-3.907699999999999	both	nihnp	pluskal_nih_02P_C4_id
ZROGCCBNZBKLEL-MPRHSVQHSA-N	ZROGCCBNZBKLEL	CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Astilbin	"Astilbin;29838-67-3;Isoastilbin;Taxifolin 3-O-rhamnoside;Neoisoastilbin;CHEBI:38200;(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one;54081-48-0;(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one;Taxifolin 3-rhamnoside;Dihydroquercitrin;Dihydroquercetin 3-rhamnoside;CHEMBL486017;MEGxp0_000363;ACon1_000616;dihydroquercetin-3-O-alpha-LRhap;DTXSID501019948;AMY22307;HY-N0509;MFCD20274680;s3932;AKOS025402308;AC-8008;CCG-269236;NCGC00168909-01;(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one;BS-16813;CS-0009049;C17449;Astilbin from Engelhardtia roxburghiana, >=98%;Dihydroquercetin 3-O-.alpha.-L-rhamnopyranoside;Q-100379;Q4810880;(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside;(2R,3R)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one;""(2R,3S)-3-[(6-Deoxy--L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one; (2R,3S)-Astilbin"";(2R-trans)-3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-;4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R-trans)-;4H-1-Benzopyran-4-one, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-;4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-;NCGC00168909-02"	450.116212	-2.38337	both	nihnp	pluskal_nih_02P_C4_id
NMGVHLDIHNFGQB-OTCPXFHUSA-N	NMGVHLDIHNFGQB	COc1cc(O)c2c(=O)c(OC3OC(COC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)C(O)C(O)C3O)c(-c3cc(O)c(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(-c3cc(O)c(O)cc3)oc2c1	Xanthorhamnin	Xanthorhamnin;75183-90-3;E9P3Y54GDF;NSC-19804;UNII-E9P3Y54GDF;3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one;4H-1-Benzopyran-4-one, 3-((o-6-deoxy-alpha-L-mannopyranosyl-(1->3)-o-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-galactopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-;Xanthorhamnin B;NSC19804;MEGxp0_000215;ACon1_002043;DTXSID50417705;CHEBI:183328;NCGC00179887-01;1324-63-6;Q8043085;4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->6)-beta-D-galactopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-;NCGC00179887-02	770.226944	-4.752899999999988	positive	nihnp	pluskal_nih_02P_C4_id
NYSZJNUIVUBQMM-BQYQJAHWSA-N	NYSZJNUIVUBQMM	COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1	COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1	Cardamonin	"Cardamonin;19309-14-9;18956-16-6;CARDAMOMIN;Alpinetin chalcone;Dihydroxymethoxychalcone;(E)-Cardamonin;2',4'-dihydroxy-6'-methoxychalcone;(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one;2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-;1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one;H8KP1OJ8JX;(E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one;CHEMBL378104;(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one;(E)-1-(2,4-Dihydroxy-6-methoxy-phenyl)-3-phenyl-propenone;(E)-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one;""Cardamomin; Alpinetin chalcone"";UNII-H8KP1OJ8JX;Cardamoni;(E)-Cardamoni;""(E)-Cardamomin; (E)-Alpinetin chalcone"";Cardamonin ,(S);2'4'-Dihydroxy-6'-methoxy-chalcone;PHYTO-DKK1;""Cardamomin;Alpinetin chalcone"";MLS000876992;SCHEMBL449220;MEGxp0_000534;Cardamonin, >=98% (HPLC);ACon1_000221;CHEBI:125601;CHEBI:186253;DTXSID201029726;HMS2271N04;2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-;HY-N0279;BDBM50185446;LMPK12120245;MFCD00238554;s3867;AKOS015896716;DIHYDROXYMETHOXYCHALCONE [INCI];CCG-208127;DB14122;NCGC00180767-01;AC-34864;DS-15713;SMR000440601;CS-0008777;A813330;J-012229;Q-100234;Q5038242;BRD-K61559475-001-01-0;Z2315575709;1-(2\',4\'-Dihydroxy-6\'-methoxy-phenyl)-3-phenyl-propenone;(2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one;NCGC00180767-02!(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one;NCGC00180767-02"	270.089209	1.5058499999999997	both	nihnp	pluskal_nih_02P_C4_id
DAGFXZAYWUIGPC-LMSSTIIKSA-N	DAGFXZAYWUIGPC	O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2)C1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O	O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O	NCGC00385318-01!8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	NCGC00385318-01!8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;NCGC00385318-01	556.100561	0.7274399999999996	both	nihnp	pluskal_nih_02P_C4_id
IQPNAANSBPBGFQ-UHFFFAOYSA-N	IQPNAANSBPBGFQ	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	luteolin	luteolin;491-70-3;Digitoflavone;Luteolol;3',4',5,7-Tetrahydroxyflavone;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one;Flacitran;Luteoline;Salifazide;Weld Lake;Yama kariyasu;Cyanidenon 1470;Bismite;5,7,3',4'-Tetrahydroxyflavone;2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;C.I. Natural Yellow 2;Daphneflavonol;Flavopurpol;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone;Cyanidenon-1470;BRN 0292084;MFCD00017309;KUX1ZNC9J2;CHEMBL151;FLAVONE, 3',4',5,7-TETRAHYDROXY-;CHEBI:15864;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-chromenone;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one;1318-21-4;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one;SMR000326896;7-Tetrahydroxyflavone;CCRIS 3790;SR-01000779333;EINECS 207-741-0;UNII-KUX1ZNC9J2;Argemexitin;Lutl;C.I. 75590;4dew;4dgn;4hkn;Luteolin,(S);LU2;Prestwick_122;LUTEOLIN [INCI];LUTEOLIN [MI];Prestwick0_000870;Prestwick1_000870;Prestwick2_000870;Prestwick3_000870;LUTEOLIN [WHO-DD];BIDD:PXR0059;Lopac0_000660;Oprea1_849964;SCHEMBL20426;BSPBio_000919;Luteolin, analytical standard;MLS000697655;MLS000860038;MLS002154043;MLS006011917;BIDD:ER0122;SPBio_002840;BDBM7459;BPBio1_001011;GTPL5215;MEGxp0_000143;DTXSID4074988;ACon1_000223;cid_5280445;HMS1570N21;HMS2097N21;HMS2220C06;HMS3356L02;HMS3561N09;HMS3649N21;HMS3656A05;HMS3714N21;Luteolin, >=99.0% (TLC);BCP03511;HY-N0162;TNP00073;Luteolin, >=98% (TLC), powder;BBL027837;LMPK12110006;s2320;STK801923;AKOS002140588;AC-1125;BCP9000865;CCG-208309;CS-4611;DB15584;KS-5202;Luteolin 100 microg/mL in Acetonitrile;SMP2_000042;NCGC00016467-01;NCGC00016467-02;NCGC00016467-03;NCGC00016467-04;NCGC00016467-05;NCGC00016467-06;NCGC00016467-07;NCGC00016467-08;NCGC00016467-21;NCGC00142375-01;NCGC00142375-02;NCGC00142375-03;NCGC00179375-01;NCGC00179375-02;CAS-491-70-3;SY030155;BCP0726000198;FT-0600053;SW196433-3;T2682;C01514;L 9283;S00110;EN300-1659559;A827664;Luteolin, primary pharmaceutical reference standard;Q415011;Q-100551;SR-01000779333-4;SR-01000779333-5;SR-01000779333-7;BRD-K05236810-001-05-9;23A002A4-B47B-46CD-848C-65042EACF3FF;NCGC00142375-01,NCGC00142375-02;Z1741977179;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-benzopyrone-4-one;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one #;4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;NCGC00016467-11	286.047738	0.5242099999999998	both	nihnp	pluskal_nih_02P_C5_id
FFWOKTFYGVYKIR-UHFFFAOYSA-N	FFWOKTFYGVYKIR	COc1cc2c(C(=O)c3c(cc(C)cc3O)C2=O)c(O)c1	COc1cc2c(C(=O)c3c(cc(C)cc3O)C2=O)c(O)c1	Physcion	"Physcion;521-61-9;Physcione;Parietin;Rheochrysidin;Emodin 3-methyl ether;1,8-Dihydroxy-3-methoxy-6-methylanthraquinone;1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione;Emodin-3-methyl ether;NSC 251670;1,8-Dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione;Emodin monomethyl ether;Parienin;Rheochrysidin (Physcione);1,8-Dihydroxy-3-methyl-6-methoxyanthraquinone;""Parietin;Rheochrysidin"";NSC251670;1,8-Dihydroxy-3-methyl-6-methoxy-9,10-anthraquinone;CHEMBL42624;ANTHRAQUINONE, 1,8-DIHYDROXY-3-METHOXY-6-METHYL-;H6PT94IV61;NSC-251670;1,8-dihydroxy-3-methoxy-6-methyl-anthracene-9,10-dione;9,10-Anthracenedione, 1,8-dihydroxy-3-methoxy-6-methyl-;Methoxyemodin;CCRIS 4399;EINECS 208-315-7;BRN 1915778;fischione;UNII-H6PT94IV61;Physcion,(S);Physcion-[d3];MFCD00017374;PHYSCIONE-;Spectrum_001782;9,10-dione;SpecPlus_000471;6-O-METHYLEMODIN;Spectrum2_000503;Spectrum3_001829;Spectrum4_000909;Spectrum5_001742;Rheochrysidin - Physcione;1,8-Dihydroxy-3-methoxy-6-methyl-anthraquinone;BSPBio_003477;KBioGR_001378;KBioSS_002265;Physcion, analytical standard;DivK1c_006567;SCHEMBL486155;SPECTRUM1504070;SPBio_000425;MEGxm0_000018;CHEBI:38167;KBio1_001511;KBio2_002264;KBio2_004832;KBio2_007400;KBio3_002981;DTXSID20200101;HMS3656I15;HMS3874M13;Physcion, >=98.0% (TLC);EX-A6797;HY-N0108;EMODIN 3-METHYL ETHER [MI];BDBM50005886;CCG-38713;s2395;AKOS015905689;CHRYSOPHANIC ACID, 6-METHOXY-;AC-7979;KS-5385;SDCCGMLS-0066772.P001;NCGC00096075-01;NCGC00096075-02;NCGC00096075-03;9, 1,8-dihydroxy-3-methoxy-6-methyl-;AS-15488;NCI60_002011;CS-0007795;FT-0657510;SW219324-1;1,8-dihydroxy-3-methoxy-6-methylanthracene-;1,8-dihydroxy-6-methoxy-3-methylanthraquinone;Anthraquinone,8-dihydroxy-3-methoxy-6-methyl-;C17045;A828949;SR-05000002537;Q-100587;Q1668551;SR-05000002537-1;8,9-dihydroxy-3-methyl-6-methoxy-1,10-anthraquinone;8,9-dihydroxy-6-methyl-3-methoxy-1,10-anthraquinone;BRD-K67772619-001-03-6;1,8-Dihydroxy-3-methoxy-6-methylanthra-9,10-quinone #;7-methoxy-2-methyl-4,5-dihydroxyanthracene-9,10-dione;1,8-Dihydroxy-3-methoxy-6-methylanthraquinone, Emodin-3-methyl ether;NCGC00096075-04"	284.068473	0.5294399999999999	missing	nihnp	pluskal_nih_02P_C5_id
HXTFHSYLYXVTHC-TUURGLJWSA-N	HXTFHSYLYXVTHC	CC1OC(OCC2OC(Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	108815-81-2	108815-81-2;5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one;5-Hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one;CHEMBL507672;MEGxp0_001026;SCHEMBL20437864;ACon1_000787;ACon1_002405;HY-N0804A;NCGC00169359-01;NCGC00169359-02;CS-0140186;BRD-A99395149-001-01-3;BRD-A99395149-001-02-1;7-(6-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyloxy)-4',5-dihydroxyflavanone;5-Hydroxy-2-(4-hydroxy-phenyl)-7-[3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy]-1-benzopyran-4-one;5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one;NCGC00169359-03!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one;NCGC00169359-04	580.179206	-3.1242599999999974	both	nihnp	pluskal_nih_02P_C5_id
WHICJDPSYBJDEN-NQXQTLPHSA-N	WHICJDPSYBJDEN	CC(C)(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2	CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2	NCGC00385154-02!4-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one	NCGC00385154-02!4-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one;NCGC00385154-02	598.18977	-2.080459999999996	both	nihnp	pluskal_nih_02P_C5_id
VCJBNRNRYLKSGX-NUTNSJPXSA-N	VCJBNRNRYLKSGX	CC(C)(OC1OC(CO)C(O)C(O)C1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2	CHEBI:181616	CHEBI:181616;4-[2-Hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one;4-[2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]uro[3,2-g]chromen-7-one;NCGC00385319-01!4-[2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one;NCGC00385319-01	466.147512	-0.545359999999999	both	nihnp	pluskal_nih_02P_C5_id
ARGKVCXINMKCAZ-UZRWAPQLSA-N	ARGKVCXINMKCAZ	COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1	COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1	Neohesperidin	Neohesperidin;13241-33-3;Hesperetin-7-neohesperidoside;Hesperetin 7-O-neohesperidoside;OA5C88H3L0;(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one;CHEBI:59016;NSC 31048;(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one;(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside;NSC-31048;Neohesperidin, >=90%;(2S)-NEOHESPERIDIN;NEOHESPERIDIN [INCI];UNII-OA5C88H3L0;SCHEMBL121675;NEOHESPERIDIN [USP-RS];CHEMBL506398;FEMA NO. 4799;DTXSID60927668;Neohesperidin, analytical standard;HY-N0101;EINECS 236-216-9;MFCD16661259;AKOS015899387;CS-6413;BRN 0074945;SMP1_000209;AS-75238;XH161790;C09806;5-18-05-00219 (Beilstein Handbook Reference);Q18609455;8-HYDROXYQUINOLINE-2-CARBOXALDEHYDE8-QUINOLYLHYDRAZONE;Neohesperidin, United States Pharmacopeia (USP) Reference Standard;(s)-a-d-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl);(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 2,3-dihydro-7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-;4H-1-BENZOPYRAN-4-ONE, 7-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, (2S)-;4H-1-BENZOPYRAN-4-ONE, 7-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, (S)-;4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-;4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-;FLAVANONE, 3',5,7-TRIHYDROXY-4'-METHOXY-, 7-(2-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE);NCGC00385327-01	610.18977	-3.578069999999993	both	nihnp	pluskal_nih_02P_C5_id
PICDNGANOHNCPT-BQYQJAHWSA-N	PICDNGANOHNCPT	COc1cc(C=Cc2ccccc2)c(C(=O)O)c(O)c1	COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1	4-O-Methylpinosylvic acid	4-O-Methylpinosylvic acid;3-Hydroxy-5-methoxystilbene-2-carboxylic acid;SCHEMBL2222203;CHEMBL3596974;CHEBI:174558;DTXSID601312547;2-Hydroxy-4-methoxy-6-styrylbenzoic acid;2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid;NCGC00385330-01!2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid;149697-30-3;NCGC00385330-01	270.089209	2.18045	negative	nihnp	pluskal_nih_02P_C5_id
VOCGSQHKPZSIKB-FQEVSTJZSA-N	VOCGSQHKPZSIKB	COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2	COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2	Bavachinin	Bavachinin;19879-30-2;Bavachinin A;7-O-Methylbavachin;VL3EV483SZ;(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one;MFCD06858307;(S)-2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-one;4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)-;4'-Hydroxy-7-methoxy-6-(3-methyl-2-butenyl)flavanone;BRN 3629340;UNII-VL3EV483SZ;Flavanone, 4'-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-;5-18-04-00132 (Beilstein Handbook Reference);SCHEMBL4220751;CHEMBL1551302;CHEBI:184255;EX-A3649;HY-N0234;BDBM50084040;s3878;AKOS032962310;Bavachinin, >=95% (LC/MS-ELSD);CCG-208380;CS-3751;4'-Hydroxy-7-methoxy-6-prenylflavanone;NCGC00163517-01;(2S)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-7-METHOXY-6-(3-METHYL-2-BUTEN-1-YL)-4H-1-BENZOPYRAN-4-ONE;AC-31454;BS-15784;SR-05000002282;SR-05000002282-2;Z2037316850;4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-butenyl)-, (S)-;NCGC00163517-02	338.151809	3.0646400000000016	both	nihnp	pluskal_nih_02P_C6_id
MXEIKUWMKSYEII-XRHWURSXSA-N	MXEIKUWMKSYEII	O=C1CC(c2ccc(O)cc2)Oc2c(C3C(=O)c4c(O)cc(O)cc4OC3c3ccc(O)cc3)c(O)cc(O)c12	O=C1C[C@H](c2ccc(O)cc2)Oc2c([C@@H]3C(=O)c4c(O)cc(O)cc4O[C@H]3c3ccc(O)cc3)c(O)cc(O)c12	MEGxp0_001231	MEGxp0_001231;ACon1_001071;NCGC00169705-01;BRD-K18592211-001-01-4;(2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;2,2',3,3'-Tetrahydro-2beta,2'beta-bis(4-hydroxyphenyl)-5,5',7,7'-tetrahydroxy-3alpha,8'-bi[4H-1-benzopyran]-4,4'-dione;NCGC00169705-02	542.121297	0.7540699999999996	both	nihnp	pluskal_nih_02P_C6_id
CXQWRCVTCMQVQX-LSDHHAIUSA-N	CXQWRCVTCMQVQX	O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2)C1O	O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O	TAXIFOLIN	"TAXIFOLIN;(+)-Taxifolin;480-18-2;dihydroquercetin;Distylin;Taxifoliol;(2R,3R)-Dihydroquercetin;24198-97-8;(+)-Dihydroquercetin;Lavitol;(+/-)-Taxifolin;TAXIFOLIN-(+);17654-26-1;Diquertin;Lariksin;2,3-Dihydroquercetin;Flamena D;(2R,3R)-3,3',4',5,7-Pentahydroxyflavanone;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one;taxifolin (dihydroquercetin);3,5,7,3',4'-Pentahydroxyflavanone;(2R,3R)-(+)-Taxifolin;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-;(+/-)-dihydroquercetin;Taxifolin, (+/-)-;EAS93SC1VS;Dihydroquercetin, (+/-)-;(2R-trans)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone;Flavanone, 3,3',4',5,7-pentahydroxy-;(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE;CHEBI:17948;(+)-(2R,3R)-dihydroquercetin;9SOB9E3987;(?)-Taxifolin;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one;rel-(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-trans)-;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, trans-(+/-)-;DQH;SMR000466389;trans-Dihydroquercetin;(+)-trans-Taxifolin;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-;(+/-)-Taxifolin hydrate;UNII-9SOB9E3987;CCRIS 9292;""(+)-Dihydroquercetin; (+)-Taxifolin"";Taxifolin (Tax);()-Taxifolin;EINECS 207-543-4;MFCD00006845;FLAMENA;(+)-trans Taxifolin;BRN 0093548;(2R,3R)-Taxifolin;UNII-EAS93SC1VS;(+/-)-trans Taxifolin;SCHEMBL39786;5-18-05-00451 (Beilstein Handbook Reference);MLS000759539;MLS001066341;MLS001074712;MLS001424044;MLS002153142;BIDD:ER0483;Taxifolin, analytical standard;Flavone, 2,3-dihydro-3,3',4',5,7-pentahydroxy-;DIHYDROQUERCETIN [INCI];MEGxp0_000741;DTXSID8022450;ACon1_000239;DIHYDROQUERCETIN [WHO-DD];BDBM212435;DTXSID301017215;HMS2051M22;HMS2234L14;HY-N0136;AC-935;s2366;AKOS015965399;CCG-100909;CS-3365;DB02224;KS-1312;NC00159;NCGC00016024-08;NCGC00180750-01;20254-28-8;AS-17723;DIHYDROQUERCETIN, (+)-(2R,3R)-;SW197539-2;T3666;C01617;(2R,3R)-3,5,7,3',4'-Pentahydroxyflavanone;Q412191;SR-01000759385;Flavanone, 3,3',4',5,7-pentahydroxy-, (R,R)-;J-011205;SR-01000759385-6;Taxifolin, primary pharmaceutical reference standard;F40AB773-26FA-4112-A46D-DC970AF64BC1;Flavanone, 3,3',4',5,7-pentahydroxy-, (2R)-trans-;Flavanone, 3,3',4',5,7-pentahydroxy-, trans-(+)-;(+)-TAXIFOLIN (CONSTITUENT OF MARITIME PINE) [DSC];(+)-TAXIFOLIN (CONSTITUENT OF MILK THISTLE) [DSC];Flavanone, 3,3',4',5,7-pentahydroxy-, (2R,3R)-(+)-;2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one, (2R-trans)-;4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-,(2R,3R)-rel-;NCGC00180750-02"	304.058303	-1.2351700000000003	negative	nihnp	pluskal_nih_02P_C6_id
BMLZFLQMBMYVHG-UHFFFAOYSA-N	BMLZFLQMBMYVHG	COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2	COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2	Phellopterin	Phellopterin;2543-94-4;4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one;M7UP6XJ2AA;MLS000574895;CHEBI:80887;NSC-152469;SMR000156210;Phelloptorin;Phelloterin;7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-9-((3-methyl-2-butenyl)oxy)-;7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-9-[(3-methyl-2-butenyl)oxy]-;NSC 152469;PHELLOPTERIN(P);UNII-M7UP6XJ2AA;cid_98608;4-Methoxy-9-prenyloxypsoralen;CHEMBL452751;SCHEMBL2468854;BDBM81058;DTXSID30180086;HMS2203M11;HMS3356N05;HY-N2110;NSC152469;AKOS024465013;NCGC00247535-01;MS-24326;CS-0018631;FT-0698105;C17047;Q3742334;B2703-464838;4-methoxy-9-(3-methylbut-2-enoxy)-7-furo[3,2-g][1]benzopyranone;4-Methoxy-9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #;4-Methoxy-9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one;7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-9-[(3-methyl-2-buten-1-yl)oxy]-;NCGC00247535-02	300.099774	3.0110300000000016	positive	nihnp	pluskal_nih_02P_C6_id
CJBZJZGULKATPY-UHFFFAOYSA-N	CJBZJZGULKATPY	COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C	COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C	Cratoxyarborenone E	Cratoxyarborenone E;CHEBI:65675;1,3,7-Trihydroxy-6-methoxy-4,5-diisoprenylxanthone;1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one;CHEMBL462716;SCHEMBL16352041;DTXSID10904227;1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-enyl)xanthen-9-one;Q27134158;1,3,7-Trihydroxy-6-methoxy-4,5-bis-(3-methyl-but-2-enyl)-xanthen-9-one;9H-xanthen-9-one, 1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methyl-2-butenyl)-;410095-66-8;NCGC00347602-02	410.172939	3.1729900000000013	both	nihnp	pluskal_nih_02P_C6_id
APAWOEBSLLGWDF-IEBWSBKVSA-N	APAWOEBSLLGWDF	COc1cc2c(cc1)C(=O)C1(O)c3cc(OC)c(OC)cc3OCC1O2	COc1cc2c(cc1)C(=O)[C@@]1(O)c3cc(OC)c(OC)cc3OC[C@H]1O2	cis-12a-Hydroxymunduserone	cis-12a-Hydroxymunduserone;CHEMBL4210348;DTXSID501114609;(6aR,12aR)-12a-hydroxy-2,3,9-trimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one;(6aR,12aR)-6a,12a-Dihydro-12a-hydroxy-2,3,9-trimethoxy[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one;66280-24-8;NCGC00385336-01!(6aR,12aR)-12a-hydroxy-2,3,9-trimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one;NCGC00385336-01	358.105253	-0.4851700000000003	missing	nihnp	pluskal_nih_02P_C6_id
MGYBYJXAXUBTQF-FOBVWLSUSA-N	MGYBYJXAXUBTQF	CC1OC(OCC2OC(Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	20633-84-5	20633-84-5;Scolimoside;Skolimoside;7-Rutinosylluteolin;Luteolin 7-rutinoside;MLS002473221;LDM9NL7QUS;Luteolin 7-O-rutinoside;luteolin-7-O-beta-rutinoside;SMR001397309;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one;UNII-LDM9NL7QUS;Luteolin-7-o-beta-D-rutinoside;CHEMBL1714943;SCHEMBL23870123;BDBM94850;cid_10461109;DTXSID201313731;HMS2205K19;EX-A6772;HY-N6647;LUTEOLIN-7-O-.BETA.-D-RUTINOSIDE;MS-30557;CS-0066966;Luteolin 7-rutinoside, >=95% (LC/MS-ELSD);SR-01000870981;SR-01000870981-2;Luteolin 7-o-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside;LUTEOLIN 7-O-.ALPHA.-L-RHAMNOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSIDE;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one;2-[3,4-bis(oxidanyl)phenyl]-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one;4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-;4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-;NCGC00385337-01	594.15847	-3.150889999999998	both	nihnp	pluskal_nih_02P_C6_id
HMUJXQRRKBLVOO-AWEZNQCLSA-N	HMUJXQRRKBLVOO	COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1	Isosakuranetin	Isosakuranetin;480-43-3;4'-Methylnaringenin;Isosakutanetin;naringenin 4'-methyl ether;(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;U02X7TF8UA;CHEMBL470266;CHEBI:27552;(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone;Citrifoliol;(S)-5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one;MFCD00017313;4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (2S)-;UNII-U02X7TF8UA;4'-methoxy-5,7-dihydroxyflavanone;EINECS 207-551-8;naringenin 4''-methyl ether;SCHEMBL676015;MEGxp0_001686;ACon1_000171;GTPL10299;DTXSID60963980;(2S)-naringenin 4'-methyl ether;GLXC-14373;4'-Methoxy-5,7-dihydroxyflavonone;HY-N2131;5,7-dihydroxy-4''-methoxyflavanone;BDBM50325673;LMPK12140355;s9438;(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one;AKOS032948348;CCG-208396;NCGC00163576-01;NCGC00163576-02;AC-34925;MS-24084;(2S)-5,7-Dihydroxy-4'-methoxyflavanone;CS-0018682;A17101;C05334;A871979;SR-05000002273;Q3459109;SR-05000002273-2;BRD-K19341706-001-01-7;(S)-2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one;(2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one;(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (S)-;NCGC00163576-03	286.084124	0.8538399999999999	negative	nihnp	pluskal_nih_02P_C7_id
OQWKEEOHDMUXEO-BQYQJAHWSA-N	OQWKEEOHDMUXEO	CCCCCC=CC(=O)CCc1cc(OC)c(O)cc1	CCCCC/C=C/C(=O)CCc1cc(OC)c(O)cc1	6-Shogaol	"6-Shogaol;Shogaol;555-66-8;enexasogaol;(6)-Shogaol;[6]-Shogaol;23513-13-5;Trans-6-Shogaol;(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one;Shogaol (6-Shogaol);1-(4-Hydroxy-3-methoxyphenyl)-4-decen-3-one;1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one;CHEBI:10138;4-DECEN-3-ONE, 1-(4-HYDROXY-3-METHOXYPHENYL)-;83DNB5FIRF;CHEMBL25948;6-Shogaol (constituent of ginger) [DSC];(E)-1-(4-Hydroxy-3- methoxyphenyl)dec-4-en-3-one;NSC-752389;4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (E);(4E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one;CCRIS 2038;""[6]-Shogaol;6-Shogaol"";UNII-83DNB5FIRF;""trans-6-Shogaol;(E)-[6]-Shogaol"";MFCD01736094;ENEXASOGAOL [INN];SCHEMBL49054;GTPL9773;MEGxp0_001217;Shogaol, >=90% (HPLC);ACon1_001190;4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)-;[6]-Shogaol, analytical standard;DTXSID301336611;BDBM50237536;BDBM50240419;NSC752389;AKOS015888385;CCG-267210;CS-6175;NSC 752389;NCGC00169591-01;AC-34334;AS-55975;HY-14616;H1771;S9043;A14648;4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl);Q-100639;Q2746448;W-206831;BRD-K23331196-001-01-9;(E)-1-(4-Hydroxy-3-methoxy-phenyl)-dec-4-en-3-one;[(E)-1-(4-hydroxy-3-methoxyphenyl)-dec-4-en-3-one];1-(4-Hydroxy-3-methoxyphenyl)-4-dodecen-3-one, 9CI;NCGC00169591-02"	276.172545	3.059470000000002	missing	nihnp	pluskal_nih_02P_C7_id
XFTFIFNAWKMLKL-WUXMJOGZSA-N	XFTFIFNAWKMLKL	CC(=CCc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C	C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C	Deacetylchloronectrin	Deacetylchloronectrin;BS-1072;NCGC00347584-02!5-chloro-2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde;NCGC00347584-02	422.186002	3.6643700000000026	negative	nihnp	pluskal_nih_02P_C7_id
PAIASCMUTMHGHU-UHFFFAOYSA-N	PAIASCMUTMHGHU	COc1cc(C2c3cc4c(OCO4)c(OC4OC(CO)C(O)C(O)C4O)c3CC3COC(=O)C32)cc(OC)c1OC	COc1cc(C2c3cc4c(OCO4)c(OC4OC(CO)C(O)C(O)C4O)c3CC3COC(=O)C32)cc(OC)c1OC	4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one	4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(-)-beta-Peltatin-5-o-beta-D-glucopyranoside;11024-59-2;CHEBI:181373;ZINC05849284;4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzouro[6,5-][1,3]benzodioxol-8-one;NCGC00385338-01	576.184291	-2.841589999999991	both	nihnp	pluskal_nih_02P_C7_id
ZBHUUXLHDOUMKM-REZTVBANSA-N	ZBHUUXLHDOUMKM	CC(C)=CCCC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3)c2=O)c1	CC(C)=CCC/C(C)=C/Cc1c(O)ccc(-c2coc3c(ccc(O)c3)c2=O)c1	Corylifol A	Corylifol A;775351-88-7;Corylinin;3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one;CHEMBL4207318;SCHEMBL23028385;DTXSID401345950;BCP18858;HY-N0897;3'-Geranyl-4',7-dihydroxyisoflavone;AKOS032948982;CS-3753;AC-34049;MS-26509;NCGC00385342-01	390.183109	5.218320000000007	both	nihnp	pluskal_nih_02P_C7_id
TUUBGLDJKKCMRH-NNNVMGKSSA-N	TUUBGLDJKKCMRH	COc1ccc(-c2coc3c(ccc(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)c3)c2=O)cc1	COc1ccc(-c2coc3c(ccc(OC4OC(CO)C(O)C(O)C4O[C@H]4OC[C@](O)(CO)[C@H]4O)c3)c2=O)cc1	7-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one	7-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one;NCGC00385348-01	562.168641	-1.721169999999998	both	nihnp	pluskal_nih_02P_C7_id
NSRJSISNDPOJOP-BBRMVZONSA-N	NSRJSISNDPOJOP	COc1cc2c(cc1)C1COc3c(ccc(O)c3)C1O2	COc1cc2c(cc1)[C@@H]1COc3c(ccc(O)c3)[C@@H]1O2	Medicarpin	"Medicarpin;32383-76-9;(-)-Medicarpin;Demethylhomopterocarpin;Medicarpin, (-)-;l-3-Hydroxy-9-methoxypterocarpan;(l)-De-o-methylhomopterocarpan;(-)-3-Hydroxy-9-methoxypterocarpan;(-) Medicarpin;CHEBI:100;(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol;NSC350085;NSC 350085;(-)-Demethylhomopterocarpin;3-Hydroxy-9-methoxypterocarpan;6TX086I6IG;CHEMBL238845;NSC-350085;6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-;UNII-6TX086I6IG;6H-Benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-;(1R,10R)-14-methoxy-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-2,4,6,11,13,15-hexaen-5-ol;""NSC 350085; l-3-Hydroxy-9-methoxypterocarpan"";MEDICARPIN [MI];(6aR,11aR)-medicarpin;SCHEMBL72476;MLS000697611;MEGxp0_001319;ACon1_001568;(4-Ethoxyphenyl)-oxo-acetonitrile;DTXSID301026587;HMS2270J20;HY-N3308;6a,11a-Dihydro-9-methoxy-6H-benzofuro(3,2-c)(1)benzopyran-3-ol;BDBM50535253;LMPK12070028;MFCD00161527;3-Hydroxy-9-methoxypterocarpan, (-);AKOS032948389;6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR-cis)-;NCGC00180373-01;MS-23819;NCI60_003118;SMR000470945;CS-0023866;6H-Benzofuro[3, 6a,11a-dihydro-9-methoxy-, cis-;BRD-K20359375-001-01-6;Q56036865;6H-Benzofuro[3, 6a,11a-dihydro-9-methoxy-, (6aR-cis)-;(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-3-ol;9-Methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol, cis-;(6AR,11AR)-6A,11A-DIHYDRO-9-METHOXY-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-3-OL;6H-Benzofuro[3, 2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR-cis)-;6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-(-)-;6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-,(6aR,11aR)-;6H-Benzofuro[3,2-c][1]benzopyran-3-ol,6a,11a-dihydro-9-methoxy-,(6ar,11ar)-rel-;NCGC00180373-02"	270.089209	1.05144	missing	nihnp	pluskal_nih_02P_C8_id
RDKDIPDDUFMMMT-UHFFFAOYSA-N	RDKDIPDDUFMMMT	COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2	COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2	Lusianthridin	Lusianthridin;87530-30-1;7-methoxy-9,10-dihydrophenanthrene-2,5-diol;CHEBI:28678;4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene;CHEMBL254187;SCHEMBL4743850;DTXSID50331917;BDBM246496;HY-121418;CS-0081991;D85190;Q27103833;2,5-Dihydroxy-7-methoxy-9,10-dihydrophenanthrene (14);NCGC00385352-01	242.094294	0.9953299999999998	positive	nihnp	pluskal_nih_02P_C8_id
IDRSJGHHZXBATQ-ZFORQUDYSA-N	IDRSJGHHZXBATQ	O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Chrysin-7-O-glucuronide	Chrysin-7-O-glucuronide;35775-49-6;Chrysin-7-O-|A-D-glucoronide;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid;Chrysin 7-O-beta-D-glucopyranuronoside;SCHEMBL21695684;CHEBI:181485;DTXSID801345726;HY-N2376;MFCD28009138;AKOS030530348;MS-27637;CS-0022556;(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid;NCGC00385353-01	430.089997	-0.3967699999999997	both	nihnp	pluskal_nih_02P_C8_id
PVFGJHYLIHMCQD-UHFFFAOYSA-N	PVFGJHYLIHMCQD	O=c1cc(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2	O=c1cc(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2	7,3',4'-Trihydroxyflavone	"7,3',4'-Trihydroxyflavone;2150-11-0;2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one;3',4',7-Trihydroxyflavone;2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one;CHEMBL301624;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-;Flavone, 7,3',4'-trihydroxy-;T 414;104666-14-0;3 inverted exclamation marka,4 inverted exclamation marka,7-Trihydroxyflavone;""Flavone, 3',4',7-trihydroxy- (6CI,7CI,8CI); 2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one; 3',4',7-Trihydroxyflavone; 3',4',7-Trihydroxylflavone; 5-Deoxyluteolin; 7,3',4'-Trihydroxyflavone"";BRN 0253031;4hlf;2-(3,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one;2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one;3',4',7-Trihydroxyflavon;SCHEMBL34405;7, 3',4'-Trihydroxyflavone;3'',4'',7-trihydroxyflavon;7,3'',4''-Trihydroxyflavone;DTXSID30175836;HY-N2736;BDBM50077325;LMPK12110042;MFCD00017434;AKOS016009456;3',4',7- TRIHYDROXY FLAVONE;BS-49064;DB-045596;CS-0023236;FT-0634068;D81760;2-(3,4-dihydroxyphenyl)-7-hydroxy-chromen-4-one;5-18-04-00590 (Beilstein Handbook Reference);Q-100553;Q23055239;15Z;NCGC00385354-01"	270.052823	1.2810199999999994	both	nihnp	pluskal_nih_02P_C8_id
WRQPROLXESIJKE-UHFFFAOYSA-N	WRQPROLXESIJKE	O=C1c2c(cccc2O)C(O)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	O=C1c2c(cccc2O)C(O)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	10-Hydroxyaloin	10-Hydroxyaloin;NCGC00385447-01!1,8,10-trihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one;NCGC00385447-01	434.121297	-2.9855699999999983	negative	nihnp	pluskal_nih_02P_C8_id
QZUDEXAHKXCIDG-NUUDRHLNSA-N	QZUDEXAHKXCIDG	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1Cc2c(O1)c(O)c1oc(=O)ccc1c2	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2c(O1)c(O)c1oc(=O)ccc1c2	Leptophylloside	Leptophylloside;ISORUTARIN;53846-51-8;2-[(2r)-9-hydroxy-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl |A-d-glucopyranoside;MEGxp0_001086;DTXSID50968621;CHEBI:176054;(2R)-9-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one;E87126;(2R)-9-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrouro[3,2-g]chromen-7-one;2-(9-Hydroxy-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-2-yl)propan-2-yl hexopyranoside;68692-60-4;NCGC00385458-01	424.136947	-1.110859999999999	both	nihnp	pluskal_nih_02P_C8_id
UFDJVOQZZQZYJG-IIDMSEBBSA-N	UFDJVOQZZQZYJG	O=C(O)C1=CC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1	O=C(O)C1=C[C@@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1	3,4-Di-o-galloylshikimicacid	3,4-Di-o-galloylshikimicacid;3,4-Di-O-galloylshikimic acid;(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid;95753-51-8;3,4-Di-O-galloylshikimic acid, >=85% (LC/MS-ELSD);(3R,4R,5R)-4,5-Bis(3,4,5-trihydroxyphenylcarbonyloxy)-3-hydroxycyclohex-1-enecarboxylic acid;NCGC00385459-01!(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid;NCGC00385459-01	478.074741	-2.437079999999999	negative	nihnp	pluskal_nih_02P_C8_id
YEHDMSUNJUONMW-UHFFFAOYSA-N	YEHDMSUNJUONMW	COc1ccccc1-c1cc(=O)c2ccccc2o1	COc1ccccc1-c1cc(=O)c2ccccc2o1	2'-Methoxyflavone	2'-Methoxyflavone;19725-47-4;2-(2-methoxyphenyl)-4H-chromen-4-one;2-(2-methoxyphenyl)chromen-4-one;4H-1-Benzopyran-4-one, 2-(2-methoxyphenyl)-;ST056003;TimTec1_004008;Oprea1_144889;BIDD:ER0404;SCHEMBL253522;CHEMBL147722;MEGxp0_001703;ACon1_000015;DTXSID10173390;CHEBI:191002;BDBM150759;HMS1545G04;MFCD00016923;2-(2-Methoxy-phenyl)-chromen-4-one;AKOS024282390;NCGC00168873-01;FT-0703090;2-(2-Methoxyphenyl)-4H-chromen-4-one (3g);EN300-189005;J-012750;BRD-K90855424-001-01-9;BRD-K90855424-001-02-7;Z1833628185;methyl4-(aminocarbonyl)-5-(methylthio)thiophene-2-carboxylate;NCGC00168873-02	252.078644	3.097640000000001	positive	nihnp	pluskal_nih_02P_C9_id
PDHAOJSHSJQANO-OWOJBTEDSA-N	PDHAOJSHSJQANO	Oc1cc(C=Cc2c(O)cc(O)cc2)cc(O)c1	Oc1cc(/C=C/c2c(O)cc(O)cc2)cc(O)c1	Oxyresveratrol	Oxyresveratrol;29700-22-9;Hydroxyresveratrol;Tetrahydroxystilbene;trans-oxyresveratrol;(E)-4-(3,5-Dihydroxystyryl)benzene-1,3-diol;4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol;4721-07-7;4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol;OXYLRESVERATROL;2,3',4,5'-Tetrahydroxystilbene;1,3-Benzenediol, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-;CHEMBL43065;6V071CP5CR;CHEBI:7870;trans-2,3',4,5'-tetrahydroxystilbene;1,3-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-, (E)-;4-(3,5-Dihydroxystyryl)benzene-1,3-diol;Puag-haad;4-(2-(3,5-dihydroxyphenyl)ethenyl)benzene-1,3-diol;UNII-6V071CP5CR;Oxyresveratrol A;1,3-BENZENEDIOL, 4-((1E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL)-;2,4,3',5'-Tetrahydroxystilbene;EZE;O-RES cpd;OXYRESVENOX;MLS002473086;SCHEMBL501690;3' 4 5'-tetrahydroxystilbene;MEGxp0_001057;REGID_for_CID_658108;ACon1_001063;cid_5281717;HYDROXYRESVERATROL [INCI];4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol;REGID_for_CID_5281717;DTXSID801030442;GLXC-19085;HMS2218H19;HMS3885N20;BCP24308;HY-N1430;BDBM50108046;LMPK13090011;MFCD11974969;NSC315550;s4739;Oxyresveratrol, >=97.0% (HPLC);AKOS015915071;AC-5279;CCG-266904;CS-5655;NSC 315550;NSC-315550;trans-2',3,4',5-Tetramethoxystilbene;trans-2,4,3',5'-tetrahydroxystilbene;2,3',4,5'-Tetrahydroxy-trans-stilbene;NCGC00169713-01;NCGC00169713-02;AS-35032;SMR001397189;trans-2,4,3'',5''-tetrahydroxystilbene;TRANS-STILBENE-2,4,3',5'-TETROL;N.357;O0373;2,3',4,5'-STILBENETETROL, (E)-;EN300-7368059;A820013;EN300-18754447;J-501984;Q7116143;(E)-5,5'-(ethene-1,2-diyl)bis(benzene-1,3-diol);1,3-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethenyl)-;Z2311627398;(oxyresveratrol)4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol;NCGC00169713-02!4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol	244.073559	0.7203399999999998	negative	nihnp	pluskal_nih_02P_C9_id
DVLLGHPCJPEUHA-UHFFFAOYSA-N	DVLLGHPCJPEUHA	Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1	Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1	3,3'-Methylenebis(4-hydroxy-6-methyl-2H-pyran-2-one)	3,3'-Methylenebis(4-hydroxy-6-methyl-2H-pyran-2-one);60045-30-9;Oprea1_211730;MEGxp0_001767;ACon1_002254;DTXSID20715780;4-HYDROXY-3-[(4-HYDROXY-6-METHYL-2-OXOPYRAN-3-YL)METHYL]-6-METHYLPYRAN-2-ONE;BRD-K64925649-001-01-1;NCGC00170015-02	264.063388	1.86796	both	nihnp	pluskal_nih_02P_C9_id
KPQMCAKZRXOZLB-AATRIKPKSA-N	KPQMCAKZRXOZLB	CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)O	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O	UNII-1O6H4GI83P	UNII-1O6H4GI83P;4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one;FEMA no. 4661;1O6H4GI83P;(+/-)-6-Hydroxy-3-oxo-alpha-ionol;24427-77-8;Corchoionol C;2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-;2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-;4-(1-Hydroxy-4-keto-2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol;4-hydroxy-4-(3.xi.-hydroxy-1-butenyl)-3,5,5-trimethylcyclohex-2-en-1-one;4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one;MEGxp0_000242;SCHEMBL4013839;SCHEMBL10931697;ACon1_002228;CHEBI:28258;189351-15-3;4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one;AKOS032948823;NCGC00179700-01;C04166;Q27103586;2-Cyclohexen-1-one-4-ol, 3,5,5-trimethyl, 4-(3-hydroxy-1-butenyl);NCGC00179700-02	224.141244	1.5998	negative	nihnp	pluskal_nih_02P_C9_id
CJZBXHPHEBCWLV-UHFFFAOYSA-N	CJZBXHPHEBCWLV	Oc1cc(O)c(C2COc3c(ccc(O)c3)C2)cc1	Oc1cc(O)c(C2COc3c(ccc(O)c3)C2)cc1	Demethylvestitol	Demethylvestitol;65332-45-8;2',4',7-Trihydroxyisoflavan;Demethylvestitol, (+/-)-;7,2',4'-Trihydroxyisoflavan;4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol;1,3-Benzenediol, 4-(3,4-dihydro-7-hydroxy-2H-1-benzopyran-3-yl)-;3YG211N26G;UNII-3YG211N26G;Pipecuronium, Dibromide;(+/-)-demethylvestitol;SCHEMBL9276561;CHEBI:174377;Pipecuronium bromide (USAN/INN);DTXSID101316570;LMPK12080027;AKOS032948995;Pipecuronium bromide [USAN:BAN:INN];Q27258206;3,4-Dihydro-3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-1-benzopyran;4-(7-Hydroxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzenediol #;4-(3,4-Dihydro-7-hydroxy-2H-1-benzopyran-4-yl)-1,3-benzenediol, 9CI;NCGC00385421-01	258.089209	0.56304	negative	nihnp	pluskal_nih_02P_C9_id
HDETUOZJFUNSKG-UHFFFAOYSA-N	HDETUOZJFUNSKG	COc1c2[nH]c3ccccc3c2cc(C)c1	COc1c2[nH]c3ccccc3c2cc(C)c1	1-Methoxy-3-methyl-9H-carbazole	1-Methoxy-3-methyl-9H-carbazole;4532-33-6;Murrayafoline A;1-methoxy-3-methylcarbazole;MFCD18452402;Murrayafolin a;CHEMBL490667;SCHEMBL19127730;DTXSID90327415;1-Methoxy-3-methyl-9H-carbazole #;9H-Carbazole, 1-methoxy-3-methyl-;NSC654284;NSC-654284;AC-29647;DS-14611;NCI60_018848;SY042489;DB-111324;CS-0152929;EN300-217286;F31078;A872400;NCGC00385438-01!1-methoxy-3-methyl-9H-carbazole;NCGC00385438-01	211.099714	2.2641600000000004	missing	nihnp	pluskal_nih_02P_C9_id
YLRXAIKMLINXQY-UHFFFAOYSA-O	YLRXAIKMLINXQY	COc1c(O)c2c(cc1)CC1c3c(cc(OC)c(O)c-23)CC[N+]1(C)C	COc1c(O)c2c(cc1)CC1c3c(cc(OC)c(O)c-23)CC[N+]1(C)C	(+)-Magnoflorine Iodide	"(+)-Magnoflorine Iodide;""Magnoflorine (iodide);alpha-Magnoflorine (iodide);Thalictrine (iodide)"";SCHEMBL563393;BCP30817;STL581374;FT-0689321;""(+)-Magnoflorine; (c) paragraph sign-Magnoflorine;Escholine;Thalictrin"";1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolinium;4,5,6a,7-Tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-6H-dibenzo[de,g]quinoline-6-ium;NCGC00385449-01"	342.169985	0.6179099999999997	missing	nihnp	pluskal_nih_02P_C9_id
PCUOEOPTDCUNQQ-UHFFFAOYSA-N	PCUOEOPTDCUNQQ	COc1ccc(C(=O)OC(c2ccc(OC)cc2)C(C)O)cc1	COc1ccc(C(=O)OC(c2ccc(OC)cc2)C(C)O)cc1	Verimol B	Verimol B;[2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate;212516-35-3;CHEBI:175066;2-hydroxy-1-(4-methoxyphenyl)propyl 4-methoxybenzoate;NCGC00347769-02![2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate;NCGC00347769-02	316.131074	1.94846	missing	nihnp	pluskal_nih_02P_C10_id
GPZFXSWMDFBRGS-UXONFWTHSA-N	GPZFXSWMDFBRGS	O=C(C=Cc1cc(O)c(O)cc1)NC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O	trans-Clovamide	trans-Clovamide;53755-02-5;Clovamide;N-trans-Caffeoy-L-dopa;N-(E)-Caffeoyl-L-dihydroxyphenylalanine;CHEMBL241190;N-trans-Caffeoyl-3,4-dihydroxy-L-phenylalanine;973626KV9L;N-[3',4'-Dihydroxy-(E)-cinnamoyl]-3-hydroxy-L-tyrosine;L-Tyrosine, N-((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-3-hydroxy-;L-Tyrosine, N-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-3-hydroxy-, (E)-;(S,E)-3-(3,4-dihydroxyphenyl)-2-(3-(3,4-dihydroxyphenyl)acrylamido)propanoic acid;L-Tyrosine, N-((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)-3-hydroxy-;(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoic acid;(-)-n-[3',4'-dihydroxy-(e)-cinnamoyl]-3-hydroxy-l-tyrosine;UNII-973626KV9L;MEGxp0_001180;CHEBI:192569;EX-A5659;BDBM50272441;MS-25657;HY-122267;CS-0083258;Q27271957;(2S)-3-(3,4-Dihydroxyphenyl)-2-[[3-(3,4-dihydroxyphenyl)propenoyl]amino]propanoic acid;N-[3 inverted exclamation mark ,4 inverted exclamation mark -Dihydroxy-(E)-cinnamoyl]-3-hydroxy-L-tyrosine;NCGC00385443-01	359.100502	-0.6247600000000004	both	nihnp	pluskal_nih_02P_C10_id
MUBLYIKZGKHTMF-UHFFFAOYSA-N	MUBLYIKZGKHTMF	CC1Cc2cc(O)c(O)cc2C(c2cc(O)c(O)cc2)C1C	CC1Cc2cc(O)c(O)cc2C(c2cc(O)c(O)cc2)C1C	5-(3,4-dihydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol	5-(3,4-dihydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol;SCHEMBL10686502;CHEBI:182539;NCGC00385444-01	300.136159	1.4554299999999998	negative	nihnp	pluskal_nih_02P_C10_id
HFJDWELARBQGBQ-PFLZFKCOSA-N	HFJDWELARBQGBQ	COc1cc(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)c2c(O)c3c(=O)cc(C)oc3cc2c1	COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1	Cassiaside B2	Cassiaside B2;218155-40-9;CHEBI:81266;HY-N8200;CS-0140297;C17674;E88790;Q27155207;6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one;6-[(O-| cent-D-glucopyranosyl-(1 inverted exclamation marku6)-O-|A-D-glucopyranosyl-(1 inverted exclamation marku3)-O-|A-D-glucopyranosyl-(1 inverted exclamation marku6)-|A-D-glucopyranosyl)oxy]-5-hydroxy-8-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one;NCGC00385450-01!6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one;NCGC00385450-01	920.279767	-7.778770000000003	both	nihnp	pluskal_nih_02P_C10_id
PDIJXNGNSUILEE-UHFFFAOYSA-N	PDIJXNGNSUILEE	CCCCCCC1=C(C)C(=O)N(C(C(=O)O)C(C)O)C1=O	CCCCCCC1=C(C)C(=O)N(C(C(=O)O)C(C)O)C1=O	NCGC00385456-01!2-(3-hexyl-4-methyl-2,5-dioxopyrrol-1-yl)-3-hydroxybutanoic acid	NCGC00385456-01!2-(3-hexyl-4-methyl-2,5-dioxopyrrol-1-yl)-3-hydroxybutanoic acid;NCGC00385456-01	297.157623	1.4761	negative	nihnp	pluskal_nih_02P_C10_id
YXZYFHXWEOAXLF-UGAZNADUSA-N	YXZYFHXWEOAXLF	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	1,2,4,6-tetragalloylglucose	1,2,4,6-tetragalloylglucose;1,2,4,6-tetra-o-galloyl-beta-d-glucose;84297-49-4;CHEMBL449495;SCHEMBL2045802;DTXSID501294570;[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00385468-01	788.107223	-5.063159999999992	both	nihnp	pluskal_nih_02P_C10_id
QSEIUMVWJJWZJP-PXZOOIHESA-N	QSEIUMVWJJWZJP	CC(=O)OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O	CC(=O)OCC1=CCCC2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O	MEGxp0_000805	MEGxp0_000805;ACon1_000803;NCGC00169344-01;BRD-A08950580-001-01-1;5-[(1S,2R,4aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid;NCGC00169344-03	364.26136	5.219400000000005	missing	nihnp	pluskal_nih_02P_C11_id
OOGZWXIAHJKVAH-UHFFFAOYSA-N	OOGZWXIAHJKVAH	O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O	O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O	9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one	9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one;1-(2,4,6-Trihydroxyphenyl)-9-phenylnonan-1-one;119736-95-7;MEGxp0_001225;CHEMBL4172426;ACon1_001145;CHEBI:183896;DTXSID101347919;NCGC00169633-01;1-(2,4,6-Trihydroxyphenyl)-9-(phenyl)nonan-1-one;BRD-K74919296-001-01-8;NCGC00169633-02	342.183109	3.462850000000002	both	nihnp	pluskal_nih_02P_C11_id
PUETUDUXMCLALY-UHFFFAOYSA-N	PUETUDUXMCLALY	COc1c(O)ccc(CC(CO)C(CO)Cc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(CC(CO)C(CO)Cc2cc(OC)c(O)cc2)c1	rac Secoisolariciresinol	rac Secoisolariciresinol;2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol;3688-23-1;2,3-bis(4-Hydroxy-3-methoxybenzyl)butane-1,4-diol;rac Secoisolariciresinol-d6;1346603-90-4;75365-01-4;SCHEMBL325398;CHEMBL476284;MEGxp0_000477;2,3-Divanillyl-1,4-butanediol;ACon1_000226;DTXSID60342978;DTXSID90869966;HMS3394G03;1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-;1,4-Butanediol, 2,3-divanillyl-;NCGC00180763-01;FT-0674548;FT-0775590;2,3-Bis(3-methoxy-4-hydroxybenzyl)butane-1,4-diol;BRD-A78770087-001-01-6;(4-(4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)butyl)-2-methoxyphenol);NCGC00180763-02	362.172939	0.1581399999999997	missing	nihnp	pluskal_nih_02P_C11_id
IVKGLRZLTNXWKF-VAWYXSNFSA-N	IVKGLRZLTNXWKF	COc1c(C(=O)C=Cc2ccccc2)c(O)c(Cc2ccccc2O)c(O)c1	COc1c(C(=O)/C=C/c2ccccc2)c(O)c(Cc2ccccc2O)c(O)c1	2',4'-dihydroxy-3'-(2-hydroxy benzyl)-6'-methoxy chalcone	2',4'-dihydroxy-3'-(2-hydroxy benzyl)-6'-methoxy chalcone;102056-84-8;(2E)-1-[2,4-dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one;(E)-1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one;2-Propen-1-one, 1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl-, (2E)-;CHEMBL4543719;SCHEMBL17504238;SCHEMBL17504239;CHEBI:65777;DTXSID701122074;2',4'-Dihydroxy-3'-(2-hydroxybenzyl)-6'-methoxycha;Q27134264;(2E)-1-[2,4-Dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl-2-propen-1-one;NCGC00347401-02	376.131074	2.2304200000000005	both	nihnp	pluskal_nih_02P_C11_id
DKOXVDVXOYHFHV-JTCWOHKRSA-N	DKOXVDVXOYHFHV	CC(C)=CCCC(C)=CCCC(C)=CCC12OC1C(O)C(C)=CC2=O	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC12OC1C(O)C(C)=CC2=O	CHEBI:182042	CHEBI:182042;BS-1197;5-Hydroxy-4-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one;NCGC00347593-02!2-hydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-5-one;NCGC00347593-02	344.235145	4.823200000000005	missing	nihnp	pluskal_nih_02P_C11_id
GQNUDXCKVPLQBI-KIQVUASESA-N	GQNUDXCKVPLQBI	CC(C)CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(C)C[C@@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Militarine	Militarine;58139-23-4;Militarin;bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate;CHEMBL3902831;DTXSID50973710;ZB1860;AC-34202;MS-31253;HY-122308;CS-0083546;Bis{[4-(hexopyranosyloxy)phenyl]methyl} 2-hydroxy-2-(2-methylpropyl)butanedioate;(R)-bis(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl) 2-hydroxy-2-isobutylsuccinate;beta-D-Glucopyranoside, (2-hydroxy-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene)bis-, (R)-;NCGC00385416-01!bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate;NCGC00385416-01	726.2735	-3.036339999999993	both	nihnp	pluskal_nih_02P_C11_id
FEOYRZYUONWQSO-UHFFFAOYSA-N	FEOYRZYUONWQSO	C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2	C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2	Apaensin	Apaensin;NCGC00385423-01!4-(2-hydroxy-3-methylbut-3-enoxy)-9-methoxyfuro[3,2-g]chromen-7-one;NCGC00385423-01	316.094688	1.98183	positive	nihnp	pluskal_nih_02P_C11_id
UZYZCCWBBBCDAD-WCYQFIIKSA-N	UZYZCCWBBBCDAD	C=CC1C(OC2OC(CO)C(O)C(O)C2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCCC21O	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O	Amaroswerin	Amaroswerin;21233-18-1;1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-beta-D-glucopyranosyl]oxy]-, (4aR,5R,6S)-;CHEBI:81152;HY-N9337;CS-0159478;C17519;Q27155107;[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate;NCGC00385446-01	602.163556	-1.6501599999999996	both	nihnp	pluskal_nih_02P_C11_id
ZIUSSTSXXLLKKK-KOBPDPAPSA-N	ZIUSSTSXXLLKKK	COc1c(O)ccc(C=CC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1	(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one	(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;E100;CURCUMIN PE;BSPBio_003590;MLS002473126;SCHEMBL242412;SCHEMBL23884897;(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one;REGID_for_CID_5281767;BDBM191758;HMS3884M12;US9187397, 1 (curcumin);VUF-9016;AC3841;CCG-38787;s1848;STL453143;AKOS016350684;SDCCGMLS-0066836.P001;US9187397, 3a;NCGC00095321-01;NCGC00095321-02;NCGC00095321-03;CI-75300;SMR001397223;AB00052986_07;(1E,4Z,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatrien-3-one;(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one;(4Z)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one;147556-16-9;CC9;NCGC00095321-06	368.125988	1.89354	both	nihnp	pluskal_nih_02P_C12_id
PKLGRWSJBLGIBF-JMQWPVDRSA-N	PKLGRWSJBLGIBF	O=C(C=CCCCCC=Cc1cc2c(cc1)OCO2)N1CCCCC1	O=C(/C=C/CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1	PIPERNONALINE	PIPERNONALINE;88660-10-0;(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-one;Piperidine, 1-[(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]-;CHEMBL450332;SCHEMBL23728291;SCHEMBL23728292;CHEBI:174598;BDBM50479138;Pipernonaline, >=95% (LC/MS-ELSD);9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid piperidide;1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 9CI;(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one;(2E,8E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one;NCGC00347382-02	341.199094	3.578070000000002	positive	nihnp	pluskal_nih_02P_C12_id
UTECWQIXBMWRRR-UHFFFAOYSA-N	UTECWQIXBMWRRR	O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	NCGC00385380-01!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one	NCGC00385380-01!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;NCGC00385380-02	626.1483	-4.935299999999991	both	nihnp	pluskal_nih_02P_C12_id
LYTOSEBVFHNSFK-DUXPYHPUSA-N	LYTOSEBVFHNSFK	O=C(C=Cc1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO	O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO	CHEBI:182989	CHEBI:182989;2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;NCGC00385431-01!2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;NCGC00385431-01	382.089997	-1.875329999999999	both	nihnp	pluskal_nih_02P_C12_id
KTLZDUANNXLDEG-UHFFFAOYSA-N	KTLZDUANNXLDEG	Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2	Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2	NCGC00385436-01	NCGC00385436-01	410.24571	4.392720000000003	negative	nihnp	pluskal_nih_02P_C12_id
SXRLJXDYAKBNRZ-UHFFFAOYSA-N	SXRLJXDYAKBNRZ	CCCCCCCCCCCc1cc(O)cc(O)c1	CCCCCCCCCCCc1cc(O)cc(O)c1	5-undecylbenzene-1,3-diol	5-undecylbenzene-1,3-diol;34155-91-4;5-Undecyl-1,3-benzenediol;5-undecylresorcinol;1,3-Benzenediol, 5-undecyl-;5-Undecylresorcin;SCHEMBL2464812;DTXSID70442190;LMPK15030010;NCGC00385437-01	264.20893	4.191570000000005	missing	nihnp	pluskal_nih_02P_C12_id
KNGBXFMEGLRFHV-PRKJJMSOSA-N	KNGBXFMEGLRFHV	CC(C)CNC(=O)C=CC=CCc1cccs1	CC(C)CNC(=O)/C=C/C=C/Cc1cccs1	(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide	(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide;(2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide;MEGxp0_001540;SCHEMBL10594484;32514-01-5;NCGC00385439-01	249.118735	3.120490000000002	positive	nihnp	pluskal_nih_02P_C12_id
UFCLZKMFXSILNL-RVXRWRFUSA-N	UFCLZKMFXSILNL	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=Cc1cc(O)c(O)cc1	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1	Isochlorogenic acid C	Isochlorogenic acid C;4,5-Dicaffeoylquinic acid;57378-72-0;4,5-Di-O-caffeoylquinic acid;3,4-DICQA;E57A0DKE0B;4,5-DCQA;CHEMBL177126;3,4-Di-O-Caffeoylquinic acid;NSC-649410;(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid;89886-30-6;Isochlorogenic acid b;(1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylic acid;(1R,3R,4S,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1R,3R,4S,5R)-;4,5-dicaffeoyl quinic acid;Isochlorogenic acid C(4,5);(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid;MFCD10566623;isochlorogenic-acid-c;Isochlorogenic acid I;UNII-E57A0DKE0B;4,5-Dicaffeoylquinic acids;3,4-di-O-caffeoylquinicacid;Isochlorogenic acid C(4,5');3,4-DCQA;SCHEMBL15396049;ACon1_000313;methyl-3,5-di-O-caffeoylquinate;CHEBI:141136;HY-N0058;BDBM50056908;s9034;AKOS025402182;AC-6052;CCG-269823;CS-3771;NCGC00180681-01;NCGC00180681-03;AS-74958;4,5-Bis(3,4-dihydroxycinnamoyl)quinic acid;Q-100399;Q27276885;4,5-Di-O-caffeoylquinic acid, >=85% (LC/MS-ELSD);(1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylicacid;(1R,3R,4S,5R)-3,4-bis(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,5-dihydroxycyclohexanecarboxylic acid;(1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,5-dihydroxy-cyclohexanecarboxylic acid;(4S,1R,3R,5R)-3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid;3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid;Cyclohexanecarboxylic acid,3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-,(1R,3R,4S,5R)-;NCGC00180681-02	516.126776	-0.9294600000000004	both	nihnp	pluskal_nih_02P_E2_id
NVKNRXOMCYTFJF-WFLOGZPDSA-N	NVKNRXOMCYTFJF	O=C1c2ccccc2C(=O)c2c(O)c(CO)c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc12	O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12	Lucidinprimeveroside	Lucidinprimeveroside;Lucidin primeveroside;29706-59-0;Lucidin 3-O-beta-primveroside;Lucidin 3-O-primeveroside;1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione;1-Hydroxy-2-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione;9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-3-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-;CCRIS 4532;lucidin 3-O-primveroside;Lucidin primevoroside;Lucidin-primeveroside;Lucidin-3-beta-primeveroside;CHEMBL521217;SCHEMBL23522435;DTXSID40952155;HY-N8022;Glucopyranoside, 4-hydroxy-3-(hydroxymethyl)-2-anthraquinonyl 6-O-beta-D- xylopyranosyl-, beta-D-;CS-0138995;E88947;1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-anthracene-9,10-dione;4-Hydroxy-3-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-pentopyranosylhexopyranoside;NCGC00384986-01	564.147906	-3.896469999999996	both	nihnp	pluskal_nih_02P_E2_id
BEDSGEULUAVXQH-YGCGHWCOSA-N	BEDSGEULUAVXQH	COc1cc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)C=Cc2cc(O)c(O)cc2)cc(OC)c1O	COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc(OC)c1O	5-O-caffeoyl-4-O-sinapoylquinic acid	5-O-caffeoyl-4-O-sinapoylquinic acid;J3.585.733H;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;NCGC00384990-01	560.152991	-1.0802699999999985	both	nihnp	pluskal_nih_02P_E2_id
GYFFKZTYYAFCTR-BKRVHWFXSA-N	GYFFKZTYYAFCTR	O=C(C=Cc1cc(O)c(O)cc1)OC1C(O)CC(O)(C(=O)O)CC1O	O=C(/C=C/c1cc(O)c(O)cc1)OC1[C@H](O)CC(O)(C(=O)O)C[C@@H]1O	(3R,5S)-4-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid	(3R,5S)-4-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid;327161-03-5;(1r,3R,4s,5S)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid;NCGC00384991-01!(3R,5S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid;NCGC00384991-01	354.095082	-1.62543	negative	nihnp	pluskal_nih_02P_E2_id
SPSVXKCRZBHPJN-UHFFFAOYSA-N	SPSVXKCRZBHPJN	CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3	CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3	NCGC00384997-01	NCGC00384997-01	322.105253	-0.7786300000000004	negative	nihnp	pluskal_nih_02P_E2_id
YJSXHUXXMDAOCE-UHFFFAOYSA-N	YJSXHUXXMDAOCE	CCC(C)C(=O)c1c2OC(C)(C)C=Cc2c2oc(=O)cc(-c3ccccc3)c2c1O	CCC(C)C(=O)c1c2OC(C)(C)C=Cc2c2oc(=O)cc(-c3ccccc3)c2c1O	MAB5	MAB5;5-Hydroxy-6'',6''-dimethyl-6-(2-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin;mammea A/AB cyclo D;CHEMBL451993;LMPK12100029;5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenyl-2h-pyrano[2,3-h]chromen-2-one;NCGC00385004-01!5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one;NCGC00385004-01	404.162374	4.6358100000000055	both	nihnp	pluskal_nih_02P_E2_id
CUCNRHYDISBEQH-BNAQAYEJSA-N	CUCNRHYDISBEQH	CCCCCC(=O)OC1CC(C)C23OC(C)(C)C(C(OC(=O)c4ccccc4)C(OC(C)=O)C2(COC(C)=O)C1OC(=O)c1ccccc1)C3OC(C)=O	CCCCCC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O	NCGC00385005-01!	NCGC00385005-01!;NCGC00385005-01	750.325142	5.450380000000006	positive	nihnp	pluskal_nih_02P_E2_id
HLBPOYVRLSXWJJ-UHFFFAOYSA-N	HLBPOYVRLSXWJJ	COc1cc(C2c3cc4c(OCO4)c(O)c3CC3COC(=O)C32)cc(OC)c1OC	COc1cc(C2c3cc4c(OCO4)c(O)c3CC3COC(=O)C32)cc(OC)c1OC	.beta.-Peltatin A	.beta.-Peltatin A;MLS002702982;NSC659372;SCHEMBL516628;CHEMBL1435754;DTXSID00871732;AKOS024322664;NCGC00095966-01;NCGC00095966-02;10-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one;SMR001566792;10-HO-5-(3,4,5-TRI-MEO-PH)-4H-5AH-FURO(3',4':6,7)NAPHTHO(2,3-D)(1,3)DIOXOL-6-ONE;10-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5ah)-one #;299431-00-8;4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one;5,8,8a,9-Tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one;Naphtho(2,3-d)-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-9-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-, .gamma.-lactone;NCGC00095966-03!4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;NCGC00095966-03	414.131468	-0.3146899999999992	both	nihnp	pluskal_nih_02P_E3_id
LGZSMXJRMTYABD-MDZDMXLPSA-N	LGZSMXJRMTYABD	CCCCCCCC=CC(=O)CCc1cc(OC)c(O)cc1	CCCCCCC/C=C/C(=O)CCc1cc(OC)c(O)cc1	8-Shogaol	8-Shogaol;(8)-Shogaol;36700-45-5;[8]-Shogaol;(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one;trans-(8)-Shogaol;(E)-(8)-Shogaol;104186-07-4;cis-[8]-Shogaol;AV4IK2HCNT;SHOGAOL, 8-(P);CHEMBL25893;8-Shogaol (constituent of ginger) [DSC];4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-;4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)-;1-(4-Hydroxy-3-methoxyphenyl)dodec-4-en-3-one;UNII-AV4IK2HCNT;CIS-8-SHOGAOL;MEGxp0_001220;SCHEMBL4886648;SCHEMBL4886657;ACon1_001127;CHEBI:174643;HY-N2435;BDBM50317424;MFCD21333718;AKOS030530374;NCGC00169651-01;AC-34352;MS-24401;CS-0022653;4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl);BRD-K03628532-001-01-5;Q27274135;(4e)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one;(E)-1-(4-Hydroxy-3-methoxy-phenyl)-dodec-4-en-3-one;(e)-1-(4-hydroxy-3-methoxyphenyl) dodec-4-en-3-one;NCGC00169651-02!(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one;NCGC00169651-02	304.203845	3.839670000000004	missing	nihnp	pluskal_nih_02P_E3_id
QHZLMUACJMDIAE-UHFFFAOYSA-N	QHZLMUACJMDIAE	CCCCCCCCCCCCCCCC(=O)OCC(O)CO	CCCCCCCCCCCCCCCC(=O)OCC(O)CO	542-44-9	"542-44-9;Monopalmitin;1-Monopalmitin;1-Palmitoyl-rac-glycerol;GLYCERYL PALMITATE;2,3-dihydroxypropyl hexadecanoate;1-Palmitoylglycerol;Glycerol 1-monopalmitate;Glycerol 1-palmitate;Glycerol 3-palmitate;2,3-Dihydroxypropyl palmitate;1-Monopalmitoylglycerol;19670-51-0;Palmitin, 1-mono-;alpha-Monopalmitin;DL-alpha-Palmitin;Hexadecanoic acid, 2,3-dihydroxypropyl ester;1-Monohexadecanoyl-rac-glycerol;.alpha.-Monopalmitin;L-alpha-Palmitin;26657-96-5;Glycerides, C16-22;1-hexadecanoyl-rac-glycerol;Palmitic acid .alpha.-monoglyceride;glyceryl 1-palmitate;Palmitic acid alpha-monoglyceride;Glycerol palmitate;1-Glycerol hexadecanoate;Glyceryl monopalmitate;NSC 404240;1-Glyceryl monohexadecanoate;MG(16:0/0:0/0:0)[rac];U9H9OM3S75;CHEBI:69081;NSC404240;NSC-404240;68002-70-0;Hexadecanoic acid, 2,3-dihydroxypropyl ester, (A+/-)-;1-palmitoyl-glycerol;MG(16:0);monopalmitin-1-glyceride;1-Monohexadecanoylglycerol;glycerol 1-monohexadecanoate;rac-1-Palmitoylglycerol;3-Palmitoyl-rac-glycerol;rac-Glycerol 1-palmitate;Hexadecanoic acid, monoester with 1,2,3-propanetriol;UNII-U9H9OM3S75;MG 16:0;DL--Palmitin;Palmitin, 1-mono;(S)-2,3-Dihydroxypropyl palmitate;(1)-2,3-Dihydroxypropyl palmitate;EINECS 208-812-9;EINECS 243-218-3;EINECS 251-283-4;EINECS 268-083-8;D,L-alpha-Palmitin;(+-)-2,3-dihydroxypropyl palmitate;Glycerol monopalmitate;1-hexadecanoylglycerol;rac-alpha-monopalmitin;rac-glyceryl palmitate;(+-)-2,3-Dihydroxypropyl hexadecanoate;1-Monopalmitate Glycerol;(+-)-alpha-monopalmitin;(+-)-glyceryl palmitate;DL-1-MONOPALMITIN;(+/-)-1-monopalmitin;Glycerol .alpha.-palmitate;rac-1-monopalmitoylglycerol;EC 268-083-8;Glycerol alpha-Monopalmitate;rac-glycerol 1-monopalmitate;SCHEMBL74863;(+-)--glycerol 1-palmitate;(+-)-1-monopalmitoylglycerol;DL-alpha-Palmitin, >=99%;(+-)-glycerol 1-monopalmitate;CHEMBL1078140;CHEBI:75811;DTXSID00891470;rac-2,3-dihydroxypropyl palmitate;(.+/-.)-1-Hexadecanoylglycerol;AMY39945;BCP30618;MAG 16:0;LMGL01010001;MFCD00042734;rac-palmitic acid alpha-monoglyceride;rac-2,3-dihydroxypropyl hexadecanoate;AKOS015902112;(+/-)-1-HEXADECANOYLGLYCEROL;CCG-214232;SB48400;(+-)-palmitic acid alpha-monoglyceride;(+/-)-1-O-HEXADECANOYLGLYCEROL;Hexadecanoic acid,3-dihydroxypropyl ester;NCGC00186665-01;AS-49753;(.+/-.)-2,3-Dihydroxypropyl hexadecanoate;FT-0673487;FT-0673489;FT-0696902;FT-0699567;G0083;L10008;P-1125;A870508;SR-05000002594;J-012718;SR-05000002594-1;2,3-Dihydroxypropyl hexadecanoate(Chunks or pellets);BRD-A80928489-001-01-0;Q27887716;""1-Monopalmitin;Glyceryl palmitate ;1-Palmitoyl-rac-glycerol;1-Palmitoylglycerol"";NCGC00186665-03"	330.27701	4.364100000000005	missing	nihnp	pluskal_nih_02P_E3_id
JXJRJDNSPWNZOK-UHFFFAOYSA-N	JXJRJDNSPWNZOK	CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O	CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O	23086-46-6	"23086-46-6;NCGC00384892-01;""N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-14-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide;iron(3+)"";DTXSID20945762;(Cyclic(glycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy- L-ornithylgylcyl-L-seryl)ato(3-))iron;Iron(3+) {[3,6,9,12,15,18-hexahydroxy-14-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-3,6,9,12,15,18-hexaene-2,5,8-triyl]tris[(propane-3,1-diyl)(acetylazanediyl)]}tris(oxidanide)"	717.329333	-4.782400000000004	missing	nihnp	pluskal_nih_02P_E3_id
OMXHMQVMAFLCRB-UHFFFAOYSA-N	OMXHMQVMAFLCRB	COC(=O)c1cc(OC)c(OC(CO)C(O)c2cc(OC)c(O)cc2)cc1	COC(=O)c1cc(OC)c(OC(CO)C(O)c2cc(OC)c(O)cc2)cc1	CHEBI:181493	CHEBI:181493;NCGC00385007-02;Methyl 4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate;NCGC00385007-01!methyl 4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate;NCGC00385007-01	378.131468	-0.28976	negative	nihnp	pluskal_nih_02P_E3_id
IHZRLGRBBLFVBQ-JXMROGBWSA-N	IHZRLGRBBLFVBQ	O=C(C=Cc1ccc(O)cc1)CCCCc1ccc(O)cc1	O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1	1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one	1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one;1083200-79-6;(E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one;1-Hepten-3-one, 1,7-bis(4-hydroxyphenyl)-;CHEMBL3342740;AKOS022184855;A895270;NCGC00385014-01	296.141244	3.058860000000001	both	nihnp	pluskal_nih_02P_E3_id
HHKGQYGYEDKXNE-XBXARRHUSA-N	HHKGQYGYEDKXNE	O=C(O)C=Cc1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)OC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(O)/C=C/c1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)OC(Cc1cc(O)c(O)cc1)C(=O)O	MEGxp0_000480	MEGxp0_000480;SCHEMBL15944421;ACon0_001432;NCGC00385025-01!2-[4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid;NCGC00385025-01	538.111126	-0.2245000000000002	both	nihnp	pluskal_nih_02P_E3_id
NZLXTWAEDURRNL-HWKANZROSA-N	NZLXTWAEDURRNL	COc1c(O)ccc(C=CC(=O)OC(CC(=O)O)C(=O)O)c1	COc1c(O)ccc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)c1	feruloyl malate	feruloyl malate;2-O-feruloyl-malic acid;NCGC00384846-01!2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid;NCGC00384846-01	310.068867	-0.0944300000000005	negative	nihnp	pluskal_nih_02P_E4_id
KQRYTIJIWAGUQB-MZJWZYIUSA-N	KQRYTIJIWAGUQB	CC=C(C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	CHEBI:182584	CHEBI:182584;NCGC00384852-02;[17-acetyl-14-hydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate;NCGC00384852-02_C54H86O17_2-Butenoic acid, 2-methyl-, 3-[[O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-14-hydroxy-20-oxopregn-5-en-12-yl ester, (2E)-;NCGC00384852-01	1006.586501	6.2585000000000095	positive	nihnp	pluskal_nih_02P_E4_id
CJUHWKPMXGYAGR-CVGSNDQKSA-N	CJUHWKPMXGYAGR	CC(=CCc1c(O)c(C=O)c(C)c(Cl)c1O)C(CC1(C)C(C)CCC(=O)C1C)OC(=O)CC(C)C	C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)OC(=O)CC(C)C	Cylindrol A4	Cylindrol A4;SCHEMBL22848062;NCGC00384856-01![(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] 3-methylbutanoate;NCGC00384856-01	506.243517	5.261370000000005	both	nihnp	pluskal_nih_02P_E4_id
IKHAPHPJWABCCU-WGSZPKJISA-N	IKHAPHPJWABCCU	COc1c(O)ccc(C(O)C(COC(=O)C=Cc2ccc(O)cc2)Oc2c(OC)cc(C=CCOC(=O)C=Cc3ccc(O)cc3)cc2OC)c1	COc1c(O)ccc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)c1	Dadahol A	Dadahol A;[(E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;405281-76-7;CHEMBL501943;NCGC00384863-01![(E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00384863-01	698.236327	2.38089	both	nihnp	pluskal_nih_02P_E4_id
JLJAVUZBHSLLJL-UHFFFAOYSA-N	JLJAVUZBHSLLJL	COc1c(OC)cc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)cc1	COc1c(OC)cc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)cc1	2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane	2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane;Galbelgin;Tetrahydro-2alpha,5beta-bis(3,4-dimethoxyphenyl)-3beta,4alpha-dimethylfuran;(-)-Galbelgin;(+/-)-Galgravin;SCHEMBL10343157;CID 609882;FT-0776552;FT-0777387;2,5-Bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran #;Furan, 2,5-bis(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-, (all-S)-;NCGC00384871-01!2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane;Furan, 2,5-bis(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-, [2S-(2.alpha.,3.beta.,4.alpha.,5.beta.)]-;NCGC00384871-01	372.193674	2.8467400000000005	positive	nihnp	pluskal_nih_02P_E4_id
ORQFDHFZSMXRLM-UHFFFAOYSA-N	ORQFDHFZSMXRLM	COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1	COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1	5701-82-6	5701-82-6;Tmndga;tetra-O-methyl nordihydroguaiaretic acid;FW 358.2;Tetramethoxynordihydroguaiaretic acid;4-[4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene;Tetra-O-methyl-ndga;EM-1421;Tetra-O-methylnordihydroguaiaretic acid;NSC 136955;Dimethyldihydroguaiaretic acid;EM1421;4,4'-(2,3-Dimethyl-1,4-butanediyl)bis-1,2-dimethoxybenzene;1,1'-(2,3-Dimethyl-1,4-butanediyl)bis(3,4-dimethoxybenzene);1,1'-(2,3-dimethylbutane-1,4-diyl)bis(3,4-dimethoxybenzene);meso-1,4-Bis(3,4-dimethoxyphenyl)dimethylbutane;CHEMBL492149;SCHEMBL2356280;DTXSID10972502;Benzene, 1,1'-(2,3-dimethyl-1,4-butanediyl)bis(3,4-dimethoxy-;ZAA15024;NSC136955;NSC-136955;Tetra-O-methyl-nordihydroguaiaretic acid;1,4-dimethoxyphentl)-2,3-dimethylbutane;Butane,4-bis(3,4-dimethoxyphenyl)-2,3-dimethyl-;Benzene,1'-(2,3-dimethyl-1,4-butanediyl)bis[3,4-dimethoxy];NCGC00384872-01!4-[4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene;NCGC00384872-01	358.214409	2.8193400000000004	positive	nihnp	pluskal_nih_02P_E4_id
SYWSRNVDWIDEAD-UHFFFAOYSA-N	SYWSRNVDWIDEAD	CCC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1	CCC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1	NCGC00384896-01!3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide	NCGC00384896-01!3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide;NCGC00384896-01	1084.591695	-2.963020000000016	both	nihnp	pluskal_nih_02P_E4_id
LHPRYOJTASOZGJ-UHFFFAOYSA-N	LHPRYOJTASOZGJ	Oc1cc(-c2cc3c(cc(O)cc3)o2)cc(O)c1	Oc1cc(-c2cc3c(cc(O)cc3)o2)cc(O)c1	Moracin M	Moracin M;Veraphenol;56317-21-6;5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol;5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol;5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diol;6,3',5'-Trihydroxy-2-phenylbenzofuran;CHEMBL512578;L9FI83128D;1,3-benzenediol, 5-(6-hydroxy-2-benzofuranyl)-;MoracinM;UNII-L9FI83128D;MLS000697562;SCHEMBL1740981;DTXSID20204861;CHEBI:174251;HMS2269O04;BDBM50250915;AKOS022661579;3',5',6-trihydroxy-2-phenylbenzofuran;NCGC00247527-01;MS-23421;SMR000470919;HY-122942;CS-0090595;E80738;5-(6-Hydroxy-2-benzofuranyl)-1,3-Benzenediol;5-(6-hydroxy-1-benzouran-2-yl)benzene-1,3-diol;5-(6-hydroxy-1-benzofuran-2-yl)-1,3-benzenediol;5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI;Q15634179;NCGC00247527-02	242.057909	1.02093	negative	nihnp	pluskal_nih_02P_E5_id
CZZVTNRWOQFMEU-UHFFFAOYSA-N	CZZVTNRWOQFMEU	CCCCCc1cc(O)c(CCCC)c(O)c1	CCCCCc1cc(O)c(CCCC)c(O)c1	Stemphol	Stemphol;2-butyl-5-pentylbenzene-1,3-diol;70680-20-5;2-butyl-5-pentylresorcinol;50982-33-7;2(or 5)-Butyl-5(or 2)-phenyl-1,3-benzenediol;SCHEMBL18782422;DTXSID10198982;CHEBI:182211;NSC179487;NSC-179487;AS-58877;W19548;1,3-Benzenediol, 2(or 5)-butyl-5(or 2)-phenyl-;NCGC00384855-01!2-butyl-5-pentylbenzene-1,3-diol;NCGC00384855-01	236.17763	3.138860000000002	missing	nihnp	pluskal_nih_02P_E5_id
SVCPILBFQWTZFW-UHFFFAOYSA-N	SVCPILBFQWTZFW	CC(C)C(=O)c1c2OC(C)(C)C=Cc2c2oc(=O)cc(-c3ccccc3)c2c1O	CC(C)C(=O)c1c2OC(C)(C)C=Cc2c2oc(=O)cc(-c3ccccc3)c2c1O	Mesuagin	Mesuagin;CHEMBL198546;5-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin;21721-08-4;5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-8H-pyrano[2,3-f]chromen-2-one;mammea A/ADcyclo D;CHEBI:166644;DTXSID901117043;BDBM50172753;LMPK12100030;5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one;5-hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-2h-pyrano[2,3-h]chromen-2-one;5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenyl-pyrano[2,3-h]chromen-2-one;5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 8CI;5-Hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one;5-Hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI;NCGC00384858-01!5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one;NCGC00384858-01	390.146724	4.245710000000005	missing	nihnp	pluskal_nih_02P_E5_id
QJFJALJGKXGWFO-UHFFFAOYSA-N	QJFJALJGKXGWFO	COc1c(C2COc3c(C2=O)c(O)c2C=CC(C)(C)Oc2c3)ccc(O)c1CC=C(C)C	COc1c(C2COc3c(C2=O)c(O)c2C=CC(C)(C)Oc2c3)ccc(O)c1CC=C(C)C	SCHEMBL20960789	SCHEMBL20960789;NCGC00384865-01!5-hydroxy-7-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one;NCGC00384865-01	436.188589	2.6273100000000014	both	nihnp	pluskal_nih_02P_E5_id
XQVVKJRPJPGUHA-UHFFFAOYSA-N	XQVVKJRPJPGUHA	C=CC(C)(C)c1c(O)cc(OC)c(C2COc3c(C2=O)c(O)c2C=CC(C)(C)Oc2c3)c1	C=CC(C)(C)c1c(O)cc(OC)c(C2COc3c(C2=O)c(O)c2C=CC(C)(C)Oc2c3)c1	SCHEMBL20960822	SCHEMBL20960822;NCGC00384866-01	436.188589	2.582210000000001	both	nihnp	pluskal_nih_02P_E5_id
YFZSQPRYLBGYKE-FZFRBNDOSA-N	YFZSQPRYLBGYKE	COc1c(O)ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3o2)c1	COc1c(O)ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)c1	jaceoside	jaceoside;25474-11-7;CHEMBL515459;DTXSID30904224;NCGC00384867-01!5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00384867-01	492.126776	-2.1534999999999984	both	nihnp	pluskal_nih_02P_E5_id
PGQUPZCFLHXEHV-UHFFFAOYSA-N	PGQUPZCFLHXEHV	CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O	CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O	11-Anhydro-16-oxoalisol A	11-Anhydro-16-oxoalisol A;156338-93-1;CHEBI:181524;4,4,8,10,14-Pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione;NCGC00384869-01!4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione;NCGC00384869-01	486.334525	4.778700000000005	both	nihnp	pluskal_nih_02P_E5_id
DQBVFTJNUYZVQL-AJLBHKPASA-N	DQBVFTJNUYZVQL	CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O	Kaenpferol 3-xyloside 7-rhamnoside	Kaenpferol 3-xyloside 7-rhamnoside;32311-68-5;5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one;NCGC00384875-01!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one;NCGC00384875-01	564.147906	-2.862889999999998	both	nihnp	pluskal_nih_02P_E5_id
CRULJZWXPCYLAC-UHFFFAOYSA-N	CRULJZWXPCYLAC	CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2c(c(O)ccc2)C3O)C1	CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2c(c(O)ccc2)C3O)C1	Panglimycin C	Panglimycin C;6a,7,8-trihydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione;1005178-51-7;ACon1_001713;CHEBI:181777;DTXSID601347895;NCGC00180216-01;BRD-A82333187-001-01-6;NCGC00180216-02	328.131074	1.48677	both	nihnp	pluskal_nih_02P_E6_id
IQQUGRMXXJTLNW-KCJUWKMLSA-N	IQQUGRMXXJTLNW	CCCC(O)C(O)c1cc(OC)cc(=O)o1	CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1	(1'S,2'R)-LL-P880gamma	(1'S,2'R)-LL-P880gamma;CHEBI:181980;6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxypyran-2-one;NCGC00384874-01!6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxypyran-2-one;NCGC00384874-01	228.099774	1.2255699999999998	both	nihnp	pluskal_nih_02P_E6_id
SETOMNSAVMFIPE-ZGZVZRAASA-N	SETOMNSAVMFIPE	COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	NCGC00384881-02	NCGC00384881-02;NCGC00384881-02_C42H64O18_(3beta,5beta,9xi)-3-{[beta-D-Glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide;NCGC00384881-01	856.409265	-1.033199999999992	both	nihnp	pluskal_nih_02P_E6_id
KROVXXIIXUFKOO-NGJWAYPNSA-N	KROVXXIIXUFKOO	O=C(C=Cc1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)c2c1)OC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O	(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid	(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid;144608-09-3;Schizotenuin A;Shizotenuin A;(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid;NCGC00384882-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid;NCGC00384882-01	716.137735	-0.1201500000000003	both	nihnp	pluskal_nih_02P_E6_id
OCLJUQSRRLIINU-CBMLQZBESA-N	OCLJUQSRRLIINU	CC(C)CCC(O)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:181912	CHEBI:181912;(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00384883-01!(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00384883-01	470.236327	-3.185699999999996	both	nihnp	pluskal_nih_02P_E6_id
XWYXUMDVQIOAPR-UHFFFAOYSA-N	XWYXUMDVQIOAPR	CC(C)CC1NC(=O)C(CC(C)C)NC1=O	CC(C)CC1NC(=O)C(CC(C)C)NC1=O	1436-27-7	1436-27-7;2,5-Piperazinedione, 3,6-bis(2-methylpropyl)-;3,6-Diisobutyl-2,5-piperazinedione;3,6-bis(2-methylpropyl)piperazine-2,5-dione;cyclo(Leu-Leu);3,6-Diisobutylhexahydropyrazine-2,5-dione;Leucinimid;SCHEMBL163425;DTXSID60931962;2, 3,6-bis(2-methylpropyl)-;3,6-diisobutylpiperazine-2,5-dione;NSC241085;AKOS014213427;NSC 241085;NSC-241085;3,6-Diisobutyl-2,5-piperazinedione #;FT-0665373;(l,l)-cis-3,6-Diisobutylpiperazine-2,5-dione;3,6-bis-(2-methylpro-pyl)-piperazine-2,5-dione;2,5-Piperazinedione, 3,6-bis(2-methylpropyl)-, trans-;3,6-Bis(2-methylpropyl)-3,6-dihydropyrazine-2,5-diol;NCGC00384891-01	226.168128	1.0617999999999996	missing	nihnp	pluskal_nih_02P_E6_id
BQRISQXLSXCXSC-UHFFFAOYSA-N	BQRISQXLSXCXSC	O=C(O)CCCCCCCC(=O)OCC(O)CO	O=C(O)CCCCCCCC(=O)OCC(O)CO	9-(2,3-dihydroxypropoxy)-9-oxononanoic acid	9-(2,3-dihydroxypropoxy)-9-oxononanoic acid;109421-77-4;SCHEMBL1495261;CHEBI:177497;DTXSID501335902;AS-84873;NCGC00384903-01	262.141638	0.6980999999999999	missing	nihnp	pluskal_nih_02P_E6_id
XHCADAYNFIFUHF-TVKJYDDYSA-N	XHCADAYNFIFUHF	O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	Esculin	"Esculin;aesculin;531-75-9;Esculoside;Bicolorin;Enallachrome;(-)-Esculin;Crataegin;Escosyl;Esculine;6,7-Dihydroxycoumarin 6-glucoside;Esculetin 6-O-glucoside;Vitamin C2;Esculetin 6-beta-D-glucoside;6,7-Dihydroxycoumarin-6-O-glucoside;Aesculinum;6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin;CHEBI:4853;7-Hydroxy-6-cumarinyl-glucosid;NSC-26665;7-hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one;6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one;1Y1L18LQAF;DTXSID7045318;7-Hydroxy-6-glucosyloxy-2H-chromene;Venoplant;66778-17-4;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one;ESCULOSIDE [JAN];7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside;6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one;Aesculetin glukosid;6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one;7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy- 6-(hydroxymethyl)-2-tetrahydropyranyl]oxy}-2-chromenone;UNII-1Y1L18LQAF;Schillerstoff;Esculina;CCRIS 5724;SR-01000633930;2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-;esculetin glukosid;NCGC00016491-01;CAS-531-75-9;Aesculin (Esculin);EINECS 208-517-5;7-Hydroxy-6-glucosyloxy-2H-chromen;NSC 26665;Spectrum_000361;ESCULIN [INCI];ESCULIN [MI];Spectrum2_000576;Spectrum3_000731;Spectrum4_001923;Spectrum5_000845;AESCULINUM [HPUS];Esculetin 6-b-D-glucoside;SCHEMBL2893;ESCULOSIDE [WHO-DD];BSPBio_002282;KBioGR_002266;KBioSS_000841;DivK1c_000956;SPECTRUM1500901;SPBio_000392;CHEMBL482581;DTXCID5025318;BCBcMAP01_000202;Esculetin 6-.beta.-D-glucoside;HMS502P18;KBio1_000956;KBio2_000841;KBio2_003409;KBio2_005977;KBio3_001502;NINDS_000956;HMS1921M16;2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-;EX-A6781;HY-N0188;Tox21_110453;BDBM50480261;CCG-38501;MFCD00006879;s2258;AKOS015895151;DB13155;SDCCGMLS-0066653.P001;IDI1_000956;SMP1_000008;NCGC00094874-04;CS-0007892;7-Hydroxycoumarin-6-yl beta-D-Glucopyranoside;C09264;EN300-116211;6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-cumarin;A829428;Q376432;SR-01000633930-1;SR-01000633930-3;BRD-K51742987-001-02-3;BRD-K51742987-002-02-1;Esculin, European Pharmacopoeia (EP) Reference Standard;Z1494829512;7-hydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one;""7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one hydrate;Esculin Sesquihydrate"";7OU;NCGC00094874-06"	340.079432	-1.77605	both	nihnp	pluskal_nih_02P_E7_id
SOEDEYVDCDYMMH-UHFFFAOYSA-N	SOEDEYVDCDYMMH	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2c1ccc(O)c2	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2c1ccc(O)c2	Robinetin	Robinetin;490-31-3;3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one;Norkanugin;5-Hydroxyfisetin;5-Deoxymyricetin;4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-;3,3',4',5',7-Pentahydroxyflavone;3,7,3',4',5'-pentahydroxyflavone;3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;NSC 407331;NSC 656274;NSC-407331;KJ6DBC4U7E;FLAVONE, 3,3',4',5',7-PENTAHYDROXY-;3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-benzopyrone;CHEBI:8876;CHEMBL170405;NSC656274;NSC-656274;4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl);CCRIS 7520;EINECS 207-709-6;UNII-KJ6DBC4U7E;BRN 0308905;3,7,3',4',5'-Pentahydroxuflavone;5-18-05-00562 (Beilstein Handbook Reference);SCHEMBL217743;3,7-Dihydroxy-2-(3,4,5-trihydroxy-phenyl)-chromen-4-one;DTXSID30197654;HY-N1347;3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one;BDBM50033767;LMPK12111577;MFCD00016783;NSC407331;AKOS016009494;Flavone,3',4',5',7-pentahydroxy-;CCG-208323;NCGC00163615-01;AS-81054;3,7,3'',4'',5''-Pentahydroxyflavone;3,3'',4'',5'',7-pentahydroxy flavone;CS-0016755;FT-0724738;E87017;WLN: T66 BO EVJ CR CQ DQ EQ& DQ IQ;A871845;SR-05000002311;Bis[3,5-bis(trifluoromethyl)phenyl]-phosphine oxide;SR-05000002311-2;Q27108166;NCGC00163615-02	302.042653	-0.2326	positive	nihnp	pluskal_nih_02P_E7_id
PIFFQYJYNWXNGE-UHFFFAOYSA-N	PIFFQYJYNWXNGE	CC(=O)c1c(O)c(C(C)=O)c(O)cc1O	CC(=O)c1c(O)c(C(C)=O)c(O)cc1O	2,4-Diacetylphloroglucinol	2,4-Diacetylphloroglucinol;2161-86-6;1-(3-acetyl-2,4,6-trihydroxyphenyl)ethan-1-one;diacetylphloroglucinol;1-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone;CHEBI:78688;PHLOROGLUCINOL, DIACETYL-;8XV4YYO3WN;1,1'-(2,4,6-trihydroxy-1,3-phenylene)diethanone;2,4-Diacetyl Phloroglucinol;CHEMBL276139;IPO 15474FS;1-(3-acetyl-2,4,6-trihydroxy-phenyl)ethanone;1,1'-(2,4,6-Trihydroxy-1,3-phenylene)bisethanone;Ethanone, 1,1'-(2,4,6-trihydroxy-1,3-phenylene)bis-;DAPG;BRN 1881572;UNII-8XV4YYO3WN;MLS000877011;MEGxm0_000280;SCHEMBL1258932;ACon1_000673;DTXSID10175995;HMS2271L07;BDBM50456593;MFCD00100483;AKOS022649955;5-acetyl-2,4,6-trihydroxyacetophenone;1,5-diacetyl-2,4,6-trihydroxybenzene;2,4,6-trihydroxy-1,3-diacetylbenzene;NCGC00169471-01;SMR000440689;DB-025479;HY-118448;CS-0065976;FT-0609960;C21896;4-08-00-03374 (Beilstein Handbook Reference);A815534;J-014184;Q4596777;1,1-(2,4,6-trihydroxy-1,3-phenylene)bis-ethanone;NCGC00169471-02	210.052823	-0.28805	negative	nihnp	pluskal_nih_02P_E7_id
WGPOPPKSQRZUTP-UHFFFAOYSA-N	WGPOPPKSQRZUTP	CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3	CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3	1,3,6,8-Tetrahydroxy-2-(1-hydroxyhexyl)anthraquinone	1,3,6,8-Tetrahydroxy-2-(1-hydroxyhexyl)anthraquinone;1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)-9,10-anthraquinone;SCHEMBL3272066;CHEBI:64522;DTXSID50973614;1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthracene-9,10-dione;HB3790;BS-1345;Q27133332;NCGC00384898-01!1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthracene-9,10-dione;NCGC00384898-01	372.120903	0.7749099999999995	both	nihnp	pluskal_nih_02P_E7_id
ZRZWBWPDBOVIGQ-KJTCOYJYSA-N	ZRZWBWPDBOVIGQ	CN1C(=O)C2(Cc3cn(C45CC67SSC(CO)(C(=O)N6C4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSC1(CO)C(=O)N2C	CN1C(=O)[C@]2(Cc3cn([C@@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C	NCGC00384909-01!	NCGC00384909-01!;NCGC00384909-01	710.110967	0.9550499999999996	positive	nihnp	pluskal_nih_02P_E7_id
XXKJBDTZZBQBCP-UHFFFAOYSA-N	XXKJBDTZZBQBCP	COC1=C(O)c2c(O)c3c(OC(C)C3(C)C)c3c2c(c(O)cc3C)C1=O	COC1=C(O)c2c(O)c3c(OC(C)C3(C)C)c3c2c(c(O)cc3C)C1=O	(+/-)-Deoxyherqueinone	(+/-)-Deoxyherqueinone;Deoxyherqueinone, (+/-)-;19D05429DK;4H-Phenaleno(1,2-b)furan-4-one, 8,9-dihydro-3,6,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-;66140-67-8;UNII-19D05429DK;NCGC00384910-01	356.125988	1.65273	both	nihnp	pluskal_nih_02P_E7_id
ACRIYYKEWCXQOS-XAYOXWHSSA-N	ACRIYYKEWCXQOS	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)c(O)c2	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2	Isovitexin 2''-O-arabinoside	Isovitexin 2''-O-arabinoside;53382-71-1;Isovitexin2''-O-arabinoside;6-((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;CHEMBL4633520;CHEBI:75435;DTXSID201308592;HY-N5114;MS-30223;Isovitexin 2''-O-alpha-L-arabinopyranoside;CS-0032429;NCGC00384911-01	564.147906	-2.795489999999999	both	nihnp	pluskal_nih_02P_E7_id
IMEYGBIXGJLUIS-UHFFFAOYSA-N	IMEYGBIXGJLUIS	COc1c(OC)c(O)c2c(=O)cc(-c3cc(O)c(O)cc3)oc2c1	COc1c(OC)c(O)c2c(=O)cc(-c3cc(O)c(O)cc3)oc2c1	Cirsiliol	"Cirsiliol;34334-69-5;6,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE;3',4',5-Trihydroxy-6,7-dimethoxyflavone;6,7-Dimethoxy-5,3',4'-trihydroxyflavone;2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one;8W4Y5JK3XE;CHEMBL72637;CHEBI:3719;3',4',5-trihydroxy-6,7-dimethoxy-flavone;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-;2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one;2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one;UNII-8W4Y5JK3XE;SCHEMBL1614677;6-methoxyluteolin 7-methyl ether;DTXSID60187907;BCP28925;BDBM50025321;LMPK12111227;MFCD00210577;AKOS025287589;MS-24955;5,3',4'-trihydroxy-6,7-dimethoxyflavone;HY-110399;6,7-Dimethoxy-5',3',4'-trihydroxyflavone;CS-0040434;FT-0620861;5,3'',4''-Trihydroxy-6,7-dimethoxyflavone;E80755;3',4',5-TRIHYDROXY-6,7-DIMETHOXY FLAVONE;Q27106177;2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one;""6-Hydroxyluteolin-6,7-dimethyl ether; 6-Methoxyluteolin 7-methyl ether; Crisiliol"";NCGC00385220-01"	330.073953	0.3734	both	nihnp	pluskal_nih_02P_E7_id
OVSQVDMCBVZWGM-DTGCRPNFSA-N	OVSQVDMCBVZWGM	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Hyperoside	Hyperoside;Hyperin;482-36-0;Hyperosid;Quercetin 3-galactoside;Hyperozide;Quercetin-3-O-galactoside;Quercetin-3-galactoside;Quercetin 3-D-galactoside;Hyperasid;Jyperin;Quercetin 3-O-beta-D-galactopyranoside;Quercetin 3-beta-D-galactopyranoside;quercetin 3-O-galactoside;NSC 407304;CHEMBL251254;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;CHEBI:67486;8O1CR18L82;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Quercetin 3-.beta.-D-galactopyranoside;2-(3,4-Dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one;Isoquercitrin;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(.beta.-D-galactopyranosyloxy)-5,7-dihydroxy-;quercetin galactoside;2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one;QUERCETIN 3-B-D-GALACTOSIDE;MFCD00016933;UNII-8O1CR18L82;CCRIS 9339;p Hyperin;quercetin 3-O-beta-D-glucopyranoside;NSC-407304;Quercetin 3-O-.beta.-D-galactopyranoside;Hyperin,(S);EINECS 207-580-6;HYPEROSIDE [USP-RS];BIDD:PXR0057;3,3',4',5,7-Pentahydroxyflavone 3-D-galactoside;MLS000759538;2-yloxy)-4H-chromen-4-one;jm5b01461, Compound 84;MEGxp0_000392;SCHEMBL1250514;ACon1_000623;Quercetin 3-O-beta-D-galactoside;BDBM429266;DTXSID501028789;HMS2051H17;HY-N0452;quercetin 3-O--D-galactopyranoside;BDBM50241367;s5453;AKOS015896780;6-(hydroxymethyl)tetrahydro-2H-pyran-;CCG-100970;NC00220;NCGC00168902-03;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one;AS-56199;SMR000466394;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;QUERCETIN 3-O-.BETA.-D-GALACTOSIDE;CS-0008982;Quercetin 3-D-galactoside, >=97.0% (HPLC);AB00639910-03;3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-;Hyperoside, primary pharmaceutical reference standard;Q-100530;Q5242815;BRD-K84955386-001-01-1;3-O-b-D-Galactopyranosyloxy-3',4',5,7-tetrahydroxyflavone;HYPEROSIDE (CONSTITUENT OF ST. JOHN'S WORT) [DSC];Hyperoside, United States Pharmacopeia (USP) Reference Standard;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hexopyranoside #;2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-((2S,4R,5R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one;2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-;J6O	464.095476	-2.7594999999999987	both	nihnp	pluskal_nih_02P_E8_id
QRFDENJATPJOKG-KPKJPENVSA-N	QRFDENJATPJOKG	COc1ccc(C(O)CNC(=O)C=Cc2ccccc2)cc1	COc1ccc(C(O)CNC(=O)/C=C/c2ccccc2)cc1	Aegelin	Aegelin;AEGELINE;456-12-2;N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide;(+/-)-Aegeline;60T59LN3SG;(E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide;N-[2-hydroxy-2(4-methoxyphenyl) ethyl]-3-phenyl-2-propenamide;(2E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide;(+-)-Aegeline;(+-)-Egeline;UNII-60T59LN3SG;MFCD00048045;EGELINE;EGELINE [USP-RS];MEGxp0_001339;ACon1_000768;DTXSID101318019;AMY36792;N-(2-hydroxy-2(4-methoxyphenyl)ethyl)-3-phenyl-2-propenamide;N-(2-Hydroxy-2(4-methoxyphenyl)ethyl)-3-phenyl-2-propenamide, (E)-;AKOS022174795;CS-W022896;HY-W042156;NCGC00169378-01;N-Cinnamoyl-?-Hydroxy-4-methoxyphenyl-aethylamin;J-523534;BRD-A95848471-001-01-3;Q27263252;(E)-N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]cinnamamide;2-Propenamide, N-(2-hydroxy-2-(4-methoxyphenyl)ethyl)-3-phenyl-, (E)-;2-PROPENAMIDE, N-(2-HYDROXY-2-(4-METHOXYPHENYL)ETHYL)-3-PHENYL-, (E)-(+/-)-;NCGC00169378-02!(E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide;NCGC00169378-02	297.136493	1.98637	positive	nihnp	pluskal_nih_02P_E8_id
QTIXOFRUBMRMTF-UHFFFAOYSA-N	QTIXOFRUBMRMTF	Cc1c2cc(CC(C)O)oc(=O)c2cc(O)c1	Cc1c2cc(CC(C)O)oc(=O)c2cc(O)c1	7-hydroxy-3-(2-hydroxy-propyl)-5-methyl-isochromen-1-one	7-hydroxy-3-(2-hydroxy-propyl)-5-methyl-isochromen-1-one;MEGxm0_000214;CHEMBL3437594;ACon1_001460;CHEBI:182555;BRD-A43578001-001-01-8;7-hydroxy-3-(2-hydroxypropyl)-5-methylisochromen-1-one;NCGC00180483-02!7-hydroxy-3-(2-hydroxypropyl)-5-methylisochromen-1-one;NCGC00180483-02	234.089209	1.62996	both	nihnp	pluskal_nih_02P_E8_id
RIPKCRCUFJSKKD-UHFFFAOYSA-N	RIPKCRCUFJSKKD	CC(=O)OC1CCC2(C)C(COc3cc4c(cc3)ccc(=O)o4)C(C)(O)CCC2C1(C)C	CC(=O)OC1CCC2(C)C(COc3cc4c(cc3)ccc(=O)o4)C(C)(O)CCC2C1(C)C	3-O-Acetylepisamarcandin	3-O-Acetylepisamarcandin;[6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate;61490-18-4;Oprea1_566144;MLS000566510;CHEMBL1478000;SCHEMBL17305077;CHEBI:175560;HMS2182M23;AKOS000730694;AKOS030483389;SMR000174097;AB00535505-07;Acetic acid 6-hydroxy-1,1,4a,6-tetramethyl-5-(2-oxo-2H-chromen-7-yloxymethyl)-decahydro-naphthalen-2-yl ester;NCGC00270979-03![6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate;NCGC00270979-02	442.235539	4.716060000000004	missing	nihnp	pluskal_nih_02P_E8_id
SPOAVFOKSZPUQS-SFQUDFHCSA-N	SPOAVFOKSZPUQS	CC(C)=CCCC(C)=CCc1c2OC(c3ccccc3)CC(=O)c2c(O)cc1O	CC(C)=CCC/C(C)=C/Cc1c2OC(c3ccccc3)CC(=O)c2c(O)cc1O	5,7-Dihydroxy-8-C-geranylflavanone	5,7-Dihydroxy-8-C-geranylflavanone;5,7-Dihydroxy-8-geranylflavanon;CHEBI:185844;LMPK12140170;5,7-Dihydroxy-8-[(E)-3,7-dimethyl-2,6-octadienyl]flavanone;8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;NCGC00385216-01!8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;NCGC00385216-01	392.198759	4.488140000000006	negative	nihnp	pluskal_nih_02P_E8_id
FLSOTPIEFVBPBU-LDBVRRDLSA-N	FLSOTPIEFVBPBU	COc1cc(-c2cc(=O)c3c(cc(O)cc3OC3OC(CO)C(O)C(O)C3O)o2)cc(OC)c1O	COc1cc(-c2cc(=O)c3c(cc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc(OC)c1O	Tricin 5-glucoside	Tricin 5-glucoside;32769-00-9;tricin 5-O-beta-D-glucopyranoside;7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;3',5'-Dimethoxy-4',7-dihydroxy-5-(beta-D-glucopyranosyloxy)flavone;5-glucosyltricin;5-Glc tricin;5-O-glucosyltricin;tricin 5-beta-glucoside;5-O-beta-glucosyltricin;5-O-beta-D-glucosyltricin;tricin 5-beta-D-glucoside;tricin 5-O-beta-D-glucoside;5-O-beta-D-glucopyranosyltricin;CHEMBL1224897;SCHEMBL23814999;CHEBI:131775;DTXSID801306499;Tricin 5-glucoside, >=95% (LC/MS-UV);Q63392827;7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-5-yl beta-D-glucopyranoside;NCGC00385218-01	492.126776	-2.153499999999998	both	nihnp	pluskal_nih_02P_E8_id
VOTMSYBBJIFRQZ-SGMWDQPPSA-N	VOTMSYBBJIFRQZ	O=C(C=Cc1cc(O)c(O)cc1)OC1C=C(C(=O)O)OC(C(=O)O)C1OC(=O)C=Cc1cc(O)c(O)cc1	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1	CHEMBL4451819	CHEMBL4451819;NCGC00385232-01!(2S,3R,4R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid;NCGC00385232-01	528.090391	-0.44796	both	nihnp	pluskal_nih_02P_E8_id
QDDILOVMGWUNGD-UHFFFAOYSA-N	QDDILOVMGWUNGD	COc1c(O)ccc(CC(C)C(C)Cc2cc3c(cc2)OCO3)c1	COc1c(O)ccc(CC(C)C(C)Cc2cc3c(cc2)OCO3)c1	Anwulignan	Anwulignan;Calophyn;4-[4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol;FT-0696054;FT-0697283;4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenol;4-[4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol;4-((2S,3R)-4-(benzo[d][1,3]dioxol-5-yl)-2,3-dimethylbutyl)-2-methoxyphenol;Phenol, 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxy-, [S-(R*,S*)]-;NCGC00385255-01	328.167459	2.2278400000000005	missing	nihnp	pluskal_nih_02P_E8_id
FCANTWZHYAQEKU-NPEBDZLFSA-N	FCANTWZHYAQEKU	CC(=O)OC(C)C1C(C)(O)CC(=O)C23OC12C(=O)c1c(c(O)c(-c2c(O)c4c(cc2)C(=O)C25OC2(C(=O)CC(C)(O)C5C(C)OC(C)=O)C4O)cc1)C3O	CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1c(c(O)c(-c2c(O)c4c(cc2)C(=O)[C@]25O[C@]2(C(=O)C[C@](C)(O)[C@@H]5[C@@H](C)OC(C)=O)[C@@H]4O)cc1)[C@H]3O	30438-09-6	30438-09-6;MEGxm0_000299;ACon1_001563;NCGC00180378-02! [IIN-based: Match];[(1R)-1-[(1R,2R,10R,11S,12S)-5-[(1R,2R,10R,11S,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-11-yl]ethyl] acetate;NCGC00180378-02	750.215985	-0.7006799999999984	both	nihnp	pluskal_nih_02P_E9_id
UIDGLYUNOUKLBM-ZLADREHTSA-N	UIDGLYUNOUKLBM	COc1c(O)ccc(-c2c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1	107740-46-5	107740-46-5;Isorhamnetin 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside;5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;i-Rha-gal;Isorhamnetin 3-robinobioside;Isorhamnetin-Rha-Gal;MEGxp0_000109;CHEMBL4536358;SCHEMBL15773535;ACon0_001014;ACon1_000130;DTXSID70148226;NCGC00180851-01;Isorhamnetin-3-Galactoside-6''-Rhamnoside;BRD-K30788832-001-01-1;Q63395232;4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-;NCGC00180851-02	624.169035	-3.6046999999999976	both	nihnp	pluskal_nih_02P_E9_id
AADNEQWIZKTMBL-UHFFFAOYSA-N	AADNEQWIZKTMBL	COc1c2ccoc2ccc1C(=O)CC(OC)c1ccccc1	COc1c2ccoc2ccc1C(=O)CC(OC)c1ccccc1	Ovalitenin B	Ovalitenin B;Ovalitnin B;64280-21-3;CHEBI:188338;LMPK12120583;3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropan-1-one;3-methoxy-1-(4-methoxy-1-benzouran-5-yl)-3-phenylpropan-1-one;NCGC00347497-02	310.120509	3.401650000000002	positive	nihnp	pluskal_nih_02P_E9_id
PICOUNAPKDEPCA-UHFFFAOYSA-N	PICOUNAPKDEPCA	COc1c(O)cc2CC(C)C(C)Cc3cc(O)c(OC)c(OC)c3-c2c1OC	COc1c(O)cc2CC(C)C(C)Cc3cc(O)c(OC)c(OC)c3-c2c1OC	Gomisin J	Gomisin J;1,2,11,12-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-3,10-diol;3,4,15,16-Tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol;CHEBI:181529;HY-N0385;AS-83226;NCGC00385217-01!;CS-0008925;A867497;B0005-447195;(6R,7S,12aS)-5,6,7,8-Tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyldibenzo[a,c]cyclooctene-3,10-diol;NCGC00385217-01	388.188589	0.9061	missing	nihnp	pluskal_nih_02P_E9_id
NFOCYHUCMXEHDG-WEVVVXLNSA-N	NFOCYHUCMXEHDG	COC(=O)C1c2c(C=CC(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1	COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1	Monomethyl lithospermate	Monomethyl lithospermate;NCGC00385236-01!3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid;NCGC00385236-01	552.126776	-0.1361000000000001	both	nihnp	pluskal_nih_02P_E9_id
YBDIZQWDBBOOFB-GOTSBHOMSA-N	YBDIZQWDBBOOFB	O=C1CC(c2ccc(O)cc2)Oc2c1c(O)c(-c1c3OC(c4ccc(O)cc4)CC(=O)c3c(O)cc1O)c(O)c2	O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)c(-c1c3O[C@H](c4ccc(O)cc4)CC(=O)c3c(O)cc1O)c(O)c2	Rhusflavone	Rhusflavone;(2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;53060-72-3;DTXSID201346726;Rhusflavanone, >=95% (LC/MS-ELSD);NCGC00385250-01	542.121297	0.7020599999999997	both	nihnp	pluskal_nih_02P_E9_id
YSORAXGDTRAEMV-CGXGPNJMSA-N	YSORAXGDTRAEMV	O=C1CC(c2cc(O)c(O)cc2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc(O)c12	O=C1C[C@@H](c2cc(O)c(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	(2S)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid	(2S)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid;(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosiduronic acid;CHEBI:65859;Q27134351;(2S)-3',4',5-Trihydroxy-7-(beta-D-glucopyranuronosyloxy)flavanone;(2S,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;NCGC00385251-01!(2S,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;NCGC00385251-01	464.095476	-2.640569999999998	both	nihnp	pluskal_nih_02P_E9_id
MYQAATJJIDGOMQ-AYPBNUJASA-N	MYQAATJJIDGOMQ	C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2(O)C3=O)O1	C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	dabinol	dabinol;Dalbinol;41993-79-7;12A-Hydroxyamorphigenin;12Abeta-Hydroxyamorphigenin;CHEMBL465761;DTXSID40904836;(1R,6R,13R)-13-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;NCGC00385261-01	426.131468	-0.6964799999999991	positive	nihnp	pluskal_nih_02P_E9_id
GHCZYXUOYFOXIP-UHFFFAOYSA-N	GHCZYXUOYFOXIP	CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3cc(O)c(O)cc3)c(=O)c2c1O	CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3cc(O)c(O)cc3)c(=O)c2c1O	pomiferin	pomiferin;572-03-2;CHEBI:8329;NSC5113;NSC-5113;74YIS40APM;MLS002701889;3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-4H,8H-pyrano[2,3-f]chromen-4-one;4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-;UNII-74YIS40APM;3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one;Spectrum_000295;AI3-22130;3'-HYDROXYOSAJIN;POMIFERIN [INCI];Spectrum2_000799;Spectrum3_000685;Spectrum4_001808;Spectrum5_000515;NCIStruc1_001168;NCIStruc2_001049;BSPBio_002409;KBioGR_002419;KBioSS_000775;SPECTRUM201580;DivK1c_000996;SPBio_000938;CHEMBL393136;SCHEMBL8059171;HMS503G13;KBio1_000996;KBio2_000775;KBio2_003343;KBio2_005911;KBio3_001629;DTXSID00205831;NCI5113;NINDS_000996;HMS1923A09;HY-N4315;BDBM50476976;CCG-36078;CCG-37331;LMPK12050244;NCGC00013053;AKOS037515007;SDCCGMLS-0066466.P001;IDI1_000996;NCGC00013053-02;NCGC00013053-03;NCGC00013053-04;NCGC00013053-05;NCGC00013053-06;NCGC00095220-01;NCGC00095220-02;NCGC00095220-03;NCGC00178667-01;3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4H,8H-pyrano(2,3-h)chromen-4-one;NCI60_004233;SMR001565475;CS-0032736;SR-05000002658;SR-05000002658-1;BRD-K50660510-001-04-0;Q25323752;3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4H,8H- pyrano[2,3-h]chromen-4-one;4H,2-b:3,4-b']dipyran-4-one, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-;4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 3-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-8,8-DIMETHYL-6-(3-METHYL-2-BUTEN-1-YL)-;NCGC00013053-07	420.157288	3.4020900000000034	both	nihnp	pluskal_nih_02P_E10_id
NKDFYOWSKOHCCO-MQMWGCQISA-N	NKDFYOWSKOHCCO	CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C	Ecdysterone	Ecdysterone;(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;SR-01000758986;bet.-Ecdysone;20beta-hydroxyecdysone;MLS000876951;MEGxp0_001058;CHEMBL2354392;SCHEMBL14733261;ACon0_000426;ACon1_000053;CHEBI:183878;HMS2270K10;NCGC00168839-01;SMR000440684;SR-01000758986-3;SR-01000758986-4;BRD-A50090566-001-01-1;2bet.,3bet.,14alp.,20bet.,22,25-Hexahydroxy-7-cholesten-6-one;NCGC00168839-02	480.308704	1.854	both	nihnp	pluskal_nih_02P_E10_id
CWVRJTMFETXNAD-NXLLHMKUSA-N	CWVRJTMFETXNAD	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	Neochlorogenic acid	Neochlorogenic acid;906-33-2;5-O-Caffeoylquinic acid;Neochlorogenate;CHEBI:16384;trans-Neochlorogenic acid;(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;5-O-(trans-3,4-Dihydroxycinnamoyl)-D-quinic acid;trans-5-O-Caffeoylquinic acid;CHEMBL249450;O4601UER1Z;trans-5-O-caffeoyl-D-quinic acid;5-Caffeoylquinic acid;caffeoylquinic acid;trans-5-O-caffeoyl-D-quinate;(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;5-Caffeylquinic acid;5-O-caffeoyl quinic acid;3-CQA;(E)-Neochlorogenic Acid;UNII-O4601UER1Z;Nochlorogenic acid;neochlorogenic_acid;Neochlorogenic-acid;EINECS 212-997-1;MFCD10566639;Quinic acid, 5-caffeoyl-, E-;SCHEMBL13567302;SCHEMBL18317299;ACon1_000392;DTXSID301347903;HMS3886H18;202650-88-2;HY-N0722;3-O-(E)-CAFFEOYLQUINIC ACID;BDBM50163308;s9136;AKOS015901853;AC-6061;CCG-268077;CS-3770;Neochlorogenic acid, analytical standard;NCGC00169121-01;NCGC00169121-02;(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid;AS-75008;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-;N1155;C17147;Q-100887;Q6992128;656B3E48-4F1F-4FC8-A3B2-B0FADAB84AF5;Neochlorogenic acid, from Lonicera japonica, >=98.0% (HPLC);NEOCHLOROGENIC ACID (CONSTITUENT OF ST. JOHN'S WORT) [DSC];(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid;(1R-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.))-3-((3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL)OXY)-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID;(1R-(1alpha,3alpha,4alpha,5beta))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid;1,3beta,4alpha-Trihydroxy-5alpha-(3,4-dihydroxycinnamoyloxy)cyclohexane-1beta-carboxylic acid;342811-68-1;CYCLOHEXANECARBOXYLIC ACID, 3-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1R,3R,4S,5R)-;CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.(E),4.ALPHA.,5.BETA.))-;CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.))-;Cyclohexanecarboxylic acid,3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1R,3R,4S,5R)-	354.095082	-1.6254300000000002	negative	nihnp	pluskal_nih_02P_E10_id
JBFOLLJCGUCDQP-ZFORQUDYSA-N	JBFOLLJCGUCDQP	O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	29741-09-1	29741-09-1;Apigenin 7-glucuronide;Apigenin-7-glucuronide;Apigenin 7-O-glucuronide;Scutellarin A;apigenin-7-o-glucuronide;2CQ5KB3CH0;CHEMBL254213;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid;Apigenin 7-O-.beta.-D-glucuronide;(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid;Apigenin 7-beta-glucuronide;apigenin-7-O-beta-D-glucuronide;Apigenin 7-O-beta-D-glucuronide;Apigenin-7-O-beta-D-glucuronoside;Apigenin 7-O-beta-D-glucuronopyranoside;UNII-2CQ5KB3CH0;MEGxp0_000795;SCHEMBL2400851;ACon1_001025;DTXSID10183893;CHEBI:181620;apigenin-7-O-betaD-glucuronic acid;HY-N1454;BDBM50241345;MFCD23699539;AKOS016011643;NCGC00169746-01;BS-49735;CS-0016900;FT-0698185;F17702;Apigenin 7-glucuronide, >=95% (LC/MS-ELSD);Apigenin 7-O-glucuronide, primary pharmaceutical reference standard;4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranuronosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-;beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid;BENZOPYRAN-7-YL, .BETA.-D- (8CI) 5-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID;beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl);GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-2-(P-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL, .BETA.-D-;NCGC00169746-02	446.084911	-1.1535800000000005	both	nihnp	pluskal_nih_02P_E10_id
OZEIRJMOKXRLCR-AXDKOMKPSA-N	OZEIRJMOKXRLCR	OCC1(O)COC(Oc2cc(O)c3CC(O)C(c4cc(O)c(O)cc4)Oc3c2)C1O	OC[C@@]1(O)CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@@H](c4cc(O)c(O)cc4)Oc3c2)[C@@H]1O	Catechin 7-O-apiofuranoside	Catechin 7-O-apiofuranoside;81905-13-7;(2R,3S)-7-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)chroman-3,5-diol;(2R,3S)-7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol;Catechin 7-apioside;(+)-Catechin 7-apiofranoside;CHEBI:169092;LMPK12020058;NCGC00385223-01!(2R,3S)-7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol;NCGC00385223-01	422.121297	-2.7615699999999976	negative	nihnp	pluskal_nih_02P_E10_id
KZMZTZKFLKRTMB-QSUZLTIMSA-N	KZMZTZKFLKRTMB	COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O	COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O	SCHEMBL21284519	SCHEMBL21284519;2',5-Dihydroxy-6-methoxy-7-(beta-D-glucurono pyranosyloxy)flavone;NCGC00385228-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid;NCGC00385228-01	476.095476	-1.6073899999999974	both	nihnp	pluskal_nih_02P_E10_id
OUYDFTJZSVOQJE-QQXREOSWSA-N	OUYDFTJZSVOQJE	CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)C=Cc5ccc(O)cc5)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	[(2S,3R,4S,5R,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	[(2S,3R,4S,5R,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;173268-25-2;4',5-Dihydroxy-3-[(2-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-7-[[3-O-beta-D-glucopyranosyl-2-O-(4-hydroxy-trans-cinnamoyl)-beta-D-glucopyranosyl]oxy]flavone;NCGC00385260-01	1064.300897	-6.40080999999998	both	nihnp	pluskal_nih_02P_E10_id
UQUYXFBISSCISA-BUHFOSPRSA-N	UQUYXFBISSCISA	CCC(C)=CC(=O)OC1C(OC2(C)CCC3C(C4C(C)CCC42)C3(C)C)OC(C)C(O)C1O	CC/C(C)=C/C(=O)OC1C(OC2(C)CCC3C(C4C(C)CCC42)C3(C)C)OC(C)C(O)C1O	CHEBI:182833	CHEBI:182833;NCGC00385264-02;[4,5-dihydroxy-6-methyl-2-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]oxan-3-yl] (E)-3-methylpent-2-enoate;NCGC00385264-02_C27H44O6_1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-yl 6-deoxy-2-O-[(2E)-3-methyl-2-pentenoyl]-beta-L-galactopyranoside;NCGC00385264-01	464.313789	4.224700000000006	missing	nihnp	pluskal_nih_02P_E10_id
RNWHJFUXZQBBLK-UHFFFAOYSA-N	RNWHJFUXZQBBLK	CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O	CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O	DITERPENE DERIV 329	DITERPENE DERIV 329;5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid;NSC369860;MLS000863608;MEGxp0_001481;CHEMBL1567392;ACon1_000052;CHEBI:181857;HMS2270N24;NSC-369860;NCGC00168840-01;SMR000440766;3-Clerodene-2,15-diol, 15-Carboxylic acid, 2-keton;BRD-A68453468-001-01-0;NCGC00168840-03	320.235145	4.855200000000004	positive	nihnp	pluskal_nih_02P_E11_id
JMBINOWGIHWPJI-UNSOMVRXSA-N	JMBINOWGIHWPJI	CC1OC(OC2C(O)C(OCCc3cc(O)c(O)cc3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Forsythoside B	Forsythoside B;81525-13-5;[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;ForsythosideB;Forsythoside-B;MEGxp0_000314;ACon1_000521;GTPL10303;DTXSID101317304;HMS3886D20;HY-N0029;s9184;AKOS027250812;CCG-270442;CS-6503;NCGC00169000-01;AS-56592;(2R,3R,4R,5R,6R)-2-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate;3,4-Dihydroxyphenethyl 6-O-D-apio-beta-D-furanosyl-4-O-[3-(3,4-dihydroxyphenyl)propenoyl]-3-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside;NCGC00169000-02	756.247679	-4.510059999999985	both	nihnp	pluskal_nih_02P_E11_id
KMOUJOKENFFTPU-QNDFHXLGSA-N	KMOUJOKENFFTPU	O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12	O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	578-74-5	"578-74-5;Apigetrin;COSMOSIIN;Apigenin 7-glucoside;Cosmosioside;Cosmosiine;Apigenin 7-O-beta-D-glucoside;APIGENIN-7-GLUCOSIDE;Cosmetin;Cosemetin;Cosmoside;Apigenin-7-O-glucoside;Apigenin 7-O-glucoside;Apigenin 7-O-beta-D-glucopyranoside;NSC-407303;7OF2S66PCH;Thalictiin;5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;CHEBI:16778;7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone;7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;Apigenin 7-beta-D-glucoside;5-Hydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside;UNII-7OF2S66PCH;apigenin 7-O-beta-glucoside;Apigenin 7-O-.beta.-D-glucoside;Cosmociin;7-O-(.beta.-D-Glucosyl)apigenin;7-O-(beta-D-Glucosyl)apigenin;Apigenin 7-O-.beta.-D-glucopyranoside;Apigenin, 7-beta-D-glucopyranoside;EINECS 209-430-5;NSC 407303;Spectrum_000176;SpecPlus_000927;APIGETRIN [MI];Spectrum2_001752;Spectrum3_001249;Spectrum4_001741;Spectrum5_000562;4-ethynyl-1,1-biphenyl;apigenin 7-O--D-glucoside;7-O-beta-D-Glucosylapigenin;BSPBio_002758;KBioGR_002182;KBioSS_000656;SPECTRUM211950;DivK1c_007023;SCHEMBL146404;7-O-beta-D-glucosyl-apigenin;SPBio_001884;Apigenin-7-O-|A-D-glucoside;Apigenin 7-beta-glucopyranoside;CHEMBL487017;MEGxp0_001431;KBio1_001967;KBio2_000656;KBio2_003224;KBio2_005792;KBio3_002258;4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-;Apigenin 7-O-beta-glucopyranoside;Apigenin-7-O-b-D-glucopyranoside;7-O-beta-D-Glucopyranosylapigenin;DTXSID401028774;HMS1923E03;Apigetrin(Apigenin-7-O-glucoside);HY-N0578;BDBM50378582;CCG-38803;MFCD00016787;s9125;AKOS025117305;APIGENIN-7-GLUCOSIDE [USP-RS];Apigenin-7-O-.beta.-D-glucopyranoside;CS-5931;APIGENIN-7-O-| cent-D-GLUCOSIDE;NCGC00178486-01;5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one;Apigenin 7-glucoside, analytical standard;AS-75174;4',5,7-Trihydroxyflavone 7-beta-D-glucoside;4',5,7-TRIHYDROXYFLAVONE 7-GLUCOSIDE;C04608;A831652;Q2858304;BRD-K13642330-001-01-8;Apigenin 7-glucoside, primary pharmaceutical reference standard;APIGENIN 7-O-GLUCOSIDE (CONSTITUENT OF CHAMOMILE) [DSC];Apigenin 7-glucoside, EuropePharmacopoeia (EP) Reference Standard;Apigenin-7-O-glucoside 1000 microg/mL in Acetone:Dimethyl sulfoxide;Apigenin 7-glucoside, United States Pharmacopeia (USP) Reference Standard;4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-;7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, Apigenin 7-O-glucoside;5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;""5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one;Apigenin 7-Glucoside"";5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one;NCGC00178486-02"	432.105647	-1.2458800000000003	both	nihnp	pluskal_nih_02P_E11_id
JZWLSXINEVHWEP-UHFFFAOYSA-N	JZWLSXINEVHWEP	CCCC(CC(=O)O)c1c2OC(C)(C)C=Cc2c(O)c2c1OC(C)C(C)C2=O	CCCC(CC(=O)O)c1c2OC(C)(C)C=Cc2c(O)c2c1OC(C)C(C)C2=O	Isoapetalic acid	"Isoapetalic acid;Apetalic acid;34366-34-2;3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid;18196-05-9;(7S,betaR)-7,8-Dihydro-5-hydroxy-2,2,7beta,8alpha-tetramethyl-6-oxo-beta-propyl-2H,6H-benzo[1,2-b;7,8-Dihydro-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-beta-propyl-2H,6H-benzo[1,2-b:5,4-b/']dipyran-10-propio;""(betaR,7S,8S)-7,8-Dihydro-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-beta-propyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-10-propanoic acid; Calofolic acid E"";NSC372809;NSC-372809;NCGC00347728-02"	388.188589	2.983140000000001	positive	nihnp	pluskal_nih_02P_E11_id
GMQFOKBGMKVUQZ-UHFFFAOYSA-N	GMQFOKBGMKVUQZ	COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1	COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1	Skullcapflavone II	Skullcapflavone II;Neobaicalein;55084-08-7;Scullcapflavone II;5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavone;CHEBI:9061;BV62EAN2VM;5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxychromen-4-one;5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one;4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-;5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one;Skullcapflavon II;UNII-BV62EAN2VM;5,2'-dihydroxy-6,7,8,6'-tetramethoxy-flavone;CHEMBL465561;SCHEMBL3960981;DTXSID10203606;HY-N6624;BDBM50478454;LMPK12111423;NSC717846;NSC-717846;AC-31924;MS-26043;NCI60_040650;Skullcapflavone II, >=90% (LC/MS-UV);CS-0034412;FT-0776595;E88602;2',5-DIHYDROXY-6,6',7,8-TETRAMETHOXYFLAVONE;5,6'-DIHYDROXY-6,7,8,2'-TETRAMETHOXYFLAVONE;Q27108257;5-hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one;NCGC00385229-01	374.100168	0.2225899999999998	both	nihnp	pluskal_nih_02P_E11_id
XFLTYUCKJRFDOU-XPMKZLBQSA-N	XFLTYUCKJRFDOU	O=C(OC1OC(CO)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	262350-56-1	262350-56-1;beta-D-Glucopyranose, 1,2,3,4-tetrakis(3,4,5-trihydroxybenzoate);tetra-o-galloyl-beta-d-glucose;SCHEMBL5664241;DTXSID501184387;[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate;1-O,2-O,3-O,4-O-Tetragalloyl-beta-D-glucopyranose;beta-D-Glucopyranose 1,2,3,4-tetrakis(3,4,5-trihydroxybenzoate);NCGC00385263-01	788.107223	-5.063159999999993	both	nihnp	pluskal_nih_02P_E11_id
SQTSPIMCWRYNFT-OZKUPCRYSA-N	SQTSPIMCWRYNFT	COc1c(O)cc(-c2c(OC3OC(C)C(OC(C)=O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)cc1O	COc1c(O)cc(-c2c(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)cc1O	CHEMBL4176025	CHEMBL4176025;MEGxp0_001377;ACon1_001562;BDBM50280375;NCGC00180379-01;BRD-K41588949-001-01-2;NCGC00180379-02![(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate;NCGC00180379-02	520.121691	-1.6149099999999994	both	nihnp	pluskal_nih_02P_E12_id
IQAMTZLKUHMPPE-UHFFFAOYSA-N	IQAMTZLKUHMPPE	O=c1c(-c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)cc2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(-c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)cc2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	3,8'-Biapigenin	"3,8'-Biapigenin;101140-06-1;3,8''-biapigenin;biapigenin;13,Ii8-Biapigenin;CHEMBL515252;""Biapigenin; I3,II8-Biapigenin"";3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone;5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-4H,4'H-[3,8'-bichromene]-4,4'-dione;3,8''''-biapigenin;MLS000877033;SCHEMBL617814;MEGxp0_000393;ACon1_000118;CHEBI:192848;cid_10414856;DTXSID301318358;HMS2270H19;HY-N1799;BDBM50259862;AKOS022184825;I3,II8-Biapigenin, analytical standard;SMR000440615;CS-0017652;FT-0775290;BRD-K19704761-001-01-8;B0005-189866;5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[3,8'-bi-4H-1-benzopyran]-4,4'-dione, 9CI;NCGC00180863-02"	538.089997	2.1624200000000005	both	nihnp	pluskal_nih_02P_E12_id
ZHVLPKFAODFQST-BMVMOQKNSA-N	ZHVLPKFAODFQST	O=[N+]([O-])CCc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1	O=[N+]([O-])CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1	Thalictricoside	Thalictricoside;649758-25-8;(2S,3R,4S,5S,6R)-2-[4-(2-nitroethyl)phenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol;CHEMBL5080442;DTXSID601346728;AKOS037515364;4-(2-Nitroethyl)phenyl 6-O-?-D-xylopyranosyl-?-D-glucopyranoside;NCGC00347698-02	461.153325	-3.369319999999997	both	nihnp	pluskal_nih_02P_E12_id
AVGVCMDFODSDCK-ODWZBEOQSA-N	AVGVCMDFODSDCK	O=C(C=CC=CCCCCCCC=Cc1cc2c(cc1)OCO2)N1CCCCC1	O=C(/C=C/C=C/CCCCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1	PIPERCHABAMIDE C	PIPERCHABAMIDE C;CHEMBL270620;CHEBI:181526;(2E,4E,12E)-1-Piperidino-13-(1,3-benzodioxole-5-yl)-2,4,12-tridecatriene-1-one;(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-piperidin-1-yltrideca-2,4,12-trien-1-one;NCGC00385244-01!(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-piperidin-1-yltrideca-2,4,12-trien-1-one;NCGC00385244-01	395.246044	4.914470000000005	positive	nihnp	pluskal_nih_02P_E12_id
KAJMZANRKFVVKV-RGXKZFLBSA-N	KAJMZANRKFVVKV	CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	111957-48-3	111957-48-3;Kaempferol-3-O-(6'''-trans-p-coumaroyl-2''-glucosyl)rhamnoside;7NMJ4SI4P6;[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;Kaempferol-3-O-(6'''-trans-p-coumaroyl-2''-glucosyl)rhamnoside (constituent of ginkgo) [DSC];kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside];Kaempferol 3-O-beta-(6''-p-coumaroyl)glucopyranosyl(1->2)-alpha-L-rhamnopyranoside;(E)-((2R,3S,4S,5R,6S)-6-(((2S,3R,4R,5R,6S)-2-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate;4H-1-Benzopyran-4-one, 3-[[6-deoxy-2-O-[6-O-[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]-alpha-L-mannopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-;5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside;UNII-7NMJ4SI4P6;107190-70-5;CHEBI:66131;DTXSID001099303;HY-N6965;3-O-{2-O-[6-O-(p-Hydroxyl-E-coumaroyl)-glucosyl]-(1-2)rhamnosyl kaempferol;4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-;CS-0101451;D85017;Q27134652;Kaempferol 3-O-|A-D-(6''-p-coumaroyl)glucopyranosyl(1-2)-|A-L-rhamnopyranoside;Kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-(beta-D)-glucopyranosyl-(1-2)-rhamnopyranoside];3-(2-O-[6-O-(p-coumaroyl)-beta-d-glucopyranosyl]-alpha-l-rhamnopyranosyloxy)-4',5,7-trihydroxyflavone;3-[[6-Deoxy-2-O-[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]-alpha-L-mannopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;4H-1-BENZOPYRAN-4-ONE, 3-((6-DEOXY-2-O-(6-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-;NCGC00385249-01	740.19525	-1.6981099999999998	both	nihnp	pluskal_nih_02P_E12_id
BDCDNTVZSILEOY-UXYNSRGZSA-N	BDCDNTVZSILEOY	O=c1c(OC2OC(CO)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Avicularin	Avicularin;572-30-5;Fenicularin;Avicularoside;Quercetin 3-alpha-L-arabinofuranoside;TN38NQ38BQ;CHEBI:65460;Avicularine;Guaiaverin;Quercetin 3-O-alpha-L-arabinopyranoside;3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;UNII-TN38NQ38BQ;SCHEMBL151758;Avicularin, analytical standard;CHEMBL471282;DTXSID60205832;quercetin-3-o-alpha-l-arabinoside;HY-N0222;BDBM50362887;LMPK12112167;MFCD10566630;AKOS015897125;AC-34226;MS-27769;CS-0008260;FT-0602859;QUERCETIN 3-O-.ALPHA.-L-ARABINOFURANOSIDE;Q-100283;Q9163056;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl alpha-L-arabinofuranoside;3-(.ALPHA.-L-ARABINOFURANOSYLOXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE;4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;NCGC00385259-01	434.084911	-2.1204	both	nihnp	pluskal_nih_02P_E12_id
VYQXIUVIYICVCM-UHFFFAOYSA-N	VYQXIUVIYICVCM	COc1cc(CCc2cc(O)ccc2)cc(O)c1	COc1cc(CCc2cc(O)ccc2)cc(O)c1	batatasin III	batatasin III;56684-87-8;3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol;1-(3-Hydroxy-5-methoxyphenyl)-2-(3-hydroxyphenyl)ethane;3,3'-dihydroxy-5-methoxybibenzyl;BatatasinIII;Batatasin III (4);Phenol, 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-;CHEMBL450788;SCHEMBL11505373;DTXSID00904195;CHEBI:174263;BDBM246487;EX-A6688;MS-23458;HY-122965;CS-0090764;FT-0775745;D85191;3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol, 9CI;NCGC00385266-01	244.109944	1.39495	negative	nihnp	pluskal_nih_02P_E12_id
LTEYADKCUWEHSA-ZYCAGONGSA-N	LTEYADKCUWEHSA	CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc2C(=O)N(C(CCC(=O)O)C(=O)O)Cc2c1O	CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2C(=O)N(C(CCC(=O)O)C(=O)O)Cc2c1O	ACon1_000306	ACon1_000306;NCGC00180690-01;NCGC00180690-03!2-[5,7-dihydroxy-3-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl]pentanedioic acid;NCGC00180690-03	499.257003	4.244350000000003	both	nihnp	pluskal_nih_02P_G2_id
JGQBYBXYRUCBQY-UHFFFAOYSA-N	JGQBYBXYRUCBQY	CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1	CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1	Cephalochromin	Cephalochromin;25908-26-3;5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one;MLS000876993;CHEMBL463175;NSC201419;NSC627953;SMR000440611;Ustilaginoidin F;Sch 45752;Sch-45752;cid_160115;MEGxm0_000312;SCHEMBL1111561;ACon0_000585;ACon1_000126;DTXSID60948813;CHEBI:181037;HMS2270H11;BDBM50269745;HB3825;NSC-201419;NSC-627953;NCGC00180856-01;SR-01000758207;SR-01000758207-2;2,2',3,3'-Tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2'-dimethyl-9,9'-bi-4H-naphtho(2,3-b)pyran-4,4'-dione;2,2',3,3'-Tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2'-dimethyl-9,9'-bi[4H-naphtho[2,3-b]pyran]-4,4'-dione;5,5',6,6',8,8'-Hexahydroxy-2,2'-dimethyl-2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione;NCGC00180856-03	518.121297	-0.4445600000000001	negative	nihnp	pluskal_nih_02P_G2_id
MPXXSICHRNCHHK-UHFFFAOYSA-N	MPXXSICHRNCHHK	CCC(C)CC(=O)OC1C(=O)C(CO)=CC(OC(C)=O)C1C(C)C	CCC(C)CC(=O)OC1C(=O)C(CO)=CC(OC(C)=O)C1C(C)C	[5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate	[5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate;CHEBI:182226;NCGC00347635-02	340.188589	2.0397	missing	nihnp	pluskal_nih_02P_G2_id
SOOVMLNBEBDSMV-UHFFFAOYSA-N	SOOVMLNBEBDSMV	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C	CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C	NCGC00380457-01!	NCGC00380457-01!;NCGC00380457-01	668.413563	1.628500000000001	both	nihnp	pluskal_nih_02P_G2_id
MKLSDOYALQNPMS-UHFFFAOYSA-N	MKLSDOYALQNPMS	CC(C)=C(C)CC(O)C(C)C1CCC2C3C4OC4C4(O)CC(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)C5O)CC(O)C4(C)C3CCC12C	CC(C)=C(C)CC(O)C(C)C1CCC2C3C4OC4C4(O)CC(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)C5O)CC(O)C4(C)C3CCC12C	NCGC00380466-01!	NCGC00380466-01!;NCGC00380466-01	948.492995	-2.704899999999986	both	nihnp	pluskal_nih_02P_G2_id
PEUUVVGQIVMSAW-RZTYQLBFSA-N	PEUUVVGQIVMSAW	COc1c(OC)cc(C2OCC3C(c4cc(OC)c(OC)cc4)OCC23)cc1	COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)cc2)cc1	(+)-Eudesmin	(+)-Eudesmin;Pinoresinol dimethyl ether;29106-36-3;Eudesmin;(+)-pinoresinol dimethyl ether;CHEBI:23;Pinoresinol, O,O-dimethyl-;3TPV0HJ9B0;(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan;526-06-7;AC1L2JAN;AC1Q70YM;NSC 35476;UNII-3TPV0HJ9B0;SureCN12427086;CHEMBL519099;SCHEMBL12427086;DTXSID50951699;HY-N2180;MFCD09992396;s9436;AKOS002141813;CCG-268481;MS-26384;CS-0019488;Q27105196;(1S,3alphaR,4S,6alphaR)-1,4-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-C)furan;(1S,3aR,4S,6aR)-1,4-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan;4-(1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-ylcarbonyl)-4H-1,4-benzothiazine 1,1-dioxide;(1S,3.ALPHA.R,4S,6.ALPHA.R)-1,4-BIS(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN;1H,3H-Furo(3,4-c)furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-, (1R-(1alpha,3aalpha,4alpha,6aalpha))-;NCGC00380478-01	386.172939	1.83714	missing	nihnp	pluskal_nih_02P_G2_id
YPFUHFNAEWURDN-ZKPBLSLZSA-N	YPFUHFNAEWURDN	O=C(OCC1OC(Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1	[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate	[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;MEGxp0_002007;CHEBI:183877;NCGC00380582-01	588.147906	-2.6218999999999983	both	nihnp	pluskal_nih_02P_G2_id
YDDUMTOHNYZQPO-PSEXTPKNSA-N	YDDUMTOHNYZQPO	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@](OC(=O)/C=C/c2cc(O)c(O)cc2)(C(=O)O)C[C@@H](O)[C@H]1O	19870-46-3	19870-46-3;1,3-O-Dicaffeoylquinic acid;1,3-Dicaffeoylquinic acid;1,5-Dicaffeoylquinic acid;Cynarin;Dicaffeoylquininic acid;1,3-di-O-Caffeoylquinic acid;1,5-Dicaffeoylquinic-acid;Plemocil;1,5-O-trans-dicaffeoylquinic acid;251320-66-8;1,5-di-O-Caffeoylquinic acid;(1S,3R,4R,5R)-1,3-bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-4,5-dihydroxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexanecarboxylic acid;MFCD13196505;1,3-O-Dicaffeoylquinicacid;1,3-Dicaffeoyl quinic acid;1,5-Dicaffeoylquinic acid?;1,5-DCQA;CHEMBL478574;SCHEMBL20886514;HY-N1412;BDBM50455379;s9512;AKOS016011057;CS-6268;(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid;AC-34182;AS-74956;1,5-Dicaffeoylquinic acid, >=98% (HPLC);1,5-Dicaffeoylquinic acid, analytical standard;F21510;BRD-K53083666-001-01-0;(1S,3R,4R,5R)-1,3-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-4,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID;Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)-;NCGC00380583-01	516.126776	-0.9294600000000008	both	nihnp	pluskal_nih_02P_G2_id
NKNHYXCDCIOHRT-CWAIYLBLSA-N	NKNHYXCDCIOHRT	CC(C)=CCc1c(C(O)C(=O)O)c(CC=C(C)C)cc(OC2OC(CO)C(O)C(O)C2O)c1	CC(C)=CCc1c(C(O)C(=O)O)c(CC=C(C)C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	MEGxp0_000110	MEGxp0_000110;SCHEMBL19004038;ACon1_000417;NCGC00169100-01;BRD-A22636741-001-01-4;2-[2,6-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxyacetic acid;NCGC00169100-02	466.220283	0.3741599999999994	both	nihnp	pluskal_nih_02P_G3_id
BXZJZDQDHHZIIB-UHFFFAOYSA-N	BXZJZDQDHHZIIB	COC(=O)c1c(O)c(C)c(OC2=C(C)C(=O)C(O)C(C)(OC)C2O)cc1C	COC(=O)c1c(O)c(C)c(OC2=C(C)C(=O)C(O)C(C)(OC)C2O)cc1C	methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate	methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate;SCHEMBL2309392;CHEBI:181274;NCGC00347516-02	380.147118	0.0690899999999997	both	nihnp	pluskal_nih_02P_G3_id
QERAXRDNYJPTRN-UHFFFAOYSA-N	QERAXRDNYJPTRN	CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)CCl	CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)CCl	Chlorovaltrate K	Chlorovaltrate K;96801-92-2;[6-acetyloxy-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate;NCGC00347626-02	460.186396	2.9429000000000016	positive	nihnp	pluskal_nih_02P_G3_id
LARSXHUKWMVHRB-UHFFFAOYSA-N	LARSXHUKWMVHRB	COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1cc(CC=C(C)C)c(O)c(O)c1	COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1cc(CC=C(C)C)c(O)c(O)c1	methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate	methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate;CHEBI:183929;methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxouran-2-carboxylate;NCGC00347732-02	522.225368	3.2835300000000025	both	nihnp	pluskal_nih_02P_G3_id
KHCREUNEQGORAM-UHFFFAOYSA-N	KHCREUNEQGORAM	COc1c(O)c(OC)c2c(=O)c(-c3cc(O)c(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)cc3)coc2c1	COc1c(O)c(OC)c2c(=O)c(-c3cc(O)c(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)cc3)coc2c1	6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one	6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one;NCGC00380459-01	654.1796	-4.32929999999999	both	nihnp	pluskal_nih_02P_G3_id
KDWWYRPEBULRGU-KIZWGXMFSA-N	KDWWYRPEBULRGU	COc1c(OC2OC(CO)C(O)C(O)C2O)c(OC)c2oc(=O)ccc2c1O	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O	5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one	5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;NCGC00380471-01	400.100561	-2.683669999999998	negative	nihnp	pluskal_nih_02P_G3_id
JFMRAARESGPLQF-GFGVWQOPSA-N	JFMRAARESGPLQF	CC(O)CCCC=CC1CC(O)CC1C(O)C=CC(=O)O	CC(O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O	CHEBI:167812	CHEBI:167812;(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid;(2E)-4-Hydroxy-4-{4-hydroxy-2-[(1E)-6-hydroxy-1-hepten-1-yl]cyclopentyl}-2-butenoic acid;NCGC00380584-01	298.178024	1.4825	negative	nihnp	pluskal_nih_02P_G3_id
NTOXIMPFEPXTTB-GNXRPPCSSA-N	NTOXIMPFEPXTTB	CC=C(C)c1cc(OC)c(C)c2c1Oc1c(C(=O)O2)c(C(C)=CC(=O)O)cc(O)c1CO	C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(C(=O)O2)c(/C(C)=C/C(=O)O)cc(O)c1CO	Auranticin A	Auranticin A;133943-50-7;(E)-3-[1-[(E)-but-2-en-2-yl]-9-hydroxy-10-(hydroxymethyl)-3-methoxy-4-methyl-6-oxobenzo[b][1,4]benzodioxepin-7-yl]but-2-enoic acid;CHEMBL472092;DTXSID301347684;2-Butenoic acid, 3-(3-hydroxy-4-(hydroxymethyl)-8-methoxy-9-methyl-6-(1-methyl-1-propenyl)-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-1-yl)-, (E,E)-;NCGC00380585-01	440.147118	1.85192	both	nihnp	pluskal_nih_02P_G3_id
MTCOVRSZCNNQLP-UHFFFAOYSA-N	MTCOVRSZCNNQLP	COc1c2oc3c(c(OC)c(O)cc3)c(=O)c2c(O)c2c1OC1(C)CCCC2O1	COc1c2oc3c(c(OC)c(O)cc3)c(=O)c2c(O)c2c1OC1(C)CCCC2O1	ACon0_000976	ACon0_000976;ACon1_000450;NCGC00169067-03!;BRD-A67182254-001-01-4;NCGC00169067-03	400.115818	1.40109	positive	nihnp	pluskal_nih_02P_G4_id
MJMMUATWVTYSFD-YDFGWWAZSA-N	MJMMUATWVTYSFD	CC1CC(=O)OC(C)C(O)C=CC(=O)OC(C)C(O)C=CC(=O)O1	CC1CC(=O)OC(C)C(O)/C=C/C(=O)OC(C)C(O)/C=C/C(=O)O1	Macrosphelide D	Macrosphelide D;MEGxm0_000228;ACon0_000588;ACon1_000451;(7E,13E)-9,15-DIHYDROXY-4,10,16-TRIMETHYL-1,5,11-TRIOXACYCLOHEXADECA-7,13-DIENE-2,6,12-TRIONE;BS-1071;199731-57-2;NCGC00380355-02	342.131468	0.0193999999999999	both	nihnp	pluskal_nih_02P_G4_id
CVEQISBYHSILGF-UHFFFAOYSA-N	CVEQISBYHSILGF	COc1c(O)cc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)c(OC)c1	COc1c(O)cc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)c(OC)c1	5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00380460-01	522.137341	-2.6073099999999982	both	nihnp	pluskal_nih_02P_G4_id
KVODFZNXODDECO-LSSGXCBUSA-N	KVODFZNXODDECO	CC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00380464-01	772.206208	-6.434599999999986	both	nihnp	pluskal_nih_02P_G4_id
VTWHFQDOQSSIID-UHFFFAOYSA-N	VTWHFQDOQSSIID	C=C(OC1C=C(C(=O)OC)C(O)C(O)C1O)C(=O)OC	C=C(OC1C=C(C(=O)OC)C(O)C(O)C1O)C(=O)OC	NCGC00380586-01!methyl 4,5,6-trihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate	NCGC00380586-01!methyl 4,5,6-trihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate;NCGC00380586-01	288.084517	-1.745999999999999	missing	nihnp	pluskal_nih_02P_G4_id
DBVYXSAJCKJIRR-UHFFFAOYSA-N	DBVYXSAJCKJIRR	COc1c(O)c2c(c(Cl)c1O)C(O)C(C)OC2=O	COc1c(O)c2c(c(Cl)c1O)C(O)C(C)OC2=O	MEGxm0_000399	MEGxm0_000399;ACon0_000968;5-chloro-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one;NCGC00380587-01	274.024416	-0.1445500000000001	negative	nihnp	pluskal_nih_02P_G4_id
BJPYMDSMDBCKEP-UHFFFAOYSA-N	BJPYMDSMDBCKEP	COc1c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c2c2oc(=O)c3c(c(OC)cc(C)c3)c2c1	COc1c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c2c2oc(=O)c3c(c(OC)cc(C)c3)c2c1	Albacarcin M	"Albacarcin M;Chrysomycin B;MLS002702887;83852-56-6;1-hydroxy-10,12-dimethoxy-8-methyl-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one;NSC354843;SMR001566705;6H-Benzo(d)naphtho(1,2-b)pyran-6-one, 4-(6-deoxy-3-C-methyl-beta-gulopyranosyl)-1-hydroxy-10,12-dimethoxy-8-methyl-;83138-96-9;92934-54-8;1-hydroxy-10,12-dimethoxy-8-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]naphtho[1,2-c]isochromen-6-one;VIRENOMYCIN M;Neuro_000192;""Albacarcin M; Chrysomycin B"";cid_174343;CHEMBL1736358;DTXSID90918862;BDBM114644;HB3836;BS-1212;NSC-354843;NCI60_003192;1,5-Anhydro-6-deoxy-1-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-benzo[d]naphtho[1,2-b]pyran-4-yl)-3-C-methylhexitol;1-hydroxy-10,12-dimethoxy-8-methyl-4-(3,4,5-trihydroxy-4,6-dimethyl-2-oxanyl)-6-naphtho[1,2-c][2]benzopyranone;1-hydroxy-10,12-dimethoxy-8-methyl-4-(3,4,5-trihydroxy-4,6-dimethyl-tetrahydropyran-2-yl)naphth[1,2-c]isochromen-6-one;4-[4,6-dimethyl-3,4,5-tris(oxidanyl)oxan-2-yl]-10,12-dimethoxy-8-methyl-1-oxidanyl-naphtho[1,2-c]isochromen-6-one;6H-Benzo[d]naphtho[1, 4-(6-deoxy-3-C-methyl-.beta.-D-gulopyranosyl)-1-hydroxy-10,12-dimethoxy-8-methyl-;NCGC00380588-01!1-hydroxy-10,12-dimethoxy-8-methyl-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one;NCGC00380588-01"	496.173332	1.1811999999999996	positive	nihnp	pluskal_nih_02P_G4_id
BCRRDBKZXSRMHL-SSDOTTSWSA-N	BCRRDBKZXSRMHL	COc1c2C(=O)CC(C)Oc2c2CCOc2c1	COc1c2C(=O)C[C@@H](C)Oc2c2CCOc2c1	(2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one	(2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one;NCGC00380590-01	234.089209	0.4871499999999999	positive	nihnp	pluskal_nih_02P_G4_id
MONOOAYGIBRELN-REQVTYDXSA-N	MONOOAYGIBRELN	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CCC(C)=CCCC(C)=CCOC1OC(CO)C(O)C(O)C1O	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC/C(C)=C/CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol	(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol;203061-30-7;Sch-60059;SCH 60059;NCGC00347748-02	916.685093	6.720700000000013	both	nihnp	pluskal_nih_02P_G5_id
OOEOVXMORBPOKC-LNBSYBDWSA-N	OOEOVXMORBPOKC	CCCCCCC(O)CCCCCCC=CC(O)C(OC(C)=O)C(O)C(N)C(=O)O	CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O	(E,2S,3R,4R,5S)-4-Acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid	(E,2S,3R,4R,5S)-4-Acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid;MEGxm0_000108;CHEBI:181962;NCGC00347750-02	431.288303	2.279899999999999	both	nihnp	pluskal_nih_02P_G5_id
YRVGYJMSCQFOCA-UHFFFAOYSA-N	YRVGYJMSCQFOCA	O=c1ccc2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1	O=c1ccc2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1	5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one	5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;NCGC00380462-01	518.12717	-5.072669999999992	both	nihnp	pluskal_nih_02P_G5_id
AYJLVEAOIKOWIP-DUKVQSBLSA-N	AYJLVEAOIKOWIP	O=C1Oc2c(c(OC3OC(CO)C(O)C(O)C3O)cc(O)c2)C(c2ccc(O)cc2)C1C1C(=O)Oc2c(c(OC3OC(CO)C(O)C(O)C3O)cc(O)c2)C1c1ccc(O)cc1	O=C1Oc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2)[C@@H](c2ccc(O)cc2)[C@H]1[C@H]1C(=O)Oc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2)[C@H]1c1ccc(O)cc1	(3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one	(3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one;NCGC00380463-01	866.226944	-5.017319999999984	negative	nihnp	pluskal_nih_02P_G5_id
WXIJHVRXTHDGKV-UHFFFAOYSA-N	WXIJHVRXTHDGKV	CSC1(CO)C(=O)N(C)C(Cc2ccccc2)(SC)C(=O)N1C	CSC1(CO)C(=O)N(C)C(Cc2ccccc2)(SC)C(=O)N1C	FR 106969	FR 106969;50655-20-4;A 26771E;2,5-Piperazinedione, 3,6-bis(methylthio)-1,4-dimethyl-3-(hydroxymethyl)-6-(phenylmethyl)-;3,6-Bis(methylthio)-1,4-dimethyl-3-(hydroxymethyl)-6-(phenylmethyl)-2,5-piperazinedione;FR-106969;FR106969;2,5-Piperazinedione, 3-(hydroxymethyl)-1,4-dimethyl-3,6-bis(methylthio)-6-(phenylmethyl)-;3-benzyl-6-(hydroxymethyl)-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione;DTXSID60964891;A26771E;BS-1314;DS-016311;3-(hydroxymethyl)-1,4-dimethyl-3,6-bis(methylthio)-6-benzyl-2,5-piperazinedione;2,5-Piperazinedione,3-(hydroxymethyl)-1,4-dimethyl-3,6-bis(methylthio)-6-(phenylmethyl)-, (3r,6r)-;NCGC00380591-01	354.107185	1.2156899999999995	missing	nihnp	pluskal_nih_02P_G5_id
KBDCOGFOUWVOPM-NNCLPGHOSA-N	KBDCOGFOUWVOPM	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCCC(C)=CCOC1OC(CO)C(O)C(O)C1O	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	NCGC00380592-01!(26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol	NCGC00380592-01!(26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol;NCGC00380592-01	882.679614	8.555100000000003	both	nihnp	pluskal_nih_02P_G5_id
ADACAMXIRQREOB-ZODIVDNVSA-N	ADACAMXIRQREOB	CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O	CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O	MEGxm0_000401	MEGxm0_000401;NCGC00380594-01!(2S)-2-[2-[(5R,6R,7S,9S,11R,16R,18S,19S)-19-acetamido-6-[(3S)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid;NCGC00380594-01	763.399035	2.741600000000004	both	nihnp	pluskal_nih_02P_G5_id
QVMUHZHZYCDMAI-RYUDHWBXSA-N	QVMUHZHZYCDMAI	CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1	CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	Austidiol	Austidiol;Austdiol;Austadiol;53043-28-0;(7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde;3348BWJ4V7;NSC159632;NSC-159632;NSC 159632;BRN 1383761;(7R-E)-7,8-Dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carboxaldehyde;5-18-04-00348 (Beilstein Handbook Reference);UNII-3348BWJ4V7;CHEMBL1976714;DTXSID70201087;CHEBI:174211;Austdiol, >=95% (LC/MS-ELSD);(7R,8S)-7,8-Dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carbaldehyde;6H-2-Benzopyran-5-carboxaldehyde, 7,8-dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-, (7R-trans)-;NCI60_001176;(7R,8S)-7,8-Dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-6H-2-benzopyran-5-carboxaldehyde;6H-2-Benzopyran-5-carboxaldehyde, 7,8-dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-, (7R,8S)-;6H-2-Benzopyran-5-carboxaldehyde,8-dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-, (7R-trans)-;NCGC00380595-01	236.068473	-0.0055999999999999	positive	nihnp	pluskal_nih_02P_G5_id
AVBLSPPEZPLINV-LPUDELNJSA-N	AVBLSPPEZPLINV	CC(O)C(O)C=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12	MEGxm0_000354	MEGxm0_000354;ACon0_000516;ACon1_000330;CHEBI:182353;NCGC00169179-01;NCGC00169179-04;[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate;[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate;NCGC00169179-03![(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate;NCGC00169179-03	420.214803	1.8127999999999995	negative	nihnp	pluskal_nih_02P_G6_id
IAFDNCWNSBMBIV-UHFFFAOYSA-N	IAFDNCWNSBMBIV	CC(=O)OC(C)(C)C1Oc2c(cc3ccc(=O)oc3c2)C1OC(=O)C(C)C	CC(=O)OC(C)(C)C1Oc2c(cc3ccc(=O)oc3c2)C1OC(=O)C(C)C	CHEBI:181249	CHEBI:181249;[2-(2-Acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate;[2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrouro[3,2-g]chromen-3-yl] 2-methylpropanoate;NCGC00380469-01![2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate;NCGC00380469-01	374.136553	3.0903500000000017	missing	nihnp	pluskal_nih_02P_G6_id
JDRLMOFOBWKOPI-MUAVYFROSA-N	JDRLMOFOBWKOPI	O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3c(O)c4c(CC(O)C(c5ccc(O)cc5)O4)c(O)c3)cc(O)c12	O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3c(O)c4c(C[C@H](O)[C@@H](c5ccc(O)cc5)O4)c(O)c3)cc(O)c12	NCGC00380474-01!5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2R,3S)-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]chromen-4-one	NCGC00380474-01!5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2R,3S)-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]chromen-4-one;NCGC00380474-01	542.121297	1.1001499999999995	both	nihnp	pluskal_nih_02P_G6_id
HTPFCQBRMHUAEU-VIZOYTHASA-N	HTPFCQBRMHUAEU	CC(C)=CCCC(C)=CCc1c(O)c(C(=O)c2c(C(=O)O)cc(C=O)cc2O)c(O)cc1	CC(C)=CCC/C(C)=C/Cc1c(O)c(C(=O)c2c(C(=O)O)cc(C=O)cc2O)c(O)cc1	NP-013378	NP-013378;NCGC00380596-01!2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-5-formyl-3-hydroxybenzoic acid;NCGC00380596-01	438.167853	3.1195200000000023	negative	nihnp	pluskal_nih_02P_G6_id
LCSDQFNUYFTXMT-UHFFFAOYSA-N	LCSDQFNUYFTXMT	COc1cc2c(c(O)c1)c(=O)oc1c2c(C)cc(O)c1	COc1cc2c(c(O)c1)c(=O)oc1c2c(C)cc(O)c1	Alternariol monomethyl ether	Alternariol monomethyl ether;23452-05-3;Djalonensone;26894-49-5;Alternariol-9-methyl ether;Alternariol monomethylether;alternariol 5-O-methyl ether;Alternariol methyl ether;3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one;3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one;3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo(b,d)pyran-6-one;CHEMBL483526;Y79STA800H;6H-DIBENZO(b,d)PYRAN-6-ONE, 3,7-DIHYDROXY-9-METHOXY-1-METHYL-;NSC638262;Alternariol monomethyl ether from Alternaria alternata (tenuis);CCRIS 2898;alternariol 9-methyl ether;BRN 0253553;UNII-Y79STA800H;3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one;alternariol5-O-methylether;5-18-04-00517 (Beilstein Handbook Reference);Alternariol 9-O-methyl ether;MLS004711973;Dexamfetamine-d3 Hydrochloride;MEGxm0_000058;DTXSID30178004;CHEBI:141315;BDBM50276157;MFCD00058532;AKOS027295171;1ST7257;BS-1261;CS-W014579;HY-W013863;NSC-638262;2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, delta-lactone;6H-Dibenzo[b,d]pyran-6-one, 3,7(3,9 or 7,9)-dihydroxy-9(7 or 3)-methoxy-1-methyl-;Alternariol monomethyl ether, Djalonensone;SMR003474896;FT-0661537;Alternariol-9-methyl ether, analytical standard;J-016590;Q27294342;3,7-dihydroxy-9-methoxy-1-methyl-benzo[c]chromen-6-one;3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one #;NCGC00380600-01	272.068473	1.2755299999999998	negative	nihnp	pluskal_nih_02P_G6_id
WCMUUYZSUQJWRX-UHFFFAOYSA-N	WCMUUYZSUQJWRX	COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1	COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1	N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide	N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide;SCHEMBL21638074;CHEBI:181355;NCGC00380601-01	239.115758	1.86437	both	nihnp	pluskal_nih_02P_G6_id
BVDHPBILFRQGEC-UHFFFAOYSA-N	BVDHPBILFRQGEC	CC1CCCC2OC2C(=O)c2c(cc(O)cc2O)CC(=O)O1	CC1CCCC2OC2C(=O)c2c(cc(O)cc2O)CC(=O)O1	MEGxm0_000356	MEGxm0_000356;ACon1_000455;CHEBI:181515;NCGC00169062-01;NCGC00169062-04;NCGC00169062-03!;BRD-A35969113-001-01-4;15,17-Dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione;NCGC00169062-03	306.110338	0.6717599999999999	both	nihnp	pluskal_nih_02P_G7_id
QPQRGIHXJVTGCW-UHFFFAOYSA-N	QPQRGIHXJVTGCW	COC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)cccc2O)c(O)c1	COC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)cccc2O)c(O)c1	2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid	2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid;MEGxm0_000507;ACon0_000922;ACon1_000942;BDBM36600;CHEBI:190959;NCGC00169207-01;BRD-K81455188-001-01-5;NCGC00169207-02	332.053217	-0.0868700000000001	negative	nihnp	pluskal_nih_02P_G7_id
VIHRKOVEWCGJQP-UHFFFAOYSA-N	VIHRKOVEWCGJQP	CC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1	CC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1	2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid	2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid;MEGxm0_000239;ACon0_000517;ACon1_002100;CHEBI:181739;NCGC00179830-01;NCGC00179830-03	386.230453	2.5311000000000003	positive	nihnp	pluskal_nih_02P_G7_id
LCYTUQNPPBLNJZ-UHFFFAOYSA-N	LCYTUQNPPBLNJZ	CC(O)Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	CC(O)Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	Isorhodoptilometrin	Isorhodoptilometrin;15979-75-6;1,3,8-Trihydroxy-6-(2-hydroxypropyl)-9,10-anthracenedione;1,3,8-TRIHYDROXY-6-(2-HYDROXYPROPYL)ANTHRACENE-9,10-DIONE;SCHEMBL20515153;1,6,8-trihydroxy-3-(2'-hydroxypropyl)-9,10-anthraquinone;NCGC00380602-01!1,3,8-trihydroxy-6-(2-hydroxypropyl)anthracene-9,10-dione;97995-25-0;NCGC00380602-01	314.079038	-0.1586799999999999	negative	nihnp	pluskal_nih_02P_G7_id
IZSWILLJDXDGDJ-FARCUNLSSA-N	IZSWILLJDXDGDJ	CC(O)C=CC1OC(=O)CC1Nc1ccc(C(=O)O)cc1	CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1	Obscurolide A1	Obscurolide A1;144397-99-9;4-[[2-[(E)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzoic acid;Benzoic acid, 4-[[tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl]amino]- (9CI);MEGxm0_000487;CHEBI:183467;HB4003;NCGC00380603-02;J-007949;(E)-4-((2-(3-Hydroxybut-1-en-1-yl)-5-oxotetra-hydrofuran-3-yl)amino)benzoic acid;Benzoic acid, 4-((tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl)amino)-;NCGC00380603-01	291.110673	0.98248	negative	nihnp	pluskal_nih_02P_G7_id
NIXDINZDFZJZHG-LUAWRHEFSA-N	NIXDINZDFZJZHG	CCCCCCCCC(=CCC(=O)O)C(=O)O	CCCCCCCC/C(=C/CC(=O)O)C(=O)O	SCHEMBL17706729	SCHEMBL17706729;SCHEMBL17706730;(Z)-2-octylpent-2-enedioic acid;NCGC00380604-01	242.151809	3.222700000000001	missing	nihnp	pluskal_nih_02P_G7_id
UPALKCDWIDYZDP-UHFFFAOYSA-N	UPALKCDWIDYZDP	COc1c(Cl)c(O)c2C(=O)OC(C)C(O)c2c1	COc1c(Cl)c(O)c2C(=O)OC(C)C(O)c2c1	7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one	7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one;NCGC00380605-01	258.029501	0.6122599999999998	negative	nihnp	pluskal_nih_02P_G7_id
GQKXCBCSVYJUMI-RCGCBBHSSA-N	GQKXCBCSVYJUMI	COc1c(C)c(=O)c(C)c(C2CC(=CC(C)=Cc3ccc([N+](=O)[O-])cc3)CO2)o1	COc1c(C)c(=O)c(C)c(C2C/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)o1	Aureothin	Aureothin;2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one;CHEMBL93975;SCHEMBL427023;MEGxm0_000124;ACon0_001228;NCGC00380606-01	397.152537	4.502770000000004	positive	nihnp	pluskal_nih_02P_G7_id
GGNVSANPVOEGII-GXDHUFHOSA-N	GGNVSANPVOEGII	COc1ccc(C=CC(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1	COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1	(E)-3-(4-methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one	(E)-3-(4-methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;MEGxp0_001912;ACon1_002024;CHEBI:189123;DTXSID601119640;NCGC00179905-01;BRD-K46801409-001-01-7;(2E)-3-(4-Methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one;115063-40-6;NCGC00179905-02	396.193674	3.1120300000000016	positive	nihnp	pluskal_nih_02P_G8_id
AOHCBEAZXHZMOR-UHFFFAOYSA-O	AOHCBEAZXHZMOR	C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O	C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O	NCIOpen2_005816	NCIOpen2_005816;MEGxp0_001412;ACon1_001386;NSC169982;NSC-169982;DL-Hypaphorine;NCGC00180561-02;3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate;64363-86-6;MLS000876774;CHEMBL448328;SCHEMBL4736466;CHEBI:181719;HMS2271P06;HY-N2179;NSC130253;AKOS037515128;NSC-130253;Hypaphorine, >=95% (LC/MS-ELSD);AC-34901;AS-82968;SMR000440569;CS-0019487;FT-0775689;3-(1H-indol-3-yl)-2-(trimethylammonio)propanoate	247.144104	1.3866699999999998	positive	nihnp	pluskal_nih_02P_G8_id
FODMMACJFYQIHT-UHFFFAOYSA-N	FODMMACJFYQIHT	COc1c(Cl)c(O)c2C(=O)OC(C)Cc2c1	COc1c(Cl)c(O)c2C(=O)OC(C)Cc2c1	15815-79-9	15815-79-9;7-Chloro-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one;7-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one;LL-N313eta;FODMMACJFYQIHT-UHFFFAOYSA-;NCGC00380608-01!7-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one;NCGC00380608-01	242.034587	1.12136	missing	nihnp	pluskal_nih_02P_G8_id
MJPSOCVCUXUXLP-UHFFFAOYSA-N	MJPSOCVCUXUXLP	COc1cc2c(C(=O)OC(C)C2O)c(O)c1	COc1cc2c(C(=O)OC(C)C2O)c(O)c1	4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one	4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one;4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one;CHEBI:181516;NCGC00380609-02!4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one;1362126-00-8;NCGC00380609-01	224.068473	-0.0411400000000001	negative	nihnp	pluskal_nih_02P_G8_id
LWSJDCYEVJLGHQ-UHFFFAOYSA-N	LWSJDCYEVJLGHQ	CCCCC1(C)CC2(C)C3=C(O1)C(=O)C(C)OC3=C(O)C(=O)C2O	CCCCC1(C)CC2(C)C3=C(O1)C(=O)C(C)OC3=C(O)C(=O)C2O	NCGC00380611-01	NCGC00380611-01	336.157288	2.3170000000000006	missing	nihnp	pluskal_nih_02P_G8_id
WHNAJPFARNBVDZ-UHFFFAOYSA-N	WHNAJPFARNBVDZ	COc1c2c(=O)c3c(O)cccc3oc2c(C(CO)C(O)CO)c(O)c1	COc1c2c(=O)c3c(O)cccc3oc2c(C(CO)C(O)CO)c(O)c1	Secosterigmatocystin	Secosterigmatocystin;92484-36-1;UNII-6269305689;4-(2,3-Dihydroxy-1-(hydroxymethyl)propyl)-3,8-dihydroxy-1-methoxyxanthone;9H-Xanthen-9-one, 4-(2,3-dihydroxy-1-(hydroxymethyl)propyl)-3,8-dihydroxy-1-methoxy-;3,8-dihydroxy-1-methoxy-4-(1,3,4-trihydroxybutan-2-yl)xanthen-9-one;secoterigmatocystin;MEGxm0_000115;CHEMBL4437033;ACon0_001035;Q27231275;3,8-dihydroxy-4-(2,3-dihydroxy-1-hydroxymethylpropyl)-1-methoxyxanthone;NCGC00380612-01!3,8-dihydroxy-1-methoxy-4-(1,3,4-trihydroxybutan-2-yl)xanthen-9-one;NCGC00380612-01	362.100168	-0.60379	both	nihnp	pluskal_nih_02P_G8_id
RJURFGZVJUQBHK-UHFFFAOYSA-N	RJURFGZVJUQBHK	Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O	Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O	actinomycin D	actinomycin D;50-76-0;Oncostatin K;Actinomycin Aiv;Actinomycin I;Dactinomycin D;Chounghwamycin B;Actinomycin 7;Lyovac cosmegen;Actinomycin A IV;Acto-D;Actinomycin 11 cosmegen;Dilactone actinomycindioic D acid;Actinomycin C(sub1);Actinomycin I(sub 1);Antibiotic from Streptomyces parvullus;Actinomycindioic D acid, dilactone;Actinomycin-(threo-val-pro-sar-meval);CCRIS 9;X 97;HSDB 3220;2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide;GNF-PF-1977;D Actinomycin;HBF 386 meractinomycin;2-Amino-(N,N)-1-bis(hexadecahydro-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1]-[1,4,7,10,13] oxatetraazacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide;Dactinomycin (USP);COSMEGEN (TN);C62H86N12O16;NSC3053;l-3-oxo-;Actinomycin D (JP17);Actinomycin D deriv. of 3H-phenoxaocardazine;Neuro_000003;SCHEMBL6152;CBiol_002056;Actinomycin D (Dactinomycin);o)-(1-oxo-1,2-ethanediyl)]bis(N-methyl)L-valine;4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide;CHEMBL427947;MEGxm0_000350;ACon0_000471;ACon1_001004;BCBcMAP01_000155;CHEBI:125400;Bio1_000342;Bio1_000831;Bio1_001320;HMS3267F05;HMS3394O17;HMS3872H13;1H-Pyrrolo(2,1-1)-(1,4,7,10,13)oxatetraazacyclohexadecine;AMY10317;HB1477;LMPK14000005;NSC191297;NSC684906;AKOS024456475;NSC-191297;NSC-684906;SMP1_000005;NCGC00025059-02;NCGC00025059-03;NCGC00025059-04;NCGC00169767-01;AC-31936;NCI60_030539;C06770;D00214;BRD-A42383464-001-02-2;BRD-A42383464-001-05-5;Actinomycin D deriv. of 1H-pyrrolo(2,1-1)(1,4,7,10,13)oxatetra-azacyclohexadecine;10,10'-[(2-Amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-Diyl)bis(carbonylimino)]bis-[dodecahydro-6,13-diisopropyl-2,5,9-trimethyl-1H-Pyrrolo-(2,1-1)(1,4,7,10,13)oxatetra-azacyclohexadecine]-1,4,7,11,14;2-Amino-N,N'-bis-[hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo(2,1-1)(1,4,7,10,13)oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarb;2-Amino-N,N'-bis[hexadecahydro-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-1H-pyrrolo(2,1-1)(1,4,10,13)oxatetraazacyclohexadecin-10-yl]-;3H-phenoxazine-1,9-dicarboxamide, 2-amino-N,N'-bis[hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethy;Bis(XI-lactone)N,N'-[(2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-diyl)bis-[carbonylimino(3-hydroxy-1-oxobutylidene)imino(3-methyl-1-oxobutylidene)(tetrahydro-1H-pyrrole-1,2-diyl)carbonyl(methylimin;NCGC00025059-05	1254.628475	0.2176399999999997	positive	nihnp	pluskal_nih_02P_G9_id
FLHQAMWKNPOTDV-UHFFFAOYSA-N	FLHQAMWKNPOTDV	CCC(C)C1NC(=O)c2c1n(C)c1ccccc1c2=O	CCC(C)C1NC(=O)c2c1n(C)c1ccccc1c2=O	Quinolactacin A	Quinolactacin A;386211-68-3;3-butan-2-yl-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione;MEGxm0_000522;ACon0_000640;ACon1_000654;BRD-A40792861-001-01-7;NCGC00169490-02!3-butan-2-yl-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione;NCGC00169490-02	270.136828	2.7311500000000013	positive	nihnp	pluskal_nih_02P_G9_id
UYUOIPIOTPMHKV-UHFFFAOYSA-N	UYUOIPIOTPMHKV	COc1cc(CC(=O)O)c(C(C)=O)c(O)c1	COc1cc(CC(=O)O)c(C(C)=O)c(O)c1	2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid	2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid;19054-28-5;MLS000877037;SMR000440654;O-methylcurvulinic acid;MEGxm0_000054;CHEMBL1399010;ACon0_001031;ACon1_002394;BDBM82881;cid_16745395;DTXSID201245924;NCGC00169887-01;2-Acetyl-3-hydroxy-5-methoxybenzeneacetic acid;2-(2-acetyl-3-hydroxy-5-methoxy-phenyl)acetic acid;BRD-K18632160-001-01-9;2-(2-ethanoyl-5-methoxy-3-oxidanyl-phenyl)ethanoic acid;2-(2-Acetyl-3-hydroxy-5-methoxyphenyl)acetic acid, >=95% (LC/MS-UV);NCGC00169887-02	224.068473	0.1962599999999994	missing	nihnp	pluskal_nih_02P_G9_id
VCJBNRNRYLKSGX-OOBAEQHESA-N	VCJBNRNRYLKSGX	CC(C)(OC1OC(CO)C(O)C(O)C1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccc(=O)oc2cc2c1cco2	4-[(2S)-2-hydroxy-3-methyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butoxy]-7-furo[3,2-g][1]benzopyranone	4-[(2S)-2-hydroxy-3-methyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butoxy]-7-furo[3,2-g][1]benzopyranone;ACon1_001671;CHEBI:93999;NCGC00180263-01;BRD-K30958640-001-01-2;Q27165750;4-[(2S)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one;NCGC00180263-02!4-[(2S)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one;NCGC00180263-02	466.147512	-0.545359999999999	both	nihnp	pluskal_nih_02P_G9_id
PKKTXAMCHLIVDS-UHFFFAOYSA-N	PKKTXAMCHLIVDS	COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC	COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC	4,7,8-trimethoxy-3,5-dimethylchromen-2-one	4,7,8-trimethoxy-3,5-dimethylchromen-2-one;COUMARSABIN, 8-METHOXY;81425-78-7;NSC360035;DTXSID10320468;NSC-360035;3,5-dimethyl-4,7,8-tri-methoxycoumarin;NCGC00380472-01	264.099774	1.4104599999999998	positive	nihnp	pluskal_nih_02P_G9_id
IJEHYEVNWOYGMS-WGUBEYSISA-N	IJEHYEVNWOYGMS	CC(=CCc1c(O)c(C=O)c(C)c(Cl)c1O)CCC1(C)C(C)CCC(=O)C1C	C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C	Ilicicolin C	Ilicicolin C;22562-67-0;Ilicicolin C, (+)-;6AQ318S49N;3-Chloro-4,6-dihydroxy-2-methyl-5-((2E)-3-methyl-5-((1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2-pentenyl)benzaldehyde;3-chloro-4,6-dihydroxy-2-methyl-5-((E)-3-methyl-5-((1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)pent-2-en-1-yl)benzaldehyde;5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde;Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-((2E)-3-methyl-5-((1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2-pentenyl)-;LL-Z 1272delta;LL-Z-1272delta;Antibiotic LL-Z 1272delta;UNII-6AQ318S49N;CHEMBL560024;MEGxm0_000259;LL-Z 1272.DELTA.;SCHEMBL22848070;BDBM50575128;ANTIBIOTIC LL-Z 1272.DELTA.;Ilicicolin C, >=95% (LC/MS-UV);NCGC00380882-01	406.191087	4.693570000000004	negative	nihnp	pluskal_nih_02P_G9_id
ZFABEUFWUOOQMI-UHFFFAOYSA-N	ZFABEUFWUOOQMI	C=CCCCCCCCCC(C(=O)O)C(O)CC(=O)O	C=CCCCCCCCCC(C(=O)O)C(O)CC(=O)O	NCGC00380897-01!2-dec-9-enyl-3-hydroxypentanedioic acid	NCGC00380897-01!2-dec-9-enyl-3-hydroxypentanedioic acid;NCGC00380897-01	286.178024	2.8296	negative	nihnp	pluskal_nih_02P_G9_id
VROIYIJLFIRSJU-UHFFFAOYSA-N	VROIYIJLFIRSJU	COc1cc(CCC(=O)CCCCc2cc(O)c(O)cc2)cc(O)c1O	COc1cc(CCC(=O)CCCCc2cc(O)c(O)cc2)cc(O)c1O	7-(3,4-Dihydroxyphenyl)-1-(3-methoxy-4,5-dihydroxyphenyl)heptane-3-one	7-(3,4-Dihydroxyphenyl)-1-(3-methoxy-4,5-dihydroxyphenyl)heptane-3-one;NCGC00380904-01!1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one;NCGC00380904-01	360.157288	1.01083	both	nihnp	pluskal_nih_02P_G9_id
KEYNBOUNPFJEST-UHFFFAOYSA-N	KEYNBOUNPFJEST	CC(=O)CCCC1Cc2c(C(=O)O1)c(O)ccc2	CC(=O)CCCC1Cc2c(C(=O)O1)c(O)ccc2	3-(4-Oxopentyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one	3-(4-Oxopentyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one;MEGxm0_000029;ACon0_000365;ACon1_000585;CHEBI:181191;NCGC00168939-01;BRD-A35934229-001-01-9;8-hydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one;3,4-dihydro-8-hydroxy-3-(4-oxopentyl)-1h-2-benzopyran-1-one;NCGC00168939-02!8-hydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one;NCGC00168939-02	248.104859	1.66117	positive	nihnp	pluskal_nih_02P_G10_id
RBFOMTAWEHHDSX-TZHFLBFYSA-N	RBFOMTAWEHHDSX	COc1cc(O)c(C(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1	COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1	ACon1_001937	ACon1_001937;NCGC00179986-01;BRD-A77540760-001-01-8;NCGC00179986-02!2-[[4-[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid;NCGC00179986-02	757.221799	-1.6802599999999888	both	nihnp	pluskal_nih_02P_G10_id
SYGQXRLXOOXDRP-UHFFFAOYSA-N	SYGQXRLXOOXDRP	CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O	CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O	CHEBI:182920	CHEBI:182920;4-Amino-2-hydroxy-5-[[1-hydroxy-1-(2-oxo-1-bicyclo[4.1.0]hept-3-enyl)propan-2-yl]amino]-5-oxopentanoic acid;4-amino-2-hydroxy-5-[[1-hydroxy-1-(5-oxo-6-bicyclo[4.1.0]hept-3-enyl)propan-2-yl]amino]-5-oxopentanoic acid;NCGC00347558-02	326.147786	-1.449799999999999	both	nihnp	pluskal_nih_02P_G10_id
VRGZEPNGEFBVIZ-UHFFFAOYSA-N	VRGZEPNGEFBVIZ	COc1c(O)ccc2c1C(=O)c1ccccc1C2=O	COc1c(O)ccc2c1C(=O)c1ccccc1C2=O	Alizarin 1-methyl ether	Alizarin 1-methyl ether;2-Hydroxy-1-methoxyanthraquinone;6170-06-5;2-hydroxy-1-methoxyanthracene-9,10-dione;Alizarin-1-methyl ether;9,10-Anthracenedione, 2-hydroxy-1-methoxy-;2-Hydroxy-1-methoxy-anthraquinone;Alizarin1-methylether;CHEMBL446748;SCHEMBL1426442;DTXSID70977275;HY-N5125;Anthraquinone, 2-hydroxy-1-methoxy-;MS-23575;2-Hydroxy-1-methoxyanthra-9,10-quinone #;2-hydroxy-1-methoxy-anthracene-9,10-dione;CS-0032469;FT-0775762;P50006;NCGC00380473-01!2-hydroxy-1-methoxyanthracene-9,10-dione;NCGC00380473-01	254.057909	1.0325399999999998	missing	nihnp	pluskal_nih_02P_G10_id
DGBNCMKQNOJCFB-UHFFFAOYSA-N	DGBNCMKQNOJCFB	CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O	CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O	4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid	4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid;NCGC00380621-01	271.178358	2.2855	both	nihnp	pluskal_nih_02P_G10_id
MUGQOWYFWURKCM-UHFFFAOYSA-N	MUGQOWYFWURKCM	COc1c2C(=O)OC(O)c2c(C(=O)O)c(O)c1C	COc1c2C(=O)OC(O)c2c(C(=O)O)c(O)c1C	(+/-)-strobide B	(+/-)-strobide B;3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid;NCGC00380622-01	254.042653	-0.57494	negative	nihnp	pluskal_nih_02P_G10_id
DTHZYTRJZMDQLM-QWMBVKPUSA-N	DTHZYTRJZMDQLM	COc1cc(=O)oc(C=CC=CC=CC2OC3OC(C)C(C)(O)C3(C)C2O)c1C	COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C	Asteltoxin C	Asteltoxin C;6-[(1E,3E,5E)-6-[(2R,6abeta)-5beta-Methylhexahydro-3alpha,4beta-dihydroxy-3abeta,4alpha-dimethylfuro[2,3-b]furan-2alpha-yl]-1,3,5-hexatrienyl]-4-methoxy-5-methyl-2H-pyran-2-one;NCGC00380883-01!6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one;NCGC00380883-01	404.183503	2.6722800000000007	positive	nihnp	pluskal_nih_02P_G10_id
YXPVYQIMXPYFSF-IBKWGOALSA-N	YXPVYQIMXPYFSF	CC(C)C(C)(O)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	CC(C)[C@](C)(O)C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C	CHEBI:181810	CHEBI:181810;(2S,3R,10R,13R,14S)-2,3,14-Trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00380884-01!(2S,3R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00380884-01	494.324354	2.1	both	nihnp	pluskal_nih_02P_G10_id
JWOGUUIOCYMBPV-GMFLJSBRSA-N	JWOGUUIOCYMBPV	CCC(=O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(C(C)CC)NC(=O)C(Cc2cn(OC)c3ccccc23)NC1=O	CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O	apicidin	apicidin;CHEMBL430060;OSI-2040;(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;Acipidin;Apicidin _120249;SCHEMBL147997;ChEMBL_275631;GTPL7495;DTXSID40274182;CHEBI:182436;BDBM50238632;NCGC00165733-01;NCGC00165733-10;Q16829635;(6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H-indol-3-ylmethyl)-12-(6-oxo-octyl)-decahydro-4a,7,10,13-tetraaza-benzocyclododecene-5,8,11,14-tetraone;NCGC00165733-02!(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;NCGC00165733-02	623.368284	2.5838700000000028	both	nihnp	pluskal_nih_02P_G11_id
NBMBQDMXBCIEMX-UHFFFAOYSA-N	NBMBQDMXBCIEMX	CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O	CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O	4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid	4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid;MEGxm0_000032;ACon0_000701;ACon1_000457;CHEBI:93879;DTXSID301198960;NCGC00169060-01;BRD-A62200266-001-01-5;Q27165634;Pentaric acid, 2-decyl-3-C-carboxy-2-deoxy-, 1,4-lactone;510-17-8;NCGC00169060-03	330.167853	1.9591	negative	nihnp	pluskal_nih_02P_G11_id
TWSUSRQZTZUYSD-UHFFFAOYSA-N	TWSUSRQZTZUYSD	COC(=O)C(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)OC	COC(=O)C(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)OC	ACon1_000744	ACon1_000744;CHEBI:181981;NCGC00169400-01;methyl 4-(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2,4-dimethoxybutanoate;NCGC00169400-02!methyl 4-(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2,4-dimethoxybutanoate;NCGC00169400-02	352.115818	1.2154499999999997	missing	nihnp	pluskal_nih_02P_G11_id
VVVMDYGNIVXIIG-INEUFUBQSA-N	VVVMDYGNIVXIIG	Cc1c2c(c(O)c(C(=O)O)c1O)C(=O)OC(C)C2C	Cc1c2c(c(O)c(C(=O)O)c1O)C(=O)O[C@H](C)[C@H]2C	Dihydrocitrinone	Dihydrocitrinone;65718-85-6;(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid;9I8K50016V;1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R-trans)-;UNII-9I8K50016V;CITRINONE, DIHYDRO-;CHEMBL465858;MEGxm0_000092;ACon0_000322;ACon1_001305;DTXSID10215926;NCGC00180648-01;BRD-K21191814-001-01-1;Q27272591;(3R,4S)-3,4-DIHYDRO-6,8-DIHYDROXY-3,4,5-TRIMETHYL-1-OXO-1H-2-BENZOPYRAN-7-CARBOXYLIC ACID;1H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 3,4-DIHYDRO-6,8-DIHYDROXY-3,4,5-TRIMETHYL-1-OXO-, (3R,4S)-;NCGC00180648-02!(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid;NCGC00180648-02	266.079038	0.6231599999999999	negative	nihnp	pluskal_nih_02P_G11_id
FZSYYVOKNJZJTF-UHFFFAOYSA-N	FZSYYVOKNJZJTF	CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O	CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O	2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol	2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00347555-02	535.408418	2.502000000000001	both	nihnp	pluskal_nih_02P_G11_id
XCWGCTNGDUDAMO-UHFFFAOYSA-N	XCWGCTNGDUDAMO	COC(=O)C12Oc3c(C(O)=C1C(=O)CCC2O)c(O)c1c(c3)CC23C=CC1C(=O)C2=C(O)c1c(cc(C)cc1O)C3=O	COC(=O)C12Oc3c(C(O)=C1C(=O)CCC2O)c(O)c1c(c3)CC23C=CC1C(=O)C2=C(O)c1c(cc(C)cc1O)C3=O	Xanthoquinodin-A1; Xanthoquinodin-C	"""Xanthoquinodin-A1; Xanthoquinodin-C"";BS-1302;NCGC00380623-01!;NCGC00380623-01"	572.131862	0.91843	negative	nihnp	pluskal_nih_02P_G11_id
SDRRSTAVRUERNC-JASYHDAHSA-N	SDRRSTAVRUERNC	CC1OC(OC2C(O)C(OCCc3cc(O)c(O)cc3)OC(CO)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00380888-01	786.258244	-5.150759999999986	both	nihnp	pluskal_nih_02P_G11_id
ABJOCPBDVGJFLG-UHFFFAOYSA-N	ABJOCPBDVGJFLG	COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1cc(O)c(O)cc1	COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1cc(O)c(O)cc1	MEGxm0_000378	MEGxm0_000378;ACon0_000892;ACon1_001194;NCGC00169587-01;BRD-A60926739-001-01-6;methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate;NCGC00169587-03	454.162768	1.8295399999999995	missing	nihnp	pluskal_nih_02P_G12_id
XZLGWJORNHETKI-UHFFFAOYSA-N	XZLGWJORNHETKI	COc1cccc2c1C(=O)c1c(C2=O)c2c(cc1)CC(C)(O)CC2=O	COc1cccc2c1C(=O)c1c(C2=O)c2c(cc1)CC(C)(O)CC2=O	MM 47755	"MM 47755;117620-87-8;3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione;(-)-3,4-Dihydro-3-hydroxy-8-methoxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione;6-Desoxy-8-O-methylrabelomycin;Benz(a)anthracene-1,7,12(2H)-trione, 3,4-dihydro-3-hydroxy-8-methoxy-3-methyl-, (-)-;MM-47755;6-Deoxy-8-O-methylrabelomycin;8-O-methyltetrangomycin;3-hydroxy-8-methoxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2h)-trione;MEGxm0_000346;ACon0_001206;ACon1_001078;DTXSID80922473;HB3977;BS-1534;NCGC00169698-01;""6-Deoxy-8-O-methylrabelomycin; MM 47755"";J-003641;BRD-A22563582-001-01-2;(R)-3-Hydroxy-8-methoxy-3-methyl-3,4-dihydro-tetraphene-1,7,12(2H)-trione;3,4-dihydro-3-hydroxy-8-methoxy-3-methyl-2H-benz(a)anthracene-1,7,12-trione;3-Hydroxy-3-methyl-8-methoxy-3,4-dihydrobenzo[a]anthracene-1,7,12(2H)-trione;NCGC00169698-03"	336.099774	1.5598299999999998	positive	nihnp	pluskal_nih_02P_G12_id
ULPVIBVOKQAXJB-UHFFFAOYSA-N	ULPVIBVOKQAXJB	COc1cc(CO)c(Oc2cc(C)cc(O)c2C(=O)O)c(O)c1	COc1cc(CO)c(Oc2cc(C)cc(O)c2C(=O)O)c(O)c1	barceloneic acid A	barceloneic acid A;2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoic acid;CHEMBL512938;MEGxm0_000394;ACon0_001038;ACon1_002402;DTXSID901045458;BDBM50478520;NCGC00169879-01;BRD-K37491730-001-01-8;Q15410246;167875-40-3;NCGC00169879-02	320.089603	-0.0785600000000001	negative	nihnp	pluskal_nih_02P_G12_id
ADPBTBPPIIKLEH-UHFFFAOYSA-N	ADPBTBPPIIKLEH	COc1cc(-c2cc(O)c(O)cc2C)c(C(=O)O)c(O)c1	COc1cc(-c2cc(O)c(O)cc2C)c(C(=O)O)c(O)c1	Altenusin	Altenusin;31186-12-6;Alutenusin;2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid;MLS000877038;WM31322YA1;[1,1'-Biphenyl]-2-carboxylicacid, 3,4',5'-trihydroxy-5-methoxy-2'-methyl-;SMR000440664;3,4',5'-Trihydroxy-5-methoxy-2'-methyl-[1,1'-biphenyl]-2-carboxylic acid;2-(4,5-dihydroxy-2-methyl-phenyl)-6-hydroxy-4-methoxy-benzoic acid;(1,1'-BIPHENYL)-2-CARBOXYLIC ACID, 3,4',5'-TRIHYDROXY-5-METHOXY-2'-METHYL-;[1,1'-Biphenyl]-2-carboxylic acid, 3,4',5'-trihydroxy-5-methoxy-2'-methyl-;MLS004257367;UNII-WM31322YA1;CHEMBL483531;MEGxm0_000134;Altenusin, >=98% (HPLC);SCHEMBL16224897;ACon0_001034;ACon1_000227;BDBM50576;cid_6918469;DTXSID50953279;CHEBI:141340;HMS2267A11;HY-121153;CS-0079551;BRD-K99407061-001-01-8;Q27292712;4-methoxy-2-[2-methyl-4,5-bis(oxidanyl)phenyl]-6-oxidanyl-benzoic acid;(1,1'-Biphenyl)-2-carboxylic acid, 2,4',5'-trihydroxy-5-methoxy-2'-methyl-;2,4',5'-Trihydroxy-5-methoxy-2'-methyl-(1,1'-biphenyl)-2-carboxylic acid;3,4',5'-TRIHYDROXY-5-METHOXY-2'-METHYL(1,1'-BIPHENYL)-2-CARBOXYLIC ACID;1402-75-1;NCGC00180762-02	290.079038	0.1465399999999999	negative	nihnp	pluskal_nih_02P_G12_id
UEVWVMGTABEFID-UHFFFAOYSA-N	UEVWVMGTABEFID	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC3(O)OCC4(C)OC5(OC)CCC1(C)C43O5)O2	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC3(O)OCC4(C)OC5(OC)CCC1(C)C43O5)O2	ACon1_000186	ACon1_000186;NCGC00180802-01;NCGC00180802-02!;NCGC00180802-02	488.204633	1.6072599999999997	missing	nihnp	pluskal_nih_02P_G12_id
UULGWGARYDGVBM-UHFFFAOYSA-N	UULGWGARYDGVBM	COc1c(C(=O)O)c(C)c(C)c(OC(=O)c2c(OC)c(C)c(OC(=O)c3c(O)c(C)c(O)cc3C)c(C)c2C)c1C	COc1c(C(=O)O)c(C)c(C)c(OC(=O)c2c(OC)c(C)c(OC(=O)c3c(O)c(C)c(O)cc3C)c(C)c2C)c1C	Thielavin B	Thielavin B;71950-67-9;4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid;Thielavin-B;DTXSID70222237;HY-N10226;BS-1540;Thielavin B, >=95% (LC/MS-UV);CS-0085492;Benzoic acid, 4-((2,4-dihydroxy-3,6-dimethylbenzoyl)oxy)-2-methoxy-3,5,6-trimethyl-, 4-carboxy-3-methoxy-2,5,6-trimethylphenyl ester;NCGC00347452-02	566.215197	2.34269	both	nihnp	pluskal_nih_02P_G12_id
VPBGBMLWGOFHSN-UHFFFAOYSA-N	VPBGBMLWGOFHSN	CC1OC(OCC2OC(Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c3)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	CC1OC(OCC2OC(Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c3)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	MEGxp0_000362	MEGxp0_000362;ACon1_000734;NCGC00169410-01;BRD-A67869631-001-01-0;7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;NCGC00169410-02	740.216379	-4.569879999999989	missing	nihnp	pluskal_nih_03P_A2_id
ZBVKFVTUHVIICH-UHFFFAOYSA-N	ZBVKFVTUHVIICH	CCCCCCCCCCCCCC(O)CC(O)COC(C)=O	CCCCCCCCCCCCCC(O)CC(O)COC(C)=O	2,4-dihydroxyheptadecyl acetate	2,4-dihydroxyheptadecyl acetate;KBio3_001674;Spectrum3_000777;Spectrum4_000948;BSPBio_002454;KBioGR_001536;SCHEMBL1965555;CHEBI:139453;DTXSID301299524;1,2,4-Heptadecanetriol, 1-acetate;NCGC00178646-01;NCGC00178646-02!2,4-dihydroxyheptadecyl acetate;25346-16-1;NCGC00178646-02	330.27701	4.362500000000003	missing	nihnp	pluskal_nih_03P_A2_id
LKLNNJGYAYDANM-VRSSYPSJSA-N	LKLNNJGYAYDANM	CC1OC(c2c(O)c3c(cc2)C(=O)c2c(ccc(CC(C)(O)CC(=O)O)c2O)C3=O)CC(O)C1O	C[C@H]1O[C@@H](c2c(O)c3c(cc2)C(=O)c2c(ccc(C[C@@](C)(O)CC(=O)O)c2O)C3=O)C[C@@H](O)[C@@H]1O	(betaR)-6-(2,6-Dideoxy-beta-D-glucopyranosyl)-9,10-dihydro-beta,1,5-trihydroxy-beta-methyl-9,10-dioxoanthracene-2-butanoic acid	(betaR)-6-(2,6-Dideoxy-beta-D-glucopyranosyl)-9,10-dihydro-beta,1,5-trihydroxy-beta-methyl-9,10-dioxoanthracene-2-butanoic acid;CHEMBL4872021;CHEBI:182134;(3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid;NCGC00380629-01!(3R)-4-[6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid;NCGC00380629-01	486.152597	-0.0399799999999997	missing	nihnp	pluskal_nih_03P_A2_id
IJSJXKCVRHBPSG-UHFFFAOYSA-N	IJSJXKCVRHBPSG	COC(=O)c1c(Oc2c(Cl)c(C)c(Cl)c(OC)c2C(=O)O)c(O)cc(O)c1	COC(=O)c1c(Oc2c(Cl)c(C)c(Cl)c(OC)c2C(=O)O)c(O)cc(O)c1	MEGxm0_000373	MEGxm0_000373;ACon0_000925;NCGC00380630-01!3,5-dichloro-2-(2,4-dihydroxy-6-methoxycarbonylphenoxy)-6-methoxy-4-methylbenzoic acid;NCGC00380630-01	416.006573	1.5225399999999998	both	nihnp	pluskal_nih_03P_A2_id
QZBUWPVZSXDWSB-UHFFFAOYSA-N	QZBUWPVZSXDWSB	O=C1NC(Cc2ccccc2)C(=O)N2CCCC12	O=C1NC(Cc2ccccc2)C(=O)N2CCCC12	14705-60-3	"14705-60-3;Cyclo(Phe-Pro);Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-;Cyclo(phenylalanylprolyl);Cyclo(D-phenylalanyl-L-prolyl);Cyclo(L-prolyl-D-phenylalanyl);A 64863;3-benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Pyrrolo(2,1-f)pyrazine-1,4-dione, 2,3,6,7,8,8a-hexahydro-3-(phenylmethyl)-;3-benzyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione;NSC646119;Phenylalanyl-prolyl diketopiperazine;PYRROLO[1,2-A]PYRAZINE-1,4-DIONE,HEXAHYDRO-3-(PHENYLMETHYL)-;3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Phe-pro-diketopiperazine;MFCD00038604;L-Phe-D-Pro lactam;NSC 255998;(3S-trans)-3-Benzylhexahydropyrrolo(1,2-a)pyrazine-1,4-dione;SCHEMBL173749;cis-Cyclo(L-phenyl,L-prolyl);Cyclo-Phe-Pro-diketopiperazine;MEGxm0_000490;CHEMBL1990465;ACon0_001420;DTXSID30933019;A-64863Cyclo(phenylalanylprolyl);BCP32901;HY-P1934;EINECS 223-047-0;NSC255998;3-(Phenylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo(2,1-f)pyrazine-1,4-dione;AKOS015999981;NSC-255998;NSC-646119;NCGC00380633-02;AS-71116;NCI60_015870;SY045657;DB-049055;CS-0064705;FT-0634981;D92888;""Cyclo(-Phe-Pro);Cyclo-L-phenylalanyl-L-proline"";A929346;3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione #;Pyrrolo[1,4-dione, hexahydro-3-(phenylmethyl)-, (3R-cis)-;3-Benzyl-1-hydroxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one;Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-, (3R-cis)-;NCGC00380633-02_C14H16N2O2_Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-;NCGC00380633-01"	244.121178	0.6637899999999997	missing	nihnp	pluskal_nih_03P_A2_id
YBVIOLRRXMAGAE-UHFFFAOYSA-N	YBVIOLRRXMAGAE	COc1c(OC)c(OC)c2OCC3c4cc(O)c(OC)c(OC)c4OC3c2c1	COc1c(OC)c(OC)c2OCC3c4cc(O)c(OC)c(OC)c4OC3c2c1	DTXSID10904909	DTXSID10904909;2,3,4,9,10-Pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c][1]benzopyran-8-ol;1371184-78-9;NCGC00380634-01!2,3,4,9,10-pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol;NCGC00380634-01	390.131468	-0.7637999999999978	positive	nihnp	pluskal_nih_03P_A2_id
YTRXIFNFFGXRFV-JBAQQFLCSA-N	YTRXIFNFFGXRFV	CCCCCCCCCCCC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1OC(=O)CCCCC	CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H]1OC(C)=O	NCGC00380635-01![(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] dodecanoate	NCGC00380635-01![(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] dodecanoate;NCGC00380635-01	648.372092	3.2616000000000014	positive	nihnp	pluskal_nih_03P_A2_id
JSJIIHRNDMLJGK-UHFFFAOYSA-N	JSJIIHRNDMLJGK	COc1c2ccc(=O)oc2cc2c1C=CC(C)(C)O2	COc1c2ccc(=O)oc2cc2c1C=CC(C)(C)O2	Xanthoxyletin	"Xanthoxyletin;84-99-1;Xanthoxylin N;5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;Xanthoxyloin;69MPX4M5VD;""NSC 35542; Xanthoxylin N"";CHEBI:69929;NSC-35542;5-Methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one;UNII-69MPX4M5VD;NSC 35542;XANTHOXYLETIN [MI];MLS000876794;CHEMBL501358;MEGxp0_001370;SCHEMBL5793283;ACon1_000545;DTXSID70232891;HMS2269F07;HY-N1065;NSC35542;BDBM50428432;AKOS032962595;NCGC00168976-01;NCI60_003203;SMR000440571;XX163678;5-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-8-one;BRD-K28556256-001-01-3;Q27138273;2H,2-b:5,4-b']dipyran-2-one, 5-methoxy-8,8-dimethyl-;2-Propenoic acid,2-dimethyl-2H-1-benzopyran-6-yl)-, .delta.-lactone;2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 5-methoxy-8,8-dimethyl-;5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one,9CI;NCGC00168976-02!5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;7-HYDROXY-5-METHOXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-ACRYLIC ACID .DELTA.-LACTONE;NCGC00168976-02"	258.089209	2.47774	positive	nihnp	pluskal_nih_03P_A3_id
JLKWLPLEMBUFOD-UHFFFAOYSA-N	JLKWLPLEMBUFOD	O=C(OC1C(c2c(O)c(C(=O)c3ccc(O)cc3)c(O)cc2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OC1C(c2c(O)c(C(=O)c3ccc(O)cc3)c(O)cc2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1	ACon1_001987	ACon1_001987;NCGC00179942-01;BRD-A77319436-001-01-1;[4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate;NCGC00179942-02	560.116605	-3.219310000000001	both	nihnp	pluskal_nih_03P_A3_id
VXOZCESVZIRHCJ-LNSUSAKYSA-N	VXOZCESVZIRHCJ	CC(C)C(C)C=CC(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3	MEGxm0_000330	MEGxm0_000330;SCHEMBL14067806;ACon1_001446;NCGC00180497-01;NCGC00180497-02!;NCGC00180497-02	428.329045	6.473600000000007	missing	nihnp	pluskal_nih_03P_A3_id
LOTLMZWGLBOKFL-UHFFFAOYSA-N	LOTLMZWGLBOKFL	CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)CC(C)C)OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C	CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)CC(C)C)OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C	[2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate	[2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate;CHEBI:182480;NCGC00347539-02	720.393221	2.306800000000001	both	nihnp	pluskal_nih_03P_A3_id
POXKBPUNCDMQMW-YLVJLNSGSA-N	POXKBPUNCDMQMW	COc1c2c(=O)c3c(OC)c4c(cc3oc2ccc1Cl)OC1OC=CC41	COc1c2c(=O)c3c(OC)c4c(cc3oc2ccc1Cl)O[C@@H]1OC=C[C@H]41	NCGC00380638-01!	NCGC00380638-01!;(4R,8S)-17-Chloro-2,18-dimethoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one;NCGC00380638-01	372.040066	2.563910000000001	positive	nihnp	pluskal_nih_03P_A3_id
MHWOMRMBQGSTFS-JTCWOHKRSA-N	MHWOMRMBQGSTFS	CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(C=O)c(C)c(Cl)c1O	CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1O	Ilicicolin A	Ilicicolin A;22581-06-2;69CA58161M;LL-Z 1272-alpha;3-chloro-4,6-dihydroxy-2-methyl-5-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzaldehyde;3-Chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]benzaldehyde;BRN 2177332;3-CHLORO-4,6-DIHYDROXY-2-METHYL-5-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN-1-YL]BENZALDEHYDE;LL-Z-1272alpha;beta-Resorcylaldehyde, 5-chloro-6-methyl-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-;5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-;LL-Z1272.ALPHA.;LL-Z 1272.ALPHA.;SCHEMBL15374666;UNII-69CA58161M;DTXSID101347402;.BETA.-RESORCYLALDEHYDE, 5-CHLORO-6-METHYL-3-(3,7,11-TRIMETHYL-2,6,10-DODECATRIENYL)-;3-CHLORO-4,6-DIHYDROXY-5-((2E,6E)-3,7,11-TRIMETHYL-2,6,10-DODECATRIENYL)-2-METHYLBENZALDEHYDE;BENZALDEHYDE, 3-CHLORO-4,6-DIHYDROXY-2-METHYL-5-((2E,6E)-3,7,11-TRIMETHYL-2,6,10-DODECATRIENYL)-;NCGC00380640-01	390.196173	5.744870000000008	negative	nihnp	pluskal_nih_03P_A3_id
ZMCWALAQRPULMT-UHFFFAOYSA-N	ZMCWALAQRPULMT	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O	MFO-1	MFO-1;5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid;NCGC00380641-01	575.316643	1.0480000000000047	both	nihnp	pluskal_nih_03P_A3_id
XTWQFJODFQFTIT-UAEGTEGVSA-N	XTWQFJODFQFTIT	COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1OC1OC(CO)C(O)C(O)C1O	COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380911-01!2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	NCGC00380911-01!2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00380911-01	494.106041	-3.2133099999999986	both	nihnp	pluskal_nih_03P_A3_id
SETVRSKZJJWOPA-FLDGXQSCSA-N	SETVRSKZJJWOPA	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCc1c(O)c(C=O)c(C)c(Cl)c1O	CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O	Ascochlorin	Ascochlorin;26166-39-2;Ilicicolin D;LL-Z 1272 gamma;(-)-ascochlorin;Antibiotic LL-Z1272 gamma;PEZ8F05ODV;3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}benzaldehyde;Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-(3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadienyl)-, (1R-(1alpha(2E,4E),2beta,6beta))-;Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-((2E,4E)-3-methyl-5-((1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadien-1-yl)-;NSC 287492;Asochlorin;NSC-287492;3-CHLORO-4,6-DIHYDROXY-2-METHYL-5-((2E,4E)-3-METHYL-5-((1R,2R,6R)-1,2,6-TRIMETHYL-3-OXOCYCLOHEXYL)-2,4-PENTADIEN-1-YL)BENZALDEHYDE;3-Chloro-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2,4-pentadien-1-yl]benzaldehyde;UNII-PEZ8F05ODV;antibiotic LL-Z1272gamma;ASCOCHLORIN, (-)-;LL-Z1272.GAMMA.;CHEMBL132623;MEGxm0_000288;SCHEMBL12587094;ACon0_000201;ACon1_000947;CHEBI:156219;DTXSID601102655;ANTIBIOTIC LL-Z1272.GAMMA.;BDBM50575129;NCGC00169202-01;3-Chloro-4,6-dihydroxy-2-methyl-5-(3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadienyl)benzaldehyde (1R-(1alpha(2E,4E),2beta,6beta))-;HY-101021;CS-0020701;J-016291;BRD-K47005003-001-01-4;Q27453810;3H1;5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]benzaldehyde;5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxo-cyclohexyl]penta-2,4-dienyl]benzaldehyde;5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde;beta-Resorcylaldehyde, 5-chloro-6-methyl-3-(3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadienyl)-, (E,E)-;NCGC00169202-02	404.175437	4.469570000000006	missing	nihnp	pluskal_nih_03P_A4_id
YEUGMACLLZSLDG-UHFFFAOYSA-N	YEUGMACLLZSLDG	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1	Desferrioxamine X1	Desferrioxamine X1;ACon1_001673;CHEBI:182834;NCGC00180261-01;BRD-K82642944-001-01-2;1,11,21-trihydroxy-1,6,11,16,21,26-hexazacyclohentriacontane-2,5,12,15,22,25-hexone;NCGC00180261-02	572.316977	0.0733000000000059	both	nihnp	pluskal_nih_03P_A4_id
IHGAMZBDEOTTEW-UHFFFAOYSA-N	IHGAMZBDEOTTEW	COc1c(O)ccc(-c2c(OC)c(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)c1	COc1c(O)ccc(-c2c(OC)c(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)c1	3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid	3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid;NCGC00380643-01	506.106041	-2.061199999999997	positive	nihnp	pluskal_nih_03P_A4_id
RUOOWOZSSMOGHQ-XVNBXDOJSA-N	RUOOWOZSSMOGHQ	COc1c(O)ccc(-c2cc(=O)c3c(cc(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)C=Cc4cc(O)c(O)cc4)c3O)o2)c1	COc1c(O)ccc(-c2cc(=O)c3c(cc(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4cc(O)c(O)cc4)c3O)o2)c1	NCGC00380644-01![2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	NCGC00380644-01![2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00380644-01	948.253552	-5.368229999999983	both	nihnp	pluskal_nih_03P_A4_id
KGIKNRDXVXAZPV-RUDMXATFSA-N	KGIKNRDXVXAZPV	COc1c(O)ccc(-c2cc(=O)c3c(cc(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)C=Cc4ccc(O)cc4)c3O)o2)c1	COc1c(O)ccc(-c2cc(=O)c3c(cc(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)cc4)c3O)o2)c1	NCGC00380645-01![2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	NCGC00380645-01![2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00380645-01	932.258638	-4.611419999999983	positive	nihnp	pluskal_nih_03P_A4_id
MPAYQRIVOSEDQH-WEVVVXLNSA-N	MPAYQRIVOSEDQH	COc1c(C)c(=O)oc(C(C)=CC(C)CC(=O)O)c1	COc1c(C)c(=O)oc(/C(C)=C/C(C)CC(=O)O)c1	(E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid	(E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid;CHEBI:188543;1083198-57-5;NCGC00380646-01	266.115424	2.798980000000001	both	nihnp	pluskal_nih_03P_A4_id
RZILTIPWCHNOKU-UHFFFAOYSA-N	RZILTIPWCHNOKU	CC1(C)C2CCC1(C)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C2	CC1(C)C2CCC1(C)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C2	NCGC00380903-01!2-hydroxy-2-[2-oxo-2-[(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl)oxy]ethyl]butanedioic acid	NCGC00380903-01!2-hydroxy-2-[2-oxo-2-[(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl)oxy]ethyl]butanedioic acid;NCGC00380903-01	328.152203	1.4248999999999998	negative	nihnp	pluskal_nih_03P_A4_id
NZMMULPLBZWYSX-ZIIYPAMZSA-N	NZMMULPLBZWYSX	CC(C)Cc1cc(=O)c2c(o1)c(C1OC(CO)C(O)C(O)C1O)c(O)cc2O	CC(C)Cc1cc(=O)c2c(o1)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)cc2O	DTXSID701143781	DTXSID701143781;8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(2-methylpropyl)-4H-1-benzopyran-4-one;1359074-70-6;NCGC00380917-01!5,7-dihydroxy-2-(2-methylpropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;NCGC00380917-01	396.142032	-0.6451700000000005	both	nihnp	pluskal_nih_03P_A4_id
RFYNAVYPYXLVOM-UHFFFAOYSA-N	RFYNAVYPYXLVOM	O=C(NC(CO)Cc1ccccc1)c1ccccc1	O=C(NC(CO)Cc1ccccc1)c1ccccc1	N-Benzoyl-L-phenylalaninol	N-Benzoyl-L-phenylalaninol;4503-96-2;n-(1-hydroxy-3-phenylpropan-2-yl)benzamide;BENZOYL-L-PHENYLALANINOL;92265-06-0;S(-)-N-(alpha-Hydroxymethylphenethyl)benzamide;NSC306230;NSC 306230;MLS000699503;MEGxm0_000140;SCHEMBL3682310;CHEMBL1731675;NIOSH/CV5379045;ACon0_001484;ACon1_002243;2-Benzamido-3-phenyl-1-propanol;HMS2518H24;NSC117755;AKOS009104686;N-(1-benzyl-2-hydroxyethyl)benzamide;NSC-117755;NSC-306230;NCGC00170025-01;DA-40512;SMR000230356;DS-002401;N-(alpha-(Hydroxymethyl)phenethyl)benzamide;CV53790450;FT-0763789;Benzamide, N-(alpha-(hydroxymethyl)phenethyl)-;AR-360/42760841;BRD-A81112810-001-01-0;Z1117859559;Benzamide, N-(1-(hydroxymethyl)-2-phenylethyl)-, (S)-;NCGC00170025-02!N-(1-hydroxy-3-phenylpropan-2-yl)benzamide;NCGC00170025-02	255.125929	1.9105799999999995	both	nihnp	pluskal_nih_03P_A5_id
MMMVWBXLRFTTSV-UHFFFAOYSA-N	MMMVWBXLRFTTSV	CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO	CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO	1175543-03-9	1175543-03-9;MEGxm0_000031;ACon0_000573;ACon1_001536;NCGC00180404-01;BRD-A91784542-001-01-9;4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one;NCGC00180404-02	268.167459	1.0422	negative	nihnp	pluskal_nih_03P_A5_id
GTNPVPDWWGQDMU-QMMNKCGOSA-N	GTNPVPDWWGQDMU	CC1(O)CC2(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3S)=CC3=C(C(=O)c4c(C3=O)c(O)ccc4)C2(O)C(=O)C1O	CC1(O)CC2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3S)=CC3=C(C(=O)c4c(C3=O)c(O)ccc4)C2(O)C(=O)C1O	NCGC00380651-01!5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione	NCGC00380651-01!5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione;NCGC00380651-01	728.162235	-5.481429999999987	both	nihnp	pluskal_nih_03P_A5_id
RHMLNHISYIRGFH-UHFFFAOYSA-N	RHMLNHISYIRGFH	CC(=O)c1c2oc3cccc(O)c3c(=O)c2c(C(=O)O)cc1CC(=O)O	CC(=O)c1c2oc3cccc(O)c3c(=O)c2c(C(=O)O)cc1CC(=O)O	NCGC00380908-01	NCGC00380908-01	356.053217	1.59621	missing	nihnp	pluskal_nih_03P_A5_id
GXBVJTTXZBEHQB-UHFFFAOYSA-N	GXBVJTTXZBEHQB	Cc1cc(O)c2c(=O)c3c(cccc3O)c(=O)oc2c1	Cc1cc(O)c2c(=O)c3c(cccc3O)c(=O)oc2c1	Alternaphenol B	Alternaphenol B;J3.656.659K;NCGC00380912-01!1,10-dihydroxy-3-methylbenzo[c][1]benzoxepine-6,11-dione;NCGC00380912-01	270.052823	1.98943	positive	nihnp	pluskal_nih_03P_A5_id
UBYOEDLUKKPPPN-UHFFFAOYSA-N	UBYOEDLUKKPPPN	COC(=O)c1c2c(=O)c3c(O)cc(CO)cc3oc2ccc1	COC(=O)c1c2c(=O)c3c(O)cc(CO)cc3oc2ccc1	SYDOWININ A	SYDOWININ A;58450-01-4;ZS4IVQ1908;CHEBI:68227;methyl 8-hydroxy-6-(hydroxymethyl)-9-oxoxanthene-1-carboxylate;Methyl 8-hydroxy-6-(hydroxymethyl)-9-oxo-xanthene-1-carboxylate;methyl 8-hydroxy-6-(hydroxymethyl)-9-oxo-9H-xanthene-1-carboxylate;8-Hydroxy-6-hydroxymethyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester;9H-Xanthene-1-carboxylic acid, 8-hydroxy-6-(hydroxymethyl)-9-oxo-, methyl ester;UNII-ZS4IVQ1908;MEGxm0_000150;CHEMBL1812028;ACon1_000704;DTXSID00635917;NCGC00169440-01;BRD-K19034484-001-01-6;Q27136720;NCGC00169440-02!methyl 8-hydroxy-6-(hydroxymethyl)-9-oxoxanthene-1-carboxylate;NCGC00169440-02	300.063388	1.4019199999999998	missing	nihnp	pluskal_nih_03P_A6_id
MRPDHXXPDCVBPQ-AATRIKPKSA-N	MRPDHXXPDCVBPQ	CC(C=CC1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside	(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside;2-[(E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol;MLS000863584;MEGxp0_000070;CHEMBL1365711;ACon1_000666;CHEBI:125143;CHEBI:172625;HMS2270P19;LMFA13010057;NCGC00169478-01;NCGC00169478-03;SMR000440724;BRD-A11731846-001-01-0;NCGC00169478-02	390.225368	-0.7042999999999997	negative	nihnp	pluskal_nih_03P_A6_id
SWYRVCGNMNAFEK-CLCVOTHJSA-N	SWYRVCGNMNAFEK	CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)OC1OC(CO)C(O)C(O)C1O	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3,5,5-Trimethyl-4beta-hydroxy-4-[3-(beta-D-glucopyranosyloxy)-1-butenyl]-2-cyclohexene-1-one	3,5,5-Trimethyl-4beta-hydroxy-4-[3-(beta-D-glucopyranosyloxy)-1-butenyl]-2-cyclohexene-1-one;MEGxp0_000025;MEGxp0_000524;ACon1_000653;CHEBI:139452;NCGC00169491-01;NCGC00169491-03;BRD-A05420786-001-01-0;(4S)-4-Hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one;NCGC00169491-03_C19H30O8_2-Cyclohexen-1-one, 4-[(1E)-3-(beta-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-3,5,5-trimethyl-, (4S)-;NCGC00169491-02	386.194068	-0.5759999999999996	both	nihnp	pluskal_nih_03P_A6_id
MHCYVCDXRQGUFW-UHFFFAOYSA-N	MHCYVCDXRQGUFW	CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O	CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O	ACon1_001929	ACon1_001929;NCGC00179993-01;NCGC00179993-02!;BRD-A87663353-001-01-9;NCGC00179993-02	360.120903	-0.3312300000000004	both	nihnp	pluskal_nih_03P_A6_id
YFIMUDXPJZVJJO-UWVGGRQHSA-N	YFIMUDXPJZVJJO	CCCCC(O)C1CC(OC)=CC(=O)O1	CCCC[C@H](O)[C@@H]1CC(OC)=CC(=O)O1	Pestalotin	Pestalotin;34565-32-7;(+/-)-Pestalotin;(2S)-2-[(1S)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one;(-)-pestalotin;(2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one;6-(1-hydroxypentyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one;ACon1_001546;DTXSID20956075;CHEBI:182798;NCGC00180394-01;HY-119328;CS-0067052;BRD-K86217670-001-01-9;(6S)-6-[(1S)-1-Hydroxypentyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one;NCGC00180394-02	214.120509	1.3833	positive	nihnp	pluskal_nih_03P_A6_id
WCFJCDWCDZAMPA-ANVLWLQNSA-N	WCFJCDWCDZAMPA	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(C)C(=O)O	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(C)C(=O)O	2-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]propanoic acid	2-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]propanoic acid;NCGC00380656-01	461.160515	4.058000000000003	both	nihnp	pluskal_nih_03P_A6_id
SWLNXMJZQXZBCB-QQYDYBFASA-N	SWLNXMJZQXZBCB	CCCCCC=CC(CCCCCCCC=CC=CC(=O)NCC(C)C)OO	CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO	CHEBI:181015	CHEBI:181015;(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide;NCGC00380659-01!(2E,4E,14E)-13-hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide;NCGC00380659-01	393.324294	6.596400000000006	positive	nihnp	pluskal_nih_03P_A6_id
JMCVYQUHLKARLD-UHFFFAOYSA-N	JMCVYQUHLKARLD	O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(O)C3O)cc(O)cc2)C(O)C(O)C1O)c1ccccc1	O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(O)C3O)cc(O)cc2)C(O)C(O)C1O)c1ccccc1	MEGxp0_001169	MEGxp0_001169;ACon1_000974;NCGC00169797-01;BRD-A37300517-001-01-2;[3,4,5-trihydroxy-6-[4-hydroxy-2-[(1,2,3,6-tetrahydroxycyclohexanecarbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate;NCGC00169797-03	580.179206	-2.9478399999999967	both	nihnp	pluskal_nih_03P_A7_id
MPOXQBRZHHNMER-RVZXZRSKSA-N	MPOXQBRZHHNMER	CCCC=CC=CC1CC(O)C(O)C(=O)C1CO	CCC/C=C/C=C/C1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO	(2R,3R,6R)-5-[(1E,3E)-Hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one	(2R,3R,6R)-5-[(1E,3E)-Hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one;MEGxm0_000175;ACon0_000651;ACon1_000286;CHEBI:181305;NCGC00180708-01;BRD-A51527067-001-01-5;NCGC00180708-02	254.151809	0.8181999999999998	missing	nihnp	pluskal_nih_03P_A7_id
RNCWKUCWPBNWOH-SOFGYWHQSA-N	RNCWKUCWPBNWOH	CCC(C)CC(C)C=CCCC(O)C(Cc1ccc(O)cc1)NC	CCC(C)CC(C)/C=C/CCC(O)C(Cc1ccc(O)cc1)NC	4-[(E)-3-Hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol	4-[(E)-3-Hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol;CHEBI:181013;92802-16-9;NCGC00380664-01	333.266779	3.7751800000000015	positive	nihnp	pluskal_nih_03P_A7_id
VXAHTPDZSOTOPQ-XCVCLJGOSA-N	VXAHTPDZSOTOPQ	O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2c(O)c3c(cc2)c(=O)cc(-c2cc(O)c(O)cc2)o3)C(O)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2c(O)c3c(cc2)c(=O)cc(-c2cc(O)c(O)cc2)o3)C(O)C(O)C1O	[6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	[6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00380922-01	594.137341	-0.5499100000000005	both	nihnp	pluskal_nih_03P_A7_id
ORMBYUPZHHWUEM-UHFFFAOYSA-N	ORMBYUPZHHWUEM	CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(OC(=O)c2ccc(O)cc2)c(O)cc1	CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(OC(=O)c2ccc(O)cc2)c(O)cc1	[5-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate	[5-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate;NCGC00380926-01	422.172939	2.3094200000000003	both	nihnp	pluskal_nih_03P_A7_id
CGKWSLSAYABZTL-UHFFFAOYSA-N	CGKWSLSAYABZTL	CC(C)=CCc1c(O)ccc(C2CC(=O)c3c(O)cc(O)cc3O2)c1	CC(C)=CCc1c(O)ccc(C2CC(=O)c3c(O)cc(O)cc3O2)c1	Licoflavanone	Licoflavanone;(2S)-abyssinone II;CHEMBL457680;5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one;(S)-4',5,7-Trihydroxy-3'-prenylflavanone;119240-82-3;SCHEMBL3364539;CHEBI:174568;BDBM50251004;LMPK12140288;4',5,7-trihydroxy-3'-prenylflavanone;5,7-Dihydroxy-2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)chroman-4-one;5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one;NCGC00380927-01	340.131074	2.00483	negative	nihnp	pluskal_nih_03P_A7_id
WRXVPTMENPZUIZ-UHFFFAOYSA-N	WRXVPTMENPZUIZ	CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	NSC641258	NSC641258;3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;Kaempferol 3-O-(2,6-di-O-alpha-L-rhamnopyranosyl)-beta-D-galactopyranoside;Kaempferol 3-O-(2,6-di-O-.alpha.-L-rhamnopyranosyl)-.beta.- D-galactopyranoside;MEGxp0_001432;CHEMBL2005346;ACon1_002437;CHEBI:169541;NSC-641258;Kaempferol 3-(2G-rhamnosylrobinobioside);NCI60_013917;B0005-465820;3-O-[2,6-Di-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl] kaempferol;Kaempferol 3-O-(2,6-di-O-alpha-L-rhamnopyranosyl)-beta- D-galactopyranoside;3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2,6-bis-O-(6-deoxyhexopyranosyl)hexopyranoside;NCGC00169848-02	740.216379	-4.299089999999995	both	nihnp	pluskal_nih_03P_A8_id
OQXBCMJIIDQITC-PJROZREGSA-N	OQXBCMJIIDQITC	CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccccc2)C(OC(=O)C=Cc2ccccc2)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O	MEGxp0_000445	MEGxp0_000445;ACon1_002008;NCGC00179920-01;BRD-K20741541-001-01-4;NCGC00179920-02![(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-4-yl] (E)-3-phenylprop-2-enoate;NCGC00179920-02	768.262935	-0.3193199999999935	both	nihnp	pluskal_nih_03P_A8_id
KKEKLEUWEJUCRA-UHFFFAOYSA-N	KKEKLEUWEJUCRA	C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol	2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol;41551-58-0;MEGxp0_000378;ACon0_001006;CHEBI:175340;DTXSID701129656;(1S,2R)-2-(4-allyl-2,6-Dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol-rel-;2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol;alpha-[1-[2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol;Benzenemethanol, .alpha.-[(1R)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-3,4,5-trimethoxy-, (.alpha.S)-rel-;Benzenemethanol, .alpha.-[(1R)-1-[2,6-dimethoxy-4-(2-propenyl)phenoxy]ethyl]-3,4,5-trimethoxy-, (.alpha.S)-rel;Benzenemethanol, .alpha.-[1-[2,6-dimethoxy-4-(2-propenyl)phenoxy]ethyl]-3,4,5-trimethoxy-, (R*,S*)-;NCGC00380669-01!2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol;NCGC00380669-01	418.199153	1.0751200000000003	positive	nihnp	pluskal_nih_03P_A8_id
LJSWMDKKEBOERP-LBPRGKRZSA-N	LJSWMDKKEBOERP	Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)O)C3	Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3	DTXSID90964182	DTXSID90964182;CHEBI:182467;(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one;CS-0514093;(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrouro[3,2-g]chromen-5-one;(S)-4-Hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one;4-Hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-5H-furo[3,2-g][1]benzopyran-5-one;NCGC00380671-01	276.099774	1.31865	positive	nihnp	pluskal_nih_03P_A8_id
DXHRROZVQMDXOO-YJIGRPHCSA-N	DXHRROZVQMDXOO	CCCCCC=CC(CCCCCCCC=CC=CC(=O)N1CCCCC1)OO	CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO	CHEBI:181281	CHEBI:181281;(2E,4E,14E)-13-Hydroperoxy-1-piperidin-1-ylicosa-2,4,14-trien-1-one;NCGC00380898-01!(2E,4E,14E)-13-hydroperoxy-1-piperidin-1-ylicosa-2,4,14-trien-1-one;NCGC00380898-01	405.324294	6.836700000000007	positive	nihnp	pluskal_nih_03P_A8_id
ISHUKYBHEZATMQ-UHFFFAOYSA-N	ISHUKYBHEZATMQ	OCC1OC(c2c(O)cc(C3C(c4ccc(O)cc4)OC(c4ccc(O)cc4)C3c3cc(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3)cc2O)C(O)C(O)C1O	OCC1OC(c2c(O)cc(C3C(c4ccc(O)cc4)OC(c4ccc(O)cc4)C3c3cc(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3)cc2O)C(O)C(O)C1O	2-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol	2-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-{4-[4-{3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol;DTXSID20904899;1332765-38-4;NCGC00380923-01	796.25785	-2.77252	negative	nihnp	pluskal_nih_03P_A8_id
MLOMRDQPPYHSAX-QSDFBURQSA-N	MLOMRDQPPYHSAX	COc1c(OC)c(OC2OC(CO)C(O)C(O)C2O)c2oc(=O)ccc2c1	COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(=O)ccc2c1	6,7-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one	6,7-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;6,7-Dimethoxy-2-oxo-2H-chromen-8-yl beta-D-glucopyranoside;6,7-Dimethoxy-8-(beta-D-glucopyranosyloxy)-2H-1-benzopyran-2-one;58970-71-1;MEGxp0_000485;ACon1_000636;CHEBI:183791;DTXSID101346923;NCGC00168890-01;BRD-K11810145-001-01-8;NCGC00168890-02	384.105647	-1.926859999999997	negative	nihnp	pluskal_nih_03P_A9_id
KNCNSYQYJUBLPW-UHFFFAOYSA-N	KNCNSYQYJUBLPW	COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3cc(O)c(O)cc3)cc(=O)oc2c1	COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3cc(O)c(O)cc3)cc(=O)oc2c1	NCGC00169437-01	NCGC00169437-01;5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one;MEGxp0_000948;ACon1_000707;CHEBI:189136;BRD-A72694303-001-01-2;NCGC00169437-02	594.15847	-3.234789999999996	both	nihnp	pluskal_nih_03P_A9_id
WAHUIEHYVBLIER-UHFFFAOYSA-N	WAHUIEHYVBLIER	COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1	COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1	ACon1_001848	ACon1_001848;NCGC00180079-01;BRD-A88538722-001-01-6;5-hydroxy-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxylphenyl)-3-heptanone;7-(4-Hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-hydroxy-3-heptanone;NCGC00180079-02	344.162374	1.49525	both	nihnp	pluskal_nih_03P_A9_id
JRWYAESVJOLYCQ-UHFFFAOYSA-N	JRWYAESVJOLYCQ	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C	NCGC00380672-01!2-[3-(6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl)-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid	NCGC00380672-01!2-[3-(6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl)-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid;NCGC00380672-01	592.324748	3.948900000000002	both	nihnp	pluskal_nih_03P_A9_id
WCFYXOLUODJLKB-AATRIKPKSA-N	WCFYXOLUODJLKB	CC=Cc1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1	C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1	Machilin D	Machilin D;2-Methoxy-4-[1-hydroxy-2-[2-methoxy-4-(1-propenyl)phenoxy]propyl]phenol;MEGxp0_000093;SCHEMBL15004066;4-[1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol;NCGC00380673-01!4-[1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol;NCGC00380673-01	344.162374	1.98434	both	nihnp	pluskal_nih_03P_A9_id
RMVGZKPTURZUMZ-MHWRWJLKSA-N	RMVGZKPTURZUMZ	CC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC(c4c(O)c(C(=O)CCc5ccc(O)cc5)c(OC5OC(CO)C(O)C5O)cc4O)C(O)C3O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C1O	CC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC(c4c(O)c(C(=O)CCc5ccc(O)cc5)c(OC5OC(CO)C(O)C5O)cc4O)C(O)C3O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C1O	NCGC00380674-01![5-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-[6-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]phenyl]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	NCGC00380674-01![5-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-[6-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]phenyl]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00380674-01	1032.347453	-3.3073899999999905	both	nihnp	pluskal_nih_03P_A9_id
QXXKEARZEYWTST-QLHFFRPFSA-N	QXXKEARZEYWTST	COc1c(OC)cc(C=CC(=O)OCC2OC(OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)C(O)C(O)C2O)cc1	COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1	[(2R,3S,4S,5R,6R)-6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate	[(2R,3S,4S,5R,6R)-6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;NCGC00380675-01	698.257456	-0.4383899999999985	both	nihnp	pluskal_nih_03P_A9_id
DUMQPTRUYCCSEZ-UHFFFAOYSA-N	DUMQPTRUYCCSEZ	COc1c(CO)c(CO)cc(OCC=C(C)C)c1C	COc1c(CO)c(CO)cc(OCC=C(C)C)c1C	Zinniol	Zinniol;17811-28-8;[2-(hydroxymethyl)-3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanol;3-Methoxy-4-methyl-5-(3-methyl-2-butenyloxy)-1,2-benzenedimethanol;ACon1_002206;CHEBI:10117;2XM821R13R;NSC-125427;AC1L3DE3;UNII-2XM821R13R;AC1Q563R;NSC 125427;SCHEMBL3117461;CHEMBL1973111;DTXSID10170425;Zinniol, >=90% (LC/MS-UV);NSC125427;BS-1543;NCGC00179724-01;NCI60_000594;BRD-K31553865-001-01-8;Q27108590;1,2-Benzenedimethanol, 3-methoxy-4-methyl-5-((3-methyl-2-butenyl)oxy)-;NCGC00179724-02	266.151809	1.24427	positive	nihnp	pluskal_nih_03P_A10_id
RKKPUBAAIGFXOG-YTXTXJHMSA-N	RKKPUBAAIGFXOG	CC=CC=CC(=O)c1c(O)c(C)c(O)c(C)c1	C/C=C/C=C/C(=O)c1c(O)c(C)c(O)c(C)c1	Sorbicillin	Sorbicillin;79950-85-9;(2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one;2V94TML24G;3-Hydroxy-2,4-dimethyl-6-(1-oxo-hexa-2,4-dienyl)phenol;Osrbicilin;(2E,4E)-1-(2,4-Dihydroxy-3,5-dimethylphenyl)-2,4-hexadien-1-one;2,4-Hexadien-1-one, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-, (2E,4E)-;UNII-2V94TML24G;MEGxm0_000242;SCHEMBL3122114;CHEMBL4437946;ACon0_000046;ACon1_001459;CHEBI:167836;DTXSID601347883;NCGC00180484-01;MS-23330;HY-146748;CS-0438616;BRD-K91836452-001-01-3;Q27255645;(2E,4E)-1-(2,4-Dihydroxy-3,5-dimethylphenyl)-2,4-hexadien-1-one #;2,4-Hexadien-1-one, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-, (E,E)-;NCGC00180484-02	232.109944	1.94069	missing	nihnp	pluskal_nih_03P_A10_id
GWVGVAPNTKLROZ-UHFFFAOYSA-N	GWVGVAPNTKLROZ	COc1c(O)ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c1	COc1c(O)ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c1	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one;NCGC00380677-01	370.141638	1.5510199999999998	negative	nihnp	pluskal_nih_03P_A10_id
JQBVDJFDZQVCGH-UHFFFAOYSA-N	JQBVDJFDZQVCGH	COc1c(C(OC(=O)C=C(C)C)C(O)C(C)(C)O)cc2ccc(=O)oc2c1	COc1c(C(OC(=O)C=C(C)C)C(O)C(C)(C)O)cc2ccc(=O)oc2c1	NCGC00380679-01![2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-methylbut-2-enoate	NCGC00380679-01![2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-methylbut-2-enoate;NCGC00380679-01	376.152203	2.43825	positive	nihnp	pluskal_nih_03P_A10_id
LKVIDBLGZHMPCV-HLAATANNSA-N	LKVIDBLGZHMPCV	CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O	5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;NCGC00380680-01	726.200729	-5.038689999999988	both	nihnp	pluskal_nih_03P_A10_id
IQAYAOLLEWADRD-MQUIJDNUSA-N	IQAYAOLLEWADRD	CCC(O)CCCOC1OC(CO)C(O)C(O)C1O	CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380681-01	NCGC00380681-01	280.152203	-1.645999999999999	negative	nihnp	pluskal_nih_03P_A10_id
LTGJEIZAUFPWTC-UHFFFAOYSA-N	LTGJEIZAUFPWTC	Cc1c2cc(CO)oc(=O)c2cc(O)c1	Cc1c2cc(CO)oc(=O)c2cc(O)c1	CHEBI:181505	CHEBI:181505;7-Hydroxy-3-(hydroxymethyl)-5-methylisochromen-1-one;NCGC00380696-01!7-hydroxy-3-(hydroxymethyl)-5-methylisochromen-1-one;NCGC00380696-01	206.057909	1.1989599999999998	both	nihnp	pluskal_nih_03P_A10_id
GZLIPAFSJXROEC-UHFFFAOYSA-N	GZLIPAFSJXROEC	CC(C)=CCCC(C)(O)C1Cc2c(O1)c(CC=C(C)C)cc(C(=O)O)c2	CC(C)=CCCC(C)(O)C1Cc2c(O1)c(CC=C(C)C)cc(C(=O)O)c2	Myrsinoic acid B	Myrsinoic acid B;2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid;2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid;5-carboxy-2,3-dihydro-2-(1',5'-dimethyl-1'-hydroxy-4'-hexenyl)-7-(3''-methyl-2''-butenyl)benzofuran;SCHEMBL13425367;ACon1_002027;CHEBI:66427;NCGC00179902-01;BRD-A84851829-001-01-9;Q27134987;NCGC00179902-03	358.214409	4.067860000000003	both	nihnp	pluskal_nih_03P_A11_id
BMBSGGZMJQTQSO-LURJTMIESA-N	BMBSGGZMJQTQSO	CC(O)c1nc(=O)c2ccccc2[nH]1	C[C@H](O)c1nc(=O)c2ccccc2[nH]1	NCGC00180442-02	NCGC00180442-02	190.074228	1.3931599999999995	both	nihnp	pluskal_nih_03P_A11_id
VFNQXFLXWICPJF-ACIZLPDLSA-N	VFNQXFLXWICPJF	CC(OC(=O)C=Cc1cc(O)c(O)cc1)(C(=O)O)C(O)CO	C[C@@](OC(=O)/C=C/c1cc(O)c(O)cc1)(C(=O)O)[C@@H](O)CO	CHEMBL4281688	CHEMBL4281688;(2s,3s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-2-methylbutanoic acid;MEGxp0_000073;ACon1_000234;CHEBI:182482;BDBM50466100;NCGC00180754-01;(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-2-methylbutanoic acid;NCGC00180754-02!(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-2-methylbutanoic acid;NCGC00180754-02	312.084517	-1.12883	negative	nihnp	pluskal_nih_03P_A11_id
QFTPTUOKFIIFJH-AATRIKPKSA-N	QFTPTUOKFIIFJH	CC(C=CC1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	Dihydroroseoside	Dihydroroseoside;MLS000876984;4-hydroxy-3,3,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one;SMR000440620;142235-28-7;MEGxp0_000072;CHEMBL1311580;SCHEMBL24481906;ACon1_000198;BDBM76192;CHEBI:167775;cid_16196969;HMS2270F21;NCGC00180790-01;4-[(E)-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethyl-4-oxidanyl-cyclohexan-1-one;4-hydroxy-3,3,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohexan-1-one;4-hydroxy-3,3,5-trimethyl-4-[(E)-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxybut-1-enyl]cyclohexanone;4-hydroxy-3,3,5-trimethyl-4-[(E)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]but-1-enyl]-1-cyclohexanone;NCGC00180790-02!4-hydroxy-3,3,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one;NCGC00180790-02	388.209718	-0.4960999999999993	negative	nihnp	pluskal_nih_03P_A11_id
XCRBJSLPMIXFOO-UHFFFAOYSA-N	XCRBJSLPMIXFOO	COc1c(OC)cc(C2OC(c3ccc(O)cc3)C(C)C2C)cc1	COc1c(OC)cc(C2OC(c3ccc(O)cc3)C(C)C2C)cc1	4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol	4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol;NCGC00347542-02	328.167459	2.9975500000000013	positive	nihnp	pluskal_nih_03P_A11_id
YMFLMFCNFNRUFO-MGDWAEGFSA-N	YMFLMFCNFNRUFO	COC(=O)Cc1c(O)c(O)c(O)cc1C(=O)OC1C(OC(=O)c2cc(O)c(O)c(O)c2)OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1	COC(=O)Cc1c(O)c(O)c(O)cc1C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1	[(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate	[(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate;NCGC00380685-01	860.128352	-5.40236999999999	negative	nihnp	pluskal_nih_03P_A11_id
NFBYZSYLZUMCFV-JJRRTKJUSA-N	NFBYZSYLZUMCFV	C=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1OC(C)C(O)C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C1O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	MEGxp0_000288	MEGxp0_000288;ACon1_000340;CHEBI:182438;NCGC00169170-01;NCGC00169170-02	1084.530168	-3.72859999999999	both	nihnp	pluskal_nih_03P_A12_id
QYNCIWOOLDANTG-UHFFFAOYSA-N	QYNCIWOOLDANTG	Cc1c(O)cc(C(C)C)c(O)c1-c1c(O)c(C(C)C)cc(O)c1C	Cc1c(O)cc(C(C)C)c(O)c1-c1c(O)c(C(C)C)cc(O)c1C	ACon1_002022	ACon1_002022;NCGC00179907-01;NCGC00179907-02!3-(2,5-dihydroxy-6-methyl-3-propan-2-ylphenyl)-2-methyl-5-propan-2-ylbenzene-1,4-diol;NCGC00179907-02	330.183109	2.59114	negative	nihnp	pluskal_nih_03P_A12_id
DGYASNDHNSXGSL-UHFFFAOYSA-N	DGYASNDHNSXGSL	COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)(O)C2C)c1	COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)(O)C2C)c1	ACon1_001429	ACon1_001429;CHEBI:192669;NCGC00180516-01;BRD-A94046086-001-01-2;2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol;NCGC00180516-04!2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol;NCGC00180516-04	360.157288	1.3556399999999995	missing	nihnp	pluskal_nih_03P_A12_id
MIZMDSVSLSIMSC-VYLWARHZSA-N	MIZMDSVSLSIMSC	CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C1=O	CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	Enniatin B	Enniatin B;917-13-5;3-N-Methylvaline Enniatin;H02S2TZR95;(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;CHEBI:64649;(3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;Enniatins;UNII-H02S2TZR95;ENNIATIN B [MI];MLS000876784;CHEMBL469036;MEGxm0_000284;SCHEMBL20335498;ACon0_000434;ACon1_001415;DTXSID30891862;HMS2269N19;HY-N3806;AKOS032948909;NCGC00180529-01;BE162722;SMR000440570;CS-0024254;BRD-K01613490-001-01-9;Q27133360;(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15, 18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8, 11,14,17-hexone;2,8,14-Triaza-3,6,9,12,15,18-hexakis(methylethyl)-2,8,14-trimethyl-5,11,17-trioxacyclooctadecane-1,4,7,10,13,16-hexaone;CYCLO((2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-VALYL-(2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-VALYL-(2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-VALYL);NCGC00180529-03	639.40948	3.1524000000000054	positive	nihnp	pluskal_nih_03P_A12_id
RCCBGOMNZWYBTJ-UHFFFAOYSA-N	RCCBGOMNZWYBTJ	CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C	CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C	CHEBI:181245	CHEBI:181245;NCGC00380699-01!;[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate;NCGC00380699-01	684.408477	0.5993000000000017	both	nihnp	pluskal_nih_03P_A12_id
FFDULTAFAQRACT-XKBSQSBASA-N	FFDULTAFAQRACT	COc1c(OC2OC(CO)C(O)C(O)C2O)c(OC)cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1	Liriodendrin	Liriodendrin;Acanthoside D;573-44-4;(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;CHEMBL445823;MEGxp0_000893;SCHEMBL5081926;(2S,3R,4S,5S,6R)-2-(4-(6-(3,5-DIMETHOXY-4-((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXYPHENYL)-1,3,3A,4,6,6A-HEXAHYDROFURO(3,4-C)FURAN-3-YL)-2,6-DIMETHOXYPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL;BDBM50480326;(+)-SYRINGARESINOL-DI-.BETA.-D-GLUCOPYRANOSIDE;(+)-SYRINGARESINOL 4,4'-DI-O-.BETA.-D-GLUCOPYRANOSIDE;((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-.BETA.-D-GLUCOPYRANOSIDE;.BETA.-D-GLUCOPYRANOSIDE, ((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-;.BETA.-D-GLUCOPYRANOSIDE, (TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-, (1S-(1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.))-;[(1s,3ar,4s,6ar)-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxy-4,1-phenylene) bis-beta-d-glucopyranoside;NCGC00380723-01	742.268415	-4.730279999999986	both	nihnp	pluskal_nih_03P_A12_id
KVTYWHGIZSCFLG-UHFFFAOYSA-N	KVTYWHGIZSCFLG	CCCCCC(=O)Cc1c2C(=O)Oc3c(Oc2cc(O)c1)c(CCCCC)c(C(=O)O)c(O)c3	CCCCCC(=O)Cc1c2C(=O)Oc3c(Oc2cc(O)c1)c(CCCCC)c(C(=O)O)c(O)c3	Physodic acid	Physodic acid;Physodalin;84-24-2;NSC-685589;X901BNT6BF;3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid;CHEMBL171637;NSC5916;NSC-5916;NSC685589;3,8-Dihydroxy-11-oxo-1-(2-oxo-heptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid;3,8-Dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylic acid;SMR000386934;CCRIS 5524;NSC 5916;UNII-X901BNT6BF;Physodic acid, 5;11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-;11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-;C26H30O8;PHYSODIC ACID [MI];cid_65751;MLS001049102;MLS003901469;REGID_for_CID_65751;SCHEMBL10383128;DTXSID40232883;CHEBI:144191;HMS2271M06;BDBM50056904;STL564806;AKOS030492944;NCGC00246211-01;Q27293701;11H-Dibenzo[b,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-;3,8-DIHYDROXY-11-OXO-1-(2-OXOHEPTYL)-6-PENTYL-11H-DIBENZO(B,E)(1,4)DIOXEPIN-7-CARBOXYLIC ACID;3,8-Dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylic acid #;3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid;4,4',6'-TRIHYDROXY-6-(2-OXOHEPTYL)-2'-PENTYL-2,3'-OXYDIBENZOIC ACID-.EPSILON.-LACTONE;NCGC00246211-02	470.194068	3.014610000000001	both	nihnp	pluskal_nih_03P_C2_id
VEZXFTKZUMARDU-UHFFFAOYSA-N	VEZXFTKZUMARDU	CC(C)=CCc1c(O)c2c(cc1O)oc1c(c(CC=C(C)C)c(O)c(O)c1)c2=O	CC(C)=CCc1c(O)c2c(cc1O)oc1c(c(CC=C(C)C)c(O)c(O)c1)c2=O	gamma-Mangostin	gamma-Mangostin;31271-07-5;Normangostin;1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one;1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;G7HS6P8ZEC;CHEMBL260553;CHEBI:67548;9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-;r-mangostin;g-Mangostin;gamma- Mangostin;UNII-G7HS6P8ZEC;1,3,6,7-Tetrahydroxy-2,5-bis(3-methyl-2-butenyl)-9H-xanthen-9-one;SCHEMBL3753526;DTXSID50185194;HY-N1957;gamma-Mangostin, >=98% (HPLC);2,8-Bis(3-methyl-2-butenyl)-1,3,6,7-tetrahydroxy-9H-xanthen-9-one;BDBM50241453;MFCD00951752;PDSP1_000060;PDSP2_000060;AKOS022190352;7-O-DEMETHYL-.ALPHA.-MANGOSTIN;AC-35173;MS-26679;CS-0018275;FT-0686617;Q-100393;Q27136016;1,3,6,7-Tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9CI;1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)-9H-xanthen-9-one;1,7-BIS(3-METHYLBUT-2-ENYL)-2,3,6,8-TETRAKIS(OXIDANYL)XANTHEN-9-ONE;9H-XANTHEN-9-ONE, 1,3,6,7-TETRAHYDROXY-2,8-BIS(3-METHYL-2-BUTEN-1-YL);NCGC00347413-02	396.157288	2.8699900000000023	positive	nihnp	pluskal_nih_03P_C2_id
UIWUAELYQAENKN-AATRIKPKSA-N	UIWUAELYQAENKN	CC=Cc1cc2c(OC(c3cc4c(OCO4)c(OC)c3)C2C)c(OC)c1	C/C=C/c1cc2c(OC(c3cc4c(OCO4)c(OC)c3)C2C)c(OC)c1	50354-06-8	50354-06-8;CID 51136584;4-methoxy-6-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole;6-[2,3-Dihydro-7-methoxy-3-methyl-5-(1-propenyl)benzofuran-2-yl]-4-methoxy-1,3-benzodioxole;NCGC00347743-02!4-methoxy-6-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole;NCGC00347743-02	354.146724	2.2266200000000005	positive	nihnp	pluskal_nih_03P_C2_id
CUVKAUWOMPJEMI-UHFFFAOYSA-N	CUVKAUWOMPJEMI	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1	82597-82-8	82597-82-8;3-benzyl-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione;Cyclo(-Phe-Trp);3-((1H-Indol-3-yl)methyl)-6-benzylpiperazine-2,5-dione;Isorugulosuvine;Cyclo(-L-Phe-L-Trp);3-[(1h-indol-3-yl)methyl]-6-benzylpiperazine-2,5-dione;MEGxm0_000093;MEGxm0_000102;SCHEMBL17867293;ACon0_001421;DTXSID501002808;2,5-Piperazinedione, 3-(1H-indol-3-ylmethyl)-6-(phenylmethyl)-;MFCD00237619;AKOS027251040;BS-1237;CS-0208904;3-benzyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione;3-(1H-Indol-3-ylmethyl)-6-(phenylmethyl)-2,5-piperazinedione;3-Benzyl-6-[(1H-indol-3-yl)methyl]-3,6-dihydropyrazine-2,5-diol;NCGC00347762-02!3-benzyl-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione;NCGC00347762-02	333.147727	1.398459999999999	both	nihnp	pluskal_nih_03P_C2_id
AYAUOXWJIWVPSO-UHFFFAOYSA-N	AYAUOXWJIWVPSO	CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C	CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C	Myrtucommulone B	Myrtucommulone B;54247-23-3;6,8-dihydroxy-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione;4,9-Dihydro-6,8-dihydroxy-2,2,4,4-tetramethyl-9-(1-methylethyl)-5-(2-methyl-1-oxopropyl)-1H-xanthene-1,3(2H)-dione;DTXSID80432426;CCG-205907;6,8-Dihydroxy-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-(propan-2-yl)-4,9-dihydro-1H-xanthene-1,3(2H)-dione;NCGC00384769-01!6,8-dihydroxy-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione;NCGC00384769-01	414.204239	3.0301500000000017	negative	nihnp	pluskal_nih_03P_C2_id
IMMCRIJMXKHWHH-UHFFFAOYSA-N	IMMCRIJMXKHWHH	C=CC1(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)O)C(O)C1C(=C)CO	C=CC1(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)O)C(O)C1C(=C)CO	NCGC00384781-01!2-[6-(3,4-dihydroxy-2-methylidenebutanoyl)oxy-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoic acid	NCGC00384781-01!2-[6-(3,4-dihydroxy-2-methylidenebutanoyl)oxy-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoic acid;NCGC00384781-01	396.178418	0.1861999999999997	negative	nihnp	pluskal_nih_03P_C2_id
ZBFSUZGUYFFWGY-UHFFFAOYSA-N	ZBFSUZGUYFFWGY	O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1	O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1	Platyphyllonol	"Platyphyllonol;5-HYDROXY-1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONE;57089-26-6;41137-85-3;SCHEMBL1891159;""(5S)-5-Hydroxy-1,7-bis(4-hydroxyphenyl)-3-heptanone; Platyphyllone"";DTXSID90537754;CHEBI:182210;NCGC00384784-01!5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one;NCGC00384784-01"	314.151809	1.94906	negative	nihnp	pluskal_nih_03P_C2_id
FTFZXPBVBBJTHV-OGJJZOIMSA-N	FTFZXPBVBBJTHV	O=C(OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O)c1ccc(O)cc1	O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	Breynioside A	Breynioside A;ACon1_002173;NCGC00179757-01;BRD-K65223912-001-01-0;[(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-yl]methyl 4-hydroxybenzoate;NCGC00179757-02![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate;NCGC00179757-02	392.110732	-1.3007400000000005	negative	nihnp	pluskal_nih_03P_C3_id
IBLPTYJTKWQCDX-UHFFFAOYSA-N	IBLPTYJTKWQCDX	CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde	2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde;CHEBI:182046;DTXSID601099606;5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde;B0005-166142;144372-45-2;NCGC00347366-02!2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde;rel-5-[1-[(1aR,4R,4aR,7R,7aR,7bS)-Decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde;NCGC00347366-02	472.282489	3.856240000000003	negative	nihnp	pluskal_nih_03P_C3_id
PHPXAJCVSGIDFH-UHFFFAOYSA-N	PHPXAJCVSGIDFH	CC(C)=CCc1c(O)cc(CCc2ccccc2)c(CC=C(C)C)c1O	CC(C)=CCc1c(O)cc(CCc2ccccc2)c(CC=C(C)C)c1O	SCHEMBL18291001	SCHEMBL18291001;2,4-bis(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol;NCGC00347875-02	350.22458	4.756740000000005	missing	nihnp	pluskal_nih_03P_C3_id
POQICXMTUPVZMX-AXWIHUDSSA-N	POQICXMTUPVZMX	O=c1c(OC2OC(CO)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	NCGC00384764-01!3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	NCGC00384764-01!3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;NCGC00384764-01	418.089997	-1.3635900000000003	both	nihnp	pluskal_nih_03P_C3_id
ZOEFIRUNMVHSJA-XXZDZOCTSA-N	ZOEFIRUNMVHSJA	CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O	CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	NCGC00384771-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylprop-1-enyl)-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate	NCGC00384771-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylprop-1-enyl)-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00384771-01	568.215591	-1.3874399999999978	both	nihnp	pluskal_nih_03P_C3_id
LIJMMUDJSMCVDJ-ZHBFVYIWSA-N	LIJMMUDJSMCVDJ	COc1c(O)ccc(C=CC(=O)OC(C(=O)O)C(O)(Cc2cc(O)c(O)cc2)C(=O)O)c1	COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1	Cimicifugic acid A	Cimicifugic acid A;UNII-0S0MJU107Z;0S0MJU107Z;205114-65-4;Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (2R,3S)-;Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (S-(R*,S*(E)))-;CIMICIFUGA ACID A;CHEMBL517537;DTXSID101347721;Q27237154;BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-(((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (2R,3S)-;BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-((3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (S-(R*,S*-(E)))-;NCGC00384775-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid;NCGC00384775-01	448.100561	-1.07906	both	nihnp	pluskal_nih_03P_C3_id
STMNAPXMGWBZSF-UHFFFAOYSA-N	STMNAPXMGWBZSF	O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1	NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate	NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00384776-01	600.11152	-2.4631300000000005	both	nihnp	pluskal_nih_03P_C3_id
FHYQIQMSODIFCP-ZZXKWVIFSA-N	FHYQIQMSODIFCP	COc1c(O)ccc(C2Oc3c(cc(C=CC(=O)O)cc3OC)C2CO)c1	COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)O)cc3OC)C2CO)c1	Glycosmisic Acid	Glycosmisic Acid;CHEBI:91209;G(8-5)FA;Q27163128;(2E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid;(E)-3-[[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxybenzofuran]-5-yl]propenoic acid;(E)-3-[2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]prop-2-enoic acid;(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid;3-[2-(3-Methoxy-4-hydroxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]acrylic acid;NCGC00384777-01	372.120903	0.7030299999999996	missing	nihnp	pluskal_nih_03P_C3_id
GRDZTDZJQRPNCN-YIANMRPHSA-N	GRDZTDZJQRPNCN	CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O	CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O	Phellamurin	"Phellamurin;52589-11-4;Fellavine;8-Prenyldihydrokaempferol 7-glucoside;CHEBI:8048;UXB86HY2NK;(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one;""Fellavin; Flacoside"";FELLAVIN;FLACOSIDE;UNII-UXB86HY2NK;CHEMBL516116;MEGxp0_002039;ACon1_000824;3,4',5,7-Tetrahydroxy-8-isoprenylflavanone-7-O-glucoside;DTXSID00200563;HY-N3085;AKOS015955752;NCGC00169323-01;CS-0023185;C09808;Q7181228;BRD-K05031216-001-01-3;(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one;(2R,3R)-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-4H-1-BENZOPYRAN-4-ONE;4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-, (2R,3R)-;4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTENYL)-, (2R,3R)-;4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYL-2-BUTENYL)-, (2R-TRANS)-;4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2,3-dihydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (2R-trans)-;NCGC00169323-02!(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one;NCGC00169323-02"	518.178812	-1.551269999999999	negative	nihnp	pluskal_nih_03P_C4_id
QKPKGDDHOGIEOO-JVVVWQBKSA-N	QKPKGDDHOGIEOO	O=C1CC(c2ccc(O)cc2)Oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2	Naringenin-6-C-glucoside	Naringenin-6-C-glucoside;Hemiphloin;3682-03-9;(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one;71963-94-5;MEGxp0_001171;SCHEMBL7170759;ACon1_001147;DTXSID50958027;CHEBI:189521;NCGC00169631-01;Naringenin-6-C-glucoside, >=95% (LC/MS-ELSD);BRD-K06034297-001-01-8;(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one;1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]hexitol;4H-1-Benzopyran-4-one, 6-beta-D-glucopyranosyl-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (S)-;NCGC00169631-03!(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one;NCGC00169631-03	434.121297	-1.9889700000000003	both	nihnp	pluskal_nih_03P_C4_id
UKOUEEGEHXWHHO-MOFOKWOHSA-N	UKOUEEGEHXWHHO	CC1OC(=O)c2c(O)ccc(O)c2C1O	C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O	MEGxm0_000269	MEGxm0_000269;ACon1_001135;NCGC00169643-01;BRD-K45626588-001-01-2;NCGC00169643-02	210.052823	-0.34414	negative	nihnp	pluskal_nih_03P_C4_id
AHYOMNWKYGMYMB-CIEFDVMPSA-N	AHYOMNWKYGMYMB	COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)c1	COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;MEGxp0_000208;ACon0_001010;ACon1_000984;BRD-A77228542-001-01-5;1-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-ylmethyl beta-D-glucopyranoside;NCGC00169787-02	522.210112	-2.1695699999999967	both	nihnp	pluskal_nih_03P_C4_id
GQLVRVYXAHDDLB-PJFSTRORSA-N	GQLVRVYXAHDDLB	COc1c(O)cc2c(c1)CC(CO)C(CO)C2c1cc(O)c(O)cc1	COc1c(O)cc2c(c1)C[C@@H](CO)[C@H](CO)[C@H]2c1cc(O)c(O)cc1	Isotaxiresinol	"Isotaxiresinol;26194-57-0;CHEBI:70194;4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol;CHEMBL1668111;SCHEMBL13475141;DTXSID701346133;""2,3-Naphthalenedimethanol, 1-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-, stereoisomer (8CI); (1S,2R,3R)-1-(3,4-Dihydroxyphenyl)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2,3-naphthalenedimethanol"";AKOS032948481;Q27138533;1alpha-(3,4-Dihydroxyphenyl)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2beta,3alpha-naphthalenedimethanol;NCGC00347794-02"	346.141638	-0.29677	negative	nihnp	pluskal_nih_03P_C4_id
QUQPHWDTPGMPEX-LLHRBZKSSA-N	QUQPHWDTPGMPEX	COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1	COc1c(O)cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1	Hesperetin 7-O-rutinoside	Hesperetin 7-O-rutinoside;MEGxp0_000045;SCHEMBL4450832;ACon0_001137;AKOS032949547;5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one;NCGC00384722-02	610.18977	-3.578069999999995	both	nihnp	pluskal_nih_03P_C4_id
VOKIDQKEGUPZBD-UHFFFAOYSA-N	VOKIDQKEGUPZBD	CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1	CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1	Iturin A-4	Iturin A-4;83777-00-8;NCGC00385300-01!3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide;NCGC00385300-01	1056.560395	-3.743220000000017	both	nihnp	pluskal_nih_03P_C4_id
BUBVKRMIMSPLND-YTDPHAJHSA-N	BUBVKRMIMSPLND	COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5OC5OCC(O)(CO)C5O)c(OC)c4)OCC23)cc(OC)c1O	COc1cc([C@@H]2OCC3C2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)c2)cc(OC)c1O	NCGC00385303-01!(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-[(3R,6S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-2-(hydroxymethyl)oxane-3,4-diol	NCGC00385303-01!(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-[(3R,6S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-2-(hydroxymethyl)oxane-3,4-diol;NCGC00385303-01	712.25785	-3.738479999999988	positive	nihnp	pluskal_nih_03P_C4_id
GVEZRDBRYNJUDQ-QSUZLTIMSA-N	GVEZRDBRYNJUDQ	COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O	COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O	6-O-Methylscutellarin	6-O-Methylscutellarin;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid;31105-76-7;MEGxp0_001401;ACon1_000347;CHEBI:167839;DTXSID501345727;NCGC00169163-01;Hispidulin 7-glucuronide, >=95% (LC/MS-ELSD);BRD-K25199402-001-01-8;NCGC00169163-02	476.095476	-1.6073899999999974	both	nihnp	pluskal_nih_03P_C5_id
ITOTUSMHIQFNHJ-MRXNPFEDSA-N	ITOTUSMHIQFNHJ	COc1c2C(=O)CC(c3ccccc3)Oc2c2C=CC(C)(C)Oc2c1	COc1c2C(=O)C[C@H](c3ccccc3)Oc2c2C=CC(C)(C)Oc2c1	(2R)-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one	(2R)-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one;MEGxp0_001259;ACon1_001028;NCGC00169744-01;BRD-K03423144-001-01-1;NCGC00169744-02	336.136159	3.0345400000000016	positive	nihnp	pluskal_nih_03P_C5_id
MFQIWHVVFBCURA-LKBAIHPRSA-N	MFQIWHVVFBCURA	O=C1CC(c2ccc(O)cc2)Oc2c1c(OC1OC(CO)C(O)C(O)C1O)cc(O)c2	O=C1CC(c2ccc(O)cc2)Oc2c1c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc(O)c2	Salipurposid	Salipurposid;7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one;MEGxp0_001343;ACon1_001662;CHEBI:137496;NCGC00180273-01;BRD-A72375463-001-01-4;2-(4-Hydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-2,3-dihydro-4H-1-benzopyran-4-one;NCGC00180273-02	434.121297	-1.97606	negative	nihnp	pluskal_nih_03P_C5_id
JFVKWCYZKMUTLH-GRWTVWFQSA-N	JFVKWCYZKMUTLH	C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2(O)C3=O)O1	C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	110508-97-9	110508-97-9;(1S,6S,13S)-13-Hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;MEGxp0_001257;ACon1_001633;DTXSID30911716;(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one,1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2S-(2alpha,6aalpha,12aalpha))-;NCGC00180305-02!;BRD-K93772454-001-01-6;6a-Hydroxy-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one;NCGC00180305-02	410.136553	0.3311199999999999	both	nihnp	pluskal_nih_03P_C5_id
YEFOAORQXAOVJQ-RZFZLAGVSA-N	YEFOAORQXAOVJQ	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)(O)Cc1cc(OC)c(OC)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)C[C@H](C)[C@@](C)(O)Cc1cc(OC)c(OC)c(OC)c1-2	Schisandrin	Schisandrin;Schizandrin;7432-28-2;Schisandrol A;Schizandrol;Wuweizichun A;Wuweizi alcohol A;Schizandrol A;(+)-Schizandrin;G01BQC0879;(6S,7S,12aR)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol;Schisandrine;(6S,7S)-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol;hexamethoxy(dimethyl)[?]ol;Gomisins;Wuweizins;Omija;Magnolia Vine;Wuweizichun-A;Wu-wei-zi;Wuweizi alcohol-A;Gomisins (Japanese);Wuweizins (Chinese);SCHIZANDRINE;Schisandrins (Russian);Schisandra chinensis fruit;(9S,10S)-Schizandrin;SCHISANDRIN [INCI];SCHISANDRIN [USP-RS];MLS000728484;SCHEMBL568558;UNII-G01BQC0879;CHEMBL253688;Schizandrin, >=98% (HPLC);7ALPHA-HYDROXYSCHIZANDRONOL;HMS2227F11;HMS3885M06;HY-N0691;BDBM50485610;s3823;AKOS032962032;CCG-269043;CS-3663;NCGC00247516-01;SMR000445691;Q27151398;Schizandrin, EuropePharmacopoeia (EP) Reference Standard;Schisandrin, United States Pharmacopeia (USP) Reference Standard;SCHISANDRIN (SCHISANDROL A) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC];DIBENZO(A,C)CYCLOOCTEN-6-OL, 5,6,7,8-TETRAHYDRO-1,2,3,10,11,12-HEXAMETHOXY-6,7-DIMETHYL-, (6S,7S,12AR)-;Dibenzo(a,c)cycloocten-6-ol, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, stereoisomer;Dibenzo(a,c)cycloocten-6-ol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2 3,10,11,12-hexamethoxy-, stereoisomer;Dibenzo[a,c]cycloocten-6-ol, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, (6S,7S)-;NCGC00247516-02	432.214803	0.627000000000002	positive	nihnp	pluskal_nih_03P_C5_id
BQIVXBUAUNSLAJ-UHFFFAOYSA-N	BQIVXBUAUNSLAJ	CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C	CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C	Clusiacyclol A	Clusiacyclol A;MEGxp0_001296;ACon0_000547;DTXSID10904843;NCGC00347642-03;Clusiacyclol A, >=95% (LC/MS-ELSD);NCGC00347642-02!;(3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl)-phenylmethanone;163597-69-1;NCGC00347642-02	364.167459	3.078140000000002	both	nihnp	pluskal_nih_03P_C5_id
OFLJOIFZMITSOL-UZRKEORLSA-N	OFLJOIFZMITSOL	C=C(C)C1Cc2c(ccc3c2OC2C(O)Oc4cc(OC)c(OC)cc4C2C3=O)O1	C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2C(O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	CHEMBL4783801	CHEMBL4783801;NCGC00347696-02	410.136553	0.54552	both	nihnp	pluskal_nih_03P_C5_id
HJYNNFAPXVIBTD-CQSZACIVSA-N	HJYNNFAPXVIBTD	CC(C)=CCc1c(O)ccc2c1OCC(c1c(O)cc(O)cc1)C2	CC(C)=CCc1c(O)ccc2c1OC[C@H](c1c(O)cc(O)cc1)C2	Preglabridin	Preglabridin;NCGC00385279-01!4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol;NCGC00385279-01	326.151809	2.01703	negative	nihnp	pluskal_nih_03P_C5_id
XQYZDYMELSJDRZ-UHFFFAOYSA-N	XQYZDYMELSJDRZ	COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1	COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1	papaverine	"papaverine;Papaverin;58-74-2;Papanerine;Robaxapap;Papanerin;Cerespan;Pavabid;Papaverina;1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline;6,7-Dimethoxy-1-veratrylisoquinoline;Papaverine [BAN];1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;Papaverine free base;Papaverinum;NSC 136630;Isoquinoline, 6,7-dimethoxy-1-veratryl-;Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-;S-M-R;Papaverine (BAN);1-((3,4-Dimethoxyphenyl)methyl)-6,7-dimethoxyisoquinoline;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline;DAA13NKG2Q;Isoquinoline, 1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-;NSC-136630;1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-isoquinoline;58-74-2 (free base);CHEMBL19224;4-[(6,7-Dimethoxyisoquinolyl)methyl]-1,2-dimethoxybenzene;CHEBI:28241;HSDB 3147;Pavacot;Papaverina [Italian];Ceraspan;Mesotina (TN);EV1;NSC35443;CAS-61-25-6;NCGC00015810-02;EINECS 200-397-2;UNII-DAA13NKG2Q;BRN 0312930;2wey;RS 47;TNP00305;Spectrum_000071;PAPAVERINE [MI];Prestwick0_000583;Prestwick1_000583;Prestwick2_000583;Prestwick3_000583;Spectrum2_000978;Spectrum3_000537;Spectrum4_000467;Spectrum5_001188;Lopac-P-3510;PAPAVERINE [VANDF];PAPAVERINUM [HPUS];Isoquinoline, 6,7-dimethoxy-1-veratryl-(8Cl);PAPAVERINE [MART.];PAPAVERINE [WHO-DD];Lopac0_000957;Oprea1_387689;Oprea1_810508;SCHEMBL34702;BSPBio_000426;BSPBio_002153;KBioGR_000914;KBioSS_000471;5-21-06-00182 (Beilstein Handbook Reference);DivK1c_000321;6,7-Dimethoxy-1-(3,4-dimethoxybenzyl)isoquinoline;SPBio_001015;SPBio_002645;BPBio1_000470;MEGxp0_001880;DTXSID4023418;ACon1_000238;ACon1_002094;BDBM14754;KBio1_000321;KBio2_000471;KBio2_003039;KBio2_005607;KBio3_001653;1-[(3,4-Dimethoxyphenyl)methyl]6,7-dimethoxyisoquinoline;NINDS_000321;HMS3561N11;HMS3746M21;1-{[3,4-bis(methyloxy)phenyl]methyl}-6,7-bis(methyloxy)isoquinoline;BBL012345;NSC136630;STK039035;Isoquinoline,7-dimethoxy-1-veratryl-;AKOS000277460;CCG-202821;CS-7800;DB01113;KS-5336;SDCCGMLS-0003037.P003;SDCCGSBI-0050931.P005;IDI1_000321;NCGC00015810-01;NCGC00015810-03;NCGC00015810-04;NCGC00015810-05;NCGC00015810-06;NCGC00015810-07;NCGC00015810-08;NCGC00015810-09;NCGC00015810-13;NCGC00015810-24;NCGC00015810-29;NCGC00024428-03;NCGC00024428-04;HY-18077;NCI60_003183;Papaverine 100 microg/mL in Acetonitrile;NOSCAPINE IMPURITY A [EP IMPURITY];SBI-0050931.P004;DB-053252;AB00053515;C06533;D07425;EN300-177755;AB00053515_14;WLN: T66 CNJ B1R CO1 DO1& HO1 IO1;Q410374;""6,7-dimethoxy-1-veratryl-isoquinoline;hydrochloride"";1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline #;BRD-K15567136-001-01-1;BRD-K15567136-003-06-6;BRD-K15567136-003-18-1;Isoquinoline,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-;SR-01000003098-10;NCGC00015810-23"	339.147058	1.4725199999999998	positive	nihnp	pluskal_nih_03P_C6_id
FLEXCYTURSFUNC-UHFFFAOYSA-N	FLEXCYTURSFUNC	COc1cc2c(cc1)-c1c(CO2)c2c(cc(OC)cc2)o1	COc1cc2c(cc1)-c1c(CO2)c2c(cc(OC)cc2)o1	Dehydrovariabilin	Dehydrovariabilin;Anhydrovariabilin;1433-08-5;3,9-Dimethoxy-6H-[1]benzofuro[3,2-c]chromene;3,9-Dimethoxy-6H-benzofuro[3,2-c][1]benzopyran;3,9-Dimethoxypterocarpene;KBio2_000462;Spectrum_000062;3,9-Dimethoxypterocarpen;Spectrum2_000058;Spectrum3_000259;Spectrum4_001626;Spectrum5_000411;BSPBio_001678;KBioGR_002031;KBioSS_000462;SPECTRUM210658;SPBio_000215;6H-Benzofuro[3,2-c][1]benzopyran, 3,9-dimethoxy-;CHEMBL1520512;SCHEMBL13657398;KBio2_003030;KBio2_005598;KBio3_001178;CHEBI:193182;DTXSID801347841;CCG-38365;LMPK12070150;3,9-Dimethoxypterocarp-6a(11a)-en;AKOS000277249;SDCCGMLS-0066548.P001;NCGC00095524-01;NCGC00095524-02;NCGC00179096-01;3,9-dimethoxy-6H-[1]benzouro[3,2-c]chromene;SR-05000002528;3,9-Dimethoxy-6H-[1]benzofuro[3,2-c]chromene #;SR-05000002528-1;NCGC00095524-04	282.089209	1.75902	positive	nihnp	pluskal_nih_03P_C6_id
RTZKSTLPRTWFEV-UHFFFAOYSA-N	RTZKSTLPRTWFEV	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)Cc1cc3c(OCO3)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)Cc1cc3c(OCO3)c(OC)c1-2	Schisandrin B	"Schisandrin B;61281-37-6;Schizandrin B;CHEMBL479488;""Schizandrin-B;Wuweizisu-B;gamma-Schisandrin"";3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene;S(-) Schisandrin B;Schizandrin-B;1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole;S(-) Wuweizisu B;Gamma-Schisandrin ,(S);SCHEMBL3380716;DTXSID60976772;GLXC-19128;HMS3652I13;BCP30085;HY-N0089;BDBM50341711;AKOS015897166;CCG-208607;CS-3659;NCGC00163663-01;DB-050290;DB-055235;FT-0775855;""Schisandrin B; Wuweizisu-B; gamma-Schisandrin"";SR-05000002175;Q-100707;SR-05000002175-2;(5S,6S,7S,13aS)-5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3] benzodioxole-5,6-diol 5-Benzoate;1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydro-11H-benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole;Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole,5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer;NCGC00163663-02"	400.188589	1.2236000000000005	positive	nihnp	pluskal_nih_03P_C6_id
XJPCKCPPUGVPJL-UHFFFAOYSA-N	XJPCKCPPUGVPJL	COc1cc(-c2cc(O)c(OC)c(OC)c2)cc(O)c1OC	COc1cc(-c2cc(O)c(OC)c(OC)c2)cc(O)c1OC	ACon1_002017	ACon1_002017;CHEBI:181028;NCGC00179911-01;BRD-K28788272-001-01-2;5-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethoxyphenol;NCGC00179911-02!5-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethoxyphenol;NCGC00179911-02	306.110338	-0.3552800000000005	missing	nihnp	pluskal_nih_03P_C6_id
AQRNEKDRSXYJIN-IRFILORWSA-N	AQRNEKDRSXYJIN	O=C(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC1OCC(O)C(O)C1O	O=C(CCc1cc(O)c(O)cc1)C[C@H](CCc1cc(O)c(O)cc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	Oregonin	Oregonin;55303-93-0;(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one;CHEMBL464570;MEGxp0_001484;ACon1_001992;CHEBI:167768;DTXSID601318733;BDBM50478444;NSC799312;Oregonin, >=95% (LC/MS-ELSD);NSC-799312;NCGC00179935-01;BRD-K30047190-001-01-8;((5s)-1,7-bis(3,4-dihydroxyphenyl)-5-(beta-d-xylopyranosyloxy)-heptan-3-one);NCGC00179935-02	478.183897	-1.101260000000001	both	nihnp	pluskal_nih_03P_C6_id
RSTYWOGTSWZRCI-UHFFFAOYSA-N	RSTYWOGTSWZRCI	C=C(C)C(O)CCC(C)(O)C1(O)CCC2(C)C1C(OC(C)=O)CC1C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC12C	C=C(C)C(O)CCC(C)(O)C1(O)CCC2(C)C1C(OC(C)=O)CC1C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC12C	NCGC00385498-01!3-[[12-acetyloxy-17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-17-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid	NCGC00385498-01!3-[[12-acetyloxy-17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-17-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid;NCGC00385498-01	620.392433	5.182700000000005	both	nihnp	pluskal_nih_03P_C6_id
ITWCBKGNWXDVFP-UHFFFAOYSA-N	ITWCBKGNWXDVFP	O=C1CC(O)C(C(O)C(O)C(O)c2ccccc2)O1	O=C1CC(O)C(C(O)C(O)C(O)c2ccccc2)O1	CHEBI:182674	CHEBI:182674;4-Hydroxy-5-(1,2,3-trihydroxy-3-phenylpropyl)oxolan-2-one;NCGC00385513-01!4-hydroxy-5-(1,2,3-trihydroxy-3-phenylpropyl)oxolan-2-one;NCGC00385513-01	268.094688	-0.9365100000000008	negative	nihnp	pluskal_nih_03P_C6_id
HJJPJSXJAXAIPN-UHFFFAOYSA-N	HJJPJSXJAXAIPN	COC(=O)C1=CCCN(C)C1	COC(=O)C1=CCCN(C)C1	arecoline	"arecoline;63-75-2;Arecolin;Arecaline;Arecholine;Methylarecaiden;Methylarecaidin;Arekolin;Arecoline base;Arecaidine methyl ester;3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester;methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;Methyl N-methyltetrahydronicotinate;C8H13NO2;N-Methyltetrahydronicotinic acid, methyl ester;Methyl 1,2,5,6-tetrahydro-1-methylnicotinate;NSC 56321;Methyl N-methyl-1,2,5,6-tetrahydronicotinate;1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester;NSC-56321;NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER;1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate;4ALN5933BH;CHEBI:2814;63-75-2 (free);DTXSID3022617;1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester;NCGC00015075-04;Arecholin;1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester;DTXCID502617;N-Methyl-.delta.-tetrahydronicotinic acid methyl ester;methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate;N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester;MLS000028840;""Arecaidine methyl ester;Arecoline base;Methyl arecaidin; Methylarecaidine; NSC56321"";CAS-63-75-2;CCRIS 7688;SMR000058258;EINECS 200-565-5;BRN 0123045;UNII-4ALN5933BH;Methylarecaidine;""arecoline;hydrobromide"";Spectrum_000055;N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester;ARECOLINE [MI];Prestwick0_000402;Prestwick1_000402;Prestwick2_000402;Prestwick3_000402;Spectrum2_000051;Spectrum3_001387;Spectrum4_000810;Spectrum5_001316;Lopac-A-6134;cid_9301;CHEMBL7303;Lopac0_000049;SCHEMBL44065;BSPBio_000324;BSPBio_002974;GTPL296;KBioGR_001299;KBioSS_000435;DivK1c_000810;SPBio_000201;SPBio_002263;BPBio1_000358;MEGxp0_001891;ACon1_002372;BDBM46858;KBio1_000810;KBio2_000435;KBio2_003003;KBio2_005571;KBio3_002194;pyranosyl)-?-D-galactopyranoside;NINDS_000810;WLN: T6N CUTJ A1 CVO1;ALBB-035732;NSC56321;Tox21_110079;BBL036229;MFCD00059167;AKOS000520752;Tox21_110079_1;CCG-204145;DB04365;SB54186;SDCCGMLS-0066647.P001;SDCCGSBI-0050038.P004;IDI1_000810;NCGC00015075-01;NCGC00015075-02;NCGC00015075-03;NCGC00015075-05;NCGC00015075-06;NCGC00015075-07;NCGC00015075-10;NCGC00015075-19;NCGC00162053-01;NCGC00162053-02;NCGC00162053-03;AC-34025;CAS-300-08-3;SBI-0050038.P003;Methyl N-methyl-1,5,6-tetrahydronicotinate;N-Methyl-beta -carboxylic acid methyl ester;FT-0622470;Methyl 1,5,6-tetrahydro-1-methylnicotinate;EN300-40737;A13071;AB00053580_08;AB00053580_09;Methyl 1,2,5, 6-tetrahydro-1-methylnicotinate;Methyl N-methyl-1,2,5, 6-tetrahydronicotinate;A820142;L000795;Q423515;n-methyltetrahydronicotinicacidmethylesterhydrobromide;SR-01000075307-9;BRD-K88646909-004-05-5;BRD-K88646909-004-06-3;BRD-K88646909-004-10-5;1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester;Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate;Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester;Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #;3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester;""methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide"";1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester;1-Methyl-1,2,5,6-tertrahydro-pyridine-3-carboxylicacid methyl ester;4-Nitrophenyl 2-Acetamido-2-deoxy-(6-O-2-acetamido-2-deoxy-?-D-gluco-;""1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide"";NCGC00015075-11"	155.094629	0.4213	positive	nihnp	pluskal_nih_03P_C7_id
DGMPVYSXXIOGJY-UHFFFAOYSA-N	DGMPVYSXXIOGJY	CCCCc1cnc(C(=O)O)cc1	CCCCc1cnc(C(=O)O)cc1	fusaric acid	fusaric acid;5-Butylpicolinic acid;536-69-6;5-Butylpyridine-2-carboxylic acid;Fusarinic acid;2-Pyridinecarboxylic acid, 5-butyl-;5-Butyl-2-pyridinecarboxylic acid;Picolinic acid, 5-butyl-;5-n-Butylpyridine-2-carboxylic acid;5-Butyl-pyridine-2-carboxylic acid;CHEMBL24510;CHEBI:5199;DTXSID5023085;JWJ963070N;NSC19870;TNP00268;NSC-19870;NCGC00015441-04;CAS-536-69-6;HSDB 3487;5-Butylpyridine-3-carboxylic acid;EINECS 208-643-0;MFCD00006298;NSC 19870;BRN 0125804;UNII-JWJ963070N;Prestwick_233;5-n-butylpicolinic acid;Prestwick0_000442;Prestwick1_000442;Prestwick2_000442;Prestwick3_000442;5-n-butyl picolinic acid;Lopac-F-6513;FUSARIC ACID [MI];FUSARIC ACID [JAN];FUSARIC ACID [HSDB];Lopac0_000526;Oprea1_115508;WLN: T6NJ BVQ E4;5-n-Butyl-2-picolinic acid;BSPBio_000484;5-22-02-00384 (Beilstein Handbook Reference);MLS002153813;FUSARIC ACID [MART.];SCHEMBL178006;SPBio_002423;BPBio1_000534;DTXCID703085;HMS1569I06;HMS2096I06;HMS2230M05;HMS3261J13;HMS3369P03;Tox21_110149;Tox21_500526;BDBM50000439;STL564384;AKOS015891748;CCG-204616;Fusaric acid, from Gibberella fujikuroi;LP00526;SDCCGSBI-0050509.P002;NCGC00015441-01;NCGC00015441-02;NCGC00015441-03;NCGC00015441-05;NCGC00015441-06;NCGC00015441-07;NCGC00015441-08;NCGC00015441-10;NCGC00015441-15;NCGC00093919-01;NCGC00093919-02;NCGC00093919-03;NCGC00261211-01;AS-57621;SMR001233184;DB-052375;HY-128483;CS-0099145;EU-0100526;F0227;FT-0626585;A19903;F 6513;F-9000;T72585;5-Butyl-pyridine-2-carboxylic acid (fusaric acid);Q905703;SR-01000075634;SR-01000075634-1;BRD-K87049188-001-03-6;Fusaric acid, for HPLC derivatization, >=99.0% (HPLC);Fusarinic acid, 2.5-Butylpicolinic acid, Piconlinic acid;4-(ACETYLAMINO)-6-NITRO-1,3-BENZENEDICARBOXYLICACID;CQV;NCGC00015441-12	179.094629	2.01298	positive	nihnp	pluskal_nih_03P_C7_id
QBPFLULOKWLNNW-UHFFFAOYSA-N	QBPFLULOKWLNNW	O=C1c2c(C(=O)c3c1cccc3O)c(O)ccc2	O=C1c2c(C(=O)c3c1cccc3O)c(O)ccc2	danthron	"danthron;1,8-Dihydroxyanthraquinone;117-10-2;Chrysazin;Dantron;Antrapurol;Dorbane;Istizin;Laxanthreen;Diaquone;Laxanorm;Altan;1,8-Dihydroxyanthracene-9,10-dione;Laxipurin;Zwitsalax;Danivac;Dionone;Duolax;Laxipur;danthrone;Prugol;Roydan;1,8-Dihydroxy-9,10-anthraquinone;9,10-Anthracenedione, 1,8-dihydroxy-;1,8-Dihydroxyanthrachinon;Usaf nd-59;Dioxyanthrachinonum;1,8-Dihydroxyanthra-9,10-quinone;Chrysazine;Dantrone;Dorbanex;1,8-Dihydroxy-9,10-anthracenedione;Criasazin;Dantrona;Dantronum;LTAN;Anthraquinone, 1,8-dihydroxy-;1,8-Dihydroanthraquinone;1,8-dihydroxy-anthraquinone;NSC 38626;Dantron [INN];NSC 646568;Pilules Vinchy N.F.;NSC7210;MFCD00001211;NSC-38626;Z4XE6IBF3V;NSC-646568;1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione;CHEMBL53418;CHEBI:3682;DTXSID9020328;Pastomin;Bancon;Istan;component of Doxan;Neokutin S;component of Modane;Scatron D;Dantron (INN);component of Doxidan;NSC646568;component of Dorbantyl;NCGC00091367-01;NCGC00091367-05;9, 1,8-dihydroxy-;Anthraquinone,8-dihydroxy-;Dantrone [INN-French];Dantronum [INN-Latin];Dantrona [INN-Spanish];DTXCID10328;1,4,5,8-Tetroxyantraquinone;WLN: L C666 BV IVJ DQ NQ;1,8-Dihydroxyanthrachinon [Czech];Danthron [USP];CAS-117-10-2;CCRIS 3529;EINECS 204-173-5;UNII-Z4XE6IBF3V;Istizine;Laxapur;AI3-38117;HSDB 7764;3nsq;Danthron, BAN;Dantron, INN;Dorbanex (Salt/Mix);Dorbantyl (Salt/Mix);Spectrum_001750;dihyanthraquin_P41_LT;DANTHRON [HSDB];DANTRON [IARC];DANTHRON [MI];DANTHRON [VANDF];DANTRON [MART.];Spectrum2_000603;Spectrum3_000650;Spectrum4_001682;Spectrum5_000324;dihyanthraquin_P21/n_LT;DANTRON [WHO-DD];NCIMech_000114;dihyanthraquin_P41212_RT;1,8 Dihydroxy Anthraquinone;SCHEMBL83688;BSPBio_002259;KBioGR_001944;KBioSS_002230;SPECTRUM211468;MLS000069608;Pilules Vinchy N.F. (TN);DivK1c_000284;SPBio_000506;MEGxp0_001693;ACon1_000135;BDBM11316;HMS500O06;KBio1_000284;KBio2_002230;KBio2_004798;KBio2_007366;KBio3_001479;1,8-Dihydroxyanthraquinone ,(S);1,8-Dihydroxyanthraquinone-[d6];NINDS_000284;1,8-Dihydroxyanthraquinone, 96%;HMS2091A09;HMS3715F08;Pharmakon1600-00211468;8,9-dihydroxy-1,10-anthraquinone;BCP31079;HY-B0923;NSC-7210;NSC38626;Tox21_111122;Tox21_200986;BBL013161;CCG-35470;NSC755828;s4561;STK238373;AKOS001583216;Tox21_111122_1;1,8-Dihydroxyanthra-9,10-quinone #;AM10629;CS-4392;DB04816;HS-1003;NSC-755828;IDI1_000284;NCGC00091367-02;NCGC00091367-03;NCGC00091367-04;NCGC00091367-06;NCGC00091367-07;NCGC00258539-01;1,8-bis(oxidanyl)anthracene-9,10-dione;NCI60_041443;SMR000059018;SY011288;DITHRANOL IMPURITY B [EP IMPURITY];SBI-0051330.P003;1,8-Dihydroxy-9,10-anthracenedione, 9CI;D0563;EU-0099935;FT-0624445;D07107;F17670;1,8-Dihydroxyanthracene-9,10-dione (Danthron);AB00051961_09;Danthron (1,8-Dihydroxyanthracene-9,10-dione);EN300-1693514;A803710;SR-01000721864;Q5221244;SR-01000721864-2;W-108572;BRD-K10065684-001-02-5;BRD-K10065684-001-03-3;BRD-K10065684-001-06-6;1,8-Dihydroxyanthraquinone, Vetec(TM) reagent grade, 96%;""Dantron; Chrysazin;1,8-Dihydroxyanthraquinone;1,4,5,8-tetroxyantraquinone"";NCGC00091367-09"	240.042259	0.7295399999999999	negative	nihnp	pluskal_nih_03P_C7_id
CZCOHVXNUPVUBC-UHFFFAOYSA-N	CZCOHVXNUPVUBC	COc1ccc(CCc2cc(OC)cc(=O)o2)cc1	COc1ccc(CCc2cc(OC)cc(=O)o2)cc1	7,8-Dihydroyangonin	7,8-Dihydroyangonin;3155-52-0;4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one;2H-Pyran-2-one, 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]-;4-Methoxy-6-(4-methoxyphenethyl)-2H-pyran-2-one;MLS000863637;MEGxp0_001885;SCHEMBL9016228;CHEMBL1722569;ACon0_001138;ACon1_000426;DTXSID00433859;CHEBI:174417;HMS2269B09;NCGC00169091-01;SMR000440759;BRD-K45395650-001-01-7;4-methoxy-6-[2-(4-methoxyphenyl)ethyl]-2H-pyran-2-one;NCGC00169091-02	260.104859	2.30785	positive	nihnp	pluskal_nih_03P_C7_id
SUDVQVUJMZQNHR-UHFFFAOYSA-N	SUDVQVUJMZQNHR	C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O	C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O	CHEBI:181025	CHEBI:181025;[2-(3'-ethenyl-3',5-dimethyl-2,4,5'-trioxospiro[chromene-3,2'-cyclopentane]-1'-yl)-3-hydroxypropyl] acetate;NCGC00347752-02![2-(3'-ethenyl-3',5-dimethyl-2,4,5'-trioxospiro[chromene-3,2'-cyclopentane]-1'-yl)-3-hydroxypropyl] acetate;NCGC00347752-02	400.152203	1.46419	both	nihnp	pluskal_nih_03P_C7_id
ZIOCYJNRYIRTQD-UHFFFAOYSA-N	ZIOCYJNRYIRTQD	CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1	CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1	Acoric acid	Acoric acid;3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid;CHEBI:143045;beta,4-Dimethyl-1-(2-methyl-1-oxopropyl)-3-oxocyclohexanepropanoic acid;(betaR)-beta,4beta-Dimethyl-1beta-(2-methyl-1-oxopropyl)-3-oxocyclohexanepropanoic acid;(betaS)-beta,4alpha-Dimethyl-1alpha-(2-methyl-1-oxopropyl)-3-oxocyclohexanepropanoic acid;55700-39-5;NCGC00385489-01	268.167459	2.697800000000001	both	nihnp	pluskal_nih_03P_C7_id
MHJLKHNHGMUAPQ-UHFFFAOYSA-N	MHJLKHNHGMUAPQ	COc1ccc(C(=O)OC(C)C(O)c2ccc(OC)cc2)cc1	COc1ccc(C(=O)OC(C)C(O)c2ccc(OC)cc2)cc1	Verimol A	Verimol A;[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate;212516-34-2;CHEBI:175067;1-hydroxy-1-(4-methoxyphenyl)propan-2-yl 4-methoxybenzoate;NCGC00385521-01	316.131074	1.94846	missing	nihnp	pluskal_nih_03P_C7_id
HOEVRHHMDJKUMZ-UHFFFAOYSA-N	HOEVRHHMDJKUMZ	COc1c(O)c(OC)c2oc(=O)ccc2c1	COc1c(O)c(OC)c2oc(=O)ccc2c1	Isofraxidin	"Isofraxidin;486-21-5;Phytodolor;7-hydroxy-6,8-dimethoxychromen-2-one;6,8-Dimethoxyumbelliferone;7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one;2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-;7-hydroxy-6,8-dimethoxy-2H-chromen-2-one;NSC-324637;CHEBI:81121;304915F056;Umbelliferone, 6,8-dimethoxy-;Coumarin, 7-hydroxy-6,8-dimethoxy-;NSC 324637;BRN 0202652;Calycanthogenol;6,8-dimethoxy-7-hydroxycoumarin;7-Hydroxy-6,8-dimethoxycoumarin;Isofraxidin ,(S);UNII-304915F056;5-18-04-00332 (Beilstein Handbook Reference);CHEMBL451518;SCHEMBL3924718;Isofraxidin, analytical standard;DTXSID70197557;HY-N0774;MFCD00221757;NSC324637;s9240;ISOFRAXIDIN B814484K143;AKOS000278010;AC-8051;CCG-266730;BS-42209;DB-050272;CS-0009797;FT-0688350;FT-0698467;C17480;A827571;""7-hydroxy-6,8-dimethoxy-chromen-2-one;Isofraxidin"";Q-100542;Q15426264;NCGC00385522-01"	222.052823	0.6000399999999999	positive	nihnp	pluskal_nih_03P_C7_id
FCDLCPWAQCPTKC-UHFFFAOYSA-N	FCDLCPWAQCPTKC	O=C(O)c1cc2c(C(=O)c3c(cccc3O)C2=O)c(O)c1	O=C(O)c1cc2c(C(=O)c3c(cccc3O)C2=O)c(O)c1	Rhein	"Rhein;478-43-3;Monorhein;Rhubarb Yellow;Rheic acid;Cassic acid;4,5-Dihydroxyanthraquinone-2-carboxylic acid;4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid;Chrysazin-3-carboxylic acid;1,8-Dihydroxy-3-carboxyanthraquinone;Rheinic acid;NSC 38629;1,8-Dihydroxyanthraquinone-3-carboxylic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid;2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-;MFCD00009618;Rhein (1,8-dihydroxy-3-carboxyl anthraquinone);YM64C2P6UX;MLS000069639;CHEBI:8825;2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-;4,5-Dihydroxy-2-anthraquinonecarboxylic acid;DTXSID4026000;4,5-DiOH-anthraquinone-2-COOH;9,10-Dihydro-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;NSC-38629;SMR000058210;dipropionyl rhein;1,8-DIHYDROXY-3-CARBOXYL ANTHRAQUINONE;9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid;C15H8O6;Rhein(Monorhein);CCRIS 5129;EINECS 207-521-4;UNII-YM64C2P6UX;BRN 2222155;Rhein - Monorhein;RHN;Rhein,(S);""Rhein; Rhubarb Yellow"";Rhein, technical grade;4ie7;ST057726;regid855879;RHEIN [INCI];Rhein-[13C6];RHEIN [MI];Rhein, analytical standard;1,8-dihydroxy-3-carboxyl-9,10-anthraquinone;SCHEMBL25253;US9238626, Rhein;4-10-00-04088 (Beilstein Handbook Reference);cid_10168;MLS006011744;CHEMBL418068;DTXCID606000;MEGxp0_001866;4,5-dihydroxy-9,10-dioxo-anthracene-2-carboxylic acid;ACon1_000217;BDBM32021;ACT03257;BCP28202;HY-N0105;NSC38629;Tox21_201098;4,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylicacid;BBL009695;LMPK13040015;s2400;STL141046;AKOS005259272;AC-7978;CS-5239;DB13174;NCGC00018199-01;NCGC00018199-02;NCGC00018199-03;NCGC00018199-04;NCGC00018199-05;NCGC00018199-06;NCGC00018199-07;NCGC00023342-03;NCGC00023342-04;NCGC00258650-01;AM807834;AS-11635;CAS-478-43-3;SY051290;DB-014981;D3986;FT-0645050;FT-0674401;4, 5-Dihydroxyanthraquinone-2-carboxylic acid;2-Anthraquinonecarboxylic acid, 4,5-dihydroxy-;EN300-303248;DIHYDROXY-3-CARBOXYLANTHRAQUINONE, 1,8-;A827360;Q720356;Q-100512;4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylicacid;BRD-K27335680-001-01-9;2-Anthroic acid,10-dihydro-4,5-dihydroxy-9,10-dioxo-;4,5-dihydroxy-9,10-diketo-anthracene-2-carboxylic acid;2-Anthracenecarboxylic acid,10-dihydro-4,5-dihydroxy-9,10-dioxo-;4,5-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid;4,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid #;9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracene carboxylic acid;9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid, 9CI;NCGC00018199-08"	284.032088	0.3730299999999998	negative	nihnp	pluskal_nih_03P_C8_id
OFKKUHQXUNAUKP-CQNMNSRFSA-N	OFKKUHQXUNAUKP	COc1ccc(-c2c(OC3OC(CO)C(O)C(O)C3O)c(=O)c3c(O)cc(OC4OC(C)C(O)C(O)C4O)cc3o2)cc1	COc1ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1	MEGxp0_002005	MEGxp0_002005;ACon1_000576;NCGC00168946-01;BRD-K71006901-001-01-4;3-(beta-D-Glucopyranosyloxy)-7-(alpha-L-rhamnopyranosyloxy)-5-hydroxy-4'-methoxyflavone;5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;NCGC00168946-02	608.17412	-3.198989999999996	both	nihnp	pluskal_nih_03P_C8_id
XDSHNNRBLSBDAP-SNAWJCMRSA-N	XDSHNNRBLSBDAP	COc1cc(C=CC=O)cc(OC)c1OC	COc1cc(/C=C/C=O)cc(OC)c1OC	3,4,5-Trimethoxycinnamaldehyde	3,4,5-Trimethoxycinnamaldehyde;71277-13-9;(E)-3,4,5-Trimethoxycinnamaldehyde;34346-90-2;3,4,5-Trimethoxycinnamic aldehyde;2-Propenal, 3-(3,4,5-trimethoxyphenyl)-, (2E)-;UNII-0U9SB79TM1;trans-3,4,5-Trimethoxycinnamaldehyde;(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enal;3,4,5-Trimethoxycinnamaldehyde, (E)-;0U9SB79TM1;2-Propenal, 3-(3,4,5-trimethoxyphenyl)-, (E)-;2-Propenal, 3-(3,4,5-trimethoxyphenyl)-;NSC 280793;BRN 1972155;CINNAMALDEHYDE, 3,4,5-TRIMETHOXY-;3-(3,4,5-trimethoxy-phenyl)-propenal;3-(3,4,5-Trimethoxyphenyl)propenal;3-(3,4,5-trimethoxyphenyl)acrylaldehyde;Spectrum5_000181;BSPBio_002891;SCHEMBL527350;3,4,5-Trimethoxycinnamicaldehyde;DTXSID00904837;CHEBI:113534;CHEBI:182466;CCG-38467;NCGC00178406-01;3-(3,4,5-trimethoxyphenyl)prop-2-enal;CS-0349877;PK04_181168;EN300-1837969;BRD-K87194840-001-02-2;Q27237259;NCGC00178406-02	222.089209	0.4825599999999999	missing	nihnp	pluskal_nih_03P_C8_id
QFVUWPJXYMYLLE-UHFFFAOYSA-N	QFVUWPJXYMYLLE	Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1	Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1	NCGC00385475-01!3-hydroxy-6-(2-methyl-4-oxochromen-5-yl)-5-oxohexanoic acid	NCGC00385475-01!3-hydroxy-6-(2-methyl-4-oxochromen-5-yl)-5-oxohexanoic acid;NCGC00385475-01	304.094688	1.80077	positive	nihnp	pluskal_nih_03P_C8_id
QGUMNWHANDITDB-FPYGCLRLSA-N	QGUMNWHANDITDB	O=C(C=Cc1ccc(O)cc1)Nc1c(C(=O)O)cc(O)cc1	O=C(/C=C/c1ccc(O)cc1)Nc1c(C(=O)O)cc(O)cc1	Avenanthramide A	Avenanthramide A;108605-70-5;Avenanthramide BP;Avenanthramide 2P;Benzoic acid, 5-hydroxy-2-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)amino)-;G1I8LE060C;(Z)-N-Coumaroyl-5-hydroxyanthranilic acid;Benzoic acid, 5-hydroxy-2-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]-;UNII-G1I8LE060C;C08472;CHEBI:2939;SCHEMBL4670083;DTXSID801316626;Avenanthramide A, analytical standard;5-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid;5-Hydroxy-N-(4-hydroxycinnamoyl)anthranilic acid;Q27105894;N-(4'-hydroxy-(e)-cinnamoyl)-5-hydroxyanthranilic acid;2-[[3-(4-Hydroxyphenyl)acryloyl]amino]-5-hydroxybenzoic acid;5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid;NCGC00385482-01	299.079373	1.0330499999999998	negative	nihnp	pluskal_nih_03P_C8_id
QJUWGGININGVSC-UHFFFAOYSA-N	QJUWGGININGVSC	O=C(CC(O)CCc1ccccc1)c1ccccc1	O=C(CC(O)CCc1ccccc1)c1ccccc1	3-Hydroxy-1,5-diphenyl-1-pentanone	3-Hydroxy-1,5-diphenyl-1-pentanone;60669-64-9;3-HYDROXY-1,5-DIPHENYLPENTAN-1-ONE;1-Pentanone, 3-hydroxy-1,5-diphenyl-;starbld0034537;CHEMBL449454;SCHEMBL3098283;beta-Hydroxy-delta-phenylvalerophenone;NCGC00385514-01	254.13068	3.1436800000000016	missing	nihnp	pluskal_nih_03P_C8_id
BKJYMZRGLINXRP-NSCUHMNNSA-N	BKJYMZRGLINXRP	COc1c(O)cc(C=Cc2cc(O)cc(O)c2)cc1O	COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)cc1O	(E)-4-Methoxystilbene-3,3',5,5'-tetrol	(E)-4-Methoxystilbene-3,3',5,5'-tetrol;5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol;89946-11-2;trans-3,3',5,5'-tetrahydroxy-4'-methoxystilbene;1,3-Benzenediol, 5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxy-;CHEMBL470459;SCHEMBL4929169;SCHEMBL4929178;CHEBI:192655;DTXSID001244287;NCGC00385523-01	274.084124	0.2665299999999997	negative	nihnp	pluskal_nih_03P_C8_id
FYJOVKRHRUYSLY-QDSFYBSMSA-N	FYJOVKRHRUYSLY	CC1OC(OCC2OC(Oc3c(-c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	89439-58-7	89439-58-7;Kaempferol 3-rutinoside 4'-glucoside, >=95% (LC/MS-ELSD);5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;DTXSID101346054;Kaempferol 3-rutinoside 4'-glucoside;NCGC00385524-01	756.211294	-5.677789999999986	positive	nihnp	pluskal_nih_03P_C8_id
VSJCDPYIMBSOKN-LSDHHAIUSA-N	VSJCDPYIMBSOKN	O=C1c2c(cc(O)cc2)OC(c2cc(O)c(O)c(O)c2)C1O	O=C1c2c(cc(O)cc2)O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O	Dihydrorobinetin	"Dihydrorobinetin;(2R,3R)-3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one;4382-33-6;(+)-dihydrorobinetin;(2R,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one;FLAVANONE, 3,3',4',5',7-PENTAHYDROXY-, (R,R)-(+)-;Spectrum_001519;SpecPlus_000573;Spectrum2_001643;Spectrum3_001910;Spectrum4_001727;Spectrum5_000494;BSPBio_003480;KBioGR_002114;KBioSS_001999;DivK1c_006669;SPBio_001765;CHEMBL482975;""(+)-Dihydrorobinetin; 2,3-Dihydrorobinetin; Dihydrorobinetin; NSC 59266"";SCHEMBL18177341;KBio1_001613;KBio2_001999;KBio2_004567;KBio2_007135;KBio3_002984;DTXSID101315158;CCG-38763;MFCD00016957;AKOS015999067;NCGC00178041-01;SR-05000002162;SR-05000002162-2;NCGC00178041-02!(2R,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one;NCGC00178041-02"	304.058303	-1.2351700000000003	negative	nihnp	pluskal_nih_03P_C9_id
LNFRDRVVARCALE-UHFFFAOYSA-N	LNFRDRVVARCALE	CC(C)=CCOc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)C(O)C2O	CC(C)=CCOc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)C(O)C2O	2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enoxy)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one	2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enoxy)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one;NCGC00347577-02	456.178418	1.2384199999999996	missing	nihnp	pluskal_nih_03P_C9_id
TYZZLIGGENRWEF-BUHFOSPRSA-N	TYZZLIGGENRWEF	O=C(C=CC(O)Cc1ccccc1)CCc1ccccc1	O=C(/C=C/C(O)Cc1ccccc1)CCc1ccccc1	CHEMBL240908	CHEMBL240908;NCGC00385476-01	280.14633	3.2386800000000022	missing	nihnp	pluskal_nih_03P_C9_id
DRLAPUYORJAEHQ-VQNKXSQRSA-N	DRLAPUYORJAEHQ	COC1C=CC=CC=CCC(OC(=O)C(C)NC(=O)C2CCCCC2)C(C)C(O)C(C)=CCCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O	CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O	NCGC00385484-01	NCGC00385484-01	652.335981	4.148100000000002	both	nihnp	pluskal_nih_03P_C9_id
NLTOTZSPOYWSSP-UHFFFAOYSA-N	NLTOTZSPOYWSSP	CC(C)=CCc1c(O)ccc(C2CC(=O)c3c(cc(O)cc3)O2)c1	CC(C)=CCc1c(O)ccc(C2CC(=O)c3c(cc(O)cc3)O2)c1	abyssinone II	abyssinone II;CHEMBL389924;7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one;7-Hydroxy-2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)chroman-4-one;7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one;886620-61-7;7-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chroman-4-one;SCHEMBL3301551;SCHEMBL13394426;DTXSID70904182;BDBM50213251;LMPK12140037;(rac)-7-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chroman-4-one;7-Hydroxy-2-[4''-hydroxy-3''-(3-methylbut-2-enyl)phenyl]chroman-4-one;NCGC00385490-01!7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one;NCGC00385490-01	324.136159	2.7616400000000008	both	nihnp	pluskal_nih_03P_C9_id
BOSUEWCVNFFBGV-VAWYXSNFSA-N	BOSUEWCVNFFBGV	O=C(C=Cc1ccccc1)NCCc1ccccc1	O=C(/C=C/c1ccccc1)NCCc1ccccc1	N-Phenethylcinnamamide	N-Phenethylcinnamamide;(E)-N-Phenethylcinnamamide;2-Propenamide, 3-phenyl-N-(2-phenylethyl)-;103188-43-8;55030-23-4;(E)-N-Phenethylcinnamide;U2RPT6UA5K;MLS000863653;N-Phenethyl-3-phenyl-acrylamide;(2E)-3-phenyl-N-(2-phenylethyl)prop-2-enamide;SMR000440721;3-Phenyl-N-(2-phenylethyl)-2-propenamide;(E)-3-phenyl-N-(2-phenylethyl)prop-2-enamide;2-Propenamide, 3-phenyl-N-(2-phenylethyl)-, (2E)-;UNII-U2RPT6UA5K;N-Phenethylbenzeneacrylamide;Cinnamoyl-beta-phenethylamine;cid_795855;MEGxp0_002058;CHEMBL1305393;SCHEMBL16473431;BDBM58170;HMS2271G10;STK407997;(E)-N-phenethyl-3-phenyl-acrylamide;AKOS002987632;CINNAMOYL-.BETA.-PHENETHYLAMINE;(E)-3-phenyl-N-(2-phenylethyl)-2-propenamide;AB00081214-01;(2E)-3-Phenyl-N-(2-phenylethyl)-2-propenamide;SR-01000205384;(2E)-3-Phenyl-N-(2-phenylethyl)-2-propenamide #;SR-01000205384-1;NCGC00385491-01	251.131014	2.9492800000000017	positive	nihnp	pluskal_nih_03P_C9_id
ALLQMEDAYDKMIO-UHFFFAOYSA-N	ALLQMEDAYDKMIO	COc1cc2c(cc1)nc1occc1c2OC	COc1cc2c(cc1)nc1occc1c2OC	Pteleine	Pteleine;Ptelein;6-Methoxydictamnine;4,6-dimethoxyfuro[2,3-b]quinoline;2221-41-2;Furo(2,3-b)quinoline, 4,6-dimethoxy-;TAR7K85GV9;4,6-DIMETHOXYFURO(2,3-B)QUINOLINE;CCRIS 3580;BRN 0616297;6-Methoxy dictamine;UNII-TAR7K85GV9;CHEMBL486165;DTXSID00176759;4,6-Dimethoxy-Furo(2,3-b)quinoline;4,6-Dimethoxyfuro[2,3-b]quinoline, 9CI;NCGC00385496-01!4,6-dimethoxyfuro[2,3-b]quinoline;NCGC00385496-01	229.073893	1.21654	positive	nihnp	pluskal_nih_03P_C9_id
OWMIPWWYWUGBCG-UHFFFAOYSA-N	OWMIPWWYWUGBCG	COC(=O)c1c(O)cc2C(=O)c3c(C(=O)c2c1C)c(O)ccc3	COC(=O)c1c(O)cc2C(=O)c3c(C(=O)c2c1C)c(O)ccc3	aloesaponarin I	aloesaponarin I;53254-89-0;CHEMBL470819;SCHEMBL13317456;DTXSID701037176;methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate;NCGC00385497-01	312.063388	0.7151399999999999	negative	nihnp	pluskal_nih_03P_C9_id
RHMXXJGYXNZAPX-UHFFFAOYSA-N	RHMXXJGYXNZAPX	Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	emodin	"emodin;518-82-1;Emodol;Frangula emodin;Schuttgelb;Rheum emodin;1,3,8-trihydroxy-6-methylanthracene-9,10-dione;Archin;Frangulic acid;3-Methyl-1,6,8-trihydroxyanthraquinone;Persian Berry Lake;6-Methyl-1,3,8-trihydroxyanthraquinone;1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone;1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione;C.I. Natural Yellow 14;1,3,8-Trihydroxy-6-methylanthraquinone;9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl-;Alatinone;Rheum-emodin;4,5,7-Trihydroxy-2-methylanthraquinone;Frangulinic acid;C.I. 75440;NSC 408120;NSC 622947;Anthraquinone, 1,3,8-trihydroxy-6-methyl-;NSC408120;KA46RNI6HN;CHEMBL289277;Anthraquinone, 6-methyl-1,3,8-trihydroxy-;DTXSID5025231;CHEBI:42223;1,3,8-Trihydroxy-6-methylanthra-9,10-quinone;NSC622947;NSC-408120;NSC-622947;1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione;6-Methyl-1,3,8-trihydroxy-9,10-anthracenedione;EMO;DTXCID205231;1,8-Trihydroxy-6-methylanthraquinone;CAS-518-82-1;SMR000326798;CCRIS 3528;HSDB 7093;SR-01000075615;EINECS 208-258-8;UNII-KA46RNI6HN;BRN 1888141;Emdoin;AI3-38286;3bqc;Emodin,(S);MFCD00001207;Spectrum_001954;1f0q;3ed0;SpecPlus_000332;EMODIN [HSDB];EMODIN [INCI];1,3,8-tri-hydroxy-6-methyl-anthra-quinone;EMODIN [USP-RS];Spectrum2_000895;Spectrum3_000742;Spectrum4_001757;Spectrum5_000614;EMODIN [MI];Lopac-E-7881;Emodin, analytical standard;NCIMech_000049;Lopac0_000552;BSPBio_002324;KBioGR_002234;KBioSS_002508;1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione;MLS000563068;MLS001066370;MLS004257392;MLS006011712;DivK1c_006428;SCHEMBL177689;SPBio_000710;MEGxp0_000460;ACon1_001939;BDBM11318;KBio1_001372;KBio2_002500;KBio2_005068;KBio2_007636;KBio3_001544;Emodin - CAS 518-82-1;HMS2230K22;HMS3261P05;HMS3373B16;HMS3655H22;ACT03256;BCP18372;EX-A6778;TNP00318;9, 1,3,8-trihydroxy-6-methyl-;Tox21_202999;Tox21_303218;Tox21_500552;CCG-35263;LMPK13040008;s2295;STL581876;3-Methyl-1,8-trihydroxyanthraquinone;4,7-Trihydroxy-2-methylanthraquinone;AKOS003348641;AC-1004;CS-1412;DB07715;KS-5189;LP00552;SDCCGSBI-0050535.P004;Anthraquinone,3,8-trihydroxy-6-methyl-;SMP2_000211;NCGC00015420-01;NCGC00015420-02;NCGC00015420-03;NCGC00015420-04;NCGC00015420-05;NCGC00015420-06;NCGC00015420-07;NCGC00015420-08;NCGC00015420-09;NCGC00015420-22;NCGC00091540-01;NCGC00091540-02;NCGC00091540-03;NCGC00091540-04;NCGC00091540-05;NCGC00257090-01;NCGC00260544-01;NCGC00261237-01;1,3,8-Trihydroxy-6-methyl-anthraquinone;HY-14393;NCI60_003906;E0500;EU-0100552;FT-0606539;FT-0667846;SW219906-1;1,8-Trihydroxy-6-methyl-9,10-anthraquinone;Emodin, from Frangula bark, >=90% (HPLC);E 7881;EN300-179559;K00056;""Emodin; 6-Methyl-1,3,8-trihydroxyanthraquinone"";1,3, 8-Trihydroxy-6-methyl-9,10-anthraquinone;1,3,8-Trihydroxy-6-methylanthra-9,10-quinone #;A828825;Q-100581;Q4348178;SR-01000075615-1;SR-01000075615-6;BRD-K58685305-001-03-0;1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione, 9CI;9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl- (9CI);Emodin, United States Pharmacopeia (USP) Reference Standard;""1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione;3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE"";NCGC00015420-11"	270.052823	0.2264399999999998	negative	nihnp	pluskal_nih_03P_C10_id
IAKHMKGGTNLKSZ-INIZCTEOSA-N	IAKHMKGGTNLKSZ	COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2	COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2	colchicine	"colchicine;64-86-8;Colchisol;Colchicin;Colchineos;Colcin;Colchicina;Colchicinum;Condylon;Colsaloid;Colcrys;7alphaH-Colchicine;Kolkicin;Goutnil;(S)-colchicine;(-)-colchicine;Mitigare;spindle poison;NSC 757;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;N-Acetyl trimethylcolchicinic acid methylether;NSC757;NSC-757;(S)-N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide;MFCD00078484;CHEMBL107;SML2Y3J35T;DTXSID5024845;CHEBI:27882;Colchicine [JAN];Colchicin [German];NCGC00025125-07;Colchysat;Colchicina [Italian];7-alpha-H-Colchicine;DTXCID204845;Colstat;N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide;Acetamide, N-((7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-;Acetamide, N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]-;Colchicine (TN);N-[(7s)-1,2,3,10-Tetramethoxy-9-Oxo-6,7-Dihydro-5h-Benzo[d]heptalen-7-Yl]ethanamide;30512-31-3;LOC;SMR000058323;CCRIS 691;(S)-Colchicine >95%;7.alpha.H-Colchicine;HSDB 3044;Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-;Colchicine [USP:JAN];SR-01000075794;SR-01000597576;EINECS 200-598-5;UNII-SML2Y3J35T;Colchcine;AI3-31149;(S)-colchicina;4lzr;(S)-colchicin;Acetamide,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(.alpha.)heptalen-7-yl)-;Acetamide,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[.alpha.]heptalen-7-yl)-;MPC-004;N-((7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)- acetamide;CAS-64-86-8;(S)-N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)ACETAMIDE;Prestwick_695;GLOPERBA;Spectrum_000842;Tocris-1364;4o2b;COLCHICINE [MI];Prestwick0_000363;Prestwick1_000363;Prestwick2_000363;Prestwick3_000363;Spectrum2_000075;Spectrum3_000362;Spectrum4_000298;Spectrum5_000787;COLCHCINE [VANDF];COLCHICINE [HSDB];COLCHICINUM [HPUS];Colchicine (JP17/USP);UPCMLD-DP065;Benzo(a)heptalen-9(5H)-one, 7-acetamido-6,7-dihydro-1,2,3,10-tetramethoxy-;C 9754;EC 200-598-5;COLCHICINE [MART.];SCHEMBL8469;COLCHICINE [USP-RS];COLCHICINE [WHO-DD];COLCHICINE [WHO-IP];N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]acetamide;Lopac0_000310;BSPBio_000485;BSPBio_002083;KBioGR_000856;KBioSS_001322;Colchicine (contains 5% Ethyl Acetate at maximum);MLS001055448;MLS001304089;MLS002153786;DivK1c_000753;SPECTRUM1500205;SPBio_000289;SPBio_002406;BPBio1_000535;GTPL2367;MEGxp0_001879;COLCHICINE [EP IMPURITY];COLCHICINE [ORANGE BOOK];UPCMLD-DP065:001;ACon1_000353;HMS502F15;KBio1_000753;KBio2_001322;KBio2_003890;KBio2_006458;KBio3_001303;COLCHICINE [EP MONOGRAPH];NINDS_000753;COLCHICINE [USP MONOGRAPH];HMS1569I07;HMS1920A08;HMS2091G16;HMS2096I07;HMS2231C05;HMS3260N22;HMS3713I07;Pharmakon1600-01500205;COLCHICINUM [WHO-IP LATIN];Colchicine, >=96.0% (HPLC);MITIGARE COMPONENT COLCHICINE;PROBEN-C COMPONENT COLCHICINE;Tox21_110947;Tox21_201547;Tox21_300582;Tox21_500310;BDBM50014846;CCG-39910;NSC756702;NSC813203;s2284;COLBENEMID COMPONENT COLCHICINE;AKOS001582887;Colchicine, >=95% (HPLC), powder;Tox21_110947_1;COLCHICINE COMPONENT OF MITIGARE;CS-1141;DB08117;LP00310;NSC-756702;NSC-813203;SDCCGMLS-0066633.P001;SDCCGSBI-0050298.P006;COLCHICINE COMPONENT OF PROBEN-C;IDI1_000753;N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[.alpha.]heptalen-7-yl)-acetamide;COLCHICINE COMPONENT OF COLBENEMID;NCGC00025125-01;NCGC00025125-02;NCGC00025125-03;NCGC00025125-04;NCGC00025125-05;NCGC00025125-06;NCGC00025125-08;NCGC00025125-09;NCGC00025125-10;NCGC00025125-11;NCGC00025125-12;NCGC00025125-13;NCGC00025125-14;NCGC00025125-15;NCGC00025125-18;NCGC00025125-20;NCGC00025125-33;NCGC00169157-01;NCGC00169157-02;NCGC00169157-03;NCGC00254359-01;NCGC00259096-01;NCGC00260995-01;AS-13686;COL-PROBENECID COMPONENT COLCHICINE;HY-16569;NCI60_041659;SBI-0050298.P004;COLCHICINE COMPONENT OF COL-PROBENECID;EU-0100310;FT-0603187;MLS001055448-02;C-7100;C07592;D00570;M01514;""binds to tubulin; inhibits microtubular assembly"";SR-01000075794-1;SR-01000075794-3;SR-01000075794-6;SR-01000075794-7;SR-01000597576-1;SR-01000597576-3;BRD-K00259736-001-06-5;BRD-K00259736-001-10-7;WLN: L B677 MV&T&J CO1 DO1 EO1 JMV1 NO1;Benzo[a]heptalen-9(5H)-one,7-dihydro-1,2,3,10-tetramethoxy-;Colchicine, (European Pharmacopoeia (EP) Reference Standard);Colchicine, United States Pharmacopeia (USP) Reference Standard;Colchicine, BioReagent, plant cell culture tested, >=95% (HPLC);""Colchicine, Pharmaceutical Secondary Standard; Certified Reference Material"";Colchicine for system suitability, European Pharmacopoeia (EP) Reference Standard;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide;(1e)-N-[(7s)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl] ethanimidic acid;ACETAMIDE, N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)-,(S)-;NCGC00025125-21"	399.168188	1.4324100000000004	positive	nihnp	pluskal_nih_03P_C10_id
BTXNYTINYBABQR-UHFFFAOYSA-N	BTXNYTINYBABQR	Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c7c(c65)c(c34)c2c18	Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c7c(c65)c(c34)c2c18	NCGC00163378-03	NCGC00163378-03	504.084517	0.9979999999999998	negative	nihnp	pluskal_nih_03P_C10_id
PVPDIJGSCANSAG-SRJJTFDTSA-N	PVPDIJGSCANSAG	O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O	O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one	1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one;MEGxp0_000343;ACon1_002140;CHEBI:183974;NCGC00179791-01;BRD-A82952413-001-01-9;NCGC00179791-03	476.204633	-0.2267400000000001	both	nihnp	pluskal_nih_03P_C10_id
MCTDXPDDZLFJHR-UHFFFAOYSA-N	MCTDXPDDZLFJHR	CC1=CCC2C(C)(C)C(O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2	CC1=CCC2C(C)(C)C(O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2	(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone	(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone;7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one;Feropolidin;Mogoltacin;Oprea1_053334;NCGC00321441-01;AB01316775-02;60018-29-3;60132-70-9;NCGC00321441-02!7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one;NCGC00321441-02	382.214409	4.950460000000005	positive	nihnp	pluskal_nih_03P_C10_id
FOAPBJMMOXYHAN-UHFFFAOYSA-N	FOAPBJMMOXYHAN	COc1c(OC)cc(C23C=C4C5CC6(O)CC7N(CCC57c5cc(OC)c(OC)cc5)C4(CC2NCC3)O6)cc1	COc1c(OC)cc(C23C=C4C5CC6(O)CC7N(CCC57c5cc(OC)c(OC)cc5)C4(CC2NCC3)O6)cc1	Channaine	Channaine;1355-47-1;7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.01,9.03,7.010,15.014,18]nonadec-8-en-12-ol;CHEBI:181851;NCGC00347505-02!;NCGC00347505-02	546.272987	1.542740000000002	positive	nihnp	pluskal_nih_03P_C10_id
VVWPSAPZUZXYCM-UHFFFAOYSA-N	VVWPSAPZUZXYCM	COC(=O)CCCCCCCC(=O)O	COC(=O)CCCCCCCC(=O)O	2104-19-0	2104-19-0;Methyl hydrogen azelate;9-Methoxy-9-oxononanoic acid;Monomethyl azelate;Azelaic acid monomethyl ester;mono-Methyl azelate;Monomethyl nonanedioate;Nonanedioic acid, monomethyl ester;8-Carbomethoxyoctanoic acid;8-Methoxycarbonyloctanoic Acid;Azelaic acid, monomethyl ester;8-(methoxycarbonyl)octanoic acid;XDI67HF5BH;Nonanedioic Acid Monomethyl Ester;Nonanedioic acid, 1-methyl ester;NSC-60226;mono-Methyl nonanedioate;AZELAICACIDMONOMETHYLESTER;Nonanedioic acid,1-methyl ester;NSC 60226;azelaic monomethylester;Azelaic acid 1-methyl;UNII-XDI67HF5BH;SCHEMBL439267;9-Methoxy-9-oxononanoic acid #;METHYL 8-CARBOXYOCTANOATE;DTXSID10175253;AZELAIC ACID, METHYL ESTER;ALBB-023465;NSC60226;EINECS 218-275-2;MFCD00004431;AKOS003382269;NS-02080;AI3-08581;mono-Methyl azelate, 85%, technical grade;A1312;CS-0150694;FT-0622518;S10607;EN300-7375256;J-013793;NCGC00385501-01	202.120509	1.9747	missing	nihnp	pluskal_nih_03P_C10_id
KZJWDPNRJALLNS-VJSFXXLFSA-N	KZJWDPNRJALLNS	CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	BETA-SITOSTEROL	BETA-SITOSTEROL;83-46-5;Sitosterol;Cupreol;Azuprostat;22,23-Dihydrostigmasterol;Quebrachol;Triastonal;Cinchol;Rhamnol;beta-Sitosterin;Nimbosterol;Harzol;B-Sitosterol;(-)-beta-Sitosterol;alpha-Dihydrofucosterol;Prostasal;Sito-Lande;24alpha-Ethylcholesterol;(24R)-Ethylcholest-5-en-3beta-ol;Betaprost;Sobatum;beta Sitosterol;alpha-Phytosterol;(3beta)-Stigmast-5-en-3-ol;(24R)-Stigmast-5-en-3beta-ol;Angelicin (steroid);SKF 14463;Beta-sistosterol;Stigmast-5-en-3beta-ol;a-Dihydrofucosterol;Phytosterol;CHEBI:27693;NSC8096;SITOSTEROL, BETA;Stigmast-5-en-3-ol, (3beta)-;.alpha.-Dihydrofucosterol;CHEMBL221542;S347WMO6M4;DTXSID5022481;.beta.-Sitosterol;NSC-8096;NSC49083;.alpha.-Phytosterol;Sitosterol, .beta.;NSC 18173;NSC-18173;NSC-49083;Stigmasterol,23-dihydro-;Stigmasterol, 22,23-dihydro-;sitosterin;.beta.-Sitosterin;NSC 8096;SITOSTEROL, BETA-;Stigmast-5-en-3-ol, (3.beta.)-;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;24.alpha.-Ethylcholesterol;Stigmast-5-en-3-ol, (3b)-;Stigmast-5-en-3.beta.-ol;SR-05000002307;24-alpha-Ethylcholesterol;Beta-Sitosterol (purity>98%);Stigmast-5-en-3-beta-ol;UNII-S347WMO6M4;delta5-Stigmasten-3-beta-ol;Sitosterol beta;a-Phytosterol;b-Sitosterin;beta-Phytosterol;CCRIS 5529;ss--Sitosterol;.beta.Sitosterin;.beta.Sitosterol;beta -Sitosterol;(3-beta)-Stigmast-5-en-3-ol;CAS-83-46-5;NCGC00095716-01;(3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;EINECS 201-480-6;(-)-b-Sitosterol;Harzol (TN);MFCD00003631;24a-Ethylcholesterol;alpha.Dihydrofucosterol;D5-Stigmasten-3b-ol;Stigmast-5-en-3b-ol;AI3-26020;Prestwick0_000985;Prestwick1_000985;Prestwick2_000985;Prestwick3_000985;Delta5-Stigmasten-3b-ol;beta-Sitosterol, >=70%;Beta-sitosterol [WHO-DD];SITOSTEROL [MART.];beta-Sitosterol (Synthetic);BIDD:PXR0121;SCHEMBL16105;22,23-dihydro-Stigmasterol;BSPBio_001049;BIDD:ER0636;SPBio_002950;BETA-SITOSTEROL [INCI];BPBio1_001155;DTXCID802481;MEGxp0_001710;BETA SITOSTEROL [VANDF];.BETA.-SITOSTEROL [MI];(24R)-Stigmast-5-en-3b-ol;ACon1_000287;BETA-SITOSTEROL [USP-RS];CHEBI:176889;HMS1571E11;HMS2098E11;(24R)-Ethylcholest-5-en-3b-ol;24-Ethylcholest-5-en-3.beta.-ol;NSC18173;beta-Sitosterol, analytical standard;Tox21_111514;BDBM50218197;beta-Sitosterol, synthetic, >=95%;LMST01040129;NSC821067;s2273;AKOS005267194;AT37227;BETA-SITOSTEROL, 40% (HPLC);CCG-208334;DB14038;NSC-821067;beta-Sitosterol, from soybean, >=96%;SMP1_000274;NCGC00142598-02;NCGC00142598-03;(3.BETA.)-STIGMAST-5-EN-3-OL;14-((1S,4R)-4-ethyl-1,5-dimethylhexyl)(1S,5S,10S,11S,2R,14R,15R)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-ol;AC-24183;NCI60_041777;AB00513984;S0040;.DELTA.(SUP 5)-STIGMASTEN-3.BETA.-OL;C01753;D08518;A840577;alpha-Dihydrofucosterol, 22,23-Dihydrostigmasterol;Q-200712;SR-05000002307-2;SR-05000002307-3;Q63409374;.BETA.-SITOSTEROL (CONSTITUENT OF PYGEUM) [DSC];BETA-SITOSTEROL (CONSTITUENT OF SAW PALMETTO) [DSC];BETA-SITOSTEROL,  inverted exclamation markY 98% (HPLC);beta-Sitosterol, analytical standard, from soybean, >=40%;beta-Sitosterol, primary pharmaceutical reference standard;24.BETA.-ETHYL-.DELTA.(SUP 5)-CHOLESTEN-3.BETA.-OL;BETA-SITOSTEROL (CONSTITUENT OF STINGING NETTLE) [DSC];Beta-sitosterol, European Pharmacopoeia (EP) Reference Standard;beta-Sitosterol, United States Pharmacopeia (USP) Reference Standard;beta-Sitosterol, certified reference material, 100 mug/mL in chloroform;(3S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;76772-70-8;NCGC00142598-06	414.386166	8.02480000000001	missing	nihnp	pluskal_nih_03P_C11_id
FCWYNTDTQPCVPG-XLRKYUMYSA-N	FCWYNTDTQPCVPG	C=C1CCC2C(C)(C)C(O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2	C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1cc2c(cc1)ccc(=O)o2	7-[[(1R,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1-benzopyran-2-one	7-[[(1R,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1-benzopyran-2-one;Coladonin;Colladine [M-H2O+H]+;CHEMBL178485;MEGxp0_001811;SCHEMBL17085828;ACon1_000568;CHEBI:94167;100785-98-6;NSC813882;NSC-813882;NCGC00168954-01;7-[[(1R,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one;BRD-K98519396-001-01-7;Q27165915;57525-77-6;NCGC00168954-03	382.214409	4.950460000000005	positive	nihnp	pluskal_nih_03P_C11_id
ANNNBEZJTNCXHY-NSCUHMNNSA-N	ANNNBEZJTNCXHY	COc1c(O)ccc(C=Cc2cc(O)cc(O)c2)c1	COc1c(O)ccc(/C=C/c2cc(O)cc(O)c2)c1	Isorhapontigenin	Isorhapontigenin;32507-66-7;Isorhapotogenin;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol;CZ49V3K5HS;(E)-5-(4-hydroxy-3-methoxystyryl)benzene-1,3-diol;5-[2-(4-Hydroxy-3-methoxyphenyl)ethenyl]-1,3-benzenediol;20767-15-1;3'-methoxy-resveratrol;5-((1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)-1,3-BENZENEDIOL;5-[(1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-1,3-BENZENEDIOL;ISOR;3'-Methoxyresveratrol;UNII-CZ49V3K5HS;CHEMBL110370;MEGxp0_001015;SCHEMBL13004148;SCHEMBL14782177;ACon1_000713;CHEBI:167830;DTXSID601045304;5-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]benzene-1,3-diol;AMY40659;HY-N2593;1,3-Benzenediol, 5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-;MFCD12407151;AKOS015915135;AC-7023;NCGC00169431-01;AS-49334;CS-0022945;I0804;3,5,4'-trihydroxy-3'-methoxy-trans-stilbene;3,4',5-Trihydroxy-3'-methoxy-trans-stilbene;H10554;5-(4-Hydroxy-3-methoxystyryl)benzene-1,3-diol;A821305;Q6086299;3,4',5-STILBENETRIOL, 3'-METHOXY-, (E)-;1,3-Benzenediol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-;1,3-BENZENEDIOL, 5-(2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)-, (E)-;NCGC00169431-02	258.089209	1.02334	negative	nihnp	pluskal_nih_03P_C11_id
UDIXYHJHYVDNOG-UHFFFAOYSA-N	UDIXYHJHYVDNOG	O=C1c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2OC(c2ccc(O)cc2)C1O	O=C1c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2OC(c2ccc(O)cc2)C1O	SINENSIN	SINENSIN;28189-90-4;3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one;MEGxp0_000241;ACon1_001279;CHEBI:139457;NCGC00169505-01;NCGC00169505-02	450.116212	-3.0052599999999985	negative	nihnp	pluskal_nih_03P_C11_id
DTOUWTJYUCZJQD-UJERWXFOSA-N	DTOUWTJYUCZJQD	CC1OC(OCC2OC(OCCc3cc(O)c(O)cc3)C(O)C(O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Forsythoside A	Forsythoside A;Forsythiaside;79916-77-1;Forsythiaside A;CHEMBL504363;OUH5BQ893P;CHEBI:5160;MEGxp0_001187;NSC-729638;[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;AC1NQZ1W;UNII-OUH5BQ893P;Forsythoside-A;SureCN3318896;SCHEMBL3318896;ACon1_001402;DTXSID801317212;HY-N0028;BDBM50269517;MFCD08460220;NSC729638;s9317;AKOS015897128;CCG-270267;NSC 729638;NCGC00180544-01;[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-;CS-0007097;A854587;Q-100834;BRD-K62073009-001-01-6;Q27106670;(2R,3S,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-4,5-dihydroxy-2-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate;(E)-(2R,3S,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-4,5-dihydroxy-2-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate;.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE);.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-(3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE), (E)-;NCGC00180544-02	624.20542	-2.9749599999999954	both	nihnp	pluskal_nih_03P_C11_id
WYMMNGQSPNWCIK-UHFFFAOYSA-N	WYMMNGQSPNWCIK	C=CC(C)(C)c1c2oc(=O)ccc2c(O)c2c1OC(C)(C)C=C2	C=CC(C)(C)c1c2oc(=O)ccc2c(O)c2c1OC(C)(C)C=C2	nor-Dentatin	nor-Dentatin;CHEBI:69940;5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one;CHEMBL158309;SCHEMBL3364111;ZINC03641076;Q27138283;10-(1,1-dimethylallyl)-5-hydroxy-2,2-dimethyl-pyrano[3,2-g]chromen-8-one;10-(1,1-Dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one;NCGC00347365-02	312.136159	3.583630000000003	both	nihnp	pluskal_nih_03P_C11_id
VUVWVGLISBHUCV-UHFFFAOYSA-N	VUVWVGLISBHUCV	COC(=O)c1c(OC(=O)C(C)C)cc2oc(=O)ccc2c1	COC(=O)c1c(OC(=O)C(C)C)cc2oc(=O)ccc2c1	Officinalin isobutyrate	Officinalin isobutyrate;DS-016417;methyl 7-(2-methylpropanoyloxy)-2-oxochromene-6-carboxylate;2H-1-benzopyran-6-carboxylic acid, 7-(2-methyl-1-oxopropoxy)-2-oxo-,methyl ester;NCGC00385493-01!methyl 7-(2-methylpropanoyloxy)-2-oxochromene-6-carboxylate;61467-56-9;NCGC00385493-01	290.079038	2.09535	missing	nihnp	pluskal_nih_03P_C11_id
CSATWRZOLKGPRW-KXIDKYMXSA-N	CSATWRZOLKGPRW	O=C(c1c(O)c(C2OC(CO)C(O)C(O)C2O)c(O)cc1)C(O)Cc1ccc(O)cc1	O=C(c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1)C(O)Cc1ccc(O)cc1	Coatlin A	Coatlin A;1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one;87441-88-1;SCHEMBL15509576;DTXSID001345827;NCGC00385502-01	436.136947	-2.4467599999999976	both	nihnp	pluskal_nih_03P_C11_id
SBHXYTNGIZCORC-UHFFFAOYSA-N	SBHXYTNGIZCORC	O=C1CC(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c12	O=C1CC(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c12	(+/-)-Eriodictyol	(+/-)-Eriodictyol;4049-38-1;2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one;Eriodictyol, (+/-)-;CQT975GLYF;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;Flavanone, 3',4',5,7-tetrahydroxy-;MLS000877024;(+/-)-3',4',5,7-Tetrahydroxyflavanone;(+/-)-5,7,3',4'-Tetrahydroxyflavanone;3',4',5,7-Tetrahydroxyflavanone;5,7,3',4'-Tetrahydroxyflavanone;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one;SMR000440624;UNII-CQT975GLYF;Eriodicytol;ERIODYCTOL;Oprea1_736075;BSPBio_002438;cid_11095;SPECTRUM1505145;CHEMBL307893;MEGxp0_000569;SCHEMBL2309591;FEMA NO. 4715;ACon1_000409;BDBM69393;CHEBI:91645;GTPL12442;DTXSID30862178;HMS2270F17;AKOS024284394;NCGC00096019-01;NCGC00096019-02;NCGC00096019-03;(+/-)-Eriodictyol, >=95.0% (HPLC);FT-0686607;B50DD53A-D1B0-4FB5-AC5F-C0F43001B7D8;BRD-A35033682-001-01-0;Q27163470;2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-CHROMANON;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one;2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-phenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-;5-[4-Carboxy-2-[[1,3-dioxo-3-[4-[(1-oxooctadecyl)-amino]phenyl]propyl]amino]phenoxy]isophthalicacid;NCGC00096019-05	288.063388	-0.2059700000000001	negative	nihnp	pluskal_nih_03P_C12_id
OAFXTKGAKYAFSI-JFPZSYFPSA-N	OAFXTKGAKYAFSI	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(OC(=O)C=Cc2cc(O)c(O)cc2)C1OC(=O)C=Cc1cc(O)c(O)cc1	O=C(/C=C/c1cc(O)c(O)cc1)OC1[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1	3,4,5-tricaffeoylquinic acid	3,4,5-tricaffeoylquinic acid;86632-03-3;3,4,5-tri-CQA;CHEMBL499997;(1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid;3,4,5-Tri-O-caffeoylquinic acid;(1S,3R,4S,5R)-3,4,5-Tris[(E)-3-(3,4- dihydroxyphenyl)acryloyloxy]-1-hydroxy-cyclohexanecarboxylic Acid;Caffeoylquinic acid der.;3,4,5-Tricaffeoylquinicacid;Cyclohexanecarboxylic acid, 3,4,5-tris(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-hydroxy-, (1alpha,3R,4alpha,5R)-;MEGxp0_001297;SCHEMBL17466763;ACon1_001037;4,5,5-O-Tricaffeoylquinic acid;CHEBI:139424;DTXSID701106486;HY-N6588;BDBM50485633;MFCD09970462;AKOS025402173;AC-6024;NCGC00169736-01;(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid;MS-31083;CS-0034289;Q-100870;(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxy-cyclohexanecarboxylic acid;(3r,5r)-3,4,5-tris[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic;NCGC00169736-02!(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid;NCGC00169736-02	678.15847	-0.2334900000000005	both	nihnp	pluskal_nih_03P_C12_id
CYGIJEJDYJOUAN-UHFFFAOYSA-N	CYGIJEJDYJOUAN	COc1c(O)ccc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)c1	COc1c(O)ccc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)c1	Silidianin	Silidianin;29782-68-1;Silydianin;Silidianine pound>>Silydianin;SCHEMBL10049341;DTXSID00865510;BCP19904;NCGC00170023-02!;DB-047651;(1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.0^{3,7]dec-8-en-2-one;7a-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-3,6-methano-1-benzofuran-7(6H)-one;NCGC00170023-02	482.121297	-1.4309700000000007	negative	nihnp	pluskal_nih_03P_C12_id
OPKOYMHTMXJHRG-GUDQPSSMSA-N	OPKOYMHTMXJHRG	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C(C)OC(C)=O)C1CC(=O)O	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O	Diderroside	Diderroside;86989-19-7;ACon1_001310;DTXSID601345906;NCGC00180643-01;BRD-K15565787-001-01-7;2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid;NCGC00180643-03	464.152991	-2.1251999999999978	both	nihnp	pluskal_nih_03P_C12_id
IBSNNVHJJNLMJW-BMVMOQKNSA-N	IBSNNVHJJNLMJW	CCCCCCCCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	CCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	NCGC00384922-01!(2R,3R,4S,5S,6R)-2-octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol	NCGC00384922-01!(2R,3R,4S,5S,6R)-2-octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol;NCGC00384922-01	424.230847	-1.3732999999999975	both	nihnp	pluskal_nih_03P_C12_id
GDSPWZDWUUGKIM-UHFFFAOYSA-N	GDSPWZDWUUGKIM	COC1=C(C)C(=O)c2c3OC(C)C(C)(CCC=C(C)C)c3c(O)cc2C1=O	COC1=C(C)C(=O)c2c3OC(C)C(C)(CCC=C(C)C)c3c(O)cc2C1=O	Furaquinocin C	Furaquinocin C;134984-98-8;Furaquinocin C3;4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methylpent-3-enyl)-2H-benzo[g][1]benzofuran-6,9-dione;DTXSID90928840;4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methylpent-3-en-1-yl)-2,3-dihydronaphtho[1,2-b]furan-6,9-dione;Naphtho(1,2-b)furan-6,9-dione, 2,3-dihydro-4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methyl-3-pentenyl)-;NCGC00384938-01!4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methylpent-3-enyl)-2H-benzo[g][1]benzofuran-6,9-dione;NCGC00384938-01	370.178024	3.3876500000000025	both	nihnp	pluskal_nih_03P_C12_id
DTFXGVGIKNSCQQ-UHFFFAOYSA-N	DTFXGVGIKNSCQQ	Cc1c(O)c2c(cc1O)oc(-c1cc(O)c(O)cc1)c(O)c2=O	Cc1c(O)c2c(cc1O)oc(-c1cc(O)c(O)cc1)c(O)c2=O	Pinoquercetin	Pinoquercetin;491-49-6;6-C-Methylquercetin;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methylchromen-4-one;methylquercetin;CHEBI:8224;SCHEMBL12557418;DTXSID00415175;LMPK12112292;Q27108001;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-4H-chromen-4-one;NCGC00384961-01	316.058303	0.0211099999999999	both	nihnp	pluskal_nih_03P_C12_id
UXJMURXRQMFKJC-JEQMPJCPSA-N	UXJMURXRQMFKJC	O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)cc(O)c12	O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	Ambocin	Ambocin;108044-05-9;Genistein 7-O-apiosyl-(1->6)-glucoside;7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;(-)-Ambocin;DTXSID70910607;CHEBI:184588;LMPK12050175;Genistein-7-O-apiosyl-(1,6)-glucoside;4H-1-Benzopyran-4-one, 7-((6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-3-(4-hydroxyphenyl)-;5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside;NCGC00384970-01	564.147906	-2.780979999999999	both	nihnp	pluskal_nih_03P_C12_id
YDDGKXBLOXEEMN-IABMMNSOSA-N	YDDGKXBLOXEEMN	O=C(C=Cc1cc(O)c(O)cc1)OC(C(=O)O)C(OC(=O)C=Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1)C(=O)O	Chicoric acid	"Chicoric acid;Cichoric Acid;L-Chicoric acid;70831-56-0;6537-80-0;(-)-Chicoric acid;dicaffeoyltartaric acid;(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid;(-)-L-Chicoric acid;L-Cichoric acid;NSC 699173;L-DCTA;Chicoric acid, (-)-;NSC699173;S4YY3V8YHD;Dicaffeoyl-L-tartaric acid;trans-Caffeoyltartaric acid;CHEBI:3594;CHEMBL282731;DTXSID0033332;2,3-Bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)butanedioic acid;(R-(R*,R*-(E,E)))-2,3-Bis((3-(3,4-dihydroxphenyl)-1-oxo-2-propenyl)oxy)butanedioic acid;NSC-699173;(2R,3R)-2,3-bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)succinic acid;(2R,3R)-2,3-Bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]succinic Acid;ChicoricAcid;(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid;Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2R,3R)-;UNII-S4YY3V8YHD;L-Chicoricacid;1-chicoricacid;Cichoric-Acid;l-Chicoric-acid;""Cichoric acid;Dicaffeoyltartaric acid"";GKP;""(-)-Chicoric acid;trans-Caffeoyltartaric acid"";( ?)-Chicoric acid;ECH PURPUREA PE;Echinacea Purpurea powder;L-CA;ECH ANGUSTIFOLIA PE;CHICORIC ACID [USP-RS];DTXCID8013332;SCHEMBL15532218;Chicoric Acid, >=95% (HPLC);HY-N0457;Tox21_201055;BDBM50076273;MFCD00189418;s9133;AKOS000278435;CCG-269487;CS-4262;Butanedioic acid, 2,3-bis(((2E)-3-(3,4-dihydroxphenyl)-1-oxo-2-propenyl)oxy)-, (2R,3R)-;( -)-Chicoric acid, analytical standard;NCGC00091914-01;NCGC00091914-02;NCGC00091914-04;NCGC00258608-01;AC-34315;AC-36990;AS-56447;Butanedioic acid, 2,3-bis((3-(3,4-dihydroxphenyl)-1-oxo-2-propenyl)oxy)-, (R-(R*,R*-(E,E)))-;CAS-70831-56-0;C3450;A914269;Q5119402;TARTARIC ACID, BIS(3,4-DIHYDROXYCINNAMATE);2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid;Chicoric Acid, United States Pharmacopeia (USP) Reference Standard;(2R,3R)-2,3-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)succinic acid;(2R,3R)-2,3-bis((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)succinic acid;(2R,3R)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-succinic acid;(2R,3R)-2,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]butanedioic acid;(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}succinic acid;(2R,3R)-2,3-bis{[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid;[S-(R*,R*)]-2,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]butanedioic acid;butanedioic acid, 2,3-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (2R,3R)-;Butanedioic acid, 2,3-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (R-(R*,R*))-;Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2R,3R)- (9CI);Butanedioic acid, 2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [R-[R*,R*-(E,E)]]-;NCGC00091914-04!(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid"	474.079826	-0.7306600000000003	both	nihnp	pluskal_nih_04P_A2_id
PEFNSGRTCBGNAN-QNDFHXLGSA-N	PEFNSGRTCBGNAN	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	Cynaroside	"Cynaroside;Luteoloside;5373-11-5;Luteolin 7-glucoside;Cinaroside;Luteolin-7-O-glucoside;Glucoluteolin;Luteolin 7-O-glucoside;7-Glucoluteolin;7-Glucosylluteolin;Luteolin-7-glucoside;Luteolin 7-monoglucoside;Luteolin 7-O-beta-D-glucoside;Luteolin 7-O-glucopyranoside;Flavopurposide;Daphneflavonoloside;7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone;MLS002473222;98J6XDS46I;CHEMBL233929;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;26811-41-6;Luteolin 7-.beta.-D-glucoside;CHEBI:27994;SMR000232358;2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one;Luteolin-7-O-D-glucopyranoside;nephrocizin;luteolin glucoside;2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-;7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one;Luteolin, glucoside;NEPHROCIZINE;Luteolin monoglucoside;SR-01000867987;NSC-724451;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;EINECS 226-365-8;MFCD06799436;Luteolin 7-beta-glucoside;Luteolin 7-O-D-glucoside;Flavon, 3',4',5,7-tetrahydroxy-, glucoside;luteolin 7-O--D-glucoside;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-;luteolin-7-O-beta-glucoside;UNII-98J6XDS46I;Luteolin 7-O-b-D-glucoside;Luteolin-7-D-glucopyranoside;SCHEMBL149118;Luteolin 7-b-D-Glucopyranoside;MEGxp0_000619;Luteolin-7-O-Glucoside ,(S);REGID_for_CID_657946;cid_5280637;DTXSID50949617;REGID_for_CID_5280637;HMS2224O21;LUTEOLIN 7-GLUCOSIDE [MI];Flavone, 3',4',5,7-tetrahydroxy-, mono-beta-D-glucopyranoside;HY-N0540;7-.BETA.-D-GLUCOSYLLUTEOLIN;BDBM50241242;Luteolin 7-.beta.-D-glucopyranoside;s9018;AKOS015903261;AC-6054;CCG-269211;CS-5712;LUTEOLIN 7-O-.BETA.-GLUCOSIDE;NSC 724451;4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-7-(b-D-glucopyranosyloxy)-5-hydroxy-;LUTEOLIN 7-O-.BETA.-D-GLUCOSIDE;LUTEOLIN 7-O-GLUCOSIDE [USP-RS];NCGC00163589-01;NCGC00163589-02;AS-73889;Luteolin 7-glucoside, analytical standard;LUTEOLIN 5-O-.BETA.-GLUCOPYRANOSIDE;LUTEOLIN 7-O-.BETA.-GLUCOPYRANOSIDE;LUTEOLIN 7-O-.BETA.-D-GLUCOPYRANOSIDE;LUTEOLIN, 7-.BETA.-D-GLUCOPYRANOSIDE;LUTEOLIN-7-O-4C1-.BETA.-D-GLUCOSIDE;C03951;""Luteolin 7-glucoside;Luteolin 7-O--D-glucoside"";Luteolin 7-O-beta-D-glucoside, >=98.0% (HPLC);Luteolin-7-O-glucoside 1000 microg/mL in Ethanol;Q2317288;SR-01000867987-2;SR-01000867987-3;7-(.BETA.-D-GLUCOSYLOXY)-3',4',5-TRIHYDROXYFLAVONE;Luteolin 7-glucoside, primary pharmaceutical reference standard;3',4',5,7-TETRAHYDROXYFLAVONE 7-.BETA.-D-GLUCOPYRANOSIDE;3',4',5-TRIHYDROXYFLAVONE 7-O-.BETA.-D-GLUCOPYRANOSIDE;2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl hexopyranoside #;Luteolin 7-O-Glucoside, United States Pharmacopeia (USP) Reference Standard;4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-7-(|A-D-glucopyranosyloxy)-5-hydroxy-;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one;2-(3,4-DIHYDROXYPHENYL)-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-4H-1-BENZOPYRAN-4-ONE;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, mono-beta-D-glucopyranoside"	448.100561	-2.0026900000000003	both	nihnp	pluskal_nih_04P_A2_id
AIULWNKTYPZYAN-GOSISDBHSA-N	AIULWNKTYPZYAN	CCCCCCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1	CCCCCCCCC[C@@H](O)CC(=O)CCc1cc(OC)c(O)cc1	(5R)-5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)TETRADECAN-3-ONE	(5R)-5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)TETRADECAN-3-ONE;MEGxp0_001219;ACon1_001270;CHEBI:143749;NCGC00169514-01;BRD-K96944268-001-01-4;NCGC00169514-02	350.24571	3.814670000000003	missing	nihnp	pluskal_nih_04P_A2_id
OVMFOVNOXASTPA-UHFFFAOYSA-N	OVMFOVNOXASTPA	O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12	Corymboside	Corymboside;5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one;73543-87-0;MEGxp0_000035;ACon1_001128;6-Arabinosyl-8-galactosylapigenin;CHEBI:182926;NCGC00169650-01;6-Arabinopyranosyl-8-galactopyranosylapigenin;FT-0777973;BRD-A77705379-001-01-0;6-Arabinopyranosyl-8-galactopyranosyl-4',5,7-trihydroxyflavone;6-a-L-Arabinopyranosyl-8-b-D-galactopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI;NCGC00169650-03	564.147906	-3.1594999999999995	both	nihnp	pluskal_nih_04P_A2_id
FQWLMRXWKZGLFI-PAKBJIOWSA-N	FQWLMRXWKZGLFI	Oc1ccc(C=Cc2c3c(cc(O)c2)OC(c2ccc(O)cc2)C3c2cc(O)cc(O)c2)cc1	Oc1ccc(/C=C/c2c3c(cc(O)c2)O[C@@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)cc1	(2R,3S)-trans-epsilon-viniferin	(2R,3S)-trans-epsilon-viniferin;5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol;5-{(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol;CHEBI:76143;Q27145781;NCGC00347613-02	454.141638	2.60259	both	nihnp	pluskal_nih_04P_A2_id
IOMBMOCSWVAYQU-UHFFFAOYSA-N	IOMBMOCSWVAYQU	CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3	CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3	Fasciculic acid C	Fasciculic acid C;2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid;3-O-(N-Glycyl-3-hydroxy-3-methylglutaryl)fasciculol C;(+)-Fasciculic acid C;CHEBI:181234;NCGC00347790-02	709.440112	2.841600000000001	both	nihnp	pluskal_nih_04P_A2_id
HUCNZRPYZDCCEF-UHFFFAOYSA-N	HUCNZRPYZDCCEF	COc1cc(C2c3cc4c(OCO4)c(OC4OC(CO)C(O)C(O)C4O)c3CC3COC(=O)C32)cc(OC)c1O	COc1cc(C2c3cc4c(OCO4)c(OC4OC(CO)C(O)C(O)C4O)c3CC3COC(=O)C32)cc(OC)c1O	NSC163026	NSC163026;NSC-163026;9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;NCGC00385240-01	562.168641	-3.1445899999999942	both	nihnp	pluskal_nih_04P_A2_id
DRMOIHOBUYFDKF-HMZUNPFJSA-N	DRMOIHOBUYFDKF	CC(C)CNC(=O)C=CC=CCCCCCCCCC=Cc1cc2c(cc1)OCO2	CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1cc2c(cc1)OCO2	BRACHYSTAMIDE B	BRACHYSTAMIDE B;CHEMBL271448;CHEBI:181824;(2E,4E,14E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide;NCGC00385245-01!(2E,4E,14E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide;NCGC00385245-01	411.277344	5.454370000000006	positive	nihnp	pluskal_nih_04P_A2_id
MMDUKUSNQNWVET-UHFFFAOYSA-N	MMDUKUSNQNWVET	O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	Schaftoside	Schaftoside;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one;207461-10-7;Vicenin -3;51938-32-0;MLS000876755;MEGxp0_000003;CHEMBL1537012;ACon1_001811;CHEBI:139467;HMS2271I13;NCGC00180115-01;SMR000440577;FT-0777369;6-b-D-Glucopyranosyl-8-b-D-ribopyranosylapigenin;6-beta-D-Glucopyranosyl-8-beta-D-ribopyranosylapigenin;BRD-A73892391-001-01-4;NCGC00180115-02	564.147906	-3.1594999999999995	both	nihnp	pluskal_nih_04P_A3_id
IDPMRJRWHIXCDU-DSTJRUDUSA-N	IDPMRJRWHIXCDU	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2	CHEMBL561741	CHEMBL561741;SCHEMBL1773260;NCGC00384693-01	464.095476	-2.7724100000000007	missing	nihnp	pluskal_nih_04P_A3_id
UXQXWDAYKMXFDH-KLTNZCBNSA-N	UXQXWDAYKMXFDH	O=C1CC(c2ccc(O)cc2)Oc2c1c(O)c(C1OC(COC3OCC(O)(CO)C3O)C(O)C(O)C1O)c(O)c2	O=C1CC(c2ccc(O)cc2)Oc2c1c(O)c([C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2	NCGC00384695-01	NCGC00384695-01	566.163556	-3.5240699999999983	missing	nihnp	pluskal_nih_04P_A3_id
XKKQZJGDCFDION-UHFFFAOYSA-N	XKKQZJGDCFDION	COC(=O)c1c(Oc2c(C(=O)O)c(O)c(Cl)c(C)c2)c(OC)cc(O)c1	COC(=O)c1c(Oc2c(C(=O)O)c(O)c(Cl)c(C)c2)c(OC)cc(O)c1	CHEMBL3752836	CHEMBL3752836;ACon0_000929;L007433;NCGC00384696-01!3-chloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid;NCGC00384696-01	382.045545	0.86914	negative	nihnp	pluskal_nih_04P_A3_id
QZONBCFTKCIUKE-MFSLTXMHSA-N	QZONBCFTKCIUKE	O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O	NCGC00384697-01![(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate	NCGC00384697-01![(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate;NCGC00384697-01	624.147906	-0.7762800000000005	both	nihnp	pluskal_nih_04P_A3_id
KSENPDOZJGRJHR-SSCDAPBNSA-N	KSENPDOZJGRJHR	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C	CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	NCGC00384698-01![(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate	NCGC00384698-01![(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate;NCGC00384698-01	722.387742	1.547500000000001	both	nihnp	pluskal_nih_04P_A3_id
LZPKHIWZLREKGD-VEXHCKPKSA-N	LZPKHIWZLREKGD	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCCC(C)=CCO	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO	Sch-60057	Sch-60057;203061-35-2;(2E,6E,10E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,34-tetraene-1,15,19,23,27,31-hexol;3,7,11,15,19,23,27,31,35-nonamethyl-2E,6E,10E,34-hexatriacontatetraene-1,15,19,23,27,31-hexol;SCH 60057;BS-1387;NCGC00384699-01!(2E,6E,10E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,34-tetraene-1,15,19,23,27,31-hexol;NCGC00384699-01	720.62679	10.730899999999997	positive	nihnp	pluskal_nih_04P_A3_id
GNDDBOHLMOANGU-TYGLCWKWSA-N	GNDDBOHLMOANGU	O=C(C=Cc1cc(O)c(O)cc1)OC1C(COC2OCC(O)C(O)C2O)OC(OCCc2cc(O)c(O)cc2)C(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2cc(O)c(O)cc2)O[C@@H]1CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	Calceolarioside C	Calceolarioside C;114217-04-8;CHEMBL3632940;DTXSID501347711;NCGC00384704-01	610.18977	-3.363459999999995	both	nihnp	pluskal_nih_04P_A3_id
PACBNJFGEWTGCE-OVYNBQGTSA-N	PACBNJFGEWTGCE	COc1cc(C2c3c(OC)c(O)c(OC)cc3CC(COC3OC(CO)C(O)C(O)C3O)C2CO)cc(OC)c1O	COc1cc(C2c3c(OC)c(O)c(OC)cc3CC(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2CO)cc(OC)c1O	MEGxp0_001390	MEGxp0_001390;ACon1_000290;NCGC00180706-01;BRD-A32374048-001-01-0;NCGC00180706-02!(2R,3R,4S,5S,6R)-2-[[6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00180706-02	582.231241	-3.077189999999994	both	nihnp	pluskal_nih_04P_A4_id
CGUVFWCRUYAIOJ-UHFFFAOYSA-N	CGUVFWCRUYAIOJ	CC1=C(CCCCC(=O)O)COC1=O	CC1=C(CCCCC(=O)O)COC1=O	5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid	5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid;NCGC00384700-01	198.089209	1.5047	negative	nihnp	pluskal_nih_04P_A4_id
USXGDFAHMRCBBX-AGZUIYMTSA-N	USXGDFAHMRCBBX	CC(C)=CCCC(=CCCC(C)=CCCC(C)=CCO)C(=O)O	CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CO)C(=O)O	Isonerylgeraniol-18-oic acid	Isonerylgeraniol-18-oic acid;CHEBI:182577;(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid;NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid;NCGC00384702-01	320.235145	5.189100000000005	negative	nihnp	pluskal_nih_04P_A4_id
IZSBMDHDBLUZOI-ITDRTIBASA-N	IZSBMDHDBLUZOI	COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O	COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O	(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol	(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol;NCGC00384714-01	726.2735	-3.351579999999988	both	nihnp	pluskal_nih_04P_A4_id
PQQITYGQJLPDFC-UHFFFAOYSA-N	PQQITYGQJLPDFC	OCC1OC(OCCc2cc(O)c(O)cc2)C(O)C(O)C1O	OCC1OC(OCCc2cc(O)c(O)cc2)C(O)C(O)C1O	Hydroxytyrosol 1-O-glucoside	Hydroxytyrosol 1-O-glucoside;3,4-dihydroxyphenethyl glucoside;CHEBI:167980;(-)-3,4-Dihydroxyphenethyl glucoside;2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00384719-01!2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00384719-01	316.115818	-2.52273	negative	nihnp	pluskal_nih_04P_A4_id
OCZMYDFOSNDPTJ-NOPQWDQOSA-N	OCZMYDFOSNDPTJ	COc1c(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(OC(C)=O)C2O)cc2oc(=O)ccc2c1	COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)cc2oc(=O)ccc2c1	NCGC00384725-01![(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(6-methoxy-2-oxochromen-7-yl)oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] acetate	NCGC00384725-01![(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(6-methoxy-2-oxochromen-7-yl)oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] acetate;NCGC00384725-01	542.163556	-2.0504499999999943	both	nihnp	pluskal_nih_04P_A4_id
RPHNSADJHUEKRG-UHFFFAOYSA-N	RPHNSADJHUEKRG	CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O	CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O	MEGxp0_001651	MEGxp0_001651;ACon0_000500;ACon1_001517;CHEBI:181026;NCGC00180423-01;BRD-A52413120-001-01-2;5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid;NCGC00180423-02!5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid;NCGC00180423-02	338.24571	3.621000000000002	negative	nihnp	pluskal_nih_04P_A5_id
CRAONLIHLOSKGE-UHFFFAOYSA-N	CRAONLIHLOSKGE	COc1c2ccoc2c(CC(O)C(C)(C)O)c2c1ccc(=O)o2	COc1c2ccoc2c(CC(O)C(C)(C)O)c2c1ccc(=O)o2	Swietenocoumarin F	Swietenocoumarin F;64652-27-3;CHEBI:182219;DTXSID301346931;9-(2,3-dihydroxy-3-methylbutyl)-4-methoxyuro[3,2-g]chromen-7-one;9-(2,3-DIHYDROXY-3-METHYLBUTYL)-4-METHOXYFURO[3,2-G]CHROMEN-7-ONE;NCGC00347609-02	318.110338	1.7480299999999998	positive	nihnp	pluskal_nih_04P_A5_id
HNLDKIWEAVTCKP-UHFFFAOYSA-N	HNLDKIWEAVTCKP	CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(CO)C(O)C1OC(=O)C(C)C	CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(CO)C(O)C1OC(=O)C(C)C	NCGC00384708-01![5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate	NCGC00384708-01![5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate;NCGC00384708-01	636.335706	0.7098000000000025	both	nihnp	pluskal_nih_04P_A5_id
YCWBXVBPBPUAQF-FNORWQNLSA-N	YCWBXVBPBPUAQF	CC(C)(O)C=Cc1c2oc(=O)ccc2cc2c1occ2	CC(C)(O)/C=C/c1c2oc(=O)ccc2cc2c1occ2	Swietenocoumarin H	Swietenocoumarin H;76936-75-9;CHEBI:181216;9-[(E)-3-hydroxy-3-methylbut-1-enyl]uro[3,2-g]chromen-7-one;NCGC00384712-01!9-[(E)-3-hydroxy-3-methylbut-1-enyl]furo[3,2-g]chromen-7-one;NCGC00384712-01	270.089209	3.3116400000000024	positive	nihnp	pluskal_nih_04P_A5_id
GSOJAKKBDGPDIS-UHFFFAOYSA-N	GSOJAKKBDGPDIS	COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1	COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1	SCHEMBL23710752	SCHEMBL23710752;CHEBI:182488;4-(7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diol;NCGC00384717-01!4-(7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diol;NCGC00384717-01	314.151809	1.7584299999999995	negative	nihnp	pluskal_nih_04P_A5_id
VJPARTQOILTISJ-JONDNUHGSA-N	VJPARTQOILTISJ	COc1c(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC(C)=O)cc2oc(=O)ccc2c1	COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)cc2oc(=O)ccc2c1	NCGC00384726-01![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(6-methoxy-2-oxochromen-7-yl)oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate	NCGC00384726-01![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(6-methoxy-2-oxochromen-7-yl)oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate;NCGC00384726-01	542.163556	-2.0504499999999943	both	nihnp	pluskal_nih_04P_A5_id
BMRSEYFENKXDIS-OTCYKTEZSA-N	BMRSEYFENKXDIS	O=C(C=Cc1ccc(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O	O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	2-Coumaroylquinic acid	2-Coumaroylquinic acid;trans-5-O-(4-coumaroyl)-D-quinic acid;1899-30-5;5-p-coumaroylquinic acid;5746-55-4;p-Coumaroyl quinic acid;o-Coumaroylquinic acid;CHEBI:15937;4C4BU5688G;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;p-Coumaroylquinic acid;trans-5-O-(4-Coumaroyl)-D-quinate;(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(((E)-3-(4-hydroxyphenyl)acryloyl)oxy)cyclohexanecarboxylic acid;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid;UNII-4C4BU5688G;Coumaroylquinic acid;5-P-COQA;3-O-p-Coumaroyl quinic acid;CHEMBL284243;SCHEMBL10307372;CHEBI:75500;5-O-p-trans-Coumaroylquinic acid;5-P-TRANS-COUMAROYLQUINIC ACID;5-P-COUMAROYLQUINIC ACID, (E)-;Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta))-;21600YP321;TRANS-P-COUMARIC ACID 5-O-D-QUINATE;Q27098307;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid;CINNAMIC ACID, P-HYDROXY-, 5-ESTER WITH 1,3,4,5-TETRAHYDROXYCYCLOHEXANECARBOXYLIC ACID, (E)-;CYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1S,3R,4R,5R)-;CYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (1S,3R,4R,5R)-;CYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-((3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (1S-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.(E)))-;Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta(E)))-;NCGC00384731-01	338.100168	-0.8686200000000006	missing	nihnp	pluskal_nih_04P_A5_id
BVHCIBPROINFPQ-UHFFFAOYSA-N	BVHCIBPROINFPQ	CC(=O)c1c(OC(=O)c2cc3c(cc2)OCO3)ccc(C(O)C(C)O)c1	CC(=O)c1c(OC(=O)c2cc3c(cc2)OCO3)ccc(C(O)C(C)O)c1	NCGC00384738-01![2-acetyl-4-(1,2-dihydroxypropyl)phenyl] 1,3-benzodioxole-5-carboxylate	NCGC00384738-01![2-acetyl-4-(1,2-dihydroxypropyl)phenyl] 1,3-benzodioxole-5-carboxylate;NCGC00384738-01	358.105253	0.69994	positive	nihnp	pluskal_nih_04P_A5_id
LAUJMTGOOIBBOB-UHFFFAOYSA-N	LAUJMTGOOIBBOB	COc1c(OC)cc2c(c1)OCC1Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)C21O	COc1c(OC)cc2c(c1)OCC1Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)C21O	9,11,12a-trihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one	9,11,12a-trihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one;NCGC00347590-02	428.147118	-0.0909900000000001	negative	nihnp	pluskal_nih_04P_A6_id
DQNIDSLDXGTEPL-UHFFFAOYSA-N	DQNIDSLDXGTEPL	CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1OC1Oc3c(ccc(O)c3)C1(O)C2=O	CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1OC1Oc3c(ccc(O)c3)C1(O)C2=O	Erysenegalensein J	Erysenegalensein J;164124-38-3;DTXSID701347355;NCGC00347619-02!;NCGC00347619-02	436.152203	1.44121	both	nihnp	pluskal_nih_04P_A6_id
JCJPVNDLAAXNEX-UHFFFAOYSA-N	JCJPVNDLAAXNEX	C=C(C)C1Cc2c(cc(O)c3c2OC2COc4cc(OC)c(OC)cc4C2(O)C3=O)O1	C=C(C)C1Cc2c(cc(O)c3c2OC2COc4cc(OC)c(OC)cc4C2(O)C3=O)O1	Villosinol	Villosinol;12a-Hydroxysumatrol;LMPK12060041;NCGC00347649-02	426.131468	-0.4256899999999998	positive	nihnp	pluskal_nih_04P_A6_id
MIRSLSRVCIOISZ-LALPHHSUSA-N	MIRSLSRVCIOISZ	C=C1C(=O)OC2CC(C)(CCCC(C)=O)C(=O)CC12	C=C1C(=O)O[C@@H]2C[C@@](C)(CCCC(C)=O)C(=O)C[C@H]12	89026-40-4	89026-40-4;SCHEMBL21807699;CHEBI:181193;DTXSID801125340;(3aR,6R,7aR)-Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5(3H,4H)-benzofurandione;(3aR,6R,7aR)-6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione;(3aR,6R,7aR)-6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzouran-2,5-dione;NCGC00384721-01!(3aR,6R,7aR)-6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione;NCGC00384721-01	264.136159	2.2127	missing	nihnp	pluskal_nih_04P_A6_id
FCYCVETXTGWXBR-CMUGPJGNSA-N	FCYCVETXTGWXBR	O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2ccc(C=CC(=O)c3c(O)cc(O)cc3)cc2)C(O)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	[(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	[(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;MCULE-7899134902;CHEBI:181799;NCGC00384733-01	564.163162	0.1287300000000001	both	nihnp	pluskal_nih_04P_A6_id
JGXZVDAPLSTBGZ-UHFFFAOYSA-N	JGXZVDAPLSTBGZ	CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3c2ccc(O)c3)c1O	CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3c2ccc(O)c3)c1O	137130-31-5	137130-31-5;1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one;YM-26567-1;1-[2,4,6-trihydroxy-3-[(2R,4R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one;YM 26567-1;DTXSID20929724;CHEBI:183847;(+)-trans-4-(3-Dodecanoyl-2,4,6-trihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)chroman;1-(3-(3,4-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-4-yl)-2,4,6-trihydroxyphenyl)-1-dodecanone;1-{2,4,6-Trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]phenyl}dodecan-1-one;1-Dodecanone, 1-(3-(3,4-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-4-yl)-2,4,6-trihydroxyphenyl)-;NCGC00384734-01	548.277404	4.980600000000011	both	nihnp	pluskal_nih_04P_A6_id
IFAIUWDLBBYPMZ-UHFFFAOYSA-N	IFAIUWDLBBYPMZ	C=CC(C)(C)c1c2ccc(=O)oc2c(OC)c2c1cco2	C=CC(C)(C)c1c2ccc(=O)oc2c(OC)c2c1cco2	Benahorin	Benahorin;34155-80-1;9-methoxy-4-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one;XG552ER50Z;7H-Furo(3,2-g)(1)benzopyran-7-one,4-(1,1-dimethyl-2-propen-1-yl)-9-methoxy;UNII-XG552ER50Z;SCHEMBL15756388;DTXSID50187759;4-(1,1-Dimethylallyl)-9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one;Q27293828;4-(1,1-Dimethyl-2-propenyl)-9-methoxy-7H-furo[3,2-g]chromen-7-one #;NCGC00384747-01!9-methoxy-4-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one;NCGC00384747-01	284.104859	3.5373300000000025	positive	nihnp	pluskal_nih_04P_A6_id
MLMDACHSXKCQIF-UHFFFAOYSA-N	MLMDACHSXKCQIF	COc1cc(C2c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)c(OC)c3CC(CO)C2CO)cc(OC)c1O	COc1cc(C2c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)c(OC)c3CC(CO)C2CO)cc(OC)c1O	NCGC00384749-01!2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	NCGC00384749-01!2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00384749-01	582.231241	-3.428289999999992	both	nihnp	pluskal_nih_04P_A6_id
ZFOBGKZKFOAYTR-ZYUHXDNHSA-N	ZFOBGKZKFOAYTR	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1	NCGC00347679-02!5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one	NCGC00347679-02!5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one;NCGC00347679-02	350.128487	3.520500000000003	positive	nihnp	pluskal_nih_04P_A7_id
RDTAGQKYPGLCBK-GOZZSVHWSA-N	RDTAGQKYPGLCBK	COc1ccc(-c2coc3c(ccc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)c3)c2=O)cc1	COc1ccc(-c2coc3c(ccc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1	Formononetin 7-O-glucoside-6''-O-malonate	Formononetin 7-O-glucoside-6''-O-malonate;CHEBI:80389;6'-Malonyl Ononin;CHEMBL3426808;DTXSID801259044;Formononetin 7-(6-O-malonylglucoside);Formononetin-7-O-beta-D-glucoside-6-O-malonate;Q27149411;7-hydroxy-4'-methoxyisoflavone 7-O-beta-(6'-O-malonylglucoside);3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside;3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid;NCGC00384716-01	516.126776	-0.1604699999999995	positive	nihnp	pluskal_nih_04P_A7_id
JRIBPWOXWIRQOQ-WZUFQYTHSA-N	JRIBPWOXWIRQOQ	CC=C(C)C(=O)OC(C)(C)C1Cc2c3oc(=O)ccc3ccc2O1	C/C=C(/C)C(=O)OC(C)(C)C1Cc2c3oc(=O)ccc3ccc2O1	JRIBPWOXWIRQOQ-WZUFQYTHSA-	JRIBPWOXWIRQOQ-WZUFQYTHSA-;NCGC00384735-01	328.131074	3.3388500000000016	missing	nihnp	pluskal_nih_04P_A7_id
BOCUVDNZFZFUED-UHFFFAOYSA-N	BOCUVDNZFZFUED	COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(C=O)c1	COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(C=O)c1	NCGC00384742-01!3-methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzaldehyde	NCGC00384742-01!3-methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzaldehyde;NCGC00384742-01	360.157288	1.12203	positive	nihnp	pluskal_nih_04P_A7_id
JMIHHZJRBXJKLS-UHFFFAOYSA-N	JMIHHZJRBXJKLS	C=CC(C)(C)c1cc2cc(CC(O)C(C)(C)O)c(OC)cc2oc1=O	C=CC(C)(C)c1cc2cc(CC(O)C(C)(C)O)c(OC)cc2oc1=O	Swietenocoumarin I	Swietenocoumarin I;76960-88-8;NCGC00384746-01!6-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one;NCGC00384746-01	346.178024	2.8391400000000013	positive	nihnp	pluskal_nih_04P_A7_id
LMUQMEDGLAEQEK-UHFFFAOYSA-N	LMUQMEDGLAEQEK	COC1(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c2C1=O	COC1(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c2C1=O	CHEMBL4752551	CHEMBL4752551;2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-2-methoxybenzofuran-3-one;2-(3,4-Dihydroxyphenyl)-4,6-dihydroxy-2-methoxybenzofuran-3(2H)-one;NCGC00384748-01	304.058303	-0.8379700000000001	negative	nihnp	pluskal_nih_04P_A7_id
JYXSWDCPHRTYGU-RVCYDTIBSA-N	JYXSWDCPHRTYGU	CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O	CHEMBL1929193	CHEMBL1929193;CHEBI:68882;kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside;4H-1-Benzopyran-4-one, 7-[(6-deoxy-|A-L-mannopyranosyl)oxy]-3-(|A-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-;4H-1-Benzopyran-4-one, 7-[(6-deoxy-;Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside;A-L-mannopyranosyl)oxy]-3-(;SCHEMBL9993267;DTXSID90946741;Kampferol 3-glucoside 7-rhamnoside;BDBM50359314;kaempferol 3-O-glucoside 7-O-rhamnoside;Q27137238;Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside;kaempferol-3-O-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside;4H-1-Benzopyran-4-one, 7-[(6-deoxy--L-mannopyranosyl)oxy]-3-(-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-;5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside;NCGC00384751-01	594.15847	-3.501989999999997	both	nihnp	pluskal_nih_04P_A7_id
KLDARLGFVGIIIL-UHFFFAOYSA-N	KLDARLGFVGIIIL	O=C1CC(c2ccc(O)cc2)Oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	O=C1CC(c2ccc(O)cc2)Oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	6,8-Di-C-glucopyranosylnaringenin	6,8-Di-C-glucopyranosylnaringenin;(2R)-6,8-Diglucopyranosyl-4',5,7-trihydroxyflavanone;CHEBI:191787;LMPK12140225;5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one;NCGC00384752-01!5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one;NCGC00384752-01	596.17412	-4.528779999999996	missing	nihnp	pluskal_nih_04P_A7_id
ODLCLZLDYDHRGT-GWFYQBBHSA-N	ODLCLZLDYDHRGT	CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4cocc4)OC(=O)C4OC423)C1(C)C	CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5cocc5)OC(=O)[C@H]5O[C@]543)[C@]21C	SPBio_000104	SPBio_000104;Spectrum_000658;SpecPlus_000139;Spectrum2_000262;Spectrum3_000046;Spectrum4_001328;Spectrum5_000175;BSPBio_001771;KBioGR_001795;KBioSS_001138;SPECTRUM100162;DivK1c_006235;SCHEMBL13455959;KBio1_001179;KBio2_001138;KBio2_003706;KBio2_006274;KBio3_000931;CCG-39822;SDCCGMLS-0066354.P001;NCGC00179019-01;NCGC00179019-03!;SR-05000002761;SR-05000002761-1;BRD-A13569698-001-03-7;NCGC00179019-03	586.277798	4.634190000000005	missing	nihnp	pluskal_nih_04P_A8_id
YRXIDKUVBPMNRA-UHFFFAOYSA-N	YRXIDKUVBPMNRA	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	2alpha,3beta,12alpha,21,24(R),25-Hexahydroxylanost-8-ene	2alpha,3beta,12alpha,21,24(R),25-Hexahydroxylanost-8-ene;4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol;NCGC00347557-02	508.376389	3.558700000000002	both	nihnp	pluskal_nih_04P_A8_id
JQBVDJFDZQVCGH-UHFFFAOYSA-N	JQBVDJFDZQVCGH	COc1c(C(OC(=O)C=C(C)C)C(O)C(C)(C)O)cc2ccc(=O)oc2c1	COc1c(C(OC(=O)C=C(C)C)C(O)C(C)(C)O)cc2ccc(=O)oc2c1	NCGC00380679-01![2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-methylbut-2-enoate	NCGC00380679-01![2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-methylbut-2-enoate;NCGC00380679-02	376.152203	2.43825	missing	nihnp	pluskal_nih_04P_A8_id
UEYWXBQABUNMMN-UHFFFAOYSA-N	UEYWXBQABUNMMN	O=C(OCC1(O)C(OC(=O)c2ccccc2)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	O=C(OCC1(O)C(OC(=O)c2ccccc2)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	NCGC00381275-02!(2,5-dibenzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl)methyl benzoate	NCGC00381275-02!(2,5-dibenzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl)methyl benzoate;NCGC00381275-02	488.147118	2.792270000000001	negative	nihnp	pluskal_nih_04P_A8_id
QUQPHWDTPGMPEX-LLHRBZKSSA-N	QUQPHWDTPGMPEX	COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1	COc1c(O)cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1	Hesperetin 7-O-rutinoside	Hesperetin 7-O-rutinoside;MEGxp0_000045;SCHEMBL4450832;ACon0_001137;AKOS032949547;5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one;NCGC00384722-01	610.18977	-3.578069999999995	both	nihnp	pluskal_nih_04P_A8_id
GVLISDGZEVBRHD-UHFFFAOYSA-N	GVLISDGZEVBRHD	CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1	CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1	Bacillomycin LC2	Bacillomycin LC2;171595-30-5;NCGC00384723-01!3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid;NCGC00384723-01	1034.528426	-4.1524200000000135	both	nihnp	pluskal_nih_04P_A8_id
PHKYZFGDNGACRM-UHFFFAOYSA-N	PHKYZFGDNGACRM	COc1c(OC)c(O)c2c3c1C(=O)Nc3cc1ccccc12	COc1c(OC)c(O)c2c3c1C(=O)Nc3cc1ccccc12	Piperolactam D	Piperolactam D;1-Hydroxy-2,3-dimethoxydibenz[cd,f]indol-4(5H)-one;CHEBI:174802;DTXSID901229282;116084-93-6;NCGC00384743-01!;1-Hydroxy-2,3-dimethoxydibenz[cd,f]indol-4(5H)-one, 9CI;10-Amino-2,3-dimethoxy-4-hydroxyphenanthrene-1-carboxylic acid lactam;15-hydroxy-13,14-dimethoxy-10-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one;15-hydroxy-13,14-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one;NCGC00384743-01	295.084458	0.6021099999999999	both	nihnp	pluskal_nih_04P_A8_id
FHIJMQWMMZEFBL-OPSYHMPNSA-N	FHIJMQWMMZEFBL	COc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O	COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	3',6-Disinapoylsucrose	3',6-Disinapoylsucrose;139891-98-8;(3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside;3,6'-Disinapoyl sucrose;XNG7ST1C16;CHEMBL3581233;3-SF-6-Sglu;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate;(Z/E)-3 inverted exclamation marka,6-Disinapoylsucrose;Disinapoyl sucrose;UNII-XNG7ST1C16;1,2-Disinapoyl diglucoside;3',6-Di-O-synapoylsucrose;3, 6 inverted exclamation marka-Disinapoyl Sucrose;(E)-3',6-Disinapoylsucrose;DTXSID401314173;HY-N1414;BDBM50456573;beta-D-(3-Sinapoyl)fructofuranosyl-alpha-D-(6-sinapoyl)glucopyranoside;3,6'-DISINAPOYLSUCROSE ESTER;MS-31331;CS-0016838;F17677;3',6-Disinapoylsucrose, >=90% (LC/MS-UV);.ALPHA.-D-GLUCOPYRANOSIDE, 3-O-((2E)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-FRUCTOFURANOSYL, 6-((2E)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOATE);.BETA.-D-(3-O-SINAPOYL)-FRUCTOFURANOSYL-(2->1)-.ALPHA.-D-(6-O-SINAPOYL)-GLUCOPYRANOSIDE;alpha-D-glucopyranoside, 3-O-(3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)-beta-D-fructofuranosyl, 6-(3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate), (1(E),6(E))-;NCGC00347374-02	754.232029	-4.305279999999988	positive	nihnp	pluskal_nih_04P_A9_id
YKYNYMQDXOWMDT-UHFFFAOYSA-N	YKYNYMQDXOWMDT	CC1(C)C=Cc2c(cc3occ(-c4c(O)cc(O)cc4)c(=O)c3c2O)O1	CC1(C)C=Cc2c(cc3occ(-c4c(O)cc(O)cc4)c(=O)c3c2O)O1	Parvisoflavone B	Parvisoflavone B;parvisoflavones-B;CHEMBL469632;LMPK12050310;NCGC00347527-02!7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one;NCGC00347527-02	352.094688	1.9481	missing	nihnp	pluskal_nih_04P_A9_id
OHOBPOYHROOXEI-KZIQXMFJSA-N	OHOBPOYHROOXEI	CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00384730-01	NCGC00384730-01	594.15847	-3.150889999999999	both	nihnp	pluskal_nih_04P_A9_id
VOKBRPPPSPIUIB-UHFFFAOYSA-N	VOKBRPPPSPIUIB	C=CCc1cc(C(C)C(=O)c2cc(OC)c(OC)cc2)c(O)c(OC)c1	C=CCc1cc(C(C)C(=O)c2cc(OC)c(OC)cc2)c(O)c(OC)c1	Carinatone	Carinatone;82843-81-0;1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one;NCGC00384737-01!1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one;NCGC00384737-01	356.162374	2.11913	positive	nihnp	pluskal_nih_04P_A9_id
GODZRCRSZUIPBM-RECXWPGBSA-N	GODZRCRSZUIPBM	COc1cc(O)c2c(=O)c(-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3)coc2c1	COc1cc(O)c2c(=O)c(-c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3)coc2c1	NCGC00384744-01!5-hydroxy-3-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one	NCGC00384744-01!5-hydroxy-3-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one;NCGC00384744-01	462.116212	-1.6996899999999993	both	nihnp	pluskal_nih_04P_A9_id
JSUKXSPCKOKNJD-RBLKWDMZSA-N	JSUKXSPCKOKNJD	O=C(OC1COC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(O[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1	Ginnalin C	Ginnalin C;SCHEMBL2727595;CHEMBL1933681;2-O-galloyl-1,5-anhydro-d-glucitol;NCGC00384761-01	316.079432	-3.000239999999999	negative	nihnp	pluskal_nih_04P_A9_id
SHPPXMGVUDNKLV-BSYKUCBOSA-N	SHPPXMGVUDNKLV	CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00384791-01!7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one	NCGC00384791-01!7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one;NCGC00384791-01	594.15847	-3.150889999999998	both	nihnp	pluskal_nih_04P_A9_id
JJOLHRYZQSDLSA-UHFFFAOYSA-N	JJOLHRYZQSDLSA	CC1(O)CC(=O)c2c3C(=O)c4c(C(=O)c3c(O)cc2C1)c(O)ccc4	CC1(O)CC(=O)c2c3C(=O)c4c(C(=O)c3c(O)cc2C1)c(O)ccc4	Rabelomycin	Rabelomycin;28399-50-0;3,6,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione;3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione;SCHEMBL974568;DTXSID901149385;LMPK08000001;3,4-Dihydro-3,6,8-trihydroxy-3-methylbenz[a]anthracene-1,7,12(2H)-trione;155748-62-2;NCGC00347521-02	338.079038	0.5000199999999999	both	nihnp	pluskal_nih_04P_A10_id
QNFBKOHHLAWWTC-UHFFFAOYSA-N	QNFBKOHHLAWWTC	COc1c(OC)c(O)c2oc(=O)ccc2c1	COc1c(OC)c(O)c2oc(=O)ccc2c1	Fraxidin	Fraxidin;525-21-3;2H-1-Benzopyran-2-one, 8-hydroxy-6,7-dimethoxy-;8-hydroxy-6,7-dimethoxychromen-2-one;CHEMBL2334351;CHEBI:81120;EINECS 208-370-7;8-Hydroxy-6,7-dimethoxycoumarin;8-Hydroxy-6,7-dimethoxy-2-benzopyrone;8-hydroxy-6,7-dimethoxy-2H-chromen-2-one;SCHEMBL3190311;DTXSID70200499;HY-N3907;BDBM50428430;MFCD00017492;AKOS000278008;MS-23240;DB-052136;CS-0024435;FT-0603449;C17479;8-Hydroxy-6,7-dimethoxy-2H-1-benzopyran-2-one;Q27155076;2-[(4S)-2,2-DIMETHYL-5-OXO-1,3-DIOXOLAN-4-YL]ACETICACID;NCGC00384767-01	222.052823	0.6000399999999999	positive	nihnp	pluskal_nih_04P_A10_id
QRYSMWVPJDAMGZ-NSCUHMNNSA-N	QRYSMWVPJDAMGZ	COCC=Cc1cc(O)c(O)cc1	COC/C=C/c1cc(O)c(O)cc1	NCGC00384774-01	NCGC00384774-01	180.078644	0.7778700000000001	missing	nihnp	pluskal_nih_04P_A10_id
ORLHWDAVUBPRKN-ZETCQYMHSA-N	ORLHWDAVUBPRKN	COc1cc(O)c2c(=O)oc(CC(C)O)cc2c1	COc1cc(O)c2c(=O)oc(C[C@H](C)O)cc2c1	Diaporthin	Diaporthin;10532-39-5;UNII-348G93MX9Z;348G93MX9Z;(S)-8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-1H-2-benzopyran-1-one;Isocoumarin, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (+)-;1H-2-Benzopyran-1-one, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (S)-;CHEMBL4163739;DTXSID60909444;8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one;Q27256349;8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-1H-2-benzopyran-1-one;8-HYDROXY-3-(2-HYDROXY-PROPYL)-6-METHOXY-ISOCHROMEN-1-ONE, (+)-;8-HYDROXY-3-(2-HYDROXY-PROPYL)-6-METHOXY-ISOCHROMEN-1-ONE, (S)-;NCGC00384779-01!8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one;6512-79-4;NCGC00384779-01	250.084124	0.9224399999999996	missing	nihnp	pluskal_nih_04P_A10_id
QUVRUINWOFZNJL-QNMVXEMISA-N	QUVRUINWOFZNJL	CCCCCCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C	CCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)C4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C	NCGC00384805-01!	NCGC00384805-01!;NCGC00384805-01	586.42334	6.99150000000001	missing	nihnp	pluskal_nih_04P_A10_id
WJMFXQBNYLYADA-UHFFFAOYSA-N	WJMFXQBNYLYADA	O=C(O)C1=Cc2cc(O)c(O)cc2C(c2cc(O)c(O)cc2)C1C(=O)O	O=C(O)C1=Cc2cc(O)c(O)cc2C(c2cc(O)c(O)cc2)C1C(=O)O	KS I	KS I;130752-21-5;Epiphyllic acid;1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid;2,3-Naphthalenedicarboxylic acid, 1-(3,4-dihydroxyphenyl)-1,2-dihydro-6,7-dihydroxy-;DTXSID10926888;2,3-Dicarboxy-6,7-dihydroxy-1-(3',4'-dihydroxy)phenyl-1,2-dihydronaphthalene;NCGC00384812-01	358.068867	-0.1904700000000002	negative	nihnp	pluskal_nih_04P_A10_id
XOLNJKHCNSNACU-QHHAFSJGSA-N	XOLNJKHCNSNACU	O=C(O)C=Cc1cc2c(cc1)OC(c1cc(O)c(O)cc1)C(C(=O)O)O2	O=C(O)/C=C/c1cc2c(cc1)OC(c1cc(O)c(O)cc1)C(C(=O)O)O2	2,3-Dihydro-2-(3,4-dihydroxyphenyl)-3-carboxy-1,4-benzodioxin-6-acrylic acid	2,3-Dihydro-2-(3,4-dihydroxyphenyl)-3-carboxy-1,4-benzodioxin-6-acrylic acid;NCGC00384813-01!6-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;NCGC00384813-01	358.068867	0.20224	negative	nihnp	pluskal_nih_04P_A10_id
LNZRIIIDRGIMHV-CBDOUEBYSA-N	LNZRIIIDRGIMHV	CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C3Cc4c(cc(-c5cnccc5)oc4=O)OC3(C)CCC12	CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)C3Cc4c(cc(-c5cnccc5)oc4=O)O[C@]3(C)CC[C@@H]12	NCGC00384828-01!	NCGC00384828-01!;NCGC00384828-01	509.241352	4.725550000000005	positive	nihnp	pluskal_nih_04P_A10_id
RNVUDWOQYYWXBJ-BWYUNELBSA-N	RNVUDWOQYYWXBJ	O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	kaempferol 3-O-beta-D-xyloside	kaempferol 3-O-beta-D-xyloside;Kaempferol 3-xylopyranoside;SCHEMBL8469677;CHEBI:76294;Kaempferol-3-O-alpha-L-arabinoside;kaempferol 3-O-beta-D-xylopyranoside;C20727;Q27145859;5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-xylopyranoside;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one;NCGC00384802-01	418.089997	-1.3635900000000003	both	nihnp	pluskal_nih_04P_A11_id
BQAWIDAQBDWCGH-AWNIVKPZSA-N	BQAWIDAQBDWCGH	CC(=CCc1c(O)cc(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C	C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C	NCGC00384803-01!2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde	NCGC00384803-01!2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde;NCGC00384803-01	388.224974	3.0109700000000013	negative	nihnp	pluskal_nih_04P_A11_id
LLENXGNWVNSBQG-VFTFQOQOSA-N	LLENXGNWVNSBQG	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1	1,2,6-Trigalloylglucose	1,2,6-Trigalloylglucose;1,2,6-Trigalloyl glucose;1,2,6-tris-O-galloyl-beta-D-glucose;1-O,2-O,6-O-Trigalloyl-beta-D-glucose;CHEMBL447974;1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose;CHEBI:27395;79886-49-0;1,2,6-Tri-O-galloylglucose;1,2,6-trikis-O-galloyl-beta-D-glucose;1,2,6-tri-O-gallose-beta-D-glucopyranose;C04360;beta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate);SCHEMBL2370653;DTXSID901000816;1,2,6-Tri-galloyl-beta-D-glucose;BDBM50250504;1,2,6-tri-o-galloyl-beta-d-glucopyranose;Q4545648;[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate;[4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate;NCGC00384822-01![(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00384822-01	636.096264	-4.602719999999995	both	nihnp	pluskal_nih_04P_A11_id
AKMKWHBDPUOPSK-UHFFFAOYSA-N	AKMKWHBDPUOPSK	CCCCCCCCCCC(C)C(O)C(C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)OC)C(C)O)C(C)C	CCCCCCCCCCC(C)C(O)C(C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)OC)C(C)O)C(C)C	NCGC00384824-01!methyl 3-hydroxy-2-[[3-hydroxy-2-[[2-[(3-hydroxy-2,4-dimethyltetradecanoyl)amino]-3-methylbutanoyl]amino]butanoyl]amino]propanoate	NCGC00384824-01!methyl 3-hydroxy-2-[[3-hydroxy-2-[[2-[(3-hydroxy-2,4-dimethyltetradecanoyl)amino]-3-methylbutanoyl]amino]butanoyl]amino]propanoate;NCGC00384824-01	573.398916	1.806800000000003	both	nihnp	pluskal_nih_04P_A11_id
NTMVXGVBFJZCFH-UHFFFAOYSA-N	NTMVXGVBFJZCFH	COc1c2oc3cccc(OC)c3c(=O)c2ccc1O	COc1c2oc3cccc(OC)c3c(=O)c2ccc1O	6-hydroxy-1,5-dimethoxy-xanthone	6-hydroxy-1,5-dimethoxy-xanthone;NCGC00384827-01!6-hydroxy-1,5-dimethoxyxanthen-9-one;NCGC00384827-01	272.068473	1.32482	positive	nihnp	pluskal_nih_04P_A11_id
BTCICADMSGBCKA-UHFFFAOYSA-N	BTCICADMSGBCKA	COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1	COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1	4',4'''Di-O-Methylisochamaejasmin	4',4'''Di-O-Methylisochamaejasmin;3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;NCGC00384830-01	570.152597	1.17348	negative	nihnp	pluskal_nih_04P_A11_id
AEDDIBAIWPIIBD-ZJKJAXBQSA-N	AEDDIBAIWPIIBD	O=c1c2cc(O)c(O)cc2oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=c1c2cc(O)c(O)cc2oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2	Mangiferin	Mangiferin;4773-96-0;Chinonin;Alpizarin;Hedysarid;Chinomin;Aphloiol;Alpizarine;Shamimin;1M84LD0UMD;CHEBI:6682;2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one;(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol;1,3,6,7-Tetrahydroxy-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one;9H-Xanthen-9-one, 2-.beta.-D-glucopyranosyl-1,3,6,7-tetrahydroxy-;Chedisaride;Euxanthogen;Hedysaride;Mannipherin;Chinoinin;Chinomine;1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;9H-Xanthen-9-one, 2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy- (9CI);UNII-1M84LD0UMD;cid_5358385;Mangiferol;NSC248870;NSC-248870;Mangiferin,(S);Xanthone-c-glucoside;MFCD00075656;NSC 248870;9H-Xanthen-9-one, 2-b-D-glucopyranosyl-1,3,6,7-tetrahydroxy-;9H-Xanthen-9-one, 2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-;MANGIFERIN [INCI];Mangiferin Mangifera indica;MANGIFERIN [USP-RS];MANGIFERIN [WHO-DD];SCHEMBL556844;Mangiferin, analytical standard;CHEMBL464825;BCBcMAP01_000240;DTXSID60197263;HY-N0290;BDBM50248691;s3808;STL564509;AKOS015896788;CCG-268909;CS-4663;SMP1_000290;AC-34484;AS-15337;M2886;Q-100508;Q1074417;c2-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone;Mangiferin, European Pharmacopoeia (EP) Reference Standard;1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one;NCGC00384833-01	422.084911	-2.5778	both	nihnp	pluskal_nih_04P_A11_id
RAKJVIPCCGXHHS-UHFFFAOYSA-N	RAKJVIPCCGXHHS	CC(C)=CCc1c2oc(=O)ccc2ccc1O	CC(C)=CCc1c2oc(=O)ccc2ccc1O	Osthenol	"Osthenol;484-14-0;Ostenol;7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one;7-hydroxy-8-prenylcoumarin;7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one;CHEMBL350475;2H-1-Benzopyran-2-one, 7-hydroxy-8-(3-methyl-2-butenyl)-;CHEBI:81485;7X6RF2708X;NSC-625328;7-hydroxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one;""7-Hydroxy-8-prenylcoumarin; NSC 625328"";UNII-7X6RF2708X;8-prenylumbelliferone;SCHEMBL51013;MEGxp0_000219;ACon1_000810;DTXSID80197508;BCP24741;HY-N2554;7-hydroxy--2H-1-benzopyran-2-one;BDBM50240868;MFCD03427690;NSC625328;AKOS025402390;AC-8807;8-(3-methylbut-2-en-1-yl)umbelliferone;MS-23307;NCI60_007807;7-HYDROXY-8-ISOPENT-2-ENYLCOUMARIN;7-hydroxy-8-(3-methyl-but-2-enyl)coumarin;CS-0022826;FT-0777401;C18080;7-Hydroxy-8-(3-methyl-but-2-enyl)-chromen-2-one;BRD-K53399718-001-01-8;COUMARIN, 7-HYDROXY-8-(3-METHYL-2-BUTENYL)-;Q27155413;7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI;NCGC00169337-02"	230.094294	2.961650000000002	negative	nihnp	pluskal_nih_04P_A12_id
LYGPBZVKGHHTIE-HUBYJIGHSA-N	LYGPBZVKGHHTIE	CC1OC(OC2C(c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)cc2O)[C@H](O)[C@H](O)[C@H]1O	Vitexin-2-O-rhamnoside	"Vitexin-2-O-rhamnoside;64820-99-1;Vitexin 2''-O-rhamnoside;2-O-Rhamnosylvitexin;Vitexin 2''-rhamnoside;Vitexin-2''-rhamnoside;2''-O-Rhamnosylvitexin;Vitexin-2''-O-rhamnoside;Rhamnosylvitexin;2''-Rhamnosylvitexin;UD7Y63I5X5;CHEBI:32298;vitexin 2''-O-alpha-L-rhamnoside;Apigenin-8-C-glucoside-2'-rhamnoside;""Vitexin-2""""-O-rhamnoside"";(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol;(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol;Vitexin-2'-O-rhamnoside;UNII-UD7Y63I5X5;vitexin-2 inverted exclamation marka-o-rhamnoside;""Vitexin 2""""-O-rhamnoside"";MEGxp0_001018;SCHEMBL1954688;CHEMBL1685070;ACon1_001257;DTXSID20215119;GLXC-13461;HY-N0534;2''-O-RHAMNOPYRANOSYLVITEXIN;MFCD29913069;s5460;AKOS015897136;CCG-270120;NCGC00169526-01;8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;AS-57695;Vitexin 2-O-rhamnoside, analytical standard;CS-0009067;vitexin-2invertedexclamationmarka-o-rhamnoside;BRD-K00786504-001-01-8;Q27114859;Vitexin 2-O-rhamnoside, primary pharmaceutical reference standard;8-((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;NCGC00169526-02"	578.163556	-2.40699	missing	nihnp	pluskal_nih_04P_A12_id
GWTUHAXUUFROTF-AVXJPILUSA-N	GWTUHAXUUFROTF	O=C(C=Cc1cc(O)c(O)cc1)OC1(C(=O)O)CC(O)C(O)C(O)C1	O=C(/C=C/c1cc(O)c(O)cc1)OC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1	1-Caffeoylquinic acid	1-Caffeoylquinic acid;1241-87-8;1-O-caffeoylquinic acid;trans-1-o-Caffeoylquinic acid;1-Cqa;928005-87-2;8WO78APH4R;NPLC-0528;(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-;Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate);Cyclohexanecarboxylic acid, 1-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-;1-Caffeoyl quinic acid;Quinic acid, 1-caffeoyl-;UNII-8WO78APH4R;Quinic acid, 1-caffeoyl-, E-;SCHEMBL18180785;ACon1_000282;1-O-(trans-caffeoyl)quinic acid;CHEBI:136555;DTXSID001308334;HY-N0460;AKOS025402172;AC-6023;NCGC00180712-01;MS-25508;CS-0008987;2848CBC5-0661-43ED-9EB3-3CDD3AB3BCCD;Q27271129;797FE6FE-1329-4C90-9B0E-B583676AD409;(1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid;CYCLOHEXANECARBOXYLIC ACID, 1-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-;Cyclohexanecarboxylic acid, 1-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-;CYCLOHEXANECARBOXYLIC ACID, 1-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-;NCGC00180712-02!(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid;NCGC00180712-02	354.095082	-1.6254300000000002	missing	nihnp	pluskal_nih_04P_A12_id
LJYPJWICCCIAKW-DHIUTWEWSA-N	LJYPJWICCCIAKW	CC(C)CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C	CC(C)CC(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(=O)CC(C)C	CHEMBL4441598	CHEMBL4441598;[(9R,10R)-8,8-dimethyl-9-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate;54676-87-8;Bis(3-methylbutanoic acid)[(9R,10R)-2-oxo-8,8-dimethyl-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran]-9,10-diyl ester;NCGC00384768-01![(9R,10R)-8,8-dimethyl-9-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate;NCGC00384768-01	430.199153	4.506650000000004	positive	nihnp	pluskal_nih_04P_A12_id
OFUTZNNUWRTXHO-RQGSMOOYSA-N	OFUTZNNUWRTXHO	C=C1C(OC(C)=O)C(OC(C)=O)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O	C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,3,3a,5,8,10,11,12,13,13a-Decahydro-1,2,3a,10,11,13-hexaacetoxy-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4,9(2H)-dione	(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,3,3a,5,8,10,11,12,13,13a-Decahydro-1,2,3a,10,11,13-hexaacetoxy-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4,9(2H)-dione;[(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,10,11-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate;CHEMBL3414610;CHEBI:181532;NCGC00384780-01	650.257456	2.283300000000001	positive	nihnp	pluskal_nih_04P_A12_id
FNJRUYGFVNGXTL-UHFFFAOYSA-N	FNJRUYGFVNGXTL	O=C1CC(c2cc(O)c(O)cc2)Oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=C1CC(c2cc(O)c(O)cc2)Oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	FT-0774494	FT-0774494;NCGC00384787-01!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one;NCGC00384787-01	450.116212	-2.74578	negative	nihnp	pluskal_nih_04P_A12_id
VOCJFEUCJDTXSA-UHFFFAOYSA-N	VOCJFEUCJDTXSA	CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO	CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO	5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid	5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid;CHEBI:181279;NCGC00384809-01	354.240624	2.5934000000000013	both	nihnp	pluskal_nih_04P_A12_id
JGUYJMIAKPTIAH-CPYUNXKESA-N	JGUYJMIAKPTIAH	CCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C4OC4(CO)C(O)C4(O)C(=O)C(C)=CC43)C1C2(C)C	CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)C4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C	CHEBI:181233	CHEBI:181233;NCGC00384810-01!;[(1R,2S,4R,5S,6S,11R,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate;NCGC00384810-01	562.350569	3.613100000000002	both	nihnp	pluskal_nih_04P_A12_id
WGLRJONCGNNMKL-VOTSOKGWSA-N	WGLRJONCGNNMKL	CC=Cc1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1	C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1	3-O-methylfunicone	3-O-methylfunicone;CHEMBL3593571;Methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate;Methylfunicone;SCHEMBL902950;MEGxm0_000103;ACon0_000934;ACon1_000360;DTXSID801045493;BDBM50104668;Q15410219;NCGC00169150-03	388.115818	2.01012	positive	nihnp	pluskal_nih_04P_C2_id
KWEIJKWXQKCOKC-UHFFFAOYSA-N	KWEIJKWXQKCOKC	CCC(C)CCC(O)C1CC(CO)OC1=O	CCC(C)CCC(O)C1CC(CO)OC1=O	ACon1_001840	ACon1_001840;CHEBI:181518;NCGC00180087-01;5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one;NCGC00180087-02!5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one;NCGC00180087-02	230.151809	1.0976	negative	nihnp	pluskal_nih_04P_C2_id
QPNFBUARICHXGG-QPJJXVBHSA-N	QPNFBUARICHXGG	C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)C12	C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12	1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid	1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid;NCGC00347746-02	520.158076	-0.8663199999999991	both	nihnp	pluskal_nih_04P_C2_id
OEWCQSJKSNWJTH-UHFFFAOYSA-N	OEWCQSJKSNWJTH	COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1	COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1	Dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate	Dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate;DTXSID10904207;CHEBI:183440;NCGC00380708-03;Dimethyl 2,4-bis(4-hydroxyphenyl)-1,3-cyclobutanedicarboxylate;1,3-DIMETHYL 2,4-BIS(4-HYDROXYPHENYL)CYCLOBUTANE-1,3-DICARBOXYLATE;2alpha,4beta-Bis(4-hydroxyphenyl)cyclobutane-1alpha,3beta-dicarboxylic acid dimethyl ester;NCGC00380708-01	356.125988	1.5229599999999996	missing	nihnp	pluskal_nih_04P_C2_id
AHGPVQKOFUZLOJ-UHFFFAOYSA-N	AHGPVQKOFUZLOJ	COc1c(O)ccc(CC(CO)C(O)(Cc2cc(OC)c(O)cc2)C(=O)O)c1	COc1c(O)ccc(CC(CO)C(O)(Cc2cc(OC)c(O)cc2)C(=O)O)c1	NCGC00380720-01	NCGC00380720-01	392.147118	-0.6346599999999998	missing	nihnp	pluskal_nih_04P_C2_id
DRHZNTAKNLCGTI-UHFFFAOYSA-N	DRHZNTAKNLCGTI	CC(C)CCCC(O)C1CC(CO)OC1=O	CC(C)CCCC(O)C1CC(CO)OC1=O	5-(hydroxymethyl)-3-(1-hydroxy-5-methylhexyl)oxolan-2-one	5-(hydroxymethyl)-3-(1-hydroxy-5-methylhexyl)oxolan-2-one;CHEBI:181728;NCGC00380834-01	230.151809	1.0976	negative	nihnp	pluskal_nih_04P_C2_id
CPJKKWDCUOOTEW-VUEDXXQZSA-N	CPJKKWDCUOOTEW	COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC)cc4)OCC23)c1	COc1c(O)ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)cc2)c1	Pinoresinol monomethyl ether	Pinoresinol monomethyl ether;MEGxp0_000528;ACon1_001697;NCGC00180234-01;BRD-K15077846-001-01-2;NCGC00180234-02!4-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;NCGC00180234-02	372.157288	1.5341399999999994	missing	nihnp	pluskal_nih_04P_C3_id
CIQDSZUZMUTHGY-FUFTYFEXSA-N	CIQDSZUZMUTHGY	O=C(OC1C(c2c(O)c(C(=O)c3ccc(O)cc3)c(O)cc2O)OC(CO)C(O)C1O)c1ccc(O)cc1	O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)c(C(=O)c2ccc(O)cc2)c(O)cc1O)c1ccc(O)cc1	3-[2-O-(4-Hydroxybenzoyl)-beta-D-glucopyranosyl]-2,4,4',6-tetrahydroxybenzophenone	3-[2-O-(4-Hydroxybenzoyl)-beta-D-glucopyranosyl]-2,4,4',6-tetrahydroxybenzophenone;[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 4-hydroxybenzoate;NCGC00380722-01	528.126776	-1.705690000000001	both	nihnp	pluskal_nih_04P_C3_id
NGMQJZCKXKTQID-CSKARUKUSA-N	NGMQJZCKXKTQID	CCCCCCCC1OC(=O)CCC(O)C=CC(O)C1O	CCCCCCCC1OC(=O)CCC(O)/C=C/C(O)C1O	(5e)-10-heptyl-3,4,5,8,9,10-hexahydro-5,8,9-trihydroxy-2h-oxecin-2-one	(5e)-10-heptyl-3,4,5,8,9,10-hexahydro-5,8,9-trihydroxy-2h-oxecin-2-one;(5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one;MEGxm0_000014;ACon0_000695;ACon1_002197;CHEBI:181691;NCGC00380745-01	300.193674	1.6913999999999996	missing	nihnp	pluskal_nih_04P_C3_id
CPCRJSQNWHCGOP-GJRJVGSCSA-N	CPCRJSQNWHCGOP	CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O	CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O	MEGxm0_000492	MEGxm0_000492;ACon0_000662;NCGC00380841-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid;NCGC00380841-01	705.393556	3.5934000000000026	both	nihnp	pluskal_nih_04P_C3_id
ONDWGDNAFRAXCN-VUEDXXQZSA-N	ONDWGDNAFRAXCN	COc1cc(C2OCC3C(c4cc5c(cc4)OCO5)OCC23)cc(OC)c1OC	COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc3c(cc2)OCO3)cc(OC)c1OC	(+)-Aschantin	(+)-Aschantin;Aschantin;13060-15-6;5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole;Ashantin;1,3-Benzodioxole, 5-[tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4S,6aR)-;MEGxp0_000713;SCHEMBL17969446;ACon1_000607;DTXSID00156632;NCGC00168917-01;1,3-Benzodioxole, 5-(tetrahydro-4-(3,4,5-(trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl))-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-;5-(Tetrahydro-4-(3,4,5-(trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl))-1,3-benzodioxole (1S-(1alpha,3aalpha,4alpha,6aalpha))-;C17845;BRD-K09922030-001-01-3;NCGC00168917-02	400.152203	1.09483	missing	nihnp	pluskal_nih_04P_C4_id
BZYKNVLTMWYEFA-ZJKJAXBQSA-N	BZYKNVLTMWYEFA	O=C(c1ccc(O)cc1)c1c(O)cc(O)c(C2OC(CO)C(O)C(O)C2O)c1O	O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	Iriflophenone 3-C-glucoside	Iriflophenone 3-C-glucoside;104669-02-5;Iriflophenone-3-C-beta-flucoside;Iriflophenone 3-C-beta-D-glucopyranoside;Iriflophenone 3-C-b-D-glucopyranoside;(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone;Iriflophenone 3-C-beta-D-glucoside;(1s)-1,5-anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-d-glucitol;MEGxp0_001276;CHEMBL3358632;ACon1_001328;DTXSID00904231;HY-N4008;MFCD20260926;Iriflophenone 3-C--D-glucopyranoside;NCGC00180623-01;MS-27007;CS-0024421;BRD-K02278754-001-01-1;Iriflophenone 3-C-beta-D-glucopyranoside, analytical standard;Iriflophenone 3-C-b-D-glucopyranosideIriflophenone 3-C-b-D-glucopyranoside;NCGC00180623-02	408.105647	-2.758870000000001	both	nihnp	pluskal_nih_04P_C4_id
WTFIFQXTQCYJKU-JWVODRKRSA-N	WTFIFQXTQCYJKU	CC=CC=CC1Cc2c(O1)c(O)cc(O)c2	C/C=C/C=C/[C@H]1Cc2c(O1)c(O)cc(O)c2	Asperfuran	Asperfuran;MLS000876949;SMR000440665;(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol;5,7-Benzofurandiol, 2,3-dihydro-2-(1E,3E)-1,3-pentadien-1-yl-, (2R)-;(?)-Arthrographol;MEGxm0_000105;CHEMBL1609690;ACon0_000041;ACon1_000280;BDBM51291;CHEBI:181022;cid_11969970;HY-N8512;MFCD08274558;NSC645021;NSC-645021;NCGC00180715-01;CS-0145396;(2R)-2-[(1E,3E)-penta-1,3-dienyl]coumaran-5,7-diol;(R-(E,E))-2,3-Dihydro-2-(1,3-pentadienyl)-5,7-benzofurandiol;(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzouran-5,7-diol;(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydrobenzofuran-5,7-diol;NCGC00180715-02!(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol;NCGC00180715-02	218.094294	1.09166	missing	nihnp	pluskal_nih_04P_C4_id
NFMZRMNYRASNPY-UHFFFAOYSA-N	NFMZRMNYRASNPY	CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O	CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O	[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;NCGC00347560-02	1085.577059	-0.6132999999999889	both	nihnp	pluskal_nih_04P_C4_id
MLSVKXQHUTYXHD-VIZOYTHASA-N	MLSVKXQHUTYXHD	CC(C)=CCCC(C)=CCc1c(O)c(C(=O)c2c(C=O)cc(C(=O)O)cc2O)c(O)cc1	CC(C)=CCC/C(C)=C/Cc1c(O)c(C(=O)c2c(C=O)cc(C(=O)O)cc2O)c(O)cc1	NP-013296	NP-013296;4-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid;NCGC00347795-02	438.167853	3.1195200000000023	negative	nihnp	pluskal_nih_04P_C4_id
PEERGVFNQUXNQA-UHFFFAOYSA-N	PEERGVFNQUXNQA	CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1	CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1	3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid	3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid;CHEBI:182326;NCGC00380738-02;NCGC00380738-01	498.173726	-1.4189399999999992	both	nihnp	pluskal_nih_04P_C4_id
YLIUZRWENFNXMA-UHFFFAOYSA-N	YLIUZRWENFNXMA	CC(=O)c1c(O)c(CC2=C(O)C(C)OC2=O)c(O)c(C)c1	CC(=O)c1c(O)c(CC2=C(O)C(C)OC2=O)c(O)c(C)c1	4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one	4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one;CHEBI:191024;4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-uran-5-one;NCGC00380743-01	292.094688	0.8197699999999999	negative	nihnp	pluskal_nih_04P_C4_id
BKPFUQLDJWNCIK-UHFFFAOYSA-N	BKPFUQLDJWNCIK	COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1	COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1	NCGC00380843-01!5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one	NCGC00380843-01!5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one;NCGC00380843-01	558.152597	0.3876699999999999	both	nihnp	pluskal_nih_04P_C4_id
DFMAXQKDIGCMTL-UHFFFAOYSA-N	DFMAXQKDIGCMTL	COc1c2ccoc2c(OC)c2c1ccc(=O)o2	COc1c2ccoc2c(OC)c2c1ccc(=O)o2	Isopimpinellin	"Isopimpinellin;482-27-9;5,8-Dimethoxypsoralen;5,8-Dimethoxypsoralene;4,9-dimethoxyfuro[3,2-g]chromen-7-one;4,9-dimethoxypsoralen;4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one;4,9-Dimethoxy-furo[3,2-g]chromen-7-one;7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-;5,8-Dimethoxy-6,7-furanocoumarin;NSC401288;4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one;CHEBI:28853;20GCF755G6;4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one;NSC-217988;NSC-401288;7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy-;7H-Furo[3, 4,9-dimethoxy-;MFCD00017407;CCRIS 4347;NSC 217988;NSC 401288;Dimethylpsoralen;UNII-20GCF755G6;ISO-PIMPINELLIN;Spectrum_000624;SpecPlus_000154;5, 8-Dimethoxypsoralene;Spectrum2_000308;Spectrum3_001232;Spectrum4_001442;Spectrum5_000023;8-METHOXYBERGAPTEN;5-METHOXYXANTHOTOXIN;Oprea1_132007;Oprea1_593894;BSPBio_002704;KBioGR_001923;KBioSS_001104;SPECTRUM300012;MLS000876836;DivK1c_006250;SCHEMBL498907;SPBio_000276;CHEMBL140796;MEGxp0_000706;ACon1_002361;DFMAXQKDIGCMTL-UHFFFAOYSA-;HSDB 8477;KBio1_001194;KBio2_001104;KBio2_003672;KBio2_006240;KBio3_002204;DTXSID30197457;7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI);GLXC-14378;HMS2270M12;Isopimpinellin, analytical standard;HY-N0769;BDBM50361386;CCG-38585;NSC217988;s9291;STK368476;AKOS000278000;Isopimpinellin (4,9-Dimethoxypsoralen);SDCCGMLS-0066520.P001;NCGC00095569-01;NCGC00095569-02;NCGC00095569-03;AC-34959;BS-16832;NCI60_003765;SMR000440593;4,9-Dimethoxy-7-oxofuro[3,2-g]chromene;4,9-Dimethoxyfuro[3,2-g]benzopyran-7-one;DB-051533;CS-0009794;FT-0603412;I0861;5,9-dimethoxy-2H-furo[3,2-g]chromen-2-one;C02162;4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one #;Isopimpinellin - Angelica archangelica (angelica);SR-01000778471;Q-100529;Q6086206;SR-01000778471-2;BRD-K72253829-001-02-8;BRD-K72253829-001-03-6;BRD-K72253829-001-07-7;4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI;""5,8-Dimethoxypsoralen; 4,9-dimethoxyfuro[3,2-g]chromen-7-one"";NCGC00095569-05"	246.052823	1.6746299999999998	positive	nihnp	pluskal_nih_04P_C5_id
JOIDTHZGWZZGMU-FAOXUISGSA-N	JOIDTHZGWZZGMU	COc1c(O)ccc(C=CCOC2OC(CO)C(O)C(O)C2O)c1	COc1c(O)ccc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	(E)-Isoconiferin	(E)-Isoconiferin;113349-27-2;(2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;Citruin D;3-Methoxy-4-hydroxycinnamyl beta-D-glucopyranoside;MEGxp0_000296;CHEMBL3581237;ACon1_000058;HY-N10395;NCGC00168834-01;CS-0527352;E88917;BRD-K30620592-001-01-6;NCGC00168834-02	342.131468	-1.7490299999999992	missing	nihnp	pluskal_nih_04P_C5_id
VJWYQRXPCZNDKS-UHFFFAOYSA-N	VJWYQRXPCZNDKS	CC(=O)OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O	CC(=O)OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O	[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate	[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate;MEGxp0_000987;ACon1_000940;CHEBI:182615;NCGC00169209-01;NCGC00169209-03	710.424127	2.1603	both	nihnp	pluskal_nih_04P_C5_id
QFZISQBFEIXWDM-UTLPMFLDSA-N	QFZISQBFEIXWDM	CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)O	CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O	1233B	1233B;34668-61-6;12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-2,4-tetradecadienedioic acid;(2E,4E)-12-HYDROXY-13-(HYDROXYMETHYL)-3,5,7-TRIMETHYLTETRADECA-2,4-DIENEDIOIC ACID;MEGxm0_000341;SCHEMBL10485599;ACon0_000505;ACon1_002458;CHEBI:182442;34668-58-1;NCGC00169827-01;HY-125706;CS-0093380;BRD-A01133500-001-01-8;NCGC00169827-03	342.204239	2.604200000000001	both	nihnp	pluskal_nih_04P_C5_id
TXCAFRVNHJUDMI-AOHWRSHGSA-N	TXCAFRVNHJUDMI	COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C3OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1	MEGxp0_001012	MEGxp0_001012;ACon1_002257;NCGC00170012-01;BRD-K01567270-001-01-3;5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one;NCGC00170012-03	578.163556	-2.208789999999997	both	nihnp	pluskal_nih_04P_C5_id
LBZXZXIGWNHGTB-UHFFFAOYSA-N	LBZXZXIGWNHGTB	CC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C	CC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C	[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate	[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate;CHEBI:181482;NCGC00380846-01	284.162374	1.078799999999999	missing	nihnp	pluskal_nih_04P_C5_id
UMKWAHOXPWRVRW-MRXNPFEDSA-N	UMKWAHOXPWRVRW	COC1=C(Cl)C(C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O	COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O	CHEMBL3973505	CHEMBL3973505;NCGC00380847-01!(1R)-2-chloro-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione;NCGC00380847-01	352.03498	1.4450299999999998	both	nihnp	pluskal_nih_04P_C5_id
MERWGCAXAUTKAC-JOGZPFRESA-N	MERWGCAXAUTKAC	C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	207853-93-8	207853-93-8;NCGC00380848-01	1052.540339	-2.2953999999999826	both	nihnp	pluskal_nih_04P_C5_id
YDHSGSSEZHFAJJ-YRJFMNGISA-N	YDHSGSSEZHFAJJ	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C1=COC(OC3OC(CO)C(O)C(O)C3O)C3C1CC(OC(C)=O)C3C)C2C	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4[C@@H](C)[C@@H](OC(C)=O)C[C@H]34)C[C@H]12	MEGxp0_000136	MEGxp0_000136;ACon0_000908;ACon1_002235;NCGC00179693-01;BRD-K25306201-001-01-2;[(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;NCGC00179693-03	790.289544	-3.339299999999985	both	nihnp	pluskal_nih_04P_C6_id
CISFAPDYRQPRCZ-UHFFFAOYSA-N	CISFAPDYRQPRCZ	CC1=CC(CC2(C)OC2COc2c3oc(=O)ccc3cc3c2occ3)OC1=O	CC1=CC(CC2(C)OC2COc2c3oc(=O)ccc3cc3c2occ3)OC1=O	2',3'-Epoxyindicolactone	2',3'-Epoxyindicolactone;312619-44-6;MEGxp0_000292;ACon1_000181;DTXSID101346242;NCGC00180806-01;BRD-A88888380-001-01-8;9-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one;NCGC00180806-02	382.105253	2.917940000000001	positive	nihnp	pluskal_nih_04P_C6_id
QDWGYCCSJIYJAE-WWFRPTEMSA-N	QDWGYCCSJIYJAE	COc1c(OC2OCC(O)C(O)C2O)ccc(C2Oc3c(cc(CCCO)cc3O)C2CO)c1	COc1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc(C2Oc3c(cc(CCCO)cc3O)C2CO)c1	(2S,3R,4S,5R)-2-[4-[7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol	(2S,3R,4S,5R)-2-[4-[7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol;2-Methoxy-4-[2,3-dihydro-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-hydroxybenzofuran-2-yl]phenyl beta-D-xylopyranoside;NCGC00347605-02	478.183897	-1.660669999999998	positive	nihnp	pluskal_nih_04P_C6_id
KKIVMGDDVLIFLL-UHFFFAOYSA-N	KKIVMGDDVLIFLL	CC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1	CC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1	NCGC00380731-01!3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyldodecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide	NCGC00380731-01!3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyldodecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide;NCGC00380731-01	1070.576045	-3.35312000000002	both	nihnp	pluskal_nih_04P_C6_id
KQBCIGPPRFLKLS-VVHPDZBTSA-N	KQBCIGPPRFLKLS	CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C	CHEBI:183770	CHEBI:183770;(2beta,3beta,9epsilon,17epsilon,22R)-2,3,14,20,22-Pentahydroxyergost-7-en-6-one;(2S,3R,10R,13R,14S)-17-[(2R,3R,5S)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00380758-01!(2S,3R,10R,13R,14S)-17-[(2R,3R,5S)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00380758-01	478.329439	2.985100000000001	both	nihnp	pluskal_nih_04P_C6_id
ZGHAVKULRAPSKM-UHFFFAOYSA-N	ZGHAVKULRAPSKM	C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O	C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O	Gibberellin A54	Gibberellin A54;CHEBI:175418;NCGC00380821-02;NCGC00380821-01!;12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid;NCGC00380821-01	348.157288	1.107	negative	nihnp	pluskal_nih_04P_C6_id
KZPINWADEGOBQG-YVMONPNESA-N	KZPINWADEGOBQG	CC=C(C)c1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)c(Cl)c(O)c1	C/C=C(/C)c1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)c(Cl)c(O)c1	2-Chlorounguinol	2-Chlorounguinol;Unguinol, 2-chloro-;2-Chloro-3,8-dihydroxy-1,9-dimethyl-6-(1-methyl-1-propenyl)-11H-dibenzo[b,e][1,4]dioxepin-11-one;8-chloro-3,9-dihydroxy-4,7-dimethyl-1-[(Z)-1-methylprop-1-enyl]benzo[b][1,4]benzodioxepin-6-one;NCGC00380822-01!1-[(Z)-but-2-en-2-yl]-8-chloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one;NCGC00380822-01	360.076451	2.585250000000001	negative	nihnp	pluskal_nih_04P_C6_id
GJBRADPPUCQNGC-PQURZFQKSA-N	GJBRADPPUCQNGC	CC1OC(Oc2ccc(-c3coc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O	MEGxm0_000127	MEGxm0_000127;CHEMBL4104874;ACon0_000217;ACon1_001723;Genistein 4',7-di-alpha-L-rhamnoside;NCGC00180205-01;BRD-K36886355-001-01-4;NCGC00180205-02!5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one;NCGC00180205-02	562.168641	-1.71758	both	nihnp	pluskal_nih_04P_C7_id
GFMGOVRWOOAPMN-UHFFFAOYSA-N	GFMGOVRWOOAPMN	CCCCCC(=O)OC1C=C2COC(O)C2(O)C2(C)C(O)CCC(C)(C)C12	CCCCCC(=O)OC1C=C2COC(O)C2(O)C2(C)C(O)CCC(C)(C)C12	(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate	(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate;CHEBI:181602;(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzouran-5-yl) hexanoate;NCGC00347585-02	382.235539	2.3016000000000005	negative	nihnp	pluskal_nih_04P_C7_id
IOJCAEBIAPRCCI-FJMCMGCSSA-N	IOJCAEBIAPRCCI	O=c1c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2oc2c(O)ccc(O)c12	O=c1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc2c(O)ccc(O)c12	CHEBI:183359	CHEBI:183359;1,5,8-Trihydroxy-9-oxo-9H-xanthen-3-yl beta-D-glucopyranoside;1,5,8-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one;NCGC00380766-01!1,5,8-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one;NCGC00380766-01	422.084911	-2.56489	both	nihnp	pluskal_nih_04P_C7_id
KKYNVNUZEODDKF-UHFFFAOYSA-N	KKYNVNUZEODDKF	C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)cc1	C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)cc1	NCGC00380767-01!1,2,3-trimethoxy-5-[2-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzene	NCGC00380767-01!1,2,3-trimethoxy-5-[2-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzene;NCGC00380767-01	372.193674	2.03803	positive	nihnp	pluskal_nih_04P_C7_id
CQNJIFNYKDBSHW-UHFFFAOYSA-N	CQNJIFNYKDBSHW	CC(O)CCCCCCCCCCCCCCc1cc(O)cc(O)c1	CC(O)CCCCCCCCCCCCCCc1cc(O)cc(O)c1	NCGC00380851-01	NCGC00380851-01	350.282095	5.112870000000006	missing	nihnp	pluskal_nih_04P_C7_id
SWJLTKXURNHVHE-NJHPPEEMSA-N	SWJLTKXURNHVHE	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1	MLS000876804	MLS000876804;SMR000440572;[5-chloranyl-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] ethanoate;[5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate;MEGxm0_000196;CHEMBL1471595;ACon0_000626;ACon1_000624;BDBM51741;CHEBI:182322;cid_12315418;HMS2269N11;REGID_for_CID_12315418;BS-1405;NCGC00168901-01;NCGC00168901-04;BRD-A71402194-001-01-3;acetic acid [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-6,8-diketo-7-methyl-isochromen-7-yl] ester;acetic acid [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2-benzopyran-7-yl] ester;NCGC00168901-03![5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate;NCGC00168901-03	390.123402	4.2995000000000045	missing	nihnp	pluskal_nih_04P_C8_id
BRELKNNWUMEGDN-VOTSOKGWSA-N	BRELKNNWUMEGDN	CCC(C)C(O)C(C)(O)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1	CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1	ACon1_000873	ACon1_000873;CHEBI:182875;NCGC00169275-01;BRD-A74957373-001-01-6;5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one;NCGC00169275-02!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one;NCGC00169275-02	384.133966	1.6860999999999997	negative	nihnp	pluskal_nih_04P_C8_id
SPWSUFUPTSJWNG-LIMLNZRCSA-N	SPWSUFUPTSJWNG	C=CC(C)(C)C12CC3C(=O)NC(=Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12	C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C\c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12	Roquefortine C	Roquefortine C;Roquefortine;58735-64-1;Isoroquefortine;2H-Pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4(3H,5aH)-dione, 10b-(1,1-dimethyl-2-propenyl)-6,10b,11,11a-tetrahydro-3-(1H-imidazol-4-ylmethylene)-;MEGxm0_000265;ACon1_001566;BRD-K17484686-001-01-1;Q63399765;68628-81-9;NCGC00180375-03	389.185175	1.89307	positive	nihnp	pluskal_nih_04P_C8_id
NHKCCADZVLTPPO-UHFFFAOYSA-N	NHKCCADZVLTPPO	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1	Nocardamine	"Nocardamine;desferrioxamine E;Nocardamin;26605-16-3;Deferrioxamine E;1,12,23-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone;1,12,23-trihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone;1,6,12,17,23,28-Hexaazacyclotritriacontane-2,5,13,16,24,27-hexone, 1,12,23-trihydroxy-;MLS000876815;CHEBI:50437;SMR000440583;Q645668975;1,12,23-Trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexaone;UNII-Q645668975;PROFERRIOXAMINE E;NOCARDAMIN [MI];DEFERRIFERRIOXAMINE E;MLS003559977;Nocardamine (Deferrioxamine E);CHEMBL505734;cid_161532;MEGxm0_000122;SCHEMBL3725976;ACon0_001491;ACon1_001281;BDBM47827;DTXSID00181161;HMS2268B17;HB3998;BS-1596;NCGC00180673-01;HY-124452;J-016496;Q27122069;""Nocardamine; Norcardamin; Deferrioxamine E; Desferri-ferrioxamin-E; Proferrioxamine-E"";1,12,23-trihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-triquinone;1,12,23-tris(oxidanyl)-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone;NCGC00180673-03"	600.348277	0.8535000000000053	both	nihnp	pluskal_nih_04P_C8_id
ZFNNQABPCOZKJQ-UHFFFAOYSA-N	ZFNNQABPCOZKJQ	COCC(O)C(O)C(O)C(O)NC(=O)NCCC(=O)O	COCC(O)C(O)C(O)C(O)NC(=O)NCCC(=O)O	NCGC00380779-01	NCGC00380779-01	296.121966	-3.192199999999996	missing	nihnp	pluskal_nih_04P_C8_id
YNDFKLFQXINGHN-UHFFFAOYSA-N	YNDFKLFQXINGHN	COc1c2oc3c(c(OC)ccc3)c(=O)c2c(O)c2c1OC1(C)CCCC2O1	COc1c2oc3c(c(OC)ccc3)c(=O)c2c(O)c2c1OC1(C)CCCC2O1	NCGC00380788-01!	NCGC00380788-01!;NCGC00380788-01	384.120903	2.1579	positive	nihnp	pluskal_nih_04P_C8_id
KPFFMALTIRFAHW-UHFFFAOYSA-N	KPFFMALTIRFAHW	COc1c(O)ccc(CCc2cc(O)cc(O)c2)c1	COc1c(O)ccc(CCc2cc(O)cc(O)c2)c1	tristin	tristin;139101-67-0;5-[2-(4-HYDROXY-3-METHOXYPHENYL)ETHYL]BENZENE-1,3-DIOL;5-(4-Hydroxy-3-methoxyphenethyl)benzene-1,3-diol;1,3-Benzenediol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-;Tristin (1);CHEMBL471504;SCHEMBL18563073;BDBM246485;GLXC-16515;HY-N1117;AKOS032948854;3,4',5-trihydroxy-3'-methoxy bibenzyl;CS-0016405;NCGC00380857-01!5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol;NCGC00380857-01	260.104859	0.6381399999999999	missing	nihnp	pluskal_nih_04P_C8_id
JHRQMZPLCYCFPI-UHFFFAOYSA-N	JHRQMZPLCYCFPI	O=C(O)CCCCCCCCCCCCCCCCO	O=C(O)CCCCCCCCCCCCCCCCO	17-hydroxyheptadecanoic acid	17-hydroxyheptadecanoic acid;13099-34-8;17-hydroxy-heptadecanoic acid;17-hydroxymargaric acid;omega-hydroxyheptadecanoic acid;17-Hydroxy heptadecanoic acid;omega-hydroxymargaric acid;SCHEMBL506393;MEGxp0_000326;CHEBI:79177;DTXSID60401791;omega-Hydroxy C17:0 fatty acid;17-HYDROXYHEPTADECANOICACID;LMFA01050053;AKOS003238396;BS-51053;E84001;Q27148242;NCGC00380858-01	286.250795	4.914800000000006	missing	nihnp	pluskal_nih_04P_C8_id
RNKMOGIPOMVCHO-SJMVAQJGSA-N	RNKMOGIPOMVCHO	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1	18483-17-5	18483-17-5;1,3,6-tri-O-galloyl-beta-D-glucose;1,3,6-Tri-O-galloyl-b-D-glucose;1,3,6-tri-o-galloylglucose;1,3,6-Tri-O-galloyl-b-D-glucopyranose;UNII-O8718334XJ;O8718334XJ;beta-D-Glucopyranose 1,3,6-trigallate;1,3,6-tri-o-galloyl-beta-d-glucopyranose;Glucopyranose, 1,3,6-trigallate, beta-D-;beta-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate);CHEBI:24182;NSC 69861;Gallotannins;.beta.-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate);NSC-69861;1,3,6-Tri-O-galloyl glucose;.Tannin;1,3,6-Tri-O-galloyl-D-glucose;Tannic acid (Corilagin);1,3,6-Trigalloyl glucose;CHEMBL389895;MEGxp0_001387;SCHEMBL1004538;DTXSID3041667;ACon1_002062;1,3,6-Tri-O-galloyl--D-glucose;HY-N6006;NCGC00179867-01;NCGC00179867-02;1,3,6-Tri-O-galloyl- beta -D-glucose;AC-20241;MS-30889;.beta.-D-Glucopyranose 1,3,6-trigallate;J303.464J;CS-0032136;Glucopyranose, 1,3,6-trigallate, .beta.-D-;C17458;E87143;1,3,6-Trigalloylglucose, >=95% (LC/MS-ELSD);W-201661;1,3,6-TRI-O-GALLOYL-.BETA.-D-GLUCOPYRANOSE;Q13423012;1,3,6-Tri-O-galloyl-beta-D-glucose, analytical standard;1,3,6-tris(3,4,5-trihydroxybenzoate)beta-D-glucopyranose;beta-D-Glucopyranose-1,3,6-tris(3,4,5-trihydroxybenzoate;(2S,3R,4S,5R,6R)-3,5-Dihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2,4-diyl bis(3,4,5-trihydroxybenzoate);[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate	636.096264	-4.602719999999994	both	nihnp	pluskal_nih_04P_C9_id
BLHLKJLSYHEOGY-UHFFFAOYSA-N	BLHLKJLSYHEOGY	CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1	CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1	5-henicosylbenzene-1,3-diol	5-henicosylbenzene-1,3-diol;70110-59-7;5-HENEICOSYLRESORCINOL;5-N-Heneicosylresorcinol;5-Heneicosyl-1,3-benzenediol;1,3-Benzenediol, 5-heneicosyl-;5-Henicosylresorcinol;5-heneicosylbenzene-1,3-diol;SCHEMBL2181450;CHEMBL1795554;DTXSID50220397;CHEBI:166655;LMPK15030005;5-Heneicosylresorcinol, analytical standard;HY-113430;NCGC00380782-01	404.365431	8.092570000000006	negative	nihnp	pluskal_nih_04P_C9_id
WJJZONGQYQZLAI-UHFFFAOYSA-N	WJJZONGQYQZLAI	COc1c2oc3c(c(OC)c(OS(=O)(=O)O)cc3)c(=O)c2c(O)c2c1OC1(C)CCCC2O1	COc1c2oc3c(c(OC)c(OS(=O)(=O)O)cc3)c(=O)c2c(O)c2c1OC1(C)CCCC2O1	NCGC00380789-01	NCGC00380789-01	480.072632	0.8770899999999999	both	nihnp	pluskal_nih_04P_C9_id
WRXVPTMENPZUIZ-AAHJCKKMSA-N	WRXVPTMENPZUIZ	CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00380802-01!3-[4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	NCGC00380802-01!3-[4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;NCGC00380802-01	740.216379	-4.299089999999995	both	nihnp	pluskal_nih_04P_C9_id
KJAVJETZYFENNG-ZDUSSCGKSA-N	KJAVJETZYFENNG	COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)CC3N(C)CC2	COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)C[C@@H]3N(C)CC2	CHEBI:182457	CHEBI:182457;(6As)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol;NCGC00380809-01!(6aS)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10-ol;NCGC00380809-01	341.162708	0.7763099999999996	positive	nihnp	pluskal_nih_04P_C9_id
XOEFANNJIKAWGX-BTBZVGSOSA-N	XOEFANNJIKAWGX	CCCCCCC(O)C1C2=C(CC(C(O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)C1O)C(O)OC2=O	CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O	MEGxm0_000051	MEGxm0_000051;ACon0_000680;NCGC00380861-01!;NCGC00380861-01	520.194462	0.4891999999999999	negative	nihnp	pluskal_nih_04P_C9_id
BYYDEEAJCDGLER-YMILTQATSA-N	BYYDEEAJCDGLER	Cc1cc(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2o1	Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	Undulatoside A	Undulatoside A;58108-99-9;5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;Staphylin;UndulatosideA;CHEMBL2087913;SCHEMBL20678163;DTXSID501346913;Undulatoside A, >=90% (LC/MS-ELSD);NCGC00380863-01	354.095082	-1.5223400000000007	both	nihnp	pluskal_nih_04P_C9_id
DFPMSGMNTNDNHN-GORRZPGTSA-N	DFPMSGMNTNDNHN	CC1OC(OC2C(Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O	7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one	7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;NCGC00380864-01	580.179206	-3.1242599999999974	negative	nihnp	pluskal_nih_04P_C9_id
NSIUWPVISVFSGF-UHFFFAOYSA-N	NSIUWPVISVFSGF	COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O	COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O	ACon1_000696	ACon1_000696;NCGC00169448-01;BRD-A88708536-001-01-1;5-(1,2,3,4,5,6-hexahydroxyhexoxy)-6-hydroxy-3-methoxy-9-methyl-4,5-dihydro-3H-pyrano[3,4-h][1]benzoxepine-2,7-dione;NCGC00169448-03	486.137341	-2.6196499999999987	negative	nihnp	pluskal_nih_04P_C10_id
KTTNFIOZYNBKEY-YIOJSCHVSA-N	KTTNFIOZYNBKEY	CC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O	80229-08-9	80229-08-9;CHEMBL3236511;2''-O-Galloylquercitrin;[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate;2'-O-Galloylquercitrin;MEGxp0_001105;SCHEMBL15773514;ACon1_001050;DTXSID701345785;BDBM50004201;NCGC00169723-02	600.11152	-2.1923400000000006	both	nihnp	pluskal_nih_04P_C10_id
IPUONOHBPFSQMA-UHFFFAOYSA-N	IPUONOHBPFSQMA	COC(=O)c1c(C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC)c(O)cc(O)c1	COC(=O)c1c(C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC)c(O)cc(O)c1	MEGxm0_000194	MEGxm0_000194;ACon0_000923;ACon1_001367;BRD-K95822908-001-01-9;methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate;NCGC00180582-03	400.011658	1.3763399999999997	negative	nihnp	pluskal_nih_04P_C10_id
YJRLSCDUYLRBIZ-UHFFFAOYSA-N	YJRLSCDUYLRBIZ	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(O)c1	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(O)c1	Sulochrin	Sulochrin;519-57-3;Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate;CHEBI:16159;8NA53C271Z;Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxy-, methyl ester;m-Anisic acid, 5-hydroxy-2-(4-methyl-.gamma.-resorcyloyl)-, methyl ester;UNII-8NA53C271Z;m-Anisic acid, 5-hydroxy-2-(4-methyl-gamma-resorcyloyl)-, methyl ester;MLS000863634;CHEMBL61133;SCHEMBL233392;MEGxm0_000192;ACon0_000926;ACon1_000208;DTXSID80199860;HMS2268H19;Sulochrin, >=98% (HPLC), solid;NCGC00180780-01;SMR000440729;HY-105713;CS-0026511;C00495;BRD-K94458351-001-01-5;Q27098405;m-Anisic acid, 5-hydroxy-2-(4-methyl--resorcyloyl)-, methyl ester;methyl 2-(2,6-dihydroxy-4-methyl-benzoyl)-5-hydroxy-3-methoxy-benzoate;Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate #;NCGC00180780-02	332.089603	0.0695399999999998	negative	nihnp	pluskal_nih_04P_C10_id
RNOYIZPXILLZCR-HNNXBMFYSA-N	RNOYIZPXILLZCR	CCCCCC(OC)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3	CCCCC[C@H](OC)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3	CHEMBL2071289	CHEMBL2071289;(s)-1,3,6,8-tetrahydroxy-2-(1-methoxyhexyl)-anthracene-9,10-dione;1,3,6,8-TETRAHYDROXY-2-[(1S)-1-METHOXYHEXYL]ANTHRACENE-9,10-DIONE;28254-23-1;NCGC00380790-01	386.136553	1.4290099999999992	negative	nihnp	pluskal_nih_04P_C10_id
ZULGBROEAWAPKY-UHFFFAOYSA-N	ZULGBROEAWAPKY	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)O)cc1	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)O)cc1	J3.650.590G	J3.650.590G;NCGC00380803-01!3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoic acid;NCGC00380803-01	288.063388	0.7447400000000001	negative	nihnp	pluskal_nih_04P_C10_id
GADSICAILMLRQB-GVRUMSNVSA-N	GADSICAILMLRQB	C=C(C)C1(O)CCC2(C)C(CC=C(C)C23Oc2c(c(=O)oc(-c4cnccc4)c2)C3O)C12CCC(=O)OC2	C=C(C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23Oc2c(c(=O)oc(-c4cnccc4)c2)[C@@H]3O)[C@@]12CCC(=O)OC2	oxalicine B	oxalicine B;CHEMBL474673;NCGC00380810-01!;(3R,2'R,5'S)-2'beta,3''beta-Dihydroxy-6''-(3-pyridyl)-2'-isopropenyl-4'aalpha,6'-dimethyl-3',4',4'a,8'abeta-tetrahydrodispiro[2H-pyran-3(4H),1'(2'H)-naphthalene-5'(8'H),2''(3''H)-[4H]furo[3,2-c]pyran]-6,4''(5H)-dione;NCGC00380810-01	519.225702	4.266050000000003	positive	nihnp	pluskal_nih_04P_C10_id
HFSJWNXFQYKQNX-GTTIYPEBSA-N	HFSJWNXFQYKQNX	CC1OC(OCC2OC(c3c(O)c4c(cc3O)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](c3c(O)c4c(cc3O)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one	(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one;NCGC00380866-01	580.179206	-3.137169999999999	both	nihnp	pluskal_nih_04P_C10_id
JCDLLLXYAICSQV-INIZCTEOSA-N	JCDLLLXYAICSQV	C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)O)C3	C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3	Rutamarin alcohol	Rutamarin alcohol;Chalepin, (+)-;Rutamarin alcohol, (+)-;(+)-rutamarin alcohol;V0632559OD;UNII-V0632559OD;6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE;14755-47-6;7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-;7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-;(+)-Chalepin;MEGxp0_001084;CHEMBL1231470;ACon1_000926;DTXSID301109014;BDBM50220736;DB02205;NCGC00169223-01;BRD-K34596419-001-01-5;Q27093253;(2S)-6-(1,1-Dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one;1268481-32-8;NCGC00169223-03	314.151809	3.230640000000002	positive	nihnp	pluskal_nih_04P_C11_id
OHHKDUWFPNAEHQ-UHFFFAOYSA-N	OHHKDUWFPNAEHQ	Cc1cc2cc(O)cc(O)c2c(=O)o1	Cc1cc2cc(O)cc(O)c2c(=O)o1	3,4-Dehydro-6-hydroxymellein	3,4-Dehydro-6-hydroxymellein;1204-37-1;1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl-;6,8-dihydroxy-3-methylisochromen-1-one;6,8-dihydroxy-3-methylisocoumarin;CHEBI:1369;CHEMBL559789;C03830;6,8-Dihydroxy-3-methyl-1H-2-benzopyran-1-one;6,8-dihydroxy-3-methyl-isochromen-1-one;6,8-dihydroxy-3-methyl-1H-isochromen-1-one;AC1NQXBQ;Saccharonol A;SureCN1520526;MEGxm0_000264;SCHEMBL1520526;ACon1_002418;DTXSID50415064;BDBM50485548;NCGC00169867-01;BRD-K15024928-001-01-5;Q27105447;6,8-Dihydroxy-3-methylisocoumarin, >=95% (LC/MS-UV);NCGC00169867-02	192.042259	1.0045599999999997	negative	nihnp	pluskal_nih_04P_C11_id
GZVMBXDQUQRICT-OZPZHZNKSA-N	GZVMBXDQUQRICT	COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	3-[(3S,5R,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	3-[(3S,5R,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;ACon1_002090;CHEBI:184001;NCGC00179841-01;BRD-A75313770-001-01-0;3-[(3S,5R,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one;NCGC00179841-03	858.424915	-1.2413999999999914	both	nihnp	pluskal_nih_04P_C11_id
WSGPLSDARZNMCW-UHFFFAOYSA-N	WSGPLSDARZNMCW	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CC(O)C12	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CC(O)C12	6alpha-Hydroxygeniposide; Deacetylasperulosidic acid methyl ester	"""6alpha-Hydroxygeniposide; Deacetylasperulosidic acid methyl ester"";ACon1_001823;NCGC00180103-01;FT-0775711;NCGC00180103-03!methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;NCGC00180103-02"	404.131862	-3.2582999999999984	both	nihnp	pluskal_nih_04P_C11_id
QOXHBQOXXZSKON-MBGQFZTNSA-N	QOXHBQOXXZSKON	CCC(C)C=CC=CCC(C)CC(C)C=CC=CC(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O	CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O	NCGC00380806-01!6-(diaminomethylideneamino)-2-[[(4E,6E,12E,14E)-3-hydroxy-2-(hydroxymethyl)-8,10,16-trimethyloctadeca-4,6,12,14-tetraenoyl]amino]hexanoic acid	NCGC00380806-01!6-(diaminomethylideneamino)-2-[[(4E,6E,12E,14E)-3-hydroxy-2-(hydroxymethyl)-8,10,16-trimethyloctadeca-4,6,12,14-tetraenoyl]amino]hexanoic acid;NCGC00380806-01	534.378121	3.292200000000001	both	nihnp	pluskal_nih_04P_C11_id
GVRDYBOOMKTYKH-UHFFFAOYSA-N	GVRDYBOOMKTYKH	CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O	CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O	CHEBI:181882	CHEBI:181882;NCGC00380811-02;3-(3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid;NCGC00380811-01!3-(3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid;NCGC00380811-01	450.153934	1.4923499999999998	positive	nihnp	pluskal_nih_04P_C11_id
ASPYFUBXNRBCEV-UHFFFAOYSA-N	ASPYFUBXNRBCEV	COC(=O)c1c2c(=O)c3c(CC(C)(O)OC3)oc2cc(O)c1O	COC(=O)c1c2c(=O)c3c(CC(C)(O)OC3)oc2cc(O)c1O	NCGC00380791-01!methyl 3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylate	NCGC00380791-01!methyl 3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylate;NCGC00380791-01	322.068867	0.1545199999999998	both	nihnp	pluskal_nih_04P_C12_id
PBYPZVMETKFGQR-UHFFFAOYSA-N	PBYPZVMETKFGQR	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O	3-Hydroxy-5-(3-hydroxy-5-(3-hydroxy-5-(3,5-dihydroxydecanoyloxy)decanoyloxy)decanoyloxy)decanoic acid	3-Hydroxy-5-(3-hydroxy-5-(3-hydroxy-5-(3,5-dihydroxydecanoyloxy)decanoyloxy)decanoyloxy)decanoic acid;CHEBI:182570;5-[5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid;NCGC00380799-01!5-[5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid;NCGC00380799-01	762.512942	6.052900000000008	missing	nihnp	pluskal_nih_04P_C12_id
MULATNABYLUECQ-LBPRGKRZSA-N	MULATNABYLUECQ	COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)CC3NCC2	COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)C[C@@H]3NCC2	Hernagine	Hernagine;74133-19-0;NCGC00380808-01!(6aS)-1,2,11-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10-ol;NCGC00380808-01	327.147058	0.4341099999999996	positive	nihnp	pluskal_nih_04P_C12_id
BMFPATPGMGPSGR-UHFFFAOYSA-N	BMFPATPGMGPSGR	CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O	CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O	CHEBI:181748	CHEBI:181748;NCGC00380812-02;3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid;NCGC00380812-01!3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid;NCGC00380812-01	434.15902	1.3907499999999997	both	nihnp	pluskal_nih_04P_C12_id
WDKOBPGTYYAAKJ-UHFFFAOYSA-N	WDKOBPGTYYAAKJ	COC(=O)C(NC(=O)C(C)O)C(C)C	COC(=O)C(NC(=O)C(C)O)C(C)C	SCHEMBL23384507	SCHEMBL23384507;CHEBI:143763;NCGC00380813-01!methyl 2-(2-hydroxypropanoylamino)-3-methylbutanoate;NCGC00380813-01	203.115758	-0.3190000000000002	positive	nihnp	pluskal_nih_04P_C12_id
YVHLLZXSGPDXOA-ZHBFVYIWSA-N	YVHLLZXSGPDXOA	COc1c(O)cc(C=CC(=O)OC(C(=O)O)C(O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1	COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1	Cimicifugic acid B	Cimicifugic acid B;205114-66-5;RMQ0SKL6CI;UNII-RMQ0SKL6CI;(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid;Butanedioic acid, 2-9(3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(((2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (2R,3S)-;Butanedioic acid, 2-9(3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (S-(R*,S*(E)))-;CIMICIFUGA ACID B;CHEMBL500586;DTXSID801347722;Q27288197;BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-(((2E)-3-(3-HYDROXY-4-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (2R,3S)-;BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-((3-(3-HYDROXY-4-METHOXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (S-(R*,S*-(E)))-;NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid;NCGC00380872-01	448.100561	-1.07906	negative	nihnp	pluskal_nih_04P_C12_id
DSJPUSRRLBBBAS-UHFFFAOYSA-N	DSJPUSRRLBBBAS	COc1c(Cl)c(O)c(C(=O)c2c(OC)cc(O)cc2C)c(O)c1	COc1c(Cl)c(O)c(C(=O)c2c(OC)cc(O)cc2C)c(O)c1	Griseophenone B	Griseophenone B;MEGxm0_000311;CHEMBL4129112;CHEBI:81998;C18837;Q27155678;(3-chloro-2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone;NCGC00380874-01!(3-chloro-2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone;NCGC00380874-01	338.055716	0.5372399999999999	negative	nihnp	pluskal_nih_04P_C12_id
VXNMHZVTDWLWRX-UHFFFAOYSA-N	VXNMHZVTDWLWRX	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	1-Octen-3-yl primeveroside	1-Octen-3-yl primeveroside;2-(oct-1-en-3-yloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol;MEGxp0_000231;ACon1_000391;CHEBI:168671;LMFA13010064;(3R)-1-Octen-3-yl-beta-primeveroside;NCGC00169122-01;2-oct-1-en-3-yloxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol;NCGC00169122-02!2-oct-1-en-3-yloxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol;NCGC00169122-02	422.215197	-1.598899999999997	both	nihnp	pluskal_nih_04P_E2_id
YFPYXTNSQOUHPS-NIILUQFKSA-N	YFPYXTNSQOUHPS	CC1OC(OC2C(O)C(CO)OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	3''-O-L-Rhamnopyranosylastragalin	3''-O-L-Rhamnopyranosylastragalin;28447-29-2;Kaem-3-Glc-3''-Rha;MEGxp0_001976;ACon1_000218;CHEBI:139411;DTXSID401346039;BRD-K32220561-001-01-0;Q63396176;3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;NCGC00180770-02	594.15847	-3.150889999999999	both	nihnp	pluskal_nih_04P_E2_id
BNUCXCGZTSEDGK-PPGKSNAPSA-N	BNUCXCGZTSEDGK	CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C1O	CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C	138079-60-4	138079-60-4;4H-1-Benzopyran-4-one, 3-[(4-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]-7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-;MEGxp0_001451;ACon1_000109;DTXSID601317042;NCGC00180872-01;BRD-K75320952-001-01-3;NCGC00180872-02![(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate;NCGC00180872-02	620.17412	-1.903589999999998	both	nihnp	pluskal_nih_04P_E2_id
CUYKZBWMGHLTKQ-UHFFFAOYSA-N	CUYKZBWMGHLTKQ	CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C1(C)Oc3c(CC21)c(=O)oc(-c1cnccc1)c3	CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C1(C)Oc3c(CC21)c(=O)oc(-c1cnccc1)c3	NCGC00384945-01!	NCGC00384945-01!;NCGC00384945-01	567.246832	4.267150000000004	positive	nihnp	pluskal_nih_04P_E2_id
MLRDPISQDDYRHC-BSTKLLGTSA-N	MLRDPISQDDYRHC	COc1c2c(=O)c(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)coc2cc2c1OCO2	COc1c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2cc2c1OCO2	5-Methoxy-4'-(beta-D-glucopyranosyloxy)-6,7-(methylenedioxy)isoflavone	5-Methoxy-4'-(beta-D-glucopyranosyloxy)-6,7-(methylenedioxy)isoflavone;9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one;NCGC00384955-01	474.116212	-1.3821899999999991	both	nihnp	pluskal_nih_04P_E2_id
JENFZXAOWFNHSE-UHFFFAOYSA-N	JENFZXAOWFNHSE	COc1c(O)c(OC)c2c(=O)c3ccccc3n(C)c2c1	COc1c(O)c(OC)c2c(=O)c3ccccc3n(C)c2c1	1,3-dimethoxy-2-hydroxy-10-methyl-9(10h)-acridinone	1,3-dimethoxy-2-hydroxy-10-methyl-9(10h)-acridinone;NCGC00384962-01!2-hydroxy-1,3-dimethoxy-10-methylacridin-9-one;NCGC00384962-01	285.100108	1.07032	positive	nihnp	pluskal_nih_04P_E2_id
QKHJBWUGXMKHAK-UHFFFAOYSA-N	QKHJBWUGXMKHAK	COc1c(O)ccc(CC(C)C(C)Cc2cc(O)c(O)cc2)c1	COc1c(O)ccc(CC(C)C(C)Cc2cc(O)c(O)cc2)c1	Heminordihydroguaiaretic acid	Heminordihydroguaiaretic acid;SCHEMBL4639890;4-[4-(4-Hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]pyrocatechol;NCGC00384965-01	316.167459	1.91034	negative	nihnp	pluskal_nih_04P_E2_id
IEKQCBVQJGWJRO-UHFFFAOYSA-N	IEKQCBVQJGWJRO	CC(C)=CCc1c2occ(-c3c(O)cc(O)cc3)c(=O)c2c(O)c2c1OC(C)(C)C=C2	CC(C)=CCc1c2occ(-c3c(O)cc(O)cc3)c(=O)c2c(O)c2c1OC(C)(C)C=C2	AURICULATIN	AURICULATIN;20387-73-9;7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one;NSC285657;S9EN4D8F6C;NSC-285657;7-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-benzo[1,2-b;NSC 285657;UNII-S9EN4D8F6C;SCHEMBL3130630;CHEMBL4217183;DTXSID10174322;CHEBI:178567;LMPK12050315;XA161660;DS-001633;2H,6H-BENZO(1,2-B:5,4-B')DIPYRAN-6-ONE, 7-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-2,2-DIMETHYL-10-(3-METHYL-2-BUTENYL)-;2H,6h-benzo[1,2-b:5,4-b]dipyran-6-one,7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-;7-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-2,2-DIMETHYL-10-(3-METHYL-2-BUTENYL)-2H,6H-BENZO(1,2-B:5,4-B')DIPYRAN-6-ONE;7-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one;NCGC00384972-01!7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one;NCGC00384972-01	420.157288	3.402090000000003	positive	nihnp	pluskal_nih_04P_E2_id
ODBRNZZJSYPIDI-UHFFFAOYSA-N	ODBRNZZJSYPIDI	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	MLS000876959	MLS000876959;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;SMR000440666;Luteolin-6-C-glucoside;MEGxp0_000099;CHEMBL1302308;SCHEMBL14076164;ACon1_000742;BDBM60724;cid_6426860;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-.beta.-D-glucopyranosyl-5,7-dihydroxy-;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-;CHEBI:139455;HMS2270L22;HMS3345G01;NCGC00169402-01;DB-050949;FT-0603655;NP-000286(7);SR-01000758969;3',4',5,7-tetrahydroxy-6-c-glucopyranosylflavone;SR-01000758969-3;BRD-A41386682-001-01-4;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)chromone;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one;2-[3,4-bis(oxidanyl)phenyl]-6-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one;NCGC00169402-02	448.100561	-2.015600000000001	both	nihnp	pluskal_nih_04P_E3_id
BIZAJDCIOZNYLQ-XDWAVFMPSA-N	BIZAJDCIOZNYLQ	O=C(CCc1ccc(O)cc1)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1	O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	ACon1_001775	ACon1_001775;CHEBI:182614;NCGC00180155-01;BRD-K55518285-001-01-4;3-(4-Hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one;NCGC00180155-02!3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one;NCGC00180155-02	420.142032	-1.4046500000000002	negative	nihnp	pluskal_nih_04P_E3_id
LYGRISUQIZNHGM-IVABAYMNSA-N	LYGRISUQIZNHGM	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1	CHEBI:15723	CHEBI:15723;1,6-bis-O-galloyl-beta-D-glucose;23363-08-8;CHEMBL522251;1,6-Di-O-galloyl-beta-D-glucose;1-O,6-O-Digalloyl-beta-D-glucose;1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose;beta-D-Glucopyranose, 1,6-bis(3,4,5-trihydroxybenzoate);(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl 3,4,5-trihydroxybenzoate;2,5-Digalloylglucose;1,6-Digalloyl glucose;1,6-di-o-galloylglucose;Dgg-16;MEGxp0_001021;SCHEMBL10379318;ACon1_001593;DTXSID301045329;BDBM50460664;NCGC00180345-01;C04101;Q13423014;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxybenzoic acid [3,4,5-trihydroxy-6-(3,4,5- trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl ester;NCGC00180345-02![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00180345-02	484.085305	-4.142279999999998	both	nihnp	pluskal_nih_04P_E3_id
MYRPIYZIAHOECW-SAIXKJTDSA-N	MYRPIYZIAHOECW	C=CC(C)(C)c1c(C=C2NC(=O)C(C)NC2=O)c2ccccc2[nH]1	C=CC(C)(C)c1c(/C=C2\NC(=O)[C@H](C)NC2=O)c2ccccc2[nH]1	neoechinulin A	"neoechinulin A;51551-29-2;(3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione;neoechinulinA;""(-)-Neoechinulin A; Neoechinuline A"";CHEMBL400768;HY-N3204;BDBM50498194;MS-24801;CS-0023576;(3Z,6S)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methylene]-6-methyl-piperazine-2,5-dione;NCGC00347564-02"	323.163377	2.06906	positive	nihnp	pluskal_nih_04P_E3_id
BIIZWIKNPOIDLS-UHFFFAOYSA-N	BIIZWIKNPOIDLS	COC(=O)c1c(Oc2c(Cl)c(C)cc(O)c2C(=O)O)c(OC)cc(O)c1	COC(=O)c1c(Oc2c(Cl)c(C)cc(O)c2C(=O)O)c(OC)cc(O)c1	NCGC00347776-02!3-chloro-6-hydroxy-2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid	NCGC00347776-02!3-chloro-6-hydroxy-2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid;NCGC00347776-02	382.045545	0.8691399999999996	negative	nihnp	pluskal_nih_04P_E3_id
FXJPTJQFJYNFKC-UHFFFAOYSA-N	FXJPTJQFJYNFKC	CC(C)=CCc1c(O)ccc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)c1	CC(C)=CCc1c(O)ccc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)c1	isolupalbigenin	isolupalbigenin;162616-70-8;3',8-Di-(dimethylallyl)-genistein;5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one;Isolupabigenin;CHEMBL461061;CHEBI:143751;5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one;NCGC00384924-01!5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one;NCGC00384924-01	406.178024	4.189000000000005	both	nihnp	pluskal_nih_04P_E3_id
CZOXIGOPZRIBJM-TZWBTVLISA-N	CZOXIGOPZRIBJM	O=C1c2c(O)cc(O)cc2OC(c2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2)C1O	O=C1c2c(O)cc(O)cc2O[C@@H](c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)[C@@H]1O	NCGC00384929-01!(2S,3S)-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one	NCGC00384929-01!(2S,3S)-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one;NCGC00384929-01	466.111126	-3.7620699999999982	both	nihnp	pluskal_nih_04P_E3_id
RUULGHDZDIUGRT-UHFFFAOYSA-N	RUULGHDZDIUGRT	O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12	O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12	CHEBI:182930	CHEBI:182930;8-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;NCGC00384957-01!8-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;NCGC00384957-01	564.147906	-2.7954899999999987	both	nihnp	pluskal_nih_04P_E3_id
BTRRHXATSDHYNW-UHFFFAOYSA-N	BTRRHXATSDHYNW	O=C1CC(c2ccc(O)cc2)Oc2c(C3C(=O)c4c(O)cc(O)cc4OC3c3cc(O)c(O)cc3)c(O)cc(O)c12	O=C1CC(c2ccc(O)cc2)Oc2c(C3C(=O)c4c(O)cc(O)cc4OC3c3cc(O)c(O)cc3)c(O)cc(O)c12	1177724-70-7	1177724-70-7;2-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2'-(4-hydroxyphenyl)-[3,8'-bichroman]-4,4'-dione;MEGxp0_000067;ACon1_001187;NCGC00169594-01;BRD-A40180965-001-01-0;NCGC00169594-02!8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;NCGC00169594-02	558.116212	-0.0027400000000001	negative	nihnp	pluskal_nih_04P_E4_id
HEURTYMJWQPWNN-UHFFFAOYSA-N	HEURTYMJWQPWNN	COC1=CC(=O)OC(CCc2cc(OC)c(OC)cc2)C1	COC1=CC(=O)OC(CCc2cc(OC)c(OC)cc2)C1	11,12-DIMETHOXYDIHYDROKAWAIN	11,12-DIMETHOXYDIHYDROKAWAIN;2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;93159-88-7;6-[2-(3,4-Dimethoxyphenyl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one;KBio1_001340;SpecPlus_000300;Spectrum2_001958;Spectrum3_001058;Spectrum4_001198;Spectrum5_001756;BSPBio_002616;KBioGR_001895;DivK1c_006396;SPBio_002055;KBio3_001836;TETRAHYDROTRIMETHYLHISPIDIN;CHEBI:110179;CCG-39496;7,8-Dihydro-11,12-dimethoxykawain;5,6,7,8-Tetrahydro-11-methoxyyangonin;NCGC00178573-01;BRD-A86977540-001-02-6;Q27189559;4-Methoxy-6-(3,4-dimethoxyphenethyl)-5,6-dihydro-2H-pyran-2-one;6-[(3,4-Dimethoxyphenyl)ethyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one;NCGC00178573-02	292.131074	1.5026699999999995	positive	nihnp	pluskal_nih_04P_E4_id
MUQKNNNEHVXLOL-UHFFFAOYSA-N	MUQKNNNEHVXLOL	COc1c(C(=O)Oc2c(C)c(OC)c(C(=O)O)c(C)c2C)c(C)c(C)c(O)c1C	COc1c(C(=O)Oc2c(C)c(OC)c(C(=O)O)c(C)c2C)c(C)c(C)c(O)c1C	CHEMBL4466056	CHEMBL4466056;4-(4-hydroxy-2-methoxy-3,5,6-trimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoic acid;148014-39-5;NCGC00384930-01!4-(4-hydroxy-2-methoxy-3,5,6-trimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoic acid;NCGC00384930-01	402.167853	1.89	both	nihnp	pluskal_nih_04P_E4_id
BXJMRXBQNLKDCI-UHFFFAOYSA-N	BXJMRXBQNLKDCI	CC1(C)NC(=O)c2ccccc2N1	CC1(C)NC(=O)c2ccccc2N1	77726-78-4	77726-78-4;2,2-Dimethyl-1,2,3-trihydroquinazolin-4-one;2,2-dimethyl-1,3-dihydroquinazolin-4-one;4(1H)-Quinazolinone, 2,3-dihydro-2,2-dimethyl-;2,2-Dimethyl-2,3-dihydroquinazolin-4(1H)-one;2,2-dimethyl-1,2,3,4-tetrahydroquinazolin-4-one;2,2-Dimethyl-2,3-dihydro-4(1H)-quinazolinone;Oprea1_263737;SCHEMBL16431296;DTXSID40344218;BDBM222140;MFCD00170154;AKOS005272039;MS-3606;2,2-dimethyl-1,2-dihydroquinazolin-4(3h)-one;2,2-Dimethyl-1,2-dihydroquinazoline-4(3H)-one;2,2-Dimethyl-2,3-dihydro-4(1H)-quinazolinone #;2,2-Dimethyl-4-oxo-1,2,3,4-tetrahydroquinazoline;2,2- dimethyl-2,3-dihydroquinazolin-4(1H)-one (3a);NCGC00384935-01!2,2-dimethyl-1,3-dihydroquinazolin-4-one;NCGC00384935-01	176.094963	1.14268	positive	nihnp	pluskal_nih_04P_E4_id
VANGVRQDFZGVJU-ZYUHXDNHSA-N	VANGVRQDFZGVJU	CCC(C)C=C(C)C=Cc1cc(O)c(C)c(O)c1C=O	CCC(C)/C=C(C)/C=C/c1cc(O)c(C)c(O)c1C=O	NCGC00384940-01	NCGC00384940-01	274.156895	3.1353700000000027	negative	nihnp	pluskal_nih_04P_E4_id
SOXXAFVUSIMAGB-UHFFFAOYSA-N	SOXXAFVUSIMAGB	COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)O)c(O)cc(OC)c1	COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)O)c(O)cc(OC)c1	RES-1214-1	RES-1214-1;L014661;2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid;NCGC00384947-01!2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid;NCGC00384947-01	348.084517	0.2157399999999998	negative	nihnp	pluskal_nih_04P_E4_id
ZUPASDOWHXCIHQ-BNUMRELZSA-N	ZUPASDOWHXCIHQ	O=c1c(OC2OC(CO)C(O)C2OC2OCC(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Quercetin 3-xylosyl-(1->2)-alpha-L-arabinofuranoside	Quercetin 3-xylosyl-(1->2)-alpha-L-arabinofuranoside;LMPK12112186;NCGC00384958-01!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxychromen-4-one;NCGC00384958-01	566.12717	-3.6570999999999967	both	nihnp	pluskal_nih_04P_E4_id
GWTVXRIOJRNDCM-ZRDIBKRKSA-N	GWTVXRIOJRNDCM	C=CC(C)(C=Cc1ccc(O)cc1)CCC(O)C(=C)C	C=CC(C)(/C=C/c1ccc(O)cc1)CCC(O)C(=C)C	NCGC00384967-01	NCGC00384967-01	272.17763	3.797780000000002	missing	nihnp	pluskal_nih_04P_E4_id
APAJFZPFBHMFQR-UHFFFAOYSA-N	APAJFZPFBHMFQR	O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2	O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2	2,6-Dihydroxyanthraquinone	"2,6-Dihydroxyanthraquinone;Anthraflavic acid;84-60-6;2,6-dihydroxyanthracene-9,10-dione;Anthraflavin;9,10-Anthracenedione, 2,6-dihydroxy-;2,6-Dihydroxyanthra-9,10-quinone;Az-F;NSC-33531;2,6-dihydroxy-9,10-anthraquinone;2,6-DIHYDROXY-ANTHRAQUINONE;2,6-dihydroxy-9,10-anthracenedione;Anthraflavine;Anthraquinone, 2,6-dihydroxy-;Anthrafravic acid;MFCD00001228;CHEBI:34250;CHEMBL298398;W83883330W;""Anthraflavic acid;2,6-Dihydroxyanthracene-9,10-dione"";CCRIS 5593;EINECS 201-544-3;BRN 2054127;UNII-W83883330W;ANTHRAFLAVICACID;9, 2,6-dihydroxy-;2,6dihydroxyanthraquinone;2,6-Dihdroxyanthraquinone;Anthraquinone,6-dihydroxy-;Epitope ID:116189;2,6-dihydroxy anthraquinone;2,6-dihydroxy-9,10-dihydroanthracene-9,10-dione;4-08-00-03272 (Beilstein Handbook Reference);SCHEMBL124974;MEGxp0_001868;DTXSID6036546;ACon0_001479;ACon1_000002;AMY2560;6,10-dihydroxy-2,9-anthraquinone;9,10-dihydroxy-2,6-anthraquinone;NSC33531;BDBM50101979;s5169;STL556593;2,6-dihydroxyanthracene-9.10-dione;DIHYDROXYANTHRAQUINONE, 2,6-;AKOS001581115;2,6-Dihydroxyanthra-9,10-quinone #;CCG-266870;CS-W006230;HY-W006230;Anthraflavic acid, technical grade, 90%;NCGC00168884-01;AS-14436;NCI60_002937;SY049293;EU-0066601;FT-0699045;L10013;A864049;BRD-K65281664-001-01-8;Q27115942;""2,6-Dihydroxyanthracene-9,10-dione;2,6-Dihydroxyanthraquinone"";NCGC00168884-02"	240.042259	0.7295399999999999	negative	nihnp	pluskal_nih_04P_E5_id
WJXSYUJKJSOJOG-UHFFFAOYSA-N	WJXSYUJKJSOJOG	COc1cc2c(C(=O)c3c(cc(CO)cc3O)C2=O)c(O)c1	COc1cc2c(C(=O)c3c(cc(CO)cc3O)C2=O)c(O)c1	Fallacinol	Fallacinol;Teloschistin;Phallacinol;569-05-1;1,8-dihydroxy-3-(hydroxymethyl)-6-methoxyanthracene-9,10-dione;Chrysazin, 3-(hydroxymethyl)-6-methoxy-;1,8-Dihydroxy-3-(hydroxymethyl)-6-methoxy-9,10-anthracenedione;Anthraquinone, 1,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-;9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-;SCHEMBL16225969;DTXSID80205430;CHEBI:144153;NCGC00384926-01	300.063388	-0.2866800000000001	negative	nihnp	pluskal_nih_04P_E5_id
AOXGLIJSZLOQNZ-UHFFFAOYSA-N	AOXGLIJSZLOQNZ	COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1	Margaritene	Margaritene;NCGC00384927-01!8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one;NCGC00384927-01	592.179206	-2.103989999999998	both	nihnp	pluskal_nih_04P_E5_id
CBSLALAKOKYDBZ-SFGFBRIDSA-N	CBSLALAKOKYDBZ	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	3',4',5,7-Tetrahydroxy-3-[[2-O-(3-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]flavone	3',4',5,7-Tetrahydroxy-3-[[2-O-(3-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]flavone;3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;NCGC00384931-01	918.264117	-7.231699999999984	both	nihnp	pluskal_nih_04P_E5_id
MZARLLPKPUWXEX-VWYCJHECSA-N	MZARLLPKPUWXEX	CC(C)CCCC(O)C1C(=O)OCC1CO	CC(C)CCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO	(3S,4R)-4-(Hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one	(3S,4R)-4-(Hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one;88169-49-7;NCGC00384941-01	230.151809	0.9551	negative	nihnp	pluskal_nih_04P_E5_id
BQDDETQOEIBFGQ-UHFFFAOYSA-N	BQDDETQOEIBFGQ	C=CCCCCCCCCC(CCC(=O)O)C(=O)O	C=CCCCCCCCCC(CCC(=O)O)C(=O)O	2-dec-9-enylpentanedioic acid	2-dec-9-enylpentanedioic acid;SCHEMBL1743858;DTXSID401335909;NCGC00384942-01	270.183109	3.858800000000001	negative	nihnp	pluskal_nih_04P_E5_id
IKQSIKPOUMLPKK-UHFFFAOYSA-N	IKQSIKPOUMLPKK	CC(O)C(O)CCCCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(C)O	CC(O)C(O)CCCCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(C)O	NCGC00384949-01!2-(hydroxymethyl)-6-(2,20,21-trihydroxydocosan-3-yloxy)oxane-3,4,5-triol	NCGC00384949-01!2-(hydroxymethyl)-6-(2,20,21-trihydroxydocosan-3-yloxy)oxane-3,4,5-triol;NCGC00384949-01	536.392433	2.5356	both	nihnp	pluskal_nih_04P_E5_id
GYUCMTKUEQLBJW-UHFFFAOYSA-N	GYUCMTKUEQLBJW	CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O	CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O	NCGC00384950-01!19-hydroxy-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosanoic acid	NCGC00384950-01!19-hydroxy-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosanoic acid;NCGC00384950-01	506.345483	2.8785000000000003	both	nihnp	pluskal_nih_04P_E5_id
YXOATFKTEDZPFL-UHFFFAOYSA-N	YXOATFKTEDZPFL	CC1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O1	CC1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O1	Carpachromene	Carpachromene;57498-96-1;5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one;5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one;2-(4-Hydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b;5,4'-Dihidroxy-6'',6''-dimethylpyrano[2'',3'':7,6]flavone;5-Hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one;CHEMBL4177103;LMPK12110426;Carpachromene, >=95% (LC/MS-ELSD);5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one;NCGC00347781-02	336.099774	2.704910000000002	positive	nihnp	pluskal_nih_04P_E6_id
IGKWMHUOBKCUQU-LTCOOKNTSA-N	IGKWMHUOBKCUQU	O=C(OCC1OCC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1	GINNALIN A	GINNALIN A;SCHEMBL671838;CHEMBL1933684;Aceritannin, >=85% (LC/MS-UV);[(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;2,6-di-O-galloyl-1,5-anhydro-d-glucitol;NCGC00347845-02	468.090391	-3.460679999999998	both	nihnp	pluskal_nih_04P_E6_id
AIPGFMVNUMXXEM-UHFFFAOYSA-N	AIPGFMVNUMXXEM	O=C(CC1C(C(=O)OCCc2cc(O)c(O)cc2)=COC2COC(O)C21)OCCc1cc(O)c(O)cc1	O=C(CC1C(C(=O)OCCc2cc(O)c(O)cc2)=COC2COC(O)C21)OCCc1cc(O)c(O)cc1	NCGC00384936-01!2-(3,4-dihydroxyphenyl)ethyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-hydroxy-4a,5,7,7a-tetrahydro-4H-furo[3,4-b]pyran-3-carboxylate	NCGC00384936-01!2-(3,4-dihydroxyphenyl)ethyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-hydroxy-4a,5,7,7a-tetrahydro-4H-furo[3,4-b]pyran-3-carboxylate;NCGC00384936-01	516.163162	-0.3246600000000007	both	nihnp	pluskal_nih_04P_E6_id
RFEPDQFPTNCOBK-UHFFFAOYSA-N	RFEPDQFPTNCOBK	CC(C)(O)CCCCCC1C=CC(=O)O1	CC(C)(O)CCCCCC1C=CC(=O)O1	5-(6-Methyl-6-hydroxyheptyl)furan-2(5H)-one	5-(6-Methyl-6-hydroxyheptyl)furan-2(5H)-one;CHEMBL463727;MKN-003B;SCHEMBL9993662;CHEBI:181477;2-(6-hydroxy-6-methylheptyl)-2H-uran-5-one;NCGC00384951-01!2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one;NCGC00384951-01	212.141244	2.1894	positive	nihnp	pluskal_nih_04P_E6_id
NBDQYITZRPEYEM-YXWRBFHGSA-N	NBDQYITZRPEYEM	COc1c(O)cc2CC3c4c(cc(OC)c(OC)c4-c2c1)CC[N+]3(C)[O-]	COc1c(O)cc2C[C@H]3c4c(cc(OC)c(OC)c4-c2c1)CC[N+]3(C)[O-]	(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-9-ol	(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-9-ol;NCGC00384959-01	357.157623	0.78891	positive	nihnp	pluskal_nih_04P_E6_id
LCQVQAZLYBJMGJ-LUSKEGLYSA-N	LCQVQAZLYBJMGJ	CC1OC(c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1=O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O	NCGC00384960-01!5,7-dihydroxy-6-[(2S,3R,4R,6R)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one	NCGC00384960-01!5,7-dihydroxy-6-[(2S,3R,4R,6R)-4-hydroxy-6-methyl-5-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one;NCGC00384960-01	560.152991	-1.1711900000000008	both	nihnp	pluskal_nih_04P_E6_id
PSEBCAMYGWGJMH-UHFFFAOYSA-N	PSEBCAMYGWGJMH	CC(C)=CCc1c2occ(-c3cc(O)c(O)cc3)c(=O)c2c(O)c2c1OC(C)(C)C=C2	CC(C)=CCc1c2occ(-c3cc(O)c(O)cc3)c(=O)c2c(O)c2c1OC(C)(C)C=C2	AURICULASIN	AURICULASIN;60297-37-2;Cudraisoflavone A;7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one;NSC285656;CHEMBL459129;DTXSID50418510;CHEBI:178564;HY-N2911;BDBM50442400;LMPK12050247;NSC 285656;NSC-285656;CS-0023510;7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2h,6h-pyrano[3,2-g]chromen-6-one;NCGC00384963-01!7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one;NCGC00384963-01	420.157288	3.402090000000004	both	nihnp	pluskal_nih_04P_E6_id
CAUANPLJFMVCHO-UHFFFAOYSA-N	CAUANPLJFMVCHO	COc1c(O)c(OC)cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C)C2C)c1	COc1c(O)c(OC)cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C)C2C)c1	Fragransin B2	Fragransin B2;(-)-di-de-Omethylgrandisin;CHEBI:175232;50393-98-1;4,4'-Dihydroxy-3,3',5,5'-tetramethoxy-7,7'-epoxylignan;4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol;NCGC00384974-01!4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol;NCGC00384974-01	404.183503	1.33312	positive	nihnp	pluskal_nih_04P_E6_id
BNWJOHGLIBDBOB-UHFFFAOYSA-N	BNWJOHGLIBDBOB	C=CCc1cc2c(OCO2)c(OC)c1	C=CCc1cc2c(OCO2)c(OC)c1	Myristicin	Myristicin;607-91-0;Myristicine;6-Allyl-4-methoxy-1,3-benzodioxole;4-Methoxy-6-(2-propenyl)-1,3-benzodioxole;5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene;1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-;Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-;CHEBI:68234;5-Allyl-2,3-(methylendioxy)anisole;6-allyl-4-methoxybenzo[d][1,3]dioxole;04PD6CT78W;4-Methoxy-6-[2-propenyl]-1,3-benzodioxole;DTXSID1025693;4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole;Myristicin (6CI);CCRIS 6782;HSDB 3516;EINECS 210-146-9;BRN 0166218;UNII-04PD6CT78W;4-methoxy-6-prop-2-enyl-1,3-benzodioxole;MFCD00133549;MYRISTICIN [MI];MYRISTICIN [HSDB];SCHEMBL68041;5-19-02-00631 (Beilstein Handbook Reference);MLS001065535;Myristicin, analytical standard;CHEMBL481044;DTXCID605693;HMS2270K14;HY-N2510;Tox21_200172;BDBM50242966;s3291;STK693140;6-allyl-4-methoxy-benzo-1,3-dioxole;AKOS005604763;CCG-208543;NCGC00091427-01;NCGC00091427-02;NCGC00257726-01;AC-34678;CAS-607-91-0;MS-23038;SMR000112534;1-Allyl-3-methoxy-4,5-methylenedioxybenzene;CS-0022781;FT-0672575;C10480;5-Allyl-1-methoxy-2,3-(methylenedioxy)-Benzene;4-methoxy-6-(prop-2-en-1-yl)-1,3-benzodioxole;Q414057;SR-01000838340;4-Methoxy-6-(2-propenyl)-1,3-benzodioxole, 9CI;5-ALLYL-1-METHOXY-2,3-METHYLENEDIOXYBENZENE;SR-01000838340-3;1-Methoxy-2,3-methylenedioxy-5-(2-propenyl)benzene;1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- (9CI);NCGC00091427-03!4-methoxy-6-prop-2-enyl-1,3-benzodioxole;NCGC00091427-03	192.078644	0.71046	missing	nihnp	pluskal_nih_04P_E7_id
WNANPKYNOALKIV-UHFFFAOYSA-N	WNANPKYNOALKIV	CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2	CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2	Nevskin	Nevskin;7-[(2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one;Episamarcandin;61490-17-3;SCHEMBL17085821;7-((2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl)methoxy)-2H-chromen-2-one;CHEBI:175980;7-[(2,6-dihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one;7-[(2,6-dihydroxy-2,5,5,8a-tetramethyl-decalin-1-yl)methoxy]chromen-2-one;NCGC00384968-01	400.224974	4.145260000000003	missing	nihnp	pluskal_nih_04P_E7_id
SYEZZRGTJNNHEL-WMZJFQQLSA-N	SYEZZRGTJNNHEL	CC(=CCOc1c2oc(=O)ccc2cc2c1occ2)CO	C/C(=C/COc1c2oc(=O)ccc2cc2c1occ2)CO	Trichoclin	Trichoclin;Z-trichoclin;CHEMBL487408;MEGxp0_001464;SCHEMBL19004128;NCGC00385617-01!9-[(Z)-4-hydroxy-3-methylbut-2-enoxy]furo[3,2-g]chromen-7-one;NCGC00385617-01	286.084124	2.4372400000000005	positive	nihnp	pluskal_nih_04P_E7_id
VSUOKLTVXQRUSG-ZFORQUDYSA-N	VSUOKLTVXQRUSG	O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4cc(O)c(O)cc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4cc(O)c(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Luteolin 7-glucuronide	Luteolin 7-glucuronide;29741-10-4;Luteolin 7-O-glucuronide;Luteolin-7-glucuronide;Luteolin-7-O-glucuronside;Cyanidenon-7-O-beta-D-glucuronic acid;Luteolin 7-O-beta-D-glucuronopyranoside;(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;CHEBI:18128;R4346D0X7P;luteolin 7-O-beta-D-glucosiduronic acid;2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid;Luteolin 7-O-beta-D-Glucuronide;C03515;UNII-R4346D0X7P;CHEMBL464224;MEGxp0_000794;SCHEMBL1279040;DTXSID50952181;BDBM226184;HY-N1463;AKOS032946035;Luteolin 7-O-beta-D-glucuronide (14);LUTEOLIN-7-.BETA.-D-GLUCURONIDE;MS-28490;CS-0016910;CYANIDENON-7-O-.BETA.-D-GLUCURONIC ACID;FLAVONE, 3',4',5,7-TETRAHYDROXY-, 7-.BETA.-D-GLUCOPYRANURONOSIDE;(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-4-OXO-4H-1-BENZOPYRAN-7-YL;2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-4-OXO-4H-1-BENZOPYRAN-7-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranuronosyloxy)-5-hydroxy-;beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl;GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-4-OXO-4H-1-BENZOPYRAN-7-YL, .BETA.-D-;NCGC00385624-01	462.079826	-1.9103900000000005	both	nihnp	pluskal_nih_04P_E7_id
HSSDDGQDMDJKGU-PWHKKFIBSA-N	HSSDDGQDMDJKGU	CC1CC(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(OC(=O)C=Cc3ccc(O)cc3)C(O)C2O)Cc2c1c(O)cc(O)c2	CC1CC(OC2OC(COC(=O)/C=C/c3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)Cc2c1c(O)cc(O)c2	NCGC00385630-01![6-[(5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	NCGC00385630-01![6-[(5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00385630-01	648.220677	1.2039199999999997	both	nihnp	pluskal_nih_04P_E7_id
ABOPTWOWDLNBOE-OEFNFJSWSA-N	ABOPTWOWDLNBOE	COc1c(C(OC2OC(CO)C(O)C(O)C2O)C(O)C(C)(C)O)cc2ccc(=O)oc2c1	COc1c(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C(C)(C)O)cc2ccc(=O)oc2c1	NCGC00385631-01!6-[2,3-dihydroxy-3-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7-methoxychromen-2-one	NCGC00385631-01!6-[2,3-dihydroxy-3-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7-methoxychromen-2-one;NCGC00385631-01	456.163162	-1.2546499999999987	both	nihnp	pluskal_nih_04P_E7_id
IPLJDPYEDULBAK-UHFFFAOYSA-N	IPLJDPYEDULBAK	C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O	C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O	Rutacultin	Rutacultin;31526-60-0;6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one;6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one;3-(1,1-Dimethyl-2-propenyl)-6,7-dimethoxy-2H-1-benzopyran-2-one;Coumarin, 3-(1,1-dimethylallyl)-6,7-dimethoxy-;SCHEMBL18397550;DTXSID00185422;CHEBI:174617;3-(1,1-Dimethylallyl)-6,7-dimethoxycoumarin;2H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propen-1-yl)-6,7-dimethoxy-;3-(1,1-Dimethyl-2-propenyl)-6,7-dimethoxy-2H-1-benzopyran-2-one, 9CI;NCGC00385637-01!6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one;NCGC00385637-01	274.120509	2.765740000000001	positive	nihnp	pluskal_nih_04P_E7_id
BDMACDVLTOBWFC-UHFFFAOYSA-N	BDMACDVLTOBWFC	O=C1Oc2c(c3c(CC(O)C(c4cc(O)c(O)cc4)O3)c(O)c2)C12c1c(O)cc(O)cc1OC2c1cc(O)c(O)cc1	O=C1Oc2c(c3c(CC(O)C(c4cc(O)c(O)cc4)O3)c(O)c2)C12c1c(O)cc(O)cc1OC2c1cc(O)c(O)cc1	NCGC00385638-01!2,2'-bis(3,4-dihydroxyphenyl)-3',4,5',6-tetrahydroxyspiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one	NCGC00385638-01!2,2'-bis(3,4-dihydroxyphenyl)-3',4,5',6-tetrahydroxyspiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one;NCGC00385638-01	574.111126	-1.89595	both	nihnp	pluskal_nih_04P_E7_id
JZBHUVGJBWDUSA-RECXWPGBSA-N	JZBHUVGJBWDUSA	COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(-c3cc(O)c(O)cc3)cc(=O)oc2c1	COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3cc(O)c(O)cc3)cc(=O)oc2c1	4-(3,4-Dihydroxyphenyl)-5-beta-D-glucopyranosyloxy-7-methoxycoumarin	4-(3,4-Dihydroxyphenyl)-5-beta-D-glucopyranosyloxy-7-methoxycoumarin;CHEMBL463401;MEGxp0_000949;ACon1_000996;NCGC00169775-01;4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;NCGC00169775-02!4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;NCGC00169775-02	462.116212	-1.6996899999999984	both	nihnp	pluskal_nih_04P_E8_id
AODBEDTXATXPNK-FCNYPLLVSA-N	AODBEDTXATXPNK	COc1c(O)ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)c1	COc1c(O)ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)c1	7-[(2-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-4',5-dihydroxy-3'-methoxyflavanone	7-[(2-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-4',5-dihydroxy-3'-methoxyflavanone;NCGC00385646-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;NCGC00385646-01	610.18977	-3.578069999999994	negative	nihnp	pluskal_nih_04P_E8_id
IIEIJMSDKBAFFP-UHFFFAOYSA-N	IIEIJMSDKBAFFP	COc1c(O)c(CC=C(C)C)c2oc(=O)ccc2c1	COc1c(O)c(CC=C(C)C)c2oc(=O)ccc2c1	Cedrelopsin	Cedrelopsin;19397-28-5;7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-2-one;SCHEMBL24075603;AKOS032949121;7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl) coumarin;NCGC00385654-01!7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-2-one;NCGC00385654-01	260.104859	2.5078400000000007	positive	nihnp	pluskal_nih_04P_E8_id
RVKRJABUQLMQNO-IPZRHRPYSA-N	RVKRJABUQLMQNO	COc1c(O)ccc2c1C(=O)c1c(cc(C)cc1O)C2C1OC(CO)C(O)C(O)C1O	COc1c(O)ccc2c1C(=O)c1c(cc(C)cc1O)[C@@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Homonataloin B	Homonataloin B;NCGC00385660-01!(10R)-2,8-dihydroxy-1-methoxy-6-methyl-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one;NCGC00385660-01	432.142032	-1.7272600000000002	both	nihnp	pluskal_nih_04P_E8_id
IFNFMIMLJKQPGW-ZQWAWDFXSA-N	IFNFMIMLJKQPGW	COc1cc(C2c3c(OC)c(O)c(OC)cc3C=C(C(=O)NCCc3ccc(O)cc3)C2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O	COc1cc([C@@H]2c3c(OC)c(O)c(OC)cc3C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O	C38H40N2O10	C38H40N2O10;(1R)-N,N'-Bis(4-hydroxyphenethyl)-1beta-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-7-hydroxy-1,2-dihydronaphthalene-2alpha,3-dicarboxamide;NCGC00385666-01!(1R,2S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide;NCGC00385666-01	684.268295	0.4334700000000032	both	nihnp	pluskal_nih_04P_E8_id
OIOAFLUQYGYCKL-UHFFFAOYSA-N	OIOAFLUQYGYCKL	COc1c2c(=O)cc(-c3ccccc3)oc2ccc1O	COc1c2c(=O)cc(-c3ccccc3)oc2ccc1O	5-Methoxy-6-hydroxyflavone	5-Methoxy-6-hydroxyflavone;6-Hydroxy-5-methoxyflavone;NCGC00385667-01!6-hydroxy-5-methoxy-2-phenylchromen-4-one;NCGC00385667-01	268.073559	2.340830000000001	positive	nihnp	pluskal_nih_04P_E8_id
YVCVYCSAAZQOJI-UHFFFAOYSA-N	YVCVYCSAAZQOJI	COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O	COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O	(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one	"(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;9-Hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one;NSC659374;NSC659375;""4'-O-demethylepipodophyllotoxin;4'-DMEP"";MLS006011462;SCHEMBL2077082;CHEMBL1514122;DTXSID70859981;CHEBI:182324;BCP18484;BBL033815;STL372993;AKOS025248010;NCGC00095300-01;NCGC00095300-02;5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;SMR002520339;VS-12291;FT-0618332;FT-0658938;A825142;A835156;""4-Demethyl-Podophyllotoxin;4'-O-demethylpodophyllotoxin"";16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0(3),?.0(1)(1),(1)?]hexadeca-1(9),2,7-trien-12-one;5-(4-hydroxy-3,5-dimethoxyphenyl)-9-hydroxy-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one;5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one;5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one;5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzouro[5,6-][1,3]benzodioxol-8-one;5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one;9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;9-Hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one;NCGC00095300-04!5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;NCGC00095300-04"	400.115818	-0.3699799999999999	negative	nihnp	pluskal_nih_04P_E9_id
NNPPLRJHBQPBAQ-UKRBZAIKSA-N	NNPPLRJHBQPBAQ	CCC(C)CC(C)CC(CO)CC(C)C=C(C)C=C(CC(C)C(=O)O)C(=O)O	CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O	Radiclonic acid	Radiclonic acid;49620-14-6;(2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid;2-(6-Hydroxymethyl-2,4,8,10-tetramethyl-2-dodecen-1-ylidene)-4-methylpentanedioic acid;CHEBI:181009;NCGC00347722-02	396.287574	5.151600000000005	both	nihnp	pluskal_nih_04P_E9_id
FIAAVMJLAGNUKW-UHFFFAOYSA-N	FIAAVMJLAGNUKW	O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	Vicenin 2	"Vicenin 2;Vicenin;5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;6,8-di-c-glucosylapigenin;6,8-di-C-glucosyl-4',5,7-trihydroxyflavone;Apigenin 6,8-di-C-glucoside;MEGxp0_000001;6,8-di-c-glucopyranosylapigenin;SCHEMBL22678703;Apigenin 6,8-di-glucopyranoside;HMS3343G12;BCP10896;FT-0775557;FT-0778284;NP-000002(10);""Vicenin 2;Vicenin2;Vicenin II;Apigenin-6,8-di-C-glycoside"";4H-1-Benzopyran-4-one, 6,8-di-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-;6,8-Di-b-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI;NCGC00385604-01"	594.15847	-3.7986	both	nihnp	pluskal_nih_04P_E9_id
KUNHZSKWJIXMCA-UHFFFAOYSA-N	KUNHZSKWJIXMCA	O=C(O)c1c(O)c2c(cc1)C(=O)c1ccccc1C2=O	O=C(O)c1c(O)c2c(cc1)C(=O)c1ccccc1C2=O	7400-93-3	7400-93-3;1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid;NSC37130;1-Hydroxy-2-carboxyanthrachinon;SCHEMBL11411791;DTXSID00913308;NSC-37130;STL512523;AKOS030488285;NCGC00385610-01	268.037173	1.1298399999999995	missing	nihnp	pluskal_nih_04P_E9_id
GVVXPMORGFYVOO-UHFFFAOYSA-N	GVVXPMORGFYVOO	COc1c(O)cc2CC3NCCc4c3c(c(OC)c(OC)c4)-c2c1	COc1c(O)cc2CC3NCCc4c3c(c(OC)c(OC)c4)-c2c1	Laurotetanine	"Laurotetanine;Litsoeine;Laurotetanin;1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolin-9-ol;128-76-7;(+)-Laurotetanine;Litsoene;NSC-106610;""NSC 106610; Litsoeine; (+)-Laurotetanine"";SCHEMBL905125;CHEMBL4090368;CHEBI:182323;NSC106610;9-Hydroxy-1,2,10-trimethoxynoraporphine;6a.alpha.-Noraporphin-9-ol,2,10-trimethoxy-;6aalpha 1,2,10-Trimethoxy--Noraporphin-9-ol;4H-Dibenzo[de, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-;NCGC00385613-01!1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol;4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-5-ol;NCGC00385613-01"	327.147058	0.43411	positive	nihnp	pluskal_nih_04P_E9_id
PIYCCGIPUXJHIW-UHFFFAOYSA-N	PIYCCGIPUXJHIW	CC(O)C(O)c1ccc(O)cc1	CC(O)C(O)c1ccc(O)cc1	p-hydroxyphenylpropylene glycol	p-hydroxyphenylpropylene glycol;SCHEMBL15240610;CHEBI:192580;1-(4-Hydroxyphenyl)-1,2-propanediol;1-(4-HYDROXYPHENYL)PROPANE-1,2-DIOL;NCGC00385614-01	168.078644	0.28928	missing	nihnp	pluskal_nih_04P_E9_id
AFQWYRUBZJYCIF-UHFFFAOYSA-N	AFQWYRUBZJYCIF	COc1cc(-c2c(OC)c(=O)c3c(o2)c(OC)c(OC)cc3OC)cc(OC)c1OC	COc1cc(-c2c(OC)c(=O)c3c(o2)c(OC)c(OC)cc3OC)cc(OC)c1OC	21634-52-6	"21634-52-6;Hibiscetin heptamethyl ether;3',4',5',3,5,7,8-Heptamethoxyflavone;3,5,7,8,3',4',5'-Heptamethoxyflavone;Conyzatin dimethyl ether;3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one;SCHEMBL16894627;CHEBI:182687;HY-N1785;LMPK12113278;AKOS022184787;CS-0017638;A878984;B0005-174594;""3',4',5',3,5,7,8-Heptamethoxyflavone; Hibiscetin heptamethyl ether"";NCGC00385661-01!3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one;NCGC00385661-01"	432.142032	0.3747800000000012	positive	nihnp	pluskal_nih_04P_E9_id
IQWXFMQSQNSHKI-UHFFFAOYSA-N	IQWXFMQSQNSHKI	COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1	COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1	5,6,2'-Trimethoxyflavone	5,6,2'-Trimethoxyflavone;16266-97-0;2',5,6-trimethoxyflavone;5,6-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one;5,6-DIMETHOXY-2-(2-METHOXYPHENYL)CHROMEN-4-ONE;2',5,6-Trimethoxyflavon;5,6,2?-Trimethoxyflavone;SCHEMBL4737927;CHEBI:174991;DTXSID901206298;LMPK12110086;DA-09605;XT161926;FT-0712215;5,6-Dimethoxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one;NCGC00385662-01	312.099774	2.19002	positive	nihnp	pluskal_nih_04P_E9_id
UYJAYWZGEZOHRU-UHFFFAOYSA-N	UYJAYWZGEZOHRU	Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1	Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1	Centrolobol	"Centrolobol;98119-94-9;4-[5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol;1,7-Bis(4-hydroxyphenyl)-3-heptanol;""Benzenepentanol, 4-hydroxy-alpha-[2-(4-hydroxyphenyl)ethyl]-, (R)-; (alphaR)-4-Hydroxy-alpha-[2-(4-hydroxyphenyl)ethyl]benzenepentanol; (-)-Centrolobol; Centrolobol, (-)-"";(+/-)-Centrolobol;3-Heptanol, 1,7-bis(p-hydroxyphenyl)-, (R)-(-)-;MEGxp0_000309;CHEMBL3342747;ACon1_000615;DTXSID00873812;1,7-bis-(4-hydroxyphenyl)-3-heptanol;NCGC00168910-01;BRD-A45405793-001-01-4;NCGC00168910-02"	300.172545	2.770060000000001	negative	nihnp	pluskal_nih_04P_E10_id
BZXULYMZYPRZOG-UHFFFAOYSA-N	BZXULYMZYPRZOG	COc1c(O)cc(-c2c(OC)c(=O)c3c(cc(O)c(OC)c3O)o2)cc1	COc1c(O)cc(-c2c(OC)c(=O)c3c(cc(O)c(OC)c3O)o2)cc1	Centaureidin	"Centaureidin;17313-52-9;Desmethoxycentaureidine;5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone;NSC-106969;5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one;CHEMBL77552;MLS002701956;CHEBI:69356;5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one;548R7290J9;4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-;centaureidine;UNII-548R7290J9;NSC106969;NSC 106969;SCHEMBL9953;cid_5315773;DTXSID50169530;BCP31517;BDBM50064891;LMPK12113000;MFCD09752779;ZINC03871987;quercetagetin 3,6,4'-trimethyl ether;SMR001565538;6-hydroxyquercetin 3,6,4''-trimethyl ether;5,7,3''-trihydroxy-3,6-4''-trimethoxyflavone;Q5059026;""Desmethoxycentaureidine;5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone"";5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6-dimethoxy-chromen-4-one;5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one;NCGC00385612-01!5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one;NCGC00385612-01"	360.084517	-0.0804100000000002	both	nihnp	pluskal_nih_04P_E10_id
AZEASYGWRLHADI-UHFFFAOYSA-N	AZEASYGWRLHADI	C=CC(OC(C)=O)c1cc(OC)c(OC(=O)C(C)C)cc1	C=CC(OC(C)=O)c1cc(OC)c(OC(=O)C(C)C)cc1	NSC674130	NSC674130;CHEMBL1975034;[4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] 2-methylpropanoate;NSC-674130;NCI60_026273;4-(1-Acetyloxypropen-2-yl-)-2-methoxyphenylisobutyrat;Isobutyric acid 2-methoxy-4-[1-(acetyloxy)-2-propenyl]phenyl ester;NCGC00385620-01	292.131074	2.06727	positive	nihnp	pluskal_nih_04P_E10_id
XXKWBXGHSBIVHQ-ALLCIABXSA-N	XXKWBXGHSBIVHQ	COc1c2C(=O)c3ccccc3C(=O)c2cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1CO	COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO	Damnacanthol3-O-primeveroside	Damnacanthol3-O-primeveroside;NCGC00385621-01!2-(hydroxymethyl)-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione;NCGC00385621-01	578.163556	-3.593469999999997	both	nihnp	pluskal_nih_04P_E10_id
RMHWAEFAOBGGBH-GLRBGJJXSA-N	RMHWAEFAOBGGBH	CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(OC(=O)C=Cc2ccc(O)cc2)C1OC(=O)C=Cc1ccc(O)cc1	C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1	3'',4''-Di-O-p-coumaroylafzelin	3'',4''-Di-O-p-coumaroylafzelin;166321-99-9;[(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;2-(4-Hydroxyphenyl)-5,7-dihydroxy-3-[3-O,4-O-bis[3-(4-hydroxyphenyl)acryloyl]-alpha-L-rhamnopyranosyloxy]-4H-1-benzopyran-4-one;3-[3-O,4-O-Bis(4-hydroxy-trans-cinnamoyl)-alpha-L-rhamnopyranosyloxy]-5,7,4'-trihydroxyflavone;NCGC00385628-01![(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00385628-01	724.179206	1.93047	both	nihnp	pluskal_nih_04P_E10_id
CZVGIALASULOAU-VOTSOKGWSA-N	CZVGIALASULOAU	COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(C=CCO)c1	COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(/C=C/CO)c1	CHEBI:182778	CHEBI:182778;(E)-3-[3-methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]prop-2-en-1-ol;NCGC00385635-01!(E)-3-[3-methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]prop-2-en-1-ol;NCGC00385635-01	388.188589	1.31503	positive	nihnp	pluskal_nih_04P_E10_id
QVXXLWMUTXHCGR-XBRZVJLKSA-N	QVXXLWMUTXHCGR	COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc(OC)c1OC	COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1OC	DTXSID301105393	DTXSID301105393;289915-88-4;7-[(6-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-3',4',5'-trimethoxyflavone;7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one;NCGC00385640-01!5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one;NCGC00385640-01	652.200335	-2.998699999999996	both	nihnp	pluskal_nih_04P_E10_id
YLHOHANRUSKHKO-UHFFFAOYSA-N	YLHOHANRUSKHKO	CCCC(O)C(O)C1CC(OC)=CC(=O)O1	CCCC(O)C(O)C1CC(OC)=CC(=O)O1	LL-P880beta	LL-P880beta;41164-59-4;6-(1,2-Dihydroxypentyl)-4-methoxy-5,6-dihydropyran-2-one;2-(1,2-dihydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one;6-(1,2-Dihydroxypentyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one;7-Hydroxy pestalotin;LL-P880-beta;MEGxm0_000402;ACon1_002332;DTXSID90961474;CHEBI:181071;NCGC00169946-01;2H-Pyran-2-one, 6-(1,2-dihydroxypentyl)-5,6-dihydro-4-methoxy-, (6S-(6R*(1R*,2S*)))-;NCGC00169946-02!2-(1,2-dihydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one;NCGC00169946-02	230.115424	0.3540999999999999	positive	nihnp	pluskal_nih_04P_E11_id
LUIGTZGBXWZJAX-UHFFFAOYSA-N	LUIGTZGBXWZJAX	C=CCCCCCCCCCCCC(O)CC(CO)OC(C)=O	C=CCCCCCCCCCCCC(O)CC(CO)OC(C)=O	Avocadene 2-acetate	Avocadene 2-acetate;1,4-dihydroxyheptadec-16-en-2-yl acetate;CHEBI:168877;DTXSID301285357;LMFA05000641;16-Heptadecene-1,2,4-triol, 2-acetate;NCGC00385642-01!1,4-dihydroxyheptadec-16-en-2-yl acetate;51352-69-3;NCGC00385642-01	328.26136	4.138500000000002	missing	nihnp	pluskal_nih_04P_E11_id
NRQJFEDEWHTAPZ-UGUGPVJNSA-N	NRQJFEDEWHTAPZ	O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	CHEMBL3236509	CHEMBL3236509;SCHEMBL6764021;BDBM50004197;1,3,4,6-Tetra-O-galloyl-D-glucose;1,3,4,6-tetra-o-galloyl-beta-d-glucose;1,3,4,6-Tetra-O-galloyl-.beta.-D-glucopyranose;[(2R,3R,4R,5R,6S)-5-hydroxy-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00385650-01![(2R,3R,4R,5R,6S)-5-hydroxy-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00385650-01	788.107223	-5.063159999999993	both	nihnp	pluskal_nih_04P_E11_id
NYPFHMYOQFDZQG-UHFFFAOYSA-N	NYPFHMYOQFDZQG	CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O	CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O	NCGC00385656-01!9-(1H-indol-3-ylmethyl)-6,12-dimethyl-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone	NCGC00385656-01!9-(1H-indol-3-ylmethyl)-6,12-dimethyl-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone;NCGC00385656-01	484.243418	-1.007929999999993	both	nihnp	pluskal_nih_04P_E11_id
DXAGBMWERLPHQP-YBOAYWMSSA-N	DXAGBMWERLPHQP	O=C(O)C1=CC(O)C(O)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)C1	O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)C1	NCGC00385665-01!(3R,4R,5R)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid	NCGC00385665-01!(3R,4R,5R)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid;NCGC00385665-01	630.085699	-3.599719999999996	negative	nihnp	pluskal_nih_04P_E11_id
XMWOVKVFIVCVPN-XNTDXEJSSA-N	XMWOVKVFIVCVPN	CC(=O)OCC(=CC(=O)O)CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C	CC(=O)OC/C(=C/C(=O)O)CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C	CHEBI:181615	CHEBI:181615;(E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid;(E)-3-(acetyloxymethyl)-5-(2-ormyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid;NCGC00385669-01!(E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid;NCGC00385669-01	392.219889	3.2893000000000017	both	nihnp	pluskal_nih_04P_E11_id
YASDXQQLKVMDLE-UHFFFAOYSA-N	YASDXQQLKVMDLE	CC(=O)NCCCCCCCCCC(C)(C)O	CC(=O)NCCCCCCCCCC(C)(C)O	N-(10-hydroxy-10-methylundecyl)acetamide	N-(10-hydroxy-10-methylundecyl)acetamide;CHEBI:182538;NCGC00385670-01!N-(10-hydroxy-10-methylundecyl)acetamide;NCGC00385670-01	243.219829	3.014200000000002	positive	nihnp	pluskal_nih_04P_E11_id
XVYHBBAKYWDFRE-UHFFFAOYSA-N	XVYHBBAKYWDFRE	O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	NCGC00380483-01!2-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-yl]-1,8,10-trihydroxy-6-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one	NCGC00380483-01!2-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-yl]-1,8,10-trihydroxy-6-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one;NCGC00380483-02	850.232029	-5.613949999999985	both	nihnp	pluskal_nih_04P_E12_id
BRRNOCJIAXDCCX-UHFFFAOYSA-N	BRRNOCJIAXDCCX	CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1	CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1	NSC685590	NSC685590;NSC-685590;CHEMBL171896;Isophysodic acid;SCHEMBL19004129;BDBM50056918;4,6-Dihydroxy-3-(6-hydroxy-1-oxo-3-pentyl-1H-2-benzopyran-8-yloxy)-2-pentyl-benzoic acid;4,6-Dihydroxy-3-(6-hydroxy-1-oxo-3-pentyl-1H-isochromen-8-yloxy)-2-pentyl-benzoic acid;4,6-dihydroxy-3-(6-hydroxy-1-oxo-3-pentyl-isochromen-8-yl)oxy-2-pentyl-benzoic acid;NCGC00385623-01!4,6-dihydroxy-3-(6-hydroxy-1-oxo-3-pentylisochromen-8-yl)oxy-2-pentylbenzoic acid;NCGC00385623-01	470.194068	3.860990000000003	both	nihnp	pluskal_nih_04P_E12_id
OLLIISPFUQXHLB-WXLOFIPBSA-N	OLLIISPFUQXHLB	COc1ccc(-c2coc3c(ccc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c3OC)c2=O)cc1	COc1ccc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c3OC)c2=O)cc1	NCGC00385636-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one	NCGC00385636-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one;NCGC00385636-01	592.179206	-2.174979999999996	both	nihnp	pluskal_nih_04P_E12_id
NCHVDWWMGYMNEG-ZAJAATJQSA-N	NCHVDWWMGYMNEG	CC=CC=CC=CC1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1	C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1	NCGC00385712-01	NCGC00385712-01	447.144865	2.5144	both	nihnp	pluskal_nih_04P_E12_id
UQFQODVSORPELA-UHFFFAOYSA-N	UQFQODVSORPELA	COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O	COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O	NCGC00385778-01!5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one	NCGC00385778-01!5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one;NCGC00385778-01	370.141638	1.5510199999999998	negative	nihnp	pluskal_nih_04P_E12_id
JPGYRFJJNVYGPI-UHFFFAOYSA-N	JPGYRFJJNVYGPI	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO	MEGxm0_000295	MEGxm0_000295;ACon0_000679;ACon1_000567;CHEBI:182810;NCGC00168955-01;[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate;NCGC00168955-03![3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate;NCGC00168955-03	554.330227	-0.3189999999999976	both	nihnp	pluskal_nih_04P_G2_id
VNBPNPCSBYXRNC-UHFFFAOYSA-N	VNBPNPCSBYXRNC	CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1	CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1	MEGxm0_000221	MEGxm0_000221;ACon0_000649;ACon1_000414;NCGC00169102-01;2-[5-[2-[2-[5-[2-[2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid;NCGC00169102-02	768.465992	5.932200000000005	both	nihnp	pluskal_nih_04P_G2_id
PVHUKALHRBPQNM-BSWSSELBSA-N	PVHUKALHRBPQNM	CCCC=CC=CC(CCC(=O)OC)C(CO)C(=O)O	CCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O	(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid	(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid;CHEBI:181258;NCGC00380108-02	284.162374	2.1614	negative	nihnp	pluskal_nih_04P_G2_id
WHXAHEFPHFIHPO-UHFFFAOYSA-N	WHXAHEFPHFIHPO	COc1c2oc3cccc(O)c3c(=O)c2c(O)c2c1OC1(C)CCCC2O1	COc1c2oc3cccc(O)c3c(=O)c2c(O)c2c1OC1(C)CCCC2O1	NCGC00380784-01!	NCGC00380784-01!;NCGC00380784-01	370.105253	1.8549	missing	nihnp	pluskal_nih_04P_G2_id
AAUZPDAUBFXASQ-UHFFFAOYSA-N	AAUZPDAUBFXASQ	CC(C)=CCCC(C)(O)C(O)CO	CC(C)=CCCC(C)(O)C(O)CO	3,7-DIMETHYLOCT-6-ENE-1,2,3-TRIOL	3,7-DIMETHYLOCT-6-ENE-1,2,3-TRIOL;65180-52-1;DTXSID80515465;3,7-Dimethyl-6-octene-1,2,3-triol;NCGC00380785-01	188.141244	0.837	missing	nihnp	pluskal_nih_04P_G2_id
NFAWEPOBHKEHPO-ZHACJKMWSA-N	NFAWEPOBHKEHPO	COc1cc(O)cc(C=Cc2ccccc2)c1CC=C(C)C	COc1cc(O)cc(/C=C/c2ccccc2)c1CC=C(C)C	Longistylin C	"Longistylin C;64125-60-6;Longistyline C;3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol;LongistylinC;Phenol, 3-methoxy-4-(3-methyl-2-butenyl)-5-(2-phenylethenyl)-, (E)-;CHEMBL445702;SCHEMBL6232761;""3-Methoxy-4-(3-methyl-2-buten-1-yl)-5-[(1E)-2-phenylethenyl]phenol; Longistyline C"";CHEBI:169155;DTXSID201317571;AKOS032948852;NCGC00380786-01!3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol;NCGC00380786-01"	294.16198	3.9909500000000033	missing	nihnp	pluskal_nih_04P_G2_id
DYGXSHBNTGWENQ-KFRXTZHZSA-N	DYGXSHBNTGWENQ	CCCCCCCCCCCCCCC=CC(=O)NC1C(OC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CC(O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O	CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	NCGC00380787-01	NCGC00380787-01	858.447382	0.2457800000000057	both	nihnp	pluskal_nih_04P_G2_id
IWINXMWZYVGFKC-JHLWKMQHSA-N	IWINXMWZYVGFKC	CC(=O)C=C(O)C=Cc1ccc(O)cc1	CC(=O)/C=C(O)/C=C/c1ccc(O)cc1	MEGxp0_001753	MEGxp0_001753;ACon1_001193;NCGC00169588-01;(3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one;NCGC00169588-02	204.078644	1.91918	negative	nihnp	pluskal_nih_04P_G3_id
RYFZBPVMVYTEKZ-UHFFFAOYSA-N	RYFZBPVMVYTEKZ	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12	NSC351976	"NSC351976;MEGxm0_000121;SCHEMBL2039877;ACon0_001418;ACon1_002338;CHEBI:182578;BCP24252;AKOS032947322;NSC-351976;3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;A-64706;BRD-A54235292-001-01-9;""Cyclo-L-Trp-L-Pro;cyclo-L-tryptophanyl-L-proline;cyclo-(Trp-Pro) pound>>Cyclo(L-Pro-L-Trp)"";NCGC00169940-02!3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;NCGC00169940-02"	283.132077	0.7166699999999993	positive	nihnp	pluskal_nih_04P_G3_id
OEWCQSJKSNWJTH-UHFFFAOYSA-N	OEWCQSJKSNWJTH	COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1	COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1	Dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate	Dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate;DTXSID10904207;CHEBI:183440;NCGC00380708-03;Dimethyl 2,4-bis(4-hydroxyphenyl)-1,3-cyclobutanedicarboxylate;1,3-DIMETHYL 2,4-BIS(4-HYDROXYPHENYL)CYCLOBUTANE-1,3-DICARBOXYLATE;2alpha,4beta-Bis(4-hydroxyphenyl)cyclobutane-1alpha,3beta-dicarboxylic acid dimethyl ester;NCGC00380708-02	356.125988	1.5229599999999996	missing	nihnp	pluskal_nih_04P_G3_id
APGIPIWYVRPJKL-REWPJTCUSA-N	APGIPIWYVRPJKL	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)OC2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4C32)cc1	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4[C@@H]32)cc1	Dethiosecoemestrin	Dethiosecoemestrin;104799-51-1;[(1S,14S)-5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl] 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate;DTXSID50146745;Benzoic acid, 3-(5-formyl-2-hydroxyphenoxy)-4-methoxy-, 1,2,3,4,5a,6-hexahydro-2-methyl-1,3,4-trioxooxepino(3',4':4,5)pyrrolo(1,2-a)pyrazin-6-yl ester, (5aS-cis)-;NCGC00380792-01![(5aS,6S)-2-methyl-1,3,4-trioxo-5a,6-dihydrooxepino[1,2]pyrrolo[4,5-c]pyrazin-6-yl] 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate;NCGC00380792-01	532.111795	0.0930399999999997	both	nihnp	pluskal_nih_04P_G3_id
YGVHOSGNOYKRIH-GSEKWTCCSA-N	YGVHOSGNOYKRIH	O=C(O)CC1C(=O)OC2C(COC(=O)c3cc(O)c(O)c(O)c3)OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c4c3C1C(O)C(=O)O4)C2OC(=O)c1cc(O)c(O)c(O)c1	O=C(O)C[C@@H]1C(=O)O[C@@H]2C(COC(=O)c3cc(O)c(O)c(O)c3)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1	NCGC00380947-01	NCGC00380947-01	956.113096	-5.804569999999987	positive	nihnp	pluskal_nih_04P_G3_id
UPTPSJJNEWBOBD-UHFFFAOYSA-N	UPTPSJJNEWBOBD	COc1c2c(=O)cc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)oc2cc(O)c1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O	COc1c2c(=O)cc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)oc2cc(O)c1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O	[4,5-diacetyloxy-6-[7-hydroxy-5-methoxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-3-yl] acetate	[4,5-diacetyloxy-6-[7-hydroxy-5-methoxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-3-yl] acetate;ACon1_002126;CHEBI:181150;NCGC00179806-01;BRD-A20485434-001-01-0;NCGC00179806-02	704.19525	-1.1311899999999966	both	nihnp	pluskal_nih_04P_G4_id
QQDLPJHEFJKVHT-MJRVOHGCSA-N	QQDLPJHEFJKVHT	O=C(O)C1OC(Oc2c(O)c(-c3ccccc3)c(O)cc2-c2ccccc2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2c(O)c(-c3ccccc3)c(O)cc2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	Echoside C	Echoside C;CHEMBL3120853;ACon1_001586;NCGC00180352-01;BRD-K86181380-001-01-8;NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;NCGC00180352-03	454.126382	-0.4444699999999997	both	nihnp	pluskal_nih_04P_G4_id
LOXLRESYSNWIMK-DUXPYHPUSA-N	LOXLRESYSNWIMK	CC(O)CCC(C=CCCC(=O)O)OC1OC(CO)C(O)C(O)C1O	CC(O)CCC(/C=C/CCC(=O)O)OC1OC(CO)C(O)C(O)C1O	NCGC00380956-01!(E)-9-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-4-enoic acid	NCGC00380956-01!(E)-9-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-4-enoic acid;NCGC00380956-01	364.173332	-1.2464999999999986	negative	nihnp	pluskal_nih_04P_G4_id
AVVJEAPNVWBPQC-UHFFFAOYSA-N	AVVJEAPNVWBPQC	COC(=O)c1c(O)cc(C)cc1Oc1c(C(=O)O)cc(O)cc1OC	COC(=O)c1c(O)cc(C)cc1Oc1c(C(=O)O)cc(O)cc1OC	SCHEMBL847278	SCHEMBL847278;MEGxm0_000428;ACon0_000919;NCGC00381013-01!5-hydroxy-2-(3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)-3-methoxybenzoic acid;NCGC00381013-01	348.084517	0.2157399999999998	both	nihnp	pluskal_nih_04P_G4_id
XIDNFNLBSAQIMG-UHFFFAOYSA-N	XIDNFNLBSAQIMG	CCCC(O)CC1CC2OC2C2OC2C(Cl)C(C)(C)C(=O)O1	CCCC(O)CC1CC2OC2C2OC2C(Cl)C(C)(C)C(=O)O1	NCGC00381042-01	NCGC00381042-01	332.139052	2.0214	missing	nihnp	pluskal_nih_04P_G4_id
OCJYICPEXFGZLF-UHFFFAOYSA-N	OCJYICPEXFGZLF	CC(=O)OC(C)(C)C1Oc2c(cc3ccc(=O)oc3c2)C1OC(=O)CC(C)C	CC(=O)OC(C)(C)C1Oc2c(cc3ccc(=O)oc3c2)C1OC(=O)CC(C)C	NCGC00347705-02![2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate	NCGC00347705-02![2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate;NCGC00347705-02	388.152203	3.480450000000002	missing	nihnp	pluskal_nih_04P_G5_id
HJDODWXISWRQIF-UHFFFAOYSA-N	HJDODWXISWRQIF	COc1c(OC)cc2c(c1)OCC1Oc3c(ccc4c3C3C(O4)C3(C)C)C(=O)C21O	COc1c(OC)cc2c(c1)OCC1Oc3c(ccc4c3C3C(O4)C3(C)C)C(=O)C21O	NCGC00347725-02!	NCGC00347725-02!;NCGC00347725-02	410.136553	0.3359199999999996	positive	nihnp	pluskal_nih_04P_G5_id
PGRWPWIGJLNDHN-UHFFFAOYSA-N	PGRWPWIGJLNDHN	CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	NCGC00380958-01!2-[[2-[2-[2-[2-[[2-[2-(2-hydroxypropanoylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-3-methylbutanoic acid	NCGC00380958-01!2-[[2-[2-[2-[2-[[2-[2-(2-hydroxypropanoylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-3-methylbutanoic acid;NCGC00380958-01	758.431338	1.0823000000000085	both	nihnp	pluskal_nih_04P_G5_id
QEGXBXBKQLQOHP-HSZKHKTISA-N	QEGXBXBKQLQOHP	CC(C)CCCCCCC(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CC(C)CCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	CHEBI:182925	CHEBI:182925;[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate;NCGC00380959-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate;NCGC00380959-01	496.251977	-1.8496999999999968	both	nihnp	pluskal_nih_04P_G5_id
VVUAHGLHHLVKDR-UHFFFAOYSA-N	VVUAHGLHHLVKDR	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO	CHEBI:143753	CHEBI:143753;NCGC00381058-01![3-hydroxy-1-[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl]oxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate;NCGC00381058-01	740.455821	1.314200000000003	both	nihnp	pluskal_nih_04P_G5_id
NORHBOUZICGKOK-UHFFFAOYSA-N	NORHBOUZICGKOK	O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1	O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1	1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one	1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one;NCGC00381065-01	314.151809	2.221450000000001	negative	nihnp	pluskal_nih_04P_G5_id
WLSOGIGMSWCVID-UHFFFAOYSA-N	WLSOGIGMSWCVID	COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1c(OC)c(O)c2C(=O)OC(C)C(O)c2c1	COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1c(OC)c(O)c2C(=O)OC(C)C(O)c2c1	MEGxm0_000411	MEGxm0_000411;MEGxm0_000521;ACon0_000974;ACon1_001161;ACon1_002318;NCGC00169618-01;NCGC00169618-02;BRD-A67464014-001-01-7;BRD-A67464014-001-02-5;6-[(6,8-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-4-yl)oxy]-4,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one;NCGC00169618-03	462.116212	-0.9013999999999992	both	nihnp	pluskal_nih_04P_G6_id
ZUEKQPJBVORAFH-UHFFFAOYSA-N	ZUEKQPJBVORAFH	COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1	COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1	Chaetoxanthone B	Chaetoxanthone B;CHEBI:65612;7-hydroxy-9-methoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one;CHEMBL527064;DTXSID601121211;NCGC00380967-01!;Q27134078;1052639-25-4;3,4,5,6-Tetrahydro-7-hydroxy-9-methoxy-2-methyl-2,6-epoxy-2H,8H-oxocino[3,2-b]xanthen-8-one;NCGC00380967-01	354.110338	2.6117100000000004	positive	nihnp	pluskal_nih_04P_G6_id
ZIMOUPHGHTXJRD-UHFFFAOYSA-N	ZIMOUPHGHTXJRD	CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(O)CCC(C)C	CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(O)CCC(C)C	NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid	NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid;NCGC00380970-01	417.272653	2.2536	both	nihnp	pluskal_nih_04P_G6_id
WTLZPZUWOZQDLR-UHFFFAOYSA-N	WTLZPZUWOZQDLR	COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(C(=O)O)cc(O)cc1O	COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(C(=O)O)cc(O)cc1O	MEGxm0_000193	MEGxm0_000193;ACon0_000966;2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methyl-benzoyl)-3,5-dihydroxy-benzoic acid;NCGC00381015-01!2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoic acid;NCGC00381015-01	385.996008	1.2879400000000008	negative	nihnp	pluskal_nih_04P_G6_id
NXAFAINHPNBMLG-UHFFFAOYSA-N	NXAFAINHPNBMLG	CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1	CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1	SCHEMBL19004034	SCHEMBL19004034;CHEBI:181024;8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one;NCGC00381021-01!8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one;NCGC00381021-01	426.204239	4.217500000000006	both	nihnp	pluskal_nih_04P_G6_id
HGHSJJSYVZPIAW-NWMIEQKASA-N	HGHSJJSYVZPIAW	CC(C)(O)C1Oc2c(cc3ccc(=O)oc3c2)C1OC1OC(CO)C(O)C(O)C1O	CC(C)(O)C1Oc2c(cc3ccc(=O)oc3c2)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2-(2-hydroxypropan-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one	2-(2-hydroxypropan-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one;CHEBI:182218;2-(2-hydroxypropan-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrouro[3,2-g]chromen-7-one;NCGC00381030-01	424.136947	-0.8631500000000005	negative	nihnp	pluskal_nih_04P_G6_id
HAMNKHJHOZJTEE-AATRIKPKSA-N	HAMNKHJHOZJTEE	CC(O)C(O)C=Cc1cccc(=O)o1	CC(O)C(O)/C=C/c1cccc(=O)o1	NCGC00381033-01!6-[(E)-3,4-dihydroxypent-1-enyl]pyran-2-one	NCGC00381033-01!6-[(E)-3,4-dihydroxypent-1-enyl]pyran-2-one;NCGC00381033-01	196.073559	1.23988	missing	nihnp	pluskal_nih_04P_G6_id
LZXXRASHAINSDN-XEHIIEKUSA-N	LZXXRASHAINSDN	CC(C)(OC1OC(CO)C(O)C(O)C1O)C(OC(=O)C=Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate	[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate;NCGC00347764-02	710.2422	-3.199839999999992	both	nihnp	pluskal_nih_04P_G7_id
OVASVJPBDPJABT-UHFFFAOYSA-N	OVASVJPBDPJABT	CC1NC(=O)c2c1c(O)cc(O)c2	CC1NC(=O)c2c1c(O)cc(O)c2	CHEBI:181288	CHEBI:181288;4,6-Dihydroxy-3-methyl-2,3-dihydroisoindol-1-one;NCGC00380974-01!4,6-dihydroxy-3-methyl-2,3-dihydroisoindol-1-one;NCGC00380974-01	179.058243	-0.13204	negative	nihnp	pluskal_nih_04P_G7_id
QPSHETAOAVLQIF-AYGDVHJDSA-N	QPSHETAOAVLQIF	COc1c(C)c(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1	COc1c(C)c(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1	74145-78-1	74145-78-1;2H-Pyran-2-one, 4-methoxy-3-methyl-6-[7-methyl-8-(tetrahydro-3,4-dihydroxy-2,4,5-trimethyl-2-furanyl)-1,3,5,7-octatetraenyl]-, [2R-[2alpha(1E,3E,5E,7E),3beta,4alpha,5alpha]]-;Citreoviridin 1b;DTXSID601017733;NCGC00380977-01!6-[(1E,3E,5E,7E)-8-[(2R,3S,4S,5S)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one;NCGC00380977-01	402.204239	3.646080000000003	positive	nihnp	pluskal_nih_04P_G7_id
SRWIKMXYWZSPJL-UHFFFAOYSA-N	SRWIKMXYWZSPJL	O=C(O)CCCCCCCC(O)C(O)C(=O)O	O=C(O)CCCCCCCC(O)C(O)C(=O)O	NCGC00380978-01	NCGC00380978-01	248.125988	0.6080999999999999	negative	nihnp	pluskal_nih_04P_G7_id
PDUNPLZHIQQDAD-UHFFFAOYSA-N	PDUNPLZHIQQDAD	COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O	COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O	CHEBI:181986	CHEBI:181986;NCGC00380980-02;Methyl 3-(3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoate;NCGC00380980-01!methyl 3-(3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoate;NCGC00380980-01	464.169584	1.5807499999999994	both	nihnp	pluskal_nih_04P_G7_id
CXFDTBRNJQYDLK-UHFFFAOYSA-N	CXFDTBRNJQYDLK	COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC	COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC	[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate	[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate;CHEBI:182603;NCGC00381018-01	360.105647	-3.0758399999999986	negative	nihnp	pluskal_nih_04P_G7_id
YWEIWRDWTNXMJK-UHFFFAOYSA-N	YWEIWRDWTNXMJK	COc1c(C(O)CO)c(O)c2C(=O)CCC(O)c2c1	COc1c(C(O)CO)c(O)c2C(=O)CCC(O)c2c1	NCGC00381028-01!7-(1,2-dihydroxyethyl)-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one	NCGC00381028-01!7-(1,2-dihydroxyethyl)-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one;NCGC00381028-01	268.094688	-0.65255	missing	nihnp	pluskal_nih_04P_G7_id
XJOBKBUGVMLSEJ-UHFFFAOYSA-N	XJOBKBUGVMLSEJ	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2OC)c(OC)cc(O)c1	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2OC)c(OC)cc(O)c1	Monomethylsulochrin	Monomethylsulochrin;10056-14-1;methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate;5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-benzoic acid, methyl ester;MLS004256137;CHEMBL61100;MEGxm0_000131;ACon0_000927;ACon1_000924;NCGC00169225-01;SMR003081022;BRD-K01160025-001-01-5;5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid methyl ester;NCGC00169225-02!methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate;NCGC00169225-02	346.105253	0.3725399999999997	both	nihnp	pluskal_nih_04P_G8_id
TZCDAGMXXYRIKO-UHFFFAOYSA-N	TZCDAGMXXYRIKO	CC(C)C(=O)OC1c2c(cc3oc(=O)ccc3c2)OC1C(C)(C)OC(=O)C(C)C	CC(C)C(=O)OC1c2c(cc3oc(=O)ccc3c2)OC1C(C)(C)OC(=O)C(C)C	[2-[2-(2-methylpropanoyloxy)propan-2-yl]-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate	[2-[2-(2-methylpropanoyloxy)propan-2-yl]-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate;NCGC00347636-02	402.167853	3.7264500000000025	positive	nihnp	pluskal_nih_04P_G8_id
XAOSFOYYQINANH-UHFFFAOYSA-N	XAOSFOYYQINANH	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)OC2C=COC=C3C2N2C(=O)C4(OC)SSSSC2(C(=O)N4C)C3O)cc1	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)OC2C=COC=C3C2N2C(=O)C4(OC)SSSSC2(C(=O)N4C)C3O)cc1	NCGC00380983-01!	NCGC00380983-01!;NCGC00380983-01	692.026294	1.73134	both	nihnp	pluskal_nih_04P_G8_id
VTTCGBFKWPZDFS-UHFFFAOYSA-N	VTTCGBFKWPZDFS	COc1c2c(=O)c3c(O)ccc(C(O)CC(C)(C)O)c3oc2cc2c1C1(O)C=COC1O2	COc1c2c(=O)c3c(O)ccc(C(O)CC(C)(C)O)c3oc2cc2c1C1(O)C=COC1O2	NCGC00380987-01!	NCGC00380987-01!;NCGC00380987-01	442.126382	0.8511999999999997	missing	nihnp	pluskal_nih_04P_G8_id
JFLAOPHOUGDFGC-ILADGKKJSA-N	JFLAOPHOUGDFGC	CC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O	503446-90-0	503446-90-0;3''-Galloylquercitrin;[(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate;3'-Galloylquercitrin;3''-O-Galloylquercitrin;MEGxp0_001104;ACon1_001012;DTXSID701345804;NCGC00169759-02	600.11152	-2.19234	both	nihnp	pluskal_nih_04P_G9_id
FKCYENFBFZUSDP-UHFFFAOYSA-N	FKCYENFBFZUSDP	COc1c2c(O)c3C(=O)CC(C)(O)Oc3cc2cc(O)c1	COc1c2c(O)c3C(=O)CC(C)(O)Oc3cc2cc(O)c1	Fonsecin	Fonsecin;3748-39-8;2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one;MLS000863579;CHEBI:64543;SMR000440773;TMC-256B1;2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g][1]benzopyran-4-one;6-methoxy-2-methyl-2,5,8-tris(oxidanyl)-3H-benzo[g]chromen-4-one;O8-Demethylfonsecin B;4H-Naphtho(2,3-b)pyran-4-one, 2,3-dihydro-2,5,8-trihydroxy-6-methoxy-2-methyl-;I4J4MWF94J;UNII-I4J4MWF94J;Antibiotic TMC 256B1;cid_216328;MEGxm0_000042;CHEMBL1391235;SCHEMBL21638065;ACon0_001049;ACon1_002280;BDBM67437;TMC 256B1;DTXSID50958567;HMS2269P19;2,5,8-trihydroxy-6-methoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-one;NCGC00169993-01;A826144;Q27133340;2,3-Dihydro-2,5,8-trihydroxy-6-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one, 9CI;2,5,8-Trihydroxy-6-methoxy-2-methyl-2,3-dihydro-4H-naphtho[2,3-b]pyran-4-onato;2,5,8-TRIHYDROXY-6-METHOXY-2-METHYL-2H,3H,4H-NAPHTHO[2,3-B]PYRAN-4-ONE;NCGC00169993-02!2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one;NCGC00169993-02	290.079038	-0.3994700000000002	both	nihnp	pluskal_nih_04P_G9_id
PQQRNPDHSJDAGV-UHFFFAOYSA-N	PQQRNPDHSJDAGV	COc1cc(C2c3c(OC)c(O)c(OC)cc3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O	COc1cc(C2c3c(OC)c(O)c(OC)cc3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O	(-)-Lyoniresinol 9'-O-glucoside	(-)-Lyoniresinol 9'-O-glucoside;2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(7'R)-(+)-Lyoniresinol 9'-glucoside;143236-02-6;(2R,3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;87585-32-8;MEGxp0_000207;ACon1_001787;CHEBI:191569;NCGC00180141-01;(+)-Lyoniresinol 3alpha-O-beta-glucopyranoside;BRD-A20647696-001-01-8;2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl] methoxy}-6-(hydroxymethyl) oxane-3,4,5-triol;NCGC00180141-02	582.231241	-3.077189999999994	positive	nihnp	pluskal_nih_04P_G9_id
CLYLZXCYEKJUEK-UHFFFAOYSA-N	CLYLZXCYEKJUEK	C=C1CC2C3(C)C(OC(C)=O)CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C	C=C1CC2C3(C)C(OC(C)=O)CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C	NCGC00347816-02!	NCGC00347816-02!;NCGC00347816-02	518.251583	3.320800000000002	negative	nihnp	pluskal_nih_04P_G9_id
WKPLWDFQTVJLIX-WFYKWJGLSA-N	WKPLWDFQTVJLIX	COC(=O)C(CO)C(O)CCCCC(C)CC(C)=CC(C)=CC(=O)O	COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O	MEGxm0_000342	MEGxm0_000342;CHEBI:182348;(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid;NCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid;NCGC00380990-01	356.219889	2.6926	both	nihnp	pluskal_nih_04P_G9_id
GRQAKVFPDMDUIF-UHFFFAOYSA-N	GRQAKVFPDMDUIF	CCCC(=O)c1c(OC)cc(O)c(CC)c1O	CCCC(=O)c1c(OC)cc(O)c(CC)c1O	Deoxyphomalone	"Deoxyphomalone;1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one;159686-24-5;CHEBI:182859;DTXSID901347151;BS-1513;2-ethyl-5 -methoxy-4-( 1-oxobutyl)-1 ,3-benzenediol;""3-Ethyl-2,4-dihydroxy-6-methoxybutyrophenone; Deoxy-phomalone"";1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)-1-butanone, >=95% (LC/MS-UV);NCGC00381029-01"	238.120509	1.15495	negative	nihnp	pluskal_nih_04P_G9_id
KCSPYQSCNFOIII-UHFFFAOYSA-N	KCSPYQSCNFOIII	C=C(C(=O)OC1CC2(C)C(O)CCC(C=O)C2C(O)C1C(=C)C(=O)OC)C(O)CO	C=C(C(=O)OC1CC2(C)C(O)CCC(C=O)C2C(O)C1C(=C)C(=O)OC)C(O)CO	[5-formyl-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate	[5-formyl-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate;CHEBI:182583;[5-ormyl-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate;NCGC00347810-02	426.188983	-0.4900999999999992	negative	nihnp	pluskal_nih_04P_G10_id
SITDJJDXDVFCAP-UHFFFAOYSA-N	SITDJJDXDVFCAP	C=CCc1cc(OC)c(OC(C)C(OC(C)=O)c2cc(OC)c(OC)cc2)c(OC)c1	C=CCc1cc(OC)c(OC(C)C(OC(C)=O)c2cc(OC)c(OC)cc2)c(OC)c1	(1S,2R)-2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)propyl acetate	(1S,2R)-2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)propyl acetate;Benzenemethanol, .alpha.-[(1R)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-3,4-dimethoxy-, -acetate, (.alpha.S)-;NCGC00380996-01![1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate;NCGC00380996-01	430.199153	2.09973	positive	nihnp	pluskal_nih_04P_G10_id
AEUAVVIPDJTEFS-YJCYQKNWSA-N	AEUAVVIPDJTEFS	C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(COC(=O)C(=C)CCO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O	C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O	[3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate	[3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate;NCGC00380998-01	880.321238	-4.933399999999986	both	nihnp	pluskal_nih_04P_G10_id
KIDYUEHQXIEBGK-UHFFFAOYSA-N	KIDYUEHQXIEBGK	OC1C(c2ccccc2)CCC(c2ccccc2)C1O	OC1C(c2ccccc2)CCC(c2ccccc2)C1O	3,6-Diphenylcyclohexan-1,2-diol	3,6-Diphenylcyclohexan-1,2-diol;3,6-DIPHENYLCYCLOHEXANE-1,2-DIOL;SCHEMBL9145559;CHEBI:182808;NCGC00381044-01	268.14633	2.9601800000000016	missing	nihnp	pluskal_nih_04P_G10_id
CRHUZHVITSVUHQ-UHFFFAOYSA-N	CRHUZHVITSVUHQ	COc1cc2c(c(OC)c1)c(=O)cc(CC(O)CCCCC(=O)O)o2	COc1cc2c(c(OC)c1)c(=O)cc(CC(O)CCCCC(=O)O)o2	CHEBI:181002	CHEBI:181002;7-(5,7-Dimethoxy-4-oxochromen-2-yl)-6-hydroxyheptanoic acid;NCGC00381050-01!7-(5,7-dimethoxy-4-oxochromen-2-yl)-6-hydroxyheptanoic acid;NCGC00381050-01	350.136553	1.85054	both	nihnp	pluskal_nih_04P_G10_id
PQTARGHEXNJCRK-MOHXMFTGSA-N	PQTARGHEXNJCRK	CC(=CC(=O)O)C=C(C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)CC(C)=CC(C)=CC(=O)O)OC(=O)C=C(C)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O	CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O	(2E,4E)-12-[(10E,12E)-13-carboxy-3-[(2E,4E)-13-carboxy-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoyl]oxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid	(2E,4E)-12-[(10E,12E)-13-carboxy-3-[(2E,4E)-13-carboxy-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoyl]oxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid;NCGC00381054-01	990.591587	8.772400000000005	both	nihnp	pluskal_nih_04P_G10_id
PZZRDJXEMZMZFD-IEGSVRCHSA-N	PZZRDJXEMZMZFD	O=c1c(OC2OCC(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Guaijaverin	Guaijaverin;Guajavarin;22255-13-6;Guajaverin;CHEMBL464507;quercetin-3-arabinopyranoside;30370-87-7;MEGxp0_000272;SCHEMBL3635416;ACon1_000559;DTXSID60176795;HY-N2224;BDBM50248650;AKOS032948351;3-(alpha-L-Arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one;MS-27767;Quercetin 3-O-.alpha.-L-arabinopyranside;XG161780;CS-0019547;D85087;BRD-K73348788-001-01-6;Q48837901;Quercetin 3-O-alpha-L-arabinopyranoside, >=95% (HPLC);2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one;4H-1-Benzopyran-4-one, 3-(.alpha.-L-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;4H-1-Benzopyran-4-one, 3-(alpha-L-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;NCGC00168963-02	434.084911	-2.1204	both	nihnp	pluskal_nih_04P_G11_id
XSPSQSXYKJASKD-UHFFFAOYSA-N	XSPSQSXYKJASKD	Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1	Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1	98973-45-6	98973-45-6;9H-Xanthene-1-carboxylicacid, 3,8-dihydroxy-6-methyl-9-oxo-;Calyxanthone;CHEMBL4438577;ACon1_001669;DTXSID40635931;3,8-DIHYDROXY-6-METHYL-9-OXO-9H-XANTHENE-1-CARBOXYLIC ACID;NCGC00180266-01;NCGC00180266-02!3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid;NCGC00180266-02	286.047738	1.37283	both	nihnp	pluskal_nih_04P_G11_id
RPWKGRUCXRZSSG-HGHIBLDCSA-N	RPWKGRUCXRZSSG	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	NCGC00347392-02	NCGC00347392-02	1088.503953	-1.601699999999988	both	nihnp	pluskal_nih_04P_G11_id
XKXZAYIPFRBKHT-UHFFFAOYSA-N	XKXZAYIPFRBKHT	CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O	CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O	DTXSID00904913	DTXSID00904913;5-(4-carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid;CHEBI:181295;1295308-44-9;5-(4-Carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid;NCGC00347406-02	350.209324	3.919900000000002	both	nihnp	pluskal_nih_04P_G11_id
RZQNQMRSGMXXMH-UHFFFAOYSA-N	RZQNQMRSGMXXMH	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O	3-Hydroxy-5-(3-hydroxy-5-(3,5-dihydroxydecanoyloxy)decanoyloxy)decanoic acid	3-Hydroxy-5-(3-hydroxy-5-(3,5-dihydroxydecanoyloxy)decanoyloxy)decanoic acid;CHEBI:181856;5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid;NCGC00381059-01!5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid;NCGC00381059-01	576.387348	4.419700000000003	missing	nihnp	pluskal_nih_04P_G11_id
TZOHVRDKXUMVIU-UHFFFAOYSA-N	TZOHVRDKXUMVIU	COC1=C(OC)C(=O)C(C2COc3c(OC)c(OC)c(OC)cc3C2)=CC1=O	COC1=C(OC)C(=O)C(C2COc3c(OC)c(OC)c(OC)cc3C2)=CC1=O	Abruquinone B	Abruquinone B;6,7,8,3',4'-Pentamethoxyisoflavanquinone;CHEBI:181021;LMPK12080057;2,3-dimethoxy-5-(6,7,8-trimethoxy-3,4-dihydro-2h-1-benzopyran-3-yl)cyclohexa-2,5-diene-1,4-dione;2,3-dimethoxy-5-(6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione;NCGC00385108-01	390.131468	-0.0582499999999992	positive	nihnp	pluskal_nih_04P_G11_id
LRPKVZCPOLBQHA-UHFFFAOYSA-N	LRPKVZCPOLBQHA	COc1cc(O)cc(-c2cc(O)c(O)cc2C)c1C(=O)O	COc1cc(O)cc(-c2cc(O)c(O)cc2C)c1C(=O)O	MEGxm0_000085	MEGxm0_000085;SCHEMBL16224894;ACon0_001048;ACon1_000599;NCGC00168925-01;2-(4,5-dihydroxy-2-methyl-phenyl)-4-hydroxy-6-methoxy-benzoic acid;NCGC00168925-02	290.079038	0.1465399999999998	missing	nihnp	pluskal_nih_04P_G12_id
AGRZUANLVXMRCO-OZOQERRSSA-N	AGRZUANLVXMRCO	COC1CC(OC2CCC3(C)C(=CCC4C3C(O)C(O)C3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1	COC1CC(O[C@H]2CC[C@@]3(C)C(=CCC4C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1	MEGxp0_000520	MEGxp0_000520;ACon1_000915;NCGC00169234-01;NCGC00169234-02	1120.602939	0.2990000000000163	positive	nihnp	pluskal_nih_04P_G12_id
KRZBCHWVBQOTNZ-RDJMKVHDSA-N	KRZBCHWVBQOTNZ	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(OC(=O)C=Cc2cc(O)c(O)cc2)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2cc(O)c(O)cc2)C1O	Isochlorogenic acid A	Isochlorogenic acid A;3,5-Dicaffeoylquinic acid;2450-53-5;3,5-Di-O-caffeoylquinic acid;89919-62-0;3,5-DCQA;Quinic acid 3,5-di-O-caffeate;(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid;(1S,3R,4S,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylic acid;3,5-Dicaffeoylquininic acid;3,5-DICQA;3,5-Dicaffeoyl-epi-quinic acid;CJ 4-16-4;CJ-4-16-4;CHEMBL249447;ND94C5E75K;3,5-di-O-caffeoyl quinic acid;CHEMBL4289566;CHEBI:65751;(E,E)-3,5-Di-O-caffeoylquinic acid;879305-14-3;(1S,3R,4S,5R)-1,3,4,5-tetrahydroxy-1-carboxycyclohexane3,5-di-3-(3,4-dihydroxyphenyl)propenoate;(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic acid;(3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid;3,5-dicaffeoyl quinic acid;3,5-O-dicaffeoylquinic acid;(-)-3,5-Dicaffeoyl quinic acid;Isochlorogenic-acid-A;Methylhydrogenphthalate;3,5-dicaffeoylquinate;3,5-H56:H75dicaffeoyl-epi-quinic acid;UNII-ND94C5E75K;3,5-Di-o-caffeoylquinic acid/Isochlorogenic acid A;3,5-di-O-Aaffeoylquinic acid;Rel-3,5-Dicaffeoylquinic Acid;CHEMBL4466054;SCHEMBL13567304;SCHEMBL20339739;ACon1_002290;GTPL12548;3,5-CQA;DTXSID00424282;HY-N0056;HY-N9895;BDBM50362839;BDBM50466107;MFCD00951290;s9282;AKOS015903388;AKOS032948323;CCG-269821;CS-3768;NCGC00169984-01;NCGC00390251-01;(3R,5R)-3,5-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl))-1,4-dihydroxy-cyclohexanecarboxylic acid;BS-42212;3,5-DI-O-(E)-CAFFEOYLQUINIC ACID;CS-0204164;A877898;Q-100315;3,5-Di-caffeoylquinic acid, >=95% (LC/MS-ELSD);Q27134233;(1.ALPHA.,3R,4.ALPHA.,5R)-3,5-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4-DIHYDROXYCYCLOHEXANECARBOXYLIC ACID;(1R,3R,4S,5R)-3,5-Bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-3,5-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexanecarboxylic acid;(1S,3R,4S,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylicacid;(1S,3R,4S,5R)-3,5-BIS(((E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL)OXY)-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID;(3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid;1,4alpha-Dihydroxy-3beta,5alpha-bis(3,4-dihydroxycinnamoyloxy)cyclohexane-1beta-carboxylic acid;1,4beta-Dihydroxy-3beta,5alpha-bis[3-(3,4-dihydroxyphenyl)acryloyloxy]cyclohexane-1beta-carboxylic acid;CYCLOHEXANECARBOXYLIC ACID, 1,4-DIHYDROXY-3,5-BIS(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1.ALPHA.,3R,4.ALPHA.,5R)-;CYCLOHEXANECARBOXYLIC ACID, 3,5-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4-DIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-;CYCLOHEXANECARBOXYLIC ACID, 3,5-BIS((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4-DIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.(E),4.ALPHA.,5.BETA.(E)))-;NCGC00169984-03	516.126776	-0.9294600000000004	both	nihnp	pluskal_nih_04P_G12_id
VMTHPSSNJFUGBF-CMDGGOBGSA-N	VMTHPSSNJFUGBF	COc1c(C(=O)C=Cc2ccccc2)c(OC)c(O)c(O)c1	COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1	ACon1_002153	ACon1_002153;NCGC00179777-01;(E)-1-(3,4-dihydroxy-2,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;NCGC00179777-03	300.099774	1.05204	both	nihnp	pluskal_nih_04P_G12_id
NPVUMVVTBDKDDD-NTQQJVIQSA-N	NPVUMVVTBDKDDD	CC1OC(OC2C(O)C(OCCc3cc(O)c(O)cc3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(OC2OCC(O)C(O)C2O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;188441-89-6;MEGxp0_000313;ACon1_001496;DTXSID501347066;188441-89-6 (name too long);NCGC00180445-01;BRD-K28599839-001-01-9;NCGC00180445-02	888.289938	-6.046759999999981	both	nihnp	pluskal_nih_04P_G12_id
GYFFKZTYYAFCTR-AVXJPILUSA-N	GYFFKZTYYAFCTR	O=C(C=Cc1cc(O)c(O)cc1)OC1C(O)CC(O)(C(=O)O)CC1O	O=C(/C=C/c1cc(O)c(O)cc1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O	Cryptochlorogenic acid	"Cryptochlorogenic acid;905-99-7;4-Caffeoylquinic acid;4-O-Caffeoylquinic acid;4-Cqa;4-o-Caffeoyl quinic acid;Quinic acid 4-O-caffeate;4-O-trans-caffeoylquinic acid;4-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid;F23DJ84IZ9;(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid;CHEMBL4203706;4-(3,4-Dihydroxycinnamoyl)quinic acid;82638-23-1;87099-73-8;rel-(1S,3R,4S,5R)-4-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid;MFCD10566638;Cryptochlorogenic-acid;""4-Caffeoylquinic acid;4-O-Caffeoylquinic acid"";Quinic acid, 4-caffeoyl-;UNII-F23DJ84IZ9;4-O-(E)-caffeoylquinic acid;CHEMBL3092676;Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester;Quinic acid, 4-caffeoyl-, E-;SCHEMBL18180782;SCHEMBL20883249;ACon1_000120;CHEBI:75491;HY-N0787;BDBM50455380;s9319;4-O-Caffeoylquinic acid, >=98.0%;AKOS037514601;CCG-268076;CS-3767;NCGC00180861-01;(1alpha,3alpha,4alpha,5beta)-4-(3-(3,4-(Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid;(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxy-cyclohexanecarboxylic acid;BS-17821;Cryptochlorogenic acid, analytical standard;4-Caffeoylquinic acid/ Cryptochlorogenic acid;Q-100886;B0B55D52-5101-4E6D-AA67-72D1CECBAA5A;Q27145347;49B68A4C-6EC9-4441-B7D7-E3B740A8CDEC;(1alpha,3R,4alpha,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid;(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid;1,3beta,5alpha-Trihydroxy-4alpha-(3,4-dihydroxycinnamoyloxy)cyclohexane-1beta-carboxylic acid;CYCLOHEXANECARBOXYLIC ACID, 4-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,3,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-;Cyclohexanecarboxylic acid, 4-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-;Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-1R-propenyl)oxy)-1,3,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-;CYCLOHEXANECARBOXYLIC ACID, 4-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,3,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-;Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-;Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-;NCGC00180861-02"	354.095082	-1.62543	negative	nihnp	pluskal_nih_04P_G12_id
MFQDKOXWQXOOAO-YAHSWYSTSA-N	MFQDKOXWQXOOAO	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CCC(C)=CCCC(C)=CCO	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC/C(C)=C/CC/C(C)=C/CO	(2E,6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol	(2E,6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol;NCGC00347805-02	754.63227	8.896500000000009	both	nihnp	pluskal_nih_04P_G12_id
MIWPBXQTBYPJEF-XBXARRHUSA-N	MIWPBXQTBYPJEF	O=C(CCCCC=Cc1cc2c(cc1)OCO2)N1CCCCC1	O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1	(E)-Piperolein A	(E)-Piperolein A;Piperolein A;Piperoleine A;30505-92-1;6-Hepten-1-one, 7-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (6E)-;(E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one;(E)-7-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one;CHEMBL1086887;CHEBI:174296;DTXSID201317595;Piperolein A, >=90% (LC/MS-UV);Q2096457;7-(3',4'-Methylenedioxyphenyl)-6E-heptenoic acid piperidylamide;(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one;Piperidine, 1-[(6E)-7-(1,3-benzodioxol-5-yl)-1-oxo-6-heptenyl]-;Piperidine, 1-[7-(1,3-benzodioxol-5-yl)-1-oxo-6-heptenyl]-, (E)-;Piperidine, 1-[7-[3,4-(methylenedioxy)phenyl]-6-heptenoyl]-, (E)-;NCGC00347598-02	315.183444	3.0218700000000016	positive	nihnp	pluskal_nih_05P_A2_id
KQFUXLQBMQGNRT-UHFFFAOYSA-N	KQFUXLQBMQGNRT	COc1cc(O)c2c(=O)c(OC)c(-c3cc(OC)c(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(OC)c(-c3cc(OC)c(O)cc3)oc2c1	Pachypodol	"Pachypodol;33708-72-4;4',5-Dihydroxy-3,3',7-trimethoxyflavone;NSC-168805;Ro 09-0179;5,4'-dihydroxy-3,7,3'-trimethoxyflavone;Quercetin 3,7,3'-trimethyl ether;3,7,3'-Quercetol trimethyl ether-5,4'-dihydroxy-;8AG6B2DMP5;CHEMBL165180;CHEBI:70007;Quercetin 3,3',7-trimethyl ether;5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one;4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-;Ro-090179;Ro-09-0179;5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one;""Quercetin-3,7,3'-trimethyl ether; Ro 09-0179"";5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chromen-4-one;NSC 168805;UNII-8AG6B2DMP5;SCHEMBL39280;DTXSID80187388;HY-N3121;BDBM50339157;LMPK12112754;NSC168805;AKOS032948402;Ro 090179;AC-37071;MS-25274;4,5'-dihydroxy-3,3',7-trimethoxyflavone;CS-0023301;FT-0776000;5,4''-dihydroxy-3,7,3''-trimethoxyflavone;E88738;5,4'-dihydroxy-3,7,3'-quercetol trimethyl ether;Q3036425;NCGC00385819-01!5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one;NCGC00385819-01"	344.089603	0.6763999999999997	positive	nihnp	pluskal_nih_05P_A2_id
UHNXUSWGOJMEFO-QNDFHXLGSA-N	UHNXUSWGOJMEFO	O=c1cc(-c2cc(O)c(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12	luteolin-4'-o-glucoside	luteolin-4'-o-glucoside;Luteolin 4'-O-glucoside;CHEBI:68986;luteolin-4'-o-beta-d-glucopyranoside;6920-38-3;Luteolin-4'Glucoside;SCHEMBL293542;CHEMBL459822;DTXSID201313674;5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;MS-28112;5,7,3'-trihydroxyflavone 4'-O-beta-D-glucopyranoside;Q27137333;3',4',5,7-Tetrahydroxyflavone 4'-.beta.-D-glucoside;4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl beta-D-glucopyranoside;4H-1-Benzopyran-4-one, 2-[4-(.beta.-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-;5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one;NCGC00385820-01	448.100561	-2.0026900000000007	both	nihnp	pluskal_nih_05P_A2_id
HEPYYVMIJBDNIM-UHFFFAOYSA-N	HEPYYVMIJBDNIM	C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O	C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O	Gravelliferone	Gravelliferone;21316-80-3;7-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one;2H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-6-(3-methyl-2-buten-1-yl)-;Gravelliferone methyl ether;DTXSID90556369;CHEBI:174840;3-(1,1-Dimethylallyl)-7-hydroxy-6-(3-methyl-2-butenyl)coumarin, 8CI;3-(1,1-Dimethyl-2-propenyl)-7-hydroxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI;7-Hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-2-one;7-hydroxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one;NCGC00385831-01	298.156895	4.3705400000000045	positive	nihnp	pluskal_nih_05P_A2_id
NBQPHANHNTWDML-UJKBSQBPSA-N	NBQPHANHNTWDML	O=C(O)CC(=O)OCC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	96862-01-0	"96862-01-0;Quercetin 3-O-malonylglucoside;Quercetin 3-O-(6''-o-malonyl)-beta-D-glucoside;Quercetin 3-O-(6''-malonylglucoside);Quercetin-3-O-(6''-malonylglucoside);665V8QQD5I;MEGxp0_000167;Quercetin 3-o-beta-D-(6''-o-malonyl)-glucoside;3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid;Quercetin 3-O-(6''-O-malonyl)-|A-D-glucoside;Quercetin 3-O-(6-O-malonyl-beta-D-glucoside);3-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-3-oxo-propanoic acid;AC1NQZKQ;UNII-665V8QQD5I;Quercetin malonylglucosid;Quercetin 3-O-(6-o-malonyl)-beta-D-glucoside;Isoquercitrin 6''-malonate;CHEBI:32080;DTXSID20914276;MolPort-001-740-345;HY-N9397;4H-1-Benzopyran-4-one, 3-((6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;MS-30066;CS-0159691;E88712;Q27114775;QUERCETIN 3-O-(6-O-MALONYL)-.BETA.-D-GLUCOSIDE;QUERCETIN 3-O-(6''-O-MALONYL)-.BETA.-D-GLUCOSIDE;QUERCETIN 3-O-.BETA.-D-(6''-O-MALONYL)-GLUCOSIDE;""Quercetin 3-O-(6""""-O-malonyl)-beta-D-glucoside, >=85% (HPLC)"";2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(carboxyacetyl)hexopyranoside;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside;3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid;4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(2-CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-;NCGC00385836-01"	550.09587	-2.733899999999999	both	nihnp	pluskal_nih_05P_A2_id
XQXPVVBIMDBYFF-UHFFFAOYSA-N	XQXPVVBIMDBYFF	O=C(O)Cc1ccc(O)cc1	O=C(O)Cc1ccc(O)cc1	4-hydroxyphenylacetic acid	4-hydroxyphenylacetic acid;156-38-7;2-(4-hydroxyphenyl)acetic acid;p-hydroxyphenylacetic acid;(4-Hydroxyphenyl)acetic acid;benzeneacetic acid, 4-hydroxy-;4-Hydroxybenzeneacetic acid;4-hydroxyphenylacetate;(p-Hydroxyphenyl)acetic acid;Parahydroxy phenylacetic acid;4-Carboxymethylphenol;Acetic acid, (p-hydroxyphenyl)-;p-hydroxyphenylacetate;MFCD00004347;4-Hydroxyphenyl acetic acid;Parahydroxy phenylacetate;3J9SHG0RCN;p-Hydroxyphenyl acetic acid;4-hydroxyphenyl-acetic acid;CHEMBL1772;4-hydroxy phenyl acetic acid;(4-hydroxy-phenyl)-acetic acid;CHEBI:18101;NSC-25066;NSC-27460;4-hydroxybenzeneacetate;4HP;(p-hydroxyphenyl)acetate;2-[4-(hydroxy)phenyl)acetic acid;4-HPA;2-(4-(HYDROXY)PHENYL)ACETIC ACID;4-(Carboxymethyl)phenol;EINECS 205-851-3;UNII-3J9SHG0RCN;NSC 25066;BRN 1448766;AI3-17755;3pcg;Parahydroxyphenylacetate;1ai6;4-Hydroxy-Benzeneacetate;4-hydroxyphenyacetic acid;4-hydroxyphenylactic acid;4-hyroxyphenylacetic acid;(p-hydroxyphenyl)-Acetate;ChemDiv3_005483;bmse000455;4- hydroxyphenylacetic acid;4-hydroxy-phenylacetic acid;4-hydroxyphenylethanoic acid;(4-hydroxy-phenyl)-acetate;p-hydroxy phenyl acetic acid;4-Hydroxy-Benzeneacetic acid;4-Hydroxybenzene acetic acid;SCHEMBL75700;4-hydroxy-phenyl acetic acid;4-10-00-00543 (Beilstein Handbook Reference);MLS001066398;(p-hydroxyphenyl)-Acetic acid;(4-hydroxyphenyl) acetic acid;(4-hydroxyphenyl)-acetic acid;(4-hydroxyphenyl)ethanoic acid;Acetic acid, 4-hydroxyphenyl-;(4-Hydroxy-phenyl)-essigsaeure;4-Hydroxyphenylacetic Acid,(S);DTXSID5059745;4-Hydroxyphenylacetic acid, 98%;HMS1488J05;HMS2760I07;CS-D1503;HY-N1902;NSC25066;NSC27460;AC7824;BBL027456;BDBM50339586;s4863;STL377918;AKOS000277614;AM84511;CCG-266227;PS-5568;IDI1_023393;AC-10104;SMR000020068;SY004128;DB-043314;EU-0016214;FT-0618732;H0290;EN300-18714;C00642;H-7100;A809742;AM-814/41090691;Q4637160;Z89269462;4-Hydroxyphenylacetic acid, Vetec(TM) reagent grade, 98%;B977C251-72C6-4D13-AD85-937DCA3E6AF2;NCGC00385851-01	152.047344	0.5021800000000001	missing	nihnp	pluskal_nih_05P_A2_id
CXFWEZQTIXOIEV-VAWYXSNFSA-N	CXFWEZQTIXOIEV	CCCCCCCCCCC=Cc1cc2c(cc1)OCO2	CCCCCCCCCC/C=C/c1cc2c(cc1)OCO2	Pipataline	Pipataline;5-[(1E)-dodec-1-en-1-yl]-2H-1,3-benzodioxole;18634-87-2;5-[(E)-dodec-1-enyl]-1,3-benzodioxole;SCHEMBL5718457;CHEBI:132658;DTXSID501318366;NCGC00385857-01	288.20893	4.979770000000006	missing	nihnp	pluskal_nih_05P_A2_id
RAVOAWRZTWGGPD-UHFFFAOYSA-N	RAVOAWRZTWGGPD	COC(C)Cc1c(C(=O)O)c(NCCCC(=O)O)cc(C=O)c1	COC(C)Cc1c(C(=O)O)c(NCCCC(=O)O)cc(C=O)c1	NCGC00385869-01	NCGC00385869-01	323.136887	1.5066599999999997	missing	nihnp	pluskal_nih_05P_A2_id
XQYZDYMELSJDRZ-UHFFFAOYSA-N	XQYZDYMELSJDRZ	COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1	COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1	papaverine	"papaverine;Papaverin;58-74-2;Papanerine;Robaxapap;Papanerin;Cerespan;Pavabid;Papaverina;1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline;6,7-Dimethoxy-1-veratrylisoquinoline;Papaverine [BAN];1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;Papaverine free base;Papaverinum;NSC 136630;Isoquinoline, 6,7-dimethoxy-1-veratryl-;Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-;S-M-R;Papaverine (BAN);1-((3,4-Dimethoxyphenyl)methyl)-6,7-dimethoxyisoquinoline;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline;DAA13NKG2Q;Isoquinoline, 1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-;NSC-136630;1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-isoquinoline;58-74-2 (free base);CHEMBL19224;4-[(6,7-Dimethoxyisoquinolyl)methyl]-1,2-dimethoxybenzene;CHEBI:28241;HSDB 3147;Pavacot;Papaverina [Italian];Ceraspan;Mesotina (TN);EV1;NSC35443;CAS-61-25-6;NCGC00015810-02;EINECS 200-397-2;UNII-DAA13NKG2Q;BRN 0312930;2wey;RS 47;TNP00305;Spectrum_000071;PAPAVERINE [MI];Prestwick0_000583;Prestwick1_000583;Prestwick2_000583;Prestwick3_000583;Spectrum2_000978;Spectrum3_000537;Spectrum4_000467;Spectrum5_001188;Lopac-P-3510;PAPAVERINE [VANDF];PAPAVERINUM [HPUS];Isoquinoline, 6,7-dimethoxy-1-veratryl-(8Cl);PAPAVERINE [MART.];PAPAVERINE [WHO-DD];Lopac0_000957;Oprea1_387689;Oprea1_810508;SCHEMBL34702;BSPBio_000426;BSPBio_002153;KBioGR_000914;KBioSS_000471;5-21-06-00182 (Beilstein Handbook Reference);DivK1c_000321;6,7-Dimethoxy-1-(3,4-dimethoxybenzyl)isoquinoline;SPBio_001015;SPBio_002645;BPBio1_000470;MEGxp0_001880;DTXSID4023418;ACon1_000238;ACon1_002094;BDBM14754;KBio1_000321;KBio2_000471;KBio2_003039;KBio2_005607;KBio3_001653;1-[(3,4-Dimethoxyphenyl)methyl]6,7-dimethoxyisoquinoline;NINDS_000321;HMS3561N11;HMS3746M21;1-{[3,4-bis(methyloxy)phenyl]methyl}-6,7-bis(methyloxy)isoquinoline;BBL012345;NSC136630;STK039035;Isoquinoline,7-dimethoxy-1-veratryl-;AKOS000277460;CCG-202821;CS-7800;DB01113;KS-5336;SDCCGMLS-0003037.P003;SDCCGSBI-0050931.P005;IDI1_000321;NCGC00015810-01;NCGC00015810-03;NCGC00015810-04;NCGC00015810-05;NCGC00015810-06;NCGC00015810-07;NCGC00015810-08;NCGC00015810-09;NCGC00015810-13;NCGC00015810-24;NCGC00015810-29;NCGC00024428-03;NCGC00024428-04;HY-18077;NCI60_003183;Papaverine 100 microg/mL in Acetonitrile;NOSCAPINE IMPURITY A [EP IMPURITY];SBI-0050931.P004;DB-053252;AB00053515;C06533;D07425;EN300-177755;AB00053515_14;WLN: T66 CNJ B1R CO1 DO1& HO1 IO1;Q410374;""6,7-dimethoxy-1-veratryl-isoquinoline;hydrochloride"";1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline #;BRD-K15567136-001-01-1;BRD-K15567136-003-06-6;BRD-K15567136-003-18-1;Isoquinoline,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-;SR-01000003098-10"	339.147058	1.4725199999999998	positive	nihnp	pluskal_nih_05P_A3_id
ZCYXGVJUZBKJAI-UHFFFAOYSA-N	ZCYXGVJUZBKJAI	COc1cc(CCC(=O)O)cc(OC)c1OC	COc1cc(CCC(=O)O)cc(OC)c1OC	25173-72-2	25173-72-2;3-(3,4,5-Trimethoxyphenyl)propanoic acid;3-(3,4,5-Trimethoxyphenyl)propionic acid;Benzenepropanoic acid, 3,4,5-trimethoxy-;3,4,5-trimethoxydihydrocinnamic acid;3,4,5-Trimethoxyhydrocinnamic acid;3,4,5-Trimethoxyphenylpropionic acid;3,4,5-Trimethoxybenzenepropanoic acid;CHEBI:583580;3,4,5-trimethoxy-benzenepropanoic acid;EINECS 246-706-4;NSC169988;NSC 169988;AI3-38431;Maybridge1_005958;Oprea1_083965;SCHEMBL429622;CHEMBL484645;MEGxp0_002067;ACon1_001226;HMS558G18;DTXSID60179842;ALBB-025678;BBL003400;CCG-52269;MFCD00002775;STK803112;AKOS000119417;DS-6653;HY-W022390;NSC-169988;Benzenepropanoic acid,3,4,5-trimethoxy-;NCGC00169556-01;3-(3,4,5-Trimethoxyphenyl)propionicacid;DB-021607;3-(3,4,5-trimethoxyphenyl) propionic acid;CS-0041622;FT-0613601;3-(3,4,5-Trimethoxy-phenyl)-propionic acid;beta-(3,4,5-Trimethoxy phenyl)propionic acid;EN300-17346;3-(3',4',5'-trimethoxyphenyl)propionic acid;beta -(3,4,5-Trimethoxy phenyl)propionic acid;D78077;.beta.-(3,4,5-Trimethoxy phenyl)propionic acid;A817683;3-(3,4,5-Trimethoxyphenyl)propionic acid, >=98%;J-015850;SR-01000641513-1;BRD-K95734889-001-01-9;Q27225779;Z56922108;NCGC00169556-02!3-(3,4,5-trimethoxyphenyl)propanoic acid;NCGC00169556-02	240.099774	0.2876600000000002	missing	nihnp	pluskal_nih_05P_A3_id
SFUCGABQOMYVJW-UHFFFAOYSA-N	SFUCGABQOMYVJW	CC(O)CCc1ccc(O)cc1	CC(O)CCc1ccc(O)cc1	4-(3-Hydroxybutyl)phenol	"4-(3-Hydroxybutyl)phenol;69617-84-1;rac-Rhododendrol;4-(p-Hydroxyphenyl)butan-2-ol;4-(p-Hydroxyphenyl)-2-butanol;4- (3- hydroxybutyl)phenol;(+/-)-Rhododendrol;Rhododenol;Raspberry alcohol;Rhododendrol, (+/-)-;Benzenepropanol, 4-hydroxy-.alpha.-methyl-;4-(4-Hydroxyphenyl)-2-butanol;12QWN45UL0;CHEBI:81278;NSC-40514;Frambinol;UNII-12QWN45UL0;EINECS 274-056-1;MFCD01117650;NSC 40514;(+/-)-4-(4-Hydroxyphenyl)-2-butanol;Benzenepropanol, 4-hydroxy-alpha-methyl-;RHODODENDROL [INCI];MLS001048912;SCHEMBL105870;CHEMBL108014;DTXSID20867834;HMS2619L14;RASPBERRY ALCOHOL [USP-RS];""(R)-(-)-Rhododendrol; (R)-Frambinol; Betuligenol; Betuligenol, (-)-; Rhododendrol; Rhododendrol, (-)-"";NSC40514;STK015339;AKOS000126144;AKOS017269824;RASPBERRY ALCOHOL [USP IMPURITY];Rhododendrol, >=95% (LC/MS-ELSD);NCGC00246242-01;AS-59817;SMR000037104;DS-001251;CS-0134402;FT-0674407;R0121;EN300-31143;C17690;T72839;Q27155219;Z57921369;RACTOPAMINE HYDROCHLORIDE SUSPENSION IMPURITY, RASPBERRY ALCOHOL- [USP IMPURITY];NCGC00246242-02"	166.09938	1.18848	missing	nihnp	pluskal_nih_05P_A3_id
MRDZSBVJWOXBRW-UHFFFAOYSA-N	MRDZSBVJWOXBRW	COc1ccc(C(O)C(C)O)cc1	COc1ccc(C(O)C(C)O)cc1	1-(4-methoxyphenyl)propane-1,2-diol	1-(4-methoxyphenyl)propane-1,2-diol;1-(4-Methoxyphenyl)-1,2-propanediol;51410-48-1;threo-Anethole glycol;1,2-Propanediol, 1-(4-methoxyphenyl)-;SCHEMBL3234807;DTXSID00965726;CHEBI:181473;( not+/-)-erythro-Anethole glycol;1-(p-Methoxyphenyl)-1,2-propanediol;1,2-Propanediol, 1-(p-methoxyphenyl)-;DB-115853;NCGC00385847-01	182.094294	0.5922799999999999	missing	nihnp	pluskal_nih_05P_A3_id
YIRHMWZFQOEWEV-GFGVWQOPSA-N	YIRHMWZFQOEWEV	CC(=O)CCCC=CC1CC(=O)CC1C(O)C=CC(=O)O	CC(=O)CCC/C=C/C1CC(=O)CC1C(O)/C=C/C(=O)O	NCGC00385852-01!(E)-4-hydroxy-4-[4-oxo-2-[(E)-6-oxohept-1-enyl]cyclopentyl]but-2-enoic acid	NCGC00385852-01!(E)-4-hydroxy-4-[4-oxo-2-[(E)-6-oxohept-1-enyl]cyclopentyl]but-2-enoic acid;NCGC00385852-01	294.146724	1.8989	negative	nihnp	pluskal_nih_05P_A3_id
ITVVDKFBWYVGPV-UHFFFAOYSA-N	ITVVDKFBWYVGPV	COc1c[nH]c(=O)c2ccccc12	COc1c[nH]c(=O)c2ccccc12	4-methoxy-2h-isoquinolin-1-one	4-methoxy-2h-isoquinolin-1-one;31053-32-4;1(2H)-Isoquinolinone, 4-methoxy-;SCHEMBL1536514;SCHEMBL12054562;4-Methoxyisoquinolin-1(2H)-one;4-Methoxyisoquinoline-1(2H)-one;4-methoxyisoquinolin-1(2 h )-one;CS-0530861;J3.632.348E;NCGC00385853-01!4-methoxy-2H-isoquinolin-1-one;NCGC00385853-01	175.063329	1.5457599999999998	both	nihnp	pluskal_nih_05P_A3_id
CUFLZUDASVUNOE-UHFFFAOYSA-N	CUFLZUDASVUNOE	COC(=O)c1cc(O)c(O)cc1	COC(=O)c1cc(O)c(O)cc1	Methyl 3,4-dihydroxybenzoate	Methyl 3,4-dihydroxybenzoate;2150-43-8;Methyl protocatechuate;3,4-Dihydroxybenzoic acid methyl ester;Protocatechuic Acid Methyl Ester;Protocatechuic acid, methyl ester;Benzoic acid, 3,4-dihydroxy-, methyl ester;methyl 3,4-bis(oxidanyl)benzoate;NSC-146458;3,4-Dihydroxymethylbenzoate;3,4-dihydroxy-benzoic acid methyl ester;CHEMBL486027;MFCD00016437;G72J90268X;3,4-Dihydroxybenzoic acid methyl;HE9;MDHB;SCHEMBL38624;methyl esterprotocatechuic acid;AMY246;UNII-G72J90268X;CUFLZUDASVUNOE-UHFFFAOYSA-;DTXSID20301804;CHEBI:132366;ACT08417;CS-Z0026;HY-Z0548;BDBM50242283;METHYL-3,4-DIHYDROXYBENZOATE;NSC146458;s3869;PROTOCATECHUIC ACID METHYLESTER;AKOS006230366;CCG-266347;3,4-Dihydroxy benzoic acid methyl ester;3,4-Dihydroxybenzoic acid, methyl ester;Benzoic acid,4-dihydroxy-, methyl ester;AC-11616;AC-34361;SY016131;TS-02273;DB-045600;FT-0614327;M1943;EN300-185840;J-522112;Q10354668;Z91855314;NCGC00385858-01	168.042259	-0.09513	negative	nihnp	pluskal_nih_05P_A3_id
KLCSKEIAIWQUEE-UHFFFAOYSA-N	KLCSKEIAIWQUEE	CC(=O)c1cc(CCO)c(O)cc1	CC(=O)c1cc(CCO)c(O)cc1	1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethan-1-one	1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethan-1-one;949293-88-3;1-(4-Hydroxy-3-(2-hydroxyethyl)phenyl)ethan-1-one;1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethanone;CHEBI:182458;AKOS033871727;CS-0275067;EN300-28598;1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethanone, AldrichCPR;NCGC00385870-01!1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethanone;NCGC00385870-01	180.078644	0.5577699999999999	both	nihnp	pluskal_nih_05P_A3_id
FYDVPEVHFUBOJG-UHFFFAOYSA-N	FYDVPEVHFUBOJG	OCC(O)Cc1cc2c(cc1)OCO2	OCC(O)Cc1cc2c(cc1)OCO2	SAFROLGLYCOL	SAFROLGLYCOL;7154-01-0;1,2-Propanediol, 3-(1,3-benzodioxol-5-yl)-;2',3'-Dihydro-2',3'-dihydroxysafrole;3-(1,3-benzodioxol-5-yl)propane-1,2-diol;XMZ4MID08B;3-(1,3-benzodioxol-5-yl)-1,2-propanediol;NSC-43297;3-(3,4-Methylenedioxyphenyl)-1,2-propanediol;(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol;UNII-XMZ4MID08B;NSC43297;NSC 43297;Spectrum_000901;SpecPlus_000090;AI3-20686;Spectrum2_000683;Spectrum3_000113;Spectrum4_000935;Spectrum5_001785;3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol;BSPBio_001726;KBioGR_001490;KBioSS_001381;SPECTRUM100577;DivK1c_006186;1,2-Propanediol, 3-(3,4-(methylenedioxy)phenyl)-;SPBio_000805;MEGxp0_001786;CHEMBL1527944;SCHEMBL11447270;ACon1_002342;CHEBI:91667;KBio1_001130;KBio2_001381;KBio2_003949;KBio2_006517;KBio3_000866;CCG-38575;1, 3-(1,3-benzodioxol-5-yl)-;AKOS022184763;WLN: T56 BO DO CHJ G1YQ1Q;SDCCGMLS-0066370.P001;1, 3-[3,4-(methylenedioxy)phenyl]-;NCGC00095438-01;NCGC00095438-02;NCGC00095438-03;SR-05000002431;SR-05000002431-1;BRD-A37867643-001-01-7;Q27163489;1,2-METHYLENEDIOXY-4-(2,3-DIHYDROXYPROPYL)BENZENE;NCGC00095438-05	196.073559	-0.6685300000000001	missing	nihnp	pluskal_nih_05P_A4_id
MGSRCZKZVOBKFT-UHFFFAOYSA-N	MGSRCZKZVOBKFT	Cc1cc(O)c(C(C)C)cc1	Cc1cc(O)c(C(C)C)cc1	THYMOL	"THYMOL;89-83-8;2-Isopropyl-5-methylphenol;Thyme camphor;5-Methyl-2-isopropylphenol;6-Isopropyl-m-cresol;5-Methyl-2-(1-methylethyl)phenol;Thymic acid;3-p-Cymenol;p-Cymen-3-ol;3-Hydroxy-p-cymene;6-Isopropyl-3-methylphenol;Phenol, 5-methyl-2-(1-methylethyl)-;Isopropyl cresol;m-Thymol;5-methyl-2-(propan-2-yl)phenol;Apiguard;5-methyl-2-propan-2-ylphenol;5-Methyl-2-isopropyl-1-phenol;3-Methyl-6-isopropylphenol;1-Hydroxy-5-methyl-2-isopropylbenzene;p-Cymene, 3-hydroxy-;m-Cresol, 6-isopropyl-;1-Methyl-3-hydroxy-4-isopropylbenzene;2-Hydroxy-1-isopropyl-4-methylbenzene;6-Isopropyl-p-cresol;2-isopropyl-5-methyl-phenol;FEMA No. 3066;Phenol, 2-isopropyl-5-methyl-;3-Hydroxy-1-methyl-4-isopropylbenzene;THYMOLUM;NSC 11215;NSC-11215;NSC-47821;NSC-49142;CHEMBL29411;DTXSID6034972;CHEBI:27607;3J50XA376E;NCGC00159373-02;NCGC00159373-04;2-iso-Propyl-d7-5-Methyl-d3-phenol--d3;Thymol (natural);Cymophenol, alpha-;DTXCID4014972;WLN: QR C1 FY1&1;Caswell No. 856A;FEMA Number 3066;CAS-89-83-8;CCRIS 7299;HSDB 866;Thymol [JAN:NF];EINECS 201-944-8;EPA Pesticide Chemical Code 080402;Thymate;UNII-3J50XA376E;AI3-00708;Thymol, puriss.;Thymol & propolis;MFCD00002309;Thymol (TN);Thymol,(S);thymol crystal puriss;Thymol, FCC, FG;THYMOLUM [HPUS];Thymol (JP17/NF);THYMOL [VANDF];THYMOL [FHFI];THYMOL [HSDB];THYMOL [INCI];THYMOL [FCC];THYMOL [JAN];THYMOL [USP-RS];THYMOL [WHO-DD];THYMOL [II];THYMOL [MI];THYMOL [MART.];EC 201-944-8;Thymol, analytical standard;Thymol, >=98.5%;SCHEMBL22165;5-Methyl-2-Isopropyl Phenol;MLS001074692;BIDD:ER0658;THYMOL [EP MONOGRAPH];GTPL2499;5-methyl-2-propan-2-yl-phenol;1e06;HMS2267P15;HY-N6810;NSC11215;NSC47821;NSC49142;5-methyl-2-(1-methylethyl)-phenol;Tox21_111613;Tox21_300358;BBL011604;BDBM50240432;s5157;STK397445;Thymol, tested according to Ph.Eur.;AKOS000119786;Tox21_111613_1;CCG-266209;DB02513;KS-5170;LMPR0102090029;MB00129;Thymol, SAJ first grade, >=98.0%;1-methyl-3-hydroxy-4-isopropyl benzene;NCGC00159373-03;NCGC00159373-05;NCGC00254459-01;AC-34742;SMR000471893;DB-002030;CS-0008421;FT-0612711;M0410;EN300-17999;C09908;D01039;Thymol, primary pharmaceutical reference standard;A845314;A861043;AE-562/43461428;Q408883;SR-01000763796;SR-01000763796-2;W-100357;Thymol, Standard for quantitative NMR, TraceCERT(R);Z57127464;BENZENE,2-HYDROXY,1-ISOPROPYL,4-METHYL   THYMOL;F0001-2201;Thymol, European Pharmacopoeia (EP) Reference Standard;Thymol, United States Pharmacopeia (USP) Reference Standard;Thymol, meets analytical specification of Ph. Eur., BP, NF, 99-101%;""Thymol, Pharmaceutical Secondary Standard; Certified Reference Material"";NCGC00159373-06"	150.104465	2.2521900000000006	missing	nihnp	pluskal_nih_05P_A4_id
WMBWREPUVVBILR-WIYYLYMNSA-N	WMBWREPUVVBILR	O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	(-)-Epigallocatechin gallate	"(-)-Epigallocatechin gallate;EGCG;989-51-5;Epigallocatechin gallate;Epigallocatechin 3-gallate;Tea catechin;Epigallocatechin-3-gallate;(-)-Epigallocatechin-3-o-gallate;Teavigo;Epigallocatechin-3-monogallate;(-)-epigallocatechin 3-gallate;(-)-Epigallocatechol gallate;(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate;Catechin deriv.;PF-EGCg 90;NVP-XAA 723;BQM438CTEL;(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;CHEBI:4806;CHEMBL297453;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;DTXSID1029889;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate;(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate;Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester;DTXCID80567;CAS-989-51-5;SMR000449288;CCRIS 3729;SR-01000759328;UNII-BQM438CTEL;L-Epigallocatechin gallate;Epigallocate;Sunphenon;EPIGALOCATECHIN GALLATE;(-)-EGCG;Epigallocic acid;Teatannin II;2kdh;3oob;4awm;(-)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate;(-)-epigallocatechin 3-O-gallate;KDH;Epigallocatechol, 3-gallate, (-)-;Epigallocatechingallate;Epigallocatcchin Gallate;Epigallocatechin-gallate;Epigallocatechol Gallate;Spectrum_000316;SpecPlus_000277;Spectrum2_000168;Spectrum3_000244;Spectrum4_001541;Spectrum5_000102;Galloyl-L-epigallocatechol;EGCG [WHO-DD];EGCG [MI];3-O-Galloylepigallocatechin;(-)-Epigallocatechin gallat;(-)-Epigallocatehin gallate;SCHEMBL35258;BSPBio_001628;epigallocatechin-gallate-(-);KBioGR_002002;KBioSS_000796;SPECTRUM210239;cid_65064;MLS000758300;MLS001424000;DivK1c_006373;SPBio_000035;Epigallocatechin monogallate, B;GTPL7002;MEGxp0_001166;ACon1_001054;KBio1_001317;KBio2_000796;KBio2_003364;KBio2_005932;KBio3_001128;(-)-cis-3,3',4',5,5',7-Hexahydroxy-flavane-3-gallate;HMS2051K21;HMS3649E08;3-O-Galloyl-(-)-epigallocatechin;EPIGALLOCATECHIN 3-O-GALLATE;Tox21_201468;Tox21_303457;BDBM50070942;CCG-38378;FR-109;LMPK12030005;s2250;AKOS015918182;CS-1258;DB12116;DS-9030;EPIGALLOCATECHIN GALLATE [INCI];NC00078;SDCCGMLS-0066550.P001;(-)-Epigallocatechin gallate, >=95%;""(-)-Epigallocatechin-3-gallate; EGCG"";NCGC00164319-01;NCGC00164319-02;NCGC00164319-03;NCGC00164319-04;NCGC00164319-06;NCGC00257243-01;NCGC00259019-01;(-)-Epigallocatechin gallate (85% (-)-epigallocatechin gallate, 10% (-)-epigallocatechin, 5% (-)- epicatechin gallate);AC-34075;BP-30205;HY-13653;E0694;SW197458-3;C09731;M01719;(-)-Epigallocatechin gallate, >=97.0% (HPLC);(-)-Epigallocatechin gallate, analytical standard;A845931;Gallic acid, 3-ester with epigallocatechol, (-)-;Q393339;SR-01000946601;(-)-EPIGALLOCATECHIN-3-O-GALLATE [USP-RS];Q-100914;SR-01000759328-5;SR-01000759328-6;SR-01000946601-1;Epigallocatechin-3-gallate 1000 microg/mL in Acetonitrile;(-)-Epigallocatechin gallate, >=80% (HPLC), from green tea;Epigallocatechin gallate, primary pharmaceutical reference standard;(-)-Epigallocatechin-3-O-gallate, United States Pharmacopeia (USP) Reference Standard;(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2,3,4-trihydroxybenzoate;""Epigallocatechin gallate, Pharmaceutical Secondary Standard; Certified Reference Material"";(-)-cis-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1(2H)-benzopyran-3-yl Gallate;(-)-EPIGALLOCATECHIN GALLATE (85% (-)-EPIGALLOCATECHIN GALLATE, 10% (-)-EPIGALLOCATECHIN, 5% (-)-EPICATECHIN GALLATE);(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]3,4,5-trihydroxybenzoate;3,4,5-Trihydroxybenzoic acid (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester;3,4-Dihydro-5,7-dihydroxy-2R-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3R-yl-3,4,5-trihydroxybenzoate;Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)-;Benzoic acid, 3,4,5-trihydroxy-,(2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester;NCGC00164319-09"	458.084911	-2.09262	both	nihnp	pluskal_nih_05P_A4_id
KIGVXRGRNLQNNI-UHFFFAOYSA-N	KIGVXRGRNLQNNI	COc1c(O)c2c(cc1O)oc(-c1cc(O)c(O)cc1)c(OC)c2=O	COc1c(O)c2c(cc1O)oc(-c1cc(O)c(O)cc1)c(OC)c2=O	Axillarin	Axillarin;5188-73-8;Quercetagetin 3,6-dimethyl ether;3,6-Dimethoxyquercetagetin;3',4',5,7-Tetrahydroxy-3,6-dimethoxyflavone;CF7D7U7ZK2;CHEBI:2941;CHEMBL487810;3,6-Dimethoxy-5,7,3',4'-tetrahydroxyflavone;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-;DMQT;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-1-benzopyran-4-one;AKSILARIN;UNII-CF7D7U7ZK2;3-O-METHYLPATULETIN;MEGxp0_000118;SCHEMBL1155670;ACon1_000535;3,6-DIMETHYLQUERCETAGETIN;DTXSID80199840;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one;BDBM50242286;LMPK12112990;NCGC00168986-01;3',4',5,7-tetrahydroxy-3,6-dimethoxy-flavone;Q598356;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one;NCGC00168986-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one;NCGC00168986-02	346.068867	-0.3834100000000002	both	nihnp	pluskal_nih_05P_A4_id
YCCILVSKPBXVIP-UHFFFAOYSA-N	YCCILVSKPBXVIP	OCCc1ccc(O)cc1	OCCc1ccc(O)cc1	2-(4-Hydroxyphenyl)ethanol	"2-(4-Hydroxyphenyl)ethanol;Tyrosol;501-94-0;4-(2-Hydroxyethyl)phenol;4-Hydroxyphenethyl alcohol;4-Hydroxyphenylethanol;4-Hydroxybenzeneethanol;p-Hydroxyphenethyl alcohol;Benzeneethanol, 4-hydroxy-;p-Tyrosol;4-Hydroxyphenylethyl alcohol;2-(4-Hydroxyphenyl)ethyl Alcohol;MFCD00002902;p-Thyrosol;NSC 59876;2-(P-HYDROXYPHENYL)ETHANOL;Metoprolol IMpurity 07;4-hydroxy-Benzeneethanol;1AK4MU3SNX;p-Hydroxyphenylethyl alcohol;4-(2-Hydroxy-ethyl)-phenol;CHEMBL53566;CHEBI:1879;NSC-59876;p-hydroxyphenylethanol;Tyrosol C;SMR000857159;p-HPEA;4-hydroxyphenethylalcohol;EINECS 207-930-8;UNII-1AK4MU3SNX;beta-(4-Hydroxyphenyl)ethanol;4-tyrosol;YRL;Tyrosol ,(S);4-hydroxybenzenethanol;4-(Hydroxyethyl)phenol;p-Hydroxy-benzeneethanol;TYROSOL [MI];b-(p-Hydroxyphenyl)ethanol;bmse000173;b-(4-Hydroxyphenyl)ethanol;4-Hydroxyphenylmethylcarbinol;2-(p-hydroxyphenyl) ethanol;SCHEMBL43838;(4-Hydroxyphenethyl) alcohol;2-(4-hydroxyphenyl) ethanol;2-(4-hydroxyphenyl)-ethanol;beta-(p-Hydroxyphenyl)ethanol;MLS001332423;MLS001332424;Phenethyl alcohol, p-hydroxy-;Ethanol, 2-(4-hydroxyphenyl);DTXSID8060111;SCHEMBL10620528;.beta.-(p-Hydroxyphenyl)ethanol;2-(4-Hydroxyphenyl)-1-ethanol;Ethanol, 2-(4-hydroxyphenyl)-;.beta.-(4-Hydroxyphenyl)ethanol;HMS2230E12;2-(4-Hydroxyphenyl)ethanol, 98%;BCP34277;HY-N0474;NSC59876;STR02735;HYDROXYPHENETHYL ALCOHOL, P-;BDBM50339585;s3773;AKOS000280287;AC-2493;CCG-266147;CS-W019782;KS-5274;NCGC00246994-01;SY001653;DB-019455;AM20060146;FT-0608647;H0720;A14486;C06044;EN300-116733;2-(4-Hydroxyphenyl)ethanol, analytical standard;""NSC 59876; p-HPEA;4-Hydroxyphenethyl alcohol"";Q402607;METOPROLOL TARTRATE IMPURITY G [EP IMPURITY];METOPROLOL SUCCINATE IMPURITY G [EP IMPURITY];TYROSOL (CONSTITUENT OF RHODIOLA ROSEA) [DSC];F0001-1309;Z1250886919;947D0361-23C6-4863-8346-22AB05108AC5;""4-hydroxy-Benzeneethanol;4-Hydroxyphenylethanol;beta-(4-Hydroxyphenyl)ethanol"";NCGC00246994-03"	138.06808	0.4098799999999999	missing	nihnp	pluskal_nih_05P_A4_id
OOGPWQHGQYUIAW-KDGFOEJISA-N	OOGPWQHGQYUIAW	CC(O)(CC(=O)O)CC(=O)OC1C(OC(=O)C=Cc2cc(O)c(O)cc2)CC(O)(C(=O)O)CC1OC(=O)C=Cc1cc(O)c(O)cc1	CC(O)(CC(=O)O)CC(=O)OC1[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1	4-O-(4-Carboxy-3-hydroxy-3-methylbutanoyl)-3,5-di-O-caffeoylquinic acid	4-O-(4-Carboxy-3-hydroxy-3-methylbutanoyl)-3,5-di-O-caffeoylquinic acid;(1S,3R,4S,5R)-4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid;(3R,5R)-4-(3,5-dihydroxy-3-methyl-5-oxo-pentanoyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxy-cyclohexanecarboxylic acid;NCGC00385821-01!(3R,5R)-4-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid;NCGC00385821-01	660.169035	-0.7627599999999986	both	nihnp	pluskal_nih_05P_A4_id
FCWYNTDTQPCVPG-UQWVPHONSA-N	FCWYNTDTQPCVPG	C=C1CCC2C(C)(C)C(O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2	C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1COc1cc2c(cc1)ccc(=O)o2	Gummosin	Gummosin;51819-92-2;542T19XMXU;7-[[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one;UNII-542T19XMXU;DTXSID50199771;Q27261153;2H-1-BENZOPYRAN-2-ONE, 7-(((1S,4AS,6S,8AR)-DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-;2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,8A.BETA.))-;NCGC00385827-01!7-[[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one;NCGC00385827-01	382.214409	4.950460000000005	positive	nihnp	pluskal_nih_05P_A4_id
ISNRVVKKHPECQN-UHFFFAOYSA-N	ISNRVVKKHPECQN	O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	NCGC00385832-01!5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	NCGC00385832-01!5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;NCGC00385832-01	594.15847	-3.7986	both	nihnp	pluskal_nih_05P_A4_id
HCZKYJDFEPMADG-UHFFFAOYSA-N	HCZKYJDFEPMADG	CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(O)c(O)cc1	CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(O)c(O)cc1	NORDIHYDROGUAIARETIC ACID	"NORDIHYDROGUAIARETIC ACID;500-38-9;NDGA;Dihydronorguaiaretic acid;Actinex;4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;Norhydroguaiaretic acid;Norguaiaretic acid, dihydro-;1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-;Dinorguaiaretic acid, dihydro-;NSC 4291;4,4'-(2,3-Dimethyltetramethylene)dipyrocatechol;2,3-Bis(3,4-dihydroxyphenylmethyl)butane;nordihydroguaretic acid;Pyrocatechol, 4,4'-(2,3-dimethyltetramethylene)di-;4,4'-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol);CHEMBL52;NordihydroGuaiareticAcid-d6;Butane, 1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-;MLS000069451;CHEBI:7625;DTXSID5022437;beta,gamma-Dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butane;NSC4291;""CHX 100; Masoprocol; meso-NDGA"";nordihydroguaiaretate;1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane;NSC682984;4,4'-(2,3-dimethylbutane-1,4-diyl)dibenzene-1,2-diol;4,4'-(2,3-dimethylbutane-1,4-diyl)bis(benzene-1,2-diol);SMR000059049;nordihydroguaiaretic acid (ndga);1346600-58-5;nordihydroguiaretic acid;CCRIS 1399;EINECS 207-903-0;Norguaiaretic acid, dihydro;NSC 682984;AI3-23059;""NDGA;Masoprocol"";NCGC00015741-06;2,3-Dimethyl-1,4-bis(3,4-dihydroxyphenyl)butane;MFCD00002206;LOX inhibitor, N/A;Spectrum_001146;4,4'-(2,3-Dimethyl-1,4-butanediyl)bis(1,2-benzenediol);nordihydroguajaretic acid;Spectrum5_000735;cid_4534;Oprea1_368609;KBioGR_002349;KBioSS_001626;KBioSS_002352;MLS002153435;MLS006011710;DivK1c_000999;SCHEMBL135976;DTXCID702437;GTPL4265;rel-4,4'-((2R,3S)-2,3-Dimethylbutane-1,4-diyl)bis(benzene-1,2-diol);BDBM32020;HCZKYJDFEPMADG-UHFFFAOYSA-;HMS503G19;KBio1_000999;KBio2_001626;KBio2_002349;KBio2_004194;KBio2_004917;KBio2_006762;KBio2_007485;KBio3_002828;Nordihydro Guaiaretic Acid-[d6];4,4'-(2,3-Dimethyl-1,4-butanediyl)bis-1,2-benzenediol;NDGA (Nordihydroguaiaretic acid);cMAP_000026;NINDS_000999;HMS2232L16;HMS3370G10;HMS3649M15;BCP08590;HY-N0198;Tox21_302171;4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol;s3984;STL570288;AKOS003367978;CCG-207935;CS-1431;SDCCGSBI-0050852.P002;IDI1_000999;NDGA - CAS 500-38-9;SMP2_000272;4,3-Dimethyltetramethylene)dipyrocatechol;NCGC00015741-04;NCGC00015741-05;NCGC00015741-08;NCGC00015741-09;NCGC00015741-13;NCGC00089785-02;NCGC00089785-03;NCGC00255380-01;AC-24202;AS-58406;CAS-500-38-9;NCI60_003992;WLN: QR BQ D1Y1&Y1&1R CQ DQ;XN163193;D0800;FT-0606781;Nordihydroguaiaretic acid, >=97.0% (HPLC);.beta.,.delta.-bis(3,4-dihydroxyphenyl)butane;4,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol);F17140;N-8500;1, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-;Pyrocatechol,4'-(2,3-dimethyltetramethylene)di-;A913176;Butane,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-;SR-01000003007;Q7050774;SR-01000003007-2;Z2065671207;PYROCATECHOL,4'- (2,3-DIEMTHYLTETRAMETHYLENE) DI-;4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyrocatechol;.beta.,.gamma.-Dimethyl-.alpha.,.delta.-bis(3,4-dihydroxyphenyl)butane;4-[4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol;Nordihydroguaiaretic acid, >=90% (HPLC), from Larrea divaricata (creosote bush);NCGC00015741-12"	302.151809	1.6073399999999998	negative	nihnp	pluskal_nih_05P_A5_id
ILEDWLMCKZNDJK-UHFFFAOYSA-N	ILEDWLMCKZNDJK	O=c1ccc2cc(O)c(O)cc2o1	O=c1ccc2cc(O)c(O)cc2o1	Esculetin	Esculetin;305-01-1;6,7-DIHYDROXYCOUMARIN;Aesculetin;6,7-Dihydroxy-2H-chromen-2-one;Cichorigenin;Esculetol;Cichoriin aglucon;Esculatin;Esculin aglucon;Esculin aglycon;Cichoriin aglycon;Asculetine;6,7-dihydroxychromen-2-one;2H-1-Benzopyran-2-one, 6,7-dihydroxy-;6,7-Dihydroxy-2H-1-benzopyran-2-one;6,7-Dihydroxy-2-benzopyrone;Coumarin, 6,7-dihydroxy-;91753-33-2;NSC 26428;6,7-bis(oxidanyl)chromen-2-one;6,7-Dihydroxycounmarin;MFCD00006874;MLS000069479;CHEMBL244743;SM2XD6V944;CHEBI:490095;2,6-Dihydroxy-7H-chromen-7-one;6,7-dihydroxy-1-benzopyran-2-one;NSC26428;NSC-26428;SMR000059055;esculetine;CCRIS 7065;EINECS 206-161-5;BRN 0152788;UNII-SM2XD6V944;Esculetol);Aesculetin ,(S);Cichorigenin|Aesculetin;Spectrum_001166;Aesculetin (cichorigenin;6,7-dihydroxy-coumarin;SpecPlus_000334;ESCULETIN [MI];ESCULETIN [INCI];Prestwick0_000940;Prestwick1_000940;Prestwick2_000940;Prestwick3_000940;Spectrum2_000586;Spectrum3_000752;Spectrum4_001886;Spectrum5_000512;bmse000986;Oprea1_719746;SCHEMBL24641;6,7-Dihydroxy-2-chromenone;BSPBio_000880;BSPBio_002364;KBioGR_002416;KBioSS_001646;5-18-03-00202 (Beilstein Handbook Reference);6,7-Dihydroxycoumarin, 8CI;DivK1c_006430;Esculetin, analytical standard;SPECTRUM1500899;SPBio_000432;SPBio_003049;6,7-Dihydroxycoumarin, 98%;BPBio1_000968;GTPL5180;DTXSID3075383;BDBM34571;cid_5281416;KBio1_001374;KBio2_001646;KBio2_004214;KBio2_006782;KBio3_001584;DTXSID801293090;HMS1570L22;HMS1921M14;HMS2097L22;HMS2233G24;HMS3373K09;KUC108669N;ALBB-023362;AMY25634;EX-A6796;HY-N0284;Coumarin, 6,7-dihydroxy- Esculetin;BBL037229;CCG-38509;s4711;STL560155;6,7-Dihydroxy-2H-chromen-2-one #;AKOS000276955;Esculetin [Matrix for MALDI-TOF/MS];SDCCGMLS-0066669.P001;2,6-Dihydroxy-7H-1-benzopyran-7-one;SMP2_000093;NCGC00016425-01;NCGC00016425-02;NCGC00016425-03;NCGC00016425-04;NCGC00016425-05;NCGC00016425-06;NCGC00094873-01;NCGC00094873-02;AC-18400;AC-34573;AS-11863;CAS-305-01-1;KSC-11-243-1;NCI60_002119;SY036794;DB-014626;AB00489955;CS-0008780;E0386;E1287;FT-0620854;A14553;C09263;E-3400;E-3401;O11524;2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9CI);A820407;SR-01000721907;Q3058018;SR-01000721907-2;BRD-K58149231-001-06-9;BRD-K58149231-001-10-1;B0005-464319;Esculetin, European Pharmacopoeia (EP) Reference Standard;HFC;NCGC00016425-09	178.026609	0.7508499999999998	negative	nihnp	pluskal_nih_05P_A5_id
YTFVRYKNXDADBI-SNAWJCMRSA-N	YTFVRYKNXDADBI	COc1cc(C=CC(=O)O)cc(OC)c1OC	COc1cc(/C=C/C(=O)O)cc(OC)c1OC	3,4,5-TRIMETHOXYCINNAMIC ACID	3,4,5-TRIMETHOXYCINNAMIC ACID;90-50-6;20329-98-0;O-Methylsinapic acid;3-(3,4,5-trimethoxyphenyl)acrylic acid;3,4,5-Trimethoxyphenylacrylic acid;SINAPIC ACID METHYL ETHER;(E)-3-(3,4,5-trimethoxyphenyl)acrylic acid;(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid;NSC 66175;3,4,5-Trimethoxy-trans-cinnamic acid;3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid;3,4,5-Trimethoxy cinnamic acid;(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid;2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, (2E)-;Cinnamic acid, 3,4,5-trimethoxy-;MFCD00004388;trans-3,4,5-Trimethoxycinnamic acid;NSC66175;(2E)-3-(3,4,5-trimethoxyphenyl)acrylic acid;NSC-66175;2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-;C9096D920O;Cinnamic acid, 3,4,5-trimethoxy-, (E)-;2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, (E)-;SMR000371917;EINECS 201-999-8;BRN 1537834;CHEBI:566519;O-Methylsinapate;Spectrum5_000448;bmse010224;3,5-Trimethoxycinnamic acid;3,4,5-Trimethoxy cinnamate;BSPBio_002796;SPECTRUM290032;2-10-00-00354 (Beilstein Handbook Reference);MLS000757621;MLS002207275;SCHEMBL207441;CHEMBL501235;Cinnamic acid,4,5-trimethoxy-;3,4,5-Trimethoxyphenylacrylate;UNII-C9096D920O;BDBM232204;DTXSID701298647;HMS2232E22;HMS3886I07;3, 4, 5-Trimethoxycinnamic Acid;ALBB-007558;(e)-3,4,5-trimethoxycinnamic acid;3,4,5-Trimethoxybenzeneacrylic acid;BBL011951;CCG-39479;s4961;STK500969;AKOS000120453;3,4,5-Trimethoxycinnamic acid, 97%;BS-4465;CS-W012839;HY-W012123;SDCCGMLS-0066950.P001;3,4,5-Trimethoxycinnamic acid (TMCA);NCGC00095563-01;NCGC00095563-02;2-Propenoic acid,4,5-trimethoxyphenyl)-;AC-16693;AC-24565;AC-34784;AS-11999;3-(3,4,5-Trimethoxyphenyl)propenoic acid;(E)-3-(3,4,5-trimethoxyphenyl)acrylicacid;3,4,5-Trimethoxycinnamic acid, pred. trans;3-(3,5-Trimethoxyphenyl)-2-propenoic acid;T1104;EN300-16919;(E)-3-(3,4,5-trimethoxyphenyl) acrylic acid;3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid;EN300-832999;AS-871/13102032;SR-01000773278;3,4,5-Trimethoxycinnamic acid, predominantly trans;SR-01000773278-2;W-100329;(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid;BRD-K63758740-001-02-3;Q30061098;F3284-8534;Z2315575393;646E4CC1-F441-40D8-B1BB-87A43D1B3600;3,4,5-Trimethoxycinnamic acid, analytical reference material;NCGC00095563-03	238.084124	0.36826	missing	nihnp	pluskal_nih_05P_A5_id
CCNKTMMNRPJQHV-SFHVURJKSA-N	CCNKTMMNRPJQHV	O=C(CCc1ccccc1)CC(O)CCc1ccccc1	O=C(CCc1ccccc1)C[C@@H](O)CCc1ccccc1	Dihydroyashabushiketol	Dihydroyashabushiketol;24192-01-6;(5S)-5-HYDROXY-1,7-DIPHENYLHEPTAN-3-ONE;MEGxp0_001146;ACon1_001038;NCGC00169735-01;Dihydroyashabushiketol, >=95% (LC/MS-ELSD);NCGC00169735-02	282.16198	3.4626800000000024	missing	nihnp	pluskal_nih_05P_A5_id
KDJVHSVOXOZBDR-UHFFFAOYSA-N	KDJVHSVOXOZBDR	CC(C)(O)c1cc2c3oc(=O)ccc3ccc2o1	CC(C)(O)c1cc2c3oc(=O)ccc3ccc2o1	Oroselol	Oroselol;1891-25-4;8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one;ZAL9QWX7F8;2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-hydroxy-1-methylethyl)-;2H-Furo[2,3-h]-1-benzopyran-2-one, 8-(1-hydroxy-1-methylethyl)-;8-(2-HYDROXYPROPAN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE;UNII-ZAL9QWX7F8;DTXSID10940423;XO163797;5'-(1-HYDROXY-1-METHYLETHYL)ANGELICIN;A815584;8-(2-oxidanylpropan-2-yl)furo[2,3-h]chromen-2-one;8-(2-hydroxypropan-2-yl)-2-furo[2,3-h][1]benzopyranone;8-(2-Hydroxypropan-2-yl)-2H-furo[2,3-h][1]benzopyran-2-one;8-(1-HYDROXY-1-METHYLETHYL)-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE;NCGC00385867-01!8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one;5-BENZOFURANACRYLIC ACID, 4-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)-, .DELTA.-LACTONE;NCGC00385867-01	244.073559	2.7549400000000013	missing	nihnp	pluskal_nih_05P_A5_id
ZSKDVJYWOHBGNI-UHFFFAOYSA-N	ZSKDVJYWOHBGNI	O=C(O)c1cc(-c2cc(O)c(O)cc2)c2cc(O)c(O)cc2c1	O=C(O)c1cc(-c2cc(O)c(O)cc2)c2cc(O)c(O)cc2c1	KS IV	KS IV;121242-02-2;4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid;3-Carboxy-6,7-dihydroxy-1-(3',4'-dihydroxy)phenylnaphthalene;SCHEMBL5825926;DTXSID40153201;4-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-2-naphthalen;1-(3,4-Dihydroxyphenyl)-6,7-dihydroxynaphthalene-3-carboxylic acid;3-Carboxy-6,7-dihydroxy-1-(3',4'-dihydroxyphenyl)-naphthalene;6,7-dihydroxy-4-(3,4-dihydroxy phenyl)naphthalene-2-carboxylic acid;NCGC00385879-01	312.063388	0.3146099999999997	negative	nihnp	pluskal_nih_05P_A5_id
HSHNITRMYYLLCV-UHFFFAOYSA-N	HSHNITRMYYLLCV	Cc1cc(=O)oc2c1ccc(O)c2	Cc1cc(=O)oc2c1ccc(O)c2	4-methylumbelliferone	4-methylumbelliferone;90-33-5;Hymecromone;7-HYDROXY-4-METHYLCOUMARIN;7-Hydroxy-4-methyl-2H-chromen-2-one;Imecromone;beta-Methylumbelliferone;Cantabiline;Cholestil;Mendiaxon;4-Methyl-7-hydroxycoumarin;Bilcolic;Bilicante;Cantabilin;4-MU;Coumarin 4;Cholonerton;Hymecromon;Crodimon;Eurogale;Medilla;Cumarote-C;Omega 127;Pilot 447;2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-;4-Methylumbelliferon;Himecromona;Hymecromonum;NSC 9408;NSC 19026;7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran;7-Hydroxy-4-methyl-2H-1-benzopyran-2-one;7-hydroxy-4-methylchromen-2-one;LM 94;Coumarin, 7-hydroxy-4-methyl-;LM-94;7-hydroxy-4-methyl-chromen-2-one;MFCD00006866;7-hydroxy-4-methyl-coumarin;2H-1-Benzopyran, 7-hydroxy-4-methyl-2-oxo-;2H-1-Benzopyren-2-one, 7-hydroxy-4-methyl-;7-Hydroxy-4-methyl-2-oxo-3-chromene;4-Methylumbelliferone (4-MU);NSC9408;NSC-9408;NSC19026;NSC-19026;.beta.-Methylumbelliferone;79566-13-5;7-hydroxy-4-methyl coumarin;4-Methyl-7-hydroxy-coumarin;CHEMBL12208;Resocyanine;DTXSID8025670;CHEBI:17224;3T5NG4Q468;2-Hydroxy-4-methyl-7H-chromen-7-one;CAS-90-33-5;NCGC00016345-01;Imecromone [DCIT];DTXCID805670;METHYLUMBELLIFERONE, BETA;WLN: T66 BOVJ E1 IQ;Cholspasmin;Hymechrome;Hymecromonum [INN-Latin];Himecromona [INN-Spanish];SMR000471886;4-Methylumbelliferon [Czech];4 Methylumbelliferone;CCRIS 5926;EINECS 201-986-7;BRN 0142217;Himecol;UNII-3T5NG4Q468;AI3-08085;Biliton H;2H-1-Benzopyran-2-one,7-hydroxy-4-methyl-;Hymecromohe,(S);Cantabiline (TN);4MU;Hymecromone [USAN:INN:BAN:JAN];ZZ1;A-Methylumbelliferone;4-methyl umbelliferone;4-Methyl-umbelliferone;Coumarin derivative, 3b;HYMECROMONE [MI];Maybridge1_002078;Prestwick0_000901;Prestwick1_000901;Prestwick2_000901;Prestwick3_000901;HYMECROMONE [INN];HYMECROMONE [JAN];Umbelliferone, 4-methyl-;HYMECROMONE [USAN];7-Hydroxy-4-methlcoumarin;7H-1-Benzopyran-7-one, 2-hydroxy-4-methyl-;Methylumbelliferone, .beta.;4-methyl-7-hydroxy-cumarin;7-hydroxy-4-methyl-coumari;HYMECROMONE [MART.];SCHEMBL24150;BSPBio_000742;HYMECROMONE [WHO-DD];5-18-01-00439 (Beilstein Handbook Reference);7-hydroxy-4-methyl coumarine;MLS001074671;MLS004491718;4-Methyl-7-hydroxyl Coumarin;SPBio_002941;4-Methylumbelliferone - 4-MU;BPBio1_000818;MEGxp0_001898;7-hydroxy-4-methyl-2-coumarin;4-Methylumbelliferone, >=98%;ACon1_002401;cid_5280567;HMS547G10;Hymecromone (JP17/USAN/INN);7-Hydroxy-4-methyl-2-chromenone;HMS1570F04;HMS2097F04;HMS2267L19;HMS3264E04;HMS3655L16;HMS3714F04;HYMECROMONE [EP MONOGRAPH];Pharmakon1600-01506174;BCP06770;HY-N0187;Tox21_110385;Tox21_300915;BBL000531;BDBM50022178;CCG-47894;NSC760397;s2256;STK364326;7-Hydroxy-4-methyl-2H-2-chromenone;AKOS000119370;Tox21_110385_1;AM85958;CS-7560;DB07118;NSC-760397;NCGC00016345-02;NCGC00016345-03;NCGC00016345-04;NCGC00016345-05;NCGC00016345-08;NCGC00016345-09;NCGC00169880-01;NCGC00169880-02;NCGC00257522-01;7-Hydroxy-4-methyl-2H-chromen-2-one #;AC-22306;AS-13247;NCI60_042099;SY017941;DB-029370;2-Hydroxy-4-methyl-7H-1-benzopyran-7-one;AB00443536;FT-0602257;FT-0658701;FT-0660634;M0453;SW197287-3;EN300-16753;C03081;D00170;D70647;M-5410;7-Hydroxy-4-methylcoumarin|4-Methylumbelliferone;AB00443536_08;A843515;Q904431;SR-01000637483;SR-01000637483-1;SR-01000637483-3;BRD-K46424862-001-02-6;BRD-K46424862-001-04-2;Z56763041;F0849-0318;F1918-0038;NCGC00016345-11	176.047344	1.76137	negative	nihnp	pluskal_nih_05P_A6_id
SIVAITYPYQQYAP-UHFFFAOYSA-N	SIVAITYPYQQYAP	COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1	COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1	Mosloflavone	Mosloflavone;740-33-0;5-Hydroxy-6,7-dimethoxyflavone;5-Hydroxy-6,7-dimethoxy-2-phenyl-4H-chromen-4-one;5-hydroxy-6,7-dimethoxy-2-phenylchromen-4-one;5-HYDROXY-6,7-DIMETHOXYLFLAVONE;4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-phenyl-;F4DL1FN60Q;UNII-F4DL1FN60Q;CHEMBL52676;SCHEMBL971985;6,7-DIMETHOXYBAICALEIN;MEGxp0_001406;ACon1_000627;DTXSID00224789;6,7-DI-O-METHYLBAICALEIN;CHEBI:157727;HY-N2036;LMPK12111099;MFCD00601540;BAICALEIN-6,7-DIMETHYL ETHER;AKOS016013392;NCGC00168899-01;AC-34609;MS-24281;FLAVONE, 5-HYDROXY-6,7-DIMETHOXY-;CS-0018526;FT-0698911;F17701;5-Hydroxy-6,7-dimethoxy-2-phenyl-chromen-4-one;BRD-K65492022-001-01-8;Q27277625;5-Hydroxy-6,7-dimethoxy-2-phenyl-4H-chromen-4-one #;NCGC00168899-02	298.084124	1.88702	positive	nihnp	pluskal_nih_05P_A6_id
PIYCCGIPUXJHIW-UHFFFAOYSA-N	PIYCCGIPUXJHIW	CC(O)C(O)c1ccc(O)cc1	CC(O)C(O)c1ccc(O)cc1	p-hydroxyphenylpropylene glycol	p-hydroxyphenylpropylene glycol;SCHEMBL15240610;CHEBI:192580;1-(4-Hydroxyphenyl)-1,2-propanediol;1-(4-HYDROXYPHENYL)PROPANE-1,2-DIOL;NCGC00385614-02	168.078644	0.28928	missing	nihnp	pluskal_nih_05P_A6_id
QHLKSZBFIJJREC-SPSUIZEHSA-N	QHLKSZBFIJJREC	COc1c(O)ccc(-c2c(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1	55033-90-4	55033-90-4;Isorhamnetin-3-O-neohespeidoside;Isorhamnetin-3-O-nehesperidine;Isorhamnetin 3-O-neohesperoside;Isorhamnetin 3-O-neohesperidin;CALENDOFLAVOSIDE;isorhamnetin 3-O-neohesperidoside;3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one;Isorhamnetin 3-O-neohespeidoside;Isorhamnetin 3-neohesperoside;CHEMBL442566;CHEBI:189462;DTXSID201298666;HY-N0778;MFCD11042252;AKOS037514705;AS-75911;CS-0009798;3-[(2-O-alpha-L-Rhamnosyl-beta-D-glucopyranosyl)oxy]-3'-methoxy-4',5,7-trihydroxyflavone;NCGC00385828-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one;NCGC00385828-01	624.169035	-3.6046999999999967	both	nihnp	pluskal_nih_05P_A6_id
WKIHBIBUCQPPBY-NQIIRXRSSA-N	WKIHBIBUCQPPBY	O=C(Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1)c1cc(O)c(O)c(O)c1	O=C(Oc1cc(O)c2C[C@@H](O)[C@H](c3cc(O)c(O)cc3)Oc2c1)c1cc(O)c(O)c(O)c1	CHEMBL4471702	CHEMBL4471702;SCHEMBL15773519;[(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate;NCGC00385833-01	442.089997	-1.68691	both	nihnp	pluskal_nih_05P_A6_id
DCERMUGUBKSKBM-DSEJFMNZSA-N	DCERMUGUBKSKBM	COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2oc(=O)ccc2c1	COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(=O)ccc2c1	Hymexelsin	Hymexelsin;MEGxp0_002030;ACon0_001072;NCGC00385834-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one;NCGC00385834-01	486.137341	-3.008149999999997	both	nihnp	pluskal_nih_05P_A6_id
JVAZJLFFSJARQM-RMPHRYRLSA-N	JVAZJLFFSJARQM	CCCCCCOC1OC(CO)C(O)C(O)C1O	CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	59080-45-4	"59080-45-4;Hexyl beta-D-glucopyranoside;Hexyl b-D-glucopyranoside;hexyl glucoside;beta-D-Glucopyranoside, hexyl;(2R,3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol;1Z59153FJL;HEXYL-beta-D-GLUCOPYRANOSIDE;(2R,3R,4S,5S,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(Hexyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;Hexyl |A-D-Glucopyranoside;N-Hexyl-beta-N-glucopyranoside;JZR;MFCD00063305;hexyl-beta-d-glucoside;2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol;Hexyl -D-Glucopyranoside;TRITON CG 6;SUCRAPH AG 6206;SCHEMBL309748;UNII-1Z59153FJL;Hexyl-I(2)-D-glucopyranoside;n-hexyl beta-d-glucopyranoside;2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL;BDBM36016;N-HEXYL D-GLUCOPYRANOSIDE;DTXSID60207816;n-Hexyl- beta -D-glucopyranoside;N-HEXYL-.BETA.-D-GLUCOSIDE;.BETA.-D-GLUCOPYRANOSIDE, HEXYL;AS-59422;CS-0319752;J1.424.465D;E78560;Hexyl beta-D-glucopyranoside, >=98.0% (TLC);A869289;Q27461829;""hexyl beta-D-glucoside; hexyl D-glucoside; hexyl glucoside"";WURCS=2.0/1,1,0/[a2122h-1b_1-5_1*OCCCCCC]/1/;NCGC00385855-01!(2R,3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00385855-01"	264.157288	-0.6168000000000002	missing	nihnp	pluskal_nih_05P_A6_id
PAFLSMZLRSPALU-UHFFFAOYSA-N	PAFLSMZLRSPALU	O=C(O)C(O)Cc1cc(O)c(O)cc1	O=C(O)C(O)Cc1cc(O)c(O)cc1	23028-17-3	"23028-17-3;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid;3,4-Dihydroxyphenyllactic acid;3-(3,4-dihydroxyphenyl)lactic acid;(Rac)-Salvianic acid A;Benzenepropanoic acid, alpha,3,4-trihydroxy-;NA8H56YM3K;3-(3,4-Dihydroxyphenyl)lactate;CHEBI:17807;2-Hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid;Benzenepropanoic acid, a,3,4-trihydroxy-;a-Hydroxyhydrocaffeic acid;UNII-NA8H56YM3K;""Dan shen suan A;Salvianic acid A"";Danshensuan A;alpha-Hydroxyhydrocaffeate;alpha-Hydroxyhydrocaffeic acid;SCHEMBL829784;(+/-)-DAN SHEN SU;CHEMBL3392011;DANSHENSU, (+/-)-;DTXSID10865081;3-Ethoxy-5-fluorophenylboronicacid;AKOS032948319;DL-b-(3,4-Dihydroxyphenyl)lactic acid;.ALPHA.-HYDROXYDIHYDROCAFFEIC ACID;DL-beta-(3,4-Dihydroxyphenyl)lactic acid;HY-113145;CS-0062272;FT-0696736;2-Hydroxy-3-(3,4-dihydroxyphenyl)propanoate;C01207;EN300-1855882;Q27102635;beta-(3,4-dihydroxylphenyl)-alpha-hydroxylpropionic acid;3-(3,4-DIHYDROXYPHENYL)LACTIC ACID DL-.BETA.-(3,4-DIHYDROXYPHENYL)LACTIC ACID;227782-88-9;NCGC00385863-01"	198.052823	-0.8937300000000001	missing	nihnp	pluskal_nih_05P_A6_id
HJBWJAPEBGSQPR-GQCTYLIASA-N	HJBWJAPEBGSQPR	COc1c(OC)cc(C=CC(=O)O)cc1	COc1c(OC)cc(/C=C/C(=O)O)cc1	3,4-DIMETHOXYCINNAMIC ACID	3,4-DIMETHOXYCINNAMIC ACID;2316-26-9;14737-89-4;Dimethylcaffeic acid;(E)-3-(3,4-dimethoxyphenyl)acrylic acid;Caffeic acid dimethyl ether;(E)-3,4-dimethoxycinnamic acid;(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;o-Methylferulic acid;3,4-Dimethoxycinnamic acid, predominantly trans;Dimethyl caffeic acid;(2E)-3-(3,4-dimethoxyphenyl)acrylic acid;3-(3,4-Dimethoxyphenyl)-2-propenoic Acid;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;3,4-Dimethoxycinnamicacid;trans-3,4-Dimethoxycinnamic acid;2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (2E)-;(E)-3',4'-Dimethoxycinnamic acid;3,4-Dimethoxycinnamic acid, (E)-;MFCD00004387;BVZ841PVJL;3,4-Dimethoxyphenyl-2-propenoic acid;3-(3,4-dimethoxyphenyl)acrylic acid;3, 4-Dimethoxycinnamic acid;3',4'-dimethoxycinnamic acid;3-(3,4-Dimethoxyphenyl)propenoic acid;CHEMBL320295;CHEBI:86549;NSC4323;(e)-3-(3,4-dimethoxyphenyl)-2-propenoic acid;3,4-dimethoxy-trans-cinnamic acid;NSC-4323;3,4-Dimethoxy cinnamic acid;NSC-43569;(E)-3-(3,4-Dimethoxy-phenyl)-acrylic acid;Cinnamic acid,4-dimethoxy-;(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid;2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (E)-;2-Propenoic acid,4-dimethoxyphenyl)-;SMR000112198;3-(3,4-dimethoxyphenyl)prop-2-enoic acid;1185241-38-6;2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-;UNII-BVZ841PVJL;3-(3,4-dimethoxy-phenyl)-acrylic acid;EINECS 238-801-4;Spectrum5_000142;(E)-O-Methylferulic acid;bmse010210;O,O'-Dimethylcaffeic Acid;3,4-dimethoxy-cinnamic acid;SCHEMBL81317;BSPBio_001672;SPECTRUM210567;MLS000570053;MLS002695959;BIDD:ER0423;SPECTRUM1505130;E)-3,4-Dimethoxycinnamic acid;3,4-Dimethoxybenzeneacrylic acid;3,4-Dimethoxycinnamic acid, 8CI;DTXSID501016475;HMS2268F17;ACT13062;ALBB-004705;AMY32184;HY-N1778;NSC43569;AC7547;BBL009859;BDBM50341141;CCG-38678;s9341;STK298625;AKOS000119628;AC-8314;CS-W020726;SDCCGMLS-0066525.P001;NCGC00095522-01;NCGC00095522-02;NCGC00095522-03;NCGC00095522-06;LS-13947;D1728;EN300-16808;A21728;CINNAMIC ACID, 3,4-DIMETHOXY-, (E)-;EN300-367322;3-(3,4-Dimethoxyphenyl)-(E)-2-Propenoic acid;3,4-Dimethoxycinnamic acid (O-Methylferulic acid);3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 9CI;7R-0613;A884433;SR-01000712420;2-Propenoic acid,3-(3,4-dimethoxyphenyl)-,(2E)-;2-Propenoic acid,3-(3,4-dimethoxyphenyl)-,(E)-;J-010506;SR-01000712420-2;W-107420;(2E)-(3,4-DIMETHOXYPHENYL)-2-PROPENOIC ACID;3,4-Dimethoxycinnamic acid, predominantly trans, 99%;BRD-K96256403-001-05-0;Q15410159;49C7DB89-C3D8-411B-B043-A8335FDDD98E;F3095-1806;TRANS-3-(3,4-DIMETHOXYPHENYL)-2-PROPENOIC ACID;Z2573653932;NCGC00095522-05	208.073559	0.8220700000000001	missing	nihnp	pluskal_nih_05P_A7_id
CDYGRHOHQUXDMN-UHFFFAOYSA-N	CDYGRHOHQUXDMN	COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12	COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12	methyl 2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate	methyl 2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;NCGC00385824-01	520.230847	2.18806	both	nihnp	pluskal_nih_05P_A7_id
XCYSQFHYFNWYFP-VIZOYTHASA-N	XCYSQFHYFNWYFP	CC(C)=CCCC(C)=CCc1c(O)c2c(cc1O)OC(c1cc(O)c(O)cc1)CC2=O	CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)OC(c1cc(O)c(O)cc1)CC2=O	diplacone	diplacone;SCHEMBL909988;SCHEMBL909992;LMPK12140400;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3,7-dimethyl-2,6-octadiene-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one;2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one;NCGC00385829-01!2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one;NCGC00385829-01	424.188589	2.9745200000000027	negative	nihnp	pluskal_nih_05P_A7_id
UZXMLGUMBQQVME-UHFFFAOYSA-N	UZXMLGUMBQQVME	COc1c2ccoc2c(CC=C(C)C)c2c1ccc(=O)o2	COc1c2ccoc2c(CC=C(C)C)c2c1ccc(=O)o2	Swietenocoumarin B	Swietenocoumarin B;64652-23-9;SCHEMBL16352046;CHEBI:192582;DTXSID201346902;4-methoxy-9-(3-methylbut-2-enyl)uro[3,2-g]chromen-7-one;4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one;4-METHOXY-9-(3-METHYLBUT-2-EN-1-YL)-7H-FURO[3,2-G]CHROMEN-7-ONE;NCGC00385835-01	284.104859	3.5824300000000022	positive	nihnp	pluskal_nih_05P_A7_id
FHEHIXJLCWUPCZ-UHFFFAOYSA-N	FHEHIXJLCWUPCZ	C=CCc1cc(O)c(O)cc1	C=CCc1cc(O)c(O)cc1	4-Allylpyrocatechol	"4-Allylpyrocatechol;1126-61-0;Hydroxychavicol;4-allylbenzene-1,2-diol;4-allylcatechol;2-Hydroxychavicol;3,4-dihydroxy-allylbenzene;4-prop-2-enylbenzene-1,2-diol;1,2-Benzenediol, 4-(2-propenyl)-;Desmethylisoeugenol;FG58C4J9BR;4-(prop-2-en-1-yl)benzene-1,2-diol;4-(2-propenyl)-1,2-benzenediol;""Hydroxychavicol; 4-Allylpyrocatechol"";CCRIS 1524;4-allylbenzene-1,2-d;Hydroxy chavicol;P-ALLYLCATECHOL;4-Allyl-1,2-benzenediol;UNII-FG58C4J9BR;HYDROXYCHAVICOL, 2-;HydroxychavicolHydroxychavicol;SCHEMBL43300;1,2-Dihydroxy-4-allylbenzene;4-Allyl-1,2-dihydroxybenzene;CHEMBL111134;DTXSID20150112;BCP29736;HY-N1887;BBL029399;BDBM50267733;MFCD01548379;STK046904;AKOS005384863;CS-7492;4-Allylpyrocatechol, analytical standard;AS-58835;A894552;W-200844;""4-Allylcatechol; 2-Hydroxychavicol pound>>Hydroxychavicol"";NCGC00385839-01"	150.06808	0.8467699999999998	negative	nihnp	pluskal_nih_05P_A7_id
QUJDFTSXJVDPHX-UHFFFAOYSA-N	QUJDFTSXJVDPHX	COC1=CC(=O)OC(CO)C1	COC1=CC(=O)OC(CO)C1	CHEMBL4215959	CHEMBL4215959;5,6-dihydro-4-methoxy-6-hydroxymethyl-2H-pyran-2-one;5,6-Dihydro-4-methoxy-6-hydroxymethyl-2 H -pyran-2-one;NCGC00385843-01	158.057909	-0.1755000000000001	missing	nihnp	pluskal_nih_05P_A7_id
DZAUWHJDUNRCTF-UHFFFAOYSA-N	DZAUWHJDUNRCTF	O=C(O)CCc1cc(O)c(O)cc1	O=C(O)CCc1cc(O)c(O)cc1	Dihydrocaffeic acid	Dihydrocaffeic acid;1078-61-1;3-(3,4-Dihydroxyphenyl)propionic acid;3-(3,4-Dihydroxyphenyl)propanoic acid;3,4-Dihydroxyhydrocinnamic acid;Hydrocaffeic acid;3,4-Dihydroxyphenylpropionic acid;Benzenepropanoic acid, 3,4-dihydroxy-;3,4-Dihydroxybenzenepropanoic acid;3,4-Dihydroxybenzenepropionic acid;HYKOP;Hydrocinnamic acid, 3,4-dihydroxy-;3,4-Dihydroxy-benzenepropanoic acid;3,4-Dihydroxydihydrocinnamic acid;3,4-dihydroxyhydrocinnamate;MSW0228VUB;3-(3,4-dihydroxyphenyl)propanoate;CHEBI:48400;Hydrocaffeate;MFCD00002776;NSC624007;NSC 624007;NSC-407275;NSC-624007;3,4-Dihydroxy-beta-phenylpropionic acid;3-(3,4-dihydroxyphenyl) propionic acid;71693-95-3;3,4-Dihydroxyphenylpropanoate;Dihydrocafeate;Dihydrocaffeate;EINECS 214-083-8;NSC 407275;BRN 2213449;3-(3,4-DIHYDROXYPHENYL)PROPIONICACID;bmse000680;UNII-MSW0228VUB;3,4-Dihydroxydihydrocinnamate;3,4-Dihydroxyphenylpropionate;3-10-00-01517 (Beilstein Handbook Reference);SCHEMBL245530;3,4-Dihydroxybenzenepropionate;CHEMBL136927;cid_348154;Hydrocinnamic acid,4-dihydroxy-;BDBM41957;3,4-Dihydroxy-b-phenylpropionate;3,4-dihydroxyhydro cinnamic acid;3,4-HPA;AMY3775;DTXSID40221919;3-(3,4-Dihydroxyphenyl)propionate;HY-N2406;3,4-Dihydroxy-beta-phenylpropionate;BBL027403;NSC407275;s6338;STL377912;3,4-Dihydroxy-b-phenylpropionic acid;AKOS015856196;3,4-Dihydroxyhydrocinnamic acid, 98%;AC-34200;AS-63093;SY101000;3-(3,4-Dihydroxyphenyl)propanoic acid #;3-[3,4-bis(oxidanyl)phenyl]propanoic acid;DB-040792;CS-0022607;D5901;FT-0613602;3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamate;A50643;EN300-111272;3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamic acid;3,4-DIHYDROXY-.BETA.-PHENYLPROPIONIC ACID;A801769;J-510568;BF0C7A6D-A5FC-4B39-819E-5ECC037C0C39;Q10395580;Z1255449981;NCGC00385850-01	182.057909	0.13547	negative	nihnp	pluskal_nih_05P_A7_id
WMAITHDYVBQITD-UHFFFAOYSA-N	WMAITHDYVBQITD	O=C1OC(c2ccc(O)cc2)Cc2c1c(O)cc(O)c2	O=C1OC(c2ccc(O)cc2)Cc2c1c(O)cc(O)c2	THUNBERGINOL C	"THUNBERGINOL C;147517-06-4;Thunbergil C;6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one;X3P5X86ZBF;6,8-dihydroxy-3-(4-hydroxyphenyl)isochroman-1-one;1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(4-hydroxyphenyl)-;3,4-Dihydro-6,8-dihydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one;1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(4-hydroxyphenyl)-, (+/-)-;UNII-X3P5X86ZBF;CHEMBL69267;SCHEMBL23067798;DTXSID00438304;BCP23561;HY-N1151;AKOS032948792;CS-0016441;Q7798880;NCGC00385856-01!6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one;""Thunbergil C ;3,4-Dihydro-6,8-dihydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one"";NCGC00385856-01"	272.068473	0.7062399999999998	negative	nihnp	pluskal_nih_05P_A7_id
HKIKAXXIWJHWLY-UHFFFAOYSA-N	HKIKAXXIWJHWLY	CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1	CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1	7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;Aloeresin B;7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one;NSC631262;NSC-631262;MLS000863622;MEGxp0_000114;CHEMBL1343351;SCHEMBL12164722;ACon0_000364;ACon1_001533;CHEBI:111274;HMS2270P05;7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;NCGC00180407-01;NCGC00180407-02;SMR000440708;FT-0776850;BRD-A54304162-001-01-0;Q27190890;7-Hydroxy-5-methyl-2-(2-oxopropyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one	394.126382	-0.7016500000000001	both	nihnp	pluskal_nih_05P_A8_id
GJGRGJCMJUMZKN-UHFFFAOYSA-N	GJGRGJCMJUMZKN	COC(=O)c1c(OC2C(=O)C(C)=C(O)C(O)C2(C)OC)c(C)c(O)cc1C	COC(=O)c1c(OC2C(=O)C(C)=C(O)C(O)C2(C)OC)c(C)c(O)cc1C	methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate	methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate;CHEBI:181027;NCGC00347547-02	380.147118	0.6347899999999997	both	nihnp	pluskal_nih_05P_A8_id
CLNCCYGZTAZYLJ-UHFFFAOYSA-N	CLNCCYGZTAZYLJ	COc1c(-c2ccc(O)cc2)c(O)c(OC)c(C2=CC(=O)OC2CC(=O)O)c1	COc1c(-c2ccc(O)cc2)c(O)c(OC)c(C2=CC(=O)OC2CC(=O)O)c1	NCGC00347839-02!2-[3-[3-hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid	NCGC00347839-02!2-[3-[3-hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid;NCGC00347839-02	386.100168	0.2811299999999996	both	nihnp	pluskal_nih_05P_A8_id
DOTYYDUNWITJSJ-UHFFFAOYSA-O	DOTYYDUNWITJSJ	CC=C1C[N+]2(C)C3CC1C(CO)C2Cc1c3[nH]c2c1cc(O)cc2	CC=C1C[N+]2(C)C3CC1C(CO)C2Cc1c3[nH]c2c1cc(O)cc2	Spegatrine	Spegatrine;47326-53-4;B2703-477299;(1S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10.0^{4,9.0^{12,17]octadeca-2(10),4(9),5,7-tetraen-7-ol;NCGC00347856-02	325.191054	1.87395	positive	nihnp	pluskal_nih_05P_A8_id
BPWYDRTYBYRFDY-WRPCLEDJSA-N	BPWYDRTYBYRFDY	CC1OC(OC2C(OC3C(O)C(CO)OC(OC4C=C5CCC6C(CCC7(C)C(c8coc(=O)cc8)CCC67O)C5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8coc(=O)cc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	MEGxp0_000694	MEGxp0_000694;NCGC00381010-01!5-[(3S,8R,10R,13R,14S,17R)-3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;NCGC00381010-01	854.393615	-0.4926199999999961	both	nihnp	pluskal_nih_05P_A8_id
SADAOVOLILWFIU-UHFFFAOYSA-N	SADAOVOLILWFIU	COC(=O)c1c(C(=O)c2coc(CC(C)OC)c(OC)c2=O)c(OC)cc(OC)c1	COC(=O)c1c(C(=O)c2coc(CC(C)OC)c(OC)c2=O)c(OC)cc(OC)c1	NCGC00381067-01!methyl 3,5-dimethoxy-2-[5-methoxy-6-(2-methoxypropyl)-4-oxopyran-3-carbonyl]benzoate	NCGC00381067-01!methyl 3,5-dimethoxy-2-[5-methoxy-6-(2-methoxypropyl)-4-oxopyran-3-carbonyl]benzoate;NCGC00381067-01	420.142032	1.5544199999999997	positive	nihnp	pluskal_nih_05P_A8_id
XCHVRLXEQIEULZ-UHFFFAOYSA-N	XCHVRLXEQIEULZ	COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C	COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C	Buxifoliadine A	Buxifoliadine A;263007-65-4;NCGC00385825-01!1,5-dihydroxy-3-methoxy-10-methyl-2,4-bis(3-methylbut-2-enyl)acridin-9-one;NCGC00385825-01	407.209658	3.675300000000002	both	nihnp	pluskal_nih_05P_A8_id
IVOODSRSVJPWLY-UHFFFAOYSA-N	IVOODSRSVJPWLY	CC(O)CC1CCC(C(C)C(=O)O)O1	CC(O)CC1CCC(C(C)C(=O)O)O1	Nonactinic acid	Nonactinic acid;2-[5-(2-HYDROXYPROPYL)OXOLAN-2-YL]PROPANOIC ACID;3688-54-8;Nonactic acid;MEGxm0_000171;ACon1_001412;CHEBI:143747;DTXSID201194741;BS-1327;NCGC00180533-01;Tetrahydro-5-(2-hydroxypropyl)-alpha-methyl-2-furanacetic acid;NCGC00180533-02	202.120509	1.0256	positive	nihnp	pluskal_nih_05P_A9_id
JGCNXPIMJMUVKE-OVYOWKQZSA-N	JGCNXPIMJMUVKE	C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCO)C(O)C(O)C2O)C(O)C1O	C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O	NCGC00381219-01![3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate	NCGC00381219-01![3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate;NCGC00381219-01	620.231635	-3.247099999999994	both	nihnp	pluskal_nih_05P_A9_id
DJYDCIUMNXZSBH-UHFFFAOYSA-N	DJYDCIUMNXZSBH	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	NCGC00381220-02	NCGC00381220-02;NCGC00381220-01!16-butan-2-yl-3-(2,3-dihydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone;NCGC00381220-01	611.353028	-0.986799999999991	both	nihnp	pluskal_nih_05P_A9_id
JFWVTGPGCLTDNM-OUKQBFOZSA-N	JFWVTGPGCLTDNM	C=CCCCCCCCCCC=CC(O)CC(O)CO	C=CCCCCCCCCC/C=C/C(O)CC(O)CO	CHEBI:182902	CHEBI:182902;(5E)-heptadeca-5,16-diene-1,2,4-triol;NCGC00381340-01!(5E)-heptadeca-5,16-diene-1,2,4-triol;NCGC00381340-01	284.235145	3.343700000000001	missing	nihnp	pluskal_nih_05P_A9_id
JLINBAUQGJKNRS-IUXPMGMMSA-N	JLINBAUQGJKNRS	CC=C(NC(=O)c1c(O)c(NC=O)ccc1)C(=O)OC(C)C(OC(=O)C(C)CC)C(CC)C(=O)O	C/C=C(\NC(=O)c1c(O)c(NC=O)ccc1)C(=O)OC(C)C(OC(=O)C(C)CC)C(CC)C(=O)O	2-ethyl-4-[(z)-2-[(3-formamido-2-hydroxybenzoyl)amino]but-2-enoyl]oxy-3-(2-methylbutanoyloxy)pentanoic acid	2-ethyl-4-[(z)-2-[(3-formamido-2-hydroxybenzoyl)amino]but-2-enoyl]oxy-3-(2-methylbutanoyloxy)pentanoic acid;NCGC00381421-01!2-ethyl-4-[(Z)-2-[(3-formamido-2-hydroxybenzoyl)amino]but-2-enoyl]oxy-3-(2-methylbutanoyloxy)pentanoic acid;NCGC00381421-01	492.210781	1.6967699999999988	both	nihnp	pluskal_nih_05P_A9_id
MPZFKYARTKTCEC-HTGXBJSRSA-N	MPZFKYARTKTCEC	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2=CCOC(=O)CC3C(C(=O)OC)=COC(OC4OC(CO)C(O)C(O)C4O)C3=CCOC(=O)CC12	COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CCOC(=O)CC3C(C(=O)OC)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=CCOC(=O)CC12	NCGC00347580-02	NCGC00347580-02	804.232423	-4.588799999999987	both	nihnp	pluskal_nih_05P_A10_id
ZJSJQWDXAYNLNS-QZBZDVDMSA-N	ZJSJQWDXAYNLNS	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1	NCGC00381287-01!(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	NCGC00381287-01!(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00381287-01	682.247285	-3.822659999999989	positive	nihnp	pluskal_nih_05P_A10_id
LEVONNIFUFSRKZ-UHFFFAOYSA-N	LEVONNIFUFSRKZ	CC1(C)C(CC(=O)O)CC1C(=O)O	CC1(C)C(CC(=O)O)CC1C(=O)O	Pinic acid	Pinic acid;28664-02-0;473-73-4;3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid;Cis-Pinic Acid;MLS002637644;NSC2802;3-(Carboxymethyl)-2,2-dimethylcyclobutanecarboxylic acid;Cyclobutaneacetic acid, 3-carboxy-2,2-dimethyl-, (1R,3S)-rel-(+)-;CYCLOBUTANEACETIC ACID, 3-CARBOXY-2,2-DIMETHYL-;61774-58-1;SCHEMBL6152852;CHEMBL1864627;DTXSID20951323;HMS3091H21;NSC-2802;AKOS006274145;SMR001547170;DS-016560;3-Carboxy-2,2-dimethyl-cyclobutaneacetic acid;(3-carboxy-2,2-dimethyl-cyclobutyl)-acetic acid;Q2823299;NCGC00381341-01	186.089209	1.208	missing	nihnp	pluskal_nih_05P_A10_id
LDAXQCVBWKSHLB-NAPQKZHBSA-N	LDAXQCVBWKSHLB	O=C(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC1OC(CO)C(O)C(O)C1O	O=C(CCc1cc(O)c(O)cc1)C[C@H](CCc1cc(O)c(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Hirsutanonol5-O-glucoside	"Hirsutanonol5-O-glucoside;Hirsutanonol-5-O--D-glucopyranoside;AKOS032962441;(3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl -D-glucopyran oside;(S)-1,7-Bis(3,4-dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-3-heptanone;""3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-5-(-D-glucopyranosyloxy)-, (S)-; (5S)-1,7-Bis(3,4-dihydroxyphenyl)-5-(-D-glucopyranosyloxy)-3-heptanone"";NCGC00385759-01!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one;NCGC00385759-01"	508.194462	-1.740359999999999	both	nihnp	pluskal_nih_05P_A10_id
JQKLZAQSMGFZSI-NRFHFCOISA-N	JQKLZAQSMGFZSI	C=C(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C	C=C(C)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	NCGC00385760-01!(2S,3S,9R,13R,14S,16R)-2,3,16-trihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one	NCGC00385760-01!(2S,3S,9R,13R,14S,16R)-2,3,16-trihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;NCGC00385760-01	502.329439	3.749500000000003	negative	nihnp	pluskal_nih_05P_A10_id
YDPDTPHAIHAETR-RJHHWURMSA-N	YDPDTPHAIHAETR	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC(=O)C=Cc3ccc(O)cc3)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	Camelliquercetiside A	Camelliquercetiside A;CHEMBL1957046;NCGC00385765-01![(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00385765-01	1050.285246	-6.167419999999983	both	nihnp	pluskal_nih_05P_A10_id
UTHDGFYWNZCMEW-UHFFFAOYSA-N	UTHDGFYWNZCMEW	C=CC(C)(C)c1c(O)cc(OC)c(C2COc3c(C2=O)c(O)c(CC=C(C)C)c(O)c3)c1	C=CC(C)(C)c1c(O)cc(OC)c(C2COc3c(C2=O)c(O)c(CC=C(C)C)c(O)c3)c1	Tomentosanol A	Tomentosanol A;NCGC00385772-01!5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one;NCGC00385772-01	438.204239	2.612310000000001	both	nihnp	pluskal_nih_05P_A10_id
MXKGQHAVANZONW-UHFFFAOYSA-N	MXKGQHAVANZONW	COc1c2oc3c(c(O)cc(O)c3OC)c(=O)c2c(O)cc1	COc1c2oc3c(c(O)cc(O)c3OC)c(=O)c2c(O)cc1	Corymbiferin	Corymbiferin;5042-09-1;1,3,8-TRIHYDROXY-4,5-DIMETHOXYXANTHEN-9-ONE;4,5-Dimethoxy-1,3,8-trihydroxyxanthone;DTXSID00904216;HY-N9363;1,3,8-Trihydroxy-4,5-dimethoxyxanthon;CS-0159525;E88969;1,3,8-trihydroxy-4,5-dimethoxy-9H-xanthen-9-one;NCGC00385773-01!1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one;NCGC00385773-01	304.058303	-0.1888000000000001	negative	nihnp	pluskal_nih_05P_A10_id
MJPSOCVCUXUXLP-UHFFFAOYSA-N	MJPSOCVCUXUXLP	COc1cc2c(C(=O)OC(C)C2O)c(O)c1	COc1cc2c(C(=O)OC(C)C2O)c(O)c1	4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one	4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one;4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one;CHEBI:181516;NCGC00380609-02!4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one;1362126-00-8;NCGC00380609-02	224.068473	-0.0411400000000001	negative	nihnp	pluskal_nih_05P_A11_id
NRRXDXZXLJSBPH-QXOOQKBESA-N	NRRXDXZXLJSBPH	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C	CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	NCGC00381070-01![(6R)-6-[(2S,3S,9R,13R,14S,16R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate	NCGC00381070-01![(6R)-6-[(2S,3S,9R,13R,14S,16R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate;NCGC00381070-01	724.403392	1.3393000000000015	both	nihnp	pluskal_nih_05P_A11_id
CCTUVGJRXQPMOJ-UHFFFAOYSA-N	CCTUVGJRXQPMOJ	CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12	CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12	CHEBI:182437	CHEBI:182437;(7,9b-Dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate;(7,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl) hexanoate;NCGC00381145-01!(7,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate;NCGC00381145-01	380.219889	2.5098000000000003	both	nihnp	pluskal_nih_05P_A11_id
XFNIQDLOQLIJTQ-UHFFFAOYSA-N	XFNIQDLOQLIJTQ	CCC(CC1CCC(C(C)C(=O)O)O1)OC(=O)C(C)C1CCC(CC(C)=O)O1	CCC(CC1CCC(C(C)C(=O)O)O1)OC(=O)C(C)C1CCC(CC(C)=O)O1	CHEBI:182779	CHEBI:182779;2-[5-[2-[2-[5-(2-Oxopropyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid;NCGC00381146-01!2-[5-[2-[2-[5-(2-oxopropyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid;NCGC00381146-01	398.230453	3.1294000000000013	both	nihnp	pluskal_nih_05P_A11_id
GQCJWFPDXATUKS-UHFFFAOYSA-N	GQCJWFPDXATUKS	CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O	CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O	Fumonisin A2	Fumonisin A2;117415-47-1;2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic aci;2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid;NCGC00381288-01	747.40412	3.770800000000004	both	nihnp	pluskal_nih_05P_A11_id
XHJITGZAWUNULF-UHFFFAOYSA-N	XHJITGZAWUNULF	CCCCCC=CCCCC(C(=O)O)C(O)CC(=O)O	CCCCCC=CCCCC(C(=O)O)C(O)CC(=O)O	NCGC00381422-01	NCGC00381422-01	286.178024	2.8296	negative	nihnp	pluskal_nih_05P_A11_id
FYTOTHFWELWOCG-UHFFFAOYSA-N	FYTOTHFWELWOCG	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;NCGC00385434-02	594.15847	-3.4345900000000005	both	nihnp	pluskal_nih_05P_A11_id
TUXHHVJPGQUPCF-DYVFJYSZSA-N	TUXHHVJPGQUPCF	CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1	CCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1	Spiculisporic acid	Spiculisporic acid;Supiculisporic Acid;469-77-2;(-)-Spiculisporic acid;DKW7X62M6X;(2S)-2-[(1S)-1-carboxyundecyl]-5-oxotetrahydrofuran-2-carboxylic acid;SPICULISPORICACID;NSC-244387;NSC 244387;(-)-supiculisporic acid;UNII-DKW7X62M6X;MEGxm0_000068;DTXSID6041135;ACon0_000700;ACon1_000299;2-Furanacetic acid, 2-carboxy-alpha-decyltetrahydro-5-oxo-;CHEBI:167802;HY-N7078;(S-(R*,R*))-2-Carboxy-alpha-decyltetrahydro-5-oxo-2-furanacetic acid;2-Furanacetic acid, 2-carboxy-alpha-decyltetrahydro-5-oxo-, (S-(R*,R*))-;NCGC00180698-01;CS-0030703;Q27276447;(2S)-2-[(1S)-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid;(S)-2-((S)-1-Carboxyundecyl)-5-oxotetrahydrofuran-2-carboxylic acid;2-FURANACETIC ACID, 2-CARBOXY-.ALPHA.-DECYLTETRAHYDRO-5-OXO-;(.ALPHA.S,2S)-2-CARBOXY-.ALPHA.-DECYLTETRAHYDRO-5-OXO-2-FURANACETIC ACID;2-FURANACETIC ACID, 2-CARBOXY-.ALPHA.-DECYLTETRAHYDRO-5-OXO-, (.ALPHA.S,2S)-;2-FURANACETIC ACID, 2-CARBOXY-.ALPHA.-DECYLTETRAHYDRO-5-OXO-, (S-(R*,R*))-;NCGC00180698-03	328.188589	3.378400000000001	positive	nihnp	pluskal_nih_05P_A12_id
TVKGYMYAOVADOP-SOFGYWHQSA-N	TVKGYMYAOVADOP	COc1cc(OC)c(C(=O)C=Cc2cc(OC)c(OC)cc2)c(OC)c1	COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)cc2)c(OC)c1	3,4,2',4',6'-PENTAMETHOXYCHALCONE	3,4,2',4',6'-PENTAMETHOXYCHALCONE;NSC75527;76650-20-9;3-(3,4-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one;MLS002693942;(E)-3-(3,4-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one;SCHEMBL634105;MEGxp0_001766;CHEMBL3416017;ACon1_000162;NSC-75527;NCGC00180821-01;3,4,2',4',6'-Pentamethoxychalcone, AldrichCPR;Q63399709;NCGC00180821-02	358.141638	1.2042299999999997	positive	nihnp	pluskal_nih_05P_A12_id
HPBJJSKSRVQRQK-HWKANZROSA-N	HPBJJSKSRVQRQK	COc1c(O)cc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2O)cc1	COc1c(O)cc(/C=C/C(=O)OC2C(O)CC(O)(C(=O)O)CC2O)cc1	CHEBI:139438	CHEBI:139438;NCGC00381222-01!1,3,5-trihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;NCGC00381222-01	368.110732	-1.3224299999999998	missing	nihnp	pluskal_nih_05P_A12_id
MZNNPGRTALKBID-NSCUHMNNSA-N	MZNNPGRTALKBID	CC=CC(CC(=O)O)CC(=O)O	C/C=C/C(CC(=O)O)CC(=O)O	SCHEMBL14150311	SCHEMBL14150311;CHEBI:181520;3-[(E)-prop-1-enyl]pentanedioic acid;NCGC00381342-01!3-[(E)-prop-1-enyl]pentanedioic acid;NCGC00381342-01	172.073559	1.1281	missing	nihnp	pluskal_nih_05P_A12_id
URTPDSARMPGSPA-UHFFFAOYSA-N	URTPDSARMPGSPA	COc1cccc2c1C(=O)OC2O	COc1cccc2c1C(=O)OC2O	73713-38-9	73713-38-9;3-hydroxy-7-methoxyisobenzofuran-1(3H)-one;1(3H)-Isobenzofuranone, 3-hydroxy-7-methoxy-;3-hydroxy-7-methoxy-phthalide;CHEMBL232001;SCHEMBL9140156;DTXSID90372905;AKOS004907426;NCGC00381343-01!3-hydroxy-7-methoxy-3H-2-benzofuran-1-one;NCGC00381343-01	180.042259	0.28467	missing	nihnp	pluskal_nih_05P_A12_id
XUZUDAQIVRMSLL-UHFFFAOYSA-N	XUZUDAQIVRMSLL	COc1c(C(=O)O)c(O)c2C(=O)OCCc2c1	COc1c(C(=O)O)c(O)c2C(=O)OCCc2c1	NCGC00381344-01!8-hydroxy-6-methoxy-1-oxo-3,4-dihydroisochromene-7-carboxylic acid	NCGC00381344-01!8-hydroxy-6-methoxy-1-oxo-3,4-dihydroisochromene-7-carboxylic acid;NCGC00381344-01	238.047738	-0.2770500000000002	positive	nihnp	pluskal_nih_05P_A12_id
GQEOLYBERRZZCE-UHFFFAOYSA-N	GQEOLYBERRZZCE	CCCCCCCCC1OC1C(O)CCCCCCC(=O)O	CCCCCCCCC1OC1C(O)CCCCCCC(=O)O	8-Hydroxy-9,10-epoxystearic acid	8-Hydroxy-9,10-epoxystearic acid;SCHEMBL4059928;CHEBI:181230;8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID;NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid;NCGC00381425-01	314.24571	4.290500000000003	missing	nihnp	pluskal_nih_05P_A12_id
YMOQABSTCGJNMC-UHFFFAOYSA-N	YMOQABSTCGJNMC	CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO	CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO	1175543-02-8	1175543-02-8;MEGxm0_000030;ACon0_000572;ACon1_001420;CHEBI:182638;NCGC00180524-01;4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one;NCGC00180524-02!4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one;NCGC00180524-02	268.167459	1.0422	negative	nihnp	pluskal_nih_05P_C2_id
YQHZABGPIPECSQ-UHFFFAOYSA-N	YQHZABGPIPECSQ	O=C1c2c(C(=O)c3c1cc(CO)cc3O)c(O)cc(O)c2	O=C1c2c(C(=O)c3c1cc(CO)cc3O)c(O)cc(O)c2	Citreorosein	"Citreorosein;Omega-hydroxyemodin;481-73-2;1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione;.omega.-Hydroxyemodin;1,3,8-Trihydroxy-6-hydroxymethylanthraquinone;w-Hydroxyemodin;9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-;CHEBI:81348;1,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone;CHEMBL290932;O2H2Z421AP;NSC624612;NSC-624612;1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)-9,10-DIHYDROANTHRACENE-9,10-DIONE;CCRIS 1319;UNII-O2H2Z421AP;""Anthraquinone, 1,3,8-trihydroxy-6-(hydroxymethyl)-Hydroxyemodin; NSC 624612; omega-Hydroxyemodin"";HYDROXYEMODIN;HYDROXYEMODIN, .OMEGA.-;SCHEMBL18048123;ACon1_001349;GTPL11005;DTXSID60197420;BDBM50020376;AKOS028108661;NCGC00180600-01;AC-37073;C17810;F21513;3-(4-TERT-BUTYL-PHENOXY)-BENZYL-HYDRAZINE;BRD-K95337480-001-01-4;Q27155287;1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)ANTHRAQUINONE;1,3,8-Trihydroxy-6-(hydroxymethyl)-9,10-Anthracenedione;ANTHRAQUINONE, 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)-;""Anthraquinone, 1,3,8-trihydroxy-6-(hydroxymethyl)-ydroxyemodin; NSC 624612; -Hydroxyemodin"";NCGC00180600-02"	286.047738	-0.58968	negative	nihnp	pluskal_nih_05P_C2_id
NKCISAZZXKYCSK-XDJHFCHBSA-N	NKCISAZZXKYCSK	CC(C)=CCCC(C)=CCOc1c(CC=C(C)C)c2c(cc1)ccc(=O)o2	CC(C)=CCC/C(C)=C/COc1c(CC=C(C)C)c2c(cc1)ccc(=O)o2	O-geranylosthenol	O-geranylosthenol;CHEMBL487393;7-((2E)-3,7-Dimethylocta-2,6-dienoxy)-8-(3-methylbut-2-enyl)chromen-2-one;100742-29-8;NCGC00347460-02!7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-(3-methylbut-2-enyl)chromen-2-one;NCGC00347460-02	366.219495	6.327550000000007	positive	nihnp	pluskal_nih_05P_C2_id
VRHZMFGDDGFRLP-UHFFFAOYSA-N	VRHZMFGDDGFRLP	COc1c(O)cc(C2OCC3C(c4cc(O)c(OC)cc4)OCC23)cc1	COc1c(O)cc(C2OCC3C(c4cc(O)c(OC)cc4)OCC23)cc1	AKOS037515294	AKOS037515294;5-[6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;FT-0775630;B0005-053738;NCGC00347864-02	358.141638	1.23114	negative	nihnp	pluskal_nih_05P_C2_id
STYCQQCWPHBTIH-UHFFFAOYSA-N	STYCQQCWPHBTIH	COc1c(C(O)C(OC(=O)C=C(C)C)C(C)(C)O)cc2ccc(=O)oc2c1	COc1c(C(O)C(OC(=O)C=C(C)C)C(C)(C)O)cc2ccc(=O)oc2c1	[1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbut-2-enoate	[1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbut-2-enoate;CHEBI:182349;NCGC00381074-01	376.152203	2.43825	both	nihnp	pluskal_nih_05P_C2_id
UGHXSOJROIYABR-UHFFFAOYSA-N	UGHXSOJROIYABR	COc1cc(OC)c2c(=O)oc(CC(O)CC(C)O)cc2c1	COc1cc(OC)c2c(=O)oc(CC(O)CC(C)O)cc2c1	CHEBI:182006	CHEBI:182006;3-(2,4-dihydroxypentyl)-6,8-dimethoxyisochromen-1-one;NCGC00381075-01!3-(2,4-dihydroxypentyl)-6,8-dimethoxyisochromen-1-one;NCGC00381075-01	308.125988	0.9764399999999998	positive	nihnp	pluskal_nih_05P_C2_id
WHINJPVFVNEWJP-UHFFFAOYSA-N	WHINJPVFVNEWJP	CCC(O)c1c(CN)c(O)ccc1	CCC(O)c1c(CN)c(O)ccc1	NCGC00381077-01	NCGC00381077-01	181.110279	0.7224700000000002	missing	nihnp	pluskal_nih_05P_C2_id
UZOHDKGTYVTYDZ-UHFFFAOYSA-N	UZOHDKGTYVTYDZ	Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1C(=O)O	Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1C(=O)O	Endocrocin	Endocrocin;481-70-9;1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid;N1OEA1S070;1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid;9,10-Dihydro-1,6,8-trihydroxy-3-methyl-9,10-dioxo-2-anthracenecarboxylic acid;UNII-N1OEA1S070;CHEMBL5078404;SCHEMBL23199115;ACon1_001814;CHEBI:64450;DTXSID90197418;NCGC00180111-01;Q27133290;2-ANTHRACENECARBOXYLIC ACID, 9,10-DIHYDRO-1,6,8-TRIHYDROXY-3-METHYL-9,10-DIOXO-;NCGC00180111-02	314.042653	-0.1300700000000001	negative	nihnp	pluskal_nih_05P_C3_id
YTEWAPMLXIWBPY-UHFFFAOYSA-N	YTEWAPMLXIWBPY	COC(CC(OC1OC(CO)C(O)C(O)C1O)c1c(O)ccc(C(C)=O)c1O)C(=O)O	COC(CC(OC1OC(CO)C(O)C(O)C1O)c1c(O)ccc(C(C)=O)c1O)C(=O)O	NCGC00347669-02!4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid	NCGC00347669-02!4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid;NCGC00347669-02	446.142426	-2.386539999999997	negative	nihnp	pluskal_nih_05P_C3_id
JTLPHVAPUJVXEJ-AYXSYUOHSA-N	JTLPHVAPUJVXEJ	COc1c(O)cc(OC2OC(CO)C(O)C(O)C2O)c(CC(Oc2cc3c(cc2)ccc(=O)o3)C(=O)O)c1	COc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CC(Oc2cc3c(cc2)ccc(=O)o3)C(=O)O)c1	NCGC00381078-01!3-[4-hydroxy-5-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(2-oxochromen-7-yl)oxypropanoic acid	NCGC00381078-01!3-[4-hydroxy-5-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(2-oxochromen-7-yl)oxypropanoic acid;NCGC00381078-01	534.137341	-1.6722799999999964	both	nihnp	pluskal_nih_05P_C3_id
ZSSVYEUXLNVQMH-UHFFFAOYSA-N	ZSSVYEUXLNVQMH	CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3c(O)cc(O)cc3)c(=O)c2c1O	CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3c(O)cc(O)cc3)c(=O)c2c1O	CHEMBL4217659	CHEMBL4217659;3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one;NCGC00381079-01	420.157288	3.4020900000000025	positive	nihnp	pluskal_nih_05P_C3_id
QTJRRBYZPWQMKO-FBTMAVONSA-N	QTJRRBYZPWQMKO	CC(=O)OC1C(C)OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(COC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C1O	CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)O[C@H]1C	[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate	[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate;NCGC00381081-01	944.279767	-6.255189999999981	both	nihnp	pluskal_nih_05P_C3_id
CYAWKJKAMCXLET-UHFFFAOYSA-N	CYAWKJKAMCXLET	CC(O)(CO)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1	CC(O)(CO)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1	NCGC00381083-01!3-hydroxy-4-(2,6,7-trihydroxy-6-methylheptan-2-yl)benzoic acid	NCGC00381083-01!3-hydroxy-4-(2,6,7-trihydroxy-6-methylheptan-2-yl)benzoic acid;NCGC00381083-01	298.141638	0.63967	negative	nihnp	pluskal_nih_05P_C3_id
ZXONCHMIIHLRHD-INRWEYHGSA-N	ZXONCHMIIHLRHD	CCCCCCCCCCCC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1OC(C)=O	CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H]1OC(C)=O	NCGC00385796-01![(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] dodecanoate	NCGC00385796-01![(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] dodecanoate;NCGC00385796-01	592.309492	1.7012000000000012	both	nihnp	pluskal_nih_05P_C3_id
ORHBXUUXSCNDEV-UHFFFAOYSA-N	ORHBXUUXSCNDEV	O=c1ccc2ccc(O)cc2o1	O=c1ccc2ccc(O)cc2o1	Umbelliferone	"Umbelliferone;7-hydroxycoumarin;93-35-6;7-Hydroxy-2H-chromen-2-one;Hydrangin;Skimmetin;7-hydroxycoumarine;Hydrangine;Skimmetine;7-Oxycoumarin;Umbelliferon;2H-1-Benzopyran-2-one, 7-hydroxy-;7-Hydroxy-2H-1-benzopyran-2-one;7-hydroxychromen-2-one;Coumarin, 7-hydroxy-;beta-Umbelliferone;7-hydroxy coumarin;NSC 19790;7 HC;7-hydroxy-coumarin;MFCD00006878;32922-68-2;NSC19790;CHEMBL51628;2-Hydroxy-7H-chromen-7-one;60Z60NTL4G;7-HC;7-hydroxy-1-benzopyran-2-one;CHEBI:27510;NSC-19790;7-oxidanylchromen-2-one;7-hydroxycumarin;CCRIS 3591;EINECS 202-240-3;BRN 0127683;UNII-60Z60NTL4G;AI3-38054;7-hydroxycoumarin, 14C-labeled;Dichrin A;7-hydroxycournarin;beta -umbelliferone;07L;7-hydroxy-coumarine;.beta.-Umbelliferone;Umbelliferone, 99%;7-Hydroxy-2-chromenone;Coumarin derivative, 3a;7 OH COUMARIN;Spectrum2_001962;Spectrum3_000751;7-hydroxy-chromen-2-one;7-hydroxycoumarin sulphate;UMBELLIFERONE [MI];7-Hydroxy Coumarin ,(S);BIDD:PXR0126;SCHEMBL22018;BSPBio_002362;SPECTRUM231084;5-18-01-00386 (Beilstein Handbook Reference);MLS002207035;BIDD:ER0671;SPBio_002083;7-Hydroxy Coumarin-[13C6];UMBELLIFERONE [WHO-DD];MEGxp0_000814;DTXSID5052626;ACon1_000219;KBio3_001582;7-Hydroxy-2H-chromen-2-one #;Umbelliferone, analytical standard;HMS1607M21;HMS2271N09;HMS3741M03;2-Hydroxy-7H-1-benzopyran-7-one;ALBB-021296;CS-D1186;HY-N0573;STR04824;BBL027620;BDBM50174558;CCG-39436;s3675;STK331042;Umbelliferone (Hydrangin, Skimmetin);AKOS000120867;NSC-019790;SDCCGMLS-0066941.P001;""7-Hydroxycoumarin;Hydrangin;NSC 19790"";NCGC00095801-01;NCGC00095801-02;NCGC00095801-03;NCGC00178691-01;NCGC00178691-02;AC-18399;AC-34707;NCI60_001646;SMR000112324;SY001924;DB-014673;BB 0218364;FT-0621430;H0236;EN300-18075;Umbelliferone, Vetec(TM) reagent grade, 98%;A14827;C09315;U-3000;A801734;A844525;Q416196;BRD-K87991767-001-02-0;BRD-K87991767-001-03-8;Z57150899;F0722-0129;""7-Hydroxycoumarin; Umbelliferone; 7-Hydroxy-2H-1-benzopyran-2-one"";Umbelliferone, suitable for fluorescence indicator, >=98.0% (HPLC);142044-47-1;NCGC00095801-05"	162.031694	1.50766	negative	nihnp	pluskal_nih_05P_C4_id
RAFHNDRXYHOLSH-SFTVRKLSSA-N	RAFHNDRXYHOLSH	O=C1CC(c2cc(O)c(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12	O=C1C[C@@H](c2cc(O)c(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	Eriodictyol-7-O-glucoside	Eriodictyol-7-O-glucoside;38965-51-4;Eriodictyol 7-O-glucoside;Miscanthoside;Pyracanthoside;Eriodictyol-7-glucoside;SCHEMBL292299;CHEMBL509624;MEGxp0_000055;ACon1_001141;CHEBI:139458;EX-A6776;HY-N3847;MFCD18632528;NCGC00169637-01;MS-28166;CS-0024325;(2S)-5,3',4'-Trihydroxyflavanone-7-O-glucoside;BRD-K74027182-001-01-7;Q63399167;Eriodictyol 7-O-beta-D-glucopyranoside, >=99.0% (HPLC);(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-, (2S)-;NCGC00169637-02	450.116212	-2.732869999999999	negative	nihnp	pluskal_nih_05P_C4_id
FTODBIPDTXRIGS-UHFFFAOYSA-N	FTODBIPDTXRIGS	COc1c(O)ccc(C2CC(=O)c3c(O)cc(O)cc3O2)c1	COc1c(O)ccc(C2CC(=O)c3c(O)cc(O)cc3O2)c1	Homoeriodictyol (+/-)-	Homoeriodictyol (+/-)-;(+/-)-Homoeriodictyol;69097-98-9;107657-60-3;UNII-9NB8N7LZ92;(+/-)-5,7,4'-Trihydroxy-3'-methoxyflavanone;9NB8N7LZ92;5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-;MFCD00017314;5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one;Homoeriodictol;MLS000876962;CHEMBL398282;MEGxp0_000571;SCHEMBL2307702;ACon1_000195;GTPL12444;DTXSID501020066;HMS2267J05;(-)-HOMOERIODICTYOL with HPLC;NCGC00180792-01;SMR000440598;SY324966;DB-040771;FT-0631044;FT-0774915;SR-01000758990;SR-01000758990-3;BRD-A52154940-001-01-0;Q27272783;NCGC00180792-02	302.079038	0.09703	negative	nihnp	pluskal_nih_05P_C4_id
NSNGIRMJTMEZBF-YJKZWKBDSA-N	NSNGIRMJTMEZBF	CC12CCC3C1C=C1C(=O)c4ccccc4C(=O)C1(O2)C3(C)C=O	C[C@@]12CC[C@H]3[C@@H]1C=C1C(=O)c4ccccc4C(=O)[C@]1(O2)[C@@]3(C)C=O	Sterekunthal B	Sterekunthal B;CHEBI:181301;NCGC00347819-02!;(1S,12S,13S,16R,18S)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde;15,18-dimethyl-5-dioxo-14- oxapentacyclo[11.4.1.0^2,15^.0^4,13^.0^6,11^]octadeca-3,6,8,10-tetraene- 18-carbaldehyde;475673-78-0;NCGC00347819-02	322.120509	2.655280000000001	missing	nihnp	pluskal_nih_05P_C4_id
MYXNOIIPXWBFFR-UHFFFAOYSA-N	MYXNOIIPXWBFFR	CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C	CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C	[8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate	[8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate;NCGC00381085-01	428.183503	4.426750000000004	positive	nihnp	pluskal_nih_05P_C4_id
MXEZBPCVRNMVLQ-UHFFFAOYSA-N	MXEZBPCVRNMVLQ	COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1	COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1	3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin	3-(2-Hydroxypropyl)-6,8-dimethoxyisocoumarin;NCGC00381087-01!3-(2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one;NCGC00381087-01	264.099774	1.22544	positive	nihnp	pluskal_nih_05P_C4_id
LQMRAHHWCLZHQD-ZHACJKMWSA-N	LQMRAHHWCLZHQD	CC(C)=CCc1cc(C(=O)O)cc(CCC(C)C(=O)C=CC(C)(C)O)c1O	CC(C)=CCc1cc(C(=O)O)cc(CCC(C)C(=O)/C=C/C(C)(C)O)c1O	Erionic acid E	Erionic acid E;4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid;SCHEMBL15224328;SCHEMBL15224329;CHEBI:182119;NCGC00347544-02	374.209324	3.437460000000004	both	nihnp	pluskal_nih_05P_C5_id
YOVYWMDLYSJYPO-ANWIJZKESA-N	YOVYWMDLYSJYPO	OCC1OC(OC2Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](OC2Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	SCHEMBL1974649	SCHEMBL1974649;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl beta-D-glucopyranoside;NCGC00385785-01!(2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00385785-01	452.131862	-3.0511699999999986	missing	nihnp	pluskal_nih_05P_C5_id
SSVHQKZUFBBLJY-OELQVNMVSA-N	SSVHQKZUFBBLJY	COc1c(O)c2c(c(O)c1)c(=O)c(OC1OC(C)C(O)C(O)C1O)c(-c1ccc(O)cc1)o2	COc1c(O)c2c(c(O)c1)c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c(-c1ccc(O)cc1)o2	5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;NCGC00385786-01	462.116212	-1.4289	both	nihnp	pluskal_nih_05P_C5_id
XYUXECAMXQZDMY-UHFFFAOYSA-N	XYUXECAMXQZDMY	CC12CCC3C(CCC4(OC5OC(CO)C(O)C(O)C5O)C5OC5CCC34O)C1(O)CC(O)C2c1coc(=O)cc1	CC12CCC3C(CCC4(OC5OC(CO)C(O)C(O)C5O)C5OC5CCC34O)C1(O)CC(O)C2c1coc(=O)cc1	SCHEMBL12556718	SCHEMBL12556718;NCGC00385791-01!;NCGC00385791-01	580.251977	-0.2618199999999993	both	nihnp	pluskal_nih_05P_C5_id
ZFSLOJRJABHMTL-OFNKIYASSA-N	ZFSLOJRJABHMTL	COc1c(CC=C(C)C)c2c(cc1)C(=O)C1(O)c3cc4c(cc3OCC1O2)OCO4	COc1c(CC=C(C)C)c2c(cc1)C(=O)[C@]1(O)c3cc4c(cc3OC[C@H]1O2)OCO4	Usararotenoid C	Usararotenoid C;CHEMBL3758287;NCGC00385810-01!;(6aR,12aS)-2,3-Methylenedioxy-9-methoxy-8-(3,3-dimethylallyl)-12a-hydroxyrotenoid;(6aR,12aS)-12a-hydroxy-9-methoxy-8-(3-methylbut-2-en-1-yl)-6a,12a-dihydrochromeno[2,3-c][1,3]dioxolo[4,5-g]chromen-12(6H)-one;1,3-dioxolo[6,7][1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one, 6a,12a-dihydro-12a-hydroxy-9-methoxy-8-(3-methyl-2-butenyl)-, (6aR,12aS)-;NCGC00385810-01	410.136553	0.68032	positive	nihnp	pluskal_nih_05P_C5_id
FCSKUNOKIVAIKK-UHFFFAOYSA-N	FCSKUNOKIVAIKK	COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1	COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1	MEGxm0_000438	MEGxm0_000438;ACon0_000893;ACon1_000132;NCGC00180849-01;BRD-A91328906-001-01-5;methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate;NCGC00180849-02	438.167853	2.5863500000000004	negative	nihnp	pluskal_nih_05P_C6_id
GRZRQKSQIMICPO-RSCYJRMKSA-N	GRZRQKSQIMICPO	COC(C(=O)C(O)C(C)O)C1Cc2c(C(=O)C1OC1CC(OC3CC(OC4CC(C)(O)C(O)C(C)O4)C(O)C(C)O3)C(O)C(C)O1)c(O)c1c(O)c(C)c(OC3CC(OC4CC(O)C(O)C(C)O4)C(OC)C(C)O3)cc1c2	CO[C@@H]1[C@@H](C)O[C@@H](Oc2cc3cc4c(C(=O)[C@@H](O[C@H]5C[C@@H](OC6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](O)[C@@H](C)O7)[C@@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C4)c(O)c3c(O)c2C)C[C@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1	NCGC00381093-01	NCGC00381093-01	1098.488303	-1.574959999999983	both	nihnp	pluskal_nih_05P_C6_id
ZYVSOIYQKUDENJ-YVQLHGKOSA-N	ZYVSOIYQKUDENJ	COC(C(=O)C(O)C(C)O)C1Cc2c(C(=O)C1OC1CC(OC3CC(OC4CC(C)(O)C(OC(C)=O)C(C)O4)C(O)C(C)O3)C(O)C(C)O1)c(O)c1c(O)c(C)c(OC3CC(OC4CC(O)C(OC)C(C)O4)C(OC(C)=O)C(C)O3)cc1c2	CO[C@H]1[C@H](O)C[C@H](O[C@@H]2C[C@H](Oc3cc4cc5c(C(=O)[C@@H](O[C@H]6C[C@@H](OC7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C5)c(O)c4c(O)c3C)O[C@H](C)[C@H]2OC(C)=O)O[C@@H]1C	chromomycin a3	chromomycin a3;MEGxm0_000293;ACon0_000805;7059-24-7;NCGC00381094-01	1182.509433	-0.4333599999999828	both	nihnp	pluskal_nih_05P_C6_id
ARRRKSYGKYIGBH-KABRLWMDSA-N	ARRRKSYGKYIGBH	COC(C(=O)C(O)C(C)O)C1Cc2c(C(=O)C1OC1CC(OC3CC(OC4CC(C)(O)C(OC(=O)C(C)C)C(C)O4)C(O)C(C)O3)C(O)C(C)O1)c(O)c1c(O)c(C)c(OC3CC(OC4CC(O)C(OC(C)=O)C(C)O4)C(OC)C(C)O3)cc1c2	CO[C@@H]1[C@@H](C)O[C@@H](Oc2cc3cc4c(C(=O)[C@@H](O[C@H]5C[C@@H](OC6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](OC(=O)C(C)C)[C@@H](C)O7)[C@@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C4)c(O)c3c(O)c2C)C[C@H]1O[C@H]1C[C@@H](O)[C@H](OC(C)=O)[C@@H](C)O1	MEGxm0_000294	MEGxm0_000294;ACon0_000804;NCGC00381096-01	1210.540733	0.2027400000000156	both	nihnp	pluskal_nih_05P_C6_id
DWKUSIQEYCEKNA-PGYZNXCJSA-N	DWKUSIQEYCEKNA	COC(C(=O)C(O)C(C)O)C1Cc2c(C(=O)C1OC1CC(OC3CC(OC4CC(C)(O)C(OC(C)=O)C(C)O4)C(O)C(C)O3)C(O)C(C)O1)c(O)c1c(O)c(C)c(OC3CC(OC4CC(O)C(O)C(C)O4)C(OC)C(C)O3)cc1c2	CO[C@@H]1[C@@H](C)O[C@@H](Oc2cc3cc4c(C(=O)[C@@H](O[C@H]5C[C@@H](OC6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O7)[C@@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C4)c(O)c3c(O)c2C)C[C@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1	NCGC00381097-01	NCGC00381097-01	1140.498868	-1.0041599999999848	missing	nihnp	pluskal_nih_05P_C6_id
XXORJGREYJVNHF-UHFFFAOYSA-N	XXORJGREYJVNHF	CC(C)C(O)CCCCCC1OCC2=C1C(=O)OC2	CC(C)C(O)CCCCCC1OCC2=C1C(=O)OC2	CHEBI:182896	CHEBI:182896;3-(6-hydroxy-7-methyloctyl)-3,6-dihydro-1H-uro[3,4-c]uran-4-one;3-(6-hydroxy-7-methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one;NCGC00385800-01!3-(6-hydroxy-7-methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one;NCGC00385800-01	268.167459	2.2060000000000004	both	nihnp	pluskal_nih_05P_C6_id
VIORQNDMAWQQCV-VNHYZAJKSA-N	VIORQNDMAWQQCV	COc1c(C2OC(=O)C3(C)OC23)cc2ccc(=O)oc2c1	COc1c([C@H]2OC(=O)[C@]3(C)O[C@@H]23)cc2ccc(=O)oc2c1	NCGC00385805-01!7-methoxy-6-[(1R,4R,5S)-1-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-4-yl]chromen-2-one	NCGC00385805-01!7-methoxy-6-[(1R,4R,5S)-1-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-4-yl]chromen-2-one;NCGC00385805-01	288.063388	1.5113499999999995	missing	nihnp	pluskal_nih_05P_C6_id
RCFGIEPQSDGMJJ-UHFFFAOYSA-N	RCFGIEPQSDGMJJ	COCC(Cc1cc(OC)c(OC)cc1)C(COC)Cc1cc2c(OCO2)c(OC)c1	COCC(Cc1cc(OC)c(OC)cc1)C(COC)Cc1cc2c(OCO2)c(OC)c1	Niranthin	Niranthin;50656-77-4;6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole;FT-0686665;NCGC00385811-01	432.214803	1.3300300000000007	positive	nihnp	pluskal_nih_05P_C6_id
QGQSOVLOEOVNRW-KSHKLCIXSA-N	QGQSOVLOEOVNRW	CCCCCCCCCCCCCC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1OC(=O)CCCCC	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H]1OC(C)=O	[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate	[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate;CHEBI:183996;NCGC00381100-01	676.403392	4.041800000000002	missing	nihnp	pluskal_nih_05P_C7_id
NEFQWEGQYZRALY-QMYZBKRTSA-N	NEFQWEGQYZRALY	CC1OC(OC2C(Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid	5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid;NCGC00381103-01	724.221464	-2.957559999999995	both	nihnp	pluskal_nih_05P_C7_id
VJVXQSFKTVUEFY-XGICHPGQSA-N	VJVXQSFKTVUEFY	CC=C(C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O	C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O	Tomasin	Tomasin;Tomazin;MEGxp0_000389;DTXSID70904844;(Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-9-yl)oxy)butan-2-yl 2-methylbut-2-enoate;[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate;2-Butenoic acid, 2-methyl-, 2-hydroxy-2-methyl-1-[[(7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]methyl]propyl ester, (2Z)-(+)-;2-Butenoic acid, 2-methyl-, 2-hydroxy-2-methyl-1-[[(7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]methyl]propyl ester, (Z)-(+)-;7H-Furo[3,2-g][1]benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-, 2-methylcrotonate, (Z)-;NCGC00381104-01	386.136553	3.1475400000000024	positive	nihnp	pluskal_nih_05P_C7_id
WFLCZVKFGFFDEE-UHFFFAOYSA-N	WFLCZVKFGFFDEE	COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1	COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1	NCGC00381106-01!3-(6,8-dimethoxy-1-oxoisochromen-3-yl)-2-hydroxypropanoic acid	NCGC00381106-01!3-(6,8-dimethoxy-1-oxoisochromen-3-yl)-2-hydroxypropanoic acid;NCGC00381106-01	294.073953	0.2901399999999996	both	nihnp	pluskal_nih_05P_C7_id
SLMFLTPPPXRYHP-JLHYYAGUSA-N	SLMFLTPPPXRYHP	CC(=CC(=O)O)CCC1(C)C(C)CCC2(C)C(C)=CC(=O)CC21	CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CC/C(C)=C/C(=O)O	(E)-5-(1,2,4a,5-Tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid	(E)-5-(1,2,4a,5-Tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid;CHEBI:182712;NCGC00385530-02	318.219495	4.775300000000004	positive	nihnp	pluskal_nih_05P_C7_id
RBKWJAHRWPDNPM-UHFFFAOYSA-N	RBKWJAHRWPDNPM	CC1(C)C=Cc2c3oc(-c4ccccc4)cc(=O)c3ccc2O1	CC1(C)C=Cc2c3oc(-c4ccccc4)cc(=O)c3ccc2O1	64125-32-2	64125-32-2;8,8-Dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one;8,8-DIMETHYL-2-PHENYLPYRANO[2,3-F]CHROMEN-4-ONE;CHEMBL3401058;SCHEMBL15944379;CHEBI:183747;DTXSID601346930;LMPK12110020;6'',6''-Dimethylpyrano[2'',3'':7,8]flavone;8,8-dimethyl-2-phenylpyrano[2,3-]chromen-4-one;8,8-Dimethyl-2-phenyl-4H,8H-pyrano[2,3-f]chromen-4-one;8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-h]chromen-4-one;2-Phenyl-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one;6'',6''-Dimethylpyrano[2'',3'':7,8]flavone, >=95% (LC/MS-UV);NCGC00385787-01	304.109944	4.218530000000004	positive	nihnp	pluskal_nih_05P_C7_id
CXMXRPHRNRROMY-UHFFFAOYSA-N	CXMXRPHRNRROMY	O=C(O)CCCCCCCCC(=O)O	O=C(O)CCCCCCCCC(=O)O	sebacic acid	"sebacic acid;DECANEDIOIC ACID;111-20-6;1,8-Octanedicarboxylic acid;1,10-Decanedioic acid;Sebacinsaure;Decanedicarboxylic acid;n-Decanedioic acid;Acide sebacique;Sebacinsaeure;USAF HC-1;Ipomic acid;Sebacinsaure [German];Seracic acid;Acide sebacique [French];26776-29-4;NSC 19492;UNII-97AN39ICTC;1,8-dicarboxyoctane;NSC19492;97AN39ICTC;octane-1,8-dicarboxylic acid;POLY(SEBACIC ANHYDRIDE);DTXSID7026867;CHEBI:41865;NSC-19492;DTXCID806867;SebacicAcid;CAS-111-20-6;CCRIS 2290;EINECS 203-845-5;BRN 1210591;n-Decanedioate;Iponic acid;AI3-09127;disodium-sebacate;4-oxodecanedioate;MFCD00004440;1,10-Decanedioate;Sebacic acid, 94%;Sebacic acid, 99%;Dicarboxylic acid C10;1i8j;1l6s;1l6y;1,8-Octanedicarboxylate;WLN: QV8VQ;SEBACIC ACID [MI];EC 203-845-5;SCHEMBL3977;NCIOpen2_008624;SEBACIC ACID [INCI];4-02-00-02078 (Beilstein Handbook Reference);SEBACIC ACID [MART.];CHEMBL1232164;FEMA NO. 4943;Sebacic acid, >=95.0% (GC);Tox21_201778;Tox21_303263;BBL011473;LMFA01170006;s5732;STL146585;AKOS000120056;CCG-266598;CS-W015503;DB07645;GS-6713;HY-W014787;NCGC00164361-01;NCGC00164361-02;NCGC00164361-03;NCGC00257150-01;NCGC00259327-01;BP-27864;NCI60_001628;DB-121158;FT-0696757;EN300-19796;C08277;A894762;C10-120;C10-140;C10-180;C10-220;C10-260;C10-298;Q413454;Q-201703;Z104475420;301CFA7E-7155-4D51-BD2F-EB921428B436;""1,8-Octanedicarboxylic acid; Decanedioic acid; Octane-1,8-dicarboxylic acid"""	202.120509	2.2764	negative	nihnp	pluskal_nih_05P_C8_id
LNOHXHDWGCMVCO-NTKSAMNMSA-N	LNOHXHDWGCMVCO	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	Wogonoside	Wogonoside;Oroxindin;51059-44-0;Wogonin 7-O-glucuronide;Glychionide B;CHEBI:61282;5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide;CHEMBL464732;ETX4944Z3R;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid;wogonin 7-O-beta-D-glucuronide;5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid;UNII-ETX4944Z3R;MFCD08704808;wogonin 7-O-beta-glucuronine methyl ester;MEGxp0_000537;ACon1_000851;DTXSID80199062;HY-N0399;BDBM50478452;s9115;AKOS015897144;CCG-269333;Wogonoside, >=95% (LC/MS-ELSD);WOGONIN 7-.BETA.-D-GLUCURONIDE;NCGC00169296-01;WOGONIN 7-O-.BETA.-D-GLUCURONIDE;CS-0008934;W0012;WOGONIN 7-O-.BETA.-D-GLUCURONOPYRANOSIDE;A854472;Q3356626;W-202920;BRD-K72010518-001-01-0;(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-8-METHOXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL;NCGC00169296-02	460.100561	-0.8505800000000001	both	nihnp	pluskal_nih_05P_C8_id
FXFRDTNUZHPKAI-UHFFFAOYSA-N	FXFRDTNUZHPKAI	COCc1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3	COCc1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3	NCGC00381109-01!1,3,6,8-tetrahydroxy-2-(methoxymethyl)anthracene-9,10-dione	NCGC00381109-01!1,3,6,8-tetrahydroxy-2-(methoxymethyl)anthracene-9,10-dione;NCGC00381109-01	316.058303	-0.6923900000000001	negative	nihnp	pluskal_nih_05P_C8_id
CBEIHVWVTGRGDR-UHFFFAOYSA-N	CBEIHVWVTGRGDR	CCCCCCCCCC1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C1C	CCCCCCCCCC1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C1C	CHEBI:181256	CHEBI:181256;13-hydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12,14-dimethyl-15-nonyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone;NCGC00381110-01!13-hydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12,14-dimethyl-15-nonyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone;NCGC00381110-01	557.367616	1.1691000000000025	both	nihnp	pluskal_nih_05P_C8_id
KOLGVIJQEZBWIQ-UHFFFAOYSA-N	KOLGVIJQEZBWIQ	CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O	CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O	2-decyl-3-hydroxypentanedioic acid	2-decyl-3-hydroxypentanedioic acid;NCGC00381112-01	288.193674	3.0536000000000003	negative	nihnp	pluskal_nih_05P_C8_id
LYELCCACUCFABR-UHFFFAOYSA-N	LYELCCACUCFABR	CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O	CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O	Orientanol E	Orientanol E;NCGC00385788-01!3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one;NCGC00385788-01	424.188589	2.354410000000001	negative	nihnp	pluskal_nih_05P_C8_id
WLSOGIGMSWCVID-UHFFFAOYSA-N	WLSOGIGMSWCVID	COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1c(OC)c(O)c2C(=O)OC(C)C(O)c2c1	COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1c(OC)c(O)c2C(=O)OC(C)C(O)c2c1	MEGxm0_000411	MEGxm0_000411;MEGxm0_000521;ACon0_000974;ACon1_001161;ACon1_002318;NCGC00169618-01;NCGC00169618-02;BRD-A67464014-001-01-7;BRD-A67464014-001-02-5;6-[(6,8-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-4-yl)oxy]-4,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one;NCGC00169618-04	462.116212	-0.9013999999999992	negative	nihnp	pluskal_nih_05P_C9_id
IYBDDRJHJMFFBB-UHFFFAOYSA-N	IYBDDRJHJMFFBB	COc1c(OC)cc(CC2C(=O)OCC2Cc2cc3c(cc2)OCO3)cc1	COc1c(OC)cc(CC2C(=O)OCC2Cc2cc3c(cc2)OCO3)cc1	MEGxp0_001223	MEGxp0_001223;ACon1_001485;NCGC00180457-01;BRD-A01840690-001-01-8;NCGC00180457-02!4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;NCGC00180457-02	370.141638	1.0478399999999997	missing	nihnp	pluskal_nih_05P_C9_id
FZYKTYOEQYVLEL-UHFFFAOYSA-N	FZYKTYOEQYVLEL	COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C(O)C2O)cc2occ(-c3cc4c(cc3)OCO4)c(=O)c2c1OC	COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C(O)C2O)cc2occ(-c3cc4c(cc3)OCO4)c(=O)c2c1OC	NCGC00381114-01!3-(1,3-benzodioxol-5-yl)-7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5,6-dimethoxychromen-4-one	NCGC00381114-01!3-(1,3-benzodioxol-5-yl)-7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5,6-dimethoxychromen-4-one;NCGC00381114-01	930.264117	-7.0820000000000025	missing	nihnp	pluskal_nih_05P_C9_id
XOBLMJHTXIQOHS-GFGVWQOPSA-N	XOBLMJHTXIQOHS	CC(=O)CCCC=CC1CC(O)CC1C(O)C=CC(=O)O	CC(=O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O	CHEBI:181147	CHEBI:181147;(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-oxohept-1-enyl]cyclopentyl]but-2-enoic acid;NCGC00381116-01!(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-oxohept-1-enyl]cyclopentyl]but-2-enoic acid;NCGC00381116-01	296.162374	1.6907	negative	nihnp	pluskal_nih_05P_C9_id
KPJWCCNQYSXELE-UHFFFAOYSA-N	KPJWCCNQYSXELE	COc1cc(=O)oc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)c1	COc1cc(=O)oc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)c1	NCGC00381117-01!2-amino-4-hydroxy-5-[[1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]amino]-5-oxopentanoic acid	NCGC00381117-01!2-amino-4-hydroxy-5-[[1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]amino]-5-oxopentanoic acid;NCGC00381117-01	356.158351	0.3974700000000009	both	nihnp	pluskal_nih_05P_C9_id
ARNVYCOTFWJTBS-UHFFFAOYSA-N	ARNVYCOTFWJTBS	COc1c(C2COc3c(C2=O)c(O)c(CC=C(C)C)c(O)c3)ccc(O)c1CC=C(C)C	COc1c(C2COc3c(C2=O)c(O)c(CC=C(C)C)c(O)c3)ccc(O)c1CC=C(C)C	Isosophoranone	Isosophoranone;CHEMBL3747601;DTXSID70904228;BDBM50134718;LMPK12050482;4',5,7-trihydroxy-2'-methoxy-3',6-diprenylisoflavanone;5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chroman-4-one;64280-18-8;NCGC00385780-01!5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one;NCGC00385780-01	438.204239	2.6574100000000014	both	nihnp	pluskal_nih_05P_C9_id
IGLUNMMNDNWZOA-LNNZMUSMSA-N	IGLUNMMNDNWZOA	CC(=O)OCC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	54542-51-7	"54542-51-7;""6""""-O-Acetylisoquercitrin"";Quercetin-3-O-glucose-6''-acetate;Quercetin 3-O-(6''-acetyl-glucoside);QUERCETIN-3-O-BETA-D-GLUCOPYRANOSYL-6''-ACETATE;[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate;CHEMBL250695;MEGxp0_000513;ACon1_000579;CHEBI:177072;DTXSID201248342;Quercetin-3-O-glucose-6'-acetate;Quercetin 3-(6-O-acetylglucoside);MFCD00145197;Quercetin 3-(6-O-acetyl-beta-glucoside);HY-137907;CS-0142835;Quercetin 3-O-(6-O-acetyl-beta-D-glucopyranoside);BRD-K02843320-001-01-7;Q63408833;QUERCETIN-3-O-B-D-GLUCOPYRANOSYL-6''-ACETATE;((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl acetate;[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate;NCGC00168943-02"	506.106041	-2.1887000000000003	both	nihnp	pluskal_nih_05P_C10_id
SSQAXSNCMRBPGJ-UHFFFAOYSA-N	SSQAXSNCMRBPGJ	CCC1C[N+]2([O-])CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21	CCC1C[N+]2([O-])CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21	CHEMBL5017712	CHEMBL5017712;2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-5-oxido-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium;NCGC00381120-01	496.293722	2.887520000000001	positive	nihnp	pluskal_nih_05P_C10_id
MJOGVUMPZLEYIH-UHFFFAOYSA-N	MJOGVUMPZLEYIH	COC(=O)c1c2c(=O)c3c(O)cc(C)cc3oc2cc(O)c1	COC(=O)c1c2c(=O)c3c(O)cc(C)cc3oc2cc(O)c1	4-Hydroxyvertixanthone	4-Hydroxyvertixanthone;85003-85-6;W4KJT6YJP8;methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate;Methyl 1,6-dihydroxy-3-methylxanthone-8-carboxylate;methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate;3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester;9H-Xanthene-1-carboxylic acid, 3,8-dihydroxy-6-methyl-9-oxo-, methyl ester;starbld0013141;UNII-W4KJT6YJP8;MEGxm0_000397;CHEMBL4529229;ACon0_000932;CHEBI:68288;Q27136784;NCGC00381124-01	300.063388	1.4612299999999996	negative	nihnp	pluskal_nih_05P_C10_id
GTTIZNSGYQWIRL-UHFFFAOYSA-N	GTTIZNSGYQWIRL	COc1cc(C2c3c(OC)c(O)c(O)cc3CC(CO)C2CO)cc(OC)c1OC	COc1cc(C2c3c(OC)c(O)c(O)cc3CC(CO)C2CO)cc(OC)c1OC	NCGC00381126-01!6,7-bis(hydroxymethyl)-1-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2,3-diol	NCGC00381126-01!6,7-bis(hydroxymethyl)-1-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2,3-diol;NCGC00381126-01	420.178418	-0.9013899999999988	missing	nihnp	pluskal_nih_05P_C10_id
IPUBQCBQSUVXEV-UHFFFAOYSA-N	IPUBQCBQSUVXEV	CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O	CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O	(+/-)-Monoacetyl-cis-khellactone	(+/-)-Monoacetyl-cis-khellactone;NCGC00385763-01!(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate;NCGC00385763-01	304.094688	1.88345	missing	nihnp	pluskal_nih_05P_C10_id
WCWOWFQELCQQCI-AUSBBASTSA-N	WCWOWFQELCQQCI	CC(C)=CCCC(C)=CCc1c(O)c2c(cc1O)OC(c1ccc(O)cc1)C(O)C2=O	CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O	bonanniol A	bonanniol A;Bonnaniol;CHEMBL220418;NSC721160;NSC-721160;96917-35-0;NCGC00385781-01!(2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;NCGC00385781-01	424.188589	2.702130000000001	negative	nihnp	pluskal_nih_05P_C10_id
OSFCFXQMAHURHU-OIKOUPSRSA-N	OSFCFXQMAHURHU	O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC(c2cc(O)c(O)cc2)C1O	O=C1c2c(cc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)O[C@H](c2cc(O)c(O)cc2)[C@H]1O	MEGxp0_001310	MEGxp0_001310;NCGC00385782-01!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one;NCGC00385782-01	466.111126	-3.774979999999998	negative	nihnp	pluskal_nih_05P_C10_id
ZCOLJUOHXJRHDI-CMWLGVBASA-N	ZCOLJUOHXJRHDI	O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12	O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	Genistin	Genistin;529-59-9;Genistoside;Genistine;Genistein 7-glucoside;Genistein glucoside;Genisteol 7-monoglucoside;Genistein 7-O-beta-D-glucoside;NSC 5112;Glucosyl-7-genistein;CHEBI:27514;genistein 7-O-glucoside;1POG3SCN5T;5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;Genistein, 7-O-beta-D-glucoside;4',5,7-trihydroxyisoflavone 7-D-glucoside;Genistein, 7-beta-D-glucopyranoside;Isoflavone, 4',5,7-trihydroxy-, 7-D-glucoside;5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside;5-hydroxy-3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;4',5,7-Trihydroxyisoflavone 7-.beta.-D-glucopyranoside;4',5,7-Trihydroxyisoflavone 7-glucoside;UNII-1POG3SCN5T;Glucopyranoside, genistein-7, beta-D-;BRN 0064479;NSC-5112;7-O-.beta.-D-glucopyranosyl genistein;Genistein glycoside;Genistin,(S);5-hydroxy-3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;MFCD00016883;GENISTIN [USP-RS];SCHEMBL62148;Genistin, analytical standard;4-18-00-02732 (Beilstein Handbook Reference);MLS006010735;BIDD:ER0520;CHEMBL486625;MEGxp0_000436;GENISTEIN GENISTIN [MI];DTXSID3022324;ACon1_001495;Genistin - CAS 529-59-9;Genistin, >=97.5% (TLC);Genistein 7-O-b-D-glucopyranoside;HY-N0595;BDBM50025609;AKOS025146960;CCG-208377;CS-4240;4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-;NCGC00163559-01;NCGC00163559-02;NCGC00180447-01;AS-11684;SMR003929926;G0358;C09126;GENISTEIN 7-O-.BETA.-D-GLUCOPYRANOSIDE;Genistin, primary pharmaceutical reference standard;Q-100603;Q5533221;BRD-K51391729-001-01-4;GENISTIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC];Genistin, from Glycine max (soybean), >=95% (HPLC);5,4'-DI-HYDROXYISOFLAVONE-7-O-.BETA.-D-GLUCOPYRANOSIDE;Genistin, United States Pharmacopeia (USP) Reference Standard;NCGC00163559-03	432.105647	-1.2458800000000003	negative	nihnp	pluskal_nih_05P_C11_id
HXLDSEPZKLJMIQ-DHZHZOJOSA-N	HXLDSEPZKLJMIQ	COc1c(C)c(=O)oc(C(C)=CC(C)CCCC(=O)O)c1	COc1c(C)c(=O)oc(/C(C)=C/C(C)CCCC(=O)O)c1	ACon1_000829	ACon1_000829;CHEBI:181854;NCGC00169318-01;BRD-A76577160-001-01-7;(E)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid;NCGC00169318-02!(E)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid;NCGC00169318-02	294.146724	3.579180000000002	both	nihnp	pluskal_nih_05P_C11_id
CALSYPDGGJMMDZ-UHFFFAOYSA-N	CALSYPDGGJMMDZ	CC(C)CCCCCCCCCCCC(=O)OCC(O)CO	CC(C)CCCCCCCCCCCC(=O)OCC(O)CO	2,3-dihydroxypropyl 13-methyltetradecanoate	2,3-dihydroxypropyl 13-methyltetradecanoate;NCGC00347859-02!2,3-dihydroxypropyl 13-methyltetradecanoate;NCGC00347859-02	316.26136	3.8299000000000025	missing	nihnp	pluskal_nih_05P_C11_id
YUXUTEAAGHFKKH-MKQCFFQWSA-N	YUXUTEAAGHFKKH	COC(=O)C=CC(O)C(O)CCC(C)=CC1C=C(C)C(C)C2C(CC(C)C)NC(=O)C12O	COC(=O)/C=C/C(O)C(O)CC/C(C)=C/C1C=C(C)C(C)C2C(CC(C)C)NC(=O)C12O	methyl (2E,8E)-9-[3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-8-methylnona-2,8-dienoate	methyl (2E,8E)-9-[3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-8-methylnona-2,8-dienoate;CHEBI:181145;NCGC00381130-01	449.277738	2.2679	both	nihnp	pluskal_nih_05P_C11_id
KHWHODOWEXOYIJ-NLGMUCAGSA-N	KHWHODOWEXOYIJ	CCCCCCCC(=O)OC1CC(C)C23OC(C)(C)C(C(OC(=O)c4ccccc4)C(OC(C)=O)C2(COC(C)=O)C1OC(=O)c1ccccc1)C3OC(C)=O	CCCCCCCC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O	NCGC00381134-01!	NCGC00381134-01!;NCGC00381134-01	778.356442	6.230580000000008	positive	nihnp	pluskal_nih_05P_C11_id
IAEWGSIPWPKEFT-UVPIGPOJSA-N	IAEWGSIPWPKEFT	O=c1cc(-c2ccc(O)cc2)oc2c1ccc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1cc(-c2ccc(O)cc2)oc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Bayin	Bayin;SCHEMBL5352970;3681-96-7;NCGC00385758-01!7-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;NCGC00385758-01	416.110732	-0.5019800000000001	both	nihnp	pluskal_nih_05P_C11_id
XLTITIJKWVRJMS-UHFFFAOYSA-N	XLTITIJKWVRJMS	Oc1ccc(CCC(O)CC(O)CCc2cc(O)c(O)cc2)cc1	Oc1ccc(CCC(O)CC(O)CCc2cc(O)c(O)cc2)cc1	3,5-Dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane	3,5-Dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane;408324-00-5;AKOS025288821;NCGC00385769-01!4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol;NCGC00385769-01	332.162374	0.98405	negative	nihnp	pluskal_nih_05P_C11_id
DFKDHZBMIJQPIK-UHFFFAOYSA-N	DFKDHZBMIJQPIK	CC12CC(O)C(O)CC1CCC1C2=CC(=O)C2(C)CC(=O)CC12	CC12CC(O)C(O)CC1CCC1C2=CC(=O)C2(C)CC(=O)CC12	CHEBI:182345	CHEBI:182345;2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16-dione;NCGC00347634-02!2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16-dione;NCGC00347634-02	318.183109	2.029	missing	nihnp	pluskal_nih_05P_C12_id
IFFKOSSIDVBUOW-BMUFTWDYSA-N	IFFKOSSIDVBUOW	CC1=CCC(O)C=CC(C)C(O)C(C)C=C(C)C(=O)c2c3C(=O)C=C(NC(=O)C(C)=CC=CC=CC(C)C(O)CC1=O)C(=O)c3cc(C)c2O	CC1=CC=C/C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c3C(=O)C=C(NC1=O)C(=O)c3cc(C)c2O	NCGC00381136-01	NCGC00381136-01	685.325082	4.442570000000004	both	nihnp	pluskal_nih_05P_C12_id
RWTAMSAIOGWNBT-UHFFFAOYSA-N	RWTAMSAIOGWNBT	CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(C)O)NC(=O)C2CCCCN2C1=O	CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(C)O)NC(=O)C2CCCCN2C1=O	CHEBI:181976	CHEBI:181976;6-benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;NCGC00381139-01!6-benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;NCGC00381139-01	570.341735	1.9699900000000008	both	nihnp	pluskal_nih_05P_C12_id
JUYBMOHJXUXKDN-AXCQTIHMSA-N	JUYBMOHJXUXKDN	O=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2	O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2	Glucoquiritin apioside	Glucoquiritin apioside;DTXSID201318850;157226-47-6;NCGC00385756-01!(2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one;NCGC00385756-01	712.221464	-5.281249999999987	both	nihnp	pluskal_nih_05P_C12_id
QOYOSTICCWYNER-YCAXZUJKSA-N	QOYOSTICCWYNER	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)c12	O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	NCGC00385770-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one	NCGC00385770-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one;NCGC00385770-01	580.14282	-3.5393899999999987	both	nihnp	pluskal_nih_05P_C12_id
NQGMIPUYCWIEAW-OVCLIPMQSA-N	NQGMIPUYCWIEAW	COc1cc(-c2ccccn2)nc(C=NO)c1SC	COc1cc(-c2ccccn2)nc(/C=N/O)c1SC	Collismycin A	Collismycin A;158792-24-6;Collismycin B;(E)-4-Methoxy-5-(methylthio)-[2,2'-bipyridine]-6-carbaldehyde oxime;(NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridin-2-yl)methylidene]hydroxylamine;Collismycin;SCHEMBL2620994;(E)-4-Methoxy-5-(methylthio)-[2,2'-bipyridine]-6-carbaldehydeoxime;CHEMBL1834105;ACon1_001720;SF 2738A;SF-2738B;4-methoxy-3-methylsulfanyl-2-(nitrosomethylene)-6-(2-pyridyl)-1H-pyridine;(2,2'-Bipyridine)-6-carboxaldehyde, 4-methoxy-5-(methylthio)-, oxime, (E)-;(E)-N-{[4-METHOXY-5-(METHYLSULFANYL)-[2,2'-BIPYRIDIN]-6-YL]METHYLIDENE}HYDROXYLAMINE;NCGC00180209-02!4-methoxy-3-methylsulfanyl-2-(nitrosomethylidene)-6-pyridin-2-yl-1H-pyridine;NCGC00180209-02!4-methoxy-3-methylsulfanyl-2-(nitrosomethylidene)-6-pyridin-2-yl-1H-pyridine [IIN-based on: CCMSLIB00000848991];NCGC00180209-02	275.072848	1.6770499999999997	positive	nihnp	pluskal_nih_05P_E2_id
QIUYUYOXCGBABP-UHFFFAOYSA-N	QIUYUYOXCGBABP	COc1ccc(C2CC(=O)c3ccccc3O2)cc1	COc1ccc(C2CC(=O)c3ccccc3O2)cc1	4'-Methoxyflavanone	4'-Methoxyflavanone;97005-76-0;Flavanone, 4'-methoxy-;2-(4-methoxyphenyl)chroman-4-one;3034-08-0;2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;NSC-50187;NSC50187;CHEMBL241909;4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-methoxyphenyl)-;4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-methoxyphenyl)-, (S)-;XR5E5L2ZYW;4'-Methoxyflavanone, (S)-;2-(4-Methoxy-phenyl)-chroman-4-one;4''-Methoxyflavanone;ST070122;UNII-XR5E5L2ZYW;Oprea1_176638;Oprea1_635195;MLS000574900;SCHEMBL127704;MEGxp0_001700;ACon1_000211;CHEBI:63329;DTXSID80914217;(S)-2,3-Dihydro-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one;HMS2194L24;HMS3328G04;BDBM50310195;MFCD00017704;AKOS024283785;SMR000156254;WS-01001;(+/-)-2-(4-methoxyphenyl)chroman-4-one;DB-047765;DB-116312;FT-0634615;C19895;D86466;2-(4-Methoxyphenyl)-2,3-dihydro-4H-chromen-4-one;BRD-A59654870-001-01-6;2-(4-Methoxyphenyl)-2,3-dihydro-4H-chromen-4-one #;4H-1-Benzopyran-4-one,3-dihydro-2-(4-methoxyphenyl)-;2,3-dihydro-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one;2-(4-Methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one;2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one;NCGC00180776-02	254.094294	2.3674600000000003	missing	nihnp	pluskal_nih_05P_E2_id
ABHHIGWFFMCQOC-UHFFFAOYSA-N	ABHHIGWFFMCQOC	O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1	O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1	dehydroxynocardamine	dehydroxynocardamine;1,12-dihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone;292862-78-3;Terragine E;CHEMBL463548;ACon0_001493;CHEBI:181218;DTXSID301345876;NCGC00381071-01	584.353362	0.751900000000004	both	nihnp	pluskal_nih_05P_E2_id
QVUUGDKCVIHHKR-UHFFFAOYSA-N	QVUUGDKCVIHHKR	COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)OC)c(O)cc(OC)c1	COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)OC)c(O)cc(OC)c1	Pestalotether D	Pestalotether D;NCGC00381149-01!methyl 2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate;NCGC00381149-01	362.100168	0.3041399999999997	missing	nihnp	pluskal_nih_05P_E2_id
ROWCOMZNXJCEGO-UHFFFAOYSA-N	ROWCOMZNXJCEGO	CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12	CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12	NCGC00381153-01![4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate	NCGC00381153-01![4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate;NCGC00381153-01	412.282489	2.7178000000000013	negative	nihnp	pluskal_nih_05P_E2_id
UCHYSPNEUSDFQR-UHFFFAOYSA-N	UCHYSPNEUSDFQR	CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O	CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O	6,8-diprenylgenistein	6,8-diprenylgenistein;51225-28-6;5,7,4'-trihydroxy-6,8-diprenylisoflavone;8-Prenylwighteone;5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one;RLK2TR6W3N;CHEMBL494252;CHEBI:66263;4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methyl-2-buten-1-yl)-;5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-4h-chromen-4-one;UNII-RLK2TR6W3N;MLS000863648;SCHEMBL958215;MEGxp0_000423;ACon1_000023;DTXSID201314991;HMS2271K10;8-gamma,gamma-Dimethylallylwighteone;BDBM50442403;LMPK12050191;AKOS015896250;8-(gamma,gamma-dimethylallyl)-wighteone;NCGC00168867-01;SMR000440770;XD180731;Q27134806;4',5,7-Trihydroxy-6,8-diprenylisoflavone, >=85% (LC/MS-UV);5,7-Dihydroxy-3-(4-hydroxy-phenyl)-8-(-3-methyl-but-2-enyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one;NCGC00168867-02!5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one;NCGC00168867-02	406.178024	4.189000000000005	both	nihnp	pluskal_nih_05P_E3_id
BGPMMCPSTAYIEL-UTKQBPCESA-N	BGPMMCPSTAYIEL	CC1OC(OC2C(c3c(O)c4c(cc3O)oc(-c3ccc(O)cc3)cc4=O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O	72036-50-1	"72036-50-1;isovitexin 2''-O-rhamnoside;isoleucine betaine;MEGxp0_001392;ACon1_001544;DTXSID701346090;""2""""-O-alpha-L-Rhamnopyranosyl-isovitexin"";NCGC00180396-01;BRD-K92817658-001-01-4;""2""""-O-alpha-L-Rhamnopyranosyl-isovitexin, >=90% (LC/MS-ELSD)"";Isovitexin-2''-O-rhamnoside (2''-O-alpha-L-Rhamnopyranosyl-isovitexin);6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;NCGC00180396-02"	578.163556	-2.406989999999999	both	nihnp	pluskal_nih_05P_E3_id
AKSMCYXVBDZJRK-UHFFFAOYSA-N	AKSMCYXVBDZJRK	CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12	CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12	NCGC00347556-02!(9,9b-dihydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate	NCGC00347556-02!(9,9b-dihydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate;NCGC00347556-02	380.219889	2.5098000000000003	both	nihnp	pluskal_nih_05P_E3_id
DBVYXSAJCKJIRR-UHFFFAOYSA-N	DBVYXSAJCKJIRR	COc1c(O)c2c(c(Cl)c1O)C(O)C(C)OC2=O	COc1c(O)c2c(c(Cl)c1O)C(O)C(C)OC2=O	MEGxm0_000399	MEGxm0_000399;ACon0_000968;5-chloro-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one;NCGC00380587-02	274.024416	-0.1445500000000001	negative	nihnp	pluskal_nih_05P_E3_id
GXUYGLKNAQMTRM-OHAXRXBPSA-N	GXUYGLKNAQMTRM	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCN1C=C2C(=O)C(C)(OC(C)=O)C(=O)C(Cl)=C2C=C1C=CC(C)=CC(C)CC	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCN1C=C2C(=O)C(C)(OC(C)=O)C(=O)C(Cl)=C2C=C1/C=C/C(C)=C/C(C)CC	NCGC00381158-01![2-[4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butyl]-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate	NCGC00381158-01![2-[4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butyl]-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate;NCGC00381158-01	832.325722	8.963600000000005	positive	nihnp	pluskal_nih_05P_E3_id
BFJZLVDYMQIIMI-UHFFFAOYSA-N	BFJZLVDYMQIIMI	CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O	CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O	NCGC00381159-01!2-[[3,21-dihydroxy-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]amino]acetic acid	NCGC00381159-01!2-[[3,21-dihydroxy-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]amino]acetic acid;NCGC00381159-01	593.413897	2.2175000000000007	both	nihnp	pluskal_nih_05P_E3_id
ZEHLAUQKWOGOER-FLIBITNWSA-N	ZEHLAUQKWOGOER	CC(=O)CCCCCCC(=CCC(=O)O)C(=O)O	CC(=O)CCCCCC/C(=C/CC(=O)O)C(=O)O	(Z)-2-(7-Oxooctyl)-2-pentenedioic acid	(Z)-2-(7-Oxooctyl)-2-pentenedioic acid;(Z)-2-(7-oxooctyl)-pent-2-enedioic acid;NCGC00381161-01	256.131074	2.4017	missing	nihnp	pluskal_nih_05P_E3_id
QFJCZUUIDDALPA-UHFFFAOYSA-N	QFJCZUUIDDALPA	Cc1c(CCCC(=O)O)ccc(=O)o1	Cc1c(CCCC(=O)O)ccc(=O)o1	CHEBI:181307	CHEBI:181307;4-(2-METHYL-6-OXOPYRAN-3-YL)BUTANOIC ACID;NCGC00381163-01!4-(2-methyl-6-oxopyran-3-yl)butanoic acid;NCGC00381163-01	196.073559	2.1459900000000003	negative	nihnp	pluskal_nih_05P_E3_id
MQMTVWHXCSRCER-OHWKTECQSA-N	MQMTVWHXCSRCER	COc1cc(O)c2c(=O)c(OC3OC(COC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1	MEGxp0_000459	MEGxp0_000459;ACon1_000523;NCGC00168998-01;BRD-A34916089-001-01-6;3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one;NCGC00168998-02	754.232029	-3.99608999999999	both	nihnp	pluskal_nih_05P_E4_id
SLVXPCHHHTVCHF-UHFFFAOYSA-N	SLVXPCHHHTVCHF	O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	NCGC00381165-01!5,7-dihydroxy-2-phenyl-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	NCGC00381165-01!5,7-dihydroxy-2-phenyl-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;NCGC00381165-01	578.163556	-3.041789999999999	both	nihnp	pluskal_nih_05P_E4_id
YYAJJKZSQWOLIP-HWKANZROSA-N	YYAJJKZSQWOLIP	COc1c(O)ccc(C=CC(N)=O)c1	COc1c(O)ccc(/C=C/C(N)=O)c1	Ferulamide	Ferulamide;61012-31-5;3-(4-hydroxy-3-methoxyphenyl)acrylamide;4-Hydroxy-3-methoxycinnamide;19272-90-3;3-(4-Hydroxy-3-methoxyphenyl)-2-propenamide;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide;Ferulic amide;Ferulamid;Ferulic acid amide;CINNAMAMIDE, 4-HYDROXY-3-METHOXY-;(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenamide;2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-;2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-;3-Methoxy-4-hydroxycinnamamide;DTXSID201031242;HY-N3894;AKOS006243234;CS-0024415;(E)-3-(4-hydroxy-3-methoxyphenyl)acrylamide;A868837;AN-068/14539047;NCGC00381167-01!(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide;NCGC00381167-01	193.073893	-0.0802300000000001	positive	nihnp	pluskal_nih_05P_E4_id
RMMAAUYRERZOAK-UHFFFAOYSA-N	RMMAAUYRERZOAK	CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O	CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O	NCGC00381168-01	NCGC00381168-01	272.198759	2.4255000000000004	negative	nihnp	pluskal_nih_05P_E4_id
NSNKDXYBGHRIGH-UHFFFAOYSA-N	NSNKDXYBGHRIGH	COc1c(OC)c2c(cc1)oc1c(OC)c3c(c(O)c1c2=O)C1CCCC(C)(O3)O1	COc1c(OC)c2c(cc1)oc1c(OC)c3c(c(O)c1c2=O)C1CCCC(C)(O3)O1	NCGC00381169-01!	NCGC00381169-01!;NCGC00381169-01	414.131468	1.70409	positive	nihnp	pluskal_nih_05P_E4_id
OBKFQZNNFBXVJH-UHFFFAOYSA-N	OBKFQZNNFBXVJH	CC(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(O)C(C)C)C(C)C)C(C)C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OCC(O)CO)C(C)C)C(C)C)C(C)C	CC(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(O)C(C)C)C(C)C)C(C)C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OCC(O)CO)C(C)C)C(C)C)C(C)C	NCGC00381171-01![1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate	NCGC00381171-01![1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate;NCGC00381171-01	832.468117	-0.1058999999999903	both	nihnp	pluskal_nih_05P_E4_id
OGCNEBYUWVVLMZ-UHFFFAOYSA-N	OGCNEBYUWVVLMZ	COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1	COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1	NCGC00381172-01!8-hydroxy-7-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylic acid	NCGC00381172-01!8-hydroxy-7-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylic acid;NCGC00381172-01	304.058303	1.4789199999999998	both	nihnp	pluskal_nih_05P_E4_id
SNPUUTQIPHTWGL-UHFFFAOYSA-N	SNPUUTQIPHTWGL	CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C	CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C	NCGC00381224-01!4-[2-[[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3,7-dihydroxy-6-methylheptanoic acid	NCGC00381224-01!4-[2-[[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3,7-dihydroxy-6-methylheptanoic acid;NCGC00381224-01	659.410543	-0.5865999999999918	both	nihnp	pluskal_nih_05P_E4_id
PRHYKPOPIDLQKJ-SOFGYWHQSA-N	PRHYKPOPIDLQKJ	O=C(O)C=CCCCCCCCC(=O)O	O=C(O)/C=C/CCCCCCCC(=O)O	(E)-2-Undecenedioic acid	(E)-2-Undecenedioic acid;MEGxm0_000005;SCHEMBL1773987;ACon0_001450;ACon1_000069;NCGC00168824-01;NCGC00168824-02!(E)-undec-2-enedioic acid;BRD-K43439419-001-01-7;NCGC00168824-02	214.120509	2.4425	negative	nihnp	pluskal_nih_05P_E5_id
QSWYVJWAKZGGIL-BQHOWTECSA-N	QSWYVJWAKZGGIL	CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O	CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)[C@](C)(CO)C5CC[C@@]4(C)C3(C)CC[C@@]2(C)[C@H](OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)[C@@H]1O	ACon1_001901	ACon1_001901;NCGC00180022-01;NCGC00180022-02!6-[[(3S,4S,6aR,8aR,9S,10R,12aS,14bR)-9-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid;NCGC00180022-02	1106.550904	-2.8888999999999823	positive	nihnp	pluskal_nih_05P_E5_id
VATOSFCFMOPAHX-XCVCLJGOSA-N	VATOSFCFMOPAHX	O=C(C=Cc1ccc(O)cc1)NCC(O)c1ccc(O)cc1	O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1	N-trans-p-Coumaroyloctopamine	N-trans-p-Coumaroyloctopamine;66648-45-1;N-p-Coumaroyloctopamine;(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide;Octopamine, N-p-coumaroyl-;p-coumaroylnoradrenaline;trans-N-p-Coumaroyloctopaine;SCHEMBL24305786;ACon1_001795;CHEBI:190134;DTXSID001307550;HY-N2231;MFCD22417271;AKOS026674278;NCGC00180132-01;AC-35135;CS-0019554;BRD-A06579592-001-01-6;Z3247241547;(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide;NCGC00180132-02!(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide;NCGC00180132-02	299.115758	0.9265599999999998	both	nihnp	pluskal_nih_05P_E5_id
WPXATJMWMPFBJS-UHFFFAOYSA-N	WPXATJMWMPFBJS	COc1cc(OC)c(C(=O)Oc2cc(OC)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1	COc1cc(OC)c(C(=O)Oc2cc(OC)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1	Amidepsine E	Amidepsine E;MEGxm0_000225;ACon0_000999;ACon1_001527;Aminodepsine B 2,2'-dimethyl ether;NCGC00180414-01;2-[[4-[4-(2,4-Dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid;NCGC00180414-02!2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid;NCGC00180414-02	581.189711	0.8818400000000022	both	nihnp	pluskal_nih_05P_E5_id
IBDPEULNUMJDEE-UHFFFAOYSA-N	IBDPEULNUMJDEE	COCC1OC(OC(CCCCCC(C)=O)CCCCCC(=O)O)C(O)C(O)C1O	COCC1OC(OC(CCCCCC(C)=O)CCCCCC(=O)O)C(O)C(O)C1O	NCGC00381173-01!13-oxo-7-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid	NCGC00381173-01!13-oxo-7-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid;NCGC00381173-01	434.251583	1.4001999999999994	both	nihnp	pluskal_nih_05P_E5_id
LQIHCTVXRQRKEH-UHFFFAOYSA-N	LQIHCTVXRQRKEH	CCC(C)CCC(O)CC(=O)OC(CCCCC(C)C)CC(=O)NC(CO)C(=O)O	CCC(C)CCC(O)CC(=O)OC(CCCCC(C)C)CC(=O)NC(CO)C(=O)O	CHEBI:181963	CHEBI:181963;3-Hydroxy-2-[[3-(3-hydroxy-6-methyloctanoyl)oxy-8-methylnonanoyl]amino]propanoic acid;NCGC00381174-01!3-hydroxy-2-[[3-(3-hydroxy-6-methyloctanoyl)oxy-8-methylnonanoyl]amino]propanoic acid;NCGC00381174-01	431.288303	2.6437000000000004	both	nihnp	pluskal_nih_05P_E5_id
MWZPHNZNPKKSEI-UHFFFAOYSA-N	MWZPHNZNPKKSEI	CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C	CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C	NCGC00381175-01!3-hydroxy-2-[[3-[3-(3-hydroxy-6-methylheptanoyl)oxy-6-methylheptanoyl]oxy-8-methylnonanoyl]amino]propanoic acid	NCGC00381175-01!3-hydroxy-2-[[3-[3-(3-hydroxy-6-methylheptanoyl)oxy-6-methylheptanoyl]oxy-8-methylnonanoyl]amino]propanoic acid;NCGC00381175-01	559.372032	3.9917000000000025	both	nihnp	pluskal_nih_05P_E5_id
FCYKAQOGGFGCMD-UHFFFAOYSA-N	FCYKAQOGGFGCMD	CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2	CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2	FULVIC ACID	FULVIC ACID;479-66-3;3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid;Fulvic acid, AldrichCPR;XII14C5FXV;3,7,8-Trihydroxy-3-methyl-10-oxo-1,3,4,10-tetrahydropyrano[4,3-b]chromene-9-carboxylic acid;1H,3H-Pyrano(4,3-b)(1)benzopyran-9-carboxylic acid, 4,10-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-;1H,3H-Pyrano[4,3-b][1]benzopyran-9-carboxylic acid, 4,10-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-;C14H12O8;AC1NSDZL;UNII-XII14C5FXV;Fulvinsaure;FULVIC ACID [INCI];FULVIC ACID [VANDF];MIYAMONTE FULVIC ACID;FULVIC ACID [WHO-DD];SCHEMBL345951;(+/-)-FULVIC ACID;DTXSID00861991;FULVIC ACID, (+/-)-;HB3900;MFCD09838488;HY-122515;CS-0086156;F20713;Fulvic acid is known as a colloidal poly-electrolyte.;Q27293853;1H,10H-PYRANO(4,3-B)(1)BENZOPYRAN-9-CARBOXYLIC ACID, 3,4-DIHYDRO-3,7,8-TRIHYDROXY-3-METHYL-10-OXO-;3,4-Dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-1H,10H-pyrano(4,3-b)(1)benzopyran-9-carboxylic acid;3,7,8-Trihydroxy-3-methyl-10-oxo-1,3,4,10-tetrahydropyrano[4,3-b]chromene-9-carboxylicacid;3,7,8-Trihydroxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid #;NCGC00381178-01!3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid;NCGC00381178-01	308.053217	0.06612	both	nihnp	pluskal_nih_05P_E5_id
LKZDFKLGDGSGEO-UHFFFAOYSA-N	LKZDFKLGDGSGEO	O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	MLS000863612	MLS000863612;SMR000440707;3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;Lilyn;Kaempferol 3-O-beta-sophoroside;MEGxp0_001275;CHEMBL1375795;ACon1_001443;BDBM95768;CHEBI:139414;cid_13647412;HMS2271H06;FT-0697937;FT-0778285;BRD-A08304061-001-01-9;3-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one;3-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone;3-[6-(hydroxymethyl)-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;NCGC00180501-02	610.153385	-4.178489999999994	both	nihnp	pluskal_nih_05P_E6_id
VLEUZFDZJKSGMX-ONEGZZNKSA-N	VLEUZFDZJKSGMX	COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1	COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1	Pterostilbene	"Pterostilbene;537-42-8;trans-pterostilbene;4-(3,5-Dimethoxystyryl)phenol;(E)-4-(3,5-dimethoxystyryl)phenol;4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol;18259-15-9;3',5'-Dimethoxy-4-stilbenol;4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol;pterostilbene, (E)-;pterostilben;3,5-Dimethoxy-4'-hydroxy-trans-stilbene;trans-3,5-dimethoxy-4'-hydroxystilbene;Phenol, 4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-;CHEMBL83527;CHEBI:8630;4-((E)-2-(3,5-dimethoxyphenyl)ethenyl)phenol;26R60S6A5I;(Z)-Pterostilbene;4-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]phenol;3,5-Dimethoxy-4'-hydroxystilbene;Phenol, 4-[2-(3,5-dimethoxyphenyl)ethenyl]-;4-(2-(3,5-Dimethoxyphenyl)ethenyl)phenol;phenol, 4-((1E)-2-(3,5-dimethoxyphenyl)ethenyl)-;441351-32-2;MFCD00238710;SMR000440694;4-[2-(3,5-dimethoxyphenyl)ethenyl]phenol;Pterostilbene, Pterocarpus marsupium;4-((1E)-2-(3,5-DIMETHOXYPHENYL)ETHENYL)PHENOL;pTeroPure;UNII-26R60S6A5I;Tero-STILL-bean;3RL;4'-Hydroxy-3,5-dimethoxy-trans-stilbene;CPD000440694;4-Stilbenol, 3',5'-dimethoxy-, (E)-;Phenol, 4-[(1Z)-2-(3,5-dimethoxyphenyl)ethenyl]-;3,5-Di-O-Methylresveratrol;SCHEMBL20063;MLS000759434;MLS000863581;MLS001424135;SCHEMBL563218;PTEROSTILBENE [WHO-DD];GTPL2681;MEGxp0_000345;DTXSID9041106;ACon1_000305;4'-hydroxy-3,5-dimethoxystilbene;HMS2051B10;HMS2270J16;trans-1-(3,5-Dimethoxyphenyl)-2-(4-hydroxyphenyl)ethylene;ACT03896;ALBB-013778;AMY24840;BCP22675;HY-N0828;(E)-3',5'-dimethoxy-4-stilbenol;BDBM50131688;LMPK13090015;NSC613735;s3937;4''-hydroxy-3,5-dimethoxy stilbene;AKOS000277651;AKOS025310510;AC-5283;CCG-101015;CS-W008773;EH-301 COMPONENT PTEROSTILBENE;NC00265;NSC-613735;(E)-4'-hydroxy-3,5-dimethoxystilbene;Pterostilbene, >=97% (HPLC), solid;NCGC00180691-01;AS-13710;LS-14484;3,5-Dimethoxy-4''-hydroxyl-trans-stilbene;BB 0262300;P1924;4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-phenol;Phenol,4-[2-(3,5-dmethoxyphenyl)ethenyl]-;(E)-1-hydroxy-4-(3,5-dimethoxy)styrylbenzene;E 4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-phenol;4-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-phenol;A829757;EN300-18388389;4-?[2-?(3,?5-?dimethoxyphenyl)?ethenyl]?-Phenol;J-523927;phenol, 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-;Q2908011;W-203025;Phenol, 4-(2-(3,5-dimethoxyphenyl)ethenyl)-, (E)-;Z2065715198;""4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol;Pterostilbene"";NCGC00180691-03"	256.109944	2.08315	missing	nihnp	pluskal_nih_05P_E6_id
GIKJADRKBZHVCY-DUXPYHPUSA-N	GIKJADRKBZHVCY	O=C(C=CCCc1ccc(O)cc1)CCc1ccc(O)cc1	O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1	PLATYPHYLLENONE	PLATYPHYLLENONE;56973-65-0;(E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one;Platyphyllene;1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one;CHEMBL330645;MEGxp0_000308;CHEBI:182667;DTXSID301346755;AKOS032948799;(4E)-1,7-Bis(4-hydroxyphenyl)-4-heptene-3-one;1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one, >=95% (LC/MS-ELSD);NCGC00347453-02	296.141244	2.7542600000000013	negative	nihnp	pluskal_nih_05P_E6_id
FHXSKAHQWKCJSP-ONEGZZNKSA-N	FHXSKAHQWKCJSP	COC(C=Cc1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O	COC(/C=C/c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O	NCGC00347656-02!(E)-4-(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybut-3-enoic acid	NCGC00347656-02!(E)-4-(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybut-3-enoic acid;NCGC00347656-02	306.073953	1.06265	negative	nihnp	pluskal_nih_05P_E6_id
XBEDTLDOFCRJHC-UHFFFAOYSA-N	XBEDTLDOFCRJHC	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC	CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC	CHEBI:182863	CHEBI:182863;3-[5-(3,5-Dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid;NCGC00381180-01!3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid;NCGC00381180-01	576.387348	4.419700000000002	both	nihnp	pluskal_nih_05P_E6_id
JMHAOBFPKYCSOI-UHFFFAOYSA-N	JMHAOBFPKYCSOI	CC(C)CCCCCCCCCC(=O)OCC(O)CO	CC(C)CCCCCCCCCC(=O)OCC(O)CO	2,3-dihydroxypropyl 11-methyldodecanoate	2,3-dihydroxypropyl 11-methyldodecanoate;NCGC00381181-01	288.23006	3.049700000000002	missing	nihnp	pluskal_nih_05P_E6_id
TWELZOKMSAJRKP-ZDUSSCGKSA-N	TWELZOKMSAJRKP	O=C1CC(c2c(O)cccc2O)Oc2cc(O)cc(O)c12	O=C1C[C@@H](c2c(O)cccc2O)Oc2cc(O)cc(O)c12	4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-	4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-;CHEMBL465691;80604-16-6;(2S)-2',5,6',7-tetrahydroxyflavanone;(2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;DTXSID50230436;BDBM50478455;(2s)-5,7,2',6'-tetrahydroxyflavanone;(2S)-2'''',5,6'''',7-Tetrahydroxyflavanone;NCGC00385397-01!(2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;104125-36-2;NCGC00385397-01	288.063388	-0.20597	negative	nihnp	pluskal_nih_05P_E6_id
YUTUUOJFXIMELV-UHFFFAOYSA-N	YUTUUOJFXIMELV	COC(=O)CC(O)(CC(=O)O)C(=O)O	COC(=O)CC(O)(CC(=O)O)C(=O)O	methyl citrate	methyl citrate;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;citric acid methyl ester;SCHEMBL454845;CHEMBL4217399;CHEBI:182319;HY-N9540;MS-23119;CS-0200245;F82976;2-Hydroxypropane-1,2,3-tricarboxylic acid 3-methyl ester;NCGC00385398-01!2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;NCGC00385398-01	206.042653	-1.1600999999999997	negative	nihnp	pluskal_nih_05P_E6_id
HMOMGSPWDYKCAH-CBLCVTABSA-N	HMOMGSPWDYKCAH	C=C(CCC(C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CCC(OC(=O)CC(=O)O)C(C)(C)C1CC3)C(C)C(=O)O	C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O	(2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-Carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid	(2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-Carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid;MEGxm0_000210;ACon0_000258;ACon1_000745;CHEBI:181227;NCGC00169399-01;BRD-A74457435-001-01-3;NCGC00169399-03	572.371304	6.786200000000006	both	nihnp	pluskal_nih_05P_E7_id
DAWSYIQAGQMLFS-UHFFFAOYSA-N	DAWSYIQAGQMLFS	CC(C)=CCc1c2OC(c3ccccc3)CC(=O)c2c(O)cc1O	CC(C)=CCc1c2OC(c3ccccc3)CC(=O)c2c(O)cc1O	(+/-)-Galabranin	(+/-)-Galabranin;Oprea1_792095;SCHEMBL320135;CHEMBL488888;MEGxp0_000704;5,7-dihydroxy-8-prenylflavanone;ACon1_001100;HMS1674D12;AKOS000511076;NCGC00169676-01;EU-0052602;BRD-A86383329-001-01-6;B0005-141826;NCGC00169676-02	324.136159	2.761640000000001	negative	nihnp	pluskal_nih_05P_E7_id
VKFZVQCKAPPEFZ-LNBSYBDWSA-N	VKFZVQCKAPPEFZ	CCCCCCC(O)CCCCCCC=CC(O)C(O)C(O)C(NC(C)=O)C(=O)O	CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(C)=O)C(=O)O	CHEBI:182477	CHEBI:182477;(E,2S,3R,4R,5S)-2-Acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid;NCGC00381188-01!(E,2S,3R,4R,5S)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid;NCGC00381188-01	431.288303	1.8865	both	nihnp	pluskal_nih_05P_E7_id
AZPWNQCGEFYGNO-UHFFFAOYSA-N	AZPWNQCGEFYGNO	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2OC)c(OC)cc(OS(=O)(=O)O)c1	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2OC)c(OC)cc(OS(=O)(=O)O)c1	NCGC00381189-01	NCGC00381189-01	426.062068	-0.1514599999999995	negative	nihnp	pluskal_nih_05P_E7_id
TUTSVLUUGMNALO-UHFFFAOYSA-N	TUTSVLUUGMNALO	COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1	COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1	Barpisoflavone A	Barpisoflavone A;101691-27-4;3-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXYCHROMEN-4-ONE;starbld0000830;CHEMBL4173195;CHEBI:174856;DTXSID001316810;AKOS032948865;2',4',7-Trihydroxy-5-methoxyisoflavone;J3.511.901I;3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-4H-chromen-4-one;NCGC00385364-01!3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxychromen-4-one;NCGC00385364-01	300.063388	0.8272099999999998	both	nihnp	pluskal_nih_05P_E7_id
LOFYFDPXORJJEE-UHFFFAOYSA-N	LOFYFDPXORJJEE	O=C1c2c(O)cc(O)cc2OC1(O)Cc1ccc(O)cc1	O=C1c2c(O)cc(O)cc2OC1(O)Cc1ccc(O)cc1	Maesopsin	Maesopsin;5989-16-2;Mesopsin;3(2H)-Benzofuranone, 2,4,6-trihydroxy-2-((4-hydroxyphenyl)methyl)-;2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-3-one;CHEMBL462109;SCHEMBL9957960;DTXSID90975298;CHEBI:181507;LMPK12130072;Maesopsin, >=90% (LC/MS-ELSD);2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzouran-3-one;2,4,6-Trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-3(2H)-one;NCGC00385382-01	288.063388	-0.6492600000000002	negative	nihnp	pluskal_nih_05P_E7_id
KGVZBKUYBZGQCZ-ISOIDIHNSA-N	KGVZBKUYBZGQCZ	COc1c(OCC2C(C)=CCC3C(C)(C)C(O)CCC23C)c(OC)c2oc(=O)ccc2c1	COc1c(OC[C@@H]2C(C)=CCC3C(C)(C)[C@H](O)CC[C@@]32C)c(OC)c2oc(=O)ccc2c1	NCGC00385383-01	NCGC00385383-01	442.235539	4.042840000000004	positive	nihnp	pluskal_nih_05P_E7_id
RTCISXKUWWQSRF-VMPITWQZSA-N	RTCISXKUWWQSRF	COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(O)C2O)cc1	COc1ccc(/C=C/C(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(O)C2O)cc1	MEGxp0_000468	MEGxp0_000468;ACon1_001776;NCGC00180154-01;BRD-A38425444-001-01-4;NCGC00180154-02![6-[[1a-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;NCGC00180154-02	668.231635	-2.9827199999999943	both	nihnp	pluskal_nih_05P_E8_id
OMQADRGFMLGFJF-GDRLQRQZSA-N	OMQADRGFMLGFJF	CC1OC(OCC2OC(Oc3cc(O)c4C(=O)CC(c5cc(O)c(O)cc5)Oc4c3)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(c5cc(O)c(O)cc5)Oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	13463-28-0	13463-28-0;610283-69-7;(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one;2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one;starbld0000722;SCHEMBL750973;ACon1_001426;NCGC00180518-01;F17711;Q-100132;7-[(6-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-3',4',5-trihydroxyflavanone;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one;NCGC00180518-02	596.17412	-3.881069999999997	both	nihnp	pluskal_nih_05P_E8_id
ICLVCWSZHUZEFT-QNDFHXLGSA-N	ICLVCWSZHUZEFT	O=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12	Apigenin-4'-glucoside	Apigenin-4'-glucoside;20486-34-4;Apigenin 4'-O-glucoside;Apigenin 4'-glucoside;Apigenin 4 inverted exclamation marka-O-|A-D-glucopyranoside;Apigenin-4'-O-glucoside;5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;4'-O-beta-D-Glucosylapigenin;Apigenin 4'-beta-D-glucoside;Apigenin 4'-O-beta-glucoside;CHEMBL563492;MEGxp0_001381;SCHEMBL3674415;ACon1_001332;Apigenin 4'-beta-glucopyranoside;Apigenin 4'-O-beta-D-glucoside;DTXSID80174455;Flavone, 4',5,7-trihydroxy-, 4'-beta-D-glucopyranoside;CHEBI:176093;4'-O-beta-D-Glucopyranosylapigenin;Apigenin 4'-O-beta-glucopyranoside;HY-N10669;Apigenin 4'-O-beta-D-glucopyranoside;NCGC00180619-01;CS-0634292;4',5,7-Trihydroxyflavone 4'-beta-D-glucoside;BRD-K13671134-001-01-5;4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-5,7-dihydroxy-;5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one;NCGC00180619-02!5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;NCGC00180619-02	432.105647	-1.2458800000000003	both	nihnp	pluskal_nih_05P_E8_id
BXUGQFINZUXAKN-YOBNSDJQSA-N	BXUGQFINZUXAKN	COc1cc(=O)oc(C=CC=CC=CC=CC2(C)OC(C)C(C)(O)C2O)c1C	COc1cc(=O)oc(/C=C/C=C/C=C/C=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1C	NCGC00381191-01!6-[(1E,3E,5E,7E)-8-[(2R,3S,4S,5S)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]octa-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one	NCGC00381191-01!6-[(1E,3E,5E,7E)-8-[(2R,3S,4S,5S)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]octa-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one;NCGC00381191-01	388.188589	3.255980000000002	positive	nihnp	pluskal_nih_05P_E8_id
ORZQTUZEWSLMLB-UHFFFAOYSA-N	ORZQTUZEWSLMLB	O=C(O)CCCCCCCCC(=O)OCC(O)CO	O=C(O)CCCCCCCCC(=O)OCC(O)CO	SCHEMBL15089	SCHEMBL15089;10-(2,3-dihydroxypropoxy)-10-oxodecanoic acid;NCGC00381192-01	276.157288	1.0881999999999998	missing	nihnp	pluskal_nih_05P_E8_id
PAJLATPQDCJPHT-UHFFFAOYSA-N	PAJLATPQDCJPHT	CCCCCC(O)C1CC(CO)OC1=O	CCCCCC(O)C1CC(CO)OC1=O	NCGC00381194-01!3-(1-hydroxyhexyl)-5-(hydroxymethyl)oxolan-2-one	NCGC00381194-01!3-(1-hydroxyhexyl)-5-(hydroxymethyl)oxolan-2-one;NCGC00381194-01	216.136159	0.8515999999999999	negative	nihnp	pluskal_nih_05P_E8_id
IZBWUVKNXOGJSA-MNOLRWOYSA-N	IZBWUVKNXOGJSA	COC(C=CCCC=CC(=O)O)C(O)C(C)C(O)C(C)=CC(C)C(=O)CCCC(CC(N)=O)CC(=O)O	COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O	CHEBI:181982	CHEBI:181982;(2E,6E,12E)-19-(2-Amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid;NCGC00381195-01!(2E,6E,12E)-19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid;NCGC00381195-01	525.293782	2.624600000000001	both	nihnp	pluskal_nih_05P_E8_id
XPDBYTRMUWQPTF-UHFFFAOYSA-N	XPDBYTRMUWQPTF	CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1	CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1	SCHEMBL21808143	SCHEMBL21808143;[1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate;MEGxp0_000411;ACon1_000890;CHEBI:182780;NCGC00169259-01;BRD-A13189722-001-01-8;133361-21-4;NCGC00169259-02	366.240624	3.4841700000000024	both	nihnp	pluskal_nih_05P_E9_id
RLGRBYHBNWLGER-RMKNXTFCSA-N	RLGRBYHBNWLGER	COc1c(O)ccc(C=CC(=O)OC2C(CO)OC(OCCc3cc(OC)c(O)cc3)C(O)C2OC2OC(C)C(O)C(O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)OC2C(CO)OC(OCCc3cc(OC)c(O)cc3)C(O)C2OC2OC(C)C(O)C(O)C2O)c1	MEGxp0_000746	MEGxp0_000746;ACon1_001528;NCGC00180412-01;2-(4-Hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]hexopyranoside #;Cinnamic acid, 4-hydroxy-3-methoxy-, (5-hydroxy-2-hydroxymethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-(6-methyl-3,4,5-trihydroxytetrahydropyran-2-yloxy)tetrahydropyran-3-yl) ester;NCGC00180412-02![5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;NCGC00180412-02	652.236721	-2.3689599999999933	both	nihnp	pluskal_nih_05P_E9_id
ZGNRVILZVRTZON-UHFFFAOYSA-N	ZGNRVILZVRTZON	CC(C)CCCCCCCCCCC(=O)OCC(O)CO	CC(C)CCCCCCCCCCC(=O)OCC(O)CO	2,3-dihydroxypropyl 12-methyltridecanoate	2,3-dihydroxypropyl 12-methyltridecanoate;CHEBI:183699;NCGC00381197-01!2,3-dihydroxypropyl 12-methyltridecanoate;NCGC00381197-01	302.24571	3.439800000000002	missing	nihnp	pluskal_nih_05P_E9_id
QEOAMNGZTSERJN-IJYBVRAASA-N	QEOAMNGZTSERJN	CC(=CC(=O)O)C=C(C)CC(C)C(=O)O	CC(=C\C(=O)O)/C=C(\C)CC(C)C(=O)O	DTXSID001335888	DTXSID001335888;(2E,4E)-3,5,7-TRIMETHYLOCTA-2,4-DIENEDIOIC ACID;NCGC00381201-01	212.104859	2.0744	negative	nihnp	pluskal_nih_05P_E9_id
IGEZKJDTCCZVOD-UHFFFAOYSA-N	IGEZKJDTCCZVOD	CC(O)CCCCCCCCCCCC(O)CC(=O)O	CC(O)CCCCCCCCCCCC(O)CC(=O)O	NCGC00381202-01!3,15-dihydroxyhexadecanoic acid	NCGC00381202-01!3,15-dihydroxyhexadecanoic acid;NCGC00381202-01	288.23006	3.493900000000002	negative	nihnp	pluskal_nih_05P_E9_id
LKYNAQSYQLFTCM-KGCOOEROSA-N	LKYNAQSYQLFTCM	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C	CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	NCGC00385384-01	NCGC00385384-01;NCGC00385384-01![(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,9R,13R,14S,16R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate	562.350569	3.515100000000002	both	nihnp	pluskal_nih_05P_E9_id
PACBGANPVNHGNP-RUDMXATFSA-N	PACBGANPVNHGNP	COc1c(C(=O)C=Cc2ccc(O)cc2)ccc(O)c1	COc1c(C(=O)/C=C/c2ccc(O)cc2)ccc(O)c1	3-Deoxysappanchalcone	3-Deoxysappanchalcone;2'-O-Methylisoliquiritigenin;112408-67-0;4,4'-dihydroxy-2'-methoxychalcone;2'-Methoxyisoliquiritigenin;51828-10-5;Isoliquiritigenin 2'-methy ether;CHEBI:519567;LHE9JFQ1U8;CHEMBL253777;(2E)-1-(4-Hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one;(2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;2-Propen-1-one, 1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-;3'-Deoxy-Sappanchalcone;UNII-LHE9JFQ1U8;2'--ethylisoliquiritigein;2'-Methoxy Liquiritigenin;3''''-Deoxy-Sappanchalcone;SCHEMBL799750;2''''-Methoxy Liquiritigenin;2''''-Methoxyisoliquiritigenin;2''''-O-Methylisoliquiritigenin;HY-N1745;BDBM50492024;LMPK12120098;4,4'-dihydroxy-2'-methoxy chalcone;4,4'-dihydroxy-2'-methoxychal-cone;AKOS032948837;MS-23824;CS-0017421;E80640;Q27225760;3-(4-Hydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-2-propen-1-one;(E)-1-(4-hydroxy-2-methoxy-phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;NCGC00385402-01	270.089209	1.5058499999999997	both	nihnp	pluskal_nih_05P_E9_id
WEPBGSIAWZTEJR-UHFFFAOYSA-N	WEPBGSIAWZTEJR	COc1c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c2c1=O	COc1c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c2c1=O	3-O-Methylquercetin	3-O-Methylquercetin;1486-70-0;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one;Quercetin 3-methyl ether;3',4',5,7-Tetrahydroxy-3-methoxyflavone;3-O-Methyl Quercetin;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one;Quercetin-3-O-methyl ether;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-;NSC-154016;3-Methoxy-5,7,3',4'-tetrahydroxyflavone;CHEMBL163316;CHEBI:16860;Flavone, 3',4',5,7-tetrahydroxy-3-methoxy-;7J92C373RH;3-methoxyluteolin;3-Methylquercetol;1195659-35-8;Quercetin 3-O-methyl ether;NSC 154016;Quercetin-3-methyl ether;3-Methoxy-3',4',5,7-tetrahydroxyflavone;5,7,3',4'-Tetrahydroxy-3-methoxyflavone;Oprea1_264124;MLS000877018;SCHEMBL380558;UNII-7J92C373RH;METHYLQUERCETIN, 3-O-;3-O-MQ;MEGxp0_000771;ACon1_000818;cid_5280681;DTXSID20164032;GLXC-16648;HMS2271J03;HY-N1860;TNP00037;QUERCETIN 3-MONOMETHYL ETHER;BDBM50240896;LMPK12112729;NSC154016;AKOS015999072;3,4,5,7-Tetrahydroxy-3-methoxyflavone;3-O-Methylquercetin, >=97% (HPLC);NCGC00017391-01;NCGC00017391-02;NCGC00017391-03;NCGC00142365-01;Flavone,4',5,7-tetrahydroxy-3-methoxy-;MS-24652;SMR000440662;CS-0017729;FT-0672191;3'',4'',5,7-tetrahydroxy-3-methoxyflavone;3',4',5',7'-Tetrahydroxy-3-methoxyflavone;C04443;E87133;A884341;Q23068616;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-chromen-4-one;4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-1-benzopyran-4-one);NCGC00017391-04	316.058303	0.0703999999999999	both	nihnp	pluskal_nih_05P_E10_id
CTJPDNXMUMTMJX-UHFFFAOYSA-N	CTJPDNXMUMTMJX	Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C	Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C	3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde	3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde;MEGxm0_000176;ACon0_000593;ACon1_001108;CHEBI:181658;NCGC00169669-01;BRD-K48830545-001-01-9;NCGC00169669-03	302.115424	0.6596599999999999	negative	nihnp	pluskal_nih_05P_E10_id
SUYLTDFWHNXGDX-UHFFFAOYSA-N	SUYLTDFWHNXGDX	O=C(O)C(Cc1cc(O)c(O)cc1)OC(=O)C1C(C(=O)OC(Cc2cc(O)c(O)cc2)C(=O)O)C(c2cc(O)c(O)cc2)C1c1cc(O)c(O)cc1	O=C(O)C(Cc1cc(O)c(O)cc1)OC(=O)C1C(C(=O)OC(Cc2cc(O)c(O)cc2)C(=O)O)C(c2cc(O)c(O)cc2)C1c1cc(O)c(O)cc1	Sagerinic acid	Sagerinic acid;(+)-Sagerinic acid;SCHEMBL10005699;ACon1_001355;NCGC00180593-01;NCGC00180593-02!2-[2-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid;NCGC00180593-02	720.169035	-0.9951199999999988	both	nihnp	pluskal_nih_05P_E10_id
JZCRGJSEBZCNAR-UHFFFAOYSA-N	JZCRGJSEBZCNAR	CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1	CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1	Bonactin	Bonactin;2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic Acid;CHEMBL517367;MEGxm0_000217;ACon0_000647;ACon1_000148;CHEBI:182903;NCGC00180835-01;NCGC00180835-03	400.246103	2.9212000000000007	positive	nihnp	pluskal_nih_05P_E10_id
UZTIVCFCYPWFAA-UHFFFAOYSA-N	UZTIVCFCYPWFAA	O=C(O)CCCCCCCc1ccccc1OC(=O)CCCCCCCc1ccccc1O	O=C(O)CCCCCCCc1ccccc1OC(=O)CCCCCCCc1ccccc1O	NCGC00381204-01	NCGC00381204-01	454.271924	5.814360000000008	missing	nihnp	pluskal_nih_05P_E10_id
BEHIONSZUBFJLA-JKIGBVBOSA-N	BEHIONSZUBFJLA	O=C(C=Cc1ccc(O)cc1)OC1C(O)C(CO)OC(Oc2cc(O)c3C(=O)CC(c4ccc(O)cc4)Oc3c2)C1O	O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3C(=O)CC(c4ccc(O)cc4)Oc3c2)O[C@H](CO)[C@H]1O	7-[3-O-(4-Hydroxycinnamoyl)-beta-D-glucopyranosyloxy]-4',5-dihydroxyflavanone	7-[3-O-(4-Hydroxycinnamoyl)-beta-D-glucopyranosyloxy]-4',5-dihydroxyflavanone;84813-73-0;[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00385356-01![(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00385356-01	580.158076	-0.5232800000000005	negative	nihnp	pluskal_nih_05P_E10_id
RQLWDYSEFWBFBP-HFSMFUKASA-N	RQLWDYSEFWBFBP	O=c1cc(-c2cc(O)c(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)c(O)cc(O)c12	O=c1cc(-c2cc(O)c(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12	2''-O-beta-D-Xylopyranosylorientin	2''-O-beta-D-Xylopyranosylorientin;NCGC00385375-01!8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;NCGC00385375-01	580.14282	-3.5522999999999985	positive	nihnp	pluskal_nih_05P_E10_id
IJJFWUJRFABXCN-QVNVHUMTSA-N	IJJFWUJRFABXCN	CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385393-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenylchromen-4-one	NCGC00385393-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenylchromen-4-one;NCGC00385393-01	562.168641	-1.6372700000000002	both	nihnp	pluskal_nih_05P_E10_id
UBQYURCVBFRUQT-UHFFFAOYSA-N	UBQYURCVBFRUQT	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	deferoxamine	"deferoxamine;Desferrioxamine B;70-51-9;DESFERRIOXAMINE;Deferoxamine B;Deferrioxamine B;Deferrioxamine;Deferoxamin;Deferoxaminum;Desferin;DFOM;Desferan;Desferex;Desferral;Desferrin;N-Benzoylferrioxamine B;Desferal;DF B;DFOA;Deferoxamide B;NSC-527604;Deferoxamina;Ferrioxamine B, N-benzoyl-;Desferoxamine b;N1-(5-Aminopentyl)-N1-hydroxy-N4-(5-(N-hydroxy-4-((5-(N-hydroxyacetamido)pentyl)amino)-4-oxobutanamido)pentyl)succinamide;Dfo-b;J06Y7MXW4D;CHEBI:4356;Butanediamide, N'-(5-((4-((5-(acetylhydroxyamino)pentyl)amino)-1,4-dioxobutyl)hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxy-;N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;Ba-33112;NSC527604;3,9,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-;30-Amino-3,14,25-trihydroxy-3,9,14,20,25-pentaazatriacontane-2,10,13,21,24-pentaone;Deferoxamine (USAN);Desferal mesylate;DEFEROXAMINE [USAN];N-(5-(3-((5-Aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)propionohydroxamic acid;N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propanamido)pentyl]butanediamide;Propionohydroxamic acid, N-(5-(3-((5-aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)-;""Deferoxamine B; Deferriferrioxamine B; Deferrioxamine"";Desferriferrioxamin B;MLS002702118;Deferoxamine [USAN:INN];Deferoxaminum [INN-Latin];Deferoxamina [INN-Spanish];Butanediamide, N'-[5-[[4-[[5-(acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxy-;Ba 29837;NSC268993;NSC644468;HSDB 3311;SMR000058548;EINECS 200-738-5;Ba 33112;UNII-J06Y7MXW4D;BRN 2514118;Cordaneurin;Desferrioxamin;Perineurin;Desferioxamine B;desferrioxamine-B;N'-{5-[acetyl(hydroxy)amino]pentyl}-N-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N-hydroxybutanediamide;N-[5-(3-[(5-Aminopentyl)hydroxycarbamoyl]propionamido)pentyl]-3-([5-(N-hydroxyacetamido)pentyl]carbamoyl)propionohydroxamic acid;N-[5-{3-[(5-Aminopentyl)hydroxycarbamoyl]propionamido}pentyl]-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propionohydroxamic acid;Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[[5-(N-hydroxyacetamido)pentyl]carbamoyl]-;deferoxamine-mesylate;Desferal (Salt/Mix);Spectrum_000892;Prestwick0_000725;Prestwick1_000725;Prestwick2_000725;Prestwick3_000725;Spectrum2_001155;Spectrum3_000376;Spectrum4_000311;Spectrum5_000827;DEFEROXAMINE [MI];DEFEROXAMINE [INN];CHEMBL556;DEFEROXAMINE [HSDB];EC 200-738-5;DEFEROXAMINE [VANDF];SCHEMBL34571;BSPBio_000650;BSPBio_002131;KBioGR_000922;KBioGR_002429;KBioSS_001372;KBioSS_002435;1-Amino-6,17-dihydroxy-7,10,18,21-tetraoxo-27-(N-acetyl hydroxylamino)-6,11,17,22-tetraazaheptaeicosane;cid_62881;N'-(5-((4-((5-(Acetylhydroxamino)pentyl)amino)-1,4-dioxobutyl) hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxybutanediamide;DEFEROXAMINE [WHO-DD];DivK1c_000082;Ba 29837 (Salt/Mix);SPBio_001109;SPBio_002589;BPBio1_000716;CGH-749B;ICL-749B;DTXSID7022887;BDBM47715;KBio1_000082;KBio2_001372;KBio2_002429;KBio2_003940;KBio2_004997;KBio2_006508;KBio2_007565;KBio3_001351;KBio3_002908;cMAP_000047;NINDS_000082;HMS3604E17;BCP16524;HY-B1625;LMFA08020169;WLN: Z5NQV/2VM5NQV/ 21;DEFEROXAMINE, Deferoxamine Mesylate;AKOS016004824;DB00746;IDI1_000082;SMP2_000121;NCGC00178802-01;NCGC00178802-02;NCGC00178802-03;MS-30181;NCI60_002181;SMR001550278;SBI-0051332.P003;AB00053447;CS-0013559;C06940;D03670;F11488;AB00053447_14;EN300-19748908;Q419618;Q-200933;BRD-K09821361-066-05-0;BRD-K09821361-066-06-8;BRD-K09821361-066-08-4;BRD-K09821361-066-13-4;BRD-K09821361-066-15-9;BRD-K09821361-066-16-7;3,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-;30-Amino-3,25-trihydroxy-3,9,14,20,25-pentaazatriacontane-2,10,13,21,24-pentaone;Butanediamide,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxy-;""N''''-(5-azanylpentyl)-N-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]-N''''-oxidanyl-butanediamide;methanesulfonic acid"";N'-[5-(acetyl-hydroxy-amino)pentyl]-N-[5-[3-(5-aminopentyl-hydroxy-carbamoyl)propanoylamino]pentyl]-N-hydroxy-butane diamide;N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide;""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-1,4-dioxobutyl]-hydroxyamino]pentyl]-N''''-(5-aminopentyl)-N''''-hydroxybutanediamide;methanesulfonic acid"";""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-keto-butanoyl]-hydroxy-amino]pentyl]-N''-(5-aminopentyl)-N''-hydroxy-succinamide;mesylic acid"";""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N''''-(5-aminopentyl)-N''''-hydroxybutanediamide;methanesulfonic acid"";N~1~-(5-(Acetyl(hydroxy)amino)pentyl)-N~4~-(5-((4-((5-aminopentyl)(hydroxy)amino)-4-oxobutanoyl)amino)pentyl)-N~4~-hydroxysuccinamide;Propionohydroxamic acid, N-[5-(3-[(5-aminopentyl)hydroxycarbamoyl]propionamido)phentyl]-3-([5-(N-hydroxyacetamido)pentyl]carbamoyl)-;Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[(5-N-hydroxyacetamido)pentyl]carbamoyl]-;NCGC00178802-07"	560.353362	0.9221000000000046	both	nihnp	pluskal_nih_05P_E11_id
AQBZCCQCDWNNJQ-AUSIDOKSSA-N	AQBZCCQCDWNNJQ	COc1c(OC)cc2c(c1)OCC1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)C21O	COc1c(OC)cc2c(c1)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@@]21O	Tephrosin	"Tephrosin;76-80-2;hydroxydeguelin;deguelinol I;(-)-TEPHROSIN;CHEBI:9442;9C081V83CC;(1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one;3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR,13aR)-;""Deguelinol I;Hydroxydeguelin"";UNII-9C081V83CC;CCRIS 7115;(?)-Tephrosin;TEPHROSIN [MI];SCHEMBL766277;CHEMBL241806;MEGxp0_001258;DTXSID20878627;HY-N1166;BDBM50505206;LMPK12060047;Tephrosin, >=95% (LC/MS-ELSD);MS-27072;CS-0016457;Q7701343;(7aR,13aR)-13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-3H-bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one;(7aR,13aR)-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one;3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR-cis)-;NCGC00347726-02"	410.136553	0.6357199999999998	positive	nihnp	pluskal_nih_05P_E11_id
LYUZYPKZQDYMEE-WDZFZDKYSA-N	LYUZYPKZQDYMEE	CC=C(C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(C)=O	C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(C)=O	C21H22O7	C21H22O7;MLS000548148;CHEMBL1494966;SCHEMBL14523890;HMS2347F16;SMR000113930;9-(acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl 2-methyl-2-butenoate;NCGC00385366-01	386.136553	3.4005500000000017	positive	nihnp	pluskal_nih_05P_E11_id
NDSUKTASTPEKBX-LXXMDOISSA-N	NDSUKTASTPEKBX	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	178468-00-3	"178468-00-3;Vitexin -4''-O-glucoside;Vitexin 4''-O-glucoside;Vitexin-4''-o-glucoside;8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;Vitexin glucoside;Vitexin 4-O-glucoside;4''-O-Glucosylvitexin;Vitexin 4 -O-glucoside;CHEMBL4869978;DTXSID90718309;Vitexin 4??-?-D-Glucopyranosyl;CHEBI:176365;HY-N5073;MS-30561;CS-0032294;""Vitexin 4""""-O-glucoside, analytical standard"";(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-4-O-beta-D-glucopyranosyl-D-glucitol;8-(4-O--D-Glucopyranosyl--D-glucopyranosyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;NCGC00385370-01"	594.15847	-3.4345900000000005	both	nihnp	pluskal_nih_05P_E11_id
YNMFDPCLPIMRFD-PEXUZNNCSA-N	YNMFDPCLPIMRFD	O=c1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	142905-18-8	142905-18-8;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;3',4',5,7-Tetrahydroxy-3-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]flavone;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-;CHEBI:139468;DTXSID801108980;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one;NCGC00385381-01	596.137735	-4.296199999999995	negative	nihnp	pluskal_nih_05P_E11_id
OMIHCBSQSYMFDP-UHFFFAOYSA-N	OMIHCBSQSYMFDP	COC(=O)CC(O)(CC(=O)O)C(=O)OC	COC(=O)CC(O)(CC(=O)O)C(=O)OC	dimethyl citrate	dimethyl citrate;53798-97-3;Dimethyl Citric acid;(R)-3-Hydroxy-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid;3-hydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid;NSC75822;SCHEMBL23330;CHEMBL464780;DTXSID101229602;HY-N9542;NSC-75822;DS-014248;CS-0200290;1,2-Dimethyl 2-hydroxy-1,2,3-propanetricarboxylate;2-Hydroxypropane-1,2,3-tricarboxylic acid, dimethyl ester;3-Hydroxy-5-methoxy-3-methoxycarbonyl-5-oxo-pentanoic acid;2-Hydroxypropane-1,2,3-tricarboxylic acid 2,3-dimethyl ester;NCGC00385399-01!3-hydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid;NCGC00385399-01	220.058303	-1.0716999999999994	negative	nihnp	pluskal_nih_05P_E11_id
UWQYBLOHTQWSQD-UHFFFAOYSA-N	UWQYBLOHTQWSQD	CC(C)=CCc1c(-c2c(O)cc(O)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O	CC(C)=CCc1c(-c2c(O)cc(O)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O	Mulberrin	Mulberrin;62949-79-5;Kuwanon C;Norartocarpin;Kuwanonc;2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one;CHEMBL518543;Kuwanon CKuwanon C;Kuwanon C, 4;KUWANON-C;Mulberrin (Kuwanon C);MEGxp0_001037;SCHEMBL3680736;ACon0_000342;ACon1_001122;DTXSID20212148;HY-N3513;BDBM50242015;LMPK12110895;AKOS032948822;2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-8-((Z)-3-methyl-but-2-enyl)-3-(3-methyl-but-2-enyl)-1-benzopyran-4-one;2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-((Z)-3-methyl-but-2-enyl)-3-(3-methyl-but-2-enyl)-1-benzopyran-4-one;AC-34767;AS-83124;CS-0023685;FT-0775770;A917541;BRD-K55131635-001-01-3;2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one;2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one;2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI;NCGC00169656-02	422.172939	3.4321900000000034	both	nihnp	pluskal_nih_05P_E12_id
LCAZOMIGFDQMNC-KRJOACHSSA-N	LCAZOMIGFDQMNC	CC(C)c1c(O)c(O)c2c(c1)C(O)C1OC(=O)C23CCCC(C)(C)C13	CC(C)c1c(O)c(O)c2c(c1)C(O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)C13	MEGxp0_000807	MEGxp0_000807;ACon0_000455;ACon1_002161;NCGC00179770-01;NCGC00179770-02!;NCGC00179770-02	346.178024	2.16875	missing	nihnp	pluskal_nih_05P_E12_id
RIXHOIPNPVCEHZ-WIYOTWCASA-N	RIXHOIPNPVCEHZ	CC1OC(Oc2ccc(-c3coc4c(ccc(OC5OC(C)C(O)C(O)C5O)c4)c3=O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2ccc(-c3coc4c(ccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c4)c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O	MEGxm0_000126	MEGxm0_000126;CHEMBL4080642;ACon1_002159;NCGC00179772-01;BRD-K77836884-001-01-9;7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one;NCGC00179772-02	546.173726	-0.9607700000000006	both	nihnp	pluskal_nih_05P_E12_id
HLWFQXZBFQLASS-RUDMXATFSA-N	HLWFQXZBFQLASS	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C1O	CHEBI:189505	CHEBI:189505;[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl 6-o-(6-deoxyhexopyranosyl)-4-o-[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]hexopyranoside;NCGC00381212-01![6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00381212-01	756.190164	-2.454919999999999	both	nihnp	pluskal_nih_05P_E12_id
SMVZSPTUXANNGQ-OHRRTPEXSA-N	SMVZSPTUXANNGQ	O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2(CO)OC(CO)C(OC(=O)C=Cc3ccc(O)cc3)C2O)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O	Myricadenin A	Myricadenin A;[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;1-O-[4-O-(p-Hydroxycinnamoyl)-beta-D-fructofuranosyl]-2-O,6-O-bis(p-hydroxycinnamoyl)-alpha-D-glucopyranose;1612239-23-2;CHEBI:190938;DTXSID201347067;NCGC00381213-01	780.22655	-1.0372599999999994	both	nihnp	pluskal_nih_05P_E12_id
KFIGYZLWIRFEEQ-WJDMQLPWSA-N	KFIGYZLWIRFEEQ	CC(=O)C=CC=CCCCCCC(=O)O	CC(=O)/C=C/C=C/CCCCCC(=O)O	NCGC00381218-01	NCGC00381218-01	210.125594	2.7229	missing	nihnp	pluskal_nih_05P_E12_id
UTECWQIXBMWRRR-UHFFFAOYSA-N	UTECWQIXBMWRRR	O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	NCGC00385380-01!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one	NCGC00385380-01!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;NCGC00385380-01	626.1483	-4.935299999999991	both	nihnp	pluskal_nih_05P_E12_id
UBRZGVYLLREKGR-QVNUUSNGSA-N	UBRZGVYLLREKGR	CCCCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	CCCCC(C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385392-01	NCGC00385392-01	410.215197	-1.7665999999999975	missing	nihnp	pluskal_nih_05P_E12_id
PLAPMLGJVGLZOV-RKNSFIPESA-N	PLAPMLGJVGLZOV	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	MEGxp0_000462	MEGxp0_000462;ACon1_000590;CHEBI:139456;DTXSID201137575;NCGC00168934-01;BRD-A01439145-001-01-0;2-(3,4-Dihydroxyphenyl)-8-galactopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one;1246091-00-8;2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-8-[(3R,4R,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]CHROMEN-4-ONE;NCGC00168934-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;NCGC00168934-02	448.100561	-2.0156000000000005	both	nihnp	pluskal_nih_05P_G2_id
FPMPOFBEYSSYDQ-AUVZEZIHSA-N	FPMPOFBEYSSYDQ	CC(C)CNC(=O)C=CC=CCCCCCCC=Cc1cc2c(cc1)OCO2	CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1cc2c(cc1)OCO2	guineensine	guineensine;Guineesine;55038-30-7;Pipyahyine;(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide;(E,E,E)-Guineensine;7DK8DMU9JX;2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,12E)-;2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E,E)-;UNII-7DK8DMU9JX;MLS002473215;CHEMBL404184;SCHEMBL11309623;CHEBI:181825;DTXSID801336042;HMS2268L12;BDBM50479142;(2E,4E,12E)-13-(benzo[d][1,3]dioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide;NCGC00247500-01;SMR001397303;(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-isobutyl-trideca-2,4,12-trienamide;153012-58-9;NCGC00247500-02!(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide;NCGC00247500-02	383.246044	4.674170000000005	positive	nihnp	pluskal_nih_05P_G2_id
OXMSLZKWSBMQES-UHFFFAOYSA-N	OXMSLZKWSBMQES	CCCCCCCCCCCc1c(C(=O)OC(CCC)CCCCCCCc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)cc(O)cc1O	CCCCCCCCCCCc1c(C(=O)OC(CCC)CCCCCCCc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)cc(O)cc1O	11-(3,5-disulfooxyphenyl)undecan-4-yl 3,5-dihydroxy-2-undecylbenzoate	11-(3,5-disulfooxyphenyl)undecan-4-yl 3,5-dihydroxy-2-undecylbenzoate;NCGC00381228-01	730.305669	6.429330000000008	negative	nihnp	pluskal_nih_05P_G2_id
BTCICADMSGBCKA-UHFFFAOYSA-N	BTCICADMSGBCKA	COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1	COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1	4',4'''Di-O-Methylisochamaejasmin	4',4'''Di-O-Methylisochamaejasmin;3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;NCGC00384830-02	570.152597	1.17348	both	nihnp	pluskal_nih_05P_G2_id
KLKLIUIRQAMTAJ-UHFFFAOYSA-N	KLKLIUIRQAMTAJ	O=C(c1c(O)cc(O)cc1O)C(c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1	O=C(c1c(O)cc(O)cc1O)C(c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1	Chamaechromone	Chamaechromone;93413-00-4;3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one;MS-29984;HY-133721;CS-0129965;3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxy-4H-chromen-4-one;NCGC00385136-01	542.121297	1.5465599999999993	both	nihnp	pluskal_nih_05P_G2_id
IXDHJNNHLVGCLC-MXXRNXGISA-N	IXDHJNNHLVGCLC	CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O	Gallomyricitrin	Gallomyricitrin;56939-52-7;[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate;Desmanthin-1;2'-O-Galloylmyricitrin;SCHEMBL2963374;CHEMBL2152656;Myricetin3-O-(2''-O-galloyl)-rhamnoside;NCGC00385142-01![(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate;NCGC00385142-01	616.106435	-2.949150000000001	both	nihnp	pluskal_nih_05P_G2_id
FCWYNTDTQPCVPG-WTMJVXIESA-N	FCWYNTDTQPCVPG	C=C1CCC2C(C)(C)C(O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2	C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1cc2c(cc1)ccc(=O)o2	Farnesiferol A	Farnesiferol A;8YC9944MPJ;511-33-1;Mogoltadin;ISOBADRAKEMIN;UNII-8YC9944MPJ;CHEMBL1078138;SCHEMBL12362728;DTXSID00199105;Farnesiferol A, >=85% (NMR);Q27271205;2H-1-BENZOPYRAN-2-ONE, 7-(((1S,4AS,6R,8AR)-DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-;2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,4A.ALPHA.,6.BETA.,8A.BETA.))-;COUMARIN, 7-((1,2,3,4,4A.BETA.,5,6,7,8,8A-DECAHYDRO-6.ALPHA.-HYDROXY-5,5,8A.ALPHA.-TRIMETHYL-2-METHYLENE-1-NAPHTHYL)METHOXY)-;NCGC00385155-01!7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one;NCGC00385155-01	382.214409	4.950460000000005	missing	nihnp	pluskal_nih_05P_G2_id
QWRYPHZJTWQLFX-UHFFFAOYSA-N	QWRYPHZJTWQLFX	O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O	O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O	2,3',4,6-Tetrahydroxybenzophenone	2,3',4,6-Tetrahydroxybenzophenone;26271-33-0;(3-hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone;(3-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;2,4,6,3'-Tetrahydroxybenzophenone;CHEBI:15718;C06355;CHEMBL445711;SCHEMBL2315545;DTXSID50331553;BBA27133;2,4,5',6-Tetrahydroxybenzophenone;AKOS015999023;BS-49675;CS-0017313;E76138;Q27098205;Methanone, (3-hydroxyphenyl)(2,4,6-trihydroxyphenyl)-;NCGC00385363-01	246.052823	-0.21906	negative	nihnp	pluskal_nih_05P_G2_id
ZTLZGWDERZVHNS-UHFFFAOYSA-N	ZTLZGWDERZVHNS	COc1c(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)cc2oc(=O)c(Oc3cc4c(cc3)ccc(=O)o4)cc2c1	COc1c(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)cc2oc(=O)c(Oc3cc4c(cc3)ccc(=O)o4)cc2c1	Rutarensin	Rutarensin;119179-04-3;3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid;SMR000156225;MLS000574846;MLS000876756;MEGxp0_000835;CHEMBL1419686;ACon0_001070;ACon1_002009;CHEBI:114502;DTXSID201347843;HMS2270I21;NCGC00179919-01;BRD-A60657908-001-01-2;Q27195905;3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[[6-methoxy-2-oxo-3-[(2-oxo-1-benzopyran-7-yl)oxy]-1-benzopyran-7-yl]oxy]-2-oxanyl]methoxy]pentanoic acid;NCGC00179919-03	658.153385	0.1390000000000011	both	nihnp	pluskal_nih_05P_G3_id
MIRFNZKXFFLSRY-UHFFFAOYSA-N	MIRFNZKXFFLSRY	O=c1cc(-c2c(O)c(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2c(O)c(O)c(O)cc2)oc2cc(O)cc(O)c12	SCHEMBL1524141	SCHEMBL1524141;2',3',4',5,7-pentahydroxyflavone;5,7-DIHYDROXY-2-(2,3,4-TRIHYDROXYPHENYL)CHROMEN-4-ONE;NCGC00381232-01	302.042653	-0.2326000000000002	missing	nihnp	pluskal_nih_05P_G3_id
JGDLCWFCXJLERP-ZSTRHOSHSA-N	JGDLCWFCXJLERP	COc1cc(O)c2c(=O)c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)C(O)C3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1	MEGxp0_001433	MEGxp0_001433;3-[4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one;NCGC00381235-01	754.232029	-3.9960899999999855	positive	nihnp	pluskal_nih_05P_G3_id
ZVMMEKFQYNWINU-OWCJGASRSA-N	ZVMMEKFQYNWINU	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(OC(C)=O)C5OC(C)=O)C(O)C(O)C4O)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	Isolinariinn C	Isolinariinn C;J3.550.984D;NCGC00381236-01![(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate;NCGC00381236-01	706.2109	-1.4032899999999962	both	nihnp	pluskal_nih_05P_G3_id
LDVNKZYMYPZDAI-UHFFFAOYSA-N	LDVNKZYMYPZDAI	O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12	SCHEMBL12907661	SCHEMBL12907661;Flavone base + 3O, C-Pen, C-Pen;FT-0775792;B0005-053804;Apigenin 6-C-I<<-L-arabinopyranosyl-8-C-EC-D-xylopyranoside;NCGC00384563-02	534.137341	-2.5204000000000004	both	nihnp	pluskal_nih_05P_G3_id
XVMMEYCPXZYLAI-UHFFFAOYSA-N	XVMMEYCPXZYLAI	COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1	COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1	Scutellarein 4'-methyl ether	Scutellarein 4'-methyl ether;6563-66-2;5,6,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one;5,6,7-trihydroxy-2-(4-methoxyphenyl)-4h-chromen-4-one;4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-methoxyphenyl)-;5,6,7-trihydroxy-4'-methoxyflavone;4'-O-Methylscutellarein;SCHEMBL6242511;CHEMBL3741397;DTXSID50457727;CHEBI:192562;LMPK12111162;5,6,7-Trihydroxy-4???-methoxyflavone, >=85% (LC/MS-UV);NCGC00385116-01	300.063388	0.8272099999999998	both	nihnp	pluskal_nih_05P_G3_id
ZEJXENDZTYVXDP-CSJHBIPPSA-N	ZEJXENDZTYVXDP	CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	17353-03-6	17353-03-6;Kaempferol 7-neohesperidoside;Kaempferol-7-O-neohesperidoside;7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;Kaempferol-7-neohesperidoside;7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one;Kaempferol 7-O-neohesperidoside;31921-42-3;Kaemp-7-neohesperidoside;Kaempferol-7-rhamnoglucoside;Kaempferol-7-O-rhamnoglucoside;7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one;EINECS 241-377-3;Kaem-7-Glc-2pp-Man;Kaempferol7-neohesperidoside;DTXSID70938402;MFCD06799437;Kaempferol 7-O-neohesperidoside, >=95.0% (HPLC);Q6345967;7-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;NCGC00385133-01	594.15847	-3.150889999999998	both	nihnp	pluskal_nih_05P_G3_id
NSFCLBVWJYYZMR-DNVFCKCGSA-N	NSFCLBVWJYYZMR	COc1c(OC)cc2c(c1)OCC1Oc3c(ccc4c3CC(C(C)(C)O)O4)C(=O)C21O	COc1c(OC)cc2c(c1)OC[C@H]1Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C(=O)[C@@]21O	12a-hydroxydalpanol	12a-hydroxydalpanol;85042-77-9;(1R,6R,13R)-13-hydroxy-6-(2-hydroxypropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;DH-2,6-OH-rotenone;1',2'-Dihydro-2',6-dihydroxyrotenone;NSC646924;12Abeta-Hydroxydalpanol;CHEMBL515078;DTXSID801005413;NSC-646924;NCI60_016219;NCGC00385138-01!;(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-6a-hydroxy-2-(1-hydroxy-1-methylethyl)-8,9-dimethoxy-, (2R-(2alpha,6aalpha,12aalpha))-;6a-Hydroxy-2-(2-hydroxypropan-2-yl)-8,9-dimethoxy-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one;NCGC00385138-01	428.147118	-0.474079999999999	positive	nihnp	pluskal_nih_05P_G3_id
CWVRJTMFETXNAD-JUHZACGLSA-N	CWVRJTMFETXNAD	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	CHLOROGENIC ACID	CHLOROGENIC ACID;327-97-9;3-O-Caffeoylquinic acid;Chlorogenate;Heriguard;3-(3,4-Dihydroxycinnamoyl)quinic acid;3-Caffeoylquinic acid;Hlorogenic acid;CP chlorogenic acid;Caffeoyl quinic acid;Chlorogenicacid;NSC-407296;5-CQA;(+)-Chlorogenic acid;Chlorogenic acid [MI];5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid;trans-Chlorogenic acid;Caffetannic acid;trans-Caffeic acid 5-o-D-quinate;Chlorogenic acid [WHO-DD];NSC 70861;NSC-70861;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;NSC 407296;trans-5-O-Caffeoylquinic acid;318ADP12RI;CHEMBL284616;CHEBI:16112;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-;Chlorogenic acid (constituent of st. john's wort) [DSC];MFCD00003862;3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid;(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;202650-88-2;caffeoylquinic acid;1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate);3-O-caffeoyl-D-quinic acid;1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate;3-Caffeoylquinate;5-Caffeoylquinic acid;3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid;5-caffeoyl quinic acid;(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid;[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-;CCRIS 1400;EINECS 206-325-6;DTXSID3024786;3-trans-Caffeoylquinic acid;UNII-318ADP12RI;Hlorogenate;Helianthic acid;Igasuric acid;NSC70861;Chlorogenic-acid;NSC407296;Caffeylquinic acid;3-(3,4-Dihydroxycinnamoyl)quinate;CAS-327-97-9;Prestwick_112;(E)-chlorogenic acid;Chlorogenic acid, Chiral;Chlorogenic acid (8CI);Prestwick2_000427;Prestwick3_000427;Spectrum5_000733;bmse000387;Quinic acid, 5-caffeoyl-;SCHEMBL19466;BSPBio_000414;BSPBio_003353;SPECTRUM210800;MLS002153805;BIDD:ER0453;BPBio1_000456;DTXCID604786;Quinic acid, 3-caffeoyl-, E-;ACon1_000581;CHEBI:95271;GTPL12477;CHLOROGENIC ACID [USP-RS];BDBM513080;DTXSID101318952;HMS1569E16;HMS1923C11;HMS2096E16;HMS2235F03;HMS3649E06;ACT03375;ALBB-030169;CGA;HY-N0055;Tox21_202495;BDBM50327036;CCG-38471;s2280;AKOS015955866;AC-6032;Chlorogenic acid, >=95% (titration);CS-3766;DB12029;SDCCGMLS-0066467.P001;NCGC00168941-01;NCGC00168941-02;NCGC00168941-03;NCGC00260044-01;(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid;AS-12284;SMR000857273;Chlorogenic acid 1000 microg/mL in Acetone;Chlorogenic acid 10 microg/mL in Acetonitrile;C00852;F16266;Q421964;SR-01000841185;SR-01000946600;D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43;SR-01000841185-4;SR-01000946600-1;BRD-K47114202-001-06-2;32CF6D13-8F08-485F-B79E-F8A6AC318E07;Chlorogenic acid, primary pharmaceutical reference standard;Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard;Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard;3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid;3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid;(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid;(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylicacid;(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid;(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid;(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid;CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S-(1-.ALPHA.,3-.BETA.,4-.ALPHA.,5-.ALPHA.))-;Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1S,3R,4R,5R)-;edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid;NCGC00168941-08	354.095082	-1.6254300000000002	negative	nihnp	pluskal_nih_05P_G4_id
NPDSHTNEKLQQIJ-SIGMCMEVSA-N	NPDSHTNEKLQQIJ	CCCCCC=CC=CC(O)CCCCCCCC(=O)O	CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O	Dimorphecolic acid	Dimorphecolic acid;ZCJ7V6WHP4;9-(E,E)-Hode;9-hydroxy-10,12-octadecadienoic acid;beta-DimorphecolicAcid;15514-85-9;UNII-ZCJ7V6WHP4;(10E,12E)-9-hydroxyoctadeca-10,12-dienoic acid;9-hydroxy-10E,12E-octadecadienoic acid;(+/-)-beta-Dimorphecolic acid;9-Hydroxy-10(E),12(E)-octadecadienoic acid;beta-Dimorphecolic acid, (+/-)-;(10E,12E)-9-Hydroxy-10,12-octadecadienoic acid;10,12-Octadecadienoic acid, 9-hydroxy-, (10E,12E)-;9-hydroxy-trans-10,trans-12-octadecadienoic acid;(+/-)9-HODE;115185-06-3;18104-44-4;SCHEMBL677679;()9-HODE;CHEMBL457771;MEGxp0_000214;ACon1_002422;LMFA02000152;NCGC00169863-01;(+/-)-.BETA.-DIMORPHECOLIC ACID;.BETA.-DIMORPHECOLIC ACID, (+/-)-;(10Z,12Z)-9-Hydroxy-10,12-octadecadienoic acid;BRD-A71312581-001-01-5;Q61716223;NCGC00169863-02	296.235145	4.855300000000003	missing	nihnp	pluskal_nih_05P_G4_id
GQMNGGACVSAOEC-ZZXKWVIFSA-N	GQMNGGACVSAOEC	COc1c(O)ccc(C2Oc3c(cc(C=CC(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3OC)C2CO)c1	COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3OC)C2CO)c1	CHEBI:181751	CHEBI:181751;NCGC00381240-02;1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid;1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzouran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid;NCGC00381240-01!1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid;NCGC00381240-01	546.173726	-1.1384699999999983	negative	nihnp	pluskal_nih_05P_G4_id
XREZOMRRMAKCRX-RIYZIHGNSA-N	XREZOMRRMAKCRX	CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)C=Cc2ccc(O)cc2)C1O	CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O	NCGC00381241-01![2-[6-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]phenyl]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	NCGC00381241-01![2-[6-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]phenyl]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00381241-01	844.278979	-2.7299899999999933	both	nihnp	pluskal_nih_05P_G4_id
BYESRGNJMSYROW-DNYZQHFQSA-N	BYESRGNJMSYROW	COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC1OC(CO)C(O)C(O)C1O	COc1cc(C)c2c(OC)c(C)c(=O)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00381244-01!4,7-dimethoxy-3,5-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one	NCGC00381244-01!4,7-dimethoxy-3,5-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;NCGC00381244-01	412.136947	-1.4194399999999985	both	nihnp	pluskal_nih_05P_G4_id
ZGXXNVOBEIRACL-UHFFFAOYSA-N	ZGXXNVOBEIRACL	COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1	COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1	Manassantin A	Manassantin A;88497-87-4;SCHEMBL12329677;1-(3,4-Dimethoxyphenyl)-2-[4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol;NCGC00385124-01!1-(3,4-dimethoxyphenyl)-2-[4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol;NCGC00385124-01	732.350962	3.906680000000004	positive	nihnp	pluskal_nih_05P_G4_id
TWSUSRQZTZUYSD-UHFFFAOYSA-N	TWSUSRQZTZUYSD	COC(=O)C(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)OC	COC(=O)C(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)OC	ACon1_000744	ACon1_000744;CHEBI:181981;NCGC00169400-01;methyl 4-(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2,4-dimethoxybutanoate;NCGC00169400-02!methyl 4-(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2,4-dimethoxybutanoate;NCGC00169400-03	352.115818	1.2154499999999997	missing	nihnp	pluskal_nih_05P_G5_id
VRCXJKSBSNVDFC-UHFFFAOYSA-N	VRCXJKSBSNVDFC	COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC	COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC	8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxychromen-2-one	8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxychromen-2-one;8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxy-1-benzopyran-2-one;155281-50-8;Yuehgesin;MEGxp0_000860;ACon1_000718;CHEBI:93792;DTXSID501347909;BRD-A04172077-001-01-6;Q27165499;NCGC00169426-02	292.131074	2.08435	positive	nihnp	pluskal_nih_05P_G5_id
DQBXBQIOPVLJEV-SLTMLOGKSA-N	DQBXBQIOPVLJEV	CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)CC(C)=CC(C)=CC(=O)O)C(CO)C(=O)O	CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)C(CO)C(=O)O	MEGxm0_000344	MEGxm0_000344;ACon0_000506;ACon1_002316;NCGC00169960-01;(2E,4E)-12-[(10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid;NCGC00169960-03	666.397913	5.688300000000006	both	nihnp	pluskal_nih_05P_G5_id
OVSQVDMCBVZWGM-QSOFNFLRSA-N	OVSQVDMCBVZWGM	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	Isoquercitrin	Isoquercitrin;Isoquercetin;482-35-9;Hirsutrin;Quercetin 3-glucoside;3-Glucosylquercetin;Quercetin 3-o-glucopyranoside;Isotrifoliin;Quercetin 3-D-glucoside;Quercetin 3-O-glucoside;Quercetol 3-monoglucoside;quercetin-3-O-glucoside;Glucosyl 3-quercetin;CONTIGOSIDE B;Quercetol 3-glucoside;Quercetin-3-O-glucopyranoside;Quercetin 3-monoglucoside;Quercetin 3-beta-glucoside;quercetin-3-glucoside;Quercetin 3-beta-O-glucoside;quercetin glucoside;Quercetin-3-glucose;Ronacare isoquercetin;Glucosyl-3-quercetin;Isoquercetin, (-)-;Quercetin 3.beta.-glucoside;6HN2PC637T;CHEMBL250450;CHEBI:68352;3,3',4',5,7-Pentahydroxyflavone 3-beta-glucoside;Quercetin 3-O-.beta.-D-glucopyranoside;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Quercetin 3-beta-D-glucoside;quercetin 3-O-beta-D-glucopyranoside;NSC-115918;NSC-407304;quercetin 3-O-beta-D-glucoside;2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;SMR000466391;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;3-beta-D-Glucosylquercetin;NSC 115918;BRN 0100989;hydroside;UNII-6HN2PC637T;CCRIS 9340;Isoquercitrin (6);MFCD00017746;ACACIA;3-glucoside isoquercitrin;Quercetin 3--D-glucoside;ISOQUERCITRIN [MI];ISOQUERCETIN [INCI];Quercetin 3-glucopyranoside;Quercetin 3-ss-D-glucoside;4-18-00-03493 (Beilstein Handbook Reference);MLS000759532;MLS001424096;Q 5;SCHEMBL181306;ACon1_002134;cid_5280804;cid_5378597;Quercetin 3- beta -D-glucoside;quercetin 3-O--D-glucofuranoside;BDBM153265;HMS2051B17;quercetin-3-o-beta-glucopyranoside;HY-N1445;BDBM50241354;PDSP1_001363;PDSP2_001347;s3842;AKOS015896729;CCG-100967;DB12665;NC00217;Quercetin-3-O-beta-D-galactopyranoside;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside;4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-;4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-;quercetin -3-O-beta-D-galactopyranoside;AS-35335;QUERCETIN-3-O-.BETA.-D-GLUCOSIDE;Quercetin 3-glucoside, analytical standard;QUERCETIN-3-.BETA.-GLUCOPYRANOSIDE;3-O-.BETA.-D-GLUCOPYRANOSYLQUERCETIN;CS-0016884;C05623;QUERCETIN 3-O-GLUCOPYRANOSIDE [WHO-DD];AB00639942-06;Quercetin 3-beta-D-glucoside, >=90% (HPLC);3,3',4',5,7-Pentahydroxyflavone 3-A-glucoside;A871939;3-Glucopyranosyloxy-3',4',5,7-tetrahydroxyflavone;Q-100268;Q6086296;BRD-K73991644-001-01-7;3,3'',4'',5,7-pentahydroxyflavone-3-beta-O-glucoside;Isoquercitrin, primary pharmaceutical reference standard;QUERCETIN 3-O-GLUCOSIDE (CONSTITUENT OF GINKGO) [DSC];3',4',5,7-TETRAHYDROXYFLAVONE-3-.BETA.-D-GLUCOPYRANOSIDE;2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one;2-Hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl b-D-glucopyranoside;2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one;2-(3,4-Dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one;4H-1-BENZOPYRAN-4-ONE, 2- (3,4-DIHYDROXYPHENYL)-3- (SS-D-GLUCOFURANOSYLOXY)-5,7-DIHYDROXY-;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-phenyl)-3-(.beta.-D-glucofuranosyloxy)-5,7-dihydroxy-;4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-;HW2;NCGC00179797-03	464.095476	-2.7594999999999987	both	nihnp	pluskal_nih_05P_G5_id
UGWAFWFSLCHCJD-UHFFFAOYSA-N	UGWAFWFSLCHCJD	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1	NCGC00381247-01!3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid	NCGC00381247-01!3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid;NCGC00381247-01	528.147906	-2.531939999999997	both	nihnp	pluskal_nih_05P_G5_id
HHXMOTDTSDYYEI-UHFFFAOYSA-N	HHXMOTDTSDYYEI	O=C(O)CCCCCCCC(=O)CCC(=O)O	O=C(O)CCCCCCCC(=O)CCC(=O)O	4-Oxododecanedioic acid	4-Oxododecanedioic acid;30828-09-2;Dodecanedioic acid, 4-oxo-;4-Oxodo-decanedioic acid;SK9QS92H2X;4-(2,4-dihydroxy-3,6-dimethyl-benzoyl)oxy-2-hydroxy-3,6-dimethyl-benzoic Acid;4-Oxododecanedioicacid;UNII-SK9QS92H2X;CHEBI:183468;AKOS022184939;NCGC00381248-01!4-oxododecanedioic acid;NCGC00381248-01	244.131074	2.2356	negative	nihnp	pluskal_nih_05P_G5_id
JZTBBNXYUKGGCM-UHFFFAOYSA-N	JZTBBNXYUKGGCM	OC1C(c2ccccc2)CCC(O)(c2ccccc2)C1O	OC1C(c2ccccc2)CCC(O)(c2ccccc2)C1O	NCGC00381249-01	NCGC00381249-01	284.141244	2.06418	missing	nihnp	pluskal_nih_05P_G5_id
LGOQXEQWOCSLEC-CYZBKYQRSA-N	LGOQXEQWOCSLEC	COc1c(O)ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)c1	COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)c1	CHEMBL447820	CHEMBL447820;7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol;Chrysoeriol 7-O-Neohesperidosyl;CHEBI:75523;111133-90-5;Chrysoeriol 7-neohesperidoside;7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one;chrysoeriol 7-O-rhamnosylglucoside;DTXSID001347904;BDBM50250469;7-neohesperidosyl-3''-methylluteolin;Q27145374;5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside;NCGC00385120-01	608.17412	-2.847889999999998	both	nihnp	pluskal_nih_05P_G5_id
JDIGWVAMJGGRBY-UHFFFAOYSA-N	JDIGWVAMJGGRBY	CC(O)CCCC1Cc2c(C(=O)O1)c(O)ccc2	CC(O)CCCC1Cc2c(C(=O)O1)c(O)ccc2	MEGxm0_000078	MEGxm0_000078;ACon0_000518;ACon1_000885;NCGC00169264-01;BRD-A56019150-001-01-6;3-(4-Hydroxypentyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one;NCGC00169264-02!8-hydroxy-3-(4-hydroxypentyl)-3,4-dihydroisochromen-1-one;NCGC00169264-02	250.120509	1.45297	missing	nihnp	pluskal_nih_05P_G6_id
PEYUIKBAABKQKQ-WZBLMQSHSA-N	PEYUIKBAABKQKQ	c1cc2c(cc1C1OCC3C(c4cc5c(cc4)OCO5)OCC13)OCO2	c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@H]3c1cc3c(cc1)OCO3)OCO2	133-05-1	133-05-1;Asarinin;Episesamin;133-03-9;(+)-Episesamin;ASARININ (-);AI 3-21202;(-)-Episesamin;(-)-ASARININ  97;Asarinin, (+)-;C3RVX72NMG;F6PWY73ZGT;1,3-Benzodioxole, 5,5'-[(1R,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis-, rel-;5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole;1-Asarinine;l-asarinin/(-)-asarinin;UNII-C3RVX72NMG;UNII-F6PWY73ZGT;Isosesamin;D-asarinin;NSC-31773;1,3-BENZODIOXOLE, 5,5'-((1R,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, REL-;(+)-Asarinin;NSC 31773;Spectrum_001556;SpecPlus_000958;AI3-00810;AI3-21202;Spectrum2_000811;Spectrum3_001162;Spectrum4_001725;Spectrum5_000490;BSPBio_002743;KBioGR_002110;KBioSS_002036;MLS002473313;ASARININ D-FORM [MI];CHEMBL43469;DivK1c_007054;SCHEMBL976772;SPECTRUM1504180;SPBio_000701;ASARININ DL-FORM [MI];MEGxp0_001224;ASARININ, (+/-)-;ACon1_000986;KBio1_001998;KBio2_002036;KBio2_004604;KBio2_007172;KBio3_002243;DTXSID201033462;HMS2223C09;TNP00112;BDBM50101976;CCG-39667;(-)-Asarinin, >=98% (HPLC);SDCCGMLS-0066831.P001;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (+)-;NCGC00017230-01;NCGC00169785-01;NCGC00169785-02;AS-76837;SMR001397394;D85162;5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(1,3-benzodioxole);(1R,3aR,4S,6aR)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan;1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.BETA.,6A.ALPHA.)-;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3a alpha,4beta,6a alpha)-;1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1S-(1.ALPHA.,3A.ALPHA.,4.BETA.,6A.ALPHA.))-;1H,3H-FURO(3,4-C)FURAN, 3A.BETA.,4,6,6A.BETA.-TETRAHYDRO-1.ALPHA.,4.BETA.-BIS(3,4-(METHYLENEDIOXY)PHENYL)-, (+)-;5-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole;NCGC00169785-04!5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole;NCGC00169785-04	354.110338	1.2601399999999998	missing	nihnp	pluskal_nih_05P_G6_id
VYPCAWOZVBHAHD-UHFFFAOYSA-N	VYPCAWOZVBHAHD	Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1	Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1	CHEBI:182895	CHEBI:182895;5-[12-(3,5-dihydroxyphenyl)dodecyl]benzene-1,3-diol;NCGC00381250-01!5-[12-(3,5-dihydroxyphenyl)dodecyl]benzene-1,3-diol;NCGC00381250-01	386.24571	4.236140000000004	negative	nihnp	pluskal_nih_05P_G6_id
MWYWLNKQGPLWRM-LCYFTJDESA-N	MWYWLNKQGPLWRM	CN1C(=O)C2CCCN2C(=O)C1=Cc1ccc(O)cc1	CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1	CHEBI:182675	CHEBI:182675;(3Z)-3-[(4-hydroxyphenyl)methylidene]-2-methyl-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione;NCGC00381254-01!(3Z)-3-[(4-hydroxyphenyl)methylidene]-2-methyl-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione;NCGC00381254-01	272.116092	0.6789799999999999	positive	nihnp	pluskal_nih_05P_G6_id
QSAIBULZNVPLAJ-UHFFFAOYSA-N	QSAIBULZNVPLAJ	C=C(C(=O)O)C(CCCCC(C)O)C(=O)OC	C=C(C(=O)O)C(CCCCC(C)O)C(=O)OC	8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid	8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid;CHEMBL458698;CHEBI:181035;NCGC00381255-01!8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid;NCGC00381255-01	244.131074	1.3576	negative	nihnp	pluskal_nih_05P_G6_id
HQKAYCHMYMSSEQ-AUWJEWJLSA-N	HQKAYCHMYMSSEQ	CC=C(C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C	C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C	3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol	3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol;[8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate;143061-67-0;(Z)-(8S,9R)-8-(2-((3-Methylbutanoyl)oxy)propan-2-yl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 2-methylbut-2-enoate;8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate;NCGC00385119-01	428.183503	4.426750000000004	positive	nihnp	pluskal_nih_05P_G6_id
IYFMBSVAOKIIHT-FENIPWANSA-N	IYFMBSVAOKIIHT	CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O	3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00385127-01	756.211294	-5.677789999999988	both	nihnp	pluskal_nih_05P_G6_id
MACFXELYCBWKGT-VFTFQOQOSA-N	MACFXELYCBWKGT	O=C(OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	1,2,3-Tri-O-galloyl-beta-D-glucose	1,2,3-Tri-O-galloyl-beta-D-glucose;[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate;84415-91-8;SCHEMBL5664995;DTXSID201345780;1,2,3-tri-O-Galloyl-beta-4C1-glucose;Galloyl 2-O,3-O-digalloyl-beta-D-glucopyranoside;NCGC00385134-01	636.096264	-4.602719999999995	both	nihnp	pluskal_nih_05P_G6_id
IHFBPDAQLQOCBX-UHFFFAOYSA-N	IHFBPDAQLQOCBX	COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O	COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O	Hispidulin	Hispidulin;1447-88-7;Dinatin;Scutellarein 6-methyl ether;4',5,7-Trihydroxy-6-methoxyflavone;4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-;6-O-Methylapigenin;Salvitin;TCMDC-123942;5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;NSC 122415;NSC-122415;NSC122415;Flavone, 4',5,7-trihydroxy-6-methoxy-;CHEMBL293776;CHEBI:75902;N7F61604C2;5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one;methoxyapigenin;6-methoxyapigenin;CCRIS 8484;6-methoxy apigenin;HISPEDULIN;M-3-GHYDRATE;Oprea1_873387;MLS000728540;SCHEMBL514926;MEGxp0_000683;Hispidulin, >=98% (HPLC);UNII-N7F61604C2;ACon1_000933;cid_5281628;DTXSID30162786;PubChem SID: 26725244;4',7-Trihydroxy-6-methoxyflavone;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one;HMS2223A03;HMS3344G13;HMS3868N13;HY-N1950;Flavone,5,7-trihydroxy-6-methoxy-;BDBM50049395;LMPK12111159;MFCD00143504;s3296;ZB1763;4?,5,7-Trihydroxy-6-methoxyflavone;AKOS004110694;5,7,4''-Trihydroxy-6-methoxyflavone;CS-6502;DB14008;NCGC00167728-01;NCGC00167728-02;NCGC00169216-01;AC-34245;AS-78830;NCI60_000530;SMR000445653;FT-0697687;Q-100165;BRD-K72066874-001-01-0;Q15410994;5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6-methoxy-chromen-4-one;4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-;5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one #;4H-1-Benzopyran-4-one, 5, 7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-;HUL;NCGC00167728-05	300.063388	0.8272099999999996	both	nihnp	pluskal_nih_05P_G7_id
QFOFNCNFUGQWTO-DYVFJYSZSA-N	QFOFNCNFUGQWTO	CCCCCCCCCCC(C(=O)O)C(O)(CCC(=O)O)C(=O)O	CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O	(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate	(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate;(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid;1,3,4-Tetradecanetricarboxylic acid, 3-hydroxy- (S-(R*,R*))-;96738-35-1;Secospiculisporic acid;3-Hydroxy-(S-(R*,R*))-1,3,4-tetradecanetricarboxylic acid;C04529;ACon0_000698;ACon1_001866;CHEBI:15615;DTXSID30242496;LMFA01170075;NCGC00180059-01;Q27098147;NCGC00180059-02!(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid;NCGC00180059-02	346.199153	2.8985000000000003	negative	nihnp	pluskal_nih_05P_G7_id
WGVQPPKZKAJDGR-UHFFFAOYSA-N	WGVQPPKZKAJDGR	CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1	CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1	2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid	2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid;MEGxm0_000218;ACon0_000650;ACon1_001375;CHEBI:181656;NCGC00180573-01;NCGC00180573-03	414.261754	3.311300000000002	both	nihnp	pluskal_nih_05P_G7_id
GQFPGHNPCWNWOC-UHFFFAOYSA-N	GQFPGHNPCWNWOC	CCCCCCC1OC23OC1CCC2CCC(O)C3O	CCCCCCC1OC23OC1CCC2CCC(O)C3O	CHEBI:181821	CHEBI:181821;NCGC00381258-01!;10-Hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,3-diol;NCGC00381258-01	284.198759	2.3627000000000007	both	nihnp	pluskal_nih_05P_G7_id
JRJBWKJICGFLDP-UHFFFAOYSA-N	JRJBWKJICGFLDP	CC(=O)CCCCCCCCNC(C)=O	CC(=O)CCCCCCCCNC(C)=O	N-(9-oxodecyl)acetamide	N-(9-oxodecyl)acetamide;SCHEMBL7046977;CHEBI:170045;NCGC00381260-01	213.172879	2.4422000000000006	positive	nihnp	pluskal_nih_05P_G7_id
MFLWBVVCOWPUBA-UHFFFAOYSA-N	MFLWBVVCOWPUBA	C=CCCCCCCCCCCCC(CC(O)CO)OC(C)=O	C=CCCCCCCCCCCCC(CC(O)CO)OC(C)=O	Avocadene 4-acetate	Avocadene 4-acetate;1,2-dihydroxyheptadec-16-en-4-yl acetate;SCHEMBL1970909;CHEBI:175193;LMFA05000642;Heptadecane-16-ene-1,2,4-triol 4-acetate;NCGC00385126-01	328.26136	4.138500000000002	missing	nihnp	pluskal_nih_05P_G7_id
PNYQFRZBMVRYFC-CGWYSGAGSA-N	PNYQFRZBMVRYFC	COc1c2oc(=O)c3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c4c3c2c(cc1O)c(=O)o4	COc1c2oc(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c4c3c2c(cc1O)c(=O)o4	3,3'-Di-O-Methylellagic Acid 4'-Glucoside	3,3'-Di-O-Methylellagic Acid 4'-Glucoside;51803-68-0;3,3'-Di-O-methylellagic acid-4'-O-|A-D-glucopyranoside;6-hydroxy-7,14-dimethoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione;CHEMBL4449086;DTXSID301346181;HY-N1800;AKOS032962725;3,3'-Dimethylellagic acid 4-glucoside;3,3'-Di-O-MethylellagicAcid4'-Glucoside;NCGC00385139-01!;CS-0017653;3,3'-Di-O-methylellagic acid-4'-O-beta-D-glucopyranoside;NCGC00385139-01	492.090391	-1.9432199999999984	negative	nihnp	pluskal_nih_05P_G7_id
KXXZLMLLYMPYJE-UHFFFAOYSA-N	KXXZLMLLYMPYJE	COc1cc(O)c(Oc2cc(C)cc(O)c2)c(C)c1	COc1cc(O)c(Oc2cc(C)cc(O)c2)c(C)c1	Cyperine	"Cyperine;33716-82-4;2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol;CHEBI:4041;3,5'-Dimethyl-5-methoxy-(2,3'-oxybisphenol);Cyperin;Cy[erom;Antibiotic LL-V125a;C09923;LL-V125a;CHEMBL487020;MEGxm0_000353;ACon0_001000;ACon1_001039;DTXSID10955330;Phenol, 2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methyl-;BS-1515;NCGC00169734-01;2,3'-dihydroxy-4-methoxy-5',6-dimethyl diphenylether;BRD-K96563692-001-01-8;Q27106294;2-(3-Hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol, 9CI;""Cyperine; 2,3'-Dihydroxy-4-methoxy-5',6-dimethyl diphenyl ether; LL-V-125-a|or LL-VI-25a"";NCGC00169734-02"	260.104859	1.09407	missing	nihnp	pluskal_nih_05P_G8_id
DHVXMTMJTVCPBB-UHFFFAOYSA-N	DHVXMTMJTVCPBB	C=C(C(=O)O)C(CCCCCCO)C(=O)O	C=C(C(=O)O)C(CCCCCCO)C(=O)O	2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid	2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid;MEGxm0_000044;ACon0_001490;ACon1_002451;CHEBI:167766;BS-1251;NCGC00169834-01;2-(6-Hydroxyhexyl)-3-methylenesuccinic acid;2-methylene-3-(6-hydroxyhexyl)-butanedioic acid;BRD-A88892438-001-01-2;NCGC00169834-02	230.115424	1.2708	negative	nihnp	pluskal_nih_05P_G8_id
HZUURLOSYMEMET-QPJJXVBHSA-N	HZUURLOSYMEMET	CC1OC(OC2C(OC(=O)C=Cc3cc(O)c(O)cc3)C(CO)OC(OCCc3cc(O)c(O)cc3)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(OC(=O)/C=C/c3cc(O)c(O)cc3)C(CO)OC(OCCc3cc(O)c(O)cc3)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O	MEGxp0_000786	MEGxp0_000786;ACon1_001575;NCGC00180365-01;[6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00180365-02	756.247679	-4.5116599999999885	both	nihnp	pluskal_nih_05P_G8_id
MODKMHXGCGKTLE-UHFFFAOYSA-N	MODKMHXGCGKTLE	CC(=O)NCCc1ccccc1	CC(=O)NCCc1ccccc1	N-Phenethylacetamide	N-Phenethylacetamide;N-(2-Phenylethyl)acetamide;877-95-2;N-Acetyl-2-phenylethylamine;N-Acetylphenethylamine;Acetamide, N-(2-phenylethyl)-;N-(Phenethyl)acetamide;N-Acetylphenylethylamine;Acetamide, N-phenethyl-;N-beta-Phenylethylacetamide;N-phenethyl-acetamide;N-(2-phenylethyl)-acetamide;N-2-Phenethylacetamide;N-(2-Phenethyl)acetamide;2JXY218SZI;CHEBI:18177;NSC-7177;NSC 7177;EINECS 212-897-8;UNII-2JXY218SZI;BRN 2208721;Acetamide,N-(2-phenylethyl)-;acetylphenethylamine;54W;Glipizide Impurity 1;N-acetylphenethylamide;N-Acetyl-phenethylamine;(2-Phenethyl)acetamide;N-(2-phenethyl)-acetamide;SCHEMBL7858;N-(ss-Phenylethyl)acetamide;CHEMBL99827;N-acetyl (2-phenyl)ethylamine;F0020-1761;MEGxm0_000495;DTXSID50236574;n-(2-phenylethyl)acetamide (en);NSC7177;MFCD00026177;STK364324;AKOS003082304;GS-0407;N-(.BETA.-PHENYLETHYL)ACETAMIDE;NCGC00332267-01;DB-026826;BB 0263213;FT-0629790;P1066;C06746;AB00172777-03;A862412;AS-871/40170832;Q27102876;Z27761567;NCGC00332267-02	163.099714	1.31049	positive	nihnp	pluskal_nih_05P_G8_id
MTQVPZUZBBTLNO-HSLVGEKZSA-N	MTQVPZUZBBTLNO	COc1c2oc3c(c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3)c(=O)c2ccc1O	COc1c2oc3c(c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2ccc1O	Irisxanthone	Irisxanthone;51419-56-8;1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;C10067;AC1NQYSA;CHEBI:5973;DTXSID70415162;MolPort-005-944-901;ZINC04098528;NP-007365;Q27106955;(1S)-1,5-anhydro-1-(1,3,6-trihydroxy-5-methoxy-9-oxo-9H-xanthen-2-yl)-D-glucitol;1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one;NCGC00347387-02	436.100561	-2.2747999999999995	both	nihnp	pluskal_nih_05P_G8_id
OZXFMXVSIMKHPG-UHFFFAOYSA-N	OZXFMXVSIMKHPG	O=C(OCC1(O)C(Cl)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	O=C(OCC1(O)C(Cl)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	(1S,6alpha)-1-(Benzoyloxy)methyl-6-chloro-4-cyclohexene-1beta,2beta,3alpha-triol 3-benzoate	(1S,6alpha)-1-(Benzoyloxy)methyl-6-chloro-4-cyclohexene-1beta,2beta,3alpha-triol 3-benzoate;29228-15-7;(5-benzoyloxy-2-chloro-1,6-dihydroxycyclohex-3-en-1-yl)methyl benzoate;NCGC00381264-01	402.087016	2.2287799999999995	missing	nihnp	pluskal_nih_05P_G8_id
ONFPUQOPHZOEKF-UTLUCORTSA-N	ONFPUQOPHZOEKF	CCCCCC(O)C1C(=O)OCC1CO	CCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO	(3S,4R)-3-[(1S)-1-HYDROXYHEXYL]-4-(HYDROXYMETHYL)OXOLAN-2-ONE	(3S,4R)-3-[(1S)-1-HYDROXYHEXYL]-4-(HYDROXYMETHYL)OXOLAN-2-ONE;NCGC00381265-01	216.136159	0.7091000000000001	negative	nihnp	pluskal_nih_05P_G8_id
ZZNVCZGRNCQHCQ-JZSCMRTJSA-N	ZZNVCZGRNCQHCQ	COc1c(O)ccc(-c2c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(=O)c3c(cc(O)c(OC)c3O)o2)c1	COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(cc(O)c(OC)c3O)o2)c1	101021-29-8	101021-29-8;4H-1-Benzopyran-4-one, 3-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-;Spinacetin 3-O-gentiobioside;Spinacetin 3-O-beta-gentiobioside;DTXSID401305637;3-(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-4',5,7-trihydroxy-3',6-dimethoxyflavone;NCGC00385367-01	670.174514	-5.086109999999989	both	nihnp	pluskal_nih_05P_G8_id
RWEVZSYWIIZZFV-UHFFFAOYSA-N	RWEVZSYWIIZZFV	COc1c(OC2OC(CO)C(O)C(O)C2O)cc(C2Oc3c(cc(CCCO)cc3OC)C2CO)cc1	COc1c(OC2OC(CO)C(O)C(O)C2O)cc(C2Oc3c(cc(CCCO)cc3OC)C2CO)cc1	2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol	2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol;MEGxp0_000348;ACon1_000832;CHEBI:181541;NCGC00169315-01;BRD-A45431282-001-01-8;2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzouran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol;NCGC00169315-02	522.210112	-1.9967699999999955	both	nihnp	pluskal_nih_05P_G9_id
DKEANOQWICTXTP-UHFFFAOYSA-N	DKEANOQWICTXTP	C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC	C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC	Murrangatin	"Murrangatin;Minumicrolin;NSC684434;37126-91-3;88546-96-7;MEGxp0_000859;8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one;CHEMBL1995524;ACon1_001737;CHEBI:181492;8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one;""8-[(1S,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one; (+)-Murpanidin"";""rel-(-)-8-[(1R,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one; [7-Methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl)]coumarin"";NSC-684434;NCI60_030360;BRD-A17246102-001-01-2;8-(1,2-Dihydroxy-3-methyl-3-butenyl)-7-methoxy-2H-chromen-2-one;8-(1,2-dihydroxy-3-methyl-but-3-enyl)-7-methoxy-chromen-2-one;7-Methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl)-2H-1-benzopyran-2-one;NCGC00180191-03!8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one;NCGC00180191-02"	276.099774	1.7263499999999998	positive	nihnp	pluskal_nih_05P_G9_id
VZXPWVDKXCYHSI-UHFFFAOYSA-N	VZXPWVDKXCYHSI	CC(C)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1	CC(C)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1	Sydnic acid	Sydnic acid;65967-73-9;SYDONICACID;LLB5C93V27;3-HYDROXY-4-(2-HYDROXY-6-METHYLHEPTAN-2-YL)BENZOIC ACID;3-hydroxy-4-(1-hydroxy-1,5-dimethylhexyl)benzoic acid;Benzoic acid, 3-hydroxy-4-(1-hydroxy-1,5-dimethylhexyl)-;UNII-LLB5C93V27;ACon1_001691;NCGC00180240-01;BRD-A63589725-001-01-5;NCGC00180240-02	266.151809	2.5523700000000007	negative	nihnp	pluskal_nih_05P_G9_id
FTTQBBNJVTYJPS-AATRIKPKSA-N	FTTQBBNJVTYJPS	CC(=O)C(C)C(O)C(C)c1c(C=CCO)cc(C)cc1	CC(=O)C(C)C(O)C(C)c1c(/C=C/CO)cc(C)cc1	NFAT-133	NFAT-133;4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one;NCGC00381266-01	276.172545	2.5258900000000004	missing	nihnp	pluskal_nih_05P_G9_id
CEYGYPUVRXNKQV-RKLDQHABSA-N	CEYGYPUVRXNKQV	CC1OC(OCC2OC(OC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C(O)C(OC(=O)C=Cc2ccccc2)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O	NCGC00381267-01![(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-4-yl] (E)-3-phenylprop-2-enoate	NCGC00381267-01![(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-4-yl] (E)-3-phenylprop-2-enoate;NCGC00381267-01	586.205027	0.0495799999999995	both	nihnp	pluskal_nih_05P_G9_id
ZUUPZDSDPDQRJK-VXPJCVMDSA-N	ZUUPZDSDPDQRJK	CC1OC(OC2C(c3c(O)c4c(cc3O)oc(-c3ccc(O)cc3)cc4=O)OC(C)C(O)C2O)C(O)C(O)C1O	CC1OC(c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O	6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;NCGC00381268-01	562.168641	-1.3793900000000008	both	nihnp	pluskal_nih_05P_G9_id
MVOUGOXRXQDXDC-RSPRXDBDSA-N	MVOUGOXRXQDXDC	CC1OC(c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c(C3OC(CO)C(O)C(O)C3O)c2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O	Violanthin	Violanthin;40581-17-7;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one;C10196;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy -6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-me thyl-oxan-2-yl]chromen-4-one;5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-8-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)-4H-chromen-4-one;AC1L9D6N;SureCN993603;SCHEMBL993603;CHEBI:9992;DTXSID10904828;MolPort-021-804-723;HY-N6895;Violanthin, >=95% (LC/MS-UV);MS-30395;6-C-GLUCOSYL-8-C-RHAMNOSYLAPIGENIN;CS-0100507;E87181;Q27108548;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]chromen-4-one;NCGC00385129-01	578.163556	-2.7710000000000004	both	nihnp	pluskal_nih_05P_G9_id
QXRUNNQSVHTDBO-VLHCGLNOSA-N	QXRUNNQSVHTDBO	CC1OC(OCC2OC(OCC3(C)C=Cc4c(cc5occ(-c6ccc(O)cc6)c(=O)c5c4O)O3)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3(C)C=Cc4c(cc5occ(-c6ccc(O)cc6)c(=O)c5c4O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	ACon1_002381	ACon1_002381;NCGC00169899-01;NCGC00169899-02!5-hydroxy-7-(4-hydroxyphenyl)-2-methyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]pyrano[3,2-g]chromen-6-one;NCGC00169899-02	660.20542	-1.6466899999999989	positive	nihnp	pluskal_nih_05P_G10_id
BUKNGVJDVSRYIT-UHFFFAOYSA-N	BUKNGVJDVSRYIT	COc1c(OC)cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1	COc1c(OC)cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1	ACon1_001771	ACon1_001771;NCGC00180160-01;BRD-A04348046-001-01-0;NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol;NCGC00180160-02	448.158076	-4.041429999999995	both	nihnp	pluskal_nih_05P_G10_id
QPTBIDGWTVNLQQ-UHFFFAOYSA-N	QPTBIDGWTVNLQQ	C=C(Oc1c(O)ccc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(OC)cc(O)cc2C)c1)C(=O)O	C=C(Oc1c(O)ccc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(OC)cc(O)cc2C)c1)C(=O)O	2-[5-[[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxyoxolan-2-yl]methoxycarbonyl]-2-hydroxyphenoxy]prop-2-enoic acid	2-[5-[[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxyoxolan-2-yl]methoxycarbonyl]-2-hydroxyphenoxy]prop-2-enoic acid;NCGC00347791-02	656.148968	0.9396299999999996	both	nihnp	pluskal_nih_05P_G10_id
PBAZKMWQUBDDLZ-UHFFFAOYSA-N	PBAZKMWQUBDDLZ	COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C	COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C	Murralongin	Murralongin;53011-72-6;2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal;CHEMBL1098016;2-(7-Methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-2-enal;7-Methoxy-alpha-(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehyde;DTXSID40201059;BDBM50428427;AKOS032948558;Murralongin, >=95% (LC/MS-ELSD);XM163795;7-Methoxy--(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehyde;NCGC00381269-01	258.089209	2.7482500000000014	positive	nihnp	pluskal_nih_05P_G10_id
SGGHIPLOACRCAZ-VOTSOKGWSA-N	SGGHIPLOACRCAZ	CCCC(O)CC1CC(O)C=CC(O)C(O)C(C)(C)C(=O)O1	CCCC(O)CC1CC(O)/C=C/C(O)C(O)C(C)(C)C(=O)O1	CHEBI:182002	CHEBI:182002;(5E)-4,7,8-trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one;NCGC00381270-01!(5E)-4,7,8-trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one;NCGC00381270-01	316.188589	0.5180999999999998	negative	nihnp	pluskal_nih_05P_G10_id
OGYMUMAKGYYNHV-GOBYMJHTSA-N	OGYMUMAKGYYNHV	COC1C=CCCC=CC(=O)OC(C(C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=CC(C)C1O	CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O	NCGC00381272-01	NCGC00381272-01	489.272653	3.191000000000002	both	nihnp	pluskal_nih_05P_G10_id
JVJTUAXBSFDCFS-UHFFFAOYSA-N	JVJTUAXBSFDCFS	CC(C)(O)C1Oc2cc3c(cc2C1O)C(=O)CC(c1ccc(O)cc1)O3	CC(C)(O)C1Oc2cc3c(cc2C1O)C(=O)CC(c1ccc(O)cc1)O3	NCGC00381273-01!3-hydroxy-7-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one	NCGC00381273-01!3-hydroxy-7-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one;NCGC00381273-01	356.125988	1.11264	negative	nihnp	pluskal_nih_05P_G10_id
REFJWTPEDVJJIY-UHFFFAOYSA-N	REFJWTPEDVJJIY	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	quercetin	"quercetin;117-39-5;Meletin;Sophoretin;Quercetine;Xanthaurine;Quercetol;Quertine;3,3',4',5,7-Pentahydroxyflavone;Quercitin;2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one;Cyanidelonon 1522;3,5,7,3',4'-Pentahydroxyflavone;Flavin meletin;Quertin;T-Gelb bzw. grun 1;C.I. Natural Yellow 10;Quercetin content;Kvercetin;C.I. 75670;C.I. Natural red 1;2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one;Corvitin;Cyanidenolon 1522;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-;3',4',5,7-Tetrahydroxyflavan-3-ol;Flavone, 3,3',4',5,7-pentahydroxy-;C.I. Natural yellow 10 & 13;NSC 9219;Lipoflavon;CCRIS 1639;Korvitin;HSDB 3529;NCI-C60106;C15H10O7;Quercetin (GMP);3',4',5,7-tetrahydroxyflavon-3-ol;3'-hydroxykaempferol;3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on;CHEBI:16243;AI3-26018;NSC9219;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one;NSC-9219;CHEMBL50;MFCD00006828;9IKM0I5T1E;2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one;74893-81-5;DTXSID4021218;Ci-75670;NSC-57655;Kvercetin [Czech];LDN-0052529;Natural Yellow 10;Flavone, 3,4',5,5',7-pentahydroxy-;3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one;CI Natural Yellow 10;7255-55-2;QUE;DTXCID001218;BRD9794;BRD-9794;CAS-117-39-5;NSC57655;NSC58588;SR-01000076098;EINECS 204-187-1;UNII-9IKM0I5T1E;MixCom3_000183;BRN 0317313;CI 75670;Ritacetin;Quer;4dfu;4mra;Quercetin2H2O;""Meletin;Sophoretin"";KUC104418N;KUC107684N;3,3',4,5,7-Pentahydroxyflavone;Quercetin-[d3];LIM-5662;LNS-5662;TNP00070;TNP00089;KSC-23-76;Quercetin_sathishkumar;KSC-10-126;Quercetin (Sophoretin);Quercetin - Sophoretin;Spectrum_000124;Tocris-1125;3cf8;QUERCETIN [DSC];QUERCETIN [MI];BiomolKI_000062;QUERCETIN [HSDB];QUERCETIN [IARC];QUERCETIN [INCI];Maybridge1_008992;Prestwick0_000507;Prestwick1_000507;Prestwick2_000507;Prestwick3_000507;Spectrum2_000059;Spectrum3_000642;Spectrum4_000807;Spectrum5_001389;Lopac-Q-0125;QUERCETIN [VANDF];P0042;C.I. natural yellow 13;BiomolKI2_000068;Enicostemma Littorale Blume;UPCMLD-DP081;Q 0125;QUERCETIN [USP-RS];QUERCETIN [WHO-DD];NCIOpen2_007628;NCIOpen2_007882;BIDD:PXR0007;Lopac0_000999;SCHEMBL19723;BSPBio_000433;BSPBio_001068;BSPBio_002243;KBioGR_000408;KBioGR_001293;KBioSS_000408;KBioSS_000584;5-18-05-00494 (Beilstein Handbook Reference);MLS006011766;BIDD:ER0315;DivK1c_000485;SCHEMBL219729;SPECTRUM1500672;CU-01000012502-3;SPBio_000217;SPBio_002354;BDBM7460;BPBio1_000477;GTPL5346;MEGxp0_000381;SGCUT00001;3,4',5,7-Pentahydroxyflavone;NIOSH/LK8760000;UPCMLD-DP081:001;ACon1_000560;HMS501I07;KBio1_000485;KBio2_000408;KBio2_000584;KBio2_002976;KBio2_003152;KBio2_005544;KBio2_005720;KBio3_000775;KBio3_000776;KBio3_001463;3,7,3',4'-Pentahydroxyflavone;NINDS_000485;Quercetin (constituent of ginkgo);3',5,7-Tetrahydroxyflavan-3-ol;Bio1_000369;Bio1_000858;Bio1_001347;Bio2_000374;Bio2_000854;HMS1362F09;HMS1792F09;HMS1923O19;HMS1990F09;HMS3263G19;HMS3267M12;HMS3414J21;HMS3649D04;HMS3656C15;HMS3678J19;to_000078;3,5,7,3',4'-Pentahydroxyflavon;Tox21_202308;Tox21_300285;Tox21_500999;BBL005513;CCG-40054;Flavone,3',4',5,7-pentahydroxy-;HB0542;HY-18085G;LMPK12110004;NSC 57655;NSC324608;NSC756660;s2391;STK365650;Quercetin, >=95% (HPLC), solid;3,4',5,5',7-pentahydroxy-Flavone;AKOS000511724;Quercetin 1000 microg/mL in Acetone;CS-3981;DB04216;DS-3416;LP00999;NSC-756660;SDCCGSBI-0050972.P003;IDI1_000485;IDI1_002129;LDN 0052529;SMP1_000252;NCGC00015870-01;NCGC00015870-02;NCGC00015870-03;NCGC00015870-04;NCGC00015870-05;NCGC00015870-06;NCGC00015870-07;NCGC00015870-08;NCGC00015870-09;NCGC00015870-10;NCGC00015870-11;NCGC00015870-12;NCGC00015870-13;NCGC00015870-14;NCGC00015870-15;NCGC00015870-16;NCGC00015870-17;NCGC00015870-18;NCGC00015870-19;NCGC00015870-21;NCGC00015870-22;NCGC00015870-23;NCGC00015870-24;NCGC00015870-25;NCGC00015870-28;NCGC00015870-48;NCGC00015870-50;NCGC00025016-01;NCGC00025016-02;NCGC00025016-03;NCGC00025016-04;NCGC00025016-05;NCGC00025016-06;NCGC00025016-07;NCGC00025016-08;NCGC00168962-01;NCGC00168962-02;NCGC00168962-03;NCGC00168962-04;NCGC00254218-01;NCGC00259857-01;NCGC00261684-01;Quercetin 100 microg/mL in Acetonitrile;AC-19596;AC-29756;HY-18085;NCI60_042036;SMR000112559;SY057722;(+)-3,3',4',5,7-Pentahydroxyflavone;Quercetin, Sophoretin, Meletin, Quercetine;CS-0638666;EU-0100999;FT-0603318;FT-0655108;LK87600000;Q0025;SW148203-4;""Quercetin; 3,3',4',5,7-Pentahydroxyflavone"";C00389;EN300-199773;K00029;S00057;QUERCETIN (CONSTITUENT OF GINKGO) [DSC];WLN: T66 BO EVJ CR CQ DQ & DQ GQ IQ;Flavone, 3,3',4',5,7-pentahydroxy-, (+)-;Q409478;Q-200333;SR-01000076098-1;SR-01000076098-3;SR-01000076098-7;SR-01000076098-8;BRD-K97399794-001-02-1;BRD-K97399794-001-07-0;BRD-K97399794-001-09-6;BRD-K97399794-001-11-2;BRD-K97399794-335-03-1;SR-01000076098-11;Z57176222;""2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate"";49643640-FD4C-4B93-BD28-0D7C2021CC52;2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #;(+)-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-;2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-BENZOPYRAN-4-ONE;4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-,zirconium(2+)salt(1:1);4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, zirconium(2+) salt (1:1);NCGC00015870-35"	302.042653	-0.2326	negative	nihnp	pluskal_nih_05P_G11_id
ZMOXNUGOJSHBRR-VOTSOKGWSA-N	ZMOXNUGOJSHBRR	CCC(C)C(O)C(C)(O)C=CC1=CC2=CC(=O)C(C)(O)C(O)C2CO1	CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1	SCHEMBL24210583	SCHEMBL24210583;ACon1_000837;NCGC00169310-01;BRD-A51545851-001-01-7;3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one;NCGC00169310-03	352.188589	0.8518999999999999	both	nihnp	pluskal_nih_05P_G11_id
FKDSAXOHMLWBNA-UHFFFAOYSA-N	FKDSAXOHMLWBNA	COC(=O)C(NC(=O)c1c(O)c(NC=O)ccc1)C(C)O	COC(=O)C(NC(=O)c1c(O)c(NC=O)ccc1)C(C)O	2-[3-(Formylamino)-2-hydroxybenzoylamino]-3-hydroxybutanoic acid methyl ester	2-[3-(Formylamino)-2-hydroxybenzoylamino]-3-hydroxybutanoic acid methyl ester;ACon1_001827;CHEBI:182222;NCGC00180099-01;BRD-A91885123-001-01-1;methyl 2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate;methyl 2-[(3-ormamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate;NCGC00180099-02!methyl 2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate;NCGC00180099-02	296.100836	-1.285029999999999	negative	nihnp	pluskal_nih_05P_G11_id
URBFANMWRODMRT-QQBJTHHXSA-N	URBFANMWRODMRT	COc1cc(OC)c(C(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1	COc1cc(OC)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1	ACon1_001313	ACon1_001313;NCGC00180639-01;BRD-A18181774-001-01-7;NCGC00180639-02!2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid;NCGC00180639-02	729.226884	-1.9480599999999888	both	nihnp	pluskal_nih_05P_G11_id
SOSLMHZOJATCCP-AEIZVZFYSA-N	SOSLMHZOJATCCP	CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	Afzelin	"Afzelin;482-39-3;Kaempferin;Kaempferol 3-rhamnoside;kaempferol-3-rhamnoside;Afzeloside;5M86W1YH7O;CHEMBL240528;kaempferol 3-O-rhamnoside;CHEBI:80790;4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-;kaempferol 3-O-alpha-L-rhamnopyranoside;KAEMPFEROL-3-O-RHAMNOSIDE;Kaempferol 3-O-alpha-L-rhamnoside;5,7-Dihydroxy-2-(4-Hydroxyphenyl)-4-Oxo-4h-Chromen-3-Yl 6-Deoxy-Alpha-L-Mannopyranoside;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one;kaempferol-3-o-alpha-l-rhamnopyranoside;kaempferol-3-o-beta-rhamnoside;4H-1-BENZOPYRAN-4-ONE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-;4H-1-Benzopyran-4-one, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-;Kaempferol rhamnoside;UNII-5M86W1YH7O;MEGxp0_000339;SCHEMBL1689477;kaempherol 3-O-alpha-rhamnoside;ACon1_000149;DTXSID50197459;KAEMPFEROL 3-L-RHAMNOSIDE;HY-N1441;Afzelin, >=90% (LC/MS-UV);KAEMPFEROL RHAMNOSIDE [INCI];BDBM50213414;MFCD17676152;AKOS032962059;KAEMPFEROL 3-O-RHAMNOPYRANOSIDE;""afzelin; kaempherol 3-O-alpha-rhamnoside"";KAEMPFEROL-3-.ALPHA.-L-RHAMNOSE;KAEMPHEROL 3-O-.ALPHA.-RHAMNOSIDE;CS-0016878;KAEMPFEROL 3-O-.ALPHA.-L-RHAMNOSIDE;3-O-.ALPHA.-L-RHAMNOPYRANOSYLKAEMPFEROL;A13891;C16911;KAEMPFEROL 3-.ALPHA.-L-RHAMNOPYRANOSIDE;A854406;KAEMPFEROL 3-(6-DEOXY-L-MANNOPYRANOSIDE);KAEMPFEROL 3-O-.ALPHA.-L-RHAMNOPYRANOSIDE;KAEMPHEROL 3-O-.ALPHA.-L-RHAMNOPYRANOSIDE;Q3334749;5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl alpha-L-rhamnoside;3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;786711-07-7;AFE;NCGC00180834-02"	432.105647	-0.97509	both	nihnp	pluskal_nih_05P_G11_id
UEYWXBQABUNMMN-UHFFFAOYSA-N	UEYWXBQABUNMMN	O=C(OCC1(O)C(OC(=O)c2ccccc2)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	O=C(OCC1(O)C(OC(=O)c2ccccc2)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1	NCGC00381275-02!(2,5-dibenzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl)methyl benzoate	NCGC00381275-02!(2,5-dibenzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl)methyl benzoate;NCGC00381275-01	488.147118	2.792270000000001	both	nihnp	pluskal_nih_05P_G11_id
HKNBJSRIYRDSLB-MAWNCODISA-N	HKNBJSRIYRDSLB	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Manghaslin	Manghaslin;55696-57-6;2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one;4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->6)]-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;Quercetin 3-O-rutinoside-(1 inverted exclamation marku2)-O-rhamnoside;CHEMBL4103957;CHEBI:169386;DTXSID201318331;HY-N7993;Quercetin 3-O-2(g)-rhamnosyl-rutinoside;CS-0138936;Quercetin 3-O-rutinoside-(1-2)-O-rhamnoside;E80623;Quercetin 3-O-rutinoside-(1->2)-O-rhamnoside;Quercetin 3-O-rutinoside-(1->2)-O-rhamnoside [Quercetin-3-O-(2G-alpha-L-rhamnosyl)-rutinoside];NCGC00385112-01	756.211294	-5.055899999999988	both	nihnp	pluskal_nih_05P_G11_id
WHICJDPSYBJDEN-NQXQTLPHSA-N	WHICJDPSYBJDEN	CC(C)(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2	CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2	NCGC00385154-02!4-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one	NCGC00385154-02!4-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one;NCGC00385154-01	598.18977	-2.080459999999996	both	nihnp	pluskal_nih_05P_G11_id
URSUMOWUGDXZHU-UHFFFAOYSA-N	URSUMOWUGDXZHU	COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1	Scutellarein tetramethyl ether	Scutellarein tetramethyl ether;4',5,6,7-Tetramethoxyflavone;1168-42-9;Tetramethyl-O-scutellarin;Tetra-O-methylscutellarein;Tetramethylscutellarein;Flavone, 4',5,6,7-tetramethoxy-;Scutellarein tetramethylether;NSC-53908;5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one;5,6,7,4'-Tetramethoxyflavone;NSC53908;5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one;Scutellareintetramethylether;5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 5,6,7-trimethoxy-2-(4-methoxyphenyl)-;DWN851IYG6;Scutellarein 5,6,7,4'-tetramethyl ether;CHEBI:34357;4', 5,6,7-Tetramethoxyflavone;Flavone, 5,6,7,4'-tetramethoxy;NSC 53908;Tetrametlglscutellarein;5-METHOXYSALVIGENIN;UNII-DWN851IYG6;NCIMech_000290;Oprea1_070007;4',6,7-Tetramethoxyflavone;MLS001048998;CHEMBL75349;SCHEMBL739115;Flavone,5,6,7-tetramethoxy-;ACon1_001966;4',5,6,7-tetramethoxy flavone;DTXSID60151522;4',5,6,7-Tetramethoxy-Flavone;HMS2271J05;BCP10002;HY-N4314;BDBM50451668;CCG-35304;LMPK12111167;MFCD00017442;STL578194;PECTOLINARIGENIN DIMETHYL ETHER;AKOS015969703;NCGC00179960-01;MS-25233;NCI60_004329;SMR000387012;DB-041341;CS-0032724;Flavone, 4',5,6,7-tetramethoxy- (8CI);FT-0633423;T3970;E80724;BRD-K36475601-001-01-8;Q27116014;5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one #;4H-1-Benzopyran-4-one,6,7-trimethoxy-2-(4-methoxyphenyl)-;4H-1-Benzopyran-4-one, 5,6, 7-trimethoxy-2-(4-methoxyphenyl)-;NCGC00179960-02!5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one;NCGC00179960-02	342.110338	1.73621	positive	nihnp	pluskal_nih_05P_G12_id
FQWZGEBZILOCET-BJGSYIFTSA-N	FQWZGEBZILOCET	COc1cc(OC2OC(CO)C(O)C(O)C2O)c(C=CC(=O)O)cc1	COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(/C=C/C(=O)O)cc1	MEGxp0_000146	MEGxp0_000146;ACon1_000138;2-O-Glucosyloxy-4-methoxycinnamic acid;NCGC00180844-01;(e)-2-beta-d-glucopyranosyloxy-4-methoxycinnamic acid;(E)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid;NCGC00180844-02	356.110732	-2.0078299999999984	both	nihnp	pluskal_nih_05P_G12_id
KSNWZOGDNCZVEN-UHFFFAOYSA-N	KSNWZOGDNCZVEN	CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(COC(=O)C(C)C)C(O)C1OC(=O)C(C)C	CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(COC(=O)C(C)C)C(O)C1OC(=O)C(C)C	NCGC00381282-01![5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-4-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-3-yl] decanoate	NCGC00381282-01![5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-4-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-3-yl] decanoate;NCGC00381282-01	706.377571	1.9167000000000007	both	nihnp	pluskal_nih_05P_G12_id
GUMFPOIJOXLCLA-JKSUJKDBSA-N	GUMFPOIJOXLCLA	COc1c(O)cc2OC(c3ccccc3)C(O)C(=O)c2c1	COc1c(O)cc2O[C@H](c3ccccc3)[C@@H](O)C(=O)c2c1	7-Hydroxy-6-methoxydihydroflavonol	7-Hydroxy-6-methoxydihydroflavonol;34050-66-3;(2R,3R)-3,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one;CHEMBL254729;CHEBI:182724;DTXSID301345719;7-Hydroxy-6-methoxydihydroflavonol, >=90% (LC/MS-UV);NCGC00385111-01	286.084124	0.5814499999999998	negative	nihnp	pluskal_nih_05P_G12_id
URQNORFSMLKGLE-JEQMPJCPSA-N	URQNORFSMLKGLE	O=c1cc(-c2cc(O)c(O)cc2)c2c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)cc(O)cc2o1	O=c1cc(-c2cc(O)c(O)cc2)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2o1	5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-apiosyl-(1->6)-glucoside	5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-apiosyl-(1->6)-glucoside;MEGxp0_000946;LMPK12100034;116329-90-9;4-(3,4-Dihydroxyphenyl)-7-hydroxy-5-(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyloxy)coumarin;NCGC00385551-01!5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-hydroxychromen-2-one;NCGC00385551-01	580.14282	-3.537789999999997	both	nihnp	pluskal_nih_05P_G12_id
OWOJTAHJWVECHR-UHFFFAOYSA-N	OWOJTAHJWVECHR	CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(=O)C(O)C(C)C)C3(C)C4=CCC(c5cocc5)C4(C)C(OC(C)=O)CC32)C1(C)C	CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(=O)C(O)C(C)C)C3(C)C4=CCC(c5cocc5)C4(C)C(OC(C)=O)CC32)C1(C)C	NCGC00385570-01![1,3,12-triacetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-hydroxy-3-methylbutanoate	NCGC00385570-01![1,3,12-triacetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-hydroxy-3-methylbutanoate;NCGC00385570-01	656.356048	5.850990000000006	missing	nihnp	pluskal_nih_05P_G12_id
TXIKNNOOLCGADE-UHFFFAOYSA-N	TXIKNNOOLCGADE	CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O	CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O	Zedoarondiol	Zedoarondiol;Isozedoarondiol;3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one;1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one;108887-68-9;CHEBI:183414;NCGC00385577-02;Octahydro-7-(1-methylethylidene)-1,4-dihydroxy-1,4-dimethylazulen-6(7H)-one;NCGC00385577-01	252.172545	2.2139	missing	nihnp	pluskal_nih_05P_G12_id
AQZHBCDRWFMXIN-UHFFFAOYSA-N	AQZHBCDRWFMXIN	Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1	Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1	Norlichexanthone	"Norlichexanthone;20716-98-7;1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one;9H-xanthen-9-one, 1,3,6-trihydroxy-8-methyl-;1,3,6-trihydroxy-8-methylxanthen-9-one;CHEMBL466154;CHEBI:7632;1,3,6-trihydroxy-8-methyl-xanthen-9-one;""3,6,8-Trihydroxy-1-methylxanthone; Fusarindin"";AC1NQYTV;Fusarindin;Xanthen-9-one, 1,3,6-trihydroxy-8-methyl-;ACon0_000599;ACon1_001113;DTXSID20174777;GLXC-17037;1,3,6-trihydroxy-8-methylxanthone;BDBM50350423;AKOS000365318;BS-1325;NCGC00169665-01;1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one #;BRD-K97951054-001-01-6;Q27107546;NCGC00169665-03"	258.052823	0.97253	both	nihnp	pluskal_nih_06P_A2_id
PKZLCDIEFSFXDK-UHFFFAOYSA-N	PKZLCDIEFSFXDK	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	MLS000863623	MLS000863623;MEGxp0_001418;CHEMBL1335682;ACon0_001060;ACon1_002107;NCGC00179823-01;SMR000440718;BRD-A58838005-001-01-4;NCGC00179823-03![14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate;NCGC00179823-03	900.43548	-0.6705999999999921	both	nihnp	pluskal_nih_06P_A2_id
XUUBSPXZCBAWET-AACVHOIVSA-N	XUUBSPXZCBAWET	CC1OC(OC2C(CO)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(C)(CO)O6)C(C)C54)C3)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5O[C@]6(CC[C@@](C)(CO)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	MEGxm0_000278	MEGxm0_000278;ACon1_001829;NCGC00180097-01;NCGC00180097-02!;BRD-A57410347-001-01-0;NCGC00180097-02	900.471865	-0.6709999999999885	positive	nihnp	pluskal_nih_06P_A2_id
YPBXGIBBOZOVPM-UHFFFAOYSA-N	YPBXGIBBOZOVPM	Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O	Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O	Anomalin A	Anomalin A;548740-86-9;2,3,6,8-tetrahydroxy-1-methylxanthone;CHEMBL454440;2,3,6,8-tetrahydroxy-1-methylxanthen-9-one;DTXSID601017507;BDBM50350424;NCGC00381290-01!2,3,6,8-tetrahydroxy-1-methylxanthen-9-one;NCGC00381290-01	274.047738	0.21572	both	nihnp	pluskal_nih_06P_A2_id
SNFRINMTRPQQLE-CSKYJTDISA-N	SNFRINMTRPQQLE	C=C(C)C12CC(C)C34OC(CCCCCCCCCCC)(OC1C3C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC14)O2	C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2	NCGC00385539-01	NCGC00385539-01	560.334918	4.097100000000004	both	nihnp	pluskal_nih_06P_A2_id
FRAUJUKWSKMNJY-RSEYPYQYSA-N	FRAUJUKWSKMNJY	O=C(O)CC(=O)OCC1OC(Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)C1O	O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Malonylgenistin	"Malonylgenistin;6''-O-MALONYLGENISTIN;51011-05-3;Genistin Malonate;Genistin 6''-O-Malonate;""6-O-Malonylgenistin"""""";7-O-Glucosyl-6''-malonyl Genistein;2AUB85VT2K;CHEBI:80372;3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid;Malonyl genistin (constituent of soy isoflavones) [DSC];malonyl genistin;6''-Malonylgenistin;5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)hexopyranoside;Malonyl-genistin;6-O-Malonylgenistin;UNII-2AUB85VT2K;MEGxp0_000226;CHEMBL3426722;ACon0_001356;""6""""-O-Malonylgenistin, Free Acid"";DTXSID201316854;HY-N0917;CS-4241;MS-29612;Genistein-7-o-beta-D-glucosyl-6''-o-malonate;genistein 7-O-beta-D-glucoside 6''-O-malonate;Genistein 7-O-beta-d-glucoside-6''-O-malonate;Q27149379;GENISTEIN-7-O-.BETA.-D-GLUCOSYL-6''-O-MALONATE;5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside;PROPANEDIOIC ACID, 6'-ESTER WITH 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;Propanedioic acid, 6'-ester with 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;NCGC00385542-01"	518.106041	-1.2202800000000007	positive	nihnp	pluskal_nih_06P_A2_id
OMICQBVLCVRFGN-UHFFFAOYSA-N	OMICQBVLCVRFGN	COc1ccc(-c2cc(=O)c3ccccc3o2)cc1	COc1ccc(-c2cc(=O)c3ccccc3o2)cc1	4'-Methoxyflavone	4'-Methoxyflavone;4143-74-2;2-(4-methoxyphenyl)-4H-chromen-4-one;2-(4-methoxyphenyl)chromen-4-one;4H-1-Benzopyran-4-one, 2-(4-methoxyphenyl)-;4-Methoxy Flavone;2-(4-Methoxy-phenyl)-chromen-4-one;CHEMBL16312;SR-01000471678;4' methoxyflavone;2-(4-Methoxyphenyl)-4-benzopyrone;4''-methoxyflavone;EINECS 223-968-8;Flavone, 4'-methoxy;Spectrum_000114;Spectrum2_000774;Spectrum3_001269;Spectrum4_001629;Spectrum5_000417;CBMicro_029575;ChemDiv2_004185;Cambridge id 5324654;CBiol_000291;Oprea1_031095;Oprea1_274709;BSPBio_002838;KBioGR_002037;KBioSS_000554;SPECTRUM240958;cid_77793;MLS000863607;BIDD:ER0472;SCHEMBL311931;SPBio_000848;F0400-0028;MEGxp0_001873;DTXSID0063319;ACon1_002036;KBio2_000554;KBio2_003122;KBio2_005690;KBio3_002338;4l10;CHEBI:114194;HMS1380O05;HMS2271I03;2-(4-methoxyphenyl)-chromen-4-one;BDBM50310189;CCG-40164;ICCB2_000291;MFCD00016934;AKOS000603631;SDCCGMLS-0066544.P001;IDI1_002900;NCGC00095556-01;NCGC00095556-02;NCGC00095556-03;NCGC00178443-01;NCGC00178443-02;2-(4-methoxy-phenyl)-4H-chromen-4-one;2-(4-methoxyphenyl)-1-benzopyran-4-one;AS-56897;SMR000440756;BIM-0029447.P001;DB-116308;EU-0042497;FT-0733585;M2887;T72446;AD-310/30361023;SR-01000471678-1;SR-01000471678-3;BRD-K76337122-001-02-9;BRD-K76337122-001-03-7;Q27195318;A63;NCGC00095556-05	252.078644	3.097640000000002	positive	nihnp	pluskal_nih_06P_A3_id
YLHOHANRUSKHKO-YWVKMMECSA-N	YLHOHANRUSKHKO	CCCC(O)C(O)C1CC(OC)=CC(=O)O1	CCC[C@@H](O)[C@H](O)[C@@H]1CC(OC)=CC(=O)O1	LL P880 beta	LL P880 beta;7-Hydroxypestalotin;41164-59-4;(2S)-2-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one;(6S)-6-[(1S,2R)-1,2-Dihydroxypentyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one;Hydroxypestalotin, 7-;LL-P 880beta;LL-P880 beta;ACon1_002185;CHEBI:182009;NCGC00179744-01;6,7-Dihydroxy-3-methoxy-2-decen-5-olide;HY-130214;CS-0105786;BRD-K60073262-001-01-0;(6S*)-6-[(1S*,2R*)-1,2-Dihydroxypentyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one;NCGC00179744-02	230.115424	0.3540999999999999	positive	nihnp	pluskal_nih_06P_A3_id
HHKHTKJQFZNCGQ-APPZFPTMSA-N	HHKHTKJQFZNCGQ	CCCCC(O)C1OC(=O)C(C)=C1C(=O)O	CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O	NCGC00385545-01	NCGC00385545-01	228.099774	0.8640000000000001	negative	nihnp	pluskal_nih_06P_A3_id
WXULKGXQMWVWMP-XGICHPGQSA-N	WXULKGXQMWVWMP	CC=C(C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O	C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O	AKOS000276843	AKOS000276843;NCGC00385552-01![3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate;NCGC00385552-01	386.136553	3.1475400000000024	both	nihnp	pluskal_nih_06P_A3_id
VTZRTHPAURPVRE-UHFFFAOYSA-N	VTZRTHPAURPVRE	COc1c2oc3cccc(O)c3c(=O)c2ccc1O	COc1c2oc3cccc(O)c3c(=O)c2ccc1O	Buchanaxanthone	Buchanaxanthone;1,6-Dihydroxy-5-methoxyxanthone;1,6-Dihydroxy-5-methoxy-xanthen-9-one;NCGC00385584-01!1,6-dihydroxy-5-methoxyxanthen-9-one;NCGC00385584-01	258.052823	1.02182	negative	nihnp	pluskal_nih_06P_A3_id
ZJXVNNSMRGTDBI-UHFFFAOYSA-N	ZJXVNNSMRGTDBI	O=C(O)c1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	O=C(O)c1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	Emodic acid	Emodic acid;MLS000876948;NSC624610;4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid;SMR000440655;2-Anthracenecarboxylicacid, 9,10-dihydro-4,5,7-trihydroxy-9,10-dioxo-;4,5,7-trihydroxy-9,10-dioxo-2-anthracenecarboxylic acid;Spectrum_000189;SpecPlus_000784;Spectrum2_000421;Spectrum3_001129;Spectrum4_001974;Spectrum5_000645;4,5,7-Trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid;BSPBio_002597;KBioGR_002473;KBioSS_000669;DivK1c_006880;SPECTRUM1504060;SPBio_000402;CHEMBL290914;cid_361510;MEGxm0_000113;SCHEMBL5073407;ACon0_001437;ACon1_000410;CHEBI:93655;KBio1_001824;KBio2_000669;KBio2_003237;KBio2_005805;KBio3_002097;BDBM115127;HMS2267O14;CCG-38681;NSC-624610;SDCCGMLS-0066762.P001;NCGC00095847-01;NCGC00095847-02;NCGC00095847-03;4,5,7- trihydroxy-2-carboxyanthraquinone;HY-134000;CS-0136365;4,5,7-trihydroxyanthraquinone-2-carboxylic acid;BRD-K94841585-001-03-6;Q27165344;4,5,7-trihydroxy-9,10-diketo-anthracene-2-carboxylic acid;4,5,7-trihydroxy-9,10-dioxo-anthracene-2-carboxylic acid;4,5,7-Trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid;4,5,7-tris(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid;NCGC00095847-04	300.027003	-0.38378	negative	nihnp	pluskal_nih_06P_A4_id
JLSIEPYLSSNFSK-PWHKKFIBSA-N	JLSIEPYLSSNFSK	COc1ccc(C=CC(=O)OCC(O)COC(=O)C=Cc2ccc(O)cc2)cc1	COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1	MEGxp0_000628	MEGxp0_000628;NCGC00381296-01![2-hydroxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00381296-01	398.136553	1.5404600000000002	negative	nihnp	pluskal_nih_06P_A4_id
DBPWCIPDCMVUFT-UHFFFAOYSA-N	DBPWCIPDCMVUFT	C=C(C)C(O)C(OC)c1c2oc(=O)ccc2ccc1OC	C=C(C)C(O)C(OC)c1c2oc(=O)ccc2ccc1OC	Murracarpin	Murracarpin;120786-76-7;Albiflorin-3;DTXSID101347907;8-(2-hydroxy-1-methoxy-3-methylbut-3-enyl)-7-methoxychromen-2-one;NCGC00381298-01	290.115424	2.3804500000000006	positive	nihnp	pluskal_nih_06P_A4_id
LMEKIDFKWUPZGE-UHFFFAOYSA-N	LMEKIDFKWUPZGE	C=CC(C)(C)c1cc2c(O)c3c(OC(C)(C)C=C3)c(C(C)(C)C=C)c2oc1=O	C=CC(C)(C)c1cc2c(O)c3c(OC(C)(C)C=C3)c(C(C)(C)C=C)c2oc1=O	Clausarin	Clausarin;62770-67-6;5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one;CHEMBL158198;SCHEMBL3366447;DTXSID50211841;2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3,10-bis(1,1-dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-;NCGC00381299-01!5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one;NCGC00381299-01	380.198759	4.992520000000005	both	nihnp	pluskal_nih_06P_A4_id
GBRZTUJCDFSIHM-KRWDZBQOSA-N	GBRZTUJCDFSIHM	COc1c(CC=C(C)C)c(O)cc2c1CC(c1c(O)c(CC=C(C)C)c(O)cc1)CO2	COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2	Licoricidin	Licoricidin;30508-27-1;CHEBI:69082;929XTD20VK;4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-((R)-7-Hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl)-2-((E)-3-methyl-but-2-enyl)-benzene-1,3-diol;4-[7-Hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol;UNII-929XTD20VK;4-[(R)-7-Hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl]-2-((E)-3-methyl-but-2-enyl)-benzene-1,3-diol;LICORISOFLAVAN B;(+)-LICORICIDIN;4-[(3r)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2h-chromen-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol;CHEMBL1929043;SCHEMBL22704769;DTXSID30952821;HY-N3387;7-O-DEMETHYLLICORISOFLAVAN A;BDBM50172098;AKOS032949058;MS-27469;CS-0024069;C16986;A900360;Q27137421;2',4',7'-trihydroxy-5-methoxy-3',6-diisopentenyl-isoflavan;(R)-4-(7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)chroman-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol;1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-7-HYDROXY-5-METHOXY-6-(3-METHYL-2-BUTENYL)-2H-1-BENZOPYRAN-3-YL)-2-(3-METHYL-2-BUTENYL)-;4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chroman-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[7-Hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol;NCGC00385555-01	424.224974	3.0172100000000013	positive	nihnp	pluskal_nih_06P_A4_id
YLOZPZMPWNUOJV-DRASZATQSA-N	YLOZPZMPWNUOJV	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1OC1OC(CO)C(O)C(O)C1O	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	wogonin 7-O-glucoside	wogonin 7-O-glucoside;wogonin 7-O-beta-D-glucoside;CHEBI:182558;5-hydroxy-8-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00385561-01!5-hydroxy-8-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00385561-01	446.121297	-0.9428800000000004	both	nihnp	pluskal_nih_06P_A4_id
BWSFBLYFHGZBRQ-UHFFFAOYSA-N	BWSFBLYFHGZBRQ	CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O	CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O	DTXSID70873743	DTXSID70873743;4,4'-(3,5-Diacetoxyheptane-1,7-diyl)bispyrocatechol;4,4'-[3,5-Bis(acetyloxy)-1,7-heptanediyl]bis[1,2-benzenediol];NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate;915039-08-6;NCGC00385574-01	432.178418	1.3688399999999998	both	nihnp	pluskal_nih_06P_A4_id
GBEKAVKMYUMWQR-UHFFFAOYSA-N	GBEKAVKMYUMWQR	CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3	CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3	SCHEMBL2314224	SCHEMBL2314224;ACon1_002171;NCGC00179760-01;BRD-K91026924-001-01-1;NCGC00179760-02!4,5-dihydroxy-9,10-dioxo-3-propylanthracene-2-carboxylic acid;NCGC00179760-02	326.079038	1.2708199999999998	negative	nihnp	pluskal_nih_06P_A5_id
IWTNSIWIBPNECM-UHFFFAOYSA-N	IWTNSIWIBPNECM	CC(C)=CCc1cc2c(OCC3c4c(cc(O)cc4)OC23)c(CC=C(C)C)c1O	CC(C)=CCc1cc2c(OCC3c4c(cc(O)cc4)OC23)c(CC=C(C)C)c1O	2,4-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	2,4-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol;NCGC00347682-02	392.198759	3.656420000000003	missing	nihnp	pluskal_nih_06P_A5_id
DCZPAFXGNAJXHQ-UHFFFAOYSA-N	DCZPAFXGNAJXHQ	CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C	CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C	CHEBI:182424	CHEBI:182424;[6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate;NCGC00381301-01![6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate;NCGC00381301-01	526.277798	3.293400000000002	positive	nihnp	pluskal_nih_06P_A5_id
ZCDMPZRGEBDHMG-MHWRWJLKSA-N	ZCDMPZRGEBDHMG	CC(=O)OC1C(OC2C(C)OC(Oc3c(C(=O)CCc4ccc(O)cc4)c(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3)C(OC(=O)C=Cc3ccc(O)cc3)C2O)OC(C)C(O)C1O	CC(=O)OC1C(OC2C(C)OC(Oc3c(C(=O)CCc4ccc(O)cc4)c(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O	NCGC00381302-01![5-(3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-[4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-4-hydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	NCGC00381302-01![5-(3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-[4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-4-hydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00381302-01	1032.347453	-3.307389999999987	both	nihnp	pluskal_nih_06P_A5_id
FKMASXTUONWHBB-UHFFFAOYSA-N	FKMASXTUONWHBB	CC(O)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(O)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate	[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate;CHEBI:181286;NCGC00384835-02	494.178812	-2.065539999999997	both	nihnp	pluskal_nih_06P_A5_id
IKUQEFGEUOOPGY-QSDFBURQSA-N	IKUQEFGEUOOPGY	COc1c(OC2OC(CO)C(O)C(O)C2O)c(OC)c2oc(=O)ccc2c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1	Calycanthoside	Calycanthoside;483-91-0;ISOFRAXIDIN-7-GLUCOSIDE;Isofraxidin 7-O-beta-D-Glucoside;X9UV2YMM9C;Isofraxidin beta-D-glucoside;6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;6,8-Dimethoxy-7-(beta-D-glucopyranosyloxy)coumarin;2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6,8-dimethoxy-;7-(beta-D-Glucopyranosyloxy)-6,8-dimethoxy-2H-1-benzopyran-2-one;Isofraxidin glucoside;UNII-X9UV2YMM9C;DTXSID001031715;HY-N3524;AKOS032961731;CS-0023735;E88638;Q17324754;NCGC00385567-01!6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;NCGC00385567-01	384.105647	-1.926859999999998	negative	nihnp	pluskal_nih_06P_A5_id
VPZJYBYUQWBRKZ-SDDRHHMPSA-N	VPZJYBYUQWBRKZ	CC(C)CCCCC(O)C1CC(CO)OC1=O	CC(C)CCCC[C@@H](O)[C@@H]1C[C@@H](CO)OC1=O	NCGC00385568-01	NCGC00385568-01	244.167459	1.4876999999999998	negative	nihnp	pluskal_nih_06P_A5_id
FGICJBJKUKFFSF-AATRIKPKSA-N	FGICJBJKUKFFSF	CC(C)=CC(C)CC(C)C=CC(=O)O	CC(C)=CC(C)CC(C)/C=C/C(=O)O	NCGC00385591-01	NCGC00385591-01	196.14633	3.255700000000001	missing	nihnp	pluskal_nih_06P_A5_id
ACYXDIZTQDLTCB-UVIKLTKHSA-N	ACYXDIZTQDLTCB	O=C(C=Cc1cc(O)c(O)cc1)OC(C(=O)O)C(O)(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](C(=O)O)[C@](O)(Cc1cc(O)c(O)cc1)C(=O)O	Fukinolic acid	Fukinolic acid;50982-40-6;(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid;OLL8DU5J30;Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-2-hydroxy-, (2R,3S)-;UNII-OLL8DU5J30;CHEMBL487192;MEGxp0_000157;SCHEMBL18371556;ACon1_000044;CHEBI:177596;DTXSID401317189;NCGC00168846-01;Q27285721;(2R,3S)-2-(3,4-Dihydroxybenzyl)-3-(((2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl)oxy)-2-hydroxysuccinic acid;BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-3-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-2-HYDROXY-, (2R,3S)-;BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-2-HYDROXY-, (S-(R*,S*-(E)))-;NCGC00168846-02!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid;NCGC00168846-02	434.084911	-1.3820600000000005	both	nihnp	pluskal_nih_06P_A6_id
ATDWJOOPFDQZNK-UHFFFAOYSA-N	ATDWJOOPFDQZNK	CC(=O)NCCc1ccc(O)cc1	CC(=O)NCCc1ccc(O)cc1	N-Acetyltyramine	N-Acetyltyramine;1202-66-0;N-(4-Hydroxyphenethyl)acetamide;N-[2-(4-Hydroxyphenyl)ethyl]acetamide;N-Acetyl tyramine;N-(p-Hydroxyphenethyl)acetamide;N-(2-(4-Hydroxyphenyl)ethyl)acetamide;GNF-PF-5230;Acetyltyramine, N-;Acetamide, N-[2-(4-hydroxyphenyl)ethyl]-;MFCD01670887;BZB50E9QVY;CHEMBL152117;Acetamide, N-(2-(4-hydroxyphenyl)ethyl)-;Acetamide, N-(p-hydroxyphenethyl)-;UNII-BZB50E9QVY;BRN 2096467;N-Acetyl-tyramine;TYRAMINE, N-ACETYL;4-13-00-01794 (Beilstein Handbook Reference);MLS000877027;SCHEMBL734658;4-(2-acetamino-ethyl)-phenol;MEGxm0_000183;ACon1_000453;AMY5135;DTXSID60152731;N-(p-Hydroxyphenethyl) acetamide;CHEBI:125610;N-(4-hydroxyphenylethyl)acetamide;HMS2269F23;BAA20266;BDBM50136842;ZB0388;AKOS010245572;N-[2-(4-hydroxyphenyl)ethylacetamide;DS-3568;N-(4-Hydroxyphenethyl)acetamide, 95%;NCGC00169064-01;SMR000440653;SY103177;N-[2-(4-Hydroxyphenyl)ethyl]acetamide #;HY-120504;N-[2-(4-Hydroxy-phenyl)-ethyl]-acetamide;N-Acetyltyramine, >=95% (LC/MS-ELSD);CS-0078197;FT-0693682;Y10620;A892285;BRD-K65981456-001-01-5;Q27216226;NCGC00169064-02	179.094629	0.55368	positive	nihnp	pluskal_nih_06P_A6_id
KRFBMPVGAYGGJE-UHFFFAOYSA-N	KRFBMPVGAYGGJE	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1	Nevadensin	Nevadensin;Lysionotin;152743-19-6;10176-66-6;Ethoxychelerythrine;Lysionatin;5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one;CHEBI:7545;4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-;nebadensin;Nevadensin A;5,7-Dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one;CHEMBL312073;MEGxp0_001862;SCHEMBL2178589;ACon0_001112;ACon1_000159;BDBM84985;DTXSID40144174;HY-N1377;LMPK12111442;s3877;AKOS030529142;CCG-267965;DS-3279;5,7-hydroxy-4',6,8-trimethoxyflavone;NCGC00180824-01;5,7-dihydroxy-6,8,4'-trimethoxyflavone;AC-34708;CS-0016793;FT-0697734;flavone, 5,7-dihydroxy-4',6,8-trimethoxy-;A14847;BRD-K52406168-001-01-7;Q27107527;5,7-Dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one;NCGC00180824-02	344.089603	0.6763999999999999	positive	nihnp	pluskal_nih_06P_A6_id
RYJWSNUDETVRFF-FARCUNLSSA-N	RYJWSNUDETVRFF	CC(O)C=CC1OC(=O)CC1Nc1ccc(C=O)cc1	CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C=O)cc1	Obscurolide A2	Obscurolide A2;144398-00-5;4-[[2-[(E)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzaldehyde;Obscurolide-A2;MLS000876766;MEGxm0_000488;CHEMBL1524556;ACon0_000514;Benzaldehyde, 4-((tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl)amino)-;HMS2268G11;NSC657963;BS-1067;NSC-657963;NCGC00244969-01;SMR000440587;5-(3-Hydroxy-1-butenyl)-4-[(4-formylphenyl)amino]tetrahydro-2-furanone;4-[[2-[(E)-3-hydroxybut-1-enyl]-5-oxo-tetrahydrofuran-3-yl]amino]benzaldehyde;NCGC00244969-01!4-[[2-[(E)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzaldehyde	275.115758	1.09678	negative	nihnp	pluskal_nih_06P_A6_id
GMXMKSFJQLFOSO-UHFFFAOYSA-N	GMXMKSFJQLFOSO	COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1	COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1	Malabaricano	Malabaricano;Fragransin A2;112652-46-7;4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol;Calophyllin;Malabaricanol;83198-63-4;Tetrahydrofuroguaiacin A;(2a,3b,4b,5a)-form;SCHEMBL13506165;CHEBI:174641;4,4'-Dihydroxy-3,3'-dimethoxy-7,7'-epoxylignan;2,5-Bis(3-methoxy-4-hydroxyphenyl)-3,4-dimethyltetrahydrofuran;NCGC00347364-02	344.162374	2.24074	positive	nihnp	pluskal_nih_06P_A6_id
PTBQWWHUOMDVFS-UHFFFAOYSA-N	PTBQWWHUOMDVFS	CCCC(=O)c1c(OC)cc(O)c(CCO)c1O	CCCC(=O)c1c(OC)cc(O)c(CCO)c1O	Phomalone	Phomalone;159768-89-5;1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]butan-1-one;1-(2,4-Dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl)butan-1-one;DTXSID10166722;CHEBI:182590;Phomalone, >=95% (LC/MS-UV);1-Butanone, 1-(2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl)-;NCGC00381307-01	254.115424	0.1273499999999999	both	nihnp	pluskal_nih_06P_A6_id
XPXCWUPURKUWHC-UHFFFAOYSA-N	XPXCWUPURKUWHC	CC(C)CC(=O)CC(C)C1CC=C(C(=O)O)CC1	CC(C)CC(=O)CC(C)C1CC=C(C(=O)O)CC1	17844-07-4	17844-07-4;DTXSID00939083;1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxohexyl)-;4-(1,5-Dimethyl-3-oxohexyl)-1-cyclohexene-1-carboxylic acid;4-(1,5-Dimethyl-3-oxohexyl)-1-cyclohexene-1-carboxylic acid #;4-(6-methyl-4-oxoheptan-2-yl)cyclohex-1-ene-1-carboxylic acid;NCGC00385573-01	252.172545	3.438900000000002	missing	nihnp	pluskal_nih_06P_A6_id
VJZZZWSIXXKVQZ-UHFFFAOYSA-N	VJZZZWSIXXKVQZ	C=C(C)C(O)Cc1c2oc(-c3c(O)cc(O)cc3)c(CC=C(C)C)c(=O)c2c(O)cc1O	C=C(C)C(O)Cc1c2oc(-c3c(O)cc(O)cc3)c(CC=C(C)C)c(=O)c2c(O)cc1O	CHEMBL4463045	CHEMBL4463045;NCGC00385580-01!2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3-(3-methylbut-2-enyl)chromen-4-one;NCGC00385580-01	438.167853	2.4029900000000004	both	nihnp	pluskal_nih_06P_A6_id
CRSFLLTWRCYNNX-QBNNUVSCSA-N	CRSFLLTWRCYNNX	COc1c(O)c(OC2OC(CO)C(O)C(O)C2O)c2oc(=O)ccc2c1	COc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(=O)ccc2c1	Fraxin	Fraxin;524-30-1;paviin;Fraxetin-8-O-glucoside;Fraxoside;FRAXINE;2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-;V7M270Y072;8-(beta-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one;MFCD00010093;2H-1-Benzopyran-2-one, 8-(.beta.-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-;UNII-V7M270Y072;7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;EINECS 208-355-5;FRAXIN [MI];Fraxin, analytical standard;FRAXETOL 8-GLUCOSIDE;MLS002473090;fraxetin-8-O-beta-D-glucoside;CHEBI:5170;CHEMBL293864;MEGxp0_000484;SCHEMBL1227439;ACon1_000325;DTXSID30200410;fraxetin-8-beta-D-glucopyranoside;HMS2225L24;HY-N0579;fraxetin-8-O-beta-D-glucopyranoside;BDBM50428429;s9296;AKOS037514646;CCG-268292;NCGC00169184-01;7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one;AC-34583;AS-77295;SMR001397192;FRAXETIN 8-.BETA.-D-GLUCOPYRANOSIDE;CS-0009114;Q-100594;Q1452081;BRD-K31984062-001-01-6;8-(beta-d-glucopyranosyloxy)-7-hydroxy-6-methoxycoumarin;7,8-DIHYDROXY-6-METHOXYCOUMARIN 8-.BETA.-D-GLUCOPYRANOSIDE;7-hydroxy-6-methoxy-2-oxo-2H-chromen-8-yl beta-D-glucopyranoside;METHYL3,3,3-TRIFLUORO-2-[2,2,2-TRIFLUORO-ACETYLIMINO]PROPIONATE;7-Hydroxy-6-methoxy-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one;7-hydroxy-6-methoxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one;NCGC00169184-02	370.089997	-2.2298599999999986	both	nihnp	pluskal_nih_06P_A7_id
KAFSORTZFREQSQ-UHFFFAOYSA-N	KAFSORTZFREQSQ	CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O	CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O	ACon1_001798	ACon1_001798;NCGC00180129-01;BRD-A83044045-001-01-0;NCGC00180129-02!5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one;NCGC00180129-02	578.163556	-2.758089999999998	both	nihnp	pluskal_nih_06P_A7_id
JMRJLJOBHHWYIV-UHFFFAOYSA-N	JMRJLJOBHHWYIV	CC(O)C(O)(C(=O)OCc1c(NC(=O)CCC(N)C(=O)O)ccc(O)c1)C(C)O	CC(O)C(O)(C(=O)OCc1c(NC(=O)CCC(N)C(=O)O)ccc(O)c1)C(C)O	2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid	2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid;NCGC00347525-03	414.16383	-1.839029999999997	both	nihnp	pluskal_nih_06P_A7_id
AKKVGSBMNDOALT-DTFJXKMKSA-N	AKKVGSBMNDOALT	CC(=O)OC1C(O)C(C)OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)OC(C(=O)O)C(O)C2O)C1O	CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@@H]1O	NCGC00381310-01!(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid	NCGC00381310-01!(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;NCGC00381310-01	650.1483	-2.4877899999999964	positive	nihnp	pluskal_nih_06P_A7_id
CITFYDYEWQIEPX-VQTJNVASSA-N	CITFYDYEWQIEPX	CC(C)=CCOc1cc(O)c2C(=O)C(O)C(c3ccc(O)cc3)Oc2c1	CC(C)=CCOc1cc(O)c2C(=O)[C@H](O)[C@@H](c3ccc(O)cc3)Oc2c1	7-Prenyloxyaromadendrin	7-Prenyloxyaromadendrin;MEGxp0_001833;HY-N7611;MS-25578;CS-0134788;78876-50-3;NCGC00385547-01!(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one;NCGC00385547-01	356.125988	1.16104	missing	nihnp	pluskal_nih_06P_A7_id
MUPQSGHACLOUTE-PARKKQJRSA-N	MUPQSGHACLOUTE	C=CC(CCCCC)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	C=CC(CCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:182041	CHEBI:182041;(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-oct-1-en-3-yloxyoxane-3,4,5-triol;NCGC00385558-01!(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-oct-1-en-3-yloxyoxane-3,4,5-triol;NCGC00385558-01	422.215197	-1.5972999999999973	both	nihnp	pluskal_nih_06P_A7_id
NUVIRDWXIBOJTE-LUTQBAROSA-N	NUVIRDWXIBOJTE	O=C(OCC1OCC(O)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1	Ginnalin B	Ginnalin B;CHEMBL1933678;SCHEMBL15389467;6-O-galloyl-1,5-anhydro-d-glucitol;NCGC00385559-01	316.079432	-3.000239999999999	negative	nihnp	pluskal_nih_06P_A7_id
XCYFMYRAJQOAQT-UHFFFAOYSA-N	XCYFMYRAJQOAQT	CCC(C)C(O)C(=O)OC1CC2C(C)(C)C(OC(C)=O)CC(OC(C)=O)C2(C)C2CC(OC(C)=O)C3(C)C(=CCC3c3cocc3)C12C	CCC(C)C(O)C(=O)OC1CC2C(C)(C)C(OC(C)=O)CC(OC(C)=O)C2(C)C2CC(OC(C)=O)C3(C)C(=CCC3c3cocc3)C12C	NCGC00385571-01![1,3,12-triacetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-hydroxy-3-methylpentanoate	NCGC00385571-01![1,3,12-triacetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-hydroxy-3-methylpentanoate;NCGC00385571-01	670.371698	6.241090000000007	missing	nihnp	pluskal_nih_06P_A7_id
RRHCDWLSHIIIIT-WZUFQYTHSA-N	RRHCDWLSHIIIIT	CC=C(C)C(=O)OC1Cc2c3oc(=O)ccc3ccc2OC1(C)C	C/C=C(/C)C(=O)OC1Cc2c3oc(=O)ccc3ccc2OC1(C)C	MLS000863586	MLS000863586;MEGxp0_001556;CHEMBL1321343;SCHEMBL14523891;ACon1_002034;REGID_for_CID_5315334;HMS2267C16;AKOS003601317;NCGC00095690-01;NCGC00095690-02;SMR000440744;SR-01000204693;SR-01000204693-1;BRD-A23075890-001-01-3;8,8-DIMETHYL-2-OXO-9,10-DIHYDRO-2H,8H-PYRANO(2,3-F)CHROMEN-9-YL 2-ME-2-BUTENOATE;NCGC00095690-03!(8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl) (Z)-2-methylbut-2-enoate;NCGC00095690-03	328.131074	3.3388500000000025	positive	nihnp	pluskal_nih_06P_A8_id
JWESWEUFMKPWPH-UHFFFAOYSA-N	JWESWEUFMKPWPH	CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O	CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O	ACon1_001722	ACon1_001722;CHEBI:139408;NCGC00180206-01;BRD-A42688243-001-01-4;5-Hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one;NCGC00180206-02!5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one;NCGC00180206-02	578.163556	-2.745179999999998	both	nihnp	pluskal_nih_06P_A8_id
XMKCCNYPWIGJAO-UHFFFAOYSA-N	XMKCCNYPWIGJAO	O=C1C=CC2(Oc3c4c(cccc4ccc3)O2)C23OC12C(O)C=CC3O	O=C1C=CC2(Oc3c4c(cccc4ccc3)O2)C23OC12C(O)C=CC3O	NCGC00381311-01!	NCGC00381311-01!;NCGC00381311-01	350.079038	-0.1076399999999998	missing	nihnp	pluskal_nih_06P_A8_id
JEFDYMSGEDIFOV-UHFFFAOYSA-N	JEFDYMSGEDIFOV	Oc1cc(O)cc(CCCCCCCCCCc2cc(O)cc(O)c2)c1	Oc1cc(O)cc(CCCCCCCCCCc2cc(O)cc(O)c2)c1	NCGC00381312-01!5-[10-(3,5-dihydroxyphenyl)decyl]benzene-1,3-diol	NCGC00381312-01!5-[10-(3,5-dihydroxyphenyl)decyl]benzene-1,3-diol;NCGC00381312-01	358.214409	3.455940000000002	negative	nihnp	pluskal_nih_06P_A8_id
BENIATCKWZLKMA-UHFFFAOYSA-N	BENIATCKWZLKMA	CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC	CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC	NCGC00381314-01![3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-acetyloxy-3-methylpentanoate	NCGC00381314-01![3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-acetyloxy-3-methylpentanoate;NCGC00381314-01	680.361921	0.817000000000004	both	nihnp	pluskal_nih_06P_A8_id
LCDBRGPJMWXDGF-ONEGZZNKSA-N	LCDBRGPJMWXDGF	CC=CCCCCC(=O)C(C)C(=O)N1CCCC1CO	C/C=C/CCCCC(=O)C(C)C(=O)N1CCCC1CO	CHEBI:182850	CHEBI:182850;(E)-1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione;NCGC00381317-01!(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione;NCGC00381317-01	281.199094	2.3114000000000003	positive	nihnp	pluskal_nih_06P_A8_id
BEPGTHDUUROBHM-UHFFFAOYSA-N	BEPGTHDUUROBHM	CC(C)=CCn1cnc(N)c2ncnc-21	CC(C)=CCn1cnc(N)c2ncnc-21	NCGC00179816-02	NCGC00179816-02	203.117095	0.5656700000000002	positive	nihnp	pluskal_nih_06P_A9_id
GYCHRCQMZRMPJA-UHFFFAOYSA-N	GYCHRCQMZRMPJA	Cc1cc2c(c(O)c1)C(c1c(O)cccc1O)OC2=O	Cc1cc2c(c(O)c1)C(c1c(O)cccc1O)OC2=O	ACon1_001828	ACon1_001828;NCGC00180098-01;BRD-A65109652-001-01-7;3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one;NCGC00180098-02	272.068473	0.7655499999999997	negative	nihnp	pluskal_nih_06P_A9_id
XHFZCGJKWBSHAG-UHFFFAOYSA-N	XHFZCGJKWBSHAG	CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC	CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC	NCGC00381318-01![3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate	NCGC00381318-01![3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate;NCGC00381318-01	638.351356	0.2462000000000037	both	nihnp	pluskal_nih_06P_A9_id
MYIUHDZRMLFLNJ-UHFFFAOYSA-N	MYIUHDZRMLFLNJ	O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1	O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1	NCGC00381321-01!3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one	NCGC00381321-01!3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one;NCGC00381321-01	704.17412	-2.656639999999996	negative	nihnp	pluskal_nih_06P_A9_id
PAUVEHXCLNBAPG-UHFFFAOYSA-N	PAUVEHXCLNBAPG	O=C1c2c(O)cc(O)cc2OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2(O)c1ccc(O)cc1	O=C1c2c(O)cc(O)cc2OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2(O)c1ccc(O)cc1	NCGC00381322-01!3',4,5',6,8'-pentahydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-3-one	NCGC00381322-01!3',4,5',6,8'-pentahydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-3-one;NCGC00381322-01	558.116212	-1.0128300000000006	both	nihnp	pluskal_nih_06P_A9_id
PHCDULUANYZTRK-RMTFUQJTSA-N	PHCDULUANYZTRK	CC=CC=C(C)C(=O)NC(CO)C(C)(O)CC	C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC	CHEBI:182554	CHEBI:182554;(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide;NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide;NCGC00385536-01	241.167794	1.1468999999999998	both	nihnp	pluskal_nih_06P_A9_id
XIGBBPQAXHSVSN-UHFFFAOYSA-N	XIGBBPQAXHSVSN	CCCCCCCCCc1cc(=O)c2ccccc2n1C	CCCCCCCCCc1cc(=O)c2ccccc2n1C	1-Methyl-2-nonylquinolin-4(1H)-one	"1-Methyl-2-nonylquinolin-4(1H)-one;68353-24-2;1-METHYL-2-NONYLQUINOLIN-4-ONE;1-methyl-2-nonyl-4(1h)-quinolinone;1-Methyl-2-nonyl-4-quinolinone;1-Methyl-2-nonyl-4(1H)-quinolone;""1-Methyl-2-nonyl-4(1H)-quinolinone; 1-Methyl-2-n-nonyl-4(1H) quinolone; 1-Methyl-2-nonyl-4(1H)-quinolone"";DTXSID90553439;CHEBI:174025;AKOS025288422;DA-31699;FT-0726141;1-methyl-2-nonyl-1,4-dihydroquinolin-4-one;E88695;NCGC00385599-01!1-methyl-2-nonylquinolin-4-one;NCGC00385599-01"	285.209264	5.248360000000006	positive	nihnp	pluskal_nih_06P_A9_id
RIPKCRCUFJSKKD-UHFFFAOYSA-N	RIPKCRCUFJSKKD	CC(=O)OC1CCC2(C)C(COc3cc4c(cc3)ccc(=O)o4)C(C)(O)CCC2C1(C)C	CC(=O)OC1CCC2(C)C(COc3cc4c(cc3)ccc(=O)o4)C(C)(O)CCC2C1(C)C	3-O-Acetylepisamarcandin	3-O-Acetylepisamarcandin;[6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate;61490-18-4;Oprea1_566144;MLS000566510;CHEMBL1478000;SCHEMBL17305077;CHEBI:175560;HMS2182M23;AKOS000730694;AKOS030483389;SMR000174097;AB00535505-07;Acetic acid 6-hydroxy-1,1,4a,6-tetramethyl-5-(2-oxo-2H-chromen-7-yloxymethyl)-decahydro-naphthalen-2-yl ester;NCGC00270979-03![6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate;NCGC00270979-03	442.235539	4.716060000000004	both	nihnp	pluskal_nih_06P_A10_id
LWOXGQKLDYQLMZ-ZZXKWVIFSA-N	LWOXGQKLDYQLMZ	O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O	[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate	[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate;CHEBI:189461;6-o-[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]-1-o-(3,4,5-trihydroxybenzoyl)hexopyranose;NCGC00381325-01	478.111126	-2.22906	both	nihnp	pluskal_nih_06P_A10_id
MWQNJZWBEFUBNW-UHFFFAOYSA-N	MWQNJZWBEFUBNW	CC1CC2C(O)CCC2(O)C(=O)O1	CC1CC2C(O)CCC2(O)C(=O)O1	NCGC00385581-01	NCGC00385581-01	186.089209	-0.1762	missing	nihnp	pluskal_nih_06P_A10_id
MTTKHXWBJPJKFK-BVIRMROOSA-N	MTTKHXWBJPJKFK	CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CC(O)C45CC35CCC12C	CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CC[C@@]2(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CC(O)[C@@]45C[C@@]35CC[C@]12C	NCGC00385582-01!	NCGC00385582-01!;NCGC00385582-01	1110.582204	-3.787999999999979	negative	nihnp	pluskal_nih_06P_A10_id
WUGDTLGNIVJAFV-UHFFFAOYSA-N	WUGDTLGNIVJAFV	CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	NCGC00385587-01![3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butan-2-yl] 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate	NCGC00385587-01![3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butan-2-yl] 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate;NCGC00385587-01	744.262935	-1.400759999999997	both	nihnp	pluskal_nih_06P_A10_id
FVQOMEDMFUMIMO-UTZHSPHRSA-N	FVQOMEDMFUMIMO	O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2)C1OC1OC(CO)C(O)C(O)C1O	O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Taxifolin-3-glucoside	Taxifolin-3-glucoside;Dihydroquercetin 3-glucoside;Dihydroquercetin-3 o-glucoside;27297-45-6;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-;9Y2629204W;UNII-9Y2629204W;(+)-Glucodistylin;Glucopyranoside, taxifolin-3, beta-d;Taxifolin 3-O-beta-D-glucopyranoside;(2R,3R)-(+/-)-Taxifolin 3-glucoside;2R,3R-Dihydroquercetin 3-O-beta-D-glucoside;(2R,3R)-(+)-Glucodistylin;CHEMBL2332678;DTXSID80181740;Flavanone, 3,3',4',5,7-pentahydroxy-, 3-beta-D-glucopyranoside;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-2,3-dihydro-5,7-dihydroxy-, (2R-trans)-;(2R,3R)-(+)-TAXIFOLIN 3-GLUCOSIDE;GLUCOPYRANOSIDE, TAXIFOLIN-3, .BETA.-D;TAXIFOLIN 3-O-.BETA.-D-GLUCOPYRANOSIDE;Q27273370;2R,3R-DIHYDROQUERCETIN 3-O-.BETA.-D-GLUCOSIDE;FLAVANONE, 3,3',4',5,7-PENTAHYDROXY-, 3-.BETA.-D-GLUCOPYRANOSIDE;(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one;4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-5,7-DIHYDROXY-, (2R,3R)-;4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-5,7-DIHYDROXY-, (2R-TRANS)-;NCGC00385598-01!(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one;NCGC00385598-01	466.111126	-3.4109699999999994	negative	nihnp	pluskal_nih_06P_A10_id
IRSFLDGTOHBADP-UHFFFAOYSA-N	IRSFLDGTOHBADP	CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	EMBELIN	"EMBELIN;550-24-3;Embelic acid;2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione;Emberine;2,5-Dihydroxy-3-undecyl-1,4-benzoquinone;2,5-Dihydroxy-3-undecyl-p-benzoquinone;2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione;NSC 91874;CHEBI:4778;NSC91874;SHC6U8F5ER;p-Benzoquinone, 2,5-dihydroxy-3-undecyl-;NSC-91874;SR-01000597536;EINECS 208-979-8;UNII-SHC6U8F5ER;BRN 1885786;Embeliaquinone;MFCD00016369;2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl-;Spectrum_001513;Tocris-2156;SpecPlus_000501;EMBELIN [MI];Spectrum3_001931;Spectrum4_001760;Spectrum5_000620;BSPBio_003531;KBioGR_002240;KBioSS_001993;4-08-00-02769 (Beilstein Handbook Reference);MLS000563189;BIDD:ER0529;DivK1c_006597;SCHEMBL148744;SPECTRUM1504074;CHEMBL221137;GTPL11209;KBio1_001541;KBio2_001993;KBio2_004561;KBio2_007129;KBio3_002783;DTXSID80203537;HMS1922B07;HMS2271A03;HMS3268N13;HMS3413I11;HMS3652J16;HMS3677I11;BCP31134;TNP00137;BDBM50078850;CCG-39906;Embelin, >=98% (HPLC), powder;HSCI1_000123;AKOS016010144;CS-1879;p-Benzoquinone,5-dihydroxy-3-undecyl-;SDCCGMLS-0066817.P001;2,4-dione, 2,5-dihydroxy-3-undecyl-;NCGC00017248-01;NCGC00017248-02;NCGC00017248-03;NCGC00017248-04;NCGC00017248-05;NCGC00017248-06;NCGC00017248-07;NCGC00017248-08;NCGC00017248-10;NCGC00025359-01;NCGC00025359-02;NCGC00025359-03;NCGC00025359-04;NCGC00025359-05;AC-34763;AS-55903;BP-25395;HY-17473;NCI60_042031;SMR000470851;2,5-Dihydroxy-3-undecyl-[1,4]benzoquinone;FT-0712499;S7025;SW219508-1;A830443;SR-01000597536-1;SR-01000597536-3;Q27068169;""Embelic acid;2,5-Dihydroxy-3-undecyl-1,4-benzoquinone"";""Embelic acid; Emberine; NSC 91874; NSC91874; NSC 91874"";NCGC00017248-12!2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione;NCGC00017248-12"	294.183109	4.313100000000002	negative	nihnp	pluskal_nih_06P_A11_id
NPOAOTPXWNWTSH-UHFFFAOYSA-N	NPOAOTPXWNWTSH	CC(O)(CC(=O)O)CC(=O)O	CC(O)(CC(=O)O)CC(=O)O	MEGLUTOL	"MEGLUTOL;3-Hydroxy-3-methylglutaric acid;503-49-1;3-Hydroxy-3-methylpentanedioic acid;Dicrotalic acid;Lipoglutaren;Medroglutaric acid;Pentanedioic acid, 3-hydroxy-3-methyl-;HMGA;beta-Hydroxy-beta-methylglutaric acid;3-hydroxy-3-methyl-glutaric acid;CB 337;Meglutolum;Meglutol [USAN:INN];CB-337;Meglutolum [INN-Latin];3-Hydroxy-3-methylglutarate;Glutaric acid, 3-hydroxy-3-methyl-;3-Hydorxy-3-methylglutaric acid;3-Hydroxymethylglutarate;NSC-361411;CLA99KCD53;CHEMBL50444;HMG;CHEBI:16831;(S)-Meglutol;""Dicrotalic acid;3-Hydroxy-3-methylglutaric acid"";(S)-3-Hydroxy-3-methylglutaric acid;EINECS 207-971-1;UNII-CLA99KCD53;NSC 361411;BRN 1769194;Dicrotalate;3-Hydroxy-3-methylglutaricAcid;beta-Hydroxy-beta-Methylglutarate;MFCD00002712;MEGLUTOL [USAN];Meglutol (USAN/INN);MEGLUTOL [INN];MEGLUTOL [MI];MEGLUTOL [MART.];bmse000335;b-Hydroxy-b-methylglutarate;3-Methyl-3-hydroxyglutarate;SCHEMBL28443;4-03-00-01166 (Beilstein Handbook Reference);MLS001066390;b-Hydroxy-b-methylglutaric acid;GTPL2960;MEGxp0_001907;3-Methyl-3-hydroxyglutaric acid;ACon1_000502;DTXSID90198304;3-hydroxy-3-methyl glutaric acid;HMS3264B09;Pharmakon1600-01506183;HY-B1189;3-HYDROXY-3-METHYLPENTANE-1;BDBM50160720;NSC361411;NSC760412;AKOS000280741;CCG-213633;CS-4798;DB04377;NSC-760412;NCGC00169018-01;AS-63885;GLUTARIC ACID, BETA-HYDROXY METHYL;SMR000471861;3-Hydroxy-3-methylglutaric acid, >=95%;3-Hydroxy-3-methylpentane-1,5-dioic Acid;DB-071173;FT-0669836;H0436;C03761;D04897;F17049;AB00698060_04;A871595;Q524670;SR-01000763754;SR-01000763754-2;A90FC159-16ED-49CA-9A7F-D90B0A5B3EBC;3-Hydroxy-3-methylglutaric acid, purum, >=95.0% (GC);""3-Hydroxy-3-methylpentanedioic acid; Dicrotalic acid; Meglutol"";NCGC00169018-03"	162.052823	-0.3132	negative	nihnp	pluskal_nih_06P_A11_id
PLAPMLGJVGLZOV-UHFFFAOYSA-N	PLAPMLGJVGLZOV	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O	Luteolin-8-C-glucoside	Luteolin-8-C-glucoside;8-glucosylluteolin;Luteolin 8-glucoside;Luteolin-8-glucoside;Luteolin 8-C-beta-D-glucopyranoside;NSC-133101;HOMO-ORIENTIN;8-.beta.-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone;8-b-D-Glucopyranosylluteolin;ACon1_002355;HMS3357L15;BCP31186;Lutexin pound>>Luteolin-8-glucoside;NSC133101;NCGC00169924-01;FT-0630542;8-b-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone;BRD-A96900274-001-01-0;NCGC00169924-02	448.100561	-2.0156000000000005	both	nihnp	pluskal_nih_06P_A11_id
ZTHLHHDJRXJGRX-UHFFFAOYSA-N	ZTHLHHDJRXJGRX	COc1c(O)c(O)c2c(=O)cc(-c3ccccc3)oc2c1	COc1c(O)c(O)c2c(=O)cc(-c3ccccc3)oc2c1	Negletein	"Negletein;29550-13-8;5,6-Dihydroxy-7-methoxyflavone;Baicalein-7-methylether;5,6-Dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one;7-O-Methylbaicalein;4H-1-Benzopyran-4-one, 5,6-dihydroxy-7-methoxy-2-phenyl-;5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one;CHEMBL296800;ST055981;5,6-Dihydroxy-7-methoxy-2-phenyl-chromen-4-one;SCHEMBL718970;5,6-dihydroxy-7-methoxy-2-phenyl-1-benzopyran-4-one;DTXSID50183736;CHEBI:190121;BCP33551;HY-N4285;BDBM50212750;LMPK12111097;MFCD00017458;AKOS024282370;MS-24037;DB-047599;CS-0032637;FT-0619824;E80605;A819959;""5,6-Dihydroxy-7-methoxyflavone;7-O-Methylbaicalein"";7-methoxy-5,6-bis(oxidanyl)-2-phenyl-chromen-4-one;NCGC00385058-01!5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one;NCGC00385058-01"	284.068473	1.5840199999999995	positive	nihnp	pluskal_nih_06P_A11_id
ZGVGUTOTMNVHSX-UHFFFAOYSA-N	ZGVGUTOTMNVHSX	O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	Chrysin 6-C-glucoside 8-C-arabinoside	Chrysin 6-C-glucoside 8-C-arabinoside;185145-34-0;5,7-DIHYDROXY-2-PHENYL-6-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-8-(3,4,5-TRIHYDROXYOXAN-2-YL)CHROMEN-4-ONE;NCGC00385059-01	548.152991	-2.40269	both	nihnp	pluskal_nih_06P_A11_id
KICOQGUOSKQVSW-YPOGWSRFSA-N	KICOQGUOSKQVSW	CC(C)=CCC(=O)C(C)=CCCC(C)=CCCc1cocc1	CC(C)=CCC(=O)/C(C)=C/CC/C(C)=C/CCc1cocc1	MEGxp0_001533	MEGxp0_001533;NCGC00385537-01!(6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,6,10-trien-5-one;NCGC00385537-01	300.20893	5.755690000000006	missing	nihnp	pluskal_nih_06P_A11_id
WRPFBSLWEKZESU-UHFFFAOYSA-N	WRPFBSLWEKZESU	COc1c2oc3ccccc3c(=O)c2ccc1O	COc1c2oc3ccccc3c(=O)c2ccc1O	3-Hydroxy-4-methoxyxanthone	3-Hydroxy-4-methoxyxanthone;3-hydroxy-4-methoxyxanthen-9-one;CHEMBL185895;3-Hydroxy-4-methoxy-xanthen-9-one;58315-65-4;3-hydroxy-4-methoxy-9H-xanthen-9-one;6-Hydroxy-5-methoxyxanthone;CHEBI:192583;BDBM50155444;NCGC00385583-01!3-hydroxy-4-methoxyxanthen-9-one;NCGC00385583-01	242.057909	1.7786299999999995	missing	nihnp	pluskal_nih_06P_A11_id
VSTQVJRVPQBMRF-DEMYRBAOSA-N	VSTQVJRVPQBMRF	O=C1CCC(OC2OC(CO)C(O)C(O)C2O)c2c(O)ccc(O)c12	O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c12	Juglanoside D	Juglanoside D;NCGC00385594-01	356.110732	-2.10234	negative	nihnp	pluskal_nih_06P_A11_id
ADVGKWPZRIDURE-UHFFFAOYSA-N	ADVGKWPZRIDURE	CC(=O)Nc1ccccc1O	CC(=O)Nc1ccccc1O	2-Acetamidophenol	"2-Acetamidophenol;N-(2-Hydroxyphenyl)acetamide;614-80-2;o-Hydroxyacetanilide;2'-Hydroxyacetanilide;2-Hydroxyacetanilide;2-Acetaminophenol;o-Acetamidophenol;o-(Acetylamino)phenol;2-(Acetylamino)phenol;o-Acetaminophenol;N-Acetyl-o-aminophenol;N-Acetyl-2-aminophenol;Acet-o-aminofenol;Acetanilide, 2'-hydroxy-;Acetamide, N-(2-hydroxyphenyl)-;Phenol, 2-acetamido-;o-Acetylaminofenol;NSC 3989;MFCD00002181;N-(2-hydroxyphenyl)ethanamide;2-Hydroxyanilid kyseliny octove;MLS000069599;2-(N-ACETYLAMINO)PHENOL;Paracetamol Impurity A;SMR000059037;4AS8989RNI;DTXSID8022082;CHEBI:88870;NSC-3989;Acetylaminophenol;Acet-o-aminofenol [Czech];o-Acetylaminofenol [Czech];N-Phenylglycolamide;2-Acetamido phenol;ar-Hydroxyacetanilide;Glycolic acid anilide;N-(2-Hydroxyphenyl)acetamide (2-Acetamidophenol);EINECS 210-396-9;BRN 0607592;UNII-4AS8989RNI;2-Hydroxyanilid kyseliny octove [Czech];Acetamidophenol;AI3-01928;2-acetamido-phenol;9KS;NSC 99271;BRN 1210581;Opera_ID_1257;2-Acetamidophenol, 97%;2-(N-acetylamino)-phenol;WLN: QR BMV1;SCHEMBL79487;3-13-00-00778 (Beilstein Handbook Reference);cid_11972;MLS001066417;HYDROXYACETANILIDE, O-;Acetamide, N-(hydroxyphenyl)-;DTXCID402082;ACETANILIDE, O-HYDROXY-;CHEMBL1456301;BDBM60355;N-(2-Hydroxyphenyl)acetamide #;NSC3989;CHEBI:143107;HMS1715J07;HMS2235M05;HMS3370F05;Tox21_302185;STL182726;AKOS000319633;AB00212;CS-W016316;HY-W015600;NCGC00257536-01;57047-65-1;AC-13288;AS-15275;CAS-614-80-2;SY004721;DB-002416;FT-0610936;H0189;PARACETAMOL IMPURITY A [EP IMPURITY];EN300-17802;A21438;O11987;4-12-00-00879 (Beilstein Handbook Reference);A833255;AG-996/01589028;W-105151;Q27160885;Z57040482;(R)-3-Amino-3-(4-trifluoromethyl-phenyl)-propionicacid;F1962-0202;""2-Acetamidophenol, Pharmaceutical Secondary Standard; Certified Reference Material"";NCGC00024062-03"	151.063329	0.5075799999999999	missing	nihnp	pluskal_nih_06P_A12_id
RMCRQBAILCLJGU-SMCKTMTRSA-N	RMCRQBAILCLJGU	COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1	COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1	MEGxp0_001204	MEGxp0_001204;SCHEMBL1150824;ACon1_000993;LMPK12140337;NCGC00169778-01;5,7-Dihydroxy-4'-methoxyflavanone 7-rutinoside;BRD-A32151874-001-01-1;NCGC00169778-02!5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one;NCGC00169778-02	594.194856	-2.821259999999996	positive	nihnp	pluskal_nih_06P_A12_id
SPWHQAUMLDQOFU-LWZOEEAQSA-N	SPWHQAUMLDQOFU	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C2Oc3c(cc(C=CCO)cc3OC)C2CO)c1	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc([C@H]2Oc3c(cc(/C=C/CO)cc3OC)[C@H]2CO)c1	MEGxp0_001338	MEGxp0_001338;ACon1_001675;NCGC00180259-01;BRD-A21194196-001-01-5;NCGC00180259-02!2-(hydroxymethyl)-6-[4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol;NCGC00180259-02	520.194462	-1.916169999999996	positive	nihnp	pluskal_nih_06P_A12_id
LTNSOYZGFPWHOF-UHFFFAOYSA-N	LTNSOYZGFPWHOF	O=C(O)CCC(=O)Cc1ccccc1	O=C(O)CCC(=O)Cc1ccccc1	4-oxo-5-phenylpentanoic acid	4-oxo-5-phenylpentanoic acid;5-PhenyllevulinicAcid;3183-15-1;5-phenyllevulinic acid;4-oxo-5-phenyl-pentanoic Acid;5 -phenyllevulinic acid;4-Oxo-5-phenylvaleric acid;CHEMBL431317;MEGxm0_000067;SCHEMBL2131696;ACon1_000294;CHEBI:183438;AKOS004120863;BS-1367;NCGC00180701-01;4-Oxo-5-phenylpentanoic acid, >=90% (LC/MS-UV);BRD-K04362049-001-01-6;NCGC00180701-02	192.078644	1.60829	missing	nihnp	pluskal_nih_06P_A12_id
MOLWVPJZUNCMGV-UHFFFAOYSA-N	MOLWVPJZUNCMGV	COc1cc(OC)c2c(=O)oc(CC(O)C(Cl)Cl)cc2c1	COc1cc(OC)c2c(=O)oc(CC(O)C(Cl)Cl)cc2c1	3-(3,3-dichloro-2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one	3-(3,3-dichloro-2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one;3-(3,3-Dichloro-2-hydroxypropyl)-6,8-dimethoxy-1H-2-benzopyran-1-one;NCGC00347689-02	332.021829	2.00924	positive	nihnp	pluskal_nih_06P_A12_id
HITZIDGSAVZVQH-UHFFFAOYSA-N	HITZIDGSAVZVQH	COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O	COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O	(5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate	(5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate;CHEBI:181033;NCGC00347754-02	398.136553	1.6363799999999995	positive	nihnp	pluskal_nih_06P_A12_id
NLZZWSRYPUGPEO-QUYVSBDASA-N	NLZZWSRYPUGPEO	COC(=O)C=CC(C)=CCC(O)C(C)=CCCC(C)C(C)O	COC(=O)/C=C/C(C)=C/CC(O)/C(C)=C/CCC(C)C(C)O	methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate	methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate;CHEBI:181539;NCGC00381339-01	310.214409	3.156300000000002	missing	nihnp	pluskal_nih_06P_A12_id
FSBUXLDOLNLABB-ISAKITKMSA-N	FSBUXLDOLNLABB	CC1OC(OC2C(O)C(OCCc3cc(O)c(O)cc3)OC(COC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Echinacoside	Echinacoside;82854-37-3;CHEBI:4745;I04O1DT48T;[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;DTXSID0033469;AC1NQZ1Q;UNII-I04O1DT48T;Echinacoside,(S);MFCD00075695;SureCN525502;DSSTox_CID_13469;ECHINACOSIDE [USP-RS];Echinacoside, 98% (HPLC);SCHEMBL525502;CHEMBL510539;MEGxp0_001773;DTXCID8013469;Echinacoside, analytical standard;HMS3885K04;HY-N0020;Tox21_200945;s3783;AKOS015897141;CCG-270479;CS-3400;DB15488;NCGC00091915-01;NCGC00091915-02;NCGC00258498-01;AC-34699;AS-56376;Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-6))-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), beta-D-;CAS-82854-37-3;A12039;Q475631;Echinacoside, primary pharmaceutical reference standard;Echinacoside, United States Pharmacopeia (USP) Reference Standard;(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate;.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->3)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-, 4-(3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE);[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(3,4-dihydroxyphenyl)ethyl 6-deoxy-alpha-L-mannopyranosyl-(1-3)-[beta-D-glucopyranosyl-(1-6)]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside;3,4-Dihydroxyphenethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-(3,4-dihydroxycinnamoyl)-6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside;737806-07-4;NCGC00091915-03	786.258244	-5.150759999999984	both	nihnp	pluskal_nih_06P_C2_id
BVRKKJURERJZPQ-WBCCFJNLSA-N	BVRKKJURERJZPQ	C=CC(O)C(O)CC=CC=C(C=CC)C(=O)O	C=CC(O)C(O)C/C=C/C=C(/C=C/C)C(=O)O	NCGC00381345-01	NCGC00381345-01	238.120509	1.4276	missing	nihnp	pluskal_nih_06P_C2_id
CXVPYCSNJZJTRF-UHFFFAOYSA-N	CXVPYCSNJZJTRF	COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1	COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1	NCGC00381346-01!3-(2,4-dihydroxypentyl)-8-hydroxy-6-methoxyisochromen-1-one	NCGC00381346-01!3-(2,4-dihydroxypentyl)-8-hydroxy-6-methoxyisochromen-1-one;NCGC00381346-01	294.110338	0.6734399999999998	both	nihnp	pluskal_nih_06P_C2_id
QSRUAKBTZTXXLM-UHFFFAOYSA-N	QSRUAKBTZTXXLM	CC(=O)NC(C)C(=O)CCC(=O)O	CC(=O)NC(C)C(=O)CCC(=O)O	NCGC00381347-01!5-acetamido-4-oxohexanoic acid	NCGC00381347-01!5-acetamido-4-oxohexanoic acid;NCGC00381347-01	187.084458	-0.0551000000000002	both	nihnp	pluskal_nih_06P_C2_id
RJIZCWQDPRRTRM-UHFFFAOYSA-N	RJIZCWQDPRRTRM	CC1COCCC1CCO	CC1COCCC1CCO	NCGC00381350-01	NCGC00381350-01	144.11503	1.0414	missing	nihnp	pluskal_nih_06P_C2_id
IDPRQTHSAHGSDW-BTOUMFIXSA-N	IDPRQTHSAHGSDW	CC1=CC(=O)CC(C)(C)C1C=CC(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)(CO)C1O	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O	4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one	4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one;CHEBI:182894;NCGC00385080-02;NCGC00385080-01	502.241412	-1.225999999999997	both	nihnp	pluskal_nih_06P_C2_id
PJHJORWYAZKNAL-MFYRMPRMSA-N	PJHJORWYAZKNAL	COc1ccc(-c2coc3c(ccc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c3)c2=O)cc1	COc1ccc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1	4'-Methoxy-7-[6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyloxy]isoflavone	4'-Methoxy-7-[6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyloxy]isoflavone;NCGC00385081-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one;NCGC00385081-01	562.168641	-1.721169999999997	both	nihnp	pluskal_nih_06P_C2_id
PVNIIMVLHYAWGP-UHFFFAOYSA-N	PVNIIMVLHYAWGP	O=C(O)c1cnccc1	O=C(O)c1cnccc1	nicotinic acid	"nicotinic acid;niacin;59-67-6;Pyridine-3-carboxylic acid;3-pyridinecarboxylic acid;3-Carboxypyridine;wampocap;Niaspan;Acidum nicotinicum;vitamin B3;nicolar;Apelagrin;Pellagrin;Akotin;Daskil;Efacin;Pelonin;Linic;nicamin;nicobid;nicocap;Enduracin;Nicodelmine;Niconacid;Nicotinipca;Pellagramin;Direktan;Nicacid;Nicangin;Peviton;Bionic;Diacin;Nicyl;Nyclin;Niac;Vitaplex N;Davitamon PP;Nico-Span;Tega-Span;Nicocidin;Nicocrisina;Niconazid;Nicoside;Nicotamin;Nicotene;Nicovasan;Nicovasen;Nipellen;SK-Niacin;Naotin;Niacor;Nicodon;Niconat;Nicosan 3;Nicosyl;Nicotil;Tinic;3-Carboxylpyridine;Nicotine acid;Slo-niacin;NICO;3-Picolinic acid;Nicotinsaure;Nico-400;Acide nicotinique;Pyridine-beta-carboxylic acid;Nicagin;anti-Pellagra vitamin;Caswell No. 598;PP Factor;Kyselina nikotinova;P.P. factor;Pellagra preventive factor;S115;Nicotinsaure [German];Acido nicotinico;3-Pyridylcarboxylic acid;m-Pyridinecarboxylic acid;Kyselina nikotinova [Czech];MFCD00006391;niacine;CCRIS 1902;Pyridine-carboxylique-3;EPA Pesticide Chemical Code 056701;Acide nicotinique [INN-French];Acido nicotinico [INN-Spanish];Acidum nicotinicum [INN-Latin];HSDB 3134;Pyridine-carboxylique-3 [French];AI3-18994;Pyridinecarboxylic acid, 3-;Niacin [USP];SR 4390;BRN 0109591;Niacin extended release;Nicotinic acid [INN];NAH;CHEMBL573;beta-pyridinecarboxylic acid;NSC-169454;MLS000069603;Pyridine-.beta.-carboxylic acid;DTXSID1020932;CHEBI:15940;Niacin (USP);2679MF687A;P.P. factor-pellagra preventive factor;CAS-59-67-6;NCGC00016268-02;SMR000059024;[5, 6-3H]-niacin;DTXCID10932;Niacin [USAN];Nicotinicacid;NIO;Niacin (nicotinic acid);SR-01000722017;36321-41-2;EINECS 200-441-0;NIASPAN TITRATION STARTER PACK;NSC 169454;pellagra;Nikotinsaeure;Ncotnc acd;UNII-2679MF687A;preventative factor;antipellagra vitamin;Niaspan (TN);3PyrCOOH;[3H]nicotinic acid;Niacor (TN);Nicotinic Acid,(S);[3H]-Nicotinic acid;Spectrum_001063;3-Pyridinecarboxylicacid;Nicotinic acid, Ph Eur;NIACIN [VANDF];NIACIN [HSDB];NIACIN [INCI];Nicotinic acid (Niacin);5-pyridinecarboxylic acid;NIACIN [FCC];NIACIN [USP-RS];Opera_ID_1346;Prestwick0_000881;Prestwick1_000881;Prestwick2_000881;Prestwick3_000881;Pyridine-3-carbonic acid;Spectrum2_000006;Spectrum3_000515;Spectrum4_000965;Spectrum5_001287;VITAMIN B-3;3-Pyridyl carboxylic acid;Nicotinic acid-d3(major);WLN: T6NJ CVQ;3-pyridine carboxylic acid;bmse000104;Nicotinic acid, >=98%;Nicotinic acid, USP grade;EC 200-441-0;SCHEMBL1433;NICOTINIC ACID [MI];Oprea1_514398;VITAMIN B3 [VANDF];BSPBio_000662;BSPBio_002069;KBioGR_001309;KBioSS_001543;NIACIN [ORANGE BOOK];NICOTINIC ACID [JAN];5-22-02-00057 (Beilstein Handbook Reference);Nicotinic acid (Vitamin B3);BIDD:GT0644;DivK1c_000695;Nicotinic acid (JP17/INN);SIMCOR COMPONENT NIACIN;SPECTRUM1500430;.beta.-Pyridinecarboxylic acid;SPBio_000011;SPBio_002881;ADVICOR COMPONENT NIACIN;NIACIN [USP MONOGRAPH];NICOTINIC ACID [VANDF];BPBio1_000730;GTPL1588;GTPL1594;NICOTINIC ACID [MART.];NICOTINIC ACID [WHO-DD];NICOTINIC ACID [WHO-IP];BDBM23515;HMS502C17;KBio1_000695;KBio2_001543;KBio2_004111;KBio2_006679;KBio3_001569;ABT-919;NIACIN COMPONENT OF SIMCOR;NICOTINIC ACID [EMA EPAR];NINDS_000695;HMS1570B04;HMS1920P17;HMS2091H22;HMS2097B04;HMS2236A05;HMS3259K21;HMS3371E07;HMS3655K08;HMS3714B04;NIACIN COMPONENT OF ADVICOR;Pharmakon1600-01500430;Nicotinic acid, analytical standard;BCP16301;HY-B0143;STR00112;Tox21_110337;Tox21_201420;Tox21_302904;AC8691;BBL037343;CCG-38340;NICOTINIC ACID [EP IMPURITY];Nicotinic acid, for synthesis, 99%;NSC169454;NSC757241;s1744;STK301803;NICOTINIC ACID [EP MONOGRAPH];AKOS000118980;Nicotinic acid, >=99.5% (HPLC);Tox21_110337_1;AM81316;CS-1946;DB00627;NC00524;Nicotinic Acid 1.0 mg/ml in Methanol;NSC-757241;PS-4255;SDCCGMLS-0066610.P001;IDI1_000695;NCGC00016268-01;NCGC00016268-03;NCGC00016268-04;NCGC00016268-05;NCGC00016268-08;NCGC00016268-09;NCGC00094734-01;NCGC00094734-02;NCGC00256537-01;NCGC00258971-01;AC-22484;ACIDUM NICOTINICUM [WHO-IP LATIN];BP-21419;NCI60_001041;Nicotinic acid, NIST(R) SRM(R) 148;Nicotinic acid, plant cell culture tested;SY011111;SBI-0051456.P003;DB-007765;Nicotinic Acid [Matrix for MALDI-TOF/MS];AB00052050;FT-0600004;FT-0672715;FT-0672716;FT-0672717;FT-0672718;FT-0773496;N0082;N1103;Nicotinic acid 10 microg/mL in Acetonitrile;Nicotinic acid, purum, >=99.0% (HPLC);SW197229-3;EN300-16693;C00253;D00049;Nicotinic acid, SAJ special grade, >=99.5%;AB00052050-13;AB00052050_14;AB00052050_15;Nicotinic acid, meets USP testing specifications;AC-907/25014105;L001199;METHYL NICOTINATE IMPURITY A [EP IMPURITY];Nicotinic acid, Vetec(TM) reagent grade, >=98%;Q134658;J-523605;SR-01000722017-2;SR-01000722017-3;SR-01000722017-4;Z56755709;3DDB011E-F3A6-45B6-A2D2-77B2A6E8936E;F2191-0082;Niacin, United States Pharmacopeia (USP) Reference Standard;Nicotinic acid, certified reference material, TraceCERT(R);Nicotinic acid, European Pharmacopoeia (EP) Reference Standard;Nicotinic acid, matrix substance for MALDI-MS, >=99.5% (HPLC);Nicotinic acid, for inorganic trace analysis, >=99.999% (metals basis);""Niacin (Nicotinic Acid), Pharmaceutical Secondary Standard; Certified Reference Material"";101113-41-1;Nicotinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=98%;NCGC00016268-11"	123.032028	0.7250899999999999	positive	nihnp	pluskal_nih_06P_C3_id
JDRIJDPCYNFZIT-UHFFFAOYSA-N	JDRIJDPCYNFZIT	CCC(C)C1NC(=O)C(C)NC1=O	CCC(C)C1NC(=O)C(C)NC1=O	Cyclo(Ile-Ala)	Cyclo(Ile-Ala);90821-99-1;3-butan-2-yl-6-methylpiperazine-2,5-dione;SCHEMBL17867288;DTXSID801334341;HY-N9251;AKOS012403656;MS-22991;CS-0159114;3-(2-Butanyl)-6-methyl-2,5-piperazinedione;NCGC00381352-01	184.121178	0.0356000000000001	missing	nihnp	pluskal_nih_06P_C3_id
MQFYOYGIGPVWSJ-IUNAMMOKSA-N	MQFYOYGIGPVWSJ	CC=C(C)C(=O)OCC(=CC)C(=O)O	C/C=C(/C)C(=O)OC/C(=C/C)C(=O)O	2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)-	2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)-;(Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid;69188-40-5;(Z)-2-Angeloyloxymethyl-2-butenoic;(Z)-2-(Angeloyloxymethyl)-2-butenoic acid;CHEBI:181475;HY-N10814;CS-0636604;2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester,(Z,Z);NCGC00381354-01	198.089209	1.5267000000000002	missing	nihnp	pluskal_nih_06P_C3_id
GXBVESSBUINHIO-UHFFFAOYSA-N	GXBVESSBUINHIO	COc1cc(=O)oc(C(C)CC(=O)O)c1	COc1cc(=O)oc(C(C)CC(=O)O)c1	NCGC00381355-01!3-(4-methoxy-6-oxopyran-2-yl)butanoic acid	NCGC00381355-01!3-(4-methoxy-6-oxopyran-2-yl)butanoic acid;NCGC00381355-01	212.068473	1.60937	both	nihnp	pluskal_nih_06P_C3_id
BHPGSJYBVOBTHV-UHFFFAOYSA-N	BHPGSJYBVOBTHV	C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(O)cc2)cc1	C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(O)cc2)cc1	(?)-Miliusfragranol B	(?)-Miliusfragranol B;SCHEMBL15004060;CHEBI:182347;2-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol;NCGC00381356-01!2-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol;NCGC00381356-01	328.167459	2.18884	positive	nihnp	pluskal_nih_06P_C3_id
LSNUUAUXWJZSFD-UHFFFAOYSA-N	LSNUUAUXWJZSFD	COC(=O)C1=CC(O)C(O)C(O)C1	COC(=O)C1=CC(O)C(O)C(O)C1	40983-58-2	40983-58-2;methyl 3,4,5-trihydroxycyclohexene-1-carboxylate;Shikimic Acid Methyl Ester;METHYL 3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLATE;NSC280656;SCHEMBL1716907;DTXSID40961363;CHEBI:182136;MFCD08274584;AKOS027439524;AS-0235;NSC-280656;FT-0672119;(3R-(3alpha,4alpha,5beta))-3,4,5-trihydroxy-1-Cyclohexene-1-carboxylic acid methyl ester;NCGC00381357-01	188.068473	-1.4278000000000006	negative	nihnp	pluskal_nih_06P_C3_id
QOPUSVUZHPIYER-UHFFFAOYSA-N	QOPUSVUZHPIYER	COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1	COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1	Sikokianin C	Sikokianin C;159813-69-1;106293-99-6;NCGC00385087-01!3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;NCGC00385087-01	556.136947	0.8704800000000001	both	nihnp	pluskal_nih_06P_C3_id
HKNBJSRIYRDSLB-MIORVHIISA-N	HKNBJSRIYRDSLB	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	Alcesefoliside	Alcesefoliside;124151-38-8;CHEMBL444468;2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one;HY-N5049;ZEA15138;BDBM50260168;AKOS037515248;CS-0032183;Quercetin 3-O-(2,6-di-O-rhamnosyl)galactoside;quercetin 3-O-(2'''',6''''-alpha-L-dirhamnopyranosyl)-beta-D-galactopyranoside;NCGC00385094-01!2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one;NCGC00385094-01	756.211294	-5.055899999999988	both	nihnp	pluskal_nih_06P_C3_id
NTDLXWMIWOECHG-UHFFFAOYSA-N	NTDLXWMIWOECHG	O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12	O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12	apiin	apiin;Apioside;26544-34-3;7-(2-Apiosylglucosyl)apigenin;MEGxp0_000965;SCHEMBL16352045;ACon1_001125;Flavone base + 3O, O-Hex-Pen;NCGC00169653-01;DB-046978;BRD-A50964568-001-01-5;Apigenin 7-O-.beta.-D-apiofuranosyl(1->2)-.beta.-D-glucopyranoside;NCGC00169653-02	564.147906	-2.780979999999999	both	nihnp	pluskal_nih_06P_C4_id
ISTWCKNDZOSMPU-CIORFEAFSA-N	ISTWCKNDZOSMPU	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	MEGxp0_001159	MEGxp0_001159;ACon1_001372;NCGC00180577-01;BRD-A80659631-001-01-8;NCGC00180577-02!6-[[(3S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;NCGC00180577-02	926.523901	1.732200000000003	both	nihnp	pluskal_nih_06P_C4_id
KIDYUEHQXIEBGK-UHFFFAOYSA-N	KIDYUEHQXIEBGK	OC1C(c2ccccc2)CCC(c2ccccc2)C1O	OC1C(c2ccccc2)CCC(c2ccccc2)C1O	3,6-Diphenylcyclohexan-1,2-diol	3,6-Diphenylcyclohexan-1,2-diol;3,6-DIPHENYLCYCLOHEXANE-1,2-DIOL;SCHEMBL9145559;CHEBI:182808;NCGC00381044-02	268.14633	2.9601800000000016	missing	nihnp	pluskal_nih_06P_C4_id
XHQIJMIDMXGFJD-QZTJIDSGSA-N	XHQIJMIDMXGFJD	COc1c2c(=O)c3c(O)cccc3oc2cc2c1C1(O)C=COC1O2	COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2	Austocystin I	Austocystin I;58775-51-2;(4R,8R)-4,18-dihydroxy-2-methoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one;DTXSID90974302;3a,6-Dihydroxy-4-methoxy-3a,12a-dihydro-5H-furo[3',2':4,5]furo[3,2-b]xanthen-5-one;5H-Furo(3',2':4,5)furo(3,2-b)xanthen-5-one, 3a,12a-dihydro-3a,6-dihydroxy-4-methoxy-, (3aR,12aR)-;5H-Furo(3',2':4,5)furo(3,2-b)xanthen-5-one, 3a,12a-dihydro-3a,6-dihydroxy-4-methoxy-, (3aR-cis)-;NCGC00381361-01	340.058303	0.7115099999999999	both	nihnp	pluskal_nih_06P_C4_id
FMEUWIKCSICJBO-UHFFFAOYSA-N	FMEUWIKCSICJBO	COC(=O)CC1CC2=C(C(=O)c3c(cccc3O)C2=O)C(C)O1	COC(=O)CC1CC2=C(C(=O)c3c(cccc3O)C2=O)C(C)O1	methyl 2-(9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate	methyl 2-(9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate;73804-46-3;NCGC00381363-01	316.094688	1.2364699999999995	missing	nihnp	pluskal_nih_06P_C4_id
XLUAWXQORJEMBD-UHFFFAOYSA-N	XLUAWXQORJEMBD	CC(C)C1NC(=O)C2CCCN2C1=O	CC(C)C1NC(=O)C2CCCN2C1=O	5654-87-5	5654-87-5;Cyclo(Pro-Val);Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-;3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Cyclo-Val-Pro-diketopiperazine;3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Cyclo(prolylvalyl);Cyclo(Val-Pro);SCHEMBL5270150;DTXSID20971985;CHEBI:181001;NSC153414;AKOS016000004;NSC 153414;NSC-153414;SB45408;NCGC00381364-02;K-73;FT-0777787;A831773;Pyrrolo[1,4-dione, hexahydro-3-(1-methylethyl)-;3-isopropyl-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;1-Hydroxy-3-(propan-2-yl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one;NCGC00381364-01	196.121178	0.1317999999999997	missing	nihnp	pluskal_nih_06P_C4_id
SVGOJJZXRJJDLY-UHFFFAOYSA-N	SVGOJJZXRJJDLY	CC1OC(CC(=O)O)CC23OC12C(=O)c1c(cccc1O)C3=O	CC1OC(CC(=O)O)CC23OC12C(=O)c1c(cccc1O)C3=O	NCGC00381365-01!	NCGC00381365-01!;NCGC00381365-01	318.073953	0.35927	negative	nihnp	pluskal_nih_06P_C4_id
RPVIQWDFJPYNJM-DEFKTLOSSA-N	RPVIQWDFJPYNJM	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12	Quercetin 3,4'-diglucoside	Quercetin 3,4'-diglucoside;29125-80-2;quercetin 3,4'-O-diglucoside;Quercetin-3,4'-diglucoside;SCHEMBL934200;CHEMBL1098352;CHEBI:131498;DTXSID301045305;quercetin 3,4'-di-O-beta-D-glucoside;Quercetin 3,4'-di-O-beta-D-glucopyranoside;J-017401;Q7271320;Quercetin 3,4'-diglucoside, >=85% (LC/MS-UV);4-[3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside;NCGC00385506-01	626.1483	-5.286399999999989	both	nihnp	pluskal_nih_06P_C4_id
OIUBYZLTFSLSBY-HMGRVEAOSA-N	OIUBYZLTFSLSBY	O=c1c(O)c(-c2cc(O)c(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12	Spiraeoside	Spiraeoside;20229-56-5;Spiraein;Spiraeosid;Quercetin 4'-O-glucoside;Quercetin 4'-glucoside;CHEMBL402947;CHEBI:75839;K2B74751XI;quercetin 4'-O-beta-D-glucopyranoside;3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;Spiraein (Acacia);Spireoside;Quercetin 4'-O-beta-D-glucoside;Quercetin-4'-glucoside;EINECS 243-614-6;Quercetin 4'-b-D-glucoside;UNII-K2B74751XI;4H-1-BENZOPYRAN-4-ONE, 2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-HYDROXYPHENYL)-3,5,7-TRIHYDROXY-;4H-1-Benzopyran-4-one, 2-[4-(.beta.-D-glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-;SPIRAEOSIDE [INCI];2-(4-(beta-D-Glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one;SPIRAEOSIDE [WHO-DD];Spireoside (6CI,7CI,8CI);SCHEMBL1155660;Spiraeoside, analytical standard;DTXSID00174078;QUERCETIN 4'-MONOGLUCOSIDE;HY-N8253;BDBM50362884;MFCD00221723;4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-;LUTEOLIN 4'-.BETA.-D-GLUCOSIDE;NCGC00163625-01;MS-28545;CS-0141978;QUERCETIN 4'-.BETA.-D-GLUCOPYRANOSIDE;D85150;J-013135;Q7577713;2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside;3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one;NCGC00163625-02	464.095476	-2.7595000000000005	both	nihnp	pluskal_nih_06P_C5_id
JAAFNWYGLROOGI-UHFFFAOYSA-N	JAAFNWYGLROOGI	CC(O)CC1=CC(C(C)O)OC1=O	CC(O)CC1=CC(C(C)O)OC1=O	MEGxm0_000267	MEGxm0_000267;ACon1_001044;NCGC00169729-01;2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one;NCGC00169729-02	186.089209	-0.0101000000000001	negative	nihnp	pluskal_nih_06P_C5_id
STXXJRAORSDCEP-UHFFFAOYSA-N	STXXJRAORSDCEP	CC(O)CCC(O)CC1CCC(=O)O1	CC(O)CCC(O)CC1CCC(=O)O1	CHEBI:183455	CHEBI:183455;5-(2,5-dihydroxyhexyl)oxolan-2-one;NCGC00381370-01	202.120509	0.6039999999999999	positive	nihnp	pluskal_nih_06P_C5_id
XMLBVCBGTUQJHY-UHFFFAOYSA-N	XMLBVCBGTUQJHY	COC1=CC(=O)OC1(O)C(C)C	COC1=CC(=O)OC1(O)C(C)C	5,6-Dihydropenicillic acid	5,6-Dihydropenicillic acid;35973-53-6;5-Hydroxy-4-methoxy-5-(1-methylethyl)-2(5H)-furanone;5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one;5(6)-dihydropenicillic acid;CHEMBL503799;DTXSID60957400;AKOS006327723;5-Hydroxy-4-methoxy-5-(propan-2-yl)furan-2(5H)-one;2(5H)-Furanone, 5-hydroxy-4-methoxy-5-(1-methylethyl)-;5-hydroxy-4-methoxy-5-(propan-2-yl)-2,5-dihydrofuran-2-one;NCGC00381371-01	172.073559	0.4180999999999999	missing	nihnp	pluskal_nih_06P_C5_id
LREZRXWUEZCZRU-UHFFFAOYSA-N	LREZRXWUEZCZRU	COc1c(O)cc2cc(C)oc(=O)c2c1O	COc1c(O)cc2cc(C)oc(=O)c2c1O	Reticulol	"Reticulol;26246-41-3;6,8-Dihydroxy-7-methoxy-3-methylisocoumarin;1H-2-Benzopyran-1-one, 6,8-dihydroxy-7-methoxy-3-methyl-;NSC-294978;6,8-dihydroxy-7-methoxy-3-methyl-1H-2-benzopyran-1-one;""K 251-1; NSC 294978"";6,8-Dihydroxy-7-methoxy-3-methyl-1H-isochromen-1-one;NSC 294978;E2RA5C4YRR;6,8-dihydroxy-7-methoxy-3-methylisochromen-1-one;DTXSID50180881;HB4057;NSC294978;Isocoumarin, 6,8-dihydroxy-7-methoxy-3-methyl-;K-251-1;J-016350;NCGC00381372-01"	222.052823	0.5507499999999999	negative	nihnp	pluskal_nih_06P_C5_id
YJPZWZRYHLEDNA-KSPKLRDJSA-N	YJPZWZRYHLEDNA	O=c1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	6''-O-L-Arabinopyranosylastragalin	6''-O-L-Arabinopyranosylastragalin;110352-79-9;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;DTXSID501347878;NCGC00385085-01	580.14282	-3.539389999999997	both	nihnp	pluskal_nih_06P_C5_id
HJBUYKZTEBZNSH-UZQFATADSA-N	HJBUYKZTEBZNSH	O=C1CC(c2ccc(O)cc2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2	O=C1CC(c2ccc(O)cc2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2	2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one	2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one;NCGC00385090-01	418.126382	-1.2192500000000006	negative	nihnp	pluskal_nih_06P_C5_id
NDXWYVRAUFPPEJ-UHFFFAOYSA-N	NDXWYVRAUFPPEJ	O=C(O)C(O)CCc1ccc(O)cc1	O=C(O)C(O)CCc1ccc(O)cc1	2-hydroxy-4-(4-hydroxyphenyl)butanoic acid	2-hydroxy-4-(4-hydroxyphenyl)butanoic acid;SCHEMBL8593573;DTXSID80904916;CHEBI:167739;2-hydroxy-4-(4'-hydroxyphenyl)-butanoic acid;855223-57-3;NCGC00381373-01	196.073559	0.25318	negative	nihnp	pluskal_nih_06P_C6_id
XGZOTDFONIAWEC-VAWYXSNFSA-N	XGZOTDFONIAWEC	C=CCCCCCCCCC=CCC(O)CC(O)CO	C=CCCCCCCCC/C=C/CC(O)CC(O)CO	NCGC00381375-01!(6E)-heptadeca-6,16-diene-1,2,4-triol	NCGC00381375-01!(6E)-heptadeca-6,16-diene-1,2,4-triol;NCGC00381375-01	284.235145	3.343700000000001	missing	nihnp	pluskal_nih_06P_C6_id
SAEFXOJAEDXDBM-SSDOTTSWSA-N	SAEFXOJAEDXDBM	O=C(NC(CO)C(=O)O)c1ccccc1O	O=C(N[C@H](CO)C(=O)O)c1ccccc1O	Madurastatin B2	Madurastatin B2;(2R)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoic Acid;768384-52-7;CHEBI:182135;DTXSID701335865;AKOS019319446;NCGC00381380-01!(2R)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoic acid;NCGC00381380-01	225.063722	-0.94962	negative	nihnp	pluskal_nih_06P_C6_id
OONDLKCAZJZRCW-CTPWMPFQSA-N	OONDLKCAZJZRCW	O=C(C=Cc1cc(O)c(O)cc1)OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	6-O-Caffeoylarbutin	6-O-Caffeoylarbutin;136172-60-6;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;Robustaside B;RobustasideB;Robutaside B;DTXSID401347718;HY-N2720;CS-0023204;Benzenepropanoic acid, 3-fluoro-.alpha.-oxo-;NCGC00385077-01	434.121297	-1.6579500000000005	both	nihnp	pluskal_nih_06P_C6_id
OIXPKFRMEUTHOG-UHFFFAOYSA-N	OIXPKFRMEUTHOG	COc1c(O)ccc(-c2c(C)c(C)c(-c3cc(OC)c(O)cc3)o2)c1	COc1c(O)ccc(-c2c(C)c(C)c(-c3cc(OC)c(O)cc3)o2)c1	alpha-Guaiaconic acid	alpha-Guaiaconic acid;Furoguaiacin;10035-27-5;3,4-Dimethyl-2,5-bis(4-hydroxy-3-methoxyphenyl)furan;GR 12;GR-12;4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylfuran-2-yl]-2-methoxyphenol;B92R7Z78ZX;99750-50-2;4,4'-(3,4-Dimethylfuran-2,5-diyl)bis(2-methoxyphenol);Phenol, 4,4'-(3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-;UNII-B92R7Z78ZX;Guajakonsaure;SCHEMBL5485044;.ALPHA.-GUAIACONIC ACID;GUAIACONIC ACID, ALPHA-;CHEMBL4175387;DTXSID70143231;CHEBI:193019;Q27274526;4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyluran-2-yl]-2-methoxyphenol;NCGC00385082-01	340.131074	1.93974	missing	nihnp	pluskal_nih_06P_C6_id
LSEDQFLRUJOXDX-SBOHWPTNSA-N	LSEDQFLRUJOXDX	OCC1OC(OC(CCCCc2cc(O)c(O)cc2)CCc2cc(O)c(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@H](CCCCc2cc(O)c(O)cc2)CCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Rubranoside A	Rubranoside A;CHEMBL464362;211126-58-8;(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;MEGxp0_000212;ACon1_002274;CHEBI:183952;DTXSID401346958;BDBM50478448;NSC801066;NSC-801066;NCGC00169998-01;Rubranoside A, >=90% (LC/MS-ELSD);NCGC00169998-02	494.215197	-0.9193600000000006	both	nihnp	pluskal_nih_06P_C7_id
HYBRYAPKQCZIAE-UHFFFAOYSA-N	HYBRYAPKQCZIAE	COc1c(OC)c2c(cc1)CC(=O)c1cc3c(cc1CCN(C)C2)OCO3	COc1c(OC)c2c(cc1)CC(=O)c1cc3c(cc1CCN(C)C2)OCO3	Allocryptopine	"Allocryptopine;485-91-6;Thalictrimine;24240-04-8;alpha-Allocryptopine;Allocrytopine;alpha-Fagarine;Fagarine I;beta-Homochelidonine;.alpha.-Fagarine;.beta.-Homochelidonine;CHEBI:17390;.alpha.-Allocryptopine;5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one;EK27J8ROYB;3,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one;NSC645286;NSC-404531;5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methylbenzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one;7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;beta-Allocryptopine;Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-;Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- (VAN);gamma-Homochelidonine;UNII-EK27J8ROYB;Allocryptopin;Taliktrimin;Benzo[e][1,5-k][3]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- (VAN8C;EINECS 207-626-5;.beta.-Allocryptopine;NSC 404531;.gamma.-Homochelidonine;ALLOCRYPTOPINE [MI];Taliktrimin (thalictrimine);Oprea1_535693;Oprea1_700961;MLS000765018;SCHEMBL673252;CHEMBL520043;MEGxp0_001784;ACon1_000293;DTXSID60871677;HMS2735D09;""Allocryptopine; Alpha-Allocryptopine"";BCP24946;HY-N1933;ZAA24004;BBL027872;BDBM50130203;MFCD00022318;NSC148824;NSC404531;STL372863;AKOS000730626;CCG-104087;NSC 148824;NSC-148824;NSC-645286;3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-g]benzo[c]azecin-14(6H)-one;AC-31294;SMR000283023;VS-08608;DB-051564;CS-0018245;FT-0632205;FT-0701356;C02134;A827567;Q-100541;BRD-K86670801-001-01-1;BRD-K86670801-001-09-4;Q15410229;[1,3]Benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-;3,4-dimethoxy-6-methyl-5,6,7,8,14,15-hexahydrobenzo[c][1,3]dioxolo[4',5':4, 5]benzo[g]azecin-14-one;3,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one #;7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0  ,  .0  ,   ]henicosa-1(14),4(9),5,7,15,20-hexaen-2-one;7,8-DIMETHOXY-11-METHYL-17,19-DIOXA-11-AZATETRACYCLO[12.7.0.0?,?.0(1)?,(2)?]HENICOSA-1(14),4(9),5,7,15,20-HEXAEN-2-ONE;NCGC00180702-02"	369.157623	0.7773199999999998	positive	nihnp	pluskal_nih_06P_C7_id
AEPMKZIOUKHDOO-UHFFFAOYSA-N	AEPMKZIOUKHDOO	CC(O)C(C)CCCCCC1C=CC(=O)O1	CC(O)C(C)CCCCCC1C=CC(=O)O1	SCHEMBL9992407	SCHEMBL9992407;CHEBI:181285;2-(7-hydroxy-6-methyloctyl)-2H-uran-5-one;2-(7-hydroxy-6-methyloctyl)-2H-furan-5-one;NCGC00381386-01!2-(7-hydroxy-6-methyloctyl)-2H-furan-5-one;NCGC00381386-01	226.156895	2.4354000000000005	positive	nihnp	pluskal_nih_06P_C7_id
JTOYXZZLKBAIEJ-UHFFFAOYSA-N	JTOYXZZLKBAIEJ	CC1CCC(=O)CC(O)C(O)CC(=O)O1	CC1CCC(=O)CC(O)C(O)CC(=O)O1	NCGC00381387-02	NCGC00381387-02;NCGC00381387-01	216.099774	-0.2169999999999999	missing	nihnp	pluskal_nih_06P_C7_id
DCSLTSSPIJWEJN-YRFFWODSSA-N	DCSLTSSPIJWEJN	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(c6coc(=O)cc6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](c6coc(=O)cc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Hellebrin	Hellebrin;13289-18-4;IOS9LBR6II;UNII-IOS9LBR6II;Hellebrigenin glucorhamnoside;Hellebrigenin-gluco-rhamnosid;NSC-93134;EINECS 236-303-1;C36H52O15;NSC 93134;CORELBORIN;KORELBORIN;Hellebrigenin-gluco-rhamnosid [German];BRN 0077007;HELLEBRIN [MI];SCHEMBL868837;CHEMBL1095238;DTXSID501026583;BUFA-20,22-DIENOLIDE, 3-((6-DEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-, (3.BETA.,5.BETA.)-;STL566355;AKOS032437858;C08868;J-006243;(3beta,5beta)-3-{[6-deoxy-4-O-(beta-D-glucopyranosyl)-alpha-L-mannopyranosyl]oxy}-5,14-dihydroxy-19-oxobufa-20,22-dienolide;3beta-(O4-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta,14-beta-bufa-20,22-dienolide;5-beta-Bufa-20,22-dienolide, 3-beta-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-;NCGC00385089-01!(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;NCGC00385089-01	724.330621	0.0569800000000017	both	nihnp	pluskal_nih_06P_C7_id
AVFIYMSJDDGDBQ-UHFFFAOYSA-N	AVFIYMSJDDGDBQ	C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CCC12	C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CCC12	Parthenium	Parthenium;CHEMBL483219;MEGxp0_000589;SCHEMBL10028477;ACon1_000603;CHEBI:181311;7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one;NCGC00168921-01;NCGC00168921-03;7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]uran-2-one;2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-(3-oxobutyl)-;2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-(3-oxobutyl)-, [3aR-(3a.alpha.,7.beta.,8a.alpha.)]-;7-Methyl-3-methylene-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one #;NCGC00168921-02	248.141244	2.809700000000001	missing	nihnp	pluskal_nih_06P_C8_id
NGRRXMZEVSBATO-UHFFFAOYSA-N	NGRRXMZEVSBATO	COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C	COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C	NCGC00347567-02!	NCGC00347567-02!;NCGC00347567-02	336.136159	2.7347400000000013	positive	nihnp	pluskal_nih_06P_C8_id
QHMBSVQNZZTUGM-MSOLQXFVSA-N	QHMBSVQNZZTUGM	C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O	C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O	(+)-Cannabidiol	(+)-Cannabidiol;74219-29-7;CHEMBL3810140;2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;1,3-Benzenediol, 2-[3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-, (1R-trans)-;(+)-CBD;Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-;SCHEMBL1644403;DTXSID10653182;BDBM50174315;Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, trans-(-)-;1,3-Benzenediol, 2-[3-methyl-6-(1-methylethenyl)-3-cyclohexen-1-yl]-5-pentyl-;2-(6-Isopropenyl-3-methyl-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol-, (1R-trans)-;CD0;NCGC00385066-01	314.22458	4.812260000000006	missing	nihnp	pluskal_nih_06P_C8_id
JYESOAFLKFHYHP-SFHVURJKSA-N	JYESOAFLKFHYHP	COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC=C(C)C	COc1cc(OC)c2C(=O)C[C@@H](c3ccccc3)Oc2c1CC=C(C)C	candidone	candidone;77727-18-5;(2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one;4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-, (2S)-;CHEMBL454844;DTXSID40998932;CHEBI:187753;Candidone, >=95% (LC/MS-ELSD);4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-butenyl)-2-phenyl-, (2S)-;5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one;NCGC00385067-01	352.167459	3.3676400000000024	positive	nihnp	pluskal_nih_06P_C8_id
WWSNSDWQADMAJB-UHFFFAOYSA-N	WWSNSDWQADMAJB	COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc(O)c3c2=O)cc1	COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc(O)c3c2=O)cc1	53840-60-1	53840-60-1;5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one;DTXSID901346915;SR-01000515409;SR-01000515409-1;NCGC00385073-01	592.179206	-2.091079999999997	both	nihnp	pluskal_nih_06P_C8_id
BEJNERDRQOWKJM-UHFFFAOYSA-N	BEJNERDRQOWKJM	O=c1cc(CO)occ1O	O=c1cc(CO)occ1O	kojic acid	kojic acid;501-30-4;5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one;5-Hydroxy-2-(hydroxymethyl)-4-pyrone;5-hydroxy-2-(hydroxymethyl)pyran-4-one;4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-;5-Hydroxy-2-hydroxymethyl-4-pyrone;acido kojico;2-Hydroxymethyl-5-hydroxy-gamma-pyrone;2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one;MFCD00006580;5-Hydroxy-2-hydroxymethyl-4H-4-pyranone;5-Hydroxy-2-hydroxymethyl-pyran-4-one;5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one;Pyran-4-one, 5-hydroxy-2-(hydroxymethyl);CHEMBL287556;123712-78-7;DTXSID2040236;CHEBI:43572;NSC1942;6K23F1TT52;NSC-1942;NCGC00017325-03;NCGC00017325-06;DTXCID0020236;CAS-501-30-4;CCRIS 4131;NSC 1942;EINECS 207-922-4;BRN 0120895;Kojisaeure;UNII-6K23F1TT52;AI3-02549;HSDB 7664;Spectrum_000191;KOJIC ACID [MI];Spectrum2_001828;Spectrum3_001704;Spectrum4_000571;Spectrum5_001085;Natural Kojic Acid Powder;KOJIC ACID [HSDB];KOJIC ACID [IARC];KOJIC ACID [INCI];Kojic Acid Dipalmitate 5kg;KOJIC ACID [MART.];Oprea1_038773;SCHEMBL36895;BSPBio_003288;KBioGR_001002;KBioSS_000671;KOJIC ACID [WHO-DD];5-18-02-00516 (Beilstein Handbook Reference);BIDD:ER0501;DivK1c_000923;SPBio_001875;Kojic acid, analytical standard;MEGxm0_000388;WLN: T6O DVJ B1Q EQ;ACon1_000622;BEJNERDRQOWKJM-UHFFFAOYSA-;HMS502O05;KBio1_000923;KBio2_000671;KBio2_003239;KBio2_005807;KBio3_002508;NINDS_000923;HMS3604L04;KUC106760N;TNP00261;2-Hydroxymethyl-5-hydroxy-?-pyrone;2-Hydroxymethyl-5-Hydroxy-G-Pyrone;Tox21_110814;Tox21_113449;BBL010645;BDBM50031467;CCG-38458;s5174;STK801688;AKOS000120649;Tox21_110814_1;5-Hydroxy-2-hydroxymethyl-I(3)-pyron;DB01759;HY-W050154;IDI1_000923;SMP1_000171;NCGC00017325-01;NCGC00017325-02;NCGC00017325-04;NCGC00017325-05;NCGC00017325-10;NCGC00142361-01;NCGC00168903-01;NCGC00168903-02;NCGC00181145-01;AC-11658;AS-11648;Kojic acid, purum, >=98.0% (HPLC);KSC-11-228-2;SY018009;2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE;2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one;CS-0032701;FT-0627581;K0010;K0012;EN300-20919;C91105;K-7000;2-HYDROXYMETHYL-5-HYDROXY-.GAMMA.-PYRONE;Q416285;SR-01000945134;SR-01000945134-1;C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC;F0001-1307;Z104484860;NCGC00017325-09	142.026609	0.2204699999999999	missing	nihnp	pluskal_nih_06P_C9_id
DSXFHNSGLYXPNG-WUBGXZNDSA-N	DSXFHNSGLYXPNG	CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1CCC2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12	7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;MEGxp0_000432;ACon1_001195;CHEBI:181030;NCGC00169586-01;NCGC00169586-03;BRD-A25894558-001-01-8;NCGC00169586-02	360.142032	-1.2099999999999993	both	nihnp	pluskal_nih_06P_C9_id
IZEZSOSPEGKVRG-UHFFFAOYSA-N	IZEZSOSPEGKVRG	CCc1cc(O)c(C)c(O)c1C=O	CCc1cc(O)c(C)c(O)c1C=O	6-ethyl-2,4-dihydroxy-3-methylbenzaldehyde	6-ethyl-2,4-dihydroxy-3-methylbenzaldehyde;MEGxm0_000515;ACon1_001070;NCGC00169706-01;BRD-K28436105-001-01-1;NCGC00169706-02!6-ethyl-2,4-dihydroxy-3-methylbenzaldehyde;NCGC00169706-02	180.078644	0.69217	negative	nihnp	pluskal_nih_06P_C9_id
UEXPKLJRGIWQBF-CSKARUKUSA-N	UEXPKLJRGIWQBF	CC1(C)C=Cc2c(ccc(C(=O)C=Cc3ccccc3)c2O)O1	CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2O)O1	lonchocarpin	lonchocarpin;31501-55-0;(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one;Lonchocarpine;2-Propen-1-one, 1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-phenyl-, (E)-;(2E)-1-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-phenyl-2-propen-1-one;CHEMBL457644;DTXSID60185403;CHEBI:187208;LMPK12120012;(E)-1-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-phenyl-2-propen-1-one;NCGC00187466-01;NCGC00187466-02;J3.547.664D;(E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-phenylprop-2-en-1-one;1-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-phenyl-2-propene-1-one;NCGC00187466-03!(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one;NCGC00187466-03	306.125594	3.3835500000000027	positive	nihnp	pluskal_nih_06P_C9_id
RLNIWODKAMVILO-VOTSOKGWSA-N	RLNIWODKAMVILO	CCCCCC(O)C=CC(=O)O	CCCCCC(O)/C=C/C(=O)O	4-hydroxy-2-nonenoic acid	4-hydroxy-2-nonenoic acid;trans-4-hydroxy-2-nonenoic acid;(E)-4-hydroxynon-2-enoic Acid;(E)-4-Hydroxy-2-nonenoic acid;95087-42-6;4-hydroxynon-2-enoic acid;4-hydroxynonenoic acid;4-HNA;4HNA;SCHEMBL2494371;CHEBI:86180;CHEBI:143086;DTXSID901335978;HY-N10923;(2E)-4-HYDROXYNON-2-ENOIC ACID;CS-0637575;NCGC00381397-01!(E)-4-hydroxynon-2-enoic acid;NCGC00381397-01	172.109944	1.5684	missing	nihnp	pluskal_nih_06P_C9_id
ZCLDVNJXGNOJKY-UHFFFAOYSA-N	ZCLDVNJXGNOJKY	Cc1c(C)c(O)c(C)c(=O)o1	Cc1c(C)c(O)c(C)c(=O)o1	4-hydroxy-3,5,6-trimethyl-2H-pyran-2-one	4-hydroxy-3,5,6-trimethyl-2H-pyran-2-one;4-hydroxy-3,5,6-trimethylpyran-2-one;50405-44-2;CHEMBL54204;SCHEMBL12019531;DTXSID00715920;CHEBI:181535;BDBM50405201;3,5,6-Trimethyl-4-hydroxy-2H-pyran-2-one;NCGC00381399-01!4-hydroxy-3,5,6-trimethylpyran-2-one;NCGC00381399-01	154.062994	1.54401	both	nihnp	pluskal_nih_06P_C9_id
YKTRFCJDTCAPSG-AATRIKPKSA-N	YKTRFCJDTCAPSG	CCC=Cc1c(C)oc(=O)cc1OC	CC/C=C/c1c(C)oc(=O)cc1OC	5-[(E)-but-1-enyl]-4-methoxy-6-methylpyran-2-one	5-[(E)-but-1-enyl]-4-methoxy-6-methylpyran-2-one;NCGC00381400-01	194.094294	2.7080800000000007	positive	nihnp	pluskal_nih_06P_C9_id
OBBCRPUNCUPUOS-UHFFFAOYSA-N	OBBCRPUNCUPUOS	COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O	COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O	Tectorigenin	Tectorigenin;548-77-6;Tectorigenine;4',5,7-Trihydroxy-6-methoxyisoflavone;5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one;K 251T;5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one;4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-;5,7,4'-Trihydroxy-6-methoxyisoflavone;5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one;CHEBI:9429;CHEMBL242740;855130H9CO;BRN 0305601;4',5',7-trihydroxy-6-methoxyisoflavone;UNII-855130H9CO;Spectrum_000761;SpecPlus_000145;TECTORIGENIN [MI];KBioSS_001241;5-18-05-00311 (Beilstein Handbook Reference);ISOFLAVONE, 4',5,7-TRIHYDROXY-6-METHOXY-;DivK1c_006241;SCHEMBL351641;GTPL9738;KBio1_001185;KBio2_001241;KBio2_003809;KBio2_006377;Tectorigenin, analytical standard;DTXSID50203286;EX-A6676;HY-N0792;BDBM50241222;LMPK12050385;MFCD00597094;s9122;AKOS015897084;CCG-267463;AS-56397;CS-0009804;FT-0688353;T3729;A870334;Q-100619;Q3517006;5,7-Dihydroxy-3-(4-hydroxy-phenyl)-6-methoxy-chromen-4-one;NCGC00385060-01	300.063388	0.8272099999999998	both	nihnp	pluskal_nih_06P_C9_id
ZJSJQWDXAYNLNS-XJUVHSKASA-N	ZJSJQWDXAYNLNS	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)c1	CHEBI:139420	CHEBI:139420;2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00347700-02	682.247285	-3.822659999999989	both	nihnp	pluskal_nih_06P_C10_id
PDTCYIZPTRRYOT-UHFFFAOYSA-N	PDTCYIZPTRRYOT	COC(=O)CCc1cc(OC)c(O)cc1	COC(=O)CCc1cc(OC)c(O)cc1	56024-44-3	56024-44-3;methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate;Methyl 3-(4-Hydroxy-3-methoxyphenyl)propionate;Dihydro Ferulic Acid Methyl Ester;Methyl Dihydroferulate;Methyl 3-[4-Hydroxy-3-(methyloxy)phenyl]propanoate;Methyl Hydroferulate;SCHEMBL490876;CHEMBL226919;dihydroferulic acid methyl ester;Benzenepropanoic acid, 4-hydroxy-3-methoxy, methyl ester;DTXSID40335186;MFCD11975434;AKOS025393420;MS-9665;DA-32850;Methyl 4-hydroxy-3-methoxybenzenepropanoate;FT-0666947;M1803;methyl3-(4-hydroxy-3-methoxyphenyl)propanoate;methyl 3-(3-methoxy-4-hydroxyphenyl)propionate;T72619;EN300-6490031;4-hydroxy-3-methoxyphenylpropionic acid methyl ester;Hydrocinnamic acid, 4-hydroxy-3-methoxy-, methyl ester;3-(4-Hydroxy-3-methoxyphenyl)propionic Acid Methyl Ester;Benzenepropanoic acid, 4-hydroxy-3-methoxy-, methyl ester;NCGC00381401-01	210.089209	0.5268699999999997	missing	nihnp	pluskal_nih_06P_C10_id
ZVVZLQBYQRVNQJ-UHFFFAOYSA-N	ZVVZLQBYQRVNQJ	CC(=O)C1=C(C)NC(C)CC1=O	CC(=O)C1=C(C)NC(C)CC1=O	NCGC00381402-01	NCGC00381402-01	167.094629	0.8002999999999998	both	nihnp	pluskal_nih_06P_C10_id
LAPUFWKKGOUUAN-UHFFFAOYSA-N	LAPUFWKKGOUUAN	Cc1cc2c(C)cc(O)cc2c(=O)o1	Cc1cc2c(C)cc(O)cc2c(=O)o1	7-Hydroxy-3,5-dimethyl-1H-isochromen-1-one	7-Hydroxy-3,5-dimethyl-1H-isochromen-1-one;7-hydroxy-3,5-dimethyl-isochromen-1-one;1401353-58-9;CHEMBL3437593;7-hydroxy-3, 5-dimethyl-isochromen-1-one;NCGC00381405-01!7-hydroxy-3,5-dimethylisochromen-1-one;NCGC00381405-01	190.062994	2.01508	both	nihnp	pluskal_nih_06P_C10_id
RGRXZGKXEJHPQQ-UHFFFAOYSA-N	RGRXZGKXEJHPQQ	CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O	CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O	Flavoglaucin	Flavoglaucin;523-73-9;2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde;CHEBI:68188;CCRIS 6491;6-Heptyl-3-(3-methyl-2-butenyl)gentisaldehyde;CHEMBL1813664;DTXSID60200327;2-Heptyl-3,6-dihydroxy-5-(3-methyl-2-butenyl)benzaldehyde;BS-1106;Q27136682;Benzaldehyde, 2-heptyl-3,6-dihydroxy-5-(3-methyl-2-butenyl)-;NCGC00381406-01!2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde;NCGC00381406-01	304.203845	3.842950000000004	negative	nihnp	pluskal_nih_06P_C10_id
SOPVQGCZAWJHCX-AQGNREDRSA-N	SOPVQGCZAWJHCX	O=C(C=Cc1ccc(O)cc1)OC1C(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)OC(CO)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O	NCGC00385052-01![(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	NCGC00385052-01![(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00385052-01	756.190164	-3.0768099999999987	both	nihnp	pluskal_nih_06P_C10_id
VPGMCCIECGDASG-UHFFFAOYSA-N	VPGMCCIECGDASG	COc1c(OC)c2c(C(=O)CC(c3ccccc3)O2)c(O)c1	COc1c(OC)c2c(C(=O)CC(c3ccccc3)O2)c(O)c1	CHEMBL1082119	CHEMBL1082119;LMPK12140659;AKOS032948218;5-hydroxy-7,8-dimethoxy-2-phenyl-chroman-4-one;A894288;B0005-190300;NCGC00385064-01!5-hydroxy-7,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one;NCGC00385064-01	300.099774	1.15684	missing	nihnp	pluskal_nih_06P_C10_id
XJQPQKLURWNAAH-UHFFFAOYSA-N	XJQPQKLURWNAAH	COc1c(O)ccc(CNC(=O)CCCCCCC(C)C)c1	COc1c(O)ccc(CNC(=O)CCCCCCC(C)C)c1	Dihydrocapsaicin	Dihydrocapsaicin;19408-84-5;6,7-Dihydrocapsaicin;N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide;8-Methyl-N-vanillylnonanamide;dihydro capsaicin;Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide;CHEBI:46932;Nonanamide, 8-methyl-N-vanillyl-;8-methyl dihydrocapsaicin;8-methyl-N-vanillyl-nonanamide;N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methylnonanamide;W9BV32M08A;Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-;TNP00314;1330261-21-6;CCRIS 1589;SR-01000075976;BRN 2815150;UNII-W9BV32M08A;Dihydrocapsacine;MFCD00057794;Dihydrocapsaicin,(S);Lopac-M-1022;CAPSAICIN, DIHYDRO-;Lopac0_000782;CCRIS1589;MLS002153458;SCHEMBL119080;CHEMBL311158;DTXSID4041864;DIHYDROCAPSAICIN [USP-RS];HMS2232L10;HMS3262M06;HMS3371M21;HMS3649N17;BCP09851;HY-N0361;Dihydrocapsaicin, analytical standard;Tox21_500782;BDBM50231198;STL570272;ZB1859;AKOS016009558;CCG-204867;LP00782;SDCCGSBI-0050760.P002;NCGC00015645-01;NCGC00015645-02;NCGC00015645-03;NCGC00015645-04;NCGC00015645-05;NCGC00015645-06;NCGC00015645-13;NCGC00094119-01;NCGC00094119-02;NCGC00094119-03;NCGC00261467-01;AC-23369;AS-77558;SMR001230817;DB-044848;CS-0008911;EU-0100782;FT-0624952;S9086;Dihydrocapsaicin, from Capsicum sp., >=85%;A14534;C16952;M 1022;Q-100236;Q5276422;SR-01000075976-1;SR-01000075976-6;DIHYDROCAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC];N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-Nonanamide;N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnonenamide;Dihydrocapsaicin, United States Pharmacopeia (USP) Reference Standard;NCGC00015645-08	307.214744	3.0340700000000016	positive	nihnp	pluskal_nih_06P_C11_id
OMQVQJDDMZUVNL-UHFFFAOYSA-N	OMQVQJDDMZUVNL	CC(C)CCC(O)C1CC(CO)OC1=O	CC(C)CCC(O)C1CC(CO)OC1=O	MEGxm0_000216	MEGxm0_000216;ACon1_000903;NCGC00169246-01;5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one;NCGC00169246-02	216.136159	0.7074999999999998	negative	nihnp	pluskal_nih_06P_C11_id
DZTHIGRZJZPRDV-UHFFFAOYSA-N	DZTHIGRZJZPRDV	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	N-Acetyl-DL-tryptophan	N-Acetyl-DL-tryptophan;87-32-1;Ac-DL-Trp-OH;N-Acetyltryptophan;DL-Acetyltryptophan;acetyltryptophan;2-acetamido-3-(1H-indol-3-yl)propanoic acid;Tryptophan, N-acetyl-;DL-N-Acetyltryptophan;N-Acetyl-DL-tryptophane;DL-Tryptophan, N-acetyl-;NSC49124;MFCD00005644;NSC 49124;Tryptophan, N-acetyl-, DL-;CHEBI:70976;4460NBV53F;N-Acetyl-Trp-OH;NSC-49124;N-acetyl tryptophan;N-Acetyltryptophan #;N-Acetyl-DL-Tryptophen;Nalpha-acetyl-DL-tryptophan;N-alpha-Acetyl-DL-Tryptophan;UNII-4460NBV53F;MFCD00065976;NSC-90726;n-acetyltryptophane;EINECS 201-739-3;Acetyl-dl-tryptophan;N-a-AcetylTryptophan;N-Acetyl DL-Tryptophan;N-acetyl-D,L-tryptophan;d,l-alpha-Acetylamino-3-indolepropionic acid;Cambridge id 5117020;N-|A-Acetyl-DL-Tryptophan;NCIOpen2_005595;Oprea1_817403;SCHEMBL57140;ACETYLTRYPTOPHAN, DL-;CBDivE_014228;2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid;MLS000686793;CHEMBL1905494;ACon1_001308;BDBM91686;DZTHIGRZJZPRDV-UHFFFAOYSA-;ACETYLTRYPTOPHAN [WHO-DD];DTXSID40861672;HMS2271L03;HMS3372O11;ACETYLTRYPTOPHAN, DL- [II];ACT05774;NSC90726;BBL000688;CCG-41706;STK367673;AKOS000120599;AKOS016040255;AM82276;CS-W012698;HY-W011982;N-ACETYLTRYPTOPHAN [EP MONOGRAPH];AC-19242;AC-27041;NCI60_004180;SMR000339886;SY036184;SY036799;VS-00668;DB-041633;DB-045994;DB-056991;A0120;dl-.alpha.-Acetamidoindole-3-propionic acid;FT-0629814;FT-0633493;FT-0634178;DL-.alpha.-Acetylamino-3-indolepropionic acid;EN300-18555;2-acetamido-3-(1H-indol-3-yl)-propionic acid;A-1810;A13889;d,l-.alpha.-Acetylamino-3-indolepropionic acid;2-Acetylamino-3-(1H-indol-3-yl)propionic acid;AB00637124-07;A804795;SR-01000597217;J-300264;SR-01000597217-1;SR-01000597217-2;BRD-A18626878-001-01-6;Q27139225;Z85881713;3AD26BD1-C587-4301-9682-DA13678CE54F;NCGC00180645-03	246.100442	0.8165699999999998	negative	nihnp	pluskal_nih_06P_C11_id
YPZBTERWDWUANF-UHFFFAOYSA-N	YPZBTERWDWUANF	CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C	CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C	[2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate	[2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate;NCGC00347534-02	706.377571	1.9167000000000007	both	nihnp	pluskal_nih_06P_C11_id
CWAJEURPJYKGRL-UHFFFAOYSA-N	CWAJEURPJYKGRL	CC1=C2CC3OC3(C)CCC3OC3(C)CC2OC1=O	CC1=C2CC3OC3(C)CCC3OC3(C)CC2OC1=O	CHEBI:181167	CHEBI:181167;NCGC00381407-02;NCGC00381407-01!;5,10,15-Trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadec-1(15)-en-14-one;NCGC00381407-01	264.136159	2.1173	missing	nihnp	pluskal_nih_06P_C11_id
DGADHBAZBHETGH-UHFFFAOYSA-N	DGADHBAZBHETGH	COC1OC(=O)C2=C1C1(C)CCCC(C)(C)C1CC2O	COC1OC(=O)C2=C1C1(C)CCCC(C)(C)C1CC2O	CHEBI:182220	CHEBI:182220;NCGC00381408-02;4-hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one;4-hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzouran-3-one;NCGC00381408-01!4-hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one;NCGC00381408-01	280.167459	2.409500000000001	missing	nihnp	pluskal_nih_06P_C11_id
OFCNGPVEUCUWSR-NSCUHMNNSA-N	OFCNGPVEUCUWSR	CC=CC(O)CC(=O)O	C/C=C/C(O)CC(=O)O	(E)-3-Hydroxyhex-4-enoic acid	(E)-3-Hydroxyhex-4-enoic acid;TRANS-3-HYDROXYHEX-4-ENOIC ACID;26811-78-9;81357-32-6;3-HYDROXYHEX-4-ENOIC ACID;13893-40-8;trans-3-Hydroxyhex-4-enoic acid, min. 95 % (1H-NMR);SCHEMBL667905;(4E)-3-Hydroxy-4-hexenoic acid;MFCD09834741;AKOS006328957;NCGC00381409-01	130.062994	0.3981	missing	nihnp	pluskal_nih_06P_C11_id
WPOYJLMQCBFDQM-UHFFFAOYSA-N	WPOYJLMQCBFDQM	CCCCCC1CC(O)CC(=O)O1	CCCCCC1CC(O)CC(=O)O1	SCHEMBL9420002	SCHEMBL9420002;(+)-3-hydroxydecano-5-lactone;3,5-Dihydroxydecanoic acid 1,5-lactone;4-hydroxy-6-pentyl-tetrahydropyran-2-one;4-Hydroxy-6-pentyltetrahydro-2H-pyran-2-one #;2H-Pyran-2-one, tetrahydro-4-hydroxy-6-pentyl-;NCGC00381410-01	186.125594	1.6332	missing	nihnp	pluskal_nih_06P_C11_id
JPUKWEQWGBDDQB-QSOFNFLRSA-N	JPUKWEQWGBDDQB	O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	Astragalin	"Astragalin;480-10-4;Astragaline;Kaempferol 3-O-glucoside;kaempferol-3-glucoside;Kaempferol 3-glucoside;Kaempferol-3-O-glucoside;3-Glucosylkaempferol;asragalin;Kaempferol-3-beta-monoglucoside;Kaempferol-3-beta-glucopyranoside;3,4',5,7-Tetrahydroxyflavone-3-glucoside;Kaempferol 3-O-beta-D-glucopyranoside;4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-;APM8UQ3Z9O;Kaempferol 3-O-beta-D-glucoside;CHEMBL233930;CHEBI:30200;MFCD00075932;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Kaempferol 3-O-.beta.-D-glucopyranoside;Kaempferol-3-D-glucoside;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one;UNII-APM8UQ3Z9O;Kaempferol 3-beta-D-glucopyranoside, >=97.0% (HPLC);Astraglin;Kaempferol 3-beta-D-glucopyranoside;Kaempferol 3-D-glucoside;3-O-b-D-Glucopyranoside;SCHEMBL23897;K5;MLS002473092;MEGxp0_000168;ACon1_001224;cid_5282102;Kaempferol 3-b-D-glucopyranoside;BDBM226182;DTXSID801017739;GLXC-13293;HMS2227A14;HY-N0015;kaempferol-3-O-beta-glucopyranoside;BDBM50241243;s9289;ZB1884;KAEMPFEROL 3-O-GLUCOPYRANOSIDE;AKOS015896779;CCG-269212;CS-3720;Kaempferol 3-O-beta-D-glucoside (6);KAEMPFEROL 3-.BETA.-D-GLUCOSIDE;KAEMPFEROL 3-O-.BETA.-GLUCOSIDE;Kaempferol-3-O-.beta.-D-glucopyranoside;NCGC00163580-01;NCGC00163580-02;AC-35088;SMR001397194;KAEMPFEROL 3-O-.BETA.-D-GLUCOSIDE;Kaempferol 3-glucoside, analytical standard;3,4'',5,7-Tetrahydroxyflavone-3-glucoside;3-((2S,3R,4S,5S,6R)-;KAEMPFEROL 3-.BETA.-D-GLUCOPYRANOSIDE;3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-;A827420;SR-05000002271;Q-100517;Q4811191;SR-05000002271-2;3-O-b-D-Glucopyranosyloxy-4',5,7-trihydroxyflavone;BRD-K44487476-001-01-5;(2S,3S)-DIHYROKAEMPFEROL 3-O-.BETA.-D-GLUCOSIDE;4',5,7-TRIHYDROXYFLAVONE 3-.BETA.-D-GLUCOPYRANOSIDE;KAEMPFEROL 3-O-GLUCOSIDE (CONSTITUENT OF GINKGO) [DSC];""Astragaline;3-Glucosylkaempferol;Kaempferol 3--D-glucopyranoside"";Kaempferol 3-glucoside, primary pharmaceutical reference standard;5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl .beta.-D-glucopyranoside;4H-1-BENZOPYRAN-4-ONE, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one;NCGC00163580-03"	448.100561	-2.0026899999999994	both	nihnp	pluskal_nih_06P_C12_id
ZUNJWEGRDSXKIO-UHFFFAOYSA-N	ZUNJWEGRDSXKIO	C=C(CCCCCCCC(=O)O)C(=O)OC	C=C(CCCCCCCC(=O)O)C(=O)OC	9-methoxycarbonyldec-9-enoic acid	9-methoxycarbonyldec-9-enoic acid;913690-67-2;9-(METHOXYCARBONYL)DEC-9-ENOIC ACID;MEGxm0_000009;ACon0_000888;ACon1_000246;CHEBI:176814;DTXSID901346103;9-(Methoxycarbonyl)-9-decenoic acid;NCGC00180743-01;BRD-K50592225-001-01-7;9-methoxycarbonyldec-9-enoic acid, >=95% (LC/MS-ELSD);NCGC00180743-02	228.136159	2.5309	missing	nihnp	pluskal_nih_06P_C12_id
RUHPVABIDKCXIA-UHFFFAOYSA-N	RUHPVABIDKCXIA	COc1cc(C=O)cc(OC)c1OCC=C(C)C	COc1cc(C=O)cc(OC)c1OCC=C(C)C	C14H18O4	C14H18O4;74474-51-4;3,5-dimethoxy-4-(3-methylbut-2-enoxy)benzaldehyde;MEGxp0_001826;DTXSID50636010;3,5-Dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde;NCGC00381412-01	250.120509	1.41936	missing	nihnp	pluskal_nih_06P_C12_id
VVBIGJOVPZMWGU-UHFFFAOYSA-N	VVBIGJOVPZMWGU	Cc1cc(O)c(C)c(=O)o1	Cc1cc(O)c(C)c(=O)o1	5192-62-1	5192-62-1;4-Hydroxy-3,6-dimethyl-2H-pyran-2-one;3,6-Dimethyl-4-hydroxy-2-pyrone;4-hydroxy-3,6-dimethylpyran-2-one;CHEMBL51918;2H-Pyran-2-one, 4-hydroxy-3,6-dimethyl-;4-Hydroxy-3,6-dimethyl-2-pyrone;HDMPO;Methyl triacetic lactone;SCHEMBL805313;USF 2550A;USF-2550A;DTXSID20199884;3,6-Dimethyl-2-hydroxy-4-pyrone;BDBM50405197;MFCD00090424;AKOS022175651;TS-01824;DB-022130;4-Hydroxy-3,6-dimethyl-2H-pyran-2-one #;FT-0647370;methyl?5-methoxybenzo[b]thiophene-2-carboxylate;A871120;NCGC00381413-01!4-hydroxy-3,6-dimethylpyran-2-one;NCGC00381413-01	140.047344	1.2902999999999998	both	nihnp	pluskal_nih_06P_C12_id
NJYYDRBRLSOFNG-UHFFFAOYSA-N	NJYYDRBRLSOFNG	CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)C	CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)C	CHEBI:182797	CHEBI:182797;[3-Methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate;NCGC00381416-01![3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate;NCGC00381416-01	510.267627	-1.1017999999999963	both	nihnp	pluskal_nih_06P_C12_id
SNZZAHRDXCGWEM-UHFFFAOYSA-N	SNZZAHRDXCGWEM	COc1c(O)ccc(CC2COC(c3cc(O)c(O)cc3)C2CO)c1	COc1c(O)ccc(CC2COC(c3cc(O)c(O)cc3)C2CO)c1	Taxiresinol	Taxiresinol;40951-69-7;4-[4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol;4-(4-(4-Hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl)benzene-1,2-diol;4-{4-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}benzene-1,2-diol;starbld0001263;SCHEMBL13557927;DTXSID20670108;NCGC00385065-01!4-[4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol;NCGC00385065-01	346.141638	0.3916399999999999	negative	nihnp	pluskal_nih_06P_C12_id
DDNPCXHBFYJXBJ-UHFFFAOYSA-N	DDNPCXHBFYJXBJ	COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)c(OC)c2=O	COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)c(OC)c2=O	22697-65-0	22697-65-0;3,6-Dimethoxyapigenin;4',5,7-Trihydroxy-3,6-dimethoxyflavone;6-Methoxykaempferol 3-methyl ether;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7,4'-Trihydroxy-3,6-dimethoxyflavone;CHEMBL351607;5V53651JOR;NSC271638;NSC-271638;trihydroxy-flavone;VISCOSINE;UNII-5V53651JOR;SCHEMBL1156264;3,6-Dimethoxy-5,7,4'-;3,6-DIMETHOXY KAEMPFEROL;DTXSID00177221;6-Methoxykaempferol 3-methylether;GALETIN 3,6-DIMETHYL ETHER;BDBM50292535;LMPK12112867;6-Hydroxykaempferol 3,6-dimethylether;AKOS025287972;6-METHOXY-3-O-METHYLKAEMPFEROL;4'',5,7-Trihydroxy-3,6-Dimethoxyflavone;6-HYDROXYKAEMPFEROL 3,6-DIMETHYL ETHER;FLAVONE, 4',5,7-TRIHYDROXY-3,6-DIMETHOXY-;4',5,7-Trihydroxy-3,6-dimethoxyflavone, >=90% (LC/MS-ELSD);5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3,6-dimethoxy-chromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one;5,7-Dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one;4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3,6-DIMETHOXY-;NCGC00385069-01	330.073953	0.3733999999999998	missing	nihnp	pluskal_nih_06P_C12_id
DORNRAAPIXGDPH-UHFFFAOYSA-N	DORNRAAPIXGDPH	CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C	CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C	MEGxm0_000178	MEGxm0_000178;ACon0_000444;ACon1_000487;CHEBI:181509;NCGC00169031-01;BRD-A46378439-001-01-2;[6-(2-formamido-3-methylbutanoyl)oxy-2,3,4,5-tetrahydroxyhexyl] 2-formamido-3-methylbutanoate;[6-(2-ormamido-3-methylbutanoyl)oxy-2,3,4,5-tetrahydroxyhexyl] 2-ormamido-3-methylbutanoate;NCGC00169031-03![6-(2-formamido-3-methylbutanoyl)oxy-2,3,4,5-tetrahydroxyhexyl] 2-formamido-3-methylbutanoate;NCGC00169031-03	436.205695	-2.9423999999999912	both	nihnp	pluskal_nih_06P_E2_id
BSSWIRVAMSGQMG-RTTXQYISSA-N	BSSWIRVAMSGQMG	C=C(C(=O)O)C1CCC2(C)C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC43)C2C1	C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1	2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid	2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid;MEGxp0_000509;ACon0_000232;ACon1_000400;CHEBI:183865;NCGC00169113-01;BRD-A57355609-001-01-0;NCGC00169113-03	510.261754	4.518500000000004	both	nihnp	pluskal_nih_06P_E2_id
JGHUOJAZXGSFRI-HOWDAYCMSA-N	JGHUOJAZXGSFRI	COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccccc1	COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccccc1	Jasminoside	Jasminoside;MEGxp0_001454;ACon1_001040;NCGC00169733-01;BRD-K73636052-001-01-3;NCGC00169733-03	550.168641	-0.5647099999999969	both	nihnp	pluskal_nih_06P_E2_id
DKEANOQWICTXTP-UHFFFAOYSA-N	DKEANOQWICTXTP	C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC	C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC	Murrangatin	"Murrangatin;Minumicrolin;NSC684434;37126-91-3;88546-96-7;MEGxp0_000859;8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one;CHEMBL1995524;ACon1_001737;CHEBI:181492;8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one;""8-[(1S,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one; (+)-Murpanidin"";""rel-(-)-8-[(1R,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one; [7-Methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl)]coumarin"";NSC-684434;NCI60_030360;BRD-A17246102-001-01-2;8-(1,2-Dihydroxy-3-methyl-3-butenyl)-7-methoxy-2H-chromen-2-one;8-(1,2-dihydroxy-3-methyl-but-3-enyl)-7-methoxy-chromen-2-one;7-Methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl)-2H-1-benzopyran-2-one;NCGC00180191-03!8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one;NCGC00180191-03"	276.099774	1.7263499999999998	positive	nihnp	pluskal_nih_06P_E2_id
XQJFWXFZEDKVQR-UHFFFAOYSA-N	XQJFWXFZEDKVQR	CC(C)=CC(O)C12OC1C(=O)C1=C(C2=O)C2OC(C)C1C1C(C)OC=C3C(=O)C4(C(O)C=C(C)C)OC4C(=O)C321	CC(C)=CC(O)C12OC1C(=O)C1=C(C2=O)C2OC(C)C1C1C(C)OC=C3C(=O)C4(C(O)C=C(C)C)OC4C(=O)C321	CHEBI:182037	CHEBI:182037;NCGC00347745-02!;6,18-Bis(1-hydroxy-3-methylbut-2-enyl)-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-diene-3,7,15,19-tetrone;NCGC00347745-02	552.199547	0.8382999999999994	negative	nihnp	pluskal_nih_06P_E2_id
TUSDEZXZIZRFGC-IHMVBCRFSA-N	TUSDEZXZIZRFGC	O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)OC(C2O)C1O)c1cc(O)c(O)c(O)c1	O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1	NCGC00385057-01!	NCGC00385057-01!;NCGC00385057-01	634.080614	-5.002339999999992	negative	nihnp	pluskal_nih_06P_E2_id
DCTLJGWMHPGCOS-UHFFFAOYSA-N	DCTLJGWMHPGCOS	CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3ccc(O)cc3)c(=O)c2c1O	CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3ccc(O)cc3)c(=O)c2c1O	Osajin	Osajin;482-53-1;CHEBI:7797;83R5N9X74B;NSC21565;NSC-21565;5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one;4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 5-hydroxy-3-(p-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-;4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 5-hydroxy-3-(p-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)- (8CI);3'-DEOXYPOMIFERIN;UNII-83R5N9X74B;5'-O-DEMETHYLSCANDINONE;NSC 21565;1-adamantylmethacrylate;Spectrum_000234;SpecPlus_000197;OSAJIN [INCI];Spectrum2_000175;Spectrum3_000225;Spectrum4_001527;Spectrum5_000034;OSAJIN [MI];Oprea1_003228;Oprea1_066678;BSPBio_001869;KBioGR_001934;KBioSS_000714;SPECTRUM201595;MLS001049118;DivK1c_006293;SCHEMBL571689;SPBio_000069;CHEMBL238188;MEGxp0_001415;ACon1_002463;KBio1_001237;KBio2_000714;KBio2_003282;KBio2_005850;KBio3_001369;DTXSID10964028;HMS2269P11;EX-A4870;HY-N3125;BDBM50442397;CCG-38383;LMPK12050201;STK396323;Osajin, >=95% (LC/MS-ELSD);AKOS000546821;SDCCGMLS-0066875.P001;NCGC00095510-01;NCGC00095510-02;NCGC00095510-03;NCGC00169822-01;NCGC00169822-02;AC-36736;MS-26916;SMR000386948;CS-0023313;FT-0755262;SR-01000738732;SR-01000738732-2;BRD-K01836637-001-03-6;BRD-K01836637-001-12-7;Q27107586;B0005-142884;4H,2-b:3,4-b']dipyran-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-;4H,2-b:3,4-b']dipyran-4-one, 5-hydroxy-3-(p-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-;4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 5-HYDROXY-3-(4-HYDROXYPHENYL)-8,8-DIMETHYL-6-(3-METHYL-2-BUTEN-1-YL)-;4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 5-HYDROXY-3-(4-HYDROXYPHENYL)-8,8-DIMETHYL-6-(3-METHYL-2-BUTENYL)-;4H,8H-BENZO(1,2-B:3,4-B)DIPYRAN-4-ONE, 5-HYDROXY-3-(P-HYDROXYPHENYL)-8,8-DIMETHYL-6-(3-METHYL-2-BUTENYL)-;5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-4H,8H-pyrano[2,3-f]chromen-4-one;5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one;5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one;5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-4H,8H-pyrano[2,3-f]chromen-4-one;NCGC00095510-05	404.162374	4.158900000000005	missing	nihnp	pluskal_nih_06P_E3_id
DQBVFTJNUYZVQL-UHFFFAOYSA-N	DQBVFTJNUYZVQL	CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O	5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one	5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one;ACon1_002010;CHEBI:139465;NCGC00179918-01;BRD-A68022846-001-01-6;NCGC00179918-02	564.147906	-2.862889999999998	both	nihnp	pluskal_nih_06P_E3_id
JUXUXBIHGDQKND-UHFFFAOYSA-N	JUXUXBIHGDQKND	CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O	CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O	CHEMBL3608362	CHEMBL3608362;BDBM50114429;2,2,6,6-Tetramethyl-5-hydroxy-4-(alpha-isopropyl-2,4,6-trihydroxy-3-isobutyrylbenzyl)-4-cyclohexene-1,3-dione;5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione;NCGC00347874-02	432.214803	2.901350000000002	negative	nihnp	pluskal_nih_06P_E3_id
APSZCQZJXWEGJS-UHFFFAOYSA-N	APSZCQZJXWEGJS	O=C1C(O)=C(c2ccccc2)C2CCCN12	O=C1C(O)=C(c2ccccc2)C2CCCN12	Phenopyrrozin	Phenopyrrozin;2-hydroxy-1-phenyl-5,6,7,8-tetrahydropyrrolizin-3-one;CHEMBL4242149;5,6,7,7a-tetrahydro-2-hydroxy-1-phenyl-3h-pyrrolizin-3-one;NCGC00381431-01	215.094629	1.90559	missing	nihnp	pluskal_nih_06P_E3_id
ZVUYNAQSHSSBDQ-UHFFFAOYSA-N	ZVUYNAQSHSSBDQ	COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)cc5c(c34)oc(=O)c3c(C)ccc(C(=O)O)c35)OC(C)C(O)C2O)C1O	COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)cc5c(c34)oc(=O)c3c(C)ccc(C(=O)O)c35)OC(C)C(O)C2O)C1O	NCGC00381433-01!4-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-7-methyl-6-oxonaphtho[1,2-c]isochromene-10-carboxylic acid	NCGC00381433-01!4-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-7-methyl-6-oxonaphtho[1,2-c]isochromene-10-carboxylic acid;NCGC00381433-01	642.194856	0.1042100000000002	both	nihnp	pluskal_nih_06P_E3_id
PVAWVKQDYYTSIE-UHFFFAOYSA-N	PVAWVKQDYYTSIE	CCCCCCCCCCC(C)C1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C1C	CCCCCCCCCCC(C)C1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C1C	CHEBI:182137	CHEBI:182137;13-dodecan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone;NCGC00381435-01!13-dodecan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone;NCGC00381435-01	541.372701	2.198300000000001	both	nihnp	pluskal_nih_06P_E3_id
DZRVGBRAMLSZDQ-HSMQXHTESA-N	DZRVGBRAMLSZDQ	COC(=O)c1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc(OC)cc1	COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1	Primeverin	Primeverin;154-60-9;methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate;Primverin, HPLC Grade;DTXSID40165506;NCGC00385068-02;Benzoic acid, 4-methoxy-2-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-, methyl ester;NCGC00385068-02_C20H28O13_Benzoic acid, 4-methoxy-2-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-, methyl ester;NCGC00385068-01	476.152991	-3.855729999999992	both	nihnp	pluskal_nih_06P_E3_id
SEBFKMXJBCUCAI-HKTJVKLFSA-N	SEBFKMXJBCUCAI	COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1	COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1	silibinin	"silibinin;Silybin;22888-70-6;Silibinin A;Silybin A;Silymarin I;Flavobin;SILYMARIN;Silibinine;Silymarine I;Silibininum;Silibinina;Silibinin [INN];Silliver;Silybine;Flavobin Spofa;36804-17-8;(2R,3R)-3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one;NSC-651520;CHEBI:9144;(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;DTXSID8026018;33X338MNE4;Silibinin (INN);NSC651520;NCGC00091057-01;1265089-69-7;DTXCID106018;silybinin;Silymarine;Silibinine [INN-French];Silibininum [INN-Latin];Silibinina [INN-Spanish];7C3MT;(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one;(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one;(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 2-((2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-;CAS-22888-70-6;EINECS 245-302-5;NSC 651520;""Silybin;Silibinin A;Silymarin I"";(+/-)-SILYBIN;UNII-33X338MNE4;CCRIS 9378;MFCD00872186;4H-1-Benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-;802918-57-6;Legalon (TN);Silibinin (Silybin);Spectrum2_001694;Spectrum3_001132;Spectrum4_001978;Spectrum5_001893;SILYBIN A [MI];BSPBio_002623;KBioGR_002481;MLS001304057;SCHEMBL324884;SPECTRUM1505256;SPBio_001648;CHEMBL431701;MEGxp0_001301;GTPL12449;KBio3_002123;HMS1922P05;HMS2232P03;AMY28808;Tox21_111070;Tox21_200755;BDBM50084982;CCG-38779;s2357;Methanone, cyclohexyl-1-pyrrolidinyl-;AKOS004119918;Tox21_111070_1;( inverted exclamation markA)-SILYBIN;DB09298;DS-9661;SDCCGMLS-0066916.P001;SMP2_000323;NCGC00091057-02;NCGC00091057-03;NCGC00091057-05;NCGC00258309-01;Silybin A (constituent of milk thistle);3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone;4H-1-Benzopyran-4-one, 2,3-dihydro-2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-3,5,7-trihydroxy-, (2R-(2-alpha,3-beta,6(2R*,3R*)))-;4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-(2alpha,3beta,6(2R*,3R*)))-;BP-30210;HY-13748;SMR000718776;SBI-0207018.P001;CS-0226432;D08515;E82516;AB00876265_06;Q425702;SR-01000799140;Q-100291;SR-01000799140-2;BRD-K80353138-001-02-2;BRD-K80353138-001-07-1;SILYBIN A (CONSTITUENT OF MILK THISTLE) [DSC];(2R,3R)-3,5,7-trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one;(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one;(2R,3R)-3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one;3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)- 2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone;3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-(2R,3R)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl]-(2R,3R)-3,4-dihydro-2H-4-chromenone;4H-1-Benzopyran-4-one,2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-;NCGC00091057-07"	482.121297	-1.0383000000000004	negative	nihnp	pluskal_nih_06P_E4_id
YOGANETYFUQWIM-PXJZQJOASA-N	YOGANETYFUQWIM	O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O	O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O	(+)-Volkensiflavone	(+)-Volkensiflavone;CHEBI:70330;Talbotaflavone;[3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,3-dihydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2R,3S)-;8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;27542-37-6;(+/-)-Volkensiflavone;CHEMBL463023;MEGxp0_001230;SCHEMBL13829450;ACon1_001855;NCGC00180071-01;BRD-K34101949-001-01-3;Q27138671;(2R,3S)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,3-dihydro-4H,4'H-[3,8'-bi-1-benzopyran]-4,4'-dione;NCGC00180071-02	540.105647	1.4842499999999998	both	nihnp	pluskal_nih_06P_E4_id
PBKUOHTZGOWWBK-UHFFFAOYSA-N	PBKUOHTZGOWWBK	CCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12	CCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12	CHEBI:143755	CHEBI:143755;[4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate;NCGC00347582-02	384.251189	1.937599999999999	negative	nihnp	pluskal_nih_06P_E4_id
QEIITRXHOIHGMT-UHFFFAOYSA-N	QEIITRXHOIHGMT	COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1	COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1	NCGC00381436-01!2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid	NCGC00381436-01!2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid;NCGC00381436-01	260.089603	-0.9304000000000004	negative	nihnp	pluskal_nih_06P_E4_id
GTLYLWQDKQVONL-KDOFPFPSSA-N	GTLYLWQDKQVONL	CCCCCCCCCCC(C(=O)O)C(O)(CCC(=O)OC)C(=O)O	CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O	MEGxm0_000315	MEGxm0_000315;ACon0_000699;CHEBI:182747;(2S,3S)-3-decyl-2-hydroxy-2-(3-methoxy-3-oxopropyl)butanedioic acid;NCGC00381440-01!(2S,3S)-3-decyl-2-hydroxy-2-(3-methoxy-3-oxopropyl)butanedioic acid;NCGC00381440-01	360.214803	2.9869000000000003	negative	nihnp	pluskal_nih_06P_E4_id
HBCGNAJUSBIBGA-UHFFFAOYSA-N	HBCGNAJUSBIBGA	CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C	CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C	2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00381441-01	916.503166	-0.8868999999999914	both	nihnp	pluskal_nih_06P_E4_id
JEJFTTRHGBKKEI-OKILXGFUSA-N	JEJFTTRHGBKKEI	COc1c(OC)c(OC)c2c(c1)CC(C)C(C)Cc1cc(OC)c(OC)c(OC)c1-2	COc1c(OC)c(OC)c2c(c1)C[C@@H](C)[C@@H](C)Cc1cc(OC)c(OC)c(OC)c1-2	Schizandrin A	"Schizandrin A;schisandrin A;61281-38-7;Deoxyschizandrin;Deoxyschisandrin;Wuweizisu A;(-)-Deoxyschizandrin;(+)-Deoxyschizandrin;74XQL5DO3S;69176-53-0;Dimethylgomisin J;(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene;hexamethoxy(dimethyl)[?];Di-O-methylgomisin J;(-)-Deoxyschisandrin;(-)-Dimethylgomisin J;UNII-74XQL5DO3S;schisandrin-a;""Schizandrin-A;Wuweizisu-A;Deoxyschizandrin"";MLS000728483;CHEMBL253908;GTPL2769;SCHEMBL2404905;SCHIZANDRIN A [WHO-DD];DTXSID10219222;HMS2227F15;Schisandrin A, analytical standard;(9R,10s)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene;HY-N0693;Schisandrin A, >=98% (HPLC);BDBM50485611;MFCD09026934;s3822;AKOS015960456;CCG-268845;CS-3658;AC-11192;AC-34831;BS-17208;Dibenzo(a,c)cyclooctene, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, (6R,7S,12aS)-;Dibenzo(a,c)cyclooctene, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, stereoisomer;SMR000445690;NCGC00385070-01!;C3501;A14531;SR-01000777559;SR-01000777559-3;Q15410931;Dibenzo(a,c)cyclooctene, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,10,11,12-hexamethoxy-;SCHISANDRIN A (DEOXYSCHISANDRIN) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC];(6R,7S,12aR)-5,6,7,8-Tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene;(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene;DIBENZO(A,C)CYCLOOCTENE, 5,6,7,8-TETRAHYDRO-1,2,3,10,11,12-HEXAMETHOXY-6,7-DIMETHYL-, (6R,7S,12AR)-;NCGC00385070-01"	416.219889	1.5121000000000009	positive	nihnp	pluskal_nih_06P_E4_id
CEMQZGZZHQFZOZ-UHFFFAOYSA-N	CEMQZGZZHQFZOZ	CCCCCCCCCCC1CC2=C(OC(CCCCCCC)CC2=O)C(=O)O1	CCCCCCCCCCC1CC2=C(OC(CCCCCCC)CC2=O)C(=O)O1	NCGC00381442-01	NCGC00381442-01	406.30831	6.805300000000007	missing	nihnp	pluskal_nih_06P_E5_id
JVACJZGMLHSRGA-UHFFFAOYSA-N	JVACJZGMLHSRGA	CCC(O)c1c(CO)c(OC)cc(=O)o1	CCC(O)c1c(CO)c(OC)cc(=O)o1	SCHEMBL21776517	SCHEMBL21776517;CHEBI:181011;5-(hydroxymethyl)-6-(1-hydroxypropyl)-4-methoxypyran-2-one;NCGC00381444-01!5-(hydroxymethyl)-6-(1-hydroxypropyl)-4-methoxypyran-2-one;NCGC00381444-01	214.084124	0.91216	positive	nihnp	pluskal_nih_06P_E5_id
HHHGSYFYVSQPPI-UHFFFAOYSA-N	HHHGSYFYVSQPPI	Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C	Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C	NCGC00381445-01	NCGC00381445-01	232.040544	0.41011	negative	nihnp	pluskal_nih_06P_E5_id
LQEYIIJYBJCNKH-UHFFFAOYSA-N	LQEYIIJYBJCNKH	COCc1c(O)cc(C)cc1Oc1c(O)c(O)c2C(=O)OCc2c1C	COCc1c(O)cc(C)cc1Oc1c(O)c(O)c2C(=O)OCc2c1C	NCGC00381446-01!6,7-dihydroxy-5-[3-hydroxy-2-(methoxymethyl)-5-methylphenoxy]-4-methyl-3H-2-benzofuran-1-one	NCGC00381446-01!6,7-dihydroxy-5-[3-hydroxy-2-(methoxymethyl)-5-methylphenoxy]-4-methyl-3H-2-benzofuran-1-one;NCGC00381446-01	346.105253	0.4437400000000001	negative	nihnp	pluskal_nih_06P_E5_id
BMXCNFKKXAZARW-UHFFFAOYSA-N	BMXCNFKKXAZARW	CC1CC(=O)C2=C(CCC3(O)C(=O)c4c(cccc4O)C(=O)C23)C1O	CC1CC(=O)C2=C(CCC3(O)C(=O)c4c(cccc4O)C(=O)C23)C1O	NCGC00381447-01	NCGC00381447-01	342.110338	0.6068699999999998	missing	nihnp	pluskal_nih_06P_E5_id
FJYFQXJJSFYJQV-UHFFFAOYSA-N	FJYFQXJJSFYJQV	COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1	COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1	CHEBI:181689	CHEBI:181689;DTXSID901141248;3-(3-Chloro-1,2-dihydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one;1H-2-Benzopyran-1-one, 3-(3-chloro-1,2-dihydroxypropyl)-8-hydroxy-6-methoxy-;NCGC00381449-01!3-(3-chloro-1,2-dihydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one;66018-42-6;NCGC00381449-01	300.040066	0.6322399999999998	negative	nihnp	pluskal_nih_06P_E5_id
OLDFOHABNQZMKB-UHFFFAOYSA-N	OLDFOHABNQZMKB	CC(=O)OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O	CC(=O)OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O	5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid	5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid;CHEBI:181996;NCGC00384578-01	378.240624	4.398400000000004	both	nihnp	pluskal_nih_06P_E5_id
CPRXVUOMCYXPHA-UHFFFAOYSA-N	CPRXVUOMCYXPHA	COc1cc(C)cc(C(=O)O)c1C1=C(O)c2c(C(=O)C1=O)c(O)ccc2	COc1cc(C)cc(C(=O)O)c1C1=C(O)c2c(C(=O)C1=O)c(O)ccc2	76191-50-9	76191-50-9;2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid;2-(1,4-Dihydro-3,5-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid;MEGxm0_000367;CHEMBL1320897;SCHEMBL10968010;ACon0_001002;ACon1_000031;CHEBI:182540;DTXSID901127763;HMS2270M16;WS-5995C;WS-5995 C;NCGC00168859-01;2-(3,5-dihydroxy-1,4-dioxo-2-naphthyl)-3-methoxy-5-methyl-benzoic acid;2-(3,5-dihydroxy-1,4-naphthoquinon-2-yl)-3-methoxy-5-methylbenzoic acid;2-(1,4-Dihydro-3,5-dihydroxy-1,4-dioxo-2-naphthalenyl)-3-methoxy-5-methylbenzoic acid;2-(3,5-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid;NCGC00168859-03!2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid;NCGC00168859-03	354.073953	1.40075	both	nihnp	pluskal_nih_06P_E6_id
MPAKYMOQGZITTQ-UHFFFAOYSA-N	MPAKYMOQGZITTQ	COC(=O)C1c2c(C=CC1O)oc1cc(CO)cc(O)c1c2=O	COC(=O)C1c2c(C=CC1O)oc1cc(CO)cc(O)c1c2=O	Antibiotic AGI-B4	Antibiotic AGI-B4;METHYL 2,8-DIHYDROXY-6-(HYDROXYMETHYL)-9-OXO-1,2-DIHYDROXANTHENE-1-CARBOXYLATE;359828-18-5;SCHEMBL6804829;ACon1_001943;NCGC00179980-01;BRD-A90543845-001-01-4;NCGC00179980-03	318.073953	0.4801299999999995	positive	nihnp	pluskal_nih_06P_E6_id
CQLRUIIRRZYHHS-UHFFFAOYSA-N	CQLRUIIRRZYHHS	COc1c(O)ccc(-c2c(OC3OC(CO)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2c(OC3OC(CO)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	Isorhamnetin 3-galactoside	Isorhamnetin 3-galactoside;6743-92-6;5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;Isorhamnetin 3-O-galactoside;MEGxp0_000451;SCHEMBL13926870;ACon1_001374;CHEBI:139461;BCP33544;LMPK12112315;AKOS037514706;NCGC00180574-01;5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;DB-051771;FT-0635519;FT-0698800;A867268;BRD-A44952891-001-01-7;5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(((3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;NCGC00180574-02	478.111126	-2.4564999999999984	both	nihnp	pluskal_nih_06P_E6_id
OKBWVJGQTFYYQA-UHFFFAOYSA-N	OKBWVJGQTFYYQA	COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1	COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1	CHEMBL1462855	CHEMBL1462855;4-(4-Methoxyphenyl)-5,7-dihydroxychroman-2-one;5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one;MLS000863585;MEGxp0_001736;SCHEMBL14774860;ACon1_000182;CHEBI:182299;HMS2269F03;BDBM50539409;NCGC00180805-01;SMR000440734;BRD-A01408978-001-01-7;(+/-)-5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrocoumarin;NCGC00180805-02	286.084124	0.5883399999999999	negative	nihnp	pluskal_nih_06P_E6_id
PCMUPOUDXMFDRE-UHFFFAOYSA-N	PCMUPOUDXMFDRE	COc1c(OC)c2c(cc1)cc(N(C)C(=O)C1=NOC3C(O)C=CC(O)C3(O)C1)c(=O)o2	COc1c(OC)c2c(cc1)cc(N(C)C(=O)C1=NOC3C(O)C=CC(O)C3(O)C1)c(=O)o2	1036712-09-0	1036712-09-0;N-(7,8-DIMETHOXY-2-OXOCHROMEN-3-YL)-4A,5,8-TRIHYDROXY-N-METHYL-4,5,8,8A-TETRAHYDRO-1,2-BENZOXAZINE-3-CARBOXAMIDE;CHEBI:182557;NCGC00347866-02!N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide;NCGC00347866-02	446.13253	-0.893359999999999	positive	nihnp	pluskal_nih_06P_E6_id
YQILNNCHDIUIAD-UHFFFAOYSA-N	YQILNNCHDIUIAD	COc1cc(O)c2oc(=O)c(CC(C)O)cc2c1	COc1cc(O)c2oc(=O)c(CC(C)O)cc2c1	3-(2-Hydroxypropyl)-8-hydroxy-6-methoxy-2H-1-benzopyran-2-one	3-(2-Hydroxypropyl)-8-hydroxy-6-methoxy-2H-1-benzopyran-2-one;8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-2h-1-benzopyran-2-one;NCGC00381450-01!8-hydroxy-3-(2-hydroxypropyl)-6-methoxychromen-2-one;NCGC00381450-01	250.084124	0.92244	missing	nihnp	pluskal_nih_06P_E6_id
PIXYPRXKMCTYQV-UPELKQERSA-N	PIXYPRXKMCTYQV	CCC(C)C1NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC(=O)C(C(C)CC)NC1=O)C(=O)N2	CCC(C)[C@@H]1NC(=O)[C@@H](C(C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2	Malformin-B4	Malformin-B4;ACon0_000631;NCGC00381451-01!(1S,4S,7R,10S,13S)-7,10-di(butan-2-yl)-4-propan-2-yl-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone;(-)-cyclo[D-Cys(1)-D-Cys(1)-L-Val-D-Leu-L-Leu-];149596-55-4;NCGC00381451-01	529.239261	0.5672000000000038	both	nihnp	pluskal_nih_06P_E6_id
VPGIGLKLCFOWDN-UHFFFAOYSA-N	VPGIGLKLCFOWDN	COc1cc2c(cc1)C1COc3c(ccc(OC)c3)C1O2	COc1cc2c(cc1)C1COc3c(ccc(OC)c3)C1O2	Homopterocarpin	"Homopterocarpin;3,9-Dimethoxypterocarpan;Baphinitone;(-)-Homopterocarpin;606-91-7;3,9-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene;CHEMBL277682;SCHEMBL12810250;VPGIGLKLCFOWDN-UHFFFAOYSA-;6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR-cis)-;""(6aR,11aR)-6a,11a-Dihydro-3,9-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran; (-)-Homopterocarpin; 3,9-Dimethoxypterocarpan"";LMPK12070031;AKOS000276806;AKOS032948878;3,9-dimethoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromene;3,9-Dimethoxy-6a,11a-dihydro-6H-benzofuro[3,2-c][1]benzopyran;3,9-Dimethoxy-6a,-cis-11a-dihydro-6H-benzofuro[3,2-c][1]benzopyran;NCGC00384603-01"	284.104859	1.35444	missing	nihnp	pluskal_nih_06P_E6_id
VCCRNZQBSJXYJD-UHFFFAOYSA-N	VCCRNZQBSJXYJD	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12	Galangin	"Galangin;548-83-4;Norizalpinin;3,5,7-Trihydroxyflavone;3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one;3,5,7-triOH-Flavone;4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-;3,5,7-Trihydroxy-2-phenyl-4-benzopyrone;3,5,7-trihydroxy-2-phenylchromen-4-one;FLAVONE, 3,5,7-TRIHYDROXY-;NSC-407229;4H-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-;NSC407229;142FWE6ECS;CHEBI:5262;CHEMBL309490;3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one;TNP00099;3,5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one;""Norizalpinin;3,5,7-Trihydroxyflavone"";3,5,7-tris(oxidanyl)-2-phenyl-chromen-4-one;EINECS 208-960-4;MFCD00006833;UNII-142FWE6ECS;NSC 407229;BRN 0272179;teptochrysin;CCRIS 8471;Galangin,(S);3,7-Trihydroxyflavone;5,7-Dihydroxyflavonol;GALANGIN [INCI];3,5,7-trihydroxy-2-phenyl-chromen-4-one;GALANGIN [MI];3,5,7-Trihydroxy-Flavone;GTPL410;5-18-04-00567 (Beilstein Handbook Reference);MLS002473087;SCHEMBL117225;MEGxp0_000533;ACon1_000977;cid_5281616;DTXSID70203288;HMS2268D24;EX-A4261;HY-N0382;BDBM50049391;LMPK12111653;s5529;Galangin, autophagy inducing flavonoid;AKOS003672546;AC-6383;AM85813;CCG-208629;CS-5619;NCGC00017220-01;NCGC00017220-02;NCGC00017220-03;NCGC00142457-01;NCGC00169794-01;AS-14766;SMR000112582;FT-0626589;G0370;A14607;3,5,7-trihydroxy-2-phenyl-1-benzopyran-4-one;3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one #;4H-1-Benzopyran-4-one,5,7-trihydroxy-2-phenyl-;A830393;SR-05000002165;Q-100620;Q2456591;SR-05000002165-2;BRD-K16503581-001-01-5;BRD-K16503581-001-04-9;Z1980554245;3,5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one, 9CI;4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl- (9CI);NCGC00017220-04"	270.052823	1.28102	negative	nihnp	pluskal_nih_06P_E7_id
CPMFRQHRPWPNMP-VOTSOKGWSA-N	CPMFRQHRPWPNMP	CCC(C)C(O)C(C)(O)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1	CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1	ACon1_002086	ACon1_002086;CHEBI:182215;NCGC00179845-01;BRD-A46548434-001-01-5;5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one;NCGC00179845-03!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one;NCGC00179845-03	386.149616	1.4183999999999997	both	nihnp	pluskal_nih_06P_E7_id
PMMQOFWSZRQWEV-RVTXXDJVSA-N	PMMQOFWSZRQWEV	CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C1(C)Oc3c(c(=O)oc(-c4cnccc4)c3)C(O)C21	CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4c(c(=O)oc(-c5cnccc5)c4)[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O	Pyripyropene A	Pyripyropene A;147444-03-9;(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl diacetate;[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate;(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(Acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,2,3,4,4a,5,6,6a,11,12,12a,12b-dodecahydrobenzo[f]pyrano[4,3-b]chromene-3,6-diyl diacetate;(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate;SCHEMBL106356;MEGxm0_000331;CHEMBL4518651;ACon0_000398;ACon1_001711;CHEBI:64695;DTXSID601017602;FO 1289A;NCGC00180218-01;NCGC00180218-02!;HY-117832;CS-0068214;Q27133384;2H,11H-Naphtho(2,1-b)pyrano(3,4-e)pyran-11-one, 1,3,4,4a,5,6a,12,12a,12b-decahydro-4-((acetyloxy)methyl)-3,6-bis(acetyloxy)-12-hydroxy-9-(3-pyridinyl)-4,6a,12b-trimethyl-;7T8;NCGC00180218-02	583.241746	3.7580500000000026	positive	nihnp	pluskal_nih_06P_E7_id
XIYSEKITPHTMJT-UHFFFAOYSA-N	XIYSEKITPHTMJT	C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O	C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O	Destruxin A	Destruxin A;6686-70-0;NSC361126;NSC-361126;16-butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone;MEGxm0_000391;CHEMBL1969309;ACon0_000641;ACon1_001603;DTXSID60985485;NCGC00180336-01;BD162717;F82419;BRD-A23078753-001-01-3;3-(Butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-6-(propan-2-yl)-16-(prop-2-en-1-yl)-5,6,8,9,12,13,19,20,21,21a-decahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(3H,16H)-tetrone;NCGC00180336-03	577.347549	0.8460000000000059	positive	nihnp	pluskal_nih_06P_E7_id
YQDJUXPUIRGKNV-MNOLRWOYSA-N	YQDJUXPUIRGKNV	COC(C=CCCC=CC(=O)O)C(O)C(C)C(O)C(C)=CC(C)C(=O)CCCC1CC(=O)NC(=O)C1	COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC1CC(=O)NC(=O)C1	(2E,6E,12E)-18-(2,6-DIOXOPIPERIDIN-4-YL)-9,11-DIHYDROXY-8-METHOXY-10,12,14-TRIMETHYL-15-OXOOCTADECA-2,6,12-TRIENOIC ACID	(2E,6E,12E)-18-(2,6-DIOXOPIPERIDIN-4-YL)-9,11-DIHYDROXY-8-METHOXY-10,12,14-TRIMETHYL-15-OXOOCTADECA-2,6,12-TRIENOIC ACID;158446-30-1;SCHEMBL682260;ACon1_001545;DTXSID801346950;NCGC00180395-01;BRD-A30867436-001-01-5;NCGC00180395-03	507.283217	2.7111	both	nihnp	pluskal_nih_06P_E7_id
UDNMYDZHPMNIEQ-RIYZIHGNSA-N	UDNMYDZHPMNIEQ	O=C(C=CCCc1ccccc1)CCc1ccccc1	O=C(/C=C/CCc1ccccc1)CCc1ccccc1	1,7-diphenyl-4-hepten-3-one	1,7-diphenyl-4-hepten-3-one;79559-59-4;(E)-1,7-diphenylhept-4-en-3-one;DAH-3-Keto-4-en;CHEMBL240484;4-Hepten-3-one, 1,7-diphenyl-;MEGxp0_001315;SCHEMBL6373065;ACon1_001294;CHEBI:173877;HY-N8826;BDBM50556723;(4E)-1,7-diphenylhept-4-en-3-one;(4E)-1,7-Diphenyl-4-heptene-3-one;(4E)-1,7-diphenyl-hepta-4-en-3-on;NCGC00180658-01;CS-0149135;1,7-Diphenyl-4-hepten-3-one, >=95% (LC/MS-UV);BRD-K64408267-001-01-9;NCGC00180658-02	264.151415	4.2678800000000034	missing	nihnp	pluskal_nih_06P_E7_id
JGHTWRZCNLXYPF-UHFFFAOYSA-N	JGHTWRZCNLXYPF	O=C(O)c1cc2c(C(=O)c3c(O)c(Cl)c(O)cc3C2=O)c(O)c1	O=C(O)c1cc2c(C(=O)c3c(O)c(Cl)c(O)cc3C2=O)c(O)c1	CHEMBL1089732	CHEMBL1089732;2-chloroemodic acid;SCHEMBL18048121;BDBM50312649;6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid;6-Chloro-4,5,7-trihydroxy-9,10-dihydro-9,10-dioxoanthracene-2-carboxylic acid;6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid;6-chloro-9,10-dihydro-4,5,7-trihydroxy-9,10-dioxo-2-anthracenecarboxylic acid;NCGC00347529-02	333.98803	0.2696199999999998	negative	nihnp	pluskal_nih_06P_E7_id
QAPOXOGEDXIOHD-VZRGJMDUSA-N	QAPOXOGEDXIOHD	CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc(C)c(C=O)c1O	CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O	Ilicicolin B	Ilicicolin B;22581-07-3;7A7A8AHW1U;LL-Z 1272beta;UNII-7A7A8AHW1U;2,4-Dihydroxy-6-methyl-3-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)benzaldehyde;2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde;Benzaldehyde, 2,4-dihydroxy-6-methyl-3-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-;beta-Resorcylaldehyde, 6-methyl-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-;2,4-dihydroxy-6-methyl-3-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzaldehyde;2,4-Dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]benzaldehyde;2,4-DIHYDROXY-6-METHYL-3-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN-1-YL]BENZALDEHYDE;LL-Z1272beta;LL-Z-1272beta;LL-Z 1272.BETA.;SCHEMBL16224871;CHEBI:146153;DTXSID301347315;Q27896564;6-methyl-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-beta-resorcylaldehyde;.BETA.-RESORCYLALDEHYDE, 6-METHYL-3-(3,7,11-TRIMETHYL-2,6,10-DODECATRIENYL)-;NCGC00347603-02	356.235145	5.091470000000007	negative	nihnp	pluskal_nih_06P_E7_id
GIJDACMRFIMBET-UHFFFAOYSA-N	GIJDACMRFIMBET	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(O)c1	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(O)c1	methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate	methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate;CHEMBL61045;MEGxm0_000015;ACon0_000924;ACon1_002281;DTXSID601347988;NCGC00169992-01;3-O-Demethylsulochrin, >=95% (LC/MS-ELSD);BRD-K52936964-001-01-9;2-(2,6-Dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoic acid methyl ester;57459-06-0;NCGC00169992-03	318.073953	-0.2334600000000001	both	nihnp	pluskal_nih_06P_E8_id
IVOBIIPKUUYUPR-UHFFFAOYSA-N	IVOBIIPKUUYUPR	CCC(C)C1NC(=O)C(CCC(=O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)OC(=O)C(CCC(=O)O)N(C)C(=O)C(C(C)C)NC(=O)C2CCCCN2C1=O	CCC(C)C1NC(=O)C(CCC(=O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)OC(=O)C(CCC(=O)O)N(C)C(=O)C(C(C)C)NC(=O)C2CCCCN2C1=O	MEGxm0_000371	MEGxm0_000371;ACon0_000639;ACon1_001401;NCGC00180545-01;NCGC00180545-03!;BRD-A80326729-001-01-7;NCGC00180545-03	1137.632163	1.6572900000000073	missing	nihnp	pluskal_nih_06P_E8_id
QJVXKWHHAMZTBY-GCPOEHJPSA-N	QJVXKWHHAMZTBY	COc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(O)C1O	COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Syringin	Syringin;Eleutheroside B;118-34-3;Syringoside;Lilacin;Methoxyconiferine;Ligustrin;Syrigin;Syringenin;MAGNOLENIN A;Ilexanthin A;Sinapyl alcohol 4-O-glucoside;4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside;CHEBI:9380;CHEMBL250872;I6F5B11C96;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol;.beta.-Terpineol;Magnolenin;Magmolenin A;Ligustrin (VAN);Syringinenin;Alyposide;eleutheroside-b;Methoxyconiferin;UNII-I6F5B11C96;NSC287441;NSC-287441;Syringin,(S);NSC 287441;SYRINGIN [MI];bmse000613;MLS000574917;SCHEMBL409032;MEGxp0_000264;DTXSID2042438;ACon1_000108;ELEUTHEROSIDE B [USP-RS];Glucoside, 4-(3-hydroxypropenyl)-2,6-dimethoxyphenyl, D;HMS2217D04;HMS3885E08;HY-N0824;Eleutheroside B, analytical standard;BDBM50241356;MFCD00016778;NSC791584;s3841;AKOS015912605;CCG-268321;NSC-791584;NCGC00180873-01;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]tetrahydropyran-3,4,5-triol;SMR000156227;sinapyl alcohol-4-O-beta-D-glucopyranoside;CS-0009856;C01533;4-O-(beta-D-glucosyl)-trans-4-sinapyl alcohol;A803915;Q891785;Q-100086;ELEUTHEROSIDE B (CONSTITUENT OF ELEUTHERO) [DSC];Eleutheroside B, United States Pharmacopeia (USP) Reference Standard;(E)-4-[-3-Hydroxy-1-propenyl]-2,6-dimethoxyphenyl-beta-D-glucopyranoside;.beta.-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl;2,6-Dimethoxy-4-(3-hydroxy-1-propenyl)phenyl beta-D-glucopyranoside;beta-D-Glucopyranoside, 4-((1E)-3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl;beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl;2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol;4-((1E)-3-HYDROXY-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL-.BETA.-D-GLUCOPYRANOSIDE;I(2)-D-Glucopyranoside, 4-[(1E)-3-hydroxy-1-propen-1-yl]-2,6-dimethoxyphenyl;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-oxidanylprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00180873-02	372.142032	-2.5539399999999977	positive	nihnp	pluskal_nih_06P_E8_id
RIPMDUQTRRLJTE-FHSBOVABSA-N	RIPMDUQTRRLJTE	CC12CCC(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O	C[C@]12CC[C@H](OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C[C@@H]1CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	CHEBI:182921	CHEBI:182921;NCGC00347423-03;3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one;NCGC00347423-03_C35H54O14_Card-20(22)-enolide, 3-[(2-O-hexopyranosylhexopyranosyl)oxy]-14-hydroxy-, (3beta,5alpha,9xi)-;NCGC00347423-02	698.351356	-0.7472999999999954	negative	nihnp	pluskal_nih_06P_E8_id
YLCJNMGKCHGJRF-UHFFFAOYSA-N	YLCJNMGKCHGJRF	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(OC)c1	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(OC)c1	5-O-Methylsulochrin	5-O-Methylsulochrin;42AGT8ZR2P;methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate;77282-69-0;Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxy-, methyl ester;UNII-42AGT8ZR2P;MEGxm0_000017;CHEMBL4529755;DTXSID801018082;Q27258522;NCGC00347729-02	346.105253	0.3725399999999996	missing	nihnp	pluskal_nih_06P_E8_id
JSPPDMSCDGJJOM-YDMRWXCBSA-N	JSPPDMSCDGJJOM	CC(=CCc1c(O)cc(C)c(C=O)c1O)CCC1(C)C(C)CCC(=O)C1C	C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C	LL-Z1272.Episilon	LL-Z1272.Episilon;22562-68-1;LL-Z1272.Episilon.;AQD59552Y1;2,4-Dihydroxy-6-methyl-3-((2E)-3-methyl-5-((1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2-penten-1-yl)benzaldehyde;2,4-dihydroxy-6-methyl-3-((E)-3-methyl-5-((1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)pent-2-en-1-yl)benzaldehyde;Benzaldehyde, 2,4-dihydroxy-6-methyl-3-((2E)-3-methyl-5-((1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2-penten-1-yl)-;LL-Z 1272epsilon;LL-Z-1272epsilon;Antibiotic LL-Z1272epsilon;UNII-AQD59552Y1;CHEMBL550973;SCHEMBL22848063;LL-Z 1272.EPSILON.;BDBM50575127;ANTIBIOTIC LL-Z1272.EPSILON.;.BETA.-RESORCYLALDEHYDE, 6-METHYL-3-(3-METHYL-5-(1,2,6-TRIMETHYL-3-OXOCYCLOHEXYL)-2-PENTENYL)-, (+)-;2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde;3-[3-Methyl-5-(1,2beta,6beta-trimethyl-3-oxocyclohexan-1alpha-yl)-2-pentenyl]-2,4-dihydroxy-6-methylbenzaldehyde;beta-Resorcylaldehyde, 6-methyl-3-(3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2-pentenyl)-, (+)-;NCGC00347806-02!2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde;NCGC00347806-02	372.23006	4.040170000000003	both	nihnp	pluskal_nih_06P_E8_id
ZGTVZVQLAPUNIY-UHFFFAOYSA-N	ZGTVZVQLAPUNIY	CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O	CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O	NCGC00384626-01	NCGC00384626-01	412.173332	-1.3579999999999992	negative	nihnp	pluskal_nih_06P_E8_id
JPRAADAALYQLIE-UHFFFAOYSA-N	JPRAADAALYQLIE	CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O	CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O	NCGC00384627-01!	NCGC00384627-01!;NCGC00384627-01	412.173332	-1.1528999999999998	negative	nihnp	pluskal_nih_06P_E8_id
XKIBNYJGNBTYMP-UHFFFAOYSA-N	XKIBNYJGNBTYMP	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1	COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1	Isosulochrin	Isosulochrin;O8CBB83PPJ;77282-68-9;methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate;Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybe..;Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxy-, methyl ester;UNII-O8CBB83PPJ;MLS000877019;MEGxm0_000016;CHEMBL1387766;ACon0_000933;ACon1_000868;DTXSID501346187;HMS2269B13;NCGC00169280-01;SMR000440672;BRD-K50598371-001-01-6;Q27285475;Methy 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate;NCGC00169280-03	332.089603	0.0695399999999998	negative	nihnp	pluskal_nih_06P_E9_id
SXTGVXKFOVZYIK-UHFFFAOYSA-N	SXTGVXKFOVZYIK	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1	desmethylenylnocardamine	desmethylenylnocardamine;Desferrioxamine D2;MLS000863563;1,11,22-trihydroxy-1,6,11,16,22,27-hexazacyclodotriacontane-2,5,12,15,23,26-hexone;126988-91-8;SMR000440712;CHEMBL517615;MEGxm0_000271;ACon0_001492;ACon1_001337;BDBM77562;CHEBI:181598;cid_14671620;DTXSID001347778;HMS2269F05;NCGC00180613-01;Proferrioxamine-D2, >=95% (LC/MS-ELSD);1,11,22-trihydroxy-1,6,11,16,22,27-hexazacyclodotriacontane-2,5,12,15,23,26-triquinone;1,11,22-tris(oxidanyl)-1,6,11,16,22,27-hexazacyclodotriacontane-2,5,12,15,23,26-hexone;NCGC00180613-03	586.332627	0.4634000000000056	both	nihnp	pluskal_nih_06P_E9_id
PKPHZFVECLENRP-QDWLCUAPSA-N	PKPHZFVECLENRP	CC1CC(=O)C2=C(C1)CC(O)C1(O)C2C(=O)c2c(c(O)ccc2)C1O	C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O	MEGxm0_000274	MEGxm0_000274;ACon0_000194;ACon1_001295;NCGC00180657-01;BRD-A07748864-001-01-7;(3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione;NCGC00180657-03	344.125988	0.4575699999999998	both	nihnp	pluskal_nih_06P_E9_id
FPJJIWCMASJCHO-NXRGQNTBSA-N	FPJJIWCMASJCHO	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCO	CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CO	Sch-60061	Sch-60061;(2E,6E)-3,7,11,15,19,23,27,31,35-NONAMETHYLHEXATRIACONTA-2,6,34-TRIENE-1,11,15,19,23,27,31-HEPTOL;203061-33-0;DTXSID801346948;SCH 60061;BS-1388;NCGC00347509-02	738.637355	9.925700000000004	positive	nihnp	pluskal_nih_06P_E9_id
YNEMPXKRLPZFAX-UHFFFAOYSA-N	YNEMPXKRLPZFAX	COc1c(-c2ccc(O)cc2)c(O)c(OC)c(-c2ccc(O)cc2)c1	COc1c(-c2ccc(O)cc2)c(O)c(OC)c(-c2ccc(O)cc2)c1	Terphenyllin	Terphenyllin;52452-60-5;CHEBI:67537;JSR23Q1DOZ;[1,1':4',1''-Terphenyl]-2',4,4''-triol, 3',6'-dimethoxy-;NSC-299114;3',6'-dimethoxy-[1,1':4',1''-terphenyl]-2',4,4''-triol;(1,1':4',1''-Terphenyl)-2',4,4''-triol, 3',6'-dimethoxy-;2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol;NSC 299114;UNII-JSR23Q1DOZ;CHEMBL1795466;DTXSID50200452;CCA45260;BDBM50457916;MFCD08274598;NSC299114;AKOS030213226;HY-119821;CS-0078073;2,5-bis(4-hydroxyphenyl)-3,6-dimethoxy-phenol;Q27136006;1,4-DIMETHOXY-2,4',4''-TRIHYDROXY-P-TERPHENYL;[1,1''-Terphenyl]-2',4,4''-triol, 3',6'-dimethoxy-;3',6'-dimethoxy-1,1':4',1''-terphenyl-2',4,4''-triol;[1,1':4',1''-Terphenyl]-2',4,4''-triol,3',6'-dimethoxy-;NCGC00347799-02!2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol;3',6'-DIMETHOXY(1,1':4',1''-TERPHENYL)-2',4,4''-TRIOL;NCGC00347799-02	338.115424	1.0825099999999996	missing	nihnp	pluskal_nih_06P_E9_id
AEXJMQYVIPHZDJ-UHFFFAOYSA-N	AEXJMQYVIPHZDJ	CC(C)CC(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O	CC(C)CC(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O	(R)-Heraclenol 2'-(3-methylbutanoate)	(R)-Heraclenol 2'-(3-methylbutanoate);CHEBI:175937;[3-hydroxy-3-methyl-1-(7-oxouro[3,2-g]chromen-9-yl)oxybutan-2-yl] 3-methylbutanoate;3-hydroxy-3-methyl-1-({2-oxo-2H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoate;NCGC00384593-01![3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] 3-methylbutanoate;NCGC00384593-01	388.152203	3.2274400000000028	positive	nihnp	pluskal_nih_06P_E9_id
KFLQGJQSLUYUBF-PMACEKPBSA-N	KFLQGJQSLUYUBF	COCC(Cc1cc(OC)c(OC)cc1)C(COC)Cc1cc(OC)c(OC)cc1	COC[C@H](Cc1cc(OC)c(OC)cc1)[C@H](COC)Cc1cc(OC)c(OC)cc1	CHEMBL453568	CHEMBL453568;(2R,3R)-Phyllanthin;SCHEMBL503799;MEGxp0_001857;BDBM50292477;Phyllanthin from the plant phyllanthus amarus;4-[(2R,3R)-3-[(3,4-DIMETHOXYPHENYL)METHYL]-4-METHOXY-2-(METHOXYMETHYL)BUTYL]-1,2-DIMETHOXYBENZENE;NCGC00384604-01	418.235539	2.07234	positive	nihnp	pluskal_nih_06P_E9_id
MWQLCNFTZCIMQR-UHFFFAOYSA-N	MWQLCNFTZCIMQR	Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(-c2c(O)c(C)cc3c2C(=O)c2c(cc(O)cc2O)C3=O)c1O	Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(-c2c(O)c(C)cc3c2C(=O)c2c(cc(O)cc2O)C3=O)c1O	NCGC00386108-01	NCGC00386108-01	538.089997	0.0532599999999997	missing	nihnp	pluskal_nih_06P_E9_id
ACAAVKGSTVOIQB-BASWHVEKSA-N	ACAAVKGSTVOIQB	O=C1C(=Cc2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c12	O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c12	Bracteatin	"Bracteatin;3260-50-2;(Z)-4,6-Dihydroxy-2-(3,4,5-trihydroxybenzylidene)benzofuran-3(2H)-one;4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-1-benzofuran-3(2H)-one;C08577;(2Z)-4,6-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one;CHEBI:3163;MEGxp0_001906;SCHEMBL21199345;ACon0_001472;ACon1_000473;DTXSID60415090;HY-N9595;NCGC00169045-01;CS-0201501;""4,6,3',4',5'-Pentahydroxyauron; Bracteatin"";Q27105968;4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-benzofuran-3-one;NCGC00169045-03"	302.042653	-1.0530800000000002	both	nihnp	pluskal_nih_06P_E10_id
FWHAYHIGJSFGKO-UHFFFAOYSA-N	FWHAYHIGJSFGKO	COC(=O)C1(Cc2cc(CC3OC3(C)C)c(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1	COC(=O)C1(Cc2cc(CC3OC3(C)C)c(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1	Butyrolactone III	Butyrolactone III;MLS000877035;MEGxm0_000070;CHEMBL1461124;ACon0_000894;ACon1_002214;HMS2270H16;87414-45-7;NCGC00179715-01;SMR000440635;methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate;NCGC00179715-03	440.147118	1.70915	both	nihnp	pluskal_nih_06P_E10_id
GAEQWKVGMHUUKO-UHFFFAOYSA-N	GAEQWKVGMHUUKO	Cc1c2OC(C)(C)C=Cc2c2[nH]c3ccccc3c2c1	Cc1c2OC(C)(C)C=Cc2c2[nH]c3ccccc3c2c1	Girinimbine	Girinimbine;23095-44-5;Girinimbin;3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole;NSC 94932;WH639V7QSF;MLS000863568;CHEBI:69926;NSC-94932;SMR000440762;C18H17NO;Pyrano(3,2-a)carbazole, 3,11-dihydro-3,3,5-trimethyl-;Pyrano[3,2-a]carbazole, 3,11-dihydro-3,3,5-trimethyl-;3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole;UNII-WH639V7QSF;cid_96943;MEGxp0_000255;SCHEMBL4132680;CHEMBL1477760;ACon1_001999;BDBM68168;DTXSID90945774;HMS2270D17;HY-N9488;NSC94932;MS-23714;CS-0181880;3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazole;BRD-K08091267-001-01-2;Q25104278;3,11-Dihydro-3,3,5-trimethyl-Pyrano(3,2-a)carbazole;3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazole, 9CI;5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11,13,15-heptaene;NCGC00179930-02	263.131014	3.3850500000000023	missing	nihnp	pluskal_nih_06P_E10_id
XZDCIORWACLZKX-UHFFFAOYSA-N	XZDCIORWACLZKX	COc1cc(O)c(C(=O)c2c(OC)cc(O)cc2C)c(O)c1	COc1cc(O)c(C(=O)c2c(OC)cc(O)cc2C)c(O)c1	Griseophenone C	Griseophenone C;MEGxm0_000310;CHEMBL4128685;ACon0_001032;ACon1_001487;CHEBI:81997;NCGC00180454-01;C18836;BRD-K80248306-001-01-2;Q27155677;(2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone;NCGC00180454-03!(2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone;NCGC00180454-03	304.094688	-0.1161599999999999	missing	nihnp	pluskal_nih_06P_E10_id
AQCKKGIVKOHRLM-HBFAXEOFSA-N	AQCKKGIVKOHRLM	CC(C=CC1(C)C(C)CCC(=O)C1C)=CCc1c(O)cc(C)c(C=O)c1O	CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)cc(C)c(C=O)c1O	Cylindrol B	Cylindrol B;CHEMBL4851177;165187-16-6;2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde;SCHEMBL20819647;DTXSID501347311;BDBM50575126;NCGC00347666-02	370.214409	3.816170000000004	negative	nihnp	pluskal_nih_06P_E10_id
DFQUSLQYURJBIT-MFKXNLKNSA-N	DFQUSLQYURJBIT	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O	CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O	Pneumocandin A0	Pneumocandin A0;120692-19-5;NCGC00347717-02!;N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide;NCGC00347717-02	1078.579793	-3.612419999999999	both	nihnp	pluskal_nih_06P_E10_id
ZOCXUHJGZXXIGQ-AFDSLPRFSA-N	ZOCXUHJGZXXIGQ	CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCCCCCCCCCCC(C)C)OC(CO)C(O)C1O	CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	NCGC00381454-01	NCGC00381454-01	844.431732	-0.2884199999999919	both	nihnp	pluskal_nih_06P_E10_id
RXAXTTGJEMODPY-CJNLAGEVSA-N	RXAXTTGJEMODPY	O=c1c(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	Leucoside	Leucoside;27661-51-4;3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;Kaempferol 3-sambubioside;Kaempferol 3-O-sambubioside;Kaemoferol 5-Xyl(1,2)Glc;CHEMBL446574;CHEBI:189496;HY-N2186;Leucoside, >=90% (LC/MS-UV);AKOS032946051;MS-30413;CS-0019494;3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;NCGC00384592-01	580.14282	-3.539389999999998	both	nihnp	pluskal_nih_06P_E10_id
WKQRFNCVSZBUJJ-UHFFFAOYSA-N	WKQRFNCVSZBUJJ	CC(O)CC(=O)c1c(O)ccc(O)c1	CC(O)CC(=O)c1c(O)ccc(O)c1	1-(2,5-dihydroxyphenyl)-3-hydroxybutan-1-one	1-(2,5-dihydroxyphenyl)-3-hydroxybutan-1-one;ACon1_000971;BS-1382;NCGC00169800-01;1-(2,5-Dihydroxyphenyl)-3-hydroxy-1-butanone;BRD-A05219849-001-01-1;NCGC00169800-02	196.073559	0.07187	negative	nihnp	pluskal_nih_06P_E11_id
FSYVGCMCWALMCX-SNAWJCMRSA-N	FSYVGCMCWALMCX	CC=CC1=C(CO)C(=O)C2(C(O)C=C(C)C)OC2C1O	C/C=C/C1=C(CO)C(=O)C2(C(O)C=C(C)C)OC2C1O	CHEBI:182206	CHEBI:182206;2-hydroxy-4-(hydroxymethyl)-6-(1-hydroxy-3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-5-one;5-Hydroxy-3-(hydroxymethyl)-1-(1-hydroxy-3-methylbut-2-enyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one;NCGC00380077-01	280.131074	0.2597	missing	nihnp	pluskal_nih_06P_E11_id
GJIALGLHOBXNAT-KPOBHBOGSA-N	GJIALGLHOBXNAT	O=C1CC(O)C2c3c(ccc(O)c13)-c1c3c(c(O)cc1)C(=O)CCC32O	O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c13)-c1c3c(c(O)cc1)C(=O)CC[C@]32O	Altertoxin I	Altertoxin I;56258-32-3;Altertoxin l;(12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione;Altertoxin-I;altertoxin-1;CCRIS 2190;3,10-Perylenedione, 1,2,11,12,12a,12b-hexahydro-1,4,9,12a-tetrahydroxy-, (1S,12aR,12bS)-;CHEMBL521470;SCHEMBL22837286;DTXSID40971689;HY-N6724;1,2,7,8,12b-pentahydro-1,4,6b,10-tetrahydroxyperylene-3,9-dione;BDBM50479261;BA162708;Altertoxin I 10 microg/mL in Acetonitrile;CS-0085164;1,4,9,12a-Tetrahydroxy-1,2,11,12,12a,12b-hexahydroperylene-3,10-dione;NCGC00380078-01	352.094688	0.4497199999999999	negative	nihnp	pluskal_nih_06P_E11_id
PBEXSRJMCVDBFK-UHFFFAOYSA-N	PBEXSRJMCVDBFK	COC1=CC(=O)OCC1O	COC1=CC(=O)OCC1O	3-hydroxy-4-methoxy-2,3-dihydropyran-6-one	3-hydroxy-4-methoxy-2,3-dihydropyran-6-one;5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one;CHEBI:183447;NCGC00380079-01	144.042259	-0.5656000000000001	missing	nihnp	pluskal_nih_06P_E11_id
APORENQTMOZIOG-UHFFFAOYSA-N	APORENQTMOZIOG	COC1=CC(=O)OC1CO	COC1=CC(=O)OC1CO	CHEBI:192594	CHEBI:192594;2-(hydroxymethyl)-3-methoxy-2H-uran-5-one;2-(hydroxymethyl)-3-methoxy-2H-furan-5-one;5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one;NCGC00380080-01	144.042259	-0.5656000000000001	missing	nihnp	pluskal_nih_06P_E11_id
ZBSDHRYEWAUMGA-ONEGZZNKSA-N	ZBSDHRYEWAUMGA	CC=CCCc1cc(O)c2c(c1)OC(C)C2CO	C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO	CHEBI:182874	CHEBI:182874;3-(hydroxymethyl)-2-methyl-6-[(E)-pent-3-enyl]-2,3-dihydro-1-benzofuran-4-ol;3-(hydroxymethyl)-2-methyl-6-[(E)-pent-3-enyl]-2,3-dihydro-1-benzouran-4-ol;NCGC00380081-01!3-(hydroxymethyl)-2-methyl-6-[(E)-pent-3-enyl]-2,3-dihydro-1-benzofuran-4-ol;NCGC00380081-01	248.141244	1.7234599999999998	negative	nihnp	pluskal_nih_06P_E11_id
TZHSNGXLLUGMMD-DHZHZOJOSA-N	TZHSNGXLLUGMMD	C=CC(C)(C)c1c(O)cc(O)c(C=CC(=O)c2ccc(OC)cc2)c1	C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1	NCGC00380083-01!(E)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one	NCGC00380083-01!(E)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one;NCGC00380083-01	338.151809	2.914740000000001	both	nihnp	pluskal_nih_06P_E11_id
XYUFCXJZFZPEJD-XMSQKQJNSA-N	XYUFCXJZFZPEJD	O=C(NC1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)cccc2O)c(O)c1)c1ccc(O)cc1	O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)cccc2O)c(O)c1)c1ccc(O)cc1	balanol	"balanol;63590-19-2;Azepinostatin;(-)-Balanol;CHEMBL60254;rac-Balanol;167937-47-5;Balanol, 1;2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;""Ophiocordin;Azepinostatin"";SCHEMBL62128;BDBM3149;GTPL8142;MEGxm0_000504;ACon0_001438;BDBM36607;DTXSID201318143;HY-121197;CS-0080790;Q4850048;2-(2,6-dihydroxy-4-(((3R,4R)-3-(4-hydroxybenzamido)azepan-4-yloxy)carbonyl)benzoyl)-3-hydroxybenzoic acid;2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzene)amido]azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid;BENZOIC ACID, 4-(2-CARBOXY-6-HYDROXYBENZOYL)-3,5-DIHYDROXY-, (3R,4R)-HEXAHYDRO-3-((4-HYDROXYBENZOYL)AMINO)-1H-AZEPIN-4-YL ESTER;BENZOIC ACID, 4-(2-CARBOXY-6-HYDROXYBENZOYL)-3,5-DIHYDROXY-, 1-(HEXAHYDRO-3-((4-HYDROXYBENZOYL)AMINO)-1H-AZEPIN-4-YL) ESTER, (3R-TRANS)-;NCGC00384611-01"	550.158745	0.0224100000000017	both	nihnp	pluskal_nih_06P_E11_id
JGGWNGRBXJWAOC-UHFFFAOYSA-N	JGGWNGRBXJWAOC	COc1cc(C2c3cc4c(OCO4)c(O)c3CC3COC(=O)C32)cc(OC)c1O	COc1cc(C2c3cc4c(OCO4)c(O)c3CC3COC(=O)C32)cc(OC)c1O	4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one	4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one;NSC659373;TimTec1_004963;Oprea1_162188;CHEMBL1591274;CHEBI:182204;HMS1548B13;AKOS024322663;NCGC00161931-01;4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;10-HO-5-(4-HO-3,5-DI-MEO-PH)-5AH-FURO(3',4':6,7)NAPHTHO(2,3-D)(1,3)DIOXOL-6-ONE;10-Hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one;4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzouro[5,6-][1,3]benzodioxol-8-one;NCGC00161931-02	400.115818	-0.6176899999999996	both	nihnp	pluskal_nih_06P_E12_id
UDHCHDJLZGYDDM-QPJJXVBHSA-N	UDHCHDJLZGYDDM	CC1OC(OC2C(O)C(OCCc3cc(O)c(O)cc3)OC(CO)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(OC2OCC(O)C(O)C2O)C(O)C1O	CC1OC(OC2C(O)C(OCCc3cc(O)c(O)cc3)OC(CO)C2OC(=O)/C=C/c2cc(O)c(O)cc2)C(OC2OCC(O)C(O)C2O)C(O)C1O	MEGxp0_000054	MEGxp0_000054;MEGxp0_000787;ACon1_000604;ACon1_001732;NCGC00168920-01;NCGC00168920-02;BRD-A01993200-001-01-8;[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00168920-03	756.247679	-4.511659999999988	both	nihnp	pluskal_nih_06P_E12_id
BOZGEGDMHAOPIQ-UHFFFAOYSA-N	BOZGEGDMHAOPIQ	CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)N(C)C(O1)c1nc3ccccc3c(=O)n12	CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)N(C)C(O1)c1nc3ccccc3c(=O)n12	CHEBI:182205	CHEBI:182205;NCGC00380154-02;NCGC00380154-01!;2',17-Dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione;NCGC00380154-01	443.159354	1.3698399999999993	positive	nihnp	pluskal_nih_06P_E12_id
YBUWNKPGCLTWJO-UHFFFAOYSA-N	YBUWNKPGCLTWJO	CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C	CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C	MCULE-9275312009	MCULE-9275312009;CHEBI:182843;2-[2-[2-[[2-[2-(2-hydroxypropanoylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoic acid;NCGC00380158-01!2-[2-[2-[[2-[2-(2-hydroxypropanoylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoic acid;NCGC00380158-01	559.310495	0.3737000000000057	both	nihnp	pluskal_nih_06P_E12_id
RETJLKUBHXTIGH-FZFRBNDOSA-N	RETJLKUBHXTIGH	COc1c(OC)c(O)c2c(=O)cc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)oc2c1	COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1	Cirsimarin	Cirsimarin;13020-19-4;Cirsitakaoside;CHEMBL517637;5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;2-(4-(beta-D-Glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one;starbld0000899;SCHEMBL2016369;DTXSID80926633;CHEBI:192417;HY-N7272;BDBM50250467;4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-;MS-28836;CS-0111105;E80544;Q63399214;4-(5-Hydroxy-6,7-dimethoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl hexopyranoside;NCGC00384616-01	476.131862	-1.396689999999999	both	nihnp	pluskal_nih_06P_E12_id
GVBNSPFBYXGREE-CDDDFZJFSA-N	GVBNSPFBYXGREE	CCC(C)C(=O)OC1C(OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C	CCC(C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C	MLS004774064	MLS004774064;MEGxp0_000334;SCHEMBL12710639;ACon1_000395;477-32-7;AKOS030493553;SMR002520163;(9R)-2-Oxo-8,8-dimethyl-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-9alpha,10alpha-diol 9-(2-methylbutanoate)10-acetate;NCGC00169118-03	388.152203	3.480450000000002	positive	nihnp	pluskal_nih_06P_G2_id
GVRIYIMNJGULCZ-ZMKUSUEASA-N	GVRIYIMNJGULCZ	O=C(O)C=Cc1ccccc1OC1OC(CO)C(O)C(O)C1O	O=C(O)/C=C/c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Melilotoside	Melilotoside;trans-Melilotoside;618-67-7;CHEBI:17531;beta-D-Glucosyl-2-coumarate;(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid;M87W7715UB;trans-beta-D-glucosyl-2-hydroxycinnamic acid;trans-beta-D-Glucosyl-2-hydroxycinnamate;(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid;(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid;UNII-M87W7715UB;MELILOTOSIDE [MI];CHEMBL374212;MEGxp0_001978;SCHEMBL3678323;ACon1_000252;DTXSID101024266;HY-N11173A;BDBM50476090;MFCD24849316;Melilotoside, >=95% (LC/MS-ELSD);CS-0638865;TRANS-O-HYDROXYCINNAMIC ACID GLUCOSIDE;C05158;3-[2-(beta-D-Glucopyranosyloxy)phenyl]acrylic acid;BRD-K97478437-001-01-8;Q27102443;(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate;2-Propenoic acid, 3-(2-(beta-D-glucopyranosyloxy)phenyl)-, (E)-;2-PROPENOIC ACID, 3-(2-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, (2E)-;2-PROPENOIC ACID, 3-(2-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, (E)-;NCGC00180738-02	326.100168	-1.5540200000000002	negative	nihnp	pluskal_nih_06P_G2_id
KSVVGBSBNPMXJF-RECXWPGBSA-N	KSVVGBSBNPMXJF	COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(OC2OC(CO)C(O)C(O)C2O)c1	COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	GPHMI	GPHMI;128856-77-9;3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;7-O-beta-glucopyranosyl-4/'-hydroxy-5-methoxyisoflavone;7-O-beta-Glucopyranosyl-4'-hydroxy-5-methoxyisoflavone;5-O-Methylgenistin;Isoprunetin 7-O-glucoside;MEGxp0_000225;CHEMBL4161741;ACon1_000200;DTXSID90926220;Isoprunetin 7-O-beta-D-glucopyranoside;5-O-Methylgenistein 7-O-beta-glucoside;NCGC00180788-01;Isoprunetin 7-O-glucoside, >=90% (LC/MS-ELSD);BRD-K31181727-001-01-6;3-(4-Hydroxyphenyl)-5-methoxy-4-oxo-4H-1-benzopyran-7-yl hexopyranoside;4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-5-methoxy-;NCGC00180788-02	446.121297	-0.9428800000000006	both	nihnp	pluskal_nih_06P_G2_id
OXGUCUVFOIWWQJ-HQBVPOQASA-N	OXGUCUVFOIWWQJ	CC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	quercitrin	quercitrin;522-12-3;Quercetin 3-rhamnoside;Quercitroside;Quercetrin;Quercimelin;Quercetin 3-O-rhamnoside;Thujin;Quercetin 3-L-rhamnoside;Quercetin-3-L-rhamnoside;Quercitronic acid;Quercetin-3-rhamnoside;Quercetin 3-O-alpha-L-rhamnoside;Quercetin 3-O-L-rhamnoside;Quercetin 3-O-rhamnopyranoside;CHEBI:17558;C.I. 75720;Quercetin 3-O-alpha-rhamnopyranoside;3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside;NSC9221;Quercetin, 3-(6-deoxy-alpha-L-mannopyranoside);2Y8906LC5P;Mannopyranoside, quercetin-3 6-deoxy-, alpha-L-;Usaf cf-2;MFCD00016932;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Rhamnosyl-3-quercitin;Quercitin-3-rhamnoside;luteolin 6-deoxy-alpha-L-mannopyranoside;Rhamnoside, quercetin-3;Quercetin-3-O-rhamnoside;Quercetin 3-O-alpha-L-rhamnopyranoside;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;4H-1-Benzopyran-4-one, 3-((6-deoxy-.alpha.-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;Quercetrin-3-O-rham;CHEMBL82242;NSC-9221;UNII-2Y8906LC5P;Quercetin 3-O-.alpha.-L-rhamnoside;HSDB 4339;4gue;NCI-C60102;Quercitroside,(S);4H-1-Benzopyran-4-one, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;QCT;QUERCETIN 3-RHAMNOPYRANOSIDE;EINECS 208-322-5;3-rhamnosyl quercetin;BRN 0068135;5,7-dihydroxy-3-;CI 75720;QUERCITRIN [MI];AI3-36095;QUERCITRIN [HSDB];BIDD:PXR0076;2-(3,4-dihydroxyphenyl)-;5-18-05-00514 (Beilstein Handbook Reference);MLS002472998;3-O-RHAMNOSYLQUERCETIN;SCHEMBL147092;Flavone, 3,3',4',5,7-pentahydroxy-, 3-rhamnoside;MEGxp0_000185;ACon1_000189;BDBM84978;cid_5280459;5-trihydroxy-6-methyltetrahydro-;DTXSID50200230;HMS2219D24;HY-N0418;BDBM50056315;s3824;AKOS000278033;Flavone, 3,3',4',5,7-pentahydroxy-, 3-(6-deoxy-alpha-L-mannopyranoside);CCG-269215;CS-5408;SMP1_000253;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one;3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydr oxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;AC-20295;AC-34266;BS-16996;QUERCETIN-3-O-.ALPHA.-RHAMNOSIDE;SMR001397103;WA 17779;3-O-.ALPHA.-L-RHAMNOPYRANOSYLQUERCETIN;C01750;QUERCETIN 3-O-.ALPHA.-RHAMNOPYRANOSIDE;QUERCETIN 3-O-.ALPHA.-L-RHAMNOPYRANOSIDE;((2S,3R,4R,5R,6S)-3,4,;Q-100588;Q-100945;Q1649777;Quercitrin, primary pharmaceutical reference standard;BRD-K98601533-001-01-7;Flavone, 3,3',4',5, 7-pentahydroxy-, 3-rhamnoside;5,7,3',4'-TETRAHYDROXYFLAVONOL 3-O-RHAMNOSIDE;3,3',4',5,7-PENTAHYDROXYFLAVONE 3-L-RHAMNOSIDE;3-O-a-L-Rhamnopyranosyloxy-3',4',5,7-tetrahydroxyflavone;QUERCITRIN (QUERCETIN-3-O- RHAMNOSIDE) (CONSTITUENT OF GINKGO) [DSC];2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one;2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-.alpha.-L-mannopyranoside;3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE;3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one;3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-benzopyran-4-one;3-[(6-deoxy-a-l-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-benzopyran-4-one;NCGC00180799-02	448.100561	-1.7319000000000009	negative	nihnp	pluskal_nih_06P_G2_id
JDCPEKQWFDWQLI-SOLAFZCXSA-N	JDCPEKQWFDWQLI	CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C	MEGxp0_001458	MEGxp0_001458;ACon1_000136;NCGC00180847-01;BRD-A13687230-001-01-6;NCGC00180847-02	1078.592375	-1.5634999999999817	both	nihnp	pluskal_nih_06P_G2_id
PUCLKHYBLVYMRK-UHFFFAOYSA-N	PUCLKHYBLVYMRK	CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O	CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O	CHEBI:181859	CHEBI:181859;16-Hydroxy-4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one;NCGC00380239-01!16-hydroxy-4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one;NCGC00380239-01	490.365825	4.7945000000000055	negative	nihnp	pluskal_nih_06P_G2_id
QPMKRRUDQIKGNH-VGOFMYFVSA-N	QPMKRRUDQIKGNH	CC(C)=CCCC(C)=CCc1c2oc(=O)ccc2ccc1O	CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O	8-geranylumbelliferone	8-geranylumbelliferone;23660-05-1;8-geranyl-7-hydroxycoumarin;8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one;2H-1-Benzopyran-2-one, 8-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-7-hydroxy-;SCHEMBL24075636;CHEBI:134358;DTXSID201151248;C21495;EN300-21995970;7-Hydroxy-8-(3,7-dimethyl-2,6-octadienyl)-2H-1-benzopyran-2-one;8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-2H-chromen-2-one;8-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-7-hydroxy-2H-1-benzopyran-2-one;8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-2H-1-benzopyran-2-one;NCGC00384605-01!8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one;NCGC00384605-01	298.156895	4.688150000000006	negative	nihnp	pluskal_nih_06P_G2_id
BBMULGJBVDDDNI-OWKLGTHSSA-N	BBMULGJBVDDDNI	CCC(C(=O)C(C)C(O)C(C)CCc1c(C(=O)O)c(O)c(C)cc1)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C	CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C	lasalocid	"lasalocid;Lasalocid A;25999-31-9;Lasalocide;Antibiotic X 537A;Lasalocidum;Lasalocido;Ionophore X 537A;Ro 2-2985;X 537A;X-537A;W7V2ZZ2FWB;Ro-22985;NSC-243048;RO-2-2985;Lasalocide A;Benzoic acid, 6-((3R,4S,5S,7R)-7-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-;Benzoic acid, 6-(7(R)-(5(S)-Ethyl-5-(5(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furanyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-;Lasalocide [INN-French];Lasalocidum [INN-Latin];Lasalocido [INN-Spanish];6-(7(R)-(5(S)-Ethyl-5-(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2,3-cresotic acid;6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-benzoic acid;6-{7-[(5S)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methylperhydro-2H-pyran-2-yl)-5-ethyl-3-methyloxolan-2-yl](4S,5S,3R,7R)-4-hydroxy-3,5-dimethyl-6-oxononyl}-2-hydroxy-3-methylbenzoic acid;NSC243046;EINECS 247-401-9;UNII-W7V2ZZ2FWB;NSC 243048;Lasalocid [USAN:INN:BAN];Lasalocid-A;6-[7(R)-[5(S)-Ethyl-5-(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl]-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl]-2,3-cresotic acid;Ionophore X-537A;Antibiotic X-537A;LASALOCID [INN];""Lasalocid-A;Ionophore X-537A;Antibiotic X-537A"";Lasalocid (USAN/INN);LASALOCID [USAN];25999-20-6;Prestwick0_000828;Prestwick1_000828;Prestwick2_000828;Prestwick3_000828;LASALOCID A [MI];Lasalocid (X 537 A);LASALOCID [MART.];BSPBio_000755;6-(7(R)-(5(S)-Ethyl-5-(5(R)-ethyltetrahydro-5-hydroxy-6(S)-methyl-2H-pyran-2(R)-yl)tetrahydro-3(S)-methyl-2(S)-furyl)-4(S)-hydroxy-3(R),5(S)-dimethyl-6-oxononyl)-2,3-cresotic acid;6-(7-(5-Ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-;Benzoic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-, (2R-(2alpha(2S*(3R*,4S*,5S*,7R*),3S*,5S*),5alpha,6beta))-;SCHEMBL259623;SPBio_002676;LASALOCID [GREEN BOOK];BPBio1_000831;CHEMBL145347;MEGxm0_000441;DTXSID9048485;ACon0_000529;ACon1_002071;CHEBI:92181;HY-B1071;LMPK09000002;CS-4627;DB11423;NCGC00179860-02;(2R-(2alpha(2S*(3R*,4S*,5S*,7R*)3S*,5S*),5alpha,6beta))-6-(7-(5-Ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-3-methylsalicylic acid;2,3-Cresotic acid, 6-(7-(5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-, (-)-;Benzoic acid,6-[7-[5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-, [2R-[2a[2S*(3R*,4S*,5S*,7R*),3S*,5S*],5a,6b]]-;D04671;F85230;A919355;J-016218;Q3827314;""Antibiotic X-537A;Lasalocid-A;X-537A;Ionophore X-537A"";(1S,9S)-1,5:6,9-Dianhydro-9-[(3R,5S,6S,7R)-9-(2-carboxy-3-hydroxy-4-methylphenyl)-6-hydroxy-5,7-dimethyl-4-oxononan-3-yl]-3,4,7,8-tetradeoxy-6-ethyl-2-C-ethyl-1,8-dimethyl-D-galacto-nonitol;6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-4-hydroxy-3,5-dimethyl-6-oxo-nonyl]-2-hydroxy-3-methyl-benzoic acid;6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid;6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid;D-galacto-Nonitol, 1,5:6,9-dianhydro-9-C-[(1R,3S,4S,5R)-7-(2-carboxy-3-hydroxy-4-methylphenyl)-1-ethyl-4-hydroxy-3,5-dimethyl-2-oxoheptyl]-3,4,7,8-tetradeoxy-2,6-di-C-ethyl-8-methyl-1-C-methyl-, (1S,9 S)-;NCGC00179860-02!6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid"	590.381869	5.215680000000006	both	nihnp	pluskal_nih_06P_G3_id
ZAWXOCUFQSQDJS-VIFPVBQESA-N	ZAWXOCUFQSQDJS	CC1CC(=O)c2c(ccc3c2C(=O)c2c(C3=O)c(O)ccc2)C1	C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2c(C3=O)c(O)ccc2)C1	Ochromycinone	Ochromycinone;28882-53-3;(+)-Ochromycinone;CKZ6P7I25M;(3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione;J655.169F;Benz[a]anthracene-1,7,12(2H)-trione, 3,4-dihydro-8-hydroxy-3-methyl-, (3S)-;UNII-CKZ6P7I25M;Deoxytetrangomycin;(S)-Ochromycinone;CHEMBL256705;MEGxm0_000296;SCHEMBL19799341;ACon1_001791;DTXSID40473279;AKOS030254378;NCGC00180137-01;HY-121482;CS-0082175;C90290;J-017311;BRD-K92524032-001-01-3;Q27275510;BENZ(A)ANTHRACENE-1,7,12(2H)-TRIONE, 3,4-DIHYDRO-8-HYDROXY-3-METHYL-, (S)-;(3S)-3.BETA.-METHYL-8-HYDROXY-1,2,3,4,7,12-HEXAHYDROBENZO(A)ANTHRACENE-1,7,12-TRIONE;NCGC00180137-02	306.089209	2.1419300000000003	positive	nihnp	pluskal_nih_06P_G3_id
XOKVHFNTYHPEHN-UHFFFAOYSA-N	XOKVHFNTYHPEHN	COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)O)c(OC)cc(O)c1	COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)O)c(OC)cc(O)c1	Asterric acid	Asterric acid;577-64-0;J3Q23XL4KN;MLS000863583;CHEMBL469424;2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid;Benzoic acid, 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxy-, 1-methyl ester;SMR000440714;UNII-J3Q23XL4KN;MEGxm0_000244;SCHEMBL6046569;ACon0_000930;ACon1_001529;BDBM50711;cid_3080568;TAN-1415A;XOKVHFNTYHPEHN-UHFFFAOYSA-;DTXSID60206405;HMS2270H17;NCGC00180411-01;Asterric acid, >=95% (LC/MS-ELSD);DB-127036;L007432;BRD-K20637966-001-01-0;Q15410258;Methyl 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate;2-(2-(methoxycarbonyl)-4-hydroxy-6-methoxyphenoxy)-6-hydroxy-4-methylbenzoic acid;2-(2-carbomethoxy-4-hydroxy-6-methoxy-phenoxy)-6-hydroxy-4-methyl-benzoic acid;2-(2-methoxy-6-methoxycarbonyl-4-oxidanyl-phenoxy)-4-methyl-6-oxidanyl-benzoic acid;2-Hydroxy-6-(4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoic acid;2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-meta??hyl-benzoic acid;NCGC00180411-02	348.084517	0.2157399999999998	negative	nihnp	pluskal_nih_06P_G3_id
HTCUURQJNZBKIA-XFWSIPNHSA-N	HTCUURQJNZBKIA	CCC(O)CC1CCC(C(C)C(=O)O)O1	CC[C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1	CHEBI:170055	CHEBI:170055;(2R)-2-[(2R,5S)-5-[(2S)-2-HYDROXYBUTYL]OXOLAN-2-YL]PROPANOIC ACID;35986-06-2;MEGxm0_000215;ACon0_000535;ACon1_001413;NCGC00180532-01;NCGC00180532-02	216.136159	1.4157	positive	nihnp	pluskal_nih_06P_G3_id
GPTPSPAFUZTDEG-UHFFFAOYSA-N	GPTPSPAFUZTDEG	O=C1c2c(C(=O)c3c(O)c(Cl)c(O)cc13)c(O)cc(CO)c2	O=C1c2c(C(=O)c3c(O)c(Cl)c(O)cc13)c(O)cc(CO)c2	2-Chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthraquinone	2-Chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthraquinone;18521-74-9;LAY5YR2K7G;UNII-LAY5YR2K7G;2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione;Anthraquinone, 2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)-;9,10-Anthracenedione, 2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)-;7-Chlorocitreosein;CHEMBL4127043;DTXSID901347325;Q27282896;1-Hydroxy-3-hydroxymethyl-6-hydroxy-7-chloro-8-hydroxy-9,10-anthraquinone;NCGC00380306-01	320.008766	0.06372	negative	nihnp	pluskal_nih_06P_G3_id
VOYCJQSSBDMXNQ-YZGKFDMESA-N	VOYCJQSSBDMXNQ	CCC(C)(C(=O)CC1C(=O)OC(C)(O)C1C)C(=O)OC	CCC(C)(C(=O)C[C@H]1C(=O)O[C@](C)(O)[C@@H]1C)C(=O)OC	methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate	methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate;129514-40-5;CHEBI:182350;DTXSID201347936;Methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxotetrahydro-3-furanyl]-2-methyl-3-oxobutanoate;NCGC00380308-01	286.141638	1.0525	both	nihnp	pluskal_nih_06P_G3_id
XNMZBRJAWRIJII-UHFFFAOYSA-N	XNMZBRJAWRIJII	COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O	COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O	carviolin	"carviolin;478-35-3;1,3-dihydroxy-6-(hydroxymethyl)-8-methoxy-9,10-anthracenedione;1,3-DIHYDROXY-6-(HYDROXYMETHYL)-8-METHOXYANTHRACENE-9,10-DIONE;""Carviolin; Roseopurpurin"";CHEMBL464169;SCHEMBL16226465;DTXSID801345938;Carviolin, >=95% (LC/MS-UV);HY-N10267;BS-1466;CS-0143540;NCGC00384612-01"	300.063388	-0.2866800000000001	both	nihnp	pluskal_nih_06P_G3_id
VRWFEVIVOZKBJA-AATRIKPKSA-N	VRWFEVIVOZKBJA	CC=CC1=CC2=CC(=O)C(C)(OC(=O)c3c(OC)cc(O)cc3C)C(=O)C2=CO1	C/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3c(OC)cc(O)cc3C)C(=O)C2=CO1	NCGC00384628-01![7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate	NCGC00384628-01![7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate;NCGC00384628-01	396.120903	2.04278	positive	nihnp	pluskal_nih_06P_G3_id
CKGKQISENBKOCA-NHBPFIHPSA-N	CKGKQISENBKOCA	COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc(OC)c1OC	COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol	(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol;MEGxp0_000066;ACon1_001898;CHEBI:181822;NCGC00180025-01;BRD-K56498591-001-01-7;NCGC00180025-03	478.168641	-4.493639999999991	both	nihnp	pluskal_nih_06P_G4_id
BMKQPAJRQUUYGC-UHFFFAOYSA-N	BMKQPAJRQUUYGC	CC(O)C(O)c1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	CC(O)C(O)c1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1	SCHEMBL20515198	SCHEMBL20515198;3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione;NCGC00347687-02	330.073953	-0.66778	negative	nihnp	pluskal_nih_06P_G4_id
GJNDXQBALKCYSZ-UHFFFAOYSA-N	GJNDXQBALKCYSZ	CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O	CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O	N-Valylphenylalanine	N-Valylphenylalanine;3918-91-0;2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid;75946-40-6;(S)-2-((S)-2-Amino-3-methylbutanamido)-3-phenylPropanoic acid;NSC524460;CHEMBL161430;SCHEMBL11370994;HMS3746E21;BDBM50085104;NSC 524460;NSC-524460;EN300-146729;2-(2-amino-3-methylbutanamido)-3-phenylpropanoicacid;2-(2-Amino-3-methyl-butyrylamino)-3-phenyl-propionic acid;2-[(2-ammonio-3-methylbutanoyl)amino]-3-phenylpropanoate;NCGC00380373-01	264.147393	0.7270899999999998	positive	nihnp	pluskal_nih_06P_G4_id
RIVNVLITMUKUQK-HSKKGTKSSA-N	RIVNVLITMUKUQK	CC(C)C(=O)OC(C(=O)O)C(OC(=O)C=Cc1cc(O)c(O)cc1)C(OC(=O)C=Cc1cc(O)c(O)cc1)C(OC(=O)C=Cc1cc(O)c(O)cc1)C(=O)O	CC(C)C(=O)OC(C(=O)O)C(OC(=O)/C=C/c1cc(O)c(O)cc1)C(OC(=O)/C=C/c1cc(O)c(O)cc1)C(OC(=O)/C=C/c1cc(O)c(O)cc1)C(=O)O	NCGC00380374-01!2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid	NCGC00380374-01!2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid;NCGC00380374-01	766.174514	-0.1059899999999993	both	nihnp	pluskal_nih_06P_G4_id
UXTZIHZDUIRZDY-JASOSIDASA-N	UXTZIHZDUIRZDY	COc1c(C)c(=O)oc(C(C)(O)C(O)C(C)=CC(C)=CC2(C)OC(C)C3(C)OC23)c1C	COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C	NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one	NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one;NCGC00380375-01	434.230453	3.334490000000001	both	nihnp	pluskal_nih_06P_G4_id
GZAQAICYIHWIAX-YHYXMXQVSA-N	GZAQAICYIHWIAX	CC=C(C)C(=O)OC(C)(C)C1Oc2c(c3c(cc2)ccc(=O)o3)C1O	C/C=C(/C)C(=O)OC(C)(C)C1Oc2c(c3c(cc2)ccc(=O)o3)C1O	Daucoidin A	Daucoidin A;2-(9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl (Z)-2-methylbut-2-enoate;103629-87-4;NCGC00384594-01!2-(9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl (Z)-2-methylbut-2-enoate;NCGC00384594-01	344.125988	2.829750000000002	missing	nihnp	pluskal_nih_06P_G4_id
HRRAIHOSJIFLNS-FXFIXYPNSA-N	HRRAIHOSJIFLNS	CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O	CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O	[3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate	[3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate;NCGC00384599-01	798.221858	-5.106989999999986	both	nihnp	pluskal_nih_06P_G4_id
RODXRVNMMDRFIK-UHFFFAOYSA-N	RODXRVNMMDRFIK	COc1c(O)cc2oc(=O)ccc2c1	COc1c(O)cc2oc(=O)ccc2c1	scopoletin	"scopoletin;92-61-5;Gelseminic acid;7-Hydroxy-6-methoxy-2H-chromen-2-one;6-Methylesculetin;Chrysatropic acid;Scopoletine;Murrayetin;Scopoletol;7-Hydroxy-6-methoxycoumarin;Escopoletin;6-O-Methylesculetin;6-Methoxy-7-hydroxycoumarin;7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one;2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-;6-Methoxyumbelliferone;Esculetin 6-methyl ether;7-hydroxy-6-methoxychromen-2-one;beta-Methylesculetin;Buxuletin;.beta.-Methylesculetin;Esculetin-6-methyl ether;Baogongteng B;COUMARIN, 7-HYDROXY-6-METHOXY-;NSC 405647;KLF1HS0SXJ;7-hydroxy-6-methoxy-chromen-2-one;NSC405647;NSC-405647;CHEMBL71851;CHEBI:17488;""Gelseminic acid;Chrysatropic acid"";TNP00096;Chrysotropic Acid;Acid, Gelseminic;Acid, Chrysotropic;SMR000112541;CCRIS 3592;SR-01000841273;UNII-KLF1HS0SXJ;EINECS 202-171-9;MFCD00006872;BRN 0156296;b-Methylaesculetin;beta -methylesculetin;COPOLETIN;Scopoletin, >=99%;SCOPOLETIN [MI];Prestwick0_000962;Prestwick1_000962;Prestwick2_000962;Prestwick3_000962;Spectrum2_001207;Spectrum3_001532;Spectrum4_001054;Spectrum5_000654;Aesculetin 6-methyl ether;SCOPOLETIN [USP-RS];BIDD:PXR0125;BSPBio_000963;BSPBio_002944;KBioGR_001348;5-18-03-00203 (Beilstein Handbook Reference);7-hydroxy-6-methoxy-coumarin;MLS002154074;MLS002472878;DivK1c_000720;SCHEMBL147702;SPECTRUM1502242;7-hydroxy 6-methoxy coumarine;SPBio_000994;SPBio_002884;Scopoletin, analytical standard;BPBio1_001061;MEGxp0_001192;DTXSID0075368;ACon1_000143;HMS502D22;KBio1_000720;KBio3_002444;NINDS_000720;HMS1571A05;HMS1921N16;HMS2098A05;HMS2268G04;HMS3885K10;ALBB-023369;BCP13342;HY-N0342;6-methoxy-7-oxidanyl-chromen-2-one;BDBM50156693;CCG-39140;s3881;STL570289;TD8126;AKOS000277133;CS-5791;CAS-92-61-5;IDI1_000720;7-hydroxy-6-methoxy-1-benzopyran-2-one;NCGC00016349-01;NCGC00016349-02;NCGC00016349-03;NCGC00016349-04;NCGC00016349-05;NCGC00016349-06;NCGC00016349-07;NCGC00016349-08;NCGC00094973-01;NCGC00094973-02;NCGC00094973-03;AC-34125;AS-65759;NCI60_003834;7-Hydroxy-6-methoxy-2H-chromen-2-one #;DB-050232;AB00443525;FT-0631451;S0367;C01752;S-2000;A844290;Q2472366;SR-01000841273-3;SR-01000841273-4;BRD-K96163925-001-06-5;BRD-K96163925-001-09-9;2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI);0B4B9FAA-686D-4977-AA08-65F8E4F1977C;SCOPOLETIN (CONSTITUENT OF STINGING NETTLE) [DSC];Scopoletin, United States Pharmacopeia (USP) Reference Standard;T83;NCGC00016349-11"	192.042259	1.05385	missing	nihnp	pluskal_nih_06P_G5_id
HKCWOSWEMAUQEH-UHFFFAOYSA-N	HKCWOSWEMAUQEH	COc1cc2c(C(=O)c3c(cc(C)cc3O)C2(O)CC=C(C)C)c(O)c1	COc1cc2c(C(=O)c3c(cc(C)cc3O)C2(O)CC=C(C)C)c(O)c1	SCHEMBL16225807	SCHEMBL16225807;CHEBI:182039;1,8,10-trihydroxy-3-methoxy-6-methyl-10-(3-methylbut-2-enyl)anthracen-9-one;NCGC00347664-02!1,8,10-trihydroxy-3-methoxy-6-methyl-10-(3-methylbut-2-enyl)anthracen-9-one;NCGC00347664-02	354.146724	1.89064	missing	nihnp	pluskal_nih_06P_G5_id
CEVGSSZDDUFFQW-HWKANZROSA-N	CEVGSSZDDUFFQW	CC=Cc1cc(O)c(C(=O)C(=O)CC)c(=O)o1	C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1	NCGC00380443-01!3-(1-hydroxy-2-oxobutylidene)-6-[(E)-prop-1-enyl]pyran-2,4-dione	NCGC00380443-01!3-(1-hydroxy-2-oxobutylidene)-6-[(E)-prop-1-enyl]pyran-2,4-dione;1-{4-hydroxy-2-oxo-6-[(1E)-prop-1-en-1-yl]-2H-pyran-3-yl}butane-1,2-dione;93305-64-7;NCGC00380443-01	236.068473	1.86836	both	nihnp	pluskal_nih_06P_G5_id
MUQNMJSHMPEZCV-JHCRVGSQSA-O	MUQNMJSHMPEZCV	COc1c(O)ccc(C=CC(=O)OCC2OC(OCC3OC(Oc4cc5c(O)cc(O)cc5[o+]c4-c4cc(O)c(O)cc4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](Oc4cc5c(O)cc(O)cc5[o+]c4-c4cc(O)c(O)cc4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	Cyanidin 3-xylosyl(feruloylglucosyl)galactoside	Cyanidin 3-xylosyl(feruloylglucosyl)galactoside;142561-99-7;9O2Q20ZHT0;[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[O-6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl-(1-->6)-O-[beta-D-xylopyranosyl-(1-->2)]-beta-D-galactopyranosyl]oxy]-;UNII-9O2Q20ZHT0;DTXSID70162083;Q27272807;1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-((O-6-O-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-(.BETA.-D-XYLOPYRANOSYL-(1->2))-.BETA.-D-GALACTOPYRANOSYL)OXY)-;NCGC00384585-01	919.250264	-5.452019999999984	positive	nihnp	pluskal_nih_06P_G5_id
NVXJDQXVTHYURW-UHFFFAOYSA-N	NVXJDQXVTHYURW	CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1O	CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1O	SCHEMBL10076528	SCHEMBL10076528;CHEBI:181483;NCGC00384597-02;3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzouran-2-one;NCGC00384597-01!3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;NCGC00384597-01	266.151809	1.5502999999999998	negative	nihnp	pluskal_nih_06P_G5_id
QXRDTLAXUJONPD-QPJJXVBHSA-N	QXRDTLAXUJONPD	CC(=O)OC1C(O)C(CO)OC(O)C1OC(=O)C=Cc1ccc(O)cc1	CC(=O)OC1C(O)C(CO)OC(O)C1OC(=O)/C=C/c1ccc(O)cc1	[4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	[4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00384606-01	368.110732	-1.1978199999999992	both	nihnp	pluskal_nih_06P_G5_id
UCJMCXNBGYQTIQ-MNOXDFDCSA-N	UCJMCXNBGYQTIQ	COc1cc(C2c3c(O)c(O)c(OC)cc3CC(CO)C2COC2OC(C(=O)O)C(O)C(O)C2O)cc(OC)c1O	COc1cc(C2c3c(O)c(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	MEGxp0_001510	MEGxp0_001510;ACon1_000041;NCGC00168849-01;BRD-A93647247-001-01-4;NCGC00168849-02	582.194856	-3.287889999999995	missing	nihnp	pluskal_nih_06P_G6_id
ZITBJWXLODLDRH-UHFFFAOYSA-N	ZITBJWXLODLDRH	COc1c(O)ccc(CC2COC(=O)C2(O)Cc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(CC2COC(=O)C2(O)Cc2cc(OC)c(O)cc2)c1	Dibenzylbutyrolactone	Dibenzylbutyrolactone;Wikstromol;(-)-Nortrachelogenin;3-Hydroxy-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one;(3R)-3beta,4alpha-Bis(3-methoxy-4-hydroxybenzyl)-3-hydroxytetrahydrofuran-2-one;NSC698802;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;2(3H)-Furanone, dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-;2(3H)-Furanone, dihydro-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-;Wikstroemia SP.I;(-)-Wikstromol;Dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-furanone;WIKSTROEMIA FOETIDA B641599K027;Arbo 6;B641599K027;MLS000863658;MEGxp0_001440;SCHEMBL4382924;CHEMBL1483370;ACon1_001559;HMS2269B03;NSC266185;NSC 271296;NSC-266185;NCGC00180383-01;SMR000440771;BRD-A36383259-001-01-1;8'-(R)-4,4',8-Trihydroxy-3,3'-dimethoxylignanolide;B0005-189654;B0005-477302;3-Hydroxy-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone #;3-hydroxy-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one;2(3H)-Furanone,dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-,(3R-cis);NCGC00180383-02	374.136553	-0.1547600000000002	negative	nihnp	pluskal_nih_06P_G6_id
NODILNFGTFIURN-VKZNSASESA-N	NODILNFGTFIURN	CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C	MEGxp0_001459	MEGxp0_001459;ACon1_000292;NCGC00180704-01;BRD-A63374602-001-01-0;NCGC00180704-02	1078.592375	-1.5634999999999817	both	nihnp	pluskal_nih_06P_G6_id
UTWYSZSEHYRTLP-UDGGRRETSA-N	UTWYSZSEHYRTLP	CCCCCCCCCc1c(OC2OC(CO)C(O)C(O)C2O)c(O)cc(O)c1OC1OC(CO)C(O)C(O)C1O	CCCCCCCCCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380514-01!(2S,3R,4S,5S,6R)-2-[4,6-dihydroxy-2-nonyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	NCGC00380514-01!(2S,3R,4S,5S,6R)-2-[4,6-dihydroxy-2-nonyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00380514-01	592.273106	-3.156049999999996	both	nihnp	pluskal_nih_06P_G6_id
OFNCUIXPAFLTJZ-PYQKQGIYSA-N	OFNCUIXPAFLTJZ	COc1c(O)ccc(C=CC(=O)OCC2OC(OCCc3cc(O)c(O)cc3)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)c1	NCGC00384589-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	NCGC00384589-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;NCGC00384589-01	638.221071	-2.671959999999995	positive	nihnp	pluskal_nih_06P_G6_id
QVLYXPULBWQTJW-UHFFFAOYSA-N	QVLYXPULBWQTJW	C=CCCCCCCCCCCCCCCC(O)CC(O)CO	C=CCCCCCCCCCCCCCCC(O)CC(O)CO	icos-19-ene-1,2,4-triol	icos-19-ene-1,2,4-triol;NCGC00384590-01	328.297745	4.738000000000006	missing	nihnp	pluskal_nih_06P_G6_id
UJZQBMQZMKFSRV-RGKBJLTCSA-N	UJZQBMQZMKFSRV	O=C(C=Cc1c2c(c(O)cc1)OC(c1cc(O)c(O)cc1)C2C(=O)O)OC(Cc1cc(O)c(O)cc1)C(=O)O	O=C(/C=C/c1c2c(c(O)cc1)O[C@H](c1cc(O)c(O)cc1)[C@H]2C(=O)O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O	Lithospermic acid	Lithospermic acid;28831-65-4;LITHOSPERMIC ACID A;100IP83JAC;CHEMBL518243;(2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid;4-(3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid;(+)-Lithospermic acid;4-[(E)-3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid;(2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid;3-Benzofurancarboxylic acid, 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-;UNII-100IP83JAC;Lithospermic-acid;3-BENZOFURANCARBOXYLIC ACID, 4-((1E)-3-((1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXO-1-PROPEN-1-YL)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-, (2S,3S)-;3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (2S,3S)-;SCHEMBL13284084;DTXSID701314665;LITHOSPERMIC ACID, (+)-;HY-N0823;BDBM50250808;MFCD03427311;s9259;CCG-269949;NCGC00384596-01;AC-35079;AS-75291;CS-0009855;(2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylicacid;(2S,3S)-4-[(1E)-3-[(1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY]-3-OXOPROP-1-EN-1-YL]-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID;3-BENZOFURANCARBOXYLIC ACID, 4-((1E)-3-((1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXO-1-PROPENYL)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-, (2S,3S)-;4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid	538.111126	-0.2245000000000002	both	nihnp	pluskal_nih_06P_G6_id
RSYUFYQTACJFML-DZGCQCFKSA-N	RSYUFYQTACJFML	Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1	Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1	(+)-Afzelechin	"(+)-Afzelechin;AFZELECHIN;2545-00-8;3,4',5,7-Flavantetrol, (+)-;NSC-135065;CHEBI:2507;W782YDV47U;3,5,7,4'-Tetrahydroxyflavan;2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R,3S)-;2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R-trans)-;UNII-W782YDV47U;""(+)-Afzelechin ;NSC 135065"";(2R,3S)-afzelechin;CHROMIUMPOTASSIUMSULFATE;SCHEMBL445728;CHEMBL3437595;DTXSID60300139;GLXC-17295;HY-N2821;LMPK12020035;AKOS032948423;MS-23892;CS-0023386;C09320;(2R,3S)-2-(4-Hydroxyphenyl)-3,5,7-chromanetriol;Q23068576;(2R,3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;NCGC00384609-01"	274.084124	-0.11856	negative	nihnp	pluskal_nih_06P_G6_id
HDUZOHKOFFWLBU-UHFFFAOYSA-N	HDUZOHKOFFWLBU	COc1cc(O)c2c(=O)c(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(-c3ccc(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(-c3ccc(O)cc3)oc2c1	NCGC00380577-01!3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one	NCGC00380577-01!3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one;NCGC00380577-01	552.105647	2.465420000000001	both	nihnp	pluskal_nih_06P_G7_id
QPQHCRKTYXPSQG-XGICHPGQSA-N	QPQHCRKTYXPSQG	CC=C(C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2	C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2	MEGxp0_000154	MEGxp0_000154;CHEBI:182351;DTXSID401019933;27542-14-9;[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate;[3-hydroxy-2-methyl-4-(7-oxouro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate;NCGC00384591-01	386.136553	3.147540000000002	positive	nihnp	pluskal_nih_06P_G7_id
HGJXAVROWQLCTP-ZFUGAVBQSA-N	HGJXAVROWQLCTP	O=C(O)CC1C(=O)OC2C3COC(=O)c4c(c(O)c(O)c(O)c4)-c4c(O)c(O)c(O)cc4C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(O)C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3	O=C(O)C[C@@H]1C(=O)O[C@@H]2C3COC(=O)c4c(c(O)c(O)c(O)c4)-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c4c2[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3	NCGC00384595-01	NCGC00384595-01	954.097446	-6.204189999999986	missing	nihnp	pluskal_nih_06P_G7_id
UDSPVVBVMAWQTL-ZPEFJKHXSA-N	UDSPVVBVMAWQTL	CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5OC(=O)C=Cc5ccc(O)cc5)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	173268-23-0	173268-23-0;3-[2-O-(alpha-L-Rhamnopyranosyl)-beta-D-glucopyranosyloxy]-5,4'-dihydroxy-7-[2-O-[(E)-4-hydroxycinnamoyl]-beta-D-glucopyranosyloxy]flavone;DTXSID601347083;[(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00384600-01	902.248073	-4.225009999999992	both	nihnp	pluskal_nih_06P_G7_id
RWMOXJYSVNRRGE-UKBOIMOLSA-N	RWMOXJYSVNRRGE	O=c1c(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one	3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;NCGC00384615-01	758.190558	-6.471999999999985	both	nihnp	pluskal_nih_06P_G7_id
VSDWHZGJGWMIRN-UHFFFAOYSA-N	VSDWHZGJGWMIRN	CC(C)CC(=O)c1c(O)cc(O)cc1O	CC(C)CC(=O)c1c(O)cc(O)cc1O	phlorisovalerophenone	phlorisovalerophenone;26103-97-9;3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one;1-Butanone, 3-methyl-1-(2,4,6-trihydroxyphenyl)-;CHEBI:15951;CHEMBL19948;2,4,6-Trihydroxyisovalerophenone;3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone;Phloroisovalerophenone;PIVP;C07350;3-methylbutyrylphloroglucinol;SCHEMBL6276169;DTXSID70331570;BBA10397;BDBM50196895;AKOS022506150;CCG-261043;2',4',6'-Trihydroxy-3-methylbutyrophenone, 8CI;A937794;(2-methylpropyl) (2,4,6-trihydroxyphenyl) ketone;Q27098317;NCGC00385687-01!3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one;NCGC00385687-01	210.089209	0.5902599999999998	negative	nihnp	pluskal_nih_06P_G7_id
BYHVZDRLSCCTND-UHFFFAOYSA-N	BYHVZDRLSCCTND	COc1cc(=O)oc(CCc2cc3c(cc2)OCO3)c1	COc1cc(=O)oc(CCc2cc3c(cc2)OCO3)c1	6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one	6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one;3155-53-1;MLS000863635;MEGxp0_001717;SCHEMBL7464294;CHEMBL1376695;ACon1_000608;HMS2269L03;7,8-Dihydro-5,6-dehydromethysticin;NCGC00168916-01;SMR000440739;BRD-K28167503-001-01-0;6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-pyran-2-one;2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-;4-Methoxy-6-[2-(1,3-benzodioxole-5-yl)ethyl]-2H-pyran-2-one;NCGC00168916-02	274.084124	1.56554	positive	nihnp	pluskal_nih_06P_G8_id
SZJNCZMRZAUNQT-UHFFFAOYSA-N	SZJNCZMRZAUNQT	CC(C)CC1NC(=O)C2CCCN2C1=O	CC(C)CC1NC(=O)C2CCCN2C1=O	5654-86-4	"5654-86-4;Cyclo(Pro-Leu);3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Cyclo(leucyloprolyl);Cyclo(leucylprolyl);3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-;3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione;Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-;KQV8MY059B;EINECS 220-710-6;BRN 0085716;Cyclo(proline-leucine);Cyclo-L-prolyl-L-leucine;UNII-KQV8MY059B;SCHEMBL168687;ACon0_000484;ACon1_000716;DTXSID80951384;(3S-trans)-Hexahydro-3-isobutylpyrrolo(1,2-a)pyrazine-1,4-dione;HY-N8743;Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-isobutyl-, stereoisomer;(3S,8aS)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-, (3S-trans)-;""CYCLIC DIPEPTIDE WITH PROLINE ;;"";NCGC00169428-01;""cyclo(Leu-Pro); Cyclo(L-leucyl-L-prolyl)"";CS-0148997;FT-0665321;EN300-9434147;5-24-07-00347 (Beilstein Handbook Reference);A876644;3-Isobutyloctahydropyrrolo[1,2-a]pyrazine-1,4-dione;BRD-A04763029-001-01-1;1-Hydroxy-3-(2-methylpropyl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one;NCGC00169428-02"	210.136828	0.5218999999999998	missing	nihnp	pluskal_nih_06P_G8_id
NXSUIALRPVXVTA-UHFFFAOYSA-N	NXSUIALRPVXVTA	COc1c(CO)c(O)c2C(=O)CCC(O)c2c1	COc1c(CO)c(O)c2C(=O)CCC(O)c2c1	10-Norparvulenone	10-Norparvulenone;618104-32-8;4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one;313661-79-9;3,4-dihydro-4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-1(2H)-naphthalenone;(+/-)-10-Norparvulenone;MLS004711975;MEGxm0_000227;SCHEMBL16226779;ACon0_001069;ACon1_001421;CHEBI:181472;DTXSID201346895;BS-1501;NCGC00180523-01;SMR003474898;BRD-A00672869-001-01-1;4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one;NCGC00180523-02	238.084124	-0.18595	both	nihnp	pluskal_nih_06P_G8_id
CEBXXEKPIIDJHL-UHFFFAOYSA-N	CEBXXEKPIIDJHL	Cc1cc(O)cc2c1c1c(c(O)cc(O)c1)c(=O)o2	Cc1cc(O)cc2c1c1c(c(O)cc(O)c1)c(=O)o2	Alternariol	Alternariol;641-38-3;3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one;3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one;CHEBI:64983;3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,d]pyran-6-one;AOH;KN9L4260JW;NSC638263;6H-DIBENZO(b,d)PYRAN-6-ONE, 1-METHYL-3,7,9-TRIHYDROXY-;CCRIS 6734;3,7,9-Trihydroxy-1-methyl-6H-dibenzo(b,d)pyran-6-one;BRN 0244839;UNII-KN9L4260JW;Alternariol from Alternaria sp.;3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylic acid, gamma lactone;5-18-04-00516 (Beilstein Handbook Reference);CHEMBL519982;MEGxm0_000137;SCHEMBL1096830;Alternariol, analytical standard;ACon0_000598;ACon1_001301;6H-Dibenzo[b,d]pyran-6-one, 3,7,9-trihydroxy-1-methyl-;DTXSID80214305;HY-N6714;BDBM50479267;MFCD00133068;AKOS015916292;CS-W020863;NSC-638263;Alternariol from Alternaria sp., ~96%;NCGC00180653-01;LS-14270;NCI60_012751;FT-0661536;3,4',5-Trihydroxy-6'-methyldibenzo-a-pyrone;F85636;3,4',5-trihydroxy-6'-methyldibenzo-alpha-pyrone;3,7,9-trihydroxy-1-methyl-benzo[c]chromen-6-one;A867945;Q410677;BRD-K62196712-001-01-3;1-Methyl-3,7,9-trihydroxy-6H-Dibenzo(b,D)pyran-6-one;3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one #;Alternariol 3,4',5-Trihydroxy-6'-methyl-dibenzo[a]pyrone;3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,D]pyran-6-one, 9CI;BrOP ?Bromotris(dimethylamino)phosphonium Hexafluorophosphate;3,4,4'-trihydroxy-6'-methyl-2-biphenylcarboxylic acid gamma-lactone;NCGC00180653-03	258.052823	0.9725299999999996	negative	nihnp	pluskal_nih_06P_G8_id
ISHXRANDGDVGJS-UHFFFAOYSA-N	ISHXRANDGDVGJS	CC(CO)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1	CC(CO)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1	4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid	4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid;MEGxm0_000270;ACon0_000509;ACon1_000263;CHEBI:182321;NCGC00180729-01;BRD-A95457431-001-01-2;NCGC00180729-02	282.146724	1.52477	negative	nihnp	pluskal_nih_06P_G8_id
LJONQULKOKMKBR-UHFFFAOYSA-N	LJONQULKOKMKBR	CC1NC(=O)c2ccccc2NC1=O	CC1NC(=O)c2ccccc2NC1=O	3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione	3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;24919-37-7;3-Methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione;104873-98-5;3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione;MFCD02942360;1H-1,4-Benzodiazepine-2,5-dione, 3,4-dihydro-3-methyl-;MCPA-BUTOXYETHYLESTER;Oprea1_624305;CHEBI:190989;DTXSID701347731;ALBB-017166;STK508834;AKOS002659324;AKOS016041975;LS-05500;FT-0684302;EN300-117454;Z1198161115;3-Methyl-3,4-dihydro-2H-1,4-benzodiazepine-2,5(1H)-dione;3-methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione, AldrichCPR;NCGC00380625-01	190.074228	0.3216800000000001	missing	nihnp	pluskal_nih_06P_G8_id
VPAOSFFTKWUGAD-TVKJYDDYSA-N	VPAOSFFTKWUGAD	O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2o1	O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	Skimmin	Skimmin;93-39-0;7-Hydroxycoumarin glucoside;Skimmine;UMBELLIFERONE GLUCOSIDE;H072F03PQN;7-Hydroxycoumarin-7-glucoside;7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;UNII-H072F03PQN;NSC-267696;Umbelliferone, beta-D-glucopyranoside;SKIMIN;NSC 267696;Glucopyranoside, umbelliferone, beta-D-;Coumarin, 7-(beta-D-glucopyranosyloxy)-;SKIMMIN [MI];2H-1-Benzopyran-2-one, 7-(.beta.-D-glucopyranosyloxy)-;SKIMMIN, (-)-;CHEMBL526377;SCHEMBL1944336;CHEBI:177698;DTXSID201018989;HY-N2263;Skimmin, >=90% (LC/MS-UV);MFCD00017710;s9254;AKOS000277094;CCG-267743;COUMARIN 7-O-.BETA.-D-GLUCOSIDE;AC-35014;AS-83344;CS-0019592;A859802;UMBELLIFERONE 7-O-.BETA.-D-GLUCOPYRANOSIDE;Q-100893;Q15114711;2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-;7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one;7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one;7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one;NCGC00384579-01	324.084517	-1.0192400000000004	both	nihnp	pluskal_nih_06P_G8_id
VYELCIXMHUBNAL-UHFFFAOYSA-N	VYELCIXMHUBNAL	CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3c(O)cc(O)cc3)c(=O)c2c1O	CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3c(O)cc(O)cc3)c(=O)c2c1O	8-prenylluteone	8-prenylluteone;125002-91-7;3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one;5,7,2',4'-Tetrahydroxy-6,8-diprenylisoflavone;Eriotrichin B;starbld0000829;LMPK12050304;AKOS032948908;NCGC00385686-01!3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one;NCGC00385686-01	422.172939	3.4321900000000025	both	nihnp	pluskal_nih_06P_G8_id
ZLHVIYHWWQYJID-UHFFFAOYSA-N	ZLHVIYHWWQYJID	O=C1CC(c2ccc(O)cc2)Oc2ccccc12	O=C1CC(c2ccc(O)cc2)Oc2ccccc12	4'-Hydroxyflavanone	"4'-Hydroxyflavanone;6515-37-3;2-(4-hydroxyphenyl)chroman-4-one;4-hydroxyflavanone;2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;4'-hydroxy flavanone;CHEMBL73933;4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-;CHEBI:34361;5K6L8O868Y;2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one;Flavanone, 4'-hydroxy-;UNII-5K6L8O868Y;4'-Hydroxyflavaone;4'-hydroxyflavanones;4''-Hydroxyflavanone;4'-Hydroxy-Flavanone;a 4'-hydroxyflavanone;Spectrum_001900;ST080603;SpecPlus_000881;Spectrum5_001744;""4;-HYDROXYFLAVANONE"";KBioSS_002430;MLS001359949;DivK1c_006977;SPECTRUM1500908;MEGxp0_001694;SCHEMBL2283823;DTXSID5022487;ACon1_000184;KBio1_001921;KBio2_002424;KBio2_004992;KBio2_007560;STX 310;CHEBI:140331;HMS3058P18;HY-N8495;BDBM50051350;MFCD00017705;(+/-)-4'-HYDROXYFLAVANONE;AKOS015856459;CCG-214552;NCGC00095897-01;NCGC00095897-02;AS-60971;SMR001224351;DB-054768;CS-0144901;FT-0636168;H1026;C19896;D90993;SR-01000858826;SR-01000858826-2;BRD-A87125101-001-01-4;2-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4H-CHROMEN-4-ON;2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one;NCGC00095897-03"	240.078644	2.06446	negative	nihnp	pluskal_nih_06P_G9_id
HGVAHYJMDVROLE-UHFFFAOYSA-N	HGVAHYJMDVROLE	C=C(Oc1cccc(C(=O)O)c1)C(=O)O	C=C(Oc1cccc(C(=O)O)c1)C(=O)O	3-[(1-Carboxyvinyl)oxy]benzoic acid	3-[(1-Carboxyvinyl)oxy]benzoic acid;16929-37-6;3-(1-carboxyethenoxy)benzoic acid;3-[(1-Carboxyethenyl)oxy]benzoic acid;3-[(1-carboxyvinyl)oxy]benzoate;RDH;MEGxm0_000050;SCHEMBL11404776;ACon1_000626;CHEBI:77107;DTXSID30635905;3-(1-Carboxyvinyloxy)benzoic acid;3-(1-carboxy-vinyloxy)-benzoic acid;NCGC00168900-01;C20772;Deoxydehydrochorismic acid, >=95% (LC/MS-UV);BRD-K94692633-001-01-9;Q27146651;3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxybenzoic acid;NCGC00168900-02	208.037173	0.8447799999999999	negative	nihnp	pluskal_nih_06P_G9_id
PPZVSYXNLXFYAD-UHFFFAOYSA-N	PPZVSYXNLXFYAD	O=C(O)CCC1OC(=O)C(O)=C1c1ccccc1	O=C(O)CCC1OC(=O)C(O)=C1c1ccccc1	WF 3681	WF 3681;105364-56-5;3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid;WF-3681;(+-)-2,5-Dihydro-4-hydroxy-5-oxo-3-phenyl-2-furanpropanoic acid;2,5-dihydro-4-hydroxy-5-oxo-3-phenyl-2-furanpropanoic acid;MLS000863561;(+-)-WS 3681;MEGxm0_000256;SCHEMBL8904639;CHEMBL1544905;ACon0_001447;ACon1_000871;DTXSID20909465;CHEBI:182217;HMS2268P16;3-(4-hydroxy-5-oxo-3-phenyl-2,5-dihydro-2-furan)propionic acid;2-Furanpropanoic acid, 2,5-dihydro-4-hydroxy-5-oxo-3-phenyl-, (+-)-;NCGC00169277-01;SMR000440692;W-3681;3-(4-hydroxy-5-oxo-3-phenyl-2H-uran-2-yl)propanoic acid;3-(4-Hydroxy-5-oxo-3-phenyl-2,5-dihydro-2-furyl)-propionic acid;3-(4-hydroxy-5-oxo-3-phenyl-2,5-dihydro-2-furyl)propionic acid;3-(4-hydroxy-5-oxo-3-phenyl-2,5-dihydrofuran-2-yl)propanoic acid;3-(4-hydroxy-5-oxo-3-phenyl2,5-dihydro-2-furyl)propionic acid;NCGC00169277-02	248.068473	1.69119	missing	nihnp	pluskal_nih_06P_G9_id
FWYSBEAFFPBAQU-LBPRGKRZSA-N	FWYSBEAFFPBAQU	CC(C)(O)C1Cc2c(cc3oc(=O)ccc3c2)O1	CC(C)(O)[C@@H]1Cc2c(cc3oc(=O)ccc3c2)O1	Marmesin	"Marmesin;13849-08-6;(+)-Marmesin;S-(+)-Marmesin;(S)-Marmesin;(7S)-marmesin;(S)-2-(2-Hydroxypropan-2-yl)-2H-furo[3,2-g]chromen-7(3H)-one;MARMESIN, (+)-;CHEBI:6695;CHEMBL442813;H5D33D6K5D;(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one;(2S)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one;NSC-340840;(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one;(S)-(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one;(S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one;(S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one;""(+)-Marmesin;(S)-Marmesin"";CCRIS 5728;7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-;7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (2S)-;7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-;7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, (2S)-;S(+)-Marmesin;NSC 340840;Spectrum_001516;SpecPlus_000918;Spectrum2_000737;Spectrum3_001642;Spectrum4_001701;Spectrum5_000402;Marmesin ((+)-Marmesin);UNII-H5D33D6K5D;BSPBio_003363;KBioGR_002022;KBioSS_001996;DivK1c_007014;SPBio_000694;MEGxp0_001933;2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one #;SCHEMBL12062107;HSDB 8478;KBio1_001958;KBio2_001996;KBio2_004564;KBio2_007132;KBio3_002583;DTXSID001030448;HY-N2176;BDBM50250917;CCG-40145;MFCD01725701;NSC340840;NSC796156;s3283;AKOS021983162;CS-7901;NSC-796156;SDCCGMLS-0066759.P001;7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-;AC-35105;MS-23486;C09276;AB00053150-02;BRD-K36377456-001-02-0;Q13847605;7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-;7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-;7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-;(2S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one;(2S)-2-(2-HYDROXYPROPAN-2-YL)-2H,3H,7H-FURO[3,2-G]CHROMEN-7-ONE;7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-;NCGC00178117-02!(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one;NCGC00178117-02"	246.089209	1.82175	missing	nihnp	pluskal_nih_06P_G9_id
OVBBFGXDDIFFMB-SDPNRITHSA-N	OVBBFGXDDIFFMB	CC=C(C)C(=O)OCC(CCO)CCC1(C)C(C)CCC2(CO)C(COC(=O)CCC(=O)O)=CCCC21	C/C=C(/C)C(=O)OCC(CCO)CCC1(C)C(C)CCC2(CO)C(COC(=O)CCC(=O)O)=CCCC21	4-({5-[5-hydroxy-3-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}methoxy)-4-oxobutanoic acid	4-({5-[5-hydroxy-3-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}methoxy)-4-oxobutanoic acid;NCGC00380691-01	522.319268	4.433900000000004	missing	nihnp	pluskal_nih_06P_G9_id
UDVTWMLZUGXNQM-UHFFFAOYSA-N	UDVTWMLZUGXNQM	CCCC(CC(=O)O)c1c(OC)c(CC=C(C)C)c(O)c2c1OC(C)C(C)C2=O	CCCC(CC(=O)O)c1c(OC)c(CC=C(C)C)c(O)c2c1OC(C)C(C)C2=O	DTXSID30904840	DTXSID30904840;3-[5-hydroxy-7-methoxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]hexanoic acid;3-[5-hydroxy-7-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoic acid;NCGC00380692-01	404.219889	3.3162400000000023	positive	nihnp	pluskal_nih_06P_G9_id
GGNVNVJXTWDKHG-UHFFFAOYSA-N	GGNVNVJXTWDKHG	COc1c(O)ccc(CCC(O)CC(O)CCc2ccccc2)c1	COc1c(O)ccc(CCC(O)CC(O)CCc2ccccc2)c1	CHEMBL491792	CHEMBL491792;1-(4-Hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-diol;NCGC00385713-01!1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-diol;NCGC00385713-01	330.183109	2.0438600000000005	both	nihnp	pluskal_nih_06P_G9_id
FOMYLMGOSTVYEE-LEENXRGASA-N	FOMYLMGOSTVYEE	O=C(OCC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1	O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1	Myricetin 3-O-beta-D-galactoside 6''-O-gallate	Myricetin 3-O-beta-D-galactoside 6''-O-gallate;NCGC00385721-01![(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00385721-01	632.101349	-3.9767499999999982	both	nihnp	pluskal_nih_06P_G9_id
QRWNMJBTANFMHA-UHFFFAOYSA-N	QRWNMJBTANFMHA	COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC	COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC	1-O-(3,4,5-Trimethoxybenzoyl)-b-D-glucopyranoside	1-O-(3,4,5-Trimethoxybenzoyl)-b-D-glucopyranoside;MEGxp0_000352;ACon1_000341;CHEBI:182224;NCGC00169169-01;BRD-A59603859-001-01-8;[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate;NCGC00169169-02![3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate;56982-70-8;NCGC00169169-02	374.121297	-2.7728399999999978	negative	nihnp	pluskal_nih_06P_G10_id
IVRQZYXJBVMHCW-OTCFHACESA-N	IVRQZYXJBVMHCW	OCC1(O)COC(OCC2OC(OCCc3ccc(O)cc3)C(O)C(O)C2O)C1O	OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	Osmanthuside H	Osmanthuside H;149155-70-4;(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol;MEGxp0_000044;ACon1_001497;DTXSID60933562;2-(4-Hydroxyphenyl)ethyl-beta-D-apiosyl-(1-6)-beta-D-glucopyranoside;NCGC00180444-01;Osmanthuside H, >=95% (LC/MS-ELSD);2-(4-Hydroxyphenyl)ethyl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside;NCGC00180444-02	432.163162	-3.3010199999999945	both	nihnp	pluskal_nih_06P_G10_id
GZVIQGVWSNEONZ-UHFFFAOYSA-N	GZVIQGVWSNEONZ	Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1	Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1	Hannokinol	Hannokinol;79120-40-4;1,7-bis(4-hydroxyphenyl)heptane-3,5-diol;1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol;408324-76-5;MEGxp0_000344;SCHEMBL23229864;DTXSID20873753;CHEBI:176660;1,7-bis(4-hy droxy phenyl)-3,5-heptanediol;NCGC00380746-01	316.167459	1.74086	negative	nihnp	pluskal_nih_06P_G10_id
YBJJPNXZVZRDIU-UHFFFAOYSA-N	YBJJPNXZVZRDIU	CC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3CC=C(C)C)c2=O)c1	CC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3CC=C(C)C)c2=O)c1	Erysubin F	Erysubin F;CHEMBL2159045;CHEBI:167811;BDBM50394204;7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one;7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-4H-chromen-4-one;NCGC00380747-01!7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one;NCGC00380747-01	390.183109	4.945810000000004	both	nihnp	pluskal_nih_06P_G10_id
KXSOUIKZMJRRKL-BQYLRUKMSA-N	KXSOUIKZMJRRKL	COc1c(O)cc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)C=Cc2cc(O)c(O)cc2)cc1	COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1	NCGC00385740-01!(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid	NCGC00385740-01!(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;NCGC00385740-01	530.142426	-0.6264599999999994	both	nihnp	pluskal_nih_06P_G10_id
WICAPTTWPBEVPW-UHFFFAOYSA-N	WICAPTTWPBEVPW	CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O	CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O	NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid	NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid;NCGC00380823-01	403.308644	6.080990000000005	both	nihnp	pluskal_nih_06P_G11_id
XEQDVQKKHOQZEP-WAYWQWQTSA-N	XEQDVQKKHOQZEP	CC=C(C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2	C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2	Ustin	Ustin;NORNIDULIN;Nornidulin [MI];U3A9D130C9;33403-37-1;UNII-U3A9D130C9;1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one;11H-Dibenzo(b,E)(1,4)dioxepin-11-one, 2,4,7-trichloro-3,8-dihydroxy-1,9-dimethyl-6-(1-methyl-1-propen-1-yl)-;2,4,7-Trichloro-3,8-dihydroxy-1,9-dimethyl-6-(1-methyl-1-propenyl)-11H-dibenzo(b,E)(1,4)dioxepin-11-one;SCHEMBL16435159;DTXSID901017594;Q27290636;2,4,7-trichloro-3,8-dihydroxy-1,9-dimethyl-6-(1-methyl-1-propen-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-one;NCGC00380824-01!1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one;NCGC00380824-01	427.998507	3.892050000000002	negative	nihnp	pluskal_nih_06P_G11_id
ZPPIKBUIYSSQEH-UITAMQMPSA-N	ZPPIKBUIYSSQEH	CC=C(C)c1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1	C/C=C(/C)c1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1	32164-10-6	32164-10-6;NCGC00380825-01!1-[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one;NCGC00380825-01	326.115424	1.93185	negative	nihnp	pluskal_nih_06P_G11_id
ISMTYWQWKQRTNM-UHFFFAOYSA-N	ISMTYWQWKQRTNM	COc1cc(CCC(CCCCc2cc(O)c(O)cc2)OC(C)=O)cc(O)c1O	COc1cc(CCC(CCCCc2cc(O)c(O)cc2)OC(C)=O)cc(O)c1O	NCGC00380826-01![1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate	NCGC00380826-01![1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate;NCGC00380826-01	404.183503	1.3734299999999997	positive	nihnp	pluskal_nih_06P_G11_id
DFNFONZYWQXTIJ-YVMONPNESA-N	DFNFONZYWQXTIJ	CC=C(C)c1c(C(=O)O)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1	C/C=C(/C)c1c(C(=O)O)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1	NCGC00380827-01!1-[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid	NCGC00380827-01!1-[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid;NCGC00380827-01	370.105253	1.5753399999999995	negative	nihnp	pluskal_nih_06P_G11_id
FCMYLROGVKJIDN-ALCCZGGFSA-N	FCMYLROGVKJIDN	CC=C(C)c1c(Cl)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)c(Cl)c(O)c1	C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)c(Cl)c(O)c1	Ustin II	Ustin II;SCHEMBL17988247;NCGC00380829-01!1-[(Z)-but-2-en-2-yl]-2,8-dichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one;NCGC00380829-01	394.037479	3.238650000000004	negative	nihnp	pluskal_nih_06P_G11_id
DYTVYDVNJBXBMW-UHFFFAOYSA-N	DYTVYDVNJBXBMW	COC(=O)C(NC(=O)C(O)C(C)C)C(C)C	COC(=O)C(NC(=O)C(O)C(C)C)C(C)C	CHEBI:182807	CHEBI:182807;Methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate;NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate;NCGC00380830-01	231.147058	0.3170999999999997	positive	nihnp	pluskal_nih_06P_G11_id
UPEZCKBFRMILAV-DBDKQAFGSA-N	UPEZCKBFRMILAV	CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C	AKOS015960725	AKOS015960725;AC-12131;A918550;NCGC00385702-01!(2S,3R,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;NCGC00385702-01	464.313789	2.7391000000000005	both	nihnp	pluskal_nih_06P_G11_id
JLJAVUZBHSLLJL-HCIHMXRSSA-N	JLJAVUZBHSLLJL	COc1c(OC)cc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)cc1	COc1c(OC)cc([C@@H]2O[C@@H](c3cc(OC)c(OC)cc3)[C@@H](C)[C@@H]2C)cc1	Saucernetin	Saucernetin;CHEMBL57542;83377-13-3;CHEBI:9041;MEGxp0_001035;ACon1_000722;Furan, 2,5-bis(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-, (2R,3S,4S,5R)-;AC1L9DVH;(+)-Saucernetin;SureCN10903556;2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan;SCHEMBL10903556;DTXSID401003372;(2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane;BDBM50021514;NCGC00169422-01;BRD-K12466543-001-01-6;Q27108244;(2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran;NCGC00169422-02!(2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane;NCGC00169422-02	372.193674	2.8467400000000005	positive	nihnp	pluskal_nih_06P_G12_id
IJRBORPEVKCEQD-WJUVRXFPSA-N	IJRBORPEVKCEQD	CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(C)O	C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)(C)O	(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one	(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;MEGxp0_001060;ACon1_001238;CHEBI:184000;NCGC00169545-01;J-013044;BRD-A16024771-001-01-4;NCGC00169545-02	494.324354	2.1	both	nihnp	pluskal_nih_06P_G12_id
RGTONEMDTVVDMY-UHFFFAOYSA-N	RGTONEMDTVVDMY	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O	Secologanoside 7-methyl ester	Secologanoside 7-methyl ester;59472-23-0;4-(carboxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid;ACon1_002006;CHEBI:182138;NCGC00179922-01;NCGC00179922-02	390.116212	-1.9791999999999987	negative	nihnp	pluskal_nih_06P_G12_id
GJRRBURMULHWIH-ZYUHXDNHSA-N	GJRRBURMULHWIH	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1	NCGC00380206-01!5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one	NCGC00380206-01!5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one;NCGC00380206-02	352.144137	3.2528000000000024	missing	nihnp	pluskal_nih_06P_G12_id
PBLWZMSRSJTRHJ-UVPIWOQCSA-N	PBLWZMSRSJTRHJ	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(CC2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C[C@@H]2CO[C@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1	NCGC00380880-01	NCGC00380880-01	684.262935	-4.359159999999986	both	nihnp	pluskal_nih_06P_G12_id
DTEMWHDWCYDLNU-UHFFFAOYSA-N	DTEMWHDWCYDLNU	CC1OC(=O)c2c(cc(O)cc2O)C1O	CC1OC(=O)c2c(cc(O)cc2O)C1O	3,4-Dihydro-3-methyl-4,6,8-trihydroxy-1H-2-benzopyran-1-one	3,4-Dihydro-3-methyl-4,6,8-trihydroxy-1H-2-benzopyran-1-one;NCGC00380881-01!4,6,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one;NCGC00380881-01	210.052823	-0.34414	negative	nihnp	pluskal_nih_06P_G12_id
BYNYZQQDQIQLSO-UHFFFAOYSA-N	BYNYZQQDQIQLSO	COc1c(O)cc(-c2coc3cc(O)c(OC)cc3c2=O)cc1	COc1c(O)cc(-c2coc3cc(O)c(OC)cc3c2=O)cc1	Odoratin	Odoratin;53948-00-8;7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one;CHEMBL469824;SCHEMBL1248967;BDBM50441625;LMPK12050113;3',7-dihydroxy-4',6-dimethoxyisoflavone;NCGC00385697-01!7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one;NCGC00385697-01	314.079038	1.13021	positive	nihnp	pluskal_nih_06P_G12_id
IKGXIBQEEMLURG-IEBISRBZSA-N	IKGXIBQEEMLURG	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	Quercetin 3-O-robinobioside	Quercetin 3-O-robinobioside;52525-35-6;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;Bioquercetin;Quercetin3-O-robinobioside;quercetin-3-O-robinobioside;CHEMBL3735346;AKOS032948808;NCGC00385703-01	610.153385	-3.907699999999999	both	nihnp	pluskal_nih_06P_G12_id
RSIWXFIBHXYNFM-NSHDSACASA-N	RSIWXFIBHXYNFM	COC1=CC(=O)OC(CCc2cc3c(cc2)OCO3)C1	COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1	Dihydromethysticin	Dihydromethysticin;19902-91-1;(+)-Dihydromethysticin;7,8-Dihydromethysticin;Methysticin, 7,8-dihydro-;Dihydromethysticin (VAN);NSC 112159;FZ66MQ73GS;2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)-;CHEBI:4573;2H-Pyran-2-one, 6-(2-(1,3-benzodioxol-5-yl)ethyl)-5,6-dihydro-4-methoxy-, (S)-;NSC-112159;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(3,4-(methylenedioxy)phenethyl)-, (S)-;Pseudomethysticin;(6S)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one;(S)-6-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one;UNII-FZ66MQ73GS;CCRIS 9368;(2S)-2-(2-(1,3-BENZODIOXOL-5-YL)ETHYL)-4-METHOXY-2,3-DIHYDROPYRAN-6-ONE;Methysticin,8-dihydro-;CHEMBL576066;MEGxp0_001718;SCHEMBL14524443;ACon0_000957;ACon1_001371;DTXSID601314143;HY-N0921;MFCD00221731;NSC112159;CCG-208398;CS-4245;NCGC00180578-01;AC-34189;AS-79324;(+)-Dihydromethysticin, analytical standard;FT-0700034;(+)-Dihydromethysticin(+)-Dihydromethysticin;C09926;SR-05000002272;J-018462;Q-100244;Q5276438;SR-05000002272-2;BRD-K87171303-001-01-2;2H-Pyran-2-one,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (S)-;2H-Pyran-2-one,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)phenethyl]-, (S)-;NCGC00180578-03	276.099774	1.21417	positive	nihnp	pluskal_nih_08P_A2_id
HDWMNUJZNUJIFF-MLNFOKRASA-N	HDWMNUJZNUJIFF	CC(=O)OC1C(O)C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c2=O)C1O	CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O	MEGxp0_001449	MEGxp0_001449;ACon1_000307;DTXSID001101916;201803-63-6;NCGC00180689-01;BRD-K44382939-001-01-9;alpha-Rhamnoisorobin 3-O-(3-O-acetyl-alpha-L-rhamnopyranoside);3-[(3-O-Acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]-7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;NCGC00180689-02![(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate;NCGC00180689-02	620.17412	-1.903589999999998	both	nihnp	pluskal_nih_08P_A2_id
XLTFNNCXVBYBSX-UHFFFAOYSA-N	XLTFNNCXVBYBSX	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O	COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O	Wogonin	Wogonin;632-85-9;5,7-Dihydroxy-8-methoxyflavone;Vogonin;4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-;Norwogonin 8-methyl ether;5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one;5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one;FLAVONE, 5,7-DIHYDROXY-8-METHOXY-;POK93PO28W;CHEMBL16171;CHEBI:10043;5,7-Dihydroxy-8-methoxy-2-phenyl-chromen-4-one;UNII-POK93PO28W;BRN 0287152;wagonin;Wogonin hydrate;Wogonin,(S);5,7-dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one;ST077088;WOGONIN [INCI];Wogonin, S. baicalensis;MLS002473006;SCHEMBL139083;DTXSID70212557;HMS2270G08;AMY25744;HY-N0400;BDBM50140257;HB4126;LMPK12111330;MFCD00017736;NSC717845;s4743;AKOS015917860;CCG-208499;CS-3959;NSC-717845;NCGC00247464-01;AC-20338;AC-32550;AS-70103;NCI60_040649;SMR001397111;DB-054448;FT-0603499;W0010;Q409606;SR-05000002216;Q-100730;SR-05000002216-2;5,7-Dihydroxy-8-methoxy-2-phenyl-chromen-4-one(Wogonin);NCGC00247464-02	284.068473	1.58402	both	nihnp	pluskal_nih_08P_A2_id
SMOHLDSEWHACKE-UHFFFAOYSA-N	SMOHLDSEWHACKE	C=CCC1=CC(OC)(C(C)Cc2cc3c(cc2)OCO3)C(OC)=CC1=O	C=CCC1=CC(OC)(C(C)Cc2cc3c(cc2)OCO3)C(OC)=CC1=O	Isodihydrofutoquinol B	Isodihydrofutoquinol B;62499-71-2;Isodihydrofutoquinol A;4-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one;62560-95-6;DTXSID30660095;AKOS032949063;4-[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one;NCGC00347710-02	356.162374	2.615070000000001	positive	nihnp	pluskal_nih_08P_A2_id
AOUZZRQCLQLQIF-UHFFFAOYSA-N	AOUZZRQCLQLQIF	CC(C)=CCc1c2oc(=O)ccc2cc2c1OC(C(C)(C)O)C2	CC(C)=CCc1c2oc(=O)ccc2cc2c1OC(C(C)(C)O)C2	2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-7-one	2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-7-one;NCGC00347815-02	314.151809	3.2757400000000017	positive	nihnp	pluskal_nih_08P_A2_id
FIAAVMJLAGNUKW-UHFFFAOYSA-N	FIAAVMJLAGNUKW	O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12	Vicenin 2	"Vicenin 2;Vicenin;5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;6,8-di-c-glucosylapigenin;6,8-di-C-glucosyl-4',5,7-trihydroxyflavone;Apigenin 6,8-di-C-glucoside;MEGxp0_000001;6,8-di-c-glucopyranosylapigenin;SCHEMBL22678703;Apigenin 6,8-di-glucopyranoside;HMS3343G12;BCP10896;FT-0775557;FT-0778284;NP-000002(10);""Vicenin 2;Vicenin2;Vicenin II;Apigenin-6,8-di-C-glycoside"";4H-1-Benzopyran-4-one, 6,8-di-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-;6,8-Di-b-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI;NCGC00385604-02"	594.15847	-3.7986	both	nihnp	pluskal_nih_08P_A2_id
IKIIZLYTISPENI-ZFORQUDYSA-N	IKIIZLYTISPENI	O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Baicalin	Baicalin;21967-41-9;Baicalein 7-O-glucuronide;7-D-Glucuronic acid-5,6-dihydroxyflavone;MFCD00134418;CHEBI:2981;CHEMBL485818;31564-28-0;5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid;Baicalein 7-O-.beta.-D-glucuronide;347Q89U4M5;(2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid;5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide;(2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl |A-D-Glucopyranosiduronic Acid;Baicalein 7-glucuronide;(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid;baikalin;Baicaloside;Baicalin,(S);(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid;0XE;Baicalin, 95%;BAICALIN [INCI];BAICALIN [VANDF];Baicalein-7-D-glucuronide;BAICALIN [WHO-DD];SCHEMBL285082;Baicalein 7-beta-D-glucuronide;Baicalein 7-O-b-D-glucuronide;UNII-347Q89U4M5;TJN-151;DTXSID701346569;Baicalin, >=99.0% (HPLC);HY-N0197;BDBM50242173;AKOS007930529;AKOS015955933;Baicalin 1000 microg/mL in Methanol;AC-7990;AM84780;CCG-214128;CS-5302;beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl;Baicalein 7-beta-D-glucopyranosiduronate;NCGC00386028-03;(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4, 5-trihydroxy-oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-(5,6-DIHYDROXY-4-OXO-2-PHENYL-CHROMEN-7-YL)OXY-3,4,5-TRIHYDROXY-OXANE-2-CARBOXYLIC ACID;(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;AS-13226;BAICALEIN 7-O-GLUCURONIDE [USP-RS];A815791;J-013512;Q-100275;Q2879368;BRD-K49962337-001-01-1;Baicalin, European Pharmacopoeia (EP) Reference Standard;5,6,7-Trihydroxyflavone-7-O-.beta.-D-glucopyranosideuronic acid;5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl ss-D-glucopyranosiduronic acid;(2S,3S,4S,5R,6R)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylicacid;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,6-DIHYDROXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL;NCGC00386028-01	446.084911	-1.1535799999999998	both	nihnp	pluskal_nih_08P_A2_id
YPWHZCPMOQGCDQ-WNZLTNKYSA-N	YPWHZCPMOQGCDQ	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	CHEBI:182202	CHEBI:182202;3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00386047-01!3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00386047-01	448.100561	-2.0026900000000003	negative	nihnp	pluskal_nih_08P_A2_id
AKNNEGZIBPJZJG-UHFFFAOYSA-N	AKNNEGZIBPJZJG	COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O	COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O	Gnoscopine	Gnoscopine;10421-76-8;dl-Narcotine;6,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3h-isobenzofuran-1-one;alpha-Gnoscopine;6035-40-1;(S,R)-Noscapine;6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;6,7-dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one;6,7-dimethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one;Narcotine alkaloid;(-)-.alpha.-Norcotine;a-Gnoscopine;1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]-;(.+-.)-Narcotine;(+/-) a-Narcotine;(+/-)-alpha-Narcotine;(.+-.)-alpha-narcotine;MLS000104989;CHEMBL402487;SCHEMBL2494164;ACon1_001760;DTXSID20859254;CHEBI:110185;HMS2268L14;[S-(R*,S*)]-6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-Isobenzofuranone;1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3S)-;6,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one, (S-(R*,S*))- #;Phthalide, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-;AKOS000264931;NCGC00015757-04;NCGC00015757-05;NCGC00015757-07;NCGC00015757-09;6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-isobenzofuran-1-one;SMR000054918;DB-041903;CS-0206804;AB00642499_13;Q415619;SR-01000003078;SR-01000003078-2;BRD-A77907596-001-01-9;1-Alpha-2-methyl-8-methoxy-6,7-methylenedioxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline;3-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro-1,3-dioxolo[4,5-g]isoquinoline-5-yl)-6,7-dimethoxyisobenzofuran-1(3H)-one;6,7-dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-isobenzofuranone;6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-isobenzofuranone;NCGC00015757-10	413.147452	0.3509100000000007	positive	nihnp	pluskal_nih_08P_A3_id
MGJLSBDCWOSMHL-MIUGBVLSSA-N	MGJLSBDCWOSMHL	COc1ccc(-c2coc3c(ccc(OC4OC(CO)C(O)C(O)C4O)c3)c2=O)cc1	COc1ccc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1	Ononin	Ononin;Formononetin glucoside;486-62-4;Formononetin 7-O-glucoside;Ononoside;4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside;formononetin-7-O-glucoside;Formononetin-7-O-beta-D-glucopyranoside;CHEBI:7775;Z0Z637970U;3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside;MFCD03225479;Formononetin 7-O-beta-D-glucopyranoside;3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one;UNII-Z0Z637970U;ONONIN [USP-RS];ONONIN [MI];Fomononetin-7-O-glucoside;MLS002473151;SCHEMBL240476;CHEMBL465980;MEGxp0_000395;7Beta-(Glucosyloxy)Formonometin;formononetin 7-O-beta-glucoside;ACon1_000463;DTXSID70964089;HMS2225H24;Ononin, >=99.0% (TLC);HY-N0270;BDBM50409313;s9113;Formononetin 7-O-b-D-glucopyranoside;AKOS037514760;CCG-269009;CS-3719;NCGC00169054-01;AS-72370;SMR001397243;FORMONONETIN 7-O-.BETA.-D-GLUCOSIDE;ONONIN (CONSTITUENT OF ASTRAGALUS) [DSC];FORMONONETIN 7-O-.BETA.-D-GLUCOPYRANOSIDE;Q7094502;BRD-K86699891-001-01-1;Ononin, United States Pharmacopeia (USP) Reference Standard;7-(.BETA.-GLUCOSYLOXY)-3-(4-METHOXYPHENYL)ISOFLAVONE;7-HYDROXY-4'-METHOXYISOFLAVONE-7-O-.BETA.-D-GLUCOSIDE;3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl .beta.-D-glucopyranoside;4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-;3-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;NCGC00169054-02	430.126382	-0.1860700000000006	both	nihnp	pluskal_nih_08P_A3_id
HRLFUIXSXUASEX-UHFFFAOYSA-N	HRLFUIXSXUASEX	COc1c(OC)c(OC)cc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)c1	COc1c(OC)c(OC)cc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)c1	Epiyangambin	Epiyangambin;MLS000877028;SMR000440663;3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan;1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan;80780-43-4;cid_99091;MEGxp0_000712;MEGxp0_001362;CHEMBL1412125;SCHEMBL17385625;ACon1_000778;BDBM69394;DTXSID40868888;CHEBI:182352;(+)-O,O-Dimethyl lirioresinol-B;HMS2268L24;NSC83441;NSC-83441;NSC172767;NSC-172767;NCGC00169368-01;BRD-A34855957-001-01-5;3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran;1,4-Bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H,4H-furo[3,4-c]furan;1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-, (1S,3aR,4S,6aR)-;1H,3H-Furo[3,4-c]furan, 3a.alpha.,4,6,6a.alpha.-tetrahydro-1.alpha.,4.alpha.-bis(3,4,5-trimethoxyphenyl)-;1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)-;1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)-(+)-;1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-;NCGC00169368-03	446.194068	0.929520000000001	missing	nihnp	pluskal_nih_08P_A3_id
AWMHMGFGCLBSAY-UHFFFAOYSA-N	AWMHMGFGCLBSAY	C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)OC(C)=O)C3	C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)OC(C)=O)C3	Rutamarin	Rutamarin;14882-94-1;(+/-)-Rutamarin;Chalepin acetate;Rutamarin, (+/-)-;2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate;2UKD4797WG;7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-;1092383-76-0;7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methylethyl)-, acetate;2-(1-(Acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one;2-(6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl)propan-2-yl acetate;7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-;CCRIS 4345;NSC 263654;BRN 1400300;NSC-263654;UNII-2UKD4797WG;2-(1-(Acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one;5-19-06-00053 (Beilstein Handbook Reference);SCHEMBL3414299;CHEMBL1917738;DTXSID501030750;NSC263654;2-(1-Acetyloxy-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one;Q27255620;2-[6-(2-METHYLBUT-3-EN-2-YL)-7-OXO-2H,3H,7H-FURO[3,2-G]CHROMEN-2-YL]PROPAN-2-YL ACETATE;NCGC00347601-02	356.162374	3.801440000000003	positive	nihnp	pluskal_nih_08P_A3_id
HKXQUNNSKMWIKJ-UHFFFAOYSA-N	HKXQUNNSKMWIKJ	CC1(C)Oc2c(c3c(cc2)ccc(=O)o3)C(O)C1O	CC1(C)Oc2c(c3c(cc2)ccc(=O)o3)C(O)C1O	Khellactone	Khellactone;518-76-3;cis-Khellactone;UR04OK5S60;trans-Khellactone;9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one;UNII-UR04OK5S60;Visnagan;NSC77209;(+/-)-cis-Khellactone;NCIOpen2_003994;CHEMBL129702;CHEBI:168011;NSC-77209;NCI60_041702;6-Chromanacrylic acid,4,5-trihydroxy-2,2-dimethyl-, .delta.-lactone;9,10-dihydroxy-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one;9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-]chromen-2-one;NCGC00384976-01!9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one;NCGC00384976-01	262.084124	1.3126499999999997	positive	nihnp	pluskal_nih_08P_A3_id
DKGUEFRDUTUORF-UHFFFAOYSA-N	DKGUEFRDUTUORF	COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1	COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1	NCGC00386013-01!5,7,9-trimethoxy-2-methylbenzo[h]chromen-4-one	NCGC00386013-01!5,7,9-trimethoxy-2-methylbenzo[h]chromen-4-one;NCGC00386013-01	300.099774	1.88153	positive	nihnp	pluskal_nih_08P_A3_id
LIANLIDDEFJTSX-XZWSAFPPSA-N	LIANLIDDEFJTSX	O=C(OCC1OC(Oc2ccc(O)cc2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1ccc(O)cc1	O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	hyemaloside B	hyemaloside B;CHEMBL498793;[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxyphenoxy)oxan-3-yl] 3,4,5-trihydroxybenzoate;NCGC00386014-01![(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxyphenoxy)oxan-3-yl] 3,4,5-trihydroxybenzoate;NCGC00386014-01	544.121691	-1.7611799999999995	negative	nihnp	pluskal_nih_08P_A3_id
NXDNDRJNQJPXGJ-VNXFZGFBSA-N	NXDNDRJNQJPXGJ	COc1ccc(-c2cc(=O)c3c(o2)c(O)c(OC2OC(CO)C(O)C(O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)cc3O)cc1	COc1ccc(-c2cc(=O)c3c(o2)c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]2O)cc3O)cc1	7-[2-O-(6-O-Acetyl-beta-D-allopyranosyl)-beta-D-glucopyranosyloxy]-5,8-dihydroxy-4'-methoxyflavone	7-[2-O-(6-O-Acetyl-beta-D-allopyranosyl)-beta-D-glucopyranosyloxy]-5,8-dihydroxy-4'-methoxyflavone;MEGxp0_001975;ACon1_000527;80680-48-4;NCGC00168994-01;[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,8-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate;NCGC00168994-02![(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,8-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate;NCGC00168994-02	666.1796	-3.304689999999997	both	nihnp	pluskal_nih_08P_A4_id
YPHMISFOHDHNIV-UHFFFAOYSA-N	YPHMISFOHDHNIV	CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	Isocycloheximide	"Isocycloheximide;4-[2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]piperidine-2,6-dione;Acti-Dione;6746-42-5;17280-60-3;4-[2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]-2,6-piperidinedione;D-Isocycloheximide;Cyclohemimide;Cyclohexamide;Aktidion;Actidione TGF;Caswell No. 504C;4-(2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)piperidine-2,6-dione;EPA Pesticide Chemical Code 374700;""Actidione;Naramycin A;CHX"";Glutarimide, 3-[2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]-;(Cycloheximide CHX);(+)-3-(2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide;Glutarimide, 3-(2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)-, (+)-;3-(2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide;3-[2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]glutarimide;CHEMBL225699;MEGxm0_000238;SCHEMBL1714687;ACon0_000589;ACon1_002312;CHEBI:91792;HMS3267I17;""Naramycin A; NSC 185;Actidione"";2,6-Piperidinedione, 4-[2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]-, [1S-[1.alpha.(S*),3.alpha.,5.beta.]]-;ALBB-023622;BCP28121;STL570292;AKOS015900576;NCGC00169964-01;NCGC00169964-02;NCGC00169964-03;NCGC00169964-04;DB-054964;BRD-A62184259-001-01-0;BRD-A62184259-001-02-8;Q27163592;3-[2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl] glutarimide;2,6-piperidinedione, 4-[2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]-;3-[(2R)-2-[(1S,3S,5S)-3,5-Dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]glutarimide;2,6-Piperidinedione, 4-((2R)-2-((1R,3R,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)-;4-((2R)-2-((1S,3S,5S)-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)-2,6-piperidinedione;NCGC00169964-06"	281.162708	1.0415	missing	nihnp	pluskal_nih_08P_A4_id
IQBMWEYFKNVACH-UHFFFAOYSA-N	IQBMWEYFKNVACH	O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12	MLS000876803	MLS000876803;MEGxp0_001065;CHEMBL1413586;ACon1_001930;HMS2268N06;SMR000440562;BRD-A90233397-001-01-4;3-[(O-beta-D-Glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one;NCGC00179992-02!3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;NCGC00179992-02	788.201123	-7.111099999999984	both	nihnp	pluskal_nih_08P_A4_id
RNVUDWOQYYWXBJ-IEGSVRCHSA-N	RNVUDWOQYYWXBJ	O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	Juglalin	Juglalin;99882-10-7;Kaempferol 3-O-arabinoside;CHEMBL518420;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one;5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Kaempferol 3-arabinoside;MEGxp0_000273;SCHEMBL1279116;kaempferol-3-o-arabinopyranoside;ACon1_000232;CHEBI:136619;DTXSID701346052;HY-N3433;BDBM50478870;AKOS032948495;MS-27303;CS-0024221;W-204196;BRD-K67198205-001-01-8;Kaempferol 3-O-alpha-L-arabinopyranoside, >=95% (HPLC);5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one;NCGC00180756-02	418.089997	-1.3635900000000003	both	nihnp	pluskal_nih_08P_A4_id
LOVVVDDAKZKPHZ-QZINNKQGSA-N	LOVVVDDAKZKPHZ	CC1OC2OC3C(C)OC(c4c(O)c5c(cc4)C(=O)c4c(ccc(CC(C)(O)CC(=O)O)c4O)C5=O)CC3OC2CC1=O	C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4c(O)c5c(cc4)C(=O)c4c(ccc(C[C@@](C)(O)CC(=O)O)c4O)C5=O)C[C@H]3O[C@H]2CC1=O	NCGC00384755-01!(3R)-4-[6-[(2S,4aS,5aR,9R,9aR,10aR)-2,9-dimethyl-3-oxo-4,4a,5a,6,7,9,9a,10a-octahydrodipyrano[4,2-a:4',3'-e][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid	NCGC00384755-01!(3R)-4-[6-[(2S,4aS,5aR,9R,9aR,10aR)-2,9-dimethyl-3-oxo-4,4a,5a,6,7,9,9a,10a-octahydrodipyrano[4,2-a:4',3'-e][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid;NCGC00384755-01	596.189376	1.0948199999999992	negative	nihnp	pluskal_nih_08P_A4_id
ZPLVEUIOSKJIDT-UHFFFAOYSA-N	ZPLVEUIOSKJIDT	C=CC(C)(C)c1c2occc2c(OC)c2c1oc(=O)cc2	C=CC(C)(C)c1c2occc2c(OC)c2c1oc(=O)cc2	FUROPINNARIN	FUROPINNARIN;23531-95-5;4-methoxy-9-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one;DTXSID20946294;CHEBI:192633;4-methoxy-9-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g]chromen-7-one;4-methoxy-9-(2-methylbut-3-en-2-yl)uro[3,2-g]chromen-7-one;4-Methoxy-9-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g][1]benzopyran-7-one;NCGC00384915-01	284.104859	3.5373300000000025	positive	nihnp	pluskal_nih_08P_A4_id
UHWIZIJICYWABA-UHFFFAOYSA-N	UHWIZIJICYWABA	CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)C=C(C)C	CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)C=C(C)C	[8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate	[8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate;Oprea1_354931;CHEMBL339068;Pyranocoumarin i-ButenCOO deriv.;STK325937;AKOS000730719;AKOS022062465;3',4'-Di-O-senecioyl-cis-khellactone;145920-86-1;8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl bis(3-methylbut-2-enoate);9,10-Bis(3-methyl-2-butenoyloxy)-9,10-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one;NCGC00385098-01	426.167853	4.346850000000003	positive	nihnp	pluskal_nih_08P_A4_id
VNADFOGBKXRWGC-RIYZIHGNSA-N	VNADFOGBKXRWGC	CC(C)=CC(O)CC(C)=CCOc1cc2c(cc1)ccc(=O)o2	CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2	ANISOCOUMARIN H	ANISOCOUMARIN H;123237-86-5;5'-hydroxyauraptene;MLS000863598;CHEMBL408980;MEGxp0_000088;ACon1_000064;DTXSID601347902;HMS2270P13;BDBM50375220;NCGC00168829-01;SMR000440765;E87164;BRD-A19484421-001-01-1;7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;NCGC00168829-02	314.151809	3.844360000000004	positive	nihnp	pluskal_nih_08P_A5_id
KGGUASRIGLRPAX-UHFFFAOYSA-N	KGGUASRIGLRPAX	COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O	COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O	Meranzin hydrate	Meranzin hydrate;8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one;5673-37-0;2H-1-Benzopyran-2-one, 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-;HMS2269D15;8-(2,3-Dihydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one;SCHEMBL50013;MLS000877031;CHEMBL433093;MEGxp0_000217;ACon1_000705;DTXSID60408023;CHEBI:181662;AKOS032948394;SMR000440691;XM163793;A878078;7-methoxy-8-(2',3'-dihydroxy-isopentyl)-coumarin;8-(2,3-Dihydroxy-3-methylbutyl)-7-methoxycoumarin;BRD-A09581883-001-01-7;7-methoxy-8-(2',3'-dihydroxy-3'-methylbutyl)coumarin;Coumarin, 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-;NCGC00169439-02	278.115424	1.4302499999999998	positive	nihnp	pluskal_nih_08P_A5_id
AIFXMSDWXBFQTF-SNXGECCISA-N	AIFXMSDWXBFQTF	CC=CC=CC1C=CC2CC(C)CCC2C1(C)C(O)=C1C(=O)NC(C(C)O)C1=O	C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)/C(O)=C1/C(=O)NC(C(C)O)C1=O	Altersetin	Altersetin;MEGxm0_000338;ACon1_000681;(3Z)-3-[[1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione;NCGC00347691-02	399.240959	3.6238000000000015	negative	nihnp	pluskal_nih_08P_A5_id
PHEWILLIAJUBQE-UHFFFAOYSA-N	PHEWILLIAJUBQE	COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3cc(O)c(O)cc3)oc2c1	COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3cc(O)c(O)cc3)oc2c1	Rhamnetin 3-galactoside	Rhamnetin 3-galactoside;62858-07-5;NCGC00384521-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00384521-01	478.111126	-2.4564999999999984	both	nihnp	pluskal_nih_08P_A5_id
FTPHYXGWMIZVMP-UGZAWPFQSA-N	FTPHYXGWMIZVMP	C=C1C(=O)OC2C=C(C)CC3C=C(CC(OC(=O)C(C)=CC)C12)C(=O)O3	C=C1C(=O)O[C@@H]2/C=C(\C)CC3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3	[(3S,4R,8R,9E)-10-Methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate	[(3S,4R,8R,9E)-10-Methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate;185213-52-9;ACon0_000030;NCGC00384522-01!;NCGC00384522-01	358.141638	2.554100000000001	negative	nihnp	pluskal_nih_08P_A5_id
XIEXZMWPZITEKI-UHFFFAOYSA-N	XIEXZMWPZITEKI	C=C(C)C1Cc2c(ccc3c2OC2C(O)Oc4cc(OC)c(OC)cc4C2(O)C3=O)O1	C=C(C)C1Cc2c(ccc3c2OC2C(O)Oc4cc(OC)c(OC)cc4C2(O)C3=O)O1	NCGC00384688-01!	NCGC00384688-01!;NCGC00384688-01	426.131468	-0.3504799999999996	positive	nihnp	pluskal_nih_08P_A5_id
FYAAUIASLJEECB-ZZXKWVIFSA-N	FYAAUIASLJEECB	COc1ccc(C=Cc2c(C)c(O)cc(O)c2)cc1	COc1ccc(/C=C/c2c(C)c(O)cc(O)c2)cc1	NCGC00384757-01!5-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylbenzene-1,3-diol	NCGC00384757-01!5-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylbenzene-1,3-diol;NCGC00384757-01	256.109944	2.03386	missing	nihnp	pluskal_nih_08P_A5_id
NONWRJXAJGEWOR-GMTLTCSKSA-N	NONWRJXAJGEWOR	COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1OC1OC(CO)C(O)C(O)C1O	COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[4-[3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[4-[3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00384839-01	904.321238	-6.9060799999999976	both	nihnp	pluskal_nih_08P_A5_id
RSDDHGSKLOSQFK-RVDMUPIBSA-N	RSDDHGSKLOSQFK	CC(C)=CCCC(C)=CCOc1cc2c(cc1)ccc(=O)o2	CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2	Auraptene	Auraptene;Aurapten;495-02-3;7-Geranyloxycoumarin;F79I1ZEL2E;7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;(E)-7-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-2H-chromen-2-one;2H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-;7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-chromen-2-one;7-(geranyloxy)coumarin;SR-01000758940;UNII-F79I1ZEL2E;Feronialactone;7-([(2E)-3,7-Dimethyl-2,6-octadienyl]oxy)-2H-chromen-2-one;7-{[(2E)-3,7-dimethyl-2,6-octadienyl]oxy}-2H-chromen-2-one;CCRIS 8835;2H-1-Benzopyran-2-one, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-;2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-;2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL)OXY)-;7-O-geranylumbelliferone;UPCMLD-DP061;7-(3,7-dimethylocta-2,6-dienoxy)-1-benzopyran-2-one;Coumarin, 7-(geranyloxy)-;MLS001049098;SPECTRUM1505176;CHEMBL307341;MEGxp0_000091;SCHEMBL2535029;SCHEMBL2535034;Auraptene, >=98% (HPLC);UPCMLD-DP061:001;ACon1_000071;CHEBI:93486;DTXSID80897576;CHEBI:134355;HMS2270C13;HMS3886N14;NP344;AMY36802;BCP23751;HY-N2388;BDBM50361373;MFCD00075948;NSC711511;s9052;STL457597;AKOS015969736;CCG-208550;NSC-711511;NCGC00096070-01;NCGC00096070-03;NCGC00096070-04;NCGC00096070-05;NCGC00096070-11;NCGC00168822-01;29527-66-0;AC-34106;LS-14721;SMR000386931;CS-0022591;A871794;Q3629783;SR-01000758940-3;SR-01000758940-4;7-(3,7-Dimethyl-octa-2,6-dienyloxy)-chromen-2-one;7-[(3,7-Dimethyl-2,6-octadienyl)oxy]-(E)-Coumarin;BRD-K85013741-001-05-9;Coumarin, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-;(E)-7-(3,7-dimethylocta-2,6-dienyloxy)-2H-chromen-2-one;7-([(2E)-3,7-Dimethyl-2,6-octadienyl]oxy)-2H-chromen-2-one #;7-(3,7-Dimethyl-2,6-octadienyl)oxy-2H-1-benzopyran-2-one, 9CI;7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-1-benzopyran-2-one;NCGC00096070-07	298.156895	4.873560000000005	positive	nihnp	pluskal_nih_08P_A6_id
PQQRNPDHSJDAGV-OVYNBQGTSA-N	PQQRNPDHSJDAGV	COc1cc(C2c3c(OC)c(O)c(OC)cc3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O	COc1cc(C2c3c(OC)c(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	MEGxp0_000300	MEGxp0_000300;ACon1_000573;NCGC00168949-01;BRD-A45290242-001-01-7;NCGC00168949-02!(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00168949-02	582.231241	-3.077189999999994	positive	nihnp	pluskal_nih_08P_A6_id
GIWDXQUHEWOAQO-DODNOZFWSA-N	GIWDXQUHEWOAQO	COc1cc2c(cc1-c1coc3c(ccc(OC4OC(CO)C(O)C(O)C4O)c3)c1=O)OCO2	COc1cc2c(cc1-c1coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c1=O)OCO2	MEGxp0_000838	MEGxp0_000838;ACon1_000820;NCGC00169327-01;6'-Methoxypseudobaptigenin 7-O-glucoside;BRD-K57348128-001-01-5;3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;NCGC00169327-02	474.116212	-1.3821899999999991	both	nihnp	pluskal_nih_08P_A6_id
IBLPTYJTKWQCDX-UHFFFAOYSA-N	IBLPTYJTKWQCDX	CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde	2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde;CHEBI:182046;DTXSID601099606;5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde;B0005-166142;144372-45-2;NCGC00347366-02!2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde;rel-5-[1-[(1aR,4R,4aR,7R,7aR,7bS)-Decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde;NCGC00347366-03	472.282489	3.856240000000003	negative	nihnp	pluskal_nih_08P_A6_id
VUGZODBTVLLVFQ-UKWZQOBBSA-N	VUGZODBTVLLVFQ	COc1c(-c2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O	COc1c(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O	115473-28-4	115473-28-4;5,7-Dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methoxychromen-4-one;NCGC00384759-01!5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methoxychromen-4-one;NCGC00384759-01	478.111126	-2.456499999999997	both	nihnp	pluskal_nih_08P_A6_id
NFUHNVZGHNEYRG-UHFFFAOYSA-N	NFUHNVZGHNEYRG	COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1	COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1	NCGC00384841-01!2-[3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	NCGC00384841-01!2-[3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00384841-01	540.220677	-2.3272599999999954	both	nihnp	pluskal_nih_08P_A6_id
OUBDJJFZUQGQLU-ZHFYLPRNSA-N	OUBDJJFZUQGQLU	Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1	Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	cypellocarpin C	cypellocarpin C;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate;294856-66-9;Camaldulenside;cypellocarpa C;CHEMBL247486;NCGC00385100-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate;NCGC00385100-01	520.194462	0.5259599999999998	both	nihnp	pluskal_nih_08P_A6_id
NXVJTGLCCSFGAT-UHFFFAOYSA-N	NXVJTGLCCSFGAT	COc1cc(C2c3cc4c(cc3C(OC3OC(CO)C(O)C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OC	COc1cc(C2c3cc4c(cc3C(OC3OC(CO)C(O)C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OC	Podophyllotoxin, glucoside	Podophyllotoxin, glucoside;Podophyllotoxin glucoside;16481-54-2;podophyllotoxin-4-o-glucoside;Podophyllotoxin, .beta.-D-glucopyranoside;Picropodopyllotoxin glycoside;DTXSID80936999;CHEBI:181284;Podophyllotoxin-.beta.-D-glucoside;Podophyllotoxin, .beta.-D-glucoside;NSC163024;NSC401593;ZINC05022629;NSC-163024;FT-0697790;Podophyllotoxin, 3-.beta.-D-glucopyranoside;5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzouro[6,5-][1,3]benzodioxol-8-one;8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl hexopyranoside;Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(.beta.-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]-;NCGC00385164-01!5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;NCGC00385164-01	576.184291	-2.242779999999996	both	nihnp	pluskal_nih_08P_A6_id
MEYZYGMYMLNUHJ-WYMLVPIESA-N	MEYZYGMYMLNUHJ	CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCCCCCCCCCC(C)C)OC(CO)C(O)C1O	CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O	66054-36-2	66054-36-2;MEGxm0_000437;ACon1_001824;NCGC00180102-01;BRD-A80931073-001-01-6;(E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradec-2-enamide;NCGC00180102-02	830.416082	-0.6785199999999907	both	nihnp	pluskal_nih_08P_A7_id
GASRJYBPBZZTBO-IIDMSEBBSA-N	GASRJYBPBZZTBO	O=C(O)C1=CC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1	O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1	3,5-Di-O-galloylshikimic acid	3,5-Di-O-galloylshikimic acid;95753-52-9;(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid;CHEMBL84333;SCHEMBL15773515;DTXSID60241957;GN-11;BDBM50469580;3,5-Di-O-galloylshikimic acid, >=95% (LC/MS-ELSD);(3R,4R,5R)-3,5-Bis(3,4,5-trihydroxyphenylcarbonyloxy)-4-hydroxycyclohex-1-enecarboxylic acid;Benzoic acid, 3,4,5-trihydroxy-, (1R,2S,3R)-5-carboxy-2-hydroxy-4-cyclohexene-1,3-diyl ester;NCGC00347854-02!(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid;NCGC00347854-02	478.074741	-2.43708	both	nihnp	pluskal_nih_08P_A7_id
ASKKBGQVSVTIAW-HVQFUZGHSA-N	ASKKBGQVSVTIAW	COc1c(-c2cc(OC3OCC(O)C(O)C3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O	COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O	SCHEMBL16352044	SCHEMBL16352044;5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one;NCGC00384524-01	448.100561	-1.8173999999999984	both	nihnp	pluskal_nih_08P_A7_id
GGRMGMVFFCJIEH-RHKSLXRLSA-N	GGRMGMVFFCJIEH	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)OC2C=COC=C3C2N2C(=O)C4SSSSC2(C(=O)N4C)C3O)cc1	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)O[C@H]2C=COC=C3[C@@H](O)C45SSSS[C@@H](C(=O)N4[C@@H]32)N(C)C5=O)cc1	NCGC00384690-01!	NCGC00384690-01!;NCGC00384690-01	662.015729	1.75724	both	nihnp	pluskal_nih_08P_A7_id
FKMASXTUONWHBB-UHFFFAOYSA-N	FKMASXTUONWHBB	CC(O)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(O)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate	[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate;CHEBI:181286;NCGC00384835-01	494.178812	-2.065539999999997	positive	nihnp	pluskal_nih_08P_A7_id
VQFBAKAPQDNJNU-UHFFFAOYSA-N	VQFBAKAPQDNJNU	CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC	CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC	CHEBI:182812	CHEBI:182812;5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid;NCGC00384980-01!5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid;NCGC00384980-01	494.272712	0.1814000000000015	both	nihnp	pluskal_nih_08P_A7_id
XLEYFDVVXLMULC-UHFFFAOYSA-N	XLEYFDVVXLMULC	CC(=O)c1c(O)cc(O)cc1O	CC(=O)c1c(O)cc(O)cc1O	480-66-0	480-66-0;2',4',6'-Trihydroxyacetophenone;1-(2,4,6-Trihydroxyphenyl)ethanone;Phloracetophenone;PHLOROACETOPHENONE;2,4,6-Trihydroxyacetophenone;Acetophloroglucine;Acetylphloroglucinol;Ethanone, 1-(2,4,6-trihydroxyphenyl)-;2-Acetylphloroglucinol;monoacetylphloroglucinol;THAP;Phloracetophene;1-(2,4,6-Trihydroxyphenyl)-ethanone;1-(2,4,6-Trihydroxyphenyl)ethan-1-one;NSC 54927;Acetophenone, 2',4',6'-trihydroxy-;1-(2,4,6-trihydroxy-phenyl)-ethanone;2,4,6-trihydroxy acetophenone;CHEMBL452477;CHEBI:64344;8L7XD8830T;2',4',6'-Trihydroxy-Acetophenone;MFCD00002287;NSC-54927;2\',4\',6\'-Trihydroxyacetophenone;1-[2,4,6-tris(oxidanyl)phenyl]ethanone;1-(2,4,6-trihydroxyphenyl]ethanone;EINECS 207-556-5;4-mono-hydroxy-acetophenone;2,4,-dihydroxy-acetophenone;UNII-8L7XD8830T;2,4,6-trihydroxy-acetophenone;Acetophloroglucinol;2,4,6-TRIHYDROXYACETOPHENONE MONOHYDRATE;NSC54927;PHLOROACETOPHENONE MONOHYDRATE;2-ACETYLPHLOROGLUCINOL MONOHYDRATE;Spectrum2_001989;SPECTRUM300604;2',6'-Trihydroxyacetophenone;SCHEMBL105416;SPBio_002177;2-Acetyl-1,3,5-benzenetriol;DTXSID5060061;2, 4, 6-trihydroxyacetophenone;Acetophenone,4',6'-trihydroxy-;ACon1_001026;Ethanone,4,6-trihydroxyphenyl)-;1-(2,6-Trihydroxyphenyl)ethanone;ALBB-015674;BDBM50249070;CCG-39527;CK2566;s4784;STL194090;AKOS005175228;1-(2,4, 6-Trihydroxyphenyl)ethanone;CS-W008226;HY-W008226;PS-5270;SDCCGMLS-0066935.P001;NCGC00095604-01;NCGC00095604-02;AC-12835;SY031234;1-(2,4,6-Trihydroxyphenyl)ethanone, 9CI;DB-051513;2`,4`,6`-Trihydroxyacetophenone Monohydrate;FT-0601335;FT-0688182;T1888;Acetophenone, 2',4',6'-trihydroxy- (8CI);EN300-51759;C21895;SR-05000002401;Q4596772;SR-05000002401-1;W-106057;BRD-K64824948-001-02-2;BRD-K64824948-001-03-0;2 inverted exclamation mark ,4 inverted exclamation mark ,6 inverted exclamation mark -Trihydroxyacetophenone;83X;NCGC00095604-03	168.042259	-0.43594	negative	nihnp	pluskal_nih_08P_A8_id
QPLSCFLMIOADPA-YHYXMXQVSA-N	QPLSCFLMIOADPA	CC=C(C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O	C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O	Lasepitin	Lasepitin;(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) (Z)-2-methylbut-2-enoate;(Z)-2-Methyl-but-2-enoic acid 9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl ester;NCGC00347871-02	344.125988	2.829750000000001	positive	nihnp	pluskal_nih_08P_A8_id
QXAUTQFAWKKNLM-UHFFFAOYSA-N	QXAUTQFAWKKNLM	COC(=O)c1c[nH]c2ccccc12	COC(=O)c1c[nH]c2ccccc12	Methyl indole-3-carboxylate	Methyl indole-3-carboxylate;942-24-5;Methyl 1H-indole-3-carboxylate;Methyl 3-indolecarboxylate;Indole-3-carboxylic Acid Methyl Ester;1H-Indole-3-carboxylic acid, methyl ester;3-carbomethoxyindole;3-methoxycarbonylindole;methylindole-3-carboxylate;1H-Indole-3-carboxylic acid methyl ester;CHEBI:65019;Indole-3-carboxylic acid, methyl ester;CHEMBL2270066;MFCD00189407;3-carbomethoxy indole;methyl indole 3-carboxylate;3-methoxycarbonyl-1H-indole;SCHEMBL1093530;DTXSID10343334;Indole-3-carboxylicacidmethylester;HMS1661G01;Methyl 1H-indole-3-carboxylate #;Methyl indole-3-carboxylate, 99%;AMY23351;BCP00917;CS-D1229;AB9732;BDBM50250885;METHYL INDOLE-3- CARBOXYLATE;STK397421;AKOS000579454;PB47482;SDCCGMLS-0065824.P001;HY-79635;SY020043;FT-0628332;I0491;Indole-3-carboxylic acid methyl ester, 99%;EN300-18395;I-2505;7T-1502;Q27133581;Z57164966;F2190-0648;3-Methoxycarbonylindole, 3-Carbomethoxyindole, Methyl indolyl-3-carboxylate;NCGC00371493-03	175.063329	1.4713699999999998	negative	nihnp	pluskal_nih_08P_A8_id
FNMHEHXNBNCPCI-GCELSKRESA-N	FNMHEHXNBNCPCI	CC1OC(OC2C(O)C(COC(=O)C=Cc3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(O)C(O)C1O	C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](COC(=O)/C=C/c3cc(O)c(O)cc3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00384632-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	NCGC00384632-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00384632-01	624.20542	-2.9749599999999954	both	nihnp	pluskal_nih_08P_A8_id
QCEVKSVMCRLLPS-UHFFFAOYSA-N	QCEVKSVMCRLLPS	COC(=O)c1c(O)cc(O)c(C)c1C	COC(=O)c1c(O)cc(O)c(C)c1C	methyl 4,6-dihydroxy-2,3-dimethylbenzoate	methyl 4,6-dihydroxy-2,3-dimethylbenzoate;SCHEMBL9244025;CHEBI:182207;NCGC00385960-01!methyl 4,6-dihydroxy-2,3-dimethylbenzoate;NCGC00385960-01	196.073559	0.4122899999999999	missing	nihnp	pluskal_nih_08P_A8_id
VVZWHOMBDMMRSC-UHFFFAOYSA-N	VVZWHOMBDMMRSC	COc1c(O)ccc(-c2c(OC3OC(C(=O)O)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	COc1c(O)ccc(-c2c(OC3OC(C(=O)O)C(O)C(O)C3O)c(=O)c3c(O)cc(O)cc3o2)c1	SCHEMBL3727470	SCHEMBL3727470;CHEBI:182425;6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid;NCGC00385981-01!6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;NCGC00385981-01	492.090391	-2.3641999999999976	both	nihnp	pluskal_nih_08P_A8_id
BEFLWKHENQGMGF-UHFFFAOYSA-N	BEFLWKHENQGMGF	C=CC(C)(C)c1cc2cc(CC3OC3(C)C)c(OC)cc2oc1=O	C=CC(C)(C)c1cc2cc(CC3OC3(C)C)c(OC)cc2oc1=O	DTXSID601113804	DTXSID601113804;1083195-06-5;2H-1-Benzopyran-2-one, 6-[(3,3-dimethyl-2-oxiranyl)methyl]-3-(1,1-dimethyl-2-propen-1-yl)-7-methoxy-;NCGC00385993-01!6-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one;NCGC00385993-01	328.167459	3.8847400000000025	missing	nihnp	pluskal_nih_08P_A8_id
WWYQJKVSCKMFCP-MSOLQXFVSA-N	WWYQJKVSCKMFCP	COc1cc(O)c2C(=O)C(OC(C)=O)C(c3cc(O)c(O)cc3)Oc2c1	COc1cc(O)c2C(=O)[C@H](OC(C)=O)[C@@H](c3cc(O)c(O)cc3)Oc2c1	3-O-acetylpadmatin	3-O-acetylpadmatin;100595-93-5;[(2R,3R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate;CHEMBL491542;MEGxp0_000590;ACon1_002147;DTXSID401347706;NCGC00179783-01;BRD-K23029087-001-01-1;NCGC00179783-02	360.084517	-0.3613699999999998	negative	nihnp	pluskal_nih_08P_A9_id
ZLIHBZFNMQLPOT-UHFFFAOYSA-N	ZLIHBZFNMQLPOT	CCCCCCCCCCCc1cc(=O)c2ccccc2n1C	CCCCCCCCCCCc1cc(=O)c2ccccc2n1C	1-Methyl-2-undecylquinolin-4(1H)-one	1-Methyl-2-undecylquinolin-4(1H)-one;59443-02-6;1-methyl-2-undecylquinolin-4-one;1-Methyl-2-undecyl-4(1H)-quinolone;4(1H)-Quinolinone, 1-methyl-2-undecyl-;1-methyl-2-undecyl-4(1H)-Quinolinone;SCHEMBL5463807;DTXSID10415762;HY-N1638;AKOS025288051;DA-31697;CS-0017299;FT-0747412;E88716;NCGC00347386-02	313.240565	6.028560000000007	positive	nihnp	pluskal_nih_08P_A9_id
AIFVFVGRWAMEBM-GSQIWVKLSA-N	AIFVFVGRWAMEBM	O=C1C=CC(O)(CC(=O)OCC2OC(OC(=O)CC3(O)C=CC(=O)C=C3)C(OC(=O)Cc3ccccc3)C(O)C2O)C=C1	O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)C=C1	JACAGLABROSIDE B	JACAGLABROSIDE B;CHEMBL1094580;NCGC00347589-02	598.168641	-0.7481099999999976	both	nihnp	pluskal_nih_08P_A9_id
DWHCRAGHDDLXEM-UHFFFAOYSA-N	DWHCRAGHDDLXEM	CCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C	CCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C	Dihydroevocarpine	Dihydroevocarpine;15266-35-0;1-methyl-2-tridecylquinolin-4-one;CHEMBL1643843;DTXSID301316469;HY-N2517;1-methyl-2-tridecyl-quinolin-4-one;AKOS032949028;AC-34692;DA-31698;MS-25225;CS-0022788;FT-0761788;E88607;3.2.8.1.1-Methyl-2-tridecyl-4(1H)-quinolone;NCGC00385995-01	341.271865	6.808760000000008	positive	nihnp	pluskal_nih_08P_A9_id
XYPWCJWXFYYGPA-UHFFFAOYSA-N	XYPWCJWXFYYGPA	COc1c2oc(=O)ccc2cc2c1OC(C)(C)C=C2	COc1c2oc(=O)ccc2cc2c1OC(C)(C)C=C2	Luvangetin	Luvangetin;483-92-1;10-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;CHEBI:6586;C09273;10-METHOXY-8,8-DIMETHYL-2H,8H-PYRANO[3,2-G]CHROMEN-2-ONE;2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 10-methoxy-8,8-dimethyl-;10-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b;10-Methoxy-8,8-dimethyl-2H,8H-benzo(1,2-b:5,4-b')dipyran-2-one;10-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one;AC1L7YNQ;starbld0003698;CHEMBL254379;SCHEMBL14511557;DTXSID60197485;NSC383464;NSC-383464;E88907;10-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-8-one;Q27107252;NCGC00385996-01	258.089209	2.4777400000000007	positive	nihnp	pluskal_nih_08P_A9_id
QZUNAFWZEXJWGD-UHFFFAOYSA-N	QZUNAFWZEXJWGD	COc1c2ccc(=O)oc2c(OC)c2c1C=CC(C)(C)O2	COc1c2ccc(=O)oc2c(OC)c2c1C=CC(C)(C)O2	Racemosin	Racemosin;68421-13-6;Ceylantin;5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one;K8B360AVZG;CHEMBL2334350;2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 5,10-dimethoxy-8,8-dimethyl-;5,10-Dimethoxy-8,8-dimethyl-2H,8H-benzo[1,2-b;UNII-K8B360AVZG;DTXSID50218537;CHEBI:182214;BDBM50428421;Q27282089;NCGC00385997-01	288.099774	2.02393	positive	nihnp	pluskal_nih_08P_A9_id
BXNJHAXVSOCGBA-UHFFFAOYSA-N	BXNJHAXVSOCGBA	COc1cc2c(cc1)c1c([nH]2)c(C)ncc1	COc1cc2c(cc1)c1c([nH]2)c(C)ncc1	HARMINE	"HARMINE;442-51-3;7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole;Banisterine;Telepathine;Leucoharmine;Yageine;Yajeine;9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-;7-Methoxy-1-methyl-9H-beta-carboline;Harmin;Harmine (Telepathine);Banisterin;Telepathin;7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole;Yagein;1-Methyl-7-methoxy-beta-carboline;Harmin hydrochloride;9H-Pyrido(3,4-b)indole, 7-methoxy-1-methyl-;4FHH5G48T7;CHEBI:28121;Garmin;MLS002153910;HRM;SR-05000001527;SMR001233259;EINECS 207-131-4;MFCD00004958;BRN 0178813;UNII-4FHH5G48T7;Telepathien;7-methoxy-1-methylbeta-carboline;3anr;Harmine, 98%;Spectrum_001128;SpecPlus_000611;HARMINE [MI];HARMINE [MART.];Prestwick0_000613;Prestwick1_000613;Prestwick2_000613;Prestwick3_000613;Spectrum2_000568;Spectrum3_000906;Spectrum4_001004;Spectrum5_001914;Oprea1_596686;BSPBio_000546;KBioGR_001467;KBioSS_001608;5-23-12-00237 (Beilstein Handbook Reference);BIDD:ER0478;BIDD:GT0106;DivK1c_006707;SCHEMBL292955;SPECTRUM1500867;SPBio_000356;SPBio_002765;BPBio1_000602;CHEMBL269538;GTPL9352;MEGxp0_001875;CHEMBL4095474;ACon0_001194;ACon1_000061;cid_5359389;HY-N0737A;KBio1_001651;KBio2_001608;KBio2_004176;KBio2_006744;KBio3_001852;DTXSID30196066;BDBM100152;HMS1921M06;HMS2090H04;HMS3561B11;HMS3650H03;HMS3885E10;1-Methyl-7-methoxy-beta -carboline;CCG-38734;s3868;STK047386;1-Methyl-7-methoxy-.beta.-carboline;AKOS003673313;442-51-3 (FREE BASE);CS-5325;DB07919;SDCCGMLS-0066733.P001;NCGC00016435-01;NCGC00016435-02;NCGC00016435-03;NCGC00016435-04;NCGC00016435-05;NCGC00016435-06;NCGC00016435-07;NCGC00016435-09;NCGC00094869-01;NCGC00094869-02;NCGC00094869-03;NCGC00094869-04;NCGC00094869-05;NCGC00094869-06;7-Methoxy-1-methyl-9H-beta-carboline #;AC-31456;AS-13970;BP-30211;CAS-343-27-1;DB-051199;AB00052850;FT-0626860;H0001;C06538;H-1200;AB00052850-08;A826517;Q128381;""7-methoxy-1-methyl-9H-beta-carboline;hydrochloride"";7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole, 9CI;A1-03319;SR-05000001527-1;SR-05000001527-4;SR-05000001527-5;SR-05000001527-8;BRD-K30984264-001-01-3;BRD-K30984264-001-04-7;BRD-K30984264-001-05-4;BRD-K30984264-003-03-5;BRD-K30984264-003-06-8;""7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL; HARMINE"";N-(sec-butyl)-6-(4-{[(5-chloro-2-thienyl)sulfonyl]amino}phenoxy)nicotinamide;122992-92-1;NCGC00016435-14"	212.094963	1.6591599999999995	both	nihnp	pluskal_nih_08P_A10_id
LXCFILQKKLGQFO-UHFFFAOYSA-N	LXCFILQKKLGQFO	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc(O)cc1	Methyl 4-hydroxybenzoate	"Methyl 4-hydroxybenzoate;METHYLPARABEN;99-76-3;Methyl paraben;Methyl p-hydroxybenzoate;Nipagin;Methyl parahydroxybenzoate;Tegosept M;Moldex;Maseptol;p-Hydroxybenzoic acid methyl ester;p-Methoxycarbonylphenol;Benzoic acid, 4-hydroxy-, methyl ester;p-Carbomethoxyphenol;Preserval M;Methaben;Metoxyde;Preserval;Metaben;Paridol;Septos;Solbrol;Methyl parasept;Methyl butex;Methyl chemosept;4-Hydroxybenzoic acid methyl ester;Nipagin M;Aseptoform;Methylben;Abiol;Methyl-p-hydroxybenzoate;Methyl p-oxybenzoate;Solbrol M;4-(Methoxycarbonyl)phenol;4-Hydroxybenzoic acid, methyl ester;FEMA No. 2710;p-Hydroxybenzoic methyl ester;Methyl ester of p-hydroxybenzoic acid;p-Oxybenzoesauremethylester;MFCD00002352;Killitol;Benzoic acid, p-hydroxy-, methyl ester;methyl 4- hydroxybenzoate;Methyl-d3Paraben;NSC 3827;p-Hydroxybenzoic acid, methyl ester;Methylparaben e218;4-HYDROXY-BENZOIC ACID METHYL ESTER;NSC-3827;Methyl paraben (e218);Methylester kyseliny p-hydroxybenzoove;NSC-406127;A2I8C7HI9T;CHEMBL325372;INS NO.218;DTXSID4022529;CHEBI:31835;INS-218;4-Hydroxybenzoic acid-methyl ester;NCGC00159376-02;NCGC00159376-04;E218;E-218;WLN: QR DVO1;METHYL 4-HYDROXYBENZOATE-2,3,5,6-D4;DTXCID402529;Methylparaben [USAN];Caswell No. 573PP;FEMA Number 2710;4-Hydroxybenzoic acid-methyl ester 1000 microg/mL in Acetonitrile;CAS-99-76-3;SMR000036660;CCRIS 3946;HSDB 1184;p-Oxybenzoesauremethylester [German];EINECS 202-785-7;Methylparaben [USAN:NF];UNII-A2I8C7HI9T;EPA Pesticide Chemical Code 061201;BRN 0509801;Metagin;METHYL4-HYDROXYBENZOATE;AI3-01336;Lexgard M;Paraben M;Methylester kyseliny p-hydroxybenzoove [Czech];(Methyl Paraben);Methylparaben, NF;Methylparaben, FCC;4-carbomethoxyphenol;Methylparaben (NF);Methylparaben (TN);INS number 218;Methylis hydroxybenzoas;Solparol (Salt/Mix);methyl 4-hydoxybenzoate;methyl 4 hydroxybenzoate;methyl 4-hydroxylbenzoate;methyl 4-hydroxy-benzoate;methyl-4-hydroxy-benzoate;Methyl 4-?Hydroxybenzoate;METHYLPARABEN [II];METHYLPARABEN [MI];Preserval MS (Salt/Mix);bmse010009;EC 202-785-7;methyl (4-hydroxy)benzoate;METHYLPARABEN [FCC];cid_7456;SCHEMBL4440;METHYLPARABEN [HSDB];METHYLPARABEN [INCI];METHYLPARABEN [VANDF];MLS001304047;MLS001304187;BIDD:ER0241;4-hydroxybenzoate methyl ester;Methyl 4-Hydroxybenzoate,(S);INS No. 218;METHYL PARABEN [VANDF];METHYLPARABEN [USP-RS];METHYLPARABEN [WHO-DD];AMY901;GTPL6273;Methyl parahydroxybenzoate (TN);4-Hydroxybenzoic acid methylester;methyl 4-hydroxybenzenecarboxylate;NSC3827;HMS2883I08;Methyl Paraben, analytical standard;Methyl parahydroxybenzoate (JP17);4-hydroxy benzoic acid methyl ester;CS-D1181;HY-N0349;Tox21_111616;Tox21_202318;Tox21_300009;BBL005648;BDBM50209100;CK1194;NSC406127;s3985;STK802470;AKOS000119910;METHYL HYDROXYBENZOATE [MART.];Tox21_111616_1;CCG-266228;DB14212;METHYL HYDROXYBENZOATE [WHO-IP];METHYL P-HYDROXYBENZOATE [FHFI];METHYL PARAHYDROXYBENZOATE [JAN];Methyl 4-hydroxybenzoate, >=99%, FCC;NCGC00159376-03;NCGC00159376-05;NCGC00159376-06;NCGC00253939-01;NCGC00259867-01;SY006626;BENZOIC ACID,4-HYDROXY,METHYL ESTER;DB-080628;BB 0263150;E 218;FT-0618697;FT-0672044;H0216;M2206;Methyl 4-hydroxybenzoate, analytical standard;Methyl 4-hydroxybenzoate, p.a., 98-102%;EN300-15481;METHYLIS HYDROXYBENZOAS [WHO-IP LATIN];D01400;Methyl 4-hydroxybenzoate, USP, 98.0-102.0%;METHYL PARAHYDROXYBENZOATE [EP MONOGRAPH];A846079;METHYL SALICYLATE IMPURITY C [EP IMPURITY];Q229987;Q-200479;Methyl 4-hydroxybenzoate, SAJ first grade, >=98.0%;Methyl 4-hydroxybenzoate, tested according to Ph.Eur.;PROPYL HYDROXYBENZOATE IMPURITY B [EP IMPURITY];Z19674820;F1908-0119;Methyl 4-hydroxybenzoate, BioXtra, >=99.0% (titration);Methylparaben, certified reference material, TraceCERT(R);Methyl 4-hydroxybenzoate, ReagentPlus(R), >=99.0%, crystalline;Methylparaben, United States Pharmacopeia (USP) Reference Standard;Methyl 4-hydroxybenzoate, BioReagent, suitable for insect cell culture;Methyl parahydroxybenzoate, European Pharmacopoeia (EP) Reference Standard;""Methylparaben, Pharmaceutical Secondary Standard; Certified Reference Material"";NCGC00159376-09"	152.047344	0.6616799999999998	missing	nihnp	pluskal_nih_08P_A10_id
ORJDDOBAOGKRJV-CQSZACIVSA-N	ORJDDOBAOGKRJV	COc1cc(O)c2C(=O)CC(c3ccccc3)Oc2c1	COc1cc(O)c2C(=O)C[C@H](c3ccccc3)Oc2c1	Pinostrobin	Pinostrobin;(S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4-benzopyrone;MEGxp0_001269;(2R)-5-hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one;ACon1_000237;CHEBI:94054;(2R)-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one;NCGC00180751-01;(R)-2beta-Phenyl-5-hydroxy-7-methoxychroman-4-one;BRD-K52640952-001-01-1;Q27165805;NCGC00180751-02	270.089209	1.61065	missing	nihnp	pluskal_nih_08P_A10_id
QLSUUELDMMCCEI-UHFFFAOYSA-N	QLSUUELDMMCCEI	CC1=C(C)C(c2ccc(O)cc2)OC1c1ccc(O)cc1	CC1=C(C)C(c2ccc(O)cc2)OC1c1ccc(O)cc1	NCGC00385966-01!4-[5-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dihydrofuran-2-yl]phenol	NCGC00385966-01!4-[5-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dihydrofuran-2-yl]phenol;NCGC00385966-01	282.125594	3.2125600000000016	missing	nihnp	pluskal_nih_08P_A10_id
PMOWTIHVNWZYFI-AATRIKPKSA-N	PMOWTIHVNWZYFI	O=C(O)C=Cc1ccccc1O	O=C(O)/C=C/c1ccccc1O	2-Hydroxycinnamic acid	"2-Hydroxycinnamic acid;614-60-8;trans-2-Hydroxycinnamic acid;o-Coumaric acid;2-Coumaric acid;trans-o-Coumaric acid;583-17-5;trans-o-Hydroxycinnamic acid;3-(2-hydroxyphenyl)acrylic acid;(E)-o-Hydroxycinnamic acid;2-Coumarate;2-Hydroxycinnamate;trans-2-Hydroxycinnamate;o-Hydroxy-trans-cinnamic acid;(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid;(E)-3-(2-Hydroxyphenyl)-2-propenoic acid;(E)-3-(2-hydroxyphenyl)prop-2-enoic acid;2-Hydroxycinnamic acid, (E)-;(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID;CINNAMIC ACID, o-HYDROXY-, (E)-;2-Hydroxycinamic acid;o-coumarate;2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)-;2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2E)-;(E)-2-hydroxycinnamic acid;(2E)-3-(2-Hydroxyphenyl)-2-propenoic acid;3-(2-hydroxyphenyl)prop-2-enoic acid;O-Hydroxycinnamic acid;trans-2-coumaric acid;(E)-3-(2-hydroxyphenyl)acrylic acid;23AU5FZB9C;2-Propenoic acid, 3-(2-hydroxyphenyl)-;CHEMBL52564;2-Hydroxy Cinnamic Acid;CHEBI:18125;2-Hydroxycinnamic acid, (2E)-;NSC-32952;2-Hydroxycinnamic acid, predominantly trans;(E)-3-(2-HYDROXY-PHENYL)-ACRYLIC ACID;MFCD00004379;3-(2-hydroxyphenyl)prop-2-enoate;CCRIS 5834;EINECS 210-386-4;NSC 32952;UNII-23AU5FZB9C;BRN 1100900;o-Hydroxycinnamate;3-(2-Hydroxyphenyl)-2-propenoic acid;trans-o-Coumarate;ortho-Hydroxycinnamate;trans-o-Cumaric Acid;(E)-Coumarinic Acid;trans-o-Hydroxycinnamate;O- COUMARIC ACID;(E)-ortho-coumaric acid;o-Hydroxy-trans-cinnamate;(E)-o-Hydroxycinnamicacid;bmse000347;Cinnamic acid, o-hydroxy-;WLN: QV1U1R BQ;SCHEMBL64885;O-TRANS-COUMARIC ACID;(2E)-2-hydroxycinnamic acid;3-(2-hydroxyphenyl)acrylicacid;QSPL 150;FEMA NO. 4700;CHEBI:18176;trans-o-HydroxyzimtsA currencyure;AMY4052;DTXSID10883240;ALBB-025832;NSC32952;BBL013048;BDBM50146462;STK301745;AKOS003790794;2-HYDROXYCINNAMIC ACID, TRANS-;CS-W013247;DB01650;HY-W012531;(E)-3-(2-hydroxyphenyl)-acrylic acid;CINNAMIC ACID,2-HYDROXY (TRANS);trans-3-(2-hydroxyphenyl)propenoic acid;AS-12449;C01772;2-Hydroxycinnamic acid, predominantly trans, 97%;A833239;A869477;Q7072006;""TRANS-2-HYDROXYCINNAMIC ACID; O-COUMARIC ACID"";F2191-0203;(2E)-3-(2-hydroxyphenyl)acrylic acid predominately trans-;90E8F55A-AB69-4720-95AF-747C2DCA5471;2-Hydroxycinnamic acid  = o-Hydroxycinnamic acid  = o-Coumaric acid;NCGC00385972-01"	164.047344	0.97288	negative	nihnp	pluskal_nih_08P_A10_id
JWWWAEIMVGEDRK-OUKQBFOZSA-N	JWWWAEIMVGEDRK	CC(=CC(=O)O)CCC1(C)C(C)CCC2(C)C1CCC(O)C2(C)O	C/C(=C\C(=O)O)CCC1(C)C(C)CCC2(C)C1CCC(O)C2(C)O	NCGC00385976-01	NCGC00385976-01	338.24571	3.761900000000004	missing	nihnp	pluskal_nih_08P_A10_id
OKBQXURKDRNMAB-UHFFFAOYSA-N	OKBQXURKDRNMAB	CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O	CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O	NCGC00385984-01!2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	NCGC00385984-01!2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one;NCGC00385984-01	424.188589	2.702010000000002	negative	nihnp	pluskal_nih_08P_A10_id
GLDQAMYCGOIJDV-UHFFFAOYSA-N	GLDQAMYCGOIJDV	O=C(O)c1c(O)c(O)ccc1	O=C(O)c1c(O)c(O)ccc1	2,3-Dihydroxybenzoic acid	"2,3-Dihydroxybenzoic acid;303-38-8;Pyrocatechuic acid;o-Pyrocatechuic acid;2-Pyrocatechuic acid;3-Hydroxysalicylic acid;DOBK;Catecholcarboxylic acid;Benzoic acid, 2,3-dihydroxy-;2,3-Dihydroxybenzoicacid;DHBA;dihydroxybenzoic acid;Resorcylic acid;2,3 DHB;2,3-DIHYDROXY-BENZOIC ACID;MFCD00002446;Catechol-3-carboxylic acid;2,3-dihydroxy benzoic acid;NSC 27435;27138-57-4;2,3-DIHDROXYBENZOIC ACID;CHEBI:18026;70D5FBB392;NSC-27435;Benzoic acid, dihydroxy-;EINECS 206-139-5;BRN 2209117;Pyrocatechuate;UNII-70D5FBB392;o-Pyrocatechuate;Catecholcarboxylate;1l6m;3tf6;3u0d;Spectrum2_001086;Spectrum3_001819;Benzoic acid,3-dihydroxy-;2,3 Dihydroxy-benzoic acid;2,3-Dihydroxybenzoate, IV;CHEMBL1432;SCHEMBL37458;BSPBio_003437;4-10-00-01414 (Beilstein Handbook Reference);MLS001066375;SPBio_001132;Pyrocatechol-3-carboxylic Acid;BDBM92456;KBio3_002940;DTXSID70858712;2,3-Dihydroxybenzoic acid, 99%;HMS2231J14;HMS3369A12;KUC106698N;ACT00443;AMY17988;HY-Y0202;NSC27435;CCG-40337;AKOS009156763;AC-2985;CS-W019844;DB01672;PS-3013;SDCCGMLS-0066859.P001;NCGC00178064-01;BP-12659;KSC-11-207-9;SMR000471836;SY003494;DB-027090;FT-0609669;S4946;1,2-DIHYDROXYBENZENE-3-CARBOXYLIC ACID;C00196;EN300-112276;A820329;SR-01000761414;Q-200170;Q2823200;SR-01000761414-2;Z367679198;""2,3-Dihydroxybenzoic acid;Catecholcarboxylic acid;NSC 27435"";FF124556-A828-490B-B324-9AE859B695FA;NCGC00178064-03"	154.026609	-0.1835299999999999	negative	nihnp	pluskal_nih_08P_A11_id
UJSSSFNGQWZNEN-UHFFFAOYSA-N	UJSSSFNGQWZNEN	CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O	CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O	Amorfrutin 2	Amorfrutin 2;CHEMBL2337126;80489-91-4;Benzoic acid, 2-hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-pentyl-;4a4v;SCHEMBL2109843;ACon1_001887;DTXSID901166040;BDBM50428827;NCGC00180037-01;BRD-K48872175-001-01-8;Q27467731;2-hydroxy-4-methoxy-3-prenyl-6-(1-pentyl) benzoic acid;2-Hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-pentylbenzoic acid;NCGC00180037-02!2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid;NCGC00180037-02	306.183109	3.251450000000001	negative	nihnp	pluskal_nih_08P_A11_id
RNQBLQALVMHBKH-UHFFFAOYSA-N	RNQBLQALVMHBKH	O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1	O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1	Chamaejasmin	Chamaejasmin;Neochamaejasmin A;90411-13-5;Neochamaejasmine A;NSC687701;3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;Neochamaejasmine B;Isoneochamaejasmine A;90411-12-4;NSC687700;CHEMBL467196;MEGxp0_001158;ACon1_001326;NSC-687701;NCGC00180625-01;DB-050092;BRD-A66224881-001-01-6;[3,3'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-;3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one;NCGC00180625-03!3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;NCGC00180625-03	542.121297	0.56748	both	nihnp	pluskal_nih_08P_A11_id
ZDACRNZBFJOLTC-UHFFFAOYSA-N	ZDACRNZBFJOLTC	CCC(C)C1NC(=O)C2CCCN2C1=O	CCC(C)C1NC(=O)C2CCCN2C1=O	Cyclo-Ile-Pro-diketopiperazine	Cyclo-Ile-Pro-diketopiperazine;SCHEMBL14952774;CHEBI:182600;DTXSID801334846;3-butan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;3-sec-Butyl-pyrrolopiperazine-1,4-dione;3-sec-Butyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;NCGC00380278-02!3-butan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;58917-56-9;NCGC00380278-02	210.136828	0.5218999999999998	positive	nihnp	pluskal_nih_08P_A11_id
UGHPWKLKDZLPNM-UHFFFAOYSA-N	UGHPWKLKDZLPNM	COc1cc(OC)c(OC)cc1CCC(=O)O	COc1cc(OC)c(OC)cc1CCC(=O)O	3-(2,4,5-TRIMETHOXYPHENYL)PROPANOIC ACID	3-(2,4,5-TRIMETHOXYPHENYL)PROPANOIC ACID;3-(2,4,5-trimethoxy-phenyl)-propionic acid;125438-30-4;SCHEMBL490437;CHEBI:181618;AKOS000187234;EN300-1457302;NCGC00385954-01!3-(2,4,5-trimethoxyphenyl)propanoic acid;NCGC00385954-01	240.099774	0.2876599999999995	missing	nihnp	pluskal_nih_08P_A11_id
DHLPMLVSBRRUGA-RXMQYKEDSA-N	DHLPMLVSBRRUGA	CC1Cc2c(C(=O)O1)c(O)cc(O)c2	C[C@@H]1Cc2c(C(=O)O1)c(O)cc(O)c2	6-Hydroxymellein	6-Hydroxymellein;(R)-6-hydroxymellein;70901-60-9;(-)-6-Hydroxymellein;3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin;6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin;(R)-(-)-6-hydroxymellein;PUH8Z0Q805;(3R)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one;(3R)-3,4-dihydro-6,8-dihydroxy-3-methyl-isocoumarin;(3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one;(R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one;UNII-PUH8Z0Q805;MLS004257370;SCHEMBL638027;CHEBI:16368;DTXSID90991190;6,8-dihydroxy-3-methyl-isochroman-1-one;SMR003082503;C02379;6,8-Dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one;1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-methyl-, (R)-;NCGC00385956-01	194.057909	0.16496	negative	nihnp	pluskal_nih_08P_A11_id
RPWASDJXFDDBFQ-UHFFFAOYSA-N	RPWASDJXFDDBFQ	C=C(COC(=O)CC(C)C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC	C=C(COC(=O)CC(C)C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC	CHEBI:182809	CHEBI:182809;DTXSID101111772;[3,4-Dihydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylidenebutyl] 3-methylbutanoate;1085301-20-7;Butanoic acid, 3-methyl-, 3,4-dihydroxy-4-(7-methoxy-2-oxo-2H-1-benzopyran-8-yl)-2-methylenebutyl ester;NCGC00385985-01![3,4-dihydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylidenebutyl] 3-methylbutanoate;NCGC00385985-01	376.152203	2.29575	positive	nihnp	pluskal_nih_08P_A11_id
MAZWDMBCPDUFDJ-VQHVLOKHSA-N	MAZWDMBCPDUFDJ	O=C(O)C=CCCCCCCCCC(=O)O	O=C(O)/C=C/CCCCCCCCC(=O)O	Traumatic acid	Traumatic acid;6402-36-4;Dodec-2-enedioic acid;trans-2-dodecenedioic acid;trans-Traumatic acid;2E-dodecenedioic acid;2-Dodecenedioic acid;(E)-dodec-2-enedioic acid;2-Dodecenedioic acid, (2E)-;TRAUMATICACID;1-Decene-1,10-dicarboxylic acid;Dodecanedioic acid-2-ene;(2E)-Dodecenedioic acid;CHEBI:545687;L7ND24937H;TRAUMATIC ACID FOR PROSTAGLANDIN 99%;124-00-5;NSC 8125;2-Dodecenedioic acid, (E)-;NSC8125;Traumatate;NSC-8125;UNII-L7ND24937H;2-dodecendioate;trau-matic acid;Trans-traumatate;2-Dodecenedioate;2E-dodecenedioate;dodec-2-enedioate;dodec-2c-enedioate;dodec-2t-enedioate;2-dodecendioic acid;EINECS 229-019-4;trans-2-dodecenedioate;(Z)-2-dodecenedioate;dodec-2c-enedioic acid;dodec-2t-enedioic acid;2(E)-dodecenedioic acid;(Z)-2-dodecenedioic acid;trans-2-Dodecene-dioic acid;TRAUMATIC ACID [MI];SCHEMBL38779;(2E)-dodec-2-enedioic acid;CHEMBL470062;(2E)-2-Dodecenedioic acid #;FEMA NO. 4944;DTXSID00863778;HMS3649M22;2-dodecene-1,12-dicarboxylic acid;trans-2-Dodecene-1,12-dioic Acid;LMFA01170002;MFCD00004443;AKOS028109062;LS-14128;HY-119358;CS-0067597;D0029;S6163;SR-01000946624;Q7835820;SR-01000946624-1;W-204239;NCGC00385991-01	228.136159	2.832600000000001	negative	nihnp	pluskal_nih_08P_A11_id
YCOFRPYSZKIPBQ-UHFFFAOYSA-N	YCOFRPYSZKIPBQ	C=C(C)C1(O)OC(=O)C=C1OC	C=C(C)C1(O)OC(=O)C=C1OC	5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one	"5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one;5-hydroxy-4-methoxy-5-(1-methylethenyl)-2-furanone;KBio2_006076;Spectrum_000460;Spectrum2_000591;Spectrum3_001703;Spectrum5_000651;BSPBio_003286;KBioSS_000940;MLS000876946;SPBio_000462;CHEMBL495778;MEGxm0_000095;SCHEMBL12142732;ACon1_000413;CHEBI:91702;KBio2_000940;KBio2_003508;KBio3_002506;CCG-39922;BS-1491;SDCCGMLS-0066880.P001;NCGC00094684-01;NCGC00094684-02;NCGC00094684-03;SMR000440636;4-Methoxy-5-hydroxy-5-isopropenylfuran-2(5H)-one;Q27163523;5-hydroxy-4-methoxy-5-(prop-1-en-2-yl)-2,5-dihydrofuran-2-one;""Penicillic acid; 3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid"";NCGC00094684-05"	170.057909	0.3381999999999999	missing	nihnp	pluskal_nih_08P_A12_id
RSGRSUVVCYUKLM-XFFZJAGNSA-N	RSGRSUVVCYUKLM	C=CC(C)(C)c1c(C=C2NC(=O)C(C(C)C)NC2=O)nc[nH]1	C=CC(C)(C)c1c(/C=C2\NC(=O)C(C(C)C)NC2=O)nc[nH]1	Aurantiamine	Aurantiamine;(3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione;3-((4-(1,1-Dimethyl-2-propenyl)-1H-imidazol-5-yl)methylene)-6-isopropyl-2,5-piperazinedione;143085-86-3;NSC655417;MLS000877015;MEGxm0_000063;CHEMBL1579523;ACon0_000468;ACon1_000799;CHEBI:182221;HMS2271B04;BS-1059;SMR000440633;BRD-A97812231-001-01-8;(3Z)-3-[[4-(1,1-dimethylallyl)-1H-imidazol-5-yl]methylene]-6-isopropyl-piperazine-2,5-dione;NCGC00169348-03!(3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione;NCGC00169348-03	302.174276	1.3753799999999996	both	nihnp	pluskal_nih_08P_A12_id
MHOOPNKRBMHHEC-HZIBQTDNSA-N	MHOOPNKRBMHHEC	CC=CC1=CC(=O)C(O)C1O	C/C=C/C1=CC(=O)[C@H](O)[C@H]1O	Terrein	Terrein;582-46-7;(+)Terrein;NSC 291308;3I47HPE16N;NSC-291308;(4S,5R)-4,5-dihydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one;UNII-3I47HPE16N;Terrain;2-Cyclopenten-1-one, 4,5-dihydroxy-3-propenyl-;TERREIN [INCI];(+)-TERREIN;CHEMBL506722;MEGxm0_000160;SCHEMBL1884980;ACon1_001984;MHOOPNKRBMHHEC-HZIBQTDNSA-;2-Cyclopenten-1-one, 4,5-dihydroxy-3-(1-propenyl)-, (4S-(3(E),4.alpha.,5.beta.))-;CHEBI:177543;DTXSID101017469;MFCD09752761;AKOS006327725;NCGC00179945-01;HY-119808;CS-0078056;BRD-K68034638-001-01-1;Q27257243;3-(1-Propenyl)-4alpha,5beta-dihydroxy-2-cyclopenten-1-one;(4S,5R)-4,5-dihydroxy-3-(1E)-1-propen-1-yl-2-cyclopenten-1-one;2-Cyclopenten-1-one, 4,5-dihydroxy-3-(1E)-1-propenyl-, (4S,5R)-;2-Cyclopenten-1-one, 4,5-dihydroxy-3-(1-propenyl)-, (4S-(3(E),4alpha,5beta))-;2-CYCLOPENTEN-1-ONE, 4,5-DIHYDROXY-3-(1E)-1-PROPEN-1-YL-, (4S,5R)-;NCGC00179945-03	154.062994	-0.2066	negative	nihnp	pluskal_nih_08P_A12_id
KCIQZCNOUZCRGH-VOBQZIQPSA-N	KCIQZCNOUZCRGH	COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(O)(CO)C2CO)c1	COc1c(O)ccc([C@H]2c3cc(O)c(OC)cc3C[C@@](O)(CO)[C@@H]2CO)c1	Cycloolivil	Cycloolivil;Isoolivil;3064-05-9;rel-Isoolivil;(+)-Cycloolivil;(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol;CHEMBL516536;163381-96-2;2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, (1S,2S,3S)-;MEGxp0_001281;SCHEMBL2902615;Cycloolivil, analytical standard;ACon1_001444;CHEBI:167779;DTXSID101347745;HY-N3670;BDBM50250506;AKOS032949006;Cycloolivil, >=95% (LC/MS-ELSD);CS-0024029;BRD-K14461684-001-01-4;NCGC00180500-03	376.152203	-0.87887	negative	nihnp	pluskal_nih_08P_A12_id
MYXNWGACZJSMBT-UHFFFAOYSA-N	MYXNWGACZJSMBT	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	"5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;MLS000877022;SMR000440604;""Saponaretin;Homovitexin"";Isovitexin(4);MEGxp0_000100;CHEMBL1601394;SCHEMBL20870220;ACon1_000206;BDBM60722;cid_4475102;CHEBI:139454;HMS2270H05;NCGC00180782-01;LS-14857;FT-0645081;FT-0686646;SR-01000758946;SR-01000758946-3;BRD-A01088251-001-01-5;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)chromone;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one;6-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;NCGC00180782-02"	432.105647	-1.25879	both	nihnp	pluskal_nih_08P_A12_id
MGEVYVDQMTWJNV-HOPHSATRSA-N	MGEVYVDQMTWJNV	COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccc(O)cc1	COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1	Jaslanceoside B	Jaslanceoside B;188300-82-5;(4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid;DTXSID701347048;NCGC00347405-02	566.163556	-1.3215199999999965	both	nihnp	pluskal_nih_08P_A12_id
XUHLIQGRKRUKPH-UHFFFAOYSA-N	XUHLIQGRKRUKPH	C=CC[S+]([O-])CC(N)C(=O)O	C=CC[S+]([O-])CC(N)C(=O)O	Alliin	"Alliin;17795-27-6;2-amino-3-prop-2-enylsulfinylpropanoic acid;(R)C(S)S-Alliin;556-27-4;(+)-Alliin;Alanine, 3-(2-propen-1-ylsulfinyl)-;S-Allylcysteine sulfoxide;(+/-)-Alliin;S-(2-Propenyl)cysteine sulfoxide;S-Allyl-L-cysteine sulfoxide;Alanine, 3-(allylsulfinyl)-;alliumn;Alanine, 3-(2-propenylsulfinyl)-;SCHEMBL118141;DTXSID10871763;CHEBI:173816;3-(2-Propen-1-ylsulfinyl)alanine;AKOS006327089;2-Amino-3-(allylsulfinyl)propanoic acid;LS-13165;""Alliin; 3-(2-Propenylsulfinyl)-L-Alanin"";2-amino-3-prop-2-enylsulinylpropanoic acid;2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid;Q139883;NCGC00385968-01"	177.045964	-0.6669999999999991	missing	nihnp	pluskal_nih_08P_A12_id
YPNXUPUGKABEQS-UHFFFAOYSA-N	YPNXUPUGKABEQS	OCCc1c(O)cc(O)cc1	OCCc1c(O)cc(O)cc1	4-(2-Hydroxyethyl)benzene-1,3-diol	"4-(2-Hydroxyethyl)benzene-1,3-diol;101383-02-2;1,3-Benzenediol, 4-(2-hydroxyethyl)-;4-(2-hydroxyethyl)resorcinol;SCHEMBL950883;DTXSID50541958;BCP30358;BEA38302;2-(2,4-dihydroxyphenyl)-1-ethanol;4-(2-hydroxyethyl)-1,3-benzenediol;AKOS022635096;4-(2-hydroxy-ethyl)-benzene-1,3-diol;CS-0243306;EN300-262216;Z1513827466;""1,3-Benzenediol, 4-(2-hydroxyethyl)-;4-(2-hydroxyethyl)resorcinol"";NCGC00385975-01"	154.062994	-0.34693	negative	nihnp	pluskal_nih_08P_A12_id
TYFQFVWCELRYAO-UHFFFAOYSA-N	TYFQFVWCELRYAO	O=C(O)CCCCCCC(=O)O	O=C(O)CCCCCCC(=O)O	Octanedioic acid	Octanedioic acid;SUBERIC ACID;505-48-6;1,8-Octanedioic acid;Cork acid;1,6-Hexanedicarboxylic acid;Hexamethylenedicarboxylic acid;Octane-1,8-dioic acid;1,6-Dicarboxyhexane;C8H14O4;NSC25952;MFCD00004428;6U7Y4M9C1H;CHEBI:9300;DTXSID8021644;NSC-25952;68937-72-4;UNII-6U7Y4M9C1H;Korksaeure;Oktandisaeure;Suberinsaeure;Korksaure;Kork Acid;1,8-Octanedioate;EINECS 208-010-9;EINECS 273-084-1;NSC 25952;Octane-1,8-dioate;Suberic acid, 98%;Octane-1,8-dioic aid;1,6-Hexanedicarboxylate;Hexamethylenedicarboxylate;AI3-52672;bmse000378;SUBERIC ACID [MI];SCHEMBL3301;Octanedioic acid Suberic acid;BIDD:ER0503;DTXCID101644;CHEMBL1162491;NSC53777;STR03966;Tox21_200531;AC7522;BBL009289;LMFA01170001;NSC-53777;s6220;STK801855;AKOS000119018;CS-W016016;HY-W015300;Suberic acid, purum, >=98.0% (T);NCGC00164012-01;NCGC00164012-02;NCGC00164012-03;NCGC00258085-01;BP-27862;CAS-505-48-6;SY004501;DB-071218;AM20100233;FT-0655538;O0023;EN300-19300;C08278;C8-120;C8-140;C8-180;C8-220;C8-260;C8-298;S-9000;AB00376809-03;Q899074;932D754A-EE85-46C7-A95B-A93A3DC1EC61;F1905-7049;Z104473456;NCGC00164012-04	174.089209	1.4962000000000002	negative	nihnp	pluskal_nih_08P_C2_id
SZJNCZMRZAUNQT-UHFFFAOYSA-N	SZJNCZMRZAUNQT	CC(C)CC1NC(=O)C2CCCN2C1=O	CC(C)CC1NC(=O)C2CCCN2C1=O	5654-86-4	"5654-86-4;Cyclo(Pro-Leu);3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Cyclo(leucyloprolyl);Cyclo(leucylprolyl);3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-;3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione;Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-;KQV8MY059B;EINECS 220-710-6;BRN 0085716;Cyclo(proline-leucine);Cyclo-L-prolyl-L-leucine;UNII-KQV8MY059B;SCHEMBL168687;ACon0_000484;ACon1_000716;DTXSID80951384;(3S-trans)-Hexahydro-3-isobutylpyrrolo(1,2-a)pyrazine-1,4-dione;HY-N8743;Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-isobutyl-, stereoisomer;(3S,8aS)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-, (3S-trans)-;""CYCLIC DIPEPTIDE WITH PROLINE ;;"";NCGC00169428-01;""cyclo(Leu-Pro); Cyclo(L-leucyl-L-prolyl)"";CS-0148997;FT-0665321;EN300-9434147;5-24-07-00347 (Beilstein Handbook Reference);A876644;3-Isobutyloctahydropyrrolo[1,2-a]pyrazine-1,4-dione;BRD-A04763029-001-01-1;1-Hydroxy-3-(2-methylpropyl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one;NCGC00169428-03"	210.136828	0.5218999999999998	positive	nihnp	pluskal_nih_08P_C2_id
WXVLCNREBFDEKS-UHFFFAOYSA-N	WXVLCNREBFDEKS	COc1c(C(C)=O)cc2C=CC(C)(C)Oc2c1	COc1c(C(C)=O)cc2C=CC(C)(C)Oc2c1	Encecalin	"Encecalin;20628-09-5;1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone;Encecalin (methyleupatoriochromene);CHEBI:4789;Ketone, 7-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl methyl;1-(7-Methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one;""1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone; Encecalin; NSC 603929"";1-(7-methoxy-2,2-dimethyl-2h-chromen-6-yl)ethanone;AC1L3FTK;AC1Q5GA2;Encecaline;NSC 603929;6-acetyl-7-methoxy-2,2-dimethylchromene;CHEMBL451983;MEGxp0_001567;SCHEMBL4310132;ACon1_002222;DTXSID90942824;NSC603929;AKOS032948499;NSC-603929;C09005;1-(7-methoxy-2,2-dimethyl-chromen-6-yl)ethanone;Q27106480;1-(7-Methoxy-2,2-dimethyl-2H-chromen-6-yl)-ethanone;1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone;1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethan-1-one;NCGC00179707-02"	232.109944	2.04776	positive	nihnp	pluskal_nih_08P_C2_id
OBGBGHKYJAOXRR-UHFFFAOYSA-N	OBGBGHKYJAOXRR	COC1=CC(=O)c2ccccc2C1=O	COC1=CC(=O)c2ccccc2C1=O	2-Methoxy-1,4-naphthoquinone	2-Methoxy-1,4-naphthoquinone;2348-82-5;2-methoxynaphthalene-1,4-dione;2-Methoxynaphthoquinone;2-Methoxy-p-naphthoquinone;1,4-Naphthalenedione, 2-methoxy-;lawsone methyl ether;1,4-NAPHTHOQUINONE, 2-METHOXY-;2-methoxy-1,4-dihydronaphthalene-1,4-dione;2-methoxy-1,4-napthoquinone;CHEMBL106562;2-Methoxy-[1,4]naphthoquinone;CHEBI:69522;39020BUT1D;NSC-31530;2-Methoxy-1,4-naphthalenedione;NSC 31530;UNII-39020BUT1D;AI3-17893;O-METHYLLAWSONE;2-ethoxy-1,4-aphthoquinone;MLS002472995;SCHEMBL571061;DTXSID1062338;BDBM24775;OBGBGHKYJAOXRR-UHFFFAOYSA-;2-methoxy-naphthalene-1,4-dione;HMS1607J05;2-methoxy-1,4-naphthoquinone, 2;CAA34882;HY-N7116;NSC31530;s3661;2-Methoxy-1,4-naphthoquinone, 98%;AKOS001588285;CCG-214807;NCGC00247463-01;AS-61144;SMR000112464;DB-046160;CS-0030693;FT-0634207;EN300-332507;A816744;J-015127;Q27137861;NCGC00247463-02	188.047344	1.48648	missing	nihnp	pluskal_nih_08P_C2_id
KUASSSAVQTUJGE-UHFFFAOYSA-N	KUASSSAVQTUJGE	COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O	COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O	buxifoliadine-H	buxifoliadine-H;263007-72-3;CHEMBL465629;1,3,6-TRIHYDROXY-4,5-DIMETHOXY-10-METHYLACRIDIN-9-ONE;NCGC00385951-01!1,3,6-trihydroxy-4,5-dimethoxy-10-methylacridin-9-one;NCGC00385951-01	317.089937	-0.4433	both	nihnp	pluskal_nih_08P_C2_id
HEGSGKPQLMEBJL-RKQHYHRCSA-N	HEGSGKPQLMEBJL	CCCCCCCCOC1OC(CO)C(O)C(O)C1O	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	29836-26-8	"29836-26-8;OCTYL BETA-D-GLUCOPYRANOSIDE;Octyl-beta-D-glucopyranoside;B-Octylglucoside;n-Octyl-beta-D-glucopyranoside;1-O-n-Octyl-beta-D-glucopyranoside;Octyl beta-D-glucoside;Octyl glucoside;caprylyl glucoside;n-Octyl glucoside;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)tetrahydro-2H-pyran-3,4,5-triol;beta-D-Octyl glucoside;Octyl-beta-D-glucoside;1-O-Octyl-beta-D-glucopyranoside;Octyl b-D-Glucopyranoside;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol;n-Octyl beta-D-glucopyranoside;1174225-19-4;V109WUT6RL;beta-D-Glucopyranoside, octyl;n-Octyl |A-D-glucopyranoside;n-Octylglucoside;DTXSID6042234;1-O-octyl-.beta.-D-glucopyranoside;OGP;MFCD00063288;octylglucoside;144388-20-5;BOG;octyl-glucoside;OG;n-Octyl-beta-D-Glucoside;78168-20-4;2-[4-[Acetyl[[2-(acetylamino)-3,4-dihydro-4-oxo-6-pteridinyl]methyl]amino]phenyl]-4,5-dihydro-5-oxo-;Octyl .beta.-D-glucopyranoside;UNII-V109WUT6RL;GLC-(1-1)OCT;.beta.-D-Glucopyranoside, octyl;Oct beta-Glc;beta-octylglucoside;EINECS 249-887-8;octyl beta-D-glucose;B-D-Octyl Glucoside;Octyl hexopyranoside #;Octyl .beta.-glucoside;beta-Octyl monoglucoside;SUCRAPH AG-8;n-Octyl beta-D-glucoside;Octyl beta-glucopyranoside;1-Octyl beta-D-glucoside;n-Octylglucoside, non-ionic;SCHEMBL61562;n-Octyl-ss-D-Glucopyranoside;Octyl-I(2)-D-glucopyranoside;1-octyl-beta-d-glucopyranoside;1-Octyl beta-D-glucopyranoside;CHEMBL446037;Octyl-.beta.-D-glucopyranoside;1-O-Octyl-?-D-glucopyranoside;1-O-Octyl-beta-D-glucopyranose;DTXCID4022234;CHEBI:41128;CAPRYLYL GLUCOSIDE [INCI];n-octyl-.beta.-d-glucopyranoside;1-n-Octyl beta-D-glucopyranoside;CHEBI:136667;n-Octyl- beta -D-glucopyranoside;""n-Octyl--D-glucopyranoside;OG;OGP"";Tox21_302162;beta-D-Glucopyranoside, octyl (9CI);AKOS015919434;CCG-233290;Glucopyranoside, octyl, beta-D- (8CI);NCGC00255887-01;AS-18093;N-OCTYL-.BETA.-D-GLUCOSIDE [MI];CAS-29836-26-8;DS-021969;HY-116285;CS-0064659;O0232;Octyl beta-D-glucopyranoside, >=98% (GC);A15461;F14806;M02217;Q7077127;Octyl beta-D-glucopyranoside, BioXtra, >=98% (GC);Octyl beta-D-glucopyranoside, Vetec(TM) reagent grade, 98%;WURCS=2.0/1,1,0/[a2122h-1b_1-5_1*OCCCCCCCC]/1/;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)-tetrahydro-2H-pyran-3,4,5-triol;""Beta-Octylglucoside; octyl beta-D-glucoside; octyl D-glucoside; octyl glucoside"";NCGC00385963-01!(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol;NCGC00385963-01"	292.188589	0.1633999999999998	negative	nihnp	pluskal_nih_08P_C2_id
AIHVXKPMAWGFLZ-UHFFFAOYSA-N	AIHVXKPMAWGFLZ	CCC1OC(=O)c2c1ccc(O)c2	CCC1OC(=O)c2c1ccc(O)c2	NCGC00385964-01!3-ethyl-6-hydroxy-3H-2-benzofuran-1-one	NCGC00385964-01!3-ethyl-6-hydroxy-3H-2-benzofuran-1-one;NCGC00385964-01	178.062994	1.44187	negative	nihnp	pluskal_nih_08P_C2_id
NZVQLVGOZRELTG-UHFFFAOYSA-N	NZVQLVGOZRELTG	COc1c2c(=O)cc(C)oc2cc2c1cco2	COc1c2c(=O)cc(C)oc2cc2c1cco2	Visnagin	"Visnagin;82-57-5;Desmethoxykhellin;Visnagidin;Visnagine;4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one;5-Methoxy-2-methylfuranochromone;4-methoxy-7-methylfuro[3,2-g]chromen-5-one;4-Methoxy-7-methyl-furo[3,2-g]chromen-5-one;CHEMBL45176;P64438MLBW;CHEBI:10002;NSC-100593;5H-Furo[3,2-g][1]benzopyran-5-one, 4-methoxy-7-methyl-;5H-FURO(3,2-g)(1)BENZOPYRAN-5-ONE, 4-METHOXY-7-METHYL-;4-Methoxy-7-methylfuro(3,2-g)chromen-5-one;""Desmethoxykhellin; NSC 100593; Visnagidin; Visnagine"";SR-01000765669;EINECS 201-430-3;NSC 100593;BRN 0234955;4-Methoxy-7-methyl-5H-furo[3,2-g][1]benZopyran-5-one;UNII-P64438MLBW;4-METHOXY-7-METHYL-5H-FURO(3,2-G)(1)BENZOPYRAN-5-ONE;5H-Furo[3,2-g][1]benzopyran-5-one,4-methoxy-7-methyl-;4-Methoxy-7-methyl-5H-furo(3,2-g)(1)-benzopyran-5-one;Spectrum_001227;SpecPlus_000453;VISNAGIN [MI];Spectrum2_001796;Spectrum3_001340;Spectrum4_001766;Spectrum5_000351;Oprea1_854963;BSPBio_003099;GTPL433;KBioGR_002251;KBioSS_001707;SPECTRUM310041;5-19-06-00030 (Beilstein Handbook Reference);MLS000697721;DivK1c_006549;SCHEMBL498450;SPBio_001751;MEGxp0_000332;KBio1_001493;KBio2_001707;KBio2_004275;KBio2_006843;KBio3_002319;NZVQLVGOZRELTG-UHFFFAOYSA-;DTXSID50231509;FUK-724;HMS2268P15;HY-N1082;5H-Furo[3, 4-methoxy-7-methyl-;BBL027492;BDBM50051349;CCG-38444;LMPK13110003;MFCD00005008;NSC100593;STL372894;AKOS015955735;SDCCGMLS-0066603.P001;NCGC00095626-01;NCGC00095626-02;NCGC00178297-01;SMR000112234;VS-08551;DB-056633;CS-0016370;FT-0603293;C09049;EN300-6745554;L000822;4-methoxy-7-methylpyrano[3,2-f][1]benzoxol-5-one;Q7936365;SR-01000765669-3;SR-01000765669-4;4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one #;BRD-K68995359-001-02-8;BRD-K68995359-001-06-9;4-Methoxy-7-methyl-5H-furo[3,2-g]-1-benzopyran-5-one;4-Methoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one, 97%;NCGC00095626-04"	230.057909	2.38215	positive	nihnp	pluskal_nih_08P_C3_id
DCYOADKBABEMIQ-OWMUPTOHSA-N	DCYOADKBABEMIQ	CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	Myricitrin	Myricitrin;17912-87-7;Myricitroside;Myricetrin;Myricitrine;Myricetin 3-O-rhamnoside;Myricetol 3-rhamnoside;Myricetin 3-rhamnoside;Myricetin 3-O-alpha-L-rhamnopyranoside;5Z0ZO61WPJ;MLS000574998;CHEBI:70082;NSC19803;NSC-19803;5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;SMR000232363;Myricetin 3-O-alpha-L-rhamnoside;3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one;5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one;3,3',4',5,5',7-Hexahydroxyflavone, 3-rhamnoside;MFCD00016930;3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one;4H-1-Benzopyran-4-one, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-;5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside;Flavone,3,3',4',5,5',7-hexahydroxy-,3-rhamnoside;UNII-5Z0ZO61WPJ;Myricitrin (7);4H-1-BENZOPYRAN-4-ONE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-;Myricetin 3-O-.alpha.-L-rhamnopyranoside;EINECS 241-856-7;NSC 19803;myricetin-3-rhamnoside;Myricetin 3- rhamnoside;Myricitrin (Myricitrine);MYRICITRIN [INCI];5,7-Dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-(3,4,5-trihydroxy-phenyl)-1-benzopyran-4-one;SCHEMBL226022;Myricitrin, analytical standard;CHEMBL522983;MEGxp0_000257;FEMA NO. 4491;ACon1_000103;BDBM34753;cid_5281673;DTXSID40170771;BDBM153266;HMS2218N08;5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;HY-N0152;Myricitrin, >=99.0% (HPLC);AC-638;MYRICETIN 3-O-RHAMNOPYRANOSIDE;AKOS015896842;CCG-208406;NCGC00163596-01;NCGC00163596-02;5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;BS-16289;CS-0007883;S2327;(3-PHENYLAMINOCARBONYLPHENYL)BORONICACID;MYRICETIN 3-O-.ALPHA.-L-RHAMNPYRONOSIDE;SR-01000712005;Myricitrin, primary pharmaceutical reference standard;Q6948223;SR-01000712005-3;3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one;3-[(6-deoxy-|A-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one;5,7-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one;5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromone;5,7-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-one;NCGC00163596-04	464.095476	-2.4887100000000006	negative	nihnp	pluskal_nih_08P_C3_id
IPWPEUJWMOPJDG-MOPGFXCFSA-N	IPWPEUJWMOPJDG	CC(C)=CCc1c2OC(c3ccc(O)cc3)C(O)C(=O)c2c(O)cc1O	CC(C)=CCc1c2O[C@@H](c3ccc(O)cc3)[C@H](O)C(=O)c2c(O)cc1O	(2S,3S)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	(2S,3S)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one;NCGC00347385-02	356.125988	0.9756299999999998	negative	nihnp	pluskal_nih_08P_C3_id
ZONJATNKKGGVSU-UHFFFAOYSA-N	ZONJATNKKGGVSU	CC(C)CCCCCCCCCCCCC(=O)O	CC(C)CCCCCCCCCCCCC(=O)O	14-Methylpentadecanoic acid	14-Methylpentadecanoic acid;Isohexadecanoic acid;ISOPALMITIC ACID;32844-67-0;4669-02-7;Pentadecanoic acid, 14-methyl-;IHU3LRR6SX;14-methyl pentadecylic acid;14-methyl-pentadecanoic acid;EINECS 251-256-7;UNII-IHU3LRR6SX;SCHEMBL398305;DTXSID9067726;CHEBI:84890;LMFA01020010;BS-1366;HY-W127484;Isopalmitic acid, >=98% (capillary GC);W-110827;Q27158155;NCGC00385942-01	256.24023	5.408200000000004	missing	nihnp	pluskal_nih_08P_C3_id
ACGWJYPSNRKNPW-SRNLTMNISA-N	ACGWJYPSNRKNPW	COc1cc(O)c2c(=O)cc(C3(O)C=CC(OC4OC(CO)C(O)C(O)C4O)C=C3)oc2c1	COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1	MEGxp0_000166	MEGxp0_000166;ACon0_001040;2-(4-beta-d-glucosyloxy-1-hydroxy-2,5-cyclohexadienyl)-5-hydroxy-7-methoxychromone;NCGC00386048-01!5-hydroxy-2-[1-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,5-dien-1-yl]-7-methoxychromen-4-one;NCGC00386048-01	464.131862	-1.5021600000000002	both	nihnp	pluskal_nih_08P_C3_id
CAENGMLSMONNBU-QLYOBGCHSA-N	CAENGMLSMONNBU	CC1OC(Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Multinoside A	Multinoside A;59262-54-3;Quercetin 3-glucosyl-(1->4)-rhamnoside;4H-1-Benzopyran-4-one, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;Quercetin 5-Glc-Rha;CHEBI:81186;DTXSID801317505;Quercetin 3-(4-glucosylrhamnoside);C17563;Q27155132;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside;NCGC00386049-01	610.153385	-3.907699999999999	both	nihnp	pluskal_nih_08P_C3_id
ZEKXCIHGJAZTEW-VLXBDIDVSA-N	ZEKXCIHGJAZTEW	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	Comanthoside B	Comanthoside B;Comanthosid B;HY-N7643;CS-0134942;NCGC00386050-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid;NCGC00386050-01	490.111126	-1.304389999999998	both	nihnp	pluskal_nih_08P_C3_id
DBPWCIPDCMVUFT-UHFFFAOYSA-N	DBPWCIPDCMVUFT	C=C(C)C(O)C(OC)c1c2oc(=O)ccc2ccc1OC	C=C(C)C(O)C(OC)c1c2oc(=O)ccc2ccc1OC	Murracarpin	Murracarpin;120786-76-7;Albiflorin-3;DTXSID101347907;8-(2-hydroxy-1-methoxy-3-methylbut-3-enyl)-7-methoxychromen-2-one;NCGC00381298-02	290.115424	2.3804500000000006	positive	nihnp	pluskal_nih_08P_C4_id
CJJJQWAYMRTLJT-UHFFFAOYSA-N	CJJJQWAYMRTLJT	COc1c(CCCc2ccc(O)cc2)ccc(O)c1	COc1c(CCCc2ccc(O)cc2)ccc(O)c1	Broussonin B	Broussonin B;73731-86-9;4-[3-(4-hydroxyphenyl)propyl]-3-methoxyphenol;BroussoninB;CHEMBL463454;SCHEMBL6822049;GLXC-18487;BDBM50380997;AKOS032948864;4-3-(4-ydroxyphenyl)ropyl]-3-ethoxyphenol;B0005-458170;NCGC00385943-01	258.125594	1.7850499999999998	missing	nihnp	pluskal_nih_08P_C4_id
MSNVBURPCQDLEP-UHFFFAOYSA-N	MSNVBURPCQDLEP	COc1cc(O)c(CCCc2ccc(O)cc2)cc1	COc1cc(O)c(CCCc2ccc(O)cc2)cc1	Broussonin A	Broussonin A;73731-87-0;2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol;CHEMBL465879;BroussoninA;Biooussonin A;SCHEMBL774802;DTXSID901317996;HY-N2960;BDBM50251012;CS-0023594;4-[3-(2-Hydroxy-4-methoxyphenyl)propyl]phenol;NCGC00385944-01	258.125594	1.7850499999999998	missing	nihnp	pluskal_nih_08P_C4_id
XQAQIFDOJYUBEV-UHFFFAOYSA-N	XQAQIFDOJYUBEV	COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(C)C2(C)O)c1	COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(C)C2(C)O)c1	NCGC00385945-01!1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-naphthalene-2,7-diol	NCGC00385945-01!1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-naphthalene-2,7-diol;NCGC00385945-01	344.162374	1.17633	missing	nihnp	pluskal_nih_08P_C4_id
DQTMTQZSOJMZSF-UHFFFAOYSA-N	DQTMTQZSOJMZSF	CCCCCCCCCCCCCCCc1c(O)c(O)ccc1	CCCCCCCCCCCCCCCc1c(O)c(O)ccc1	3-Pentadecylcatechol	3-Pentadecylcatechol;Dihydrorhengol;Tetrahydrourushiol;3-n-Pentadecylcatechol;Hydroureshiol;492-89-7;3-Pentadecacatechol;3-n-Pentadecylpyrocatechol;Hydrourushiol;urushiol i;3-Pentadecylpyrocatechol;3-pentadecylbenzene-1,2-diol;3-PDC;Pyrocatechol, 3-pentadecyl-;CHEBI:59111;1,2-Benzenediol, 3-pentadecyl-;CHEMBL8087;51M8X101ML;NSC-403211;USAF uctl-1803;NSC 403211;BRN 1885390;UNII-51M8X101ML;3-Pentadecyl-1,2-benzenediol;pentadecylcatechol;1, 3-pentadecyl-;3-(pentadecyl)-catechol;URUSHIOL I [MI];Epitope ID:122677;Urushiol I (C15:0);WLN: QR BQ C15;4-06-00-06109 (Beilstein Handbook Reference);(15:0)-URUSHIOL;SCHEMBL554986;3-Pentadecyl-benzene-1,2-diol;DTXSID70197714;3-PENTADECYLCATECHOL [MI];URUSHIOL, (15:0)-;(15:0)-URUSHIOL [MI];BDBM50469662;LMPK15020001;NSC403211;NCGC00386000-01!3-pentadecylbenzene-1,2-diol;Q27104847;6F8;NCGC00386000-01	320.27153	5.751970000000008	negative	nihnp	pluskal_nih_08P_C4_id
BMSPEISBKGSBTR-UHFFFAOYSA-N	BMSPEISBKGSBTR	COc1cc(CCc2cc(OC)c(O)cc2)cc(O)c1	COc1cc(CCc2cc(OC)c(O)cc2)cc(O)c1	83088-28-2	83088-28-2;3',4-dihydroxy-3,5'-dimethoxybibenzyl;Phenol, 4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-;Gigantol(Dendrophenol);CHEMBL219553;DTXSID101287414;3',5-Dimethoxybibenzyl-3,4'-diol;BDBM50346823;E88569;NCGC00386002-01!4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol;NCGC00386002-01	274.120509	0.94114	missing	nihnp	pluskal_nih_08P_C4_id
ZQSIJRDFPHDXIC-UHFFFAOYSA-N	ZQSIJRDFPHDXIC	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2	daidzein	"daidzein;486-66-8;4',7-Dihydroxyisoflavone;7,4'-Dihydroxyisoflavone;Daidzeol;7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one;7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-;C15H10O4;7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone;4,7-Dihydroxyisoflavone;MFCD00016954;Daidzein-3,5,8-d3;CHEMBL8145;d-(+)-alpha-methylbenzylamine;DTXSID9022310;CHEBI:28197;6287WC5J2L;Daidzein,(S);7-Hydroxy-3-(4-hydroxy-phenyl)-chromen-4-one;DTXCID102310;CAS-486-66-8;SMR000326832;CCRIS 7600;K 251b;SR-01000075492;EINECS 207-635-4;BRN 0231523;4',7-Dihydroxy-iso-flavone;UNII-6287WC5J2L;Isoflavone, 4',7-dihydroxy-;NPI 031E;Daidzein (DAI);Spectrum_000255;Tocris-1417;7-Hydroxy-3-(4-hydroxy-phenyl)-chromone;DAIDZEIN [INCI];DAIDZEIN [MI];BiomolKI_000060;Spectrum2_000053;Spectrum3_000191;Spectrum4_001964;Spectrum5_000857;Lopac-D-7802;DAIDZEIN [MART.];BiomolKI2_000066;DAIDZEIN [USP-RS];DAIDZEIN [WHO-DD];UPCMLD-DP052;4',7-dihydroxy isoflavone;7-HYDROXY-3-(4-HYDROXYPHENYL)CHROMONE;4',7-dihydroxy-Isoflavone;Lopac0_000412;Oprea1_182317;Oprea1_305345;SCHEMBL19814;BSPBio_001741;Daidzein, analytical standard;KBioGR_002432;KBioSS_000735;SPECTRUM200789;5-18-04-00089 (Beilstein Handbook Reference);MLS000859973;MLS001304056;MLS006011853;BIDD:ER0120;DivK1c_001023;SPBio_000205;Daidzein, >=98%, synthetic;BMK1-F12;GTPL2828;MEGxm0_000123;NPI-031E;d-(+)-alpha-methylbenzyl amine;UPCMLD-DP052:001;ACon0_001477;ACon1_000543;BDBM23420;HMS503M07;K-251b;KBio1_001023;KBio2_000735;KBio2_003303;KBio2_005871;KBio3_001241;4',7-Dihydroxyisoflavone, 97%;NINDS_001023;7,4'-Dihydroxy-isoflavone (3a);HMS1922P18;HMS2233H24;HMS3261C06;HMS3267J04;HMS3370C03;HMS3412O12;HMS3468L18;HMS3649B20;HMS3655A18;HMS3676O12;ALBB-015933;AMY25222;BCP28286;HY-N0019;Tox21_201444;Tox21_303650;Tox21_500412;BBL010490;CCG-38357;HB2488;LMPK12050038;s1849;STK801626;Daidzein (4',7-Dihydroxyisoflavone);7-hydroxy-3-(4-hydroxyphenyl)-4H-;AKOS002385052;AC-6035;Daidzein, purum, >=98.0% (TLC);DB13182;KS-5260;LP00412;SDCCGMLS-0066422.P001;SDCCGSBI-0050397.P003;IDI1_001023;SMP1_000089;NCGC00015365-01;NCGC00015365-02;NCGC00015365-03;NCGC00015365-04;NCGC00015365-05;NCGC00015365-06;NCGC00015365-07;NCGC00015365-08;NCGC00015365-09;NCGC00015365-10;NCGC00015365-11;NCGC00015365-12;NCGC00015365-13;NCGC00015365-14;NCGC00015365-15;NCGC00015365-16;NCGC00015365-17;NCGC00015365-18;NCGC00015365-31;NCGC00025156-01;NCGC00025156-02;NCGC00025156-03;NCGC00025156-04;NCGC00025156-05;NCGC00025156-06;NCGC00025156-07;NCGC00025156-08;NCGC00025156-09;NCGC00025156-10;NCGC00168978-01;NCGC00168978-02;NCGC00257367-01;NCGC00258995-01;NCGC00261097-01;SY049259;BB 0259520;D2668;EU-0100412;FT-0603419;FT-0665448;FT-0665449;SW218107-2;7-hydroxy-3-(4-hydroxyphenyl)-chromen-4-one;D 7802;EN300-116213;S00273;US8552057, 7;AB00052712-08;AB00052712_10;DAIDZEIN (CONSTITUENT OF ASTRAGALUS) [DSC];Daidzein, primary pharmaceutical reference standard;Q408732;DAIDZEIN (CONSTITUENT OF RED CLOVER) [DSC];Q-200924;SR-01000075492-1;SR-01000075492-3;SR-01000075492-7;SR-01000075492-8;BRD-K42095107-001-02-3;BRD-K42095107-001-05-6;BRD-K42095107-001-08-0;SR-01000075492-12;7-Hydroxy-3-(4-hydroxyphenyl)-4H-1- benzopyran-4-one;80E3ED75-D852-4D97-9BD6-B5ADE7EA25A1;DAIDZEIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC];Z1494829514;Daidzein, United States Pharmacopeia (USP) Reference Standard;""Daidzein, Pharmaceutical Secondary Standard; Certified Reference Material"";ZF1;NCGC00015365-21"	254.057909	2.03783	both	nihnp	pluskal_nih_08P_C5_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	"citric acid;77-92-9;Citric acid, anhydrous;2-hydroxypropane-1,2,3-tricarboxylic acid;Aciletten;Anhydrous citric acid;Citro;Citretten;Chemfill;Hydrocerol A;1,2,3-Propanetricarboxylic acid, 2-hydroxy-;Citric acid anhydrous;Kyselina citronova;2-hydroxy-1,2,3-propanetricarboxylic acid;2-Hydroxytricarballylic acid;Caswell No. 221C;3-Carboxy-3-hydroxypentane-1,5-dioic acid;FEMA No. 2306;2-Hydroxypropanetricarboxylic acid;FEMA Number 2306;K-Lyte;Kyselina citronova [Czech];K-Lyte DS;Citric acid,anhydrous;CCRIS 3292;HSDB 911;EPA Pesticide Chemical Code 021801;Citricum acidum;Citric acid monoglyceride;Uro-trainer;AI3-06286;Suby G;NSC 30279;NSC 626579;BRN 0782061;MFCD00011669;NSC-30279;NSC-626579;CHEMBL1261;XF417D3PSL;Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech];DTXSID3020332;Kyselina 2-hydroxy-1,2,3-propantrikarbonova;CHEBI:30769;.beta.-Hydroxytricarballylic acid;citr;NSC30279;NSC626579;NSC-112226;Citric acid bp;Citric acid, 99%;NCGC00090954-03;E330;2-hydroxy-1,2,3-propanetricarboxyic acid;Citric acid,hydrous;E 330;beta-Hydroxytricarballylic acid;Citric acid, hydrous;CITRATE ANION;DTXCID50332;INS NO.330;Citric acid [USAN:JAN];CAS-77-92-9;INS-330;1,3-Propanetricarboxylic acid, 2-hydroxy-;10402-15-0;EINECS 201-069-1;UNII-XF417D3PSL;E-330;Citraclean;Citronensaeure;Acidum citricum;citric-acid;Anhydrous citrate;2fwp;4aci;4nrm;H3cit;Citric acid, anhydrous [USP:JAN];Citric Acid,(S);Citric acid (8CI);K-Lyte (Salt/Mix);1i2s;1o4l;1rq2;1y4a;2bo4;2c4v;2fw6;4to8;Citraclean (Salt/Mix);Citric acid-[13C6];Citric Acid (Anhydrous);Spectrum3_001850;WLN: QV1XQVQ1VQ;beta-Hydroxytricarballylate;cid_311;K-Lyte/Cl (Salt/Mix);CITRIC ACID [MI];K-Lyte DS (Salt/Mix);Acidum citricum monohydrate;bmse000076;HOC(CH2COOH)2COOH;EC 201-069-1;CITRIC ACID [FHFI];CITRIC ACID [HSDB];NCIStruc1_000057;NCIStruc2_000099;NCIOpen2_004062;NCIOpen2_004502;Oprea1_502996;BSPBio_003240;Citric acid anhydrous (JAN);4-03-00-01272 (Beilstein Handbook Reference);Citric Acid, anhydrous, USP;MLS001066346;CITRIC ACID [WHO-DD];citric acid (Fragrance Grade);Citric acid, anhydrous (USP);CITRICUM ACIDUM [HPUS];Anhydrous citric acid (JP17);GTPL2478;Citric Acid (Industrial Grade);Citric acid, analytical standard;BDBM14672;Citric acid, p.a., 99.5%;KBio3_002740;4o61;Citric acid, Electrophoresis Grade;HMS1787N01;HMS2268B04;Pharmakon1600-01300013;ANHYDROUS CITRIC ACID [II];ANHYDROUS CITRIC ACID [JAN];HY-N1428;STR12052;Tox21_113436;Tox21_202405;Tox21_300124;BBL002530;NSC759606;s5761;STK286098;CITRIC ACID,ANHYDROUS [VANDF];AKOS000119911;ANHYDROUS CITRIC ACID [MART.];Citric acid, LR, anhydrous, >=99%;2-hydroxy-1,2,3-propanetricarboxylate;ACIDUM CITRICUM [WHO-IP LATIN];CS-6965;DB04272;3-Carboxy-3-hydroxypentane-1,5-dioate;Citric acid, >=99.5%, FCC, FG;Citric acid, ACS reagent, >=99.5%;Citric Acid, anhydrous powder, A.C.S.;2-Hydroxy-1,3-propanetricarboxylic acid;CITRIC ACID, ANHYDROUS [WHO-IP];NCGC00090954-01;NCGC00090954-02;NCGC00090954-04;NCGC00090954-05;NCGC00254055-01;NCGC00259954-01;2-hydroxypropane-1,2,3-tricarboxylicacid;BP-31028;Citric Acid, anhydrous granular, A.C.S.;NCI60_022579;SMR000471840;SBI-0206765.P001;Citric acid, SAJ first grade, >=99.5%;2-Hydroxy-1,2,3-propane tricarboxylic acid;2-Hydroxy-1,2,3-propanenetricarboxylic acid;ANHYDROUS CITRIC ACID [USP MONOGRAPH];C1949;CITRIC ACID, ANHYDROUS [EP IMPURITY];Citric acid, Vetec(TM) reagent grade, 99%;FT-0623957;FT-0665073;FT-0728530;CITRIC ACID, ANHYDROUS [USP IMPURITY];CLENPIQ COMPONENT ANHYDROUS CITRIC ACID;EN300-16683;C00158;D00037;AE-562/40806920;ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ;Citric acid, BioUltra, anhydrous, >=99.5% (T);Q159683;J-520099;1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI);Citric acid, certified reference material, TraceCERT(R);Citric acid, meets USP testing specifications, anhydrous;F2191-0222;8F5D336A-442D-434A-9FB0-E400FF74E343;Citrate standard for IC, 1000 mg/L, analytical standard;1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID);Citric acid, United States Pharmacopeia (USP) Reference Standard;CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC];Citric acid, anhydrous, cell culture tested, plant cell culture tested;Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard;Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%;CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC];""Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material"";141633-96-7;Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance);NCGC00090954-09"	192.027003	-1.2484999999999995	negative	nihnp	pluskal_nih_08P_C5_id
UFCLZKMFXSILNL-PSEXTPKNSA-N	UFCLZKMFXSILNL	O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=Cc1cc(O)c(O)cc1	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1	3,4-Dicaffeoylquinic acid	3,4-Dicaffeoylquinic acid;Isochlorogenic acid b;14534-61-3;(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid;3,4-Di-O-Caffeoylquinic acid;4,5-Dicqa;CHEBI:5995;CHEMBL249448;45777W94HK;89886-31-7;Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-;Cyclohexanecarboxylic acid, 3,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-;3,4-dicaffeoyl quinic acid;102851-07-0;IsochlorogenicacidB;Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, (1R,3S,4S,5S)-rel-;Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)-;Isochlorogenic-acid-B;3,4-dicaffeoylquinate;Rel-3,4-Dicaffeoylquinic Acid;4,5-Di-O-caffeoylquinic acid?;Quinic acid 3,4-di-O-caffeate;SCHEMBL12246115;UNII-45777W94HK;ACon1_002212;GTPL12549;HY-N0057;BDBM50362838;MFCD22375481;s9274;AKOS026673963;CCG-269822;CS-3769;NCGC00179718-01;AS-74985;Q-100168;Q27106970;3,4-Di-O-caffeoylquinic acid, >=90% (LC/MS-ELSD);(1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-3,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid;NCGC00179718-03	516.126776	-0.9294600000000004	both	nihnp	pluskal_nih_08P_C5_id
PTYKSEHNIOQJNZ-UHFFFAOYSA-N	PTYKSEHNIOQJNZ	COc1c(-c2coc3c(CC=C(C)C)c4c(C=CC(C)(C)O4)c(O)c3c2=O)ccc(O)c1	COc1c(-c2coc3c(CC=C(C)C)c4c(C=CC(C)(C)O4)c(O)c3c2=O)ccc(O)c1	3-(2-Methoxy-4-hydroxyphenyl)-5-hydroxy-8,8-dimethyl-10-prenyl-4H,8H-benzo[1,2-b:5,4-b']dipyran-4-one	3-(2-Methoxy-4-hydroxyphenyl)-5-hydroxy-8,8-dimethyl-10-prenyl-4H,8H-benzo[1,2-b:5,4-b']dipyran-4-one;NCGC00347545-02!5-hydroxy-7-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one;NCGC00347545-02	434.172939	3.705090000000003	positive	nihnp	pluskal_nih_08P_C5_id
HCVBQXINVUFVCE-UHFFFAOYSA-N	HCVBQXINVUFVCE	COC(=O)C(O)(CC(=O)O)CC(=O)O	COC(=O)C(O)(CC(=O)O)CC(=O)O	3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid	3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid;3-hydroxy-3-methoxycarbonylpentanedioic acid;6-Methyl citrate;CHEMBL235362;SCHEMBL2744420;2-Hydroxy-1,2,3-propanetricarboxylic Acid 2-Methyl Ester;CHEBI:167716;methyl 3-carboxy-2-carboxymethyl-2-hydroxypropanoate;NCGC00385888-01	206.042653	-1.1600999999999997	negative	nihnp	pluskal_nih_08P_C5_id
WLRXMMDATRQQNQ-UHFFFAOYSA-N	WLRXMMDATRQQNQ	C=C(C)C1Cc2c3oc(=O)ccc3ccc2O1	C=C(C)C1Cc2c3oc(=O)ccc3ccc2O1	Angenomalin	Angenomalin;18199-64-9;8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one;Majurin;FT-0775490;NCGC00385940-01!8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one;33792-75-5;NCGC00385940-01	228.078644	2.626950000000001	missing	nihnp	pluskal_nih_08P_C5_id
CEVCTNCUIVEQOY-XOPOGPEOSA-N	CEVCTNCUIVEQOY	COC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C	CO[C@@H]1[C@H](O)CCC2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	CHEBI:181052	CHEBI:181052;NCGC00380617-01;(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;NCGC00380617-01_C16H26O4_1-Oxaspiro[2.5]octan-6-ol, 5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-, (3R,4S,5S,6R)-	282.183109	2.0551	positive	nihnp	pluskal_nih_09P_A2_id
DQQCCKFZJNINST-VCPZKGNQSA-N	DQQCCKFZJNINST	CC1NC2N(C1=O)c1ccccc1C2(O)CC1C(=O)NC(C)c2nc3ccccc3c(=O)n21	C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21	FUMIQUINAZOLINE A	FUMIQUINAZOLINE A;140715-85-1;CHEBI:64546;(1S,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione;(1S,4R)-4-{[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione;2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-;CHEMBL2229120;SCHEMBL12931221;DTXSID801017927;NCGC00380614-01;C22147;Q27133341;FQA;NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-	445.175004	1.0521399999999996	both	nihnp	pluskal_nih_09P_A2_id
BXFOFFBJRFZBQZ-FHAHJZMBSA-N	BXFOFFBJRFZBQZ	CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2	CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	T-2 TOXIN	T-2 TOXIN;SCHEMBL16445415;CHEBI:181947;21259-20-1;NCGC00380615-01;C09738;Q27108369;[(1S,2R,4S,7R,9R,10R,11S,12R)-11-Acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate;NCGC00380615-01_C24H34O9_(3alpha,4beta,8alpha,12R)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate	466.220283	1.6926999999999996	positive	nihnp	pluskal_nih_09P_A2_id
GXCGYHWSYNQVHU-WHUQXZQWSA-N	GXCGYHWSYNQVHU	CC1=CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=CC(=O)OCC1)C3(C)C21CO1	CC1=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=CC(=O)OCC1)[C@@]3(C)[C@]21CO1	NCGC00380618-01_C27H32O8_(1'R,3'R,8'R,12'E,18'E,20'Z,24'R,25'S)-5',13',25'-Trimethyl-11'H,17'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.0~3,8~.0~8,25~]heptacosa[4,12,18,20]tetraene]-11',17',22'-trione	NCGC00380618-01_C27H32O8_(1'R,3'R,8'R,12'E,18'E,20'Z,24'R,25'S)-5',13',25'-Trimethyl-11'H,17'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.0~3,8~.0~8,25~]heptacosa[4,12,18,20]tetraene]-11',17',22'-trione	484.209718	3.119900000000002	missing	nihnp	pluskal_nih_09P_A2_id
JJWKFIISZGZPHY-PTNCSMPOSA-N	JJWKFIISZGZPHY	CC(C)C(C(=O)O)N1Cc2c3OC4(Cc3c(O)cc2C1=O)C(C)CCC1C(C)(C)C(O)C(O)CC14C	CC(C)[C@@H](C(=O)O)N1Cc2c3O[C@]4(Cc3c(O)cc2C1=O)[C@H](C)CCC1C(C)(C)[C@H](O)[C@H](O)C[C@@]14C	(2S)-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid	(2S)-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid;685141-56-4;DTXSID101346723;NCGC00380616-01;(2S)-3-Methyl-2-[(2R,2'R,6'S,7'R,8a'S)-4,6',7'-trihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl]butanoic acid;NCGC00380616-01_C28H39NO7_Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalene]-7(3H)-acetic acid, 3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-alpha-(1-methylethyl)-6-oxo-, (alphaS,2R,2'R,6'S,7'R,8'aS)-	501.272653	2.2460499999999994	both	nihnp	pluskal_nih_09P_A2_id
KNSDITCTAHCCEB-UHFFFAOYSA-N	KNSDITCTAHCCEB	NC1Nc2ccccc2C1(N)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC1=O	NC1Nc2ccccc2C1(N)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC1=O	NCGC00347844-02	NCGC00347844-02;3,6-dibenzyl-9-[(2,3-diamino-1,2-dihydroindol-3-yl)methyl]-1,4,7-triazonane-2,5,8-trione;NCGC00347844-02_C29H32N6O3_3,6-Dibenzyl-9-[(2,3-diamino-2,3-dihydro-1H-indol-3-yl)methyl]-1,4,7-triazonane-2,5,8-trione	512.253589	0.3496600000000037	missing	nihnp	pluskal_nih_09P_A2_id
LIHVMLWWVHJRMA-UHFFFAOYSA-N	LIHVMLWWVHJRMA	CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1	CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1	MEGxm0_000141	MEGxm0_000141;NCGC00380613-01;NCGC00380613-01_C41H52N8O9_Cyclo[glycylprolyltryptophylglycyl-beta-hydroxy-3-(3-methyl-2-buten-1-yl)tyrosylglycylvalyl]	800.385725	-0.93305999999999	both	nihnp	pluskal_nih_09P_A2_id
NLFUQHCGODFTIB-UHFFFAOYSA-N	NLFUQHCGODFTIB	COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)OC6OC(CO)C(O)C(O)C6NC(C)=O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O	COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)OC6OC(CO)C(O)C(O)C6NC(C)=O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O	ACon1_001668	ACon1_001668;NCGC00180267-01;NCGC00180267-02;BRD-A82289744-001-01-6;NCGC00180267-02_C47H78N2O15_Hexopyranoside, 1-[7-[2-[1-[[2-(acetylamino)-2-deoxy-6-O-methylhexopyranosyl]oxy]-1-methylethyl]-3,4,4a,7,8,8a-hexahydro-4a-methyl-2H-1-benzopyran-6-yl]dodecahydro-5-hydroxy-6a,9b-dimethylindeno[5,4-b]pyran-3-yl]-1-methylethyl 2-(acetylamino)-2-deoxy-	910.54022	1.743400000000006	both	nihnp	pluskal_nih_09P_A2_id
HWMMWMJBUOCCFZ-XYEXOTNWSA-N	HWMMWMJBUOCCFZ	CC1CC(O)C=CC(O)C(O)CC(=O)O1	C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1	Decarestrictine D	Decarestrictine D;(4S,5S,6E,8S,10R)-4,5,8-trihydroxy-10-methyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one;MEGxm0_000319;ACon0_000184;ACon1_002336;CHEBI:181169;(2R,4S,5E,7S,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one;NCGC00380632-01;NCGC00380632-01_C10H16O5_(4S,5S,6E,8S,10R)-4,5,8-Trihydroxy-10-methyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one	216.099774	-0.6492000000000002	missing	nihnp	pluskal_nih_09P_A3_id
DPBOXKYWJVXMAW-UHFFFAOYSA-N	DPBOXKYWJVXMAW	CC1=C2C=C(CO)C(CO)CCC2(C)CCC1=O	CC1=C2C=C(CO)C(CO)CCC2(C)CCC1=O	6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one	6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one;CHEBI:181601;NCGC00380624-01;NCGC00380624-01_C15H22O3_7,8-Bis(hydroxymethyl)-1,4a-dimethyl-3,4,4a,5,6,7-hexahydro-2H-benzo[7]annulen-2-one	250.156895	1.9931	missing	nihnp	pluskal_nih_09P_A3_id
WTQWDNIIFGEBSZ-ROAVRGLVSA-N	WTQWDNIIFGEBSZ	CC1CCCCC2C(=O)C=CC(O)C2CC(=O)O1	CC1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1	(8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione	(8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione;ACon1_002399;CHEBI:181580;NCGC00169882-01;NCGC00169882-02;BRD-A00707063-001-01-9;NCGC00169882-02_C14H20O4_(8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione	252.136159	1.6144	missing	nihnp	pluskal_nih_09P_A3_id
NEGCNVRPGPHOAR-CCLLZULESA-N	NEGCNVRPGPHOAR	COc1c(CC=C(C)CCC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C	COc1c(C/C=C(\C)CC/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C	Mycophenolic acid IV	Mycophenolic acid IV;(4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid;74838-16-7;SCHEMBL5007653;CHEBI:190934;DTXSID401345693;NCGC00380628-01;(4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzouran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid;NCGC00380628-01_C22H28O6_(4E,8E)-10-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4,8-dimethyl-4,8-decadienoic acid	388.188589	3.316060000000001	both	nihnp	pluskal_nih_09P_A3_id
NGOLMNWQNHWEKU-XMMPIXPASA-N	NGOLMNWQNHWEKU	COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1	COC(=O)[C@]1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1	butyrolactone i	butyrolactone i;CHEMBL517026;87414-49-1;(+)-3''-Dimethylallyl-butyrolactone II;(2R)-2,5-Dihydro-4-hydroxy-2-[[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-2-furancarboxylic acid, methyl ester;4'-O-Demethylversicolactone D;MEGxm0_000072;SCHEMBL15162502;ACon0_000841;ACon1_002427;DTXSID50236337;BDBM50453566;CCG-208782;NCGC00169858-01;NCGC00169858-03;HY-111237;CS-0034724;2-(3-(3-Methyl-2-butenyl)-4-hydroxybenzyl)-3-(4-hydroxyphenyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-2beta-carboxylic acid methyl ester;methyl (R)-4-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)benzyl)-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate;NCGC00169858-03_C24H24O7_Methyl (2R)-4-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzyl]-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydro-2-furancarboxylate	424.152203	2.4979499999999994	negative	nihnp	pluskal_nih_09P_A3_id
BLUQBEZYLPEUCP-FOFCMSCHSA-N	BLUQBEZYLPEUCP	CC(=O)OC1CCC(C)OC12OC=C1C(=O)C(C)(OC(C)=O)C(=O)C(O)=C1C2OC(C)=O	CC(=O)O[C@@H]1C2=C(O)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(C)=O	NCGC00380620-01	NCGC00380620-01;NCGC00380620-01_C21H24O11_(3R,3'R,4R,6'S,7R)-5-Hydroxy-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate	452.131862	0.9447999999999994	negative	nihnp	pluskal_nih_09P_A3_id
WENVIACWNHYPLR-KUNUJKOTSA-N	WENVIACWNHYPLR	CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc3C(=O)N(CCCC(=O)O)Cc3c1O2	C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N(CCCC(=O)O)Cc3c1O2	CHEMBL4923339	CHEMBL4923339;NCGC00380619-01;NCGC00380619-01_C27H37NO7_Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalene]-7(3H)-butanoic acid, 3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-, (2R,2'R,6'S,7'R,8'aS)-	487.257003	2.0016500000000006	both	nihnp	pluskal_nih_09P_A3_id
FFXYBQSGDXRLHS-UHFFFAOYSA-N	FFXYBQSGDXRLHS	C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C	C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C	methyl 5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate	methyl 5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate;CHEBI:181042;NCGC00347662-02;NCGC00347662-02_C30H40O11_Methyl 5,6-diacetoxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,8-trioxohexadecahydro-2H-naphtho[1,2-h]isochromene-2-carboxylate	576.257062	2.1083000000000003	both	nihnp	pluskal_nih_09P_A3_id
BWUOMAQMSRDZPZ-UHFFFAOYSA-N	BWUOMAQMSRDZPZ	CC1(C)C(O)CCC2(C)C1C(O)C=C1COC(=O)C12O	CC1(C)C(O)CCC2(C)C1C(O)C=C1COC(=O)C12O	NCGC00380650-01	NCGC00380650-01;NCGC00380650-01_C15H22O5_Naphtho[1,2-c]furan-1(3H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-5,7,9b-trihydroxy-6,6,9a-trimethyl-	282.146724	0.3785999999999999	negative	nihnp	pluskal_nih_09P_A4_id
HYPSUWFUFLJVBV-UHFFFAOYSA-N	HYPSUWFUFLJVBV	CC(C)C1(OO)C=C2C(=O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1	CC(C)C1(OO)C=C2C(=O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1	NCGC00380636-01	NCGC00380636-01;NCGC00380636-01_C20H30O5_13-Hydroperoxy-7-oxoabiet-8(14)-en-18-oic acid	350.209324	4.077300000000003	missing	nihnp	pluskal_nih_09P_A4_id
SFAOCCXTEHOWEV-AGJOLMTFSA-N	SFAOCCXTEHOWEV	CCC(C)C(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2O)C1O	CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	NCGC00380647-01	NCGC00380647-01;NCGC00380647-01_C17H30O12_alpha-D-Glucopyranoside, alpha-D-glucopyranosyl, 3-(2-methylbutanoate)	426.173726	-3.800199999999997	both	nihnp	pluskal_nih_09P_A4_id
XLVGCFIBECZCKR-NVGKCVISSA-N	XLVGCFIBECZCKR	CCC(C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CCC(C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	CHEBI:183357	CHEBI:183357;NCGC00380648-01;6-O-(2-Methylbutanoyl)-alpha-D-glucopyranosyl alpha-D-glucopyranoside;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbutanoate;NCGC00380648-01_C17H30O12_6-O-(2-Methylbutanoyl)-alpha-D-glucopyranosyl alpha-D-glucopyranoside	426.173726	-3.800199999999997	both	nihnp	pluskal_nih_09P_A4_id
JFYYCQXZVIOBKU-UHFFFAOYSA-N	JFYYCQXZVIOBKU	C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C	C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C	NCGC00380642-01	NCGC00380642-01;NCGC00380642-01_C26H34O7_1,1,5a,7a,9,11b-Hexamethyl-7-methylene-3,8,11-trioxo-3,5a,5b,6,7,7a,8,9,11,11a,11b,12,13,13a-tetradecahydro-1H-isochromeno[7,8-g][2]benzoxepin-12-yl acetate	458.230453	3.555200000000003	both	nihnp	pluskal_nih_09P_A4_id
NNOMPFCNQCRAIO-UHFFFAOYSA-N	NNOMPFCNQCRAIO	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C(C(C)(C)O)C1(C)CCC(=O)O)O2	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C(C(C)(C)O)C1(C)CCC(=O)O)O2	ACon1_000490	ACon1_000490;NCGC00169028-01;NCGC00169028-02;BRD-A05352329-001-01-9;3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoic acid;NCGC00169028-02_C25H34O8_1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-	462.225368	1.86296	both	nihnp	pluskal_nih_09P_A4_id
KCPUSSJDCHTZSH-PPJPYIEHSA-N	KCPUSSJDCHTZSH	CC=CC=CC(O)=C1C(=O)C2(C)C(=O)C(C)(O)C1C(C1(C)OC(=O)C(C)=C1O)C2C(=O)CCC=CC	C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C	NCGC00380637-01	NCGC00380637-01;NCGC00380637-01_C28H34O8_2(5H)-Furanone, 5-[(1S,2S,3R,4R,7S)-5,7-dihydroxy-4,7-dimethyl-8-oxo-6-[(2E,4E)-1-oxo-2,4-hexadien-1-yl]-3-[(4E)-1-oxo-4-hexen-1-yl]bicyclo[2.2.2]oct-5-en-2-yl]-4-hydroxy-3,5-dimethyl-, (5R)-	498.225368	3.775000000000002	both	nihnp	pluskal_nih_09P_A4_id
IFFDZLRWLNUFOX-UHFFFAOYSA-N	IFFDZLRWLNUFOX	CC(=O)OC1CC2(C)C3=CCC4(C)C5C(O)C(O)C(C(C)C)C5(C)CCC4(C)C3CCC2C(C)(C)C1OC1OC(CO)C(O)C(O)C1O	CC(=O)OC1CC2(C)C3=CCC4(C)C5C(O)C(O)C(C(C)C)C5(C)CCC4(C)C3CCC2C(C)(C)C1OC1OC(CO)C(O)C(O)C1O	Peniciside	Peniciside;1367350-29-5;NCGC00380639-01;NCGC00380639-01_C38H62O10_;[1,2-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate	678.434298	3.3322000000000025	both	nihnp	pluskal_nih_09P_A4_id
DDUHZTYCFQRHIY-CQLKUDPESA-N	DDUHZTYCFQRHIY	COC1=CC(=O)CC(C)C12Oc1c(C2=O)c(OC)cc(OC)c1Cl	COC1=CC(=O)C[C@@H](C)[C@@]12Oc1c(C2=O)c(OC)cc(OC)c1Cl	469-49-8	469-49-8;(2R,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione;(+)-Epigriseofulvin;CHEMBL1356241;SCHEMBL22189229;DTXSID401114775;TNP00123;NCGC00017237-01;NCGC00017237-02;NCGC00017237-05;NCGC00380657-01;SW219615-1;EN300-27692854;(1'R,6'R)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione;(2R,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione;NCGC00380657-01_C17H17ClO6_(2R,6'R)-7-Chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione	352.071366	1.36836	positive	nihnp	pluskal_nih_09P_A5_id
MLWSQMMSROWDTI-WLBCPOEXSA-N	MLWSQMMSROWDTI	CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4C(=O)NCc4c2O3)C(C)(C)C1O	CC(=O)OC1C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)NCc4c2O3)C(C)(C)[C@@H]1O	NCGC00380653-01	NCGC00380653-01;NCGC00380653-01_C25H33NO6_(2R,2'R,4a'S,6'S,8a'S)-4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3,3',4',4a',5',6,6',7,7',8,8',8a'-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7'-yl acetate	443.230788	1.99525	both	nihnp	pluskal_nih_09P_A5_id
GWNPFKVCTQYFQY-UHFFFAOYSA-N	GWNPFKVCTQYFQY	CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)C1O	CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)C1O	NCGC00380652-01	NCGC00380652-01;NCGC00380652-01_C25H34O7_7-Formyl-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-7'-yl acetate	446.230453	2.05665	both	nihnp	pluskal_nih_09P_A5_id
XUCIJNAGGSZNQT-UHFFFAOYSA-N	XUCIJNAGGSZNQT	N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1	N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1	amygdalin	amygdalin;D-Amygdalin;Isoamygdalin;Amygdaloside;Glucoprunasin;29883-15-6;51371-34-7;2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile;NSC251222;DL-Amygdalin;Mandelonitrile-beta-gentiobioside;NSC 15780;NSC 251222;Mandelonitrile gentiobioside;Mandelonitrile-.beta.-gentiobioside;(-)-D-mandelonitrile beta-D-gentiobioside;D(-)-Mandelonitrile-.beta.-D-gentiobioside;D-(-)-Amygdalin;Benzeneacetonitrile, .;AMYGDALIN,(DL);CHEMBL1967951;SCHEMBL13387202;GTPL12451;DTXSID20872004;HMS3341N01;HMS3655P16;AKOS024282419;NSC-251222;Benzeneacetonitrile, .alpha.-[(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl)oxy]-;NCGC00380662-01;2-phenyl-2-(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yloxy)]methyl}(2H-3,4,5,6-tetrahydropyran-2-yloxy))ethaneni trile;Benzeneacetonitrile, .alpha.-[(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl)oxy]-, (R)-;LS-14805;NCI60_002005;[(6-O-Hexopyranosylhexopyranosyl)oxy](phenyl)acetonitrile #;alpha-[(6-O-Hexopyranosylhexopyranosyl)oxy]benzeneacetonitrile;Benzeneacetonitrile,a-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-;Benzeneacetonitrile, .alpha.-[(6-O-.beta.-D-glucopyranosyl-.beta.-D-gluco-pyranosyl)oxy]-;1173199-73-9;2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile;NCGC00380662-01_C20H27NO11_[(6-O-Hexopyranosylhexopyranosyl)oxy](phenyl)acetonitrile	457.158411	-3.162729999999997	both	nihnp	pluskal_nih_09P_A5_id
WJKBOZUMKGXZHT-ODBGGHPZSA-N	WJKBOZUMKGXZHT	COc1c(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)ccc(C=CC(=O)O)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)ccc(/C=C/C(=O)O)c1	CHEBI:189495	CHEBI:189495;NCGC00380654-01;(2E)-3-[4-({2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-3-methoxyphenyl]acrylic acid;(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid;NCGC00380654-01_C21H28O13_(2E)-3-[4-({2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-3-methoxyphenyl]acrylic acid	488.152991	-3.5429299999999904	negative	nihnp	pluskal_nih_09P_A5_id
LVOGPECZHVNNHD-MDWZMJQESA-N	LVOGPECZHVNNHD	C=CC(C)(CCC=C(C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O	C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O	NCGC00380661-01	NCGC00380661-01;NCGC00380661-01_C23H36O12_	504.220677	-0.1861999999999979	both	nihnp	pluskal_nih_09P_A5_id
NVTNFOILVVPXHM-RIYZIHGNSA-N	NVTNFOILVVPXHM	C=CC(C)(CCC=C(C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	CHEBI:182857	CHEBI:182857;NCGC00380660-01;NCGC00380660-01_C29H46O17_;5-[[4,5-dihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid	666.2735	-2.361999999999993	both	nihnp	pluskal_nih_09P_A5_id
PKLYKXCZFIDRLH-VAXRPSRISA-N	PKLYKXCZFIDRLH	CC1OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380658-01	NCGC00380658-01;NCGC00380658-01_C35H52O15_3-{[6-Deoxy-4-O-(beta-D-glucopyranosyl)-alpha-L-mannopyranosyl]oxy}-14,16-dihydroxy-19-oxocard-20(22)-enolide	712.330621	-1.5698999999999943	both	nihnp	pluskal_nih_09P_A5_id
AVIRMQMUBGNCKS-GQCTYLIASA-N	AVIRMQMUBGNCKS	CC1CCCC=CC(=O)c2c(cc(O)cc2O)CC(=O)O1	CC1CCC/C=C/C(=O)c2c(cc(O)cc2O)CC(=O)O1	alpha,beta-Dehydrocurvularin	alpha,beta-Dehydrocurvularin;(9E)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione;(8E)-11,13-dihydroxy-4-methyl-2,4,5,6,7,10-hexahydro-1H-3-benzoxacyclododecine-2,10-dione;10, 11-Dehydrocurvularin;MLS000876814;CHEMBL482050;MEGxm0_000082;ACon0_000612;ACon1_000724;4,5,6,7-Tetrahydro-11,13-dihydroxy-4-methyl-2H-3-benzoxacyclododecin-2,10-(1H)-dione;CHEBI:181240;1095588-70-7;NCGC00380665-01;BD162702;SMR000440573;BRD-A61186587-001-01-9;NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione	290.115424	1.46056	both	nihnp	pluskal_nih_09P_A6_id
IZSWILLJDXDGDJ-FARCUNLSSA-N	IZSWILLJDXDGDJ	CC(O)C=CC1OC(=O)CC1Nc1ccc(C(=O)O)cc1	CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1	Obscurolide A1	Obscurolide A1;144397-99-9;4-[[2-[(E)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzoic acid;Benzoic acid, 4-[[tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl]amino]- (9CI);MEGxm0_000487;CHEBI:183467;HB4003;NCGC00380603-02;J-007949;(E)-4-((2-(3-Hydroxybut-1-en-1-yl)-5-oxotetra-hydrofuran-3-yl)amino)benzoic acid;Benzoic acid, 4-((tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl)amino)-;NCGC00380603-02_C15H17NO5_Benzoic acid, 4-[[tetrahydro-2-[(1E)-3-hydroxy-1-buten-1-yl]-5-oxo-3-furanyl]amino]-	291.110673	0.98248	negative	nihnp	pluskal_nih_09P_A6_id
OVBAGMZLGLXSBN-UOVKNHIHSA-N	OVBAGMZLGLXSBN	CSC1(CO)C(=O)N2C3C(=CC=CC3O)CC2(SC)C(=O)N1C	CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3O)C[C@@]2(SC)C(=O)N1C	Bisdethiobis(methylthio)gliotoxin	Bisdethiobis(methylthio)gliotoxin;bis(methylthio)gliotoxin;74149-38-5;FR-49175;FR 49175;(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-6,10-dihydro-5aH-pyrazino[1,2-a]indole-1,4-dione;CHEMBL1088981;dimethylgliotoxin;AC1L4YI4;BmGT;S,S-Dimethyl gliotoxin;bis(methylsulfanyl)gliotoxin;Bis(methylthio)gliotoxin, 99%;GTPL3150;SCHEMBL18652994;DTXSID70995590;3R,10Ar-Dithiomethyl Gliotoxin A;HY-N9710;BDBM50315535;MFCD00133146;Bis(methylthio)gliotoxin (FR-49175);NCGC00380667-01;CS-0203642;Q27077740;Bis(methylthio)gliotoxin (FR-49175) is known as a PAF receptor ligand.;(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-1H,2H,3H,4H,5aH,6H,10H,10aH-piperazino[1,2-a]indole-1,4-dione;(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-2,3,5a,6,10,10a-hexahydropyrazino[1,2-a]indole-1,4-dione;6-Hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-2,3,5a,6,10,10a-hexahydropyrazino[1,2-a]indole-1,4-dione;Pyrazino(1,2-a)indole-1,4-dione, 2,3,5a,6,10,10a-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-, (3R-(3alpha,5abeta,6beta,10aalpha))-;NCGC00380667-01_C15H20N2O4S2_Pyrazino[1,2-a]indole-1,4-dione, 2,3,5a,6,10,10a-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-, (3R,5aS,6S,10aR)-	356.086449	0.0272999999999998	missing	nihnp	pluskal_nih_09P_A6_id
GQUCOZSVXCLPKQ-SQNVVSGMSA-N	GQUCOZSVXCLPKQ	CC(O)CCC1C(COC2OC(CO)C(O)C(O)C2O)CC(O)CC1(C)C	CC(O)CCC1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(O)CC1(C)C	MEGxp0_000443	MEGxp0_000443;NCGC00380670-01;NCGC00380670-01_C19H36O8_[5-Hydroxy-2-(3-hydroxybutyl)-3,3-dimethylcyclohexyl]methyl beta-D-glucopyranoside	392.241018	-0.6227999999999991	negative	nihnp	pluskal_nih_09P_A6_id
PCBBMDQLBUYDDZ-UHFFFAOYSA-N	PCBBMDQLBUYDDZ	CC1OC2OC(=O)C3(C)CC4C5(CO5)C5=CC(=O)OC(C)(C)C5=CC(=O)C4(C)C(C1=O)C23	CC1OC2OC(=O)C3(C)CC4C5(CO5)C5=CC(=O)OC(C)(C)C5=CC(=O)C4(C)C(C1=O)C23	CHEBI:182332	CHEBI:182332;NCGC00380663-01;2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone;NCGC00380663-01_C24H26O8_Spiro[furo[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f][2]benzopyran-7(9H),2'-oxirane]-1,5,9,13(2H,3aH,11H)-tetrone, 5a,6,6a,13a,13b,13c-hexahydro-2,5a,11,11,13a-pentamethyl-	442.162768	1.6618999999999997	missing	nihnp	pluskal_nih_09P_A6_id
AEGZYCGXUREGSM-OUKQBFOZSA-N	AEGZYCGXUREGSM	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C	2-[3-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid	2-[3-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid;CHEBI:183867;NCGC00347719-02;NCGC00347719-02_C32H46O10_1H-Benz[e]indene-6,7-diacetic acid, 3-[(3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-2-hydroxy-alpha~7~,alpha~7~,3a,5a,9b-pentamethyl-5-oxo-	590.309098	3.7249000000000017	both	nihnp	pluskal_nih_09P_A6_id
XDHNQDDQEHDUTM-RMACWSQUSA-N	XDHNQDDQEHDUTM	COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O	COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O	bafilomycin A1	bafilomycin A1;SCHEMBL20768056;88899-55-2;NCGC00163426-02_C35H58O9_alpha-D-threo-Pentopyranose, 2,4-dideoxy-1-C-[(1S,2R,3S)-2-hydroxy-3-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-1-methylbutyl]-4-methyl-5-C-(1-methylethyl)-, (5R)-;AT13632;Bafilomycin A1 from Streptomyces griseus, >=90% (HPLC)	622.408083	4.692700000000005	both	nihnp	pluskal_nih_09P_A6_id
PTDAHAWQAGSZDD-VJQGOKKYSA-N	PTDAHAWQAGSZDD	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B	3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B;CHEBI:182784;NCGC00380668-01;(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;NCGC00380668-01_C48H78O18_(3beta,5xi,9xi,22beta)-22,24-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid	942.518816	0.7046000000000059	both	nihnp	pluskal_nih_09P_A6_id
DQNGMIQSXNGHOA-WTKPLQERSA-N	DQNGMIQSXNGHOA	CCCC=C1OC(=O)C2=C1CCC(O)C2O	CCC/C=C1\OC(=O)C2=C1CCC(O)C2O	senkyunolide I	senkyunolide I;Senkyunolide H;Senkyuunolide I;94596-27-7;MEGxp0_000385;SCHEMBL11967668;ACon1_000469;94596-28-8;(3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one;NCGC00169049-01;NCGC00169049-03;A859318;A935187;(3Z,6R,7S)-rel-3-Butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-1(3H)-isobenzofuranone;1(3H)-Isobenzofuranone,3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-;1(3H)-Isobenzofuranone,3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7S)-rel-;1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6.alpha.,7.alpha.)-;NCGC00169049-03_C12H16O4_(3Z)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one	224.104859	1.0394	missing	nihnp	pluskal_nih_09P_A7_id
SJBWDSQCMPAGHA-UHFFFAOYSA-N	SJBWDSQCMPAGHA	COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1	COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1	NCGC00380682-01	NCGC00380682-01;Picraquassioside D;CHEBI:189121;NCGC00380682-01_C13H18O8_;2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;148707-37-3	302.100168	-2.8077299999999994	negative	nihnp	pluskal_nih_09P_A7_id
XEQHVCXFKPCQNM-DPARUAOCSA-N	XEQHVCXFKPCQNM	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(C=C4CO)CCC12	C[C@]12CCC[C@](C)(C(=O)O)C1CCC13C=C(CO)C(CCC12)C3	MEGxp0_000903	MEGxp0_000903;ACon1_001098;CHEBI:182742;NCGC00169678-01;NCGC00169678-02;BRD-A12713774-001-01-3;NCGC00169678-02_C20H30O3_(5xi,9xi)-17-Hydroxykaur-15-en-19-oic acid;(5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid	318.219495	4.012500000000003	missing	nihnp	pluskal_nih_09P_A7_id
MXPXAZNVQUWDFH-NSISKUIASA-N	MXPXAZNVQUWDFH	CC(C)(O)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2=O	CC(C)(O)c1cc2c(cc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2=O	15-Hydroxy-7-oxodehydroabietic acid	"15-Hydroxy-7-oxodehydroabietic acid;95416-25-4;(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid;15-Hydroxy-7-oxo-abieta-8,11,13-trien-18-oic acid;CHEMBL597920;MEGxp0_000765;""15-Hydroxy-7-oxo-dehydroabietic acid; 7-Oxo-15-hydroxydehydroabietic acid"";7-Oxo-15-hydroxydehydroabietic acid;AKOS032961688;NCGC00347583-02;NCGC00347583-02_C20H26O4_15-Hydroxy-7-oxoabieta-8(14),9(11),12-trien-18-oic acid"	330.183109	3.484970000000001	both	nihnp	pluskal_nih_09P_A7_id
DIPALNDKWHCLEA-UHFFFAOYSA-N	DIPALNDKWHCLEA	CC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1	CC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1	CHEBI:182057	CHEBI:182057;NCGC00380684-01;NCGC00380684-01_C16H28O7_;2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol	332.183503	-0.7012999999999998	both	nihnp	pluskal_nih_09P_A7_id
FSXIRVCJYLNVMM-UHFFFAOYSA-N	FSXIRVCJYLNVMM	CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(=O)OC1O	CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(=O)OC1O	NCGC00380686-01	NCGC00380686-01;CHEBI:182975;NCGC00380686-01_C20H26O6_;5-hydroxy-7-[2-(2-hydroxy-5-oxo-2H-uran-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzouran-3-one	362.172939	1.8548	negative	nihnp	pluskal_nih_09P_A7_id
JFEFKYNVTFPFRI-UHFFFAOYSA-N	JFEFKYNVTFPFRI	COC1OC(O)C2(CCC3(O2)C(C)CC2OC(=O)C4(C)CCCC3(C)C24)C1O	COC1OC(O)C2(CCC3(O2)C(C)CC2OC(=O)C4(C)CCCC3(C)C24)C1O	NCGC00380683-01	NCGC00380683-01;NCGC00380683-01_C21H32O7_2,4-Dihydroxy-5-methoxy-2a'',5a'',7''-trimethyldodecahydrodispiro[furan-3,2'-furan-5',6''-naphtho[1,8-bc]furan]-2''(2a''H)-one	396.214803	1.7342999999999995	negative	nihnp	pluskal_nih_09P_A7_id
AZKQDXZMKREFDY-FUCHTRHDSA-N	AZKQDXZMKREFDY	CC1(OC(=O)C=Cc2ccc(O)cc2)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	C[C@]1(OC(=O)/C=C\c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12	NCGC00380676-01	NCGC00380676-01;NCGC00380676-01_C24H30O12_(1S,4aS,5R,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2Z)-3-(4-hydroxyphenyl)acrylate	510.173726	-2.0114199999999984	both	nihnp	pluskal_nih_09P_A7_id
SDIVYZXRQHWCKF-UHFFFAOYSA-N	SDIVYZXRQHWCKF	O=c1c2ccccc2nc2C(O)CCn21	O=c1c2ccccc2nc2C(O)CCn21	VASICINONE	"VASICINONE;3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;""(-)-Vasicinone;l-Vasicinone"";1H-Pyrrolo[2,1-b]quinazolin-9-one, 3-hydroxy-2,3-dihydro-;3-hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one;Oprea1_477261;MLS001048974;MEGxp0_000490;SCHEMBL3892901;CHEMBL1864065;ACon1_000672;HMS1648K16;HMS2270I06;HMS3561H13;STL443724;AKOS004110717;SDCCGMLS-0065231.P001;NCGC00169472-01;NCGC00169472-02;SMR000386992;BRD-A16720449-001-01-9;3-Hydroxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-9-one;4-methyl-2-[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]pyrimidine;NCGC00169472-02_C11H10N2O2_Pyrrolo[2,1-b]quinazolin-9(1H)-one, 2,3-dihydro-3-hydroxy-"	202.074228	1.25036	positive	nihnp	pluskal_nih_09P_A8_id
ODXUROYZJHIZHE-UHFFFAOYSA-N	ODXUROYZJHIZHE	CC(=O)c1c(O)cc2CC(O)CC(=O)c2c1C	CC(=O)c1c(O)cc2CC(O)CC(=O)c2c1C	GTRI-02	GTRI-02;7-acetyl-3,6-dihydroxy-8-methyl-tetralone;7-acetyl-3,6-dihydroxy-8-methyl-3,4-dihydronaphthalen-1(2H)-one;SCHEMBL17866935;CHEBI:65981;7-acetyl-3,6-dihydroxy-8-methyl-3,4-dihydro-2H-naphthalen-1-one;NCGC00380695-01;Q27134481;NCGC00380695-01_C13H14O4_7-Acetyl-3,6-dihydroxy-8-methyl-3,4-dihydro-1(2H)-naphthalenone	234.089209	0.71177	negative	nihnp	pluskal_nih_09P_A8_id
XFIALOBGPJCAMB-UHFFFAOYSA-N	XFIALOBGPJCAMB	CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O	CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O	NCGC00380688-01	NCGC00380688-01;1-[3-HYDROXY-2-(2-HYDROXYPROPAN-2-YL)-2,3-DIHYDRO-1-BENZOFURAN-5-YL]ETHANONE;NCGC00380688-01_C13H16O4_1-[3-Hydroxy-2-(2-hydroxy-2-propanyl)-2,3-dihydro-1-benzofuran-5-yl]ethanone	236.104859	0.8826699999999998	negative	nihnp	pluskal_nih_09P_A8_id
BRQQPHKRRCUYLA-UHFFFAOYSA-N	BRQQPHKRRCUYLA	COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1	COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1	methyl 3-phenyl-2-(phenylformamido)propanoate	methyl 3-phenyl-2-(phenylformamido)propanoate;74923-17-4;methyl 2-benzamido-3-phenylpropanoate;methyl3-phenyl-2-(phenylformamido)propanoate;methyl N-(phenylcarbonyl)phenylalaninate;CBMicro_049073;Oprea1_826002;Methyl N-benzoylphenylalaninate;CHEMBL341412;MEGxm0_000351;SCHEMBL2461492;ACon0_000889;ACon1_000708;CHEBI:181041;DTXSID301346193;ZCA92317;N-benzoyl-phenylalanine methyl ester;BBL034795;MFCD00819621;n -benzoyl phenylalanine methyl ester;STL426796;AKOS001420144;AKOS016315917;NCGC00169436-01;NCGC00169436-02;DA-41484;VS-12676;BIM-0049120.P001;CS-0206853;FT-0698192;FT-0739513;SR-01000512282;SR-01000512282-1;alpha-(Benzoylamino)benzenepropanoic acid methyl ester;BRD-A09216789-001-01-5;Z18979926;Propanoic acid, 2-(benzoylamino)-3-phenyl-, methyl ester;NCGC00169436-02_C17H17NO3_Phenylalanine, N-benzoyl-, methyl ester	283.120843	2.09128	positive	nihnp	pluskal_nih_09P_A8_id
HUIHUOGNNSDDIV-SQCMMLCKSA-N	HUIHUOGNNSDDIV	CC1CC2OC(=O)C3=C2C(CCC3O)C12CC(c1cocc1)OC2=O	C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1cocc1)OC2=O	NCGC00380697-01	NCGC00380697-01;NCGC00380697-01_C19H20O6_(3R,5S,7'R)-5-(3-Furyl)-3'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione	344.125988	2.23199	negative	nihnp	pluskal_nih_09P_A8_id
REBRERQNUHGTMS-PCGJYRBUSA-N	REBRERQNUHGTMS	O=C(C=Cc1ccccc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O	O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	1-O-Galloyl-6-O-cinnamoylglucose	1-O-Galloyl-6-O-cinnamoylglucose;115746-69-5;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate;beta-D-Glucopyranose, 6-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate);MEGxp0_000575;DTXSID001136969;NCGC00380690-01;1-O-(Galloyl)-6-O-(3-phenylpropenoyl)-beta-D-glucopyranose;NCGC00380690-01_C22H22O11_beta-D-Glucopyranose, 6-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-, 1-(3,4,5-trihydroxybenzoate)	462.116212	-1.4722500000000005	both	nihnp	pluskal_nih_09P_A8_id
KQBFNIVRWYGXRN-QJMXJWGSSA-N	KQBFNIVRWYGXRN	CC1CC(=O)C2(O)C(C(=O)OCCc3cc(O)c(O)cc3)=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1CC(=O)[C@]2(O)C(C(=O)OCCc3cc(O)c(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	MEGxp0_000529	MEGxp0_000529;ACon1_000594;NCGC00168930-01;NCGC00380698-01;BRD-A20554060-001-01-4;2-(3,4-dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;NCGC00380698-01_C24H30O13_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, 2-(3,4-dihydroxyphenyl)ethyl ester, (1S,4aR,7aR)-	526.168641	-2.783129999999997	both	nihnp	pluskal_nih_09P_A8_id
VKJTXCWIQDBMLE-AYZKRIIASA-N	VKJTXCWIQDBMLE	CC(=O)OC1C(O)COC(OC2C(C)OC(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C)CCC8(C(=O)O)CCC67C)C5(C)CO)OC(CO)C(O)C4O)OCC(O)C3O)C(O)C2O)C1O	CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@]67C)[C@]5(C)CO)O[C@H](CO)[C@@H](O)[C@@H]4O)OC[C@@H](O)[C@@H]3O)O[C@H]2C)OC[C@H]1O	NCGC00380687-01	NCGC00380687-01;NCGC00380687-01_C54H86O22_(3beta,5xi,9xi)-3-{[3-O-Acetyl-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid	1086.561074	0.3794000000000125	both	nihnp	pluskal_nih_09P_A8_id
GXJSAHXNLJFDPO-CGBXWHSCSA-N	GXJSAHXNLJFDPO	CC=Cc1cc2c(cc1)OC(c1ccc(O)cc1)C2C	C/C=C/c1cc2c(cc1)O[C@@H](c1ccc(O)cc1)[C@@H]2C	Conocarpan	Conocarpan;56319-02-9;(-)-Conocarpan;(+)-Conocarpan;CHEMBL2147421;4-[(2R,3R)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol;DTXSID70451404;221666-27-9;BDBM50391886;NSC727405;Conocarpan, >=95% (LC/MS-ELSD);NSC-727405;NCGC00380704-01;NCGC00380704-01_C18H18O2_Phenol, 4-[(2R,3R)-2,3-dihydro-3-methyl-5-[(1E)-1-propen-1-yl]-2-benzofuranyl]-	266.13068	3.573550000000002	missing	nihnp	pluskal_nih_09P_A9_id
RCCXCTSYJHNSRE-KOPIJTNESA-N	RCCXCTSYJHNSRE	CC=C(C)C(=O)OC1C=C(CO)C(=O)C(OC(C)=O)C1C(C)C	C/C=C(\C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(C)=O)[C@H]1C(C)C	MEGxp0_001653	MEGxp0_001653;ACon1_000220;NCGC00180769-01;NCGC00180769-03;BRD-K23458408-001-01-4;(3S)-4alpha-Isopropyl-3alpha,5beta-dihydroxy-1-[(hydroxy)methyl]-1-cyclohexen-6-one 3-[(E)-2-methyl-2-butenoate]5-acetate;NCGC00180769-03_C17H24O6_2-Butenoic acid, 2-methyl-, (1S,5R,6S)-5-(acetyloxy)-3-(hydroxymethyl)-6-(1-methylethyl)-4-oxo-2-cyclohexen-1-yl ester, (2E)-	324.157288	1.5696999999999997	positive	nihnp	pluskal_nih_09P_A9_id
PHMGTWLYHMQYHV-KCUVMBNASA-N	PHMGTWLYHMQYHV	C=C1C(=O)OC2C3C(C)=CC(=O)C3=C(C)C(OC(=O)C(C)=CC)C(O)C12	C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12	NCGC00380702-01	NCGC00380702-01;NCGC00380702-01_C20H22O6_2-Butenoic acid, 2-methyl-, (3aR,4R,5R,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-4-hydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-5-yl ester, (2Z)-	358.141638	1.7983999999999998	both	nihnp	pluskal_nih_09P_A9_id
HOMCMRVLJZABGH-IRUQYQAUSA-N	HOMCMRVLJZABGH	C=C(C)C(=O)OC1CC(C)(OC(C)=O)C2(O)CCC(C)(O)C(OC(C)=O)C23OC(=O)C(COC)=C13	C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@@]23OC(=O)C(COC)=C13	CHEBI:182358	CHEBI:182358;NCGC00380701-01;[(4S,6R,6aS,9R,10S,10aR)-6,10-diacetyloxy-6a,9-dihydroxy-3-(methoxymethyl)-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] 2-methylprop-2-enoate;[(4S,6R,6aS,9R,10S,10aR)-6,10-diacetyloxy-6a,9-dihydroxy-3-(methoxymethyl)-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzouran-4-yl] 2-methylprop-2-enoate;NCGC00380701-01_C24H32O11_2-Propenoic acid, 2-methyl-, (4S,6R,6aS,9R,10S,10aR)-6,10-bis(acetyloxy)-4,5,6,6a,7,8,9,10-octahydro-6a,9-dihydroxy-3-(methoxymethyl)-6,9-dimethyl-2-oxo-2H-naphtho[8a,1-b]furan-4-yl ester	496.194462	0.6460000000000004	missing	nihnp	pluskal_nih_09P_A9_id
SZIDPCXTWHHMAY-WRFOTCILSA-N	SZIDPCXTWHHMAY	COC(=O)C(O)C1C2(C)CC3(O)C(C(=O)C2O)C24OC25CC(=O)OC(c2cocc2)C5(C)CCC4C13C	COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C	CHEBI:182334	CHEBI:182334;NCGC00380700-01;methyl (2S)-2-[(1S,5S,6S,10S,12S,13R,15S,16R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate;methyl (2S)-2-[(1S,5S,6S,10S,12S,13R,15S,16R,19S)-6-(uran-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate;NCGC00380700-01_C27H32O10_Methyl (2S)-[(5S,6S,10S,12S,13R,15S,19S)-6-(3-furyl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.0~2,12~.0~5,10~.0~10,12~.0~13,18~]nonadec-19-yl](hydroxy)acetate	516.199547	1.00789	both	nihnp	pluskal_nih_09P_A9_id
SXGSYHDLSPXCMU-CTQTXEDXSA-N	SXGSYHDLSPXCMU	COc1c(O)ccc(C2OCC(O)(Cc3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1	COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1	(2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	"(2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;76880-93-8;Olivil 4/'-O-glucoside;(?)-Olivil 4''-glucoside;MEGxp0_000923;ACon1_000584;CHEBI:189456;NCGC00168940-01;NCGC00168940-03;BRD-K51942530-001-01-3;""(-)-Olivil 4""""-O-glucoside, >=95% (LC/MS-ELSD)"";4-{[(3s,4r,5s)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-d-glucopyranoside;NCGC00168940-03_C26H34O12_4-{[(3S,4R,5S)-3-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-D-glucopyranoside"	538.205027	-2.717359999999995	both	nihnp	pluskal_nih_09P_A9_id
WMLRTRFMHRJCCS-UHFFFAOYSA-N	WMLRTRFMHRJCCS	COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1	COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1	NCGC00380705-01	NCGC00380705-01;NCGC00380705-01_C26H34O12_Hexopyranoside, 2-methoxy-4-[1,2,3,4-tetrahydro-3,6-dihydroxy-2,3-bis(hydroxymethyl)-7-methoxy-1-naphthalenyl]phenyl	538.205027	-3.4057699999999933	both	nihnp	pluskal_nih_09P_A9_id
WUTLOXOGFQPKLT-TURBSJQQSA-N	WUTLOXOGFQPKLT	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CCl)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	CHEBI:182855	CHEBI:182855;NCGC00380703-01;(3R,10S,13S,16S,19S)-16-[(2R)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone;NCGC00380703-01_C29H48ClN5O8_Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, 16-(3-chloro-2-hydroxypropyl)dodecahydro-5,8,9-trimethyl-6-(1-methylethyl)-3-(1-methylpropyl)-	629.319141	0.2597000000000062	both	nihnp	pluskal_nih_09P_A9_id
NWZYTZHMCGWGOF-ZFILHGCKSA-N	NWZYTZHMCGWGOF	CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O	CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2OC1OC(CO)C(O)C(O)C1O	NCGC00380710-01	NCGC00380710-01;NCGC00380710-01_C16H28O7_(1R,4S,6S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-6-yl beta-D-glucopyranoside	332.183503	-0.4608999999999998	negative	nihnp	pluskal_nih_09P_A10_id
GLNIOASGXMEGTM-LTPBQMFOSA-N	GLNIOASGXMEGTM	CC1CC(O)C2(CO)C(CO)=CCCC2C12CC(c1cocc1)OC2=O	C[C@@H]1C[C@@H](O)[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]12C[C@@H](c1cocc1)OC2=O	(1R,3R,4R,4aS,5'S,8aR)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one	(1R,3R,4R,4aS,5'S,8aR)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one;CHEBI:182440;DTXSID501099453;NCGC00380706-01;(1'R,2'R,4'R,4'aR,5S,8'aS)-5-(3-Furanyl)-3',4,4',4'a,5,7',8',8'a-octahydro-4'-hydroxy-4'a,5'-bis(hydroxymethyl)-2'-methylspiro[furan-3(2H),1'(2'H)-naphthalen]-2-one;(1R,3R,4R,4aS,5'S,8aR)-5'-(uran-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one;106092-19-7;NCGC00380706-01_C20H26O6_(2'R,3R,4'R,4a'R,5S,8a'S)-5-(3-Furyl)-4'-hydroxy-4a',5'-bis(hydroxymethyl)-2'-methyl-3',4,4',4a',5,7',8',8a'-octahydro-2'H-spiro[furan-3,1'-naphthalen]-2-one	362.172939	1.90739	both	nihnp	pluskal_nih_09P_A10_id
FBWWXAGANVJTLU-BKFIFAIMSA-N	FBWWXAGANVJTLU	CC(=O)OC1CC(C)C(O)(CCC2=CC(=O)OC2)C2(C)CCCC(C)(C)C12	CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)C12	MEGxp0_000664	MEGxp0_000664;ACon1_000402;BRD4560;BRD-4560;NCGC00169111-01;NCGC00169111-03;BRD-A68304560-001-01-2;[(1R,3R,4R,4aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate;NCGC00169111-03_C22H34O5_(1R,3R,4R,4aS)-4-Hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenyl acetate	378.240624	3.785000000000003	negative	nihnp	pluskal_nih_09P_A10_id
DXQHDILKRYSUPK-UHFFFAOYSA-N	DXQHDILKRYSUPK	C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O	C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O	ACon1_000943	ACon1_000943;NCGC00169206-01;NCGC00169206-02;BRD-A65787012-001-01-5;NCGC00169206-02_C22H32O6_1-Naphthalenecarboxylic acid, 1,2,3,4,4a,5,8,8a-octahydro-1,4a,6-trimethyl-5-[(2,3,5-trihydroxy-4-methylene-7-oxabicyclo[4.1.0]hept-1-yl)methyl]-	392.219889	2.0301000000000005	negative	nihnp	pluskal_nih_09P_A10_id
FTBNYQWFSWKCKW-PFZIVNJKSA-N	FTBNYQWFSWKCKW	C=C1C(C)C2C(Cc3c[nH]c4ccccc34)NC(=O)C23C(=O)C=CC(=O)C(O)C(C)=CC(C)CC=CC3C1O	C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O	NCGC00380709-01_C32H36N2O5_(3S,3aR,4S,6S,6aR,7E,10S,11Z,13R,15E,17aR)-6,13-Dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,13-decahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione	NCGC00380709-01_C32H36N2O5_(3S,3aR,4S,6S,6aR,7E,10S,11Z,13R,15E,17aR)-6,13-Dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,13-decahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione;CHEBI:181865;(1R,6R,7Z,9S,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione	528.262422	3.108870000000002	both	nihnp	pluskal_nih_09P_A10_id
QUCGBWQRLWOVBR-BBJJSLPGSA-N	QUCGBWQRLWOVBR	CC1(C(=O)O)CCCC2(C)C1C(O)C(O)C13CC(CCC21)C(CO)(OC1OC(CO)C(O)C(O)C1O)C3	C[C@]12CCC[C@](C)(C(=O)O)C1[C@@H](O)[C@@H](O)C13CC(CCC12)C(CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3	NCGC00380707-01	NCGC00380707-01;NCGC00380707-01_C26H42O11_(5xi,6alpha,7alpha,9xi,16xi)-16-(beta-D-Glucopyranosyloxy)-6,7,17-trihydroxykauran-19-oic acid	530.272712	-1.0268999999999977	both	nihnp	pluskal_nih_09P_A10_id
NOFXXAHHOJWYAL-FFSKSLCISA-N	NOFXXAHHOJWYAL	C=C1C(OC(C)=O)C(OC(=O)C(C)C)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(C)=O)C2C1OC(C)=O	C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)C(C)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O	MEGxp0_000277	MEGxp0_000277;NCGC00380711-01;NCGC00380711-01_C32H44O12_Propanoic acid, 2-methyl-, (3S,3aR,4R,6S,7R,10E,12R,13aR)-3,4,6,13a-tetrakis(acetyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-2,9,9,12-tetramethyl-5-methylene-8,13-dioxo-1H-cyclopentacyclododecen-7-yl ester	620.283277	3.2337000000000016	positive	nihnp	pluskal_nih_09P_A10_id
LCQFYEBJTAIMPC-PVSIORMYSA-N	LCQFYEBJTAIMPC	CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O	NCGC00347683-02	NCGC00347683-02;NCGC00347683-02_C42H66O16_6-O-beta-D-Glucopyranosyl-1-O-[(3beta,5xi,9xi)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-beta-D-glucopyranose	826.435086	0.3518000000000048	both	nihnp	pluskal_nih_09P_A10_id
CFJLERBDXYGARW-TVKJYDDYSA-N	CFJLERBDXYGARW	CC(=O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1C	CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C	CHEBI:167752	CHEBI:167752;NCGC00347404-02;4-Acetyl-3-hydroxy-5-methylphenyl beta-D-glucopyranoside;NCGC00347404-02_C15H20O8_4-Acetyl-3-hydroxy-5-methylphenyl beta-D-glucopyranoside;1-[2-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone	328.115818	-1.95232	negative	nihnp	pluskal_nih_09P_A11_id
WDMUSPSWMAOXCK-UHFFFAOYSA-N	WDMUSPSWMAOXCK	COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1	COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1	NCGC00380712-01	NCGC00380712-01;NCGC00380712-01_C19H18O6_1,3-Cyclobutanedicarboxylic acid, 2,4-bis(4-hydroxyphenyl)-, monomethyl ester	342.110338	1.4345599999999998	negative	nihnp	pluskal_nih_09P_A11_id
OZESVNMBZAEFCX-BQYQJAHWSA-N	OZESVNMBZAEFCX	CC(=O)OC1C(O)C(C)(O)C(C=CC(=O)O)C2(C)CCCC(C)(C)C12	CC(=O)OC1C(O)C(C)(O)C(/C=C/C(=O)O)C2(C)CCCC(C)(C)C12	NCGC00380716-01	NCGC00380716-01;(E)-3-(4-acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid;NCGC00380716-01_C19H30O6_(2E)-3-(4-Acetoxy-2,3-dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl)acrylic acid	354.204239	2.1331999999999995	negative	nihnp	pluskal_nih_09P_A11_id
XWFQRXGYJJOFCO-UHFFFAOYSA-N	XWFQRXGYJJOFCO	OCC1OC(Oc2cc(O)c3CC(O)C(c4ccc(O)cc4)Oc3c2)C(O)C1O	OCC1OC(Oc2cc(O)c3CC(O)C(c4ccc(O)cc4)Oc3c2)C(O)C1O	NCGC00380714-01	NCGC00380714-01;NCGC00380714-01_C20H22O9_3,5-Dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl pentofuranoside	406.126382	-2.006359999999999	both	nihnp	pluskal_nih_09P_A11_id
XBLHNZRXAORYAC-ZBKBUWSTSA-N	XBLHNZRXAORYAC	COC1C=CC(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CCC=C1C	COC1/C=C/C(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CC/C=C/1C	NCGC00380713-01	NCGC00380713-01;NCGC00380713-01_C21H35NO6S_Cysteine, S-[(6E,9E)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-2-oxooxacyclotetradeca-6,9-dien-4-yl]-	429.218509	2.5203000000000007	positive	nihnp	pluskal_nih_09P_A11_id
LJNNQVFOVQWDMN-UHFFFAOYSA-N	LJNNQVFOVQWDMN	CCC(C)C(=O)OC12C(OC(C)=O)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C	CCC(C)C(=O)OC12C(OC(C)=O)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C	NCGC00380715-01	NCGC00380715-01;NCGC00380715-01_C27H38O8_9-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate	490.256668	2.097899999999999	negative	nihnp	pluskal_nih_09P_A11_id
RNUHPRWYDXEBOM-FXCXTKEDSA-N	RNUHPRWYDXEBOM	CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C	NCGC00347420-02	NCGC00347420-02;NCGC00347420-02_C39H65NO12_15-Hydroxyspirosolan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	739.450677	1.0136000000000034	both	nihnp	pluskal_nih_09P_A11_id
GZNCPAASLBFTKY-BIOGTAEPSA-N	GZNCPAASLBFTKY	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	MEGxp0_001396	MEGxp0_001396;ACon1_001679;NCGC00180255-01;NCGC00180255-02;NCGC00180255-02_C42H66O15_1-O-[(2alpha,3beta,5xi,9xi)-3-(Hexopyranuronosyloxy)-2-hydroxy-28-oxoolean-12-en-28-yl]hexopyranose	810.440171	1.3794000000000015	both	nihnp	pluskal_nih_09P_A11_id
GPFVBJYXFRIOFB-UHFFFAOYSA-N	GPFVBJYXFRIOFB	CC(C)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2O	CC(C)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2O	CHEBI:182923	CHEBI:182923;NCGC00380719-01;9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid;NCGC00380719-01_C20H28O3_7-Hydroxyabieta-8,11,13-trien-18-oic acid	316.203845	4.231670000000004	missing	nihnp	pluskal_nih_09P_A12_id
JSXYBZIRJXMIMK-UHFFFAOYSA-N	JSXYBZIRJXMIMK	C=CC1(C)CC(O)C2(CCC3C(C)(C(=O)O)CCCC3(C)C2=O)C1	C=CC1(C)CC(O)C2(CCC3C(C)(C(=O)O)CCCC3(C)C2=O)C1	2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid	2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid;4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid;DTXSID40904194;CHEBI:181327;NCGC00380721-01;1379770-82-7;NCGC00380721-01_C20H30O4_2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid	334.214409	3.580000000000002	negative	nihnp	pluskal_nih_09P_A12_id
XKJPVKHJPNQLKG-KPHJKFSFSA-N	XKJPVKHJPNQLKG	C=CC1(C)C=C2C(=O)C(O)=C3C(C)(C(=O)O)CCC4CC34C2(O)C(=O)C1	C=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1	myrocin A	myrocin A;CHEBI:68199;CHEMBL516554;NCGC00380725-01;Q27136693;(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid;NCGC00380725-01_C20H22O6_Cyclopropa[d]phenanthrene-3-carboxylic acid, 7-ethenyl-1,2,3,5,7,8,9,9a,10,10a-decahydro-4,9a-dihydroxy-3,7-dimethyl-5,9-dioxo-, (3R,7S,9aR,9bR,10aR)-	358.141638	2.0948	missing	nihnp	pluskal_nih_09P_A12_id
WQJXWXRSOBXAGZ-ZGUWDZGWSA-N	WQJXWXRSOBXAGZ	CC=CC=CC=CC(=O)OC1C=C(CO)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12	NCGC00380727-01	NCGC00380727-01;NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid	404.219889	3.167300000000002	both	nihnp	pluskal_nih_09P_A12_id
JOLITHWHEFIGDT-AXUMRIGYSA-N	JOLITHWHEFIGDT	CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc4C(=O)NCc4c2O3)C1(C)C	CC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)C23Cc2c(O)cc4C(=O)NCc4c2O3)C1(C)C	NCGC00380726-01	NCGC00380726-01;NCGC00380726-01_C25H33NO6_(2'R,6'S,8a'S)-4,7'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3,3',4',4a',5',6,6',7,7',8,8',8a'-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6'-yl acetate	443.230788	1.99525	both	nihnp	pluskal_nih_09P_A12_id
KFNWMXLJLRPJCL-MDWZMJQESA-N	KFNWMXLJLRPJCL	CC=C(C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(CO)=CC2C2C(C)(C)C12OC(C)=O	C/C=C(\C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(CO)=CC2C2C(C)(C)C12OC(C)=O	CHEBI:181885	CHEBI:181885;NCGC00380717-01;[13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate;NCGC00380717-01_C27H36O7_2-Butenoic acid, 2-methyl-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (2E)-	472.246103	2.903100000000001	positive	nihnp	pluskal_nih_09P_A12_id
MVWXLRYZCZSBKW-OQLLNIDSSA-N	MVWXLRYZCZSBKW	CC=C(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C	C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C	12-O-Tiglylphorbol-13 -isobutyrate	12-O-Tiglylphorbol-13 -isobutyrate;92214-54-5;CHEBI:181555;NCGC00380718-01;[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate;NCGC00380718-01_C29H40O8_2-Butenoic acid, 2-methyl-, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxopropoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (2E)-	516.272318	2.654100000000001	both	nihnp	pluskal_nih_09P_A12_id
UZQBOFAUUTZOQE-SOSMEOBRSA-N	UZQBOFAUUTZOQE	CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC(C)C(=O)C=CC1(C)O	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O	NCGC00380724-01	NCGC00380724-01;NCGC00380724-01_C28H47NO8_(3R,5R,6S,7S,9R,11E,13S,14R)-14-Ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-D-xylo-hexopyranoside	525.330167	2.512900000000001	both	nihnp	pluskal_nih_09P_A12_id
SLSIBLKBHNKZTB-UHFFFAOYSA-N	SLSIBLKBHNKZTB	COc1c(OC)c2c(cc1)c(OC)c1ccoc1n2	COc1c(OC)c2c(cc1)c(OC)c1ccoc1n2	Skimmianine	Skimmianine;83-95-4;Skimmianin;4,7,8-Trimethoxyfuro[2,3-b]quinoline;Chloroxylonine;Skimmiamine;.beta.-Fagarine;beta-Fagarine;Furo[2,3-b]quinoline, 4,7,8-trimethoxy-;CHEBI:9172;FURO(2,3-b)QUINOLINE, 4,7,8-TRIMETHOXY-;4E1KLC380B;MFCD00275927;NSC-94654;NSC-217986;b-fagarine;Furo[2, 4,7,8-trimethoxy-;CCRIS 1585;NSC 217986;BRN 0028904;UNII-4E1KLC380B;Prestwick_184;4,7,8-trimethoxyfurano[2,3-b]quinoline;Furo[2,3-b]quinoline,4,7,8-trimethoxy-;SKIMMIANINE [MI];Prestwick0_000668;Prestwick1_000668;Prestwick2_000668;Prestwick3_000668;CBMicro_015540;Skimmianine (beta-Fagarine);Oprea1_449938;Oprea1_598261;BSPBio_000735;MLS001049147;CHEMBL21396;SCHEMBL893654;SPBio_002656;BPBio1_000809;MEGxp0_000036;DTXSID90232116;HMS1570E17;HMS2097E17;HMS2268L06;HY-N2081;NSC94654;TNP00202;BDBM50486607;NSC217986;STL372641;AKOS004111157;CCG-208371;CAS-83-95-4;NCGC00016333-01;NCGC00016333-02;NCGC00016333-03;NCGC00016333-05;NCGC00142348-01;AC-34987;NS-03981;SMR000386971;BIM-0015492.P001;4,7,8-Trimethoxyfuro[2,3-b]quinoline #;CS-0018586;FT-0699040;EN300-303089;A864192;SR-01000739093;SR-01000739093-3;BRD-K25741894-001-03-8;Q27108296;5255-76-5;NCGC00016333-05_C14H13NO4_4,7,8-Trimethoxyfuro[2,3-b]quinoline	259.084458	0.7627300000000001	positive	nihnp	pluskal_nih_09P_C2_id
LLKIVVHUJOPYIV-UHFFFAOYSA-N	LLKIVVHUJOPYIV	CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C	CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C	6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one	6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one;CHEBI:181156;NCGC00347834-02;6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-][1]benzouran-9-one;NCGC00347834-02_C20H30O5_6,10a-Dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one	350.209324	2.0	negative	nihnp	pluskal_nih_09P_C2_id
HQPSNGXRJBMMAL-WHZRINGVSA-N	HQPSNGXRJBMMAL	C=C(C)C(=O)OC1C(O)C(C=O)=CCCC(CO)=CC2OC(=O)C(=C)C21	C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)[C@@H]1O	Deacetylorientalide	Deacetylorientalide;1258517-59-7;[(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate;MEGxp0_001234;ACon1_001022;DTXSID601347740;NCGC00380470-01;Methacrylic acid (3aS)-2-oxo-3-methylene-5beta-hydroxy-6-formyl-10-(hydroxymethyl)-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-4alpha-yl ester;NCGC00380470-01_C19H22O7_(3aS,4S,5S,6E,10Z,11aR)-6-Formyl-5-hydroxy-10-(hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl methacrylate	362.136553	0.7707999999999999	negative	nihnp	pluskal_nih_09P_C2_id
KHLABRVSJLTKHQ-WTOMSVJDSA-N	KHLABRVSJLTKHQ	CC(=O)OC1CC2(C)C(O)CC(C)=CC(OC(=O)c3ccc(O)cc3)C2C1(O)C(C)C	CC(=O)OC1C[C@]2(C)C(O)CC(C)=C[C@H](OC(=O)c3ccc(O)cc3)C2[C@]1(O)C(C)C	NCGC00380477-01	NCGC00380477-01;NCGC00380477-01_C24H32O7_Benzoic acid, 4-hydroxy-, (3R,4S,8aS)-2-(acetyloxy)-1,2,3,3a,4,7,8,8a-octahydro-3,8-dihydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester	432.214803	2.45638	negative	nihnp	pluskal_nih_09P_C2_id
VTKHRLZMWODHJA-QMYUBYRNSA-N	VTKHRLZMWODHJA	COc1c(O)ccc(C2Oc3c(cc(CCCO)cc3OC)C2COC2OC(CO)C(O)C(O)C2O)c1	COc1c(O)ccc([C@@H]2Oc3c(cc(CCCO)cc3OC)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	NCGC00380475-01	NCGC00380475-01;[[(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxybenzofuran-3-yl]methyl]beta-D-glucopyranoside;NCGC00380475-01_C26H34O11_beta-D-Glucopyranoside, [(2R,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-3-benzofuranyl]methyl	522.210112	-1.6456699999999973	both	nihnp	pluskal_nih_09P_C2_id
IRBLIRNSGBXQFB-MIDFUKFWSA-N	IRBLIRNSGBXQFB	CC12CC3(S(=O)(=O)O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O	C[C@@]12CC3(S(=O)(=O)O)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380481-01	NCGC00380481-01;NCGC00380481-01_C23H28O13S_	544.125062	-1.5167099999999982	both	nihnp	pluskal_nih_09P_C2_id
DRZYJIXQEOTQDA-VETDSPFISA-N	DRZYJIXQEOTQDA	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)[C@@H]2[C@@H]1O	NCGC00380479-01	NCGC00380479-01;NCGC00380479-01_C36H58O11_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,6beta,9xi,19alpha)-2,3,6,19-tetrahydroxy-28-oxoolean-12-en-28-yl]-	666.397913	1.4044999999999994	both	nihnp	pluskal_nih_09P_C2_id
ZZVZUHRMTUSANL-UHFFFAOYSA-N	ZZVZUHRMTUSANL	CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O	CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O	NCGC00347780-02	NCGC00347780-02;NCGC00347780-02_C38H61NO9_3-[(2-Acetamido-2-deoxyhexopyranosyl)oxy]-16-hydroxyolean-12-en-28-oic acid	675.434633	4.172400000000005	both	nihnp	pluskal_nih_09P_C2_id
FLZGWKBABNBFOA-UHFFFAOYSA-N	FLZGWKBABNBFOA	C=C(C(=O)OC)C1C(O)CC2(C)C(O)CCC(=O)C2C1O	C=C(C(=O)OC)C1C(O)CC2(C)C(O)CCC(=O)C2C1O	NCGC00380482-01	NCGC00380482-01;methyl 2-(1,3,5-trihydroxy-4a-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoate;NCGC00380482-01_C15H22O6_Methyl 2-(1,3,5-trihydroxy-4a-methyl-8-oxodecahydro-2-naphthalenyl)acrylate	298.141638	-0.1964000000000003	missing	nihnp	pluskal_nih_09P_C3_id
OXNYNKGAOAFFBD-AHZIVMAWSA-N	OXNYNKGAOAFFBD	Cc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c(=O)cco1	Cc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1	CHEMBL2335272	CHEMBL2335272;NCGC00380493-01;3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one;NCGC00380493-01_C17H24O12_4H-Pyran-4-one, 2-methyl-3-[[6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-glucopyranosyl]oxy]-	420.126776	-3.025409999999998	both	nihnp	pluskal_nih_09P_C3_id
YQOKGDRMWQLQNR-BMVMOQKNSA-N	YQOKGDRMWQLQNR	CC(=O)c1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1	CC(=O)c1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1	Bungeiside C	Bungeiside C;149475-53-6;1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone;Bungeiside-C;4-O-Priverosyl acetophenone;Asterbatanoside A;CHEMBL3402767;DTXSID60164278;CHEBI:182246;NCGC00380492-01;Ethanone, 1-(4-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)phenyl)-;NCGC00380492-01_C19H26O11_Ethanone, 1-[4-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]phenyl]-	430.147512	-2.985919999999997	both	nihnp	pluskal_nih_09P_C3_id
HCLCMXGQPIHMSN-CXXPSPARSA-N	HCLCMXGQPIHMSN	CC(C=CC1(O)C2(C)COC1(C)CC(O)C2)=CC(=O)OC1OC(CO)C(O)C(O)C1O	CC(/C=C/[C@]1(O)[C@@]2(C)CO[C@@]1(C)C[C@@H](O)C2)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380499-01	NCGC00380499-01;NCGC00380499-01_C21H32O10_1-O-{(2E,4E)-5-[(1R,3S,5S,8S)-3,8-Dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-2,4-pentadienoyl}-beta-D-glucopyranose	444.199547	-1.4869999999999988	negative	nihnp	pluskal_nih_09P_C3_id
ZBHRERABGSTQPS-LGMDPLHJSA-N	ZBHRERABGSTQPS	C=C1C(O)C(OC(=O)c2ccccc2)C2C(C)(C(=O)O)CCCC2(C)C1CCC(C)=CCO	C=C1C(O)C(OC(=O)c2ccccc2)C2C(C)(C(=O)O)CCCC2(C)C1CC/C(C)=C\CO	CHEBI:182897	CHEBI:182897;NCGC00380497-01;8-benzoyloxy-7-hydroxy-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;NCGC00380497-01_C27H36O6_1-Naphthalenecarboxylic acid, 8-(benzoyloxy)decahydro-7-hydroxy-5-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-	456.251189	4.320290000000004	both	nihnp	pluskal_nih_09P_C3_id
URTXXFGOVQACIC-UHFFFAOYSA-N	URTXXFGOVQACIC	CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1	CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1	NCGC00380484-01	NCGC00380484-01;NCGC00380484-01_C22H36O12_beta-D-Glucopyranose, 6-O-beta-D-glucopyranosyl-1-O-[(2,6,6-trimethyl-1-cyclohexen-1-yl)carbonyl]-	492.220677	-2.3196999999999965	both	nihnp	pluskal_nih_09P_C3_id
CJHYKSSBQRABTM-GKNYHGHUSA-N	CJHYKSSBQRABTM	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1	ACon1_001357	ACon1_001357;NCGC00180591-01;NCGC00180591-02;BRD-A33762984-001-01-1;NCGC00180591-02_C36H58O10_1-O-[(2alpha,3beta,5xi,9xi,18xi)-2,3,23-Trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	650.402998	2.435299999999999	both	nihnp	pluskal_nih_09P_C3_id
VVWSVSOPOPDXMM-VXHRKZPFSA-N	VVWSVSOPOPDXMM	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00380498-01	NCGC00380498-01;NCGC00380498-01_C48H76O18_(3beta,5xi,9xi,22beta)-22-Hydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranuronosyl-(1->2)-beta-D-glucopyranosiduronic acid	940.503166	1.824500000000004	both	nihnp	pluskal_nih_09P_C3_id
MLRIJUWUQTVDQE-RKQHYHRCSA-N	MLRIJUWUQTVDQE	OCC1OC(OCCc2ccccc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	18997-54-1	18997-54-1;Phenylethyl beta-D-glucopyranoside;(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-phenethoxytetrahydro-2H-pyran-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol;Phenylethyl 2-Glucoside;Phenylethyl b-D-glucopyranoside;phenethyl alcohol glucoside;CHEMBL510617;MEGxp0_000929;SCHEMBL8843011;ACon1_001188;CHEBI:182253;DTXSID801303726;2-phenylethyl-beta-d-glucopyranoside;beta -Phenylethyl beta -D-Glucoside;2-Phenylethyl O-beta-D-Glucopyranoside;NCGC00169593-01;NCGC00169593-02;BRD-K59028558-001-01-0;2-Phenylethyl beta-D-glucopyranoside, >=95% (LC/MS-ELSD);NCGC00169593-02_C14H20O6_2-Phenylethyl beta-D-glucopyranoside	284.125988	-1.0091100000000008	negative	nihnp	pluskal_nih_09P_C4_id
IVUFRBWVXKXZMM-UHFFFAOYSA-N	IVUFRBWVXKXZMM	CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1	CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1	CHEBI:182266	CHEBI:182266;NCGC00380501-01;NCGC00380501-01_C16H26O9_;3-hydroxy-2-[3-methyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid	362.157682	-1.7774999999999994	both	nihnp	pluskal_nih_09P_C4_id
UNLDGAKKIPYPKG-UHFFFAOYSA-N	UNLDGAKKIPYPKG	C=C(C)C1Cc2c(ccc(C(=O)OC3OC(CO)C(O)C(O)C3O)c2)O1	C=C(C)C1Cc2c(ccc(C(=O)OC3OC(CO)C(O)C(O)C3O)c2)O1	NCGC00380500-01	NCGC00380500-01;NCGC00380500-01_C18H22O8_	366.131468	-1.0489300000000006	negative	nihnp	pluskal_nih_09P_C4_id
ZRGXCWYRIBRSQA-UHFFFAOYSA-N	ZRGXCWYRIBRSQA	OC1COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C1O	OC1COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C1O	Phenylethyl primeveroside	Phenylethyl primeveroside;CHEBI:167926;NCGC00380502-01;2-(2-phenylethoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol;NCGC00380502-01_C19H28O10_beta-D-Glucopyranoside, 2-phenylethyl 6-O-beta-D-xylopyranosyl-	416.168247	-2.545809999999997	both	nihnp	pluskal_nih_09P_C4_id
CSGSKMJWQQEEQK-NHCPJIJJSA-N	CSGSKMJWQQEEQK	O=C(C=Cc1cc(O)c(O)cc1)OCC1OC(OC2CCCCC2O)C(O)C(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](O)[C@@H](O)[C@@H]1O	CHEBI:181833	CHEBI:181833;NCGC00380506-01;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-hydroxycyclohexyl)oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00380506-01_C21H28O10_2-Hydroxycyclohexyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside	440.168247	-1.1976299999999993	both	nihnp	pluskal_nih_09P_C4_id
DVSPQPSLJGJCEC-GEKMDQCKSA-N	DVSPQPSLJGJCEC	O=C(C=Cc1cc(O)c(O)cc1)OC1C(O)C(CO)OC(OC2CCCCC2O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O	NCGC00380507-01	NCGC00380507-01;NCGC00380507-01_C21H28O10_2-Hydroxycyclohexyl 3-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside	440.168247	-1.1976299999999993	both	nihnp	pluskal_nih_09P_C4_id
KMQUGCQVIDIVLT-CKNMYDPISA-N	KMQUGCQVIDIVLT	O=C(C=Cc1cc(O)c(O)cc1)OCc1ccccc1OC1OC(CO)C(O)C(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CHEMBL462995	CHEMBL462995;MEGxp0_000687;NCGC00380503-01;3-(3,4-Dihydroxyphenyl)acrylic acid 2-(beta-D-glucopyranosyloxy)benzyl ester;NCGC00380503-01_C22H24O10_2-(beta-D-Glucopyranosyloxy)benzyl (2E)-3-(3,4-dihydroxyphenyl)acrylate	448.136947	-1.463550000000001	both	nihnp	pluskal_nih_09P_C4_id
QIYRQEHCCPTEPY-KRWUGMCISA-N	QIYRQEHCCPTEPY	CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3cc(C(=O)O)cc(O)c3O)C(O)C(O)C2O)CC1	CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(C(=O)O)cc(O)c3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1	3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid	3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid;CHEBI:190993;NCGC00380505-01;NCGC00380505-01_C23H30O12_3,4-Dihydroxy-5-[(6-O-{[4-(2-hydroxy-2-propanyl)-1-cyclohexen-1-yl]carbonyl}-beta-D-glucopyranosyl)oxy]benzoic acid	498.173726	-1.4189399999999983	both	nihnp	pluskal_nih_09P_C4_id
DHPGIJYSTONUPM-UHFFFAOYSA-N	DHPGIJYSTONUPM	CC1CC2OCC3(O)CCC(O)C(C14CC(c1cocc1)OC4=O)C23CO	CC1CC2OCC3(O)CCC(O)C(C14CC(c1cocc1)OC4=O)C23CO	DTXSID80904911	DTXSID80904911;NCGC00380520-01;1332765-40-8;5-(3-Furyl)-2a',5'-dihydroxy-8b'-(hydroxymethyl)-7'-methyldodecahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2-one;NCGC00380520-01_C20H26O7_5-(3-Furyl)-2a',5'-dihydroxy-8b'-(hydroxymethyl)-7'-methyldodecahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2-one	378.167853	1.1185899999999998	negative	nihnp	pluskal_nih_09P_C5_id
LQQVURUBFJKELJ-QHPMEHETSA-N	LQQVURUBFJKELJ	C=C1C(=O)OC2C=C(CO)CCC=C(CO)C(OC(C)=O)C(OC(=O)C(C)CC)C12	C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)C(OC(=O)C(C)CC)C12	NCGC00380518-01_C22H30O8_(5S,10Z,11aR)-5-Acetoxy-6,10-bis(hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate	NCGC00380518-01_C22H30O8_(5S,10Z,11aR)-5-Acetoxy-6,10-bis(hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate	422.194068	1.6049999999999995	negative	nihnp	pluskal_nih_09P_C5_id
MIFAMIONJNEQDA-UHFFFAOYSA-N	MIFAMIONJNEQDA	COC12CC3C(C(C)C1=CC(=O)O2)C(O)C(OC(C)=O)C1C(C)(C)C(OC(C)=O)CCC31C	COC12CC3C(C(C)C1=CC(=O)O2)C(O)C(OC(C)=O)C1C(C)(C)C(OC(C)=O)CCC31C	NCGC00380517-01	NCGC00380517-01;NCGC00380517-01_C25H36O8_Phenanthro[3,2-b]furan-9(1H)-one, 3,5-bis(acetyloxy)-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydro-6-hydroxy-10a-methoxy-4,4,7,11b-tetramethyl-	464.241018	2.764900000000001	missing	nihnp	pluskal_nih_09P_C5_id
SNGHLUWTFLYPMT-OEZBNQCDSA-N	SNGHLUWTFLYPMT	CC1(C)OC2CC(=O)OCC23C1=C(O)C(=O)C1(C)C3CCC2(C)C(c3cocc3)OC(=O)C3OC321	CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)C3CC[C@@]2(C)[C@H](c3cocc3)OC(=O)[C@H]3O[C@]321	MEGxp0_000286	MEGxp0_000286;ACon0_000554;ACon1_000172;NCGC00180812-01;NCGC00180812-03;NCGC00180812-03_C26H28O9_1H,3H-Oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,8,10(6H,9aH)-trione, 12-(3-furanyl)-4,4a,8a,12,12a,13,14,14a-octahydro-7-hydroxy-6,6,8a,12a-tetramethyl-, (4aS,8aR,8bR,9aS,12S,12aS,14bR)-	484.173332	2.888490000000002	negative	nihnp	pluskal_nih_09P_C5_id
CBGLETFGTARBGG-UHFFFAOYSA-N	CBGLETFGTARBGG	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O	CHEBI:143759	CHEBI:143759;NCGC00380511-01;NCGC00380511-01_C26H36O11_;(3,4,5-trihydroxy-6-((4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yl)oxy)tetrahydro-2h-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate	524.225762	0.0726599999999996	both	nihnp	pluskal_nih_09P_C5_id
USQLNPJSDYEFJF-QPJJXVBHSA-N	USQLNPJSDYEFJF	CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)C21	CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21	NCGC00380519-01	NCGC00380519-01;NCGC00380519-01_C25H30O13_	538.168641	-1.6715199999999963	both	nihnp	pluskal_nih_09P_C5_id
OSDVNRJELRKKGM-PNIRBJDYSA-N	OSDVNRJELRKKGM	C=C1C(OC(C)=O)C(OC(=O)C(C)C)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O	C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O	MEGxp0_000276	MEGxp0_000276;ACon0_000436;NCGC00380508-01;(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,3,3a,5,8,10,11,12,13,13a-Decahydro-1,2,3a,11,13-pentaacetoxy-10-(isobutyryloxy)-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4,9(2H)-dione;NCGC00380508-01_C34H46O14_Propanoic acid, 2-methyl-, (2R,3R,3aS,4R,6S,7R,10E,12R,13aR)-2,3,4,6,13a-pentakis(acetyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-2,9,9,12-tetramethyl-5-methylene-8,13-dioxo-1H-cyclopentacyclododecen-7-yl ester	678.288756	2.9194000000000013	positive	nihnp	pluskal_nih_09P_C5_id
KLSSFMQBLMDBRQ-WCSXKCKPSA-N	KLSSFMQBLMDBRQ	C=C1C(OC(C)=O)C(OC(=O)C(C)CC)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O	C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)CC)[C@H]1OC(C)=O	MEGxp0_000278	MEGxp0_000278;ACon0_000633;[(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] 2-methylbutanoate;NCGC00380509-01;(1R,6E)-1beta,2alpha,3abeta,11beta,13alpha-Pentaacetoxy-2,5alpha,8,8-tetramethyl-10alpha-(2-methylbutyryloxy)-12-methylene-2,3,3a,4,5,8,9,10,11,12,13,13aalpha-dodecahydro-1H-cyclopentacyclododecene-4,9-dione;NCGC00380509-01_C35H48O14_Butanoic acid, 2-methyl-, (2R,3R,3aS,4R,6S,7R,10E,12R,13aR)-2,3,4,6,13a-pentakis(acetyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-2,9,9,12-tetramethyl-5-methylene-8,13-dioxo-1H-cyclopentacyclododecen-7-yl ester	692.304406	3.3095000000000008	positive	nihnp	pluskal_nih_09P_C5_id
LUADJIBUFOIMNV-UHFFFAOYSA-N	LUADJIBUFOIMNV	CC1CC=C2C1CC1(O)C(=O)CC2(C)C1(C)CO	CC1CC=C2C1CC1(O)C(=O)CC2(C)C1(C)CO	CHEBI:181557	CHEBI:181557;NCGC00380529-01;8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.02,6]undec-2-en-9-one;NCGC00380529-01_C15H22O3_4,7-Methanoazulen-6(1H)-one, 2,4,5,7,8,8a-hexahydro-7-hydroxy-9-(hydroxymethyl)-1,4,9-trimethyl-, (1S,4R,7R,8aS)-	250.156895	1.6813	missing	nihnp	pluskal_nih_09P_C6_id
XMJAJFVLHDIEHF-CRBRZBHVSA-N	XMJAJFVLHDIEHF	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C=CC1=CCOC1=O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	42895-58-9	"42895-58-9;14-Deoxy-11,12-didehydroandrographolide;14-Deoxy-11,12-dehydroandrographolide;AP-10;UNII-5S0X4YZJ0E;5S0X4YZJ0E;11,12-Didehydro-14-deoxyandrographolide;4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one;CHEBI:69808;2(5H)-Furanone, 3-((1E)-2-((1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethenyl)-;3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethenyl}furan-2(5H)-one;""14-dehydro Andrographolide;AP10"";MLS001215174;CHEMBL361568;MEGxp0_000982;SCHEMBL20668923;DTXSID301347789;HMS2881G03;HY-N1490;BBL010995;MFCD07778081;STK802121;AKOS005622504;CS-7534;NCGC00163645-01;NCGC00163645-02;AC-34799;SMR000543109;14-Deoxy-11,12-didehydro andrographolide;E80829;SR-01000814886;A1-06836;SR-01000814886-4;Q27138150;14-Deoxy-11,12-didehydroandrographolide, analytical standard;14-DEOXY-11,12-DEHYDROANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC];NCGC00163645-02_C20H28O4_3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]vinyl}-2(5H)-furanone"	332.198759	2.767800000000001	both	nihnp	pluskal_nih_09P_C6_id
ALGYTGOYQATWBA-UHFFFAOYSA-N	ALGYTGOYQATWBA	CC(C)(O)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2O	CC(C)(O)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2O	NCGC00380525-01	NCGC00380525-01;9-HYDROXY-7-(2-HYDROXYPROPAN-2-YL)-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID;NCGC00380525-01_C20H28O4_7,15-Dihydroxyabieta-8,11,13-trien-18-oic acid	332.198759	3.3356700000000017	both	nihnp	pluskal_nih_09P_C6_id
UFEHYRPBLFGEJW-UHFFFAOYSA-N	UFEHYRPBLFGEJW	CC(C)C1(O)C=C2C(=O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1	CC(C)C1(O)C=C2C(=O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1	7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid	7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;MEGxp0_000761;CHEBI:181114;NCGC00380522-01;NCGC00380522-01_C20H30O4_1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-7-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-	334.214409	3.5800000000000027	missing	nihnp	pluskal_nih_09P_C6_id
NRNSOEIINXSQRA-UHFFFAOYSA-N	NRNSOEIINXSQRA	CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3cocc3)C2C1	CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3cocc3)C2C1	NCGC00380526-01	NCGC00380526-01;NCGC00380526-01_C22H30O6_1-Naphthalenecarboxylic acid, 3-(acetyloxy)-5-[2-(3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-8a-(hydroxymethyl)-5,6-dimethyl-	390.204239	3.5349900000000023	negative	nihnp	pluskal_nih_09P_C6_id
SSFXFPCIUUFGJD-UHFFFAOYSA-N	SSFXFPCIUUFGJD	CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C	CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C	(1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate	(1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate;CHEBI:181051;NCGC00380527-01;NCGC00380527-01_C24H30O7_Benzoic acid, 4-hydroxy-, 1-(acetyloxy)-1,2,3,3a,4,7,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-7-oxo-4-azulenyl ester	430.199153	2.664580000000001	negative	nihnp	pluskal_nih_09P_C6_id
NUXKLJINNAOFAH-GLKIMFHVSA-N	NUXKLJINNAOFAH	CC=C(C)C(=O)OC1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2C1(C)CCC2(O)C(C)C	C/C=C(/C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)C2[C@](O)(C(C)C)CC[C@@]21C	MEGxp0_000732	MEGxp0_000732;ACon0_000029;ACon1_001531;NCGC00180409-01;NCGC00180409-03;BRD-A71751142-001-01-6;[(3R,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate;NCGC00180409-03_C27H36O6_Benzoic acid, 4-hydroxy-, (3R,4S,8S,8aS)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-4-azulenyl ester	456.251189	4.431880000000004	negative	nihnp	pluskal_nih_09P_C6_id
JNSBCCXCRAPAIK-NTEUORMPSA-N	JNSBCCXCRAPAIK	CC(C)(O)C=CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C	CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C	NCGC00380528-01	NCGC00380528-01;NCGC00380528-01_C30H50O4_Lanost-23-en-3-one, 16,20,25-trihydroxy-, (23E)-	474.37091	5.679600000000006	negative	nihnp	pluskal_nih_09P_C6_id
VNOMXNULTAUIDL-UHFFFAOYSA-N	VNOMXNULTAUIDL	C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O	C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O	CHEBI:181291	CHEBI:181291;NCGC00380535-01;NCGC00380535-01_C20H28O3_12-Oxopimara-9(11),15-dien-18-oic acid;7-ethenyl-1,4a,7-trimethyl-6-oxo-2,3,4,8,8a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	316.203845	4.385200000000003	negative	nihnp	pluskal_nih_09P_C7_id
HHAMKMUMKLXDFQ-KFRFNOKNSA-N	HHAMKMUMKLXDFQ	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4CO	C[C@]12CCC[C@](C)(C(=O)O)C1CCC13CC(CO)C(CCC12)C3	CHEBI:183425	CHEBI:183425;NCGC00380536-01;(5epsilon,9epsilon,16epsilon)-17-Hydroxykauran-19-oic acid;(5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;NCGC00380536-01_C20H32O3_(5xi,9xi,16xi)-17-Hydroxykauran-19-oic acid	320.235145	4.092400000000003	missing	nihnp	pluskal_nih_09P_C7_id
YJSHRIGISKAHBT-JFTDWGSPSA-N	YJSHRIGISKAHBT	O=C(O)C=Cc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)OCO2	O=C(O)/C=C/c1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO2	Thyrsifloside	Thyrsifloside;NCGC00380533-01;NCGC00380533-01_C16H18O10_	370.089997	-2.750139999999999	both	nihnp	pluskal_nih_09P_C7_id
VAFAXNHOIDDOAS-UHFFFAOYSA-N	VAFAXNHOIDDOAS	C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(=C)CC2OC(=O)C(COC)C12	C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(=C)CC2OC(=O)C(COC)C12	NCGC00380534-01	NCGC00380534-01;NCGC00380534-01_C20H24O7_2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,10,11,11a-decahydro-3-(methoxymethyl)-6-methyl-10-methylene-2,7-dioxo-6,9-epoxycyclodeca[b]furan-4-yl ester	376.152203	1.8704	missing	nihnp	pluskal_nih_09P_C7_id
UKSHFSUBKYPKMO-VDKCXIARSA-N	UKSHFSUBKYPKMO	CCC(C)(O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CCC(C)(O)C(O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	CHEBI:183501	CHEBI:183501;NCGC00380542-01;4-(beta-D-Glucopyranosyloxy)benzyl 4,5-dideoxy-3-C-methylpentonate;[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate;NCGC00380542-01_C19H28O10_Pentonic acid, 4,5-dideoxy-3-C-methyl-, [4-(beta-D-glucopyranosyloxy)phenyl]methyl ester	416.168247	-2.086719999999997	both	nihnp	pluskal_nih_09P_C7_id
RSKTWDAINBIMPD-MCVCZSGFSA-N	RSKTWDAINBIMPD	CC1(C)C2CCC(COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1C2	CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2	NCGC00380538-01	NCGC00380538-01;NCGC00380538-01_C21H36O10_(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	448.230847	-1.6598999999999966	both	nihnp	pluskal_nih_09P_C7_id
HPSWAEGGWLOOKT-OWOJBTEDSA-N	HPSWAEGGWLOOKT	OCC1OC(Oc2cc(C=Cc3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O	OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O	SCHEMBL16558870	SCHEMBL16558870;SCHEMBL19914928;SCHEMBL23836830;NCGC00380545-01;NCGC00380545-01_C26H32O14_3-{(E)-2-[4-(beta-D-Glucopyranosyloxy)-2-hydroxyphenyl]vinyl}-5-hydroxyphenyl beta-D-glucopyranoside	568.179206	-4.333459999999992	both	nihnp	pluskal_nih_09P_C7_id
YXLFAIVUWSKRHO-HWYBYZGISA-N	YXLFAIVUWSKRHO	CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OCC(O)C(O)C5O)CCC34C)C2(C)C)OC(COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C1O	CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5O)CC[C@]34C)C2(C)C)O[C@H](COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)[C@@H](O)[C@@H]1O	NCGC00380541-01	NCGC00380541-01;NCGC00380541-01_C55H89NO20_	1083.597794	0.8028000000000073	both	nihnp	pluskal_nih_09P_C7_id
LZGVQJDYLAUCGI-UHFFFAOYSA-N	LZGVQJDYLAUCGI	C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O	C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O	CHEBI:181614	CHEBI:181614;NCGC00380552-01;[5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate;NCGC00380552-01_C22H36O3_2(1H)-Naphthalenone, 8-[5-(acetyloxy)-3-methylpentyl]octahydro-4,4,8a-trimethyl-7-methylene-	348.266445	5.333700000000006	positive	nihnp	pluskal_nih_09P_C8_id
JGWDBQRLOBLTHU-XHOJKXOPSA-N	JGWDBQRLOBLTHU	C=C(C)C(=O)OC1CC(C)(O)C(=O)CC(O)C(C)=CC2OC(=O)C(=C)C21	C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)CC(O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	NCGC00380558-01_C19H24O7_2-Propenoic acid, 2-methyl-, (3aR,4S,6R,11aR)-2,3,3a,4,5,6,7,8,9,11a-decahydro-6,9-dihydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester	NCGC00380558-01_C19H24O7_2-Propenoic acid, 2-methyl-, (3aR,4S,6R,11aR)-2,3,3a,4,5,6,7,8,9,11a-decahydro-6,9-dihydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester	364.152203	0.9932000000000002	both	nihnp	pluskal_nih_09P_C8_id
PEFFBGFCZXFQSX-UHFFFAOYSA-N	PEFFBGFCZXFQSX	C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(=O)CCC(=O)O	C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(=O)CCC(=O)O	NCGC00380550-01	NCGC00380550-01;NCGC00380550-01_C24H40O5_4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid	408.287574	4.970400000000004	both	nihnp	pluskal_nih_09P_C8_id
JIDXOGPQCVBGSC-BXUICYMCSA-N	JIDXOGPQCVBGSC	CC1=CCC(C(C)(C)OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CC1	CC1=CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1	NCGC00380554-01	NCGC00380554-01;p-Mentha-1-ene-8-yl 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside;NCGC00380554-01_C22H38O10_2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	462.246497	-0.8202999999999976	negative	nihnp	pluskal_nih_09P_C8_id
RTCISXKUWWQSRF-FKGKEHBJSA-N	RTCISXKUWWQSRF	COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(O)C2O)cc1	COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1	Verbascoside A	Verbascoside A;MEGxp0_001255;ACon1_001523;CHEBI:189473;NCGC00180417-01;NCGC00180417-03;BRD-K71609265-001-01-5;[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;NCGC00180417-03_C31H40O16_(1aS,1bS,2S,5aR,6S,6aS)-6-({6-Deoxy-4-O-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	668.231635	-2.9827199999999925	negative	nihnp	pluskal_nih_09P_C8_id
ITXARCZXQRQZRW-KNTRCKAVSA-N	ITXARCZXQRQZRW	CC12CCC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CC1CCC1C2CCC2(C)C(=C3COC(=O)C3)CCC12O	CC12CCC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CC1CCC1C2CCC2(C)/C(=C3/COC(=O)C3)CCC12O	NCGC00380546-01	NCGC00380546-01;NCGC00380546-01_C35H54O14_	698.351356	-0.6031999999999957	negative	nihnp	pluskal_nih_09P_C8_id
IMIAGCONYJPMDY-DYYRVMIMSA-N	IMIAGCONYJPMDY	CC(=O)OCC12C(OC(C)=O)C(=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1c(nccc1)C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O	CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O	EVONINE	EVONINE;DTXSID50904206;33458-64-9;NCGC00380549-01;NCGC00380549-01_C36H43NO17_Evonine	761.253099	0.5614800000000035	positive	nihnp	pluskal_nih_09P_C8_id
GERYLLMWVVIZJZ-BNBPNVOJSA-N	GERYLLMWVVIZJZ	CC1OC(OC2C(O)COC(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00380557-01	NCGC00380557-01;NCGC00380557-01_C53H84O22_1-O-[(3beta,5xi,9xi)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	1072.545424	-0.2762999999999913	both	nihnp	pluskal_nih_09P_C8_id
FRKSUZNYGQQZCP-VNLYWEROSA-N	FRKSUZNYGQQZCP	CC1=C2CC3(C)C(C)CCCC3C(O)C2OC1=O	CC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2OC1=O	NCGC00380567-01	NCGC00380567-01;NCGC00380567-01_C15H22O3_Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9-hydroxy-3,4a,5-trimethyl-, (4aR,5S)-	250.156895	2.4354000000000005	missing	nihnp	pluskal_nih_09P_C9_id
DDHXERAMOVJOAJ-UHFFFAOYSA-N	DDHXERAMOVJOAJ	C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12	C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12	(9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate	(9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate;CHEBI:182463;NCGC00347785-02;(9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[][1]benzouran-8-yl) acetate;NCGC00347785-02_C17H22O5_9a-Hydroxy-3,8a-dimethyl-5-methylene-2-oxo-2,4,4a,5,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-8-yl acetate	306.146724	2.2463000000000006	positive	nihnp	pluskal_nih_09P_C9_id
SNZHVLUQMJWWPN-UHFFFAOYSA-N	SNZHVLUQMJWWPN	C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12	C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12	(9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate	(9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate;CHEBI:181294;NCGC00380563-01;(9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]uran-4-yl) 3-methylbut-2-enoate;NCGC00380563-01_C20H22O6_4-Hydroxy-5,8-dimethyl-3-methylene-2,7-dioxo-2,3,3a,4,4a,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl 3-methyl-2-butenoate	358.141638	1.7984	negative	nihnp	pluskal_nih_09P_C9_id
QYCVLCCQAORDAF-OKDMDMGYSA-N	QYCVLCCQAORDAF	C=C(C)C(=O)OC1CC(C)(O)C2(O)CCC(C)(C=C3OC(=O)C(COC)=C31)O2	C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C2(O)CCC(C)(/C=C3/OC(=O)C(COC)=C31)O2	NCGC00380561-01	NCGC00380561-01;NCGC00380561-01_C20H26O8_2-Propenoic acid, 2-methyl-, (4S,6R,11E)-2,4,5,6,7,8,9,10-octahydro-6,7-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-7,10-epoxycyclodeca[b]furan-4-yl ester	394.162768	1.2704	missing	nihnp	pluskal_nih_09P_C9_id
BWAZUXQZSXFTJK-VPTIGGDOSA-N	BWAZUXQZSXFTJK	C=C(C)C(=O)OC1C2C(=C)C(=O)OC2CC(C)C2OC2C(=O)C(C)(O)C1OC(=O)C(=C)C	C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(=O)C(=C)C	2,3-Epoxyjuanislamin	2,3-Epoxyjuanislamin;MEGxp0_000961;ACon1_000665;NCGC00169479-01;NCGC00169479-03;BRD-K94817469-001-01-1;NCGC00169479-03_C23H28O9_(1aS,3R,4R,5S,5aS,8aR,10R,10aS)-3-Hydroxy-3,10-dimethyl-6-methylene-2,7-dioxododecahydrooxireno[7,8]cyclodeca[1,2-b]furan-4,5-diyl bis(2-methylacrylate)	448.173332	1.1872999999999994	positive	nihnp	pluskal_nih_09P_C9_id
ITMCBHIQGZAEPX-UHFFFAOYSA-N	ITMCBHIQGZAEPX	CC1(C)OC(=O)CC(O)C2(C)C1CC(=O)C1(C)C2C(O)CC2(C)C(c3cocc3)OC(=O)C3OC321	CC1(C)OC(=O)CC(O)C2(C)C1CC(=O)C1(C)C2C(O)CC2(C)C(c3cocc3)OC(=O)C3OC321	NCGC00380560-01	NCGC00380560-01;NCGC00380560-01_C26H32O9_Oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-c]oxepin-3,10,12(1H,4H,10aH)-trione, 8-(3-furanyl)decahydro-5,6-dihydroxy-1,1,5a,7a,11b-pentamethyl-	488.204633	2.03549	both	nihnp	pluskal_nih_09P_C9_id
UABRYEZSGXDDDK-RGVLZGJSSA-N	UABRYEZSGXDDDK	CC=C(C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C	C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C	CHEBI:182689	CHEBI:182689;NCGC00380573-01;[3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] (E)-2-methylbut-2-enoate;[3-acetyloxy-16-(uran-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] (E)-2-methylbut-2-enoate;NCGC00380573-01_C37H50O10_2-Butenoic acid, 2-methyl-, 5-(acetyloxy)-8-(3-furanyl)hexadecahydro-1,1,5a,7a,10b-pentamethyl-7-(2-methyl-1-oxopropoxy)-3-oxooxireno[1',5']cyclopenta[1',2':5,6]naphth[2,1-c]oxepin-11-yl ester, (2E)-	654.340398	6.011490000000006	positive	nihnp	pluskal_nih_09P_C9_id
UPGNUKWUJCJKHN-RJOBNQAYSA-N	UPGNUKWUJCJKHN	COC1CC(OC2CCC3(C)C(=CCC4C3C(O)C(O)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(O)C2O)C(C)O1	COC1CC(O[C@H]2CC[C@@]3(C)C(=CCC4C3C(O)[C@@H](O)[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(O)C2O)C(C)O1	CHEBI:182256	CHEBI:182256;NCGC00380562-01;1-[(3S,10R,12S,13S,14S,17S)-11,12,14-trihydroxy-3-[4-methoxy-5-[4-methoxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;NCGC00380562-01_C41H66O15_Pregn-5-en-20-one, 3-[[O--6-deoxyhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-11,12,14-trihydroxy-, (3beta,8xi,9xi,12beta,14beta)-	798.440171	1.4938000000000051	negative	nihnp	pluskal_nih_09P_C9_id
RTNGMIUMJUOABT-ONKYJICLSA-N	RTNGMIUMJUOABT	COC1=CC(=O)OC1=C(OC)C1OC1c1ccccc1	COC1=CC(=O)O/C1=C(/OC)[C@@H]1O[C@H]1c1ccccc1	MEGxp0_001357	MEGxp0_001357;ACon1_001272;NCGC00169512-01;NCGC00169512-02;BRD-K20699587-001-01-9;(5E)-4-methoxy-5-[methoxy-[(2R,3S)-3-phenyloxiran-2-yl]methylidene]furan-2-one;NCGC00169512-02_C15H14O5_2(5H)-Furanone, 4-methoxy-5-[methoxy[(2R,3S)-3-phenyloxiranyl]methylene]-, (5E)-	274.084124	2.01689	positive	nihnp	pluskal_nih_09P_C10_id
QKSRJNOHZIOCSF-KWFAMOQRSA-N	QKSRJNOHZIOCSF	C=C1C(=O)OC2C1C(OC(=O)C(C)CO)CC1(C)C(O)CCC(=O)C21	C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)CO)C[C@@]1(C)[C@H](O)CCC(=O)[C@H]21	MEGxp0_000681	MEGxp0_000681;ACon1_000777;NCGC00169369-01;NCGC00169369-02;BRD-A22228126-001-01-5;NCGC00169369-02_C18H24O7_(3aR,4S,5aR,6R,9aS,9bS)-6-Hydroxy-5a-methyl-3-methylene-2,9-dioxododecahydronaphtho[1,2-b]furan-4-yl 3-hydroxy-2-methylpropanoate	352.152203	0.3743999999999994	negative	nihnp	pluskal_nih_09P_C10_id
QMWJARHMJRTJMQ-UHFFFAOYSA-N	QMWJARHMJRTJMQ	CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O	CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O	3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one	3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one;ACon1_002218;CHEBI:181884;NCGC00179711-01;NCGC00179711-03;BRD-A98505904-001-01-3;3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-uran-5-one;NCGC00179711-03_C20H30O6_2(5H)-Furanone, 5-hydroxy-4-[2-(octahydro-2,3-dihydroxy-5,6,8a-trimethylspiro[naphthalene-1(2H),2'-oxiran]-5-yl)ethyl]-	366.204239	1.5214	negative	nihnp	pluskal_nih_09P_C10_id
DGDWCRWJRNMRKX-DILZHRMZSA-N	DGDWCRWJRNMRKX	CC(=O)OCC1=CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	Asperulosidic acid	Asperulosidic acid;25368-11-0;CHEMBL460030;(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid;Asperuloside acid;SCHEMBL422107;MEGxp0_000737;ACon1_001484;CHEBI:167730;DTXSID201315882;HY-N6246;BDBM50202632;AKOS037514940;NCGC00180458-01;NCGC00180458-02;AC-34118;Asperulosidic acid, >=90% (LC/MS-ELSD);CS-0032781;BRD-K47416262-001-01-9;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A.ALPHA.,5,7A.ALPHA.-TETRAHYDRO-5.BETA.-HYDROXY-7-(HYDROXYMETHYL)-, 7-ACETATE;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 7-((ACETYLOXY)METHYL)-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-, (1S,4AS,5S,7AS)-;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 7-((ACETYLOXY)METHYL)-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-, (1S-(1.ALPHA.,4A.ALPHA.,5.BETA.,7A.ALPHA.))-;NCGC00180458-02_C18H24O12_Cyclopenta[c]pyran-4-carboxylic acid, 7-[(acetyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-, (1S,4aS,5S,7aS)-	432.126776	-2.7758999999999974	both	nihnp	pluskal_nih_09P_C10_id
NLLJGJGLOHFJMI-FDPZVKDNSA-N	NLLJGJGLOHFJMI	CC(=O)OC1C(OC(=O)C(C)C)C2(C)OC3(CCC2(C)C2CCCC4(CO4)C12C)COC(=O)C3	CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3	NCGC00380581-01	NCGC00380581-01;(2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate;NCGC00380581-01_C26H38O8_(4a'R,5'S,6'R,6a'S,7'R,10a'R,10b'R)-6'-Acetoxy-4a',6a',10b'-trimethyl-5-oxododecahydro-2'H-dispiro[furan-3,3'-benzo[f]chromene-7',2''-oxiran]-5'-yl 2-methylpropanoate	478.256668	3.336000000000002	positive	nihnp	pluskal_nih_09P_C10_id
XTDOKCBBQODVJW-LTDPXCIYSA-N	XTDOKCBBQODVJW	CC(=O)OC1C(C)OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(C)=O)C1OC(=O)C=Cc1ccccc1	CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H]1C	Scropolioside D	Scropolioside D;Scrospioside A;ACon1_001947;NCGC00179976-01;NCGC00179976-03;BRD-K91121899-001-01-1;[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate;NCGC00179976-03_C34H42O17_(1aS,1bS,2S,5aR,6S,6aS)-6-({2,4-Di-O-acetyl-6-deoxy-3-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	722.2422	-1.3873099999999945	both	nihnp	pluskal_nih_09P_C10_id
BRXNFHGWRDJMSF-HNQOWBRJSA-N	BRXNFHGWRDJMSF	CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(OC(=O)C=Cc2ccc(O)cc2)C1OC(=O)C=Cc1ccc(O)cc1	C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1	NCGC00380574-01	NCGC00380574-01;NCGC00380574-01_C39H44O18_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[6-deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl	800.252765	-1.832939999999992	both	nihnp	pluskal_nih_09P_C10_id
JDQAJUDONPAIME-KAOHWJMUSA-N	JDQAJUDONPAIME	CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O	CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O	NCGC00380575-01	NCGC00380575-01;NCGC00380575-01_C49H78O18_Olean-12-en-28-oic acid, 23-hydroxy-3-[[O-pentopyranosyl-(1->3)-O--6-deoxyhexopyranosyl-(1->4)-6-O-acetylhexopyranosyl]oxy]-, (3beta,5xi,9xi)-	954.518816	1.916100000000005	positive	nihnp	pluskal_nih_09P_C10_id
VDUIGYAPSXCJFC-UHFFFAOYSA-N	VDUIGYAPSXCJFC	CC1CCCCCC(=O)c2c(cc(O)cc2O)CC(=O)O1	CC1CCCCCC(=O)c2c(cc(O)cc2O)CC(=O)O1	Curvularin	Curvularin;NSC166071;(S)-Curvularin;NSC-166071;CHEMBL482052;SCHEMBL2140562;ACon1_001974;CHEBI:181803;HB3853;13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione;NCGC00179952-01;NCGC00179952-02;NCI60_001283;J-000384;BRD-A14601022-001-01-8;Q15410913;11,13-Dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[d]oxacyclododecine-2,10-dione;11,13-Dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione;13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,11-dione;2H-3-Benzoxacyclododecin-2, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-;2H-3-Benzoxacyclododecin-2, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-, (-)-;2H-3-Benzoxacyclododecin-2, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-, (S)-;11,13-Dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione #;2H-3-Benzoxacyclododecin-2, 10(1H)-dione, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-, (-)-;2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-11, 13-dihydroxy-4-methyl-;NCGC00179952-02_C16H20O5_2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-	292.131074	1.6845599999999998	negative	nihnp	pluskal_nih_09P_C11_id
JTHHOHSDOJJNFN-ZXSHYABSSA-N	JTHHOHSDOJJNFN	CC=C(C)C(=O)OC1C=CC(=O)OC1C=CC(O)C(C)O	C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@H](O)[C@H](C)O	NCGC00380589-01	NCGC00380589-01;[(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate;NCGC00380589-01_C15H20O6_(2S,3S)-2-[(1E,3R,4S)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate	296.125988	0.6438999999999999	positive	nihnp	pluskal_nih_09P_C11_id
LQYPUZKOEZWGBX-BASLNEPJSA-N	LQYPUZKOEZWGBX	COc1cc(OC)c(C(=O)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O)c(C)c1	COc1cc(OC)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)c1	kipukasin D	kipukasin D;Kioukasin D;MEGxm0_000333;ACon0_000996;CHEBI:182241;HY-N7609;Kipukasin D, >=90% (LC/MS-UV);NCGC00347813-02;CS-0134785;NCGC00347813-02_C19H22N2O9_Uridine, 3'-(2,4-dimethoxy-6-methylbenzoate);[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate	422.13253	0.1039599999999995	negative	nihnp	pluskal_nih_09P_C11_id
ULPUBSPPYRXUOZ-UHFFFAOYSA-N	ULPUBSPPYRXUOZ	COc1c(C(=O)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2OC(C)=O)c(C)cc(O)c1	COc1c(C(=O)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2OC(C)=O)c(C)cc(O)c1	ACon1_002430	ACon1_002430;NCGC00169855-01;NCGC00169855-03;BRD-A49466743-001-01-3;[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate;NCGC00169855-03_C20H22N2O10_2,4(1H,3H)-Pyrimidinedione, 1-[2-O-acetyl-3-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)pentofuranosyl]-	450.127445	0.3717599999999992	negative	nihnp	pluskal_nih_09P_C11_id
MAWCJLLSYLMLHT-UTRMSSBJSA-N	MAWCJLLSYLMLHT	COc1cc(OC)c(C(=O)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2OC(C)=O)c(C)c1	COc1cc(OC)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)c1	Kioukasin A	Kioukasin A;MEGxm0_000334;ACon0_000995;ACon1_000254;Kipukasin A, >=95% (LC/MS-UV);NCGC00180737-01;NCGC00180737-03;BRD-K96660431-001-01-8;NCGC00180737-03_C21H24N2O10_Uridine, 2'-acetate 3'-(2,4-dimethoxy-6-methylbenzoate);[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate	464.143095	0.6747599999999999	both	nihnp	pluskal_nih_09P_C11_id
GRBXNADBNJGZRK-GJEDHNSHSA-N	GRBXNADBNJGZRK	COC(=O)C12C(=O)C(C)C(=O)C1(C)C(C)=CC1C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC12C	COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C	Andrastin A	Andrastin A;174232-42-9;NSC-697452;NSC697452;Androst-11-ene-14-carboxylic acid, 3-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxo-, methyl ester, (3beta,5beta,8alpha,9beta,10alpha,13alpha)-;VL8DJU4GFD;MEGxm0_000510;CHEMBL1988864;ACon0_000842;ACon1_001197;DTXSID70938482;Andrastin A, Aspergillus fumigatus;NCGC00169584-01;NCGC00169584-03;NCI60_034752;J-010973;BRD-A08822169-001-01-1;Q15410283;Androst-11-ene-14-carboxylic acid,4,8,12,16 -pentamethyl-15,17,19-trioxo-, methyl ester, (3.beta.,5.beta.,8.alpha.,9.beta.,10.alpha.,13.alpha.)-;Methyl-3-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxoandrost-11-ene-14-carboxylate;NCGC00169584-03_C28H38O7_Methyl (3beta,5beta,8alpha,9beta,10alpha,13alpha)-3-acetoxy-4,4,8,12,16-pentamethyl-15,17,19-trioxoandrost-11-ene-14-carboxylate	486.261754	3.8694000000000015	both	nihnp	pluskal_nih_09P_C11_id
RPJBXUNEXVNBIF-UHFFFAOYSA-N	RPJBXUNEXVNBIF	CC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O	CC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O	7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone	7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone;CHEBI:183894;NCGC00347652-02;NCGC00347652-02_C35H53N5O7_12-Benzyl-3-isobutyl-6,9-diisopropyl-5,8-dimethyldodecahydro-1H,3H-pyrrolo[1,2-q][1,4,7,10,13,17]oxapentaazacyclononadecine-1,4,7,10,13,17(14H)-hexone	655.394499	2.0939900000000047	positive	nihnp	pluskal_nih_09P_C11_id
JKLAVFMVEROOKJ-ARADSITGSA-N	JKLAVFMVEROOKJ	COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(O)C2OC2OC(CO)C(O)C(O)C2O)cc1	COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3C4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1	NCGC00347668-02	NCGC00347668-02;NCGC00347668-02_C37H50O21_(1aS,2S,6S,6aS)-6-({6-Deoxy-3-O-(beta-D-glucopyranosyl)-4-O-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	830.284459	-5.158519999999983	both	nihnp	pluskal_nih_09P_C11_id
WGUHOBJSLARYHD-UHFFFAOYSA-N	WGUHOBJSLARYHD	COc1cc(O)cc2c1C(=O)OC(C)C2	COc1cc(O)cc2c1C(=O)OC(C)C2	3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin	3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin;MEGxm0_000188;ACon1_001199;NCGC00169582-01;NCGC00169582-02;BRD-A35656996-001-01-9;6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one;944711-09-5;Pyrenocin A - NCGC00169582-02_C11H12O4_1H-2-Benzopyran-1-one, 3,4-dihydro-6-hydroxy-8-methoxy-3-methyl-;NCGC00169582-02_C11H12O4_1H-2-Benzopyran-1-one, 3,4-dihydro-6-hydroxy-8-methoxy-3-methyl-	208.073559	0.46796	missing	nihnp	pluskal_nih_09P_C12_id
QYINOGPWFQBOJX-MDZDMXLPSA-N	QYINOGPWFQBOJX	CC(CO)=C1CCC23COC(C2)C(O)(C(=O)O)CCC13	C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13	MEGxm0_000046	MEGxm0_000046;ACon0_000012;ACon1_000229;NCGC00180760-01;NCGC00180760-02;NCGC00180760-02_C15H22O5_1H-3,9a-Methanocyclopent[c]oxocin-4-carboxylic acid, octahydro-4-hydroxy-7-(2-hydroxy-1-methylethylidene)-, (7E)-	282.146724	1.0899999999999996	negative	nihnp	pluskal_nih_09P_C12_id
OGTDCWCKOKLYSK-UHFFFAOYSA-N	OGTDCWCKOKLYSK	CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1	CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1	MEGxm0_000258	MEGxm0_000258;CHEBI:181596;NCGC00380315-02;2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulanylpropanoic acid;2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid;NCGC00380315-01!2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid;NCGC00380315-02_C13H20O6S_2-Hydroxy-3-[(10-methyl-2,7-dioxo-5-oxecanyl)sulfanyl]propanoic acid	304.098059	0.9985999999999996	negative	nihnp	pluskal_nih_09P_C12_id
TXPRZPDVUZCNLB-YECGNMMBSA-N	TXPRZPDVUZCNLB	CC=CC=CC(=O)OC1CCC=CC(O)C(O)C(CCC)OC1=O	C/C=C/C=C/C(=O)OC1CC/C=C/C(O)C(O)C(CCC)OC1=O	Pinolidoxin	Pinolidoxin;152985-39-2;[(5E)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate;C08503;AC1NQY5Q;Pinolidioxin;CHEBI:8223;DTXSID40415078;MolPort-005-944-419;NCGC00380593-01;NP-009314;Q27107995;NCGC00380593-01_C18H26O6_2,4-Hexadienoic acid, (6E)-3,4,5,8,9,10-hexahydro-8,9-dihydroxy-2-oxo-10-propyl-2H-oxecin-3-yl ester, (2E,4E)-	338.172939	1.8142	missing	nihnp	pluskal_nih_09P_C12_id
XLOJLWAYOTYURW-NZRBFCARSA-N	XLOJLWAYOTYURW	CC=CC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)c(O)c(OC)cc1O)C2	C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)c(O)c(OC)cc1O)C2	CHEBI:182261	CHEBI:182261;NCGC00380599-01;[(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate;NCGC00380599-01_C22H24O8_Benzoic acid, 3,6-dihydroxy-4-methoxy-2-methyl-, (6R,7R)-5,6,7,8-tetrahydro-7-hydroxy-7-methyl-8-oxo-3-[(1E)-1-propen-1-yl]-1H-2-benzopyran-6-yl ester	416.147118	0.9541699999999996	both	nihnp	pluskal_nih_09P_C12_id
BEHHXVQQPLISNN-UHFFFAOYSA-N	BEHHXVQQPLISNN	COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O	COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O	NCGC00380607-01_C25H39NO4_(7E)-12-Hydroxy-3-isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione	NCGC00380607-01_C25H39NO4_(7E)-12-Hydroxy-3-isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione	417.287909	3.811000000000003	positive	nihnp	pluskal_nih_09P_C12_id
BTGVTHAIJREEMO-UHFFFAOYSA-N	BTGVTHAIJREEMO	C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C	C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C	NCGC00380597-01	NCGC00380597-01;NCGC00380597-01_C28H38O10_Methyl 5-acetoxy-6,10-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,8-trioxohexadecahydro-2H-naphtho[1,2-h]isochromene-2-carboxylate	534.246497	1.5375	both	nihnp	pluskal_nih_09P_C12_id
WTVZRLMVNARECX-UHFFFAOYSA-N	WTVZRLMVNARECX	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	3-(1-Carboxyethyl)cyclo[D-Lac-L-Pro-L-Ile-N-methyl-L-Val-N-methyl-L-Ala-betaAla-]	3-(1-Carboxyethyl)cyclo[D-Lac-L-Pro-L-Ile-N-methyl-L-Val-N-methyl-L-Ala-betaAla-];DTXSID00950177;NCGC00380598-01;3-[3-(Butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-4,7,14,17-tetraoxo-6-(propan-2-yl)-3,4,5,6,7,8,9,12,13,14,16,17,19,20,21,21a-hexadecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl]-2-methylpropanoic acid;NCGC00380598-01_C30H49N5O9_3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic acid	623.353028	0.3807000000000076	both	nihnp	pluskal_nih_09P_C12_id
OWGDONWQBHBJKL-UHFFFAOYSA-N	OWGDONWQBHBJKL	Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1	Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1	NCGC00380297-01	NCGC00380297-01;NCGC00380297-01_C12H17NO4_1,3-Dioxolo[4,5-c]pyridin-4(5H)-one, 2-(1-hydroxy-3-methylbutyl)-6-methyl-	239.115758	1.1079799999999995	positive	nihnp	pluskal_nih_09P_E2_id
NTPXWIICYLOOPF-IKIMRQNJSA-N	NTPXWIICYLOOPF	CC(=CCO)C(=O)OC1CCC2=CC(=O)C(=C(C)C)CC2(C)C1C	CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/CO)[C@@H]2C	CHEBI:182844	CHEBI:182844;NCGC00380305-01;[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate;NCGC00380305-01_C20H28O4_(1R,2R,8aR)-7-Isopropylidene-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl (2E)-4-hydroxy-2-methyl-2-butenoate	332.198759	3.508600000000002	positive	nihnp	pluskal_nih_09P_E2_id
HZCZALMQVYCUGC-UHFFFAOYSA-N	HZCZALMQVYCUGC	CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3C12C)C(C)C	CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3C12C)C(C)C	NCGC00380319-01	NCGC00380319-01;NCGC00380319-01_C22H33NO5_6,6,9a-Trimethyl-3-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-9-yl N-acetylvalinate	391.235873	3.004500000000001	both	nihnp	pluskal_nih_09P_E2_id
NDJDZINMNBVVHS-UHFFFAOYSA-N	NDJDZINMNBVVHS	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1	NCGC00380312-01_C24H35NO4_	NCGC00380312-01_C24H35NO4_;CHEBI:182051;7-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione	401.256609	3.6886000000000014	positive	nihnp	pluskal_nih_09P_E2_id
OHWILISHWFHITP-TYVLSBBKSA-N	OHWILISHWFHITP	CC=C(C=C(C)C=CC=CC=C(C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC	C/C=C(/C=C(C)/C=C/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC	NG-391	NG-391;CHEBI:182252;NCGC00380314-01;methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate;NCGC00380314-01_C22H27NO7_3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hex-1-yl]-4,10-dimethyl-11-oxo-, methyl ester, (2Z,3E,5E,7E,9E)-	417.178752	1.0181999999999998	both	nihnp	pluskal_nih_09P_E2_id
MJNAZPNWAXZOTC-BXGYEGKZSA-N	MJNAZPNWAXZOTC	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C2OC2C(O)C(O)CC1	CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C	NCGC00380304-01	NCGC00380304-01;NCGC00380304-01_C24H35NO5_(1aS,2R,3R,6E,10S,10aR,11S,13aS,14aS)-2,3-Dihydroxy-11-isobutyl-6,9,10-trimethyl-3,4,5,7a,10,10a,11,12-octahydro-1aH-oxireno[9,10]cycloundeca[1,2-d]isoindole-13,14(2H,14aH)-dione	417.251523	2.1441	positive	nihnp	pluskal_nih_09P_E2_id
TYOGSRFPSVCJQL-HUKVCQRGSA-N	TYOGSRFPSVCJQL	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CC(O)C(O)CC1	CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C	NCGC00380311-01	NCGC00380311-01;NCGC00380311-01_C24H35NO5_2H-Oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione, 6,7,8,10a,13,13a,14,15-octahydro-5,6-dihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-, (3E)-	417.251523	2.6594000000000007	positive	nihnp	pluskal_nih_09P_E2_id
NNOMPFCNQCRAIO-RQAAHYCXSA-N	NNOMPFCNQCRAIO	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C(C(C)(C)O)C1(C)CCC(=O)O)O2	COc1c2C(=O)OCc2c(C)c2c1C[C@@H]1[C@@](C)(CCC(=O)O)C(C(C)(C)O)C(O)C[C@]1(C)O2	ACon0_000980	ACon0_000980;NCGC00380320-01;NCGC00380320-01_C25H34O8_1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, (5aS,9R,9aR)-	462.225368	1.86296	both	nihnp	pluskal_nih_09P_E2_id
QIYQVTNAEPQSBX-UHFFFAOYSA-N	QIYQVTNAEPQSBX	CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO	CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO	CHEBI:181359	CHEBI:181359;NCGC00380321-01;11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid;NCGC00380321-01_C15H22O4_11-(Hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.0~1,5~]undecane-9-carboxylic acid	266.151809	1.711	negative	nihnp	pluskal_nih_09P_E3_id
AZUJYVZGKJZCIK-UHFFFAOYSA-N	AZUJYVZGKJZCIK	COC1C=C(C)C(O)(CO)C2(C)CCCC(C)(C)C12	COC1C=C(C)C(O)(CO)C2(C)CCCC(C)(C)C12	NCGC00380325-01	NCGC00380325-01;NCGC00380325-01_C16H28O3_(1R,4S,4aS,8aS)-1-(Hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenol	268.203845	2.5173000000000005	missing	nihnp	pluskal_nih_09P_E3_id
MHVJRKBZMUDEEV-KGQMWYBFSA-N	MHVJRKBZMUDEEV	C=CC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1	C=CC1(C)C=C2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)C2CC1	CHEBI:181971	CHEBI:181971;NCGC00380333-01;(1S,4AR,10AR)-7-ETHENYL-1,4A,7-TRIMETHYL-3,4,4B,5,6,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID;NCGC00380333-01_C20H30O2_1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1S,4aR,10aR)-	302.22458	5.206200000000004	missing	nihnp	pluskal_nih_09P_E3_id
DYMYDSWEIIXYNX-UHFFFAOYSA-N	DYMYDSWEIIXYNX	COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1	COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1	MEGxm0_000118	MEGxm0_000118;ACon0_000896;ACon1_000690;NCGC00169454-01;NCGC00169454-03;BRD-A11834980-001-01-8;methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate;NCGC00169454-03_C20H18O7_2-Furancarboxylic acid, 2,5-dihydro-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxo-, methyl ester	370.105253	1.1323599999999998	negative	nihnp	pluskal_nih_09P_E3_id
VGYPZLGWVQQOST-LWTYEDPSSA-N	VGYPZLGWVQQOST	CC(=CCc1c(O)c(C=O)c(C)c(Cl)c1O)CCC=C(C)C1CC(=O)C(C)(C)O1	C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1	NCGC00380324-01	NCGC00380324-01;(5R)-5-[(2E,6E)-8-(3-Chloro-5-formyl-4-methyl-2,6-dihydroxyphenyl)-6-methyl-2,6-octadiene-2-yl]-2,2-dimethyltetrahydrofuran-3-one;NCGC00380324-01_C23H29ClO5_Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3-methyl-7-[(2S)-tetrahydro-5,5-dimethyl-4-oxo-2-furanyl]-2,6-octadien-1-yl]-	420.170352	4.1350700000000025	negative	nihnp	pluskal_nih_09P_E3_id
QZGOQORSUIQVIR-FFZVSTMVSA-N	QZGOQORSUIQVIR	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(=O)O)C(=O)O)Cc3c1O2	C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc3c1O2	MEGxm0_000019	MEGxm0_000019;ACon0_000204;ACon1_001441;NCGC00180503-01;NCGC00180503-03;BRD-A75471153-001-01-3;(2S)-2-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid;NCGC00180503-03_C28H37NO8_Pentanedioic acid, 2-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)-	515.251917	2.4840500000000008	both	nihnp	pluskal_nih_09P_E3_id
QOSHGFOSXAHAJH-RDHHEUPCSA-N	QOSHGFOSXAHAJH	CC(=O)OC1CCC2(C)C(CCC(C)C23Cc2c(O)cc4C(=O)N(C(CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C	CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C	NCGC00347572-02	NCGC00347572-02;NCGC00347572-02_C30H39NO9_Pentanedioic acid, 2-[(2R,2'R,6'S,8a'S)-6'-(acetyloxy)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4-hydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)-	557.262482	3.054850000000002	both	nihnp	pluskal_nih_09P_E3_id
MIQMVCTWXSPFSC-TUVVYHBMSA-N	MIQMVCTWXSPFSC	CC(=O)OC1C(OC2OC=CC3C(OC4OC(C)C(O)C(OC(C)=O)C4OC(=O)C=Cc4ccc(O)cc4)C4OC4(CO)C23)OC(CO)C(O)C1O	CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1	MEGxp0_000606	MEGxp0_000606;NCGC00380334-01;NCGC00380334-01_C34H42O18_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[3-O-acetyl-6-deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, 2-acetate	738.237115	-2.1441199999999903	both	nihnp	pluskal_nih_09P_E3_id
MKPZLFSGCUYQEY-IAROGAJJSA-N	MKPZLFSGCUYQEY	CC1CC(O)C=CC(O)C=CC(=O)O1	CC1CC(O)/C=C/C(O)/C=C\C(=O)O1	BS-1250	BS-1250;NCGC00380340-01;(5E,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one;NCGC00380340-01_C10H14O4_2H-Oxecin-2-one, 5,8,9,10-tetrahydro-5,8-dihydroxy-10-methyl-, (3Z,6E)-	198.089209	0.156	missing	nihnp	pluskal_nih_09P_E4_id
TYVDSDRHCMXTGB-MRKBZMLLSA-N	TYVDSDRHCMXTGB	CC(=CC(=O)CC12C(=O)OC3(C)CCC1CC32)C(N)=O	C/C(=C\C(=O)C[C@]12C(=O)O[C@]3(C)CC[C@H]1C[C@H]23)C(N)=O	Pinthunamide	Pinthunamide;NCGC00380339-01_C15H19NO4_2-Pentenamide, 2-methyl-5-[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0~3,9~]non-9-yl]-4-oxo-, (2E)-	277.131408	1.109	positive	nihnp	pluskal_nih_09P_E4_id
FWDDYLWFBHUEKH-QXGHTHNXSA-N	FWDDYLWFBHUEKH	CC1=CC23C(COC(=O)C2(O)CO)C(C(=O)O)=CC3C1C	CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C	Pentalenolactone O	Pentalenolactone O;(1R,4aR,6aR,7S)-1-hydroxy-1-(hydroxymethyl)-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid;CHEBI:182050;NCGC00380353-01;NCGC00380353-01_C15H18O6_Pentaleno[1,6a-c]pyran-9-carboxylic acid, 1,3,4,7,7a,9a-hexahydro-4-hydroxy-4-(hydroxymethyl)-6,7-dimethyl-3-oxo-, (4R,7S,7aR,9aR)-	294.110338	0.1060000000000001	negative	nihnp	pluskal_nih_09P_E4_id
DORFFLQTHPKFDY-OVOGFQNCSA-N	DORFFLQTHPKFDY	CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCc1cocc1	C[C@@H]1CC[C@]2(C)C(C[C@@H](O)[C@H](O)[C@]23CO3)[C@@]1(C)CCc1cocc1	CHEBI:182904	CHEBI:182904;NCGC00380338-01;(2R,3S,4R,4aR,7R,8S)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol;(2R,3S,4R,4aR,7R,8S)-8-[2-(uran-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol;NCGC00380338-01_C20H30O4_Spiro[naphthalene-1(2H),2'-oxirane]-2,3-diol, 5-[2-(3-furanyl)ethyl]octahydro-5,6,8a-trimethyl-, (1R,2S,3R,5S,6R,8aR)-	334.214409	3.1106900000000017	missing	nihnp	pluskal_nih_09P_E4_id
WYZWZEOGROVVHK-RPJJWQTDSA-N	WYZWZEOGROVVHK	CC1CC2OC2C=CC=CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl	C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl	MLS000876834	MLS000876834;CHEMBL453974;MEGxm0_000410;SCHEMBL5449785;ACon0_000181;ACon1_001936;NCGC00380336-01;SMR000440575;(4R,6S,8S,9Z,11E)-16-CHLORO-17,19-DIHYDROXY-4-METHYL-3,7-DIOXATRICYCLO[13.4.0.0?,?]NONADECA-1(15),9,11,16,18-PENTAENE-2,13-DIONE;NCGC00380336-01_C18H17ClO6_(1aS,2Z,4E,14R,15aS)-8-Chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione	364.071366	1.65736	negative	nihnp	pluskal_nih_09P_E4_id
GVERAYRFYVBXKO-UHFFFAOYSA-N	GVERAYRFYVBXKO	C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(CO)CCCC34C)OC2C1O	C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(CO)CCCC34C)OC2C1O	NCGC00347632-02	NCGC00347632-02;6-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-3-methylidene-7-oxabicyclo[4.1.0]heptane-2,4,5-triol;NCGC00347632-02_C22H34O5_7-Oxabicyclo[4.1.0]heptane-2,3,5-triol, 4-methylene-1-[[1,4,4a,5,6,7,8,8a-octahydro-5-(hydroxymethyl)-2,5,8a-trimethyl-1-naphthalenyl]methyl]-	378.240624	1.9378	negative	nihnp	pluskal_nih_09P_E4_id
RLYPFWBODVDUHT-UHFFFAOYSA-N	RLYPFWBODVDUHT	COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O	COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O	8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol	8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol;CHEBI:181503;NCGC00347503-03;NCGC00347503-03_C22H38O8_Spiro[naphthalene-1(2H),2'-oxirane]-2,3-diol, octahydro-5,6,8a-trimethyl-5-[2-(tetrahydro-3,4-dihydroxy-2,5-dimethoxy-3-furanyl)ethyl]-	430.256668	0.7869999999999999	negative	nihnp	pluskal_nih_09P_E4_id
IRSUXHBCTWMHAK-UHFFFAOYSA-N	IRSUXHBCTWMHAK	CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1	CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1	NCGC00380349-01	NCGC00380349-01;NCGC00380349-01_C25H30O13_Cyclopenta[c]pyran-4-carboxylic acid, 6-(acetyloxy)-5-(benzoyloxy)-1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-	538.168641	-0.8876099999999967	both	nihnp	pluskal_nih_09P_E4_id
NZKLGQRMNDHSPV-UHFFFAOYSA-N	NZKLGQRMNDHSPV	CC(=O)OCCC(C)CCC1C(C)(O)CCC2C(C)(C)CCCC21C	CC(=O)OCCC(C)CCC1C(C)(O)CCC2C(C)(C)CCCC21C	NCGC00380376-01	NCGC00380376-01;NCGC00380376-01_C22H40O3_1-Naphthalenepentanol, decahydro-2-hydroxy-gamma,2,5,5,8a-pentamethyl-, alpha-acetate	352.297745	5.349500000000006	missing	nihnp	pluskal_nih_09P_E5_id
XJKIBJFVLHQLKC-UHFFFAOYSA-N	XJKIBJFVLHQLKC	COc1c2CC(C(C)(C)O)Oc2c(C(=O)O)c(CCc2ccccc2)c1	COc1c2CC(C(C)(C)O)Oc2c(C(=O)O)c(CCc2ccccc2)c1	NCGC00380367-01	NCGC00380367-01;NCGC00380367-01_C21H24O5_7-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-6-(2-phenylethyl)-	356.162374	2.10934	both	nihnp	pluskal_nih_09P_E5_id
VNQRSFQBEKLVHZ-AATRIKPKSA-N	VNQRSFQBEKLVHZ	CC=CC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(O)cc(OC)cc1C)C2	C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(O)cc(OC)cc1C)C2	CHEBI:181064	CHEBI:181064;NCGC00380358-01;[7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate;NCGC00380358-01_C22H24O7_Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 5,6,7,8-tetrahydro-7-hydroxy-7-methyl-8-oxo-3-[(1E)-1-propen-1-yl]-1H-2-benzopyran-6-yl ester	400.152203	1.71098	both	nihnp	pluskal_nih_09P_E5_id
YOBMRYYTHXIXSD-SMTILKTDSA-N	YOBMRYYTHXIXSD	CC(=O)c1cc(O)c(OC2OCC(O)C(O)C2OC2(CO)OC(CO)C(O)C2O)cc1	CC(=O)c1cc(O)c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	NCGC00380366-01	NCGC00380366-01;NCGC00380366-01_C19H26O12_4-Acetyl-2-hydroxyphenyl 2-O-beta-D-fructofuranosyl-beta-D-xylopyranoside	446.142426	-3.7411299999999983	both	nihnp	pluskal_nih_09P_E5_id
ZKFPZHCUDJBDJO-UHFFFAOYSA-N	ZKFPZHCUDJBDJO	C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O	C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O	NCGC00347648-02	NCGC00347648-02;NCGC00347648-02_C25H28O8_12H-6,13-Epoxy-8,12a-methano-2H,7H-furo[3',4':6,7]oxireno[3,4]heptaleno[3,2-c]pyran-4,9,12(6H,8H)-trione, 6a,9a,10,12b,13,13a-hexahydro-9a-hydroxy-2,2,6,8,10,12b-hexamethyl-15-methylene-	456.178418	1.3910999999999998	positive	nihnp	pluskal_nih_09P_E5_id
BPSJMBKZSUTYNF-GXCUHXBUSA-N	BPSJMBKZSUTYNF	COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc(OC)c1O	COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	CHEBI:182688	CHEBI:182688;NCGC00380365-01;(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol;NCGC00380365-01_C19H28O13_4-Hydroxy-3,5-dimethoxyphenyl 6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	464.152991	-4.796639999999991	both	nihnp	pluskal_nih_09P_E5_id
TZPGGHIYBMWPBI-UHFFFAOYSA-N	TZPGGHIYBMWPBI	C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O	C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O	CHEBI:182728	CHEBI:182728;NCGC00380379-01;NCGC00380379-01_C29H42O11_;3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid;3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-uran-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid	566.272712	1.870799999999999	positive	nihnp	pluskal_nih_09P_E5_id
GFFOBQNFESRPJR-JKHMXVTDSA-N	GFFOBQNFESRPJR	OCC1OC(OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)C(OC2OCC(O)(CO)C2O)C(O)C1O	OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O	(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol	(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;CHEBI:182864;NCGC00347400-02;NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	594.267627	-0.940839999999998	both	nihnp	pluskal_nih_09P_E5_id
FXOBIDROVMXPBW-UHFFFAOYSA-N	FXOBIDROVMXPBW	CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O	CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O	ACon1_002163	ACon1_002163;CHEBI:93810;LSM-4337;NCGC00179768-01;NCGC00179768-02;BRD-A13461302-001-01-9;Q27165531;5,11,17,19-Tetrahydroxy-15-methyl-2-oxapentacyclo[9.8.0.01,3.04,9.012,17]nonadeca-4(9),5,7-triene-10,13-dione;NCGC00179768-02_C19H20O7_2H-Benz[1,2]anthra[10,4a-b]oxirene-7,8(3H,12bH)-dione, 3a,4,5,6,7a,7b-hexahydro-2,3a,7b,12-tetrahydroxy-5-methyl-	360.120903	-0.3312299999999999	negative	nihnp	pluskal_nih_09P_E6_id
BHSDLJXQKBYFNH-UHFFFAOYSA-N	BHSDLJXQKBYFNH	CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)C=C1C(=O)OCC12O	CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)C=C1C(=O)OCC12O	CHEBI:182544	CHEBI:182544;NCGC00380390-01;[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate;[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl] benzoate;NCGC00380390-01_C22H26O6_Naphtho[1,2-c]furan-3(1H)-one, 5-(benzoyloxy)-5,5a,6,7,8,9,9a,9b-octahydro-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-	386.172939	2.1901900000000007	missing	nihnp	pluskal_nih_09P_E6_id
WWELYLJKFRXUQW-IEQWFMFHSA-N	WWELYLJKFRXUQW	CC1(C)CCCC2(C)C1C(OC(=O)C=CC=CC(=O)O)C=C1COC(=O)C12O	CC1(C)CCC[C@@]2(C)C1[C@H](OC(=O)/C=C/C=C/C(=O)O)C=C1COC(=O)[C@@]12O	1175543-05-1	1175543-05-1;NCGC00380384-01_C21H26O7_(2E,4E)-6-{[(5R,9aS,9bS)-9b-Hydroxy-6,6,9a-trimethyl-1-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-5-yl]oxy}-6-oxo-2,4-hexadienoic acid;(2E,4E)-6-[[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl]oxy]-6-oxohexa-2,4-dienoic acid;NCGC00380384-01	390.167853	2.1557	negative	nihnp	pluskal_nih_09P_E6_id
FPWYMVMNRFRHQC-BVWWHRDXSA-N	FPWYMVMNRFRHQC	CC(O)C=CC1C(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)CC1(C)C	CC(O)/C=C/C1C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C	CHEBI:181586	CHEBI:181586;NCGC00380380-01;(2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00380380-01_C19H34O8_6-Hydroxy-3-[(1E)-3-hydroxy-1-buten-1-yl]-2,4,4-trimethylcyclohexyl beta-D-glucopyranoside	390.225368	-0.8483999999999996	negative	nihnp	pluskal_nih_09P_E6_id
PRXFPPAVWQDTHT-UHFFFAOYSA-N	PRXFPPAVWQDTHT	COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12	COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12	1379770-00-9	1379770-00-9;NCGC00380382-01_C23H30O7_1-Phenanthrenecarboxylic acid, 10-(acetyloxy)-1,2,3,4,4a,9,10,10a-octahydro-5,9-dihydroxy-1,4a-dimethyl-7-(1-methylethyl)-4-oxo-, methyl ester;methyl 10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate;DTXSID401100922;NCGC00380382-01;1-Phenanthrenecarboxylic acid, 10-(acetyloxy)-1,2,3,4,4a,9,10,10a-octahydro-5,9-dihydroxy-1,4a-dimethyl-7-(1-methylethyl)-4-oxo-, methyl ester	418.199153	2.28386	positive	nihnp	pluskal_nih_09P_E6_id
ZVTVYIVILDSYIK-UHFFFAOYSA-N	ZVTVYIVILDSYIK	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C3(O)C(C)(C)OC(=O)CCC13C)O2	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C3(O)C(C)(C)OC(=O)CCC13C)O2	ACon1_000781	ACon1_000781;NCGC00169365-01;NCGC00169365-03;BRD-A63422794-001-01-5;NCGC00169365-03_C25H32O8_5H-Furo[3,4-i]oxepino[4,3-a]xanthene-3,12-dione, 1,2,5a,6,7,7a,10,14,14a,14b-decahydro-5a,6-dihydroxy-13-methoxy-5,5,7a,9,14b-pentamethyl-	460.209718	1.4577599999999995	missing	nihnp	pluskal_nih_09P_E6_id
ISMUGWMKUVABAZ-XRNKWZDJSA-N	ISMUGWMKUVABAZ	O=C(O)Cc1cn(C2OCC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c2ccccc12	O=C(O)Cc1cn(C2OCC(O)C(O)C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	NCGC00380387-01	NCGC00380387-01;NCGC00380387-01_C21H27NO11_	469.158411	-2.779029999999997	both	nihnp	pluskal_nih_09P_E6_id
YOTVUKXKJYRTAR-NAJYVHOLSA-N	YOTVUKXKJYRTAR	O=C(CC1C(=O)Nc2ccccc21)OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O	O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	NCGC00380381-01	NCGC00380381-01;NCGC00380381-01_C24H27NO9_	473.168581	-0.5243399999999991	both	nihnp	pluskal_nih_09P_E6_id
CHWPMFMUQATVNK-ARYYTZDLSA-N	CHWPMFMUQATVNK	C=C(C)C12OC1C1(C)C(=CC2O)CCC(O)C1C	C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)CC[C@@H](O)[C@@H]1C	ACon1_002365	ACon1_002365;NCGC00169914-01;NCGC00169914-02;BRD-K10697853-001-01-2;NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol	250.156895	1.7980999999999998	missing	nihnp	pluskal_nih_09P_E7_id
MRLXXQBBRNRWDA-LIEMUPCESA-N	MRLXXQBBRNRWDA	CC1C(=O)OCC2C(C(=O)O)=CC3CC(C)(C)CC312	C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312	pentalenolactone D	pentalenolactone D;(4S,4aR,7aS,9aR)-4,6,6-trimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylic acid;CHEBI:70805;NCGC00380393-01;C20399;Q27139108;(1S,4aR,6aS,9aR)-1,8,8-trimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylic acid;NCGC00380393-01_C15H20O4_Pentaleno[1,6a-c]pyran-9-carboxylic acid, 1,3,4,5,6,7,7a,9a-octahydro-4,6,6-trimethyl-3-oxo-, (4S,4aR,7aS,9aR)-	264.136159	2.2427	negative	nihnp	pluskal_nih_09P_E7_id
WKZMDQXEUJZALS-OANMRLRGSA-N	WKZMDQXEUJZALS	C=C(CO)C12OC1C1(C)C(=CC2=O)CCC(O)C1C	C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C	Phomenone	Phomenone;55785-58-5;CHEBI:8115;(1aR,6R,7R,7aR,7bR)-6-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one;(+)-Phomenone;MEGxm0_000426;CHEMBL1172874;DTXSID00971165;MFCD08274591;AKOS030213213;NCGC00380396-01;C09708;Q27107803;(1aR,6R,7R,7aR,7bR)-6-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-1aH,2H,4H,5H,6H,7H,7aH,7bH-naphtho[1,2-b]oxiren-2-one;6-Hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-4,5,6,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-2(1aH)-one;Naphth(1,2-b)oxiren-2(1aH)-one, 4,5,6,7,7a,7b-hexahydro-6-hydroxy-1a-(1-(hydroxymethyl)ethenyl)-7,7a-dimethyl-, (1aR-(1aalpha,6beta,7alpha,7aalpha,7balpha))-;NCGC00380396-01_C15H20O4_Naphth[1,2-b]oxiren-2(1aH)-one, 4,5,6,7,7a,7b-hexahydro-6-hydroxy-1a-[1-(hydroxymethyl)ethenyl]-7,7a-dimethyl-, (1aR,6R,7R,7aR,7bR)-	264.136159	0.9787	negative	nihnp	pluskal_nih_09P_E7_id
CSYVMZMEBKUDRQ-BNWDXEGFSA-N	CSYVMZMEBKUDRQ	CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1	CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@]3(CO)[C@]1(C)[C@]21CO1	HNK31T59RQ	HNK31T59RQ;Toxin NT-2;15-Deacetylneosolaniol;76348-84-0;UNII-HNK31T59RQ;CHEMBL424517;4-ACETOXY T-2 TETRAOL;4beta-Acetoxy-12,13-epoxytrichothec-9-ene-3alpha,8alpha,15 triol;NCGC00380400-01;Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4-acetate, (3alpha,4beta,8alpha)-;NCGC00380400-01_C17H24O7_Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4-acetate, (3alpha,4beta,8alpha)-;TRICHOTHEC-9-ENE-3,4,8,15-TETROL, 12,13-EPOXY-, 4-ACETATE, (3.ALPHA.,4.BETA.,8.ALPHA.)-	340.152203	-0.4751000000000005	negative	nihnp	pluskal_nih_09P_E7_id
IQSAULADRNRYOT-UHFFFAOYSA-N	IQSAULADRNRYOT	CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12	CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12	CHEMBL4967265	CHEMBL4967265;NCGC00380403-01;NCGC00380403-01_C19H23N3O4_2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-6,10b,11,11a-tetrahydro-10b-hydroxy-3-(2-methylpropyl)-	357.168856	0.27688	both	nihnp	pluskal_nih_09P_E7_id
BECNNJLLIXQSGY-UHFFFAOYSA-N	BECNNJLLIXQSGY	COC1CCCCC(C)=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1	COC1CCCCC(C)=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1	NCGC00380397-01_C25H39NO3_(7E)-3-Isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione	NCGC00380397-01_C25H39NO3_(7E)-3-Isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione	401.292994	4.840200000000004	positive	nihnp	pluskal_nih_09P_E7_id
LQLBJBHPDHBGLH-UHFFFAOYSA-N	LQLBJBHPDHBGLH	COC(=O)CCC1(C)C(C(C)(C)O)C(O)CC2(C)Oc3c(CC21)c(OC)c1C(=O)OCc1c3C	COC(=O)CCC1(C)C(C(C)(C)O)C(O)CC2(C)Oc3c(CC21)c(OC)c1C(=O)OCc1c3C	Austalide H	Austalide H;96817-10-6;GUG8QN57G3;methyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate;1H-Furo(3,4-b)xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, methyl ester, (5aS,7R,8S,9R,9aR)-;1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, methyl ester, (5aS,7R,8S,9R,9aR)-;UNII-GUG8QN57G3;CHEBI:182248;DTXSID901098895;NCGC00380402-01;NCGC00380402-01_C26H36O8_;1H-FURO(3,4-B)XANTHENE-9-PROPANOIC ACID, 3,5A,6,7,8,9,9A,10-OCTAHYDRO-7-HYDROXY-8-(1-HYDROXY-1-METHYLETHYL)-11-METHOXY-4,5A,9-TRIMETHYL-1-OXO-, METHYL ESTER, (5AS-(5A.ALPHA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.))-;1H-Furo(3,4-b)xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, methyl ester, (5as-(5aalpha,7beta,8beta,9alpha,9aalpha))-;methyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzouro[5,6-b]chromen-9-yl]propanoate	476.241018	1.95136	positive	nihnp	pluskal_nih_09P_E7_id
FVWRHZWMISXFKU-UHFFFAOYSA-N	FVWRHZWMISXFKU	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(=O)N(C(CCCN=C(N)N)C(=O)O)Cc3c1O2	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(=O)N(C(CCCN=C(N)N)C(=O)O)Cc3c1O2	NCGC00380395-01	NCGC00380395-01;NCGC00380395-01_C29H42N4O6_5-Carbamimidamido-2-(4,6'-dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl)pentanoic acid	542.310435	1.6728500000000022	positive	nihnp	pluskal_nih_09P_E7_id
RSFFUWNYMOEBFP-VYUPKBRNSA-N	RSFFUWNYMOEBFP	CC1=CC2OC3CC(O)C(C)(C34CO4)C2(C)C(O)C1=O	CC1=CC2OC3CC(O)[C@](C)([C@@]2(C)C(O)C1=O)[C@]31CO1	CHEBI:181984	CHEBI:181984;NCGC00380410-01;NCGC00380410-01_C15H20O5_(11xi)-4,7-Dihydroxy-12,13-epoxytrichothec-9-en-8-one;(1S,2S,12S)-3,11-dihydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one	280.131074	0.1898999999999998	missing	nihnp	pluskal_nih_09P_E8_id
GXBAKQFLYWSOJH-YTXTXJHMSA-N	GXBAKQFLYWSOJH	CC=CC(=O)OC1C=CC(O)C(OC(C)=O)CCC(=O)OC1C	C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C	NCGC00380409-01	NCGC00380409-01;NCGC00380409-01_C16H22O7_(4E)-7-Acetoxy-6-hydroxy-2-methyl-10-oxo-3,6,7,8,9,10-hexahydro-2H-oxecin-3-yl (2E)-2-butenoate	326.136553	1.0485999999999998	positive	nihnp	pluskal_nih_09P_E8_id
UTKZLHKWTSXNQI-UHFFFAOYSA-N	UTKZLHKWTSXNQI	COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1	COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1	SCHEMBL16352042	SCHEMBL16352042;CHEBI:181690;NCGC00347538-02;15,16-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,17-triol;NCGC00347538-02_C21H26O5_15,16-Dimethoxytricyclo[12.3.1.1~2,6~]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol	358.178024	1.46282	negative	nihnp	pluskal_nih_09P_E8_id
BOZILQFLQYBIIY-PJXHJHJJSA-N	BOZILQFLQYBIIY	CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21	CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21	(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid	(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;MEGxm0_000174;ACon0_000636;ACon1_001150;CHEBI:182259;NCGC00169628-01;NCGC00169628-03;NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,8S,8aR)-	408.251189	3.4696000000000016	both	nihnp	pluskal_nih_09P_E8_id
XQMZRINLFAOTEN-UHFFFAOYSA-N	XQMZRINLFAOTEN	CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(cc(O)cc2O)CC(=O)O1	CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(cc(O)cc2O)CC(=O)O1	NCGC00380419-01	NCGC00380419-01;NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid	412.119189	0.8417599999999998	both	nihnp	pluskal_nih_09P_E8_id
KBJKWXDTUOJWAI-UHFFFAOYSA-N	KBJKWXDTUOJWAI	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CC(O)C(=O)C(O)CC1	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CC(O)C(=O)C(O)CC1	NCGC00380405-01_C24H35NO5_1H-Cycloundec[d]isoindole-1,12,15-trione, 2,3,3a,4,6a,9,10,11,13,14-decahydro-11,13-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (7E)-	NCGC00380405-01_C24H35NO5_1H-Cycloundec[d]isoindole-1,12,15-trione, 2,3,3a,4,6a,9,10,11,13,14-decahydro-11,13-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (7E)-	417.251523	2.3359000000000005	missing	nihnp	pluskal_nih_09P_E8_id
IXIMDUAPYHOVHL-QQQCTMDWSA-N	IXIMDUAPYHOVHL	CC1(CO)CC(O)C2(C(=O)O)CCC34CC3(C=CC3C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC34C)C2C1	CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1	CHEBI:181879	CHEBI:181879;NCGC00380418-01;(2R,7R,8R,9R,10S,20S)-7,8,9,19-tetrahydroxy-6,17-bis(hydroxymethyl)-2,6,10,17-tetramethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid;NCGC00380418-01_C30H46O8_(1alpha,2alpha,3beta,5xi,9xi,13xi,14xi,18xi)-1,2,3,22,23,29-Hexahydroxy-13,27-cycloolean-11-en-28-oic acid	534.319268	1.700699999999999	both	nihnp	pluskal_nih_09P_E8_id
GOLVEYNUJMICCU-UHFFFAOYSA-N	GOLVEYNUJMICCU	COc1c(OC)cc(C2Oc3c(cc(CCCO)cc3OC)C2COC2OC(CO)C(O)C(O)C2O)cc1	COc1c(OC)cc(C2Oc3c(cc(CCCO)cc3OC)C2COC2OC(CO)C(O)C(O)C2O)cc1	MEGxp0_000592	MEGxp0_000592;ACon1_001081;NSC729871;NSC-729871;3,4'-O-dimethylcedrusin 9-O-glucoside;NCGC00169695-01;NCGC00169695-02;BRD-A57990702-001-01-0;NCGC00169695-02_C27H36O11_[2-(3,4-Dimethoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl hexopyranoside	536.225762	-1.3426699999999965	both	nihnp	pluskal_nih_09P_E8_id
NBVNAFAEYGKTPJ-UHFFFAOYSA-N	NBVNAFAEYGKTPJ	NC(=O)C1=CC2C3C=CC2C(OC3=O)O1	NC(=O)C1=CC2C3C=CC2C(OC3=O)O1	3-oxo-2,11-dioxatricyclo[5.4.0.04,8]undeca-5,9-diene-10-carboxamide	3-oxo-2,11-dioxatricyclo[5.4.0.04,8]undeca-5,9-diene-10-carboxamide;NCGC00380424-01_C10H9NO4_1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-8-oxo-;CHEBI:182369;NCGC00380424-01;431945-10-7	207.053158	-0.3129000000000002	missing	nihnp	pluskal_nih_09P_E9_id
RQCNJFMDDXEKEP-UHFFFAOYSA-N	RQCNJFMDDXEKEP	CC12CC34C=CC(=O)C(C)(CCC(=O)O)C3C(CC1C4)O2	CC12CC34C=CC(=O)C(C)(CCC(=O)O)C3C(CC1C4)O2	SCHEMBL15478486	SCHEMBL15478486;NCGC00380429-01;NCGC00380429-01_C17H22O4_3-(5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1~7,10~.0~1,6~]tridec-2-en-5-yl)propanoic acid	290.151809	2.5702000000000007	missing	nihnp	pluskal_nih_09P_E9_id
HJKQFAIAZHHRKW-GLTRZDKYSA-N	HJKQFAIAZHHRKW	COC(=O)C1(C)CCCC2(C)C(=O)CCC3C(=O)C=C(CCC21)C3O	COC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CC[C@H]3C(=O)C=C(CC[C@@H]21)C3O	CHEBI:181055	CHEBI:181055;NCGC00380426-01;methyl (4S,5R,9R,13R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate;NCGC00380426-01_C20H28O5_7,10-Methano-1H-benzocycloundecene-4-carboxylic acid, 2,3,4,4a,5,6,9,10,11,12,13,13a-dodecahydro-14-hydroxy-4,13a-dimethyl-9,13-dioxo-, methyl ester, (4R,4aS,10R,13aR)-	348.193674	2.6014000000000013	missing	nihnp	pluskal_nih_09P_E9_id
GGQQQXLRDPSYCR-XVNBXDOJSA-N	GGQQQXLRDPSYCR	CC1CCCC(O)CCCC=Cc2c(C(=O)O1)c(O)cc(OS(=O)(=O)O)c2	CC1CCCC(O)CCC/C=C/c2c(C(=O)O1)c(O)cc(OS(=O)(=O)O)c2	NCGC00380433-01	NCGC00380433-01;NCGC00380433-01_C18H24O8S_	400.119189	1.81316	negative	nihnp	pluskal_nih_09P_E9_id
PCZOHLXUXFIOCF-BXMDZJJMSA-N	PCZOHLXUXFIOCF	CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	lovastatin	"lovastatin;75330-75-5;mevinolin;Mevacor;Altoprev;Mevlor;Sivlor;MK-803;Monacolin K;Lovalord;Nergadan;Artein;6alpha-Methylcompactin;Lovalip;Lovastatine [French];Lovastatinum [Latin];Lovastatina [Spanish];6-alpha-Methylcompactin;Mevinacor;Altocor;Hipovastin;Lovasterol;Cholestra;Closterol;Colevix;Hipolip;Lestatin;Lipivas;Lipofren;Lovastin;Lozutin;Paschol;Rodatin;Rovacor;Tecnolip;Teroltrat;Belvas;Lipdip;Taucor;Lovastatin [USAN];MLS000069585;6.alpha.-Methylcompactin;MSD 803;Lovastatin (MK-803);9LHU78OQFD;[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;NSC-758662;L-154803;MK 803;2beta,6alpha-Dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone;SMR000058779;(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate;butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, (2S)-;Lovastatine;DTXSID5020784;CHEBI:40303;C10AA02;Lovastatin (Mevacor);(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate;(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate;HSDB 6534;NCGC00023509-03;Lovastatina;Lovastatinum;DTXCID50784;Liposcler;6 alpha-Methylcompactin;Rextat;Monakolin K;(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (S)-2-methylbutanoate;(S)-(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate;Mevacor (TN);CHEMBL503;Lovastatin & Primycin;Lovastatin (USP/INN);SR-05000001880;(1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-2-Methylbutanoic acid 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester;(S)-2-Methylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one;1,2,6,7,8,8a-Hexahydro-beta,delta-dihydroxy-2,6-dimethyl-8-(2-methyl-1-oxobutyoxy)-1-naphthaleneheptanoic acid delta-lactone;UNII-9LHU78OQFD;BRN 3631989;Mevinolin from Aspergillus sp.;CCRIS 8092;1cqp;Lovastatin,(S);ML-530B;Lovastatin [USAN:USP:INN:BAN];(+)-mevinolin;(2S)-2-METHYLBUTANOIC ACID (1S,3R,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-3,7-DIMETHYL-8-(2-((2R,4R)-TETRAHYDRO-4-HYDROXY-6-OXO-2H-PYRAN-2-YL)ETHYL)-1-NAPHTHALENYL ESTER;(2S)-2-Methylbutanoic acid (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester;(S)-((1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)-;Lovastatin- Bio-X;Prestwick_819;CAS-75330-75-5;MFCD00072164;Mevinolin (lovastatin);Lovastatin (Mevinolin);LOVASTATIN [MI];LOVASTATIN [INN];Opera_ID_1578;Prestwick0_000516;Prestwick1_000516;Prestwick2_000516;Prestwick3_000516;Spectrum3_001873;Spectrum5_001294;LOVASTATIN [HSDB];LOVASTATIN [VANDF];EC 616-212-7;LOVASTATIN [MART.];SCHEMBL3136;LOVASTATIN [USP-RS];LOVASTATIN [WHO-DD];US9115116, lovastatin;BIDD:PXR0113;BSPBio_000471;BSPBio_001265;BSPBio_003346;Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-;cid_53232;MLS001055358;MLS006011867;US9353061, Lovastatina;BIDD:GT0749;DivK1c_001032;SPECTRUM1503977;SPBio_002392;BPBio1_000519;GTPL2739;MEGxm0_000398;LOVASTATIN [ORANGE BOOK];SCHEMBL14227102;ACon0_000534;ACon1_000390;BDBM34168;HMS503O05;KBio1_001032;KBio3_002848;LOVASTATIN [EP MONOGRAPH];Simvastatin impurity, lovastatin-;Lovastatin for peak identification;NINDS_001032;HMS1569H13;HMS1792O07;HMS1923O13;HMS1990O07;HMS2089M06;HMS2093O03;HMS2096H13;HMS2236F07;HMS3039N16;HMS3259F10;HMS3268C03;HMS3403O07;HMS3412H19;HMS3676H19;HMS3713H13;HMS3884B03;LOVASTATIN [USP MONOGRAPH];Pharmakon1600-01503977;ADVICOR COMPONENT LOVASTATIN;(S)-2-Methylbutyric acid, 8-ester with (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one;ACT02620;ALBB-027272;HY-N0504;""MK-803; LOVALIP; MEVACOR"";Tox21_110888;Tox21_201475;Tox21_300268;BBL024473;CCG-39627;NSC633781;NSC758662;NSC779704;s2061;STK801953;AKOS005267139;LOVASTATIN COMPONENT OF ADVICOR;Tox21_110888_1;CS-1990;DB00227;KS-1082;Mevinolin from Aspergillus sp., powder;NC00713;NSC 758662;NSC-633781;NSC-779704;IDI1_001032;NCGC00023509-04;NCGC00023509-05;NCGC00023509-06;NCGC00023509-07;NCGC00023509-08;NCGC00023509-09;NCGC00023509-10;NCGC00023509-11;NCGC00023509-13;NCGC00023509-14;NCGC00023509-16;NCGC00254157-01;NCGC00259026-01;74133-25-8;AC-13961;BL164644;Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)-;G226;SMR000673570;SBI-0051881.P002;L0214;SIMVASTATIN IMPURITY E [EP IMPURITY];EN300-52515;C07074;D00359;AB00052400-17;AB00052400_18;AB00052400_19;Mevinolin from Aspergillus sp., >=98% (HPLC);A838030;A838383;Q417740;SR-01000000123;SR-01000000123-3;SR-05000001880-1;SR-05000001880-2;BRD-K09416995-001-06-8;BRD-K09416995-001-21-7;""Mevacor;Monacolin K;mevinolin;6-alpha-Methylcompactin"";SIMVASTATIN IMPURITY, LOVASTATIN- [USP IMPURITY];Z754931258;(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-8-(2-((4R,6R)-4-hydroxy-2-oxo-2H-pyran-6-yl)ethyl)-3,7-dimethylnaphtyl(S)-2-methylbutyrat;(2S)-(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl-2-methyl butanoate;(2S)-2-methylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester;(S)-((1S,3R,7S,8S,8AR)-8-(2-((2R,4R)-4-HYDROXY-6-OXO-TETRAHYDRO-2H-PYRAN-2-YL)ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL) 2-METHYLBUTANOATE;(S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-((3R,5R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl ester;[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-Hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate;8-[2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthale;Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-- oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-;BUTANOIC ACID, 2-METHYL-, 1,2,3,7,8,8A-HEXAHYDRO-3,7-DIMETHYL-8-(2-(TETRAHYDRO-4-HYDROXY-6-OXO-2H-PYRAN-2-YL)ETHYL)-1-NAPHTHALENYL ESTER, (1S-(1.ALPHA.(R*),3.ALPHA.,7.BETA.,8.BETA.(2S*,4S*),8.ALPHA..BETA.))-;NCGC00023509-16_C24H36O5_(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl (2S)-2-methylbutanoate"	404.256274	4.195500000000004	both	nihnp	pluskal_nih_09P_E9_id
IDMNDTVGFAYTCQ-UHFFFAOYSA-N	IDMNDTVGFAYTCQ	C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12	C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12	NCGC00380427-01	NCGC00380427-01;NCGC00380427-01_C26H31N3O4_6b-Hydroxy-2,2-dimethyl-14a-(2-methyl-3-buten-2-yl)-2,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[3,2-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione	449.231456	2.04546	positive	nihnp	pluskal_nih_09P_E9_id
SOLWETWNPWWTPC-QPJJXVBHSA-N	SOLWETWNPWWTPC	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C12	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12	NCGC00380434-01	NCGC00380434-01;NCGC00380434-01_C26H32O14_Methyl 1-(hexopyranosyloxy)-5,6-dihydroxy-7-({[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}methyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	568.179206	-2.754819999999997	both	nihnp	pluskal_nih_09P_E9_id
FJMAAWBVQJUJKZ-PPLUTCSPSA-N	FJMAAWBVQJUJKZ	CC1=CC(=O)C2(OC3OC(C)C(O)C(O)C3OC(=O)C=Cc3ccccc3)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1=CC(=O)[C@]2(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	NCGC00380436-01	NCGC00380436-01;NCGC00380436-01_C30H36O14_(1S,4aS,7aR)-4a-({6-Deoxy-2-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-7-methyl-5-oxo-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside	620.210506	-1.3894099999999976	both	nihnp	pluskal_nih_09P_E9_id
MMDLQPKGJNEWIM-PSOPSSQASA-N	MMDLQPKGJNEWIM	C=C(C)C1=CC2(C)C(=CC1=O)CCC(O)C2C	C=C(C)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C	6-Dehydropetasol	6-Dehydropetasol;(+)-6-Dehydropetasol;MEGxm0_000021;CHEMBL3581343;ACon0_000296;ACon1_001581;NCGC00180357-01;NCGC00180357-02;BRD-K58098351-001-01-3;(4aR,5R,6R)-6-hydroxy-3-isopropenyl-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one;(3R)-4alpha,4aalpha-Dimethyl-3beta-hydroxy-1,2,3,4,4a,7-hexahydro-6-(isopropenyl)naphthalen-7-one;2(4aH)-Naphthalenone, 5,6,7,8-tetrahydro-6-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (4aR,5R,6R)-;NCGC00180357-02_C15H20O2_2(4aH)-Naphthalenone, 5,6,7,8-tetrahydro-6-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (4aR,5R,6R)-	232.14633	2.7951000000000006	positive	nihnp	pluskal_nih_09P_E10_id
GQDFYCPPHMEHJL-AEAWKSJYSA-N	GQDFYCPPHMEHJL	C=C(C(=O)O)C1CCC2(C)CCC(O)C(=C)C2C1	C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)C2C1	MEGxp0_000658	MEGxp0_000658;ACon1_001644;NCGC00180293-01;NCGC00180293-02;BRD-A53907549-001-01-5;NCGC00180293-02_C15H22O3_2-[(2R,4aS,7R)-7-Hydroxy-4a-methyl-8-methylenedecahydro-2-naphthalenyl]acrylic acid	250.156895	2.760700000000001	positive	nihnp	pluskal_nih_09P_E10_id
VXPARNCTMSWSHF-UHFFFAOYSA-N	VXPARNCTMSWSHF	C=C(C)C1CC2(CO)C(=CC1=O)CCC(O)C2C	C=C(C)C1CC2(CO)C(=CC1=O)CCC(O)C2C	Antibiotic JBIR 27	Antibiotic JBIR 27;1172094-65-3;6-hydroxy-4a-(hydroxymethyl)-5-methyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;NCGC00380448-01;NCGC00380448-01_C15H22O3_2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-6-hydroxy-4a-(hydroxymethyl)-5-methyl-3-(1-methylethenyl)-	250.156895	1.8474	positive	nihnp	pluskal_nih_09P_E10_id
XWGNIHFUPLLNBR-UHFFFAOYSA-N	XWGNIHFUPLLNBR	CC1=C2C(O)C(=O)OC(c3cocc3)C2(C)CCC1O	CC1=C2C(O)C(=O)OC(c3cocc3)C2(C)CCC1O	CHEBI:181705	CHEBI:181705;NCGC00380449-01;1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one;1-(uran-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one;NCGC00380449-01_C15H18O5_3H-2-Benzopyran-3-one, 1-(3-furanyl)-1,4,6,7,8,8a-hexahydro-4,6-dihydroxy-5,8a-dimethyl-	278.115424	1.66119	negative	nihnp	pluskal_nih_09P_E10_id
PGLVYVVSOKZCHI-UHFFFAOYSA-N	PGLVYVVSOKZCHI	CC1(C)CCCC2(C)C1C(=O)C=C(C(=O)O)C2(O)C(=O)O	CC1(C)CCCC2(C)C1C(=O)C=C(C(=O)O)C2(O)C(=O)O	NCGC00380437-01	NCGC00380437-01;NCGC00380437-01_C15H20O6_	296.125988	1.2284	missing	nihnp	pluskal_nih_09P_E10_id
PKKZJBBNWQFEBZ-UHFFFAOYSA-N	PKKZJBBNWQFEBZ	C=C1CC23CC(=O)C4C(CO)(CO)CCCC4(C)C2CCC1C3	C=C1CC23CC(=O)C4C(CO)(CO)CCCC4(C)C2CCC1C3	MEGxp0_000020	MEGxp0_000020;ACon1_000212;CHEBI:182142;NCGC00180775-01;NCGC00180775-03;NCGC00180775-03_C20H30O3_18,19-Dihydroxykaur-16-en-6-one;5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one	318.219495	3.099200000000001	missing	nihnp	pluskal_nih_09P_E10_id
RBEATXBLUJTDQZ-UHFFFAOYSA-N	RBEATXBLUJTDQZ	CC12CC(c3cocc3)OC(=O)C1CCC1(C)C2CCC(O)C1(C)O	CC12CC(c3cocc3)OC(=O)C1CCC1(C)C2CCC(O)C1(C)O	MEGxp0_000101	MEGxp0_000101;ACon0_000558;CHEBI:181319;NCGC00380451-01;2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one;2-(uran-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[]isochromen-4-one;NCGC00380451-01_C20H28O5_2-(3-Furyl)-7,8-dihydroxy-6a,7,10b-trimethyldodecahydro-4H-benzo[f]isochromen-4-one	348.193674	3.1573900000000017	missing	nihnp	pluskal_nih_09P_E10_id
IMVOEOLJLDDJRP-CMDGGOBGSA-N	IMVOEOLJLDDJRP	CC1=CC(=O)C2(OC3OC(C)C(O)C(OC(=O)C=Cc4ccccc4)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1=CC(=O)C2(OC3OC(C)C(O)C(OC(=O)/C=C/c4ccccc4)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	NCGC00380438-01	NCGC00380438-01;NCGC00380438-01_C30H36O14_	620.210506	-1.3894099999999967	both	nihnp	pluskal_nih_09P_E10_id
VNVJJYZZBJKJFF-UHFFFAOYSA-N	VNVJJYZZBJKJFF	C=C1C(=O)OC2C3=C(C)C(=O)CC3C(C)CC(O)C12	C=C1C(=O)OC2C3=C(C)C(=O)CC3C(C)CC(O)C12	MEGxp0_000494	MEGxp0_000494;ACon1_000525;NCGC00168996-01;NCGC00168996-02;BRD-A37936401-001-01-2;4-hydroxy-6,9-dimethyl-3-methylidene-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione;NCGC00168996-02_C15H18O4_4-Hydroxy-6,9-dimethyl-3-methylene-3a,5,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione	262.120509	1.3904	negative	nihnp	pluskal_nih_09P_E11_id
CZDNLUMNELLDDD-QZFWYPLZSA-N	CZDNLUMNELLDDD	O=C1CCC=CC1(O)C(=O)OCc1ccccc1OC1OC(CO)C(O)C(O)C1O	O=C1CCC=CC1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	salicortin	salicortin;29836-41-7;YI29948E0Q;beta-D-Glucopyranoside, 2-((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl;2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate;UNII-YI29948E0Q;beta-D-glucopyranoside, 2-[[[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]oxy]methyl]phenyl;2',6'-O-acetylsalicortin;2-((((1-Hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl beta-D-glucopyranoside;MEGxp0_000686;SCHEMBL6888986;ACon0_001466;DTXSID70952264;NCGC00380452-01;[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate;Q27294530;[2-(Hexopyranosyloxy)phenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate;.BETA.-D-GLUCOPYRANOSIDE, 2-((((1-HYDROXY-6-OXO-2-CYCLOHEXEN-1-YL)CARBONYL)OXY)METHYL)PHENYL;11016-74-3;NCGC00380452-01_C20H24O10_2-Cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, [2-(beta-D-glucopyranosyloxy)phenyl]methyl ester	424.136947	-1.958419999999999	both	nihnp	pluskal_nih_09P_E11_id
DOFMBNVUGRDDTK-NZNOAPCVSA-N	DOFMBNVUGRDDTK	COC(=O)C1=CC(O)C(O)C(OC2OC(COC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C1	COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1	MEGxp0_000716	MEGxp0_000716;ACon1_000801;NCGC00169346-01;NCGC00169346-02;BRD-K94280521-001-01-8;methyl (3R,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxycyclohexene-1-carboxylate;NCGC00169346-02_C23H28O11_Methyl (3R,4R,5R)-3,4-dihydroxy-5-({6-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranosyl}oxy)-1-cyclohexene-1-carboxylate	480.163162	-1.3940099999999984	both	nihnp	pluskal_nih_09P_E11_id
RUMMZUFGTMKLMC-UHFFFAOYSA-N	RUMMZUFGTMKLMC	O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1	O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1	MEGxp0_000545	MEGxp0_000545;ACon1_000362;NCGC00169148-01;NCGC00169148-03;BRD-A93967605-001-01-2;[4a-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate;NCGC00169148-03_C22H26O12_Benzoic acid, 4-hydroxy-, 1-(hexopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-5-yl ester	482.142426	-2.633419999999997	negative	nihnp	pluskal_nih_09P_E11_id
MFIJTASICGGFJA-LAJFDIHTSA-N	MFIJTASICGGFJA	CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(OC(=O)C=Cc2cc(O)c(O)cc2)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H]1O	MEGxp0_000604	MEGxp0_000604;ACon1_000634;ACon1_001816;NCGC00168892-01;NCGC00168892-02;NCGC00168892-03;NCGC00168892-03_C30H38O17_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[6-deoxy-3-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl	670.2109	-4.0425299999999895	both	nihnp	pluskal_nih_09P_E11_id
DZJHQAIWIGSEOY-LAJFDIHTSA-N	DZJHQAIWIGSEOY	CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H]1O	MEGxp0_000603	MEGxp0_000603;ACon1_000438;NCGC00169079-01;NCGC00169079-02;BRD-K57158161-001-01-6;NCGC00169079-02_C30H38O17_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[6-deoxy-2-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl	670.2109	-4.04252999999999	both	nihnp	pluskal_nih_09P_E11_id
AUVKOEQGZIDTGI-FHCQAZNMSA-N	AUVKOEQGZIDTGI	COc1ccc(C=CC(=O)OC2C(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)OC(C)C(O)C2OC(C)=O)cc1	COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)cc1	MEGxp0_000470	MEGxp0_000470;ACon0_001075;ACon1_000617;NCGC00168908-01;NCGC00168908-03;BRD-K31875314-001-01-2;Catalpol 6-O-[2-O-(4-methoxycinnamoyl)-3-O-acetyl-alpha-L-rhamnopyranoside];NCGC00168908-03_C33H42O17_(1aS,1bS,2S,5aR,6S,6aS)-6-({3-O-Acetyl-6-deoxy-2-O-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	710.2422	-2.4119199999999914	both	nihnp	pluskal_nih_09P_E11_id
QJRVMRSNTLYPQD-JABYDRCCSA-N	QJRVMRSNTLYPQD	COC1CC(OC2CCC3(C)C(=CCC4(O)C3C(OC(C)=O)C(OC(=O)c3ccccc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1	COC1CC(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](C(C)=O)CC[C@@]34O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1	MEGxp0_000566	MEGxp0_000566;NCGC00380453-01;NCGC00380453-01_C64H96O26_Pregn-5-en-20-one, 11-(acetyloxy)-12-(benzoyloxy)-3-[[O-hexopyranosyl-(1->4)-O--6-deoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-8,14-dihydroxy-, (3beta,9xi,11alpha,12beta,14beta)-	1280.618983	2.0028900000000127	both	nihnp	pluskal_nih_09P_E11_id
MQLSOVRLZHTATK-PEYNGXJCSA-N	MQLSOVRLZHTATK	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)O	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O	Secoxyloganin	Secoxyloganin;58822-47-2;Secoxy-loganin;65J8K23L9L;2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid;UNII-65J8K23L9L;MEGxp0_000724;DTXSID90974342;CHEBI:132712;HY-N3009;MFCD20260822;s9435;AKOS032948707;SECOLOGANOSIDE 11-METHYL ESTER;CCG-268689;NCGC00380454-01;(2S-(2alpha,3beta,4beta))-3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid;2H-Pyran-4-acetic acid,3-ethenyl-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-,(2S,3R,4S)-;AC-34945;AS-78339;CS-0022922;[3-Ethenyl-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid;(2S,3R,4S)-3-ETHENYL-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-2H-PYRAN-4-ACETIC ACID;(2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid;[(2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid;2-((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)acetic acid;2H-PYRAN-4-ACETIC ACID, 3-ETHENYL-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-, (2S,3R,4S)-;2H-Pyran-4-acetic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S-(2alpha,3beta,4beta))-;NCGC00380454-01_C17H24O11_2H-Pyran-4-acetic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S,3R,4S)-	404.131862	-1.8907999999999976	negative	nihnp	pluskal_nih_09P_E12_id
VUJFFBGJRUFEKJ-OVPBRRTDSA-N	VUJFFBGJRUFEKJ	C=C1CC(OC(=O)C(=CCO)COC(=O)C(C)=CCO)C2C(=C)C(=O)OC2C2C(C)C(=O)CC12	C=C1C(=O)O[C@H]2C1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12	MEGxp0_001658	MEGxp0_001658;ACon0_000297;ACon1_002111;NCGC00179819-01;NCGC00179819-03;BRD-A81282034-001-01-1;[(4R,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate;NCGC00179819-03_C25H30O9_(4R,6aR,9S,9aR,9bR)-9-Methyl-3,6-bis(methylene)-2,8-dioxododecahydroazuleno[4,5-b]furan-4-yl (2E)-4-hydroxy-2-({[(2E)-4-hydroxy-2-methyl-2-butenoyl]oxy}methyl)-2-butenoate	474.188983	1.1976999999999998	both	nihnp	pluskal_nih_09P_E12_id
JGHUOJAZXGSFRI-YRSKKGSUSA-N	JGHUOJAZXGSFRI	COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccccc1	COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C\c1ccccc1	NCGC00380467-01	NCGC00380467-01;NCGC00380467-01_C26H30O13_2H-Pyran-4-acetic acid, 5-carboxy-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-[2-[[(2Z)-1-oxo-3-phenyl-2-propen-1-yl]oxy]ethylidene]-, alpha-methyl ester, (2S,3Z,4S)-	550.168641	-0.5647099999999969	both	nihnp	pluskal_nih_09P_E12_id
JQCBBCVOQHOGTI-HROOPKDASA-N	JQCBBCVOQHOGTI	CCCC(=O)OC1C(C)CC2(OC(C)=O)C(=O)C3(C)C4CC(C)(C)C(OC(C)=O)C4C(=O)C3(C)C(OC(C)=O)C12	CCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C(=O)[C@H]4[C@@H](OC(C)=O)C(C)(C)C[C@H]4[C@]3(C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C	NCGC00380458-01	NCGC00380458-01;(1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-tris(acetyloxy)-2,2,3b,6,8a-pentamethyl-4,9-dioxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl butanoate;NCGC00380458-01_C30H42O10_Butanoic acid, (1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-tris(acetyloxy)tetradecahydro-2,2,3b,6,8a-pentamethyl-4,9-dioxo-1H-cyclopent[a]-s-indacen-7-yl ester	562.277798	3.359900000000001	positive	nihnp	pluskal_nih_09P_E12_id
XYLREKXEZFHHSV-VSIUDGCKSA-N	XYLREKXEZFHHSV	CC(C)(O)C=C1C(=O)C(C)(C)C(=O)C(C)(C)C1(O)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O	CC(C)(O)/C=C1/C(=O)C(C)(C)C(=O)C(C)(C)C1(O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:181714	CHEBI:181714;NCGC00380468-01;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6Z)-1-hydroxy-6-(2-hydroxy-2-methylpropylidene)-2,2,4,4-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate;NCGC00380468-01_C27H36O14_1,3-Cyclohexanedione, 5-hydroxy-6-(2-hydroxy-2-methylpropylidene)-2,2,4,4-tetramethyl-5-[[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]-, (6Z)-	584.210506	-2.067439999999997	both	nihnp	pluskal_nih_09P_E12_id
YAJZEISZRAKFLZ-UHFFFAOYSA-N	YAJZEISZRAKFLZ	CC(C)(O)C1CCC(C)(C2CCC3(C)C4CCC5C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C(O)CC(O)C56CC46CCC23C)O1	CC(C)(O)C1CCC(C)(C2CCC3(C)C4CCC5C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C(O)CC(O)C56CC46CCC23C)O1	NCGC00380456-01	NCGC00380456-01;NCGC00380456-01_C36H58O11_Hexopyranose, 1-O-(20,24-epoxy-1,3,25-trihydroxy-28-oxo-9,19-cyclolanostan-28-yl)-	666.397913	1.7889999999999997	both	nihnp	pluskal_nih_09P_E12_id
IYTSQVVPSDQONH-BINIWEQPSA-N	IYTSQVVPSDQONH	CC1OC(OC2C(CO)OC(OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	NCGC00380465-01	NCGC00380465-01;NCGC00380465-01_C38H64O17_Hexopyranoside, 1-[7-[[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2,4b,8,8-tetramethyl-2-phenanthrenyl]-2-hydroxyethyl	792.414351	-2.2202999999999906	both	nihnp	pluskal_nih_09P_E12_id
QKBNQKFVZBEPIH-FXLKGUOQSA-N	QKBNQKFVZBEPIH	CC1OC(OC2C(CO)OC(OC3C(O)C(CO)OC(OC4CCC5(C)C(CCC6(C)C5C=CC57OCC8(CCC(C)(C)CC85)C(O)CC67C)C4(C)CO)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	ACon1_002260	ACon1_002260;NCGC00380455-01;BRD-A55492877-001-01-8;NCGC00380455-01_C54H88O22_beta-D-Glucopyranoside, (3beta,5xi,9xi,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-[O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)]-	1088.576724	-1.5470999999999893	both	nihnp	pluskal_nih_09P_E12_id
KOATXBNOVXBDJE-WLRTZDKTSA-N	KOATXBNOVXBDJE	CC(=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO	C/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO	Tricycloalternarene 2b	Tricycloalternarene 2b;103873-59-2;7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one;ACTG Toxin D;CHEBI:181300;NCGC00380084-01;Cyclopenta(b)(1)benzopyran-8(3H)-one,     3a,5,6,7,9,9a-hexahydro-7-hydroxy-1-(6-hydroxy-1,5-dimethyl-4-hexenyl)-3a-methyl-;NCGC00380084-01_C21H30O4_Benzo[b]cyclopenta[e]pyran-8(3H)-one, 3a,5,6,7,9,9a-hexahydro-7-hydroxy-1-[(4E)-6-hydroxy-1,5-dimethyl-4-hexen-1-yl]-3a-methyl-	346.214409	3.444500000000003	positive	nihnp	pluskal_nih_09P_G2_id
XUPOZHDUFRMVTF-UHFFFAOYSA-N	XUPOZHDUFRMVTF	CC12CCC3C(C1)c1c(cc(O)c(C(=O)c4ccccc4)c1OC3(C)C)O2	CC12CCC3C(C1)c1c(cc(O)c(C(=O)c4ccccc4)c1OC3(C)C)O2	Clusiacitran A	Clusiacitran A;163597-65-7;DTXSID601347057;NCGC00380087-01;Clusiacitran A, >=95% (LC/MS-ELSD);NCGC00380087-01_C23H24O4_	364.167459	3.2776400000000017	negative	nihnp	pluskal_nih_09P_G2_id
NTEIYTQTTHYBTI-HLQBBKRNSA-N	NTEIYTQTTHYBTI	CC1(C)CCCC2(C)C1C(OC(=O)C=CC=CC=O)C=C1COC(=O)C12O	CC1(C)CCCC2(C)C1C(OC(=O)/C=C/C=C/C=O)C=C1COC(=O)C12O	1175543-06-2	1175543-06-2;CHEBI:181607;NCGC00380085-01;(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) (2E,4E)-6-oxohexa-2,4-dienoate;(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl) (2E,4E)-6-oxohexa-2,4-dienoate;NCGC00380085-01_C21H26O6_2,4-Hexadienoic acid, 6-oxo-, 1,3,5,5a,6,7,8,9,9a,9b-decahydro-9b-hydroxy-6,6,9a-trimethyl-1-oxonaphtho[1,2-c]furan-5-yl ester, (2E,4E)-	374.172939	2.270000000000001	negative	nihnp	pluskal_nih_09P_G2_id
SZNYTCZAXYAIIP-QHWYAWRRSA-N	SZNYTCZAXYAIIP	CC=CC=CC=CC(=O)OC1C=C2C(O)OC(=O)C2(O)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C=C/C(=O)OC1C=C2C(O)OC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12	NCGC00380086-01	NCGC00380086-01;NCGC00380086-01_C23H30O6_2,4,6-Octatrienoic acid, (5aS,9aS,9bS)-1,3,5,5a,6,7,8,9,9a,9b-decahydro-3,9b-dihydroxy-6,6,9a-trimethyl-1-oxonaphtho[1,2-c]furan-5-yl ester, (2E,4E,6E)-	402.204239	2.965600000000001	missing	nihnp	pluskal_nih_09P_G2_id
CNEWEMXPRRKCTL-ZTHVCKICSA-N	CNEWEMXPRRKCTL	COC(=O)CCC(=O)OCC1(C)CCCC2(C)C1CCC13C=CC(C)(CCC12)C3	COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@]4(C)C=CC3(CCC12)C4	MEGxp0_001613	MEGxp0_001613;ACon1_000163;CHEBI:182053;NCGC00180820-01;NCGC00180820-03;NCGC00180820-03_C25H38O4_(5xi,9xi)-Beyer-15-en-18-yl methyl succinate;1-O-methyl 4-O-[[(5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] butanedioate	402.27701	5.4519000000000055	missing	nihnp	pluskal_nih_09P_G2_id
SLYDIPAXCVVRNY-UOWMTANKSA-N	SLYDIPAXCVVRNY	CCC=CC(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O	CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	Pseurotin A	Pseurotin A;Pseurotin;58523-30-1;CHEBI:64535;(5S,8S,9R)-8-benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxyhex-3-en-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione;H73C5W8FNE;NSC-348694;(-)-PSEUROTIN;MLS004257387;CHEMBL253179;SCHEMBL3373591;DTXSID901017601;NSC795663;NSC-795663;NCGC00380089-01;SMR003082518;HY-125916;CS-0103041;Q15424789;(5S,8S,9R)-8-BENZOYL-2-((1S,2S,3Z)-1,2-DIHYDROXY-3-HEXEN-1-YL)-9-HYDROXY-8-METHOXY-3-METHYL-1-OXA-7-AZASPIRO(4.4)NON-2-ENE-4,6-DIONE;1-OXA-7-AZASPIRO(4.4)NON-2-ENE-4,6-DIONE, 8-BENZOYL-2-((1S,2S,3Z)-1,2-DIHYDROXY-3-HEXEN-1-YL)-9-HYDROXY-8-METHOXY-3-METHYL-, (5S,8S,9R)-;1-OXA-7-AZASPIRO(4.4)NON-2-ENE-4,6-DIONE, 8-BENZOYL-2-((1S,2S,3Z)-1,2-DIHYDROXY-3-HEXENYL)-9-HYDROXY-8-METHOXY-3-METHYL-, (5S,8S,9R)-;1-OXA-7-AZASPIRO(4.4)NON-2-ENE-4,6-DIONE, 8-BENZOYL-2-(1,2-DIHYDROXY-3-HEXENYL)-9-HYDROXY-8-METHOXY-3-METHYL-, (5S-(2(1R*,2R*,3Z),5.ALPHA.,8.BETA.,9.BETA.))-;NCGC00380089-01_C22H25NO8_1-Oxa-7-azaspiro[4.4]non-2-ene-4,6-dione, 8-benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxy-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-, (5S,8S,9R)-	431.158017	-0.05191	negative	nihnp	pluskal_nih_09P_G2_id
LUNCZNVVYHFMOQ-ZCHNZJOUSA-N	LUNCZNVVYHFMOQ	CC(=O)OC(C)C(C)(O)C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(C)OC(C)=O	CC(=O)OC(C)C(C)(O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O	[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate	[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate;CHEBI:182263;NCGC00347519-02;NCGC00347519-02_C24H36O8_Butanoic acid, 3-(acetyloxy)-2-hydroxy-2-methyl-, (1S,2R,4aR,8aR)-1-(acetyloxy)decahydro-1,4a-dimethyl-7-(1-methylethylidene)-6-oxo-2-naphthalenyl ester	452.241018	3.0382000000000016	positive	nihnp	pluskal_nih_09P_G2_id
DPFSNFFFCPHBOW-JHSONMHFSA-N	DPFSNFFFCPHBOW	COC1C(O)C(C)OC(OC2C=C3C(OC(C)=O)CC4(O)C(CCC5(C)C(C6=CC(=O)OC6)CCC54O)C3(C)CC2)C1O	CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2C=C3C(OC(C)=O)CC4(O)C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)CC2)[C@@H]1O	MEGxp0_000211	MEGxp0_000211;ACon1_000042;CHEBI:182070;NCGC00168848-01;NCGC00168848-03;BRD-A29347342-001-01-4;[(3S,10R,13R,14R,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;[(3S,10R,13R,14R,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-uran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;NCGC00168848-03_C32H46O11_Carda-4,20(22)-dienolide, 6-(acetyloxy)-3-[(6-deoxy-3-O-methyl-beta-D-galactopyranosyl)oxy]-8,14-dihydroxy-, (3beta,8xi,9xi)-	606.304012	1.6867999999999992	both	nihnp	pluskal_nih_09P_G2_id
RYBXJAJHOPCXHS-RDUHTLEXSA-N	RYBXJAJHOPCXHS	CC1CCC2C(C=CC(C)(O)C2(C)C(=O)CCO)C1	C[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)C(=O)CCO)C1	(+)-Aspermytin A	(+)-Aspermytin A;CHEMBL4162012;CHEBI:181609;NCGC00380110-01;1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one;NCGC00380110-01_C16H26O3_1-Propanone, 3-hydroxy-1-[(1R,2R,4aR,6S,8aS)-1,2,4a,5,6,7,8,8a-octahydro-2-hydroxy-1,2,6-trimethyl-1-naphthalenyl]-	266.188195	2.3174	missing	nihnp	pluskal_nih_09P_G3_id
ZJEIMBOWRAUNAN-UHFFFAOYSA-N	ZJEIMBOWRAUNAN	Cc1cc(O)cc(Oc2cc(O)c(C(=O)O)c(C)c2)c1	Cc1cc(O)cc(Oc2cc(O)c(C(=O)O)c(C)c2)c1	10-deoxygerfelin	10-deoxygerfelin;36149-01-6;2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoic acid;C10-deoxygerfelin;C-10-deoxygerfelin;C10-deoxy gerfelin;C-10-deoxy gerfelin;C10-deoxy derivative of gerfelin;C-10-deoxy derivative of gerfelin;Benzoic acid, 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methyl-;Deoxygerfelin;SCHEMBL16431698;ACon0_000597;CHEBI:64412;DTXSID50635881;NCGC00380115-01;4-carboxy-5,5'-dihydroxy-3,3'-dimethyldiphenylether;Q27133268;NCGC00380115-01_C15H14O5_2-Hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoic acid	274.084124	1.1913699999999998	negative	nihnp	pluskal_nih_09P_G3_id
NHWGDYFJTDTLPV-TWGQIWQCSA-N	NHWGDYFJTDTLPV	C=C1C(=O)CC2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)C(C)=CC	C=C1C(=O)CC2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C	NCGC00380095-01	NCGC00380095-01;NCGC00380095-01_C20H24O7_2-Butenoic acid, 2-methyl-, dodecahydro-6-hydroxy-10a-methyl-4,7-bis(methylene)-3,8-dioxooxireno[8,9]cyclodeca[1,2-b]furan-5-yl ester, (2Z)-	376.152203	1.3996999999999995	negative	nihnp	pluskal_nih_09P_G3_id
LSWAGZSQKSSVQE-DTQAZKPQSA-N	LSWAGZSQKSSVQE	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CCC2OC(C)(C)OC2CC1	CC1=CC2/C=C(\C)CCC3OC(C)(C)OC3CCC(=O)C23C(=O)NC(CC(C)C)C3C1C	CHEBI:181989	CHEBI:181989;NCGC00380117-01;(12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione;NCGC00380117-01_C27H41NO4_(7E)-3-Isobutyl-4,5,8,12,12-pentamethyl-3,3a,4,6a,9,10,10a,13a,14,15-decahydro-1H-[1,3]dioxolo[7,8]cycloundeca[1,2-d]isoindole-1,16(2H)-dione	443.303559	4.955200000000004	positive	nihnp	pluskal_nih_09P_G3_id
BSUNYCAAALCBNU-MONCMAELSA-N	BSUNYCAAALCBNU	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)OCCc1ccc(O)cc1	C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)OCCc1ccc(O)cc1	MEGxp0_001514	MEGxp0_001514;ACon1_002435;NCGC00169850-01;NCGC00169850-02;BRD-K95328404-001-01-6;NCGC00169850-02_C24H30O12_2H-Pyran-4-acetic acid, 5-carboxy-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, alpha-[2-(4-hydroxyphenyl)ethyl] ester, (2S,3Z,4S)-	510.173726	-0.94532	both	nihnp	pluskal_nih_09P_G3_id
GSAWBDXYMSQMRT-UHFFFAOYSA-N	GSAWBDXYMSQMRT	CCC(C)C(=O)OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)C(O)C1(C)C(O)(c2cocc2)CC2OC251	CCC(C)C(=O)OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)C(O)C1(C)C(O)(c2cocc2)CC2OC251	CHEBI:181834	CHEBI:181834;NCGC00347665-02;[6-(furan-3-yl)-6,8,12,16,21-pentahydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.01,10.02,4.02,7.011,18.015,23]tricosan-14-yl] 2-methylbutanoate;[6-(uran-3-yl)-6,8,12,16,21-pentahydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.01,10.02,4.02,7.011,18.015,23]tricosan-14-yl] 2-methylbutanoate;NCGC00347665-02_C31H40O12_Butanoic acid, 2-methyl-, 9-(3-furanyl)decahydro-2,6,8,9,14-pentahydroxy-3,8a-dimethyl-7-oxo-12H,13aH-3,6a,11b-[1,1,3]propanetriyl-2H,8H-oxireno[3',3a']indeno[5',4':4,5]pyrano[2,3-b]oxocin-4-yl ester	604.251977	0.3071900000000003	positive	nihnp	pluskal_nih_09P_G3_id
LPCRSLMVMNEPGT-RMDLPFQISA-N	LPCRSLMVMNEPGT	CC=C(C)C(=O)OC1C(OC2(COC(=O)CC(C)C)OC(COC(=O)C(C)CC)C(OC(C)=O)C2O)OC(COC(C)=O)C(O)C1O	C/C=C(\C)C(=O)O[C@H]1[C@@H](O[C@]2(COC(=O)CC(C)C)O[C@H](COC(=O)C(C)CC)[C@@H](OC(C)=O)[C@@H]2O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O	NCGC00380106-01	NCGC00380106-01;NCGC00380106-01_C31H48O16_alpha-D-Glucopyranoside, 4-O-acetyl-6-O-(2-methyl-1-oxobutyl)-1-O-(3-methyl-1-oxobutyl)-beta-D-fructofuranosyl 2-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-, 6-acetate	676.294235	0.4571000000000039	both	nihnp	pluskal_nih_09P_G3_id
MBWUSSKCCUMJHO-PLAVSGCFSA-N	MBWUSSKCCUMJHO	CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	CC1CCC2(NC1)OC1CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C	ACon1_002016	ACon1_002016;NCGC00179912-01;NCGC00179912-02;NCGC00179912-02_C45H73NO15_beta-D-Glucopyranoside, spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-	867.498021	0.8147000000000062	both	nihnp	pluskal_nih_09P_G3_id
HUZKUSWQRONLOJ-UHFFFAOYSA-N	HUZKUSWQRONLOJ	CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)CO	CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)CO	12-Hydroxy-6-epi-albrassitriol	12-Hydroxy-6-epi-albrassitriol;178330-78-4;MEGxm0_000199;ACon0_000550;CHEBI:182785;NCGC00380130-01;3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol;NCGC00380130-01_C15H26O4_1,2-Naphthalenedimethanol, 1,4,4a,5,6,7,8,8a-octahydro-1,4-dihydroxy-5,5,8a-trimethyl-	270.183109	0.8355999999999997	negative	nihnp	pluskal_nih_09P_G4_id
SKCDPGIEMVQDCR-QZSWEDNISA-N	SKCDPGIEMVQDCR	C=C1C(=O)OC2C=C(C)CCC=C(C=O)C(OC)C(OC(=O)C(C)C)C12	C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](OC)[C@@H](OC(=O)C(C)C)[C@@H]12	ACANTHOSPERMOLIDE	ACANTHOSPERMOLIDE;75744-64-8;MEGxp0_001594;ACon0_000806;DTXSID301345795;NCGC00381455-01;NCGC00381455-01_C20H26O6_Propanoic acid, 2-methyl-, (3aS,4S,5S,6E,10E,11aR)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-5-methoxy-10-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester	362.172939	2.532400000000001	positive	nihnp	pluskal_nih_09P_G4_id
PHCSXGHZIAKXHR-UHFFFAOYSA-N	PHCSXGHZIAKXHR	CCCC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(O)cc(OC)cc1C)C2	CCCC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(O)cc(OC)cc1C)C2	NCGC00380131-01	NCGC00380131-01;NCGC00380131-01_C22H26O7_7-Hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate	402.167853	1.93498	both	nihnp	pluskal_nih_09P_G4_id
XTSYDGXYRUWSFF-JYGYHQQQSA-N	XTSYDGXYRUWSFF	CC1(C)OC23CC1CC(OC(=O)c1cocc1)C2(C)C(OC(=O)c1cocc1)CCC3(C)O	CC1(C)O[C@]23C[C@H]1C[C@H](OC(=O)c1cocc1)[C@]2(C)[C@@H](OC(=O)c1cocc1)CCC3(C)O	MEGxp0_000133	MEGxp0_000133;ACon0_000551;CHEBI:182366;NCGC00380134-01;[(1R,5S,6S,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate;[(1R,5S,6S,7S,9R)-7-(uran-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] uran-3-carboxylate;NCGC00380134-01_C25H30O8_3-Furancarboxylic acid, (3R,5S,5aS,6S,9aR)-octahydro-9-hydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5,6-diyl ester	458.194068	4.022880000000004	missing	nihnp	pluskal_nih_09P_G4_id
WTTUCZFXXPBCMB-UHFFFAOYSA-N	WTTUCZFXXPBCMB	CC(=O)NC1C(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)OC(CO)C(O)C1O	CC(=O)NC1C(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)OC(CO)C(O)C1O	NCGC00380124-01	NCGC00380124-01;NCGC00380124-01_C38H63NO10_Hexopyranoside, 1-[6-[dodecahydro-5-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,9b-dimethylindeno[5,4-b]pyran-7-yl]-3,4,4a,7,8,8a-hexahydro-4a-methyl-2H-1-benzopyran-2-yl]-1-methylethyl 2-(acetylamino)-2-deoxy-	693.445197	3.121300000000001	both	nihnp	pluskal_nih_09P_G4_id
OWGURJWJHWYCIQ-KDGNORDSSA-N	OWGURJWJHWYCIQ	CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C	C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC=C5C[C@H](O)C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C	CHEBI:182748	CHEBI:182748;NCGC00380128-01;(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[(4S,5'S,6R,7S,8R,9S,13R,14R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol;NCGC00380128-01_C39H62O12_alpha-L-Mannopyranoside, (1beta,3alpha,8xi,9xi,14xi,25S)-3-hydroxyspirost-5-en-1-yl 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-	722.424127	2.388300000000002	negative	nihnp	pluskal_nih_09P_G4_id
SGHWOXDXPYEOMN-DLVRKCPNSA-N	SGHWOXDXPYEOMN	COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380126-01	NCGC00380126-01;NCGC00380126-01_C42H64O17_Carda-5,20(22)-dienolide, 3-[[O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl]oxy]-14-hydroxy-, (3beta,8xi,9xi)-	840.414351	-0.292099999999994	both	nihnp	pluskal_nih_09P_G4_id
QGIIHPRMLUJLHC-DRZLBNJLSA-N	QGIIHPRMLUJLHC	CCC(C)(OC(C)=O)C(=O)OC1C(OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C(=O)O)C(O)C(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O	CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C	NCGC00380121-01	NCGC00380121-01;NCGC00380121-01_C61H96O29_Butanoic acid, 2-(acetyloxy)-2-methyl-, (3beta,5xi,9xi,15alpha,16alpha,21beta,22alpha)-22-(acetyloxy)-3-[[O-alpha-L-arabinopyranosyl-(1->3)-O-alpha-L-arabinopyranosyl-(1->3)-O-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranuronosyl]oxy]-15,16,28-trihydroxyolean-12-en-21-yl ester	1292.603727	-2.4546999999999857	both	nihnp	pluskal_nih_09P_G4_id
VHPDNWQKZMURPV-KPKJPENVSA-N	VHPDNWQKZMURPV	C=C1C2=CC(O)C(C)C1(C)CCC(C)=CCCC1(C)OC1C2=O	C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O	CHEBI:181050	CHEBI:181050;NCGC00380144-01_C20H28O3_(8E)-14-Hydroxy-5,9,12,13-tetramethyl-16-methylene-4-oxatricyclo[10.3.1.0~3,5~]hexadeca-1(15),8-dien-2-one;NCGC00380144-01;(8E)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one	316.203845	3.732800000000003	positive	nihnp	pluskal_nih_09P_G5_id
UWPQNWXARKJJQM-UHFFFAOYSA-N	UWPQNWXARKJJQM	C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21	C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21	NCGC00380146-01	NCGC00380146-01;NCGC00380146-01_C20H28O5_	348.193674	3.121500000000002	negative	nihnp	pluskal_nih_09P_G5_id
WTDIRAZPDUAJEB-UHFFFAOYSA-N	WTDIRAZPDUAJEB	C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)CC(=O)O	C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)CC(=O)O	5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid	5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid;MEGxp0_000763;CHEBI:181038;NCGC00347842-02;NCGC00347842-02_C21H34O4_1-Naphthalenepentanoic acid, decahydro-5-(methoxycarbonyl)-beta,5,8a-trimethyl-2-methylene-	350.24571	4.829300000000004	positive	nihnp	pluskal_nih_09P_G5_id
RLCWEUBIDIWNEA-JACXBSBZSA-N	RLCWEUBIDIWNEA	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C(=O)O)CCC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12	MEGxp0_000630	MEGxp0_000630;ACon1_000329;NCGC00169180-01;NCGC00169180-03;(1S)-1alpha-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4,7alpha-dicarboxylic acid 4-methyl ester;NCGC00169180-03_C17H24O11_Cyclopenta[c]pyran-4,7-dicarboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-, 4-methyl ester, (1S,4aS,7S,7aS)-	404.131862	-2.056899999999998	both	nihnp	pluskal_nih_09P_G5_id
JZWZFNOVWZEQMF-UHFFFAOYSA-N	JZWZFNOVWZEQMF	O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12)c1ccc(O)cc1	O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12)c1ccc(O)cc1	6-O-p-Hydroxybenzoylaucubin	6-O-p-Hydroxybenzoylaucubin;1016987-87-3;Derwentioside B;(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-[(4-hydroxybenzoyl)oxy]-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl beta-D-glucopyranoside;MEGxp0_000546;NCGC00380149-01;NCGC00380149-01_C22H26O11_Benzoic acid, 4-hydroxy-, 1-(hexopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta[c]pyran-5-yl ester	466.147512	-1.7483199999999977	both	nihnp	pluskal_nih_09P_G5_id
WVSSNUZLIYYGTF-UHFFFAOYSA-N	WVSSNUZLIYYGTF	COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(CO)C4CCC12C	COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(CO)C4CCC12C	NCGC00380147-01	NCGC00380147-01;NCGC00380147-01_C26H34O8_	474.225368	1.7514999999999992	missing	nihnp	pluskal_nih_09P_G5_id
UIEGOKVPCRANSU-RIGHBNFWSA-N	UIEGOKVPCRANSU	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O	MEGxp0_001163	MEGxp0_001163;ACon1_001526;NCGC00180415-01;NCGC00180415-03;BRD-A25869190-001-01-4;NCGC00180415-03_C30H46O6_Urs-12-ene-24,28-dioic acid, 3,19-dihydroxy-, (3beta,5xi,9xi,18xi)-	502.329439	5.269100000000006	negative	nihnp	pluskal_nih_09P_G5_id
CZSDLEOHLKBTSI-UHFFFAOYSA-N	CZSDLEOHLKBTSI	CC(=O)N1CCc2c(c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c(O)cc2)C1Cc1ccc(O)cc1	CC(=O)N1CCc2c(c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c(O)cc2)C1Cc1ccc(O)cc1	NCGC00347814-02	NCGC00347814-02;NCGC00347814-02_C29H37NO13_	607.22649	-3.1215599999999943	both	nihnp	pluskal_nih_09P_G5_id
QTWFZVHPPOTAGN-UHFFFAOYSA-N	QTWFZVHPPOTAGN	COC(=O)C(C)C1CCC2(C)C(=O)C=CC(C)(O)C2C1O	COC(=O)C(C)C1CCC2(C)C(=O)C=CC(C)(O)C2C1O	CHEBI:181988	CHEBI:181988;NCGC00380172-01;methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate;NCGC00380172-01_C16H24O5_2-Naphthaleneacetic acid, 1,2,3,4,4a,5,8,8a-octahydro-1,8-dihydroxy-alpha,4a,8-trimethyl-5-oxo-, methyl ester	296.162374	1.0787999999999998	negative	nihnp	pluskal_nih_09P_G6_id
RJFVWGBZBUWHAM-UHFFFAOYSA-N	RJFVWGBZBUWHAM	C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O	C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O	CHEBI:181504	CHEBI:181504;NCGC00380160-01;4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid;NCGC00380160-01_C24H40O5_4-{[5-(7-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid	408.287574	4.970400000000004	both	nihnp	pluskal_nih_09P_G6_id
QVYMNCVNZVHQEC-HPBJJQKWSA-N	QVYMNCVNZVHQEC	CC(C)C(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2O)C1O	CC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O	SCHEMBL17767394	SCHEMBL17767394;NCGC00380162-01;NCGC00380162-01_C16H28O12_alpha-D-Glucopyranoside, alpha-D-glucopyranosyl, 3-(2-methylpropanoate)	412.158076	-4.190299999999993	both	nihnp	pluskal_nih_09P_G6_id
ABVDJKDAAWCYKH-PNJCVKMMSA-N	ABVDJKDAAWCYKH	CC(O)(CC(=O)O)CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	CHEMBL2336750	CHEMBL2336750;NCGC00380170-01;NCGC00380170-01_C19H26O11_5-{[4-(beta-D-Glucopyranosyloxy)benzyl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid	430.147512	-1.9928199999999976	both	nihnp	pluskal_nih_09P_G6_id
MTOYSSPTNNWDSB-ARQKJBCHSA-N	MTOYSSPTNNWDSB	COC(=O)CC(C)(O)CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	COC(=O)CC(C)(O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	NCGC00380171-01	NCGC00380171-01;NCGC00380171-01_C20H28O11_Pentanedioic acid, 3-hydroxy-3-methyl-, [4-(beta-D-glucopyranosyloxy)phenyl]methyl methyl ester	444.163162	-1.9044199999999976	both	nihnp	pluskal_nih_09P_G6_id
STSLPRRNSYCFTQ-JFRFVCMESA-N	STSLPRRNSYCFTQ	O=C(Cc1ccccc1)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	CHEBI:181517	CHEBI:181517;NCGC00380161-01;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-phenylacetate;NCGC00380161-01_C20H28O12_6-O-(Phenylacetyl)-alpha-D-glucopyranosyl alpha-D-glucopyranoside	460.158076	-3.658309999999997	both	nihnp	pluskal_nih_09P_G6_id
DFXWNJDFYDFQCW-XUKYJPPUSA-N	DFXWNJDFYDFQCW	C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C12	C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12	NCGC00380173-01	NCGC00380173-01;NCGC00380173-01_C25H28O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-6-hydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-7-methylene-	520.158076	-0.86632	negative	nihnp	pluskal_nih_09P_G6_id
ARPKCZZZMDEOIF-FTCJPABESA-N	ARPKCZZZMDEOIF	COc1c(O)ccc(C2OCC3(OC(C)=O)C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1	COc1c(O)ccc([C@H]2OC[C@]3(OC(C)=O)[C@@H](c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OC[C@H]23)c1	NCGC00380166-01	NCGC00380166-01;NCGC00380166-01_C28H34O13_beta-D-Glucopyranoside, 4-[(1R,3aR,4S,6aS)-6a-(acetyloxy)tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl	578.199941	-1.6100599999999965	both	nihnp	pluskal_nih_09P_G6_id
GKQGIQVSMCHAFX-IBEHDNSVSA-N	GKQGIQVSMCHAFX	Cc1cc(OC2OC(CO)C(O)C(O)C2O)c(C(C)C)cc1	Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1	20772-23-0	20772-23-0;Thymol-beta-D-glucoside;THYMOL-BETA-D-GLUCOPYRANOSIDE;beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-isopropyl-5-methylphenoxy)tetrahydro-2H-pyran-3,4,5-triol;Thymol glucoside;1-O-Thymyl-beta-D-glucopyranoside;Glucopyranoside, 1-O-thymyl-, beta-D-;CHEBI:182146;NCGC00380175-01;2-isopropyl-5-methylphenol-O-beta-d-glucopyranoside;W-201820;NCGC00380175-01_C16H24O6_beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl	312.157288	-0.2747100000000007	negative	nihnp	pluskal_nih_09P_G7_id
RSQSQJNRHICNNH-NFMPGMCNSA-N	RSQSQJNRHICNNH	C=C1CC23CC1CCC2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)O	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	Gibberellin A4	Gibberellin A4;468-44-0;gibberellin 4;GA4;CHEBI:32902;1360M56KLC;Gibberellic acid A4;1,4a-lactone;Gibbane-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-;EINECS 207-406-9;Epitope ID:158628;SCHEMBL385180;UNII-1360M56KLC;DTXSID20896861;4a.alpha.,4b.beta.-Gibbane-1.alpha.,10.beta.-dicarboxylic acid, 2.beta.,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone;HY-N8440;MFCD10566789;AKOS026751551;DB07815;NCGC00380182-01;4aalpha,4bbeta-Gibbane-1alpha,10beta-dicarboxylic acid, 2beta,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone;Gibbane-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-;CS-0144214;E75836;W-106084;Q27097025;(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid;(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-Hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid;(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-Hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylicacid;2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid;2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, 1,4a-lactone;2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid;NCGC00380182-01_C19H24O5_(1R,2R,5R,8R,9S,10R,12S)-12-Hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadecane-9-carboxylic acid	332.162374	2.1362	negative	nihnp	pluskal_nih_09P_G7_id
MQVLYVXFAYNRER-UHFFFAOYSA-N	MQVLYVXFAYNRER	COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCC1O	COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCC1O	NCGC00380188-01_C24H37NO4_(7E)-11-Hydroxy-3-isobutyl-12-methoxy-4,5,8-trimethyl-2,3,3a,4,6a,9,10,11,12,13-decahydrocyclodeca[d]isoindole-1,14-dione	NCGC00380188-01_C24H37NO4_(7E)-11-Hydroxy-3-isobutyl-12-methoxy-4,5,8-trimethyl-2,3,3a,4,6a,9,10,11,12,13-decahydrocyclodeca[d]isoindole-1,14-dione	403.272259	3.4209000000000027	positive	nihnp	pluskal_nih_09P_G7_id
PNZRSLXZPKJLEN-UHFFFAOYSA-N	PNZRSLXZPKJLEN	COc1c2C(=O)OCc2c(CO)c2c1CC1C(C)(CCC3(O)C(C)(C)OC(=O)CCC13C)O2	COc1c2C(=O)OCc2c(CO)c2c1CC1C(C)(CCC3(O)C(C)(C)OC(=O)CCC13C)O2	NCGC00380176-01	NCGC00380176-01;NCGC00380176-01_C25H32O8_5a-Hydroxy-9-(hydroxymethyl)-13-methoxy-5,5,7a,14b-tetramethyl-1,2,5a,6,7,7a,10,14,14a,14b-decahydro-5H-furo[3,4-i]oxepino[4,3-a]xanthene-3,12-dione	460.209718	1.6708399999999994	negative	nihnp	pluskal_nih_09P_G7_id
MRQHSVZGPFMNOJ-ISLYRVAYSA-N	MRQHSVZGPFMNOJ	CC(=CC(=O)C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(=O)C(C)(C)C1(O)CC3)C(C)(C)O	C/C(=C\C(=O)C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(=O)C(C)(C)C1(O)CC3)C(C)(C)O	NCGC00380179-01	NCGC00380179-01;NCGC00380179-01_C30H46O4_(23E)-5,25-Dihydroxy-4,4-dimethylergosta-8,23-diene-3,22-dione	470.33961	5.952000000000008	negative	nihnp	pluskal_nih_09P_G7_id
BVIXPBFQDINHQZ-XHBXSBNISA-N	BVIXPBFQDINHQZ	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O	NCGC00380203-01	NCGC00380203-01;NCGC00380203-01_C26H30ClNO8_2-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}pentanedioic acid	519.165995	3.9029000000000025	both	nihnp	pluskal_nih_09P_G7_id
IBQVOWQTGYYRJP-CPNFYLCOSA-N	IBQVOWQTGYYRJP	COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23O)c1	COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1	NCGC00380187-01	NCGC00380187-01;NCGC00380187-01_C26H32O13_beta-D-Glucopyranoside, 2-methoxy-4-[tetrahydro-3a,6a-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl	552.184291	-3.065959999999996	both	nihnp	pluskal_nih_09P_G7_id
GYIBVEJSJXXUKV-ZEMGKMIXSA-N	GYIBVEJSJXXUKV	CC1(CO)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1	NCGC00380181-01	NCGC00380181-01;NCGC00380181-01_C41H66O15_1-O-[(2beta,3beta,5xi,9xi,18xi)-2,23,29-Trihydroxy-28-oxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-beta-D-glucopyranose	798.440171	-0.1289999999999962	both	nihnp	pluskal_nih_09P_G7_id
VPRPYNVJJXOFKZ-BSCCGWMCSA-N	VPRPYNVJJXOFKZ	C=C1CC(O)C2C(=C)C(=O)OC2C2C(=C)C(O)CC12	C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@@H](O)[C@@H]12	89647-87-0	89647-87-0;8-Epidesacylcynaropicrin;(3aR,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one;MEGxp0_001089;SCHEMBL1712162;ACon1_001047;CHEBI:182354;DTXSID001008918;NCGC00169726-01;NCGC00169726-02;Azuleno(4,5-b)furan-2(3H)-one, decahydro-4,8- dihydroxy-3,6,9-tris(methylene)-, (3aR,4R, 6aR,8S,9aR,9bR)-;BRD-K49096994-001-01-2;4,8-Dihydroxy-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one;(3aR,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]uran-2-one;(3aR,6abeta,9abeta,9balpha)-Decahydro-4alpha,8alpha-dihydroxy-3,6,9-trismethyleneazuleno[4,5-b]furan-2(3H)-one;NCGC00169726-02_C15H18O4_(3aR,4R,6aR,8S,9aR,9bR)-4,8-Dihydroxy-3,6,9-tris(methylene)decahydroazuleno[4,5-b]furan-2(3H)-one	262.120509	0.9582	missing	nihnp	pluskal_nih_09P_G8_id
VIDNIVWPSMVGJV-UHFFFAOYSA-N	VIDNIVWPSMVGJV	C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1	C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1	CHEBI:181090	CHEBI:181090;NCGC00380217-01;7-ethenyl-4b-hydroxy-1,1,7-trimethyl-9-oxo-3,4,5,6,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid;NCGC00380217-01_C20H28O4_4a(2H)-Phenanthrenecarboxylic acid, 7-ethenyl-1,3,4,4b,5,6,7,9,10,10a-decahydro-4b-hydroxy-1,1,7-trimethyl-9-oxo-	332.198759	3.500100000000001	negative	nihnp	pluskal_nih_09P_G8_id
YTPQOAKWPUOEEC-UHFFFAOYSA-N	YTPQOAKWPUOEEC	CC(C)CC(=O)NCCn1cc(C(=O)O)c(=O)cc1C(O)c1ccccc1	CC(C)CC(=O)NCCn1cc(C(=O)O)c(=O)cc1C(O)c1ccccc1	NCGC00380223-01	NCGC00380223-01;NCGC00380223-01_C20H24N2O5_3-Pyridinecarboxylic acid, 1,4-dihydro-6-(hydroxyphenylmethyl)-1-[2-[(3-methyl-1-oxobutyl)amino]ethyl]-4-oxo-	372.168522	2.526260000000001	both	nihnp	pluskal_nih_09P_G8_id
GJZJZRWFRZFTEE-ARJAWSKDSA-N	GJZJZRWFRZFTEE	CCC=CCC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O	CC/C=C\CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O	CHEBI:181237	CHEBI:181237;NCGC00380210-01;2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid;NCGC00380210-01_C18H30O8_Cyclopentaneacetic acid, 3-(hexopyranosyloxy)-2-[(2Z)-2-penten-1-yl]-	374.194068	0.0287000000000001	both	nihnp	pluskal_nih_09P_G8_id
JVIDANAJZDBKRL-FJUMDGKUSA-N	JVIDANAJZDBKRL	CC(=O)CCC1=C(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)CC1(C)C	CC(=O)CCC1=C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C	CHEBI:181603	CHEBI:181603;NCGC00380213-01;4-[4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one;NCGC00380213-01_C19H32O8_2-Butanone, 4-[3-(beta-D-glucopyranosyloxy)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-	388.209718	-0.3520000000000001	both	nihnp	pluskal_nih_09P_G8_id
QTTUBTNSWLIYPX-UHFFFAOYSA-N	QTTUBTNSWLIYPX	COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C	COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C	MCULE-1046953863	MCULE-1046953863;CHEBI:182753;NCGC00380204-01;methyl 3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate;NCGC00380204-01_C26H38O6_Androsta-11,15-diene-14-carboxylic acid, 3,15,19-trihydroxy-4,4,8,12,16-pentamethyl-17-oxo-, methyl ester	446.266839	3.7188000000000025	both	nihnp	pluskal_nih_09P_G8_id
GIWVTDVJMOZJHX-UHFFFAOYSA-N	GIWVTDVJMOZJHX	CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CC(=O)C3=C(CCC3C3=CC(O)OC3=O)C12C	CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CC(=O)C3=C(CCC3C3=CC(O)OC3=O)C12C	NCGC00380222-01	NCGC00380222-01;NCGC00380222-01_C27H32O7_17-(5-Hydroxy-2-oxo-2,5-dihydro-3-furanyl)-4,4,8,10-tetramethyl-3,12-dioxogona-1,13-dien-7-yl acetate	468.214803	3.212900000000002	missing	nihnp	pluskal_nih_09P_G8_id
PHSKBYXSIKEPBQ-HMSDUJDUSA-N	PHSKBYXSIKEPBQ	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O	NCGC00380205-01	NCGC00380205-01;NCGC00380205-01_C27H35ClN4O6_2(6H)-Isoquinolineacetic acid, 7-(acetyloxy)-alpha-[3-[(aminoiminomethyl)amino]propyl]-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7,8-dihydro-7-methyl-6,8-dioxo-	546.224513	3.0917000000000003	both	nihnp	pluskal_nih_09P_G8_id
VDMMFAOUINDEGC-UHFFFAOYSA-N	VDMMFAOUINDEGC	CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O	CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O	3-(1H-Indol-3-ylmethyl)-6-methyl-2,5-piperazinedione	3-(1H-Indol-3-ylmethyl)-6-methyl-2,5-piperazinedione;cyclo(Trp-Ala);26384-48-5;SCHEMBL3121649;CHEBI:182109;NCGC00380229-01;3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione;NCGC00380229-01_C14H15N3O2_2,5-Piperazinedione, 3-(1H-indol-3-ylmethyl)-6-methyl-	257.116427	0.2303699999999996	missing	nihnp	pluskal_nih_09P_G9_id
QSJIZGQGHYROGD-BMDRNQJUSA-N	QSJIZGQGHYROGD	CC1(C(=O)O)CCCC2(C)C3=CCC4CC3(CCC12)CC4(O)CO	C[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@H]4C[C@@]3(CC[C@H]12)CC4(O)CO	MEGxp0_000121	MEGxp0_000121;ACon0_000228;NCGC00380240-01;NCGC00380240-01_C20H30O4_(5beta,8alpha,10alpha,16xi)-16,17-Dihydroxykaur-9(11)-en-18-oic acid	334.214409	3.127400000000002	positive	nihnp	pluskal_nih_09P_G9_id
OKUXNMMTKMWVBG-BFMVXSJESA-N	OKUXNMMTKMWVBG	O=C(OC1C(Oc2c(CO)cc(O)cc2)OC(CO)C(O)C1O)c1ccccc1	O=C(O[C@H]1[C@H](Oc2c(CO)cc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	Itoside A	Itoside A;CHEMBL497134;NCGC00380234-01;NCGC00380234-01_C20H22O9_4-Hydroxy-2-(hydroxymethyl)phenyl 2-O-benzoyl-beta-D-glucopyranoside	406.126382	-1.1063399999999994	both	nihnp	pluskal_nih_09P_G9_id
VJVGTGQETNCOEX-LQDZTQBFSA-N	VJVGTGQETNCOEX	Cc1cc(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)c(C(C)C)cc1O	Cc1cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O	CHEBI:181163	CHEBI:181163;NCGC00380228-01;3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methoxy]propanoic acid;NCGC00380228-01_C19H26O10_beta-D-Glucopyranoside, 4-hydroxy-5-methyl-2-(1-methylethyl)phenyl, 6-(2-carboxyacetate)	414.152597	-1.0059199999999986	missing	nihnp	pluskal_nih_09P_G9_id
MAYJEFRPIKEYBL-DKBZVKCESA-N	MAYJEFRPIKEYBL	CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3cocc3)OC(=O)C3OC321	CC1(C)OC(=O)C=C[C@@]2(C)C1CC(=O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3cocc3)OC(=O)[C@H]3O[C@]321	MEGxp0_000818	MEGxp0_000818;SCHEMBL20733839;NCGC00380247-01;(1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione;NCGC00380247-01_C26H30O7_Oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-c]oxepin-3,10,12(1H,5aH,10aH)-trione, 8-(3-furanyl)-5b,6,7,7a,8,11b,13,13a-octahydro-1,1,5a,7a,11b-pentamethyl-, (5aR,7aS,8S,10aS,11aR,11bR)-	454.199153	3.8698900000000034	negative	nihnp	pluskal_nih_09P_G9_id
XQWLUDAZDUBMCD-AVRSQHCNSA-N	XQWLUDAZDUBMCD	CC(C)c1c(OC2OC(CO)C(O)C(O)C2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1	CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1	CHEBI:182066	CHEBI:182066;NCGC00380230-01;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1,4,13-trihydroxy-12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-3,5,7-trienyl)oxy]oxane-3,4,5-triol;NCGC00380230-01_C26H40O9_2,4a,6-Trihydroxy-8-isopropyl-1,1-dimethyl-2,3,4,4a,5,10,11,11a-octahydro-1H-dibenzo[a,d][7]annulen-7-yl beta-D-glucopyranoside	496.267233	-0.3777499999999993	both	nihnp	pluskal_nih_09P_G9_id
VODAHSRZQBCHLA-KCMDGGSUSA-N	VODAHSRZQBCHLA	CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(C4=CC(=O)OC4O)CC4OC423)C1(C)C	CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](C5=CC(=O)OC5O)C[C@H]5O[C@]543)[C@]21C	SCHEMBL12557093	SCHEMBL12557093;NCGC00380242-01;NCGC00380242-01_C30H42O9_Card-20(22)-enolide, 1,3-bis(acetyloxy)-14,15-epoxy-7,21-dihydroxy-4,4,8-trimethyl-, (1alpha,3alpha,7alpha,9xi,13alpha,15beta,17alpha)-	546.282883	3.048500000000001	negative	nihnp	pluskal_nih_09P_G9_id
BQMMJUNULXYYFA-GIZWBJRMSA-N	BQMMJUNULXYYFA	C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6O)C5(C)C4CCC3(C)C1(O)C2C	C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C4CCC3(C)C1(O)C2C	NCGC00380235-01	NCGC00380235-01;NCGC00380235-01_C32H48O9_beta-D-Xylopyranoside, 3,17-dihydroxyspirosta-5,25(27)-dien-1-yl	576.329833	2.182999999999999	missing	nihnp	pluskal_nih_09P_G9_id
QPVGQZZKAUMQSM-BJMVGYQFSA-N	QPVGQZZKAUMQSM	CC(=CCCC1(C)C2CCC(C2)C1(C)O)C(=O)O	C/C(=C\CCC1(C)C2CCC(C2)C1(C)O)C(=O)O	(E)-5-(3-hydroxy-2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpent-2-enoic acid	(E)-5-(3-hydroxy-2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpent-2-enoic acid;MEGxp0_002011;ACon0_000019;ACon1_002375;CHEBI:181876;NCGC00169905-01;NCGC00169905-02;BRD-A54083006-001-01-0;NCGC00169905-02_C15H24O3_2-Pentenoic acid, 5-(3-hydroxy-2,3-dimethylbicyclo[2.2.1]hept-2-yl)-2-methyl-, (2E)-	252.172545	2.984700000000001	missing	nihnp	pluskal_nih_09P_G10_id
FQWZUBQXMVKRSM-UHFFFAOYSA-N	FQWZUBQXMVKRSM	CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O	CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O	NCGC00380254-01	NCGC00380254-01;NCGC00380254-01_C17H21N3O3_10b-Hydroxy-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione	315.158292	0.33588	positive	nihnp	pluskal_nih_09P_G10_id
SZSNPNCTSHASFJ-UITAMQMPSA-N	SZSNPNCTSHASFJ	CC=C(C)C(=O)OC1C2OC2C2(CO2)C2C3OC(=O)C(C)C3CCC12C	C/C=C(/C)C(=O)OC1C2OC2C2(CO2)C2C3OC(=O)C(C)C3CCC12C	NCGC00380263-01	NCGC00380263-01;NCGC00380263-01_C20H26O6_2-Butenoic acid, 2-methyl-, decahydro-3',5'a-dimethyl-2'-oxospiro[oxirane-2,8'(2'H)-oxireno[6,7]naphtho[1,2-b]furan]-6'-yl ester, (2Z)-	362.172939	2.0083999999999995	missing	nihnp	pluskal_nih_09P_G10_id
PYYCXUBJCCEGKB-SNPWQJEQSA-N	PYYCXUBJCCEGKB	CC1=CC(=O)CC(C)(C)C1C=CC(CO)OC1OC(CO)C(O)C(O)C1O	CC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380268-01_C19H30O8_2-Cyclohexen-1-one, 4-[(1E)-3-(beta-D-glucopyranosyloxy)-4-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4R)-	NCGC00380268-01_C19H30O8_2-Cyclohexen-1-one, 4-[(1E)-3-(beta-D-glucopyranosyloxy)-4-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4R)-;CHEBI:139451;NCGC00380268-01;(4R)-4-[(E)-4-Hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one	386.194068	-0.7184999999999995	both	nihnp	pluskal_nih_09P_G10_id
MMOJJYPBNVVCGY-CTQGMABPSA-N	MMOJJYPBNVVCGY	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(OC(C)=O)C2CO1	CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1	Isochromophilone IV	Isochromophilone IV;167173-90-2;[(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate;6H-2-Benzopyran-6-one, 5-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl;NCGC00380255-01;3-[(1E,3E,5S)-3,5-Dimethyl-1,3-heptadienyl]-5-chloro-7-methyl-7alpha-hydroxy-8alpha-acetoxy-1,7,8,8aalpha-tetrahydro-6H-2-benzopyran-6-one;NCGC00380255-01_C21H27ClO5_6H-2-Benzopyran-6-one, 8-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl-, (7R,8R,8aR)-	394.154702	3.823600000000003	positive	nihnp	pluskal_nih_09P_G10_id
JACNBJFTXZEQNC-YXFPCCPDSA-N	JACNBJFTXZEQNC	CC=CC=CC(O)=C1C(O)=C(C)C(=O)C2(C)OC(=O)C(C)(NC(=O)C=CC(=O)O)C12	C/C=C/C=C/C(O)=C1\C(O)=C(C)C(=O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12	NCGC00380250-01_C21H23NO8_(2E)-4-({(3S,3aR,4E,7aS)-7-Hydroxy-4-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-3,6,7a-trimethyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydro-1-benzofuran-3-yl}amino)-4-oxo-2-butenoic acid	NCGC00380250-01_C21H23NO8_(2E)-4-({(3S,3aR,4E,7aS)-7-Hydroxy-4-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-3,6,7a-trimethyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydro-1-benzofuran-3-yl}amino)-4-oxo-2-butenoic acid;664987-12-6;NCGC00380250-01;(E)-4-[[(3S,3aR,4E,7aS)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3aH-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid	417.142367	1.7929000000000002	negative	nihnp	pluskal_nih_09P_G10_id
YSOBQIMODQOGKQ-HOZAMIDDSA-N	YSOBQIMODQOGKQ	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(C)=O)=CC(O)C12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(C)=O)=C[C@H](O)[C@H]12	Daphylloside	Daphylloside;14260-99-2;ASPERULOSIDIC ACID METHYL ESTER;methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyra;(1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester;SCHEMBL9057631;CHEMBL3937733;ASPERULOSIDICACIDMETHYLESTER;CHEBI:182720;HY-N6245;AKOS032962362;NCGC00380265-01;CS-0032780;(E)-3-(4-Methoxy-3-(propionyloxy)phenyl)-2-methylacrylic acid;NCGC00380265-01_C19H26O12_Cyclopenta[c]pyran-4-carboxylic acid, 7-[(acetyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-, methyl ester, (1S,4aS,5S,7aS)-	446.142426	-2.6874999999999982	both	nihnp	pluskal_nih_09P_G10_id
LYJZPTUVRHPVNB-WRZQMYAXSA-N	LYJZPTUVRHPVNB	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380271-01	NCGC00380271-01;NCGC00380271-01_C24H40O11_2-Cyclohexen-1-one, 3,5,5-trimethyl-4-[3-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]butyl]-	504.257062	-1.0035999999999972	both	nihnp	pluskal_nih_09P_G10_id
OZIPFYKAIOOVEJ-ODWUMMNUSA-N	OZIPFYKAIOOVEJ	CCC=CCCOC1OC(CO)C(O)C(O)C1O	CC/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(z)-3-hexenyl beta-d-glucopyranoside	(z)-3-hexenyl beta-d-glucopyranoside;95632-87-4;(Z)-3-Hexen-1-yl b-D-glucopyranoside;cis-3-hexenol glucoside;CHEMBL3609350;CHEBI:182449;DTXSID201345635;(2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00380275-01;NCGC00380275-01_C12H22O6_beta-D-Glucopyranoside, (3Z)-3-hexen-1-yl;(2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol	262.141638	-0.8408	negative	nihnp	pluskal_nih_09P_G11_id
FSLWKIHHQUNBQK-BGTRDHLMSA-N	FSLWKIHHQUNBQK	C=C1CCC2C(C)(C=O)CCCC2(C)C1CCC(C)=CCO	C=C1CCC2[C@@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO	MEGxp0_000270	MEGxp0_000270;ACon1_000621;NCGC00168904-01;NCGC00168904-03;NCGC00168904-03_C20H32O2_1-Naphthalenecarboxaldehyde, decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1S,4aR,5S)-	304.24023	4.683000000000005	missing	nihnp	pluskal_nih_09P_G11_id
IIJLVJMZYPZQLW-MZVUKIKXSA-N	IIJLVJMZYPZQLW	COC(=O)C12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12	COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12	NCGC00380281-01	NCGC00380281-01;methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate;NCGC00380281-01_C21H30O4_4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, methyl ester, (4aR)-	346.214409	3.3155500000000027	negative	nihnp	pluskal_nih_09P_G11_id
SBGBAZQAEOWGFT-UHFFFAOYSA-N	SBGBAZQAEOWGFT	COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC	COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC	Myricanol	"Myricanol;16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol;""Tricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,15-triol, 16,17-dimethoxy-, (R)-; (9R)-16,17-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,15-triol"";SCHEMBL21693006;CHEBI:182077;MFCD00210533;AKOS032948796;(+/-)-Myricanol, (HPLC), 95%;NCGC00380288-01;A905456;(9R)-16,17-dimethoxytricyclo[12.3.1.1^{2,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol;68510-47-4;NCGC00380288-01_C21H26O5_Tricyclo[12.3.1.1~2,6~]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,15-triol, 16,17-dimethoxy-;Tricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,15-triol,16,17-dimethoxy-, (9R)-"	358.178024	1.4628199999999998	negative	nihnp	pluskal_nih_09P_G11_id
SMUMBCREXHTKFN-VZOUQOBNSA-N	SMUMBCREXHTKFN	CC1OC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	hydrangeifolin I	hydrangeifolin I;CHEMBL511744;Benzyl alcohol beta-D-rutinoside;ACon1_002472;NCGC00169814-01;NCGC00169814-02;BRD-K77144086-001-01-4;benzyl 6-O-alpha-l-rhamnopyranosyl-beta-d-glucopyranoside;NCGC00169814-02_C19H28O10_Benzyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	416.168247	-2.199809999999997	negative	nihnp	pluskal_nih_09P_G11_id
LAJXCUNOQSHRJO-DDAXAKGKSA-N	LAJXCUNOQSHRJO	CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)OC=CC(C)(O)C1=O	C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O	CYTOCHALASINE	CYTOCHALASINE;NCGC00380287-01_C28H33NO7_(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione;Spectrum2_001240;SPBio_001120;36011-19-5;NCI60_001432;(1Z,4S,6R,7Z,111S,14S,14aS,15S,15aR,16aS)-14-benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,4,14,14a,15,15a,16a,16b-octahydro-[1,3]dioxacyclotrideca[4,5-d]oxireno[2,3-f]isoindole-5,10,12(6H,13H)-trione	495.225702	3.034190000000001	positive	nihnp	pluskal_nih_09P_G11_id
HVNSMSNIQCASPS-KSSYOAMNSA-N	HVNSMSNIQCASPS	CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6O)C5(C)C4CCC3(C)C1(O)C2C	CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C4CCC3(C)C1(O)C2C	CHEBI:181065	CHEBI:181065;NCGC00380289-01;NCGC00380289-01_C32H50O9_beta-D-Xylopyranoside, 3,17-dihydroxyspirost-5-en-1-yl;(2S,3R,4S,5R)-2-(8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxane-3,4,5-triol	578.345483	2.2628999999999992	negative	nihnp	pluskal_nih_09P_G11_id
MUEUOXPTUMGVJS-VOSOKIIWSA-N	MUEUOXPTUMGVJS	COC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	NCGC00380273-01	NCGC00380273-01;NCGC00380273-01_C43H66O16_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi)-3-(beta-D-glucopyranuronosyloxy)-30-methoxy-28,30-dioxoolean-12-en-28-yl]-	838.435086	1.5617000000000028	both	nihnp	pluskal_nih_09P_G11_id
CBQJSKKFNMDLON-UHFFFAOYSA-N	CBQJSKKFNMDLON	CC(=O)NC(Cc1ccccc1)C(=O)O	CC(=O)NC(Cc1ccccc1)C(=O)O	N-Acetyl-DL-phenylalanine	N-Acetyl-DL-phenylalanine;2901-75-9;Afalanine;N-Acetylphenylalanine;Ac-DL-Phe-OH;2-acetamido-3-phenylpropanoic acid;N-Acetyl-D,L-phenylalanine;2901-61-3;Afalanine [INN];Afalanina;Afalaninum;DL-N-Acetyl-3-phenylalanine;DL-Phenylalanine, N-acetyl-;N-Acetyl-3-phenyl-DL-alanine;DL-2-Acetamido-3-phenylpropionic acid;acetylphenylalanine;Alanine, N-acetyl-3-phenyl-, DL-;2-(acetylamino)-3-phenylpropanoic acid;NSC-43242;FFW2NGO18S;N-acetylphenylalanine, dl-;DTXSID3045697;CHEBI:21626;NCGC00042134-02;DTXCID1025697;2-acetamido-3-phenyl-propanoic acid;Afalaninum [INN-Latin];Afalanina [INN-Spanish];N-Acetylphenylalanine #;CAS-2901-75-9;EINECS 220-793-9;UNII-FFW2NGO18S;NSC 43242;MFCD00002664;MFCD00063158;NSC-45699;NSC-523830;Acetyl DL-phenylalanine;Spectrum_000412;Maybridge1_002347;Spectrum2_001352;Spectrum4_000532;Oprea1_322011;Oprea1_841002;KBioGR_001163;KBioSS_000892;MLS000060711;DivK1c_000395;DivK1c_001099;SCHEMBL158612;SPBio_001563;CHEMBL134570;HMS501D17;HMS548C15;KBio1_000395;KBio2_000892;KBio2_003460;KBio2_006028;NINDS_000395;HMS2267C06;HMS3886K19;HY-B1086;NSC43242;NSC45699;Tox21_110975;2-Benzyl-4-oxo-3-azapentanoic acid;CCG-39290;MFCD00063157;NSC523830;s5303;STK068257;AKOS000133154;AKOS016352117;Tox21_110975_1;AB02529;CS-4653;CDS1_000059;IDI1_000395;N-ACETYLPHENYLALANINE, (+/-)-;NCGC00042134-04;NCGC00042134-05;NCGC00168351-01;AC-24140;AS-12252;SMR000066397;SY018098;SY040647;DB-045127;DB-047503;EU-0046868;FT-0629839;FT-0634542;FT-0651680;FT-0658752;D88538;EN300-933103;A819719;A819720;SR-01000602417;SR-01000602417-3;W-107013;BRD-A66443329-001-05-3;Q27109408;NCGC00042134-05_C11H13NO3_N-Acetylphenylalanine	207.089543	0.7636899999999998	negative	nihnp	pluskal_nih_09P_G12_id
IOYVXXQKVQKQIG-ZJPTYJIISA-N	IOYVXXQKVQKQIG	CC(C)=C1CCC23COC(C2)C(O)(C(=O)O)CCC13	CC(C)=C1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CCC13	MEGxm0_000049	MEGxm0_000049;ACon0_000333;ACon1_002363;NCGC00169916-01;NCGC00169916-02;(1S,8R,9R)-8-hydroxy-4-(propan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;NCGC00169916-02_C15H22O4_1H-3,9a-Methanocyclopent[c]oxocin-4-carboxylic acid, octahydro-4-hydroxy-7-(1-methylethylidene)-, (3R,4R,9aS)-	266.151809	2.1176	missing	nihnp	pluskal_nih_09P_G12_id
QUOZWMJFTQUXON-UXXRCYHCSA-N	QUOZWMJFTQUXON	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C(C)=O)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1	Androsin	Androsin;531-28-2;1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone;glucoacetovanillone;CHEMBL481234;MEGxp0_001242;SCHEMBL8977518;ACon1_001064;DTXSID50967619;HY-N1399;AKOS037514546;4-Acetyl-2-methoxyphenyl hexopyranoside;NCGC00169712-01;NCGC00169712-02;AC-34110;MS-24910;CS-0016817;E80551;BRD-K68073155-001-01-2;Ethanone, 1-(4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)-;NCGC00169712-02_C15H20O8_4-Acetyl-2-methoxyphenyl beta-D-glucopyranoside	328.115818	-1.9030299999999976	negative	nihnp	pluskal_nih_09P_G12_id
BIHIEAXOTSXYAE-NAGHFMSUSA-N	BIHIEAXOTSXYAE	C=C1C(=O)OC2CC(C)=CC(=O)C=C(C)C(OC(=O)C(C)=CC)C(O)C12	C=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12	NCGC00380290-01	NCGC00380290-01;NCGC00380290-01_C20H24O6_2-Butenoic acid, 2-methyl-, (3aR,4R,5R,6E,9Z,11aR)-2,3,3a,4,5,8,11,11a-octahydro-4-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca[b]furan-5-yl ester, (2Z)-	360.157288	2.1884999999999994	negative	nihnp	pluskal_nih_09P_G12_id
NEMKJBVVPNFVCU-VDVULAQNSA-N	NEMKJBVVPNFVCU	CC(=O)NC(C(=O)OC1CCC(C)(C)C2CCC3=C(COC3=O)C12C)C(C)C	CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C	MEGxm0_000257	MEGxm0_000257;ACon0_000430;ACon1_001655;NCGC00180281-01;NCGC00180281-02;BRD-K59699535-001-01-6;NCGC00180281-02_C22H33NO5_D-Valine, N-acetyl-, (5aS,9S,9aS)-1,3,4,5,5a,6,7,8,9,9a-decahydro-6,6,9a-trimethyl-3-oxonaphtho[1,2-c]furan-9-yl ester	391.235873	3.148600000000001	both	nihnp	pluskal_nih_09P_G12_id
HXJGKPQYSSUARF-LWGJPETJSA-N	HXJGKPQYSSUARF	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CCC3(C(C)(C)O)OC(=O)CCC13C)O2	COc1c2C(=O)OCc2c(C)c2c1C[C@H]1[C@](C)(CCC3(C(C)(C)O)OC(=O)CC[C@]13C)O2	NCGC00347535-02	NCGC00347535-02;NCGC00347535-02_C25H32O7_Furo[3,4-i]pyrano[3,2-a]xanthene-3,11-dione, 1,2,4a,5,6,6a,9,13,13a,13b-decahydro-4a-(1-hydroxy-1-methylethyl)-12-methoxy-6a,8,13b-trimethyl-, (6aS,13aR,13bR)-	444.214803	2.4869600000000007	positive	nihnp	pluskal_nih_09P_G12_id
YNPOIPFNQJKGQJ-SALKWGHLSA-N	YNPOIPFNQJKGQJ	CC(COC1OC(COC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O)C1(O)COC(=O)C1	CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2cc(O)c(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1	[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;MEGxp0_002017;ACon1_000668;CHEBI:183876;NCGC00169476-01;NCGC00169476-02;NCGC00169476-02_C22H28O12_2(3H)-Furanone, 4-[2-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-1-methylethyl]dihydro-4-hydroxy-	484.158076	-2.1870299999999983	both	nihnp	pluskal_nih_09P_G12_id
ZIAXNZCTODBCKW-WCIBSUBMSA-N	ZIAXNZCTODBCKW	CC=CNC(=O)C1NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(=O)C(C)CC)Cc2cc(c(O)cc2)-c2c3NC(=O)C(O)(c3ccc2)C1O	C/C=C\NC(=O)C1NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(=O)C(C)CC)Cc2cc(c(O)cc2)-c2c3NC(=O)C(O)(c3ccc2)C1O	NCGC00380296-01	NCGC00380296-01;NCGC00380296-01_C33H38N6O10_15-(2-Amino-2-oxoethyl)-10,11,23-trihydroxy-18-[(3-methyl-2-oxopentanoyl)amino]-9,14,17-trioxo-N-[(1Z)-1-propen-1-yl]-8,13,16-triazatetracyclo[18.3.1.0~2,7~.0~6,10~]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide	678.264941	-2.6217599999999908	both	nihnp	pluskal_nih_09P_G12_id
RGLPHKBIBOUYQQ-UHFFFAOYSA-N	RGLPHKBIBOUYQQ	CC(=O)OC1CC(=O)C2(C)C3CC4=C(OC(C)CC4=O)OC3(C)CCC2C1(C)C	CC(=O)OC1CC(=O)C2(C)C3CC4=C(OC(C)CC4=O)OC3(C)CCC2C1(C)C	NCGC00381063-01	NCGC00381063-01;NCGC00381063-01_C23H32O6_2H,9H-Naphtho[2,1-b]pyrano[3,2-e]pyran-1,11(5H,10H)-dione, 3-(acetyloxy)-3,4,4a,6,6a,12,12a,12b-octahydro-4,4,6a,9,12b-pentamethyl-	404.219889	3.7181000000000015	positive	nihnp	pluskal_nih_10P_A2_id
DOVSRUBRIYLZCI-BASLNEPJSA-N	DOVSRUBRIYLZCI	COc1cc(OC)c(C(=O)OC2C(O)C(CO)OC2n2ccc(=O)[nH]c2=O)c(C)c1	COc1cc(OC)c(C(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)c(C)c1	Kioukasin E	Kioukasin E;NCGC00347832-02;NCGC00347832-02_C19H22N2O9_Uridine, 2'-(2,4-dimethoxy-6-methylbenzoate)	422.13253	0.1039599999999998	negative	nihnp	pluskal_nih_10P_A2_id
QNFWPNYXMSTZBB-UPZSWZDZSA-N	QNFWPNYXMSTZBB	CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)CC3(C)OC3CC12C	CC(=O)O[C@H]1C[C@@](O)(C(C)C)C2[C@@H](OC(=O)c3ccc(O)cc3)C[C@@]3(C)O[C@H]3C[C@]21C	NCGC00381060-01	NCGC00381060-01;NCGC00381060-01_C24H32O7_Benzoic acid, 4-hydroxy-, (1aS,2aR,3S,5R,6S,7aR)-3-(acetyloxy)decahydro-5-hydroxy-2a,7a-dimethyl-5-(1-methylethyl)azuleno[5,6-b]oxiren-6-yl ester	432.214803	2.6967800000000013	negative	nihnp	pluskal_nih_10P_A2_id
JNZBACSLMIGXCA-UHFFFAOYSA-N	JNZBACSLMIGXCA	C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C	C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C	NCGC00381066-01	NCGC00381066-01;NCGC00381066-01_C26H38O8_1H-Naphtho[1,2-c]pyran-7-propanoic acid, dodecahydro-8-(1-hydroxy-1-methylethyl)-3-(methoxycarbonyl)-3,4a,7,10a-tetramethyl-5-methylene-1,4-dioxo-	478.256668	3.300900000000002	negative	nihnp	pluskal_nih_10P_A2_id
VKEAHNPKYMHYJJ-UHFFFAOYSA-N	VKEAHNPKYMHYJJ	C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12	C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12	NCGC00381062-01_C32H36N4O2_8a,16a-Bis(2-methyl-3-buten-2-yl)-5a,8,8a,13,13a,15a,16,16a-octahydroindolo[3''',2''':4'',5'']pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-7,15(5H,7aH)-dione	NCGC00381062-01_C32H36N4O2_8a,16a-Bis(2-methyl-3-buten-2-yl)-5a,8,8a,13,13a,15a,16,16a-octahydroindolo[3''',2''':4'',5'']pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-7,15(5H,7aH)-dione;HB3758;NCGC00381062-01;12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione	508.283826	4.134760000000003	positive	nihnp	pluskal_nih_10P_A2_id
FFVWTCUZUPVJAB-UHFFFAOYSA-N	FFVWTCUZUPVJAB	CCC(C)C1NC(=O)C2C(C)CCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	CCC(C)C1NC(=O)C2C(C)CCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	NCGC00381061-01	NCGC00381061-01;NCGC00381061-01_C30H51N5O9_Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, 16-(2,3-dihydroxypropyl)dodecahydro-5,8,9,21-tetramethyl-6-(1-methylethyl)-3-(1-methylpropyl)-	625.368678	-0.740799999999991	both	nihnp	pluskal_nih_10P_A2_id
NZNSTOHSZZLSNP-UHFFFAOYSA-N	NZNSTOHSZZLSNP	CC1NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC1=O	CC1NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC1=O	3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone	3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone;ACon1_001513;CHEBI:191006;1354514-75-2;NCGC00180427-03;NCGC00180427-03_C41H56N8O7_1,4,7,10,13,16,19-Heptaazacyclotricosane-2,5,8,11,14,17,20-heptone, 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-bis(1-methylethyl)-12-(1-phenylethyl)-	772.427196	1.1468600000000089	both	nihnp	pluskal_nih_10P_A2_id
JYHXDMQYXCMDPF-UHFFFAOYSA-N	JYHXDMQYXCMDPF	CC(C)CC1NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC1=O	CC(C)CC1NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC1=O	NCGC00347837-02	NCGC00347837-02;3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9-(2-methylpropyl)-12-(1-phenylethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone;NCGC00347837-02_C42H58N8O7_1,4,7,10,13,16,19-Heptaazacyclotricosane-2,5,8,11,14,17,20-heptone, 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-(1-methylethyl)-9-(2-methylpropyl)-12-(1-phenylethyl)-	786.442846	1.5369600000000074	both	nihnp	pluskal_nih_10P_A2_id
AUFWENFXRHUNPX-MQQKCMAXSA-N	AUFWENFXRHUNPX	CC=CC=CC(CC(=O)O)Nc1ccc(C=O)cc1	C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1	NCGC00381082-01	NCGC00381082-01;NCGC00381082-01_C15H17NO3_4,6-Octadienoic acid, 3-[(4-formylphenyl)amino]-, (4E,6E)-	259.120843	2.451280000000001	both	nihnp	pluskal_nih_10P_A3_id
LKOCXGZSSYQSLN-UHFFFAOYSA-N	LKOCXGZSSYQSLN	CC(C)(O)C1=CCC23COC(C2)C(O)(C(=O)O)CCC13	CC(C)(O)C1=CCC23COC(C2)C(O)(C(=O)O)CCC13	MEGxm0_000328	MEGxm0_000328;ACon0_000423;ACon1_002256;CHEBI:182443;NCGC00170013-01;NCGC00170013-03;NCGC00170013-02!;BRD-A83978454-001-01-3;8-Hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid;NCGC00170013-03_C15H22O5_1H-3,9a-Methanocyclopent[c]oxocin-4-carboxylic acid, 3,4,5,6,6a,9-hexahydro-4-hydroxy-7-(1-hydroxy-1-methylethyl)-	282.146724	1.0883999999999998	negative	nihnp	pluskal_nih_10P_A3_id
VDRDRMCAECTSGB-UHFFFAOYSA-N	VDRDRMCAECTSGB	CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O	CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O	4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid	4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid;CHEBI:182678;NCGC00381076-01;NCGC00381076-01_C17H23NO7_4-[(2-{[(2-Ethyl-2,3-dihydroxybutanoyl)oxy]methyl}phenyl)amino]-4-oxobutanoic acid	353.147452	0.61968	both	nihnp	pluskal_nih_10P_A3_id
GNMYZMZOACOUID-ZZQZINJVSA-N	GNMYZMZOACOUID	CCCC=CC=CCCc1cc(O)c(C2OC(CO)C(O)C(O)C2O)c(O)c1C(=O)OC	CCC/C=C\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC	NCGC00381073-01	NCGC00381073-01;methyl 2,4-dihydroxy-6-[(3Z,5Z)-nona-3,5-dienyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate;NCGC00381073-01_C23H32O9_D-Glucitol, 1,5-anhydro-1-C-[2,6-dihydroxy-3-(methoxycarbonyl)-4-[(3Z,5Z)-3,5-nonadien-1-yl]phenyl]-, (1S)-	452.204633	0.1554499999999996	negative	nihnp	pluskal_nih_10P_A3_id
PUNXZEDIXYLVKL-GXDHUFHOSA-N	PUNXZEDIXYLVKL	C=C1C2(CCC(=O)OC2(C)C)CC(OC(=O)C(C)=CC)C2(C)C13OC14C(=O)OC(C)(C(=O)C12C(=O)OC4C)C3OC(C)=O	C=C1C2(CCC(=O)OC2(C)C)CC(OC(=O)/C(C)=C/C)C2(C)C13OC14C(=O)OC(C)(C(=O)C12C(=O)OC4C)C3OC(C)=O	NCGC00381084-01	NCGC00381084-01;NCGC00381084-01_C31H36O12_8'-Acetoxy-2,2,2',9',13'-pentamethyl-6'-methylene-6,11',15',16'-tetraoxodihydro-4H-spiro[pyran-3,5'-[10,14,17]trioxapentacyclo[7.6.1.1~7,12~.0~1,12~.0~2,7~]heptadecan]-3'-yl (2E)-2-methyl-2-butenoate	600.220677	2.201999999999999	negative	nihnp	pluskal_nih_10P_A3_id
XMIDHJQDTWKJIZ-ZEMGKMIXSA-N	XMIDHJQDTWKJIZ	CC1(C=O)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(C=O)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1	CHEBI:181990	CHEBI:181990;NCGC00381089-01;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bR,9R,10R,11S,12aR)-2-formyl-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bR,9R,10R,11S,12aR)-2-ormyl-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;NCGC00381089-01_C41H64O15_1-O-[(2beta,3beta,5xi,9xi,18xi)-2,23-Dihydroxy-28,29-dioxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-beta-D-glucopyranose	796.424521	0.0776000000000034	both	nihnp	pluskal_nih_10P_A3_id
KHQMXKRETWUVJU-XCXJUXRBSA-N	KHQMXKRETWUVJU	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5C(=O)CC5=C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)CC5=C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O	NCGC00381086-01	NCGC00381086-01;NCGC00381086-01_C47H74O17_	910.492601	1.6944000000000032	missing	nihnp	pluskal_nih_10P_A3_id
RTQZACYXEASSEF-FTOGDFEBSA-N	RTQZACYXEASSEF	CC1OC(OC2C(C)OC(OC3C(O)C(OC4(CO)OC(CO)C(O)C4OC(=O)C=Cc4ccc(O)cc4)OC(CO)C3OC(=O)C=Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O	Quillajaside A	Quillajaside A;NCGC00381088-01;NCGC00381088-01_C42H54O23_alpha-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-fructofuranosyl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-	926.305588	-4.7864399999999785	both	nihnp	pluskal_nih_10P_A3_id
WUUGFSXJNOTRMR-UHFFFAOYSA-N	WUUGFSXJNOTRMR	CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O	CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O	2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol	2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol;2457-81-0;beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-;53458-29-0;5'-CH3S-xyloA;(+/-)-p-ethoxybenzoin;NSC-335422;.beta.-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-;9-(5-s-methyl-5-thiopentofuranosyl)-9h-purin-6-amine;Adenosine + C2H5S;SCHEMBL890628;DTXSID70862955;CHEBI:180963;9-(5'-Deoxy-5'-(methylthio)-beta-D-xylofuranosyl)-adenine;NSC166536;NSC166540;NSC208835;NSC335422;AKOS024285973;NSC-166536;NSC-166540;NSC-208835;NCGC00263645-01;NCGC00263645-02;5'-Deoxy-5'-(methylthio)adenosine, 97%;FT-0665839;2-(6-aminopurin-9-yl)-5-(methylsulanylmethyl)oxolane-3,4-diol;(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol;53458-31-4;NCGC00263645-02_C11H15N5O3S_	297.08956	-1.4183299999999996	both	nihnp	pluskal_nih_10P_A4_id
JAFYVMQCMOZABG-TVKJYDDYSA-N	JAFYVMQCMOZABG	CC(=O)c1c(C)cccc1OC1OC(CO)C(O)C(O)C1O	CC(=O)c1c(C)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Juniperoside III	Juniperoside III;CHEBI:181970;NCGC00381090-01;NCGC00381090-01_C15H20O7_2-Acetyl-3-methylphenyl beta-D-glucopyranoside;1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone	312.120903	-1.1955100000000003	negative	nihnp	pluskal_nih_10P_A4_id
GXLXFBBEKMNRQK-TVKJYDDYSA-N	GXLXFBBEKMNRQK	CC(=O)c1c(OC2OC(CO)C(O)C(O)C2O)cc(O)cc1C	CC(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1C	NCGC00381092-01	NCGC00381092-01;NCGC00381092-01_C15H20O8_2-Acetyl-5-hydroxy-3-methylphenyl beta-D-glucopyranoside	328.115818	-1.95232	missing	nihnp	pluskal_nih_10P_A4_id
PASZRDILCDRSOZ-UHFFFAOYSA-N	PASZRDILCDRSOZ	COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1	COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1	1,7-Bis(4-hydroxyphenyl)-5-methoxy-3-heptanone	1,7-Bis(4-hydroxyphenyl)-5-methoxy-3-heptanone;1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one;DTXSID30904608;CHEBI:181115;NCGC00381091-01;NCGC00381091-01_C20H24O4_1,7-Bis(4-hydroxyphenyl)-5-methoxy-3-heptanone	328.167459	2.603160000000001	negative	nihnp	pluskal_nih_10P_A4_id
JECOCDKQCZSANH-RFKAOMIISA-N	JECOCDKQCZSANH	C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CCC(C)=CCO	C=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\CO	CHEBI:182699	CHEBI:182699;NCGC00381095-01;(2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00381095-01_C26H44O8_7-Hydroxy-4-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-4a,8,8-trimethyl-3-methylenedecahydro-2-naphthalenyl beta-D-mannopyranoside	484.303618	1.2697999999999992	both	nihnp	pluskal_nih_10P_A4_id
XBTCTDQFKYYTLT-JPNAWLBCSA-N	XBTCTDQFKYYTLT	COc1c(O)cc(C(OC2OC(CO)C(O)C(O)C2O)C(CO)Oc2c(OC)cc(C=CCO)cc2)cc1	COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1	CHEBI:182258	CHEBI:182258;NCGC00381098-01;(2R,3R,4S,5S,6R)-2-[3-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00381098-01_C26H34O12_3-Hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-{4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy}propyl beta-D-glucopyranoside	538.205027	-2.246659999999996	both	nihnp	pluskal_nih_10P_A4_id
CFAJIMXUZRPYDP-GHCUZIKHSA-N	CFAJIMXUZRPYDP	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1	NCGC00347421-02	NCGC00347421-02;NCGC00347421-02_C35H54O10_Olean-12-ene-23,28-dioic acid, 16-hydroxy-3-(beta-D-xylopyranosyloxy)-, (3beta,5xi,9xi,16alpha)-	634.371698	3.732400000000001	negative	nihnp	pluskal_nih_10P_A4_id
DVFXEUYOOYUTOA-DYCWBZJYSA-N	DVFXEUYOOYUTOA	COC1CC(OC2CCC3(C)C(CCC45OC46CC=C(C4=CC(=O)OC4)C6(C)CCC35)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	MEGxp0_001096	MEGxp0_001096;ACon0_001051;ACon1_000968;NCGC00169803-01;NCGC00169803-03;NCGC00169803-03_C42H62O17_Carda-16,20(22)-dienolide, 8,14-epoxy-3-[[O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-, (3beta,5beta,8xi,9xi,14xi)-	838.398701	-0.1315999999999935	both	nihnp	pluskal_nih_10P_A4_id
MQVIVQPBSOYUPI-UHFFFAOYSA-N	MQVIVQPBSOYUPI	C=C(C(=O)O)C1CC(O)C2(C)CCCC(C)(O)C2C1	C=C(C(=O)O)C1CC(O)C2(C)CCCC(C)(O)C2C1	NCGC00381105-01	NCGC00381105-01;NCGC00381105-01_C15H24O4_2-(4,8-Dihydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid	268.167459	1.9555	missing	nihnp	pluskal_nih_10P_A5_id
BYCOQXVBFQHWPL-NSCUHMNNSA-N	BYCOQXVBFQHWPL	CC=CC(O)C1OC(=O)CC1Nc1ccc(C(=O)O)cc1	C/C=C/C(O)C1OC(=O)CC1Nc1ccc(C(=O)O)cc1	NCGC00381099-01	NCGC00381099-01;4-[[2-[(E)-1-hydroxybut-2-enyl]-5-oxooxolan-3-yl]amino]benzoic acid;NCGC00381099-01_C15H17NO5_Benzoic acid, 4-[[tetrahydro-2-[(2E)-1-hydroxy-2-buten-1-yl]-5-oxo-3-furanyl]amino]-	291.110673	0.98248	negative	nihnp	pluskal_nih_10P_A5_id
FDLLEBFMOIHMNM-UHFFFAOYSA-N	FDLLEBFMOIHMNM	C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(=C)CC2OC(=O)C(=C)C12	C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(=C)CC2OC(=O)C(=C)C12	4,15-Isoatriplicolide methylacrylate	4,15-Isoatriplicolide methylacrylate;NCGC00381113-01;11-METHYL-2,7-DIMETHYLIDENE-6,12-DIOXO-5,14-DIOXATRICYCLO[9.2.1.0?,?]TETRADEC-1(13)-EN-9-YL 2-METHYLPROP-2-ENOATE;NCGC00381113-01_C19H20O6_11-Methyl-2,7-bis(methylene)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradec-1(13)-en-9-yl methacrylate	344.125988	2.164	missing	nihnp	pluskal_nih_10P_A5_id
FUSHLLXGTXLRMJ-UHFFFAOYSA-N	FUSHLLXGTXLRMJ	CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1OC(C)=O	CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1OC(C)=O	NCGC00381108-01	NCGC00381108-01;(2-acetyloxy-3,6-diphenylcyclohexyl) acetate;NCGC00381108-01_C22H24O4_1,2-Cyclohexanediol, 3,6-diphenyl-, diacetate	352.167459	4.101780000000003	missing	nihnp	pluskal_nih_10P_A5_id
YHEIGYJZSXWHJB-MKICQXMISA-N	YHEIGYJZSXWHJB	CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)C=CC=CC(O)C(C)O	CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O	CHEBI:181592	CHEBI:181592;NCGC00381111-01;1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide;N-[1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2E,4E)-6,7-dihydroxyocta-2,4-dienoyl]-N-methylpyrrolidine-2-carboxamide;NCGC00381111-01_C23H38N4O6_1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N~2~-methylalaninamide	466.279135	-0.3532999999999959	both	nihnp	pluskal_nih_10P_A5_id
VUGMGEQWBOCMAV-QLEKUEJFSA-N	VUGMGEQWBOCMAV	CC(=CCCC(C)(C)O)CCOC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:182367	CHEBI:182367;NCGC00381101-01;(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol;NCGC00381101-01_C22H40O11_(3E)-7-Hydroxy-3,7-dimethyl-3-octen-1-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	480.257062	-1.4577999999999975	negative	nihnp	pluskal_nih_10P_A5_id
RWXIFXNRCLMQCD-FGRCLSQZSA-N	RWXIFXNRCLMQCD	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	CHEBI:182139	CHEBI:182139;NCGC00381107-01;(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00381107-01_C42H72O13_beta-D-Glucopyranoside, (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-	784.497292	2.149000000000002	negative	nihnp	pluskal_nih_10P_A5_id
WOXFKHSZHQXBRF-FTRRJRRLSA-N	WOXFKHSZHQXBRF	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O	CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O	CHEBI:182260	CHEBI:182260;NCGC00381102-01;NCGC00381102-01_C52H82O22_;6-[[(3S,6aR,6bS,8aR,12aS,14bR)-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	1058.529774	-0.6663999999999912	negative	nihnp	pluskal_nih_10P_A5_id
MPUKHERSKPLKHP-UHFFFAOYSA-N	MPUKHERSKPLKHP	CC(=O)CC1CCC(C(C)C(=O)OCC(O)CO)O1	CC(=O)CC1CCC(C(C)C(=O)OCC(O)CO)O1	CHEBI:182559	CHEBI:182559;NCGC00381119-01;2,3-dihydroxypropyl 2-[5-(2-oxopropyl)oxolan-2-yl]propanoate;NCGC00381119-01_C13H22O6_2-Furanacetic acid, tetrahydro-alpha-methyl-5-(2-oxopropyl)-, 2,3-dihydroxypropyl ester	274.141638	0.0455999999999999	positive	nihnp	pluskal_nih_10P_A6_id
RMFZYEBIQCUWPE-UHFFFAOYSA-N	RMFZYEBIQCUWPE	C=C(C)C1CCC(C)C12CC(O)C1(C)OC1C2OC(=O)C(N)CCC(=O)O	C=C(C)C1CCC(C)C12CC(O)C1(C)OC1C2OC(=O)C(N)CCC(=O)O	NCGC00381118-01	NCGC00381118-01;4-amino-5-(5-hydroxy-2',6-dimethyl-5'-prop-1-en-2-ylspiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclopentane]-2-yl)oxy-5-oxopentanoic acid;NCGC00381118-01_C20H31NO6_Glutamic acid, 1-[5'-hydroxy-2,6'-dimethyl-5-(1-methylethenyl)spiro[cyclopentane-1,3'-[7]oxabicyclo[4.1.0]heptan]-2'-yl] ester	381.215138	1.6209999999999998	positive	nihnp	pluskal_nih_10P_A6_id
CHRIGVPNNGMWMG-IMBWSVPGSA-N	CHRIGVPNNGMWMG	CC(C)(O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(C)(O)C(O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	2,3-Dihydroxy-3-methylbutanoic acid 4-(beta-D-glucopyranosyloxy)benzyl ester	2,3-Dihydroxy-3-methylbutanoic acid 4-(beta-D-glucopyranosyloxy)benzyl ester;SCHEMBL23699003;CHEBI:182240;NCGC00381128-01;[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylbutanoate;NCGC00381128-01_C18H26O10_4-(beta-D-Glucopyranosyloxy)benzyl 2,3-dihydroxy-3-methylbutanoate	402.152597	-2.4768199999999982	negative	nihnp	pluskal_nih_10P_A6_id
ZHECNBLIOXZXBL-TVDJWTRXSA-N	ZHECNBLIOXZXBL	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(=O)N(CCO)Cc3c1O2	C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N(CCO)Cc3c1O2	NCGC00381123-01	NCGC00381123-01;CHEBI:183935;(3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one;(3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-6'-one;NCGC00381123-01_C25H35NO5_Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one, 3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-7-(2-hydroxyethyl)-2',5',5',8'a-tetramethyl-, (2R,2'R,6'R,8a'S)-	429.251523	2.1583500000000004	both	nihnp	pluskal_nih_10P_A6_id
LGVOEFHRKCCZRE-BLHCBFLLSA-N	LGVOEFHRKCCZRE	CC1=CC2(O)C=CC(C)(O)C(O)C(O)C=CC(=O)OC23C(=O)NC(CC(C)C)C3C1C	CC1=CC2(O)/C=C/C(C)(O)C(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C	NCGC00381121-01	NCGC00381121-01;NCGC00381121-01_C23H33NO7_(3E,8E)-5,6,7,9a-Tetrahydroxy-13-isobutyl-7,11,12-trimethyl-5,6,7,9a,12,12a,13,14-octahydrooxacycloundecino[2,3-d]isoindole-2,15-dione	435.225702	0.355	missing	nihnp	pluskal_nih_10P_A6_id
CNYIRYYCTKRCHF-RVDMUPIBSA-N	CNYIRYYCTKRCHF	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)CC2OC(C)(C)OC2C(O)CC1	CC1=CC2/C=C(\C)CCC(O)C3OC(C)(C)OC3CC(=O)OC23C(=O)NC(CC(C)C)C3C1C	CHEBI:182368	CHEBI:182368;NCGC00381131-01;(13E)-10-hydroxy-7,7,13,17,18-pentamethyl-20-(2-methylpropyl)-2,6,8-trioxa-21-azatetracyclo[13.7.0.01,19.05,9]docosa-13,16-diene-3,22-dione;NCGC00381131-01_C27H41NO6_(7E)-11-Hydroxy-3-isobutyl-4,5,8,13,13-pentamethyl-3,3a,4,6a,9,10,11,11a,14a,15-decahydro-1H-[1,3]dioxolo[9,10]oxacyclododecino[2,3-d]isoindole-1,16(2H)-dione	475.293388	3.6525000000000016	positive	nihnp	pluskal_nih_10P_A6_id
ATNAJMVRCNQHAG-AAXSTCLUSA-N	ATNAJMVRCNQHAG	CC1=CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C	CC1=CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1C	NCGC00381125-01	NCGC00381125-01;NCGC00381125-01_C48H78O19_beta-D-Glucopyranose, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3beta,5xi,9xi,13xi,18xi,19xi)-2,3,23-trihydroxy-28-oxours-20-en-28-yl]-	958.51373	-1.0327999999999848	negative	nihnp	pluskal_nih_10P_A6_id
QQUBNLGWFMCUMI-WCMJOSRZSA-N	QQUBNLGWFMCUMI	CC=C(C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(OC9OC(CO)C(O)C(O)C9O)C(C)O8)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(OC9OC(CO)C(O)C(O)C9O)C(C)O8)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	NCGC00381127-01	NCGC00381127-01;NCGC00381127-01_C67H108O25_	1312.717969	4.617800000000016	both	nihnp	pluskal_nih_10P_A6_id
WMCABLVRLBSENI-VOTSOKGWSA-N	WMCABLVRLBSENI	COC(=O)CC(O)CC(O)C=Cc1c(C)ccc2c1C(O)CC(C)C2	COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2	NCGC00381137-01	NCGC00381137-01;NCGC00381137-01_C20H28O5_6-Heptenoic acid, 3,5-dihydroxy-7-(5,6,7,8-tetrahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl)-, methyl ester, (6E)-	348.193674	2.08008	negative	nihnp	pluskal_nih_10P_A7_id
BIGBTKXKWUHWLH-PEGOPYGQSA-N	BIGBTKXKWUHWLH	CCC1OC(=O)C(C)CC(C)C(=O)C(C)=CC(C)C(=O)C=CC1(C)O	CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O	CHEBI:181059	CHEBI:181059;NCGC00381138-01;(7E,11E)-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADECA-7,11-DIENE-2,6,10-TRIONE;NCGC00381138-01_C20H30O5_Oxacyclotetradeca-7,11-diene-2,6,10-trione, 14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-, (7E,11E)-	350.209324	3.011900000000002	positive	nihnp	pluskal_nih_10P_A7_id
ZMIQCOSRPMWYLS-ZZXKWVIFSA-N	ZMIQCOSRPMWYLS	CC=C(C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	C/C=C(\C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	NCGC00381133-01	NCGC00381133-01;NCGC00381133-01_C17H28O12_	424.158076	-3.880099999999997	negative	nihnp	pluskal_nih_10P_A7_id
SGTJQTPUMKGFFZ-UHFFFAOYSA-N	SGTJQTPUMKGFFZ	C=C1C2(C)CC3C4(C)C=CC(=O)OC(C)(C)C4CCC3(C)C1(C(=O)OC)C(=O)C(C)(O)C2=O	C=C1C2(C)CC3C4(C)C=CC(=O)OC(C)(C)C4CCC3(C)C1(C(=O)OC)C(=O)C(C)(O)C2=O	NCGC00381152-01	NCGC00381152-01;NCGC00381152-01_C26H34O7_8,12-Methanocycloocta[3,4]benz[1,2-c]oxepin-8(5H)-carboxylic acid, 3,5a,6,7,7a,9,10,11,12,13,13a,13b-dodecahydro-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylene-3,9,11-trioxo-, methyl ester	458.230453	2.945200000000002	missing	nihnp	pluskal_nih_10P_A7_id
XSMFFOWECZCAFL-UHFFFAOYSA-N	XSMFFOWECZCAFL	COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(CC(C)C)NC21)n1cnc2ccccc2c1=O	COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(CC(C)C)NC21)n1cnc2ccccc2c1=O	NCGC00381141-01	NCGC00381141-01;NCGC00381141-01_C26H28N4O5_1H-Imidazo[1,2-a]indole-9-propanoic acid, 2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-alpha-(4-oxo-3(4H)-quinazolinyl)-, methyl ester	476.20597	2.11525	both	nihnp	pluskal_nih_10P_A7_id
QTKJPFQTRUDUFR-DWLYSLLYSA-N	QTKJPFQTRUDUFR	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O	NCGC00381154-01	NCGC00381154-01;NCGC00381154-01_C27H35ClN2O6_6-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}norleucine	518.218365	4.167100000000002	positive	nihnp	pluskal_nih_10P_A7_id
IHDCTQODJUDCDH-FPYGCLRLSA-N	IHDCTQODJUDCDH	CC=C(C)C(=O)OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	C/C=C(\C)C(=O)OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O	CHEBI:182927	CHEBI:182927;NCGC00381132-01;NCGC00381132-01_C23H38O17_;[6-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate	586.2109	-6.054299999999988	both	nihnp	pluskal_nih_10P_A7_id
QVQZNEIQAZVOQQ-VCRSAMFGSA-N	QVQZNEIQAZVOQQ	CCC(C)C(=O)OC1CC(C)(O)C23OC(C)(C)C(CC(OC(=O)c4ccccc4)C2(COC(C)=O)C1OC(=O)C(C)CC)C3OC(C)=O	CCC(C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(COC(C)=O)[C@H]1OC(=O)C(C)CC)[C@H]3OC(C)=O	CHEMBL4576197	CHEMBL4576197;NCGC00381135-01;NCGC00381135-01_C36H50O12_(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate	674.330227	4.276490000000004	missing	nihnp	pluskal_nih_10P_A7_id
RKWVKFFFOYCNSI-UHFFFAOYSA-N	RKWVKFFFOYCNSI	COC1CC(=O)CCC(C)OC(=O)CC1O	COC1CC(=O)CCC(C)OC(=O)CC1O	CHEBI:182608	CHEBI:182608;NCGC00381162-01;4-HYDROXY-5-METHOXY-10-METHYLOXECANE-2,7-DIONE;NCGC00381162-01_C11H18O5_(4S,5S,10R)-4-Hydroxy-5-methoxy-10-methyl-2,7-oxecanedione	230.115424	0.4370999999999999	missing	nihnp	pluskal_nih_10P_A8_id
FUVVLIGUEPFKDK-UHFFFAOYSA-N	FUVVLIGUEPFKDK	CC1=CCC2C(C)(CO)CCCC2(CO)C1CO	CC1=CCC2C(C)(CO)CCCC2(CO)C1CO	CHEBI:181827	CHEBI:181827;NCGC00381166-01;NCGC00381166-01_C15H26O3_;[5,8a-bis(hydroxymethyl)-2,5-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol	254.188195	1.7222999999999995	both	nihnp	pluskal_nih_10P_A8_id
ISNKGHIHBITAEG-UHFFFAOYSA-N	ISNKGHIHBITAEG	COc1cc2c(C(=O)OC23C(C)=CC(=O)C3O)c(O)c1	COc1cc2c(C(=O)OC23C(C)=CC(=O)C3O)c(O)c1	CHEMBL408995	CHEMBL408995;NCGC00381160-01;NCGC00381160-01_C14H12O6_Spiro[cyclopent-4-ene-1,1'(3'H)-isobenzofuran]-3,3'-dione, 2,4'-dihydroxy-6'-methoxy-5-methyl-	276.063388	-0.3778400000000003	negative	nihnp	pluskal_nih_10P_A8_id
LZDLOICWXKFSMI-UHFFFAOYSA-N	LZDLOICWXKFSMI	COc1c(C2=CC(=O)OC2CC(=O)O)c(O)c(OC)c(-c2ccc(O)cc2)c1	COc1c(C2=CC(=O)OC2CC(=O)O)c(O)c(OC)c(-c2ccc(O)cc2)c1	TERPHENOLIDE	TERPHENOLIDE;CHEMBL1951869;SCHEMBL15899643;NCGC00381155-01;3-(3,4'-Dihydroxy-2,5-dimethoxy-4-biphenylyl)-5-oxo-2,5-dihydrofuran-2-acetic acid;NCGC00381155-01_C20H18O8_2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo-	386.100168	0.2811300000000006	both	nihnp	pluskal_nih_10P_A8_id
HUOHZWBSCYBQDH-UHFFFAOYSA-N	HUOHZWBSCYBQDH	C=C(COC(=O)C(O)C(O)CN)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C	C=C(COC(=O)C(O)C(O)CN)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C	NCGC00381157-01	NCGC00381157-01;NCGC00381157-01_C19H27NO8_2-(4,5-Dihydroxy-7,7a-dimethyl-2-oxo-4,5,6,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-1a(2H)-yl)-2-propen-1-yl 4-amino-2,3-dihydroxybutanoate	397.173667	-1.8190999999999984	missing	nihnp	pluskal_nih_10P_A8_id
GWQSYRUODDDVOT-WEYXYWBQSA-N	GWQSYRUODDDVOT	CC(O)CC=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	CC(O)C/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	1188398-15-3	1188398-15-3;NCGC00381170-01;NCGC00381170-01_C23H32O6_2,4-Octadienoic acid, 7-hydroxy-, 1,3,5,5a,6,7,8,9,9a,9b-decahydro-9b-hydroxy-6,6,9a-trimethyl-1-oxonaphtho[1,2-c]furan-5-yl ester, (2E,4E)-	404.219889	2.8420000000000014	missing	nihnp	pluskal_nih_10P_A8_id
VYXBNIDRQOAAHX-RQADFKIXSA-N	VYXBNIDRQOAAHX	CCC(C)C=C(C)C=CC1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1	CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1	CHEBI:182069	CHEBI:182069;NCGC00381156-01;methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate;methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrouro[2,3-h]isochromene-9-carboxylate;NCGC00381156-01_C24H30O6_Methyl 3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-8-hydroxy-6a,8-dimethyl-6-oxo-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromene-9-carboxylate	414.204239	3.744900000000003	positive	nihnp	pluskal_nih_10P_A8_id
QPOMKOZJVOVZPQ-PNNHMOHXSA-N	QPOMKOZJVOVZPQ	C=C1CCC2C(C)(CO)C(OC3OC(CO)C(O)C(O)C3O)CCC2(C)C1C(=O)CC1=CCOC1=O	C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O	NCGC00381164-01	NCGC00381164-01;NCGC00381164-01_C26H38O10_	510.246497	-0.0050000000000003	both	nihnp	pluskal_nih_10P_A8_id
AHKPCKHDSIQVNI-UHFFFAOYSA-N	AHKPCKHDSIQVNI	O=C1OC(c2ccc(O)cc2)C(O)=C1Cc1ccccc1	O=C1OC(c2ccc(O)cc2)C(O)=C1Cc1ccccc1	CHEBI:183721	CHEBI:183721;NCGC00381179-01;NCGC00381179-01_C17H14O4_;4-benzyl-3-hydroxy-2-(4-hydroxyphenyl)-2H-uran-5-one;3-benzyl-4-hydroxy-5-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one	282.089209	2.4730700000000008	negative	nihnp	pluskal_nih_10P_A9_id
APQFDHZCDLNMLA-APACUCGBSA-N	APQFDHZCDLNMLA	O=C(O)CCc1c(OC2OC(CO)C(O)C(O)C2O)c(O)ccc1	O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1	NCGC00381184-01	NCGC00381184-01;NCGC00381184-01_C15H20O9_	344.110732	-2.391429999999997	negative	nihnp	pluskal_nih_10P_A9_id
CPWPNTRWIIAFEG-UHFFFAOYSA-N	CPWPNTRWIIAFEG	COc1ccc(C2(O)c3c(ccc4c3OC(C)(CCC=C(C)C)C=C4)NC(=O)C2OC)cc1	COc1ccc(C2(O)c3c(ccc4c3OC(C)(CCC=C(C)C)C=C4)NC(=O)C2OC)cc1	SCHEMBL13131862	SCHEMBL13131862;ACon1_000840;NCGC00169307-01;NCGC00169307-02;NCGC00169307-02_C27H31NO5_8H-Pyrano[2,3-f]quinolin-8-one, 2,7,9,10-tetrahydro-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methyl-3-penten-1-yl)-, (2S,9R,10R)-	449.220223	3.3393400000000018	positive	nihnp	pluskal_nih_10P_A9_id
MTVNXTIKSNTFEN-UHFFFAOYSA-N	MTVNXTIKSNTFEN	C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2c1cc1C=CC(C)(C)Oc1c2	C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2c1cc1C=CC(C)(C)Oc1c2	NCGC00381183-01	NCGC00381183-01;NCGC00381183-01_C26H31N3O4_	449.231456	2.19996	both	nihnp	pluskal_nih_10P_A9_id
ZVFMDVFPBVFGPG-BLQNBILZSA-N	ZVFMDVFPBVFGPG	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(CCC13C)OC4(C)C)O2	COc1c2C(=O)OCc2c(C)c2c1C[C@H]1[C@](C)(C[C@@H](O)[C@]34O[C@](OC)(CC[C@]13C)OC4(C)C)O2	Austalide B	Austalide B;81543-02-4;W3CLL7NFD3;(1R,2R,4S,16R,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one;(-)-Austalide B;UNII-W3CLL7NFD3;ACon0_000979;CHEBI:191653;DTXSID901002048;NCGC00381185-01;12H-3,5a-Epoxy-5H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one,1,2,3,6,7,7a,10,14,14a,14b-decahydro-6-hydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-, (3S,5aR,6R,7aS,14aR,14bR)-;6-Hydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-1,2,3,6,7,7a,10,14,14a,14b-decahydro-5H,12H-3,5a-epoxyfuro[3,4-i]oxepino[4,3-a]xanthen-12-one;12H-3,5a-Epoxy-5H-furo[3,4-i]oxepino[4,3-a]xanthen-12-one, 1,2,3,6,7,7a,10,14,14a,14b-decahydro-6-hydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-, (3S,5aR,6R,7aS,14aR,14bR)-;5H-3,5a-Epoxy-12H-furo[3,4-i]oxepino[4,3-a]xanthen-12-one, 1,2,3,6,7,7a,10,14,14a,14b-decahydro-6-hydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-, (3S,5aR,6R,7aS,14aR,14bR)-;NCGC00381185-01_C26H34O8_(1R,2R,4S,16R,17R,20S)-2-Hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0~1,17~.0~4,16~.0~6,14~.0~8,12~]tricosa-6(14),7,12-trien-11-one	474.225368	2.26926	positive	nihnp	pluskal_nih_10P_A9_id
ALJZEGCNMPANDZ-UHFFFAOYSA-N	ALJZEGCNMPANDZ	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(OC3(C)C)C(O)CC14C)O2	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(OC3(C)C)C(O)CC14C)O2	NCGC00381182-01	NCGC00381182-01;NCGC00381182-01_C26H34O9_12H-3,5a-Epoxy-5H-furo[3,4-i]oxepino[4,3-a]xanthen-12-one, 1,2,3,6,7,7a,10,14,14a,14b-decahydro-2,6-dihydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-	490.220283	1.240059999999999	positive	nihnp	pluskal_nih_10P_A9_id
ZILZLPLBQJQVNE-KNGJJONBSA-N	ZILZLPLBQJQVNE	COC(=O)c1c(OC2OC(CO)C(O)C(O)C2O)cc(OC(=O)c2c(OC)cc(OC)cc2C)cc1C	COC(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC(=O)c2c(OC)cc(OC)cc2C)cc1C	NCGC00381176-01	NCGC00381176-01;NCGC00381176-01_C25H30O12_	522.173726	-1.5633399999999966	both	nihnp	pluskal_nih_10P_A9_id
XFXHYKZIZSNVSQ-UHFFFAOYSA-N	XFXHYKZIZSNVSQ	CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O	CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O	SOYASAPONINA1	SOYASAPONINA1;78693-94-4;NCGC00381177-01;beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-;NCGC00381177-01_C59H96O29_Hexopyranosiduronic acid, 22-[(3-O-hexopyranosylpentopyranosyl)oxy]-21,23-dihydroxyolean-12-en-3-yl O-hexopyranosyl-(1->2)-O-hexopyranosyl-(1->2)-	1268.603727	-5.064699999999992	positive	nihnp	pluskal_nih_10P_A9_id
VCSXCHXOFPVNGS-TVMMDAIPSA-N	VCSXCHXOFPVNGS	CC1(C)CC(O)CC2(C)C1C(O)C=C1COC(=O)C12O	CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O	strobilactone B	strobilactone B;MEGxm0_000355;CHEMBL1080960;ACon0_000545;ACon1_000032;NCGC00168858-01;NCGC00168858-02;BRD-K56210867-001-01-3;NCGC00168858-02_C15H22O5_(5R,5aS,8S,9aS,9bS)-5,8,9b-Trihydroxy-6,6,9a-trimethyl-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-1(3H)-one	282.146724	0.3785999999999999	negative	nihnp	pluskal_nih_10P_A10_id
VJLVPUFVTPJHDI-UHFFFAOYSA-N	VJLVPUFVTPJHDI	COc1ccc(C2(O)c3ccccc3NC(=O)C2O)cc1	COc1ccc(C2(O)c3ccccc3NC(=O)C2O)cc1	MEGxm0_000317	MEGxm0_000317;MEGxm0_000324;SCHEMBL13131853;ACon0_001111;ACon1_000452;ACon1_001159;CHEBI:183717;3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;NCGC00169065-03;BRD-A90227356-001-01-5;BRD-A90227356-001-02-3;3,4-dihydroxy-4-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinolin-2-one;NCGC00169065-03_C16H15NO4_2(1H)-Quinolinone, 3,4-dihydro-3,4-dihydroxy-4-(4-methoxyphenyl)-	285.100108	0.2916599999999997	missing	nihnp	pluskal_nih_10P_A10_id
PAZRNFHBUAVIRN-UHFFFAOYSA-N	PAZRNFHBUAVIRN	CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C	CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C	MEGxm0_000076	MEGxm0_000076;SCHEMBL11116006;ACon0_000443;ACon1_001045;NCGC00169728-01;NCGC00169728-02;AB00107497-01;SR-01000466917;SR-01000466917-1;NCGC00169728-02_C16H22N2O4_N-Acetylphenylalanylvaline	306.157957	0.9044899999999996	both	nihnp	pluskal_nih_10P_A10_id
NRWLZYIHXSJKCU-BININLDBSA-N	NRWLZYIHXSJKCU	CC1(C)C(=O)N2c3ccccc3C3(CC(n4cnc5ccccc5c4=O)C(=O)O3)C2N1O	CC1(C)C(=O)N2c3ccccc3[C@]3(CC(n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O	NCGC00381187-01	NCGC00381187-01;NCGC00381187-01_C23H20N4O5_(2S,4R,9a'S)-1'-Hydroxy-2',2'-dimethyl-4-(4-oxo-3(4H)-quinazolinyl)-1',9a'-dihydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indole]-3',5(2'H,4H)-dione	432.14337	1.97225	negative	nihnp	pluskal_nih_10P_A10_id
BMFPATPGMGPSGR-UHFFFAOYSA-N	BMFPATPGMGPSGR	CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O	CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O	CHEBI:181748	CHEBI:181748;NCGC00380812-02;3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid;NCGC00380812-01!3-(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid;NCGC00380812-02_C23H22N4O5_1H-Imidazo[1,2-a]indole-9-propanoic acid, 2,3,9,9a-tetrahydro-9-hydroxy-2,2-dimethyl-3-oxo-alpha-(4-oxo-3(4H)-quinazolinyl)-	434.15902	1.3907499999999997	both	nihnp	pluskal_nih_10P_A10_id
CPWPNTRWIIAFEG-MUXGKCGLSA-N	CPWPNTRWIIAFEG	COc1ccc(C2(O)c3c(ccc4c3OC(C)(CCC=C(C)C)C=C4)NC(=O)C2OC)cc1	COc1ccc([C@@]2(O)c3c(ccc4c3OC(C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1	CHEBI:181105	CHEBI:181105;NCGC00381186-01;(9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-]quinolin-8-one;(9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one;NCGC00381186-01_C27H31NO5_8H-Pyrano[2,3-f]quinolin-8-one, 2,7,9,10-tetrahydro-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methyl-3-penten-1-yl)-, (2S,9R,10R)-	449.220223	3.3393400000000018	positive	nihnp	pluskal_nih_10P_A10_id
PDUNPLZHIQQDAD-UHFFFAOYSA-N	PDUNPLZHIQQDAD	COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O	COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O	CHEBI:181986	CHEBI:181986;NCGC00380980-02;Methyl 3-(3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoate;NCGC00380980-01!methyl 3-(3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoate;NCGC00380980-02_C24H24N4O6_1H-Imidazo[1,2-a]indole-9-propanoic acid, 2,3,9,9a-tetrahydro-1,9-dihydroxy-2,2-dimethyl-3-oxo-alpha-(4-oxo-3(4H)-quinazolinyl)-, methyl ester, (9S,9aS)-	464.169584	1.5807499999999994	both	nihnp	pluskal_nih_10P_A10_id
ZCTHXQVUJKDGDA-UHFFFAOYSA-N	ZCTHXQVUJKDGDA	CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O	CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O	BS-1463	BS-1463;NCGC00381190-01;NCGC00381190-01_C27H29N5O5_;2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-hydroxy-1-(1-methylethyl)-4-[(2,3,9,9a-tetrahydro-	503.216869	1.1823400000000004	both	nihnp	pluskal_nih_10P_A10_id
OLSZGECXFBCCRZ-UHFFFAOYSA-N	OLSZGECXFBCCRZ	CC1=CC(=O)OC(C)(CC(C)(O)C(=O)O)C1	CC1=CC(=O)OC(C)(CC(C)(O)C(=O)O)C1	CHEBI:181701	CHEBI:181701;NCGC00381200-01;NCGC00381200-01_C11H16O5_;3-(2,4-dimethyl-6-oxo-3H-pyran-2-yl)-2-hydroxy-2-methylpropanoic acid	228.099774	0.864	missing	nihnp	pluskal_nih_10P_A11_id
UTGBBPSEQPITLF-LJZQDFFTSA-N	UTGBBPSEQPITLF	CC1=CCC2(C)C(=O)C(O)=C(C(C)CO)C2CC=C(C)C(O)CCC(C)=CCC1	CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1	NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one	NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one	402.27701	5.186100000000005	negative	nihnp	pluskal_nih_10P_A11_id
ALSZHZPQTCVXIR-DFCLNXQMSA-N	ALSZHZPQTCVXIR	C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C1OC(=O)C(C)=CC)C2OC(C)=O	C=C1C(OC(=O)/C(C)=C\C)[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O)C2CC[C@H]1C3OC(C)=O	NCGC00381205-01_C27H38O6_(5xi,8alpha,9xi,10alpha)-14-Acetoxy-15-{[(2Z)-2-methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid	NCGC00381205-01_C27H38O6_(5xi,8alpha,9xi,10alpha)-14-Acetoxy-15-{[(2Z)-2-methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid;NCGC00381205-01	458.266839	5.069600000000005	missing	nihnp	pluskal_nih_10P_A11_id
YSNRSVKJRYQIIA-UHFFFAOYSA-N	YSNRSVKJRYQIIA	CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O	CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O	CHEBI:181534	CHEBI:181534;NCGC00381203-01;6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;NCGC00381203-01_C31H46N4O7_2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, 3-(7,8-dihydroxy-6-oxooctyl)octahydro-9-(1-methylpropyl)-6-(phenylmethyl)-	586.33665	0.9423900000000032	positive	nihnp	pluskal_nih_10P_A11_id
WQQJTVODGXZMHF-XAYMNHNBSA-N	WQQJTVODGXZMHF	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1C(=O)OCc1ccccc1OC1OC(CO)C(O)C(O)C1O	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	MEGxp0_000373	MEGxp0_000373;ACon1_000774;NCGC00169372-02;BRD-A76137690-001-01-9;NCGC00169372-02_C27H34O16_2-(beta-D-Glucopyranosyloxy)benzyl 3-(hexopyranosyloxy)-6-hydroxy-2-methoxybenzoate	614.184685	-4.843859999999989	positive	nihnp	pluskal_nih_10P_A11_id
DJSLHAARKMNBDB-FPIIRXNSSA-N	DJSLHAARKMNBDB	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1OC(=O)C(=CCO)C(O)CC1C(=C)CCC2C(C)(CO)C(O)CCC12C	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OCC1OC(=O)/C(=C/CO)C(O)C[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C	MEGxp0_000976	MEGxp0_000976;ACon0_000074;NCGC00381206-01;NCGC00381206-01_C40H60O10_1-Naphthalenebutanoic acid, decahydro-beta,6-dihydroxy-alpha-(2-hydroxyethylidene)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-, (4E)-4-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]tetrahydro-5-oxo-3-furanyl ester, (alphaE,1R,4aS,5R,6R,8aS)-	700.418648	3.925200000000003	missing	nihnp	pluskal_nih_10P_A11_id
JEQWQKAKFXGXKA-UHFFFAOYSA-N	JEQWQKAKFXGXKA	CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(C)=O)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)NC1=O	CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(C)=O)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)NC1=O	NCGC00381196-01	NCGC00381196-01;NCGC00381196-01_C38H56N6O9_Acetamide, N-[eicosahydro-21-[(4-methoxyphenyl)methyl]-18,22-dimethyl-6-(1-methylethyl)-9-(1-methylpropyl)-5,8,11,16,20,23-hexaoxo-5H,16H-dipyrrolo[2,1-f:2',1'-o][1,4,7,10,13,16]oxapentaazacyclononadecin-17-yl]-	740.410877	0.6512800000000096	both	nihnp	pluskal_nih_10P_A11_id
YLGANLNQTUGMCH-UHFFFAOYSA-N	YLGANLNQTUGMCH	CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O	CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O	ACon1_000898	ACon1_000898;CHEBI:182869;NCGC00169251-01;NCGC00169251-02;BRD-A25250627-001-01-0;[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;NCGC00169251-02_C47H76O18_6-O-Hexopyranosyl-1-O-[19-hydroxy-28-oxo-3-(pentopyranosyloxy)olean-12-en-28-yl]hexopyranose	928.503166	-0.2495999999999917	negative	nihnp	pluskal_nih_10P_A11_id
KPJIGLLMDBHXEB-XUMBOQAASA-N	KPJIGLLMDBHXEB	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(=O)C1=CCOC1=O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O	MEGxp0_000977	MEGxp0_000977;ACon0_000075;CHEBI:181576;NCGC00381207-01;4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetyl]-2H-furan-5-one;4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetyl]-2H-uran-5-one;NCGC00381207-01_C20H28O5_2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]acetyl]-	348.193674	2.1708	negative	nihnp	pluskal_nih_10P_A12_id
SCJIZBIZKYTHRQ-SYKXZPGESA-N	SCJIZBIZKYTHRQ	C=C1C(=O)OC2C(OC(=O)C(C)=CC)C(C)=CC(=O)C=C(C)CC(O)C12	C=C1C(=O)O[C@@H]2C(OC(=O)/C(C)=C\C)/C(C)=C\C(=O)/C=C(\C)C[C@H](O)[C@@H]12	NCGC00381208-01_C20H24O6_(3aR,4S,6E,9Z,11aS)-4-Hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-2,3,3a,4,5,8,11,11a-octahydrocyclodeca[b]furan-11-yl (2Z)-2-methyl-2-butenoate	NCGC00381208-01_C20H24O6_(3aR,4S,6E,9Z,11aS)-4-Hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-2,3,3a,4,5,8,11,11a-octahydrocyclodeca[b]furan-11-yl (2Z)-2-methyl-2-butenoate;NCGC00381208-01	360.157288	2.1885000000000003	negative	nihnp	pluskal_nih_10P_A12_id
FEGXTMHRTZJSIG-MVXUSQBOSA-N	FEGXTMHRTZJSIG	CC(=CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C(C)(C)O	C/C(=C\CO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O	NCGC00381210-01	NCGC00381210-01;NCGC00381210-01_C18H32O11_(2E)-4-Hydroxy-3,4-dimethyl-2-penten-1-yl 6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	424.194462	-3.014999999999997	negative	nihnp	pluskal_nih_10P_A12_id
JSQKCXPOJUGOCX-LWZURRPWSA-N	JSQKCXPOJUGOCX	C=CCc1cc(O)c(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1	C=CCc1cc(O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1	NCGC00381214-01	NCGC00381214-01;NCGC00381214-01_C21H30O12_beta-D-Glucopyranoside, 2-hydroxy-4-(2-propen-1-yl)phenyl 6-O-beta-D-glucopyranosyl-	474.173726	-3.855929999999997	both	nihnp	pluskal_nih_10P_A12_id
FZBGZDZLYSLJFE-MVAMGWTESA-N	FZBGZDZLYSLJFE	CCC(=O)OC1C(C)(C)C(C(O)C(=O)OC)C2(C)C(=O)C1(O)C1OC13C1CC(=O)OC(c4cocc4)C1(C)CCC23	CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32	NCGC00347608-02	NCGC00347608-02;NCGC00347608-02_C30H38O11_7,11-Methano-2H,4H-oxireno[1,8]cycloocta[1,2-f][2]benzopyran-8-acetic acid, 4-(3-furanyl)dodecahydro-alpha,11-dihydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-10-(1-oxopropoxy)-, methyl ester, (alphaR,4R,4aR,7S,8S,10S,11S,11aR,12aS)-	574.241412	2.21479	positive	nihnp	pluskal_nih_10P_A12_id
WHOBGBIOIFGGMR-UHFFFAOYSA-N	WHOBGBIOIFGGMR	CC1C2=CC(=O)OC2(O)CC2C1C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C1(O)C2(C)CCC(O)C1(C)C(=O)O	CC1C2=CC(=O)OC2(O)CC2C1C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C1(O)C2(C)CCC(O)C1(C)C(=O)O	NCGC00381209-01	NCGC00381209-01;NCGC00381209-01_C34H36O11_5,6-Bis(benzoyloxy)-3,4a,10a-trihydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-4-carboxylic acid	620.225762	2.7687800000000005	missing	nihnp	pluskal_nih_10P_A12_id
PEIIVQGCRPEHQK-AKGVGRAASA-N	PEIIVQGCRPEHQK	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C=CC(=O)OC2CC(OC(C)=O)C(OC(C)=O)C3C2CCC2C(=O)OC(c4cocc4)CC23C)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(/C=C/C(=O)OC2CC(OC(C)=O)C(OC(C)=O)C3C2CCC2C(=O)OC(c4cocc4)CC23C)c1	NCGC00347774-02	NCGC00347774-02;NCGC00347774-02_C38H46O16_9,10-Diacetoxy-2-(3-furyl)-10b-methyl-4-oxododecahydro-2H-benzo[f]isochromen-7-yl (2E)-3-[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]acrylate	758.278585	0.9616600000000044	both	nihnp	pluskal_nih_10P_A12_id
GOZAGCBVCYGQHP-PRJUEBITSA-N	GOZAGCBVCYGQHP	COC1CC(OC2CCC3(C)C(CCC4C3C(OC(C)=O)C(OC(=O)C=Cc3ccccc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1	COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1	NCGC00381211-01	NCGC00381211-01;NCGC00381211-01_C66H100O25_2-Propenoic acid, 3-phenyl-, (3beta,8xi,9xi,11alpha,12beta,14beta,17xi)-11-(acetyloxy)-3-[[O-hexopyranosyl-(1->4)-O--6-deoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-14-hydroxy-20-oxopregnan-12-yl ester, (2E)-	1292.655369	3.3674900000000125	both	nihnp	pluskal_nih_10P_A12_id
CEIZFXOZIQNICU-UHFFFAOYSA-N	CEIZFXOZIQNICU	CCC(C)C1NC(=O)C(C(C)=O)=C1O	CCC(C)C1NC(=O)C(C(C)=O)=C1O	TENUAZONIC ACID	TENUAZONIC ACID;610-88-8;L-Tenuazonic acid;4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one;3-acetyl-5-(butan-2-yl)-4-hydroxy-2,5-dihydro-1H-pyrrol-2-one;Vivotoxin;Tenuazonic acid copper salt from Alternaria alternata;SCHEMBL8703;SCHEMBL8704;76562-67-9;MLS000863644;MEGxm0_000289;CHEMBL1362731;CHEMBL2286512;ACon1_000008;DTXSID20926233;HMS2270N23;3-Acetyl-5-sec-butyltetramic acid;AKOS006282750;NCGC00168879-01;NCGC00168879-02;3-Acetyl-5-sec-butyl-Pyrrole-2,4-diol;SMR000440730;CS-0529988;FT-0674855;610-88-8(free acid),75652-74-3;3-acetyl-5-secbutyl-4-hydroxy-3-pyrrolin-2-one;3-Acetyl-4-hydroxy-5-sec-butyl-3-pyrroline-2-one;3-Acetyl-5-sec-butyl-4-hydroxy-L-3-Pyrrolin-2-one;3-Acetyl-5-(sec-butyl)-4-hydroxy-1,5-dihydro-2H-pyrrol-2-one;4-Acetyl-2-(butan-2-yl)-5-hydroxy-1,2-dihydro-3H-pyrrol-3-one;5-(1-Methylpropyl)-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;2H-Pyrrol-2-one, 3-acetyl-1,5-dihydro-4-hydroxy-5-(1-methylpropyl)-;3-Acetyl-1,5-dihydro-4-hydroxy-5-(1-methylpropyl)-2H-pyrrol-2-one, 9CI;128892-49-9;NCGC00168879-02_C10H15NO3_3-Acetyl-5-sec-butyl-4-hydroxy-1,5-dihydro-2H-pyrrol-2-one	197.105193	0.9320000000000002	negative	nihnp	pluskal_nih_10P_C2_id
CAABNZJDJAYFFQ-CRJBSTRQSA-N	CAABNZJDJAYFFQ	C=C(C)C12OC1C1(C)C(=CC2=O)CCC(OC(C)=O)C1C	C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](OC(C)=O)[C@@H]1C	3-acetyl-13-deoxyphomenone	3-acetyl-13-deoxyphomenone;CHEMBL3581340;194241-10-6;NCGC00380955-01;[(1aR,6R,7R,7aR,7bR)-7,7a-dimethyl-2-oxo-1a-prop-1-en-2-yl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-6-yl] acetate;NCGC00380955-01_C17H22O4_Naphth[1,2-b]oxiren-2(1aH)-one, 6-(acetyloxy)-4,5,6,7,7a,7b-hexahydro-7,7a-dimethyl-1a-(1-methylethenyl)-, (1aR,6R,7R,7aR,7bR)-	290.151809	2.5771000000000006	missing	nihnp	pluskal_nih_10P_C2_id
MRTUFVRJHFZVOT-FJOYPXEJSA-N	MRTUFVRJHFZVOT	CC(=CC=CC=CCc1cnco1)C(O)C(C)(C)C(N)=O	C/C(=C/C=C\C=C\Cc1cnco1)[C@@H](O)C(C)(C)C(N)=O	Phthoxazolin	Phthoxazolin;Phthoxazolin A;130288-22-1;Inthomycin A;(R-(Z,Z,E))-3-Hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-4,6,8-decatrienamide;(3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide;MEGxm0_000370;4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (R-(Z,Z,E))-;NCGC00380954-01;NCGC00380954-01_C16H22N2O3_4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (3R,4Z,6Z,8E)-	290.163043	2.09349	positive	nihnp	pluskal_nih_10P_C2_id
UTAIBCIOWTVUDJ-UHFFFAOYSA-N	UTAIBCIOWTVUDJ	CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1	CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1	MEGxm0_000408	MEGxm0_000408;CHEBI:182846;NCGC00380950-01;6a,7,8,12a-tetrahydroxy-3-methyl-2,3,4,5,6,7-hexahydrobenzo[a]anthracene-1,12-dione;NCGC00380950-01_C19H20O6_6a,7,8,12a-Tetrahydroxy-3-methyl-2,3,4,5,6,6a,7,12a-octahydro-1,12-tetraphenedione	344.125988	0.6016699999999997	both	nihnp	pluskal_nih_10P_C2_id
JZEZLAAJRKPOFM-UHFFFAOYSA-N	JZEZLAAJRKPOFM	CC(=O)C1=CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C	CC(=O)C1=CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C	NCGC00380953-01	NCGC00380953-01;NCGC00380953-01_C21H30O4_1,3,11-Trihydroxypregna-5,16-dien-20-one	346.214409	2.3770000000000007	positive	nihnp	pluskal_nih_10P_C2_id
KANZNGGFUBNDNY-UHFFFAOYSA-N	KANZNGGFUBNDNY	C=CC(C)(C)C12C=C(OC)C(=O)N3C(C(C)C)C(=O)NC31N(OC)c1ccccc12	C=CC(C)(C)C12C=C(OC)C(=O)N3C(C(C)C)C(=O)NC31N(OC)c1ccccc12	CHEBI:181315	CHEBI:181315;NCGC00380951-01;2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-14-propan-2-yl-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione;NCGC00380951-01_C23H29N3O4_1H,5H-Imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione, 7a-(1,1-dimethyl-2-propen-1-yl)-7a,12-dihydro-6,12-dimethoxy-3-(1-methylethyl)-	411.215806	2.26338	positive	nihnp	pluskal_nih_10P_C2_id
MUYUFHKTKLPWIW-UHFFFAOYSA-N	MUYUFHKTKLPWIW	CC(C)C(C)C(O)C1CC23CC(=O)C4(O)C(=C2CCC3C1C)C=CC1(O)CC(O)CCC14C	CC(C)C(C)C(O)C1CC23CC(=O)C4(O)C(=C2CCC3C1C)C=CC1(O)CC(O)CCC14C	NCGC00380949-01_C28H42O5_3,5,9,23-Tetrahydroxy-18,22-cycloergosta-6,8(14)-dien-11-one	NCGC00380949-01_C28H42O5_3,5,9,23-Tetrahydroxy-18,22-cycloergosta-6,8(14)-dien-11-one;NCGC00380949-01;12,16,18-Trihydroxy-7-(1-hydroxy-2,3-dimethylbutyl)-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-dien-11-one	458.303224	3.5443000000000024	positive	nihnp	pluskal_nih_10P_C2_id
OTGHTIDLDTWPFJ-ROQUJFDLSA-N	OTGHTIDLDTWPFJ	CC(=O)OC1C(C)C(O)C2C1C=C(C(=O)O)C1CC3C(C12)C1C(=O)OC2CCC3(C)OC1(O)C2C	CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C	Hexacyclinic acid	Hexacyclinic acid;309757-85-5;NCGC00380952-01;(1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-Acetyloxy-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docos-5-ene-5-carboxylic acid;NCGC00380952-01_C26H34O9_(1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-Acetoxy-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0~2,13~.0~4,12~.0~7,11~.0~14,19~]docos-5-ene-5-carboxylic acid	490.220283	1.5031999999999994	both	nihnp	pluskal_nih_10P_C2_id
CGRHRRPYPFDVGZ-UHFFFAOYSA-N	CGRHRRPYPFDVGZ	CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2CO1	CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2CO1	CHEBI:181567	CHEBI:181567;NCGC00380966-01;7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one;NCGC00380966-01_C12H16O4_6H-2-Benzopyran-6-one, 1,7,8,8a-tetrahydro-7,8-dihydroxy-3,5,7-trimethyl-, (7S,8S,8aS)-	224.104859	0.5477000000000001	missing	nihnp	pluskal_nih_10P_C3_id
SKLSOJOIYMIFGM-UHFFFAOYSA-N	SKLSOJOIYMIFGM	COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1	COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1	MLS002630963	MLS002630963;CHEMBL2130956;HMS3099G03;NCGC00380968-01;SMR001544278;NCGC00380968-01_C16H16O4_Benzoic acid, 2-hydroxy-4-methoxy-6-(2-phenylethyl)-	272.104859	1.7952499999999998	negative	nihnp	pluskal_nih_10P_C3_id
LZRMGGWCVAVBJA-UHFFFAOYSA-N	LZRMGGWCVAVBJA	CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O	CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O	NCGC00380964-01	NCGC00380964-01;1-(5,10-dioxo-2,3,5a,6,7,8-hexahydro-1H-dipyrrolo[1,2-d:1',2'-f]pyrazin-10a-yl)propan-2-yl carbamate;NCGC00380964-01_C14H21N3O4_1-(5,10-Dioxohexahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-5a(6H)-yl)-2-propanyl carbamate	295.153206	0.2261000000000009	positive	nihnp	pluskal_nih_10P_C3_id
SPAOQMDWHWSIOV-UHFFFAOYSA-N	SPAOQMDWHWSIOV	C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1	C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1	NCGC00380965-01	NCGC00380965-01;NCGC00380965-01_C19H24O4_11a-Hydroxy-4,4,9-trimethyl-9-vinyl-1,2,3,4,9,10,11,11a-octahydrodibenzo[c,e]oxepine-5,7-dione	316.167459	3.220100000000002	both	nihnp	pluskal_nih_10P_C3_id
ZMZWVJLMOBCSEP-QRMXYISGSA-N	ZMZWVJLMOBCSEP	CC=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12	(2E,4E)-2,4-Hexadienoic acid (1-oxo-6,6,9abeta-trimethyl-9balpha-hydroxy-1,3,5,5aalpha,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan)-5beta-yl ester	(2E,4E)-2,4-Hexadienoic acid (1-oxo-6,6,9abeta-trimethyl-9balpha-hydroxy-1,3,5,5aalpha,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan)-5beta-yl ester;CHEBI:182643;NCGC00380963-01;[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl] (2E,4E)-hexa-2,4-dienoate;NCGC00380963-01_C21H28O5_(5R,5aS,9aS,9bS)-9b-Hydroxy-6,6,9a-trimethyl-1-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-5-yl (2E,4E)-2,4-hexadienoate	360.193674	3.091000000000002	missing	nihnp	pluskal_nih_10P_C3_id
QIDMCIFFMHMTBT-YKBPFZMUSA-N	QIDMCIFFMHMTBT	CC=CC=CC=CC(=O)OC1C=C(CO)C(O)(C(=O)OC)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)OC)[C@@]2(C)CCCC(C)(C)C12	NCGC00380962-01	NCGC00380962-01;methyl (4R,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate;NCGC00380962-01_C24H34O6_Methyl (4R,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate	418.235539	3.255700000000002	missing	nihnp	pluskal_nih_10P_C3_id
ARHZXCIVYQVVOK-UHFFFAOYSA-N	ARHZXCIVYQVVOK	C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C	C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C	NCGC00380957-01	NCGC00380957-01;NCGC00380957-01_C26H38O8_1H-Benz[e]indene-6-propanoic acid, dodecahydro-2-hydroxy-7-(1-hydroxy-1-methylethyl)-9b-(methoxycarbonyl)-2,3a,6,9a-tetramethyl-4-methylene-1,3-dioxo-	478.256668	2.689300000000001	both	nihnp	pluskal_nih_10P_C3_id
VQHYUBJDKHMCEY-UHFFFAOYSA-N	VQHYUBJDKHMCEY	CC1CC(C(O)C(C)(C)O)OC2CC3(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(O)C12O	CC1CC(C(O)C(C)(C)O)OC2CC3(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(O)C12O	CHEBI:181866	CHEBI:181866;NCGC00380960-01;NCGC00380960-01_C30H50O6_13,17,24,25-Tetrahydroxy-16,23-epoxydammaran-3-one;6-(1,2-dihydroxy-2-methylpropyl)-9,10-dihydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-one	506.360739	4.005700000000005	both	nihnp	pluskal_nih_10P_C3_id
BKYJGKRXUHPPLR-UHFFFAOYSA-N	BKYJGKRXUHPPLR	Clc1c(-c2c[nH]c3ccccc23)ocn1	Clc1c(-c2c[nH]c3ccccc23)ocn1	Streptochlorin	Streptochlorin;120191-51-7;4-Chloro-5-(1H-indol-3-yl)oxazole;SF 2583A;3-(4-chloro-5-oxazolyl)-1H-indole;SCHEMBL3797259;CHEMBL2252884;SF-2583A;NCGC00380969-01;4-chloro-5-(1H-indol-3-yl)-1,3-oxazole;12815A;J-004273;NCGC00380969-01_C11H7ClN2O_3-(4-Chloro-1,3-oxazol-5-yl)-1H-indole	218.024691	2.667860000000001	negative	nihnp	pluskal_nih_10P_C4_id
HIVVBTLNCFFLPO-LVNYTYFRSA-N	HIVVBTLNCFFLPO	CCC(O)CC1C(C)=CC2CCCCC2C1(C)C(=O)O	CC[C@@H](O)C[C@@H]1C(C)=C[C@@H]2CCCC[C@@H]2[C@@]1(C)C(=O)O	PI-201	PI-201;(1R,2R,4aS,8aS)-2-[(2R)-2-hydroxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;CHEBI:181623;NCGC00380971-01;NCGC00380971-01_C17H28O3_(1R,2R,4aS,8aS)-2-[(2R)-2-Hydroxybutyl]-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid	280.203845	3.620800000000002	negative	nihnp	pluskal_nih_10P_C4_id
VZSGMNVXQXYFPI-UHFFFAOYSA-N	VZSGMNVXQXYFPI	COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O	COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O	2-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	2-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;CHEBI:182561;NCGC00380979-01;NCGC00380979-01_C15H22O9_beta-D-Glucopyranoside, (4-hydroxy-3,5-dimethoxyphenyl)methyl	346.126382	-2.7160399999999973	negative	nihnp	pluskal_nih_10P_C4_id
BKISVXZMCJBOKR-UHFFFAOYSA-N	BKISVXZMCJBOKR	CCC1CC2C(C)=CC3CCCCC3C2(C)C2(OC(=O)C(C)(O)OC2=O)O1	CCC1CC2C(C)=CC3CCCCC3C2(C)C2(OC(=O)C(C)(O)OC2=O)O1	CHEBI:182333	CHEBI:182333;NCGC00380973-01;NCGC00380973-01_C21H30O6_;3'-ethyl-6-hydroxy-5',6,10'b-trimethylspiro[1,4-dioxane-3,1'-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromene]-2,5-dione	378.204239	3.0789000000000013	negative	nihnp	pluskal_nih_10P_C4_id
ASOIHOGDYISNRH-GPTGPEQGSA-N	ASOIHOGDYISNRH	CC(=O)OC1CCC2(C)C(CCC3(C)C4Cc5c(OC4(C)CCC32)oc(C)cc5=O)C1(C)C	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)Oc5c(C[C@H]4[C@]3(C)CC[C@H]2C1(C)C)c(=O)cc(C)o5	Chevalone C	Chevalone C;1318025-77-2;[(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate;(2S,4aR,4bR,6aS,12aS,12bR,14aR)-2-(acetyloxy)-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1,1,4a,6a,9,12b-hexamethyl-1H,11H-phenanthro[2,1-b]pyrano[3,2-e]pyran-11-one;CHEBI:181207;NCGC00380981-01;HY-120607;CS-0078424;NCGC00380981-01_C28H40O5_	456.287574	6.170380000000007	positive	nihnp	pluskal_nih_10P_C4_id
XKQFWJXMPAGPGP-UHFFFAOYSA-N	XKQFWJXMPAGPGP	COC(=O)c1c(C(=O)c2c(OC)cc3OC4(C)OC(CCC4O)c3c2O)c(OC)cc(OC)c1	COC(=O)c1c(C(=O)c2c(OC)cc3OC4(C)OC(CCC4O)c3c2O)c(OC)cc(OC)c1	CHEBI:181549	CHEBI:181549;NCGC00380975-01;NCGC00380975-01_C24H26O10_;methyl 2-(3,10-dihydroxy-5-methoxy-9-methyl-8,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4-carbonyl)-3,5-dimethoxybenzoate	474.152597	0.2257100000000006	positive	nihnp	pluskal_nih_10P_C4_id
IXMZEPKYPFQFJN-QNFIBVQNSA-N	IXMZEPKYPFQFJN	CC(C)CC1NC(=O)C2CC34CC5C6(C)CCCC(C)(C)C6CCC5(C)N(c5ccccc53)C4N2C1=O	CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@]34C[C@@H]5[C@@]6(C)CCCC(C)(C)C6CC[C@@]5(C)N(c5ccccc53)[C@H]4N2C1=O	NCGC00380972-01	NCGC00380972-01;NCGC00380972-01_C32H45N3O2_	503.351178	5.185580000000005	positive	nihnp	pluskal_nih_10P_C4_id
HUXWGTSMSXMDBH-CWNVEXOKSA-N	HUXWGTSMSXMDBH	COC1CCC=C(C)C(=O)Nc2cc(O)cc(c2)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O	COC1CC/C=C(\C)C(=O)Nc2cc(O)cc(c2)CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O	SCHEMBL13225290	SCHEMBL13225290;CHEBI:182680;NCGC00380976-01;[(4E,10E)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate;NCGC00380976-01_C28H42N2O7_(4E,10E)-13,20-Dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate	518.299202	3.1789700000000014	both	nihnp	pluskal_nih_10P_C4_id
LFDLVXYMKUPPOT-UHFFFAOYSA-N	LFDLVXYMKUPPOT	CCC1=C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O	CCC1=C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O	Spirodionic acid	Spirodionic acid;10-ethyl-7,9-dimethyl-4,8-dioxospiro[4.5]dec-9-ene-1-carboxylic acid;955949-53-8;CHEBI:182910;NCGC00380991-01;4,8-Dioxo-6-ethyl-7,9-dimethylspiro[4.5]deca-6-ene-1-carboxylic acid;NCGC00380991-01_C15H20O4_Spiro[4.5]dec-6-ene-1-carboxylic acid, 6-ethyl-7,9-dimethyl-4,8-dioxo-	264.136159	2.3719	negative	nihnp	pluskal_nih_10P_C5_id
ZSSDQYBHZQJKGP-UHFFFAOYSA-N	ZSSDQYBHZQJKGP	COc1c2C(=O)NC(=O)c2cc(OCC=C(C)C)c1C	COc1c2C(=O)NC(=O)c2cc(OCC=C(C)C)c1C	Zinnimide	Zinnimide;4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)isoindole-1,3-dione;1199799-26-2;CHEBI:181542;NCGC00380986-01;NCGC00380986-01_C15H17NO4_	275.115758	1.1432699999999998	missing	nihnp	pluskal_nih_10P_C5_id
CCDXRMSTRMQFCG-UHFFFAOYSA-N	CCDXRMSTRMQFCG	CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1	CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1	NCGC00380985-01	NCGC00380985-01;NCGC00380985-01_C18H20N2O4_	328.142307	2.45096	both	nihnp	pluskal_nih_10P_C5_id
AALLCALQGXXWNA-LZDJLBIOSA-N	AALLCALQGXXWNA	CC12CC(c3cocc3)OC(=O)C1CCC1(C)C2C2C=CC1(O)C(=O)O2	C[C@@]12C[C@@H](c3cocc3)OC(=O)C1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O)C(=O)O2	MEGxp0_001351	MEGxp0_001351;ACon1_001522;NCGC00180418-01;NCGC00180418-02;BRD-A45370158-001-01-9;(2S)-2beta-(3-Furyl)-7-hydroxy-6aalpha,10bbeta-dimethyl-10beta,7beta-(epoxymethano)-1,2,4a,5,6,6a,7,10,10aalpha,10b-decahydro-4H-naphtho[2,1-c]pyran-4,12-dione;NCGC00180418-02_C20H22O6_(1R,2S,3S,5S,11R,12R)-5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0~2,11~.0~3,8~]hexadec-15-ene-7,13-dione	358.141638	2.4779900000000006	missing	nihnp	pluskal_nih_10P_C5_id
SIROZWFVILRLGG-UHFFFAOYSA-N	SIROZWFVILRLGG	COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O	COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O	SCHEMBL13595853	SCHEMBL13595853;NCGC00380989-01;NCGC00380989-01_C21H22O7_3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 1,6b,7,8,9a,10,11,11b-octahydro-11-hydroxy-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11R,11bR)-	386.136553	1.80147	negative	nihnp	pluskal_nih_10P_C5_id
RWQKHEORZBHNRI-BMIGLBTASA-N	RWQKHEORZBHNRI	CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1	C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1	OCHRATOXIN A	OCHRATOXIN A;303-47-9;Phenylalanine - ochratoxin A;Antibiotic 9663;3R14S-Ochratoxin A;Ochratoxin A(OTA);CHEBI:7719;(-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine;OTA;Ochratoxin A, aspergillus ochraceus;Ochratoxin A-BSA conjugate from Aspergillus ochraceus;N-(((3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine;L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (R)-;NCI-C56586;NSC 201422;Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, (-)-;N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine;(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid;(2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid;Ochratoxin A 10 microg/mL in Acetonitrile;Phenylalanine-ochratoxin A;(R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo(c)pyran-7-yl)carbonyl)-3-phenylalanine;1779SX6LUY;NSC-201422;Alanine, N-[(5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-, (-)-;L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-;MFCD00078079;N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]carbonyl}-L-phenylalanine;OCHRATOXIN A [MI];N-[(3R)-(5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-L-phenylalanine;OCHRATOXIN A [HSDB];OCHRATOXIN A [IARC];CBiol_002012;SCHEMBL15105;CHEMBL589366;GTPL4672;MEGxm0_000357;DTXSID7021073;ACon0_000200;ACon1_001268;Bio1_000298;Bio1_000787;Bio1_001276;L-Phenylalanine, N-(((3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-;BDBM50485598;AKOS024456512;Ochratoxin A 2 microg/mL in Methanol;Ochratoxin A 10 microg/mL in Methanol;SMP2_000132;NCGC00162403-01;NCGC00162403-02;NCGC00162403-03;NCGC00162403-04;NCGC00162403-05;Ochratoxin A 100 microg/mL in Methanol;C09955;J-017922;Ochratoxin A 10 microg/mL in Acetonitrile:Methanol;Q1885038;BRD-K39944607-001-01-4;Ochratoxin A, from Petromyces albertensis, >=98% (HPLC);Ochratoxin A, reference material, from Aspergillus ochraceus;Ochratoxin A, purum, >=98.0% (TLC), from Aspergillus ochraceus;(-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl-3-phenylalanine;(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid;(R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)-carbonyl)-L-phenylalanine;(R)-N-((5-CHLORO-3,4-DIHYDRO-8-HYDROXY-3-METHYL-1-OXO-1H-2-BENZOPYRAN-7-YL)CARBONYL)-L-PHENYLALANINE;(R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine;(S)-2-((R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carboxamido)-3-phenylpropanoic acid;97U;N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalanine;N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]phenylalanine, 9CI;N-[[(3R)-5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-L-phenylalanine;NCGC00162403-05_C20H18ClNO6_L-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-	403.082265	1.89145	both	nihnp	pluskal_nih_10P_C5_id
SLYDIPAXCVVRNY-VZUCSPMQSA-N	SLYDIPAXCVVRNY	CCC=CC(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O	CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O	Pseurotin A	Pseurotin A;58523-30-1;NSC-348694;8-benzoyl-2-(1,2-dihydroxyhex-3-enyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione;HB4038;NSC348694;NCGC00380982-01;(5S,8S,9R)-8-Benzoyl-2-((1S,2S,Z)-1,2-dihydroxyhex-3-en-1-yl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspironon-2-ene-4,6-dione;(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione;(8S,9R)-8-Benzoyl-2-[(E,1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione;8-Benzoyl-2-[(E)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione;NCGC00380982-01_C22H25NO8_8-Benzoyl-2-[(3E)-1,2-dihydroxy-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione	431.158017	-0.05191	negative	nihnp	pluskal_nih_10P_C5_id
VIKRIYAAOWJXCT-ZLMSUABPSA-N	VIKRIYAAOWJXCT	COC1C2(O)C(=O)N3C=CC(C)(C)c4c(C=C3C(=O)N2C23C(CO)C(C)(C)N2c2ccccc2C13O)c1ccccc1[nH]4	CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4c(/C=C\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O)c1ccccc1[nH]4	Okaramine D	Okaramine D;NCGC00380984-01;NCGC00380984-01_C33H34N4O6_	582.247835	1.5333399999999997	both	nihnp	pluskal_nih_10P_C5_id
JPYPXCYONUJEGT-LFYBBSHMSA-N	JPYPXCYONUJEGT	CC(=CCCC(C)(O)c1ccc(C)cc1)C(=O)O	C/C(=C\CCC(C)(O)c1ccc(C)cc1)C(=O)O	MEGxp0_002013	MEGxp0_002013;CHEBI:182644;NCGC00380995-01;(E)-6-hydroxy-2-methyl-6-(4-methylphenyl)hept-2-enoic acid;NCGC00380995-01_C15H20O3_(2E)-6-Hydroxy-2-methyl-6-(4-methylphenyl)-2-heptenoic acid	248.141244	2.9042000000000003	missing	nihnp	pluskal_nih_10P_C6_id
TUKYTUMQZQFKNX-UHFFFAOYSA-N	TUKYTUMQZQFKNX	C=CC1(C)CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1OC(C)=O	C=CC1(C)CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1OC(C)=O	MEGxp0_002027	MEGxp0_002027;CHEBI:182641;NCGC00347853-02;NCGC00347853-02_C22H32O4_12-Acetoxypimara-7,15-dien-18-oic acid;6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid	360.23006	4.747800000000004	missing	nihnp	pluskal_nih_10P_C6_id
FKHKXGQDMKLQLK-UHFFFAOYSA-N	FKHKXGQDMKLQLK	CC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C	CC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C	CHEBI:182878	CHEBI:182878;NCGC00380992-01;4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one;NCGC00380992-01_C21H34O7_2(1H)-Naphthalenone, 6-(hexopyranosyloxy)-3,4,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-	398.230453	0.6349999999999989	negative	nihnp	pluskal_nih_10P_C6_id
WBEFPLHFVLPKHQ-UHFFFAOYSA-N	WBEFPLHFVLPKHQ	COC(=O)C1(C)CCC(O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12	COC(=O)C1(C)CCC(O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12	DTXSID001019931	DTXSID001019931;NCGC00380999-01;methyl 6-(acetyloxy)-1,7,11-trihydroxyabieta-8(14),9(11),12-trien-18-oate;1379770-20-3;methyl 10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;NCGC00380999-01_C23H32O7_1-Phenanthrenecarboxylic acid, 10-(acetyloxy)-1,2,3,4,4a,9,10,10a-octahydro-4,5,9-trihydroxy-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester	420.214803	2.07566	both	nihnp	pluskal_nih_10P_C6_id
CLEXYFLHGFJONT-GDMKTYFQSA-N	CLEXYFLHGFJONT	CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C	CC1=C2C(=O)C3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C	NCGC00380997-01	NCGC00380997-01;NCGC00380997-01_C27H39NO3_(3beta,9xi,22S,23R)-3-Hydroxy-17,23-epoxyveratraman-11-one	425.292994	4.180900000000003	positive	nihnp	pluskal_nih_10P_C6_id
ZUXLIBRTWRBKLQ-NUASCYGXSA-N	ZUXLIBRTWRBKLQ	COc1c(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc(C(C)=O)c1	COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1	NCGC00380994-01	NCGC00380994-01;NCGC00380994-01_C21H30O12_4-Acetyl-2-methoxyphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	474.173726	-3.051229999999996	both	nihnp	pluskal_nih_10P_C6_id
VHNBSWKVDGABEV-UHFFFAOYSA-N	VHNBSWKVDGABEV	CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	NCGC00380993-01	NCGC00380993-01;NCGC00380993-01_C23H28O12_Cyclopenta[c]pyran-4-carboxylic acid, 6-(benzoyloxy)-1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-	496.158076	-1.4584099999999989	both	nihnp	pluskal_nih_10P_C6_id
BZNOZGOVIXEHMX-AKIRHTOOSA-N	BZNOZGOVIXEHMX	CC=C(C)C(=O)OC1C(OC2(COC(=O)CC(C)C)OC(COC(=O)C(C)C)C(OC(C)=O)C2O)OC(COC(C)=O)C(O)C1O	C/C=C(\C)C(=O)O[C@H]1[C@@H](O[C@]2(COC(=O)CC(C)C)O[C@H](COC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]2O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O	NCGC00381000-01	NCGC00381000-01;NCGC00381000-01_C30H46O16_	662.278585	0.0670000000000043	both	nihnp	pluskal_nih_10P_C6_id
GXYLOXCSJFJFKA-UHFFFAOYSA-N	GXYLOXCSJFJFKA	CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O	CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O	5'-Methylthioinosine	5'-Methylthioinosine;NCGC00180491-02_C11H14N4O4S_6H-Purin-6-one, 1,9-dihydro-9-(5-S-methyl-5-thiopentofuranosyl)-;MEGxm0_000251;ACon0_001275;ACon1_001453;NCGC00180491-02;BRD-A05959969-001-01-6	298.073576	-0.4267300000000001	both	nihnp	pluskal_nih_10P_C7_id
QBSZVMLDNVHDKB-HRCIMPOESA-N	QBSZVMLDNVHDKB	CC(=CC(C)O)C=C(C)C(=O)CC1CC(CC(N)=O)CC(=O)O1	CC(=C\C(C)O)/C=C(\C)C(=O)CC1CC(CC(N)=O)CC(=O)O1	CHEBI:181336	CHEBI:181336;NCGC00381005-01;NCGC00381005-01_C17H25NO5_;2-[2-[(3E,5E)-7-hydroxy-3,5-dimethyl-2-oxoocta-3,5-dienyl]-6-oxooxan-4-yl]acetamide	323.173273	1.4162	missing	nihnp	pluskal_nih_10P_C7_id
COBSHSDADSYWJI-HVQLTFSKSA-N	COBSHSDADSYWJI	CC(C)=C1CC2C(C)(CCC(OC(=O)C3(C)OC3C)C2(C)O)CC1=O	CC(C)=C1CC2[C@](C)(CC[C@@H](OC(=O)C3(C)OC3C)[C@@]2(C)O)CC1=O	MEGxp0_001500	MEGxp0_001500;NCGC00381004-01;NCGC00381004-01_C20H30O5_(1S,2R,4aR)-1-Hydroxy-7-isopropylidene-1,4a-dimethyl-6-oxodecahydro-2-naphthalenyl 2,3-dimethyl-2-oxiranecarboxylate	350.209324	2.942200000000001	missing	nihnp	pluskal_nih_10P_C7_id
BCXXBFMWUYYHIF-BJBAUCALSA-N	BCXXBFMWUYYHIF	CCC=CC(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(O)(C(=O)c1ccccc1)C2O	CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2O	pseurotin F2	pseurotin F2;CHEMBL473143;NCGC00381007-01;NCGC00381007-01_C21H23NO8_(5S,8S,9R)-8-Benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxy-3-hexen-1-yl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione	417.142367	-0.7060100000000005	missing	nihnp	pluskal_nih_10P_C7_id
JHAXQRDTTACRKJ-FQDDALBOSA-N	JHAXQRDTTACRKJ	O=C(OCc1ccccc1OC1OC(CO)C(O)C(O)C1O)C1(O)C=CCCC1O	O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O	NCGC00381006-01	NCGC00381006-01;NCGC00381006-01_C20H26O10_2-(beta-D-Glucopyranosyloxy)benzyl 1,6-dihydroxy-2-cyclohexene-1-carboxylate	426.152597	-2.166619999999997	negative	nihnp	pluskal_nih_10P_C7_id
MLWSQMMSROWDTI-UHFFFAOYSA-N	MLWSQMMSROWDTI	CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4C(=O)NCc4c2O3)C(C)(C)C1O	CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4C(=O)NCc4c2O3)C(C)(C)C1O	NCGC00381002-01	NCGC00381002-01;NCGC00381002-01_C25H33NO6_Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one, 7'-(acetyloxy)-3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-, (2R,2'R,4a'S,6'S,8a'S)-	443.230788	1.99525	both	nihnp	pluskal_nih_10P_C7_id
AAIIJIOWYALNCC-PPNZYPONSA-N	AAIIJIOWYALNCC	CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4C(=O)N(C(CCC(=O)O)C(=O)O)Cc4c2O3)C(C)(C)C1OC(C)=O	CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C	NCGC00381001-01	NCGC00381001-01;NCGC00381001-01_C32H41NO11_	615.267961	2.5964500000000017	both	nihnp	pluskal_nih_10P_C7_id
ISTWCKNDZOSMPU-VHPXJMBUSA-N	ISTWCKNDZOSMPU	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00381003-01	NCGC00381003-01;NCGC00381003-01_C48H78O17_(3beta,5xi,9xi,18xi)-22-Hydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)hexopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid	926.523901	1.732200000000003	both	nihnp	pluskal_nih_10P_C7_id
YTDYKYPXYRZGQN-SUNOKAMTSA-N	YTDYKYPXYRZGQN	C=CC12COC(=O)C(=C)C1C(O)C(C(=C)C(=O)OC)C(O)C2	C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](O)C2	12-Methoxyvernolepin	12-Methoxyvernolepin;methyl 2-[(4aR,5R,6R,7S,8aR)-8a-ethenyl-5,7-dihydroxy-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoate;MEGxp0_000057;ACon1_000040;CHEBI:182355;NCGC00168850-01;NCGC00168850-03;BRD-K69161918-001-01-2;NCGC00168850-03_C16H20O6_1H-2-Benzopyran-6-acetic acid, 8a-ethenyloctahydro-5,7-dihydroxy-alpha,4-bis(methylene)-3-oxo-, methyl ester, (4aR,5R,6R,7S,8aR)-	308.125988	0.3588999999999999	negative	nihnp	pluskal_nih_10P_C8_id
UTPBMRNHPNUBLT-UHFFFAOYSA-N	UTPBMRNHPNUBLT	COc1c(OC)cc(C2OCC3C(c4cc5c(OCO5)c(OC)c4)OCC23)cc1	COc1c(OC)cc(C2OCC3C(c4cc5c(OCO5)c(OC)c4)OCC23)cc1	873867-94-8	873867-94-8;3,4,5'Trimethoxy-3',4'methylenedioxy-7,9':7',9-Diepoxylignan;3,4,5'-Trimethoxy-3',4'-methylenedioxy-7,9':7',9-diepoxylignan;6-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole;ACon1_002376;NCGC00169904-01;NCGC00169904-02;BRD-A37235301-001-01-0;3,4,5/'-Trimethoxy-3/',4/'-methylenedioxy-7,9/':7/',9-diepoxylignan;NCGC00169904-02_C22H24O7_1,3-Benzodioxole, 6-[4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-	400.152203	1.0948300000000002	missing	nihnp	pluskal_nih_10P_C8_id
KBDOXLBZVFQTMH-RXRQAHPVSA-N	KBDOXLBZVFQTMH	CC1CC(=O)C2(O)C(C(=O)OCCc3ccc(O)cc3)=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	MEGxp0_000631	MEGxp0_000631;NCGC00381009-01;2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;NCGC00381009-01_C24H30O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, 2-(4-hydroxyphenyl)ethyl ester, (1S,4aR,7aR)-	510.173726	-2.026319999999997	both	nihnp	pluskal_nih_10P_C8_id
MVZQKKYLZHTDHU-TUVFVHKBSA-N	MVZQKKYLZHTDHU	CC(=O)OC1C(C)=CC(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12	CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12	NCGC00381019-01_C33H40O10_1H-Cyclopentacyclododecene-4,10(2H,5H)-dione, 3a,9,13-tris(acetyloxy)-1-(benzoyloxy)-3,3a,8,9,13,13a-hexahydro-2,5,8,8,12-pentamethyl-, (6E,11E)-	NCGC00381019-01_C33H40O10_1H-Cyclopentacyclododecene-4,10(2H,5H)-dione, 3a,9,13-tris(acetyloxy)-1-(benzoyloxy)-3,3a,8,9,13,13a-hexahydro-2,5,8,8,12-pentamethyl-, (6E,11E)-	596.262147	4.295190000000003	positive	nihnp	pluskal_nih_10P_C8_id
VAZXQMYIQNKBRG-UHFFFAOYSA-N	VAZXQMYIQNKBRG	O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1	O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1	NCGC00381016-01	NCGC00381016-01;NCGC00381016-01_C38H44O16_Cyclohexanecarboxylic acid, 2-[(2-cyclopenten-1-ylcarbonyl)oxy]-1,6-dihydroxy-3-oxo-, [2-[[2,6-bis-O-(2-cyclopenten-1-ylcarbonyl)hexopyranosyl]oxy]-5-hydroxyphenyl]methyl ester	756.262935	0.0016700000000031	both	nihnp	pluskal_nih_10P_C8_id
ZVIWXYIZIRJDPV-LOOBPLDSSA-N	ZVIWXYIZIRJDPV	O=C(OCc1c(OC2OC(CO)C(O)C(O)C2O)c(O)ccc1)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3c(OC4OC(CO)C(O)C(O)C4O)c(O)ccc3)C21	O=C(OCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3)C21	ACon1_002204	ACon1_002204;NCGC00179726-01;NCGC00179726-03;BRD-A32570487-001-01-1;NCGC00179726-03_C40H44O22_1,4-Ethanonaphthalene-5,10-dicarboxylic acid, 1,4,4a,5,6,8a-hexahydro-5,10-dihydroxy-6,9-dioxo-, bis[[2-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]methyl] ester	876.232423	-6.498859999999984	both	nihnp	pluskal_nih_10P_C8_id
HEZIERXQNQUEDU-HOVFXXKWSA-N	HEZIERXQNQUEDU	CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	CHEBI:181844	CHEBI:181844;NCGC00381017-01;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi)-3-[(6-deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]-;NCGC00381017-01_C48H78O18_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi)-3-[(6-deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]-	942.518816	0.1405000000000059	both	nihnp	pluskal_nih_10P_C8_id
ANPBVQUWPQJORQ-LUOLIJAQSA-N	ANPBVQUWPQJORQ	CC1(C)CCC23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2OC2OCC(O)C(O)C2O)C3C1	CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1	NCGC00381008-01	NCGC00381008-01;NCGC00381008-01_C58H96O27_alpha-L-Arabinopyranoside, (3beta,5xi,9xi,16alpha,18xi)-13,28-epoxy-23-hydroxy-16-(pentopyranosyloxy)oleanan-3-yl O-beta-D-glucopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->2)]-	1224.613898	-4.275899999999989	both	nihnp	pluskal_nih_10P_C8_id
KSQNKZMAMGACTL-UHFFFAOYSA-N	KSQNKZMAMGACTL	CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1	CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1	cyclopeptine	cyclopeptine;CHEBI:71320;3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;MLS000876825;MEGxm0_000223;CHEMBL1708186;ACon0_000796;ACon1_001883;HMS2269D19;NCGC00180043-02;SMR000440584;BRD-A64690927-001-01-6;Q27139507;3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;3-Benzyl-4-methyl-3,4-dihydro-5H-1,4-benzodiazepine-2,5(1H)-dione;NCGC00180043-02_C17H16N2O2_1H-1,4-Benzodiazepine-2,5-dione, 3,4-dihydro-4-methyl-3-(phenylmethyl)-	280.121178	1.83197	positive	nihnp	pluskal_nih_10P_C9_id
BCCAHEPMXHPBGZ-BIUQQEHHSA-N	BCCAHEPMXHPBGZ	C=C1C(=O)OC2C1CCC(C)C(CCC(=O)O)C2(C)O	C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C(CCC(=O)O)C2(C)O	NCGC00381022-01	NCGC00381022-01;NCGC00381022-01_C15H22O5_2H-Cyclohepta[b]furan-7-propanoic acid, octahydro-8-hydroxy-6,8-dimethyl-3-methylene-2-oxo-, (3aS,6S,8aR)-	282.146724	1.7460999999999998	positive	nihnp	pluskal_nih_10P_C9_id
QVSFEOQJKPOOHP-UHFFFAOYSA-N	QVSFEOQJKPOOHP	C=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1	C=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1	2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid	2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid;CHEBI:181184;NCGC00347724-02;NCGC00347724-02_C21H32O4_2-{4a-Methyl-8-methylene-4-[(3-methylpentanoyl)oxy]decahydro-2-naphthalenyl}acrylic acid	348.23006	4.747800000000005	both	nihnp	pluskal_nih_10P_C9_id
BSTJXYXEZBMPBY-DKLDTKNUSA-N	BSTJXYXEZBMPBY	C=CC(C)(O)CCC=C(C)C(=O)OC1C(CO)OC(OC(C)(C=C)CCC=C(C)C(=O)O)C(O)C1OC(=O)C(C)=CCCC(C)(O)C=C	C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C	NCGC00381025-01	NCGC00381025-01;NCGC00381025-01_C36H54O12_2,7-Octadienoic acid, 6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-, (2E)-	678.361527	3.9875000000000025	both	nihnp	pluskal_nih_10P_C9_id
OIMUSOLEDHKDCV-WJHJMGTLSA-N	OIMUSOLEDHKDCV	C=CC(C)(O)CCC=C(C)C(=O)OC1C(CO)OC(OC(C)(C=C)CCC=C(C)C(=O)OC2OC(CO)C(O)C(O)C2O)C(O)C1OC(=O)C(C)=CCCC(C)(O)C=C	C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C	NCGC00381024-01	NCGC00381024-01;NCGC00381024-01_C42H64O17_beta-D-Glucopyranose, 1-O-[(2E)-6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-	840.414351	1.246000000000003	both	nihnp	pluskal_nih_10P_C9_id
HVNMJMDAMCBOTE-BMPWFYMVSA-N	HVNMJMDAMCBOTE	C=CC(C)(CCC=C(C)C(=O)OCC1OC(OC(C)(C=C)CCC=C(C)C(=O)OC2C(CO)OC(OC(C)(C=C)CCC=C(C)C(=O)O)C(O)C2O)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O	C=CC(C)(CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00381023-01	NCGC00381023-01;NCGC00381023-01_C48H74O22_(2E)-6-({4-O-[(2E)-6-({6-O-[(2E)-6-(beta-D-Glucopyranosyloxy)-2,6-dimethyl-2,7-octadienoyl]-beta-D-glucopyranosyl}oxy)-2,6-dimethyl-2,7-octadienoyl]-beta-D-glucopyranosyl}oxy)-2,6-dimethyl-2,7-octadienoic acid	1002.467174	-0.3640999999999923	negative	nihnp	pluskal_nih_10P_C9_id
CQWIBPNPRFMAOF-XRKGDRAJSA-N	CQWIBPNPRFMAOF	CC1OC(OC2C(O)CC3(C)C(C(O)CC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5OC5OCC(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(OC6OCC(O)(CO)C6O)C5O)CCC34C)C2(C)CO)C(O)C(O)C1O	CC1OC(O[C@H]2[C@@H](O)C[C@@]3(C)C([C@H](O)C[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(O)C(O)C5OC5OCC(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(OC6OCC(O)(CO)C6O)C5O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1O	NCGC00381020-01	NCGC00381020-01;NCGC00381020-01_C62H100O31_Hexopyranose, O-pentopyranosyl-(1->4)-O-pentopyranosyl-(1->4)-O--3-O-[tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]pentopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,18xi)-3-[(6-deoxyhexopyranosyl)oxy]-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl]-	1340.624856	-5.887300000000003	missing	nihnp	pluskal_nih_10P_C9_id
OTTJFHNMPMLQHK-XIEWPKKRSA-N	OTTJFHNMPMLQHK	CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C(OC(=O)C=CC=CC=CCCC)C(OC(C)=O)C12CO	C/C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C(OC(=O)/C=C/C=C/C=C/CCC)C(OC(C)=O)C12CO	SCHEMBL10014335	SCHEMBL10014335;NCGC00381026-01;NCGC00381026-01_C71H108O28_2,4,6-Decatrienoic acid, 16-(acetyloxy)-3-[[O-hexopyranosyl-(1->2)-O-hexopyranosyl-(1->3)-O-hexopyranuronosyl-(1->4)-6-deoxyhexopyranosyl]oxy]-28-hydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-15-yl ester, (2E,4E,6E)-	1408.702713	1.5779000000000116	missing	nihnp	pluskal_nih_10P_C9_id
LRVMOUROAVXZBI-UHFFFAOYSA-N	LRVMOUROAVXZBI	CC12CC(O)C(O)C=C1c1c(C(=O)O2)c(O)cc(O)c1	CC12CC(O)C(O)C=C1c1c(C(=O)O2)c(O)cc(O)c1	NCGC00381034-01	NCGC00381034-01;NCGC00381034-01_C14H14O6_6H-Dibenzo[b,d]pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7,9-tetrahydroxy-4a-methyl-	278.079038	-0.4984400000000001	negative	nihnp	pluskal_nih_10P_C10_id
XVTXMBZTDMASHY-JCHUFIKGSA-N	XVTXMBZTDMASHY	C=CCCC=CC#CCCCCCCCCC1C(=O)OC(C)C1O	C=CCC/C=C/C#CCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1O	CHEBI:181088	CHEBI:181088;NCGC00381032-01;(3R,4R,5R)-3-[(11E)-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyloxolan-2-one;NCGC00381032-01_C21H32O3_(3R,4R,5R)-3-[(11E)-11,15-Hexadecadien-9-yn-1-yl]-4-hydroxy-5-methyldihydro-2(3H)-furanone	332.235145	4.555400000000004	negative	nihnp	pluskal_nih_10P_C10_id
CQCKOPHUTBMXHC-UHFFFAOYSA-N	CQCKOPHUTBMXHC	CC(C)=CCc1c(O)c(C(=O)O)c(Oc2c(CO)cc(C)cc2O)cc1	CC(C)=CCc1c(O)c(C(=O)O)c(Oc2c(CO)cc(C)cc2O)cc1	MEGxm0_000261	MEGxm0_000261;ACon0_000346;ACon1_000493;NCGC00169025-02;2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methyl-phenoxy]-3-(3-methylbut-2-enyl)benzoic acid;NCGC00169025-02_C20H22O6_Benzoic acid, 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methyl-2-buten-1-yl)-	358.141638	1.82924	negative	nihnp	pluskal_nih_10P_C10_id
SLYDIPAXCVVRNY-WZUFQYTHSA-N	SLYDIPAXCVVRNY	CCC=CC(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O	CC/C=C\C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O	Pseurotin A	Pseurotin A;CHEBI:181046;BS-1392;NCGC00381039-01;8-benzoyl-2-[(Z)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione;NCGC00381039-01_C22H25NO8_8-Benzoyl-2-[(3Z)-1,2-dihydroxy-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione	431.158017	-0.05191	missing	nihnp	pluskal_nih_10P_C10_id
QTAIHYVDCKOYHV-UHFFFAOYSA-N	QTAIHYVDCKOYHV	COC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)C2(C)OC2C3C=CCC(C)CC1O	COC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)C2(C)OC2C3C=CCC(C)CC1O	NCGC00347846-02_C30H38N2O5_(1E)-6-Hydroxy-12-(1H-indol-3-ylmethyl)-7-methoxy-4,13,13a-trimethyl-5,6,7,8,12,12a,13,13a,14a,14b-decahydro-3H-cycloundeca[d]oxireno[f]isoindole-9,10(4H,11H)-dione	NCGC00347846-02_C30H38N2O5_(1E)-6-Hydroxy-12-(1H-indol-3-ylmethyl)-7-methoxy-4,13,13a-trimethyl-5,6,7,8,12,12a,13,13a,14a,14b-decahydro-3H-cycloundeca[d]oxireno[f]isoindole-9,10(4H,11H)-dione	506.278072	3.072870000000002	positive	nihnp	pluskal_nih_10P_C10_id
VNTDWOKCKOGMPX-UHFFFAOYSA-N	VNTDWOKCKOGMPX	CC(C)=CCCC1(C)Oc2c3c(c4CN(C(CCC(=O)O)C(=O)O)C(=O)c4c2)OC2C3C1CCC2(C)O	CC(C)=CCCC1(C)Oc2c3c(c4CN(C(CCC(=O)O)C(=O)O)C(=O)c4c2)OC2C3C1CCC2(C)O	NCGC00381038-01	NCGC00381038-01;NCGC00381038-01_C28H35NO8_2-[1-Hydroxy-1,4-dimethyl-4-(4-methyl-3-penten-1-yl)-7-oxo-2,3,3a,4,7,9,10a,10b-octahydro-5,10-dioxa-8-azadicyclopenta[b,def]phenanthren-8(1H)-yl]pentanedioic acid	513.236267	2.774550000000002	both	nihnp	pluskal_nih_10P_C10_id
DYFUVQSGLMQLRX-CGBUBQHTSA-N	DYFUVQSGLMQLRX	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(CO)C5CC[C@]43C)C2C1	NCGC00381031-01	NCGC00381031-01;NCGC00381031-01_C36H56O10_Olean-12-en-28-oic acid, 3-(beta-D-glucopyranuronosyloxy)-23-hydroxy-, (3beta,5xi,9xi,18xi)-	648.387348	4.122500000000002	negative	nihnp	pluskal_nih_10P_C10_id
INOKSQLHQGQUNF-UHFFFAOYSA-N	INOKSQLHQGQUNF	CC1=C(C)C(=O)OC(C(C)C2C(O)CC3C4C5OC5C5(O)CC(OC6OC(CO)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1	CC1=C(C)C(=O)OC(C(C)C2C(O)CC3C4C5OC5C5(O)CC(OC6OC(CO)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1	NCGC00347778-02	NCGC00347778-02;NCGC00347778-02_C34H52O12_1,5,16-Trihydroxy-26-oxo-6,7:22,26-diepoxyergost-24-en-3-yl hexopyranoside	652.345877	0.1621000000000025	both	nihnp	pluskal_nih_10P_C10_id
QCTMSISXUVDOLP-ULQIITFPSA-N	QCTMSISXUVDOLP	C=C(C)C(=O)OC1C(C=O)=CCCC(CO)=CC2OC(=O)C(=C)C2C1OC	C=C(C)C(=O)O[C@H]1/C(C=O)=C\CCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]1OC	NCGC00381047-01_C20H24O7_	NCGC00381047-01_C20H24O7_;CHEBI:182922;[(3aS,4S,5S,6E,11aR)-6-formyl-10-(hydroxymethyl)-4-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylprop-2-enoate;[(3aS,4S,5S,6E,11aR)-6-ormyl-10-(hydroxymethyl)-4-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-5-yl] 2-methylprop-2-enoate	376.152203	1.4248999999999998	both	nihnp	pluskal_nih_10P_C11_id
ZPHQZULZLQMWGY-ZZXKWVIFSA-N	ZPHQZULZLQMWGY	O=C(C=Cc1ccc(O)cc1)OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	NCGC00381043-01	NCGC00381043-01;NCGC00381043-01_C21H28O13_Hexopyranose, 2-O-hexopyranosyl-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-	488.152991	-3.944419999999998	both	nihnp	pluskal_nih_10P_C11_id
VJFDKEUBFXWWLI-LTDPXCIYSA-N	VJFDKEUBFXWWLI	CC(=O)OC1C(C)OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccccc2)C1OC(C)=O	CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccccc1	MEGxp0_000608	MEGxp0_000608;ACon1_000717;NCGC00169427-01;NCGC00169427-03;BRD-K88478020-001-01-2;NCGC00169427-03_C34H42O17_(1aS,1bS,2S,5aR,6S,6aS)-6-({3,4-Di-O-acetyl-6-deoxy-2-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	722.2422	-1.3873099999999916	both	nihnp	pluskal_nih_10P_C11_id
JBSTZXRMJYWRCO-ACMQGEPBSA-N	JBSTZXRMJYWRCO	COc1cc(OC)c(C(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1	COc1cc(OC)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1	MEGxm0_000224	MEGxm0_000224;ACon0_000998;ACon1_002371;NCGC00169908-01;NCGC00169908-02;BRD-A01628103-001-01-8;NCGC00169908-02_C37H41NO17_Benzoic acid, 2-[(2-O-acetyl-beta-D-glucopyranosyl)oxy]-4-[(2,4-dimethoxy-6-methylbenzoyl)oxy]-6-methyl-, 4-[[(1-carboxyethyl)amino]carbonyl]-3-hydroxy-5-methylphenyl ester	771.237449	-1.3772599999999895	both	nihnp	pluskal_nih_10P_C11_id
WIKNHJPJHDNAME-GFDZDSTDSA-N	WIKNHJPJHDNAME	CC(=CCCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)O	C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC[C@@]45C[C@@]35CC(O)[C@]12C)C(=O)O	NCGC00381046-01	NCGC00381046-01;NCGC00381046-01_C41H66O14_9,19-Cyclolanost-24-en-26-oic acid, 3-[(2-O-hexopyranosylpentopyranosyl)oxy]-12,15-dihydroxy-, (3beta,8xi,9beta,24E)-	782.445257	1.4627000000000023	both	nihnp	pluskal_nih_10P_C11_id
AQLCKWUMMOZIEY-UHFFFAOYSA-N	AQLCKWUMMOZIEY	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	124727-10-2	124727-10-2;Quinovic acid 3-O-(6-deoxyglucoside) 28-O-glucosyl ester;MEGxp0_001400;ACon1_000677;NCGC00169467-01;NCGC00169467-03;B0005-162717;NCGC00169467-03_C42H66O14_Hexopyranose, 1-O-[3-[(6-deoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl]-	794.445257	2.2645000000000017	negative	nihnp	pluskal_nih_10P_C11_id
JJWANZJMZLNMQD-FYHJDXDQSA-N	JJWANZJMZLNMQD	CC(=O)OC1CC(C)(C)CC2C13C(O)CC1(C)C4(C)CCC5C(C)(C)C(OC6OCC(OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC21OC3O	CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O	NCGC00381041-01	NCGC00381041-01;NCGC00381041-01_C54H88O24_(3beta,5xi,9xi,16alpha,18xi,22alpha,28S)-3-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,28-dihydroxy-13,28-epoxyoleanan-22-yl acetate	1120.566554	-2.212499999999985	both	nihnp	pluskal_nih_10P_C11_id
WCZBSKFQDBEVND-LQWBKSDVSA-N	WCZBSKFQDBEVND	CCCC=CC(=O)OC1CC(C)(C)CC2C13C(O)OC21CCC2C4(C)CCC(OC5OC(C(=O)O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6OC6OCC(O)(CO)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC2(C)C1(C)CC3OC(C)=O	CCC/C=C/C(=O)O[C@H]1CC(C)(C)CC2[C@]13[C@H](O)O[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]2(C)[C@]1(C)C[C@H]3OC(C)=O	ACon1_001927	ACon1_001927;NCGC00381045-01;NCGC00381045-01_C67H106O31_(3beta,5xi,9xi,16alpha,18xi,22alpha,28R)-16-Acetoxy-22-[(2E)-2-hexenoyloxy]-28-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid	1406.671807	-1.9986999999999864	missing	nihnp	pluskal_nih_10P_C11_id
WNMPQEGJLZLCFC-UHFFFAOYSA-N	WNMPQEGJLZLCFC	C=C1OC2CC(C(=O)O)C=CC2NC1=O	C=C1OC2CC(C(=O)O)C=CC2NC1=O	CHEBI:182267	CHEBI:182267;NCGC00381049-01;NCGC00381049-01_C10H11NO4_;2-METHYLIDENE-3-OXO-4A,7,8,8A-TETRAHYDRO-4H-1,4-BENZOXAZINE-7-CARBOXYLIC ACID	209.068808	0.0443999999999998	missing	nihnp	pluskal_nih_10P_C12_id
YSXFDQZXVFAMSB-TWGQIWQCSA-N	YSXFDQZXVFAMSB	C=C1CC(=O)C2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)C(C)=CC	C=C1CC(=O)C2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C	CHEBI:181235	CHEBI:181235;NCGC00381057-01;NCGC00381057-01_C20H24O7_;(10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate	376.152203	1.3996999999999995	negative	nihnp	pluskal_nih_10P_C12_id
DFGYGTWTXGTQIC-UHFFFAOYSA-N	DFGYGTWTXGTQIC	CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3(O)C12C)C(C)C	CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3(O)C12C)C(C)C	CHEBI:182592	CHEBI:182592;NCGC00381056-01;(9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl) 2-acetamido-3-methylbutanoate;(9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-9-yl) 2-acetamido-3-methylbutanoate;NCGC00381056-01_C22H33NO6_Valine, N-acetyl-, 1,3,5,5a,6,7,8,9,9a,9b-decahydro-9b-hydroxy-6,6,9a-trimethyl-3-oxonaphtho[1,2-c]furan-9-yl ester	407.230788	2.119399999999999	both	nihnp	pluskal_nih_10P_C12_id
AVBLSPPEZPLINV-LPUDELNJSA-N	AVBLSPPEZPLINV	CC(O)C(O)C=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12	MEGxm0_000354	MEGxm0_000354;ACon0_000516;ACon1_000330;CHEBI:182353;NCGC00169179-01;NCGC00169179-04;[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate;[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate;NCGC00169179-03![(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate;NCGC00169179-04_C23H32O7_(5R,9aS,9bS)-9b-Hydroxy-6,6,9a-trimethyl-1-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-5-yl (2E,4E)-6,7-dihydroxy-2,4-octadienoate	420.214803	1.8127999999999995	negative	nihnp	pluskal_nih_10P_C12_id
YEOVVCBEYCCOOP-VGOFMYFVSA-N	YEOVVCBEYCCOOP	CC(C)=CCCC(C)=CCc1c(O)c(C2OC(=O)c3c2c(O)cc(C(=O)O)c3)c(O)cc1	CC(C)=CCC/C(C)=C/Cc1c(O)c(C2OC(=O)c3c2c(O)cc(C(=O)O)c3)c(O)cc1	NCGC00381048-01	NCGC00381048-01;NCGC00381048-01_C25H26O7_	438.167853	3.335820000000002	missing	nihnp	pluskal_nih_10P_C12_id
ZFKOTULZHLMUJE-UHFFFAOYSA-N	ZFKOTULZHLMUJE	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(O)(CCC13C)OC4(C)C)O2	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(O)(CCC13C)OC4(C)C)O2	NCGC00347804-02	NCGC00347804-02;NCGC00347804-02_C25H32O8_2,20-Dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0~1,17~.0~4,16~.0~6,14~.0~8,12~]tricosa-6(14),7,12-trien-11-one	460.209718	1.6151599999999993	positive	nihnp	pluskal_nih_10P_C12_id
XVPVYSHSGBUSAR-RPGLOVOBSA-N	XVPVYSHSGBUSAR	COc1c(OCC=C(C)CCC=C(C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1	COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1	NCGC00381051-01	NCGC00381051-01;NCGC00381051-01_C29H39NO8_2-(4-Hydroxy-6-methoxy-1-oxo-5-{[(2E,6Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid	529.267567	3.9759500000000014	both	nihnp	pluskal_nih_10P_C12_id
JYQIWENZJDPRSV-WHJIMDRXSA-N	JYQIWENZJDPRSV	CC1OC(OCC2OC(OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00381053-01	NCGC00381053-01;(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;NCGC00381053-01_C31H44O12_beta-D-Glucopyranoside, 5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-	608.283277	-0.553939999999999	both	nihnp	pluskal_nih_10P_C12_id
XLWWERNKTLITEF-FOUFQHLJSA-N	XLWWERNKTLITEF	CC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2	CC1=CCC2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2	DTXSID10878535	DTXSID10878535;2-[(2'R,8R,8As)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid;1438-57-9;MEGxp0_000954;SCHEMBL5085539;ACon1_001186;CHEBI:182124;NCGC00169595-01;NCGC00169595-03;BRD-A71384443-001-01-2;NCGC00169595-03_C20H32O3_[(2R,5R,8a'S)-2',5,5',5',8a'-Pentamethyl-4,4a',5,5',6',7',8',8a'-octahydro-3H,4'H-spiro[furan-2,1'-naphthalen]-5-yl]acetic acid	320.235145	4.951600000000004	positive	nihnp	pluskal_nih_10P_E2_id
WTOYNGQRGOLPNU-UHFFFAOYSA-N	WTOYNGQRGOLPNU	CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4	CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4	MEGxp0_000018	MEGxp0_000018;ACon0_000578;ACon1_000056;CHEBI:172335;6,18,19-Trihydroxytrachyloban-2-one;NCGC00168836-01;NCGC00168836-03;BRD-A24129657-001-01-0;NCGC00168836-03_C20H30O4_6,18,19-Trihydroxytrachyloban-2-one;3-hydroxy-5,5-bis(hydroxymethyl)-9,13-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-7-one	334.214409	1.7598	negative	nihnp	pluskal_nih_10P_E2_id
DUQSSEQKLJQACA-QPQUHBLXSA-N	DUQSSEQKLJQACA	C=C1C(=O)OC2C=C(C)C(=O)C=CC(C)(O)CC(OC(=O)C(C)C)C12	C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	NCGC00380850-01	NCGC00380850-01;NCGC00380850-01_C19H24O6_Propanoic acid, 2-methyl-, (3aR,4R,6R,7E,10E,11aR)-2,3,3a,4,5,6,9,11a-octahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,9-dioxocyclodeca[b]furan-4-yl ester	348.157288	1.8783	negative	nihnp	pluskal_nih_10P_E2_id
SGQJDTLFQCDZGS-UQEKQVNISA-N	SGQJDTLFQCDZGS	O=C1OCc2c1c(O)c1c(OC3OC(CO)C(O)C(O)C3O)cccc1c2	O=C1OCc2c1c(O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc1c2	MEGxp0_000115	MEGxp0_000115;ACon0_001465;ACon1_000510;NCGC00169010-01;NCGC00169010-02;BRD-K07117576-001-01-2;NCGC00169010-02_C18H18O9_Naphtho[2,3-c]furan-1(3H)-one, 8-(beta-D-glucopyranosyloxy)-9-hydroxy-	378.095082	-2.068159999999999	both	nihnp	pluskal_nih_10P_E2_id
OJISWUQNQQWEND-FCVLBCLDSA-N	OJISWUQNQQWEND	CSC(=O)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32	CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32	PAEDEROSIDE	PAEDEROSIDE;20547-45-9;CHEBI:7888;CHEMBL517133;MEGxp0_000910;ACon0_001258;ACon1_000548;carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester;AC1L9CTB;SCHEMBL422181;HY-N2432;AKOS037515167;NCGC00168973-01;NCGC00168973-03;MS-28054;CS-0022650;C09795;BRD-K18630277-001-01-3;Q27107605;NCGC00168973-03_C18H22O11S_Carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester	446.088283	-1.3595000000000002	negative	nihnp	pluskal_nih_10P_E2_id
NGGMYCMLYOUNGM-HCNIIHBUSA-N	NGGMYCMLYOUNGM	COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C	COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C	23110-15-8	"23110-15-8;MLS002702991;SMR001566800;NCGC00163699-01;MEGxm0_000010;SCHEMBL6953272;CHEMBL1396346;ACon0_000963;BDBM95462;cid_45281154;NCGC00163699-03;LS-15155;J-014992;Fumagillin from Aspergillus fumigatus, >=90%, powder;(2E,4E,6E,8E)-10-(((3R,4S,5S,6R)-5-methoxy-4-((2R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro[2.5]octan-6-yl)oxy)-10-oxodeca-2,4,6,8-tetraenoic acid;""(2E,4E,6E,8E)-10-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)-2-oxiranyl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid;N-phenylaniline"";""(2E,4E,6E,8E)-10-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxidanylidene-deca-2,4,6,8-tetraenoic acid;N-phenylaniline"";""(2E,4E,6E,8E)-10-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid;N-phenylaniline"";""diphenylamine;(2E,4E,6E,8E)-10-keto-10-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]deca-2,4,6,8-tetraenoic acid"";NCGC00163699-03_C26H34O7_2,4,6,8-Decatetraenedioic acid, mono[5-methoxy-4-[2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl] ester, (2E,4E,6E,8E)-"	458.230453	3.915400000000004	positive	nihnp	pluskal_nih_10P_E2_id
UWRDCNVTKORVMI-QSQWZJICSA-N	UWRDCNVTKORVMI	CC(=O)OCC12C(=O)CC(C)C3(CC(c4cocc4)OC3=O)C1CCC(OC(C)=O)C21CO1	CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	MEGxp0_000907	MEGxp0_000907;ACon0_000192;ACon1_000354;NCGC00169156-01;NCGC00169156-03;BRD-K38310282-001-01-1;(2R,2'S,4'aS,5'R,5''S,6'R,8'aS)-2'-(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2'',8'-dioxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-ylmethyl acetate;NCGC00169156-03_C24H28O9_[(2'R,3R,4a'S,5S,5'R,6'S,8a'S)-6'-Acetoxy-5-(3-furyl)-2'-methyl-2,4'-dioxooctahydrodispiro[furan-3,1'-naphthalene-5',2''-oxiran]-4a'(2'H)-yl]methyl acetate	460.173332	2.4683900000000003	both	nihnp	pluskal_nih_10P_E2_id
JPLOCWOFCUFHBG-UHFFFAOYSA-N	JPLOCWOFCUFHBG	COc1c(OC)cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)cc1	COc1c(OC)cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)cc1	NCGC00380852-01	NCGC00380852-01;NCGC00380852-01_C24H30O13_2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 3,4-dimethoxybenzoate	526.168641	-2.687929999999996	both	nihnp	pluskal_nih_10P_E2_id
IVGBZDPNMAOBQK-UHFFFAOYSA-N	IVGBZDPNMAOBQK	Cc1c(O)cc2c(c1O)COC1(O)CCCOC21	Cc1c(O)cc2c(c1O)COC1(O)CCCOC21	NCGC00380856-01	NCGC00380856-01;NCGC00380856-01_C13H16O5_8-Methyl-3,4,6,10b-tetrahydropyrano[3,2-c]isochromene-4a,7,9(2H)-triol	252.099774	0.3875699999999999	missing	nihnp	pluskal_nih_10P_E3_id
OOXBEOHCOCMKAC-UTOQUPLUSA-N	OOXBEOHCOCMKAC	C=CCC=CCC=CCCCCCCCc1cc(O)cc(O)c1	C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1	Cardol triene	Cardol triene;79473-24-8;5-(pentadeca-8,11,14-trien-1-yl)resorcinol;5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol;CHEMBL459603;5-(8Z,11Z,14-Pentadecatrienyl)resorcinol;CHEBI:52680;5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol;(8Z,11Z)-5-(pentadeca-8,11,14-trien-1-yl)resorcinol;1,3-Benzenediol,5-(8Z,11Z)-8,11,14-pentadecatrien-1-yl-;5-{8(Z),11(Z),14-pentadecatrienyl}resorcinol;5-pentadecatrienyl resorcinol;5-((8Z,11Z)-pentadeca-8,11,14-trien-1-yl)benzene-1,3-diol;MEGxp0_000811;SCHEMBL2467234;ACon1_000596;DTXSID30872873;1,3-Benzenediol, 5-(8Z,11Z)-8,11,14-pentadecatrienyl-;Cardol 8'Z,11'Z,14'-Triene;BDBM50292425;LMPK15030022;NCGC00168928-01;NCGC00168928-02;BRD-K89787085-001-01-7;Q27123547;1,3-Benzenediol,5-(8Z,11Z)-8,11,14-pentadecatrienyl-;5-((8Z,11Z)-pentadeca-8,11,14-trien-1-yl)resorcinol;NCGC00168928-02_C21H30O2_5-[(8Z,11Z)-8,11,14-Pentadecatrien-1-yl]-1,3-benzenediol	314.22458	5.079970000000007	negative	nihnp	pluskal_nih_10P_E3_id
NOFOAYPPHIUXJR-APNQCZIXSA-N	NOFOAYPPHIUXJR	CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO	C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO	aphidicolin	aphidicolin;38966-21-1;(+)-Aphidicolin;(+/-)-Aphidicolin;ICI 69653;NSC-234714;Aphidicolin, (+/-)-;NSC234714;(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol;6B3F8QW8TU;CHEMBL29711;MLS000069677;CHEBI:2766;69926-98-3;192TJ6PP19;9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol, 3,17-dihydroxy-4-methyl-, (3alpha,4alpha,5alpha,17alpha)-;SMR000058538;8,11|A-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol,tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-;8,11a-Methano-11ah-cyclohepta(a)naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-rel-;Rel-(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol;NSC 234714;CCRIS 1783;ICI-69653;MFCD00083214;UNII-6B3F8QW8TU;aphidicholin;aphidocolin;BRN 4689958;UNII-192TJ6PP19;bis(hydroxymethyl)-dimethyl-[?]diol;Aphidicolin from Nigrospora sphaerica;ne-3,9-diol;APHIDICOLIN [MI];Opera_ID_1321;CBiol_001873;BSPBio_001438;KBioGR_000158;KBioSS_000158;SCHEMBL183956;cid_457964;MEGxm0_000277;Aphidicolin, analytical standard;DTXSID5036711;ACon0_000080;ACon1_000511;BCBcMAP01_000163;KBio2_000158;KBio2_002726;KBio2_005294;KBio3_000315;KBio3_000316;Bio1_000159;Bio1_000648;Bio1_001137;Bio2_000158;Bio2_000638;HMS1361H20;HMS1791H20;HMS1989H20;HMS3402H20;HY-N6733;BDBM50090910;HB3690;AKOS027470273;Aphidicolin - CAS 38966-21-1;AT25347;CCG-208640;IDI1_033908;SMP1_000025;NCGC00023142-03;NCGC00023142-04;NCGC00023142-05;NCGC00023142-06;8,11a-Methano-11aH-cyclohepta(a)naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R-(3-alpha,4-alpha,4a-alpha,6a-beta,8-beta,9-beta,11a-beta,11b-beta))-;BA162709;3alpha,16,17,18-tetrahydroxyaphidicolone;CS-0033151;Q27453425;4B15B386-8738-48FE-80DB-5BA3406098DD;Aphidicolin from Nigrospora sphaerica, >=98% (HPLC), powder;(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0[1,10].0[2,7]]hexadecane-5,13-diol;(3alpha,4alpha,5alpha,17alpha)-3,17-dihydroxy-4-methyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol;(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-Tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-8,11a-methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol;2ZE;6,13-di(hydroxymethyl)-2,6-dimethyl-(1S,2S,5R,6R,7R)-tetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol;6,13-di(hydroxymethyl)-2,6-dimethyl-(1S,2S,5R,6R,7R,10S,12R,13R)-tetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol (Aphidicolin);6,13-di(hydroxymethyl)-2,6-dimethyl-(1S,2S,5R,6R,7R,10S,12R,13R)-tetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol(Aphidicolin);8,11A-METHANO-11AH-CYCLOHEPTA(A)NAPHTHALENE-4,9-DIMETHANOL, TETRADECAHYDRO-3,9-DIHYDROXY-4,11B-DIMETHYL-, (3R,4R,4AR,6AS,8R,9R,11AS,11BS)-;8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3S,4R,4aR,6aS,8R,9R,11aS,11bS)-;9,15-CYCLO-C,18-DINOR-14,15-SECOANDROSTANE-4,17-DIMETHANOL, 3,17-DIHYDROXY-4-METHYL-, (3.ALPHA.,4.ALPHA.,5.ALPHA.,17.ALPHA.)-;NCGC00023142-06_C20H34O4_8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-	338.24571	2.0858000000000003	missing	nihnp	pluskal_nih_10P_E3_id
UXVPWKDITRJELA-YLPFRIKTSA-N	UXVPWKDITRJELA	CC(C)c1c(O)c(O)c2c(c1)C1OC(=O)C23CCCC(C)(C)C3C1O	CC(C)c1c(O)c(O)c2c(c1)[C@H]1OC(=O)[C@@]23CCCC(C)(C)C3[C@H]1O	NCGC00380859-01	NCGC00380859-01;NCGC00380859-01_C20H26O5_(5xi,6alpha,7beta)-6,11,12-Trihydroxy-7,20-epoxyabieta-8,11,13-trien-20-one	346.178024	2.1687500000000006	negative	nihnp	pluskal_nih_10P_E3_id
QQNSARJGBPMQDI-MZVUKIKXSA-N	QQNSARJGBPMQDI	COc1c(C(C)C)cc2CCC3C(C)(C)CCCC3(C(=O)O)c2c1O	COc1c(C(C)C)cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2c1O	MEGxp0_000679	MEGxp0_000679;ACon0_000972;ACon1_002333;NCGC00169945-01;NCGC00169945-03;BRD-A53266121-001-01-2;(4aR)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;NCGC00169945-03_C21H30O4_4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5-hydroxy-6-methoxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR)-	346.214409	3.530150000000002	negative	nihnp	pluskal_nih_10P_E3_id
AQBQBBLJTDSVLC-NXJFSOFMSA-N	AQBQBBLJTDSVLC	C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(C)=O	C=C1[C@H]2CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(C2)[C@H]1OC(C)=O	NCGC00380860-01	NCGC00380860-01;NCGC00380860-01_C22H32O4_15-Acetoxykaur-16-en-18-oic acid	360.23006	4.581700000000003	negative	nihnp	pluskal_nih_10P_E3_id
GXQZOQHVBGNFHI-CZQCRYLRSA-N	GXQZOQHVBGNFHI	CC(=O)OCC12C(=O)CC(C)C3(CC(c4cocc4)OC3OC(C)=O)C1CCCC21CO1	CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)O[C@H]3OC(C)=O)[C@H]1CCC[C@]21CO1	Gnaphalidin	Gnaphalidin;MEGxp0_000709;ACon0_000193;NCGC00380853-01;NCGC00380853-01_C24H30O8_Dispiro[furan-3(2H),1'(5'H)-naphthalene-5',2''-oxiran]-4'(6'H)-one, 2-(acetyloxy)-4'a-[(acetyloxy)methyl]-5-(3-furanyl)octahydro-2'-methyl-, (2S,2'R,3R,4a'S,5S,5'R,8a'R)-	446.194068	3.289390000000002	positive	nihnp	pluskal_nih_10P_E3_id
NJYMCMBDFMRROK-UHFFFAOYSA-N	NJYMCMBDFMRROK	COC1C(O)C(OC2CCC3(C)C(CCC45CCC6C7(COC(=O)C7)OC4(O)C6(C)CCC35)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	COC1C(O)C(OC2CCC3(C)C(CCC45CCC6C7(COC(=O)C7)OC4(O)C6(C)CCC35)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	MEGxp0_000920	MEGxp0_000920;ACon0_000970;NCGC00380855-01;NCGC00380855-01_C42H66O19_7'-Hydroxy-8',12'-dimethyl-5-oxodihydrospiro[furan-3,5'-[6]oxapentacyclo[9.8.0.0~1,7~.0~4,8~.0~12,17~]nonadecan]-15'-yl hexopyranosyl-(1->4)hexopyranosyl-(1->4)-6-deoxy-3-O-methylhexopyranoside	874.41983	-1.6809999999999912	both	nihnp	pluskal_nih_10P_E3_id
CAHQQYHQUHYOGU-KLQKCIPISA-N	CAHQQYHQUHYOGU	CC1=CCCC2=CC(OC2=O)C(C)(C)C=CC1=O	C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O	(3Z,6E)-2,2,6-trimethyl-12-oxabicyclo[8.2.1]trideca-3,6,10(13)-triene-5,11-dione	(3Z,6E)-2,2,6-trimethyl-12-oxabicyclo[8.2.1]trideca-3,6,10(13)-triene-5,11-dione;NCGC00380862-01_C15H18O3_(4E,7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione	246.125594	2.729800000000001	positive	nihnp	pluskal_nih_10P_E4_id
JNELTBHOLOQEJH-LPULDKDHSA-N	JNELTBHOLOQEJH	CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CC(O)CC21C	C/C(=C/CO)CC[C@H]1[C@]2(C)C[C@H](O)CC(C)(C)[C@H]2CC[C@]1(C)O	NCGC00347368-02	NCGC00347368-02;13-Labdene-2,8,15-triol (ent-2a,8a,13E)-form);(2R,4aR,7S,8S,8aR)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,7-diol;NCGC00347368-02_C20H36O3_(1S,2S,4aR,7R,8aR)-1-[(3Z)-5-Hydroxy-3-methyl-3-penten-1-yl]-2,5,5,8a-tetramethyldecahydro-2,7-naphthalenediol	324.266445	3.669600000000003	missing	nihnp	pluskal_nih_10P_E4_id
HUSISCNTLUEZCN-PDBXOOCHSA-N	HUSISCNTLUEZCN	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O	NCGC00380867-01_C27H46O9_9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)-	NCGC00380867-01_C27H46O9_9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)-;[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate;171520-42-6;CHEBI:139416;NCGC00380867-01	514.314183	2.2964999999999995	both	nihnp	pluskal_nih_10P_E4_id
VPUNMTHWNSJUOG-JGFVFIPGSA-N	VPUNMTHWNSJUOG	COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O	CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O	MEGxp0_000921	MEGxp0_000921;ACon0_000807;ACon1_001312;NCGC00180641-01;NCGC00180641-02;BRD-A17379494-001-01-7;NCGC00180641-02_C30H46O8_Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-, (3beta,5beta,8xi,9xi,17alpha)-	534.319268	3.110200000000002	negative	nihnp	pluskal_nih_10P_E4_id
LRHHPZILMPIMIY-GGKKSNITSA-N	LRHHPZILMPIMIY	COc1c(O)cc(C=CC(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)cc1	COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1	Minecoside	Minecoside;51005-44-8;CHEBI:69801;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;MEGxp0_001246;CHEMBL2059079;ACon1_001327;DTXSID801345776;Minecoside, >=85% (LC/MS-ELSD);NCGC00180624-01;NCGC00180624-03;BRD-K85631637-001-01-4;Q27138142;[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;NCGC00180624-03_C25H30O13_2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, (1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E)-	538.168641	-2.5913299999999966	negative	nihnp	pluskal_nih_10P_E4_id
WJZFXCPBSLOUNH-CTWANCMXSA-N	WJZFXCPBSLOUNH	CC(=O)OC12CC(C)C(O)C1C=C(COC1OC(CO)C(O)C(O)C1O)CCC1C(C=C(C)C2=O)C1(C)C	CC(=O)OC12CC(C)C(O)C1/C=C(/COC1OC(CO)C(O)C(O)C1O)CCC1C(/C=C(\C)C2=O)C1(C)C	CHEBI:182446	CHEBI:182446;NCGC00380865-01;[(3E,10E)-13-hydroxy-3,6,6,14-tetramethyl-2-oxo-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] acetate;NCGC00380865-01_C28H42O10_4H-Cyclopenta[a]cyclopropa[f]cycloundecen-4-one, 4a-(acetyloxy)-9-[(hexopyranosyloxy)methyl]-1,1a,4a,5,6,7,7a,10,11,11a-decahydro-7-hydroxy-1,1,3,6-tetramethyl-, (8E)-	538.277798	0.6294999999999995	both	nihnp	pluskal_nih_10P_E4_id
SMTKSCGLXONVGL-UPIRYGIPSA-N	SMTKSCGLXONVGL	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CCOC(=O)c1cc(O)c(O)c(O)c1	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1	Cornuside	Cornuside;131189-57-6;7-galloylsecologanol;comuside;7-o-galloylsecologanol;CHEMBL4872792;MFCD21606970;AKOS030530330;NCGC00380868-01;AC-34772;AS-78897;2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(ss-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-;NCGC00380868-01_C24H30O14_Methyl (2S,3R,4S)-2-(beta-D-glucopyranosyloxy)-4-{2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl}-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate	542.163556	-2.443539999999997	both	nihnp	pluskal_nih_10P_E4_id
DZVIFFMYEULLBY-NSOPSRGASA-N	DZVIFFMYEULLBY	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1	MEGxp0_000914	MEGxp0_000914;ACon1_001380;NCGC00180568-01;NCGC00180568-03;BRD-A60328871-001-01-3;NCGC00180568-03_C36H58O11_1-O-[(2alpha,3beta,5xi,6beta,9xi,18xi)-2,3,6,23-Tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	666.397913	1.4060999999999992	both	nihnp	pluskal_nih_10P_E4_id
KJGOARVXLMFYCA-UHFFFAOYSA-N	KJGOARVXLMFYCA	O=C1OCC(c2ccccc2)=C1Cc1ccccc1	O=C1OCC(c2ccccc2)=C1Cc1ccccc1	Ralfuranone L	Ralfuranone L;NCGC00380870-01;4-Phenyl-3-(phenylmethyl)-2(5H)-furanone, >=95% (LC/MS-UV);NCGC00380870-01_C17H14O2_2(5H)-Furanone, 4-phenyl-3-(phenylmethyl)-	250.09938	3.1302800000000017	positive	nihnp	pluskal_nih_10P_E5_id
VYUGROORELIDOB-MOHQOPMHSA-N	VYUGROORELIDOB	CC=CC=CC=CC(=O)OC1C=C(CO)C(O)(CO)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12	USTUSOLATE A	USTUSOLATE A;[(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate;1136611-58-9;MEGxm0_000039;ACon0_000049;NCGC00380885-01;NCGC00380885-01_C23H34O5_2,4,6-Octatrienoic acid, (1R,4S,4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydro-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-1-naphthalenyl ester, (2E,4E,6E)-	390.240624	3.075000000000001	missing	nihnp	pluskal_nih_10P_E5_id
IQBUQLYYAHHCGX-VRTAWDDNSA-N	IQBUQLYYAHHCGX	C=C1C2(C=CC(=O)OC2(C)C)CCC2(C)C13OC14C(=O)OC(C)(C(=C)C12C(=O)OC4C)C3O	C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O	CHEMBL4534615	CHEMBL4534615;NCGC00179938-01;NCGC00179938-02;BRD-K36489961-001-01-3;NCGC00179938-02_C25H28O8_(1'S,2'R,3R,7'R,8'R,9'S,13'R)-8'-Hydroxy-2,2,2',9',13'-pentamethyl-6',16'-bis(methylene)-6H-spiro[pyran-3,5'-[10,14,17]trioxapentacyclo[7.6.1.1~7,12~.0~1,12~.0~2,7~]heptadecane]-6,11',15'-trione	456.178418	1.9064	negative	nihnp	pluskal_nih_10P_E5_id
DJDISCKFJXDADJ-COUYJTLKSA-N	DJDISCKFJXDADJ	CC(CCc1ccc(O)cc1)OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O	CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@@H]2OC(CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	MEGxp0_000341	MEGxp0_000341;CHEBI:182273;NCGC00380875-01;(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol;4-(4-Hydroxyphenyl)-2-butanyl 6-O-[(4xi)-alpha-L-threo-pentofuranosyl]-beta-D-glucopyranoside;NCGC00380875-01_C21H32O11_4-(4-Hydroxyphenyl)-2-butanyl 6-O-[(4xi)-alpha-L-threo-pentofuranosyl]-beta-D-glucopyranoside	460.194462	-2.524019999999997	both	nihnp	pluskal_nih_10P_E5_id
LWSJXQHGEHCKGM-UPOGJTRQSA-N	LWSJXQHGEHCKGM	O=C(OC1C2CC3OCC(O)(C1Cl)C2C(OC1OC(CO)C(O)C(O)C1O)O3)c1cc(O)c(O)cc1	O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1cc(O)c(O)cc1	NCGC00380871-01	NCGC00380871-01;NCGC00380871-01_C22H27ClO13_(1R,4S,5R,6S,7R,8S)-5-Chloro-9-(beta-D-glucopyranosyloxy)-4-hydroxy-2,10-dioxatricyclo[5.3.1.0~4,8~]undec-6-yl 3,4-dihydroxybenzoate	534.114019	-2.852629999999997	negative	nihnp	pluskal_nih_10P_E5_id
AEBORMNUOJEQOL-OWDFILOBSA-N	AEBORMNUOJEQOL	CC1(O)CCC2C(C(=O)O)=COC(OC3OC(COC(=O)C=Cc4cc(O)c(O)cc4)C(O)C(O)C3O)C21	C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(O)c(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	MEGxp0_000769	MEGxp0_000769;ACon1_000659;NCGC00169485-01;NCGC00169485-03;BRD-K87639704-001-01-3;(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid;NCGC00169485-03_C25H30O13_Cyclopenta[c]pyran-4-carboxylic acid, 1-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, (1S,4aS,7S,7aS)-	538.168641	-1.3991299999999989	negative	nihnp	pluskal_nih_10P_E5_id
OZDABLANSWPSGY-UHFFFAOYSA-N	OZDABLANSWPSGY	COC(=O)c1c(OC2OC(CO)C(O)C(O)C2O)c2ccccc2c(OC2OC(CO)C(O)C(O)C2O)c1CC=C(C)C	COC(=O)c1c(OC2OC(CO)C(O)C(O)C2O)c2ccccc2c(OC2OC(CO)C(O)C(O)C2O)c1CC=C(C)C	2-Carbomethoxy-3-prenyl-1,4-naphthohydroquinone-di-O-beta-D-glucoside	2-Carbomethoxy-3-prenyl-1,4-naphthohydroquinone-di-O-beta-D-glucoside;ACon0_000917;NCGC00380876-01;FT-0775902;NCGC00380876-01_C29H38O14_Methyl 1,4-bis(beta-D-glucopyranosyloxy)-3-(3-methyl-2-buten-1-yl)-2-naphthoate	610.226156	-2.970159999999992	both	nihnp	pluskal_nih_10P_E5_id
LXAMCLNOVGHDMD-UHFFFAOYSA-N	LXAMCLNOVGHDMD	CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CC(O)C6(C)CCC45C)C3(C)C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CC(O)C6(C)CCC45C)C3(C)C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O	MEGxp0_000371	MEGxp0_000371;NCGC00380873-01;NCGC00380873-01_C47H74O16_	894.497686	2.2914000000000025	both	nihnp	pluskal_nih_10P_E5_id
FXKCXGBBUBCRPU-QHSBEEBCSA-N	FXKCXGBBUBCRPU	C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1	C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1	ilicic acid	"ilicic acid;4586-68-9;1268477-79-7;2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid;2-((2R,4AR,8R,8aR)-8-hydroxy-4a,8-dimethyldecahydronaphthalen-2-yl)acrylic acid;vachanic acid;CHEMBL408129;MEGxp0_000659;ACon1_002392;CHEBI:181639;AKOS032428137;NCGC00169889-01;NCGC00169889-02;BRD-K44501162-001-01-2;""(2R,4aR,8R,8aR)-Decahydro-8-hydroxy-4a,8-dimethyl--methylene-2-naphthaleneacetic acid; Vachanic acid"";NCGC00169889-02_C15H24O3_2-[(2R,4aR,8R,8aR)-8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl]acrylic acid"	252.172545	2.984700000000002	negative	nihnp	pluskal_nih_10P_E6_id
NOZAJYKZMCFNFG-WULVTUHRSA-N	NOZAJYKZMCFNFG	C=C(CO)C(=O)OC1CC(C)=CCCC(CO)=CC2OC(=O)C(=C)C21	C=C(CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	Onopordopicrin	Onopordopicrin;19889-00-0;CHEBI:7776;MEGxp0_001130;ACon1_000389;DTXSID901099629;NCGC00380889-01;C09520;Q27107580;2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester;NCGC00380889-01_C19H24O6_(3aR,4S,6E,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-(hydroxymethyl)acrylate	348.157288	1.5934	missing	nihnp	pluskal_nih_10P_E6_id
OLFRCQFNQXYDGW-NDOBWRGRSA-N	OLFRCQFNQXYDGW	COc1c(CCC(=O)O)c(OC2OC(CO)C(O)C(O)C2O)c2ccoc2c1	COc1c(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2c1	MEGxp0_000647	MEGxp0_000647;ACon1_000592;NCGC00168932-01;NCGC00168932-02;BRD-K12948134-001-01-8;NCGC00168932-02_C18H22O10_5-Benzofuranpropanoic acid, 4-(beta-D-glucopyranosyloxy)-6-methoxy-	398.121297	-1.7706499999999967	both	nihnp	pluskal_nih_10P_E6_id
GIUVFWDLNFDKHT-PLYMMSKXSA-N	GIUVFWDLNFDKHT	C=C(C=O)C1(O)CC2(C)C(=CC1=O)C=CC(OC(=O)C=CC=CC(C)CC)C2C	C=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@H](C)CC)[C@@H]2C	NCGC00380891-01	NCGC00380891-01;NCGC00380891-01_C24H30O5_2,4-Octadienoic acid, 6-methyl-, (1R,2S,7R,8aR)-7-(1-formylethenyl)-1,2,6,7,8,8a-hexahydro-7-hydroxy-1,8a-dimethyl-6-oxo-2-naphthalenyl ester, (2E,4E,6R)-	398.209324	3.6543000000000014	missing	nihnp	pluskal_nih_10P_E6_id
YYLAARMDRFESOL-CVAYNVNESA-N	YYLAARMDRFESOL	CC1C(=O)N2c3ccccc3C3(O)CC4C(=O)NC(C)(c5nc6ccccc6c(=O)n54)N1C23	C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23	MEGxm0_000130	MEGxm0_000130;CHEMBL2229119;SCHEMBL12931230;ACon0_000208;ACon1_001166;CHEBI:181521;NCGC00169614-01;NCGC00169614-02;C22149;(1S,3S,12S,14R,27S)-12-hydroxy-1,3-dimethyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione;NCGC00169614-02_C24H21N5O4_(1S,3S,12S,14R,27S)-12-Hydroxy-1,3-dimethyl-2,5,15,23,25-pentaazaheptacyclo[12.10.2.1~2,5~.0~6,11~.0~12,27~.0~15,24~.0~17,22~]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione	443.159354	0.8898399999999993	both	nihnp	pluskal_nih_10P_E6_id
LCDHGZGHZZLGHK-UHFFFAOYSA-N	LCDHGZGHZZLGHK	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(CCC13C)OC4(C)CO)O2	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(CCC13C)OC4(C)CO)O2	NCGC00380890-01	NCGC00380890-01;NCGC00380890-01_C26H34O9_12H-3,5a-Epoxy-5H-furo[3,4-i]oxepino[4,3-a]xanthen-12-one, 1,2,3,6,7,7a,10,14,14a,14b-decahydro-6-hydroxy-5-(hydroxymethyl)-3,13-dimethoxy-5,7a,9,14b-tetramethyl-	490.220283	1.2416599999999998	both	nihnp	pluskal_nih_10P_E6_id
JCNYBRAUXUDAEQ-MKMNVTDBSA-N	JCNYBRAUXUDAEQ	CC(=CCCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	NCGC00380886-01	NCGC00380886-01;NCGC00380886-01_C26H40O12_	544.251977	0.2008000000000018	both	nihnp	pluskal_nih_10P_E6_id
BBPOLSMDPRNEHZ-VDWCOSHKSA-N	BBPOLSMDPRNEHZ	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@@H]1O	MEGxp0_001108	MEGxp0_001108;ACon1_001116;NCGC00169662-01;NCGC00169662-02;BRD-A09333381-001-01-0;NCGC00169662-02_C36H58O12_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,6beta,9xi,18xi,19alpha)-2,3,6,19,23-pentahydroxy-28-oxoolean-12-en-28-yl]-	682.392827	0.3769000000000009	both	nihnp	pluskal_nih_10P_E6_id
DRTQHJPVMGBUCF-UHFFFAOYSA-N	DRTQHJPVMGBUCF	O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1	O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1	1-pentofuranosylpyrimidine-2,4(1H,3H)-dione	1-pentofuranosylpyrimidine-2,4(1H,3H)-dione;ARABINOFURANOSYLURACIL;40436-51-9;Spongouridin;Arabinosyluracil;1-(beta-d-xylofuranosyl)uracil;URIDINE (RIBOSE-1-13C);Uracil, 1-.beta.-D-ribofuranosyl-;1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[5',5''-2H2]uridine;Uracil 1-beta-D-arabinofuranoside;1-(3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione;1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione;688007-27-4;NSC20256;MFCD00065998;MFCD02683606;NSC-68928;Uracil, 1-.beta.-D-arabinofuranosyl-;1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4(1H,3H)-dione;Uridine-5-d;1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furyl]pyrimidine-2,4(1H,3H)-dione;4348-61-2;starbld0037839;1-.beta.-D-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione;NCIOpen2_003486;Oprea1_327785;MLS006011814;CHEMBL68846;SCHEMBL2056758;SCHEMBL20987631;1.beta.-D-Arabinofuranosyluracil;DTXSID80861595;1-.beta.-D-Arabinofurnosyluracil;CHEBI:143353;Uracil-.beta.-D-arabinofuranoside;HMS3371H19;HMS3655F11;92487-68-8;NSC68928;BBL012100;MFCD00443487;NSC240592;STK042764;1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione;AKOS000493532;AKOS022061523;NSC-240592;NCGC00263514-03;NCI60_001702;NCI60_032162;SMR000677923;SY005419;SY038117;SY116434;SY294272;VS-03200;DB-124994;EU-0068295;FT-0601495;FT-0675742;FT-0774223;FT-0774349;2,4(1H,3H)-Pyrimidinedione, 1-pentofuranosyl-;EN300-1073139;L000879;.beta.-D-Ribofuranoside,4(1H,3H)-pyrimidinedione-1;2,3H)-Pyrimidinedione, 1-.beta.-D-arabinofuranosyl-;4D6A0DD6-B853-4420-A110-ADA0BAEE9EA7;1-[(2R,3S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2S,3S,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydro-2-furyl]pyrimidine-2,4(1H,3H)-dione;NCGC00263514-03_C9H12N2O6_1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione	244.069536	-1.0521200000000002	negative	nihnp	pluskal_nih_10P_E7_id
IILRAPUPZQMHJL-IBEHDNSVSA-N	IILRAPUPZQMHJL	CC(C)c1c(OC2OC(CO)C(O)C(O)C2O)cc(CO)cc1	CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CO)cc1	DTXSID201180100	DTXSID201180100;NCGC00380893-01;2-Isopropyl-5-(hydroxymethyl)phenyl beta-D-glucopyranoside;5-(Hydroxymethyl)-2-(1-methylethyl)phenyl beta-D-glucopyranoside;359875-75-5;NCGC00380893-01_C16H24O7_beta-D-Glucopyranoside, 5-(hydroxymethyl)-2-(1-methylethyl)phenyl	328.152203	-1.0908299999999995	negative	nihnp	pluskal_nih_10P_E7_id
XFCLFWWTDWKJAH-UHFFFAOYSA-N	XFCLFWWTDWKJAH	CC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12	CC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12	5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid	5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid;CHEBI:182121;NCGC00380894-01;NCGC00380894-01_C22H36O5_1-Naphthalenepentanoic acid, 4-(acetyloxy)-3,4,4a,5,6,7,8,8a-octahydro-3-hydroxy-beta,2,5,5,8a-pentamethyl-	380.256274	4.332700000000004	negative	nihnp	pluskal_nih_10P_E7_id
OCQMNDCGKQJTNY-BVXMNXTGSA-N	OCQMNDCGKQJTNY	NC(=O)C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1	NC(=O)C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	CHEBI:181506	CHEBI:181506;NCGC00380900-01;2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetamide;NCGC00380900-01_C20H29NO12_2-{[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-2-phenylacetamide	475.168975	-4.201009999999991	positive	nihnp	pluskal_nih_10P_E7_id
IVYAOUHUAWZJDB-ORELLXTGSA-N	IVYAOUHUAWZJDB	COC(=O)C1=COC(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C2C(CO)=CCC12	COC(=O)C1=COC(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12	NCGC00380892-01	NCGC00380892-01;NCGC00380892-01_C26H30O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-, methyl ester	534.173726	-0.7763199999999999	both	nihnp	pluskal_nih_10P_E7_id
RNEQSBBQXWZUJN-QASYRCSTSA-N	RNEQSBBQXWZUJN	COc1cc(C=CC(=O)OCC2OC(OC3CC(C)=C(C(=O)O)C(C)(C)C3)C(O)C(O)C2O)cc(OC)c1O	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3CC(C)=C(C(=O)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	NCGC00380895-01	NCGC00380895-01;NCGC00380895-01_C27H36O12_1-Cyclohexene-1-carboxylic acid, 4-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-2,6,6-trimethyl-	552.220677	-0.0622399999999978	both	nihnp	pluskal_nih_10P_E7_id
NQXDDVZOWBZZHN-CRSYUQHVSA-N	NQXDDVZOWBZZHN	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1(O)CC(OC(=O)C=Cc1ccc(O)cc1)C2(C)O	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O	lamiidoside	lamiidoside;MEGxp0_001047;ACon1_002145;Lamiidoside, >=90% (LC/MS-ELSD);NCGC00179785-01;NCGC00179785-03;BRD-K28178485-001-01-9;methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;NCGC00179785-03_C26H32O14_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-6-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)-	568.179206	-2.468219999999996	both	nihnp	pluskal_nih_10P_E7_id
PWYKZGIRJKJYLR-RMKNXTFCSA-N	PWYKZGIRJKJYLR	CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21	CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21	NCGC00380896-01	NCGC00380896-01;NCGC00380896-01_C32H42O14_	650.257456	0.4055800000000011	both	nihnp	pluskal_nih_10P_E7_id
LCUSCMFPERKRCU-UHFFFAOYSA-N	LCUSCMFPERKRCU	Cc1cc(CO)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1	Cc1cc(CO)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1	AH 135Y	AH 135Y;AH-135Y;145066-21-3;NSC658411;2,6-Piperidinedione, 4-(2-(2-hydroxy-3-(hydroxymethyl)-5-methylphenyl)-2-oxoethyl)-;DTXSID00162874;NSC-658411;4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]piperidine-2,6-dione;NCGC00380910-01;NCGC00380910-01_C15H17NO5_2,6-Piperidinedione, 4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]-	291.110673	0.1919799999999998	negative	nihnp	pluskal_nih_10P_E8_id
ARNKLTDIWFIVMO-PLNGDYQASA-N	ARNKLTDIWFIVMO	CCC=CCC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O	CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O	NCGC00380913-01	NCGC00380913-01;NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-	348.193674	3.665700000000003	positive	nihnp	pluskal_nih_10P_E8_id
VFGMQJPLRWLTQM-UHFFFAOYSA-N	VFGMQJPLRWLTQM	CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1	CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1	NCGC00380901-01	NCGC00380901-01;NCGC00380901-01_C23H24O10S_	492.109018	0.2127800000000013	negative	nihnp	pluskal_nih_10P_E8_id
QSQFOIMEVMOMIJ-XTJNNKIQSA-N	QSQFOIMEVMOMIJ	C=C1C2CCC3(C)C(c4cocc4)OC(=O)CC13OC1CC(=O)C(C)(C)C(C(OC(C)=O)C(=O)OC)C12C	C=C1[C@@H]2CC[C@@]3(C)[C@H](c4cocc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(OC(C)=O)C(=O)OC)[C@]12C	METHYL 6-ACETOXYANGOLENSATE	METHYL 6-ACETOXYANGOLENSATE;CHEMBL2269376;BDBM50442877;NCGC00380905-01;NCGC00380905-01_C29H36O9_Methyl acetoxy[(1S,3S,7R,8R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0~1,12~.0~3,8~]heptadec-7-yl]acetate	528.235933	4.049190000000003	positive	nihnp	pluskal_nih_10P_E8_id
HWMGIUOYPRKTIB-OIIXNMMASA-N	HWMGIUOYPRKTIB	CC(=O)OC1CC2C(C)(C)C(O)CC(OC(C)=O)C2(C)C2CCC3(C)C(=CCC3C(CO)CC(O)C3OC3(C)C)C12C	CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@@]3(C)C4=CCC(C(CO)CC(O)C5OC5(C)C)[C@]4(C)CCC3[C@]21C	MEGxp0_000265	MEGxp0_000265;NCGC00380909-01;NCGC00380909-01_C34H54O8_(1alpha,3alpha,7alpha,9xi,13alpha,17xi,20xi)-3,21,23-Trihydroxy-4,4,8-trimethyl-24,25-epoxycholest-14-ene-1,7-diyl diacetate	590.381869	4.572600000000004	missing	nihnp	pluskal_nih_10P_E8_id
FZLSSDKLGAXMGB-CEHFCJITSA-N	FZLSSDKLGAXMGB	CCC(C)(OC(C)=O)C(=O)OC1C(OC(C)=O)CC2C(C)(C3CC4C=COC4O3)C(C)CC(OC(C)=O)C2(COC(C)=O)C12CO2	CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2	NCGC00380906-01	NCGC00380906-01;NCGC00380906-01_C33H46O13_(1R,2S,3R,4aR,5S,6R,8S,8aR)-3,8-Diacetoxy-8a-(acetoxymethyl)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-acetoxy-2-methylbutanoate	650.293842	3.153000000000003	positive	nihnp	pluskal_nih_10P_E8_id
RURURFCCQXQDSO-UHFFFAOYSA-N	RURURFCCQXQDSO	CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O	CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O	NCGC00380907-01	NCGC00380907-01;NCGC00380907-01_C42H66O16_6-O-Hexopyranosyl-1-O-(3,19,23-trihydroxy-23,28-dioxoolean-12-en-28-yl)hexopyranose	826.435086	0.3518000000000048	both	nihnp	pluskal_nih_10P_E8_id
FYJIAYYWHNHDEL-UHFFFAOYSA-N	FYJIAYYWHNHDEL	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	NCGC00380902-01	NCGC00380902-01;NCGC00380902-01_C66H108O32_	1412.682371	-5.3593	both	nihnp	pluskal_nih_10P_E8_id
PMWFORPJUWEXBG-BHQATCKTSA-N	PMWFORPJUWEXBG	CC(C)C(C#N)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	CC(C)C(C#N)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:181511	CHEBI:181511;NCGC00380916-01;NCGC00380916-01_C16H27NO10_;2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methylbutanenitrile	393.163496	-3.184019999999997	negative	nihnp	pluskal_nih_10P_E9_id
QPNFBUARICHXGG-DAXSKMNVSA-N	QPNFBUARICHXGG	C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)C12	C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\c3ccc(O)cc3)C12	NCGC00380918-01	NCGC00380918-01;NCGC00380918-01_C25H28O12_	520.158076	-0.8663199999999991	both	nihnp	pluskal_nih_10P_E9_id
ZPIDHNQIWCJXAS-SOUWYMHNSA-N	ZPIDHNQIWCJXAS	COc1c(O)ccc(C=CC(=O)OCC2OC(CO)(OC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=Cc3cc(OC)c(O)cc3)C2O)c1	COc1c(O)ccc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@@H]2O)c1	helonioside A	helonioside A;SCHEMBL9928774;CHEMBL2151691;NCGC00380914-01;NCGC00380914-01_C32H38O17_alpha-D-Glucopyranoside, 3,6-bis-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-fructofuranosyl	694.2109	-3.3976599999999912	both	nihnp	pluskal_nih_10P_E9_id
LEQXEFGUWIFCPS-UHSOLSLDSA-N	LEQXEFGUWIFCPS	CC(=O)OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4C5(CCC(COC6OC(CO)C(O)C(O)C6O)(OC5=O)C4(C)O)C(O)CC23C)C1(C)C	CC(=O)OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4C5(CCC(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(OC5=O)C4(C)O)C(O)CC23C)C1(C)C	NCGC00380920-01	NCGC00380920-01;NCGC00380920-01_C38H58O13_	722.387742	1.1082000000000014	both	nihnp	pluskal_nih_10P_E9_id
KCXTUKOIUXREOJ-YRNVUSSQSA-N	KCXTUKOIUXREOJ	COc1c(O)ccc(C=CC(=O)OC(C)(C)C(OC2OC(CO)C(O)C(O)C2O)C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)c1	COc1c(O)ccc(/C=C/C(=O)OC(C)(C)C(OC2OC(CO)C(O)C(O)C2O)C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)c1	NCGC00380919-01	NCGC00380919-01;NCGC00380919-01_C34H44O18_	740.252765	-3.653649999999991	both	nihnp	pluskal_nih_10P_E9_id
CPLXLUNIGVIJMQ-ZBXQRWCVSA-N	CPLXLUNIGVIJMQ	CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1C	CC1OC(OC2C(C)OC(OC3C(O)C(CO)OC(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7[C@@H](C)[C@H](C)CC[C@]7(C(=O)O)CC[C@]56C(=O)O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O	MEGxp0_001967	MEGxp0_001967;NCGC00380924-01;NCGC00380924-01_C48H76O18_(3beta,5xi,9xi,18xi)-3-{[6-Deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->3)hexopyranosyl]oxy}urs-12-ene-27,28-dioic acid	940.503166	1.6820000000000046	both	nihnp	pluskal_nih_10P_E9_id
BCDXICZIQKHPLV-FNCQTZNRSA-N	BCDXICZIQKHPLV	CC1OC(OC2C(C)OC(OC3C(OC(=O)C=Cc4ccc(O)cc4)C(CO)OC(OC4(COC(=O)C=Cc5ccc(O)cc5)OC(CO)C(O)C4O)C3OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(C)OC(OC3C(OC(=O)/C=C/c4ccc(O)cc4)C(CO)OC(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)C3OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O	NCGC00380915-01	NCGC00380915-01;NCGC00380915-01_C47H62O27_	1058.347847	-6.321539999999984	missing	nihnp	pluskal_nih_10P_E9_id
MMBAMPXMNQQFQO-XPFCLXKXSA-N	MMBAMPXMNQQFQO	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(CO)(C(=O)O)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O	NCGC00380921-01	NCGC00380921-01;NCGC00380921-01_C57H90O29_3-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,16alpha)-3-(beta-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-24,28-dioxoolean-12-en-28-yl]-alpha-L-arabinopyranose	1238.556777	-5.285899999999994	both	nihnp	pluskal_nih_10P_E9_id
HKZCFYIVMLZKKX-ONEGZZNKSA-N	HKZCFYIVMLZKKX	CC=CC1OC2=C(C(=O)OC2(C)O)C(O)C1O	C/C=C/C1OC2=C(C(=O)OC2(C)O)C(O)C1O	CHEBI:182837	CHEBI:182837;NCGC00380928-01;3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one;3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-uro[3,4-b]pyran-5-one;NCGC00380928-01_C11H14O6_3,4,7-Trihydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-2,3,4,7-tetrahydro-5H-furo[3,4-b]pyran-5-one	242.079038	-0.7975000000000001	negative	nihnp	pluskal_nih_10P_E10_id
SLVSUVFUFJKMCV-URFGDBDFSA-N	SLVSUVFUFJKMCV	CC(C)C1CCC(CO)=CC1C=C(CO)C(=O)O	CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O	Gliocladic acid	Gliocladic acid;(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid;Gliocladic acid_130132;CHEMBL488443;CHEBI:181498;NCGC00380929-01;(E)-2-Hydroxymethyl-3-[3-(hydroxymethyl)-6alpha-(1-methylethyl)-2-cyclohexen-1beta-yl]propenoic acid;NCGC00380929-01_C14H22O4_(2E)-2-(Hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]acrylic acid	254.151809	1.5906	negative	nihnp	pluskal_nih_10P_E10_id
CAKZQSFFOAEEET-UHFFFAOYSA-N	CAKZQSFFOAEEET	CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O	CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O	CHEBI:182063	CHEBI:182063;NCGC00380930-01;3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylic acid;NCGC00380930-01_C15H26O4_1H-Indene-4-carboxylic acid, octahydro-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-	270.183109	1.8929	negative	nihnp	pluskal_nih_10P_E10_id
ZZNLYJRVCVLQOY-UHFFFAOYSA-N	ZZNLYJRVCVLQOY	COc1c(O)cc2c(c1)CC(C)C(C)C2c1ccc(O)cc1	COc1c(O)cc2c(c1)CC(C)C(C)C2c1ccc(O)cc1	NCGC00380925-01	NCGC00380925-01;8-(4-hydroxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol;NCGC00380925-01_C19H22O3_2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxyphenyl)-3-methoxy-6,7-dimethyl-	298.156895	2.5152400000000004	missing	nihnp	pluskal_nih_10P_E10_id
AROQRNPRGIWLRE-CGJKORLASA-N	AROQRNPRGIWLRE	CC(C=CC1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=CC(C)CCO	CC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\C(C)CCO	ACon1_000913	ACon1_000913;NCGC00169236-01;NCGC00169236-03;7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one;NCGC00169236-03_C19H24O5_6H-2-Benzopyran-6-one, 7,8-dihydro-7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-	332.162374	1.9264	positive	nihnp	pluskal_nih_10P_E10_id
XZFSMUXVAYCHFO-QREHLELFSA-N	XZFSMUXVAYCHFO	CC=CC=CC(=O)N1CCC23c4ccccc4NC4N(C)c5cccc6c5C42CCN(C6C2OC2(C)C)C13	C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13	MLS000863651	MLS000863651;MEGxm0_000266;CHEMBL1459705;ACon0_000047;ACon1_001331;HMS2268M17;NCGC00180620-01;SMR000440701;BRD-A73587158-001-01-3;(2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0(2),.0,(2)(2).0,(1)(2).0(1),(2)(2).0(1),(2)(1)]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]hexa-2,4-dien-1-one;(2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one;NCGC00180620-02_C32H36N4O2_(2E,4E)-1-{(2R,6S,14S,22S,25R)-25-[(2S)-3,3-Dimethyl-2-oxiranyl]-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0~2,6~.0~6,22~.0~7,12~.0~14,22~.0~16,21~]pentacosa-7,9,11,16,18,20-hexaen-3-yl}-2,4-hexadien-1-one	508.283826	3.766950000000003	positive	nihnp	pluskal_nih_10P_E10_id
YKVWDRYOZQXKSV-UHFFFAOYSA-N	YKVWDRYOZQXKSV	CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C	CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C	CHEBI:182815	CHEBI:182815;NCGC00380931-01;NCGC00380931-01_C26H42O10_;9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid	514.277798	0.5529000000000004	both	nihnp	pluskal_nih_10P_E10_id
RCOCBDNPQGVEDL-KEBDBYFISA-N	RCOCBDNPQGVEDL	CC(C)C1CCC(CO)=CC1C=C(CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21	CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21	9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid	9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid;CHEBI:182233;NCGC00380932-01;NCGC00380932-01_C29H42O9_9-Hydroxy-9-[({(2E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]-2-propenoyl}oxy)methyl]-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid	534.282883	2.6465000000000005	both	nihnp	pluskal_nih_10P_E10_id
LINOMUASTDIRTM-JSXZITHDSA-N	LINOMUASTDIRTM	CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O	CC1=CC2OC3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	MEGxm0_000321	MEGxm0_000321;ACon1_001376;NCGC00180572-01;NCGC00180572-02;BRD-A48945519-001-01-9;NCGC00180572-02_C15H20O6_Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (2xi,3alpha,7alpha,11xi)-	296.125988	-0.8377000000000003	negative	nihnp	pluskal_nih_10P_E11_id
OLARKEMZPWGFJU-UHFFFAOYSA-N	OLARKEMZPWGFJU	Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1	Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1	22518-06-5	22518-06-5;Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene;[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate;10-Isobutyryloxy-8,9-epoxythymol isobutyrate;10-?Isobutyryloxy-?8,?9-?epoxythymol isobutyrate;(2-(2-(Isobutyryloxy)-4-methylphenyl)oxiran-2-yl)methyl isobutyrate;8,9-epoxy-3,10-diisobutyryloxythymol;MESTRANOL BICARBONATE;MLS000876971;MEGxp0_001144;SCHEMBL7949803;CHEMBL1417148;ACon1_001203;CHEBI:168879;DTXSID401256086;HY-N6846;AKOS037515353;NCGC00169578-01;NCGC00169578-03;SMR000440686;CS-0100264;10-isobutyryloxy-8,9-epoxythymol isobutyrate, >=95% (LC/MS-ELSD);Isobutyric acid 2-[2-(isobutyryloxymethyl)oxiranyl]-5-methylphenyl ester;(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate;NCGC00169578-03_C18H24O5_Propanoic acid, 2-methyl-, 5-methyl-2-[2-[(2-methyl-1-oxopropoxy)methyl]oxiranyl]phenyl ester	320.162374	2.4092900000000004	positive	nihnp	pluskal_nih_10P_E11_id
QWDCJWDUPSTHHK-UHFFFAOYSA-N	QWDCJWDUPSTHHK	CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O	CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O	4-acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid	4-acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid;CHEBI:181776;NCGC00380933-01_C20H30O5_1-Cyclopentene-1-octanoic acid, gamma-(acetyloxy)-3-oxo-2-(2-penten-1-yl)-	350.209324	4.359100000000003	positive	nihnp	pluskal_nih_10P_E11_id
JTJJJLSLKZFEPJ-YVLHZVERSA-N	JTJJJLSLKZFEPJ	C=CC(C)(C)C12C=C(O)C(=O)N3C(=Cc4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12	C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12	NCGC00380935-01_C23H23N5O4_(3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylene)-12-methoxy-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione	NCGC00380935-01_C23H23N5O4_(3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylene)-12-methoxy-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione;HB3974;NCGC00380935-01;(14Z)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione	433.175004	1.85987	both	nihnp	pluskal_nih_10P_E11_id
ACNHBCIZLNNLRS-UBGQALKQSA-N	ACNHBCIZLNNLRS	CC(C)(O)C1OC2CCC3(C)C(O)(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O	CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	paxilline	paxilline;57186-25-1;NSC 658707;BRN 5317894;MLS000028812;C27H33NO4;CHEBI:34907;3T9U9Z96L7;(1s,2r,5s,7r,11s,14s)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one;1233509-81-3;SMR000058863;paxillin;2H-Pyrano[2'',3'':5',6']benz[1',2':6,7]indeno[1,2-b]indol-3(4bH)-one, 5,6,6a,7,12,12b,12c,13,14,14a-decahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, (2R,4bS,6aS,12bS,12cR,14aS)-rel-;PAXILINE;UNII-3T9U9Z96L7;NSC-658707;(+)-paxilline;2H-Pyrano(2'',3'':5',6')benz(1',2':6,7)indeno(1,2-b)indol-3(4bH)-one, 5,6,6a,7,12,12b,12c,13,14,14a-decahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, (2R,4bS,6aS,12bS,12cR,14aS)-;MFCD00083464;Spectrum5_001975;CBiol_001842;BSPBio_001427;KBioGR_000147;KBioSS_000147;SCHEMBL361232;CHEMBL410063;cid_105008;BDBM50854;KBio2_000147;KBio2_002715;KBio2_005283;KBio3_000293;KBio3_000294;DTXSID10972643;Bio1_000128;Bio1_000617;Bio1_001106;Bio2_000147;Bio2_000627;HMS1361H09;HMS1791H09;HMS1989H09;HMS2232J18;HMS3268F05;HMS3402H09;HY-N6778;HB1056;KC-155;AKOS024456907;Paxilline, powder, >=98% (HPLC);IDI1_033897;NCGC00025342-05;NCGC00025342-07;2H-1-Benzopyrano(5',6':6,7)indeno(1,2-b)indol-3(4bh)-one, 5,6,6a,7,12,12b,12c,13,14,14a-decahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, (2-alpha,4b-beta,6a-alpha,12b-beta,12c-alpha,14a-beta)-;CS-0026740;F82145;SR-01000597527;SR-01000597527-1;BRD-K38251852-001-02-5;BRD-K38251852-001-06-6;Q10860377;EDD20523-48C0-4594-B22A-1FE297F60611;(2R,4bS,6aS,12bS,12cR,14aS)-4b-hydroxy-2-(2-hydroxypropan-2-yl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one;(2R,4bS,6aS,12bS,12cR,14aS)-4b-hydroxy-2-(2-hydroxypropan-2-yl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one;(2R,4bS,6aS,12bS,12cR,14aS)-5,6,6a, 7,12,12b,12c,13,14,14a-Decahydro-4b-hydroxy-2-(1-h ydroxy-1-methylethyl)-12b,12c-dimethyl-2H-pyrano[2 '',3'':5',6']benz[1',2':6,7]indeno[1,2-b]indol-3(4bH)-one;(2R,4bS,6aS,12bS,12cR,14aS)-5,6,6a,7,12,12b,12c,13,14,14a-Decahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-2H-pyrano[2'',3'':5',6']benz[1',2':6,7]indeno[1,2-b]indol-3(4bH)-one;NCGC00025342-07_C27H33NO4_(2R,4bS,6aS,12bS,12cR,14aS)-4b-Hydroxy-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one	435.240959	3.4188600000000013	negative	nihnp	pluskal_nih_10P_E11_id
CYHGEJACRPDZDP-IKNWHQMFSA-N	CYHGEJACRPDZDP	C=C1CC2(O)C3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C	C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C	Terretonin	Terretonin;methyl (2R,4aR,4bS,10aS,10bS,12aR)-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-4a,9,10,11-tetrahydronaphtho[1,2-h]isochromene-2-carboxylate;71911-90-5;MLS000876995;CHEMBL511953;MEGxm0_000071;ACon0_000840;ACon1_000512;HMS2270I22;BDBM50478874;NCGC00169009-01;NCGC00169009-02;SMR000440631;NCGC00169009-02_C26H32O9_Methyl (2R,4aR,4bS,10aS,10bS,12aR)-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,5,8-tetraoxo-1,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-naphtho[1,2-h]isochromene-2-carboxylate	488.204633	2.154	both	nihnp	pluskal_nih_10P_E11_id
ZPEFYJBGAZLAKK-CPYBZULYSA-N	ZPEFYJBGAZLAKK	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)C=Cc1cc(O)c(O)cc1	C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1cc(O)c(O)cc1	NCGC00380934-01	NCGC00380934-01;NCGC00380934-01_C25H30O13_(2S,3R,4S)-4-(2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}ethyl)-2-(beta-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid	538.168641	-1.375529999999998	both	nihnp	pluskal_nih_10P_E11_id
LHKZIVMTXZLOTP-RMKGEEGASA-N	LHKZIVMTXZLOTP	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	Carboxystrictosidine	"Carboxystrictosidine;(5S)-5-Carboxystrictosidine;5(S)-5-Carboxystrictosidine;5-Carboxystrictosidine;34371-47-6;(-)-5-Carboxystrictosidine;DD33P75ZZV;(1S,3S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;5beta-Carboxystrictosidine;UNII-DD33P75ZZV;5beta-Carboxy-3-isovincoside;Strictosidine, 5beta-carboxy-;MEGxp0_001136;CHEMBL4442305;ACon1_002223;DTXSID001347342;GLXC-26405;5.BETA.-CARBOXYSTRICTOSIDINE;5.BETA.-CARBOXY-3-ISOVINCOSIDE;NCGC00179705-03;STRICTOSIDINE, 5.BETA.-CARBOXY-;BRD-K10211066-001-01-5;(1S,3S)-1-(((2S,3R,4S)-3-ETHENYL-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-2H-PYRAN-4-YL)METHYL)-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOLE-3-CARBOXYLIC ACID;(1S,3S)-1-(((2S,3R,4S)-3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl)methyl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylic acid;""(5S)-5-Carboxystrictosidine; (1S,3S)-1-[[(2S,3R,4S)-3-Ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid"";1H-PYRIDO(3,4-B)INDOLE-3-CARBOXYLIC ACID, 1-((3-ETHENYL-2-(.BETA.-L-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-2H-PYRAN-4-YL)METHYL)-2,3,4,9-TETRAHYDRO-, (2S-(2.ALPHA.,3.BETA.,4.BETA.(1R*,3R*)))-;1H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-((3-ethenyl-2-(beta-L-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl)methyl)-2,3,4,9-tetrahydro-, (2S-(2alpha,3beta,4beta(1R*,3R*)))-;NCGC00179705-03_C28H34N2O11_(1S,3S)-1-{[(2S,3R,4S)-2-(beta-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid"	574.21626	-0.6917399999999965	both	nihnp	pluskal_nih_10P_E11_id
ACQRUPZAAPLQQP-UHFFFAOYSA-N	ACQRUPZAAPLQQP	CC1(C)CCCC2(C)C(C(=O)O)=CCC12	CC1(C)CCCC2(C)C(C(=O)O)=CCC12	CHEBI:181057	CHEBI:181057;NCGC00380942-01;4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid;NCGC00380942-01_C13H20O2_1H-Indene-3-carboxylic acid, 3a,4,5,6,7,7a-hexahydro-3a,7,7-trimethyl-	208.14633	3.2337000000000016	missing	nihnp	pluskal_nih_10P_E12_id
CTNBJOXYBJWTBJ-UHFFFAOYSA-N	CTNBJOXYBJWTBJ	COc1cc(C(N)=O)nc(-c2ccccn2)c1O	COc1cc(C(N)=O)nc(-c2ccccn2)c1O	Dipyrimicin B	Dipyrimicin B;NCGC00380939-01;NCGC00380939-01_C12H11N3O3_[2,2'-Bipyridine]-6-carboxamide, 3-hydroxy-4-methoxy-	245.080041	-0.4028500000000003	positive	nihnp	pluskal_nih_10P_E12_id
JQZMBVCHIJERNH-MEEBMZNMSA-N	JQZMBVCHIJERNH	CC1=CC2OC(=O)C(C)C2CCC(C(=O)O)=CCC1	C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CCC(C(=O)O)=CCC1	NCGC00380943-01_C15H20O4_Cyclodeca[b]furan-6-carboxylic acid, 2,3,3a,4,5,8,9,11a-octahydro-3,10-dimethyl-2-oxo-, (3S,3aS,6Z,10E,11aS)-	NCGC00380943-01_C15H20O4_Cyclodeca[b]furan-6-carboxylic acid, 2,3,3a,4,5,8,9,11a-octahydro-3,10-dimethyl-2-oxo-, (3S,3aS,6Z,10E,11aS)-	264.136159	2.695400000000001	negative	nihnp	pluskal_nih_10P_E12_id
XLGNZQXMDVSKOV-UHFFFAOYSA-N	XLGNZQXMDVSKOV	CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O	CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O	1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one	1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one;CHEBI:181275;NCGC00380941-01;1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-3-one;NCGC00380941-01_C15H22O4_1,9b-Dihydroxy-6,6,9a-trimethyl-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-one	266.151809	1.7553999999999998	negative	nihnp	pluskal_nih_10P_E12_id
XWRHBGVVCOSNKO-OPGYGNEESA-N	XWRHBGVVCOSNKO	O=C(C=Cc1ccc(O)cc1)OC1C(O)CC(O)(C(=O)O)CC1O	O=C(/C=C/c1ccc(O)cc1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O	4-p-Coumaroylquinic acid	4-p-Coumaroylquinic acid;4-O-p-Coumaroylquinic acid;4-Coumaroylquinic acid;4-p-Cqa;4-o-Coumaroylquinic acid;K4772MBI5O;UNII-K4772MBI5O;1108200-72-1;(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1alpha,3R,4alpha,5R)-;93451-44-6;CHEBI:1945;MEGxp0_000071;SCHEMBL21381742;CHEBI:176887;DTXSID701341733;53539-37-0;NCGC00380946-01;(3R)-4beta-(4-Hydroxycinnamoyloxy)-1beta,3beta,5alpha-trihydroxycyclohexanecarboxylic acid;(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid;1beta,3beta,5alpha-Trihydroxy-4beta-[[3-(4-hydroxyphenyl)propenoyl]oxy]cyclohexanecarboxylic acid;CYCLOHEXANECARBOXYLIC ACID, 1,3,5-TRIHYDROXY-4-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1.ALPHA.,3R,4.ALPHA.,5R)-;NCGC00380946-01_C16H18O8_(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid	338.100168	-0.8686200000000006	negative	nihnp	pluskal_nih_10P_E12_id
UVBLDLGZDSGCSN-MWOWFCOASA-N	UVBLDLGZDSGCSN	CC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C5C=CC4(OC2=O)C3C1C	C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@](C=CC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)(OC2=O)C3[C@H]1C	3-Hydroxy-11-ursen-28,13-olide	3-Hydroxy-11-ursen-28,13-olide;35959-05-8;DTXSID201345704;AKOS032962120;NCGC00380944-01;NCGC00380944-01_C30H46O3_(3beta,5xi,9xi,13alpha,17alpha,18xi)-3-Hydroxy-13,28-epoxyurs-11-en-28-one	454.344695	6.5402000000000085	positive	nihnp	pluskal_nih_10P_E12_id
JGMROMZJBQKIDK-RHDZYIEMSA-N	JGMROMZJBQKIDK	CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1	CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1	NCGC00380938-01	NCGC00380938-01;NCGC00380938-01_C21H34O11_6-O-Pentopyranosyl-1-O-[(2,6,6-trimethyl-1-cyclohexen-1-yl)carbonyl]-beta-D-glucopyranose	462.210112	-1.6805999999999972	both	nihnp	pluskal_nih_10P_E12_id
BSLRSZZCUIZWND-UHFFFAOYSA-N	BSLRSZZCUIZWND	CC(O)(C(=O)O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(COC4OC(CO)C(O)C(O)C4O)C3CCC21C	CC(O)(C(=O)O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(COC4OC(CO)C(O)C(O)C4O)C3CCC21C	NCGC00380940-01	NCGC00380940-01;NCGC00380940-01_C36H60O10_	652.418648	3.080900000000001	negative	nihnp	pluskal_nih_10P_E12_id
WVJWALIKYTWYOP-UHFFFAOYSA-N	WVJWALIKYTWYOP	COc1c2COC(=O)c2cc(OCC(O)C(C)(C)O)c1C	COc1c2COC(=O)c2cc(OCC(O)C(C)(C)O)c1C	6-(2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-5-METHYL-3H-2-BENZOFURAN-1-ONE	6-(2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-5-METHYL-3H-2-BENZOFURAN-1-ONE;NCGC00380733-01_C15H20O6_6-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-5-methyl-2-benzofuran-1(3H)-one;CHEBI:182336;NCGC00380733-01;6-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-5-methyl-3H-2-benzouran-1-one	296.125988	0.0956699999999997	negative	nihnp	pluskal_nih_10P_G2_id
LBFQJHHYMJAUKS-KKSFZXQISA-N	LBFQJHHYMJAUKS	CC1(C)C=CN2C(=O)C3=CCCN3C(=O)C2CC12Nc1ccccc1C2=O	CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O	CHEBI:182238	CHEBI:182238;NCGC00380729-01;(9S,11R)-12,12-dimethylspiro[1,7-diazatricyclo[7.5.0.03,7]tetradeca-3,13-diene-11,2'-1H-indole]-2,3',8-trione;NCGC00380729-01_C21H21N3O3_8',8'-Dimethyl-5a',6'-dihydro-3'H,5'H,8'H-spiro[indole-2,7'-pyrrolo[1',2':4,5]pyrazino[1,2-a]azepine]-3,5',12'(1H,2'H)-trione	363.158292	1.86888	both	nihnp	pluskal_nih_10P_G2_id
GCIKKGSNXSCKCP-UHFFFAOYSA-N	GCIKKGSNXSCKCP	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1	MLS000876956	MLS000876956;NCGC00380732-01_C24H35NO4_1H-Cycloundec[d]isoindole-1,15(2H)-dione, 3,3a,4,6a,9,10,11,12-octahydro-11,12-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (7E,13E)-;SMR000440637;BDBM61096;cid_16196975;HMS2270N09	401.256609	2.932900000000001	positive	nihnp	pluskal_nih_10P_G2_id
VFYACENSDOLJGQ-SNONCDODSA-N	VFYACENSDOLJGQ	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1(O)CC(O)C2(C)O	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](O)C[C@]12O	Lamiide	Lamiide;27856-54-8;MEGxp0_001046;ACon1_001080;Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,6,7-trihydroxy-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)-;AC1L9EFZ;CHEBI:6362;STOCK1N-53706;HY-N3408;C17H26O12;NSC729641;AKOS030504080;Lamiide, >=95% (LC/MS-ELSD);NSC-729641;NCGC00169696-01;NCGC00169696-02;MS-27412;CS-0024152;BRD-K09616128-001-01-4;Q27107164;Cyclopenta[c]pyran-4-carboxylic acid, 1-(-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,6,7-trihydroxy-7-methyl-, methyl ester, [1S-(1,4a,6,7,7a)]-;methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;NCGC00169696-02_C17H26O12_Methyl (1S,4aR,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4a,6,7-trihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	422.142426	-3.920999999999998	both	nihnp	pluskal_nih_10P_G2_id
BRBRVKOYZAMSBL-PXFMFDQNSA-N	BRBRVKOYZAMSBL	C=C(C)C(=O)OC1C2C(=C)C(=O)OC2CC(C)C2OC2C(=O)C(C)(O)C1OC(C)=O	C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(C)=O	Calealactone B	Calealactone B;[(1R,3R,4S,6S,8R,9R,10S,11S)-9-Acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate;95349-43-2;MEGxp0_000959;ACon0_000187;ACon1_000859;CHEBI:182371;NCGC00169288-01;NCGC00169288-03;BRD-K69012726-001-01-9;NCGC00169288-03_C21H26O9_(1aS,3R,4R,5S,5aS,8aR,10R,10aS)-4-Acetoxy-3-hydroxy-3,10-dimethyl-6-methylene-2,7-dioxododecahydrooxireno[7,8]cyclodeca[1,2-b]furan-5-yl methacrylate	422.157682	0.6310999999999996	missing	nihnp	pluskal_nih_10P_G2_id
UPJBUABBBFMLGN-UHFFFAOYSA-N	UPJBUABBBFMLGN	COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C	COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C	NCGC00380728-01	NCGC00380728-01;NCGC00380728-01_C26H34O7_	458.230453	2.779100000000001	missing	nihnp	pluskal_nih_10P_G2_id
YRWXPMXSOIZLLX-UHFFFAOYSA-N	YRWXPMXSOIZLLX	COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O	COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O	NCGC00380734-01	NCGC00380734-01;NCGC00380734-01_C39H65NO10_2-{6-[5-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,9b-dimethyldodecahydrocyclopenta[f]chromen-7-yl]-4a-methyl-3,4,4a,7,8,8a-hexahydro-2H-chromen-2-yl}-2-propanyl 2-acetamido-2-deoxy-6-O-methylhexopyranoside	707.460847	3.775400000000004	both	nihnp	pluskal_nih_10P_G2_id
LCQFYEBJTAIMPC-UHFFFAOYSA-N	LCQFYEBJTAIMPC	CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	NCGC00380730-01	NCGC00380730-01;NCGC00380730-01_C42H66O16_beta-D-Glucopyranose, 6-O-beta-D-glucopyranosyl-1-O-[(3beta,5xi,9xi)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-	826.435086	0.3518000000000048	both	nihnp	pluskal_nih_10P_G2_id
WVFNARDJAJTRAI-ZRGNYTFBSA-N	WVFNARDJAJTRAI	CC1=C2CC3(C)C(C)CCCC3C(O)C2(O)OC1=O	CC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2(O)OC1=O	(4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one	(4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one;CHEBI:182427;NCGC00380735-01;(4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-2-one;NCGC00380735-01_C15H22O4_Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9,9a-dihydroxy-3,4a,5-trimethyl-, (4aR,5S)-	266.151809	1.7553999999999998	negative	nihnp	pluskal_nih_10P_G3_id
JKTSDLANZJEZMK-UHFFFAOYSA-N	JKTSDLANZJEZMK	COc1c(O)cc2c(c1)C(=O)CC1C2(C)CCC(O)C1(C)C	COc1c(O)cc2c(c1)C(=O)CC1C2(C)CCC(O)C1(C)C	2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one	2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;CHEBI:182659;NCGC00380740-01;NCGC00380740-01_C18H24O4_9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-	304.167459	2.00776	negative	nihnp	pluskal_nih_10P_G3_id
DLHZVTVUHATYAU-UHFFFAOYSA-N	DLHZVTVUHATYAU	CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2cocc2)OC1=O	CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2cocc2)OC1=O	5'-(furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione	5'-(furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione;CHEBI:181579;NCGC00347378-02;5'-(uran-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione;NCGC00347378-02_C19H22O5_Spiro[furan-3(2H),1'(7'H)-naphthalene]-2,7'-dione, 5-(3-furanyl)-2',3',4,4',4'a,5,8',8'a-octahydro-4'a-hydroxy-2',5'-dimethyl-	330.146724	2.895590000000001	both	nihnp	pluskal_nih_10P_G3_id
KNDPLJZJPQWOMQ-FDTXVGEPSA-N	KNDPLJZJPQWOMQ	CC=C(C)C1C(C)=CC2C(O)CCC(C)C2C1C=CC=CC(=O)O	C/C=C(\C)[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1/C=C/C=C/C(=O)O)[C@@H](C)CC[C@@H]2O	Phomopsidin	Phomopsidin;SCHEMBL3404620;199173-60-9;NCGC00380736-01;(2E,4E)-5-[(1S,2R,4aS,5S,8S,8aS)-2-[(E)-but-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid;NCGC00380736-01_C21H30O3_(2E,4E)-5-{(1S,2R,4aS,5S,8S,8aS)-2-[(2E)-2-Buten-2-yl]-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-2,4-pentadienoic acid	330.219495	4.365100000000004	missing	nihnp	pluskal_nih_10P_G3_id
QDEYKGKBMCIYCT-PHINXLAUSA-N	QDEYKGKBMCIYCT	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(O)C(O)C12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12	NCGC00380737-01	NCGC00380737-01;NCGC00380737-01_C17H26O11_Methyl (1S,4aS,6R,7R,7aR)-1-(beta-D-glucopyranosyloxy)-5,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	406.147512	-3.179999999999998	negative	nihnp	pluskal_nih_10P_G3_id
IBIPGYWNOBGEMH-DILZHRMZSA-N	IBIPGYWNOBGEMH	CC(=O)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32	CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32	Asperuloside	Asperuloside;14259-45-1;MLS002472968;CHEBI:2881;V3CFI02X39;rubichloric acid;Asperulosid;UNII-V3CFI02X39;AC1L376M;AC1Q608R;NSC-31760;EINECS 238-137-5;NSC 31760;ASPERULOSIDE [MI];CHEMBL461910;HMS2206P12;HY-N1382;AKOS037514973;NCGC00380739-01;SMR001397075;CS-0016802;C09769;Q27105860;(2AS,4AS,5S,7BS)-4-((ACETYLOXY)METHYL)-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2A,4A,5,7B-TETRAHYDRO-1H-2,6-DIOXACYCLOPENT(CD)INDEN-1-ONE;(2aS-(2aalpha,4aalpha,5alpha,7balpha))-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent(cd)inden-4-ylmethyl acetate;[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl acetate;1H-2,6-dioxacyclopent(cd)inden-1-one, 4-((acetyloxy)methyl)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS-(2aalpha,5alpha,7balpha))-;1H-2,6-Dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(?-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS,4aS,5S,7bS)-;NCGC00380739-01_C18H22O11_1H-2,6-Dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS,4aS,5S,7bS)-	414.116212	-2.2959999999999976	negative	nihnp	pluskal_nih_10P_G3_id
AHTRGGWSBFOEEG-BXDNVMCDSA-N	AHTRGGWSBFOEEG	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCc1ccc(O)cc1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1	MEGxp0_000486	MEGxp0_000486;ACon1_002345;NCGC00169934-01;NCGC00169934-02;BRD-K13136251-001-01-6;methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate;NCGC00169934-02_C25H32O13_2H-Pyran-4-acetic acid, 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-(2-hydroxyethylidene)-5-(methoxycarbonyl)-, 2-(4-hydroxyphenyl)ethyl ester, (2S,3Z,4S)-	540.184291	-1.8845199999999969	both	nihnp	pluskal_nih_10P_G3_id
FSLDBYNJYAUPDI-FIWXFAFXSA-N	FSLDBYNJYAUPDI	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)C5CC[C@]43C)C2[C@@H]1O	CHEBI:182362	CHEBI:182362;NCGC00347771-02;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;NCGC00347771-02_C36H58O12_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19,23,24-pentahydroxy-28-oxoolean-12-en-28-yl]-	682.392827	0.3785000000000008	negative	nihnp	pluskal_nih_10P_G3_id
HUZKUSWQRONLOJ-PAPYEOQZSA-N	HUZKUSWQRONLOJ	CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)CO	CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO	12-Hydroxy-6-epi-albrassitriol	12-Hydroxy-6-epi-albrassitriol;178330-78-4;(1R,4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol;6-epi-12-Hydroxyalbrassitriol;ACon1_001391;NCGC00180556-01;NCGC00180556-02;NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol	270.183109	0.8355999999999997	negative	nihnp	pluskal_nih_10P_G4_id
DBEYVIGIPJSTOR-UHFFFAOYSA-N	DBEYVIGIPJSTOR	COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1	COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1	12alpha-Fumitremorgin C	12alpha-Fumitremorgin C;MEGxm0_000008;CHEBI:182237;BCP28921;NCGC00380742-01;(1S,12S,15S)-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11.0^{4,9.0^{15,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;NCGC00380742-01_C22H25N3O3_9-Methoxy-12-(2-methyl-1-propen-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione	379.189592	1.94145	positive	nihnp	pluskal_nih_10P_G4_id
PLYNBLLEIDIMDU-BQYQJAHWSA-N	PLYNBLLEIDIMDU	COC(=O)CC(O)CC(O)C=Cc1c(C)ccc2c1C(OC(C)=O)CC(C)C2	COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(OC(C)=O)CC(C)C2	NCGC00380751-01	NCGC00380751-01;NCGC00380751-01_C22H30O6_6-Heptenoic acid, 7-[8-(acetyloxy)-5,6,7,8-tetrahydro-2,6-dimethyl-1-naphthalenyl]-3,5-dihydroxy-, methyl ester, (6E)-	390.204239	2.650880000000001	missing	nihnp	pluskal_nih_10P_G4_id
MYWZGSROPRXVPM-AUMMCNCRSA-N	MYWZGSROPRXVPM	C=C(C(=O)OCC1OC(OC(=O)C=Cc2ccccc2)C(O)C(O)C1O)C(O)CO	C=C(C(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CO	MEGxp0_000426	MEGxp0_000426;CHEBI:181624;NCGC00380741-01;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4-dihydroxy-2-methylidenebutanoate;NCGC00380741-01_C20H24O10_6-O-(3,4-Dihydroxy-2-methylenebutanoyl)-1-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranose	424.136947	-1.5515099999999995	negative	nihnp	pluskal_nih_10P_G4_id
PNKLMTPXERFKEN-MLXHEQMXSA-N	PNKLMTPXERFKEN	CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2	CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2	HT-2 Toxin	HT-2 Toxin;Mycotoxin HT 2;Toxin HT 2;26934-87-2;HT 2 Toxin;NC6C26RM46;HT-2;NSC 278571;12,13-Epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerate;[(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate;HT 2;NSC-278571;mycotoxin HT-2;UNII-NC6C26RM46;CHEMBL440357;DTXSID60891810;CHEBI:138861;HY-N6729;3,4-dihydroxy-15-acetoxy-8-(3-methylbutyryloxy)-12,13-epoxy-delta9-trichothecene;NCGC00380750-01;12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol 15-acetate 8-(3-methylbutanoate), (3alpha,4beta,8alpha)-;AS-78686;BH162733;CS-0099767;Q27896911;15-Acetoxy-3,4-dihydroxy-8-(3-methylbutyryloxy)-12,13-epoxy delta9-trichothecene;Trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol, 12,13-epoxy-, 15-acetate 8-isovalerate;15-(acetyloxy)-3alpha,4beta-dihydroxy-12,13-epoxytrichothec-9-en-8alpha-yl 3-methylbutanoate;3,4-DIHYDROXY-15-ACETOXY-8-(3-METHYLBUTYRYLOXY)-12,13-EPOXY-.DELTA.9-TRICHOTHECENE;Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15 acetate 8-(3-methylbutanoate), (3alpha,4abeta,8alpha)-;Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate 8-(3-methylbutanoate), (3alpha,4beta,8alpha)-;Trichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol, 12,13-epoxy-, 15-acetate, 8-isovalerate;NCGC00380750-01_C22H32O8_(3beta,4alpha,8alpha)-15-Acetoxy-3,4-dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate	424.209718	1.1218999999999997	missing	nihnp	pluskal_nih_10P_G4_id
UEAATLOMPYZOFF-PYEGHPNJSA-N	UEAATLOMPYZOFF	CC(C)=CCc1c(O)ccc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1	CC(C)=CCc1c(O)ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1	MEGxp0_000108	MEGxp0_000108;NCGC00380744-01;2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol;NCGC00380744-01_C22H32O11_beta-D-Glucopyranoside, 4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl 6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-	472.194462	-2.4350299999999967	both	nihnp	pluskal_nih_10P_G4_id
MDFZYGLOIJNNRM-OAJDADRGSA-N	MDFZYGLOIJNNRM	CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4C(OC(C)=O)C(=O)C32C)C1=C(CCC=C(C)C)C(=O)O	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	helvolic acid	helvolic acid;Fumigacin;29400-42-8;MZX54GS8AH;(2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;CHEBI:62460;16-(Acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oic acid;HELVOLIC ACID FROM CEPHALOSPORIUM*CAERULENS;(4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17beta)-6,16- bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oic acid;UNII-MZX54GS8AH;NSC 319943;BRN 3230584;NSC-319943;HELVOLIC ACID [MI];3-10-00-04777 (Beilstein Handbook Reference);CHEMBL505132;MEGxm0_000011;ACon0_000265;ACon1_000380;GTPL12329;DTXSID201017874;HY-N6728;LMPR0106080005;NCGC00169132-01;NCGC00169132-02;29-Nordammara-1,17(20),24-trien-21-oic acid, 6,16-bis(acetyloxy)-3,7-dioxo-, (4-alpha,6-beta,8-alpha,9-beta,13-alpha,14-beta,16-beta,17-beta)-;29-Nordammara-1,17(20),24-trien-21-oic acid, 6,16-bis(acetyloxy)-3,7-dioxo-, (4.alpha.,6.beta.,8.alpha.,9.beta.,13.alpha.,14.beta.,16.beta.,17Z)-;BH162732;CS-0086553;J-017496;BRD-K08133434-001-01-0;Q27131924;(17Z)-6beta,16beta-diacetoxy-4alpha,8,14-trimethyl-3,7-dioxo-5alpha,8alpha,9beta,13alpha,14beta-18-norcholesta-1,17,24-trien-21-oic acid;(2Z)-2-(6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid;(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoic acid;(Z)-6.BETA.,16.BETA.-DIHYDROXY-3,7-DIOXO-29-NOR-8.ALPHA.,9.BETA.,13.ALPHA.,14.BETA.-DAMMARA-1,17(20),24-TRIEN-21-OIC ACID DIACETATE;NCGC00169132-02_C33H44O8_(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-Diacetoxy-4,8,14-trimethyl-3,7-dioxo-18-norcholesta-1,17,24-trien-21-oic acid	568.303618	5.4001000000000055	negative	nihnp	pluskal_nih_10P_G4_id
JYVLOGILHBWLAE-LTDPXCIYSA-N	JYVLOGILHBWLAE	CC(=O)OC1C(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)OC(C)C(OC(=O)C=Cc2ccccc2)C1OC(C)=O	CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(C)=O	MEGxp0_000444	MEGxp0_000444;ACon1_000358;NCGC00169152-01;NCGC00169152-03;BRD-K19280470-001-01-1;NCGC00169152-03_C34H42O17_(1aS,1bS,2S,5aR,6S,6aS)-6-({2,3-Di-O-acetyl-6-deoxy-4-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	722.2422	-1.3873099999999945	both	nihnp	pluskal_nih_10P_G4_id
FCLYQYOJLQDQNA-BNWDXEGFSA-N	FCLYQYOJLQDQNA	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2	CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2	4-Desacetylneosolaniol	4-Desacetylneosolaniol;TMR 1;74833-39-9;15-Acetyl-3-alpha,4-beta,8-alpha-trihydroxy-12,13-epoxytrichothec-9-ene;TMR-1;CHEMBL486002;CHEBI:169236;Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate, (3-alpha,4-beta,8-alpha)-;NCGC00380760-01;[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate;NCGC00380760-01_C17H24O7_(3beta,4alpha,8alpha)-3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate	340.152203	-0.4751000000000005	missing	nihnp	pluskal_nih_10P_G5_id
OHMWGMHIZWOKHV-USACIQFYSA-N	OHMWGMHIZWOKHV	O=C(O)CCc1c(OC2OC(CO)C(O)C(O)C2O)cc2occc2c1	O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occc2c1	Cnidioside A	Cnidioside A;MEGxp0_000939;SCHEMBL15397923;ACon1_001130;CHEBI:181362;NCGC00169648-02;BRD-K17067387-001-01-6;NCGC00169648-02_C17H20O9_5-Benzofuranpropanoic acid, 6-(beta-D-glucopyranosyloxy)-;141896-53-9;3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid;3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzouran-5-yl]propanoic acid	368.110732	-1.316839999999999	both	nihnp	pluskal_nih_10P_G5_id
VARCUXZWTHLZBR-UHFFFAOYSA-N	VARCUXZWTHLZBR	C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12	C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12	CHEBI:181040	CHEBI:181040;NCGC00380759-01;NCGC00380759-01_C23H34O6_;[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate;[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzouran-4-yl] 3-methylpentanoate	406.235539	4.131800000000004	positive	nihnp	pluskal_nih_10P_G5_id
FUUXIPLOLSVADM-MMEOWKKZSA-N	FUUXIPLOLSVADM	CC(C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CC(C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	CHEBI:192593	CHEBI:192593;NCGC00380753-01;6-O-Isobutyryl-alpha-D-glucopyranosyl alpha-D-glucopyranoside;NCGC00380753-01_C16H28O12_6-O-Isobutyryl-alpha-D-glucopyranosyl alpha-D-glucopyranoside;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate	412.158076	-4.190299999999996	negative	nihnp	pluskal_nih_10P_G5_id
FNVXTGOURNXUCQ-NVGKCVISSA-N	FNVXTGOURNXUCQ	CCC(C)C(=O)OC1C(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O	CCC(C)C(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	CHEBI:183682	CHEBI:183682;NCGC00380752-01;alpha-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-alpha-D-glucopyranoside;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate;NCGC00380752-01_C17H30O12_alpha-D-Glucopyranoside, alpha-D-glucopyranosyl, 2-(2-methylbutanoate)	426.173726	-3.800199999999997	negative	nihnp	pluskal_nih_10P_G5_id
BOZGEGDMHAOPIQ-UHFFFAOYSA-N	BOZGEGDMHAOPIQ	CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)N(C)C(O1)c1nc3ccccc3c(=O)n12	CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)N(C)C(O1)c1nc3ccccc3c(=O)n12	CHEBI:182205	CHEBI:182205;NCGC00380154-02;NCGC00380154-01!;2',17-Dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione;NCGC00380154-02_C24H21N5O4_2,17'-Dimethyl-1,9a-dihydro-3'H,16'H-spiro[imidazo[1,2-a]indole-9,14'-[13]oxa[2,10,17]triazatetracyclo[10.3.2.0~2,11~.0~4,9~]heptadeca[4,6,8,10]tetraene]-3,3',16'(2H)-trione	443.159354	1.3698399999999993	positive	nihnp	pluskal_nih_10P_G5_id
NOCZJUUWDACQEY-XWOUNRCYSA-N	NOCZJUUWDACQEY	O=C(O)CCc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occc2c1	O=C(O)CCc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occc2c1	NCGC00380757-01	NCGC00380757-01;NCGC00380757-01_C22H28O13_3-[6-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-1-benzofuran-5-yl]propanoic acid	500.152991	-2.8519399999999964	both	nihnp	pluskal_nih_10P_G5_id
GYDFFKXZDJBBTA-GVOGRTGSSA-N	GYDFFKXZDJBBTA	CC1OC(OC(=O)C23CCC4(C)C(=CCC5C6(C)CC(O)C(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC54C)C2CC(C)(C)CC3O)C(OC2OC(C)C(O)C(OC3OCC(O)(CO)C3OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC5(C)C(=CCC6C7(C)CC(O)C(O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C(=O)O)C7CCC65C)C3CC(C)(C)CC4O)O[C@H](C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	NCGC00380754-01	NCGC00380754-01;NCGC00380754-01_C59H92O30_6-Deoxy-2-O-{6-deoxy-3-O-[(2S,3R,4R)-3-(beta-D-glucopyranosyloxy)-4-hydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-alpha-L-altropyranosyl}-1-O-[3-(beta-D-glucopyranuronosyloxy)-2,22,23-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-glucopyranose	1280.567342	-4.416599999999996	both	nihnp	pluskal_nih_10P_G5_id
ABXDBVMGRKZFRC-UHFFFAOYSA-N	ABXDBVMGRKZFRC	COC1C(CO)OC(n2cnc3c2[nH]cnc3=O)C1O	COC1C(CO)OC(n2cnc3c2[nH]cnc3=O)C1O	3'-(O-METHYL)INOSINE	3'-(O-METHYL)INOSINE;NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)-;CHEBI:181508;NCGC00380761-01;9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-1H-PURIN-6-ONE	282.09642	-1.1433300000000002	missing	nihnp	pluskal_nih_10P_G6_id
MMHTXEATDNFMMY-WBIUFABUSA-N	MMHTXEATDNFMMY	COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1	COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1	Altenuene	Altenuene;29752-43-0;(2S,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one;BRN 4153870;CCRIS 8303;5-18-05-00113 (Beilstein Handbook Reference);CHEMBL482228;MEGxm0_000136;ACon0_001041;ACon1_002175;DTXSID60891799;NCGC00179755-01;NCGC00179755-02;6H-Dibenzo(b,d)pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-, (2-alpha,3-beta,4a-beta)-(+-)-;BRD-K26184114-001-01-8;Q63409701;(2S,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-4,4a-dihydro-2H-benzo[c]chromen-6(3H)-one;2,3,4,4a-Tetrahydro-2alpha,3beta,7-trihydroxy-9-methoxy-4abeta-methyl-6H-dibenzo[b,d]pyran-6-one;NCGC00179755-02_C15H16O6_(2S,3S,4aS)-2,3,7-Trihydroxy-9-methoxy-4a-methyl-2,3,4,4a-tetrahydro-6H-benzo[c]chromen-6-one	292.094688	-0.1954400000000002	negative	nihnp	pluskal_nih_10P_G6_id
RFVMVHYMAGKNDK-UHFFFAOYSA-N	RFVMVHYMAGKNDK	COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O	COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O	MEGxm0_000519	MEGxm0_000519;ACon1_002362;CHEBI:182251;NCGC00169917-01;NCGC00169917-02;BRD-A05987590-001-01-4;4-hydroxy-3',6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione;4-hydroxy-3',6-dimethoxy-5'-methylspiro[1-benzouran-2,4'-cyclohex-2-ene]-1',3-dione;NCGC00169917-02_C16H16O6_4-Hydroxy-2',6-dimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione	304.094688	0.4119599999999997	both	nihnp	pluskal_nih_10P_G6_id
KCAICXOYUFVURO-UHFFFAOYSA-N	KCAICXOYUFVURO	CC1CCC2C(=CCC(O)C2(C)C)C1(C)Cc1c(O)cc(CO)c(C=O)c1O	CC1CCC2C(=CCC(O)C2(C)C)C1(C)Cc1c(O)cc(CO)c(C=O)c1O	BS-1456	BS-1456;NCGC00380764-01;2,4-Dihydroxy-6-(hydroxymethyl)-3-[(1,2,3,4,4a,5,6,7-octahydro-6-hydroxy-1,2,5,5-tetramethyl-1-napht;NCGC00380764-01_C23H32O5_2,4-Dihydroxy-6-(hydroxymethyl)-3-[(6-hydroxy-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl)methyl]benzaldehyde	388.224974	2.6257500000000014	negative	nihnp	pluskal_nih_10P_G6_id
DOUKEKLEUAGITQ-NJHPPEEMSA-N	DOUKEKLEUAGITQ	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1	NCGC00380768-01_C21H24ClNO4_5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydro-7-isoquinolinyl acetate	NCGC00380768-01_C21H24ClNO4_5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydro-7-isoquinolinyl acetate	389.139386	3.872500000000003	both	nihnp	pluskal_nih_10P_G6_id
ZTVXBYHCHQJAQR-UHFFFAOYSA-N	ZTVXBYHCHQJAQR	CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C	CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C	NCGC00380762-01	NCGC00380762-01;NCGC00380762-01_C25H34O7_7-Formyl-4,7'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-6'-yl acetate	446.230453	2.05665	both	nihnp	pluskal_nih_10P_G6_id
SZHUMUJGHFQABW-IOGYURKRSA-N	SZHUMUJGHFQABW	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00380763-01	NCGC00380763-01;NCGC00380763-01_C48H76O19_(3beta,5xi,9xi,22beta)-22,24-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranuronosyl-(1->2)-beta-D-glucopyranosiduronic acid	956.49808	0.7969000000000062	both	nihnp	pluskal_nih_10P_G6_id
IVGOREXWBRGMRG-UHFFFAOYSA-N	IVGOREXWBRGMRG	COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1OC(C)C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)C1O	COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1OC(C)C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)C1O	NCGC00380765-01	NCGC00380765-01;NCGC00380765-01_C53H88O25_	1124.561468	-3.064399999999992	both	nihnp	pluskal_nih_10P_G6_id
GQSKRVQYDWZFKS-UHFFFAOYSA-N	GQSKRVQYDWZFKS	CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O	CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O	NCGC00380775-01	NCGC00380775-01;NCGC00380775-01_C13H15N3O5_	293.101171	-0.7319199999999988	both	nihnp	pluskal_nih_10P_G7_id
OAWJOZQLMVETKE-UHFFFAOYSA-N	OAWJOZQLMVETKE	CC1(C)C2CCC1(C)C(OC(=O)C(O)(CC(=O)O)CC(=O)O)C2	CC1(C)C2CCC1(C)C(OC(=O)C(O)(CC(=O)O)CC(=O)O)C2	CHEBI:143764	CHEBI:143764;NCGC00380776-01;NCGC00380776-01_C16H24O7_	328.152203	1.4249000000000005	negative	nihnp	pluskal_nih_10P_G7_id
GOQQRZOTZSUDEC-ANKZSMJWSA-N	GOQQRZOTZSUDEC	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1	NCGC00380773-01	NCGC00380773-01;NCGC00380773-01_C20H25ClO6_	396.133966	2.5484000000000018	positive	nihnp	pluskal_nih_10P_G7_id
QBTPSJBCRQLPLW-PEGOPYGQSA-N	QBTPSJBCRQLPLW	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1	NCGC00380774-01	NCGC00380774-01;NCGC00380774-01_C22H27ClO7_	438.144531	3.119200000000002	positive	nihnp	pluskal_nih_10P_G7_id
ULPUBSPPYRXUOZ-BNEJOLLZSA-N	ULPUBSPPYRXUOZ	COc1c(C(=O)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2OC(C)=O)c(C)cc(O)c1	COc1c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)cc(O)c1	Kioukasin B	Kioukasin B;NCGC00380770-01;NCGC00380770-01_C20H22N2O10_Uridine, 2'-acetate 3'-(4-hydroxy-2-methoxy-6-methylbenzoate)	450.127445	0.3717599999999993	both	nihnp	pluskal_nih_10P_G7_id
WLCHQSHZHFLMJH-GAVPBTRYSA-N	WLCHQSHZHFLMJH	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12	MEGxp0_000866	MEGxp0_000866;ACon0_000328;ACon1_000054;NCGC00168838-01;NCGC00168838-03;NCGC00168838-03_C30H46O5_(1R,2S,5aR,5bR,7aS,10R,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid	486.334525	6.010100000000007	negative	nihnp	pluskal_nih_10P_G7_id
ZIHCQBHZHMIWIB-DTQAZKPQSA-N	ZIHCQBHZHMIWIB	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C=Cc6ccccc6)C(C)(C)C5CCC43C)C2C1C	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/c6ccccc6)C(C)(C)C5CCC43C)C2C1C	URSANE DERIV	URSANE DERIV;NSC326220;NSC-326220;NCGC00380769-01;NCGC00380769-01_C39H54O4_3-{[(2E)-3-Phenyl-2-propenoyl]oxy}urs-12-en-28-oic acid	586.40221	9.29909	missing	nihnp	pluskal_nih_10P_G7_id
FXTXPMZATQSMSG-UHFFFAOYSA-N	FXTXPMZATQSMSG	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	NCGC00380772-01	NCGC00380772-01;NCGC00380772-01_C60H96O28_	1264.608812	-3.091199999999996	both	nihnp	pluskal_nih_10P_G7_id
UBLWFFBGMBRBMC-UHFFFAOYSA-N	UBLWFFBGMBRBMC	CC(O)C1NC(=O)C2CCCN2C1=O	CC(O)C1NC(=O)C2CCCN2C1=O	227777-31-3	227777-31-3;SCHEMBL14952777;CHEBI:181655;NCGC00380778-01;3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;NCGC00380778-01_C9H14N2O3_(3S,8aS)-3-[(1R)-1-Hydroxyethyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	198.100442	-1.1434000000000004	missing	nihnp	pluskal_nih_10P_G8_id
ZPSJPRVORZWSKK-UHFFFAOYSA-N	ZPSJPRVORZWSKK	COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O	COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O	NCGC00380780-01	NCGC00380780-01;NCGC00380780-01_C11H14N4O5_	282.09642	-1.1433300000000002	both	nihnp	pluskal_nih_10P_G8_id
QKTVHZCBVNESSR-UHFFFAOYSA-N	QKTVHZCBVNESSR	CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1	CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1	NCGC00380781-01	NCGC00380781-01;NCGC00380781-01_C15H20N2O5_	308.137222	-0.0967199999999983	both	nihnp	pluskal_nih_10P_G8_id
SEEGHKWOBVVBTQ-NFMPGMCNSA-N	SEEGHKWOBVVBTQ	C=C1CC23CC1CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	Gibberellin A7	Gibberellin A7;510-75-8;O302R26800;Gibb-3-ene-1,10-dicarboxylic acid,2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone,(1a,2b,4aa,4bb,10b)-;UNII-O302R26800;EINECS 208-117-0;GA7;SCHEMBL383019;CHEBI:32903;DTXSID60896860;s9333;NCGC00380795-01;Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-;Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-;HY-125572;CS-0092358;Q27104244;(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a-dihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone;(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid;(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid;2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid;NCGC00380795-01_C19H22O5_(1R,2R,5R,8R,9S,10R,12S)-12-Hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic acid	330.146724	1.9122	negative	nihnp	pluskal_nih_10P_G8_id
SYFJYRUTNACAQV-IPTPSVHJSA-N	SYFJYRUTNACAQV	C=C1CCC2C(C)(CCC=C(C)C)C(O)CCC2(C)C1Cc1c[nH]c2ccccc12	C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12	Emindole DA	Emindole DA;110883-36-8;(1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol;(1S,8aalpha)-Decahydro-5alpha-(1H-indol-3-ylmethyl)-1beta,4abeta-dimethyl-6-methylene-1-(4-methyl-3-pentenyl)napht;CHEMBL498283;NCGC00380796-01;NCGC00380796-01_C28H39NO_2-Naphthalenol, decahydro-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylene-1-(4-methyl-3-penten-1-yl)-, (1S,2S,4aR,5R,8aR)-	405.303165	6.723370000000007	missing	nihnp	pluskal_nih_10P_G8_id
PGZQNTPBISAIJS-UHFFFAOYSA-N	PGZQNTPBISAIJS	COC(=O)c1c(C(=O)c2c(OC)cc3OC4(C)CCCC(O4)c3c2O)c(OC)cc(OC)c1	COC(=O)c1c(C(=O)c2c(OC)cc3OC4(C)CCCC(O4)c3c2O)c(OC)cc(OC)c1	NCGC00380783-01	NCGC00380783-01;NCGC00380783-01_C24H26O9_	458.157682	1.2549099999999993	positive	nihnp	pluskal_nih_10P_G8_id
YJBVHJIKNLBFDX-UHFFFAOYSA-N	YJBVHJIKNLBFDX	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O	beta-Boswellic acid acetate	"beta-Boswellic acid acetate;3-acetyl-|A-boswellic acid;SCHEMBL18306259;CHEBI:175830;BCP32935;NCGC00380793-01;3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid;FT-0645076;(3|A,4|A)-3-(Acetyloxy)urs-12-en-23-oic acid;""Acetyl-beta-boswellic acid;3-O-Acetyl-(c)micro-boswellic Acid; (c)micro-Boswellic Acid Acetate"";NCGC00380793-01_C32H50O4_Urs-12-en-23-oic acid, 3-(acetyloxy)-"	498.37091	7.660300000000008	negative	nihnp	pluskal_nih_10P_G8_id
LSJHBSMFQYTUER-UHFFFAOYSA-N	LSJHBSMFQYTUER	CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1	CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1	NCGC00380777-01_C77H120N16O19_	NCGC00380777-01_C77H120N16O19_;NCGC00380777-01;52931-42-7	1572.891566	-2.540320000000009	both	nihnp	pluskal_nih_10P_G8_id
AJLVEHFNMNRXNI-MPKFMROPSA-N	AJLVEHFNMNRXNI	CC(O)COC1OC(CO)C(O)C(O)C1O	CC(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2-Hydroxypropyl beta-D-glucopyranoside	2-Hydroxypropyl beta-D-glucopyranoside;NCGC00380814-01;NCGC00380814-01_C9H18O7_2-Hydroxypropyl beta-D-glucopyranoside	238.105253	-2.8162999999999987	negative	nihnp	pluskal_nih_10P_G9_id
RDUNXXWNAKBVER-AJHBJYRYSA-N	RDUNXXWNAKBVER	C=C1CC23CC1CCC2C1(C)CCCC2(CO)C(=O)OC(C21)C3O	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(CO)C(=O)O[C@H]([C@H]21)[C@@H]3O	CHEBI:182585	CHEBI:182585;DTXSID001312268;NCGC00380801-01;NCGC00380801-01_C20H28O4_7,19-Dihydroxy-6,18-epoxykaur-16-en-18-one;(1S,2S,5R,8R,9R,10R,13R,17S)-9-hydroxy-13-(hydroxymethyl)-1-methyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one	332.198759	2.4340000000000006	negative	nihnp	pluskal_nih_10P_G9_id
GKEMOLJYROWHLA-UHFFFAOYSA-N	GKEMOLJYROWHLA	C=CC(C)(C)c1c(CC2NC(=O)C3CCCN3C2=O)c2c(cc3OC(C)(C)C=Cc3c2)[nH]1	C=CC(C)(C)c1c(CC2NC(=O)C3CCCN3C2=O)c2c(cc3OC(C)(C)C=Cc3c2)[nH]1	NCGC00380807-01	NCGC00380807-01;NCGC00380807-01_C26H31N3O3_Pyrrolo[1,2-a]pyrazine-1,4-dione, 3-[[7-(1,1-dimethyl-2-propen-1-yl)-2,8-dihydro-2,2-dimethylpyrano[3,2-f]indol-6-yl]methyl]hexahydro-	433.236542	2.7926400000000005	both	nihnp	pluskal_nih_10P_G9_id
XNXXZRQPTAQILV-CRVFWCNJSA-N	XNXXZRQPTAQILV	CC1CCN2CC34CC5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)C3CC12C(=O)N4C	C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)C3C[C@]12C(=O)N4C	MEGxm0_000506	MEGxm0_000506;NCGC00380805-01;NCGC00380805-01_C28H35N3O4_(1R,3S,5R,7S,12S)-4,4,4',4',12,14-Hexamethyl-4'H,13H-spiro[9,14-diazatetracyclo[5.5.2.0~1,9~.0~3,7~]tetradecane-5,8'-[1,4]dioxepino[2,3-g]indole]-9',13(10'H)-dione	477.262757	2.32106	positive	nihnp	pluskal_nih_10P_G9_id
ACGHJVZDNQZJOV-BMOJZYMJSA-N	ACGHJVZDNQZJOV	COc1cc2c(cc1)c1c3C(CC(C)(C)OOC(C=C(C)C)n32)N2C(=O)C3CCCN3C(=O)C2(O)C1OCC=C(C)C	COc1cc2c(cc1)c1c3[C@H](CC(C)(C)OO[C@H](C=C(C)C)n32)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1OCC=C(C)C	Fumitremorgin A	Fumitremorgin A;12626-18-5;ZR1C7949XT;(9R,14S,17S,23R,24S)-23-hydroxy-5-methoxy-12,12-dimethyl-24-(3-methylbut-2-enoxy)-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione;(5R,10S,10aR,14aS,15bS)-10a-hydroxy-7-methoxy-2,2-dimethyl-10-[(3-methylbut-2-en-1-yl)oxy]-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(H,13H)-dione;UNII-ZR1C7949XT;FUMITREMORGEN A;SCHEMBL1887086;ACon1_001759;CHEBI:72766;BRD8008;DTXSID30925479;BRD-8008;NCGC00180170-01;NCGC00180170-02;5H-12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-((3-methyl-2-butenyl)oxy)-5-(2-methyl-1-propenyl)-, (5R,10S,10aR,14aS,15bS)-;5H-12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-((3-methyl-2-butenyl)oxy)-5-(2-methyl-1-propenyl)-, (5R-(5-alpha,10-alpha,10a-alpha,14a-alpha,15b-alpha))-;C20564;BRD-K19808008-001-01-0;Q27140132;NCGC00180170-02_C32H41N3O7_5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-[(3-methyl-2-buten-1-yl)oxy]-5-(2-methyl-1-propen-1-yl)-, (5R,10S,10aR,14aS,15bS)-	579.294451	3.8453500000000025	positive	nihnp	pluskal_nih_10P_G9_id
ALFUZUYJAXAEKE-XZPMJXFYSA-N	ALFUZUYJAXAEKE	CC1C=CC=CC=CC=CC=CC(O)C(C(=O)O)C(O)CC(O)CCCC(O)CC(O)CC(O)C(C)C(=O)OC1C	C[C@H]1/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@H](O)[C@@H](C)C(=O)O[C@@H]1C	STREVERTENE A	STREVERTENE A;(3R,4S,6S,8S,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,12,14,16-hexahydroxy-3,27,28-trimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid;CHEMBL2230261;SCHEMBL16431391;CHEBI:181627;NCGC00380804-01;235090-14-9;NCGC00380804-01_C31H48O10_(2R,3S,4E,6E,8E,10E,12E,14R,15R,16R,18R,22S,24S,26S,27R)-14,16,18,22,24,26-Hexahydroxy-2,3,27-trimethyl-28-oxooxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid	580.324748	2.1917	missing	nihnp	pluskal_nih_10P_G9_id
WACCDLYIHBADOZ-KOPFIVEKSA-N	WACCDLYIHBADOZ	COC1C=CC=CC=CCC(OC(=O)C(C)NC(=O)C2CCCCC2)C(C)C(O)C(C)=CCCc2cc(cc(O)c2)NC(=O)C1	CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(cc(O)c2)NC(=O)C1	Trienomycin A	Trienomycin A;CHEMBL2017441;SCHEMBL24139969;cyclohexane-1-carbonyl-D-alanyl-3-O-methylprotoansatrienin;[(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate;NCGC00380800-01_C36H50N2O7_(5R,13S,14R,15R)-15,22-Dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl N-(cyclohexylcarbonyl)-D-alaninate	622.361802	4.783070000000005	both	nihnp	pluskal_nih_10P_G9_id
GYSCAQFHASJXRS-FFCOJMSVSA-N	GYSCAQFHASJXRS	CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C1=O	CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O	Beauvericin	Beauvericin;26048-05-5;CHEBI:3000;26S048LS2R;(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexaone;(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;UNII-26S048LS2R;SCHEMBL29355;CHEMBL249052;DTXSID00891834;HY-N6739;MFCD30541349;CS-W020817;NCGC00380798-01;Cyclo(-D-alpha-hydroxyisovaleryl-N-Me-Phe)3;NCGC00380798-01_C45H57N3O9_(3S,6R,9S,12R,15S,18R)-3,9,15-Tribenzyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	783.40948	4.748370000000004	positive	nihnp	pluskal_nih_10P_G9_id
GKMKEUWZFLWKKU-NBNGTGRASA-N	GKMKEUWZFLWKKU	C=CC(C)(O)COC1OC(CO)C(O)C(O)C1O	C=CC(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:183358	CHEBI:183358;NCGC00380816-01;NCGC00380816-01_C11H20O7_;2-Hydroxy-2-methyl-3-buten-1-yl beta-D-glucopyranoside;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylbut-3-enoxy)oxane-3,4,5-triol	264.120903	-2.260099999999999	negative	nihnp	pluskal_nih_10P_G10_id
UVGDCLGJXMBOBD-WQLSENKSSA-N	UVGDCLGJXMBOBD	CC(C)C=C1NC(=O)C(C(C)C)n2c1nc1c(cccc1O)c2=O	CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(cccc1O)c2=O	NCGC00380832-01_C18H21N3O3_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 10-hydroxy-4-(1-methylethyl)-1-(2-methylpropylidene)-, (1Z,4S)-	NCGC00380832-01_C18H21N3O3_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 10-hydroxy-4-(1-methylethyl)-1-(2-methylpropylidene)-, (1Z,4S)-	327.158292	2.3802500000000006	both	nihnp	pluskal_nih_10P_G10_id
JDNUVLAJLPVYNP-SWMGHYKJSA-N	JDNUVLAJLPVYNP	O=C(O)CCc1c(O)c(OC2OC(CO)C(O)C(O)C2O)ccc1	O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1	NCGC00380817-01	NCGC00380817-01;NCGC00380817-01_C15H20O9_	344.110732	-2.391429999999999	both	nihnp	pluskal_nih_10P_G10_id
ISLYVROQSJYFAZ-UHFFFAOYSA-N	ISLYVROQSJYFAZ	COC1=CC(=O)C=C(C)C12Oc1c(C2=O)c(OC)cc(OC)c1Cl	COC1=CC(=O)C=C(C)C12Oc1c(C2=O)c(OC)cc(OC)c1Cl	griseophenone	griseophenone;MEGxm0_000156;ACon0_000954;DTXSID301119065;NCGC00380818-01;FT-0665639;7-Chloro-2',4,6-trimethoxy-6'-methylspiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-3,4'-dione;7776-77-4;NCGC00380818-01_C17H15ClO6_7-Chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-3,4'-dione	350.055716	1.2884600000000002	positive	nihnp	pluskal_nih_10P_G10_id
VLHQGQCFFBCKMV-RSQMQNDGSA-N	VLHQGQCFFBCKMV	COc1c(CCC(=O)O)cccc1OC1OC(CO)C(O)C(O)C1O	COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:182749	CHEBI:182749;NCGC00380819-01;NCGC00380819-01_C16H22O9_;3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid	358.126382	-2.088429999999998	both	nihnp	pluskal_nih_10P_G10_id
WFIUAGOQGGAREU-APARVZKSSA-N	WFIUAGOQGGAREU	COc1cc2c(C(=O)OC(C)CCCC(=O)C(O)C(O)CC=C2)c(O)c1	COc1cc2c(C(=O)O[C@@H](C)CCCC(=O)[C@H](O)[C@H](O)C/C=C/2)c(O)c1	CHEMBL4856742	CHEMBL4856742;NCGC00380820-01;(4S,9R,10R,12E)-4-Methyl-9,10,18-trihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadecane-1(18),12,14,16-tetraene-2,8-dione;NCGC00380820-01_C19H24O7_1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-8,9,16-trihydroxy-14-methoxy-3-methyl-, (3S,8S,9R,11E)-	364.152203	0.7899599999999996	missing	nihnp	pluskal_nih_10P_G10_id
GVRDYBOOMKTYKH-UHFFFAOYSA-N	GVRDYBOOMKTYKH	CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O	CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O	CHEBI:181882	CHEBI:181882;NCGC00380811-02;3-(3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid;NCGC00380811-01!3-(3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid;NCGC00380811-02_C23H22N4O6_1H-Imidazo[1,2-a]indole-9-propanoic acid, 2,3,9,9a-tetrahydro-1,9-dihydroxy-2,2-dimethyl-3-oxo-alpha-(4-oxo-3(4H)-quinazolinyl)-	450.153934	1.4923499999999998	both	nihnp	pluskal_nih_10P_G10_id
ZGQQEJUGWPCCHA-IDDAUYTMSA-N	ZGQQEJUGWPCCHA	CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4C(O)C(=O)C32C)C1=C(CCC=C(C)C)C(=O)O	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](O)C(=O)[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O	NCGC00380815-01	NCGC00380815-01;NCGC00380815-01_C31H42O7_5-Heptenoic acid, 2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17E)-16-(acetyloxy)-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methyl-, (2E)-	526.293054	4.829300000000004	negative	nihnp	pluskal_nih_10P_G10_id
DSOITGJEUKHAJN-UHFFFAOYSA-N	DSOITGJEUKHAJN	COc1c2CNC(=O)c2cc(OCC=C(C)C)c1C	COc1c2CNC(=O)c2cc(OCC=C(C)C)c1C	Zinnimidine	Zinnimidine;148717-77-5;4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)-2,3-dihydroisoindol-1-one;C10626;1H-Isoindol-1-one, 2,3-dihydro-4-methoxy-5-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-;AC1L9DKE;CHEBI:10116;DTXSID60331988;NCGC00380840-01;Q27108589;4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)isoindolin-1-one;NCGC00380840-01_C15H19NO3_4-Methoxy-5-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-1-isoindolinone	261.136493	1.50307	positive	nihnp	pluskal_nih_10P_G11_id
FCHJZJFIDNMNBS-CLBXSRGTSA-N	FCHJZJFIDNMNBS	OCC1=CCC2C=COC(OC3OC(CO)C(O)C(O)C3O)C12	OCC1=CC[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	MEGxp0_001129	MEGxp0_001129;SCHEMBL2989887;CHEMBL3622807;ACon1_001085;Bartsioside, >=95% (LC/MS-ELSD);NCGC00169691-01;NCGC00169691-02;BRD-K86735058-001-01-2;NCGC00169691-02_C15H22O8_(1S,4aR,7aS)-7-(Hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside	330.131468	-1.772299999999999	negative	nihnp	pluskal_nih_10P_G11_id
ZCEYUYRVYFKPRM-UHFFFAOYSA-N	ZCEYUYRVYFKPRM	CC(C)(O)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1	CC(C)(O)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1	CHEBI:181657	CHEBI:181657;NCGC00380837-01;NCGC00380837-01_C18H27NO5_;N-(1,4-DIHYDROXY-4-METHYLPENTAN-2-YL)-3-HYDROXY-5-OXO-6-PHENYLHEXANAMIDE	337.188923	0.5226899999999992	positive	nihnp	pluskal_nih_10P_G11_id
KALVKBCVJGXOKE-UHFFFAOYSA-N	KALVKBCVJGXOKE	CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2c(c(O)ccc2)C1O	CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2c(c(O)ccc2)C1O	MEGxm0_000252	MEGxm0_000252;ACon0_000583;ACon1_000412;CHEBI:182228;NCGC00169103-01;NCGC00169103-03;BRD-A54873021-001-01-5;1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione;NCGC00169103-03_C19H18O6_Benz[3,4]anthra[1,2-b]oxirene-5,6-dione, 1a,2,3,4,5b,11,11a,11b-octahydro-10,11,11a-trihydroxy-3-methyl-	342.110338	0.4739699999999998	both	nihnp	pluskal_nih_10P_G11_id
XRIRDTGIFOWQDB-CCGADRJDSA-N	XRIRDTGIFOWQDB	C=C1CC23CC1C(O)CC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O	C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	Gibberellin A30	Gibberellin A30;NCGC00380836-01;NCGC00380836-01_C19H22O6_(1R,2R,4S,5R,8R,9S,10R,11S,12S)-4,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic acid	346.141638	0.8829999999999998	negative	nihnp	pluskal_nih_10P_G11_id
NJEWNTGSXKRWKA-MJPABCAUSA-N	NJEWNTGSXKRWKA	C=C1CC23CC1CCC2C1(C)CCC(O)C(C)(C(=O)O)C1C3C(=O)O	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	Gibberellin A14	Gibberellin A14;4955-22-0;429678-85-3;(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid;gibberellin 14;GA14;SCHEMBL16499754;CHEBI:29588;DTXSID90332089;LMPR0104170015;NCGC00380833-01;ent-3alpha-hydroxygibberell-16-ene-7,9-dioic acid;Q27110160;(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid;2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid;NCGC00380833-01_C20H28O5_Gibbane-1,10-dicarboxylic acid, 2-hydroxy-1,4a-dimethyl-8-methylene-, (1alpha,2beta,4aalpha,4bbeta,10beta)-	348.193674	2.9315	negative	nihnp	pluskal_nih_10P_G11_id
IAGSHEHQJJTLLR-SAOPYPMHSA-N	IAGSHEHQJJTLLR	CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)CO)OCC(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	NCGC00347379-02	NCGC00347379-02;NCGC00347379-02_C46H74O16_Olean-12-en-28-oic acid, 23-hydroxy-3-[[O-beta-D-xylopyranosyl-(1->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy]-, (3beta,5xi,9xi)-	882.497686	1.984400000000004	both	nihnp	pluskal_nih_10P_G11_id
HPDJFHJDZYIBCP-GFZBMPBCSA-N	HPDJFHJDZYIBCP	COc1c(C2OC(=O)C(C)(O)C2O)cc(CCC(=O)OCC2OC(Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)C(O)C(O)C2O)c(OC2OC(CO)C(O)C(O)C2O)c1	COc1c(C2OC(=O)C(C)(O)C2O)cc(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	NCGC00380842-01	NCGC00380842-01;NCGC00380842-01_C42H54O25_3-{5-(3,4-Dihydroxy-4-methyl-5-oxotetrahydro-2-furanyl)-2-[(6-O-{3-[5-(3,4-dihydroxy-4-methyl-5-oxotetrahydro-2-furanyl)-2-(beta-D-glucopyranosyloxy)-4-methoxyphenyl]propanoyl}-beta-D-glucopyranosyl)oxy]-4-methoxyphenyl}propanoic acid	958.295417	-6.386779999999996	both	nihnp	pluskal_nih_10P_G11_id
IJOCZMKYIFYFQK-UHFFFAOYSA-N	IJOCZMKYIFYFQK	CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O	CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O	DTXSID00904892	DTXSID00904892;ACon1_002061;CHEBI:182386;NCGC00179869-01;NCGC00179869-02;3-[2-(2,3-dihydroxy-5,6,8a-trimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl)ethyl]-5-hydroxyfuran-2(5H)-one;4-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one;4-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-uran-5-one;NCGC00179869-02_C20H30O6_2(5H)-Furanone, 5-hydroxy-3-[2-(octahydro-2,3-dihydroxy-5,6,8a-trimethylspiro[naphthalene-1(2H),2'-oxiran]-5-yl)ethyl]-	366.204239	1.5214	both	nihnp	pluskal_nih_10P_G12_id
PCEVWHNBXIFFPJ-OTCFHACESA-N	PCEVWHNBXIFFPJ	OCC1(O)COC(OCC2OC(Oc3c[nH]c4ccccc34)C(O)C(O)C2O)C1O	OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3c[nH]c4ccccc34)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	CHEBI:181626	CHEBI:181626;NCGC00380844-01;(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)oxane-3,4,5-triol;NCGC00380844-01_C19H25NO10_beta-D-Glucopyranoside, 1H-indol-3-yl 6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-	427.147846	-3.079329999999995	negative	nihnp	pluskal_nih_10P_G12_id
NETXGRNQKFELFY-ASUBUDITSA-N	NETXGRNQKFELFY	C=C1CC2C3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)C2(C)C2(C(=O)OC)C(=O)C(C)OC(=O)C12C	C=C1CC2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)C2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C	NCGC00347772-02	NCGC00347772-02;methyl (4bR,10aR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate;NCGC00347772-02_C26H30O8_4aH-Phenanthro[2,1-c]pyran-4a-carboxylic acid, 1,3,4,4b,5,7,8,10a,10b,11,12,12a-dodecahydro-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,5,8-tetraoxo-, methyl ester, (4bR,10aR,12aS)-	470.194068	2.815100000000001	missing	nihnp	pluskal_nih_10P_G12_id
VXNANBMCYPZBSM-LKMGSFPNSA-N	VXNANBMCYPZBSM	CC=CC=CC(O)=C1C(=O)C2(C)C3C(C(=O)CCC=CC)=C(O)C4(C)C1C1(C)OC4(O)C3(C)OC12O	C/C=C/C=C/C(O)=C1C(=O)[C@]2(C)C3C(C(=O)CC/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	NCGC00380849-01_C28H34O8_(2E,4E)-1-{(1R,3S,7S,8R,10S)-12-[(4E)-4-Hexenoyl]-1,6,8,13-tetrahydroxy-3,7,10,14-tetramethyl-2,9-dioxapentacyclo[8.4.0.0~3,8~.0~4,14~.0~7,11~]tetradeca-5,12-dien-5-yl}-2,4-hexadien-1-one	NCGC00380849-01_C28H34O8_(2E,4E)-1-{(1R,3S,7S,8R,10S)-12-[(4E)-4-Hexenoyl]-1,6,8,13-tetrahydroxy-3,7,10,14-tetramethyl-2,9-dioxapentacyclo[8.4.0.0~3,8~.0~4,14~.0~7,11~]tetradeca-5,12-dien-5-yl}-2,4-hexadien-1-one	498.225368	3.4782000000000024	negative	nihnp	pluskal_nih_10P_G12_id
LABWQTNVUKYYIP-ANNCGNFZSA-N	LABWQTNVUKYYIP	C=CC1(C)C=C2CCC3C(C)(C)C(OC4OC(CO)C(O)C4O)CCC3(C)C2CC1OC1OC(C)C(O)C(O)C1O	C=CC1(C)C=C2CCC3C(C)(C)C(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CCC3(C)C2CC1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	ACon1_002023	ACon1_002023;NCGC00179906-01;NCGC00179906-03;BRD-A73322460-001-01-8;NCGC00179906-03_C31H50O10_3-(alpha-L-Arabinofuranosyloxy)pimara-8(14),15-dien-12-yl 6-deoxy-beta-D-galactopyranoside	582.340398	1.3982	negative	nihnp	pluskal_nih_10P_G12_id
LIFSGPPJRHEFEY-DJKKODMXSA-N	LIFSGPPJRHEFEY	CC(=CCCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)O	C/C(=C\CCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)O	ACon1_002063	ACon1_002063;NCGC00179866-01;NCGC00179866-03;BRD-A73818233-001-01-1;NCGC00179866-03_C35H56O9_9,19-Cyclolanost-24-en-26-oic acid, 12,15-dihydroxy-3-(pentopyranosyloxy)-, (24E)-	620.392433	3.6385000000000014	both	nihnp	pluskal_nih_10P_G12_id
NCXMLFZGDNKEPB-FFPOYIOWSA-N	NCXMLFZGDNKEPB	CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O	C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O	NATAMYCIN	"NATAMYCIN;pimaricin;Tennecetin;Delvocid;Mycophyt;Myprozine;Synogil;Pimafucin;7681-93-8;Natacyn;Pimaracin;Antibiotic A-5283;CL 12,625;Pimaricine;Delvolan;Delvopos;Natafucin;8O0C852CPO;INS NO.235;INS-235;Natamycin(Pimaricin);NSC-759167;CL-12625;E-235;CL 12625;Natamicina;Natamycine;Natamycinum;Pimarizin;6,11,28-Trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid, 22-[(3-amino-3,6-dideoxy-.beta.-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-, (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-;Pimarizin [German];Natamycine [INN-French];Natamycinum [INN-Latin];Natamicina [INN-Spanish];DTXSID6021163;UNII-8O0C852CPO;Natamycin [USAN:USP:INN:BAN];NCGC00016686-01;(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0~5,7~]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;6,11,28-TRIOXATRICYCLO(22.3.1.05,7)OCTACOSA-8,14,16,18,20-PENTAENE-25-CARBOXYLIC ACID, 22-((3-AMINO-3,6-DIDEOXY-.BETA.-D-MANNOPYRANOSYL)OXY)-1,3,26-TRIHYDROXY-12-METHYL-10-OXO-, (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-;E235;CAS-7681-93-8;EINECS 231-683-5;MFCD00135085;""Pimaricin; Natamycin"";ene-25-carboxylic acid;NATAMYCIN [FCC];NATAMYCIN [INN];PIMARICIN [JAN];NATAMYCIN [MI];NATAMYCIN [INCI];NATAMYCIN [USAN];NATAMYCIN [VANDF];NATAMYCIN [MART.];NATAMYCIN [USP-RS];NATAMYCIN [WHO-DD];SCHEMBL18140;DTXCID301163;NATAMYCIN [ORANGE BOOK];CHEMBL1200656;NATAMYCIN [USP MONOGRAPH];EX-A1989;HY-B0133;Tox21_110561;BDBM50370755;AKOS030485970;CS-1909;DB00826;NSC 759167;NICOTINAMIDE_ADENINE_DINUCLEOTIDE;16-(3-Amino-3,6-didesoxy-beta-D-mannopyranosyloxy)-5,6-epoxy-8,12,14-trihydroxy-26-methyl-2,10-dioxo-1-oxacyclohexacosa-3,17,19,21,23-pentaen-13-carbonsaeure;Stereoisomer of 22-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo(22.3.1.0(sup 5,7))octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;Natamycin, VETRANAL(TM), analytical standard;NCGC00373238-02_C33H47NO13_Delvocid;EN300-22411493;Pimaricin preparation, ~2.5%, aqueous suspension;Q248466;Natamycin, United States Pharmacopeia (USP) Reference Standard;Pimaricin, from Streptomyces chattanoogensis, >=95% (HPLC);""Natamycin, Pharmaceutical Secondary Standard; Certified Reference Material"";(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid;(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3-Amino-3,6-dideoxy-?-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-penta;(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0,5,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid"	665.304741	0.1197000000000032	missing	nihnp	pluskal_nih_10P_G12_id
IRXIEUDBDWXTTL-NKVVMBDVSA-N	IRXIEUDBDWXTTL	CC(=O)OCC1OC(OC2CCC34CC35CC(O)C3(C)C(C(C)CCC=C(C)C(=O)O)C(O)CC3(C)C5CCC4C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O	CC(=O)OCC1OC(O[C@H]2CC[C@]34C[C@]35CC(O)[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)C(O)C[C@@]3(C)C5CC[C@H]4C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O	NCGC00380845-01	NCGC00380845-01;NCGC00380845-01_C43H68O15_9,19-Cyclolanost-24-en-26-oic acid, 3-[(6-O-acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-, (3beta,8xi,9beta,24E)-	824.455821	2.033500000000003	missing	nihnp	pluskal_nih_10P_G12_id
JIEVZPUBUDASNE-UHFFFAOYSA-N	JIEVZPUBUDASNE	CC1OC2OC(=O)C3(C)CC4=C(CO)C5=C(CC(=O)C4(C)C(C1=O)C23)C(C)(C)OC(=O)C5	CC1OC2OC(=O)C3(C)CC4=C(CO)C5=C(CC(=O)C4(C)C(C1=O)C23)C(C)(C)OC(=O)C5	NCGC00381216-01	NCGC00381216-01;NCGC00381216-01_C24H28O8_Furo[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f][2]benzopyran-1,5,9,13(2H,11H)-tetrone, 3a,5a,6,8,12,13a,13b,13c-octahydro-7-(hydroxymethyl)-2,5a,11,11,13a-pentamethyl-	444.178418	1.7896	negative	nihnp	pluskal_nih_11P_A2_id
ALPIUWBZQOROIJ-LHZCODTLSA-N	ALPIUWBZQOROIJ	COc1c(OC)cc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc1	COc1c(OC)cc(OC2OC(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C(O)C2O)cc1	CHEBI:182562	CHEBI:182562;NCGC00381226-01;(2R,3R,4R,5R,6S)-2-[[6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;NCGC00381226-01_C20H30O12_Hexopyranoside, 3,4-dimethoxyphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-	462.173726	-3.652929999999996	both	nihnp	pluskal_nih_11P_A2_id
LZMUZSFHEIXIJR-UHFFFAOYSA-N	LZMUZSFHEIXIJR	CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5cocc5)C(=O)C5OC543)C12C	CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5cocc5)C(=O)C5OC543)C12C	CHEBI:182781	CHEBI:182781;NCGC00347740-02;[12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate;[12-acetyloxy-6-(uran-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate;NCGC00347740-02_C30H40O8_Androstan-16-one, 1,7-bis(acetyloxy)-14,15-epoxy-17-(3-furanyl)-3-hydroxy-4,4,8-trimethyl-	528.272318	4.131790000000004	missing	nihnp	pluskal_nih_11P_A2_id
QATFYHWTNMSERU-UHFFFAOYSA-N	QATFYHWTNMSERU	CCC(C)C(=O)OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)CC1(C)C(c2cocc2)CC2OC215	CCC(C)C(=O)OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)CC1(C)C(c2cocc2)CC2OC215	NCGC00381227-01	NCGC00381227-01;NCGC00381227-01_C31H40O10_	572.262147	2.2323899999999988	negative	nihnp	pluskal_nih_11P_A2_id
NGNMVXFBFBZQAG-TWJMZOPMSA-N	NGNMVXFBFBZQAG	COc1c(O)cc(C=CC(=O)OC2C(C)OC(OC3C=C(CO)C4C(OC5OC(CO)C(O)C(O)C5O)OC=CC34)C(O)C2O)cc1	COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1	Scropheanoside I	Scropheanoside I;ACon1_002177;NCGC00179753-01;NCGC00179753-02;BRD-K59213905-001-01-8;156161-98-7;NCGC00179753-02_C31H40O16_(1S,4aR,5S,7aS)-5-({6-Deoxy-4-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside	668.231635	-2.9507299999999903	both	nihnp	pluskal_nih_11P_A2_id
NVKSXODNGLJJHQ-QWQCSYSWSA-N	NVKSXODNGLJJHQ	COc1c(OC)cc(CCOC2OC(COC3OCC(O)(CO)C3O)C(OC(=O)C=Cc3cc(O)c(O)cc3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1	COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1	NCGC00381215-01	NCGC00381215-01;NCGC00381215-01_C36H48O19_beta-D-Glucopyranoside, 2-(3,4-dimethoxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-	784.278979	-3.904059999999984	both	nihnp	pluskal_nih_11P_A2_id
BDQVTRRVULQEPY-QRCIITMISA-N	BDQVTRRVULQEPY	CC(C)=CCCC(C)=CCCC(C)=CCOC1OC(COC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC4OCC(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O	CC(C)=CCC/C(C)=C/CC/C(C)=C/COC1OC(COC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC4OCC(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O	NCGC00381229-01	NCGC00381229-01;NCGC00381229-01_C54H90O30_Hexopyranoside, (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl O--6-deoxyhexopyranosyl-(1->4)-O-pentopyranosyl-(1->4)-O--6-deoxyhexopyranosyl-(1->4)-O--6-deoxyhexopyranosyl-(1->3)-O-[O-pentopyranosyl-(1->4)pentopyranosyl-(1->6)]-	1218.551691	-5.832599999999995	both	nihnp	pluskal_nih_11P_A2_id
FQIQTIUZOUXZTP-UHFFFAOYSA-N	FQIQTIUZOUXZTP	CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C8O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O	CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C8O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O	NCGC00381217-01	NCGC00381217-01;NCGC00381217-01_C60H98O29_3-{[Hexopyranosyl-(1->6)hexopyranosyl-(1->3)hexopyranosyl-(1->3)hexopyranosyl-(1->3)hexopyranosyl]oxy}-21-hydroxyolean-12-en-28-oic acid	1282.619377	-4.674599999999993	both	nihnp	pluskal_nih_11P_A2_id
DFGOIVFBKDWNBI-QXFWGQDYSA-N	DFGOIVFBKDWNBI	C=C1C(=O)OC2C1CC(=O)C(C)C(O)(C(=O)C=CC)C2OC(=O)C(C)CC	C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)CC	MEGxp0_001669	MEGxp0_001669;ACon0_000635;NCGC00381237-01;NCGC00381237-01_C20H26O7_Butanoic acid, 2-methyl-, (3aS,6R,7S,8S,8aR)-octahydro-7-hydroxy-6-methyl-3-methylene-2,5-dioxo-7-[(2E)-1-oxo-2-buten-1-yl]-2H-cyclohepta[b]furan-8-yl ester	378.167853	1.5272999999999997	both	nihnp	pluskal_nih_11P_A3_id
AKARZXADDNXORH-WQVLWSBKSA-N	AKARZXADDNXORH	O=C(C=Cc1ccccc1)OC1C(CO)OC(CO)(OC2OC(CO)C(O)C(O)C2O)C1O	O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	NCGC00381233-01	NCGC00381233-01;NCGC00381233-01_C21H28O12_alpha-D-Glucopyranoside, 4-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-beta-D-fructofuranosyl	472.158076	-3.1860099999999973	both	nihnp	pluskal_nih_11P_A3_id
ZIBGPNICZWZARG-HTENHSRISA-N	ZIBGPNICZWZARG	CC=C(C)C(O)C(C)C=C(C)C=CCC(C)=CCc1c(C)c(OC2OC(C)C(O)C(O)C2O)c(OC)c(OC)n1	C/C=C(\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1c(C)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c(OC)n1	NCGC00381238-01	NCGC00381238-01;NCGC00381238-01_C31H47NO8_2-[(2E,5E,7E,11E)-10-Hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraen-1-yl]-5,6-dimethoxy-3-methyl-4-pyridinyl 6-deoxy-alpha-L-mannopyranoside	561.330167	2.4614700000000003	both	nihnp	pluskal_nih_11P_A3_id
WTAMGABZURYMPQ-RQZCQDPDSA-N	WTAMGABZURYMPQ	CC=C(C)C(=O)OC1C2(O)CC3=C4CC(=O)OC(c5cocc5)C4(C)CCC3C(C)(C2=O)C(C(OC(C)=O)C(=O)OC)C1(C)C	C/C=C(\C)C(=O)OC1C2(O)CC3=C4CC(=O)OC(c5cocc5)C4(C)CCC3C(C)(C2=O)C(C(OC(C)=O)C(=O)OC)C1(C)C	DTXSID401349021	DTXSID401349021;NCGC00381230-01;[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate;NCGC00381230-01_C34H42O11_7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, alpha-(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-11-hydroxy-4a,7,9,9-tetramethyl-10-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2,13-dioxo-, methyl ester	626.272712	4.274690000000004	positive	nihnp	pluskal_nih_11P_A3_id
WYUMOABRAAEBAO-XMIJWRSESA-N	WYUMOABRAAEBAO	CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(O)C1OC(=O)C=Cc1ccc(O)cc1	C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1	MEGxp0_000610	MEGxp0_000610;ACon1_002349;NCGC00169930-01;NCGC00169930-02;(1aS)-2alpha-(beta-D-Glucopyranosyloxy)-6alpha-[4-O-(p-hydroxycinnamoyl)-alpha-L-rhamnopyranosyloxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-1abeta-methanol;NCGC00169930-02_C30H38O16_(1aS,1bS,2S,5aR,6S,6aS)-6-({6-Deoxy-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	654.215985	-3.285719999999994	negative	nihnp	pluskal_nih_11P_A3_id
FLSPBPZSXFDRFE-HHQDNIDLSA-N	FLSPBPZSXFDRFE	CC1COC2(OC3CC4C5CC(OC6OC(C)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1	CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1	ACon1_001989	ACon1_001989;NCGC00179940-01;NCGC00179940-02;NCGC00179940-02_C39H64O13_beta-D-Glucopyranoside, 3,23-dihydroxyspirostan-6-yl 6-deoxy-4-O-(6-deoxy-alpha-L-mannopyranosyl)-	740.434692	1.4390000000000025	both	nihnp	pluskal_nih_11P_A3_id
BPDAGEICGCCTGJ-NAQSOZSBSA-N	BPDAGEICGCCTGJ	CC(OC(=O)C=Cc1ccc(O)cc1)C1=CC2(C=CC3C(C(=O)O)=COC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C32)OC1=O	C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O	NCGC00381231-01	NCGC00381231-01;NCGC00381231-01_C35H40O19_Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-4a,7a-dihydro-4'-[(1R)-1-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethyl]-5'-oxo-, (1S,4aS,7S,7aS)-	764.216379	-3.1903199999999945	both	nihnp	pluskal_nih_11P_A3_id
LSHAJDRFVTXNOB-UHFFFAOYSA-N	LSHAJDRFVTXNOB	C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12	C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12	NCGC00381234-01	NCGC00381234-01;NCGC00381234-01_C48H74O19_6-Deoxyhexopyranosyl-(1->4)-[hexopyranosyl-(1->6)]-1-O-[27-hydroxy-3,27,28-trioxolup-20(29)-en-28-yl]hexopyranose	954.48243	0.2969000000000072	both	nihnp	pluskal_nih_11P_A3_id
RMCNAGFAGLJBPK-LFYBBSHMSA-N	RMCNAGFAGLJBPK	C=C(CCC=C(C)C(=O)O)C1(O)CC=C(C)CC1	C=C(CC/C=C(\C)C(=O)O)C1(O)CC=C(C)CC1	ACon1_002408	ACon1_002408;NCGC00169874-01;NCGC00169874-02;BRD-A68868865-001-01-8;NCGC00169874-02_C15H22O3_(2E)-6-(1-Hydroxy-4-methyl-3-cyclohexen-1-yl)-2-methyl-2,6-heptadienoic acid	250.156895	3.2150000000000016	missing	nihnp	pluskal_nih_11P_A4_id
MVTJPWLZIBFZTI-YTXTXJHMSA-N	MVTJPWLZIBFZTI	CCCC=CC=CC1CC(O)C2(O)C(=O)OCC12	CCC/C=C/C=C/C1CC(O)C2(O)C(=O)OCC12	NCGC00381242-01	NCGC00381242-01;NCGC00381242-01_C14H20O4_	252.136159	1.1838	missing	nihnp	pluskal_nih_11P_A4_id
FBUJYYRONHLNQF-JTGGRASYSA-N	FBUJYYRONHLNQF	CC(=O)OC1CCC(C)C2(C)C(OC(C)=O)c3c(occ3C)C(=O)C12	CC(=O)O[C@H]1CC[C@H](C)[C@@]2(C)[C@H](OC(C)=O)c3c(occ3C)C(=O)[C@H]12	MEGxp0_001644	MEGxp0_001644;ACon0_000313;ACon1_000245;NCGC00180744-01;NCGC00180744-03;BRD-K00864688-001-01-1;NCGC00180744-03_C19H24O6_Naphtho[2,3-b]furan-9(4H)-one, 4,8-bis(acetyloxy)-4a,5,6,7,8,8a-hexahydro-3,4a,5-trimethyl-, (4S,4aR,5S,8S,8aS)-	348.157288	3.208490000000002	positive	nihnp	pluskal_nih_11P_A4_id
ASFSFFDVAZBZON-YWEYNIOJSA-N	ASFSFFDVAZBZON	CCC=CCC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O	CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O	NCGC00381246-01	NCGC00381246-01;NCGC00381246-01_C20H30O5_2-Cyclopentene-1-octanoic acid, 1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-	350.209324	4.2150000000000025	negative	nihnp	pluskal_nih_11P_A4_id
QCHGZRADLYPSQB-SCRPALTRSA-N	QCHGZRADLYPSQB	CC(C)C(C#N)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	CC(C)C(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	NCGC00381239-01	NCGC00381239-01;NCGC00381239-01_C17H29NO10_2-{[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-3-methylbutanenitrile	407.179146	-2.7971199999999974	negative	nihnp	pluskal_nih_11P_A4_id
CBLZOHGNZALBTH-WQLSENKSSA-N	CBLZOHGNZALBTH	C=CC1(C)CC(OC(=O)C(C)=CCOC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO	C=CC1(C)CC(OC(=O)/C(C)=C\COC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO	NCGC00381245-01	NCGC00381245-01;NCGC00381245-01_C22H30O8_2-[6-{[(2Z)-4-Acetoxy-2-methyl-2-butenoyl]oxy}-2-hydroxy-3-(3-hydroxy-1-propen-2-yl)-4-methyl-4-vinylcyclohexyl]acrylic acid	422.194068	1.7861999999999996	both	nihnp	pluskal_nih_11P_A4_id
NUXKLJINNAOFAH-CNHKJKLMSA-N	NUXKLJINNAOFAH	CC=C(C)C(=O)OC1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2C1(C)CCC2(O)C(C)C	C/C=C(\C)C(=O)OC1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2C1(C)CCC2(O)C(C)C	NCGC00381251-01	NCGC00381251-01;NCGC00381251-01_C27H36O6_Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-4-azulenyl ester	456.251189	4.431880000000004	negative	nihnp	pluskal_nih_11P_A4_id
FIDNWEXBAPOGEH-RUHMBFGZSA-N	FIDNWEXBAPOGEH	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1	COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1	NCGC00381243-01	NCGC00381243-01;NCGC00381243-01_C39H48O21_	852.268809	-3.812049999999984	both	nihnp	pluskal_nih_11P_A4_id
WBLTVUMJMJIOGQ-UHFFFAOYSA-N	WBLTVUMJMJIOGQ	CC1CCC2C(C(=O)O)=CC3C(O)C(C)(C)CC123	CC1CCC2C(C(=O)O)=CC3C(O)C(C)(C)CC123	69394-19-0	69394-19-0;9-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid;BS-1324;NCGC00381256-01;NCGC00381256-01_C15H22O3_6-Hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid	250.156895	2.450500000000001	missing	nihnp	pluskal_nih_11P_A5_id
GKBWOXATOXYNRG-FMIVXFBMSA-N	GKBWOXATOXYNRG	C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CCC(C)=CC(=O)O	C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O	NCGC00381257-01	NCGC00381257-01;NCGC00381257-01_C20H30O5_1-Naphthalenecarboxylic acid, 5-[(3E)-4-carboxy-3-methyl-3-buten-1-yl]decahydro-3-hydroxy-1,4a-dimethyl-6-methylene-	350.209324	3.631800000000002	negative	nihnp	pluskal_nih_11P_A5_id
MAIBJLULESJFCV-UHFFFAOYSA-N	MAIBJLULESJFCV	COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC	COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC	CHEBI:181546	CHEBI:181546;NCGC00381261-01;1,2,3-trimethoxy-5-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]benzene;NCGC00381261-01_C22H28O4_Benzene, 1,2,3-trimethoxy-5-[2-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]ethyl]-	356.198759	2.8835400000000018	positive	nihnp	pluskal_nih_11P_A5_id
NGFGTILXQGWJEE-IDAHCIMXSA-N	NGFGTILXQGWJEE	CC(=O)OC1C(=O)C2C3OCC4=C3C(C)(CCC4O)CCC2(C)C1C(C)C	CC(=O)OC1C(=O)C2C3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C	CHEBI:181597	CHEBI:181597;NCGC00381252-01;[(5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate;NCGC00381252-01_C22H32O5_10H-Azuleno[4,5,6-cd]isobenzofuran-10-one, 9-(acetyloxy)-2,3,4,5,5a,6,7,7a,8,9,10a,10b-dodecahydro-3-hydroxy-5a,7a-dimethyl-8-(1-methylethyl)-, (3S,5aR,7aR,8R)-	376.224974	3.045700000000002	missing	nihnp	pluskal_nih_11P_A5_id
VEDWXCWBMDQNCV-UHFFFAOYSA-N	VEDWXCWBMDQNCV	O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c3[nH]cnc4=O)C(O)C2O)c1	O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c3[nH]cnc4=O)C(O)C2O)c1	NCGC00347753-02_C19H18N4O7_9H-Purin-6-ol, 9-[1-(3-carboxyphenyl)-2,3-dideoxyheptodialdo-7,4-furanosyl]-	NCGC00347753-02_C19H18N4O7_9H-Purin-6-ol, 9-[1-(3-carboxyphenyl)-2,3-dideoxyheptodialdo-7,4-furanosyl]-	414.117549	0.4621499999999996	both	nihnp	pluskal_nih_11P_A5_id
NFHFUYXLQKSNLH-UHFFFAOYSA-N	NFHFUYXLQKSNLH	CCC(C)C(C(=O)O)N1Cc2c(C1=O)c(C(=O)O)c(OC)c(C)c2OCC=C(C)C	CCC(C)C(C(=O)O)N1Cc2c(C1=O)c(C(=O)O)c(OC)c(C)c2OCC=C(C)C	NCGC00381253-01	NCGC00381253-01;NCGC00381253-01_C22H29NO7_2H-Isoindole-2-acetic acid, 7-carboxy-1,3-dihydro-6-methoxy-5-methyl-4-[(3-methyl-2-buten-1-yl)oxy]-alpha-(1-methylpropyl)-1-oxo-	419.194402	2.3582600000000005	both	nihnp	pluskal_nih_11P_A5_id
FKMMWCMRFJRLIO-UHFFFAOYSA-N	FKMMWCMRFJRLIO	CC(=O)OC1C(OC(=O)c2ccccc2)C2C(=C(C)CCC2(C)C)C23CCC(C)(C2)C(=O)CC13	CC(=O)OC1C(OC(=O)c2ccccc2)C2C(=C(C)CCC2(C)C)C23CCC(C)(C2)C(=O)CC13	NCGC00381262-01	NCGC00381262-01;NCGC00381262-01_C29H36O5_9,11a-Methano-11aH-cyclohepta[a]naphthalen-8(9H)-one, 6-(acetyloxy)-5-(benzoyloxy)-2,3,4,4a,5,6,6a,7,10,11-decahydro-1,4,4,9-tetramethyl-	464.256274	5.620890000000006	positive	nihnp	pluskal_nih_11P_A5_id
LHYCMCBENMMKGY-UHFFFAOYSA-N	LHYCMCBENMMKGY	CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13	CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13	NCGC00381263-01	NCGC00381263-01;NCGC00381263-01_C31H40O7_3,9-Diacetoxy-2,6,6,13-tetramethyl-12-oxotetracyclo[11.2.1.0~1,10~.0~2,7~]hexadec-8-yl benzoate	524.277404	5.242390000000006	positive	nihnp	pluskal_nih_11P_A5_id
KUTDAKOPPDXZDV-UHFFFAOYSA-N	KUTDAKOPPDXZDV	CC1(C)CCCC2(C)C(CO)C(CO)=CCC12	CC1(C)CCCC2(C)C(CO)C(CO)=CCC12	SCHEMBL4105486	SCHEMBL4105486;NCGC00381456-01;[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol;NCGC00381456-01_C15H26O2_(5,5,8a-Trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-diyl)dimethanol	238.19328	2.749900000000001	missing	nihnp	pluskal_nih_11P_A6_id
MPOXQBRZHHNMER-YTXTXJHMSA-N	MPOXQBRZHHNMER	CCCC=CC=CC1CC(O)C(O)C(=O)C1CO	CCC/C=C/C=C/C1CC(O)C(O)C(=O)C1CO	NSC246119	NSC246119;CHEMBL2005370;BS-1570;5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one;NCGC00381277-01;Q44284054;NCGC00381277-01_C14H22O4_Cyclohexanone, 3-[(1E,3E)-1,3-heptadien-1-yl]-5,6-dihydroxy-2-(hydroxymethyl)-	254.151809	0.8181999999999998	missing	nihnp	pluskal_nih_11P_A6_id
RNIKQZXKWIZFHL-HWKANZROSA-N	RNIKQZXKWIZFHL	CC=CCCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1	C/C=C/CCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1	CHEBI:182257	CHEBI:182257;NCGC00381271-01;7-butyl-6,8-dihydroxy-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-1-one;NCGC00381271-01_C18H24O4_7-Butyl-6,8-dihydroxy-3-[(3E)-3-penten-1-yl]-3,4-dihydro-1H-isochromen-1-one	304.167459	2.7892500000000013	both	nihnp	pluskal_nih_11P_A6_id
YORZZUYHPOREJM-DCSNAHRYSA-N	YORZZUYHPOREJM	OCC1(O)COC(OCC2OC(Oc3ccccc3)C(O)C(O)C2O)C1O	OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	CHEBI:181299	CHEBI:181299;NCGC00381280-01;(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenoxyoxane-3,4,5-triol;NCGC00381280-01_C17H24O10_Phenyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	388.136947	-3.132209999999996	negative	nihnp	pluskal_nih_11P_A6_id
MHJYRHBCBPGGHL-IFTGIQGKSA-N	MHJYRHBCBPGGHL	CC(C)C(O)(CO)CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:182061	CHEBI:182061;NCGC00381274-01;(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol;NCGC00381274-01_C18H34O12_3-Hydroxy-3-(hydroxymethyl)-4-methylpentyl 6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	442.205027	-3.962699999999995	both	nihnp	pluskal_nih_11P_A6_id
MBPFTSPFFNRGLA-BJXFZFHDSA-N	MBPFTSPFFNRGLA	C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCOC2OC(CO)C(O)C(O)C2O)C(O)C1O	C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O	CHEBI:181317	CHEBI:181317;NCGC00381276-01;[3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate;NCGC00381276-01_C22H34O14_Hexitol, 2,6-anhydro-, 5-[4-(beta-D-glucopyranosyloxy)-2-methylenebutanoate] 1-(4-hydroxy-2-methylenebutanoate)	522.194856	-3.7365999999999935	both	nihnp	pluskal_nih_11P_A6_id
ONMAWHWGRYJWEX-SYFCMIPNSA-N	ONMAWHWGRYJWEX	C=C1C2CCC3C4(C)CC(OC5OC(CO)C(O)C(O)C5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O	C=C1[C@@H]2CC[C@@H]3[C@@](CCC4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(C)C)C[C@]43C)(C2)[C@H]1O	NCGC00381278-01	NCGC00381278-01;NCGC00381278-01_C31H46O12_(2beta,5xi,8alpha,9beta,10alpha,13alpha,15alpha)-15-Hydroxy-2-{[2-O-(3-methylbutanoyl)-beta-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid	610.298927	1.467600000000001	missing	nihnp	pluskal_nih_11P_A6_id
IYIIGIDPFTYYCU-KGOMWEDNSA-N	IYIIGIDPFTYYCU	CC1(C)CCC23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2=O)C3C1	CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1	NCGC00381279-01	NCGC00381279-01;NCGC00381279-01_C46H74O17_(3beta,5xi,9xi)-23-Hydroxy-16-oxo-13,28-epoxyoleanan-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranoside	898.492601	0.283900000000006	both	nihnp	pluskal_nih_11P_A6_id
GKHCBYYBLTXYEV-UJPOAAIJSA-N	GKHCBYYBLTXYEV	OCC1OC(OCc2ccccc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	benzyl beta-d-glucopyranoside	benzyl beta-d-glucopyranoside;4304-12-5;(2R,3R,4S,5S,6R)-2-(Benzyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;Benzyl b-D-glucopyranoside;7ILL1IJM8R;Benzyl .beta.-D-glucopyranoside;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol;124492-59-7;benzyl |A-d-glucopyranoside;BENZYL ?-D-GLUCOPYRANOSIDE;benzyl glucoside;Benzyl hexopyranoside;benzyl alcohol glucoside;Benzyl beta-d-glucoside;Benzyl-beta-D-glucoside;UNII-7ILL1IJM8R;TimTec1_005150;Benzyl beta -D-Glucopyranoside;benzyl-o-beta-d-glucopyranoside;SCHEMBL5026363;CHEMBL2336738;1-O-benzyl-beta-D-glucopyranose;ACon1_002322;DTXSID30962864;CHEBI:141411;HMS1548K02;phenylmethyl beta-D-glucopyranoside;benzyl alcohol-7-O-beta-D-glucoside;AKOS016012289;(-)-BENZYL .BETA.-D-GLUCOSIDE;NCGC00169955-01;NCGC00169955-02;BENZYL-O-.BETA.-D-GLUCOPYRANOSIDE;WS-01270;benzyl alcohol-7-O-beta-D-glucopyranoside;CS-0210263;.BETA.-D-GLUCOPYRANOSIDE, PHENYLMETHYL;Benzyl glucopyranoside, >=95% (LC/MS-ELSD);D86091;BRD-K55170554-001-02-6;Q27268359;C2542227-8A44-4AA0-ACE1-5CB5555F52EE;NCGC00169955-02_C13H18O6_Benzyl beta-D-glucopyranoside;(2R,3R,4S,5S,6R)-2-(BENZYLOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL;(2R,3R,4S,5S,6R)-2-benzyloxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol	270.110338	-1.0516100000000006	negative	nihnp	pluskal_nih_11P_A7_id
SFQLDKSMEHBZRN-LWZURRPWSA-N	SFQLDKSMEHBZRN	C=CCc1cc(OC2OC(CO)C(O)C(O)C2O)c(OC2OC(CO)C(O)C(O)C2O)cc1	C=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	4-Allyl-o-phenylenebis(beta-D-glucopyranoside)	4-Allyl-o-phenylenebis(beta-D-glucopyranoside);MEGxp0_001429;CHEMBL3326613;SCHEMBL10028457;ACon1_001123;CHEBI:182372;NCGC00169655-01;NCGC00169655-02;BRD-K64954275-001-01-2;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;NCGC00169655-02_C21H30O12_4-Allyl-2-(beta-D-glucopyranosyloxy)phenyl beta-D-glucopyranoside	474.173726	-4.2070299999999925	both	nihnp	pluskal_nih_11P_A7_id
MUVPZRLZLOTAOL-BLFJEXFJSA-N	MUVPZRLZLOTAOL	CC(=O)OCC1OC(OC2(CO)OC(CO)C(OC(=O)C=Cc3ccccc3)C2O)C(O)C(O)C1O	CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NCGC00381281-01	NCGC00381281-01;NCGC00381281-01_C23H30O13_alpha-D-Glucopyranoside, 4-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-beta-D-fructofuranosyl, 6-acetate	514.168641	-2.6152099999999963	both	nihnp	pluskal_nih_11P_A7_id
KWXCZSMMAKGXBP-DSADJFPISA-N	KWXCZSMMAKGXBP	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)C=Cc3ccccc3)C(O)C12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H]12	CHEBI:182642	CHEBI:182642;NCGC00381289-01;methyl (1S,4aS,5S,6R,7R,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;NCGC00381289-01_C26H32O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-6-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-, methyl ester, (1S,4aS,5S,6R,7R,7aR)-	536.189376	-0.9704099999999978	both	nihnp	pluskal_nih_11P_A7_id
DQIYJLQYJNLYLJ-SLOABROESA-N	DQIYJLQYJNLYLJ	COC1C(O)C(C)OC(OC2C(CO)OC(OC3CC(O)C4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)C(O)C2O)C1O	COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](O)C3)C(O)C2O)C1O	NCGC00347623-02	NCGC00347623-02;NCGC00347623-02_C36H56O14_Card-20(22)-enolide, 3-[[(1R)-4-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranosyl]oxy]-1,14-dihydroxy-, (1beta,3beta,8xi,9xi)-	712.367006	-0.0947999999999957	both	nihnp	pluskal_nih_11P_A7_id
MYHLDHTXTZOTIK-KUFPYRFNSA-N	MYHLDHTXTZOTIK	C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	C=C(C)C1CCC2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	NCGC00347375-02	NCGC00347375-02;NCGC00347375-02_C48H76O19_beta-D-Glucopyranose, O-6-deoxy-alpha-L-mannopyranosyl-(1->3)-O-[beta-D-glucopyranosyl-(1->6)]-1-O-[3,27-dihydroxy-27,28-dioxolup-20(29)-en-28-yl]-	956.49808	0.0887000000000104	both	nihnp	pluskal_nih_11P_A7_id
DUPDAJGZMLLYNK-KJPOGGLGSA-N	DUPDAJGZMLLYNK	CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)C5O)CCC34C)C2(C)C)C(O)C(O)C1OC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O	CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O	NCGC00381283-01	NCGC00381283-01;NCGC00381283-01_C63H102O29_Hexopyranose, O-pentopyranosyl-(1->6)-O-hexopyranosyl-(1->4)-1-O-[(3beta,5xi,9xi,18xi)-28-oxo-3-[[O-pentopyranosyl-(1->4)-O-pentopyranosyl-(1->4)-6-deoxyhexopyranosyl]oxy]olean-12-en-28-yl]-	1322.650677	-3.4419999999999926	missing	nihnp	pluskal_nih_11P_A7_id
NXRVFTALJPMTGK-VVEOGCPPSA-N	NXRVFTALJPMTGK	C=CC(C)(O)CCC=C(C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O	C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O	NCGC00381284-01	NCGC00381284-01;NCGC00381284-01_C70H112O31_Olean-12-en-28-oic acid, 3-[[O-hexopyranosyl-(1->6)-O-hexopyranosyl-(1->3)-O-hexopyranosyl-(1->3)-O-hexopyranosyl-(1->3)-6-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]hexopyranosyl]oxy]-21-hydroxy-	1448.718757	-2.460199999999999	positive	nihnp	pluskal_nih_11P_A7_id
BAUXUWNOTMKKET-UHFFFAOYSA-N	BAUXUWNOTMKKET	Cc1c(-c2cc3c(cc2)OCO3)oc2c1cc(C(O)C(C)O)cc2	Cc1c(-c2cc3c(cc2)OCO3)oc2c1cc(C(O)C(C)O)cc2	1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol	1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol;CHEBI:190940;NCGC00347588-02;1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzouran-5-yl]propane-1,2-diol;2-(1,3-Benzodioxole-5-yl)-3-methyl-5-(1,2-dihydroxypropyl)benzofuran;NCGC00347588-02_C19H18O5_1-[2-(1,3-Benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]-1,2-propanediol	326.115424	1.7084399999999995	missing	nihnp	pluskal_nih_11P_A8_id
MRPDHXXPDCVBPQ-AATRIKPKSA-N	MRPDHXXPDCVBPQ	CC(C=CC1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside	(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside;2-[(E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol;MLS000863584;MEGxp0_000070;CHEMBL1365711;ACon1_000666;CHEBI:125143;CHEBI:172625;HMS2270P19;LMFA13010057;NCGC00169478-01;NCGC00169478-03;SMR000440724;BRD-A11731846-001-01-0;NCGC00169478-03_C19H34O8_Hexopyranoside, (2E)-3-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)-1-methyl-2-propen-1-yl	390.225368	-0.7042999999999997	negative	nihnp	pluskal_nih_11P_A8_id
QUOOWFYEPMIYFF-UHFFFAOYSA-N	QUOOWFYEPMIYFF	O=C(OCC1=CC(Cl)C(O)C(OC(=O)c2ccccc2)C1O)c1ccccc1	O=C(OCC1=CC(Cl)C(O)C(OC(=O)c2ccccc2)C1O)c1ccccc1	NCGC00381300-01	NCGC00381300-01;(5-benzoyloxy-3-chloro-4,6-dihydroxycyclohexen-1-yl)methyl benzoate;NCGC00381300-01_C21H19ClO6_[5-(Benzoyloxy)-3-chloro-4,6-dihydroxy-1-cyclohexen-1-yl]methyl benzoate	402.087016	2.2287799999999995	both	nihnp	pluskal_nih_11P_A8_id
ZSBANYQFXZZUDM-ZNIFQBPJSA-N	ZSBANYQFXZZUDM	CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC1=CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O	C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	NCGC00381297-01	NCGC00381297-01;NCGC00381297-01_C29H42O9_Carda-5,20(22)-dienolide, 3-(beta-D-glucopyranosyloxy)-14-hydroxy-, (3beta,9xi)-	534.282883	1.3485999999999991	negative	nihnp	pluskal_nih_11P_A8_id
MLKQAGPAYHTNQQ-UJKXLRNUSA-N	MLKQAGPAYHTNQQ	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O	MEGxp0_000325	MEGxp0_000325;ACon1_000421;NCGC00169096-01;NCGC00169096-02;BRD-A33294632-001-01-1;NCGC00169096-02_C36H58O10_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi,18xi)-2,3,19-trihydroxy-28-oxours-12-en-28-yl]-	650.402998	2.4336999999999995	both	nihnp	pluskal_nih_11P_A8_id
ZHNZMTIAIBWJJB-KLULDUBUSA-N	ZHNZMTIAIBWJJB	COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC35COC6(COC(=O)C6)C3CCC45O)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	CO[C@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]35COC6(COC(=O)C6)C3CCC45O)C2)O[C@@H](C)[C@@H]1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	MEGxp0_000919	MEGxp0_000919;ACon0_000815;NCGC00381292-01;NCGC00381292-01_C42H66O19_Cardanolide, 18,20-epoxy-3-[[O-hexopyranosyl-(1->4)-O-hexopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-mannopyranosyl]oxy]-14-hydroxy-, (3beta,8xi,9xi,14xi,17xi,20xi)-	874.41983	-2.02859999999999	both	nihnp	pluskal_nih_11P_A8_id
FZAVQTYIBVEBHF-IBWWKVRASA-N	FZAVQTYIBVEBHF	COC1CC(OC2CCC3(C)C(=CCC4(O)C3C(O)C(O)C3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1	COC1CC(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@@]34O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1	MEGxp0_000519	MEGxp0_000519;ACon0_001052;NCGC00381293-01;NCGC00381293-01_C55H92O24_Hexopyranoside, (3beta,9xi,11alpha,12beta,14beta,20S)-8,11,12,14,20-pentahydroxypregn-5-en-3-yl O-hexopyranosyl-(1->4)-O--6-deoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-	1136.597854	-0.5860999999999816	both	nihnp	pluskal_nih_11P_A8_id
QPNUGFQLBMFLFT-OBGWFSINSA-N	QPNUGFQLBMFLFT	CC(=O)OCC1OC(OC2COC(OC3COC(OC4C(OC5C(CO)OC(OC6CCC7(C)C(CCC8(C)C7CC=C7C9CC(C)(C)CCC9(C(=O)OC9OC(CO)C(O)C(O)C9OC9OCC(OC%10OCC(O)(CO)C%10O)C(O)C9O)C(O)CC78C)C6(C)C)C(O)C5O)OCC(O)C4O)C(O)C3O)C(O)C2O)C(OC(=O)C=Cc2ccccc2)C(O)C1OC(C)=O	CC(=O)OCC1OC(OC2COC(OC3COC(OC4C(OC5C(CO)OC(OC6CCC7(C)C(CCC8(C)C7CC=C7C9CC(C)(C)CCC9(C(=O)OC9OC(CO)C(O)C(O)C9OC9OCC(OC%10OCC(O)(CO)C%10O)C(O)C9O)C(O)CC78C)C6(C)C)C(O)C5O)OCC(O)C4O)C(O)C3O)C(O)C2O)C(OC(=O)/C=C/c2ccccc2)C(O)C1OC(C)=O	NCGC00381294-01	NCGC00381294-01;NCGC00381294-01_C86H128O42_Hexopyranose, 1-O-[3-[[O--4,6-di-O-acetyl-2-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]hexopyranosyl-(1->4)-O-pentopyranosyl-(1->4)-O-pentopyranosyl-(1->2)-O-pentopyranosyl-(1->4)hexopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-28-yl]-2-O-[4-O-[tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]pentopyranosyl]-	1832.788018	-5.219410000000021	missing	nihnp	pluskal_nih_11P_A8_id
QZBUWPVZSXDWSB-UHFFFAOYSA-N	QZBUWPVZSXDWSB	O=C1NC(Cc2ccccc2)C(=O)N2CCCC12	O=C1NC(Cc2ccccc2)C(=O)N2CCCC12	14705-60-3	"14705-60-3;Cyclo(Phe-Pro);Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-;Cyclo(phenylalanylprolyl);Cyclo(D-phenylalanyl-L-prolyl);Cyclo(L-prolyl-D-phenylalanyl);A 64863;3-benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Pyrrolo(2,1-f)pyrazine-1,4-dione, 2,3,6,7,8,8a-hexahydro-3-(phenylmethyl)-;3-benzyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione;NSC646119;Phenylalanyl-prolyl diketopiperazine;PYRROLO[1,2-A]PYRAZINE-1,4-DIONE,HEXAHYDRO-3-(PHENYLMETHYL)-;3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Phe-pro-diketopiperazine;MFCD00038604;L-Phe-D-Pro lactam;NSC 255998;(3S-trans)-3-Benzylhexahydropyrrolo(1,2-a)pyrazine-1,4-dione;SCHEMBL173749;cis-Cyclo(L-phenyl,L-prolyl);Cyclo-Phe-Pro-diketopiperazine;MEGxm0_000490;CHEMBL1990465;ACon0_001420;DTXSID30933019;A-64863Cyclo(phenylalanylprolyl);BCP32901;HY-P1934;EINECS 223-047-0;NSC255998;3-(Phenylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo(2,1-f)pyrazine-1,4-dione;AKOS015999981;NSC-255998;NSC-646119;NCGC00380633-02;AS-71116;NCI60_015870;SY045657;DB-049055;CS-0064705;FT-0634981;D92888;""Cyclo(-Phe-Pro);Cyclo-L-phenylalanyl-L-proline"";A929346;3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione #;Pyrrolo[1,4-dione, hexahydro-3-(phenylmethyl)-, (3R-cis)-;3-Benzyl-1-hydroxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one;Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-, (3R-cis)-;NCGC00380633-02_C14H16N2O2_Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-"	244.121178	0.6637899999999997	positive	nihnp	pluskal_nih_11P_A9_id
ZKSZEJFBGODIJW-MXNNCRBYSA-N	ZKSZEJFBGODIJW	N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1	N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	Prulaurasin	Prulaurasin;Mandelonitrile glucoside;138-53-4;D,L-Mandelonitrile-beta-D-glucoside;mandelonitrile beta-D-glucopyranoside;alpha-(beta-D-Glucopyranosyloxy)benzeneacetonitrile;4J1L0618WK;(beta-D-glucopyranosyloxy)(phenyl)acetonitrile;Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)- (9CI);UNII-4J1L0618WK;(DL)-Prunasin;alpha-Cyanobenzyl beta-D-glucopyranoside;SCHEMBL440675;mandelonitrile beta-D-glucoside;Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-;MEGxp0_000351;ACon1_000529;CHEBI:25150;DTXSID801020158;MANDELONITRILE GLUCOSIDE [MI];MANDELONITRILE GLUCOSIDE DL-FORM;2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile;MANDELONITRILE GLUCOSIDE [WHO-DD];NCGC00168992-01;NCGC00168992-02;MANDELONITRILE GLUCOSIDE DL-FORM [MI];MANDELONITRILE .BETA.-D-GLUCOPYRANOSIDE;.ALPHA.-CYANOBENZYL .BETA.-D-GLUCOPYRANOSIDE;alpha-(beta-D-Glucopyranosyloxy)-Benzeneacetonitrile;BRD-A06421966-001-01-9;Q27893921;BENZENEACETONITRILE, .ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-;2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile;NCGC00168992-02_C14H17NO6_(beta-D-Glucopyranosyloxy)(phenyl)acetonitrile	295.105587	-0.9869300000000004	negative	nihnp	pluskal_nih_11P_A9_id
WICDLKOHDNRYPM-WVJYZQHISA-N	WICDLKOHDNRYPM	CC(=O)OCC12CC(OC(C)=O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2	CC(=O)OC[C@]12C[C@H](OC(C)=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2	NCGC00381306-01	NCGC00381306-01;NCGC00381306-01_C19H26O8_(3alpha,4beta,8alpha)-3,4-Dihydroxy-12,13-epoxytrichothec-9-ene-8,15-diyl diacetate	382.162768	0.0957000000000004	negative	nihnp	pluskal_nih_11P_A9_id
JUGKCFLQZJYLHO-AQQJVQHUSA-N	JUGKCFLQZJYLHO	CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12	NCGC00381305-01	NCGC00381305-01;NCGC00381305-01_C24H32O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,6-dihydroxy-7-methyl-, 2-(4-hydroxyphenyl)ethyl ester	512.189376	-2.378619999999998	both	nihnp	pluskal_nih_11P_A9_id
DHCJHCCWOGTAHR-UHFFFAOYSA-N	DHCJHCCWOGTAHR	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12	NCGC00381304-01	NCGC00381304-01;NCGC00381304-01_C26H32O13_Cyclopenta[c]pyran-4-carboxylic acid, 6-(acetyloxy)-5-(benzoyloxy)-1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester	552.184291	-0.7992099999999973	both	nihnp	pluskal_nih_11P_A9_id
TZLCZBLLJUXBSB-UHFFFAOYSA-N	TZLCZBLLJUXBSB	CC1=C(CO)CC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)OC1=O	CC1=C(CO)CC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)OC1=O	MEGxp0_001445	MEGxp0_001445;ACon1_002029;CHEBI:182229;NCGC00179900-01;NCGC00179900-02;BRD-A31431815-001-01-0;2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one;NCGC00179900-02_C40H62O15_Ergosta-5,24-dien-26-one, 22,26-epoxy-3-[(6-O-hexopyranosylhexopyranosyl)oxy]-1,28-dihydroxy-	782.408871	-0.1940999999999964	both	nihnp	pluskal_nih_11P_A9_id
NOKUIKNJHIHLGT-LMQYYACCSA-N	NOKUIKNJHIHLGT	CC1OC(OC2C(OC3C(OC4CCC5(CO)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(CO)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	CHEBI:181830	CHEBI:181830;NCGC00381308-01;(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-9-hydroxy-14b-(hydroxymethyl)-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;NCGC00381308-01_C47H76O17_(3beta,5xi,9xi,18xi,22beta)-22,25-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid	912.508251	1.343700000000004	missing	nihnp	pluskal_nih_11P_A9_id
BOUVSSBZTIYDJB-DNONUTMCSA-N	BOUVSSBZTIYDJB	CC(=O)OC1CC2(C)C3(C)CCC4C(C)(C)C(OC5OC(C(=O)O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6OC6OCC(O)(CO)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC23OCC12CCC(C)(C)CC23	CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](OC7OC(CO)C(O)C(O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]42C)OC[C@@]12CCC(C)(C)CC23	NCGC00381303-01	NCGC00381303-01;NCGC00381303-01_C61H98O28_(3beta,5xi,9xi,16alpha,18xi)-16-Acetoxy-13,28-epoxyoleanan-3-yl 6-deoxy-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-D-glycero-hexopyranosyl-(1->3)-[hexopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid	1278.624462	-2.195099999999986	negative	nihnp	pluskal_nih_11P_A9_id
APLKWZASYUZSBL-PBHICJAKSA-N	APLKWZASYUZSBL	CN1C(=O)c2ccccc2NC(=O)C12OC2c1ccccc1	CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1	Cyclopenin	Cyclopenin;Cyclopenine;BTA4FR48AA;NSC 114538;NSC 604989;20007-87-8;(-)-Cyclopenin;NSC-114538;NSC-604989;NSC114538;UNII-BTA4FR48AA;MLS000876987;MEGxm0_000048;CHEMBL1700550;ACon0_000794;ACon1_000957;DTXSID00893999;CHEBI:193522;HMS2268G23;19553-26-5;Spiro(3H-1,4-benzodiazepine-3,2'-oxirane)-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, cis-(-)-;NCGC00169192-01;NCGC00169192-02;SMR000440649;BRD-K57898216-001-01-2;(3S,3'R)-4-Methyl-3'-phenylspiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione;4-Methyl-3'-phenylspiro(3H-1,4-benzodiazepine-3,2'-oxirane)-2,5(1H,4H)-dione;NCGC00169192-02_C17H14N2O3_(3S,3'R)-4-Methyl-3'-phenylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione	294.100442	1.68847	missing	nihnp	pluskal_nih_11P_A10_id
VCKUOSKDXLTBDG-UHFFFAOYSA-N	VCKUOSKDXLTBDG	COc1ccc(C2(O)c3ccccc3NC(=O)C2OC)cc1	COc1ccc(C2(O)c3ccccc3NC(=O)C2OC)cc1	MEGxm0_000340	MEGxm0_000340;CHEMBL4905595;SCHEMBL13131858;ACon0_000959;NCGC00381309-01;3-Methoxy-4-hydroxy-4-(4-methoxyphenyl)-3,4-dihydro-2(1H)-quinolinone;NCGC00381309-01_C17H17NO4_2(1H)-Quinolinone, 3,4-dihydro-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-	299.115758	0.9457599999999996	missing	nihnp	pluskal_nih_11P_A10_id
BDDNYDPRCCDQQJ-PBHICJAKSA-N	BDDNYDPRCCDQQJ	CN1C(=O)c2ccccc2NC(=O)C12OC2c1cc(O)ccc1	CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cc(O)ccc1	(-)-Cyclopenol	(-)-Cyclopenol;Cyclopenol;20007-85-6;MLS000877017;4Q2498L80A;SMR000440652;(2'S,3'R)-3'-(3-hydroxyphenyl)-4-methyl-spiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione;(a?-Cyclopenol;NSC-604990;CYCLOPENOL, (-)-;MEGxm0_000047;CHEMBL1602950;UNII-4Q2498L80A;ACon0_000793;ACon1_000429;BDBM52763;cid_16681741;HMS2268I04;Cyclopenol, >=95% (LC/MS-ELSD);NSC 604990;NCGC00169088-01;NCGC00169088-03;HY-121133;CS-0079523;BRD-K36544484-001-01-3;Q27260352;(2'S,3'R)-3'-(3-HYDROXYPHENYL)-4-METHYLSPIRO(3H-1,4-BENZODIAZEPINE-3,2'-OXIRANE)-2,5(1H,4H)-DIONE;(3S,3''R)-3''-(3-hydroxyphenyl)-4-methyl-spiro[1H-1,4-benzodiazepine-3,2''-oxirane]-2,5-dione;(3S,3''R)-3''-(3-hydroxyphenyl)-4-methyl-spiro[1H-1,4-benzodiazepine-3,2''-oxirane]-2,5-quinone;(3S,3''R)-3''-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2''-oxirane]-2,5-dione;(3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione;SPIRO(3H-1,4-BENZODIAZEPINE-3,2'-OXIRANE)-2,5(1H,4H)-DIONE, 3'-(3-HYDROXYPHENYL)-4-METHYL-, (2'S,3'R)-;NCGC00169088-03_C17H14N2O4_Spiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione, 3'-(3-hydroxyphenyl)-4-methyl-, (3S,3'R)-	310.095357	0.93166	negative	nihnp	pluskal_nih_11P_A10_id
KTYZKXFERQUCPX-SPUCVAIDSA-N	KTYZKXFERQUCPX	C=C1C(=O)OC2C=C(C)CC3C=C(CCC=C(C)CCC12)C(=O)O3	C=C1C(=O)OC2/C=C(\C)CC3C=C(CC/C=C(\C)CCC12)C(=O)O3	Cembratetraene-16,2:19,6-diolide	Cembratetraene-16,2:19,6-diolide;MEGxp0_000260;SCHEMBL22130947;SCHEMBL22804858;ACon0_000022;ACon1_000006;CHEBI:182330;NCGC00381319-01;BRD-A59679501-001-01-0;(3E,12E)-3,12-DIMETHYL-8-METHYLIDENE-6,18-DIOXATRICYCLO[14.2.1.0?,?]NONADECA-3,12,16(19)-TRIENE-7,17-DIONE;(3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione;NCGC00381319-01_C20H24O4_(3E,12E)-3,12-Dimethyl-8-methylene-6,18-dioxatricyclo[14.2.1.0~5,9~]nonadeca-3,12,16(19)-triene-7,17-dione	328.167459	3.792700000000002	positive	nihnp	pluskal_nih_11P_A10_id
KHSCYOFDKADJDJ-NQLMQOPMSA-N	KHSCYOFDKADJDJ	C=C(CO)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12	C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	Cynaropicrin	Cynaropicrin;35730-78-0;Cynaropikrin;CHEBI:4038;CHEMBL374146;2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester;[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate;M9233789I9;MEGxp0_001095;SCHEMBL1711811;ACon1_000045;DTXSID20957143;UNII-M9233789I9;HY-N2350;BDBM50194430;AKOS032971358;CS-8041;NCGC00168845-01;NCGC00168845-02;XC160151;Cynaropicrin - Cynara cardunculus (artichoke);C09385;A901510;BRD-K51428447-001-01-5;Q15410905;2-PROPENOIC ACID, 2-(HYDROXYMETHYL)-, DODECAHYDRO-8-HYDROXY-3,6,9-TRIS(METHYLENE)-2-OXOAZULENO(4,5-B)FURAN-4-YL ESTER, (3AR-(3A.ALPHA.,4.ALPHA.,6A.ALPHA.,8.BETA.,9A.ALPHA.,9B.BETA.))-;2-Propenoic acid, 2-(hydroxymethyl)-, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-;8-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate;NCGC00168845-02_C19H22O6_(3aR,4S,6aR,8S,9aR,9bR)-8-Hydroxy-3,6,9-tris(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)acrylate	346.141638	1.0576	missing	nihnp	pluskal_nih_11P_A10_id
QFWCWMZSCXWBAK-ZHACJKMWSA-N	QFWCWMZSCXWBAK	CC(C)C1C(OC(=O)C=Cc2ccccc2)CC2(C)OC2CCC2(C)OC2C1O	CC(C)C1C(OC(=O)/C=C/c2ccccc2)CC2(C)OC2CCC2(C)OC2C1O	MEGxp0_000194	MEGxp0_000194;CHEBI:181269;NCGC00381316-01;(10-hydroxy-1,6-dimethyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) (E)-3-phenylprop-2-enoate;NCGC00381316-01_C24H32O5_2-Propenoic acid, 3-phenyl-, 10-hydroxy-1,6-dimethyl-9-(1-methylethyl)-5,12-dioxatricyclo[9.1.0.0~4,6~]dodec-8-yl ester, (2E)-	400.224974	3.688890000000003	missing	nihnp	pluskal_nih_11P_A10_id
AEKOKNWQDFKVGO-XVYDYJIPSA-N	AEKOKNWQDFKVGO	CC(O)C(=O)C=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	NCGC00381315-01	NCGC00381315-01;NCGC00381315-01_C23H30O7_9b-Hydroxy-6,6,9a-trimethyl-1-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-5-yl (2E,4E)-7-hydroxy-6-oxo-2,4-octadienoate	418.199153	2.020999999999999	negative	nihnp	pluskal_nih_11P_A10_id
KEBWMOINOKSPFY-SHPRMFOESA-N	KEBWMOINOKSPFY	CC1OC(OC2C(CO)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	ACon1_001384	ACon1_001384;NCGC00180563-01;NCGC00180563-02;NCGC00180563-02_C48H76O18_beta-D-Glucopyranose, 4-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(3beta,5xi,9xi)-3-(beta-D-glucopyranuronosyloxy)-28-oxoolean-12-en-28-yl]-	940.503166	1.2604000000000055	both	nihnp	pluskal_nih_11P_A10_id
BGCNHXQQGSIHRP-UHFFFAOYSA-N	BGCNHXQQGSIHRP	COc1c2COC(=O)c2cc(OCC=C(C)C)c1C	COc1c2COC(=O)c2cc(OCC=C(C)C)c1C	3-Deoxyzinnolide	3-Deoxyzinnolide;17811-32-4;1(3H)-Isobenzofuranone, 4-methoxy-5-methyl-6-((3-methyl-2-butenyl)oxy)-;4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one;1(3H)-Isobenzofuranone, 4-methoxy-5-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-;starbld0000795;DTXSID70170426;6-((3',3'-Dimethylallyl)oxy)-4-methoxy-5-methylphthalide;AKOS032948916;NCGC00381329-01;6-(3',3'-dimethylallyloxy)-4-methoxy-5-methylphthalide;Phthalide, 4-methoxy-5-methyl-6-((3-methyl-2-butenyl)oxy)-;NCGC00381329-01_C15H18O4_4-Methoxy-5-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-2-benzofuran-1(3H)-one	262.120509	1.93007	missing	nihnp	pluskal_nih_11P_A11_id
JKCIUIFXYRQALX-UHFFFAOYSA-N	JKCIUIFXYRQALX	CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1	CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1	NCGC00381328-01	NCGC00381328-01;NCGC00381328-01_C15H20O6_4-Hydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylic acid	296.125988	0.3299999999999999	negative	nihnp	pluskal_nih_11P_A11_id
QKCAUXREKNGLHY-UHFFFAOYSA-N	QKCAUXREKNGLHY	CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(O2)oc(C(=O)O)cc1=O	CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(O2)oc(C(=O)O)cc1=O	CHEBI:182543	CHEBI:182543;NCGC00381327-01;5-hydroxy-2,6,6,10-tetramethyl-16-oxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-diene-14-carboxylic acid;NCGC00381327-01_C21H28O6_2H,11H-Naphtho[2,1-b]pyrano[3,2-e]pyran-9-carboxylic acid, 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-3-hydroxy-4,4,6a,12b-tetramethyl-11-oxo-	376.188589	3.5730600000000017	both	nihnp	pluskal_nih_11P_A11_id
HNVJWWBKFFDQAA-SNAWJCMRSA-N	HNVJWWBKFFDQAA	CC=CC1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1	C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1	NCGC00381326-01	NCGC00381326-01;NCGC00381326-01_C21H22O7_Benzoic acid, 2,4-dihydroxy-6-methyl-, 6,7,8,8a-tetrahydro-7-hydroxy-7-methyl-6-oxo-3-[(1E)-1-propen-1-yl]-1H-2-benzopyran-8-yl ester	386.136553	1.26388	negative	nihnp	pluskal_nih_11P_A11_id
LOUBNBRAJPSMEC-MPESAESLSA-N	LOUBNBRAJPSMEC	COc1c(C(=O)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O)c(C)cc(O)c1	COc1c(C(=O)O[C@H]2[C@@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)cc(O)c1	NCGC00381330-01	NCGC00381330-01;NCGC00381330-01_C18H20N2O9_2,4(1H,3H)-Pyrimidinedione, 1-[3-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)-alpha-D-ribofuranosyl]-	408.11688	-0.1990400000000007	negative	nihnp	pluskal_nih_11P_A11_id
PUOQHFWXBKTHST-ZQQVZHLFSA-N	PUOQHFWXBKTHST	CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12	ACon1_002471	ACon1_002471;NCGC00169815-01;NCGC00169815-02;BRD-A37501891-001-01-1;NCGC00169815-02_C36H56O9_Urs-12-ene-27,28-dioic acid, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-, (3beta,5xi,9xi)-	632.392433	5.006000000000005	negative	nihnp	pluskal_nih_11P_A11_id
FVQYDVAAZIXQID-HNZYNQOQSA-N	FVQYDVAAZIXQID	CC=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1	C/C=C1\[C@H](OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1	CHEBI:143756	CHEBI:143756;NCGC00381323-01;NCGC00381323-01_C31H42O17_Methyl (2S,3Z,4S)-3-ethylidene-2-[(6-O-hexopyranosylhexopyranosyl)oxy]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate	686.2422	-3.032719999999988	both	nihnp	pluskal_nih_11P_A11_id
RMFJGKOCEQACGA-UHFFFAOYSA-N	RMFJGKOCEQACGA	CC1=C(C)C(=O)OC(C(C)C2C(O)CC3C4C5OC5C5(O)CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1	CC1=C(C)C(=O)OC(C(C)C2C(O)CC3C4C5OC5C5(O)CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1	NCGC00381320-01	NCGC00381320-01;NCGC00381320-01_C40H62O16_Ergost-24-en-26-one, 3-[[4-O-(6-deoxyhexopyranosyl)hexopyranosyl]oxy]-6,7:22,26-diepoxy-1,5,16-trihydroxy-	798.403786	-0.9860999999999936	both	nihnp	pluskal_nih_11P_A11_id
BUOADWXGPJXKRM-UHFFFAOYSA-N	BUOADWXGPJXKRM	CCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C	CCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C	[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate	[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate;CHEBI:167856;NCGC00381331-01;5-Hydroxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate;NCGC00381331-01_C16H26O5_Pentanoic acid, 3-methyl-, 5-hydroxy-3-(hydroxymethyl)-6-(1-methylethyl)-2-oxo-3-cyclohexen-1-yl ester	298.178024	1.4689	both	nihnp	pluskal_nih_11P_A12_id
JATLKGIQGCADFB-ABROWSKNSA-N	JATLKGIQGCADFB	C=C1CCC2C(C)(C)CCCC2(C)C1CC=C(CO)C(=O)C(=O)O	C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O	NCGC00347876-02	NCGC00347876-02;(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid;NCGC00347876-02_C20H30O4_3-Pentenoic acid, 5-[(1S,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-(hydroxymethyl)-2-oxo-, (3E)-	334.214409	3.747700000000002	negative	nihnp	pluskal_nih_11P_A12_id
VGRPJNIVIGBNNK-UHFFFAOYSA-N	VGRPJNIVIGBNNK	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(N)=O)C(=O)O)Cc3c1O2	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(N)=O)C(=O)O)Cc3c1O2	NCGC00381332-01	NCGC00381332-01;5-amino-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-5-oxopentanoic acid;NCGC00381332-01_C28H38N2O7_Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalene]-7(3H)-acetic acid, alpha-(3-amino-3-oxopropyl)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-	514.267902	1.8847500000000008	both	nihnp	pluskal_nih_11P_A12_id
GBGKVNUYCBHABP-CPDKWHJTSA-N	GBGKVNUYCBHABP	C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O	C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O	NCGC00381336-01	NCGC00381336-01;NCGC00381336-01_C33H50O21_2,6-Anhydro-5-O-[4-({6-O-[4-(beta-D-glucopyranosyloxy)-2-methylenebutanoyl]-beta-D-glucopyranosyl}oxy)-2-methylenebutanoyl]-1-O-(4-hydroxy-2-methylenebutanoyl)hexitol	782.284459	-5.422899999999985	both	nihnp	pluskal_nih_11P_A12_id
VAHODRXOSXNBRG-PMMMXXHCSA-N	VAHODRXOSXNBRG	CC=C(C)C(=O)OCC1OC(OC2C(OC3OC(COC(=O)C(C)=CC)C(O)C(O)C3OC3OC(CO)C(O)C(OC(=O)C(C)=CC)C3O)OC(COC(=O)C(C)=CC)C(O)C2O)C(O)C(O)C1O	C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NCGC00381333-01	NCGC00381333-01;NCGC00381333-01_C44H66O25_6-O-[(2E)-2-Methyl-2-butenoyl]-beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-alpha-D-glucopyranosyl 3-O-[(2E)-2-methyl-2-butenoyl]-beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-alpha-D-glucopyranoside	994.389318	-3.6803999999999832	both	nihnp	pluskal_nih_11P_A12_id
SUEAHVAYPMIWAF-ZONGZZJBSA-N	SUEAHVAYPMIWAF	CC=C(C)C(=O)OCC1OC(OC2C(OC3OC(COC(=O)C(C)=CC)C(O)C(O)C3OC3OC(COC(=O)C(C)=CC)C(O)C(OC(=O)C(C)=CC)C3O)OC(COC(=O)C(C)=CC)C(O)C2O)C(O)C(O)C1O	C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NCGC00381334-01	NCGC00381334-01;NCGC00381334-01_C49H72O26_alpha-D-Glucopyranoside, O-6-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-alpha-D-glucopyranosyl O-3,6-bis-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-	1076.431182	-2.163299999999984	both	nihnp	pluskal_nih_11P_A12_id
WBVHESCDDDNHNK-RGYLSWJQSA-N	WBVHESCDDDNHNK	CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CCC34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	NCGC00381337-01	NCGC00381337-01;NCGC00381337-01_C64H104O30_Pentopyranosyl-(1->4)pentopyranosyl-(1->4)-1-O-[(3beta,5xi,9xi,18xi)-3-{[hexopyranosyl-(1->3)hexopyranosyl-(1->4)-6-deoxyhexopyranosyl]oxy}-28-oxoolean-12-en-28-yl]hexopyranose	1352.661242	-4.081099999999996	positive	nihnp	pluskal_nih_11P_A12_id
OKNVMWXBWKWFGA-ROPCREHHSA-N	OKNVMWXBWKWFGA	C=CC(C)(O)CCC=C(C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(OC(C)=O)C(O)C7OC7OC(COC(C)=O)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C1OC1OCC(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O	C=CC(C)(O)CC/C=C(\C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(OC(C)=O)C(O)C7OC7OC(COC(C)=O)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C1OC1OCC(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O	NCGC00381335-01	NCGC00381335-01;NCGC00381335-01_C82H128O40_Hexopyranose, O-pentopyranosyl-(1->3)-O-pentopyranosyl-(1->4)-O-pentopyranosyl-(1->2)-1-O-[3-[[O--6-O-acetylhexopyranosyl-(1->2)-O--4-O-acetylpentopyranosyl-(1->6)hexopyranosyl]oxy]-15,16-dihydroxy-28-oxoolean-12-en-28-yl]-3-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-	1752.798189	-4.708700000000014	missing	nihnp	pluskal_nih_11P_A12_id
CRVXJSNSTGEXDX-HHMSBIESSA-N	CRVXJSNSTGEXDX	OCC=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	p-Coumaryl alcohol 4-O-glucoside	p-Coumaryl alcohol 4-O-glucoside;p-Coumaryl alcohol 4-glucoside;120442-73-1;7S84482DTV;(E)-p-Coumaryl alcohol 4-glucoside;UNII-7S84482DTV;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol;p-Coumaryl alcohol beta-glucoside;4-Hydroxycinnamyl alcohol 4-D-glucoside;4-hydroxycinnamyl alcohol 4-beta-D-glucoside;4-(3-hydroxyprop-1-en-1-yl)phenyl beta-D-glucopyranoside;beta-D-Glucopyranoside, 4-((1E)-3-hydroxy-1-propen-1-yl)phenyl;beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)phenyl, (E)-;C05855;CHEBI:27588;NCGC00384667-01;P-COUMARYL ALCOHOL .BETA.-GLUCOSIDE;Q27896010;4-[(E)-3-Hydroxy-1-propenyl]phenyl beta-D-glucopyranoside;p-Coumaryl alcohol 4-O-glucoside, >=95% (LC/MS-ELSD);.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-HYDROXY-1-PROPEN-1-YL)PHENYL;.BETA.-D-GLUCOPYRANOSIDE, 4-(3-HYDROXY-1-PROPENYL)PHENYL, (E)-;NCGC00384667-01_C15H20O7_beta-D-Glucopyranoside, 4-[(1E)-3-hydroxy-1-propen-1-yl]phenyl	312.120903	-1.6463199999999991	negative	nihnp	pluskal_nih_12P_A2_id
IYGYMKDQCDOMRE-UHFFFAOYSA-N	IYGYMKDQCDOMRE	CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3	CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3	(+-)-Bicuculline	(+-)-Bicuculline;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;Oprea1_485116;SCHEMBL5481014;CHEMBL1444722;ACon1_001600;DTXSID30859402;(+)-Bicuculline,1(S),9(R);HMS3369C12;Furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [R-(R*,S*)]-;STL581878;AKOS003404630;NCGC00015169-02;NCGC00015169-03;NCGC00017385-02;NCGC00017385-03;NCGC00142541-01;NCGC00142541-02;6-(6-Methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-E][1,3]benzodioxol-8(6H)-one;6-(6-Methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2H-furo[3,4-e][1,3]benzodioxol-8(6H)-one;6-(6-Methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-E][1,3]benzodioxol-8(6H)-one #;NCGC00015169-03_C20H17NO6_6-(6-Methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e][1,3]benzodioxol-8(6H)-one	367.105587	0.5162199999999999	positive	nihnp	pluskal_nih_12P_A2_id
ADIALAZTBGIRSN-UHFFFAOYSA-N	ADIALAZTBGIRSN	CC1=CCC2C(C)(CO)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O	CC1=CCC2C(C)(CO)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O	ACon1_000901	ACon1_000901;CHEBI:182483;NCGC00169248-01;NCGC00169248-02;4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol;NCGC00169248-02_C22H34O5_7-Oxabicyclo[4.1.0]hept-3-ene-2,5-diol, 4-(hydroxymethyl)-1-[[1,4,4a,5,6,7,8,8a-octahydro-5-(hydroxymethyl)-2,5,8a-trimethyl-1-naphthalenyl]methyl]-	378.240624	1.9394000000000005	missing	nihnp	pluskal_nih_12P_A2_id
SQOJOAFXDQDRGF-NNGCZKEZSA-N	SQOJOAFXDQDRGF	CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O	C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	Ginkgolide B	Ginkgolide B;Ginkgolid B;15291-77-7;BN-52021;CHEBI:5356;MEGxp0_001782;NCGC00384675-01;(1R,3R,6R,8S,10R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1,11).0(3,7).0(7,11).0(13,17)]nonadecane-5,15,18-trione;NCGC00384675-01_C20H24O10_6H-9,4a-(Epoxymethano)-3aH,9H-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-2,6,13(1H)-trione, 11-(1,1-dimethylethyl)hexahydro-1,4b,8-trihydroxy-5-methyl-, (3aR,4aR,4bR,5S,7aS,9R,11S)-	424.136947	-1.3694999999999982	negative	nihnp	pluskal_nih_12P_A2_id
KWAMDQVQFVBEAU-ABTVBUHUSA-N	KWAMDQVQFVBEAU	CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CC(=O)C3c3cocc3)C12C	CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)[C@@H]3c3cocc3)[C@@]21C	NCGC00384673-01	NCGC00384673-01;NCGC00384673-01_C28H34O5_17-(3-Furyl)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate	450.240624	5.363190000000006	missing	nihnp	pluskal_nih_12P_A2_id
GDCHGVOUTCXBSI-JALRXJJFSA-N	GDCHGVOUTCXBSI	O=C(OCC1(O)COC(OC2C(Oc3ccc(O)cc3)OC(CO)C(O)C2O)C1O)c1ccc(O)cc1	O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1	[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate	[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate;220778-23-4;NCGC00347878-02_C24H28O13_beta-D-Glucopyranoside, 4-hydroxyphenyl 2-O-[(2S,3R,4S)-tetrahydro-3,4-dihydroxy-4-[[(4-hydroxybenzoyl)oxy]methyl]-2-furanyl]-;CHEBI:184006;DTXSID701347086;NCGC00347878-02	524.152991	-2.835839999999997	both	nihnp	pluskal_nih_12P_A2_id
ZHXRWFOBROFZAC-LVYGOKBNSA-N	ZHXRWFOBROFZAC	O=C(O)CC(=O)OCC1OC(Oc2cc3c(cc2)C2Oc4cc5c(cc4C2CO3)OCO5)C(O)C(O)C1O	O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O	(-)-Maackiain-3-O-glucosyl-6''-O-malonate	(-)-Maackiain-3-O-glucosyl-6''-O-malonate;135574-57-1;beta-D-Glucopyranoside, (6aR,12aR)-6a,12a-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl, 6-(hydrogen propanedioate);Trifolirhizin6'-O-malonate;ACon1_002351;CHEBI:80396;DTXSID301102894;NCGC00169928-01;NCGC00169928-02;Q27149426;3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-2-yl]methoxy]propanoic acid;NCGC00169928-02_C25H24O13_(6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	532.121691	-2.192169999999996	positive	nihnp	pluskal_nih_12P_A2_id
CLQVYHFCGNGQEU-VYRUCNLXSA-N	CLQVYHFCGNGQEU	CC(C)CC(=O)OC1OC(CO)C(OC2OC(C)C(NC3C=C(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O	CC(C)CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](C)[C@@H](N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	NCGC00384677-01	NCGC00384677-01;NCGC00384677-01_C42H71NO29_	1053.411175	-11.31910000000003	positive	nihnp	pluskal_nih_12P_A2_id
KAMJEJATROMPAT-WUSAYZOBSA-N	KAMJEJATROMPAT	C=C1CCC=C(CO)C(=O)CC2C1CC2(C)COC(C)=O	C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O	CHEBI:181375	CHEBI:181375;NCGC00384680-01;[(1S,5Z,9R,10R)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate;NCGC00384680-01_C17H24O4_Bicyclo[7.2.0]undec-4-en-3-one, 11-[(acetyloxy)methyl]-4-(hydroxymethyl)-11-methyl-8-methylene-, (1R,4Z,9S)-	292.167459	2.4198000000000004	missing	nihnp	pluskal_nih_12P_A3_id
LIVNOUBJFOXZOR-YMILTQATSA-N	LIVNOUBJFOXZOR	COc1cc(OC2OC(CO)C(O)C(O)C2O)c(CCC(=O)O)cc1	COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1	477873-63-5	477873-63-5;3-(2-Glucosyloxy-4-methoxyphenyl)propanoic acid;3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid;MEGxp0_000145;ACon1_000114;DTXSID20904192;CHEBI:189457;C16H22O9;NCGC00180868-01;NCGC00180868-02;3-(2-Glucosyloxy-4- Methoxyphenyl)propanoic acid;BRD-K26882894-001-01-3;2-(beta-D-Glucopyranosyloxy)-4-methoxybenzenepropanoic acid;3-[2-(beta-D-Glucopyranosyloxy)-4-methoxyphenyl]propanoic acid;NCGC00180868-02_C16H22O9_3-[2-(beta-D-Glucopyranosyloxy)-4-methoxyphenyl]propanoic acid	358.126382	-2.088429999999998	both	nihnp	pluskal_nih_12P_A3_id
WEJWYRUDUWBNIB-AYSRZSOGSA-N	WEJWYRUDUWBNIB	CC=C(C)C(=O)OC1CC2C(=C1C)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCC)CC2(C)OC(C)=O	C/C=C(\C)C(=O)O[C@H]1CC2C(=C1C)[C@H]1OC(=O)[C@](C)(O)[C@]1(O)[C@H](OC(=O)CCC)C[C@@]2(C)OC(C)=O	MEGxp0_000577	MEGxp0_000577;ACon0_000660;ACon1_000485;NCGC00169033-01;NCGC00169033-03;BRD-A75507146-001-01-4;[(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate;NCGC00169033-03_C26H36O10_2-Butenoic acid, 2-methyl-, (3R,3aS,4R,6R,8S,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-8-yl ester, (2E)-	508.230847	2.045699999999999	missing	nihnp	pluskal_nih_12P_A3_id
RFWGABANNQMHMZ-ZCHJGGQASA-N	RFWGABANNQMHMZ	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1cc(O)c(O)cc1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1cc(O)c(O)cc1	Oleuropein	Oleuropein;32619-42-4;Oleoeuropein;oleoeuropeine;2-(3,4-Dihydroxyphenyl)ethyl (2S-(2alpha,3E,4beta))-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate;2O4553545L;methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate;2H-Pyran-4-acetic acid, 3-ethylidene-2-(.beta.-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S,3E,4S)-;methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate;EINECS 251-129-6;Oleuroperin;UNII-2O4553545L;OLEUROPEIN [MI];OLEUROPEIN [INCI];OLEUROPEIN [VANDF];Oleuropein, >=98.0%;OLEUROPEIN [USP-RS];OLEUROPEIN [WHO-DD];Oleuropein, analytical standard;CHEBI:7747;MEGxp0_000369;SCHEMBL4306969;CHEMBL1911053;Oleuropein, >=80% (HPLC);ACon1_000443;GTPL11027;DTXSID60905103;HY-N0292;MFCD16879008;AKOS015900702;CCG-269961;NCGC00169074-01;NCGC00169074-02;AS-56230;CS-0008800;O0420;S7867;A12095;Q402625;Oleuropein, primary pharmaceutical reference standard;BRD-K08037284-001-01-4;Oleuropein, European Pharmacopoeia (EP) Reference Standard;Oleuropein, United States Pharmacopeia (USP) Reference Standard;(4S)-5,6-Dihydro-5-ethylidene-3-(methoxycarbonyl)-6alpha-(beta-D-glucopyranosyloxy)-4H-pyran-4beta-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester;[2S-(2alpha,3E,4beta)]-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester;2H-PYRAN-4-ACETIC ACID, 3-ETHYLIDENE-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-, 2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER, (2S-(2.ALPHA.,3E,4.BETA.))-;2H-PYRAN-4-ACETIC ACID, 5-CARBOXY-3-ETHYLIDENE-2-(.BETA.-D-GLUCOSYLOXY)-3,4-DIHYDRO-, 3,4-DIHYDROXYPHENETHYL 5-METHYL ESTER;methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate;Methyl (2S,4S,E)-4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate;methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylate;methyl(4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate;NCGC00169074-02_C25H32O13_Methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate	540.184291	-1.6137299999999986	both	nihnp	pluskal_nih_12P_A3_id
DVNQRYDJAAFJBQ-QZRLTIIASA-N	DVNQRYDJAAFJBQ	COc1c(O)ccc(C=CC(=O)OC2CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C3C2C)c1	COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1	7-O-(E)-Feruloylloganic acid	7-O-(E)-Feruloylloganic acid;MEGxp0_000447;ACon0_000987;ACon1_000356;NCGC00169154-01;NCGC00169154-02;NCGC00169154-02_C26H32O13_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, (1S,4aS,6S,7R,7aS)-	552.184291	-1.2402299999999984	both	nihnp	pluskal_nih_12P_A3_id
BRVXVMOWTHQKHC-LKCWGRRXSA-N	BRVXVMOWTHQKHC	CC(=O)OC1CC(OC(C)=O)C(C)(C)C=CC(C)C(OC(C)=O)C2(O)CC(C)C(OC(=O)c3ccccc3)C2C=C1C	CC(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C	Euphornin	Euphornin;CHEMBL499921;BDBM50468097;NCGC00384679-01;[(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate;NCGC00384679-01_C33H44O9_(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-Triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate	584.298533	4.907990000000004	positive	nihnp	pluskal_nih_12P_A3_id
MHCDFIFLMYBWIV-ZTRMDWOJSA-N	MHCDFIFLMYBWIV	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	NCGC00384682-01	NCGC00384682-01;NCGC00384682-01_C48H78O18_1-O-[(3beta)-3-{[3-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	942.518816	0.1405000000000067	both	nihnp	pluskal_nih_12P_A3_id
XFXHYKZIZSNVSQ-MZQCZHIISA-N	XFXHYKZIZSNVSQ	CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O	CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2OC[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O	NCGC00384681-01	NCGC00384681-01;NCGC00384681-01_C59H96O29_(3beta,21beta,22beta)-22-{[3-O-(beta-D-Glucopyranosyl)-alpha-L-arabinopyranosyl]oxy}-21,24-dihydroxyolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid	1268.603727	-5.064699999999992	positive	nihnp	pluskal_nih_12P_A3_id
MCAIMPGCWVIODY-PHTUBKJSSA-N	MCAIMPGCWVIODY	CC(O)C(O)C=Cc1c(CO)c(O)ccc1	C[C@H](O)[C@H](O)/C=C/c1c(CO)c(O)ccc1	(E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol	(E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol;CHEBI:182444;NCGC00384684-01;NCGC00384684-01_C12H16O4_4-Pentene-2,3-diol, 5-[3-hydroxy-2-(hydroxymethyl)phenyl]-, (2S,3R,4E)-	224.104859	0.06757	negative	nihnp	pluskal_nih_12P_A4_id
BVDHPBILFRQGEC-UHFFFAOYSA-N	BVDHPBILFRQGEC	CC1CCCC2OC2C(=O)c2c(cc(O)cc2O)CC(=O)O1	CC1CCCC2OC2C(=O)c2c(cc(O)cc2O)CC(=O)O1	MEGxm0_000356	MEGxm0_000356;ACon1_000455;CHEBI:181515;NCGC00169062-01;NCGC00169062-04;NCGC00169062-03!;BRD-A35969113-001-01-4;15,17-Dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione;NCGC00169062-04_C16H18O6_3H-Oxireno[h][3]benzoxacyclododecin-7,13(2H,8H)-dione, 1a,4,5,13a-tetrahydro-10,12-dihydroxy-5-methyl-	306.110338	0.6717599999999999	negative	nihnp	pluskal_nih_12P_A4_id
YDAVVXOXSSFVPF-BBBHLOGDSA-N	YDAVVXOXSSFVPF	COC(=O)C1(C)CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O	COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@H]4C(=O)O	MEGxp0_001367	MEGxp0_001367;ACon1_001458;NCGC00180485-01;NCGC00180485-03;NCGC00180485-03_C21H32O4_(5beta,8alpha,9beta,10alpha,13alpha)-18-Methoxy-18-oxokauran-17-oic acid	348.23006	4.273100000000003	missing	nihnp	pluskal_nih_12P_A4_id
MQYXUWHLBZFQQO-ISZJTHHZSA-N	MQYXUWHLBZFQQO	C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	Epilupeol	Epilupeol;3-Epilupeol;4439-99-0;Lup-20(29)-en-3-ol, (3alpha)-;E8SUT3IMRZ;3-epi-Epilupeol;(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;UNII-E8SUT3IMRZ;3-EPI-LUPEOL;CHEMBL459702;MEGxp0_001577;SCHEMBL15263404;ACon1_000037;CHEBI:182364;DTXSID701318679;NCGC00168853-01;NCGC00384683-01;LUP-20(29)-EN-3.ALPHA.-OL;LUP-20(30)-EN-3.ALPHA.-OL;LUP-20(29)-EN-3-OL, (3.ALPHA.)-;Q27277014;(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;NCGC00384683-01_C30H50O_Lup-20(29)-en-3-ol, (3alpha)-	426.386166	8.02480000000001	missing	nihnp	pluskal_nih_12P_A4_id
ZHOUHFMRWBOCFO-RPIGWSNLSA-N	ZHOUHFMRWBOCFO	CCC(CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C(C)(C)O	CCC(CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O	NCGC00384694-01	NCGC00384694-01;NCGC00384694-01_C19H36O11_beta-D-Glucopyranoside, 3-ethyl-4-hydroxy-4-methylpentyl 6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-	440.225762	-2.544999999999996	both	nihnp	pluskal_nih_12P_A4_id
MVTLXFDHKDVAIC-LQQBYVAQSA-N	MVTLXFDHKDVAIC	O=C(C=Cc1ccc(O)cc1)OCC12OC1C(O)C1C=COC(OC3OC(CO)C(O)C(O)C3O)C12	O=C(/C=C/c1ccc(O)cc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	Scutellarioside II	Scutellarioside II;58286-53-6;MEGxp0_000553;10-0-(E)-p-coumaroylcatalpol;ACon1_000811;CHEBI:167794;DTXSID401346760;NCGC00169336-01;NCGC00169336-02;BRD-K25058470-001-01-3;[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-((((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)methyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl;NCGC00169336-02_C24H28O12_2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-glucopyranosyloxy)-1b,5a,6,6a-tetrahydro-6-hydroxyoxireno[4,5]cyclopenta[1,2-c]pyran-1a(2H)-yl]methyl ester, (2E)-	508.158076	-2.1375199999999985	both	nihnp	pluskal_nih_12P_A4_id
ATVXWIBQUWJBAT-USTGJSRQSA-N	ATVXWIBQUWJBAT	COc1c(OC)cc(C=CC(=O)OC2C(O)C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C2O)cc1	COc1c(OC)cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC3C4C=COC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4C4(CO)OC34)[C@@H]2O)cc1	NCGC00384692-01	NCGC00384692-01;NCGC00384692-01_C32H42O17_beta-D-Glucopyranoside, 6-[[6-deoxy-3-O-[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl	698.2422	-3.4365299999999923	both	nihnp	pluskal_nih_12P_A4_id
ZCBRYYRPNSHPER-UHFFFAOYSA-N	ZCBRYYRPNSHPER	CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O	CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O	ACon1_002465	ACon1_002465;NCGC00169820-01;NCGC00169820-03;NCGC00169820-03_C42H66O14_Hexopyranose, 1-O-[3-[(6-deoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxoolean-12-en-28-yl]-	794.445257	2.408600000000002	both	nihnp	pluskal_nih_12P_A4_id
APZBLWQCTHVAMR-XRZTVBGOSA-N	APZBLWQCTHVAMR	CC(=O)OC1(C)C(OC(=O)C2(C)OC2C)CCC2(C)CC(=O)C(=C(C)C)CC21	CC(=O)O[C@@]1(C)[C@@H]2CC(=C(C)C)C(=O)C[C@@]2(C)CC[C@H]1OC(=O)C1(C)OC1C	MEGxp0_001463	MEGxp0_001463;ACon1_001557;NCGC00180384-01;NCGC00180384-03;BRD-A06643618-001-01-0;NCGC00180384-03_C22H32O6_(1S,2R,4aR,8aR)-1-Acetoxy-7-isopropylidene-1,4a-dimethyl-6-oxodecahydro-2-naphthalenyl 2,3-dimethyl-2-oxiranecarboxylate	392.219889	3.5130000000000026	positive	nihnp	pluskal_nih_12P_A5_id
CBHWSKLIWKFSRU-MNAFQOMLSA-N	CBHWSKLIWKFSRU	COc1c(O)cc2c(c1)CC(O)(CO)C(CO)C2c1cc(OC)c(OC2OC(CO)C(O)C(O)C2O)cc1	COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	(+)-Cycloolivil glucoside	(+)-Cycloolivil glucoside;CHEBI:182993;NCGC00347812-02;(2S,3R,4S,5S,6R)-2-[4-[(1S,2S,3S)-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;beta-D-Glucopyranoside, 2-methoxy-4-[(1S,2S,3S)-1,2,3,4-tetrahydro-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1-naphthalenyl]phenyl;NCGC00347812-02_C26H34O12_beta-D-Glucopyranoside, 2-methoxy-4-[(1S,2S,3S)-1,2,3,4-tetrahydro-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1-naphthalenyl]phenyl	538.205027	-3.4057699999999933	both	nihnp	pluskal_nih_12P_A5_id
SPPYHEUQJYKKII-DSEXEKQXSA-N	SPPYHEUQJYKKII	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=Cc2ccccc2)C1CC(=O)OCCc1ccc(O)cc1	COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1	NCGC00384709-01	NCGC00384709-01;NCGC00384709-01_C34H38O14_Methyl (3Z)-2-(beta-D-glucopyranosyloxy)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3-(2-{[(2E)-3-phenyl-2-propenoyl]oxy}ethylidene)-3,4-dihydro-2H-pyran-5-carboxylate	670.226156	0.3250700000000011	both	nihnp	pluskal_nih_12P_A5_id
QNYOCAYOHKMFCQ-OLPWHGRMSA-N	QNYOCAYOHKMFCQ	C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(C)C(O)C(O)C6O)CC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C	C=C1CC[C@@]2(OC1)O[C@H]1CC3C4CC=C5C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C	NCGC00384710-01	NCGC00384710-01;NCGC00384710-01_C45H70O16_beta-D-Galactopyranoside, (1beta,3beta,8xi,9xi,14xi)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]spirosta-5,25(27)-dien-1-yl 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-	866.466386	1.160200000000004	both	nihnp	pluskal_nih_12P_A5_id
MLRZPRGBFKQPOT-NYOMKSETSA-N	MLRZPRGBFKQPOT	CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O	CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	CHEBI:182836	CHEBI:182836;NCGC00384703-01;(4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00384703-01_C48H77NO17_Olean-12-en-28-oic acid, 16-hydroxy-3-[[O-beta-D-xylopyranosyl-(1->2)-O-alpha-L-arabinopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-, (3beta,5xi,9xi,16alpha,18xi)-	939.51915	1.0990000000000062	both	nihnp	pluskal_nih_12P_A5_id
ZAWVKTOAAOBPLL-OGUSUOMGSA-N	ZAWVKTOAAOBPLL	C=C(C)C(C)C1OC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC24C)C3C(C)(O)C1OC(C)=O	C=C(C)[C@@H](C)[C@H]1O[C@]23C[C@]4(CO2)C(CCC2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]24C)C3[C@@](C)(O)[C@@H]1OC(C)=O	NCGC00384706-01	NCGC00384706-01;NCGC00384706-01_C49H78O19_(3beta,5xi,9xi,13xi,16beta,17xi,22R,23R,24R)-3-{[alpha-L-Arabinofuranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-alpha-L-arabinopyranosyl]oxy}-20-hydroxy-24-methyl-16,23:16,30-diepoxydammar-25-en-22-yl acetate	970.51373	0.3934000000000078	negative	nihnp	pluskal_nih_12P_A5_id
FCWFCYFJTWKGBL-BZKCATFTSA-N	FCWFCYFJTWKGBL	CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C=CC46OCC7(CCC(C)(C)CC74)C(OC4OC(C)C(O)C(O)C4O)CC56C)C3(C)CO)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00384707-01	NCGC00384707-01;NCGC00384707-01_C54H88O22_beta-D-Glucopyranoside, (3beta,5xi,9xi,16beta)-16-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-13,28-epoxy-23-hydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-[beta-D-glucopyranosyl-(1->3)]-	1088.576724	-1.5470999999999893	both	nihnp	pluskal_nih_12P_A5_id
XDSAOPQKLCNCGB-QNVXDBMFSA-N	XDSAOPQKLCNCGB	C=CC(C)(O)CCC=C(C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(OC(C)=O)C(O)C7OC7OC(COC(C)=O)C(O)C(O)C7OC(C)=O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C1OC1OCC(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O	C=CC(C)(O)CC/C=C(\C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(OC(C)=O)C(O)C7OC7OC(COC(C)=O)C(O)C(O)C7OC(C)=O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C1OC1OCC(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O	SCHEMBL10014339	SCHEMBL10014339;NCGC00384705-01;NCGC00384705-01_C89H138O45_Hexopyranose, O-pentopyranosyl-(1->3)-O-pentopyranosyl-(1->4)-O-pentopyranosyl-(1->2)-1-O-[3-[[O--2,6-di-O-acetylhexopyranosyl-(1->2)-O--4-O-acetylpentopyranosyl-(1->6)-O-[pentopyranosyl-(1->2)]hexopyranosyl]oxy]-15,16-dihydroxy-28-oxoolean-12-en-28-yl]-3-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-	1926.851012	-5.67460000000003	missing	nihnp	pluskal_nih_12P_A5_id
LIDPBIULZNRIJE-QHSBEEBCSA-N	LIDPBIULZNRIJE	C=C1C(=O)OC2CC3(C)CCCC(=C)C3(O)CC12	C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@]3(O)C[C@H]12	telekin	telekin;6752-90-5;(3aR,4aR,8aR,9aR)-4a-Hydroxy-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one;Eudesmanolide;starbld0028755;CHEMBL406233;CHEBI:181502;HY-N10483;NCGC00384720-01;CS-0564736;5alpha-Hydroxyeudesm-4(15),11(13)-dien-8beta,12-olide;(3aR,4aR,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[][1]benzouran-2-one;(3aR,4aR,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one;NCGC00384720-01_C15H20O3_(3aR,4aR,8aR,9aR)-4a-Hydroxy-8a-methyl-3,5-bis(methylene)decahydronaphtho[2,3-b]furan-2(3H)-one	248.141244	2.3555	missing	nihnp	pluskal_nih_12P_A6_id
YBKPQAJLYSMOBM-HCDYWNEASA-N	YBKPQAJLYSMOBM	CCCOC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O	CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	NCGC00384713-01	NCGC00384713-01;NCGC00384713-01_C14H26O10_Propyl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	354.152597	-3.323799999999997	negative	nihnp	pluskal_nih_12P_A6_id
CAMYXILYLXYDFE-PJDHSCROSA-N	CAMYXILYLXYDFE	O=C(O)C=Cc1ccc2occc2c1OC1OC(CO)C(O)C(O)C1O	O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00384718-01	NCGC00384718-01;NCGC00384718-01_C17H18O9_2-Propenoic acid, 3-[4-(beta-D-glucopyranosyloxy)-5-benzofuranyl]-, (2E)-	366.095082	-1.236240000000001	both	nihnp	pluskal_nih_12P_A6_id
UIEGOKVPCRANSU-UHFFFAOYSA-N	UIEGOKVPCRANSU	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	ilexgeninA	ilexgeninA;3,12-DIHYDROXY-4,6A,6B,11,12,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,11,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID;CHEBI:181107;BCP15851;NCGC00347586-02;NCGC00347586-02_C30H46O6_3,19-Dihydroxyurs-12-ene-23,28-dioic acid	502.329439	5.269100000000006	negative	nihnp	pluskal_nih_12P_A6_id
FYWCDZKQBWSMDD-MWKDSIEZSA-N	FYWCDZKQBWSMDD	COc1c(OC2OC(C)C(O)C(O)C2O)ccc(C2Oc3c(cc(CCCO)cc3OC)C2CO)c1	COc1c(O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)ccc(C2Oc3c(cc(CCCO)cc3OC)C2CO)c1	MEGxp0_000244	MEGxp0_000244;ACon1_000090;NCGC00168804-01;NCGC00168804-02;BRD-A16410487-001-01-0;NCGC00168804-02_C26H34O10_4-[3-(Hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl 6-deoxy-alpha-D-mannopyranoside	506.215197	-0.9691699999999968	both	nihnp	pluskal_nih_12P_A6_id
GQMNGGACVSAOEC-ZZXKWVIFSA-N	GQMNGGACVSAOEC	COc1c(O)ccc(C2Oc3c(cc(C=CC(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3OC)C2CO)c1	COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3OC)C2CO)c1	CHEBI:181751	CHEBI:181751;NCGC00381240-02;1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid;1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzouran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid;NCGC00381240-01!1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid;NCGC00381240-02_C27H30O12_Cyclohexanecarboxylic acid, 3-[[(2E)-3-[2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-	546.173726	-1.1384699999999983	both	nihnp	pluskal_nih_12P_A6_id
VDNBKSIMLSGEHD-PFZBONPLSA-N	VDNBKSIMLSGEHD	COc1c(O)ccc(C(=O)OCC2(O)COC(OC3C(Oc4c(OC)cc(C(=O)O)cc4)OC(CO)C(O)C3O)C2O)c1	COc1c(O)ccc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4c(OC)cc(C(=O)O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)c1	CHEMBL4099514	CHEMBL4099514;BDBM50253025;NCGC00384724-01;NCGC00384724-01_C27H32O16_beta-D-Glucopyranoside, 4-carboxy-2-methoxyphenyl 2-O-[(2S,3R,4S)-tetrahydro-3,4-dihydroxy-4-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]-2-furanyl]-	612.169035	-3.343159999999995	both	nihnp	pluskal_nih_12P_A6_id
MWLKXILGJPSPKZ-YAKFNBHDSA-N	MWLKXILGJPSPKZ	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=C(C=O)C1C(C(=O)OC)=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C/C=C(/C=O)[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C=C	(E)-Aldosecologanin	(E)-Aldosecologanin;471271-55-3;methyl (2S,3R,4S)-3-ethenyl-4-[(E)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate;NCGC00384715-01;NCGC00384715-01_C34H46O19_Dimethyl (2S,3R,4S,2'S,3'R,4'R)-4,4'-[(2E)-4-oxo-2-butene-1,3-diyl]bis[2-(beta-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate]	758.263329	-3.201999999999991	both	nihnp	pluskal_nih_12P_A6_id
NZIVCAVTGFEAJT-UHFFFAOYSA-N	NZIVCAVTGFEAJT	CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2	CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2	159121-97-8	159121-97-8;Mer NF5003B;Mer-NF5003B;Mer-NF-5003B;DTXSID20936054;NCGC00347495-02;(1'R-(1'alpha,2'alpha,4'aalpha,6'alpha,7'alpha,8'abeta))-3',4',4'a,5',6',7',8',8'a-Octahydro-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethylspiro(benzofuran-2(3H),1'(2'H)-naphthalene)-7-carboxaldehyde;3',4',4'a,5',6',7',8',8'a-Octahydro-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethylspiro(benzofuran-2(3H),1'(2'H)-naphthalene)-7-carboxaldehyde (1'R-(1'alpha,2'alpha,4'aalpha,6'alpha,7'alpha,8'abeta))-;3',4',4'a,5',6',7',8',8'a-Octahydro-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethylspiro(benzofuran-2(3H),1'(2'H)-naphthalene)-7-carboxaldehyde (1'R-(1'alpha,2'alpha,4'aalpha,6'alpha,7'alpha,8abeta))-;4,6',7'-Trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-carbaldehyde;NCGC00347495-02_C23H32O6_Spiro[benzofuran-2(3H),1'(2'H)-naphthalene]-7-carboxaldehyde, 3',4',4'a,5',6',7',8',8'a-octahydro-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-;Spiro(benzofuran-2(3H),1'(2'H)-naphthalene)-7-carboxaldehyde, 3',4',4'a,5',6',7',8',8'a-octahydro-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-, (1'R-(1'alpha,2'alpha,4'aalpha,6'alpha,7'alpha,8'abeta))-;Spiro(benzofuran-2(3H),1'(2'H)-naphthalene)-7-carboxaldehyde, 3',4',4'a,5',6',7',8',8'a-octahydro-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-, (1'R-(1'alpha,2'alpha,4'aalpha,6'alpha,7'alpha,8abeta))-	404.219889	1.4858499999999997	both	nihnp	pluskal_nih_12P_A7_id
JHTCFCGNHFWDBQ-QGMBQPNBSA-N	JHTCFCGNHFWDBQ	CC(=CCCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	C/C(=C\CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	NCGC00384736-01	NCGC00384736-01;NCGC00384736-01_C30H44O5_(24E)-3-Oxolanosta-8,24-diene-21,26-dioic acid	484.318875	6.816700000000006	negative	nihnp	pluskal_nih_12P_A7_id
QIWWLKDHHMGRQL-QJIBEZHESA-N	QIWWLKDHHMGRQL	COC(=O)C1=COC(OC2OC(COC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C(O)C(O)C2O)C2C(CO)=CCC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	CHEMBL2296791	CHEMBL2296791;NCGC00347599-02;6'-O-P-COUMAROYLGENIPIN GENTIOBIOSIDE;(1S)-1alpha-[6-O-[6-O-[(E)-4-Hydroxycinnamoyl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester;NCGC00347599-02_C32H40O17_Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(6-O-{6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}-beta-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate	696.22655	-2.952119999999997	both	nihnp	pluskal_nih_12P_A7_id
ZBDGIMZKOJALMU-HXUSMMTHSA-N	ZBDGIMZKOJALMU	CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1	CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1	Dinactin	Dinactin;20261-85-2;Antibiotic 170t;BEN4Q6B74Y;Upjohn 170T (low melting);NSC63925;Akd-1C;NSC-63925;NSC 63925;(1r,2r,5r,7r,10s,11s,14s,16s,19r,20r,23r,25r,28s,29s,32s,34s)-5,23-diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone;Nonactin, 5,23-didemethyl-5,23-diethyl-;UNII-BEN4Q6B74Y;CHEBI:182064;NCGC00384729-01;Dinactin (NCGC00384729-01_C42H68O12);101975-71-7;4,13,22,31,37,38,39,40-Octaoxapentacyclo(32.2.1.17,10.116,19.125,28)tetracontane-3,12,21,30-tetrone, 5,23-diethyl-2,11,14,20,29,32-hexamethyl- (VAN);4,13,22,31,37,38,39,40-OCTAOXAPENTACYCLO(32.2.1.17,10.116,19.125,28)TETRACONTANE-3,12,21,30-TETRONE, 5,23-DIETHYL-2,11,14,20,29,32-HEXAMETHYL-, (1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-;NCGC00384729-01_C42H68O12_(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,23-Diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone	764.471078	6.802200000000008	positive	nihnp	pluskal_nih_12P_A7_id
KOUFBTUZBVUMGC-UHFFFAOYSA-N	KOUFBTUZBVUMGC	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)(CO)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)(CO)C6O)C(C)(C)C5CCC43C)C2C1	NCGC00384739-01	NCGC00384739-01;NCGC00384739-01_C47H76O18_	928.503166	0.3177000000000063	missing	nihnp	pluskal_nih_12P_A7_id
ABTNALLHJFCFRZ-UHFFFAOYSA-N	ABTNALLHJFCFRZ	CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)CO)C(O)C(O)C2O)C(O)C(O)C1O	CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)CO)C(O)C(O)C2O)C(O)C(O)C1O	CHEBI:181629	CHEBI:181629;NCGC00384727-01;NCGC00384727-01_C48H78O18_;[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	942.518816	0.140500000000005	both	nihnp	pluskal_nih_12P_A7_id
WBBCTOKMKWQACG-AUEPDCJTSA-N	WBBCTOKMKWQACG	CC=C(C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC	C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC	NCGC00384728-01	NCGC00384728-01;NCGC00384728-01_C52H84O21_	1044.55051	0.6285000000000092	both	nihnp	pluskal_nih_12P_A7_id
XYSDDXJJEFZTEY-UHFFFAOYSA-N	XYSDDXJJEFZTEY	C=C(C)C(C)C1OC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC24C)C3C(C)(O)C1OC(C)=O	C=C(C)C(C)C1OC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC24C)C3C(C)(O)C1OC(C)=O	NCGC00384732-01	NCGC00384732-01;NCGC00384732-01_C54H86O23_Pentopyranoside, 22-(acetyloxy)-16,23:16,30-diepoxy-20-hydroxy-24-methyldammar-25-en-3-yl O-pentofuranosyl-(1->2)-O-[O-pentopyranosyl-(1->3)hexopyranosyl-(1->3)]-	1102.555989	-1.1432999999999875	both	nihnp	pluskal_nih_12P_A7_id
XRVFNNUXNVWYTI-UHFFFAOYSA-N	XRVFNNUXNVWYTI	COc1cc(O)c(C2COc3c(ccc(O)c3)C2)cc1	COc1cc(O)c(C2COc3c(ccc(O)c3)C2)cc1	Vestitol	"Vestitol;56701-24-7;(+/-)-Vestitol;DL-Vestitol;2',7-DIHYDROXY-4'-METHOXYISOFLAVAN;3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol;2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-4-methoxyphenyl)-;Vestitol, (+/-)-;Z244UVZ669;""(3R)-Vestitol; (R)-(-)-Vestitol; Vestitol"";3,4-Dihydro-3-(2-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-7-ol;(+-)-Vestitol;UNII-Z244UVZ669;()-Vestitol;3-(2-hydroxy-4-methoxyphenyl)chroman-7-ol;3-(2-Hydroxy-4-methoxy-phenyl)chroman-7-ol;MEGxp0_000408;SCHEMBL1850123;ACon1_000883;CHEBI:69088;DTXSID801178444;AKOS028108537;NCGC00169266-01;NCGC00169266-02;DS-016521;FT-0727023;3-(2-Hydroxy-4-methoxyphenyl)-7-chromanol #;BRD-A15543399-001-01-6;Q27137428;B0005-190028;NCGC00169266-02_C16H16O4_2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-4-methoxyphenyl)-"	272.104859	0.8660399999999999	negative	nihnp	pluskal_nih_12P_A8_id
NQRBAPDEZYMKFL-UHFFFAOYSA-N	NQRBAPDEZYMKFL	COc1c(OC)c(O)c(C2COc3c(ccc(O)c3)C2)cc1	COc1c(OC)c(O)c(C2COc3c(ccc(O)c3)C2)cc1	Isomucronulatol	Isomucronulatol;52250-35-8;7,2'-Dihydroxy-3',4'-dimethoxyisoflavan;3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol;2',7-dihydroxy-3',4'-dimethoxyisoflavan;Isomucronuratol;Astraisoflavan;DL-Isomucronulatol;2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-;(?)-Isomucronuratol;DTXSID30345153;CHEBI:169277;CCA25035;HY-N2495;LMPK12080033;MFCD27968612;AKOS030530354;NCGC00384753-01;73353-84-1;AC-34623;MS-24357;CS-0022766;FT-0775775;FT-0777084;3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol;3-(2-Hydroxy-3,4-dimethoxyphenyl)-7-chromanol #;3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol;NCGC00384753-01_C17H18O5_3-(2-Hydroxy-3,4-dimethoxyphenyl)-7-chromanol	302.115424	0.4122299999999995	missing	nihnp	pluskal_nih_12P_A8_id
MRTYYJWDYPABSE-CAOIYLRSSA-N	MRTYYJWDYPABSE	CC1=C(CCC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O	CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O	Megastigm-5-en-4-one 9-glucoside	Megastigm-5-en-4-one 9-glucoside;NCGC00384741-01;NCGC00384741-01_C19H32O7_2-Cyclohexen-1-one, 3-[3-(beta-D-glucopyranosyloxy)butyl]-2,4,4-trimethyl-	372.214803	0.6771999999999996	both	nihnp	pluskal_nih_12P_A8_id
CGZNTHDUAFIKOH-BMVMOQKNSA-N	CGZNTHDUAFIKOH	OCC1OC(OCCc2ccccc2)C(OC2OCC(O)C(O)C2O)C(O)C1O	OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	MEGxp0_001411	MEGxp0_001411;CHEBI:139450;NCGC00384762-01;Phenethyl 2-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside;NCGC00384762-01_C19H28O10_beta-D-Glucopyranoside, 2-phenylethyl 2-O-beta-D-xylopyranosyl-	416.168247	-2.545809999999997	both	nihnp	pluskal_nih_12P_A8_id
HVAVGMDRUJHUOH-UURFWDJCSA-N	HVAVGMDRUJHUOH	CC1=C2CC(O)(C(C)(C)O)C(OC3OC(CO)C(O)C(O)C3O)CC(C)C2CC1=O	CC1=C2CC(O)(C(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(C)C2CC1=O	CHEBI:182359	CHEBI:182359;NCGC00384740-01;5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one;NCGC00384740-01_C21H34O9_2(1H)-Azulenone, 6-(beta-D-glucopyranosyloxy)-4,5,6,7,8,8a-hexahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-3,8-dimethyl-	430.220283	-0.9910999999999996	both	nihnp	pluskal_nih_12P_A8_id
CFTZBGSPPBNRNF-GXFVINSESA-N	CFTZBGSPPBNRNF	COc1c(O)ccc(C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)c1	COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	NCGC00384750-01	NCGC00384750-01;NCGC00384750-01_C20H28O14_alpha-D-Glucopyranoside, beta-L-fructofuranosyl, 6-(4-hydroxy-3-methoxybenzoate)	492.147906	-4.796229999999992	both	nihnp	pluskal_nih_12P_A8_id
OMPFZUXZCIVLSI-DBGLWBBTSA-N	OMPFZUXZCIVLSI	O=C(CCc1ccccc1)c1c(O)c(C2OC(CO)C(O)C(O)C2O)c(O)c(C2OC(CO)C(O)C(O)C2O)c1O	O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	1-[2,4,6-Trihydroxy-3,5-bis(beta-D-glucopyranosyl)phenyl]-3-phenyl-1-propanone	1-[2,4,6-Trihydroxy-3,5-bis(beta-D-glucopyranosyl)phenyl]-3-phenyl-1-propanone;CHEBI:182580;NCGC00384745-01;3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one;NCGC00384745-01_C27H34O14_3-Phenyl-1-{2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]phenyl}-1-propanone	582.194856	-3.9573699999999983	both	nihnp	pluskal_nih_12P_A8_id
BXGLWTGIQGFBBV-REQNGLQTSA-N	BXGLWTGIQGFBBV	COc1cc(OC)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)C(=C(O)C34C)C6=O)C(O)C2O)c(C)c1	COc1cc(OC)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2O)c(C)c1	NCGC00347591-02_C50H64O14_	NCGC00347591-02_C50H64O14_	888.429607	6.020180000000007	both	nihnp	pluskal_nih_12P_A8_id
YDFWBQALFJSIRX-MZMXEDFPSA-N	YDFWBQALFJSIRX	CC1=CC(=O)C(O)C2(C)C1C(O)C(=O)C1(C)C3C(=O)OC(C3C)C(O)C12	CC1=CC(=O)[C@@H](O)[C@]2(C)C3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)[C@H](O)[C@@H]12	NCGC00384766-01	NCGC00384766-01;NCGC00384766-01_C19H24O7_(1S,2R,4R,5S,9S,10R,12R,13R,16R)-4,9,12-Trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0~2,11~.0~5,10~]hexadec-6-ene-3,8,15-trione	364.152203	-0.3829000000000007	missing	nihnp	pluskal_nih_12P_A9_id
KHGBORGCCDJDRD-RLFHBHCYSA-N	KHGBORGCCDJDRD	CC1=C2CC3OC(=O)C(O)C4(O)C(C)C(O)C(O)C(C2(C)C(O)C(O)C1)C34C	CC1=C2C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@@H](C)[C@@H](O)[C@H](O)C([C@@]2(C)[C@H](O)[C@@H](O)C1)[C@@]34C	NCGC00347530-02	NCGC00347530-02;NCGC00347530-02_C20H30O8_Picras-4-en-16-one, 1,2,11,12,14,15-hexahydroxy-, (1beta,2alpha,9xi,11beta,12alpha,15beta)-	398.194068	-1.1502	negative	nihnp	pluskal_nih_12P_A9_id
BILZREJNQHDKIP-STQAIURBSA-N	BILZREJNQHDKIP	CC1C(O)C(O)C2C3(C)C(O)C(O)CC(C)(O)C3CC3OC(=O)C(O)C1(O)C32C	CC1[C@@H](O)[C@@H](O)C2[C@]3(C)C(C[C@H]4OC(=O)[C@H](O)[C@]1(O)[C@@]24C)C(C)(O)C[C@H](O)[C@H]3O	NCGC00384765-01	NCGC00384765-01;NCGC00384765-01_C20H32O9_(1beta,2alpha,4xi,5xi,9xi,11alpha,12alpha,13xi,15beta)-1,2,4,11,12,14,15-Heptahydroxypicrasan-16-one	416.204633	-2.0994999999999973	negative	nihnp	pluskal_nih_12P_A9_id
ZTMPDTJBTNGZJH-CBUJGKTRSA-N	ZTMPDTJBTNGZJH	O=C(C=Cc1ccc(O)cc1)OC1C(OC2CCCCC2O)OC(CO)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O	Purpurein	Purpurein;CHEMBL517169;CHEBI:137985;NCGC00384773-01;28876-24-6;NCGC00384773-01_C21H28O9_2-Hydroxycyclohexyl 2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside	424.173332	-0.4408200000000004	both	nihnp	pluskal_nih_12P_A9_id
QKRNXYDUTFTSBG-NVNXTCNLSA-N	QKRNXYDUTFTSBG	C=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)C(C)=CC)CC12	C=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)/C(C)=C\C)CC12	NCGC00347850-02	NCGC00347850-02;NCGC00347850-02_C26H42O6_2-(4a-Methyl-8-methylenedecahydro-2-naphthalenyl)-2-propanyl 6-deoxy-2-O-[(2E)-2-methyl-2-butenoyl]hexopyranoside	450.298139	4.288900000000004	positive	nihnp	pluskal_nih_12P_A9_id
BQJJPVDDTHRUBT-DGBPOTMESA-N	BQJJPVDDTHRUBT	COc1c(OC)c(OC2OC(CO)C(OC3OCC(O)(CO)C3O)C(O)C2O)cc(O)c1	COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1	NCGC00384770-01	NCGC00384770-01;NCGC00384770-01_C19H28O13_5-Hydroxy-2,3-dimethoxyphenyl 4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	464.152991	-4.796639999999991	both	nihnp	pluskal_nih_12P_A9_id
AEYUKLGVHVHAGC-LBOYDTAGSA-N	AEYUKLGVHVHAGC	C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)c4ccc(O)cc4)C(O)C(O)C3O)C12	C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12	NCGC00384772-01	NCGC00384772-01;NCGC00384772-01_C23H26O12_6-Hydroxy-1-{[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy}-7-methylene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	494.142426	-1.26592	negative	nihnp	pluskal_nih_12P_A9_id
PXGJYJGHNZFNDH-UHFFFAOYSA-N	PXGJYJGHNZFNDH	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid	6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid;NCGC00384763-01_C54H86O24_1-O-(3-{[Hexopyranosyl-(1->3)-[hexopyranosyl-(1->4)]hexopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl)hexopyranose;29660-94-4;CHEBI:181236;NCGC00384763-01	1118.550904	-1.9429999999999856	both	nihnp	pluskal_nih_12P_A9_id
HHVLDUXNKYSRDS-BKQRAYJDSA-N	HHVLDUXNKYSRDS	CCC1C2CCCCN3C(=O)CC(C4C(C)C(=O)OC14)C23	CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23	2-Oxostenine	2-Oxostenine;NCGC00384783-01;NCGC00384783-01_C17H25NO3_Azepino[3,2,1-hi]furo[3,2-e]indole-2,10-dione, 8-ethyldodecahydro-11-methyl-, (7aR,8R,8aS,11S,11aS,11bR,11cR)-	291.183444	2.2211	positive	nihnp	pluskal_nih_12P_A10_id
FQWZGEBZILOCET-QEQKPWIDSA-N	FQWZGEBZILOCET	COc1cc(OC2OC(CO)C(O)C(O)C2O)c(C=CC(=O)O)cc1	COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(/C=C\C(=O)O)cc1	2-beta-D-Glucopyranosyloxy-4-methoxy-cis-cinnamic acid	2-beta-D-Glucopyranosyloxy-4-methoxy-cis-cinnamic acid;MEGxp0_001980;CHEBI:181633;NCGC00384792-01;cis-2-beta-d-glucopyranosyloxy-4-methoxy-cinnamic acid;(Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid;NCGC00384792-01_C16H20O9_2-Propenoic acid, 3-[2-(beta-D-glucopyranosyloxy)-4-methoxyphenyl]-, (2Z)-	356.110732	-2.0078299999999984	both	nihnp	pluskal_nih_12P_A10_id
KZJNKSIORXDWKH-UHFFFAOYSA-N	KZJNKSIORXDWKH	C=C1C(=O)OC2C=C(CO)CCC=C(C=O)C(O)C(OC(=O)C(C)CC)C12	C=C1C(=O)OC2C=C(CO)CCC=C(C=O)C(O)C(OC(=O)C(C)CC)C12	NCGC00384788-01_C20H26O7_Butanoic acid, 2-methyl-, (10Z)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-5-hydroxy-10-(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-yl ester	NCGC00384788-01_C20H26O7_Butanoic acid, 2-methyl-, (10Z)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-5-hydroxy-10-(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-yl ester	378.167853	1.2407999999999997	negative	nihnp	pluskal_nih_12P_A10_id
LPOVXLVQNSEZGE-ODHYQHNJSA-N	LPOVXLVQNSEZGE	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(=O)CC12	COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C(C)C(=O)CC12	Dehydrologanin	Dehydrologanin;152-91-0;methyl 7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate;NCGC00384786-01;NCGC00384786-01_C17H24O10_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-6-oxo-, methyl ester	388.136947	-1.942599999999998	negative	nihnp	pluskal_nih_12P_A10_id
PCLOCELNWLWLIJ-GEVOZVPXSA-N	PCLOCELNWLWLIJ	C=C1C(=O)OC2C=C(COO)CCC=C(COC(C)=O)CC(OC(=O)C(C)CC)C12	C=C1C(=O)OC2/C=C(\COO)CC/C=C(\COC(C)=O)CC(OC(=O)C(C)CC)C12	NCGC00384790-01	NCGC00384790-01;NCGC00384790-01_C22H30O8_(6Z,10Z)-6-(Acetoxymethyl)-10-(hydroperoxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate	422.194068	3.1315000000000017	missing	nihnp	pluskal_nih_12P_A10_id
GACFDZLPFMYBKT-GXDHUFHOSA-N	GACFDZLPFMYBKT	C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(O)CCC2(C)C1CC(OC(C)=O)C(C)=CCOC(C)=O	C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O	NCGC00384778-01	NCGC00384778-01;NCGC00384778-01_C26H38O8_(2E)-5-(3-Acetoxy-6-hydroxy-5,5,8a-trimethyl-2-methylene-4-oxodecahydro-1-naphthalenyl)-3-methyl-2-pentene-1,4-diyl diacetate	478.256668	3.307800000000002	positive	nihnp	pluskal_nih_12P_A10_id
ISQUNAAALVXWGI-PGEVILJJSA-N	ISQUNAAALVXWGI	C=CC(C)(CCC=C(C)CCC=C(C)CC(O)C=C(C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	SCHEMBL4730893	SCHEMBL4730893;121924-04-7;NCGC00384793-01;NCGC00384793-01_C32H52O14_(2E,6E,10E)-14-{[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-4-hydroxy-2,6,10,14-tetramethyl-2,6,10,15-hexadecatetraenoic acid	660.335706	-0.1932999999999972	both	nihnp	pluskal_nih_12P_A10_id
SFZVDNKTWPZIJG-UHFFFAOYSA-N	SFZVDNKTWPZIJG	COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	Phytolaccoside B	Phytolaccoside B;Phytolaccasaponin G;60820-94-2;DTXSID40866829;CHEBI:184089;AKOS032948745;NCGC00384782-01;11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;2,23-Dihydroxy-29-methoxy-29-oxo-3-(pentopyranosyloxy)olean-12-en-28-oic acid;NCGC00384782-01_C36H56O11_2,23-Dihydroxy-29-methoxy-29-oxo-3-(pentopyranosyloxy)olean-12-en-28-oic acid	664.382263	2.793200000000001	both	nihnp	pluskal_nih_12P_A10_id
BGKIISXUCXQGJO-PITHAFQJSA-N	BGKIISXUCXQGJO	CC1=CC(=O)CC2C1CCC(C)C21COC(c2cocc2)C1=O	CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O	NCGC00384799-01	NCGC00384799-01;NCGC00384799-01_C19H22O4_(2'R,3R,4a'S,5R,8a'S)-5-(3-Furyl)-2',5'-dimethyl-4',4a',8',8a'-tetrahydro-2'H-spiro[furan-3,1'-naphthalene]-4,7'(3'H,5H)-dione	314.151809	3.433090000000002	positive	nihnp	pluskal_nih_12P_A11_id
VZPAURMDJZOGHU-UHFFFAOYSA-N	VZPAURMDJZOGHU	CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1	CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1	Asperglaucide	"Asperglaucide;56121-42-7;Aurantiamide acetate;Tifentai;C27H28N2O4;aurantiamide-acetate;CHEMBL473971;MEGxp0_000179;ACon1_001149;""O-Acetyl-N-(N'-benzoyl-L-phenylalanyl)-L-phenylalaninol; Sarapeptate; Saropeptate"";AKOS032948548;BS-1538;NCGC00169629-01;NCGC00169629-02;(+)-pinoresinol-4-O-beta-D-glucopyranoside;BRD-A36949354-001-01-3;2-(2-benzamido-3-phenylpropanamido)-3-phenylpropyl acetate;""Asperglaucide; Asperglucide; Aurantiamide acetate; Lyciumamide"";2-(Benzoylamino)-3-phenyl-N-[1-(acetoxymethyl)-2-phenylethyl]propionamide;[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate;NCGC00169629-02_C27H28N2O4_Benzenepropanamide, N-[2-(acetyloxy)-1-(phenylmethyl)ethyl]-alpha-(benzoylamino)-"	444.204907	3.154170000000001	both	nihnp	pluskal_nih_12P_A11_id
KNHGVVIGMKZOJB-UHFFFAOYSA-N	KNHGVVIGMKZOJB	CC1(C)C2CC=C(COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1C2	CC1(C)C2CC=C(COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1C2	CHEBI:182385	CHEBI:182385;NCGC00384800-01;NCGC00384800-01_C21H34O10_;2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol	446.215197	-1.739799999999997	both	nihnp	pluskal_nih_12P_A11_id
LWORTIDRRYUBBP-QPJJXVBHSA-N	LWORTIDRRYUBBP	CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)C21	CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21	NCGC00384796-01	NCGC00384796-01;NCGC00384796-01_C25H30O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-[[2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-7-methyl-, (1S,4aS,7R,7aS)-	522.173726	-0.6423199999999984	both	nihnp	pluskal_nih_12P_A11_id
AZFFBGWLLZUTDW-CTASIPILSA-N	AZFFBGWLLZUTDW	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	NCGC00384795-01_C52H84O22_Olean-12-en-28-oic acid, 3-[[O-beta-D-glucopyranosyl-(1->2)-O-[O-beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy]-16-hydroxy-, (3beta,5xi,9xi,16alpha)-	NCGC00384795-01_C52H84O22_Olean-12-en-28-oic acid, 3-[[O-beta-D-glucopyranosyl-(1->2)-O-[O-beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy]-16-hydroxy-, (3beta,5xi,9xi,16alpha)-;140400-50-6;NCGC00384795-01	1060.545424	-1.2205999999999884	both	nihnp	pluskal_nih_12P_A11_id
GAEHQHKGPCGEPQ-MNCNJHOVSA-N	GAEHQHKGPCGEPQ	CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1	NCGC00384797-01	NCGC00384797-01;NCGC00384797-01_C53H84O25_beta-D-Glucopyranose, O-beta-D-glucopyranosyl-(1->3)-O-[beta-D-glucopyranosyl-(1->6)]-1-O-[(3beta,5xi,9xi,16alpha)-16,23-dihydroxy-23,28-dioxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-	1120.530168	-3.36069999999998	both	nihnp	pluskal_nih_12P_A11_id
KSQDOQZKXFUZMV-XGXFQOKCSA-N	KSQDOQZKXFUZMV	CC1OC(OC2C(CO)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(C)(COC7OC(CO)C(O)C(O)C7O)O6)C(C)C54)C3)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5OC6(CC[C@@](C)(CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	NCGC00384794-01	NCGC00384794-01;NCGC00384794-01_C57H92O28_(3beta,22S,25S)-26-(beta-D-Glucopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranoside	1224.577512	-5.022600000000008	both	nihnp	pluskal_nih_12P_A11_id
NKURNVCWJJFIBK-HMMFFCBXSA-N	NKURNVCWJJFIBK	CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1	NCGC00384798-01	NCGC00384798-01;NCGC00384798-01_C59H94O29_beta-D-Galactopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)]-1-O-[(3beta,5xi,9xi)-23-hydroxy-23,28-dioxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-beta-D-glucopyranose	1266.588077	-4.507300000000014	both	nihnp	pluskal_nih_12P_A11_id
CNEAFYADRZPYEP-UHFFFAOYSA-N	CNEAFYADRZPYEP	CC1(C)CCCC2(C)C1CC(=O)C13CC(CCC12)C(O)(CO)C3	CC1(C)CCCC2(C)C1CC(=O)C13CC(CCC12)C(O)(CO)C3	16,17-dihydroxy-7-kauranone	16,17-dihydroxy-7-kauranone;14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-2-one;145701-00-4;CHEBI:182048;NCGC00384807-01;NCGC00384807-01_C20H32O3_	320.235145	3.321600000000002	positive	nihnp	pluskal_nih_12P_A12_id
GVRNTWSGBWPJGS-YVKFZJNCSA-N	GVRNTWSGBWPJGS	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CCC1=CCOC1=O	C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O	4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one	4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one;MEGxp0_001963;SCHEMBL12056310;ACon0_000081;ACon1_000025;CHEBI:182726;NCGC00168865-01;NCGC00168865-02;BRD-A57272008-001-01-4;4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-uran-5-one;NCGC00168865-02_C20H30O4_3-{2-[(1R,4aS,5R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2(5H)-furanone	334.214409	2.9918000000000013	negative	nihnp	pluskal_nih_12P_A12_id
WQGJQTTYXPLSSA-UHFFFAOYSA-N	WQGJQTTYXPLSSA	C=CC(C)(O)C(O)CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C	C=CC(C)(O)C(O)CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C	NCGC00384806-01	NCGC00384806-01;NCGC00384806-01_C20H36O5_	356.256274	1.6095999999999993	missing	nihnp	pluskal_nih_12P_A12_id
WMBODJDHWWGSJT-FCMIXPDISA-N	WMBODJDHWWGSJT	CC(O)C=CC1(O)C(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)CC1(C)C	CC(O)/C=C/C1(O)C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C	NCGC00384814-01	NCGC00384814-01;NCGC00384814-01_C19H34O9_beta-D-Glucopyranoside, 3,6-dihydroxy-3-[(1E)-3-hydroxy-1-buten-1-yl]-2,4,4-trimethylcyclohexyl	406.220283	-1.7334999999999985	negative	nihnp	pluskal_nih_12P_A12_id
LQUPEGJECBPTCO-KDRUZJHHSA-N	LQUPEGJECBPTCO	COc1ccc(CCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1	COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1	DTXSID10904222	DTXSID10904222;CHEBI:182056;NCGC00384804-01;2-(4-methoxyphenyl)ethyl 6-O-a-L-arabinopyranosyl-b-D-glucopyranoside;(2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol;NCGC00384804-01_C20H30O11_2-(4-Methoxyphenyl)ethyl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside	446.178812	-2.9996199999999966	both	nihnp	pluskal_nih_12P_A12_id
ILMVSYUTBLQVNQ-UHFFFAOYSA-N	ILMVSYUTBLQVNQ	CCC(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C	CCC(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C	DTXSID301098461	DTXSID301098461;NCGC00384808-01;92214-55-6;Butanoic acid, 2-methyl-, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxopropoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester;NCGC00384808-01_C29H42O8_4a,7b-Dihydroxy-3-(hydroxymethyl)-9a-(isobutyryloxy)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-methylbutanoate	518.287968	2.734000000000001	negative	nihnp	pluskal_nih_12P_A12_id
BTPYUWOBZFGKAI-LOUVTHMBSA-N	BTPYUWOBZFGKAI	CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(OC2OCC(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O	C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)C(O)[C@@]2(C)C4CCC5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)C13	NCGC00384811-01	NCGC00384811-01;NCGC00384811-01_C35H56O9_(1S,3S,9S,12R,14S,17R,19R,21R,22S)-2-Hydroxy-22-(2-hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0~1,18~.0~3,17~.0~4,14~.0~7,12~.0~12,14~]tetracos-9-yl beta-L-xylopyranoside	620.392433	3.1214000000000004	positive	nihnp	pluskal_nih_12P_A12_id
LLPWNQMSUYAGQI-CIESCFGUSA-N	LLPWNQMSUYAGQI	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	NCGC00384801-01	NCGC00384801-01;NCGC00384801-01_C47H80O18_(3beta,5xi,6alpha,9xi,12beta)-3,12-Dihydroxy-6-{[2-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}dammar-24-en-20-yl beta-D-glucopyranoside	932.534466	-0.4168999999999925	negative	nihnp	pluskal_nih_12P_A12_id
HTNVFUBCWIYPJN-UHFFFAOYSA-N	HTNVFUBCWIYPJN	CC(C)=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2ccccc21	CC(C)=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2ccccc21	Mahanimbine	Mahanimbine;21104-28-9;(+)-Mahanimbine;CHEBI:6646;Rel-(+)-Mahanimbine;3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole;3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazole;NSC186884;Pyrano(3,2-a)carbazole, 3,11-dihydro-3,5-dimethyl-3-(4-methyl-3-pentenyl)-, (+)-;24948-14-9;Mahanimbin;(+)-3,11-Dihydro-3,5-dimethyl-3-(4-methyl-3-pentenyl)pyrano(3,2-a)carbazole;(+)-3,11-Dihydro-3,5-dimethyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole;C09220;CHEMBL495873;MEGxp0_002025;SCHEMBL2991765;Mahanimbine, analytical standard;ACon1_002475;DTXSID601035072;BDBM50207385;NSC-186884;NCGC00160181-01;NCGC00160181-02;NCGC00160181-03;Q27107290;3,5-Dimethyl-3-(4-methyl-3-pentenyl)-3,11-dihydropyrano[3,2-a]carbazole;3,5-Dimethyl-3-(4-methyl-pent-3-enyl)-3,11-dihydro-4-oxa-11-aza-benzo[a]fluorene;Pyrano[3,2-a]carbazole, 3,11-dihydro-3,5-dimethyl-3-(4-methyl-3-penten-1-yl)-;5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11,13,15-heptaene;NCGC00160181-03_C23H25NO_Pyrano[3,2-a]carbazole, 3,11-dihydro-3,5-dimethyl-3-(4-methyl-3-penten-1-yl)-	331.193614	5.111550000000005	negative	nihnp	pluskal_nih_12P_C2_id
RJWJHRPNHPHBRN-FKVJWERZSA-N	RJWJHRPNHPHBRN	OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12	OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	Aucubin	Aucubin;479-98-1;Aucuboside;rhinanthin;2G52GS8UML;Rhimantin;CHEBI:69796;(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl beta-D-glucopyranoside;(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;EINECS 207-540-8;UNII-2G52GS8UML;NSC 407293;Aucubine;NSC-407293;MFCD00136026;AUCUBIN [MI];Aucubin, analytical standard;1,4a,5,7a-Tetrahydro-5-hydroxy-7-hydroxymethylcyclopenta(c)pyran-1-yl-beta-D-glucopyranoside;MLS002473252;SCHEMBL381032;CHEMBL514882;MEGxp0_001729;ACon1_002452;DTXSID60963965;HMS3098B08;HY-N0664;s5459;AKOS015896774;CCG-267985;CS-5367;LMPR0102070006;NCGC00169833-01;NCGC00169833-02;(1S-(1alpha,4aalpha,5alpha,7aalpha))-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside;(2S,3R,4S,5S,6R)-2-(((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;AC-33938;AS-74899;SMR001397339;C09771;A827419;Aucubin, primary pharmaceutical reference standard;Q418014;Q-100516;(1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)CYCLOPENTA(C)PYRAN-1-YL-.BETA.-D-GLUCOPYRANOSIDE;(2S,3R,4S,5S,6R)-2-((1S,4aR,5R,7aS)-5-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-1-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol;(2S,3R,4S,5S,6R)-2-((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;(2S,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol;.beta.-D-Glucopyranoside, (1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl;B-D-GLUCOPYRANOSIDE, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)CYCLOPENTA[C]PYRAN-1-YL;NCGC00169833-02_C15H22O9_(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside	346.126382	-2.801499999999999	negative	nihnp	pluskal_nih_12P_C2_id
ICSRGCDFFKMLJW-CWTCNKACSA-N	ICSRGCDFFKMLJW	C=C(C)C(=O)OC1C(OC(C)=O)C(C=O)=CCCC(CO)=CC2OC(=O)C(=C)C21	C=C(C)C(=O)OC1C(OC(C)=O)/C(C=O)=C\CC/C(CO)=C/C2OC(=O)C(=C)C21	NCGC00384534-01	NCGC00384534-01;NCGC00384534-01_C21H24O8_2-Propenoic acid, 2-methyl-, (6E,10Z)-5-(acetyloxy)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-yl ester	404.147118	1.3416	missing	nihnp	pluskal_nih_12P_C2_id
QISXROCIXKXUPS-OWVLCBNUSA-N	QISXROCIXKXUPS	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1c2cc(O)c(O)cc2CCN1C(C)=O	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O	Ipecoside	Ipecoside;15401-60-2;AIDS031406;CHEBI:5952;MEGxp0_001513;SCHEMBL5156171;ACon0_000909;ACon1_000420;HY-N2261;MFCD30478642;NCGC00169097-03;methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate;MS-30242;CS-0019589;C09464;Q27106940;2H-PYRAN-5-CARBOXYLIC ACID, 4-[(2-ACETYL-1,2,3,4-TETRAHYDRO-6,7-DIHYDROXY-1-ISOQUINOLINYL)METHYL]-3-ETHENYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-, METHYL ESTER, [2S-[2ALPHA,3BETA,4BETA(S*)]]-IPECOSIDE (6CI,8CI);NCGC00169097-03_C27H35NO12_Methyl (2S,3R,4S)-4-{[(1R)-2-acetyl-6,7-dihydroxy-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}-2-(beta-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate	565.215926	-1.4525399999999966	both	nihnp	pluskal_nih_12P_C2_id
IUCHKMAZAWJNBJ-DKAZIEIMSA-N	IUCHKMAZAWJNBJ	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1	NCGC00384528-01	NCGC00384528-01;(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;NCGC00384528-01_C36H56O9_Olean-12-en-28-oic acid, 3-(beta-D-glucopyranuronosyloxy)-, (3beta,5xi,9xi,18xi)-	632.392433	5.150100000000004	negative	nihnp	pluskal_nih_12P_C2_id
KCTBPFMPBFTHKQ-KNTRCKAVSA-N	KCTBPFMPBFTHKQ	CC12CCC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CC1=CCC1C2CCC2(C)C(=C3COC(=O)C3)CCC12O	CC12CCC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CC1=CCC1C2CCC2(C)/C(=C3/COC(=O)C3)CCC12O	NCGC00384532-01	NCGC00384532-01;NCGC00384532-01_C35H52O14_Carda-5,17-dienolide, 3-[(3-O-hexopyranosylhexopyranosyl)oxy]-14-hydroxy-, (17E)-	696.335706	-0.6830999999999967	both	nihnp	pluskal_nih_12P_C2_id
OZHHCUMXMKJHSM-MXAYSNPKSA-N	OZHHCUMXMKJHSM	CC=C(C)C(=O)OC1C(OC(C)=O)C23C(O)OC4(CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C	C/C=C(/C)C(=O)OC1C(OC(C)=O)C23C(O)OC4(CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C	NCGC00384533-01	NCGC00384533-01;NCGC00384533-01_C68H106O33_2-Butenoic acid, 2-methyl-, 16,22-bis(acetyloxy)-13,28-epoxy-3-[[O-hexopyranosyl-(1->2)-O-[O-pentopyranosyl-(1->2)-O--6-deoxyhexopyranosyl-(1->2)hexopyranosyl-(1->3)]hexopyranuronosyl]oxy]-28-hydroxyoleanan-21-yl ester, (2Z)-	1450.661636	-2.848799999999996	both	nihnp	pluskal_nih_12P_C2_id
QNSISMOIISIICW-URUDKTPYSA-N	QNSISMOIISIICW	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OC(CO)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	253123-52-3	253123-52-3;DTXSID001347085;253123-52-3 (name too long);NCGC00384530-01;NCGC00384530-01_C74H120O39_beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi,16alpha)-16-hydroxy-28-oxo-3-{[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy}olean-12-en-28-yl]-beta-D-glucopyranose	1632.740674	-8.183700000000044	positive	nihnp	pluskal_nih_12P_C2_id
FPQFYIAXQDXNOR-XVNBXDOJSA-N	FPQFYIAXQDXNOR	CC1CCCC(O)CCCC=Cc2c(C(=O)O1)c(O)cc(O)c2	CC1CCCC(O)CCC/C=C/c2c(C(=O)O1)c(O)cc(O)c2	Zearalenol	Zearalenol;5916-52-9;(12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one;3,4,5,6,7,8,9,10-Octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one;SCHEMBL588698;SCHEMBL588699;1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-;1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, (3S,7S,11E)-;36455-72-8;BCP11524;6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid p-lactone;NCGC00384542-01;Z56763546;(4S,8R)-8,16,18-Trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one;NCGC00384542-01_C18H24O5_1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, (11E)-	320.162374	2.33716	missing	nihnp	pluskal_nih_12P_C3_id
BWDPEGUHIBSSSY-NZMLQMEOSA-N	BWDPEGUHIBSSSY	CC1CC(O)C23COC2(CO)CCCC3C12CC(c1cocc1)OC2=O	C[C@@H]1C[C@@H](O)[C@@]23CO[C@]2(CO)CCC[C@@H]3[C@@]12C[C@@H](c1cocc1)OC2=O	MONTANIN D	MONTANIN D;MEGxp0_000539;CHEMBL2269671;ACon0_000178;ACon1_001024;NCGC00169747-01;NCGC00169747-02;(2aR,5'S,5aS,6R,7R,9R,9aR)-5'-(furan-3-yl)-9-hydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one;68670-83-7;NCGC00169747-02_C20H26O6_Spiro[furan-3(2H),6'(8'H)-[2H,3H]naphth[1,8a-b]oxet]-2-one, 5-(3-furanyl)octahydro-3'-hydroxy-9'a-(hydroxymethyl)-5'-methyl-, (2a'R,3R,3'R,5S,5'R,6a'S,9a'R)-	362.172939	2.14779	negative	nihnp	pluskal_nih_12P_C3_id
CSKKDSFETGLMSB-NRZPKYKESA-N	CSKKDSFETGLMSB	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=O	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	Secologanin	Secologanin;19351-63-4;loniceroside;(-)-Secologanin;NK7B26K93T;CHEBI:18002;methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate;METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE;tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate;NSC-640525;Loniceroside (iridoid);UNII-NK7B26K93T;SCHEMBL431171;Secologanin, analytical standard;CHEMBL1235867;DTXSID30941033;LMPR0102070002;NCGC00384550-01;MS-26429;HY-125598;CS-0092439;C01852;J-012529;Q1531155;F19BE380-C97E-46CC-89C6-F6BCAFC793EC;2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-, methyl ester, (2S,3R,4S)-;3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester;methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate;methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate;NCGC00384550-01_C17H24O10_Methyl (2S,3R,4S)-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate	388.136947	-1.7764999999999982	both	nihnp	pluskal_nih_12P_C3_id
AMOGMTLMADGEOQ-JQNOTFQJSA-N	AMOGMTLMADGEOQ	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O	C[C@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5O)C12O	NCGC00384552-01	NCGC00384552-01;NCGC00384552-01_C20H24O11_(1R,3R,6R,8S,9R,11R,12R,13S,16R)-6,9,12,17-Tetrahydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,18-trione	440.131862	-2.3986999999999967	negative	nihnp	pluskal_nih_12P_C3_id
WDMQLCVSWBENIY-QZTRPTDZSA-N	WDMQLCVSWBENIY	CC1=CC(=O)C2(OC3OC(C)C(O)C(O)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1=CC(=O)[C@]2(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	TEUCARDOSIDE	TEUCARDOSIDE;CHEBI:181828;NCGC00384555-01;(1S,4aS,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-5-one;NCGC00384555-01_C21H30O13_(1S,4aS,7aR)-4a-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-7-methyl-5-oxo-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside	490.168641	-3.598999999999997	both	nihnp	pluskal_nih_12P_C3_id
SDMFWFQLYZEILE-IJIFUICFSA-N	SDMFWFQLYZEILE	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12	NCGC00384539-01	NCGC00384539-01;NCGC00384539-01_C48H76O19_Hexopyranose, 1-O-[(3beta,5xi,9xi)-3-[(6-deoxy-4-O-hexopyranosyl-alpha-L-mannopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl]-	956.49808	0.0887000000000075	both	nihnp	pluskal_nih_12P_C3_id
YVOIYLIDBGUQGX-UHFFFAOYSA-N	YVOIYLIDBGUQGX	COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CCC43O)C2)OC(C)C1OC1OC(C)C(O)C(OC)C1O	COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CCC43O)C2)OC(C)C1OC1OC(C)C(O)C(OC)C1O	NCGC00384553-01	NCGC00384553-01;NCGC00384553-01_C47H78O20_	962.508645	-0.8885999999999883	negative	nihnp	pluskal_nih_12P_C3_id
PNFIGXHZFOIEAJ-DMWKKASYSA-N	PNFIGXHZFOIEAJ	C=CC(C)(O)CCC=C(C)C(=O)OC1C(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C2O)COC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3O)C1O	C=CC(C)(O)CC/C=C(/C)C(=O)OC1C(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C2O)COC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3O)C1O	NCGC00384543-01	NCGC00384543-01;NCGC00384543-01_C84H134O41_Pentopyranose, O--6-deoxyhexopyranosyl-(1->3)-O-pentopyranosyl-(1->3)-O-[hexopyranosyl-(1->4)]-O-pentopyranosyl-(1->4)-3-O-[(2Z)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-1-O-[16-hydroxy-28-oxo-3-[[O-pentopyranosyl-(1->3)-O-hexopyranosyl-(1->4)hexopyranosyl]oxy]olean-12-en-28-yl]-	1798.840054	-5.969300000000033	missing	nihnp	pluskal_nih_12P_C3_id
TXFYYWHRTDECTR-UHFFFAOYSA-N	TXFYYWHRTDECTR	CC1CCCC(O)CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2	CC1CCCC(O)CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2	ACon0_000616	ACon0_000616;CHEBI:181660;NCGC00384480-02;5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione;8,14,16-Trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,10-dione;NCGC00384480-02_C16H20O6_1H-2-Benzoxacyclododecin-1,9(10H)-dione, 3,4,5,6,7,8-hexahydro-7,12,14-trihydroxy-3-methyl-	308.125988	0.6553599999999999	negative	nihnp	pluskal_nih_12P_C4_id
REHZVRNVHQFBAF-YLHHEPAUSA-N	REHZVRNVHQFBAF	COc1c(O)ccc(C(CO)COC2OC(CO)C(O)C(O)C2O)c1	COc1c(O)ccc(C(CO)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	Junipediol A 8-glucoside	Junipediol A 8-glucoside;(2R,3R,4S,5S,6R)-2-[3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;188894-18-0;CHEBI:181643;NCGC00384560-01;NCGC00384560-01_C16H24O9_beta-D-Glucopyranoside, 3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl	360.142032	-2.686329999999998	negative	nihnp	pluskal_nih_12P_C4_id
NFINSJKQOBJWEB-WAQLSPKVSA-N	NFINSJKQOBJWEB	CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(N)C(=O)O)C(C)O	C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(N)C(=O)O)[C@H](C)O	CHEBI:182727	CHEBI:182727;NCGC00347677-02;2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid;NCGC00347677-02_C18H26N2O8_1,5-Dideoxy-3-C-({[2-(gamma-glutamylamino)benzyl]oxy}carbonyl)-L-arabinitol	398.168916	-1.0822199999999973	both	nihnp	pluskal_nih_12P_C4_id
LGIBRQVYYFOBSF-UHFFFAOYSA-N	LGIBRQVYYFOBSF	COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C	COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C	NCGC00347680-02_C26H34O6_Androsta-11,15-diene-14-carboxylic acid, 3,19-epoxy-15-hydroxy-4,4,8,12,16-pentamethyl-17,19-dioxo-, methyl ester	NCGC00347680-02_C26H34O6_Androsta-11,15-diene-14-carboxylic acid, 3,19-epoxy-15-hydroxy-4,4,8,12,16-pentamethyl-17,19-dioxo-, methyl ester;NCGC00347680-02;1229025-12-0;methyl 6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate	442.235539	4.291000000000004	both	nihnp	pluskal_nih_12P_C4_id
ZPEADZHVGOCGKH-YQTDNFGYSA-N	ZPEADZHVGOCGKH	COc1c(O)ccc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	Sibiricose A5	Sibiricose A5;107912-97-0;[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;3-O-Feruloylsucrose;SibiricoseA5;CHEBI:189459;DTXSID301347739;HY-N2167;NCGC00384564-01;MS-29614;CS-0019467;3-O-(3-Methoxy-4-hydroxycinnamoyl)-beta-D-fructofuranosyl alpha-D-glucopyranoside;(2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-3-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate;(2S,3S,4R,5R)-4-HYDROXY-2,5-BIS(HYDROXYMETHYL)-2-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXOLAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE;NCGC00384564-01_C22H30O14_3-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-beta-D-fructofuranosyl alpha-D-glucopyranoside	518.163556	-4.396629999999991	negative	nihnp	pluskal_nih_12P_C4_id
FYZYXYLPBWLLGI-AUOPOVQUSA-N	FYZYXYLPBWLLGI	COC(=O)C1=COC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2C(CO)=CCC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	Genipin 1-gentiobioside	"Genipin 1-gentiobioside;29307-60-6;genipin gentiobioside;genipin-1-b-D-gentiobioside;Genipin 1-beta-gentiobioside;Genipin 1-o-beta-D-gentiobioside;Genipin 1-|A-D-gentiobioside;0NI5399RDZ;methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;CHEBI:80829;GBGB;Genipin 1-beta-D-gentiobioside;UNII-0NI5399RDZ;Genipingentiobioside;Genipin-gentiobioside;Genipin 1-b-gentiobioside;Genipin 1--D-gentiobioside;Genipin 1-b-D-gentiobioside;CHEMBL504969;DTXSID50183554;GENIPIN 1-O-GENTIOBIOSIDE;HY-N2094;MFCD12031626;s3270;AKOS032946013;GENIPIN 1-.BETA.-GENTIOBIOSIDE;NCGC00347524-02;AC-34358;GENIPIN 1-.BETA.-D-GENTIOBIOSIDE;MS-30068;GENIPIN 1-O-.BETA.-D-GENTIOBIOSIDE;CS-0018599;C16965;F17696;A924149;Q27149871;""Genipin 1-gentiobioside; Genipin 1--gentiobioside; Genipin gentiobioside"";CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-1,4A,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S,4AS,7AS)-;Cyclopenta(c)pyran-4-carboxylic acid, 1-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1R-(1alpha,4aalpha,7aalpha))-;Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;NCGC00347524-02_C23H34O15_Cyclopenta[c]pyran-4-carboxylic acid, 1-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-"	550.18977	-4.40489999999999	both	nihnp	pluskal_nih_12P_C4_id
YXSQSVWHKZZWDD-UHFFFAOYSA-N	YXSQSVWHKZZWDD	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	Suavissimoside R1	Suavissimoside R1;95645-51-5;MEGxp0_000350;ACon1_001057;NCGC00169718-01;NCGC00169718-03;FT-0775930;NCGC00169718-03_C36H56O12_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi)-2,3,19,24-tetrahydroxy-24,28-dioxours-12-en-28-yl]-	680.377177	1.4983999999999995	negative	nihnp	pluskal_nih_12P_C4_id
MLCMEHUPTMULKN-WVYTWZGNSA-N	MLCMEHUPTMULKN	COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)C(=C(O)C34C)C6=O)C(O)C2(C)O)c(C)c1	COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1	NCGC00347499-02_C50H65NO13_(7E,11E)-17-({4,6-Dideoxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)amino]-3-C-methylhexopyranosyl}oxy)-27-hydroxy-3,6,8,12,14,20,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0~1,6~.0~13,22~.0~16,21~]heptacosa-4,7,11,14,24(27)-pentaene-4-carboxylic acid	NCGC00347499-02_C50H65NO13_(7E,11E)-17-({4,6-Dideoxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)amino]-3-C-methylhexopyranosyl}oxy)-27-hydroxy-3,6,8,12,14,20,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0~1,6~.0~13,22~.0~16,21~]heptacosa-4,7,11,14,24(27)-pentaene-4-carboxylic acid	887.445591	5.680280000000006	both	nihnp	pluskal_nih_12P_C4_id
URJSQVJWZNGFOL-UHFFFAOYSA-N	URJSQVJWZNGFOL	CC(NC(=O)c1ccccc1N)C(=O)O	CC(NC(=O)c1ccccc1N)C(=O)O	2-[(2-aminobenzoyl)amino]propanoic acid	2-[(2-aminobenzoyl)amino]propanoic acid;10167-31-4;SCHEMBL23440037;CHEBI:182145;DTXSID401347813;AKOS010462795;NCGC00384567-01;NCGC00384567-01_C10H12N2O3_N-(2-Aminobenzoyl)alanine	208.084792	0.0363799999999999	negative	nihnp	pluskal_nih_12P_C5_id
WEWBWVMTOYUPHH-GXUZYPEDSA-N	WEWBWVMTOYUPHH	CCC(C)(C#N)OC1OC(CO)C(O)C(O)C1O	CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(2RS)-Lotaustralin	(2RS)-Lotaustralin;1973415-50-7;2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile;(R)-Lotaustralin;2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile;Methyl linamarin;HY-N5079;YDD41550;Lotaustralin, >=95% (LC/MS-ELSD);NCGC00384570-01;CS-0032311;E88676;2(beta-d-glucopyranosyloxy) 2-methylbutyronitrile;2-(beta-D-Glucopyranosyloxy)-2-methylbutyronitrile;W-203015;2-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)butanenitrile;NCGC00384570-01_C11H19NO6_Butanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-	261.121237	-1.5048200000000007	negative	nihnp	pluskal_nih_12P_C5_id
FFDNVMGPKVVVOG-UHFFFAOYSA-N	FFDNVMGPKVVVOG	CC1(C)CCCC2(C)C3=C(C(=O)OC3O)C(O)CC12	CC1(C)CCCC2(C)C3=C(C(=O)OC3O)C(O)CC12	Fuegin	Fuegin;NCGC00384569-01;1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one;NCGC00384569-01_C15H22O4_Naphtho[1,2-c]furan-3(1H)-one, 4,5,5a,6,7,8,9,9a-octahydro-1,4-dihydroxy-6,6,9a-trimethyl-	266.151809	1.7553999999999998	negative	nihnp	pluskal_nih_12P_C5_id
HITLMPHPGUZLGI-UHFFFAOYSA-N	HITLMPHPGUZLGI	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O	ent-kauran-17,19-dioic acid	ent-kauran-17,19-dioic acid;60761-79-7;5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-dicarboxylic acid;NSC83438;ent-kaurane-17,19-dioic acid;dimethyl[?]dicarboxylic acid;Kaurane-17,18-dioic acid;NCIOpen2_009186;CHEBI:181544;BCP28856;NCGC00384568-01;NCGC00384568-01_C20H30O4_Kaurane-17,18-dioic acid	334.214409	4.184700000000003	missing	nihnp	pluskal_nih_12P_C5_id
OGHYZHNTIINXEO-OKOZLQSHSA-N	OGHYZHNTIINXEO	CC1=CC(=O)C(O)C2(C)C1CC(=O)C1(C)C3C(=O)OC(C3C)C(O)C12	CC1=CC(=O)[C@@H](O)[C@]2(C)C3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)C[C@@H]12	NCGC00384574-01	NCGC00384574-01;NCGC00384574-01_C19H24O6_2,5-Methanonaphth[1,2-d]oxepin-4,6,10(2H)-trione, 1,5,5a,7,7a,11,11a,11b-octahydro-1,11-dihydroxy-5a,8,11a,12-tetramethyl-, (1R,2R,5S,5aR,7aS,11S,11aS,12R)-	348.157288	0.6462999999999997	positive	nihnp	pluskal_nih_12P_C5_id
UXSACQOOWZMGSE-RWORTQBESA-N	UXSACQOOWZMGSE	O=C(OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12)c1ccc(O)cc1	O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1	Catalposide	Catalposide;6736-85-2;CHEMBL2332354;7KD7K3964H;Hydroxybenzoyl catalpol;EINECS 229-789-1;UNII-7KD7K3964H;CATALPOSIDE [MI];SCHEMBL419598;(HYDROXYBENZOYL)CATALPOL;DTXSID30986621;HY-N3552;CATALPOL 6-P-HYDROXYBENZOATE;BDBM50429458;AKOS032962388;NCGC00347848-02;1a(S)alpha,1bbeta,2beta,5abeta,6beta,6aalpha-Hexahydro-6-((4-hydroxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl beta-D-glucopyranoside;beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-;MS-28964;CS-0023820;Benzeneacetonitrile, .alpha.-bromo-4-chloro-;E88694;.BETA.-D-GLUCOPYRANOSIDE, (1AS,1BS,2S,5AR,6S,6AS)-1A,1B,2,5A,6,6A-HEXAHYDRO-6-((4-HYDROXYBENZOYL)OXY)-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL;NCGC00347848-02_C22H26O12_Benzoic acid, 4-hydroxy-, (1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester	482.142426	-2.537119999999997	both	nihnp	pluskal_nih_12P_C5_id
DQTBTFHCLVMGBP-WXUDOLSOSA-N	DQTBTFHCLVMGBP	O=C(C=Cc1ccc(O)cc1)OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12	O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	CHEMBL1080020	CHEMBL1080020;NCGC00384573-01;NCGC00384573-01_C24H28O11_2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxycyclopenta[c]pyran-7-yl]methyl ester, (2E)-	492.163162	-1.34872	both	nihnp	pluskal_nih_12P_C5_id
PHHIEOZUONPPQY-AIVHQYJCSA-N	PHHIEOZUONPPQY	COc1c(OC2OC(C)C(O)C(O)C2O)ccc(C2Oc3c(cc(CCCO)cc3O)C2CO)c1	COc1c(O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)ccc(C2Oc3c(cc(CCCO)cc3O)C2CO)c1	MEGxp0_000243	MEGxp0_000243;ACon0_001015;NCGC00384572-01;(2R,3S,4S,5S,6R)-2-[4-[7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol;NCGC00384572-01_C25H32O10_alpha-D-Mannopyranoside, 4-[2,3-dihydro-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2-benzofuranyl]-2-methoxyphenyl 6-deoxy-	492.199547	-1.272169999999998	missing	nihnp	pluskal_nih_12P_C5_id
NPAQHLFPEOMKAL-UXXRCYHCSA-N	NPAQHLFPEOMKAL	O=C(CCOC1OC(CO)C(O)C(O)C1O)c1ccc(O)cc1	O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one	1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one;53170-92-6;MEGxp0_001979;ACon1_000010;CHEBI:141404;DTXSID801346786;NCGC00168877-01;NCGC00168877-02;BRD-K58338505-001-01-8;3-(4-hydroxyphenyl)-3-oxopropyl beta-D-glucopyranoside;beta-(beta-D-Glucopyranosyloxy)-4'-hydroxypropiophenone;3-(4-Hydroxyphenyl)-3-oxopropyl beta-D-glucopyranoside, >=95% (LC/MS-ELSD);NCGC00168877-02_C15H20O8_3-(4-Hydroxyphenyl)-3-oxopropyl beta-D-glucopyranoside	328.115818	-1.73562	both	nihnp	pluskal_nih_12P_C6_id
YEMMVDQCVABATJ-NNLGHBTGSA-N	YEMMVDQCVABATJ	C=C1CC(O)C(O)C2(C)C1C(O)C1OC(=O)C3C(C)C(O)C(O)C2C13C	C=C1C[C@H](O)[C@@H](O)[C@@]2(C)C1[C@@H](O)[C@H]1OC(=O)C3[C@@H](C)[C@@H](O)[C@H](O)C2[C@]31C	Longilactone, delta-4(18)-Isomer, 2alpha-alcoho	Longilactone, delta-4(18)-Isomer, 2alpha-alcoho;149155-28-2;NCGC00384575-01;NCGC00384575-01_C19H28O7_4H-Phenanthro[10,1-bc]furan-4-one, tetradecahydro-1,2,6,9,10-pentahydroxy-3,10a,10c-trimethyl-7-methylene-, (1S,2R,3R,5aS,6R,9S,10S,10aS,10cR)-	368.183503	-0.7993000000000003	negative	nihnp	pluskal_nih_12P_C6_id
ALJXWCROGAMOBL-YQRKRCAISA-N	ALJXWCROGAMOBL	C=C1C(=O)OC2C=C(COC(C)=O)CCC=C(C=O)CC(OC(=O)C(C)CC)C12	C=C1C(=O)OC2/C=C(\COC(C)=O)CCC=C(C=O)CC(OC(=O)C(C)CC)C12	NCGC00384580-01_C22H28O7_(10Z)-10-(Acetoxymethyl)-6-formyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate	NCGC00384580-01_C22H28O7_(10Z)-10-(Acetoxymethyl)-6-formyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate	404.183503	2.8408000000000007	positive	nihnp	pluskal_nih_12P_C6_id
SLDSEAYVUCFJOD-KPJLOLHXSA-N	SLDSEAYVUCFJOD	C=C1C(=O)OC2C=C(COC(C)=O)CCC=C(C=O)CC(OC(=O)CC(C)C)C12	C=C1C(=O)OC2/C=C(\COC(C)=O)CC/C=C(\C=O)CC(OC(=O)CC(C)C)C12	NCGC00384581-01	NCGC00384581-01;NCGC00384581-01_C22H28O7_(10Z)-10-(Acetoxymethyl)-6-formyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3-methylbutanoate	404.183503	2.8408000000000007	positive	nihnp	pluskal_nih_12P_C6_id
QJVVGCSWIOLQDG-PROUKMOUSA-N	QJVVGCSWIOLQDG	CC(CCc1ccc(O)cc1)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	MEGxp0_000342	MEGxp0_000342;ACon1_000557;NCGC00168965-01;NCGC00168965-02;BRD-A25705184-001-01-8;(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol;NCGC00168965-02_C21H32O11_beta-D-Glucopyranoside, 3-(4-hydroxyphenyl)-1-methylpropyl 6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-	460.194462	-2.522419999999997	both	nihnp	pluskal_nih_12P_C6_id
HDDNZVWBRRAOGK-YEVDJMIFSA-N	HDDNZVWBRRAOGK	COC12CC3C(C(C)C1=CC(=O)O2)C(O)C(OC(C)=O)C1C(C)(COC(C)=O)CCCC31C	CO[C@@]12CC3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)C(OC(C)=O)C1[C@](C)(COC(C)=O)CCC[C@]31C	[(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate	[(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate;CHEBI:182329;799269-22-0;[(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-][1]benzouran-4-yl]methyl acetate;NCGC00384583-01_C25H36O8_[(4R,5S,6R,6aS,7R,10aR,11bR)-5-Acetoxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-4-yl]methyl acetate	464.241018	2.7665000000000006	missing	nihnp	pluskal_nih_12P_C6_id
APZDDWSEXQOLKA-DHDCSXOGSA-N	APZDDWSEXQOLKA	C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CCC(C)=CCOC(=O)CC(=O)O	C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O	CHEBI:181510	CHEBI:181510;NCGC00384582-01;NCGC00384582-01_C29H46O11_;3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid	570.304012	1.2953999999999997	both	nihnp	pluskal_nih_12P_C6_id
JLMGCBFIPZDHLZ-JKHMXVTDSA-N	JLMGCBFIPZDHLZ	OCC1(O)COC(OCC2OC(OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)C(O)C(O)C2O)C1O	OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	Aceroside VIII	Aceroside VIII;104109-46-8;(2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol;NCGC00347403-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside;DTXSID501347628;NCGC00347403-02	594.267627	-0.9408399999999985	both	nihnp	pluskal_nih_12P_C6_id
QPBNFQKLPIXNFL-UHFFFAOYSA-N	QPBNFQKLPIXNFL	CC1CCCC(O)CC(=O)c2c(cc(O)cc2O)CC(=O)O1	CC1CCCC(O)CC(=O)c2c(cc(O)cc2O)CC(=O)O1	CHEBI:181967	CHEBI:181967;NCGC00384588-01;9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione;NCGC00384588-01_C16H20O6_2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-8,11,13-trihydroxy-4-methyl-	308.125988	0.6553599999999997	negative	nihnp	pluskal_nih_12P_C7_id
XNPVHIQPSAZTLC-APZTZJSISA-N	XNPVHIQPSAZTLC	COC1c2cc(C(C)C)c(O)c(O)c2C23CCCC(C)(C)C2C1OC3=O	CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O	MEGxp0_000120	MEGxp0_000120;ACon1_001725;CHEBI:182911;NCGC00180203-01;NCGC00180203-02;dihydroxy-isopropyl-methoxy-dimethyl-[?]one;(1R,8S,9S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one;NCGC00180203-02_C21H28O5_(5xi,6beta,7alpha)-11,12-Dihydroxy-7-methoxy-6,20-epoxyabieta-8,11,13-trien-20-one	360.193674	2.8228500000000007	both	nihnp	pluskal_nih_12P_C7_id
SWYRVCGNMNAFEK-CLCVOTHJSA-N	SWYRVCGNMNAFEK	CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)OC1OC(CO)C(O)C(O)C1O	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3,5,5-Trimethyl-4beta-hydroxy-4-[3-(beta-D-glucopyranosyloxy)-1-butenyl]-2-cyclohexene-1-one	3,5,5-Trimethyl-4beta-hydroxy-4-[3-(beta-D-glucopyranosyloxy)-1-butenyl]-2-cyclohexene-1-one;MEGxp0_000025;MEGxp0_000524;ACon1_000653;CHEBI:139452;NCGC00169491-01;NCGC00169491-03;BRD-A05420786-001-01-0;(4S)-4-Hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one;NCGC00169491-03_C19H30O8_2-Cyclohexen-1-one, 4-[(1E)-3-(beta-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-3,5,5-trimethyl-, (4S)-	386.194068	-0.5759999999999996	both	nihnp	pluskal_nih_12P_C7_id
YGCYRQKJYWQXHG-RDNQFMDVSA-N	YGCYRQKJYWQXHG	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O	C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O	Neoandrographolide	Neoandrographolide;27215-14-1;Neoandrographiside;(-)-neoandrographolide;XBY0Z806J2;3-(2-((1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylene-5-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)decahydronaphthalen-1-yl)ethyl)furan-2(5H)-one;UNII-XBY0Z806J2;CHEMBL480853;MEGxp0_000981;SCHEMBL2225354;ACon1_000667;DTXSID80904895;4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one;HY-N0721;MFCD07779130;s9157;AKOS030526126;Neoandrographolide, analytical standard;CCG-269552;CS-3656;NCGC00169477-01;NCGC00169477-02;AS-56986;W-202147;BRD-K66516195-001-01-4;Q27293767;NEOANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC];2(5H)-FURANONE, 3-(2-((1R,4AS,5R,8AS)-5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYL)-;2(5H)-FURANONE, 3-(2-(5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYL)-, (1R-(1.ALPHA.,4A.BETA.,5.ALPHA.,8A.ALPHA.))-;2(5H)-Furanone, 3-(2-(5-((beta-D-glucopyranosyloxy)methyl)decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-, (1R-(1alpha,4abeta,5alpha,8aalpha))-;3-[2-[(4aS,5R,8aS)-5,8a-Dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5H-furan-2-one;5.BETA.,9.BETA.H,10.ALPHA.-LABDA-8(20),13-DIEN-16-OIC ACID, 18-(GLUCOSYLOXY)-15-HYDROXY-, .GAMMA.-LACTONE;NCGC00169477-02_C26H40O8_2(5H)-Furanone, 3-[2-[(1R,4aS,5R,8aS)-5-[(beta-D-glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-	480.272318	1.8451999999999995	negative	nihnp	pluskal_nih_12P_C7_id
IDQVFXZQPGAVAM-LWWFSHPVSA-N	IDQVFXZQPGAVAM	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1	MEGxp0_001156	MEGxp0_001156;ACon1_002286;NCGC00169988-01;NCGC00169988-02;BRD-A72729571-001-01-1;(4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00169988-02_C30H48O6_Olean-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2alpha,3beta,5xi,6beta,9xi)-	504.345089	4.147600000000004	negative	nihnp	pluskal_nih_12P_C7_id
ARNBRPDSKOETGW-BWRWHWAYSA-N	ARNBRPDSKOETGW	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1	Dianchinenoside B, >=95% (LC/MS-ELSD)	Dianchinenoside B, >=95% (LC/MS-ELSD);151466-56-7;(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid;NCGC00384587-01;NCGC00384587-01_C41H64O15_1-O-[(3beta,5xi,9xi,16alpha)-16,23-Dihydroxy-23,28-dioxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-beta-D-glucopyranose	796.424521	0.9909000000000036	both	nihnp	pluskal_nih_12P_C7_id
YURJSTAIMNSZAE-ILDRPQKSSA-N	YURJSTAIMNSZAE	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	NCGC00384586-01	NCGC00384586-01;NCGC00384586-01_C42H72O14_beta-D-Glucopyranoside, (3beta,5xi,6alpha,9xi,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl	800.492207	1.1198000000000017	both	nihnp	pluskal_nih_12P_C7_id
MYCAPWDAUWJBMG-SENYXOIMSA-N	MYCAPWDAUWJBMG	CC1OC(OC2C(CO)OC(OC3C(OC4CCC5(C)C(=CCC6C5CCC5(C)C6CC6OC7(CCC(C)(COC8OC(CO)C(O)C(O)C8O)O7)C(C)C65)C4)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	NCGC00384584-01	NCGC00384584-01;NCGC00384584-01_C51H82O23_(3beta,9xi,22S,25S)-26-(beta-D-Glucopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	1062.524689	-2.846799999999987	both	nihnp	pluskal_nih_12P_C7_id
BITFKDUCQOBZDL-POHAHGRESA-N	BITFKDUCQOBZDL	C=C1CC2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)CC2(C)OC1=CC2=O	C=C1CC2OC(=O)C(=C)C2C(OC(=O)/C(C)=C\C)CC2(C)OC1=CC2=O	NCGC00384607-01	NCGC00384607-01;11-METHYL-2,7-DIMETHYLIDENE-6,12-DIOXO-5,14-DIOXATRICYCLO[9.2.1.0?,?]TETRADEC-1(13)-EN-9-YL (2Z)-2-METHYLBUT-2-ENOATE;NCGC00384607-01_C20H22O6_11-Methyl-2,7-bis(methylene)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradec-1(13)-en-9-yl (2Z)-2-methyl-2-butenoate	358.141638	2.554100000000001	missing	nihnp	pluskal_nih_12P_C8_id
CHQMIQBQLGDCJJ-AAGTZVQDSA-N	CHQMIQBQLGDCJJ	CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)CC(C)=CCC12C	CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=CC[C@@]12C	DE-17	DE-17;NCGC00347654-02;8-Daucene-2,4,6-triol, O-(4-Hydroxybenzoyl), 2-Ac;[(1S,3R,3aS,4S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate;NCGC00347654-02_C24H32O6_(1S,3R,3aS,4S,8aR)-1-Acetoxy-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 4-hydroxybenzoate	416.219889	3.4855800000000023	negative	nihnp	pluskal_nih_12P_C8_id
FIOZUJXSEZUYCS-MTSAZYMTSA-N	FIOZUJXSEZUYCS	CC(C)CC(=O)OCC1(O)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3	CC(C)CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	CHEMBL4847033	CHEMBL4847033;NCGC00384613-01;256526-12-2;NCGC00384613-01_C25H40O5_(5beta,8alpha,9beta,10alpha,13alpha,16beta)-16-Hydroxy-17-[(3-methylbutanoyl)oxy]kauran-18-oic acid	420.287574	4.804300000000004	missing	nihnp	pluskal_nih_12P_C8_id
RFFYIBOJHUSIGD-PHDUQKSESA-N	RFFYIBOJHUSIGD	CC(C)=CCCC(C)=CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol;CHEBI:183013;120163-17-9;NCGC00384602-01;Geraniol 6-O-beta-D-apiofuranosyl-beta-D-glucoside;3,7-Dimethyl-2,6-octadienyl 6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranoside;(2E)-3,7-Dimethyl-2,6-octadien-1-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside;156196-85-9;NCGC00384602-01_C21H36O10_(2E)-3,7-Dimethyl-2,6-octadien-1-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	448.230847	-1.0394999999999983	both	nihnp	pluskal_nih_12P_C8_id
AKFIXMYXISUTAF-CKNBLZQJSA-N	AKFIXMYXISUTAF	CC=C(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC	C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)C3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC	[(1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate	[(1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate;NCGC00384598-01_C30H42O8_(1bS,4aR,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methyl-2-butenoate;CHEBI:182074;NCGC00384598-01	530.287968	3.044200000000001	both	nihnp	pluskal_nih_12P_C8_id
YPUPRVWRYDPGCW-IDBRQATOSA-N	YPUPRVWRYDPGCW	CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1	CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1	Monactin	Monactin;7182-54-9;(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5-Ethyl-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone;MLS003559974;CHEMBL2361391;NCGC00384608-01;SMR001628009;Monactin (NCGC00384608-01_C41H66O12);NCGC00384608-01_C41H66O12_4,13,22,31,37,38,39,40-Octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone, 5-ethyl-2,11,14,20,23,29,32-heptamethyl-, (1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-	750.455428	6.412100000000007	positive	nihnp	pluskal_nih_12P_C8_id
QOMBXPYXWGTFNR-CGLXOKCSSA-N	QOMBXPYXWGTFNR	CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C	CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C	NCGC00384601-01	NCGC00384601-01;NCGC00384601-01_C42H70O12_(3beta,6alpha,9xi,12beta,20Z)-3,12-Dihydroxydammara-20(22),24-dien-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	766.486728	2.9526000000000003	negative	nihnp	pluskal_nih_12P_C8_id
HRDMCVCODUFPBQ-YULPUZKJSA-N	HRDMCVCODUFPBQ	CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	110064-54-5	110064-54-5;NCGC00384610-01_C48H76O18_Olean-12-en-28-oic acid, 3-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->3)-O-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranuronosyl]oxy]-, (3beta,5xi,9xi,18xi)-;DTXSID901347644;110064-54-5 (name too long);NCGC00384610-01;(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid	940.503166	1.8261000000000045	both	nihnp	pluskal_nih_12P_C8_id
SFNQVDIXXKZSCB-BTQDYEIMSA-N	SFNQVDIXXKZSCB	C=C(C)C1(O)CC2(C)C(=CC1=O)CCC(O)C2C	C=C(C)[C@@]1(O)C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C	(3R)-4alpha,4aalpha-Dimethyl-3beta,6beta-dihydroxy-1,2,3,4,4a,5,6,7-octahydro-6alpha-isopropenylnaphthalen-7-one	(3R)-4alpha,4aalpha-Dimethyl-3beta,6beta-dihydroxy-1,2,3,4,4a,5,6,7-octahydro-6alpha-isopropenylnaphthalen-7-one;(3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one;129602-11-5;CHEBI:182247;NCGC00384621-01;NCGC00384621-01_C15H22O3_2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-3,6-dihydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (3S,4aR,5R,6R)-	250.156895	1.9899	missing	nihnp	pluskal_nih_12P_C9_id
PBILEZBWIBJOSA-UMSLJHCASA-N	PBILEZBWIBJOSA	COc1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc(C(C)=O)c1	COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1	NCGC00384614-01	NCGC00384614-01;NCGC00384614-01_C20H28O12_4-Acetyl-2-methoxyphenyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	460.158076	-3.439729999999994	both	nihnp	pluskal_nih_12P_C9_id
FTAAFHHJONDBNZ-XGMCOULJSA-N	FTAAFHHJONDBNZ	C=C(CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4C(O)CC32C)O1)COC1OC(CO)C(O)C(O)C1O	C=C(CCC1=C(C)[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)C4[C@H](O)C[C@@]32C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00384618-01	NCGC00384618-01;NCGC00384618-01_C33H50O10_(1beta,3beta,9xi,11alpha,14xi)-1,3,11-Trihydroxyfurosta-5,20(22),25-trien-27-yl beta-D-glucopyranoside	606.340398	1.303499999999999	both	nihnp	pluskal_nih_12P_C9_id
AKTRFOPOAKDICT-GHHIWPQQSA-N	AKTRFOPOAKDICT	CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12	CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12	Kanokoside D	Kanokoside D;64703-88-4;beta-D-Glucopyranoside, [(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl 6-O-beta-D-glucopyranosyl-;CHEBI:81084;DTXSID301099114;NCGC00384617-01;C17431;Q27155042;NCGC00384617-01_C27H44O16_(1S,4aS,6S,7R,7aS)-4-({[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate	624.262935	-3.937899999999991	both	nihnp	pluskal_nih_12P_C9_id
REUGOQDHLPXDSB-JEZMLUOZSA-N	REUGOQDHLPXDSB	CCC(C)C(=O)OC1C(OC(=O)c2cocc2)CC(C)(O)C23OC(C)(C)C(CC(OC(=O)c4cocc4)C12COC(C)=O)C3OC(C)=O	CCC(C)C(=O)O[C@H]1[C@@H](OC(=O)c2cocc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4cocc4)[C@]12COC(C)=O)[C@H]3OC(C)=O	CHEMBL4545688	CHEMBL4545688;NCGC00384622-01;NCGC00384622-01_C34H42O14_(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-5-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,7-diyl di(3-furoate)	674.257456	3.675480000000003	missing	nihnp	pluskal_nih_12P_C9_id
LYENYJFQVIXEAI-GIVVQHCESA-N	LYENYJFQVIXEAI	COc1cccc(C)c1C(=O)OC1CC(OC2C(O)CC(OC3CCCC4C3C=CC3CCCCC=CC5C=C(C(=O)O)C(C)CC56OC(=O)C(=C6O)OC(=O)C34C)OC2C)OC(C)C1O	COc1cccc(C)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3CCC[C@H]4[C@H]3C=C[C@@H]3CCCC/C=C/[C@H]5C=C(C(=O)O)[C@@H](C)C[C@@]56OC(=O)C(=C6O)OC(=O)[C@@]34C)O[C@@H]2C)O[C@H](C)[C@H]1O	NCGC00386109-01	NCGC00386109-01;NCGC00386109-01_C50H64O16_	920.419436	5.733390000000006	both	nihnp	pluskal_nih_12P_C9_id
SBLHVFBFTNNATA-UEHPQYKNSA-N	SBLHVFBFTNNATA	CC=C(C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6OC(C)C(OC7CC(OC)C(OC8OC(CO)C(O)C(O)C8O)C(C)O7)C(OC)C6O)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C	Hoodigoside G	Hoodigoside G;NCGC00384620-01;946409-69-4;NCGC00384620-01_C60H96O23_(3beta,9xi,12beta,14beta)-3-{[beta-D-Glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate	1184.634239	3.053500000000012	both	nihnp	pluskal_nih_12P_C9_id
YOWOYOKDOHEOJW-WWYOAVRZSA-N	YOWOYOKDOHEOJW	C=CC(C)(O)CCC=C(C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C1OC1OC(C)C(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O	C=CC(C)(O)CC/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1OC1OC(C)C(O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C(O)C1O	NCGC00384619-01	NCGC00384619-01;230302-68-8;NCGC00384619-01_C78H124O35_beta-D-Glucopyranose, O-beta-D-xylopyranosyl-(1->3)-O-beta-D-xylopyranosyl-(1->4)-O--6-deoxyhexopyranosyl-(1->2)-3-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-1-O-[(3beta,5xi,9xi,18xi)-28-oxo-3-[[O-beta-D-xylopyranosyl-(1->2)-O-alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy]olean-12-en-28-yl]-	1620.792316	-2.764300000000001	positive	nihnp	pluskal_nih_12P_C9_id
VBBXZFLAYWAXSK-HYJCDKNOSA-N	VBBXZFLAYWAXSK	CC(=O)OC1CC(C)=C2C(C=C(C)C(=O)O)CCC(C)C21	CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\C)C(=O)O	Acetoxyvalerenic Acid	Acetoxyvalerenic Acid;84638-55-1;81397-67-3;2-Propenoic acid,3-[(1R,4S,7R,7aR)-1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-;Acetoxy valerenic acid;MEGxp0_001456;CHEMBL1401208;DTXSID3033145;ACon1_000243;HY-N9414;NCGC00091920-01;NCGC00091920-02;NCGC00091920-03;(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;Acetoxyvalerenic acid, analytical standard;CS-0160186;BRD-K09314214-001-01-1;(2E)-3-[(1R,4S,7R,7aR)-1-acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid;NCGC00091920-03_C17H24O4_2-Propenoic acid, 3-[(1R,4S,7R,7aR)-1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-	292.167459	3.331500000000002	missing	nihnp	pluskal_nih_12P_C10_id
SRUILBLGVMJFPG-YDROHTJRSA-N	SRUILBLGVMJFPG	CCC(C)C=C(C)C=CC(=O)Cc1cc(O)c(C)c(O)c1C=O	CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O	MLS000876955	MLS000876955;SMR000440627;6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde;MEGxm0_000197;CHEMBL1456313;SCHEMBL15144302;ACon0_000530;ACon1_000428;BDBM72720;CHEBI:155861;cid_16745396;HMS2269A10;NCGC00169089-01;NCGC00169089-04;BRD-K23196964-001-01-6;2,4-Dihydroxy-3-methyl-6-[(3E,5E,7S)-2-oxo-5,7-dimethyl-3,5-nonadienyl]benzaldehyde;2,4-dihydroxy-6-[(3E,5E,7S)-2-keto-5,7-dimethyl-nona-3,5-dienyl]-3-methyl-benzaldehyde;2,4-Dihyroxy-6-(5,7-dimethyl-2-oxo-trans-3-trans-5-nonadinenyl)-3-methylbenzaldehydede;6-[(3E,5E,7S)-5,7-dimethyl-2-oxo-nona-3,5-dienyl]-2,4-dihydroxy-3-methyl-benzaldehyde;6-[(3E,5E,7S)-5,7-dimethyl-2-oxidanylidene-nona-3,5-dienyl]-3-methyl-2,4-bis(oxidanyl)benzaldehyde;NCGC00169089-04_C19H24O4_Benzaldehyde, 6-[(3E,5E,7S)-5,7-dimethyl-2-oxo-3,5-nonadien-1-yl]-2,4-dihydroxy-3-methyl-	316.167459	2.789970000000001	both	nihnp	pluskal_nih_12P_C10_id
BUKBJIBZOCTYLQ-UQTFRHSQSA-N	BUKBJIBZOCTYLQ	C=CC(C)(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	NCGC00384625-01	NCGC00384625-01;1,1-Dimethyl-2-propenyl 6-O-[[(2R)-3alpha,4alpha-dihydroxy-4-(hydroxymethyl)tetrahydrofuran]-2beta-yl]-beta-D-glucopyranoside;NCGC00384625-01_C16H28O10_2-Methyl-3-buten-2-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	380.168247	-2.7675999999999967	negative	nihnp	pluskal_nih_12P_C10_id
LLEMMFPELBNINR-SKYGPZSASA-N	LLEMMFPELBNINR	OCC1OC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Benzyl gentiobioside	Benzyl gentiobioside;56775-64-5;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol;SCHEMBL1239248;DTXSID40904199;CHEBI:169528;NCGC00384629-01;Benzyl 6-O-beta-D-glucopyranosyl beta-D-glucopyranoside;beta-D-Glucopyranoside, phenylmethyl 6-O-beta-D-glucopyranosyl-;NCGC00384629-01_C19H28O11_Benzyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	432.163162	-3.2274099999999977	both	nihnp	pluskal_nih_12P_C10_id
HFGSQOYIOKBQOW-WZSFHCERSA-N	HFGSQOYIOKBQOW	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]12	NCGC00384631-01	NCGC00384631-01;NCGC00384631-01_C30H48O4_(2alpha,3beta,5xi,9xi)-2,3-Dihydroxyurs-12-en-28-oic acid	472.35526	6.060300000000009	missing	nihnp	pluskal_nih_12P_C10_id
FILAAKXJIYRSAW-IIQYZKLLSA-N	FILAAKXJIYRSAW	CC(=O)OCC12C(OC(=O)c3cocc3)CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(OC(=O)c1cocc1)C2OC(=O)c1cocc1	CC(=O)OC[C@]12[C@@H](OC(=O)c3cocc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1cocc1)[C@@H]2OC(=O)c1cocc1	NCGC00384623-01	NCGC00384623-01;NCGC00384623-01_C34H36O15_(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,5,7-triyl tri(3-furoate)	684.20542	3.4814700000000025	missing	nihnp	pluskal_nih_12P_C10_id
FHIREUBIEIPPMC-RVFDZQFKSA-N	FHIREUBIEIPPMC	COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)OC(C)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00384630-01	NCGC00384630-01;NCGC00384630-01_C36H54O14_Card-20(22)-enolide, 3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3beta,5beta)-	710.351356	0.2575000000000039	both	nihnp	pluskal_nih_12P_C10_id
CBIMCRGYNDQVSY-POBJEPLCSA-N	CBIMCRGYNDQVSY	CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(O)C2O)C1OC1OCC(O)(CO)C1O	CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C	NCGC00384624-01	NCGC00384624-01;NCGC00384624-01_C55H84O25_4-O-Acetyl-6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2beta,3beta,5xi,9xi)-3-(beta-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose	1144.530168	-0.6407999999999809	both	nihnp	pluskal_nih_12P_C10_id
QTSQCCVLTMKKDP-SFDCQRBFSA-N	QTSQCCVLTMKKDP	C=C(C(=O)O)C1CCC2(C)CCCC(=C)C2C1O	C=C1CCC[C@]2(C)CC[C@@H](C(=C)C(=O)O)[C@H](O)[C@@H]12	CHEBI:182783	CHEBI:182783;DTXSID901335930;NCGC00384653-01;2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid;2-Naphthaleneacetic acid, decahydro-1-hydroxy-4a-methyl-.alpha.,8-bis(methylene)-, [1S-(1.alpha.,2.beta.,4a.beta.,8a.alpha.)]-;NCGC00384653-01_C15H22O3_2-[(1S,2S,4aR,8aS)-1-Hydroxy-4a-methyl-8-methylenedecahydro-2-naphthalenyl]acrylic acid	250.156895	2.760700000000001	negative	nihnp	pluskal_nih_12P_C11_id
LSGOTAXPWMCUCK-UHFFFAOYSA-N	LSGOTAXPWMCUCK	O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12	O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12	Cyclo(Tyr-Pro)	Cyclo(Tyr-Pro);5654-84-2;3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;3-(4-Hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;NSC646120;cyclo(tyrosyl-prolyl);MEGxm0_000419;SCHEMBL4320879;CHEMBL1980823;CHEBI:176817;DTXSID601157236;AKOS015954954;NSC-646120;NCGC00384639-01;NCI60_015871;SR-01000089494;SR-01000089494-1;3-(4-Hydroxybenzyl)octahydropyrrolo[1,2-a]pyrazine-1,4-dione;Hexahydro-3-[(4-hydroxyphenyl)methyl]pyrrolo[1,2-a]pyrazine-1,4-dione;NCGC00384639-01_C14H16N2O3_Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-[(4-hydroxyphenyl)methyl]-	260.116092	-0.0930200000000003	missing	nihnp	pluskal_nih_12P_C11_id
YTXIGTCAQNODGD-UJPOAAIJSA-N	YTXIGTCAQNODGD	Cc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1	Cc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	Orcinol glucoside	Orcinol glucoside;Sakakin;SCHEMBL2997824;CHEMBL2425246;orcinol-O-beta-d-glucopyranoside;CHEBI:182737;HY-N0008;AKOS037514763;Sakakin, >=95% (LC/MS-ELSD);NCGC00384645-01;CS-0007089;beta-D-Glucopyranoside, 3-hydroxy-5-methylphenyl;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol;NCGC00384645-01_C13H18O7_3-Hydroxy-5-methylphenyl beta-D-glucopyranoside	286.105253	-2.10021	negative	nihnp	pluskal_nih_12P_C11_id
JFQBNOIJWROZGE-YSNLAMCCSA-N	JFQBNOIJWROZGE	C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)=CC(=O)O	C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O	MEGxp0_001356	MEGxp0_001356;CHEBI:181058;NCGC00384643-01;(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid;NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid	304.24023	5.596300000000005	missing	nihnp	pluskal_nih_12P_C11_id
SLSYEBAZQRZQID-UHFFFAOYSA-N	SLSYEBAZQRZQID	C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O	C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O	19123-67-2	19123-67-2;Gibberellic Acid 3-Isolactone;13,17-Dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid;(4bbeta)-1-Methyl-2beta,3alpha,7-trihydroxy-8-methylenegibba-4-ene-1alpha,10beta-dicarboxylic acid 1,3-lactone;Isogibberellin A3;NCGC00384640-01;NCGC00384640-01_C19H22O6_13,17-Dihydroxy-4-methyl-14-methylene-5-oxo-6-oxapentacyclo[11.2.1.1~4,7~.0~1,10~.0~3,9~]heptadec-8-ene-2-carboxylic acid	346.141638	1.0270999999999997	negative	nihnp	pluskal_nih_12P_C11_id
AHNUBWYOIHCGFN-UHFFFAOYSA-N	AHNUBWYOIHCGFN	COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1	COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1	NSC657309	NSC657309;56297-73-5;Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8(6H)-one, 3',4'-dihydro-7'-hydroxy-6'-methoxy-2'-methyl-;ACon1_001596;DTXSID50971736;NSC-657309;NCGC00180342-02;NCI60_019843;BRD-A12847272-001-01-6;7'-Hydroxy-6'-methoxy-2'-methyl-3',4'-dihydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-8(6H)-one;7-hydroxy-6-methoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one;NCGC00180342-02_C20H19NO5_Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8(6H)-one, 3',4'-dihydro-7'-hydroxy-6'-methoxy-2'-methyl-	353.126323	0.1832200000000001	positive	nihnp	pluskal_nih_12P_C11_id
WVPPLOSRTXOZAP-DFXOCPFWSA-N	WVPPLOSRTXOZAP	CC=C(C)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)CCC(O)(C(C)C)C12	C/C=C(/C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12	CHEBI:181205	CHEBI:181205;NCGC00384641-01;[(1aR,2S,2aS,5R,5aS,6S,7aS)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (Z)-2-methylbut-2-enoate;NCGC00384641-01_C22H34O6_(1aR,2S,2aS,5R,5aS,6S,7aS)-2-Acetoxy-5-hydroxy-5-isopropyl-2a,7a-dimethyldecahydroazuleno[5,6-b]oxiren-6-yl (2Z)-2-methyl-2-butenoate	394.235539	3.160700000000002	missing	nihnp	pluskal_nih_12P_C11_id
ADDLXGZBTXNVDS-OFNFSOOGSA-N	ADDLXGZBTXNVDS	COC(=O)C(O)C1C(C)(C)C(OC(=O)C(C)C)C2(O)C(=O)C1(C)C1CCC3(C)C(c4cocc4)OC(=O)CC3C13OC23	COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C(=O)[C@]1(C)C1CC[C@]3(C)C(CC(=O)O[C@H]3c3cocc3)[C@]13O[C@@H]32	NCGC00347533-02	NCGC00347533-02;NCGC00347533-02_C31H40O11_7,11-Methano-2H,4H-oxireno[1,8]cycloocta[1,2-f][2]benzopyran-8-acetic acid, 4-(3-furanyl)dodecahydro-alpha,11-dihydroxy-4a,7,9,9-tetramethyl-10-(2-methyl-1-oxopropoxy)-2,13-dioxo-, methyl ester, (alphaR,4R,4aR,7S,8S,10S,11S,11aR,12aS)-	588.257062	2.46079	both	nihnp	pluskal_nih_12P_C11_id
CUANCTHYEDWUMU-KBPBESRZSA-N	CUANCTHYEDWUMU	O=C1NC(Cc2ccccc2)CN2CCCCC12	O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12	Verruculotoxin	Verruculotoxin;56092-63-8;(3S,9aS)-3-benzyl-2,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-1-one;(3S,9AS)-3-benzyloctahydro-1H-pyrido[1,2-a]pyrazin-1-one;CHEBI:9969;DTXSID70204639;(3S-trans)-Hexahydro-3-(phenylmethyl)-2H-pyrido(1,2-a)pyrazin-1(6H)-one;NCGC00384659-01;1-oxo-3-benzyloctahydro-2H-pyrido(1,2-a)pyrazine;Q27108540;NCGC00384659-01_C15H20N2O_2H-Pyrido[1,2-a]pyrazin-1(6H)-one, hexahydro-3-(phenylmethyl)-, (3S,9aS)-	244.157563	1.5272899999999996	positive	nihnp	pluskal_nih_12P_C12_id
LBVPDFGFLMFDPI-UHFFFAOYSA-N	LBVPDFGFLMFDPI	COC1CCCC(C)OC(=O)Cc2c(C(=O)C1)c(O)cc(O)c2	COC1CCCC(C)OC(=O)Cc2c(C(=O)C1)c(O)cc(O)c2	NCGC00384664-01	NCGC00384664-01;13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione;NCGC00384664-01_C17H22O6_11,13-Dihydroxy-8-methoxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione	322.141638	1.3094599999999998	negative	nihnp	pluskal_nih_12P_C12_id
CYXCYFYWIZXENQ-JXFKEZNVSA-N	CYXCYFYWIZXENQ	CC(C)=CCc1cc2c(cc1O)OCC1c3c(cc(O)cc3)OC21	CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3c(cc(O)cc3)O[C@@H]21	calopocarpin	calopocarpin;53802-77-0;CHEMBL1096407;DTXSID801346750;BDBM50317436;NCGC00347827-02;XP161668;(6aR,11aR)-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol;NCGC00347827-02_C20H20O4_6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol, 6a,11a-dihydro-2-(3-methyl-2-buten-1-yl)-, (6aR,11aR)-	324.136159	2.202430000000001	missing	nihnp	pluskal_nih_12P_C12_id
XSCVKBFEPYGZSL-NBLOLSIESA-N	XSCVKBFEPYGZSL	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)O	C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O	oleoside 11-methyl ester	oleoside 11-methyl ester;Pallidol 3, 3''-diglucoside;MEGxp0_000483;CHEMBL1086878;CHEBI:168822;NCGC00384663-01;(2S)-2beta-(beta-D-Glucopyranosyloxy)-3-[(Z)-ethylidene]-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4alpha-acetic acid;2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid;NCGC00384663-01_C17H24O11_2H-Pyran-4-acetic acid, 3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S,3Z,4S)-	404.131862	-1.7466999999999988	negative	nihnp	pluskal_nih_12P_C12_id
BSLDUMMCFUUGHA-GPVKUPEOSA-N	BSLDUMMCFUUGHA	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C(=O)OC)C(O)C(O)C12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)OC)[C@@H](O)C(O)[C@H]12	NCGC00384661-01	NCGC00384661-01;NCGC00384661-01_C18H26O13_Cyclopenta[c]pyran-4,7-dicarboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,6-dihydroxy-, dimethyl ester, (1S,4aS,6R,7R,7aS)-	450.137341	-4.026899999999992	negative	nihnp	pluskal_nih_12P_C12_id
AKNILCMFRRDTEY-NUGKWEEESA-N	AKNILCMFRRDTEY	COc1c(O)ccc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)c1	COc1c(O)ccc(C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)c1	Picroside II	Picroside II;Vanilloyl catalpol;6-Vanilloylcatalpol;Ampicoside;39012-20-9;XX0PFP9RVI;1961245-47-5;(1AS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate;AMPHICOSIDE II;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate;[2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate;beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-;EINECS 254-247-6;UNII-XX0PFP9RVI;CHEMBL510404;MEGxp0_001244;ACon1_001520;DTXSID30904845;HY-N0408;s3765;AKOS037514782;CCG-269786;NCGC00180420-01;NCGC00180420-03;NCGC00180420-04;CS-0008940;Q-100453;BRD-K40184968-001-01-7;(1AS,1BS,2S,5AR,6S,6AS)-1A,1B,2,5A,6,6A-HEXAHYDRO-6-((4-HYDROXY-3-METHOXYBENZOYL)OXY)-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL .BETA.-D-GLUCOPYRANOSIDE;(1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-C)pyran-2-yl beta-D-glucopyranoside;.BETA.-D-GLUCOPYRANOSIDE, (1AS,1BS,2S,5AR,6S,6AS)-1A,1B,2,5A,6,6A-HEXAHYDRO-6-((4-HYDROXY-3-METHOXYBENZOYL)OXY)-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL;.BETA.-D-GLUCOPYRANOSIDE, 1A,1B,2,5A,6,6A-HEXAHYDRO-6-((4-HYDROXY-3-METHOXYBENZOYL)OXY)-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL, (1AS-(1A.ALPHA.,1B.BETA.,2.BETA.,5A.BETA.,6.BETA.,6A.ALPHA.))-;beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-C)pyran-2-yl;NCGC00180420-03_C23H28O13_(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate	512.152991	-2.990929999999997	both	nihnp	pluskal_nih_12P_C12_id
PMTSPAGBAFCORP-WPQKMOKQSA-N	PMTSPAGBAFCORP	COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O	CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O	NCGC00384656-01	NCGC00384656-01;NCGC00384656-01_C30H44O9_(3beta,5beta,8xi,9xi,17alpha)-3-[(6-Deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-19-oxocard-20(22)-enolide	548.298533	2.2892	negative	nihnp	pluskal_nih_12P_C12_id
OVMSOCFBDVBLFW-ZZMVMVDNSA-N	OVMSOCFBDVBLFW	CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C	CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C	NCGC00384655-01	NCGC00384655-01;NCGC00384655-01_C31H38O11_7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4aS,6R,9S,11S,12S,12aR,12bS)-	586.241412	1.5978899999999998	both	nihnp	pluskal_nih_12P_C12_id
KLGPVOFVVYHEGO-VBIQWIQDSA-N	KLGPVOFVVYHEGO	CC(=O)OCC(=CC(=O)O)CCC1C(C=O)=CCC2C(C)(C)CCCC12C	CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C=O)=CC[C@@H]2C(C)(C)CCC[C@@]12C	(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid	(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid;CHEBI:182677;NCGC00380576-01;(E)-5-[(1S,4aR,8aR)-2-ormyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid;NCGC00380576-01_C22H32O5_2-Pentenoic acid, 3-[(acetyloxy)methyl]-5-[(1S,4aR,8aR)-2-formyl-1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-1-naphthalenyl]-, (2E)-	376.224974	4.318500000000004	positive	nihnp	pluskal_nih_12P_E2_id
RARUJUZFKGDIOM-RAEVTNRLSA-N	RARUJUZFKGDIOM	COc1c(C(=O)OC2C(O)C(CO)OC2n2ccc(=O)[nH]c2=O)c(C)cc(O)c1	COc1c(C(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)c(C)cc(O)c1	Kipukasin H	Kipukasin H;MEGxm0_000332;ACon0_001046;DTXSID001348114;Kipukasin H, >=95% (LC/MS-UV);NCGC00347504-02;1136789-16-6;2'-O-(4-Hydroxy-2-methoxy-6-methylbenzoyl)uridine;NCGC00347504-02_C18H20N2O9_Uridine, 2'-(4-hydroxy-2-methoxy-6-methylbenzoate)	408.11688	-0.1990399999999998	both	nihnp	pluskal_nih_12P_E2_id
IPEXIFXOBNTVCE-HXPJHFNISA-N	IPEXIFXOBNTVCE	COC(=O)c1ccccc1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	methyl 2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybenzoate	methyl 2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybenzoate;CHEBI:167750;NCGC00380578-01;Methyl 2-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}benzoate;NCGC00380578-01_C20H28O12_Benzoic acid, 2-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-, methyl ester	460.158076	-3.013419999999997	both	nihnp	pluskal_nih_12P_E2_id
MAUAGULXOHJIER-SRJJTFDTSA-N	MAUAGULXOHJIER	OCC1OC(OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	(2r,3r,4s,5s,6r)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol	(2r,3r,4s,5s,6r)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol;MEGxp0_000307;ACon1_000481;CHEBI:190937;NCGC00169037-01;NCGC00169037-02;BRD-A39505094-001-01-5;NCGC00169037-02_C25H34O8_beta-D-Glucopyranoside, 5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl	462.225368	0.5942599999999998	both	nihnp	pluskal_nih_12P_E2_id
JNKDXWGGWNLKOD-BLFJEXFJSA-N	JNKDXWGGWNLKOD	CC(=O)OC1C(CO)OC(CO)(OC2OC(COC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C1O	CC(=O)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	NCGC00380580-01	NCGC00380580-01;NCGC00380580-01_C23H30O13_alpha-D-Glucopyranoside, 4-O-acetyl-beta-D-fructofuranosyl 6-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-	514.168641	-2.6152099999999963	both	nihnp	pluskal_nih_12P_E2_id
IBXDTZNDJHAVNK-DGUYHALFSA-N	IBXDTZNDJHAVNK	CC(=O)OC1C(O)C(C)OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C1OC(=O)C=Cc1ccccc1	CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccccc1	Scorodioside	Scorodioside;MEGxp0_001382;ACon1_002436;NCGC00169849-01;NCGC00169849-02;BRD-K57332887-001-01-0;171440-26-9;NCGC00169849-02_C32H40O16_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[3-O-acetyl-6-deoxy-2-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl	680.231635	-1.958109999999991	missing	nihnp	pluskal_nih_12P_E2_id
LZXXRASHAINSDN-ZLFKWPTHSA-N	LZXXRASHAINSDN	CC(C)(OC1OC(CO)C(O)C(O)C1O)C(OC(=O)C=Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C\c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	NCGC00380579-01	NCGC00380579-01;NCGC00380579-01_C33H42O17_4-(beta-D-Glucopyranosyloxy)benzyl 3-(beta-D-glucopyranosyloxy)-2-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-3-methylbutanoate	710.2422	-3.199839999999992	both	nihnp	pluskal_nih_12P_E2_id
YUXPMUIKXCUNQY-MCRXNTOMSA-N	YUXPMUIKXCUNQY	COC1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	MEGxp0_000789	MEGxp0_000789;ACon1_001093;NCGC00169683-01;NCGC00169683-02;BRD-A78887698-001-01-9;9,13-Dimethyl-17-oxo-14-(5-oxo-2,5-dihydro-3-furanyl)tetracyclo[11.3.1.01,10.04,9]heptadec-6-yl ?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosi de;NCGC00169683-02_C42H64O17_2(5H)-Furanone, 4-[3-[[O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosyl]oxy]tetradecahydro-10,12b-dimethyl-13-oxo-1H-6a,10-methanocycloocta[a]naphthalen-9-yl]-	840.414351	-0.0039999999999936	both	nihnp	pluskal_nih_12P_E2_id
MQTHRHQDRZPYGH-DMKSKQPMSA-N	MQTHRHQDRZPYGH	CC(C)(O)C=CC1=CC(=O)C(C)(O)CC1O	CC(C)(O)/C=C/C1=CC(=O)[C@@](C)(O)C[C@H]1O	CHEBI:182335	CHEBI:182335;NCGC00380626-01;(4R,6S)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one;NCGC00380626-01_C12H18O4_2-Cyclohexen-1-one, 4,6-dihydroxy-3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-6-methyl-, (4R,6S)-	226.120509	0.3245999999999999	negative	nihnp	pluskal_nih_12P_E3_id
CKASNEFFHUIZEG-AEGPPILISA-N	CKASNEFFHUIZEG	CC1=CC(=O)C2C(C)(C)CCCC2(C)C1(O)CO	CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO	9alpha,11-Dihydroxydrim-7-en-6-one	9alpha,11-Dihydroxydrim-7-en-6-one;127681-58-7;(4R,4aS,8aS)-4-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one;MLS000876786;MEGxm0_000034;CHEMBL1900011;ACon0_000569;ACon1_001303;DTXSID201347667;HMS2270I14;NCGC00180650-01;NCGC00180650-02;SMR000440589;BRD-K54975600-001-01-5;3,4aalpha,8,8-Tetramethyl-4beta-hydroxy-4-hydroxymethyl-4a,5,6,7,8,8abeta-hexahydronaphthalen-1(4H)-one;NCGC00180650-02_C15H24O3_1(4H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-4-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-, (4R,4aS,8aS)-	252.172545	2.0714	negative	nihnp	pluskal_nih_12P_E3_id
MXJRGHQPKCPBAN-UHFFFAOYSA-N	MXJRGHQPKCPBAN	CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(O)cc(OC)cc1C)C(O)C2	CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(O)cc(OC)cc1C)C(O)C2	NCGC00380627-01	NCGC00380627-01;NCGC00380627-01_C22H26O7_6-Hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 2-hydroxy-4-methoxy-6-methylbenzoate	402.167853	1.93498	both	nihnp	pluskal_nih_12P_E3_id
PLGNVFSTPJUFKJ-UKTHLTGXSA-N	PLGNVFSTPJUFKJ	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CC(O)C(O)C(O)CC1	CC1=CC2/C=C(\C)CCC(O)C(O)C(O)CC(=O)C23C(=O)NC(CC(C)C)C3C1C	NCGC00347828-02	NCGC00347828-02;NCGC00347828-02_C24H37NO5_(7E)-11,12,13-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione	419.267173	2.1277	positive	nihnp	pluskal_nih_12P_E3_id
AVZATKWNGXCSDN-FJXJUKIKSA-N	AVZATKWNGXCSDN	CC=C(C)C1C=CC2CC(C)CC(C)C2C1C(O)=C1C(=O)NC(CC(C)(O)C(=O)O)C1=O	C/C=C(\C)C1C=CC2CC(C)CC(C)C2C1/C(O)=C1/C(=O)NC(CC(C)(O)C(=O)O)C1=O	NCGC00380693-01_C25H35NO6_3-[4-({2-[(2E)-2-Buten-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}carbonyl)-3-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]-2-hydroxy-2-methylpropanoic acid	NCGC00380693-01_C25H35NO6_3-[4-({2-[(2E)-2-Buten-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}carbonyl)-3-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]-2-hydroxy-2-methylpropanoic acid	445.246438	3.1585000000000005	both	nihnp	pluskal_nih_12P_E3_id
RMSKZOXJAHOIER-GGKKSNITSA-N	RMSKZOXJAHOIER	COc1c(O)ccc(C=CC(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)c1	COc1c(O)ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)c1	6-Feruloylcatalpol	6-Feruloylcatalpol;Picroside III;770721-33-0;6-O-feruloylcatalpol;CHEBI:69800;6-O-trans-Feruloylcatalpol;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;6-O-E-Feruloylcatalpol;Amphicoside III;MEGxp0_001245;CHEMBL2332349;ACon1_001535;DTXSID001346770;AKOS032948187;NCGC00180405-01;NCGC00180405-03;AC-34418;E88807;Q-100737;Q27138141;[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;NCGC00180405-03_C25H30O13_2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E)-	538.168641	-2.591329999999997	both	nihnp	pluskal_nih_12P_E3_id
LATYEZNGPQKAIK-BPNOJRQNSA-N	LATYEZNGPQKAIK	CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O	C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380749-01	NCGC00380749-01;NCGC00380749-01_C30H32O12_{(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate	584.189376	0.3977799999999996	both	nihnp	pluskal_nih_12P_E3_id
HYLKKEXCEIKCIN-BEMGVBBQSA-N	HYLKKEXCEIKCIN	C=C1Cc2c(Cl)cc3[nH]c4c5c3c2C2(O)C1CC2C(C)(C)OC5C1CCC2(O)C35OC3C3OC(C)(C)C3OC5CCC2(C)C41C	C=C1Cc2c(Cl)cc3[nH]c4c5c3c2[C@@]2(O)[C@@H]1C[C@@H]2C(C)(C)O[C@H]5C1CC[C@@]2(O)[C@@]35O[C@@H]3[C@H]3OC(C)(C)[C@H]3O[C@H]5CC[C@]2(C)[C@@]41C	NCGC00380694-01	NCGC00380694-01;NCGC00380694-01_C37H44ClNO6_(2aS,2bR,3aS,3bS,6S,6dR,7S,8aR,13bS,13cR,15aS,16aS)-11-Chloro-1,1,13b,13c,17,17-hexamethyl-9-methylene-1,2a,2b,5,5a,6,7,8,8a,9,10,13,13b,13c,14,15,15a,16a-octadecahydro-3bH-6,7-(epoxymethano)cyclobuta[5,6]benzo[1,2-e]oxeto[3'',2'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3b,6d(4H)-diol	633.285716	5.254840000000005	positive	nihnp	pluskal_nih_12P_E3_id
AHKUFTRUMQKIPH-VQFHSHCMSA-N	AHKUFTRUMQKIPH	C=C1CC23CC1CCC2C1(C)CCCC2(C)C(=O)OC(C21)C3O	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]([C@@H]3O)[C@@H]12	CHEBI:182682	CHEBI:182682;NCGC00380828-01;NCGC00380828-01_C20H28O3_;(1R,2S,5R,8R,9R,10R,13R,17S)-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one	316.203845	3.4616000000000016	missing	nihnp	pluskal_nih_12P_E4_id
VTMFDSJJVNQXLT-XQCMRRNBSA-N	VTMFDSJJVNQXLT	COc1c(O)ccc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2O)c1	COc1c(O)ccc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)c1	4-Feruloylquinic acid	4-Feruloylquinic acid;4-O-feruloyl-D-quinic acid;2613-86-7;4-O-Feruloylquinic acid;(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid;O-Feruloylquinate;CHEBI:18013;CHEBI:176888;CHEBI:189458;HY-N6598;NCGC00380877-01;MS-25895;CS-0034325;E88717;Q27102761;(3r,5r)-1,3,5-trihydroxy-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid;NCGC00380877-01_C17H20O9_Cyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1alpha,3alpha,4alpha,5beta)-	368.110732	-1.3224299999999998	negative	nihnp	pluskal_nih_12P_E4_id
JFDNMLUPLXZXGV-YAYCWVCRSA-N	JFDNMLUPLXZXGV	O=C(O)CC1CCC(=O)C1CC=CCCOC1OC(CO)C(O)C(O)C1O	O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC1OC(CO)C(O)C(O)C1O	MEGxp0_000347	MEGxp0_000347;CHEBI:182264;NCGC00380878-01;2-[(1R,2R)-3-oxo-2-[(Z)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid;NCGC00380878-01_C18H28O9_Cyclopentaneacetic acid, 2-[(2Z)-5-(hexopyranosyloxy)-2-penten-1-yl]-3-oxo-, (1R,2R)-	388.173332	-0.7906999999999988	both	nihnp	pluskal_nih_12P_E4_id
RKSBJQZDPAGEQW-NDTBOIMWSA-N	RKSBJQZDPAGEQW	COc1cc(C2OC(c3cc4c(OCO4)c(OC)c3)C(C)C2C)cc(OC)c1OC	COc1cc([C@H]2O[C@H](c3cc4c(OCO4)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC	NCGC00380879-01	NCGC00380879-01;NCGC00380879-01_C23H28O7_1,3-Benzodioxole, 4-methoxy-6-[(2S,3R,4R,5S)-tetrahydro-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-2-furanyl]-	416.183503	1.6506199999999998	positive	nihnp	pluskal_nih_12P_E4_id
BYWZDPHXZQSASO-HSGRQSRLSA-N	BYWZDPHXZQSASO	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(=O)CC(O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1	NCGC00384495-01	NCGC00384495-01;NCGC00384495-01_C30H46O5_(3beta,5xi,9xi)-3,23-Dihydroxy-1-oxoolean-12-en-28-oic acid	486.334525	5.385000000000007	negative	nihnp	pluskal_nih_12P_E4_id
CJFSVYYGNWQUMQ-DBWNCVFDSA-N	CJFSVYYGNWQUMQ	CC(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C1CC(C)(C)C(OC(C)=O)C2O	CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O	NCGC00384493-01	NCGC00384493-01;NCGC00384493-01_C52H82O24_(3beta,5xi,9xi,16alpha,21beta,22alpha)-21,28-Diacetoxy-16,22,24-trihydroxyolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosiduronic acid	1090.519604	-2.2673999999999768	both	nihnp	pluskal_nih_12P_E4_id
YOSIWGSGLDDTHJ-WUMBVMKGSA-N	YOSIWGSGLDDTHJ	CC=C(C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C	C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2CC1(C)C	NCGC00384494-01	NCGC00384494-01;NCGC00384494-01_C55H86O24_(3beta,5xi,9xi,16alpha,21beta,22alpha)-28-Acetoxy-16,22,24-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosiduronic acid	1130.550904	-1.3210999999999875	both	nihnp	pluskal_nih_12P_E4_id
PDCAFVYIKFVFFL-DNLKNMKDSA-N	PDCAFVYIKFVFFL	CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(C)CC85)C(O)CC67C)C4(C)C)C3OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	MEGxp0_000161	MEGxp0_000161;ACon1_000156;CHEBI:182933;NCGC00384492-01;BRD-A38276080-001-01-0;NCGC00384492-01_C59H96O27_beta-D-Glucopyranosiduronic acid, (3beta,5xi,9xi,16alpha,18xi)-13,28-epoxy-16-hydroxyoleanan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-O-[O-beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->2)]-	1236.613898	-2.767499999999998	both	nihnp	pluskal_nih_12P_E4_id
RRKTZKIUPZVBMF-IBTVXLQLSA-N	RRKTZKIUPZVBMF	COc1c(OC)cc2c(c1)N1C(=O)CC3OCC=C4CN5CCC26C5CC4C3C16	COc1c(OC)cc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16	BRUCINE	BRUCINE;357-57-3;10,11-Dimethoxystrychnine;Brucinum;2,3-Dimethoxystrychnine;(-)-Brucine;l-Brucine;2,3-Dimethoxystrychnidin-10-one;Strychnidin-10-one, 2,3-dimethoxy-;10,11-Dimethystrychnine;Brucine, Anhydrous;Brucina;Brucin;6NG17YCK6H;Brucine alkaloid;CHEBI:3193;DTXSID2024662;Dimethoxy strychnine;Brucine hydrate;NSC-757797;Bruzin;2,3-Dimethoxy-strychnine;RCRA waste number P018;Strychnine, 2,3-dimethoxy-;DTXCID204662;Brucin [German];Brucina [Italian];CAS-357-57-3;SMR000112281;63428-84-2;145428-94-0;UNII-6NG17YCK6H;10,11-dimethoxy strychnine;CCRIS 4754;HSDB 307;anhydrous brucine;Bisdesmethylbrucin;UN 1570;NCGC00094861-01;(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one;EINECS 206-614-7;UN1570;BRUCINE [VANDF];BRUCINUM [HPUS];BRUCINE [HSDB];BRUCINE [MI];5892-11-5;RCRA waste no. P018;Brucine, anhydrous, 98%;BRUCINE [NFLIS-DRUG];GTPL342;MLS000515808;MLS001424166;SCHEMBL113229;CHEMBL501756;MEGxp0_001865;ACon1_001990;Brucine [UN1570]  [Poison];HMS2052O03;HMS2268L16;Tox21_111349;Tox21_302174;BDBM50401037;AKOS015955678;AKOS024282466;CCG-101078;NC00328;NSC 757797;NCGC00255253-01;NCGC00263445-02;NCGC00384497-01;B0670;B0946;C09084;Q411022;SR-01000712407;Q-100426;SR-01000712407-5;BRD-K68077509-001-01-6;Brucine, European Pharmacopoeia (EP) Reference Standard;(1R,11S,18S,20R,21R,22S)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-9-one;NCGC00384497-01_C23H26N2O4_2,3-Dimethoxystrychnidin-10-one	394.189257	0.7495600000000009	positive	nihnp	pluskal_nih_12P_E5_id
MEUCDRGPRSOAHE-BRUCSKOJSA-N	MEUCDRGPRSOAHE	CC1(C(=O)O)CCC2(C)CCC3(C)C4=CC(=O)c5cc(O)c(O)cc5C4(C)CCC3(C)C2C1	C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	MEGxp0_001491	MEGxp0_001491;SCHEMBL21291462;ACon0_000227;ACon1_000244;NCGC00180745-02;BRD-K39892391-001-01-5;2,3-Dihydroxy-6-oxo-23,24-dinor-D:A-friedoolean-1,3,5(10),7-tetrene-29-oic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;NCGC00180745-02_C28H36O5_2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-, (2R,4aS,6aS,12bR,14aS,14bR)-	452.256274	4.941460000000006	both	nihnp	pluskal_nih_12P_E5_id
CBBMPSOESPMWIC-YMQRZTHDSA-N	CBBMPSOESPMWIC	CC1(O)CC23CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C2CCC1C3	CC1(C)C2CC[C@@]34CC(CC[C@H]3[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)C4	MEGxp0_001681	MEGxp0_001681;ACon1_000285;NCGC00180709-01;NCGC00180709-02;NCGC00180709-02_C26H44O7_(3beta,5xi,8alpha,9beta,10alpha,16beta)-16-Hydroxykauran-3-yl beta-D-glucopyranoside	468.308704	1.9652	negative	nihnp	pluskal_nih_12P_E5_id
SLWJVQQNDGLXTK-UHFFFAOYSA-N	SLWJVQQNDGLXTK	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12	Zizyberanalic acid	Zizyberanalic acid;MLS000863628;MEGxp0_001494;CHEMBL1503007;ACon1_000464;HMS2268N16;NCGC00169053-01;NCGC00169053-03;SMR000440768;BRD-A59094462-001-01-9;NCGC00169053-03_C30H46O4_Dicyclopenta[a,i]phenanthrene-3a(1H)-carboxylic acid, 10-formyloctadecahydro-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(1-methylethenyl)-	470.33961	6.124400000000008	missing	nihnp	pluskal_nih_12P_E5_id
URTQATADKAKTAX-ZCTCYJARSA-N	URTQATADKAKTAX	C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C	C=C1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C	CHEBI:182560	CHEBI:182560;NCGC00384498-01;(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,4S,6R,7S,8R,9S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol;NCGC00384498-01_C38H58O12_(1beta,3beta,9xi,14xi)-3-Hydroxyspirosta-5,25(27)-dien-1-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranoside	706.392827	1.919900000000001	both	nihnp	pluskal_nih_12P_E5_id
VQIUANBMNYRFDG-CAEXJQHGSA-N	VQIUANBMNYRFDG	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1	NCGC00384496-01	NCGC00384496-01;NCGC00384496-01_C48H76O19_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi,18xi)-3-[(4-O-hexopyranosylhexopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl]-	956.49808	0.2328000000000087	both	nihnp	pluskal_nih_12P_E5_id
VQIUANBMNYRFDG-KKWQFPQQSA-N	VQIUANBMNYRFDG	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1	MEGxp0_000691	MEGxp0_000691;ACon1_000067;NCGC00168826-01;NCGC00168826-02;BRD-A54302233-001-01-9;NCGC00168826-02_C48H76O19_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi,18xi)-3-[(4-O-beta-D-glucopyranosyl-beta-D-glucopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl]-	956.49808	0.2328000000000087	both	nihnp	pluskal_nih_12P_E5_id
LEEYYHJQGXOXHR-MYZNJVEUSA-N	LEEYYHJQGXOXHR	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1	MEGxp0_001968	MEGxp0_001968;ACon1_000060;NCGC00168832-01;NCGC00168832-02;BRD-A68386014-001-01-1;(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid;NCGC00168832-02_C54H86O24_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi,18xi)-3-[[O-beta-D-glucopyranosyl-(1->2)-O-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranuronosyl]oxy]-28-oxoolean-12-en-28-yl]-	1118.550904	-1.9429999999999856	both	nihnp	pluskal_nih_12P_E5_id
RJIPNPHMQGDUBW-LGEIONFXSA-N	RJIPNPHMQGDUBW	C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2=CCC1C3	C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=CC[C@H]1C3	Grandiflorenic acid	Grandiflorenic acid;22338-67-6;MEGxp0_000051;ACon0_000229;ACon1_000314;NCGC00180680-01;NCGC00180680-03;BRD-K61289793-001-01-9;NCGC00180680-03_C20H28O2_(5beta,8alpha,10alpha)-Kaura-9(11),16-dien-18-oic acid;(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadec-10-ene-5-carboxylic acid;(1S,4S,5R,9R,13S)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid	300.20893	4.960200000000004	missing	nihnp	pluskal_nih_12P_E6_id
KHCCSRVJJDOANA-ZOSGAXDSSA-N	KHCCSRVJJDOANA	CC(CCC1C(C)(O)CCC2C(C)(C)CCCC21C)CC(=O)O	C[C@@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O)CC(=O)O	(3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid	(3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid;MEGxp0_000175;ACon1_000318;CHEBI:182060;NCGC00180676-01;NCGC00180676-03;NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)-	324.266445	4.871000000000005	negative	nihnp	pluskal_nih_12P_E6_id
RAGZUCNPTLULOL-KQJPBSFVSA-N	RAGZUCNPTLULOL	COc1c(O)ccc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)c1	5-Feruloylquinic acid	5-Feruloylquinic acid;3-Feruloylquinic acid;40242-06-6;87099-72-7;3-O-Feruloylquinic acid;1DG2CT594J;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;5-O-FeruloylquinicAcid(E/ZMixture);3-O-(E)-Feruloylquinic acid;(1R,3R,4S,5R)-1,3,4-Trihydroxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexanecarboxylic acid;Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-;Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-;5-O-Feruloylquinic acid;5-O-(E)-Feruloylquinic Acid;UNII-1DG2CT594J;MEGxp0_000450;ACon1_000550;CHEBI:176348;DTXSID401341746;HY-N7929;NCGC00168971-01;NCGC00168971-02;MS-25893;CS-0138830;E87089;BRD-K71199300-001-01-4;Q27252281;NCGC00168971-02_C17H20O9_(1R,3R,4S,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid	368.110732	-1.3224299999999998	negative	nihnp	pluskal_nih_12P_E6_id
YVYNMIFMUKDFEC-AXOAAPQKSA-N	YVYNMIFMUKDFEC	COc1c2occc2cc(CCC(=O)O)c1OC1OC(CO)C(O)C(O)C1O	COc1c2occc2cc(CCC(=O)O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Cnidioside B	Cnidioside B;MEGxp0_001375;HY-N11540;NCGC00384499-01;NCGC00384499-01_C18H22O10_5-Benzofuranpropanoic acid, 6-(beta-D-glucopyranosyloxy)-7-methoxy-	398.121297	-1.7706499999999985	both	nihnp	pluskal_nih_12P_E6_id
LPLWWIHUJXWQSS-VIOLRBFZSA-N	LPLWWIHUJXWQSS	O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)c1ccccc1	O=C(OCC1=CC(O)C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12)c1ccccc1	MEGxp0_000416	MEGxp0_000416;ACon1_001095;NCGC00169681-01;NCGC00169681-03;BRD-A35498479-001-01-2;NCGC00169681-03_C22H26O10_[(1S)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate	450.152597	-0.9915099999999992	both	nihnp	pluskal_nih_12P_E6_id
KBDSLGBFQAGHBE-MSGMIQHVSA-N	KBDSLGBFQAGHBE	CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3cocc3)OC(=O)C3OC321	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5cocc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13	Limonin	"Limonin;1180-71-8;Dictamnolactone;Obaculactone;Citrolimonin;Evodin;Limonine;7,16-Dioxo-7,16-dideoxylimondiol;Limoni;Limonoic acid 3,19:16,17 dilactone;Limonoic acid, di-delta-lactone;Evodia fruit;NSC 36508;limonoic acid 3,19:16,17-dilactone;Limonoate D-ring-lactone;(4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-1H,3H-oxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione;DTXSID8045985;CHEBI:16226;L0F260866S;(4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydrooxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(1H,6H,8aH)-trione;11H,13H-Oxireno(d)pyrano(4',3':3,3a)isobenzofuro(5,4-f)(2)benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furyl)decahydro-2,2,4a,8a-tetramethyl-;DTXCID6025985;Limone;MFCD00075922;(1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione;(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione;11H,13H-Oxireno(d)pyrano(4',3':3,3a)isobenzofuro(5,4-f)(2)benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furanyl)decahydro-2,2,4a,8a-tetramethyl-, (2aR,4aR,4bR,5aS,8S,8aS,10aR,10bR,14aS)-;1809582-56-6;rel-(4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydrooxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(1H,6H,8aH)-trione;CAS-1180-71-8;limonoic acid di-delta-lactone;3-furyl(tetramethyl)[?]trione;Linonin;NSC36508;CCRIS 4047;NSC-36508;UNII-L0F260866S;NCGC00095714-01;Limonoic acid, di-.delta.-lactone;AI3-37932;LIMONIN [MI];Spectrum2_001728;Spectrum3_001012;Spectrum4_001140;Spectrum5_000935;Limonin, analytical standard;BSPBio_002763;KBioGR_001659;Limonoic acid di-del.-lactone;SCHEMBL320315;SPECTRUM1800018;SPBio_001776;CHEMBL517449;ACon1_001996;KBio3_001983;Limonoic acid di-.delta.-lactone;Tox21_111513;BDBM50418089;CCG-38796;AKOS015965307;Tox21_111513_1;AC-8045;CS-1237;SDCCGMLS-0066837.P001;NCGC00178483-01;NCGC00178483-02;NCGC00178483-04;NCGC00178483-05;NCGC00178483-14;NCGC00263659-01;AS-15249;HY-17411;L0258;Limonin, from citrus seeds, >90% (HPLC);S2319;C03514;A854522;Q-100083;Q2398745;BRD-K05906022-001-03-6;BRD-K05906022-001-05-1;""Limone; Citrolimonin; Evodine; Dictamnolactone; Obaculactone"";(4aS,14bR)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-1H,3H-oxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione;(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione;11H,13H-Oxireno(d)pyrano(4',3':3,3a)isobenzofuro(5,4-f)(2)benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furanyl)decahydro-2,2,4a,8a-tetramethyl-, (2aR-(2aalpha,4abeta,4bR,5aalpha,8alpha,8aalpha,10aalpha,10bR*,14aalpha))-;NCGC00178483-05_C26H30O8_1H,3H-Oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,8,10(6H,9aH)-trione, 12-(3-furanyl)decahydro-6,6,8a,12a-tetramethyl-, (4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-"	470.194068	3.0826900000000013	negative	nihnp	pluskal_nih_12P_E6_id
ZYZHMHXSPPAVCD-HKXMFVAESA-N	ZYZHMHXSPPAVCD	OCC1(O)COC(OCC2OC(OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C1O	OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H]1O	MEGxp0_000306	MEGxp0_000306;ACon1_000441;NCGC00169076-01;NCGC00169076-02;BRD-A84289067-001-01-3;(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol;NCGC00169076-02_C35H50O16_beta-D-Glucopyranoside, 5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl 2-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-	726.309886	-2.475939999999994	both	nihnp	pluskal_nih_12P_E6_id
BARAUATXLYPTGX-MLFNGFKZSA-N	BARAUATXLYPTGX	COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(OC(C)=O)C2OC(C)=O)cc1	COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1	Scrovalentinoside	Scrovalentinoside;MEGxp0_000718;ACon1_000741;NCGC00169403-01;NCGC00169403-02;BRD-K47903831-001-01-8;[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;NCGC00169403-02_C35H44O18_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[2,3-di-O-acetyl-6-deoxy-4-O-[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl	752.252765	-1.841119999999992	both	nihnp	pluskal_nih_12P_E6_id
VJCNEDVMYQCMBK-FZMZJTMJSA-N	VJCNEDVMYQCMBK	COC1=CC(=O)OC(CCc2ccccc2)C1O	COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O	(5S,6S)-4-Methoxy-5-hydroxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one	(5S,6S)-4-Methoxy-5-hydroxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one;(2S,3S)-3-hydroxy-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one;56083-47-7;CHEMBL227355;MEGxp0_001774;ACon1_000990;NCGC00169781-01;NCGC00169781-02;BRD-K58363617-001-01-1;41002-33-9;NCGC00169781-02_C14H16O4_2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-, (5S,6S)-	248.104859	1.38109	positive	nihnp	pluskal_nih_12P_E7_id
XGODCDTVQAHYAH-JKSUJKDBSA-N	XGODCDTVQAHYAH	C=C1C(=O)OC2C=C(COC(C)=O)CCC=C(CO)CCC12	C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12	NCGC00384504-01_C17H22O5_Cyclodeca[b]furan-2(3H)-one, 10-[(acetyloxy)methyl]-3a,4,5,8,9,11a-hexahydro-6-(hydroxymethyl)-3-methylene-, (3aS,6Z,10Z,11aR)-	NCGC00384504-01_C17H22O5_Cyclodeca[b]furan-2(3H)-one, 10-[(acetyloxy)methyl]-3a,4,5,8,9,11a-hexahydro-6-(hydroxymethyl)-3-methylene-, (3aS,6Z,10Z,11aR)-	306.146724	2.0664	positive	nihnp	pluskal_nih_12P_E7_id
TUMLDZXQVLUMQL-DJABAAGCSA-N	TUMLDZXQVLUMQL	CC1=CCCC2C1(C)CCC(C)C2(CCc1cocc1)C(=O)O	CC1=CCC[C@@H]2[C@](CCc3cocc3)(C(=O)O)[C@H](C)CC[C@@]12C	(1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid	(1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid;50816-25-6;MEGxp0_001618;ACon1_000089;CHEBI:182123;DTXSID601107855;NCGC00168805-01;NCGC00168805-03;BRD-K64476962-001-01-4;(1R,2R,4aR,8aS)-1-[2-(3-Furanyl)ethyl]-1,2,3,4,4a,7,8,8a-octahydro-2,4a,5-trimethyl-1-naphthalenecarboxylic acid;(1R,2R,4aR,8aS)-1-[2-(uran-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid;NCGC00168805-03_C20H28O3_(1R,2R,4aR,8aS)-1-[2-(3-Furyl)ethyl]-2,4a,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenecarboxylic acid	316.203845	5.020990000000005	missing	nihnp	pluskal_nih_12P_E7_id
DWTRNJFPDXIFSY-LRCSWYQSSA-N	DWTRNJFPDXIFSY	C=C1CC23CCC4C(C)(C(=O)OC)CCCC4(C)C2CCC1C3	C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)OC)C2CC[C@@H]1C3	methyl dimethyl(methylene)[?]carboxylate	methyl dimethyl(methylene)[?]carboxylate;CHEMBL224584;MEGxp0_001609;ACon1_002190;NCGC00179741-01;NCGC00179741-03;(4R)-4,11bbeta-Dimethyl-8-methylene-tetradecahydro-6abeta,9beta-methano-6aH-cyclohepta[a]naphthalene-4beta-carboxylic acid methyl ester;NCGC00179741-03_C21H32O2_Methyl (5xi,8alpha,9xi,10alpha,13alpha)-kaur-16-en-18-oate	316.24023	5.128500000000005	missing	nihnp	pluskal_nih_12P_E7_id
PKAIECBWQZFYRP-SOFGYWHQSA-N	PKAIECBWQZFYRP	COc1c(O)ccc(C=CC(=O)OC2CC3CCC2(C)C3(C)C)c1	COc1c(O)ccc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)c1	MLS000863597	MLS000863597;(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;SMR000440755;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;90411-21-5;bornyl ferulate;MEGxp0_001574;CHEMBL1584796;ACon1_000051;BDBM58171;cid_5315483;CHEBI:157707;DTXSID201345578;HMS2270K19;NCGC00168841-01;NCGC00168841-03;BRD-A17245286-001-01-2;(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid 2-bornyl ester;(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate;(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester;NCGC00168841-03_C20H26O4_2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, (2E)-	330.183109	3.192470000000002	missing	nihnp	pluskal_nih_12P_E7_id
CARMWCSYOJNGRD-FFPTXMBDSA-N	CARMWCSYOJNGRD	CC=C(C)C(=O)OC1C=C(CO)C(=O)C(OC(=O)C(C)=CCO)C1C(C)C	C/C=C(/C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)/C(C)=C/CO)[C@H]1C(C)C	MEGxp0_001860	MEGxp0_001860;ACon1_000439;NCGC00169078-01;NCGC00169078-03;BRD-K57419672-001-01-4;[(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate;NCGC00169078-03_C20H28O7_2-Butenoic acid, 4-hydroxy-2-methyl-, (1R,5S,6S)-3-(hydroxymethyl)-6-(1-methylethyl)-5-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-3-cyclohexen-1-yl ester, (2E)-	380.183503	1.4883999999999995	both	nihnp	pluskal_nih_12P_E7_id
NTACYUQODXBPIK-TVTPTGIXSA-N	NTACYUQODXBPIK	C=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(CC(OC(=O)C(C)=CCOC(C)=O)C12)O3	C=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(CC(OC(=O)/C(C)=C/COC(C)=O)C12)O3	NCGC00384503-01_C22H24O8_(2E)-2,11-Dimethyl-7-methylene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradeca-1(13),2-dien-9-yl (2E)-4-acetoxy-2-methyl-2-butenoate	NCGC00384503-01_C22H24O8_(2E)-2,11-Dimethyl-7-methylene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradeca-1(13),2-dien-9-yl (2E)-4-acetoxy-2-methyl-2-butenoate	416.147118	2.0973	positive	nihnp	pluskal_nih_12P_E7_id
SCDIIKOGQOUENK-FGRHQERASA-N	SCDIIKOGQOUENK	CC=C(C)C(=O)OC1CC(OC(=O)CC(C)C)C2(C)C3C(=O)C=C(C)C2C3C1(C)C	C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)C2(C)C3C(=O)C=C(C)C2C3C1(C)C	MEGxp0_001532	MEGxp0_001532;ACon0_000026;NCGC00384505-01;NCGC00384505-01_C25H36O5_2-Butenoic acid, 2-methyl-, (4R,6R)-3,3,7,9-tetramethyl-6-(3-methyl-1-oxobutoxy)-11-oxotricyclo[5.4.0.0~2,8~]undec-9-en-4-yl ester, (2Z)-	416.256274	4.649700000000005	missing	nihnp	pluskal_nih_12P_E7_id
KQEADOUDJYBGFC-UHFFFAOYSA-N	KQEADOUDJYBGFC	C=C1C(=O)OC2CC(C)C(CCC(C)O)=CCC12	C=C1C(=O)OC2CC(C)C(CCC(C)O)=CCC12	MEGxp0_000588	MEGxp0_000588;SCHEMBL10028473;ACon1_002123;CHEBI:181864;NCGC00179809-01;NCGC00179809-02;6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]uran-2-one;6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one;NCGC00179809-02_C15H22O3_2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-6-(3-hydroxybutyl)-7-methyl-3-methylene-	250.156895	2.6015000000000006	missing	nihnp	pluskal_nih_12P_E8_id
JTHHOHSDOJJNFN-BNSHKVPBSA-N	JTHHOHSDOJJNFN	CC=C(C)C(=O)OC1C=CC(=O)OC1C=CC(O)C(C)O	C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/[C@H](O)[C@@H](C)O	NCGC00384506-01	NCGC00384506-01;NCGC00384506-01_C15H20O6_(2S,3S)-2-[(1E,3S,4R)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate	296.125988	0.6438999999999999	negative	nihnp	pluskal_nih_12P_E8_id
LOUPRKONTZGTKE-USWSZDBUSA-N	LOUPRKONTZGTKE	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(O)c1c2cc(OC)ccc2ncc1	6'-Methoxycinchonan-9-ol	6'-Methoxycinchonan-9-ol;SCHEMBL3139130;SCHEMBL21635534;ACon1_001800;CHEBI:181257;NCGC00180127-01;NCGC00384512-01;BRD-A25834361-001-01-1;NCGC00384512-01_C20H24N2O2_6'-Methoxycinchonan-9-ol;[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol	324.183778	2.22766	positive	nihnp	pluskal_nih_12P_E8_id
OSICWVVWEXKSBD-NDKINLCJSA-N	OSICWVVWEXKSBD	C=CC(C)(C)c1c2CC3C(c4c2c(ccc4)[nH]1)C(OC(C)=O)C(C)CN3C	C=CC(C)(C)c1c2C[C@@H]3[C@@H](c4c2c(ccc4)[nH]1)[C@@H](OC(C)=O)[C@H](C)CN3C	Fumigaclavine C	Fumigaclavine C;[(6Ar,9R,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate;CHEMBL4851211;CHEBI:181937;NCGC00384509-01;C20438;[(6aR,9R,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-g]quinolin-10-yl] acetate;NCGC00384509-01_C23H30N2O2_Ergolin-9-ol, 2-(1,1-dimethyl-2-propen-1-yl)-6,8-dimethyl-, acetate (ester), (8alpha,9beta)-	366.230728	3.560450000000002	positive	nihnp	pluskal_nih_12P_E8_id
MPDGHEJMBKOTSU-IYTIXWHISA-N	MPDGHEJMBKOTSU	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	18alpha-Glycyrrhetic acid	18alpha-Glycyrrhetic acid;MFCD00003706;Spectrum_000365;Spectrum2_000420;Spectrum3_000792;Spectrum4_000123;Spectrum5_001488;BSPBio_002524;KBioGR_000506;KBioSS_000845;DivK1c_000960;SPBio_000380;MEGxp0_001896;SCHEMBL18407108;ACon1_001955;HMS502P22;KBio1_000960;KBio2_000845;KBio2_003413;KBio2_005981;KBio3_001744;CHEBI:111169;NINDS_000960;1449-05-4;CCG-39958;SDCCGMLS-0066679.P001;IDI1_000960;NCGC00178621-01;NCGC00178621-02;NCGC00178621-04;(2S,4aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;BRD-A20256229-001-04-8;Q27190643;NCGC00178621-04_C30H46O4_Olean-12-en-30-oic acid, 3-hydroxy-11-oxo-, (3beta,5xi,9xi,18alpha)-	470.33961	6.412600000000007	positive	nihnp	pluskal_nih_12P_E8_id
LBRPLJCNRZUXLS-YTMAOMSOSA-N	LBRPLJCNRZUXLS	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21	C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21	MEGxp0_000868	MEGxp0_000868;ACon1_001920;NCGC00180002-03;BRD-A46082462-001-01-0;NCGC00180002-03_C26H30N2O8_Oxayohimban-21-one, 19,20-didehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-, (3beta,15beta,16alpha)-	498.200216	-0.0653399999999997	both	nihnp	pluskal_nih_12P_E8_id
LBRPLJCNRZUXLS-WVGNTDMYSA-N	LBRPLJCNRZUXLS	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21	C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21	ACon1_002208	ACon1_002208;NCGC00179722-03;NCGC00179722-03_C26H30N2O8_Oxayohimban-21-one, 19,20-didehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-, (16alpha)-	498.200216	-0.0653399999999997	both	nihnp	pluskal_nih_12P_E8_id
QPRQJOHKNJIMGN-OSFHQQMKSA-N	QPRQJOHKNJIMGN	CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(OC(CC(C)O)C(C)CC1=O)C2C	CC[C@@H]1C=CC=CC[C@H](C)C(O)[C@](C)(O)C(=O)[C@H](C)C(O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@]1(O[C@H](C[C@H](C)O)[C@H](C)CC1=O)[C@@H]2C	NCGC00384511-01_C45H72O12_(1S,4E,5'R,6R,6'R,7S,8R,10S,12R,14S,16S,18E,20E,22S,25R,27R,28R,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-5',6'-dihydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,3',9,13(4'H)-tetrone	NCGC00384511-01_C45H72O12_(1S,4E,5'R,6R,6'R,7S,8R,10S,12R,14S,16S,18E,20E,22S,25R,27R,28R,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-5',6'-dihydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,3',9,13(4'H)-tetrone	804.502378	5.061600000000006	negative	nihnp	pluskal_nih_12P_E8_id
VVLWYFUJJAWYBP-UHFFFAOYSA-N	VVLWYFUJJAWYBP	COC(O)(CC(C)C)C1Oc2c(O1)c(=O)[nH]c(C)c2	COC(O)(CC(C)C)C1Oc2c(O1)c(=O)[nH]c(C)c2	2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one	2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one;CHEBI:182660;NCGC00380936-01;NCGC00380936-01_C13H19NO5_1,3-Dioxolo[4,5-c]pyridin-4(5H)-one, 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-	269.126323	1.0820800000000002	both	nihnp	pluskal_nih_12P_E9_id
PPUVIGSDWLRHCY-PSOPSSQASA-N	PPUVIGSDWLRHCY	C=C1C(=O)OC2C1CCC(C)=C(CCC(=O)O)C2(C)O	C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O	Altamisic acid	Altamisic acid;NCGC00384515-01;3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid;NCGC00384515-01_C15H20O5_2H-Cyclohepta[b]furan-7-propanoic acid, 3,3a,4,5,8,8a-hexahydro-8-hydroxy-6,8-dimethyl-3-methylene-2-oxo-, (3aS,8R,8aR)-	280.131074	1.8103	negative	nihnp	pluskal_nih_12P_E9_id
IRPFOXRBPHCCTG-CZLFTNFUSA-N	IRPFOXRBPHCCTG	C=C1C(=O)OC2C1CCC(C)C1(CCC(=O)O1)C2(C)O	C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O	CHEBI:181820	CHEBI:181820;NCGC00380135-02;(3As,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione;(3aS,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]uran-7,5'-oxolane]-2,2'-dione;NCGC00380135-01!(3aS,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione;NCGC00380135-02_C15H20O5_Spiro[7H-cyclohepta[b]furan-7,2'(5'H)-furan]-2,5'(3H)-dione, octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, (3aS,6S,7R,8aR)-	280.131074	1.3409	negative	nihnp	pluskal_nih_12P_E9_id
CMIGVNMYXBHBKY-UHFFFAOYSA-N	CMIGVNMYXBHBKY	CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)CC1C(=O)OCC12O	CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)CC1C(=O)OCC12O	NCGC00347841-02	NCGC00347841-02;[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate;NCGC00347841-02_C22H28O6_Naphtho[1,2-c]furan-3(1H)-one, 5-(benzoyloxy)decahydro-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-	388.188589	2.270090000000001	missing	nihnp	pluskal_nih_12P_E9_id
DWQNDLRNUNNJHX-NZNOAPCVSA-N	DWQNDLRNUNNJHX	COC(=O)C1=CC(O)C(O)C(OC2OC(CO)C(O)C(O)C2OC(=O)C=Cc2ccccc2)C1	COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccccc2)C1	methyl (3R,4R,5R)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxycyclohexene-1-carboxylate	methyl (3R,4R,5R)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxycyclohexene-1-carboxylate;MEGxp0_000715;ACon1_000641;CHEBI:181094;NCGC00169503-01;NCGC00169503-02;BRD-K51659366-001-01-2;NCGC00169503-02_C23H28O11_1-Cyclohexene-1-carboxylic acid, 3,4-dihydroxy-5-[[2-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-, methyl ester, (3R,4R,5R)-	480.163162	-1.3940099999999964	both	nihnp	pluskal_nih_12P_E9_id
XQCGNURMLWFQJR-ZNDDOCHDSA-N	XQCGNURMLWFQJR	COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O	CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	CYMARIN	CYMARIN;508-77-0;K-Strophanthin-alpha;Cymarine;Stropheantin K;Strofantidina cimaroside;Alvonal MR;Strophanthidin-D-cymarosid;UNII-UK3LS8435E;Cymarin (VAN);CHEBI:4037;UK3LS8435E;Strofantidina cimaroside [Italian];WV 90043a;NSC 7522;Strophanthidin-D-cymarosid [German];EINECS 208-087-9;BRN 0101370;MEGxp0_001730;CHEMBL1075788;5-18-05-00129 (Beilstein Handbook Reference);Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-;5-beta-Card-20(22)-enolide, 3-beta-(beta-D-cymarosyloxy)-5,14-dihydroxy-19-oxo-;k-Strophanthin-.alpha.;AC1L9BRZ;NSC-7522;C30H44O9;CYMARIN [MI];CYMARIN [MART.];CYMARIN [WHO-DD];SCHEMBL641739;Cymarin, >=96% (HPLC);STOCK1N-53317;ACon0_000820;ACon1_001275;DTXSID20871714;BDBM50255121;MFCD00003669;Strophanthidin 3-O-beta-D-cymaroside;AKOS030503859;DB13240;SMP1_000086;NCGC00169509-01;NCGC00169509-02;HY-111934;CS-0094132;C08859;Q5199357;BRD-K08486545-001-01-8;(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;(3S,5S,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;3.BETA.-((2,6-DIDEOXY-3-O-METHYL-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-5.BETA.,14.BETA.-CARD-20(22)-ENOLIDE;NCGC00169509-02_C30H44O9_(3beta,5beta)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide	548.298533	2.4333000000000005	negative	nihnp	pluskal_nih_12P_E9_id
LOOFGUAWTZPQEG-BWSSPMROSA-N	LOOFGUAWTZPQEG	COC(=O)CC1C(C)(C)C(OC(=O)C(C)C)C2(O)C(=O)C1(C)C1CCC3(C)C(c4cocc4)OC(=O)CC3C13OC23	COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C(=O)[C@]1(C)C1CC[C@]3(C)C(CC(=O)O[C@H]3c3cocc3)[C@]13O[C@@H]32	Humilin B	Humilin B;CHEBI:182845;NCGC00380937-01_C31H40O10_(1S,2R,4S,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0~2,4~.0~4,13~.0~5,10~]octadec-17-yl 2-methylpropanoate;NCGC00380937-01;[(1S,2R,4S,9R,10R,14S,15S,17S)-9-(uran-3-yl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate;205683-99-4	572.262147	3.489990000000001	missing	nihnp	pluskal_nih_12P_E9_id
WPNLWBRKPZXVGD-ZZOAZOMRSA-N	WPNLWBRKPZXVGD	COC1C(O)C(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)O[C@@H](C)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	NCGC00384513-01	NCGC00384513-01;NCGC00384513-01_C42H64O19_(3beta,5alpha,9xi)-3-{[beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide	872.40418	-2.0623999999999905	both	nihnp	pluskal_nih_12P_E9_id
ICAOEYXCZNNQNW-UHFFFAOYSA-N	ICAOEYXCZNNQNW	O=C1Nc2ccccc2C(O)(c2ccccc2)C1O	O=C1Nc2ccccc2C(O)(c2ccccc2)C1O	NCGC00381143-01	NCGC00381143-01;NCGC00381143-01_C15H13NO3_2(1H)-Quinolinone, 3,4-dihydro-3,4-dihydroxy-4-phenyl-	255.089543	0.7454699999999999	missing	nihnp	pluskal_nih_12P_E10_id
JRWJBFDOAUKNJA-UHFFFAOYSA-N	JRWJBFDOAUKNJA	CC(=O)c1c(O)cc2cccc3OC(C)(O)Cc1c32	CC(=O)c1c(O)cc2cccc3OC(C)(O)Cc1c32	Beijinchrome D	Beijinchrome D;NCGC00381142-01;NCGC00381142-01_C15H14O4_1-(2,5-Dihydroxy-2-methyl-2,3-dihydrobenzo[de]chromen-4-yl)ethanone	258.089209	0.92874	negative	nihnp	pluskal_nih_12P_E10_id
CPDCJXCECPCPNL-UHFFFAOYSA-N	CPDCJXCECPCPNL	C=C(COC(=O)C(C)C)C1Oc2c(ccc(C(C)=O)c2)C1OC(=O)C(C)C	C=C(COC(=O)C(C)C)C1Oc2c(ccc(C(C)=O)c2)C1OC(=O)C(C)C	MEGxp0_001745	MEGxp0_001745;ACon1_000639;NCGC00168887-01;NCGC00168887-02;BRD-A74217705-001-01-4;2-[6-acetyl-3-(2-methylpropanoyloxy)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 2-methylpropanoate;NCGC00168887-02_C21H26O6_2-[6-Acetyl-3-(isobutyryloxy)-2,3-dihydro-1-benzofuran-2-yl]-2-propen-1-yl 2-methylpropanoate	374.172939	3.0740700000000016	positive	nihnp	pluskal_nih_12P_E10_id
FALZOOWSJAQSFX-OATHEDFASA-N	FALZOOWSJAQSFX	C=C1CCC2C(C)(C)CCCC2(C)C1CCC(=CC(=O)OC)COC(C)=O	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/C(=O)OC)COC(C)=O	methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate	methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate;MEGxp0_001665;ACon1_000127;CHEBI:181054;NCGC00180855-01;NCGC00180855-02;NCGC00180855-02_C23H36O4_2-Pentenoic acid, 3-[(acetyloxy)methyl]-5-[(1R,4aR,8aR)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-, methyl ester, (2Z)-	376.26136	5.227900000000005	missing	nihnp	pluskal_nih_12P_E10_id
OJPOTPLCXUWMGI-KNFYJXGCSA-N	OJPOTPLCXUWMGI	CC1OC(OC2C(OC(C#N)c3ccc(O)cc3)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(C#N)c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	SCHEMBL16148550	SCHEMBL16148550;NCGC00381068-01;NCGC00381068-01_C20H27NO11_{[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}(4-hydroxyphenyl)acetonitrile	457.158411	-2.891939999999998	both	nihnp	pluskal_nih_12P_E10_id
RLTDMRMWVUCOAI-BOVQQMIFSA-N	RLTDMRMWVUCOAI	CC(=CCCC(CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	MEGxp0_001112	MEGxp0_001112;ACon1_000970;CHEBI:182599;NCGC00169801-01;NCGC00169801-02;BRD-A50741078-001-01-0;(E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid;NCGC00169801-02_C30H46O4_Lanosta-8,24-dien-26-oic acid, 21-hydroxy-3-oxo-, (5xi,13alpha,14beta,17alpha,20S,24E)-	470.33961	6.724400000000007	negative	nihnp	pluskal_nih_12P_E10_id
YGLJLBFWQLNDEJ-ZAOKCOLMSA-N	YGLJLBFWQLNDEJ	C=C1CC2C3(C)C(=C(O)C(=O)C2(C)C2(C(=O)OC)C(=O)C(C)OC(=O)C12C)C(C)(C)C(=O)CC3O	C=C1CC2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C)C(C)(C)C(=O)CC3O	NCGC00381012-01	NCGC00381012-01;NCGC00381012-01_C26H32O9_4aH-Phenanthro[2,1-c]pyran-4a-carboxylic acid, 1,3,4,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-6,10-dihydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,5,8-tetraoxo-, methyl ester, (4aR,4bR,10aR,12aS)-	488.204633	2.0099	negative	nihnp	pluskal_nih_12P_E10_id
BOJFXYVLUIJBBV-ZQPAMCIESA-N	BOJFXYVLUIJBBV	CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C(=O)O)C(O)C(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O	C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C	NCGC00381072-01	NCGC00381072-01;NCGC00381072-01_C59H92O27_(3beta,5xi,9xi,15alpha,16alpha,21beta,22alpha)-22-Acetoxy-15,16,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl alpha-L-arabinopyranosyl-(1->3)-alpha-L-arabinopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid	1232.582598	-2.2202999999999813	both	nihnp	pluskal_nih_12P_E10_id
CDVMOSRXPDTXBF-LKVSRFHLSA-N	CDVMOSRXPDTXBF	CC1=CC(=O)C2C(C)(C)CCCC2(C)C1CO	CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CO	CHEBI:182254	CHEBI:182254;NCGC00381144-01;(4S,4AR)-4-(HYDROXYMETHYL)-3,4A,8,8-TETRAMETHYL-5,6,7,8A-TETRAHYDRO-4H-NAPHTHALEN-1-ONE;NCGC00381144-01_C15H24O2_(4S,4aR)-4-(Hydroxymethyl)-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone	236.17763	2.9565000000000023	missing	nihnp	pluskal_nih_12P_E11_id
WXCWCGGJYLUDJP-UHFFFAOYSA-N	WXCWCGGJYLUDJP	CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12	CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12	NCGC00381221-01	NCGC00381221-01;NCGC00381221-01_C19H20O3_3,9-Dimethyl-8-(3-methyl-2-buten-1-yl)dibenzo[b,d]furan-1,7-diol	296.141244	3.176950000000003	both	nihnp	pluskal_nih_12P_E11_id
HATJVFBKNDNVNS-MOSHPQCFSA-N	HATJVFBKNDNVNS	COc1cc(CC(=CNC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2	COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2	JV-379A	JV-379A;CHEBI:181530;NCGC00381286-01;N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide;NCGC00381286-01_C24H26N2O6_Acetamide, N-[(Z)-2-(acetylamino)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethenyl]-N-(2-oxo-3-phenylpropyl)-	438.179087	1.1075499999999998	positive	nihnp	pluskal_nih_12P_E11_id
XJOKJGJIQOUXDC-UHFFFAOYSA-N	XJOKJGJIQOUXDC	COc1c(C(=O)OC2C(CO)OC(OC3C(O)C(O)C(O)C(O)C3O)C(O)C2O)c(C)cc(O)c1	COc1c(C(=O)OC2C(CO)OC(OC3C(O)C(O)C(O)C(O)C3O)C(O)C2O)c(C)cc(O)c1	NCGC00381225-01	NCGC00381225-01;NCGC00381225-01_C21H30O14_2,3,4,5,6-Pentahydroxycyclohexyl 4-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)hexopyranoside	506.163556	-5.15731999999999	both	nihnp	pluskal_nih_12P_E11_id
FXPWZCUQBSEHTH-QZRFOHQJSA-N	FXPWZCUQBSEHTH	CC=CC=CC=CC(=O)OC1C(OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12	2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid	2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid;CHEBI:182078;NCGC00381147-01;NCGC00381147-01_C29H39NO8_2-{(4S,5S,5aS,9aS)-4-Methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[e]isoindol-2-yl}pentanedioic acid	529.267567	3.904700000000002	both	nihnp	pluskal_nih_12P_E11_id
PUIAUUSJWDDCLR-JBJHWARDSA-N	PUIAUUSJWDDCLR	CC=C(C)C(=O)OCC1OC(OC2C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)OC(COC(=O)C(C)=CC)C(O)C2O)C(O)C(O)C1O	C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NCGC00381148-01	NCGC00381148-01;NCGC00381148-01_C34H54O23_6-O-[(2E)-2-Methyl-2-butenoyl]-beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-2-butenoyl]-alpha-D-glucopyranosyl beta-D-glucopyranosyl-(1->2)-alpha-D-glucopyranoside	830.305588	-6.714599999999988	both	nihnp	pluskal_nih_12P_E11_id
WLZSOFWXYPEZCP-BXARTPBFSA-N	WLZSOFWXYPEZCP	CC1(C(=O)O)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C(=O)O)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1	NCGC00381223-01	NCGC00381223-01;NCGC00381223-01_C47H74O19_1-O-{(3beta,5xi,9xi,18xi)-3-[(2-O-Hexopyranosylpentopyranosyl)oxy]-29-hydroxy-28,29-dioxoolean-12-en-28-yl}hexopyranose	942.48243	-0.1556999999999895	both	nihnp	pluskal_nih_12P_E11_id
URJMGNSSKBNYIB-UTWQIWDUSA-N	URJMGNSSKBNYIB	CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(OC5OC(CO)C(O)C(O)C5O)CC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O	CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	NCGC00381285-01	NCGC00381285-01;NCGC00381285-01_C54H87NO22_Olean-12-en-28-oic acid, 16-(beta-D-glucopyranosyloxy)-3-[[O-beta-D-xylopyranosyl-(1->2)-O-alpha-L-arabinopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-, (3beta,5xi,9xi,16alpha,18xi)-	1101.571973	-1.076799999999988	both	nihnp	pluskal_nih_12P_E11_id
WKNXOKHAEDTQCX-CQSZACIVSA-N	WKNXOKHAEDTQCX	COc1c(OC)cc(C2Cc3c(C(=O)O2)c(O)ccc3)cc1	COc1c(OC)cc([C@H]2Cc3c(C(=O)O2)c(O)ccc3)cc1	Monomethylphylodulcin	Monomethylphylodulcin;(3R)-3-(3,4-dimethoxyphenyl)-8-hydroxy-3,4-dihydroisochromen-1-one;CHEBI:181293;NCGC00347419-02;Thunberginol H, >=90% (LC/MS-ELSD);NCGC00347419-02_C17H16O5_(3R)-3-(3,4-Dimethoxyphenyl)-8-hydroxy-3,4-dihydro-1H-isochromen-1-one	300.099774	1.31224	missing	nihnp	pluskal_nih_12P_E12_id
FMEUYRUWJWEFLP-UHFFFAOYSA-N	FMEUYRUWJWEFLP	NC(=O)c1ccc(OCC2NC(=O)C3CCCN3C2=O)cc1	NC(=O)c1ccc(OCC2NC(=O)C3CCCN3C2=O)cc1	NCGC00381426-01	NCGC00381426-01;NCGC00381426-01_C15H17N3O4_	303.121906	-0.863419999999999	missing	nihnp	pluskal_nih_12P_E12_id
JMUOPRSXUVOHFE-SYAFJHLCSA-N	JMUOPRSXUVOHFE	C=C(C)C(=O)OC1CC2=CC(CC(C)=CC3OC(=O)C(=C)C31)OC2=O	C=C(C)C(=O)O[C@H]1CC2=CC(C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O	MEGxp0_001842	MEGxp0_001842;NCGC00384526-01_C19H20O6_2-Propenoic acid, 2-methyl-, (3aR,4S,11E,12aR)-2,3,3a,4,5,9,10,12a-octahydro-11-methyl-3-methylene-2,7-dioxo-7H-9,6-methenofuro[2,3-f]oxacycloundecin-4-yl ester	344.125988	2.164	missing	nihnp	pluskal_nih_12P_E12_id
KLPUXMNQDCUPNO-DXKBKAGUSA-N	KLPUXMNQDCUPNO	COc1c(O)ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)c1	COc1c(O)ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1	Isorhapontin	Isorhapontin;CHEBI:6053;32727-29-0;(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;E-Isorhapontin;CHEMBL113339;MEGxp0_000822;ACon1_001069;DTXSID701031823;LMPK13090010;Isorhapontin, >=95% (LC/MS-ELSD);NCGC00169707-01;NCGC00169707-02;ISORHAPONTIGENIN 3-(.BETA.-D-GLUCOPYRANOSIDE);Q18352366;3,4',5-TRIHYDROXY-3'-METHOXYSTILBENE 3-O-.BETA.-D-GLUCOPYRANOSIDE;(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxy-3-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;.BETA.-D-GLUCOPYRANOSIDE, 3-HYDROXY-5-(2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)PHENYL, (E)-;3-HYDROXY-5-((1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)PHENYL .BETA.-D-GLUCOPYRANOSIDE;NCGC00169707-02_C21H24O9_3-Hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]phenyl beta-D-glucopyranoside	420.142032	-1.50356	negative	nihnp	pluskal_nih_12P_E12_id
MTYBVLBBQPTSAU-BQYQJAHWSA-N	MTYBVLBBQPTSAU	COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(C=CC(C)=O)cc(C)cc2O)c1C(=O)O	COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(/C=C/C(C)=O)cc(C)cc2O)c1C(=O)O	NCGC00381424-01	NCGC00381424-01;NCGC00381424-01_C26H30O8_3-(1-Acetoxy-3-methylbutyl)-6-{2-hydroxy-4-methyl-6-[(1E)-3-oxo-1-buten-1-yl]phenoxy}-2-methoxybenzoic acid	470.194068	3.3837400000000017	both	nihnp	pluskal_nih_12P_E12_id
ARNXUXYPWUWNPP-RXENORMESA-N	ARNXUXYPWUWNPP	CC(=O)OC(COC1OC(CO)C(O)C(O)C1O)C1(C)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1	CC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]3(C)[C@@H]2CC1	MEGxp0_001236	MEGxp0_001236;ACon0_000381;NCGC00347395-02;NCGC00347395-02_C28H46O9_(3beta,5beta,9beta,10alpha,13alpha,15R)-16-(beta-D-Galactopyranosyloxy)-3-hydroxypimar-8(14)-en-15-yl acetate	526.314183	1.6744999999999994	negative	nihnp	pluskal_nih_12P_E12_id
JBGBTPGEYVDMRV-UHFFFAOYSA-N	JBGBTPGEYVDMRV	COC(=O)C(CC1(OC(=O)C(C)C)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O	COC(=O)C(CC1(OC(=O)C(C)C)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O	CHEBI:181711	CHEBI:181711;NCGC00381419-01;NCGC00381419-01_C28H30N4O7_;[3-hydroxy-4-[3-methoxy-3-oxo-2-(4-oxoquinazolin-3-yl)propyl]-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl] 2-methylpropanoate	534.211449	2.78765	positive	nihnp	pluskal_nih_12P_E12_id
NRQCIBSGSINRCF-KNTRCKAVSA-N	NRQCIBSGSINRCF	CC12CCC(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(=C3COC(=O)C3)CCC12O	CC12CCC(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)/C(=C3/COC(=O)C3)CCC12O	NCGC00384525-01	NCGC00384525-01;NCGC00384525-01_C35H54O14_Card-17-enolide, 3-[(2-O-hexopyranosylhexopyranosyl)oxy]-14-hydroxy-, (17E)-	698.351356	-0.6031999999999957	negative	nihnp	pluskal_nih_12P_E12_id
PFTVGDRYNNORCU-UHFFFAOYSA-N	PFTVGDRYNNORCU	CC(=O)c1c(CC(=O)O)c(CCC(=O)O)c[nH]1	CC(=O)c1c(CC(=O)O)c(CCC(=O)O)c[nH]1	CHEBI:181826	CHEBI:181826;NCGC00381349-01;3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid;NCGC00381349-01_C11H13NO5_1H-Pyrrole-3-propanoic acid, 5-acetyl-4-(carboxymethyl)-	239.079373	0.6974699999999998	both	nihnp	pluskal_nih_12P_G2_id
ZITIZEOASAIDKB-VMPITWQZSA-N	ZITIZEOASAIDKB	CC(CC=CC(C)(C)O)C1CCC(C)(O)C(O)C1	CC(C/C=C/C(C)(C)O)C1CCC(C)(O)C(O)C1	NCGC00381348-01	NCGC00381348-01;NCGC00381348-01_C15H28O3_1,2-Cyclohexanediol, 4-[(3E)-5-hydroxy-1,5-dimethyl-3-hexen-1-yl]-1-methyl-	256.203845	2.2517000000000005	missing	nihnp	pluskal_nih_12P_G2_id
HRISLEUGLBNLRB-UHFFFAOYSA-N	HRISLEUGLBNLRB	CC1CCC2(C=O)C(CO)=CCCC2C1(C)CC(=O)O	CC1CCC2(C=O)C(CO)=CCCC2C1(C)CC(=O)O	CHEBI:182067	CHEBI:182067;NCGC00381353-01;2-[4a-formyl-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid;2-[4a-ormyl-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid;NCGC00381353-01_C16H24O4_[4a-Formyl-5-(hydroxymethyl)-1,2-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]acetic acid	280.167459	2.4113	negative	nihnp	pluskal_nih_12P_G2_id
ULYORUOZDMSXIJ-PTNGSMBKSA-N	ULYORUOZDMSXIJ	CC(=CCO)CCC1C(C)CCC2C(C)(C)CCCC12C	C/C(=C/CO)CCC1C(C)CCC2C(C)(C)CCCC12C	NCGC00381351-01	NCGC00381351-01;NCGC00381351-01_C20H36O_2-Penten-1-ol, 5-(decahydro-2,5,5,8a-tetramethyl-1-naphthalenyl)-3-methyl-, (2Z)-	292.276616	5.583900000000006	missing	nihnp	pluskal_nih_12P_G2_id
WGNDRSIKIXVFLD-HXYHFMIISA-N	WGNDRSIKIXVFLD	CC(C)C1CCC2(O)COC(=O)C2C1C=C(CO)C(=O)O	CC(C)[C@H]1CC[C@@]2(O)COC(=O)[C@H]2[C@@H]1/C=C(\CO)C(=O)O	(E)-2-(Hydroxymethyl)-3-[(3aalpha)-3-oxo-5beta-isopropyl-7aalpha-hydroxyoctahydroisobenzofuran-4alpha-yl]acrylic acid	(E)-2-(Hydroxymethyl)-3-[(3aalpha)-3-oxo-5beta-isopropyl-7aalpha-hydroxyoctahydroisobenzofuran-4alpha-yl]acrylic acid;CHEBI:182049;NCGC00381338-01;(E)-3-[(3aS,4S,5R,7aS)-7a-hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzouran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid;NCGC00381338-01_C15H22O6_(2E)-3-[(3aS,4S,5R,7aS)-7a-Hydroxy-5-isopropyl-3-oxooctahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)acrylic acid	298.141638	0.5759999999999998	positive	nihnp	pluskal_nih_12P_G2_id
RZQHWSDMLZHIRN-MCTPBCADSA-N	RZQHWSDMLZHIRN	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1	MEGxp0_001410	MEGxp0_001410;ACon1_000372;NCGC00169139-01;NCGC00169139-03;BRD-A02399294-001-01-4;NCGC00169139-03_C42H66O15_1-O-[(3beta,5xi,9xi,18xi)-3-(beta-D-Glucopyranuronosyloxy)-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	810.440171	1.381000000000003	negative	nihnp	pluskal_nih_12P_G2_id
GRNFGBBADZIGAQ-AAGSZODUSA-N	GRNFGBBADZIGAQ	CC1(C)CC(OC(=O)c2ccccc2)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1	SCHEMBL10014351	SCHEMBL10014351;NCGC00347604-02;NCGC00347604-02_C48H72O14_Pentopyranoside, (3beta,5xi,9xi,16beta,18xi,22beta)-22-(benzoyloxy)-16,28-dihydroxyolean-12-en-3-yl 3-O-hexopyranosyl-	872.492207	3.180390000000002	negative	nihnp	pluskal_nih_12P_G2_id
ODRFGSPTMBKUAY-KDUIZRCMSA-N	ODRFGSPTMBKUAY	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OCC(O)C(O)C7O)C(OC7OCC(O)(CO)C7O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O	MEGxp0_000188	MEGxp0_000188;ACon1_000194;NCGC00180793-01;NCGC00180793-02;BRD-A10582607-001-01-7;NCGC00180793-02_C52H82O23_1-O-[(3alpha,5xi,9xi,16alpha,18xi)-3-({3-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-4-O-(beta-D-xylopyranosyl)-beta-D-glucopyranuronosyl}oxy)-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	1074.524689	-1.6923999999999857	both	nihnp	pluskal_nih_12P_G2_id
ZLLQQKITWRWKTD-SPGJFGJESA-N	ZLLQQKITWRWKTD	COc1c(O)cc2c(c1O)C(=O)OC(C)C2O	COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2O	Lignicol	Lignicol;(3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one;CHEBI:189520;NCGC00381377-01;(3R,4S)-4,6,8-Trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one;NCGC00381377-01_C11H12O6_(3R,4S)-4,6,8-Trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one	240.063388	-0.7979500000000004	negative	nihnp	pluskal_nih_12P_G3_id
IWIANZLCJVYEFX-UHFFFAOYSA-N	IWIANZLCJVYEFX	O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1	O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1	prolylphenylalanine	prolylphenylalanine;3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoic Acid;(S)-3-Phenyl-2-((S)-pyrrolidine-2-carboxamido)Propanoic acid;SCHEMBL601566;DTXSID70874553;N-(2-pyrrolidinylcarbonyl)phenylalanine;NCGC00381359-01;FT-0772039;NCGC00381359-01_C14H18N2O3_Phenylalanine, prolyl-	262.131742	0.4957899999999998	missing	nihnp	pluskal_nih_12P_G3_id
SCOXWKWLFRIELY-WEVVVXLNSA-N	SCOXWKWLFRIELY	CC1=CCCC(C)C(=O)CC2=C(C)C(=O)OC2(O)C1	CC1=C2CC(=O)C(C)CC/C=C(\C)CC2(O)OC1=O	(9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione	(9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione;CHEBI:182470;NCGC00381360-01;(9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]uran-2,5-dione;NCGC00381360-01_C15H20O4_(9E)-11a-Hydroxy-3,6,10-trimethyl-7,8,11,11a-tetrahydrocyclodeca[b]furan-2,5(4H,6H)-dione	264.136159	2.273800000000001	negative	nihnp	pluskal_nih_12P_G3_id
MNWVNHAXLQLPLU-UHFFFAOYSA-N	MNWVNHAXLQLPLU	CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C	CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C	NCGC00381369-01	NCGC00381369-01;NCGC00381369-01_C15H22O4_3a,7-Ethano-3aH-indene-4-carboxylic acid, octahydro-6-hydroxy-3,8,8-trimethyl-2-oxo-	266.151809	1.7093999999999998	negative	nihnp	pluskal_nih_12P_G3_id
VOXQNTWMJFAWIA-FNORWQNLSA-N	VOXQNTWMJFAWIA	O=C(C1OC1C=Cc1cc2c(cc1)OCO2)N1CCCCC1	O=C(C1OC1/C=C/c1cc2c(cc1)OCO2)N1CCCCC1	NCGC00381368-01	NCGC00381368-01;NCGC00381368-01_C17H19NO4_{3-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-2-oxiranyl}(1-piperidinyl)methanone	301.131408	1.22887	positive	nihnp	pluskal_nih_12P_G3_id
XAFFBHRHOULDSM-UHFFFAOYSA-N	XAFFBHRHOULDSM	CC1(C(=O)O)CCCC2(C)C3=CCC4CC3(CCC12)CC4CO	CC1(C(=O)O)CCCC2(C)C3=CCC4CC3(CCC12)CC4CO	CHEBI:182143	CHEBI:182143;NCGC00381358-01;NCGC00381358-01_C20H30O3_;14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid	318.219495	4.012500000000005	missing	nihnp	pluskal_nih_12P_G3_id
HAMGMFWBTYYRFD-UHFFFAOYSA-N	HAMGMFWBTYYRFD	COC(=O)CC1OC(C)C2=C(O)c3c(cccc3O)C(=O)C23OC13	COC(=O)CC1OC(C)C2=C(O)c3c(cccc3O)C(=O)C23OC13	NCGC00381362-01	NCGC00381362-01;NCGC00381362-01_C17H16O7_	332.089603	0.7737699999999998	missing	nihnp	pluskal_nih_12P_G3_id
LZFAKLRMOSESLF-UHFFFAOYSA-N	LZFAKLRMOSESLF	CC(=O)OC(CSC1CCC(=O)OC(C)CCC(=O)C1)C(=O)O	CC(=O)OC(CSC1CCC(=O)OC(C)CCC(=O)C1)C(=O)O	NCGC00381367-01	NCGC00381367-01;NCGC00381367-01_C15H22O7S_2-Acetoxy-3-[(10-methyl-2,7-dioxo-5-oxecanyl)sulfanyl]propanoic acid	346.108624	1.5694	missing	nihnp	pluskal_nih_12P_G3_id
QXUANCZURDYUIT-UHFFFAOYSA-N	QXUANCZURDYUIT	CC1CC(O)CC(C)(C)C1(O)CCO	CC1CC(O)CC(C)(C)C1(O)CCO	NCGC00381391-01	NCGC00381391-01;NCGC00381391-01_C11H22O3_1-(2-Hydroxyethyl)-2,2,6-trimethyl-1,4-cyclohexanediol	202.156895	0.9168999999999998	missing	nihnp	pluskal_nih_12P_G4_id
DTLKTHCXEMHTIQ-DBCNHVMASA-N	DTLKTHCXEMHTIQ	C=CC=CC1OCC(C=CC=CC)C1O	C=C/C=C/[C@@H]1OC[C@H](/C=C/C=C/C)[C@H]1O	Aureonitol	Aureonitol;71774-51-1;(-)-Aureonitol;23F04FI61S;(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-ol;3-Furanol, 2-(1,3-butadien-1-yl)tetrahydro-4-(1,3-pentadien-1-yl)-, (2S,3R,4S)-;UNII-23F04FI61S;CHEMBL4852954;DTXSID601038840;MFCD27976677;AKOS030213172;NCGC00381388-01;Q27253745;(2S,3R,4S)-2-[(1E)-buta-1,3-dien-1-yl]-4-[(1E,3E)-penta-1,3-dien-1-yl]oxolan-3-ol;NCGC00381388-01_C13H18O2_3-Furanol, 2-[(1E)-1,3-butadien-1-yl]tetrahydro-4-[(1E,3E)-1,3-pentadien-1-yl]-, (2S,3R,4S)-	206.13068	2.2368	missing	nihnp	pluskal_nih_12P_G4_id
TVDMUSYVWJLIDK-PSOPSSQASA-N	TVDMUSYVWJLIDK	CC(C)=C1CC2(C)C(=CC1=O)CCC(O)C2C	CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C	ISOPETASOL	ISOPETASOL;(+)-Isopetasol;469-67-0;3612JYH60G;(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one;UNII-3612JYH60G;Eremophila-7(11),9-dien-8-one, 3alpha-hydroxy-;CHEBI:181653;NCGC00381379-01;Q27256502;EREMOPHILA-7(11),9-DIEN-8-ONE, 3.ALPHA.-HYDROXY-;2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR,5R,6R)-;2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR-(4A.ALPHA.,5.ALPHA.,6.BETA.))-;NCGC00381379-01_C15H22O2_(4aR,5R,6R)-6-Hydroxy-3-isopropylidene-4a,5-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone	234.16198	3.0191000000000017	positive	nihnp	pluskal_nih_12P_G4_id
BNQKFYXFHDIERD-UHFFFAOYSA-N	BNQKFYXFHDIERD	CC(=O)NC(Cc1c[nH]c2c1c(=O)cccc2)C(=O)O	CC(=O)NC(Cc1c[nH]c2c1c(=O)cccc2)C(=O)O	CHEBI:182365	CHEBI:182365;NCGC00381382-01;2-acetamido-3-(4-oxo-1H-cyclohepta[b]pyrrol-3-yl)propanoic acid;NCGC00381382-01_C14H14N2O4_Cyclohepta[b]pyrrole-3-propanoic acid, alpha-(acetylamino)-1,4-dihydro-4-oxo-	274.095357	1.0766600000000002	both	nihnp	pluskal_nih_12P_G4_id
DCLHFFDLHGUMDU-UHFFFAOYSA-N	DCLHFFDLHGUMDU	C=C1C(O)CCC2(C)CC3(OC)OC(=O)C(C)=C3CC12	C=C1C(O)CCC2(C)CC3(OC)OC(=O)C(C)=C3CC12	NCGC00381385-01	NCGC00381385-01;NCGC00381385-01_C16H22O4_	278.151809	2.3296	missing	nihnp	pluskal_nih_12P_G4_id
ZAXZBJSXSOISTF-LYFQSNBGSA-N	ZAXZBJSXSOISTF	CC1=CC2OC3C(O)C(O)C(C)(C2(CO)CC1O)C31CO1	CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1O)[C@]31CO1	T-2 Tetraol	T-2 Tetraol;T-?2 Tetraol;34114-99-3;T-2 toxin tetraol;Z00UFS2AP1;Toxin T 2 tetraol;(2R,2'S,3R,4S,5S,5AR,7S,9aR)-5a-(hydroxymethyl)-5,8-dimethyl-2,3,4,5,5a,6,7,9a-octahydrospiro[2,5-methanobenzo[b]oxepine-10,2'-oxirane]-3,4,7-triol;3-alpha,4-beta,8-alpha,15-Tetrahydroxy-12,13-epoxytrichothec-9-ene;Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, (3.alpha.,4.beta.,8.alpha.)-;T2 toxin Tetraol;UNII-Z00UFS2AP1;CHEMBL152377;SCHEMBL22463071;HY-N6721;Trichothec-9-ene, 12,13-epoxy-3-alpha,4-beta,8-alpha,15-tetrahydroxy-;NCGC00381381-01;AS-78585;CS-0099765;Trichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol, 12,13-epoxy-;(3.ALPHA.,4.BETA.,8.ALPHA.)-12,13-EPOXYTRICHOTHEC-9-ENE-3,4,8,15-TETROL;Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, (3alpha,4beta,8alpha)-;NCGC00381381-01_C15H22O6_(3beta,4alpha,8alpha)-12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol	298.141638	-1.0459000000000007	negative	nihnp	pluskal_nih_12P_G4_id
ACXLVKYMISNUFD-UHFFFAOYSA-N	ACXLVKYMISNUFD	CC1(C=O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3	CC1(C=O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3	ent-17-Hydroxy-16beta-kauran-19-al	ent-17-Hydroxy-16beta-kauran-19-al;CHEBI:170114;Ent-17-Hydroxy-16b-kauran-19-al;NCGC00381390-01;14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde;14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbaldehyde;NCGC00381390-01_C20H32O2_17-Hydroxykauran-18-al	304.24023	4.206700000000004	missing	nihnp	pluskal_nih_12P_G4_id
PUFYSEQCTZERQM-UHFFFAOYSA-N	PUFYSEQCTZERQM	CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C)CCC(O)C21C	CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C)CCC(O)C21C	1,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one	1,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one;CHEBI:181239;NCGC00381378-01;1,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-][1]benzouran-9-one;NCGC00381378-01_C20H30O4_1,10a-Dihydroxy-4,4,7,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-9(1H)-one	334.214409	3.0276000000000014	both	nihnp	pluskal_nih_12P_G4_id
FIFRJJLOOYYYOZ-UHFFFAOYSA-N	FIFRJJLOOYYYOZ	CC(=O)C1CCC(=O)N1Cc1ccccc1	CC(=O)C1CCC(=O)N1Cc1ccccc1	5-acetyl-1-benzylpyrrolidin-2-one	5-acetyl-1-benzylpyrrolidin-2-one;1784053-91-3;NCGC00381395-01_C13H15NO2_(5S)-5-Acetyl-1-benzyl-2-pyrrolidinone;CHEBI:182710;NCGC00381395-01;EN300-6730351	217.110279	1.71189	positive	nihnp	pluskal_nih_12P_G5_id
DCFDRCCHOOORSB-UHFFFAOYSA-N	DCFDRCCHOOORSB	CC1CCC2C(C(=O)O)=CC3CC(C)(C)CC132	CC1CCC2C(C(=O)O)=CC3CC(C)(C)CC132	CHEBI:181155	CHEBI:181155;NCGC00381403-01;2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid;NCGC00381403-01_C15H22O2_1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid	234.16198	3.479700000000002	positive	nihnp	pluskal_nih_12P_G5_id
LQZXAHKUYJVAAR-UHFFFAOYSA-N	LQZXAHKUYJVAAR	CC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12	CC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12	3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid	3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid;CHEBI:181533;NCGC00381404-01;NCGC00381404-01_C14H22O3_2-Naphthalenecarboxylic acid, 3,4,4a,5,6,7,8,8a-octahydro-3-hydroxy-5,5,8a-trimethyl-	238.156895	2.5946000000000007	negative	nihnp	pluskal_nih_12P_G5_id
GRRDEVSJWVNFRW-UHFFFAOYSA-N	GRRDEVSJWVNFRW	CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O	CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O	NCGC00381392-01	NCGC00381392-01;NCGC00381392-01_C15H20O5_	280.131074	0.5867999999999998	negative	nihnp	pluskal_nih_12P_G5_id
PQZAVXWUUFLUKB-UHFFFAOYSA-N	PQZAVXWUUFLUKB	C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12	C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12	1.beta.-Acetoxyeudesma-4(15),7(11)-dien-8.alpha.,12-olide	1.beta.-Acetoxyeudesma-4(15),7(11)-dien-8.alpha.,12-olide;NCGC00381393-01;NCGC00381393-01_C17H22O4_3,8a-Dimethyl-5-methylene-2-oxo-2,4,4a,5,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-8-yl acetate	290.151809	2.926300000000001	positive	nihnp	pluskal_nih_12P_G5_id
WENIPMPCVBSESB-VTKKNFPDSA-N	WENIPMPCVBSESB	CCC(C)C=C(C)C=CC(=O)C1CCC(O)C(C)(O)C1=O	CCC(C)/C=C(C)/C=C/C(=O)C1CCC(O)C(C)(O)C1=O	CHEBI:182428	CHEBI:182428;NCGC00381398-01;6-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-2,3-dihydroxy-2-methylcyclohexan-1-one;NCGC00381398-01_C17H26O4_6-[(2E,4E)-4,6-Dimethyl-2,4-octadienoyl]-2,3-dihydroxy-2-methylcyclohexanone	294.183109	2.1951000000000005	positive	nihnp	pluskal_nih_12P_G5_id
FSLWKIHHQUNBQK-LDGRNEMHSA-N	FSLWKIHHQUNBQK	C=C1CCC2C(C)(C=O)CCCC2(C)C1CCC(C)=CCO	C=C1CCC2[C@](C)(CCC[C@@]2(C)C=O)[C@H]1CC/C(C)=C/CO	MEGxp0_000107	MEGxp0_000107;ACon1_002068;NCGC00179862-01;NCGC00179862-03;NCGC00179862-03_C20H32O2_1-Naphthalenecarboxaldehyde, decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1R,4aR,5S)-	304.24023	4.683000000000005	missing	nihnp	pluskal_nih_12P_G5_id
NDEDJEICWCDGNY-UHFFFAOYSA-N	NDEDJEICWCDGNY	COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O	COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O	NCGC00381396-01	NCGC00381396-01;3-BENZYL-3-HYDROXY-6-METHOXY-6-(2-METHYLPROPYL)PIPERAZINE-2,5-DIONE;1334405-51-4;NCGC00381396-01_C16H22N2O4_2,5-Piperazinedione, 3-hydroxy-6-methoxy-6-(2-methylpropyl)-3-(phenylmethyl)-	306.157957	0.4977899999999994	negative	nihnp	pluskal_nih_12P_G5_id
NUFXPJOTSOMKFZ-UHFFFAOYSA-N	NUFXPJOTSOMKFZ	CC(c1c[nH]c2ccccc12)C(O)C(=O)O	CC(c1c[nH]c2ccccc12)C(O)C(=O)O	2-hydroxy-3-(1H-indol-3-yl)butanoic acid	2-hydroxy-3-(1H-indol-3-yl)butanoic acid;21193-78-2;SCHEMBL7817298;CHEBI:182075;ALBB-009265;MFCD08848222;STK505786;AKOS005171947;NCGC00381429-01;LS-03027;2-hydroxy-3-(1H-indol-3-yl)butanoicacid;2-hydroxy-3-(1h-indol-3-yl) butanoic acid;CS-0314200;(2RS,3SR)-2-hydroxy-3-(indol-3-yl)butyric acid;1H-indole-3-propanoic acid, alpha-hydroxy-beta-methyl-;Z1508923100;NCGC00381429-01_C12H13NO3_1H-Indole-3-propanoic acid, alpha-hydroxy-beta-methyl-	219.089543	1.23377	negative	nihnp	pluskal_nih_12P_G6_id
FIOXBLMFCQXRMK-UHFFFAOYSA-N	FIOXBLMFCQXRMK	COC(=O)CC1CC2(C(=O)c3c(cccc3O)C2(O)C(=O)OC)C(C)O1	COC(=O)CC1CC2(C(=O)c3c(cccc3O)C2(O)C(=O)OC)C(C)O1	CHEBI:182242	CHEBI:182242;NCGC00381427-01;NCGC00381427-01_C18H20O8_;methyl 1,4-dihydroxy-5'-(2-methoxy-2-oxoethyl)-2'-methyl-3-oxospiro[indene-2,3'-oxolane]-1-carboxylate	364.115818	0.1041699999999999	both	nihnp	pluskal_nih_12P_G6_id
KRODDZHZLZSLCJ-NSCUHMNNSA-N	KRODDZHZLZSLCJ	CC1CC(O)C=CC(O)C(O)CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl	CC1CC(O)/C=C/C(O)C(O)CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl	MEGxm0_000374	MEGxm0_000374;NCGC00381414-01;NCGC00381414-01_C18H21ClO8_1H-2-Benzoxacyclotetradecin-1,11(12H)-dione, 13-chloro-3,4,5,8,9,10-hexahydro-5,8,9,14,16-pentahydroxy-3-methyl-, (6E)-	400.092495	-0.1934399999999997	negative	nihnp	pluskal_nih_12P_G6_id
GWEGFCVAOPNYPT-UHFFFAOYSA-N	GWEGFCVAOPNYPT	CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12	CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12	[6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate	[6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate;CHEBI:182755;NCGC00347836-02;[6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-][1]benzouran-5-yl] acetate;NCGC00347836-02_C22H32O7_Phenanthro[3,2-b]furan-9(1H)-one, 5-(acetyloxy)-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydro-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-	408.214803	1.5415999999999992	negative	nihnp	pluskal_nih_12P_G6_id
FCNYTFYALYEECS-UHFFFAOYSA-N	FCNYTFYALYEECS	COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)=C(C)C(OO)C3C=C(C)CCC(O)C1O	COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)=C(C)C(OO)C3C=C(C)CCC(O)C1O	NCGC00381428-01_C25H39NO7_(7E)-6-Hydroperoxy-11,12-dihydroxy-3-isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,6,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione	NCGC00381428-01_C25H39NO7_(7E)-6-Hydroperoxy-11,12-dihydroxy-3-isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,6,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione	465.272653	2.394	positive	nihnp	pluskal_nih_12P_G6_id
DRWAFTJWJQAXRC-UHFFFAOYSA-N	DRWAFTJWJQAXRC	CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O	CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O	NCGC00381417-01	NCGC00381417-01;NCGC00381417-01_C39H53N7O9_Pyrrolo[2,1-o][1,4,7,10,13,16,19]benzoheptaazacyclodocosine-6,9,12,15,18,23,26(5H)-heptone, 7,8,10,11,13,14,16,17,18a,19,20,21,24,25-tetradecahydro-13-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-10-methyl-24-(1-methylethyl)-16-(1-methylpropyl)-	763.390476	-0.2340399999999917	both	nihnp	pluskal_nih_12P_G6_id
NADMMFBMXKYHID-IPKBDRFQSA-N	NADMMFBMXKYHID	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(O)CC1C(CO)COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CC	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(O)CC1C(CO)COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\C	NCGC00381411-01	NCGC00381411-01;NCGC00381411-01_C43H62O24_(3Z)-3-Ethylidene-2-(hexopyranosyloxy)-4-(2-{2-[2-({2-[2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetoxy}methyl)-4-hydroxy-3-methylcyclopentyl]-3-hydroxypropoxy}-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylic acid	962.363103	-3.553499999999983	both	nihnp	pluskal_nih_12P_G6_id
HDYJIZJPCUNASC-KEMRUEESSA-N	HDYJIZJPCUNASC	CC1OC(OC2C(CO)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(C)(COC7OC(CO)C(O)C(O)C7O)O6)C(C)C54)C3)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5OC6(CC[C@@](C)(CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1OC1OC(CO)C(O)C(O)C1O	NCGC00381418-01	NCGC00381418-01;NCGC00381418-01_C63H102O33_	1386.630336	-7.198400000000024	missing	nihnp	pluskal_nih_12P_G6_id
QXTBAOJTASJFAD-UHFFFAOYSA-N	QXTBAOJTASJFAD	CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1CO	CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1CO	CHEBI:182932	CHEBI:182932;NCGC00381439-01;6-HYDROXY-4-(HYDROXYMETHYL)-3,4A,8,8-TETRAMETHYL-5,6,7,8A-TETRAHYDRO-4H-NAPHTHALEN-1-ONE;NCGC00381439-01_C15H24O3_1(4H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-	252.172545	1.9273	negative	nihnp	pluskal_nih_12P_G7_id
LZNVQLZWBFBDBG-UHFFFAOYSA-N	LZNVQLZWBFBDBG	CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O	CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O	CHEBI:182491	CHEBI:182491;NCGC00381448-01;1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid;NCGC00381448-01_C15H24O5_1-Naphthalenecarboxylic acid, 1,4,4a,5,6,7,8,8a-octahydro-1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-	284.162374	0.9278999999999996	negative	nihnp	pluskal_nih_12P_G7_id
ITDOFWOJEDZPCF-SZJIHULOSA-N	ITDOFWOJEDZPCF	CC=Cc1cc2c(OC(c3cc(OC)c(O)cc3)C2C)c(OC)c1	C/C=C/c1cc2c(O[C@H](c3cc(OC)c(O)cc3)[C@@H]2C)c(OC)c1	Isolicarin A	Isolicarin A;NCGC00381434-01;2-methoxy-4-[(2s,3r)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2yl]phenol;NCGC00381434-01_C20H22O4_2-Methoxy-4-{(2S,3R)-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol	326.151809	2.6659300000000004	missing	nihnp	pluskal_nih_12P_G7_id
KFFKMHLZUAKCOH-AATRIKPKSA-N	KFFKMHLZUAKCOH	CC=CC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(OC)cc(O)cc1C)C(O)C2	C/C=C/C1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(OC)cc(O)cc1C)C(O)C2	NCGC00381437-01	NCGC00381437-01;NCGC00381437-01_C22H24O7_6-Hydroxy-7-methyl-8-oxo-3-[(1E)-1-propen-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate	400.152203	1.7109799999999995	both	nihnp	pluskal_nih_12P_G7_id
IVYXJYNRIKSGRV-UHFFFAOYSA-N	IVYXJYNRIKSGRV	CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(C(=O)O)cccc1O	CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(C(=O)O)cccc1O	ACon1_000074	ACon1_000074;CHEBI:182298;NCGC00168819-01;NCGC00168819-02;BRD-A98704147-001-01-9;3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid;NCGC00168819-02_C24H27N3O7_Prolinamide, N-(4-hydroxybenzoyl)valyl-N-(2-carboxy-6-hydroxyphenyl)-	469.1849	0.7652499999999998	both	nihnp	pluskal_nih_12P_G7_id
PVCLMZBWMWIHKX-UHFFFAOYSA-N	PVCLMZBWMWIHKX	CC(=O)OC1CC(O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4cocc4)C(=O)C4OC423)C1(C)C	CC(=O)OC1CC(O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4cocc4)C(=O)C4OC423)C1(C)C	CHEBI:182898	CHEBI:182898;NCGC00381443-01;[14-acetyloxy-6-(furan-3-yl)-12-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate;[14-acetyloxy-6-(uran-3-yl)-12-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate;NCGC00381443-01_C30H40O8_Androstan-16-one, 3,7-bis(acetyloxy)-14,15-epoxy-17-(3-furanyl)-1-hydroxy-4,4,8-trimethyl-	528.272318	4.131790000000003	missing	nihnp	pluskal_nih_12P_G7_id
ZPKOPBUGDKNHJM-OXZZLBQESA-N	ZPKOPBUGDKNHJM	CC=C(C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	NCGC00381438-01	NCGC00381438-01;NCGC00381438-01_C29H48O22_alpha-D-Glucopyranoside, O-beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-alpha-D-glucopyranosyl O-beta-D-glucopyranosyl-(1->2)-	748.263723	-8.231699999999993	both	nihnp	pluskal_nih_12P_G7_id
YKXBRUJZXGRVCQ-SJYGTEHGSA-N	YKXBRUJZXGRVCQ	CN=C(N)NCCCCCC=C(C)CC(C)C1OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)C(C)=CCCC1C)CC(O)C2O	CN=C(N)NCCCCC/C=C(/C)CC(C)C1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C(C)=C/CCC1C)CC(O)C2O	MEGxm0_000052	MEGxm0_000052;ACon0_000802;NCGC00381432-01;3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid;NCGC00381432-01_C58H103N3O18_Propanedioic acid, mono[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-15-[(3Z)-9-[[imino(methylamino)methyl]amino]-1,3-dimethyl-3-nonen-1-yl]-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl] ester	1129.723663	3.281800000000008	both	nihnp	pluskal_nih_12P_G7_id
NHAQNKDEUQPSIX-JHMJBTLWSA-N	NHAQNKDEUQPSIX	CC1CC=CC(O)C(O)CCC=Cc2c(C(=O)O1)c(O)cc(O)c2	CC1C/C=C/C(O)C(O)CC/C=C/c2c(C(=O)O1)c(O)cc(O)c2	aigialomycin D	aigialomycin D;CHEMBL1173442;CHEBI:181649;BDBM50379081;NCGC00347808-02;(6E,12E)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one;NCGC00347808-02_C18H22O6_(5E,11E)-7,8,14,16-Tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one	334.141638	1.0839599999999996	negative	nihnp	pluskal_nih_12P_G8_id
SWJLTKXURNHVHE-NJHPPEEMSA-N	SWJLTKXURNHVHE	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1	MLS000876804	MLS000876804;SMR000440572;[5-chloranyl-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] ethanoate;[5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate;MEGxm0_000196;CHEMBL1471595;ACon0_000626;ACon1_000624;BDBM51741;CHEBI:182322;cid_12315418;HMS2269N11;REGID_for_CID_12315418;BS-1405;NCGC00168901-01;NCGC00168901-04;BRD-A71402194-001-01-3;acetic acid [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-6,8-diketo-7-methyl-isochromen-7-yl] ester;acetic acid [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2-benzopyran-7-yl] ester;NCGC00168901-03![5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate;NCGC00168901-04_C21H23ClO5_5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate	390.123402	4.2995000000000045	missing	nihnp	pluskal_nih_12P_G8_id
TWDKBDSVUUKABK-GBXCKJPGSA-N	TWDKBDSVUUKABK	CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)C12OC2c1ccccc1	CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)[C@@]12O[C@H]2c1ccccc1	(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione	(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione;ACon1_001626;NCGC00180312-01;NCGC00180312-03;BRD-K32782203-001-01-3;NCGC00180312-03_C24H17N3O3_Spiro[oxirane-2,7'(13'H)-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'H)-dione, 6'-methyl-3-phenyl-, (2S,3S)-	395.126991	3.5129300000000017	positive	nihnp	pluskal_nih_12P_G8_id
RUBLIKRGQGISNL-DXORJMCXSA-N	RUBLIKRGQGISNL	CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc3C(=O)NCc3c1O2	C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)NCc3c1O2	(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one	(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one;159096-43-2;CHEMBL3104974;DTXSID101346959;F1839-A;NCGC00347551-02;NCGC00347551-02_C23H31NO5_(2R,2'R,4a'S,6'S,7'R,8a'S)-4,6',7'-Trihydroxy-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one	401.220223	1.4244499999999998	both	nihnp	pluskal_nih_12P_G8_id
DFGYGTWTXGTQIC-GGCVLVMGSA-N	DFGYGTWTXGTQIC	CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3(O)C12C)C(C)C	CC(=O)NC(C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OCC3(O)[C@@]12C)C(C)C	ACon1_000262	ACon1_000262;NCGC00180730-01;NCGC00180730-03;BRD-A14559577-001-01-7;NCGC00180730-03_C22H33NO6_(5aS,9S,9aR)-9b-Hydroxy-6,6,9a-trimethyl-3-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-9-yl N-acetylvalinate	407.230788	2.119399999999999	both	nihnp	pluskal_nih_12P_G8_id
SAMXBYLRDCRTCV-HMSDUJDUSA-N	SAMXBYLRDCRTCV	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O	Isochromophilone IX	Isochromophilone IX;634920-03-9;ACon1_000757;DTXSID001346899;NCGC00169389-01;NCGC00169389-03;BRD-A46352604-001-01-6;4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid;NCGC00169389-03_C25H30ClNO6_2(6H)-Isoquinolinebutanoic acid, 7-(acetyloxy)-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7,8-dihydro-7-methyl-6,8-dioxo-	475.176165	4.449700000000004	both	nihnp	pluskal_nih_12P_G8_id
UVZZDDLIOJPDKX-KXYXOSITSA-N	UVZZDDLIOJPDKX	CN1C(=O)C23CC4C1(CN2CCC3(C)O)CC1(C(=O)Nc2c1ccc1c2OC=CC(C)(C)O1)C4(C)C	CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	MEGxm0_000074	MEGxm0_000074;SCHEMBL1547699;NCGC00347802-02;(1'S,6'R,7'R,8R)-6'-Hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione;NCGC00347802-02_C28H35N3O5_(1R,5R,7S,12R)-12-Hydroxy-4,4,4',4',12,14-hexamethyl-4'H,13H-spiro[9,14-diazatetracyclo[5.5.2.0~1,9~.0~3,7~]tetradecane-5,8'-[1,4]dioxepino[2,3-g]indole]-9',13(10'H)-dione	493.257671	1.4359600000000008	positive	nihnp	pluskal_nih_12P_G8_id
LAJRJVDLKYGLOO-HLRFMGGZSA-N	LAJRJVDLKYGLOO	CC1=CC(C)CC(C)C(Cc2cnco2)OC(=O)C(C)=CC(C)CC(C)C(Cc2cnco2)OC1=O	C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O	CHEBI:141379	CHEBI:141379;NCGC00347645-02;NCGC00347645-02_C28H38N2O6_1,9-Dioxacyclohexadeca-3,11-diene-2,10-dione, 3,5,7,11,13,15-hexamethyl-8,16-bis(5-oxazolylmethyl)-, (3E,5S,7R,8R,11E,13S,15R,16R)-	498.272987	5.3927800000000055	positive	nihnp	pluskal_nih_12P_G8_id
VBZYLQJSPMDPOO-UHFFFAOYSA-N	VBZYLQJSPMDPOO	CC1=CCC2C(C)(C)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O	CC1=CCC2C(C)(C)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O	CHEBI:181661	CHEBI:181661;NCGC00347620-02;1-[(2,5,5,8A-TETRAMETHYL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)METHYL]-4-(HYDROXYMETHYL)-7-OXABICYCLO[4.1.0]HEPT-3-ENE-2,5-DIOL;6-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol;NCGC00347620-02_C22H34O4_7-Oxabicyclo[4.1.0]hept-3-ene-2,5-diol, 4-(hydroxymethyl)-1-[(1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl)methyl]-	362.24571	2.967000000000001	negative	nihnp	pluskal_nih_12P_G9_id
GAIVGINVGXHEIA-ZAAJWPAISA-N	GAIVGINVGXHEIA	CCC(C)C=C(C)C=CC1=CC2=CC(=O)C3(C)OC(=O)C(C(C)=O)C3C2=CO1	CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1	Ochrephilone	Ochrephilone;53014-38-3;(6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;MLS000876965;SMR000440628;6H-Furo(2,3-h)-2-benzopyran-6,8(6aH)-dione, 9acetyl-3-((1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl)-9-9a-dihydro-6a-methyl;6H-Furo[2,3-h]-2-benzopyran-6,8(6aH)-dione, 9acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-9-9a-dihydro-6a-methyl;MEGxm0_000198;CHEMBL1570323;ACon0_000532;ACon1_000466;BDBM83238;cid_6451074;DTXSID101346747;HMS2271J14;NCGC00169052-01;NCGC00169052-03;(6aR,9R,9aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-9-ethanoyl-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione;(6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofur[2,3-h]isochromene-6,8-quinone;(6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h][2]benzopyran-6,8-dione;NCGC00169052-03_C23H26O5_6H-Furo[2,3-h]-2-benzopyran-6,8(6aH)-dione, 9-acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-9,9a-dihydro-6a-methyl-, (6aR,9R,9aR)-	382.178024	3.979000000000004	both	nihnp	pluskal_nih_12P_G9_id
ZRZQXSGEIJXJEO-RBBKRZOGSA-N	ZRZQXSGEIJXJEO	COc1ccc(C2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)C2OC)cc1	COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1	peniprequinolone	peniprequinolone;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydroquinolin-2(1H)-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one;MLS000876990;CHEMBL516699;MEGxm0_000249;ACon0_000817;ACon1_002367;CHEBI:181572;HMS2267M24;NCGC00169912-01;NCGC00169912-03;SMR000440679;BRD-K17006545-001-01-3;NCGC00169912-03_C22H25NO5_(3R,4R)-4,5-Dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-3,4-dihydro-2(1H)-quinolinone	383.173273	1.6429399999999996	both	nihnp	pluskal_nih_12P_G9_id
ZSVLMDBFFSSVAK-WJYWFEJASA-N	ZSVLMDBFFSSVAK	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(=O)NCc3c1O2	C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)NCc3c1O2	NCGC00169011-01	NCGC00169011-01;MEGxm0_000185;ACon0_000205;ACon1_000509;CHEBI:183933;NCGC00169011-03;BRD-A36325110-001-01-1;(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one;(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-uro[2,3-e]isoindole]-6'-one;NCGC00169011-03_C23H31NO4_Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one, 3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-, (2R,2'R,6'R,8a'S)-	385.225308	2.453650000000001	both	nihnp	pluskal_nih_12P_G9_id
QLJODMDSTUBWDW-UHFFFAOYSA-N	QLJODMDSTUBWDW	CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21	CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21	1-Naphthaleneheptanoic acid,1,2,6,7,8,8a-hexahydro-b,d-dihydroxy-2,6-dimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-, (bR,dR,1S,2S,6R,8S,8aR)-	1-Naphthaleneheptanoic acid,1,2,6,7,8,8a-hexahydro-b,d-dihydroxy-2,6-dimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-, (bR,dR,1S,2S,6R,8S,8aR)-;SCHEMBL4320913;CHEMBL3187243;ACon1_000849;CHEBI:94971;DTXSID40868444;NCGC00169298-01;NCGC00169298-03;L-665465;BRD-A70155556-001-01-0;BRD-A70155556-001-03-6;BRD-A70155556-001-04-4;Q27166734;137767-34-1;7-[2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;7-{2,6-Dimethyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid;NCGC00169298-03_C24H38O6_7-{2,6-Dimethyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydro-1-naphthalenyl}-3,5-dihydroxyheptanoic acid	422.266839	3.715600000000002	positive	nihnp	pluskal_nih_12P_G9_id
OFOUJHGWJJEVMF-VHTKBEJDSA-N	OFOUJHGWJJEVMF	CC=CC=CC(O)=C1C(=O)C2(C)C3C(=C(O)C=CC=CC)C(=O)C4(C)C1C1(C)OC4(O)C3(C)OC12O	C/C=C/C=C/C(O)=C1C(=O)C2(C)C3/C(=C(O)/C=C/C=C/C)C(=O)[C@]4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@]21O	NCGC00381453-01_C28H32O8_(2E,4E,2'E,4'E)-1,1'-[(1R,7S,10S)-1,6,8,13-Tetrahydroxy-3,7,10,14-tetramethyl-2,9-dioxapentacyclo[8.4.0.0~3,8~.0~4,14~.0~7,11~]tetradeca-5,12-diene-5,12-diyl]bis(2,4-hexadien-1-one)	NCGC00381453-01_C28H32O8_(2E,4E,2'E,4'E)-1,1'-[(1R,7S,10S)-1,6,8,13-Tetrahydroxy-3,7,10,14-tetramethyl-2,9-dioxapentacyclo[8.4.0.0~3,8~.0~4,14~.0~7,11~]tetradeca-5,12-diene-5,12-diyl]bis(2,4-hexadien-1-one)	496.209718	3.254200000000003	missing	nihnp	pluskal_nih_12P_G9_id
MYLOBISKHDRNEW-DJJVHJNASA-N	MYLOBISKHDRNEW	COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC(C)=O)C(C)(C)C3C(CC12C)OC4=O	COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]12C)OC4=O	NCGC00381452-01	NCGC00381452-01;NCGC00381452-01_C28H36O8_Androsta-11,15-diene-14-carboxylic acid, 3-(acetyloxy)-6,19-epoxy-15-hydroxy-4,4,8,12,16-pentamethyl-17,19-dioxo-, methyl ester, (3alpha,6alpha,9xi,14beta)-	500.241018	3.832600000000003	both	nihnp	pluskal_nih_12P_G9_id
SYBLQDYULNRQHI-UHFFFAOYSA-N	SYBLQDYULNRQHI	CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C(O)c2ccc(O)cc2)NC(=O)CNC1=O	CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C(O)c2ccc(O)cc2)NC(=O)CNC1=O	9-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone	9-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone;NCGC00347713-02_C36H44N8O9_Cyclo(glycyltryptophylprolylglycylvalylglycyl-beta-hydroxytyrosyl);CHEBI:181703;NCGC00347713-02	732.323125	-2.3870499999999897	both	nihnp	pluskal_nih_12P_G9_id
ATNVDTZRLBHBKA-UHFFFAOYSA-N	ATNVDTZRLBHBKA	COC1C2=C(COC2=O)C2(C)CCCC(C)(CO)C2C1OC(=O)c1ccccc1	COC1C2=C(COC2=O)C2(C)CCCC(C)(CO)C2C1OC(=O)c1ccccc1	NCGC00380157-01	NCGC00380157-01;NCGC00380157-01_C23H28O6_6-(Hydroxymethyl)-4-methoxy-6,9a-dimethyl-3-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydronaphtho[1,2-c]furan-5-yl benzoate	400.188589	2.8442900000000018	missing	nihnp	pluskal_nih_12P_G10_id
YOWISNGQSRPIPP-DWRCERIWSA-N	YOWISNGQSRPIPP	CC=CC=CC=CC(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12	NCGC00380082-01	NCGC00380082-01;NCGC00380082-01_C23H30O6_2-Formyl-1-hydroxy-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid	402.204239	3.3739000000000017	negative	nihnp	pluskal_nih_12P_G10_id
JAGNFEYYASZAOT-XVYDYJIPSA-N	JAGNFEYYASZAOT	COC(=O)C=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	COC(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	NCGC00380152-01	NCGC00380152-01;NCGC00380152-01_C22H28O7_	404.183503	2.2440999999999995	negative	nihnp	pluskal_nih_12P_G10_id
UACMAGSKOROYGI-BLHCBFLLSA-N	UACMAGSKOROYGI	CC1=CC2(O)C=CC(C)(O)CC(O)C=CC(=O)OC23C(=O)NC(CC(C)C)C3C1C	CC1=CC2(O)/C=C/C(C)(O)CC(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C	NCGC00380155-01	NCGC00380155-01;NCGC00380155-01_C23H33NO6_	419.230788	1.3841999999999992	missing	nihnp	pluskal_nih_12P_G10_id
OKNPZRJNRSGKME-HUHXKEGASA-N	OKNPZRJNRSGKME	C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	(R)-Linalyl beta-vicianoside	(R)-Linalyl beta-vicianoside;MEGxp0_000911;ACon1_001874;CHEBI:139460;NCGC00180052-01;NCGC00180052-02;(r)-linalyl 6-O-alpha-l-arabinopyranosyl-beta-d-glucopyranoside;(2S,3R,4S,5S,6R)-2-[(3R)-3,7-Dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol;NCGC00180052-02_C21H36O10_beta-D-Glucopyranoside, (1R)-1-ethenyl-1,5-dimethyl-4-hexen-1-yl 6-O-alpha-L-arabinopyranosyl-	448.230847	-1.0426999999999982	both	nihnp	pluskal_nih_12P_G10_id
CTBHKOAPXBDFPX-OUEZSCCGSA-N	CTBHKOAPXBDFPX	COC(=O)CC1C2(C)C3=C(C)C(c4cocc4)CC3OC2C(O)C2C(C)(C(=O)OC)C=CC(=O)C21C	COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4cocc4)C[C@H]3O[C@@H]2[C@H](O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C	MEGxp0_001409	MEGxp0_001409;ACon0_000890;ACon1_001873;NCGC00180053-01;NCGC00180053-03;BRD-A62112751-001-01-4;NCGC00180053-03_C28H34O8_Methyl (2R,3aR,4aS,5R,6R,9aR,10S,10aR)-2-(3-furyl)-5-hydroxy-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-6-carboxylate	498.225368	3.296890000000002	positive	nihnp	pluskal_nih_12P_G10_id
WCVDAMPGHVHGQY-UHFFFAOYSA-N	WCVDAMPGHVHGQY	CC(O)(C(=O)C1CC1(CO)COC1OC(CO)C(O)C(O)C1O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC21C	CC(O)(C(=O)C1CC1(CO)COC1OC(CO)C(O)C(O)C1O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC21C	NCGC00380159-01	NCGC00380159-01;NCGC00380159-01_C33H52O13_	656.340792	-2.026099999999992	both	nihnp	pluskal_nih_12P_G10_id
PILWRMVFWRVMAP-KPFCIGHHSA-N	PILWRMVFWRVMAP	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1	ACon1_002082	ACon1_002082;NCGC00179850-01;NCGC00179850-02;BRD-A36624325-001-01-8;NCGC00179850-02_C42H66O16_Hexopyranose, 1-O-[(3beta,5xi,9xi)-3-(hexopyranuronosyloxy)-23,24-dihydroxy-28-oxoolean-12-en-28-yl]-	826.435086	0.3534000000000037	both	nihnp	pluskal_nih_12P_G10_id
JVUYBLROBHJEJN-NEPJUHHUSA-N	JVUYBLROBHJEJN	CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2=CO1	CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)C2=CO1	58957-07-6	58957-07-6;(7R,8R)-7,8-dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one;6H-2-Benzopyran-6-one, 7,8-dihydro-7,8-dihydroxy-3,5,7-trimethyl-, (7R-cis)-;NCGC00380309-01_C12H14O4_(7R,8R)-7,8-Dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one;CHEBI:181525;DTXSID701142276;NCGC00380309-01	222.089209	0.8153999999999999	positive	nihnp	pluskal_nih_12P_G11_id
AGWUSGPKXCAQOS-UHFFFAOYSA-N	AGWUSGPKXCAQOS	C=C(C)C1CC(O)C(C)C12CC(O)C1(C)OC1C2O	C=C(C)C1CC(O)C(C)C12CC(O)C1(C)OC1C2O	NCGC00380310-01	NCGC00380310-01;NCGC00380310-01_C15H24O4_	268.167459	0.8488	negative	nihnp	pluskal_nih_12P_G11_id
WEHZDNHJZBEGME-VHLITEQXSA-N	WEHZDNHJZBEGME	C=CC(C)(O)CCC=C(C)COC1OC(CO)C(O)C(O)C1O	C=CC(C)(O)CC/C=C(\C)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00380237-01	NCGC00380237-01;NCGC00380237-01_C16H28O7_6-Hydroxy-2,6-dimethyl-2,7-octadien-1-yl D-glucopyranoside;(3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol	332.183503	-0.5336000000000003	negative	nihnp	pluskal_nih_12P_G11_id
IXORZMNAPKEEDV-OBDJNFEBSA-N	IXORZMNAPKEEDV	C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	GIBBERELLIC ACID	"GIBBERELLIC ACID;Gibberellin A3;77-06-5;Gibberellin;Berelex;Brellin;Gibberellin X;Gib-Tabs;Gibberellic acid GA3;Gib-Sol;Gibreskol;Cekugib;Grocel;Pro-Gibb;Pro-Gibb Plus;Gibberellins A4A7;Gibefol;Gibrescol;Regulex;Ryzup;Gibberellins;Gibberellinsaeure;(+)-Gibberellic Acid;Activol GA;Pgr-iv;Acide gibberellique;GA3;Gibberelic acid;CHEBI:28833;Acide gibberellique [ISO-French];NCI-C55823;MFCD00079329;BU0A7MWB6L;Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-;Gibbrel;Gibberellic acid [BSI:ISO];AI3-52922;NSC-14190;NCGC00091033-01;Gibberellic acid 100 microg/mL in Acetonitrile;2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone;Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone;Gibberellate;(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone;(3S,3aR,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propenoazuleno(1,2-b)furan-4-carboxylic acid;(3S,3aS,4S,4aS,6S,8aR,8bR,11S)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid;(3S,3aS,4S,4aS,6S,8aR,8bR,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno[1,2-b]furan-4-carboxylic acid;(3S,3aS,4S,4aS,6S,8aS,8bS,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid;(3S,3aS,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propeno(1,2-b)furan-4-carboxylic acid;2beta,4aalpha,7-Trihydroxy-1beta-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone;2beta,4alpha,7-Trihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone;2beta,4alpha,7-Trihydroxy-1-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone;DTXCID40656;GIBERELLIN;2,4alpha,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10 beta-dicarboxylic acid 1,4alpha-lactone;Caswell No. 467;UNII-BU0A7MWB6L;DTXSID0020656;Gibberelate;Gibberelin;Gibberillate;GA [Plant Growth Regulator];Gibberellic acid [ISO:BSI];NSC14190;NSC19450;CCRIS 4820;Gibberillic acid;HSDB 712;Gibb-tabs;gibberellin 3;4psb;2,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-carboxylic acid 1-4-lactone;CAS-77-06-5;Gibberellin (GA);(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid;Gibb-3-ene-1, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-;Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-;EINECS 201-001-0;NSC 14190;EPA Pesticide Chemical Code 043801;GIBERILLIC ACID;BRN 0054346;Spectrum_000628;4q0k;SpecPlus_000148;2b-Hydroxygibberellin 1;GibberellinsA currencyure;PS49_SUPELCO;Prestwick0_000965;Prestwick1_000965;Prestwick2_000965;Prestwick3_000965;Spectrum2_000311;Spectrum3_001301;Spectrum4_001444;Spectrum5_000027;gibberellic acid (ga-3);bmse000317;SCHEMBL15577;BSPBio_000969;BSPBio_002961;KBioGR_001927;KBioSS_001108;10365-11-4;5-18-09-00269 (Beilstein Handbook Reference);MLS001055447;MLS002154076;DivK1c_006244;G7645_SIGMA;GIBBERELLIC ACID [MI];SPBio_000302;SPBio_002890;GIBBERELLIC ACID [ISO];BPBio1_001067;MEGxm0_000440;GIBBERELLIC ACID [HSDB];GIBBERELLIC ACID [INCI];GIBBERELLIC ACID, 90%;CHEMBL1232952;ACon0_000224;ACon1_000551;BCBcMAP01_000012;KBio1_001188;KBio2_001108;KBio2_003676;KBio2_006244;KBio3_002181;GIBBERELLIC ACID [USP-RS];HMS1571A11;HMS2098A11;HMS2231J16;HMS3039M06;HY-N1964;Tox21_202052;Tox21_303023;BDBM50561592;GEO-04261;MD-920;NSC-19450;s4766;AKOS025310145;CCG-208472;DB07814;SMP1_000136;NCGC00091033-02;NCGC00091033-03;NCGC00091033-04;NCGC00091033-05;NCGC00091033-06;NCGC00091033-07;NCGC00091033-09;NCGC00256446-01;NCGC00259601-01;(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid;AS-14216;NCI60_000922;SMR000686070;SMR001233386;AB00513979;CS-0018282;Gibberellin, 80% gibberellin A3 basis (TLC);EN300-19631964;Q411138;Gibberellic acid, 90% gibberellin A3 basis (HPLC);Gibberellic acid, PESTANAL(R), analytical standard;BRD-K92758126-001-05-5;BRD-K92758126-001-06-3;BRD-K92758126-001-17-0;6F94D8A8-3230-4AB5-93C1-46F5E84FE343;Gibberellic acid, United States Pharmacopeia (USP) Reference Standard;""Gibberellic Acid, Pharmaceutical Secondary Standard; Certified Reference Material"";(1.ALPHA.,2.BETA.,4A.ALPHA.,4B.BETA.,10.BETA.)-2,4A,7-TRIHYDROXY-1-METHYL-8-METHYLENEGIBB-3-ENE-1,10-DICARBOXYLIC ACID 1,4A-LACTONE;(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid;(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid;2,4.ALPHA.,7-TRIHYDROXY-1-METHYL-8-METHYLENEGIBB-3-ENE-1,10-DICARBOXYLIC ACID 1,4-.ALPHA.-LACTONE;2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid;Gibberellic acid, plant cell culture tested, BioReagent, >=90% gibberellin A3 basis (of total gibberellins.);NCGC00091033-09_C19H22O6_Activol"	346.141638	1.0271	negative	nihnp	pluskal_nih_12P_G11_id
CXOWUUUBWJFSRU-FKBVCAKVSA-N	CXOWUUUBWJFSRU	COc1ccc(C2OCC3OC(OC4C(O)CNC24)C(O)C3O)cc1	COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@H]4[C@@H]2NC[C@@H]4O)[C@H](O)[C@H]3O)cc1	Antibiotic AB3217A	Antibiotic AB3217A;139158-99-9;(1R,3S,4S,7R,8R,11R,12R,13R)-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol;8-(4-Methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol;AB 3217-A;AB-3217-A;DTXSID20930375;CHEBI:182239;NCGC00380307-01;4,12,13-Trihydroxy-8-(4-methoxyphenyl)-6-aza-2,9,14-trioxatricyclo(9.2.1.0(3,7))tetradecane;11-(4-Methoxyphenyl)decahydro-5H-5,8-epoxy[1,5]dioxecino[3,2-b]pyrrole-3,6,7-triol;5,8-Epoxy-5H-(1,5)dioxecino(3,2-b)pyrrole-3,6,7-triol, decahydro-11-(4-methoxyphenyl)-, (3S-(3R*,3aR*,5S*,6S*,7S*,8S*,11S*,11aS*))-;NCGC00380307-01_C17H23NO7_5,8-Epoxy-5H-[1,5]dioxecino[3,2-b]pyrrole-3,6,7-triol, decahydro-11-(4-methoxyphenyl)-, (3S,3aS,5R,6R,7R,8R,11R,11aR)-	353.147452	-1.5860199999999975	both	nihnp	pluskal_nih_12P_G11_id
JBFBTBFJYNNYPW-ZXWRBSQSSA-N	JBFBTBFJYNNYPW	CC=C1CN2CCC34C(=Nc5c3cc(OC)cc5)C2CC1C4(CO)C(=O)OC	C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC	MEGxp0_000336	MEGxp0_000336;ACon0_000897;CHEBI:182370;NCGC00347391-02;methyl (1S,12S,13E)-13-ethylidene-18-(hydroxymethyl)-4-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate;NCGC00347391-02_C22H26N2O4_2H-2,7a-Methanoindolo[2,3-a]quinolizine-13-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-13-(hydroxymethyl)-9-methoxy-, methyl ester, (2S,3E,7aS)-	382.189257	1.32717	positive	nihnp	pluskal_nih_12P_G11_id
VMCFTVWDHVWSOB-GXDHUFHOSA-N	VMCFTVWDHVWSOB	COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCC(O)C1O	COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\C)CCC(O)C1O	ACon1_000415	ACon1_000415;CHEBI:182270;NCGC00347575-02;BRD-A24254910-001-01-9;(9E)-5,6-Dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione;NCGC00347575-02_C25H39NO5_(7E)-11,12-Dihydroxy-3-isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione	433.282823	2.781800000000001	positive	nihnp	pluskal_nih_12P_G11_id
VPQXGRQIXIAIQO-UHFFFAOYSA-N	VPQXGRQIXIAIQO	C=C1CC2C3(C)C(OC(C)=O)CC(=O)OC(C)(C)C3C(O)C(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C	C=C1CC2C3(C)C(OC(C)=O)CC(=O)OC(C)(C)C3C(O)C(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C	NCGC00380238-01	NCGC00380238-01;NCGC00380238-01_C28H38O10_1H-Pyrano[3',4':5,6]naphth[2,1-c]oxepin-3,8,11(9H)-trione, 5,12-bis(acetyloxy)dodecahydro-13-hydroxy-1,1,5a,7a,9,11b-hexamethyl-7-methylene-	534.246497	2.2916	negative	nihnp	pluskal_nih_12P_G11_id
JGZDPLNVUOFETD-HWWQOWPSSA-N	JGZDPLNVUOFETD	C=C(C(=O)OC)C1CC=C2C=CC(=O)C(C)C2(C)C1	C=C(C(=O)OC)[C@@H]1CC=C2C=CC(=O)[C@H](C)[C@@]2(C)C1	MEGxp0_001661	MEGxp0_001661;NCGC00380444-01;NCGC00380444-01_C16H20O3_2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)-	260.141245	2.8333000000000013	missing	nihnp	pluskal_nih_12P_G12_id
ZAUMFTVHLHASMN-UHFFFAOYSA-N	ZAUMFTVHLHASMN	C=CC1(C)CC(O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO	C=CC1(C)CC(O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO	METHYL 2-[4-ETHENYL-2,6-DIHYDROXY-3-(3-HYDROXYPROP-1-EN-2-YL)-4-METHYLCYCLOHEXYL]PROP-2-ENOATE	METHYL 2-[4-ETHENYL-2,6-DIHYDROXY-3-(3-HYDROXYPROP-1-EN-2-YL)-4-METHYLCYCLOHEXYL]PROP-2-ENOATE;CHEBI:182486;NCGC00380515-01;NCGC00380515-01_C16H24O5_Cyclohexaneacetic acid, 4-ethenyl-2,6-dihydroxy-3-[1-(hydroxymethyl)ethenyl]-4-methyl-alpha-methylene-, methyl ester	296.162374	0.8143	positive	nihnp	pluskal_nih_12P_G12_id
OSDYZSDCSJYUFO-UHFFFAOYSA-N	OSDYZSDCSJYUFO	COC1=Cc2c(nc3n(c2=O)C(C)C(=O)NC3(O)C(C)C)OC=C1	COC1=Cc2c(nc3n(c2=O)C(C)C(=O)NC3(O)C(C)C)OC=C1	CHEBI:182579	CHEBI:182579;NCGC00380446-01;4-hydroxy-12-methoxy-7-methyl-4-propan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione;NCGC00380446-01_C16H19N3O5_11-Hydroxy-11-isopropyl-4-methoxy-8-methyl-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione	333.132471	0.9566600000000002	both	nihnp	pluskal_nih_12P_G12_id
OFQKTZRDRXZBON-UHFFFAOYSA-N	OFQKTZRDRXZBON	C=CC(C)(C)c1c(CC2NC(=O)C3=CCCN3C2=O)c2c(cc3OC(C)(C)C=Cc3c2)[nH]1	C=CC(C)(C)c1c(CC2NC(=O)C3=CCCN3C2=O)c2c(cc3OC(C)(C)C=Cc3c2)[nH]1	BS-1563	BS-1563;NCGC00347570-02;NCGC00347570-02_C26H29N3O3_3-{[2,2-Dimethyl-7-(2-methyl-3-buten-2-yl)-2,8-dihydropyrano[3,2-f]indol-6-yl]methyl}-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione	431.220892	2.917840000000001	positive	nihnp	pluskal_nih_12P_G12_id
IJLFVBWYDPGYDN-UHFFFAOYSA-N	IJLFVBWYDPGYDN	C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O	C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O	NCGC00380442-01	NCGC00380442-01;NCGC00380442-01_C25H30O7_3H-5,13b-Methano-1H-furo[3',4':6,7]heptaleno[3,2-c]pyran-1,4,9(3aH,7H)-trione, 5,6,6a,11,13,13a-hexahydro-3a,7-dihydroxy-3,5,7,11,11,13a-hexamethyl-14-methylene-	442.199153	2.1635000000000004	both	nihnp	pluskal_nih_12P_G12_id
STOYMKJWHHPSDH-RVDMUPIBSA-N	STOYMKJWHHPSDH	C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C(C)=CCOC(C)=O	C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O	NCGC00380512-01	NCGC00380512-01;NCGC00380512-01_C28H40O9_1(2H)-Naphthalenone, 2,7-bis(acetyloxy)-4-[(3E)-2,5-bis(acetyloxy)-3-methyl-3-penten-1-yl]octahydro-4a,8,8-trimethyl-3-methylene-	520.267233	3.878600000000003	positive	nihnp	pluskal_nih_12P_G12_id
RBCXKPQLDXSOQW-JTOHOHOHSA-N	RBCXKPQLDXSOQW	CC1CCC2(NC1)OC1C(=O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	CC1CCC2(NC1)OC1C(=O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C	NCGC00347408-02	NCGC00347408-02;NCGC00347408-02_C39H63NO12_15-Oxospirosolan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	737.435026	1.2218000000000035	both	nihnp	pluskal_nih_12P_G12_id
ZLOTZUGMLIVSJQ-XFFHRFSLSA-N	ZLOTZUGMLIVSJQ	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5C(=O)C=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)C=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O	MEGxp0_000370	MEGxp0_000370;NCGC00380513-01;NCGC00380513-01_C47H74O17_	910.492601	1.5503000000000045	both	nihnp	pluskal_nih_12P_G12_id
WQMBCGHXXVLQTE-CFVMTHIKSA-N	WQMBCGHXXVLQTE	C=C1CCCC2(C)CCC(O)(C(=C)C(=O)O)CC12	C=C1CCC[C@]2(C)CC[C@@](O)(C(=C)C(=O)O)C[C@@H]12	2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid	2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid;MEGxp0_001588;ACon1_000277;CHEBI:182363;NCGC00180717-01;NCGC00180717-02;BRD-K66971395-001-01-9;NCGC00180717-02_C15H22O3_2-Naphthaleneacetic acid, decahydro-2-hydroxy-4a-methyl-alpha,8-bis(methylene)-, (2S,4aR,8aS)-	250.156895	2.9048000000000007	negative	nihnp	pluskal_nih_13P_A2_id
SCUSKAVTYFDOEU-YLHHEPAUSA-N	SCUSKAVTYFDOEU	CC(O)CCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	4-(3-Hydroxybutyl)phenyl beta-D-glucopyranoside	4-(3-Hydroxybutyl)phenyl beta-D-glucopyranoside;CHEBI:167790;NCGC00385190-01;4-(4-Hydroxyphenyl)-2-butanol-4'-Glucoside;(2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00385190-01_C16H24O7_4-(3-Hydroxybutyl)phenyl beta-D-glucopyranoside	328.152203	-1.33842	negative	nihnp	pluskal_nih_13P_A2_id
WTURHHSEHGCTBS-OMKDOCLMSA-N	WTURHHSEHGCTBS	CC(=O)OC1CC2C(C=C(C)C(=O)C3(O)CC(C)C(OC(=O)c4ccccc4)C3C=C1C)C2(C)C	CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C	CHEBI:181076	CHEBI:181076;NCGC00385192-01;[(1R,3E,9R,10E,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate;NCGC00385192-01_C29H36O6_(2E,4aR,6R,7S,8E,10R)-10-Acetoxy-4a-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1a,4,4a,5,6,7,7a,10,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl benzoate	480.251189	4.6136900000000045	both	nihnp	pluskal_nih_13P_A2_id
GGNFGJZLCXTJLH-UHFFFAOYSA-N	GGNFGJZLCXTJLH	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1	HYDRANGENOSIDE C	HYDRANGENOSIDE C;74565-26-7;methyl 3-ethenyl-4-[[6-[2-(4-hydroxyphenyl)ethyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate;HYDRANGENOSIDE D;NSC360034;CHEMBL1980443;74565-25-6;NSC360071;NSC-360034;NSC-360071;NCGC00385509-01;NCGC00385509-01_C29H38O12_Methyl 2-(hexopyranosyloxy)-4-({6-[2-(4-hydroxyphenyl)ethyl]-4-oxotetrahydro-2H-pyran-2-yl}methyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate	578.236327	-0.0374199999999984	both	nihnp	pluskal_nih_13P_A2_id
BPYRVOCFRMKMIP-VNHOZMEZSA-N	BPYRVOCFRMKMIP	CC12CCC(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC1=CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O	C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	Xysmalorin	Xysmalorin;31387-88-9;3-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;DTXSID00953426;NCGC00385195-01;3-[(2-O-Hexopyranosylhexopyranosyl)oxy]-14-hydroxycarda-5,20(22)-dienolide;NCGC00385195-01_C35H52O14_Carda-5,20(22)-dienolide, 3-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-14-hydroxy-, (3beta)-	696.335706	-0.8271999999999955	both	nihnp	pluskal_nih_13P_A2_id
PKZLCDIEFSFXDK-HYBCLLSISA-N	PKZLCDIEFSFXDK	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385189-01	NCGC00385189-01;NCGC00385189-01_C44H68O19_Card-20(22)-enolide, 16-(acetyloxy)-3-[[O-hexopyranosyl-(1->6)-O-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-14-hydroxy-	900.43548	-0.6705999999999921	both	nihnp	pluskal_nih_13P_A2_id
CLQAMCIMWDLXGK-RHAWMLQDSA-N	CLQAMCIMWDLXGK	CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	112614-10-5	112614-10-5;NCGC00385193-01_C47H74O17_Olean-12-en-28-oic acid, 3-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->3)-O-[beta-D-xylopyranosyl-(1->2)]-beta-D-glucopyranuronosyl]oxy]-, (3beta,5xi,9xi,18xi)-;(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid;DTXSID501347642;112614-10-5 (name too long);NCGC00385193-01	910.492601	2.4652000000000034	both	nihnp	pluskal_nih_13P_A2_id
WYQVAPGDARQUBT-ZKFJACKJSA-N	WYQVAPGDARQUBT	CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C	C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C	MEGxp0_001200	MEGxp0_001200;ACon1_001087;NCGC00169689-01;NCGC00169689-02;BRD-A35052680-001-01-2;NCGC00169689-02_C48H78O19_beta-D-Glucopyranose, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3beta,5xi,9xi,18xi)-2,3,23-trihydroxy-28-oxours-12-en-28-yl]-	958.51373	-1.0327999999999866	both	nihnp	pluskal_nih_13P_A2_id
VOOYTQRREPYRIW-LBPRGKRZSA-N	VOOYTQRREPYRIW	COC1=CC(=O)OC(CCc2ccccc2)C1	COC1=CC(=O)O[C@@H](CCc2ccccc2)C1	Dihydrokavain	"Dihydrokavain;Dihydrokawain;587-63-3;Kavain, dihydro-;Kawain, dihydro-;Marindinin;7,8-Dihydrokawain;(+)-Dihydrokavain;7,8-Dihydro-kawain;(S)-(+)-7,8-Dihydrokavain;NW8ZGW9XRZ;2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (6S)-;(S)-4-methoxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one;DTXSID8033433;NSC-112163;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one;""7,8-Dihydrokawain;7,8-Dihydrokavain;Marindinin"";2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-phenethyl-;2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (S)-;UNII-NW8ZGW9XRZ;CCRIS 9371;NSC 112163;DIHYDROKAWAIN [MI];(6S)-5,6-Dihydro-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one;CHEMBL569329;MEGxp0_001719;SCHEMBL5672433;(S)-(+)-DIHYDROKAWAIN;ACon0_000958;ACon1_000519;CHEBI:157713;DTXCID501476403;HMS3887C05;HY-N0920;Tox21_201033;MFCD01694032;NSC112163;s9446;AKOS028109012;CCG-266804;CS-4244;NCGC00169002-01;NCGC00169002-05;NCGC00258586-01;AC-34187;CAS-587-63-3;MS-23329;(S)-(+)-7,8-Dihydrokavain, analytical standard;2H-Pyran-2-one,6-dihydro-4-methoxy-6-phenethyl-;Q-100678;BRD-K31961554-001-01-9;Q27285076;2H-Pyran-2-one,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (S)-;NCGC00169002-05_C14H16O3_(6S)-4-Methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one"	232.109944	2.4102900000000007	positive	nihnp	pluskal_nih_13P_A3_id
YKPUWZUDDOIDPM-SOFGYWHQSA-N	YKPUWZUDDOIDPM	COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1	COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1	Capsaicin	"Capsaicin;404-86-4;(E)-Capsaicin;Zostrix;Qutenza;CAPSAICINE;Axsain;Styptysat;Isodecenoic acid vanillylamide;E-CAPSAICIN;Ausanil;trans-Capsaicin;NGX-4010;trans-8-Methyl-N-vanillyl-6-nonenamide;Mioton;(E)-8-Methyl-N-vanillyl-6-nonenamide;FEMA No. 3404;C18H27NO3;Capsaicinoid;ALGRX 4975;Dolenon;Transacin;Ovocap;8-Methyl-N-vanillyl-trans-6-nonenamide;Capzasin-hp;Togarashi orenji;(Z)-Capsaicin;NCI-C56564;MFCD00017259;NSC 56353;Ratden pe 40;CHEBI:3374;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide;trans-Capsaicin-d3;Capsaicin (JAN/USP);6-Nonenamide, 8-methyl-N-vanillyl-, (E)-;NGX-1998;ZOSTRIX (TN);(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide;N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-trans-6-enamide;NSC-56353;1217899-52-9;Cntx-4975;(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide;6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6E)-;(e)-n-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide;ALGRX-4975;CHEMBL294199;S07O44R1ZM;DTXSID9020241;6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (E)-;NSC56353;Capsaicin [in oleoresin of capsicum];N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide;NCGC00017337-02;8-Methyl-N-Vanillyl-6-Nonenamide;8-Methyl-N-vanillyl-(trans)-6-nonenamide;(E)-N-((4-Hydroxy-3-methoxyphenyl)-methyl)-8-methyl-6-nonenamide;(E)-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide;6-Nonenamide, (E)-N-((4-hydroxy-3-methoxy-phenyl)methyl)-8-methyl;6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (E)-;7553-53-9;(E)-N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-8-METHYL-6-NONENAMIDE;Capsaicin [USAN];DTXCID30241;Caswell No. 158;Capsicine;Vanilloid;6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-;Capsaicin (in oleoresin of capsicum);(6E)-N-{[4-hydroxy-3-(methyloxy)phenyl]methyl}-8-methylnon-6-enamide;6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (6E)-;NGX 4010;CCRIS 1588;HSDB 954;SR-05000001861;EINECS 206-969-8;EPA Pesticide Chemical Code 070701;BRN 2816484;neurotoxic;UNII-S07O44R1ZM;Isodecenoate;""Zucapsaicin;Civamide;cis-Capsaicin"";N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide;Adlea;8-Methyl-N-vanillyl-6-nonenamide, (E)-;TNP00277;(E)-N-[(4-Hydroxy-3-methoxyphenyl)-methyl]-8-methyl-6-nonenamide;epsilon-capsaicin;capsacin(E);""Qutenza;Vanilloid"";Zostrix HP;Capsaicin,(S);4DY;CAS-404-86-4;Prestwick_204;Capsaicin (Natural);depletes Substance P;CAPSAICINOIDS;Citrus Aurantium 30%;starbld0019180;Capsaicin [USP:INN];CAPSAICIN [INN];CAPSAICIN [JAN];CAPSAICIN [MI];isoamyl4-methoxycinnamate;6-Nonenamide, (E)-;CAPSAICIN [HSDB];CAPSAICIN [INCI];Prestwick2_000879;Prestwick3_000879;Spectrum5_000538;CAPSAICIN [VANDF];CAPSAICIN, NATURAL;N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide, (E)-;CITRUS AURANTIUM PE;CAPSAICIN [MART.];UPCMLD-DP092;CAPSAICIN [USP-RS];CAPSAICIN [WHO-DD];SCHEMBL8085;SCHEMBL8086;MR3H3;BSPBio_000957;BSPBio_001548;BSPBio_002917;CAPSAICIN [EMA EPAR];MLS002154049;N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide;Capsaicin, analytical standard;SPECTRUM1501128;BPBio1_001053;GTPL2486;MEGxp0_001448;CAPSAICIN [ORANGE BOOK];Methyl-N-vanillyl-6-noneneamide;UPCMLD-DP092:001;UPCMLD-DP092:002;BDBM20461;BDBM86537;CHEBI:94524;HMS501B16;CAPSAICIN [USP MONOGRAPH];HMS1361N10;HMS1570P19;HMS1791N10;HMS1921H11;HMS1989N10;HMS2089N11;HMS2092D21;HMS2097P19;HMS2230O23;HMS3402N10;HMS3414F11;HMS3649N15;HMS3678F11;Pharmakon1600-01501128;8-Methyl-N-vanillyl-6E-nonenamide;AMY25669;NGX-3781;NGX-7325;NSC_2548;Tox21_110817;Tox21_200315;BBL027836;CCG-39657;CCG-39908;EI-125;HB1179;HY-10448A;LMFA08020085;NSC757844;s1990;STL372889;(E)8-methyl-N-vanillyl-6-Nonenamide;AKOS007930159;CS-1518;DB06774;KS-5181;NSC-757844;SDCCGMLS-0066678.P001;TQ-1018;Capsaicin 10 microg/mL in Acetonitrile;Capsaicin, >=95%, from Capsicum sp.;IDI1_000354;IDI1_034018;SMP2_000337;NCGC00017337-03;NCGC00017337-04;NCGC00017337-05;NCGC00017337-06;NCGC00017337-07;NCGC00017337-08;NCGC00017337-09;NCGC00017337-10;NCGC00017337-11;NCGC00017337-12;NCGC00017337-13;NCGC00017337-17;NCGC00017337-18;NCGC00090853-01;NCGC00090853-02;NCGC00090853-03;NCGC00090853-04;NCGC00090853-06;NCGC00090853-07;NCGC00090853-08;NCGC00090853-09;NCGC00090853-10;NCGC00090853-11;NCGC00090853-12;NCGC00257869-01;AC-10114;CAS_404-86-4;HY-10448;LS-14673;SMR000718774;SBI-0052593.P002;CS-0181240;M1149;(E)-8-Methyl-N-vanillyl-6-nonenamide(8cl);Capsaicin (8-Methyl-N-vanillyl-6-nonenamide);C-1700;C06866;D00250;AB00053098-11;AB00053098_12;Capsaicin, from Capsicum sp., >=50% (HPLC);EN300-7544118;CAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC];Q273169;SR-05000001861-1;SR-05000001861-4;SR-05000001861-5;SR-05000001861-6;SR-05000001861-9;BRD-K37056290-001-01-1;BRD-K50590187-001-06-6;Capsaicin, certified reference material, TraceCERT(R);N-(3-Methoxy-4-hydroxybenzyl)-8-methyl-6-nonenamide;Capsaicin, European Pharmacopoeia (EP) Reference Standard;(6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenamide #;Capsaicin, United States Pharmacopeia (USP) Reference Standard;""Capsaicin; 8-Methyl-N-vanillyl-trans-6-nonenamide; NGX-4010"";N-[(4-hydroxy-3-methoxyphenyl)methyl]-6E-8-methyl-nonenamide;N-(4-HYDROXY-3-METHOXYBENZYL)-8-METHYL-6-NONENAMIDE [FHFI];trans-N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide;6-nonenamide,n-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-,(6e)-;""Capsaicin, Pharmaceutical Secondary Standard; Certified Reference Material"";NCGC00017337-18_C18H27NO3_6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6E)-"	305.199094	2.8100700000000005	positive	nihnp	pluskal_nih_13P_A3_id
OMXHMQVMAFLCRB-UHFFFAOYSA-N	OMXHMQVMAFLCRB	COC(=O)c1cc(OC)c(OC(CO)C(O)c2cc(OC)c(O)cc2)cc1	COC(=O)c1cc(OC)c(OC(CO)C(O)c2cc(OC)c(O)cc2)cc1	CHEBI:181493	CHEBI:181493;NCGC00385007-02;Methyl 4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate;NCGC00385007-01!methyl 4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate;NCGC00385007-02_C19H22O8_Methyl 4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3-methoxybenzoate	378.131468	-0.28976	negative	nihnp	pluskal_nih_13P_A3_id
ZTDFZLVUIVPZDU-YBNUWZKKSA-N	ZTDFZLVUIVPZDU	C=C(C(=O)OC1CC(C)=CCCC(CO)=CC2OC(=O)C(=C)C21)C(O)CO	C=C(C(=O)O[C@H]1C/C(C)=C\CCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]12)C(O)CO	Cnicin	Cnicin;NCGC00385206-01_C20H26O7_(3aR,4S,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate	378.167853	0.9542999999999996	both	nihnp	pluskal_nih_13P_A3_id
BUHZTPLXMFRPCK-MBYZHAKNSA-N	BUHZTPLXMFRPCK	CC1=C2C(=O)C=C(COC3OC(CO)C(O)C(O)C3O)C2C2OC(=O)C(C)C2CC1	CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1	101921-35-1	101921-35-1;NCGC00385202-01;NCGC00385202-01_C21H28O9_	424.173332	-0.7837999999999998	negative	nihnp	pluskal_nih_13P_A3_id
BSGBVUOHKNZIES-AHUAPBNYSA-N	BSGBVUOHKNZIES	C=C1C(=O)OC2CC(C)C34CC5(C(=O)OC6CC(C)=C(C(C)CCCO)C(OC(=O)C(C)CC)C65)C(C(C)=C3CC12)C4OC(C)=O	C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C(C)CC)[C@H]65)[C@@H](C(C)=C3C[C@@H]12)[C@H]4OC(C)=O	NCGC00385198-01	NCGC00385198-01;NCGC00385198-01_C37H50O9_	638.345483	5.396900000000006	positive	nihnp	pluskal_nih_13P_A3_id
WUGDNVYHMVWTAP-GVBKEDSZSA-N	WUGDNVYHMVWTAP	CC(=O)OC1C(O)C(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)OC(C)C1OC(=O)C=Cc1ccccc1	CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1	MEGxp0_000232	MEGxp0_000232;NCGC00385207-01;NCGC00385207-01_C32H40O16_(1aS,1bS,2S,5aR,6S,6aS)-6-({3-O-Acetyl-6-deoxy-4-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-L-glucopyranoside	680.231635	-1.958109999999991	both	nihnp	pluskal_nih_13P_A3_id
WROHFEWGWYQNPP-UCDNYNMGSA-N	WROHFEWGWYQNPP	CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	CC(CCC1(O)OC2CC3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(O)CC5(C)C4CCC3(C)C2C1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Trigoneoside Xb	Trigoneoside Xb;(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[6,15-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol;CHEBI:192241;NCGC00385201-01;NCGC00385201-01_C45H76O19_(2alpha,3beta,5alpha,25S)-26-(beta-D-Glucopyranosyloxy)-2,22-dihydroxyfurostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	920.49808	-1.7807999999999875	both	nihnp	pluskal_nih_13P_A3_id
GKMFOEIZCLMZDE-UHFFFAOYSA-N	GKMFOEIZCLMZDE	C=C1C(=O)OC2C1CCC(=C)C1CC(OC(C)=O)C(=C)C12	C=C1C(=O)OC2C1CCC(=C)C1CC(OC(C)=O)C(=C)C12	(3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate	(3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate;SCHEMBL22305504;CHEBI:181766;NCGC00385219-01;(3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]uran-8-yl) acetate;NCGC00385219-01_C17H20O4_3,6,9-Tris(methylene)-2-oxododecahydroazuleno[4,5-b]furan-8-yl acetate	288.136159	2.5582000000000003	positive	nihnp	pluskal_nih_13P_A4_id
LEEDEKWKJVUWGA-AVFOEOQDSA-N	LEEDEKWKJVUWGA	O=C(C=Cc1ccc(O)cc1)NC(Cc1ccc(O)cc1)C(=O)O	O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O	NCGC00385225-01	NCGC00385225-01;(2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid;NCGC00385225-01_C18H17NO5_L-Tyrosine, N-[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-	327.110673	0.88886	positive	nihnp	pluskal_nih_13P_A4_id
QFYFLJZBZITPGX-IBEHDNSVSA-N	QFYFLJZBZITPGX	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(CCCO)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(CCCO)c1	DIHYDROCONIFERIN	DIHYDROCONIFERIN;17609-06-2;dihydroconiferyl alcohol glucoside;05864HE5OB;UNII-05864HE5OB;4-(3-hydroxypropyl)-2-methoxyphenyl beta-D-glucopyranoside;beta-D-Glucopyranoside, 4-(3-hydroxypropyl)-2-methoxyphenyl;CHEBI:85156;dihydroconiferyl alcohol-4-O-beta-D-glucopyranoside;Glucopyranoside, 4-(3-hydroxypropyl)-2-methoxyphenyl, beta-D-;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2-methoxyphenoxy]oxane-3,4,5-triol;CHEMBL460029;DTXSID401316600;NCGC00385227-01;Q27158365;.BETA.-D-GLUCOPYRANOSIDE, 4-(3-HYDROXYPROPYL)-2-METHOXYPHENYL;GLUCOPYRANOSIDE, 4-(3-HYDROXYPROPYL)-2-METHOXYPHENYL, .BETA.-D-;NCGC00385227-01_C16H24O8_beta-D-Glucopyranoside, 4-(3-hydroxypropyl)-2-methoxyphenyl	344.147118	-2.180729999999998	missing	nihnp	pluskal_nih_13P_A4_id
MQGBHJVUCRXIRM-UHFFFAOYSA-N	MQGBHJVUCRXIRM	CC(=O)OC1CC(C)C2(CCC3(CC(=O)OC3O)O2)C2(C)CCCC(C)(C)C12	CC(=O)OC1CC(C)C2(CCC3(CC(=O)OC3O)O2)C2(C)CCCC(C)(C)C12	CHEBI:181161	CHEBI:181161;NCGC00347826-02;NCGC00347826-02_C22H34O6_2-Hydroxy-2'',5'',5'',8a''-tetramethyl-5-oxododecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-4''-yl acetate	394.235539	3.3438000000000017	missing	nihnp	pluskal_nih_13P_A4_id
CDTIMEVVBBGLIF-OVUASUNJSA-N	CDTIMEVVBBGLIF	O=C(OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O)c1ccc(O)cc1	O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	139726-39-9	139726-39-9;NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside;DTXSID001347716;NCGC00385222-01;beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside;[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate	462.137341	-4.3424199999999935	positive	nihnp	pluskal_nih_13P_A4_id
YEERFDIHRXRKNF-LGBACTKYSA-N	YEERFDIHRXRKNF	O=C(OC1C2CC3OCC(O)(C1O)C2C(OC1OC(CO)C(O)C(O)C1O)O3)c1ccccc1	O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@@](O)([C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O3)[C@@H]1O)c1ccccc1	NCGC00385226-01	NCGC00385226-01;NCGC00385226-01_C22H28O12_(1R,5R,6S,7R,8S,9S)-9-(beta-D-Glucopyranosyloxy)-4,5-dihydroxy-2,10-dioxatricyclo[5.3.1.0~4,8~]undec-6-yl benzoate	484.158076	-2.585509999999996	missing	nihnp	pluskal_nih_13P_A4_id
PXBJHMFLTVPWQM-BJPXCADXSA-N	PXBJHMFLTVPWQM	CC1CCC2(O1)C(C)(C)CC(OC1OC(COC3OCC(O)(CO)C3O)C(O)C(O)C1O)CC2(C)O	CC1CCC2(O1)C(C)(C)CC(O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)O	NCGC00385224-01	NCGC00385224-01;NCGC00385224-01_C24H42O12_6-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-8-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	522.267627	-1.8548999999999949	positive	nihnp	pluskal_nih_13P_A4_id
DJBWDHVUJCXYBH-IBVGEFGBSA-N	DJBWDHVUJCXYBH	COc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O	COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	Sibiricose A1	Sibiricose A1;139726-40-2;[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate;CHEBI:139462;DTXSID301347715;HY-N8208;NCGC00385221-01;MS-30046;CS-0140305;1-O-beta-D-Fructofuranosyl-alpha-D-glucopyranose 6-[(E)-3-(3,5-dimethoxy-4-hydroxyphenyl)acrylate];NCGC00385221-01_C23H32O15_alpha-D-Glucopyranoside, beta-D-fructofuranosyl 6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-	548.17412	-4.85043999999999	positive	nihnp	pluskal_nih_13P_A4_id
WKKBRRFSRMDTJB-RNHVSHAASA-N	WKKBRRFSRMDTJB	C=C1CCC2C(C)(CO)CCCC2(C)C1CCC1=CCOC1=O	C=C1CCC2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O	3-[2-[2-Methylene-5,8aalpha-dimethyl-5alpha-(hydroxymethyl)decalin-1alpha-yl]ethyl]furan-2(5H)-one	3-[2-[2-Methylene-5,8aalpha-dimethyl-5alpha-(hydroxymethyl)decalin-1alpha-yl]ethyl]furan-2(5H)-one;CHEBI:182356;NCGC00385234-01;4-[2-[(1R,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-uran-5-one;NCGC00385234-01_C20H30O3_2(5H)-Furanone, 3-[2-[(1R,5R,8aS)-decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-	318.219495	4.021000000000004	missing	nihnp	pluskal_nih_13P_A5_id
BOJKULTULYSRAS-NPWGMBKGSA-N	BOJKULTULYSRAS	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O	14-Epiandrographolide, >=95% (LC/MS-ELSD)	14-Epiandrographolide, >=95% (LC/MS-ELSD);(3E,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one;142037-79-4;MEGxp0_000975;CHEMBL1951638;ACon0_000073;CHEBI:181559;NCGC00385235-01;NCGC00385235-01_C20H30O5_2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4R)-	350.209324	1.9626	negative	nihnp	pluskal_nih_13P_A5_id
OEUWSFOOMITSHN-UHFFFAOYSA-N	OEUWSFOOMITSHN	CC(C(=O)O)C1CCC2(C)C3C(=O)C=C4C(CCC(=O)C4(C)C)C3(C)CCC12C	CC(C(=O)O)C1CCC2(C)C3C(=O)C=C4C(CCC(=O)C4(C)C)C3(C)CCC12C	NCGC00385238-01	NCGC00385238-01;NCGC00385238-01_C25H36O4_	400.26136	5.060400000000005	negative	nihnp	pluskal_nih_13P_A5_id
MMQUESDXUKYFEN-OUKQBFOZSA-N	MMQUESDXUKYFEN	CC(C(O)C=CC(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C	CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C	NCGC00385237-01	NCGC00385237-01;NCGC00385237-01_C30H48O4_	472.35526	5.455600000000006	both	nihnp	pluskal_nih_13P_A5_id
CWDBCXIAEGDANA-HNKZIWPVSA-N	CWDBCXIAEGDANA	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC2(C)C1CCC(C)=CCO	C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)C(O)[C@H](O)C3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO	90851-25-5	90851-25-5;NCGC00385231-01;NCGC00385231-01_C26H44O8_{(1S,2R,4aS,5R,8aS)-2-Hydroxy-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenyl}methyl beta-D-threo-hexopyranoside	484.303618	1.2713999999999996	both	nihnp	pluskal_nih_13P_A5_id
SEOZHEFAHJQWFY-ONEGZZNKSA-N	SEOZHEFAHJQWFY	COc1c(O)ccc(CC(COC2OC(CO)C(O)C(O)C2O)c2c(O)c(OC)cc(C=CCO)c2)c1	COc1c(O)ccc(CC(COC2OC(CO)C(O)C(O)C2O)c2c(O)c(OC)cc(/C=C/CO)c2)c1	NCGC00385233-01	NCGC00385233-01;NCGC00385233-01_C26H34O11_2-{2-Hydroxy-5-[(1E)-3-hydroxy-1-propen-1-yl]-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)propyl hexopyranoside	522.210112	-1.7504699999999962	both	nihnp	pluskal_nih_13P_A5_id
YDZWHGJRWMQCDP-MIWFXODKSA-N	YDZWHGJRWMQCDP	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	NCGC00385230-01_C48H76O19_(3beta,5xi,9xi)-28-Hydroxy-28-oxoolean-12-en-3-yl beta-D-galactopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid	NCGC00385230-01_C48H76O19_(3beta,5xi,9xi)-28-Hydroxy-28-oxoolean-12-en-3-yl beta-D-galactopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid;(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid;126577-19-3;NCGC00385230-01	956.49808	0.7985000000000064	both	nihnp	pluskal_nih_13P_A5_id
GFGWLAXJMCZYEJ-GDJWPNRVSA-N	GFGWLAXJMCZYEJ	CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(C)C(O)C(O)C9O)C(C)(CO)C8CCC7(C)C5(C)CC6O)OC(C)C(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385241-01_C59H96O26_6-Deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-{(2beta,3beta,5xi,9xi,16alpha)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2,16,23-trihydroxy-28-oxoolean-12-en-28-yl}-beta-D-galactopyranose	NCGC00385241-01_C59H96O26_6-Deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-{(2beta,3beta,5xi,9xi,16alpha)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2,16,23-trihydroxy-28-oxoolean-12-en-28-yl}-beta-D-galactopyranose;121340-61-2;NCGC00385241-01	1220.618983	-2.5475999999999845	both	nihnp	pluskal_nih_13P_A5_id
RZGFUGXQKMEMOO-BSANDHCLSA-N	RZGFUGXQKMEMOO	O=C(O)CC1CCC(=O)C1CC=CCCO	O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO	12-hydroxyjasmonic acid	12-hydroxyjasmonic acid;140631-27-2;(-)-12-hydroxyjasmonic acid;{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid;(1R,2R)-12-hydroxyjasmonic acid;12-Hydroxyjasmonate;trans-12-hydroxyjasmonate;trans-12-hydroxyjasmonic acid;12OH-JA;SCHEMBL5912267;CHEBI:37420;DTXSID40420561;HY-N1033;CMC_13807;LMFA02020011;2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid;AKOS032948598;NCGC00385243-01;CS-0016297;C21385;C21669;Q27117137;2beta-[(Z)-5-Hydroxy-2-pentenyl]-3-oxocyclopentane-1alpha-acetic acid;Cyclopentaneacetic acid, 2-[(2Z)-5-hydroxy-2-pentenyl]-3-oxo-, (1R,2R)-;Cyclopentaneacetic acid, 2-(5-hydroxy-2-pentenyl)-3-oxo-, [1R-[1alpha,2beta(Z)]]-;NCGC00385243-01_C12H18O4_{(1R,2R)-2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxocyclopentyl}acetic acid	226.120509	1.3851	negative	nihnp	pluskal_nih_13P_A6_id
OWPORVMZZJAHEF-HGAYJYCDSA-N	OWPORVMZZJAHEF	CC1=CCC(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2OC(=O)C(C)C2CC1	C/C1=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@H]2OC(=O)[C@H](C)[C@@H]2CC1	CHEBI:182835	CHEBI:182835;NCGC00385247-01_C21H32O8_(3S,3aS,6E,9S,10E,11aS)-3,6,10-Trimethyl-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-9-yl beta-D-glucopyranoside;NCGC00385247-01;(3R,3aS,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one;(3R,3aS,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]uran-2-one	412.209718	0.4256999999999991	negative	nihnp	pluskal_nih_13P_A6_id
YKRGDOXKVOZESV-RMNZJSDUSA-N	YKRGDOXKVOZESV	CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O	C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:182725	CHEBI:182725;NCGC00180527-01;NCGC00180527-03;BRD-K82344215-001-01-7;[(1S,2S,3R,5R,6S,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate;NCGC00180527-03_C23H28O11_beta-D-Glucopyranoside, (1aR,2S,5S,5aR)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl	480.163162	-1.4122099999999986	both	nihnp	pluskal_nih_13P_A6_id
IFIQVSCCFRXSJV-ZIZFEDMCSA-N	IFIQVSCCFRXSJV	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O	MEGxp0_001111	MEGxp0_001111;SCHEMBL17431063;ACon1_001158;NCGC00169620-01;NCGC00169620-03;BRD-A83553783-001-01-6;NCGC00169620-03_C30H48O6_Olean-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3beta,5xi,9xi,19alpha)-	504.345089	4.147600000000005	negative	nihnp	pluskal_nih_13P_A6_id
SRPHMISUTWFFKJ-QJNWWGCFSA-N	SRPHMISUTWFFKJ	CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	Cucurbitacin D	Cucurbitacin D;Elatericin A;3877-86-9;Elatericine A;Cucurbitacine (D);5I62H4ORC7;CHEBI:3943;NSC308606;NSC-308606;NSC-521776;19-Norlanosta-5,23-diene-3,11,22-trione,2,16,20,25-tetrahydroxy-9-methyl-, (2b,9b,10a,16a,23E)-;NSC 308606;NSC 521776;UNII-5I62H4ORC7;19-nor-9.beta.,23-diene-3,11,22-trione, 9-methyl-2.beta.,16.alpha.,20,25-tetrahydroxy-;19-Norlanosta-5,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-;CUCURBITACINE D;SCHEMBL230654;Cucurbitacin D (Elatericin A);CHEMBL493646;DTXSID401032034;HY-N1986;LMST01010106;NSC521776;AKOS015896755;NCGC00385253-01;19-Nor-9-beta,10-alpha-lanosta-5,23-diene-3,11,22-trione, 9-methyl-2-beta,16-alpha,20,25-tetrahydroxy-;19-Norlanosta-5,23-diene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)-;19-Norlanosta-5,23-diene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (2beta,9beta,10alpha,16alpha,23E)-;AS-79683;CS-0018307;C08796;Q15410915;(23E)-2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbita-5,23-diene-3,11,22-trione;(23E)-2beta,16alpha,20,25- tetrahydroxy-9beta-methyl-19-nor-10alpha-lanosta-5,23-diene-3,11,22-trione;(2S,4R,23E)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholesta-5,23-diene-1,11,22-trione;NCGC00385253-01_C30H44O7_(2S,4R,9beta,16alpha,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,11,22-trione	516.308704	2.9285000000000005	negative	nihnp	pluskal_nih_13P_A6_id
LVTJOONKWUXEFR-NZIBUMTKSA-N	LVTJOONKWUXEFR	CC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	CC(CCC1(O)OC2CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C2C1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	60478-69-5	60478-69-5;NCGC00385246-01;NCGC00385246-01_C51H84O22_beta-D-Glucopyranoside, (3beta,22beta,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-	1048.545424	-1.97969999999998	both	nihnp	pluskal_nih_13P_A6_id
KGASGDAHIPOLIY-LLQCQRHPSA-N	KGASGDAHIPOLIY	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6C(O)CC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O	NCGC00385252-01	NCGC00385252-01;NCGC00385252-01_C57H92O28_alpha-L-Arabinopyranose, O-3-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-xylopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,16alpha)-3-(beta-D-glucopyranosyloxy)-2,6,16,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-	1224.577512	-5.37979999999999	both	nihnp	pluskal_nih_13P_A6_id
HZSHUPNBPRNZDF-UKUDETPSSA-N	HZSHUPNBPRNZDF	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	NCGC00385248-01	NCGC00385248-01;NCGC00385248-01_C59H96O27_	1236.613898	-3.5719999999999934	both	nihnp	pluskal_nih_13P_A6_id
SFLMUHDGSQZDOW-FAOXUISGSA-N	SFLMUHDGSQZDOW	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C=CCO)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(/C=C/CO)c1	Coniferin	Coniferin;531-29-3;Abietin;Laricin;Coniferoside;Coniferyl alcohol beta-D-glucoside;124151-33-3;(E)-coniferin;4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside;CHEMBL459056;M6616XLU2J;coniferyl alcohol-4-O-beta-D-glucopyranoside;CHEBI:16220;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol;beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2-methoxyphenyl (VAN);UNII-M6616XLU2J;(2R,3S,4S,5R,6S)-2-(HYDROXYMETHYL)-6-(4-((E)-3-HYDROXYPROP-1-ENYL)-2-METHOXYPHENOXY)OXANE-3,4,5-TRIOL;CONIFERIN [MI];bmse000608;MLS000563468;SCHEMBL321115;MEGxp0_000873;ACon1_002032;HMS2267N17;3-(4-beta-D-Glucopyranosyloxy-3-methoxyphenyl)-2-propen-1-ol;HY-N3617;BDBM50269612;Coniferyl alcohol beta-delta-glucoside;AKOS032948392;4-O-(beta-D-glucosyl)-trans-coniferol;NCGC00179896-01;NCGC00179896-02;MS-25232;SMR000470885;CONIFERYL ALCOHOL .BETA.-D-GLUCOSIDE;CS-0023945;C00761;E80725;Q358968;BRD-K70130576-001-01-7;4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-delta-glucopyranoside;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxane-3,4,5-triol;NCGC00179896-02_C16H22O8_beta-D-Glucopyranoside, 4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenyl	342.131468	-2.1001299999999974	negative	nihnp	pluskal_nih_13P_A7_id
ZAALQOFZFANFTF-UHFFFAOYSA-N	ZAALQOFZFANFTF	CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3	CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3	Pseudoprotopine	Pseudoprotopine;24240-05-9;Pseudo protopine;14-methyl-7,9,20,22-tetraoxa-14-azapentacyclo[15.7.0.04,12.06,10.019,23]tetracosa-1(24),4,6(10),11,17,19(23)-hexaen-2-one;C20H19NO5;CHEMBL486179;DTXSID00178935;BDBM50377937;NCGC00385257-01;7,13a-Secoberbin-13a-one, 7-methyl-2,3:10,11-bis(methylenedioxy)-;Bis(1,3)benzodioxolo(5,6-c:5',6'-g)azecin-14(6H)-one, 5,7,8,15-tetrahydro-6-methyl-;NCGC00385257-01_C20H19NO5_1,3-Benzodioxolo[5,6-c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one, 5,7,8,15-tetrahydro-6-methyl-	353.126323	0.48882	positive	nihnp	pluskal_nih_13P_A7_id
HRYIDVZLDQBLFF-UHFFFAOYSA-N	HRYIDVZLDQBLFF	O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O	O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O	MLS000877001	MLS000877001;SMR000440688;xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside;5-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid;MEGxp0_001073;CHEMBL1407474;SCHEMBL15773392;ACon0_001487;ACon1_001072;BDBM50578;CHEBI:167942;cid_16681750;HMS2270F09;NCGC00169704-01;NCGC00169704-02;BRD-A37584488-001-01-6;3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-phenyl-pentanoic acid;5-phenyl-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-valeric acid;5-phenyl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]pentanoic acid;NCGC00169704-02_C17H24O8_Benzenepentanoic acid, beta-(hexopyranosyloxy)-	356.147118	-0.7757099999999997	both	nihnp	pluskal_nih_13P_A7_id
HLXRWTJXGMHOFN-TVMGBVPXSA-N	HLXRWTJXGMHOFN	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C	NCGC00385262-01	NCGC00385262-01;NCGC00385262-01_C17H24O10_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S,7R)-	388.136947	-1.942599999999998	both	nihnp	pluskal_nih_13P_A7_id
JIJJMELFLSCWRQ-FVZOAWDCSA-N	JIJJMELFLSCWRQ	CC(C)CCC1(O)C(=O)C(C)(C)C(OC2OC(CO)C(O)C(O)C2O)C(C)(C)C1O	CC(C)CCC1(O)C(=O)C(C)(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1O	NCGC00385254-01	NCGC00385254-01;NCGC00385254-01_C21H38O9_3,4-Dihydroxy-2,2,6,6-tetramethyl-4-(3-methylbutyl)-5-oxocyclohexyl beta-D-glucopyranoside	434.251583	-0.6651999999999987	negative	nihnp	pluskal_nih_13P_A7_id
XJMYUPJDAFKICJ-SEAQMCRASA-N	XJMYUPJDAFKICJ	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1O	CHEBI:181153	CHEBI:181153;NCGC00347357-02;(1S,4aR,6aS,6bR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00347357-02_C30H48O5_Olean-12-en-28-oic acid, 2,3,19-trihydroxy-, (2alpha,3beta,5xi,9xi,19alpha)-	488.350175	5.175200000000007	negative	nihnp	pluskal_nih_13P_A7_id
JPGOJQJBPLCRQP-YHJYJCICSA-N	JPGOJQJBPLCRQP	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C(O)C[C@]43C)[C@@H]2[C@]1(C)O	NCGC00385258-01	NCGC00385258-01;(1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00385258-01_C30H48O5_Urs-12-en-28-oic acid, 3,6,19-trihydroxy-, (3beta,5xi,9xi)-	488.350175	5.175200000000007	negative	nihnp	pluskal_nih_13P_A7_id
BFRBGRATLDMPFZ-OHJHOAMWSA-N	BFRBGRATLDMPFZ	CC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2(O)C1C)COC1OC(CO)C(O)C(O)C1O	CC(CCC1(O)OC2CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@@]2(O)[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385256-01	NCGC00385256-01;NCGC00385256-01_C51H84O23_(3beta,8xi,9xi,14xi,16xi)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranosyl]oxy}-17,22-dihydroxyfurost-5-en-26-yl beta-D-glucopyranoside	1064.540339	-2.86479999999998	both	nihnp	pluskal_nih_13P_A7_id
UQNONRHPSCIIJO-SKVKQCJPSA-N	UQNONRHPSCIIJO	C=C1C(=O)OC2CC(C)C3CC(=O)C(C)=C3CC12	C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3C[C@H]12	Achalensolide	Achalensolide;(3aR,5S,5aS,9aR)-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione;CHEMBL190054;MEGxp0_001629;ACon1_000437;NCGC00169080-01;NCGC00169080-02;BRD-K35557514-001-01-0;NCGC00169080-02_C15H18O3_Azuleno[6,5-b]furan-2,6(3H,4H)-dione, 3a,7,7a,8,9,9a-hexahydro-5,8-dimethyl-3-methylene-, (3aR,7aS,8S,9aR)-	246.125594	2.419600000000001	missing	nihnp	pluskal_nih_13P_A8_id
PIJVFDBKTWXHHD-HIFRSBDPSA-N	PIJVFDBKTWXHHD	CNC(=O)Oc1cc2c(cc1)N(C)C1N(C)CCC21C	CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1N(C)CC[C@@]21C	physostigmine	"physostigmine;Eserine;57-47-6;Antilirium;Physostol;Esromiotin;(-)-physostigmine;Ezerin;Calabarine;Erserine;Fysostigmin;cogmine;(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate;eserin;Eserinum;Eserolein, methylcarbamate (ester);Eserine sulfate;CHEMBL94;NSC-30782;9U1VM840SP;DTXSID3023471;CHEBI:27953;MCV-4484;NSC30782;NCGC00093889-03;[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis);DTXCID603471;Fysostigmin [Czech];CHEMBL537674;Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-;(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate;CAS-57-47-6;CCRIS 3422;HSDB 3161;MCV 4484;EINECS 200-332-8;Eserolein, methylcarbamate;NIH 10421;NSC 30782;Physostigmine [USP:BAN];RCRA waste no. P204;physostigmin;UNII-9U1VM840SP;CS 58525;Methyl-carbamic acid, ester with eseroline;Carbamic acid, methyl-, ester with eseroline;(-) physostigmine;Eserine (TN);Physostigmine (USP);Spectrum_000916;Spectrum_001789;ESERINUM [HPUS];SpecPlus_000381;Prestwick0_000566;Prestwick1_000566;Prestwick2_000566;Prestwick3_000566;Spectrum2_000330;Spectrum2_000757;Spectrum2_001283;Spectrum3_000545;Spectrum3_000901;Spectrum4_000997;Spectrum4_001631;Spectrum4_001913;Spectrum5_000441;Spectrum5_000626;Spectrum5_001672;PHYSOSTIGMINE [MI];physostigmine.salicylic acid;1,2,3,3abeta,8abeta-Hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)-indol-5-yl methylcarbamate;PHYSOSTIGMINE [HSDB];Lopac0_000483;SCHEMBL24044;BSPBio_000352;BSPBio_002189;KBioGR_001433;KBioGR_002061;KBioGR_002533;KBioSS_001396;KBioSS_002279;PHYSOSTIGMINE [VANDF];(3aS-cis)-1,2,3,3a,8,8a-Hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-ol methylcarbamate (ester);MLS001304022;DivK1c_006477;PHYSOSTIGMINE [MART.];SPECTRUM1500753;SPBio_000339;SPBio_000774;SPBio_001285;SPBio_002571;PHYSOSTIGMINE [WHO-DD];BPBio1_000388;cid_657348;GTPL6598;MEGxp0_001872;ACon1_000097;BDBM11023;KBio1_001421;KBio2_001396;KBio2_002278;KBio2_003964;KBio2_004846;KBio2_006532;KBio2_007414;KBio3_001689;KBio3_001842;Eserine, >=98.0% (N);HMS1921G06;HMS2089M11;HMS2236L08;HMS3261B07;BCP19735;Carbamic acid, ester with eseroline;HY-N6608;PHYSOSTIGMINE [USP IMPURITY];Tox21_111228;Tox21_301591;Tox21_500483;BDBM50004000;BDBM50222010;CCG-38605;MFCD00151090;AKOS016843649;Tox21_111228_1;DB00981;LP00483;SDCCGMLS-0066585.P001;SDCCGSBI-0050467.P005;NCGC00093889-01;NCGC00093889-02;NCGC00093889-04;NCGC00093889-05;NCGC00093889-06;NCGC00093889-07;NCGC00093889-08;NCGC00093889-09;NCGC00093889-10;NCGC00093889-12;NCGC00093889-13;NCGC00093889-20;NCGC00255345-01;NCGC00261168-01;AC-15983;Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS,8aR)-;SMR000718753;SBI-0050467.P004;CS-0034353;EU-0100483;P0406;Physostigmine 100 microg/mL in Acetonitrile;C06535;D00196;E 8375;EN300-23839407;Q410595;""Eserine; Antilirium; Physostol; Esromiotin; Ezerin"";SR-01000075341-1;WLN: T B556 EN GNTT&J B1 E1 G1 KOVM1;BRD-K25650355-001-02-5;BRD-K25650355-059-02-3;BRD-K25650355-059-12-2;(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate hydrochloride;""(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate; 2-hydroxybenzoic acid"";1,2,3,3A.BETA.,8A.BETA.-HEXAHYDRO-1,3A,8-TRIMETHYLPYRROLO(2,3-B)-INDOL-5-YL METHYLCARBAMATE;Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-methylcarbamate), (3aS,8aR)-;Pyrrolo[2, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-;NCGC00093889-13_C15H21N3O2_Antilirium"	275.163377	0.8761700000000001	positive	nihnp	pluskal_nih_13P_A8_id
WWNYZTBMVRRLJM-GOLBOHCDSA-N	WWNYZTBMVRRLJM	COC(=O)C1(O)C=CCC2C3(C)CC(c4cocc4)OC(=O)C3CCC21C	COC(=O)[C@@]1(O)C=CC[C@@H]2[C@@]3(C)C[C@@H](c4cocc4)OC(=O)[C@H]3CC[C@]21C	methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate	methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate;MEGxp0_001712;ACon0_000823;ACon1_000095;CHEBI:181060;NCGC00168799-01;NCGC00168799-03;methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(uran-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[]isochromene-7-carboxylate;NCGC00168799-03_C21H26O6_2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 2-(3-furanyl)-1,4,4a,5,6,6a,7,10,10a,10b-decahydro-7-hydroxy-6a,10b-dimethyl-4-oxo-, methyl ester, (2S,4aS,6aR,7R,10aR,10bR)-	374.172939	3.1156900000000016	missing	nihnp	pluskal_nih_13P_A8_id
SLJTWDNVZKIDAU-ATEHILDVSA-N	SLJTWDNVZKIDAU	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12	C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12	SCHEMBL8283296	SCHEMBL8283296;NCGC00347643-02;NCGC00347643-02_C30H46O3_(5xi,9xi,13xi,18xi,19beta)-3-Oxolup-20(29)-en-28-oic acid	454.344695	7.297700000000009	negative	nihnp	pluskal_nih_13P_A8_id
XUCIJNAGGSZNQT-UUGBRMIUSA-N	XUCIJNAGGSZNQT	N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1	N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	Neoamygdalin	Neoamygdalin;L-Amylgdalin;29883-16-7;(S)-Amylgdalin;Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (S)-;amygdalin;Benzeneacetonitrile, alpha-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-, (alphaS)-;(S)-2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile;L-AMYGDALIN;DTXSID701318081;NCGC00385265-01;(2S)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile;MS-28344;HY-121376;CS-0081824;E88599;NCGC00385265-01_C20H27NO11_(2S)-{[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}(phenyl)acetonitrile	457.158411	-3.162729999999997	both	nihnp	pluskal_nih_13P_A8_id
NHOIBRJOQAYBJT-WILUFPLZSA-N	NHOIBRJOQAYBJT	COC(=O)CC1C2(C)C3=C(C)C(c4cocc4)CC3OC2C(OC(C)=O)C2C(C)(C(=O)OC)C=CC(=O)C21C	COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4cocc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C	MEGxp0_001151	MEGxp0_001151;ACon0_000891;ACon1_002374;NCGC00169906-01;NCGC00169906-03;BRD-A00982666-001-01-9;NCGC00169906-03_C30H36O9_2H-Cyclopenta[b]naphtho[2,3-d]furan-10-acetic acid, 5-(acetyloxy)-2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-, methyl ester, (2R,3aR,4aS,5R,6R,9aR,10S,10aR)-	540.235933	3.867690000000003	positive	nihnp	pluskal_nih_13P_A8_id
AXNXSFBKZQIMPF-RIBCLQTCSA-N	AXNXSFBKZQIMPF	CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1C	MEGxp0_001054	MEGxp0_001054;ACon1_000016;NCGC00168872-01;NCGC00168872-03;BRD-A21766948-001-01-1;(4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid;NCGC00168872-03_C36H56O10_Urs-12-ene-27,28-dioic acid, 3-(beta-D-glucopyranosyloxy)-, (3beta,5xi,9xi,18xi,19xi,20xi)-	648.387348	3.9784000000000015	negative	nihnp	pluskal_nih_13P_A8_id
QKEJRKXVLGOJMB-LFPZOBASSA-N	QKEJRKXVLGOJMB	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C	CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1C(O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	ACon1_002164	ACon1_002164;NCGC00179767-01;NCGC00179767-02;BRD-A47434752-001-01-1;NCGC00179767-02_C38H54O13_Estra-1,5-diene-3,11-dione, 17-[(1R,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2-(beta-D-glucopyranosyloxy)-16-hydroxy-4,4,9,14-tetramethyl-, (9beta,10alpha,17beta)-	718.356442	1.4486999999999994	both	nihnp	pluskal_nih_13P_A8_id
YHDASZCBNPALIL-HQPFYNDMSA-N	YHDASZCBNPALIL	C=C1C(=O)OC2C1CCC(C)=C1C(=O)C=C(C)C12O	C=C1C(=O)O[C@H]2C1CCC(C)=C1C(=O)C=C(C)[C@@]12O	MEGxp0_001680	MEGxp0_001680;ACon0_000571;ACon1_001948;NCGC00179975-01;NCGC00179975-02;BRD-A07117766-001-01-4;(9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione;NCGC00179975-02_C15H16O4_Azuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-9a-hydroxy-6,9-dimethyl-3-methylene-, (9aR,9bS)-	260.104859	1.4546	missing	nihnp	pluskal_nih_13P_A9_id
WYJAPUKIYAZSEM-MOPGFXCFSA-N	WYJAPUKIYAZSEM	CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41	CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41	Vinburnine	Vinburnine;(-)-Eburnamonine;4880-88-0;Vincamone;eburnamonine;l-Eburnamonine;Eburnal;Eburnamonine (-);Vinburnine [INN];Vincanorine;DL-Eburnamonine;Eburnamonine (-)-form;(+/-)-Vincamone;(+/-)-Eburnamonine;Vinburnine, (+/-)-;CH-846;Eburnamonine (+/-)-form [MI];2580-88-3;NSC-322920;Eburnamenin-14(15H)-one, (+/-)-;CHEBI:4740;G54D0HMY25;DTXSID6045119;3.alpha.,16.alpha.-eburnamonine;64UB2942IE;Vinburnine (INN);NSC322920;Eburnal ritardo;cis-Vincamone;(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;Vincamona [Spanish];DTXCID4025119;Vinburnina;Vinburninum;Vincamona;Vinburninum [INN-Latin];Vinburnina [INN-Spanish];(-)-Eburnamonina;(-)-Eburnamonina [Spanish];(-)-Vincamone;(3?,16?)-Eburnamenin-14(15H)-one;3-alpha,16-alpha-Eburnamonine;MLS000758467;EINECS 225-490-5;CH 846;NSC 322920;3alpha,16alpha-Eburnamonine;UNII-G54D0HMY25;Eburnalritardo;UNII-64UB2942IE;(3alpha,16alpha)-Eburnamenin-14(15H)-one;(3-alpha,16-alpha)-Eburnamin-14(15H)-one;Eburnamin-14(15H)-one, (3-alpha,16-alpha)-;NCGC00014750-02;Cervoxan (TN);Prestwick_189;CAS-4880-88-0;Spectrum_000379;Prestwick0_000607;Prestwick1_000607;Prestwick2_000607;Prestwick3_000607;Spectrum2_001504;Spectrum3_001199;Spectrum4_000751;Spectrum5_000938;VINBURNINE [MART.];NCIStruc1_000941;NCIStruc2_000870;VINBURNINE [WHO-DD];BSPBio_000514;BSPBio_002877;GTPL345;KBioGR_001102;KBioSS_000859;MLS002153906;DivK1c_000411;SCHEMBL456385;SPBio_001547;SPBio_002733;BPBio1_000566;MEGxp0_001871;CHEMBL1892145;ACon1_000004;HMS501E13;KBio1_000411;KBio2_000859;KBio2_003427;KBio2_005995;KBio3_002377;NINDS_000411;HMS1569J16;HMS2096J16;HMS2233K13;HMS3713J16;ACT03251;BCP02373;HY-B1180;Tox21_110060;CCG-36740;EBURNAMONINE (-)-FORM [MI];NCI322920;s5681;AKOS015896486;Tox21_110060_1;CS-4789;DB13793;FD10193;IDI1_000411;NCGC00262533-02;NCGC00262533-03;AC-26459;BS-16859;NCI60_002800;SMR001233255;SBI-0051740.P002;Eburnamenin-14(15H)-one, (3a,16a)-;C09149;D08676;A871877;Q2526386;BRD-K40227168-001-03-8;BRD-K40227168-001-06-1;(3alpha,16alpha)-Eburnamenin-14(15H)-one, Vincamone];(31S,6aS)-6a-ethyl-31,4,5,6,6a,7-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-8(2H)-one;(41S,13aS)-13a-Ethyl-2,3,5,6,13,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-12(41H)-one;NCGC00262533-03_C19H22N2O_(3alpha,16alpha)-14,15-Dihydroeburnamenin-14-one	294.173213	3.236760000000002	positive	nihnp	pluskal_nih_13P_A9_id
ZQHJXKYYELWEOK-RNHVSHAASA-N	ZQHJXKYYELWEOK	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCc1cocc1	C=C1CCC2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1CCc1cocc1	(1S,4aS,5R)-5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	(1S,4aS,5R)-5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid;MEGxp0_001612;CHEBI:182079;NCGC00347501-02;(1S,4aS,5R)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;(1S,4aS,5R)-5-[2-(uran-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;NCGC00347501-02_C20H28O3_1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, (1S,4aS,5R)-	316.203845	5.020990000000005	missing	nihnp	pluskal_nih_13P_A9_id
XWKYXEIGWQYOCY-UHFFFAOYSA-N	XWKYXEIGWQYOCY	CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1cocc1	CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1cocc1	5-[2-(FURAN-3-YL)ETHYL]-8-HYDROXY-5,6,8A-TRIMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID	5-[2-(FURAN-3-YL)ETHYL]-8-HYDROXY-5,6,8A-TRIMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID;CHEBI:181045;NCGC00385270-01;5-[2-(uran-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid;NCGC00385270-01_C20H28O4_5-[2-(3-Furyl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid	332.198759	3.991790000000004	both	nihnp	pluskal_nih_13P_A9_id
GQLQVPZSTWXDBQ-ZOKOZUFBSA-N	GQLQVPZSTWXDBQ	COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23O)c1	COc1c(O)ccc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OC[C@]23O)c1	8-Hydroxypinoresinol 4'-glucoside	8-Hydroxypinoresinol 4'-glucoside;102582-69-4;(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;CHEMBL479730;CHEBI:189506;DTXSID801347639;NCGC00347731-02;8-hydroxypinoresinol-4'-O-beta-D-glucopyranoside;8-Hydroxypinoresinol-4'-O-beta-D-glucopyranoside, >=95% (LC/MS-ELSD);(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-uro[3,4-c]uran-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;4-[(1s,3as,4r,6ar)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan-1-yl]-2-methoxyphenyl beta-d-glucopyranoside;NCGC00347731-02_C26H32O12_beta-D-Glucopyranoside, 2-methoxy-4-[(1S,3aS,4R,6aR)-tetrahydro-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl	536.189376	-2.1808599999999965	both	nihnp	pluskal_nih_13P_A9_id
OXHVZEZYYQQCRJ-CKVJHJBGSA-N	OXHVZEZYYQQCRJ	COc1c(O)ccc(CC2(O)COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1	COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1	NCGC00385271-01	NCGC00385271-01;NCGC00385271-01_C26H34O12_beta-D-Glucopyranoside, 2-methoxy-4-[(2R,3R,4S)-tetrahydro-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-furanyl]phenyl	538.205027	-2.717359999999995	both	nihnp	pluskal_nih_13P_A9_id
YRARGBWFOYODHQ-KHTUMDHASA-N	YRARGBWFOYODHQ	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1(O)CC(OC(=O)C=Cc1ccccc1)C2(C)O	COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O	MEGxp0_000934	MEGxp0_000934;NCGC00385269-01;methyl (4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;NCGC00385269-01_C26H32O13_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methyl-6-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-, methyl ester, (4aR,6S,7R,7aS)-	552.184291	-1.711409999999996	both	nihnp	pluskal_nih_13P_A9_id
NAHTXVIXCMUDLF-QFVYBNKASA-N	NAHTXVIXCMUDLF	CC(=O)OC1CC(O)C23COC(O)C1(C)C2CC(O)C1(C)C3C(=O)C(OC(C)=O)C2(C)C(c3cocc3)CC3OC321	CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3cocc3)C[C@H]3O[C@]321	NCGC00385268-01	NCGC00385268-01;NCGC00385268-01_C30H38O11_3H-4,11b-Propano-1H-oxireno[1',5']cyclopenta[1',2':5,6]naphtho[1,2-c]pyran-11(9H)-one, 10,14-bis(acetyloxy)-9-(3-furanyl)decahydro-3,6,12-trihydroxy-4,6a,9a-trimethyl-, (3R,4aR,6R,6aS,6bS,7aR,9S,9aR,10R,11aR,11bS,12S,14R)-	574.241412	1.4113899999999993	negative	nihnp	pluskal_nih_13P_A9_id
FKBUODICGDOIGB-PFFFPCNUSA-N	FKBUODICGDOIGB	C=C1C(=O)OC2C1CCC1(C)C(O)CCC(=C)C21	C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	Reynosin	"Reynosin;28254-53-7;(+)-reynosin;CHEBI:540787;N26569L9V4;(3aS)-3a,4,5,5a,6,7,8,9,9abeta,9balpha-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one;(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-bis(methylene)decahydronaphtho[1,2-b]furan-2(3H)-one;(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylenedecahydronaphtho[1,2-b]furan-2(3H)-one;(3aS,5aR,6R,9aS,9bS)-6-Hydroxy-5a-methyl-3,9-dimethylenedecahydronaphtho[1,2-b]furan-2(9bH)-one;(3aS,9abeta,9balpha)-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one;UNII-N26569L9V4;NSC-155623;""(+)-Reynosin; NSC 155623; Reinosin"";REINOSIN;NSC 155623;REYNOSIN, (+)-;CHEMBL272178;SCHEMBL1683362;AKOS032948484;NCGC00385273-01;(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one;Q27105167;(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g]benzofuran-2-one;(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one;EUDESMA-4(14),11(13)-DIEN-12-OIC ACID, 1.BETA.,6.ALPHA.-DIHYDROXY-, .GAMMA.-LACTONE;NAPHTHO(1,2-B)FURAN-2(3H)-ONE, DECAHYDRO-6-HYDROXY-5A-METHYL-3,9-BIS(METHYLENE)-, (3AS,5AR,6R,9AS,9BS)-;NAPHTHO(1,2-B)FURAN-2(3H)-ONE, DECAHYDRO-6-HYDROXY-5A-METHYL-3,9-BIS(METHYLENE)-, (3AS-(3A.ALPHA.,5A.BETA.,6.BETA.,9A.ALPHA.,9B.BETA.))-;Naphtho(1,2-b)furan-2(3H)-one, decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-, (3aS-(3aalpha,5abeta,6beta,9aalpha,9bbeta))-;Naphthol[1,2-b]furan-2(3H)-one,decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-,[3as-(3aalpha,5abeta,6beta,9aalpha,9bbeta)];NCGC00385273-01_C15H20O3_Naphtho[1,2-b]furan-2(3H)-one, decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-, (3aS,5aR,6R,9aS,9bS)-"	248.141244	2.2114000000000003	missing	nihnp	pluskal_nih_13P_A10_id
PLSSEPIRACGCBO-UHFFFAOYSA-N	PLSSEPIRACGCBO	C=C1C(=O)OC2C1CCC1(C)C(O)CC=C(C)C21	C=C1C(=O)OC2C1CCC1(C)C(O)CC=C(C)C21	SCHEMBL22305508	SCHEMBL22305508;Eudesma-3,11(13)-dien-12-oic acid, 1.beta.,6.alpha.-dihydroxy-, .gamma.-lactone;SESQUITERPENE LACTONE CP-1;Naphtho[1,2-b]furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-5a,9-dimethyl-3-methylene-, [3aS-(3a.alpha.,5a.beta.,6.beta.,9a.alpha.,9b.beta.)]-;NSC323248;NSC-323248;NCGC00385274-01;6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one;(3aS,5aR,6R,9aS,9bS)-6-Hydroxy-5a,9-dimethyl-3-methylene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one;Naphtho[1,2-b]furan-2(3H)-one,3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-5a,9-dimethyl-3-methylene-,(3aS,5aR,6R,9aS,9bS)-;NCGC00385274-01_C15H20O3_6-Hydroxy-5a,9-dimethyl-3-methylene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one	248.141244	2.2114000000000003	missing	nihnp	pluskal_nih_13P_A10_id
PHKSUFCCGLWIMC-UHFFFAOYSA-N	PHKSUFCCGLWIMC	CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCc1cocc1	CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCc1cocc1	5-[2-(FURAN-3-YL)ETHYL]-8A-(HYDROXYMETHYL)-5,6-DIMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID	5-[2-(FURAN-3-YL)ETHYL]-8A-(HYDROXYMETHYL)-5,6-DIMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID;MEGxp0_001847;CHEBI:181297;NCGC00385272-01;5-[2-(uran-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid;NCGC00385272-01_C20H28O4_5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid	332.198759	3.9933900000000033	negative	nihnp	pluskal_nih_13P_A10_id
DSXFHNSGLYXPNG-WUBGXZNDSA-N	DSXFHNSGLYXPNG	CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1CCC2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12	7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;MEGxp0_000432;ACon1_001195;CHEBI:181030;NCGC00169586-01;NCGC00169586-03;BRD-A25894558-001-01-8;NCGC00169586-03_C16H24O9_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-	360.142032	-1.2099999999999993	negative	nihnp	pluskal_nih_13P_A10_id
PEEGIHKIWQFTKW-PWEDHXQCSA-N	PEEGIHKIWQFTKW	CC1CC(O)C23COC2(CO)CC(O)CC3C12CC(c1cocc1)OC2=O	C[C@@H]1C[C@@H](O)[C@@]23CO[C@]2(CO)C[C@@H](O)CC3[C@@]12CC(c1cocc1)OC2=O	Teucroxide	Teucroxide;(2aR,4S,6R,7R,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one;87587-49-3;NCGC00385276-01;NCGC00385276-01_C20H26O7_(2a'R,3R,3'R,5'R,8'S,9a'R)-5-(3-Furyl)-3',8'-dihydroxy-9a'-(hydroxymethyl)-5'-methyloctahydro-3'H,6a'H-spiro[furan-3,6'-naphtho[1,8a-b]oxet]-2-one	378.167853	1.1185899999999995	negative	nihnp	pluskal_nih_13P_A10_id
MQLSOVRLZHTATK-WNCYHATQSA-N	MQLSOVRLZHTATK	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)O	C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)O	NCGC00385275-01	NCGC00385275-01;NCGC00385275-01_C17H24O11_[2-(beta-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid	404.131862	-1.8907999999999976	negative	nihnp	pluskal_nih_13P_A10_id
HPLALXILNGTIHC-WJKVYVNYSA-N	HPLALXILNGTIHC	C=CC1(C)CCC2=C(C(OC(C)=O)CC3C(C)(C(=O)OC)CCC(OC(C)=O)C23C)C1OC(C)=O	C=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)CC1[C@](C)(C(=O)OC)CC[C@H](OC(C)=O)[C@]21C	MEGxp0_000728	MEGxp0_000728;ACon1_000685;NCGC00169459-01;NCGC00169459-03;BRD-A30223231-001-01-8;methyl (1R,4S,4aS,7R,8S,9R)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate;NCGC00169459-03_C27H38O8_1-Phenanthrenecarboxylic acid, 4,8,9-tris(acetyloxy)-7-ethenyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a,7-trimethyl-, methyl ester, (1R,4S,4aS,7R,8S,9R)-	490.256668	4.063500000000003	positive	nihnp	pluskal_nih_13P_A10_id
AZKQDXZMKREFDY-LGKDJQOASA-N	AZKQDXZMKREFDY	CC1(OC(=O)C=Cc2ccc(O)cc2)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	C[C@]1(OC(=O)/C=C/c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12	NCGC00385277-01	NCGC00385277-01;NCGC00385277-01_C24H30O12_(1S,4aS,5R,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-(4-hydroxyphenyl)acrylate	510.173726	-2.0114199999999984	both	nihnp	pluskal_nih_13P_A10_id
XPUOZJJNPJXFTD-UHFFFAOYSA-N	XPUOZJJNPJXFTD	COc1c(OC)cc(C23CCC(=O)C=C2N(C)CC3)cc1	COc1c(OC)cc(C23CCC(=O)C=C2N(C)CC3)cc1	D7-Mesembrenone	D7-Mesembrenone;3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5-tetrahydroindol-6-one;80287-15-6;SCHEMBL19935167;CHEBI:181072;DTXSID501151685;NCGC00385278-01;3a-(3,4-Dimethoxyphenyl)-1,2,3,3a,4,5-hexahydro-1-methyl-6H-indol-6-one;35714-44-4;NCGC00385278-01_C17H21NO3_3a-(3,4-Dimethoxyphenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-6H-indol-6-one	287.152144	1.5443699999999996	positive	nihnp	pluskal_nih_13P_A11_id
NFWKVWVWBFBAOV-IPNZSQQUSA-N	NFWKVWVWBFBAOV	CC(C)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2	CC(C)c1cc2c(cc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1CC2	5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-	5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-;1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1alpha,4abeta,10abeta)]-;SCHEMBL678991;MEGxp0_000764;ACon1_000725;STL480722;AKOS005222073;NCGC00169419-01;NCGC00169419-02;(5xi)-abieta-8,11,13-trien-18-oic acid;BRD-A45074538-001-01-8;(1R)-1,4abeta-Dimethyl-7-isopropyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1alpha-carboxylic acid;911316-54-6;NCGC00169419-02_C20H28O2_(5xi)-Abieta-8,11,13-trien-18-oic acid	300.20893	4.740770000000003	missing	nihnp	pluskal_nih_13P_A11_id
SKIWWRXWLIRPOP-SGYGPSCOSA-N	SKIWWRXWLIRPOP	NC(=O)C(OC1OC(CO)C(O)C(O)C1O)c1ccccc1	NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	CHEMBL4872574	CHEMBL4872574;NCGC00385280-01;(R)-(beta-D-Glucopyranosyloxy)phenylacetamide;NCGC00385280-01_C14H19NO7_(2R)-2-(beta-D-Glucopyranosyloxy)-2-phenylacetamide	313.116152	-2.0252099999999977	both	nihnp	pluskal_nih_13P_A11_id
MSWJSDLNPCSSNW-UHFFFAOYSA-N	MSWJSDLNPCSSNW	CC(C)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2=O	CC(C)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2=O	1,4a-Dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid	1,4a-Dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid;CHEBI:143745;NCGC00347651-02;NCGC00347651-02_C20H26O3_1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-	314.188195	4.380970000000003	missing	nihnp	pluskal_nih_13P_A11_id
ZZDVZVBAZHPHLY-UXXRCYHCSA-N	ZZDVZVBAZHPHLY	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(CCO)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(CCO)c1	MEGxp0_000481	MEGxp0_000481;ACon1_000695;CHEBI:182888;NCGC00169449-01;NCGC00169449-02;BRD-K42851803-001-01-8;NCGC00169449-02_C15H22O8_beta-D-Glucopyranoside, 4-(2-hydroxyethyl)-2-methoxyphenyl;(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	330.131468	-2.570829999999998	negative	nihnp	pluskal_nih_13P_A11_id
TYXFVKGQQWDJKA-YFXVJPQZSA-N	TYXFVKGQQWDJKA	CC1C(O)C(O)C2C3(C)C(OC(=O)C13)C(O)C1C(C)(O)C=CC(OC3OC(CO)C(O)C(O)C3O)C12C	C[C@H]1[C@@H](O)[C@H](O)C2[C@]3(C)C([C@@H](O)[C@H]4OC(=O)[C@@H]1[C@@]24C)[C@](C)(O)C=C[C@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00347641-02	NCGC00347641-02;NCGC00347641-02_C25H38O12_(1R,2R,3R,3aS,5aS,6R,7R,10R,10aR,10cR)-1,2,6,7-Tetrahydroxy-3,7,10a,10c-tetramethyl-4-oxo-2,3,3a,4,5a,6,6a,7,10,10a,10b,10c-dodecahydro-1H-phenanthro[10,1-bc]furan-10-yl beta-D-glucopyranoside	530.236327	-2.9750999999999936	negative	nihnp	pluskal_nih_13P_A11_id
IEQTVHJLWRGNIY-ANWQMKQLSA-N	IEQTVHJLWRGNIY	CC(=O)OC1C2C(OC(=O)c3ccccc3)C(C)CC2(O)C(OC(C)=O)C2(C)C3CC(C)(C)C(=O)C3(OC(C)=O)CC12C	CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@]3(OC(C)=O)C[C@@]12C	NSC688237	NSC688237;CHEMBL1964386;NSC-688237;NCGC00385281-01;NCI60_031835;(triacetoxy-hydroxy-pentamethyl-oxo-[?]yl) benzoate;5,8,14-Triacetoxy-3-benzoyloxy-15-hydroxy-9-oxoparaliane;1H-Cyclopent[a]s-indacen-1-one, 4,8,9a-tris(acetyloxy)-7-(benzoyloxy)tetradecahydro-4a-hydroxy-2,2,3b,6,8a-pentamethyl-, (3aS,3bS,4R,4aR,6S,7S,7aR,8R,8aR,9aS)-;210046-65-4;NCGC00385281-01_C33H42O10_1H-Cyclopent[a]-s-indacen-1-one, 4,8,9a-tris(acetyloxy)-7-(benzoyloxy)tetradecahydro-4a-hydroxy-2,2,3b,6,8a-pentamethyl-, (3aS,3bS,4R,4aR,6S,7S,7aR,8R,8aR,9aS)-	598.277798	3.7547900000000025	positive	nihnp	pluskal_nih_13P_A11_id
YQDXYGOKFNYKCJ-FIXUWSFMSA-N	YQDXYGOKFNYKCJ	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1	(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;MEGxp0_000200;ACon1_000078;CHEBI:183879;NCGC00168815-01;NCGC00168815-02;BRD-A34815607-001-01-3;NCGC00168815-02_C42H66O16_beta-D-Glucopyranose, 1-O-[(2beta,3beta,5xi,9xi,18xi)-3-(beta-D-glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-	826.435086	0.351800000000003	missing	nihnp	pluskal_nih_13P_A11_id
BYWWNDLILWPPJP-REXWONOSSA-N	BYWWNDLILWPPJP	COC1C=CC(C)(O)C=CC(=O)OC(C)C(C)CCC=C1C	CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1C	Albocycline	Albocycline;25129-91-3;Ingramycin;(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one;Albocyclin;CHEMBL4128170;Cineromycin-B-methylaether;TA-2407;MEGxm0_000381;ACon0_000812;ACon1_001110;CHEBI:182469;DTXSID601113147;BDBM50274417;HB3748;NSC815335;NSC-815335;Albocycline, >=95% (LC/MS-ELSD);NCGC00385282-01;J-015824;(3E,5R,6E,8S,9E,13S,14R)-5-Hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-3,6,9-trien-2-one;NCGC00385282-01_C18H28O4_(3E,5R,6E,8S,9E,13S,14R)-5-Hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-3,6,9-trien-2-one	308.198759	3.1727000000000016	missing	nihnp	pluskal_nih_13P_A12_id
SIMPNXWTAVEOTO-RKQHYHRCSA-N	SIMPNXWTAVEOTO	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(CO)c1	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(CO)c1	vanilloloside	vanilloloside;74950-96-2;UU9VCO3B28;Glucovanillyl alcohol;Vanillyl alcohol 4-o-beta-D-glucopyranoside;UNII-UU9VCO3B28;beta-D-Glucopyranoside, 4-(hydroxymethyl)-2-methoxyphenyl;CHEBI:68967;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-(hydroxymethyl)-2-methoxy-phenoxy)tetrahydropyran-3,4,5-triol;4-(Hydroxymethyl)-2-methoxyphenyl beta-D-glucopyranoside;CHEMBL468568;SCHEMBL15345361;DTXSID401317658;NCGC00385285-01;4-(beta-D-glucopyranosyloxy)-3-methoxybenzyl alcohol;Q27137319;VANILLYL ALCOHOL 4-O-.BETA.-D-GLUCOPYRANOSIDE;.BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)-2-METHOXYPHENYL;4-(HYDROXYMETHYL)-2-METHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDE;NCGC00385285-01_C14H20O8_beta-D-Glucopyranoside, 4-(hydroxymethyl)-2-methoxyphenyl	316.115818	-2.6133299999999986	negative	nihnp	pluskal_nih_13P_A12_id
SIOXYUXOHTZOOM-HCLGBGKVSA-N	SIOXYUXOHTZOOM	C=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC12	C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12	NCGC00385283-01_C21H28O9_1-O-{[(3aS,6Z,10E,11aR)-10-Methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-6-yl]carbonyl}-beta-D-glucopyranose	NCGC00385283-01_C21H28O9_1-O-{[(3aS,6Z,10E,11aR)-10-Methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-6-yl]carbonyl}-beta-D-glucopyranose;CHEMBL4202801	424.173332	-0.1260000000000001	negative	nihnp	pluskal_nih_13P_A12_id
GLACGTLACKLUJX-QNAXTHAFSA-N	GLACGTLACKLUJX	O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)c1ccc(O)cc1	O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1	Agnuside	Agnuside;Agnoside;Buddlejoside A;11027-63-7;(-)-Buddlejoside A;UNII-JB24Q0OT9G;JB24Q0OT9G;[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate;Agnusid;AGNUSIDE [USP-RS];SCHEMBL382107;CHEBI:2515;CHEMBL483223;MEGxp0_000767;ACon1_000039;DTXSID10149191;((1S,4AR,5S,7AS)-5-HYDROXY-1-(((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-7-YL)METHYL 4-HYDROXYBENZOATE;HY-N2518;MFCD00210471;AKOS015896848;NCGC00168851-01;NCGC00168851-03;AS-79164;CS-0022789;C09765;BRD-K25132901-001-01-5;Q16826128;.BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL;.BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL, (1.ALPHA.,4A.ALPHA.,5.ALPHA.,7A.ALPHA.)-;[(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate;[(1S,4aR,5S,7aS)-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate;NCGC00168851-03_C22H26O11_[(1S,4aR,5S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate	466.147512	-1.7483199999999983	both	nihnp	pluskal_nih_13P_A12_id
VUEPOIYXKZTLMD-ANZZXSATSA-N	VUEPOIYXKZTLMD	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC2(C)C1CC=C1C(=O)OCC1O	C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	Andrographiside	Andrographiside;82209-76-5;CHEMBL519275;HY-N2867;NCGC00385287-01;CS-0023446;(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-Decahydro-6-hydroxy-5-[(beta-D-glucopyranosyloxy)methyl]-5,8a-dimethyl-2-methylenenaphthalene-1-yl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone;NCGC00385287-01_C26H40O10_2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-5-[(beta-D-glucopyranosyloxy)methyl]decahydro-6-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4S)-	512.262147	-0.2131999999999986	both	nihnp	pluskal_nih_13P_A12_id
WJPRKOJNQIZCGY-OZOLURDPSA-N	WJPRKOJNQIZCGY	O=C(C=Cc1ccc(O)cc1)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)C=C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	Vaccinoside	Vaccinoside;36138-58-6;NCGC00385286-01;(1S,4aS,7R,7aS)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid;NCGC00385286-01_C25H28O13_(1S,4aS,7R,7aS)-1-(beta-D-Glucopyranosyloxy)-7-hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}methyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid	536.152991	-1.893919999999999	both	nihnp	pluskal_nih_13P_A12_id
QIOMMMCQFIBVKA-PPQBIMEKSA-N	QIOMMMCQFIBVKA	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC2(C)C1CCC(C)=CCOC1OC(CO)C(O)C(O)C1O	C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Goshonoside F5	Goshonoside F5;90851-28-8;Goshonoside F-5;CHEBI:183572;NCGC00385284-01;(2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00385284-01_C32H54O13_(2E)-5-{(1R,4aS,5S,6R,8aS)-5-[(beta-D-Glucopyranosyloxy)methyl]-6-hydroxy-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl}-3-methyl-2-penten-1-yl beta-D-glucopyranoside	646.356442	-0.9043999999999964	both	nihnp	pluskal_nih_13P_A12_id
CMZFNIMQBCBHEX-KXLFRROQSA-N	CMZFNIMQBCBHEX	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@@H]1O	MEGxp0_001109	MEGxp0_001109;ACon1_002087;NCGC00179844-01;NCGC00179844-02;BRD-A46366042-001-01-6;NCGC00179844-02_C36H58O11_1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19,23-Tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	666.397913	1.4060999999999992	negative	nihnp	pluskal_nih_13P_A12_id
HMGCTPMQYVGXSC-SNAWJCMRSA-N	HMGCTPMQYVGXSC	CC=Cc1cc2c(cc1)oc(-c1cc(OC)c(O)cc1)c2C	C/C=C/c1cc2c(cc1)oc(-c1cc(OC)c(O)cc1)c2C	Eupomatenoid 5	Eupomatenoid 5;Eupomatenoid-5;41744-28-9;2-methoxy-4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol;2-Methoxy-4-[3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]phenol;CHEMBL4565833;DTXSID701317176;2-(4'-Hydroxy-3'-methoxyphenyl)-3-methyl-5(E)-propenylbenzofuran;NCGC00385078-01;2-methoxy-4-[3-methyl-5-[(E)-prop-1-enyl]benzofuran-2-yl]phenol;[2-(4'-hydroxy-5'-methoxyphenyl)-3-methyl-5(e)-propenylbenzofuran];phenol, 2-methoxy-4-[3-methyl-5-[(1E)-1-propenyl]-2-benzofuranyl]-;NCGC00385078-01_C19H18O3_Phenol, 2-methoxy-4-[3-methyl-5-[(1E)-1-propen-1-yl]-2-benzofuranyl]-	294.125594	3.3128400000000022	missing	nihnp	pluskal_nih_13P_C2_id
VUKHFRDPHIDEAW-UHFFFAOYSA-N	VUKHFRDPHIDEAW	CC1(C(=O)O)CCCC2(C)C1CCC13CC(CCC21)C1(CO)OC31	CC1(C(=O)O)CCCC2(C)C1CCC13CC(CCC21)C1(CO)OC31	NCGC00347612-02	NCGC00347612-02;NCGC00347612-02_C20H30O4_17-Hydroxy-15,16-epoxykauran-18-oic acid	334.214409	3.223700000000002	missing	nihnp	pluskal_nih_13P_C2_id
QOLJILMTPKQQQA-KWEBYEANSA-N	QOLJILMTPKQQQA	CC1=C(CCC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1	CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CC(O)C1	NCGC00385079-01	NCGC00385079-01;3,5,5-Trimethyl-4-[3-[(beta-D-glucopyranosyl)oxy]butyl]-3-cyclohexen-1-ol;NCGC00385079-01_C19H34O7_4-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanyl beta-D-glucopyranoside	374.230453	0.4689999999999995	negative	nihnp	pluskal_nih_13P_C2_id
UWKRNCNWJVCHGZ-DERWZFJFSA-N	UWKRNCNWJVCHGZ	OCC1OC(OCCc2ccccc2)C(OC2OCC(O)(CO)C2O)C(O)C1O	OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O	Sayaendoside	Sayaendoside;(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4-diol;371113-07-4;CHEBI:183997;DTXSID301345721;NCGC00385086-01;NCGC00385086-01_C19H28O10_2-Phenylethyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	416.168247	-2.5442099999999965	both	nihnp	pluskal_nih_13P_C2_id
WTCVROXOIQEIRC-IBVGEFGBSA-N	WTCVROXOIQEIRC	COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O	COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	Sibiricose A6	Sibiricose A6;241125-75-7;[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate;SibiricoseA6;CHEMBL3581236;HY-N2172;NCGC00385084-01;CS-0019481;NCGC00385084-01_C23H32O15_alpha-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-fructofuranosyl	548.17412	-4.85043999999999	both	nihnp	pluskal_nih_13P_C2_id
RQDVJSDWJAIKOJ-GQIYIWHVSA-N	RQDVJSDWJAIKOJ	CC1OC(OCC2OC(Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385088-01	NCGC00385088-01;NCGC00385088-01_C27H32O15_2,6-Dihydroxy-2-(4-hydroxybenzyl)-3-oxo-2,3-dihydro-1-benzofuran-4-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	596.17412	-4.324359999999996	both	nihnp	pluskal_nih_13P_C2_id
BBUQNXDJRVCZTI-FNUXIAMKSA-N	BBUQNXDJRVCZTI	COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(COC(=O)c3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1OC	COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	Tenuifoliside A	Tenuifoliside A;139726-35-5;CHEMBL4521296;S36S8L9Y70;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate;UNII-S36S8L9Y70;alpha-D-Glucopyranoside, 3-O-((2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl)-beta-D-fructofuranosyl, 6-(4-hydroxybenzoate);BDBM50512385;NCGC00347659-02;Q27288522;.ALPHA.-D-GLUCOPYRANOSIDE, 3-O-((2E)-1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPEN-1-YL)-.BETA.-D-FRUCTOFURANOSYL, 6-(4-HYDROXYBENZOATE);.ALPHA.-D-GLUCOPYRANOSIDE, 3-O-((2E)-1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPENYL)-.BETA.-D-FRUCTOFURANOSYL, 6-(4-HYDROXYBENZOATE);.ALPHA.-D-GLUCOPYRANOSIDE, 3-O-(1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPENYL)-.BETA.-D-FRUCTOFURANOSYL, 6-(4-HYDROXYBENZOATE), (E)-;alpha-D-Glucopyranoside, 3-O-((2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-beta-D-fructofuranosyl, 6-(4-hydroxybenzoate);alpha-D-Glucopyranoside, 3-O-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-beta-D-fructofuranosyl, 6-(4-hydroxybenzoate), (E)-;NCGC00347659-02_C31H38O17_3-O-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-beta-D-fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside	682.2109	-3.494259999999989	both	nihnp	pluskal_nih_13P_C2_id
LEXLFIULVWKBPT-FXLGSDSZSA-N	LEXLFIULVWKBPT	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(O)C(C)(C(=O)O)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC2C(CO)OC(OCC3OC(OC(=O)[C@]45CCC(C)(C)CC4C4=CCC6[C@@]7(C)CC[C@@H](O)[C@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)C(O)C(O)C3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00347510-02	NCGC00347510-02;NCGC00347510-02_C48H76O19_6-Deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-3,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-glucopyranose	956.49808	0.2328000000000059	both	nihnp	pluskal_nih_13P_C2_id
KGPYRSBJENOECL-UHFFFAOYSA-N	KGPYRSBJENOECL	COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1	COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1	Puerol B	Puerol B;112343-17-6;NCGC00385102-01;NCGC00385102-01_C18H16O5_2(5H)-Furanone, 4-(2-hydroxy-4-methoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-	312.099774	1.16125	both	nihnp	pluskal_nih_13P_C3_id
LEEDEKWKJVUWGA-YKXBDCQTSA-N	LEEDEKWKJVUWGA	O=C(C=Cc1ccc(O)cc1)NC(Cc1ccc(O)cc1)C(=O)O	O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O	N-Coumaroyltyrosine	N-Coumaroyltyrosine;N-p-Coumaroyltyrosine;trans-Dideoxyclovamide;NBS8NYY2M5;n-trans-p-coumaroyl-l-tyrosine;N-(E)-p-Coumaroyl-L-tyrosine;CHEMBL4129983;77201-66-2;L-Tyrosine, N-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-, (E)-;L-Tyrosine, N-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-;N-((2E)-3-(4-Hydroxyphenyl)-1-oxo-2-propen-1-yl)-L-tyrosine;L-Tyrosine, N-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-;(2S)-3-(4-Hydroxyphenyl)-2-(3-(4-hydroxyphenyl)prop-2-enoylamino)propanoic acid;N-trans-p-Coumaroyltyrosine;(-)-n-[4'-hydroxy-(e)-cinnamoyl]-l-tyrosine;UNII-NBS8NYY2M5;CHEBI:181160;BDBM50272457;NCGC00385093-01;N-[3-(4-Hydroxyphenyl)propenoyl]-L-tyrosine;(2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid;NCGC00385093-01_C18H17NO5_L-Tyrosine, N-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-	327.110673	0.88886	both	nihnp	pluskal_nih_13P_C3_id
VUFDXOACUHDTLI-PUOUXSMHSA-N	VUFDXOACUHDTLI	O=C1Nc2c(cc(O)cc2)OC1OC1OC(CO)C(O)C(O)C1O	O=C1Nc2c(cc(O)cc2)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385507-01_C14H17NO9_(2S)-7-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside	NCGC00385507-01_C14H17NO9_(2S)-7-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside;(2S)-7-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one;28512-70-1;NCGC00385507-01	343.090331	-3.4397299999999995	both	nihnp	pluskal_nih_13P_C3_id
HSTZMXCBWJGKHG-OWOJBTEDSA-N	HSTZMXCBWJGKHG	OCC1OC(Oc2cc(C=Cc3ccc(O)cc3)cc(O)c2)C(O)C(O)C1O	OCC1OC(Oc2cc(/C=C/c3ccc(O)cc3)cc(O)c2)C(O)C(O)C1O	SCHEMBL3123021	SCHEMBL3123021;SCHEMBL22111468;(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NSC696477;AKOS015955774;NSC-696477;2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00385091-01;(E)-2-(3-hydroxy-5-(4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;1261217-13-3;NCGC00385091-01_C20H22O8_3-Hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenyl hexopyranoside	390.131468	-1.0497500000000004	negative	nihnp	pluskal_nih_13P_C3_id
JOLLIDAUJSAZHE-NXLZJJLUSA-N	JOLLIDAUJSAZHE	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CCC(C(C)(C)O)CC3)C(O)C(O)C2O)CC1	CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)C3=CCC(C(C)(C)O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)CC1	Cuniloside	Cuniloside;160525-54-2;NCGC00385101-01;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate;NCGC00385101-01_C26H40O10_1,6-Bis-O-{[4-(2-hydroxy-2-propanyl)-1-cyclohexen-1-yl]carbonyl}-beta-D-glucopyranose	512.262147	0.8751999999999998	both	nihnp	pluskal_nih_13P_C3_id
KFFCKOBAHMGTMW-NXTKOJRFSA-N	KFFCKOBAHMGTMW	COc1c(OC)cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)cc1	COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1	2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;MEGxp0_000875;CHEBI:183987;NCGC00385092-01;2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00385092-01_C27H34O11_Hexopyranoside, 4-[(1S,3aR,4R,6aR)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl	534.210112	-0.9927599999999964	both	nihnp	pluskal_nih_13P_C3_id
LELLSYYSZQISHN-VHUPQKCGSA-N	LELLSYYSZQISHN	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4=CC(=O)C3(C)C1C2C	C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C	NCGC00385095-01	NCGC00385095-01;NCGC00385095-01_C50H78O24_(2alpha,3beta,5alpha,8xi,14xi,25S)-2-Hydroxy-12-oxospirost-9(11)-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside	1062.488303	-4.200399999999984	both	nihnp	pluskal_nih_13P_C3_id
LTTSWSWZQNISIB-OSLZBDPBSA-N	LTTSWSWZQNISIB	CC1OC(OC2C(OC3COC(OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(CO)CC85)C(O)CC67C)C4(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CC[C@](C)(CO)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385103-01	NCGC00385103-01;NCGC00385103-01_C53H88O22_(3beta,5xi,9xi,16alpha,18xi)-16,30-Dihydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside	1076.576724	-1.7115999999999894	both	nihnp	pluskal_nih_13P_C3_id
MCHQEVJMCLOQAZ-AKMRJOLWSA-N	MCHQEVJMCLOQAZ	CC(CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC21C	CC(CCO)CCC1C2(C)CCCC(C)(C)C2CC[C@@]1(C)O	NCGC00385110-01	NCGC00385110-01;NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol	310.28718	4.778700000000006	missing	nihnp	pluskal_nih_13P_C4_id
HHSKNLJWHGXWPK-BFMVXSJESA-N	HHSKNLJWHGXWPK	O=C(OCC1OC(Oc2ccccc2CO)C(O)C(O)C1O)c1ccccc1	O=C(OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	Populin	"Populin;99-17-2;Populine;Salicin, 6'-benzoate;XC8BY5AX02;UNII-XC8BY5AX02;NSC-128308;EINECS 202-737-5;Populin (8CI);NSC 128308;SALICIN BENZOATE;POPULIN [MI];SALICIN 6-BENZOATE;SALICIN 6'-BENZOATE;CHEBI:8333;SCHEMBL2534979;2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside 6-benzoate;DTXSID90878492;""NSC 128308; Populoside; Salicin 6-benzoate; Salicin 6'-benzoate; Salicin benzoate"";[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate;NCGC00385104-01;Q15424801;beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 6-benzoate;.beta.-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 6-benzoate;2-(HYDROXYMETHYL)PHENYL-.BETA.-D-GLUCOPYRANOSIDE 6-BENZOATE;((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-2-yl)methyl benzoate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-2-yl]methyl benzoate;NCGC00385104-01_C20H22O8_beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 6-benzoate"	390.131468	-0.3495300000000005	both	nihnp	pluskal_nih_13P_C4_id
LOFBWESEBFUNJU-UHFFFAOYSA-N	LOFBWESEBFUNJU	C=C1C(=O)OC2C=C(CO)CCC=C(C=O)C(OC)C(OC(=O)C(C)CC)C12	C=C1C(=O)OC2C=C(CO)CCC=C(C=O)C(OC)C(OC(=O)C(C)CC)C12	NCGC00385109-01_C21H28O7_(10Z)-6-Formyl-10-(hydroxymethyl)-5-methoxy-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate	NCGC00385109-01_C21H28O7_(10Z)-6-Formyl-10-(hydroxymethyl)-5-methoxy-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate	392.183503	1.8949	positive	nihnp	pluskal_nih_13P_C4_id
NJMQSVWMCODQIP-FQXXIRCGSA-N	NJMQSVWMCODQIP	OCC1(O)COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C1O	OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	Icariside F2	Icariside F2;(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triol;115009-57-9;benzyl acuminose;CHEMBL3326712;CHEBI:181622;HY-N8085;NCGC00385106-01;Icariside F2, >=90% (LC/MS-ELSD);CS-0139924;Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside;benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside;NCGC00385106-01_C18H26O10_beta-D-Glucopyranoside, phenylmethyl 6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-	402.152597	-2.586709999999997	both	nihnp	pluskal_nih_13P_C4_id
OKUGUNDXBGUFPA-OCGSKHJZSA-N	OKUGUNDXBGUFPA	CC1OC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2-Phenylethyl D-rutinoside	2-Phenylethyl D-rutinoside;MEGxp0_000793;ACon1_000975;DTXSID001165902;beta-Phenylethanol beta-D-rutinoside;NCGC00169796-01;NCGC00169796-02;BRD-K76613438-001-01-4;2-phenylethyl 6-O-alpha-l-rhamnopyranosyl-beta-d-glucopyranoside;2-Phenylethyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside;NCGC00169796-02_C20H30O10_2-Phenylethyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	430.183897	-2.1573099999999976	both	nihnp	pluskal_nih_13P_C4_id
XTMCUUVQSGQNSI-UHFFFAOYSA-N	XTMCUUVQSGQNSI	C=CC1(C)CC(OC(=O)C(=C)C(O)COC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO	C=CC1(C)CC(OC(=O)C(=C)C(O)COC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO	422569-97-9	422569-97-9;DTXSID901345848;NCGC00385107-01;[5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate;Cyclohexaneacetic acid, 6-[4-(acetyloxy)-3-hydroxy-2-methylene-1-oxobutoxy]-4-ethenyl-2-hydroxy-3-[1-(hydroxymethyl)ethenyl]-4-methyl-alpha-methylene-, methyl ester;NCGC00385107-01_C23H32O9_Cyclohexaneacetic acid, 6-[4-(acetyloxy)-3-hydroxy-2-methylene-1-oxobutoxy]-4-ethenyl-2-hydroxy-3-[1-(hydroxymethyl)ethenyl]-4-methyl-alpha-methylene-, methyl ester	452.204633	0.8453999999999999	both	nihnp	pluskal_nih_13P_C4_id
XMBZZLUIFFOAHR-HWKANZROSA-N	XMBZZLUIFFOAHR	COc1c(O)ccc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)c1	Arillatose B	Arillatose B;[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;137941-45-8;CHEBI:185595;NCGC00385105-01;(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;NCGC00385105-01_C22H30O14_alpha-D-Glucopyranoside, beta-D-fructofuranosyl 6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-	518.163556	-4.396629999999994	both	nihnp	pluskal_nih_13P_C4_id
YUXPMUIKXCUNQY-DCCRIRPPSA-N	YUXPMUIKXCUNQY	COC1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	MEGxp0_000230	MEGxp0_000230;ACon0_001050;ACon1_000084;NCGC00168809-01;NCGC00168809-03;BRD-A35646392-001-01-0;NCGC00168809-03_C42H64O17_2(5H)-Furanone, 4-[(3S,4aR,6aR,9R,10R,12bS)-3-[[O-hexopyranosyl-(1->6)-O-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]tetradecahydro-10,12b-dimethyl-13-oxo-1H-6a,10-methanocycloocta[a]naphthalen-9-yl]-	840.414351	-0.0039999999999936	both	nihnp	pluskal_nih_13P_C4_id
XFPSRAYOBUHKRV-IBEHDNSVSA-N	XFPSRAYOBUHKRV	Cc1cc(O)c(C(C)C)cc1OC1OC(CO)C(O)C(O)C1O	Cc1cc(O)c(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Zataroside B	Zataroside B;CHEBI:181676;Zataroside B, >=90% (LC/MS-UV);NCGC00385115-01;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methyl-5-propan-2-ylphenoxy)oxane-3,4,5-triol;NCGC00385115-01_C16H24O7_beta-D-Glucopyranoside, 4-hydroxy-2-methyl-5-(1-methylethyl)phenyl	328.152203	-1.0315200000000009	negative	nihnp	pluskal_nih_13P_C5_id
QOPSZFXPZWQLOG-VHCZEJTMSA-N	QOPSZFXPZWQLOG	O=C(O)C=Cc1cc(OC2OC(CO)C(O)C(O)C2O)c(O)cc1	O=C(O)/C=C/c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1	Caffeic acid 3-glucoside	Caffeic acid 3-glucoside;24959-81-7;(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid;Caffeic acid 3-beta-D-glucoside;C10431;AC1NQZ0T;Caffeic Acid 3-|A-D-Glucoside;Caffeic acid O-glucoside;Caffeic acid Oglucoside 1;CHEBI:3293;Caffeic Acid 3-?-D-Glucoside;DTXSID70415187;MolPort-019-936-829;3-O-beta-D-glucosyl-trans-caffeic acid;NCGC00385117-01;trans-caffeic acid 3-O-beta-D-glucoside;Caffeic acid 3-O-beta-D-glucopyranoside, Min. 98%;Q27106013;(2E)-3-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]prop-2-enoic acid;(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoic acid;3-(4-Hydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acrylic acid;NCGC00385117-01_C15H18O9_(2E)-3-[3-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl]acrylic acid	342.095082	-2.3108299999999984	negative	nihnp	pluskal_nih_13P_C5_id
KHQNSSJNIXVKMK-QSCDNJGLSA-N	KHQNSSJNIXVKMK	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(O)C1=CCOC1=O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O	4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one	4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one;MEGxp0_000974;CHEMBL3423227;ACon0_000079;ACon1_000783;CHEBI:181066;NCGC00169363-01;NCGC00169363-02;BRD-A10326552-001-01-4;4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-uran-5-one;NCGC00169363-02_C20H30O5_2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-hydroxyethyl]-	350.209324	1.9626	negative	nihnp	pluskal_nih_13P_C5_id
CAFTUQNGDROXEZ-UHFFFAOYSA-N	CAFTUQNGDROXEZ	CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	8-O-Acetylharpagide	8-O-Acetylharpagide;6-Epi-8-O-acetylharpagide;97169-44-3;[4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate;b-D-Glucopyranoside,7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl, [1S-(1a,4aa,5b,7a,7aa)]-;NCGC00385118-01;LS-14603;[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate;[4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate;1-(Hexopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate;NCGC00385118-01_C17H26O11_1-(Hexopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate	406.147512	-2.893399999999997	both	nihnp	pluskal_nih_13P_C5_id
FNIRVWPHRMMRQI-JLFYWXTPSA-N	FNIRVWPHRMMRQI	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	NCGC00385114-01	NCGC00385114-01;NCGC00385114-01_C41H70O13_(3beta,5xi,6alpha,9xi,12beta)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	770.481642	1.758900000000002	both	nihnp	pluskal_nih_13P_C5_id
PWAOOJDMFUQOKB-DQASNDRCSA-N	PWAOOJDMFUQOKB	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C	NCGC00385113-01	NCGC00385113-01;NCGC00385113-01_C48H82O18_(3beta,5xi,6alpha,9xi,12beta)-6-{[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-3,12-dihydroxydammar-24-en-20-yl beta-D-glucopyranoside	946.550116	-0.0283999999999935	both	nihnp	pluskal_nih_13P_C5_id
NNWMHSNRRWMMBI-CTLQTXLOSA-N	NNWMHSNRRWMMBI	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(O)C(C)(CO)C7C(O)CC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	NCGC00385122-01	NCGC00385122-01;NCGC00385122-01_C48H78O20_beta-D-Glucopyranose, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3beta,5xi,6beta,9xi)-2,3,6,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-	974.508645	-1.9178999999999893	both	nihnp	pluskal_nih_13P_C5_id
RGSHXVKKSKRNJG-PZFYVFTCSA-N	RGSHXVKKSKRNJG	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)OC6C(O)CC7(C)C(CCC8(C)C7CC=C7C9C(C(=O)OC%10OC(CO)C(O)C(O)C%10O)(CCC(C)C9(C)O)CCC78C)C6(CO)C(=O)O)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O[C@H]6[C@H](O)C[C@@]7(C)C(CC[C@]8(C)C7CC=C7[C@H]9[C@](C(=O)O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)(CC[C@@H](C)[C@@]9(C)O)CC[C@]78C)[C@@]6(CO)C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O	132282-69-0	132282-69-0;NCGC00385121-01;NCGC00385121-01_C72H110O24_(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,12-Dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-3-({[(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-4-picenyl]carbonyl}oxy)-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahy	1358.738704	2.4491000000000107	missing	nihnp	pluskal_nih_13P_C5_id
UUZWMJQAEYBHAO-UHFFFAOYSA-N	UUZWMJQAEYBHAO	CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3	CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3	5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one	5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one;CHEBI:181875;NCGC00385131-01;5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]uran-3-one;NCGC00385131-01_C15H22O4_Azuleno[5,6-c]furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-4,8-dihydroxy-6,6,8-trimethyl-	266.151809	1.4078	negative	nihnp	pluskal_nih_13P_C6_id
JYWSARFDLXXOHT-UHFFFAOYSA-N	JYWSARFDLXXOHT	COc1ccc(C(O)C(C)OC2OC(CO)C(O)C(O)C2O)cc1	COc1ccc(C(O)C(C)OC2OC(CO)C(O)C(O)C2O)cc1	(-)-erythro-Anethole glycol 2-glucoside	(-)-erythro-Anethole glycol 2-glucoside;2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;217973-39-2;CHEBI:167928;NCGC00385130-01;NCGC00385130-01_C16H24O8_Hexopyranoside, 2-hydroxy-2-(4-methoxyphenyl)-1-methylethyl	344.147118	-1.5835199999999994	negative	nihnp	pluskal_nih_13P_C6_id
WZYGIALDVOKLLL-UHFFFAOYSA-N	WZYGIALDVOKLLL	CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C	CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C	CHEBI:143757	CHEBI:143757;NCGC00385123-01;7b,9-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9ah-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate;NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate	390.204239	1.386	negative	nihnp	pluskal_nih_13P_C6_id
CAFTUQNGDROXEZ-XBDCZORHSA-N	CAFTUQNGDROXEZ	CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	8-O-Acetylharpagide	8-O-Acetylharpagide;6926-14-3;8-Acetylharpagide;Acetylharpagide;3-Acetylharpagide;8-?O-?Acetylharpagide;CHEMBL523290;8-OAc-harpagide;8--cetylharpagide;MLS002473158;MEGxp0_000602;ACon1_000486;DTXSID101346466;HMS2198M04;HY-N0757;BDBM50250347;MFCD03700750;s9474;AKOS030530356;NCGC00169032-01;NCGC00169032-03;AC-34969;BS-17945;SMR001397250;8-Acetylharpagide, >=85% (LC/MS-ELSD);CS-0009785;NCGC00169032-03_C17H26O11_(1S,4aS,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate	406.147512	-2.893399999999997	both	nihnp	pluskal_nih_13P_C6_id
ROWKODQLOIEBHL-ASVQSLTASA-N	ROWKODQLOIEBHL	COC(=O)C1(C)C(=O)C=CC2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12	COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(cc(C(C)C)cc3O)[C@H](O)C(OC(C)=O)C12	211686-25-8	211686-25-8;methyl (1R,4aS,9S,10S)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate;methyl (1R,4aS,9S)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate;NCGC00385132-01_C23H28O7_1-Phenanthrenecarboxylic acid, 10-(acetyloxy)-1,2,4a,9,10,10a-hexahydro-5,9-dihydroxy-1,4a-dimethyl-7-(1-methylethyl)-2-oxo-, methyl ester, (1R,4aS,9S,10S)-	416.183503	2.05986	both	nihnp	pluskal_nih_13P_C6_id
HLBZSQOUBVLLLL-UHFFFAOYSA-N	HLBZSQOUBVLLLL	COC(=O)C12CCC(C)C(C)C1C1=CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2	COC(=O)C12CCC(C)C(C)C1C1=CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2	MEGxp0_001750	MEGxp0_001750;ACon1_001995;NCGC00179932-01;NCGC00179932-02;methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;NCGC00179932-02_C33H52O4_Methyl 3-acetoxyurs-12-en-28-oate	512.38656	7.748700000000009	missing	nihnp	pluskal_nih_13P_C6_id
LARPFJIXBULVPK-UHFFFAOYSA-N	LARPFJIXBULVPK	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1(C)O	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1(C)O	NCGC00385137-01	NCGC00385137-01;NCGC00385137-01_C36H58O10_Hexopyranose, 1-O-(3,19,23-trihydroxy-28-oxours-12-en-28-yl)-	650.402998	2.4353	both	nihnp	pluskal_nih_13P_C6_id
JYJQDEJTMZLRDG-OSPWRJODSA-N	JYJQDEJTMZLRDG	CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OCC(O)C(O)C6OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC45C)C3(C)C)OC(CO)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385128-01	NCGC00385128-01;NCGC00385128-01_C64H104O30_alpha-L-Arabinopyranose, O-beta-D-glucopyranosyl-(1->4)-O-6-deoxy-alpha-L-altropyranosyl-(1->2)-1-O-[(3beta,5xi,9xi,16alpha)-3-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-28-yl]-	1352.661242	-4.082699999999996	both	nihnp	pluskal_nih_13P_C6_id
LASMTIIWUCJLEH-YMILTQATSA-N	LASMTIIWUCJLEH	OCC1OC(Oc2c3c(O)cccc3c(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2c3c(O)cccc3c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	alpha-Hydrojuglone 4-glucoside	alpha-Hydrojuglone 4-glucoside;39015-63-9;SCHEMBL1628311;DTXSID101310960;NCGC00385147-01;1,4,8-Trihydroxynaphthalene 1-O-.beta.-D.-glucopyranoside;NCGC00385147-01_C16H18O8_beta-D-Glucopyranoside, 4,8-dihydroxy-1-naphthalenyl;(2S,3R,4S,5S,6R)-2-[(4,8-dihydroxy-1-naphthyl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol	338.100168	-2.38595	negative	nihnp	pluskal_nih_13P_C7_id
KNFOHFRALRKTOJ-UHFFFAOYSA-N	KNFOHFRALRKTOJ	COc1c(O)ccc(CC2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1	COc1c(O)ccc(CC2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1	lariciresinol 4-O-glucoside	lariciresinol 4-O-glucoside;CHEBI:189460;NSC729869;NSC-729869;NCGC00385145-01;2-[4-[4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00385145-01_C26H34O11_beta-D-Glucopyranoside, 2-methoxy-4-[(2S,3R,4R)-tetrahydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-furanyl]phenyl	522.210112	-1.832259999999997	both	nihnp	pluskal_nih_13P_C7_id
SKOYDNZXMHBVBB-CBMGPWMLSA-N	SKOYDNZXMHBVBB	CC(C)CC(=O)OCC1OC(COC(=O)CC(C)C)(OC2OC(CO)C(O)C(O)C2O)C(OC(=O)CC(C)C)C1OC(=O)CC(C)C	CC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C	CHEBI:182003	CHEBI:182003;NCGC00385146-01;[(2R,3R,4S,5S)-3,4-bis(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate;NCGC00385146-01_C32H54O15_1,3,4,6-Tetrakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D-glucopyranoside	678.346271	0.9924000000000048	both	nihnp	pluskal_nih_13P_C7_id
PACOALGXOJLUSI-CEVVBJQHSA-N	PACOALGXOJLUSI	CC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(C)=O)CC(C)C13OC(C)(C)C(C(OC(=O)c1ccccc1)C2OC(C)=O)C3OC(C)=O	CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1	CHEMBL4472211	CHEMBL4472211;60389-87-9;NCGC00385148-01;[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate;NCGC00385148-01_C37H42O13_(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,8-diyl dibenzoate	694.262541	3.889980000000001	positive	nihnp	pluskal_nih_13P_C7_id
BCUDKRWNGQAFLF-GYMZVKDOSA-N	BCUDKRWNGQAFLF	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C	NCGC00347372-02	NCGC00347372-02;NCGC00347372-02_C45H74O17_beta-D-Glucopyranoside, (3beta,5beta,9xi,14xi,25S)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-[beta-D-glucopyranosyl-(1->2)]-	886.492601	0.2940000000000069	both	nihnp	pluskal_nih_13P_C7_id
CTEPYEUIZNZLPO-VGPNSHIZSA-N	CTEPYEUIZNZLPO	CC=C(C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(CO)C(O)C(O)C8O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C	Hoodigoside I	Hoodigoside I;946409-71-8;NCGC00385143-01;NCGC00385143-01_C60H96O22_(3beta,9xi,12beta,14beta)-3-{[beta-D-Glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate	1168.639325	4.082700000000012	both	nihnp	pluskal_nih_13P_C7_id
ZISPNNMNSQFMCA-KCRSBVRCSA-N	ZISPNNMNSQFMCA	CC1OC(OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O	CC1OC(O[C@@H]2[C@H](O)[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H]2C)C(O)C(O)C1OC1OCC(O)C(O)C1O	MEGxp0_001226	MEGxp0_001226;ACon1_001365;NCGC00385141-01;NCGC00385141-01_C70H110O37_beta-D-Galactopyranose, O-hexopyranosyl-(1->2)-O-[O-pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]-6-deoxy-1-O-[(3beta,5xi,9xi,16alpha)-3-[[O-beta-D-galactopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy]-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-	1542.672594	-6.987200000000035	negative	nihnp	pluskal_nih_13P_C7_id
CZERVEZDFDLOPJ-CWKFGCKUSA-N	CZERVEZDFDLOPJ	CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O	CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C	NCGC00385144-01	NCGC00385144-01;NCGC00385144-01_C77H120O41_beta-D-Galactopyranose, O-beta-D-glucopyranosyl-(1->3)-O-[O-beta-D-xylopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)]-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(3beta,5xi,9xi)-3-[[O-beta-D-galactopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy]-23,28-dioxoolean-12-en-28-yl]-, 4-acetate	1700.730503	-6.923900000000059	both	nihnp	pluskal_nih_13P_C7_id
NVVDQMVGALBDGE-UHFFFAOYSA-N	NVVDQMVGALBDGE	CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13	CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13	CORONARIDINE	CORONARIDINE;Coronardine;467-77-6;(+)-Coronaridine;SCHEMBL18722965;NSC-127490;NCGC00385157-01;NCGC00385157-01_C21H26N2O2_Ibogamine-18-carboxylic acid, methyl ester	338.199428	2.717360000000001	positive	nihnp	pluskal_nih_13P_C8_id
LIBPIQPLFSFCQV-DGVWJRTPSA-N	LIBPIQPLFSFCQV	COc1cc(C(=O)OCC2OC(Oc3ccccc3C=CC(=O)O)C(O)C(O)C2O)cc(OC)c1OC	COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC	NCGC00385149-01	NCGC00385149-01;NCGC00385149-01_C25H28O12_(2E)-3-(2-{[6-O-(3,4,5-Trimethoxybenzoyl)-beta-D-glucopyranosyl]oxy}phenyl)acrylic acid	520.158076	-1.1054599999999977	both	nihnp	pluskal_nih_13P_C8_id
MGHSCXCFVZJHPT-SHPXBDENSA-N	MGHSCXCFVZJHPT	CC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CC(C)C13OC(C)(C)C(C(OC(=O)c1ccccc1)C2OC(C)=O)C3OC(C)=O	CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1	Alatolin	Alatolin;60389-86-8;CHEMBL4591903;NCGC00385150-01;[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate;NCGC00385150-01_C42H44O13_(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,5,8-triyl tribenzoate	756.278191	5.129170000000004	positive	nihnp	pluskal_nih_13P_C8_id
AYOUXYCHXQUGRS-DGUYMCJHSA-N	AYOUXYCHXQUGRS	CC1OC(OC2C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@@H]2C(=O)O)[C@H](O)[C@H](O)[C@H]1O	601478-64-2	601478-64-2;NCGC00385153-01;NCGC00385153-01_C54H86O23_1-O-[(3beta,5xi,9xi)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	1102.555989	-0.9153999999999848	both	nihnp	pluskal_nih_13P_C8_id
RYHDIBJJJRNDSX-HGTRPUCXSA-N	RYHDIBJJJRNDSX	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	MEGxp0_000896	MEGxp0_000896;ACon1_001163;NCGC00385158-01;BRD-A58864047-001-01-0;NCGC00385158-01_C59H96O26_beta-D-Glucopyranose, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta,5xi,9xi,18xi)-3-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]-	1220.618983	-2.5443999999999893	both	nihnp	pluskal_nih_13P_C8_id
XNRKDQAHYBHQDY-XYSYQHEKSA-N	XNRKDQAHYBHQDY	CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OCC(O)(CO)C1O	CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C	NCGC00385152-01	NCGC00385152-01;NCGC00385152-01_C61H94O30_beta-D-Galactopyranose, O-beta-D-glucopyranosyl-(1->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(2beta,3beta,5xi,9xi)-3-(beta-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-, 4-acetate	1306.582992	-2.816600000000004	both	nihnp	pluskal_nih_13P_C8_id
UJWCQKVQESVVNY-HSGUXQHDSA-N	UJWCQKVQESVVNY	CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OC(CO)C(O)C(O)C1O	CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C	NCGC00385151-01	NCGC00385151-01;NCGC00385151-01_C62H96O31_beta-D-Galactopyranose, O-beta-D-glucopyranosyl-(1->3)-O-[O-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-1-O-[(2beta,3beta,5xi,9xi)-3-(beta-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-, 4-acetate	1336.593556	-3.45730000000001	both	nihnp	pluskal_nih_13P_C8_id
YRHUFVXOCWGIII-ORWUQDDNSA-N	YRHUFVXOCWGIII	CC1OC(OC2C(O)COC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(OC3OCC(O)(CO)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	Astersaponin C	Astersaponin C;NCGC00385156-01;125085-17-8;NCGC00385156-01_C73H118O38_6-Deoxy-alpha-L-mannopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->3)-alpha-L-arabinopyranosyl-(1->4)-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-alpha-L-mannopyranosyl-(1->2)]-1-O-[(2beta,3beta,5xi,9xi,16alpha)-3-{[6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl]oxy}-2,16-dihydroxy-28-oxoolean-12-en-28-yl]-beta-D-xylopyranose	1602.730109	-7.54460000000005	missing	nihnp	pluskal_nih_13P_C8_id
VLCHQFXSBHIBRV-NJPMDSMTSA-N	VLCHQFXSBHIBRV	CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	Mussaenosidic acid	Mussaenosidic acid;82451-22-7;(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid;MEGxp0_000766;SCHEMBL2636258;CHEMBL3426657;CHEBI:167726;DTXSID701345616;NCGC00347506-02;NCGC00347506-02_C16H24O10_(1S,4aS,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	376.136947	-2.095099999999998	negative	nihnp	pluskal_nih_13P_C9_id
AMBQHHVBBHTQBF-UOUCRYGSSA-N	AMBQHHVBBHTQBF	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O)C2C	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12	Loganin	Loganin;18524-94-2;Loganoside;7-Hydroxy-6-desoxyverbenalin;CHEBI:15771;H7WJ16Q93C;(1S,4aS,6S,7R,7aS)-Methyl 6-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate;(-)-Loganin;C17H26O10;UNII-H7WJ16Q93C;Meliatin;NSC-606403;EINECS 242-398-0;NSC 606403;Spectrum_001503;SpecPlus_000563;LOGANIN [MI];Spectrum2_001637;Spectrum3_001875;Spectrum4_001914;Spectrum5_000628;Loganin, analytical standard;BSPBio_003350;KBioGR_002535;KBioSS_001983;DivK1c_006659;LOGANIN, (-)-;SCHEMBL307017;SPECTRUM1504066;SPBio_001733;MEGxp0_000723;CHEMBL1081584;ACon1_001749;KBio1_001603;KBio2_001983;KBio2_004551;KBio2_007119;KBio3_002852;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYL-, METHYL ESTER;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYL-, METHYL ESTER, (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,7.ALPHA.,7A.ALPHA.))-;HY-N0512;BDBM50279529;CCG-38757;MFCD00075645;s3835;AKOS022190418;CS-5019;LMPR0102070001;SDCCGMLS-0066747.P001;NCGC00178124-01;NCGC00178124-02;NCGC00178124-04;AC-34479;AS-75232;methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;C01433;A812937;Q-100220;5A5AFFBA-93AB-4635-A071-FC87B9DC023D;Q15426222;(1S)-1.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A.ALPHA.,5,6,7,7A.ALPHA.-HEXAHYDRO-6.ALPHA.-HYDROXY-7.ALPHA.-METHYLCYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID METHYL ESTER;(1S,4aS,6S,7R,7aS)-methyl 6-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;(1S,4aS,6S,7R,7aS)-Methyl6-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester;6-hydroxy-7-methyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYL-, METHYL ESTER, (1S,4AS,6S,7R,7AS)-;Cyclopenta[c]pyran-4-carboxylic acid,1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-;methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;METHYL (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,7.ALPHA.,7A.ALPHA.))-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-4-CARBOXYLATE;Methyl (1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta(c)pyran-4-carboxylate;Methyl 6-hydroxy-7-methyl-1-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5;NCGC00178124-04_C17H26O10_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-	390.152597	-2.1507999999999976	both	nihnp	pluskal_nih_13P_C9_id
RXRSNDCGNOOFLH-VZNNHAMSSA-N	RXRSNDCGNOOFLH	O=C(OCC1OC(OC2COC(CO)C(O)C2O)C(O)C(O)C1O)c1ccccc1	O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	CHEBI:182059	CHEBI:182059;NCGC00385160-01;[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate;NCGC00385160-01_C19H26O11_1,5-Anhydro-2-O-(6-O-benzoyl-alpha-D-galactopyranosyl)-D-glucitol	430.147512	-2.9056099999999967	both	nihnp	pluskal_nih_13P_C9_id
MIJYXULNPSFWEK-FQRDBSNUSA-N	MIJYXULNPSFWEK	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1	(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;oleanoic acid;SR-01000721517;MFCD00064914;MLS000574839;CHEMBL365375;MEGxp0_000902;SCHEMBL12313106;ACon1_000081;CHEBI:181619;US11266632, Compound 1;BDBM540811;HMS2203E04;AKOS016355979;NCGC00168812-01;NCGC00168812-02;SMR000156251;O0317;EN300-19635029;SR-01000721517-3;SR-01000721517-4;Olean-12-en-28-oic acid, 3-hydroxy-, (3b,5x,9x,18x)-;(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid;NCGC00168812-02_C30H48O3_Olean-12-en-28-oic acid, 3-hydroxy-, (3beta,5xi,9xi,18xi)-	456.360345	7.233600000000009	missing	nihnp	pluskal_nih_13P_C9_id
JXSVIVRDWWRQRT-BEELBYNOSA-N	JXSVIVRDWWRQRT	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C	UPCMLD-DP086	UPCMLD-DP086;CHEMBL278622;MEGxp0_001201;SCHEMBL12181437;UPCMLD-DP086:001;UPCMLD-DP086:002;ACon1_001033;NCGC00161642-01;NCGC00161642-02;NCGC00161642-03;BRD-A75707173-001-01-6;(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid;NCGC00161642-03_C30H48O5_Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,5xi,9xi,18xi)-	488.350175	5.0327000000000055	negative	nihnp	pluskal_nih_13P_C9_id
IBZLICPLPYSFNZ-HDKBWNSDSA-N	IBZLICPLPYSFNZ	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	ACon1_000569	ACon1_000569;CHEBI:181874;NCGC00168953-01;NCGC00168953-02;BRD-A16904978-001-01-8;(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;NCGC00168953-02_C47H76O17_(3beta,5xi,9xi,22beta)-22,24-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid	912.508251	1.3437000000000048	positive	nihnp	pluskal_nih_13P_C9_id
QZMAEZWZCGBZFK-VPQYALDZSA-N	QZMAEZWZCGBZFK	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1	Calenduloside H	Calenduloside H;26020-29-1;NCGC00347399-02;NCGC00347399-02_C48H76O19_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi,18xi)-3-[(3-O-beta-D-galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl]-	956.49808	0.2328000000000087	both	nihnp	pluskal_nih_13P_C9_id
SBXAKXAUCYYZRJ-BOCFYNOVSA-N	SBXAKXAUCYYZRJ	CC1OC(OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	1052721-36-4	1052721-36-4;NCGC00385159-01;NCGC00385159-01_C71H112O37_6-Deoxy-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-1-O-[(3beta,5xi,9xi,16alpha)-3-{[2-O-(beta-D-galactopyranosyl)-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose	1556.688245	-6.59870000000002	negative	nihnp	pluskal_nih_13P_C9_id
GRJLGDWPUYQSHL-QRPQFQDDSA-N	GRJLGDWPUYQSHL	CCC1C(=O)OC23C=CC4C(C(=O)O)=COC(OC12)C43	CCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43	NCGC00385161-01	NCGC00385161-01;NCGC00385161-01_C14H14O6_2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylic acid, 3-ethyl-3,3a,7a,9b-tetrahydro-2-oxo-, (3S,3aR,4aR,7aS,9aS,9bS)-	278.079038	0.8339999999999999	negative	nihnp	pluskal_nih_13P_C10_id
RJHSXEZOOUJAQE-ZSOIEALJSA-N	RJHSXEZOOUJAQE	C=C(C)C(=O)OC1CC(CO)CCCC(CO)=CC2OC(=O)C(=C)C21	C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21	MEGxp0_001235	MEGxp0_001235;ACon1_001260;RJHSXEZOOUJAQE-ZSOIEALJSA-;CHEBI:182302;[(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate;NCGC00347587-02;(10Z)-6,10-Bis(hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,6,7,8,9,11a-decahydrocyclodeca[b]furan-4-yl methacrylate;[(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]uran-4-yl] 2-methylprop-2-enoate;NCGC00347587-02_C19H26O6_2-Propenoic acid, 2-methyl-, (10Z)-2,3,3a,4,5,6,7,8,9,11a-decahydro-6,10-bis(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-yl ester	350.172939	1.6732999999999998	both	nihnp	pluskal_nih_13P_C10_id
BRXADWYLMDAXBU-FLXITYBYSA-N	BRXADWYLMDAXBU	O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=O)C=Cc2ccccc2)C(O)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	CHEBI:189525	CHEBI:189525;NCGC00385169-01;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate;6-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-1-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranose;NCGC00385169-01_C24H24O9_6-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-1-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranose	456.142032	0.4409699999999997	both	nihnp	pluskal_nih_13P_C10_id
SKNVKBJSSSJNCI-UIBFFPKISA-N	SKNVKBJSSSJNCI	O=C(C=Cc1ccc(O)cc1)OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12	O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12	Specioside	"Specioside;72514-90-0;CHEMBL2332355;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;[(1aS)-1a,1balpha,2,5aalpha,6,6abeta-Hexahydro-1abeta-hydroxymethyl-6alpha-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]oxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside;6-O-(p-Coumaroyl)catalpol;""(-)-Specioside;6-O-(E)-p-Coumaroylcatalpol"";CHEBI:181647;DTXSID801318410;BDBM50429455;NCGC00347822-02;beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)-6-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl;3-(4-Hydroxyphenyl)propenoic acid (1aS)-1abeta-(hydroxymethyl)-2alpha-(beta-D-glucopyranosyloxy)-1abeta,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6alpha-yl ester;NCGC00347822-02_C24H28O12_2-Propenoic acid, 3-(4-hydroxyphenyl)-, (1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E)-"	508.158076	-2.1375199999999985	both	nihnp	pluskal_nih_13P_C10_id
SBEFEKWSETYQKS-XQKJAACOSA-N	SBEFEKWSETYQKS	CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O	C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	MEGxp0_001056	MEGxp0_001056;ACon1_001221;NCGC00169560-01;NCGC00169560-02;BRD-A74166959-001-01-6;NCGC00169560-02_C36H56O9_Olean-12-ene-27,28-dioic acid, 3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-, (3beta,5xi,9xi,18xi)-	632.392433	5.150100000000007	negative	nihnp	pluskal_nih_13P_C10_id
ZTYDPVHKIPHQAR-YXSASFKJSA-N	ZTYDPVHKIPHQAR	CC(=CCCC(CO)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CC(O)C45CC35CCC12C)COC1OC(CO)C(O)C(O)C1O	C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CC(O)C45CC35CCC12C)COC1OC(CO)C(O)C(O)C1O	ACon1_001975	ACon1_001975;ACon1_001985;CHEBI:181772;NCGC00179944-01;NCGC00179944-02;NCGC00179944-04;BRD-A21849727-001-01-2;BRD-A21849727-001-02-0;(24Z)-26-(Hexopyranosyloxy)-1,21-dihydroxy-9,19-cyclolanost-24-en-3-yl hexopyranoside;2-[(Z)-7-hydroxy-6-[4-hydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00179944-04_C42H70O14_(24Z)-26-(Hexopyranosyloxy)-1,21-dihydroxy-9,19-cyclolanost-24-en-3-yl hexopyranoside	798.476557	0.7329000000000028	both	nihnp	pluskal_nih_13P_C10_id
QZMAEZWZCGBZFK-UOWPQPKISA-N	QZMAEZWZCGBZFK	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1	NCGC00385168-01	NCGC00385168-01;NCGC00385168-01_C48H76O19_Hexopyranose, 1-O-[(3beta,5xi,9xi,18xi)-3-[(3-O-hexopyranosylhexopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl]-	956.49808	0.2328000000000087	both	nihnp	pluskal_nih_13P_C10_id
ILPITJPUOQEFBC-OGCYOUFGSA-N	ILPITJPUOQEFBC	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(OC8OCC(O)(CO)C8O)C(O)C7O)C(C)(CO)C6C(O)CC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8OC[C@](O)(CO)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O	NCGC00385171-01	NCGC00385171-01;NCGC00385171-01_C62H100O32_alpha-L-Arabinopyranose, O-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-xylopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,16alpha)-2,6,16,23-tetrahydroxy-28-oxo-3-[[4-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-glucopyranosyl]oxy]olean-12-en-28-yl]-	1356.619771	-6.914900000000009	missing	nihnp	pluskal_nih_13P_C10_id
ILRCGYURZSFMEG-RKQHYHRCSA-N	ILRCGYURZSFMEG	OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Salidroside	Salidroside;10338-51-9;Rhodioloside;Rhodosin;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-3,4,5-triol;CHEBI:9009;CHEMBL465208;DTXSID4049034;M983H6N1S9;NSC-741643;MFCD00210553;DTXCID9028960;sallidroside;CAS-10338-51-9;salidroside, (-)-;Glucopyranoside, p-hydroxyphenethyl;2-(4-Hydroxyphenyl)ethyl beta-D-glucopyranoside;UNII-M983H6N1S9;Tyrosol glucoside;p-Hydroxyphenethyl glucopyranoside;Salidroside,(S);NCGC00169145-02;pyran-3,4,5-triol;salidroside (rhodioloside);Salidroside - Rhodioloside;beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl;SALIDROSIDE [USP-RS];MLS006010734;SCHEMBL148079;8-O-b-D-glucoside of tyrosol;MEGxp0_000478;Salidroside, analytical standard;ACon1_000366;2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3,4,5-triol;HMS3884N15;AMY22501;HY-N0109;Tox21_113565;(4-hydroxyphenethoxy)tetrahydro-2H-;BDBM50269651;NSC741643;s2396;4-hydroxyphenyl-2-ethylglucopyranoside;AKOS015895134;Tox21_113565_1;AC-6071;CCG-267467;CS-5300;NSC 741643;Salidroside, >=95% (LC/MS-ELSD);NCGC00169145-01;NCGC00169145-03;SMR001294679;SW219124-1;2-(4-Hydroxyphenyl)ethyl ?-D-glucopyranoside;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-;C06046;2-(4-Hydroxyphenyl)ethyl bet.-D-glucopyranoside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;A800725;Q-100031;Q7404463;TYROSOL .ALPHA.-(.BETA.-D-GLUCOPYRANOSIDE);BRD-K66030860-001-01-0;Salidroside, primary pharmaceutical reference standard;2-(4-HYDROXYPHENYL)ETHYL-.BETA.-D-GLUCOPYRANOSIDE;SALIDROSIDE (CONSTITUENT OF RHODIOLA ROSEA) [DSC];.BETA.-D-GLUCOPYRANOSIDE, 2-(4-HYDROXYPHENYL)ETHYL-;Salidroside, United States Pharmacopeia (USP) Reference Standard;(2R,3R,4S,5S,6R)-2-[2-(4-hydroxyphenyl)ethoxy]-6-methylol-tetrahydropyran-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3,4,5-triol;NCGC00169145-03_C14H20O7_2-(4-Hydroxyphenyl)ethyl beta-D-glucopyranoside	300.120903	-1.7659200000000002	negative	nihnp	pluskal_nih_13P_C11_id
CMKFQVZJOWHHDV-QYWJTTNJSA-N	CMKFQVZJOWHHDV	CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13	CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13	MEGxp0_001781	MEGxp0_001781;CHEMBL1418171;ACon1_000017;HY-N0252;AKOS032428206;NCGC00163649-01;NCGC00385182-01;BRD-A84497915-001-01-6;(6R,6aR)-methyl 7-ethyl-6,6a,9,10,12,13-hexahydro-5H-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6-carboxylate;NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-	336.183778	2.637460000000001	positive	nihnp	pluskal_nih_13P_C11_id
FTPHYXGWMIZVMP-UGZAWPFQSA-N	FTPHYXGWMIZVMP	C=C1C(=O)OC2C=C(C)CC3C=C(CC(OC(=O)C(C)=CC)C12)C(=O)O3	C=C1C(=O)O[C@@H]2/C=C(\C)CC3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3	[(3S,4R,8R,9E)-10-Methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate	[(3S,4R,8R,9E)-10-Methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate;185213-52-9;ACon0_000030;NCGC00384522-01!;NCGC00384522-02_C20H22O6_2-Butenoic acid, 2-methyl-, (3aR,4S,11E,12aR)-2,3,3a,4,5,9,10,12a-octahydro-11-methyl-3-methylene-2,7-dioxo-7H-9,6-methenofuro[2,3-f]oxacycloundecin-4-yl ester, (2Z)-	358.141638	2.554100000000001	missing	nihnp	pluskal_nih_13P_C11_id
JMIAZDVHNCCPDM-UHFFFAOYSA-N	JMIAZDVHNCCPDM	COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12	COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12	Uncarine A	Uncarine A;Isopteropodin;NSC601678;Formosanine;Mitraphyllin;Rubradinin;6899-73-6;(3R,20S)-19alpha-Methyl-2-oxoformosanan-16-carboxylic acid methyl ester;Rubaradinine;NSC-113093;NSC-113094;NSC-601678;MLS000863603;MEGxp0_002059;CHEMBL1886339;ACon1_000458;CHEBI:181753;Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19.alpha.)-;HMS2269J03;NSC113093;NSC113094;AKOS037514737;NCGC00169059-03;SMR000440716;FT-0775698;BRD-A92455874-001-01-3;Methyl 2-hydroxy-19-methyl-1,2-didehydroformosanan-16-carboxylate #;methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-]indolizine-6,3'-1H-indole]-4-carboxylate;NCGC00169059-03_C21H24N2O4_Spiro[3H-indole-3,6'(10'H)-[1H]pyrano[3,4-f]indolizine]-4'-carboxylic acid, 1,2,4'a,5',5'a,7',8',10'a-octahydro-1'-methyl-2-oxo-, methyl ester	368.173607	1.6271799999999994	positive	nihnp	pluskal_nih_13P_C11_id
OEWYXUOBTOXNMX-VBIQWIQDSA-N	OEWYXUOBTOXNMX	CC(=O)OCC(=CC(=O)O)CCC1C(CO)=CCC2C(C)(C)CCCC12C	CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C	(E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid	(E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid;CHEBI:182243;NCGC00385177-01;NCGC00385177-01_C22H34O5_2-Pentenoic acid, 3-[(acetyloxy)methyl]-5-[(1S,4aR,8aR)-1,4,4a,5,6,7,8,8a-octahydro-2-(hydroxymethyl)-5,5,8a-trimethyl-1-naphthalenyl]-, (2E)-	378.240624	4.111900000000004	negative	nihnp	pluskal_nih_13P_C11_id
NMZWRJYNVFANDI-XTUJKMMFSA-N	NMZWRJYNVFANDI	C=C(COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C1Cc2c(ccc(C(C)=O)c2)O1	C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1	NCGC00385179-01	NCGC00385179-01;1-[2-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone;NCGC00385179-01_C24H32O12_Ethanone, 1-[2,3-dihydro-2-[1-[[[6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-glucopyranosyl]oxy]methyl]ethenyl]-5-benzofuranyl]-	512.189376	-2.5415299999999954	negative	nihnp	pluskal_nih_13P_C11_id
QLJNETOQFQXTLI-UHFFFAOYSA-N	QLJNETOQFQXTLI	COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1	COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1	Symplocosin	"Symplocosin;24404-49-7;(-)-Pinoresinol 4-O-glucoside;11042-30-1;epipinoresinol-4'-O-glucopyranoside;2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;EPIPINORESINOL-4-O-GLUCOPYRANOSIDE;41607-20-9;69251-96-3;(+)-Piresil-4-O-beta-D-glucopyraside;(+)-pinoresinol 4-O-beta-D-glucopyranoside;74983-66-7;NSC35608;Epipinoresinol 4-O-glucoside;MLS000876969;MEGxp0_000349;CHEMBL1302893;ACon1_001148;DTXSID90417709;CHEBI:139469;HMS2269N21;BCP10898;Epipinoresinol-4'-O-beta-D-glucoside;NCGC00169630-01;NCGC00169630-02;SMR000440667;(+)-Piresil-4-O-(c)micro-D-glucopyraside;FT-0775801;BRD-A30201120-001-01-8;""(+)-Piresil-4-O-beta-D-glucopyraside; Pinoresinol 4-O-beta-D-glucopyranoside; Pinoresinol 4-O-glucoside; (+)-pinoresinol-(c)micro-D-glucoside"";NCGC00169630-02_C26H32O11_Hexopyranoside, 2-methoxy-4-[tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl"	520.194462	-1.2957599999999974	negative	nihnp	pluskal_nih_13P_C11_id
HZFQJXUVAZJXLJ-BBJWLDLUSA-N	HZFQJXUVAZJXLJ	COc1cc(C(=O)OCC2(O)COC(OC3C(Oc4ccc(O)cc4)OC(CO)C(O)C3O)C2O)cc(OC)c1O	COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O	NCGC00385181-01	NCGC00385181-01;4-Hydroxyphenyl 2-O-[5-O-(4-hydroxy-3,5-dimethoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside;NCGC00385181-01_C26H32O15_beta-D-Glucopyranoside, 4-hydroxyphenyl 2-O-[(2S,3R,4S)-tetrahydro-3,4-dihydroxy-4-[[(4-hydroxy-3,5-dimethoxybenzoyl)oxy]methyl]-2-furanyl]-	584.17412	-3.743459999999995	both	nihnp	pluskal_nih_13P_C11_id
RBFIISQAYNLQQY-ZROIWOOFSA-N	RBFIISQAYNLQQY	CC(C)C=C1NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O	CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O	Carnequinazoline A	Carnequinazoline A;1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-piperazino[2,1-b]quinazoline-3,6-dione;NCGC00385185-01;1175962-86-3;NCGC00385185-01_C18H21N3O2_(1Z)-4-Isopropyl-1-(2-methylpropylidene)-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione	311.163377	3.1370600000000017	positive	nihnp	pluskal_nih_13P_C12_id
TVZHDVCTOCZDNE-WVJYZQHISA-N	TVZHDVCTOCZDNE	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2	CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	Neosolaniol	Neosolaniol;36519-25-2;Solaniol;Neozolaniol;PLZ86LH7A6;Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate;NSC 197212;Solaniol (VAN);((2S,2'R,3'R,4'S,5'S,5a'R,7'S,9a'R)-4'-acetoxy-3',7'-dihydroxy-5',8'-dimethyl-2',3',4',5',7',9a'-hexahydrospiro[oxirane-2,10'-[2,5]methanobenzo[b]oxepin]-5a'(6'H)-yl)methyl acetate;Solaniol (sesquiterpene);NSC-197212;Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate, (3.alpha.,4.beta.,8.alpha.)-;UNII-PLZ86LH7A6;Neosolaniol, reference material;CHEMBL422680;MEGxm0_000186;ACon0_000395;ACon1_000821;BRN 3657281;NCGC00169326-01;NCGC00169326-03;BN162739;BRD-K73788704-001-01-4;Q63399720;4-beta,15-Diacetoxy-3-alpha,8-alpha-dihydroxy-12,13-epoxytrichothec-9-ene;Trichothec-9-ene, 12,13-epoxy-4-beta,15-diacetoxy-3-alpha,8-alpha-dihydroxy-;Trichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol, 12,13-epoxy-, 4,15-diacetate;[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate;NCGC00169326-03_C19H26O8_Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate, (3alpha,4beta,8alpha)-	382.162768	0.0956999999999994	missing	nihnp	pluskal_nih_13P_C12_id
DPTZOOXIEWHODB-XLDMSTKGSA-N	DPTZOOXIEWHODB	CC=CC=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12	RES-1149-2	RES-1149-2;(2E,4E)-2,4,6-Octatrienoic acid [(5R)-1,3,5,5aalpha,6,7,8,9,9a,9balpha-decahydro-9balpha-hydroxy-6,6,9abeta-trimethyl-1-oxonaphtho[1,2-c]furan]-5beta-yl ester;[(5R,5As,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate;MEGxm0_000041;CHEMBL1078730;ACon0_000051;ACon1_001277;NCGC00169507-01;NCGC00169507-03;173560-30-0;NCGC00169507-03_C23H30O5_2,4,6-Octatrienoic acid, (5R,5aS,9aS,9bS)-1,3,5,5a,6,7,8,9,9a,9b-decahydro-9b-hydroxy-6,6,9a-trimethyl-1-oxonaphtho[1,2-c]furan-5-yl ester, (2E,4E,6E)-	386.209324	3.6472000000000016	missing	nihnp	pluskal_nih_13P_C12_id
OUMWCYMRLMEZJH-RRFIZBDMSA-N	OUMWCYMRLMEZJH	CC1=CC(C)CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)C=CC(=O)C1O	CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CC(=O)[C@@H]1O	Chaetoglobosin A	Chaetoglobosin A;Chaetoglobosins;MLS000876953;50335-03-0;SMR000440607;cid_122811;BDBM42463;HMS2269J23;NCGC00385184-01_C32H36N2O5_chaetoglobin A	528.262422	3.349270000000001	both	nihnp	pluskal_nih_13P_C12_id
UQCSETXJXJTMKO-NLABLYSUSA-N	UQCSETXJXJTMKO	CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C	CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	NCGC00347566-02	NCGC00347566-02;NCGC00347566-02_C34H59N3O9_1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 4,10,16-trimethyl-3,6,9,12,18-pentakis(1-methylethyl)-15-[(1S)-1-methylpropyl]-, (3S,6R,9S,12R,15S,18R)-	653.42513	3.542500000000004	positive	nihnp	pluskal_nih_13P_C12_id
WDJUZGPOPHTGOT-XUDUSOBPSA-N	WDJUZGPOPHTGOT	CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O	C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	digitoxin	digitoxin;71-63-6;Digitoxoside;Crystodigin;Digitoxinum;Unidigin;Digitophyllin;Cristapurat;Digitoksin;Purpurid;Glucodigin;Lanatoxin;Crystodigin (TN);Digitalin, crystalline;DigitoXin, USP;tradigal;Digitalis;Cardidigin;Carditoxin;Cardigin;Coramedan;Digimerck;Acedoxin;Digipural;Digicor;Digitrin;1339-93-1;E90NZP2L9U;MLS000069787;DTXSID0022933;CHEBI:28544;NSC-7529;3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;Asthenthilo;Digitossina;Digitoxosidum;Carditalin;Digitaline;Digitoksim;Digitoxin 100 microg/mL in Acetonitrile;Digitoxina;Digitoxine;SMR000058529;Monodigitoxoside;Mono-digitoxid;Mono-glycocard;DTXCID102933;Digitossina [DCIT];NSC 7529;Mono-digitoxid [German];Digitoxine [INN-French];Digitoxinum [INN-Latin];Tri-digitoxoside [German];Digitoxina [INN-Spanish];Digitoxigenin-tridigitoxosid;CAS-71-63-6;3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide;Caswell No. 349;Digitoxigenin-tridigitoxosid [German];UNII-E90NZP2L9U;NSC7529;CCRIS 7116;HSDB 215;Digitoxin [USP:INN:BAN:JAN];NCGC00159428-02;3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13;EINECS 200-760-5;EPA Pesticide Chemical Code 097002;BRN 0076678;Digitoxin for LC assay;DIGITOXIN [INN];DIGITOXIN [JAN];DIGITOXIN [MI];DIGITOXIN [HSDB];DIGITOXIN [VANDF];DIGITOXINUM [HPUS];DIGITOXIN [USP-RS];DIGITOXIN [WHO-DD];DIGITOXIN [WHO-IP];Digitoxin (JAN/USP/INN);SCHEMBL20940;CHEMBL254219;cid_441207;GTPL6782;MEGxp0_001901;DIGITOXIN [ORANGE BOOK];DIGITOXIN [EP MONOGRAPH];DIGITOXIN [USP IMPURITY];REGID_for_CID_441207;ACon0_000319;ACon1_000610;BDBM46356;DIGITOXIN [USP MONOGRAPH];DIGITOXINUM [WHO-IP LATIN];CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-;HY-B1357;Tox21_111659;Tox21_302269;LMST01120018;AKOS015915863;Digitoxin, >=92% (HPLC), powder;Tox21_111659_1;CCG-208538;CS-5502;DB01396;SMP1_000096;DIGOXIN IMPURITY A [EP IMPURITY];NCGC00094652-06;NCGC00142623-02;NCGC00142623-03;NCGC00142623-04;NCGC00142623-05;NCGC00255265-01;AS-75726;Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-;SBI-0051348.P003;D0542;C06955;D00297;D89676;EN300-123649;Q423890;Q-100791;SR-01000721879-2;BRD-K63668566-001-01-7;A572A148-EC30-47D2-A32A-C9D8A93F8EFC;Digitoxin, British Pharmacopoeia (BP) Reference Standard;Z1552200029;Digitoxin, European Pharmacopoeia (EP) Reference Standard;Digitoxin, United States Pharmacopeia (USP) Reference Standard;(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXAPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE;(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE;(3beta,5beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide;3.BETA.-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-5.BETA.-CARD-20(22)-ENOLIDE;3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide;4-((1S,2S,5S,11S,7R,10R,14R,15R)-5-{5-[5-((2S,4S,5S,6R)-4,5-dihydroxy-6-methyl (2H-3,4,5,6-tetrahydropyran-2-yloxy))(4S,5S,2R,6R)-4-hydroxy-6-methyl(2H-3,4,5 ,6-tetrahydropyran-2-yloxy)](4S,5S,2R,6R)-4-hydroxy-6-methyl(2H-3,4,5,6-tetrah ydropyran-2-yloxy);4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-(((2R,4S,5S,6R)-5-(((2S,4S,5S,6R)-5-(((2S,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one;4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one;4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one;Card-20(22)-enolide, 3-((O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-;Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-;Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy, (3beta,5beta)-;Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-;NCGC00142623-05_C41H64O13_Crystodigin	764.434692	3.2473000000000014	negative	nihnp	pluskal_nih_13P_C12_id
RCINICONZNJXQF-MZXODVADSA-N	RCINICONZNJXQF	CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O	33069-62-4	"33069-62-4;P88XT4IS4D;Paclitaxel;Taxol;Taxol A;Yewtaxan;Abraxane;Plaxicel;Genaxol;Ebetaxel;Genetaxyl;Capxol;Paxene;Onxol;OncoGel;Cyclopax;Genexol;Intaxel;Mitotax;Pacliex;Paxceed;TaxAlbin;EmPAC;ABI-007;Onxal;Zisu;LipoPac;Taxus Liberte;Taxus stent;EndoTAG 1;LEP-ETU;Genexol-PM;Tocosol Paclitaxel;NSC-125973;(-)-Paclitaxel;Taxus;ABI 007;BMS 181339-01;MBT 0206;Paclitaxel (Taxol);NSC 125973;BMS-181339-01;HSDB 6839;DHP 107;DHP-107;DRG-0190;NK 105;NSC125973;QW 8184;Liposome-entrapped paclitaxel easy-to-use;Paclitaxel (taxus canadensis);CHEMBL428647;(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b-diyl diacetate;5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine;DTXSID9023413;CHEBI:45863;nab-paclitaxel;MBT-0206;ABI-007 COMPONENT PACLITAXEL;NK-105;(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester;QW-8184;NCGC00164367-01;Padexol;MFCD00869953;(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate;Cynviloq;Nanoxel;Sindaxel;Xorane;Cypher select;Coroflex Please;Taxus Express;7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.;(NAB)-Paclitaxel;SMR000857385;EndoTAG-1;SR-01000075350;Abraxane I.V. Suspension;UNII-P88XT4IS4D;Anzatax;Infinnium;Nanotaxel;Paclical;Pacligel;Paxoral;CCRIS 8143;Paclitaxel,(S);Paclitaxel [USAN:USP:INN:BAN];Abraxane (TN);(2alpha,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate;[diacetoxy-[(2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-dihydroxy-tetramethyl-oxo-[?]yl] benzoate;5?,20-Epoxy-1,7?-dihydroxy-9-oxotax-11-ene-2?,4,10?,13?-tetrayl 4,10-diacetate 2-benzoate 13-[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate];Taxol (Paclitaxel);CAS-33069-62-4;IG 001;BMS-181339;Paclitaxel-SSMM-VIP;P-SSMM-VIP;PACLITAXEL [MI];PACLITAXEL [INN];PACLITAXEL [JAN];Prestwick3_000155;PACLITAXEL [HSDB];PACLITAXEL [USAN];TAXOL (TN);PACLITAXEL [VANDF];PACLITAXEL [MART.];SCHEMBL3976;3PPC5TL76P;Nova-12005;PACLITAXEL [USP-RS];PACLITAXEL [WHO-DD];Paclitaxel, Taxus brevifolia;BIDD:PXR0046;BSPBio_000290;KBioGR_002509;KBioSS_002517;Paclitaxel (JAN/USP/INN);MLS002154218;MLS002695976;OAS-PAC-100;PACLITAXEL [EMA EPAR];BPBio1_000320;DTXCID603413;GTPL2770;MEGxp0_001940;Taxol (TN) (Bristol Meyers);PACLITAXEL [GREEN BOOK];PACLITAXEL [ORANGE BOOK];ACon1_002231;KBio2_002509;KBio2_005077;KBio2_007645;KBio3_002987;ANX-513;DHP-208;DTS-301;PACLITAXEL [EP MONOGRAPH];PACLITAXEL [USP IMPURITY];SDP-013;cMAP_000068;ORAXOL COMPONENT PACLITAXEL;HMS2090D07;HMS2095O12;HMS2231A16;HMS3712O12;PACLITAXEL [USP MONOGRAPH];Abraxane (albumin-bound suspension);ABRAXANE COMPONENT PACLITAXEL;ACT02709;HY-B0015;MPI-5018;Tox21_112107;BDBM50001839;NSC745099;ABI 007 COMPONENT PACLITAXEL;AKOS007930675;AKOS015969673;AKOS025312303;CCG-220155;CS-1145;DB01229;GS-6554;NSC-745099;NCGC00164367-02;NCGC00164367-03;NCGC00164367-04;NCGC00164367-05;NCGC00164367-10;Paclitaxel, From Taxus brevifolia, 95%;(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-Dodecahydro-4,6,9,11,12,12b-hexahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one 6,12b-diacetate, 12-benzoate, 9-ester with (2R,3S)-N-benzoyl-3-phenylisoserine;NAB-PACLITAXEL COMPONENT PACLITAXEL;NCI60_000601;Paclitaxel, from Taxus yannanensis, powder;PACLITAXEL IMPURITY L [EP IMPURITY];AB00513812;D00491;EN300-117275;M02242;N88686;AB00513812-02;AB00513812-03;Paclitaxel, Antibiotic for Culture Media Use Only;Q423762;7,4]benz[1,2-b]oxete,benzenepropanoic acid deriv.;Q-201533;SR-01000075350-1;SR-01000075350-3;SR-01000075350-6;SR-01000075350-7;SR-01000075350-9;BRD-K62008436-001-03-1;BRD-K62008436-001-05-6;BRD-K62008436-001-22-1;Paclitaxel, from semisynthetic (from Taxus sp.), >=97%;Paclitaxel, European Pharmacopoeia (EP) Reference Standard;Paclitaxel, from Taxus brevifolia, >=95% (HPLC), powder;Paclitaxel, United States Pharmacopeia (USP) Reference Standard;12-benzoate, 9-ester with (2R,3S)-N-benzoyl-3-phenylisoserine;""Paclitaxel, Pharmaceutical Secondary Standard; Certified Reference Material"";Paclitaxel natural for peak identification, European Pharmacopoeia (EP) Reference Standard;(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-Dodecahydro 4,6,9,11,12,12b-hexahydroxy-4a,8,13,13-tetramethyl-7,11-methano 5Hcyclodeca(3,4)benz(1,2-b)oxet-5-one 6,12b-diacetate,;(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-4,6,12b-Tris(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-beta-(benzoylamino)-alpha-hydroxybenzenepropanoate;(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-(benzoylamino)-a-hydroxybenzenepropanoate;(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate;(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]benzoate;1203669-79-7;4,7beta,10beta-tris(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1-hydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate;4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate;BENZENEPROPANOIC ACID, .BETA.-(BENZOYLAMINO)-.ALPHA.-HYDROXY-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,11-DIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-;Benzenepropanoic acid, 6,12b-bis(acetyl oxy)-12-(benzoyloxy)- 2a,3,4,4a,5,6,9,10,11,12,12a,12b,- dodecahydro-4,11- dihydroxy-4a,8,13,13-tetramethyl-5-oxo- 7,11-methano- 1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR- [2a.alpha.,4.beta.,4a.beta.,6.beta.,9.alpha.(alpha. R*,.beta.S*),11.alpha.,12.alpha.,12a.alpha.,12b.alpha.]]-;Benzenepropanoic acid, b-(benzoylamino)-.alpha.-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (aR,bS)-;Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-4,6,12b-tris(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-;Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13;Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-;Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 4,6,12b-tris(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-;Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H;Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2a-alpha,4-beta,4a-beta,6-beta,9-alpha(alpha-R*,beta-S*),11-alpha,12-alpha,12a-alpha, 12b-alpha))-;Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha))-;Paclitaxel semi-synthetic for peak identification, European Pharmacopoeia (EP) Reference Standard;Paclitaxel semi-synthetic for system suitability, European Pharmacopoeia (EP) Reference Standard;Tax-11-en-9-one, 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha- hexahydroxy-, 4,10-diacetate 2-benzoate, 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine;Tax-11-en-9-one, 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha-hexahydroxy-, 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine (8CI);Tax-11-en-9-one,20-epoxy-1,2.alpha.,4,7.beta., 10.beta.,13.alpha.- hexahydroxy-, 4,10-diacetate 2- benzoate,13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine;NCGC00164367-10_C47H51NO14_Taxol"	853.330955	3.5715700000000017	both	nihnp	pluskal_nih_13P_C12_id
POASCAFEUZQXNU-MACSXGQBSA-N	POASCAFEUZQXNU	CC=C(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)=CC)C(OC3OC(CO)C(OC(=O)C(C)=CC)C(OC(=O)C(C)=CC)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)C(C)=CC)C(OC(=O)C(C)=CC)C1O	C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O	NCGC00385186-01	NCGC00385186-01;[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate;NCGC00385186-01_C54H78O27_	1158.473047	-0.6461999999999861	both	nihnp	pluskal_nih_13P_C12_id
IBJRJSQUSVUUDO-UHFFFAOYSA-N	IBJRJSQUSVUUDO	C=C(C(=O)O)C1CC(O)C2(C)CCCC(=C)C2C1	C=C(C(=O)O)C1CC(O)C2(C)CCCC(=C)C2C1	NCGC00384956-01	NCGC00384956-01;2-(4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid;NCGC00384956-01_C15H22O3_2-Naphthaleneacetic acid, decahydro-4-hydroxy-4a-methyl-alpha,8-bis(methylene)-	250.156895	2.760700000000001	missing	nihnp	pluskal_nih_13P_E2_id
MMHTXEATDNFMMY-UHFFFAOYSA-N	MMHTXEATDNFMMY	COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1	COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1	NCGC00384948-01	NCGC00384948-01;FT-0661533;FT-0699678;6H-Dibenzo[b,d]pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-, (2.alpha.,3.beta.,4a.beta.)-(.+/-.)-;6H-Dibenzo[b,d]pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-, (2R,3R,4aR)-rel-;NCGC00384948-01_C15H16O6_6H-Dibenzo[b,d]pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-	292.094688	-0.1954400000000002	negative	nihnp	pluskal_nih_13P_E2_id
CDLCYGMBGYOXDH-YBZTZATGSA-N	CDLCYGMBGYOXDH	CC(O)C(O)C=CC=CC(=O)OC1C=C(C(=O)O)C(O)(CO)C2(C)CCCC(C)(C)C12	CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C(C(=O)O)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12	NCGC00384946-01	NCGC00384946-01;NCGC00384946-01_C23H34O8_(1S,4R,4aS,8aS)-4-{[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]oxy}-1-hydroxy-1-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid	438.225368	1.3328999999999989	negative	nihnp	pluskal_nih_13P_E2_id
IUXQFJTWMSIYNY-HPSGFCEASA-N	IUXQFJTWMSIYNY	CC(=O)OC1C(Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)OC(CO)C(O)C1O	CC(=O)O[C@H]1[C@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O	2'-Acetylsalicortin	2'-Acetylsalicortin;MEGxp0_001476;ACon1_000022;NCGC00168868-02;BRD-A83622217-001-01-5;NCGC00168868-02_C22H26O11_2-Cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, [2-[(2-O-acetyl-beta-D-glucopyranosyl)oxy]phenyl]methyl ester	466.147512	-1.3876199999999987	both	nihnp	pluskal_nih_13P_E2_id
QZGOQORSUIQVIR-UIXQMLBBSA-N	QZGOQORSUIQVIR	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(=O)O)C(=O)O)Cc3c1O2	CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(=O)O)C(=O)O)Cc3c1O2	NCGC00384954-01	NCGC00384954-01;2-[(3R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid;NCGC00384954-01_C28H37NO8_2-[(6'R,8a'S)-4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl]pentanedioic acid	515.251917	2.4840500000000008	both	nihnp	pluskal_nih_13P_E2_id
QYTFUUGRKFACBM-MHESFOKOSA-N	QYTFUUGRKFACBM	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC1OC(CO)C(O)C(O)C1O	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	7-Glucosyl-11-methylodeoside	7-Glucosyl-11-methylodeoside;MEGxp0_000482;ACon0_000903;ACon1_000436;NCGC00169081-01;NCGC00169081-02;NCGC00169081-02_C23H34O16_beta-D-Glucopyranose, 1-[2-[(2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetate]	566.184685	-4.488199999999991	both	nihnp	pluskal_nih_13P_E2_id
FYTGEKJFCXSGKK-LHVPILOOSA-N	FYTGEKJFCXSGKK	COc1c(O)cc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(OC(C)=O)C2OC(C)=O)cc1	COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1	MEGxp0_000717	MEGxp0_000717;NCGC00384952-01;NCGC00384952-01_C35H44O19_(1aS,1bS,2S,5aR,6S,6aS)-6-({2,3-Di-O-acetyl-6-deoxy-4-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	768.247679	-2.597929999999991	both	nihnp	pluskal_nih_13P_E2_id
PCHWYSGBVKSPAM-VNWDAGECSA-N	PCHWYSGBVKSPAM	CC(=O)OC1C(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)OC(C)C(OC(=O)C=Cc2ccccc2)C1OC(=O)C=Cc1ccccc1	CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1	Scropolioside B	Scropolioside B;NCGC00384953-01;[(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyl-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] (E)-3-phenylprop-2-enoate;116084-90-3;NCGC00384953-01_C41H46O17_(1aS,1bS,2S,5aR,6S,6aS)-6-({2-O-Acetyl-6-deoxy-3,4-bis-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	810.2735	0.2514800000000081	both	nihnp	pluskal_nih_13P_E2_id
QASOACWKTAXFSE-AATRIKPKSA-N	QASOACWKTAXFSE	CC(=O)C=CC1(O)C(C)(C)CC(O)CC1(C)O	CC(=O)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O	(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one	(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one;CHEBI:168487;NCGC00384973-01;(+/-)-e-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)-but-3-en-2-one;(3E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one;(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one;NCGC00384973-01_C13H22O4_(3E)-4-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)-3-buten-2-one	242.151809	0.7945999999999998	negative	nihnp	pluskal_nih_13P_E3_id
CUAPOUHDJKWLOB-UHFFFAOYSA-N	CUAPOUHDJKWLOB	CC1(CO)CC2C(O)C(=O)C3(CO)CC3(C)C2C1	CC1(CO)CC2C(O)C(=O)C3(CO)CC3(C)C2C1	3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one	3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one;CHEBI:181663;NCGC00384966-01;NCGC00384966-01_C14H22O4_3-Hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyloctahydrocyclopropa[e]inden-2(1H)-one	254.151809	0.3434999999999995	missing	nihnp	pluskal_nih_13P_E3_id
QPCYNIYZPDJCMB-XLFHBGCDSA-N	QPCYNIYZPDJCMB	COC1=CC(=O)CC(C)C12Oc1c(C2=O)c(OC)cc(OC)c1	COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(C2=O)c(OC)cc(OC)c1	Dechlorogriseofulvin	Dechlorogriseofulvin;3680-32-8;7-Dechloro Griseofulvin;7-Dechlorogriseofulvin;ER776J3MGD;Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 2',4,6-trimethoxy-6'-methyl-;(2S,5'R)-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione;Spiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione, 2',4,6-trimethoxy-6'-methyl-;(1'S,6'R)-2',4,6-Trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione;Dechlorogriseofulvin, 7-;UNII-ER776J3MGD;MEGxm0_000111;CHEMBL4086724;ACon1_000934;2',4,6-Trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione;NCGC00169215-01;NCGC00169215-02;GRISEOFULVIN IMPURITY B [EP IMPURITY];BRD-K81081971-001-01-0;Q27896679;(2S,5'R)-3',4,6-trimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione;(1'S,6'R)-2',4,6-TRIMETHOXY-6'-METHYLSPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE;(2S)-2',4,6-Trimethoxy-6'beta-methylspiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione;NCGC00169215-02_C17H18O6_(2S,6'R)-2',4,6-Trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione;SPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE, 2',4,6-TRIMETHOXY-6'-METHYL-, (1'S,6'R)-	318.110338	0.7149599999999998	positive	nihnp	pluskal_nih_13P_E3_id
QNQBPPQLRODXET-KGJPDOCNSA-N	QNQBPPQLRODXET	CC=CC1C=CC2CC(C)CCC2C1(C)C(O)=C1C(=O)C(CO)N(C)C1=O	C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)[C@@H](CO)N(C)C1=O	Equisetin	Equisetin;Epiequisetin;MEGxm0_000491;DTXSID301017641;NCGC00384969-01_C22H31NO4_(5R)-3-({(1S,2R,4aS,6R,8aR)-1,6-Dimethyl-2-[(1E)-1-propen-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}carbonyl)-4-hydroxy-5-(hydroxymethyl)-1-methyl-1,5-dihydro-2H-pyrrol-2-one	373.225308	3.021300000000001	negative	nihnp	pluskal_nih_13P_E3_id
NWNMAVFXIRDAPM-BTFXEFBNSA-N	NWNMAVFXIRDAPM	CC1=CC(=O)C(O)C2(C)C1CC1OC(=O)C(O)C3(O)C(C)C(O)C(O)C2C13C	CC1=CC(=O)[C@@H](O)[C@@]2(C)C1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)C2[C@@]13C	NCGC00347801-02	NCGC00347801-02;NCGC00347801-02_C20H28O8_(1beta,5xi,9xi,11beta,12alpha,15beta)-1,11,12,14,15-Pentahydroxypicras-3-ene-2,16-dione	396.178418	-1.0861000000000005	negative	nihnp	pluskal_nih_13P_E3_id
AFHCRQREQZIDSI-OVUASUNJSA-N	AFHCRQREQZIDSI	O=C(OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O)c1ccccc1	O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	Sucrose 6-benzoate	Sucrose 6-benzoate;6-o-Benzoylsucrose;127924-16-7;HTD278O4JF;[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate;UNII-HTD278O4JF;SCHEMBL237200;alpha-D-Glucopyranoside, beta-D-fructofuranosyl, 6-benzoate;NCGC00384971-01;Q27280086;.ALPHA.-D-GLUCOPYRANOSIDE, .BETA.-D-FRUCTOFURANOSYL, 6-BENZOATE;NCGC00384971-01_C19H26O12_beta-D-Fructofuranosyl 6-O-benzoyl-alpha-D-glucopyranoside	446.142426	-3.5856099999999955	both	nihnp	pluskal_nih_13P_E3_id
WYZMMUAUJZZQCB-QGLHYGDASA-N	WYZMMUAUJZZQCB	CC(C)(O)C1CCC2(CO)C(O)CCC(C)(O)C2C1OC1OC(CO)C(O)C(O)C1O	CC(C)(O)[C@@H]1CC[C@]2(CO)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Dictamnoside D	Dictamnoside D;MEGxp0_000847;ACon0_000421;ACon1_000688;CHEBI:181536;NCGC00169456-01;NCGC00169456-02;(2R,3R,4S,5S,6R)-2-[[(1R,2R,4aS,5S,8S,8aR)-5,8-dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00169456-02_C21H38O10_(1R,2R,4aS,5S,8S,8aR)-5,8-Dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxy-2-propanyl)-8-methyldecahydro-1-naphthalenyl beta-D-glucopyranoside	450.246497	-2.146999999999996	negative	nihnp	pluskal_nih_13P_E3_id
FFEDQMUTKXNOJV-UMVOKLPLSA-N	FFEDQMUTKXNOJV	COC(=O)CC1C(C)(C)C(OC(=O)c2ccccc2)C2CC3=C4CC(=O)OC(c5cocc5)C4(C)CCC3C1(C)C2=O	COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O	NCGC00384964-01	NCGC00384964-01;NCGC00384964-01_C34H38O8_7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, 10-(benzoyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-4a,7,9,9-tetramethyl-2,13-dioxo-, methyl ester, (4R,4aR,7R,8S,10R,11R)-	574.256668	5.911080000000006	positive	nihnp	pluskal_nih_13P_E3_id
HRUASHPCEMXOMR-UHFFFAOYSA-N	HRUASHPCEMXOMR	COc1ccc(CC(NC(C)=O)C(=O)O)cc1	COc1ccc(CC(NC(C)=O)C(=O)O)cc1	2-acetamido-3-(4-methoxyphenyl)propanoic Acid	2-acetamido-3-(4-methoxyphenyl)propanoic Acid;N-acetyl-O-methyltyrosine;Acetyl-O-methyl-L-tyrosine;N-Acetyl-O-methyl-DL-tyrosine;SCHEMBL10660397;CHEBI:182331;AKOS005350473;NCGC00384987-01;53796-61-5;FT-0638748;EN300-25790882;2-(Acetylamino)-3-(4-methoxyphenyl)propanoic acid;NCGC00384987-01_C12H15NO4_N-Acetyl-O-methyltyrosine	237.100108	0.3098799999999994	both	nihnp	pluskal_nih_13P_E4_id
PGEAMAHHYHSLDB-UHFFFAOYSA-N	PGEAMAHHYHSLDB	CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(O)OC1=O	CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(O)OC1=O	NCGC00384992-01	NCGC00384992-01;NCGC00384992-01_C20H26O6_	362.172939	1.8548	negative	nihnp	pluskal_nih_13P_E4_id
GGIXZFAMVYMLGS-LYONFKQCSA-N	GGIXZFAMVYMLGS	CC1CC2OC(=O)C3(C)CCCC(C)(C23)C1(O)CCC1=CC(=O)OC1O	C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC1=CC(=O)OC1O	ACon1_000721	ACon1_000721;NCGC00169423-01;NCGC00169423-02;NCGC00169423-02_C20H28O6_(2aS,5aR,7R,8aR)-6-Hydroxy-6-[2-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-2a,5a,7-trimethyldecahydro-2H-naphtho[1,8-bc]furan-2-one	364.188589	2.0772	missing	nihnp	pluskal_nih_13P_E4_id
HFYDDOQMBZTGBR-PSHKLKHSSA-N	HFYDDOQMBZTGBR	CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00384989-01	NCGC00384989-01;3-Oxo-5,5-dimethyl-6-[3-(beta-D-glucopyranosyloxy)butyl]-1-cyclohexene-1-carboxylic acid;NCGC00384989-01_C19H30O9_1-Cyclohexene-1-carboxylic acid, 6-[3-(beta-D-glucopyranosyloxy)butyl]-5,5-dimethyl-3-oxo-	402.188983	-0.4021999999999994	negative	nihnp	pluskal_nih_13P_E4_id
RMFDCHYDPYVNFA-AKVWERCLSA-N	RMFDCHYDPYVNFA	CC(CC(C)OC1OC(CO)C(O)C(O)C1O)OC(=O)C=Cc1ccc(O)cc1	CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1	4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate	4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate;ACon1_002378;CHEBI:182813;NCGC00169902-01;NCGC00169902-02;BRD-A53746644-001-01-1;NCGC00169902-02_C20H28O9_2-Propenoic acid, 3-(4-hydroxyphenyl)-, 3-(beta-D-glucopyranosyloxy)-1-methylbutyl ester, (2E)-	412.173332	-0.5849199999999997	both	nihnp	pluskal_nih_13P_E4_id
LRKGVEXMBFESEF-ZROIWOOFSA-N	LRKGVEXMBFESEF	C=C1C(OC2OCC(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CCC(C)=CCO	C=C1C(OC2OCC(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\CO	CHEBI:181101	CHEBI:181101;NCGC00384981-01;NCGC00384981-01_C25H42O7_;2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol	454.293054	1.9088999999999987	positive	nihnp	pluskal_nih_13P_E4_id
NBWDKCDWCBQNQQ-BYTYBPAGSA-N	NBWDKCDWCBQNQQ	O=C(O)c1c(O)c2ccccc2c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1	O=C(O)c1c(O)c2ccccc2c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1	NCGC00384984-01	NCGC00384984-01;NCGC00384984-01_C22H26O13_	498.137341	-3.5223499999999976	both	nihnp	pluskal_nih_13P_E4_id
NFGQKKGYMKRYEF-CATOSXSLSA-N	NFGQKKGYMKRYEF	COC1C=C2C(CCC(OC3OC(CO)C(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)C(O)C(C=C(C)C)OC4OC(CO)C(O)C(O)C4O)CCC3(C)C12	CO[C@H]1C=C2C(CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)C([C@H](C)C(O)C(C=C(C)C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC[C@@]3(C)C12	NCGC00384988-01	NCGC00384988-01;NCGC00384988-01_C43H72O14_(1S,7S,8xi,9beta,17xi)-1-(beta-D-Allopyranosyloxy)-22-hydroxy-7-methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-23-yl beta-D-allopyranoside	812.492207	1.5499000000000025	both	nihnp	pluskal_nih_13P_E4_id
MXXWOMGUGJBKIW-YPCIICBESA-N	MXXWOMGUGJBKIW	O=C(C=CC=Cc1cc2c(cc1)OCO2)N1CCCCC1	O=C(/C=C/C=C/c1cc2c(cc1)OCO2)N1CCCCC1	piperine	"piperine;94-62-2;1-Piperoylpiperidine;Bioperine;Piperin;7780-20-3;FEMA No. 2909;(E,E)-1-piperoylpiperidine;(2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one;N-[(E,E)-Piperoyl]piperidine;AI 3-01439;Piperidine, 1-piperoyl-, (E,E)-;piperidine, 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-;(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one;NSC-21727;1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;N-(E,E)-piperoyl-piperidine;CHEMBL43185;U71XL721QK;DTXSID3021805;CHEBI:28821;NSC21727;Piperoylpiperidine;Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (E,E)-;Piperidine, 1-(5-(3,4-methylenedioxyphenyl)-1-oxo-2,4-pentadienyl)-;1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine;Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-, (E,E)-;DTXCID701805;1-[(2E,4E)-5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoyl]piperidine;5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one;Piperidine, 1-((2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-;Piperine [USP];SMR000112278;CCRIS 5572;Piperine (aliphatic);1-Piperoylpiperidine, (E,E)-;SR-01000638580;Piperidine, 1-piperoyl-;""Bioperine;1-Piperoylpiperidine"";EINECS 202-348-0;NSC 21727;UNII-U71XL721QK;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one;CAS-94-62-2;Piperine,(S);1-Piperylpiperidine;Prestwick_398;MFCD00005839;1,3-Benzodioxol-5-yl-1-oxo-2,4-pentadienyl-piperine;1-Piperoyl-piperidine;NSC 242267;Piperine, >=97%;ST079380;starbld0008505;Piperidine, (E,E)-;PIPERINE [FHFI];PIPERINE [INCI];AI3-01439;PIPERINE [MI];Prestwick2_000474;Prestwick3_000474;Spectrum5_001507;PIPERINE [USP-RS];PIPERINE [WHO-DD];1-(5-(1,3-Benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine, (E,E)-;Piperine, >=97%, FG;SCHEMBL94058;SCHEMBL94059;BSPBio_000608;BSPBio_002515;Piperine, analytical standard;MLS002153830;MLS002473213;BIDD:ER0675;SPECTRUM1500873;BPBio1_000670;GTPL2489;N-EE-PIPEROYL-PIPERIDINE;Piperine (1-Piperoylpiperidine);CHEBI:93043;FEMA 2909;HMS502P16;2,4-Pentadien-1-one, 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E)-;HMS1569O10;HMS1921M12;HMS2092M22;HMS2096O10;HMS2270M18;Pharmakon1600-01500873;1-trans,trans-piperinoyl-piperidine;AMY40672;BCP18901;HY-N0144;Tox21_201990;Tox21_302746;1-(5-(3,4-Methylenedioxyphenyl)-1-oxo-2,4-pentadienyl)piperidine;1-PIPEROYL-(E,E)-PIPERIDINE;BBL027541;BDBM50148573;CCG-39991;NSC757803;s2344;STL377909;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one;AKOS003369047;CS-6155;DB12582;NSC-757803;SDCCGMLS-0066693.P001;IDI1_000954;(piperidin-1-yl)penta-2,4-dien-1-one;NCGC00094872-01;NCGC00094872-02;NCGC00094872-03;NCGC00094872-04;NCGC00094872-05;NCGC00094872-06;NCGC00094872-09;NCGC00256392-01;NCGC00259539-01;AC-11746;AS-17442;LS-14576;SBI-0051621.P002;CS-0368434;P0460;SW196642-2;EN300-20100;C03882;P-6920;AB00052185_08;EN300-7392817;AG-205/01792022;Q414501;(2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)-1-;SR-01000638580-1;SR-01000638580-2;SR-01000638580-5;SR-01000638580-6;BRD-K59522102-001-08-8;PIPERINE (CONSTITUENT OF BLACK PEPPER) [DSC];Q27164772;1,3-Benzodioxol-5-yl-1-oxo-2,4-pentadienyl-piperidine;Piperine, European Pharmacopoeia (EP) Reference Standard;Z104476830;1-[5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoyl]piperidine;4-(1,3-Benzodioxole-5-yl)-1,3-butenylpiperidino ketone;Piperine, United States Pharmacopeia (USP) Reference Standard;5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone;5-(1,3-dioxaindan-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one;Piperidine,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-, (E,E)-;(E,E) 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine;(E,E)-1-(5-(1,3-BENZODIOXOL-5-YL)-2,4-PENTADIENOYL)PIPERIDINE;1-[(2E,4E)-5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoyl]piperidine #;(2E,4E)-5-(1,3-dioxaindan-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one;147030-08-8;NCGC00094872-09_C17H19NO3_(2E,4E)-5-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2,4-pentadien-1-one"	285.136493	2.01767	positive	nihnp	pluskal_nih_13P_E5_id
KDNJTHIKZATBIB-HKIVJWRYSA-N	KDNJTHIKZATBIB	O=C(C=Cc1ccccc1O)OC1OC(CO)C(O)C(O)C1O	O=C(/C=C/c1ccccc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:182999	CHEBI:182999;NCGC00385000-01;beta-D-Glucopyranose, 1-O-[(2E)-3-(2-hydroxyphenyl)-1-oxo-2-propen-1-yl]-;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate;NCGC00385000-01_C15H18O8_beta-D-Glucopyranose, 1-O-[(2E)-3-(2-hydroxyphenyl)-1-oxo-2-propen-1-yl]-	326.100168	-1.7686200000000003	both	nihnp	pluskal_nih_13P_E5_id
BOPPUHZKIKFBHH-GEOUXAIOSA-N	BOPPUHZKIKFBHH	COc1c(OC)cc2c(c1)C1CCN3CC=CC45CCC1C34N2C(=O)C5	COc1c(OC)cc2c(c1)[C@@H]1CCN3CC=C[C@@]45CC[C@H]1[C@@]34N2C(=O)C5	MEGxp0_002053	MEGxp0_002053;ACon0_001068;ACon1_001344;NCGC00384995-01;BRD-K19075058-001-01-5;NCGC00384995-01_C21H24N2O3_(1S,8R,16S,17R)-11,12-Dimethoxy-5,15-diazahexacyclo[13.4.2.0~1,16~.0~5,16~.0~8,17~.0~9,14~]henicosa-2,9,11,13-tetraen-21-one	352.178693	1.54576	positive	nihnp	pluskal_nih_13P_E5_id
QIEPESYLHXEYLK-WTKUDMQKSA-N	QIEPESYLHXEYLK	CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)CC2(C)C12CO2	CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)C[C@@]2(C)[C@]12CO2	SCHEMBL20682616	SCHEMBL20682616;CHEBI:182230;NCGC00385002-01;[(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate;NCGC00385002-01_C22H32O7_Butanoic acid, 3-methyl-, (3alpha,8alpha,12xi)-15-(acetyloxy)-12,13-epoxy-3-hydroxytrichothec-9-en-8-yl ester	408.214803	2.1511	missing	nihnp	pluskal_nih_13P_E5_id
FTOITBUDZWGLAG-FOHNRTRWSA-N	FTOITBUDZWGLAG	C=C(C(=O)OC)C1CCC2(C)C(OC3OC(CO)C(O)C(O)C3O)CC(=O)C(C)C2C1O	C=C(C(=O)OC)C1CCC2(C)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)C(C)C2C1O	NCGC00384994-01	NCGC00384994-01;NCGC00384994-01_C22H34O10_	458.215197	-1.0969999999999989	negative	nihnp	pluskal_nih_13P_E5_id
OFPMGMVAOWDSRN-AAJBOKNFSA-N	OFPMGMVAOWDSRN	O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=Cc2ccccc2)C(=O)O)C(O)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O/C(=C/c2ccccc2)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	NCGC00384999-01_C24H24O10_2-({6-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-3-phenylacrylic acid	NCGC00384999-01_C24H24O10_2-({6-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-3-phenylacrylic acid	472.136947	0.3266699999999998	both	nihnp	pluskal_nih_13P_E5_id
CHSDMOZSQFIUGK-PTOWJVERSA-N	CHSDMOZSQFIUGK	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12	CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@H]3[C@@](O)(CO)[C@@H]12	NCGC00384998-01	NCGC00384998-01;NCGC00384998-01_C21H32O12_Butanoic acid, 3-methyl-, (1aS,1bS,5S,5aS,6S,6aS)-2-[(beta-D-glucopyranosyloxy)methyl]-1a,1b,5,5a,6,6a-hexahydro-6-hydroxy-6-(hydroxymethyl)oxireno[3,4]cyclopenta[1,2-c]pyran-5-yl ester	476.189376	-2.630799999999997	both	nihnp	pluskal_nih_13P_E5_id
YOFHAHMLGOFXAB-OBCDOPQVSA-N	YOFHAHMLGOFXAB	COC(=O)C1=COC(OC2OC(COC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)C2C(CO)=CCC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	CHEMBL1078909	CHEMBL1078909;NCGC00384993-01;(1S)-1alpha-[6-O-[(E)-3,5-Dimethoxy-4-hydroxycinnamoyl]-beta-D-glucopyranosyloxy]-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester;NCGC00384993-01_C28H34O14_Methyl (1S,4aS,7aS)-1-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate	594.194856	-1.683939999999996	negative	nihnp	pluskal_nih_13P_E5_id
DEFIJGJJJKEYGS-CQSZACIVSA-N	DEFIJGJJJKEYGS	COc1ccc(C2Cc3c(C(=O)O2)c(O)ccc3)cc1	COc1ccc([C@H]2Cc3c(C(=O)O2)c(O)ccc3)cc1	(3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one	(3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one;CHEBI:183667;NCGC00385013-01;4'-O-Methylhydrangenol, >=95% (LC/MS-ELSD);(3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one;3beta-(4-Methoxyphenyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one;NCGC00385013-01_C16H14O4_1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-(4-methoxyphenyl)-, (3R)-	270.089209	1.76605	missing	nihnp	pluskal_nih_13P_E6_id
GUXDHNIKRQCWIE-WMZUYDDLSA-N	GUXDHNIKRQCWIE	CC(C)=CC=CC(C)C1CCC2(C)CC3C(C)=CC(=O)C3C(CO)=CCC12	CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12	(6a)-21,21-O-dihydroophiobolin G	(6a)-21,21-O-dihydroophiobolin G;CHEBI:181659;NCGC00385006-01;(1R,3S,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one;NCGC00385006-01_C25H36O2_Dicyclopenta[a,d]cycloocten-3(3aH)-one, 7-[(2Z)-1,5-dimethyl-2,4-hexadien-1-yl]-6,6a,7,8,9,9a,10,10a-octahydro-4-(hydroxymethyl)-1,9a-dimethyl-, (4E,6aS,7R,9aR,10aS)-	368.27153	5.651300000000006	positive	nihnp	pluskal_nih_13P_E6_id
PHHROXLDZHUIGO-QBOCEEODSA-N	PHHROXLDZHUIGO	CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2	CC(=O)O[C@H]1CC2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)C2[C@]12CO2	NCGC00385012-01	NCGC00385012-01;NCGC00385012-01_C22H32O8_(1S,4aS,6S,7R,7aS)-6-Acetoxy-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate	424.209718	2.742000000000001	positive	nihnp	pluskal_nih_13P_E6_id
GUROHWQMGNHVRS-WOBGRXBASA-N	GUROHWQMGNHVRS	O=C(O)Cc1cn(C2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c2ccccc12	O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	NCGC00385010-01	NCGC00385010-01;NCGC00385010-01_C22H29NO12_	499.168975	-3.418129999999997	both	nihnp	pluskal_nih_13P_E6_id
JORLYMGTWNNOMY-CRIIYPOOSA-N	JORLYMGTWNNOMY	O=C(CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCO)OCCc1ccc(O)cc1	O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)cc1	NCGC00385019-01	NCGC00385019-01;NCGC00385019-01_C24H30O13_2H-Pyran-4-acetic acid, 5-carboxy-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-(2-hydroxyethylidene)-, alpha-[2-(4-hydroxyphenyl)ethyl] ester, (2S,3Z,4S)-	526.168641	-1.972919999999997	both	nihnp	pluskal_nih_13P_E6_id
GWTQDEWQHCDBEI-FBFHUZFZSA-N	GWTQDEWQHCDBEI	C=CC1C(OC2OC(CO)C(O)C(OC(=O)C=Cc3cc(OC)c(O)cc3)C2O)OC=C2C(=O)OCCC21O	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H]2O)OC=C2C(=O)OCC[C@]21O	NCGC00385017-01	NCGC00385017-01;NCGC00385017-01_C26H30O13_1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[[3-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-, (4aR,5R,6S)-	550.168641	-1.4777299999999978	both	nihnp	pluskal_nih_13P_E6_id
HWTKLHMQRXNNDR-PVZHQXNISA-N	HWTKLHMQRXNNDR	COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1cc(OC)c(O)cc1	COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1cc(OC)c(O)cc1	Jaslanceoside A	Jaslanceoside A;NCGC00385015-01;(4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid;NCGC00385015-01_C27H32O15_2H-Pyran-4-acetic acid, 5-carboxy-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-[2-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethylidene]-, alpha-methyl ester, (2S,3Z,4S)-	596.17412	-1.7753299999999954	both	nihnp	pluskal_nih_13P_E6_id
JEKOGXYPZLTPCU-DBSPAIGJSA-N	JEKOGXYPZLTPCU	O=C(O)Cc1cn(C2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c2ccccc12	O=C(O)Cc1cn([C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	NCGC00385011-01	NCGC00385011-01;NCGC00385011-01_C27H37NO16_	631.211234	-4.954829999999987	both	nihnp	pluskal_nih_13P_E6_id
NXPSZVSYBXSYPZ-IZZDOVSWSA-N	NXPSZVSYBXSYPZ	C=C1CCC=C(C(=O)O)CCC2C1CC2(C)C	C=C1CC/C=C(/C(=O)O)CCC2C1CC2(C)C	MEGxp0_001586	MEGxp0_001586;ACon0_000548;NCGC00385027-01;11,11-Dimethyl-8-methylenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid;(4E)-11,11-dimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene-4-carboxylic acid;NCGC00385027-01_C15H22O2_(4E)-11,11-Dimethyl-8-methylenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid	234.16198	3.789900000000003	missing	nihnp	pluskal_nih_13P_E7_id
FMWJHXDPCQWVEJ-JVLSTEMRSA-N	FMWJHXDPCQWVEJ	C=C(C(=O)O)C1CC=C2CCCC(C)C2(C)C1	C=C(C(=O)O)[C@@H]1CC=C2CCC[C@H](C)[C@@]2(C)C1	MEGxp0_001587	MEGxp0_001587;SCHEMBL10034660;ACon0_000317;ACon1_001002;NCGC00169769-01;NCGC00169769-02;2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid;NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-	234.16198	3.789900000000003	missing	nihnp	pluskal_nih_13P_E7_id
MTIXBBDFRVGBOQ-WQFFSLPPSA-N	MTIXBBDFRVGBOQ	C=C1C(=O)OC2CC3(C)C(CCC(C)O)C3CC12	C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)O)[C@@H]3C[C@H]12	Carabrol	Carabrol;(3aR,4aS,5S,5aR,6aR)-5-(3-hydroxybutyl)-5a-methyl-3-methylidene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one;CHEMBL3315227;68776-20-5;NCGC00385020-01;NCGC00385020-01_C15H22O3_(3aR,4aS,5S,5aR,6aR)-5-(3-Hydroxybutyl)-5a-methyl-3-methyleneoctahydro-2H-cyclopropa[f][1]benzofuran-2-one	250.156895	2.291300000000001	missing	nihnp	pluskal_nih_13P_E7_id
HHGREWJPFBZWTH-RWIJBZRFSA-N	HHGREWJPFBZWTH	CC1=C2CC3OC3(C)CCC3OC3(C)CC2(O)OC1=O	CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O	CHEBI:181645	CHEBI:181645;NCGC00385028-01;(3R,5S,10S,12R)-12-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadec-1(15)-en-14-one;NCGC00385028-01_C15H20O5_Bisoxireno[4,5:8,9]cyclodeca[1,2-b]furan-4(1aH)-one, 2,2a,6,6a,7a,8,9,9a-octahydro-2a-hydroxy-1a,5,7a-trimethyl-, (1aS,2aR,6aR,7aS)-	280.131074	1.4372999999999998	negative	nihnp	pluskal_nih_13P_E7_id
DNABNTQMDXKPON-ZIIYPAMZSA-N	DNABNTQMDXKPON	CC(=O)c1c(C)cc2cccc(O)c2c1OC1OC(CO)C(O)C(O)C1O	CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1-[8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone	1-[8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone;23140-69-4;NCGC00385029-01_C19H22O8_Ethanone, 1-[1-(beta-D-glucopyranosyloxy)-8-hydroxy-3-methyl-2-naphthalenyl]-;MEGxp0_000216;ACon0_000351;CHEBI:182235;DTXSID901347175;NCGC00385029-01	378.131468	-1.2275400000000003	both	nihnp	pluskal_nih_13P_E7_id
VHUNCYDAXJGCLO-AHMNSWSSSA-N	VHUNCYDAXJGCLO	COC(=O)c1ccccc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	Gaultherin	Gaultherin;MONOTROPITOSIDE;490-67-5;Monotropitin;39519L80TD;methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate;Monotropitosid;Monotropeoside;UNII-39519L80TD;methylsalicylate-GX;GAULTHERIN [MI];SCHEMBL615462;MEGxp0_000158;ACon1_000261;DTXSID20878440;CHEBI:139449;methylsalicylate beta-primeveroside;HY-N1965;NCGC00180731-02;MS-28045;CS-0018284;METHYL SALICYLATE .BETA.-PRIMEVEROSIDE;BRD-K54142860-001-01-7;Q27256859;methylsalicylate O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside;METHYL 2-O-.BETA.-D-XYLOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYLSALICYLATE;BENZOIC ACID, 2-((6-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, METHYL ESTER;NCGC00180731-02_C19H26O12_Methyl 2-{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}benzoate	446.142426	-3.4019199999999974	both	nihnp	pluskal_nih_13P_E7_id
BOHOBTRHAFBJOW-GXLHQHSHSA-N	BOHOBTRHAFBJOW	CC(CC=CC(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4C(CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C	CHEBI:181877	CHEBI:181877;81348-83-6;NCGC00385023-01;(3S,7S,8S,9R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde;NCGC00385023-01_C36H58O9_(1S,7S,9beta,23E)-9-Formyl-1,25-dihydroxy-10,14-dimethyl-4,9-cyclo-9,10-secocholesta-5,23-dien-7-yl beta-D-glucopyranoside	634.408083	3.2798000000000007	both	nihnp	pluskal_nih_13P_E7_id
XRCPVTIMWPBGBZ-XPWGGUAHSA-N	XRCPVTIMWPBGBZ	CC(C)CC1(C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)C=Cc1ccc(O)cc1)C(O)C2O	CC(C)CC1(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)/C=C/c1ccc(O)cc1)C(O)C2O	CHEBI:181360	CHEBI:181360;NCGC00385030-01;13,14-dihydroxy-15-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-(2-methylpropyl)-5,9-dioxo-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acid;NCGC00385030-01_C40H48O21_13,14-Dihydroxy-15-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-3-isobutyl-5,9-dioxo-3-{[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}benzyl)oxy]carbonyl}-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acid	864.268809	-2.2133399999999885	both	nihnp	pluskal_nih_13P_E7_id
SUAPQGLGNKUSLY-LJISPDSOSA-N	SUAPQGLGNKUSLY	CC1=CCC2(C)CCC(O)(C(C)C)C2C(O)C1	CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](O)C1	jaeschkeanadiol	jaeschkeanadiol;(1r,3ar,8s,8as)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol;41690-67-9;Jeschkeanadiol;CHEMBL516572;MEGxp0_001821;SCHEMBL14191665;ACon0_000432;ACon1_002070;CHEBI:193021;NCGC00179861-01;NCGC00179861-02;BRD-K12786533-001-01-9;NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)-	238.19328	2.8908000000000014	missing	nihnp	pluskal_nih_13P_E8_id
XAFJIIZCMNHLRS-UHFFFAOYSA-N	XAFJIIZCMNHLRS	C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12	C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12	8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione	8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione;CHEBI:181583;NCGC00385038-01;8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[][1]benzouran-2,7-dione;NCGC00385038-01_C15H18O4_8-Hydroxy-5,8a-dimethyl-3-methylene-3,3a,4,4a,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2,7-dione	262.120509	1.3904	negative	nihnp	pluskal_nih_13P_E8_id
IAYQFYAFBVYKJZ-QYBPNEJCSA-N	IAYQFYAFBVYKJZ	C=C1C(=O)OC2C=C(C)CCC=C(CO)CC(O)C12	C=C1C(=O)OC2/C=C(\C)CCC=C(CO)CC(O)C12	NCGC00385039-01_C15H20O4_(6Z,10E)-4-Hydroxy-6-(hydroxymethyl)-10-methyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one	NCGC00385039-01_C15H20O4_(6Z,10E)-4-Hydroxy-6-(hydroxymethyl)-10-methyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one	264.136159	1.4939999999999998	negative	nihnp	pluskal_nih_13P_E8_id
FADHJFXHKLXQOJ-NRWMFWRASA-N	FADHJFXHKLXQOJ	CC=CC=CC=CC(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C	C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C	NCGC00385036-01	NCGC00385036-01;NCGC00385036-01_C22H34N4O4_N-Methyl-N-[(2E,4E,6E)-2,4,6-octatrienoyl]valylalanylprolinamide	418.258006	1.1389000000000011	both	nihnp	pluskal_nih_13P_E8_id
MTZOEZDNESUECO-VUIINJGZSA-N	MTZOEZDNESUECO	CC1=C(C(=O)O)C(=CCOC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C(O)C1	CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1	NCGC00385033-01_C24H28O11_	NCGC00385033-01_C24H28O11_	492.163162	-0.65222	both	nihnp	pluskal_nih_13P_E8_id
KVRQGMOSZKPBNS-NCCAHFDFSA-N	KVRQGMOSZKPBNS	CC1(OC(=O)C=Cc2ccccc2)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12	NCGC00385034-01	NCGC00385034-01;NCGC00385034-01_C24H30O11_(1S,4aS,5S,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-phenylacrylate	494.178812	-1.2546099999999996	both	nihnp	pluskal_nih_13P_E8_id
DHHMFNAGLVIOCZ-LVPKXVBFSA-N	DHHMFNAGLVIOCZ	COc1cc(C=CC(=O)OCC2OC(OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)C(O)C(O)C2O)cc(OC)c1O	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	NCGC00385037-01	NCGC00385037-01;NCGC00385037-01_C27H34O15_	598.18977	-2.579139999999996	both	nihnp	pluskal_nih_13P_E8_id
UEBIBJSWHIZNCA-GLFBJFRVSA-N	UEBIBJSWHIZNCA	CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C	NCGC00385032-01	NCGC00385032-01;NCGC00385032-01_C58H98O26_(3beta,5xi,9xi,12beta)-12-Hydroxy-20-{[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinofuranosyl-(1->6)-beta-D-glucopyranosyl]oxy}dammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	1210.634633	-3.1001999999999805	both	nihnp	pluskal_nih_13P_E8_id
ITJIJDWFGMAIKB-PKIAMQTDSA-N	ITJIJDWFGMAIKB	CC1(C)CCCC2(C)C1C(O)C=C1COC(=O)C12O	CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O	STROBILACTONE A	STROBILACTONE A;MEGxm0_000200;CHEMBL1915268;ACon0_000549;ACon1_001381;9,ll-dihydroxy-6-oxodrim-7-ene;NCGC00180567-01;NCGC00180567-02;NCGC00180567-02_C15H22O4_Naphtho[1,2-c]furan-1(3H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-5,9b-dihydroxy-6,6,9a-trimethyl-, (5R,5aS,9aS)-	266.151809	1.4077999999999995	missing	nihnp	pluskal_nih_13P_E9_id
TVHDZSRRHQKNEZ-UHFFFAOYSA-N	TVHDZSRRHQKNEZ	C=CC1(C)CC=C2C(CCC3C(C)(C(=O)O)CCCC23C)C1	C=CC1(C)CC=C2C(CCC3C(C)(C(=O)O)CCCC23C)C1	CHEBI:181342	CHEBI:181342;NCGC00385046-01;NCGC00385046-01_C20H30O2_Pimara-9(11),15-dien-18-oic acid;7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid	302.22458	5.206200000000004	missing	nihnp	pluskal_nih_13P_E9_id
XIVYFPUTCCJWCJ-UHFFFAOYSA-N	XIVYFPUTCCJWCJ	C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12	C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12	SOLSTITIALIN DERIV 4704	SOLSTITIALIN DERIV 4704;NSC-352265;MEGxp0_000512;DTXSID20947367;CHEBI:182122;NSC352265;NCGC00385053-01;(3,8-Dihydroxy-6,9-dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-3-yl)methyl acetate;(3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]uran-3-yl)methyl acetate;NCGC00385053-01_C17H22O6_[3,8-Dihydroxy-6,9-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-3-yl]methyl acetate	322.141638	0.7253999999999996	positive	nihnp	pluskal_nih_13P_E9_id
LIGLPZJMSAQJSF-CUMWWUEVSA-N	LIGLPZJMSAQJSF	CC1CC2(O)OC(=O)C3=C2C(CCC3)C12CC(c1cocc1)OC2=O	CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O	NCGC00385045-01	NCGC00385045-01;NCGC00385045-01_C19H20O6_(3R,5S)-5-(3-Furyl)-8a'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione	344.125988	2.5811900000000003	negative	nihnp	pluskal_nih_13P_E9_id
LJUJJGHPDOTAAY-IQCUDVOSSA-N	LJUJJGHPDOTAAY	CC1CCC2(C)C3(C)CCC2(OC3=O)C12CC(c1cocc1)OC2=O	C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O	CHEBI:182361	CHEBI:182361;NCGC00180662-03;(1S,2R,3R,5'R,6R)-5'-(furan-3-yl)-3,6,7-trimethylspiro[9-oxatricyclo[5.2.2.01,6]undecane-2,3'-oxolane]-2',8-dione;(1S,2R,3R,5'R,6R)-5'-(uran-3-yl)-3,6,7-trimethylspiro[9-oxatricyclo[5.2.2.01,6]undecane-2,3'-oxolane]-2',8-dione;NCGC00180662-03_C20H24O5_5-(3-Furyl)-3',6',7'-trimethyldihydro-8'H-spiro[furan-3,2'-[9]oxatricyclo[5.2.2.0~1,6~]undecane]-2,8'-dione	344.162374	3.7311900000000016	positive	nihnp	pluskal_nih_13P_E9_id
KUPPZVXLWANEJJ-UXPPPGSFSA-N	KUPPZVXLWANEJJ	CC=C(C)C(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C	C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	BREVILIN A	BREVILIN A;16503-32-5;Brevelin A;6-O-angeloylprenolin;EKT624Z4TZ;6-O-angeloylplenolin;(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno(6,5-b)furan-4-yl (2Z)-2-methyl-2-butenoate;(3S,3AR,4S,4AR,7AR,8R,9AR)-3,4A,8-TRIMETHYL-2,5-DIOXO-3H,3AH,4H,7AH,8H,9H,9AH-AZULENO[6,5-B]FURAN-4-YL (2Z)-2-METHYLBUT-2-ENOATE;[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate;2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, (2Z)-;2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, (2Z)-;UNII-EKT624Z4TZ;CHEMBL2262842;DTXSID801318484;HY-N2959;AKOS032948665;NCGC00385048-01;2-Butenoic acid,2-methyl-,(3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-ylester, (2Z)-;AC-34175;MS-25328;CS-0023593;E80569;AMBROS-2-EN-12-OIC ACID, 6.ALPHA.,8.BETA.-DIHYDROXY-4-OXO-, 12,8-LACTONE, 2-METHYLCROTONATE, (Z)-;Ambros-2-en-12-oic acid, 6alpha,8beta-dihydroxy-4-oxo-, 12,8-lactone, 2-methylcrotonate, (Z)-;NCGC00385048-01_C20H26O5_(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl (2Z)-2-methyl-2-butenoate	346.178024	2.843300000000001	missing	nihnp	pluskal_nih_13P_E9_id
AMBQHHVBBHTQBF-XMTIJMGESA-N	AMBQHHVBBHTQBF	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O)C2C	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1CC(O)C2C	MEGxp0_000413	MEGxp0_000413;ACon1_000630;NCGC00168896-01;NCGC00168896-02;BRD-A43180403-001-01-7;NCGC00168896-02_C17H26O10_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, (1S)-	390.152597	-2.1507999999999976	negative	nihnp	pluskal_nih_13P_E9_id
WPPYDDRXZLFEFL-HXFWDPMSSA-N	WPPYDDRXZLFEFL	O=C(OC1OC(CO)C(O)C(O)C1O)c1c(C=Cc2ccccc2)cc(O)cc1O	O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(/C=C/c2ccccc2)cc(O)cc1O	NCGC00385051-01	NCGC00385051-01;CHEBI:182304;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate;NCGC00385051-01_C21H22O9_1-O-{2,4-Dihydroxy-6-[(E)-2-phenylvinyl]benzoyl}-beta-D-glucopyranose	418.126382	-0.8640500000000011	negative	nihnp	pluskal_nih_13P_E9_id
QKFYQBBBSKOMPQ-BKOATVBFSA-N	QKFYQBBBSKOMPQ	CC1(C)CCCC2(C)C(CCC(=CCO)CO)C(CO)=CCC12	CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO	MEGxp0_001601	MEGxp0_001601;ACon1_000121;CHEBI:181612;NCGC00180860-01;NCGC00180860-02;BRD-A11803545-001-01-1;(Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol;NCGC00180860-02_C20H34O3_2-Butene-1,4-diol, 2-[2-[(1S,8aR)-1,4,4a,5,6,7,8,8a-octahydro-2-(hydroxymethyl)-5,5,8a-trimethyl-1-naphthalenyl]ethyl]-, (2Z)-	322.250795	3.4488000000000025	negative	nihnp	pluskal_nih_13P_E10_id
NXCYBYJXCJWMRY-VGBBEZPXSA-N	NXCYBYJXCJWMRY	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O	CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O	GRAYANOTOXIN I	GRAYANOTOXIN I;Asebotoxin;Rhodotoxin;Acetylandromedol;Andromedotoxin;Grayanotoxane-3,5,6,10,14,16-hexol 14-acetate;W4E6HC3T2B;Rhodotoxine;CHEBI:5542;GTX-I;G-I;(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate;(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate;4720-09-6;Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetate;NSC 26711;NSC-26711;UNII-W4E6HC3T2B;GRAYANOTOXIN I [MI];MEGxp0_001761;SCHEMBL3229044;Grayanotoxin I (Andromedotoxin);CHEMBL3085397;ACon0_000384;ACon1_000099;HSDB 3463;Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3.beta.,6.beta.,14R)-;BRN 2065643;NCGC00168796-01;NCGC00168796-02;Q27106802;Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3beta,6beta,14R)-;7,9A-METHANO-9AH-CYCLOPENTA(B)HEPTALENE-2,4,8,11,11A,12(1H)- HEXOL-, DODECAHYDRO-1,1,4,8-TETRAMETHYL-, 12-ACETATE, (2S,3AS,4AR,7R,8R,9AS,11R,11AR,12R)-;7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-acetate (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-;7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol-, dodecahydro-1,1,4,8-tetramethyl-, 12-acetate, (2S,3aS,4aR,7R,8R,9aS,11R,11aR,12R)-;Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetat;NCGC00168796-02_C22H36O7_Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3beta,6beta,14R,16alpha)-	412.246103	0.7390999999999996	negative	nihnp	pluskal_nih_13P_E10_id
AAHSTEUFCXJGIV-DUBKMGCZSA-N	AAHSTEUFCXJGIV	C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)C(OC(C)=O)C12	C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12	MEGxp0_001853	MEGxp0_001853;ACon0_000442;NCGC00385056-01;NCGC00385056-01_C23H32O8_Propanoic acid, 2-methyl-, [(4S)-4-(acetyloxy)-5-[4-(acetyloxy)-1-methylbutyl]-2,3,3a,4,7,7a-hexahydro-3-methylene-2-oxo-6-benzofuranyl]methyl ester	436.209718	2.894800000000002	positive	nihnp	pluskal_nih_13P_E10_id
WFMPZQDIRPRCNA-PNWNLVJFSA-N	WFMPZQDIRPRCNA	C=C1CCC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(C)=O)C3C1OC(C)=O)C2(C)C	C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C	MEGxp0_001957	MEGxp0_001957;CHEMBL4079791;ACon0_000306;NCGC00385055-01;(1R,3E,5R,7S,11R,12R,13S,14S)-1,13-bis(acetyloxy)-3,6,6,14-tetramethyl-10-methylidene-2-oxotricyclo[10.3.0.0?,?]pentadec-3-en-11-yl acetate;NCGC00385055-01_C26H36O7_4H-Cyclopenta[a]cyclopropa[f]cycloundecen-4-one, 4a,7,8-tris(acetyloxy)-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-9-methylene-, (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-	460.246103	3.945300000000003	missing	nihnp	pluskal_nih_13P_E10_id
JPYYWXPAHJBKJX-VWSFRBHVSA-N	JPYYWXPAHJBKJX	C=C1CCC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C	C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C	5,15-Diacetyl-3-benzoyllathyrol	5,15-Diacetyl-3-benzoyllathyrol;Diacetyl benzoyl lathyrol;218916-52-0;Euphorbia factor L3;8986760I2S;[(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate;CHEMBL552128;DTXSID40176293;CHEBI:136008;UNII-8986760I2S;HY-N0562;MFCD09752801;s9279;CS-6028;DB11260;DIACETYL BENZOYL LATHYROL [INCI];NCGC00385054-01;AC-34587;Gongjinhyang seol whitening intensive cream;Q27270021;NCGC00385054-01_C31H38O7_4H-Cyclopenta[a]cyclopropa[f]cycloundecen-4-one, 4a,8-bis(acetyloxy)-7-(benzoyloxy)-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-9-methylene-, (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-	522.261754	5.184490000000006	missing	nihnp	pluskal_nih_13P_E10_id
XIPQZLUSSJDAIC-UYESFEPRSA-N	XIPQZLUSSJDAIC	CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O	Saccatoside	Saccatoside;85819-35-8;MEGxp0_000464;ACon1_001532;DTXSID401345786;NCGC00180408-01;NCGC00180408-03;BRD-K51601450-001-01-1;Catalpol 6-O-[2-O-(4-hydroxycinnamoyl)-L-rhamnopyranoside];[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;NCGC00180408-03_C30H38O16_(1aS,1bS,2S,5aR,6S,6aS)-6-({6-Deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	654.215985	-3.2857199999999938	both	nihnp	pluskal_nih_13P_E10_id
OSHZDTNWJYPSSP-WKGGGXJXSA-N	OSHZDTNWJYPSSP	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	CC1CCC2(OC1)OC1CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C	CHEBI:182616	CHEBI:182616;NCGC00347708-02;(2R,3R,4S,5R,6R)-2-[(9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol;NCGC00347708-02_C38H62O12_beta-D-Galactopyranoside, (3beta,8xi,9xi,14xi,16xi,17xi,20xi,22xi)-spirostan-3-yl 6-O-beta-D-xylopyranosyl-	710.424127	2.081300000000002	both	nihnp	pluskal_nih_13P_E10_id
ZBLWKSUMHLVXAM-UHFFFAOYSA-N	ZBLWKSUMHLVXAM	CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1	CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1	(1alpha,3beta,22R)-3-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-1,22-dihydroxyergosta-5,24-dien-26-oic acid delta-lactone	(1alpha,3beta,22R)-3-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-1,22-dihydroxyergosta-5,24-dien-26-oic acid delta-lactone;MLS000876776;MEGxp0_001447;CHEMBL1707418;CHEBI:182096;HMS2268E07;NCGC00347410-03;SMR000440588;2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one;NCGC00347410-03_C40H62O14_Ergosta-5,24-dien-26-one, 22,26-epoxy-3-[(6-O-hexopyranosylhexopyranosyl)oxy]-1-hydroxy-	766.413957	0.8335000000000026	both	nihnp	pluskal_nih_13P_E10_id
YVRYZXAHRGGELT-MZNUGIIHSA-N	YVRYZXAHRGGELT	C=CCC1=CC2(OC)C(C)C(c3cc4c(cc3)OCO4)OC2(OC)CC1=O	C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3cc4c(cc3)OCO4)O[C@]2(OC)CC1=O	Kadsurin A	Kadsurin A;99340-07-5;CHEMBL37432;CHEBI:6098;C10640;(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one;AC1L9DKW;DTXSID50331992;ZINC04098815;AKOS032948266;NCGC00347709-02;XK178298;NP-013719;Q27107067;(2S,3R,3aS,7aR)-5-allyl-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-3,7-dihydro-2H-benzofuran-6-one;NCGC00347709-02_C21H24O6_(2S,3R,3aS,7aR)-5-Allyl-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one	372.157288	2.3463700000000003	missing	nihnp	pluskal_nih_13P_E11_id
ODADKLYLWWCHNB-LDYBVBFYSA-N	ODADKLYLWWCHNB	CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2c(O1)c(C)cc(O)c2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(O1)c(C)cc(O)c2	delta-Tocotrienol	delta-Tocotrienol;25612-59-3;Tocotrienol, delta;8-Methyltocotrienol;.delta.-Tocotrienol;(R)-delta-Tocotrienol;1SRB74OWSI;(R)-.delta.-Tocotrienol;D-DELTA-TOCOTRIENOL;(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol;CHEBI:33276;(R)-2,8-Dimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol;2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (R-(E,E))-;2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-;2H-1-benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)-;2R,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol;UNII-1SRB74OWSI;Delta-tocotrienols;delta -Tocotrienol;2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,8-DIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIEN-1-YL)-, (2R)-;2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,8-DIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIENYL)-, (2R)-;2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-;R-delta-tocotrienol;BIDD:PXR0041;CHEMBL121305;SCHEMBL8408117;SCHEMBL16430161;DTXSID30180288;HMS3650C18;DELTA TOCOTRIENOL [WHO-DD];LMPR02020056;delta-Tocotrienol, analytical standard;NCGC00253541-03;AS-82630;J17.358D;HY-122778;CS-0089253;SR-01000946270;SR-01000946270-1;Q27104272;2,8-Dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-6-chromanol;6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-;6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)- (7CI,8CI);(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol;(R-(E,E))-3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol;2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)- (9CI);3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol, 9CI;NCGC00253541-03_C27H40O2_(2R)-2,8-Dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-6-chromanol	396.302831	6.949480000000008	positive	nihnp	pluskal_nih_13P_E11_id
VGSYCWGXBYZLLE-QEEQPWONSA-N	VGSYCWGXBYZLLE	OCC1OC(Oc2cc3c(cc2)C2Oc4cc5c(cc4C2CO3)OCO5)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O	Trifolirhizin	Trifolirhizin;6807-83-6;(-)-maackiain-3-O-glucoside;CHEBI:9714;trifolrhizin;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol;(-)-Maackiain 3-O-glucoside;Sophojaponicin B2;CHEMBL454878;MFCD00238700;ACon1_002295;DTXSID70987516;HY-N0616;s9425;AKOS030632879;CCG-269193;NCGC00169980-01;NCGC00169980-03;Trifolirhizin, >=95% (LC/MS-ELSD);beta-D-Glucopyranoside, 6a,12a-dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-yl, (6aR-cis)-;CS-0009612;Q-100766;BRD-K43094903-001-01-3;Q27108480;(2S,3R,4S,5S,6R)-2-(((6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;NCGC00169980-03_C22H22O10_beta-D-Glucopyranoside, (6aR,12aR)-6a,12a-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl	446.121297	-2.2177699999999967	negative	nihnp	pluskal_nih_13P_E11_id
DBRXOUCRJQVYJQ-CKNDUULBSA-N	DBRXOUCRJQVYJQ	CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1	CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	Withaferin A	Withaferin A;5119-48-2;Withaferine A;NSC 273757;WITHAFERIN DERIV JPR, IOWA U. COMPOUND;NSC-101088;NSC101088;L6DO3QW4K5;Ashwagandha;CHEBI:69120;NSC-273757;4beta,27-dihydroxy-1-oxo-5beta,6beta-epoxywitha-2,24-dienolide;(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one;(6S,7R,9R)-6-Hydroxy-15-[(2R,3R)-3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one;(4beta,5beta,6beta,22R)-4,27-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione;UNII-L6DO3QW4K5;BRN 1335150;5.beta.-Ergosta-2, 5,6.beta.-epoxy-4.beta.,22,27-trihydroxy-1-oxo-, .delta.-lactone, (20S,22R)-;Ergosta-2, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, .delta.-lactone, (4.beta.,5.beta.,6.beta.,22R)-;NSC 101088;WITHAFERIN A [MI];5-19-06-00604 (Beilstein Handbook Reference);MLS006010687;SCHEMBL157208;CHEMBL517080;Withaferin A, analytical standard;Withaferin A, >=95% (HPLC);HY-N2065;MFCD10687098;NSC273757;s8587;NCGC00180796-02;(4beta,5beta,6beta,22R)-5,6-Epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone;5-beta-Ergosta-2,24-dien-26-oic acid, 5,6-beta-epoxy-4-beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)-;5beta-Ergosta-2,24-dien-26-oic acid, 5,6beta-epoxy-4beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)-;AS-77575;Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, gamma-lactone, (4bta,5beta,6beta,22R)-;NCI60_000031;SMR004701668;CS-0018562;Withaferin A 100 microg/mL in Acetonitrile;C08841;A871350;A1-06845;Q6606395;BRD-K88378636-001-01-0;WLN: T3 F5 E666 1A R AXO OV PU CH&TTTTJ J1 N1 RQ IY1&- FT6OV CUTJ C1Q D1;(4.BETA.,5.BETA.,6.BETA.,22R)-4,27-DIHYDROXY-5,6:22,26-DIEPOXYERGOSTA-2,24-DIENE-1,26-DIONE;(4S,4aR,5aR,6aS,6bS,9R,9aS,11aS,11bR)-4-hydroxy-9-((S)-1-((R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one;Ergosta-2,24-dien-26-oicacid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, d-lactone, (4b,5b,6b,22R)-;NCGC00180796-02_C28H38O6_(4beta,5beta,6beta,22R)-4,27-Dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione	470.266839	3.3529000000000018	positive	nihnp	pluskal_nih_13P_E11_id
FIADIPXEFYWJQV-POYRUVRTSA-N	FIADIPXEFYWJQV	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C(O)C[C@]43C)C12	MEGxp0_002019	MEGxp0_002019;ACon1_002227;NCGC00179701-01;NCGC00179701-03;BRD-A67060396-001-01-1;NCGC00179701-03_C30H46O4_Lup-20(29)-en-28-oic acid, 6-hydroxy-3-oxo-, (5xi,9xi,18xi)-	470.33961	6.268500000000008	negative	nihnp	pluskal_nih_13P_E11_id
GOWXUGYRPHOTEQ-QYNXQQORSA-N	GOWXUGYRPHOTEQ	CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C	CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	arvenin III	arvenin III;65597-45-7;19-Norlanosta-5,23-diene-3,11,22-trione, 2-(beta-D-glucopyranosyloxy)-16,20,25-trihydroxy-9-methyl-, (2beta,9beta,10alpha,16alpha,23E)-;CHEMBL538201;MEGxp0_000823;DTXSID201107003;NCGC00385061-01;(2beta,9beta,10alpha,16alpha,23E)-2-(beta-D-Glucopyranosyloxy)-16,20,25-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione;NCGC00385061-01_C36H54O12_Estr-5-ene-3,11-dione, 17-[(1R,3E)-1,5-dihydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2-(beta-D-glucopyranosyloxy)-16-hydroxy-4,4,9,14-tetramethyl-, (2beta,9beta,10alpha,16alpha,17beta)-	678.361527	0.7526999999999999	both	nihnp	pluskal_nih_13P_E11_id
PQOVWWZVVIGRPP-DPXQNDTBSA-N	PQOVWWZVVIGRPP	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C	CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	Cucurbitacin B 2-O-beta-D-glucoside	Cucurbitacin B 2-O-beta-D-glucoside;65247-27-0;NCGC00385062-01;NCGC00385062-01_C38H56O13_(2S,4R,9beta,16alpha,17xi,23E)-2-(beta-D-Glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate	720.372092	1.3235	both	nihnp	pluskal_nih_13P_E11_id
MGHQQSZBGVERQF-KNTRCKAVSA-N	MGHQQSZBGVERQF	COC1CC(OC2CCC3(C)C(=CCC4C3C(OC(C)=O)C(OC(=O)C=Cc3ccccc3)C3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1	COC1CC(OC2CCC3(C)C(=CCC4C3C(OC(C)=O)C(OC(=O)/C=C/c3ccccc3)C3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1	NCGC00385063-01	NCGC00385063-01;NCGC00385063-01_C59H88O22_2-Propenoic acid, 3-phenyl-, 11-(acetyloxy)-3-[[O-hexopyranosyl-(1->4)-O--6-deoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-14,20-dihydroxypregn-5-en-12-yl ester, (2E)-	1148.576724	2.544290000000008	both	nihnp	pluskal_nih_13P_E11_id
XJNQXTISSHEQKD-UNXUOHHUSA-N	XJNQXTISSHEQKD	CC(=CC1CCC(C)C2C1=C(C)CC2O)C(=O)O	CC1=C2[C@@H]([C@H](C)CC[C@H]2/C=C(\C)C(=O)O)[C@H](O)C1	Hydroxyvalerenic Acid	Hydroxyvalerenic Acid;1619-16-5;(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;DTXSID8033564;043W90DL5F;Hydroxyvalerenic acid (constituent of valerian) [DSC];2-Propenoic acid, 3-[(1R,4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-;UNII-043W90DL5F;hydroxyvalerensaure;Hydroxyvalerens?ure;SCHEMBL4543164;CHEMBL1565922;DTXCID6013564;HY-N7262;Tox21_200020;MFCD00189426;NCGC00091907-01;NCGC00091907-02;NCGC00091907-03;NCGC00257574-01;(2E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid;CAS-1619-16-5;CS-0110986;NCGC00091907-03_C15H22O3_(2E)-3-[(1R,4S,7R,7aR)-1-Hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid	250.156895	2.760700000000001	negative	nihnp	pluskal_nih_13P_E12_id
RNZIQNGNLJSLHV-UHFFFAOYSA-N	RNZIQNGNLJSLHV	COc1c2ccoc2nc2c1CCC(O)C2(CC=C(C)C)OC	COc1c2ccoc2nc2c1CCC(O)C2(CC=C(C)C)OC	MLS000120843	MLS000120843;312608-32-5;SMR000118238;4,8-Dimethoxy-8-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-furo[2,3-b]quinolin-7-ol;4,8-dimethoxy-8-(3-methylbut-2-en-1-yl)-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-ol;4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol;Opera_ID_1315;Oprea1_191262;Oprea1_468330;CBDivE_012923;MLS002539658;CHEMBL1864455;HMS1648K08;HMS2331I18;BBL028783;STL372643;AKOS001581538;CCG-202817;NCGC00385071-01;VS-08969;4,8-dimethoxy-8-(3-methylbut-2-en-1-yl)-5H,6H,7H,8H-furo[2,3-b]quinolin-7-ol;NCGC00385071-01_C18H23NO4_Furo[2,3-b]quinolin-7-ol, 5,6,7,8-tetrahydro-4,8-dimethoxy-8-(3-methyl-2-buten-1-yl)-	317.162708	2.3412500000000005	positive	nihnp	pluskal_nih_13P_E12_id
NSRKLZRKJJQJLD-KXBJDGJWSA-N	NSRKLZRKJJQJLD	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CCO	C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO	(1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid	(1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;MEGxp0_001861;ACon1_000675;CHEBI:182071;NCGC00169469-01;NCGC00169469-03;BRD-A12426112-001-01-3;NCGC00169469-03_C20H34O3_1-Naphthalenecarboxylic acid, decahydro-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylene-, (1R,4aS,5R,8aS)-	322.250795	4.6486000000000045	missing	nihnp	pluskal_nih_13P_E12_id
HTBWBWWADZJXID-UHFFFAOYSA-N	HTBWBWWADZJXID	COc1c2c(cc3c1OCO3)CC(C)C(C)Cc1cc3c(OCO3)c(OC)c1-2	COc1c2c(cc3c1OCO3)CC(C)C(C)Cc1cc3c(OCO3)c(OC)c1-2	schisandrin C	"schisandrin C;61301-33-5;Wuweizisu C;""Schizandrin-C;Wuweizisu-C"";NSC609258;schisandrinC;66138-32-7;Schisandrin dervative;Schisandrin derivative;R-(+)-Wuweizisu C;SCHEMBL12280310;DTXSID101317497;Schisandrin C, >=98% (HPLC);MFCD00272170;CCG-268455;NSC-609258;NCGC00385072-01;AC-34835;LS-14945;[1,3]Dioxolo[4'',5'']benzo[1'',2'':3',4']cycloocta[1',2':4,5]benzo[1,2-d]-1,3-dioxole, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-;[1,3]Dioxolo[4'',5'']benzo[1'',2'':3',4']cycloocta[1',2':4,5]benzo[1,2-d]-1,3-dioxole,5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-;3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene;5,6,7,8-Tetrahydro-1,13-dimethoxy-2,3-methylenedioxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole;95152-94-6;NCGC00385072-01_C22H24O6_13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxole"	384.157288	0.9350999999999998	missing	nihnp	pluskal_nih_13P_E12_id
FPUXKXIZEIDQKW-GLTSJNIUSA-N	FPUXKXIZEIDQKW	CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O	C[C@@H]1C(=O)O[C@H]2C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@H]6O)O[C@]4(C(=O)O5)[C@]21O	NCGC00385074-01	NCGC00385074-01;NCGC00385074-01_C20H24O9_(1R,3R,7S,8S,10R,11S,13S,16S,17R)-6,17-Dihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,18-trione	408.142032	-0.3402999999999995	both	nihnp	pluskal_nih_13P_E12_id
FPUXKXIZEIDQKW-TVPHMGRTSA-N	FPUXKXIZEIDQKW	CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O	C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O	Ginkgolide A	Ginkgolide A;Ginkgolid A;BN52020;15291-75-5;CHEBI:5355;MLS006011131;CHEMBL2112174;SCHEMBL24818724;HMS3884K20;s2026;AKOS024464749;CCG-268742;NCGC00346666-03;SMR002520153;AB01559182_03;NCGC00346666-03_C20H24O9_(1R,3R,8S,10R,13S,16S,17R)-6,17-Dihydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,18-trione	408.142032	-0.3402999999999995	both	nihnp	pluskal_nih_13P_E12_id
UCUWZJWAQQRCOR-VMURGOPTSA-N	UCUWZJWAQQRCOR	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(=O)C(O)C5(C)C23)OC(=O)C(O)C14O	C=C1[C@@H](O)[C@]2(O)OC[C@]34C2[C@]2(C)C(C[C@H]3OC(=O)[C@H](O)[C@@]14O)C(C)=CC(=O)[C@H]2O	NCGC00347491-02	NCGC00347491-02;NCGC00347491-02_C20H24O9_(1beta,5xi,9xi,12alpha,15beta)-1,11,12,14,15-Pentahydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione	408.142032	-1.827999999999998	both	nihnp	pluskal_nih_13P_E12_id
CBJNLOVRAFQEQH-VUIINJGZSA-N	CBJNLOVRAFQEQH	CC1=C(C(=O)O)C(=CCOC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=Cc2ccc(O)cc2)C1	CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C/c2ccc(O)cc2)C1	Pagoside	Pagoside;(5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid;668420-44-8;CHEBI:182054;NCGC00385076-01;NCGC00385076-01_C24H28O11_(5E)-5-[2-(beta-D-Glucopyranosyloxy)ethylidene]-4-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-2-methyl-1-cyclopentene-1-carboxylic acid	492.163162	-0.6522199999999994	both	nihnp	pluskal_nih_13P_E12_id
DBKIEMOKQWYZOA-UHFFFAOYSA-N	DBKIEMOKQWYZOA	CC1(CO)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3	CC1(CO)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3	Lactarorufin B	Lactarorufin B;52483-05-3;5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one;(+)-Lactarorufin B;NCGC00384816-01;NCGC00384816-01_C15H22O5_Azuleno[5,6-c]furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-4,8-dihydroxy-6-(hydroxymethyl)-6,8-dimethyl-	282.146724	0.3801999999999999	negative	nihnp	pluskal_nih_13P_G2_id
BMRSEYFENKXDIS-QHAYPTCMSA-N	BMRSEYFENKXDIS	O=C(C=Cc1ccc(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O	O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	3-p-coumaroylquinic acid	3-p-coumaroylquinic acid;3-p-Coqa;87099-71-6;3-O-Coumaroylquinic acid;3-O-p-Coumaroylquinic acid;1AF7V9VW0S;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;o-Coumaroylquinic acid;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-;32451-86-8;5-Coumaroyl quinic acid;p-Coumaroyl 5-O-quinate;UNII-1AF7V9VW0S;5-O-p-Coumaroylquinic acid;SCHEMBL21240786;CHEBI:75499;CHEBI:167530;DTXSID301344004;NCGC00384821-01;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid;1,4,5-Trihydroxy-3-[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]cyclohexanecarboxylic acid, 9CI;NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)-	338.100168	-0.8686200000000006	negative	nihnp	pluskal_nih_13P_G2_id
WGMNBGJQXOIVGA-HJVQXQJGSA-N	WGMNBGJQXOIVGA	CC(O)(CC(=O)O)CC(=O)OC1C(O)C(CO)OC(OCCc2ccccc2)C1O	CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O	CHEBI:167770	CHEBI:167770;NCGC00384817-01;2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside;5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid;NCGC00384817-01_C20H28O10_2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside	428.168247	-0.8424099999999988	both	nihnp	pluskal_nih_13P_G2_id
MJPYNCPSXRTGEE-QPJJXVBHSA-N	MJPYNCPSXRTGEE	CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)C=Cc3ccc(O)cc3)C12	CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)/C=C/c3ccc(O)cc3)C12	NCGC00384823-01	NCGC00384823-01;NCGC00384823-01_C25H32O11_	508.194462	-0.8787199999999991	both	nihnp	pluskal_nih_13P_G2_id
NNCVVPLZMBGDIK-FQABINTDSA-N	NNCVVPLZMBGDIK	O=C(OCC1OC(Oc2ccccc2COC(=O)C2(O)C=CCCC2O)C(O)C(O)C1O)c1ccccc1	O=C(OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	NCGC00384818-01	NCGC00384818-01;NCGC00384818-01_C27H30O11_	530.178812	-0.3566299999999993	both	nihnp	pluskal_nih_13P_G2_id
XWOZTQQJYJMHSX-DHZHZOJOSA-N	XWOZTQQJYJMHSX	COC(=O)C=CC12COC(C)(C)C1C(O)C(OC(C)=O)C1(C)C2CCC2(C)C(c3cocc3)OC(=O)C3OC321	COC(=O)/C=C/C12COC(C)(C)C1C(O)C(OC(C)=O)C1(C)C2CCC2(C)C(c3cocc3)OC(=O)C3OC321	CHEBI:182698	CHEBI:182698;NCGC00384820-01;methyl (E)-3-[18-acetyloxy-7-(furan-3-yl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate;methyl (E)-3-[18-acetyloxy-7-(uran-3-yl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate;NCGC00384820-01_C29H36O10_2-Propenoic acid, 3-[5-(acetyloxy)-9-(3-furanyl)dodecahydro-4-hydroxy-3,3,5a,9a-tetramethyl-7-oxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-11b(1H)-yl]-, methyl ester, (2E)-	544.230847	2.82979	positive	nihnp	pluskal_nih_13P_G2_id
HOBUOCPDAWXJKO-NSMGHZEOSA-N	HOBUOCPDAWXJKO	COc1c(O)ccc(C2Oc3c(cc(C=CC(=O)OCC4OC(OC(C)(C)C(=O)O)C(O)C(O)C4O)cc3OC)C2CO)c1	COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)OC[C@H]4O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)C2CO)c1	NCGC00384819-01	NCGC00384819-01;NCGC00384819-01_C30H36O14_	620.210506	-1.150969999999997	both	nihnp	pluskal_nih_13P_G2_id
QQRZPCAYYGRGJD-WITGCONHSA-N	QQRZPCAYYGRGJD	COc1cc(OC2OC(CO)C(O)C(O)C2O)c(C2C(C(=O)O)C(C(=O)O)C2c2c(OC3OC(CO)C(O)C(O)C3O)cc(OC)cc2)cc1	COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C2C(C(=O)O)C(C(=O)O)C2c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc2)cc1	NCGC00384815-01	NCGC00384815-01;NCGC00384815-01_C32H40O18_	712.221464	-4.615259999999988	both	nihnp	pluskal_nih_13P_G2_id
YFNRNQBGKNOAPT-UHFFFAOYSA-N	YFNRNQBGKNOAPT	O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12	O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12	Glyantrypine	Glyantrypine;142382-42-1;4-(1H-indol-3-ylmethyl)-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione;DTXSID40931420;CHEBI:181039;NCGC00384831-01;2H-Pyrazino(2,1-b)quinazoline-3,6(1H,4H)-dione, 4-(1H-indol-3-ylmethyl)-;3-Hydroxy-4-[(1H-indol-3-yl)methyl]-1,4-dihydro-6H-pyrazino[2,1-b]quinazolin-6-one;NCGC00384831-01_C20H16N4O2_4-(1H-Indol-3-ylmethyl)-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione	344.127326	2.2250299999999994	both	nihnp	pluskal_nih_13P_G3_id
UHBMKIHOBUKYRH-UHFFFAOYSA-N	UHBMKIHOBUKYRH	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(CC(O)C13C)OC4(C)C)O2	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(CC(O)C13C)OC4(C)C)O2	CHEBI:182232	CHEBI:182232;NCGC00384843-01;NCGC00384843-01_C26H34O9_;2,18-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one	490.220283	1.24006	positive	nihnp	pluskal_nih_13P_G3_id
RTGDGVVYWQUBLM-NLCATNSESA-N	RTGDGVVYWQUBLM	CC1OC(=O)C(C)C1CC(=O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	C[C@@H]1C(=O)O[C@H](C)[C@H]1CC(=O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C	NCGC00384825-01	NCGC00384825-01;NCGC00384825-01_C29H42O8_Stigmast-7-ene-6,22,26-trione, 26,28-epoxy-2,3,14,20-tetrahydroxy-, (2beta,3beta,5beta,24S,25S,28R)-	518.287968	2.098799999999999	negative	nihnp	pluskal_nih_13P_G3_id
XRUAMQHLDNCEHM-IEMCRNCHSA-N	XRUAMQHLDNCEHM	OCC1OC(OC2C(O)C(CO)OC(OCc3ccccc3)C2OC2OCC(O)(CO)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NCGC00384834-01	NCGC00384834-01;Benzyl 2-O-(D-apio-beta-D-furanosyl)-3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside;NCGC00384834-01_C24H36O15_Benzyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-3-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	564.20542	-4.762509999999988	both	nihnp	pluskal_nih_13P_G3_id
OYFVPOABQXXDNO-UHFFFAOYSA-N	OYFVPOABQXXDNO	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCCCCN1	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCCCCN1	Desferrioxamine Et1	Desferrioxamine Et1;NCGC00384844-01;4,15,26-trihydroxy-1-oxa-4,9,15,20,26,31-hexazacyclotritriacontane-5,8,16,19,27,30-hexone;NCGC00384844-01_C26H46N6O10_1-Oxa-4,9,15,20,26,31-hexaazacyclotritriacontane-5,8,16,19,27,30-hexone, 4,15,26-trihydroxy-	602.327542	-0.3001999999999928	missing	nihnp	pluskal_nih_13P_G3_id
NTAHMPNXQOYXSX-KACLEDLJSA-N	NTAHMPNXQOYXSX	CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C2OC(C=CC=CC=C(C)C(=O)c3c(O)ccn(C)c3=O)C(O)C2O)C(O)C(O)C1(C)C	C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C	NCGC00384845-01	NCGC00384845-01;NCGC00384845-01_C44H62N2O12_(2S)-N-[(2E,4E,6S,7R)-7-{(2S,3S,4R,5R)-3,4-Dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2,4-octadien-1-yl]-2-{(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3E)-1,3-pentadien-1-yl]tetrahydro-2H-pyran-2-yl}butanamide	810.430275	3.467970000000002	positive	nihnp	pluskal_nih_13P_G3_id
UYXWCWJRGWWTGU-UHFFFAOYSA-N	UYXWCWJRGWWTGU	COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4c(OC5OC(CO)C(O)C(O)C5O)ccc(c4)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1	COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4c(OC5OC(CO)C(O)C(O)C5O)ccc(c4)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1	RA-XII	RA-XII;NCGC00384826-01_C46H58N6O14_(1S,4R,7S,10S,13S,16S)-10-(4-Methoxybenzyl)-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2~18,21~.1~23,27~]tritriaconta-18,20,23(31),24,26,32-hexaen-24-yl beta-D-glucopyranoside;143343-98-0;NCGC00384826-01;10-[(4-Methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone	918.401101	-2.997569999999988	both	nihnp	pluskal_nih_13P_G3_id
WWXTUQDTGKVRDN-WJLLNSDSSA-N	WWXTUQDTGKVRDN	CC(=O)OC1C(CO)OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC3OC(C)C(OC4OCC(O)C(O)C4O)C(O)C3O)C2O)C(O)C1O	CC(=O)OC1C(CO)OC(O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@H](OC3OC(C)C(OC4OCC(O)C(O)C4O)C(O)C3O)[C@@H]2O)C(O)C1O	MEGxp0_001227	MEGxp0_001227;NCGC00384829-01;NCGC00384829-01_C72H112O38_4-O-Acetylhexopyranosyl-(1->2)-[pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]-6-deoxy-1-O-[(3beta,5xi,9xi,16alpha)-3-{[beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose	1584.683159	-6.416400000000029	missing	nihnp	pluskal_nih_13P_G3_id
ZWIVVTOKXTZAOT-UHFFFAOYSA-N	ZWIVVTOKXTZAOT	C=C1C(OC(C)=O)CCC2(C)CCC(C(C)(C)O)CC12	C=C1C(OC(C)=O)CCC2(C)CCC(C(C)(C)O)CC12	CHEBI:181588	CHEBI:181588;NCGC00384851-01;[7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate;NCGC00384851-01_C17H28O3_2-Naphthalenemethanol, 7-(acetyloxy)decahydro-alpha,alpha,4a-trimethyl-8-methylene-	280.203845	3.4616000000000025	missing	nihnp	pluskal_nih_13P_G4_id
LVPZJIGICMPWFH-NHYWBVRUSA-N	LVPZJIGICMPWFH	C=CC(C)(C)c1c(CC2NC(=O)C(C)NC2=O)c2ccccc2[nH]1	C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](C)NC2=O)c2ccccc2[nH]1	preechinulin	preechinulin;NFA24NXF2J;UNII-NFA24NXF2J;21008-43-5;2,5-Piperazinedione, 3-((2-(1,1-dimethyl-2-propen-1-yl)-1H-indol-3-yl)methyl)-6-methyl-, (3S,6S)-;2,5-Piperazinedione, 3-((2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl)methyl)-6-methyl-, (3S-cis)-;CHEMBL249258;cyclo-L-2-tert-DMA-Trp-L-Ala;CHEBI:193003;NCGC00386110-01;Q27284843;NCGC00386110-01_C19H23N3O2_(3S,6S)-3-Methyl-6-{[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]methyl}-2,5-piperazinedione	325.179027	1.6392599999999995	positive	nihnp	pluskal_nih_13P_G4_id
HIJTUHQXWSDVSN-IBYSJJMLSA-N	HIJTUHQXWSDVSN	CC(=O)C1CC(C(C)(C)OC2OC(CO)C(O)C(O)C2O)CCC2(CO)OC(=O)CC12	CC(=O)[C@@H]1C[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(CO)OC(=O)C[C@@H]12	NCGC00384849-01	NCGC00384849-01;(3aalpha,4R)-4alpha-Acetyl-6alpha-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]-8aalpha-(hydroxymethyl)octahydro-2H-cyclohepta[b]furan-2-one;NCGC00384849-01_C21H34O10_2H-Cyclohepta[b]furan-2-one, 4-acetyl-6-[1-(beta-D-glucopyranosyloxy)-1-methylethyl]octahydro-8a-(hydroxymethyl)-, (3aS,4R,6R,8aR)-	446.215197	-1.118999999999999	negative	nihnp	pluskal_nih_13P_G4_id
QNBLVYVBWDIWDM-UHFFFAOYSA-N	QNBLVYVBWDIWDM	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(=O)C(C)(O)C2C1	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(=O)C(C)(O)C2C1	NCGC00384848-01	NCGC00384848-01;NCGC00384848-01_C21H36O10_2-[3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl hexopyranoside	448.230847	-1.9387999999999967	positive	nihnp	pluskal_nih_13P_G4_id
MSWRFBPAGLGJCX-UHFFFAOYSA-N	MSWRFBPAGLGJCX	CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O	CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O	Asterinin D	Asterinin D;163136-31-0;2,3,4,5-Tetradehydroprolyl-2-aminobutanoyl-seryl-3-phenyl-beta-alanyl-2-aminobutanoic acid;delta(2,4)-Pro-abu-ser-betaphe-abu;delta(2,4)-Pro-L-abu-L-ser-L-betaphe-L-abu;2-[[3-[[3-hydroxy-2-[2-(1H-pyrrole-2-carbonylamino)butanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid;DTXSID80936792;NCGC00384850-01;3,13-Diethyl-4,7,11-trihydroxy-6-(hydroxymethyl)-1-oxo-9-phenyl-1-(1H-pyrrol-2-yl)-2,5,8,12-tetraazatetradeca-4,7,11-trien-14-oic acid;Butanoic acid, 2,3,4,5-tetradehydroprolyl-L-2-aminobutanoyl-L-seryl-(R)-3-phenyl-beta-alanyl-L-2-amino-;NCGC00384850-01_C25H33N5O7_2-({3-Phenyl-3-[(N-{2-[(1H-pyrrol-2-ylcarbonyl)amino]butanoyl}seryl)amino]propanoyl}amino)butanoic acid	515.237998	0.1177800000000032	both	nihnp	pluskal_nih_13P_G4_id
AWTYKUNFPBFFHC-UHFFFAOYSA-N	AWTYKUNFPBFFHC	COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1	COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1	NCGC00384847-01	NCGC00384847-01;NCGC00384847-01_C26H34O12_	538.205027	-2.3413599999999963	both	nihnp	pluskal_nih_13P_G4_id
BMYRBNMVIYYGDC-UDTVTKPGSA-N	BMYRBNMVIYYGDC	CC(=O)C1=CCC2C3CCC4CC(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C	CC(=O)C1=CCC2C3CCC4CC(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CCC12C	NCGC00384853-01	NCGC00384853-01;NCGC00384853-01_C39H62O16_20-Oxopregn-16-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranoside	786.403786	-0.9844999999999936	both	nihnp	pluskal_nih_13P_G4_id
KQRYTIJIWAGUQB-MZJWZYIUSA-N	KQRYTIJIWAGUQB	CC=C(C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	CHEBI:182584	CHEBI:182584;NCGC00384852-02;[17-acetyl-14-hydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate;NCGC00384852-02_C54H86O17_2-Butenoic acid, 2-methyl-, 3-[[O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-14-hydroxy-20-oxopregn-5-en-12-yl ester, (2E)-	1006.586501	6.2585000000000095	positive	nihnp	pluskal_nih_13P_G4_id
QDFJNOVWEADTGJ-NHYWBVRUSA-N	QDFJNOVWEADTGJ	COc1c(O)c2c(cc1)C1Oc3c(ccc(O)c3)C1CO2	COc1c(O)c2c(cc1)[C@@H]1Oc3c(ccc(O)c3)[C@@H]1CO2	Melilitocarpan B	Melilitocarpan B;Melilotocarpane B;SCHEMBL20138510;DTXSID00904190;NCGC00384860-01;83013-83-6;NCGC00384860-01_C16H14O5_6H-Benzofuro[3,2-c][1]benzopyran-4,9-diol, 6a,11a-dihydro-3-methoxy-, (6aR,11aR)-	286.084124	0.29463	missing	nihnp	pluskal_nih_13P_G5_id
DNTCXDVSHGJREC-BEUGDGFMSA-N	DNTCXDVSHGJREC	COC(=O)c1cc(OC)c(OC2OC(C)C(O)C(O)C2O)c(OC)c1	COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1	3,5-Dimethoxy-4-[(alpha-L-rhamnopyranosyl)oxy]benzoic acid methyl ester	3,5-Dimethoxy-4-[(alpha-L-rhamnopyranosyl)oxy]benzoic acid methyl ester;CHEBI:181538;NCGC00384861-01;methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate;NCGC00384861-01_C16H22O9_Methyl 4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3,5-dimethoxybenzoate	358.126382	-1.745239999999998	negative	nihnp	pluskal_nih_13P_G5_id
ZICGJBPBLVXOBM-XDZGWQDMSA-N	ZICGJBPBLVXOBM	CC12CCC(O)CC1=CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O	C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	CHEBI:183342	CHEBI:183342;NCGC00347770-02;(3beta,9xi)-3,14-Dihydroxycarda-5,20(22)-dienolide;NCGC00347770-02_C23H32O4_Carda-5,20(22)-dienolide, 3,14-dihydroxy-, (3beta,9xi)-;3-[(3S,8R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one	372.23006	3.524400000000002	both	nihnp	pluskal_nih_13P_G5_id
XZTUSOXSLKTKJQ-CIXPXFMPSA-N	XZTUSOXSLKTKJQ	CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	Uzarigenin	"Uzarigenin;466-09-1;Urarigenin;Odorigeni;K9ZR7LI283;(3.beta.,5.alpha.)-3,14-Dihydroxycard-20(22)-enolide;Card-20(22)-enolide, 3,14-dihydroxy-, (3.beta.,5.alpha.)-;4-18-00-01470 (Beilstein Handbook Reference);EINECS 207-373-0;NSC 119993;BRN 0095446;UNII-K9ZR7LI283;3-beta-14-beta-5-Allo-cardenolid [German];NSC-119993;NSC-277290;3beta,14-Dihydroxy-5alpha-card-20(22)-enolide;3-beta-14-beta-5-Allo-cardenolid;3-beta,14-Dihydroxy-5-alpha-card-20(22)-enolide;ODORIGENIN;Uzarigenin (Odorigenin);UZARIGENIN [MI];""NSC 119993; NSC 277290; Odorigeni; Urarigenin"";5alpha-Card-20(22)-enolide, 3beta,14-dihydroxy-;5-alpha-Card-20(22)-enolide, 3-beta,14-dihydroxy-;CHEMBL109863;SCHEMBL1152953;Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5alpha)-;DTXSID901017013;NCGC00384854-01;3,14-Dihydroxycard-20(22)-enolide #;3-.beta.-14-.beta.-5-Allo-cardenolid;Q27282143;5.alpha.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-;NCGC00384854-01_C23H34O4_Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5alpha)-"	374.24571	3.6043000000000034	positive	nihnp	pluskal_nih_13P_G5_id
RVMPLOSJMIQORE-XPDAHERZSA-N	RVMPLOSJMIQORE	CC(=O)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12	MEGxp0_001176	MEGxp0_001176;SCHEMBL13814594;ACon1_001189;NCGC00169592-01;NCGC00169592-02;NCGC00169592-02_C29H46O4_3aH-Cyclopenta[a]chrysene-3a-carboxylic acid, 1-acetyleicosahydro-9-hydroxy-5a,5b,8,8,11a-pentamethyl-, (1R,3aS,5aR,5bR,9S,11aR)-	458.33961	6.102400000000008	negative	nihnp	pluskal_nih_13P_G5_id
YWGAKIGNXGAAQR-UHFFFAOYSA-N	YWGAKIGNXGAAQR	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CC)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CC)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O	148057-23-2	148057-23-2;17,18-Dichloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone;Astin C;Cyclo[(R)-3-phenyl-b-alanyl-L-2-aminobutanoyl-(2a,3a,4a)-3,4-dichloro-L-prolyl-L-2-aminobutanoyl-L-seryl];NCGC00384857-01;Cyclo[(3R)-3-phenyl-|A-alanyl-(2S)-2-aminobutanoyl-(3S,4R)-3,4-dichloro-L-prolyl-(2S)-2-aminobutanoyl-L-seryl];NCGC00384857-01_C25H33Cl2N5O6_17,18-Dichloro-3,13-diethyl-6-(hydroxymethyl)-9-phenyldodecahydropyrrolo[1,2-d][1,4,7,10,13]pentaazacyclohexadecine-1,4,7,11,14(8H)-pentone	569.180789	-0.1148099999999972	both	nihnp	pluskal_nih_13P_G5_id
VIOIVRWPFHCJTK-DZBAVXKRSA-N	VIOIVRWPFHCJTK	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	NCGC00384864-01	NCGC00384864-01;128553-99-1;NCGC00384864-01_C62H100O29_beta-D-Xylopyranose, O-beta-D-xylopyranosyl-(1->3)-O-alpha-L-arabinopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi,16alpha)-3-[(6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-28-yl]-	1308.635027	-3.832099999999997	both	nihnp	pluskal_nih_13P_G5_id
RGDUFCPDEMATCA-SKUPYFLNSA-N	RGDUFCPDEMATCA	CC(=O)OC1C(C)OC(OC(=O)C23CCC4(C)C(=CCC5C6(C)CC(O)C(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC54C)C2CC(C)(C)CC3O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OC(CO)C(O)C(O)C1O	CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)C23CCC4(C)C(=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC54C)C2CC(C)(C)CC3O)O[C@@H]1C	NCGC00384859-01	NCGC00384859-01;NCGC00384859-01_C62H96O32_beta-D-Galactopyranose, O-beta-D-glucopyranosyl-(1->3)-O-[O-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-1-O-[3-(beta-D-glucopyranuronosyloxy)-2,22,23-trihydroxy-23,28-dioxoolean-12-en-28-yl]-, 4-acetate	1352.588471	-4.486500000000015	both	nihnp	pluskal_nih_13P_G5_id
VSJGJMKGNMDJCI-ZASXJUAOSA-N	VSJGJMKGNMDJCI	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCC21	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21	Sweroside	Sweroside;14215-86-2;(-)-Sweroside;CHEBI:80907;I3YG76417O;(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one;UNII-I3YG76417O;MFCD09954487;SCHEMBL307117;CHEMBL456137;MEGxp0_000813;ACon0_001457;ACon1_000233;DTXSID70161955;1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-, (4AS-(4A.ALPHA.,5.BETA.,6.ALPHA.))-;HY-N0806;BDBM50279544;s9072;AKOS015960475;Sweroside, >=95% (LC/MS-ELSD);CCG-268134;NCGC00180755-01;NCGC00180755-03;AC-11215;AC-35080;AS-56077;CS-0009811;W0022;C17071;Q-100156;BRD-K31299876-001-01-5;Q27151406;1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-, (4AS,5R,6S)-;1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-;NCGC00180755-03_C16H22O9_(4aS,5R,6S)-1-Oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl beta-D-glucopyranoside	358.126382	-1.5915999999999988	both	nihnp	pluskal_nih_13P_G6_id
GHRNLKSWTKHISE-NRZPKYKESA-N	GHRNLKSWTKHISE	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CCO	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCO	Secologanol	Secologanol;NCGC00384878-01;72463-81-1;NCGC00384878-01_C17H26O10_2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-hydroxyethyl)-, methyl ester, (2S,3R,4S)-	390.152597	-1.9830999999999976	both	nihnp	pluskal_nih_13P_G6_id
YNKJSQIXVXWFBK-DQRXNFCCSA-N	YNKJSQIXVXWFBK	CC1CC(C(O)C(C)(C)O)OC2CC3(C)C(=C12)CC(O)C1C2(C)CCC(=O)C(C)(C)C2CCC13C	C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)C2CC[C@@]13C	NCGC00384870-01	NCGC00384870-01;NCGC00384870-01_C30H48O5_(5xi,8alpha,9beta,11beta,14beta,16beta,23S,24R)-11,24,25-Trihydroxy-16,23-epoxydammar-13(17)-en-3-one	488.350175	4.810900000000005	both	nihnp	pluskal_nih_13P_G6_id
BVEFMGIAGANFEG-UHFFFAOYSA-N	BVEFMGIAGANFEG	COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1O	COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1O	Pauliosid [German]	Pauliosid [German];Paulioside;510-61-2;Pauliosid;Corotoxigenin-D-sarmentosid [German];Corotoxigenin-D-sarmentosid;SCHEMBL17305090;DTXSID00965281;NCGC00384876-01;3-[(2,6-Dideoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-19-oxocard-20(22)-enolide;NCGC00384876-01_C30H44O8_Card-20(22)-enolide, 3-[(2,6-dideoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-19-oxo-	532.303618	3.3184000000000027	missing	nihnp	pluskal_nih_13P_G6_id
KEDZPHBUEGYHGC-JQQKWWBTSA-N	KEDZPHBUEGYHGC	CC(C=CC=C(C)C(=O)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=Cc1cc(O)c(O)cc1)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1	NCGC00384868-01	NCGC00384868-01;NCGC00384868-01_C48H60O22_beta-D-Glucopyranose, 1-O-[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1R,2R,3R,5S)-5-carboxy-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxycyclohexyl]oxy]-2,6,11,15-tetramethyl-1,16-dioxo-2,4,6,8,10,12,14-hexadecaheptaen-1-yl]-6-O-beta-D-glucopyranosyl-	988.357624	-1.453429999999993	both	nihnp	pluskal_nih_13P_G6_id
OMFMRYFFZXXOPU-FTSKGRALSA-N	OMFMRYFFZXXOPU	CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(C(=O)O)C(O)C(O)C9O)C(C)(CO)C8C(O)CC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OC[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	Butyroside C	Butyroside C;159803-58-4;NCGC00384879-01;NCGC00384879-01_C58H92O28_6-Deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi)-3-(beta-D-glucopyranuronosyloxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose	1236.577512	-3.871399999999998	both	nihnp	pluskal_nih_13P_G6_id
NNHPFARSXMXBPD-WHZAEBACSA-N	NNHPFARSXMXBPD	CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(C(=O)O)C(O)C(O)C9O)C(C)(CO)C8C(O)CC7(C)C5(C)CC6O)OC(CO)C4O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@@H](CO)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	ACon1_002387	ACon1_002387;NCGC00384877-01;BRD-A72852728-001-01-3;NCGC00384877-01_C58H92O29_alpha-L-Arabinofuranose, O-6-deoxy-alpha-L-mannopyranosyl-(1->3)-O-beta-D-xylopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,16alpha)-3-(beta-D-glucopyranuronosyloxy)-2,6,16,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-	1252.572427	-4.900599999999997	both	nihnp	pluskal_nih_13P_G6_id
YFTXKZMMMCWVPM-MAOUBBJVSA-N	YFTXKZMMMCWVPM	CC1OC(OC2C(C)OC(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(O)C(OC9OC(C)C(O)C(O)C9O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00384873-01	NCGC00384873-01;NCGC00384873-01_C66H106O32_6-Deoxy-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranuronosyl]oxy}-24-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	1410.666721	-4.2394000000000025	both	nihnp	pluskal_nih_13P_G6_id
NJMFZDTYMRZXER-UHFFFAOYSA-N	NJMFZDTYMRZXER	C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O	C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O	CHEBI:181881	CHEBI:181881;NCGC00384884-01;NCGC00384884-01_C22H36O4_;5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid	364.26136	5.219400000000005	negative	nihnp	pluskal_nih_13P_G7_id
XZRJEYQBLXDNNU-AATRIKPKSA-N	XZRJEYQBLXDNNU	CC(C=CC1(O)C(C)(C)CC(O)CC1(C)O)OC1OC(CO)C(O)C(O)C1O	CC(/C=C/C1(O)C(C)(C)CC(O)CC1(C)O)OC1OC(CO)C(O)C(O)C1O	SCHEMBL24482298	SCHEMBL24482298;CHEBI:189463;NCGC00384890-01;2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol;NCGC00384890-01_C19H34O9_(2S,3E)-4-[(1R,2R,4R)-1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-yl beta-D-glucopyranoside	406.220283	-1.5893999999999988	both	nihnp	pluskal_nih_13P_G7_id
HYMAKZYMIDUXML-BTUKQMCYSA-N	HYMAKZYMIDUXML	C=C1C(=O)OC2CC(C)=C(C(C)CCCOC3OC(CO)C(O)C(O)C3O)C(O)C12	C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12	NCGC00384888-01	NCGC00384888-01;NCGC00384888-01_C21H32O9_	428.204633	-0.6018999999999997	both	nihnp	pluskal_nih_13P_G7_id
ZEMSXERQBUSFBA-KMYOWJDCSA-N	ZEMSXERQBUSFBA	CC1=C2C(=O)C=C(COC3OC(CO)C(O)C(O)C3O)C2C2OC(=O)C(C)C2C(O)C1	CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1	NCGC00384889-01_C21H28O10_	NCGC00384889-01_C21H28O10_;117037-78-2;NCGC00384889-01;(3R,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione	440.168247	-1.8129999999999984	both	nihnp	pluskal_nih_13P_G7_id
IHWHGPUDYPIVLL-BVXMNXTGSA-N	IHWHGPUDYPIVLL	O=C(O)C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1	O=C(O)C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	SCHEMBL1238535	SCHEMBL1238535;NCGC00384887-01;NCGC00384887-01_C20H28O13_{[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}(phenyl)acetic acid	476.152991	-3.601709999999996	missing	nihnp	pluskal_nih_13P_G7_id
XGWYBQCOZNQQHX-AOPWNUPJSA-N	XGWYBQCOZNQQHX	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1	NCGC00384893-01	NCGC00384893-01;NCGC00384893-01_C35H56O9_	620.392433	3.640100000000002	both	nihnp	pluskal_nih_13P_G7_id
SHDCOAGAKQAHTD-MLLGFHPISA-N	SHDCOAGAKQAHTD	CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5CC[C@]43C)[C@@H]2C1	NCGC00384885-01	NCGC00384885-01;NCGC00384885-01_C60H96O30_	1296.598642	-5.712100000000023	both	nihnp	pluskal_nih_13P_G7_id
PMJVTIFXFFXIPK-IIXMNQJESA-N	PMJVTIFXFFXIPK	CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C1OC1OC(CO)C(O)C1O	CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C	NCGC00384886-01	NCGC00384886-01;NCGC00384886-01_C66H102O32_	1406.635421	-3.2114000000000065	positive	nihnp	pluskal_nih_13P_G7_id
CBTFERBMQQAROP-BZNQNGANSA-N	CBTFERBMQQAROP	O=C(O)c1c(O)ccc(OC2OC(CO)C(O)C(O)C2O)c1	O=C(O)c1c(O)ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	gentisic acid 5-O-beta-glucoside	gentisic acid 5-O-beta-glucoside;5-(beta-D-glucopyranosyloxy)-2-hydroxybenzoic acid;2,5-dihydroxybenzoic acid 5-O-beta-D-glucoside;SCHEMBL940958;gentisic acid 5-beta-glucoside;CHEMBL3092660;gentisic acid 5-beta-D-glucoside;CHEBI:136772;DTXSID701307113;gentisic acid 5-O-beta-D-glucoside;NCGC00384900-01;2,5-dihydroxybenzoic acid 5-beta-glucoside;2,5-dihydroxybenzoic acid 5-beta-D-glucoside;2,5-dihydroxybenzoic acid 5-O-beta-glucoside;5-(beta-D-glucosyloxy)-2-hydroxybenzoic acid;2-Hydroxy-5-(beta-D-glucopyranosyloxy)benzoic acid;1820-89-9;2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid;NCGC00384900-01_C13H16O9_5-(beta-D-Glucopyranosyloxy)-2-hydroxybenzoic acid	316.079432	-2.71043	negative	nihnp	pluskal_nih_13P_G8_id
IMDVHFGRDJPERC-SDGLMRFVSA-N	IMDVHFGRDJPERC	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C=CC(=CC(=O)O)C(=O)O	C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1/C=C/C(=C\C(=O)O)C(=O)O	NCGC00384895-01	NCGC00384895-01;NCGC00384895-01_C20H28O6_(2Z)-2-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]vinyl}-2-butenedioic acid	364.188589	2.3802	negative	nihnp	pluskal_nih_13P_G8_id
DLZMKPZOEYKXHQ-MQCRQNCBSA-N	DLZMKPZOEYKXHQ	O=C(OCC(O)COC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1	O=C(OCC(O)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	NCGC00384897-01	NCGC00384897-01;NCGC00384897-01_C16H20O10_3-(Benzoyloxy)-2-hydroxypropyl beta-D-glucopyranosiduronic acid	372.105647	-1.9416099999999967	missing	nihnp	pluskal_nih_13P_G8_id
DNHODRZUCGXYKU-UHFFFAOYSA-N	DNHODRZUCGXYKU	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12	3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione	3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione;(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione;90243-53-1;Oprea1_207716;SCHEMBL14595068;SCHEMBL17867048;DTXSID40397123;CHEBI:183716;STL168686;AKOS003796163;NCGC00384902-01;J-013665;3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione;NCGC00384902-01_C22H20N4O2_3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione	372.158626	1.4513399999999994	both	nihnp	pluskal_nih_13P_G8_id
HXDZMNFJQNZXKW-QNGOZBTKSA-N	HXDZMNFJQNZXKW	CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)C1=Cc1ccccc1	CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)/C1=C/c1ccccc1	Benzomalvin B	Benzomalvin B;157047-97-7;NCGC00384901-01;HY-114673;CS-0063764;(7Z)-7-Benzylidene-6-methylquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione;NCGC00384901-01_C24H17N3O2_(7Z)-7-Benzylidene-6-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione	379.132077	4.086730000000003	positive	nihnp	pluskal_nih_13P_G8_id
WRIFWCQWEAILFB-REWPJTCUSA-N	WRIFWCQWEAILFB	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)OC2C=COC=C3C=C4C(=O)N(C)C(=S)C(=O)N4C32)cc1	COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=S)C(=O)N4[C@@H]32)cc1	Aurantioemestrin	Aurantioemestrin;105637-72-7;19666VKA0H;UNII-19666VKA0H;Benzoic acid, 3-(5-formyl-2-hydroxyphenoxy)-4-methoxy-, (5aS,6S)-1,2,3,4,5a,6-hexahydro-2-methyl-1,4-dioxo-3-thioxooxepino(3',4':4,5)pyrrolo(1,2-a)pyrazin-6-yl ester;Benzoic acid, 3-(5-formyl-2-hydroxyphenoxy)-4-methoxy-, 1,2,3,4,5a,6-hexahydro-2-methyl-1,4-dioxo-3-thioxooxepino(3',4':4,5)pyrrolo(1,2-a)pyrazin-6-yl ester, (5as-cis)-;(-)-3-(5-Formyl-2-hydroxyphenyloxy)-4-methoxybenzoic acid (5aS,6S)-1,2,3,4,5a,6-hexahydro-2-methyl-1;[(1S,14S)-5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl] 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate;NCGC00384899-01;NCGC00384899-01_C27H20N2O9S_(5aS,6S)-2-Methyl-1,4-dioxo-3-thioxo-1,2,3,4,5a,6-hexahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate	548.088951	0.8938399999999997	missing	nihnp	pluskal_nih_13P_G8_id
RXWXPKXKJZHTEJ-GLERXTOPSA-N	RXWXPKXKJZHTEJ	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5C(O)CC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1	NCGC00384894-01	NCGC00384894-01;NCGC00384894-01_C36H58O11_3-(Hexopyranosyloxy)-2,6,23-trihydroxyolean-12-en-28-oic acid	666.397913	1.9718	both	nihnp	pluskal_nih_13P_G8_id
ZGVSETXHNHBTRK-UJAAUXMUSA-N	ZGVSETXHNHBTRK	CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1	C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1	MEGxp0_001776	MEGxp0_001776;ACon0_000298;ACon1_002346;NCGC00169933-01;NCGC00169933-02;BRD-A38611092-001-01-4;NCGC00169933-02_C45H73NO15_beta-D-Mannopyranoside, solanid-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-[beta-D-glucopyranosyl-(1->3)]-	867.498021	0.1552000000000071	both	nihnp	pluskal_nih_13P_G8_id
LJFYQZQUAULRDF-FDGSXQGBSA-N	LJFYQZQUAULRDF	O=C(O)C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	O=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	4-O-beta-D-glucosyl-4-coumaric acid	4-O-beta-D-glucosyl-4-coumaric acid;14364-05-7;p-coumaric acid glucoside;7ABG62Y8UG;Coumaric acid 4-O-glucoside;3-(4-(beta-D-Glucopyranosyloxy)phenyl)-2-propenoic acid;4-O-beta-D-glucosyl-trans-4-coumaric acid;(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid;4-O-[4-(2-carboxyvinyl)phenyl]-beta-D-glucopyranose;trans-p-Coumaric acid 4-glucoside;4-O-beta-Glucopyranosyl-cis-coumaric acid;Coumaric acid O-glucoside;UNII-7ABG62Y8UG;Ferulic acid 1-O-glucoside;MEGxp0_000649;SCHEMBL8430469;CHEMBL3978496;ACon1_000738;CHEBI:17335;CHEBI:83032;GLUCOSIDO-P-COUMARIC ACID;2-Propenoic acid, 3-(4-(beta-D-glucopyranosyloxy)phenyl)-;DTXSID101030453;117405-48-8;P-(GLUCOSYLOXY)CINNAMIC ACID;NCGC00169406-01;NCGC00169406-02;P-COUMARIC ACID .BETA.-GLUCOSIDE;4-O-beta-D-glucosyl-4-hydroxycinnamic acid;e-4-O-beta-d-glucopyranosyl-p-coumaric acid;trans-beta-D-glucosyl-4-hydroxycinnamic acid;4-O-.BETA.-D-GLUCOPYRANOSYL CINNAMATE;C04415;4-(beta-D-Glucopyranosyloxy)benzenepropenoic acid;4-(.BETA.-D-GLUCOPYRANOSYLOXY)CINNAMIC ACID;4-O-.BETA.-D-GLUCOPYRANOSYL-P-COUMARIC ACID;Q7116889;P-COUMARIC ACID 4-O-.BETA.-D-GLUCOPYRANOSIDE;CINNAMIC ACID, P-(.BETA.-D-GLUCOPYRANOSYLOXY)-;(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid;(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid;GLUCOPYRANOSIDE, P-(2-CARBOXYVINYL)PHENYL, .BETA.-D-;3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-2-PROPENOIC ACID;2-PROPENOIC ACID, 3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-;NCGC00169406-02_C15H18O8_2-Propenoic acid, 3-[4-(beta-D-glucopyranosyloxy)phenyl]-, (2E)-	326.100168	-1.5540199999999995	negative	nihnp	pluskal_nih_13P_G9_id
NFQFDMJGZPLWGI-ADWAJRLUSA-N	NFQFDMJGZPLWGI	CC1CC(=O)C2=C(C1)C(O)C(O)C1(O)C2C(=O)c2c(c(O)ccc2)C1O	C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O	MEGxm0_000255	MEGxm0_000255;ACon0_000309;ACon1_000374;NCGC00169138-01;NCGC00169138-03;BRD-A29213415-001-01-0;(3R,6aR,7S,12aS)-5,6,6a,7,8-pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione;NCGC00169138-03_C19H20O7_Benz[a]anthracene-1,12-dione, 2,3,4,5,6,6a,7,12a-octahydro-5,6,6a,7,8-pentahydroxy-3-methyl-, (3R,6aR,7S,12aS)-	360.120903	-0.5716300000000001	both	nihnp	pluskal_nih_13P_G9_id
FPNYZEUDIBOJQA-GUYDQXOLSA-N	FPNYZEUDIBOJQA	CC1CC(O)C23COC(O)C2CCCC3C12CC(c1cocc1)OC2=O	C[C@@H]1C[C@@H](O)[C@@]23CO[C@@H](O)[C@@H]2CCC[C@@H]3[C@@]12C[C@@H](c1cocc1)OC2=O	Teukotschyn	Teukotschyn;NCGC00384904-01;NCGC00384904-01_C20H26O6_(3R,3'R,3a'R,5S,6a'S,8'R,10'R,10a'R)-5-(3-Furyl)-3',10'-dihydroxy-8'-methyldecahydro-8'H-spiro[furan-3,7'-naphtho[1,8a-c]furan]-2-one	362.172939	2.3512900000000005	positive	nihnp	pluskal_nih_13P_G9_id
COWWBPRRBQOULA-NABHEWRGSA-N	COWWBPRRBQOULA	C=C(C)C(=O)OC1C2C(=C)C(=O)OC2CC(C)C=CC(=O)C(C)(O)C1OC(C)=O	C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@@H]1OC(C)=O	MEGxp0_000960	MEGxp0_000960;ACon1_000939;CHEBI:182236;NCGC00169210-01;NCGC00169210-02;[(3aS,4S,5R,6R,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate;[(3aS,4S,5R,6R,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]uran-4-yl] 2-methylprop-2-enoate;73723-68-9;NCGC00169210-02_C21H26O8_2-Propenoic acid, 2-methyl-, (3aS,4S,5R,6R,8Z,10R,11aR)-5-(acetyloxy)-2,3,3a,4,5,6,7,10,11,11a-decahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester	406.162768	1.4198999999999995	positive	nihnp	pluskal_nih_13P_G9_id
PFCVZKFJHRCLCC-GOZMLZBVSA-N	PFCVZKFJHRCLCC	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C12	MEGxp0_001164	MEGxp0_001164;CHEMBL4207806;ACon1_001278;19533-92-7;NCGC00169506-01;NCGC00169506-02;BRD-A37221205-001-01-7;NCGC00169506-02_C30H48O4_(2alpha,3beta,5xi,9xi,13xi,18xi)-2,3-Dihydroxylup-20(29)-en-28-oic acid	472.35526	6.060300000000009	missing	nihnp	pluskal_nih_13P_G9_id
VNVWHMGDHZPSCD-RQZCQDPDSA-N	VNVWHMGDHZPSCD	CC(C)=CCCC(C)=CCCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O	CC(C)=CCC/C(C)=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O	ACon1_000448	ACon1_000448;NCGC00169069-01;NCGC00169069-02;BRD-A58288516-001-01-4;NCGC00169069-02_C28H37NO8_2-{2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-3,5-dihydroxy-2-methyl-7-oxo-3,4,7,9-tetrahydropyrano[2,3-e]isoindol-8(2H)-yl}pentanedioic acid	515.251917	3.1044500000000013	both	nihnp	pluskal_nih_13P_G9_id
IXQBRUSHWUDFSM-RJGCIVIHSA-N	IXQBRUSHWUDFSM	CC(C=CC1(O)C(C)CC(=O)CC1(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	MEGxp0_000963	MEGxp0_000963;ACon0_000175;CHEBI:181968;NCGC00384905-01;(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one;NCGC00384905-01_C24H40O12_(2R,3E)-4-[(1S,6R)-1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-buten-2-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	520.251977	-2.0327999999999955	both	nihnp	pluskal_nih_13P_G9_id
DJYDCIUMNXZSBH-UHFFFAOYSA-N	DJYDCIUMNXZSBH	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	NCGC00381220-02	NCGC00381220-02;NCGC00381220-01!16-butan-2-yl-3-(2,3-dihydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone;NCGC00381220-02_C29H49N5O9_Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, 16-(2,3-dihydroxypropyl)dodecahydro-5,8,9-trimethyl-6-(1-methylethyl)-3-(1-methylpropyl)-	611.353028	-0.986799999999991	both	nihnp	pluskal_nih_13P_G9_id
CCHUDPANZXHQCS-LCYFTJDESA-N	CCHUDPANZXHQCS	CC(C)C=C1NC(=O)C(C(C)C)n2c1nc1c(C=CC=CO1)c2=O	CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(C=CC=CO1)c2=O	DTXSID301105224	DTXSID301105224;NCGC00384906-01;(11Z)-10,11-Dihydro-8-(1-methylethyl)-11-(2-methylpropylidene)-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione;117013-51-1;NCGC00384906-01_C18H21N3O3_6H-Oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione, 10,11-dihydro-8-(1-methylethyl)-11-(2-methylpropylidene)-, (11Z)-	327.158292	2.8144600000000013	both	nihnp	pluskal_nih_13P_G10_id
QBUFIBYHAIKJCS-IZZFZGLZSA-N	QBUFIBYHAIKJCS	CC(=O)OCC12C(O)CC(C)C3(CC(c4cocc4)OC3=O)C1CC(O)CC21CO1	CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1	Teumarin	Teumarin;NCGC00384925-01;90851-19-7;NCGC00384925-01_C22H28O8_[(2'R,3R,4'R,4a'R,5S,5'R,7'S,8a'S)-5-(3-Furyl)-4',7'-dihydroxy-2'-methyl-2-oxooctahydrodispiro[furan-3,1'-naphthalene-5',2''-oxiran]-4a'(2'H)-yl]methyl acetate	420.178418	1.6893899999999995	both	nihnp	pluskal_nih_13P_G10_id
YNMYHRYTRCKSMI-SQHTYAHXSA-N	YNMYHRYTRCKSMI	C=C1C2CCC3(C)C(c4cocc4)OC(=O)CC13OC1CC(=O)C(C)(C)C(CC(=O)OC)C12C	C=C1[C@@H]2CC[C@@]3(C)[C@H](c4cocc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C	METHYL ANGOLENSATE	METHYL ANGOLENSATE;methylangolensate;Angolensic acid methyl;CHEMBL483006;NCGC00384921-01;methyl 2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate;NCGC00384921-01_C27H34O7_Methyl [(1S,3S,7R,8R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0~1,12~.0~3,8~]heptadec-7-yl]acetate	470.230453	4.507590000000004	positive	nihnp	pluskal_nih_13P_G10_id
WAJJNHUEVQGAOS-ZMRHGXIDSA-N	WAJJNHUEVQGAOS	CC(=O)OC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21	CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21	NCGC00384908-01	NCGC00384908-01;NCGC00384908-01_C26H36O12_4H-Naphtho[2,1-c]pyran-4-one, 10-(acetyloxy)-2-(3-furanyl)-7-(beta-D-glucopyranosyloxy)dodecahydro-9-hydroxy-10b-methyl-	540.220677	-0.2570099999999982	both	nihnp	pluskal_nih_13P_G10_id
OFSZOCPGPLMCBG-AOUFDLERSA-N	OFSZOCPGPLMCBG	CC1OC(OC2CCC3(CO)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ACon1_002130	ACon1_002130;NCGC00179802-01;NCGC00179802-02;BRD-A43775909-001-01-3;NCGC00179802-02_C35H54O14_Card-20(22)-enolide, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-beta-D-allopyranosyl)oxy]-14,19-dihydroxy-, (3beta,5alpha,9xi)-	698.351356	-0.7472999999999963	negative	nihnp	pluskal_nih_13P_G10_id
SPNFRQDQOJKTSQ-UHFFFAOYSA-N	SPNFRQDQOJKTSQ	COC1C(O)C(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	COC1C(O)C(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	NCGC00384920-01	NCGC00384920-01;NCGC00384920-01_C36H54O14_Card-20(22)-enolide, 3-[(6-deoxy-4-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-14-hydroxy-19-oxo-	710.351356	0.1134000000000042	both	nihnp	pluskal_nih_13P_G10_id
MKCYAASFWFGIJK-UHFFFAOYSA-N	MKCYAASFWFGIJK	CC1=C(C)C(=O)OC(C(C)(O)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1	CC1=C(C)C(=O)OC(C(C)(O)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1	NCGC00384907-01_C40H62O15_1,20-Dihydroxy-26-oxo-22,26-epoxyergosta-5,24-dien-3-yl 6-O-hexopyranosylhexopyranoside	NCGC00384907-01_C40H62O15_1,20-Dihydroxy-26-oxo-22,26-epoxyergosta-5,24-dien-3-yl 6-O-hexopyranosylhexopyranoside;2-[1-hydroxy-1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one;NCGC00384907-01	782.408871	-0.0515999999999965	both	nihnp	pluskal_nih_13P_G10_id
HZKLFYZYQUFAMX-HDCAYGKSSA-N	HZKLFYZYQUFAMX	C=C1COC2(OC3CC4C5CC=C6CC(O)CC(OC7OCC(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(C)C(OC(C)=O)C(OC(C)=O)C7OC(C)=O)C6(C)C5CCC4(C)C3C2C)C(O)C1OC1OC(C)C(O)C(O)C1O	C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O	NCGC00384923-01	NCGC00384923-01;NCGC00384923-01_C55H82O25_Hexopyranoside, (1beta,3beta,8xi,9xi,14xi,17beta,23S,24S)-3,23-dihydroxy-1-[[O-2,3,4-tri-O-acetyl-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-alpha-L-arabinopyranosyl]oxy]spirosta-5,25(27)-dien-24-yl 6-deoxy-	1142.514518	-1.1109999999999791	both	nihnp	pluskal_nih_13P_G10_id
YCKKAXDZPAQYOF-UHFFFAOYSA-N	YCKKAXDZPAQYOF	COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O	COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O	methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate	methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate;CHEBI:181523;NCGC00384932-01;NCGC00384932-01_C14H18O6_Heptonic acid, 4,7-anhydro-2-deoxy-7-C-phenyl-, methyl ester	282.110338	-0.2824100000000001	both	nihnp	pluskal_nih_13P_G11_id
UTRJNVUJZHUXNP-VQCNVNLLSA-N	UTRJNVUJZHUXNP	CC(=O)OCC(=CC(=O)O)CCC1C(C)=CC(=O)C2C(C)(C)CCCC12C	CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C	CHEBI:181157	CHEBI:181157;NCGC00384928-01;(E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid;NCGC00384928-01_C22H32O5_(2E)-3-(Acetoxymethyl)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid	376.224974	4.318500000000004	both	nihnp	pluskal_nih_13P_G11_id
FTGKHGAVFGGOMW-UHFFFAOYSA-N	FTGKHGAVFGGOMW	C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12	C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12	NCGC00384933-01	NCGC00384933-01;9-hydroxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a,8-tricarboxylic acid;NCGC00384933-01_C30H44O7_3-Hydroxylup-20(29)-ene-23,27,28-trioic acid	516.308704	5.218900000000005	negative	nihnp	pluskal_nih_13P_G11_id
AMUBZPULDIMIKH-UGBSTRDVSA-N	AMUBZPULDIMIKH	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)C5CC[C@]43C)C2[C@@H]1O	MEGxp0_001148	MEGxp0_001148;ACon1_000303;NCGC00180693-01;NCGC00180693-03;BRD-A69968734-001-01-4;NCGC00180693-03_C30H48O7_Olean-12-en-28-oic acid, 2,3,19,23,24-pentahydroxy-, (2alpha,3beta,5xi,9xi,18xi,19alpha)-	520.340004	3.1200000000000023	negative	nihnp	pluskal_nih_13P_G11_id
VKPCNUJDGKJSIE-HUSRUCGJSA-N	VKPCNUJDGKJSIE	CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(OC(=O)C=Cc2ccccc2)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O	MEGxp0_000500	MEGxp0_000500;ACon1_000423;NCGC00169094-01;NCGC00169094-03;BRD-K57245000-001-01-6;6-O-(3''-O-trans-Cinnamoyl-alpha-L-rhamnopyranosyl)catalpol;NCGC00169094-03_C30H38O15_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[6-deoxy-3-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl	638.221071	-2.528909999999993	both	nihnp	pluskal_nih_13P_G11_id
LIIOJBIJVPGVGO-JZZAZZIQSA-N	LIIOJBIJVPGVGO	CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C	CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	Cucurbitacine I glucoside	Cucurbitacine I glucoside;cucurbitacin I 2-O-beta-D-glucopyranoside;CHEBI:68917;(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione;29803-94-9;Cucurbitacine-I-glucoside;beta-Glucoside de LA cucurbitacine (I);19-Nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 2-(beta-D-glucopyranosyloxy)-9-methyl-16,20,25-trihydroxy-;CHEMBL1765380;ACon1_002046;2-O-beta-D-Glucopyranosylcucurbitacin I;NCGC00179885-01;NCGC00179885-03;BRD-K10934705-001-01-9;Q27137272;(4R,9beta,16alpha,23E)-16,20,25-trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl beta-D-glucopyranoside;NCGC00179885-03_C36H52O12_(4R,9beta,16alpha,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl beta-D-glucopyranoside	676.345877	0.8778999999999995	both	nihnp	pluskal_nih_13P_G11_id
STKUCSFEBXPTAY-GSUVRYNNSA-N	STKUCSFEBXPTAY	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O	C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Specneuzhenide	Specneuzhenide;Specnuezhenide;449733-84-0;Nuezhenide;CHEMBL3289607;methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate;39011-92-2;(8E)-Nuezhenide;(8Z)-Nuzhenide;MEGxp0_001435;DTXSID001346299;HY-N6075;BDBM50021396;s9066;CCG-270375;NCGC00347702-02;MS-31116;CS-0032503;NCGC00347702-02_C31H42O17_2-(4-Hydroxyphenyl)ethyl 6-O-{[(2S,3Z,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-beta-D-glucopyranoside	686.2422	-3.032719999999991	both	nihnp	pluskal_nih_13P_G11_id
YTOUOWGIWWJGTJ-SITNXXOISA-N	YTOUOWGIWWJGTJ	CC(C)=CCC1OC2(O)C(C3CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C2O)C1(C)O	CC(C)=CC[C@H]1O[C@]2(O)C([C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@H]2O)[C@@]1(C)O	MEGxp0_001444	MEGxp0_001444;ACon1_000461;NCGC00169056-01;NCGC00169056-02;BRD-A30083233-001-01-4;NCGC00169056-02_C48H80O19_(3beta,5xi,9xi,15alpha,16beta,17xi,22R)-15,16,20-Trihydroxy-16,22-epoxydammar-24-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside	960.52938	-0.6919999999999902	missing	nihnp	pluskal_nih_13P_G11_id
OFEZSBMBBKLLBJ-BAJZRUMYSA-N	OFEZSBMBBKLLBJ	Nc1c2ncn(C3OC(CO)CC3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1	Cordycepin	Cordycepin;3'-Deoxyadenosine;73-03-0;Cordycepine;9-Cordyceposidoadenine;ADENOSINE, 3'-DEOXY-;9-(beta-D-3'-Deoxyribofuranosyl)adenine;9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-;(2R,3R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol;NSC 401022;BRN 0035194;GZ8VF4M2J8;CHEMBL305686;CHEBI:29014;NSC-63984;NSC-401022;(2R,3R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;MFCD00037998;3AD;SMR000058644;CCRIS 3233;EINECS 200-791-4;UNII-GZ8VF4M2J8;NSC627047;Cordycepin,(S);Cordyceps 7%;3''-deoxyadenosine;3'-deoxy-adenosine;beta-D-erythro-Pentofuranoside, adenine-9 3-deoxy-;Adenine cordyceposide;Cordycepin [WHO-DD];starbld0009677;9-Cordyceposidoadenosine;CORDYCEPIN [MI];9H-Purin-6-amine, 9-(3-deoxy-beta-D-erythro-pentofuranosyl)-;CORDYCEPIN [INCI];2'-OH-3'-dA erythro;SCHEMBL98323;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol;4-26-00-03594 (Beilstein Handbook Reference);MLS001066343;MLS006012047;GTPL4630;DTXSID1041007;9-(3-Deoxy-b-D-erythro-pentofuranosyl)-9H-purin-6-amine;TCMDC-143080;HMS2234E22;HMS3413C16;HMS3677C16;Cordycepin, >=98.0% (HPLC);HY-N0262;Cordycepin, from Cordyceps militaris;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;BDBM50144950;NSC 63984;PDSP1_001033;PDSP2_001017;s3610;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol;2'-Hydroxy-3'-deoxyadenosine erythro;AKOS015854875;AKOS015902254;AM85418;CCG-266973;CS-W009017;DB12156;NCGC00092360-03;AC-22613;AS-11189;9-(beta-D-3''-Deoxyribofuranosyl)adenine;C08431;EN300-7373269;A837698;9-(3-DEOXY-.BETA.-D-RIBOFURANOSYL)ADENINE;Q2256677;Z3041517973;NCGC00092360-03_C10H13N5O3_3'-Deoxyadenosine	251.101839	-1.7598299999999998	both	nihnp	pluskal_nih_13P_G12_id
MXYATHGRPJZBNA-SSYYCLFMSA-N	MXYATHGRPJZBNA	C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O)CCCC23C)C1	C=C[C@@]1(C)CCC2C(=CCC3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1	7,15-Isopimaradien-18-oic acid; Isopimaric acid A; Delta7,15-Isopimaric acid	"""7,15-Isopimaradien-18-oic acid; Isopimaric acid A; Delta7,15-Isopimaric acid"";SCHEMBL2603438;ACon1_002468;NCGC00168472-01;NCGC00168472-02;NCGC00168472-03;13-Methyl-17-norabieta-7,15-diene-18-oic acid;BRD-A55605022-001-01-9;NCGC00168472-03_C20H30O2_(5xi,9xi,13alpha)-Pimara-7,15-dien-18-oic acid"	302.22458	5.206200000000004	missing	nihnp	pluskal_nih_13P_G12_id
TVMUTJRGKLRTET-UHFFFAOYSA-N	TVMUTJRGKLRTET	CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13	CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13	SCHEMBL15478487	SCHEMBL15478487;NCGC00384937-01;NCGC00384937-01_C17H22O5_3-(12-Hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1~7,10~.0~1,6~]tridec-2-en-5-yl)propanoic acid	306.146724	1.5409999999999997	negative	nihnp	pluskal_nih_13P_G12_id
CCXXIROIENJKKR-LQDZTQBFSA-N	CCXXIROIENJKKR	O=C(c1ccccc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O	O=C(c1ccccc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	garcimangosone D	garcimangosone D;356055-68-0;[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone;CHEBI:168069;DTXSID001316658;NCGC00384934-01;2,4-Dihydroxy-6-(beta-D-glucopyranosyloxy)benzophenone;[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-phenyl-methanone;NCGC00384934-01_C19H20O9_2-Benzoyl-3,5-dihydroxyphenyl beta-D-glucopyranoside	392.110732	-1.9891500000000009	negative	nihnp	pluskal_nih_13P_G12_id
VNBOCIKTDWMWMX-UHFFFAOYSA-N	VNBOCIKTDWMWMX	COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC12C	COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC12C	NCGC00384939-01	NCGC00384939-01;NCGC00384939-01_C28H38O8_Methyl 3-acetoxy-16-hydroxy-4,4,8,12,16-pentamethyl-15,17,19-trioxoandrost-11-ene-14-carboxylate	502.256668	2.984300000000001	negative	nihnp	pluskal_nih_13P_G12_id
RQBYQAQHXGPEBG-UHFFFAOYSA-N	RQBYQAQHXGPEBG	Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O	Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O	NCGC00384944-01	NCGC00384944-01;NCGC00384944-01_C21H28O14_	504.147906	-4.979109999999992	both	nihnp	pluskal_nih_13P_G12_id
QEVHRUUCFGRFIF-MDEJGZGSSA-N	QEVHRUUCFGRFIF	COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1c(cc(OC)cc1)[nH]4	COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4	reserpine	"reserpine;50-55-5;Serpalan;Serpasil;Apoplon;Serpivite;Hypersil;Alserin;Sandril;Rau-Sed;Elserpine;Hiserpia;Raunervil;Raupasil;Rausedil;Rausedyl;Rauwasedin;Reserpin;Serpanray;Resine;Rivasin;Serpate;Ascoserpina;Austrapine;Bioserpine;Enipresser;Eskaserpine;Helfoserpin;Hiposerpil;Maviserpin;Mayserpine;Mephaserpin;Purserpine;Rauserpine;Reserpamed;Reserpanca;Alkarau;Apsical;Banasil;Benazyl;Carditivo;Carrserp;Escaspere;Eserpine;Eskaserp;Hypersine;Idsoserp;Interpina;Lemiserp;Loweserp;Neoserfin;Neoserp;Quiescin;Raudiford;Raudixoid;Rauloydin;Raumorine;Raunorine;Raupoid;Raurine;Rausedan;Rauserpol;Rausingle;Rautrin;Rauvlid;Rauwilid;Rauwipur;Rauwoleaf;Rawilid;Resedrex;Reserbal;Resercaps;Resercen;Reserjen;Reserlor;Reserpal;Reserpene;Reserpex;Reserpil;Reserpina;Reserpoid;Respital;Restran;Riserpa;Roxinoid;Kitine;Raucap;Raugal;Raulen;Rausan;Reserp;(-)-Reserpine;Key-serpine;3P Reserp;Crystoserpine;Reserpinum;Neo-antitensol;Rauserpin-Alk;Deserpine;Ryser;Reserfia;3,4,5-Trimethoxybenzoyl methyl reserpate;V-Serp;Carpacil;Gilucard;Klimanosid;Resaltex;Resedril;Reserpidefe;Recipin;Serpine;ENT 50146;Raunova;Residin;Serpivate;Rese-lar;Reser-ar;NCI-C50157;H 520;Sedaraupina;Temposerpine;Eberpine;Raudixin;Reserpur;Residine;Resocalm;Resperine;Rezerpin;Sandron;Sedaraupin;Sedserp;Serfolia;Serolfia;Serpaloid;Serpasol;Serpazol;Serpena;Serpentil;Serpentina;Serpicon;Serpiloid;Serpogen;Serpoid;Serpone;Sertabs;Sertens;Sertina;Triserpin;Unilord;Serfin;Serpen;Roxel;Vio-Serpine;SK-Reserpine;Renese R;T-Serp;NSC-59272;CHEMBL772;NSC-237659;Broserpine;R-e-s;Sederaupin;Serpaneurona;Tefaserpina;Tenserpinie;Tepserpine;Eberspine;Reserpka;Resiatric;Resperin;Rivased;Rolserp;Roxynoid;Serpazil;Serpedin;Serpentin;Serpipur;Serpyrit;Sertensin;Serpil;Tempo-Reserpina;8B1QWR724A;50-55-5 (free);Mallopress;Rcra waste number U200;DTXSID7021237;Hydropine;Hydroserp;Rauwita;.gamma.-Serpine;CHEBI:28487;Hydromox-R;Diurese-R;NSC59272;Metatensin #2;Metatensin #4;ENT-50146;component of Naquival;component of Regroton;Hydropres 25;Hydropres 50;Hydrosine 25;(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester;methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate;Usaf cb-27;component of Renese R;component of Metatensin;NCGC00091250-04;Hydroserpalan;Diupres 250;Diupres 500;l-Carpserp;component of Butiserpazide;Hydroserpine Plus;Hydroserpine #1;Chloroserp-250;Chloroserp-500;Chloroserpin-250;methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate;Yohimban-16-carboxylic acid,11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)-;Serpasil premix;Chloroserpine-500;DTXCID201237;Hydro-Reserpine-25;Hydro-Reserpine-50;Hydro-Fluserpine #1;l -Carpserp;Caswell No. 722A;Serp-AFD;Reserpina [INN-Spanish];3,5-Trimethoxybenzoyl methyl reserpate;Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-;(1S,2R,3R,4aS,13bR,14aS)-methyl 2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate;methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-bis(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate;SMR000059122;Apoplon (TN);CCRIS 550;Serpine (pharmaceutical);HSDB 213;Methyl reserpate 3,5-trimethyloxybenzoic acid;11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester;Methyl reserpate 3,5-trimethoxybenzoic acid ester;EINECS 200-047-9;RCRA waste no. U200;EPA Pesticide Chemical Code 123101;NSC 237659;BRN 0102014;UNII-8B1QWR724A;AI3-50146;WLN: T F6 D5 C666 EM ON&&TTTJ HO1 SOVR CO1 DO1 EO1& TO1 UVO1;Reserpine [USP:INN:BAN:JAN];CAS-50-55-5;Reserpine,(S);Serpalan (TN);3-.beta., 18-.beta.-hydroxy-11,17-.alpha.-dimethoxy-,methyl ester, 3,4,5-trimethoxybenzoate (ester);3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester);Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate;methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-{[(3,4,5-trimethoxyphenyl)carbonyl]oxy}yohimban-16-carboxylate;Yohimban-16-carboxylic acid,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-;Prestwick_147;Methyl reserpate 3,4,5-trimethoxybenzoic acid ester;MFCD00005091;Reserpine, 99%;Spectrum_000109;Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester);RESERPINE [INN];RESERPINE [JAN];RESERPINE [MI];79 more names available;RESERPINE [HSDB];RESERPINE [IARC];Prestwick0_000875;Prestwick1_000875;Prestwick2_000875;Prestwick3_000875;Spectrum3_000894;Spectrum4_000989;Spectrum5_001415;RESERPINE [VANDF];RESERPINUM [HPUS];RESERPINE [MART.];R 0875;RESERPINE [USP-RS];RESERPINE [WHO-DD];RESERPINE [WHO-IP];SCHEMBL2589;Lopac0_000073;BSPBio_000949;KBioGR_001397;KBioSS_000549;4-25-00-01319 (Beilstein Handbook Reference);Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 3,4,5-trimethoxybenzoate (ester);methyl dimethoxy-(3,4,5-trimethoxybenzoyl)oxy-[?]carboxylate;MLS002154046;MLS006011754;DivK1c_000012;SPECTRUM1500526;SPBio_002870;Reserpine (JP17/USP/INN);AMY591;BPBio1_001045;GTPL4823;MEGxp0_001904;RESERPINE [ORANGE BOOK];RESERPINE [EP MONOGRAPH];ACon1_000086;HMS500A14;KBio1_000012;KBio2_000549;KBio2_003117;KBio2_005685;KBio3_001808;RESERPINE [USP MONOGRAPH];NINDS_000012;RESERPINUM [WHO-IP LATIN];UNIPRES COMPONENT RESERPINE;HMS1570P11;HMS1920P04;HMS2092G05;HMS2097P11;HMS2234E24;HMS3260O07;HMS3413D20;HMS3677D20;HMS3714P11;HMS3884I21;Pharmakon1600-01500526;DRALSERP COMPONENT RESERPINE;NAQUIVAL COMPONENT RESERPINE;REGROTON COMPONENT RESERPINE;HY-N0480;HYDROPRES COMPONENT RESERPINE;RENESE-R COMPONENT RESERPINE;Reserpine, Vetec(TM) reagent grade;RKL10049;HYDRAP-ES COMPONENT RESERPINE;Tox21_111107;Tox21_202395;Tox21_300537;Tox21_500073;BBL028800;BDBM50017712;CAM-AP-ES COMPONENT RESERPINE;H.R.-50 COMPONENT RESERPINE;HB1895;METATENSIN COMPONENT RESERPINE;NSC237659;NSC757309;SALUTENSIN COMPONENT RESERPINE;SER-A-GEN COMPONENT RESERPINE;SER-AP-ES COMPONENT RESERPINE;STK801975;HYDROMOX R COMPONENT RESERPINE;RESERPINE COMPONENT OF UNIPRES;AKOS000277559;DIUTENSEN-R COMPONENT RESERPINE;RESERPINE COMPONENT OF DRALSERP;RESERPINE COMPONENT OF NAQUIVAL;RESERPINE COMPONENT OF REGROTON;Tox21_111107_1;CCG-204168;CS-1913;DB00206;HYDRO-RESERP COMPONENT RESERPINE;KS-5106;LP00073;NSC-757309;RESERPINE COMPONENT OF HYDROPRES;RESERPINE COMPONENT OF RENESE-R;SDCCGSBI-0050061.P005;DEMI-REGROTON COMPONENT RESERPINE;IDI1_000012;RESERPINE COMPONENT OF CAM-AP-ES;RESERPINE COMPONENT OF HYDRAP-ES;RESERPINE COMPONENT OF METATENSIN;RESERPINE COMPONENT OF SALUTENSIN;RESERPINE COMPONENT OF SER-A-GEN;RESERPINE COMPONENT OF SER-AP-ES;NCGC00091250-01;NCGC00091250-02;NCGC00091250-03;NCGC00091250-05;NCGC00091250-06;NCGC00091250-07;NCGC00091250-08;NCGC00091250-09;NCGC00091250-10;NCGC00091250-12;NCGC00091250-14;NCGC00091250-25;NCGC00254489-01;NCGC00259944-01;NCGC00260758-01;RESERPINE COMPONENT OF H.R.-50;RESERPINE COMPONENT OF HYDROMOX R;3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester);3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester);AC-13142;AC-34405;BR164333;methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate;NCI60_004446;RESERPINE COMPONENT OF DIUTENSEN-R;RESERPINE COMPONENT OF HYDRO-RESERP;SBI-0050061.P004;SERPASIL-ESIDRIX COMPONENT RESERPINE;RESERPINE COMPONENT OF DEMI-REGROTON;EU-0100073;Reserpine, crystallized, >=99.0% (HPLC);SW196458-3;UNM000011053801;EN300-84477;RESERPINE COMPONENT OF SERPASIL-ESIDRIX;SERPASIL-APRESOLINE COMPONENT RESERPINE;C06539;D00197;AB01562943_01;RESERPINE COMPONENT OF SERPASIL-APRESOLINE;A913268;Q407841;Q-100566;BRD-K95921201-001-07-0;HYDROSERPINE PLUS (R-H-H) COMPONENT RESERPINE;""Methyl reserpate; 3,4,5-Trimethoxybenzoic acid ester"";Reserpine, certified reference material, TraceCERT(R);RESERPINE COMPONENT OF HYDROSERPINE PLUS (R-H-H);Z1251172867;Reserpine, European Pharmacopoeia (EP) Reference Standard;Reserpine Standard for LC-MS, analytical standard, for LC-MS;Reserpine, United States Pharmacopeia (USP) Reference Standard;""Reserpine, Pharmaceutical Secondary Standard; Certified Reference Material"";HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE COMPONENT RESERPINE;RESERPINE COMPONENT OF HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE;(1S,2R,3R,4aS,13bR,14aS)-methyl2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate;(3?,16?,17?,18?,20?)-11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester;(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18- [(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxyl ic acid methyl ester;methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate;methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate;METHYL (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)YOHIMBAN-16-CARBOXYLATE;METHYL 18.BETA.-HYDROXY-11,17.ALPHA.-DIMETHOXY-3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE 3,4,5-TRIMETHOXYBENZOATE (ESTER).;methyl(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(3,4,5-trimethoxybenzoyl)oxy-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-;NCGC00091250-14_C33H40N2O9_Serpalan"	608.273381	1.7289100000000033	both	nihnp	pluskal_nih_13P_G12_id
ZIOIITMDKMWZOA-NQVHLRGHSA-N	ZIOIITMDKMWZOA	COC1CCC(OCC2(COC(=O)c3ccc(C)[nH]3)C(OC(C)=O)CCC3(C)C4CC=C(C)C(C5=C(O)C(=O)OC5O)C4(C)CCC32)OC1C	CO[C@@H]1CC[C@H](OC[C@]2(COC(=O)c3ccc(C)[nH]3)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]4CC=C(C)[C@@H](C5=C(O)C(=O)OC5O)[C@]4(C)CC[C@@H]32)O[C@H]1C	NCGC00384943-01	NCGC00384943-01;901765-47-7;NCGC00384943-01_C38H53NO11_(3alpha,5beta,9beta,10alpha,14beta)-3-Acetoxy-14-(2,4-dihydroxy-5-oxo-2,5-dihydro-3-furanyl)-15-{[(2R,5R,6S)-5-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-8,13-dimethylpodocarp-12-en-16-yl 5-methyl-1H-pyrrole-2-carboxylate	699.361862	5.331300000000004	negative	nihnp	pluskal_nih_13P_G12_id
LYCAYVFJYBYYTE-QFEPDWEUSA-N	LYCAYVFJYBYYTE	CC1(C)CC2C=C(C=O)C3(C(=O)O)CC3(C)C2C1	CC1(C)C[C@H]2C=C(C=O)[C@]3(C(=O)O)C[C@]3(C)[C@H]2C1	NCGC00385632-01	NCGC00385632-01;NCGC00385632-01_C15H20O3_Cycloprop[e]indene-1a(1H)-carboxylic acid, 2-formyl-3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aS,3aS,6aS,6bR)-	248.141244	2.6587000000000014	missing	nihnp	pluskal_nih_14P_A2_id
ZHCNENZBEJDTHH-UHFFFAOYSA-N	ZHCNENZBEJDTHH	CC1(CO)CCCC2(C)C3COC(=O)C3=CC(O)C12	CC1(CO)CCCC2(C)C3COC(=O)C3=CC(O)C12	NCGC00385633-01	NCGC00385633-01;NCGC00385633-01_C15H22O4_Naphtho[1,2-c]furan-3(1H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-	266.151809	1.2653	missing	nihnp	pluskal_nih_14P_A2_id
PWLZXPUSJOUTMB-SOFGYWHQSA-N	PWLZXPUSJOUTMB	CC(C)CNC(=O)C=CCCCCc1cc2c(cc1)OCO2	CC(C)CNC(=O)/C=C/CCCCc1cc2c(cc1)OCO2	Pipercallosidine	Pipercallosidine;CHEBI:69688;CHEMBL226637;(E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide;NCGC00347573-02;Q27138030;(2E)-N-Isobutyl-7-(1,3-benzodioxole-5-yl)-2-heptenamide;(2E)-7-(1,3-Benzodioxol-5-yl)-N-isobutyl-2-heptenamide #;(2E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)hept-2-enamide;(2E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide;NCGC00347573-02_C18H25NO3_2-Heptenamide, 7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E)-	303.183444	2.476970000000001	missing	nihnp	pluskal_nih_14P_A2_id
PMCAXNOWFFQTHM-UHFFFAOYSA-N	PMCAXNOWFFQTHM	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4=O	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4=O	CHEBI:182743	CHEBI:182743;NCGC00347546-02;5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;NCGC00347546-02_C19H28O3_5,9-Dimethyl-14-oxotetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecane-5-carboxylic acid	304.203845	4.053000000000004	missing	nihnp	pluskal_nih_14P_A2_id
PLKOJNUQWAKPNC-UHFFFAOYSA-N	PLKOJNUQWAKPNC	C=CC1(C)C=C2C(O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1	C=CC1(C)C=C2C(O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1	(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid	(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid;CHEBI:181099;NCGC00385643-01;7-ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid;7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid;NCGC00385643-01_C20H30O3_1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-9-hydroxy-1,4a,7-trimethyl-	318.219495	4.177000000000003	missing	nihnp	pluskal_nih_14P_A2_id
IBNYGHYDOSWFHJ-UHFFFAOYSA-N	IBNYGHYDOSWFHJ	C=C(C(=O)OC)C1C(O)CC2(C)C(=O)CCC(O)(CO)C2C1O	C=C(C(=O)OC)C1C(O)CC2(C)C(=O)CCC(O)(CO)C2C1O	CHEBI:181754	CHEBI:181754;NCGC00385639-01;NCGC00385639-01_C16H24O7_;methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate	328.152203	-0.8339000000000005	missing	nihnp	pluskal_nih_14P_A2_id
YQZGDKAOATWZIG-YLHHEPAUSA-N	YQZGDKAOATWZIG	OCC(COC1OC(CO)C(O)C(O)C1O)c1cc2c(cc1)OCO2	OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc2c(cc1)OCO2	Junipediol B 8-O-glucoside	Junipediol B 8-O-glucoside;188894-19-1;(2R,3R,4S,5S,6R)-2-[2-(1,3-benzodioxol-5-yl)-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;Junipediol B 8-glucoside;MEGxp0_000295;AKOS032962572;NCGC00385634-01;NCGC00385634-01_C16H22O9_beta-D-Glucopyranoside, 2-(1,3-benzodioxol-5-yl)-3-hydroxypropyl	358.126382	-2.671829999999998	missing	nihnp	pluskal_nih_14P_A2_id
AQOMLMMSAVDODV-NYANRDMASA-N	AQOMLMMSAVDODV	CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1	Saponarioside L	Saponarioside L;252737-13-6;NCGC00385641-01;NCGC00385641-01_C53H84O24_beta-D-Glucopyranose, O-beta-D-glucopyranosyl-(1->3)-O-[beta-D-glucopyranosyl-(1->6)]-1-O-[(3beta,5xi,9xi)-23-hydroxy-23,28-dioxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-	1104.535254	-2.331499999999977	missing	nihnp	pluskal_nih_14P_A2_id
BQDXDGDOYPUUOD-UHFFFAOYSA-N	BQDXDGDOYPUUOD	CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O	CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O	CHEBI:143762	CHEBI:143762;NCGC00385649-01;5,8-dihydroxy-3,5,8-trimethyl-4a,5,6,7,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2(4h)-one;NCGC00385649-01_C15H22O4_5,8-Dihydroxy-3,5,8-trimethyl-4a,5,6,7,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2(4H)-one	266.151809	1.5502999999999998	both	nihnp	pluskal_nih_14P_A3_id
SVUDFAVZLCGQAU-UHFFFAOYSA-N	SVUDFAVZLCGQAU	C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1	C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1	CHEBI:181047	CHEBI:181047;NCGC00385647-01;2-(7,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid;NCGC00385647-01_C15H24O4_2-[(4aS,7R,8R)-7,8-Dihydroxy-4a,8-dimethyldecahydro-2-naphthalenyl]acrylic acid	268.167459	1.9555	negative	nihnp	pluskal_nih_14P_A3_id
CAIBDZZCPDXCOD-UHFFFAOYSA-N	CAIBDZZCPDXCOD	C=C1C(=O)OC2CC3(C)C(CC12)C(C)=CC(O)C3OC(C)=O	C=C1C(=O)OC2CC3(C)C(CC12)C(C)=CC(O)C3OC(C)=O	NCGC00385655-01	NCGC00385655-01;NCGC00385655-01_C17H22O5_	306.146724	1.753	missing	nihnp	pluskal_nih_14P_A3_id
NSDJVCFZKFOLGV-QMDHIAMNSA-N	NSDJVCFZKFOLGV	CC(=O)C=CC1C(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)C	CC(=O)/C=C/C1C(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	NCGC00385657-01	NCGC00385657-01;NCGC00385657-01_C19H32O7_3,3,5-Trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]cyclohexyl beta-D-glucopyranoside	372.214803	0.3889999999999995	negative	nihnp	pluskal_nih_14P_A3_id
ZFHBPZHOLGMDMW-UHFFFAOYSA-N	ZFHBPZHOLGMDMW	COC(=O)C1(C)CCC(O)C2(C)c3cc(O)c(C(C)C)cc3C(O)C(OC(C)=O)C12	COC(=O)C1(C)CCC(O)C2(C)c3cc(O)c(C(C)C)cc3C(O)C(OC(C)=O)C12	NCGC00385651-01	NCGC00385651-01;NCGC00385651-01_C23H32O7_	420.214803	2.07566	both	nihnp	pluskal_nih_14P_A3_id
PCASZNXKLGTEGB-MDWZMJQESA-N	PCASZNXKLGTEGB	CC=C(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O	C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O	CHEBI:181595	CHEBI:181595;NCGC00385645-01;[13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate;NCGC00385645-01_C27H36O8_2-Butenoic acid, 2-methyl-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (2E)-	488.241018	2.018	negative	nihnp	pluskal_nih_14P_A3_id
IBMKFRJIFFORNR-LAZXBOAMSA-N	IBMKFRJIFFORNR	CC(=O)OC12CC(C)C(OC(=O)c3ccccc3)C1C=C(C)C(OC(=O)c1ccccc1)CC(=O)C(C)(C)C=CC(C)C2=O	CC(=O)OC12CC(C)C(OC(=O)c3ccccc3)C1/C=C(/C)C(OC(=O)c1ccccc1)CC(=O)C(C)(C)C=CC(C)C2=O	NCGC00385653-01_C36H40O8_	NCGC00385653-01_C36H40O8_	600.272318	5.992780000000007	both	nihnp	pluskal_nih_14P_A3_id
QXPYMYKHTLVJKY-ZGWAEBOBSA-N	QXPYMYKHTLVJKY	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(COC8OCC(O)C(O)C8O)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C	NCGC00385658-01	NCGC00385658-01;NCGC00385658-01_C50H82O22_	1034.529774	-2.270299999999981	both	nihnp	pluskal_nih_14P_A3_id
NVUGEQAEQJTCIX-UHFFFAOYSA-N	NVUGEQAEQJTCIX	CC(=O)NCCc1c[nH]c2ccccc12	CC(=O)NCCc1c[nH]c2ccccc12	N-Acetyltryptamine	"N-Acetyltryptamine;1016-47-3;N-[2-(1H-Indol-3-yl)ethyl]acetamide;N-(2-(1H-indol-3-yl)ethyl)acetamide;Acetotryptamide;Acetamide, N-[2-(1H-indol-3-yl)ethyl]-;3-(2-N-Acetylaminoethyl)indole;N-Acetyl-d3-tryptamine;MFCD00209910;CHEMBL33171;N-[2-(1H-Indol-3-yl)-ethyl]-acetamide;CHEBI:55515;Acetamide, N-(2-(1H-indol-3-yl)ethyl)-;374572-55-1;SMR000686036;SR-01000075685;""N-Acetyltryptamine; N10-Acetyltryptamine; Nb-Acetyltryptamine; Nomega-Acetyltryptamine"";Nb-acetyltryptamine;Acetamide, N-(2-indol-3-ylethyl)-;Acetyltryptamine, N-;Tocris-0357;Lopac-A-7342;N-Acetyltryptamine, powder;3-(2-Acetamidoethyl)indole;Lopac0_000101;MLS001250169;MLS002153204;SCHEMBL468850;ISUPSL100255;ACon1_000465;DTXSID30144042;HMS2270O21;HMS3260E04;HMS3266I05;HMS3411G05;HMS3675G05;BAA01647;Tox21_500101;BDBM50282758;PDSP1_001815;PDSP2_001798;STL352108;AKOS000639631;CCG-204196;LP00101;SDCCGSBI-0050089.P002;NCGC00015088-01;NCGC00015088-02;NCGC00015088-03;NCGC00015088-04;NCGC00015088-05;NCGC00015088-06;NCGC00015088-07;NCGC00015088-08;NCGC00015088-09;NCGC00024552-01;NCGC00024552-02;NCGC00024552-03;NCGC00024552-04;NCGC00024552-05;NCGC00024552-06;NCGC00260786-01;AS-63601;Acetamide,N-[2-(1H-indol-3-yl)ethyl]-;N-[2-(1H-Indol-3-yl)ethyl]acetamide #;HY-100908;CS-0020578;EU-0033445;EU-0100101;A 7342;EN300-189721;N17090;Acetamide, N-(2-indol-3-ylethyl)- (7CI,8CI);Acetotryptamide N-Acetyl-2-(indol-3-yl)ethylamine;Acetamide, N-[2-(1H-indol-3-yl)ethyl]- (9CI);J-000457;SR-01000075685-1;SR-01000075685-2;SR-01000075685-4;BRD-K73700643-001-04-7;BRD-K73700643-001-10-4;Q27124335;Z26395416;2-(n,n-dimethyliminium)-4-ethyl-5-mercapto-1,3-dithiol,innersalt;NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide;""N-Acetyltryptamine; N10-Acetyltryptamine; Nb-Acetyltryptamine; N-Acetyltryptamine"";7AN"	202.110613	1.3633699999999995	positive	nihnp	pluskal_nih_14P_A4_id
ZORMCMFEBIUIRM-UHFFFAOYSA-N	ZORMCMFEBIUIRM	C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCO	C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCO	CHEBI:181209	CHEBI:181209;NCGC00385659-01;5-(5-hydroxy-3-methylpentyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol;NCGC00385659-01_C20H36O2_1-Naphthalenepentanol, decahydro-6-hydroxy-gamma,5,5,8a-tetramethyl-2-methylene-	308.27153	4.554700000000005	missing	nihnp	pluskal_nih_14P_A4_id
RKAXEWSQYMGBAP-UVEFBYLCSA-N	RKAXEWSQYMGBAP	C=C1C(O)C2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)CC2(C)OC2C2OC12	C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@]1(C)O[C@@H]1[C@H]1O[C@H]1C(=C)[C@H]2O	MEGxp0_001282	MEGxp0_001282;ACon1_001560;CHEBI:182468;NCGC00180381-01;NCGC00180381-03;BRD-K54508977-001-01-9;[(1R,2S,4S,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadecan-2-yl] (Z)-2-methylbut-2-enoate;NCGC00180381-03_C20H24O7_2-Butenoic acid, 2-methyl-, (1aR,1bS,2aS,4R,4aS,7aR,8S)-dodecahydro-4-hydroxy-9a-methyl-3,7-bis(methylene)-6-oxobisoxireno[5,6:7,8]cyclodeca[1,2-b]furan-8-yl ester, (2Z)-	376.152203	1.2078999999999998	missing	nihnp	pluskal_nih_14P_A4_id
IIISUZGWBIPYEJ-DXKBKAGUSA-N	IIISUZGWBIPYEJ	COc1cc(C=Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc(O)c1	COc1cc(/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(O)c1	Pinostilbenoside	Pinostilbenoside;58762-96-2;(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;SUDANORANGEG;Pinostilbene 4'-glucoside;MEGxp0_001389;CHEBI:175996;DTXSID301151908;AKOS032948692;NCGC00385668-01;J3.577.226J;4-[(1E)-2-(3-Hydroxy-5-methoxyphenyl)ethenyl]phenyl beta-D-glucopyranoside;4-[(E)-2-(3-Hydroxy-5-methoxyphenyl)ethenyl]phenyl beta-D-glucopyranoside;NCGC00385668-01_C21H24O8_4-[(E)-2-(3-Hydroxy-5-methoxyphenyl)vinyl]phenyl beta-D-glucopyranoside	404.147118	-0.7467500000000005	negative	nihnp	pluskal_nih_14P_A4_id
KVPBAPOAIIQDGQ-XXGVTNRTSA-N	KVPBAPOAIIQDGQ	C=Cc1ccc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc1	C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1	beta-D-Glucopyranoside, 4-ethenylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-	beta-D-Glucopyranoside, 4-ethenylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-;86849-78-7;(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;MEGxp0_001273;ACon1_000998;DTXSID301007145;NCGC00169773-01;NCGC00169773-02;BRD-K88854092-001-01-7;4-Ethenylphenyl 6-O-(6-deoxyhexopyranosyl)hexopyranoside;NCGC00169773-02_C20H28O10_4-Vinylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	428.168247	-2.157019999999997	negative	nihnp	pluskal_nih_14P_A4_id
MZQXNUBTVLKMLP-QOEJBJAYSA-N	MZQXNUBTVLKMLP	O=C(C=Cc1cc(O)c(O)cc1)OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12	verminoside	verminoside;50932-19-9;[(1aS)-6alpha-[[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydro-1a-hydroxymethyloxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside;[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;CHEBI:69799;DTXSID901318249;HY-N1094;NCGC00385664-01;XV171960;CS-0016382;Q27138140;NCGC00385664-01_C24H28O13_(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate	524.152991	-2.8943299999999983	both	nihnp	pluskal_nih_14P_A4_id
QYKVHEQRAXPEEL-WJKQLGTOSA-N	QYKVHEQRAXPEEL	COc1c(O)ccc(C=CC(=O)OC2C(OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c1	NCGC00385663-01	NCGC00385663-01;1-O-[(E)-3,5-Dimethoxy-4-hydroxycinnamoyl]-2-O-[(E)-3-methoxy-4-hydroxycinnamoyl]-6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranose;1-O-[3-(3,5-Dimethoxy-4-hydroxyphenyl)propenoyl]-2-O-[3-(3-methoxy-4-hydroxyphenyl)propenoyl]-6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranose;3-(3,5-Dimethoxy-4-hydroxyphenyl)acrylic acid 2-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester;NCGC00385663-01_C33H40O18_6-O-beta-D-Glucopyranosyl-1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-beta-D-glucopyranose	724.221464	-3.8530699999999936	both	nihnp	pluskal_nih_14P_A4_id
QMSHPPRVWMLFFL-UHFFFAOYSA-N	QMSHPPRVWMLFFL	CC1=C(C)C(=O)OC(C(C)C2CCC3C4C5OC5C5(O)CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1	CC1=C(C)C(=O)OC(C(C)C2CCC3C4C5OC5C5(O)CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1	NCGC00385675-01	NCGC00385675-01;NCGC00385675-01_C40H62O15_	782.408871	0.0431000000000048	both	nihnp	pluskal_nih_14P_A4_id
HRYLQFBHBWLLLL-AHNJNIBGSA-N	HRYLQFBHBWLLLL	C=C1C(=O)OC2C=C(C)CCC=C(C)CCC12	C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12	Costunolide	Costunolide;553-21-9;(+)-costunolide;Costunlide;Costunolid;Costus lactone;CHEMBL86416;CHEBI:3900;(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one;(E,E)-6-alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid gamma-lactone;NSC 106404;(10S,1R)-3,7-dimethyl-11-methylene-13-oxabicyclo[8.3.0]trideca-2,6-dien-12-one;(E,E)-germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha-hydroxy-gamma-lactone;(3aS,6E,10E)-3-Methylene-6,10-dimethyl-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-2-one;(3aS,6E,10E,11aR)-3a,4,5,8,9,11a-Hexahydro-6,10-dimethyl-3-methylene-cyclodeca[b]furan-2(3H)-one;(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one;melampolide;NSC106404;Costunolide,(S);SCHEMBL92714;Costunolide, >=97% (HPLC);HMS3269I17;HMS3413B19;HMS3677B19;(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3,3a,4,5,8,9-hexahydrocyclodeca[b]furan-2(11aH)-one;EX-A5462;HY-N0036;BDBM50411242;MFCD00210262;AKOS015840065;AKOS015969714;CS-1487;NCGC00381718-02;(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;AC-28334;AS-17708;C2921;C09382;Q5175227;BRD-K26833429-001-01-0;(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS,6E,10E,11aR)-;NCGC00381718-02_C15H20O2_Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS,6E,10E,11aR)-	232.14633	3.5508000000000024	missing	nihnp	pluskal_nih_14P_A5_id
LVFCLUMIBMHAFL-HMUNZLOLSA-N	LVFCLUMIBMHAFL	O=C(OC1OC(CO)C(O)C(O)C1O)c1ccccc1	O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	Benzoyl-beta-D-glucoside	Benzoyl-beta-D-glucoside;periplanetin;Benzoyl beta-D-glucopyranoside;benzoyl-beta-D-glucopyranose;21056-52-0;(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl benzoate;NSC-231872;benzoyl-beta-glucoside;benzoate beta-D-glucose ester;phenylformic acid glucose ester;U2X7G335QH;SCHEMBL10524702;beta-D-glucopyranose, 1-benzoate;DTXSID40943366;1-O-Benzoyl-beta-D-glucopyranose;CHEBI:141410;benzoic acid beta-D- glucose ester;BENZOYL .BETA.-D-GLUCOSIDE;.BETA.-D-GLUCOPYRANOSYL BENZOATE;NCGC00385680-01;benzenecarboxylic acid beta-D-glucose ester;Q4890806;BENZOIC ACID 1-O-.BETA.-D-GLUCOPYRANOSYL ESTER;NCGC00385680-01_C13H16O7_1-O-Benzoyl-beta-D-glucopyranose;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate	284.089603	-1.4114099999999998	negative	nihnp	pluskal_nih_14P_A5_id
YGSIRXHFAUFUEJ-GPTQDWHKSA-N	YGSIRXHFAUFUEJ	Cc1c(OC2OC(CO)C(O)C(O)C2O)c(=O)cco1	Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1	Dianthoside	Dianthoside;20847-13-6;4H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-methyl-;maltol glucoside;maltol beta-D-glucopyranoside;CHEMBL485278;SCHEMBL9986099;CHEBI:181092;DTXSID201318305;2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one;NCGC00385684-01;NCGC00385684-01_C12H16O8_4H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-methyl-	288.084517	-1.4903100000000002	both	nihnp	pluskal_nih_14P_A5_id
NHVPLPOXAIQJNB-VYUVRWIWSA-N	NHVPLPOXAIQJNB	C=C1C2CCC3(O)C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(C)=O	C=C1C(OC(C)=O)[C@@]23CCC4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@H]1C3	NCGC00385676-01	NCGC00385676-01;NCGC00385676-01_C22H32O5_(5xi,8alpha,9beta,10alpha)-15-Acetoxy-9-hydroxykaur-16-en-18-oic acid	376.224974	3.6966000000000014	missing	nihnp	pluskal_nih_14P_A5_id
MDZKJHQSJHYOHJ-DMHJTJTCSA-N	MDZKJHQSJHYOHJ	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2C1	(4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	(4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;SCHEMBL15944399;CHEBI:181985;US11266632, Compound 2;BDBM540812;NCGC00385682-01;NCGC00385682-01_C30H48O4_(2alpha,3beta,5xi,9xi,18xi)-2,3-Dihydroxyolean-12-en-28-oic acid	472.35526	6.204400000000009	missing	nihnp	pluskal_nih_14P_A5_id
RYWDJUUPROVLNV-LXFHESFISA-N	RYWDJUUPROVLNV	COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C23)c1	COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1	NCGC00385679-01	NCGC00385679-01;NCGC00385679-01_C24H28O13_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]-	524.152991	-1.7181299999999975	both	nihnp	pluskal_nih_14P_A5_id
RHOKVADXUJGRSQ-HYUJTPQQSA-N	RHOKVADXUJGRSQ	COc1c2ccc(OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC(C)=O)c(OC)c2nc2c1cco2	COc1c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3OC(C)=O)c(OC)c2nc2c1cco2	Haplosidine	Haplosidine;NCGC00385678-01;115345-32-9;4,8-Dimethoxyfuro[2,3-b]quinoline-7-yl-2-O-acetyl-3-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranoside;NCGC00385678-01_C27H33NO14_4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl 2-O-acetyl-6-deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside	595.190105	-2.6445699999999954	both	nihnp	pluskal_nih_14P_A5_id
IDUNGWJLADYQNW-JSXUMIJBSA-N	IDUNGWJLADYQNW	CC1(CO)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1	NCGC00347541-02_C42H66O15_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi,18xi)-3-(beta-D-glucopyranuronosyloxy)-29-hydroxy-28-oxoolean-12-en-28-yl]-	NCGC00347541-02_C42H66O15_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi,18xi)-3-(beta-D-glucopyranuronosyloxy)-29-hydroxy-28-oxoolean-12-en-28-yl]-;NCGC00347541-02;(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;212055-71-5	810.440171	1.3810000000000024	negative	nihnp	pluskal_nih_14P_A5_id
TXIKNNOOLCGADE-UHFFFAOYSA-N	TXIKNNOOLCGADE	CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O	CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O	Zedoarondiol	Zedoarondiol;Isozedoarondiol;3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one;1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one;108887-68-9;CHEBI:183414;NCGC00385577-02;Octahydro-7-(1-methylethylidene)-1,4-dihydroxy-1,4-dimethylazulen-6(7H)-one;NCGC00385577-02_C15H24O3_6(1H)-Azulenone, octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-	252.172545	2.2139	missing	nihnp	pluskal_nih_14P_A6_id
RMMXLHZEVYNSJO-QYSJADTOSA-N	RMMXLHZEVYNSJO	CC(C)=CCCC(C)=CCOC1OC(CO)C(O)C(O)C1O	CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Geranyl beta-D-glucopyranoside	Geranyl beta-D-glucopyranoside;22850-13-1;Geranyl b-D-glucoside;(2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;geranyl beta-D-glucoside;geranyl glucoside;geraniol beta-d-glucopyranoside;SCHEMBL8424804;CHEBI:177422;DTXSID801316488;NCGC00385690-01;1-(beta-D-Glucopyranosyloxy)-3,7-dimethyl-2,6-octadiene;(2E)-3,7-Dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside;(2R,3R,4S,5S,6R)-2-(((E)-3,7-Dimethylocta-2,6-dien-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;NCGC00385690-01_C16H28O6_beta-D-Glucopyranoside, (2E)-3,7-dimethyl-2,6-octadien-1-yl	316.188589	0.4955999999999996	negative	nihnp	pluskal_nih_14P_A6_id
VADSVXSGIFBZLI-IBEHDNSVSA-N	VADSVXSGIFBZLI	C=CCc1cc(OC)c(OC2OC(CO)C(O)C(O)C2O)cc1	C=CCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Eugenyl glucoside	Eugenyl glucoside;18604-50-7;Citrusin C;TF6DX3Y0J8;CHEMBL463487;eugenol O-beta-d-glucopyranoside;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol;beta-D-Glucopyranoside, 2-methoxy-4-(2-propenyl)phenyl;UNII-TF6DX3Y0J8;eugenol beta-glucoside;EUGENYL GLUCOSIDE TH;eugenyl beta-D-glucopyranoside;SCHEMBL3613061;EUGENYL GLUCOSIDE [INCI];eugenyl-O-beta-D-glucopyranoside;DTXSID201318555;BDBM50379287;NCGC00385694-01;EUGENYL O-.BETA.-D-GLUCOPYRANOSIDE;EUGENYL .BETA.-D-GLUCOPYRANOSIDEPHENYL;Q27289939;GLUCOPYRANOSIDE, 4-ALLYL-2-METHOXYPHENYL, .BETA.-D-;.BETA.-D-GLUCOPYRANOSIDE, 2-METHOXY-4-(2-PROPENYL)PHENYL;NCGC00385694-01_C16H22O7_4-Allyl-2-methoxyphenyl beta-D-glucopyranoside	326.136553	-1.3771299999999989	negative	nihnp	pluskal_nih_14P_A6_id
OEWCQSJKSNWJTH-UHFFFAOYSA-N	OEWCQSJKSNWJTH	COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1	COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1	Dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate	Dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate;DTXSID10904207;CHEBI:183440;NCGC00380708-03;Dimethyl 2,4-bis(4-hydroxyphenyl)-1,3-cyclobutanedicarboxylate;1,3-DIMETHYL 2,4-BIS(4-HYDROXYPHENYL)CYCLOBUTANE-1,3-DICARBOXYLATE;2alpha,4beta-Bis(4-hydroxyphenyl)cyclobutane-1alpha,3beta-dicarboxylic acid dimethyl ester;NCGC00380708-03_C20H20O6_Dimethyl 2,4-bis(4-hydroxyphenyl)-1,3-cyclobutanedicarboxylate	356.125988	1.5229599999999996	negative	nihnp	pluskal_nih_14P_A6_id
PQYVXRPPFDHTSV-DUXRPXEISA-N	PQYVXRPPFDHTSV	O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NCGC00385695-01	NCGC00385695-01;NCGC00385695-01_C21H28O13_alpha-D-Glucopyranoside, beta-L-fructofuranosyl 6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-	488.152991	-3.942819999999998	both	nihnp	pluskal_nih_14P_A6_id
RYVGCUJETSKZDU-YQHZJLNZSA-N	RYVGCUJETSKZDU	COc1cc(C=CCOC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC1OC(CO)C(O)C(O)C1O	COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CHEMBL4874788	CHEMBL4874788;DTXSID501124179;C23H34O14;NCGC00385685-01;2,6-Dimethoxy-4-[(E)-3-(beta-D-glucopyranosyloxy)-1-propenyl]phenyl beta-D-glucopyranoside;(2E)-3-[4-(beta-D-Glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propen-1-yl beta-D-glucopyranoside;152686-85-6;NCGC00385685-01_C23H34O14_(2E)-3-[4-(beta-D-Glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propen-1-yl beta-D-glucopyranoside	534.194856	-4.72973999999999	both	nihnp	pluskal_nih_14P_A6_id
COUZJTKJINDPEN-UHFFFAOYSA-N	COUZJTKJINDPEN	CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12	CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12	CHEBI:181074	CHEBI:181074;NCGC00385693-01;3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid;NCGC00385693-01_C32H48O8_Propanedioic acid, mono[12-(acetyloxy)-4,4,8,10,14-pentamethyl-17-(tetrahydro-2-methyl-5-oxo-2-furanyl)gonan-3-yl] ester	560.334918	5.695300000000006	positive	nihnp	pluskal_nih_14P_A6_id
QCKCJABEPSOSMR-KTBDZVLRSA-N	QCKCJABEPSOSMR	C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(OC(=O)C(O)C(C)CC)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C	C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O[C@@H]6OC[C@H](OC(=O)C(O)C(C)CC)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C4CCC3(C)C1C2C	CHEBI:182814	CHEBI:182814;NCGC00385692-01;[(3S,4S,5R,6S)-4-hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-hydroxy-3-methylpentanoate;NCGC00385692-01_C44H68O14_3-Hydroxyspirosta-5,25(27)-dien-1-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-(2-hydroxy-3-methylpentanoyl)-alpha-L-arabinopyranoside	820.460907	2.8778000000000024	both	nihnp	pluskal_nih_14P_A6_id
ZRHLUTXOIYNCOW-BNCCVWRVSA-N	ZRHLUTXOIYNCOW	CC(CO)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)CC=C12	CC(CO)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)C/C=C/12	NCGC00385701-01	NCGC00385701-01;NCGC00385701-01_C20H34O4_(6Z)-1-(Hydroxymethyl)-7-(1-hydroxy-2-propanyl)-4,9a-dimethyl-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-3,4-diol	338.24571	2.1078	negative	nihnp	pluskal_nih_14P_A7_id
XZNRPOKZBBDTJP-YINQKSMFSA-N	XZNRPOKZBBDTJP	COc1c(OC)cc2c(c1)C1CC[N+]3([O-])CC=CC45CCC1C43N2C(=O)C5	COc1c(OC)cc2c(c1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5	CHEBI:182879	CHEBI:182879;NCGC00385706-01;(1R,5R,8S,16S,17S)-11,12-Dimethoxy-5-oxido-15-aza-5-azoniahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-one;NCGC00385706-01_C21H24N2O4_(1R,5R,8S,16S,17S)-11,12-Dimethoxy-5,15-diazahexacyclo[13.4.2.0~1,16~.0~5,16~.0~8,17~.0~9,14~]henicosa-2,9,11,13-tetraen-21-one 5-oxide	368.173607	1.55836	positive	nihnp	pluskal_nih_14P_A7_id
DADZWQMIHPKXIG-XAVYJVBDSA-N	DADZWQMIHPKXIG	CC(O)C=CC1(O)C(C)C(O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C	CC(O)/C=C/C1(O)C(C)C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	NCGC00385696-01	NCGC00385696-01;NCGC00385696-01_C19H34O9_2,4-Dihydroxy-4-[(1E)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethylcyclohexyl beta-D-glucopyranoside	406.220283	-1.7334999999999985	negative	nihnp	pluskal_nih_14P_A7_id
UQUYXFBISSCISA-BUHFOSPRSA-N	UQUYXFBISSCISA	CCC(C)=CC(=O)OC1C(OC2(C)CCC3C(C4C(C)CCC42)C3(C)C)OC(C)C(O)C1O	CC/C(C)=C/C(=O)OC1C(OC2(C)CCC3C(C4C(C)CCC42)C3(C)C)OC(C)C(O)C1O	CHEBI:182833	CHEBI:182833;NCGC00385264-02;[4,5-dihydroxy-6-methyl-2-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]oxan-3-yl] (E)-3-methylpent-2-enoate;NCGC00385264-02_C27H44O6_1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-yl 6-deoxy-2-O-[(2E)-3-methyl-2-pentenoyl]-beta-L-galactopyranoside	464.313789	4.224700000000006	both	nihnp	pluskal_nih_14P_A7_id
IAWGZKRQDHPFCZ-UHFFFAOYSA-N	IAWGZKRQDHPFCZ	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O	alpha-Boswellic acid acetate	alpha-Boswellic acid acetate;3-O-Acetyl-alpha-boswellic acid;SCHEMBL20640288;CHEBI:181966;NCGC00385700-01;3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid;FT-0775900;NCGC00385700-01_C32H50O4_3-Acetoxyolean-12-en-23-oic acid	498.37091	7.804400000000009	negative	nihnp	pluskal_nih_14P_A7_id
JGIDWVXVJZHWBH-VIDKYGHPSA-N	JGIDWVXVJZHWBH	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	NCGC00385704-01	NCGC00385704-01;NCGC00385704-01_C35H54O13_Card-20(22)-enolide, 3-[(6-deoxy-2-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-14-hydroxy-, (3beta,9xi)-	682.356442	0.2803000000000031	both	nihnp	pluskal_nih_14P_A7_id
IWLKKMZNFBKYCF-ZVJOEZINSA-N	IWLKKMZNFBKYCF	CCC(C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C	CCC(C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(C)=O)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O	NCGC00385705-01	NCGC00385705-01;NCGC00385705-01_C43H68O14_(3beta,5xi,9xi,16beta,18xi,21beta,22alpha)-28-Acetoxy-16,22,23-trihydroxy-21-[(2-methylbutanoyl)oxy]olean-12-en-3-yl beta-D-glucopyranosiduronic acid	808.460907	3.1104000000000034	both	nihnp	pluskal_nih_14P_A7_id
YFTXKZMMMCWVPM-UHFFFAOYSA-N	YFTXKZMMMCWVPM	CC1OC(OC2C(C)OC(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(O)C(OC9OC(C)C(O)C(O)C9O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(C)OC(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(O)C(OC9OC(C)C(O)C(O)C9O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O	NCGC00385699-01	NCGC00385699-01;NCGC00385699-01_C66H106O32_6-Deoxy-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranuronosyl]oxy}-24-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	1410.666721	-4.2394	both	nihnp	pluskal_nih_14P_A7_id
XMPDAVDYIOMTLX-BPLDGKMQSA-N	XMPDAVDYIOMTLX	C=C1C(=O)OC2C3=C(C)CCCC3(C)CCC12O	C=C1C(=O)O[C@@H]2C3=C(C)CCC[C@]3(C)CC[C@@]12O	MEGxp0_001485	MEGxp0_001485;ACon0_000567;NCGC00385722-01;(3aR,5aR,9bR)-3a-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one;NCGC00385722-01_C15H20O3_Naphtho[1,2-b]furan-2(3H)-one, 3a,4,5,5a,6,7,8,9b-octahydro-3a-hydroxy-5a,9-dimethyl-3-methylene-, (3aR,5aR,9bR)-	248.141244	2.4996000000000014	missing	nihnp	pluskal_nih_14P_A8_id
MSLXIYYWGHOJNU-OURDPRNRSA-N	MSLXIYYWGHOJNU	CC(=CC(=O)O)CCC1=C(C)C(=O)CC2C(C)(C)CCCC12C	CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O	NCGC00385724-01	NCGC00385724-01;NCGC00385724-01_C20H30O3_(2E)-3-Methyl-5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid	318.219495	4.919400000000004	negative	nihnp	pluskal_nih_14P_A8_id
SORYERHBQFTRIK-AMVXUGKJSA-N	SORYERHBQFTRIK	C=C1C(=O)OC2C=C(C)CCC=C(C(=O)O)CCC=C(C)CCC12	C=C1C(=O)OC2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CCC12	MEGxp0_001487	MEGxp0_001487;ACon1_000210;NCGC00385723-01;BRD-A20140926-001-01-6;NCGC00385723-01_C20H26O4_(6E,10Z,14E)-6,14-Dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid	330.183109	4.342000000000003	negative	nihnp	pluskal_nih_14P_A8_id
AYCHHMYWQIVWMV-HTEJKWGNSA-N	AYCHHMYWQIVWMV	CCC(C)C=C(C)C=CC1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1	CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1	NCGC00385714-01	NCGC00385714-01;NCGC00385714-01_C21H28O5_3-[(1E,3E)-3,5-Dimethyl-1,3-heptadien-1-yl]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetate	360.193674	3.257100000000002	positive	nihnp	pluskal_nih_14P_A8_id
PWTXXQSNNLWPHH-UHFFFAOYSA-N	PWTXXQSNNLWPHH	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(c4cocc4)OC(=O)C4OC432)C12CCC(=O)OC2	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(c4cocc4)OC(=O)C4OC432)C12CCC(=O)OC2	NCGC00385719-01	NCGC00385719-01;NCGC00385719-01_C26H32O8_3-(3-Furyl)-7-(2-hydroxy-2-propanyl)-3a,9a-dimethylhexahydro-3H,4'H-spiro[benzo[f]oxireno[d]isochromene-6,3'-pyran]-1,6',9(3aH,5'H,10aH)-trione	472.209718	3.0662900000000013	missing	nihnp	pluskal_nih_14P_A8_id
BVJTWZUQDZHHBX-RMDPWNHYSA-N	BVJTWZUQDZHHBX	COC1C=C(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(OC(C)=O)C32C)C(=O)O1	COC1C=C([C@@H]2CC=C3[C@@]4(C)C(CC[C@]32C)[C@@]2(C)C=CC(=O)C(C)(C)C2C[C@H]4OC(C)=O)C(=O)O1	NCGC00385718-01	NCGC00385718-01;NCGC00385718-01_C29H38O6_(7alpha,9xi,13alpha,17alpha)-17-(5-Methoxy-2-oxo-2,5-dihydro-3-furanyl)-4,4,8-trimethyl-3-oxoandrosta-1,14-dien-7-yl acetate	482.266839	4.934000000000005	missing	nihnp	pluskal_nih_14P_A8_id
KWJHGUHLTYVPID-SAAFGJJISA-N	KWJHGUHLTYVPID	CC(=CCO)CCC=C(C)C(=O)OC1C(OC2OC=C(C(=O)O)C3CCC(C)(O)C23)OC(CO)C(O)C1O	C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O	NCGC00385720-01	NCGC00385720-01;NCGC00385720-01_C26H38O12_7-Hydroxy-1-({2-O-[(2E,6E)-8-hydroxy-2,6-dimethyl-2,6-octadienoyl]-beta-D-glucopyranosyl}oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	542.236327	0.1209000000000007	both	nihnp	pluskal_nih_14P_A8_id
CBJQFIAJZLMMPW-CGQFJPMCSA-N	CBJQFIAJZLMMPW	CC(=CCCC(C)CCO)C(=O)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3CCC(C)(O)C23)C1O	C/C(=C\CCC(C)CCO)C(=O)O[C@@H]1[C@@H](O)[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@H]1O	NCGC00385717-01	NCGC00385717-01;NCGC00385717-01_C26H40O12_7-Hydroxy-1-({3-O-[(2E)-8-hydroxy-2,6-dimethyl-2-octenoyl]-beta-D-glucopyranosyl}oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	544.251977	0.2008000000000017	positive	nihnp	pluskal_nih_14P_A8_id
SKLVDHKDDUKBHT-BNJDSQILSA-N	SKLVDHKDDUKBHT	CC1=CCC(C)(C)C=CCC(C(=O)O)=CCC1	C/C1=C\CC(C)(C)/C=C/C/C(C(=O)O)=C/CC1	MEGxp0_001583	MEGxp0_001583;NCGC00385725-01;NCGC00385725-01_C15H22O2_1,5,9-Cycloundecatriene-1-carboxylic acid, 5,8,8-trimethyl-, (1Z,5E,9E)-	234.16198	4.100100000000003	missing	nihnp	pluskal_nih_14P_A9_id
ZDLZDPFUIWTENT-RKQHYHRCSA-N	ZDLZDPFUIWTENT	COc1c(OC)cc(OC2OC(CO)C(O)C(O)C2O)cc1	COc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	3,4-Dimethoxyphenyl beta-D-glucoside	3,4-Dimethoxyphenyl beta-D-glucoside;84812-00-0;(2S,3R,4S,5S,6R)-2-(3,4-DIMETHOXYPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL;3,4-dimethoxyphenyl-beta-d-glucopyranoside;BS-1;SCHEMBL3353611;CHEMBL2332682;NCGC00385732-01;3,4-Dimethoxyphenyl-O--D-glucopyranoside;NCGC00385732-01_C14H20O8_beta-D-Glucopyranoside, 3,4-dimethoxyphenyl	316.115818	-2.5047299999999977	negative	nihnp	pluskal_nih_14P_A9_id
ONUWJUACWORIMJ-NWQIESHVSA-N	ONUWJUACWORIMJ	OCC1OC(OCc2ccccc2)C(OC2OCC(O)C(O)C2O)C(O)C1O	OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	NCGC00385728-01	NCGC00385728-01;Benzyl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside;NCGC00385728-01_C18H26O10_Benzyl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	402.152597	-2.5883099999999977	negative	nihnp	pluskal_nih_14P_A9_id
YOTCKRFNSMJTGD-QVRXPVSFSA-N	YOTCKRFNSMJTGD	COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5cocc5)C4(C)CCC3C1(C)C2=O	COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)C2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O	NCGC00385726-01	NCGC00385726-01;NCGC00385726-01_C29H36O8_Methyl [(1R,5R,6R,13R,14R,16S)-14-acetoxy-6-(3-furyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0~2,11~.0~5,10~]heptadec-10-en-16-yl]acetate	512.241018	4.671890000000005	missing	nihnp	pluskal_nih_14P_A9_id
OTIOLMDUPDTDHA-ALMXKVGNSA-N	OTIOLMDUPDTDHA	COC(=O)CC1C(C)(C)C(OC(=O)C(C)C)C2CC3=C4CC(=O)OC(c5cocc5)C4(C)CCC3C1(C)C2=O	COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)C2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O	NCGC00385727-01	NCGC00385727-01;NCGC00385727-01_C31H40O8_(1R,5R,6R,13R,14R,16S)-6-(3-Furyl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0~2,11~.0~5,10~]heptadec-10-en-14-yl 2-methylpropanoate	540.272318	5.3079900000000055	positive	nihnp	pluskal_nih_14P_A9_id
WGFGSGMOAHUFDZ-JXKRDNPHSA-N	WGFGSGMOAHUFDZ	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	NCGC00385731-01	NCGC00385731-01;NCGC00385731-01_C46H74O17_(3beta,5xi,9xi,16alpha)-3-{[alpha-L-Arabinopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy}-16-hydroxyolean-12-en-28-oic acid	898.492601	0.9552000000000048	both	nihnp	pluskal_nih_14P_A9_id
FCEXYTCUWAIJHN-VTWXIJDKSA-N	FCEXYTCUWAIJHN	CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(O)C(C)(CO)C8C(O)CC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O	NCGC00385729-01	NCGC00385729-01;NCGC00385729-01_C52H84O22_6-Deoxy-alpha-D-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2alpha,3alpha,5xi,6beta,9xi)-2,3,6,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose	1060.545424	-1.7878999999999896	both	nihnp	pluskal_nih_14P_A9_id
KYRFLECDBCSAMY-VVEOGCPPSA-N	KYRFLECDBCSAMY	C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C	C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C	NCGC00385730-01	NCGC00385730-01;NCGC00385730-01_C67H106O28_	1358.687063	-0.5428999999999897	both	nihnp	pluskal_nih_14P_A9_id
GUVJPXABQYFWPD-GSZDNMEJSA-N	GUVJPXABQYFWPD	CC(=O)C=CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C	CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)C2C(C)(C)CCC[C@@]21C	Sterebin A - Stevia rebaudiana	Sterebin A - Stevia rebaudiana;Sterebin A;(E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one;107647-14-3;NCGC00385733-01;XS170488;NCGC00385733-01_C18H30O4_(3E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-Trihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-buten-2-one	310.214409	2.0668	negative	nihnp	pluskal_nih_14P_A10_id
UNORIIWPFZFSEC-UHFFFAOYSA-N	UNORIIWPFZFSEC	C=CC(C)(O)C1CC2C3(C)CCCC(C)(C)C3C(O)C(O)C2(C)O1	C=CC(C)(O)C1CC2C3(C)CCCC(C)(C)C3C(O)C(O)C2(C)O1	2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol	2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol;CHEBI:182093;NCGC00385734-01;2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzouran-4,5-diol;NCGC00385734-01_C20H34O4_2-(2-Hydroxy-3-buten-2-yl)-3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]furan-4,5-diol	338.24571	2.6552000000000007	positive	nihnp	pluskal_nih_14P_A10_id
INSAQPSCUXYJAY-ZHZXCYKASA-N	INSAQPSCUXYJAY	COC(=O)c1cc(OC)c(OC2OC(CO)C(O)C(O)C2O)cc1	COC(=O)c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Methyl vanillate glucoside	Methyl vanillate glucoside;72500-11-9;Methylvanillateglucoside;SCHEMBL19798066;NCGC00385741-01;methyl-4-(beta-d-glucopyranosyloxy)-3-methoxybenzoate;3-Methoxy-4-(beta-D-glucopyranosyloxy)benzoic acid methyl ester;NCGC00385741-01_C15H20O9_Benzoic acid, 4-(beta-D-glucopyranosyloxy)-3-methoxy-, methyl ester	344.110732	-2.319029999999998	negative	nihnp	pluskal_nih_14P_A10_id
PCPOJCNRMQVMOI-UHFFFAOYSA-N	PCPOJCNRMQVMOI	CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C=O)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C=O)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	NCGC00385736-01	NCGC00385736-01;NCGC00385736-01_C42H64O16_	824.419436	1.1241000000000043	both	nihnp	pluskal_nih_14P_A10_id
VQJMXGXETFHHGG-FWSOMWAYSA-N	VQJMXGXETFHHGG	CC=C(C)C(=O)OC1C2C3(C)CCC(OC4CC(OC)C(OC5OC(C)C(O)C(OC)C5O)C(C)O4)CC3CCC23OC32CCC(C(C)=O)C2(C)C1OC(=O)C(C)=CC	C/C=C(\C)C(=O)OC1C2C3(C)CCC(OC4CC(OC)C(OC5OC(C)C(O)C(OC)C5O)C(C)O4)CC3CCC23OC32CCC(C(C)=O)C2(C)C1OC(=O)/C(C)=C/C	NCGC00385735-01	NCGC00385735-01;NCGC00385735-01_C45H68O14_	832.460907	4.887400000000005	positive	nihnp	pluskal_nih_14P_A10_id
GEXPREATDMYGJF-UHFFFAOYSA-N	GEXPREATDMYGJF	CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	NCGC00385737-01	NCGC00385737-01;NCGC00385737-01_C46H74O17_	898.492601	0.389500000000005	both	nihnp	pluskal_nih_14P_A10_id
JCHUCLMYSKXMOY-SACAHBDCSA-N	JCHUCLMYSKXMOY	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C(=O)O)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C(=O)O)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385739-01	NCGC00385739-01;NCGC00385739-01_C48H76O20_(3beta,5xi,9xi,22beta)-22,24,29-Trihydroxy-29-oxoolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid	972.492995	-0.2306999999999923	both	nihnp	pluskal_nih_14P_A10_id
DBBUWABNIAWDBM-MZVSTLSMSA-N	DBBUWABNIAWDBM	CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(OC8OC(CO)C(O)C(O)C8O)C(C)(C(=O)O)C7CCC6(C)C4(C)CC5)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O	NCGC00385738-01	NCGC00385738-01;NCGC00385738-01_C60H96O30_6-Deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->2)]-1-O-[(2beta,3beta,5xi,9xi)-3-(beta-D-glucopyranosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-glucopyranose	1296.598642	-5.147999999999998	both	nihnp	pluskal_nih_14P_A10_id
XUGOJFTWXOCTSX-JHINHIHGSA-N	XUGOJFTWXOCTSX	C=C1CCc2c(c(C)co2)C2C1C13OC1(CC(C)C3OC(C)=O)C1OC21C	C=C1CCc2c(c(C)co2)[C@H]2[C@H]1[C@@]13O[C@@]1(C[C@@H](C)[C@H]3OC(C)=O)[C@H]1O[C@@]21C	NCGC00385754-01	NCGC00385754-01;NCGC00385754-01_C22H26O5_(1S,2S,4S,5R,14R,15S,16R,17R)-4,7,17-Trimethyl-13-methylene-3,9,19-trioxahexacyclo[13.3.1.0~1,15~.0~2,4~.0~5,14~.0~6,10~]nonadeca-6(10),7-dien-16-yl acetate	370.178024	3.2764900000000017	missing	nihnp	pluskal_nih_14P_A11_id
SFIVNCSFGSWUOR-QFTHSCRLSA-N	SFIVNCSFGSWUOR	CC(=O)OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C	CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C	NCGC00385742-01	NCGC00385742-01;NCGC00385742-01_C32H50O5_(2alpha,3beta,5xi,9xi,18xi)-3-Acetoxy-2-hydroxyolean-12-en-28-oic acid	514.365825	6.775200000000008	negative	nihnp	pluskal_nih_14P_A11_id
SLLMHUNWRZOHCM-QFTHSCRLSA-N	SLLMHUNWRZOHCM	CC(=O)OC1CC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C(C)(C)C1O	CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C(C)(C)[C@H]1O	NCGC00385744-01	NCGC00385744-01;NCGC00385744-01_C32H50O5_(2alpha,3beta,5xi,9xi,18xi)-2-Acetoxy-3-hydroxyolean-12-en-28-oic acid	514.365825	6.775200000000008	negative	nihnp	pluskal_nih_14P_A11_id
JUTSMXHGEKYOLZ-FVIPGMCLSA-N	JUTSMXHGEKYOLZ	CC(=O)OC1C(O)C(C)=CC2C(OC(=O)c3ccccc3)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C1OC(C)=O	CC(=O)OC1C(O)/C(C)=C\C2C(OC(=O)c3ccccc3)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C1OC(C)=O	NCGC00385757-01_C35H46O11_3aH-Cyclopentacyclododecene-1,3a,4,9,10,11-hexol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 3a,4,9,10-tetraacetate 1-benzoate, (6E,12Z)-	NCGC00385757-01_C35H46O11_3aH-Cyclopentacyclododecene-1,3a,4,9,10,11-hexol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 3a,4,9,10-tetraacetate 1-benzoate, (6E,12Z)-	642.304012	4.449590000000004	positive	nihnp	pluskal_nih_14P_A11_id
ITYAEKHTQKSNBZ-UHFFFAOYSA-N	ITYAEKHTQKSNBZ	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	NCGC00385745-01	NCGC00385745-01;NCGC00385745-01_C38H58O14_(3beta,5beta,16beta)-16-Acetoxy-3-{[2,6-dideoxy-4-O-(beta-D-glucopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide	738.382657	1.505200000000002	both	nihnp	pluskal_nih_14P_A11_id
BVALVRBXQYLPOW-UHFFFAOYSA-N	BVALVRBXQYLPOW	CC1CC(O)C2(OC1=O)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	CC1CC(O)C2(OC1=O)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	NCGC00385755-01	NCGC00385755-01;NCGC00385755-01_C39H62O15_(3beta,5alpha,15alpha,22xi,23S,25R)-15,23-Dihydroxy-26-oxospirostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	770.408871	-0.0619999999999949	both	nihnp	pluskal_nih_14P_A11_id
QMTVSBYGSSFPPX-TZKWFAPYSA-N	QMTVSBYGSSFPPX	CC1OC(OC2C(CO)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385746-01_C59H96O25_beta-D-Glucopyranose, 4-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(3beta,5xi,9xi)-3-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy]-28-oxoolean-12-en-28-yl]-	NCGC00385746-01_C59H96O25_beta-D-Glucopyranose, 4-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(3beta,5xi,9xi)-3-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy]-28-oxoolean-12-en-28-yl]-;CHEBI:182928;NCGC00385746-01;89412-81-7	1204.624069	-1.5167999999999888	both	nihnp	pluskal_nih_14P_A11_id
USYFGIHTVDRWHW-LIDOZGFGSA-N	USYFGIHTVDRWHW	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(OC2OCC(O)(CO)C2O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	Astersaponin B	Astersaponin B;125127-15-3;NCGC00385743-01;NCGC00385743-01_C67H108O33_beta-D-Xylopyranose, O-beta-D-xylopyranosyl-(1->3)-O-alpha-L-arabinopyranosyl-(1->4)-O-6-deoxy-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi,16alpha)-3-[(6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-28-yl]-	1440.677286	-5.367200000000001	negative	nihnp	pluskal_nih_14P_A11_id
DNAMQWAMMWRLBC-ZYJPSCNZSA-N	DNAMQWAMMWRLBC	CC(C)(O)c1cc2c(cc1)C1(C)CCCC(C)(CO)C1CC2=O	CC(C)(O)c1cc2c(cc1)[C@@]1(C)CCC[C@@](C)(CO)C1CC2=O	15,18-Dihydroxyabieta-8,11,13-trien-7-one	15,18-Dihydroxyabieta-8,11,13-trien-7-one;213329-45-4;NCGC00385771-01;NCGC00385771-01_C20H28O3_(5xi)-15,18-Dihydroxyabieta-8,11,13-trien-7-one	316.203845	3.3926700000000025	missing	nihnp	pluskal_nih_14P_A12_id
KEOQVSSHVYLFJO-BSULOXNCSA-N	KEOQVSSHVYLFJO	CC=Cc1cc(OC)c(OC2OC(CO)C(O)C(O)C2O)cc1	C/C=C/c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	beta-D-Glucosylisoeugenol	beta-D-Glucosylisoeugenol;NCGC00385761-01;2-Methoxy-4-(1-propenyl)phenyl beta-D-glucopyranoside;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxane-3,4,5-triol;120442-72-0;NCGC00385761-01_C16H22O7_beta-D-Glucopyranoside, 2-methoxy-4-[(1E)-1-propen-1-yl]phenyl	326.136553	-1.0725299999999998	missing	nihnp	pluskal_nih_14P_A12_id
JWRQVQWBNRGGPK-PMQCXRHVSA-N	JWRQVQWBNRGGPK	COc1c(O)ccc(C=CC(=O)OC2OC(CO)C(O)C(O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	1-O-feruloyl-beta-D-glucose	1-O-feruloyl-beta-D-glucose;7196-71-6;1-Feruloyl-D-glucose;CHEBI:81321;Ferulic acid acyl-|A-D-glucoside;Ferulic Acid Acyl-beta-D-glucoside;trans-p-feruloyl-beta-D-glucopyranoside;1-[3-(4-Hydroxy-3-Methoxyphenyl)-2-propenoate] beta-D-Glucopyranose;(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl 3-(4-hydroxy-3-methoxyphenyl)acrylate;1-O-feruloyl-beta-glucose;Ferulic acid 7-O-glucoside;1-O-feruloyl-beta-D-glucoside;CHEMBL1778418;SCHEMBL20944781;DTXSID501289981;1-O-(E)-feruloyl-beta-D-glucose;HY-N7715;1-O-[(E)-feruloyl]-beta-D-glucose;trans-p-Feruloyl beta-D-glucopyranoside;(E)-1-O-feruloyl-beta-D-glucopyranose;ferulic acid beta-D-glucopyranosyl ester;NCGC00385766-01;1-O-(E)-p-feruloyl-beta-D-glucopyranose;AS-78421;1-O-trans-feruloyl-beta-D-glucopyranoside;CS-0135611;C17759;D93553;Q27155259;(E)-4'-hydroxy-3'-methoxycinnamoyl-beta-D-glucopyranose;3-(4-Hydroxy-3-methoxyphenyl)acryloyl beta-D-glucopyranoside;1-[3-(4-Hydroxy-3-Methoxyphenyl)-2-propenoate] ss-D-Glucopyranose;1-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;64625-37-2;NCGC00385766-01_C16H20O9_1-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-beta-D-glucopyranose	356.110732	-2.2224299999999992	missing	nihnp	pluskal_nih_14P_A12_id
ZQENWRDSPSBPLG-UHFFFAOYSA-N	ZQENWRDSPSBPLG	CC1(C)CC2=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C(O)C1	CC1(C)CC2=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C(O)C1	NCGC00385764-01	NCGC00385764-01;NCGC00385764-01_C30H48O2_Oleana-11,13(18)-diene-3,22-diol	440.365431	7.05980000000001	missing	nihnp	pluskal_nih_14P_A12_id
ICIIUZVGRRIKHJ-WQVHESQHSA-N	ICIIUZVGRRIKHJ	CC=C(C)C(=O)OC1CC2(COC(C)=O)OC2C=CC2(C)OC2C2OC(=O)C(COC(C)=O)=C12	C/C=C(\C)C(=O)OC1C[C@@]2(COC(C)=O)O[C@H]2/C=C\[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	NCGC00385776-01	NCGC00385776-01;NCGC00385776-01_C24H28O10_2-Butenoic acid, 2-methyl-, (1aR,1bS,7aS,8Z,9aR)-4,6a-bis[(acetyloxy)methyl]-1a,1b,3,5,6,6a,7a,9a-octahydro-9a-methyl-3-oxobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-5-yl ester, (2E)-	476.168247	1.4675999999999996	positive	nihnp	pluskal_nih_14P_A12_id
JJAOJCWRYCOSGH-UHFFFAOYSA-N	JJAOJCWRYCOSGH	CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CC(=O)CC2(C)C23CCC(C)(C2)C(O)CC13	CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CC(=O)CC2(C)C23CCC(C)(C2)C(O)CC13	NCGC00385762-01	NCGC00385762-01;NCGC00385762-01_C29H38O6_9,11a-Methano-11aH-cyclohepta[a]naphthalen-2(1H)-one, 6-(acetyloxy)-5-(benzoyloxy)dodecahydro-8-hydroxy-4,4,9,11b-tetramethyl-	482.266839	4.6715900000000055	positive	nihnp	pluskal_nih_14P_A12_id
FFYPJOJFUJFYAT-AATRIKPKSA-N	FFYPJOJFUJFYAT	CC1=CC(=O)CC(C)(C)C1C=CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	Eriojaposide A	Eriojaposide A;CHEBI:168653;NCGC00385774-01;3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one;3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one;NCGC00385774-01_C24H38O11_(3E)-4-(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)-3-buten-2-yl 6-O-pentopyranosylhexopyranoside	502.241412	-1.2275999999999971	positive	nihnp	pluskal_nih_14P_A12_id
NPSYWDNXSMBWKP-RODRUXPLSA-N	NPSYWDNXSMBWKP	COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(OC2OC(CO)C(O)C(O)C2O)c1OC	COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC	NCGC00385775-01	NCGC00385775-01;NCGC00385775-01_C27H36O10_11,17-Dihydroxy-3,4-dimethoxytricyclo[12.3.1.1~2,6~]nonadeca-1(18),2(19),3,5,14,16-hexaen-5-yl beta-D-glucopyranoside	520.230847	-1.064079999999998	positive	nihnp	pluskal_nih_14P_A12_id
ASUTZQLVASHGKV-JDFRZJQESA-N	ASUTZQLVASHGKV	COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1	COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1	galanthamine	galanthamine;Galantamine;357-70-0;(-)-Galanthamine;Lycoremin;Lycoremine;Jilkon;(-)-Galantamine;Razadyne;(+/-)-Galantamine;Razadyne ER;Bodamine;(+/-)-Galanthamine;Galantamina;Reminyl (TN);Galantamine, (+/-)-;Galanthamine, (+/-)-;CHEMBL659;0D3Q044KCA;Galanthaminum;CHEBI:42944;1T835Z585R;NSC-100058;(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro(3a,3,2-ef)(2)benzazepin-6-ol;23173-12-8;Galantaminum;Galantaminum [INN-Latin];GNT;Galantamina [INN-Spanish];(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6,8,10(17),15-tetraen-14-ol;(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(4aS,6R,8aS)-3-Methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol;(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol;6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,6S,8aR)-rel-;6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-;6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-;NSC 100058;BRN 0093736;HSDB 7361;Galantamine (USAN/INN);UNII-0D3Q044KCA;Galantamine [USAN:INN:BAN];SR-05000001783;1qti;Galanthamine, 12;Spectrum_001271;1dx6;GALANTAMINE [MI];Prestwick0_000588;Prestwick1_000588;Prestwick2_000588;Prestwick3_000588;Spectrum3_001738;Spectrum4_000839;Spectrum5_001673;GALANTAMINE [INN];GALANTAMINE [HSDB];GALANTAMINE [USAN];Probes1_000055;Probes2_000395;GALANTAMINE [VANDF];SCHEMBL2577;BSPBio_000436;BSPBio_003416;GALANTAMINE [WHO-DD];KBioGR_001417;KBioSS_001751;4-27-00-02184 (Beilstein Handbook Reference);BIDD:GT0517;DivK1c_000590;SPBio_002655;BPBio1_000480;GTPL6693;SCHEMBL3293474;UNII-1T835Z585R;ASUTZQLVASHGKV-JDFRZJQESA-;BDBM10404;KBio1_000590;KBio2_001751;KBio2_004319;KBio2_006887;KBio3_002636;NINDS_000590;HMS2089H03;HMS3885C10;Pharmakon1600-01501202;MFCD00867189;NSC759861;s3866;AKOS015965330;AM62710;CCG-212961;CS-1217;DB00674;NSC-759861;SDCCGMLS-0066737.P001;IDI1_000590;SMP1_000131;NCGC00017256-05;NCGC00017256-11;NCGC00017256-17;NCGC00024731-02;(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofurol[3a,3,2,-ef][2]benzazepin-6-ol;AC-20240;AC-34328;AS-56354;HY-76299;SBI-0051689.P002;C08526;D04292;EN300-708805;AB00053614-09;AB00053614_10;Q412690;SR-05000001783-4;BRD-K49481516-004-03-5;BRD-K49481516-004-04-3;BRD-K49481516-004-09-2;(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol;(4aS,6R,8aS)-3-methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol;1008759-59-8;6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4A.ALPHA.,6.BETA.,8AR*)-;6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aalpha,6beta,8ar*)-;6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4AS,6R,8AS);NCGC00017256-11_C17H21NO3_6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-	287.152144	0.81606	positive	nihnp	pluskal_nih_14P_C2_id
GOGZROZDRLVTLW-UHFFFAOYSA-N	GOGZROZDRLVTLW	C=C1CCC2C(C(C)(C)O)CCC2(C)CC(O)C(=C)CCC1O	C=C1CCC2C(C(C)(C)O)CCC2(C)CC(O)C(=C)CCC1O	DTXSID901334849	DTXSID901334849;NCGC00347660-02;1-(2-Hydroxypropan-2-yl)-3a-methyl-6,10-bis(methylene)tetradecahydrocyclopenta[11]annulene-5,9-diol;1246094-62-1;NCGC00347660-02_C20H34O3_1-(2-Hydroxy-2-propanyl)-3a-methyl-6,10-bis(methylene)tetradecahydrocyclopenta[11]annulene-5,9-diol	322.250795	3.588100000000003	missing	nihnp	pluskal_nih_14P_C2_id
BQIVXBUAUNSLAJ-UHFFFAOYSA-N	BQIVXBUAUNSLAJ	CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C	CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C	Clusiacyclol A	Clusiacyclol A;MEGxp0_001296;ACon0_000547;DTXSID10904843;NCGC00347642-03;Clusiacyclol A, >=95% (LC/MS-ELSD);NCGC00347642-02!;(3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl)-phenylmethanone;163597-69-1;NCGC00347642-03_C23H24O4_(6,8-Dihydroxy-1,1,3a-trimethyl-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-7-yl)(phenyl)methanone	364.167459	3.078140000000002	both	nihnp	pluskal_nih_14P_C2_id
RAGZUCNPTLULOL-KJJWLSQTSA-N	RAGZUCNPTLULOL	COc1c(O)ccc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)c1	3-O-Feruloylquinic acid	3-O-Feruloylquinic acid;3-O-feruloyl-D-quinic acid;62929-69-5;CHEBI:86388;3-Feruloylquinic acid;5-O-Feruloylquinic acid;C02572;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid;3-O-(E)-Feruloylquinic acid;5-O-(E)-Feruloylquinic Acid;1899-29-2;3-Ferulylquinic acid;SureCN10307370;CHEMBL3526659;SCHEMBL10307370;MolPort-001-740-183;DTXSID201310632;NCGC00385499-01;NP-000031;Q27159124;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexanecarboxylic acid;(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid;1,4alpha,5alpha-Trihydroxy-3beta-(3-methoxy-4-hydroxycinnamoyloxy)cyclohexane-1beta-carboxylic acid;NCGC00385499-01_C17H20O9_(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid	368.110732	-1.3224299999999998	negative	nihnp	pluskal_nih_14P_C2_id
IEBFEMIXXHIISM-RJSCAXEBSA-N	IEBFEMIXXHIISM	OCC1OC(OCC2OC(OCC=Cc3ccccc3)C(O)C(O)C2O)C(O)C1O	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	NCGC00385503-01	NCGC00385503-01;(2R,3S,4S,5R,6R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol;NCGC00385503-01_C20H28O10_(2E)-3-Phenyl-2-propen-1-yl 6-O-beta-D-arabinofuranosyl-beta-D-glucopyranoside	428.168247	-2.075109999999998	both	nihnp	pluskal_nih_14P_C2_id
CNIWQELMLPUFOS-NVSXQWMQSA-N	CNIWQELMLPUFOS	CC(=O)OCC12C(OC(C)=O)CC(C)C(C)(C3CC4C=COC4O3)C1CCCC21CO1	CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1	Clerodin	Clerodin;CHEBI:67461;464-71-1;CHEMBL2269422;SCHEMBL21646206;DTXSID40963564;Clerodin, >=90% (LC/MS-ELSD);NCGC00347625-02;[(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate;C09075;Q27104944;[8-(Acetyloxy)-5,6-dimethyl-5-(2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl)octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl]methyl acetate;{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate;NCGC00347625-02_C24H34O7_{(1R,4aR,5S,6R,8S,8aR)-8-Acetoxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate	434.230453	3.3579000000000025	missing	nihnp	pluskal_nih_14P_C2_id
WYZSLJFHERMCAN-VQXMZCCPSA-N	WYZSLJFHERMCAN	CC(C)CC(=O)OCC1OC(COC(=O)CC(C)C)(OC2OC(CO)C(O)C(O)C2OC(=O)CC(C)C)C(OC(=O)CC(C)C)C1O	CC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1O	NCGC00385500-01	NCGC00385500-01;1-O,3-O,6-O-Triisovaleryl-beta-D-fructofuranosyl 2-O-isovaleryl-alpha-D-glucopyranoside;NCGC00385500-01_C32H54O15_1,3,6-Tris-O-(3-methylbutanoyl)-beta-D-fructofuranosyl 2-O-(3-methylbutanoyl)-alpha-D-glucopyranoside	678.346271	0.992400000000004	both	nihnp	pluskal_nih_14P_C2_id
UJQFPCFWOKPURJ-AWNIVKPZSA-N	UJQFPCFWOKPURJ	COc1c(O)c(OC)c2c(c1)C=C1C(=O)OCC3OC(CO)(OC4OC(COC(=O)C=Cc5ccc(OC6OC(C)C(O)C(O)C6O)cc5)C(O)C(O)C4O)C(O)C3OC(=O)C1C2c1ccc(O)cc1	COc1c(O)c(OC)c2c(c1)C=C1C(=O)OCC3OC(CO)(OC4OC(COC(=O)/C=C/c5ccc(OC6OC(C)C(O)C(O)C6O)cc5)C(O)C(O)C4O)C(O)C3OC(=O)C1C2c1ccc(O)cc1	NCGC00385495-01	NCGC00385495-01;NCGC00385495-01_C47H52O23_2H-Furo[3,2-b]naphtho[2,3-g][1,5]dioxonin-5,12-dione, 2-[[6-O-[(2E)-3-[4-[(6-deoxyhexopyranosyl)oxy]phenyl]-1-oxo-2-propen-1-yl]hexopyranosyl]oxy]-3,3a,5a,6,14,14a-hexahydro-3,8-dihydroxy-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-7,9-dimethoxy-	984.289938	-4.066789999999982	negative	nihnp	pluskal_nih_14P_C2_id
OWCRARVHWCCRAG-UHFFFAOYSA-N	OWCRARVHWCCRAG	COc1cc2c(cc1)c1c3c(ncc1)ccc(=O)n23	COc1cc2c(cc1)c1c3c(ncc1)ccc(=O)n23	9-Methoxycanthin-6-one	9-Methoxycanthin-6-one;74991-91-6;8-Methoxycanthin-6-one;9-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one;CHEBI:66699;13-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one;C15H10N2O2;13-methoxy-1,6-diazatetracyclo[7.6.1.0(5,16).0(10,15)]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one;CHEMBL504978;DTXSID90432290;BCP33217;ZCA99191;AKOS037515610;NCGC00385518-01;AS-57655;HY-112642;CS-0058761;D93564;Q27135320;13-METHOXY-1,6-DIAZATETRACYCLO[7.6.1.0?,(1)?.0(1)?,(1)?]HEXADECA-3,5,7,9(16),10(15),11,13-HEPTAEN-2-ONE;13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one;NCGC00385518-01_C15H10N2O2_6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 9-methoxy-	250.074228	1.81373	positive	nihnp	pluskal_nih_14P_C3_id
MMLPRYWSGSVRRN-QRJNDHJOSA-N	MMLPRYWSGSVRRN	C=C(C(=O)O)C1CC2=C(C)CCCC2(C)CC1O	C=C(C(=O)O)C1CC2=C(C)CCCC2(C)C[C@@H]1O	NCGC00169093-01	NCGC00169093-01;2-[(3S)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid;MEGxp0_001526;ACon1_000424;CHEBI:183934;NCGC00169093-02;NCGC00169093-02_C15H22O3_2-[(3S)-3-Hydroxy-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenyl]acrylic acid	250.156895	2.904800000000002	negative	nihnp	pluskal_nih_14P_C3_id
CVISOHZWXIVDFN-SYHQWPJTSA-N	CVISOHZWXIVDFN	C=C1C(=O)OC2C=C(CO)CCC=C(C=O)CC(O)C12	C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12	MEGxp0_001677	MEGxp0_001677;ACon1_002000;NCGC00385517-01;NCGC00385517-01_C15H18O5_Cyclodeca[b]furan-6-carboxaldehyde, 2,3,3a,4,5,8,9,11a-octahydro-4-hydroxy-10-(hydroxymethyl)-3-methylene-2-oxo-, (3aR,4R,6E,10Z,11aR)-	278.115424	0.6729999999999998	negative	nihnp	pluskal_nih_14P_C3_id
GOZCEKPKECLKNO-RKQHYHRCSA-N	GOZCEKPKECLKNO	CC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Picein	Picein;530-14-3;Ameliaroside;L-picein;Salicinerein;Salinigrin;Piceoside;4-Acetylphenyl-b-D-glucopyranoside;4-ACETYLPHENYL BETA-D-GLUCOPYRANOSIDE;p-Hydroxyacetophenone-D-glucoside;2H3ACT49CQ;CHEBI:8199;1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone;1-(4-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)ethanone;1192351-89-5;Ethanone, 1-[4-(.beta.-D-glucopyranosyloxy)phenyl]-;UNII-2H3ACT49CQ;ETHANONE, 1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-;Piccin;EINECS 208-473-7;PICEIN [MI];Picein, analytical standard;1-[4-(beta-D-Glucopyranosyloxy)phenyl]ethanone;MLS002472970;SCHEMBL467772;CHEMBL1512620;DTXSID201031535;HMS2192O04;p-Acetylphenyl-.beta.-D-glucoside;4-Acetylphenyl ?-D-Glucopyranoside;HY-N8698;MFCD00016916;4-Acetylphenyl beta -D-Glucopyranoside;NCGC00247461-01;NCGC00247461-02;SMR001397077;CS-0148944;4-ACETYLPHENYL .BETA.-D-GLUCOPYRANOSIDE;A829354;1-(4-(beta-D-Glucopyranosyloxy)phenyl)ethan-1-one;Q7190609;W-203003;1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone;1-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)ethanone;1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one;1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone;1194723-63-1;NCGC00247461-02_C14H18O7_4-Acetylphenyl beta-D-glucopyranoside	298.105253	-1.44922	negative	nihnp	pluskal_nih_14P_C3_id
MHVJRKBZMUDEEV-WANGQUDJSA-N	MHVJRKBZMUDEEV	C=CC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1	C=C[C@]1(C)C=C2CCC3C(C)(CCC[C@@]3(C)C(=O)O)C2CC1	MEGxp0_001607	MEGxp0_001607;SCHEMBL15744756;ACon1_000125;NCGC00180857-01;NCGC00180857-02;BRD-A63466354-001-01-4;(1R,7R)-7-ETHENYL-1,4A,7-TRIMETHYL-3,4,4B,5,6,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID;NCGC00180857-02_C20H30O2_1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,7R)-	302.22458	5.206200000000004	missing	nihnp	pluskal_nih_14P_C3_id
PBPYEEMQIFDGSQ-MIYBPCGNSA-N	PBPYEEMQIFDGSQ	CC(C)=CCC(O)C(C)=CCOC1OC(CO)C(O)C(O)C1O	CC(C)=CCC(O)/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Rosiridin	Rosiridin;100462-37-1;(2R,3R,4S,5S,6R)-2-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;beta-D-Glucopyranoside, (2E,4S)-4-hydroxy-3,7-dimethyl-2,6-octadienyl;DTXSID80438024;CHEBI:183760;NCGC00385504-01;AC-34494;Q-100019;(2E)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside;NCGC00385504-01_C16H28O7_(2E)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside	332.183503	-0.5336000000000003	both	nihnp	pluskal_nih_14P_C3_id
LDBMLOLBWUOZGG-DOFVRBEMSA-N	LDBMLOLBWUOZGG	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12O	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@]12O	Theviridoside	Theviridoside;23407-76-3;Theveridoside;methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate;Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aR,7aR)-;Theveside methyl ester;MEGxp0_001439;DTXSID50946065;HY-N1155;NCGC00385516-01;CS-0016445;E88848;Methyl 1-(hexopyranosyloxy)-4a-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;NCGC00385516-01_C17H24O11_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aR,7aR)-	404.131862	-3.114199999999998	both	nihnp	pluskal_nih_14P_C3_id
ZCKITOSCNKNMMO-YQHZJLNZSA-N	ZCKITOSCNKNMMO	COc1cc(C=CCO)cc(OC)c1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	Siringinoside	Siringinoside;115124-95-3;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol;Syringinoside;DTXSID501347630;NCGC00385515-01;NCGC00385515-01_C23H34O14_4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	534.194856	-4.729739999999991	both	nihnp	pluskal_nih_14P_C3_id
UOEFDXYUEPHESS-SYHAXYEDSA-N	UOEFDXYUEPHESS	CC(C)OC1OC(CO)C(O)C(O)C1O	CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ISOPROPYL BETA-D-GLUCOPYRANOSIDE	ISOPROPYL BETA-D-GLUCOPYRANOSIDE;5391-17-3;Isopropylbeta-D-glucopyranoside;CHEBI:70481;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol;isopropyl glucoside;Glucopyranoside, isopropyl;SCHEMBL7085223;CHEMBL3326714;DTXSID301311314;2-propyl alchol -D-glucopyranoside;1-O-isopropyl-beta-D-glucopyranoside;NCGC00385519-01;Q27138816;NCGC00385519-01_C9H18O6_beta-D-Glucopyranoside, 1-methylethyl	222.110338	-1.7886999999999993	negative	nihnp	pluskal_nih_14P_C4_id
RKUNBYITZUJHSG-PJPHBNEVSA-N	RKUNBYITZUJHSG	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2	ATROPINE	"ATROPINE;dl-Hyoscyamine;51-55-8;Tropine tropate;Atropen;Atropin;dl-Tropyltropate;Atropinol;Eyesules;Isopto-atropine;Troyl tropate;hyoscyamine;Atropina;Atropin-flexiolen;(+,-)-Tropyl tropate;Atropin [German];Atropina [Italian];(+-)-hyoscyamine;Tropine, tropate (ester);(+-)-atropine;Tropic acid, ester with tropine;(+/-)-Atropine;(+/-)-Hyoscyamine;CCRIS 3080;Atropine (USP);Tropic acid, 3-alpha-tropanyl ester;Atropinum;HSDB 2199;DL-Tropanyl 2-hydroxy-1-phenylpropionate;2-Phenylhydracrylic acid 3-alpha-tropanyl ester;AI3-60219;beta-Phenyl-gamma-oxypropionsaure-tropyl-ester [German];DL-Tropyl tropate;(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate;1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester);beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester [German];(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate;tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate;8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate;MLS000069795;""Tropine tropate;DL-Hyoscyamine"";DTXSID4020113;CHEBI:16684;7C0697DR9I;8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate;alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester;endo-(+/-)-alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester;Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3,2,1)oct-3-yl ester, endo-(+-)-;NCGC00017333-03;SMR000058248;AB00694549-11;Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-;DTXCID20113;CAS-51-55-8;Atropen (TN);Protamine & Atropine;Atropine [USP:BAN];5908-99-6;EINECS 200-104-8;Tropine (+/-)-tropate;ropine tropate;UNII-7C0697DR9I;(3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL TROPATE;NCGC00159345-02;3-tropoyloxytropane;1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester);ATROPINE [MI];ATROPINE [VANDF];ATROPINUM [HPUS];Opera_ID_1088;ATROPINE [MART.];beta-Phenyl-gamma-oxypropionsaure-tropyl-ester;ATROPINE [USP-RS];ATROPINE [WHO-DD];bmse000649;beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester;SCHEMBL2812;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;Atropine, analytical standard;GTPL320;Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester;MLS001148094;MLS002695888;ATROPINE [GREEN BOOK];ATNAA COMPONENT ATROPINE;ATROPINE [EP IMPURITY];ATROPINE [ORANGE BOOK];CHEMBL254656;CHEMBL475124;CHEMBL517712;cid_174174;MEGxp0_001878;Atropine ((+/-)-Hyoscyamin);ATROPINE [EP MONOGRAPH];ATROPINE [USP MONOGRAPH];ATROPINE, (+/-)-;ACon1_000046;CHEBI:78734;DUODOTE COMPONENT ATROPINE;(1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;ATROPINE ((+/-)-);Atropine, >=95.0% (NT);ATROPINE COMPONENT OF ATNAA;BDBM200229;DTXSID601141720;HMS2089A16;HMS2231G17;HMS3259M13;BCP15060;HY-B1205;ATROPINE COMPONENT OF DUODOTE;Atropine, >=99% (TLC), powder;Tox21_110816;Tox21_111590;Tox21_200487;1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester) (8CI);BDBM50403547;s4713;AKOS015955538;CS-4834;DB00572;NC00493;NCGC00017333-02;NCGC00017333-04;NCGC00017333-05;NCGC00017333-06;NCGC00142514-01;NCGC00142514-03;NCGC00258041-01;NCGC00385525-01;AS-56020;Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-;Atropine, meets USP testing specifications;C1504;FT-0627165;C01479;D00113;Q26272;AB00694549-12;AB00694549_14;rac-tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate;BRD-A27290375-001-01-8;BRD-A27290375-330-01-1;Atropine, European Pharmacopoeia (EP) Reference Standard;HOMATROPINE HYDROBROMIDE IMPURITY D [EP IMPURITY];1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL (+/-)-TROPATE (ESTER);(3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl alpha-(hydroxymethyl)benzeneacetate;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate;alpha-Hydroxymethylphenylacetic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-yl ester;Atropine for peak identification, European Pharmacopoeia (EP) Reference Standard;rac-(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate;(1beta,3alpha,5beta)-3-[(3-Hydroxy-1-oxo-2-phenylpropyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane;16175-85-2;BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-(3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER;BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, ENDO-(+/-)-;Benzeneacetic acid, alpha-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester;Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+/-)-;NCGC00385525-01_C17H23NO3_Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester"	289.167794	1.87619	positive	nihnp	pluskal_nih_14P_C4_id
PARYYOVLIFKGOF-QBHFOJNWSA-N	PARYYOVLIFKGOF	COc1cc2c(cc1)C1CC[N+]3([O-])CC=CC45CCC1C43N2C(=O)C5	COc1cc2c(cc1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5	NCGC00385708-01	NCGC00385708-01;NCGC00385708-01_C20H22N2O3_(1R,5R,8S,16S,17S)-12-Methoxy-5,15-diazahexacyclo[13.4.2.0~1,16~.0~5,16~.0~8,17~.0~9,14~]henicosa-2,9,11,13-tetraen-21-one 5-oxide	338.163043	2.01217	positive	nihnp	pluskal_nih_14P_C4_id
BNOWPELKBYSHKU-GFZHNTIHSA-N	BNOWPELKBYSHKU	CC(=O)C=CC1C(C)(O)C(O)C(OC(C)=O)C2C(C)(C)CCCC21C	CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](OC(C)=O)C2C(C)(C)CCC[C@@]21C	Sterebin B	Sterebin B;[(1R,2S,3S,4R,4aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(E)-3-oxobut-1-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate;107668-80-4;CHEBI:175525;DTXSID501347692;NCGC00385520-01;NCGC00385520-01_C20H32O5_(1R,2S,3S,4R,4aS)-2,3-Dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxo-1-buten-1-yl]decahydro-1-naphthalenyl acetate	352.224974	2.637600000000001	negative	nihnp	pluskal_nih_14P_C4_id
VXUXCAXVQWIEMN-AXAZIGGNSA-N	VXUXCAXVQWIEMN	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1Cc1c2[nH]c3ccccc3c2ccn1	C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1c2[nH]c3ccccc3c2ccn1	MEGxp0_000012	MEGxp0_000012;NCGC00385526-01;NCGC00385526-01_C27H30N2O9_Methyl 4-(9H-beta-carbolin-1-ylmethyl)-2-(beta-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate	526.195131	-0.0048499999999993	both	nihnp	pluskal_nih_14P_C4_id
NRVMCZSNPIHCNL-KJTZQEHHSA-N	NRVMCZSNPIHCNL	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OC3CC(C(C)CO)C(COC(=O)CC21)C3C	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C	MEGxp0_001041	MEGxp0_001041;ACon0_000054;ACon1_001009;NCGC00169762-01;NCGC00169762-02;BRD-A14285933-001-01-8;NCGC00169762-02_C26H38O12_9,12-Methano-6H,8H,14H-pyrano[3,4-c][1,7]dioxacyclododecin-6,14-dione, 4-ethylidene-3-(beta-D-glucopyranosyloxy)-3,4,4a,5,9,10,11,12-octahydro-10-[(1R)-2-hydroxy-1-methylethyl]-15-methyl-, (3S,4E,4aS,9S,10S,12R,15R)-	542.236327	-0.6350999999999996	both	nihnp	pluskal_nih_14P_C4_id
IIIOQVDDEWZCEQ-YKQGQIHISA-N	IIIOQVDDEWZCEQ	CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C	MEGxp0_001189	MEGxp0_001189;ACon1_002021;NCGC00179909-01;NCGC00179909-03;BRD-A00862994-001-01-6;NCGC00179909-03_C42H66O14_Urs-12-ene-27,28-dioic acid, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-, (3beta,5xi,9xi,18xi)-	794.445257	2.830200000000003	both	nihnp	pluskal_nih_14P_C4_id
SXWOFRLEPIYRBS-GWDZWKDSSA-N	SXWOFRLEPIYRBS	CC1(C)CCC2(C(=O)OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1	NCGC00385527-01	NCGC00385527-01;NCGC00385527-01_C59H94O30_beta-D-Galactopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)]-1-O-[(3beta,5xi,9xi,16alpha)-16,23-dihydroxy-23,28-dioxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-beta-D-glucopyranose	1282.582992	-5.536500000000026	negative	nihnp	pluskal_nih_14P_C4_id
CRVMDMUWJDBHRG-UHFFFAOYSA-N	CRVMDMUWJDBHRG	CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1	CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1	NCGC00385548-01	NCGC00385548-01;NCGC00385548-01_C19H26O5_2-{2-[(Isobutyryloxy)methyl]-2-oxiranyl}-5-methylphenyl 2-methylbutanoate	334.178024	2.7993900000000007	positive	nihnp	pluskal_nih_14P_C5_id
UXNQBRLSYUSFKW-UHFFFAOYSA-N	UXNQBRLSYUSFKW	C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(C)=O	C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(C)=O	NCGC00385540-01	NCGC00385540-01;NCGC00385540-01_C22H38O3_1-Naphthalenepentanol, decahydro-6-hydroxy-gamma,5,5,8a-tetramethyl-2-methylene-, alpha-acetate	350.282095	5.125500000000005	missing	nihnp	pluskal_nih_14P_C5_id
ZJCOLWRTVHBIBE-MZNUGIIHSA-N	ZJCOLWRTVHBIBE	C=CCC1=CC2(OC)C(C)C(c3cc(OC)c(O)cc3)OC2(OC)CC1=O	C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3cc(OC)c(O)cc3)O[C@]2(OC)CC1=O	CHEBI:182542	CHEBI:182542;NCGC00385544-01;(2S,3R,3aS,7aR)-2-(4-hydroxy-3-methoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one;(2S,3R,3aS,7aR)-2-(4-hydroxy-3-methoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzouran-6-one;NCGC00385544-01_C21H26O6_(2S,3R,3aS,7aR)-5-Allyl-2-(4-hydroxy-3-methoxyphenyl)-3a,7a-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one	374.172939	2.3318700000000003	positive	nihnp	pluskal_nih_14P_C5_id
CUIYYSCXUREZKH-UHFFFAOYSA-N	CUIYYSCXUREZKH	CC(=O)OCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2	CC(=O)OCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2	MEGxp0_001605	MEGxp0_001605;ACon0_000404;NCGC00385541-01;NCGC00385541-01_C22H34O5_[2'-(Acetoxymethyl)-5,5',5',8a'-tetramethyl-4,4a',5,5',6',7',8',8a'-octahydro-3H,4'H-spiro[furan-2,1'-naphthalen]-5-yl]acetic acid	378.240624	4.494800000000004	positive	nihnp	pluskal_nih_14P_C5_id
BJWJSOYJPSJWKC-BUDHAZNFSA-N	BJWJSOYJPSJWKC	C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(=O)C(C)=CC	C=C1C2CCC3C(CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C2)[C@@H]1OC(=O)/C(C)=C\C	MEGxp0_001608	MEGxp0_001608;NCGC00385543-01;NCGC00385543-01_C25H36O4_(5xi,9xi,10alpha,15beta)-15-{[(2Z)-2-Methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid	400.26136	5.528000000000005	negative	nihnp	pluskal_nih_14P_C5_id
PDKGFQJSCXMICA-VQZZPARGSA-N	PDKGFQJSCXMICA	CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5cocc5)OC(=O)C5OC543)C12C	CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5cocc5)OC(=O)[C@H]5O[C@]543)[C@]21C	NCGC00385546-01	NCGC00385546-01;NCGC00385546-01_C30H40O9_(1S,3R,6R,6aS,6bR,7aS,10S,10aS,12bS)-10-(3-Furyl)-3-hydroxy-4,4,6a,10a,12b-pentamethyl-8-oxohexadecahydronaphtho[2,1-f]oxireno[d]isochromene-1,6-diyl diacetate	544.267233	4.063390000000004	missing	nihnp	pluskal_nih_14P_C5_id
XIZUZZXWYLTRAC-BSCNZNARSA-N	XIZUZZXWYLTRAC	CC(=O)OC1C2(O)CC(C)C(OC(=O)c3ccccc3)C2C(OC(=O)CO)C2(OC(C)=O)CC3C(=O)C(C)(C)CC3C1(C)C2OC(C)=O	CC(=O)O[C@H]1[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H](OC(=O)CO)[C@]2(OC(C)=O)C[C@H]3C(=O)C(C)(C)C[C@@H]3[C@@]1(C)[C@H]2OC(C)=O	CHEBI:181637	CHEBI:181637;NCGC00385538-01;[(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate;NCGC00385538-01_C35H44O13_(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R)-1,8,16-Triacetoxy-2-(glycoloyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0~3,7~.0~10,14~]hexadec-4-yl benzoate	672.278191	2.26879	both	nihnp	pluskal_nih_14P_C5_id
LJGOHKSMJNTMAH-SIASELDQSA-N	LJGOHKSMJNTMAH	CC=C(C)C(=O)OCC1OC(OC2OC(CO)C(OC(=O)C(C)=CC)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	NCGC00385709-01	NCGC00385709-01;NCGC00385709-01_C34H54O23_alpha-D-Glucopyranoside, O-beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-alpha-D-glucopyranosyl O-beta-D-glucopyranosyl-(1->2)-4-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-	830.305588	-6.714599999999989	both	nihnp	pluskal_nih_14P_C5_id
HVSMXONXCJBJIF-RKQHYHRCSA-N	HVSMXONXCJBJIF	N#CCc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)cc1	N#CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1	Ehretioside B	Ehretioside B;156368-84-2;2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile;AKOS032962434;NCGC00385550-01;2-(-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile;NCGC00385550-01_C14H17NO7_[2-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl]acetonitrile	311.100502	-2.3425499999999992	negative	nihnp	pluskal_nih_14P_C6_id
RWIINOLFQCPJMH-VVSAWPALSA-N	RWIINOLFQCPJMH	COc1cc(CO)cc(OC)c1OC1OC(CO)C(O)C(O)C1O	COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Di-O-Methylcrenatin	Di-O-Methylcrenatin;64121-98-8;CHEBI:68338;3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside;CHEMBL1923074;DTXSID101315734;NCGC00385556-01;Q27136835;2,6-Dimethoxy-4-(hydroxymethyl)phenyl beta-D-glucopyranoside;4-(hydroxymethyl)-2,6-dimethoxyphenyl beta-D-glucopyranoside;NCGC00385556-01_C15H22O9_beta-D-Glucopyranoside, 4-(hydroxymethyl)-2,6-dimethoxyphenyl	346.126382	-3.067139999999998	both	nihnp	pluskal_nih_14P_C6_id
OXWZCBBGEYDJCU-UHFFFAOYSA-N	OXWZCBBGEYDJCU	CC(=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3	CC(=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3	NCIOpen2_009242	NCIOpen2_009242;NCGC00385554-01;NCGC00385554-01_C24H36O2_4,4,14-Trimethylpregn-8-ene-3,20-dione	356.27153	5.893800000000007	missing	nihnp	pluskal_nih_14P_C6_id
XRRLUGUSXUFEDF-UHFFFAOYSA-N	XRRLUGUSXUFEDF	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5C(O)CC43C)C2C1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5C(O)CC43C)C2C1	Uncargenin C	Uncargenin C;152243-70-4;NCGC00385553-01;B0005-167519;(4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00385553-01_C30H48O5_3,6,23-Trihydroxyolean-12-en-28-oic acid	488.350175	5.176800000000007	negative	nihnp	pluskal_nih_14P_C6_id
IDPRQTHSAHGSDW-BTOUMFIXSA-N	IDPRQTHSAHGSDW	CC1=CC(=O)CC(C)(C)C1C=CC(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)(CO)C1O	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O	4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one	4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one;CHEBI:182894;NCGC00385080-02;NCGC00385080-02_C24H38O11_(3E)-4-(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)-3-buten-2-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	502.241412	-1.225999999999997	negative	nihnp	pluskal_nih_14P_C6_id
JDUWHZOLEDOQSR-JKPSMKLGSA-N	JDUWHZOLEDOQSR	C=C(C)C1OC2CCC3(C)C4(C)c5c6c7c8c(c(Cl)cc7[nH]5)CC(=C)C5CC(C(C)(C)OC6C4CCC3(O)C23OC3C1O)C85O	C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O	penitrem A	penitrem A;12627-35-9;Tremortin A;244AU85PR7;(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol;NSC 354845;2R,3S,3aR,4aS,4bS,6aR,7S,7dR,8R,9aR,14bS,14cR,16aS)-12-chloro-3,3a,6a,8,9,9a,10,11,14,14b,14c,15,16,16a-tetradecahydro-14b,14c,17,17-tetramethyl-10-methylene-2-(1-methylethenyl)-7,8-(epoxymethano)-2H,6H-cyclobuta[5,6]benz[1,2-e]oxireno[4',4'a]-1-benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H,7H)-triol;C37H44ClNO6;NSC-354845;CBiol_001846;BSPBio_001431;KBioGR_000151;KBioSS_000151;SCHEMBL353317;UNII-244AU85PR7;CHEMBL2374089;KBio2_000151;KBio2_002719;KBio2_005287;KBio3_000301;KBio3_000302;DTXSID00320093;CHEBI:176948;Bio1_000132;Bio1_000621;Bio1_001110;Bio2_000151;Bio2_000631;HMS1361H13;HMS3402H13;HY-N6776;HB1057;MFCD12547934;AKOS024458256;IDI1_033901;QTL1_000065;NCGC00163403-01;NCGC00163403-02;NCGC00163403-03;Penitrem A, >=95% (HPLC and TLC);BP162742;CS-0029226;C20070;BRD-K03842655-001-02-1;Q63409025;NCGC00163403-03_C37H44ClNO6_(2R,3S,3aR,4aS,4bS,6aR,7S,7dR,8S,9aR,14bS,14cR,16aS)-12-Chloro-2-isopropenyl-14b,14c,17,17-tetramethyl-10-methylene-3,3a,6,6a,7,8,9,9a,10,11,14,14b,14c,15,16,16a-hexadecahydro-2H,4bH-7,8-(epoxymethano)cyclobuta[5,6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H)-triol	633.285716	5.014440000000007	both	nihnp	pluskal_nih_14P_C6_id
OBFDSOYVKVRFGY-UHFFFAOYSA-N	OBFDSOYVKVRFGY	CC(=O)OC1CC(C)(C(=O)O)CC2C3=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C	CC(=O)OC1CC(C)(C(=O)O)CC2C3=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C	NCGC00385549-01	NCGC00385549-01;NCGC00385549-01_C44H64O18_Olean-12-en-29-oic acid, 22-(acetyloxy)-3-[(2-O-hexopyranuronosylhexopyranuronosyl)oxy]-11-oxo-	880.409265	1.787200000000005	both	nihnp	pluskal_nih_14P_C6_id
CROUPKILZUPLQA-SXXIBTJASA-N	CROUPKILZUPLQA	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(=O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385557-01	NCGC00385557-01;NCGC00385557-01_C48H76O18_	940.503166	0.9128000000000054	both	nihnp	pluskal_nih_14P_C6_id
CNUHEVWYPKFJHH-UHFFFAOYSA-N	CNUHEVWYPKFJHH	O=C(O)CCc1c2[nH]c3ccccc3c2ccn1	O=C(O)CCc1c2[nH]c3ccccc3c2ccn1	89915-39-9	89915-39-9;Beta-Carboline-1-propanoic acid;3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid;beta-Carboline-1-propionic acid;b-Carboline-1-propanoic acid;3-(9H-Pyrido(3,4-b)indol-1-yl)propanoic acid;9H-Pyrido[3,4-b]indole-1-propanoicacid;2-Ethyl-2-vinylcyclobutanone;CHEMBL512759;SCHEMBL9204360;DTXSID20237937;CHEBI:190929;MFCD07779146;AKOS032948101;AT23295;NCGC00385560-01;9H-Pyrido[3,4-B]indole-1-propanoic acid;3-(9H-Beta-carbolin-1-yl)propanoic acid #;NCGC00385560-01_C14H12N2O2_9H-Pyrido[3,4-b]indole-1-propanoic acid	240.089878	1.82175	both	nihnp	pluskal_nih_14P_C7_id
KPYQJVYNSWDFQU-ORXIWHNOSA-N	KPYQJVYNSWDFQU	COC(=O)C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	554-87-0	554-87-0;LINOCINNAMARIN;3-[4-(beta-D-Glucopyranosyloxy)phenyl]acrylic acid methyl ester;2-Propenoic acid, 3-[4-(beta-D-glucopyranosyloxy)phenyl]-, methyl ester, (2E)-;(E)-Methyl 3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acrylate;CHEMBL1215040;DTXSID601184685;NCGC00385566-01;methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate;NCGC00385566-01_C16H20O8_Methyl (2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate	340.115818	-1.46562	negative	nihnp	pluskal_nih_14P_C7_id
YLZUMNXGXFXZNQ-ROUOJVSVSA-N	YLZUMNXGXFXZNQ	CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4=CC(=O)C3(C)C1C2C	C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C	NCGC00347571-02	NCGC00347571-02;NCGC00347571-02_C27H40O4_(3beta,5alpha,8xi,14xi,25S)-3-Hydroxyspirost-9(11)-en-12-one	428.29266	4.892900000000005	missing	nihnp	pluskal_nih_14P_C7_id
SFIHBSXWWHQOQQ-GXDHUFHOSA-N	SFIHBSXWWHQOQQ	CC(=O)OCC=C(C)C(CC1C(C)=C(OC(C)=O)C(=O)C2C(C)(C)C(O)CCC12C)OC(C)=O	CC(=O)OC/C=C(\C)C(CC1C(C)=C(OC(C)=O)C(=O)C2C(C)(C)C(O)CCC12C)OC(C)=O	NCGC00385564-01	NCGC00385564-01;NCGC00385564-01_C26H38O8_(2E)-5-(3-Acetoxy-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)-3-methyl-2-pentene-1,4-diyl diacetate	478.256668	3.657000000000002	positive	nihnp	pluskal_nih_14P_C7_id
PXQFFMATXFLUPK-UHFFFAOYSA-N	PXQFFMATXFLUPK	CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2CC(C(C)(C)O)CCC12C	CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2CC(C(C)(C)O)CCC12C	Macrocarpal J	Macrocarpal J;Macrocarpal I;179603-47-5;179388-54-6;NCGC00385563-01;NCGC00385563-01_C28H42O7_1,3-Benzenedicarboxaldehyde, 5-[1-[decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-	490.293054	3.3612400000000022	negative	nihnp	pluskal_nih_14P_C7_id
PEERGVFNQUXNQA-UHFFFAOYSA-N	PEERGVFNQUXNQA	CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1	CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1	3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid	3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid;CHEBI:182326;NCGC00380738-02;NCGC00380738-02_C23H30O12_Benzoic acid, 3,5-dihydroxy-4-[[6-O-[[4-(1-hydroxy-1-methylethyl)-1-cyclohexen-1-yl]carbonyl]hexopyranosyl]oxy]-	498.173726	-1.4189399999999992	both	nihnp	pluskal_nih_14P_C7_id
NCHUIUBVZLLXAJ-YSNJQTCVSA-N	NCHUIUBVZLLXAJ	CC(=CCCC(C)CCO)C(=O)OCC1OC(OC2OC=C(C(=O)O)C3CCC(C)(O)C23)C(O)C(O)C1O	C/C(=C\CCC(C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)C(O)[C@@H](O)C1O	NCGC00385562-01	NCGC00385562-01;NCGC00385562-01_C26H40O12_(1S,4aS,7S,7aS)-7-Hydroxy-1-({6-O-[(2E)-8-hydroxy-2,6-dimethyl-2-octenoyl]-beta-D-threo-hexopyranosyl}oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	544.251977	0.2008000000000017	both	nihnp	pluskal_nih_14P_C7_id
XHFQOXMGWOLQDQ-JKXJITROSA-N	XHFQOXMGWOLQDQ	C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1	C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1	NCGC00385565-01	NCGC00385565-01;NCGC00385565-01_C41H60O16_1-O-{[(4aS,6aS,6bR,9R,10S,11S,12aR)-9-Formyl-10-(beta-D-glucopyranuronosyloxy)-11-hydroxy-6a,6b,9,12a-tetramethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}-beta-D-glucopyranose	808.388136	0.0884000000000035	positive	nihnp	pluskal_nih_14P_C7_id
NVXJDQXVTHYURW-UHFFFAOYSA-N	NVXJDQXVTHYURW	CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1O	CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1O	SCHEMBL10076528	SCHEMBL10076528;CHEBI:181483;NCGC00384597-02;3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzouran-2-one;NCGC00384597-01!3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;NCGC00384597-02_C15H22O4_3a,8-Dihydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,8,9b-octahydronaphtho[1,2-b]furan-2(3H)-one	266.151809	1.5502999999999998	negative	nihnp	pluskal_nih_14P_C8_id
NFEVFCAOVZCHBN-UHFFFAOYSA-N	NFEVFCAOVZCHBN	CC1CCCCCCCc2c(C(=O)O1)c(O)cc(O)c2	CC1CCCCCCCc2c(C(=O)O1)c(O)cc(O)c2	CHEMBL211893	CHEMBL211893;NCGC00385579-01;14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one;NCGC00385579-01_C16H22O4_1H-2-Benzoxacyclododecin-1-one, 3,4,5,6,7,8,9,10-octahydro-12,14-dihydroxy-3-methyl-	278.151809	2.505560000000001	negative	nihnp	pluskal_nih_14P_C8_id
OKWRDLQBKAOJNC-UHFFFAOYSA-N	OKWRDLQBKAOJNC	COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2	COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2	DTXSID701037019	DTXSID701037019;2-Hydroxy-4-methoxy-7-methyl-7,8,9,10,11,12,13,14-octahydro-6-oxabenzocyclododecen-5-one;NCGC00385578-01;12-Hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one;12-Hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one #;65716-53-2;NCGC00385578-01_C17H24O4_1H-2-Benzoxacyclododecin-1-one, 3,4,5,6,7,8,9,10-octahydro-12-hydroxy-14-methoxy-3-methyl-	292.167459	2.808560000000001	positive	nihnp	pluskal_nih_14P_C8_id
YIFOEHABICVOCV-UHFFFAOYSA-N	YIFOEHABICVOCV	COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(O2)c(CO)c(O)cc1C	COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(O2)c(CO)c(O)cc1C	NCGC00385569-01	NCGC00385569-01;NCGC00385569-01_C19H18O9_11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-4-(hydroxymethyl)-9-(methoxymethyl)-1,6-dimethyl-11-oxo-	390.095082	-0.2638699999999999	both	nihnp	pluskal_nih_14P_C8_id
ZDJAPMXSTBJTHU-WDZFZDKYSA-N	ZDJAPMXSTBJTHU	C=C1CC2OC(=O)C(COC)C2C(OC(=O)C(C)=CC)CC2(C)OC1=CC2=O	C=C1CC2OC(=O)C(COC)C2C(OC(=O)/C(C)=C\C)CC2(C)OC1=CC2=O	NCGC00385585-01	NCGC00385585-01;NCGC00385585-01_C21H26O7_	390.167853	2.2605000000000004	missing	nihnp	pluskal_nih_14P_C8_id
VGNXXIHXIBOUBQ-KHYNBEDJSA-N	VGNXXIHXIBOUBQ	COc1ccc(C(=O)OC2CC(C)=CCC3(C)C(OC(C)=O)CC(O)(C(C)C)C23)cc1	COc1ccc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1	98604-75-2	98604-75-2;NCGC00385575-01_C25H34O6_(1S,3R,3aS,4S,8aR)-1-Acetoxy-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 4-methoxybenzoate;NCGC00385575-01;[(1S,3R,3aS,4S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate	430.235539	3.788580000000003	missing	nihnp	pluskal_nih_14P_C8_id
CBJNLOVRAFQEQH-XAVRHKBESA-N	CBJNLOVRAFQEQH	CC1=C(C(=O)O)C(=CCOC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=Cc2ccc(O)cc2)C1	CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C\c2ccc(O)cc2)C1	SCHEMBL22796577	SCHEMBL22796577;NCGC00385572-01;NCGC00385572-01_C24H28O11_(5E)-5-[2-(beta-D-Glucopyranosyloxy)ethylidene]-4-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-2-methyl-1-cyclopentene-1-carboxylic acid	492.163162	-0.6522199999999994	both	nihnp	pluskal_nih_14P_C8_id
VWHCJIZYMBSOMV-OROXWWDISA-N	VWHCJIZYMBSOMV	COC(=O)C1=COC(OC2OC(COC3OC(COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C(O)C3O)C(O)C(O)C2O)C2C(CO)=CCC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	NCGC00385576-01	NCGC00385576-01;(1S)-1alpha-[6-O-[6-O-[(E)-3,5-Dimethoxy-4-hydroxycinnamoyl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester;NCGC00385576-01_C34H44O19_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-[[6-O-[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]oxy]-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-	756.247679	-3.8597399999999897	both	nihnp	pluskal_nih_14P_C8_id
BHWUWPHGCCRYBU-UHFFFAOYSA-N	BHWUWPHGCCRYBU	COC(=O)CC1(O)C(=O)Nc2ccccc21	COC(=O)CC1(O)C(=O)Nc2ccccc21	methyl dioxindole-3-acetate	methyl dioxindole-3-acetate;57061-18-4;METHYL 2-(3-HYDROXY-2-OXO-1H-INDOL-3-YL)ACETATE;1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo-, methyl ester;DTXSID00554755;CHEBI:174124;NCGC00385588-01;2-Oxo-3-hydroxyindoline-3-acetic acid methyl ester;Methyl (3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate;methyl 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate;NCGC00385588-01_C11H11NO4_Methyl (3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate	221.068808	-0.0459200000000004	missing	nihnp	pluskal_nih_14P_C9_id
FPFVHQZOSARFLC-UHFFFAOYSA-N	FPFVHQZOSARFLC	CCC(O)C(C)C1CCC(C(C)C(=O)O)O1	CCC(O)C(C)C1CCC(C(C)C(=O)O)O1	NCGC00385586-01	NCGC00385586-01;NCGC00385586-01_C12H22O4_2-[5-(3-Hydroxy-2-pentanyl)tetrahydro-2-furanyl]propanoic acid	230.151809	1.6617	positive	nihnp	pluskal_nih_14P_C9_id
MOWHNRMSYAXBPH-YRNVUSSQSA-N	MOWHNRMSYAXBPH	C=CC(C)(O)CCC=C(C)C1CC=C(C)C(=O)O1	C=CC(C)(O)CC/C=C(\C)C1CC=C(C)C(=O)O1	NCGC00385596-01	NCGC00385596-01;NCGC00385596-01_C15H22O3_2H-Pyran-2-one, 5,6-dihydro-6-[(1E)-5-hydroxy-1,5-dimethyl-1,6-heptadien-1-yl]-3-methyl-	250.156895	2.911700000000001	positive	nihnp	pluskal_nih_14P_C9_id
NQWVSMVXKMHKTF-JKSUJKDBSA-N	NQWVSMVXKMHKTF	COc1c(O)ccc(CC2C(=O)OCC2Cc2cc(OC)c(OC)cc2)c1	COc1c(O)ccc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(OC)cc2)c1	Arctigenin	"Arctigenin;(-)-Arctigenin;7770-78-7;(+/-)-Arctigenin;Arctigenin, (+/-)-;Arctigenin, trans-((+/-)-;C21H24O6;(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one;CHEBI:79;U76MR9VS6M;2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R-trans)-;2FD8L150E7;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-;(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone;144901-91-7;2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-rel-;2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, trans-;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3- [(4-hydroxy-3-methoxyphenyl)methyl]-2-tetrahydrofuranone;UNII-U76MR9VS6M;Arctigenen;UNII-2FD8L150E7;2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-;Tocris-1777;ARCTIGENIN [INCI];ARCTIGENIN, (-)-;SCHEMBL381820;CHEMBL435734;MEGxp0_001799;ACon1_000416;ARCTIGENIN, TRANS-(-)-;DTXSID60998919;HMS3268E18;HMS3412H04;HMS3676H04;HY-N0035;BDBM50375656;HB0119;MFCD00870597;s3897;STL565840;AKOS015897121;CCG-268327;NCGC00025291-01;NCGC00025291-02;NCGC00025291-03;NCGC00025291-04;AC-33952;AS-56162;(-)-Arctigenin, >=95% (LC/MS-ELSD);A865172;SR-01000597504;Q-100825;Q4787603;SR-01000597504-1;BRD-K53523901-001-01-0;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one;""(3R,4R)-4-[(3,4-DIMETHOXYPHENYL)METHYL]DIHYDRO-3-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-2(3H)-FURANONE;2(3H)-FURANONE,4-[(3,4-DIMETHOXYPHENYL)METHYL]DIHYDRO-3-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-,(3R,4R);(-)-ARCTIGENIN;ARCTIGENIN;ARCTIGENIN(P)"";(3R-trans)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy- 3-methoxyphenyl)methyl]-4,5-dihydrofuran-2(3H)-one;4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-(3R,4R)-2(3H)-Furanone;4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-(3R-trans)-2(3H)-Furanone;EQC;NCGC00025291-04_C21H24O6_(3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone"	372.157288	1.03334	positive	nihnp	pluskal_nih_14P_C9_id
MMGJIAKFOXMQKK-HFVZKWEFSA-N	MMGJIAKFOXMQKK	O=C(O)c1cc(O)c2cccc(O)c2c1OC1OC(CO)C(O)C(O)C1O	O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385595-01	NCGC00385595-01;NCGC00385595-01_C17H18O10_1-(beta-D-Glucopyranosyloxy)-4,8-dihydroxy-2-naphthoic acid	382.089997	-2.74246	negative	nihnp	pluskal_nih_14P_C9_id
YRYQXPSMDRRUFU-IEXFOFKWSA-N	YRYQXPSMDRRUFU	CCC(C)(O)C(O)C(=O)OCc1cc(OC)c(OC2OC(CO)C(O)C(O)C2O)cc1	CCC(C)(O)C(O)C(=O)OCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	NCGC00385593-01	NCGC00385593-01;NCGC00385593-01_C20H30O11_4-(beta-D-Glucopyranosyloxy)-3-methoxybenzyl 4,5-dideoxy-3-C-methylpentonate	446.178812	-2.540529999999997	both	nihnp	pluskal_nih_14P_C9_id
ZAKYYPBVMNJLFA-PRLCINLFSA-N	ZAKYYPBVMNJLFA	CC1OC(OCC2OC(OCC3CCC4CC3C4(C)C)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3CCC4CC3C4(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385590-01	NCGC00385590-01;NCGC00385590-01_C22H38O10_	462.246497	-1.2729999999999977	negative	nihnp	pluskal_nih_14P_C9_id
LOHHRJVRAMTARJ-UHFFFAOYSA-N	LOHHRJVRAMTARJ	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O	CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O	Astin A	Astin A;151201-75-1;17,18-dichloro-13-ethyl-3-(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone;NCGC00385589-01;NCGC00385589-01_C25H33Cl2N5O7_17,18-Dichloro-3-ethyl-13-(1-hydroxyethyl)-6-(hydroxymethyl)-9-phenyldodecahydropyrrolo[1,2-d][1,4,7,10,13]pentaazacyclohexadecine-1,4,7,11,14(8H)-pentone	585.175704	-1.1440099999999962	both	nihnp	pluskal_nih_14P_C9_id
DWNPMJOWAWGIMM-UHFFFAOYSA-N	DWNPMJOWAWGIMM	CC1(O)CCC2C(C3C1CCC3(C)O)C2(C)C	CC1(O)CCC2C(C3C1CCC3(C)O)C2(C)C	Aromadendrane-4,10-diol	Aromadendrane-4,10-diol;1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulene-4,7-diol;1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol;NCGC00385606-01;NCGC00385606-01_C15H26O2_1H-Cycloprop[e]azulene-4,7-diol, decahydro-1,1,4,7-tetramethyl-	238.19328	2.5806000000000004	missing	nihnp	pluskal_nih_14P_C10_id
KQFDQVMJLKUUDA-ZULIPRJHSA-N	KQFDQVMJLKUUDA	CC1=CCCC2C1(C)CCC(C(=O)O)C2(C)CCc1cocc1	CC1=CCC[C@@H]2[C@@](C)(CCc3cocc3)[C@H](C(=O)O)CC[C@@]12C	(5alpha,8alpha,9R,10beta)-15,16-Epoxycleroda-3,13(16),14-trien-17-oic acid	(5alpha,8alpha,9R,10beta)-15,16-Epoxycleroda-3,13(16),14-trien-17-oic acid;MEGxp0_001668;ACon0_000575;ACon1_000169;CHEBI:181096;NCGC00180814-01;NCGC00180814-02;BRD-K79921777-001-01-7;(1R,2R,4aR,8aR)-1-[2-(uran-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid;NCGC00180814-02_C20H28O3_2-Naphthalenecarboxylic acid, 1-[2-(3-furanyl)ethyl]-1,2,3,4,4a,7,8,8a-octahydro-1,4a,5-trimethyl-, (1R,2R,4aR,8aR)-	316.203845	5.020990000000005	missing	nihnp	pluskal_nih_14P_C10_id
HQEBQNGGKFIFBW-FTUUPCPRSA-N	HQEBQNGGKFIFBW	CC1OC(=O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	NCGC00385605-01	NCGC00385605-01;NCGC00385605-01_C16H22O11_(4aS,8S,8aS)-8-(alpha-D-Glucopyranosyloxy)-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylic acid	390.116212	-2.3044999999999973	both	nihnp	pluskal_nih_14P_C10_id
WWVMDZBSOTYXPY-OUUBHVDSSA-N	WWVMDZBSOTYXPY	OCC1OC(Oc2cc(-c3cc4c(cc(O)cc4)o3)cc(O)c2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc(-c3cc4c(cc(O)cc4)o3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Moracin M-3'-O-glucopyranoside	Moracin M-3'-O-glucopyranoside;152041-26-4;MMGP;Moracin M-3/'-O-glucopyranoside;(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-(6-hydroxy-1-benzofuran-2-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;DTXSID50164944;NCGC00385603-01;2-[3-Hydroxy-5-(beta-D-glucopyranosyloxy)phenyl]benzofuran-6-ol;beta-D-Glucopyranoside, 3-hydroxy-5-(6-hydroxy-2-benzofuranyl)phenyl;NCGC00385603-01_C20H20O9_3-Hydroxy-5-(6-hydroxy-1-benzofuran-2-yl)phenyl beta-D-glucopyranoside	404.110732	-1.5059700000000005	negative	nihnp	pluskal_nih_14P_C10_id
LEXDMFDDGUTINX-UHFFFAOYSA-N	LEXDMFDDGUTINX	CCC(CC)C(=O)OC12C(OC(=O)C(C)C)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C	CCC(CC)C(=O)OC12C(OC(=O)C(C)C)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C	NCGC00385607-01	NCGC00385607-01;NCGC00385607-01_C30H44O8_	532.303618	3.124100000000001	negative	nihnp	pluskal_nih_14P_C10_id
RLLVYUIDMPBDOD-MRBSYODNSA-N	RLLVYUIDMPBDOD	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C1CCCCN(C(CCC(N)=O)C(=O)O)C1=O	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C1CCCCN(C(CCC(N)=O)C(=O)O)C1=O	NCGC00385710-01	NCGC00385710-01;NCGC00385710-01_C32H40ClN3O8_1H-Azepine-1-acetic acid, 3-[7-(acetyloxy)-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7,8-dihydro-7-methyl-6,8-dioxo-2(6H)-isoquinolinyl]-alpha-(3-amino-3-oxopropyl)hexahydro-2-oxo-	629.250393	3.684700000000002	missing	nihnp	pluskal_nih_14P_C10_id
UKUDXSDOMXVGOK-HOZDLOOJSA-N	UKUDXSDOMXVGOK	CC(=O)OCC12C(OC(C)=O)C(=O)C3C(O)C14OC3(C)COC(=O)c1c(nccc1)C(C)C(C)C(=O)OC(C(O)C2OC(C)=O)C4(C)O	CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O	NCGC00385597-01	NCGC00385597-01;NCGC00385597-01_C32H39NO15_(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-20-(Acetoxymethyl)-18,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0~1,20~.0~3,23~.0~7,12~]pentacosa-7,9,11-triene-19,21-diyl diacetate	677.23197	-0.5801199999999964	both	nihnp	pluskal_nih_14P_C10_id
OTDSQLNKKIPGLS-UHFFFAOYSA-N	OTDSQLNKKIPGLS	CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O	CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O	NCGC00385602-01	NCGC00385602-01;NCGC00385602-01_C48H78O17_Hexopyranoside, 13,28-epoxy-23-hydroxyolean-11-en-3-yl O-hexopyranosyl-(1->2)-O-[hexopyranosyl-(1->4)]-6-deoxy-	926.523901	0.6303000000000054	positive	nihnp	pluskal_nih_14P_C10_id
SVUVYHFYZBCYRF-UHFFFAOYSA-N	SVUVYHFYZBCYRF	CC(=O)c1c(O)cc2OC(C)(C)C=Cc2c1	CC(=O)c1c(O)cc2OC(C)(C)C=Cc2c1	Eupatoriochromene	Eupatoriochromene;19013-03-7;DEMETHYLENCECALIN;Desmethylencecalin;7-demethylencecalin;1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone;Ethanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-;1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone;O9Y1UY34HC;CHEBI:4936;NSC-363789;NSC 363789;Spectrum_000670;SpecPlus_000198;Spectrum2_000671;Spectrum3_001246;Spectrum4_001452;Spectrum5_000063;DE(METHYL)ENCECALIN;UNII-O9Y1UY34HC;C09006;BSPBio_002752;KBioGR_001963;KBioSS_001150;SPECTRUM300061;CHROMENE DERIV (HERZ);DivK1c_006294;SPBio_000761;CHEMBL443462;MEGxp0_001834;KBio1_001238;KBio2_001150;KBio2_003718;KBio2_006286;KBio3_002252;DTXSID70172485;HMS1923G11;CCG-38569;NSC363789;AKOS022652862;CS-W000239;SDCCGMLS-0066474.P001;NCGC00095249-01;NCGC00095249-02;NCGC00095249-03;NCGC00095249-04;6-acetyl-7-hydroxy-2,2-dimethylchromene;1-(7-hydroxy-2,2-dimethyl-chromen-6-yl)ethanone;BRD-K55704455-001-02-2;Q27106568;1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-ethanone;1-(7-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one;1-(7-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-ethanone;1-(7-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL)ETHANONE;KETONE, 7-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL METHYL;NCGC00095249-04_C13H14O3_1-(7-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone	218.094294	1.74476	missing	nihnp	pluskal_nih_14P_C11_id
FLGAFUAMEXILLB-UHFFFAOYSA-N	FLGAFUAMEXILLB	CC1(C(=O)O)CCCC2(C)C3CC4C5CC3(CCC12)CC45C	CC1(C(=O)O)CCCC2(C)C3CC4C5CC3(CCC12)CC45C	19-Trachylobanoic acid	19-Trachylobanoic acid;NCGC00385609-01;NCGC00385609-01_C20H30O2_Trachyloban-18-oic acid	302.22458	4.729900000000005	missing	nihnp	pluskal_nih_14P_C11_id
XWHQCPICYIBGNB-XLLMKQGQSA-N	XWHQCPICYIBGNB	CC(=O)OC1c2c(occ2C)C(=O)C23OC2CCC(C)C13C	CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C	MEGxp0_001647	MEGxp0_001647;ACon0_000315;ACon1_001449;NCGC00180495-01;NCGC00180495-02;BRD-K65471970-001-01-4;(4S)-8beta,8abeta-Epoxy-4,4a,5,6,7,8,8a,9-octahydro-3,4abeta,5beta-trimethyl-9-oxonaphtho[2,3-b]furan-4beta-ol acetate;NCGC00180495-02_C17H20O5_9H-Oxireno[8,8a]naphtho[2,3-b]furan-9-one, 5-(acetyloxy)-1a,2,3,4,4a,5-hexahydro-4,4a,6-trimethyl-, (1aR,4S,4aS,5S,9aS)-	304.131074	2.798190000000001	positive	nihnp	pluskal_nih_14P_C11_id
MSWJSDLNPCSSNW-GQXIWKRZSA-N	MSWJSDLNPCSSNW	CC(C)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2=O	CC(C)c1cc2c(cc1)[C@@]1(C)CCC[C@](C)(C(=O)O)C1CC2=O	NCGC00385611-01	NCGC00385611-01;NCGC00385611-01_C20H26O3_(5xi)-7-Oxoabieta-8,11,13-trien-19-oic acid	314.188195	4.380970000000003	missing	nihnp	pluskal_nih_14P_C11_id
MRMIYTQOIYVEFZ-HTEJKWGNSA-N	MRMIYTQOIYVEFZ	CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O	CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O	NCGC00385711-01	NCGC00385711-01;NCGC00385711-01_C25H28ClNO8_2-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}succinic acid	505.150345	3.512800000000002	both	nihnp	pluskal_nih_14P_C11_id
ATUHCRPOJACLPO-AJAPPLJUSA-N	ATUHCRPOJACLPO	CC=C(C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(CO)=CC2C2C(C)(C)C12OC(=O)C(C)CC	C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC	NCGC00385608-01	NCGC00385608-01;NCGC00385608-01_C30H42O7_(1bS,4aS,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methyl-2-butenoate	514.293054	3.929300000000003	positive	nihnp	pluskal_nih_14P_C11_id
JXFDBOBLMXBLDZ-VHBFJUGPSA-N	JXFDBOBLMXBLDZ	O=C(C=Cc1ccc(O)cc1)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32	O=C(/C=C/c1ccc(O)cc1)OCC1=CC2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32	NCGC00385615-01	NCGC00385615-01;NCGC00385615-01_C25H26O12_2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl ester, (2E)-	518.142426	-1.4140199999999994	negative	nihnp	pluskal_nih_14P_C11_id
ZEYMFVVXLAGXAL-HPIHNBGGSA-N	ZEYMFVVXLAGXAL	C=C(C(=O)OC)C12OC(C)(CCC3(O)C(=CC)C(=O)OC3(C)CC1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O	C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O	MEGxp0_000139	MEGxp0_000139;MEGxp0_000140;ACon0_000886;ACon1_000036;NCGC00168854-01;NCGC00168854-02;NCGC00168854-02_C29H39NO12_Proline, 1-[3-[[(3E,10S,11aR)-3-ethylidenedodecahydro-3a-hydroxy-9-[1-(methoxycarbonyl)ethenyl]-6,11a-dimethyl-2,8-dioxo-6,9-epoxycyclodeca[b]furan-10-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]-	593.247226	0.448600000000002	both	nihnp	pluskal_nih_14P_C11_id
GTYUWNQOOLJZBM-ZWOWXGAWSA-N	GTYUWNQOOLJZBM	C=C1C(=O)OC2CC(=C)C3CCC(C)(O)C3CC12	C=C1C(=O)O[C@H]2CC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3CC12	NCGC00385616-01	NCGC00385616-01;NCGC00385616-01_C15H20O3_Azuleno[6,5-b]furan-2(3H)-one, decahydro-5-hydroxy-5-methyl-3,8-bis(methylene)-, (4aR,5R,7aS,9aS)-	248.141244	2.2114000000000003	missing	nihnp	pluskal_nih_14P_C12_id
IMIDESUUTYMESJ-MCKUZJJJSA-N	IMIDESUUTYMESJ	CC1(C)CC2C(C1)C1(C)CC13C(O)OCC3(O)C2O	CC1(C)C[C@@H]2[C@H](C1)[C@@]1(C)C[C@]13C(O)OC[C@]3(O)[C@H]2O	NCGC00385625-01	NCGC00385625-01;NCGC00385625-01_C15H24O4_(1aS,4aS,5S,5aR,8aS,8bR)-7,7,8b-Trimethyloctahydrocyclopropa[4,5]indeno[5,6-c]furan-2,4a,5(4H)-triol	268.167459	0.8894	negative	nihnp	pluskal_nih_14P_C12_id
KJGFSBFWTFFRGB-UHFFFAOYSA-N	KJGFSBFWTFFRGB	CC(C)(O)C1Cc2c(ccc(C(=O)CCc3ccccc3)c2O)O1	CC(C)(O)C1Cc2c(ccc(C(=O)CCc3ccccc3)c2O)O1	NCGC00385629-01	NCGC00385629-01;NCGC00385629-01_C20H22O4_1-[4-Hydroxy-2-(2-hydroxy-2-propanyl)-2,3-dihydro-1-benzofuran-5-yl]-3-phenyl-1-propanone	326.151809	2.1931500000000006	missing	nihnp	pluskal_nih_14P_C12_id
HJWMHASXOQJPMK-SUABPXKSSA-N	HJWMHASXOQJPMK	CC=C(C)C(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(C)C12	C/C=C(\C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	NCGC00385622-01	NCGC00385622-01;NCGC00385622-01_C20H28O5_2-Butenoic acid, 2-methyl-, (3R,3aS,4S,6S,6aS,9aS,9bS)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-6-hydroxy-3,6,9-trimethyl-2-oxoazuleno[4,5-b]furan-4-yl ester, (2E)-	348.193674	2.779200000000001	missing	nihnp	pluskal_nih_14P_C12_id
PRZVXHGUJJPSME-YLOFSNTESA-N	PRZVXHGUJJPSME	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)CC(=O)[C@]12O	NCGC00385619-01	NCGC00385619-01;NCGC00385619-01_C17H24O11_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, methyl ester, (1S,4aR,7aR)-	404.131862	-2.827699999999998	both	nihnp	pluskal_nih_14P_C12_id
GDAAEAXMNLVRCZ-SFHVURJKSA-N	GDAAEAXMNLVRCZ	COc1c(CC=C(C)C)c(OC)c2CC(c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1	COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1	Licorisoflavan A	Licorisoflavan A;5-O-Methyllicoricidin;129314-37-0;Licoriisoflavan A;JW8U2YD8JL;4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol;LicorisoflavanA;UNII-JW8U2YD8JL;CHEMBL4635007;CHEBI:69083;DTXSID40156136;7-O-METHYLLICORISOFLAVAN B;(+)-7-O-METHYLLICORICIDIN;AKOS032949052;NCGC00385627-01;Q27137422;1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-;4-((3R)-3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-1,3-BENZENEDIOL;4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol;4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chroman-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(R)-5,7-Dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl]-2-((E)-3-methyl-but-2-enyl)-benzene-1,3-diol;NCGC00385627-01_C27H34O5_4-[(3R)-5,7-Dimethoxy-6-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol	438.240624	3.320210000000002	both	nihnp	pluskal_nih_14P_C12_id
HRNMOJZLZGYPOJ-ANEKPXJTSA-N	HRNMOJZLZGYPOJ	CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(OC(C)=O)(C5C6OC(C)=O)C(C(OC)C23)C14	CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)(C5[C@@H]6OC(C)=O)[C@H]([C@H](OC)C23)[C@@H]14	NCGC00385618-01	NCGC00385618-01;NCGC00385618-01_C28H43NO8_Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 8,14-diacetate	521.298867	1.6436000000000024	positive	nihnp	pluskal_nih_14P_C12_id
OJZQWQZTFYKVNT-VMPITWQZSA-N	OJZQWQZTFYKVNT	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)C=Cc3ccc(O)cc3)C(O)C12	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12	NCGC00385626-01	NCGC00385626-01;NCGC00385626-01_C26H32O13_Methyl 1-(hexopyranosyloxy)-5-hydroxy-6-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	552.184291	-1.727219999999997	both	nihnp	pluskal_nih_14P_C12_id
NQXQVSUQVNEFEV-FDQVAWRBSA-N	NQXQVSUQVNEFEV	OCC=CC=CC1Cc2c(O1)c(O)cc(O)c2	OC/C=C/C=C/[C@H]1Cc2c(O1)c(O)cc(O)c2	MEGxm0_000144	MEGxm0_000144;ACon0_001456;CHEBI:181873;NCGC00385368-01;(2R)-2-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol;(2R)-2-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-2,3-dihydro-1-benzouran-5,7-diol;NCGC00385368-01_C13H14O4_(2R)-2-[(1E,3E)-5-Hydroxy-1,3-pentadien-1-yl]-2,3-dihydro-1-benzofuran-5,7-diol	234.089209	0.0640599999999999	missing	nihnp	pluskal_nih_14P_E2_id
GPFVBJYXFRIOFB-FQVATPOOSA-N	GPFVBJYXFRIOFB	CC(C)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2O	CC(C)c1cc2c(cc1)[C@@]1(C)CCC[C@](C)(C(=O)O)C1C[C@H]2O	MEGxp0_000762	MEGxp0_000762;NCGC00385373-01;NCGC00385373-01_C20H28O3_1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-9-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-, (1S,9R)-	316.203845	4.231670000000004	missing	nihnp	pluskal_nih_14P_E2_id
ALGYTGOYQATWBA-FXICDCLBSA-N	ALGYTGOYQATWBA	CC(C)(O)c1cc2c(cc1)C1(C)CCCC(C)(C(=O)O)C1CC2O	CC(C)(O)c1cc2c(cc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2O	7,15-Dihydroxyabieta-8,11,13-triene-18-oic acid	7,15-Dihydroxyabieta-8,11,13-triene-18-oic acid;CHEBI:182646;NCGC00385372-01;(1R,4AS,10AR)-9-HYDROXY-7-(2-HYDROXYPROPAN-2-YL)-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID;NCGC00385372-01_C20H28O4_1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-9-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, (1R,4aS,10aR)-	332.198759	3.3356700000000017	negative	nihnp	pluskal_nih_14P_E2_id
NYLNHNDMNOPWAZ-ZEGIJQCCSA-N	NYLNHNDMNOPWAZ	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O	CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3,5,5-Trimethyl-4-[3-(beta-D-glucopyranosyloxy)butyl]-2-cyclohexene-1-one	3,5,5-Trimethyl-4-[3-(beta-D-glucopyranosyloxy)butyl]-2-cyclohexene-1-one;CHEBI:182754;DTXSID801156058;NCGC00385377-01;4-[3-(beta-D-Glucopyranosyloxy)butyl]-3,5,5-trimethyl-2-cyclohexen-1-one;3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one;NCGC00385377-01_C19H32O7_4-(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)-2-butanyl beta-D-glucopyranoside	372.214803	0.5330999999999997	both	nihnp	pluskal_nih_14P_E2_id
JLPDBLFIVFSOCC-JSUYUZTESA-N	JLPDBLFIVFSOCC	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1O	COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)C4CC[C@@H]3C2)OC(C)C1O	MEGxp0_000247	MEGxp0_000247;NCGC00385369-01;NCGC00385369-01_C32H48O9_Card-20(22)-enolide, 16-(acetyloxy)-3-[(2,6-dideoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-, (3beta,5beta,8xi,9xi,16beta)-	576.329833	3.681000000000003	negative	nihnp	pluskal_nih_14P_E2_id
LBBBWHJWPKKHAK-ODVUEKKASA-N	LBBBWHJWPKKHAK	C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)CC(O)C5(C)C4CCC3(C)C1C2C	C=C1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC=C5C[C@H](O[C@H]6OC[C@@H](O)C(O)[C@@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C[C@@H](O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C	NCGC00347384-02	NCGC00347384-02;NCGC00347384-02_C44H68O17_(1beta,3alpha,9xi,14xi)-1-Hydroxyspirosta-5,25(27)-dien-3-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-(3xi)-alpha-D-threo-pentopyranoside	868.445651	-0.255899999999994	both	nihnp	pluskal_nih_14P_E2_id
CLZUMLIVUFEQRJ-DMTNONPGSA-N	CLZUMLIVUFEQRJ	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(CO)C6C(O)CC5(C)C3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O	MEGxp0_001395	MEGxp0_001395;ACon1_001831;NCGC00385376-01;BRD-A43439539-001-01-4;NCGC00385376-01_C57H90O29_3-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,16alpha)-3-(beta-D-glucopyranuronosyloxy)-2,6,16,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinofuranose	1238.556777	-5.287499999999993	negative	nihnp	pluskal_nih_14P_E2_id
ODCQAZGUPKQTMK-GRXQUDFFSA-N	ODCQAZGUPKQTMK	CC1OC(OC2C(O)C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	CC1OC(O[C@@H]2[C@@H](O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@@H]2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	NCGC00385374-01	NCGC00385374-01;NCGC00385374-01_C70H110O36_6-Deoxyhexopyranosyl-(1->3)-[pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]-6-deoxy-1-O-[(3beta,5xi,9xi,16alpha)-3-{[beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose	1526.67768	-5.959600000000019	both	nihnp	pluskal_nih_14P_E2_id
YWJXCIXBAKGUKZ-HJJNZUOJSA-N	YWJXCIXBAKGUKZ	COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O	COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O	bergenin	bergenin;477-90-7;Bengenin;Cuscutin;Corylopsin;Bergenin [JAN];Bergeninum;Yanbaicaisu;CHEBI:69499;MFCD00133120;L84RBE4IDC;Bergenin (JAN);NSC-661749;NSC-757796;(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one;vakerin;Peltophorin;Ardisic Acid B;3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano(3,2-c)(2)benzopyran-6(H)-one;Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-;SR-01000789834;UNII-L84RBE4IDC;Bergenitol;Ardisinic acid;NSC661749;Copylopsin,(S);Bergenin, Cuscutin;(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-2,3,4,4a-tetrahydropyrano[3,2-c]isochromen-6(10bH)-one;Bergenin (Cuscutin);Bergenin - Cuscutin;NSC 661749;BERGENIN [INCI];BERGENIN [MI];BERGENINUM [CHP];BERGENIN [WHO-DD];Bergenin, analytical standard;MLS001213180;SCHEMBL893721;CHEMBL273019;DTXSID4048141;HMS2876J03;3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one;ALBB-030788;HY-N0017;BDBM50349518;s2270;AKOS015896565;Bergenin, >=95% (LC/MS-ELSD);CCG-208553;CS-4946;NSC 757796;NCGC00346587-01;NCGC00346587-02;NCGC00346587-16;4-Methoxy-2-(tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl)alpha-resorcylic acid gamma lactone;AS-16137;SMR000542844;B4349;SW219117-1;C09919;D01040;A827340;EN300-19651064;Q4891580;SR-01000789834-5;SR-01000789834-6;Z2037317034;(2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0,2,7]tetradeca-1(10),11,13-trien-9-one;3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one hydrate;PYRANO(3,2-C)(2)BENZOPYRAN-6(2H)-ONE, 3,4,4A,10B-TETRAHYDRO-3,4,8,10-TETRAHYDROXY-2-(HYDROXYMETHYL)-9-METHOXY-(2R,3S,4S,4AR,10BS)-;Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-;NCGC00346587-02_C14H16O9_Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-	328.079432	-2.69725	negative	nihnp	pluskal_nih_14P_E3_id
HOCKGUMMVOPFFC-IWWDQQOVSA-N	HOCKGUMMVOPFFC	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12	CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12	CHEBI:182571	CHEBI:182571;NCGC00347879-02;[6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate;NCGC00347879-02_C21H34O12_Butanoic acid, 3-methyl-, 4-[(beta-D-glucopyranosyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl ester	478.205027	-2.647199999999996	both	nihnp	pluskal_nih_14P_E3_id
RWNHLTKFBKYDOJ-IJDLJTCJSA-N	RWNHLTKFBKYDOJ	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1	(4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	(4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;MEGxp0_000852;SCHEMBL21238054;ACon1_002186;NCGC00179743-01;NCGC00179743-02;BRD-A87828519-001-01-9;NCGC00179743-02_C30H48O5_Olean-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,5xi,9xi,18xi)-	488.350175	5.176800000000005	negative	nihnp	pluskal_nih_14P_E3_id
IFIQVSCCFRXSJV-UFTBQYHPSA-N	IFIQVSCCFRXSJV	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O	MEGxp0_001155	MEGxp0_001155;SCHEMBL17431064;ACon1_000242;NCGC00180746-01;NCGC00180746-02;BRD-A06435852-001-01-6;NCGC00180746-02_C30H48O6_Olean-12-en-28-oic acid, 2,3,19,24-tetrahydroxy-, (2alpha,3beta,5xi,9xi,19alpha)-	504.345089	4.147600000000005	negative	nihnp	pluskal_nih_14P_E3_id
OXKMZIABKYHLAR-CZISGLKOSA-N	OXKMZIABKYHLAR	CC(=O)OC1CC(C)OC2OC3CC4CCC5C(CCC6(C)C(C7=CC(=O)OC7)CCC56O)C4(C=O)CC3OC12O	CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3CC4CC[C@@H]5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C=O)C[C@H]3O[C@]21O	NCGC00385378-01	NCGC00385378-01;NCGC00385378-01_C31H42O10_7aH,13aH-Cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-13a-carboxaldehyde, 11-(acetyloxy)-1-(2,5-dihydro-5-oxo-3-furanyl)eicosahydro-3a,11a-dihydroxy-9,15a-dimethyl-, (1R,3aS,3bR,6aR,7aS,9R,11S,11aS,12aR,13aR,15aR)-	574.277798	2.571500000000001	negative	nihnp	pluskal_nih_14P_E3_id
CUOZRGBQTOSWAY-IFBFNMMESA-N	CUOZRGBQTOSWAY	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@@H]1O	ACon1_002357	ACon1_002357;NCGC00169922-01;NCGC00169922-02;BRD-A72932632-001-01-8;NCGC00169922-02_C36H58O10_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19-trihydroxy-28-oxoolean-12-en-28-yl]-	650.402998	2.433699999999998	both	nihnp	pluskal_nih_14P_E3_id
IHEJMZHKJYHVFF-FDXSHFBGSA-N	IHEJMZHKJYHVFF	CC(=O)OC(CC(C)C1C(=O)C(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CCC12C)C1OC1(C)C	CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C	CHEBI:181338	CHEBI:181338;NCGC00385386-01;[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate;NCGC00385386-01_C37H58O10_(3beta,5xi,9beta,15alpha,23R,24S)-3-(alpha-L-Arabinopyranosyloxy)-15-hydroxy-16-oxo-24,25-epoxy-9,19-cyclolanostan-23-yl acetate	662.402998	3.534800000000001	positive	nihnp	pluskal_nih_14P_E3_id
YINNEDVQUNYQEZ-BOTMRVARSA-N	YINNEDVQUNYQEZ	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C=O)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C=O)C5CC[C@]43C)[C@@H]2[C@@H]1O	NCGC00385385-01	NCGC00385385-01;NCGC00385385-01_C36H56O11_1-O-[(2alpha,3beta,19alpha)-2,3,19-Trihydroxy-24,28-dioxoolean-12-en-28-yl]-beta-D-glucopyranose	664.382263	1.6126999999999987	negative	nihnp	pluskal_nih_14P_E3_id
WBDMFFSFFQSHFV-MUGRSDNVSA-N	WBDMFFSFFQSHFV	CC(C)C1(OC2OC(CO)C(O)C(O)C2O)CC=C(CO)CC1	CC(C)C1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC=C(CO)CC1	359875-77-7	359875-77-7;NCGC00385387-01;NCGC00385387-01_C16H28O7_4-(Hydroxymethyl)-1-isopropyl-3-cyclohexen-1-yl beta-D-glucopyranoside	332.183503	-0.6997	both	nihnp	pluskal_nih_14P_E4_id
ICJJPTZLMALYBH-FBODHBBJSA-N	ICJJPTZLMALYBH	CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2C(OC(=O)Cc2ccc(O)cc2)C1	CC1=C2C(=O)C=C(CO)C2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1	NCGC00385396-01_C23H24O7_Benzeneacetic acid, 4-hydroxy-, (3S,3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxoazuleno[4,5-b]furan-4-yl ester	NCGC00385396-01_C23H24O7_Benzeneacetic acid, 4-hydroxy-, (3S,3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxoazuleno[4,5-b]furan-4-yl ester;NCGC00385396-01;[(3R,3aR,4S,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate	412.152203	1.3448799999999996	negative	nihnp	pluskal_nih_14P_E4_id
ZQIOVWYOYSNXID-UHFFFAOYSA-N	ZQIOVWYOYSNXID	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(O)C(C)(O)C2C1	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(O)C(C)(O)C2C1	DTXSID701317126	DTXSID701317126;NCGC00385391-01;126054-78-2;NCGC00385391-01_C21H38O10_2-[2,3,8-Trihydroxy-8-(hydroxymethyl)-3-methyldecahydro-5-azulenyl]-2-propanyl beta-D-glucopyranoside	450.246497	-2.1469999999999967	both	nihnp	pluskal_nih_14P_E4_id
OGCGLORCFYTCJG-SBRVMSJJSA-N	OGCGLORCFYTCJG	CC1=CCCC(C)CCOC2OC(COC3OCC(O)C(O)C3OC1=O)C(O)C(O)C2O	C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O	CHEBI:181578	CHEBI:181578;342374-86-1;NCGC00385388-01;(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-PENTAHYDROXY-12,16-DIMETHYL-3,5,10,19,24-PENTAOXATRICYCLO[18.3.1.0?,?]TETRACOS-12-EN-11-ONE;(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-Pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one;NCGC00385388-01_C21H34O11_(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-Pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.0~4,9~]tetracos-12-en-11-one	462.210112	-1.4165999999999968	both	nihnp	pluskal_nih_14P_E4_id
FSTIKTPQGMHLFJ-AIECACTBSA-N	FSTIKTPQGMHLFJ	CC1=CCCC(C)CCOC2OC(COC3OCC(O)(COC1=O)C3O)C(O)C(O)C2O	C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O	Urceolide	Urceolide;CHEBI:181670;NCGC00385390-01;(1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one;NCGC00385390-01_C21H34O11_(1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-Pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1~4,7~]tetracos-11-en-10-one	462.210112	-1.414999999999997	both	nihnp	pluskal_nih_14P_E4_id
GCMGJWLOGKSUGX-RFDVGSOASA-N	GCMGJWLOGKSUGX	CC(=O)OC1CC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C2(C)CC3OC4(CC(C)C3C12C)OCC1(C)OC14	CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](OC2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC3OC4(C[C@@H](C)C3[C@@]12C)OCC1(C)OC14	MEGxp0_001931	MEGxp0_001931;NCGC00385389-01;302335-32-6;NCGC00385389-01_C37H56O10_(2S,4aR,5aR,7R,7aR,8R,12aS,12bS,14aR)-1,1,5',7a,8,12a-Hexamethyl-2-(D-xylopyranosyloxy)hexadecahydro-2H-spiro[cyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-10,2'-[3,6]dioxabicyclo[3.1.0]hexan]-7-yl acetate	660.387348	3.710200000000001	positive	nihnp	pluskal_nih_14P_E4_id
RLAUJYFETVMGAO-DBDUXVKJSA-N	RLAUJYFETVMGAO	CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	CC(CCC1(O)OC2CC3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(O)CC5(C)C4CCC3(C)C2C1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385394-01	NCGC00385394-01;NCGC00385394-01_C44H74O19_	906.48243	-2.169299999999984	both	nihnp	pluskal_nih_14P_E4_id
RPYHJEFMMXMMHG-UURKQFHQSA-N	RPYHJEFMMXMMHG	CC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	CC(CCC1(O)OC2CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C2C1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385395-01	NCGC00385395-01;NCGC00385395-01_C51H84O23_(3beta,22R,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside	1064.540339	-3.007299999999978	both	nihnp	pluskal_nih_14P_E4_id
OGXNFSOEIVPPSG-UHFFFAOYSA-N	OGXNFSOEIVPPSG	OCC(O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12	OCC(O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12	4531-83-3	4531-83-3;SCHEMBL17867379;DTXSID50621587;NCGC00385400-01;3,3-di-1h-indol-3-yl-1,2-propanediol;3,3-Di(1H-indol-3-yl)propane-1,2-diol;3,3-Bis(1H-indole-3-yl)-1,2-propanediol;NCGC00385400-01_C19H18N2O2_3,3-Di(1H-indol-3-yl)-1,2-propanediol	306.136828	2.1680399999999995	negative	nihnp	pluskal_nih_14P_E5_id
SBLZVJIHPWRSQQ-UHFFFAOYSA-N	SBLZVJIHPWRSQQ	COc1c(O)ccc(C2Oc3c(cc(CCCO)cc3OC)C2CO)c1	COc1c(O)ccc(C2Oc3c(cc(CCCO)cc3OC)C2CO)c1	Dihydrodehydrodiconiferyl alcohol	Dihydrodehydrodiconiferyl alcohol;28199-69-1;SCHEMBL4545346;NCGC00385401-01;3-[2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol;4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol;NCGC00385401-01_C20H24O6_4-[3-(Hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol	360.157288	0.5301299999999998	missing	nihnp	pluskal_nih_14P_E5_id
UHHVHDDICOEBTQ-QCJIOVKVSA-N	UHHVHDDICOEBTQ	CC(C=CC1(O)C2(C)COC1(C)CC(OC1OC(CO)C(O)C(O)C1O)C2)=CC(=O)O	CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2	CHEBI:181716	CHEBI:181716;NCGC00385412-01;(2Z,4E)-5-[(1R,3R,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid;NCGC00385412-01_C21H32O10_2,4-Pentadienoic acid, 5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-, (2Z,4E)-	444.199547	-0.9212999999999992	both	nihnp	pluskal_nih_14P_E5_id
DZRVGBRAMLSZDQ-HSMQXHTESA-N	DZRVGBRAMLSZDQ	COC(=O)c1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc(OC)cc1	COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1	Primeverin	Primeverin;154-60-9;methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate;Primverin, HPLC Grade;DTXSID40165506;NCGC00385068-02;Benzoic acid, 4-methoxy-2-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-, methyl ester;NCGC00385068-02_C20H28O13_Benzoic acid, 4-methoxy-2-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-, methyl ester	476.152991	-3.855729999999992	both	nihnp	pluskal_nih_14P_E5_id
NOSUBWMAOPEEBW-UHFFFAOYSA-N	NOSUBWMAOPEEBW	COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4cocc4)OC3=O)C(C)=CCC21C(=O)OC	COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4cocc4)OC3=O)C(C)=CCC21C(=O)OC	MEGxp0_000103	MEGxp0_000103;NCGC00385411-01;NCGC00385411-01_C24H28O10_Spiro[furan-3(2H),1'(4'H)-naphthalene]-4'a,5'(5'H)-dicarboxylic acid, 6'-(acetyloxy)-5-(3-furanyl)-4,5,6',7',8',8'a-hexahydro-5'-hydroxy-2'-methyl-2-oxo-, dimethyl ester	476.168247	1.95449	positive	nihnp	pluskal_nih_14P_E5_id
GXYWZNJCGCCUAH-OREVSCHSSA-N	GXYWZNJCGCCUAH	COC(=O)C(OC(C)=O)C1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5cocc5)C4(C)CCC3C1(C)C2=O	COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)C(=O)[C@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O	NCGC00385403-01	NCGC00385403-01;NCGC00385403-01_C29H34O9_7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, alpha-(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-4a,7,9,9-tetramethyl-2,10,13-trioxo-, methyl ester, (4R,4aR,7R,8S,11R)-	526.220283	3.8508900000000033	missing	nihnp	pluskal_nih_14P_E5_id
ITYAEKHTQKSNBZ-AJJOPZOVSA-N	ITYAEKHTQKSNBZ	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)C4CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385413-01	NCGC00385413-01;NCGC00385413-01_C38H58O14_(3beta,5beta,8xi,9xi,16beta)-16-Acetoxy-3-{[2,6-dideoxy-4-O-(beta-D-glucopyranosyl)-3-O-methylhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide	738.382657	1.505200000000002	both	nihnp	pluskal_nih_14P_E5_id
HBAVPWHKFSXASX-UVFOGWNSSA-N	HBAVPWHKFSXASX	C=C1C(C2=CC(=O)OC2)CCC2(O)C1CC1C2CCC2CC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CCC21C	C=C1[C@@H](C2=CC(=O)OC2)CC[C@@]2(O)[C@@H]1CC1[C@H]2CC[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](OC)[C@H]3O)CC[C@]12C	ACon1_002441	ACon1_002441;NCGC00169844-01;NCGC00169844-02;BRD-A01227777-001-01-4;NCGC00169844-02_C42H64O18_2(5H)-Furanone, 4-[(3S,4aR,6aR,6bS,9S,10aR,11bS)-3-[[O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-L-idopyranosyl]oxy]hexadecahydro-6b-hydroxy-11b-methyl-10-methylene-1H-benzo[a]fluoren-9-yl]-	856.409265	-1.4653999999999912	both	nihnp	pluskal_nih_14P_E5_id
OZFIJBRLEXJLPY-CSKARUKUSA-N	OZFIJBRLEXJLPY	CC(=CC1CCC(C)C2CCC3(C)OC123)C(=O)O	C/C(=C\C1CCC(C)C2CCC3(C)OC123)C(=O)O	CHEBI:182055	CHEBI:182055;NCGC00385428-01;NCGC00385428-01_C15H22O3_;(E)-3-(1a,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-indeno[1,7a-b]oxiren-7-yl)-2-methylprop-2-enoic acid	250.156895	3.001100000000001	missing	nihnp	pluskal_nih_14P_E6_id
DXBPINCMCBARIM-UHFFFAOYSA-N	DXBPINCMCBARIM	CN1c2ccccc2C(=O)N2CCC3c4ccccc4NC3C21	CN1c2ccccc2C(=O)N2CCC3c4ccccc4NC3C21	SCHEMBL678059	SCHEMBL678059;NCGC00385422-01;NCGC00385422-01_C19H19N3O_	305.152812	2.01566	missing	nihnp	pluskal_nih_14P_E6_id
PWNZJEITEKAROY-UCGZNOEMSA-N	PWNZJEITEKAROY	CC(C)=CC1C(COC2OC(CO)C(O)C(O)C2O)C1(C)C	CC(C)=C[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C	NCGC00385417-01	NCGC00385417-01;NCGC00385417-01_C16H28O6_	316.188589	0.0412999999999994	negative	nihnp	pluskal_nih_14P_E6_id
AARIHENRSOEJOC-DGQOTAAJSA-N	AARIHENRSOEJOC	COC(=O)CCc1c(OC2OC(CO)C(O)C(O)C2O)c(OC)c2occc2c1	COC(=O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2occc2c1	Cnidioside B methyl ester	Cnidioside B methyl ester;158500-59-5;methyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate;CnidiosideBmethylester;AKOS032948841;NCGC00385419-01;5-Benzofuranpropanoic acid, 6-(-D-glucopyranosyloxy)-7-methoxy-, methyl ester;NCGC00385419-01_C19H24O10_5-Benzofuranpropanoic acid, 6-(beta-D-glucopyranosyloxy)-7-methoxy-, methyl ester	412.136947	-1.682249999999997	both	nihnp	pluskal_nih_14P_E6_id
JARGQHMSRBODMU-AQFIFQLPSA-N	JARGQHMSRBODMU	COc1cc(C(=O)OCC2OC(OC(C)(C)C(=O)O)C(O)C(O)C2O)cc(OC)c1O	COc1cc(C(=O)OC[C@H]2O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	NCGC00385424-01	NCGC00385424-01;NCGC00385424-01_C19H26O12_	446.142426	-2.188339999999996	both	nihnp	pluskal_nih_14P_E6_id
MPYSZNHNOUOLSB-UHFFFAOYSA-N	MPYSZNHNOUOLSB	CC12CCC(C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1)C(C)(C)O2	CC12CCC(C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1)C(C)(C)O2	NCGC00385425-01	NCGC00385425-01;NCGC00385425-01_C21H36O11_	464.225762	-1.995999999999996	negative	nihnp	pluskal_nih_14P_E6_id
YCOKATFNRPZIIU-FYQRVOBBSA-N	YCOKATFNRPZIIU	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1(C)O	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O	MEGxp0_001320	MEGxp0_001320;ACon1_000111;NCGC00180871-01;NCGC00180871-02;BRD-A92976460-001-01-8;NCGC00180871-02_C30H48O6_Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3beta)-	504.345089	4.147600000000004	negative	nihnp	pluskal_nih_14P_E6_id
MXLBTWHJMNIWCZ-UDFJQBMDSA-N	MXLBTWHJMNIWCZ	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(C)(CO)C6C(O)CC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O	NCGC00385415-01	NCGC00385415-01;NCGC00385415-01_C63H102O33_3-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,16alpha)-3-{[4-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-2,6,16,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose	1386.630336	-7.555600000000027	negative	nihnp	pluskal_nih_14P_E6_id
OJUHVMFEIHLXJR-UHFFFAOYSA-N	OJUHVMFEIHLXJR	C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O	C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O	NCGC00385429-01	NCGC00385429-01;NCGC00385429-01_C20H34O3_	322.250795	4.647000000000004	negative	nihnp	pluskal_nih_14P_E7_id
QMGVPVSNSZLJIA-FVWCLLPLSA-N	QMGVPVSNSZLJIA	O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	strychnine	strychnine;57-24-9;(-)-Strychnine;Strychnidin-10-one;Strychnin;Strychninum;Sanaseed;CHEBI:28973;Strychnos;H9Y79VD43J;DTXSID6023600;Dolco mouse cereal;NSC-5365;RCRA waste number P108;Vauquline;Estricnina;Strychinos;Gopher-gitter;NSC 5365;Gopher bait;Boomer-rid;Hare-Rid;[3H]strychnine;Strychnine [NF];(4br,7as,8ar,13S,13ar,13bs)-5,6,7a,8,8a,11,13a,13b-octahydro-13H-13,14-ethano-7,9-methanooxepino(3,4-a)pyrrolo(2,3-d)carbazol-15-one;Strychnin [German];Stricnina [Italian];Caswell No. 805;Strychnine [BSI:ISO];UNII-H9Y79VD43J;HSDB 2001;NCGC00163241-01;(1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one;(4bR,7aS,8aR,13S,13aR,13bS)-5,6,7a,8,8a,11,13a,13b-octahydro-13H-13,14-ethano-7,9-methanooxepino[3,4-a]pyrrolo[2,3-d]carbazol-15-one;SY9;(-)-Strychnin;EINECS 200-319-7;UN1692;EPA Pesticide Chemical Code 076901;STRYCHNINE [MI];STRYCHNINE [ISO];STRYCHNINE [HSDB];RCRA waste no. P108;STRYCHNINE [VANDF];STRYCHNINUM [HPUS];NCIStruc1_001823;NCIStruc2_000542;STRYCHNINE [WHO-DD];SCHEMBL93798;GTPL347;CHEMBL227934;DTXCID503600;GTPL2360;MEGxp0_001768;SCHEMBL14029424;HMS2089C04;Tox21_112038;BDBM50225707;PDSP2_000441;AKOS015955688;AC-8050;CAS-57-24-9;NCGC00142530-02;NCGC00186632-01;NCGC00186632-02;(11S,18S,22S,1R,20R,21R)-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1,18>.0<2,7>.0<8 ,22>.0<11,21>.0<15,20>]tetracosa-2,4,6,14-tetraen-9-one;(4aR,4a1R,5aS,8aR,8a1S,15aS)-4a1,5,5a,7,8,8a1,15,15a-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14(4aH)-one;S0249;Strychnine, PESTANAL(R), analytical standard;C06522;AB01275436-01;Q194406;Q-100661;Strychnine, European Pharmacopoeia (EP) Reference Standard;(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one;NCGC00186632-02_C21H22N2O2_Strychnidin-10-one	334.168128	1.65718	positive	nihnp	pluskal_nih_14P_E7_id
QUVGEKPNSCFQIR-UTOQUPLUSA-N	QUVGEKPNSCFQIR	C=CCC=CCC=CCCCCCCCc1c(C(=O)O)c(O)ccc1	C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1	CHEMBL455368	CHEMBL455368;2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid;2-hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-yl-benzoicacid;2-Hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid;103904-73-0;2-hydroxy-6-((8Z,11Z)-pentadeca-8,11,14-trienyl)benzoic acid;6-[8(Z),11(Z),14-pentadecatrienyl]salicylic acid;6-{8(Z),11(Z),14-pentadecatrienyl}salicylic acid;MEGxp0_000812;SCHEMBL4142096;ACon1_001118;DTXSID70872877;CHEBI:183726;2-Pentadecyl-6-hydroxybenzoic acid;BDBM50292429;LMPK15040001;NCGC00169660-01;NCGC00169660-02;Q527648;(15:3)-Anacardic acid, >=85% (LC/MS-ELSD);BRD-K93380348-001-01-8;6[8''(Z ),11''(Z ),14''-pentadecatrienyl]salicylicacid;NCGC00169660-02_C22H30O3_2-Hydroxy-6-[(8Z,11Z)-8,11,14-pentadecatrien-1-yl]benzoic acid	342.219495	5.480270000000006	negative	nihnp	pluskal_nih_14P_E7_id
QZIOPOIUZGGXKI-KOYXEPTDSA-N	QZIOPOIUZGGXKI	CC(=CCO)CCC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O	C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	[(2E,6E)-1-Oxo-8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl]beta-D-glucopyranoside	[(2E,6E)-1-Oxo-8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl]beta-D-glucopyranoside;CHEMBL4434883;CHEBI:181062;NCGC00385441-01;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate;NCGC00385441-01_C16H26O8_beta-D-Glucopyranose, 1-O-[(2E,6E)-8-hydroxy-2,6-dimethyl-1-oxo-2,6-octadien-1-yl]-	346.162768	-1.0054	both	nihnp	pluskal_nih_14P_E7_id
NVTNXPADRDASMP-BHELATFJSA-N	NVTNXPADRDASMP	CCC=CCCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	CC/C=C\CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	(Z)-3-Hexenylvicianoside	(Z)-3-Hexenylvicianoside;CHEBI:181238;NCGC00385430-01;(2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol;NCGC00385430-01_C17H30O10_(3Z)-3-Hexen-1-yl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside	394.183897	-2.3774999999999973	both	nihnp	pluskal_nih_14P_E7_id
ZPRHCDZDUFZRGH-UHFFFAOYSA-N	ZPRHCDZDUFZRGH	COc1cc(C2c3cc4c(OCO4)c(O)c3CC(CO)C2C(=O)O)cc(OC)c1O	COc1cc(C2c3cc4c(OCO4)c(O)c3CC(CO)C2C(=O)O)cc(OC)c1O	NCGC00385432-01	NCGC00385432-01;NCGC00385432-01_C21H22O9_	418.126382	-1.097589999999999	negative	nihnp	pluskal_nih_14P_E7_id
KJIWCKSQHHNTTL-CTAUWVKESA-N	KJIWCKSQHHNTTL	O=C1c2c(cc(O)cc2OC2OC(CO)C(O)C(O)C2O)OC1(O)Cc1ccc(O)cc1	O=C1c2c(cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC1(O)Cc1ccc(O)cc1	Hovetrichoside C	Hovetrichoside C;CHEMBL2417913;210050-28-5;3(2H)-Benzofuranone, 4-(beta-D-glucopyranosyloxy)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-;MEGxp0_000002;ACon0_001463;ACon1_000094;DTXSID901316700;BDBM50439489;NCGC00168800-01;NCGC00168800-03;NCGC00168800-03_C21H22O11_2,6-Dihydroxy-2-(4-hydroxybenzyl)-3-oxo-2,3-dihydro-1-benzofuran-4-yl beta-D-glucopyranoside	450.116212	-3.1761599999999985	negative	nihnp	pluskal_nih_14P_E7_id
GBKBPIXSSQJOPJ-BIMCISKOSA-N	GBKBPIXSSQJOPJ	C=C1C(=O)OC2C=C(C)C(OC(C)=O)CC=C(C)CC(OC(=O)C(=CC)COC(=O)C(=CC)CO)C12	C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12	NCGC00385440-01_C27H34O9_2-Butenoic acid, 2-(hydroxymethyl)-, (2E)-2-[[[(3aR,4R,6E,9S,10Z,11aS)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl]oxy]carbonyl]-2-buten-1-yl ester, (2E)-	NCGC00385440-01_C27H34O9_2-Butenoic acid, 2-(hydroxymethyl)-, (2E)-2-[[[(3aR,4R,6E,9S,10Z,11aS)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl]oxy]carbonyl]-2-buten-1-yl ester, (2E)-	502.220283	3.042200000000001	positive	nihnp	pluskal_nih_14P_E7_id
ZKIRVBNLJKGIEM-UHFFFAOYSA-N	ZKIRVBNLJKGIEM	O=C1C=CC2OC(c3ccccc3)C(O)C2O1	O=C1C=CC2OC(c3ccccc3)C(O)C2O1	Goniothalenol	Goniothalenol;(+)-8-epi-Altholactone;NSC383482;NSC633430;B826538K051;124868-11-7;NSC633427;NSC633428;CHEMBL1968763;CHEBI:181599;3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one;NSC-383482;NSC-633430;NCGC00385442-01;NCI60_003677;3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-furo[3,2-b]pyran-5-one;3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrouro[3,2-b]pyran-5-one;NCGC00385442-01_C13H12O4_3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-5H-furo[3,2-b]pyran-5-one	232.073559	0.9142899999999998	missing	nihnp	pluskal_nih_14P_E8_id
IXRKDGGGFFCRIR-UHFFFAOYSA-N	IXRKDGGGFFCRIR	COc1cc2c(cc1)[nH]c(=O)c1c2OC(C)(C)C=C1	COc1cc2c(cc1)[nH]c(=O)c1c2OC(C)(C)C=C1	HAPLAMINE	HAPLAMINE;MLS000073264;52617-31-9;9-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one;SMR000001289;9-Methoxy-2,2-dimethyl-2,6-dihydro-pyrano[3,2-c]quinolin-5-one;TNP00205;Opera_ID_1486;CBMicro_015460;Cambridge id 5255761;Oprea1_154408;Oprea1_706653;Oprea1_832596;SCHEMBL257952;cid_648601;CHEMBL1488010;BDBM36843;CHEBI:182487;DTXSID701346933;HMS2387D11;HMS3561F11;9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one;STL443725;5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-9-methoxy-2,2-dimethyl-;AKOS005223971;CCG-202816;NCGC00017285-01;NCGC00017285-02;NCGC00017285-03;NCGC00017285-04;NCGC00017285-04!HAPLAMINE;NCGC00017285-06;NCGC00033691-02;NCGC00033691-03;BIM-0015490.P001;BRD-K54293982-001-18-5;Q63408972;9-methoxy-2,2-dimethyl-2H-pyrano[3,2-c]quinolin-5(6H)-one;N~1~-(sec-butyl)-N~4~-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-1,4-dicarboxamide;NCGC00017285-06_C15H15NO3_9-Methoxy-2,2-dimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinolin-5-one	257.105193	2.21284	positive	nihnp	pluskal_nih_14P_E8_id
CWAJEURPJYKGRL-UHFFFAOYSA-N	CWAJEURPJYKGRL	CC1=C2CC3OC3(C)CCC3OC3(C)CC2OC1=O	CC1=C2CC3OC3(C)CCC3OC3(C)CC2OC1=O	CHEBI:181167	CHEBI:181167;NCGC00381407-02;NCGC00381407-01!;5,10,15-Trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadec-1(15)-en-14-one;NCGC00381407-02_C15H20O4_1a,5,7a-Trimethyl-2,2a,6,6a,7a,8,9,9a-octahydrobisoxireno[4,5:8,9]cyclodeca[1,2-b]furan-4(1aH)-one	264.136159	2.1173	negative	nihnp	pluskal_nih_14P_E8_id
MWDNWQAVYQDZQI-UHFFFAOYSA-N	MWDNWQAVYQDZQI	CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3O	CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3O	71305-94-7	71305-94-7;Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl-;1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one;DTXSID20991608;CHEBI:182842;NCGC00385445-01;1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]uran-3-one;3,4,8-Trihydroxy-6,6,8-trimethyl-4,4a,5,6,7,7a,8,9-octahydroazuleno[5,6-c]furan-1(3H)-one;4,4a,5,6,7,7a,8,9-Octahydro-3,4,8-trihydroxy-6,6,8-trimethylazuleno[5,6-c]furan-1(3H)-one;NCGC00385445-01_C15H22O5_3,4,8-Trihydroxy-6,6,8-trimethyl-4,4a,5,6,7,7a,8,9-octahydroazuleno[5,6-c]furan-1(3H)-one	282.146724	0.7262	negative	nihnp	pluskal_nih_14P_E8_id
YOELDOOOBJSHSZ-SRFZOMHBSA-N	YOELDOOOBJSHSZ	CC(=O)OC1CC(OC(C)=O)C2(C)C(CCC34OC3C3=C(C)C(=O)OC3CC42)C1(C)C	CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@H]42)C1(C)C	Gelomulide N	Gelomulide N;[(1S,3R,8R,10S,11R,12S,14S,16R)-12-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate;CHEBI:189294;AKOS032962643;NCGC00347704-02;NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)-	432.214803	3.095400000000001	missing	nihnp	pluskal_nih_14P_E8_id
AMOGMTLMADGEOQ-RMSDWIEMSA-N	AMOGMTLMADGEOQ	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O	C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O	NCGC00385448-01	NCGC00385448-01;NCGC00385448-01_C20H24O11_(1R,3R,7S,8S,9R,10S,11R,13S,16S,17R)-6,9,12,17-Tetrahydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,18-trione	440.131862	-2.3986999999999967	negative	nihnp	pluskal_nih_14P_E8_id
DBNSETUPZTZJFY-UHFFFAOYSA-N	DBNSETUPZTZJFY	CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O	CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O	ACon1_000955	ACon1_000955;NCGC00169194-02;BRD-A38642367-001-01-7;NCGC00169194-02_C25H28N4O4_3-[(2-Benzyl-9-hydroxy-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl)methyl]-6-isopropyl-2,5-piperazinedione	448.211055	0.3006700000000007	both	nihnp	pluskal_nih_14P_E8_id
JNPXCTROEJQHKD-APAPHXOESA-N	JNPXCTROEJQHKD	C=CC1C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)OC=C2C(=O)OCCC21	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21	6'-O-beta-D-Apiofuranosylsweroside	6'-O-beta-D-Apiofuranosylsweroside;266678-59-5;Sweroside, 6'-O-beta-D-apiofuranosyl-;6'-O-|A-Apiofuranosylsweroside;6'-O-beta-Apiofuranosylsweroside;(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one;6-O-ss-D-Apiofuranosylsweroside;DTXSID001345734;HY-N5094;Sweroside,6'-O-beta-D-apiofuranosyl-;NCGC00347644-02;CS-0032413;NCGC00347644-02_C21H30O13_(4aS,5R,6S)-1-Oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	490.168641	-3.126699999999995	both	nihnp	pluskal_nih_14P_E8_id
KBGNBPGXVKPRQI-UHFFFAOYSA-N	KBGNBPGXVKPRQI	COc1cc2c3c(cc4ccccc4c3c1O)NC2=O	COc1cc2c3c(cc4ccccc4c3c1O)NC2=O	Piperolactam A	"Piperolactam A;Aristolactam FI;112501-42-5;Aristolactam F1;Dibenz[cd,f]indol-4(5H)-one, 1-hydroxy-2-methoxy-;15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one;1-Hydroxy-2-methoxydibenz(cd,f)indol-4(5H)-one;""1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-one; Aristololactam FI"";1-Hydroxy-2-methoxy-Dibenz(cd,f)indol-4(5H)-one;1-Hydroxy-2-methoxy-Dibenz[cd,f]indol-4(5H)-one;Dibenz(cd,f)indol-4(5H)-one, 1-hydroxy-2-methoxy-;CHEMBL387864;DTXSID90150083;CHEBI:174488;AKOS028108734;NCGC00385457-01;1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-one, 9CI;B0005-189391;NCGC00385457-01_C16H11NO3_1-Hydroxy-2-methoxydibenzo[cd,f]indol-4(5H)-one;15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one"	265.073893	1.0559199999999995	both	nihnp	pluskal_nih_14P_E9_id
QJALTHDWQWOLLT-ZBGLXGBJSA-N	QJALTHDWQWOLLT	C=C(CCOC1OC(CO)C(O)C(O)C1O)C(=O)O	C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O	2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid	2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid;Securiterpenoside;479677-95-7;CHEBI:189466;NCGC00385455-01;NCGC00385455-01_C11H18O8_4-(beta-D-Glucopyranosyloxy)-2-methylenebutanoic acid	278.100168	-2.1661999999999995	both	nihnp	pluskal_nih_14P_E9_id
LZMRDTLRSDRUSU-SJORKVTESA-N	LZMRDTLRSDRUSU	COc1cc2c(cc1)C1Oc3cc4c(cc3C1(O)CO2)OCO4	COc1cc2c(cc1)[C@H]1Oc3cc4c(cc3[C@@]1(O)CO2)OCO4	(+)-pisatin	(+)-pisatin;Pisatin;469-01-2;V6L86DZ4N3;CHEMBL1784262;CHEBI:67347;6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpan;6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR-cis)-;(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol;16-Methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol;UNII-V6L86DZ4N3;(R,R)-PISATIN;PISATIN, (+)-;MEGxp0_001256;DTXSID301024898;BDBM50345340;LMPK12070126;(+)-(6AR,11AR)-PISATIN;NCGC00347650-02;Q17325709;(6aR,cis)-6a-hydroxy-3-methoxy-8,9-methylenedioxy peterocarpan;(6aR,cis)-3-methoxy-6H-(1,3)dioxolo(3,2-c)(1)benzopyran-6a(12aH)-ol;(6aR,12aR)-3-methoxy-6H-[1.3]-dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol;6H-(1,3)DIOXOLO(5,6)BENZOFURO(3,2-C)(1)BENZOPYRAN-6A(12AH)-OL, 3-METHOXY-, (6AR,12AR)-;NCGC00347650-02_C17H14O6_6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR,12aR)-	314.079038	-0.28387	missing	nihnp	pluskal_nih_14P_E9_id
MOLPUWBMSBJXER-NRSGSQFTSA-N	MOLPUWBMSBJXER	CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231	CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@]213	(-)-Bilobalide	(-)-Bilobalide;(1R,4R,7R,8S,9R,11R)-9-Tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione;(1S,4R,7S,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione;33570-04-6;AKOS037514571;NCGC00385451-01;NCGC00385451-01_C15H18O8_(3aS,5aR,8S,8aS,9R,10aS)-8,9-Dihydroxy-9-(2-methyl-2-propanyl)dihydro-9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione	326.100168	-0.7438	negative	nihnp	pluskal_nih_14P_E9_id
CJDRUOGAGYHKKD-RPVHCMHVSA-N	CJDRUOGAGYHKKD	CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O	CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@H]1O	NCGC00385454-01	NCGC00385454-01;NCGC00385454-01_C20H26N2O2_Ajmalan-17,21-diol, (17R,21alpha)-	326.199428	1.1191799999999996	positive	nihnp	pluskal_nih_14P_E9_id
QXPNJMHRUZCEAP-OVOCMQAOSA-N	QXPNJMHRUZCEAP	COc1cc2c(C(=O)OC(C)CC=CC(=O)C(O)C(O)CCC2)c(O)c1	COc1cc2c(C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@H](O)CCC2)c(O)c1	2-Hydroxy-4-methoxy-6-[(4R,5S,7Z,10S)-4,5,10-trihydroxy-6-oxo-7-undecenyl]benzoic acid mu-lactone	2-Hydroxy-4-methoxy-6-[(4R,5S,7Z,10S)-4,5,10-trihydroxy-6-oxo-7-undecenyl]benzoic acid mu-lactone;(4S,6Z,9S,10R)-9,10,18-Trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;CHEBI:182752;NCGC00347789-02;(5R,6S,8Z,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene-7,13-dione;NCGC00347789-02_C19H24O7_(3S,5Z,8S,9R)-8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10,11,12-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione	364.152203	0.4853599999999997	negative	nihnp	pluskal_nih_14P_E9_id
IQVNREJWRXOHEO-UHFFFAOYSA-N	IQVNREJWRXOHEO	C=CC(C)(C)C12CC3C(=O)NC(Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12	C=CC(C)(C)C12CC3C(=O)NC(Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12	roquefortine D	roquefortine D;MEGxm0_000337;ACon1_001592;DTXSID40894026;NCGC00180346-02;C22163;BRD-A75055874-001-01-2;(3S,5aS,10bR,11aS)-3-(1H-Imidazol-5-ylmethyl)-10b-(2-methyl-3-buten-2-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione;NCGC00180346-02_C22H25N5O2_3-(1H-Imidazol-4-ylmethyl)-10b-(2-methyl-3-buten-2-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione	391.200825	1.4632700000000003	both	nihnp	pluskal_nih_14P_E9_id
AACVPYUISGWNOU-WYMPLXKRSA-N	AACVPYUISGWNOU	CC=C(C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C	NCGC00385453-01	NCGC00385453-01;NCGC00385453-01_C53H84O20_(3beta,12beta,14beta)-3-{[beta-D-Glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate	1040.555595	2.518400000000009	missing	nihnp	pluskal_nih_14P_E9_id
JYEDISZKFNNREA-RMKNXTFCSA-N	JYEDISZKFNNREA	COc1ccc(C=CC(=O)N2CCCC2)cc1	COc1ccc(/C=C/C(=O)N2CCCC2)cc1	Piperlotine A	Piperlotine A;389572-70-7;(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one;HY-N3051;STK413182;AKOS000629579;NCGC00385460-01;CS-0023095;SR-01000412335;SR-01000412335-1;(E)-1-Pyrrolizino-3-(4-methoxyphenyl)-2-propene-1-one;(2E)-3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one;NCGC00385460-01_C14H17NO2_(2E)-3-(4-Methoxyphenyl)-1-(1-pyrrolidinyl)-2-propen-1-one	231.125929	1.81368	positive	nihnp	pluskal_nih_14P_E10_id
GQDFYCPPHMEHJL-UHFFFAOYSA-N	GQDFYCPPHMEHJL	C=C(C(=O)O)C1CCC2(C)CCC(O)C(=C)C2C1	C=C(C(=O)O)C1CCC2(C)CCC(O)C(=C)C2C1	NCGC00385464-01	NCGC00385464-01;NCGC00385464-01_C15H22O3_2-(7-Hydroxy-4a-methyl-8-methylenedecahydro-2-naphthalenyl)acrylic acid	250.156895	2.760700000000001	missing	nihnp	pluskal_nih_14P_E10_id
SCBWVOFEDKLZRF-QCDXTXTGSA-N	SCBWVOFEDKLZRF	CC=C1C[N+](C)([O-])C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC	C/C=C1/C[N+](C)([O-])C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC	NCGC00385474-01	NCGC00385474-01;NCGC00385474-01_C21H24N2O4_2,6-Methano-1H-azecino[5,4-b]indole-14-carboxylic acid, 5-ethylidene-2,3,4,5,6,7,8,9-octahydro-3-methyl-8-oxo-, methyl ester, 3-oxide, (5E)-	368.173607	2.43726	positive	nihnp	pluskal_nih_14P_E10_id
GOSBVXYBYVZYTR-XJEWBUBUSA-N	GOSBVXYBYVZYTR	C=C1C(=O)OC2C=C(C)CCC=C(C=O)C(OC)C(OC(=O)C(C)CC)C12	C=C1C(=O)OC2/C=C(\C)CCC=C(C=O)C(OC)C(OC(=O)C(C)CC)C12	NCGC00385463-01_C21H28O6_(10E)-6-Formyl-5-methoxy-10-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate	NCGC00385463-01_C21H28O6_(10E)-6-Formyl-5-methoxy-10-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate	376.188589	2.922500000000001	missing	nihnp	pluskal_nih_14P_E10_id
XGQQRJZRTBKBRM-APTQHQDLSA-N	XGQQRJZRTBKBRM	CC(=O)OC1C(=O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12	CC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12	NCGC00385462-01	NCGC00385462-01;5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid;NCGC00385462-01_C22H34O5_1-Naphthalenepentanoic acid, 4-(acetyloxy)-3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (4S,8aS)-	378.240624	4.540900000000004	both	nihnp	pluskal_nih_14P_E10_id
KBTSKABIWIUJAS-GLVOFWRWSA-N	KBTSKABIWIUJAS	C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)c3ccc(O)cc3)C12	C=C1C(O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@H]12	NCGC00385477-01	NCGC00385477-01;NCGC00385477-01_C23H26O12_(1S,4aS,7aS)-6-Hydroxy-1-{[2-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy}-7-methylene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	494.142426	-1.265919999999999	negative	nihnp	pluskal_nih_14P_E10_id
QTVCLHJYLZANIP-QRXPZTDPSA-N	QTVCLHJYLZANIP	C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C(O)C3O)C12	C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O	NCGC00385466-01	NCGC00385466-01;(1S)-1alpha-[6-O-(3,5-Dimethoxy-4-hydroxy-trans-cinnamoyl)-beta-D-glucopyranosyloxy]-6alpha-hydroxy-7-methylene-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid;NCGC00385466-01_C27H32O14_(1S,4aS,6S,7aS)-6-Hydroxy-1-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-7-methylene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	580.179206	-1.7739399999999963	negative	nihnp	pluskal_nih_14P_E10_id
GVQACOLUOBLBLO-BOSZVHHSSA-N	GVQACOLUOBLBLO	CC(=O)OCC(=O)OC1C2C(OC(=O)c3ccccc3)C(C)CC2(O)C(OC(C)=O)C2(C)C3CC(C)(C)C(=O)C3CC1(OC(C)=O)C2OC(C)=O	CC(=O)OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)C2(C)[C@H]3CC(C)(C)C(=O)[C@@H]3CC1(OC(C)=O)[C@@H]2OC(C)=O	NCGC00385467-01	NCGC00385467-01;NCGC00385467-01_C37H46O14_(1S,2R,3R,4S,5S,7R,8R,9S,10S,14R)-1,8,16-Triacetoxy-2-(2-acetoxyacetoxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0~3,7~.0~10,14~]hexadec-4-yl benzoate	714.288756	2.8395899999999994	both	nihnp	pluskal_nih_14P_E10_id
HVBQZYOWNDKXFI-UHFFFAOYSA-N	HVBQZYOWNDKXFI	CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123	CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123	CHEBI:143766	CHEBI:143766;NCGC00385483-01;NCGC00385483-01_C15H22O3_	250.156895	2.5946000000000007	negative	nihnp	pluskal_nih_14P_E11_id
FWZSWYCCQVYQJG-UHFFFAOYSA-N	FWZSWYCCQVYQJG	COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C	COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C	CHEBI:182052	CHEBI:182052;NCGC00385487-01;NCGC00385487-01_C15H21NO5_;6-(2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-5-METHYL-2,3-DIHYDROISOINDOL-1-ONE	295.141973	-0.3313300000000005	positive	nihnp	pluskal_nih_14P_E11_id
CBJRVSWMDLZAQD-SSRKZONRSA-N	CBJRVSWMDLZAQD	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C(C(=O)O)C(O)CO	C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1C/C=C(/C(=O)O)C(O)CO	CHEBI:181867	CHEBI:181867;NCGC00385481-01;(E)-4-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(1,2-dihydroxyethyl)but-2-enoic acid;NCGC00385481-01_C20H32O6_(2E)-2-(1,2-Dihydroxyethyl)-4-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-2-butenoic acid	368.219889	1.4826999999999997	negative	nihnp	pluskal_nih_14P_E11_id
XVMZDZFTCKLZTF-NRFANRHFSA-N	XVMZDZFTCKLZTF	CCC1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(OC)ccc4	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(OC)ccc4	9-Methoxycamptothecin	9-Methoxycamptothecin;39026-92-1;Camptothecin, 9-methoxy-;NSC176323;NSC-176323;(S)-4-ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione;NSC 176323;CAMPTOTHECIN,9-METHOXY;CHEMBL522112;SCHEMBL1004508;DTXSID00192292;HY-N6011;MFCD03840473;ZB1864;AKOS037514539;NCGC00385478-01;MS-26164;NCI60_001450;CS-0032150;F17695;(19S)-19-ethyl-19-hydroxy-8-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(S)-4-ethyl-4-hydroxy-10-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione;{1H-Pyrano[3',} {4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione-,} 4-ethyl-4-hydroxy-10-methoxy-, (S)-;1H-Pyrano[3',7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione-, 4-ethyl-4-hydroxy-10-methoxy-, (S)-;NCGC00385478-01_C21H18N2O5_1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-methoxy-, (4S)-	378.121572	1.55311	positive	nihnp	pluskal_nih_14P_E11_id
GXMVUJPIUWLNDG-MJJXSLNDSA-N	GXMVUJPIUWLNDG	CC=C(C)C(=O)OC1CC(OC(=O)C(C)=CC)C2(C)C3C(=O)C=C(C)C2C3C1(C)C	C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)C3C(=O)C=C(C)C2C3C1(C)C	MEGxp0_001531	MEGxp0_001531;ACon0_000025;NCGC00385486-01;NCGC00385486-01_C25H34O5_2-Butenoic acid, 2-methyl-, (2R,3R,5R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.0~2,8~]undec-9-ene-3,5-diyl ester, (2Z,2'Z)-	414.240624	4.569800000000004	missing	nihnp	pluskal_nih_14P_E11_id
PNUZTGLWURTQTO-OPSPQWEKSA-N	PNUZTGLWURTQTO	C=CC1(C)CC(O)C2C(C)C(=O)OC2C1C(C)=COC1OC(CO)C(O)C(O)C1O	C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385479-01	NCGC00385479-01;NCGC00385479-01_C21H32O9_	428.204633	-0.5424999999999995	both	nihnp	pluskal_nih_14P_E11_id
PFYKDKMYQRWRGF-GOTSBHOMSA-N	PFYKDKMYQRWRGF	C=CC(C)(C)c1c(CC2NC(=O)C(Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1	C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1	CHEMBL2448174	CHEMBL2448174;NCGC00385485-01;(3S)-3alpha-(1H-Indole-3-ylmethyl)-6alpha-[2-(1,1-dimethyl-2-propenyl)-1H-indole-3-ylmethyl]piperazine-2,5-dione;NCGC00385485-01_C27H28N4O2_(3S,6S)-3-(1H-Indol-3-ylmethyl)-6-{[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]methyl}-2,5-piperazinedione	440.221226	2.8602300000000005	both	nihnp	pluskal_nih_14P_E11_id
ATAIRWBABKGUFL-HVHNYWLFSA-N	ATAIRWBABKGUFL	CC=CC=CC1=C2C(=O)C3(C)C4C(C(=O)CC(O)C=CC)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O	C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O	NCGC00385480-01	NCGC00385480-01;NCGC00385480-01_C28H32O8_	496.209718	2.3632000000000004	both	nihnp	pluskal_nih_14P_E11_id
XYYAFLHHHZVPRN-GXTWGEPZSA-N	XYYAFLHHHZVPRN	CC1=C2C(=O)OC(c3cocc3)C2(C)CCC1	CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CCC1	Fraxinellone	Fraxinellone;28808-62-0;(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one;NSC638730;Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-;(3R,3aS)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one;1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-;(3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one;1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-;2HP328XN7C;CHEMBL257170;SCHEMBL17503653;DTXSID30951450;Fraxinellone, >=98% (HPLC);CHEBI:181043;HMS3886L16;HY-N0242;MFCD11101451;s9100;AKOS021768192;CCG-266803;NSC-638730;NCGC00385492-01;NCGC00385492-02;AC-35090;BS-16428;NCI60_012928;CS-0008274;F1187;A13918;A876614;Q-100363;(3R*,3aR*)-3-(3-furanyl)-3a,4,5,6- tetrahydro-3a,7-dimethyl-2-benzofuran-1(3H)-one;(3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone;(3R,3aR)-3-(uran-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzouran-1-one;(3S,3aR)-3-(3-furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone;3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one;NCGC00385492-01_C14H16O3_(3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one	232.109944	3.3294900000000016	missing	nihnp	pluskal_nih_14P_E12_id
QHMVDJGMBDTIEY-DHMWGJHJSA-N	QHMVDJGMBDTIEY	C=C(C(=O)O)C1CCC2(C)CCC(O)C2(C(C)=O)C1	C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1	Cyperanic acid	Cyperanic acid;117869-89-3;2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid;1H-Indene-5-aceticacid, 3a-acetyloctahydro-3-hydroxy-7a-methyl-a-methylene-, (3S,3aR,5R,7aS)-;3beta-Hydroxyisoiphion-11(13)-en-12-oic acid;SCHEMBL19419905;ACon1_001588;DTXSID30922569;CHEBI:181357;NCGC00180350-01;NCGC00180350-02;BRD-K30690667-001-01-9;2-(3a-Acetyl-3-hydroxy-7a-methyloctahydro-1H-inden-5-yl)prop-2-enoic acid;1H-Indene-5-acetic acid, 3a-acetyloctahydro-3-hydroxy-7a-methyl-alpha-methylene-, (3S,3aR,5R,7aS)-;NCGC00180350-02_C15H22O4_2-[(3S,3aR,5R,7aS)-3a-Acetyl-3-hydroxy-7a-methyloctahydro-1H-inden-5-yl]acrylic acid	266.151809	2.1637000000000004	both	nihnp	pluskal_nih_14P_E12_id
CNNXMGXBAZQZDE-HHMSBIESSA-N	CNNXMGXBAZQZDE	OCC1OC(OCC=Cc2ccc(O)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](OC/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Sachaliside	Sachaliside;Sachaliside 1;(E)-Triandrin;Sachaliside, (-)-;132294-76-9;UNII-7WNF6LR591;7WNF6LR591;beta-D-Glucopyranoside, 3-(4-hydroxyphenyl)-2-propenyl, (E)-;beta-D-Glucopyranoside, (2E)-3-(4-hydroxyphenyl)-2-propen-1-yl;Triandrin;beta-D-Glucopyranoside, 3-(4-hydroxyphenyl)-2-propen-1-yl;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((E)-3-(4-hydroxyphenyl)allyl)oxy)tetrahydro-2H-pyran-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol;19764-35-3;MEGxp0_001501;CHEMBL3581238;CHEBI:181987;NCGC00385488-01;Q27268953;.BETA.-D-GLUCOPYRANOSIDE, (2E)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-YL;.BETA.-D-GLUCOPYRANOSIDE, 3-(4-HYDROXYPHENYL)-2-PROPENYL, (E)-;NCGC00385488-01_C15H20O7_beta-D-Glucopyranoside, (2E)-3-(4-hydroxyphenyl)-2-propen-1-yl	312.120903	-1.2952200000000005	missing	nihnp	pluskal_nih_14P_E12_id
SJRACCTZSAUMGO-WIMVFMHDSA-N	SJRACCTZSAUMGO	COc1c2ccoc2cc2c1c(=O)cc(COC1OC(CO)C(O)C(O)C1O)o2	COc1c2ccoc2cc2c1c(=O)cc(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)o2	KHELLOSIDE	KHELLOSIDE;Khellol glucoside;Khellinin;17226-75-4;Khellenin;Khellolglucoside;ZX4FRZ5WJP;NSC-82907;4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one;Khellosidum;Quelosido;7-Hydroxymethyl-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one glucoside;Khelloside [INN:DCF];UNII-ZX4FRZ5WJP;Khellosidum [INN-Latin];Quelosido [INN-Spanish];AC1L9C0T;Khellol beta-D-glucopyranoside;EINECS 241-263-3;NSC 82907;KHELLOSIDE [INN];SureCN2110571;KHELLOL GLUCOSIDE [MI];Khelloside (Khellol-glucoside);CHEBI:6134;SCHEMBL2110571;CHEMBL3989710;DTXSID40878402;MolPort-001-740-502;ZINC04097843;Khelloside, >=95% (LC/MS-ELSD);5H-Furo(3,2-g)(1)benzopyran-5-one, 7-((beta-D-glucopyranosyloxy)methyl)-4-methoxy-;NCGC00385505-01;C09011;Glucopyranoside, (4-methoxy-5-oxo-5H-furo(3,2-g)(1)benzopyran-7-yl)methyl, beta-D-;4-Methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-5H-furo[3,2-g]chromen-5-one;4-methoxy-7-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5H-furo[3,2-g]chromen-5-one;4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]furo[3,2-g]chromen-5-one;NCGC00385505-01_C19H20O10_(4-Methoxy-5-oxo-5H-furo[3,2-g]chromen-7-yl)methyl beta-D-glucopyranoside	408.105647	-0.6097700000000004	both	nihnp	pluskal_nih_14P_E12_id
TYDBFNAOFZIICW-UHFFFAOYSA-N	TYDBFNAOFZIICW	CC(C)CC(=O)c1c(O)c2c(cc1O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C	CC(C)CC(=O)c1c(O)c2c(cc1O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C	6,8-DIHYDROXY-2,2,4,4-TETRAMETHYL-7-(3-METHYLBUTANOYL)-9-(2-METHYLPROPYL)-9H-XANTHENE-1,3-DIONE	6,8-DIHYDROXY-2,2,4,4-TETRAMETHYL-7-(3-METHYLBUTANOYL)-9-(2-METHYLPROPYL)-9H-XANTHENE-1,3-DIONE;CHEMBL4289202;CHEBI:191007;CCG-205908;Rhodomyrtone, >=95% (LC/MS-ELSD);NCGC00347528-02;6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methyl-1-oxobutyl)-9-(2-methylpropyl)-4,9-dihydro-1 h-xanthene-1,3(2 h)-di-one;NCGC00347528-02_C26H34O6_1H-Xanthene-1,3(2H)-dione, 4,9-dihydro-6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methyl-1-oxobutyl)-9-(2-methylpropyl)-	442.235539	3.8103500000000032	negative	nihnp	pluskal_nih_14P_E12_id
PAEOIXITAYMQRF-BYSCJPLWSA-N	PAEOIXITAYMQRF	COc1cccc2cc3c(c(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c12)C(C)OC3=O	COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O	NCGC00347532-02	NCGC00347532-02;NCGC00347532-02_C26H32O14_Naphtho[2,3-c]furan-1(3H)-one, 4-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-methoxy-3-methyl-	568.179206	-3.379959999999997	both	nihnp	pluskal_nih_14P_E12_id
WBCMGDNFDRNGGZ-BVLLVSGJSA-N	WBCMGDNFDRNGGZ	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21C=C(C(C)OC(=O)C=Cc2ccc(O)cc2)C(=O)O1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1	NCGC00169779-03	NCGC00169779-03;NCGC00169779-03_C30H32O14_Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4'-[(1S)-1-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethyl]-5'-oxo-, methyl ester, (1S,4aS,7R,7aS)-	616.179206	-0.9261199999999976	positive	nihnp	pluskal_nih_14P_E12_id
BGABBPGRYJSRGX-ILHDQTQSSA-N	BGABBPGRYJSRGX	CC(=O)OC1CC2C3(C)CC(O)C(C4(C)CCC(C(C)(C)O)O4)C3(C)CCC23CC32CCC(OC3OCC(O)C(O)C3O)C(C)(C)C12	CC(=O)O[C@H]1C[C@@H]2[C@]3(CC[C@]4(C)[C@@H](C5(C)CCC(C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]12	NCGC00385494-01	NCGC00385494-01;NCGC00385494-01_C37H60O10_	664.418648	3.4707000000000017	missing	nihnp	pluskal_nih_14P_E12_id
QXAYVHFIMKYRKA-UHFFFAOYSA-N	QXAYVHFIMKYRKA	CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1cocc1	CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1cocc1	NCGC00385290-01	NCGC00385290-01;7-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one;NCGC00385290-01_C20H26O4_1H-Naphtho[1,8a-c]furan-3(5H)-one, 7-[2-(3-furanyl)ethyl]-6,6a,7,8,9,10-hexahydro-5-hydroxy-7,8-dimethyl-	330.183109	3.4440900000000028	negative	nihnp	pluskal_nih_14P_G2_id
SWVDNEGGBBYXGS-UWVAXJGDSA-N	SWVDNEGGBBYXGS	CC(C)c1c(O)c(O)c2c(c1)C(=O)C1OC(=O)C23CCCC(C)(C)C13	CC(C)c1c(O)c(O)c2c(c1)C(=O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13	Galdosol	Galdosol;52591-18-1;SCHEMBL4194868;CHEMBL4098794;DTXSID301346717;NCGC00385289-01;(1R,9S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-8,15-dione;NCGC00385289-01_C20H24O5_(6beta)-11,12-Dihydroxy-6,20-epoxyabieta-8(14),9(11),12-triene-7,20-dione	344.162374	2.3180500000000004	negative	nihnp	pluskal_nih_14P_G2_id
OOJGKIYLKJDMTJ-UHFFFAOYSA-N	OOJGKIYLKJDMTJ	COC(=O)C1(C)CCCC2(C)c3c(cc(C(C)C)cc3)C(O)C(O)C12	COC(=O)C1(C)CCCC2(C)c3c(cc(C(C)C)cc3)C(O)C(O)C12	NCGC00385292-01	NCGC00385292-01;NCGC00385292-01_C21H30O4_	346.214409	3.2908700000000017	missing	nihnp	pluskal_nih_14P_G2_id
OGFXBIXJCWAUCH-UHFFFAOYSA-N	OGFXBIXJCWAUCH	COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(CO)C2CO)c1	COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(CO)C2CO)c1	SCHEMBL10034083	"SCHEMBL10034083;""Isolariciresinol (6CI); (+)-Cyclolariciresinol; (+)-Isolariciresinol; Isolariciresinol, (+)-; -Conidendryl alcohol"";ZINC00689725;NCGC00385293-01;4-(3-Methoxy-4-hydroxyphenyl)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-bismethanol;NCGC00385293-01_C20H24O6_8-(4-Hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydro-2-naphthalenol"	360.157288	0.0062299999999998	missing	nihnp	pluskal_nih_14P_G2_id
OSUSRWMGHUUXBY-OHWUEDFNSA-N	OSUSRWMGHUUXBY	CC(=O)C=C=C1C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)O	CC(=O)C=C=C1C(C)(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)O	CHEBI:180933	CHEBI:180933;NCGC00385291-01;4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-3-Buten-2-one;4-(2-hydroxy-2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)but-3-en-2-one;NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-	386.194068	-0.587	both	nihnp	pluskal_nih_14P_G2_id
NCALAYAMQHIWMN-UHFFFAOYSA-N	NCALAYAMQHIWMN	CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc12	CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc12	Psychotrin	Psychotrin;MEGxp0_001991;CHEBI:181080;NCGC00385294-01;1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-6-ol;NCGC00385294-01_C28H36N2O4_6-Isoquinolinol, 1-[(3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl)methyl]-3,4-dihydro-7-methoxy-	464.267508	2.7303200000000007	positive	nihnp	pluskal_nih_14P_G2_id
ZWUABKNXVCUVCG-HHPBHMTBSA-N	ZWUABKNXVCUVCG	C=C1CCC2C(C)(CO)C(OC3OC(CO)C(O)C(O)C3O)CCC2(C)C1CC=C1C(=O)OCC1O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	3-O-beta-D-Glucopyranosylandrographolide	3-O-beta-D-Glucopyranosylandrographolide;CHEMBL472835;CHEBI:167804;NCGC00385288-01;(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one;869384-84-9;NCGC00385288-01_C26H40O10_(1R,2R,4aS,5R,8aS)-1-(Hydroxymethyl)-5-{(2E)-2-[(4S)-4-hydroxy-2-oxodihydro-3(2H)-furanylidene]ethyl}-1,4a-dimethyl-6-methylenedecahydro-2-naphthalenyl beta-D-glucopyranoside	512.262147	-0.2131999999999986	negative	nihnp	pluskal_nih_14P_G2_id
NEFYSBQJYCICOG-RJRZVDSCSA-N	NEFYSBQJYCICOG	CC1OC(=O)C(C)C1CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C	MEGxp0_001059	MEGxp0_001059;ACon0_000321;ACon1_001091;NCGC00169685-01;NCGC00169685-02;BRD-A14093293-001-01-0;NCGC00169685-02_C29H44O8_Stigmast-7-ene-6,26-dione, 26,28-epoxy-2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,9xi,22R,24S,25S,28R)-	520.303618	1.8905999999999992	negative	nihnp	pluskal_nih_14P_G2_id
FBMORZZOJSDNRQ-GLQYFDAESA-N	FBMORZZOJSDNRQ	C=C1CCCC2(C)CC3(O)OC(=O)C(C)=C3CC12	C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	Atractylenolide III	"Atractylenolide III;73030-71-4;AtractylenolideIII;Codonolactone;8-Hydroxyasterolide;CHEMBL486961;CHEBI:69958;(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one;8beta-Hydroxyasterolide;Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-,(4aS,8aR,9aS)-;Icodonolactone;HSDB 8108;Atractylenolide beta;Atractylenolide-III;atractylenolide cento;8b-Hydroxyasterolide;Atractylodes japonica;MFCD00238543;SCHEMBL19082784;DTXSID50223308;""ICodonolactone;8-Hydroxyasterolide"";BCP18761;HY-N0203;BDBM50241945;s9313;AKOS015897171;Atractylenolide III, >=98% (HPLC);CCG-266941;CS-3671;NCGC00385304-01;AC-34013;AS-77621;Naphtho(2,3-b)furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, (4aS,8aR,9aS)-;C17887;Q-100798;Q27138303;Z3234884883;(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one;(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one;aphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, (4aS,8aR,9aS)-;NCGC00385304-01_C15H20O3_(4aS,8aR,9aS)-9a-Hydroxy-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one"	248.141244	2.7047000000000008	missing	nihnp	pluskal_nih_14P_G3_id
OCDVJJQZCCOISH-WTBCFXLOSA-N	OCDVJJQZCCOISH	C=C(C(=O)O)C1CC2(C)C(O)CCC23OC1CC3C	C=C(C(=O)O)[C@H]1C[C@]2(C)[C@@H](O)CC[C@]23O[C@H]1C[C@@H]3C	NCGC00385301-01	NCGC00385301-01;NCGC00385301-01_C15H22O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-1-hydroxy-4,8a-dimethyl-alpha-methylene-, (1S,3aR,4S,6S,7R,8aR)-	266.151809	1.9719	negative	nihnp	pluskal_nih_14P_G3_id
PRZVXHGUJJPSME-UHFFFAOYSA-N	PRZVXHGUJJPSME	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O	AKOS037514686	AKOS037514686;NCGC00385299-01;FT-0698493;Methyl 1-(hexopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate #;NCGC00385299-01_C17H24O11_Cyclopenta[c]pyran-4-carboxylic acid, 1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, methyl ester	404.131862	-2.827699999999998	both	nihnp	pluskal_nih_14P_G3_id
BUQQDANPHQFSEK-QBCFYRCNSA-N	BUQQDANPHQFSEK	COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(COC3OC(CO)C(O)C(O)C3O)C2CO)c1	COc1c(O)ccc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2CO)c1	DTXSID501254657	DTXSID501254657;NCGC00385296-01;(?)-Isolariciresinol 2a-O-beta-D-glucopyranoside;(+)-Isolariciresinol-3alpha-O-beta-D-glucopyranoside;63358-11-2;NCGC00385296-01_C26H34O11_[(2R,3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranoside	522.210112	-2.1695699999999967	both	nihnp	pluskal_nih_14P_G3_id
KJMIDUOUTLARSE-RQZCZNQQSA-N	KJMIDUOUTLARSE	CC(=O)OCC12C(OC(C)=O)C(=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1c(nccc1)C(C)C(C)C(=O)OC(C(O)C2OC(C)=O)C4(C)O	CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O	CHEBI:182563	CHEBI:182563;NCGC00385297-01;[(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-19,21,24-triacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate;NCGC00385297-01_C34H41NO16_(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-20-(Acetoxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0~1,20~.0~3,23~.0~7,12~]pentacosa-7,9,11-triene-19,21,24-triyl triacetate	719.242534	-0.0093199999999963	both	nihnp	pluskal_nih_14P_G3_id
GARAEILXWIXANX-PWAFXCAHSA-N	GARAEILXWIXANX	CC(=O)OCC12C(OC(C)=O)C(=O)C3C(O)C14OC3(C)COC(=O)c1c(nccc1)C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O	CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O	NCGC00385298-01	NCGC00385298-01;NCGC00385298-01_C34H41NO16_(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-20-(Acetoxymethyl)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0~1,20~.0~3,23~.0~7,12~]pentacosa-7,9,11-triene-18,19,21-triyl triacetate	719.242534	-0.0093199999999963	both	nihnp	pluskal_nih_14P_G3_id
WCMJLEULXWUCRF-QGHRCVSFSA-N	WCMJLEULXWUCRF	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1	(4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	(4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00385302-01_C42H68O14_(3beta,5xi,9xi)-3-{[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid;CHEBI:181868;73907-85-4;NCGC00385302-01	796.460907	1.8544000000000016	both	nihnp	pluskal_nih_14P_G3_id
KGNAXTMQQANFON-UHFFFAOYSA-N	KGNAXTMQQANFON	COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4c(OC5OC(CO)C(O)C(O)C5O)ccc(c4)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1	COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4c(OC5OC(CO)C(O)C(O)C5O)ccc(c4)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1	RA-XIII	RA-XIII;143277-28-5;NCGC00385295-01;NCGC00385295-01_C48H60N6O16_	976.40658	-3.1526699999999908	both	nihnp	pluskal_nih_14P_G3_id
AVFIYMSJDDGDBQ-UHFFFAOYSA-N	AVFIYMSJDDGDBQ	C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CCC12	C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CCC12	Parthenium	Parthenium;CHEMBL483219;MEGxp0_000589;SCHEMBL10028477;ACon1_000603;CHEBI:181311;7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one;NCGC00168921-01;NCGC00168921-03;7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]uran-2-one;2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-(3-oxobutyl)-;2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-(3-oxobutyl)-, [3aR-(3a.alpha.,7.beta.,8a.alpha.)]-;7-Methyl-3-methylene-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one #;NCGC00168921-03_C15H20O3_2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-(3-oxobutyl)-	248.141244	2.809700000000001	missing	nihnp	pluskal_nih_14P_G4_id
DTBOGXTYLFTPCH-JTWYTXTNSA-N	DTBOGXTYLFTPCH	O=C1CC23C=CCN4CCC5c6cc7c(cc6N1C5(CC2)C43)OCO7	O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7	NCGC00385307-01	NCGC00385307-01;NCGC00385307-01_C20H20N2O3_5H,14bH-14a,14c-Ethano-3H-[1,3]dioxolo[5,6]indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-13(14H)-one, 6,6a-dihydro-, (14aS,14cR)-	336.147392	1.05216	positive	nihnp	pluskal_nih_14P_G4_id
MRBLTWPEPGRXQN-UHFFFAOYSA-N	MRBLTWPEPGRXQN	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4(O)CO	CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4(O)CO	74365-74-5	74365-74-5;ent-16beta,17-Dihydroxy-19-kauranoic acid;MEGxp0_000122;ACon1_000987;CHEBI:189453;16,17-Dihydroxykauran-18-oic acid;NCGC00169784-01;NCGC00169784-02;ent-16EC,17-Dihydroxykauran-19-oic acid;B0005-179132;14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;NCGC00169784-02_C20H32O4_16,17-Dihydroxykauran-18-oic acid	336.23006	3.2073000000000023	negative	nihnp	pluskal_nih_14P_G4_id
BKMGDPNQILJWLI-UHFFFAOYSA-N	BKMGDPNQILJWLI	COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23	COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23	Minovincinine	Minovincinine;MEGxp0_001511;NCGC00385305-01;Q15425824;NCGC00385305-01_C21H26N2O3_Methyl 20-hydroxy-2,3-didehydroaspidospermidine-3-carboxylate	354.194343	1.98068	positive	nihnp	pluskal_nih_14P_G4_id
UVACAWVKXUAPRQ-UHFFFAOYSA-N	UVACAWVKXUAPRQ	COc1c(O)cc2c(c1)CCN(C)C1c3c(ccc4c3OCO4)CC21OC	COc1c(O)cc2c(c1)CCN(C)C1c3c(ccc4c3OCO4)CC21OC	NCGC00385306-01	NCGC00385306-01;NCGC00385306-01_C21H23NO5_	369.157623	0.6880199999999996	positive	nihnp	pluskal_nih_14P_G4_id
AOPMSFXOYJXDNJ-IRFSQMTFSA-N	AOPMSFXOYJXDNJ	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21C=C(C(C)O)C(=O)O1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1	Plumieride	Plumieride;agoniadin;511-89-7;CHEBI:8275;methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate;71A048XW8V;methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate;AC1L2HUJ;AC1Q6BJ5;UNII-71A048XW8V;NSC-609065;PLUMIERIDE [MI];SureCN419720;SCHEMBL419720;CHEMBL464470;DTXSID40199109;BDBM50480285;AKOS032948813;NSC 609065;Plumieride, >=95% (LC/MS-ELSD);NCGC00347624-02;C09797;Q27108027;(1S,2R,4AS,7AS)-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-4A,7A-DIHYDRO-4-((1S)-1-HYDROXYETHYL)-5-OXOSPIRO(CYCLOPENTA(C)PYRAN-7(1H),2(5H)-FURAN)-4-CARBOXYLIC ACID METHYL ESTER;SPIRO(CYCLOPENTA(C)PYRAN-7(1H),2'(5'H)-FURAN)-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-4A,7A-DIHYDRO-4'-((1S)-1-HYDROXYETHYL)-5'-OXO-, METHYL ESTER, (1S,2'R,4AS,7AS)-;Spiro(cyclopenta(c)pyran-7(1H),2'(5'H)-furan)-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4-(1-hydroxyethyl)-5'-oxo-, methyl ester, (1S-(1alpha,4aalpha,7alpha(R*),7aalpha))-;NCGC00347624-02_C21H26O12_Methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate	470.142426	-2.3788999999999967	negative	nihnp	pluskal_nih_14P_G4_id
VEAPYXJUYPETEO-GGOVYHONSA-N	VEAPYXJUYPETEO	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O	C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O	NCGC00385308-01	NCGC00385308-01;NCGC00385308-01_C26H38O10_	510.246497	-0.0049999999999994	negative	nihnp	pluskal_nih_14P_G4_id
AFYIWKNGSIYXCQ-WUTGLCBUSA-N	AFYIWKNGSIYXCQ	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21C=C(C(C)OC(=O)C=Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(=O)O1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)C(=O)O1	NCGC00347741-02	NCGC00347741-02;NCGC00347741-02_C36H42O19_Methyl (1S,4aS,7R,7aS)-1-(hexopyranosyloxy)-4'-[(1S)-1-({(2E)-3-[4-(hexopyranosyloxy)phenyl]-2-propenoyl}oxy)ethyl]-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate	778.232029	-3.4530199999999907	both	nihnp	pluskal_nih_14P_G4_id
LWCKQMHMTSRRAA-QGQQYVBWSA-N	LWCKQMHMTSRRAA	CC1=CCCC2=CC(OC2=O)c2c(C1)occ2C	C/C1=C\CCC2=C[C@@H](OC2=O)c2c(C1)occ2C	Linderalactone	Linderalactone;728-61-0;(R,7Z,10E)-3,11-dimethyl-4,8,9,12-tetrahydro-6H-4,7-(metheno)furo[3,2-c][1]oxacycloundecin-6-one;6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, [R-(E)]-;CHEBI:69074;6H-4,7-Methenofuro(3,2-c)oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (R-(E))-;CHEMBL1080239;HY-N0781;MFCD12031632;AKOS015897170;NCGC00385309-01;AC-34847;MS-23457;CS-0009799;A14500;C17425;Q27137414;(1R,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.0?,?]pentadeca-2(6),3,8,12(15)-tetraen-13-one;(1R,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one;6H-4,7-Methenofuro(3,2-c)oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R,10E)-;Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6.alpha.-hydroxy-, .gamma.-lactone, (E)-(+)-;Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6alpha-hydroxy-, gamma-lactone, (E)-(+)-;NCGC00385309-01_C15H16O3_(1R)-3,8-Dimethyl-5,14-dioxatricyclo[10.2.1.0~2,6~]pentadeca-2(6),3,8,12(15)-tetraen-13-one	244.109944	3.2307900000000016	missing	nihnp	pluskal_nih_14P_G5_id
GAUPAOVCTWBVKC-WBGFTGLFSA-N	GAUPAOVCTWBVKC	C=C1C(=O)OC2CC3(C)C(O)CCC(=C)C3CC12	C=C1CC[C@@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3CC12	MEGxp0_001638	MEGxp0_001638;ACon1_002282;NCGC00169991-01;NCGC00169991-02;BRD-A92913552-001-01-0;(3aR,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;NCGC00169991-02_C15H20O3_Naphtho[2,3-b]furan-2(3H)-one, decahydro-8-hydroxy-8a-methyl-3,5-bis(methylene)-, (3aR,8R,8aR,9aR)-	248.141244	2.2114000000000003	missing	nihnp	pluskal_nih_14P_G5_id
NGPDZEACIWDCKX-WUDKWMPASA-N	NGPDZEACIWDCKX	CC1C(=O)OC2C1CCC1(C)C(=O)C=CC(C)(O)C21	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21	Vulgarin	Vulgarin;3162-56-9;Barrelin;Tauremisin;Judaicin (eudesmane naphthofuran);Judaicin;Tauremizin;TAUREMIZINE;Judaicin (sesquiterpene);(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione;CHEBI:10024;(3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione;SMR000445685;MLS000728573;MLS001185447;CHEMBL1422618;DTXSID30928884;HMS2225C10;BBL034028;STK013739;AKOS001483019;Vulgarin, >=90% (LC/MS-ELSD);3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione;Eudesm-2-en-12-oic acid, 4,6-alpha-dihydroxy-1-oxo-, gamma-lactone, (11S)-;NCGC00247310-01;NCGC00247310-02;NCGC00247310-03;Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9R,9aS,9bS)-;Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9alpha,9aalpha,9bbeta))-;VS-12384;C09600;Q27108555;(3S,3AS,5AR,9R,9AS,9BS)-9-HYDROXY-3,5A,9-TRIMETHYL-2H,3H,3AH,4H,5H,5AH,6H,9H,9AH,9BH-NAPHTHO[1,2-B]FURAN-2,6-DIONE;NCGC00247310-03_C15H20O4_(3S,3aS,5aR,9R,9aS,9bS)-9-Hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione	264.136159	1.4703	missing	nihnp	pluskal_nih_14P_G5_id
NGPDZEACIWDCKX-DHKWMEDESA-N	NGPDZEACIWDCKX	CC1C(=O)OC2C1CCC1(C)C(=O)C=CC(C)(O)C21	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	NCGC00385311-01	NCGC00385311-01;(3S)-3abeta,5,5a,9,9abeta,9balpha-Hexahydro-3beta,5aalpha,9-trimethyl-9alpha-hydroxynaphtho[1,2-b]furan-2,6(3H,4H)-dione;NCGC00385311-01_C15H20O4_(3S,3aS,5aR,9S,9aS,9bS)-9-Hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione	264.136159	1.4703	missing	nihnp	pluskal_nih_14P_G5_id
WKUOPGZYLRFCHJ-APDQSUQKSA-N	WKUOPGZYLRFCHJ	CC(C)C(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C	CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	Arnicolide C	Arnicolide C;ArnicolideC;34532-67-7;[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylpropanoate;HY-N6842;AKOS030632143;NCGC00347562-02;MS-25050;CS-0100261;E80740;NCGC00347562-02_C19H26O5_Propanoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester	334.178024	2.5331	positive	nihnp	pluskal_nih_14P_G5_id
ZJDOESGVOWAULF-OGJQONSISA-N	ZJDOESGVOWAULF	O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12	O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	Geniposidic acid	Geniposidic acid;27741-01-1;CHEBI:5301;(1R,2S,6S)-9-(HYDROXYMETHYL)-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-3-OXABICYCLO[4.3.0]NONA-4,8-DIENE-5-CARBOXYLIC ACID;(1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid;CHEMBL460031;Geniposidinsaure;geniposidic-acid;Premnosidic acid;Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-;Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-;(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid;SCHEMBL227010;DTXSID40182091;ACT03350;HY-N0010;Geniposidic acid, >=98% (HPLC);BDBM50478834;MFCD00210294;AKOS015896744;AC-8846;CCG-268347;NCGC00346663-03;AS-75051;S2413;AB01559137_03;A876868;Q-100352;Q5533206;BRD-K73771095-001-03-3;(1S,4aS,7aS)-1-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid;(1S,4aS,7aS)-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid;(1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid;Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S-(1alpha,4aalpha,7aalpha))-;NCGC00346663-03_C16H22O10_(1S,4aS,7aS)-1-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid	374.121297	-2.317499999999999	negative	nihnp	pluskal_nih_14P_G5_id
GODSXGJMZIRXOG-QAYRTFGPSA-N	GODSXGJMZIRXOG	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(OC(=O)CCc1ccc(O)cc1)CC2(C)O	COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](OC(=O)CCc1ccc(O)cc1)C[C@]2(C)O	ACon1_002219	ACon1_002219;CHEBI:182596;NCGC00179710-01;NCGC00385310-01;BRD-A60139871-001-01-4;methyl (4aS,5R,7S,7aS)-7-hydroxy-5-[3-(4-hydroxyphenyl)propanoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate;NCGC00385310-01_C26H34O13_Methyl (4aS,5R,7S,7aS)-1-(beta-D-glucopyranosyloxy)-7-hydroxy-5-{[3-(4-hydroxyphenyl)propanoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	554.199941	-1.6637199999999968	both	nihnp	pluskal_nih_14P_G5_id
XWYDFNHNSVTJFP-CSVIMRPTSA-N	XWYDFNHNSVTJFP	COC1C(O)C(C)OC(OC2C(CO)OC(OC3CC4CCC5C(CCC6(C)C(C7=CC(=O)OC7)CCC56O)C4(C)C(OC(C)=O)C3)C(O)C2O)C1O	COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O	NCGC00347358-02	NCGC00347358-02;NCGC00347358-02_C38H58O15_Card-20(22)-enolide, 1-(acetyloxy)-3-[[(1R)-4-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranosyl]oxy]-14-hydroxy-, (1beta,3beta,8xi,9xi)-	754.377571	0.4760000000000033	both	nihnp	pluskal_nih_14P_G5_id
QVMGKSVFLSTTEO-YJNKXOJESA-N	QVMGKSVFLSTTEO	C=C1CCC(O)C(=C)C(O)CC(C(=C)C)CC1O	C=C(C)[C@H]1C[C@@H](O)C(=C)CC[C@@H](O)C(=C)[C@@H](O)C1	Ageratriol	Ageratriol;38022-97-8;(1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol;DTXSID50958986;NCGC00385313-01;2,8-Dimethylidene-5-(prop-1-en-2-yl)cyclodecane-1,3,7-triol;NCGC00385313-01_C15H24O3_1,3,7-Cyclodecanetriol, 2,8-bis(methylene)-5-(1-methylethenyl)-, (1R,3S,5S,7R)-	252.172545	1.9478	missing	nihnp	pluskal_nih_14P_G6_id
KMPWYEUPVWOPIM-QAMTZSDWSA-N	KMPWYEUPVWOPIM	C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	cinchonine	"cinchonine;118-10-5;(+)-Cinchonine;D-Cinchonine;Cinchonan-9-ol, (9S)-;(8R,9S)-Cinchonine;(9S)-Cinchonan-9-ol;(+)-Cinconine;TCMDC-123933;cinchonin;(+)-cinchonin;GNF-Pf-3189;NSC-6176;V43X79NZCD;(1S)-Quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol;DTXSID6045082;CHEBI:27509;MFCD00064372;2-Quinuclidinemethanol, .alpha.-(5-vinyl-2-quinolyl)-;NSC6176;.alpha.-Quinidine;(S)-Quinolin-4-yl-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol;2-Quinuclidinemethanol, alpha-4-quinolyl-5-vinyl-;(+)-Quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol;UNII-V43X79NZCD;(S)-quinolin-4-yl((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol;CAS-118-10-5;NSC 6176;EINECS 204-234-6;CINCHORINE;CINCHONINE [MI];AI3-09058;Prestwick3_000608;2-Quinuclidinemethanol, .alpha.-4-quinolyl-5-vinyl-;(+)-Cinchonine, 85%;CINCHONINE [WHO-DD];""(+)-Cinchonine; >99%"";BSPBio_000516;MLS002153907;SCHEMBL158394;alpha-(5-Vinyl-2-quinuclidinyl)-4-quinolinemethanol;2-Quinuclidinemethanol, alpha-(5-vinyl-2-quinolyl)-;BPBio1_000568;CHEMBL588619;MEGxp0_001905;ACon0_001352;ACon1_000336;DTXCID801474963;HMS2096J18;HMS2235N18;HY-Y0152;Tox21_110009;(+)-Cinchonine, analytical standard;BDBM50370411;AKOS015895982;LA40221;NCGC00013067-01;NCGC00169174-01;NCGC00169174-02;NCGC00262542-03;DS-15267;NCI60_005298;SMR001233256;Cinchonine, crystallized, >=98.0% (NT);AB00374715;CS-0008420;O10016;WLN: T66 BNJ EYQ-DT66 A B CNTJ A1U1;Q2972710;BRD-K90268819-001-03-4;(S)-4-quinolyl-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol;(S)-quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol;(S)-Quinolin-4-yl((1S,2R,4S,5S)-5-vinylquinuclidin-2-yl)methanol;NCGC00262542-03_C19H22N2O_(9S)-Cinchonan-9-ol"	294.173213	2.681470000000001	positive	nihnp	pluskal_nih_14P_G6_id
JJGYRVZPUJUFTR-DRWSLCSESA-N	JJGYRVZPUJUFTR	CC1=CC(=O)C2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)O	CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O	6-Oxocativic acid	6-Oxocativic acid;(3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid;MEGxp0_000174;ACon0_000172;ACon1_000274;CHEBI:182713;NCGC00180720-01;NCGC00180720-03;NCGC00180720-03_C20H32O3_1-Naphthalenepentanoic acid, 1,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-4-oxo-, (betaS,1S,8aR)-	320.235145	4.855200000000004	negative	nihnp	pluskal_nih_14P_G6_id
QQUHMASGPODSIW-ICECTASOSA-N	QQUHMASGPODSIW	CC12CC(O)C3CC1(OC1OC(CO)C(O)C(O)C1O)C3(COC(=O)c1ccccc1)C(=O)O2	C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2	Albiflorin	Albiflorin;39011-90-0;Alibiflorin;CHEBI:132793;HY-N0037;MFCD29477681;AKOS032948342;CS-3643;NCGC00169374-01;NCGC00169374-02;AS-75074;C17457;BRD-K76724902-001-01-6;Q63399047;[(1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0(3,9)]nonan-9-yl]methyl benzoate;[(1R,3R,4R,6S,9S)-4-HYDROXY-6-METHYL-8-OXO-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-7-OXATRICYCLO[4.3.0.0(3),?]NONAN-9-YL]METHYL BENZOATE;7-Oxatricyclo[4.3.0.03,9]nonan-8-one,9-[(benzoyloxy)methyl]-1-(b-D-glucopyranosyloxy)-4-hydroxy-6-methyl-,(1R,3R,4R,6S)-;NCGC00169374-02_C23H28O11_7-Oxatricyclo[4.3.0.0~3,9~]nonan-8-one, 9-[(benzoyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-, (1R,3R,4R,6S,9S)-	480.163162	-1.5696099999999973	both	nihnp	pluskal_nih_14P_G6_id
KVRQGMOSZKPBNS-FMHLWDFHSA-N	KVRQGMOSZKPBNS	CC1(OC(=O)C=Cc2ccccc2)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	Harpagoside	Harpagoside;19210-12-9;E-harpagoside;8KGS1DC5ZU;CHEBI:5625;[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate;SMR001233395;UNII-8KGS1DC5ZU;Harpaside;EINECS 242-881-6;Prestwick3_000988;HARPAGOSIDE [INCI];BSPBio_001055;HARPAGOSIDE [WHO-DD];MLS002154086;MLS002473324;SCHEMBL893387;BPBio1_001161;CHEMBL516702;MEGxp0_000469;Harpagoside, analytical standard;ACon0_000056;ACon1_000134;DTXSID101032528;HMS2098E17;HMS2231N12;HY-N0396;MFCD00017415;s9171;AKOS015896715;CCG-269650;LMPR0102070010;NCGC00179325-01;NCGC00179325-02;NCGC00179325-04;AC-34268;AS-56071;AB00513986;CS-0008931;C09783;H10494;EN300-7357122;A880338;Q-100231;BRD-K07996107-001-01-7;BRD-K07996107-001-03-3;Harpagoside, primary pharmaceutical reference standard;Q25099323;Harpagoside, European Pharmacopoeia (EP) Reference Standard;(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate;(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate;(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoate;(1S-(1alpha,4aalpha,5alpha,7alpha(E),7aalpha))-1,4a,5,6,7,7a-Hexahydro-4a,5-dihydroxy-7-methyl-7-((allyl-1-oxo-3-phenyl)oxy)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside;.BETA.-D-GLUCOPYRANOSIDE, (1S,4AS,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-4A,5-DIHYDROXY-7-METHYL-7-(((2E)-1-OXO-3-PHENYL-2-PROPENYL)OXY)CYCLOPENTA(C)PYRAN-1-YL;NCGC00179325-04_C24H30O11_(1S,4aS,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-phenylacrylate	494.178812	-1.2546099999999996	negative	nihnp	pluskal_nih_14P_G6_id
XOJVHLIYNSOZOO-SWOBOCGESA-N	XOJVHLIYNSOZOO	COc1c(OC)cc(CC2COC(=O)C2Cc2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1	COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	Arctiin	"Arctiin;20362-31-6;Arctigenin-4-glucoside;(-)-Arctiin;Arctii;NSC 315527;CHEBI:80793;TM5RQ949K7;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl}oxolan-2-one;UNII-TM5RQ949K7;Arctiin(NSC 315527);Arctium;CCRIS 8412;NSC-315527;Arctiin,(S);MFCD00870630;""Arctii;NSC 315527;Arctigenin-4-glucoside"";ARCTIIN [INCI];SCHEMBL381867;CHEMBL388452;MEGxp0_000527;ACon1_001261;DTXSID20942519;BDBM50524082;s4738;AKOS015895721;Arctiin, >=95% (LC/MS-ELSD);AM84703;CCG-269936;NCGC00169522-01;NCGC00169522-02;2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-, (3R-trans)-;AS-18734;C16915;Q-100251;Q4787606;BRD-K02568760-001-01-7;(3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)dihydrofuran-2(3H)-one;(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzyl)dihydrofuran-2(3H)-one;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one;2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R,4R)-;2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R-TRANS)-;2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-;2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-;NCGC00169522-02_C27H34O11_4-{[(3R,4R)-4-(3,4-Dimethoxybenzyl)-2-oxotetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-D-glucopyranoside"	534.210112	-1.4935599999999951	both	nihnp	pluskal_nih_14P_G6_id
CMUOOPXNBJLJQK-XIYZJAHSSA-N	CMUOOPXNBJLJQK	COC1C(O)C(OC2CC(O)C3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	MEGxp0_000209	MEGxp0_000209;ACon1_000310;NCGC00180686-01;NCGC00180686-03;BRD-A98287042-001-01-1;NCGC00180686-03_C36H56O14_Card-20(22)-enolide, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-alpha-D-talopyranosyl)oxy]-1,14-dihydroxy-, (1beta,3beta,5beta,9xi)-	712.367006	-0.0947999999999957	both	nihnp	pluskal_nih_14P_G6_id
GNJUNLNJRMFETA-AGJGHFFWSA-N	GNJUNLNJRMFETA	CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(CO)C4CCC2(C)C1(C)CC3O	CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O	MEGxp0_000453	MEGxp0_000453;ACon1_002416;NCGC00385312-01;NCGC00385312-01_C60H98O29_alpha-L-Arabinopyranoside, (3beta,5xi,9xi,16alpha,18xi,22alpha)-22-(acetyloxy)-13,28-epoxy-16,23-dihydroxyoleanan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-	1282.619377	-4.734299999999996	both	nihnp	pluskal_nih_14P_G6_id
BARZJLALPXZLMN-RJGDCVCESA-N	BARZJLALPXZLMN	CC1=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C2CC1=O	CC1=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O	5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid	5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid;MEGxp0_000173;CHEBI:181048;NCGC00385316-01;NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)-	320.235145	4.999300000000004	both	nihnp	pluskal_nih_14P_G7_id
HZGGHVGIXDRDDH-GQEDLCMVSA-N	HZGGHVGIXDRDDH	COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(C)C(O)C(O)C3O)cc2)c1	COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)c1	NCGC00385320-01	NCGC00385320-01;NCGC00385320-01_C26H36O11_3-(4-{[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3-methoxyphenyl)propyl 6-deoxy-alpha-L-mannopyranoside	524.225762	-1.2996599999999965	both	nihnp	pluskal_nih_14P_G7_id
PUOQHFWXBKTHST-MPLMROMBSA-N	PUOQHFWXBKTHST	CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12	NCGC00347606-02	NCGC00347606-02;(1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid;NCGC00347606-02_C36H56O9_Urs-12-ene-27,28-dioic acid, 3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-, (3beta,5xi,9xi)-	632.392433	5.006000000000005	negative	nihnp	pluskal_nih_14P_G7_id
YXSQSVWHKZZWDD-GDSLHKPESA-N	YXSQSVWHKZZWDD	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O	(2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid	(2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid;ACon1_002203;CHEBI:183995;NCGC00179727-01;NCGC00179727-03;NCGC00179727-03_C36H56O12_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi)-2,3,19,24-tetrahydroxy-24,28-dioxours-12-en-28-yl]-	680.377177	1.4983999999999995	both	nihnp	pluskal_nih_14P_G7_id
YOSRLTNUOCHBEA-SNRHWUJASA-N	YOSRLTNUOCHBEA	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1	MEGxp0_000202	MEGxp0_000202;ACon1_001450;CHEBI:181869;NCGC00180494-01;NCGC00180494-03;BRD-A24433698-001-01-7;(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;NCGC00180494-03_C42H66O14_1-O-[(3beta,5xi,9xi,18xi)-3-(beta-D-Glucopyranuronosyloxy)-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	794.445257	2.4086000000000016	negative	nihnp	pluskal_nih_14P_G7_id
GZYPWOGIYAIIPV-BJUPWKCISA-N	GZYPWOGIYAIIPV	CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C	NCGC00385315-01	NCGC00385315-01;NCGC00385315-01_C54H92O23_beta-D-Glucopyranoside, (3beta,9xi,12beta,17xi)-20-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-	1108.602939	-2.202599999999981	both	nihnp	pluskal_nih_14P_G7_id
CSVOJBHLRRLOJX-UZSHRYPHSA-N	CSVOJBHLRRLOJX	CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C8C(O)CC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3OC3OCC(O)(CO)C3O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O	Mi-saponin B	Mi-saponin B;54328-43-7;DTXSID101346773;NCGC00385322-01;NCGC00385322-01_C63H102O31_6-Deoxy-alpha-D-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-1-O-[(2alpha,3alpha,5xi,6beta,9xi)-3-(beta-D-glucopyranosyloxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose	1354.640506	-5.4987999999999975	both	nihnp	pluskal_nih_14P_G7_id
QCJUSXGOFMUXCB-HGJJLTKJSA-N	QCJUSXGOFMUXCB	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(OC2OCC(O)(CO)C2O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	Astersaponin A	Astersaponin A;125085-16-7;NCGC00385321-01;NCGC00385321-01_C67H108O34_beta-D-Xylopyranose, O-beta-D-xylopyranosyl-(1->3)-O-alpha-L-arabinopyranosyl-(1->4)-O-6-deoxy-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,9xi,16alpha)-3-[(6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy]-2,16-dihydroxy-28-oxoolean-12-en-28-yl]-	1456.672201	-6.396400000000014	negative	nihnp	pluskal_nih_14P_G7_id
RSIRJQBBTRXQHY-NPZCKLCXSA-N	RSIRJQBBTRXQHY	C=C1C(=O)OC2CC(C)C3CC(=O)C(O)C3(C)CC12	C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)[C@H](O)[C@@]3(C)C[C@H]12	NCGC00385324-01	NCGC00385324-01;NCGC00385324-01_C15H20O4_(3aR,4aS,5R,7aS,8S,9aR)-5-Hydroxy-4a,8-dimethyl-3-methyleneoctahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione	264.136159	1.4703	negative	nihnp	pluskal_nih_14P_G8_id
IUXOFSAPFXGQID-KLZCBZFCSA-N	IUXOFSAPFXGQID	CC1(O)CCC2C(C(=O)O)=COC(OC3OC(COC(=O)c4ccc(O)cc4)C(O)C(O)C3O)C21	C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	MEGxp0_000768	MEGxp0_000768;ACon1_000891;6'-O-p-Hydroxybenzoylmussaenosidic acid;NCGC00169258-01;NCGC00169258-03;BRD-K32375164-001-01-3;6'-(p-Hydroxybenzoyl)mussaenosidic acid, >=95% (LC/MS-ELSD);(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid;NCGC00169258-03_C23H28O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-[[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy]-7-methyl-, (1S,4aS,7S,7aS)-	496.158076	-1.04192	both	nihnp	pluskal_nih_14P_G8_id
VULLSLYDWNGNKZ-WSUAMRMCSA-N	VULLSLYDWNGNKZ	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O	(1R,2R,4aS,6aS,6bR,10R,11S,12R,12aR)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	(1R,2R,4aS,6aS,6bR,10R,11S,12R,12aR)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00385328-01_C30H48O6_(1alpha,2alpha,3beta,5xi,9xi,18xi)-1,2,3,19-Tetrahydroxyurs-12-en-28-oic acid;CHEBI:181574;220880-87-5;NCGC00385328-01	504.345089	4.146000000000006	negative	nihnp	pluskal_nih_14P_G8_id
CSVNMGCNZRUZHN-UHFFFAOYSA-N	CSVNMGCNZRUZHN	COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O	SCHEMBL17305089	SCHEMBL17305089;NCGC00385325-01;NCGC00385325-01_C36H54O13_Card-20(22)-enolide, 3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-xylo-hexopyranosyl)oxy]-14-hydroxy-19-oxo-, (3beta,5alpha,17alpha)-	694.356442	1.1426000000000027	both	nihnp	pluskal_nih_14P_G8_id
LDCLXZSKVDYDBF-NCWMSNPISA-N	LDCLXZSKVDYDBF	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12	MEGxp0_001137	MEGxp0_001137;ACon1_002225;NCGC00179703-01;NCGC00179703-03;Mussaendoside S, >=95% (LC/MS-ELSD);(1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid;NCGC00179703-03_C42H66O15_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi)-3-(beta-D-glucopyranosyloxy)-27-hydroxy-27,28-dioxours-12-en-28-yl]-	810.440171	1.2369000000000028	negative	nihnp	pluskal_nih_14P_G8_id
SETOMNSAVMFIPE-ZGZVZRAASA-N	SETOMNSAVMFIPE	COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	NCGC00384881-02	NCGC00384881-02;NCGC00384881-02_C42H64O18_(3beta,5beta,9xi)-3-{[beta-D-Glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide	856.409265	-1.033199999999992	both	nihnp	pluskal_nih_14P_G8_id
CQUSHZSCDGSFBF-WQCRFNKMSA-N	CQUSHZSCDGSFBF	CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C8C(O)CC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O	CC1OC(OC2C(O)COC(O[C@@H]3[C@@H](O)[C@@H](O)[C@H](OC4C(OC(=O)[C@]56CCC(C)(C)CC5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](OC9OC(CO)C(O)C(O)C9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OCC(O)C4O)O[C@H]3C)C2O)C(O)C(O)C1O	NCGC00385323-01_C58H94O27_6-Deoxyhexopyranosyl-(1->3)pentopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,18xi)-3-(hexopyranosyloxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl]pentopyranose	NCGC00385323-01_C58H94O27_6-Deoxyhexopyranosyl-(1->3)pentopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi,18xi)-3-(hexopyranosyloxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl]pentopyranose;NCGC00385323-01	1222.598248	-3.9636999999999936	both	nihnp	pluskal_nih_14P_G8_id
BRAWHUQNAZTSAF-DARDIFBWSA-N	BRAWHUQNAZTSAF	CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C1OC1OC(CO)C(O)C1O	CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)O[C@@H]1C	NCGC00385326-01_C66H102O33_	NCGC00385326-01_C66H102O33_;NCGC00385326-01;211508-49-5	1422.630336	-4.240600000000011	positive	nihnp	pluskal_nih_14P_G8_id
SUXYTSNUWGRMRJ-XTHZRIGOSA-N	SUXYTSNUWGRMRJ	C=CC(C)(CCC=C(C)C(=O)O)OC1OCC(O)C(O)C1O	C=C[C@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	Apodoa	Apodoa;92751-87-6;(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid;6alpha-Arabinosyloxy-2,6-dimethyl-2,7-octadienoic acid;NCGC00385332-01;(2E,6S)-2,6-Dimethyl-6-(alpha-L-arabinopyranosyloxy)-2,7-octadienoic acid;2,7-Octadienoic acid, 6-(alpha-L-arabinopyranosyloxy)-2,6-dimethyl-, (S-(E))-;NCGC00385332-01_C15H24O7_(2E,6S)-6-(alpha-L-Arabinopyranosyloxy)-2,6-dimethyl-2,7-octadienoic acid	316.152203	0.1977999999999996	missing	nihnp	pluskal_nih_14P_G9_id
XPDYDSQPCFQSLH-ZHACJKMWSA-N	XPDYDSQPCFQSLH	COc1c(CC=C(C)C)c(O)c(C(=O)O)c(C=Cc2ccccc2)c1	COc1c(CC=C(C)C)c(O)c(C(=O)O)c(/C=C/c2ccccc2)c1	cajaninstilbene acid	cajaninstilbene acid;87402-84-4;2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic Acid;Benzoic acid, 2-hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-[(1E)-2-phenylethenyl]-;Cajanine;SCHEMBL6227923;CHEMBL3596977;CHEBI:174548;DTXSID701315168;EX-A6194;NCGC00385333-01;2-Hydroxy-4-methoxy-3-prenyl-6-styrylbenzoic acid;(E)-2-Hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-styrylbenzoic acid;2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-[(E)-2-phenylethenyl]benzoic acid;NCGC00385333-01_C21H22O4_2-Hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-[(E)-2-phenylvinyl]benzoic acid	338.151809	3.6344400000000014	negative	nihnp	pluskal_nih_14P_G9_id
XJMPAUZQVRGFRE-UHFFFAOYSA-N	XJMPAUZQVRGFRE	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO	Gardenoside	Gardenoside;MLS000877010;24512-62-7;methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate;SMR000440681;cid_100058;MEGxp0_001384;CHEMBL1482711;ACon1_001280;BDBM82854;HMS2271C15;NCGC00169504-01;NCGC00169504-02;DB-046471;BRD-A68893958-001-01-4;7-hydroxy-7-(hydroxymethyl)-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester;7-hydroxy-7-methylol-1-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester;methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate;NCGC00169504-02_C17H24O11_Methyl 1-(hexopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate	404.131862	-3.258299999999998	both	nihnp	pluskal_nih_14P_G9_id
GYXPHGPELZUVGI-WPLSLJLZSA-N	GYXPHGPELZUVGI	CC(C)=CCCC1(C)C=CC(OC(=O)C=C(C)C)C(C)(O)C=CC(=O)C(CO)=CC1	CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1	NCGC00385329-01	NCGC00385329-01;NCGC00385329-01_C25H36O5_(1R,2E,4S,6Z,9Z,11R)-11-Hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methyl-3-penten-1-yl)-8-oxo-2,6,9-cycloundecatrien-1-yl 3-methyl-2-butenoate	416.256274	4.372000000000004	both	nihnp	pluskal_nih_14P_G9_id
MQYXUWHLBZFQQO-KIIHVYTKSA-N	MQYXUWHLBZFQQO	C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12	MEGxp0_001576	MEGxp0_001576;SCHEMBL10061311;ACon1_002031;NCGC00179898-01;NCGC00179898-02;(1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;NCGC00179898-02_C30H50O_Lup-20(29)-en-3-ol, (3beta,5xi,9xi,13xi,18xi)-	426.386166	8.02480000000001	missing	nihnp	pluskal_nih_14P_G9_id
NBGQZFQREPIKMG-UHFFFAOYSA-N	NBGQZFQREPIKMG	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C	b-Boswellic acid	b-Boswellic acid;SCHEMBL18306261;DTXSID60859516;3-Hydroxyurs-12-en-23-oic acid;NCGC00385334-01;3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid;DB-054416;NCGC00385334-01_C30H48O3_3-Hydroxyurs-12-en-23-oic acid	456.360345	7.089500000000009	missing	nihnp	pluskal_nih_14P_G9_id
GKZSILIAFXNPRA-VKVWGUCZSA-N	GKZSILIAFXNPRA	CC(=O)OC1CCC2(C)C(CCC3(C)C2C(O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O	CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2[C@H](O)C=C2[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O	Olibanoic acid	Olibanoic acid;NCGC00385335-01;857080-41-2;NCGC00385335-01_C32H50O5_(3alpha,5xi,9xi,18xi)-3-Acetoxy-11-hydroxyurs-12-en-24-oic acid	514.365825	6.631100000000007	missing	nihnp	pluskal_nih_14P_G9_id
SWJOMZRFHWDJCX-FNGLMVHISA-N	SWJOMZRFHWDJCX	CC(C)=CCCC(C)=CCOC1OC(CO)C(OC(=O)C=Cc2ccc(O)cc2)C(OC2OC(C)C(O)C(O)C2O)C1O	CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O	ligurobustoside C	ligurobustoside C;Kudingoside A;CHEMBL509030;NCGC00385331-01;[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-Dimethylocta-2,6-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;1-[[3-O-alpha-L-Rhamnopyranosyl-4-O-(4-hydroxycinnamoyl)-beta-D-glucopyranosyl]oxy]-3,7-dimethyl-2,6-octadiene;176703-94-9;NCGC00385331-01_C31H44O12_(2E)-3,7-Dimethyl-2,6-octadien-1-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside	608.283277	0.8001799999999992	both	nihnp	pluskal_nih_14P_G9_id
DOYKMKZYLAAOGH-UVTDQMKNSA-N	DOYKMKZYLAAOGH	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)=CCO	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CC/C(C)=C\CO	5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid	5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;CHEBI:181302;NCGC00385346-01;NCGC00385346-01_C20H32O3_1-Naphthalenecarboxylic acid, decahydro-5-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-	320.235145	4.568700000000005	missing	nihnp	pluskal_nih_14P_G10_id
FHQSDRHZGCMBKG-UHFFFAOYSA-N	FHQSDRHZGCMBKG	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC1=CCOC1=O	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC1=CCOC1=O	40433-82-7	40433-82-7;CHEBI:181605;NCGC00385344-01;1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-uran-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;NCGC00385344-01_C20H28O4_1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-	332.198759	4.113300000000003	missing	nihnp	pluskal_nih_14P_G10_id
WTKBZJAWPZXKJU-UHFFFAOYSA-N	WTKBZJAWPZXKJU	C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC1=CCOC1=O	C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC1=CCOC1=O	methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate	methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;NCGC00385347-01;methyl 1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate;NCGC00385347-01_C21H30O4_1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester	346.214409	4.201700000000003	missing	nihnp	pluskal_nih_14P_G10_id
JDBBFQGXBSMMHP-PHINXLAUSA-N	JDBBFQGXBSMMHP	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)C(O)C(O)C12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)C(O)[C@H]12	NCGC00385345-01	NCGC00385345-01;methyl (1S,4aS,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;NCGC00385345-01_C17H26O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,6-dihydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,6R,7S,7aS)-	422.142426	-4.207599999999994	both	nihnp	pluskal_nih_14P_G10_id
GOHHRVCULPSXEU-RWORTQBESA-N	GOHHRVCULPSXEU	O=C(OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12)c1ccccc1	O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccccc1	Veronicoside	Veronicoside;50981-09-4;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] benzoate;DTXSID901345781;Veronicoside, >=95% (LC/MS-ELSD);NCGC00385339-01;NCGC00385339-01_C22H26O11_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-(benzoyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl	466.147512	-1.780309999999997	both	nihnp	pluskal_nih_14P_G10_id
QBOFNNDGXMMAOI-QXYFZNHMSA-N	QBOFNNDGXMMAOI	COC(=O)C(O)C1C(C)(C)C(OC(C)=O)C2(O)C(=O)C1(C)C1CCC3(C)C(c4cocc4)OC(=O)CC3C13OC23	COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@]2(O)C(=O)[C@]1(C)C1CC[C@]3(C)C(CC(=O)O[C@H]3c3cocc3)[C@]13O[C@@H]32	NCGC00347396-02	NCGC00347396-02;NCGC00347396-02_C29H36O11_7,11-Methano-2H,4H-oxireno[1,8]cycloocta[1,2-f][2]benzopyran-8-acetic acid, 10-(acetyloxy)-4-(3-furanyl)dodecahydro-alpha,11-dihydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-, methyl ester, (alphaR,4R,4aR,7S,8S,10S,11S,11aR,12aS)-	560.225762	1.824689999999999	both	nihnp	pluskal_nih_14P_G10_id
YRQNFHSTTZXQBU-HTVHDVGDSA-N	YRQNFHSTTZXQBU	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)CC21	C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C[C@H]21	(15S,16Z,17S)-16-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,14,20-tetraoxatetracyclo[21.2.2.13,7.012,17]octacosa-1(25),3,5,7(28),12,23,26-heptaene-11,19-dione	(15S,16Z,17S)-16-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,14,20-tetraoxatetracyclo[21.2.2.13,7.012,17]octacosa-1(25),3,5,7(28),12,23,26-heptaene-11,19-dione;150044-49-8;NCGC00347767-02_C32H36O13_6H-10,13-Etheno-19,15-metheno-3H,15H,23H-pyrano[3,4-c][1,7,14]trioxacycloheneicosin-6,23-dione, 4-ethylidene-3-(beta-D-glucopyranosyloxy)-4,4a,5,8,9,20,21-heptahydro-16-hydroxy-, (3S,4Z,4aS)-;CHEBI:182741;DTXSID701347581;NCGC00347767-02	628.215591	-0.1178499999999989	both	nihnp	pluskal_nih_14P_G10_id
GMWFLRBBLJCJDG-GJGRQWGASA-N	GMWFLRBBLJCJDG	CC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C	C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]23[C@H](O)C[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)(O[C@H]2O)[C@@H]3CC1(C)C	NCGC00385343-01_C69H108O32_2-Butenoic acid, 2-methyl-, (3beta,5xi,9xi,16alpha,18xi,21beta,22alpha,28R)-13,28-epoxy-3-[[O-beta-D-galactopyranosyl-(1->2)-O-[O-beta-D-xylopyranosyl-(1->2)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy]-16,28-dihydroxyoleanane-21,22-diyl ester, (2Z,2'Z)-	NCGC00385343-01_C69H108O32_2-Butenoic acid, 2-methyl-, (3beta,5xi,9xi,16alpha,18xi,21beta,22alpha,28R)-13,28-epoxy-3-[[O-beta-D-galactopyranosyl-(1->2)-O-[O-beta-D-xylopyranosyl-(1->2)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy]-16,28-dihydroxyoleanane-21,22-diyl ester, (2Z,2'Z)-	1448.682371	-2.473299999999993	both	nihnp	pluskal_nih_14P_G10_id
NGFMICBWJRZIBI-UJPOAAIJSA-N	NGFMICBWJRZIBI	OCc1ccccc1OC1OC(CO)C(O)C(O)C1O	OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	salicin	"salicin;138-52-3;Salicoside;D-(-)-Salicin;Salicine;Salicyl alcohol glucoside;D(-)-Salicin;(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol;2-(Hydroxymethyl)phenyl beta-D-glucopyranoside;Saligenin beta-D-glucopyranoside;Saligenin-beta-D-glucopyranoside;D-Salicin;alpha-Hydroxy-o-tolyl beta-D-glucopyranoside;Salicinum;2-(Hydroxymethyl)phenyl-beta-d-glucopyranoside;NSC 5751;o-(Hydroxymethyl)phenyl beta-D-glucopyranoside;beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl;Benzyl alcohol, o-hydroxy-, o-glucoside;AI3-19099;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol;SPECTRUM1502255;B-D-Glucopyranoside, 2-(hydroxymethyl)phenyl;CHEBI:17814;NSC-5751;D-()-Salicin;4649620TBZ;SDCCGMLS-0066698.P001;NCGC00142605-01;MFCD00006590;(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)-phenoxy)tetrahydro-2H-pyran-3,4,5-triol;SMR000112301;Salicin [USP];SR-05000001594;Salicin (6CI,8CI);EINECS 205-331-6;delta-Salicin;UNII-4649620TBZ;2-(Hydroxymethyl)phenyl hexopyranoside;Saligenin glucoside;SA0;D-(?)-Salicin;Spectrum_001230;2-(Hydroxymethyl)phenyl-.beta.-d-glucopyranoside;SALICIN [INCI];SALICIN [MI];SALICINUM [HPUS];Spectrum2_000756;Spectrum3_000948;Spectrum4_001058;Spectrum5_000971;""D-()-Salicin;Salicoside"";bmse000315;Saligenin bet.-D-glucoside;D-SALICIN [USP-RS];SCHEMBL24936;KBioGR_001356;KBioSS_001710;Saligenin-b-D-glucopyranoside;MLS000563050;MLS001306490;DivK1c_000030;S0625_SIGMA;SPBio_000772;CHEMBL462997;MEGxp0_000685;Salicin (Salicoside, Salicine);ACon1_000373;GTPL12454;HMS500B12;KBio1_000030;KBio2_001710;KBio2_004278;KBio2_006846;KBio3_002016;DTXSID10883326;NINDS_000030;GLXC-13826;HMS1921P08;HMS2092F14;HMS2268J11;HMS3884B15;Pharmakon1600-01502255;HY-N0149;Saligenin beta-delta-glucopyranoside;Saligenin-beta-delta-glucopyranoside;D-(-)-Salicin, analytical standard;CCG-40332;NSC758201;s2351;ZINC03847505;AKOS004907439;AC-8042;CS-8027;D-(-)-Salicin, >=99% (GC);NSC-758201;IDI1_000030;NCGC00142605-02;NCGC00142605-04;(2S,4S,5S,3R,6R)-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]-2H-3,4,5,6-tet rahydropyran-3,4,5-triol;SALICYL ALCOHOL GLUCOSIDE [WHO-DD];SBI-0051746.P002;2(hydroxymethyl)phenyl-beta-D-glucopyranoside;S0003;SW219123-1;C01451;2-(Hydroxymethyl)-phenyl-beta-D-glucopyranoside;2-(Hydroxymethyl)phenyl-&beta-D-glucopyranoside;2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside;AB00052296_07;Q419173;SR-05000001594-1;SR-05000001594-2;BRD-K64614248-001-02-4;BRD-K64614248-001-06-5;EAD32BE1-198E-432C-9F44-DC0DC9A3305B;Salicin, European Pharmacopoeia (EP) Reference Standard;D-Salicin, United States Pharmacopeia (USP) Reference Standard;WURCS=2.0/1,1,0/[a2122h-1b_1-5_1*O(C^ZC^ZC^ZC^ZC^ZC^E$3)/4CO]/1/;2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside, Salicoside, Salicyl alcohol glucoside, Saligenin beta-D-glucoside;NCGC00142605-04_C13H18O7_2-(Hydroxymethyl)phenyl beta-D-glucopyranoside"	286.105253	-2.159519999999999	negative	nihnp	pluskal_nih_14P_G11_id
CJDRUOGAGYHKKD-GCDVTAQGSA-N	CJDRUOGAGYHKKD	CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O	CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O	CHEBI:181713	CHEBI:181713;NCGC00385350-01;NCGC00385350-01_C20H26N2O2_(17R,21alpha)-Ajmalan-17,21-diol;(1R,9R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol	326.199428	1.1191799999999996	positive	nihnp	pluskal_nih_14P_G11_id
KKSYAZCUYVRKML-IRDZEPHTSA-N	KKSYAZCUYVRKML	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)CC2(C)O	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O	Shanzhiside methyl ester	Shanzhiside methyl ester;64421-28-9;SHANZHISIDE METHYLESTER;HANZHISIDE METHYL ESTER;methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate;SHANZHISIDEMETHYLESTER;Shanzhisidmethylester;MEGxp0_000430;CHEMBL1081414;ACon0_000910;ACon1_000460;CHEBI:193584;HY-N0630;MFCD00017416;s9307;AKOS030573532;CCG-268713;NCGC00169057-01;NCGC00169057-02;AC-34703;MS-26955;CS-0009621;F17713;BRD-K61757038-001-01-0;Z3247556297;(1S,4aS,5R,7S,7aS)-methyl 5,7-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;Methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate;NCGC00169057-02_C17H26O11_Methyl (1S,4aS,5R,7S,7aS)-1-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	406.147512	-3.0358999999999976	both	nihnp	pluskal_nih_14P_G11_id
IYRMAAQKPZZPSB-UOWVRZKDSA-N	IYRMAAQKPZZPSB	CC=C(C)C1C(C)=CC2CCC(OS(=O)(=O)O)C(C)C2C1C=CC=CC(=O)O	C/C=C(\C)C1C(C)=CC2CCC(OS(=O)(=O)O)C(C)C2C1/C=C/C=C/C(=O)O	MEGxm0_000205	MEGxm0_000205;ACon0_000034;NCGC00385358-01;NCGC00385358-01_C21H30O6S_	410.17631	4.192200000000002	missing	nihnp	pluskal_nih_14P_G11_id
KQIQKULTIAJZKL-VHFDLOJPSA-N	KQIQKULTIAJZKL	O=C1C=CC(O)(C=CC(=O)OCC2OC(Oc3ccc(O)cc3)C(O)C(O)C2O)C=C1	O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1	Robustaside D	Robustaside D;CHEBI:70146;262352-32-9;beta-D-Glucopyranoside, 4-hydroxyphenyl, 6-[(2E)-3-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)-2-propenoate];Robutaside D;CHEMBL1667883;DTXSID401112355;NCGC00385351-01;Q27138486;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate;4-hydroxyphenyl 6-O-[(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]-beta-D-glucopyranoside;NCGC00385351-01_C21H22O10_beta-D-Glucopyranoside, 4-hydroxyphenyl 6-O-[(2E)-3-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)-1-oxo-2-propen-1-yl]-	434.121297	-1.82062	negative	nihnp	pluskal_nih_14P_G11_id
BZXXSUZFEIFGEX-RMRSBADTSA-N	BZXXSUZFEIFGEX	CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1C	CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C	ACon1_002128	ACon1_002128;NCGC00179804-01;NCGC00179804-02;BRD-A37083557-001-01-5;NCGC00179804-02_C42H66O14_Urs-12-ene-27,28-dioic acid, 3-[(6-deoxy-3-O-hexopyranosylhexopyranosyl)oxy]-, (3beta,5xi,9xi,18xi,19xi,20xi)-	794.445257	2.830200000000003	both	nihnp	pluskal_nih_14P_G11_id
IYNDOZSSMGPGFK-ORVPDBCYSA-N	IYNDOZSSMGPGFK	CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(CO)C4CCC2(C)C1(C)CC3O	CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O	NCGC00385357-01	NCGC00385357-01;NCGC00385357-01_C54H88O24_(3beta,5xi,9xi,13alpha,16alpha,18xi,22alpha)-3-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,23-dihydroxy-13,28-epoxyoleanan-22-yl acetate	1120.566554	-2.558499999999984	both	nihnp	pluskal_nih_14P_G11_id
AYPVXVNRUYEYPR-HIIDQTOVSA-N	AYPVXVNRUYEYPR	CCC(C)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NC(C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(C)(CC)C(=O)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)O)N1)C(C)O	CC[C@@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)C[C@H]1C(=O)NC(C)(CC)C(=O)C1CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)N1)C(C)O	NCGC00385349-01	NCGC00385349-01;NCGC00385349-01_C91H138N20O23_5-{2-[(N-Acetyl-L-tryptophylisovalyl-L-glutaminyl-2-methylalanyl-L-isoleucyl-L-threonyl-2-methylalanyl-L-leucyl-2-methylalanyl-L-prolyl-L-glutaminyl-2-methylalanyl-4-hydroxy-L-prolyl)amino]-2-methylbutanoyl}-L-prolyl-L-phenylalanylglycine	1879.024371	-3.174939999999974	missing	nihnp	pluskal_nih_14P_G11_id
XEVQXKKKAVVSMW-WRWORJQWSA-N	XEVQXKKKAVVSMW	CC1(C)CC(O)CC2(C)OC(=O)C=C12	CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12	LOLIOLIDE	LOLIOLIDE;Loliolid;5989-02-6;(-)-loliolide;CHEBI:69774;(3S,5R)-Loliolide;U3BB4IM281;(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one;1,3-Dihydroxy-3,5,5-trimethylcyclohexylidene-4-acetic acid lactone;2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-6-hydroxy-4,4,7a-trimethyl-, (6S-cis)-;calendin;Digiprolactone;NSC-289632;LOLIOLIDE (B712568K091);CAULILIDE;LOLIOLIDE, (-)-;UNII-U3BB4IM281;(6S,7AR)-LOLIOLIDE;SCHEMBL789415;CHEMBL227113;DTXSID501019112;BDBM50463330;HY-118020A;NSC 289632;NCGC00385365-01;CS-0137966;Q27138116;(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one;2(4H)-BENZOFURANONE, 5,6,7,7A-TETRAHYDRO-6-HYDROXY-4,4,7A-TRIMETHYL-, (6S,7AR)-;2(4H)-BENZOFURANONE, 5,6,7,7A-TETRAHYDRO-6.BETA.-HYDROXY-4,4,7A.BETA.-TRIMETHYL-;NCGC00385365-01_C11H16O3_2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-6-hydroxy-4,4,7a-trimethyl-, (6S,7aR)-	196.109944	1.4092	missing	nihnp	pluskal_nih_14P_G12_id
JNNGEAWILNVFFD-CDJYTOATSA-N	JNNGEAWILNVFFD	CC1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O	Loganic acid	Loganic acid;22255-40-9;Loganate;UX3J3KK2UG;(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;CHEBI:30632;(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;Norloganin;Loganic-acid;Loganin acid;EINECS 244-875-9;MFCD00017417;Spectrum_001509;SpecPlus_000543;Spectrum2_001971;Spectrum3_001930;Spectrum4_001690;Spectrum5_000340;UNII-UX3J3KK2UG;BSPBio_003530;KBioGR_001960;KBioSS_001989;DivK1c_006639;SCHEMBL308008;SPECTRUM1504071;SPBio_002121;CHEMBL1081585;KBio1_001583;KBio2_001989;KBio2_004557;KBio2_007125;KBio3_002760;DTXSID80944913;HY-N0513;CCG-39437;AKOS032962058;SDCCGMLS-0066805.P001;Loganic acid, >=95% (LC/MS-ELSD);NCGC00178007-01;NCGC00178007-02;MS-26101;CS-0009052;S9191;C01512;A878637;W-107488;Q19597767;(1S,4AS,6S,7R,7AS)-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID;(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;(1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-1-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta(c)pyran-4-carboxylic acid;[1S-(1a,4aa,6a,7a,7aa)]-1-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYL-, (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,7.ALPHA.,7A.ALPHA.))-;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A.ALPHA.,5,6,7,7A.ALPHA.-HEXAHYDRO-6.ALPHA.-HYDROXY-7.ALPHA.-METHYL-;EQV;NCGC00178007-02_C16H24O10_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7R,7aS)-	376.136947	-2.239199999999998	negative	nihnp	pluskal_nih_14P_G12_id
QOFWRHWADNWKSU-LRXIOGKNSA-N	QOFWRHWADNWKSU	CC(=CCCC(C)=CCCC1(C)CCc2c(O1)c(C)cc(O)c2)CCC=C(C)C(=O)O	C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(O1)c(C)cc(O)c2)CC/C=C(\C)C(=O)O	GarcinoicAcid	GarcinoicAcid;Garcinoic acid;trans-delta-Tocotrienoloic acid;CHEMBL4463788;(2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid;tocotrienoloic acid;GTPL10734;CHEBI:190931;HY-N9454;NQD;BDBM50527521;NCGC00385362-01;Garcinoic acid, >=90% (LC/MS-ELSD);CS-0179237;NCGC00385362-01_C27H38O4_(2E,6E,10E)-13-[(2R)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,6,10-tridecatrienoic acid	426.27701	6.014180000000007	negative	nihnp	pluskal_nih_14P_G12_id
DYQKBALSPZQWQD-FWEFFTEASA-N	DYQKBALSPZQWQD	CC(=O)OC1c2c(C(=O)OC1C)c(O)cc1c2CC2C3(C)C=CC(=O)C(C)(C)C3CC(O)C2(C)O1	CC(=O)O[C@@H]1c2c(C(=O)O[C@@H]1C)c(O)cc1c2C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@H](O)[C@]2(C)O1	Chrodrimanin B	Chrodrimanin B;132196-54-4;(1R,2R,7aR,8S,9aR,13aS,13bS)-1-(acetyloxy)-1,8,9,9a,10,13a,13b,14-octahydro-5,8-dihydroxy-2,7a,10,10,13a-pentamethyl-2H,4H-benzo[a]pyrano[3,4-j]xanthene-4,11(7aH)-dione;[(1S,5R,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-5-yl] acetate;CHEMBL3581316;CHEBI:156420;HY-N8472;NCGC00385361-01;CS-0144645;NCGC00385361-01_C27H32O8_2H,4H-Benzo[a]pyrano[3,4-j]xanthene-4,11(7aH)-dione, 1-(acetyloxy)-1,8,9,9a,10,13a,13b,14-octahydro-5,8-dihydroxy-2,7a,10,10,13a-pentamethyl-, (1R,2R,7aR,8S,9aR,13aS,13bS)-	484.209718	2.3283500000000004	negative	nihnp	pluskal_nih_14P_G12_id
YBZZSZQZDODUAA-HAIXVIHQSA-N	YBZZSZQZDODUAA	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1O	COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)OC(C)C1O	NCGC00385359-01	NCGC00385359-01;NCGC00385359-01_C30H46O7_(3beta,8xi,9xi)-3-[(2,6-Dideoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide	518.324354	4.139400000000005	negative	nihnp	pluskal_nih_14P_G12_id
RLGYLKXDNQBDCU-HUSRUCGJSA-N	RLGYLKXDNQBDCU	CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccccc2)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O	Verbaspinoside	Verbaspinoside;MEGxp0_001322;ACon1_000503;NCGC00169017-01;NCGC00169017-02;BRD-K30327885-001-01-4;[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] (E)-3-phenylprop-2-enoate;NCGC00169017-02_C30H38O15_(1aS,1bS,2S,5aR,6S,6aS)-6-({6-Deoxy-2-O-[(2E)-3-phenyl-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside	638.221071	-2.528909999999993	both	nihnp	pluskal_nih_14P_G12_id
NZNHJGNBLPBNLU-YIKANFTBSA-N	NZNHJGNBLPBNLU	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O	NCGC00385360-01	NCGC00385360-01;NCGC00385360-01_C36H56O12_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi,18xi)-2,3,19,24-tetrahydroxy-24,28-dioxoolean-12-en-28-yl]-	680.377177	1.4983999999999993	both	nihnp	pluskal_nih_14P_G12_id
ATUHGDXZHWBGHX-SXFANQPWSA-N	ATUHGDXZHWBGHX	CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	Thalictoside VI	Thalictoside VI;155313-58-9;MEGxp0_001182;ACon1_000536;DTXSID601347738;NCGC00168985-01;NCGC00168985-02;NCGC00168985-02_C53H86O22_1-O-[(3beta,5xi,9xi)-3-{[6-Deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-beta-D-xylopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	1074.561074	-1.3961999999999914	both	nihnp	pluskal_nih_14P_G12_id
GQBRDBUFLQZZBP-IHWVXMPCSA-N	GQBRDBUFLQZZBP	C=CC1(C)CC(O)C2C(=C)C(=O)OC2C1C(=C)CO	C=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	Dehydromelitensin	Dehydromelitensin;MEGxp0_000584;ACon0_000226;ACon1_000368;NCGC00169143-01;NCGC00169143-02;BRD-K55632095-001-01-3;NCGC00169143-02_C15H20O4_2(3H)-Benzofuranone, 6-ethenylhexahydro-4-hydroxy-7-[1-(hydroxymethyl)ethenyl]-6-methyl-3-methylene-, (3aR,4S,6S,7R,7aR)-	264.136159	1.2058	both	nihnp	pluskal_nih_15P_A2_id
LEOHDQKUMQKLMP-NDXZNEAXSA-N	LEOHDQKUMQKLMP	CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC21C	C/C(=C/CO)CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@]21C	MEGxp0_000113	MEGxp0_000113;ACon1_000088;NCGC00168806-01;NCGC00168806-03;BRD-A00799022-001-01-6;(1S,2S,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol;NCGC00168806-03_C20H36O2_2-Naphthalenol, decahydro-1-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-2,5,5,8a-tetramethyl-, (1S,2S,8aR)-	308.27153	4.698800000000005	missing	nihnp	pluskal_nih_15P_A2_id
JBAYXBWJNDAHDZ-DXAOZSIRSA-N	JBAYXBWJNDAHDZ	CC1=CCCC2(C)OC2C(O)C(C(C)C)C(OC(=O)C=Cc2ccccc2)C1	C/C1=C\CC[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](OC(=O)/C=C/c2ccccc2)C1	MEGxp0_000197	MEGxp0_000197;CHEBI:182125;NCGC00385049-01;[(1R,2R,3S,4R,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (E)-3-phenylprop-2-enoate;NCGC00385049-01_C24H32O4_2-Propenoic acid, 3-phenyl-, (1R,2R,3S,4R,6E,10S)-2-hydroxy-6,10-dimethyl-3-(1-methylethyl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl ester, (2E)-	384.23006	4.477690000000004	missing	nihnp	pluskal_nih_15P_A2_id
FZALQGCQQJLGKE-ZBUWNZDNSA-N	FZALQGCQQJLGKE	C=CC12COC(=O)C(=C)C1C(O)C(C(=C)C(=O)OC)C(OC(=O)C(=C)CO)C2	C=C[C@@]12COC(=O)C(=C)C1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2	MEGxp0_000061	MEGxp0_000061;ACon0_000887;ACon1_000080;NCGC00168813-01;NCGC00168813-03;BRD-A23177494-001-01-7;[(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate;NCGC00168813-03_C20H24O8_1H-2-Benzopyran-6-acetic acid, 8a-ethenyloctahydro-5-hydroxy-7-[[2-(hydroxymethyl)-1-oxo-2-propen-1-yl]oxy]-alpha,4-bis(methylene)-3-oxo-, methyl ester, (5R,6S,7S,8aR)-	392.147118	0.4582999999999995	negative	nihnp	pluskal_nih_15P_A2_id
HUPGTAGQEXENPN-QIUKOVNNSA-N	HUPGTAGQEXENPN	C=CCC12CC(OC)C(=O)C(OC)=C1OC(c1cc3c(OCO3)c(OC)c1)C2C	C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc3c(OCO3)c(OC)c1)[C@@H]2C	MEGxp0_001499	MEGxp0_001499;ACon0_000810;ACon1_000875;NCGC00169274-01;NCGC00169274-03;BRD-K72728274-001-01-1;(2R,3R,3aR,5R)-5,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one;NCGC00169274-03_C22H26O7_6(2H)-Benzofuranone, 3,3a,4,5-tetrahydro-5,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-(2-propen-1-yl)-, (2R,3R,3aR,5R)-	402.167853	2.09766	positive	nihnp	pluskal_nih_15P_A2_id
XYPJAWWDSQFSQA-YNRLKREYSA-N	XYPJAWWDSQFSQA	C=C1C(=O)OC2C=C(C)C(OC(C)=O)CC=C(C)CC(OC(=O)C(=CCO)CO)C12	C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	NCGC00385050-01_C22H28O8_2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6E,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2E)-	NCGC00385050-01_C22H28O8_2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6E,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2E)-	420.178418	1.5250999999999997	both	nihnp	pluskal_nih_15P_A2_id
ODNHLYCLMUNJRG-BRNLWSAQSA-N	ODNHLYCLMUNJRG	CC(=O)OC(CC1C=C(C)C(=O)O1)C(C)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C12COC(=O)C2	CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2	NCGC00384978-01	NCGC00384978-01;NCGC00384978-01_C44H68O16_(2S,3R)-3-[(2'R,3S,4b'R,7'S,10a'R)-7'-{[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-4b',8',8',10a'-tetramethyl-5-oxotetradecahydro-2'H-spiro[furan-3,1'-phenanthren]-2'-yl]-1-[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-2-butanyl acetate	852.450736	2.055000000000004	both	nihnp	pluskal_nih_15P_A2_id
ABORWESIKJVKBN-NNTCGQASSA-N	ABORWESIKJVKBN	CC1OC(OC2C(O)C(OC3(CO)OC(CO)C(O)C3OC(=O)C=Cc3ccc(O)cc3)OC(CO)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1OC1OC(C)C(OC2OCC(O)(CO)C2O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H]1O	NCGC00384979-01	NCGC00384979-01;NCGC00384979-01_C47H62O27_3-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-beta-D-fructofuranosyl 6-deoxy-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-alpha-D-glucopyranoside	1058.347847	-6.32153999999998	both	nihnp	pluskal_nih_15P_A2_id
KFKSQOIZZRZEFC-BZFAMWISSA-N	KFKSQOIZZRZEFC	C=C1C(=O)OCC1CC=C(C)CC1CC(C)C(=O)O1	C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1	(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one	(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one;130252-70-9;NCGC00385163-01_C15H20O4_2(3H)-Furanone, dihydro-3-methylene-4-[(2E)-3-methyl-4-(tetrahydro-4-methyl-5-oxo-2-furanyl)-2-buten-1-yl]-, (4R)-;DTXSID401347663;NCGC00385163-01;(4R)-3-Methylene-4-[(2E)-3-methyl-4-(4-methyl-5-oxotetrahydro-2-furanyl)-2-buten-1-yl]dihydro-2(3H)-furanone	264.136159	2.393700000000001	positive	nihnp	pluskal_nih_15P_A3_id
ZRVDANDJSTYELM-FXAWDEMLSA-N	ZRVDANDJSTYELM	CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C	CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C	Totarol	Totarol;511-15-9;(+)-Totarol;CHEBI:69241;67NH2854WW;(+)-8,11,13-totara-trien-13-ol;14-Isopropylpodocarpa-8,11,13-trien-13-ol;2-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS)-;UNII-67NH2854WW;NSC-299936;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol;2-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS-trans)-;TOTAROL [INCI];(4bS)-trans-8,8-Trimethyl-4b,5,6,7,8,8a,9,10-octahydro-1-isopropylphenanthren-2-ol;MLS002695958;SCHEMBL285501;CHEMBL487602;DTXSID9047752;BCBcMAP01_000081;HY-N1136;BDBM50392993;AKOS025296157;LMPR0104070001;NSC 299936;4b,5,6,7,8,8a,9,10-Octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-2-phenanthrenol;SMP1_000215;NCGC00385162-01;SMR001562118;CS-0016424;(4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-;Q7828277;PODOCARPA-8,11,13-TRIEN-13-OL, 14-ISOPROPY;(4AS,10AS)-7-HYDROXY-8-ISOPROPYL-1,1,4A-TRIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE;(4bS)-trans-8,8-Trimethyl-4b,5,6,7,8,8a,9,10-octahydro-1-isopropylphenanthren-2-ol, 98%;(4bS,8aS)-4b,8,8-trimethyl-1-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol;(4BS-TRANS)-4B,5,6,7,8,8A,9,10-OCTAHYDRO-4B,8,8-TRIMETHYL-1-(1-ISOPROPYL)-2-PHENANTHRENOL;NCGC00385162-01_C20H30O_14-Isopropylpodocarpa-8,11,13-trien-13-ol	286.229666	4.919260000000005	missing	nihnp	pluskal_nih_15P_A3_id
LMODNMXJBXUOQF-NFSBWDCGSA-N	LMODNMXJBXUOQF	C=CC(C)(O)CCC1C(=C)CCC2C(C)(C(=O)O)CCCC12C	C=CC(C)(O)CC[C@H]1C(=C)CCC2[C@](C)(C(=O)O)CCC[C@@]21C	(1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid	(1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;MEGxp0_001040;ACon0_000512;ACon1_000965;CHEBI:181886;NCGC00169806-01;NCGC00169806-03;BRD-A08227726-001-01-9;NCGC00169806-03_C20H32O3_1-Naphthalenecarboxylic acid, decahydro-5-(3-hydroxy-3-methyl-4-penten-1-yl)-1,4a-dimethyl-6-methylene-, (1R,4aR,5S)-	320.235145	4.567100000000004	missing	nihnp	pluskal_nih_15P_A3_id
PMBZSEOAOIYRMW-XFWGRBSCSA-N	PMBZSEOAOIYRMW	COc1cc2c(cc1)NC(=O)C(OC1OC(CO)C(O)C(O)C1O)O2	COc1cc2c(cc1)NC(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2	CHEMBL487419	CHEMBL487419;NCGC00385508-01;2alpha-(beta-D-Glucopyranosyloxy)-7-methoxy-2H-1,4-benzooxazine-3(4H)-one;NCGC00385508-01_C15H19NO9_2H-1,4-Benzoxazin-3(4H)-one, 2-(beta-D-glucopyranosyloxy)-7-methoxy-, (2R)-	357.105981	-3.136729999999998	both	nihnp	pluskal_nih_15P_A3_id
FLROYCKIIJCTDY-BFMVXSJESA-N	FLROYCKIIJCTDY	O=C(OCC1OC(Oc2c(CO)cc(O)cc2)C(O)C(O)C1O)c1ccccc1	O=C(OC[C@H]1O[C@@H](Oc2c(CO)cc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	Poliothrysoside	"Poliothrysoside;Nigracin;18463-25-7;poliothyrsoside;beta-D-Glucopyranoside, 4-hydroxy-2-(hydroxymethyl)phenyl, 6-benzoate;Xylosmoside;""Poliothyrsoside; Xylosmoside"";[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate;TRIBUTYLTINCHLOROACETATE;CHEMBL512419;DTXSID10939852;AKOS032948709;NCGC00385097-01;Glucopyranoside, alpha,4-dihydroxy-o-tolyl, 6-benzoate;4-Hydroxy-2-(hydroxymethyl)phenyl 6-O-benzoylhexopyranoside;NCGC00385097-01_C20H22O9_beta-D-Glucopyranoside, 4-hydroxy-2-(hydroxymethyl)phenyl, 6-benzoate"	406.126382	-1.1063400000000003	negative	nihnp	pluskal_nih_15P_A3_id
WWVATHTYIDDAQF-DERWZFJFSA-N	WWVATHTYIDDAQF	OCC1OC(OCCc2ccc(O)cc2)C(OC2OCC(O)(CO)C2O)C(O)C1O	OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O	Darendoside A	Darendoside A;149596-95-2;CHEMBL4211888;beta-(4-Hydroxyphenyl)ethyl-O-beta-D-apiofuranosyl-(1-2)-O-beta-D-glucopyranoside;NCGC00385099-01;beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl 2-O-D-apio-beta-D-furanosyl-;(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol;NCGC00385099-01_C19H28O11_beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl 2-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-	432.163162	-3.301019999999997	both	nihnp	pluskal_nih_15P_A3_id
BSSIFJHEGYUPRJ-HNCKFYPBSA-N	BSSIFJHEGYUPRJ	OCC1OC(OC2C(OCCc3ccccc3)OC(CO)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Phenethyl sophoroside	Phenethyl sophoroside;(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;239795-38-1;CHEBI:182262;NCGC00385096-01;Phenethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside;NCGC00385096-01_C20H30O11_2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	446.178812	-3.184909999999997	both	nihnp	pluskal_nih_15P_A3_id
OJAGBDHRHPCDLN-XOZBCDBDSA-N	OJAGBDHRHPCDLN	CC1C(OC(=O)C=Cc2ccc(O)cc2)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1	MEGxp0_000663	MEGxp0_000663;ACon1_001092;NCGC00169684-01;NCGC00169684-02;BRD-K30261843-001-01-6;NCGC00169684-02_C25H30O12_(1S,4aS,6S,7R,7aS)-1-(beta-D-Glucopyranosyloxy)-6-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	522.173726	-0.7864199999999979	both	nihnp	pluskal_nih_15P_A3_id
ZFHSKBJBODQVBX-AXTRIDKLSA-N	ZFHSKBJBODQVBX	C=C(C(=O)O)C1CCC(C)C2CC(=O)C(C)=C2C1	C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	Rupestonic acid	Rupestonic acid;Pechueloic Acid;83161-56-2;2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid;MEGxp0_001667;CHEMBL1956398;SCHEMBL13250880;ACon1_001383;CHEBI:183941;HY-N3016;NCGC00180565-01;NCGC00180565-02;MS-23517;CS-0022973;E88596;BRD-K13964656-001-01-2;2-((5r,8s,8as)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl) acrylic acid;NCGC00180565-02_C15H20O3_5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-alpha-methylene-2-oxo-, (5R,8S,8aS)-	248.141244	2.968900000000001	both	nihnp	pluskal_nih_15P_A4_id
XZYBSTWAAUDUQG-UHFFFAOYSA-N	XZYBSTWAAUDUQG	C=C(C(=O)O)C1CC2=C(C)C(=O)CC2C(C)CC1O	C=C(C(=O)O)C1CC2=C(C)C(=O)CC2C(C)CC1O	CHEBI:181652	CHEBI:181652;NCGC00385267-01;2-(6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enoic acid;NCGC00385267-01_C15H20O4_2-(6-Hydroxy-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl)acrylic acid	264.136159	1.9397	missing	nihnp	pluskal_nih_15P_A4_id
GOTAZLUFLPHQJU-MIUGBVLSSA-N	GOTAZLUFLPHQJU	COc1ccc(CCC(=O)c2c(O)cc(O)cc2OC2OC(CO)C(O)C(O)C2O)cc1	COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	NCGC00385165-01	NCGC00385165-01;1-[2-(beta-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-methoxyphenyl)-1-propanone;1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one;NCGC00385165-01_C22H26O10_1-Propanone, 1-[2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-methoxyphenyl)-	450.152597	-1.858459999999999	negative	nihnp	pluskal_nih_15P_A4_id
SCIGYBYAZUFDLA-LUVHZPKESA-N	SCIGYBYAZUFDLA	O=C(C=Cc1ccccc1)OCC12OC1C(O)C1C=COC(OC3OC(CO)C(O)C(O)C3O)C12	O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	Globularin	Globularin;1399-49-1;58286-51-4;[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate;Scutellarioside I;MEGxp0_000535;SCHEMBL9057920;ACon1_000554;DTXSID301347703;NCGC00168968-01;NCGC00168968-03;BRD-K81328790-001-01-4;beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(((1-oxo-3-phenyl-2-propenyl)oxy)methyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl;NCGC00168968-03_C24H28O11_[(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-6-hydroxy-1b,5a,6,6a-tetrahydrooxireno[4,5]cyclopenta[1,2-c]pyran-1a(2H)-yl]methyl (2E)-3-phenylacrylate	492.163162	-1.3807099999999983	both	nihnp	pluskal_nih_15P_A4_id
VTQUQEWGIJRVHB-VHPPWYILSA-N	VTQUQEWGIJRVHB	O=C(C=Cc1ccccc1)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	O=C(/C=C/c1ccccc1)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	MEGxp0_000448	MEGxp0_000448;ACon1_000514;NCGC00169007-01;NCGC00169007-03;BRD-K44463512-001-01-2;(1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid;NCGC00169007-03_C25H28O11_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-[[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]methyl]-, (1S,4aS,7aS)-	504.163162	-0.1079100000000006	both	nihnp	pluskal_nih_15P_A4_id
LTVCFOSNIVVOBK-RSGHPYSYSA-N	LTVCFOSNIVVOBK	CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(OC2OCC(O)C(O)C2O)C(C)(C)C5CC=C4C1(C)C3O	CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C5CC=C4C1(C)C3O	CHEBI:181718	CHEBI:181718;NCGC00385214-01;(2S,3R,4S,5R)-2-[[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol;NCGC00385214-01_C35H54O9_beta-D-Xylopyranoside, 1,3,4,6,7,7a,7b,8,9,10,11,13,13a,15,15a-pentadecahydro-13-hydroxy-11-(1-hydroxy-1-methylethyl)-1,1,7a,8,13a-pentamethyl-10,12a-epoxy-2H,5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]oxepin-2-yl	618.376783	3.0415000000000005	positive	nihnp	pluskal_nih_15P_A4_id
BQPYEFAVIPEQIK-HXOKXTOWSA-N	BQPYEFAVIPEQIK	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	CHEBI:181880	CHEBI:181880;NCGC00385211-01;(2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid;NCGC00385211-01_C42H66O14_Olean-12-en-28-oic acid, 3-[(3-O-beta-D-glucopyranosyl-beta-D-glucopyranuronosyl)oxy]-, (3beta)-	794.445257	2.974300000000003	both	nihnp	pluskal_nih_15P_A4_id
ZTRKHQRICPULDJ-UHFFFAOYSA-N	ZTRKHQRICPULDJ	C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	290809-58-4	290809-58-4;NCGC00385212-01_C52H82O21_Hexopyranose, 1-O-[[10-[[O--6-deoxyhexopyranosyl-(1->4)-O-[pentopyranosyl-(1->3)]hexopyranosyl]oxy]-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-6a,6b,9,9,12a-pentamethyl-2-methylene-4a(2H)-picenyl]carbonyl]-;DTXSID101345844;290809-58-4 (name too long);NCGC00385212-01;[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	1042.53486	-0.8385999999999876	both	nihnp	pluskal_nih_15P_A4_id
UDDKTZFKFIZQAW-XNHDODSBSA-N	UDDKTZFKFIZQAW	COC1=CC(=O)OC(C=Cc2ccccc2)C1O	COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O	52247-80-0	52247-80-0;(5S,6S)-5,6-Dihydro-5-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one;MEGxp0_001884;ACon0_000956;ACon1_001157;BRD1831;DTXSID801347827;BRD-1831;NCGC00169621-01;NCGC00169621-02;BRD-K39911831-001-01-1;(2S,3S)-3-hydroxy-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;NCGC00169621-02_C14H14O4_2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]-, (5S,6S)-	246.089209	1.46169	both	nihnp	pluskal_nih_15P_A5_id
CPHPAWJXZHHPEN-PSOPSSQASA-N	CPHPAWJXZHHPEN	C=C1C(=O)OC2C3=C(C)CCCC3(C)C(=O)CC12	C=C1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)C(=O)C[C@@H]12	(3aS,5aS,9bR)-5a,9-dimethyl-3-methylidene-3a,4,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2,5-dione	(3aS,5aS,9bR)-5a,9-dimethyl-3-methylidene-3a,4,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2,5-dione;111420-61-2;MEGxp0_001851;ACon0_000565;ACon1_000593;DTXSID601347645;NCGC00168931-01;NCGC00168931-02;BRD-K62515842-001-01-7;NCGC00168931-02_C15H18O3_Naphtho[1,2-b]furan-2,5(3H,4H)-dione, 3a,5a,6,7,8,9b-hexahydro-5a,9-dimethyl-3-methylene-, (3aS,5aS,9bR)-	246.125594	2.5637000000000008	missing	nihnp	pluskal_nih_15P_A5_id
DCKYPAZZUYXYTC-SCGWIAOYSA-N	DCKYPAZZUYXYTC	C=C1C(=O)OC2CC(C)C3CCC(=O)C3(C)CC12	C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12	GRAVEOLIDE	GRAVEOLIDE;CHEBI:69338;(3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione;MEGxp0_001632;CHEMBL1911138;ACon0_000182;ACon1_000165;Graveolide (2,3-Dihydroaromaticin);NCGC00180818-01;NCGC00180818-02;BRD-K63666533-001-01-1;Q27137679;(3aR,4aS,7aS,8R,9aS)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione;72173-44-5;NCGC00180818-02_C15H20O3_Azuleno[6,5-b]furan-2,5-dione, decahydro-4a,8-dimethyl-3-methylene-, (3aR,4aS,7aS,8R,9aS)-	248.141244	2.4995000000000003	missing	nihnp	pluskal_nih_15P_A5_id
WFAAGXPGVHXCKA-RGOPTCMMSA-N	WFAAGXPGVHXCKA	C=C1C(=O)OC2C1C(O)CC1(C)C(O)CC=C(C)C21	C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21	(3aR,4R,5aS,6S,9aR,9bS)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one	(3aR,4R,5aS,6S,9aR,9bS)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one;88153-08-6;MEGxp0_001673;ACon1_000133;DTXSID101345682;NCGC00180848-01;NCGC00180848-02;BRD-K50272644-001-01-9;NCGC00180848-02_C15H20O4_Naphtho[1,2-b]furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-4,6-dihydroxy-5a,9-dimethyl-3-methylene-, (3aR,4R,5aS,6S,9aR,9bS)-	264.136159	1.1821999999999997	negative	nihnp	pluskal_nih_15P_A5_id
LJOQGZACKSYWCH-WZBLMQSHSA-N	LJOQGZACKSYWCH	CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1c2cc(OC)ccc2ncc1	HYDROQUININE	"HYDROQUININE;Dihydroquinine;522-66-7;(1R)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol;hydroquinidine;(-)-Dihydroquinine;31J3Q51T6L;C20H26N2O2;(-)-hydroquinine;(R)-((1S,2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol;10,11-dihydroquinine;(-)-10,11-dihydroquinine;Hydrochinin;Quinine, 10,11-dihydro-;UNII-31J3Q51T6L;MFCD00151107;NSC-41799;1435-55-8;EINECS 208-334-0;NSC 41799;Hydroquinine, 98%;""Dihydroquinidine;(+)-Hydroquinidine;Hydroconquinine"";HYDROQUININE [MI];HYDROQUININE [WHO-DD];SCHEMBL109600;Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (8.alpha.,9R)-;CHEMBL588934;MEGxp0_001893;DIHYDROQUININE [WHO-IP];ACon1_002104;DTXSID70878516;CHEBI:135994;AKOS015920285;DB13718;(-)-Dihydroquinine, analytical standard;NCGC00179825-01;NCGC00385355-01;AC-30190;QUINIDINE SULFATE IMPURITY C [WHO-IP];QUININE BISULFATE IMPURITY C [WHO-IP];D70296;EN300-1710087;QUININE SULFATE IMPURITY C [EP IMPURITY];(8a,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol;Q5276450;BRD-K13794225-001-01-5;QUININE HYDROCHLORIDE IMPURITY C [EP IMPURITY];(8alpha,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol;Z3234911758;QUININE BISULFATE HEPTAHYDRATE IMPURITY C [WHO-IP];Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (8alpha,9R)-;(8.ALPHA.,9R)-10,11-DIHYDRO-6'-METHOXYCINCHONAN-9-OL;(R)-((2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol;(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol;(R)-((2S,4S,5R)-5-ETHYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(6-METHOXYQUINOLIN-4-YL)METHANOL [WHO-IP];NCGC00385355-01_C20H26N2O2_(8alpha,9R)-6'-Methoxy-10,11-dihydrocinchonan-9-ol"	326.199428	2.4516600000000004	positive	nihnp	pluskal_nih_15P_A5_id
KFFCKOBAHMGTMW-WNIRDIQNSA-N	KFFCKOBAHMGTMW	COc1c(OC)cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)cc1	COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1	MEGxp0_000526	MEGxp0_000526;ACon1_000601;NCGC00168923-01;NCGC00168923-03;BRD-A21325459-001-01-7;NCGC00168923-03_C27H34O11_beta-D-xylo-Hexopyranoside, 4-[(1S,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl, (4xi)-	534.210112	-0.9927599999999964	both	nihnp	pluskal_nih_15P_A5_id
LPMXVESGRSUGHW-RSTGETGLSA-N	LPMXVESGRSUGHW	CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	C[C@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4C(CC[C@]3(O)C2)[C@@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)[C@@H](O)[C@@H](O)[C@H]1O	MEGxp0_000206	MEGxp0_000206;ACon1_000154;NCGC00180829-01;NCGC00180829-02;BRD-A68558664-001-01-8;NCGC00180829-02_C29H44O12_Card-20(22)-enolide, 3-[(6-deoxy-beta-D-talopyranosyl)oxy]-1,5,11,14,19-pentahydroxy-, (1beta,3beta,5beta,8xi,9xi,11alpha)-	584.283277	-1.5149999999999972	negative	nihnp	pluskal_nih_15P_A5_id
SZLZWPPUNLXJEA-QEGASFHISA-N	SZLZWPPUNLXJEA	COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC)c1c(cc(OC)cc1)[nH]4	COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4	rescinnamine	rescinnamine;Rescinnamin;Cinnaloid;Rescisan;Resealoid;Scinnamina;24815-24-5;Moderil;Cartric;Apoterin;Reserpinine;Cinnasil;Paresinan;Raurescin;Apolon;Tsuruselpi S;Methyl trimethoxycinnamoylreserpate;Reserpinine (C35 alkaloid);Anaprel;Rozex;Normorescina;Cinamine;Cinatabs;Raupyrol;Raurescine;Recinnamine;Recitensina;Rescaloid;Rescamin;Rescidan;Rescinpal;Rescitens;Reserpinene;Reskinnamin;Tenamine;Rescin;Resipal;Tuareg;Trimethoxy cinnamoyl reserpate de methyl;Apoterin S;NSC15628;NSC-15628;Q6W1F7DJ2D;DTXSID3023554;CHEBI:28572;3,4,5-Trimethoxycinnamoyl methyl reserpate;Trimethoxycinnamoyl methyl reserpate;3,4,5-Trimethylcinnamoyl methyl reserpate;Rescinamina;Rescinnamina;Rescinnamine (VAN);Rescinnaminum;3,4,5-Trimethylcinnamic acid, ester with methyl reserpate;Rescinnamina [DCIT];3,4,5-Trimethoxycinnamic acid, methyl reserpate;Methyl 18-O-(3,4,5-trimethoxycinnamoyl)reserpate;Methyl reserpate 3,4,5-trimethoxycinnamic acid ester;methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;Rescinamina [INN-Spanish];Rescinnaminum [INN-Latin];Resepinine (C35 alkaloid);CCRIS 4711;Tsuruselpi S (TN);HSDB 2176;EINECS 246-471-8;Rescinnamine (JAN/INN);Reserpic acid methyl ester 3,4,5-trimethoxycinnamate;NSC 15628;Trimethoxy cinnamoyl reserpate de methyl [French];UNII-Q6W1F7DJ2D;BRN 0075328;AI3-52763;Rescinnamine [INN:BAN:JAN:NF];NCGC00016787-01;methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-({(2E)-3-[3,4,5-tris(methyloxy)phenyl]prop-2-enoyl}oxy)yohimban-16-carboxylate;Prestwick_558;CAS-24815-24-5;Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-;Prestwick2_000568;Prestwick3_000568;RESCINNAMINE [MI];RESCINNAMINE [INN];RESCINNAMINE [JAN];RESCINNAMINE [HSDB];CHEMBL1668;RESCINNAMINE [VANDF];BSPBio_000356;RESCINNAMINE [MART.];11,17alpha-Dimethoxy-18beta-((1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylic acid methyl ester;3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester), (E)-;4-25-00-01323 (Beilstein Handbook Reference);Methyl 1alpha,2beta,3alpha,4,4aalpha,5,7,8,13,13bbeta,14,14aalpha-dodecahydro-2alpha,11-dimethoxy-3beta-(3,4,5-trimethoxycinnamoyloxy)benz(g)indolo(2,3-a)quinolizine-1beta-carboxylate;MLS002153878;Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-oxy)-, methyl ester, (3beta,16beta,17alpha,18beta(E),20alpha)-;RESCINNAMINE [WHO-DD];SCHEMBL181966;BPBio1_000392;GTPL7098;MEGxp0_001952;3,4,5-trimethoxycinnamic acid ester of methyl reserpate;O-(3,4,5-Trimethoxy-trans-cinnamoyl) methyl reserpate;ACon1_002115;CHEBI:92923;DTXCID001079620;HMS1569B18;HMS2096B18;HMS2234E08;RESCINNAMINE [ORANGE BOOK];HY-A0220;Methyl 18.beta.-hydroxy-11,17.alpha.-dimethoxy-3.beta.,20.alpha.-yohimban-16.beta.-carboxylate;Tox21_110611;Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate;3,5-Trimethoxycinnamoyl methyl reserpate;NCGC00179585-03;NCGC00179585-04;3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester);3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester);SMR001233232;3,5-Trimethoxycinnamic acid, methyl reserpate;C06540;D00198;EN300-19731914;METHYL 3,4,5-TRIMETHOXYCINNAMOYL RESERPATE;Q409978;BRD-K52930707-001-02-2;BRD-K52930707-001-04-8;(3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-11,17-DIMETHOXY-18-(((2E)-1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPEN-1-YL)OXY)-YOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER;11,17-Dimethoxy-18-[[1-oxo-3-3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-3,20-yohimban-16-carboxylic acid methyl ester;3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester);Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate;methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate;methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate;methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate;Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(((2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-;Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-, methyl ester, (3b,16b,17a,18b,20a)-;Yohimban-16-carboxylic acid,17-dimethoxy-18-[[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-;Yohimban-16-carboxylicacid,11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]oxy]-,methyl ester, (3b,16b,17a,18b,20a)-;NCGC00179585-04_C35H42N2O9_Cinnaloid	634.289031	2.128510000000003	both	nihnp	pluskal_nih_15P_A5_id
DOCCRJVKOCRZSY-UHFFFAOYSA-N	DOCCRJVKOCRZSY	CC(NC(=O)CC(=O)O)c1nc(=O)c2ccccc2[nH]1	CC(NC(=O)CC(=O)O)c1nc(=O)c2ccccc2[nH]1	NCGC00385407-01	NCGC00385407-01;NCGC00385407-01_C13H13N3O4_	275.090606	0.9917600000000002	both	nihnp	pluskal_nih_15P_A6_id
YNHVZXATNGMVNC-UHFFFAOYSA-N	YNHVZXATNGMVNC	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1	O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1	histidyltryptophyldiketopiperazine	histidyltryptophyldiketopiperazine;ACon0_001419;NCGC00385408-01;C22162;NCGC00385408-01_C17H17N5O2_3-(1H-Imidazol-4-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5-piperazinedione	323.138225	0.1215599999999995	both	nihnp	pluskal_nih_15P_A6_id
AKIRMBMADXTLAC-BMXXHOQXSA-N	AKIRMBMADXTLAC	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)=CC(=O)OC	C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC/C(C)=C/C(=O)OC	(1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid	(1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;MEGxp0_000305;ACon1_000602;CHEBI:182244;NCGC00168922-01;NCGC00168922-02;BRD-A36278463-001-01-5;NCGC00168922-02_C21H32O4_1-Naphthalenecarboxylic acid, decahydro-5-[(3E)-5-methoxy-3-methyl-5-oxo-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1S,4aR,5S)-	348.23006	4.749400000000004	missing	nihnp	pluskal_nih_15P_A6_id
GIGLNPLPIFRSFH-UHFFFAOYSA-N	GIGLNPLPIFRSFH	COc1c(O)cc2c(c1)CC[N+](C)([O-])C21Cc2c(c3c(cc2)OCO3)C1O	COc1c(O)cc2c(c1)CC[N+](C)([O-])C21Cc2c(c3c(cc2)OCO3)C1O	Fumaritine N-oxide	Fumaritine N-oxide;CHEBI:181320;NCGC00385471-01;6-methoxy-2-methyl-2-oxidospiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol;60604-88-8;NCGC00385471-01_C20H21NO6_6'-Methoxy-2'-methyl-3',4',6,8-tetrahydro-2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinoline]-7',8-diol 2'-oxide	371.136887	0.0465199999999999	positive	nihnp	pluskal_nih_15P_A6_id
ISXANBIHUVHPID-PHDNZIQFSA-N	ISXANBIHUVHPID	CC(=O)C=CC1(O)C(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)C	CC(=O)/C=C/C1(O)C(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	NCGC00385470-01	NCGC00385470-01;NCGC00385470-01_C19H32O8_4-Hydroxy-3,3,5-trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]cyclohexyl beta-D-glucopyranoside	388.209718	-0.4960999999999995	negative	nihnp	pluskal_nih_15P_A6_id
SSYUWECTPJGUGD-BNFZFUHLSA-N	SSYUWECTPJGUGD	CCC=CC=CC1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O	CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O	NCGC00385405-01	NCGC00385405-01;NCGC00385405-01_C26H30O9_	486.188983	1.5733499999999998	both	nihnp	pluskal_nih_15P_A6_id
QZGOQORSUIQVIR-CDTKZNFUSA-N	QZGOQORSUIQVIR	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(=O)O)C(=O)O)Cc3c1O2	CC1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(=O)O)C(=O)O)Cc3c1O2	MEGxm0_000027	MEGxm0_000027;ACon1_000792;NCGC00169355-01;NCGC00169355-02;BRD-A22458006-001-01-3;NCGC00169355-02_C28H37NO8_Pentanedioic acid, 2-[(6'S,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-	515.251917	2.4840500000000008	both	nihnp	pluskal_nih_15P_A6_id
PRWWZXHOHQRKDQ-SVDQWWJBSA-N	PRWWZXHOHQRKDQ	C=CC(C)(O)CCC=C(C)C(=O)OC1C2OC2(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O	C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]12O	MEGxp0_001093	MEGxp0_001093;ACon0_000015;ACon1_000140;CHEBI:182912;NCGC00180843-01;NCGC00180843-03;BRD-K33010381-001-01-2;[(1aR,1bS,2S,5aS,6R,6aS)-5a-hydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-b]pyran-6-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate;[(1S,2R,4S,5R,6S,10S)-6-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate;NCGC00180843-03_C25H36O12_2,7-Octadienoic acid, 6-hydroxy-2,6-dimethyl-, (1aR,1bS,2S,5aS,6R,6aS)-2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a-hydroxy-1a-methyloxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E,6S)-	528.220677	-1.2333999999999978	both	nihnp	pluskal_nih_15P_A6_id
CWOFGGNDZOPNFG-UHFFFAOYSA-N	CWOFGGNDZOPNFG	CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O	CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O	9-Epiblumenol B	"9-Epiblumenol B;22841-42-5;9-Epiblumel B;blumenol B;7,8-Dihydrovomifoliol;4-(1-Hydroxy-4-oxo-2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanol;4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one;36151-01-6;""4-Hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one; 4-(1-Hydroxy-4-keto-2,6,6-trimethyl-2-cyclohexen-1-yl)-butan-2-ol"";CHEBI:181049;NCGC00385600-01;6-Hydroxy-6-(3-hydroxybutyl)-1,5,5-trimethyl-1-cyclohexene-3-one;NCGC00385600-01_C13H22O3_2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethyl-"	226.156895	1.8238	negative	nihnp	pluskal_nih_15P_A7_id
KYVUMEGNMQDSHO-ISEXSMSQSA-N	KYVUMEGNMQDSHO	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC	C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC	oleoside dimethyl ester	oleoside dimethyl ester;CHEMBL1087778;ACon1_001390;NCGC00180557-01;NCGC00180557-02;BRD-K52189678-001-01-2;NCGC00180557-02_C18H26O11_Methyl (2S,3Z,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate	418.147512	-1.6582999999999986	both	nihnp	pluskal_nih_15P_A7_id
YJXDGWUNRYLINJ-POZBICLPSA-N	YJXDGWUNRYLINJ	CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4cocc4)OC(=O)C4OC43C12C	CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@@]3(C)[C@H](c4cocc4)OC(=O)[C@H]4O[C@]43[C@@]21C	gedunin	gedunin;2753-30-2;(6R,6aS,6bR,7aS,10R,10aS,12bR)-10-(furan-3-yl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl acetate;Spectrum_000333;Spectrum2_000234;Spectrum3_000012;Spectrum4_001962;Spectrum5_000809;BSPBio_001643;KBioGR_002428;KBioSS_000813;SPECTRUM100032;DivK1c_001038;SPBio_000307;DTXSID3041033;SCHEMBL12998444;HMS503O17;KBio1_001038;KBio2_000813;KBio2_003381;KBio2_005949;KBio3_000743;CHEBI:182010;NINDS_001038;HMS1922N20;(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-5-(Acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a,decahydro-4b,7,7,10a,12a,-pentamethyloxireno[c]phenanthro[1,2-d]pyran-3,8(3aH,4bH)-dione;CCG-39796;SDCCGMLS-0066345.P001;IDI1_001038;NCGC00179126-01;NCGC00179126-03;J-016804;BRD-A48397526-001-02-2;BRD-A48397526-001-03-0;[(1S,2R,4S,7S,8S,12R,19R)-7-(uran-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate;1-(3-Furyl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-1,3,3a,4b,5,6,6a,7,8,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]oxireno[2,3-d]isochromen-5-yl acetate;NCGC00179126-03_C28H34O7_(6R,6aS,6bR,7aS,10S,10aS,12bR)-10-(3-Furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl acetate	482.230453	4.505990000000004	missing	nihnp	pluskal_nih_15P_A7_id
ZZSVMUQQFFDKCD-BSWVNRIFSA-N	ZZSVMUQQFFDKCD	CC(=O)OCC1(O)C(O)CC2C(COC3OC(CO)C(O)C(O)C3O)=COC(OC(=O)CC(C)C)C21	CC(=O)OC[C@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2C[C@@H]1O	CHEBI:181863	CHEBI:181863;NCGC00385671-01;[(1S,4aS,6S,7R,7aS)-7-(acetyloxymethyl)-6,7-dihydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate;NCGC00385671-01_C23H36O13_Butanoic acid, 3-methyl-, (1S,4aS,6S,7R,7aS)-7-[(acetyloxy)methyl]-4-[(beta-D-glucopyranosyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxycyclopenta[c]pyran-1-yl ester	520.215591	-2.076399999999996	both	nihnp	pluskal_nih_15P_A7_id
ZROMRLOBUYCHGL-HIFZTHFUSA-N	ZROMRLOBUYCHGL	CC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(O)(C6=CC(=O)OC6)CCC54O)CC3OC2O1	C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1	NCGC00385528-01	NCGC00385528-01;NCGC00385528-01_C29H40O10_7aH,13aH-Cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-13a-carboxaldehyde, 1-(2,5-dihydro-5-oxo-3-furanyl)eicosahydro-1,3a,11,11a-tetrahydroxy-9,15a-dimethyl-, (1S,3aS,3bR,6aR,9R,11R,11aS,12aR,13aR,15aS)-	548.262147	1.115599999999999	negative	nihnp	pluskal_nih_15P_A7_id
YPMOTUXWPXDQDJ-PCIRLDFKSA-N	YPMOTUXWPXDQDJ	OCC1OC(Oc2cc(-c3cc4c(cc(OC5OC(CO)C(O)C(O)C5O)cc4)o3)cc(O)c2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc(-c3cc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)o3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Mulberroside F	Mulberroside F;193483-95-3;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-benzofuran-6-yl]oxy]oxane-3,4,5-triol;MulberrosideF;SCHEMBL22522090;CHEBI:169030;HY-N3518;NCGC00385534-01;CS-0023695;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-benzouran-6-yl]oxy]oxane-3,4,5-triol;NCGC00385534-01_C26H30O14_3-[6-(beta-D-Glucopyranosyloxy)-1-benzofuran-2-yl]-5-hydroxyphenyl beta-D-glucopyranoside	566.163556	-4.032869999999996	both	nihnp	pluskal_nih_15P_A7_id
LHQRIOQQQLCBMN-STZFKDTASA-N	LHQRIOQQQLCBMN	CC=C(C)C(=O)OC1C=C2C3C(C)C(C)C(OC(=O)C(C)C(C)O)CC3(C)CCC2(C)C2(C)CC(OC(C)=O)C3C(C)(C)C(O)C(=O)CC3(C)C12	C/C=C(/C)C(=O)OC1C=C2C3C(C)C(C)C(OC(=O)C(C)C(C)O)CC3(C)CCC2(C)C2(C)CC(OC(C)=O)C3C(C)(C)C(O)C(=O)CC3(C)C12	NCGC00385472-01	NCGC00385472-01;NCGC00385472-01_C42H64O9_2-Butenoic acid, 2-methyl-, 6-(acetyloxy)-3-hydroxy-21-(3-hydroxy-2-methyl-1-oxobutoxy)-2-oxours-12-en-11-yl ester, (2Z)-	712.455034	6.771900000000009	negative	nihnp	pluskal_nih_15P_A7_id
NFZYDZXHKFHPGA-CRYCKQKNSA-N	NFZYDZXHKFHPGA	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	NCGC00385529-01	NCGC00385529-01;NCGC00385529-01_C48H76O19_1-O-{(3beta,5xi,9xi)-3-[(2-O-Hexopyranosyl-beta-D-glucopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}-beta-D-glucopyranose	956.49808	0.2328000000000087	both	nihnp	pluskal_nih_15P_A7_id
LJOQGZACKSYWCH-LHHVKLHASA-N	LJOQGZACKSYWCH	CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1c2cc(OC)ccc2ncc1	hydroquinidine	"hydroquinidine;Dihydroquinidine;1435-55-8;Hydroconquinine;Hydroconchinine;Dihydroquinine;(+)-hydroquinidine;(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol;8P68XPY4HG;Dihydrochinidin;10,11-Dihydroquinidine;MFCD00135599;Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (9S)-;(S)-((1S,2R,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol;(+)-Dihydroquinidine;EINECS 215-862-5;GNF-Pf-2067;UNII-8P68XPY4HG;Hydroquinidine, 95%;HYDROQUINIDINE [MI];SCHEMBL308961;(8R,9S)-10,11-Dihydro-6'-methoxy-9-cinchonanol;CHEMBL531472;MEGxp0_001892;HYDROQUINIDINE [WHO-DD];ACon1_001481;DTXSID50862110;ACT08913;s4648;s4658;CCG-267773;CCG-267774;DB15300;NSC 757410;NCGC00180461-01;NCGC00180461-02;NCGC00385753-01;(+)-Dihydroquinidine, analytical standard;AS-16052;A20646;Fmoc-(S)-3-Amino-4-(2-naphthyl)butanoicacid;Q5276449;BRD-K98182306-001-01-3;""(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol;Hydroquinidine"";(S)-((2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol;NCGC00385753-01_C20H26N2O2_Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (9S)-"	326.199428	2.4516600000000004	positive	nihnp	pluskal_nih_15P_A8_id
RIFCMNAQMNUNKD-ASTDHERZSA-N	RIFCMNAQMNUNKD	C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(OC(=O)C(C)C)C12	C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@H]12	6-O-Isobutyrylbritannilactone	6-O-Isobutyrylbritannilactone;HY-N10802;NCGC00385882-01;CS-0636400;(3aR)-3-Methylene-4alpha-(isobutyryloxy)-5beta-[(S)-1-methyl-4-hydroxybutyl]-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-2-one;1259933-02-2;NCGC00385882-01_C19H28O5_Propanoic acid, 2-methyl-, (3aR,4S,7aR)-2,3,3a,4,7,7a-hexahydro-5-[(1S)-4-hydroxy-1-methylbutyl]-6-methyl-3-methylene-2-oxo-4-benzofuranyl ester;Propanoic acid, 2-methyl-, (3aR,4S,7aR)-2,3,3a,4,7,7a-hexahydro-5-[(1S)-4-hydroxy-1-methylbutyl]-6-methyl-3-methylene-2-oxo-4-benzofuranyl ester	336.193674	2.780800000000001	positive	nihnp	pluskal_nih_15P_A8_id
XZPCFZLGAZNCOI-YXNDLSKLSA-N	XZPCFZLGAZNCOI	C=C1C(=O)OC2C=C(CO)CCC=C(C=O)CC(OC(=O)CC(C)C)C12	C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)CC(OC(=O)CC(C)C)C12	NCGC00385818-01	NCGC00385818-01;NCGC00385818-01_C20H26O6_(10Z)-6-Formyl-10-(hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3-methylbutanoate	362.172939	2.2700000000000005	negative	nihnp	pluskal_nih_15P_A8_id
NDFUYJPVVCJYNZ-MVIFEUJBSA-N	NDFUYJPVVCJYNZ	CC(C=CC1(O)C(C)=CC(=O)CC1(C)COC1OC(CO)C(O)C(O)C1O)=CC(=O)O	CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O	(2E,4E)-5-[1-hydroxy-2,6-dimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid	(2E,4E)-5-[1-hydroxy-2,6-dimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;711029-32-2;NCGC00385814-01_C21H30O10_(2E,4E)-5-{6-[(beta-D-Glucopyranosyloxy)methyl]-1-hydroxy-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl}-3-methyl-2,4-pentadienoic acid;CHEBI:181513;NCGC00385814-01	442.183897	-0.9534999999999988	both	nihnp	pluskal_nih_15P_A8_id
LGVFNUIOBMTGRA-GYZJEQCASA-N	LGVFNUIOBMTGRA	CC(=CC=CC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(=O)O	C/C(=C\C=C\C(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(=O)O	CHEBI:181078	CHEBI:181078;NCGC00385750-01;NCGC00385750-01_C30H44O3_(22E,24E)-3-Oxo-9,19-cyclolanosta-22,24-dien-26-oic acid;(2E,4E)-2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hepta-2,4-dienoic acid	452.329045	7.217800000000007	missing	nihnp	pluskal_nih_15P_A8_id
CTHCZGUSHSEEMA-UHFFFAOYSA-N	CTHCZGUSHSEEMA	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(O)CC(=O)O)C2C	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(O)CC(=O)O)C2C	NCGC00385751-01	NCGC00385751-01;NCGC00385751-01_C21H30O14_4-{[1-(Hexopyranosyloxy)-4-(methoxycarbonyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxy}-3-hydroxy-4-oxobutanoic acid	506.163556	-2.764299999999995	both	nihnp	pluskal_nih_15P_A8_id
DUNFAZHEVVYXGG-NZDLZCSJSA-N	DUNFAZHEVVYXGG	COc1c(O)ccc(C=CC(=O)OC2CC(C)=C(C(=O)O)C2=CCOC2OC(CO)C(O)C(O)C2O)c1	COc1c(O)ccc(/C=C/C(=O)OC2CC(C)=C(C(=O)O)/C2=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	NCGC00385813-01_C25H30O12_(5E)-5-[2-(beta-D-Glucopyranosyloxy)ethylidene]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}-2-methyl-1-cyclopentene-1-carboxylic acid	NCGC00385813-01_C25H30O12_(5E)-5-[2-(beta-D-Glucopyranosyloxy)ethylidene]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}-2-methyl-1-cyclopentene-1-carboxylic acid	522.173726	-1.1060299999999983	both	nihnp	pluskal_nih_15P_A8_id
DKYDBQQIQAPGMH-VEPJOZAASA-N	DKYDBQQIQAPGMH	COC1C(O)C(C)OC(OC2CC(O)C3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O	CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O	MEGxp0_000210	MEGxp0_000210;NCGC00385673-01;NCGC00385673-01_C30H46O9_Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl-alpha-D-talopyranosyl)oxy]-1,14-dihydroxy-, (1beta,3beta,5beta,9xi)-	550.314183	2.080999999999999	negative	nihnp	pluskal_nih_15P_A8_id
JJRYPZMXNLLZFH-AATRIKPKSA-N	JJRYPZMXNLLZFH	CC(=O)C=CC1(O)C(C)=CC(=O)CC1(C)C	CC(=O)/C=C/C1(O)C(C)=CC(=O)CC1(C)C	6-Hydroxy-4,7-megastigmadiene-3,9-dione	6-Hydroxy-4,7-megastigmadiene-3,9-dione;4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one;2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-;15764-81-5;(6R)-6-hydroxy-3-oxo-alpha-ionone;4-Hydroxy-3,5,5-trimethyl-4-[3-oxo-1-butenyl]-2-cyclohexen-1-one;SCHEMBL11614056;SCHEMBL18058614;CHEBI:18429;DTXSID101150235;4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one;(+/-)-6-Hydroxy-3-oxo-alpha-ionone;NCGC00386113-01;C04223;(6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione;Q27103073;2-Cyclohexen-1-one-4-ol, 3,5,5-trimethyl-4-(3-oxo-1-butenyl);4-[(E)-3-Oxo-1-butenyl]-4-hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one;4-Hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-butenyl]-2-cyclohexen-1-one;4-Hydroxy-4-(3-oxo-1-butenyl)-3,5,5-trimethylcyclohex-2-en-1-one;4-Hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]-2-cyclohexen-1-one;14398-38-0;NCGC00386113-01_C13H18O3_2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]-	222.125594	1.808	negative	nihnp	pluskal_nih_15P_A9_id
OUGZTEBDFKLHPZ-UHFFFAOYSA-N	OUGZTEBDFKLHPZ	CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O	CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O	Acremine I	Acremine I;BS-1341;NCGC00385941-01;2-hydroxy-3-[3-(2-hydroxypropan-2-yl)oxiran-2-yl]-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-5-one;NCGC00385941-01_C12H16O5_5-Hydroxy-4-[3-(2-hydroxy-2-propanyl)-2-oxiranyl]-1-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one	240.099774	-0.4478000000000003	negative	nihnp	pluskal_nih_15P_A9_id
ASZIGQFYGXSPCO-UHFFFAOYSA-N	ASZIGQFYGXSPCO	C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12	C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12	britannilactone	britannilactone;33620-72-3;CHEBI:182250;NCGC00385885-01;(3AS,4S,7AR)-4-HYDROXY-5-[(2S)-5-HYDROXYPENTAN-2-YL]-6-METHYL-3-METHYLIDENE-3A,4,7,7A-TETRAHYDRO-1-BENZOFURAN-2-ONE;4-hydroxy-5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzouran-2-one;NCGC00385885-01_C15H22O4_(3aS,4S,7aR)-4-Hydroxy-5-[(2S)-5-hydroxy-2-pentanyl]-6-methyl-3-methylene-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one	266.151809	1.5739	positive	nihnp	pluskal_nih_15P_A9_id
ZHZZKRDEPZMPLJ-ZJWJCFAPSA-N	ZHZZKRDEPZMPLJ	CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2C(O)C1	CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1	NCGC00385887-01	NCGC00385887-01;NCGC00385887-01_C15H18O5_(3S,3aR,4S,9aS,9bR)-4-Hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione	278.115424	0.3628	negative	nihnp	pluskal_nih_15P_A9_id
CJDRUOGAGYHKKD-UHFFFAOYSA-N	CJDRUOGAGYHKKD	CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O	CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O	Aritmina	Aritmina;Cartagine;Tajmalin;Takhmalin;MLS002638439;NSC15627;Ajmalan-17,21-diol;NSC-15627;Ajmalan-17,21-diol, (17R,21.alpha.)-;SCHEMBL23295973;DTXSID10859864;HMS3373D08;Ajmalan-17, (17R,21.alpha.)-;NCGC00179061-05;SMR001547919;DB-051115;FT-0621942;FT-0651248;5H-6,10:11,12a-Dimethanoindolo[3,2-b]quinolizine, ajmalan-17,21-diol deriv.;WLN: T5 F6 E56 B6 B6/CR/NS A 5BBCEO S EX LN ONT&TTTTJ DQ L1 PQ Q2;860214-04-6;NCGC00179061-05_C20H26N2O2_Ajmalan-17,21-diol	326.199428	1.1191799999999996	positive	nihnp	pluskal_nih_15P_A9_id
BLGXFZZNTVWLAY-UHFFFAOYSA-N	BLGXFZZNTVWLAY	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	.beta.-Yohimbine	".beta.-Yohimbine;Amberlite CG-400;NSC407306;methyl 17-hydroxy-20xi-yohimban-16-carboxylate;Corynanthin;CHEBI:48565;483-09-0;Methyl 17-hydroxyyohimban-16-carboxylate;Isorauhimbin;methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)-;37247-87-3;""alpha-Yohimbine;Corynanthidine;Isoyohimbine"";""(-)-beta-Yohimbine; Amsonin; Amsonine; NSC 93133; beta-Yohimbin"";""3-Epirauwolscine; 3-epi-Rauwolscine"";NSC-93133;EC-Yohimbine;A.-Yohimbine;NSC-407306;COYNANTHINE;Methyl 17-hydroxyyohimban-16-carboxylate #;NSC19509;Yohimbol-16.alpha.-carboxylic acid, methyl ester;MLS000863574;SCHEMBL564022;MEGxp0_001106;MEGxp0_002061;Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.;CHEMBL1531132;Yohimban-16.alpha.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester;ACon1_000583;ACon1_000625;BDBM86230;DTXSID60859258;HMS2269J09;HMS3370N12;HMS3372A16;HMS3744C13;NSC_2866;NSC93133;BBL008941;STK801336;AKOS005612952;NCGC00015878-03;NCGC00015878-04;NCGC00015878-08;CAS_146-48-5;NCI60_001630;NCI60_003875;NCI60_003876;SMR000440723;DB-050190;DB-051541;FT-0603181;FT-0696324;Yohimban-16.beta.-carboxylic acid, methyl ester;L000506;Yohimban-16.alpha.-carboxylic acid, methyl ester;BRD-A51410489-001-01-4;BRD-A51410489-003-02-8;Q27121266;B0005-144043;Yohimban-16-carboxylic acid, methyl ester, (16.alpha.,17.beta.)-;Yohimban-16-carboxylic acid, methyl ester, (16.beta.,17.alpha.)-;1,2,3,4,4a,5,7,8,13,13b,14,14a-Dodecahydro-2-hydroxy-1-(methoxycarbonyl)benz[g]indolo[2,3-a]quinolizine;Methyl 18-hydroxy-3,13- diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa- 2(10),4,6,8-tetraene-19-carboxylate;NCGC00015878-08_C21H26N2O3_Methyl (16alpha,17alpha)-17-hydroxyyohimban-16-carboxylate"	354.194343	2.10926	positive	nihnp	pluskal_nih_15P_A9_id
HHDWDLBSGSYIQQ-GNDDPXJISA-N	HHDWDLBSGSYIQQ	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)C(O)C2(C)O	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O	Lamalbid	Lamalbid;52212-87-0;LAMALBIDE;methyl (1S,4aS,5S,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate;SCHEMBL9056954;CHEMBL1079619;DTXSID101346292;HY-N8724;NCGC00385998-01;CS-0148974;D85063;NCGC00385998-01_C17H26O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,6,7-trihydroxy-7-methyl-, methyl ester, (1S,4aS,5S,6S,7R,7aS)-	422.142426	-4.065099999999995	negative	nihnp	pluskal_nih_15P_A9_id
FECZMYDDHKVQIA-MHLHJPRMSA-N	FECZMYDDHKVQIA	CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC1(O)CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O	C[C@]12CC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]1(O)CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	NCGC00385999-01	NCGC00385999-01;NCGC00385999-01_C29H44O10_Card-20(22)-enolide, 3-(beta-D-glucopyranosyloxy)-5,14-dihydroxy-, (3alpha,5beta,8xi,9xi)-	552.293448	0.5434000000000005	negative	nihnp	pluskal_nih_15P_A9_id
DDMAUIOCNQXFHL-AWEZNQCLSA-N	DDMAUIOCNQXFHL	COc1c(CC=C(C)C)c(OC)c2CC(c3c(O)cc(O)cc3)COc2c1	COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)cc(O)cc3)COc2c1	Glyasperin D	Glyasperin D;142561-10-2;CHEBI:69084;T6ZF2ZY8CW;4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol;4-((R)-5,7-Dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl)-benzene-1,3-diol;GlyasperinD;4-[(R)-5,7-Dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl]-benzene-1,3-diol;UNII-T6ZF2ZY8CW;4-[(3r)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2h-chromen-3-yl]benzene-1,3-diol;MLS000697603;CHEMBL1563332;DTXSID80931525;HMS2270J03;HY-N6975;BDBM50172095;NCGC00247521-01;NCGC00247521-02;SMR000470940;CS-0101416;Q27137423;4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chroman-3-yl]benzene-1,3-diol;1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-;1,3-BENZENEDIOL, 4-(3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTENYL)-2H-1-BENZOPYRAN-3-YL)-, (R)-;4-((3R)-3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-1,3-BENZENEDIOL;4-[5,7-Dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol;NCGC00247521-02_C22H26O5_4-[(3R)-5,7-Dimethoxy-6-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzenediol	370.178024	1.86622	both	nihnp	pluskal_nih_15P_A10_id
DIKMWTRJIZQJMY-CYFREDJKSA-N	DIKMWTRJIZQJMY	C=CC(C)(C)c1c(CC2NC(=O)C(C)NC2=O)c2cc(CC=C(C)C)cc(CC=C(C)C)c2[nH]1	C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](C)NC2=O)c2cc(CC=C(C)C)cc(CC=C(C)C)c2[nH]1	echinulin	echinulin;Echinuline;1859-87-6;3DP19VPN8U;CHEMBL251450;(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione;2,5-Piperazinedione, 3-((2-(1,1-dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-6-methyl-, (3S,6S)-;(3s,6s)-3-methyl-6-{[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-en-1-yl)-1h-indol-3-yl]methyl}piperazine-2,5-dione;UNII-3DP19VPN8U;2,5-Piperazinedione, 3-[[2-(1,1-dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl]methyl]-6-methyl-, (3S,6S)-;ECHINULINE [MI];CHEBI:68193;BAA85987;HY-N3796;BDBM50223401;MFCD08274573;AKOS030213189;NCGC00386111-01;CS-0024238;Q27257084;(3S,6S)-3-[[2-(1,1-dimethyl-2-propen-1-yl)-5,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl]-6-methyl-2,5-piperazinedione;(3S,6S)-3-[[2-(1,1-dimethylallyl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methyl-piperazine-2,5-dione;3-((2-(1,1-Dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-6-methyl-2,5-piperazinedione;NCGC00386111-01_C29H39N3O2_(3S,6S)-3-Methyl-6-{[2-(2-methyl-3-buten-2-yl)-5,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl}-2,5-piperazinedione	461.304227	4.547240000000004	missing	nihnp	pluskal_nih_15P_A10_id
UTBCORIJXVSSBE-OQLLNIDSSA-N	UTBCORIJXVSSBE	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(=CCO)CO	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CC/C(=C\CO)CO	CHEBI:182047	CHEBI:182047;NCGC00347803-02;5-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;NCGC00347803-02_C20H32O4_1-Naphthalenecarboxylic acid, decahydro-5-[(3E)-5-hydroxy-3-(hydroxymethyl)-3-penten-1-yl]-1,4a-dimethyl-6-methylene-	336.23006	3.5411000000000032	missing	nihnp	pluskal_nih_15P_C2_id
YPQNDHHCUQGPFN-UHFFFAOYSA-N	YPQNDHHCUQGPFN	COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1	COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1	2-(3-Methoxy-4-hydroxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran	2-(3-Methoxy-4-hydroxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran;SCHEMBL13506024;CHEBI:182462;NCGC00386034-01;4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol;NCGC00386034-01_C21H26O5_4-[5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenol	358.178024	2.543740000000001	positive	nihnp	pluskal_nih_15P_C2_id
IBFYXTRXDNAPMM-BVTMAQQCSA-N	IBFYXTRXDNAPMM	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	Geniposide	Geniposide;24512-63-8;Jasminoidin;CHEBI:5299;169799-41-1;145295QLXY;methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-;methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;27745-20-6;(1S,4aS,7aS)-Methyl 7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;UNII-145295QLXY;Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-;Genipin 1-glucoside;CHEMBL462894;Geniposide, >=98% (HPLC);DTXSID101318419;HMS3884F17;Methyl (1S)-1alpha-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylate;BDBM50478840;MFCD16036219;s2411;AKOS025311228;CCG-268498;NCGC00346662-04;NCGC00346662-06;C09781;AB01558902_03;BRD-K57275767-001-03-2;Q27106709;(1S)-1alpha-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic Acid Methyl Ester;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)- 1,4A,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S,4AS,7AS)-;Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7aalpha))-;methyl(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;NCGC00346662-04_C17H24O10_Methyl (1S,4aS,7aS)-1-(beta-D-glucopyranosyloxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate	388.136947	-2.229099999999998	both	nihnp	pluskal_nih_15P_C2_id
DAELTTGCCPRYTP-ZLQZEYEISA-N	DAELTTGCCPRYTP	C=CCc1ccc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc1	C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1	Lusitanicoside	Lusitanicoside;499-35-4;C10474;(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol;AC1L9DFB;Chavicol beta-rutinoside;CHEBI:6575;SCHEMBL14075608;DTXSID30331955;MolPort-005-945-865;NCGC00386037-01;NP-013522;Q27107250;NCGC00386037-01_C21H30O10_4-Allylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	442.183897	-2.071519999999997	missing	nihnp	pluskal_nih_15P_C2_id
JWDDEDFQFOCWRN-QXKJUZRNSA-N	JWDDEDFQFOCWRN	C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12	(3As,5aS,5bR,9S,11aR,13aR)-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a-dicarboxylic acid	(3As,5aS,5bR,9S,11aR,13aR)-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a-dicarboxylic acid;2572-03-4;NCGC00347611-02;NCGC00347611-02_C30H46O5_(3beta,5xi,9xi,18xi,19xi)-3-Hydroxylup-20(29)-ene-27,28-dioic acid	486.334525	6.154200000000007	negative	nihnp	pluskal_nih_15P_C2_id
MHNHQOVNRYKGDF-HWKANZROSA-N	MHNHQOVNRYKGDF	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)C=Cc3cc(O)c(O)cc3)C(O)C(O)C12	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3cc(O)c(O)cc3)C(O)C(O)C12	NCGC00386039-01	NCGC00386039-01;NCGC00386039-01_C26H32O15_Cyclopenta[c]pyran-4-carboxylic acid, 7-[[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]methyl]-1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,6-dihydroxy-, methyl ester	584.17412	-3.5116299999999967	negative	nihnp	pluskal_nih_15P_C2_id
AWFZJSUJFSUBQU-FZEZCDDVSA-N	AWFZJSUJFSUBQU	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O	NCGC00347376-02	NCGC00347376-02;NCGC00347376-02_C36H56O11_Hexopyranose, 1-O-[(3beta,5xi,9xi,18xi)-3,19,24-trihydroxy-24,28-dioxours-12-en-28-yl]-	664.382263	2.527599999999999	both	nihnp	pluskal_nih_15P_C2_id
YBYIAPOSRNODNJ-JTRURVGESA-N	YBYIAPOSRNODNJ	CC1(C)CCC23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2O)C3C1	CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1	NCGC00386040-01_C52H86O22_alpha-L-Arabinopyranoside, (3beta,5xi,9xi,16alpha)-13,28-epoxy-16,23-dihydroxyoleanan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-[O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-	NCGC00386040-01_C52H86O22_alpha-L-Arabinopyranoside, (3beta,5xi,9xi,16alpha)-13,28-epoxy-16,23-dihydroxyoleanan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-[O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-;114318-84-2;NCGC00386040-01	1062.561074	-2.1000999999999834	both	nihnp	pluskal_nih_15P_C2_id
KRXLVSZOLMEYHF-RIKZZRQGSA-N	KRXLVSZOLMEYHF	CC=C(C)C(=O)OCC(=CC)C(=O)OCC=Cc1ccc(OC)cc1	C/C=C(/COC(=O)/C(C)=C/C)C(=O)OC/C=C/c1ccc(OC)cc1	NCGC00386046-01	NCGC00386046-01;[(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate;NCGC00386046-01_C20H24O5_(2Z)-2-({[(2E)-3-(4-Methoxyphenyl)-2-propen-1-yl]oxy}carbonyl)-2-buten-1-yl (2E)-2-methyl-2-butenoate	344.162374	3.1901800000000016	missing	nihnp	pluskal_nih_15P_C3_id
MATGKVZWFZHCLI-LSDHHAIUSA-N	MATGKVZWFZHCLI	COc1c(O)ccc(CC2COC(=O)C2Cc2cc(OC)c(O)cc2)c1	COc1c(O)ccc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)cc2)c1	Matairesinol	"Matairesinol;(-)-Matairesinol;580-72-3;Artigenin congener;(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone;XLW63P8WUA;(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one;CHEBI:6698;CHEMBL425148;(8R,8'R)-(-)-Matairesinol;Matai-resinol;rac Matairesinol;2(3H)-Furanone, dihydro-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-, (3R-trans)-;2(3H)-Furanone, dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R-trans)-;UNII-XLW63P8WUA;SCHEMBL120499;MEGxp0_001689;2(3H)-Furanone, dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-;FEMA NO. 4762;ACon1_001075;Matairesinol, analytical standard;DTXSID40920490;Matairesinol, >=85% (HPLC);HMS3649D06;""(3R,4R)-Dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone; (-)-Matairesinol; (8R,8'R)-(-)-Matairesinol"";HY-N3312;BDBM50240921;DB04200;NCGC00169701-01;NCGC00169701-03;MAX;MS-25629;2(3H)-Furanone, dihydro-3,4-divanillyl-;CS-0023873;A831721;SR-01000946700;Q4284467;SR-01000946700-1;BRD-K66216249-001-01-7;(2R,3R)-2,3-Bis(4-hydroxy-3-methoxybenzyl)-4-butanolide;""ARTIGENIN CONGENER; DIBENZYLBUTYROLACTONE LIGNANOLIDE"";3,4-Bis(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone #;(3R,4R)-3,4-Bis-(4-hydroxy-3-methoxy-benzyl)-dihydro-furan-2-one;(3R,4R)-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one;2(3H)-FURANONE, DIHYDRO-3,4-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-, (3R,4R)-;2(3H)-Furanone, dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-,(3R,4R)-;Dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-(3R,4R)-2(3H)-Furanone;Dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-(3R-trans)-2(3H)-Furanone;NCGC00169701-03_C20H22O6_2(3H)-Furanone, dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-"	358.141638	0.7303399999999998	negative	nihnp	pluskal_nih_15P_C3_id
ULZFTGWWPHYLGI-UHFFFAOYSA-N	ULZFTGWWPHYLGI	C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)c(OC)c1	C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)c(OC)c1	41535-95-9	41535-95-9;(Rac)-Myrislignan;1-(3,4-dimethoxyphenyl)-2-(4-allly-2,6-dimethoxyphenoxy)propan-1-ol;2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol;4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol;CHEMBL4087839;52190-21-3;alpha-[1-[2,6-Dimethoxy-4-(2-propenyl)phenoxy]ethyl]-4-hydroxy-3-methoxybenzenemethanol;MEGxp0_000377;SCHEMBL15004056;HY-N0608A;CHEBI:175819;BDBM50269675;AKOS037515054;SB44200;NCGC00386043-01;MS-26054;CS-0019571;FT-0775657;1-(3-Methoxy-4-hydroxyphenyl)-2-[4-(2-propenyl)-2,6-dimethoxyphenoxy]propane-1-ol;4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol;4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2-methoxyphenol;a-[1-[2,6-Dimethoxy-4-(2-propenyl)phenoxy]ethyl]-4-hydroxy-3-methoxybenzenemethanol, 9CI;erythro-2-(4-allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propan-1-ol;NCGC00386043-01_C21H26O6_Benzenemethanol, alpha-[1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3-methoxy-	374.172939	1.2259299999999995	positive	nihnp	pluskal_nih_15P_C3_id
LKOARHYUMOKAPJ-GOBHWCIESA-N	LKOARHYUMOKAPJ	CC=C(C)C(=O)OCC(=CC)C(=O)OC(CC)c1cc(OC)c(OC)cc1	C/C=C(/COC(=O)/C(C)=C/C)C(=O)OC(CC)c1cc(OC)c(OC)cc1	CHEBI:182782	CHEBI:182782;NCGC00386045-01;1-(3,4-dimethoxyphenyl)propyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate;NCGC00386045-01_C21H28O6_2-Butenoic acid, 2-methyl-, (2Z)-2-[[1-(3,4-dimethoxyphenyl)propoxy]carbonyl]-2-buten-1-yl ester, (2E)-	376.188589	3.1742700000000017	positive	nihnp	pluskal_nih_15P_C3_id
QCZUWKYBDIHUEP-UHFFFAOYSA-N	QCZUWKYBDIHUEP	CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1	CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1	NCGC00386055-01	NCGC00386055-01;NCGC00386055-01_C26H29N3O5_3-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0~1,17~.0~3,15~.0~4,13~.0~7,12~.0~19,23~]hexacosa-4,6,10,12,14-pentaene-24,26-dione 14-oxide	463.210721	1.38196	both	nihnp	pluskal_nih_15P_C3_id
YCOKATFNRPZIIU-WQKMQOEMSA-N	YCOKATFNRPZIIU	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O	(1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	(1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;SCHEMBL17598727;NCGC00386041-01;NCGC00386041-01_C30H48O6_Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3beta,5xi,9xi,18xi)-	504.345089	4.147600000000004	negative	nihnp	pluskal_nih_15P_C3_id
MQBKACDMFLVGJA-QQHPQGJESA-N	MQBKACDMFLVGJA	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1O	ACon1_002127	ACon1_002127;NCGC00179805-01;NCGC00179805-02;BRD-A06181685-001-01-9;NCGC00179805-02_C41H64O14_Olean-12-en-28-oic acid, 19-hydroxy-3-[(4-O-beta-D-xylopyranosyl-beta-D-glucopyranuronosyl)oxy]-, (3beta,5xi,9xi,18xi)-	780.429607	2.5842000000000023	negative	nihnp	pluskal_nih_15P_C3_id
AVJNWIDNAJCPRK-AHDPYWBXSA-N	AVJNWIDNAJCPRK	CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O	CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O	MEGxp0_000372	MEGxp0_000372;ACon1_001137;NCGC00169641-01;NCGC00169641-02;BRD-A60679825-001-01-6;NCGC00169641-02_C47H76O16_Hexopyranosiduronic acid, (3beta,5xi,9xi,18xi)-22-hydroxyolean-12-en-3-yl O--6-deoxyhexopyranosyl-(1->2)-O-pentopyranosyl-(1->2)-	896.513336	2.371300000000003	both	nihnp	pluskal_nih_15P_C3_id
MRGKHDWUXCFJLK-LYBGUNNDSA-N	MRGKHDWUXCFJLK	CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1=O	CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O	CHEBI:182140	CHEBI:182140;NCGC00386059-01;NCGC00386059-01_C20H28O3_(5xi,9xi)-12-Oxoabieta-7,13-dien-18-oic acid;(1R,4aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid	316.203845	4.385200000000003	negative	nihnp	pluskal_nih_15P_C4_id
DYNISIGUMYFVJW-BKXYZSJASA-N	DYNISIGUMYFVJW	CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1O	CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1O	CHEBI:182062	CHEBI:182062;NCGC00386056-01;NCGC00386056-01_C20H30O3_(5xi,9xi)-12-Hydroxyabieta-7,13-dien-18-oic acid;(1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid	318.219495	4.177000000000003	missing	nihnp	pluskal_nih_15P_C4_id
LDVSKUDVSXXLAQ-UHFFFAOYSA-N	LDVSKUDVSXXLAQ	CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2	CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2	NCGC00386063-01	NCGC00386063-01;NCGC00386063-01_C21H28O4_	344.198759	3.9525000000000032	positive	nihnp	pluskal_nih_15P_C4_id
AXWLJQKHNCEKHK-MDWZMJQESA-N	AXWLJQKHNCEKHK	CC(C)=CCCC(C)=CCOCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O	CC(C)=CCC/C(C)=C/COCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O	NCGC00386057-01	NCGC00386057-01;NCGC00386057-01_C19H28N2O6_1-{5-O-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]pentofuranosyl}-2,4(1H,3H)-pyrimidinedione	380.194737	2.6648800000000006	negative	nihnp	pluskal_nih_15P_C4_id
JFTWBBIGLDALDG-WVQOHNCUSA-N	JFTWBBIGLDALDG	CC1=CC2C3C4OC(C)(CCC4O)C3CC(=O)C23C(=O)NC(CC(C)C)C3C1C	CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C	CHEBI:182065	CHEBI:182065;NCGC00386058-01;(1S,2R,3R,6S,7R,8S,11S,14S,15S,18R)-18-hydroxy-5,6,15-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione;NCGC00386058-01_C24H35NO4_(1S,2R,3R,6S,7R,8S,11S,14S,15S,18R)-18-Hydroxy-8-isobutyl-5,6,15-trimethyl-19-oxa-9-azapentacyclo[13.3.1.0~2,14~.0~3,11~.0~7,11~]nonadec-4-ene-10,12-dione	401.256609	2.863100000000001	positive	nihnp	pluskal_nih_15P_C4_id
IMABPJDBODVJSN-HKZMUHMQSA-N	IMABPJDBODVJSN	CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2Cc4c([nH]c5ccccc45)C23C)OC1C(C)(C)O	CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O[C@@H]1C(C)(C)O	PC-M5'	PC-M5';133613-75-9;4bH-1-Benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b-diol, 2,3,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, 3-acetate, [2S-(2alpha,3alpha,4bbeta,6aalpha,12bbeta,12calpha,14abeta)]-;PC-M-5';CHEBI:176165;DTXSID701098401;NCGC00386061-01;[(1S,2R,5S,7S,8R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-yl] acetate;NCGC00386061-01_C29H37NO5_4bH-1-Benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b-diol, 2,3,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, 3-acetate, (2S,3R,4bS,6aS,12bS,12cR,14aS)-	479.267173	3.781460000000003	both	nihnp	pluskal_nih_15P_C4_id
NANNWHZFNSYQMK-UHFFFAOYSA-N	NANNWHZFNSYQMK	COc1c2oc3cc(O)c(OC4OC(CO)C(O)C4O)cc3c2c(OC)cc1-c1ccc(O)cc1	COc1c2oc3cc(O)c(OC4OC(CO)C(O)C4O)cc3c2c(OC)cc1-c1ccc(O)cc1	NCGC00386064-01	NCGC00386064-01;NCGC00386064-01_C25H24O10_3-Hydroxy-7-(4-hydroxyphenyl)-6,9-dimethoxydibenzo[b,d]furan-2-yl pentofuranoside	484.136947	-1.0497099999999986	negative	nihnp	pluskal_nih_15P_C4_id
DYQZJCUKWTVTLH-ZFMBJHPBSA-N	DYQZJCUKWTVTLH	CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)C2CCCCN2C1=O	CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O	CHEBI:181067	CHEBI:181067;PF-1070A;NCGC00386060-01;(3S,6R,12S)-6-benzyl-3-(2-methylpropyl)-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;146556-41-4;NCGC00386060-01_C31H44N4O6_(3S,6R,9S,15aS)-6-Benzyl-9-isobutyl-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone	568.326085	1.9879900000000013	both	nihnp	pluskal_nih_15P_C4_id
RWPFZPBMMIWKKY-NZBPQXDJSA-N	RWPFZPBMMIWKKY	CC1=CC(O)C2C(C)(C)CCCC2(C)C1(O)CO	CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO	Albrassitriol	Albrassitriol;110557-39-6;6-epi-Albrassitriol;(1S,4R,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol;ACon1_002279;DTXSID30149299;NCGC00169994-01;NCGC00169994-02;(1R-(1alpha,4alpha,4aalpha,8abeta))-1,4,4a,5,6,7,8,8a-Octahydro-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-1,4-naphthalenediol;1,4,4a,5,6,7,8,8a-Octahydro-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-1,4-naphthalenediol (1R-(1alpha,4alpha,4aalpha,8abeta))-;BRD-K59993276-001-01-6;1,4-Naphthalenediol, 1,4,4a,5,6,7,8,8a-octahydro-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-, (1R-(1alpha,4alpha,4aalpha,8abeta))-;NCGC00169994-02_C15H26O3_1,4-Naphthalenediol, 1,4,4a,5,6,7,8,8a-octahydro-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-, (1R,4S,4aS,8aS)-	254.188195	1.8631999999999995	negative	nihnp	pluskal_nih_15P_C5_id
SQUSSQHYJYXURV-UHFFFAOYSA-N	SQUSSQHYJYXURV	CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O	CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O	NCGC00386072-01	NCGC00386072-01;NCGC00386072-01_C15H26O3_1,2-Naphthalenediol, 1,2,4a,5,6,7,8,8a-octahydro-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-	254.188195	1.8631999999999995	negative	nihnp	pluskal_nih_15P_C5_id
HHIYFURVKQDJLD-CNJBRALLSA-N	HHIYFURVKQDJLD	CC1OC(OC(=O)Cc2ccccc2)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O	MEGxm0_000159	MEGxm0_000159;ACon0_000214;ACon1_000488;Phenylacetyl alpha-L-rhamnopyranoside;NCGC00169030-01;NCGC00169030-02;NCGC00169030-02_C14H18O6_6-Deoxy-1-O-(phenylacetyl)-alpha-L-mannopyranose	282.110338	-0.4549100000000004	negative	nihnp	pluskal_nih_15P_C5_id
MBMQEIFVQACCCH-XVNBXDOJSA-N	MBMQEIFVQACCCH	CC1CCCC(=O)CCCC=Cc2c(C(=O)O1)c(O)cc(O)c2	CC1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(O)c2	(S,E)-Zearalenone	(S,E)-Zearalenone;7645-23-0;Toxin F2;(12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione;fusarium toxin;Mycotoxin F-2;Compound F-2;rac Zearalenone-d6;F2 Toxin;Toxin, fusarium;1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-7-oxo-, (E)-;Mycotoxin F 2;(E)-3,4,5,6,7,8,9,10-Octahydro-14,16-dihydroxy-3-methyl-7-oxo-1H-2-benzoxacyclotetradecin-1-one;SCHEMBL588841;SCHEMBL588842;6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-.beta.-resorcylic acid lactone;CHEMBL1397216;CHEBI:125462;CHEBI:175078;(11S)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione;(E)-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione;1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (S)-(-)-;NCGC00095344-01;NCGC00095344-03;AB01209588-01;BRD-A94796533-001-01-1;14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione;14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione-, [S-(E)]-;1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, [S-(E)]-;NCGC00095344-03_C18H22O5_1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (11E)-	318.146724	2.5453600000000005	negative	nihnp	pluskal_nih_15P_C5_id
WBXFRPMHPXIXQL-UHFFFAOYSA-N	WBXFRPMHPXIXQL	COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O	COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O	CHEBI:182231	CHEBI:182231;NCGC00386065-01;methyl 4,5'-dihydroxy-6-methyl-3-oxo-2'-(2-oxopropyl)spiro[1-benzofuran-2,6'-cyclohex-3-ene]-1'-carboxylate;methyl 4,5'-dihydroxy-6-methyl-3-oxo-2'-(2-oxopropyl)spiro[1-benzouran-2,6'-cyclohex-3-ene]-1'-carboxylate;NCGC00386065-01_C19H20O7_Methyl 4,6'-dihydroxy-6-methyl-3-oxo-3'-(2-oxopropyl)-3H-spiro[1-benzofuran-2,1'-cyclohex[4]ene]-2'-carboxylate	360.120903	0.29548	positive	nihnp	pluskal_nih_15P_C5_id
HXVGXVHKKDWYHZ-UHFFFAOYSA-N	HXVGXVHKKDWYHZ	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CC(O)CCC1	CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CC(O)CCC1	NCGC00347526-02_C24H35NO4_(3E,9E)-5-Hydroxy-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione	NCGC00347526-02_C24H35NO4_(3E,9E)-5-Hydroxy-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione;CHEBI:182645;6-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione	401.256609	3.6886000000000014	missing	nihnp	pluskal_nih_15P_C5_id
PYHKDROAWLAEDE-VKAHWXPLSA-N	PYHKDROAWLAEDE	CC1(C)C=Cc2c(ccc3c2N=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1	CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1	Taichunamide H	Taichunamide H;Aspergamid B;NCGC00386070-01;NCGC00386070-01_C26H29N3O4_8H,10H-7a,12a-(Iminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazole-8,16-dione, 3,6b,7,11,12,13,13a,14-octahydro-6b-hydroxy-3,3,14,14-tetramethyl-, (6bR,7aS,12aS,13aS)-	447.215806	1.87166	positive	nihnp	pluskal_nih_15P_C5_id
GNBHVMBELHWUIF-UHFFFAOYSA-N	GNBHVMBELHWUIF	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	Destruxin B	Destruxin B;2503-26-6;MLS002702090;NSC-236580;MEGxm0_000393;.beta.-Alanine, .rho.-lactone;CHEMBL1736621;SCHEMBL22163465;ACon1_002320;DTXSID10947891;CHEBI:181259;NCGC00169957-01;NCGC00169957-03;16-butan-2-yl-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone;BD162718;SMR001565659;BRD-A00124178-001-01-9;3-(Butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-5,6,8,9,12,13,19,20,21,21a-decahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(3H,16H)-tetrone;NCGC00169957-03_C30H51N5O7_3-sec-Butyl-16-isobutyl-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone	593.378849	1.3160000000000056	positive	nihnp	pluskal_nih_15P_C5_id
CXTFOCGXZKYKEM-UHFFFAOYSA-N	CXTFOCGXZKYKEM	COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1	COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1	NCGC00386074-01	NCGC00386074-01;NCGC00386074-01_C18H19NO4_	313.131408	1.89127	both	nihnp	pluskal_nih_15P_C6_id
QSYOIPMDADNFRO-UHFFFAOYSA-N	QSYOIPMDADNFRO	O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc12	O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc12	Auranthine	Auranthine;107290-05-1;2,10,15,23-tetrazapentacyclo[12.9.0.02,11.04,9.017,22]tricosa-1(23),4,6,8,10,17,19,21-octaene-3,16-dione;(-)-6,7,7a,8-Tetrahydroquinazolino(3',2':1,6)pyrido(2,3-b)(1,4)benzodiazepine-9,16-dione;MLS000877005;Quinazolino(3',2':1,6)pyrido(2,3-b)(1,4)benzodiazepine-9,16-dione, 6,7,7a,8-tetrahydro-, (-)-;MEGxm0_000062;CHEMBL1339332;SCHEMBL19817121;ACon0_001423;ACon1_002172;DTXSID10910282;CHEBI:181582;HMS2270I18;NCGC00179759-02;SMR000440632;BRD-A51491846-001-01-2;Q15410257;NCGC00179759-02_C19H14N4O2_Quinazolino[3',2':1,6]pyrido[2,3-b][1,4]benzodiazepine-9,16-dione, 6,7,7a,8-tetrahydro-	330.111676	2.01444	positive	nihnp	pluskal_nih_15P_C6_id
QXLPHJAUIZITEO-UHFFFAOYSA-N	QXLPHJAUIZITEO	CC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)C(O)Cc1ccccc1	CC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)C(O)Cc1ccccc1	CHEBI:182700	CHEBI:182700;NCGC00386082-01;NCGC00386082-01_C20H28N2O5_;1-[2-[(2-hydroxy-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid	376.199822	1.0938900000000011	negative	nihnp	pluskal_nih_15P_C6_id
QWWUZAJFCIZIIQ-UHFFFAOYSA-N	QWWUZAJFCIZIIQ	CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O	CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O	CHEMBL4942618	CHEMBL4942618;NCGC00386076-01;NCGC00386076-01_C19H33N3O5_2,8-Diisobutyl-5-methyl-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone	383.242021	0.8899000000000008	both	nihnp	pluskal_nih_15P_C6_id
YFEDMPPDOYSQSZ-UHFFFAOYSA-N	YFEDMPPDOYSQSZ	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(N)=NCc3c1O2	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3C(N)=NCc3c1O2	NCGC00386084-01	NCGC00386084-01;NCGC00386084-01_C23H32N2O3_	384.241293	2.42915	missing	nihnp	pluskal_nih_15P_C6_id
XLXWUZYXNWCPMH-HPMFETECSA-N	XLXWUZYXNWCPMH	CC=CC=CC=CC(=O)OC1C(OC)C2=C(C(=O)N(C(C)C(=O)O)C2)C2(C)CCCC(C)(C)C12	C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(C)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12	NCGC00386081-01	NCGC00386081-01;NCGC00386081-01_C27H37NO6_	471.262088	4.059800000000003	missing	nihnp	pluskal_nih_15P_C6_id
SWNBFQKIMCBNRL-ZHVIOGNLSA-N	SWNBFQKIMCBNRL	CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(CC(C)C)C(=O)N1C	CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](CC(C)C)C(=O)N1C	NCGC00386077-01	NCGC00386077-01;NCGC00386077-01_C35H61N3O9_(3S,6R,9S,12R,15S,18R)-3-[(2R)-2-Butanyl]-6-isobutyl-9,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	667.440781	3.932600000000004	positive	nihnp	pluskal_nih_15P_C6_id
TWHBYJSVDCWICV-VOICHFRVSA-N	TWHBYJSVDCWICV	CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N1C	CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C	NCGC00386078-01	NCGC00386078-01;NCGC00386078-01_C36H63N3O9_(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	681.456431	4.3227000000000055	positive	nihnp	pluskal_nih_15P_C6_id
DMQLFAQJZUWLKV-UHFFFAOYSA-N	DMQLFAQJZUWLKV	CC(=O)N(O)CCCCCN1C(=O)CCC1=O	CC(=O)N(O)CCCCCN1C(=O)CCC1=O	UNII-73HDP58ZFK	UNII-73HDP58ZFK;73HDP58ZFK;2061568-49-6;N-(5-(2,5-Dioxopyrrolidin-1-yl)pentyl)-N-hydroxyacetamide;Acetamide, N-(5-(2,5-dioxo-1-pyrrolidinyl)pentyl)-N-hydroxy-;N-[5-(2,5-DIOXOPYRROLIDIN-1-YL)PENTYL]-N-HYDROXYACETAMIDE;CHEBI:181519;Deferoxamine mesilate impurity C [EP];NCGC00386092-01;NCGC00386092-01_C11H18N2O4_;DEFEROXAMINE MESILATE IMPURITY C [EP IMPURITY]	242.126657	0.5434000000000001	both	nihnp	pluskal_nih_15P_C7_id
SEKUOZUOBHHCMJ-YTXTXJHMSA-N	SEKUOZUOBHHCMJ	CC=CC=Cc1cc2c(cc(CC=C(C)C)c(O)c2C=O)o1	C/C=C/C=C/c1cc2c(cc(CC=C(C)C)c(O)c2C=O)o1	NCGC00386103-01	NCGC00386103-01;NCGC00386103-01_C19H20O3_	296.141244	3.993940000000004	missing	nihnp	pluskal_nih_15P_C7_id
UHNRJNAOOCIDDJ-UHFFFAOYSA-N	UHNRJNAOOCIDDJ	CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2	CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2	NCGC00386089-01	NCGC00386089-01;NCGC00386089-01_C21H28O5_	360.193674	3.163700000000002	positive	nihnp	pluskal_nih_15P_C7_id
CDCIKAPGWWMGGE-BQYQJAHWSA-N	CDCIKAPGWWMGGE	COc1c(C=CC(C)(C)O)ccc2c1C(=O)OCc1c(O2)c(O)cc(C)c1	COc1c(/C=C/C(C)(C)O)ccc2c1C(=O)OCc1c(O2)c(O)cc(C)c1	MC-141	MC-141;NCGC00386098-01;NCGC00386098-01_C21H22O6_11-Hydroxy-3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-9-methyl-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one	370.141638	1.88754	positive	nihnp	pluskal_nih_15P_C7_id
SDIGNZADDDFEPI-UHFFFAOYSA-N	SDIGNZADDDFEPI	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2	CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2	CHEBI:143767	CHEBI:143767;NCGC00386090-01;NCGC00386090-01_C23H32N2O3_	384.241293	2.42915	both	nihnp	pluskal_nih_15P_C7_id
MPCIDUFOTGXABA-UHFFFAOYSA-N	MPCIDUFOTGXABA	CC(=O)OC1CC(C(C)(C)O)OC2CCC3(C)OC4=C(C(=O)C=C5C(C)C(OC(C)=O)C6(C)C(C)OC546)C(O)C3C12C	CC(=O)OC1CC(C(C)(C)O)OC2CCC3(C)OC4=C(C(=O)C=C5C(C)C(OC(C)=O)C6(C)C(C)OC546)C(O)C3C12C	CHEBI:181313	CHEBI:181313;NCGC00386085-01;NCGC00386085-01_C32H44O10_;[19-acetyloxy-2-hydroxy-7-(2-hydroxypropan-2-yl)-4,12,17,18,20-pentamethyl-23-oxo-8,13,16-trioxahexacyclo[12.9.0.03,12.04,9.015,18.015,21]tricosa-1(14),21-dien-5-yl] acetate	588.293448	2.921000000000001	positive	nihnp	pluskal_nih_15P_C7_id
FOADMCJCIRJHTO-GVZLPGTPSA-N	FOADMCJCIRJHTO	CC(=O)NC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)=C(C)C(O)C3C=CCC(C)C=C(C)C(O)C1O	CC(=O)NC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)=C(C)C(O)C3C=CCC(C)/C=C(/C)C(O)C1O	NCGC00386093-01_C34H43N3O6_	NCGC00386093-01_C34H43N3O6_	589.315186	2.3833700000000007	both	nihnp	pluskal_nih_15P_C7_id
HMSYAPGFKGSXAJ-OSRRFEHWSA-N	HMSYAPGFKGSXAJ	CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C2OC(C=CC=CC=C(C)C(=O)c3c(O)[nH]ccc3=O)C(O)C2O)C(O)C(O)C1(C)C	C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)C2OC(/C=C/C=C/C=C(\C)C(=O)c3c(O)[nH]ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C	NCGC00386087-01	NCGC00386087-01;NCGC00386087-01_C43H60N2O12_(2S)-N-[(2E,4E,6S,7R)-7-{(3S,4R)-3,4-Dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1,2-dihydro-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-2-furanyl}-6-methoxy-5-methyl-2,4-octadien-1-yl]-2-{(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3E)-1,3-pentadien-1-yl]tetrahydro-2H-pyran-2-yl}butanamide	796.414625	3.4575700000000014	both	nihnp	pluskal_nih_15P_C7_id
KQNZDYYTLMIZCT-SWGFJCPHSA-N	KQNZDYYTLMIZCT	CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1	C[C@@H]1CCC/C=C/[C@H]2C[C@@H](O)C[C@@H]2[C@@H](O)/C=C/C(=O)O1	(1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one	(1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one;MEGxm0_000298;ACon0_000202;ACon1_002241;NCGC00384482-01;NCGC00384482-01_C16H24O4_4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1S,2E,6R,10E,11aR,13R,14aS)-	280.167459	1.9624	missing	nihnp	pluskal_nih_15P_C8_id
SBYYFNVKZGJIPR-VOTSOKGWSA-N	SBYYFNVKZGJIPR	CCCC=Cc1cc2c(cc(CC=C(C)C)c(O)c2C=O)o1	CCC/C=C/c1cc2c(cc(CC=C(C)C)c(O)c2C=O)o1	CHEBI:68192	CHEBI:68192;CHEMBL462797;CHEBI:68701;DTXSID101130564;NCGC00386105-01;2-(2',3-epoxy-(1->3')-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde;5-Hydroxy-6-(3-methyl-2-buten-1-yl)-2-(1E)-1-penten-1-yl-4-benzofurancarboxaldehyde;5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-[(1E)-pent-1-en-1-yl]-1-benzofuran-4-carbaldehyde;916602-30-7;NCGC00386105-01_C19H22O3_5-Hydroxy-6-(3-methyl-2-buten-1-yl)-2-[(1E)-1-penten-1-yl]-1-benzofuran-4-carbaldehyde	298.156895	4.217940000000005	missing	nihnp	pluskal_nih_15P_C8_id
NIYWWSSZSAHRIW-TXVGEWSDSA-N	NIYWWSSZSAHRIW	C=C1CC23CC1CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O	C=C1C[C@]23C[C@H]1CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O	NCGC00384481-01	NCGC00384481-01;NCGC00384481-01_C19H22O5_(1R,2S,3S,4S,7R,10R,13R,17R)-17-Hydroxy-4-methyl-14-methylene-5-oxo-6-oxapentacyclo[11.2.1.1~4,7~.0~1,10~.0~3,9~]heptadec-8-ene-2-carboxylic acid	330.146724	1.9122	negative	nihnp	pluskal_nih_15P_C8_id
NUBAAWQBTGSVGH-UHFFFAOYSA-N	NUBAAWQBTGSVGH	O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c1cccc2O	O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c1cccc2O	CHEMBL4646458	CHEMBL4646458;ACon1_001583;NCGC00180355-01;NCGC00180355-02;NCGC00180355-02_C21H13N3O3_;BRD-K76603741-001-01-7	355.095691	2.32771	both	nihnp	pluskal_nih_15P_C8_id
WCVUIHQUPRXYKT-RGCIIANRSA-N	WCVUIHQUPRXYKT	Cc1c(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)c(=O)cco1	Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1	Licoagroside B	Licoagroside B;tachiogroside B;325144-72-7;CHEBI:142266;Licoagroside B, >=95% (LC/MS-UV);NCGC00384576-01;Maltol 3-O-[6-O-(3-hydroxy-3-methylglutaroyl)]-beta-D-glucopyranoside;2-methyl-4-oxo-4H-pyran-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside;3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid;3-HYDROXY-3-METHYL-5-OXO-5-{[(2R,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[(2-METHYL-4-OXOPYRAN-3-YL)OXY]OXAN-2-YL]METHOXY}PENTANOIC ACID;NCGC00384576-01_C18H24O12_2-Methyl-4-oxo-4H-pyran-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside	432.126776	-1.3236099999999975	both	nihnp	pluskal_nih_15P_C8_id
CMHWMOGWFZWDMR-GRIHHVLPSA-N	CMHWMOGWFZWDMR	CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O	C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC1CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	CHEBI:183683	CHEBI:183683;NCGC00384523-01;(3beta,9xi)-3-(beta-D-Glucopyranosyloxy)-14-hydroxycard-20(22)-enolide;3-[(3S,8R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one;NCGC00384523-01_C29H44O9_Card-20(22)-enolide, 3-(beta-D-glucopyranosyloxy)-14-hydroxy-, (3beta,9xi)-	536.298533	1.428499999999999	negative	nihnp	pluskal_nih_15P_C8_id
QIXOVYGMZDYDIN-ZELDYNEHSA-N	QIXOVYGMZDYDIN	O=C(CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCO)OCCc1cc(O)c(O)cc1	O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1cc(O)c(O)cc1	NCGC00384520-01	NCGC00384520-01;NCGC00384520-01_C24H30O14_2H-Pyran-4-acetic acid, 5-carboxy-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-(2-hydroxyethylidene)-, alpha-[2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3Z,4S)-	542.163556	-2.7297299999999964	both	nihnp	pluskal_nih_15P_C8_id
MRHAPHFJBAUDTR-UHFFFAOYSA-N	MRHAPHFJBAUDTR	CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O	CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O	NCGC00384484-01	NCGC00384484-01;NCGC00384484-01_C36H44N8O8_Cyclo(glycyltryptophylprolylglycylvalylglycyltyrosyl)	716.32821	-1.877949999999989	both	nihnp	pluskal_nih_15P_C8_id
VOIMPDXOQJYVDI-WNRNVDISSA-N	VOIMPDXOQJYVDI	COc1c(OC)cc2c(c1)CN1CCC3=CC(OC)C(O)C2C31	COc1c(OC)cc2c(c1)CN1CCC3=C[C@H](OC)[C@@H](O)[C@@H]2[C@@H]31	GALANTHINE	GALANTHINE;517-78-2;Galanthin;SCHEMBL7051881;CHEMBL1172893;DTXSID10904247;BDBM50278088;NCGC00384634-01;(1S,14S,15S,16S)-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol;NCGC00384634-01_C18H23NO4_1H-Pyrrolo[3,2,1-de]phenanthridin-1-ol, 2,4,5,7,11b,11c-hexahydro-2,9,10-trimethoxy-, (1S,2S,11bS,11cS)-	317.162708	0.65696	positive	nihnp	pluskal_nih_15P_C9_id
UOWGLBYIKHMCIS-UHFFFAOYSA-N	UOWGLBYIKHMCIS	COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1c(O2)c(O)cc(C)c1	COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1c(O2)c(O)cc(C)c1	Vermixocin A	Vermixocin A;55303-92-9;6-Hydroxy-2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;MLS000876835;MEGxm0_000100;CHEMBL1482850;ACon0_000965;ACon1_001043;HMS2271J09;NCGC00169730-03;SMR000440585;L008625;BRD-A46837972-001-01-0;156966-02-8;NCGC00169730-03_C21H24O6_5H,7H-Dibenzo[b,g][1,5]dioxocin-5-one, 11-hydroxy-3-(1-hydroxy-3-methylbutyl)-4-methoxy-9-methyl-	372.157288	2.1829400000000003	negative	nihnp	pluskal_nih_15P_C9_id
GZSQKOFXMZDKPV-DERWZFJFSA-N	GZSQKOFXMZDKPV	OCC1(O)COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C1O	OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	NCGC00384577-01	NCGC00384577-01;(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol;NCGC00384577-01_C19H28O10_2-Phenylethyl 6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside	416.168247	-2.5442099999999965	both	nihnp	pluskal_nih_15P_C9_id
BUZPALUBBJZNNV-ZZIZYRMTSA-N	BUZPALUBBJZNNV	OCC1OC(Oc2cc(O)c3CC(O)C(c4ccc(O)cc4)Oc3c2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2cc(O)c3C[C@@H](O)[C@H](c4ccc(O)cc4)Oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	CHEBI:182269	CHEBI:182269;NCGC00384633-01;(2S,3R,4S,5S,6R)-2-[[(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00384633-01_C21H24O10_(2S,3R)-3,5-Dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl beta-D-threo-hexopyranoside	436.136947	-2.6454599999999986	both	nihnp	pluskal_nih_15P_C9_id
GOYZKWCPWBKPIG-WCORHPHQSA-N	GOYZKWCPWBKPIG	C=C1C2CCC3(C)C(c4cocc4)OC(=O)CC13OC1CC(=O)C(C)(C)C(C(O)C(=O)OC)C12C	C=C1[C@@H]2CC[C@@]3(C)[C@H](c4cocc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(O)C(=O)OC)[C@]12C	Methyl 6-hydroxyangolensate	Methyl 6-hydroxyangolensate;methyl-6-hydroxyangolensate;CHEMBL1080703;CHEBI:181871;NCGC00384635-01_C27H34O8_Methyl [(1S,3S,7R,8R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0~1,12~.0~3,8~]heptadec-7-yl](hydroxy)acetate;NCGC00384635-01;methyl 2-[(1S,3S,7R,8R,9R,12S,13S)-13-(uran-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate	486.225368	3.478390000000002	both	nihnp	pluskal_nih_15P_C9_id
RNPABQVCNAUEIY-LFIJUETPSA-N	RNPABQVCNAUEIY	CC1CCC2N(C1)CC1C(C(O)C(O)C3(O)C1CC14OC5(O)C(O)CCC1(C)C5CC(O)C34)C2(C)O	C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O	Germine	Germine;NSC23881;508-65-6;AKOS030501773;NCGC00180429-03;NCGC00180429-03_C27H43NO8_Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, (3beta,4alpha,7alpha,15alpha,16beta)-	509.298867	-0.8140999999999978	both	nihnp	pluskal_nih_15P_C9_id
RTFKMVMUZLBFEW-HEUPFQDZSA-N	RTFKMVMUZLBFEW	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1	NCGC00347377-02	NCGC00347377-02;NCGC00347377-02_C41H66O14_1-O-[(2beta,3beta,5xi,9xi,18xi)-2,23-Dihydroxy-28-oxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-beta-D-glucopyranose	782.445257	0.8986000000000016	both	nihnp	pluskal_nih_15P_C9_id
RPWKGRUCXRZSSG-JTABRCNJSA-N	RPWKGRUCXRZSSG	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	MEGxp0_000560	MEGxp0_000560;ACon1_000598;NCGC00168926-01;NCGC00168926-02;NCGC00168926-02_C52H80O24_beta-L-Arabinopyranose, O-beta-D-xylopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,9xi,18xi)-3-(beta-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-	1088.503953	-1.601699999999988	both	nihnp	pluskal_nih_15P_C9_id
PUQSUZTXKPLAPR-UJPOAAIJSA-N	PUQSUZTXKPLAPR	OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Gastrodin	Gastrodin;62499-27-8;Gastrodine;4-(Hydroxymethyl)phenyl beta-D-Glucopyranoside;5YS9U2W3RQ;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol;CHEMBL274739;CHEBI:80828;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol;UNII-5YS9U2W3RQ;beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl;Gastrodin,(S);Gastrodin (Gastrodine);GASTRODIN [MI];GASTRODIN [INCI];(-)-GASTRODIN;4-(Hydroxymethyl)phenyl-beta-D-glucopyranoside;2H-pyran-3,4,5-triol;GASTRODIN [WHO-DD];SCHEMBL1076037;Gastrodin, >=98% (HPLC);DTXSID30978086;HMS3884L15;HY-N0115;BDBM50177403;MFCD00272169;s2383;(4-(hydroxymethyl)phenoxy)tetrahydro-;AKOS015951256;4-|A-D-Glucopyranosyloxybenzyl alcohol;AC-8028;BCP9000710;CCG-267336;CS-7969;NCGC00346601-02;AS-17473;Gastrodin, from Gastrodia alata, >=98%;4-[beta-d-glucopyranosyloxy] benzyl alcohol;4-(Hydroxymethyl)phenylbeta-D-Glucopyranoside;b-D-Glucopyranoside, 4-(hydroxymethyl)phenyl;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-;C16964;4-(.BETA.-D-GLUCOPYRANOSYL)-BENZYLALCOHOL;A833810;Q-100720;Q5526833;4-(.BETA.-D-GLUCOPYRANOSYLOXY)BENZYL ALCOHOL;.BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL;.BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL-;4-HYDROXYBENZYL ALCOHOL 4-O-.BETA.-D-GLUCOPYRANOSIDE;NCGC00346601-02_C13H18O7_beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)-tetrahydro-2H-pyran-3,4,5-triol	286.105253	-2.1595199999999988	negative	nihnp	pluskal_nih_15P_C10_id
BHNSEWKVMCNSGO-UHFFFAOYSA-N	BHNSEWKVMCNSGO	O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1	O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1	(-)-pipoxide	(-)-pipoxide;NSC636669;(4-benzoyloxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-6-yl)methyl benzoate;NCGC00384685-01;1-((Benzoyloxy)methyl)-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate;NCGC00384685-01_C21H18O6_7-Oxabicyclo[4.1.0]hept-4-ene-2,3-diol, 1-[(benzoyloxy)methyl]-, 3-benzoate	366.110338	2.02788	positive	nihnp	pluskal_nih_15P_C10_id
IYGFCSHMPLAHTK-WBBCYVCWSA-N	IYGFCSHMPLAHTK	C=CCC1=CC2(OC)C(C)C(c3cc(OC)c(OC)cc3)OC2(OC)CC1=O	C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3cc(OC)c(OC)cc3)O[C@]2(OC)CC1=O	PIPERENONE	PIPERENONE;57625-31-7;(2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one;(?)-Piperenone;CHEMBL33562;AKOS032949000;NCGC00347723-02;NCGC00347723-02_C22H28O6_(2S,3R,3aS,7aR)-5-Allyl-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one	388.188589	2.634870000000001	missing	nihnp	pluskal_nih_15P_C10_id
QOLRLLFJMZLYQJ-KVERTZGMSA-N	QOLRLLFJMZLYQJ	CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C	C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC(=O)[C@]3(C)[C@H]1[C@@H]2C	CHEBI:181621	CHEBI:181621;NCGC00384756-01;NCGC00384756-01_C27H42O4_(3beta,5alpha,8xi,9xi,14xi,25S)-3-Hydroxyspirostan-12-one;(4S,5'S,6R,7S,8R,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one	430.30831	4.972800000000005	missing	nihnp	pluskal_nih_15P_C10_id
LBHYRBPEXITYTN-SAYXODJOSA-N	LBHYRBPEXITYTN	CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@H](C(=O)O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00384686-01	NCGC00384686-01;(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid;NCGC00384686-01_C48H76O18_beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi)-3-[[3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranuronosyl]oxy]-28-oxoolean-12-en-28-yl]-	940.503166	1.2604000000000048	both	nihnp	pluskal_nih_15P_C10_id
QCLBRNPQMDEDIM-VQIVNMEESA-N	QCLBRNPQMDEDIM	CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1	CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1	NCGC00384687-01	NCGC00384687-01;(3,9,16)-20-Hydroxy-16,23:16,30-diepoxydammar-24-en-3-yl 6-deoxy--L-mannopyranosyl-(1->2)-[-D-glucopyranosyl-(1->6)--D-glucopyranosyl-(1->3)]--L-arabinopyranoside;NCGC00384687-01_C53H86O22_alpha-L-Arabinopyranoside, (3beta,9xi,16beta)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-[O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->3)]-	1074.561074	-1.1814999999999862	both	nihnp	pluskal_nih_15P_C10_id
KCONDBXZKOOFTP-UHFFFAOYSA-N	KCONDBXZKOOFTP	CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O	CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O	NCGC00384691-01	NCGC00384691-01;NCGC00384691-01_C53H86O22_29-(Hexopyranosyloxy)-22-hydroxyolean-12-en-3-yl pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->3)hexopyranosiduronic acid	1074.561074	-0.8320999999999901	both	nihnp	pluskal_nih_15P_C10_id
NUIORTRPIBJBSQ-OWANZPHFSA-N	NUIORTRPIBJBSQ	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	NCGC00384689-01	NCGC00384689-01;NCGC00384689-01_C57H90O27_	1206.566948	-3.230699999999989	both	nihnp	pluskal_nih_15P_C10_id
CMSNWOFIEFOALE-UHFFFAOYSA-N	CMSNWOFIEFOALE	C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C	C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C	NCGC00384760-01	NCGC00384760-01;NCGC00384760-01_C15H20O5_4,5-Dihydroxy-1a-(3-hydroxy-1-propen-2-yl)-7,7a-dimethyl-4,5,6,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-2(1aH)-one	280.131074	-0.0505000000000006	positive	nihnp	pluskal_nih_15P_C11_id
LZAZGDZVFQSCFO-UHFFFAOYSA-N	LZAZGDZVFQSCFO	CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3	CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3	NCGC00384837-01	NCGC00384837-01;NCGC00384837-01_C19H32O2_14-(Hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecan-5-ol	292.24023	3.752500000000003	missing	nihnp	pluskal_nih_15P_C11_id
GYTSMBNRXNOQKU-UHFFFAOYSA-N	GYTSMBNRXNOQKU	C=C1C(OC(C)=O)CCC2(C)CC3(O)OC(=O)C(C)=C3CC12	C=C1C(OC(C)=O)CCC2(C)CC3(O)OC(=O)C(C)=C3CC12	NCGC00384840-01	NCGC00384840-01;147396-00-7;NCGC00384840-01_C17H22O5_9a-Hydroxy-3,8a-dimethyl-5-methylene-2-oxo-2,4,4a,5,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-6-yl acetate	306.146724	2.2463000000000006	missing	nihnp	pluskal_nih_15P_C11_id
LBZMXGLPRHGPRE-UHFFFAOYSA-N	LBZMXGLPRHGPRE	C=C(C)C1Cc2c(ccc3c2OCC(c2c(O)cc(O)cc2)C3)O1	C=C(C)C1Cc2c(ccc3c2OCC(c2c(O)cc(O)cc2)C3)O1	NCGC00347653-02	NCGC00347653-02;4-(8-prop-1-en-2-yl-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-3-yl)benzene-1,3-diol;NCGC00347653-02_C20H20O4_1,3-Benzenediol, 4-[3,4,8,9-tetrahydro-8-(1-methylethenyl)-2H-furo[2,3-h]-1-benzopyran-3-yl]-	324.136159	1.68233	negative	nihnp	pluskal_nih_15P_C11_id
LXLRCWVAWYFQIU-SIJSCITFSA-N	LXLRCWVAWYFQIU	CC1CCC2(OC1)OC1CC3C4CCC5CC(O)C(O)CC5(C)C4=CC(=O)C3(C)C1C2C	C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C	9(11)-Dehydromanogenin	9(11)-Dehydromanogenin;(4S,5'S,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one;3514-48-5;CHEBI:182586;NCGC00384758-01;NCGC00384758-01_C27H40O5_(2alpha,3beta,5alpha,8xi,14xi,25S)-2,3-Dihydroxyspirost-9(11)-en-12-one	444.287574	3.8637000000000032	positive	nihnp	pluskal_nih_15P_C11_id
JVCNHGXAVMINTN-QBNAFFQBSA-N	JVCNHGXAVMINTN	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(OC(C)=O)C34OC(OC)(CCC13C)OC4(C)C)O2	COc1c2C(=O)OCc2c(C)c2c1C[C@H]1[C@](C)(C[C@@H](OC(C)=O)[C@]34O[C@](OC)(CC[C@]13C)OC4(C)C)O2	Austalide A	Austalide A;81543-01-3;DTXSID201002047;NCGC00384842-01;12H-3,5a-Epoxy-5H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one,6-(acetyloxy)-1,2,3,6,7,7a,10,14,14a,14b-decahydro-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-, (3S,5aR,6R,7aS,14aR,14bR)-;3,13-Dimethoxy-5,5,7a,9,14b-pentamethyl-12-oxo-1,2,3,7,7a,10,12,14,14a,14b-decahydro-5H,6H-3,5a-epoxyfuro[3,4-i]oxepino[4,3-a]xanthen-6-yl acetate;NCGC00384842-01_C28H36O9_(1R,2R,4S,16R,17R,20S)-13,20-Dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0~1,17~.0~4,16~.0~6,14~.0~8,12~]tricosa-6(14),7,12-trien-2-yl acetate	516.235933	2.840060000000001	positive	nihnp	pluskal_nih_15P_C11_id
DVWKMCPPEMUHBE-RAGYRXETSA-N	DVWKMCPPEMUHBE	COc1c(O)ccc(C2Oc3c(cc(CCCOC4OC(CO)C(O)C(O)C4O)cc3OC)C2CO)c1	COc1c(O)ccc(C2Oc3c(cc(CCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)C2CO)c1	3-[[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxybenzofuran]-5-yl]propyl beta-D-glucopyranoside	3-[[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxybenzofuran]-5-yl]propyl beta-D-glucopyranoside;CHEBI:182934;NCGC00384838-01;(2R,3R,4S,5S,6R)-2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzouran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00384838-01_C26H34O11_3-[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl beta-D-glucopyranoside	522.210112	-1.6456699999999973	both	nihnp	pluskal_nih_15P_C11_id
DFQMKYUSAALDDY-MQEBUAKTSA-N	DFQMKYUSAALDDY	CCC1CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1	CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1	Trinactin	Trinactin;7561-71-9;Akd-1D;(1r,2r,5r,7r,10s,11s,14s,16s,19r,20r,23r,25r,28s,29s,32s,34s)-5,14,23-triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone;5,14,23-Tridemethyl-5,14,23-triethylnonactin;DTXSID30997055;MFCD00950778;NCGC00384836-01;5,14,23-Triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone;NCGC00384836-01_C43H70O12_(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,14,23-Triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone	778.486728	7.192300000000008	positive	nihnp	pluskal_nih_15P_C11_id
YGBHBIXCSYCCOR-IJIKXCSASA-N	YGBHBIXCSYCCOR	CSC=CC(=O)OC1CCC2=CC(=O)C(=C(C)C)CC2(C)C1C	CS/C=C/C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	NCGC00384919-01	NCGC00384919-01;[(E)-3-(Methylthio)acrylic acid](1R)-1beta,8abeta-dimethyl-6-oxo-7-isopropylidene-1,2,3,4,6,7,8,8a-octahydronaphthalene-2alpha-yl ester;NCGC00384919-01_C19H26O3S_2-Propenoic acid, 3-(methylthio)-, (1R,2R,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethylidene)-6-oxo-2-naphthalenyl ester, (2E)-	334.160266	4.446700000000004	positive	nihnp	pluskal_nih_15P_C12_id
GYBMMZYCUFIKJQ-NHCPJIJJSA-N	GYBMMZYCUFIKJQ	O=C(C=Cc1cc(O)c(O)cc1)OC1C(OC2CCCCC2O)OC(CO)C(O)C1O	O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O	Grandidentoside	Grandidentoside;CHEBI:181497;28307-53-1;NCGC00384977-01;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;NCGC00384977-01_C21H28O10_2-Hydroxycyclohexyl 2-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside	440.168247	-1.1976299999999993	both	nihnp	pluskal_nih_15P_C12_id
PQCIBORQLVRFMR-MIUGBVLSSA-N	PQCIBORQLVRFMR	COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(OC2OC(CO)C(O)C(O)C2O)c1	COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	Asebotin	Asebotin;11075-15-3;CHEMBL490513;CHEBI:179169;NCGC00384916-01;XA161659;1-[2-Hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;NCGC00384916-01_C22H26O10_1-Propanone, 1-[2-(beta-D-glucopyranosyloxy)-6-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)-	450.152597	-1.858459999999999	negative	nihnp	pluskal_nih_15P_C12_id
BVEVSYQMQABMQM-UHFFFAOYSA-N	BVEVSYQMQABMQM	CC1(C)C2CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1(C)CC2O	CC1(C)C2CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1(C)CC2O	217969-13-6	217969-13-6;NCGC00384975-01_C21H36O11_beta-D-Glucopyranoside, (1R,2S,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-;2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(5-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol;NCGC00384975-01	464.225762	-2.546599999999996	negative	nihnp	pluskal_nih_15P_C12_id
OWPWFVVPBYFKBG-YJUZHQNUSA-N	OWPWFVVPBYFKBG	CC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1	C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1	CHEBI:182360	CHEBI:182360;NCGC00384918-01;(3R,5S,7R,9R,10S,12R,14R,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde;(3R,5S,7R,9R,10S,12R,14R,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-uran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde;NCGC00384918-01_C29H40O9_(1R,3aS,3bR,6aR,7aS,9R,11R,11aS,12aR,13aR,15aR)-3a,11,11a-Trihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-13a-carbaldehyde	532.267233	2.0007	negative	nihnp	pluskal_nih_15P_C12_id
QBILRDAMJUPXCX-AVTCYDJSSA-N	QBILRDAMJUPXCX	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	NCGC00384917-01	NCGC00384917-01;NCGC00384917-01_C29H42O9_Card-20(22)-enolide, 3-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3beta,5beta,9xi)-	534.282883	1.779199999999999	negative	nihnp	pluskal_nih_15P_C12_id
ZZVZUHRMTUSANL-ZCPAVAOISA-N	ZZVZUHRMTUSANL	CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O	CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	112667-17-1	112667-17-1;NCGC00384912-01_C38H61NO9_(3beta,9xi,16alpha)-3-[(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)oxy]-16-hydroxyolean-12-en-28-oic acid;(4aR,5R,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00384912-01	675.434633	4.172400000000005	both	nihnp	pluskal_nih_15P_C12_id
OWRMMXDXVOHFNG-LLJXEUITSA-N	OWRMMXDXVOHFNG	CC1(C)CCC2(COC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	NCGC00384914-01	NCGC00384914-01;NCGC00384914-01_C53H88O22_(3beta,5xi,9xi,16beta)-16-Hydroxy-3-{[beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy}olean-12-en-28-yl beta-D-glucopyranoside	1076.576724	-1.951999999999984	both	nihnp	pluskal_nih_15P_C12_id
NZSCHTYUGUVLHG-WEVVVXLNSA-N	NZSCHTYUGUVLHG	CC(=CCCC1(C)C2CC3C(C2)C31C)C(=O)O	C/C(=C\CCC1(C)C2CC3C(C2)C31C)C(=O)O	(E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid	(E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid;(E)-.alpha.-Santalic acid;MLS000863571;MEGxp0_001208;CHEMBL1469634;SCHEMBL12387135;ACon1_000989;HMS2267A16;NCGC00169782-01;NCGC00169782-02;SMR000440693;BRD-A01809469-001-01-2;(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid;(E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid;NCGC00169782-02_C15H22O2_(2E)-5-(2,3-Dimethyltricyclo[2.2.1.0~2,6~]hept-3-yl)-2-methyl-2-pentenoic acid	234.16198	3.479700000000001	missing	nihnp	pluskal_nih_15P_E2_id
BBIDMUQZCCGABN-LLIBVQEBSA-N	BBIDMUQZCCGABN	CC1(C)CC23C4COC(=O)C2CCC1C3CC4=O	CC1(C)CC23[C@@H]4CC(=O)[C@@H]2COC(=O)[C@@H]3CC[C@H]41	CHEBI:181561	CHEBI:181561;NCGC00385922-01;(2R,5S,9R,12R)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione;NCGC00385922-01_C15H20O3_(2R,5S,9R,12R)-13,13-Dimethyl-7-oxatetracyclo[7.5.0.0~1,5~.0~2,12~]tetradecane-4,8-dione	248.141244	2.1909	missing	nihnp	pluskal_nih_15P_E2_id
JJTIUYSMVWORIT-UHFFFAOYSA-N	JJTIUYSMVWORIT	CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1	CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1	SCHEMBL12904616	SCHEMBL12904616;CHEBI:181831;NCGC00385921-01;3a-hydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one;3a-hydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzouran-2-one;NCGC00385921-01_C15H22O3_3a-Hydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,8,9b-octahydronaphtho[1,2-b]furan-2(3H)-one	250.156895	2.5795000000000003	missing	nihnp	pluskal_nih_15P_E2_id
IOGFBFUSBVLQMS-PSOPSSQASA-N	IOGFBFUSBVLQMS	C=C1C(=O)OC2C1CCC(C)=C1CCC(=O)OC12C	C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C	Psilostachyin B	Psilostachyin B;6995-02-4;(1R,2R,6S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dione;MEGxp0_000968;ACon0_000568;DTXSID90904245;CHEBI:182461;NSC 106391;NCGC00385924-01;3,3a,4,5,7,8,10a,10b-Octahydro-6,10a-dimethyl-3-methylenefuro(3',2':6,7)cyclohepta(1,2-b)pyran-2,9-dione (3aS-(3aalpha,10abeta,10balpha))-;Furo(3',2':6,7)cyclohepta(1,2-b)pyran-2,9-dione, 3,3a,4,5,7,8,10a,10b-octahydro-6,10a-dimethyl-3-methylene-, (3aS-(3aalpha,10abeta,10balpha))-;NCGC00385924-01_C15H18O4_(3aS,10aR,10bR)-6,10a-Dimethyl-3-methylene-3,3a,4,5,7,8,10a,10b-octahydrofuro[3',2':6,7]cyclohepta[1,2-b]pyran-2,9-dione	262.120509	2.2902000000000005	positive	nihnp	pluskal_nih_15P_E2_id
FIVNBWKMIJROKK-BSWSSELBSA-N	FIVNBWKMIJROKK	CCC=CC=CC1(C)OC(CC(CO)OC)=CC1=O	CC/C=C/C=C/C1(C)OC(CC(CO)OC)=CC1=O	CHEBI:181366	CHEBI:181366;NCGC00385923-01;2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one;2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methyluran-3-one;NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone	266.151809	2.1481000000000003	missing	nihnp	pluskal_nih_15P_E2_id
CIGQQQTZOIDQQR-SGWMQEFOSA-N	CIGQQQTZOIDQQR	CC12C=CC3(CCC4C(C)(CO)CCCC4(C)C3CC1)C2	C[C@]12C=C[C@@]3(CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C2	MEGxp0_001615	MEGxp0_001615;ACon1_002150;CHEBI:182426;NCGC00179780-01;NCGC00179780-02;NCGC00179780-02_C20H32O_(5xi,9xi)-Beyer-15-en-18-ol;[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol	288.245316	4.947800000000005	missing	nihnp	pluskal_nih_15P_E2_id
SGKBPTZDIUXCMW-LWCVALJOSA-N	SGKBPTZDIUXCMW	C=CC(C)(O)CCC1C(C)=CC(=O)C2C(C)(C)CCCC12C	C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C	13-Hydroxy-7,14-labdadien-6-one	13-Hydroxy-7,14-labdadien-6-one;(4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one;MEGxp0_001660;ACon1_000289;CHEBI:181364;NCGC00180707-01;NCGC00180707-03;BRD-K27863448-001-01-3;NCGC00180707-03_C20H32O2_1(4H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-4-[(3R)-3-hydroxy-3-methyl-4-penten-1-yl]-3,4a,8,8-tetramethyl-, (4S,4aR,8aS)-	304.24023	4.6814000000000044	missing	nihnp	pluskal_nih_15P_E2_id
LITYYRLWHAQJQS-HTPSJYFDSA-N	LITYYRLWHAQJQS	CC=C1CN2CCC34C(=Nc5ccccc53)C2CC1C4C(=O)OC	C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC	CHEBI:181709	CHEBI:181709;DTXSID701101486;NCGC00385920-01;2222298-66-8;2H-2,7a-Methanoindolo[2,3-a]quinolizine-13-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-, methyl ester, (2R,3E,5S,7aR,12bS,13R)-;methyl (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate;NCGC00385920-01_C20H22N2O2_2H-2,7a-Methanoindolo[2,3-a]quinolizine-13-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-, methyl ester, (3Z)-	322.168128	2.4184800000000006	positive	nihnp	pluskal_nih_15P_E2_id
SLRCCWJSBJZJBV-LRMYVUMKSA-N	SLRCCWJSBJZJBV	C1CCN2CC3CC(CN4CCCCC34)C2C1	C1CCN2CC3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	SCHEMBL12573662	SCHEMBL12573662;NCGC00385932-01;NCGC00385932-01_C15H26N2_7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, (7S,7aR,14S,14aS)-	234.209599	2.3451000000000004	positive	nihnp	pluskal_nih_15P_E3_id
FNQFNSGVMLMZNV-UHFFFAOYSA-N	FNQFNSGVMLMZNV	Cc1coc2c1CC1OC1(C)CCC1OC1(C)C2	Cc1coc2c1CC1OC1(C)CCC1OC1(C)C2	GLECHOMAFURAN	GLECHOMAFURAN;NSC380468;38146-67-7;Alexandrofuran;NSC 380468;CHEMBL1999338;DTXSID50959079;NSC-380468;NCGC00385934-01;Bisoxireno(4,5:8,9)cyclodeca(1,2-b)furan, 1a,2,6,6a,7a,8,9,9a-octahydro-1a,5,7a-trimethyl-, (1aR-(1aR*,6aR*,7aR*,9aR*))-;NCI60_003596;1a,5,7a-Trimethyl-1a,2,6,6a,7a,8,9,9a-octahydrobisoxireno[4,5:8,9]cyclodeca[1,2-b]furan;5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0^{3,5}.0^{8,10}]pentadeca-1(12),14-diene;NCGC00385934-01_C15H20O3_Bisoxireno[4,5:8,9]cyclodeca[1,2-b]furan, 1a,2,6,6a,7a,8,9,9a-octahydro-1a,5,7a-trimethyl-	248.141244	2.6176900000000005	missing	nihnp	pluskal_nih_15P_E3_id
XVULBTBTFGYVRC-UHFFFAOYSA-N	XVULBTBTFGYVRC	C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C	C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C	1-(3-Hydroxy-3-methyl-pent-4-enyl)-2,5,5,8a-tetramethyl-decahydro-naphthalen-2-ol	1-(3-Hydroxy-3-methyl-pent-4-enyl)-2,5,5,8a-tetramethyl-decahydro-naphthalen-2-ol;1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol;1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol;318237-79-5;1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, [1R-[1.alpha.(R*),2.beta.,4a.beta.,8a.alpha.]]-;Labd-14-ene-8,13-diol, (13R)-;Oprea1_263856;SCHEMBL10525241;DTXSID20859436;1-(3-Hydroxy-3-methyl-4-pentenyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol #;CHEBI:189326;BCP15537;BBL010643;MFCD00601263;STK020088;AKOS000670165;AKOS022060555;NCGC00384514-02;1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol;VS-02602;FT-0603435;1,3,7,7-Tetramethyl-2-(3-hydroxy-3-methyl-4-pentenyl)bicyclo[4.4.0]decan-3-ol;1-(3-Hydroxy-3-methyl-4-pentenyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol;(1R,2R,8aS)-Decahydro-1-(3-hydroxy-3-methyl-4-pentenyl)-2,5,5,8a-tetramethyl-2-naphthol, Labd-14-ene-8,13-diol;NCGC00384514-02_C20H36O2_1-(3-Hydroxy-3-methyl-4-penten-1-yl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol	308.27153	4.697200000000005	positive	nihnp	pluskal_nih_15P_E3_id
JKQCGVABHHQYKQ-UHFFFAOYSA-N	JKQCGVABHHQYKQ	C=C1CC23CC1CCC2C12OC(=O)C(C)(CCC1O)C2C3C(=O)O	C=C1CC23CC1CCC2C12OC(=O)C(C)(CCC1O)C2C3C(=O)O	NCGC00385927-01	NCGC00385927-01;NCGC00385927-01_C19H24O5_14-Hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadecane-9-carboxylic acid	332.162374	2.1362	negative	nihnp	pluskal_nih_15P_E3_id
UJFQJDAESQJXTG-UFUZVNNQSA-N	UJFQJDAESQJXTG	C=C1CC23CC1CCC2C1(C)CCCC(C)(C(=O)O)C1C3C(=O)O	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	Gibberellin A12	Gibberellin A12;1164-45-0;GA12;(1R,4aS,4bS,7R,9aR,10S,10aS)-1,4a-dimethyl-8-methylenedodecahydro-1H-7,9a-methanobenzo[a]azulene-1,10-dicarboxylic acid;gibberellin 12;Gibberellin A116;SCHEMBL4345326;CHEBI:30088;DTXSID20922038;EX-A7056;LMPR0104170014;NCGC00385928-01;Q27104111;(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid;(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid;NCGC00385928-01_C20H28O4_Gibbane-1,10-dicarboxylic acid, 1,4a-dimethyl-8-methylene-, (1alpha,4aalpha,4bbeta,10beta)-	332.198759	3.960700000000002	negative	nihnp	pluskal_nih_15P_E3_id
LJYFZKKLKJAKAX-UHFFFAOYSA-N	LJYFZKKLKJAKAX	CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23	CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23	NCGC00385937-01	NCGC00385937-01;NCGC00385937-01_C16H23NO7_2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-3,4-dihydroxy-3,4,5-trimethyl-, 11-oxide	341.147452	-0.3799999999999994	positive	nihnp	pluskal_nih_15P_E3_id
ZGHAVKULRAPSKM-UHFFFAOYSA-N	ZGHAVKULRAPSKM	C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O	C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O	Gibberellin A54	Gibberellin A54;CHEBI:175418;NCGC00380821-02;NCGC00380821-01!;12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid;NCGC00380821-02_C19H24O6_4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-carboxylic acid, dodecahydro-2,4-dihydroxy-1-methyl-8-methylene-13-oxo-	348.157288	1.107	negative	nihnp	pluskal_nih_15P_E3_id
PVXFGQIIGNNJHW-UHFFFAOYSA-N	PVXFGQIIGNNJHW	C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)C(O)C1O)C2C3C(=O)O	C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)C(O)C1O)C2C3C(=O)O	Gibberellin A79	Gibberellin A79;CHEBI:175665;NCGC00385929-01;12,13,14-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid;NCGC00385929-01_C19H24O7_4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-carboxylic acid, dodecahydro-2,3,4-trihydroxy-1-methyl-8-methylene-13-oxo-	364.152203	0.0777999999999995	negative	nihnp	pluskal_nih_15P_E3_id
SGAYOTORECIFCJ-UHFFFAOYSA-N	SGAYOTORECIFCJ	CC(C)=CCCC1(C)C2CCC1(C)C(O)C2	CC(C)=CCCC1(C)C2CCC1(C)C(O)C2	CHEBI:143737	CHEBI:143737;4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol;NCGC00385952-01;1,7-Dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol;NCGC00385952-01_C15H26O_1,7-Dimethyl-7-(4-methyl-3-penten-1-yl)bicyclo[2.2.1]heptan-2-ol	222.198365	3.9200000000000026	missing	nihnp	pluskal_nih_15P_E4_id
DGIMMEWTLSCNGO-UHFFFAOYSA-N	DGIMMEWTLSCNGO	CC1=CCC(O)C2(C)CCC3C(C)C(=O)OC3C12	CC1=CCC(O)C2(C)CCC3C(C)C(=O)OC3C12	MEGxp0_001465	MEGxp0_001465;ACon1_000504;CHEBI:182858;NCGC00169016-01;NCGC00169016-02;6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one;6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzouran-2-one;NCGC00169016-02_C15H22O3_Naphtho[1,2-b]furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-3,5a,9-trimethyl-	250.156895	2.291300000000001	missing	nihnp	pluskal_nih_15P_E4_id
LHNFRFAOVVPESM-IQACCLBBSA-N	LHNFRFAOVVPESM	CC(C#N)C(C)OC1OC(CO)C(O)C(O)C1O	CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:181151	CHEBI:181151;NCGC00385866-02;NCGC00385866-02_C11H19NO6_3-(beta-D-Glucopyranosyloxy)-2-methylbutanenitrile;2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile	261.121237	-1.6489199999999995	both	nihnp	pluskal_nih_15P_E4_id
KLPWVMFJDOIILT-UHFFFAOYSA-N	KLPWVMFJDOIILT	CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1=O	CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1=O	3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione	3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione;CHEBI:182817;NCGC00385949-01;3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzouran-2,8-dione;NCGC00385949-01_C15H20O4_3a-Hydroxy-3,5a,9-trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione	264.136159	1.7585	negative	nihnp	pluskal_nih_15P_E4_id
JKZMYBLUKAMPKM-UHFFFAOYSA-N	JKZMYBLUKAMPKM	OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O	OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O	Hippagine	Hippagine;(-)-Pancracine;21416-14-8;5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diol;CHEBI:181611;NCGC00385948-01;[6aS-(6.beta.,6a.alpha.,8.alpha.,9.beta.,11.beta.)]-5,6a,7,8,9,11-Hex ahydro-6,11-methano-6H-1,3-benzodioxolo[5,6-c][1]benzazepine-8,9-diol;6,11-Methano-6H-1,3-benzodioxolo[5,6-c][1]benzazepine-8,9-diol, 5,6a,7,8,9,11-hexahydro-, [6aS-(6.beta.,6a.alpha.,8.alpha.,9.beta.,11.beta.)]-;NCGC00385948-01_C16H17NO4_6,11-Methano-6H-benzo[b]-1,3-benzodioxolo[5,6-e]azepine-8,9-diol, 5,6a,7,8,9,11-hexahydro-	287.115758	-0.28564	positive	nihnp	pluskal_nih_15P_E4_id
UPNVKIZABMRHNR-BZLPTDEHSA-N	UPNVKIZABMRHNR	C=C1C(=O)OC2C=C(C)CCC=C(C)CC(OC(C)=O)C12	C=C1C(=O)OC2/C=C(\C)CC/C=C(/C)CC(OC(C)=O)C12	NCGC00385946-01_C17H22O4_(6E,10E)-6,10-Dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate	NCGC00385946-01_C17H22O4_(6E,10E)-6,10-Dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate	290.151809	3.0924000000000014	missing	nihnp	pluskal_nih_15P_E4_id
FOONTNRMWNJWCL-ZSABPLCXSA-N	FOONTNRMWNJWCL	CC1=CC(=O)CC(C)(C)C1COC1OC(CO)C(O)C(O)C1O	CC1=CC(=O)CC(C)(C)C1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	NCGC00385950-01	NCGC00385950-01;NCGC00385950-01_C16H26O7_(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)methyl beta-D-glucopyranoside	330.167853	-0.6355999999999999	both	nihnp	pluskal_nih_15P_E4_id
OUSLYTBGQGKTME-PUOUXSMHSA-N	OUSLYTBGQGKTME	O=C1C(OC2OC(CO)C(O)C(O)C2O)Oc2ccccc2N1O	O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O	NCGC00385947-01_C14H17NO9_(2S)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside	NCGC00385947-01_C14H17NO9_(2S)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside;NCGC00385947-01;(2S)-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one	343.090331	-2.899219999999999	negative	nihnp	pluskal_nih_15P_E4_id
XLUAWXQORJEMBD-UHFFFAOYSA-N	XLUAWXQORJEMBD	CC(C)C1NC(=O)C2CCCN2C1=O	CC(C)C1NC(=O)C2CCCN2C1=O	5654-87-5	5654-87-5;Cyclo(Pro-Val);Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-;3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Cyclo-Val-Pro-diketopiperazine;3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione;Cyclo(prolylvalyl);Cyclo(Val-Pro);SCHEMBL5270150;DTXSID20971985;CHEBI:181001;NSC153414;AKOS016000004;NSC 153414;NSC-153414;SB45408;NCGC00381364-02;K-73;FT-0777787;A831773;Pyrrolo[1,4-dione, hexahydro-3-(1-methylethyl)-;3-isopropyl-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;1-Hydroxy-3-(propan-2-yl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one;NCGC00381364-02_C10H16N2O2_Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-	196.121178	0.1317999999999997	missing	nihnp	pluskal_nih_15P_E5_id
CDZOCZBUJPNTLZ-UHFFFAOYSA-N	CDZOCZBUJPNTLZ	CCC(C)(O)C1(C(=O)O)COC(=O)C1	CCC(C)(O)C1(C(=O)O)COC(=O)C1	NCGC00385958-01	NCGC00385958-01;NCGC00385958-01_C9H14O5_	202.084124	0.1652999999999997	negative	nihnp	pluskal_nih_15P_E5_id
QUKZILHYXHKAKT-GQCTYLIASA-N	QUKZILHYXHKAKT	COc1c(OC)cc(C=CC(N)=O)cc1	COc1c(OC)cc(/C=C/C(N)=O)cc1	3,4-Dimethoxycinnamamide	3,4-Dimethoxycinnamamide;3-(3,4-Dimethoxyphenyl)propenamide;14773-40-1;(E)-3-(3,4-dimethoxyphenyl)prop-2-enamide;(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamide;130973-10-3;CINNAMAMIDE, 3,4-DIMETHOXY-;SCHEMBL8153880;SCHEMBL8153885;LT0108;AKOS003421127;3-(3,4-dimethoxyphenyl)prop-2-enamide;NCGC00385957-01;(2E)-3-(3,4-dimethoxyphenyl)-2-propenamide;NCGC00385957-01_C11H13NO3_(2E)-3-(3,4-Dimethoxyphenyl)acrylamide	207.089543	0.2227699999999998	positive	nihnp	pluskal_nih_15P_E5_id
JTOYXZZLKBAIEJ-UHFFFAOYSA-N	JTOYXZZLKBAIEJ	CC1CCC(=O)CC(O)C(O)CC(=O)O1	CC1CCC(=O)CC(O)C(O)CC(=O)O1	NCGC00381387-02	NCGC00381387-02;NCGC00381387-02_C10H16O5_(4S,5R,10R)-4,5-Dihydroxy-10-methyl-2,7-oxecanedione	216.099774	-0.2169999999999999	missing	nihnp	pluskal_nih_15P_E5_id
XEAQIWGXBXCYFX-GUOLPTJISA-N	XEAQIWGXBXCYFX	COC1=CC(=O)OC(C=Cc2ccccc2)C1	COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1	Kawain	Kawain;kavain;500-64-1;(+)-Kavain;Gonosan;L-KAWAIN;Kavain, dl-;Kawaih;(R)-(+)-Kavain;NSC 112162;CHEBI:6117;2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-, (+)-;DTXSID5033595;W1ES06373M;(R)-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one;NSC-112162;(R,E)-4-methoxy-6-styryl-5,6-dihydro-2H-pyran-2-one;2H-PYRAN-2-ONE, 5,6-DIHYDRO-4-METHOXY-6-STYRYL-, (R)-;2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, (R-(E))-;UNII-W1ES06373M;2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]-;D-Kawain;Kavaform (TN);CAS-500-64-1;EINECS 207-907-2;KAWAIN [USP-RS];KAWAIN [WHO-DD];Prestwick2_000207;Prestwick3_000207;KAWAIN [MI];(+)-KAWAIN;BSPBio_000193;MLS002154236;SCHEMBL515202;BPBio1_000213;CHEMBL578607;DTXCID3013595;CHEBI:92164;4-Methoxy-6-(beta-phenylvinyl)-5,6-dihydro-alpha-pyrone;HMS1568J15;HMS2095J15;HMS2230N15;HMS3887G03;5-Hydroxy-3-methoxy-7-phenyl-2,6-heptadienoic acid gamma-lactone;HY-B1671;Tox21_200907;NSC112162;s9409;CCG-266792;NCGC00091905-01;NCGC00091905-02;NCGC00091905-03;NCGC00091905-05;NCGC00258461-01;AC-35093;MS-23309;SMR001233508;AB00513818;CS-0013634;C09947;D08096;Q-100559;Q3194310;BRD-K09497549-001-03-6;2H-Pyran-2-one,6-dihydro-4-methoxy-6-styryl-, (+)-;2H-Pyran-2-one,6-dihydro-4-methoxy-6-styryl-, (R)-;(2R)-4-methoxy-2-[(E)-styryl]-2,3-dihydropyran-6-one;(R-(E))-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one;(6R)-4-methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one;2H-Pyran-2-one,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]-;2H-PYRAN-2-ONE, 5,6-DIHYDRO-4-METHOXY-6-((1E)-2-PHENYLETHENYL)-, (6R)-;NCGC00091905-05_C14H14O3_(6R)-4-Methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one	230.094294	2.4908900000000003	positive	nihnp	pluskal_nih_15P_E5_id
VILHAYBRKKWZBQ-WEVVVXLNSA-N	VILHAYBRKKWZBQ	CC1=CCCC(C)C(=O)CC2=C(C)C(=O)OC2C1	CC1=C2CC(=O)C(C)CC/C=C(\C)CC2OC1=O	CHEBI:182704	CHEBI:182704;NCGC00385953-01;(9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione;(9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]uran-2,5-dione;NCGC00385953-01_C15H20O3_(9E)-3,6,10-Trimethyl-7,8,11,11a-tetrahydrocyclodeca[b]furan-2,5(4H,6H)-dione	248.141244	2.953800000000001	missing	nihnp	pluskal_nih_15P_E5_id
KXUMNEWSLYWWIA-BAQGIRSFSA-N	KXUMNEWSLYWWIA	CC=C1CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1	C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1	BS-1460	BS-1460;NCGC00385959-01;NCGC00385959-01_C15H16N2O4_(2E,11aS)-2-Ethylidene-8-hydroxy-7-methoxy-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione	288.111007	0.15356	both	nihnp	pluskal_nih_15P_E5_id
HIENDSLJNWIKCF-UHFFFAOYSA-N	HIENDSLJNWIKCF	C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)cc2)cc1	C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)cc2)cc1	NCGC00385955-01	NCGC00385955-01;NCGC00385955-01_C21H26O4_4-Allyl-1-{[1-(3,4-dimethoxyphenyl)-2-propanyl]oxy}-2-methoxybenzene	342.183109	2.4918400000000007	positive	nihnp	pluskal_nih_15P_E5_id
WLUQQWRUOSZKGN-UHFFFAOYSA-N	WLUQQWRUOSZKGN	COc1c(Cl)c2c(C(=O)OC(C)C2)c(O)c1	COc1c(Cl)c2c(C(=O)OC(C)C2)c(O)c1	NCGC00385961-01	NCGC00385961-01;NCGC00385961-01_C11H11ClO4_1H-2-Benzopyran-1-one, 5-chloro-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-	242.034587	1.12136	missing	nihnp	pluskal_nih_15P_E6_id
CAHQQYHQUHYOGU-FXAWDABRSA-N	CAHQQYHQUHYOGU	CC1=CCCC2=CC(OC2=O)C(C)(C)C=CC1=O	C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O	NCGC00169804-02_C15H18O3_(4Z,7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione	NCGC00169804-02_C15H18O3_(4Z,7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione	246.125594	2.729800000000001	positive	nihnp	pluskal_nih_15P_E6_id
BXVQBLHKIXDSID-UHFFFAOYSA-N	BXVQBLHKIXDSID	CC1(C)CC2C(C1)C1(C)CCC13OC3(CO)C2O	CC1(C)CC2C(C1)C1(C)CCC13OC3(CO)C2O	NCGC00385969-01	NCGC00385969-01;NCGC00385969-01_C15H24O3_3a-(Hydroxymethyl)-6,6,7b-trimethyldecahydrocyclobuta[4,5]indeno[5,6-b]oxiren-4-ol	252.172545	1.7134999999999996	missing	nihnp	pluskal_nih_15P_E6_id
VDWJABPVVAYLBS-BRIYQRAZSA-N	VDWJABPVVAYLBS	C=C1C(=O)OCC2C(C(=O)O)=CC3CC(C)(C)CC132	C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132	(4aR,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid	(4aR,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid;NCGC00385967-01_C15H18O4_(4aR,9aR)-6,6-Dimethyl-4-methylene-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylic acid;72715-03-8;CHEBI:181063;NCGC00385967-01	262.120509	2.1628	negative	nihnp	pluskal_nih_15P_E6_id
IKJZVOVTPXBUBG-QVWJMUBJSA-N	IKJZVOVTPXBUBG	CC1CC=CC=CCCCCC(O)CC=CC(=O)O1	CC1C/C=C/C=C\CCCCC(O)C/C=C/C(=O)O1	NCGC00385962-01	NCGC00385962-01;CHEBI:189180;NCGC00385962-01_C16H24O3_;(3E,11Z,13E)-6-HYDROXY-16-METHYL-1-OXACYCLOHEXADECA-3,11,13-TRIEN-2-ONE	264.172545	3.301800000000002	missing	nihnp	pluskal_nih_15P_E6_id
DGADHBAZBHETGH-UHFFFAOYSA-N	DGADHBAZBHETGH	COC1OC(=O)C2=C1C1(C)CCCC(C)(C)C1CC2O	COC1OC(=O)C2=C1C1(C)CCCC(C)(C)C1CC2O	CHEBI:182220	CHEBI:182220;NCGC00381408-02;4-hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one;4-hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzouran-3-one;NCGC00381408-01!4-hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one;NCGC00381408-02_C16H24O4_4-Hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-3(1H)-one	280.167459	2.409500000000001	positive	nihnp	pluskal_nih_15P_E6_id
USRAFFQOAADTTD-HTADZTIOSA-N	USRAFFQOAADTTD	C=C(C)C(=O)OC1C2C(=C)C(=O)OC2CC(C)C2C=CC(=O)C21C	C=C(C)C(=O)OC1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C	NCGC00385965-01	NCGC00385965-01;NCGC00385965-01_C19H22O5_(3aR,4aR,7aR,8R,9aR)-4a,8-Dimethyl-3-methylene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl methacrylate	330.146724	2.3733000000000004	missing	nihnp	pluskal_nih_15P_E6_id
OIUZCPBHTUXVAW-JWNAJAISSA-N	OIUZCPBHTUXVAW	CCCC=CC(=O)OC1CC(C)(C)CC2C13C(O)CC1(C)C4(C)CCC5C(C)(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7OC7OCC(O)(CO)C7O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC21OC3O	CCC/C=C/C(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@H]3O	NCGC00385970-01	NCGC00385970-01;NCGC00385970-01_C65H104O30_2-Hexenoic acid, (3beta,5xi,9xi,16alpha,18xi,22alpha,28R)-3-[[O-6-deoxy-2-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucopyranuronosyl]oxy]-13,28-epoxy-16,28-dihydroxyoleanan-22-yl ester, (2E)-	1364.661242	-2.5694999999999912	both	nihnp	pluskal_nih_15P_E6_id
NEZJDVYDSZTRFS-RMPHRYRLSA-N	NEZJDVYDSZTRFS	OCC1OC(Oc2ccccc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	Phenyl beta-D-glucopyranoside	Phenyl beta-D-glucopyranoside;1464-44-4;Phenyl-beta-D-glucopyranoside;Phenylglucoside;Phenol glucoside;Phenyl beta-D-glucoside;.beta.-D-Glucopyranoside, phenyl;Aryl beta-D-glucoside;Phenyl-beta-D-glucoside;(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-phenoxytetrahydro-2H-pyran-3,4,5-triol;beta-D-Glucopyranoside, phenyl;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol;4W3PGI3766;(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-phenoxy-tetrahydro-2H-pyran-3,4,5-triol;Glucopyranoside, phenyl-, .beta.-D-;C12H16O6;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol;Phenyl hexopyranoside #;Glucopyranoside, phenyl-, beta-D-;EINECS 215-978-6;BRN 0087517;UNII-4W3PGI3766;bmse000770;Phenyl-.beta.-D-glucoside;5-17-07-00046 (Beilstein Handbook Reference);Phenyl beta -D-glucopyranoside;CHEBI:8083;SCHEMBL1004929;CHEMBL4105357;Phenyl-.beta.-D-glucopyranoside;BDBM36025;GTPL12455;DTXSID40883677;PHENYL .BETA.-D-GLUCOSIDE;Phenyl-(c)micro-D-glucopyranoside;HMS1614E16;ACT03238;Phenyl beta-D-glucopyranoside, 97%;CCG-249827;CS-W012565;PHENYL .BETA.-D-GLUCOPYRANOSIDE;NCGC00385978-01;AS-59078;P0178;C03097;D82047;A884507;Q27107738;NCGC00385978-01_C12H16O6_beta-D-Glucopyranoside, phenyl	256.094688	-1.5971100000000007	negative	nihnp	pluskal_nih_15P_E7_id
XUXBOSSCMLZGTA-UHFFFAOYSA-N	XUXBOSSCMLZGTA	COc1c2C=CC(C)(C)Oc2c(C(=O)CC(=O)O)cc1	COc1c2C=CC(C)(C)Oc2c(C(=O)CC(=O)O)cc1	URSINOIC ACID	URSINOIC ACID;3-(5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-oxopropanoic acid;30265-59-9;3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic acid;SR-01000388393;KBio2_004592;URSINIC ACID;Spectrum_001544;SpecPlus_000950;Spectrum2_000733;Spectrum3_001646;Spectrum4_001669;Spectrum5_000577;Oprea1_569596;Oprea1_707351;BSPBio_003371;KBioGR_002197;KBioSS_002024;MLS000105991;DivK1c_007046;SPECTRUM1504167;SPBio_000686;CHEMBL1609777;KBio1_001990;KBio2_002024;KBio2_007160;KBio3_002591;CHEBI:105327;DTXSID001346063;HMS2414E18;CCG-40137;STK039163;AKOS000546855;SDCCGMLS-0016268.P002;NCGC00074767-04;SMR000102965;SR-01000388393-1;SR-01000388393-3;BRD-K92405402-001-02-5;BRD-K92405402-001-11-6;Q27183049;3-(5-methoxy-2,2-dimethyl-1-benzopyran-8-yl)-3-oxopropanoic acid;NCGC00074767-04_C15H16O5_2H-1-Benzopyran-8-propanoic acid, 5-methoxy-2,2-dimethyl-beta-oxo-	276.099774	1.50256	missing	nihnp	pluskal_nih_15P_E7_id
GFYNKSLVMQVEBT-BAUVLOOGSA-N	GFYNKSLVMQVEBT	CC(=CCO)CCC1C(C)(O)CCC2C(C)(C(=O)O)CCCC12C	C/C(=C/CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)C2CC[C@@]1(C)O	MEGxp0_001455	MEGxp0_001455;CHEBI:181590;NCGC00385974-01;(1S,4aS,5R,6R)-6-hydroxy-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;NCGC00385974-01_C20H34O4_1-Naphthalenecarboxylic acid, decahydro-6-hydroxy-5-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a,6-trimethyl-, (1S,4aS,5R,6R)-	338.24571	3.7635000000000014	negative	nihnp	pluskal_nih_15P_E7_id
UKJMISFXPQGTPF-KHKRMJPISA-N	UKJMISFXPQGTPF	CC(C)=CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C	CC(C)=CCC(O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	NCGC00385979-01	NCGC00385979-01;NCGC00385979-01_C36H58O11_(1S,2S,8xi,9beta,16alpha,17xi)-2,16,20,22-Tetrahydroxy-9,10,14-trimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl beta-D-glucopyranoside	666.397913	1.3655	negative	nihnp	pluskal_nih_15P_E7_id
YOSRLTNUOCHBEA-WUPWAJKESA-N	YOSRLTNUOCHBEA	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1	Wedelin	Wedelin;NCGC00385971-01;NCGC00385971-01_C42H66O14_1-O-[(3beta,5xi,9xi)-3-(beta-D-Galactopyranuronosyloxy)-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	794.445257	2.4086000000000016	both	nihnp	pluskal_nih_15P_E7_id
ALDOLERJIYTYDY-CLEQCBGDSA-N	ALDOLERJIYTYDY	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(OC(=O)CC2C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)C2=CC)cc1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(OC(=O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)/C2=C/C)cc1	methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-[4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate	methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-[4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate;NCGC00169398-02_C42H54O22_2H-Pyran-4-acetic acid, 3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-[4-[[2-[(2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]phenyl]ethyl ester, (2S,3E,4S)-;GL-5;MEGxp0_000488;ACon0_000905;ACon1_000746;CHEBI:182141;NCGC00169398-01;NCGC00169398-02;BRD-K09019767-001-01-7	910.310673	-2.474819999999988	both	nihnp	pluskal_nih_15P_E7_id
GGYFTLUVQMVCMN-LMQYYACCSA-N	GGYFTLUVQMVCMN	CC1OC(OC2C(OC3C(OC4CCC5(C=O)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C=O)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	NCGC00385973-01	NCGC00385973-01;NCGC00385973-01_C47H74O17_Olean-12-en-25-al, 3-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranuronosyl]oxy]-22-hydroxy-, (3beta,5xi,9xi,18xi,22beta)-	910.492601	1.5503000000000045	both	nihnp	pluskal_nih_15P_E7_id
UNLZZZSVEZIEFZ-CQTBRVBDSA-N	UNLZZZSVEZIEFZ	CC(=O)OC1CC2(C)C3(C)CCC4C(C)(C)C(OC5OC(C(=O)O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6OC6OCC(O)(CO)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC23OC(O)C12C(OC(=O)C=Cc1ccccc1)C(OC(=O)C=Cc1cc(O)c(O)cc1)C(C)(C)CC23	CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]42C)O[C@@H](O)[C@]12C3CC(C)(C)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1)[C@@H]2OC(=O)/C=C/c1ccccc1	NCGC00385980-01	NCGC00385980-01;NCGC00385980-01_C79H110O35_(3beta,5xi,9xi,16alpha,18xi,21beta,22alpha,28R)-16-Acetoxy-21-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-28-hydroxy-22-{[(2E)-3-phenyl-2-propenoyl]oxy}-13,28-epoxyoleanan-3-yl 6-deoxy-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid	1618.682765	-2.029539999999999	missing	nihnp	pluskal_nih_15P_E7_id
PORHOKHIMOFMMH-UHFFFAOYSA-N	PORHOKHIMOFMMH	CC(C)c1cc2c(cc1)C1(C)CCCC(C)(CO)C1CC2O	CC(C)c1cc2c(cc1)C1(C)CCCC(C)(CO)C1CC2O	MEGxp0_000985	MEGxp0_000985;ACon1_001061;CHEBI:181068;NCGC00169715-01;NCGC00169715-02;BRD-A19030701-001-01-3;1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol;NCGC00169715-02_C20H30O2_Abieta-8(14),9(11),12-triene-7,18-diol	302.22458	4.139370000000004	missing	nihnp	pluskal_nih_15P_E8_id
ILAQTUNYLVMXNW-SREVYHEPSA-N	ILAQTUNYLVMXNW	CCCCC=CCCCCCc1cc(=O)c2ccccc2n1C	CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C	(Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one	(Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one;120693-49-4;1-Methyl-2-[(Z)-6-undecenyl]-4(1H)-quinolone;HY-N0968;AKOS025288950;NCGC00385992-01;CS-0016104;E88633;1-Methyl-2-[(Z)-6-undecenyl]quinolin-4(1H)-one;NCGC00385992-01_C21H29NO_1-Methyl-2-[(6Z)-6-undecen-1-yl]-4(1H)-quinolinone	311.224915	5.804560000000007	positive	nihnp	pluskal_nih_15P_E8_id
OYTCTPHTVUEGCL-GCPOEHJPSA-N	OYTCTPHTVUEGCL	COc1cc(C=CC=O)cc(OC)c1OC1OC(CO)C(O)C(O)C1O	COc1cc(/C=C/C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	sinapaldehyde glucoside	sinapaldehyde glucoside;154461-65-1;sinapaldehydeglucoside;sinapic aldehyde glucoside;sinapyl aldehyde glucoside;trans-sinapaldehyde glucoside;CHEMBL251059;(E)-sinapaldehyde glucopyranoside;CHEBI:142126;DTXSID701169886;trans-sinapaldehyde beta-D-glucoside;NCGC00385983-01;sinapyl aldehyde-4-O-beta-D-glucopyranoside;(E)-sinapaldehyde 4-O-beta-D-glucopyranoside;4-O-(beta-D-glucosyl)-trans-sinapyl aldehyde;trans-4-O-(beta-D-glucosyl)-sinapoyl aldehyde;trans-sinapaldehyde 4-O-beta-D-glucopyranoside;(E)-sinapic aldehyde 4-O-beta-D-glucopyranoside;(E)-sinapyl aldehyde 4-O-beta-D-glucopyranoside;4-O-(beta-D-glucosyl)-4-trans-sinapyl aldehyde;trans-sinapic aldehyde 4-O-beta-D-glucopyranoside;trans-sinapyl aldehyde 4-O-beta-D-glucopyranoside;3-[3,5-Dimethoxy-4-(beta-D-glucopyranosyloxy)phenyl]propenal;(2E)-3-[4-(beta-D-Glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propenal;2,6-dimethoxy-4-[(1E)-3-oxoprop-1-en-1-yl]phenyl beta-D-glucopyranoside;(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal;NCGC00385983-01_C17H22O9_2,6-Dimethoxy-4-[(1E)-3-oxo-1-propen-1-yl]phenyl beta-D-glucopyranoside	370.126382	-2.347339999999997	negative	nihnp	pluskal_nih_15P_E8_id
CSECYHNWAWCJBQ-HTFUWNAVSA-N	CSECYHNWAWCJBQ	C=C1C2CCC3(O)C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(=O)C(C)=CC	C=C1[C@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]43C)(C2)[C@H]1OC(=O)/C(C)=C\C	MEGxp0_000123	MEGxp0_000123;ACon0_000028;ACon1_001041;NCGC00169732-01;NCGC00169732-02;BRD-K24874865-001-01-7;NCGC00169732-02_C25H36O5_(5beta,8alpha,9beta,10alpha,15alpha)-9-Hydroxy-15-{[(2Z)-2-methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid	416.256274	4.642900000000004	missing	nihnp	pluskal_nih_15P_E8_id
PQBGHKAAUMZKEQ-UHFFFAOYSA-N	PQBGHKAAUMZKEQ	CC1(C)CCCC2(C)c3c4c(=CCC5C(C)(C)CCCC45C)c(=O)oc(=O)c3=CCC12	CC1(C)CCCC2(C)c3c4c(=CCC5C(C)(C)CCCC45C)c(=O)oc(=O)c3=CCC12	NCGC00385988-01	NCGC00385988-01;NCGC00385988-01_C28H38O3_8,8,11a,11d,15,15-Hexamethyl-1,7,7a,8,9,10,11,11a,11d,12,13,14,15,15a-tetradecahydrodinaphtho[2,1-c:1',2'-e]oxepine-3,5-dione	422.282095	8.026540000000008	missing	nihnp	pluskal_nih_15P_E8_id
COCNEZCGILVYSK-UHFFFAOYSA-N	COCNEZCGILVYSK	COc1c(O)ccc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)cc2)c1	COc1c(O)ccc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)cc2)c1	NCGC00385986-01	NCGC00385986-01;NCGC00385986-01_C23H30O11_Hexopyranoside, 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propyl	482.178812	-2.210359999999997	negative	nihnp	pluskal_nih_15P_E8_id
YUCVPZILWXKQCX-UHFFFAOYSA-N	YUCVPZILWXKQCX	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21	NCGC00385982-01	NCGC00385982-01;NCGC00385982-01_C27H30N2O10_	542.190045	-0.6121399999999979	both	nihnp	pluskal_nih_15P_E8_id
QIWWLKDHHMGRQL-FTCVBOLUSA-N	QIWWLKDHHMGRQL	COC(=O)C1=COC(OC2OC(COC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C(O)C(O)C2O)C2C(CO)=CCC12	COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12	NCGC00386112-01	NCGC00386112-01;NCGC00386112-01_C32H40O17_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-1-[[6-O-[6-O-[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]oxy]-, methyl ester	696.22655	-2.952119999999997	both	nihnp	pluskal_nih_15P_E8_id
IKUWMGOXYQGWPC-ZBDJHBETSA-N	IKUWMGOXYQGWPC	CC1CCCC=CC2CC(=O)CC2C(O)C=CC(=O)O1	C[C@@H]1CCC/C=C/[C@H]2CC(=O)C[C@@H]2[C@@H](O)/C=C/C(=O)O1	(1S,2S,3E,7R,11E,13R)-2-Hydroxy-7-methyl 6-oxabicyclo[11.3.0]hexadecane-3,11-diene-5,15-dione	(1S,2S,3E,7R,11E,13R)-2-Hydroxy-7-methyl 6-oxabicyclo[11.3.0]hexadecane-3,11-diene-5,15-dione;CHEBI:181103;NCGC00386106-01;(1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione;NCGC00386106-01_C16H22O4_(1R,2E,6S,10E,11aS,14aR)-1-Hydroxy-6-methyl-6,7,8,9,11a,12,14,14a-octahydro-4H-cyclopenta[f]oxacyclotridecine-4,13(1H)-dione	278.151809	2.1706000000000003	missing	nihnp	pluskal_nih_15P_E9_id
QKDHVEHKHGYWMD-UHFFFAOYSA-N	QKDHVEHKHGYWMD	C=C(COC(=O)CC(C)C)C1Cc2c(ccc(C(C)=O)c2)O1	C=C(COC(=O)CC(C)C)C1Cc2c(ccc(C(C)=O)c2)O1	NCGC00386003-01	NCGC00386003-01;2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbutanoate;NCGC00386003-01_C18H22O4_2-(5-Acetyl-2,3-dihydro-1-benzofuran-2-yl)-2-propen-1-yl 3-methylbutanoate	302.151809	2.766370000000001	missing	nihnp	pluskal_nih_15P_E9_id
NIKHGUQULKYIGE-MOWPSDGOSA-N	NIKHGUQULKYIGE	C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3	C=C1CC23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O)C2CCC1C3	MEGxp0_000777	MEGxp0_000777;ACon1_001216;CHEBI:182144;NCGC00169565-01;NCGC00169565-02;NCGC00169565-02_C20H30O2_(5xi,9xi,10alpha)-Kaur-16-en-18-oic acid;(5R,9S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid	302.22458	5.040100000000004	missing	nihnp	pluskal_nih_15P_E9_id
NZESEVTYUVXOTC-APDQSUQKSA-N	NZESEVTYUVXOTC	C=C(C)C(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C	C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	Arnicolide D	Arnicolide D;34532-68-8;[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate;(3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(methacryloyloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dione;ArnicolideD;11,13-Dihydrohelenalin methacrylate;CHEMBL187998;DTXSID40188078;CHEBI:182268;HY-N6843;AKOS030632142;11alpha,13-dihydrohelenalinmethacrylate;NCGC00347858-02;Methacryl-dihydrohelenalin (Arnicolide D);MS-25004;CS-0100262;E80741;[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]uran-9-yl] 2-methylprop-2-enoate;2-Propenoic acid, 2-methyl-, 2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-     trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, (3S-(3alpha,3abeta,4beta,4aalpha,7abeta,8beta,9abeta))-;NCGC00347858-02_C19H24O5_2-Propenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester	332.162374	2.4532000000000007	positive	nihnp	pluskal_nih_15P_E9_id
OXVUXGFZHDKYLS-YFIQRXMRSA-N	OXVUXGFZHDKYLS	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O	MEGxp0_000407	MEGxp0_000407;SCHEMBL17584886;ACon0_000195;ACon1_001062;CHEBI:181044;NCGC00169714-01;NCGC00169714-02;BRD-A01175592-001-01-8;(1R,2R,4aS,6aS,6bR,10S,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00169714-02_C30H48O5_(2alpha,3alpha,5xi,9xi,18xi)-2,3,19-Trihydroxyurs-12-en-28-oic acid	488.350175	5.175200000000007	negative	nihnp	pluskal_nih_15P_E9_id
DBUOUVZMYWYRRI-YWEKDMGLSA-N	DBUOUVZMYWYRRI	O=C(OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12)c1cc(O)c(O)cc1	O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1cc(O)c(O)cc1	Verproside	Verproside;50932-20-2;Protocatechuoyl catalpol;CHEBI:69798;96K9991JMW;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dihydroxybenzoate;Verproside - 97%;UNII-96K9991JMW;SCHEMBL2449966;CHEMBL1082144;DTXSID901345779;Verproside, >=95% (LC/MS-ELSD);NCGC00347847-02;HY-126232;CS-0100654;Q27138139;.BETA.-D-GLUCOPYRANOSIDE, 6-((3,4-DIHYDROXYBENZOYL)OXY)-1A,1B,2,5A,6,6A-HEXAHYDRO-1A-(HYDROXYMETHYL)OXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL, (1AS-(1A.ALPHA.,1B.BETA.,2.BETA.,5A.BETA.,6.BETA.,6A.ALPHA.))-;beta-D-Glucopyranoside, 6-((3,4-dihydroxybenzoyl)oxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-C)pyran-2-yl, (1as-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-;NCGC00347847-02_C22H26O13_(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 3,4-dihydroxybenzoate	498.137341	-3.293929999999997	both	nihnp	pluskal_nih_15P_E9_id
WJIPAPYZRBJZDU-CKOLABSOSA-N	WJIPAPYZRBJZDU	C=C1C(=O)OC2CC(C)C3(O)C=C(C(C)=O)C4(CC3CC12)C(=O)OC1CC(C)C(CCC(C)=O)=CCC14	C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@]4(CC3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(CCC(C)=O)=CC[C@H]14	NCGC00386004-01	NCGC00386004-01;NCGC00386004-01_C30H38O7_(3aR,3a'S,6R,7'R,8aS,8a'S,9S,10aR)-7-Acetyl-8a-hydroxy-7',9-dimethyl-3-methylene-6'-(3-oxobutyl)-3a,4,4',4a,5,7',8',8a,8a',9,10,10a-dodecahydro-3a'H-spiro[benzo[4,5]cyclohepta[1,2-b]furan-6,3'-cyclohepta[b]furan]-2,2'(3H)-dione	510.261754	4.034000000000003	both	nihnp	pluskal_nih_15P_E9_id
MYFGUVUCIFZKAK-ZZUUJVTCSA-N	MYFGUVUCIFZKAK	CC=C(C)C(=O)OC(C)C1CCC2(O)C3CCC4CC(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3C(O)C(O)C12C	C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C	NCGC00386005-01	NCGC00386005-01;NCGC00386005-01_C60H100O24_	1204.660454	1.896000000000014	both	nihnp	pluskal_nih_15P_E9_id
AQDQRSAVDNFBEA-HKMVGJDTSA-N	AQDQRSAVDNFBEA	CC(C=CC1(O)C2(C)COC1(C)CC(=O)C2)OC1OC(CO)C(O)C(O)C1O	CC(/C=C/C1(O)C2(C)COC1(C)CC(=O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Spionoside B	Spionoside B;CHEBI:181082;NCGC00386009-01;438045-54-6;8-hydroxy-1,5-dimethyl-8-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one;NCGC00386009-01_C19H30O9_(3E)-4-(8-Hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl)-3-buten-2-yl beta-D-glucopyranoside	402.188983	-1.3631999999999986	negative	nihnp	pluskal_nih_15P_E10_id
GAXDEJOVNFLJRV-ZEYQJDOXSA-N	GAXDEJOVNFLJRV	CC(O)C=CC1C(C)CC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)CC1(C)C	C[C@@H]1C[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O	NCGC00386012-01	NCGC00386012-01;NCGC00386012-01_C24H42O11_beta-D-Glucopyranoside, (1S,4R,5R)-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimethylcyclohexyl 6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-	506.272712	-1.3542999999999965	both	nihnp	pluskal_nih_15P_E10_id
WQMLFJWIKARBFW-KZENVZPKSA-N	WQMLFJWIKARBFW	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O	NCGC00386008-01	NCGC00386008-01;NCGC00386008-01_C29H44O8_Card-20(22)-enolide, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-14-hydroxy-, (3beta,9xi)-	520.303618	2.4561000000000006	negative	nihnp	pluskal_nih_15P_E10_id
WMABCPOXSNGIJO-KBNLUAPZSA-N	WMABCPOXSNGIJO	COc1c(O)ccc(C2OCC(C(OC3OC(CO)C(O)C(O)C3O)c3cc(OC)c(O)cc3)C2CO)c1	COc1c(O)ccc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3cc(OC)c(O)cc3)[C@H]2CO)c1	NCGC00386006-01	NCGC00386006-01;(2S)-2alpha-(3-Methoxy-4-hydroxyphenyl)-4alpha-[(S)-alpha-(beta-D-glucopyranosyloxy)-3-methoxy-4-hydroxybenzyl]tetrahydrofuran-3beta-methanol;NCGC00386006-01_C26H34O12_(S)-(4-Hydroxy-3-methoxyphenyl)[(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydro-3-furanyl]methyl beta-D-glucopyranoside	538.205027	-1.9902599999999968	negative	nihnp	pluskal_nih_15P_E10_id
SSUMVVHRTRQNRG-MUYMLXPFSA-N	SSUMVVHRTRQNRG	CC(=O)OC(C)(C(=O)C=CC(C)(C)O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	CC(=O)O[C@@](C)(C(=O)/C=C/C(C)(C)O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	CHEBI:182058	CHEBI:182058;38308-89-3;NCGC00386015-01;[(E,2R)-2-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-3-oxohept-4-en-2-yl] acetate;NCGC00386015-01_C32H44O8_Estra-1,5-diene-3,11-dione, 17-[(1R,3E)-1-(acetyloxy)-5-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,16-dihydroxy-4,4,9,14-tetramethyl-, (9beta,10alpha,16alpha,17beta)-	556.303618	4.190200000000004	negative	nihnp	pluskal_nih_15P_E10_id
RNYROHPATJSIAO-LGLSMWBYSA-N	RNYROHPATJSIAO	OCC1OC(OC2C(OCc3ccccc3)OC(COC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NCGC00386010-01	NCGC00386010-01;Benzyl 2-O-beta-D-glucopyranosyl-6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside;NCGC00386010-01_C24H36O15_Benzyl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->6)]-beta-D-glucopyranoside	564.20542	-4.764109999999992	both	nihnp	pluskal_nih_15P_E10_id
NDUFGVRVJKHNKE-CFBDZCFDSA-N	NDUFGVRVJKHNKE	C=C1C(OC(C)=O)CCC2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)CC(OC(=O)C(C)CC)C(C(OC(C)=O)C12)C3(C)C	C=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C	CHEBI:181965	CHEBI:181965;NCGC00386007-01;[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate;NCGC00386007-01_C33H48O10_(2alpha,5alpha,9alpha,10beta,14beta)-2,5,9,10-Tetraacetoxytaxa-4(20),11-dien-14-yl 2-methylbutanoate	604.324748	5.0198000000000045	positive	nihnp	pluskal_nih_15P_E10_id
RWCCSDWQXFKGJW-QSRZUSGVSA-N	RWCCSDWQXFKGJW	C=C1C(OC(C)=O)C(OC(C)=O)C(=O)C(C)(C)C=CC(C)C(OC(C)=O)C2(O)CC(C)C(OC(=O)c3ccccc3)C2C1OC(C)=O	C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@@H](OC(C)=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	NCGC00386011-01	NCGC00386011-01;NCGC00386011-01_C35H44O12_(1S,2S,3aR,4S,5R,6E,10R,11S,13R,13aR)-4,10,11,13-Tetraacetoxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-9-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate	656.283277	3.628590000000002	both	nihnp	pluskal_nih_15P_E10_id
PMTMAFAPLCGXGK-TTXFDSJOSA-N	PMTMAFAPLCGXGK	CCC=CCC1C(=O)C=CC1CCCCCCCC(=O)O	CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O	71606-07-0	71606-07-0;9s,13r-12-Oxophytodienoic Acid;13-Epi-12-oxo PDA;13-epi-12-oxo Phytodienoic Acid;8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid;4-Oxo-5R-(2Z)-2-pentenyl-2-cyclopentene-1S-octanoic acid;2-Cyclopentene-1-octanoicacid, 4-oxo-5-(2Z)-2-penten-1-yl-, (1S,5R)-;Chromomoric acid B;CHEMBL3120607;CHEBI:181862;67204-66-4;NCGC00386020-01;SR-01000946832;SR-01000946832-1;Q27467300;(1S)-4-Oxo-5alpha-[(Z)-2-pentenyl]-2-cyclopentene-1beta-octanoic acid;8-[(1S,5R)-4-OXO-5-[(2Z)-PENT-2-EN-1-YL]CYCLOPENT-2-EN-1-YL]OCTANOIC ACID;NCGC00386020-01_C18H28O3_8-{(1S,5R)-4-Oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoic acid;WHW	292.203845	4.529300000000004	both	nihnp	pluskal_nih_15P_E11_id
RHVWQVSLVMXMBR-XVNBXDOJSA-N	RHVWQVSLVMXMBR	CCC=CCC1=C(CCCCCCCC(=O)O)CCC1=O	CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O	8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid	8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid;CHEBI:190916;8-[3-Oxo-2-(pent-2-en-1-yl)cyclopent-1-enyl]octanoic acid;NCGC00386022-01;8-(3-Oxo-2-[(2E)-2-pentenyl]-1-cyclopenten-1-yl)octanoic acid #;NCGC00386022-01_C18H28O3_8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid	292.203845	4.8175000000000034	both	nihnp	pluskal_nih_15P_E11_id
ARYSAKCPIBLSDO-RGCYKPLRSA-N	ARYSAKCPIBLSDO	CC(=O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1O	CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	Phloracetophenone 4'-O-glucoside	Phloracetophenone 4'-O-glucoside;NCGC00169534-01;5027-30-5;1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone;MEGxp0_001127;Phloroacetophenone 4'-glucoside;Phloracetophenone4'-O-glucoside;ACon1_001249;CHEBI:189118;Phloracetophenone 4/'-O-glucoside;NCGC00169534-02;BRD-K62494373-001-01-2;NCGC00169534-02_C14H18O9_Ethanone, 1-[4-(beta-D-glucopyranosyloxy)-2,6-dihydroxyphenyl]-	330.095082	-2.9628399999999995	negative	nihnp	pluskal_nih_15P_E11_id
HEYZWPRKKUGDCR-QBXMEVCASA-N	HEYZWPRKKUGDCR	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCC21O	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O	Swertiamarin	"Swertiamarin;17388-39-5;Swertiamarine;Swertiamaroside;MLS002473253;CHEBI:9370;CHEMBL456138;(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one;4038595T7Y;AC1L9CTK;UNII-4038595T7Y;1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-;1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-;MFCD07783984;SWERTAMARIN;BRN 0055278;SWERTIAMARIN [MI];SureCN422560;4-19-00-02723 (Beilstein Handbook Reference);SCHEMBL422560;SWERTIAMARIN [WHO-DD];MEGxp0_000871;ACon1_000546;Swertiamarin, analytical standard;DTXSID50169676;HMS2205K13;HY-N0807;s3927;AKOS015965365;AC-8039;CCG-268346;Swertiamarin, >=95% (LC/MS-ELSD);NCGC00168975-01;NCGC00168975-03;(3S,4R,4aR)-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one;BS-16249;SMR001397340;CS-0009812;C09800;A811580;Q-100208;BRD-K15387485-001-01-1;Q27108363;F0001-0632;""(3S,4R,4aR)-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one;Swertiamarine"";(4aR,5R,6S)-4a-Hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3H)-one;1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-4A-HYDROXY-, (4AR,5R,6S)-;1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR-(4aalpha,5beta,6alpha))-;NCGC00168975-03_C16H22O10_1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-"	374.121297	-2.476699999999998	negative	nihnp	pluskal_nih_15P_E11_id
VPZCNCFYAPSUAL-YALWORMISA-N	VPZCNCFYAPSUAL	C=C(CO)C(=O)OC1CC23OC2CCC(=CC2OC(=O)C(=C)C21)COC3O	C=C(CO)C(=O)O[C@H]1C[C@@]23O[C@@H]2CCC(=C[C@H]2OC(=O)C(=C)[C@H]12)CO[C@H]3O	NCGC00386023-01_C19H22O8_2-Propenoic acid, 2-(hydroxymethyl)-, (1aR,5aR,8aR,9S,10aR,11R)-1a,2,5a,7,8,8a,9,10-octahydro-11-hydroxy-8-methylene-7-oxo-3H-4,10a-(methanooxymethano)oxireno[5,6]cyclodeca[1,2-b]furan-9-yl ester	NCGC00386023-01_C19H22O8_2-Propenoic acid, 2-(hydroxymethyl)-, (1aR,5aR,8aR,9S,10aR,11R)-1a,2,5a,7,8,8a,9,10-octahydro-11-hydroxy-8-methylene-7-oxo-3H-4,10a-(methanooxymethano)oxireno[5,6]cyclodeca[1,2-b]furan-9-yl ester	378.131468	0.141	both	nihnp	pluskal_nih_15P_E11_id
VMQOLVQBURNDRH-KWZISZKGSA-N	VMQOLVQBURNDRH	CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OCCc2ccc(O)cc2)C1CC(=O)OCCc1ccc(O)cc1	C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OCCc1ccc(O)cc1	NCGC00386017-01	NCGC00386017-01;NCGC00386017-01_C32H38O13_2-(4-Hydroxyphenyl)ethyl (2S,3Z,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate	630.231241	-0.0555399999999998	both	nihnp	pluskal_nih_15P_E11_id
MIPXDZVPQOJPHM-RGYKTBPFSA-N	MIPXDZVPQOJPHM	CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(COC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O	CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)C(O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	NCGC00386018-01	NCGC00386018-01;NCGC00386018-01_C49H79NO17_Olean-12-en-28-oic acid, 16-hydroxy-3-[[O-beta-D-xylopyranosyl-(1->2)-O-6-deoxy-beta-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-, (3beta,5xi,9xi,18xi)-	953.5348	1.487500000000006	both	nihnp	pluskal_nih_15P_E11_id
HOYCWYFKKSOZBH-KJCXDNIYSA-N	HOYCWYFKKSOZBH	CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO	C/C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO	CHEBI:181272	CHEBI:181272;NCGC00386019-01;NCGC00386019-01_C58H92O26_2-Butenoic acid, 2-methyl-, 3-[[O-beta-D-glucopyranosyl-(1->2)-O-alpha-L-arabinopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranuronosyl]oxy]-15,16,28-trihydroxyolean-12-en-22-yl ester, (2Z)-	1204.587683	-2.400999999999984	negative	nihnp	pluskal_nih_15P_E11_id
VANIIUGEHGLNHB-AATRIKPKSA-N	VANIIUGEHGLNHB	COc1cc(C=Cc2cc(O)ccc2)cc(O)c1	COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1	Thunalbene	Thunalbene;220862-05-5;3-[(E)-2-(3-HYDROXYPHENYL)ETHENYL]-5-METHOXYPHENOL;(E)-3-(3-Hydroxystyryl)-5-methoxyphenol;SCHEMBL15247611;SCHEMBL22245457;NCGC00386030-01;HY-116885;CS-0066748;NCGC00386030-01_C15H14O3_3-[(E)-2-(3-Hydroxyphenyl)vinyl]-5-methoxyphenol	242.094294	1.78015	negative	nihnp	pluskal_nih_15P_E12_id
FXKCXGBBUBCRPU-UHFFFAOYSA-N	FXKCXGBBUBCRPU	C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1	C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1	ilicic acid	ilicic acid;2-(8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid;2-(8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid;4586-68-9;MLS000863614;MEGxp0_000591;MEGxp0_001423;CHEMBL1562054;ACon1_002020;ACon1_002224;CHEBI:181883;HMS2270P15;NCGC00179704-01;NCGC00179704-02;NCGC00179704-04;SMR000440727;BRD-A91379069-001-01-1;2-(8-hydroxy-4a,8-dimethyl-decalin-2-yl)prop-2-enoic acid;NCGC00179704-04_C15H24O3_2-Naphthaleneacetic acid, decahydro-8-hydroxy-4a,8-dimethyl-alpha-methylene-	252.172545	2.984700000000002	positive	nihnp	pluskal_nih_15P_E12_id
JVOQYXVFJHETKK-RKQHYHRCSA-N	JVOQYXVFJHETKK	OCCc1cc(O)c(OC2OC(CO)C(O)C(O)C2O)cc1	OCCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	2-Hydroxy-4-(2-hydroxyethyl)phenyl-beta-D-glucopyranoside	2-Hydroxy-4-(2-hydroxyethyl)phenyl-beta-D-glucopyranoside;54695-80-6;(2S,3R,4S,5S,6R)-2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;SCHEMBL3300991;DTXSID50969991;CHEBI:181056;Hydroxytyrosol 4-beta-D-glucoside;beta-D-Glucopyranoside, 2-hydroxy-4-(2-hydroxyethyl)phenyl-;NCGC00386029-01;2-Hydroxy-4-(2-hydroxyethyl)phenyl hexopyranoside;NCGC00386029-01_C14H20O8_2-Hydroxy-4-(2-hydroxyethyl)phenyl beta-D-glucopyranoside;(2S,3R,4S,5S,6R)-2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol	316.115818	-2.873829999999999	both	nihnp	pluskal_nih_15P_E12_id
LEMHIBKCYLVJLL-UHFFFAOYSA-N	LEMHIBKCYLVJLL	C=C(CCC1C(C)(O)CCC2C(C)(C)C(O)CCC12C)C(O)CO	C=C(CCC1C(C)(O)CCC2C(C)(C)C(O)CCC12C)C(O)CO	MEGxp0_000235	MEGxp0_000235;NCGC00386026-01;NCGC00386026-01_C20H36O4_5-(4,5-Dihydroxy-3-methylenepentyl)-1,1,4a,6-tetramethyldecahydro-2,6-naphthalenediol	340.26136	2.640400000000001	missing	nihnp	pluskal_nih_15P_E12_id
WQLVFSAGQJTQCK-VKROHFNGSA-N	WQLVFSAGQJTQCK	CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	DIOSGENIN	DIOSGENIN;512-04-9;Nitogenin;(3beta,25R)-spirost-5-en-3-ol;Spirost-5-en-3-ol, (3b,25R)-;(20R,25R)-Spirost-5-en-3beta-ol;K49P2K8WLX;CHEBI:4629;(25R)-spirost-5-en-3beta-diol;NSC 33396;Spirost-5-en-3-ol, (3beta,25R)-;(25R)-14beta,17beta-spirost-5-en-3beta-ol;3beta-Hydroxy-5-spirostene;(2'R,4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-Tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol;(25R)-Spirost-5-en-3beta-ol;SP 37;Spirost-5-en-3beta-ol, (25R)-;MFCD00016887;UNII-K49P2K8WLX;nitrogen in;CCRIS 6803;NSC-33396;(25R)-5-Spirosten-3beta-ol;22alpha-Spirost-5-en-3beta-ol;Dioscorea sapogenin;Diosgenin,(S);YUV;EINECS 208-134-3;DISOGENIN;BRN 0094582;Diosgenin, >=93%;DIOSGENIN [MI];DIOSGENIN [INCI];3A-Hydroxy-5-spirostene;DIOSGENIN [WHO-DD];SCHEMBL83359;5-19-03-00030 (Beilstein Handbook Reference);(25R)-5-Spirosten-3A-ol;CHEMBL412437;DTXSID00895074;HY-N0177;LMST01080037;AKOS015961083;Spirost-5-en-3-beta-ol, (25R)-;CS-5303;NCGC00386027-01;Spirost-5-en-3-ol, (3-beta,25R)-;AS-13640;S2291;(3.BETA.,25R)-SPIROST-5-EN-3-OL;C08898;M03858;EN300-7388351;Q-100574;Q1107734;BRD-K28690501-001-02-1;DIOSGENIN (CONSTITUENT OF FENUGREEK SEED) [DSC];Z1741961122;Diosgenin, European Pharmacopoeia (EP) Reference Standard;(2R,5'R)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]ol;(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol;NCGC00386027-01_C27H42O3_Spirost-5-en-3-ol, (3beta,25R)-	414.313395	5.713900000000006	missing	nihnp	pluskal_nih_15P_E12_id
BTXSAHUETCBEGY-MJWMZTCFSA-N	BTXSAHUETCBEGY	CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	NCGC00386033-01_C24H38O12_3-Buten-2-one, 4-[4-hydroxy-2,2,6-trimethyl-6-[[6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-glucopyranosyl]oxy]cyclohexylidene]-	NCGC00386033-01_C24H38O12_3-Buten-2-one, 4-[4-hydroxy-2,2,6-trimethyl-6-[[6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-glucopyranosyl]oxy]cyclohexylidene]-;NCGC00386033-01	518.236327	-2.122099999999996	negative	nihnp	pluskal_nih_15P_E12_id
RIPMDUQTRRLJTE-FHSBOVABSA-N	RIPMDUQTRRLJTE	CC12CCC(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O	C[C@]12CC[C@H](OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C[C@@H]1CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	CHEBI:182921	CHEBI:182921;NCGC00347423-03;3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one;NCGC00347423-03_C35H54O14_Card-20(22)-enolide, 3-[(2-O-hexopyranosylhexopyranosyl)oxy]-14-hydroxy-, (3beta,5alpha,9xi)-	698.351356	-0.7472999999999954	both	nihnp	pluskal_nih_15P_E12_id
ITKDSJDYFJAVTJ-BMRHGRNRSA-N	ITKDSJDYFJAVTJ	COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	MEGxp0_000229	MEGxp0_000229;ACon1_000613;NCGC00168912-01;NCGC00168912-02;BRD-A81524997-001-01-1;NCGC00168912-02_C42H66O17_Card-20(22)-enolide, 3-[[O-hexopyranosyl-(1->6)-O-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-14-hydroxy-, (3beta,8xi,9xi,14xi,17xi)-	842.430001	-0.2121999999999936	both	nihnp	pluskal_nih_15P_E12_id
OJDSCNUKKOKOQJ-RKQHYHRCSA-N	OJDSCNUKKOKOQJ	OCCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Icariside D2	Icariside D2;38954-02-8;(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;IcarisideD2;CHEBI:182721;DTXSID001318054;HY-N7450;NCGC00385783-01;CS-0129180;NCGC00385783-01_C14H20O7_4-(2-Hydroxyethyl)phenyl beta-D-glucopyranoside	300.120903	-2.1170199999999983	both	nihnp	pluskal_nih_15P_G2_id
AONLJCCUYGGOSW-PJERILTQSA-N	AONLJCCUYGGOSW	CC1C(O)C2OC(=O)C3=C2C(CCC3)C12CC(c1cocc1)OC2=O	C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O	Teucrin A	Teucrin A;12798-51-5;D9TAG4C3XL;(1R,5'S,8S,9S,10S,11S)-5'-(furan-3-yl)-11-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione;Spiro[furan-3(2H),6'-[6H]naphtho[1,8-bc]furan]-2,2'(4'H)-dione, 5-(3-furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-8'-hydroxy-7'-methyl-, (3S,5S,5'aS,7'S,8'S,8'aR)-;Spiro[furan-3(2H),6'-[6H]naphtho[1,8-bc]furan]-2,2'(4'H)-dione,5-(3-furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-8'-hydroxy-7'-methyl-,(3S,5S,5'aS,7'S,8'S,8'aR)-;UNII-D9TAG4C3XL;DTXSID50926049;NCGC00385790-01;(5aS-(5'aalpha,6'beta(R*),7'beta,8'beta,8'aalpha))-5-(3-Furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-8'-hydroxy-7'-methylspiro(furan-3(2H),6'-(6H)naphtho(1,8-bc)furan)-2,2'(4'H)-dione;5'-(Furan-3-yl)-8-hydroxy-7-methyl-3,5,5a,7,8,8a-hexahydrospiro[naphtho[1,8-bc]furan-6,3'-oxolane]-2,2'(4H)-dione;NCGC00385790-01_C19H20O6_(3S,5S,5a'S,7'S,8'S,8a'R)-5-(3-Furyl)-8'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione;Spiro(furan-3(2H),6'-(6H)naphtho(1,8-bc)furan)-2,2'(4'H)-dione, 5-(3-furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-8'-hydroxy-7'-methyl-, (5aS-(5'aalpha,6'beta(R*),7'beta,8'beta,8'aalpha))-	344.125988	2.23199	both	nihnp	pluskal_nih_15P_G2_id
XUWSHXDEJOOIND-MEVVXUJLSA-N	XUWSHXDEJOOIND	CC1(O)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12	CC1(O)CC(O)C2(O)C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12	NCGC00347646-02	NCGC00347646-02;NCGC00347646-02_C15H24O10_4a,5,7-Trihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside	364.136947	-3.464199999999998	both	nihnp	pluskal_nih_15P_G2_id
CZYPGTRKJFYXLT-SUHXYMONSA-N	CZYPGTRKJFYXLT	CC1=CC(=O)CC(C)(C)C1(O)CCC(C)OC1OC(CO)C(O)C(O)C1O	CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	icariside B5	icariside B5;CHEMBL3326713;CHEBI:181563;NCGC00385777-01;(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one;NCGC00385777-01_C19H32O8_(2R)-4-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-2-butanyl beta-D-glucopyranoside	388.209718	-0.3519999999999998	both	nihnp	pluskal_nih_15P_G2_id
FTIDKIAZUNXNCJ-WBYQCALVSA-N	FTIDKIAZUNXNCJ	C=C1C(=O)OC2C1CCC(C)(O)C1CC(OC3OC(CO)C(O)C(O)C3O)C(=C)C21	C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	SCHEMBL15173027	SCHEMBL15173027;FTIDKIAZUNXNCJ-WBYQCALVSA-;CHEBI:182640;NCGC00385793-01;(3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]uran-2-one;NCGC00385793-01_C21H30O9_Azuleno[4,5-b]furan-2(3H)-one, 8-(beta-D-glucopyranosyloxy)decahydro-6-hydroxy-6-methyl-3,9-bis(methylene)-, (3aS,6R,6aR,8S,9aR,9bS)-	426.188983	-0.9935999999999994	both	nihnp	pluskal_nih_15P_G2_id
KLJFTUNIPQRKKH-XPBAGFQASA-N	KLJFTUNIPQRKKH	C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12	NCGC00347703-02	NCGC00347703-02;NCGC00347703-02_C30H44O5_Lup-20(29)-ene-27,28-dioic acid, 3-oxo-, (5xi,9xi,18xi)-	484.318875	6.362400000000007	negative	nihnp	pluskal_nih_15P_G2_id
ANXMAYKAWZAHMB-UHFFFAOYSA-N	ANXMAYKAWZAHMB	C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O	C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O	[5,6beta,16-Trihydroxygrayanotox-10(20)-en-3beta-yl]beta-D-glucopyranoside	[5,6beta,16-Trihydroxygrayanotox-10(20)-en-3beta-yl]beta-D-glucopyranoside;CHEBI:182147;NCGC00385789-01;NCGC00385789-01_C26H42O9_5,6,16-Trihydroxygrayanotox-10-en-3-yl hexopyranoside;2-(hydroxymethyl)-6-[(3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl)oxy]oxane-3,4,5-triol	498.282883	-0.1730999999999999	both	nihnp	pluskal_nih_15P_G2_id
ZRTBPOAMWLLGTO-BIUINBLHSA-N	ZRTBPOAMWLLGTO	COc1ccc(C=CC(=O)OC2C(O)C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C2OC(C)=O)cc1	COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)[C@@H]2OC(C)=O)cc1	MEGxp0_000233	MEGxp0_000233;ACon1_000406;NCGC00169107-01;NCGC00169107-02;BRD-K79387940-001-01-3;NCGC00169107-02_C33H42O17_(1aS,1bS,2S,5aR,6S,6aS)-6-({2-O-Acetyl-6-deoxy-3-O-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-L-glucopyranoside	710.2422	-2.4119199999999914	both	nihnp	pluskal_nih_15P_G2_id
NTVKQXXUTNSBBQ-UHFFFAOYSA-N	NTVKQXXUTNSBBQ	C=C(C)C(O)COc1ccc(CC(=O)O)cc1	C=C(C)C(O)COc1ccc(CC(=O)O)cc1	CHEBI:181540	CHEBI:181540;NCGC00385797-01;2-[4-(2-hydroxy-3-methylbut-3-enoxy)phenyl]acetic acid;NCGC00385797-01_C13H16O4_{4-[(2-Hydroxy-3-methyl-3-buten-1-yl)oxy]phenyl}acetic acid	236.104859	1.11238	missing	nihnp	pluskal_nih_15P_G3_id
VEAUNWQYYMXIRB-JHAQOBCDSA-N	VEAUNWQYYMXIRB	C=CC(C=Cc1ccc(O)cc1)c1ccc(O)cc1	C=C[C@H](/C=C\c1ccc(O)cc1)c1ccc(O)cc1	(-)-nyasol	(-)-nyasol;Nyasol;CHEBI:67889;96895-25-9;Phenol, 4,4'-[(1Z,3R)-3-ethenyl-1-propene-1,3-diyl]bis-;LK6CH9D7UR;(?)-Nyasol;Z-(-)HINOKIRESINOL;SCHEMBL799383;4-[(3S)-1-(4-HYDROXYPHENYL)PENTA-1,4-DIEN-3-YL]PHENOL;CHEMBL451713;MEGxp0_001405;4-[(1Z,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol;DTXSID501337053;17676-24-3;NCGC00385801-01;Q27136365;4,4-((1Z,3R)-3-ETHENYL-1-PROPENE-1,3-DIYL)BIS(PHENOL);PHENOL, 4,4-((1Z,3R)-3-ETHENYL-1-PROPENE-1,3-DIYL)BIS-;PHENOL, 4,4-(3-ETHENYL-1-PROPENE-1,3-DIYL)BIS-, (R-(Z))-;NCGC00385801-01_C17H16O2_4,4'-[(1Z,3R)-1,4-Pentadiene-1,3-diyl]diphenol	252.11503	3.0465600000000013	negative	nihnp	pluskal_nih_15P_G3_id
XQUGJIFOYBNDBQ-UHFFFAOYSA-N	XQUGJIFOYBNDBQ	CC1C=CC2CCCCC2C1CCC1CC(O)CC(=O)O1	CC1C=CC2CCCCC2C1CCC1CC(O)CC(=O)O1	4-hydroxy-6-[2-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]oxan-2-one	4-hydroxy-6-[2-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]oxan-2-one;CHEBI:181641;NCGC00385795-01;NCGC00385795-01_C18H28O3_2H-Pyran-2-one, tetrahydro-4-hydroxy-6-[2-(1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)ethyl]-	292.203845	3.4616000000000025	negative	nihnp	pluskal_nih_15P_G3_id
WOPYGCANEAIOEM-UHFFFAOYSA-N	WOPYGCANEAIOEM	CC1C(=O)OCC2=CCN3CCC(OC(=O)C(C)(O)C1(C)O)C23	CC1C(=O)OCC2=CCN3CCC(OC(=O)C(C)(O)C1(C)O)C23	CHEBI:181878	CHEBI:181878;NCGC00347407-02;4,5-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione;NCGC00347407-02_C16H23NO6_2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-3,4-dihydroxy-3,4,5-trimethyl-	325.152537	-0.3925999999999994	positive	nihnp	pluskal_nih_15P_G3_id
GHKISGDRQRSCII-ZOCIIQOWSA-N	GHKISGDRQRSCII	CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4	CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3	CHELIDONINE	CHELIDONINE;476-32-4;Stylophorin;Chelidonin;(+)-Chelidonine;Khelidonin;Helidonine;Stylophorine;CHEBI:31389;4UDG3LY0GT;8K7EK8446J;Chelidoniny;(5bR,6S,12bS)-13-Methyl-5b,6,7,12b,13,14-hexahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-6-ol;Chelidonin [German];Chelidoniny [Polish];UNII-8K7EK8446J;NSC646661;(1)-Chelidonine;(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, 5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL-, (5BR,6S,12BS)-;(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, 5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL-, (5BR,6S,12BS)-REL-;[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-;[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-rel-;EINECS 207-504-1;Chelidonine (+-)-;Prestwick0_000587;Prestwick1_000587;Prestwick2_000587;Prestwick3_000587;UNII-4UDG3LY0GT;CHELIDONINE [INCI];BSPBio_000434;CHELIDONINE [WHO-DD];DIPHYLLINE (ALKALOID);CHELIDONINE (+)-FORM;SCHEMBL563820;SPBio_002653;BPBio1_000478;CHEMBL496867;MEGxp0_001421;Chelidonine ((+)-Chelidonine);ACon1_000007;CHELIDONINE, (+/-)-;DTXSID10878474;HMS3886N18;HY-N2369;CHELIDONINE (+)-FORM [MI];Chelidonine, >=97.0% (HPLC);EINECS 243-662-8;BDBM50480259;MFCD00069660;s9154;AKOS016010202;CCG-208430;CHELIDONINE (+/-)-FORM [MI];NCGC00167959-01;NCGC00167959-02;NCGC00167959-03;NCGC00167959-05;NCGC00167959-12;AC-34033;MS-25483;CS-0022550;SR-05000002251;Q-100506;Q1069066;SR-05000002251-2;BRD-K32828673-001-01-5;BRD-K32828673-002-03-9;(1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol;(5BR-(5B.ALPHA.,6.BETA.,12B.ALPHA.))-5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL;5b,6,7,12b,13,14-Hexahydro-13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenan-thridin-6-ol;NCGC00167959-05_C20H19NO5_[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-	353.126323	0.2628199999999999	positive	nihnp	pluskal_nih_15P_G3_id
WDGSJYYXVXQQHP-UHFFFAOYSA-N	WDGSJYYXVXQQHP	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(CC(OC(C)=O)C13C)OC4(C)C)O2	COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(CC(OC(C)=O)C13C)OC4(C)C)O2	Austalide D	Austalide D;(1R)-1alpha-Acetyloxy-1,2,3,6,7,7a,10,14,14abeta,14b-decahydro-6alpha-hydroxy-3,13-dimethoxy-5,5,7abeta,9,14balpha-pentamethyl-12H-3beta,5abeta-epoxy-5H-furo[3,4-i]oxepino[4,3-a]xanthen-12-one;NCGC00385799-01;2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0^{1,17}.0^{4,16}.0^{6,14}.0^{8,12}]tricosa-6(14),7,12-trien-18-yl acetate;NCGC00385799-01_C28H36O10_2-Hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0~1,17~.0~4,16~.0~6,14~.0~8,12~]tricosa-6(14),7,12-trien-18-yl acetate	532.230847	1.81086	both	nihnp	pluskal_nih_15P_G3_id
WPKQVDYSPWCVGM-ZNDDOCHDSA-N	WPKQVDYSPWCVGM	COC1CC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O	CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	Cymarol	Cymarol;465-84-9;MFCD00869421;NCGC00385794-01;3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;4-((3S,5S,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-10-(hydroxymethyl)-13-methylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one;NCGC00385794-01_C30H46O9_(3beta,5beta)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide	550.314183	2.2267	negative	nihnp	pluskal_nih_15P_G3_id
RXOMDRQVYULRRU-UHFFFAOYSA-N	RXOMDRQVYULRRU	CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O	CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O	NCGC00385798-01	NCGC00385798-01;NCGC00385798-01_C31H43N7O6_	609.327482	-0.3808299999999915	both	nihnp	pluskal_nih_15P_G3_id
FZSKLHDEGWSLTB-ATYMOLOSSA-N	FZSKLHDEGWSLTB	C=C1C(=O)OC2CC3(C)CC(O)CC(C)C3=CC12	C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)C[C@H](C)C3=C[C@H]12	2alpha-Hydroxyalantolactone	2alpha-Hydroxyalantolactone;68776-45-4;2-Hydroxyalantolactone;(3aR,5S,7S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one;2Alpha-Hydroxyantolactone;CHEMBL486020;MEGxp0_001639;ACon1_001960;DTXSID50988485;CHEBI:190859;NCGC00179964-01;NCGC00179964-02;(3aR)-7alpha-Hydroxy-3-methylene-5beta,8abeta-dimethyl-3aalpha,5,6,7,8,8a,9,9aalpha-octahydronaphtho[2,3-b]furan-2(3H)-one;(3aR,5S,7S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[][1]benzouran-2-one;(3aR-(3aalpha,5beta,7alpha,8abeta,9aalpha))-3a,5,6,7,8,8a,9,9a-Octahydro-7-hydroxy-5,8a-dimethyl-3-methylenenaphtho(2,3-b)furan-2(3H)-one;7-Hydroxy-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one;Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-7-hydroxy-5,8a-dimethyl-3-methylene-, (3aR-(3aalpha,5beta,7alpha,8abeta,9aalpha))-;NCGC00179964-02_C15H20O3_(3aR,5S,7S,8aR,9aR)-7-Hydroxy-5,8a-dimethyl-3-methylene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one	248.141244	2.2114000000000003	missing	nihnp	pluskal_nih_15P_G4_id
PMMWVYKBDULGDG-MJTSSRLASA-N	PMMWVYKBDULGDG	C=C1CCCC2(C)CCC(=C(CO)C(=O)OC)CC12	C=C1CCC[C@]2(C)CC/C(=C(/CO)C(=O)OC)C[C@@H]12	MEGxp0_001589	MEGxp0_001589;CHEBI:181531;NCGC00385802-01;methyl (2E)-2-[(4aR,8aS)-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]-3-hydroxypropanoate;NCGC00385802-01_C16H24O3_Propanoic acid, 3-hydroxy-2-[(4aR,8aS)-octahydro-4a-methyl-8-methylene-2(1H)-naphthalenylidene]-, methyl ester, (2E)-	264.172545	2.994800000000001	missing	nihnp	pluskal_nih_15P_G4_id
CVISOHZWXIVDFN-SLQKEEQISA-N	CVISOHZWXIVDFN	C=C1C(=O)OC2C=C(CO)CCC=C(C=O)CC(O)C12	C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12	Urospermal A	Urospermal A;MEGxp0_001678;28400-14-8;NCGC00385803-01;NCGC00385803-01_C15H18O5_(3aR,4S,6E,10Z,11aR)-4-Hydroxy-10-(hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-6-carbaldehyde	278.115424	0.6729999999999998	negative	nihnp	pluskal_nih_15P_G4_id
BLUAFEHZUWYNDE-DFFGHCKCSA-N	BLUAFEHZUWYNDE	CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4	C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@]32OO4	(1R,5R,9R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one	(1R,5R,9R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12S,12aR)-;MEGxp0_001203;ACon0_000203;ACon1_002188;CHEBI:182445;NCGC00179742-01;NCGC00179742-02;NCGC00179742-02_C15H22O5_3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (5aS,6R,8aS,9R,12S,12aR)-	282.146724	2.3949000000000007	positive	nihnp	pluskal_nih_15P_G4_id
QCLOIXSOULWMON-GVNWTKAWSA-N	QCLOIXSOULWMON	C=C1C(=O)OC2C1C(OC(=O)C(=CC)COC(C)=O)C(O)C(C)=C1C(=O)C3OC3(C)C12	C=C1C(=O)O[C@@H]2C3C(=C(C)[C@@H](O)[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12)C(=O)[C@H]1O[C@@]31C	MEGxp0_001626	MEGxp0_001626;ACon0_000037;ACon1_000003;NCGC00168883-01;NCGC00168883-03;BRD-A61350010-001-01-8;NCGC00168883-03_C22H24O9_(3aS,4S,5R,7aS,8aS,8cS)-5-Hydroxy-6,8a-dimethyl-3-methylene-2,7-dioxo-2,3,3a,4,5,7,7a,8a,8b,8c-decahydrooxireno[2,3]azuleno[4,5-b]furan-4-yl (2E)-2-(acetoxymethyl)-2-butenoate	432.142032	0.5527999999999997	negative	nihnp	pluskal_nih_15P_G4_id
FVWJYYTZTCVBKE-ROUWMTJPSA-N	FVWJYYTZTCVBKE	C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12	C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	Betulin	"Betulin;473-98-3;Betulinol;Betuline;Trochol;Betulol;Lup-20(29)-ene-3b,28-diol;Betulinic alcohol;Lup-20(29)-ene-3beta,28-diol;(+)-betulin;Lup-20(30)-ene-3beta,28-diol;NSC 4644;NSC-4644;6W70HN7X7O;CHEBI:3086;(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol;(3beta)-lup-20(29)-ene-3,28-diol;Lup-20(29)-ene-3,28-diol, (3.beta.)-;(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol;(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;SR-05000002167;EINECS 207-475-5;lup-20(29)-ene-3 beta,28-diol;NSC4644;UNII-6W70HN7X7O;AI3-62999;NSC692218;Lup-20(29)-ene-3,28-diol, (3beta)-;Lup-20(29)-ene-3.beta.,28-diol;Lup-20(30)-ene-3.beta.,28-diol;Betulinol (obsol.);MFCD00016802;Betulin, 23;ORISTRACT BTL;CP BETULIN;BETULIN [INCI];Betulin, >=98%;BETULIN [MI];Prestwick3_000990;Betulinol (obsol pound(c);Betulin, analytical standard;BSPBio_001059;CHEMBL23236;SCHEMBL131739;BPBio1_001165;MEGxp0_001726;ACon1_000091;BDBM23207;DTXSID101019934;HMS2098E21;EX-A3354;HY-N0083;s4754;Lup-20(29)-ene-3 ,28-diol;AKOS005267212;Lup-20(29)-ene-3beta ,28-diol;Lup-20(30)-ene-3beta ,28-diol;CCG-208619;CS-6156;GS-3254;LMPR0106140005;NSC-692218;NCGC00168803-01;NCGC00168803-02;NCGC00168803-04;AB00513988;B0803;(3.beta.)-Lup-20(29)-ene-3,28-diol;C08618;Lup-20(29)-ene-3,28-diol, (3beta )-;A827211;Q419726;Q-100501;SR-05000002167-2;SR-05000002167-3;BRD-K64874225-001-01-3;(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3 a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol;""(3aS,5bR,9S,11aR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;Betulin"";7372-31-8;NCGC00168803-04_C30H50O2_Lup-20(29)-ene-3,28-diol, (3beta)-"	442.381081	6.997200000000009	missing	nihnp	pluskal_nih_15P_G4_id
KVWTUWYHUKDWNS-TXUYWMLKSA-N	KVWTUWYHUKDWNS	CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(CO)CC3)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	NCGC00385806-01	NCGC00385806-01;NCGC00385806-01_C53H84O24_beta-D-Galactopyranose, O-beta-D-xylopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-	1104.535254	-2.3330999999999844	both	nihnp	pluskal_nih_15P_G4_id
CLNPDDMTKIPNGZ-SCKRRUALSA-N	CLNPDDMTKIPNGZ	CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6C(O)CC5(C)C3(C)CC4)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O	ACon1_001553	ACon1_001553;NCGC00384880-02;BRD-A17579015-001-01-2;NCGC00384880-02_C57H92O27_alpha-L-Arabinopyranose, O-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-xylopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,5xi,6beta,9xi)-3-(beta-D-glucopyranosyloxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl]-	1208.582598	-4.350599999999985	both	nihnp	pluskal_nih_15P_G4_id
PJDABWGWSDUIAM-UHFFFAOYSA-N	PJDABWGWSDUIAM	C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21	C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21	CHEBI:182245	CHEBI:182245;NCGC00385809-01;4,6-dihydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde;4,6-dihydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzouran-9-carbaldehyde;NCGC00385809-01_C15H20O5_4,6-Dihydroxy-5a-methyl-3-methylene-2-oxododecahydronaphtho[1,2-b]furan-9-carbaldehyde	280.131074	0.4410999999999996	both	nihnp	pluskal_nih_15P_G5_id
DKVBYQAVNNRVNN-UHFFFAOYSA-N	DKVBYQAVNNRVNN	COc1c(CC=C(C)C)c(OC)c2cc(-c3c(O)cc(O)cc3)oc2c1	COc1c(CC=C(C)C)c(OC)c2cc(-c3c(O)cc(O)cc3)oc2c1	Gancaonin I	Gancaonin I;126716-36-7;6XTP69UV3S;4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol;CHEMBL3808735;4-(4,6-Dimethoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl)-benzene-1,3-diol;4-[4,6-Dimethoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl]-benzene-1,3-diol;UNII-6XTP69UV3S;SCHEMBL22704765;CHEBI:69099;DTXSID90155275;BDBM50539739;LMPK12160046;AKOS032949097;NCGC00385808-01;Q27137440;2-(3,4-Dihydroxyphenyl)-4,6-dimethoxy-5-prenylbenzofuran;4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)benzofuran-2-yl]benzene-1,3-diol;1,3-BENZENEDIOL, 4-(4,6-DIMETHOXY-5-(3-METHYL-2-BUTEN-1-YL)-2-BENZOFURANYL)-;4-(4,6-DIMETHOXY-5-(3-METHYL-2-BUTEN-1-YL)-2-BENZOFURANYL)-1,3-BENZENEDIOL;4-[4,6-Dimethoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9CI;4-[4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol;NCGC00385808-01_C21H22O5_4-[4,6-Dimethoxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzenediol	354.146724	2.32411	negative	nihnp	pluskal_nih_15P_G5_id
DHNUPRDARUHAJK-HGPVUJHPSA-N	DHNUPRDARUHAJK	COc1c(C(C)C)c(O)c(O)c2c1C(OC)C1OC(=O)C23CCCC(C)(C)C13	COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13	NCGC00385823-01	NCGC00385823-01;NCGC00385823-01_C22H30O6_(6beta)-11,12-Dihydroxy-7,14-dimethoxy-6,20-epoxyabieta-8,11,13-trien-20-one	390.204239	2.36904	negative	nihnp	pluskal_nih_15P_G5_id
IXWWTVSMMIIIFZ-QINSGFPZSA-N	IXWWTVSMMIIIFZ	CCC1CN2CCC3(C(=O)Nc4c3c(O)ccc4)C2CC1C(=COC)C(=O)OC	CCC1CN2CCC3(C(=O)Nc4c3c(O)ccc4)C2CC1/C(=C/OC)C(=O)OC	Mitrafoline	Mitrafoline;ACon1_002041;NCGC00179890-01;NCGC00179890-03;BRD-A25641286-001-01-2;NCGC00179890-03_C22H28N2O5_Methyl (16Z)-9-hydroxy-16-(methoxymethylene)-2-oxocorynoxan-17-oate	400.199822	1.50807	positive	nihnp	pluskal_nih_15P_G5_id
ZNYZPDGJGQZDPM-RGKUPXSSSA-N	ZNYZPDGJGQZDPM	CC1(C)C2CC=C(COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C1C2	CC1(C)[C@@H]2CC=C(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C2	NCGC00385822-01	NCGC00385822-01;NCGC00385822-01_C21H34O10_[(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside	446.215197	-1.7413999999999976	both	nihnp	pluskal_nih_15P_G5_id
AWDKYYYAAQQLEF-XRSPUIAPSA-N	AWDKYYYAAQQLEF	CC(C)=CCCC(C)=CCOC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O	CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	Geranyl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside	Geranyl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside;84534-32-7;beta-D-Glucopyranoside, (2E)-3,7-dimethyl-2,6-octadien-1-yl 6-O-alpha-L-arabinofuranosyl-;SCHEMBL8135508;DTXSID201217658;NCGC00385812-01;3,7-Dimethyl-2,6-octadienyl 6-O-(alpha-L-arabinofuranosyl)-beta-D-glucopyranoside;NCGC00385812-01_C21H36O10_(2E)-3,7-Dimethyl-2,6-octadien-1-yl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside	448.230847	-1.0410999999999984	missing	nihnp	pluskal_nih_15P_G5_id
ODQBQUXGRYBRTP-FWMZWJSFSA-N	ODQBQUXGRYBRTP	C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3CC21	C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21	Pumiloside	Pumiloside;126722-26-7;(1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione;MEGxp0_001994;ACon1_001104;CHEBI:80683;DTXSID401318337;NCGC00169672-02;BRD-K15525563-001-01-1;Q27149724;(3S)-4alpha-Ethenyl-3beta-(beta-D-glucopyranosyloxy)-4,4abeta,5,5aalpha,6,12-hexahydro-3H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-11,14-dione;NCGC00169672-02_C26H28N2O9_14H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-11,14(3H)-dione, 4-ethenyl-3-(beta-D-glucopyranosyloxy)-4,4a,5,5a,6,12-hexahydro-, (3S,4R,4aS,5aS)-	512.17948	0.1522500000000002	both	nihnp	pluskal_nih_15P_G5_id
UZIOUZHBUYLDHW-KIOKIGKZSA-N	UZIOUZHBUYLDHW	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC12C	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	Panaxoside RF	Panaxoside RF;CHEBI:182451;NCGC00347389-02;(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;NCGC00347389-02_C42H72O14_beta-D-Glucopyranoside, (3beta,6alpha,9xi,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-beta-D-glucopyranosyl-	800.492207	1.1198000000000037	both	nihnp	pluskal_nih_15P_G5_id
NETSQGRTUNRXEO-XUXIUFHCSA-N	NETSQGRTUNRXEO	C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12	C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	Dehydrocostus lactone	"Dehydrocostus lactone;477-43-0;dehydrocostuslactone;(-)-dehydrocostus lactone;Epiligulyl oxide;(-)-dehydrocostuslactone;CHEBI:244418;71TRF5K040;(3aS,6aR,9aR,9bS)-decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one;Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-;(3aS,6aR,9aR,9bS)-3,6,9-trimethylenedecahydroazuleno[4,5-b]furan-2(3H)-one;(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione;(3aS,6aR,9aR,9bS)-3,6,9-Trimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one;Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.))-;UNII-71TRF5K040;(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one;""(-)-Dehydrocostus lactone;Epiligulyl oxide"";(3as,6ar,9ar,9bs)-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3h)-one;Dehydrocostus-Lactone;CHEMBL88985;SCHEMBL699070;COSTUS LACTONE, DEHYDRO-;DTXSID80891554;HY-N0591;BDBM50370831;DEHYDROCOSTUS LACTONE, (-)-;MFCD00210277;s3615;AKOS015896789;CCG-208469;CS-3636;FD10128;Dehydrocostus lactone, >=98% (HPLC);NCGC00385838-01;(3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one;AC-34569;Dehydrocostus lactone, analytical standard;D5366;A14809;C09387;A872082;Q27105152;(3aR,6aS,9aS,9bR)-3,6,9-tris(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione;AZULENO(4,5-B)FURAN-2(3H)-ONE, DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS,6AR,9AR,9BS)-;Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))-;GUAIA-4(15),10(14),11(13)-TRIEN-12-OIC ACID, 6.ALPHA.-HYDROXY-, .GAMMA.-LACTONE;NCGC00385838-01_C15H18O2_Azuleno[4,5-b]furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS,6aR,9aR,9bS)-"	230.13068	3.0166000000000013	missing	nihnp	pluskal_nih_15P_G6_id
FKBUODICGDOIGB-UHFFFAOYSA-N	FKBUODICGDOIGB	C=C1C(=O)OC2C1CCC1(C)C(O)CCC(=C)C21	C=C1C(=O)OC2C1CCC1(C)C(O)CCC(=C)C21	6-hydroxy-5a-methyl-3,9-dimethylidenedecahydronaphtho[1,2-b]furan-2(3h)-one	6-hydroxy-5a-methyl-3,9-dimethylidenedecahydronaphtho[1,2-b]furan-2(3h)-one;29424-04-2;NSC-155623;SESQUITERPENE LACTONE CP-2;DTXSID80950973;CHEBI:182854;NSC155623;NSC323249;NSC-323249;NCGC00385837-01;DS-002679;Naphtho[1,2-b]furan-2(3h)-one,decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-;6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzouran-2-one;NCGC00385837-01_C15H20O3_6-Hydroxy-5a-methyl-3,9-bis(methylene)decahydronaphtho[1,2-b]furan-2(3H)-one	248.141244	2.2114000000000003	missing	nihnp	pluskal_nih_15P_G6_id
QKYLNUXCPSRUNA-YZENIEGJSA-N	QKYLNUXCPSRUNA	CC1=C2CC3(C)C(C)CCCC3CC2(O)OC1=O	CC1=C2C[C@@]3(C)[C@@H](CCC[C@@H]3C)C[C@@]2(O)OC1=O	(4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one	(4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one;MEGxp0_000221;ACon0_000316;ACon1_000489;CHEBI:181835;NCGC00169029-01;NCGC00169029-02;BRD-K30062423-001-01-6;(4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-2-one;NCGC00169029-02_C15H22O3_Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aR,5S,8aS,9aR)-	250.156895	2.784600000000001	missing	nihnp	pluskal_nih_15P_G6_id
FLXYFXDZJHWWGW-MUGRSDNVSA-N	FLXYFXDZJHWWGW	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O)C1O	C=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	linalool glucoside	linalool glucoside;Linalyl beta-glucoside;linalyl beta-d-glucopyranoside;SCHEMBL3499845;DTXSID301315823;NCGC00385840-01;82928-12-9;NCGC00385840-01_C16H28O6_beta-D-Glucopyranoside, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl	316.188589	0.4939999999999998	negative	nihnp	pluskal_nih_15P_G6_id
DXIYOCNHJLPWQM-JXPYDTCBSA-N	DXIYOCNHJLPWQM	CC1=CC(=O)CC(C)(CO)C1(O)C=CC(C)OC1OC(CO)C(O)C(O)C1O	CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CHEBI:181631	CHEBI:181631;NCGC00385830-01;4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one;NCGC00385830-01_C19H30O9_2-Cyclohexen-1-one, 4-[(1E)-3-(beta-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-	402.188983	-1.6035999999999984	both	nihnp	pluskal_nih_15P_G6_id
IZODPOCIKVLNIL-MNMYWMKCSA-N	IZODPOCIKVLNIL	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)OC(OC)CC12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C	CHEBI:182038	CHEBI:182038;NCGC00385752-02;Methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate;NCGC00385752-02_C18H28O11_1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-3-methoxy-1-methyl-, methyl ester, (1R,4aS,8S,8aS)-	420.163162	-1.7701999999999969	both	nihnp	pluskal_nih_15P_G6_id
YLHQFGOOMKJFLP-UHFFFAOYSA-N	YLHQFGOOMKJFLP	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1(C)O	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1(C)O	SCHEMBL22853928	SCHEMBL22853928;NCGC00385826-01;NCGC00385826-01_C30H48O5_Urs-12-en-28-oic acid, 3,19,23-trihydroxy-	488.350175	5.176800000000006	missing	nihnp	pluskal_nih_15P_G6_id
RROGHRHLBLVQSG-HGSPITOSSA-N	RROGHRHLBLVQSG	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1	CHEBI:181872	CHEBI:181872;NCGC00347737-02;(4aS,6aS,6bR,9R,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;NCGC00347737-02_C41H66O13_Olean-12-en-28-oic acid, 3-[(2-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-, (5xi,9xi)-	766.450342	2.493500000000002	both	nihnp	pluskal_nih_15P_G6_id
MHLHEINWUCSPTL-UHFFFAOYSA-N	MHLHEINWUCSPTL	O=C(O)CC1(O)C(=O)Nc2ccccc21	O=C(O)CC1(O)C(=O)Nc2ccccc21	1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo-	1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo-;57061-17-3;2-(3-Hydroxy-2-oxoindolin-3-yl)-acetic acid;2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetic Acid;SCHEMBL1460831;DTXSID50440735;CHEBI:181565;3-hydroxy-2-oxindole-3-acetic acid;HY-N10668;NCGC00385842-01;3-Hydroxy-2-oxo-1H-indole-3-acetic acid;CS-0634291;NCGC00385842-01_C10H9NO4_(3-Hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid	207.053158	-0.1343200000000002	negative	nihnp	pluskal_nih_15P_G7_id
WNLDVGWQXMRYIC-JVIGXAJISA-N	WNLDVGWQXMRYIC	CC1(CO)CCCC2(C)C3=C(CCC12)COC3	C[C@]1(CO)CCC[C@]2(C)C3=C(CCC12)COC3	CHEBI:181290	CHEBI:181290;NCGC00385845-01;NCGC00385845-01_C15H24O2_;[(6S,9aS)-6,9a-dimethyl-1,3,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-yl]methanol;[(6S,9aS)-6,9a-dimethyl-1,3,4,5,5a,7,8,9-octahydrobenzo[e][2]benzouran-6-yl]methanol	236.17763	2.9120000000000017	missing	nihnp	pluskal_nih_15P_G7_id
LKKDASYGWYYFIK-UHFFFAOYSA-N	LKKDASYGWYYFIK	CC(C)(O)C1CCC2(C)CCCC(C)(O)C2C1	CC(C)(O)C1CCC2(C)CCCC(C)(O)C2C1	Cryptomeridiol	Cryptomeridiol;Pterodondiol;7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol;60132-35-6;7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol;TERPENE-3197-10;DTXSID20874760;CHEBI:190661;NCGC00385844-01;NCGC00385844-01_C15H28O2_7-(2-Hydroxy-2-propanyl)-1,4a-dimethyldecahydro-1-naphthalenol	240.20893	3.1148000000000016	missing	nihnp	pluskal_nih_15P_G7_id
RZEQCWOSRBVTLN-UHFFFAOYSA-N	RZEQCWOSRBVTLN	COc1cc(-c2cc(O)ccc2)cc2c1OCO2	COc1cc(-c2cc(O)ccc2)cc2c1OCO2	136051-64-4	136051-64-4;3-(7-Methoxy-1,3-benzodioxol-5-yl)phenol;3'-Hydroxy-5-methoxy-3,4-methylenedioxybiphenyl;Phenol,3-(7-methoxy-1,3-benzodioxol-5-yl)-;3/'-Hydroxy-5-methoxy-3,4-methylenedioxybiphenyl;3'-Hmmdb;DTXSID10159639;NCGC00385846-01;3'-Hydroxy-3-methoxy-4,5-methylenedioxybiphenyl;Phenol, 3-(7-methoxy-1,3-benzodioxol-5-yl)-;NCGC00385846-01_C14H12O4_Phenol, 3-(7-methoxy-1,3-benzodioxol-5-yl)-	244.073559	0.5668399999999998	missing	nihnp	pluskal_nih_15P_G7_id
AGIQIKMGJVLKMA-NLRWUALESA-N	AGIQIKMGJVLKMA	C=C1C(=O)OC2CC3(C)C(CCC(C)=O)C3CC12	C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@@H]3C[C@H]12	Carabrone	Carabrone;1748-81-8;Carabron;(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one;CCRIS 1880;grandicin;2H-Cyclopropa(f)benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-;MEGxp0_001642;CHEMBL3315226;ACon0_000363;DTXSID90938585;HY-N5020;AKOS015998610;NCGC00385841-01;AC-34820;MS-23515;CS-0032087;A881657;5a-Methyl-3-methylidene-5-(3-oxobutyl)octahydro-2H-cyclopropa[f][1]benzofuran-2-one;(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-4-(3-oxobutyl)-8-oxatricyclo[5.3.0.0?,?]decan-9-one;(3aR,4aS,5S,5aR,6aR)-5a-Methyl-3-methylene-5-(3-oxobutyl)octahydro-2H-cyclopropa[f]benzofuran-2-one;NCGC00385841-01_C15H20O3_2H-Cyclopropa[f]benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-, (3aR,4aS,5S,5aR,6aR)-	248.141244	2.4995000000000003	missing	nihnp	pluskal_nih_15P_G7_id
IXQJBPRUTQTCMW-UHFFFAOYSA-N	IXQJBPRUTQTCMW	CC1=CC(=O)C(=C(C)C)CC2C(C)(O)CCC12O	CC1=CC(=O)C(=C(C)C)CC2C(C)(O)CCC12O	NCGC00385849-01	NCGC00385849-01;NCGC00385849-01_C15H22O3_3,8a-Dihydroxy-5-isopropylidene-3,8-dimethyl-2,3,3a,4,5,8a-hexahydro-6(1H)-azulenone	250.156895	2.134000000000001	positive	nihnp	pluskal_nih_15P_G7_id
FTYZUGZNDHQHFV-UHFFFAOYSA-N	FTYZUGZNDHQHFV	NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O	NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O	CHEBI:181495	CHEBI:181495;NCGC00385854-01;5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanoic acid;NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine	293.137556	0.1922900000000002	both	nihnp	pluskal_nih_15P_G7_id
HONLKDDLTAZVQV-UHFFFAOYSA-N	HONLKDDLTAZVQV	CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2	CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2	14-Isoeburnamine	14-Isoeburnamine;DTXSID30864910;14,15-Dihydroeburnamenin-14-ol;14,15-Dihydroeburnamenin-14-ol #;NCGC00385848-01;Eburnamenin-14-ol, 14,15-dihydro-, (14.beta.)-;NCGC00385848-01_C19H24N2O_(3alpha,14alpha,16alpha)-14,15-Dihydroeburnamenin-14-ol	296.188863	3.087460000000002	positive	nihnp	pluskal_nih_15P_G7_id
RHBOHEXDGUVIIY-UHFFFAOYSA-N	RHBOHEXDGUVIIY	CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O	CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O	3-hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one	3-hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one;CHEBI:181707;3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one;NCGC00385860-01;NCGC00385860-01_C15H22O2_3-Hydroxy-5-isopropylidene-3,8-dimethyl-2,3,3a,4,5,8a-hexahydro-6(1H)-azulenone	234.16198	3.019100000000002	positive	nihnp	pluskal_nih_15P_G8_id
IWQURBSTAIRNAE-CVSAEHQPSA-N	IWQURBSTAIRNAE	CC(C)C1=CC2C(CCC2(C)O)C(C)(O)CC1	CC(C)C1=CC2C(CC[C@]2(C)O)[C@](C)(O)CC1	CHEMBL105540	CHEMBL105540;NCGC00385862-01;NCGC00385862-01_C15H26O2_(1S,4R)-7-Isopropyl-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-1,4-azulenediol	238.19328	2.8908000000000014	missing	nihnp	pluskal_nih_15P_G8_id
ORUMCUXABQCFEG-UHFFFAOYSA-N	ORUMCUXABQCFEG	CC(C)(O)C1CCC2(C)C3C(O)C4C(C13)C42CO	CC(C)(O)C1CCC2(C)C3C(O)C4C(C13)C42CO	CHEBI:181756	CHEBI:181756;NCGC00385861-01;2-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-1-methyltetracyclo[4.4.0.02,4.03,7]decan-5-ol;NCGC00385861-01_C15H24O3_1,2,4-Metheno-1H-indene-1,5-dimethanol, octahydro-3-hydroxy-alpha~5~,alpha~5~,7a-trimethyl-	252.172545	1.0188	positive	nihnp	pluskal_nih_15P_G8_id
SEYJJRRZTHFAPX-UHFFFAOYSA-N	SEYJJRRZTHFAPX	CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O	CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O	Blennin B	Blennin B;Azuleno[5,6-c]furan-1(3H)-one, 4,4a,5,6,7,9-hexahydro-3,4-dihydroxy-6,6,8-trimethyl-;62824-37-7;CHEBI:174482;DTXSID201129201;NCGC00385865-01;1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]uran-3-one;3,4-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,9H-azuleno[5,6-c]furan-1-one;3,4-Dihydroxy-6,6,8-trimethyl-4,4a,5,6,7,9-hexahydroazuleno[5,6-c]furan-1(3H)-one #;NCGC00385865-01_C15H20O4_Azuleno[5,6-c]furan-1(3H)-one, 4,4a,5,6,7,9-hexahydro-3,4-dihydroxy-6,6,8-trimethyl-	264.136159	1.6754999999999998	negative	nihnp	pluskal_nih_15P_G8_id
IADWMRZHOGHTMQ-UHFFFAOYSA-N	IADWMRZHOGHTMQ	COC(=O)c1c(-c2ccc[nH]2)c2ccccc2c(=O)[nH]1	COC(=O)c1c(-c2ccc[nH]2)c2ccccc2c(=O)[nH]1	methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate	methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate;920020-07-1;NCGC00385864-01_C15H12N2O3_3-Isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-4-(1H-pyrrol-2-yl)-, methyl ester;DTXSID801346186;NCGC00385864-01	268.084792	2.34654	both	nihnp	pluskal_nih_15P_G8_id
NESRXFGQJARQNM-UHFFFAOYSA-N	NESRXFGQJARQNM	COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C	COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C	OVALICINE SUBST.	OVALICINE SUBST.;Ovalicin;NSC141538;MLS002920529;Graphinone;19683-98-8;4-Hydroxy-5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;Antibiotic SL 1846;Antibiotic FR 125756;SCHEMBL3857964;CHEMBL1978199;CHEBI:181086;NSC-141538;SL 1846;NCGC00385977-01;8-hydroxy-7-methoxy-8-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-2-oxaspiro[2.5]octan-6-one;NCI60_000907;SMR001798118;FR 125756;4-hydroxy-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;NCGC00385977-01_C16H24O5_4-Hydroxy-5-methoxy-4-[2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]octan-6-one	296.162374	1.3782	positive	nihnp	pluskal_nih_15P_G8_id
JYFOSWJYZIVJPO-UHFFFAOYSA-N	JYFOSWJYZIVJPO	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C(=O)O)c1	COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C(=O)O)c1	VANILLIC ACID 4-BETA-D-GLUCOSIDE	VANILLIC ACID 4-BETA-D-GLUCOSIDE;CHEBI:167540;NCGC00385868-01;3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid;NCGC00385868-01_C14H18O9_4-(Hexopyranosyloxy)-3-methoxybenzoic acid	330.095082	-2.407429999999998	negative	nihnp	pluskal_nih_15P_G8_id
PWXPWSCNXVCOCA-UHFFFAOYSA-N	PWXPWSCNXVCOCA	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O	Ilexhainanoside D	Ilexhainanoside D;1137648-52-2;NCGC00385859-01;FT-0775334;NCGC00385859-01_C36H56O11_Hexopyranose, 1-O-(3,19,23-trihydroxy-23,28-dioxoolean-12-en-28-yl)-	664.382263	2.527599999999999	both	nihnp	pluskal_nih_15P_G8_id
VZJHQHUOVIDRCF-UHFFFAOYSA-N	VZJHQHUOVIDRCF	CC1(C)CCCC2(C)C(CO)C3CCC2C31	CC1(C)CCCC2(C)C(CO)C3CCC2C31	3-Isolongifolol	3-Isolongifolol;1139-17-9;Longi-.beta.-camphenyl alcohol;MEGxp0_001889;SCHEMBL10784534;ACon1_002313;CHEBI:182681;NCGC00169963-01;NCGC00169963-02;(3,3,7-Trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methanol;(4,8,8-Trimethyldecahydro-1,4-methanoazulen-9-yl)methanol #;{3,3,7-trimethyltricyclo[5.4.0.0?,?]undecan-8-yl}methanol;1,4-Methanoazulene-9-methanol, decahydro-4,8,8-trimethyl-, [1S-(1.alpha.,3a.beta.,4.alpha.,8a.beta.,9R*)]-;NCGC00169963-02_C15H26O_(3,3,7-Trimethyltricyclo[5.4.0.0~2,9~]undec-8-yl)methanol	222.198365	3.4673000000000025	missing	nihnp	pluskal_nih_15P_G9_id
GVUHIWDAWNDBKR-RLLAQXBXSA-N	GVUHIWDAWNDBKR	C=C1CCC=C(CO)C(=O)CC2C1CC2(C)C	C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1CC2(C)C	(1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one	(1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one;CHEBI:181500;NCGC00385875-01;NCGC00385875-01_C15H22O2_(1R,4Z,9S)-4-(Hydroxymethyl)-11,11-dimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-one	234.16198	2.8766000000000016	missing	nihnp	pluskal_nih_15P_G9_id
KDHNUTVJWLXEHG-UHFFFAOYSA-N	KDHNUTVJWLXEHG	COc1c2OC(C)(C)C=Cc2c(OC)c(C(C)=O)c1	COc1c2OC(C)(C)C=Cc2c(OC)c(C(C)=O)c1	62458-48-4	62458-48-4;1-(5,8-DIMETHOXY-2,2-DIMETHYLCHROMEN-6-YL)ETHANONE;1-(5,8-Dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethan-1-one;Ethanone, 1-(5,8-dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-;MEGxp0_001734;DTXSID70636032;CHEBI:181061;NCGC00385874-01;NCGC00385874-01_C15H18O4_Ethanone, 1-(5,8-dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-	262.120509	1.5939499999999998	positive	nihnp	pluskal_nih_15P_G9_id
KNEQPJSDSYNUHP-SOFGYWHQSA-N	KNEQPJSDSYNUHP	C=C1CC2OC(=O)C(=C)C2C(O)C=C(C)CCC1O	C=C1CC2OC(=O)C(=C)C2C(O)/C=C(\C)CCC1O	NCGC00385872-01	NCGC00385872-01;3H-Cyclodeca[b]furan-2-one, 4,9-dihydroxy-6-methyl-3,10-dimethylene-3a,4,7,8,9,10,11,11a-octahydro-;NCGC00385872-01_C15H20O4_(5E)-4,9-Dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one	264.136159	1.4923999999999995	negative	nihnp	pluskal_nih_15P_G9_id
VXHVLJHZFYIFJE-UHFFFAOYSA-N	VXHVLJHZFYIFJE	CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O	CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O	ISOLACTARORUFIN	ISOLACTARORUFIN;62024-77-5;2,8-Dihydroxy-5,5,8-trimethyl-11-oxatetracyclo[7.3.1.01,9.03,7]tridecan-10-one;NSC312034;DTXSID80977564;NSC-312034;NCGC00385871-01;4,8-Dihydroxy-6,6,8-trimethylhexahydro-1H,3H,4H-3a,8a-methanoindeno[5,6-c]furan-1-one;NCGC00385871-01_C15H22O4_2,8-Dihydroxy-5,5,8-trimethyl-11-oxatetracyclo[7.3.1.0~1,9~.0~3,7~]tridecan-10-one	266.151809	1.0976	both	nihnp	pluskal_nih_15P_G9_id
PFEDOONBTJJKHZ-UHFFFAOYSA-N	PFEDOONBTJJKHZ	C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1	C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1	NCGC00385873-01	NCGC00385873-01;NCGC00385873-01_C15H22O4_	266.151809	2.775300000000001	both	nihnp	pluskal_nih_15P_G9_id
BFCZPWYLRHFBNO-DTJAAUDXSA-N	BFCZPWYLRHFBNO	CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O	CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Pantoyl lactone glucoside	Pantoyl lactone glucoside;CHEBI:181832;NCGC00385877-01;(R)-(-)-Pantoyllactone beta-D-glucopyranoside, >=80% (NMR);(3R)-4,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one;NCGC00385877-01_C12H20O8_(3R)-4,4-Dimethyl-2-oxotetrahydro-3-furanyl beta-D-glucopyranoside	292.115818	-2.2454999999999976	both	nihnp	pluskal_nih_15P_G9_id
YLWAQARRNQVEHD-UHFFFAOYSA-N	YLWAQARRNQVEHD	COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5	COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5	Tazettine	Tazettine;Tazetine;Tazettin;Ungernin;Sekisanin;Sekisanine;507-79-9;NSC 115495;NSC 652297;18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol;NSC652297;NSC-115495;NSC-652297;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, (3S,4aS,6aS,13bS)-;NSC115495;NCGC00385876-01;NCGC00385876-01_C18H21NO5_Tazettine;8H-[1,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-;[3S-(3.alpha.,4a.alpha.,6a.beta.,13bR*)]-4,4a,5,6-Tetrahydro-3-methoxy-5-methyl-8H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, [3S-(3.alpha.,4a.alpha.,6a.beta.,13bR*)]-;8H-[1,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, [3S-(3.alpha.,4a.alpha.,6a.beta.,13bR*)]-	331.141973	0.12656	positive	nihnp	pluskal_nih_15P_G9_id
PXOYOCNNSUAQNS-AGNJHWRGSA-N	PXOYOCNNSUAQNS	C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12	C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12	Alantolactone	"Alantolactone;helenine;546-43-0;helenin;Eupatal;Alant camphor;Inula camphor;Elecampane camphor;CHEBI:2540;AI3-31147;NSC93131;M7GSN5Q1M6;CHEMBL136356;NSC-93131;(3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylene-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one;(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one;Alantic anhydride;EINECS 208-899-3;NSC 93131;UNII-M7GSN5Q1M6;NSC 302289;Alantcamphor;Spectrum_000297;""(+)-Alantolactone; Alant camphor; Inula camphor"";Spectrum2_000297;Spectrum3_001358;Spectrum4_001772;Spectrum5_000383;ALANTOLACTONE [MI];Epitope ID:119691;BSPBio_003175;KBioGR_002284;KBioSS_000777;SPECTRUM310010;SCHEMBL155169;SPBio_000234;KBio2_000777;KBio2_003345;KBio2_005913;KBio3_002395;DTXSID90877864;Alantolactone, >=98% (HPLC);HY-N0038;BDBM50096873;CCG-39639;MFCD00274568;s8318;4alphaH-Eudesma-5,11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone;AKOS015906135;CS-3595;LMPR0103190013;SDCCGMLS-0066583.P001;NCGC00178225-01;NCGC00178225-02;NCGC00178225-05;(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one;(3AR-(3aalpha,5beta,8abeta,9aalpha))-3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho(2,3-b)furan-2(3H)-one;AC-31414;BS-17042;Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3a alpha,5beta,8a beta,9a alpha))-;NCI60_042073;C09289;Q21099633;4.alpha.H-Eudesma-5, 8.beta.-hydroxy-, .gamma.-lactone;8.BETA.-HYDROXY-4.ALPHA.H-EUDESM-5-EN-12-OIC ACID .GAMMA.-LACTONE;(3aR,5S,8aR,9aR)-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one;[3aR-(3a alpha,5 beta,8a beta,9a alpha)]-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one;Naphtho[2, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, [3aR-(3a.alpha.,5.beta.,8a.beta.,9a.alpha.)]-;Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)-;Naphtho[2,3-b]furan-2(3H)-one,3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-,(3aR,5S,8aR,9aR)-;NCGC00178225-05_C15H20O2_Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)-"	232.14633	3.2406000000000024	missing	nihnp	pluskal_nih_15P_G10_id
CJMRDWKLOVHYSM-UHFFFAOYSA-N	CJMRDWKLOVHYSM	CC1(C)CC2C(O)c3cocc3CC(C)(O)C2C1	CC1(C)CC2C(O)c3cocc3CC(C)(O)C2C1	NCGC00385890-01	NCGC00385890-01;NCGC00385890-01_C15H22O3_Azuleno[5,6-c]furan-4,8-diol, 4,4a,5,6,7,7a,8,9-octahydro-6,6,8-trimethyl-	250.156895	2.563080000000001	missing	nihnp	pluskal_nih_15P_G10_id
JYNGEEVMOBHTOS-UHFFFAOYSA-N	JYNGEEVMOBHTOS	C=C1CCCC2(C)CC3(OC)OC(=O)C(C)=C3CC12	C=C1CCCC2(C)CC3(OC)OC(=O)C(C)=C3CC12	193694-24-5	193694-24-5;NCGC00385880-01;NCGC00385880-01_C16H22O3_9a-Methoxy-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one	262.156895	3.3588000000000022	missing	nihnp	pluskal_nih_15P_G10_id
LEYGRBGYJYVHJL-YTUTVLINSA-N	LEYGRBGYJYVHJL	CCC1C(=O)OC23C=CC4C(C(=O)OC)=COC(OC12)C43	CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43	NCGC00385878-01	NCGC00385878-01;NCGC00385878-01_C15H16O6_2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylic acid, 3-ethyl-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, (3S,3aS,4aR,7aS,9aS,9bS)-	292.094688	0.9224	missing	nihnp	pluskal_nih_15P_G10_id
XSSDYIMYZONMBL-UHFFFAOYSA-N	XSSDYIMYZONMBL	O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	4-Hydroxybenzoic acid glucoside	4-Hydroxybenzoic acid glucoside;NCGC00385891-01;NCGC00385891-01_C13H16O8_Benzoic acid, 4-(hexopyranosyloxy)-	300.084517	-1.9536199999999992	negative	nihnp	pluskal_nih_15P_G10_id
GTIFKCGLBKITLG-UHFFFAOYSA-N	GTIFKCGLBKITLG	C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCO	C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCO	NCGC00385896-01	NCGC00385896-01;NCGC00385896-01_C20H34O2_2(1H)-Naphthalenone, octahydro-8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylene-	306.25588	4.762900000000005	missing	nihnp	pluskal_nih_15P_G10_id
QKUFZFLZBUSEHN-CZLJMHDISA-N	QKUFZFLZBUSEHN	C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(O)C12	C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12	Inulicin	Inulicin;33627-41-7;1-O-Acetylbritannilactone;Britannilactone 1-O-acetate;681457-46-5;CHEMBL3596684;DTXSID90904841;HY-N0896;MFCD30207877;CS-3742;BRN 1292533;NCGC00385881-01;MS-24472;1-O-Acetylbritannilactone1-O-Acetylbritannilactone;5-18-03-00024 (Beilstein Handbook Reference);(3aS)-4alpha-Hydroxy-5-[(S)-4-acetoxy-1-methylbutyl]-3-methylene-6-methyl-3aalpha,4,7,7aalpha-tetrahydrobenzofuran-2(3H)-one;2H-Cyclohepta(b)furan-2-one, 3,3a,4,5,8,8a-hexahydro-4-hydroxy-6-(3-hydroxypropyl)-5,7-dimethyl-3-methylene-, 6-acetate, (+)-;NCGC00385881-01_C17H24O5_2(3H)-Benzofuranone, 5-[(1S)-4-(acetyloxy)-1-methylbutyl]-3a,4,7,7a-tetrahydro-4-hydroxy-6-methyl-3-methylene-, (3aS,4S,7aR)-	308.162374	2.1447000000000003	positive	nihnp	pluskal_nih_15P_G10_id
IBLFDTIZHJLTIF-UHFFFAOYSA-N	IBLFDTIZHJLTIF	COc1ccc(C(OC2OC(CO)C(O)C(O)C2O)C(C)O)cc1	COc1ccc(C(OC2OC(CO)C(O)C(O)C2O)C(C)O)cc1	2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(-)-erythro-Anethole glycol 1-glucoside;217973-33-6;CHEBI:172567;NCGC00385893-01;NCGC00385893-01_C16H24O8_Hexopyranoside, 2-hydroxy-1-(4-methoxyphenyl)propyl	344.147118	-1.5835199999999992	both	nihnp	pluskal_nih_15P_G10_id
AZKVWQKMDGGDSV-BCMRRPTOSA-N	AZKVWQKMDGGDSV	COC(=O)C1=COC(O)C2C(CO)=CCC12	COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12	Genipin	Genipin;6902-77-8;(+)-Genipin;CHEBI:5298;A3V2NE52YG;ST080860;methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;C09780;(1R,4aS,7aS)-methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate;AC1L9CSN;UNII-A3V2NE52YG;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A,5,7A-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1R,4AS,7AS)-;Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, (1R,4aS,7aS)-;MFCD00888600;SureCN34249;SCHEMBL34249;MLS006010198;CHEMBL459016;DTXSID30894999;HMS3261H13;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A,5,7A-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1R-(1.ALPHA.,4A.ALPHA.,7A.ALPHA.))-;CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A.ALPHA.,5,7A.ALPHA.-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER;EX-A4263;Tox21_500516;AM1140;BDBM50565452;Genipin, >=98% (HPLC), powder;s2412;AKOS015851487;AC-8847;BCP9000722;CCG-221820;CS-1096;LP00516;SDCCGSBI-0633724.P001;NCGC00186010-01;NCGC00186010-03;NCGC00186010-10;NCGC00261201-01;AS-18947;HY-17389;Methyl (1S,2R,6S)-2-Hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate;SMR001456266;G0458;AB01566854_01;EN300-7409283;A836320;J-521411;Q1463401;BRD-K28824103-001-04-4;Genipin is known as an aglycone dervied from Geniposide.;Z2044761865;(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester;(1R,4aS,7aS)-1-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-4-carboxylic acid methyl ester;1202641-87-9;Cyclopenta(c)pyran-4-carboxylic acid, 1,4a-alpha,5,7a-alpha-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester;Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methylester, (1R,4aS,7aS)-;NCGC00186010-03_C11H14O5_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, (1R,4aS,7aS)-	226.084124	-0.0532999999999999	missing	nihnp	pluskal_nih_15P_G11_id
KCLMUIFNZXEZFL-SNAWJCMRSA-N	KCLMUIFNZXEZFL	CC(O)C=CC1(O)C2(C)COC1(C)CC(O)C2	CC(O)/C=C/C1(O)C2(C)COC1(C)CC(O)C2	CHEBI:181692	CHEBI:181692;NCGC00385897-01;8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol;NCGC00385897-01_C13H22O4_6-Oxabicyclo[3.2.1]octane-3,8-diol, 8-[(1E)-3-hydroxy-1-buten-1-yl]-1,5-dimethyl-	242.151809	0.6044	missing	nihnp	pluskal_nih_15P_G11_id
DYBGVZNCIXACSP-XZOKFZFXSA-N	DYBGVZNCIXACSP	C=C1C(=O)OC2CC(C)C3=CC(=O)C(O)C3(C)CC12	C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](O)[C@@]3(C)C[C@H]12	CHEBI:182460	CHEBI:182460;NCGC00385909-01;(3aR,5S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,8,9,9a-hexahydroazuleno[6,5-b]furan-2,7-dione;(3aR,5S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,8,9,9a-hexahydroazuleno[6,5-b]uran-2,7-dione;NCGC00385909-01_C15H18O4_(3aR,4aS,5R,8S,9aR)-5-Hydroxy-4a,8-dimethyl-3-methylene-3a,4a,5,8,9,9a-hexahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione	262.120509	1.3904	positive	nihnp	pluskal_nih_15P_G11_id
ZONXEWIGPLHXNT-ULEBWITMSA-N	ZONXEWIGPLHXNT	C=C(C(=O)O)C1CC2(C)C(=O)CCC23OC1CC3C	C=C(C(=O)O)[C@H]1C[C@]2(C)C(=O)CC[C@]23O[C@H]1C[C@@H]3C	Ambrosic acid	Ambrosic acid;CHEMBL4473325;CHEBI:182484;NCGC00385910-01;2-[(1R,5S,7R,8S,10S)-5,10-dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid;NCGC00385910-01_C15H20O4_1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-alpha-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)-	264.136159	2.1801000000000004	positive	nihnp	pluskal_nih_15P_G11_id
KGTUUJMNKKRNKR-VYDXJSESSA-N	KGTUUJMNKKRNKR	C=C(C)C1CCC(C)(O)C(OC(=O)c2ccccc2)C1	C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](OC(=O)c2ccccc2)C1	[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] benzoate	[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] benzoate;MEGxp0_001747;ACon0_000329;ACon1_000300;CHEBI:182265;NCGC00180697-01;NCGC00180697-02;NCGC00180697-02_C17H22O3_1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-, 2-benzoate, (1S,2S,4R)-	274.156895	3.2844900000000017	missing	nihnp	pluskal_nih_15P_G11_id
NEIIKBWBBCJSQU-JNTDTDGQSA-N	NEIIKBWBBCJSQU	CC(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C	CC(=O)OC1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C	NCGC00385908-01	NCGC00385908-01;[(1R,3aR,5R,5aR,8aR,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate;NCGC00385908-01_C17H22O5_(3R,3aR,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate	306.146724	1.897	missing	nihnp	pluskal_nih_15P_G11_id
SXOVHHHRXOYVGV-UHFFFAOYSA-N	SXOVHHHRXOYVGV	CC1=CC(=O)C2C(C)(C)CCCC2(C)C12CCC1(COC(=O)C1)O2	CC1=CC(=O)C2C(C)(C)CCCC2(C)C12CCC1(COC(=O)C1)O2	NCGC00385906-01	NCGC00385906-01;2,5,5,8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4,5''-dione;NCGC00385906-01_C20H28O4_2'',5'',5'',8a''-Tetramethyl-3',4',4a'',5'',6'',7'',8'',8a''-octahydro-4''H-dispiro[furan-3,2'-furan-5',1''-naphthalene]-4'',5(4H)-dione	332.198759	3.582900000000002	missing	nihnp	pluskal_nih_15P_G11_id
HPQKNJHVWUWAOR-UHFFFAOYSA-N	HPQKNJHVWUWAOR	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CC(=O)O	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CC(=O)O	Dihydroagathic acid	Dihydroagathic acid;MERCUSICACID;Pinifolic acid methyl ester;41787-69-3;1412-99-3;NCGC00385898-01;5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid;5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid #;5-(4-carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid;NCGC00385898-01_C20H32O4_1-Naphthalenepentanoic acid, 5-carboxydecahydro-beta,5,8a-trimethyl-2-methylene-	336.23006	4.740900000000004	negative	nihnp	pluskal_nih_15P_G11_id
IJGMVUXEZUEDJR-RTWAVKEYSA-N	IJGMVUXEZUEDJR	C=C1C2CCC(C(=O)O)C23CCC(C3)C1(C)C	C=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CC[C@H](C3)C1(C)C	Zizanoic acid	Zizanoic acid;16203-25-1;Khusenic acid;(1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid;6W12127I74;(3S-(3alpha,3aalpha,6alpha,8aalpha))-Octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid;[3S-(3alpha,3aalpha,6alpha,8aalpha)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-car;1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-;(+)-Zizanoic acid;UNII-6W12127I74;1H-3a.alpha.,6-Methanoazulene-3-carboxylic acid, 2,3.beta.,4,5,6.beta.,7,8,8a.alpha.-octahydro-7,7-dimethyl-8-methylene-;EINECS 240-332-5;MEGxp0_001824;SCHEMBL16982358;ACon0_000543;ACon1_002030;7,7-dimethyl-8-methylideneoctahydro-1h-3a,6-methanoazulene-3-carboxylic acid;CHEBI:181165;(3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid;1H-3A,6-METHANOAZULENE-3-CARBOXYLIC ACID, OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-, (3S-(3.ALPHA.,3A.ALPHA.,6.ALPHA.,8A.ALPHA.))-;NCGC00179899-01;NCGC00179899-02;J14.140B;BRD-K27523296-001-01-6;Q27265607;1H-3A,6-METHANOAZULENE-3-CARBOXYLIC ACID, OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-;7,7-DIMETHYL-6-METHYLENETRICYCLO(6.2.1.0(SUP 1,5))UNDECANE-2-CARBOXYLIC ACID;7,7-Dimethyl-6-methylidenetricyclo[6.2.1.0^1,5^]undecane-2-carboxylic acid;(3S)-2,3,4,5,6,7,8,8A.ALPHA.-OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-1H-3A.ALPHA.,6.ALPHA.-METHANOAZULENE-3.ALPHA.-CARBOXYLIC ACID;NCGC00179899-02_C15H22O2_1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-	234.16198	3.479700000000003	negative	nihnp	pluskal_nih_15P_G12_id
KLDSZMWMGCWFKH-GIEZYDSUSA-N	KLDSZMWMGCWFKH	CC1=CC2C(CC1=O)C(C)CC(O)C2C(C)C	CC1=C[C@H]2[C@@H](CC1=O)[C@H](C)C[C@H](O)[C@H]2C(C)C	(4aR,5S,6S,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one	(4aR,5S,6S,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one;CHEBI:181625;NCGC00385911-01;NCGC00385911-01_C15H24O2_2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-6-hydroxy-3,8-dimethyl-5-(1-methylethyl)-, (4aR,5S,6S,8R,8aS)-	236.17763	2.8108000000000013	missing	nihnp	pluskal_nih_15P_G12_id
CVIVANCKIBYAOP-WSQYCBKMSA-N	CVIVANCKIBYAOP	CC1=CCCC2(C)OC2C(=O)c2c(C1)occ2C	C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C	Zederone	Zederone;7727-79-9;CHEBI:182234;NCGC00385915-01;(3R,5S,8E)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one;NCGC00385915-01_C15H18O3_(1aS,10aR)-1a,5,9-Trimethyl-1a,3,6,10a-tetrahydrooxireno[4,5]cyclodeca[1,2-b]furan-10(2H)-one	246.125594	3.0466900000000017	positive	nihnp	pluskal_nih_15P_G12_id
KTEXNACQROZXEV-SLXBATTESA-N	KTEXNACQROZXEV	C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21	C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21	parthenolide	parthenolide;(-)-Parthenolide;20554-84-1;(1aR,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one;DTXSID2040579;NSC157035;NSC-157035;SCHEMBL8219;MEGxp0_000050;SCHEMBL5487404;ACon1_001961;Parthenolide ((-)-Parthenolide);CHEBI:181553;HMS3266B13;HMS3411K04;HMS3675K04;Oxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, 2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-8-methylene-, (1aR,4E,7aS,10aS,10bS)-;PTL;s2341;AKOS015969726;AKOS022168211;CCG-266943;DB13063;NCGC00024683-03;NCGC00024683-20;P1982;C07609;EN300-26868926;SR-01000597658;SR-01000597658-1;BRD-K98548675-001-04-2;Q63409339;4,5alpha-Epoxy-6beta-hydroxygermacra-1(10),11(13)-dien-12-oic Acid gamma-Lactone;(1S,2S,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0,2,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;[1aR-(1aR*,4E,7aS*,10aS*,-10bR*)]-2,3-6,7,7a,8,10a,10b-Octahydro-1a,5-dimethyl-8-methyleneoxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one;503551-53-9;Germacra-1(10),11(13)-dien-12-oic acid, 4,5.alpha.-epoxy-6.beta.-hydroxy-, gamma.-lactone;NCGC00024683-03_C15H20O3_(1aR,4E,7aS,10aS,10bS)-1a,5-Dimethyl-8-methylene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one	248.141244	2.7620000000000013	missing	nihnp	pluskal_nih_15P_G12_id
NIQIMYXBAQAIAT-HZMBPMFUSA-N	NIQIMYXBAQAIAT	C=C(C(=O)O)C1CC=C(CCC(C)=O)C(C)CC1	C=C(C(=O)O)[C@@H]1CC=C(CCC(C)=O)[C@@H](C)CC1	CHEBI:181695	CHEBI:181695;NCGC00385912-01;2-[(1S,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid;NCGC00385912-01_C15H22O3_3-Cycloheptene-1-acetic acid, 5-methyl-alpha-methylene-4-(3-oxobutyl)-, (1R,5S)-	250.156895	3.3590000000000027	negative	nihnp	pluskal_nih_15P_G12_id
NERNKRPBSOBEHC-PTNGSMBKSA-N	NERNKRPBSOBEHC	C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)=CCO	C=C1CCC2C(C)(C)CCCC2(C)C1CC/C(C)=C\CO	NCGC00385919-01	NCGC00385919-01;NCGC00385919-01_C20H34O_2-Penten-1-ol, 5-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-methyl-, (2E)-	290.260966	5.504000000000007	missing	nihnp	pluskal_nih_15P_G12_id
PAZOLAPVCOLMKJ-UHFFFAOYSA-N	PAZOLAPVCOLMKJ	C=C1C(OC(C)=O)CCC2(C)CC3(OC)OC(=O)C(C)=C3CC12	C=C1C(OC(C)=O)CCC2(C)CC3(OC)OC(=O)C(C)=C3CC12	NCGC00385918-01	NCGC00385918-01;NCGC00385918-01_C18H24O5_	320.162374	2.900400000000001	missing	nihnp	pluskal_nih_15P_G12_id
KQTYDMMVMJEHAN-GDNBJRDFSA-N	KQTYDMMVMJEHAN	C=CC(C)(O)CCC=C(C)COC(=O)C(C)C1CCC(C)(C=C)O1	C=CC(C)(O)CC/C=C(/C)COC(=O)C(C)C1CCC(C)(C=C)O1	[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 2-(5-ethenyl-5-methyloxolan-2-yl)propanoate	[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 2-(5-ethenyl-5-methyloxolan-2-yl)propanoate;CHEBI:181528;NCGC00347515-02;NCGC00347515-02_C20H32O4_2-Furanacetic acid, 5-ethenyltetrahydro-alpha,5-dimethyl-, (2Z)-6-hydroxy-2,6-dimethyl-2,7-octadien-1-yl ester	336.23006	3.952900000000003	positive	nihnp	pluskal_nih_15P_G12_id
QHDCKXFDMBWWNQ-UHFFFAOYSA-N	QHDCKXFDMBWWNQ	COc1c(S(=O)(=O)NCCN2CCOCC2)cc(N2C(=O)CCC2=O)cc1	COc1c(S(=O)(=O)NCCN2CCOCC2)cc(N2C(=O)CCC2=O)cc1	5-(2,5-dioxo-1-pyrrolidinyl)-2-methoxy-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide	5-(2,5-dioxo-1-pyrrolidinyl)-2-methoxy-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide;919624-86-5;5-(2,5-dioxopyrrolidin-1-yl)-2-methoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide;STK660827;AKOS003081905;5-(2,5-dioxopyrrolidin-1-yl)-2-methoxy-N-[2-(morpholin-4-yl)ethyl]benzenesulfonamide;Row234737	397.130756	-0.9919299999999958	positive	mcescaf	pluskal_nencka_mce_5000_A3_id
CUAUBJZNRREZCR-VXLYETTFSA-N	CUAUBJZNRREZCR	Cc1cc2c(cc1)[nH]c1c2[nH]c(=O)n(N=Cc2ccccc2)c1=O	Cc1cc2c(cc1)[nH]c1c2[nH]c(=O)n(/N=C/c2ccccc2)c1=O	8-methyl-3-{[(E)-phenylmethylidene]amino}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione	8-methyl-3-{[(E)-phenylmethylidene]amino}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione;STK386411;AKOS005431114;SR-01000326106;SR-01000326106-1;3-[(E)-benzylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;Row124033	318.111676	3.195240000000001	positive	mcescaf	pluskal_nencka_mce_5000_A3_id
BFKIHJOBSCZTFQ-UHFFFAOYSA-N	BFKIHJOBSCZTFQ	CCOc1c(OCC(=O)NC(C)(C)C)ccc(CNC2CCC(C)CC2)c1	CCOc1c(OCC(=O)NC(C)(C)C)ccc(CNC2CCC(C)CC2)c1	N-tert-butyl-2-(2-ethoxy-4-{[(4-methylcyclohexyl)amino]methyl}phenoxy)acetamide	N-tert-butyl-2-(2-ethoxy-4-{[(4-methylcyclohexyl)amino]methyl}phenoxy)acetamide;N-tert-butyl-2-[2-ethoxy-4-[[(4-methylcyclohexyl)amino]methyl]phenoxy]acetamide;STK285880;AKOS001479609;AN-465/43029433;N-(tert-butyl)-2-(2-ethoxy-4-{[(4-methylcyclohexyl)amino]methyl}phenoxy)acetamide;Row180451	376.272593	3.067570000000001	positive	mcescaf	pluskal_nencka_mce_5000_A3_id
OUUJTMOQFVHMTJ-UHFFFAOYSA-N	OUUJTMOQFVHMTJ	COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1	COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1	391898-72-9	391898-72-9;2-fluoro-N-((4-(2-methoxyphenyl)-5-((2-oxo-2-phenylethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)benzamide;2-fluoro-N-{[4-(2-methoxyphenyl)-5-[(2-oxo-2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide;2-fluoro-N-[[4-(2-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide;Oprea1_224872;AKOS024578830;F0507-0755;Row104024	476.13184	3.3954400000000025	both	mcescaf	pluskal_nencka_mce_5000_A3_id
RQRPCWMUJCSWSC-UHFFFAOYSA-N	RQRPCWMUJCSWSC	CC1CCC(NS(=O)(=O)c2cc3c(cc2)n(C)c(=O)n(CC(=O)N2CCCC2)c3=O)CC1	CC1CCC(NS(=O)(=O)c2cc3c(cc2)n(C)c(=O)n(CC(=O)N2CCCC2)c3=O)CC1	1-METHYL-N-(4-METHYLCYCLOHEXYL)-2,4-DIOXO-3-[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]-1,2,3,4-TETRAHYDROQUINAZOLINE-6-SULFONAMIDE	1-METHYL-N-(4-METHYLCYCLOHEXYL)-2,4-DIOXO-3-[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]-1,2,3,4-TETRAHYDROQUINAZOLINE-6-SULFONAMIDE;HMS3547P04;AKOS005038199;CCG-202417	462.193691	2.4429500000000006	both	mcescaf	pluskal_nencka_mce_5000_A3_id
OCNPJGDJDWULPK-UHFFFAOYSA-N	OCNPJGDJDWULPK	Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1	Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1	1795414-21-9	1795414-21-9;2-[2-(2-bromobenzenesulfonamido)-1-(4-methylphenyl)ethoxy]ethan-1-ol;2-bromo-N-(2-(2-hydroxyethoxy)-2-(p-tolyl)ethyl)benzenesulfonamide;AKOS024538737;F6203-1805;2-bromo-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]benzenesulfonamide;Row85186	413.029641	2.5685900000000004	negative	mcescaf	pluskal_nencka_mce_5000_A3_id
OQSWFCVKVUOGGJ-UHFFFAOYSA-N	OQSWFCVKVUOGGJ	CC(C)n1nnc2c(cc(NC(=O)CCn3cccc3)cc2)c1=O	CC(C)n1nnc2c(cc(NC(=O)CCn3cccc3)cc2)c1=O	STL569546	STL569546;AKOS032425197;AO-022/43514079;N-(3-isopropyl-4-oxo-3,4-dihydro-1,2,3-benzotriazin-6-yl)-3-(1H-pyrrol-1-yl)propanamide;N-[4-oxo-3-(propan-2-yl)-3,4-dihydro-1,2,3-benzotriazin-6-yl]-3-(1H-pyrrol-1-yl)propanamide;Row194690	325.153875	2.2935600000000003	both	mcescaf	pluskal_nencka_mce_5000_A3_id
BDPXJTPVQWCGDD-UHFFFAOYSA-N	BDPXJTPVQWCGDD	CC(C)N1CCN(c2ncc(C(=O)N3CCCC3)cc2)CC1	CC(C)N1CCN(c2ncc(C(=O)N3CCCC3)cc2)CC1	1-isopropyl-4-[5-(1-pyrrolidinylcarbonyl)-2-pyridinyl]piperazine	1-isopropyl-4-[5-(1-pyrrolidinylcarbonyl)-2-pyridinyl]piperazine;Oprea1_317980;AJ-333/09216048;[6-(4-propan-2-ylpiperazin-1-yl)pyridin-3-yl]-pyrrolidin-1-ylmethanone;Row142122	302.210661	1.4126799999999995	positive	mcescaf	pluskal_nencka_mce_5000_A3_id
AVPFVRKZYHPFBT-UHFFFAOYSA-N	AVPFVRKZYHPFBT	O=C(NCc1ccc(N2CCCC2=O)cc1)c1c(-n2cccc2)n(Cc2ccccc2)nn1	O=C(NCc1ccc(N2CCCC2=O)cc1)c1c(-n2cccc2)n(Cc2ccccc2)nn1	1788673-74-4	1788673-74-4;1-benzyl-N-(4-(2-oxopyrrolidin-1-yl)benzyl)-5-(1H-pyrrol-1-yl)-1H-1,2,3-triazole-4-carboxamide;1-benzyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-5-(1H-pyrrol-1-yl)-1H-1,2,3-triazole-4-carboxamide;AKOS024545235;F6252-5834;1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-5-pyrrol-1-yltriazole-4-carboxamide;Row91378	440.196074	2.4391500000000006	positive	mcescaf	pluskal_nencka_mce_5000_A4_id
RSGCPQFBXPXOBG-UHFFFAOYSA-N	RSGCPQFBXPXOBG	CCCCNC(=O)C1CCN(c2nc(NC(C)=O)c(C(=O)N3CCCC3)s2)CC1	CCCCNC(=O)C1CCN(c2nc(NC(C)=O)c(C(=O)N3CCCC3)s2)CC1	N-BUTYL-1-[4-ACETAMIDO-5-(PYRROLIDINE-1-CARBONYL)-1,3-THIAZOL-2-YL]PIPERIDINE-4-CARBOXAMIDE	N-BUTYL-1-[4-ACETAMIDO-5-(PYRROLIDINE-1-CARBONYL)-1,3-THIAZOL-2-YL]PIPERIDINE-4-CARBOXAMIDE;HMS3555B10;AKOS021733219	421.214761	1.6542699999999988	both	mcescaf	pluskal_nencka_mce_5000_A4_id
XMNOZHGPEKGZRT-UHFFFAOYSA-N	XMNOZHGPEKGZRT	CC12CCC(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)(OC1=O)C2(C)C	CC12CCC(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)(OC1=O)C2(C)C	4'-cyano[1,1'-biphenyl]-4-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate	4'-cyano[1,1'-biphenyl]-4-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;MFCD04066556;AKOS002387341;AKOS016087882;AF-399/42177218;F1716-0482;[4-(4-cyanophenyl)phenyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(4S)-4'-cyano-[1,1'-biphenyl]-4-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;Row113342	375.147058	3.3554400000000024	missing	mcescaf	pluskal_nencka_mce_5000_A4_id
YDZBIJNYUJFTNZ-UHFFFAOYSA-N	YDZBIJNYUJFTNZ	CCOC(=O)c1cc(NC(=O)CSc2nnc(C)n2CC2CCCO2)ccc1	CCOC(=O)c1cc(NC(=O)CSc2nnc(C)n2CC2CCCO2)ccc1	Oprea1_009241	Oprea1_009241;Oprea1_720079;MLS001221140;CHEMBL1701857;HMS2899C04;AKOS000586550;AKOS024305866;ethyl 3-[[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate;SMR000611512;AB00833620-06;3-{2-[5-Methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester;ethyl 3-[({[5-methyl-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate;Row133979	404.151826	2.074979999999999	both	mcescaf	pluskal_nencka_mce_5000_A4_id
FMAHDTRERWJEGH-UHFFFAOYSA-N	FMAHDTRERWJEGH	CCOC(=O)N1CCC(NC2(SC)NN=C(c3ccccc3)C(=O)N2)CC1	CCOC(=O)N1CCC(NC2(SC)NN=C(c3ccccc3)C(=O)N2)CC1	AKOS016359041	AKOS016359041;ethyl 4-[(3-methylsulfanyl-5-oxo-6-phenyl-2,4-dihydro-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate;ethyl 4-{[3-(methylsulfanyl)-5-oxo-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazin-3-yl]amino}-1-piperidinecarboxylate;Row234822	391.167811	1.2401899999999992	missing	mcescaf	pluskal_nencka_mce_5000_A4_id
LMYYVLWAYPZPHX-UHFFFAOYSA-N	LMYYVLWAYPZPHX	COc1c(OC)cc(CNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1	COc1c(OC)cc(CNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1	2380143-43-9	2380143-43-9;1-[(3,4-dimethoxyphenyl)methyl]-3-{[4-(morpholin-4-yl)thian-4-yl]methyl}urea;AKOS040703208;1-[(3,4-Dimethoxyphenyl)methyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea;Row65135	409.203527	1.1214700000000009	both	mcescaf	pluskal_nencka_mce_5000_A4_id
WTPJZVZQUQWCMF-UHFFFAOYSA-N	WTPJZVZQUQWCMF	CCCc1nc(C)c2CCC(=O)N(CCN3CCCC3)c2n1	CCCc1nc(C)c2CCC(=O)N(CCN3CCCC3)c2n1	4-METHYL-2-PROPYL-8-[2-(PYRROLIDIN-1-YL)ETHYL]-5H,6H,7H,8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE	4-METHYL-2-PROPYL-8-[2-(PYRROLIDIN-1-YL)ETHYL]-5H,6H,7H,8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE;AKOS024453394	302.210661	1.56778	positive	mcescaf	pluskal_nencka_mce_5000_A4_id
WUYPFFOLIQMQCG-UHFFFAOYSA-N	WUYPFFOLIQMQCG	CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1	CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1	SCHEMBL10817716	SCHEMBL10817716;Row239819	374.09864	4.408090000000003	positive	mcescaf	pluskal_nencka_mce_5000_A4_id
RDRBSFWZTUVROA-UHFFFAOYSA-N	RDRBSFWZTUVROA	COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1	COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1	N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-3-[2-(4-morpholinyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide	N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-3-[2-(4-morpholinyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide;ChemDiv1_018189;MLS000705882;CHEMBL3212474;HMS638K17;HMS2552A10;STK662743;AKOS005526116;AKOS022015846;N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazinane-6-carboxamide;SMR000225602;SR-01000531268;SR-01000531268-1;(2E)-N-(4-METHOXYPHENYL)-2-[(4-METHOXYPHENYL)IMINO]-3-[2-(MORPHOLIN-4-YL)ETHYL]-4-OXO-1,3-THIAZINANE-6-CARBOXAMIDE;(2Z)-N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-3-[2-(morpholin-4-yl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide;Row116193	498.193691	1.3102600000000009	both	mcescaf	pluskal_nencka_mce_5000_A5_id
VCNCKAQNALJQDO-UHFFFAOYSA-N	VCNCKAQNALJQDO	Oc1ccccc1C=NC(c1ccccc1)c1cc2c(cc1)OCO2	Oc1ccccc1C=NC(c1ccccc1)c1cc2c(cc1)OCO2	2-({[1,3-benzodioxol-5-yl(phenyl)methyl]imino}methyl)phenol	2-({[1,3-benzodioxol-5-yl(phenyl)methyl]imino}methyl)phenol;AM-814/41095073;2-[[1,3-benzodioxol-5-yl(phenyl)methyl]iminomethyl]phenol;Row164835	331.120843	2.7780400000000007	missing	mcescaf	pluskal_nencka_mce_5000_A5_id
FTNRMSPQVKTVAM-UHFFFAOYSA-N	FTNRMSPQVKTVAM	Nc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1	Nc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1	2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide	2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide;HMS1702P03;STK353641;AKOS000421865;AP-853/43405501;Row222451	341.963906	0.7974600000000001	both	mcescaf	pluskal_nencka_mce_5000_A5_id
HJXWZGVMHDPCRS-UUOKFMHZSA-N	HJXWZGVMHDPCRS	OCC1OC(n2cnc3c2nc(Cl)nc3Cl)C(O)C1O	OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3Cl)[C@H](O)[C@@H]1O	2,6-Dichloropurine riboside	2,6-Dichloropurine riboside;13276-52-3;2,6-Dichloropurineriboside;(2R,3R,4S,5R)-2-(2,6-Dichloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;2,6-dichloropurine-9-beta-d-riboside;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;9H-Purine, 2,6-dichloro-9-beta-D-ribofuranosyl-;2,6-Dichloro-9H-purine Riboside;C10H10Cl2N4O4;MFCD03411342;SCHEMBL638999;AMY27185;2,6-Dichloropurine-9-?-D-riboside;AKOS015895355;CS-W005824;2,6-Dichloropurine-9- beta -D-riboside;AS-13694;PD133753;F11649;A806494;(2R,3R,4S,5R)-2-(2,6-dichloro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2,6-bis(chloranyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol	320.00791	-0.6838200000000003	negative	mcescaf	pluskal_nencka_mce_5000_A5_id
FZUQBYHJGYTYHR-UHFFFAOYSA-N	FZUQBYHJGYTYHR	COc1ccccc1Oc1ccc(N2CC(C(=O)O)CC2=O)cc1	COc1ccccc1Oc1ccc(N2CC(C(=O)O)CC2=O)cc1	1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid	1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid;STK265216;AKOS000737388;AKOS022070303;Row147736	327.110673	1.1571599999999995	both	mcescaf	pluskal_nencka_mce_5000_A5_id
RXXVJSOLUYPQPZ-SRZZPIQSSA-N	RXXVJSOLUYPQPZ	Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1N=Cc1ccc(Cl)cc1	Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1/N=C/c1ccc(Cl)cc1	6-[(4-chlorobenzylidene)amino]-5-methyl-3-phenyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one	6-[(4-chlorobenzylidene)amino]-5-methyl-3-phenyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one;6-[(E)-(4-chlorophenyl)methylideneamino]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one;AO-476/15509053;Row203568	412.021931	4.994250000000003	positive	mcescaf	pluskal_nencka_mce_5000_A5_id
QJMSAHWBSUZBOL-UHFFFAOYSA-N	QJMSAHWBSUZBOL	O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1	O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1	6-{[4-(4-chlorophenyl)-1-piperazinyl]methyl}-2,4(1H,3H)-pyrimidinedione	6-{[4-(4-chlorophenyl)-1-piperazinyl]methyl}-2,4(1H,3H)-pyrimidinedione;AI-204/31696059;6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidine-2,4-dione;Row138834	320.104003	2.40326	both	mcescaf	pluskal_nencka_mce_5000_A5_id
YTUFKZZYOYOVLX-UHFFFAOYSA-N	YTUFKZZYOYOVLX	O=C(c1ccc(C(=O)N2CCC(c3ccccc3)C2)cc1)N1CCC(c2ccccc2)C1	O=C(c1ccc(C(=O)N2CCC(c3ccccc3)C2)cc1)N1CCC(c2ccccc2)C1	3-phenyl-1-{4-[(3-phenyl-1-pyrrolidinyl)carbonyl]benzoyl}pyrrolidine	3-phenyl-1-{4-[(3-phenyl-1-pyrrolidinyl)carbonyl]benzoyl}pyrrolidine;STL138900;[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]-(3-phenylpyrrolidin-1-yl)methanone;AKOS005715548;AP-518/42582911;benzene-1,4-diylbis[(3-phenylpyrrolidin-1-yl)methanone];Row220711	424.215078	4.727160000000004	positive	mcescaf	pluskal_nencka_mce_5000_A5_id
VCZZNWBEZXJEAR-UHFFFAOYSA-N	VCZZNWBEZXJEAR	O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2c1cccn2)OCc1ccccc1	O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2c1cccn2)OCc1ccccc1	941990-68-7	941990-68-7;benzyl 2-(2,4-dioxo-3-(pyridin-4-ylmethyl)-3,4-dihydropyrido[3,2-d]pyrimidin-1(2H)-yl)acetate;AKOS024648205;F2437-0388;benzyl 2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate;Row90135	402.132805	3.0068400000000013	positive	mcescaf	pluskal_nencka_mce_5000_A6_id
YXOVDLSGGXOFFB-UHFFFAOYSA-N	YXOVDLSGGXOFFB	N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1	N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1	3-{[2-OXO-5-(PYRROLIDINE-1-SULFONYL)-1,2-DIHYDROPYRIDIN-1-YL]METHYL}BENZONITRILE	3-{[2-OXO-5-(PYRROLIDINE-1-SULFONYL)-1,2-DIHYDROPYRIDIN-1-YL]METHYL}BENZONITRILE;AKOS021945998	343.099062	2.23524	both	mcescaf	pluskal_nencka_mce_5000_A6_id
OHFJZNRJVGLYRK-UHFFFAOYSA-N	OHFJZNRJVGLYRK	O=c1oc2c(nccc2)c(=O)n1Cc1cc(C(F)(F)F)ccc1	O=c1oc2c(nccc2)c(=O)n1Cc1cc(C(F)(F)F)ccc1	3-[3-(trifluoromethyl)benzyl]-2H-pyrido[2,3-e][1,3]oxazine-2,4(3H)-dione	3-[3-(trifluoromethyl)benzyl]-2H-pyrido[2,3-e][1,3]oxazine-2,4(3H)-dione;AI-204/31722041;3-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-e][1,3]oxazine-2,4-dione;Row139168	322.056527	3.678740000000002	missing	mcescaf	pluskal_nencka_mce_5000_A6_id
ALLYMJSZCZDUFJ-UHFFFAOYSA-N	ALLYMJSZCZDUFJ	Cc1c(C(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)n2ccccc2n1	Cc1c(C(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)n2ccccc2n1	2034372-58-0	2034372-58-0;(4-(3-methyl-2,2-dioxidobenzo[c][1,2,5]thiadiazol-1(3H)-yl)piperidin-1-yl)(2-methylimidazo[1,2-a]pyridin-3-yl)methanone;1-methyl-3-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)-1,3-dihydro-2lambda6,1,3-benzothiadiazole-2,2-dione;AKOS026695679;F6529-0209;[4-(1-methyl-2,2-dioxo-2lambda6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone;Row85141	425.152161	1.3636699999999995	positive	mcescaf	pluskal_nencka_mce_5000_A6_id
BOVCPOFKWQTUSV-UHFFFAOYSA-N	BOVCPOFKWQTUSV	CC(C)CCNC(=O)C1CCN(c2cncnc2N(C)C)CC1	CC(C)CCNC(=O)C1CCN(c2cncnc2N(C)C)CC1	1-[4-(DIMETHYLAMINO)PYRIMIDIN-5-YL]-N-(3-METHYLBUTYL)PIPERIDINE-4-CARBOXAMIDE	1-[4-(DIMETHYLAMINO)PYRIMIDIN-5-YL]-N-(3-METHYLBUTYL)PIPERIDINE-4-CARBOXAMIDE;AKOS021812719	319.237211	1.1600800000000009	positive	mcescaf	pluskal_nencka_mce_5000_A6_id
ALVQDLJLHBFZQA-UHFFFAOYSA-N	ALVQDLJLHBFZQA	Cc1cc(-c2nnc(-c3nc4ccccc4c(NCCc4cnc[nH]4)n3)o2)ccc1	Cc1cc(-c2nnc(-c3nc4ccccc4c(NCCc4cnc[nH]4)n3)o2)ccc1	N-[2-(1H-imidazol-4-yl)ethyl]-2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine	N-[2-(1H-imidazol-4-yl)ethyl]-2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine;AKOS021889465;BRD-K65629272-001-01-2	397.165108	2.35443	both	mcescaf	pluskal_nencka_mce_5000_A6_id
NFBXYDSBMJBNII-UHFFFAOYSA-N	NFBXYDSBMJBNII	O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1	O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1	2210138-08-0	2210138-08-0;1-((3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)sulfonyl)-3-(thiophen-3-yl)pyrrolidine;1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-3-(thiophen-3-yl)pyrrolidine;AKOS040702808;F6553-0742;1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-thiophen-3-ylpyrrolidine;Row79549	365.07555	2.0000600000000004	positive	mcescaf	pluskal_nencka_mce_5000_A6_id
RHTRHCCLRYQCJS-UHFFFAOYSA-N	RHTRHCCLRYQCJS	CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1	CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1	868216-55-1	868216-55-1;N-(4-((2-(ethylthio)-4,5-dihydro-1H-imidazol-1-yl)sulfonyl)phenyl)acetamide;N-(4-{[2-(ethylsulfanyl)-4,5-dihydro-1H-imidazol-1-yl]sulfonyl}phenyl)acetamide;MLS000680060;IFLab1_006402;IFLab2_000148;CHEMBL1387905;HMS1430E14;HMS2610P06;AKOS024609562;N-[4-[(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)sulfonyl]phenyl]acetamide;IDI1_019174;SMR000324694;SR-01000015363;SR-01000015363-1;F1804-0024;Row84511	327.071133	1.2697799999999997	both	mcescaf	pluskal_nencka_mce_5000_A6_id
PJNKYKDESNFHBF-UHFFFAOYSA-N	PJNKYKDESNFHBF	Cc1cc(-c2nc(C)c(CCNC(=O)c3ccco3)s2)ccc1	Cc1cc(-c2nc(C)c(CCNC(=O)c3ccco3)s2)ccc1	869070-23-5	869070-23-5;N-(2-(4-methyl-2-(m-tolyl)thiazol-5-yl)ethyl)furan-2-carboxamide;N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]furan-2-carboxamide;N-{2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl}furan-2-carboxamide;AKOS024614489;SR-01000017127;SR-01000017127-1;F1849-0302;Row88089	326.108899	3.393580000000002	positive	mcescaf	pluskal_nencka_mce_5000_A7_id
DHKNWLOPUODPEM-UHFFFAOYSA-N	DHKNWLOPUODPEM	Cc1cc2nc(CCNS(=O)(=O)c3ccc(F)cc3)cn2cc1	Cc1cc2nc(CCNS(=O)(=O)c3ccc(F)cc3)cn2cc1	868978-82-9	868978-82-9;4-fluoro-N-(2-(7-methylimidazo[1,2-a]pyridin-2-yl)ethyl)benzenesulfonamide;4-fluoro-N-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)ethyl]benzenesulfonamide;4-fluoro-N-(2-{7-methylimidazo[1,2-a]pyridin-2-yl}ethyl)benzene-1-sulfonamide;ZINC04248495;AKOS016487242;SR-01000016569;SR-01000016569-1;F1840-0079;Row82183	333.094726	1.87118	positive	mcescaf	pluskal_nencka_mce_5000_A7_id
VOCOFHUEPQVHJE-UHFFFAOYSA-N	VOCOFHUEPQVHJE	Cc1c(C)cc(OCC(=O)NC(=S)Nc2c(C)ccc(-c3nc4c(cccn4)o3)c2)cc1	Cc1c(C)cc(OCC(=O)NC(=S)Nc2c(C)ccc(-c3nc4c(cccn4)o3)c2)cc1	2-(3,4-dimethylphenoxy)-N-{[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}acetamide	2-(3,4-dimethylphenoxy)-N-{[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}acetamide;2-(3,4-dimethylphenoxy)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]acetamide;Oprea1_493220;AN-465/40743422;STK184434;AKOS003246639;N-[(3,4-dimethylphenoxy)acetyl]-N'-(2-methyl-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)thiourea;Row177116	446.141262	2.891470000000001	positive	mcescaf	pluskal_nencka_mce_5000_A7_id
ZMVMKVLOYDKCTI-UHFFFAOYSA-N	ZMVMKVLOYDKCTI	CCN(CC)CCCNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)C1	CCN(CC)CCCNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)C1	1-[2-(4-chlorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide	1-[2-(4-chlorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide;SCHEMBL20142867;AKOS001957498;AKOS021881977	497.266986	3.041780000000002	both	mcescaf	pluskal_nencka_mce_5000_A7_id
UUCLJONYPKAVJX-UHFFFAOYSA-N	UUCLJONYPKAVJX	Cn1c(=O)c2c(oc(NCc3ccccc3)c2-c2ccc(C(C)(C)C)cc2)n(C)c1=O	Cn1c(=O)c2c(oc(NCc3ccccc3)c2-c2ccc(C(C)(C)C)cc2)n(C)c1=O	938025-36-6	938025-36-6;6-(benzylamino)-5-(4-(tert-butyl)phenyl)-1,3-dimethylfuro[2,3-d]pyrimidine-2,4(1H,3H)-dione;6-(benzylamino)-5-(4-tert-butylphenyl)-1,3-dimethylfuro[2,3-d]pyrimidine-2,4-dione;HMS3477N11;AKOS002312064;CCG-174797;F3248-2149;Row234513	417.205242	4.908110000000004	missing	mcescaf	pluskal_nencka_mce_5000_A7_id
IYWWNVRQYKVMFG-UHFFFAOYSA-N	IYWWNVRQYKVMFG	CC(C)c1cc(Br)c(OCC(=O)Nc2ncn[nH]2)cc1	CC(C)c1cc(Br)c(OCC(=O)Nc2ncn[nH]2)cc1	2-(2-bromo-4-propan-2-ylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide	2-(2-bromo-4-propan-2-ylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide;MLS-0315841.0001;cid_848247;CHEMBL1705908;BDBM51447;AKOS001708576;SR-01000266861;SR-01000266861-1;2-(2-bromo-4-isopropyl-phenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide;2-(2-bromanyl-4-propan-2-yl-phenoxy)-N-(1H-1,2,4-triazol-5-yl)ethanamide;2-[2-BROMO-4-(PROPAN-2-YL)PHENOXY]-N-(4H-1,2,4-TRIAZOL-3-YL)ACETAMIDE;Row197822	338.037838	1.81037	both	mcescaf	pluskal_nencka_mce_5000_A7_id
RTWDFEVICFSTIG-UHFFFAOYSA-N	RTWDFEVICFSTIG	N#Cc1c2CCCCn2c2c1ncn(Cc1ccccc1Cl)c2=O	N#Cc1c2CCCCn2c2c1ncn(Cc1ccccc1Cl)c2=O	6035-09-2	6035-09-2;3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile;SMR000036371;CBMicro_041721;ChemDiv1_023545;Oprea1_206154;MLS000039221;CHEMBL1456345;HMS653O05;DTXSID10349715;HMS2445I15;STK832993;AKOS005623132;3,4-Dihydro-4-(2-chlorobenzyl)-5,6-tetramethylene-7-cyanopyrrolo[3,2-d]pyrimidinone-4;BIM-0041629.P001;AH-262/37262006;SR-01000454953;SR-01000454953-1;3-(2-chlorobenzyl)-4-oxo-3,4,6,7,8,9-hexahydropyrimido[4,5-b]indolizine-10-carbonitrile;Row134991	338.093439	3.415020000000003	missing	mcescaf	pluskal_nencka_mce_5000_A7_id
YHRZGLJNJCTQQV-UHFFFAOYSA-N	YHRZGLJNJCTQQV	CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2	CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2	1286695-40-6	1286695-40-6;ethyl 2-(2-phenyl-2-(1H-pyrrol-1-yl)acetamido)-5,6-dihydro-4H-cyclopenta[d]thiazole-4-carboxylate;ethyl 2-[(2-phenyl-2-pyrrol-1-ylacetyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate;ethyl 2-[2-phenyl-2-(1H-pyrrol-1-yl)acetamido]-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylate;AKOS024528992;VU0529432-1;F6014-0229;Row79825	395.130363	3.220860000000002	both	mcescaf	pluskal_nencka_mce_5000_A7_id
NRGZANIQXZVHJG-UHFFFAOYSA-N	NRGZANIQXZVHJG	Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C	Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C	1019106-67-2	1019106-67-2;2,6-difluoro-N-(4-{[6-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyridazin-3-yl]amino}phenyl)benzamide;2,6-difluoro-N-(4-((6-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyridazin-3-yl)amino)phenyl)benzamide;AKOS024638957;SR-01000912013;SR-01000912013-1;F2320-0199;Row92293	434.166666	3.3109800000000016	both	mcescaf	pluskal_nencka_mce_5000_A8_id
ZCRIMGBAHKFKHT-UHFFFAOYSA-N	ZCRIMGBAHKFKHT	Cn1nc(-c2cnccc2)cc1CNC(=O)Cn1c(=O)oc2ccccc21	Cn1nc(-c2cnccc2)cc1CNC(=O)Cn1c(=O)oc2ccccc21	2034511-09-4	2034511-09-4;N-((1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl)methyl)-2-(2-oxobenzo[d]oxazol-3(2H)-yl)acetamide;N-{[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]methyl}-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide;AKOS026695242;F6525-2897;N-[(2-methyl-5-pyridin-3-ylpyrazol-3-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;Row82584	363.133139	1.74314	both	mcescaf	pluskal_nencka_mce_5000_A8_id
IIIFYUHQHQOKMO-UHFFFAOYSA-N	IIIFYUHQHQOKMO	CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1	CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1	2034373-10-7	2034373-10-7;N-((6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-3-(m-tolyl)propanamide;N-({6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)-3-(3-methylphenyl)propanamide;N-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(3-methylphenyl)propanamide;AKOS026694752;F6524-5704;Row71072	339.169525	1.239669999999999	positive	mcescaf	pluskal_nencka_mce_5000_A8_id
QNHUPNLLAVHRDJ-UHFFFAOYSA-N	QNHUPNLLAVHRDJ	CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1	CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1	1904023-86-4	1904023-86-4;4-isopropoxy-N-(2-methyl-3-oxo-2,3,5,6,7,8-hexahydrocinnolin-6-yl)benzamide;N-(2-methyl-3-oxo-2,3,5,6,7,8-hexahydrocinnolin-6-yl)-4-(propan-2-yloxy)benzamide;N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)-4-propan-2-yloxybenzamide;SCHEMBL24263225;AKOS025389504;F6523-4255;Row58998	341.173942	2.12815	both	mcescaf	pluskal_nencka_mce_5000_A8_id
QLTRRWWFOBDVED-UHFFFAOYSA-N	QLTRRWWFOBDVED	CSc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(C)CC2)cc1	CSc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(C)CC2)cc1	897612-84-9	897612-84-9;1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-3-((4-methylpiperazin-1-yl)(4-(methylthio)phenyl)methyl)pyridin-2(1H)-one;1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one;1-[(furan-2-yl)methyl]-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)[4-(methylsulfanyl)phenyl]methyl]-1,2-dihydropyridin-2-one;AKOS002389330;F2074-1188;Row85832	439.192963	3.672950000000003	missing	mcescaf	pluskal_nencka_mce_5000_A8_id
WOZYCBAXLDHDEB-UHFFFAOYSA-N	WOZYCBAXLDHDEB	Cc1c(C(=O)N2CCN(Cc3nc(C4CC4)cs3)CC2)c(-c2ccccc2Cl)no1	Cc1c(C(=O)N2CCN(Cc3nc(C4CC4)cs3)CC2)c(-c2ccccc2Cl)no1	1105223-30-0	1105223-30-0;(3-(2-chlorophenyl)-5-methylisoxazol-4-yl)(4-((4-cyclopropylthiazol-2-yl)methyl)piperazin-1-yl)methanone;[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]piperazine;AKOS024509197;VU0643766-1;F5461-1117;Row83719	442.123025	3.996460000000004	positive	mcescaf	pluskal_nencka_mce_5000_A8_id
PWZIWBASJSEUHI-UHFFFAOYSA-N	PWZIWBASJSEUHI	COc1c(OC)cc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1	COc1c(OC)cc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1	3,4-dimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide	3,4-dimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide;852132-17-3;3,4-dimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]-N-1,3-thiazol-2-ylbenzamide;MLS000092257;CHEMBL1464143;HMS1650L12;HMS2421D07;AKOS024591839;SMR000027334;SR-01000128998;SR-01000128998-1;F0649-0795;3,4-dimethoxy-N-((2-oxopyrrolidin-1-yl)methyl)-N-(thiazol-2-yl)benzamide;Row84938	361.109627	1.02686	positive	mcescaf	pluskal_nencka_mce_5000_A8_id
SPYMEBPPJNXWPE-UHFFFAOYSA-N	SPYMEBPPJNXWPE	NC(=O)C1CCN(C(=O)CN2c3c(cc(Br)cc3)-c3ccccc3S2(=O)=O)CC1	NC(=O)C1CCN(C(=O)CN2c3c(cc(Br)cc3)-c3ccccc3S2(=O)=O)CC1	1-[(9-BROMO-5,5-DIOXIDO-6H-DIBENZO[C,E][1,2]THIAZIN-6-YL)ACETYL]-4-PIPERIDINECARBOXAMIDE	1-[(9-BROMO-5,5-DIOXIDO-6H-DIBENZO[C,E][1,2]THIAZIN-6-YL)ACETYL]-4-PIPERIDINECARBOXAMIDE;HMS3451D12;AKOS004918511;1-{2-[9-bromo-5,5-dioxo-5lambda~6~-dibenzo[c,e][1,2]thiazin-6(5H)-yl]acetyl}-4-piperidinecarboxamide	477.035789	1.4800600000000004	both	mcescaf	pluskal_nencka_mce_5000_A8_id
ROKKUUNJHBSAEF-UHFFFAOYSA-N	ROKKUUNJHBSAEF	Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3c(C)oc(-c4cccs4)n3)c(=O)n(C)c2n1	Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3c(C)oc(-c4cccs4)n3)c(=O)n(C)c2n1	1,7-DIMETHYL-3-{[5-METHYL-2-(THIOPHEN-2-YL)-1,3-OXAZOL-4-YL]METHYL}-5-(PIPERIDINE-1-CARBONYL)-1H,2H,3H,4H-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIONE	1,7-DIMETHYL-3-{[5-METHYL-2-(THIOPHEN-2-YL)-1,3-OXAZOL-4-YL]METHYL}-5-(PIPERIDINE-1-CARBONYL)-1H,2H,3H,4H-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIONE;AKOS021823480	479.162725	3.875440000000003	positive	mcescaf	pluskal_nencka_mce_5000_A9_id
XIQHOBRWBZHNQV-UHFFFAOYSA-N	XIQHOBRWBZHNQV	CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ccccn3)CC2)cc1	CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ccccn3)CC2)cc1	(3R,4S)-3-[(4-ethoxyphenyl)sulfonyl]-4-[4-(2-pyridyl)piperazino]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione	(3R,4S)-3-[(4-ethoxyphenyl)sulfonyl]-4-[4-(2-pyridyl)piperazino]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione	465.139213	0.2907700000000022	both	mcescaf	pluskal_nencka_mce_5000_A9_id
MEUCDVSQLGGGLX-UHFFFAOYSA-N	MEUCDVSQLGGGLX	COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1	COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1	2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide	2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide;919744-04-0;2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)acetamide;2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide;STL236104;AKOS025275663;AO-022/43452577;Row192530	397.038686	1.63246	both	mcescaf	pluskal_nencka_mce_5000_A9_id
LHLTWRIQDPRCSZ-UHFFFAOYSA-N	LHLTWRIQDPRCSZ	CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1	CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1	N-[2-(4-benzoyl-1-piperazinyl)phenyl]-3,5-diethoxybenzamide	N-[2-(4-benzoyl-1-piperazinyl)phenyl]-3,5-diethoxybenzamide;N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3,5-diethoxybenzamide;STK389744;AKOS000477230;AP-970/43274821;3,5-diethoxy-N-{2-[4-(phenylcarbonyl)piperazin-1-yl]phenyl}benzamide;Row226803	473.231456	2.903240000000001	both	mcescaf	pluskal_nencka_mce_5000_A9_id
WPVZDDWLNXMNKT-UHFFFAOYSA-N	WPVZDDWLNXMNKT	CN1CCN(C=Nc2nc3c(CCCC3)c(-c3ccccc3)c2C#N)CC1	CN1CCN(C=Nc2nc3c(CCCC3)c(-c3ccccc3)c2C#N)CC1	Oprea1_856047	Oprea1_856047;2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile;2-{[(4-methyl-1-piperazinyl)methylene]amino}-4-phenyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile;Row203586	359.210996	2.4815200000000006	positive	mcescaf	pluskal_nencka_mce_5000_A9_id
VOHQQKKVSUVRQE-UHFFFAOYSA-N	VOHQQKKVSUVRQE	O=C1CC2(CCN=N2)C(=O)N1c1ccc(I)cc1	O=C1CC2(CCN=N2)C(=O)N1c1ccc(I)cc1	7-(4-iodophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione	7-(4-iodophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione;STK078078;AKOS005391438;Row197380	354.981775	1.76859	missing	mcescaf	pluskal_nencka_mce_5000_A9_id
QNLRFSOXKZMSMP-UHFFFAOYSA-N	QNLRFSOXKZMSMP	COc1ccc(-c2ccnn2-c2nnc(SCC(N)=O)cc2)cc1	COc1ccc(-c2ccnn2-c2nnc(SCC(N)=O)cc2)cc1	AKOS005055503	AKOS005055503;2-({6-[5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridazin-3-yl}thio)acetamide;2-({6-[5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridazin-3-yl}sulfanyl)acetamide	341.094646	0.7748499999999995	positive	mcescaf	pluskal_nencka_mce_5000_A9_id
WZVGXPQMUILICB-UHFFFAOYSA-N	WZVGXPQMUILICB	COc1cccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)c1	COc1cccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)c1	3-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide	3-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide;3-methoxy-N-{[(4-methylphenyl)sulfonyl]methyl}benzenecarbothioamide;Row164809	335.064985	2.0202800000000005	negative	mcescaf	pluskal_nencka_mce_5000_A9_id
LXTSJPKCJLEAOK-UHFFFAOYSA-N	LXTSJPKCJLEAOK	O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S	O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S	1-benzoyl-3-(4-chlorophenyl)-4-hydroxy-2-imidazolidinethione	1-benzoyl-3-(4-chlorophenyl)-4-hydroxy-2-imidazolidinethione;MLS000700997;SMR000229228;[3-(4-chlorophenyl)-4-hydroxy-2-sulfanylideneimidazolidin-1-yl]-phenylmethanone;CHEMBL1379921;BDBM72365;cid_5004541;HMS2541C18;AN-717/42026295;[3-(4-chlorophenyl)-4-hydroxy-2-thioxo-imidazolidin-1-yl]-phenyl-methanone;[3-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-1-imidazolidinyl]-phenylmethanone;[3-(4-chlorophenyl)-4-oxidanyl-2-sulfanylidene-imidazolidin-1-yl]-phenyl-methanone;Row189344	332.038626	2.4703800000000005	both	mcescaf	pluskal_nencka_mce_5000_A10_id
NUCWQZCRLJKSLG-UHFFFAOYSA-N	NUCWQZCRLJKSLG	COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O	COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O	900258-74-4	900258-74-4;2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione;2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)-3H,4H,5H-chromeno[2,3-d]pyrimidine-4,5-dione;SMR000048697;MLS000084068;MLS002584613;CHEMBL1595777;HMS2394E10;STK850232;AKOS005629116;2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione;VU0217960-4;F3225-6320;2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione;Row82294	398.184172	4.021520000000003	positive	mcescaf	pluskal_nencka_mce_5000_A10_id
HTDFWDZWUYIBKB-UHFFFAOYSA-N	HTDFWDZWUYIBKB	Cc1nn2c(C(F)(F)F)cc(-c3ccc(OC(C)C)cc3)nc2c1C#N	Cc1nn2c(C(F)(F)F)cc(-c3ccc(OC(C)C)cc3)nc2c1C#N	2-methyl-5-[4-(propan-2-yloxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile	2-methyl-5-[4-(propan-2-yloxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-(4-isopropoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;CHEMBL1397573;HMS1803L12;CCG-63117;STK113122;AKOS001686067;NCGC00101068-01;2-methyl-5-(4-propan-2-yloxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;AH-487/41941194;Row137232	360.119796	3.161630000000001	missing	mcescaf	pluskal_nencka_mce_5000_A10_id
MHNIMHDXUNCUCS-UHFFFAOYSA-N	MHNIMHDXUNCUCS	CCOc1c(OCC)c(Cl)cc(CNn2nnnc2N)c1	CCOc1c(OCC)c(Cl)cc(CNn2nnnc2N)c1	N~1~-(3-chloro-4,5-diethoxybenzyl)-1H-tetrazole-1,5-diamine	N~1~-(3-chloro-4,5-diethoxybenzyl)-1H-tetrazole-1,5-diamine;1-N-[(3-chloro-4,5-diethoxyphenyl)methyl]tetrazole-1,5-diamine;STK280424;AKOS001478124;AN-465/42519458;N-(5-amino-1H-tetraazol-1-yl)-N-(3-chloro-4,5-diethoxybenzyl)amine;Row178898	312.110151	0.0896600000000004	both	mcescaf	pluskal_nencka_mce_5000_A10_id
DIRFDJONDWSQAR-UHFFFAOYSA-N	DIRFDJONDWSQAR	Cc1cc(C)c(OCC(O)CN(CCO)Cc2ccccc2)cc1	Cc1cc(C)c(OCC(O)CN(CCO)Cc2ccccc2)cc1	478785-00-1	"478785-00-1;Row91151;1-(benzyl(2-hydroxyethyl)amino)-3-(2,4-dimethylphenoxy)propan-2-ol hydrochloride;1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol hydrochloride;AKOS026678604;SR-01000446232;SR-01000446232-1;F0840-0062;""1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride"""	329.199094	1.9111	positive	mcescaf	pluskal_nencka_mce_5000_A10_id
SEVADCLLYGHWBP-UHFFFAOYSA-N	SEVADCLLYGHWBP	Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1	Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1	1214642-63-3	1214642-63-3;N-(5,7-dimethylbenzo[d]thiazol-2-yl)-1-(methylsulfonyl)piperidine-2-carboxamide;N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-methanesulfonylpiperidine-2-carboxamide;N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide;AKOS024500067;VU0637117-1;F5141-0181;Row77316	367.102434	1.7472900000000005	both	mcescaf	pluskal_nencka_mce_5000_A10_id
YEFFYMICJWFTIL-UHFFFAOYSA-N	YEFFYMICJWFTIL	CC1CCCC(C)N1C(=O)c1ccc(C(=O)N2C(C)CCCC2C)cc1	CC1CCCC(C)N1C(=O)c1ccc(C(=O)N2C(C)CCCC2C)cc1	107785-96-6	107785-96-6;[4-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-(2,6-dimethylpiperidin-1-yl)methanone;1-[4-(2,6-dimethylpiperidine-1-carbonyl)benzoyl]-2,6-dimethylpiperidine;Oprea1_314392;Oprea1_345850;SCHEMBL10724339;AKOS003618170;AG-690/12868107;Z1118639356;1-{4-[(2,6-dimethyl-1-piperidinyl)carbonyl]benzoyl}-2,6-dimethylpiperidine;Row66640	356.246378	4.383380000000004	positive	mcescaf	pluskal_nencka_mce_5000_A10_id
MXLKJVNQCPVYEP-UHFFFAOYSA-N	MXLKJVNQCPVYEP	CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1	CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1	4-(4-benzoylbenzoyl)-3,3-dimethylpiperazin-2-one	4-(4-benzoylbenzoyl)-3,3-dimethylpiperazin-2-one;952897-38-0;AKOS024651350;SR-01000913109;SR-01000913109-1;F2487-0020;Row89573	336.147393	2.10407	positive	mcescaf	pluskal_nencka_mce_5000_A10_id
MNLZMYXOISWBOP-UHFFFAOYSA-N	MNLZMYXOISWBOP	Cc1cc(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c(C)cc1	Cc1cc(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c(C)cc1	1170421-61-0	1170421-61-0;2-(2,5-dimethylphenoxy)-N-(4-(7-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-3-yl)phenyl)propanamide;2-(2,5-dimethylphenoxy)-N-(4-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}phenyl)propanamide;2-(2,5-dimethylphenoxy)-N-[4-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)phenyl]propanamide;AKOS024502409;VU0638605-1;F5244-0203;Row93274	433.146013	4.052770000000002	both	mcescaf	pluskal_nencka_mce_5000_A11_id
GKKSRXMUDHOKOJ-UHFFFAOYSA-N	GKKSRXMUDHOKOJ	CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1	CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1	1103518-44-0	1103518-44-0;N2-ethyl-N1-(thiophen-2-yl)indoline-1,2-dicarboxamide;N2-ethyl-N1-(thiophen-2-yl)-2,3-dihydro-1H-indole-1,2-dicarboxamide;AKOS024472581;SR-01000916931;SR-01000916931-1;F2864-0087;2-N-ethyl-1-N-thiophen-2-yl-2,3-dihydroindole-1,2-dicarboxamide;Row84214	315.104148	2.03147	both	mcescaf	pluskal_nencka_mce_5000_A11_id
LFXQRMWAYBMQIG-UHFFFAOYSA-N	LFXQRMWAYBMQIG	O=C(Cc1cscc1)N1CC(c2ccccc2)C(c2nocn2)C1	O=C(Cc1cscc1)N1CC(c2ccccc2)C(c2nocn2)C1	2034350-67-7	2034350-67-7;1-(3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl)-2-(thiophen-3-yl)ethanone;1-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one;AKOS026702745;F6524-4310;1-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-thiophen-3-ylethanone;Row70481	339.104148	2.919270000000001	positive	mcescaf	pluskal_nencka_mce_5000_A11_id
PNTKQBHNDPKLGD-UHFFFAOYSA-N	PNTKQBHNDPKLGD	CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1	CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1	AO-476/43417652	AO-476/43417652;Row205230	357.191323	-0.8788299999999976	positive	mcescaf	pluskal_nencka_mce_5000_A11_id
FRFHVVPDAOMWFB-UHFFFAOYSA-N	FRFHVVPDAOMWFB	CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12	CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12	AKOS024451973	AKOS024451973;3-ethyl-7-[4-(4-isopropylbenzyl)piperazino][1,2,4]triazolo[4,3-b]pyridazine;1-{3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}-4-{[4-(propan-2-yl)phenyl]methyl}piperazine	364.237545	2.3733500000000003	positive	mcescaf	pluskal_nencka_mce_5000_A11_id
PHWXQCBABMTLTQ-UHFFFAOYSA-N	PHWXQCBABMTLTQ	COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1	COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1	2-(4-methoxyphenyl)-6-(2-thienylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one	2-(4-methoxyphenyl)-6-(2-thienylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one;AKOS024448111	442.076947	2.1325200000000004	both	mcescaf	pluskal_nencka_mce_5000_A11_id
GPQSCRYGMHWZKM-UHFFFAOYSA-N	GPQSCRYGMHWZKM	CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1	CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1	Row142565	Row142565	302.081302	2.399760000000001	positive	mcescaf	pluskal_nencka_mce_5000_A11_id
ZFOFFTSUQWMVNL-UHFFFAOYSA-N	ZFOFFTSUQWMVNL	O=S(=O)(Nc1ncc(Cl)cc1)c1cc(-c2noc(C3CCCC3)n2)cs1	O=S(=O)(Nc1ncc(Cl)cc1)c1cc(-c2noc(C3CCCC3)n2)cs1	N-(5-chloropyridin-2-yl)-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)thiophene-2-sulfonamide	N-(5-chloropyridin-2-yl)-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)thiophene-2-sulfonamide;HMS3540F19;AKOS021970663	410.02741	3.3815500000000025	both	mcescaf	pluskal_nencka_mce_5000_A11_id
OKCMAFOUZDQDBH-UHFFFAOYSA-N	OKCMAFOUZDQDBH	CC1CCc2c(C1)scc2C(=O)NNC(=S)NC1CCCCC1	CC1CCc2c(C1)scc2C(=O)NNC(=S)NC1CCCCC1	N-cyclohexyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)carbonyl]hydrazinecarbothioamide	N-cyclohexyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)carbonyl]hydrazinecarbothioamide;N-cyclohexyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazinecarbothioamide;STK449399;AKOS003294015;AKOS022149350;1-cyclohexyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea;AK-968/41171950;Row161864	351.143904	3.1503700000000023	both	mcescaf	pluskal_nencka_mce_5000_A12_id
ORIWKQXDCWHRBY-UHFFFAOYSA-N	ORIWKQXDCWHRBY	Cc1nc(CCNC(=O)C2CCCN2S(=O)(=O)c2c(C)n(C(F)F)nc2)cs1	Cc1nc(CCNC(=O)C2CCCN2S(=O)(=O)c2c(C)n(C(F)F)nc2)cs1	1-{[1-(DIFLUOROMETHYL)-5-METHYL-1H-PYRAZOL-4-YL]SULFONYL}-N-[2-(2-METHYL-1,3-THIAZOL-4-YL)ETHYL]PROLINAMIDE	1-{[1-(DIFLUOROMETHYL)-5-METHYL-1H-PYRAZOL-4-YL]SULFONYL}-N-[2-(2-METHYL-1,3-THIAZOL-4-YL)ETHYL]PROLINAMIDE;AKOS040790384	433.105388	1.5913999999999993	both	mcescaf	pluskal_nencka_mce_5000_A12_id
WPSIJGKKLOCOCZ-UHFFFAOYSA-N	WPSIJGKKLOCOCZ	CCOC(=O)C(C)(C)Oc1c2c(ccc1)c1ccccc1[s+]2[O-]	CCOC(=O)C(C)(C)Oc1c2c(ccc1)c1ccccc1[s+]2[O-]	ethyl 2-methyl-2-[(5-oxidodibenzo[b,d]thien-4-yl)oxy]propanoate	ethyl 2-methyl-2-[(5-oxidodibenzo[b,d]thien-4-yl)oxy]propanoate;AI-942/13332140;ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate;Row139779	330.09258	3.121850000000002	positive	mcescaf	pluskal_nencka_mce_5000_A12_id
YNLGERVNWAHYNI-UHFFFAOYSA-N	YNLGERVNWAHYNI	CC(=O)Nc1ccc(CCc2nc3c(cc(C(=O)NC(C)Cc4ccco4)cc3)[nH]2)cc1	CC(=O)Nc1ccc(CCc2nc3c(cc(C(=O)NC(C)Cc4ccco4)cc3)[nH]2)cc1	2-[2-(4-ACETAMIDOPHENYL)ETHYL]-N-[1-(FURAN-2-YL)PROPAN-2-YL]-1H-1,3-BENZODIAZOLE-5-CARBOXAMIDE	2-[2-(4-ACETAMIDOPHENYL)ETHYL]-N-[1-(FURAN-2-YL)PROPAN-2-YL]-1H-1,3-BENZODIAZOLE-5-CARBOXAMIDE;AKOS004983194	430.200491	3.232630000000001	both	mcescaf	pluskal_nencka_mce_5000_A12_id
OOPPEQIBYIWNNT-UHFFFAOYSA-N	OOPPEQIBYIWNNT	N#Cc1cnc(N2CC3CCN(S(=O)(=O)N4CCOCC4)C3C2)cc1	N#Cc1cnc(N2CC3CCN(S(=O)(=O)N4CCOCC4)C3C2)cc1	6-[1-(morpholine-4-sulfonyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile	6-[1-(morpholine-4-sulfonyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile;2549001-07-0;AKOS040727023;F6761-7622;Row101892	363.136511	-0.3945399999999988	positive	mcescaf	pluskal_nencka_mce_5000_A12_id
GSARVYDKESLKKS-UHFFFAOYSA-N	GSARVYDKESLKKS	O=C(NC1CN(c2c3sccc3ncn2)C1)c1cc(-n2cccn2)ccc1	O=C(NC1CN(c2c3sccc3ncn2)C1)c1cc(-n2cccn2)ccc1	2380182-89-6	2380182-89-6;3-(1H-pyrazol-1-yl)-N-(1-{thieno[3,2-d]pyrimidin-4-yl}azetidin-3-yl)benzamide;AKOS040054677;3-Pyrazol-1-yl-N-(1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-yl)benzamide;Row78150	376.11063	1.44185	both	mcescaf	pluskal_nencka_mce_5000_A12_id
GZRYPAHEGDFELK-UHFFFAOYSA-N	GZRYPAHEGDFELK	Cc1cc2nc(-c3ccc(F)cc3)c(NC(=O)C3CC3)n2cc1	Cc1cc2nc(-c3ccc(F)cc3)c(NC(=O)C3CC3)n2cc1	N-[2-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]cyclopropanecarboxamide	N-[2-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]cyclopropanecarboxamide;N-(2-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl)cyclopropanecarboxamide;MFCD04460032;AKOS001754336;F0589-0516	309.12774	2.7677700000000005	both	mcescaf	pluskal_nencka_mce_5000_A12_id
LDKHRGLGCZVRAX-UHFFFAOYSA-N	LDKHRGLGCZVRAX	Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12	Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12	AO-476/43421069	AO-476/43421069;Row205341	379.248444	1.3732800000000007	positive	mcescaf	pluskal_nencka_mce_5000_A12_id
RCLRYHMLYSSVQD-UHFFFAOYSA-N	RCLRYHMLYSSVQD	COC(=O)CSC1CCN(C(=O)c2nc3ccccc3cc2)C1	COC(=O)CSC1CCN(C(=O)c2nc3ccccc3cc2)C1	2034471-86-6	2034471-86-6;methyl 2-((1-(quinoline-2-carbonyl)pyrrolidin-3-yl)thio)acetate;methyl 2-[1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate;methyl 2-{[1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanyl}acetate;AKOS024558762;F6435-9348;Row79123	330.103813	1.87237	positive	mcescaf	pluskal_nencka_mce_5000_A13_id
HDJJPERVTBQOBC-UHFFFAOYSA-N	HDJJPERVTBQOBC	Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O	Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O	1396881-87-0	1396881-87-0;N-(2-(4-methyl-5-oxo-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-2-(thiophen-2-yl)acetamide;N-{2-[4-methyl-5-oxo-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}-2-(thiophen-2-yl)acetamide;AKOS024543566;VU0540567-1;F6245-6383;N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-thiophen-2-ylacetamide;Row67240	343.110296	1.5293599999999996	positive	mcescaf	pluskal_nencka_mce_5000_A13_id
CMWMLVOSYINADC-UHFFFAOYSA-N	CMWMLVOSYINADC	O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1	O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1	Row57559	Row57559	230.097917	0.5816699999999997	both	mcescaf	pluskal_nencka_mce_5000_A13_id
PWWIFQHUWJQASW-UHFFFAOYSA-N	PWWIFQHUWJQASW	Cc1c(OCC2CCN(c3nc4c(cccc4S(C)(=O)=O)s3)CC2)nccc1	Cc1c(OCC2CCN(c3nc4c(cccc4S(C)(=O)=O)s3)CC2)nccc1	4-methanesulfonyl-2-(4-{[(3-methylpyridin-2-yl)oxy]methyl}piperidin-1-yl)-1,3-benzothiazole	4-methanesulfonyl-2-(4-{[(3-methylpyridin-2-yl)oxy]methyl}piperidin-1-yl)-1,3-benzothiazole;2415503-81-8;AKOS040723069;Row73098	417.118084	2.2644600000000006	positive	mcescaf	pluskal_nencka_mce_5000_A13_id
JQRMVDOOOSTCBW-UHFFFAOYSA-N	JQRMVDOOOSTCBW	CC1=CC(C2CC(=O)N(c3ccccc3C)C2=O)CC2C(=O)N(c3ccccc3C)C(=O)C12	CC1=CC(C2CC(=O)N(c3ccccc3C)C2=O)CC2C(=O)N(c3ccccc3C)C(=O)C12	7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-3a,4,5,7a-tetrahydro-1H-isoindole-1,3(2H)-dione	7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-3a,4,5,7a-tetrahydro-1H-isoindole-1,3(2H)-dione;Oprea1_377909;MLS000699815;CHEMBL1525978;HMS2565B07;STK674991;AKOS005593809;7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione;SMR000225789;EU-0018504;AG-205/37086054;SR-01000522929;SR-01000522929-1;7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydro-1H-isoindole-1,3(2H)-dione;Row118213	442.189257	3.0843000000000016	missing	mcescaf	pluskal_nencka_mce_5000_A13_id
WLAGADUBHPPBSU-UHFFFAOYSA-N	WLAGADUBHPPBSU	O=C(Cn1nc(-c2ccco2)n(C2CC2)c1=O)c1ccc(Cl)cc1	O=C(Cn1nc(-c2ccco2)n(C2CC2)c1=O)c1ccc(Cl)cc1	1797126-25-0	1797126-25-0;1-(2-(4-chlorophenyl)-2-oxoethyl)-4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazol-5(4H)-one;2-[2-(4-CHLOROPHENYL)-2-OXOETHYL]-4-CYCLOPROPYL-5-(FURAN-2-YL)-1,2,4-TRIAZOL-3-ONE;1-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclopropyl-3-(furan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one;AKOS024543932;F6246-1280;Row71805	343.072369	3.641160000000003	missing	mcescaf	pluskal_nencka_mce_5000_A13_id
LLQJFGBIMAPDTJ-UHFFFAOYSA-N	LLQJFGBIMAPDTJ	COC(=O)c1c(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)c2ccc(C)cc2)ccs1	COC(=O)c1c(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)c2ccc(C)cc2)ccs1	895265-96-0	895265-96-0;methyl 3-({[(2-methoxyphenyl)carbamoyl]methyl}(4-methylphenyl)sulfamoyl)thiophene-2-carboxylate;methyl 3-[{2-[(2-methoxyphenyl)amino]-2-oxoethyl}(4-methylphenyl)sulfamoyl]thiophene-2-carboxylate;methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]-(4-methylphenyl)sulfamoyl]thiophene-2-carboxylate;STL095622;AKOS002029754;F3166-0219;methyl 3-(N-(2-((2-methoxyphenyl)amino)-2-oxoethyl)-N-(p-tolyl)sulfamoyl)thiophene-2-carboxylate;Row103843	474.091928	2.2446600000000005	positive	mcescaf	pluskal_nencka_mce_5000_A13_id
KSTDRCOZZMYVPC-UHFFFAOYSA-N	KSTDRCOZZMYVPC	COc1cc(CC(=O)Nc2c3c(=O)[nH][nH]c(=O)c3ccc2)c(OC)cc1	COc1cc(CC(=O)Nc2c3c(=O)[nH][nH]c(=O)c3ccc2)c(OC)cc1	2-(2,5-dimethoxyphenyl)-N-(1,4-dioxo-1,2,3,4-tetrahydro-5-phthalazinyl)acetamide	2-(2,5-dimethoxyphenyl)-N-(1,4-dioxo-1,2,3,4-tetrahydro-5-phthalazinyl)acetamide;2-(2,5-dimethoxyphenyl)-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)acetamide;AN-652/14304011;Row184816	355.116821	1.42602	missing	mcescaf	pluskal_nencka_mce_5000_A13_id
DYQMHQOPTHOLKV-UHFFFAOYSA-N	DYQMHQOPTHOLKV	Cc1c(F)cc(-n2ccnc(NCCC3=CCCCC3)c2=O)cc1	Cc1c(F)cc(-n2ccnc(NCCC3=CCCCC3)c2=O)cc1	3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1-(3-fluoro-4-methylphenyl)-1,2-dihydropyrazin-2-one	3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1-(3-fluoro-4-methylphenyl)-1,2-dihydropyrazin-2-one;899726-12-6;MFCD08141238;AKOS001970704;Row82366	327.174691	4.256980000000003	positive	mcescaf	pluskal_nencka_mce_5000_A14_id
WNRUALXAFJYRCE-UHFFFAOYSA-N	WNRUALXAFJYRCE	O=C1COc2c(cc(-c3csc(NC(=O)C4CCCO4)n3)cc2)N1	O=C1COc2c(cc(-c3csc(NC(=O)C4CCCO4)n3)cc2)N1	AKOS004928268	AKOS004928268;N-[4-(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL)-1,3-THIAZOL-2-YL]OXOLANE-2-CARBOXAMIDE	345.078327	0.6548499999999995	both	mcescaf	pluskal_nencka_mce_5000_A14_id
PDCMAZVDUCREJL-UHFFFAOYSA-N	PDCMAZVDUCREJL	O=C(Cn1cnc2c(c(-c3ccccc3Cl)cs2)c1=O)c1ccccc1	O=C(Cn1cnc2c(c(-c3ccccc3Cl)cs2)c1=O)c1ccccc1	AO-476/43417081	AO-476/43417081;Row205062	380.038626	4.698040000000003	positive	mcescaf	pluskal_nencka_mce_5000_A14_id
YWDXTCDUQOKBKI-UHFFFAOYSA-N	YWDXTCDUQOKBKI	O=C(O)c1ccccc1Sc1cc(Cl)nnc1-c1ccccc1	O=C(O)c1ccccc1Sc1cc(Cl)nnc1-c1ccccc1	2-[(6-chloro-3-phenyl-4-pyridazinyl)sulfanyl]benzoic acid	2-[(6-chloro-3-phenyl-4-pyridazinyl)sulfanyl]benzoic acid;AE-406/41056383;2-(6-chloro-3-phenylpyridazin-4-yl)sulfanylbenzoic acid;Row105516	342.022976	3.995650000000002	missing	mcescaf	pluskal_nencka_mce_5000_A14_id
PANFBTSGFYMSRJ-UHFFFAOYSA-N	PANFBTSGFYMSRJ	COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1	COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1	SMR000026092	SMR000026092;10-methoxy-2-methyl-3-{3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]phenyl}-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one;MLS000091537;MLS000876737;CHEMBL1376892;HMS2337J12;AKOS001785300;AKOS021666288;6-methoxy-9-methyl-10-(3-{[4-(2-pyridyl)piperazino]carbonyl}phenyl)-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one	499.221954	2.02674	positive	mcescaf	pluskal_nencka_mce_5000_A14_id
MBULUALDZXHYBV-UHFFFAOYSA-N	MBULUALDZXHYBV	CC1=C(C(=O)OCCSc2ccccc2)C(c2cc3c(cc2Br)OCO3)NC(=O)N1	CC1=C(C(=O)OCCSc2ccccc2)C(c2cc3c(cc2Br)OCO3)NC(=O)N1	2-(phenylsulfanyl)ethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	2-(phenylsulfanyl)ethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ChemDiv1_000939;HMS589K15;STK368854;AKOS000650908;AKOS022065569;2-phenylsulfanylethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;EU-0035090;2-(phenylsulfanyl)ethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;Row129813	490.019805	3.0536600000000007	missing	mcescaf	pluskal_nencka_mce_5000_A14_id
WYEAINBAFKYXPC-UHFFFAOYSA-N	WYEAINBAFKYXPC	CCCOc1c(OCCC)cc(S(=O)(=O)n2c(C)nc3ccccc32)cc1	CCCOc1c(OCCC)cc(S(=O)(=O)n2c(C)nc3ccccc32)cc1	1-[(3,4-dipropoxyphenyl)sulfonyl]-2-methyl-1H-benzimidazole	1-[(3,4-dipropoxyphenyl)sulfonyl]-2-methyl-1H-benzimidazole;1374683-51-8;AKOS015857225;AP-263/43466016;Z1723556606;Row216317	388.145678	2.6433600000000004	missing	mcescaf	pluskal_nencka_mce_5000_A14_id
MMQMICJUIQBJJJ-UHFFFAOYSA-N	MMQMICJUIQBJJJ	O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1	O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1	N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(1H-pyrrol-1-yl)tetrahydro-2H-thiopyran-4-yl]acetamide	N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(1H-pyrrol-1-yl)tetrahydro-2H-thiopyran-4-yl]acetamide;STL476979;AKOS027473192;Row194420	430.182732	4.344760000000003	both	mcescaf	pluskal_nencka_mce_5000_A14_id
UKEKDXCEMCJARX-UHFFFAOYSA-N	UKEKDXCEMCJARX	COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F	COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F	N-[3-Cyano-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]-2,3,3,3-tetrafluoro-2-methoxypropanamide	N-[3-Cyano-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]-2,3,3,3-tetrafluoro-2-methoxypropanamide;UKEKDXCEMCJARX-UHFFFAOYSA-N;STK766136;AKOS001749707;N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-methoxypropanamide;SR-01000535474;SR-01000535474-1;N-[3-Cyano-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]-2,3,3,3-tetrafluoro-2-methoxypropanamide #;N-[3-cyano-4-methyl-5-(piperidin-1-ylcarbonyl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-methoxypropanamide;N-[3-Cyano-4-methyl-5-(piperidine-1-carbonyl)-thiophen-2-yl]-2,3,3,3-tetrafluoro-2-methoxy-propionamide;Row118938	407.092675	2.822560000000001	both	mcescaf	pluskal_nencka_mce_5000_A15_id
AGHDGYYFFAIILP-UHFFFAOYSA-N	AGHDGYYFFAIILP	CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1	CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1	ethyl 2-[({[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-5-phenyl-3-thiophenecarboxylate	ethyl 2-[({[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-5-phenyl-3-thiophenecarboxylate;CCG-46570;ethyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate;AO-476/43362721;SR-01000636261-1;Row204374	455.060963	3.662230000000002	both	mcescaf	pluskal_nencka_mce_5000_A15_id
CBXVSNAYNRZZDC-UHFFFAOYSA-N	CBXVSNAYNRZZDC	CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1	CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1	isopropyl 5-({[(butylamino)carbonyl]amino}sulfonyl)-2-furoate	isopropyl 5-({[(butylamino)carbonyl]amino}sulfonyl)-2-furoate;SMR000012268;MLS000070589;CHEMBL1384001;propan-2-yl 5-(butylcarbamoylsulfamoyl)furan-2-carboxylate;HMS2188P19;STK381360;AKOS000510815;AL-281/40679329;SR-01000474333;SR-01000474333-1;N-(5-isopropoxycarbonyl-2-furylsulfonyl)-N'-butylurea;propan-2-yl 5-[(butylcarbamoyl)sulfamoyl]furan-2-carboxylate;Row163525	332.104207	1.47008	negative	mcescaf	pluskal_nencka_mce_5000_A15_id
AMGBYGMMAJGWQD-UHFFFAOYSA-N	AMGBYGMMAJGWQD	Cc1c(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)cc(Cl)cc1	Cc1c(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)cc(Cl)cc1	4-{3-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-N-isobutylbenzenesulfonamide	4-{3-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-N-isobutylbenzenesulfonamide;DTXSID801114846;AKOS000447396;4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide;AH-487/42193287;4-[3-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide;700860-11-3;Row137711	477.185291	3.2660800000000023	both	mcescaf	pluskal_nencka_mce_5000_A15_id
VNHWKVLJCWGPDC-UHFFFAOYSA-N	VNHWKVLJCWGPDC	CCC1(c2ccccc2)NC(=S)N(c2cc(C)c(C)cc2)N1	CCC1(c2ccccc2)NC(=S)N(c2cc(C)c(C)cc2)N1	2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione	2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione;MLS000674907;SMR000291937;Opera_ID_1917;CHEMBL1507780;CHEBI:111422;REGID_for_CID_2936390;HMS2725J22;AKOS000348017;AKOS021999338;AG-205/40776371;SR-01000500468;SR-01000500468-1;Q27191137;Row118856	311.145619	3.220800000000001	positive	mcescaf	pluskal_nencka_mce_5000_A15_id
ANAGFSHHXWWIHM-UHFFFAOYSA-N	ANAGFSHHXWWIHM	CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1	CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1	946248-60-8	946248-60-8;4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-methyl-6-propoxypyrimidine;(5-chloro-2-methoxyphenyl)(4-(2-methyl-6-propoxypyrimidin-4-yl)piperazin-1-yl)methanone;AKOS024648304;F2442-0189;(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-propoxypyrimidin-4-yl)piperazin-1-yl]methanone;Row94051	404.161518	1.78337	positive	mcescaf	pluskal_nencka_mce_5000_A15_id
GKEXBSIRYODQRM-UHFFFAOYSA-N	GKEXBSIRYODQRM	O=S(=O)(c1cnccc1)N1CCC(COc2cccc(C(F)(F)F)n2)C1	O=S(=O)(c1cnccc1)N1CCC(COc2cccc(C(F)(F)F)n2)C1	2-{[1-(pyridine-3-sulfonyl)pyrrolidin-3-yl]methoxy}-6-(trifluoromethyl)pyridine	2-{[1-(pyridine-3-sulfonyl)pyrrolidin-3-yl]methoxy}-6-(trifluoromethyl)pyridine;2549003-46-3;AKOS040726444;F6761-0297;Row100832	387.086447	1.95987	positive	mcescaf	pluskal_nencka_mce_5000_A15_id
IJUDZQXPGYZJNV-UHFFFAOYSA-N	IJUDZQXPGYZJNV	COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1	COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1	2-methoxyethyl 2-amino-5-oxo-4-(3-pyridinyl)-4H,5H-thiochromeno[4,3-b]pyran-3-carboxylate	2-methoxyethyl 2-amino-5-oxo-4-(3-pyridinyl)-4H,5H-thiochromeno[4,3-b]pyran-3-carboxylate;AM-807/43303290;AKOS004112264;2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4H-thiochromeno[4,3-b]pyran-3-carboxylate;Row164703	410.093643	2.440340000000001	both	mcescaf	pluskal_nencka_mce_5000_A15_id
PDLGLENBVYBASR-UHFFFAOYSA-N	PDLGLENBVYBASR	O=C(C1CCN(c2nc3c(nc(-c4cnccc4)cc3)s2)CC1)N1CCCCC1	O=C(C1CCN(c2nc3c(nc(-c4cnccc4)cc3)s2)CC1)N1CCCCC1	3-{2-[4-(PIPERIDINE-1-CARBONYL)PIPERIDIN-1-YL]-[1,3]THIAZOLO[5,4-B]PYRIDIN-5-YL}PYRIDINE	3-{2-[4-(PIPERIDINE-1-CARBONYL)PIPERIDIN-1-YL]-[1,3]THIAZOLO[5,4-B]PYRIDIN-5-YL}PYRIDINE;AKOS021942575;1340744-29-7;Piperidin-1-yl(1-(5-(pyridin-3-yl)thiazolo[5,4-b]pyridin-2-yl)piperidin-4-yl)methanone	407.177981	2.7931500000000016	positive	mcescaf	pluskal_nencka_mce_5000_A16_id
HCWNHTMVKXFNDO-UHFFFAOYSA-N	HCWNHTMVKXFNDO	CCC(Sc1c2nnn(-c3ccc(OC)cc3)c2ncn1)C(=O)OC	CCC(Sc1c2nnn(-c3ccc(OC)cc3)c2ncn1)C(=O)OC	863500-93-0	863500-93-0;methyl 2-((3-(4-methoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)butanoate;methyl 2-{[3-(4-methoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}butanoate;AKOS024596709;SR-01000138500;SR-01000138500-1;F0682-1218;methyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate;Row90122	359.10521	1.0739499999999995	positive	mcescaf	pluskal_nencka_mce_5000_A16_id
MSEXIFQGEYERRX-UHFFFAOYSA-N	MSEXIFQGEYERRX	COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C	COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C	METHYL 1-METHYL-4-({2-[(5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)CARBAMOYL]PYRROLIDIN-1-YL}SULFONYL)-1H-PYRROLE-2-CARBOXYLATE	METHYL 1-METHYL-4-({2-[(5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)CARBAMOYL]PYRROLIDIN-1-YL}SULFONYL)-1H-PYRROLE-2-CARBOXYLATE;AKOS021868349	445.167142	1.8295499999999991	both	mcescaf	pluskal_nencka_mce_5000_A16_id
IBIVFQFIQRCLLX-UHFFFAOYSA-N	IBIVFQFIQRCLLX	O=S(=O)(c1ccc(F)cc1)N1CCCC(C(F)(F)F)C1	O=S(=O)(c1ccc(F)cc1)N1CCCC(C(F)(F)F)C1	1-(4-fluorobenzenesulfonyl)-3-(trifluoromethyl)piperidine	1-(4-fluorobenzenesulfonyl)-3-(trifluoromethyl)piperidine;1-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine;385404-05-7;AKOS001017488;AKOS016294040;AF-399/15128622;SR-01000253256;SR-01000253256-1;Z45475231;1-[(4-fluorophenyl)sulfonyl]-3-(trifluoromethyl)piperidine;Row110782	311.060313	2.680690000000001	missing	mcescaf	pluskal_nencka_mce_5000_A16_id
YBAYMVAFGNPWEE-UHFFFAOYSA-N	YBAYMVAFGNPWEE	CCC1CCCCN1C(=O)C[N+]1=C2C=CSC2C(=O)N(CCc2cccs2)C1=O	CCC1CCCCN1C(=O)C[N+]1=C2C=CSC2C(=O)N(CCc2cccs2)C1=O	1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-[2-(thiophen-2-yl)ethyl]-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione	1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-[2-(thiophen-2-yl)ethyl]-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione;1260997-50-9;1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione;Row94937	432.14101	3.071790000000002	positive	mcescaf	pluskal_nencka_mce_5000_A16_id
WLNUPDIOKWTRAZ-UHFFFAOYSA-N	WLNUPDIOKWTRAZ	Cc1cc(C(=O)N2CC(Oc3cc(=O)oc(C)c3)C2)c(C)o1	Cc1cc(C(=O)N2CC(Oc3cc(=O)oc(C)c3)C2)c(C)o1	1790200-19-9	1790200-19-9;4-((1-(2,5-dimethylfuran-3-carbonyl)azetidin-3-yl)oxy)-6-methyl-2H-pyran-2-one;4-[1-(2,5-dimethylfuran-3-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one;4-{[1-(2,5-dimethylfuran-3-carbonyl)azetidin-3-yl]oxy}-6-methyl-2H-pyran-2-one;AKOS024571558;F6473-6022;Row74959	303.110673	2.2801	missing	mcescaf	pluskal_nencka_mce_5000_A16_id
LYRSWYUKKSYGHG-UHFFFAOYSA-N	LYRSWYUKKSYGHG	CCCN1CCc2c(C1)c(=O)nc(SCc1c(C)oc(-c3cc(Cl)ccc3)n1)[nH]2	CCCN1CCc2c(C1)c(=O)nc(SCc1c(C)oc(-c3cc(Cl)ccc3)n1)[nH]2	1113122-38-5	1113122-38-5;Row82246;2-(((2-(3-chlorophenyl)-5-methyloxazol-4-yl)methyl)thio)-6-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one;2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;AKOS005044200;VU0515005-1;BRD-K11105922-001-01-2;F3222-4398	430.123025	4.640140000000004	both	mcescaf	pluskal_nencka_mce_5000_A16_id
QXBOKXWXFZIJTA-UHFFFAOYSA-N	QXBOKXWXFZIJTA	O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1	O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1	N-PHENYL-2-[7-PHENYL-4-(PIPERIDIN-1-YL)-5H-PYRROLO[3,2-D]PYRIMIDIN-5-YL]ACETAMIDE	N-PHENYL-2-[7-PHENYL-4-(PIPERIDIN-1-YL)-5H-PYRROLO[3,2-D]PYRIMIDIN-5-YL]ACETAMIDE;HMS3436H09;AKOS004914933	411.20591	3.1576400000000016	both	mcescaf	pluskal_nencka_mce_5000_A16_id
XSSDELZFDAWMCF-UHFFFAOYSA-N	XSSDELZFDAWMCF	COc1ccc(CCNC(=O)NCC2CCN(Cc3cscc3)CC2)cc1	COc1ccc(CCNC(=O)NCC2CCN(Cc3cscc3)CC2)cc1	1234893-87-8	1234893-87-8;1-(4-methoxyphenethyl)-3-((1-(thiophen-3-ylmethyl)piperidin-4-yl)methyl)urea;1-[2-(4-methoxyphenyl)ethyl]-3-({1-[(thiophen-3-yl)methyl]piperidin-4-yl}methyl)urea;AKOS024491714;VU0630989-1;F5033-1220;1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea;Row77314	387.198048	2.9387700000000008	both	mcescaf	pluskal_nencka_mce_5000_A17_id
PHKITYYXVNXRGE-UHFFFAOYSA-N	PHKITYYXVNXRGE	Cn1cc(-c2c(CNC(=O)OCC3CCCCO3)cccn2)cn1	Cn1cc(-c2c(CNC(=O)OCC3CCCCO3)cccn2)cn1	(oxan-2-yl)methyl N-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}carbamate	(oxan-2-yl)methyl N-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}carbamate;2034300-56-4;AKOS026704720;F6561-6652;(tetrahydro-2H-pyran-2-yl)methyl ((2-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)methyl)carbamate;Row74016	330.169191	1.84267	positive	mcescaf	pluskal_nencka_mce_5000_A17_id
VIMSHSUYAZHWKM-UHFFFAOYSA-N	VIMSHSUYAZHWKM	CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1	CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1	915086-32-7	915086-32-7;4-(3-(4-hydroxyphenyl)-4,4-diMethyl-5-oxo-2-thioxoiMidazolidin-1-yl)-2-(trifluoroMethyl)benzonitrile;MFCD28978634;4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-(4-Hydroxyphenyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;SCHEMBL1715951;C19H14F3N3O2S;CHEMBL1086360;AMY8606;VIMSHSUYAZHWKM-UHFFFAOYSA-N;AKOS037649307;4-[3-(4-Hydroxyphenyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-trifluoromethylbenzonitrile;BS-17978;SY241832;Thiohydantoin androgen receptor antagonist;CS-0062641;4-[3-(4 -hydroxyphenyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-trifluoromethylbenzonitrile	405.075882	2.8663300000000014	negative	mcescaf	pluskal_nencka_mce_5000_A17_id
SWJBHFDLMKOOQE-UHFFFAOYSA-N	SWJBHFDLMKOOQE	CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21	CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21	1359468-03-3	1359468-03-3;N-(2-ethyl-6-methylphenyl)-2-(6-isobutyl-5,7-dioxo-6,7-dihydroisothiazolo[4,3-d]pyrimidin-4(5H)-yl)acetamide;N-(2-ETHYL-6-METHYLPHENYL)-2-[6-(2-METHYLPROPYL)-5,7-DIOXO-[1,2]THIAZOLO[4,3-D]PYRIMIDIN-4-YL]ACETAMIDE;AKOS021918120;Row83367	400.156912	3.666550000000002	both	mcescaf	pluskal_nencka_mce_5000_A17_id
RJACTZZAVQNVQK-UHFFFAOYSA-N	RJACTZZAVQNVQK	COCc1cc(=O)n(Cc2ncc(C)c(OC)c2C)c(N2CCCC2)n1	COCc1cc(=O)n(Cc2ncc(C)c(OC)c2C)c(N2CCCC2)n1	1340762-23-3	1340762-23-3;3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-(methoxymethyl)-2-(pyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one;AKOS025189378;3-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-6-(methoxymethyl)-2-(1-pyrrolidinyl)-4(3H)-pyrimidinone;3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-(methoxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-one;Row59768	358.200491	1.89667	positive	mcescaf	pluskal_nencka_mce_5000_A17_id
LBXQCQUVRXBGDN-UHFFFAOYSA-N	LBXQCQUVRXBGDN	Brc1cncc(-c2nn3c(-c4ccco4)nnc3s2)c1	Brc1cncc(-c2nn3c(-c4ccco4)nnc3s2)c1	6-(5-bromo-3-pyridinyl)-3-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	6-(5-bromo-3-pyridinyl)-3-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;929848-37-3;6-(5-bromopyridin-3-yl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;STK622119;AKOS005555612;AO-365/43472994;6-(5-bromopyridin-3-yl)-3-(furan-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row201650	346.947643	2.29605	positive	mcescaf	pluskal_nencka_mce_5000_A17_id
SFPCCEPDMKDYBZ-UHFFFAOYSA-N	SFPCCEPDMKDYBZ	O=C(Cc1cccs1)Nc1cn2nc(C(F)(F)F)cc2nc1	O=C(Cc1cccs1)Nc1cn2nc(C(F)(F)F)cc2nc1	2034480-08-3	2034480-08-3;2-(thiophen-2-yl)-N-(2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl)acetamide;2-(thiophen-2-yl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetamide;AKOS025322103;F6502-5279;2-thiophen-2-yl-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetamide;Row79914	326.044917	2.28656	negative	mcescaf	pluskal_nencka_mce_5000_A17_id
KXXKOWOCBYEZCA-UHFFFAOYSA-N	KXXKOWOCBYEZCA	O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1nnc(N2CCCCC2)cc1	O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1nnc(N2CCCCC2)cc1	2415490-60-5	2415490-60-5;N-{2-[6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]ethyl}-6-(piperidin-1-yl)pyridazine-3-carboxamide;AKOS039030438;N-[2-[6-Oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]-6-piperidin-1-ylpyridazine-3-carboxamide;Row60962	396.152159	1.88226	positive	mcescaf	pluskal_nencka_mce_5000_A17_id
QWMUKBOFMVZFIA-UHFFFAOYSA-N	QWMUKBOFMVZFIA	Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1	Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1	2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-piperidin-1-ylethanone	2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-piperidin-1-ylethanone;315695-22-8;2-(4-amino(5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2-ylthio))-1-pi peridylethan-1-one;Cambridge id 6624526;Oprea1_174584;Oprea1_732910;IFLab1_004047;HMS1423H21;MFCD02329913;STK972186;AKOS000527329;CCG-110687;AF-399/40634571;SR-01000481316;SR-01000481316-1;Z24151397;2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine;2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(piperidin-1-yl)ethanone;2-[(4-AMINO-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]-1-PIPERIDINO-1-ETHANONE;Row111555	362.123503	2.2304400000000006	both	mcescaf	pluskal_nencka_mce_5000_A18_id
HAQVWPKSRRDXER-UHFFFAOYSA-N	HAQVWPKSRRDXER	COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1	COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1	932354-37-5	932354-37-5;methyl 3-(N-(3-chloro-4-methylphenyl)sulfamoyl)-4-fluorobenzo[b]thiophene-2-carboxylate;methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate;STL095899;AKOS002028071;CS-0361806;VU0512192-1;F3167-1254	412.995856	3.5631600000000017	negative	mcescaf	pluskal_nencka_mce_5000_A18_id
NPECKRZWXGNLTQ-UHFFFAOYSA-N	NPECKRZWXGNLTQ	Cc1c(-n2cc(CN)nn2)ccc(Br)c1	Cc1c(-n2cc(CN)nn2)ccc(Br)c1	[1-(4-bromo-2-methylphenyl)-1H-1,2,3-triazol-4-yl]methanamine	"[1-(4-bromo-2-methylphenyl)-1H-1,2,3-triazol-4-yl]methanamine;1531168-08-7;[1-(4-bromo-2-methylphenyl)triazol-4-yl]methanamine;AKOS019861572;F2157-1452;2380059-15-2;Row64162;[1-(4-bromo-2-methylphenyl)-1H-1,2,3-triazol-4-yl]methanamine hydrochloride;AKOS040693931;""[1-(4-Bromo-2-methylphenyl)triazol-4-yl]methanamine;hydrochloride"""	266.016708	1.4974899999999995	missing	mcescaf	pluskal_nencka_mce_5000_A18_id
FQNIZALEELLLNQ-UHFFFAOYSA-N	FQNIZALEELLLNQ	O=c1[nH]nc(CC2CCNCC2)n1-c1cccs1	O=c1[nH]nc(CC2CCNCC2)n1-c1cccs1	2034613-94-8	"2034613-94-8;Row71848;3-(piperidin-4-ylmethyl)-4-(thiophen-2-yl)-1H-1,2,4-triazol-5(4H)-one hydrochloride;""3-(piperidin-4-ylmethyl)-4-thiophen-2-yl-1H-1,2,4-triazol-5-one;hydrochloride"";3-[(piperidin-4-yl)methyl]-4-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride;AKOS026679500;F1907-2486"	264.104482	1.81937	positive	mcescaf	pluskal_nencka_mce_5000_A18_id
NKSRPVCOINDZQV-UHFFFAOYSA-N	NKSRPVCOINDZQV	c1ccc(-c2nc3ncnn3c(SCCN3CCOCC3)c2)cc1	c1ccc(-c2nc3ncnn3c(SCCN3CCOCC3)c2)cc1	AO-476/43421029	AO-476/43421029;Row205314	341.131031	1.5133599999999998	positive	mcescaf	pluskal_nencka_mce_5000_A18_id
BXGBCLHAKDIDEC-UHFFFAOYSA-N	BXGBCLHAKDIDEC	CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Br)cc2)n1	CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Br)cc2)n1	N-{3-[(4-bromobenzyl)sulfonyl]-1H-1,2,4-triazol-5-yl}acetamide	N-{3-[(4-bromobenzyl)sulfonyl]-1H-1,2,4-triazol-5-yl}acetamide;STK897597;AKOS002153826;AP-853/41861975;Row221351	357.973523	0.95617	negative	mcescaf	pluskal_nencka_mce_5000_A18_id
YDVSALCTTSMOJH-UHFFFAOYSA-N	YDVSALCTTSMOJH	CC1=CC(C)(C)N(CC(=O)c2ccccc2)c2c1cc(C)cc2	CC1=CC(C)(C)N(CC(=O)c2ccccc2)c2c1cc(C)cc2	Oprea1_009231	Oprea1_009231;Oprea1_148186;HMS1673K02;STK048801;AKOS000645817;BRD-K44915826-001-01-2;1-phenyl-2-(2,2,4,6-tetramethyl-1(2H)-quinolinyl)ethanone;1-phenyl-2-(2,2,4,6-tetramethylquinolin-1(2H)-yl)ethanone;1-PHENYL-2-(2,2,4,6-TETRAMETHYLQUINOLIN-1-YL)ETHANONE;Row129725	305.177964	4.335080000000003	missing	mcescaf	pluskal_nencka_mce_5000_A18_id
SSFPOWGTSSRZDF-UHFFFAOYSA-N	SSFPOWGTSSRZDF	CCc1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccccc4C)no3)C2)s1	CCc1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccccc4C)no3)C2)s1	1706014-00-7	1706014-00-7;5-((1-((5-ethylthiophen-2-yl)sulfonyl)piperidin-3-yl)methyl)-3-(o-tolyl)-1,2,4-oxadiazole;1-[(5-ethylthiophen-2-yl)sulfonyl]-3-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine;AKOS025115651;F6497-1272;5-[[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;Row89479	431.133734	3.660160000000003	positive	mcescaf	pluskal_nencka_mce_5000_A18_id
RMQQLIOYCSOHLB-UHFFFAOYSA-N	RMQQLIOYCSOHLB	COc1ccc(C(=O)NCCc2nnc3ccc(SCc4c(Cl)cc(Cl)cc4)nn23)cc1	COc1ccc(C(=O)NCCc2nnc3ccc(SCc4c(Cl)cc(Cl)cc4)nn23)cc1	872996-30-0	872996-30-0;N-(2-(6-((2,4-dichlorobenzyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)-4-methoxybenzamide;N-[2-(6-{[(2,4-dichlorophenyl)methyl]sulfanyl}-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methoxybenzamide;AKOS024620630;F2007-0338;N-[2-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide;Row94186	487.063651	3.755740000000002	both	mcescaf	pluskal_nencka_mce_5000_A19_id
MOBDNHGEWWAJNC-UHFFFAOYSA-N	MOBDNHGEWWAJNC	Cc1cc(-c2c(-c3ccc(Cl)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(C)s1	Cc1cc(-c2c(-c3ccc(Cl)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(C)s1	6-(4-CHLOROPHENYL)-5-(2,5-DIMETHYLTHIOPHEN-3-YL)-1,3-DIMETHYL-1H,2H,3H,4H,7H-PYRROLO[2,3-D]PYRIMIDINE-2,4-DIONE	6-(4-CHLOROPHENYL)-5-(2,5-DIMETHYLTHIOPHEN-3-YL)-1,3-DIMETHYL-1H,2H,3H,4H,7H-PYRROLO[2,3-D]PYRIMIDINE-2,4-DIONE;HMS3533L19;AKOS005019363	399.080825	4.732940000000003	missing	mcescaf	pluskal_nencka_mce_5000_A19_id
BFXJDDGFWOLPBZ-UHFFFAOYSA-N	BFXJDDGFWOLPBZ	CC(C)Nc1c2cc(I)ccc2ncn1	CC(C)Nc1c2cc(I)ccc2ncn1	6-iodo-N-(propan-2-yl)quinazolin-4-amine	6-iodo-N-(propan-2-yl)quinazolin-4-amine;6-iodo-N-propan-2-ylquinazolin-4-amine;455888-82-1;Oprea1_558769;SCHEMBL13283265;C11H12IN3;MFCD03538058;AKOS002256470;Row223001	313.007595	2.24567	both	mcescaf	pluskal_nencka_mce_5000_A19_id
SQDUHNNBULODLI-UHFFFAOYSA-N	SQDUHNNBULODLI	COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1	COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1	methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate	methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate;methyl 4-{[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoate;354550-56-4;ChemDiv1_007617;Oprea1_386083;MLS000779744;CHEMBL1460927;HMS608K05;DTXSID101326519;HMS2800P08;STK841348;AKOS001637023;SMR000419927;SR-01000465050;SR-01000465050-1;4-(4-Dimethylamino-6-methylsulfanyl-[1,3,5]triazin-2-yloxy)-benzoic acid methyl ester;Row163488	320.094311	0.7702499999999997	positive	mcescaf	pluskal_nencka_mce_5000_A19_id
XVLIWLFCWJSZIO-UHFFFAOYSA-N	XVLIWLFCWJSZIO	Cc1c(NC(=O)C2CCN(C(=O)c3cccn3-c3cnccc3)CC2)ccc(Br)c1	Cc1c(NC(=O)C2CCN(C(=O)c3cccn3-c3cnccc3)CC2)ccc(Br)c1	N-(4-BROMO-2-METHYLPHENYL)-1-[1-(PYRIDIN-3-YL)-1H-PYRROLE-2-CARBONYL]PIPERIDINE-4-CARBOXAMIDE	N-(4-BROMO-2-METHYLPHENYL)-1-[1-(PYRIDIN-3-YL)-1H-PYRROLE-2-CARBONYL]PIPERIDINE-4-CARBOXAMIDE;HMS3484A19;AKOS021873428	466.100438	3.7540800000000014	both	mcescaf	pluskal_nencka_mce_5000_A19_id
VVQYQTMNXFHZGL-UHFFFAOYSA-N	VVQYQTMNXFHZGL	COC(=O)c1ccccc1NC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	COC(=O)c1ccccc1NC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	methyl 2-[({4-[bis(4-fluorophenyl)methyl]-1-piperazinyl}acetyl)amino]benzoate	methyl 2-[({4-[bis(4-fluorophenyl)methyl]-1-piperazinyl}acetyl)amino]benzoate;AI-204/43293283;methyl 2-[[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate;Row139547	479.202048	3.552360000000002	positive	mcescaf	pluskal_nencka_mce_5000_A19_id
PTOYPKALJJIYOA-UHFFFAOYSA-N	PTOYPKALJJIYOA	COc1ccccc1CCNC(=O)c1cn(C)c2c1[nH]c(=O)n(-c1ccc(Cl)cc1)c2=O	COc1ccccc1CCNC(=O)c1cn(C)c2c1[nH]c(=O)n(-c1ccc(Cl)cc1)c2=O	921851-30-1	921851-30-1;3-(4-chlorophenyl)-N-(2-methoxyphenethyl)-5-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;3-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;AKOS024628612;F2204-0138;Row98398	452.125133	3.261520000000001	both	mcescaf	pluskal_nencka_mce_5000_A19_id
YOWHANNOAAEALQ-UHFFFAOYSA-N	YOWHANNOAAEALQ	CC1(C)CC(NC(=O)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)F)C1	CC1(C)CC(NC(=O)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)F)C1	2,2,2-trifluoro-N-({1,3,3-trimethyl-5-[(trifluoroacetyl)amino]cyclohexyl}methyl)acetamide	2,2,2-trifluoro-N-({1,3,3-trimethyl-5-[(trifluoroacetyl)amino]cyclohexyl}methyl)acetamide;YOWHANNOAAEALQ-UHFFFAOYSA-N;STK452555;AKOS003300832;AKOS022163521;2,2,2-trifluoro-N-[[1,3,3-trimethyl-5-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl]acetamide;AK-968/40707969;SR-01000256617;SR-01000256617-1;Row158516	362.142897	2.928400000000001	both	mcescaf	pluskal_nencka_mce_5000_A19_id
GPHUIHSVIZWNAT-UHFFFAOYSA-N	GPHUIHSVIZWNAT	CC1CCN(c2cc(C(=O)c3ccc(Cl)cc3)cc(N)c2)CC1	CC1CCN(c2cc(C(=O)c3ccc(Cl)cc3)cc(N)c2)CC1	AKOS000278603	AKOS000278603;AU-059/43515432;[3-amino-5-(4-methyl-1-piperidinyl)phenyl](4-chlorophenyl)methanone;Row239652	328.134241	3.518860000000002	positive	mcescaf	pluskal_nencka_mce_5000_A20_id
AVHQSUKHXDQQSC-UHFFFAOYSA-N	AVHQSUKHXDQQSC	COC(=O)c1c(NC(=O)CCN2CCN(c3cccc(C)c3)C(C)C2)c2c(cccc2OC)[nH]1	COC(=O)c1c(NC(=O)CCN2CCN(c3cccc(C)c3)C(C)C2)c2c(cccc2OC)[nH]1	STL342643	STL342643;AKOS022127258;methyl 4-methoxy-3-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate;methyl 4-methoxy-3-({3-[3-methyl-4-(3-methylphenyl)-1-piperazinyl]propanoyl}amino)-1H-indole-2-carboxylate;methyl 4-methoxy-3-({3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propanoyl}amino)-1H-indole-2-carboxylate;Row193491	464.242356	2.04935	both	mcescaf	pluskal_nencka_mce_5000_A20_id
UBYKKSNRJIVBEI-UHFFFAOYSA-N	UBYKKSNRJIVBEI	CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1	CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1	ethyl 5-ethyl-2-{[3-(morpholin-4-yl)propanoyl]amino}thiophene-3-carboxylate	ethyl 5-ethyl-2-{[3-(morpholin-4-yl)propanoyl]amino}thiophene-3-carboxylate;ethyl 5-ethyl-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate;Oprea1_016052;Oprea1_207375;STK279976;AKOS000511493;AH-262/33341023;ethyl 5-ethyl-2-{[3-(4-morpholinyl)propanoyl]amino}-3-thiophenecarboxylate;ETHYL 5-ETHYL-2-[3-(MORPHOLIN-4-YL)PROPANAMIDO]THIOPHENE-3-CARBOXYLATE;Row134821	340.145678	1.6579699999999995	positive	mcescaf	pluskal_nencka_mce_5000_A20_id
YMAUKZYHCJAXOJ-UHFFFAOYSA-N	YMAUKZYHCJAXOJ	Cc1cc(C)c2c(=O)n(C(=O)c3ccc(Cl)cc3)sc2n1	Cc1cc(C)c2c(=O)n(C(=O)c3ccc(Cl)cc3)sc2n1	724708-97-8	724708-97-8;2-(4-chlorobenzoyl)-4,6-dimethyl-2H,3H-[1,2]thiazolo[5,4-b]pyridin-3-one;2-(4-chlorobenzoyl)-4,6-dimethylisothiazolo[5,4-b]pyridin-3(2H)-one;2-(4-chlorobenzoyl)-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one;HMS1664N13;CCG-48027;CS-0236407;D96371;EN300-1708574;AO-476/43362745;SR-01000003594;SR-01000003594-1;SR-01000003594-2	318.022976	3.7240800000000016	missing	mcescaf	pluskal_nencka_mce_5000_A20_id
GCLURMGOFQYPMX-UHFFFAOYSA-N	GCLURMGOFQYPMX	Cc1noc(-c2cncnc2Nc2cc(C)c(Br)cc2)n1	Cc1noc(-c2cncnc2Nc2cc(C)c(Br)cc2)n1	N-(4-bromo-3-methylphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine	N-(4-bromo-3-methylphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine;2034243-34-8;AKOS026687450;F6240-7169;Row76611	345.022522	2.39888	positive	mcescaf	pluskal_nencka_mce_5000_A20_id
CWOLYEAWYFDDKD-UHFFFAOYSA-N	CWOLYEAWYFDDKD	CCOC(=O)c1c(NC2=NCCCCC2)c(C(N)=O)c(C)s1	CCOC(=O)c1c(NC2=NCCCCC2)c(C(N)=O)c(C)s1	ethyl 4-(aminocarbonyl)-3-(2-azepanylideneamino)-5-methyl-2-thiophenecarboxylate	ethyl 4-(aminocarbonyl)-3-(2-azepanylideneamino)-5-methyl-2-thiophenecarboxylate;ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate;352555-30-7;MLS000039223;CHEMBL1578320;HMS2461I04;STK526554;AKOS005459774;SMR000036373;AH-262/37288015;SR-01000222157;SR-01000222157-1;ethyl 3-[(2Z)-azepan-2-ylideneamino]-4-carbamoyl-5-methylthiophene-2-carboxylate;Row134999	323.130363	2.17178	both	mcescaf	pluskal_nencka_mce_5000_A20_id
NMZCKAXEXHHLDH-UHFFFAOYSA-N	NMZCKAXEXHHLDH	C#CCSc1nc2ccccc2c2nc(-c3cnccc3)nn12	C#CCSc1nc2ccccc2c2nc(-c3cnccc3)nn12	HMS3469K03	HMS3469K03;STK292063;AKOS002322166;5-(prop-2-yn-1-ylsulfanyl)-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-c]quinazoline;5-(prop-2-yn-1-ylthio)-2-pyridin-3-yl[1,2,4]triazolo[1,5-c]quinazoline;2-PROPYNYL [2-(3-PYRIDYL)[1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-YL] SULFIDE;3-[5-(prop-2-yn-1-ylsulfanyl)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pyridine	317.073516	1.93414	positive	mcescaf	pluskal_nencka_mce_5000_A20_id
WDCXKSRXHGIBMH-UHFFFAOYSA-N	WDCXKSRXHGIBMH	O=c1oc2c(cc(Cl)cc2)cc1C1=Nn2c(nc3ccccc3c2=O)SC1	O=c1oc2c(cc(Cl)cc2)cc1C1=Nn2c(nc3ccccc3c2=O)SC1	3-(6-chloro-2-oxo-2H-chromen-3-yl)-2H,6H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one	3-(6-chloro-2-oxo-2H-chromen-3-yl)-2H,6H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one;Oprea1_723182;3-(6-chloro-2-oxochromen-3-yl)-2H-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one;AB00112672-01;AQ-968/42007727;Row232260	395.01314	4.294620000000002	missing	mcescaf	pluskal_nencka_mce_5000_A20_id
YWPRFBXYGDXTKV-UHFFFAOYSA-N	YWPRFBXYGDXTKV	O=C1CC(c2ccccc2)Cc2c1c(O)c(-c1ccccc1)c(=O)[nH]2	O=C1CC(c2ccccc2)Cc2c1c(O)c(-c1ccccc1)c(=O)[nH]2	AE-406/41056714	AE-406/41056714;4-hydroxy-3,7-diphenyl-7,8-dihydro-2,5(1H,6H)-quinolinedione;Row105590	331.120843	3.553530000000002	both	mcescaf	pluskal_nencka_mce_5000_A21_id
FTOJBALCTWZQGM-UHFFFAOYSA-N	FTOJBALCTWZQGM	Cc1c(C)cc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1	Cc1c(C)cc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1	941922-58-3	941922-58-3;1-(tert-butyl)-3-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)urea;1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea;3-tert-butyl-1-{[1-(3,4-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}urea;AKOS024626016;VU0494659-1;SR-01000910445;SR-01000910445-1;F2072-0001;Row83574	302.185509	1.5226999999999995	both	mcescaf	pluskal_nencka_mce_5000_A21_id
OGYIOACWCWIMCB-UHFFFAOYSA-N	OGYIOACWCWIMCB	COc1cc2c(cc1)c(=O)cc(-c1cc(Br)cc3c1OCOC3)o2	COc1cc2c(cc1)c(=O)cc(-c1cc(Br)cc3c1OCOC3)o2	147723-12-4	147723-12-4;2-(6-bromo-4H-benzo[d][1,3]dioxin-8-yl)-7-methoxy-4H-chromen-4-one;2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methoxy-4H-chromen-4-one;Oprea1_510121;F0196-0860;2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methoxychromen-4-one;STK888757;AKOS001690147;CCG-118600;SR-01000087672;SR-01000087672-1;2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methoxy-4H-chromen-4-one;Row91505	387.994636	3.209520000000002	positive	mcescaf	pluskal_nencka_mce_5000_A21_id
USLJNRHZMUHXEP-UHFFFAOYSA-N	USLJNRHZMUHXEP	CNC(=O)c1nccc(Nc2c(F)cc(Oc3cc(C(=O)NC)ncc3)cc2)c1	CNC(=O)c1nccc(Nc2c(F)cc(Oc3cc(C(=O)NC)ncc3)cc2)c1	1855006-12-0	1855006-12-0;4-(3-fluoro-4-((2-(methylcarbamoyl)pyridin-4-yl)amino)phenoxy)-N-methylpicolinamide;RV6UQ6V2Q5;4-[2-fluoro-4-[2-(methylcarbamoyl)pyridin-4-yl]oxyanilino]-N-methylpyridine-2-carboxamide;4-(3-Fluoro-4-((2-(methylcarbamoyl)pyridin-4-yl)amino)phenoxy)-N-methylpyridine-2-carboxamide;Regorafenib monohydrate impurity C [EP];UNII-RV6UQ6V2Q5;SCHEMBL2560625;CS-M2814;D77494;REGORAFENIB MONOHYDRATE IMPURITY C [EP IMPURITY]	395.139368	1.0753399999999995	both	mcescaf	pluskal_nencka_mce_5000_A21_id
DZWXFJLWJABUHC-UHFFFAOYSA-N	DZWXFJLWJABUHC	O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1c(Cl)c(Cl)ccc1	O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1c(Cl)c(Cl)ccc1	2,3-dichloro-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide	2,3-dichloro-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide;2,3-dichloro-N-{[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl}benzamide;STK023948;AKOS000475957;AP-970/41680339;N-(2,3-dichlorobenzoyl)-N'-[4-(4-morpholinylmethyl)phenyl]thiourea;Row224879	423.057503	3.4623700000000017	both	mcescaf	pluskal_nencka_mce_5000_A21_id
YIFXQLQWWPSRLF-UHFFFAOYSA-N	YIFXQLQWWPSRLF	Cc1c(C)sc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)n1	Cc1c(C)sc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)n1	1351613-65-4	1351613-65-4;2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)(methyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide;AKOS024540254;VU0537913-1;F6225-1021;2-((4,7-dimethylbenzo[d]thiazol-2-yl)(methyl)amino)-N-(4,5-dimethylthiazol-2-yl)acetamide;Row87965	360.107853	2.6529000000000007	both	mcescaf	pluskal_nencka_mce_5000_A21_id
YYNCFKAMGRHVRN-UHFFFAOYSA-N	YYNCFKAMGRHVRN	Cc1cc(=O)oc2c1c(C)nn2-c1c(Cl)ccc(Cl)c1	Cc1cc(=O)oc2c1c(C)nn2-c1c(Cl)ccc(Cl)c1	312621-02-6	312621-02-6;1-(2,5-dichlorophenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one;1-(2,5-dichlorophenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6-one;PYRANO[2,3-C]PYRAZOL-6(1H)-ONE,1-(2,5-DICHLOROPHENYL)-3,4-DIMETHYL-;CBMicro_043701;Oprea1_250661;Oprea1_640020;STL331454;AKOS000437325;BIM-0043696.P001;N10054;AK-968/36977157;1-(2,5-DICHLOROPHENYL)-3,4-DIMETHYL-1H,6H-PYRANO[2,3-C]PYRAZOL-6-ONE;Row156578	308.011933	4.074380000000002	positive	mcescaf	pluskal_nencka_mce_5000_A21_id
RVWUYWYTAUFLIC-UHFFFAOYSA-N	RVWUYWYTAUFLIC	Cc1cc(C(F)(F)F)nn1CC(=O)Nc1c(C#N)c2c(CC(C(C)(C)C)CC2)s1	Cc1cc(C(F)(F)F)nn1CC(=O)Nc1c(C#N)c2c(CC(C(C)(C)C)CC2)s1	N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide	N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide;RVWUYWYTAUFLIC-UHFFFAOYSA-N;SCHEMBL3279352;STK331182;AKOS000556964;AKOS021737600;N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;EU-0060346;AK-968/37129042;SR-01000551027;SR-01000551027-1;BRD-A31850127-001-01-4;N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide;N-[6-(TERT-BUTYL)-3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL]-2-[5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]ACETAMIDE;Row156845	424.154467	4.279040000000004	both	mcescaf	pluskal_nencka_mce_5000_A21_id
FXKUPAGEXVLVEV-UHFFFAOYSA-N	FXKUPAGEXVLVEV	COC(=O)CCc1c(-c2ccc(OC)cc2)nc(Nc2c(C)[nH]nc2C)s1	COC(=O)CCc1c(-c2ccc(OC)cc2)nc(Nc2c(C)[nH]nc2C)s1	AKOS001106119	AKOS001106119;Z57686383;methyl 3-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-(4-methoxyphenyl)-1,3-thiazol-5-yl}propanoate	386.141262	2.24006	positive	mcescaf	pluskal_nencka_mce_5000_A22_id
OTEOTLJBAUGFKX-OGLMXYFKSA-N	OTEOTLJBAUGFKX	COc1ccc(CC(=O)Nc2ccc(C(C)=NNC(=O)Cc3ccc(Br)cc3)cc2)cc1	COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1	N-(4-{N-[(4-bromophenyl)acetyl]ethanehydrazonoyl}phenyl)-2-(4-methoxyphenyl)acetamide	N-(4-{N-[(4-bromophenyl)acetyl]ethanehydrazonoyl}phenyl)-2-(4-methoxyphenyl)acetamide;STK453798;AKOS003294712;AK-968/40641738;N-[4-[(E)-N-[[2-(4-bromophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-(4-methoxyphenyl)acetamide;N-{4-[(1E)-1-{2-[(4-bromophenyl)acetyl]hydrazinylidene}ethyl]phenyl}-2-(4-methoxyphenyl)acetamide;Row158170	493.100104	3.7146500000000016	positive	mcescaf	pluskal_nencka_mce_5000_A22_id
OGBHLHHGZVBFOH-UHFFFAOYSA-N	OGBHLHHGZVBFOH	O=C(Cc1cccc2ccccc12)NCc1c2CCCCn2nc1	O=C(Cc1cccc2ccccc12)NCc1c2CCCCn2nc1	2034336-69-9	2034336-69-9;2-(naphthalen-1-yl)-N-((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)acetamide;2-(naphthalen-1-yl)-N-({4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-yl}methyl)acetamide;AKOS025323217;F6513-5628;2-naphthalen-1-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)acetamide;Row80172	319.168462	2.638950000000001	positive	mcescaf	pluskal_nencka_mce_5000_A22_id
USEFEKIFGMLTIB-UHFFFAOYSA-N	USEFEKIFGMLTIB	O=S(=O)(Cc1c(F)ccc(F)c1)Nc1cc2ccnn2cc1	O=S(=O)(Cc1c(F)ccc(F)c1)Nc1cc2ccnn2cc1	2034339-30-3	2034339-30-3;1-(2,5-difluorophenyl)-N-(pyrazolo[1,5-a]pyridin-5-yl)methanesulfonamide;1-(2,5-difluorophenyl)-N-{pyrazolo[1,5-a]pyridin-5-yl}methanesulfonamide;AKOS025322876;F6512-1008;1-(2,5-difluorophenyl)-N-pyrazolo[1,5-a]pyridin-5-ylmethanesulfonamide;Row75900	323.054004	1.90487	both	mcescaf	pluskal_nencka_mce_5000_A22_id
GMEGENGLRRNJHR-UHFFFAOYSA-N	GMEGENGLRRNJHR	CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C	CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C	2034262-33-2	2034262-33-2;1-((6-fluoro-1,3-dimethyl-2,2-dioxido-1,3-dihydrobenzo[c][1,2,5]thiadiazol-5-yl)amino)-2-methyl-1-oxopropan-2-yl acetate;[1-[(5-fluoro-1,3-dimethyl-2,2-dioxo-2lambda6,1,3-benzothiadiazol-6-yl)amino]-2-methyl-1-oxopropan-2-yl] acetate;1-[(6-fluoro-1,3-dimethyl-2,2-dioxo-1,3-dihydro-2lambda6,1,3-benzothiadiazol-5-yl)carbamoyl]-1-methylethyl acetate;AKOS032465805;F6510-3345;Row60896	359.09512	0.0948700000000002	negative	mcescaf	pluskal_nencka_mce_5000_A22_id
DGFBUHBRHOJHKD-UHFFFAOYSA-N	DGFBUHBRHOJHKD	CCc1ccc(NC(=O)Cn2nc3cc(C)nc(Nc4cc(C)c(F)cc4)n3c2=O)cc1	CCc1ccc(NC(=O)Cn2nc3cc(C)nc(Nc4cc(C)c(F)cc4)n3c2=O)cc1	1251698-62-0	1251698-62-0;N-(4-ethylphenyl)-2-{5-[(4-fluoro-3-methylphenyl)amino]-7-methyl-3-oxo-2H,3H-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl}acetamide;CHEMBL4585368;AKOS021807526;F3406-9583;N-(4-ethylphenyl)-2-(5-((4-fluoro-3-methylphenyl)amino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl)acetamide;N-(4-ethylphenyl)-2-[5-(4-fluoro-3-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide;N~1~-(4-ethylphenyl)-2-[5-(4-fluoro-3-methylanilino)-7-methyl-3-oxo[1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide	434.186652	2.9713600000000016	positive	mcescaf	pluskal_nencka_mce_5000_A22_id
KSLXCQVQZMCEPY-UHFFFAOYSA-N	KSLXCQVQZMCEPY	CCCc1nc2c3c(C)cc(C)nc3nn2c(N2CCOCC2)c1	CCCc1nc2c3c(C)cc(C)nc3nn2c(N2CCOCC2)c1	879570-41-9	879570-41-9;4-(8,10-dimethyl-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-yl)morpholine;11,13-dimethyl-6-(morpholin-4-yl)-4-propyl-3,7,8,10-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaene;4-(11,13-dimethyl-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)morpholine;F3348-0818;STK850416;AKOS002299098;VU0611894-1;Z432420510;8,10-dimethyl-4-(morpholin-4-yl)-2-propylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine;Row84553	325.19026	1.4960699999999998	positive	mcescaf	pluskal_nencka_mce_5000_A22_id
VRXZHZLPIYFKDW-UHFFFAOYSA-N	VRXZHZLPIYFKDW	O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1n[nH]c(C2CCC2)n1	O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1n[nH]c(C2CCC2)n1	Row194470	Row194470	338.149124	1.8614399999999995	both	mcescaf	pluskal_nencka_mce_5000_A22_id
ZPYNAHTZNISFMM-LSHDLFTRSA-N	ZPYNAHTZNISFMM	O=C(NN=Cc1ccc(COc2ccc(Br)cc2)o1)c1cc2c(cc1)OCO2	O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1cc2c(cc1)OCO2	MLS001240031	MLS001240031;CHEMBL3192339;N'-({5-[(4-bromophenoxy)methyl]-2-furyl}methylene)-1,3-benzodioxole-5-carbohydrazide;REGID_for_CID_6874712;AKOS003300527;SMR000673344;Row159164	442.016434	2.5623400000000007	both	mcescaf	pluskal_nencka_mce_5000_B3_id
RYYBKIFJCYSJMZ-UHFFFAOYSA-N	RYYBKIFJCYSJMZ	O=C(NCCn1nnc2c(cc(F)cc2)c1=O)c1nc2ccccc2nc1	O=C(NCCn1nnc2c(cc(F)cc2)c1=O)c1nc2ccccc2nc1	1903046-86-5	1903046-86-5;N-(2-(6-fluoro-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)ethyl)quinoxaline-2-carboxamide;N-[2-(6-fluoro-4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)ethyl]quinoxaline-2-carboxamide;AKOS025389897;F6524-1089;N-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]quinoxaline-2-carboxamide;Row81103	364.108402	1.2921399999999996	positive	mcescaf	pluskal_nencka_mce_5000_B3_id
SFGNQSCLGFRKRI-UHFFFAOYSA-N	SFGNQSCLGFRKRI	CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1	CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1	1705495-81-3	1705495-81-3;8-(3,4-diethoxybenzoyl)-8-azabicyclo[3.2.1]oct-2-ene;(1R,5S)-8-azabicyclo[3.2.1]oct-2-en-8-yl(3,4-diethoxyphenyl)methanone;CHEMBL5007060;AKOS025100707;F6471-2757;8-azabicyclo[3.2.1]oct-2-en-8-yl-(3,4-diethoxyphenyl)methanone;Row65567	301.167794	2.437570000000001	positive	mcescaf	pluskal_nencka_mce_5000_B3_id
FXWNSRDURXATQD-UHFFFAOYSA-N	FXWNSRDURXATQD	CC1CCCCN1C(=O)c1cccc(COc2ccccc2Cl)c1	CC1CCCCN1C(=O)c1cccc(COc2ccccc2Cl)c1	2-chlorophenyl 3-[(2-methyl-1-piperidinyl)carbonyl]benzyl ether	2-chlorophenyl 3-[(2-methyl-1-piperidinyl)carbonyl]benzyl ether;Oprea1_227449;[3-[(2-chlorophenoxy)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone;STK958622;AKOS003792317;AK-968/14003706;{3-[(2-chlorophenoxy)methyl]phenyl}(2-methylpiperidin-1-yl)methanone;Row153610	343.133907	4.361770000000004	positive	mcescaf	pluskal_nencka_mce_5000_B3_id
BHBWNYBKKMRJJJ-UHFFFAOYSA-N	BHBWNYBKKMRJJJ	CC(CN1CCN(CC(c2ccc(F)cc2)N2CCCC2)CC1)C(=O)c1ccccc1	CC(CN1CCN(CC(c2ccc(F)cc2)N2CCCC2)CC1)C(=O)c1ccccc1	3-{4-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}-2-methyl-1-phenyl-1-propanone	3-{4-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}-2-methyl-1-phenyl-1-propanone;AKOS005065932;AE-641/30109003;3-[4-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one;Row107063	423.268591	3.989780000000003	positive	mcescaf	pluskal_nencka_mce_5000_B3_id
WHLQQOPJXRTWRO-UHFFFAOYSA-N	WHLQQOPJXRTWRO	CCc1cc2c(s1)sc(C(=O)Nc1ccccc1F)c2	CCc1cc2c(s1)sc(C(=O)Nc1ccccc1F)c2	MLS000068811	MLS000068811;5-ethyl-N-(2-fluorophenyl)thieno[2,3-b]thiophene-2-carboxamide;2-ethyl-N-(2-fluorophenyl)thieno[2,3-b]thiophene-5-carboxamide;SMR000036619;354795-64-5;Oprea1_760225;cid_664493;CHEMBL1363228;BDBM40343;HMS2440I20;STL345020;AKOS022109836;AO-364/37357003;2-ethyl-N-(2-fluorophenyl)-5-thieno[2,3-b]thiophenecarboxamide;Row198481	305.034434	3.9981500000000016	positive	mcescaf	pluskal_nencka_mce_5000_B3_id
HGKPSGZLMPHHTF-UHFFFAOYSA-N	HGKPSGZLMPHHTF	CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2	CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2	N-(3-(dimethylamino)propyl)-2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)benzamide	N-(3-(dimethylamino)propyl)-2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)benzamide;AKOS002349693;N-[3-(dimethylamino)propyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)benzamide;AB00682227-01;F3097-4756;Row233962	326.210661	2.0928499999999994	both	mcescaf	pluskal_nencka_mce_5000_B3_id
AFDYTPVYIGERJS-UHFFFAOYSA-N	AFDYTPVYIGERJS	O=C(Nc1ccccc1-n1nc2ccccc2n1)Nc1ccccc1-n1nc2ccccc2n1	O=C(Nc1ccccc1-n1nc2ccccc2n1)Nc1ccccc1-n1nc2ccccc2n1	AK-830/40406178	AK-830/40406178;N,N'-bis[2-(2H-1,2,3-benzotriazol-2-yl)phenyl]urea;Row144206	446.160357	2.800320000000001	missing	mcescaf	pluskal_nencka_mce_5000_B3_id
IHAIYOGELMKVIP-UHFFFAOYSA-N	IHAIYOGELMKVIP	CCc1c2[nH]c3c(CCOC3(CC)CC(=O)NCC3CC(=O)N(Cc4ccccc4)C3)c2ccc1	CCc1c2[nH]c3c(CCOC3(CC)CC(=O)NCC3CC(=O)N(Cc4ccccc4)C3)c2ccc1	2415602-39-8	2415602-39-8;N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetamide;AKOS040708028;N-[(1-Benzyl-5-oxopyrrolidin-3-yl)methyl]-2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetamide;Row93000	473.267842	3.8160400000000014	both	mcescaf	pluskal_nencka_mce_5000_B4_id
QOKIZVXGRKYDIS-UHFFFAOYSA-N	QOKIZVXGRKYDIS	O=C(CN1C(=O)C2CCCCN2c2c1cc(S(=O)(=O)N1CCCC1)cc2)NCC1COCCO1	O=C(CN1C(=O)C2CCCCN2c2c1cc(S(=O)(=O)N1CCCC1)cc2)NCC1COCCO1	N-[(1,4-DIOXAN-2-YL)METHYL]-2-[6-OXO-3-(PYRROLIDINE-1-SULFONYL)-5H,6H,6AH,7H,8H,9H,10H-PYRIDO[1,2-A]QUINOXALIN-5-YL]ACETAMIDE	N-[(1,4-DIOXAN-2-YL)METHYL]-2-[6-OXO-3-(PYRROLIDINE-1-SULFONYL)-5H,6H,6AH,7H,8H,9H,10H-PYRIDO[1,2-A]QUINOXALIN-5-YL]ACETAMIDE;AKOS021971536	492.204256	-0.1610299999999953	both	mcescaf	pluskal_nencka_mce_5000_B4_id
PNGNXUXNRUYHEL-UHFFFAOYSA-N	PNGNXUXNRUYHEL	COc1cc2nc(SCC(=O)Nc3nc4c(ccc(C)c4)s3)c(C#N)cc2cc1	COc1cc2nc(SCC(=O)Nc3nc4c(ccc(C)c4)s3)c(C#N)cc2cc1	2-[(3-cyano-7-methoxy-2-quinolinyl)sulfanyl]-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide	2-[(3-cyano-7-methoxy-2-quinolinyl)sulfanyl]-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide;Oprea1_351001;Oprea1_757397;2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide;AG-690/40754161;Row133828	420.071468	2.8467100000000016	both	mcescaf	pluskal_nencka_mce_5000_B4_id
HSVIVYQEJKMMNY-UHFFFAOYSA-N	HSVIVYQEJKMMNY	CCc1nnc(-c2cc(I)c(OC)cc2)o1	CCc1nnc(-c2cc(I)c(OC)cc2)o1	2-ethyl-5-(3-iodo-4-methoxyphenyl)-1,3,4-oxadiazole	2-ethyl-5-(3-iodo-4-methoxyphenyl)-1,3,4-oxadiazole;STK329115;AKOS000496344;AN-329/42343528;4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-iodophenyl methyl ether;Row171834	329.986526	2.01506	positive	mcescaf	pluskal_nencka_mce_5000_B4_id
YJVACXJBQCEFNY-UHFFFAOYSA-N	YJVACXJBQCEFNY	Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1	Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1	N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide	N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide;STK959049;AKOS001698085;AKOS022005432;CCG-116024;N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide;N~2~-METHYL-5-(4-METHYLPHENYL)-7-(TRIFLUOROMETHYL)-N~2~-[(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)METHYL]-4,5,6,7-TETRAHYDROPYRAZOLO[1,5-A]PYRIMIDINE-2-CARBOXAMIDE;Row154317	460.219844	3.7654900000000016	positive	mcescaf	pluskal_nencka_mce_5000_B4_id
NZQLYPYIXPVKDD-UHFFFAOYSA-N	NZQLYPYIXPVKDD	O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F	O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F	[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone	[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone;3-(4-chlorophenyl)-1-(2-hydroxybenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol;AKOS000550289;EU-0079206;AG-670/14593155;[3-(4-Chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](2-hydroxyphenyl)methanone;Row121176	384.048855	2.974870000000001	negative	mcescaf	pluskal_nencka_mce_5000_B4_id
GREXDTSPJZUSJC-UHFFFAOYSA-N	GREXDTSPJZUSJC	Clc1cc2nc(NCc3ccccn3)c(Cl)nc2cc1	Clc1cc2nc(NCc3ccccn3)c(Cl)nc2cc1	3,7-dichloro-N-(2-pyridinylmethyl)-2-quinoxalinamine	3,7-dichloro-N-(2-pyridinylmethyl)-2-quinoxalinamine;3,7-dichloro-N-(pyridin-2-ylmethyl)quinoxalin-2-amine;Oprea1_102154;AI-204/31690029;Row138708	304.028252	3.0799600000000016	positive	mcescaf	pluskal_nencka_mce_5000_B4_id
OHQKEFOENZHFAL-UHFFFAOYSA-N	OHQKEFOENZHFAL	CC(=O)Oc1c(Cc2ccc(Cl)cc2)c(=O)n2CCSc2n1	CC(=O)Oc1c(Cc2ccc(Cl)cc2)c(=O)n2CCSc2n1	6-(4-chlorobenzyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl acetate	6-(4-chlorobenzyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl acetate;83277-28-5;[6-[(4-chlorophenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-yl] acetate;STK299163;AKOS005428846;AO-022/43452645;6-(4-chlorobenzyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-7-yl acetate;Row192577	336.033541	2.738550000000001	missing	mcescaf	pluskal_nencka_mce_5000_B5_id
PQVHLIFAUKMJML-UHFFFAOYSA-N	PQVHLIFAUKMJML	CN(C)C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)oc2ccccc23)CC1	CN(C)C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)oc2ccccc23)CC1	4-(dibenzo[b,d]furan-2-ylsulfonyl)-N,N-dimethyl-1-piperazinecarboxamide	4-(dibenzo[b,d]furan-2-ylsulfonyl)-N,N-dimethyl-1-piperazinecarboxamide;4-dibenzofuran-2-ylsulfonyl-N,N-dimethylpiperazine-1-carboxamide;AKOS003277902;AO-080/42479639;Row195782	387.125277	1.6090500000000003	positive	mcescaf	pluskal_nencka_mce_5000_B5_id
FZLIFLROIOTZCL-UHFFFAOYSA-N	FZLIFLROIOTZCL	Cc1c(C)c(=O)n2[nH]c(NC(=O)c3ccccc3F)nc2n1	Cc1c(C)c(=O)n2[nH]c(NC(=O)c3ccccc3F)nc2n1	2-fluoro-N-(7-hydroxy-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide	2-fluoro-N-(7-hydroxy-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide;N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide;878450-33-0;N-(5,6-dimethyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide;STK222557;STK709370;AKOS000640362;AKOS001520190;AO-022/43453290;2-FLUORO-N-{7-HYDROXY-5,6-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL}BENZAMIDE;N-(5,6-dimethyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide;Row192880	301.097503	1.5667799999999998	both	mcescaf	pluskal_nencka_mce_5000_B5_id
YCARPPJTBWBPDJ-UHFFFAOYSA-N	YCARPPJTBWBPDJ	Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1	Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1	941967-36-8	941967-36-8;N-(4-(benzo[d]oxazol-2-yl)phenyl)-4-tosylbutanamide;N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-methylbenzenesulfonyl)butanamide;AKOS024469187;VU0500592-1;F2814-1024;N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)sulfonylbutanamide;Row101937	434.130028	3.644050000000002	both	mcescaf	pluskal_nencka_mce_5000_B5_id
NZAGTSBDUAJJGL-UHFFFAOYSA-N	NZAGTSBDUAJJGL	CCOC(=O)c1cnc(SC)nc1N1CC(=O)N(C(=O)OC(C)(C)C)CC12CCCCC2	CCOC(=O)c1cnc(SC)nc1N1CC(=O)N(C(=O)OC(C)(C)C)CC12CCCCC2	tert-Butyl 1-(5-(ethoxycarbonyl)-2-(methylthio)pyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate	tert-Butyl 1-(5-(ethoxycarbonyl)-2-(methylthio)pyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate;2170746-96-8;SCHEMBL20957560;CS-0064720;E80931;tert-butyl 1-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate	464.209341	3.118470000000001	positive	mcescaf	pluskal_nencka_mce_5000_B5_id
DDBHATPDKFLXIG-UHFFFAOYSA-N	DDBHATPDKFLXIG	O=C(Nc1nnc(SCCN2CCCC2)cc1)c1cc(F)ccc1	O=C(Nc1nnc(SCCN2CCCC2)cc1)c1cc(F)ccc1	1021120-25-1	1021120-25-1;3-fluoro-N-(6-((2-(pyrrolidin-1-yl)ethyl)thio)pyridazin-3-yl)benzamide;3-fluoro-N-(6-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyridazin-3-yl)benzamide;AKOS024499523;F5126-0454;3-fluoro-N-[6-(2-pyrrolidin-1-ylethylsulfanyl)pyridazin-3-yl]benzamide;Row73108	346.12636	2.51257	both	mcescaf	pluskal_nencka_mce_5000_B5_id
KIBKMHKWUBUFEX-UHFFFAOYSA-N	KIBKMHKWUBUFEX	CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1	CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1	1005079-54-8	1005079-54-8;(3,5-dimethylpiperidin-1-yl)(1-(methylsulfonyl)piperidin-3-yl)methanone;1-(1-methanesulfonylpiperidine-3-carbonyl)-3,5-dimethylpiperidine;F0918-7436;(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonylpiperidin-3-yl)methanone;AKOS024602219;EU-0031115;SR-01000145048;SR-01000145048-1;Row72141	302.166414	1.1625	positive	mcescaf	pluskal_nencka_mce_5000_B5_id
MHDUECMUOJSQFH-UHFFFAOYSA-N	MHDUECMUOJSQFH	Cc1ccc(CNC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1	Cc1ccc(CNC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1	1105203-26-6	1105203-26-6;3-(3,6-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(4-methylbenzyl)propanamide;AKOS024511847;SR-01000922928;SR-01000922928-1;F5521-0128;3-(3,6-dimethyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(4-methylphenyl)methyl]propanamide;Row68470	315.158292	2.5203800000000003	missing	mcescaf	pluskal_nencka_mce_5000_B5_id
VTZAZJQDVXOLNM-UHFFFAOYSA-N	VTZAZJQDVXOLNM	CSc1nc2c(CCC2)c(N2CCN(c3nc4ccnn4cc3)CC2)n1	CSc1nc2c(CCC2)c(N2CCN(c3nc4ccnn4cc3)CC2)n1	1-[2-(methylsulfanyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]-4-{pyrazolo[1,5-a]pyrimidin-5-yl}piperazine	1-[2-(methylsulfanyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]-4-{pyrazolo[1,5-a]pyrimidin-5-yl}piperazine;2640958-92-3;AKOS040875435;Row72916	367.157915	0.86364	positive	mcescaf	pluskal_nencka_mce_5000_B6_id
ZRNXAMJFQRTITN-UHFFFAOYSA-N	ZRNXAMJFQRTITN	Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(-c2ccccc2)oc1=S	Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(-c2ccccc2)oc1=S	N-(4-bromo-2,6-dimethylphenyl)-2-(5-phenyl-2-thioxo-1,3,4-oxadiazol-3(2H)-yl)acetamide	N-(4-bromo-2,6-dimethylphenyl)-2-(5-phenyl-2-thioxo-1,3,4-oxadiazol-3(2H)-yl)acetamide;N-(4-bromo-2,6-dimethylphenyl)-2-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)acetamide;AO-081/41964789;Row197862	417.01466	4.020580000000003	both	mcescaf	pluskal_nencka_mce_5000_B6_id
KVANGSRRXKJYSW-UHFFFAOYSA-N	KVANGSRRXKJYSW	COc1ccccc1-c1nnc2SC(C(C)(C)C)=CC=Nn21	COc1ccccc1-c1nnc2SC(C(C)(C)C)=CC=Nn21	2-(8-tert-butyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-3-yl)phenyl methyl ether	2-(8-tert-butyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-3-yl)phenyl methyl ether;8-tert-butyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine;875005-75-7;STK283553;AKOS000725706;AN-465/43369065;8-tert-butyl-3-(2-methoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine;Row180519	314.120132	2.872860000000001	positive	mcescaf	pluskal_nencka_mce_5000_B6_id
KYIDPNKZTPLRAT-UHFFFAOYSA-N	KYIDPNKZTPLRAT	Fc1ccc(C2NC(=S)NC3=C2CCc2ccccc32)cc1	Fc1ccc(C2NC(=S)NC3=C2CCc2ccccc32)cc1	4-(4-fluorophenyl)-3,4,5,6-tetrahydrobenzo[h]quinazoline-2(1H)-thione	4-(4-fluorophenyl)-3,4,5,6-tetrahydrobenzo[h]quinazoline-2(1H)-thione;4-(4-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione;128483-25-0;Oprea1_310239;STK081583;AKOS000286652;AKOS022085341;CCG-236856;Row164889	310.093998	3.5378700000000016	positive	mcescaf	pluskal_nencka_mce_5000_B6_id
YNYUEFMFBNMXPV-UHFFFAOYSA-N	YNYUEFMFBNMXPV	Cc1ccc(CNC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)cc1	Cc1ccc(CNC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)cc1	6-METHYL-N-[(4-METHYLPHENYL)METHYL]-4-(PIPERIDIN-1-YL)THIENO[2,3-D]PYRIMIDINE-5-CARBOXAMIDE	6-METHYL-N-[(4-METHYLPHENYL)METHYL]-4-(PIPERIDIN-1-YL)THIENO[2,3-D]PYRIMIDINE-5-CARBOXAMIDE;AKOS005058714	380.167082	3.2005700000000017	both	mcescaf	pluskal_nencka_mce_5000_B6_id
PXUOVQNNQBMWQR-UHFFFAOYSA-N	PXUOVQNNQBMWQR	Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1	Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1	N-CYCLOHEXYL-2-METHYL-6-(PROPAN-2-YL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-SULFONAMIDE	N-CYCLOHEXYL-2-METHYL-6-(PROPAN-2-YL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-SULFONAMIDE;HMS3560F16;AKOS021874628	341.123169	3.0069800000000013	both	mcescaf	pluskal_nencka_mce_5000_B6_id
UXZGAUGFBNFFQR-UHFFFAOYSA-N	UXZGAUGFBNFFQR	Cn1c(=O)[nH]c(=O)c2c1[nH]c(-c1cc3ccccc3cc1)c2C1C(=O)Nc2ccccc21	Cn1c(=O)[nH]c(=O)c2c1[nH]c(-c1cc3ccccc3cc1)c2C1C(=O)Nc2ccccc21	1-METHYL-6-(NAPHTHALEN-2-YL)-5-(2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL)-1H,2H,3H,4H,7H-PYRROLO[2,3-D]PYRIMIDINE-2,4-DIONE	1-METHYL-6-(NAPHTHALEN-2-YL)-5-(2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL)-1H,2H,3H,4H,7H-PYRROLO[2,3-D]PYRIMIDINE-2,4-DIONE;HMS3465N12;AKOS004929764	422.13789	3.5319900000000013	both	mcescaf	pluskal_nencka_mce_5000_B6_id
RSGFIMJQUXHBNS-UHFFFAOYSA-N	RSGFIMJQUXHBNS	COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O	COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O	methyl 4-(3-fluorophenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate	methyl 4-(3-fluorophenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate;STK782829;AKOS000570028;AKOS022044501;CCG-143726;methyl 4-(3-fluorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate;AQ-149/43100463;SR-01000100618;SR-01000100618-1;Row229747	320.117235	1.80606	both	mcescaf	pluskal_nencka_mce_5000_B6_id
UPCUESMFMJVGBA-NDENLUEZSA-N	UPCUESMFMJVGBA	NC(=S)NN=C(c1ccc(C(F)(F)F)cc1)c1ccccn1	NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1	2-pyridinyl[4-(trifluoromethyl)phenyl]methanone thiosemicarbazone	2-pyridinyl[4-(trifluoromethyl)phenyl]methanone thiosemicarbazone;CHEMBL2094660;DNDI1417376;[(Z)-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methylidene]amino]thiourea;AM-814/41092291;Row164783	324.065652	2.5218700000000007	positive	mcescaf	pluskal_nencka_mce_5000_B7_id
SOOOWWAEINJSLJ-UHFFFAOYSA-N	SOOOWWAEINJSLJ	CCOc1c(OCC)c(OCC)c(CSc2nc3ccccc3c(=O)n2CC)c2c1COC2=O	CCOc1c(OCC)c(OCC)c(CSc2nc3ccccc3c(=O)n2CC)c2c1COC2=O	3-ethyl-2-{[(5,6,7-triethoxy-3-oxo-1,3-dihydro-4-isobenzofuranyl)methyl]sulfanyl}-4(3H)-quinazolinone	3-ethyl-2-{[(5,6,7-triethoxy-3-oxo-1,3-dihydro-4-isobenzofuranyl)methyl]sulfanyl}-4(3H)-quinazolinone;STK665804;AKOS005536181;AO-080/43442019;3-ethyl-2-[(5,6,7-triethoxy-3-oxo-1H-2-benzofuran-4-yl)methylsulfanyl]quinazolin-4-one;3-ethyl-2-{[(5,6,7-triethoxy-3-oxo-1,3-dihydro-2-benzofuran-4-yl)methyl]sulfanyl}quinazolin-4(3H)-one;3-ethyl-2-{[(5,6,7-triethoxy-3-oxo-1,3-dihydro-2-benzofuran-4-yl)methyl]thio}quinazolin-4(3H)-one;Row196686	484.166808	3.387300000000001	positive	mcescaf	pluskal_nencka_mce_5000_B7_id
SFMJPMKVUXMPRX-UHFFFAOYSA-N	SFMJPMKVUXMPRX	CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl	CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl	4-butoxy-3,5-dichloro-N-(4-ethyl-1,2,5-oxadiazol-3-yl)benzamide	4-butoxy-3,5-dichloro-N-(4-ethyl-1,2,5-oxadiazol-3-yl)benzamide;STL205836;AKOS002330936;Row234565	357.064697	3.4175600000000017	negative	mcescaf	pluskal_nencka_mce_5000_B7_id
BQIDHQNPVYWPFM-UHFFFAOYSA-N	BQIDHQNPVYWPFM	CCN(CC)C(=O)c1cc(NS(=O)(=O)c2cc3c(cc2)[nH]c(=O)cc3C)c(OC)c(OC)c1	CCN(CC)C(=O)c1cc(NS(=O)(=O)c2cc3c(cc2)[nH]c(=O)cc3C)c(OC)c(OC)c1	N,N-diethyl-3,4-dimethoxy-5-{[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}benzamide	N,N-diethyl-3,4-dimethoxy-5-{[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}benzamide;STK665963;AKOS005536535;AO-080/43441670;N,N-DIETHYL-3,4-DIMETHOXY-5-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLINE-6-SULFONAMIDO)BENZAMIDE;Row196482	473.162057	2.08513	both	mcescaf	pluskal_nencka_mce_5000_B7_id
KLNVHWBMMLHHOC-UHFFFAOYSA-N	KLNVHWBMMLHHOC	CCc1nc2c(s1)c(C)nn(CC(=O)N1CCCCC1)c2=O	CCc1nc2c(s1)c(C)nn(CC(=O)N1CCCCC1)c2=O	2-ETHYL-7-METHYL-5-[2-OXO-2-(PIPERIDIN-1-YL)ETHYL]-4H,5H-[1,3]THIAZOLO[4,5-D]PYRIDAZIN-4-ONE	2-ETHYL-7-METHYL-5-[2-OXO-2-(PIPERIDIN-1-YL)ETHYL]-4H,5H-[1,3]THIAZOLO[4,5-D]PYRIDAZIN-4-ONE;AKOS021762820	320.130697	2.09837	positive	mcescaf	pluskal_nencka_mce_5000_B7_id
UAUFHUCPGQKTOW-UHFFFAOYSA-N	UAUFHUCPGQKTOW	CCCc1nn2c(=O)n(CC(=O)Nc3ccc(F)cc3)c3cc(OC)c(OC)cc3c2n1	CCCc1nn2c(=O)n(CC(=O)Nc3ccc(F)cc3)c3cc(OC)c(OC)cc3c2n1	AKOS040707688	AKOS040707688;2-(8,9-Dimethoxy-5-oxo-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-6-yl)-N-(4-fluorophenyl)acetamide;2380179-79-1;Row94351;2-{8,9-dimethoxy-5-oxo-2-propyl-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-6-yl}-N-(4-fluorophenyl)acetamide;2-(8,9-dimethoxy-5-oxo-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-6-yl)-N-(4-fluorophenyl)acetamide	439.165582	1.6888199999999998	both	mcescaf	pluskal_nencka_mce_5000_B7_id
QTRDVJGBYWSGOO-UHFFFAOYSA-N	QTRDVJGBYWSGOO	COc1nn(C)cc1C(=O)N1CCC(c2nc3ncc(-c4cncnc4)cc3cc2)CC1	COc1nn(C)cc1C(=O)N1CCC(c2nc3ncc(-c4cncnc4)cc3cc2)CC1	2-[1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-6-(pyrimidin-5-yl)-1,8-naphthyridine	2-[1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-6-(pyrimidin-5-yl)-1,8-naphthyridine;2640842-63-1;AKOS040869271;Row89885	429.191323	1.4684299999999997	positive	mcescaf	pluskal_nencka_mce_5000_B7_id
DBNNXMUUPSOAAX-UHFFFAOYSA-N	DBNNXMUUPSOAAX	O=C(c1ncnc2c1CCCC2)N1CCC(C(F)(F)F)CC1	O=C(c1ncnc2c1CCCC2)N1CCC(C(F)(F)F)CC1	2415489-44-8	2415489-44-8;4-[4-(trifluoromethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazoline;AKOS040721637;5,6,7,8-Tetrahydroquinazolin-4-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone;Row57881	313.140197	2.6057700000000006	missing	mcescaf	pluskal_nencka_mce_5000_B7_id
MASUZEIZYCBPHY-UHFFFAOYSA-N	MASUZEIZYCBPHY	Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cc(Cl)ccc1)CC(=O)N3	Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cc(Cl)ccc1)CC(=O)N3	4-(3-chlorophenyl)-8,10-dimethyl-3,4-dihydro-1H-pyrido[3',2':4,5]furo[3,2-e][1,4]diazepine-2,5-dione	4-(3-chlorophenyl)-8,10-dimethyl-3,4-dihydro-1H-pyrido[3',2':4,5]furo[3,2-e][1,4]diazepine-2,5-dione;MLS000859762;CHEMBL1867697;HMS2804O04;SMR000459141;AO-476/43362652;11-(3-chlorophenyl)-3,5-dimethyl-8-oxa-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione;Row204328	355.072369	2.34317	both	mcescaf	pluskal_nencka_mce_5000_B8_id
SBAWRMSDJOKDGW-UHFFFAOYSA-N	SBAWRMSDJOKDGW	COC(=O)c1ccccc1OC(=Nc1ccc(C)cc1)c1ccccc1	COC(=O)c1ccccc1OC(=Nc1ccc(C)cc1)c1ccccc1	methyl 2-[[(4-methylphenyl)imino](phenyl)methoxy]benzoate	methyl 2-[[(4-methylphenyl)imino](phenyl)methoxy]benzoate;methyl 2-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]oxybenzoate;AE-646/37121053;METHYL 2-{[(E)-[(4-METHYLPHENYL)IMINO](PHENYL)METHYL]OXY}BENZOATE;Row107556	345.136493	3.931770000000003	positive	mcescaf	pluskal_nencka_mce_5000_B8_id
LYLNTQIDHAOMGF-UHFFFAOYSA-N	LYLNTQIDHAOMGF	Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1	Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1	2415472-16-9	2415472-16-9;1-(cyclopropanesulfonyl)-4-(5-fluoro-3-methylpyridine-2-carbonyl)piperazine;AKOS040726107;(4-(Cyclopropylsulfonyl)piperazin-1-yl)(5-fluoro-3-methylpyridin-2-yl)methanone;(4-Cyclopropylsulfonylpiperazin-1-yl)-(5-fluoro-3-methylpyridin-2-yl)methanone;Row100113	327.105291	0.6697000000000002	positive	mcescaf	pluskal_nencka_mce_5000_B8_id
SVQPFZSOPIOVNJ-UHFFFAOYSA-N	SVQPFZSOPIOVNJ	CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1	CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1	methyl[(oxan-2-yl)methyl][(2-phenyl-1,3-thiazol-4-yl)methyl]amine	methyl[(oxan-2-yl)methyl][(2-phenyl-1,3-thiazol-4-yl)methyl]amine;2640976-90-3;AKOS040725041;F6755-4760;Row96871	302.145284	3.3762700000000017	positive	mcescaf	pluskal_nencka_mce_5000_B8_id
JSTLTRRTULEKGH-UHFFFAOYSA-N	JSTLTRRTULEKGH	CCCN(Cc1cscc1)S(=O)(=O)c1c(OC)ccc(F)c1	CCCN(Cc1cscc1)S(=O)(=O)c1c(OC)ccc(F)c1	1235311-21-3	1235311-21-3;5-fluoro-2-methoxy-N-propyl-N-(thiophen-3-ylmethyl)benzenesulfonamide;5-fluoro-2-methoxy-N-propyl-N-[(thiophen-3-yl)methyl]benzene-1-sulfonamide;AKOS024522957;SR-01000925548;SR-01000925548-1;F5854-5497;Row77642	343.071214	2.871570000000002	missing	mcescaf	pluskal_nencka_mce_5000_B8_id
CVSUSOFRKSXEAN-UHFFFAOYSA-N	CVSUSOFRKSXEAN	O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2cc3c(cc2)OCO3)CC1	O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2cc3c(cc2)OCO3)CC1	1219911-60-0	1219911-60-0;(4-(2-(benzo[d][1,3]dioxol-5-yl)cyclopropanecarbonyl)piperazin-1-yl)(cyclopentyl)methanone;1-[2-(2H-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-4-cyclopentanecarbonylpiperazine;F5855-0607;CHEMBL4891883;SCHEMBL23957498;AKOS024523083;VU0524419-1;[4-[2-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-cyclopentylmethanone;Row84996	370.189257	1.4002699999999997	positive	mcescaf	pluskal_nencka_mce_5000_B8_id
RWMLXMBYAMJOAT-UHFFFAOYSA-N	RWMLXMBYAMJOAT	CCn1c(=O)n(CC)c2c1ccc(NC1=C(C(N)=O)S(=O)(=O)c3ccccc13)c2	CCn1c(=O)n(CC)c2c1ccc(NC1=C(C(N)=O)S(=O)(=O)c3ccccc13)c2	3-[(1,3-DIETHYL-2-OXO-2,3-DIHYDRO-1H-1,3-BENZIMIDAZOL-5-YL)AMINO]-1,1-DIOXO-1H-1-BENZOTHIOPHENE-2-CARBOXAMIDE	3-[(1,3-DIETHYL-2-OXO-2,3-DIHYDRO-1H-1,3-BENZIMIDAZOL-5-YL)AMINO]-1,1-DIOXO-1H-1-BENZOTHIOPHENE-2-CARBOXAMIDE;HMS3466F07;AKOS004931304	412.120526	1.82424	both	mcescaf	pluskal_nencka_mce_5000_B8_id
MNRIHKRJSMHOJT-UHFFFAOYSA-N	MNRIHKRJSMHOJT	Cc1cc(OC(=O)Cn2c(=O)sc3c2c(Cl)ccc3)c(C(C)C)cc1	Cc1cc(OC(=O)Cn2c(=O)sc3c2c(Cl)ccc3)c(C(C)C)cc1	2-isopropyl-5-methylphenyl (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate	2-isopropyl-5-methylphenyl (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate;Oprea1_585231;Oprea1_855726;CHEMBL4906706;AKOS000558259;(5-methyl-2-propan-2-ylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;AE-641/11517247;Row106822	375.069592	4.653460000000004	missing	mcescaf	pluskal_nencka_mce_5000_B8_id
XUEPWOQVTRIMCM-UHFFFAOYSA-N	XUEPWOQVTRIMCM	Cc1cc(N2C(=O)c3c4c(ccc5C(=O)N(c6c(C)ccc(C)c6)C(=O)c(c54)cc3)C2=O)c(C)cc1	Cc1cc(N2C(=O)c3c4c(ccc5C(=O)N(c6c(C)ccc(C)c6)C(=O)c(c54)cc3)C2=O)c(C)cc1	2,7-bis(2,5-dimethylphenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone	2,7-bis(2,5-dimethylphenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone;SCHEMBL2919813;MFCD01230467;AKOS001717717;AG-205/11187007;6,13-bis(2,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;Row115239	474.157957	4.047360000000003	negative	mcescaf	pluskal_nencka_mce_5000_B9_id
VPRFJIZEFDHWAX-UHFFFAOYSA-N	VPRFJIZEFDHWAX	CCc1c(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)c(CC)ccc1	CCc1c(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)c(CC)ccc1	2-[(2,6-diethylphenyl)amino]-2-oxoethyl 2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylate	2-[(2,6-diethylphenyl)amino]-2-oxoethyl 2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylate;STK265459;AKOS000747299;AKOS022067618;AK-918/43446573;[2-(2,6-diethylanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-(2,6-diethylanilino)-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxylate;Row148113	371.173273	2.0006699999999995	both	mcescaf	pluskal_nencka_mce_5000_B9_id
WKBREAHLDIKPDY-UHFFFAOYSA-N	WKBREAHLDIKPDY	O=C1NC(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1	O=C1NC(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1	6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one	6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one;CCG-20857;STL090935;AKOS001212550;AKOS016370901;UPCMLD0ENAT5523120:001;EU-0045810;SR-01000082968;SR-01000082968-1;Z169851696;6-(4-chlorophenyl)-4-hydroxy-5-(thiophen-2-ylcarbonyl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one;Row110232	404.020926	3.395980000000001	missing	mcescaf	pluskal_nencka_mce_5000_B9_id
VNQFXKILOOTCRV-UHFFFAOYSA-N	VNQFXKILOOTCRV	Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1	Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1	SMR000195066	SMR000195066;N~2~-(3,5-dimethylphenyl)-N~2~-[(4-methylphenyl)sulfonyl]-N~1~-[2-(2-pyridinylthio)ethyl]glycinamide;MLS000574402;MLS002540607;CHEMBL1489439;HMS2297O24;STL086766;AKOS003206888;2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide;2-{3,5-dimethyl[(4-methylphenyl)sulfonyl]anilino}-N-[2-(2-pyridinylsulfanyl)ethyl]acetamide;N~2~-(3,5-dimethylphenyl)-N~2~-[(4-methylphenyl)sulfonyl]-N-[2-(pyridin-2-ylsulfanyl)ethyl]glycinamide;Row135499	469.149384	3.3499000000000017	both	mcescaf	pluskal_nencka_mce_5000_B9_id
PDICWPNEFZEFLM-UHFFFAOYSA-N	PDICWPNEFZEFLM	COc1ccccc1C(CNS(=O)(=O)c1cc2c(cc1)OCO2)N1CCCCC1	COc1ccccc1C(CNS(=O)(=O)c1cc2c(cc1)OCO2)N1CCCCC1	AKOS016386710	AKOS016386710;N-[2-(2-methoxyphenyl)-2-(1-piperidinyl)ethyl]-1,3-benzodioxole-5-sulfonamide;N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide;Row234912	418.156243	1.3794499999999996	positive	mcescaf	pluskal_nencka_mce_5000_B9_id
CXEQWULPHNOXAL-UHFFFAOYSA-N	CXEQWULPHNOXAL	CC(=O)Nc1c(C(c2ccc(OC(F)F)cc2)N2CCOCC2)c2c(CCCC2)s1	CC(=O)Nc1c(C(c2ccc(OC(F)F)cc2)N2CCOCC2)c2c(CCCC2)s1	N-{3-[[4-(difluoromethoxy)phenyl](4-morpholinyl)methyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}acetamide	N-{3-[[4-(difluoromethoxy)phenyl](4-morpholinyl)methyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}acetamide;AF-399/41981012;STL228577;AKOS000808902;AKOS016074546;N-[3-[[4-(difluoromethoxy)phenyl]-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;Z57301236;N-(3-{[4-(difluoromethoxy)phenyl](morpholin-4-yl)methyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide;Row112807	436.16322	3.5464400000000023	both	mcescaf	pluskal_nencka_mce_5000_B9_id
VSXQZSYOBGBLLJ-UHFFFAOYSA-N	VSXQZSYOBGBLLJ	COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1	COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1	2-(3-Hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide	2-(3-Hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide;539812-14-1;Oprea1_236617;MLS001195898;CHEMBL1417356;HMS1917L15;HMS2858K21;MFCD03545298;AKOS001693890;AKOS016378280;NCGC00141266-01;SMR000558732;SR-01000113795;SR-01000113795-1;Z1222312962;2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide;Row234026	343.16444	0.0333600000000001	both	mcescaf	pluskal_nencka_mce_5000_B9_id
YJZODQMTGYMDAM-UHFFFAOYSA-N	YJZODQMTGYMDAM	CCC(NC(=O)Nc1c(C(N)=O)c2c(CCC2)s1)(C(F)(F)F)C(F)(F)F	CCC(NC(=O)Nc1c(C(N)=O)c2c(CCC2)s1)(C(F)(F)F)C(F)(F)F	2-[({[1,1-bis(trifluoromethyl)propyl]amino}carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide	2-[({[1,1-bis(trifluoromethyl)propyl]amino}carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide;AKOS040852588;2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide;AG-390/14786009;Row119677	403.078917	3.185860000000001	both	mcescaf	pluskal_nencka_mce_5000_B9_id
AFQUVCJQWUEWSE-UHFFFAOYSA-N	AFQUVCJQWUEWSE	CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N	CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N	Row234972	Row234972	345.151098	2.5319700000000003	both	mcescaf	pluskal_nencka_mce_5000_B10_id
RNKKSOUENQNNJB-UHFFFAOYSA-N	RNKKSOUENQNNJB	CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1	CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1	N-[(4-ethyl-5-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-fluorophenyl)methanesulfonamide	N-[(4-ethyl-5-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-fluorophenyl)methanesulfonamide;HMS3467E15;STL365714;AKOS004931047	488.110059	2.767540000000001	both	mcescaf	pluskal_nencka_mce_5000_B10_id
PCZHKWFBHIAWKI-UHFFFAOYSA-N	PCZHKWFBHIAWKI	CC(C)(C)c1ccc(OCC(=O)N2CCN(CCN3CCCCC3)CC2)cc1	CC(C)(C)c1ccc(OCC(=O)N2CCN(CCN3CCCCC3)CC2)cc1	STL214206	STL214206;AKOS015859426;2-(4-tert-butylphenoxy)-1-{4-[2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethanone;Row235206	387.288577	2.47588	missing	mcescaf	pluskal_nencka_mce_5000_B10_id
RLXKVQHQPBULGA-CNHKJKLMSA-N	RLXKVQHQPBULGA	COc1c(O)c(Br)cc(C=Nc2c(C#N)c(C)c(C)o2)c1	COc1c(O)c(Br)cc(/C=N/c2c(C#N)c(C)c(C)o2)c1	2-[(3-bromo-4-hydroxy-5-methoxybenzylidene)amino]-4,5-dimethyl-3-furonitrile	2-[(3-bromo-4-hydroxy-5-methoxybenzylidene)amino]-4,5-dimethyl-3-furonitrile;MLS001211903;CHEMBL3190242;HMS1549G18;STK727433;AKOS000366698;NCGC00173228-01;SMR000514136;AG-205/36285009;2-[(3-Bromo-4-hydroxy-5-methoxy-benzylidene)-amino]-4,5-dimethyl-furan-3-carbonitrile;2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile;2-[(E)-[(3-BROMO-4-HYDROXY-5-METHOXYPHENYL)METHYLIDENE]AMINO]-4,5-DIMETHYLFURAN-3-CARBONITRILE;2-{[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]amino}-4,5-dimethylfuran-3-carbonitrile;Row117232	348.010954	2.4711500000000006	negative	mcescaf	pluskal_nencka_mce_5000_B10_id
FUHUCRPROBQEPZ-UHFFFAOYSA-N	FUHUCRPROBQEPZ	Cc1c(NC(=O)C2CCCN(C3N=CNc4c3nc3CCCCCn34)C2)cccc1Cl	Cc1c(NC(=O)C2CCCN(C3N=CNc4c3nc3CCCCCn34)C2)cccc1Cl	1-{3H,4H,6H,7H,8H,9H,10H-AZEPINO[2,1-H]PURIN-4-YL}-N-(3-CHLORO-2-METHYLPHENYL)PIPERIDINE-3-CARBOXAMIDE	1-{3H,4H,6H,7H,8H,9H,10H-AZEPINO[2,1-H]PURIN-4-YL}-N-(3-CHLORO-2-METHYLPHENYL)PIPERIDINE-3-CARBOXAMIDE;AKOS001545349;AKOS021876573	440.209137	3.4490700000000016	missing	mcescaf	pluskal_nencka_mce_5000_B10_id
LHKWKBRAKVJWPX-UHFFFAOYSA-N	LHKWKBRAKVJWPX	CCc1c(C)scc1C(=O)NNC(=O)C1C2C=CC(C2)C1C(=O)O	CCc1c(C)scc1C(=O)NNC(=O)C1C2C=CC(C2)C1C(=O)O	STK956301	STK956301;AKOS003757501;3-({2-[(4-ethyl-5-methyl-3-thienyl)carbonyl]hydrazino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-({2-[(4-ethyl-5-methylthiophen-3-yl)carbonyl]hydrazinyl}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;Row162030	348.114378	1.7386899999999998	positive	mcescaf	pluskal_nencka_mce_5000_B10_id
CSJBKPPSSUQCIE-UHFFFAOYSA-N	CSJBKPPSSUQCIE	CC1(C)CC(c2cc(N3CCOCC3)ccc2)Nc2c1cc(C(=O)NS(=O)(=O)C1CC1)cc2	CC1(C)CC(c2cc(N3CCOCC3)ccc2)Nc2c1cc(C(=O)NS(=O)(=O)C1CC1)cc2	1391608-77-7	1391608-77-7;N-(cyclopropanesulfonyl)-4,4-dimethyl-2-[3-(morpholin-4-yl)phenyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide;N-cyclopropylsulfonyl-4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-2,3-dihydro-1H-quinoline-6-carboxamide;N-(Cyclopropylsulfonyl)-4,4-dimethyl-2-(3-morpholinophenyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide;AMPK activator 5;SCHEMBL11940880;CSJBKPPSSUQCIE-UHFFFAOYSA-N;MFCD30471674;AKOS030238209;AS-53272;CS-0024614;P16269;cyclopropanesulfonic acid [4,4-dimethyl-2-(3-morpholin-4-yl-phenyl)-1,2,3,4-tetrahydro-quinoline-6-carbonyl]-amide	469.203527	2.654350000000001	both	mcescaf	pluskal_nencka_mce_5000_B10_id
APNCGXUGASGTDJ-NGAXQJCKSA-N	APNCGXUGASGTDJ	COc1ccc(CN2C(=O)CSC2=NN=C(C)c2ccc(OC(C)C)cc2)cc1	COc1ccc(CN2C(=O)CS/C2=N\N=C(/C)c2ccc(OC(C)C)cc2)cc1	3-(4-methoxybenzyl)-1,3-thiazolidine-2,4-dione 2-{[1-(4-isopropoxyphenyl)ethylidene]hydrazone}	3-(4-methoxybenzyl)-1,3-thiazolidine-2,4-dione 2-{[1-(4-isopropoxyphenyl)ethylidene]hydrazone};(2Z)-3-[(4-methoxyphenyl)methyl]-2-[(E)-1-(4-propan-2-yloxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one;AL-281/15329431;Row163500	411.161663	3.3037600000000023	positive	mcescaf	pluskal_nencka_mce_5000_B10_id
QVQVHEPFAYTDES-UHFFFAOYSA-N	QVQVHEPFAYTDES	CN(c1ncncc1)C1CCN(CCc2cc3c(cc2)OCC3)CC1	CN(c1ncncc1)C1CCN(CCc2cc3c(cc2)OCC3)CC1	N-{1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl}-N-methylpyrimidin-4-amine	N-{1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl}-N-methylpyrimidin-4-amine;2201777-55-9;N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]-N-methylpyrimidin-4-amine;AKOS032876867;F6600-2209;Row60824	338.210661	1.60236	missing	mcescaf	pluskal_nencka_mce_5000_B11_id
MCXOOVVOSCOAFV-UHFFFAOYSA-N	MCXOOVVOSCOAFV	FC(F)(F)COc1nc(N2CCOCC2)nc(OCC(F)(F)F)n1	FC(F)(F)COc1nc(N2CCOCC2)nc(OCC(F)(F)F)n1	2-(4-morpholinyl)-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine	2-(4-morpholinyl)-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine;4-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]morpholine;AKOS000593651;AG-690/09706042;Row123351	362.08136	0.2849699999999997	positive	mcescaf	pluskal_nencka_mce_5000_B11_id
UHPHXPSNZMFXOX-UHFFFAOYSA-N	UHPHXPSNZMFXOX	CS(=O)(=O)c1ncc(-c2ccc(Br)cc2)cn1	CS(=O)(=O)c1ncc(-c2ccc(Br)cc2)cn1	5-(4-bromophenyl)-2-methylsulfonylpyrimidine	5-(4-bromophenyl)-2-methylsulfonylpyrimidine;5-(4-bromophenyl)-2-methylsulfonyl-pyrimidine;31408-33-0;5-(4-bromophenyl)-2-(methylsulfonyl)pyrimidine;CHEMBL1688538;SCHEMBL12562404;AC-907/25005415;Row105223	311.956811	1.82157	missing	mcescaf	pluskal_nencka_mce_5000_B11_id
RFRBIRKPFUGUKT-UHFFFAOYSA-N	RFRBIRKPFUGUKT	O=C(O)c1c(-c2ccccn2)n(-c2cc(F)cc(F)c2)nn1	O=C(O)c1c(-c2ccccn2)n(-c2cc(F)cc(F)c2)nn1	1338662-17-1	1338662-17-1;1-(3,5-difluorophenyl)-5-(pyridin-2-yl)-1H-1,2,3-triazole-4-carboxylic acid;1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid;STL143159;AKOS005739906;BS-5456;1-(3,5-difluorophenyl)-5-(2-pyridyl)-1H-1,2,3-triazole-4-carboxylic acid;1-(3,5-difluorophenyl)-5-(pyridin-2-yl)-1H-1,2,3-triazole-4-carboxylicacid	302.061532	1.6809599999999998	both	mcescaf	pluskal_nencka_mce_5000_B11_id
HEZGWOQOQFAPLU-AWEZNQCLSA-N	HEZGWOQOQFAPLU	COC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(CO)c2C)-n2c(C)nnc12	COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(CO)c2C)-n2c(C)nnc12	916491-91-3	916491-91-3;(S)-Methyl 2-(4-(4-chlorophenyl)-2-(hydroxymethyl)-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate;methyl (S)-2-(4-(4-chlorophenyl)-2-(hydroxymethyl)-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-(hydroxymethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;SCHEMBL12228305;CS-0097080;E81163	430.086639	3.028270000000002	both	mcescaf	pluskal_nencka_mce_5000_B11_id
LLORAOPRQCELCM-UHFFFAOYSA-N	LLORAOPRQCELCM	COc1ccc(C(=O)NCC(O)(c2cocc2)c2ccco2)cc1	COc1ccc(C(=O)NCC(O)(c2cocc2)c2ccco2)cc1	N-[2-(furan-2-yl)-2-(furan-3-yl)-2-hydroxyethyl]-4-methoxybenzamide	N-[2-(furan-2-yl)-2-(furan-3-yl)-2-hydroxyethyl]-4-methoxybenzamide;2034454-28-7;N-(2-(furan-2-yl)-2-(furan-3-yl)-2-hydroxyethyl)-4-methoxybenzamide;AKOS026691819;F6506-0048;Row82675	327.110673	1.92056	both	mcescaf	pluskal_nencka_mce_5000_B11_id
CNXFTPKHMABMBC-UHFFFAOYSA-N	CNXFTPKHMABMBC	CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1	CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1	2415621-70-2	2415621-70-2;N-(2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;N-(2-Ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;AKOS040725663;Row67351	336.169859	1.2493599999999996	both	mcescaf	pluskal_nencka_mce_5000_B11_id
DTSLQRYTBPWOBN-UHFFFAOYSA-N	DTSLQRYTBPWOBN	O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cc(F)ccc3)cn2)C1	O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cc(F)ccc3)cn2)C1	N-(4-bromophenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide	N-(4-bromophenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide;AKOS021955386	454.080452	3.7590600000000025	positive	mcescaf	pluskal_nencka_mce_5000_B11_id
JDVVPAFOVOQQSA-UHFFFAOYSA-N	JDVVPAFOVOQQSA	CCn1c(N2CCCC(C(=O)NCC3CCN(Cc4cc(F)ccc4)CC3)C2)cc(=O)n(C)c1=O	CCn1c(N2CCCC(C(=O)NCC3CCN(Cc4cc(F)ccc4)CC3)C2)cc(=O)n(C)c1=O	1-(3-ETHYL-1-METHYL-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-N-({1-[(3-FLUOROPHENYL)METHYL]PIPERIDIN-4-YL}METHYL)PIPERIDINE-3-CARBOXAMIDE	1-(3-ETHYL-1-METHYL-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-N-({1-[(3-FLUOROPHENYL)METHYL]PIPERIDIN-4-YL}METHYL)PIPERIDINE-3-CARBOXAMIDE;AKOS021816078	485.280218	3.315260000000001	both	mcescaf	pluskal_nencka_mce_5000_B12_id
AGJMGGRSZQVSTF-UHFFFAOYSA-N	AGJMGGRSZQVSTF	CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2cc3c(cc2s1)OCO3	CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2cc3c(cc2s1)OCO3	CHEMBL1740802	"CHEMBL1740802;AB00638775-06;1052537-05-9;Row94591;N-([1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6-yl)-N-(2-(diethylamino)ethyl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide hydrochloride;N-[2-(diethylamino)ethyl]-N-{4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7,11-tetraen-11-yl}-2-(2,5-dioxopyrrolidin-1-yl)acetamide hydrochloride;MLS000685367;CHEMBL1733318;AKOS026680312;SMR000324118;F2018-4416;""N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride"""	432.146741	0.1149500000000007	positive	mcescaf	pluskal_nencka_mce_5000_B12_id
ZQVBBUXRBATGDE-UHFFFAOYSA-N	ZQVBBUXRBATGDE	CSc1ccccc1C(=O)N1CCN(c2cc3c(cc2)nnn(C)c3=O)CC1	CSc1ccccc1C(=O)N1CCN(c2cc3c(cc2)nnn(C)c3=O)CC1	3-methyl-6-{4-[2-(methylsulfanyl)benzoyl]piperazin-1-yl}-3,4-dihydro-1,2,3-benzotriazin-4-one	3-methyl-6-{4-[2-(methylsulfanyl)benzoyl]piperazin-1-yl}-3,4-dihydro-1,2,3-benzotriazin-4-one;2549005-15-2;AKOS040717214;F6707-9133;Row103667	395.141596	1.94094	positive	mcescaf	pluskal_nencka_mce_5000_B12_id
NFOPUOMYXLXIJB-KEBDBYFISA-N	NFOPUOMYXLXIJB	Cn1ncc(I)c1C(=O)NN=Cc1ccc(OCC(=O)N2CCCC2)cc1	Cn1ncc(I)c1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1	4-iodo-1-methyl-N'-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzylidene}-1H-pyrazole-5-carbohydrazide	4-iodo-1-methyl-N'-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzylidene}-1H-pyrazole-5-carbohydrazide;AK-968/41922055;STK956279;AKOS004003414;4-IODO-1-METHYL-N'-((E)-1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHOXY]PHENYL}METHYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE;4-iodo-1-methyl-N'-[(E)-{4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]phenyl}methylidene]-1H-pyrazole-5-carbohydrazide;4-iodo-2-methyl-N-[(E)-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]pyrazole-3-carboxamide;Row162032	481.061087	1.2179699999999996	both	mcescaf	pluskal_nencka_mce_5000_B12_id
VWVKFAVPSOLLSE-UHFFFAOYSA-N	VWVKFAVPSOLLSE	CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1	CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1	2-[1-(4-FLUOROPHENYL)-1H-PYRROL-2-YL]-N-[(FURAN-2-YL)METHYL]-N-METHYLACETAMIDE	2-[1-(4-FLUOROPHENYL)-1H-PYRROL-2-YL]-N-[(FURAN-2-YL)METHYL]-N-METHYLACETAMIDE;AKOS024442031;NCGC00426776-01	312.127406	3.1110700000000016	positive	mcescaf	pluskal_nencka_mce_5000_B12_id
DOVWZQKIBLZKLO-UHFFFAOYSA-N	DOVWZQKIBLZKLO	COCCCNC(=O)Cc1cccn1-c1cc(Cl)ccc1	COCCCNC(=O)Cc1cccn1-c1cc(Cl)ccc1	2-[1-(3-chlorophenyl)-1H-pyrrol-2-yl]-N-(3-methoxypropyl)acetamide	2-[1-(3-chlorophenyl)-1H-pyrrol-2-yl]-N-(3-methoxypropyl)acetamide;AKOS024442067	306.113506	2.5811800000000007	positive	mcescaf	pluskal_nencka_mce_5000_B12_id
PSVNNOPRRYEIFK-UHFFFAOYSA-N	PSVNNOPRRYEIFK	Cc1c(C)cc(-c2c(CNS(=O)(=O)c3cccc4nsnc34)cn[nH]2)cc1	Cc1c(C)cc(-c2c(CNS(=O)(=O)c3cccc4nsnc34)cn[nH]2)cc1	AKOS005058101	AKOS005058101;5-(5-bromo-2-furyl)-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole;N-{[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2,1,3-benzothiadiazole-4-sulfonamide	399.082367	2.09616	both	mcescaf	pluskal_nencka_mce_5000_B12_id
JDUHMMCKAJUKRF-UHFFFAOYSA-N	JDUHMMCKAJUKRF	CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1	CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1	2-({1-[2-(2-CHLOROPHENYL)ACETYL]PIPERIDIN-4-YL}METHOXY)-N-(PROPAN-2-YL)BENZAMIDE	2-({1-[2-(2-CHLOROPHENYL)ACETYL]PIPERIDIN-4-YL}METHOXY)-N-(PROPAN-2-YL)BENZAMIDE;AKOS005057762	428.18667	3.766470000000002	positive	mcescaf	pluskal_nencka_mce_5000_B12_id
PVPORMBMEDIOPE-UHFFFAOYSA-N	PVPORMBMEDIOPE	CCCCS(=O)(=O)NCCNc1nc(C)nc(NCC)c1	CCCCS(=O)(=O)NCCNc1nc(C)nc(NCC)c1	1207031-49-9	1207031-49-9;N-(2-((6-(ethylamino)-2-methylpyrimidin-4-yl)amino)ethyl)butane-1-sulfonamide;N-(2-{[6-(ethylamino)-2-methylpyrimidin-4-yl]amino}ethyl)butane-1-sulfonamide;N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]butane-1-sulfonamide;AKOS024516171;VU0649392-1;F5627-0039;Row84628	315.172896	0.5322900000000006	both	mcescaf	pluskal_nencka_mce_5000_B13_id
KGNYNVWSNNXUNF-UHFFFAOYSA-N	KGNYNVWSNNXUNF	COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1	COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1	922127-24-0	922127-24-0;N-(3-chlorophenyl)-2-((5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-yl)sulfonyl)acetamide;N-(3-chlorophenyl)-2-{[5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-yl]sulfonyl}acetamide;AKOS024639968;F2325-0299;N-(3-chlorophenyl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfonylacetamide;Row98203	419.070655	1.83045	both	mcescaf	pluskal_nencka_mce_5000_B13_id
ZVLHPBFYEDFKIY-UHFFFAOYSA-N	ZVLHPBFYEDFKIY	COC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)c2cccn3c(C)nnc23)o1	COC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)c2cccn3c(C)nnc23)o1	CHEMBL4537328	CHEMBL4537328;1251621-93-8;methyl 5-[[3-methyl-N-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfonyl]anilino]methyl]furan-2-carboxylate;methyl 5-{[N-(3-methylphenyl)3-methyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamido]methyl}furan-2-carboxylate;AKOS024485215;VU0624396-1;F3406-7330;methyl 5-((3-methyl-N-(m-tolyl)-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamido)methyl)furan-2-carboxylate;Row88504	440.115441	2.19957	positive	mcescaf	pluskal_nencka_mce_5000_B13_id
JQTXFWSBYJZDFF-UHFFFAOYSA-N	JQTXFWSBYJZDFF	OCCN1CCN(CCCc2c3CCCc3cc3c2CCC3)CC1	OCCN1CCN(CCCc2c3CCCc3cc3c2CCC3)CC1	2-{4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propyl]-1-piperazinyl}ethanol	"2-{4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propyl]-1-piperazinyl}ethanol;MLS000698424;SMR000224950;Oprea1_318756;AE-641/30115045;CHEMBL1619589;BDBM32314;cid_15945682;AKOS005065756;2-[4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propyl]piperazin-1-yl]ethanol;NCGC00247123-01;2-(4-(3-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)propyl)piperazin-1-yl)ethan-1-ol;""2-[4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propyl]piperazino]ethanol;hydrochloride"";""2-[4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propyl]-1-piperazinyl]ethanol;hydrochloride"";""2-[4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propyl]piperazin-1-yl]ethanol;hydrochloride"";Row107125"	328.251464	1.93295	positive	mcescaf	pluskal_nencka_mce_5000_B13_id
GEFRKHXTFACOQE-UHFFFAOYSA-N	GEFRKHXTFACOQE	CC(=O)OC1CC2CCCCC2(C)C2CC(O)C(C)(C3SCCS3)CC12	CC(=O)OC1CC2CCCCC2(C)C2CC(O)C(C)(C3SCCS3)CC12	7-(1,3-dithiolan-2-yl)-6-hydroxy-4a,7-dimethyltetradecahydro-9-phenanthrenyl acetate	7-(1,3-dithiolan-2-yl)-6-hydroxy-4a,7-dimethyltetradecahydro-9-phenanthrenyl acetate;Oprea1_334637;[7-(1,3-dithiolan-2-yl)-6-hydroxy-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-9-yl] acetate;AC-907/15498166;Row105199	398.194937	4.717800000000005	missing	mcescaf	pluskal_nencka_mce_5000_B13_id
PFOBXYIFAMBJAC-UHFFFAOYSA-N	PFOBXYIFAMBJAC	Cc1nc2c(C)c(-c3ccc(Cl)cc3)nn2c(NCCOCCO)c1	Cc1nc2c(C)c(-c3ccc(Cl)cc3)nn2c(NCCOCCO)c1	2-(2-{[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol	2-(2-{[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol;1203324-07-5;HMS3465A12;STK954958;AKOS004929071;Z1179635672;2-(2-{[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethan-1-ol	360.135304	2.00308	positive	mcescaf	pluskal_nencka_mce_5000_B13_id
WOXQQQHJNDJPHP-UHFFFAOYSA-N	WOXQQQHJNDJPHP	O=C(NC(c1cnccc1)C1CCOCC1)c1cc2c(cc1)OCO2	O=C(NC(c1cnccc1)C1CCOCC1)c1cc2c(cc1)OCO2	2034591-92-7	2034591-92-7;N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)benzo[d][1,3]dioxole-5-carboxamide;N-[oxan-4-yl(pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;N-[(oxan-4-yl)(pyridin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide;AKOS025323409;F6514-2189;Row62215	340.142307	1.67376	both	mcescaf	pluskal_nencka_mce_5000_B13_id
VQFOGXGGJWPGIM-UHFFFAOYSA-N	VQFOGXGGJWPGIM	CC12C=CC(O1)C1C(=O)N(c3cccc4ccccc34)C(=O)C12	CC12C=CC(O1)C1C(=O)N(c3cccc4ccccc34)C(=O)C12	4-methyl-2-(naphthalen-1-yl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione	4-methyl-2-(naphthalen-1-yl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione;Oprea1_447177;STL387153;AKOS000366167;AKOS024274842;EU-0018261;AG-205/33666063;7-methyl-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione;1-methyl-4-(1-naphthyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione;Row117012	305.105193	1.86367	missing	mcescaf	pluskal_nencka_mce_5000_B13_id
YFEPUYWGFASDJJ-UHFFFAOYSA-N	YFEPUYWGFASDJJ	O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2cscc2)s1	O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2cscc2)s1	2320214-33-1	2320214-33-1;N-(2-{[2,3'-bithiophene]-5-yl}-2-hydroxyethyl)-4,4,4-trifluorobutanamide;4,4,4-Trifluoro-N-[2-hydroxy-2-(5-thiophen-3-ylthiophen-2-yl)ethyl]butanamide;AKOS040699918;Row74318	349.041805	3.533970000000002	both	mcescaf	pluskal_nencka_mce_5000_B14_id
OAGQBZCINKZMEE-UHFFFAOYSA-N	OAGQBZCINKZMEE	CC(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1cc2c(cc1)OCCO2	CC(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1cc2c(cc1)OCCO2	Row193422	Row193422	481.221286	1.8481499999999995	both	mcescaf	pluskal_nencka_mce_5000_B14_id
NNHJLBMCZDJOGO-UHFFFAOYSA-N	NNHJLBMCZDJOGO	Cc1cc(NC(=O)Cn2nnnc2-c2ccc(Br)cc2)no1	Cc1cc(NC(=O)Cn2nnnc2-c2ccc(Br)cc2)no1	2-[5-(4-bromophenyl)-1H-tetraazol-1-yl]-N-(5-methyl-3-isoxazolyl)acetamide	2-[5-(4-bromophenyl)-1H-tetraazol-1-yl]-N-(5-methyl-3-isoxazolyl)acetamide;STK278517;AKOS003402289;AP-853/43405428;2-[5-(4-bromophenyl)-1H-tetrazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;2-[5-(4-bromophenyl)tetrazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;Row222400	362.012686	1.2223799999999998	missing	mcescaf	pluskal_nencka_mce_5000_B14_id
PHDRXFNTEXNDOZ-UHFFFAOYSA-N	PHDRXFNTEXNDOZ	COc1c2c(ccc1)ccn2CCC(=O)NCCc1cn(C)c2ccccc12	COc1c2c(ccc1)ccn2CCC(=O)NCCc1cn(C)c2ccccc12	3-(7-methoxy-1H-indol-1-yl)-N-[2-(1-methyl-1H-indol-3-yl)ethyl]propanamide	3-(7-methoxy-1H-indol-1-yl)-N-[2-(1-methyl-1H-indol-3-yl)ethyl]propanamide;STL561223;AKOS030523386;AO-022/43514558;3-(7-methoxyindol-1-yl)-N-[2-(1-methylindol-3-yl)ethyl]propanamide;Row194924	375.194677	2.51664	positive	mcescaf	pluskal_nencka_mce_5000_B14_id
QMOGVBWGGQQFDH-UHFFFAOYSA-N	QMOGVBWGGQQFDH	O=C(Nc1cc(OC(F)(F)F)ccc1)N1CCCC(c2nnc3ccccn23)C1	O=C(Nc1cc(OC(F)(F)F)ccc1)N1CCCC(c2nnc3ccccn23)C1	3-[1,2,4]triazolo[4,3-a]pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-1-piperidinecarboxamide	3-[1,2,4]triazolo[4,3-a]pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-1-piperidinecarboxamide;3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;STL568113;AKOS032424754;AO-022/43513971;Row194641	405.141259	2.9274600000000017	both	mcescaf	pluskal_nencka_mce_5000_B14_id
UVBIZGSKIDMXEZ-UHFFFAOYSA-N	UVBIZGSKIDMXEZ	N#Cc1ccc(Oc2ccccc2N2C(=O)C3CCCCC3C2=O)cc1	N#Cc1ccc(Oc2ccccc2N2C(=O)C3CCCCC3C2=O)cc1	4-[2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenoxy]benzonitrile	4-[2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenoxy]benzonitrile;STK121055;4-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]benzonitrile;AKOS003246155;AKOS022085569;AK-918/12902217;SR-01000424010;SR-01000424010-1;Row145035	346.131742	2.670040000000001	missing	mcescaf	pluskal_nencka_mce_5000_B14_id
YQVAQDHJIPZYHG-UHFFFAOYSA-N	YQVAQDHJIPZYHG	CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1	CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1	N-(3-(1H-1,2,3-benzotriazol-1-yl)-1-ethyl-2(1H)-pyrazinylidene)-N-phenylamine	N-(3-(1H-1,2,3-benzotriazol-1-yl)-1-ethyl-2(1H)-pyrazinylidene)-N-phenylamine;3-(benzotriazol-1-yl)-1-ethyl-N-phenylpyrazin-2-imine;AF-402/40962700;Row113806	316.143645	2.770150000000001	positive	mcescaf	pluskal_nencka_mce_5000_B14_id
LVHNNAARQBTLQN-UHFFFAOYSA-N	LVHNNAARQBTLQN	O=c1n(Cc2cc(F)cc(F)c2)nc2ccc(S(=O)(=O)N3CCOCC3)cn12	O=c1n(Cc2cc(F)cc(F)c2)nc2ccc(S(=O)(=O)N3CCOCC3)cn12	1251693-45-4	1251693-45-4;2-[(3,5-difluorophenyl)methyl]-6-(morpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-(3,5-difluorobenzyl)-6-(morpholinosulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one;AKOS021976237;F3406-8412;2-[(3,5-difluorophenyl)methyl]-6-morpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one	410.086032	1.36636	missing	mcescaf	pluskal_nencka_mce_5000_B14_id
WFTRFWSEDHVVOE-FLFQWRMESA-N	WFTRFWSEDHVVOE	COCCCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1ccccc1	COCCCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1	N-(4-chlorophenyl)-2-{(2Z)-3-(3-methoxypropyl)-4-oxo-2-[(phenylsulfonyl)imino]-1,3-thiazolidin-5-yl}acetamide	N-(4-chlorophenyl)-2-{(2Z)-3-(3-methoxypropyl)-4-oxo-2-[(phenylsulfonyl)imino]-1,3-thiazolidin-5-yl}acetamide;2-{2-[(benzenesulfonyl)imino]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-5-yl}-N-(4-chlorophenyl)acetamide;620568-48-1;STK244598;AKOS001080572;AKOS022068121;AB00729536-01;Row223570	495.06894	2.905380000000001	both	mcescaf	pluskal_nencka_mce_5000_B15_id
XRZGRKMPWSSTAF-UHFFFAOYSA-N	XRZGRKMPWSSTAF	c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1	c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1	CHEMBL4522698	CHEMBL4522698;3-(2,3-dihydro-1H-indol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;BDBM50529066;AO-476/43407081;3-(2,3-dihydroindol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;Row204612	347.120467	2.546150000000001	positive	mcescaf	pluskal_nencka_mce_5000_B15_id
RLTDFYMTYDXCSF-UHFFFAOYSA-N	RLTDFYMTYDXCSF	Cc1cc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)ccc1	Cc1cc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)ccc1	4-[5-[(4-fluorobenzyl)sulfanyl]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzyl)-1H-1,2,3-triazol-5-ylamine	4-[5-[(4-fluorobenzyl)sulfanyl]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzyl)-1H-1,2,3-triazol-5-ylamine;AO-476/43407055;5-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-[(3-methylphenyl)methyl]triazol-4-amine;Row204592	479.190358	3.0531500000000005	both	mcescaf	pluskal_nencka_mce_5000_B15_id
OFQGDOMQZCZJAC-UHFFFAOYSA-N	OFQGDOMQZCZJAC	FC(F)(F)c1nc2ccccc2n1CCNc1nn2nnnc2cc1	FC(F)(F)c1nc2ccccc2n1CCNc1nn2nnnc2cc1	STL561296	STL561296;AKOS032426512;AO-022/43514643;N-{2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]ethyl}tetraazolo[1,5-b]pyridazin-6-amine;N-{2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]ethyl}tetrazolo[1,5-b]pyridazin-6-amine;N-[1,2,3,4]TETRAAZOLO[1,5-B]PYRIDAZIN-6-YL-N-{2-[2-(TRIFLUOROMETHYL)-1H-1,3-BENZIMIDAZOL-1-YL]ETHYL}AMINE;Row194957	348.105877	0.9219499999999994	both	mcescaf	pluskal_nencka_mce_5000_B15_id
AILPXCDEDGHWQC-UHFFFAOYSA-N	AILPXCDEDGHWQC	COCCOc1cc2ncnc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)c2c(F)c1	COCCOc1cc2ncnc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)c2c(F)c1	tert-Butyl (4-((5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl)amino)phenyl)carbamate	tert-Butyl (4-((5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl)amino)phenyl)carbamate;2248003-87-2;SCHEMBL20952676;AKOS037651143;CS-15990;CS-0083754;D74488;tert-butyl N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]carbamate	428.185983	2.852040000000001	positive	mcescaf	pluskal_nencka_mce_5000_B15_id
BXMOTOWNHCSFSP-UHFFFAOYSA-N	BXMOTOWNHCSFSP	Cc1cc(-c2nc(NC(=O)CCC(=O)O)c3cc(N(C)C)ccc3c2)ccc1	Cc1cc(-c2nc(NC(=O)CCC(=O)O)c3cc(N(C)C)ccc3c2)ccc1	4-(7-(dimethylamino)-3-m-tolylisoquinolin-1-ylamino)-4-oxobutanoic acid	4-(7-(dimethylamino)-3-m-tolylisoquinolin-1-ylamino)-4-oxobutanoic acid;1415564-54-3;4-[[7-(dimethylamino)-3-(3-methylphenyl)isoquinolin-1-yl]amino]-4-oxobutanoic acid;CS-M1227;AKOS037650938;CS-15542;4-(7-(dimethylamino)-3-m-tolylisoquinolin-1-ylamino)-4-oxobutanoicacid	377.173942	2.4551500000000006	both	mcescaf	pluskal_nencka_mce_5000_B15_id
XHFIIWGBSMFZQC-UHFFFAOYSA-N	XHFIIWGBSMFZQC	COc1c(OC)cc(-c2cc3nccn3c(Nc3c(CO)cccn3)n2)cc1	COc1c(OC)cc(-c2cc3nccn3c(Nc3c(CO)cccn3)n2)cc1	1415564-51-0	1415564-51-0;(2-(7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-ylamino)pyridin-3-yl)methanol;(2-((7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl)amino)pyridin-3-yl)methanol;[2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridin-3-yl]methanol;CS-M1169;AKOS037649876;CS-13815	377.148789	0.7094199999999996	positive	mcescaf	pluskal_nencka_mce_5000_B15_id
FARNTXCAKWOTQH-UHFFFAOYSA-N	FARNTXCAKWOTQH	COc1c(C(=O)N2CCN(C(C)=O)CC2)cc(Sc2cnc(N)s2)c(C)c1	COc1c(C(=O)N2CCN(C(C)=O)CC2)cc(Sc2cnc(N)s2)c(C)c1	439578-98-0	439578-98-0;1-(4-(5-(2-aminothiazol-5-ylthio)-2-methoxy-4-methylbenzoyl)piperazin-1-yl)ethanone;1-[4-[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone;1-(4-(5-((2-aminothiazol-5-yl)thio)-2-methoxy-4-methylbenzoyl)piperazin-1-yl)ethanone;SCHEMBL14460569;CS-M1065;AKOS037649851;CS-13773	406.113333	1.32936	both	mcescaf	pluskal_nencka_mce_5000_B15_id
IIRHEKKOUWWLKG-UHFFFAOYSA-N	IIRHEKKOUWWLKG	CC(=O)N1N=C(c2c(Cl)ccc(Cl)n2)OC1c1ccccc1	CC(=O)N1N=C(c2c(Cl)ccc(Cl)n2)OC1c1ccccc1	2-(4-acetyl-5-phenyl-4,5-dihydro-1,3,4-oxadiazol-2-yl)-3,6-dichloropyridine	2-(4-acetyl-5-phenyl-4,5-dihydro-1,3,4-oxadiazol-2-yl)-3,6-dichloropyridine;AR-687/43379812;1-[5-(3,6-dichloropyridin-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone;Row233388	335.022832	3.518080000000002	missing	mcescaf	pluskal_nencka_mce_5000_B16_id
YVQLFSWAFRDEGO-UHFFFAOYSA-N	YVQLFSWAFRDEGO	O=S(=O)(c1c2ncccc2ccc1)N1CCN(S(=O)(=O)c2c3ncccc3ccc2)CC1	O=S(=O)(c1c2ncccc2ccc1)N1CCN(S(=O)(=O)c2c3ncccc3ccc2)CC1	8-{[4-(8-quinolinylsulfonyl)-1-piperazinyl]sulfonyl}quinoline	8-{[4-(8-quinolinylsulfonyl)-1-piperazinyl]sulfonyl}quinoline;8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline;AKOS002376816;AQ-390/43249222;Row231249	468.092597	1.4053400000000005	missing	mcescaf	pluskal_nencka_mce_5000_B16_id
DIJBCARHXBFGSN-JFMUQQRKSA-N	DIJBCARHXBFGSN	O=C(NN=CC1CCCCC1)c1ccc(C(=O)NN=CC2CCCCC2)o1	O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1	N'~2~,N'~5~-bis(cyclohexylmethylene)-2,5-furandicarbohydrazide	N'~2~,N'~5~-bis(cyclohexylmethylene)-2,5-furandicarbohydrazide;DIJBCARHXBFGSN-JFMUQQRKSA-N;STK420495;AKOS003307315;AK-968/40386343;2-N,5-N-bis[(E)-cyclohexylmethylideneamino]furan-2,5-dicarboxamide;Furane-2,5-dicarbohydrazide, N2',N2''-bis(cyclohexylmethylene)-;N',N'-BIS[(E)-1-CYCLOHEXYLMETHYLIDENE]-2,5-FURANDICARBOHYDRAZIDE;N'~2~,N'~5~-bis[(E)-cyclohexylmethylidene]furan-2,5-dicarbohydrazide;Row157735	372.216141	3.761980000000002	both	mcescaf	pluskal_nencka_mce_5000_B16_id
JNARZEIGEYUYPT-UHFFFAOYSA-N	JNARZEIGEYUYPT	CN(CCc1ccncc1)c1nn2c(C(F)(F)F)nnc2cc1	CN(CCc1ccncc1)c1nn2c(C(F)(F)F)nnc2cc1	N-methyl-N-[2-(pyridin-4-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine	N-methyl-N-[2-(pyridin-4-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;2549021-69-2;AKOS040730155;F6789-0711;Row65070	322.115379	1.51276	both	mcescaf	pluskal_nencka_mce_5000_B16_id
ZGPQRBDZTLLOID-UHFFFAOYSA-N	ZGPQRBDZTLLOID	COc1cccc(NC(=O)NC2CC3CCC(C2)N3C2CCOCC2)c1OC	COc1cccc(NC(=O)NC2CC3CCC(C2)N3C2CCOCC2)c1OC	1-(2,3-Dimethoxyphenyl)-3-[8-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]urea	1-(2,3-Dimethoxyphenyl)-3-[8-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]urea;2310159-09-0;AKOS040697897;Row63183	389.231456	1.6942699999999995	both	mcescaf	pluskal_nencka_mce_5000_B16_id
IMWBVGHCCYVZKF-UHFFFAOYSA-N	IMWBVGHCCYVZKF	O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC(c2cccs2)C1	O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC(c2cccs2)C1	2194906-90-4	2194906-90-4;3-(thiophen-2-yl)-1-((2-(trifluoromethoxy)phenyl)sulfonyl)pyrrolidine;3-(thiophen-2-yl)-1-[2-(trifluoromethoxy)benzenesulfonyl]pyrrolidine;AKOS040702737;F6553-0344;3-thiophen-2-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine;Row81386	377.03672	3.199770000000002	missing	mcescaf	pluskal_nencka_mce_5000_B16_id
KLHCYBWWBUMILJ-UHFFFAOYSA-N	KLHCYBWWBUMILJ	CC(=O)Nc1cc(N2CCCCC2)c(C(=O)NCCCN2CCOCC2)cc1	CC(=O)Nc1cc(N2CCCCC2)c(C(=O)NCCCN2CCOCC2)cc1	4-ACETAMIDO-N-[3-(MORPHOLIN-4-YL)PROPYL]-2-(PIPERIDIN-1-YL)BENZAMIDE	4-ACETAMIDO-N-[3-(MORPHOLIN-4-YL)PROPYL]-2-(PIPERIDIN-1-YL)BENZAMIDE;AKOS021736419	388.247441	1.2714700000000003	both	mcescaf	pluskal_nencka_mce_5000_B16_id
GJKKIQNJZAWMAS-UHFFFAOYSA-N	GJKKIQNJZAWMAS	COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2	COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2	6-chloro-3-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide	6-chloro-3-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide;AKOS005057062	366.116877	3.221960000000002	positive	mcescaf	pluskal_nencka_mce_5000_B16_id
HRIALLGZJPUOJO-UHFFFAOYSA-N	HRIALLGZJPUOJO	O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2c(cc(Cl)cc2)s1	O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2c(cc(Cl)cc2)s1	N~1~-(6-CHLORO-1,3-BENZOTHIAZOL-2-YL)-2-[3-(PIPERIDINOCARBONYL)-1H-INDAZOL-1-YL]ACETAMIDE	N~1~-(6-CHLORO-1,3-BENZOTHIAZOL-2-YL)-2-[3-(PIPERIDINOCARBONYL)-1H-INDAZOL-1-YL]ACETAMIDE;AKOS002147045;N-(6-chloro-1,3-benzothiazol-2-yl)-2-[3-(piperidine-1-carbonyl)-1H-indazol-1-yl]acetamide	453.102624	3.2720400000000014	both	mcescaf	pluskal_nencka_mce_5000_B17_id
WPHIGVWTKCSZLX-UHFFFAOYSA-N	WPHIGVWTKCSZLX	CCN1c2cc(N3CCOCC3)c(F)cc2NC2C(C(=O)OCc3ccco3)=C(C)OC21	CCN1c2cc(N3CCOCC3)c(F)cc2NC2C(C(=O)OCc3ccco3)=C(C)OC21	2-furylmethyl9-ethyl-6-fluoro-2-methyl-7-(4-morpholinyl)-3a,4,9,9a-tetrahydrofuro[2,3-b]quinoxaline-3-carboxylate	2-furylmethyl9-ethyl-6-fluoro-2-methyl-7-(4-morpholinyl)-3a,4,9,9a-tetrahydrofuro[2,3-b]quinoxaline-3-carboxylate;AG-227/37287002;furan-2-ylmethyl 9-ethyl-6-fluoro-2-methyl-7-morpholin-4-yl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;Row119237	443.185649	2.05286	missing	mcescaf	pluskal_nencka_mce_5000_B17_id
PCANANBJDAQYGI-UHFFFAOYSA-N	PCANANBJDAQYGI	Cc1c(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)cnn1-c1ccccc1	Cc1c(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)cnn1-c1ccccc1	1251610-09-9	1251610-09-9;(2-(tert-butyl)-3-(1H-pyrrol-1-yl)pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanone;4-[2-tert-butyl-3-(1H-pyrrol-1-yl)-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-5-methyl-1-phenyl-1H-pyrazole;AKOS024528835;VU0529296-1;F5999-0045;(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone;Row93131	414.216809	3.4800600000000026	positive	mcescaf	pluskal_nencka_mce_5000_B17_id
STCRSKDDWLDYSP-UHFFFAOYSA-N	STCRSKDDWLDYSP	O=C(c1cccc(-c2cnc(N3CCCCCC3)cc2)c1)N1CCC2(CC1)OCCO2	O=C(c1cccc(-c2cnc(N3CCCCCC3)cc2)c1)N1CCC2(CC1)OCCO2	8-{3-[6-(AZEPAN-1-YL)PYRIDIN-3-YL]BENZOYL}-1,4-DIOXA-8-AZASPIRO[4.5]DECANE	8-{3-[6-(AZEPAN-1-YL)PYRIDIN-3-YL]BENZOYL}-1,4-DIOXA-8-AZASPIRO[4.5]DECANE;AKOS021981519	421.236542	3.292760000000002	positive	mcescaf	pluskal_nencka_mce_5000_B17_id
JBNXLEJYTVBBHC-UHFFFAOYSA-N	JBNXLEJYTVBBHC	COc1cc(OC)c(C(=O)NC2CCN(c3nnc(N4CCSCC4)cc3)CC2)cc1	COc1cc(OC)c(C(=O)NC2CCN(c3nnc(N4CCSCC4)cc3)CC2)cc1	2,4-DIMETHOXY-N-{1-[6-(THIOMORPHOLIN-4-YL)PYRIDAZIN-3-YL]PIPERIDIN-4-YL}BENZAMIDE	2,4-DIMETHOXY-N-{1-[6-(THIOMORPHOLIN-4-YL)PYRIDAZIN-3-YL]PIPERIDIN-4-YL}BENZAMIDE;AKOS005057115	443.199111	0.7050500000000015	positive	mcescaf	pluskal_nencka_mce_5000_B17_id
YHRLLHJWVKQBLR-UHFFFAOYSA-N	YHRLLHJWVKQBLR	Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1	Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1	2-(4-{[1,2-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrol-3-yl]sulfonyl}piperazin-1-yl)pyrimidine	2-(4-{[1,2-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrol-3-yl]sulfonyl}piperazin-1-yl)pyrimidine;AKOS021867093	418.124566	1.0882800000000004	positive	mcescaf	pluskal_nencka_mce_5000_B17_id
BPXJXCVYEZUYRH-UHFFFAOYSA-N	BPXJXCVYEZUYRH	Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3cccs3)n2)CC1	Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3cccs3)n2)CC1	1-[(3,5-DIMETHYL-1,2-OXAZOL-4-YL)SULFONYL]-N-{2-[2-(THIOPHEN-2-YL)-1,3-THIAZOL-4-YL]ETHYL}PIPERIDINE-4-CARBOXAMIDE	1-[(3,5-DIMETHYL-1,2-OXAZOL-4-YL)SULFONYL]-N-{2-[2-(THIOPHEN-2-YL)-1,3-THIAZOL-4-YL]ETHYL}PIPERIDINE-4-CARBOXAMIDE;AKOS002138759	480.095968	2.583880000000001	both	mcescaf	pluskal_nencka_mce_5000_B17_id
XBDBMKOPNQANJN-UHFFFAOYSA-N	XBDBMKOPNQANJN	O=C(CCn1nnc2c1ccc(-c1noc(COc3ccc(F)cc3)n1)c2)N1CCCCCC1	O=C(CCn1nnc2c1ccc(-c1noc(COc3ccc(F)cc3)n1)c2)N1CCCCCC1	1-(AZEPAN-1-YL)-3-(5-{5-[(4-FLUOROPHENOXY)METHYL]-1,2,4-OXADIAZOL-3-YL}-1H-1,2,3-BENZOTRIAZOL-1-YL)PROPAN-1-ONE	1-(AZEPAN-1-YL)-3-(5-{5-[(4-FLUOROPHENOXY)METHYL]-1,2,4-OXADIAZOL-3-YL}-1H-1,2,3-BENZOTRIAZOL-1-YL)PROPAN-1-ONE;AKOS021942430	464.197217	2.666540000000001	positive	mcescaf	pluskal_nencka_mce_5000_B17_id
KICYKZDQGNJAEI-UHFFFAOYSA-N	KICYKZDQGNJAEI	COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1	COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1	7-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}-2-methyl-2H-1,4-benzoxazin-3(4H)-one	7-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}-2-methyl-2H-1,4-benzoxazin-3(4H)-one;STK665966;AKOS005536543;AO-080/43441672;Row196484	370.152872	0.9049399999999996	both	mcescaf	pluskal_nencka_mce_5000_B18_id
RXESJWRWQWCTAV-UHFFFAOYSA-N	RXESJWRWQWCTAV	OCCSc1cccc(-c2nc(SCCO)c3CCCc3c2)n1	OCCSc1cccc(-c2nc(SCCO)c3CCCc3c2)n1	DTXSID601115086	DTXSID601115086;AT-662/43485225;1133105-90-4;2-[(6-{1-[(2-hydroxyethyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl}-2-pyridinyl)sulfanyl]ethanol;2-[[6-[6,7-Dihydro-1-[(2-hydroxyethyl)thio]-5H-cyclopenta[c]pyridin-3-yl]-2-pyridinyl]thio]ethanol;Row239246	348.09662	2.09564	positive	mcescaf	pluskal_nencka_mce_5000_B18_id
FAHZXGJFHYJMLU-UHFFFAOYSA-N	FAHZXGJFHYJMLU	Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1	Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1	5-(2-{[2-(5-METHYL-1H-INDOL-3-YL)ETHYL]CARBAMOYL}ETHYL)-N-PHENYL-1,3,4-THIADIAZOLE-2-CARBOXAMIDE	5-(2-{[2-(5-METHYL-1H-INDOL-3-YL)ETHYL]CARBAMOYL}ETHYL)-N-PHENYL-1,3,4-THIADIAZOLE-2-CARBOXAMIDE;HMS3516L04;AKOS001537754	433.157246	2.843750000000001	both	mcescaf	pluskal_nencka_mce_5000_B18_id
PMPHCGXWGWRVSJ-UHFFFAOYSA-N	PMPHCGXWGWRVSJ	O=C(C1CCN(Cc2c(-n3cccc3)n(-c3ccccc3)nc2)CC1)N1CCN(c2ccccc2)CC1	O=C(C1CCN(Cc2c(-n3cccc3)n(-c3ccccc3)nc2)CC1)N1CCN(c2ccccc2)CC1	1-PHENYL-4-(1-{[1-PHENYL-5-(1H-PYRROL-1-YL)-1H-PYRAZOL-4-YL]METHYL}PIPERIDINE-4-CARBONYL)PIPERAZINE	1-PHENYL-4-(1-{[1-PHENYL-5-(1H-PYRROL-1-YL)-1H-PYRAZOL-4-YL]METHYL}PIPERIDINE-4-CARBONYL)PIPERAZINE;HMS1635C22;HMS3470F01;AKOS001895022;CCG-158593	494.27941	3.4084600000000025	positive	mcescaf	pluskal_nencka_mce_5000_B18_id
MHCZQXFSLYEGAE-UHFFFAOYSA-N	MHCZQXFSLYEGAE	Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccccc3OCCN3CCOCC3)C2)n1	Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccccc3OCCN3CCOCC3)C2)n1	EiM08-38574	EiM08-38574;STL494015;AKOS032424009;AO-022/43513285;1-(4,6-dimethyl-2-pyrimidinyl)-N-{2-[2-(4-morpholinyl)ethoxy]phenyl}-3-piperidinecarboxamide;1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[2-(morpholin-4-yl)ethoxy]phenyl}piperidine-3-carboxamide;Row194282	439.25834	1.326490000000001	positive	mcescaf	pluskal_nencka_mce_5000_B18_id
OCCKSHXBVJBZJW-UHFFFAOYSA-N	OCCKSHXBVJBZJW	O=C1c2c(cc(Br)cc2)C(=O)N1CN1CCOCC1	O=C1c2c(cc(Br)cc2)C(=O)N1CN1CCOCC1	5-Bromo-2-(morpholinomethyl)isoindoline-1,3-dione	5-Bromo-2-(morpholinomethyl)isoindoline-1,3-dione;301210-67-3;5-Bromo-2-morpholin-4-ylmethyl-isoindole-1,3-dione;5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione;5-bromo-2-(4-morpholinylmethyl)-1H-isoindole-1,3(2H)-dione;STK387042;AKOS000732649;AG-690/11350306;BRD-K51334958-001-01-6;5-bromo-2-(morpholin-4-ylmethyl)-1H-isoindole-1,3(2H)-dione;5-bromo-2-[(morpholin-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione;Row124604	324.010954	1.2253799999999997	missing	mcescaf	pluskal_nencka_mce_5000_B18_id
GLWDVGAXLSIULS-UHFFFAOYSA-N	GLWDVGAXLSIULS	CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1	CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1	6-methyl-4-(5-methyl-2-furyl)-N-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide	6-methyl-4-(5-methyl-2-furyl)-N-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide;CBMicro_030769;Oprea1_535334;HMS1679I04;STL168822;AKOS000623780;AKOS024298750;6-methyl-4-(5-methylfuran-2-yl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide;BIM-0030740.P001;AK-968/12164316;SR-01000430787;SR-01000430787-1;Z47739480;6-methyl-4-(5-methylfuran-2-yl)-N-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide;Row151488	327.104148	2.52949	negative	mcescaf	pluskal_nencka_mce_5000_B18_id
QVJRURIGWGEIKT-UHFFFAOYSA-N	QVJRURIGWGEIKT	CCN1C(=O)COc2c1cc(-c1csc(NC(=O)CCc3ccc(C)cc3)n1)cc2	CCN1C(=O)COc2c1cc(-c1csc(NC(=O)CCc3ccc(C)cc3)n1)cc2	AKOS004928261	AKOS004928261;N-[4-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide	421.146013	2.722050000000001	both	mcescaf	pluskal_nencka_mce_5000_B18_id
NCQKHQBESWMSES-UHFFFAOYSA-N	NCQKHQBESWMSES	COc1ccccc1-c1nc(SCc2ccncc2)c(C#N)cc1	COc1ccccc1-c1nc(SCc2ccncc2)c(C#N)cc1	6-(2-methoxyphenyl)-2-[(4-pyridinylmethyl)sulfanyl]nicotinonitrile	6-(2-methoxyphenyl)-2-[(4-pyridinylmethyl)sulfanyl]nicotinonitrile;AKOS004114165;CCG-344742;AM-807/43367382;6-(2-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile;Row164734	333.093583	3.2563200000000023	positive	mcescaf	pluskal_nencka_mce_5000_B19_id
OROWPZZWTYLNEV-UHFFFAOYSA-N	OROWPZZWTYLNEV	O=C1C2C3C=CC(C2C(=O)N1Cc1cnccc1)C1C(=O)N(Cc2cnccc2)C(=O)C31	O=C1C2C3C=CC(C2C(=O)N1Cc1cnccc1)C1C(=O)N(Cc2cnccc2)C(=O)C31	2,6-bis(pyridin-3-ylmethyl)hexahydro-4,8-ethenopyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone	2,6-bis(pyridin-3-ylmethyl)hexahydro-4,8-ethenopyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone;CBMicro_048121;ChemDiv1_007494;HMS608E14;STK825643;AKOS000591956;AKOS024306078;BIM-0048067.P001;UNM000000595601;AO-081/14337037;SR-01000466714;SR-01000466714-1;BRD-A50710611-001-01-9;4,10-bis(3-pyridinylmethyl)-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-3,5,9,11-tetrone;4,10-bis(pyridin-3-ylmethyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;Row196812	428.148455	1.0855799999999998	negative	mcescaf	pluskal_nencka_mce_5000_B19_id
ZDSHEBAVQCBURR-WOJGMQOQSA-N	ZDSHEBAVQCBURR	CC(=NNC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1	C/C(=N\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1	3-(1-methyl-1H-pyrrol-2-yl)-N'-[(1E)-1-(pyridin-4-yl)ethylidene]-1H-pyrazole-5-carbohydrazide	3-(1-methyl-1H-pyrrol-2-yl)-N'-[(1E)-1-(pyridin-4-yl)ethylidene]-1H-pyrazole-5-carbohydrazide;3-(1-methylpyrrol-2-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide;1285566-83-7;STK110508;AKOS001641389;AF-399/14339003;3-(1-methyl-1H-pyrrol-2-yl)-N'-[1-(4-pyridinyl)ethylidene]-1H-pyrazole-5-carbohydrazide;Row110340	308.138559	1.4747599999999998	both	mcescaf	pluskal_nencka_mce_5000_B19_id
WHYUZULGNZSKAX-UHFFFAOYSA-N	WHYUZULGNZSKAX	CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1	CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1	N-ethyl-N-{[6-(1-phenoxypropyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}ethanamine	N-ethyl-N-{[6-(1-phenoxypropyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}ethanamine;CHEMBL3445919;STL112676;AKOS005723400;AO-365/43463222;N,N-diethyl-N-{[6-(1-phenoxypropyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}amine;Row201338	345.162331	2.7716600000000016	positive	mcescaf	pluskal_nencka_mce_5000_B19_id
PIZQKOSQBSIESB-UHFFFAOYSA-N	PIZQKOSQBSIESB	Cc1cnc(NC(=O)CSc2n[nH]c(C(NC(=O)c3c(Cl)cc(Cl)cc3)C(C)C)n2)s1	Cc1cnc(NC(=O)CSc2n[nH]c(C(NC(=O)c3c(Cl)cc(Cl)cc3)C(C)C)n2)s1	2,4-dichloro-N-[2-methyl-1-[3-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide	2,4-dichloro-N-[2-methyl-1-[3-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide;2,4-dichloro-N-{2-methyl-1-[5-({2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]propyl}benzamide;Row188805	498.046621	4.081570000000003	both	mcescaf	pluskal_nencka_mce_5000_B19_id
RKVPZRHMYDDGTA-UHFFFAOYSA-N	RKVPZRHMYDDGTA	COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC	COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC	CHEMBL180637	CHEMBL180637;AT-417/43484943;4-[4-(4-pyridinyl)-6-(3,4,5-trimethoxyphenyl)-2-pyrimidinyl]morpholine;Row239170	408.179755	0.5401199999999997	positive	mcescaf	pluskal_nencka_mce_5000_B19_id
KLCRMNQOYHEXNH-UHFFFAOYSA-N	KLCRMNQOYHEXNH	Cc1c(CN2CC3(C)CC2CC(C)(C)C3)c(=O)c2cccc(C)c2[nH]1	Cc1c(CN2CC3(C)CC2CC(C)(C)C3)c(=O)c2cccc(C)c2[nH]1	2,8-dimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4-quinolinol	2,8-dimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4-quinolinol;347364-83-4;2,8-dimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one;Oprea1_078053;Oprea1_544667;AE-641/40777762;CCG-19794;STK939245;AKOS001645957;AKOS005668403;AKOS016312926;SR-01000485170;SR-01000485170-1;2,8-dimethyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]quinolin-4(1H)-one;2,8-DIMETHYL-3-({1,3,3-TRIMETHYL-6-AZABICYCLO[3.2.1]OCTAN-6-YL}METHYL)QUINOLIN-4-OL;Row107380	338.235814	4.852880000000004	both	mcescaf	pluskal_nencka_mce_5000_B19_id
QYBFHUUUTSZUTO-UHFFFAOYSA-N	QYBFHUUUTSZUTO	O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1	O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1	2-[1-(2,1,3-BENZOXADIAZOLE-4-SULFONYL)PIPERIDINE-4-CARBONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE	2-[1-(2,1,3-BENZOXADIAZOLE-4-SULFONYL)PIPERIDINE-4-CARBONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE;HMS3527I16;AKOS002104953;CCG-196861	426.136176	1.5625499999999997	both	mcescaf	pluskal_nencka_mce_5000_B19_id
MESZUNKTCYOZRK-UHFFFAOYSA-N	MESZUNKTCYOZRK	CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1	CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1	Row121339	Row121339	416.151826	2.258889999999999	both	mcescaf	pluskal_nencka_mce_5000_B20_id
YHNRWYMFUPQKJZ-WSDLNYQXSA-N	YHNRWYMFUPQKJZ	Cc1c(OCC(=O)NN=Cc2cc3c(cc2)OCCO3)cc(C(C)C)cc1	Cc1c(OCC(=O)N/N=C/c2cc3c(cc2)OCCO3)cc(C(C)C)cc1	N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)-2-(5-isopropyl-2-methylphenoxy)acetohydrazide	N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)-2-(5-isopropyl-2-methylphenoxy)acetohydrazide;MLS000561397;CHEMBL1976549;AKOS000361330;N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide;SMR000174280;AG-690/08755064;(5-Isopropyl-2-methyl-phenoxy)-acetic acid (2,3-dihydro-benzo[1,4]dioxin-6-ylmethylene)-hydrazide;Row122876	368.173607	1.86736	positive	mcescaf	pluskal_nencka_mce_5000_B20_id
HXNFQTIYZFUYEW-GZIVZEMBSA-N	HXNFQTIYZFUYEW	COc1c(OCC(=O)O)c(Cl)cc(C=NNC(=O)c2cc3c(ccc(Br)c3)o2)c1	COc1c(OCC(=O)O)c(Cl)cc(/C=N/NC(=O)c2cc3c(ccc(Br)c3)o2)c1	STK198337	STK198337;AKOS000333498;{4-[(E)-{2-[(5-bromo-1-benzofuran-2-yl)carbonyl]hydrazinylidene}methyl]-2-chloro-6-methoxyphenoxy}acetic acid;2-{4-[(E)-{[(5-BROMO-1-BENZOFURAN-2-YL)FORMAMIDO]IMINO}METHYL]-2-CHLORO-6-METHOXYPHENOXY}ACETIC ACID;Row183555	479.972376	2.6219400000000013	both	mcescaf	pluskal_nencka_mce_5000_B20_id
VGCGDSGYUUMQIE-CVKSISIWSA-N	VGCGDSGYUUMQIE	N#Cc1ccccc1COc1ccc(C=NNC(=O)c2cc3ccccc3o2)cc1	N#Cc1ccccc1COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1	N'-[(E)-{4-[(2-cyanobenzyl)oxy]phenyl}methylidene]-1-benzofuran-2-carbohydrazide	N'-[(E)-{4-[(2-cyanobenzyl)oxy]phenyl}methylidene]-1-benzofuran-2-carbohydrazide;STK201009;AKOS000333196;Row183563	395.126991	3.537710000000001	positive	mcescaf	pluskal_nencka_mce_5000_B20_id
CSJWRKBDKXOSLX-UHFFFAOYSA-N	CSJWRKBDKXOSLX	Cc1cc(COc2cc(C)cc3c2c2c(CCC2)c(=O)o3)ccc1	Cc1cc(COc2cc(C)cc3c2c2c(CCC2)c(=O)o3)ccc1	7-methyl-9-[(3-methylbenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one	7-methyl-9-[(3-methylbenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one;STK921073;AKOS002377808;7-methyl-9-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;AE-641/14575028;7-METHYL-9-[(3-METHYLPHENYL)METHOXY]-1H,2H,3H,4H-CYCLOPENTA[C]CHROMEN-4-ONE;Row106913	320.141244	4.213050000000004	positive	mcescaf	pluskal_nencka_mce_5000_B20_id
XVTLRZDHWFYGOD-UHFFFAOYSA-N	XVTLRZDHWFYGOD	CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2c(ccc(C)c2)N(C)C3(C)C)cc1	CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2c(ccc(C)c2)N(C)C3(C)C)cc1	N-[4-[(4,4,5,8-tetramethyldithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]sulfonylacetamide	N-[4-[(4,4,5,8-tetramethyldithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]sulfonylacetamide;355824-76-9;N-[(4-{[(1Z)-4,4,5,8-tetramethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}phenyl)sulfonyl]acetamide;Oprea1_421871;STK003555;AKOS001698715;AJ-292/14597109;(Z)-N-((4-((4,4,5,8-tetramethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene)amino)phenyl)sulfonyl)acetamide;N-(4-{[(1Z)-4,4,5,8-TETRAMETHYL-1H,4H,5H-[1,2]DITHIOLO[3,4-C]QUINOLIN-1-YLIDENE]AMINO}BENZENESULFONYL)ACETAMIDE;N-acetyl-4-[(4,4,5,8-tetramethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene)amino]benzenesulfonamide;Row140449	473.090155	4.068340000000004	both	mcescaf	pluskal_nencka_mce_5000_B20_id
ONGYBDFXJVCKEV-UHFFFAOYSA-N	ONGYBDFXJVCKEV	COc1ccc(C(=O)NCc2nn(C3CCCC3)c(C3CC3)c2)cc1	COc1ccc(C(=O)NCc2nn(C3CCCC3)c(C3CC3)c2)cc1	1448077-46-0	1448077-46-0;N-((1-cyclopentyl-5-cyclopropyl-1H-pyrazol-3-yl)methyl)-4-methoxybenzamide;N-[(1-cyclopentyl-5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-methoxybenzamide;AKOS024563506;F6440-4267;N-[(1-CYCLOPENTYL-5-CYCLOPROPYLPYRAZOL-3-YL)METHYL]-4-METHOXYBENZAMIDE;Row68343	339.194677	3.187660000000001	positive	mcescaf	pluskal_nencka_mce_5000_B20_id
PZWDSXVJIJBNPG-UHFFFAOYSA-N	PZWDSXVJIJBNPG	COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1c(OC)ccc(OC)c1	COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1c(OC)ccc(OC)c1	Methyl 7-(2,5-dimethoxyphenyl)-5-methyl-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate	Methyl 7-(2,5-dimethoxyphenyl)-5-methyl-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;PZWDSXVJIJBNPG-UHFFFAOYSA-N;STK375669;AKOS005447725;methyl 7-(2,5-dimethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;7H-Thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 2,3-dihydro-7-(2,5-dimethoxyphenyl)-5-methyl-3-oxo-, methyl ester;Methyl 7-(2,5-dimethoxyphenyl)-5-methyl-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate #;Row149471	362.093643	1.1573699999999998	positive	mcescaf	pluskal_nencka_mce_5000_B20_id
KXTJVMFJOZZXKT-UHFFFAOYSA-N	KXTJVMFJOZZXKT	O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(=O)c2c(cc(Br)cc2)o1	O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(=O)c2c(cc(Br)cc2)o1	7-bromo-4-oxo-N-[4-(1H-tetrazol-1-yl)phenyl]-4H-chromene-2-carboxamide	7-bromo-4-oxo-N-[4-(1H-tetrazol-1-yl)phenyl]-4H-chromene-2-carboxamide;912895-52-4;STK519138;AKOS002292357;Z1213700818;Row234545	410.996701	2.62964	negative	mcescaf	pluskal_nencka_mce_5000_B21_id
OWXZUTOEMOGJFC-UHFFFAOYSA-N	OWXZUTOEMOGJFC	COc1c(C=NC2=NN(c3ccccc3)CC2)cc(Cl)cc1Cl	COc1c(C=NC2=NN(c3ccccc3)CC2)cc(Cl)cc1Cl	2-Pyrazolin-3-amine, N-(3,5-dichloro-2-methoxybenzylidene)-1-phenyl-	2-Pyrazolin-3-amine, N-(3,5-dichloro-2-methoxybenzylidene)-1-phenyl-;OWXZUTOEMOGJFC-RGVLZGJSSA-N;STK067551;AKOS001743298;1-(3,5-dichloro-2-methoxyphenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine;AG-205/14672014;N-(3,5-dichloro-2-methoxybenzylidene)-N-(1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)amine;N-[(E)-(3,5-Dichloro-2-methoxyphenyl)methylidene]-1-phenyl-4,5-dihydro-1H-pyrazol-3-amine;N-[(E)-(3,5-Dichloro-2-methoxyphenyl)methylidene]-1-phenyl-4,5-dihydro-1H-pyrazol-3-amine #;N-[(E)-1-(3,5-dichloro-2-methoxyphenyl)methylidene]-N-(1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)amine;Row116154	347.059217	3.746970000000003	missing	mcescaf	pluskal_nencka_mce_5000_B21_id
LQAIALVFPHCXFW-YSSHILMVSA-N	LQAIALVFPHCXFW	COc1cc(NC(=O)C2C3C=CC4(CN(CC5CCCO5)C(=O)C24)O3)cc(OC)c1OC	COc1cc(NC(=O)C2C3C=C[C@]4(CN(CC5CCCO5)C(=O)C24)O3)cc(OC)c1OC	Row193612	Row193612	444.189651	-0.1559399999999982	positive	mcescaf	pluskal_nencka_mce_5000_B21_id
REGKJMCAFMDIKC-UHFFFAOYSA-N	REGKJMCAFMDIKC	COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1	COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1	3-[(3-methoxybenzoyl)amino]phenyl 1-(3,5-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxylate	3-[(3-methoxybenzoyl)amino]phenyl 1-(3,5-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxylate;3-{[(3-methoxyphenyl)carbonyl]amino}phenyl 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;STK290691;AKOS003386316;AKOS022068363;[3-[(3-methoxybenzoyl)amino]phenyl] 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate;AK-918/43446451;Row148046	458.184172	2.672670000000001	both	mcescaf	pluskal_nencka_mce_5000_B21_id
HFUFGSBTLQBCFW-UHFFFAOYSA-N	HFUFGSBTLQBCFW	O=C1Nc2ccccc2C12NN=C(Cc1nc3ccccc3s1)O2	O=C1Nc2ccccc2C12NN=C(Cc1nc3ccccc3s1)O2	2-(2-oxo-1,3,4',5'-tetrahydrospiro[2H-indole-3,5'-[1,3,4]-oxadiazole]-2'-ylmethyl)-1,3-benzothiazole	2-(2-oxo-1,3,4',5'-tetrahydrospiro[2H-indole-3,5'-[1,3,4]-oxadiazole]-2'-ylmethyl)-1,3-benzothiazole;AP-185/40702344;5'-(1,3-benzothiazol-2-ylmethyl)spiro[1H-indole-3,2'-3H-1,3,4-oxadiazole]-2-one;Row210907	336.068097	1.65875	missing	mcescaf	pluskal_nencka_mce_5000_B21_id
UEIQYRCXPMOTHA-UHFFFAOYSA-N	UEIQYRCXPMOTHA	CCc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3Cc3ccncc3)OCO5)n2)cc1	CCc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3Cc3ccncc3)OCO5)n2)cc1	6-({[3-(4-ETHYLPHENYL)-1,2,4-OXADIAZOL-5-YL]METHYL}SULFANYL)-7-[(PYRIDIN-4-YL)METHYL]-2H,7H,8H-[1,3]DIOXOLO[4,5-G]QUINAZOLIN-8-ONE	6-({[3-(4-ETHYLPHENYL)-1,2,4-OXADIAZOL-5-YL]METHYL}SULFANYL)-7-[(PYRIDIN-4-YL)METHYL]-2H,7H,8H-[1,3]DIOXOLO[4,5-G]QUINAZOLIN-8-ONE;HMS3546N05;AKOS005037540	499.131425	3.3676900000000023	positive	mcescaf	pluskal_nencka_mce_5000_B21_id
YDWPBVCEEGASAL-UHFFFAOYSA-N	YDWPBVCEEGASAL	CCOc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5cc(C(F)(F)F)ccc5)no4)C3C2=O)cc1	CCOc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5cc(C(F)(F)F)ccc5)no4)C3C2=O)cc1	5-(4-ETHOXYPHENYL)-1-({3-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}METHYL)-1H,3AH,4H,5H,6H,6AH-PYRROLO[3,4-D][1,2,3]TRIAZOLE-4,6-DIONE	5-(4-ETHOXYPHENYL)-1-({3-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}METHYL)-1H,3AH,4H,5H,6H,6AH-PYRROLO[3,4-D][1,2,3]TRIAZOLE-4,6-DIONE;AKOS021797108	486.126338	2.3150400000000007	missing	mcescaf	pluskal_nencka_mce_5000_B21_id
WZAQJAOJSYRYDC-UHFFFAOYSA-N	WZAQJAOJSYRYDC	COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O)cc1	COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O)cc1	3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-hydroxyphenyl)-N-(4-methoxybenzyl)propanamide	3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-hydroxyphenyl)-N-(4-methoxybenzyl)propanamide;ChemDiv3_005476;SCHEMBL5307874;HMS1488I20;STL291093;AKOS000457489;IDI1_023386;N-(2-hydroxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide;AP-853/41872901;3-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(2-hydroxyphenyl)-N-(4-methoxybenzyl)propanamide;Row221358	466.119857	1.64594	positive	mcescaf	pluskal_nencka_mce_5000_B21_id
OXLPRBMVUQVNJP-UHFFFAOYSA-N	OXLPRBMVUQVNJP	CN1C(=O)NC(c2cc(C(F)(F)F)ccc2)C2=C1CCCC2=O	CN1C(=O)NC(c2cc(C(F)(F)F)ccc2)C2=C1CCCC2=O	1-methyl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-2,5(1H,3H)-dione	1-methyl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-2,5(1H,3H)-dione;STK970321;1-methyl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione;Row111183	324.108562	3.2991800000000016	positive	mcescaf	pluskal_nencka_mce_5000_B22_id
ALUAWMIKIFEMQG-UHFFFAOYSA-N	ALUAWMIKIFEMQG	CN(C)CCOc1cc2c(cc1)C(=O)Cc1ccccc1S2	CN(C)CCOc1cc2c(cc1)C(=O)Cc1ccccc1S2	7-[2-(dimethylamino)ethoxy]dibenzo[b,f]thiepin-10(11H)-one	7-[2-(dimethylamino)ethoxy]dibenzo[b,f]thiepin-10(11H)-one;Oprea1_024537;AE-641/30155009;CHEMBL1619204;2-[2-(dimethylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one;Row107273	313.11365	2.729150000000001	positive	mcescaf	pluskal_nencka_mce_5000_B22_id
XQXMSFMRRVOMTR-UHFFFAOYSA-N	XQXMSFMRRVOMTR	Cc1cnc(Sc2c(I)cccn2)cc1	Cc1cnc(Sc2c(I)cccn2)cc1	3-iodo-2-pyridinyl 5-methyl-2-pyridinyl sulfide	3-iodo-2-pyridinyl 5-methyl-2-pyridinyl sulfide;2-(3-iodopyridin-2-yl)sulfanyl-5-methylpyridine;AJ-333/15479003;Row142202	327.953117	3.2700900000000024	positive	mcescaf	pluskal_nencka_mce_5000_B22_id
BLMXJOXYGMYMCG-UHFFFAOYSA-N	BLMXJOXYGMYMCG	COC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Cl)s1	COC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Cl)s1	AKOS000278639	AKOS000278639;AU-059/43515437;methyl 5-chloro-4-(4-chlorobenzoyl)-2-thiophenecarboxylate;Row239655	313.95712	3.9083700000000015	missing	mcescaf	pluskal_nencka_mce_5000_B22_id
XONCEHAMRMVSGR-UHFFFAOYSA-N	XONCEHAMRMVSGR	O=C1c2c(cc(Cl)s2)S(=O)(=O)N1CCCC1OCCO1	O=C1c2c(cc(Cl)s2)S(=O)(=O)N1CCCC1OCCO1	AKOS000278635	AKOS000278635;AU-059/43515480;5-chloro-2-[3-(1,3-dioxolan-2-yl)propyl]thieno[2,3-d]isothiazol-3(2H)-one 1,1-dioxide;Row239670	336.984542	1.53638	missing	mcescaf	pluskal_nencka_mce_5000_B22_id
SKTVLCDNXRYURX-UHFFFAOYSA-N	SKTVLCDNXRYURX	Cc1c(C(=O)NCCS(=O)(=O)N(C)C)c(=O)n(CC2CC2)c(C)c1	Cc1c(C(=O)NCCS(=O)(=O)N(C)C)c(=O)n(CC2CC2)c(C)c1	1-(cyclopropylmethyl)-N-[2-(dimethylsulfamoyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide	1-(cyclopropylmethyl)-N-[2-(dimethylsulfamoyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide;1676069-70-7;1-(cyclopropylmethyl)-N-{2-[(dimethylamino)sulfonyl]ethyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide;EiM08-38868;STL422620;AKOS025257698;AO-022/43513506;Row194399	355.156577	1.2320999999999998	positive	mcescaf	pluskal_nencka_mce_5000_B22_id
JMJYNHQMGXWZDN-UHFFFAOYSA-N	JMJYNHQMGXWZDN	Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1	Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1	2-hydroxy-2,2-bis(3-methylphenyl)-N-(1-piperidinyl)acetamide	2-hydroxy-2,2-bis(3-methylphenyl)-N-(1-piperidinyl)acetamide;Oprea1_137223;Oprea1_642732;2-hydroxy-2,2-bis(3-methylphenyl)-N-piperidin-1-ylacetamide;STK764776;AKOS000671213;AG-690/15435066;SR-01000533181;SR-01000533181-1;2-hydroxy-2,2-bis(3-methylphenyl)-N-(piperidin-1-yl)acetamide;Row128543	338.199428	2.837600000000001	positive	mcescaf	pluskal_nencka_mce_5000_B22_id
CNYVPRIGBOOHDC-UHFFFAOYSA-N	CNYVPRIGBOOHDC	COc1cc2c(cc1)cc(C1SCC(=O)N1c1c(F)cc(F)cc1)cc2	COc1cc2c(cc1)cc(C1SCC(=O)N1c1c(F)cc(F)cc1)cc2	3-(2,4-difluorophenyl)-2-(6-methoxy-2-naphthyl)-1,3-thiazolidin-4-one	3-(2,4-difluorophenyl)-2-(6-methoxy-2-naphthyl)-1,3-thiazolidin-4-one;AR-685/43343164;3-(2,4-difluorophenyl)-2-(6-methoxynaphthalen-2-yl)-1,3-thiazolidin-4-one;Row233247	371.079156	3.5790500000000023	positive	mcescaf	pluskal_nencka_mce_5000_B22_id
CHAOJHXKJJCNDG-UHFFFAOYSA-N	CHAOJHXKJJCNDG	CCOc1c(OC)cc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)c(C)o2)cc1	CCOc1c(OC)cc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)c(C)o2)cc1	1189718-94-2	1189718-94-2;3-((2-(4-ethoxy-3-methoxyphenyl)-5-methyloxazol-4-yl)methyl)benzofuro[3,2-d]pyrimidin-4(3H)-one;5-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one;AKOS005033661;VU0619514-1;BRD-K74066981-001-01-8;F3398-2892;3-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;3-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one;Row93816	431.148121	3.190510000000001	positive	mcescaf	pluskal_nencka_mce_5000_C3_id
BMPKOXSAQXZPCM-PXLXIMEGSA-N	BMPKOXSAQXZPCM	CCCCCCc1ccc(C(C)=NNC(=O)c2n[nH]c3c2CCC3)cc1	CCCCCCc1ccc(/C(C)=N/NC(=O)c2n[nH]c3c2CCC3)cc1	N'-[1-(4-hexylphenyl)ethylidene]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide	N'-[1-(4-hexylphenyl)ethylidene]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide;AG-690/10115008;N-[(E)-1-(4-hexylphenyl)ethylideneamino]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide;Row123495	352.226312	3.901650000000002	both	mcescaf	pluskal_nencka_mce_5000_C3_id
HPJHEPAGWJSHLV-UHFFFAOYSA-N	HPJHEPAGWJSHLV	CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O	CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O	921468-90-8	921468-90-8;5-ethoxy-3-(2-ethoxyethyl)-1,6-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione;AKOS024626794;F2094-0500;5-ethoxy-3-(2-ethoxyethyl)-1,6-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;Row66520	307.153206	1.6930599999999998	positive	mcescaf	pluskal_nencka_mce_5000_C3_id
KEBMYHDSNUZBBB-UHFFFAOYSA-N	KEBMYHDSNUZBBB	O=C(Nc1ccc(-c2ccccc2C(F)(F)F)s1)C(F)(F)F	O=C(Nc1ccc(-c2ccccc2C(F)(F)F)s1)C(F)(F)F	2,2,2-trifluoro-N-{5-[2-(trifluoromethyl)phenyl]-2-thienyl}acetamide	2,2,2-trifluoro-N-{5-[2-(trifluoromethyl)phenyl]-2-thienyl}acetamide;CHEMBL4990115;2,2,2-trifluoro-N-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]acetamide;AI-942/42302153;Row139801	339.015254	4.11936	negative	mcescaf	pluskal_nencka_mce_5000_C3_id
HAZMZKQLSLJMNY-UHFFFAOYSA-N	HAZMZKQLSLJMNY	O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2	O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2	3-[(2-chlorobenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one	3-[(2-chlorobenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one;3-((2-CHLOROBENZYL)OXY)-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-6-ONE;Oprea1_038500;Oprea1_055890;SCHEMBL4710646;STL459935;3-[(2-chlorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;AKOS000522237;3-[(2-CHLOROPHENYL)METHOXY]-6H,7H,8H,9H,10H-CYCLOHEXA[C]CHROMEN-6-ONE;Row127151	340.086622	4.749130000000004	positive	mcescaf	pluskal_nencka_mce_5000_C3_id
WILHWLIYWSUAKH-UHFFFAOYSA-N	WILHWLIYWSUAKH	Cc1cc(C(C)NC(=O)Cc2ccc(Br)cc2)c(C)cc1	Cc1cc(C(C)NC(=O)Cc2ccc(Br)cc2)c(C)cc1	2-(4-bromophenyl)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide	2-(4-bromophenyl)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide;STK424031;AKOS003283984;AKOS022166572;Row158183	345.072826	4.267000000000003	positive	mcescaf	pluskal_nencka_mce_5000_C3_id
XDUGYXFHJVWZHK-UHFFFAOYSA-N	XDUGYXFHJVWZHK	CC(C)c1noc(CN2CCC(N(C)S(C)(=O)=O)C2)n1	CC(C)c1noc(CN2CCC(N(C)S(C)(=O)=O)C2)n1	N-methyl-N-(1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl)methanesulfonamide	N-methyl-N-(1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl)methanesulfonamide;2549033-57-8;AKOS040730027;F6788-9129;Row61562	302.141262	0.5492800000000002	positive	mcescaf	pluskal_nencka_mce_5000_C3_id
OMGDWZISLRHDRX-ISLYRVAYSA-N	OMGDWZISLRHDRX	Cn1c2c(CCc3ccccc3-2)sc1=NC(=O)c1ccco1	Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1	Row189223	Row189223	310.077599	3.5420400000000027	positive	mcescaf	pluskal_nencka_mce_5000_C3_id
GLKQFZVARJDMHR-UHFFFAOYSA-N	GLKQFZVARJDMHR	COc1c(S(=O)(=O)n2cnnc2)cc(Br)cc1	COc1c(S(=O)(=O)n2cnnc2)cc(Br)cc1	4-[(5-bromo-2-methoxyphenyl)sulfonyl]-4H-1,2,4-triazole	4-[(5-bromo-2-methoxyphenyl)sulfonyl]-4H-1,2,4-triazole;4-(5-Bromo-2-methoxyphenyl)sulfonyl-1,2,4-triazole;AP-263/43503293;Row217471	316.946974	0.7157799999999995	missing	mcescaf	pluskal_nencka_mce_5000_C4_id
LCFZUMJKPGXBFJ-UHFFFAOYSA-N	LCFZUMJKPGXBFJ	COc1c(Br)cc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1	COc1c(Br)cc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1	3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide	3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide;3-bromo-N-{[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl}-4-methoxybenzamide;AN-329/42613067;STL063527;AKOS000498327;2-({[(3-bromo-4-methoxybenzoyl)amino]carbothioyl}amino)-N-cyclohexylbenzamide;Row172168	489.072175	3.6945600000000014	both	mcescaf	pluskal_nencka_mce_5000_C4_id
WAPKDUAGJQAYPS-UHFFFAOYSA-N	WAPKDUAGJQAYPS	Cc1ncc(NC(=O)c2nn3cc(C(C)(C)C)nc3cc2)s1	Cc1ncc(NC(=O)c2nn3cc(C(C)(C)C)nc3cc2)s1	2-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxamide	2-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxamide;2549015-75-8;AKOS040730333;F6789-2217;Row82291	315.115381	2.28507	positive	mcescaf	pluskal_nencka_mce_5000_C4_id
XKCWWHDHXAGVGB-UHFFFAOYSA-N	XKCWWHDHXAGVGB	CC1Cc2c(ccc(C3Nc4ccccc4C(=O)N3c3ccccc3)c2)O1	CC1Cc2c(ccc(C3Nc4ccccc4C(=O)N3c3ccccc3)c2)O1	2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-phenyl-2,3-dihydro-4(1H)-quinazolinone	2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-phenyl-2,3-dihydro-4(1H)-quinazolinone;Oprea1_655150;STK733909;AKOS005527888;2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-phenyl-1,2-dihydroquinazolin-4-one;EU-0053229;AG-205/41004422;SR-01000538683;SR-01000538683-1;2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one;Row118893	356.152478	3.393340000000002	positive	mcescaf	pluskal_nencka_mce_5000_C4_id
KUBKECQMEISWOA-UHFFFAOYSA-N	KUBKECQMEISWOA	COc1cc2c(cc1)nc(SCc1cc(I)ccc1)[nH]2	COc1cc2c(cc1)nc(SCc1cc(I)ccc1)[nH]2	2-{[(3-IODOPHENYL)METHYL]SULFANYL}-5-METHOXY-1H-1,3-BENZODIAZOLE	2-{[(3-IODOPHENYL)METHYL]SULFANYL}-5-METHOXY-1H-1,3-BENZODIAZOLE;Oprea1_072215;2-[(3-iodobenzyl)thio]-5-methoxy-1H-benzimidazole;2-[(3-iodophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole;MFCD02951552;AKOS001650344;EU-0008081;AN-648/15098015;SR-01000461934;SR-01000461934-1;2-[(3-iodobenzyl)sulfanyl]-1H-benzimidazol-5-yl methyl ether;Row183026	395.979332	3.4148500000000013	both	mcescaf	pluskal_nencka_mce_5000_C4_id
XIQGXSFCCSYSCP-UHFFFAOYSA-N	XIQGXSFCCSYSCP	FC(F)(F)c1nc(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n[nH]1	FC(F)(F)c1nc(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n[nH]1	2,3-bis({[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl}methyl)quinoxaline	2,3-bis({[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl}methyl)quinoxaline;AI-204/43372091;2,3-bis[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinoxaline;Row139563	492.037404	3.624920000000001	both	mcescaf	pluskal_nencka_mce_5000_C4_id
HXICCMHWNGDAJQ-UHFFFAOYSA-N	HXICCMHWNGDAJQ	CCc1cc(NC(=O)CCc2c(C)n3nc(-c4cc(OC)cc(OC)c4)nc3nc2C)ccc1	CCc1cc(NC(=O)CCc2c(C)n3nc(-c4cc(OC)cc(OC)c4)nc3nc2C)ccc1	3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-ethylphenyl)propanamide	3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-ethylphenyl)propanamide;HMS3441H03;AKOS001502330	459.22704	2.4405399999999995	positive	mcescaf	pluskal_nencka_mce_5000_C4_id
DZSKSIPEFBXZAT-UHFFFAOYSA-N	DZSKSIPEFBXZAT	CN(C)c1nc(N(C#N)CN2C(=O)c3ccccc3C2=O)nc(Cl)n1	CN(C)c1nc(N(C#N)CN2C(=O)c3ccccc3C2=O)nc(Cl)n1	[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl][(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]cyanamide	[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl][(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]cyanamide;TimTec1_000139;Oprea1_350791;Oprea1_670995;HMS1534G07;STL172267;AKOS000511138;[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide;AG-664/01324059;BRD-K56268613-001-01-8;4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]cyanamide;Row120306	357.0741	0.2615399999999994	missing	mcescaf	pluskal_nencka_mce_5000_C4_id
JFOBDJIGCMWFAA-UHFFFAOYSA-N	JFOBDJIGCMWFAA	OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1	OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1	3-{4-[3-([1,1'-biphenyl]-2-yloxy)propyl]-1-piperazinyl}-1-propanol	3-{4-[3-([1,1'-biphenyl]-2-yloxy)propyl]-1-piperazinyl}-1-propanol;AE-641/30156002;CHEMBL1617533;3-[4-[3-(2-phenylphenoxy)propyl]piperazin-1-yl]propan-1-ol;AKOS005066433;NCGC00247151-01;Row107302	354.230728	2.2800700000000003	positive	mcescaf	pluskal_nencka_mce_5000_C5_id
MCULYHCMQKYZMP-RGJFUNKGSA-N	MCULYHCMQKYZMP	CCOC(=O)c1csc(=NN=Cc2cc(OC)c(OC)cc2)n1C	CCOC(=O)c1cs/c(=N\N=C\c2cc(OC)c(OC)cc2)n1C	Row113921	Row113921	349.109627	2.08095	positive	mcescaf	pluskal_nencka_mce_5000_C5_id
BYVNEQZITISCKK-UHFFFAOYSA-N	BYVNEQZITISCKK	O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3c2cc(F)cc3)CC1	O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3c2cc(F)cc3)CC1	690647-09-7	690647-09-7;1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone;1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl}ethan-1-one;2-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)-1-(4-(5-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethanone;AQ-750/42502512;AKOS000813301;VU0618411-1;F3394-1190;Z275025334;2-[4-(5-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-2-oxoethyl [1,2,4]triazolo[4,3-a]quinolin-1-yl sulfide;Row232112	461.132174	3.427330000000002	positive	mcescaf	pluskal_nencka_mce_5000_C5_id
ZKSPYJKDKAXUMO-UHFFFAOYSA-N	ZKSPYJKDKAXUMO	CCN(C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)c1cccc(C)c1	CCN(C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)c1cccc(C)c1	902593-36-6	902593-36-6;2-({8,9-DIMETHOXY-2-METHYL-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-YL}SULFANYL)-N-ETHYL-N-(3-METHYLPHENYL)ACETAMIDE;2-((8,9-dimethoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)thio)-N-ethyl-N-(m-tolyl)acetamide;2-[(8,9-dimethoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide;AKOS001824614;EU-0026365;VU0078262-2;F3407-1711;Row101212	451.167811	1.89125	positive	mcescaf	pluskal_nencka_mce_5000_C5_id
WFRRPPIAQDKZDM-UHFFFAOYSA-N	WFRRPPIAQDKZDM	CCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc(C)c1C	CCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc(C)c1C	477546-12-6	477546-12-6;ethyl 2-(5-bromothiophene-2-amido)-4,5-dimethylthiophene-3-carboxylate;ethyl 2-(5-bromothiophene-2-carboxamido)-4,5-dimethylthiophene-3-carboxylate;Oprea1_872798;AKOS008446341;F0866-0217;ethyl 2-[(5-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate;Row92058	386.959847	4.018490000000003	missing	mcescaf	pluskal_nencka_mce_5000_C5_id
KCLXKXKKYYIQBW-UHFFFAOYSA-N	KCLXKXKKYYIQBW	COc1cccc(NC(=O)C2CCCN(c3nc4c(scc4)c(=O)n3-c3cc(OC)ccc3)C2)c1	COc1cccc(NC(=O)C2CCCN(c3nc4c(scc4)c(=O)n3-c3cc(OC)ccc3)C2)c1	N-(3-METHOXYPHENYL)-1-[3-(3-METHOXYPHENYL)-4-OXO-3H,4H-THIENO[3,2-D]PYRIMIDIN-2-YL]PIPERIDINE-3-CARBOXAMIDE	N-(3-METHOXYPHENYL)-1-[3-(3-METHOXYPHENYL)-4-OXO-3H,4H-THIENO[3,2-D]PYRIMIDIN-2-YL]PIPERIDINE-3-CARBOXAMIDE;AKOS005054178	490.167476	2.9149200000000013	both	mcescaf	pluskal_nencka_mce_5000_C5_id
CIOGHRQAPIDBGS-UHFFFAOYSA-N	CIOGHRQAPIDBGS	COc1c(OC)cc(Cc2n[nH]c(Nc3cc(C)cc(C)c3)nc2=O)cc1	COc1c(OC)cc(Cc2n[nH]c(Nc3cc(C)cc(C)c3)nc2=O)cc1	Row192788	Row192788	366.169191	2.12835	both	mcescaf	pluskal_nencka_mce_5000_C5_id
QUCPBHQOQIJMAJ-UHFFFAOYSA-N	QUCPBHQOQIJMAJ	O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1	O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1	N-benzyl-7-bromo-1-benzoxepine-4-carboxamide	N-benzyl-7-bromo-1-benzoxepine-4-carboxamide;950426-86-5;STK948266;AKOS001875431;CCG-155609;N-benzyl-7-bromobenzo[b]oxepine-4-carboxamide;VU0613235-1;F3375-2761;Row91118	355.020791	3.483170000000003	both	mcescaf	pluskal_nencka_mce_5000_C5_id
YHEMYMWBIDVLAL-UHFFFAOYSA-N	YHEMYMWBIDVLAL	CC1(C)CC(C(=O)NC(CCN2C3CCC2CC2(C3)CN(C3CC3)C(=O)CO2)c2ccccc2)C1	CC1(C)CC(C(=O)NC(CCN2C3CCC2CC2(C3)CN(C3CC3)C(=O)CO2)c2ccccc2)C1	AKOS040696038	AKOS040696038;F3395-1287;N-(3-{4'-cyclopropyl-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,2'-morpholine]-8-yl}-1-phenylpropyl)-3,3-dimethylcyclobutane-1-carboxamide;Row72875	479.314792	4.002290000000003	both	mcescaf	pluskal_nencka_mce_5000_C6_id
WTABTGPEIIWEOZ-UHFFFAOYSA-N	WTABTGPEIIWEOZ	CC(NC(=O)c1cscc1)C(=O)Nc1nc2ccccc2[nH]1	CC(NC(=O)c1cscc1)C(=O)Nc1nc2ccccc2[nH]1	N-(1H-1,3-BENZODIAZOL-2-YL)-2-[(THIOPHEN-3-YL)FORMAMIDO]PROPANAMIDE	N-(1H-1,3-BENZODIAZOL-2-YL)-2-[(THIOPHEN-3-YL)FORMAMIDO]PROPANAMIDE;AKOS021757250	314.083747	1.51766	both	mcescaf	pluskal_nencka_mce_5000_C6_id
LCWSIYOSNVKMHK-UHFFFAOYSA-N	LCWSIYOSNVKMHK	c1nc2nccc(CN3CCCC(Cn4nccn4)C3)c2nc1	c1nc2nccc(CN3CCCC(Cn4nccn4)C3)c2nc1	AKOS040696085	AKOS040696085;Row64878	309.170194	1.0453699999999997	positive	mcescaf	pluskal_nencka_mce_5000_C6_id
UZUOPSCSEHJPNP-UHFFFAOYSA-N	UZUOPSCSEHJPNP	CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1	CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1	3-[(5,11-DIOXO-2,3,11,11A-TETRAHYDRO-1H-PYRROLO[2,1-C][1,4]BENZODIAZEPIN-10(5H)-YL)METHYL]-N-[3-(3-METHYL-1-PIPERIDINYL)PROPYL]BENZAMIDE	3-[(5,11-DIOXO-2,3,11,11A-TETRAHYDRO-1H-PYRROLO[2,1-C][1,4]BENZODIAZEPIN-10(5H)-YL)METHYL]-N-[3-(3-METHYL-1-PIPERIDINYL)PROPYL]BENZAMIDE;AKOS021766145;3-{[5,11-dioxo-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-10(5H)-yl]methyl}-N~1~-[3-(3-methylpiperidino)propyl]benzamide	488.278741	3.1450600000000017	positive	mcescaf	pluskal_nencka_mce_5000_C6_id
BTHJFCLLAOTGAB-UHFFFAOYSA-N	BTHJFCLLAOTGAB	c1cc(CN2CCC(c3nccnc3)C2)c(N2CCOCC2)nc1	c1cc(CN2CCC(c3nccnc3)C2)c(N2CCOCC2)nc1	AKOS040696072	AKOS040696072;Row58312	325.19026	1.2076699999999998	positive	mcescaf	pluskal_nencka_mce_5000_C6_id
USOVQZKXHZQYHL-UHFFFAOYSA-N	USOVQZKXHZQYHL	O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1	O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1	1251675-06-5	1251675-06-5;1-(2-((4-chlorophenyl)amino)-2-oxoethyl)-N-cyclopropyl-2-oxo-1,2-dihydroquinoxaline-6-carboxamide;1-{[(4-chlorophenyl)carbamoyl]methyl}-N-cyclopropyl-2-oxo-1,2-dihydroquinoxaline-6-carboxamide;AKOS024484103;F3406-4878;1-[2-(4-chloroanilino)-2-oxoethyl]-N-cyclopropyl-2-oxoquinoxaline-6-carboxamide;Row83442	396.098918	2.616950000000001	both	mcescaf	pluskal_nencka_mce_5000_C6_id
IBWGYBLOTXJRTJ-UHFFFAOYSA-N	IBWGYBLOTXJRTJ	O=C(Nc1c(F)cc(F)cc1)c1nn(-c2cc(F)c(F)cc2)cn1	O=C(Nc1c(F)cc(F)cc1)c1nn(-c2cc(F)c(F)cc2)cn1	AP-501/43472428	AP-501/43472428;N-(2,4-difluorophenyl)-1-(3,4-difluorophenyl)-1H-1,2,4-triazole-3-carboxamide;Row220460	336.063424	2.450670000000001	both	mcescaf	pluskal_nencka_mce_5000_C6_id
YNZKVEFJNKSUHC-UHFFFAOYSA-N	YNZKVEFJNKSUHC	COc1c(S(=O)(=O)N2CCC(COc3nn4c(C)c(C)nc4cc3)CC2)cc(F)cc1	COc1c(S(=O)(=O)N2CCC(COc3nn4c(C)c(C)nc4cc3)CC2)cc(F)cc1	4-[({2,3-dimethylimidazo[1,2-b]pyridazin-6-yl}oxy)methyl]-1-(5-fluoro-2-methoxybenzenesulfonyl)piperidine	4-[({2,3-dimethylimidazo[1,2-b]pyridazin-6-yl}oxy)methyl]-1-(5-fluoro-2-methoxybenzenesulfonyl)piperidine;2548975-56-8;AKOS040728919;F6785-6828;Row78525	448.158055	1.6170800000000003	positive	mcescaf	pluskal_nencka_mce_5000_C6_id
XBGSPTTZBUJGLL-UHFFFAOYSA-N	XBGSPTTZBUJGLL	CC1CN(C(=O)c2cn(CC3CCC3)nn2)c2ncnn2C1	CC1CN(C(=O)c2cn(CC3CCC3)nn2)c2ncnn2C1	AKOS040696075	AKOS040696075;Row59992	301.165108	0.5308799999999996	positive	mcescaf	pluskal_nencka_mce_5000_C7_id
CRIDESQLVUCRDP-UHFFFAOYSA-N	CRIDESQLVUCRDP	Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1	Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1	2-{3-[4-(3-METHYLPHENYL)PIPERAZINE-1-CARBONYL]PIPERIDIN-1-YL}-3-[(4-METHYLPHENYL)SULFANYL]PYRAZINE	2-{3-[4-(3-METHYLPHENYL)PIPERAZINE-1-CARBONYL]PIPERIDIN-1-YL}-3-[(4-METHYLPHENYL)SULFANYL]PYRAZINE;AKOS005043587	487.240582	3.723180000000003	positive	mcescaf	pluskal_nencka_mce_5000_C7_id
BPCQXVWZPZOKKC-UHFFFAOYSA-N	BPCQXVWZPZOKKC	CNC1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C	CNC1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C	2-(4-methoxyphenyl)-N,3-dimethyl-4-(phenylethynyl)-2H-chromen-2-amine	2-(4-methoxyphenyl)-N,3-dimethyl-4-(phenylethynyl)-2H-chromen-2-amine;CBMicro_029320;ChemDiv1_025862;Oprea1_309698;Oprea1_647939;HMS660H12;2-(4-methoxyphenyl)-N,3-dimethyl-4-(2-phenylethynyl)chromen-2-amine;STK863549;AKOS000662793;AKOS022088609;BIM-0029376.P001;AE-848/37018256;SR-01000525441;SR-01000525441-1;BRD-A40450388-001-01-6;Row109438	381.172879	3.896250000000003	positive	mcescaf	pluskal_nencka_mce_5000_C7_id
QUYVDAGDRIZLEF-UHFFFAOYSA-N	QUYVDAGDRIZLEF	COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1	COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1	626227-51-8	626227-51-8;2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide;2-{[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl}-N-(4-methoxybenzyl)acetamide;2-{[3-cyano-4-(trifluoromethyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-2-yl]sulfanyl}-N-[(4-methoxyphenyl)methyl]acetamide;STL006854;AKOS000665874;SS-0296;AM-807/41626760;Row164468	449.138483	3.814110000000003	both	mcescaf	pluskal_nencka_mce_5000_C7_id
JZBXLPXTLBBBHW-UHFFFAOYSA-N	JZBXLPXTLBBBHW	Nc1c(Cc2ccc(Cl)cc2)cc2ccc(Cl)cc2n1	Nc1c(Cc2ccc(Cl)cc2)cc2ccc(Cl)cc2n1	7-chloro-3-(4-chlorobenzyl)-2-quinolinamine	7-chloro-3-(4-chlorobenzyl)-2-quinolinamine;AT-417/43485094;7-chloro-3-[(4-chlorophenyl)methyl]quinolin-2-amine;Row239216	302.037754	3.7961500000000026	positive	mcescaf	pluskal_nencka_mce_5000_C7_id
ICDAHJHOBUTIME-UHFFFAOYSA-N	ICDAHJHOBUTIME	COc1c(OC)cc(CC[N+]2=C3N=C4C(C(=O)N(CCC(C)C)C(=O)N4C)N3CCC2)cc1	COc1c(OC)cc(CC[N+]2=C3N=C4C(C(=O)N(CCC(C)C)C(=O)N4C)N3CCC2)cc1	893958-24-2	893958-24-2;9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(3-methylbutyl)-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione;Row89132	456.260531	1.0617700000000017	positive	mcescaf	pluskal_nencka_mce_5000_C7_id
WIWGHLXMLPVYHM-UHFFFAOYSA-N	WIWGHLXMLPVYHM	Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12	Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12	Row235364	Row235364	306.068765	1.6705499999999998	missing	mcescaf	pluskal_nencka_mce_5000_C7_id
LHJWHSYXNMTWOI-UHFFFAOYSA-N	LHJWHSYXNMTWOI	O=C(NN=C1CCC(=NNC(=O)c2ccncc2)CC1)c1ccncc1	O=C(NN=C1CCC(=NNC(=O)c2ccncc2)CC1)c1ccncc1	N'-[4-(2-isonicotinoylhydrazono)cyclohexylidene]isonicotinohydrazide	N'-[4-(2-isonicotinoylhydrazono)cyclohexylidene]isonicotinohydrazide;AKOS024352352;N-[[4-(pyridine-4-carbonylhydrazinylidene)cyclohexylidene]amino]pyridine-4-carboxamide;AG-205/33660049;Row116996	350.149124	1.81298	missing	mcescaf	pluskal_nencka_mce_5000_C7_id
AZXVVJPUZKNSRZ-UHFFFAOYSA-N	AZXVVJPUZKNSRZ	O=C(CC1CSc2nc3c(CCCC3)c(=O)n21)N1CCOCC1	O=C(CC1CSc2nc3c(CCCC3)c(=O)n21)N1CCOCC1	3-(2-morpholino-2-oxoethyl)-6,7,8,9-tetrahydro-2H-thiazolo[2,3-b]quinazolin-5(3H)-one	3-(2-morpholino-2-oxoethyl)-6,7,8,9-tetrahydro-2H-thiazolo[2,3-b]quinazolin-5(3H)-one;1021060-24-1;F2495-2064;AKOS024652819;3-(2-morpholin-4-yl-2-oxoethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one;Row64766	335.130363	1.70026	positive	mcescaf	pluskal_nencka_mce_5000_C8_id
ZPOOVKGGKIZVQZ-UHFFFAOYSA-N	ZPOOVKGGKIZVQZ	CCOc1c2nc(N(CCn3nc(C)cc3C)C(=O)c3cccs3)sc2ccc1	CCOc1c2nc(N(CCn3nc(C)cc3C)C(=O)c3cccs3)sc2ccc1	1169956-75-5	1169956-75-5;N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-N-(4-ethoxybenzo[d]thiazol-2-yl)thiophene-2-carboxamide;N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;AKOS024514140;VU0647695-1;F5581-2319;Row101592	426.118418	3.481270000000002	positive	mcescaf	pluskal_nencka_mce_5000_C8_id
HLSOHEMSDNNTJI-UHFFFAOYSA-N	HLSOHEMSDNNTJI	Clc1cc2c(cc1)SCc1ccccc1C2C1=NCCN1	Clc1cc2c(cc1)SCc1ccccc1C2C1=NCCN1	2-(2-chloro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-4,5-dihydro-1H-imidazole	2-(2-chloro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-4,5-dihydro-1H-imidazole;AE-641/30152056;CHEMBL1622506;AKOS005066387;2-(2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole;NCGC00247136-01;BRD-A65494073-001-01-4;BRD-A65494073-001-02-2;Row107232	314.064447	3.807160000000003	positive	mcescaf	pluskal_nencka_mce_5000_C8_id
LPIJIMLEVPALJG-UHFFFAOYSA-N	LPIJIMLEVPALJG	CN1CCN(c2nnc3c(c2)N2CCN3c3ccccc32)CC1	CN1CCN(c2nnc3c(c2)N2CCN3c3ccccc32)CC1	3-(4-methyl-1-piperazinyl)-5,10-dihydro-5,10-ethanopyridazino[3,4-b]quinoxaline	3-(4-methyl-1-piperazinyl)-5,10-dihydro-5,10-ethanopyridazino[3,4-b]quinoxaline;AH-262/34399029;5-(4-methylpiperazin-1-yl)-1,3,4,8-tetrazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;Row134907	308.174945	-0.0714499999999986	positive	mcescaf	pluskal_nencka_mce_5000_C8_id
YJORWXDBAFCOCD-UHFFFAOYSA-N	YJORWXDBAFCOCD	Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1	Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1	2034619-87-7	2034619-87-7;N-(2-(3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl)ethyl)isonicotinamide;N-{2-[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pyridine-4-carboxamide;AKOS025322473;F6504-1142;N-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]pyridine-4-carboxamide;Row67286	321.15896	1.84279	both	mcescaf	pluskal_nencka_mce_5000_C8_id
MFBDCQVOULDETB-UHFFFAOYSA-N	MFBDCQVOULDETB	Cc1nn(-c2nc3c(F)cccc3s2)c(NC(=O)COc2ccc(F)cc2)c1	Cc1nn(-c2nc3c(F)cccc3s2)c(NC(=O)COc2ccc(F)cc2)c1	1171528-76-9	1171528-76-9;N-(1-(4-fluorobenzo[d]thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)-2-(4-fluorophenoxy)acetamide;N-[1-(4-fluoro-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-(4-fluorophenoxy)acetamide;AKOS024508992;VU0643611-1;F5460-0777;N-[2-(4-fluoro-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide;Row100308	400.080553	2.569960000000001	missing	mcescaf	pluskal_nencka_mce_5000_C8_id
XZKDGTWGTSBDNN-UHFFFAOYSA-N	XZKDGTWGTSBDNN	Cc1c2c(=O)oc3ccccc3c2nc(NC(=O)CN2CC(C)CC(C)C2)c1	Cc1c2c(=O)oc3ccccc3c2nc(NC(=O)CN2CC(C)CC(C)C2)c1	868966-10-3	868966-10-3;2-(3,5-dimethylpiperidin-1-yl)-N-{4-methyl-5-oxo-5H-chromeno[4,3-b]pyridin-2-yl}acetamide;2-(3,5-dimethylpiperidin-1-yl)-N-(4-methyl-5-oxo-5H-chromeno[4,3-b]pyridin-2-yl)acetamide;HMS1655A01;AKOS024612586;VU0494551-1;SR-01000909290;SR-01000909290-1;F1834-0038;2-(3,5-dimethylpiperidin-1-yl)-N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)acetamide;Row91586	379.189592	3.173750000000002	positive	mcescaf	pluskal_nencka_mce_5000_C8_id
GHTKBPKCGBJDGB-UHFFFAOYSA-N	GHTKBPKCGBJDGB	Cc1cc(Cl)c(NC(=O)COc2nc(N3CCc4ccccc4C3)nc(C)c2)cc1	Cc1cc(Cl)c(NC(=O)COc2nc(N3CCc4ccccc4C3)nc(C)c2)cc1	1251557-99-9	1251557-99-9;N-(2-chloro-4-methylphenyl)-2-((2-(3,4-dihydroisoquinolin-2(1H)-yl)-6-methylpyrimidin-4-yl)oxy)acetamide;N-(2-chloro-4-methylphenyl)-2-{[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-4-yl]oxy}acetamide;N-(2-chloro-4-methylphenyl)-2-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-6-methylpyrimidin-4-yl]oxy}acetamide;STL130753;AKOS005741469;CCG-282874;F3222-4497;N-(2-chloro-4-methylphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxyacetamide;Row95294	422.150954	2.884570000000002	positive	mcescaf	pluskal_nencka_mce_5000_C8_id
YEKKHUHTHMVGBZ-UHFFFAOYSA-N	YEKKHUHTHMVGBZ	Cc1c(C(=O)Nc2c(C)nc3ccc(Cl)cn3c2=O)sc(-c2ccccc2)n1	Cc1c(C(=O)Nc2c(C)nc3ccc(Cl)cn3c2=O)sc(-c2ccccc2)n1	920488-01-3	920488-01-3;N-{7-chloro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide;AKOS002061247;CCG-192204;BRD-K13780287-001-01-9;F2073-0186;N-(7-chloro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-4-methyl-2-phenylthiazole-5-carboxamide;Row75517	410.060424	4.101460000000003	positive	mcescaf	pluskal_nencka_mce_5000_C9_id
GXGJEWQZCQXHRG-FOKLQQMPSA-N	GXGJEWQZCQXHRG	Cc1cc(Br)cc(C)c1OCC(=O)NN=Cc1c(C)n(C)c2ccccc12	Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1c(C)n(C)c2ccccc12	2-(4-bromo-2,6-dimethylphenoxy)-N'-[(E)-(1,2-dimethyl-1H-indol-3-yl)methylidene]acetohydrazide	2-(4-bromo-2,6-dimethylphenoxy)-N'-[(E)-(1,2-dimethyl-1H-indol-3-yl)methylidene]acetohydrazide;AK-778/36934028;STK098666;AKOS005396449;2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]acetamide;2-(4-bromo-2,6-dimethylphenoxy)-N'-[(1,2-dimethyl-1H-indol-3-yl)methylene]acetohydrazide;Row143249	427.089539	3.285490000000002	positive	mcescaf	pluskal_nencka_mce_5000_C9_id
MBLDPAFESQUGSX-UHFFFAOYSA-N	MBLDPAFESQUGSX	Cc1c(C)c2c(nc(-c3cc(Br)c(N(C)C)cc3)[nH]c2=O)s1	Cc1c(C)c2c(nc(-c3cc(Br)c(N(C)C)cc3)[nH]c2=O)s1	2-[3-bromo-4-(dimethylamino)phenyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one	2-[3-bromo-4-(dimethylamino)phenyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one;CBMicro_017602;CCG-13427;STL505749;STL505752;AKOS024371382;AKOS037488437;2-[3-bromo-4-(dimethylamino)phenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;BIM-0017679.P001;AM-900/12992045;2-[3-bromo-4-(dimethylamino)phenyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-ol;Row165412	377.019745	3.6983600000000014	missing	mcescaf	pluskal_nencka_mce_5000_C9_id
MJNIRKGFUIUCQO-UHFFFAOYSA-N	MJNIRKGFUIUCQO	O=C(Nc1cc2cccnc2cc1)Nc1cc2c(cc1)nccc2	O=C(Nc1cc2cccnc2cc1)Nc1cc2c(cc1)nccc2	1,3-Di-6-quinolylurea	1,3-Di-6-quinolylurea;532-05-8;1,3-di(quinolin-6-yl)urea;NSC71881;N,N'-di(6-quinolinyl)urea;NSC-71881;MLS000736791;OS8SLN7588;Babesan;Diarylurea 4;UNII-OS8SLN7588;1,3-bis(quinolin-6-yl)urea;EINECS 208-525-9;Bis(6-quinolyl)urea;Urea,3-di-6-quinolyl-;N,N'-Diquinolyl-6-urea;sym.-Di-(6-quinolyl)urea;NCIStruc1_001408;NCIStruc2_001326;Urea,N'-di-6-quinolinyl-;SCHEMBL651929;BDBM6637;CHEMBL357170;Urea, N,N'-di-6-quinolinyl-;DTXSID60201253;NCI71881;CCG-36520;NCGC00013791;NSC 71881;AKOS024332228;1,3-DI-6-QUINOLYLUREA [MI];NCGC00013791-02;NCGC00096901-01;NCI60_040925;SMR000528327;AT-159/43484333;Q27285814;Row239067	314.116761	2.8089400000000007	both	mcescaf	pluskal_nencka_mce_5000_C9_id
CLUXSWVFXXFHJO-UHFFFAOYSA-N	CLUXSWVFXXFHJO	CCN(CC)S(=O)(=O)c1cccc(-c2csc(-c3ccccc3)n2)c1	CCN(CC)S(=O)(=O)c1cccc(-c2csc(-c3ccccc3)n2)c1	N,N-diethyl-3-(2-phenyl-1,3-thiazol-4-yl)benzenesulfonamide	N,N-diethyl-3-(2-phenyl-1,3-thiazol-4-yl)benzenesulfonamide;628278-27-3;STK516005;AKOS002199350;AF-399/42490337;Z57905552;Row113576	372.09662	3.6395500000000025	positive	mcescaf	pluskal_nencka_mce_5000_C9_id
CXHXRKINHAOWFS-UHFFFAOYSA-N	CXHXRKINHAOWFS	Cc1cc2c(s1)c(CN(C)C)c(C(=O)Nc1ccccc1Br)[nH]2	Cc1cc2c(s1)c(CN(C)C)c(C(=O)Nc1ccccc1Br)[nH]2	N-(2-bromophenyl)-6-[(dimethylamino)methyl]-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide	N-(2-bromophenyl)-6-[(dimethylamino)methyl]-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide;AKOS021913137	391.035395	3.641060000000001	positive	mcescaf	pluskal_nencka_mce_5000_C9_id
DETWUHDMNXTSPD-UHFFFAOYSA-N	DETWUHDMNXTSPD	O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1	O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1	4-bromo-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)benzamide	4-bromo-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)benzamide;1351622-64-4;F6210-0929;AKOS024539008;Row65504	322.03169	1.88749	both	mcescaf	pluskal_nencka_mce_5000_C9_id
BTTUKDIGJMGJBW-UHFFFAOYSA-N	BTTUKDIGJMGJBW	N#Cc1ccc(NC(=O)c2nn3c(C(F)F)cc(C(F)F)nc3c2)cc1	N#Cc1ccc(NC(=O)c2nn3c(C(F)F)cc(C(F)F)nc3c2)cc1	N-(4-cyanophenyl)-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide	N-(4-cyanophenyl)-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;STL393299;AKOS003761008;AK-968/41925048;Row162820	363.074323	2.9148200000000006	negative	mcescaf	pluskal_nencka_mce_5000_C9_id
BLLGXRDTCVJXCG-UHFFFAOYSA-N	BLLGXRDTCVJXCG	CCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2c1ccc(Cl)c2	CCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2c1ccc(Cl)c2	5-chloro-1-propyl-3-hydroxy-1,3-dihydro-3,3'-(1'H,2H)-bisindol-2-one	5-chloro-1-propyl-3-hydroxy-1,3-dihydro-3,3'-(1'H,2H)-bisindol-2-one;5-chloro-3-hydroxy-3-(1H-indol-3-yl)-1-propylindol-2-one;5'-chloro-3'-hydroxy-1'-propyl-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one;838895-91-3;STK215009;AKOS000542669;AKOS022066658;AK-778/43413448;SR-01000304171;SR-01000304171-1;Row143861	340.097855	2.895350000000001	both	mcescaf	pluskal_nencka_mce_5000_C10_id
GRTFGBXAUCZYHY-UHFFFAOYSA-N	GRTFGBXAUCZYHY	CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C	CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C	2-{1,3-dimethyl-8-[(3-methylbutyl)amino]-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}-N-(3-methylbutyl)acetamide	2-{1,3-dimethyl-8-[(3-methylbutyl)amino]-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}-N-(3-methylbutyl)acetamide;SMR000092087;MLS000114761;CHEMBL1867382;REGID_for_CID_1214212;HMS2253M22;STK164671;AKOS001688443;2-[1,3-dimethyl-8-(3-methylbutylamino)-2,6-dioxopurin-7-yl]-N-(3-methylbutyl)acetamide;AJ-292/42034524;SR-01000114173;SR-01000114173-1;N-isopentyl-2-[8-(isopentylamino)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetamide;Row141765	392.253589	2.04475	both	mcescaf	pluskal_nencka_mce_5000_C10_id
OSHRZMZWWRLNCA-UHFFFAOYSA-N	OSHRZMZWWRLNCA	COc1c(S(=O)(=O)N2CCCC2)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1	COc1c(S(=O)(=O)N2CCCC2)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1	9-[4-methoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione	9-[4-methoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione;Oprea1_586260;AD-276/36987014;9-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione;Row105374	457.155909	2.9825700000000017	missing	mcescaf	pluskal_nencka_mce_5000_C10_id
KHSABGZBONRCBI-UHFFFAOYSA-N	KHSABGZBONRCBI	Cc1cc(C)c2ccc(N3CCC(C(=O)NC(C)(C)C)C3)nc2n1	Cc1cc(C)c2ccc(N3CCC(C(=O)NC(C)(C)C)C3)nc2n1	N-tert-butyl-1-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-3-carboxamide	N-tert-butyl-1-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyrrolidine-3-carboxamide;2640969-14-6;AKOS040724282;F6752-7543;Row95537	326.210661	2.06919	positive	mcescaf	pluskal_nencka_mce_5000_C10_id
JRASSONTPQQYOK-UHFFFAOYSA-N	JRASSONTPQQYOK	O=C(Nc1cnc(N2CCN(C3CCCC3)C2=O)cc1)c1cc(F)cc(F)c1	O=C(Nc1cnc(N2CCN(C3CCCC3)C2=O)cc1)c1cc(F)cc(F)c1	N-[6-(3-CYCLOPENTYL-2-OXOIMIDAZOLIDIN-1-YL)PYRIDIN-3-YL]-3,5-DIFLUOROBENZAMIDE	N-[6-(3-CYCLOPENTYL-2-OXOIMIDAZOLIDIN-1-YL)PYRIDIN-3-YL]-3,5-DIFLUOROBENZAMIDE;AKOS024451003	386.155432	2.9807700000000006	both	mcescaf	pluskal_nencka_mce_5000_C10_id
GWJCQMINNOBSGW-UHFFFAOYSA-N	GWJCQMINNOBSGW	Cc1nn(-c2nc3ccccc3nc2Nc2ccccc2Cl)c(C)c1	Cc1nn(-c2nc3ccccc3nc2Nc2ccccc2Cl)c(C)c1	312310-34-2	312310-34-2;N-(2-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine;N-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)quinoxalin-2-amine;DTXSID101157681;STK528681;AKOS005461658;NCGC00310110-01;AB01303717-01;AJ-292/13326013;N-(2-Chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-quinoxalinamine;N-(2-chlorophenyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-quinoxalinyl]amine;Row140206	349.109423	3.340270000000001	positive	mcescaf	pluskal_nencka_mce_5000_C10_id
SENIDMFOGMNMOE-UHFFFAOYSA-N	SENIDMFOGMNMOE	O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1	O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1	1216404-86-2	"1216404-86-2;Row96326;N-(benzo[d]thiazol-2-yl)-N-(3-morpholinopropyl)-3-phenylpropanamide hydrochloride;N-(1,3-BENZOTHIAZOL-2-YL)-N-[3-(MORPHOLIN-4-YL)PROPYL]-3-PHENYLPROPANAMIDE HYDROCHLORIDE;AKOS026682493;F2736-0092;""N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide;hydrochloride"""	409.182398	3.1206600000000018	positive	mcescaf	pluskal_nencka_mce_5000_C10_id
MUJPYBZGXSPVDF-PMACEKPBSA-N	MUJPYBZGXSPVDF	Cc1nn(-c2ccccc2)c(N2CCN(C3CC(C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)c1	Cc1nn(-c2ccccc2)c(N2CCN([C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)c1	1821705-03-6	1821705-03-6;(2S,4S)-1-(tert-Butoxycarbonyl)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidine-2-carboxylic acid;starbld0000666;SCHEMBL17270068;WXC70503;AKOS037651021;CS-15718;D72340;(2s,4s)-1-(t-butoxycarbonyl)-4-(4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)piperazin-1-yl)pyrrolidine-2-carboxylic acid;(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid	455.253255	2.13999	both	mcescaf	pluskal_nencka_mce_5000_C10_id
RPSRDQXMWPAPPJ-UHFFFAOYSA-N	RPSRDQXMWPAPPJ	Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1	Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1	899731-53-4	899731-53-4;N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide;N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide;AKOS024673722;F2726-0113;N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide;Row90222	342.140199	3.4420800000000025	both	mcescaf	pluskal_nencka_mce_5000_C11_id
WBTUWLFMPAMQAK-UHFFFAOYSA-N	WBTUWLFMPAMQAK	CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1	CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1	N-cyclopentyl-7-methyl-3-(5-propyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine	N-cyclopentyl-7-methyl-3-(5-propyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine;HMS3468P13;AKOS004935152	336.195011	3.6017500000000027	positive	mcescaf	pluskal_nencka_mce_5000_C11_id
JXRSRTGNYVUHMY-UHFFFAOYSA-N	JXRSRTGNYVUHMY	Cn1cc(NC(=O)NCc2c(F)cccc2F)c2ccccc21	Cn1cc(NC(=O)NCc2c(F)cccc2F)c2ccccc21	941987-88-8	941987-88-8;1-(2,6-difluorobenzyl)-3-(1-methyl-1H-indol-3-yl)urea;1-[(2,6-difluorophenyl)methyl]-3-(1-methyl-1H-indol-3-yl)urea;AKOS024675437;F2740-0341;1-[(2,6-difluorophenyl)methyl]-3-(1-methylindol-3-yl)urea;Row96337	315.118319	2.914460000000002	positive	mcescaf	pluskal_nencka_mce_5000_C11_id
PZXMPZAVNUAFTD-UHFFFAOYSA-N	PZXMPZAVNUAFTD	CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O	CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O	4-(benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinolin-7-ol	4-(benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinolin-7-ol;2027561-86-8;SCHEMBL18173843;CS-0093295;E81131	413.086783	2.677420000000001	both	mcescaf	pluskal_nencka_mce_5000_C11_id
AVQHTKAKFWPIDZ-UHFFFAOYSA-N	AVQHTKAKFWPIDZ	O=C(NCC(O)c1ccc(-c2cscc2)o1)c1c(F)cccc1Cl	O=C(NCC(O)c1ccc(-c2cscc2)o1)c1c(F)cccc1Cl	2034251-77-7	2034251-77-7;2-chloro-6-fluoro-N-(2-hydroxy-2-(5-(thiophen-3-yl)furan-2-yl)ethyl)benzamide;2-chloro-6-fluoro-N-{2-hydroxy-2-[5-(thiophen-3-yl)furan-2-yl]ethyl}benzamide;AKOS026693459;F6517-1128;2-chloro-6-fluoro-N-[2-hydroxy-2-(5-thiophen-3-ylfuran-2-yl)ethyl]benzamide;Row72666	365.02887	3.774560000000002	both	mcescaf	pluskal_nencka_mce_5000_C11_id
QESKTGPWJKWNMI-UHFFFAOYSA-N	QESKTGPWJKWNMI	CC(C)c1ccc(-c2c3c(nnc2N)c2ccccc2n3C)cc1	CC(C)c1ccc(-c2c3c(nnc2N)c2ccccc2n3C)cc1	CHEMBL113655	CHEMBL113655;4-(4-isopropylphenyl)-5-methyl-pyridazino[4,3-b]indol-3-amine;5-methyl-4-(4-propan-2-ylphenyl)pyridazino[4,3-b]indol-3-amine;BDBM50148810;4-(4-Isopropyl-phenyl)-5-methyl-5H-pyridazino[4,3-b]indol-3-ylamine;5H-Pyridazino[4,3-b]indol-3-amine, 5-methyl-4-[4-(1-methylethyl)phenyl]-;Row134714	316.168797	2.8219200000000013	positive	mcescaf	pluskal_nencka_mce_5000_C11_id
TZRXVHCLACOTIB-UHFFFAOYSA-N	TZRXVHCLACOTIB	Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1	Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1	2415509-25-8	2415509-25-8;5-Chloro-N-[[5-(2-methylpyrazol-3-yl)furan-2-yl]methyl]thiophene-2-carboxamide;5-chloro-N-{[5-(1-methyl-1H-pyrazol-5-yl)furan-2-yl]methyl}thiophene-2-carboxamide;AKOS040699413;Row69226	321.033875	2.835560000000001	both	mcescaf	pluskal_nencka_mce_5000_C11_id
HMFJMHYAVAPOMR-UHFFFAOYSA-N	HMFJMHYAVAPOMR	CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1	CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1	897735-53-4	897735-53-4;ethyl 1-((4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)(pyridin-2-yl)methyl)piperidine-4-carboxylate;ethyl 1-{[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydropyridin-3-yl](pyridin-2-yl)methyl}piperidine-4-carboxylate;AKOS002389796;SR-01000910500;SR-01000910500-1;F2074-0681;ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxopyridin-3-yl]-pyridin-2-ylmethyl]piperidine-4-carboxylate;Row90517	429.226371	2.541570000000001	positive	mcescaf	pluskal_nencka_mce_5000_C11_id
JDFYQROKYZZMOU-UHFFFAOYSA-N	JDFYQROKYZZMOU	O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1	O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1	1121051-31-7	1121051-31-7;6-bromo-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;6-bromo-8-trifluoromethyl-imidazo[1,2-a]pyridine-2-carboxylic acid;SCHEMBL3688630;JDFYQROKYZZMOU-UHFFFAOYSA-N;DTXSID501162989;WUB05131;AKOS027427317;AS-0119;CS-0101675;D72058;A1-29272;Imidazo[1,2-a]pyridine-2-carboxylic acid,6-bromo-8-(trifluoromethyl)-	307.940824	2.49017	both	mcescaf	pluskal_nencka_mce_5000_C12_id
PTDIHRDFLWQSHR-UHFFFAOYSA-N	PTDIHRDFLWQSHR	CC(C)CC(C(=O)Nc1ccc(C2CCCC2)cc1)N1CCN(C)CC1	CC(C)CC(C(=O)Nc1ccc(C2CCCC2)cc1)N1CCN(C)CC1	N-(4-cyclopentylphenyl)-4-methyl-2-(4-methyl-1-piperazinyl)pentanamide	N-(4-cyclopentylphenyl)-4-methyl-2-(4-methyl-1-piperazinyl)pentanamide;AE-641/30115064;N-(4-cyclopentylphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)pentanamide;Row107135	357.278013	3.5094800000000026	positive	mcescaf	pluskal_nencka_mce_5000_C12_id
COZIUGLSGIUNOG-UHFFFAOYSA-N	COZIUGLSGIUNOG	Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cc(F)ccc4)C3)C2=O)cc1	Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cc(F)ccc4)C3)C2=O)cc1	AKOS040727470	AKOS040727470;F6782-3603;7-(3-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.5]decane-2,4-dione;Row75371	395.16452	2.696790000000001	negative	mcescaf	pluskal_nencka_mce_5000_C12_id
SJMYWNSKNHPETL-UHFFFAOYSA-N	SJMYWNSKNHPETL	CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2Cc1ccccc1	CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2Cc1ccccc1	9-Benzyl-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione	9-Benzyl-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione;SJMYWNSKNHPETL-UHFFFAOYSA-N;Oprea1_290235;Oprea1_554048;STL570979;9-benzyl-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione;AKOS000735003;9-Benzyl-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione;AI-559/34388004;9-Benzyl-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione #;9-benzyl-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione;Row139664	363.219829	4.680190000000004	both	mcescaf	pluskal_nencka_mce_5000_C12_id
VVBIBQHJRBQKJA-UHFFFAOYSA-N	VVBIBQHJRBQKJA	Cc1cc(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)ccc1	Cc1cc(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)ccc1	1448131-70-1	1448131-70-1;2-((phenylsulfonyl)methyl)-1-(m-tolylsulfonyl)pyrrolidine;2-[(BENZENESULFONYL)METHYL]-1-(3-METHYLBENZENESULFONYL)PYRROLIDINE;F6435-2752;AKOS024558400;2-(benzenesulfonylmethyl)-1-(3-methylphenyl)sulfonylpyrrolidine;Row84135	379.0912	2.3512900000000005	positive	mcescaf	pluskal_nencka_mce_5000_C12_id
MYDNMWYERUOOAI-UHFFFAOYSA-N	MYDNMWYERUOOAI	CN(CC1CCN(C(=O)NCC2CCCO2)CC1)c1nccc(C(F)(F)F)c1	CN(CC1CCN(C(=O)NCC2CCCO2)CC1)c1nccc(C(F)(F)F)c1	2415470-72-1	2415470-72-1;4-({methyl[4-(trifluoromethyl)pyridin-2-yl]amino}methyl)-N-[(oxolan-2-yl)methyl]piperidine-1-carboxamide;AKOS040063389;Row63813	400.208611	2.701880000000001	positive	mcescaf	pluskal_nencka_mce_5000_C12_id
OCFNCZBGPQYSFB-UHFFFAOYSA-N	OCFNCZBGPQYSFB	O=C(c1noc(C2CC2)c1)N1CCC(COc2c(C(F)(F)F)cccn2)CC1	O=C(c1noc(C2CC2)c1)N1CCC(COc2c(C(F)(F)F)cccn2)CC1	2379983-82-9	2379983-82-9;2-{[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methoxy}-3-(trifluoromethyl)pyridine;AKOS040717090;(5-Cyclopropyl-1,2-oxazol-3-yl)-[4-[[3-(trifluoromethyl)pyridin-2-yl]oxymethyl]piperidin-1-yl]methanone;Row62416	395.145676	3.2704600000000017	positive	mcescaf	pluskal_nencka_mce_5000_C12_id
HJURBEHONKUNEP-UHFFFAOYSA-N	HJURBEHONKUNEP	CC(SC1Cc2c(ccc(Cl)c2)Sc2ccccc21)C(N)=O	CC(SC1Cc2c(ccc(Cl)c2)Sc2ccccc21)C(N)=O	2-[(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)sulfanyl]propanamide	2-[(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)sulfanyl]propanamide;AKOS005066312;AE-641/00605034;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]propanamide;Row106312	349.036184	4.369960000000003	missing	mcescaf	pluskal_nencka_mce_5000_C12_id
KEGLPYHWYBPPKK-UHFFFAOYSA-N	KEGLPYHWYBPPKK	O=C(c1cc2c(cc1)C(=O)N(c1nccs1)C2=O)c1cc2c(cc1)C(=O)N(c1nccs1)C2=O	O=C(c1cc2c(cc1)C(=O)N(c1nccs1)C2=O)c1cc2c(cc1)C(=O)N(c1nccs1)C2=O	Oprea1_861069	Oprea1_861069;SCHEMBL17946147;AKOS025152615;5-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]-2-(1,3-thiazol-2-yl)isoindole-1,3-dione;SR-01000441535;SR-01000441535-1;5-[1,3-dioxo-2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindole-5-carbonyl]-2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione;5-{[1,3-dioxo-2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}-2-(1,3-thiazol-2-yl)-1H-isoindole-1,3(2H)-dione;Row129810	486.009261	2.34232	missing	mcescaf	pluskal_nencka_mce_5000_C13_id
MYYQIVXFRMBPAX-UHFFFAOYSA-N	MYYQIVXFRMBPAX	Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1	Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1	2034252-53-2	2034252-53-2;4-((1-((2,5-dimethylphenyl)sulfonyl)piperidin-3-yl)oxy)-2,6-dimethylpyrimidine;4-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]oxy}-2,6-dimethylpyrimidine;AKOS032458420;F6480-6241;4-[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine;Row82270	375.161663	2.1531199999999995	positive	mcescaf	pluskal_nencka_mce_5000_C13_id
GYUVCMNTGCZTKT-UHFFFAOYSA-N	GYUVCMNTGCZTKT	N#Cc1c(N2CCN(c3nnc(-c4ccco4)cc3)CC2)nccc1	N#Cc1c(N2CCN(c3nnc(-c4ccco4)cc3)CC2)nccc1	2415541-85-2	2415541-85-2;2-{4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl}pyridine-3-carbonitrile;2-[4-[6-(Furan-2-yl)pyridazin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile;AKOS040718805;Row78237	332.138559	1.1339299999999997	positive	mcescaf	pluskal_nencka_mce_5000_C13_id
LXKHFTDDLGPDAJ-UHFFFAOYSA-N	LXKHFTDDLGPDAJ	O=c1c2c(cc(Cl)cc2)nc2sc(Nc3c(F)ccc(F)c3)nn12	O=c1c2c(cc(Cl)cc2)nc2sc(Nc3c(F)ccc(F)c3)nn12	1021224-76-9	1021224-76-9;8-chloro-2-[(2,5-difluorophenyl)amino]-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one;8-chloro-2-((2,5-difluorophenyl)amino)-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one;AKOS021724529;F3382-0458;Row84071	363.999716	3.4754400000000008	negative	mcescaf	pluskal_nencka_mce_5000_C13_id
VALVUMASUPRLFQ-UHFFFAOYSA-N	VALVUMASUPRLFQ	N#Cc1cc(C(=O)NCC(O)(c2ccccc2)C(F)(F)F)ccc1	N#Cc1cc(C(=O)NCC(O)(c2ccccc2)C(F)(F)F)ccc1	1351598-05-4	1351598-05-4;3-cyano-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide;AKOS024524030;F5857-3433;Row80729	334.092912	2.5740500000000006	negative	mcescaf	pluskal_nencka_mce_5000_C13_id
GRBCMMJPJHTIIZ-UHFFFAOYSA-N	GRBCMMJPJHTIIZ	COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1	COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1	893913-49-0	893913-49-0;2-((2-(2-methoxyphenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-(o-tolyl)acetamide;AKOS024615328;F1873-1870;2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-methylphenyl)acetamide;Row90307	477.147075	2.727620000000001	positive	mcescaf	pluskal_nencka_mce_5000_C13_id
MQDJKLIHVSSCTL-UHFFFAOYSA-N	MQDJKLIHVSSCTL	Cc1ccc(S(=O)(=O)Cc2cc(-c3nc(-c4cc5c(cc4)n(C)c(=O)o5)no3)ccc2)cc1	Cc1ccc(S(=O)(=O)Cc2cc(-c3nc(-c4cc5c(cc4)n(C)c(=O)o5)no3)ccc2)cc1	3-METHYL-6-(5-{3-[(4-METHYLBENZENESULFONYL)METHYL]PHENYL}-1,2,4-OXADIAZOL-3-YL)-2,3-DIHYDRO-1,3-BENZOXAZOL-2-ONE	3-METHYL-6-(5-{3-[(4-METHYLBENZENESULFONYL)METHYL]PHENYL}-1,2,4-OXADIAZOL-3-YL)-2,3-DIHYDRO-1,3-BENZOXAZOL-2-ONE;AKOS021926868	461.104542	3.6248200000000015	missing	mcescaf	pluskal_nencka_mce_5000_C13_id
WSYHIOSSFGTXNJ-UHFFFAOYSA-N	WSYHIOSSFGTXNJ	Cc1cncnc1N1CC2CN(c3nc4c(ccnc4)s3)CC2C1	Cc1cncnc1N1CC2CN(c3nc4c(ccnc4)s3)CC2C1	2549037-62-7	2549037-62-7;5-methyl-4-(5-{[1,3]thiazolo[4,5-c]pyridin-2-yl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine;AKOS040712261;Row98931	338.131366	1.11797	positive	mcescaf	pluskal_nencka_mce_5000_C13_id
DTWMOZOGLJHBEJ-UHFFFAOYSA-N	DTWMOZOGLJHBEJ	Cc1nc2ccccc2c(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c1	Cc1nc2ccccc2c(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c1	923210-90-6	923210-90-6;1-(2-methylbenzyl)-N-(2-methylquinolin-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide;1-[(2-methylphenyl)methyl]-N-(2-methylquinolin-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide;AKOS024675784;F2743-0434;1-[(2-methylphenyl)methyl]-N-(2-methylquinolin-4-yl)-2-oxopyridine-3-carboxamide;Row95387	383.163377	4.185960000000003	both	mcescaf	pluskal_nencka_mce_5000_C14_id
PRLVLEBEIFWTMG-UHFFFAOYSA-N	PRLVLEBEIFWTMG	CC12CCC(C(=O)Nc3ccccc3-n3cccc3)(CC1=O)C2(C)C	CC12CCC(C(=O)Nc3ccccc3-n3cccc3)(CC1=O)C2(C)C	4,7,7-trimethyl-3-oxo-N-[2-(1H-pyrrol-1-yl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide	4,7,7-trimethyl-3-oxo-N-[2-(1H-pyrrol-1-yl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide;618402-94-1;4,7,7-trimethyl-3-oxo-N-(2-pyrrol-1-ylphenyl)bicyclo[2.2.1]heptane-1-carboxamide;SMR000198961;MLS000579526;CHEMBL1598557;HMS2622H15;AKOS002182286;AKOS016074768;VU0003789-3;AF-399/41981223;SR-01000268095;SR-01000268095-1;F1716-0139;N-(2-(1H-pyrrol-1-yl)phenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide;Row112819	336.183778	3.6306800000000026	missing	mcescaf	pluskal_nencka_mce_5000_C14_id
JELCGLNTGJJMGT-UHFFFAOYSA-N	JELCGLNTGJJMGT	c1cn(-c2cc(N3CCN(c4nn5cnnc5cc4)CC3)ncn2)nc1	c1cn(-c2cc(N3CCN(c4nn5cnnc5cc4)CC3)ncn2)nc1	2415468-62-9	2415468-62-9;4-(1H-pyrazol-1-yl)-6-(4-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazin-1-yl)pyrimidine;AKOS040710131;6-[4-(6-Pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine;Row101836	348.155941	-0.7388399999999995	positive	mcescaf	pluskal_nencka_mce_5000_C14_id
JGMKKAMOQKHOEX-UHFFFAOYSA-N	JGMKKAMOQKHOEX	Cc1cc(C(=O)N(Cc2nn(C)c(C3CC3)c2)Cc2ccco2)no1	Cc1cc(C(=O)N(Cc2nn(C)c(C3CC3)c2)Cc2ccco2)no1	1798487-70-3	1798487-70-3;N-((5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl)-N-(furan-2-ylmethyl)-5-methylisoxazole-3-carboxamide;N-[(5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl]-N-[(furan-2-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide;AKOS024573238;F6503-3941;N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-N-(furan-2-ylmethyl)-5-methyl-1,2-oxazole-3-carboxamide;Row81418	340.15354	2.7559700000000014	positive	mcescaf	pluskal_nencka_mce_5000_C14_id
IRVZTSMQCDONTP-UHFFFAOYSA-N	IRVZTSMQCDONTP	O=C(Cn1cnc2c(sc3c2ccc(-c2ccccc2)n3)c1=O)NCCC1=CCCCC1	O=C(Cn1cnc2c(sc3c2ccc(-c2ccccc2)n3)c1=O)NCCC1=CCCCC1	N-[2-(1-CYCLOHEXEN-1-YL)ETHYL]-2-(4-OXO-7-PHENYLPYRIDO[3',2':4,5]THIENO[3,2-D]PYRIMIDIN-3(4H)-YL)ACETAMIDE	N-[2-(1-CYCLOHEXEN-1-YL)ETHYL]-2-(4-OXO-7-PHENYLPYRIDO[3',2':4,5]THIENO[3,2-D]PYRIMIDIN-3(4H)-YL)ACETAMIDE;AKOS005042934;N~1~-[2-(1-cyclohexenyl)ethyl]-2-[4-oxo-7-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-3(4H)-yl]acetamide	444.161997	4.342930000000004	both	mcescaf	pluskal_nencka_mce_5000_C14_id
FTYNTOQCCHAXGR-UHFFFAOYSA-N	FTYNTOQCCHAXGR	COc1c(Br)cc(C2OCC(C)(C)CO2)cc1	COc1c(Br)cc(C2OCC(C)(C)CO2)cc1	2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane	2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;179942-58-6;FTYNTOQCCHAXGR-UHFFFAOYSA-N;SCHEMBL642956;AO-638/41746372;2-(3-Bromo-4-methoxyphenyl)-5,5-dimethyl[1,3]dioxane;2-(3-bromo-4-methoxy-phenyl)-5,5-dimethyl-[1,3]dioxane;2-(3-Bromo-4-methoxyphenyl)-5,5-dimethyl-[1,3]dioxane;2-bromo-4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl methyl ether;Row207271	300.036107	3.0121800000000016	missing	mcescaf	pluskal_nencka_mce_5000_C14_id
IIZVHJMODUNMKX-UHFFFAOYSA-N	IIZVHJMODUNMKX	O=C(Nc1cc2c(cc1)c(=O)c1c(o2)c(Cl)ccc1)c1cc(F)ccc1	O=C(Nc1cc2c(cc1)c(=O)c1c(o2)c(Cl)ccc1)c1cc(F)ccc1	N-(5-chloro-9-oxo-9H-xanthen-3-yl)-3-fluorobenzamide	N-(5-chloro-9-oxo-9H-xanthen-3-yl)-3-fluorobenzamide;886149-01-5;N-(5-chloro-9-oxoxanthen-3-yl)-3-fluorobenzamide;STK854430;AKOS002311811;VU0605929-1;F3227-1696;Row100236	367.041149	4.598730000000002	both	mcescaf	pluskal_nencka_mce_5000_C14_id
MDROFVGKXAAXOC-UHFFFAOYSA-N	MDROFVGKXAAXOC	O=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)Nc1c(Cl)cc(F)cc1	O=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)Nc1c(Cl)cc(F)cc1	1021222-62-7	1021222-62-7;N-(2-chloro-4-fluorophenyl)-2-(9-fluoro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide;N-(2-chloro-4-fluorophenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide;N-(2-chloro-4-fluorophenyl)-2-{13-fluoro-6-oxo-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide;AKOS004964506;F3382-2290;N-(2-chloro-4-fluorophenyl)-2-(9-fluoro-4-oxobenzo[4,5]thieno[3,2-d]pyrimidin-3(4H)-yl)acetamide;Row88290	405.015032	3.8439400000000017	missing	mcescaf	pluskal_nencka_mce_5000_C14_id
ALQCFXOAGNPBTF-UHFFFAOYSA-N	ALQCFXOAGNPBTF	N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2	N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2	4-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide	4-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide;AK-968/41017523;STK301371;AKOS003999616;4-[(4-bromopyrazol-1-yl)methyl]-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide;N-{4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}-N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)thiourea;N-{4-[(4-BROMO-1H-PYRAZOL-1-YL)METHYL]BENZOYL}-N'-(3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL)THIOUREA;Row159728	499.013614	3.978520000000003	negative	mcescaf	pluskal_nencka_mce_5000_C15_id
LKXAUCRNHSXKAI-UHFFFAOYSA-N	LKXAUCRNHSXKAI	CC1=NCCN1S(=O)(=O)c1c(Cl)cc(Cl)c(C)c1	CC1=NCCN1S(=O)(=O)c1c(Cl)cc(Cl)c(C)c1	1-[(2,4-dichloro-5-methylphenyl)sulfonyl]-2-methyl-4,5-dihydro-1H-imidazole	1-[(2,4-dichloro-5-methylphenyl)sulfonyl]-2-methyl-4,5-dihydro-1H-imidazole;Cambridge id 6949954;MFCD03039408;1-(2,4-dichloro-5-methylphenyl)sulfonyl-2-methyl-4,5-dihydroimidazole;AKOS001668887;AP-263/40917742;Row211552	305.999654	2.5618000000000007	positive	mcescaf	pluskal_nencka_mce_5000_C15_id
NNCBONNRTOLQKR-UHFFFAOYSA-N	NNCBONNRTOLQKR	COc1c(NCCN2N=C(C)C(C)n3c2nc2c3c(=O)n(C)c(=O)n2C)cc(Cl)cc1	COc1c(NCCN2N=C(C)C(C)n3c2nc2c3c(=O)n(C)c(=O)n2C)cc(Cl)cc1	923218-02-4	923218-02-4;STK857664;AKOS005632268;VU0609028-1;F3291-0092;1-[2-(5-chloro-2-methoxyanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;1-{2-[(5-chloro-2-methoxyphenyl)amino]ethyl}-3,4,7,9-tetramethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione;Row77883	445.162915	2.1124300000000007	missing	mcescaf	pluskal_nencka_mce_5000_C15_id
KUAQJUPBKAWPHF-UHFFFAOYSA-N	KUAQJUPBKAWPHF	Cc1cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c(C)cc1	Cc1cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c(C)cc1	3-(2,5-dimethylphenyl)-1-((3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)methyl)quinazoline-2,4(1H,3H)-dione	3-(2,5-dimethylphenyl)-1-((3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)methyl)quinazoline-2,4(1H,3H)-dione;AKOS021891178;F3398-4173;3-(2,5-dimethylphenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazoline-2,4-dione;1207047-70-8;Row103696	430.109961	4.566240000000004	positive	mcescaf	pluskal_nencka_mce_5000_C15_id
RNNAZOQXNOLIGU-UHFFFAOYSA-N	RNNAZOQXNOLIGU	CCc1cc2c(cc1O)occ(-c1nc3ccccc3s1)c2=O	CCc1cc2c(cc1O)occ(-c1nc3ccccc3s1)c2=O	222716-11-2	222716-11-2;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxychromen-4-one;Oprea1_365456;CBDivE_003701;IFLab1_000644;SCHEMBL16410893;HMS1413N06;STK857008;AKOS000526052;CCG-111491;IDI1_008863;3-(2-benzothiazolyl)-7-hydroxy-6-ethylchromone;SR-01000487955;SR-01000487955-1;BRD-K29607663-001-01-0;F0196-0751;3-(benzo[d]thiazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-one;Row94588	323.061614	3.483610000000001	both	mcescaf	pluskal_nencka_mce_5000_C15_id
DROPVPJMRGGPKM-UHFFFAOYSA-N	DROPVPJMRGGPKM	CCNC(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12	CCNC(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12	1448070-85-6	1448070-85-6;1-ethyl-3-((4-oxo-3-(2-(pyrrolidin-1-yl)ethyl)-3,4-dihydrophthalazin-1-yl)methyl)urea;3-ethyl-1-({4-oxo-3-[2-(pyrrolidin-1-yl)ethyl]-3,4-dihydrophthalazin-1-yl}methyl)urea;CHEMBL3439384;AKOS024677865;F2758-3041;1-ethyl-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea;Row68912	343.200825	1.7281599999999997	both	mcescaf	pluskal_nencka_mce_5000_C15_id
OUZGZGKAJJLACJ-UHFFFAOYSA-N	OUZGZGKAJJLACJ	Cc1nnc2c(N3CC4(CC(c5ccccc5)C4)C3)nccn12	Cc1nnc2c(N3CC4(CC(c5ccccc5)C4)C3)nccn12	2379984-53-7	2379984-53-7;2-{3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}-6-phenyl-2-azaspiro[3.3]heptane;AKOS040717298;3-Methyl-8-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazine;Row69181	305.164046	2.11248	positive	mcescaf	pluskal_nencka_mce_5000_C15_id
OWVZNLPKMMDHAL-UHFFFAOYSA-N	OWVZNLPKMMDHAL	Cc1nn(CCN2CCC3(CC2)OCCc2c3sc(F)c2)c(C)c1	Cc1nn(CCN2CCC3(CC2)OCCc2c3sc(F)c2)c(C)c1	AKOS040696049	AKOS040696049;Row93139	349.162412	3.045700000000002	positive	mcescaf	pluskal_nencka_mce_5000_C15_id
NUGOVDMHSBCPIZ-UHFFFAOYSA-N	NUGOVDMHSBCPIZ	Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1	Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1	2-({1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}methoxy)pyrazine	2-({1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}methoxy)pyrazine;2549063-13-8;AKOS040717191;F6702-2200;Row96912	319.149619	2.5286800000000005	positive	mcescaf	pluskal_nencka_mce_5000_C16_id
ZXMCQABPFYLXEC-UHFFFAOYSA-N	ZXMCQABPFYLXEC	O=C(c1c2OCCCn2nc1)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1	O=C(c1c2OCCCn2nc1)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1	2034524-52-0	2034524-52-0;(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)piperidin-1-yl)methanone;1-(1-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carbonyl}piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine;AKOS026684491;F3395-0292;6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone;Row72122	463.21951	2.15876	positive	mcescaf	pluskal_nencka_mce_5000_C16_id
JQVBIUVBAUPMCR-UHFFFAOYSA-N	JQVBIUVBAUPMCR	CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1	CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1	2379997-74-5	2379997-74-5;N-[1-[3-(3-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide;N-{1-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl}-N,1-dimethyl-1H-pyrazole-3-carboxamide;AKOS039012915;Row77946	406.166585	0.5951499999999994	both	mcescaf	pluskal_nencka_mce_5000_C16_id
KWLXUCWSOPMBFC-UHFFFAOYSA-N	KWLXUCWSOPMBFC	CCc1c(C#N)c(SCc2c(C)onc2C)nc2c1C(=O)CC(C)(C)C2	CCc1c(C#N)c(SCc2c(C)onc2C)nc2c1C(=O)CC(C)(C)C2	667913-17-9	667913-17-9;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile;2-(((3,5-dimethylisoxazol-4-yl)methyl)thio)-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile;2-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile;SMR000019993;2-{[(3,5-dimethylisoxazol-4-yl)methyl]thio}-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile;MLS000085255;MLS002585374;CHEMBL1376514;CHEBI:119970;HMS2514I09;AKOS001700075;VU0242562-4;AQ-750/41791610;Q27207753;F3394-1374;2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile;2-{[(3,5-dimethyl-4-isoxazolyl)methyl]sulfanyl}-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-3-quinolinecarbonitrile;Row81195	369.151098	4.076940000000003	positive	mcescaf	pluskal_nencka_mce_5000_C16_id
ZGIYTMFOVCZQCW-UHFFFAOYSA-N	ZGIYTMFOVCZQCW	CN(C)S(=O)(=O)N(C)C1CN(c2ncnc(-c3ccccc3)c2F)C1	CN(C)S(=O)(=O)N(C)C1CN(c2ncnc(-c3ccccc3)c2F)C1	2380191-01-3	2380191-01-3;AKOS040720688;N-(Dimethylsulfamoyl)-1-(5-fluoro-6-phenylpyrimidin-4-yl)-N-methylazetidin-3-amine;N-[1-(5-Fluoro-6-phenyl-4-pyrimidinyl)-3-azetidinyl]-N,N inverted exclamation marka,N inverted exclamation marka-trimethylsulfamide;Row71886	365.132174	0.4488700000000007	positive	mcescaf	pluskal_nencka_mce_5000_C16_id
RKUBMBLGFNKPSN-UHFFFAOYSA-N	RKUBMBLGFNKPSN	O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1	O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1	4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(thiomorpholine-4-carbonyl)morpholine	4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(thiomorpholine-4-carbonyl)morpholine;2415525-80-1;AKOS040723956;Row57836	340.102768	0.76078	positive	mcescaf	pluskal_nencka_mce_5000_C16_id
GCQLMMJEZUVBCW-UHFFFAOYSA-N	GCQLMMJEZUVBCW	CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c1	CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c1	899963-96-3	899963-96-3;N-benzyl-N-(4,6-difluorobenzo[d]thiazol-2-yl)-3-(methylsulfonyl)benzamide;N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methanesulfonylbenzamide;N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide;AKOS024674844;F2737-2285;Row102174	458.057041	3.798540000000004	positive	mcescaf	pluskal_nencka_mce_5000_C16_id
GOMWIGLLXJMJND-UHFFFAOYSA-N	GOMWIGLLXJMJND	Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NC(C)(C)C)cc2)cc1	Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NC(C)(C)C)cc2)cc1	1206999-85-0	1206999-85-0;4-(2-{[(tert-butylcarbamoyl)methyl]sulfanyl}-1H-imidazol-1-yl)-N-[(4-methylphenyl)methyl]benzamide;4-(2-((2-(tert-butylamino)-2-oxoethyl)thio)-1H-imidazol-1-yl)-N-(4-methylbenzyl)benzamide;AKOS021706605;VU0619817-1;F3398-3565;4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide;Row99921	436.193297	3.655370000000002	both	mcescaf	pluskal_nencka_mce_5000_C16_id
QVXIPQGTEWEVEO-UHFFFAOYSA-N	QVXIPQGTEWEVEO	CSc1cc2c(cc1)nc(NC(=O)CCOc1ccccc1)s2	CSc1cc2c(cc1)nc(NC(=O)CCOc1ccccc1)s2	899982-84-4	899982-84-4;N-(6-(methylthio)benzo[d]thiazol-2-yl)-3-phenoxypropanamide;N-[6-(methylsulfanyl)-1,3-benzothiazol-2-yl]-3-phenoxypropanamide;AKOS024674303;SR-01000915725;SR-01000915725-1;F2730-0053;N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;Row95637	344.06532	3.046350000000001	both	mcescaf	pluskal_nencka_mce_5000_C17_id
OCYIKJROVRVLHH-UHFFFAOYSA-N	OCYIKJROVRVLHH	CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1	CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1	1207009-73-1	1207009-73-1;2-[1-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide;AKOS021796893;VU0619505-1;F3398-2872;2-(1-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-N-isopentyl-4-methylthiazole-5-carboxamide;2-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide;Row91182	413.188546	2.9856700000000016	positive	mcescaf	pluskal_nencka_mce_5000_C17_id
SUZLSTBSAKWFIT-UHFFFAOYSA-N	SUZLSTBSAKWFIT	CCn1cc(NC(=O)N2CCCCC2CCO)c2ccccc21	CCn1cc(NC(=O)N2CCCCC2CCO)c2ccccc21	N-(1-ethyl-1H-indol-3-yl)-2-(2-hydroxyethyl)piperidine-1-carboxamide	N-(1-ethyl-1H-indol-3-yl)-2-(2-hydroxyethyl)piperidine-1-carboxamide;941988-04-1;N-(1-ethylindol-3-yl)-2-(2-hydroxyethyl)piperidine-1-carboxamide;AKOS024675469;F2740-0463;Row82278	315.194677	2.6209700000000007	positive	mcescaf	pluskal_nencka_mce_5000_C17_id
BRQVONMNQFYHGY-UHFFFAOYSA-N	BRQVONMNQFYHGY	CCOc1ccc(N(C)S(=O)(=O)c2c(C(=O)NC3CC3)scc2)cc1	CCOc1ccc(N(C)S(=O)(=O)c2c(C(=O)NC3CC3)scc2)cc1	1251609-15-0	1251609-15-0;N-cyclopropyl-3-[(4-ethoxyphenyl)(methyl)sulfamoyl]thiophene-2-carboxamide;N-cyclopropyl-3-(N-(4-ethoxyphenyl)-N-methylsulfamoyl)thiophene-2-carboxamide;AKOS021630034;F3406-0169;N-cyclopropyl-3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide;Row78532	380.086449	1.85836	positive	mcescaf	pluskal_nencka_mce_5000_C17_id
OCMZRMNYEXIKQI-QFIPXVFZSA-N	OCMZRMNYEXIKQI	O=C(CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1	O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1	Fmoc-Asp(OcHex)-OH	Fmoc-Asp(OcHex)-OH;130304-80-2;(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(cyclohexyloxy)-4-oxobutanoic acid;(2S)-4-cyclohexyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid;fmoc-l-asp(chx)-oh;MFCD00135420;DTXSID40662449;AKOS015922865;AKOS016002008;CS-W014375;HY-W013659;CS-17368;S-130304-80-2;(S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-4-(cyclohexyloxy)-4-oxobutanoic acid;(2S)-4-(Cyclohexyloxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxobutanoic acid (non-preferred name);N-alpha-(9-Fluorenylmethyloxycarbonyl)-L-aspartic acid beta-cyclohexyl ester (Fmoc-L-Asp(cHx)-OH)	437.183838	3.7548600000000025	both	mcescaf	pluskal_nencka_mce_5000_C17_id
QESMKVGGPIOKNK-UHFFFAOYSA-N	QESMKVGGPIOKNK	CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1	CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1	1171542-80-5	1171542-80-5;4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-(2-(thiophen-2-yl)ethyl)pyrrolidin-2-one;4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[2-(thiophen-2-yl)ethyl]pyrrolidin-2-one;AKOS024516805;F5668-5497;4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one;Row79824	305.119798	2.4780700000000007	positive	mcescaf	pluskal_nencka_mce_5000_C17_id
VQOQYPOVQVTGOG-UHFFFAOYSA-N	VQOQYPOVQVTGOG	CCCCOc1cccc(C(=O)Nc2c3ccsc3ncn2)c1	CCCCOc1cccc(C(=O)Nc2c3ccsc3ncn2)c1	1004053-43-3	1004053-43-3;3-butoxy-N-(thieno[2,3-d]pyrimidin-4-yl)benzamide;3-BUTOXY-N-{THIENO[2,3-D]PYRIMIDIN-4-YL}BENZAMIDE;AKOS024674467;3-butoxy-N-thieno[2,3-d]pyrimidin-4-ylbenzamide;F2733-0069;Row94245	327.104148	2.7963500000000003	both	mcescaf	pluskal_nencka_mce_5000_C17_id
ZHXIFYRCXUPVBR-UHFFFAOYSA-N	ZHXIFYRCXUPVBR	Cc1cc(C)cc(NC(=O)c2c3NC(C(=O)O)=CC(c4c(F)cc(F)cc4)n3nc2)c1	Cc1cc(C)cc(NC(=O)c2c3NC(C(=O)O)=CC(c4c(F)cc(F)cc4)n3nc2)c1	STK914628	STK914628;AKOS005647608;7-(2,4-difluorophenyl)-3-[(3,5-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid;7-(2,4-DIFLUOROPHENYL)-3-[(3,5-DIMETHYLPHENYL)CARBAMOYL]-4H,7H-PYRAZOLO[1,5-A]PYRIMIDINE-5-CARBOXYLIC ACID	424.134697	3.033780000000001	both	mcescaf	pluskal_nencka_mce_5000_C17_id
YURRUMFCDGTGRW-UHFFFAOYSA-N	YURRUMFCDGTGRW	NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1	NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1	2-(benzoylamino)ethyl 5-(aminosulfonyl)-2,4-dichlorobenzoate	2-(benzoylamino)ethyl 5-(aminosulfonyl)-2,4-dichlorobenzoate;2-benzamidoethyl 2,4-dichloro-5-sulfamoylbenzoate;MLS001182505;CHEMBL1883986;HMS2805N15;STK734230;AKOS001738205;SMR000476137;AG-205/15155102;SR-01000531475;SR-01000531475-1;2-(PHENYLFORMAMIDO)ETHYL 2,4-DICHLORO-5-SULFAMOYLBENZOATE;2-[(phenylcarbonyl)amino]ethyl 2,4-dichloro-5-sulfamoylbenzoate;Row116179	416.000048	2.0101700000000005	both	mcescaf	pluskal_nencka_mce_5000_C18_id
PEWDJIVDOBJZCY-UHFFFAOYSA-N	PEWDJIVDOBJZCY	CCOC(=O)c1c(C(F)(F)F)n(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)nc1	CCOC(=O)c1c(C(F)(F)F)n(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)nc1	ethyl1-[6-[4-(acetylamino)phenoxy]-2-(methylthio)-4-pyrimidinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate	ethyl1-[6-[4-(acetylamino)phenoxy]-2-(methylthio)-4-pyrimidinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate;AP-501/42239300;Row218414	481.10316	2.6175300000000004	both	mcescaf	pluskal_nencka_mce_5000_C18_id
KEGRENGWTJNAKX-UHFFFAOYSA-N	KEGRENGWTJNAKX	Cc1nn(CC(=O)NC2CC2)c(=O)c2c1sc(-c1ccccc1)n2	Cc1nn(CC(=O)NC2CC2)c(=O)c2c1sc(-c1ccccc1)n2	N-CYCLOPROPYL-2-{7-METHYL-4-OXO-2-PHENYL-4H,5H-[1,3]THIAZOLO[4,5-D]PYRIDAZIN-5-YL}ACETAMIDE	N-CYCLOPROPYL-2-{7-METHYL-4-OXO-2-PHENYL-4H,5H-[1,3]THIAZOLO[4,5-D]PYRIDAZIN-5-YL}ACETAMIDE;AKOS021762860;BRD-K85426075-001-01-8	340.099397	2.1437600000000003	positive	mcescaf	pluskal_nencka_mce_5000_C18_id
FTOCKSWYRGPOOT-UHFFFAOYSA-N	FTOCKSWYRGPOOT	O=C(NC(CO)c1ccccc1)C1CC(=O)N(c2n[nH]c3c2ccc(Br)c3)C1	O=C(NC(CO)c1ccccc1)C1CC(=O)N(c2n[nH]c3c2ccc(Br)c3)C1	STL423112	STL423112;AKOS025258159;1-(6-bromo-2H-indazol-3-yl)-N-(2-hydroxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxamide;Row194009	442.064053	1.6643599999999996	both	mcescaf	pluskal_nencka_mce_5000_C18_id
SMPRKOUPCNJKCM-UHFFFAOYSA-N	SMPRKOUPCNJKCM	Cc1cc(NC(=O)N2CCc3c(C2)c(=O)c2c(c(F)c(Cl)cc2)n3C)c(C)cc1	Cc1cc(NC(=O)N2CCc3c(C2)c(=O)c2c(c(F)c(Cl)cc2)n3C)c(C)cc1	7-chloro-N-(2,5-dimethylphenyl)-6-fluoro-5-methyl-10-oxo-1H,2H,3H,4H,5H,10H-benzo[b]1,6-naphthyridine-2-carboxamide	7-chloro-N-(2,5-dimethylphenyl)-6-fluoro-5-methyl-10-oxo-1H,2H,3H,4H,5H,10H-benzo[b]1,6-naphthyridine-2-carboxamide;1251677-71-0;AKOS040696112;F3406-4921;Row93058	413.130633	4.410060000000003	both	mcescaf	pluskal_nencka_mce_5000_C18_id
BEDYPXZLBGYYGV-UHFFFAOYSA-N	BEDYPXZLBGYYGV	COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1	COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1	4-(2,4,5-trimethoxyphenyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine	4-(2,4,5-trimethoxyphenyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine;774560-41-7;CHEMBL2170248;4-(2,4,5-trimethoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine;BAS 11215764;BDBM50396408;STK210621;STK852957;AKOS000630699;AKOS001283728;AKOS005630263;AKOS016309049;Z94793551;4-(2,4,5-trimethoxyphenyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine;4-(2,4,5-TRIMETHOXYPHENYL)-1,4-DIHYDRO[1,3,5]TRIAZINO[1,2-A][1,3]BENZIMIDAZOL-2-AMINE;Row192029	353.148789	0.0982300000000018	both	mcescaf	pluskal_nencka_mce_5000_C18_id
DVWUINKJCYJMIH-UHFFFAOYSA-N	DVWUINKJCYJMIH	O=C(NCc1cc(-c2cscc2)cs1)C1CCOCC1	O=C(NCc1cc(-c2cscc2)cs1)C1CCOCC1	2379977-64-5	2379977-64-5;N-({[3,3'-bithiophene]-5-yl}methyl)oxane-4-carboxamide;AKOS040701260;N-[(4-Thiophen-3-ylthiophen-2-yl)methyl]oxane-4-carboxamide;Row72207	307.070071	3.084670000000002	positive	mcescaf	pluskal_nencka_mce_5000_C18_id
MRRHLYOWZIUYQP-UHFFFAOYSA-N	MRRHLYOWZIUYQP	CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1	CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1	Row235388	Row235388	409.96983	2.873660000000001	both	mcescaf	pluskal_nencka_mce_5000_C18_id
FRXPSNLWKAAHFZ-UHFFFAOYSA-N	FRXPSNLWKAAHFZ	CCOC(=O)COc1ccccc1C1CC(c2ccc(OC)cc2)=NN1C(=O)c1cccs1	CCOC(=O)COc1ccccc1C1CC(c2ccc(OC)cc2)=NN1C(=O)c1cccs1	868212-14-0	868212-14-0;ethyl 2-(2-(3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)-4,5-dihydro-1H-pyrazol-5-yl)phenoxy)acetate;ethyl 2-{2-[3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)-4,5-dihydro-1H-pyrazol-5-yl]phenoxy}acetate;Ethyl 2-[2-[5-(4-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]acetate;SCHEMBL20988903;AKOS024609293;F1741-0165;Row103441	464.140593	3.601150000000003	positive	mcescaf	pluskal_nencka_mce_5000_C19_id
VBZJBAWZXKHRQS-UHFFFAOYSA-N	VBZJBAWZXKHRQS	CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1	CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1	STL422285	STL422285;AKOS025257377;N-[1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide;Row193978	306.115047	0.88077	both	mcescaf	pluskal_nencka_mce_5000_C19_id
AWFYTYDWBPMUPA-UHFFFAOYSA-N	AWFYTYDWBPMUPA	Cc1c(Nc2nc(-c3cc(-n4cnnn4)ccc3)cs2)nccc1	Cc1c(Nc2nc(-c3cc(-n4cnnn4)ccc3)cs2)nccc1	2034316-31-7	"2034316-31-7;Row88076;4-(3-(1H-tetrazol-1-yl)phenyl)-N-(3-methylpyridin-2-yl)thiazol-2-amine hydrochloride;3-methyl-N-{4-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazol-2-yl}pyridin-2-amine hydrochloride;AKOS026690422;F6477-5309;""N-(3-methylpyridin-2-yl)-4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazol-2-amine;hydrochloride"""	335.095314	1.84686	both	mcescaf	pluskal_nencka_mce_5000_C19_id
NXEBORNHCUDKDL-UHFFFAOYSA-N	NXEBORNHCUDKDL	CS(=O)(=O)N1CCCc2c1ccc(C(=O)Nc1ccc(Cc3ccncc3)cc1)c2	CS(=O)(=O)N1CCCc2c1ccc(C(=O)Nc1ccc(Cc3ccncc3)cc1)c2	1-(methylsulfonyl)-N-[4-(pyridin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide	1-(methylsulfonyl)-N-[4-(pyridin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide;1-(Methylsulfonyl)-N-(4-(pyridin-4-ylmethyl)phenyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide;MFCD07800507;STK736588;AKOS003390016;1-methylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide;SY298370;AO-080/43441728;1-(Methylsulfonyl)-N-[4-(4-pyridylmethyl)phenyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide;1-(methylsulfonyl)-N-[4-(4-pyridinylmethyl)phenyl]-1,2,3,4-tetrahydro-6-quinolinecarboxamide;1-METHANESULFONYL-N-{4-[(PYRIDIN-4-YL)METHYL]PHENYL}-1,2,3,4-TETRAHYDROQUINOLINE-6-CARBOXAMIDE;Row196520	421.146013	2.6568400000000008	both	mcescaf	pluskal_nencka_mce_5000_C19_id
JJBTVNGIIQACDS-UHFFFAOYSA-N	JJBTVNGIIQACDS	Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1	Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1	1-(5-fluoropyridin-2-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine	1-(5-fluoropyridin-2-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine;2640955-09-3;AKOS040868440;Row95794	326.115459	2.14517	positive	mcescaf	pluskal_nencka_mce_5000_C19_id
NLJRDWRBWLCLCA-UHFFFAOYSA-N	NLJRDWRBWLCLCA	O=C1CC2(CCN(C(=O)c3nccnc3)C2)Oc2ccccc12	O=C1CC2(CCN(C(=O)c3nccnc3)C2)Oc2ccccc12	1795083-54-3	1795083-54-3;1'-(pyrazine-2-carbonyl)spiro[chroman-2,3'-pyrrolidin]-4-one;1'-(pyrazine-2-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one;AKOS024558428;F6435-3295;1'-(pyrazine-2-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one;Row78859	309.111341	1.15487	missing	mcescaf	pluskal_nencka_mce_5000_C19_id
LRPCYDBRMNORML-UHFFFAOYSA-N	LRPCYDBRMNORML	COc1ccccc1-c1noc(-c2cn(-c3cc(F)ccc3)c(=O)c3ccccc23)n1	COc1ccccc1-c1noc(-c2cn(-c3cc(F)ccc3)c(=O)c3ccccc23)n1	1358756-69-0	1358756-69-0;2-(3-fluorophenyl)-4-(3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl)isoquinolin-1(2H)-one;2-(3-fluorophenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2-dihydroisoquinolin-1-one;2-(3-FLUOROPHENYL)-4-[3-(2-METHOXYPHENYL)-1,2,4-OXADIAZOL-5-YL]ISOQUINOLIN-1-ONE;AKOS021666550;F3398-2253;Row101865	413.11757	3.914410000000004	positive	mcescaf	pluskal_nencka_mce_5000_C19_id
JXZHAIQRKDRCMH-UHFFFAOYSA-N	JXZHAIQRKDRCMH	Cc1nc2ncc(-c3nc(C)no3)c(Nc3cccc(C)c3C)c2cc1	Cc1nc2ncc(-c3nc(C)no3)c(Nc3cccc(C)c3C)c2cc1	N-(2,3-DIMETHYLPHENYL)-7-METHYL-3-(3-METHYL-1,2,4-OXADIAZOL-5-YL)-1,8-NAPHTHYRIDIN-4-AMINE	N-(2,3-DIMETHYLPHENYL)-7-METHYL-3-(3-METHYL-1,2,4-OXADIAZOL-5-YL)-1,8-NAPHTHYRIDIN-4-AMINE;AKOS021875590	345.15896	2.868580000000001	positive	mcescaf	pluskal_nencka_mce_5000_C19_id
AFZVHYVJZXTZKB-UHFFFAOYSA-N	AFZVHYVJZXTZKB	O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1	O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1	1795192-83-4	1795192-83-4;1-phenyl-N-((1-(thiazol-2-yl)pyrrolidin-2-yl)methyl)methanesulfonamide;1-phenyl-N-{[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl}methanesulfonamide;1-phenyl-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]methanesulfonamide;AKOS024565722;F6443-7005;Row70493	337.091869	1.79618	positive	mcescaf	pluskal_nencka_mce_5000_C20_id
WHTJQGKAGAVPAO-UHFFFAOYSA-N	WHTJQGKAGAVPAO	Cn1c(N2CCN(Cc3ccccc3)C(=O)C2)nc2c1nccc2	Cn1c(N2CCN(Cc3ccccc3)C(=O)C2)nc2c1nccc2	2415542-65-1	2415542-65-1;1-benzyl-4-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}piperazin-2-one;AKOS040723416;1-Benzyl-4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-2-one;Row99699	321.15896	0.9533599999999992	positive	mcescaf	pluskal_nencka_mce_5000_C20_id
USVNJNBODYXIAS-UHFFFAOYSA-N	USVNJNBODYXIAS	CC(C)Sc1nc(-c2cnnc(SC(C)C)n2)cnn1	CC(C)Sc1nc(-c2cnnc(SC(C)C)n2)cnn1	TCMDC-123740	TCMDC-123740;354127-93-8;3-propan-2-ylsulfanyl-5-(3-propan-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine;CHEMBL581177;DTXSID50423306;5,5'-bi[3-(isopropylsulfanyl)-1,2,4-triazine];AO-040/37409001;Row195070	308.087787	2.12856	missing	mcescaf	pluskal_nencka_mce_5000_C20_id
ZPXDQWJUYKFDCJ-UHFFFAOYSA-N	ZPXDQWJUYKFDCJ	Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCc4ccccc4C3)cc12	Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCc4ccccc4C3)cc12	6-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-4,8-dimethylquinolin-2(1H)-one	6-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-4,8-dimethylquinolin-2(1H)-one;STK736786;6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,8-dimethyl-1H-quinolin-2-one;AKOS003392313;AO-080/43441462;6-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-4,8-dimethyl-2(1H)-quinolinone;4,8-DIMETHYL-6-(1,2,3,4-TETRAHYDROISOQUINOLINE-2-SULFONYL)-1,2-DIHYDROQUINOLIN-2-ONE;Row196354	368.119463	3.036560000000001	both	mcescaf	pluskal_nencka_mce_5000_C20_id
LSFLWFDRUBYZIP-UHFFFAOYSA-N	LSFLWFDRUBYZIP	COc1cc2c(SCC(=O)Nc3csc4nc(=O)c(C)nn34)cc(C)nc2cc1	COc1cc2c(SCC(=O)Nc3csc4nc(=O)c(C)nn34)cc(C)nc2cc1	2-[(6-methoxy-2-methylquinolin-4-yl)sulfanyl]-N-(6-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide	2-[(6-methoxy-2-methylquinolin-4-yl)sulfanyl]-N-(6-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide;2-[(6-METHOXY-2-METHYLQUINOLIN-4-YL)SULFANYL]-N-{6-METHYL-7-OXO-7H-[1,3]THIAZOLO[3,2-B][1,2,4]TRIAZIN-3-YL}ACETAMIDE;STK790586;AKOS003187149	427.077281	2.25225	both	mcescaf	pluskal_nencka_mce_5000_C20_id
YCNPXZHAZOHSRE-OVVQPSECSA-N	YCNPXZHAZOHSRE	CC(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1	C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1	4-(9H-fluoren-9-yl)-N-[(1E)-1-(4-fluorophenyl)ethylidene]piperazin-1-amine	4-(9H-fluoren-9-yl)-N-[(1E)-1-(4-fluorophenyl)ethylidene]piperazin-1-amine;385405-03-8;(E)-N-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-(4-fluorophenyl)ethanimine;AF-399/15392176;STK101076;AKOS002174514;4-(9H-fluoren-9-yl)-N-[1-(4-fluorophenyl)ethylidene]-1-piperazinamine;Row111079	385.195426	4.393150000000004	positive	mcescaf	pluskal_nencka_mce_5000_C20_id
GBYYTPWELIINLX-UHFFFAOYSA-N	GBYYTPWELIINLX	COCCn1nc(C2CCCN(C(=O)CC(C)C)C2)n(C2CC2)c1=O	COCCn1nc(C2CCCN(C(=O)CC(C)C)C2)n(C2CC2)c1=O	2195954-43-7	2195954-43-7;4-cyclopropyl-1-(2-methoxyethyl)-3-[1-(3-methylbutanoyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one;4-cyclopropyl-1-(2-methoxyethyl)-3-(1-(3-methylbutanoyl)piperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one;AKOS032649223;F6245-5117;4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(3-methylbutanoyl)piperidin-3-yl]-1,2,4-triazol-3-one;Row59932	350.231791	2.62338	positive	mcescaf	pluskal_nencka_mce_5000_C20_id
YTCJLHLTUIDAEH-UHFFFAOYSA-N	YTCJLHLTUIDAEH	COc1ccccc1-n1nnc(C(=O)NCC2COCCO2)c1-c1ccccn1	COc1ccccc1-n1nnc(C(=O)NCC2COCCO2)c1-c1ccccn1	1396869-57-0	1396869-57-0;N-[(1,4-dioxan-2-yl)methyl]-1-(2-methoxyphenyl)-5-(pyridin-2-yl)-1H-1,2,3-triazole-4-carboxamide;N-((1,4-dioxan-2-yl)methyl)-1-(2-methoxyphenyl)-5-(pyridin-2-yl)-1H-1,2,3-triazole-4-carboxamide;MFCD22621206;AKOS024544406;N-(1,4-dioxan-2-ylmethyl)-1-(2-methoxyphenyl)-5-pyridin-2-yl-1H-1,2,3-triazole-4-carboxamide;VU0541030-1;F6247-0794;Row78565	395.159354	0.3959500000000004	positive	mcescaf	pluskal_nencka_mce_5000_C20_id
BVVRLCIBHUVKNW-UHFFFAOYSA-N	BVVRLCIBHUVKNW	COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC	COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC	1396684-95-9	1396684-95-9;1-(4-(benzyl(methyl)amino)but-2-yn-1-yl)-3-(2,3-dimethoxyphenyl)urea;1-{4-[benzyl(methyl)amino]but-2-yn-1-yl}-3-(2,3-dimethoxyphenyl)urea;AKOS024543014;VU0540244-1;F6244-3470;1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea;Row85535	367.189592	1.6005599999999995	both	mcescaf	pluskal_nencka_mce_5000_C21_id
XRUVXZIDISJBJW-UHFFFAOYSA-N	XRUVXZIDISJBJW	O=C(NC1CC1)C1CCCN(c2nc3c(s2)c(=O)n(CC(=O)N2CCc4ccccc4C2)cn3)C1	O=C(NC1CC1)C1CCCN(c2nc3c(s2)c(=O)n(CC(=O)N2CCc4ccccc4C2)cn3)C1	N-CYCLOPROPYL-1-{7-OXO-6-[2-OXO-2-(1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)ETHYL]-6H,7H-[1,3]THIAZOLO[4,5-D]PYRIMIDIN-2-YL}PIPERIDINE-3-CARBOXAMIDE	N-CYCLOPROPYL-1-{7-OXO-6-[2-OXO-2-(1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)ETHYL]-6H,7H-[1,3]THIAZOLO[4,5-D]PYRIMIDIN-2-YL}PIPERIDINE-3-CARBOXAMIDE;HMS3551B11;AKOS005041988	492.19436	1.914339999999999	both	mcescaf	pluskal_nencka_mce_5000_C21_id
RCJXONNGEVLXKD-UHFFFAOYSA-N	RCJXONNGEVLXKD	O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1	O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1	1208804-16-3	1208804-16-3;thiophen-2-yl(4-(2-(thiophen-2-yl)cyclopropanecarbonyl)piperazin-1-yl)methanone;1-[2-(thiophen-2-yl)cyclopropanecarbonyl]-4-(thiophene-2-carbonyl)piperazine;[4-(thiophene-2-carbonyl)piperazin-1-yl]-(2-thiophen-2-ylcyclopropyl)methanone;AKOS024523156;VU0524493-1;F5855-0868;Row82770	346.08097	2.788280000000001	positive	mcescaf	pluskal_nencka_mce_5000_C21_id
RAAAMFSVCZGLBD-UHFFFAOYSA-N	RAAAMFSVCZGLBD	Cc1c(I)ccc(S(=O)(=O)n2cncn2)c1	Cc1c(I)ccc(S(=O)(=O)n2cncn2)c1	1-[(4-iodo-3-methylphenyl)sulfonyl]-1H-1,2,4-triazole	1-[(4-iodo-3-methylphenyl)sulfonyl]-1H-1,2,4-triazole;1-(4-Iodo-3-methylphenyl)sulfonyl-1,2,4-triazole;AP-263/43502692;Row217162	348.938195	1.2653999999999996	missing	mcescaf	pluskal_nencka_mce_5000_C21_id
VTVFPGSQTJXCAN-UHFFFAOYSA-N	VTVFPGSQTJXCAN	Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1	Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1	1351596-61-6	1351596-61-6;N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)-2-phenylethanesulfonamide;N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-phenylethane-1-sulfonamide;N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2-phenylethanesulfonamide;AKOS024523601;VU0524840-1;F5857-1692;Row75017	325.080635	2.08789	negative	mcescaf	pluskal_nencka_mce_5000_C21_id
SQNLCRBCTQAVBF-HHAMRVRLSA-N	SQNLCRBCTQAVBF	COc1c(OC)c(Cl)cc(C=NNC(=O)NN=Cc2cc(OC)c(OC)c(Cl)c2)c1	COc1c(OC)c(Cl)cc(/C=N/NC(=O)N/N=C/c2cc(OC)c(OC)c(Cl)c2)c1	Row165697	Row165697	454.081075	1.7359400000000005	both	mcescaf	pluskal_nencka_mce_5000_C21_id
ROCFJRXVWQSNEA-UHFFFAOYSA-N	ROCFJRXVWQSNEA	CC(C)c1ccc(OCC(=O)N(Cc2cccn2C)C2CC2)cc1	CC(C)c1ccc(OCC(=O)N(Cc2cccn2C)C2CC2)cc1	1286724-99-9	1286724-99-9;N-cyclopropyl-2-(4-isopropylphenoxy)-N-((1-methyl-1H-pyrrol-2-yl)methyl)acetamide;N-cyclopropyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-2-[4-(propan-2-yl)phenoxy]acetamide;AKOS024522713;VU0524130-1;F5854-3863;N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-2-(4-propan-2-ylphenoxy)acetamide;Row85343	326.199428	3.146670000000002	positive	mcescaf	pluskal_nencka_mce_5000_C21_id
FWISBHQCIPNREE-UHFFFAOYSA-N	FWISBHQCIPNREE	Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1	Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1	3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one	3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one;STK734831;3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one;AKOS001757359;AKOS022017289;AO-080/43342616;3-[2-(4-CYCLOHEXYLPHENYL)-2-OXOETHYL]-3-HYDROXY-5-METHYL-2,3-DIHYDRO-1H-INDOL-2-ONE;Row196047	363.183444	3.855970000000003	both	mcescaf	pluskal_nencka_mce_5000_C21_id
UHAMZDRRGZSXDI-UHFFFAOYSA-N	UHAMZDRRGZSXDI	Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1	Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1	1396854-21-9	1396854-21-9;N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;N-(2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl)-3,5-dimethylisoxazole-4-sulfonamide;AKOS024523319;VU0524603-1;F5857-0551;Row82280	326.093643	1.1883999999999997	negative	mcescaf	pluskal_nencka_mce_5000_C22_id
XAXVRKHDBSIIQN-UHFFFAOYSA-N	XAXVRKHDBSIIQN	O=C(O)CCC(=O)Nc1cc2c(cc1)n(C(=O)c1ccccc1)nc2	O=C(O)CCC(=O)Nc1cc2c(cc1)n(C(=O)c1ccccc1)nc2	4-[(1-benzoyl-1H-indazol-5-yl)amino]-4-oxobutanoic acid	4-[(1-benzoyl-1H-indazol-5-yl)amino]-4-oxobutanoic acid;AL-182/14819025;4-[(1-benzoylindazol-5-yl)amino]-4-oxobutanoic acid;Row163432	337.106256	1.6643600000000005	both	mcescaf	pluskal_nencka_mce_5000_C22_id
PRUCCBHODYOKOA-UHFFFAOYSA-N	PRUCCBHODYOKOA	COc1ccccc1S(=O)(=O)NCC#CCN1CCc2ccccc2C1	COc1ccccc1S(=O)(=O)NCC#CCN1CCc2ccccc2C1	1351660-29-1	1351660-29-1;2-methoxy-N-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)but-2-yn-1-yl]benzene-1-sulfonamide;N-(4-(3,4-dihydroisoquinolin-2(1H)-yl)but-2-yn-1-yl)-2-methoxybenzenesulfonamide;AKOS024542953;F6244-3146;N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-methoxybenzenesulfonamide;Row84801	370.135114	1.35536	positive	mcescaf	pluskal_nencka_mce_5000_C22_id
WMHXPURTMZRIJN-UHFFFAOYSA-N	WMHXPURTMZRIJN	CC1CCc2nc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)c(C#N)cc2C1	CC1CCc2nc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)c(C#N)cc2C1	2-{[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]thio}-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile	2-{[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]thio}-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile;Oprea1_329239;Oprea1_733181;2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile;EU-0006559;AN-919/14547032;SR-01000448046;SR-01000448046-1;Row189680	455.03031	3.6120300000000025	missing	mcescaf	pluskal_nencka_mce_5000_C22_id
GHRMNMYJDOAQHM-UHFFFAOYSA-N	GHRMNMYJDOAQHM	COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1	COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1	1396876-61-1	1396876-61-1;5-chloro-2-methoxy-N-(1-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)cyclohexyl)benzenesulfonamide;5-chloro-2-methoxy-N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]benzenesulfonamide;5-chloro-2-methoxy-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl}benzene-1-sulfonamide;AKOS024542103;VU0539453-1;F6240-4995;Row84400	448.097204	2.926350000000001	both	mcescaf	pluskal_nencka_mce_5000_C22_id
YEQLLKPKQRZMFA-GACFDLIYSA-N	YEQLLKPKQRZMFA	O=C1OC2C3CC(C2Sc2ccc(Cl)cc2)C(C(=O)O)C13	O=C1OC2C(Sc3ccc(Cl)cc3)[C@H]3C[C@H]2C1C3C(=O)O	Row148094	Row148094	324.022308	2.58479	negative	mcescaf	pluskal_nencka_mce_5000_C22_id
BKSKRTICTRLOEE-UHFFFAOYSA-N	BKSKRTICTRLOEE	Cc1c2nc(N(Cc3ccccn3)C(=O)CN3C(=O)CCC3=O)sc2ccc1Cl	Cc1c2nc(N(Cc3ccccn3)C(=O)CN3C(=O)CCC3=O)sc2ccc1Cl	923066-72-2	923066-72-2;N-(5-chloro-4-methylbenzo[d]thiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide;N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide;N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-[(pyridin-2-yl)methyl]acetamide;CHEMBL4989141;AKOS024675226;SR-01000915842;SR-01000915842-1;F2738-2670;Row88020	428.070989	2.4168700000000003	positive	mcescaf	pluskal_nencka_mce_5000_C22_id
OXCKGFOSGDWSMV-UHFFFAOYSA-N	OXCKGFOSGDWSMV	COc1cc(Oc2nccnc2N2CCC(C(=O)NCCC3=CCCCC3)CC2)ccc1	COc1cc(Oc2nccnc2N2CCC(C(=O)NCCC3=CCCCC3)CC2)ccc1	N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-1-[3-(3-METHOXYPHENOXY)PYRAZIN-2-YL]PIPERIDINE-4-CARBOXAMIDE	N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-1-[3-(3-METHOXYPHENOXY)PYRAZIN-2-YL]PIPERIDINE-4-CARBOXAMIDE;AKOS002156111	436.247441	2.73276	positive	mcescaf	pluskal_nencka_mce_5000_C22_id
XUDKJESLHQLGED-UHFFFAOYSA-N	XUDKJESLHQLGED	Cc1nc2ncnn2c(N2CC(n3nc(-c4ccncc4)ccc3=O)C2)c1C	Cc1nc2ncnn2c(N2CC(n3nc(-c4ccncc4)ccc3=O)C2)c1C	2380191-38-6	2380191-38-6;2-(1-{5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)-6-(pyridin-4-yl)-2,3-dihydropyridazin-3-one;AKOS040721184;2-[1-(5,6-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azetidin-3-yl]-6-pyridin-4-ylpyridazin-3-one;Row74411	374.160357	1.2367699999999993	positive	mcescaf	pluskal_nencka_mce_5000_D3_id
VPDCCQRJJKBHBP-UHFFFAOYSA-N	VPDCCQRJJKBHBP	Fc1cccc(-c2nnc(C(c3cc(Cl)ccc3)N3CCN(c4ccccn4)CC3)o2)c1	Fc1cccc(-c2nnc(C(c3cc(Cl)ccc3)N3CCN(c4ccccn4)CC3)o2)c1	1-[(3-CHLOROPHENYL)[5-(3-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL]METHYL]-4-(PYRIDIN-2-YL)PIPERAZINE	1-[(3-CHLOROPHENYL)[5-(3-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL]METHYL]-4-(PYRIDIN-2-YL)PIPERAZINE;AKOS000479175;AKOS021707022	449.141866	3.965650000000003	positive	mcescaf	pluskal_nencka_mce_5000_D3_id
AYBGXBXUZIHJMM-UHFFFAOYSA-N	AYBGXBXUZIHJMM	COc1cc(COCC(O)CN2C(C)(C)CC(O)CC2(C)C)c(OC)cc1	COc1cc(COCC(O)CN2C(C)(C)CC(O)CC2(C)C)c(OC)cc1	959241-56-6	"959241-56-6;1-Piperidineethanol, alpha-[[(2,5-dimethoxyphenyl)methoxy]methyl]-4-hydroxy-2,2,6,6-tetramethyl-;DTXSID301122210;AKOS002279752;AKOS016328004;alpha-[[(2,5-Dimethoxyphenyl)methoxy]methyl]-4-hydroxy-2,2,6,6-tetramethyl-1-piperidineethanol;1216776-07-6;Row71347;1-(3-((2,5-dimethoxybenzyl)oxy)-2-hydroxypropyl)-2,2,6,6-tetramethylpiperidin-4-ol hydrochloride;""1-[3-[(2,5-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-ol;hydrochloride"";1-{3-[(2,5-DIMETHOXYPHENYL)METHOXY]-2-HYDROXYPROPYL}-2,2,6,6-TETRAMETHYLPIPERIDIN-4-OL HYDROCHLORIDE;AKOS026684004;VU0610176-1;F3314-0293"	381.251523	1.6156699999999993	positive	mcescaf	pluskal_nencka_mce_5000_D3_id
SFBNYWJWCRIAJZ-UHFFFAOYSA-N	SFBNYWJWCRIAJZ	CS(=O)(=O)N1CCN(c2nc(-c3c(Cl)cc(Cl)cc3)cs2)CC1	CS(=O)(=O)N1CCN(c2nc(-c3c(Cl)cc(Cl)cc3)cs2)CC1	1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(methylsulfonyl)piperazine	1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(methylsulfonyl)piperazine;STK663758;4-(2,4-dichlorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole;AKOS005526265;4-(2,4-DICHLOROPHENYL)-2-[4-(METHYLSULFONYL)PIPERAZINO]-1,3-THIAZOLE;Row195691	390.998274	2.437870000000001	positive	mcescaf	pluskal_nencka_mce_5000_D3_id
MIENDESJFFOVSM-OCEACIFDSA-N	MIENDESJFFOVSM	COc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1	COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1	N'-[(4-isobutoxyphenyl)(4-methoxyphenyl)methylene]-4-methylbenzenesulfonohydrazide	N'-[(4-isobutoxyphenyl)(4-methoxyphenyl)methylene]-4-methylbenzenesulfonohydrazide;N-[(E)-[(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methylidene]amino]-4-methylbenzenesulfonamide;AF-399/33192050;Row111290	452.176978	3.5723600000000024	both	mcescaf	pluskal_nencka_mce_5000_D3_id
OVJURJNLKFUJHK-UHFFFAOYSA-N	OVJURJNLKFUJHK	CCn1nccc1C(=O)Nc1n[nH]c(-c2cc3c(cccc3OC)n2CC)c1	CCn1nccc1C(=O)Nc1n[nH]c(-c2cc3c(cccc3OC)n2CC)c1	1-ethyl-N-[3-(1-ethyl-4-methoxy-1H-indol-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide	1-ethyl-N-[3-(1-ethyl-4-methoxy-1H-indol-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide;AKOS021854114	378.180424	1.82243	both	mcescaf	pluskal_nencka_mce_5000_D3_id
XHZOMARNWAHTET-UHFFFAOYSA-N	XHZOMARNWAHTET	CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1	CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1	ethyl 5-({[(5-methyl-2-phenyl-1,3-dioxan-5-yl)carbonyl]amino}methyl)-2-furoate	ethyl 5-({[(5-methyl-2-phenyl-1,3-dioxan-5-yl)carbonyl]amino}methyl)-2-furoate;STK663762;AKOS003294420;ethyl 5-[[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)amino]methyl]furan-2-carboxylate;AO-080/42479261;ethyl 5-({[(5-methyl-2-phenyl-1,3-dioxan-5-yl)carbonyl]amino}methyl)furan-2-carboxylate;Row195648	373.152537	2.6602700000000006	positive	mcescaf	pluskal_nencka_mce_5000_D3_id
DXECZIOTCIBTEW-UHFFFAOYSA-N	DXECZIOTCIBTEW	CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21	CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21	1359864-67-7	1359864-67-7;1-Ethyl-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carbonitrile;1-Ethyl-6-fluoro-7-morpholin-4-yl-4-oxo-1,4-dihydro-quinoline-3-carbonitrile;AKOS040712800;Row73887	301.122655	1.90493	both	mcescaf	pluskal_nencka_mce_5000_D3_id
LTPGXAASPNLYQZ-UHFFFAOYSA-N	LTPGXAASPNLYQZ	Cc1c(Cl)cc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1	Cc1c(Cl)cc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1	7-(3-chloro-4-methylphenyl)-2-(tetrahydrofuran-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine	7-(3-chloro-4-methylphenyl)-2-(tetrahydrofuran-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine;848763-92-8;10-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;F3329-0196;STK943992;AKOS002321918;AKOS016322364;VU0611014-1;Row82951	354.099587	2.33446	positive	mcescaf	pluskal_nencka_mce_5000_D4_id
QYROKZXGCDNJES-UHFFFAOYSA-N	QYROKZXGCDNJES	Cc1cc(Cl)c(NC(=O)c2c(O)c3c(ccs3)n(C)c2=O)cc1	Cc1cc(Cl)c(NC(=O)c2c(O)c3c(ccs3)n(C)c2=O)cc1	1251622-51-1	1251622-51-1;N-(2-chloro-4-methylphenyl)-7-hydroxy-4-methyl-5-oxo-4H,5H-thieno[3,2-b]pyridine-6-carboxamide;N-(2-chloro-4-methylphenyl)-7-hydroxy-4-methyl-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-6-carboxamide;AKOS024443728;VU0625273-1;F3406-8932;N-(2-chloro-4-methylphenyl)-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxamide;Row72045	348.033541	3.038750000000001	both	mcescaf	pluskal_nencka_mce_5000_D4_id
MZDAQXSYVIPJJK-UHFFFAOYSA-N	MZDAQXSYVIPJJK	COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1	COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1	1351605-48-5	1351605-48-5;3-methoxy-1-methyl-N-(2-oxo-2-((pyridin-3-ylmethyl)amino)ethyl)-1H-pyrazole-4-carboxamide;2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)formamido]-N-[(pyridin-3-yl)methyl]acetamide;CHEMBL3439674;AKOS024528801;VU0529266-1;SR-01000926474;SR-01000926474-1;F5981-0069;3-methoxy-1-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrazole-4-carboxamide;Row83168	303.133139	-0.7019299999999982	both	mcescaf	pluskal_nencka_mce_5000_D4_id
HTZMETHWZMJZTG-UHFFFAOYSA-N	HTZMETHWZMJZTG	CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2	CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2	N-(1,3-benzothiazol-2-yl)-4-ethyl-5,6,7,8-tetrahydroquinazolin-2-amine	N-(1,3-benzothiazol-2-yl)-4-ethyl-5,6,7,8-tetrahydroquinazolin-2-amine;380491-63-4;N-(4-ethyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3-benzothiazol-2-amine;Oprea1_012553;Oprea1_617384;STK019166;AKOS001664366;EU-0079057;SR-01000498948;SR-01000498948-1;Z56833822;Row140959	310.125218	2.917330000000001	positive	mcescaf	pluskal_nencka_mce_5000_D4_id
HZYZTFIVAOLSNU-UHFFFAOYSA-N	HZYZTFIVAOLSNU	CC(C)c1cc(NC(=O)c2c(O)[nH]c3c(c4c(CCCCC4)s3)c2=O)ccc1	CC(C)c1cc(NC(=O)c2c(O)[nH]c3c(c4c(CCCCC4)s3)c2=O)ccc1	4-hydroxy-N~3~-(3-isopropylphenyl)-2-oxo-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-b]pyridine-3-carboxamide	4-hydroxy-N~3~-(3-isopropylphenyl)-2-oxo-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-b]pyridine-3-carboxamide	396.150764	4.349410000000002	missing	mcescaf	pluskal_nencka_mce_5000_D4_id
YFPWJEOWQLXZMR-UHFFFAOYSA-N	YFPWJEOWQLXZMR	CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1	CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1	AKOS040728765	AKOS040728765;F6783-8626;Row66634	399.207053	1.7056599999999993	both	mcescaf	pluskal_nencka_mce_5000_D4_id
AMNQPJQVCLJXQL-UHFFFAOYSA-N	AMNQPJQVCLJXQL	CCOc1c(O)c(C=Nc2cc3c(cc2)oc(=O)cc3)c(Br)cc1	CCOc1c(O)c(C=Nc2cc3c(cc2)oc(=O)cc3)c(Br)cc1	6-[(6-bromo-3-ethoxy-2-hydroxybenzylidene)amino]-2H-chromen-2-one	6-[(6-bromo-3-ethoxy-2-hydroxybenzylidene)amino]-2H-chromen-2-one;ZINC02067909;ZINC03971789;AG-690/36162020;6-[(6-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]chromen-2-one;Row130254	387.01062	3.5217300000000025	missing	mcescaf	pluskal_nencka_mce_5000_D4_id
KMPLOJPKAHHWNU-UHFFFAOYSA-N	KMPLOJPKAHHWNU	Cc1nn(-c2cc(N3CCN(c4nc5ccccc5c(C#N)c4)CC3)nc(C)n2)c(C)c1	Cc1nn(-c2cc(N3CCN(c4nc5ccccc5c(C#N)c4)CC3)nc(C)n2)c(C)c1	2415601-20-4	2415601-20-4;2-{4-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl}quinoline-4-carbonitrile;2-[4-[6-(3,5-Dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]quinoline-4-carbonitrile;AKOS040710293;Row102972	424.212393	1.7355499999999997	positive	mcescaf	pluskal_nencka_mce_5000_D4_id
ABNIDCXKNWWRAL-UHFFFAOYSA-N	ABNIDCXKNWWRAL	Cc1ccc(CN2CCc3c(C2)c(=O)n(CC(=O)NCc2c(F)cc(F)cc2)cn3)cc1	Cc1ccc(CN2CCc3c(C2)c(=O)n(CC(=O)NCc2c(F)cc(F)cc2)cn3)cc1	1251674-46-0	1251674-46-0;N-(2,4-difluorobenzyl)-2-(6-(4-methylbenzyl)-4-oxo-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3(4H)-yl)acetamide;N-[(2,4-difluorophenyl)methyl]-2-{6-[(4-methylphenyl)methyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-3-yl}acetamide;AKOS024484583;F3406-6011;N-[(2,4-difluorophenyl)methyl]-2-[6-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]acetamide;Row90897	438.186732	3.330960000000002	both	mcescaf	pluskal_nencka_mce_5000_D5_id
XHDFNMUXFMUHLW-UHFFFAOYSA-N	XHDFNMUXFMUHLW	CN(C)c1ccc(C=NCC23CC4CCC(CC(C4)C2)C3)cc1	CN(C)c1ccc(C=NCC23CC4CCC(CC(C4)C2)C3)cc1	N,N-dimethyl-4-{(E)-[(tricyclo[4.3.1.1~3,8~]undec-1-ylmethyl)imino]methyl}aniline	N,N-dimethyl-4-{(E)-[(tricyclo[4.3.1.1~3,8~]undec-1-ylmethyl)imino]methyl}aniline;AKOS001592551;AKOS021983790;EU-0067143;N,N-dimethyl-4-(1-tricyclo[4.3.1.13,8]undecanylmethyliminomethyl)aniline;N-[4-(dimethylamino)benzylidene]-N-(tricyclo[4.3.1.1~3,8~]undec-1-ylmethyl)amine;Row134451	310.240899	4.342680000000004	positive	mcescaf	pluskal_nencka_mce_5000_D5_id
URUNRBHEVKNYGV-UHFFFAOYSA-N	URUNRBHEVKNYGV	O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1cc(Cl)c(F)cc1	O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1cc(Cl)c(F)cc1	1251545-83-1	1251545-83-1;CHEMBL4542608;N-(3-chloro-4-fluorophenyl)-2-{8-[(3-fluorophenyl)sulfanyl]-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl}acetamide;N-(3-chloro-4-fluorophenyl)-2-(8-((3-fluorophenyl)thio)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2(3H)-yl)acetamide;N-(3-chloro-4-fluorophenyl)-2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide;AKOS021967058;VU0623258-1;F3406-5297;Row94207	447.03683	3.701550000000002	negative	mcescaf	pluskal_nencka_mce_5000_D5_id
LNLBHAFHMJADFL-UHFFFAOYSA-N	LNLBHAFHMJADFL	CCCN(C(=O)CC)c1nc(-c2cc(Br)ccc2)cs1	CCCN(C(=O)CC)c1nc(-c2cc(Br)ccc2)cs1	N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-N-propylpropanamide	N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-N-propylpropanamide;AKOS001796920	352.024496	3.9649700000000014	positive	mcescaf	pluskal_nencka_mce_5000_D5_id
LNSGTPQOFPUONJ-UHFFFAOYSA-N	LNSGTPQOFPUONJ	Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	1396798-46-1	1396798-46-1;N-(2-hydroxy-2-(1-methyl-1H-pyrrol-2-yl)ethyl)-4-(trifluoromethoxy)benzenesulfonamide;N-[2-hydroxy-2-(1-methyl-1H-pyrrol-2-yl)ethyl]-4-(trifluoromethoxy)benzene-1-sulfonamide;AKOS024523427;VU0524698-1;F5857-1009;N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide;Row74419	364.070463	1.3104699999999998	both	mcescaf	pluskal_nencka_mce_5000_D5_id
JQYKLQPYSFFNCQ-UHFFFAOYSA-N	JQYKLQPYSFFNCQ	O=C1OC2(CCCN(C(=O)CSc3ccc(F)cc3)C2)c2ccccc12	O=C1OC2(CCCN(C(=O)CSc3ccc(F)cc3)C2)c2ccccc12	1705308-97-9	1705308-97-9;1'-(2-((4-fluorophenyl)thio)acetyl)-3H-spiro[isobenzofuran-1,3'-piperidin]-3-one;1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one;1'-{2-[(4-fluorophenyl)sulfanyl]acetyl}-3H-spiro[2-benzofuran-1,3'-piperidine]-3-one;AKOS025091943;F6443-5036;Row88159	371.099143	3.388670000000002	positive	mcescaf	pluskal_nencka_mce_5000_D5_id
GVGXYGCDBNOPJZ-SRZZPIQSSA-N	GVGXYGCDBNOPJZ	CC(Nc1ccc(Br)cc1)C(=O)NN=Cc1c[nH]c2ccccc12	CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12	2-(4-bromoanilino)-N'-(1H-indol-3-ylmethylene)propanohydrazide	2-(4-bromoanilino)-N'-(1H-indol-3-ylmethylene)propanohydrazide;STL171445;AKOS001627542;AKOS021992714;AK-968/37032046;2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide;2-[(4-BROMOPHENYL)AMINO]-N'-[(E)-(1H-INDOL-3-YL)METHYLIDENE]PROPANEHYDRAZIDE;2-[(4-bromophenyl)amino]-N'-[(E)-1H-indol-3-ylmethylidene]propanehydrazide (non-preferred name);Row156705	384.058573	3.017360000000001	both	mcescaf	pluskal_nencka_mce_5000_D5_id
FLNIBJZPLZMIGF-UHFFFAOYSA-N	FLNIBJZPLZMIGF	Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O	Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O	1797621-54-5	1797621-54-5;N-[2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]-4-(1H-pyrrol-1-yl)benzamide;N-(2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)phenyl)-4-(1H-pyrrol-1-yl)benzamide;F6424-0720;AKOS024557453;N-[2-(1-Methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrol-1-ylbenzamide;Row92555	370.142976	3.3848400000000023	both	mcescaf	pluskal_nencka_mce_5000_D5_id
CRWCVOFRPAMKPI-REZTVBANSA-N	CRWCVOFRPAMKPI	CC(C)NCC(=O)NN=Cc1ccc(OC2CSC2)cc1	CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1	2-(isopropylamino)-N'-[4-(3-thietanyloxy)benzylidene]acetohydrazide	2-(isopropylamino)-N'-[4-(3-thietanyloxy)benzylidene]acetohydrazide;AG-690/11152448;2-(propan-2-ylamino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide;Row124306	307.135448	1.1117800000000002	both	mcescaf	pluskal_nencka_mce_5000_D6_id
FVZADXISYLXHTO-UHFFFAOYSA-N	FVZADXISYLXHTO	O=C(Nc1c(CN2CCN(C(=O)c3ccco3)CC2)c2c(CCCC2)s1)c1ccccc1F	O=C(Nc1c(CN2CCN(C(=O)c3ccco3)CC2)c2c(CCCC2)s1)c1ccccc1F	671201-01-7	671201-01-7;CHEMBL4569672;2-FLUORO-N-(3-{[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]METHYL}-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL)BENZAMIDE;2-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide;AKOS000812798;VU0618241-1;F3394-0820;Z275023478;2-fluoro-N-(3-((4-(furan-2-carbonyl)piperazin-1-yl)methyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)benzamide;Row92504	467.167891	3.9151400000000014	both	mcescaf	pluskal_nencka_mce_5000_D6_id
RBIZXZBBRDANQK-UHFFFAOYSA-N	RBIZXZBBRDANQK	Clc1cc2c(cc1)oc(Cc1nc3c(ccc(Cl)c3)o1)n2	Clc1cc2c(cc1)oc(Cc1nc3c(ccc(Cl)c3)o1)n2	5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole	5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole;SCHEMBL11336728;AKOS025124116;AE-641/41272699;Row107510	317.996283	3.9003400000000017	both	mcescaf	pluskal_nencka_mce_5000_D6_id
KSXLHOFDCDKQLH-UHFFFAOYSA-N	KSXLHOFDCDKQLH	CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1	CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1	139481-44-0	139481-44-0;Methyl 1-((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate;Methyl 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate;methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;Methyl 1-[(2'-Cyanobiphenyl-4-yl)methyl]-2-ethoxybenzimidazole-7-carboxylate;1-[(2'-Cyano-1,1'-biphenyl-4-yl)methyl]-2-ethoxy-d5-7-benzimidazolecarboxylicAcidMethylEster;Methyl 1-((2'-cyanobiphenyl-4-yl)methyl)-2-ethoxy-1H-benzimidazole-7-carboxylate;methyl 1-((2'-cyanobiphenyl-4-yl)methyl]-2-ethoxybenzimidazole-7-carboxylate;Methyl 1-[(2'-cyanobiphenyl-4-yl]methyl]-2-ethoxybenzimidazole-7-carboxylate;C25H21N3O3;Methyl 1-[(2'-Cyano-[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate;EC 604-137-2;1-[(2'-Cyano-1,1'-biphenyl-4-yl)methyl]-2-ethoxy-7-benzimidazolecarboxylic Acid Methyl Ester;SCHEMBL3976108;DTXSID80576394;KSXLHOFDCDKQLH-UHFFFAOYSA-N;BCP22836;CX1031;MFCD09031384;AKOS015896142;AC-7777;3-(2'-Cyano-biphenyl-4-ylmethyl)-2-ethoxy-3H-benzoimidazole-4-carboxylic acid methyl ester;Methyl 1-((2'-cyanobiphenyl-4-yl) methyl)-2-ethoxy-1H-benzimidazole-7-carboxylate;methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxy-benzimidazole-4-carboxylate;1H-Benzimidazole-7-carboxylic acid, 1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-, methyl ester;1H-Benzimidazole-7-carboxylicacid, 1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-methylester;DS-18467;AM20120674;CS-0151435;FT-0659426;M3197;A807544;methyl 1-(2'-cyanobiphenyl-4-yl)methyl-2-ethoxybenzimidazole-7-carboxylate;1-[[2'-cyano-biphenyl-4-yl] methyl]-2-ethoxy-1h-benzimidazole-7-carboxylate methyl ester;3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxy-4-benzimidazolecarboxylic acid methyl ester;Methyl 1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate;methyl 1-[(2'-cyanobiphenyl-4-yl)-methyl]-2-ethoxybenzimidazole-7-carboxylate;Methyl 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-benzimidazole-7-carboxylate;Methyl 1[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-benzimidazole-7-carboxylate;Methyl-1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate;1H-Benzimidazole-7-carboxylicacid,1-[(2 inverted exclamation mark -cyano[1,1 inverted exclamation mark -biphenyl]-4-yl)methyl]-2-ethoxy-,methyl ester;methyl 1-({2'-cyano-[1,1'-biphenyl]-4-yl}methyl)-2-ethoxy-1H-1,3-benzodiazole-7-carboxylate;Methyl1-((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate	411.158292	3.373600000000001	positive	mcescaf	pluskal_nencka_mce_5000_D6_id
HDRHWJNMPISPPJ-UHFFFAOYSA-N	HDRHWJNMPISPPJ	Cc1ccc(C(O)(CCC(=O)NNc2ccccc2)c2ccc(C)cc2)cc1	Cc1ccc(C(O)(CCC(=O)NNc2ccccc2)c2ccc(C)cc2)cc1	4-hydroxy-4,4-bis(4-methylphenyl)-N'-phenylbutanehydrazide	4-hydroxy-4,4-bis(4-methylphenyl)-N'-phenylbutanehydrazide;6127-31-7;4-hydroxy-4,4-bis(4-methylphenyl)-N//'-phenylbutanehydrazide;HDRHWJNMPISPPJ-UHFFFAOYSA-N;DTXSID40344899;4-Hydroxy-4,4-di-p-tolyl-butyric acid N'-phenyl-hydrazide;4-Hydroxy-4,4-bis(4-methylphenyl)-N'-phenylbutanohydrazide #;Row125093	374.199428	3.863390000000003	missing	mcescaf	pluskal_nencka_mce_5000_D6_id
YHJCVNDRHXWDDB-UHFFFAOYSA-N	YHJCVNDRHXWDDB	COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1	COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1	2-[1-(4-methoxyphenyl)-5-oxo-3-(4-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(3-methylphenyl)acetamide	2-[1-(4-methoxyphenyl)-5-oxo-3-(4-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(3-methylphenyl)acetamide;CHEMBL4278849;STK961587;AKOS003796225;2-[1-(4-methoxyphenyl)-5-oxo-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(3-methylphenyl)acetamide;AK-968/41025147;2-[1-(4-METHOXYPHENYL)-5-OXO-3-(4-PYRIDYLMETHYL)-2-THIOXO-4-IMIDAZOLIDINYL]-N~1~-(3-METHYLPHENYL)ACETAMIDE;2-[1-(4-methoxyphenyl)-5-oxo-3-(pyridin-4-ylmethyl)-2-thioxoimidazolidin-4-yl]-N-(3-methylphenyl)acetamide;Row160833	460.156912	2.59667	both	mcescaf	pluskal_nencka_mce_5000_D6_id
SLMWVFCNXTYGHR-UHFFFAOYSA-N	SLMWVFCNXTYGHR	COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1	COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1	2-{[2-hydroxy-2-(4-methoxyphenyl)-1-methylethyl]amino}-1-(4-methoxyphenyl)-1-propanol	2-{[2-hydroxy-2-(4-methoxyphenyl)-1-methylethyl]amino}-1-(4-methoxyphenyl)-1-propanol;AK-823/41252458;MLS001178874;CHEMBL1864093;HMS2788M07;2-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]-1-(4-methoxyphenyl)propan-1-ol;SMR000476576;Row144154	345.194008	1.80316	positive	mcescaf	pluskal_nencka_mce_5000_D6_id
GZUVIYUJSHFNHH-UHFFFAOYSA-N	GZUVIYUJSHFNHH	O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccccc1I	O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccccc1I	N-(2-iodophenyl)-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide	N-(2-iodophenyl)-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide;N-(2-iodophenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide;AKOS000447379;AP-970/42155747;Row225205	420.033476	2.810480000000001	positive	mcescaf	pluskal_nencka_mce_5000_D6_id
AQJIKFJUNWNHEU-UHFFFAOYSA-N	AQJIKFJUNWNHEU	O=C(Cc1cc(=O)nc(SCc2ccc(F)cc2)[nH]1)NCC1CCCCC1	O=C(Cc1cc(=O)nc(SCc2ccc(F)cc2)[nH]1)NCC1CCCCC1	1040646-13-6	1040646-13-6;Row72127	389.157326	4.122760000000002	both	mcescaf	pluskal_nencka_mce_5000_D7_id
HCCQCYFDTNBIHH-UHFFFAOYSA-N	HCCQCYFDTNBIHH	Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12	Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12	3-methyl-6-[1-(2-pyridinyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	3-methyl-6-[1-(2-pyridinyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;CHEMBL4933238;AP-501/43301394;3-methyl-6-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row219482	351.051399	1.8670599999999995	positive	mcescaf	pluskal_nencka_mce_5000_D7_id
JYLAZDLBJKSPAD-UHFFFAOYSA-N	JYLAZDLBJKSPAD	O=C(Cn1nc2CSCc2c1NC(=O)CC1CCCCC1)NCC1CCCO1	O=C(Cn1nc2CSCc2c1NC(=O)CC1CCCCC1)NCC1CCCO1	1105250-32-5	1105250-32-5;2-[3-(2-cyclohexylacetamido)-2H,4H,6H-thieno[3,4-c]pyrazol-2-yl]-N-[(oxolan-2-yl)methyl]acetamide;2-cyclohexyl-N-(2-(2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide;AKOS024510428;VU0644671-1;F5486-0389;2-cyclohexyl-N-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;Row72930	406.203862	2.34397	both	mcescaf	pluskal_nencka_mce_5000_D7_id
XPSFCWFFTFNUSJ-UHFFFAOYSA-N	XPSFCWFFTFNUSJ	Cc1c(I)c(-c2ncncc2)c(C)s1	Cc1c(I)c(-c2ncncc2)c(C)s1	4-(4-iodo-2,5-dimethyl-3-thienyl)pyrimidine	4-(4-iodo-2,5-dimethyl-3-thienyl)pyrimidine;4-(4-iodo-2,5-dimethylthiophen-3-yl)pyrimidine;AI-942/13331341;Row139692	315.953117	2.937100000000001	positive	mcescaf	pluskal_nencka_mce_5000_D7_id
KUUDNCYIHVAULD-UHFFFAOYSA-N	KUUDNCYIHVAULD	O=C(CSc1ccc(F)cc1)NCC(O)c1cscc1	O=C(CSc1ccc(F)cc1)NCC(O)c1cscc1	1251573-28-0	1251573-28-0;2-((4-fluorophenyl)thio)-N-(2-hydroxy-2-(thiophen-3-yl)ethyl)acetamide;2-[(4-fluorophenyl)sulfanyl]-N-[2-hydroxy-2-(thiophen-3-yl)ethyl]acetamide;AKOS024523494;VU0524751-1;F5857-1231;2-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide;Row82462	311.044999	2.66638	both	mcescaf	pluskal_nencka_mce_5000_D7_id
JJUIOZLROZXLJG-UHFFFAOYSA-N	JJUIOZLROZXLJG	COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC	COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC	2-[(2,3-dimethoxybenzylidene)amino]-N-(1,3-thiazol-2-yl)benzamide	2-[(2,3-dimethoxybenzylidene)amino]-N-(1,3-thiazol-2-yl)benzamide;SMR000162842;Oprea1_752925;MLS000543640;CHEMBL3209164;HMS2303C05;AKOS003681207;AE-848/11244297;2-[(2,3-dimethoxyphenyl)methylideneamino]-N-(1,3-thiazol-2-yl)benzamide;2-{[(2,3-DIMETHOXYPHENYL)METHYLENE]AMINO}-N~1~-(1,3-THIAZOL-2-YL)BENZAMIDE;Row107971	367.099062	2.3677400000000004	positive	mcescaf	pluskal_nencka_mce_5000_D7_id
GFNXUDUFHDXOFM-UHFFFAOYSA-N	GFNXUDUFHDXOFM	CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O	CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O	1797259-74-5	1797259-74-5;4-ethyl-1-(2-methoxyethyl)-3-(1-(4-methyl-2-(1H-pyrrol-1-yl)thiazole-5-carbonyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one;4-ethyl-1-(2-methoxyethyl)-3-{1-[4-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one;AKOS024543312;F6245-3842;4-ethyl-2-(2-methoxyethyl)-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one;Row71369	444.19436	2.832270000000001	both	mcescaf	pluskal_nencka_mce_5000_D7_id
GRINSWJZUSHGGA-UHFFFAOYSA-N	GRINSWJZUSHGGA	CCOC(=O)c1c2nc(Sc3nc4ccccc4[nH]3)c3ccccc3n2nn1	CCOC(=O)c1c2nc(Sc3nc4ccccc4[nH]3)c3ccccc3n2nn1	ethyl 5-(1H-benzimidazol-2-ylsulfanyl)[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate	ethyl 5-(1H-benzimidazol-2-ylsulfanyl)[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate;HMS1664K22;CCG-52255;ethyl 5-(1H-benzimidazol-2-ylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate;AO-476/43380355;SR-01000641500;SR-01000641500-1;SR-01000641500-2;Row204471	390.089895	2.13992	both	mcescaf	pluskal_nencka_mce_5000_D7_id
UULVWARUZBRKLD-UHFFFAOYSA-N	UULVWARUZBRKLD	Cc1c(C)c(N2CCN(c3c4cn[nH]c4ncn3)CC2)ncn1	Cc1c(C)c(N2CCN(c3c4cn[nH]c4ncn3)CC2)ncn1	2380174-98-9	2380174-98-9;4,5-dimethyl-6-(4-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyrimidine;AKOS040718802;4-[4-(5,6-Dimethylpyrimidin-4-yl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;Row67570	310.165443	-0.2127199999999993	positive	mcescaf	pluskal_nencka_mce_5000_D8_id
PJKLDTICYGRRND-UHFFFAOYSA-N	PJKLDTICYGRRND	N#Cc1c(OC2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)nccc1	N#Cc1c(OC2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)nccc1	1797959-00-2	1797959-00-2;2-((1-(4-phenyltetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)oxy)nicotinonitrile;2-{[1-(4-PHENYLOXANE-4-CARBONYL)PIPERIDIN-4-YL]OXY}PYRIDINE-3-CARBONITRILE;AKOS024550207;F6359-1850;2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]oxypyridine-3-carbonitrile;Row68633	391.189592	2.499650000000001	positive	mcescaf	pluskal_nencka_mce_5000_D8_id
DEZFKULOSALXLJ-UHFFFAOYSA-N	DEZFKULOSALXLJ	Cc1cc(=O)oc2c(C)c3c(cc12)c(C)c(C(=O)c1ccccc1)o3	Cc1cc(=O)oc2c(C)c3c(cc12)c(C)c(C(=O)c1ccccc1)o3	2-benzoyl-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one	2-benzoyl-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one;2-benzoyl-3,5,9-trimethylfuro[3,2-g]chromen-7-one;ChemDiv1_025848;Oprea1_140999;MLS000545663;HMS660G20;STK376932;AKOS001491107;SMR000163365;AG-205/37245053;SR-01000523618;SR-01000523618-1;3,5,9-trimethyl-2-(phenylcarbonyl)-7H-furo[3,2-g]chromen-7-one;Row118489	332.104859	4.464960000000004	missing	mcescaf	pluskal_nencka_mce_5000_D8_id
GYRKGFXISUTHLH-UHFFFAOYSA-N	GYRKGFXISUTHLH	CCc1cnc(OC2CCN(Cc3ncnn3C)CC2)nc1	CCc1cnc(OC2CCN(Cc3ncnn3C)CC2)nc1	2380173-34-0	2380173-34-0;5-ethyl-2-({1-[(1-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}oxy)pyrimidine;AKOS040717498;5-Ethyl-2-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypyrimidine;Row58960	302.185509	0.6390699999999998	positive	mcescaf	pluskal_nencka_mce_5000_D8_id
ZTIUUDVUGLHOCM-UHFFFAOYSA-O	ZTIUUDVUGLHOCM	CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3c(C)ccc(C)c3)C(=O)N(C)C1=N2	CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3c(C)ccc(C)c3)C(=O)N(C)C1=N2	7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-5,7,9-trihydro-1H,4H-1,2,4-tria zino[4,3-h]purine-6,8-dione	7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-5,7,9-trihydro-1H,4H-1,2,4-tria zino[4,3-h]purine-6,8-dione;919006-72-7;Row74070	367.1877	1.0501099999999994	positive	mcescaf	pluskal_nencka_mce_5000_D8_id
NTGGFYHYQNSRQJ-UHFFFAOYSA-N	NTGGFYHYQNSRQJ	CCC(=O)N1c2c(cc(Br)cc2)-c2c(nc(SC)nn2)OC1c1cscc1	CCC(=O)N1c2c(cc(Br)cc2)-c2c(nc(SC)nn2)OC1c1cscc1	10-bromo-7-propionyl-6-(3-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl methyl sulfide	10-bromo-7-propionyl-6-(3-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl methyl sulfide;STK509468;AKOS000357490;AKOS025244898;1-(10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one;AN-655/42058354;1-[10-bromo-3-(methylsulfanyl)-6-(thiophen-3-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one;Row188208	461.98198	3.532940000000002	both	mcescaf	pluskal_nencka_mce_5000_D8_id
DJBBFUMEVKZNCZ-UHFFFAOYSA-N	DJBBFUMEVKZNCZ	Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1oc(C(C)(C)C)cn12	Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1oc(C(C)(C)C)cn12	899948-20-0	899948-20-0;3-(4-bromobenzyl)-7-(tert-butyl)-1-methyloxazolo[2,3-f]purine-2,4(1H,3H)-dione;AKOS001368028;UPCMLD0ENAT5807185:001;SR-01000915252;SR-01000915252-1;F2705-0281;Z237526976;2-[(4-bromophenyl)methyl]-7-tert-butyl-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione;Row89119	430.064053	4.096930000000004	missing	mcescaf	pluskal_nencka_mce_5000_D8_id
RZAZLALCJQVAPC-UHFFFAOYSA-N	RZAZLALCJQVAPC	COc1cccc(CNCc2ccco2)c1OCC(=O)NC(C)(C)C	COc1cccc(CNCc2ccco2)c1OCC(=O)NC(C)(C)C	N-tert-butyl-2-(2-{[(furan-2-ylmethyl)amino]methyl}-6-methoxyphenoxy)acetamide	N-tert-butyl-2-(2-{[(furan-2-ylmethyl)amino]methyl}-6-methoxyphenoxy)acetamide;STK293474;AKOS000752783;N-tert-butyl-2-[2-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]acetamide;AN-465/43369559;N-(tert-butyl)-2-(2-{[(2-furylmethyl)amino]methyl}-6-methoxyphenoxy)acetamide;Row180929	346.189257	1.83726	positive	mcescaf	pluskal_nencka_mce_5000_D8_id
UHWSTGLXDGMWQW-UHFFFAOYSA-N	UHWSTGLXDGMWQW	CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1	CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1	2415571-19-4	2415571-19-4;N-{[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl}-2-[4-(propane-2-sulfonyl)phenyl]acetamide;AKOS040697822;N-[[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide;Row70534	434.17879	1.82977	both	mcescaf	pluskal_nencka_mce_5000_D9_id
WXTNWRRZZHTAIL-UHFFFAOYSA-N	WXTNWRRZZHTAIL	Cc1c(-c2nc3c(ccc(Cl)c3)o2)cccc1NC(=O)Cn1cnc2c1n(C)c(=O)n(C)c2=O	Cc1c(-c2nc3c(ccc(Cl)c3)o2)cccc1NC(=O)Cn1cnc2c1n(C)c(=O)n(C)c2=O	N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-9H-purin-9-yl)acetamide	N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-9H-purin-9-yl)acetamide;N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide;AN-465/41992593;Row178246	478.115631	2.9700200000000008	both	mcescaf	pluskal_nencka_mce_5000_D9_id
QRFYTBUELIPZDN-UHFFFAOYSA-N	QRFYTBUELIPZDN	O=C1CCC(=O)N1c1ccc(-c2nc3c(c(-c4ccc(Br)cc4)cs3)c(=O)o2)cc1	O=C1CCC(=O)N1c1ccc(-c2nc3c(c(-c4ccc(Br)cc4)cs3)c(=O)o2)cc1	1-[4-[5-(4-bromophenyl)-4-oxothieno[2,3-d][1,3]oxazin-2-yl]phenyl]pyrrolidine-2,5-dione	1-[4-[5-(4-bromophenyl)-4-oxothieno[2,3-d][1,3]oxazin-2-yl]phenyl]pyrrolidine-2,5-dione;1-{4-[5-(4-bromophenyl)-4-oxo-4H-thieno[2,3-d][1,3]oxazin-2-yl]phenyl}-2,5-pyrrolidinedione;327086-18-0;AKOS001016804;AE-848/12505088;Z56790930;Row108192	479.97794	4.330220000000002	missing	mcescaf	pluskal_nencka_mce_5000_D9_id
QZJATGWZKQNJSF-UHFFFAOYSA-N	QZJATGWZKQNJSF	CC(C)(C)C1CCc2c(C1)sc1c2c(=O)[nH]c(CCC(=O)N2CCC(C(N)=O)CC2)n1	CC(C)(C)C1CCc2c(C1)sc1c2c(=O)[nH]c(CCC(=O)N2CCC(C(N)=O)CC2)n1	HMS3481B04	HMS3481B04;AKOS004949858;CCG-175399;VU0616218-1;F3382-7516;1-(3-(7-(tert-butyl)-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoyl)piperidine-4-carboxamide;1-{3-[7-(TERT-BUTYL)-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL]PROPANOYL}-4-PIPERIDINECARBOXAMIDE	444.219512	3.0994400000000013	both	mcescaf	pluskal_nencka_mce_5000_D9_id
CLSWALKOZRKMDZ-UHFFFAOYSA-N	CLSWALKOZRKMDZ	COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1	COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1	1212193-39-9	1212193-39-9;Row77694;N-(2-methoxyphenyl)-5-methyl-7-(thiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide;N-(2-METHOXYPHENYL)-5-METHYL-7-(THIOPHEN-2-YL)-4H,5H,6H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-6-CARBOXAMIDE;AKOS024495664;VU0633878-1;SR-01000920684;SR-01000920684-1;F5082-0219;N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide	369.125946	1.7615699999999996	positive	mcescaf	pluskal_nencka_mce_5000_D9_id
PEYXRAUGEZSIHX-UHFFFAOYSA-N	PEYXRAUGEZSIHX	O=C1CSC(c2cccs2)N1c1ccc(C(F)(F)F)cc1	O=C1CSC(c2cccs2)N1c1ccc(C(F)(F)F)cc1	2-(2-thienyl)-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one	2-(2-thienyl)-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one;AR-685/43307742;2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one;Row233228	329.015591	4.055470000000002	missing	mcescaf	pluskal_nencka_mce_5000_D9_id
VNENZNYURNYZLY-UHFFFAOYSA-N	VNENZNYURNYZLY	CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)C(C)Oc3ccccc3)scc12	CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)C(C)Oc3ccccc3)scc12	851949-68-3	851949-68-3;ethyl 3-(4-fluorophenyl)-4-oxo-5-(2-phenoxypropanamido)-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate;ethyl 3-(4-fluorophenyl)-4-oxo-5-(2-phenoxypropanamido)-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate;AKOS024590231;ethyl 3-(4-fluorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate;AB00670396-01;F0641-0346;Row103414	481.11077	3.552730000000002	missing	mcescaf	pluskal_nencka_mce_5000_D9_id
PVWUBOJDSAGOTL-UHFFFAOYSA-N	PVWUBOJDSAGOTL	N#Cc1cc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)ncc1	N#Cc1cc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)ncc1	2034560-41-1	2034560-41-1;3-((4-cyanopyridin-2-yl)oxy)-N-(4-(trifluoromethyl)phenyl)piperidine-1-carboxamide;3-(4-cyanopyridin-2-yl)oxy-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;3-[(4-cyanopyridin-2-yl)oxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;AKOS032457896;F6480-0434;Row73357	390.13036	3.094940000000001	both	mcescaf	pluskal_nencka_mce_5000_D9_id
NZVUPBACKUBKKL-UHFFFAOYSA-N	NZVUPBACKUBKKL	CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)C1	CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)C1	1024041-44-8	1024041-44-8;5-{[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-2-(propan-2-yl)-2H,3H-imidazo[1,2-c]quinazolin-3-one;AKOS002081984;AKOS021602625;5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-3-one;SR-01000556359;SR-01000556359-1;F0920-6608;5-{[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]thio}-2-isopropylimidazo[1,2-c]quinazolin-3(2H)-one;Row72588	412.193297	3.103480000000002	both	mcescaf	pluskal_nencka_mce_5000_D10_id
XHKJZWMCQDQXPA-UHFFFAOYSA-N	XHKJZWMCQDQXPA	CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23	CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23	ethyl 5-butyl-7-(methylsulfanyl)-4,5-dihydro-3H-1-thia-3,5,6,8-tetraazaacenaphthylene-2-carboxylate	ethyl 5-butyl-7-(methylsulfanyl)-4,5-dihydro-3H-1-thia-3,5,6,8-tetraazaacenaphthylene-2-carboxylate;AN-153/12400018;ethyl 5-butyl-7-methylthio-3,4-dihydro-5h-1-thia-3,5,6,8-tetraazaacenaphthylen-2-carboxylate;ethyl 7-butyl-10-methylsulfanyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate;Row165805	352.102768	2.22704	both	mcescaf	pluskal_nencka_mce_5000_D10_id
DCQUDTJJTJTVFD-UHFFFAOYSA-N	DCQUDTJJTJTVFD	NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1	NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1	1206995-85-8	1206995-85-8;1-(1-(4-fluorophenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperidine-4-carboxamide;1-[1-(4-fluorophenyl)-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide;1-[1-(4-fluorophenyl)-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide;STL485847;AKOS024255163;CCG-309458;F2090-1833;Row79169	425.197551	0.1132500000000011	both	mcescaf	pluskal_nencka_mce_5000_D10_id
SVTPXVXFTKTVOC-UHFFFAOYSA-N	SVTPXVXFTKTVOC	Brc1cc2cnc(N3CC(COc4cnccc4)C3)nc2cc1	Brc1cc2cnc(N3CC(COc4cnccc4)C3)nc2cc1	6-bromo-2-{3-[(pyridin-3-yloxy)methyl]azetidin-1-yl}quinazoline	6-bromo-2-{3-[(pyridin-3-yloxy)methyl]azetidin-1-yl}quinazoline;2640970-50-7;AKOS040723163;F6748-5404;Row100931	370.042923	2.03106	positive	mcescaf	pluskal_nencka_mce_5000_D10_id
ODFGILQSJSICTC-UHFFFAOYSA-N	ODFGILQSJSICTC	Cc1c(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)ccc(I)c1	Cc1c(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)ccc(I)c1	phenyl 4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate	phenyl 4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate;ZINC00714390;ChemDiv1_027280;Oprea1_572191;HMS664H22;STL575482;ZINC00714393;ZINC00714394;AKOS037628228;AG-205/37007043;SR-01000517365;SR-01000517365-1;phenyl 4-hydroxy-2-[(4-iodo-2-methylanilino)carbonyl]-1-pyrrolidinecarboxylate;Row117893	466.038955	2.27459	both	mcescaf	pluskal_nencka_mce_5000_D10_id
KWSPOTUJWBZETP-UHFFFAOYSA-N	KWSPOTUJWBZETP	CC(C)(C)c1nn2c(C3CCN(c4c(C(F)(F)F)cccn4)CC3)nnc2cc1	CC(C)(C)c1nn2c(C3CCN(c4c(C(F)(F)F)cccn4)CC3)nnc2cc1	2-(4-{6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}piperidin-1-yl)-3-(trifluoromethyl)pyridine	2-(4-{6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}piperidin-1-yl)-3-(trifluoromethyl)pyridine;2198023-33-3;AKOS032898388;F6603-0563;Row66997	404.193629	3.460650000000002	positive	mcescaf	pluskal_nencka_mce_5000_D10_id
WOSGQHBCJYOJEZ-UHFFFAOYSA-N	WOSGQHBCJYOJEZ	Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccco2)c1=O	Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccco2)c1=O	1421482-03-2	1421482-03-2;N-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)furan-2-carboxamide;N-{2-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}furan-2-carboxamide;AKOS024543498;VU0540505-1;F6245-5840;N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]furan-2-carboxamide;Row62237	304.078325	1.4140699999999995	positive	mcescaf	pluskal_nencka_mce_5000_D10_id
WXWPSJSWPSNOHC-UHFFFAOYSA-N	WXWPSJSWPSNOHC	CC1(C)OC2OC(C(=O)NNC(=O)COc3c(Cl)cc(Cl)cc3)C3OC(C)(C)OC3C2O1	CC1(C)OC2OC(C(=O)NNC(=O)COc3c(Cl)cc(Cl)cc3)C3OC(C)(C)OC3C2O1	N'-[(2,4-dichlorophenoxy)acetyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carbohydrazide	N'-[(2,4-dichlorophenoxy)acetyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carbohydrazide;N'-[2-(2,4-dichlorophenoxy)acetyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide;Row108970	490.090971	1.45369	both	mcescaf	pluskal_nencka_mce_5000_D10_id
NDMXAKIPAWWRRZ-UHFFFAOYSA-N	NDMXAKIPAWWRRZ	CCOc1ccccc1N1CCN(c2ncncc2-c2nc(-c3cccs3)no2)CC1	CCOc1ccccc1N1CCN(c2ncncc2-c2nc(-c3cccs3)no2)CC1	2034243-91-7	2034243-91-7;5-(4-(4-(2-ethoxyphenyl)piperazin-1-yl)pyrimidin-5-yl)-3-(thiophen-2-yl)-1,2,4-oxadiazole;4-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidine;AKOS026687503;F6240-7533;5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]-3-thiophen-2-yl-1,2,4-oxadiazole;Row85137	434.152495	1.99673	positive	mcescaf	pluskal_nencka_mce_5000_D11_id
CQIRJHZJYLTRMU-UHFFFAOYSA-N	CQIRJHZJYLTRMU	O=S(=O)(NCCc1ccc(-c2cccs2)s1)C1CC1	O=S(=O)(NCCc1ccc(-c2cccs2)s1)C1CC1	N-(2-{[2,2'-bithiophene]-5-yl}ethyl)cyclopropanesulfonamide	N-(2-{[2,2'-bithiophene]-5-yl}ethyl)cyclopropanesulfonamide;2640822-05-3;AKOS040700567;F6520-0239;Row98773	313.026492	2.666170000000001	missing	mcescaf	pluskal_nencka_mce_5000_D11_id
AHVXEXDRYIGQKJ-UHFFFAOYSA-N	AHVXEXDRYIGQKJ	Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1	Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1	1396680-75-3	1396680-75-3;1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-[(2-methylphenyl)acetyl]piperazine;1-{4-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-2-(2-methylphenyl)ethan-1-one;MFCD22619485;AKOS024542012;VU0539371-1;F6240-3406;1-(4-((4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl)piperazin-1-yl)-2-(o-tolyl)ethanone;1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;Row70089	381.252861	2.814490000000001	positive	mcescaf	pluskal_nencka_mce_5000_D11_id
HSOVSLGHXBWSIK-UHFFFAOYSA-N	HSOVSLGHXBWSIK	CS(=O)(=O)c1cc2c(cc1)n1cc(-c3ccc(Cl)cc3)nc1s2	CS(=O)(=O)c1cc2c(cc1)n1cc(-c3ccc(Cl)cc3)nc1s2	2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-7-yl methyl sulfone	2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-7-yl methyl sulfone;SCHEMBL24106018;2-(4-chlorophenyl)-6-methylsulfonylimidazo[2,1-b][1,3]benzothiazole;AKOS003007068;AI-204/42785475;Row139487	361.995047	3.142240000000002	positive	mcescaf	pluskal_nencka_mce_5000_D11_id
TUBMBDHHDVCASO-UHFFFAOYSA-N	TUBMBDHHDVCASO	COCC(=O)N1CCN(C(=O)c2nn3CCCCc3c2)CC1	COCC(=O)N1CCN(C(=O)c2nn3CCCCc3c2)CC1	2034263-22-2	2034263-22-2;2-methoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-2-carbonyl}piperazin-1-yl)ethan-1-one;2-methoxy-1-(4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl)ethanone;2-methoxy-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]ethanone;AKOS025323010;F6513-1132;Row60995	306.169191	0.0407800000000004	positive	mcescaf	pluskal_nencka_mce_5000_D11_id
OXJTVPMAMRSGNT-UHFFFAOYSA-N	OXJTVPMAMRSGNT	Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1	Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1	2252403-82-8	2252403-82-8;7-chloro-6-fluoro-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione;7-Chloro-6-fluoro-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione;MFCD32068506;7-chloro-6-fluoro-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido[2,3-d]pyrimidine-2,4-dione;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-ylpyridin-3-yl)pyrido[2,3-d]pyrimidine-2,4-dione;(1R)-7-Chloro-6-fluoro-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione;SCHEMBL20560775;SCHEMBL22724637;EX-A5103;SB73776;AC-37167;BS-47822;SY261843;CS-0102389;CS-0376788;D85653;7-chloro-6-fluoro- 1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione	348.078932	3.765250000000002	both	mcescaf	pluskal_nencka_mce_5000_D11_id
VUZAXAFRWFRWPD-UHFFFAOYSA-N	VUZAXAFRWFRWPD	O=C(CNC(=O)c1ccccc1)NC1CCN(c2nc3c(nccc3)s2)CC1	O=C(CNC(=O)c1ccccc1)NC1CCN(c2nc3c(nccc3)s2)CC1	2034392-09-9	2034392-09-9;2-(phenylformamido)-N-(1-{[1,3]thiazolo[5,4-b]pyridin-2-yl}piperidin-4-yl)acetamide;N-(2-oxo-2-((1-(thiazolo[5,4-b]pyridin-2-yl)piperidin-4-yl)amino)ethyl)benzamide;AKOS026687425;F6240-6959;N-[2-oxo-2-[[1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidin-4-yl]amino]ethyl]benzamide;Row79467	395.141596	1.3425600000000004	both	mcescaf	pluskal_nencka_mce_5000_D11_id
YYLZYEACJIUHRO-UHFFFAOYSA-N	YYLZYEACJIUHRO	CCNC(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1	CCNC(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1	1396857-45-6	1396857-45-6;3-(3-ethylureido)cyclohexyl (4-fluorophenyl)carbamate;3-[(ethylcarbamoyl)amino]cyclohexyl N-(4-fluorophenyl)carbamate;AKOS024544805;VU0541383-1;F6250-0561;[3-(ethylcarbamoylamino)cyclohexyl] N-(4-fluorophenyl)carbamate;Row73463	323.16452	2.6238900000000003	both	mcescaf	pluskal_nencka_mce_5000_D11_id
UZWCZJVEPBKJFM-UHFFFAOYSA-N	UZWCZJVEPBKJFM	CCN(CC)c1c(Cc2ccc(OC)cc2)c(Cl)nc(SC)n1	CCN(CC)c1c(Cc2ccc(OC)cc2)c(Cl)nc(SC)n1	23994-32-3	23994-32-3;[6-Chloro-5-(4-methoxy-benzyl)-2-methylsulfanyl-pyrimidin-4-yl]-diethyl-amine;6-chloro-N,N-diethyl-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine;6-CHLORO-N,N-DIETHYL-5-[(4-METHOXYPHENYL)METHYL]-2-(METHYLSULFANYL)PYRIMIDIN-4-AMINE;Oprea1_318603;Oprea1_712519;STL240866;AKOS000546917;EU-0044791;EN300-7478898;AJ-292/13487029;SR-01000491703;SR-01000491703-1;6-chloro-N,N-diethyl-5-(4-methoxybenzyl)-2-(methylsulfanyl)pyrimidin-4-amine;N-[6-chloro-5-(4-methoxybenzyl)-2-(methylsulfanyl)-4-pyrimidinyl]-N,N-diethylamine;Row140248	351.117211	3.2370500000000018	positive	mcescaf	pluskal_nencka_mce_5000_D12_id
DNPHDYQYRGRPAG-UHFFFAOYSA-N	DNPHDYQYRGRPAG	CC(=O)c1c(C)nc(Nc2ccc(S(=O)(=O)Nc3c(C)c(C)no3)cc2)s1	CC(=O)c1c(C)nc(Nc2ccc(S(=O)(=O)Nc3c(C)c(C)no3)cc2)s1	AQ-911/41958413	AQ-911/41958413;4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide;Row232210	406.076947	2.3346800000000005	both	mcescaf	pluskal_nencka_mce_5000_D12_id
GMOQZXFQYPFUDV-YBFXNURJSA-N	GMOQZXFQYPFUDV	Oc1c(C=Nc2nc3c(CCCC3)s2)c2ccccc2cc1	Oc1c(/C=N/c2nc3c(CCCC3)s2)c2ccccc2cc1	1-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylimino)methyl]-2-naphthol	1-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylimino)methyl]-2-naphthol;MLS000541038;SMR000161925;CHEMBL1974319;cid_6322980;BDBM114699;STK721841;AKOS001268447;(1Z)-1-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)methylidene]naphthalen-2-one;AG-205/37007030;(1Z)-1-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)methylene]naphthalen-2-one;(1Z)-1-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)methylidene]-2-naphthalenone;1-[(E)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylimino)methyl]naphthalen-2-ol;1-[(E)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yliminomethyl]naphthalen-2-ol;Row117891	308.098334	3.195730000000002	missing	mcescaf	pluskal_nencka_mce_5000_D12_id
VKTNMDBSSPANFV-UHFFFAOYSA-N	VKTNMDBSSPANFV	COc1cc2ccccc2c(=O)c2c1sc(Br)c2	COc1cc2ccccc2c(=O)c2c1sc(Br)c2	2-Bromo-10-methoxy-1-thiabenzo[f]azulen-4-one	2-Bromo-10-methoxy-1-thiabenzo[f]azulen-4-one;SCHEMBL1806398;VKTNMDBSSPANFV-UHFFFAOYSA-N;AE-641/14965100;2-bromo-10-methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one;5-bromo-8-methoxy-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one;Row106933	319.950663	3.766440000000002	positive	mcescaf	pluskal_nencka_mce_5000_D12_id
OFTZQFZZWLSVSG-UHFFFAOYSA-N	OFTZQFZZWLSVSG	O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc2ccccc12	O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc2ccccc12	1396674-62-6	1396674-62-6;N-(2-cyclopropyl-2-hydroxy-2-(thiophen-2-yl)ethyl)naphthalene-1-sulfonamide;N-[2-cyclopropyl-2-hydroxy-2-(thiophen-2-yl)ethyl]naphthalene-1-sulfonamide;AKOS024523703;VU0524919-1;F5857-2110;N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)naphthalene-1-sulfonamide;Row88677	373.080635	2.886260000000001	negative	mcescaf	pluskal_nencka_mce_5000_D12_id
GYLSGLQQOWKZHD-UHFFFAOYSA-N	GYLSGLQQOWKZHD	CCOC(=O)c1nn2c(c1)NC(C)CC2C(F)(F)C(F)(F)F	CCOC(=O)c1nn2c(c1)NC(C)CC2C(F)(F)C(F)(F)F	725699-01-4	725699-01-4;ethyl 5-methyl-7-(pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate;SMR000082327;Ethyl 5-methyl-7-(perfluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate;ETHYL 5-METHYL-7-(1,1,2,2,2-PENTAFLUOROETHYL)-4H,5H,6H,7H-PYRAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLATE;FGVMBDGDSGQZDE-UHFFFAOYSA-N;MLS000100280;MLS002548606;CHEMBL1447190;DTXSID001111848;HMS1602A17;HMS2307A13;BBL038378;MFCD04967336;STK303081;AKOS000305762;NCGC00053053-02;ethyl 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate;LS-03374;CS-0299026;EN300-229038;AN-329/43211123;SR-01000299382;SR-01000299382-1;Ethyl5-methyl-7-(perfluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate;5-methyl-7-pentafluoroethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid ethyl est;5-Methyl-7-pentafluoroethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid ethyl ester;Ethyl 4,5,6,7-tetrahydro-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate	327.100618	2.56728	positive	mcescaf	pluskal_nencka_mce_5000_D12_id
RUNZQZOSZXPVTJ-UHFFFAOYSA-N	RUNZQZOSZXPVTJ	COC(=O)c1cc(S(=O)(=O)NC2CCn3nccc3C2)c(OC)cc1	COC(=O)c1cc(S(=O)(=O)NC2CCn3nccc3C2)c(OC)cc1	2034406-37-4	2034406-37-4;methyl 4-methoxy-3-({4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-5-yl}sulfamoyl)benzoate;methyl 4-methoxy-3-(N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)sulfamoyl)benzoate;AKOS026692744;F6512-1584;methyl 4-methoxy-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylsulfamoyl)benzoate;Row67861	365.104542	0.2917599999999998	both	mcescaf	pluskal_nencka_mce_5000_D12_id
ZTOJHAHYTWGMGJ-UHFFFAOYSA-N	ZTOJHAHYTWGMGJ	N#Cc1ccc(C(=O)NCCN2CCN(c3nc4c(cc(F)cc4)s3)CC2)cc1	N#Cc1ccc(C(=O)NCCN2CCN(c3nc4c(cc(F)cc4)s3)CC2)cc1	1215419-61-6	"1215419-61-6;Row87947;4-cyano-N-(2-(4-(6-fluorobenzo[d]thiazol-2-yl)piperazin-1-yl)ethyl)benzamide hydrochloride;""4-cyano-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride"";AKOS016367422;SR-01000914183;SR-01000914183-1;F2608-0914"	409.137259	1.9406300000000003	both	mcescaf	pluskal_nencka_mce_5000_D12_id
BXSLBVQMXSBPDA-UHFFFAOYSA-N	BXSLBVQMXSBPDA	CCCN(CCC)C(=O)Cn1nc(-c2nc(-c3ccc(C)cc3)no2)c2ccccc21	CCCN(CCC)C(=O)Cn1nc(-c2nc(-c3ccc(C)cc3)no2)c2ccccc21	2-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-indazol-1-yl}-N,N-dipropylacetamide	2-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-indazol-1-yl}-N,N-dipropylacetamide;AKOS021934974	417.216475	3.467150000000003	missing	mcescaf	pluskal_nencka_mce_5000_D13_id
TURAGDCGKKZMTH-UHFFFAOYSA-N	TURAGDCGKKZMTH	O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1	O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1	1-{[5-(AZEPANE-1-CARBONYL)-1H-PYRROL-3-YL]SULFONYL}-N-[(FURAN-2-YL)METHYL]PIPERIDINE-3-CARBOXAMIDE	1-{[5-(AZEPANE-1-CARBONYL)-1H-PYRROL-3-YL]SULFONYL}-N-[(FURAN-2-YL)METHYL]PIPERIDINE-3-CARBOXAMIDE;AKOS021959492	462.193691	2.123569999999999	both	mcescaf	pluskal_nencka_mce_5000_D13_id
PRZNEENHJWRJCM-UHFFFAOYSA-N	PRZNEENHJWRJCM	COc1c(OC)cc2Sc3c(C=Cc2c1)cc(Cl)cc3	COc1c(OC)cc2Sc3c(C=Cc2c1)cc(Cl)cc3	8-chloro-2,3-dimethoxydibenzo[b,f]thiepine	8-chloro-2,3-dimethoxydibenzo[b,f]thiepine;8-chloro-2,3-dimethoxybenzo[b][1]benzothiepine;AE-641/30101013;Row107004	304.032478	3.741940000000002	missing	mcescaf	pluskal_nencka_mce_5000_D13_id
ZRRSRYKDUIUGIR-UHFFFAOYSA-N	ZRRSRYKDUIUGIR	COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)cc(C)c(OC)c3)CC2)c(C)cc1C	COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)cc(C)c(OC)c3)CC2)c(C)cc1C	1,4-bis(5-methoxy-2,4-dimethylbenzenesulfonyl)-1,4-diazepane	1,4-bis(5-methoxy-2,4-dimethylbenzenesulfonyl)-1,4-diazepane;1428153-03-0;AKOS016028351;AP-263/43479357;Z1733708050;1,4-bis[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-1,4-diazepane;Row216400	496.170179	1.6631000000000014	positive	mcescaf	pluskal_nencka_mce_5000_D13_id
FEAFOKYFRFVAFA-UHFFFAOYSA-N	FEAFOKYFRFVAFA	O=c1c2c(sc(N3CCCC3)n2)c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1	O=c1c2c(sc(N3CCCC3)n2)c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1	1105240-57-0	1105240-57-0;7-(furan-2-yl)-2-(pyrrolidin-1-yl)-5-{[4-(trifluoromethyl)phenyl]methyl}-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one;AKOS016401943;F2927-1307;7-(furan-2-yl)-2-(pyrrolidin-1-yl)-5-(4-(trifluoromethyl)benzyl)thiazolo[4,5-d]pyridazin-4(5H)-one;Row97240	446.102431	4.381720000000004	positive	mcescaf	pluskal_nencka_mce_5000_D13_id
ZDZCVCREBCFBBP-UHFFFAOYSA-N	ZDZCVCREBCFBBP	CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1	CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1	921550-41-6	921550-41-6;2-butyl-5-(1-(pyridin-2-ylmethyl)-1H-indol-2-yl)-1,3,4-oxadiazole;2-butyl-5-[1-(pyridin-2-ylmethyl)indol-2-yl]-1,3,4-oxadiazole;2-(5-butyl-1,3,4-oxadiazol-2-yl)-1-[(pyridin-2-yl)methyl]-1H-indole;AKOS024629592;SR-01000911185;SR-01000911185-1;F2227-0792;Row90228	332.163711	3.5593400000000024	positive	mcescaf	pluskal_nencka_mce_5000_D13_id
DAAFQKCWEBHWDH-UHFFFAOYSA-N	DAAFQKCWEBHWDH	Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1	Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1	891099-75-5	891099-75-5;3-((3-chlorobenzyl)thio)-6-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine;3-{[(3-chlorophenyl)methyl]sulfanyl}-6-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine;AKOS024654193;3-[(3-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine;AB00678551-01;F2507-0088;Row100119	342.03421	3.573050000000003	positive	mcescaf	pluskal_nencka_mce_5000_D13_id
UQLFXSMLTANUPN-UHFFFAOYSA-N	UQLFXSMLTANUPN	CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1	CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1	921802-02-0	921802-02-0;N-(4-(2-(2-ethylpiperidin-1-yl)-2-oxoethyl)thiazol-2-yl)cyclopropanecarboxamide;N-{4-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl}cyclopropanecarboxamide;N-[4-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide;AKOS024628352;F2202-1415;Row69034	321.151098	2.3898800000000007	both	mcescaf	pluskal_nencka_mce_5000_D13_id
JOWUQKNFWBOWCT-UHFFFAOYSA-N	JOWUQKNFWBOWCT	COc1cc(C(=O)NCCn2ncc3c(N4CC(C)OC(C)C4)ncnc32)cc(OC)c1OC	COc1cc(C(=O)NCCn2ncc3c(N4CC(C)OC(C)C4)ncnc32)cc(OC)c1OC	1172823-43-6	1172823-43-6;N-(2-(4-(2,6-dimethylmorpholino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-3,4,5-trimethoxybenzamide;N-{2-[4-(2,6-dimethylmorpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-3,4,5-trimethoxybenzamide;AKOS024475657;VU0505388-1;F2902-0261;N-[2-[4-(2,6-dimethylmorpholin-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,4,5-trimethoxybenzamide;Row80182	470.227768	-0.3552699999999968	both	mcescaf	pluskal_nencka_mce_5000_D14_id
FANMALBZVQZMBP-UHFFFAOYSA-N	FANMALBZVQZMBP	Cc1c(F)ccc(S(=O)(=O)NCCOc2ncnc(N3CCCCC3)c2)c1	Cc1c(F)ccc(S(=O)(=O)NCCOc2ncnc(N3CCCCC3)c2)c1	1170427-31-2	1170427-31-2;4-fluoro-3-methyl-N-(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]oxy}ethyl)benzene-1-sulfonamide;AKOS024516051;CCG-292142;VU0649279-1;SR-01000924022;SR-01000924022-1;F5625-0167;4-fluoro-3-methyl-N-(2-((6-(piperidin-1-yl)pyrimidin-4-yl)oxy)ethyl)benzenesulfonamide;Row78357	394.14749	1.2659799999999994	both	mcescaf	pluskal_nencka_mce_5000_D14_id
WPGKHJAEQXWLAZ-ATVHPVEESA-N	WPGKHJAEQXWLAZ	O=C(Cn1ccsc1=NC(=O)C(F)(F)F)c1ccccc1	O=C(Cn1ccs/c1=N\C(=O)C(F)(F)F)c1ccccc1	Row105137	Row105137	314.033683	3.2672800000000013	both	mcescaf	pluskal_nencka_mce_5000_D14_id
IRNUPRQLMCJWCN-UHFFFAOYSA-N	IRNUPRQLMCJWCN	Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O	Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O	2034523-09-4	2034523-09-4;1-methyl-4-(thiophen-2-yl)-5-[3-(1H-1,2,3-triazol-1-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one;5-(3-(1H-1,2,3-triazol-1-yl)azetidine-1-carbonyl)-1-methyl-4-(thiophen-2-yl)pyridin-2(1H)-one;AKOS026689120;F6473-2335;1-methyl-4-thiophen-2-yl-5-[3-(triazol-1-yl)azetidine-1-carbonyl]pyridin-2-one;Row62786	341.094646	1.86756	both	mcescaf	pluskal_nencka_mce_5000_D14_id
BYPODRHKCNBZCI-FBCYGCLPSA-N	BYPODRHKCNBZCI	Cc1c2nc(Cl)c(C=NNC(=O)c3c(Cl)cnn3C)cc2ccc1	Cc1c2nc(Cl)c(/C=N/NC(=O)c3c(Cl)cnn3C)cc2ccc1	4-chloro-N'-[(2-chloro-8-methyl-3-quinolinyl)methylene]-1-methyl-1H-pyrazole-5-carbohydrazide	4-chloro-N'-[(2-chloro-8-methyl-3-quinolinyl)methylene]-1-methyl-1H-pyrazole-5-carbohydrazide;STK916030;AKOS003203469;4-chloro-N-[(E)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]-2-methylpyrazole-3-carboxamide;AK-968/40385856;4-chloro-N'-[(E)-(2-chloro-8-methylquinolin-3-yl)methylidene]-1-methyl-1H-pyrazole-5-carbohydrazide;4-CHLORO-N'~5~-[(E)-1-(2-CHLORO-8-METHYL-3-QUINOLYL)METHYLIDENE]-1-METHYL-1H-PYRAZOLE-5-CARBOHYDRAZIDE;Row157705	361.049715	2.7548700000000013	negative	mcescaf	pluskal_nencka_mce_5000_D14_id
ZWOBLPRWICPDNF-UHFFFAOYSA-N	ZWOBLPRWICPDNF	CSc1nc2c(CCCC2)c(=O)n1-c1c(C)c(Cl)ccc1	CSc1nc2c(CCCC2)c(=O)n1-c1c(C)c(Cl)ccc1	3-(3-chloro-2-methylphenyl)-2-(methylsulfanyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one	3-(3-chloro-2-methylphenyl)-2-(methylsulfanyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one;2640835-74-9;AKOS040727804;F6782-4564;Row81543	320.075012	4.232760000000003	positive	mcescaf	pluskal_nencka_mce_5000_D14_id
HKQRMNRUJBCBQL-UHFFFAOYSA-N	HKQRMNRUJBCBQL	Brc1cccc(C=Nc2c3cccnc3ccc2)c1	Brc1cccc(C=Nc2c3cccnc3ccc2)c1	N-(3-bromobenzylidene)-N-(5-quinolinyl)amine	N-(3-bromobenzylidene)-N-(5-quinolinyl)amine;1-(3-bromophenyl)-N-quinolin-5-ylmethanimine;MLS001179133;CHEMBL3212970;HMS2790I19;SMR000476303;Row129625	310.01056	3.8841600000000014	missing	mcescaf	pluskal_nencka_mce_5000_D14_id
MIDQLTSMVFGHKA-UHFFFAOYSA-N	MIDQLTSMVFGHKA	Cc1cc(=O)oc2c1cc(OC(=O)c1ccccc1Br)cc2	Cc1cc(=O)oc2c1cc(OC(=O)c1ccccc1Br)cc2	(4-methyl-2-oxochromen-6-yl) 2-bromobenzoate	(4-methyl-2-oxochromen-6-yl) 2-bromobenzoate;Oprea1_100373;4-methyl-2-oxo-2H-chromen-6-yl 2-bromobenzoate;Row122808	357.984071	3.9827600000000025	positive	mcescaf	pluskal_nencka_mce_5000_D14_id
PUZNLNDVLZLEJW-UHFFFAOYSA-N	PUZNLNDVLZLEJW	CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1	CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1	2-({4-[4-(2,5-DIMETHYLPHENYL)PIPERAZIN-1-YL]PYRIMIDIN-2-YL}SULFANYL)-N-{[4-(METHYLSULFANYL)PHENYL]METHYL}ACETAMIDE	2-({4-[4-(2,5-DIMETHYLPHENYL)PIPERAZIN-1-YL]PYRIMIDIN-2-YL}SULFANYL)-N-{[4-(METHYLSULFANYL)PHENYL]METHYL}ACETAMIDE;AKOS021860768	493.197003	3.4090700000000025	both	mcescaf	pluskal_nencka_mce_5000_D15_id
NKVVXUKASUMBMN-UHFFFAOYSA-N	NKVVXUKASUMBMN	Cc1cc(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c(C)cc1	Cc1cc(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c(C)cc1	1251707-91-1	1251707-91-1;N-(2,5-dimethylphenyl)-2-{4-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-imidazol-1-yl}acetamide;N-(2,5-dimethylphenyl)-2-(4-(5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl)-1H-imidazol-1-yl)acetamide;AKOS021893250;F3407-0112;N-(2,5-dimethylphenyl)-2-[4-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)imidazol-1-yl]acetamide;N~1~-(2,5-dimethylphenyl)-2-{4-[5-(4-pyridyl)-1,2,4-oxadiazol-3-yl]-1H-imidazol-1-yl}acetamide	374.149124	2.0005700000000006	both	mcescaf	pluskal_nencka_mce_5000_D15_id
NZRSTRUSBREQFC-UHFFFAOYSA-N	NZRSTRUSBREQFC	O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1	O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1	N-(5,6-dichloro-1H-benzimidazol-2-yl)benzenesulfonamide	N-(5,6-dichloro-1H-benzimidazol-2-yl)benzenesulfonamide;AO-095/40194788;AKOS004909139;Row198281	340.979253	2.7534600000000005	both	mcescaf	pluskal_nencka_mce_5000_D15_id
BWHBUDJEUBMEPZ-UHFFFAOYSA-N	BWHBUDJEUBMEPZ	Cc1cc2c(c(=O)n3CCCCCc3n2)n1Cc1ccc(F)cc1	Cc1cc2c(c(=O)n3CCCCCc3n2)n1Cc1ccc(F)cc1	2640977-06-4	2640977-06-4;4-[(4-fluorophenyl)methyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.0?,?]tetradeca-3(7),5,8-trien-2-one;AKOS040871216;4-[(4-fluorophenyl)methyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.0??,???]tetradeca-3(7),5,8-trien-2-one;Row74937	325.15904	3.727560000000003	positive	mcescaf	pluskal_nencka_mce_5000_D15_id
FUZPGGMNJUWFEA-UHFFFAOYSA-N	FUZPGGMNJUWFEA	O=C(NCC#CCN1CCOCC1)c1noc(-c2ccco2)c1	O=C(NCC#CCN1CCOCC1)c1noc(-c2ccco2)c1	1396815-37-4	1396815-37-4;5-(furan-2-yl)-N-(4-morpholinobut-2-yn-1-yl)isoxazole-3-carboxamide;5-(furan-2-yl)-N-[4-(morpholin-4-yl)but-2-yn-1-yl]-1,2-oxazole-3-carboxamide;AKOS024542767;VU0540043-1;F6244-2394;5-(furan-2-yl)-N-(4-morpholin-4-ylbut-2-ynyl)-1,2-oxazole-3-carboxamide;Row66568	315.121906	0.5652700000000006	positive	mcescaf	pluskal_nencka_mce_5000_D15_id
QXRBDLBKKRKMFF-UHFFFAOYSA-N	QXRBDLBKKRKMFF	COc1ccc(-n2nnnc2-c2cnc(N3C(C)COCC3C)nc2C(F)(F)F)cc1	COc1ccc(-n2nnnc2-c2cnc(N3C(C)COCC3C)nc2C(F)(F)F)cc1	4-{5-[2-(3,5-dimethyl-4-morpholinyl)-4-(trifluoromethyl)-5-pyrimidinyl]-1H-tetraazol-1-yl}phenyl methyl ether	4-{5-[2-(3,5-dimethyl-4-morpholinyl)-4-(trifluoromethyl)-5-pyrimidinyl]-1H-tetraazol-1-yl}phenyl methyl ether;AKOS024389959;AG-401/43410765;4-[5-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-dimethylmorpholine;Row120255	435.163058	1.2925399999999998	positive	mcescaf	pluskal_nencka_mce_5000_D15_id
YVEJCBRKBGZAAZ-UHFFFAOYSA-N	YVEJCBRKBGZAAZ	O=C(c1csc(-n2cccc2)n1)N1CCN(c2ccccc2O)CC1	O=C(c1csc(-n2cccc2)n1)N1CCN(c2ccccc2O)CC1	1206995-87-0	1206995-87-0;(2-(1H-pyrrol-1-yl)thiazol-4-yl)(4-(2-hydroxyphenyl)piperazin-1-yl)methanone;AKOS024268025;VU0524532-1;SR-01000925577;SR-01000925577-1;F5856-0185;[4-(2-hydroxyphenyl)piperazin-1-yl]-(2-pyrrol-1-yl-1,3-thiazol-4-yl)methanone;Row77323	354.115047	1.51406	positive	mcescaf	pluskal_nencka_mce_5000_D15_id
XOAZAYJEESSFIY-UHFFFAOYSA-N	XOAZAYJEESSFIY	CCCc1cc2c(cc1OC)occ(-c1ccc(C(=O)OCC)o1)c2=O	CCCc1cc2c(cc1OC)occ(-c1ccc(C(=O)OCC)o1)c2=O	299951-55-6	299951-55-6;ethyl 5-(7-methoxy-4-oxo-6-propylchromen-3-yl)furan-2-carboxylate;Oprea1_520729;HMS1769C19;STK922627;AKOS001030384;WAY-600683;Z56759942;F0196-0721;5-(7-METHOXY-4-OXO-6-PROPYL-4H-CHROMEN-3-YL)-FURAN-2-CARBOXYLIC ACID ETHYL ESTER;Row94677	356.125988	3.7104200000000014	positive	mcescaf	pluskal_nencka_mce_5000_D15_id
RBMTUGSJWYFYTG-UHFFFAOYSA-N	RBMTUGSJWYFYTG	Cc1c(C(=O)Nc2cc3c(cc2)N(C)C(=O)C(C)(C)CO3)c(-c2ccccc2Cl)no1	Cc1c(C(=O)Nc2cc3c(cc2)N(C)C(=O)C(C)(C)CO3)c(-c2ccccc2Cl)no1	921560-01-2	921560-01-2;3-(2-chlorophenyl)-5-methyl-N-(3,3,5-trimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide;3-(2-chlorophenyl)-5-methyl-N-(3,3,5-trimethyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-8-yl)isoxazole-4-carboxamide;AKOS024632577;F2261-0032;3-(2-chlorophenyl)-5-methyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide;Row88656	439.129884	3.224050000000002	both	mcescaf	pluskal_nencka_mce_5000_D16_id
YTEHVKDCLRRSJB-UHFFFAOYSA-N	YTEHVKDCLRRSJB	Cc1nc(S(=O)(=O)N2CCc3c(C2)c(-c2nnc(-c4ccccc4F)o2)nn3C)cn1C	Cc1nc(S(=O)(=O)N2CCc3c(C2)c(-c2nnc(-c4ccccc4F)o2)nn3C)cn1C	2-{5-[(1,2-DIMETHYL-1H-IMIDAZOL-4-YL)SULFONYL]-1-METHYL-1H,4H,5H,6H,7H-PYRAZOLO[4,3-C]PYRIDIN-3-YL}-5-(2-FLUOROPHENYL)-1,3,4-OXADIAZOLE	2-{5-[(1,2-DIMETHYL-1H-IMIDAZOL-4-YL)SULFONYL]-1-METHYL-1H,4H,5H,6H,7H-PYRAZOLO[4,3-C]PYRIDIN-3-YL}-5-(2-FLUOROPHENYL)-1,3,4-OXADIAZOLE;AKOS021879354	457.133237	1.0329399999999995	positive	mcescaf	pluskal_nencka_mce_5000_D16_id
WDNXAULMELGHLC-UHFFFAOYSA-N	WDNXAULMELGHLC	CCCCCCn1c(=O)c2c(nc3SCCn32)n(C)c1=O	CCCCCCn1c(=O)c2c(nc3SCCn32)n(C)c1=O	3-hexyl-1-methyl-6,7-dihydro[1,3]thiazolo[2,3-f]purine-2,4(1H,3H)-dione	3-hexyl-1-methyl-6,7-dihydro[1,3]thiazolo[2,3-f]purine-2,4(1H,3H)-dione;329699-76-5;2-hexyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione;DTXSID401165528;HMS3450M12;STK834914;AKOS000717691;CCG-149489;AG-690/11629538;SR-01000359790;SR-01000359790-1;Z223813718;3-Hexyl-1-methyl-6,7-dihydrothiazolo[2,3-f]purine-2,4(1H,3H)-dione;3-Hexyl-6,7-dihydro-1-methylthiazolo[2,3-f]purine-2,4(1H,3H)-dione;3-HEXYL-1-METHYL-1H,2H,3H,4H,6H,7H-[1,3]THIAZOLO[3,2-G]PURINE-2,4-DIONE;Row125121	308.130697	2.846050000000001	missing	mcescaf	pluskal_nencka_mce_5000_D16_id
JJWYXHWYBWDXCK-UHFFFAOYSA-N	JJWYXHWYBWDXCK	Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21	Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21	Row119249	Row119249	408.158626	3.2608500000000022	both	mcescaf	pluskal_nencka_mce_5000_D16_id
IEPGWRPQVCIDGN-UHFFFAOYSA-N	IEPGWRPQVCIDGN	Cc1nn(C)cc1S(=O)(=O)Nc1cc(Cl)c(Cl)cc1	Cc1nn(C)cc1S(=O)(=O)Nc1cc(Cl)c(Cl)cc1	N-(3,4-dichlorophenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide	N-(3,4-dichlorophenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide;1006243-65-7;AKOS003981463;SR-01000922074;SR-01000922074-1;F5303-0176;Row85923	318.994903	2.29279	negative	mcescaf	pluskal_nencka_mce_5000_D16_id
OHIDCVTXTYVGRO-CDUCUWFYSA-N	OHIDCVTXTYVGRO	CC1NC(=O)OC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	875444-08-9	"875444-08-9;(4S,5R)-5-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-4-METHYL-1,3-OXAZOLIDIN-2-ONE;(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one;2-Oxazolidinone, 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-, (4S,5R)-;(4S,5R)-5-(3,5-Bis-trifluoromethyl-phenyl)-4-methyl-oxazolidin-2-one;(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyloxazolidin-2-one;C12H9F6NO2;MFCD16294904;SCHEMBL531344;AMY1018;DTXSID00635058;CS-M3089;AKOS015949549;BCP9000112;DS-8103;AC-27374;BCP0726000179;A850068;J-501485;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl) phenyl]-4-methyl-1,3-oxazolidin-2-one;""(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one;(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyloxazolidin-2-one"""	313.053748	3.729470000000002	negative	mcescaf	pluskal_nencka_mce_5000_D16_id
QNEZQOFCAHJWEI-UHFFFAOYSA-N	QNEZQOFCAHJWEI	CCOC(=O)C1CCN(Cc2cn3cc(F)ccc3n2)CC1	CCOC(=O)C1CCN(Cc2cn3cc(F)ccc3n2)CC1	ETHYL 1-({6-FLUOROIMIDAZO[1,2-A]PYRIDIN-2-YL}METHYL)PIPERIDINE-4-CARBOXYLATE	ETHYL 1-({6-FLUOROIMIDAZO[1,2-A]PYRIDIN-2-YL}METHYL)PIPERIDINE-4-CARBOXYLATE;AKOS021791527;BRD-K00976782-001-01-8	305.153955	1.97958	missing	mcescaf	pluskal_nencka_mce_5000_D16_id
GZGWASQYURNJLM-UHFFFAOYSA-N	GZGWASQYURNJLM	CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21	CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21	Row195098	Row195098	367.116821	1.59968	positive	mcescaf	pluskal_nencka_mce_5000_D16_id
YUWZPKAGIZNTMJ-UHFFFAOYSA-N	YUWZPKAGIZNTMJ	Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)NCC(C)C	Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)NCC(C)C	1323330-65-9	"1323330-65-9;Row69134;2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-N-(2-methylpropyl)acetamide hydrochloride;N-isobutyl-2-(5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl)acetamide hydrochloride;AKOS026685352;VU0641089-1;F5298-0818;""2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-(2-methylpropyl)acetamide;hydrochloride"""	321.216475	0.2419000000000009	positive	mcescaf	pluskal_nencka_mce_5000_D17_id
KFENRRQRSZSKES-UHFFFAOYSA-N	KFENRRQRSZSKES	Cc1c(C)c(=O)n2c(-c3cc(NC(=O)COc4c(F)cc(F)cc4)ccc3)csc2n1	Cc1c(C)c(=O)n2c(-c3cc(NC(=O)COc4c(F)cc(F)cc4)ccc3)csc2n1	1020980-49-7	1020980-49-7;2-(2,4-difluorophenoxy)-N-(3-(6,7-dimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-3-yl)phenyl)acetamide;2-(2,4-difluorophenoxy)-N-(3-{6,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}phenyl)acetamide;AKOS024502421;SR-01000921598;SR-01000921598-1;F5244-0557;2-(2,4-difluorophenoxy)-N-[3-(6,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)phenyl]acetamide;Row93311	441.095869	3.688760000000002	both	mcescaf	pluskal_nencka_mce_5000_D17_id
INFURFSBMRERTD-UHFFFAOYSA-N	INFURFSBMRERTD	CC1CC(=O)NC(n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)N1	CC1CC(=O)NC(n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)N1	1208432-38-5	1208432-38-5;N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide;Row76979	345.18009	1.3211699999999995	missing	mcescaf	pluskal_nencka_mce_5000_D17_id
LVBAQIVOMLTLOW-UHFFFAOYSA-N	LVBAQIVOMLTLOW	O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1	O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1	1396792-45-2	"1396792-45-2;Row71146;2-(4-(2-(furan-2-yl)-2-hydroxyethyl)piperazin-1-yl)-N-(furan-2-ylmethyl)acetamide dihydrochloride;2-{4-[2-(furan-2-yl)-2-hydroxyethyl]piperazin-1-yl}-N-[(furan-2-yl)methyl]acetamide dihydrochloride;AKOS026686450;VU0529752-1;F6031-1379;""2-[4-[2-(furan-2-yl)-2-hydroxyethyl]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide;dihydrochloride"""	333.168856	0.73058	positive	mcescaf	pluskal_nencka_mce_5000_D17_id
QOADOXLVYMSBSY-UHFFFAOYSA-N	QOADOXLVYMSBSY	O=C1CN(CCc2ccccc2F)C2CS(=O)(=O)CC2N1c1cc(Cl)ccc1	O=C1CN(CCc2ccccc2F)C2CS(=O)(=O)CC2N1c1cc(Cl)ccc1	1040712-71-7	1040712-71-7;1-(3-chlorophenyl)-4-(2-fluorophenethyl)hexahydrothieno[3,4-b]pyrazin-2(1H)-one 6,6-dioxide;1-(3-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]-octahydro-6lambda6-thieno[3,4-b]pyrazine-2,6,6-trione;AKOS024505348;VU0640837-1;F5295-0282;4-(3-chlorophenyl)-1-[2-(2-fluorophenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one;Row83394	422.086719	2.10068	both	mcescaf	pluskal_nencka_mce_5000_D17_id
LTSPRNCAMJCBFM-UHFFFAOYSA-N	LTSPRNCAMJCBFM	O=C(CN1CCN(CC(O)C2CC2)CC1)Nc1nccs1	O=C(CN1CCN(CC(O)C2CC2)CC1)Nc1nccs1	1396849-99-2	"1396849-99-2;Row66451;2-(4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide dihydrochloride;2-[4-(2-CYCLOPROPYL-2-HYDROXYETHYL)PIPERAZIN-1-YL]-N-(1,3-THIAZOL-2-YL)ACETAMIDE DIHYDROCHLORIDE;""2-[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;dihydrochloride"";AKOS026686434;VU0529735-1;F6031-1260"	310.146347	0.0894900000000005	positive	mcescaf	pluskal_nencka_mce_5000_D17_id
ZOIRQLNDVPGFTM-UHFFFAOYSA-N	ZOIRQLNDVPGFTM	COc1cccc(N2C(=O)CN(C3CCCCCC3)C3CS(=O)(=O)CC32)c1	COc1cccc(N2C(=O)CN(C3CCCCCC3)C3CS(=O)(=O)CC32)c1	1049501-33-8	1049501-33-8;4-cycloheptyl-1-(3-methoxyphenyl)-octahydro-6lambda6-thieno[3,4-b]pyrazine-2,6,6-trione;4-cycloheptyl-1-(3-methoxyphenyl)hexahydrothieno[3,4-b]pyrazin-2(1H)-one 6,6-dioxide;AKOS024505331;VU0640822-1;F5295-0082;1-cycloheptyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one;Row68424	392.176978	1.38918	both	mcescaf	pluskal_nencka_mce_5000_D17_id
NSYXAOALGZRHGE-UHFFFAOYSA-N	NSYXAOALGZRHGE	Cc1c(S(=O)(=O)N2CCCCC2C)cc(-c2noc(C(F)(F)F)c2)cc1	Cc1c(S(=O)(=O)N2CCCCC2C)cc(-c2noc(C(F)(F)F)c2)cc1	2-METHYL-1-{2-METHYL-5-[5-(TRIFLUOROMETHYL)-1,2-OXAZOL-3-YL]BENZENESULFONYL}PIPERIDINE	2-METHYL-1-{2-METHYL-5-[5-(TRIFLUOROMETHYL)-1,2-OXAZOL-3-YL]BENZENESULFONYL}PIPERIDINE;AKOS002159160;AKOS021926417	388.106848	3.634470000000003	missing	mcescaf	pluskal_nencka_mce_5000_D17_id
DBBLFBWVXAKZIJ-UHFFFAOYSA-N	DBBLFBWVXAKZIJ	Cn1c(=O)c2c(n3CC(c4ccc(Cl)cc4)=NN(c4ccccc4)c3n2)n(C)c1=O	Cn1c(=O)c2c(n3CC(c4ccc(Cl)cc4)=NN(c4ccccc4)c3n2)n(C)c1=O	3-(4-chlorophenyl)-6,8-dimethyl-1-phenyl-4H-purino[8,9-c][1,2,4]triazine-7,9-dione	3-(4-chlorophenyl)-6,8-dimethyl-1-phenyl-4H-purino[8,9-c][1,2,4]triazine-7,9-dione;3-(4-chlorophenyl)-6,8-dimethyl-1-phenyl-1,6-dihydro[1,2,4]triazino[4,3-e]purine-7,9(4H,8H)-dione;Row111502	420.110151	3.1985300000000016	missing	mcescaf	pluskal_nencka_mce_5000_D18_id
DMRLKRJDAJNMDH-PLZJBTPPSA-N	DMRLKRJDAJNMDH	COc1ccc(CC2SC(=NN=Cc3ccco3)N(c3ccccc3)C2=O)cc1	COc1ccc(CC2S/C(=N\N=C\c3ccco3)N(c3ccccc3)C2=O)cc1	Row130787	Row130787	405.114712	3.416960000000002	positive	mcescaf	pluskal_nencka_mce_5000_D18_id
MHMOODWSWLVBIZ-UHFFFAOYSA-N	MHMOODWSWLVBIZ	CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12	CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12	butan-2-yl 2-amino-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate	butan-2-yl 2-amino-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate;844651-04-3;sec-butyl 2-amino-1-cyclohexyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate;STL225546;AKOS025271721;butan-2-yl 2-amino-1-cyclohexyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate;Row192280	366.205576	3.335040000000002	both	mcescaf	pluskal_nencka_mce_5000_D18_id
HWCFZLMMBRGROX-UHFFFAOYSA-N	HWCFZLMMBRGROX	Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1	Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1	STL569414	STL569414;AKOS032425239;AKOS037625243;AO-022/43514092;8-fluoro-4-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-3-quinolinecarboxamide;8-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxamide;Row194698	303.047776	2.6658600000000003	both	mcescaf	pluskal_nencka_mce_5000_D18_id
KECDQGHQDRKJEE-UHFFFAOYSA-N	KECDQGHQDRKJEE	CCOC(=O)c1c(C)nc(N2C(=O)C(=O)C(=C(O)c3cc(F)c(C)cc3)C2c2cnccc2)s1	CCOC(=O)c1c(C)nc(N2C(=O)C(=O)C(=C(O)c3cc(F)c(C)cc3)C2c2cnccc2)s1	Row112687	Row112687	481.11077	3.4428800000000024	both	mcescaf	pluskal_nencka_mce_5000_D18_id
IDWGDGIPYWNVLI-UHFFFAOYSA-N	IDWGDGIPYWNVLI	CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1N1CCOCC1	CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1N1CCOCC1	2-(4-bromophenoxy)-2-methyl-N-(2-morpholin-4-ylphenyl)propanamide	2-(4-bromophenoxy)-2-methyl-N-(2-morpholin-4-ylphenyl)propanamide;STK243695;AKOS000475515;AP-970/43481619;2-(4-bromophenoxy)-2-methyl-N-[2-(4-morpholinyl)phenyl]propanamide;2-(4-bromophenoxy)-2-methyl-N-[2-(morpholin-4-yl)phenyl]propanamide;Row227972	418.089205	2.858170000000001	positive	mcescaf	pluskal_nencka_mce_5000_D18_id
GDYBBCVJXPBAGT-UHFFFAOYSA-N	GDYBBCVJXPBAGT	O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1cc2nccnc2cc1	O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1cc2nccnc2cc1	946358-44-7	946358-44-7;6-(1-(phenylsulfonyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-5-yl)quinoxaline;6-[1-(benzenesulfonyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]quinoxaline;6-[1-(phenylsulfonyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]quinoxaline;STK856121;AKOS001438435;AKOS016902549;F3324-0298;Z278205456;6-[2-(benzenesulfonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]quinoxaline;Row94993	420.071468	3.5854500000000025	missing	mcescaf	pluskal_nencka_mce_5000_D18_id
RYIUMZGCQLMKOK-UHFFFAOYSA-N	RYIUMZGCQLMKOK	CCOc1cc2c(cc1)N(Cc1cc(Cl)ccc1)C(=O)C2NC(C)=O	CCOc1cc2c(cc1)N(Cc1cc(Cl)ccc1)C(=O)C2NC(C)=O	N-[1-(3-chlorobenzyl)-5-ethoxy-2-oxo-2,3-dihydro-1H-indol-3-yl]acetamide	N-[1-(3-chlorobenzyl)-5-ethoxy-2-oxo-2,3-dihydro-1H-indol-3-yl]acetamide;1009479-51-9;N-[1-[(3-chlorophenyl)methyl]-5-ethoxy-2-oxo-3H-indol-3-yl]acetamide;STK793548;AKOS005612129;Row192762	358.10842	2.51026	both	mcescaf	pluskal_nencka_mce_5000_D18_id
FZSGQBZGJREJST-UHFFFAOYSA-N	FZSGQBZGJREJST	c1ccc(N2CC3CN(c4c5[nH]cnc5ncn4)CC3C2)cc1	c1ccc(N2CC3CN(c4c5[nH]cnc5ncn4)CC3C2)cc1	2415501-54-9	2415501-54-9;6-{5-phenyl-octahydropyrrolo[3,4-c]pyrrol-2-yl}-9H-purine;AKOS040704492;6-(2-Phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-7H-purine;Row72150	306.159295	0.7358599999999995	both	mcescaf	pluskal_nencka_mce_5000_D19_id
QBNSLRXGOOQJFK-UHFFFAOYSA-N	QBNSLRXGOOQJFK	COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1	COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1	1021221-02-2	1021221-02-2;1-(2,5-DIMETHOXYPHENYL)-4-[3-(PYRIDIN-2-YL)-1,2,4-OXADIAZOL-5-YL]PYRROLIDIN-2-ONE;1-(2,5-dimethoxyphenyl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one;1-(2,5-dimethoxyphenyl)-4-[3-(2-pyridyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone;AKOS021851175;Row78658	366.132805	0.9291399999999994	positive	mcescaf	pluskal_nencka_mce_5000_D19_id
AEWXHZOEABLVSI-UHFFFAOYSA-N	AEWXHZOEABLVSI	COc1cccc(-n2c(C)c(C)n3c4c(nc23)n(C)c(=O)[nH]c4=O)c1	COc1cccc(-n2c(C)c(C)n3c4c(nc23)n(C)c(=O)[nH]c4=O)c1	896673-69-1	896673-69-1;8-(3-methoxyphenyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione;6-(3-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;STK598292;AKOS001382937;AKOS005519413;VU0606588-1;F3235-0007;Z237376246;4-hydroxy-8-(3-methoxyphenyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purin-2(8H)-one;Row76825	339.133139	1.6859499999999998	positive	mcescaf	pluskal_nencka_mce_5000_D19_id
VQWFHJDJCSKHSM-UHFFFAOYSA-N	VQWFHJDJCSKHSM	O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1	O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1	898471-56-2	898471-56-2;N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-({5-[3-(trifluoromethyl)phenyl]furan-2-yl}methyl)thiophene-2-carboxamide;N-(1,1-dioxidotetrahydro-3-thienyl)-N-({5-[3-(trifluoromethyl)phenyl]-2-furyl}methyl)-2-thiophenecarboxamide;STK613089;AKOS002242911;AKOS016318266;AO-022/43453044;N-(1,1-dioxothiolan-3-yl)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiophene-2-carboxamide;Row192761	469.062935	4.312250000000004	both	mcescaf	pluskal_nencka_mce_5000_D19_id
BSZPWPLQUBUNRA-UHFFFAOYSA-N	BSZPWPLQUBUNRA	Cc1cc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)ccc1	Cc1cc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)ccc1	3-{4-[(3-methylphenyl)imino]-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}benzoic acid	3-{4-[(3-methylphenyl)imino]-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}benzoic acid;MLS000705084;CHEMBL1334608;HMS2611O20;AKOS001714208;SMR000230638;3-[4-(3-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]benzoic acid;Row115148	393.151098	4.1409800000000025	both	mcescaf	pluskal_nencka_mce_5000_D19_id
FAQWEFDAXRGRBY-UHFFFAOYSA-N	FAQWEFDAXRGRBY	CCOC(=O)c1cc2c(ccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)c2)s1	CCOC(=O)c1cc2c(ccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)c2)s1	ethyl 5-({1-[(4-chlorophenyl)sulfonyl]prolyl}amino)-1-benzothiophene-2-carboxylate	ethyl 5-({1-[(4-chlorophenyl)sulfonyl]prolyl}amino)-1-benzothiophene-2-carboxylate;STK665564;AKOS005536326;AO-080/43441822;ethyl 5-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate;ETHYL 5-[1-(4-CHLOROBENZENESULFONYL)PYRROLIDINE-2-AMIDO]-1-BENZOTHIOPHENE-2-CARBOXYLATE;Row196570	492.058041	3.5514500000000027	both	mcescaf	pluskal_nencka_mce_5000_D19_id
AXLLPXUFZZJCLN-HSNZGUDMSA-N	AXLLPXUFZZJCLN	COc1ccc(C=NN=C2CC(c3ccccc3)Cc3n[nH]c(=O)cc23)cc1	COc1ccc(/C=N/N=C2/CC(c3ccccc3)Cc3n[nH]c(=O)cc23)cc1	4-methoxybenzaldehyde (3-oxo-7-phenyl-2,6,7,8-tetrahydro-5(3H)-cinnolinylidene)hydrazone	4-methoxybenzaldehyde (3-oxo-7-phenyl-2,6,7,8-tetrahydro-5(3H)-cinnolinylidene)hydrazone;AH-262/36606035;(5Z)-5-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-7-phenyl-2,6,7,8-tetrahydrocinnolin-3-one;Row134963	372.158626	3.550340000000002	missing	mcescaf	pluskal_nencka_mce_5000_D19_id
BMPHWGQKHVZOEQ-UHFFFAOYSA-N	BMPHWGQKHVZOEQ	O=C(CCCn1cnnn1)Nc1nc2c(cc(OC(F)(F)F)cc2)s1	O=C(CCCn1cnnn1)Nc1nc2c(cc(OC(F)(F)F)cc2)s1	STL568774	STL568774;AKOS032426580;AO-022/43514664;4-(1H-tetraazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;4-(1H-tetrazol-1-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;Row194970	372.061629	1.3288600000000002	both	mcescaf	pluskal_nencka_mce_5000_D19_id
ADXRSWTZHYJBHA-UHFFFAOYSA-N	ADXRSWTZHYJBHA	Cc1c(F)c(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)ncn1	Cc1c(F)c(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)ncn1	2415566-38-8	2415566-38-8;N-[1-(3,5-difluorobenzenesulfonyl)piperidin-3-yl]-5-fluoro-N,6-dimethylpyrimidin-4-amine;N-[1-(3,5-Difluorophenyl)sulfonylpiperidin-3-yl]-5-fluoro-N,6-dimethylpyrimidin-4-amine;AKOS040721852;Row68232	400.118082	1.9484900000000005	positive	mcescaf	pluskal_nencka_mce_5000_D20_id
QBRPLIJSRNJEGD-UHFFFAOYSA-N	QBRPLIJSRNJEGD	CCOC1COCCC1NC(=O)c1cccn2c(=O)cc(C)nc12	CCOC1COCCC1NC(=O)c1cccn2c(=O)cc(C)nc12	AKOS040696087	AKOS040696087;Row59423	331.153206	1.50298	positive	mcescaf	pluskal_nencka_mce_5000_D20_id
UCJCXWLJKXAHSH-UHFFFAOYSA-N	UCJCXWLJKXAHSH	c1cc2c3ccc(OC4CCCCO4)cc3nnc2cc1OC1CCCCO1	c1cc2c3ccc(OC4CCCCO4)cc3nnc2cc1OC1CCCCO1	3,8-bis(tetrahydro-2H-pyran-2-yloxy)benzo[c]cinnoline	3,8-bis(tetrahydro-2H-pyran-2-yloxy)benzo[c]cinnoline;3,8-Bis(oxan-2-yloxy)benzo[c]cinnoline;AM-944/40947562;Row165517	380.173607	2.812140000000001	positive	mcescaf	pluskal_nencka_mce_5000_D20_id
UDPMVVXJZMPWJE-UHFFFAOYSA-N	UDPMVVXJZMPWJE	O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1	O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1	2415622-22-7	2415622-22-7;3-({4-[(pyrimidin-2-yloxy)methyl]piperidin-1-yl}methyl)-1lambda6-thiolane-1,1-dione;AKOS040723329;3-[[4-(Pyrimidin-2-yloxymethyl)piperidin-1-yl]methyl]thiolane 1,1-dioxide;Row60731	325.146013	0.53969	positive	mcescaf	pluskal_nencka_mce_5000_D20_id
XULJNBMSZWJLTH-UHFFFAOYSA-N	XULJNBMSZWJLTH	O=c1c(Oc2ccccc2Br)coc2c3CN(CCN4CCOCC4)COc3ccc12	O=c1c(Oc2ccccc2Br)coc2c3CN(CCN4CCOCC4)COc3ccc12	951933-43-0	951933-43-0;3-(2-bromophenoxy)-9-(2-morpholinoethyl)-9,10-dihydrochromeno[8,7-e][1,3]oxazin-4(8H)-one;STK619338;AKOS002297352;VU0617800-1;F3385-5967;3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;3-(2-bromophenoxy)-9-[2-(morpholin-4-yl)ethyl]-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one;Row95125	486.079034	2.8614300000000013	missing	mcescaf	pluskal_nencka_mce_5000_D20_id
URQXIIHSGKEZON-UHFFFAOYSA-N	URQXIIHSGKEZON	O=C(NCC#CCN1CCCCC1)Nc1cc2c(cc1)OCO2	O=C(NCC#CCN1CCCCC1)Nc1cc2c(cc1)OCO2	1396750-30-3	1396750-30-3;1-(benzo[d][1,3]dioxol-5-yl)-3-(4-(piperidin-1-yl)but-2-yn-1-yl)urea;3-(2H-1,3-benzodioxol-5-yl)-1-[4-(piperidin-1-yl)but-2-yn-1-yl]urea;AKOS024542748;VU0540025-1;F6244-1877;1-(1,3-benzodioxol-5-yl)-3-(4-piperidin-1-ylbut-2-ynyl)urea;Row70579	315.158292	0.7206700000000004	both	mcescaf	pluskal_nencka_mce_5000_D20_id
NUXAXZIENHTZJQ-UHFFFAOYSA-N	NUXAXZIENHTZJQ	Cc1ccc(CSc2nc3c(s2)c(=O)cc(O)[nH]3)cc1	Cc1ccc(CSc2nc3c(s2)c(=O)cc(O)[nH]3)cc1	Row164660	Row164660	304.03402	3.082550000000001	missing	mcescaf	pluskal_nencka_mce_5000_D20_id
QGMMAOZSYZRLNH-UHFFFAOYSA-N	QGMMAOZSYZRLNH	COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1	COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1	1216967-55-3	"1216967-55-3;Row97214;N-(2-(dimethylamino)ethyl)-2-((4-methoxyphenyl)thio)-N-(4-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride;N-[2-(DIMETHYLAMINO)ETHYL]-2-[(4-METHOXYPHENYL)SULFANYL]-N-(4-METHYL-1,3-BENZOTHIAZOL-2-YL)ACETAMIDE HYDROCHLORIDE;AKOS026683213;VU0500789-1;SR-01000916653;SR-01000916653-1;F2816-0050;""N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride"""	415.138819	2.866060000000001	positive	mcescaf	pluskal_nencka_mce_5000_D20_id
PONNJJHIKLFESH-UHFFFAOYSA-N	PONNJJHIKLFESH	CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(N3CCCC(CN4CCCC4)C3)nc2)cc1	CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(N3CCCC(CN4CCCC4)C3)nc2)cc1	5-[4-(PROPAN-2-YL)BENZENESULFONAMIDO]-2-{3-[(PYRROLIDIN-1-YL)METHYL]PIPERIDIN-1-YL}PYRIDINE-3-CARBOXYLIC ACID	5-[4-(PROPAN-2-YL)BENZENESULFONAMIDO]-2-{3-[(PYRROLIDIN-1-YL)METHYL]PIPERIDIN-1-YL}PYRIDINE-3-CARBOXYLIC ACID;AKOS021754977	486.230077	3.0375500000000013	both	mcescaf	pluskal_nencka_mce_5000_D21_id
BBNRDFUUDGBUPW-UHFFFAOYSA-N	BBNRDFUUDGBUPW	CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)sc(-c3nc(C)c(C)s3)c2)C1	CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)sc(-c3nc(C)c(C)s3)c2)C1	ETHYL 1-{[5-(4,5-DIMETHYL-1,3-THIAZOL-2-YL)-2-METHYLTHIOPHEN-3-YL]SULFONYL}PIPERIDINE-3-CARBOXYLATE	ETHYL 1-{[5-(4,5-DIMETHYL-1,3-THIAZOL-2-YL)-2-METHYLTHIOPHEN-3-YL]SULFONYL}PIPERIDINE-3-CARBOXYLATE;HMS3552L18;AKOS001579256;AKOS021791464;BRD-A70097219-001-01-3	428.08982	3.108500000000002	positive	mcescaf	pluskal_nencka_mce_5000_D21_id
SPZLAEBRGKIAMX-UHFFFAOYSA-N	SPZLAEBRGKIAMX	Cc1c(NS(C)(=O)=O)c(C)c(S(=O)(=O)N2CCc3ccccc32)cc1	Cc1c(NS(C)(=O)=O)c(C)c(S(=O)(=O)N2CCc3ccccc32)cc1	N-[3-(2,3-dihydro-1H-indol-1-ylsulfonyl)-2,6-dimethylphenyl]methanesulfonamide	N-[3-(2,3-dihydro-1H-indol-1-ylsulfonyl)-2,6-dimethylphenyl]methanesulfonamide;STK130162;AKOS003277976;N-[3-(2,3-dihydroindol-1-ylsulfonyl)-2,6-dimethylphenyl]methanesulfonamide;AO-080/42479274;Row195653	380.086449	1.39298	both	mcescaf	pluskal_nencka_mce_5000_D21_id
AZYRQYLZPXVPSJ-UHFFFAOYSA-N	AZYRQYLZPXVPSJ	CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21	CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21	3-[4-(3,5-DIFLUOROBENZOYL)PIPERAZIN-1-YL]-1-PROPYL-1,2-DIHYDROQUINOXALIN-2-ONE	3-[4-(3,5-DIFLUOROBENZOYL)PIPERAZIN-1-YL]-1-PROPYL-1,2-DIHYDROQUINOXALIN-2-ONE;AKOS021781152	412.171082	3.0832500000000014	positive	mcescaf	pluskal_nencka_mce_5000_D21_id
LPNOYCNHIDLOGP-UHFFFAOYSA-N	LPNOYCNHIDLOGP	Cc1cc(F)cnc1C(=O)Nc1nc(C)c(C(=O)N(C)C)s1	Cc1cc(F)cnc1C(=O)Nc1nc(C)c(C(=O)N(C)C)s1	2415621-49-5	2415621-49-5;N-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-5-fluoro-3-methylpyridine-2-carboxamide;AKOS040726091;2-[(5-Fluoro-3-methylpyridine-2-carbonyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide;Row98498	322.089975	1.64869	positive	mcescaf	pluskal_nencka_mce_5000_D21_id
GOTHVFWGLRLJRV-UHFFFAOYSA-N	GOTHVFWGLRLJRV	COc1cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)cc(OC)c1	COc1cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)cc(OC)c1	2-[(4,6,7-trimethyl-2-quinazolinyl)sulfanyl]ethyl 3,5-dimethoxybenzoate	2-[(4,6,7-trimethyl-2-quinazolinyl)sulfanyl]ethyl 3,5-dimethoxybenzoate;371136-16-2;2-(4,6,7-trimethylquinazolin-2-yl)sulfanylethyl 3,5-dimethoxybenzoate;2-[(4,6,7-trimethylquinazolin-2-yl)sulfanyl]ethyl 3,5-dimethoxybenzoate;STK074912;AKOS001664296;EU-0045749;AJ-292/40930736;SR-01000498942;SR-01000498942-1;Z56833844;Row140957	412.145678	2.8412700000000006	positive	mcescaf	pluskal_nencka_mce_5000_D21_id
MIUKXQLUAYGHTD-UHFFFAOYSA-N	MIUKXQLUAYGHTD	CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1	CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1	ethyl 6-bromo-8-(sec-butylamino)imidazo[1,2-a]pyrazine-2-carboxylate	ethyl 6-bromo-8-(sec-butylamino)imidazo[1,2-a]pyrazine-2-carboxylate;AKOS024321176;ethyl 6-bromo-8-(butan-2-ylamino)imidazo[1,2-a]pyrazine-2-carboxylate;Row163455	340.053488	2.2293700000000003	positive	mcescaf	pluskal_nencka_mce_5000_D21_id
BKEOZIDDOGZGNN-UHFFFAOYSA-N	BKEOZIDDOGZGNN	O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1	O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1	4-(3,5-dichloroanilino)-2H-chromen-2-one	4-(3,5-dichloroanilino)-2H-chromen-2-one;Oprea1_617782;4-(3,5-dichloroanilino)chromen-2-one;AI-204/31681063;Row138533	305.001034	4.553650000000002	both	mcescaf	pluskal_nencka_mce_5000_D21_id
FORBXGROTPOMEH-UHFFFAOYSA-N	FORBXGROTPOMEH	O=C(O)c1cc(Br)nn1-c1c(Cl)cccn1	O=C(O)c1cc(Br)nn1-c1c(Cl)cccn1	500011-86-9	500011-86-9;3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid;3-BROMO-1-(3-CHLORO-2-PYRIDINYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID;5-bromo-2-(3-chloropyridin-2-yl)pyrazole-3-carboxylic Acid;1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-;3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylicacid;MFCD08689880;C9H5BrClN3O2;3-Bromo-1-(3-chloro-2-pyridyl)pyrazole-5-carboxylic Acid;EC 481-150-8;SCHEMBL535475;DTXSID30469045;FORBXGROTPOMEH-UHFFFAOYSA-N;3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic ac ID;AKOS016003849;AC-9013;OL10214;DS-16356;SY032087;CS-0046975;FT-0750435;EN300-373494;J-511782;Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid;3-bromo-1-(3- chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid;3-bromo-1-(3-chloro- 2-pyridinyl)-1H-pyrazole-5-carboxylic acid;5-Bromo-2-(3-chloro-pyridin-2-yl)-2H-pyrazole-3-carboxylic acid;5-Bromo-2-(3-chloropyridin-2-yl)-2H-pyrazole-3-carboxylic acid	300.925366	2.1366799999999992	negative	mcescaf	pluskal_nencka_mce_5000_D22_id
WHZIGDWRRZTWJR-UHFFFAOYSA-N	WHZIGDWRRZTWJR	N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1	N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1	3-(4-cyanophenyl)-N-((1-(pyridin-2-yl)pyrrolidin-2-yl)methyl)propanamide	3-(4-cyanophenyl)-N-((1-(pyridin-2-yl)pyrrolidin-2-yl)methyl)propanamide;2034353-60-9;3-(4-cyanophenyl)-N-[(1-pyridin-2-ylpyrrolidin-2-yl)methyl]propanamide;3-(4-cyanophenyl)-N-{[1-(pyridin-2-yl)pyrrolidin-2-yl]methyl}propanamide;AKOS025315282;F6443-7248;Row66596	334.179361	2.18105	both	mcescaf	pluskal_nencka_mce_5000_D22_id
TUJLPRBZDNVLJR-UHFFFAOYSA-N	TUJLPRBZDNVLJR	COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1	COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1	1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione	1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione;313378-56-2;1-(3,4-dimethoxyphenethyl)-3-(4-(4-fluorophenyl)piperazin-1-yl)pyrrolidine-2,5-dione;STK391904;AKOS001744872;AKOS016322227;EU-0051905;VU0103802-2;SR-01000918774;SR-01000918774-1;F3325-0110;Row93358	441.206385	0.9749600000000008	positive	mcescaf	pluskal_nencka_mce_5000_D22_id
YFRHLEFTDXPVOE-UHFFFAOYSA-N	YFRHLEFTDXPVOE	Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12	Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12	1705882-34-3	1705882-34-3;1'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one;1'-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one;AKOS025091856;F6443-4396;1'-(1,3,5-trimethylpyrazol-4-yl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one;Row66154	375.125277	1.56049	positive	mcescaf	pluskal_nencka_mce_5000_D22_id
YXZHTBBAGOGAJL-UHFFFAOYSA-N	YXZHTBBAGOGAJL	CNC(=O)CN(C)c1ncncc1-c1nc(-c2ccccc2F)no1	CNC(=O)CN(C)c1ncncc1-c1nc(-c2ccccc2F)no1	2034512-05-3	2034512-05-3;2-((5-(3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl)(methyl)amino)-N-methylacetamide;2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl}(methyl)amino)-N-methylacetamide;2-[[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]-methylamino]-N-methylacetamide;AKOS026687552;F6240-7763;Row85892	342.124052	0.3742500000000002	positive	mcescaf	pluskal_nencka_mce_5000_D22_id
VYPKVACBNNLRAS-UHFFFAOYSA-N	VYPKVACBNNLRAS	O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2	O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2	872590-61-9	872590-61-9;3-(3-fluorophenyl)-6-(pyridin-3-ylmethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one;3-(3-fluorophenyl)-6-[(pyridin-3-yl)methyl]-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one;3-(3-fluorophenyl)-6-(pyridin-3-ylmethyl)triazolo[4,5-d]pyrimidin-7-one;AKOS024615818;CCG-307556;SR-01000018402;SR-01000018402-1;F1876-0101;Row77782	322.097837	1.7863499999999997	both	mcescaf	pluskal_nencka_mce_5000_D22_id
FHBPTCDDEHZDPN-UHFFFAOYSA-N	FHBPTCDDEHZDPN	CCN1CCc2c(C1)sc(NC(=O)C1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)n2	CCN1CCc2c(C1)sc(NC(=O)C1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)n2	1-[(5-CHLORO-2-THIENYL)SULFONYL]-N~4~-(5-ETHYL-4,5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)-4-PIPERIDINECARBOXAMIDE	1-[(5-CHLORO-2-THIENYL)SULFONYL]-N~4~-(5-ETHYL-4,5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)-4-PIPERIDINECARBOXAMIDE;MFCD11986280;AKOS004944837;1-[(5-chlorothiophen-2-yl)sulfonyl]-N-{5-ethyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}piperidine-4-carboxamide	474.062081	2.677360000000001	both	mcescaf	pluskal_nencka_mce_5000_D22_id
XYVRPQZLRZHBRW-UHFFFAOYSA-N	XYVRPQZLRZHBRW	CCOC(=O)c1c(C)oc2c1c(Cl)c(C=NC(C)(C)C)cc2	CCOC(=O)c1c(C)oc2c1c(Cl)c(C=NC(C)(C)C)cc2	Ethyl 5-[(tert-butylimino)methyl]-4-chloro-2-methylbenzo[b]furan-3-carboxylate	Ethyl 5-[(tert-butylimino)methyl]-4-chloro-2-methylbenzo[b]furan-3-carboxylate;XYVRPQZLRZHBRW-DJKKODMXSA-N;STL574738;AKOS037627912;ethyl 5-(tert-butyliminomethyl)-4-chloro-2-methyl-1-benzofuran-3-carboxylate;Benzofuran-3-carboxylic acid, 5-(tert-butyliminomethyl)-4-chloro-2-methyl-, ethyl ester;ethyl 5-[(E)-(tert-butylimino)methyl]-4-chloro-2-methyl-1-benzofuran-3-carboxylate;Ethyl 4-chloro-5-((E)-([(E)-1,1-dimethylethyl]imino)methyl)-2-methyl-1-benzofuran-3-carboxylate #;Row114971	321.113171	4.196170000000003	missing	mcescaf	pluskal_nencka_mce_5000_D22_id
ZREHFBPNVPTQSW-UHFFFAOYSA-N	ZREHFBPNVPTQSW	Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21	Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21	4-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-1,3-dihydroquinoxalin-2-one	4-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-1,3-dihydroquinoxalin-2-one;4-[(4-tert-butyl-2,6-dimethylphenyl)sulfonyl]-3,4-dihydro-2(1H)-quinoxalinone;432518-78-0;Oprea1_261508;MLS000690057;CHEMBL1586693;DTXSID001320825;HMS2756P18;AKOS001155039;SMR000298785;AB00120351-01;AP-845/41788970;Z45559050;4-(4-tert-butyl-2,6-dimethylbenzenesulfonyl)-1,2,3,4-tetrahydroquinoxalin-2-one;Row221057	372.150764	2.7149800000000006	both	mcescaf	pluskal_nencka_mce_5000_E3_id
XFAXLQJMFNJSAN-UHFFFAOYSA-N	XFAXLQJMFNJSAN	O=C(NCC1CCCO1)N1CC2CN(c3nnc(-c4ccccc4)cc3)CC2C1	O=C(NCC1CCCO1)N1CC2CN(c3nnc(-c4ccccc4)cc3)CC2C1	2415564-10-0	2415564-10-0;N-[(oxolan-2-yl)methyl]-5-(6-phenylpyridazin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide;AKOS039067175;Row69302	393.216475	1.6395699999999995	both	mcescaf	pluskal_nencka_mce_5000_E3_id
WPDCZDJNPVPDTR-UHFFFAOYSA-N	WPDCZDJNPVPDTR	NC(=O)c1cc(Oc2ccc(Br)cc2)nc2ccccc12	NC(=O)c1cc(Oc2ccc(Br)cc2)nc2ccccc12	2-(4-bromophenoxy)quinoline-4-carboxamide	2-(4-bromophenoxy)quinoline-4-carboxamide;Oprea1_657105;Oprea1_817978;STK325646;AKOS001678521;CCG-112657;2-(4-bromophenoxy)-4-quinolinecarboxamide;AG-690/15441463;SR-01000500211;SR-01000500211-1;Row129304	342.00039	2.480550000000001	both	mcescaf	pluskal_nencka_mce_5000_E3_id
PBMFKUSIJHXOBV-UHFFFAOYSA-N	PBMFKUSIJHXOBV	COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2	COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2	898455-09-9	898455-09-9;N-(3-methoxypropyl)-1-methyl-2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide;N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-triene-6-sulfonamide;MLS001167849;CHEMBL3560958;HMS2962K04;AKOS024668497;SMR000641715;F2667-0104;N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide;Row71035	338.130028	0.79966	negative	mcescaf	pluskal_nencka_mce_5000_E3_id
PMNLXWFBCJLZRV-UHFFFAOYSA-N	PMNLXWFBCJLZRV	Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1	Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1	N-{2,2-dimethyl-3-[(5-methyl-2-furoyl)amino]propyl}-5-methyl-2-furamide	N-{2,2-dimethyl-3-[(5-methyl-2-furoyl)amino]propyl}-5-methyl-2-furamide;STK433364;AKOS003306729;N-[2,2-dimethyl-3-[(5-methylfuran-2-carbonyl)amino]propyl]-5-methylfuran-2-carboxamide;NCGC00319707-01;AB01316640-02;AK-968/13411945;SR-01000254836;SR-01000254836-1;N,N'-(2,2-DIMETHYL-1,3-PROPANEDIYL)BIS(5-METHYL-2-FURAMIDE);N,N'-(2,2-dimethylpropane-1,3-diyl)bis(5-methylfuran-2-carboxamide);Row153464	318.157957	2.456600000000001	positive	mcescaf	pluskal_nencka_mce_5000_E3_id
XINNNPWIWCPFCE-UHFFFAOYSA-N	XINNNPWIWCPFCE	Fc1ccc(-n2ncc3c(SCc4ccccn4)ncnc32)cc1	Fc1ccc(-n2ncc3c(SCc4ccccn4)ncnc32)cc1	872860-12-3	872860-12-3;1-(4-fluorophenyl)-4-((pyridin-2-ylmethyl)thio)-1H-pyrazolo[3,4-d]pyrimidine;1-(4-fluorophenyl)-4-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidine;2-({[1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}methyl)pyridine;F1874-0558;AKOS001360186;SR-01000018358;SR-01000018358-1;Z226999854;Row82545	337.079745	2.8607500000000003	positive	mcescaf	pluskal_nencka_mce_5000_E3_id
XMBDNUCEYVIHJR-UHFFFAOYSA-N	XMBDNUCEYVIHJR	COc1c(OC)cc2c(c1)CCN(C(=O)NC(C)C(=O)NCc1ccccn1)C2c1ccc(F)cc1	COc1c(OC)cc2c(c1)CCN(C(=O)NC(C)C(=O)NCc1ccccn1)C2c1ccc(F)cc1	Row192492	Row192492	492.217284	2.456240000000001	both	mcescaf	pluskal_nencka_mce_5000_E3_id
HAZAWDPYLPMHKM-UHFFFAOYSA-N	HAZAWDPYLPMHKM	COc1ccccc1CNc1nccc(-n2nc(C)cc2C)n1	COc1ccccc1CNc1nccc(-n2nc(C)cc2C)n1	4-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-N-[(2-METHOXYPHENYL)METHYL]PYRIMIDIN-2-AMINE	4-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-N-[(2-METHOXYPHENYL)METHYL]PYRIMIDIN-2-AMINE;AKOS021898060	309.15896	1.7026799999999995	positive	mcescaf	pluskal_nencka_mce_5000_E3_id
LQJWTATVMFGPMN-UHFFFAOYSA-N	LQJWTATVMFGPMN	OCCCN1CCN(c2c3ccc(Cl)cc3ncc2)CC1	OCCCN1CCN(c2c3ccc(Cl)cc3ncc2)CC1	3-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]-1-propanol	3-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]-1-propanol;Oprea1_313997;AN-740/37278024;3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propan-1-ol;Row189348	305.12949	1.58357	positive	mcescaf	pluskal_nencka_mce_5000_E4_id
KNISYJGXVLSADL-UHFFFAOYSA-N	KNISYJGXVLSADL	Cc1cc(COc2coc(CSc3nncn3C)cc2=O)c(C)cc1	Cc1cc(COc2coc(CSc3nncn3C)cc2=O)c(C)cc1	899951-95-2	899951-95-2;5-((2,5-dimethylbenzyl)oxy)-2-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4H-pyran-4-one;5-[(2,5-dimethylphenyl)methoxy]-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4H-pyran-4-one;AKOS024677560;VU0496573-1;AB00681419-01;SR-01000916031;SR-01000916031-1;F2757-0074;Row82195	357.114712	3.367070000000002	positive	mcescaf	pluskal_nencka_mce_5000_E4_id
WHKHWGYOAZVJSG-UHFFFAOYSA-N	WHKHWGYOAZVJSG	CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1	CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1	AKOS000278885	AKOS000278885;AU-059/43521853;N-[3-(2,4-difluorophenoxy)-2-thienyl]methanesulfonamide;Row239808	304.999192	1.8846700000000003	negative	mcescaf	pluskal_nencka_mce_5000_E4_id
SPSLWYHBBWMUQH-UHFFFAOYSA-N	SPSLWYHBBWMUQH	CC(=O)Nc1c2c3c(ccc2ccc1)OCN(Cc1ccccc1)C3	CC(=O)Nc1c2c3c(ccc2ccc1)OCN(Cc1ccccc1)C3	N-(2-benzyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazin-10-yl)acetamide	N-(2-benzyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazin-10-yl)acetamide;SPSLWYHBBWMUQH-UHFFFAOYSA-N;N-(2-benzyl-1,3-dihydrobenzo[f][1,3]benzoxazin-10-yl)acetamide;STK665070;AKOS003390263;AO-080/43441686;N-{2-BENZYL-1H,2H,3H-NAPHTHO[1,2-E][1,3]OXAZIN-10-YL}ACETAMIDE;Acetamide, N-[2,3-dihydro-2-(phenylmethyl)-1H-naphtho[1,2-e][1,3]oxazin-10-yl]-;Row196492	332.152478	2.769440000000001	positive	mcescaf	pluskal_nencka_mce_5000_E4_id
YPGPFRUIQCLVIP-UHFFFAOYSA-N	YPGPFRUIQCLVIP	Cc1cc2c(cc1)[nH]c(-c1nc(CCN(C)C(=O)c3cc(Br)cnc3)no1)c2	Cc1cc2c(cc1)[nH]c(-c1nc(CCN(C)C(=O)c3cc(Br)cnc3)no1)c2	5-BROMO-N-METHYL-N-{2-[5-(5-METHYL-1H-INDOL-2-YL)-1,2,4-OXADIAZOL-3-YL]ETHYL}PYRIDINE-3-CARBOXAMIDE	5-BROMO-N-METHYL-N-{2-[5-(5-METHYL-1H-INDOL-2-YL)-1,2,4-OXADIAZOL-3-YL]ETHYL}PYRIDINE-3-CARBOXAMIDE;AKOS021908211;BRD-K03587813-001-01-3	439.064387	3.0259500000000017	both	mcescaf	pluskal_nencka_mce_5000_E4_id
QWBMFTKGYLBWRO-UHFFFAOYSA-N	QWBMFTKGYLBWRO	Cc1ccccc1NC(=O)N1CC2CN(C3CC(=O)N(C)C(=O)N3)CC2C1	Cc1ccccc1NC(=O)N1CC2CN(C3CC(=O)N(C)C(=O)N3)CC2C1	2415568-66-8	2415568-66-8;5-(1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-N-(2-methylphenyl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide;Row64135	371.19574	0.8530000000000006	missing	mcescaf	pluskal_nencka_mce_5000_E4_id
WTLXQYKLIMSRJP-UHFFFAOYSA-N	WTLXQYKLIMSRJP	CC(C)c1nc(NCCCN(C)C)c(C#N)c2c1CCCC2	CC(C)c1nc(NCCCN(C)C)c(C#N)c2c1CCCC2	3-{[3-(dimethylamino)propyl]amino}-1-(propan-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile	3-{[3-(dimethylamino)propyl]amino}-1-(propan-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile;3-[3-(dimethylamino)propylamino]-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile;904006-63-9;STK609653;AKOS005545152;NCGC00299771-01;AB01299050-01;AO-022/43453105;3-{[3-(dimethylamino)propyl]amino}-1-isopropyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile;Row192796	300.231397	2.7196300000000013	positive	mcescaf	pluskal_nencka_mce_5000_E4_id
IITQBZYPMZEOLZ-UHFFFAOYSA-N	IITQBZYPMZEOLZ	Cc1nc(NC2CCN(C3CCOCC3)C2)c2c3c(CCCC3)sc2n1	Cc1nc(NC2CCN(C3CCOCC3)C2)c2c3c(CCCC3)sc2n1	2640960-20-7	2640960-20-7;5-methyl-N-[1-(oxan-4-yl)pyrrolidin-3-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-amine;AKOS040862390;Row96059	372.198383	2.5705600000000004	positive	mcescaf	pluskal_nencka_mce_5000_E4_id
XGTDEUHICAOTRE-UHFFFAOYSA-N	XGTDEUHICAOTRE	CCCCN(CC)c1c2cc(Br)ccc2ncn1	CCCCN(CC)c1c2cc(Br)ccc2ncn1	6-bromo-N-butyl-N-ethylquinazolin-4-amine	6-bromo-N-butyl-N-ethylquinazolin-4-amine;ChemDiv2_003974;Oprea1_635744;SCHEMBL13621685;HMS1380E14;NSC727845;AKOS001645988;NSC-727845;IDI1_002689;SR-01000485107;SR-01000485107-1;Z728943310;N4-butyl-N4-methyl-6-bromo-4-quinazolinamine 6-bromo-4-quinazolinyl(butyl)methylamine;Row233868	307.06841	3.209670000000002	positive	mcescaf	pluskal_nencka_mce_5000_E5_id
FHSFHEQYGOMGMG-UHFFFAOYSA-N	FHSFHEQYGOMGMG	O=S1(=O)C=C(Sc2ccc(Cl)cc2)c2ccccc21	O=S1(=O)C=C(Sc2ccc(Cl)cc2)c2ccccc21	3-[(4-chlorophenyl)sulfanyl]-1-benzothiophene 1,1-dioxide	3-[(4-chlorophenyl)sulfanyl]-1-benzothiophene 1,1-dioxide;3-(4-chlorophenyl)sulfanyl-1-benzothiophene 1,1-dioxide;28494-45-3;STK226453;AKOS003600799;PD148355;AP-853/41543800;Row221282	307.973249	3.9472700000000014	missing	mcescaf	pluskal_nencka_mce_5000_E5_id
KXBQXMIYDWFTGS-UHFFFAOYSA-N	KXBQXMIYDWFTGS	Cn1ccc2c1cccc2OCC(=O)NCCNc1ncccn1	Cn1ccc2c1cccc2OCC(=O)NCCNc1ncccn1	2-[(1-methyl-1H-indol-4-yl)oxy]-N-[2-(2-pyrimidinylamino)ethyl]acetamide	2-[(1-methyl-1H-indol-4-yl)oxy]-N-[2-(2-pyrimidinylamino)ethyl]acetamide;EiM08-38365;STL423963;AKOS025258972;AO-022/43513613;2-[(1-methyl-1H-indol-4-yl)oxy]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide;Row194455	325.153875	0.30396	positive	mcescaf	pluskal_nencka_mce_5000_E5_id
PPJRAUBNRWSSSF-UHFFFAOYSA-N	PPJRAUBNRWSSSF	Brc1cnc(OC2(c3nccs3)COC2)nc1	Brc1cnc(OC2(c3nccs3)COC2)nc1	AT-159/43484340	AT-159/43484340;5-bromo-2-{[3-(1,3-thiazol-2-yl)-3-oxetanyl]oxy}pyrimidine;Row239071	312.95206	1.4829799999999995	positive	mcescaf	pluskal_nencka_mce_5000_E5_id
DJDFHKVJPZXTOW-UHFFFAOYSA-N	DJDFHKVJPZXTOW	Cc1c(C)cc(N2CC(NC(=O)N(C)C3CCN(C)CC3)CC2=O)cc1	Cc1c(C)cc(N2CC(NC(=O)N(C)C3CCN(C)CC3)CC2=O)cc1	894026-59-6	894026-59-6;3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea;3-(1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea;F2024-0543;HMS1655P18;AKOS024622973;Row73102	358.236876	1.6543099999999995	both	mcescaf	pluskal_nencka_mce_5000_E5_id
WKHCZTZSBPFOGB-UHFFFAOYSA-N	WKHCZTZSBPFOGB	CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc(C)s2)C1c1ccncc1	CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc(C)s2)C1c1ccncc1	627888-41-9	627888-41-9;1-(3-(diethylamino)propyl)-4-(2,4-dimethylthiazole-5-carbonyl)-3-hydroxy-5-(pyridin-4-yl)-1H-pyrrol-2(5H)-one;1-[3-(diethylamino)propyl]-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3-hydroxy-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one;AKOS002222327;AKOS016098627;1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one;Z57389673;F3226-1981;(E)-{1-[3-(diethylammonio)propyl]-4,5-dioxo-2-(pyridin-4-yl)pyrrolidin-3-ylidene}(2,4-dimethyl-1,3-thiazol-5-yl)methanolate;Row191752;STL044511;AKOS005698009;1-[3-(diethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-4-yl-2H-pyrrol-4-olate	428.188212	3.2463000000000024	both	mcescaf	pluskal_nencka_mce_5000_E5_id
KWHJSHCYHRKQMK-UHFFFAOYSA-N	KWHJSHCYHRKQMK	COc1c(OC)cc2c(N3CCc4c(ccs4)C3)ncnc2c1	COc1c(OC)cc2c(N3CCc4c(ccs4)C3)ncnc2c1	6,7-dimethoxy-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}quinazoline	6,7-dimethoxy-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}quinazoline;2468874-23-7;AKOS040725069;F6755-5466;Row100363	327.104148	1.42793	positive	mcescaf	pluskal_nencka_mce_5000_E5_id
RDXYFCDWYSRNRC-UHFFFAOYSA-N	RDXYFCDWYSRNRC	COc1c(Br)cc(CN(C)C2CCN(C)CC2)cc1	COc1c(Br)cc(CN(C)C2CCN(C)CC2)cc1	Oprea1_342706	Oprea1_342706;Oprea1_484669;N-(3-bromo-4-methoxybenzyl)-N,1-dimethyl-4-piperidinamine;N-[(3-bromo-4-methoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine;AKOS009027951;SR-01000202136;SR-01000202136-1;Row124956	326.099375	2.4665800000000004	missing	mcescaf	pluskal_nencka_mce_5000_E5_id
VZWBFVDYUIMNSD-UHFFFAOYSA-N	VZWBFVDYUIMNSD	CCNC(=O)c1c(C)n(-c2ncc(-c3nc(CC)no3)cc2)nc1	CCNC(=O)c1c(C)n(-c2ncc(-c3nc(CC)no3)cc2)nc1	N-ETHYL-1-[5-(3-ETHYL-1,2,4-OXADIAZOL-5-YL)PYRIDIN-2-YL]-5-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE	N-ETHYL-1-[5-(3-ETHYL-1,2,4-OXADIAZOL-5-YL)PYRIDIN-2-YL]-5-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE;AKOS021877211	326.149124	1.2036599999999995	positive	mcescaf	pluskal_nencka_mce_5000_E6_id
QGHFTIKMLOOOSM-UHFFFAOYSA-N	QGHFTIKMLOOOSM	Fc1cc2c(nc1)n(Cc1ccccc1F)nc2I	Fc1cc2c(nc1)n(Cc1ccccc1F)nc2I	5-Fluoro-1-(2-fluorobenzyl)-3-iodo-1H-pyrazolo[3,4-b]pyridine	5-Fluoro-1-(2-fluorobenzyl)-3-iodo-1H-pyrazolo[3,4-b]pyridine;1350653-24-5;5-fluoro-1-[(2-fluorophenyl)methyl]-3-iodopyrazolo[3,4-b]pyridine;5-fluoro-1-[(2-fluorophenyl)methyl]-3-iodo-1H-pyrazolo[3,4-b]pyridine;SCHEMBL174461;C13H8F2IN3;QGHFTIKMLOOOSM-UHFFFAOYSA-N;MFCD28502338;AKOS032946396;SB17646;BS-15199;CS-0059454;C91167;5-Fluoro-1-(2-fluorobenzyl)-3 -iodo- 1H-pyrazolo[3,4-b]pyridine	370.973102	2.8792700000000018	missing	mcescaf	pluskal_nencka_mce_5000_E6_id
OOPOTYRNIFOUMI-UHFFFAOYSA-N	OOPOTYRNIFOUMI	O=C(Cn1c(=O)n2nc(-c3cc(F)ccc3)nc2c2ccccc21)c1cc(Cl)ccc1	O=C(Cn1c(=O)n2nc(-c3cc(F)ccc3)nc2c2ccccc21)c1cc(Cl)ccc1	HMS3524D11	HMS3524D11;AKOS021968574;F6548-3125;6-(2-(3-chlorophenyl)-2-oxoethyl)-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one;6-[2-(3-chlorophenyl)-2-oxoethyl]-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-one;6-[2-(3-chlorophenyl)-2-oxoethyl]-2-(3-fluorophenyl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one;1189896-50-1;Row103305;6-[2-(3-chlorophenyl)-2-oxoethyl]-2-(3-fluorophenyl)-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one;6-[2-(3-chlorophenyl)-2-oxoethyl]-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one	432.078932	4.209130000000004	both	mcescaf	pluskal_nencka_mce_5000_E6_id
JUHRWLDZCAMRJX-UHFFFAOYSA-N	JUHRWLDZCAMRJX	CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1	CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1	1-{[4-(5-ETHYL-1,2,4-OXADIAZOL-3-YL)THIOPHEN-2-YL]SULFONYL}-N-(4-METHYLCYCLOHEXYL)PIPERIDINE-3-CARBOXAMIDE	1-{[4-(5-ETHYL-1,2,4-OXADIAZOL-3-YL)THIOPHEN-2-YL]SULFONYL}-N-(4-METHYLCYCLOHEXYL)PIPERIDINE-3-CARBOXAMIDE;HMS3545I22;AKOS005036879	466.170847	2.913360000000001	both	mcescaf	pluskal_nencka_mce_5000_E6_id
LXAQRXWCLZMBMI-UHFFFAOYSA-N	LXAQRXWCLZMBMI	CCN(C(=O)Cn1nc(-c2cc(C)c(C)cc2)ccc1=O)c1ccccc1	CCN(C(=O)Cn1nc(-c2cc(C)c(C)cc2)ccc1=O)c1ccccc1	1252903-52-8	1252903-52-8;2-(3-(3,4-dimethylphenyl)-6-oxopyridazin-1(6H)-yl)-N-ethyl-N-phenylacetamide;2-[3-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-ethyl-N-phenylacetamide;2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1(6H)-yl]-N-ethyl-N-phenylacetamide;STL030853;AKOS005682459;F6609-1322;2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]-N-ethyl-N-phenylacetamide;Row91800	361.179027	3.6100800000000026	positive	mcescaf	pluskal_nencka_mce_5000_E6_id
XHKCNJKJHMXOPN-UHFFFAOYSA-N	XHKCNJKJHMXOPN	Cc1coc(NC(=O)c2c(N)c3c(C(F)(F)F)c4c(CCC4)nc3s2)n1	Cc1coc(NC(=O)c2c(N)c3c(C(F)(F)F)c4c(CCC4)nc3s2)n1	AKOS003682721	AKOS003682721;3-amino-N-(4-methyl-1,3-oxazol-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide;6-amino-N-(4-methyl-1,3-oxazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;Row164481	382.071131	2.4715300000000004	both	mcescaf	pluskal_nencka_mce_5000_E6_id
RVMBMGCKIPUVOJ-UHFFFAOYSA-N	RVMBMGCKIPUVOJ	CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12	CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12	422532-69-2	422532-69-2;N-(sec-butyl)-2-((4-(butylamino)quinazolin-2-yl)thio)acetamide;N-(butan-2-yl)-2-{[4-(butylamino)quinazolin-2-yl]sulfanyl}acetamide;ChemDiv1_013762;HMS626B12;N-butan-2-yl-2-[4-(butylamino)quinazolin-2-yl]sulfanylacetamide;AKOS026703648;SR-01000565450;SR-01000565450-1;F6548-4482;Row79898	346.182732	2.931560000000001	positive	mcescaf	pluskal_nencka_mce_5000_E6_id
LECNZVAZHBNWOK-VCHYOVAHSA-N	LECNZVAZHBNWOK	Cc1nc(C=NNc2nnc3c4ccccc4n(C)c3n2)ccc1	Cc1nc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)ccc1	6-methyl-2-pyridinecarbaldehyde (5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone	6-methyl-2-pyridinecarbaldehyde (5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone;AKOS000357367;AK-968/36945060;5-methyl-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine;Row156559	317.138893	1.31905	positive	mcescaf	pluskal_nencka_mce_5000_E6_id
UGHVTLDBXFIOHI-UHFFFAOYSA-N	UGHVTLDBXFIOHI	Cc1c(C(=O)NC2CC2)sc(Nc2ncc(Cl)cc2)n1	Cc1c(C(=O)NC2CC2)sc(Nc2ncc(Cl)cc2)n1	2-[(5-chloropyridin-2-yl)amino]-N-cyclopropyl-4-methyl-1,3-thiazole-5-carboxamide	2-[(5-chloropyridin-2-yl)amino]-N-cyclopropyl-4-methyl-1,3-thiazole-5-carboxamide;AKOS021882223	308.04986	2.26508	missing	mcescaf	pluskal_nencka_mce_5000_E7_id
XRPKLMRFQZMVNO-UHFFFAOYSA-N	XRPKLMRFQZMVNO	CCNC(=O)c1nc(C(=O)NC(C)c2ccc(C)cc2)cs1	CCNC(=O)c1nc(C(=O)NC(C)c2ccc(C)cc2)cs1	N2-ETHYL-N4-[1-(4-METHYLPHENYL)ETHYL]-1,3-THIAZOLE-2,4-DICARBOXAMIDE	N2-ETHYL-N4-[1-(4-METHYLPHENYL)ETHYL]-1,3-THIAZOLE-2,4-DICARBOXAMIDE;AKOS021929573	317.119798	2.4733800000000006	both	mcescaf	pluskal_nencka_mce_5000_E7_id
XIZOMYNUUGZRNX-UHFFFAOYSA-N	XIZOMYNUUGZRNX	Fc1ccc(-c2nc3c(ccc(N=Cc4ccncc4)c3)o2)cc1	Fc1ccc(-c2nc3c(ccc(N=Cc4ccncc4)c3)o2)cc1	2-(4-fluorophenyl)-N-[(E)-pyridin-4-ylmethylidene]-1,3-benzoxazol-5-amine	2-(4-fluorophenyl)-N-[(E)-pyridin-4-ylmethylidene]-1,3-benzoxazol-5-amine;Oprea1_268991;MFCD00732616;STK747209;AKOS001712066;N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-pyridin-4-ylmethanimine;SR-01000116150;SR-01000116150-1;N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-N-(4-pyridinylmethylene)amine;Row116647	317.09644	3.5357400000000023	missing	mcescaf	pluskal_nencka_mce_5000_E7_id
IBCBDMODPBZCBG-UHFFFAOYSA-N	IBCBDMODPBZCBG	O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1	O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1	7,8-dihydro[1,4]thiazino[4,3,2-gh]purin-7-ylmethyl 2-naphthyl sulfone	7,8-dihydro[1,4]thiazino[4,3,2-gh]purin-7-ylmethyl 2-naphthyl sulfone;697246-09-6;7-[(naphthalen-2-ylsulfonyl)methyl]-7,8-dihydro[1,4]thiazino[4,3,2-gh]purine;11-(naphthalen-2-ylsulfonylmethyl)-9-thia-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;BAS 08317390;ChemDiv2_005034;MLS000035307;CHEMBL1873720;HMS1383E18;HMS2361M18;STK522229;AKOS000639462;AKOS022146458;CCG-119501;IDI1_003749;SMR000014907;AP-853/42402796;7-(2-naphthylsulfonylmethyl)-7,8-dihydro[1,4]-thiazino[4,3,2-gh]purine;3-(Naphthalene-2-sulfonylmethyl)-3,4-dihydro-5-thia-1,2a,6,8-tetraaza-acenaphthylene;7,8-DIHYDRO[1,4]THIAZINO[4,3,2-GH]PURIN-7-YLMETHYL (2-NAPHTHYL) SULFONE;Row221606	382.055818	2.02734	both	mcescaf	pluskal_nencka_mce_5000_E7_id
CDXOAKNOQUJSMX-UHFFFAOYSA-N	CDXOAKNOQUJSMX	Cc1nc2c(ccc(F)c2)c(=O)n1CC1CCN(C2CCCNC2=O)CC1	Cc1nc2c(ccc(F)c2)c(=O)n1CC1CCN(C2CCCNC2=O)CC1	4-[(7-fluoro-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)methyl]-[1,3'-bipiperidine]-2'-one	4-[(7-fluoro-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)methyl]-[1,3'-bipiperidine]-2'-one;2415453-04-0;AKOS040714425;Row59703	372.196154	2.25138	positive	mcescaf	pluskal_nencka_mce_5000_E7_id
FXLFIOVSACOTOC-UHFFFAOYSA-N	FXLFIOVSACOTOC	O=S1(=O)CC(O)C(N2CCC(c3nc4ccccc4s3)CC2)C1	O=S1(=O)CC(O)C(N2CCC(c3nc4ccccc4s3)CC2)C1	MFCD09852921	MFCD09852921;STK621693;AKOS005555149;4-[4-(1,3-benzothiazol-2-yl)-1-piperidinyl]tetrahydro-3-thiophenol 1,1-dioxide;4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-dioxothiolan-3-ol;4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]tetrahydrothiophene-3-ol 1,1-dioxide;Row234915	352.091534	1.1504699999999994	both	mcescaf	pluskal_nencka_mce_5000_E7_id
KLRWJQOZDGUOPH-UHFFFAOYSA-N	KLRWJQOZDGUOPH	Fc1ccc(CNc2c(-c3nc(-c4cc(F)ccc4)no3)cccn2)cc1	Fc1ccc(CNc2c(-c3nc(-c4cc(F)ccc4)no3)cccn2)cc1	3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]pyridin-2-amine	3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]pyridin-2-amine;2640874-17-3;AKOS040727944;F6782-5065;Row97542	364.113568	3.493540000000001	positive	mcescaf	pluskal_nencka_mce_5000_E7_id
ZFGIUZAQAZODKH-UHFFFAOYSA-N	ZFGIUZAQAZODKH	CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C	CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C	AJ-030/40346115	AJ-030/40346115;N-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)carbonyl]-N'-pentanoylurea;Row139849	343.16444	1.2390800000000002	both	mcescaf	pluskal_nencka_mce_5000_E7_id
PECFOMDQSAZYEZ-UHFFFAOYSA-N	PECFOMDQSAZYEZ	CC(C)(C)NC(=O)COc1ccc(CNc2cc3c(cc2)[nH]c(=O)[nH]3)cc1	CC(C)(C)NC(=O)COc1ccc(CNc2cc3c(cc2)[nH]c(=O)[nH]3)cc1	N-(tert-butyl)-2-(4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]methyl}phenoxy)acetamide	N-(tert-butyl)-2-(4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]methyl}phenoxy)acetamide;SMR000135772;MLS000530834;N-tert-butyl-2-[4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide;700853-19-6;CHEMBL1560740;BDBM33078;cid_1017369;DTXSID701320890;HMS2415I06;STK140477;AKOS000623513;AN-465/41991120;N-tert-butyl-2-[4-[[(2-keto-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide;N-TERT-BUTYL-2-(4-{[(2-OXO-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-5-YL)AMINO]METHYL}PHENOXY)ACETAMIDE;N-tert-butyl-2-(4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]methyl}phenoxy)acetamide;N-tert-butyl-2-[4-[[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]ethanamide;Row178208	368.184841	2.33554	both	mcescaf	pluskal_nencka_mce_5000_E8_id
LQAOTALGWLIYRU-UHFFFAOYSA-N	LQAOTALGWLIYRU	CC(C)OC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2C)sc2c1CCCCC2	CC(C)OC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2C)sc2c1CCCCC2	isopropyl 2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate	isopropyl 2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;AK-968/15603497;STK316115;AKOS003981722;propan-2-yl 2-[[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;propan-2-yl 2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;Row155581	429.133397	3.932640000000003	missing	mcescaf	pluskal_nencka_mce_5000_E8_id
WOOOTZOPDGUAGF-UHFFFAOYSA-N	WOOOTZOPDGUAGF	Fc1ccc(Sc2ccccc2CNC2=NCCN2)cc1	Fc1ccc(Sc2ccccc2CNC2=NCCN2)cc1	N-(4,5-dihydro-1H-imidazol-2-yl)-N-{2-[(4-fluorophenyl)sulfanyl]benzyl}amine	"N-(4,5-dihydro-1H-imidazol-2-yl)-N-{2-[(4-fluorophenyl)sulfanyl]benzyl}amine;MLS000698432;SMR000224865;AE-641/00605004;SCHEMBL2161463;CHEMBL1616652;BDBM72354;cid_15945637;AKOS005066210;N-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-2-amine;""[2-[(4-fluorophenyl)thio]benzyl]-(2-imidazolin-2-yl)amine;hydroiodide"";N-(2-((4-Fluorophenyl)thio)benzyl)-4,5-dihydro-1H-imidazol-2-amine;""N-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-2-amine;hydroiodide"";""N-[[2-[(4-fluorophenyl)thio]phenyl]methyl]-4,5-dihydro-1H-imidazol-2-amine;hydroiodide"";Row106302"	301.104897	2.754970000000001	positive	mcescaf	pluskal_nencka_mce_5000_E8_id
YFLXUMDQTDUOFB-UHFFFAOYSA-N	YFLXUMDQTDUOFB	CC1CCC2(CC1)SCC(=O)N2c1cc(Cl)c(F)cc1	CC1CCC2(CC1)SCC(=O)N2c1cc(Cl)c(F)cc1	4-(3-chloro-4-fluorophenyl)-8-methyl-1-thia-4-azaspiro[4.5]decan-3-one	4-(3-chloro-4-fluorophenyl)-8-methyl-1-thia-4-azaspiro[4.5]decan-3-one;AO-080/41809036;Row195391	313.070341	4.084690000000004	missing	mcescaf	pluskal_nencka_mce_5000_E8_id
PVGZFRRNZJEOQV-UHFFFAOYSA-N	PVGZFRRNZJEOQV	CCCCC1CCC(C(C)OC(=O)c2ccccc2C(=O)O)CC1	CCCCC1CCC(C(C)OC(=O)c2ccccc2C(=O)O)CC1	2-{[1-(4-butylcyclohexyl)ethoxy]carbonyl}benzoic acid	2-{[1-(4-butylcyclohexyl)ethoxy]carbonyl}benzoic acid;AN-651/43278407;2-[1-(4-butylcyclohexyl)ethoxycarbonyl]benzoic acid;Row183771	332.198759	4.817280000000005	both	mcescaf	pluskal_nencka_mce_5000_E8_id
SZWLZSXCHWTRCF-UHFFFAOYSA-N	SZWLZSXCHWTRCF	O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1	O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1	919017-97-3	919017-97-3;N-{5-[(4-FLUOROPHENYL)METHYL]-1,3-THIAZOL-2-YL}-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-CARBOXAMIDE;N-[5-(4-fluorobenzyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide;N-[5-(4-fluorobenzyl)-1,3-thiazol-2-yl]chromane-3-carboxamide;STK864904;AKOS000629605;AKOS016247698;F3296-0111;N-(5-(4-fluorobenzyl)thiazol-2-yl)chroman-3-carboxamide;N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide;Row96113	368.099477	3.0556500000000018	positive	mcescaf	pluskal_nencka_mce_5000_E8_id
JLNOFHWLFTYMMX-UHFFFAOYSA-N	JLNOFHWLFTYMMX	Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O	Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O	Row139603	Row139603	305.02704	2.768160000000001	both	mcescaf	pluskal_nencka_mce_5000_E8_id
HADUJACARYTABI-UHFFFAOYSA-N	HADUJACARYTABI	CCc1nnc(NC(=O)c2cc3c(cc2)C(=O)N(C(C)(C)C)C3=O)s1	CCc1nnc(NC(=O)c2cc3c(cc2)C(=O)N(C(C)(C)C)C3=O)s1	2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-5-isoindolinecarboxamide	2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-5-isoindolinecarboxamide;MLS000536869;CHEMBL1382310;HMS2393P12;STK259900;AKOS003343276;2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide;SMR000143516;AN-979/41713646;SR-01000274411;SR-01000274411-1;2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide;Row190369	358.109961	2.14785	both	mcescaf	pluskal_nencka_mce_5000_E8_id
RDMYIAHAAHKFSB-UHFFFAOYSA-N	RDMYIAHAAHKFSB	CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1	CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1	3-benzamido-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide	3-benzamido-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide;STK138057;AKOS003343900;3-(benzoylamino)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide;N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-3-[(phenylcarbonyl)amino]benzamide;Row142031	382.109961	2.6538500000000003	both	mcescaf	pluskal_nencka_mce_5000_E9_id
BRAKDVJCMWEMMK-UHFFFAOYSA-N	BRAKDVJCMWEMMK	Cc1c(C)c(CSc2nccn2C)c(C)c(C)c1CSc1nccn1C	Cc1c(C)c(CSc2nccn2C)c(C)c(C)c1CSc1nccn1C	1-methyl-2-[(2,3,5,6-tetramethyl-4-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}benzyl)sulfanyl]-1H-imidazole	1-methyl-2-[(2,3,5,6-tetramethyl-4-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}benzyl)sulfanyl]-1H-imidazole;STK958888;AKOS004090241;1-methyl-2-[[2,3,5,6-tetramethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole;AK-968/15254421;2,2'-[(2,3,5,6-tetramethylbenzene-1,4-diyl)bis(methanediylsulfanediyl)]bis(1-methyl-1H-imidazole);Row154073	386.159889	4.427600000000004	positive	mcescaf	pluskal_nencka_mce_5000_E9_id
MOQUBBQXNUTRDF-UHFFFAOYSA-N	MOQUBBQXNUTRDF	COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1	COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1	[3-(2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl)-1-(4-methoxyphenyl)-1H-pyrazol-5-yl]acetonitrile	[3-(2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl)-1-(4-methoxyphenyl)-1H-pyrazol-5-yl]acetonitrile;2-[5-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-(4-methoxyphenyl)pyrazol-3-yl]acetonitrile;AK-087/42718334;Row142504	373.179027	3.113310000000002	positive	mcescaf	pluskal_nencka_mce_5000_E9_id
ZOFLTUFFHFAUGT-UHFFFAOYSA-N	ZOFLTUFFHFAUGT	CCOC(=O)c1c(N2C(=O)C3C4C=CC(O4)C3C2=O)sc2c1CCCC2	CCOC(=O)c1c(N2C(=O)C3C4C=CC(O4)C3C2=O)sc2c1CCCC2	374901-84-5	374901-84-5;Ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;CBMicro_037169;ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindol-2(3H)-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;CHEMBL1332712;SCHEMBL17229223;HMS1681P12;STL020211;AKOS000525895;AKOS016318739;WAY-628713;BIM-0037160.P001;VU0001408-4;AB00100861-01;AF-399/37285019;Z56782911;F1065-0497;ethyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-epoxyisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Row111438	373.098394	1.7016599999999995	missing	mcescaf	pluskal_nencka_mce_5000_E9_id
DNJXZHSJZJVKCV-UHFFFAOYSA-N	DNJXZHSJZJVKCV	CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2	CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2	6-tert-butyl-N-(2-ethylphenyl)-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide	6-tert-butyl-N-(2-ethylphenyl)-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;AP-064/41129498;6-tert-butyl-N-(2-ethylphenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;Row209606	483.255563	4.004440000000003	both	mcescaf	pluskal_nencka_mce_5000_E9_id
AGNDEUAITGGUCA-UHFFFAOYSA-N	AGNDEUAITGGUCA	Cc1nc(NC(=O)C2CCCCC2)c(-c2noc(C)n2)c(C)c1	Cc1nc(NC(=O)C2CCCCC2)c(-c2noc(C)n2)c(C)c1	N-[4,6-DIMETHYL-3-(5-METHYL-1,2,4-OXADIAZOL-3-YL)PYRIDIN-2-YL]CYCLOHEXANECARBOXAMIDE	N-[4,6-DIMETHYL-3-(5-METHYL-1,2,4-OXADIAZOL-3-YL)PYRIDIN-2-YL]CYCLOHEXANECARBOXAMIDE;AKOS021880638	314.174276	2.650900000000001	positive	mcescaf	pluskal_nencka_mce_5000_E9_id
PJDXUMJBKKWCEJ-UHFFFAOYSA-N	PJDXUMJBKKWCEJ	COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F	COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F	SMR000161840	SMR000161840;MLS000540148;methyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethylphenyl)propanoate;CHEMBL1443632;BDBM57265;cid_11835188;HMS2186J04;AE-848/33768051;2-(2-chloroanilino)-3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethyl-phenyl)propionic acid methyl ester;2-(2-chloroanilino)-3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethylphenyl)propanoic acid methyl ester;methyl 2-[(2-chlorophenyl)amino]-2-(3,5-dimethyl-4-oxidanyl-phenyl)-3,3,3-tris(fluoranyl)propanoate;Row108944	387.084906	3.6979900000000026	negative	mcescaf	pluskal_nencka_mce_5000_E9_id
RUGPCVLFKHUQJY-UHFFFAOYSA-N	RUGPCVLFKHUQJY	CCOC(=O)C1CCc2c1c1c(ncn(CC(=O)c3ccc(F)cc3)c1=O)s2	CCOC(=O)C1CCc2c1c1c(ncn(CC(=O)c3ccc(F)cc3)c1=O)s2	ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-5-carboxylate	ethyl 3-[2-(4-fluorophenyl)-2-oxoethyl]-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-5-carboxylate;AO-476/43415838;ethyl 11-[2-(4-fluorophenyl)-2-oxoethyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;Row204987	400.089306	3.3802400000000024	both	mcescaf	pluskal_nencka_mce_5000_E9_id
QMIASZSSOOBOAU-UHFFFAOYSA-N	QMIASZSSOOBOAU	COc1c(OC)cc(Cc2nn3cnc4c(c(C)c(C)n4CCCN(C)C)c3n2)cc1	COc1c(OC)cc(Cc2nn3cnc4c(c(C)c(C)n4CCCN(C)C)c3n2)cc1	903868-58-6	903868-58-6;3-[4-[(3,4-Dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N,N-dimethylpropan-1-amine;STK600623;AKOS005537172;3-[2-(3,4-dimethoxybenzyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-N,N-dimethyl-1-propanamine;AO-022/43455406;3-[2-(3,4-dimethoxybenzyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-N,N-dimethylpropan-1-amine;Row193701	422.243024	1.4692500000000004	positive	mcescaf	pluskal_nencka_mce_5000_E10_id
IZZZWBKVNMWTNQ-UHFFFAOYSA-N	IZZZWBKVNMWTNQ	CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1	CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1	N~1~-(4-isopropylphenyl)-N~4~-[2-(1-pyrrolidinyl)ethyl]succinamide	N~1~-(4-isopropylphenyl)-N~4~-[2-(1-pyrrolidinyl)ethyl]succinamide;N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)butanediamide;STK108293;AKOS005398071;AS-662/43412930;N-[4-(propan-2-yl)phenyl]-N'-[2-(pyrrolidin-1-yl)ethyl]butanediamide;Row233561	331.225977	2.3053800000000004	positive	mcescaf	pluskal_nencka_mce_5000_E10_id
OFMRJFFYTUTRSE-UHFFFAOYSA-N	OFMRJFFYTUTRSE	Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1	Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1	2-[[5-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid	2-[[5-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid;[(5-{4-[(3,4-dichlorobenzoyl)amino]phenyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid;443296-05-7;AN-988/14610115;MLS000777877;CHEMBL1588540;HMS2760C19;STL357662;AKOS003249957;SMR000414263;{[5-(4-{[(3,4-dichlorophenyl)carbonyl]amino}phenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid;{5-[4-(3,4-Dichloro-benzoylamino)-phenyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid;Row190608	436.016367	3.294550000000001	both	mcescaf	pluskal_nencka_mce_5000_E10_id
OLDDPHCULUHICE-UHFFFAOYSA-N	OLDDPHCULUHICE	CC(C)Oc1ccc(CNC(=O)c2cc3c(cc2)Oc2ccccc2C(=O)N3C)cc1	CC(C)Oc1ccc(CNC(=O)c2cc3c(cc2)Oc2ccccc2C(=O)N3C)cc1	N-(4-isopropoxybenzyl)-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepine-8-carboxamide	N-(4-isopropoxybenzyl)-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepine-8-carboxamide;AKOS021753600;N~8~-(4-isopropoxybenzyl)-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepine-8-carboxamide	416.173607	2.8541300000000014	both	mcescaf	pluskal_nencka_mce_5000_E10_id
WJMWPAZTLACBKL-UHFFFAOYSA-N	WJMWPAZTLACBKL	Cc1nccc(OCC2CCCN(CC3CCCCO3)C2)c1	Cc1nccc(OCC2CCCN(CC3CCCCO3)C2)c1	2-methyl-4-({1-[(oxan-2-yl)methyl]piperidin-3-yl}methoxy)pyridine	2-methyl-4-({1-[(oxan-2-yl)methyl]piperidin-3-yl}methoxy)pyridine;2415573-81-6;AKOS040723139;Row58157	304.215078	2.532800000000001	positive	mcescaf	pluskal_nencka_mce_5000_E10_id
NGNQJVYZJDPXLK-UHFFFAOYSA-N	NGNQJVYZJDPXLK	O=C(Nc1n[nH]c(CCc2ccccc2)n1)c1ccc2cc[nH]c2c1	O=C(Nc1n[nH]c(CCc2ccccc2)n1)c1ccc2cc[nH]c2c1	N-(5-phenethyl-1H-1,2,4-triazol-3-yl)-1H-indole-6-carboxamide	N-(5-phenethyl-1H-1,2,4-triazol-3-yl)-1H-indole-6-carboxamide;N-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-indole-6-carboxamide;N-[5-(2-PHENYLETHYL)-1H-1,2,4-TRIAZOL-3-YL]-1H-INDOLE-6-CARBOXAMIDE;STL494719;AKOS032421077;AKOS037486588;AO-022/43513580;1809486-18-7;Row194439	331.14331	2.35034	negative	mcescaf	pluskal_nencka_mce_5000_E10_id
OFMPVCMQDXQXEC-UHFFFAOYSA-N	OFMPVCMQDXQXEC	CC(=O)OC(C)(C)C(=O)NCC(O)(c1ccco1)c1cccs1	CC(=O)OC(C)(C)C(=O)NCC(O)(c1ccco1)c1cccs1	1-((2-(furan-2-yl)-2-hydroxy-2-(thiophen-2-yl)ethyl)amino)-2-methyl-1-oxopropan-2-yl acetate	1-((2-(furan-2-yl)-2-hydroxy-2-(thiophen-2-yl)ethyl)amino)-2-methyl-1-oxopropan-2-yl acetate;2034399-54-5;1-{[2-(furan-2-yl)-2-hydroxy-2-(thiophen-2-yl)ethyl]carbamoyl}-1-methylethyl acetate;[1-[[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate;AKOS025322590;F6506-1260;Row61230	337.098394	1.92548	both	mcescaf	pluskal_nencka_mce_5000_E10_id
GAVBNUYDBJXEKN-UHFFFAOYSA-N	GAVBNUYDBJXEKN	COC(=O)c1c(NS(=O)(=O)c2c(Cl)c(Cl)c(OC)cc2)sc2c1CCCC2	COC(=O)c1c(NS(=O)(=O)c2c(Cl)c(Cl)c(OC)cc2)sc2c1CCCC2	methyl 2-{[(2,3-dichloro-4-methoxyphenyl)sulfonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate	methyl 2-{[(2,3-dichloro-4-methoxyphenyl)sulfonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;STL113418;AKOS000391088;methyl 2-[(2,3-dichloro-4-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;AO-081/42097270;Row198058	448.99252	3.4145400000000024	missing	mcescaf	pluskal_nencka_mce_5000_E10_id
KGRJOSVTPNLALT-UHFFFAOYSA-N	KGRJOSVTPNLALT	Cn1nc(CN(C(=O)c2cccc(C#N)c2)C2CCCC2)c2c1CCC2	Cn1nc(CN(C(=O)c2cccc(C#N)c2)C2CCCC2)c2c1CCC2	2034619-40-2	2034619-40-2;3-cyano-N-cyclopentyl-N-((1-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)methyl)benzamide;3-cyano-N-cyclopentyl-N-({1-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)benzamide;3-cyano-N-cyclopentyl-N-[(1-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]benzamide;AKOS024573378;F6503-5352;Row63526	348.195011	3.0919300000000014	positive	mcescaf	pluskal_nencka_mce_5000_E11_id
SUUYOTAOHACFEY-UHFFFAOYSA-N	SUUYOTAOHACFEY	COc1c2oc(C(=O)N3CCC(c4cscc4)CC3)cc2ccc1	COc1c2oc(C(=O)N3CCC(c4cscc4)CC3)cc2ccc1	1396768-37-8	1396768-37-8;1-(7-methoxy-1-benzofuran-2-carbonyl)-4-(thiophen-3-yl)piperidine;AKOS024535806;F6184-0533;(7-methoxybenzofuran-2-yl)(4-(thiophen-3-yl)piperidin-1-yl)methanone;Row87134	341.108564	3.5224500000000027	positive	mcescaf	pluskal_nencka_mce_5000_E11_id
GRFDMYHZHROYFM-UHFFFAOYSA-N	GRFDMYHZHROYFM	COc1cc(OC)cc(C(=O)NCCOc2nnc(-c3cccs3)cc2)c1	COc1cc(OC)cc(C(=O)NCCOc2nnc(-c3cccs3)cc2)c1	920378-03-6	920378-03-6;3,5-dimethoxy-N-(2-((6-(thiophen-2-yl)pyridazin-3-yl)oxy)ethyl)benzamide;3,5-dimethoxy-N-(2-{[6-(thiophen-2-yl)pyridazin-3-yl]oxy}ethyl)benzamide;AKOS024473633;VU0503533-1;F2871-0158;3,5-dimethoxy-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide;Row90145	385.109627	1.20914	both	mcescaf	pluskal_nencka_mce_5000_E11_id
HZPQKORRTQAWOT-UHFFFAOYSA-N	HZPQKORRTQAWOT	c1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCN(C5CCCCC5)CC4)s3)CC2)nc1	c1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCN(C5CCCCC5)CC4)s3)CC2)nc1	1-CYCLOHEXYL-4-[5-(2-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-PYRROL-1-YL)-1,3,4-THIADIAZOL-2-YL]PIPERAZINE	1-CYCLOHEXYL-4-[5-(2-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-PYRROL-1-YL)-1,3,4-THIADIAZOL-2-YL]PIPERAZINE;AKOS001959758	492.278364	2.4947599999999994	missing	mcescaf	pluskal_nencka_mce_5000_E11_id
PNQHROWWZHNIDC-UHFFFAOYSA-N	PNQHROWWZHNIDC	CC(=O)c1c(C)nc(NC(=O)CCCSc2ccc(F)cc2)s1	CC(=O)c1c(C)nc(NC(=O)CCCSc2ccc(F)cc2)s1	941925-10-6	941925-10-6;N-(5-acetyl-4-methylthiazol-2-yl)-4-((4-fluorophenyl)thio)butanamide;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(4-fluorophenyl)sulfanyl]butanamide;AKOS024468949;VU0500435-1;SR-01000916642;SR-01000916642-1;F2813-0311;N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;Row83884	352.071548	3.7061800000000025	both	mcescaf	pluskal_nencka_mce_5000_E11_id
YJLUJJJKJQZZSL-UHFFFAOYSA-N	YJLUJJJKJQZZSL	O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccccc1-c1cn2CCCCc2n1	O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccccc1-c1cn2CCCCc2n1	2034611-25-9	2034611-25-9;2-(3-(furan-2-yl)-6-oxopyridazin-1(6H)-yl)-N-(2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl)acetamide;2-[3-(furan-2-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(2-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}phenyl)acetamide;AKOS026705091;F6570-2570;2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]acetamide;Row75065	415.16444	3.046330000000001	positive	mcescaf	pluskal_nencka_mce_5000_E11_id
TVMDHLGHUIGCEL-UHFFFAOYSA-N	TVMDHLGHUIGCEL	CN(C)C(CNc1c2ccncc2ncn1)c1csc2ccccc12	CN(C)C(CNc1c2ccncc2ncn1)c1csc2ccccc12	N-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]pyrido[3,4-d]pyrimidin-4-amine	N-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]pyrido[3,4-d]pyrimidin-4-amine;2640888-56-6;AKOS040720014;F6724-5689;Row102463	349.136117	2.662140000000001	both	mcescaf	pluskal_nencka_mce_5000_E11_id
PYEVPYUJODNXTP-UHFFFAOYSA-N	PYEVPYUJODNXTP	Cc1c(N2C(=O)CSC2c2ccco2)c(=O)n(-c2ccccc2)n1C	Cc1c(N2C(=O)CSC2c2ccco2)c(=O)n(-c2ccccc2)n1C	3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(2-furyl)-1,3-thiazolidin-4-one	3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(2-furyl)-1,3-thiazolidin-4-one;3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(furan-2-yl)-1,3-thiazolidin-4-one;128317-58-8;3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(furan-2-yl)-1,3-thiazolidin-4-one;MLS001044437;CHEMBL1305845;HMS2797B17;STL281795;AKOS001036697;AKOS016382043;CCG-104023;SMR000424826;AE-641/11157219;SR-01000401165;SR-01000401165-1;Z56765868;3-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-furan-2-yl-thiazolidin-4-one;Row106798	355.099062	3.075870000000001	positive	mcescaf	pluskal_nencka_mce_5000_E11_id
YOAKQFWLTKKLDF-UHFFFAOYSA-N	YOAKQFWLTKKLDF	Cc1cc(C(O)CCNc2ncc(Br)cn2)c(C)o1	Cc1cc(C(O)CCNc2ncc(Br)cn2)c(C)o1	3-[(5-Bromopyrimidin-2-yl)amino]-1-(2,5-dimethylfuran-3-yl)propan-1-ol	3-[(5-Bromopyrimidin-2-yl)amino]-1-(2,5-dimethylfuran-3-yl)propan-1-ol;2380010-61-5;AKOS040719777;Row59809	325.042589	2.4398	missing	mcescaf	pluskal_nencka_mce_5000_E12_id
LKAOZIIQNHMHNM-UHFFFAOYSA-N	LKAOZIIQNHMHNM	Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1	Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1	896812-29-6	896812-29-6;propan-2-yl 2-methyl-5-(morpholine-4-carbonyloxy)-1H-indole-3-carboxylate;SMR000149689;MLS000559573;CHEMBL1382393;HMS2438L18;STK852655;3-(isopropoxycarbonyl)-2-methyl-1H-indol-5-yl morpholine-4-carboxylate;AKOS002260075;VU0171599-3;F3385-2824;2-Methyl-5-(morpholine-4-carbonyloxy)-1H-indole-3-carboxylic acid isopropyl ester;propan-2-yl 2-methyl-5-[(morpholin-4-ylcarbonyl)oxy]-1H-indole-3-carboxylate;Row83907	346.152872	1.87227	both	mcescaf	pluskal_nencka_mce_5000_E12_id
YNZSTFNGSUGXAX-UHFFFAOYSA-N	YNZSTFNGSUGXAX	Cc1ccc(C2CN(c3c4ccncc4ncn3)CCO2)cc1	Cc1ccc(C2CN(c3c4ccncc4ncn3)CCO2)cc1	2380168-66-9	2380168-66-9;2-(4-methylphenyl)-4-{pyrido[3,4-d]pyrimidin-4-yl}morpholine;AKOS040719783;2-(4-Methylphenyl)-4-pyrido[3,4-d]pyrimidin-4-ylmorpholine;Row67268	306.148061	1.99267	positive	mcescaf	pluskal_nencka_mce_5000_E12_id
NRSGCMOOYAHEMV-UHFFFAOYSA-N	NRSGCMOOYAHEMV	Cc1cc(C)c(N(CC(O)COc2ccc(Cl)cc2)S(C)(=O)=O)c(C)c1	Cc1cc(C)c(N(CC(O)COc2ccc(Cl)cc2)S(C)(=O)=O)c(C)c1	1040644-16-3	1040644-16-3;N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide;N-(3-(4-chlorophenoxy)-2-hydroxypropyl)-N-mesitylmethanesulfonamide;AKOS024482488;F3342-0222;Row95229	397.111457	2.464010000000001	negative	mcescaf	pluskal_nencka_mce_5000_E12_id
VICRKZPIAFINHA-UHFFFAOYSA-N	VICRKZPIAFINHA	Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1	Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1	2380174-87-6	2380174-87-6;5-bromo-N-{[1-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}pyrimidin-2-amine;AKOS040720189;5-Bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine;Row68042	331.018105	1.2015699999999998	negative	mcescaf	pluskal_nencka_mce_5000_E12_id
AHEPPHKAWGPZHP-UHFFFAOYSA-N	AHEPPHKAWGPZHP	O=C(NC1CCCCCC1)C1CC(=O)N(CCc2c[nH]c3c2cc(F)cc3)C1	O=C(NC1CCCCCC1)C1CC(=O)N(CCc2c[nH]c3c2cc(F)cc3)C1	N-cycloheptyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide	N-cycloheptyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;STK288854;AKOS003394224;AKOS021723668;BRD-A14463758-001-01-3	385.216555	3.0538700000000008	both	mcescaf	pluskal_nencka_mce_5000_E12_id
JHVGRUIZRKFYGO-UHFFFAOYSA-N	JHVGRUIZRKFYGO	COC(CNc1cc(=O)n2ccccc2n1)c1ccccc1Cl	COC(CNc1cc(=O)n2ccccc2n1)c1ccccc1Cl	2-{[2-(2-chlorophenyl)-2-methoxyethyl]amino}-4H-pyrido[1,2-a]pyrimidin-4-one	2-{[2-(2-chlorophenyl)-2-methoxyethyl]amino}-4H-pyrido[1,2-a]pyrimidin-4-one;2548977-13-3;AKOS040719824;F6724-3996;Row101215	329.093104	3.397860000000001	positive	mcescaf	pluskal_nencka_mce_5000_E12_id
IGOSULLLOBTOCB-UHFFFAOYSA-N	IGOSULLLOBTOCB	CN(C(=O)c1cc2c(c3ccccc3oc2=O)n1C)C1CCCCC1	CN(C(=O)c1cc2c(c3ccccc3oc2=O)n1C)C1CCCCC1	N-CYCLOHEXYL-N,1-DIMETHYL-4-OXO-1H,4H-CHROMENO[4,3-B]PYRROLE-2-CARBOXAMIDE	N-CYCLOHEXYL-N,1-DIMETHYL-4-OXO-1H,4H-CHROMENO[4,3-B]PYRROLE-2-CARBOXAMIDE;HMS3483E20;AKOS021866456	338.163043	3.677740000000002	positive	mcescaf	pluskal_nencka_mce_5000_E12_id
GZRIXSLKERGLNO-UHFFFAOYSA-N	GZRIXSLKERGLNO	Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)C4CCC(C)CC4C3=O)cc2)c(C)cc1	Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)C4CCC(C)CC4C3=O)cc2)c(C)cc1	[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate	[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate;2-(2,5-dimethylphenyl)-2-oxoethyl 4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate;Row145381	433.188923	3.669290000000003	missing	mcescaf	pluskal_nencka_mce_5000_E13_id
ZRNDWLWBTIOHLK-UHFFFAOYSA-N	ZRNDWLWBTIOHLK	COc1cc(N)c2nc(OCc3cc(Cl)ccc3)ccc2c1	COc1cc(N)c2nc(OCc3cc(Cl)ccc3)ccc2c1	2-[(3-chlorobenzyl)oxy]-6-methoxy-8-quinolinylamine	2-[(3-chlorobenzyl)oxy]-6-methoxy-8-quinolinylamine;2-[(3-chlorophenyl)methoxy]-6-methoxyquinolin-8-amine;AO-295/15484092;Row198336	314.082205	2.2694400000000003	positive	mcescaf	pluskal_nencka_mce_5000_E13_id
FQOWELZOSRYAPY-UHFFFAOYSA-N	FQOWELZOSRYAPY	CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1	CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1	Acetic acid N'-butyl-N'-(4-chloro-6-isopropylamino-[1,3,5]triazin-2-yl)-hydrazide	Acetic acid N'-butyl-N'-(4-chloro-6-isopropylamino-[1,3,5]triazin-2-yl)-hydrazide;SMR000116574;MLS000526100;CHEMBL1428144;HMS2496D06;AKOS000505416;N'-butyl-N'-[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]acetohydrazide;SR-01000320775;SR-01000320775-1;Row124987	300.146537	1.2416799999999997	both	mcescaf	pluskal_nencka_mce_5000_E13_id
NWNLMXLRPSDMEE-UHFFFAOYSA-N	NWNLMXLRPSDMEE	CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C	CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C	ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate	ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate;ethyl 2-{[3-(2,5-dioxo-1-pyrrolidinyl)benzoyl]amino}-4-isobutyl-3-thiophenecarboxylate;312940-24-2;Oprea1_324030;AE-848/37051078;STK869326;AKOS001028882;EU-0072108;Z56824849;ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)benzamido]-4-(2-methylpropyl)thiophene-3-carboxylate;ethyl 2-({[3-(2,5-dioxopyrrolidin-1-yl)phenyl]carbonyl}amino)-4-(2-methylpropyl)thiophene-3-carboxylate;Row109473	428.140593	3.103650000000001	both	mcescaf	pluskal_nencka_mce_5000_E13_id
MGRPDMITEUROCW-UHFFFAOYSA-N	MGRPDMITEUROCW	COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1	COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1	2,6-diisopropyl-N-(4-methoxybenzyl)tetrahydro-2h-pyran-4-amine	2,6-diisopropyl-N-(4-methoxybenzyl)tetrahydro-2h-pyran-4-amine;STL565238;AKOS037623414;AO-022/43514329;N-(4-methoxybenzyl)-2,6-di(propan-2-yl)tetrahydro-2H-pyran-4-amine;Row194832	305.235479	3.4958800000000023	positive	mcescaf	pluskal_nencka_mce_5000_E13_id
DAZUNJCWIVRHNL-UHFFFAOYSA-N	DAZUNJCWIVRHNL	COc1c(OC)cc(-c2nnc(CSc3nc4c(ccc(C(=O)NC5CC5)c4)s3)o2)cc1	COc1c(OC)cc(-c2nnc(CSc3nc4c(ccc(C(=O)NC5CC5)c4)s3)o2)cc1	N-cyclopropyl-2-({[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-1,3-benzothiazole-5-carboxamide	N-cyclopropyl-2-({[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-1,3-benzothiazole-5-carboxamide;STK665958;AKOS005536526;AO-080/43441665;Row196477	468.092597	2.59731	both	mcescaf	pluskal_nencka_mce_5000_E13_id
STOXYJGKXUSUIX-UHFFFAOYSA-N	STOXYJGKXUSUIX	Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1c(C#N)cn[nH]1	Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1c(C#N)cn[nH]1	N-(4-cyano-1H-pyrazol-5-yl)-2-(2,4-dichloro-6-methylphenoxy)acetamide	N-(4-cyano-1H-pyrazol-5-yl)-2-(2,4-dichloro-6-methylphenoxy)acetamide;STL196724;AKOS016035988;AP-970/43482134;Row228179	324.018081	1.961659999999999	negative	mcescaf	pluskal_nencka_mce_5000_E13_id
SQOPMDVVYHBNFC-UHFFFAOYSA-N	SQOPMDVVYHBNFC	CCc1c2c(N)c(C(=O)c3cc4c(cc3)OCCO4)sc2nc2c1C(=O)CC(C)(C)C2	CCc1c2c(N)c(C(=O)c3cc4c(cc3)OCCO4)sc2nc2c1C(=O)CC(C)(C)C2	671200-85-4	671200-85-4;3-amino-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-ethyl-7,7-dimethyl-6,8-dihydrothieno[2,3-b]quinolin-5-one;3-amino-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-ethyl-7,7-dimethyl-5H,6H,7H,8H-thieno[2,3-b]quinolin-5-one;AKOS000813117;3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-ethyl-7,7-dimethyl-7,8-dihydrothieno[2,3-b]quinolin-5(6H)-one;3-amino-2-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-4-ethyl-7,7-dimethyl-7,8-dihydrothieno[2,3-b]quinolin-5(6H)-one;AQ-750/42050411;F3394-0754;Z275025184;Row231944	436.145678	2.5908000000000007	positive	mcescaf	pluskal_nencka_mce_5000_E13_id
KUSZTEOAPUVHOT-NUGSKGIGSA-N	KUSZTEOAPUVHOT	O=C(NN=Cc1ccc(Oc2nc(Cl)ncc2F)cc1)c1cc(Br)ccc1	O=C(N/N=C/c1ccc(Oc2nc(Cl)ncc2F)cc1)c1cc(Br)ccc1	STK361994	STK361994;AKOS003221784;3-bromo-N'-[(E)-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]phenyl}methylidene]benzohydrazide;Row182992	447.973794	3.553560000000002	both	mcescaf	pluskal_nencka_mce_5000_E14_id
FNFKSHQHJRGFAQ-UHFFFAOYSA-N	FNFKSHQHJRGFAQ	Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCN(C)CC3)c12	Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCN(C)CC3)c12	4,8,8-trimethyl-5-[2-(4-methyl-1-piperazinyl)-2-oxoethoxy]-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-2-one	4,8,8-trimethyl-5-[2-(4-methyl-1-piperazinyl)-2-oxoethoxy]-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-2-one;STL233784;AKOS025273805;AO-022/43451990;4,8,8-trimethyl-5-(2-(4-methylpiperazin-1-yl)-2-oxoethoxy)-9,10-dihydropyrano[2,3-f]chromen-2(8H)-one;4,8,8-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-2-one;4,8,8-trimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-9,10-dihydropyrano[2,3-h]chromen-2-one;Row192358	400.199822	1.79505	positive	mcescaf	pluskal_nencka_mce_5000_E14_id
XKFRHUCZGRZHJO-UHFFFAOYSA-N	XKFRHUCZGRZHJO	CCc1cc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c(CC)cc1	CCc1cc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c(CC)cc1	Oprea1_521896	Oprea1_521896;AQ-390/42121738;3-[(2,5-diethylphenyl)sulfonylamino]-3-phenylpropanoic acid;AKOS001694603;N-[(2,5-diethylphenyl)sulfonyl]-3-phenyl-beta-alanine;3-{[(2,5-diethylphenyl)sulfonyl]amino}-3-phenylpropanoic acid;3-(2,5-DIETHYLBENZENESULFONAMIDO)-3-PHENYLPROPANOIC ACID;Row230710	361.134779	3.0335600000000014	negative	mcescaf	pluskal_nencka_mce_5000_E14_id
KKHPGCJBGAERNW-UHFFFAOYSA-N	KKHPGCJBGAERNW	CC1CCc2c(C1)c1c(ccc(NS(=O)(=O)c3cccs3)c1)o2	CC1CCc2c(C1)c1c(ccc(NS(=O)(=O)c3cccs3)c1)o2	N-(8-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)thiophene-2-sulfonamide	N-(8-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)thiophene-2-sulfonamide;N-(8-methyl-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-2-thiophenesulfonamide;518053-47-9;N-{12-methyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5-tetraen-4-yl}thiophene-2-sulfonamide;Oprea1_045430;Oprea1_492549;AKOS001040012;AKOS016378615;EU-0048464;AP-906/41640188;Z56890903;Row223144	347.064985	3.393440000000002	negative	mcescaf	pluskal_nencka_mce_5000_E14_id
JDTCAUKPGHHILL-UHFFFAOYSA-N	JDTCAUKPGHHILL	O=C(Nc1ccccc1OC(F)(F)F)c1c(C(F)(F)F)n(-c2ccccn2)nc1	O=C(Nc1ccccc1OC(F)(F)F)c1c(C(F)(F)F)n(-c2ccccn2)nc1	1-(2-pyridinyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide	1-(2-pyridinyl)-N-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide;JDTCAUKPGHHILL-UHFFFAOYSA-N;AP-501/43502248;Row220547	416.070795	3.294550000000002	positive	mcescaf	pluskal_nencka_mce_5000_E14_id
ZDJYCOQJWNETRL-UHFFFAOYSA-N	ZDJYCOQJWNETRL	Cc1c(C)c(C)c(S(=O)(=O)NCC(c2cccn2C)N2CCCC2)c(C)c1C	Cc1c(C)c(C)c(S(=O)(=O)NCC(c2cccn2C)N2CCCC2)c(C)c1C	1049447-05-3	1049447-05-3;2,3,4,5,6-pentamethyl-N-(2-(1-methyl-1H-pyrrol-2-yl)-2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide;2,3,4,5,6-pentamethyl-N-[2-(1-methyl-1H-pyrrol-2-yl)-2-(pyrrolidin-1-yl)ethyl]benzene-1-sulfonamide;AKOS024503836;VU0639697-1;SR-01000921773;SR-01000921773-1;F5261-0014;2,3,4,5,6-pentamethyl-N-[2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide;Row95745	403.229348	3.246330000000002	positive	mcescaf	pluskal_nencka_mce_5000_E14_id
UPONXJGKVSUHOI-UHFFFAOYSA-N	UPONXJGKVSUHOI	CN(C)CCCC1c2ccccc2-c2ccccc2CS1(=O)=O	CN(C)CCCC1c2ccccc2-c2ccccc2CS1(=O)=O	AE-641/00336057	AE-641/00336057;AKOS005066334;3-(6,6-dioxido-5,7-dihydrodibenzo[c,e]thiepin-5-yl)-N,N-dimethyl-1-propanamine;3-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylpropan-1-amine;Row106137	329.14495	3.175460000000002	positive	mcescaf	pluskal_nencka_mce_5000_E14_id
SZHHVPOCAABCBR-UHFFFAOYSA-N	SZHHVPOCAABCBR	N#CCCN(Cc1ccccc1)C(=O)C1CCCCC1C(=O)O	N#CCCN(Cc1ccccc1)C(=O)C1CCCCC1C(=O)O	2-{[benzyl(2-cyanoethyl)amino]carbonyl}cyclohexanecarboxylic acid	2-{[benzyl(2-cyanoethyl)amino]carbonyl}cyclohexanecarboxylic acid;STL256698;AKOS003558750;AKOS022133004;AN-329/43465374;2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexanecarboxylic acid;Row176500	314.163043	2.7651700000000003	both	mcescaf	pluskal_nencka_mce_5000_E14_id
KMFUAXNIZJWTHS-UHFFFAOYSA-N	KMFUAXNIZJWTHS	COc1c(-n2cnnn2)cc(S(=O)(=O)Nc2cc3c(cc2)sc2c(cc(Cl)cc2)c3=O)cc1	COc1c(-n2cnnn2)cc(S(=O)(=O)Nc2cc3c(cc2)sc2c(cc(Cl)cc2)c3=O)cc1	N-(7-chloro-9-oxo-9H-thioxanthen-2-yl)-4-methoxy-3-(1H-tetrazol-1-yl)benzenesulfonamide	N-(7-chloro-9-oxo-9H-thioxanthen-2-yl)-4-methoxy-3-(1H-tetrazol-1-yl)benzenesulfonamide;STK665753;AKOS005536369;AO-080/43441940;N-(7-chloro-9-oxothioxanthen-2-yl)-4-methoxy-3-(tetrazol-1-yl)benzenesulfonamide;Row196641	499.017574	2.7552100000000017	missing	mcescaf	pluskal_nencka_mce_5000_E15_id
ZEHJCPMBJCCTJJ-UHFFFAOYSA-N	ZEHJCPMBJCCTJJ	COc1cccc(-c2c3c(N)c(C(=O)O)sc3nc(SC)n2)c1	COc1cccc(-c2c3c(N)c(C(=O)O)sc3nc(SC)n2)c1	5-amino-4-(3-methoxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxylic acid	5-amino-4-(3-methoxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxylic acid;301847-46-1;SCHEMBL4419261;DTXSID601129653;AS-84074;CS-0179798;E82206	347.039833	1.5550199999999998	positive	mcescaf	pluskal_nencka_mce_5000_E15_id
FFMPRZQCEHLIFH-UHFFFAOYSA-N	FFMPRZQCEHLIFH	O=C(Nc1c(N2CCCC2)ccc(C(=O)N2CCCC2)c1)C1CCCCC1	O=C(Nc1c(N2CCCC2)ccc(C(=O)N2CCCC2)c1)C1CCCCC1	N-[2-(1-pyrrolidinyl)-5-(1-pyrrolidinylcarbonyl)phenyl]cyclohexanecarboxamide	N-[2-(1-pyrrolidinyl)-5-(1-pyrrolidinylcarbonyl)phenyl]cyclohexanecarboxamide;N-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]cyclohexanecarboxamide;AO-081/42858254;Row198221	369.241627	3.225670000000001	positive	mcescaf	pluskal_nencka_mce_5000_E15_id
BHCSJTUYDJTNFT-UHFFFAOYSA-N	BHCSJTUYDJTNFT	COc1cccc(C(=O)c2c(N)c(C(=O)Nc3c(C)c(Cl)ccc3)c3ccccn23)c1	COc1cccc(C(=O)c2c(N)c(C(=O)Nc3c(C)c(Cl)ccc3)c3ccccn23)c1	2-amino-N-(3-chloro-2-methylphenyl)-3-(3-methoxybenzoyl)indolizine-1-carboxamide	2-amino-N-(3-chloro-2-methylphenyl)-3-(3-methoxybenzoyl)indolizine-1-carboxamide;905764-29-6;STL271323;AKOS016390029;SR-01000914371;SR-01000914371-1;F2633-0583;2-amino-N-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbonyl]indolizine-1-carboxamide;Row103396	433.119319	3.3185400000000023	positive	mcescaf	pluskal_nencka_mce_5000_E15_id
LYWZGGPDBZLBGL-UHFFFAOYSA-N	LYWZGGPDBZLBGL	Cc1nnc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)cc1	Cc1nnc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)cc1	N-(3,5-difluorophenyl)-4-(6-methylpyridazin-3-yl)piperazine-1-carboxamide	N-(3,5-difluorophenyl)-4-(6-methylpyridazin-3-yl)piperazine-1-carboxamide;1173083-39-0;F5600-0449;SCHEMBL23657515;AKOS024515355;VU0493760-1;SR-01000923750;SR-01000923750-1;Row73460	333.140117	1.60139	both	mcescaf	pluskal_nencka_mce_5000_E15_id
GLZZPIAWSMQBGB-UHFFFAOYSA-N	GLZZPIAWSMQBGB	CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1	CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1	2-(METHYLSULFANYL)-N-{3-[(5-PHENYL-1,3,4-OXADIAZOL-2-YL)METHOXY]PHENYL}PYRIDINE-3-CARBOXAMIDE	2-(METHYLSULFANYL)-N-{3-[(5-PHENYL-1,3,4-OXADIAZOL-2-YL)METHOXY]PHENYL}PYRIDINE-3-CARBOXAMIDE;AKOS005052612	418.109961	3.244330000000001	both	mcescaf	pluskal_nencka_mce_5000_E15_id
JBWJMQXEXWCJQQ-UHFFFAOYSA-N	JBWJMQXEXWCJQQ	Cc1nn(-c2nc(=O)c(C)c(C)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F	Cc1nn(-c2nc(=O)c(C)c(C)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F	1170460-18-0	1170460-18-0;Row74332;N-(2,6-difluorobenzyl)-3-(1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl)propanamide;N-[(2,6-difluorophenyl)methyl]-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide;AKOS024507814;SR-01000922429;SR-01000922429-1;F5341-0359	415.181981	3.0981000000000014	both	mcescaf	pluskal_nencka_mce_5000_E15_id
KJFLZRPVRMQNLA-UHFFFAOYSA-N	KJFLZRPVRMQNLA	CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1	CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1	N-(5-{5-[5-(acetylamino)-1,3,4-thiadiazol-2-yl]pentyl}-1,3,4-thiadiazol-2-yl)acetamide	N-(5-{5-[5-(acetylamino)-1,3,4-thiadiazol-2-yl]pentyl}-1,3,4-thiadiazol-2-yl)acetamide;N-[5-[5-(5-acetamido-1,3,4-thiadiazol-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]acetamide;666208-61-3;STK570977;STL006786;AKOS005496522;AKOS032387783;AN-465/41861797;N,N'-(pentane-1,5-diyldi-1,3,4-thiadiazole-5,2-diyl)diacetamide;N,N'-(pentane-1,5-diyldi-1,3,4-thiadiazol-2-yl-5-ylidene)diacetamide;Row178013	354.093266	1.3912599999999995	both	mcescaf	pluskal_nencka_mce_5000_E15_id
JJWUSXQLHFBTQS-UHFFFAOYSA-N	JJWUSXQLHFBTQS	CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2	CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2	1209788-76-0	1209788-76-0;N-[4-(furan-2-yl)-1-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-3-yl]-2-(methylsulfanyl)benzamide;AKOS024515176;VU0648567-1;F5599-0641;N-(4-(furan-2-yl)-1-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(methylthio)benzamide;Row77319	382.109961	2.42804	negative	mcescaf	pluskal_nencka_mce_5000_E16_id
AHICYNFLULYZNY-UHFFFAOYSA-N	AHICYNFLULYZNY	Cc1ccccc1OCC(=O)NCC(O)(c1cccs1)c1cccs1	Cc1ccccc1OCC(=O)NCC(O)(c1cccs1)c1cccs1	2034573-70-9	2034573-70-9;N-(2-hydroxy-2,2-di(thiophen-2-yl)ethyl)-2-(o-tolyloxy)acetamide;N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(2-methylphenoxy)acetamide;N-[2-hydroxy-2,2-bis(thiophen-2-yl)ethyl]-2-(2-methylphenoxy)acetamide;AKOS026687044;F6181-0090;Row87077	373.080635	2.922580000000001	both	mcescaf	pluskal_nencka_mce_5000_E16_id
QWGHKKLFVCGNKI-UHFFFAOYSA-N	QWGHKKLFVCGNKI	COCCNC(=O)CSc1c(-c2ccccc2)[nH]c(-c2ccc(C)cc2)n1	COCCNC(=O)CSc1c(-c2ccccc2)[nH]c(-c2ccc(C)cc2)n1	901259-24-3	901259-24-3;N-(2-methoxyethyl)-2-{[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetamide;N-(2-methoxyethyl)-2-((5-phenyl-2-(p-tolyl)-1H-imidazol-4-yl)thio)acetamide;N-(2-methoxyethyl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide;HMS3440K21;AKOS001789948;VU0626254-1;F3407-0957;Row97386	381.151098	2.984060000000002	both	mcescaf	pluskal_nencka_mce_5000_E16_id
DCYJCNSRLPAHOP-UHFFFAOYSA-N	DCYJCNSRLPAHOP	CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3sc3c4c(C)cc(C)n3)CC2)CC1	CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3sc3c4c(C)cc(C)n3)CC2)CC1	1114876-96-8	1114876-96-8;ethyl 1-(1-(7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)piperidine-4-carbonyl)piperidine-4-carboxylate;ethyl 1-(1-{11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carbonyl)piperidine-4-carboxylate;AKOS001998784;VU0627005-1;F3407-4220;ethyl 1-[1-(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]piperidine-4-carboxylate;ETHYL 1-{[1-(7,9-DIMETHYLPYRIDO[3',2':4,5]THIENO[3,2-D]PYRIMIDIN-4-YL)-4-PIPERIDYL]CARBONYL}-4-PIPERIDINECARBOXYLATE;Row79529	481.214761	2.5275700000000008	positive	mcescaf	pluskal_nencka_mce_5000_E16_id
DLMGGAOGDGPQOA-UHFFFAOYSA-N	DLMGGAOGDGPQOA	COc1cc2c(cc1)nc(CN1CCN(CC(=O)N3CCCC3)CC1)[nH]2	COc1cc2c(cc1)nc(CN1CCN(CC(=O)N3CCCC3)CC1)[nH]2	1170514-95-0	1170514-95-0;2-(4-((5-methoxy-1H-benzo[d]imidazol-2-yl)methyl)piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone;2-{4-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one;AKOS024515940;VU0649167-1;F5621-0121;2-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;Row74501	357.216475	0.3659600000000008	negative	mcescaf	pluskal_nencka_mce_5000_E16_id
JYGHLPBYVSPBHS-UHFFFAOYSA-N	JYGHLPBYVSPBHS	Cc1noc(C)c1S(=O)(=O)N1CC2CN(c3nccnc3)CC2C1	Cc1noc(C)c1S(=O)(=O)N1CC2CN(c3nccnc3)CC2C1	2415534-33-5	2415534-33-5;2-{5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}pyrazine;AKOS040704539;3,5-Dimethyl-4-[(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1,2-oxazole;Row67079	349.12086	0.2402999999999997	positive	mcescaf	pluskal_nencka_mce_5000_E16_id
VAFWHYWBPJAZEU-UHFFFAOYSA-N	VAFWHYWBPJAZEU	CCCNC(=O)CSC1=Nc2ccccc2NC(CC(=O)OC)=C1	CCCNC(=O)CSC1=Nc2ccccc2NC(CC(=O)OC)=C1	1251676-23-9	1251676-23-9;methyl (4-{[2-oxo-2-(propylamino)ethyl]thio}-1H-1,5-benzodiazepin-2-yl)acetate;methyl 2-(4-{[(propylcarbamoyl)methyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate;methyl 2-[4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate;AKOS021780530;VU0626618-1;F3407-2790;methyl 2-(4-((2-oxo-2-(propylamino)ethyl)thio)-1H-benzo[b][1,4]diazepin-2-yl)acetate;Row82164	347.130363	2.08728	positive	mcescaf	pluskal_nencka_mce_5000_E16_id
DUMPSAFFEXEXFT-UHFFFAOYSA-N	DUMPSAFFEXEXFT	CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1	CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1	1-(3-chlorobenzoyl)-N-{3-[methyl(phenyl)amino]propyl}piperidine-3-carboxamide	1-(3-chlorobenzoyl)-N-{3-[methyl(phenyl)amino]propyl}piperidine-3-carboxamide;HMS3520E21;AKOS005004138	413.187005	3.399580000000003	both	mcescaf	pluskal_nencka_mce_5000_E16_id
MTSCOKFYMOYRPM-UHFFFAOYSA-N	MTSCOKFYMOYRPM	COc1cccc(CN2C(=O)C3CCCC3=Nc3c2cc(C)c(C)c3)c1	COc1cccc(CN2C(=O)C3CCCC3=Nc3c2cc(C)c(C)c3)c1	9-[(3-methoxyphenyl)methyl]-12,13-dimethyl-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),2,11,13-tetraen-8-one	9-[(3-methoxyphenyl)methyl]-12,13-dimethyl-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),2,11,13-tetraen-8-one;1251709-24-6;AKOS025214574;F3407-2753;Row104041	348.183778	3.3436800000000018	positive	mcescaf	pluskal_nencka_mce_5000_E17_id
VOFSUBNULHNYFD-UHFFFAOYSA-N	VOFSUBNULHNYFD	O=C(NCCc1nc(-c2cc3c(cc2)OCO3)n[nH]1)c1cc(Cl)c(F)cc1	O=C(NCCc1nc(-c2cc3c(cc2)OCO3)n[nH]1)c1cc(Cl)c(F)cc1	N-{2-[5-(2H-1,3-BENZODIOXOL-5-YL)-1H-1,2,4-TRIAZOL-3-YL]ETHYL}-3-CHLORO-4-FLUOROBENZAMIDE	N-{2-[5-(2H-1,3-BENZODIOXOL-5-YL)-1H-1,2,4-TRIAZOL-3-YL]ETHYL}-3-CHLORO-4-FLUOROBENZAMIDE;AKOS021962367	388.073846	1.5511400000000004	both	mcescaf	pluskal_nencka_mce_5000_E17_id
ISJJEQGKYKEBIA-UHFFFAOYSA-N	ISJJEQGKYKEBIA	Cn1cc(N2CCC(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c(=O)n(C)c1=O	Cn1cc(N2CCC(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c(=O)n(C)c1=O	AKOS039974490	AKOS039974490;F6674-5326;Row97745	444.192818	3.6988600000000034	both	mcescaf	pluskal_nencka_mce_5000_E17_id
JDEGGSXDQXULCM-UHFFFAOYSA-N	JDEGGSXDQXULCM	Cc1cc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)ccc1	Cc1cc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)ccc1	900271-81-0	900271-81-0;3-(furan-2-yl)-7-(m-tolyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine;5-(furan-2-yl)-10-(3-methylphenyl)-3,4,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaene;STK850329;AKOS001442614;UPCMLD0ENAT5982469:001;F3329-0244;Z285749154;3-(furan-2-yl)-7-(3-methylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine;5-(furan-2-yl)-10-(3-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;Row95584	316.107259	1.7642499999999997	positive	mcescaf	pluskal_nencka_mce_5000_E17_id
DGVZTPKIEOKRJD-UHFFFAOYSA-N	DGVZTPKIEOKRJD	Cc1c(Br)c(C)c2ccc(NC3CN(c4nccnc4)C3)nc2n1	Cc1c(Br)c(C)c2ccc(NC3CN(c4nccnc4)C3)nc2n1	6-bromo-5,7-dimethyl-N-[1-(pyrazin-2-yl)azetidin-3-yl]-1,8-naphthyridin-2-amine	6-bromo-5,7-dimethyl-N-[1-(pyrazin-2-yl)azetidin-3-yl]-1,8-naphthyridin-2-amine;2415516-81-1;AKOS040723063;Row70571	384.069807	1.8007799999999996	both	mcescaf	pluskal_nencka_mce_5000_E17_id
SSVUVYKVZTVSJC-UHFFFAOYSA-N	SSVUVYKVZTVSJC	COc1ccc(N2C(=O)CCC2(C#N)c2ccc(Br)cc2)cc1	COc1ccc(N2C(=O)CCC2(C#N)c2ccc(Br)cc2)cc1	2-(4-bromophenyl)-1-(4-methoxyphenyl)-5-oxo-2-pyrrolidinecarbonitrile	2-(4-bromophenyl)-1-(4-methoxyphenyl)-5-oxo-2-pyrrolidinecarbonitrile;2-(4-bromophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-2-carbonitrile;575470-14-3;SMR000148225;MLS000557308;CHEMBL1370620;HMS2405L17;STK557582;AKOS005483736;NCGC00307899-01;EU-0017005;AB00458810-08;AJ-292/42152667;SR-01000114360;SR-01000114360-1;2-(4-Bromo-phenyl)-1-(4-methoxy-phenyl)-5-oxo-pyrrolidine-2-carbonitrile;Row141926	370.03169	3.105850000000001	missing	mcescaf	pluskal_nencka_mce_5000_E17_id
QQVKKESHLQFFMM-UHFFFAOYSA-N	QQVKKESHLQFFMM	Cc1ccccc1C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C	Cc1ccccc1C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C	1,3-dimethyl-8-(2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione	1,3-dimethyl-8-(2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;1040671-97-3;F5346-0178;AKOS024507869;SR-01000922448;SR-01000922448-1;Row66485	315.158292	1.3842	positive	mcescaf	pluskal_nencka_mce_5000_E17_id
NPVURCPDPDPBHZ-UHFFFAOYSA-N	NPVURCPDPDPBHZ	COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1	COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1	AKOS021676617	AKOS021676617;VU0614997-1;F3382-4398;N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2,4-dioxo-3-phenethyl-3,4-dihydropteridin-1(2H)-yl)acetamide;1040674-87-0;Row100056	479.136032	3.2239400000000007	both	mcescaf	pluskal_nencka_mce_5000_E17_id
TUKBLRJBXIQJPU-UHFFFAOYSA-N	TUKBLRJBXIQJPU	Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1	Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1	9-(dimethylamino)-3-(4-methylphenyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one	9-(dimethylamino)-3-(4-methylphenyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one;CHEMBL223496;6048-64-2;13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;SMR000105597;CBMicro_042660;Cambridge id 6048642;Oprea1_838644;MLS000109657;SCHEMBL8237296;DTXSID20353520;HMS2296F19;BDBM50177097;STK534526;AKOS005465993;PD119701;BIM-0042633.P001;AH-262/36083017;SR-01000226125;SR-01000226125-1;9-dimethylamino-3-(ptolyl)-3H-5-thia-1,3,6-triazafluoren-4-one;9-Dimethylamino-3-p-tolyl-3H-pyrido[3'',2'':4,5]thieno[3,2-d]pyrimidin-4-one;Row134943	336.104482	2.7875400000000017	positive	mcescaf	pluskal_nencka_mce_5000_E18_id
SIQRNBVTDOVKIA-UHFFFAOYSA-N	SIQRNBVTDOVKIA	O=C(N1CCCCCC1)N1CCN(C(=O)N2CCOCC2)CC1	O=C(N1CCCCCC1)N1CCN(C(=O)N2CCOCC2)CC1	1-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}azepane	1-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}azepane;825607-35-0;azepan-1-yl-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone;SMR000082561;MLS000066645;MLS002548716;F3083-0247;CHEMBL1574483;HMS2288K20;azepan-1-yl(4-(morpholine-4-carbonyl)piperazin-1-yl)methanone;AKOS002245062;VU0173289-4;AP-124/43237966;SR-01000300487;SR-01000300487-1;Z274553934;Row210131	324.216141	1.0522000000000007	positive	mcescaf	pluskal_nencka_mce_5000_E18_id
YMEPTRDFVLTCCT-VXLYETTFSA-N	YMEPTRDFVLTCCT	CC(=NNC(=O)c1c(C)onc1-c1ccccc1)c1ccc(C(=O)O)s1	C/C(=N\NC(=O)c1c(C)onc1-c1ccccc1)c1ccc(C(=O)O)s1	5-{N-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]ethanehydrazonoyl}-2-thiophenecarboxylic acid	5-{N-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]ethanehydrazonoyl}-2-thiophenecarboxylic acid;AK-968/41025994;STK427572;AKOS003290530;5-[(E)-C-methyl-N-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbonimidoyl]thiophene-2-carboxylic acid;5-[(1E)-1-{2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]hydrazinylidene}ethyl]thiophene-2-carboxylic acid;Row161100	369.078327	2.9648600000000007	both	mcescaf	pluskal_nencka_mce_5000_E18_id
QTMXCZCRGVTYQT-UHFFFAOYSA-N	QTMXCZCRGVTYQT	CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccco3)C2)C1c1ccco1	CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccco3)C2)C1c1ccco1	1-[3,11-di(furan-2-yl)-1-hydroxy-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]ethanone	1-[3,11-di(furan-2-yl)-1-hydroxy-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]ethanone;10-acetyl-3,11-di(2-furyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one;Oprea1_124300;STK196695;STK288216;AKOS002291942;AKOS002321502;AKOS016321422;AKOS016324745;5-acetyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;AK-968/14004818;10-acetyl-3,11-di-2-furyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one;10-acetyl-3,11-di(furan-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one;Row153684	388.142307	3.9224600000000014	both	mcescaf	pluskal_nencka_mce_5000_E18_id
FKUIDEJNJLBZNV-UHFFFAOYSA-N	FKUIDEJNJLBZNV	O=C(Nc1ccccc1)Nc1cc2c(cc1)nc(-c1cscn1)[nH]2	O=C(Nc1ccccc1)Nc1cc2c(cc1)nc(-c1cscn1)[nH]2	N-phenyl-N'-[2-(1,3-thiazol-4-yl)-1H-benzimidazol-5-yl]urea	N-phenyl-N'-[2-(1,3-thiazol-4-yl)-1H-benzimidazol-5-yl]urea;SCHEMBL13624132;1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;AR-009/42290079;Row232293	335.084081	2.76074	both	mcescaf	pluskal_nencka_mce_5000_E18_id
MCPSAWKMMXHAAK-UHFFFAOYSA-N	MCPSAWKMMXHAAK	CN(C(=O)Oc1c2ccc(Cl)cc2ncc1)c1ccccc1	CN(C(=O)Oc1c2ccc(Cl)cc2ncc1)c1ccccc1	7-chloro-4-quinolinyl methyl(phenyl)carbamate	7-chloro-4-quinolinyl methyl(phenyl)carbamate;(7-chloroquinolin-4-yl) N-methyl-N-phenylcarbamate;431935-03-4;Oprea1_308760;Oprea1_489387;SCHEMBL5645493;MCPSAWKMMXHAAK-UHFFFAOYSA-N;STK832436;AKOS002245476;CCG-112642;7-chloroquinolin-4-yl methyl(phenyl)carbamate;AP-124/40904286;SR-01000500076;SR-01000500076-1;Methyl-phenyl-carbamic Acid 7-chloro-quinolin-4-yl Ester;Row209987	312.066555	3.2519600000000013	positive	mcescaf	pluskal_nencka_mce_5000_E18_id
NNCWXSOGKGAMCC-UHFFFAOYSA-N	NNCWXSOGKGAMCC	O=C(Nc1c(C(=O)NC2CCS(=O)(=O)C2)c2c(CCC2)s1)c1csnn1	O=C(Nc1c(C(=O)NC2CCS(=O)(=O)C2)c2c(CCC2)s1)c1csnn1	N-{3-[(1,1-dioxidotetrahydrothiophen-3-yl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl}-1,2,3-thiadiazole-4-carboxamide	N-{3-[(1,1-dioxidotetrahydrothiophen-3-yl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl}-1,2,3-thiadiazole-4-carboxamide;STL201586;AKOS002241365;AKOS016317745;N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]thiadiazole-4-carboxamide;Row235263	412.033368	0.6580499999999998	both	mcescaf	pluskal_nencka_mce_5000_E18_id
RJPIAJFYTGIOTN-UHFFFAOYSA-N	RJPIAJFYTGIOTN	CCC(C)(C#CCN1CCOCC1)OCCOCc1ccccc1	CCC(C)(C#CCN1CCOCC1)OCCOCc1ccccc1	4-{4-[2-(benzyloxy)ethoxy]-4-methyl-2-hexynyl}morpholine	4-{4-[2-(benzyloxy)ethoxy]-4-methyl-2-hexynyl}morpholine;AP-460/41769172;4-[4-methyl-4-(2-phenylmethoxyethoxy)hex-2-ynyl]morpholine;MFCD03785732;AKOS001680604;AKOS022007278;Row218257	331.214744	2.669390000000001	positive	mcescaf	pluskal_nencka_mce_5000_E18_id
ZVQIHABOSMBFLD-UHFFFAOYSA-N	ZVQIHABOSMBFLD	CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1	CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1	5-chloro-N-[4-(difluoromethoxy)phenyl]-2-(ethylsulfonyl)pyrimidine-4-carboxamide	5-chloro-N-[4-(difluoromethoxy)phenyl]-2-(ethylsulfonyl)pyrimidine-4-carboxamide;STK909850;AKOS001872748;5-chloro-N-[4-(difluoromethoxy)phenyl]-2-ethylsulfonylpyrimidine-4-carboxamide;SR-01000301707;SR-01000301707-1;5-CHLORO-N~4~-[4-(DIFLUOROMETHOXY)PHENYL]-2-(ETHYLSULFONYL)-4-PYRIMIDINECARBOXAMIDE;Row234372	391.020511	1.7715599999999998	negative	mcescaf	pluskal_nencka_mce_5000_E19_id
QPNWNCGKXDUSFR-UHFFFAOYSA-N	QPNWNCGKXDUSFR	COc1c(CNC(=O)CC2CCN(C(C)=O)CC2)cccn1	COc1c(CNC(=O)CC2CCN(C(C)=O)CC2)cccn1	2-(1-ACETYLPIPERIDIN-4-YL)-N-[(2-METHOXYPYRIDIN-3-YL)METHYL]ACETAMIDE	2-(1-ACETYLPIPERIDIN-4-YL)-N-[(2-METHOXYPYRIDIN-3-YL)METHYL]ACETAMIDE;CHEMBL4979879;AKOS025226518	305.173942	0.8378799999999993	positive	mcescaf	pluskal_nencka_mce_5000_E19_id
FJKPKRPWYGRVLB-UHFFFAOYSA-N	FJKPKRPWYGRVLB	CC(=O)c1ccc(Sc2c(C(=O)O)cc(Cl)cc2)cc1	CC(=O)c1ccc(Sc2c(C(=O)O)cc(Cl)cc2)cc1	2-[(4-acetylphenyl)sulfanyl]-5-chlorobenzoic acid	2-[(4-acetylphenyl)sulfanyl]-5-chlorobenzoic acid;2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid;AE-641/30103049;Row107040	306.011743	4.066560000000003	negative	mcescaf	pluskal_nencka_mce_5000_E19_id
DLFSUJDCIWCXOK-UHFFFAOYSA-N	DLFSUJDCIWCXOK	Cc1c2nc(SCC(=O)N(c3ccccc3)C(C)C)[nH]c2ccc1	Cc1c2nc(SCC(=O)N(c3ccccc3)C(C)C)[nH]c2ccc1	931369-88-9	931369-88-9;2-[(4-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-phenyl-N-(propan-2-yl)acetamide;2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-phenyl-N-(propan-2-yl)acetamide;STK288047;AKOS001523153;VU0612351-1;F3366-5422;N-isopropyl-2-((4-methyl-1H-benzo[d]imidazol-2-yl)thio)-N-phenylacetamide;2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide;Row96305	339.140533	3.433270000000002	both	mcescaf	pluskal_nencka_mce_5000_E19_id
OLJWUBYLWNNFGF-UHFFFAOYSA-N	OLJWUBYLWNNFGF	CCn1c(NCCSc2nc3ccccc3n2C)nc2ccccc21	CCn1c(NCCSc2nc3ccccc3n2C)nc2ccccc21	1-ethyl-N-{2-[(1-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl}-1H-benzimidazol-2-amine	1-ethyl-N-{2-[(1-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl}-1H-benzimidazol-2-amine;ChemDiv3_015129;HMS1515P15;STK781231;1-ethyl-N-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]benzimidazol-2-amine;AKOS001720601;CCG-121569;AR-422/43115142;1-ETHYL-N-{2-[(1-METHYL-1H-1,3-BENZODIAZOL-2-YL)SULFANYL]ETHYL}-1H-1,3-BENZODIAZOL-2-AMINE;Row232825	351.151767	2.801640000000001	positive	mcescaf	pluskal_nencka_mce_5000_E19_id
ZMDDERVSCYEKPQ-UHFFFAOYSA-N	ZMDDERVSCYEKPQ	CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1	CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1	84434-11-7	"84434-11-7;Ethyl phenyl(2,4,6-trimethylbenzoyl)phosphinate;ETHYL (2,4,6-TRIMETHYLBENZOYL)PHENYLPHOSPHINATE;Ethyl (2,4,6-trimethylbenzoyl) phenylphosphinate;Ethyl trimethylbenzoyl phenylphosphinate;[ethoxy(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone;Phosphinic acid, phenyl(2,4,6-trimethylbenzoyl)-, ethyl ester;71TY9W41AJ;MFCD08692488;2,4,6-trimethylbenzoylphenylphosphinic acid ethyl ester;p-Phenyl-p-(2,4,6-trimethylbenzoyl)phosphinic Acid Ethyl Ester;UNII-71TY9W41AJ;EINECS 282-810-6;LUCIRIN TPO LIQUID;EC 282-810-6;SCHEMBL36028;DTXSID40868808;CHEBI:188868;LR 8893X;Phosphinic acid, P-phenyl-P-(2,4,6-trimethylbenzoyl)-, ethyl ester;AKOS015917958;CS-W018680;Ethyl (mesitylcarbonyl)phenylphosphinate;AC-27897;AS-15944;SY030295;2,4,6-Trimethylbenzoylethoxyphenylphosphine;FT-0703934;Ethyl(2,4,6-trimethylbenzoyl)phenylphosphinate;Ethylphenyl(2,4,6-trimethylbenzoyl)phosphinate;O11818;2,4,6-trimethylbenzoylphenylethoxyphosphine oxide;A856112;2,4,6-trimethyl benzoyl phenyl phosphinic ethyl ester;ETHYL TRIMETHYLBENZOYL PHENYLPHOSPHINATE [INCI];Q27265979;Lucirin TPO liquid (Ethyl-2, 4, 6 trimethylbenzoylphenyl phosphinate;""ethyl (2,4,6-trimethylbenzoyl)phenylphosphinate pound>>Phenyl(2,4,6-trimethylbenzoyl)phosphinic acid ethyl ester; 2,4,6-Trimethylbenzoylethoxyphenylphosphine oxide"""	316.122831	4.173320000000003	positive	mcescaf	pluskal_nencka_mce_5000_E19_id
GZFBPKGBJPZXAM-UHFFFAOYSA-N	GZFBPKGBJPZXAM	CCN=C1SC(C(=O)Nc2ccccc2OC)CC(=O)N1CC	CCN=C1SC(C(=O)Nc2ccccc2OC)CC(=O)N1CC	(2E)-3-ethyl-2-(ethylimino)-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide	(2E)-3-ethyl-2-(ethylimino)-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide;3-ethyl-2-(ethylimino)-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide;STK765835;3-ethyl-2-ethylimino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide;AKOS000583772;AKOS022014747;AG-205/15156141;SR-01000534801;SR-01000534801-1;Row116187	335.130363	1.5205799999999998	positive	mcescaf	pluskal_nencka_mce_5000_E19_id
VEJMFBKFPIFTRC-UHFFFAOYSA-N	VEJMFBKFPIFTRC	CC1=C(OC(C)C)C2(OC(C)C(c3ccccc3)(c3ccccc3)O2)C1=O	CC1=C(OC(C)C)C2(OC(C)C(c3ccccc3)(c3ccccc3)O2)C1=O	Row190175	Row190175	364.167459	4.234080000000003	positive	mcescaf	pluskal_nencka_mce_5000_E19_id
NBXVKVYHBHZJPB-UHFFFAOYSA-N	NBXVKVYHBHZJPB	COc1ccc(N(CC(O)CN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	COc1ccc(N(CC(O)CN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	N-[2-hydroxy-3-(4-methyl-1-piperidinyl)propyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide	N-[2-hydroxy-3-(4-methyl-1-piperidinyl)propyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide;AP-845/41615201;N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide;SR-01000318935;SR-01000318935-1;Row221035	432.208279	2.2859800000000003	positive	mcescaf	pluskal_nencka_mce_5000_E20_id
QBFGWJLMPQKWDK-UHFFFAOYSA-N	QBFGWJLMPQKWDK	O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2	O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2	AKOS005166938	AKOS005166938;AU-059/43521740;1-(2-oxo-2-spiro[4,5,6,7-tetrahydro-3aH-indazole-3,1'-cyclohexane]-2-yl-ethyl)pyrrolidin-2-one;Row239772	317.210327	2.700100000000001	positive	mcescaf	pluskal_nencka_mce_5000_E20_id
ILWJHXMFPODBRQ-WSDLNYQXSA-N	ILWJHXMFPODBRQ	COc1c(CSCc2ccco2)cc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1	COc1c(CSCc2ccco2)cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1	AKOS003306319	AKOS003306319;Row158549	493.996961	4.061950000000003	both	mcescaf	pluskal_nencka_mce_5000_E20_id
SBAYCLFSFVEBDA-UHFFFAOYSA-N	SBAYCLFSFVEBDA	O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1	O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1	3-[5-(1,3-thiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-4,5,6,7-tetrahydro-2,1-benzoxazole	3-[5-(1,3-thiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-4,5,6,7-tetrahydro-2,1-benzoxazole;2549021-20-5;AKOS040728056;F6783-0368;Row63946	344.130697	1.67356	positive	mcescaf	pluskal_nencka_mce_5000_E20_id
PNYWECOOWCXIFT-UHFFFAOYSA-N	PNYWECOOWCXIFT	CCOC(=O)c1c2nnn(C3CCCCC3)c(=O)c2c(C)s1	CCOC(=O)c1c2nnn(C3CCCCC3)c(=O)c2c(C)s1	ethyl 3-cyclohexyl-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate	ethyl 3-cyclohexyl-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate;ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate;352555-28-3;Oprea1_539865;STL325168;AKOS022125221;AH-262/37288013;Row134998	321.114712	3.205370000000002	positive	mcescaf	pluskal_nencka_mce_5000_E20_id
UTIOCIIPXALBEQ-UHFFFAOYSA-N	UTIOCIIPXALBEQ	Oc1ccc(N=Cc2cc(Br)c(N3CCOCC3)o2)cc1	Oc1ccc(N=Cc2cc(Br)c(N3CCOCC3)o2)cc1	4-[[4-bromo-5-(4-morpholinyl)-2-furanyl]methylideneamino]phenol	4-[[4-bromo-5-(4-morpholinyl)-2-furanyl]methylideneamino]phenol;4-({(E)-[4-bromo-5-(morpholin-4-yl)furan-2-yl]methylidene}amino)phenol;Oprea1_188250;MLS000704255;CHEMBL3189408;CHEBI:114396;HMS2553M21;4-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]phenol;STK205008;AKOS003253614;SMR000231694;Q27195797;4-({[4-bromo-5-(4-morpholinyl)-2-furyl]methylene}amino)phenol;Row190628	350.026604	2.05656	missing	mcescaf	pluskal_nencka_mce_5000_E20_id
GTNCRFAMGHPLJD-UHFFFAOYSA-N	GTNCRFAMGHPLJD	COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1	COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1	(6,6-dimethyl-3-phenyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-2(3H)-yl)(4-methoxyphenyl)methanone	(6,6-dimethyl-3-phenyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-2(3H)-yl)(4-methoxyphenyl)methanone;(6,6-dimethyl-3-phenyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl)-(4-methoxyphenyl)methanone;337486-36-9;Oprea1_071656;Oprea1_467458;MLS000561263;CHEMBL1432009;HMS2527A06;STK805149;AKOS000547267;AKOS022004337;SMR000176823;(6,6-Dimethyl-3-phenyl-3a,4,6,7-tetrahydro-3H-pyrano[4,3-c]pyrazol-2-yl)-(4-methoxy-phenyl)-methanone;Row140157	364.178693	3.491570000000002	positive	mcescaf	pluskal_nencka_mce_5000_E20_id
ANCXPXINDIZHDI-UHFFFAOYSA-N	ANCXPXINDIZHDI	Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1	Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1	N-(2-fluorophenyl)-3-{1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-3-methyl-1H-pyrazol-4-yl}propanamide	N-(2-fluorophenyl)-3-{1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-3-methyl-1H-pyrazol-4-yl}propanamide;AKOS001536552	440.111853	4.286850000000003	both	mcescaf	pluskal_nencka_mce_5000_E20_id
ZYMNBLQXUDVHOB-UHFFFAOYSA-N	ZYMNBLQXUDVHOB	COC(=O)C1=NN(C(=O)c2cc(Cl)ccc2)C(O)(C(C)(C)C)C1	COC(=O)C1=NN(C(=O)c2cc(Cl)ccc2)C(O)(C(C)(C)C)C1	MLS000702288	MLS000702288;SMR000225979;methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4,5-dihydro-1H-pyrazole-3-carboxylate;methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate;CHEMBL1444606;BDBM74497;cid_11836274;HMS2560I08;5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-2-pyrazoline-3-carboxylic acid methyl ester;methyl 5-tert-butyl-1-(3-chlorophenyl)carbonyl-5-oxidanyl-4H-pyrazole-3-carboxylate;5-tert-butyl-1-[(3-chlorophenyl)-oxomethyl]-5-hydroxy-4H-pyrazole-3-carboxylic acid methyl ester;Row120814	338.103335	2.39489	both	mcescaf	pluskal_nencka_mce_5000_E21_id
LQXDKGIREDUPFL-UHFFFAOYSA-N	LQXDKGIREDUPFL	O=C(NCC1(Sc2ccccc2)CCOCC1)c1ccco1	O=C(NCC1(Sc2ccccc2)CCOCC1)c1ccco1	1798015-20-9	1798015-20-9;N-{[4-(phenylsulfanyl)oxan-4-yl]methyl}furan-2-carboxamide;N-((4-(phenylthio)tetrahydro-2H-pyran-4-yl)methyl)furan-2-carboxamide;F6188-0509;AKOS024536237;N-[(4-Phenylsulfanyloxan-4-yl)methyl]furan-2-carboxamide;Row79519	317.108564	3.188180000000002	positive	mcescaf	pluskal_nencka_mce_5000_E21_id
MWAZUOMVQNNBHM-UHFFFAOYSA-N	MWAZUOMVQNNBHM	Nc1ccccc1NC1=C2C(=O)c3ccccc3OC2CCC1	Nc1ccccc1NC1=C2C(=O)c3ccccc3OC2CCC1	AK-928/13225003	AK-928/13225003;1-(2-aminoanilino)-2,3,4,4a-tetrahydro-9H-xanthen-9-one;Row148183	306.136828	2.484260000000001	positive	mcescaf	pluskal_nencka_mce_5000_E21_id
NNVFRSOIHASCSL-UHFFFAOYSA-N	NNVFRSOIHASCSL	FC(F)(F)c1cc(NCc2cnccc2)ncc1	FC(F)(F)c1cc(NCc2cnccc2)ncc1	N-[(pyridin-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-amine	N-[(pyridin-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-amine;2549048-77-1;AKOS015674593;Row64595	253.082682	2.617470000000001	positive	mcescaf	pluskal_nencka_mce_5000_E21_id
ZGTXXTZWJCUZSG-UHFFFAOYSA-N	ZGTXXTZWJCUZSG	CCCC(CCC)C(=O)NNc1cc(=O)c2c([nH]1)n(C)c(=O)n(C)c2=O	CCCC(CCC)C(=O)NNc1cc(=O)c2c([nH]1)n(C)c(=O)n(C)c2=O	N'-(5-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-7-yl)-2-propylpentanohydrazide	N'-(5-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-7-yl)-2-propylpentanohydrazide;SMR000161949;MLS000539682;CHEMBL1604462;N'-(1,3-dimethyl-2,4,5-trioxo-8H-pyrido[2,3-d]pyrimidin-7-yl)-2-propylpentanehydrazide;Row120395	363.190654	2.4756400000000003	both	mcescaf	pluskal_nencka_mce_5000_E21_id
MXMDZBPPJCQAIR-UHFFFAOYSA-N	MXMDZBPPJCQAIR	Cc1nc(N2CC(CN(C)S(C)(=O)=O)C2)c2ccncc2n1	Cc1nc(N2CC(CN(C)S(C)(=O)=O)C2)c2ccncc2n1	N-methyl-N-[(1-{2-methylpyrido[3,4-d]pyrimidin-4-yl}azetidin-3-yl)methyl]methanesulfonamide	N-methyl-N-[(1-{2-methylpyrido[3,4-d]pyrimidin-4-yl}azetidin-3-yl)methyl]methanesulfonamide;2549041-89-4;AKOS040729912;F6788-7945;Row62334	321.125946	-0.2029199999999986	positive	mcescaf	pluskal_nencka_mce_5000_E21_id
PAAJTXSXVPEGFW-UHFFFAOYSA-N	PAAJTXSXVPEGFW	CN1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2	CN1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2	4-chloro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-phenylbenzamide	4-chloro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-phenylbenzamide;4-CHLORO-N-{8-METHYL-8-AZABICYCLO[3.2.1]OCT-2-EN-3-YL}-N-PHENYLBENZAMIDE;ChemDiv3_003234;Oprea1_419023;Oprea1_783371;CBDivE_014441;CHEMBL1740718;HMS1482C22;STK996056;AKOS000573755;AKOS022000700;IDI1_021144;AH-262/31955030;BRD-A04975268-003-01-7;Row134779	352.134241	4.301880000000003	positive	mcescaf	pluskal_nencka_mce_5000_E21_id
IIFDEVAPXVPWPX-UHFFFAOYSA-N	IIFDEVAPXVPWPX	CCOc1cc(O)c(-c2n[nH]c(C)c2Oc2cccc(OC)c2)cc1	CCOc1cc(O)c(-c2n[nH]c(C)c2Oc2cccc(OC)c2)cc1	STK852987	STK852987;AKOS002249247;AKOS005630231;CCG-275511;F3385-3404;5-ethoxy-2-[4-(3-methoxyphenoxy)-3-methyl-1H-pyrazol-5-yl]phenol;879471-49-5;Row88776	340.142307	1.54354	both	mcescaf	pluskal_nencka_mce_5000_E21_id
OMFMUXTZRFDEAR-UHFFFAOYSA-N	OMFMUXTZRFDEAR	CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(sc(C)c3C)n12	CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(sc(C)c3C)n12	2,3-dimethyl-8-(pentylsulfanyl)-5-phenylthieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one	2,3-dimethyl-8-(pentylsulfanyl)-5-phenylthieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one;STK993133;AKOS003594486;AJ-292/14559318;4,5-dimethyl-12-pentylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one;Row140430	398.123503	4.843860000000005	positive	mcescaf	pluskal_nencka_mce_5000_E22_id
LNPNMISVXUACCK-UHFFFAOYSA-N	LNPNMISVXUACCK	CCOc1nccc(CNC(=O)NCc2cc(OCC)ncc2)c1	CCOc1nccc(CNC(=O)NCc2cc(OCC)ncc2)c1	1,3-bis[(2-ethoxypyridin-4-yl)methyl]urea	1,3-bis[(2-ethoxypyridin-4-yl)methyl]urea;2549024-19-1;AKOS040729408;Row69083	330.169191	1.2391599999999994	both	mcescaf	pluskal_nencka_mce_5000_E22_id
UBDFBZBGYROPMC-UHFFFAOYSA-N	UBDFBZBGYROPMC	CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1	CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1	N-cyclopropyl-2-(4-{[(1-phenylethyl)amino]sulfonyl}phenoxy)acetamide	N-cyclopropyl-2-(4-{[(1-phenylethyl)amino]sulfonyl}phenoxy)acetamide;N-cyclopropyl-2-[4-(1-phenylethylsulfamoyl)phenoxy]acetamide;AH-487/41976462;Row137339	374.130028	1.7583700000000002	negative	mcescaf	pluskal_nencka_mce_5000_E22_id
CNAQJIVROQMDBO-UHFFFAOYSA-N	CNAQJIVROQMDBO	CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O	CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O	2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-(3,5-dimethylphenyl)acetamide	2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-(3,5-dimethylphenyl)acetamide;942034-05-1;AKOS008300274;F3319-0206;Row69900	317.173942	1.86251	both	mcescaf	pluskal_nencka_mce_5000_E22_id
JWVFKULEDOKKGT-UHFFFAOYSA-N	JWVFKULEDOKKGT	CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1	CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1	5-[(5-acetyl-2-ethoxyphenyl)methyl]-2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one	5-[(5-acetyl-2-ethoxyphenyl)methyl]-2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one;664993-66-2;AL-281/42024040;STK605952;AKOS005541922;1-[3-({[5-(5-acetyl-2-ethoxybenzyl)-4,6-dihydroxy-2-pyrimidinyl]sulfanyl}methyl)-4-methoxyphenyl]ethanone;1-[3-({[5-(5-acetyl-2-ethoxybenzyl)-4,6-dihydroxypyrimidin-2-yl]sulfanyl}methyl)-4-methoxyphenyl]ethanone;Row163604	482.151158	3.302200000000002	both	mcescaf	pluskal_nencka_mce_5000_E22_id
AZWOXQNMSINONT-UHFFFAOYSA-N	AZWOXQNMSINONT	COc1ccc(-n2cc(C(=O)Nc3cc4ccccc4nc3)nn2)cc1	COc1ccc(-n2cc(C(=O)Nc3cc4ccccc4nc3)nn2)cc1	1-(4-METHOXYPHENYL)-N-(QUINOLIN-3-YL)-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE	1-(4-METHOXYPHENYL)-N-(QUINOLIN-3-YL)-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE;HMS3452M04;AKOS001887871	345.122575	1.5602399999999998	positive	mcescaf	pluskal_nencka_mce_5000_E22_id
FIJMJIDRVSYUNL-UHFFFAOYSA-N	FIJMJIDRVSYUNL	COc1c(S(=O)(=O)NCC(C)(C)c2cscc2)cc(C)c(C)c1	COc1c(S(=O)(=O)NCC(C)(C)c2cscc2)cc(C)c(C)c1	2319896-60-9	2319896-60-9;2-methoxy-4,5-dimethyl-N-(2-methyl-2-(thiophen-3-yl)propyl)benzenesulfonamide;2-methoxy-4,5-dimethyl-N-[2-methyl-2-(thiophen-3-yl)propyl]benzene-1-sulfonamide;AKOS040697384;F6357-1793;2-methoxy-4,5-dimethyl-N-(2-methyl-2-thiophen-3-ylpropyl)benzenesulfonamide;Row90082	353.111936	2.895090000000001	positive	mcescaf	pluskal_nencka_mce_5000_E22_id
GAAPCJMMGUQRMH-UHFFFAOYSA-N	GAAPCJMMGUQRMH	CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1	CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1	N-[2-(DIETHYLAMINO)ETHYL]-4-({1,4-DIOXO-OCTAHYDRO-1H-PYRIDO[1,2-A]PYRAZIN-2-YL}METHYL)BENZAMIDE	N-[2-(DIETHYLAMINO)ETHYL]-4-({1,4-DIOXO-OCTAHYDRO-1H-PYRIDO[1,2-A]PYRAZIN-2-YL}METHYL)BENZAMIDE;HMS3473F12;AKOS001938644;AKOS021787702	400.247441	1.3720800000000009	positive	mcescaf	pluskal_nencka_mce_5000_E22_id
QFBRLXGRJZLCEF-UHFFFAOYSA-N	QFBRLXGRJZLCEF	O=C(NCCn1ccc2c(occ2)c1=O)c1cc2nccnc2cc1	O=C(NCCn1ccc2c(occ2)c1=O)c1cc2nccnc2cc1	2034414-52-1	2034414-52-1;N-(2-(7-oxofuro[2,3-c]pyridin-6(7H)-yl)ethyl)quinoxaline-6-carboxamide;N-(2-{7-oxo-6H,7H-furo[2,3-c]pyridin-6-yl}ethyl)quinoxaline-6-carboxamide;AKOS026693982;F6524-0516;N-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]quinoxaline-6-carboxamide;Row76905	334.10659	1.95604	positive	mcescaf	pluskal_nencka_mce_5000_F3_id
DPXACDJXDLPITG-UHFFFAOYSA-N	DPXACDJXDLPITG	O=C(Nc1cc(-c2nc3c(cccn3)o2)c(Cl)cc1)C(F)(F)F	O=C(Nc1cc(-c2nc3c(cccn3)o2)c(Cl)cc1)C(F)(F)F	CHEMBL3115838	CHEMBL3115838;STL553945;AKOS037503523;AP-970/43519467;N-(4-chloro-3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2,2,2-trifluoroacetamide;N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,2,2-trifluoroacetamide;Row229051	341.017889	2.8549500000000005	both	mcescaf	pluskal_nencka_mce_5000_F3_id
OEDBJAARZXTYAG-UHFFFAOYSA-N	OEDBJAARZXTYAG	CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O	CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O	1903884-11-6	1903884-11-6;1-ethyl-N-(2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)ethyl)-1H-pyrazole-5-carboxamide;1-ethyl-N-(2-{2-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide;AKOS025390729;F6524-6082;2-ethyl-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]pyrazole-3-carboxamide;Row73387	331.110296	1.7748699999999995	both	mcescaf	pluskal_nencka_mce_5000_F3_id
FOYLGCGATQLGQW-UHFFFAOYSA-N	FOYLGCGATQLGQW	CCC(C)NC(=O)c1cc2c(nc3c(C)cccn3c2=O)n1C	CCC(C)NC(=O)c1cc2c(nc3c(C)cccn3c2=O)n1C	STK979520	STK979520;AKOS001894610;AKOS021671395;N-(butan-2-yl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide;N-(sec-butyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide;N-butan-2-yl-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide;N-SEC-BUTYL-1,9-DIMETHYL-4-OXO-1,4-DIHYDROPYRIDO[1,2-A]PYRROLO[2,3-D]PYRIMIDINE-2-CARBOXAMIDE;Row232075	312.158626	2.17076	positive	mcescaf	pluskal_nencka_mce_5000_F3_id
QNHJWADGCICVSM-UHFFFAOYSA-N	QNHJWADGCICVSM	C=C1C(=O)N=C(n2nc(C3CC3)cc2NC(=O)NC(C)(C)C)N=C1C	C=C1C(=O)N=C(n2nc(C3CC3)cc2NC(=O)NC(C)(C)C)N=C1C	2415566-63-9	2415566-63-9;3-tert-butyl-1-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl]urea;Row63897	342.180424	2.00658	missing	mcescaf	pluskal_nencka_mce_5000_F3_id
KRTZHFNOYJWHQO-UHFFFAOYSA-N	KRTZHFNOYJWHQO	COc1nc(OC)nc(Nc2ccc(I)cc2)n1	COc1nc(OC)nc(Nc2ccc(I)cc2)n1	N-(4-Iodophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine	N-(4-Iodophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine;KRTZHFNOYJWHQO-UHFFFAOYSA-N;CBMicro_025739;Cambridge id 5602774;CCG-12690;BIM-0025617.P001;AG-690/12352290;N-(4-Iodophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine #;(4,6-Dimethoxy-[1,3,5]triazin-2-yl)-(4-iodo-phenyl)-amine;Row126323	357.992674	0.5509599999999999	positive	mcescaf	pluskal_nencka_mce_5000_F3_id
JOPAMPQBGCJMFI-UHFFFAOYSA-N	JOPAMPQBGCJMFI	O=C(Nc1cc(N2CCCCC2=O)ccc1)Nc1ccccc1Cl	O=C(Nc1cc(N2CCCCC2=O)ccc1)Nc1ccccc1Cl	1208467-44-0	1208467-44-0;1-(2-chlorophenyl)-3-[3-(2-oxopiperidin-1-yl)phenyl]urea;1-(2-chlorophenyl)-3-(3-(2-oxopiperidin-1-yl)phenyl)urea;AKOS024521395;F5833-6806;Row84723	343.108754	3.3590700000000018	both	mcescaf	pluskal_nencka_mce_5000_F3_id
YOBWYPXYOZOCEU-UHFFFAOYSA-N	YOBWYPXYOZOCEU	COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1	COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1	N-cyclopentyl-4-(3-methoxyphenyl)piperazine-1-carbothioamide	N-cyclopentyl-4-(3-methoxyphenyl)piperazine-1-carbothioamide;STK049229;AKOS002320005;SR-01000264155;SR-01000264155-1;N-CYCLOPENTYL-4-(3-METHOXYPHENYL)TETRAHYDRO-1(2H)-PYRAZINECARBOTHIOAMIDE;Row141377	319.171833	1.791279999999999	both	mcescaf	pluskal_nencka_mce_5000_F3_id
ZUWOMEDNOBVTMY-UHFFFAOYSA-N	ZUWOMEDNOBVTMY	O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1	O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1	1210807-14-9	1210807-14-9;1-cyclohexyl-3-(2-(furan-2-yl)-2-morpholinoethyl)urea;1-cyclohexyl-3-[2-(furan-2-yl)-2-(morpholin-4-yl)ethyl]urea;F5832-5312;AKOS024521046;VU0522641-1;1-cyclohexyl-3-[2-(furan-2-yl)-2-morpholin-4-ylethyl]urea;Row68533	321.205242	2.23009	both	mcescaf	pluskal_nencka_mce_5000_F4_id
BOMNUWULLKLFNL-UHFFFAOYSA-N	BOMNUWULLKLFNL	COC(=O)c1cn2c(I)cnc2cc1	COC(=O)c1cn2c(I)cnc2cc1	Methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate	Methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate;460087-82-5;3-IODOIMIDAZO[1,2-A]PYRIDINE-6-CARBOXYLIC ACID METHYL ESTER;MFCD07021385;SCHEMBL3490961;DTXSID80585921;BOMNUWULLKLFNL-UHFFFAOYSA-N;AKOS005070383;PB32484;SY229611;CS-0055191;P10430;3Y-0815;Methyl3-iodoimidazo[1,2-a]pyridine-6-carboxylate;J-522187;3-iodo-imidazo[1,2-a]pyridine-6-carboxylic acid methyl ester	301.955225	1.45658	positive	mcescaf	pluskal_nencka_mce_5000_F4_id
AJCTXKDDRHDHGM-UHFFFAOYSA-N	AJCTXKDDRHDHGM	O=C(NCc1cccs1)N(CCc1cccs1)Cc1cnccc1	O=C(NCc1cccs1)N(CCc1cccs1)Cc1cnccc1	1396792-95-2	1396792-95-2;1-(pyridin-3-ylmethyl)-1-(2-(thiophen-2-yl)ethyl)-3-(thiophen-2-ylmethyl)urea;1-[(pyridin-3-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-3-[(thiophen-2-yl)methyl]urea;AKOS024522468;F5854-1976;1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-(thiophen-2-ylmethyl)urea;Row88479	357.096954	3.994970000000003	positive	mcescaf	pluskal_nencka_mce_5000_F4_id
FAJCQQIPQLYODW-UHFFFAOYSA-N	FAJCQQIPQLYODW	CC(C)CC(=O)Nc1nc(-c2ccc(Br)cc2)ns1	CC(C)CC(=O)Nc1nc(-c2ccc(Br)cc2)ns1	N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-3-methylbutanamide	N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-3-methylbutanamide;898628-39-2;STK820654;AKOS001525155;CCG-152806;Z1213681746;Row235242	339.004095	3.1915700000000014	both	mcescaf	pluskal_nencka_mce_5000_F4_id
BTUOPULVRLMQFF-UHFFFAOYSA-N	BTUOPULVRLMQFF	O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Cl	O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Cl	1-(2-chlorophenyl)-3-[4-(diphenylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione	1-(2-chlorophenyl)-3-[4-(diphenylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione;487032-24-6;3-(4-benzhydrylpiperazin-1-yl)-1-(2-chlorophenyl)pyrrolidine-2,5-dione;AJ-292/41686181;STK137111;AKOS002225862;AKOS016302013;Row141225	459.171355	3.889070000000003	positive	mcescaf	pluskal_nencka_mce_5000_F4_id
UTDVHCQTKWTQEA-ZDUSSCGKSA-N	UTDVHCQTKWTQEA	Cc1cc(=O)oc2c1ccc(NC(=O)C1CCCN1C(=O)CN)c2	Cc1cc(=O)oc2c1ccc(NC(=O)[C@@H]1CCCN1C(=O)CN)c2	67341-40-6	"67341-40-6;L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-;(2S)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;Gly-Pro-AMC;GP-AMC (hydrobromide);Gly-pro-mca;SCHEMBL740253;DTXSID70986605;Gly-pro-4-methylcoumaryl-7-amide;Glycylprolyl-4-methylcoumaryl-7-amide;AKOS030213060;HY-137834A;CS-0883510;1-Glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)pyrrolidine-2-carboximidic acid;115035-46-6;Gly-Pro-AMC (hydrobromide);Glycyl-L-proline 7-amido-4-methylcoumarin hydrobromide;Gly-Pro-7-amido-4-methylcoumarin hydrobromide;""(2S)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrobromide"";MFCD00152092;AS-80046;HY-137834;CS-0142320;E81772;G-6350;A1-10302;Gly-Pro-7-amido-4-methylcoumarin hydrobromide, dipeptidylpeptidase??IV substrate;L-Prolinamide,glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-,monohydrobromide(9ci);(2S)-1-(2-aminoacetyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide hydrobromide"	329.137556	1.0257699999999996	both	mcescaf	pluskal_nencka_mce_5000_F4_id
NBOKTKNVYVFHAT-UHFFFAOYSA-N	NBOKTKNVYVFHAT	O=C1C2N=C(c3ccccc3)OC2CC(CCO)N1Cc1ccccc1	O=C1C2N=C(c3ccccc3)OC2CC(CCO)N1Cc1ccccc1	Row209943	Row209943	350.163043	2.27468	missing	mcescaf	pluskal_nencka_mce_5000_F4_id
CRBQCTYDCLJXCD-UHFFFAOYSA-N	CRBQCTYDCLJXCD	CN(C1=NS(=O)(=O)c2ccccc12)C1CCN(Cc2c3CCCc3nn2C)C1	CN(C1=NS(=O)(=O)c2ccccc12)C1CCN(Cc2c3CCCc3nn2C)C1	2640947-98-2	2640947-98-2;3-{methyl[1-({2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)pyrrolidin-3-yl]amino}-1??,2-benzothiazole-1,1-dione;AKOS040730657;F6789-7994;3-{methyl[1-({2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)pyrrolidin-3-yl]amino}-1lambda,2-benzothiazole-1,1-dione;Row68600	399.172896	1.2371499999999995	positive	mcescaf	pluskal_nencka_mce_5000_F4_id
FMGBXCVXVTZSMS-UHFFFAOYSA-N	FMGBXCVXVTZSMS	O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1	O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1	1'-{1-[4-(PIPERIDIN-1-YL)PYRIMIDIN-5-YL]PIPERIDINE-4-CARBONYL}-1,4'-BIPIPERIDINE	1'-{1-[4-(PIPERIDIN-1-YL)PYRIMIDIN-5-YL]PIPERIDINE-4-CARBONYL}-1,4'-BIPIPERIDINE;HMS3562C14;AKOS021943082;BRD-K02970134-001-01-4	440.32636	2.3989800000000017	positive	mcescaf	pluskal_nencka_mce_5000_F5_id
ANDCOOMDDOLLRM-FYJGNVAPSA-N	ANDCOOMDDOLLRM	Fc1ccc(Nc2nc(NN=Cc3ccco3)nc(N3CCCCC3)n2)cc1	Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1	N-(4-fluorophenyl)-4-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine	N-(4-fluorophenyl)-4-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine;CHEMBL3303525;STK761004;AKOS001605875;4-N-(4-fluorophenyl)-2-N-[(E)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;AK-968/36945024;2-furaldehyde [4-(4-fluoroanilino)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone;2-FURALDEHYDE 2-[4-(4-FLUOROANILINO)-6-PIPERIDINO-1,3,5-TRIAZIN-2-YL]HYDRAZONE;Row156551	381.171336	2.20645	both	mcescaf	pluskal_nencka_mce_5000_F5_id
LLWDYFGXLYSQLN-UHFFFAOYSA-N	LLWDYFGXLYSQLN	FC(F)(F)c1cc(Nc2c3CCCc3nc3ncnn23)ccc1	FC(F)(F)c1cc(Nc2c3CCCc3nc3ncnn23)ccc1	AKOS000657949	AKOS000657949;CCG-311053;N-(6,7-DIHYDRO-5H-CYCLOPENTA[D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-8-YL)-N-[3-(TRIFLUOROMETHYL)PHENYL]AMINE;Row203687	319.10448	2.2358400000000005	both	mcescaf	pluskal_nencka_mce_5000_F5_id
LPPHAQLELVSCMO-UHFFFAOYSA-N	LPPHAQLELVSCMO	Cc1nc(N2CCN(Cc3c(C)onc3)CC2)cc(N2CCOCC2)n1	Cc1nc(N2CCN(Cc3c(C)onc3)CC2)cc(N2CCOCC2)n1	4-(2-methyl-6-{4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)morpholine	4-(2-methyl-6-{4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)morpholine;2549029-81-2;AKOS040709884;F6619-6155;Row94126	358.211724	0.3148900000000012	positive	mcescaf	pluskal_nencka_mce_5000_F5_id
CVKUZAHWFYKSOE-UHFFFAOYSA-N	CVKUZAHWFYKSOE	CN1CCC(N2CCN(S(=O)(=O)c3cn4CCCNC(=O)c4c3)CC2)CC1	CN1CCC(N2CCN(S(=O)(=O)c3cn4CCCNC(=O)c4c3)CC2)CC1	8-{[4-(1-METHYLPIPERIDIN-4-YL)PIPERAZIN-1-YL]SULFONYL}-1H,2H,3H,4H,5H-PYRROLO[1,2-A][1,4]DIAZEPIN-1-ONE	8-{[4-(1-METHYLPIPERIDIN-4-YL)PIPERAZIN-1-YL]SULFONYL}-1H,2H,3H,4H,5H-PYRROLO[1,2-A][1,4]DIAZEPIN-1-ONE;AKOS024446986	395.199111	-0.140619999999997	positive	mcescaf	pluskal_nencka_mce_5000_F5_id
MZUILEPRUHULHH-UHFFFAOYSA-N	MZUILEPRUHULHH	COC(=O)c1ccccc1SCc1nc2ccccc2nc1C	COC(=O)c1ccccc1SCc1nc2ccccc2nc1C	methyl 2-{[(3-methylquinoxalin-2-yl)methyl]sulfanyl}benzoate	methyl 2-{[(3-methylquinoxalin-2-yl)methyl]sulfanyl}benzoate;methyl 2-[(3-methylquinoxalin-2-yl)methylsulfanyl]benzoate;STK665763;AKOS005536516;AO-080/43441999;methyl 2-{[(3-methyl-2-quinoxalinyl)methyl]sulfanyl}benzoate;Row196677	324.093249	3.3165600000000017	positive	mcescaf	pluskal_nencka_mce_5000_F5_id
JOYQJNOBYSQGIC-UHFFFAOYSA-N	JOYQJNOBYSQGIC	O=C(Nc1cc(OC(=O)c2c(Cl)ccc(S(=O)(=O)N3CCCCC3)c2)ccc1)c1ccco1	O=C(Nc1cc(OC(=O)c2c(Cl)ccc(S(=O)(=O)N3CCCCC3)c2)ccc1)c1ccco1	3-(2-furoylamino)phenyl 2-chloro-5-(1-piperidinylsulfonyl)benzoate	3-(2-furoylamino)phenyl 2-chloro-5-(1-piperidinylsulfonyl)benzoate;CDS1_004184;CBMicro_023768;MixCom6_000792;Oprea1_393037;Oprea1_680627;DivK1c_005224;CCG-10967;[3-(furan-2-carbonylamino)phenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate;AKOS000729738;BIM-0023832.P001;EU-0069499;AK-918/11144073;SR-01000413015;SR-01000413015-1;3-(FURAN-2-AMIDO)PHENYL 2-CHLORO-5-(PIPERIDINE-1-SULFONYL)BENZOATE;Row144309	488.080885	3.5186500000000027	both	mcescaf	pluskal_nencka_mce_5000_F5_id
RDCNYYGMDFXXCQ-UHFFFAOYSA-N	RDCNYYGMDFXXCQ	COc1cc(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3c2c(C)no3)c(OC)cc1	COc1cc(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3c2c(C)no3)c(OC)cc1	4-(2,5-DIMETHOXYPHENYL)-7-(2-HYDROXYPHENYL)-3-METHYL-4H,5H,6H,7H,8H,9H-[1,2]OXAZOLO[5,4-B]QUINOLIN-5-ONE	4-(2,5-DIMETHOXYPHENYL)-7-(2-HYDROXYPHENYL)-3-METHYL-4H,5H,6H,7H,8H,9H-[1,2]OXAZOLO[5,4-B]QUINOLIN-5-ONE;HMS3466P01;AKOS004932048	432.168522	2.677340000000001	both	mcescaf	pluskal_nencka_mce_5000_F5_id
LZGTVGLAZZLKQO-UHFFFAOYSA-N	LZGTVGLAZZLKQO	Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1	Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1	N-(1-{3-[4-(2-METHYL-1,3-THIAZOL-4-YL)PHENYL]-1,2,4-OXADIAZOL-5-YL}ETHYL)FURAN-2-CARBOXAMIDE	N-(1-{3-[4-(2-METHYL-1,3-THIAZOL-4-YL)PHENYL]-1,2,4-OXADIAZOL-5-YL}ETHYL)FURAN-2-CARBOXAMIDE;AKOS021881055	380.094311	3.328350000000002	positive	mcescaf	pluskal_nencka_mce_5000_F6_id
BBECAEYKLOELER-UHFFFAOYSA-N	BBECAEYKLOELER	COc1cc2c(cc1)cc(C(=O)N1CCC(CC(=O)NCCc3c[nH]c4c3cc(OC)cc4)CC1)[nH]2	COc1cc2c(cc1)cc(C(=O)N1CCC(CC(=O)NCCc3c[nH]c4c3cc(OC)cc4)CC1)[nH]2	N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]-2-[1-(6-METHOXY-1H-INDOLE-2-CARBONYL)PIPERIDIN-4-YL]ACETAMIDE	N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]-2-[1-(6-METHOXY-1H-INDOLE-2-CARBONYL)PIPERIDIN-4-YL]ACETAMIDE;HMS3537L02;AKOS005023770	488.242356	2.37652	both	mcescaf	pluskal_nencka_mce_5000_F6_id
POTSZTVEBCDIBK-UHFFFAOYSA-N	POTSZTVEBCDIBK	CCCCN(C)C(=O)c1nc(-c2cc(N3CCCCC3)ncc2)no1	CCCCN(C)C(=O)c1nc(-c2cc(N3CCCCC3)ncc2)no1	N-BUTYL-N-METHYL-3-[2-(PIPERIDIN-1-YL)PYRIDIN-4-YL]-1,2,4-OXADIAZOLE-5-CARBOXAMIDE	N-BUTYL-N-METHYL-3-[2-(PIPERIDIN-1-YL)PYRIDIN-4-YL]-1,2,4-OXADIAZOLE-5-CARBOXAMIDE;AKOS021813823	343.200825	2.17866	positive	mcescaf	pluskal_nencka_mce_5000_F6_id
OCJDPDFMQFBQBV-UHFFFAOYSA-N	OCJDPDFMQFBQBV	Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1	Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1	3-[4-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one	3-[4-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2548980-02-3;AKOS040729423;F6788-0059;Row57876	383.193295	1.4575899999999995	positive	mcescaf	pluskal_nencka_mce_5000_F6_id
XFIAUWGQYZAGIK-UHFFFAOYSA-N	XFIAUWGQYZAGIK	Cc1ccc(N(C)C(=O)c2nc3cc(-c4ccccn4)nn3c(C)c2)cc1	Cc1ccc(N(C)C(=O)c2nc3cc(-c4ccccn4)nn3c(C)c2)cc1	N,7-DIMETHYL-N-(4-METHYLPHENYL)-2-(PYRIDIN-2-YL)PYRAZOLO[1,5-A]PYRIMIDINE-5-CARBOXAMIDE	N,7-DIMETHYL-N-(4-METHYLPHENYL)-2-(PYRIDIN-2-YL)PYRAZOLO[1,5-A]PYRIMIDINE-5-CARBOXAMIDE;AKOS021806526	357.15896	2.545770000000001	positive	mcescaf	pluskal_nencka_mce_5000_F6_id
BEKMKBIVNPGLLD-UHFFFAOYSA-N	BEKMKBIVNPGLLD	CC(C)N1COc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2C1	CC(C)N1COc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2C1	1010880-76-8	1010880-76-8;3-(4-fluorophenyl)-9-isopropyl-9,10-dihydrochromeno[8,7-e][1,3]oxazin-4(8H)-one;STK647429;AKOS002298976;F3385-6212;3-(4-fluorophenyl)-9-(propan-2-yl)-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one;3-(4-fluorophenyl)-9-propan-2-yl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;Row89900	339.127072	3.733730000000003	missing	mcescaf	pluskal_nencka_mce_5000_F6_id
URRQVYWHJIUKHU-UHFFFAOYSA-N	URRQVYWHJIUKHU	CCCCN(CC)S(=O)(=O)c1cc(-c2nnc(C)o2)co1	CCCCN(CC)S(=O)(=O)c1cc(-c2nnc(C)o2)co1	N-butyl-N-ethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)furan-2-sulfonamide	N-butyl-N-ethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)furan-2-sulfonamide;CHEMBL4957309;HMS3563M18;AKOS021881654	313.109627	1.90598	positive	mcescaf	pluskal_nencka_mce_5000_F6_id
AZANZUXRPZRNKY-UHFFFAOYSA-N	AZANZUXRPZRNKY	CN1CCCC1=NC(=Nc1ccccc1)N1CCN(C(N=C2CCCN2C)=Nc2ccccc2)CC1	CN1CCCC1=NC(=Nc1ccccc1)N1CCN(C(N=C2CCCN2C)=Nc2ccccc2)CC1	Row106791	Row106791	484.306293	3.4663800000000027	positive	mcescaf	pluskal_nencka_mce_5000_F6_id
ZHPXCURWQJFPOR-UHFFFAOYSA-N	ZHPXCURWQJFPOR	CCc1nnc(-c2ccc(S(=O)(=O)N3CCN(C(C)C)CC3)o2)o1	CCc1nnc(-c2ccc(S(=O)(=O)N3CCN(C(C)C)CC3)o2)o1	1-{[5-(5-ETHYL-1,3,4-OXADIAZOL-2-YL)FURAN-2-YL]SULFONYL}-4-(PROPAN-2-YL)PIPERAZINE	1-{[5-(5-ETHYL-1,3,4-OXADIAZOL-2-YL)FURAN-2-YL]SULFONYL}-4-(PROPAN-2-YL)PIPERAZINE;HMS3563A21;AKOS021803066	354.136176	1.0639599999999998	missing	mcescaf	pluskal_nencka_mce_5000_F7_id
IGWVYCNDUVLPNF-UHFFFAOYSA-N	IGWVYCNDUVLPNF	CN(CC1CN(c2c3ccsc3ncn2)C1)C(=O)C1CC1	CN(CC1CN(c2c3ccsc3ncn2)C1)C(=O)C1CC1	N-methyl-N-[(1-{thieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)methyl]cyclopropanecarboxamide	N-methyl-N-[(1-{thieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)methyl]cyclopropanecarboxamide;2549056-07-5;AKOS040729888;F6788-7710;Row59195	302.120132	1.18687	positive	mcescaf	pluskal_nencka_mce_5000_F7_id
NDMFYLCEHWHGPB-UHFFFAOYSA-N	NDMFYLCEHWHGPB	CC(C)Sc1ccc(CC(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cc1	CC(C)Sc1ccc(CC(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cc1	1208417-91-7	1208417-91-7;1-(4-(5-isopropyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-2-(4-(isopropylthio)phenyl)ethanone;1-{4-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-2-[4-(propan-2-ylsulfanyl)phenyl]ethan-1-one;AKOS024514735;VU0648199-1;F5596-0394;1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone;Row73410	387.198048	4.370060000000004	positive	mcescaf	pluskal_nencka_mce_5000_F7_id
ZVSQZFYXLFIKKV-UHFFFAOYSA-N	ZVSQZFYXLFIKKV	COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1	COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1	2320422-27-1	2320422-27-1;N-(2,6-difluorophenyl)-3-(4-(methoxymethyl)-1H-1,2,3-triazol-1-yl)pyrrolidine-1-carboxamide;N-(2,6-difluorophenyl)-3-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-1-carboxamide;AKOS040704015;F6561-1017;N-(2,6-difluorophenyl)-3-[4-(methoxymethyl)triazol-1-yl]pyrrolidine-1-carboxamide;Row64952	337.135031	1.74628	both	mcescaf	pluskal_nencka_mce_5000_F7_id
WVZCDNUESSHTIC-UHFFFAOYSA-N	WVZCDNUESSHTIC	O=C(NCC(c1cscc1)N1CCC1)c1noc(-c2ccccc2)c1	O=C(NCC(c1cscc1)N1CCC1)c1noc(-c2ccccc2)c1	2034541-42-7	2034541-42-7;N-(2-(azetidin-1-yl)-2-(thiophen-3-yl)ethyl)-5-phenylisoxazole-3-carboxamide;N-[2-(azetidin-1-yl)-2-(thiophen-3-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide;AKOS025314547;F6353-7228;N-[2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-5-phenyl-1,2-oxazole-3-carboxamide;Row86219	353.119798	3.090460000000002	positive	mcescaf	pluskal_nencka_mce_5000_F7_id
QQUHTNVFSVKOHP-UHFFFAOYSA-N	QQUHTNVFSVKOHP	Cn1cc(-c2ncc(CNC(=O)Cn3cnc4ccccc43)cc2)cn1	Cn1cc(-c2ncc(CNC(=O)Cn3cnc4ccccc43)cc2)cn1	2034461-58-8	2034461-58-8;2-(1H-1,3-benzodiazol-1-yl)-N-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}acetamide;2-(1H-benzo[d]imidazol-1-yl)-N-((6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)methyl)acetamide;AKOS026704391;F6560-8115;2-(benzimidazol-1-yl)-N-[[6-(1-methylpyrazol-4-yl)pyridin-3-yl]methyl]acetamide;Row85221	346.154209	1.2850499999999991	both	mcescaf	pluskal_nencka_mce_5000_F7_id
AQZPHKLAAZIRHR-UHFFFAOYSA-N	AQZPHKLAAZIRHR	CCCCS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1	CCCCS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1	1170302-10-9	1170302-10-9;2-(1-(butylsulfonyl)piperidin-4-yl)-5-cyclopropyl-1,3,4-oxadiazole;2-(1-butylsulfonylpiperidin-4-yl)-5-cyclopropyl-1,3,4-oxadiazole;1-(butane-1-sulfonyl)-4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidine;AKOS024514989;VU0648413-1;F5597-0098;Row71687	313.146013	2.1468800000000003	positive	mcescaf	pluskal_nencka_mce_5000_F7_id
FTTLALLSNKHORJ-UHFFFAOYSA-N	FTTLALLSNKHORJ	CC(NC(=O)C1CCN(C(=O)N2CCOc3c2cc(Cl)cc3)CC1)c1ccccc1	CC(NC(=O)C1CCN(C(=O)N2CCOc3c2cc(Cl)cc3)CC1)c1ccccc1	1-(6-CHLORO-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-4-CARBONYL)-N-(1-PHENYLETHYL)PIPERIDINE-4-CARBOXAMIDE	1-(6-CHLORO-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-4-CARBONYL)-N-(1-PHENYLETHYL)PIPERIDINE-4-CARBOXAMIDE;CHEMBL1570906;HMS1861G05;HMS3471F01;AKOS001876103;AKOS021758299;NCGC00121379-01;SR-01000157474;SR-01000157474-1;E216-0118	427.166269	3.3504700000000023	both	mcescaf	pluskal_nencka_mce_5000_F7_id
POLXXTLPDZTPCH-UHFFFAOYSA-N	POLXXTLPDZTPCH	Cc1c(C(=O)NCCc2ccccc2)nnn1-c1cc2c(-c3ccccc3)onc2cc1	Cc1c(C(=O)NCCc2ccccc2)nnn1-c1cc2c(-c3ccccc3)onc2cc1	5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide	5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide;951897-04-4;5-methyl-N-phenethyl-1-(3-phenylbenzo[c]isoxazol-5-yl)-1H-1,2,3-triazole-4-carboxamide;STK731955;AKOS002336420;VU0613048-1;F3375-1653;Row103145	423.169525	3.1938400000000016	positive	mcescaf	pluskal_nencka_mce_5000_F8_id
GFNMXHZYFOHHLO-UHFFFAOYSA-N	GFNMXHZYFOHHLO	O=C1C2CC(c3ccc(F)cc3)NN2C=CN1CCC(=O)N1CCSCC1	O=C1C2CC(c3ccc(F)cc3)NN2C=CN1CCC(=O)N1CCSCC1	1326935-32-3	1326935-32-3;2-(4-fluorophenyl)-5-[3-oxo-3-(thiomorpholin-4-yl)propyl]-4H,5H-pyrazolo[1,5-a]pyrazin-4-one;Row75821	390.152575	1.66989	missing	mcescaf	pluskal_nencka_mce_5000_F8_id
XJFGAKWLSFLFAN-UHFFFAOYSA-N	XJFGAKWLSFLFAN	COc1c2oc(C(=O)NCCn3nc(-n4nc(C)cc4C)ccc3=O)cc2ccc1	COc1c2oc(C(=O)NCCn3nc(-n4nc(C)cc4C)ccc3=O)cc2ccc1	1351646-81-5	1351646-81-5;N-(2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxopyridazin-1(6H)-yl)ethyl)-7-methoxybenzofuran-2-carboxamide;N-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]ethyl}-7-methoxy-1-benzofuran-2-carboxamide;AKOS024540735;VU0538303-1;F6231-0488;N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-7-methoxy-1-benzofuran-2-carboxamide;Row78301	407.159354	1.88556	both	mcescaf	pluskal_nencka_mce_5000_F8_id
NDTLIXTXZSLPIO-UHFFFAOYSA-N	NDTLIXTXZSLPIO	Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1	Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1	1-isopentyl-N-mesityl-2-pyrrolidinecarboxamide	1-isopentyl-N-mesityl-2-pyrrolidinecarboxamide;1-(3-methylbutyl)-N-(2,4,6-trimethylphenyl)pyrrolidine-2-carboxamide;SMR000114103;CBDivE_008907;MLS000548553;CHEMBL1488085;HMS2376H23;STK670448;AKOS001705823;AKOS022009535;EU-0017443;SR-01000510460;SR-01000510460-1;1-(3-methylbutyl)-N-(2,4,6-trimethylphenyl)prolinamide;Row115016	302.235814	3.5161200000000026	positive	mcescaf	pluskal_nencka_mce_5000_F8_id
WWMFPARBHWYKPE-UHFFFAOYSA-N	WWMFPARBHWYKPE	COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1	COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1	5-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-7-(4-methoxyphenyl)-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide	5-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-7-(4-methoxyphenyl)-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;STK606030;AKOS005542118;AO-022/43455242;Row193624	470.15902	3.220130000000001	both	mcescaf	pluskal_nencka_mce_5000_F8_id
PPDUOJLUSWPGHU-UHFFFAOYSA-N	PPDUOJLUSWPGHU	COC(=O)N1CCc2c(cc(Br)cc2)C1C(=O)NCCCN1CCCC1=O	COC(=O)N1CCc2c(cc(Br)cc2)C1C(=O)NCCCN1CCCC1=O	1351581-25-3	1351581-25-3;methyl 7-bromo-1-((3-(2-oxopyrrolidin-1-yl)propyl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate;methyl 7-bromo-1-{[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxylate;AKOS024544688;VU0541286-1;F6249-1298;methyl 7-bromo-1-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;Row74956	437.095018	2.13398	both	mcescaf	pluskal_nencka_mce_5000_F8_id
BSEVLVCWJOGTCN-UHFFFAOYSA-N	BSEVLVCWJOGTCN	O=C(c1cocc1)N1CCN(C2CCS(=O)(=O)CC2)CC1	O=C(c1cocc1)N1CCN(C2CCS(=O)(=O)CC2)CC1	2034287-40-4	2034287-40-4;(4-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperazin-1-yl)(furan-3-yl)methanone;4-[4-(furan-3-carbonyl)piperazin-1-yl]-1lambda6-thiane-1,1-dione;AKOS025328306;F6524-6189;[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-(furan-3-yl)methanone;Row57683	312.114378	0.5598900000000002	positive	mcescaf	pluskal_nencka_mce_5000_F8_id
XWQVDFNFNSKQER-UHFFFAOYSA-N	XWQVDFNFNSKQER	CC1CN(C(=O)C(C)NS(=O)(=O)c2cc(Cl)ccc2)CC(C)O1	CC1CN(C(=O)C(C)NS(=O)(=O)c2cc(Cl)ccc2)CC(C)O1	1008052-12-7	1008052-12-7;3-chloro-N-(1-(2,6-dimethylmorpholino)-1-oxopropan-2-yl)benzenesulfonamide;3-chloro-N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]benzenesulfonamide;3-chloro-N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]benzene-1-sulfonamide;HMS1596E03;AKOS000813390;AKOS016403545;VU0618342-1;SR-01000280379;SR-01000280379-1;Z31454802;F3394-1034;Row232010	360.091056	1.53459	both	mcescaf	pluskal_nencka_mce_5000_F8_id
IEFFNKVUELYJNX-UHFFFAOYSA-N	IEFFNKVUELYJNX	CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccccc2F)CC1	CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccccc2F)CC1	1705332-11-1	1705332-11-1;1-(7-(2-fluorophenyl)-1,4-thiazepan-4-yl)-2-methyl-1-oxopropan-2-yl acetate;[1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate;1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl acetate;AKOS025103758;F6481-1499;Row74609	339.130443	3.119290000000002	missing	mcescaf	pluskal_nencka_mce_5000_F9_id
HDNABYJYXXLMKZ-UHFFFAOYSA-N	HDNABYJYXXLMKZ	Cc1cc(C)c2ccc(NC(=O)c3c(Cl)cc(Cl)cc3)nc2n1	Cc1cc(C)c2ccc(NC(=O)c3c(Cl)cc(Cl)cc3)nc2n1	2,4-dichloro-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)benzamide	2,4-dichloro-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)benzamide;STK735888;AKOS000643256;AO-080/43378410;2,4-dichloro-N-(5,7-dimethyl[1,8]naphthyridin-2-yl)benzamide;Row196221	345.043567	3.8325800000000014	positive	mcescaf	pluskal_nencka_mce_5000_F9_id
NGQUJKFCEVVQHA-UHFFFAOYSA-N	NGQUJKFCEVVQHA	Oc1c(Nc2c(Br)cc(C(F)(F)F)cn2)nccc1	Oc1c(Nc2c(Br)cc(C(F)(F)F)cn2)nccc1	2-{[3-bromo-5-(trifluoromethyl)pyridin-2-yl]amino}pyridin-3-ol	2-{[3-bromo-5-(trifluoromethyl)pyridin-2-yl]amino}pyridin-3-ol;2326396-44-3;AKOS040719222;Row81612	332.972459	2.42876	positive	mcescaf	pluskal_nencka_mce_5000_F9_id
NBKNJWJLDVVYAN-UHFFFAOYSA-N	NBKNJWJLDVVYAN	Cc1nc2c(ccc(NC(=O)C(CC(C)C)n3cccc3)c2)n1CCCN(C)C	Cc1nc2c(ccc(NC(=O)C(CC(C)C)n3cccc3)c2)n1CCCN(C)C	N-{1-[3-(dimethylamino)propyl]-2-methyl-1H-benzimidazol-5-yl}-4-methyl-2-(1H-pyrrol-1-yl)pentanamide	N-{1-[3-(dimethylamino)propyl]-2-methyl-1H-benzimidazol-5-yl}-4-methyl-2-(1H-pyrrol-1-yl)pentanamide;STL491044;AKOS037484640;Row193850	395.268511	3.4600800000000023	both	mcescaf	pluskal_nencka_mce_5000_F9_id
RCVTVDKFQIRWNQ-UHFFFAOYSA-N	RCVTVDKFQIRWNQ	Brc1cccc(CNc2nc(C3CC3)ncc2)c1	Brc1cccc(CNc2nc(C3CC3)ncc2)c1	N-[(3-bromophenyl)methyl]-2-cyclopropylpyrimidin-4-amine	N-[(3-bromophenyl)methyl]-2-cyclopropylpyrimidin-4-amine;2327194-60-3;AKOS040719199;Row67850	303.03711	3.238570000000001	positive	mcescaf	pluskal_nencka_mce_5000_F9_id
BXGZMUUNHAVVAU-UHFFFAOYSA-N	BXGZMUUNHAVVAU	COC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12	COC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12	methyl 3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazole-1-carboxylate	methyl 3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazole-1-carboxylate;methyl 1-(3-methylphenyl)-1H-[1,2,4]triazolo[4,3-a]benzimidazole-3-carboxylate;Row229086	306.111676	1.82616	positive	mcescaf	pluskal_nencka_mce_5000_F9_id
DMVORZDTPSSTLS-UHFFFAOYSA-N	DMVORZDTPSSTLS	Cn1ccnc(N2CCN(c3c(Cl)c(Cl)ccc3)CC2)c1=O	Cn1ccnc(N2CCN(c3c(Cl)c(Cl)ccc3)CC2)c1=O	3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-methyl-1,2-dihydropyrazin-2-one	3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-methyl-1,2-dihydropyrazin-2-one;2322098-52-0;AKOS040719375;Row64969	338.070116	2.5523700000000007	positive	mcescaf	pluskal_nencka_mce_5000_F9_id
RNSJIMRLQPNKST-UHFFFAOYSA-N	RNSJIMRLQPNKST	CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O	CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O	N-(3-(((2-((4-Hydroxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)phenyl)-N-methylmethanesulfonamide	N-(3-(((2-((4-Hydroxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)phenyl)-N-methylmethanesulfonamide;2296719-34-9;starbld0011445;SCHEMBL21634223;RNSJIMRLQPNKST-UHFFFAOYSA-N;AT18176;CS-0103485;Z3669681420;N-[3-[[[2-(4-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide	467.123895	1.85823	both	mcescaf	pluskal_nencka_mce_5000_F9_id
RIAWGGCJKPUTEX-UHFFFAOYSA-N	RIAWGGCJKPUTEX	O=C(NC1CCCC1)c1nn(-c2ccc(C(F)(F)F)cc2)nn1	O=C(NC1CCCC1)c1nn(-c2ccc(C(F)(F)F)cc2)nn1	1396792-41-8	1396792-41-8;N-cyclopentyl-2-(4-(trifluoromethyl)phenyl)-2H-tetrazole-5-carboxamide;N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide;N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole-5-carboxamide;AKOS024541503;VU0538965-1;F6237-2834;Row67159	325.115045	2.05407	positive	mcescaf	pluskal_nencka_mce_5000_F10_id
MTJXZYXIWXRALG-UHFFFAOYSA-N	MTJXZYXIWXRALG	CCc1nnc2sc(-c3cc(NS(=O)(=O)c4ccccc4)c(OC)cc3)nn12	CCc1nnc2sc(-c3cc(NS(=O)(=O)c4ccccc4)c(OC)cc3)nn12	N-[5-(3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzenesulfonamide	N-[5-(3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzenesulfonamide;925095-37-0;N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzenesulfonamide;STK345213;AKOS000453392;AP-970/43483352;Row228711	415.077281	1.6246299999999998	both	mcescaf	pluskal_nencka_mce_5000_F10_id
QZAFSDQPLCFQOP-UHFFFAOYSA-N	QZAFSDQPLCFQOP	O=C(OC1CCOCC1)N1CCSC(c2ccccc2)CC1	O=C(OC1CCOCC1)N1CCSC(c2ccccc2)CC1	oxan-4-yl 7-phenyl-1,4-thiazepane-4-carboxylate	oxan-4-yl 7-phenyl-1,4-thiazepane-4-carboxylate;1797738-03-4;tetrahydro-2H-pyran-4-yl 7-phenyl-1,4-thiazepane-4-carboxylate;F6481-0376;AKOS024572425;Row60415	321.139865	3.4274900000000024	missing	mcescaf	pluskal_nencka_mce_5000_F10_id
FYDWGAZAHTZYBT-UHFFFAOYSA-N	FYDWGAZAHTZYBT	CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21	CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21	3-(6,6-dimethyl-4-oxotetrahydro-2H-pyran-3-yl)-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one	3-(6,6-dimethyl-4-oxotetrahydro-2H-pyran-3-yl)-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one;3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propylindol-2-one;334506-61-5;CBMicro_021065;Oprea1_122073;MLS000709586;CHEMBL1367441;DTXSID801323423;HMS2704G17;CCG-13539;STK032372;AKOS000550145;AKOS022010991;SMR000288053;BIM-0021005.P001;SR-01000388507;SR-01000388507-1;Row182782	317.162708	1.5796799999999995	positive	mcescaf	pluskal_nencka_mce_5000_F10_id
BEQORKHGXCWKCU-UHFFFAOYSA-N	BEQORKHGXCWKCU	Nn1c(COc2ccccc2)nnc1SCC(=O)c1cc2c(cc1)CCCC2	Nn1c(COc2ccccc2)nnc1SCC(=O)c1cc2c(cc1)CCCC2	2-{[4-amino-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethanone	2-{[4-amino-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethanone;AKOS003294971;2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone;AO-080/42479879;Row195858	394.146347	2.635440000000001	both	mcescaf	pluskal_nencka_mce_5000_F10_id
IORDUELLLWDFEK-UHFFFAOYSA-N	IORDUELLLWDFEK	Cc1ccccc1NC(=O)c1c2NC3=C(C(=O)CCC3)C(c3ccc(C(=O)O)cc3)n2nc1	Cc1ccccc1NC(=O)c1c2NC3=C(C(=O)CCC3)C(c3ccc(C(=O)O)cc3)n2nc1	4-{3-[(2-METHYLPHENYL)CARBAMOYL]-8-OXO-4H,5H,6H,7H,8H,9H-PYRAZOLO[3,2-B]QUINAZOLIN-9-YL}BENZOIC ACID	4-{3-[(2-METHYLPHENYL)CARBAMOYL]-8-OXO-4H,5H,6H,7H,8H,9H-PYRAZOLO[3,2-B]QUINAZOLIN-9-YL}BENZOIC ACID;AKOS021947516	442.164105	3.1839600000000017	both	mcescaf	pluskal_nencka_mce_5000_F10_id
MBAGYNMSWGLOEF-UHFFFAOYSA-N	MBAGYNMSWGLOEF	O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1	O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1	1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]piperidino}-2-(2-thienyl)-1-ethanone	1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]piperidino}-2-(2-thienyl)-1-ethanone;AKOS025225550	330.151432	2.9364800000000013	positive	mcescaf	pluskal_nencka_mce_5000_F10_id
UWNGUPHNEWMLOZ-UHFFFAOYSA-N	UWNGUPHNEWMLOZ	Cc1cc(=O)oc2c1ccc(O)c2C=Nc1c2ncccc2c(Cl)cc1	Cc1cc(=O)oc2c1ccc(O)c2C=Nc1c2ncccc2c(Cl)cc1	ZINC00988846	ZINC00988846;ZINC03983082;AKOS024352208;8-[(5-chloroquinolin-8-yl)iminomethyl]-7-hydroxy-4-methylchromen-2-one;8-{[(5-chloro-8-quinolinyl)imino]methyl}-7-hydroxy-4-methyl-2H-chromen-2-one;Row108888	364.06147	3.8498300000000025	missing	mcescaf	pluskal_nencka_mce_5000_F10_id
VMJHWEJCVCPBOD-UHFFFAOYSA-N	VMJHWEJCVCPBOD	COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1	COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1	methyl 2-amino-4-{5-[(2-bromophenoxy)methyl]-2-furyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate	methyl 2-amino-4-{5-[(2-bromophenoxy)methyl]-2-furyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate;methyl 2-amino-4-{5-[(2-bromophenoxy)methyl]furan-2-yl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate;STL173725;AKOS003795736;methyl 2-amino-4-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate;AK-968/41021532;Row160162	473.047399	3.5134700000000025	positive	mcescaf	pluskal_nencka_mce_5000_F11_id
MSAVPRNABPKKQE-UHFFFAOYSA-N	MSAVPRNABPKKQE	Cc1cc(CN2CCC(COc3nnc(-c4cc(F)ccc4)cc3)C2)no1	Cc1cc(CN2CCC(COc3nnc(-c4cc(F)ccc4)cc3)C2)no1	2549050-34-0	2549050-34-0;3-(3-fluorophenyl)-6-({1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl}methoxy)pyridazine;AKOS040729229;Row70643	368.164854	2.528170000000001	positive	mcescaf	pluskal_nencka_mce_5000_F11_id
BXJLSOYPEVWPMW-UHFFFAOYSA-N	BXJLSOYPEVWPMW	Cc1c(C)c2c(nc(C)n(NC(=O)c3ccc(COCC(F)(F)F)cc3)c2=O)s1	Cc1c(C)c2c(nc(C)n(NC(=O)c3ccc(COCC(F)(F)F)cc3)c2=O)s1	4-[(2,2,2-trifluoroethoxy)methyl]-N-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)benzamide	4-[(2,2,2-trifluoroethoxy)methyl]-N-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)benzamide;4-[(2,2,2-TRIFLUOROETHOXY)METHYL]-N-[2,5,6-TRIMETHYL-4-OXOTHIENO[2,3-D]PYRIMIDIN-3(4H)-YL]BENZAMIDE;STK302567;AKOS005435397;4-(2,2,2-trifluoroethoxymethyl)-N-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide;AK-968/41923119;Row162239	425.102097	4.043980000000003	both	mcescaf	pluskal_nencka_mce_5000_F11_id
QPYRMZQLTMXCFL-UHFFFAOYSA-N	QPYRMZQLTMXCFL	O=S(=O)(N1CCCCCC1)N1CCC(COc2nn3c(C(F)(F)F)nnc3cc2)C1	O=S(=O)(N1CCCCCC1)N1CCC(COc2nn3c(C(F)(F)F)nnc3cc2)C1	1-{[3-({[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)pyrrolidin-1-yl]sulfonyl}azepane	1-{[3-({[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)pyrrolidin-1-yl]sulfonyl}azepane;2549039-20-3;AKOS039083290;Row72919	448.150444	1.23327	both	mcescaf	pluskal_nencka_mce_5000_F11_id
OBAOWCRZOBCQSL-UHFFFAOYSA-N	OBAOWCRZOBCQSL	Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1	Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1	873080-44-5	873080-44-5;N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-isopropylbenzyl)-6,8-dimethyl-4-oxo-4H-chromene-2-carboxamide;N-(1,1-dioxothiolan-3-yl)-6,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide;STK847711;AKOS001517272;AKOS016309712;CCG-146089;Z1213673030;N-(1,1-DIOXIDOTETRAHYDRO-3-THIOPHENYL)-N-(4-ISOPROPYLBENZYL)-6,8-DIMETHYL-4-OXO-4H-CHROMENE-2-CARBOXAMIDE;N-(1,1-dioxidotetrahydrothiophen-3-yl)-6,8-dimethyl-4-oxo-N-[4-(propan-2-yl)benzyl]-4H-chromene-2-carboxamide;Row192016	467.176644	4.560660000000004	both	mcescaf	pluskal_nencka_mce_5000_F11_id
RVBTZQMZDAESAA-UHFFFAOYSA-N	RVBTZQMZDAESAA	COc1c(OC)cc(-c2coc3c(c(OC)cc(O)c3)c2=O)cc1	COc1c(OC)cc(-c2coc3c(c(OC)cc(O)c3)c2=O)cc1	STL512044	STL512044;AKOS002290768;VU0617433-1;F3385-4336;929451-07-0;Row82265	328.094688	1.4332099999999997	both	mcescaf	pluskal_nencka_mce_5000_F11_id
XHTBQCUYVXEYDT-UHFFFAOYSA-N	XHTBQCUYVXEYDT	COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cc(OC)ccc3)c2C#N)c1	COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cc(OC)ccc3)c2C#N)c1	3,5-bis{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}-4-isothiazolecarbonitrile	3,5-bis{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}-4-isothiazolecarbonitrile;CCG-52499;3,5-bis[[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile;AO-476/40559634;SR-01000641732-1;Row203623	470.04287	3.6770100000000014	positive	mcescaf	pluskal_nencka_mce_5000_F11_id
GZDJJIVJQYLZIE-UHFFFAOYSA-N	GZDJJIVJQYLZIE	Cc1cc(-c2nc(Cn3nnc(C(=O)NCc4cc(Cl)ccc4)c3C)c(C)o2)ccc1	Cc1cc(-c2nc(Cn3nnc(C(=O)NCc4cc(Cl)ccc4)c3C)c(C)o2)ccc1	N-[(3-CHLOROPHENYL)METHYL]-5-METHYL-1-{[5-METHYL-2-(3-METHYLPHENYL)-1,3-OXAZOL-4-YL]METHYL}-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE	N-[(3-CHLOROPHENYL)METHYL]-5-METHYL-1-{[5-METHYL-2-(3-METHYLPHENYL)-1,3-OXAZOL-4-YL]METHYL}-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE;AKOS021889523;BRD-K55520774-001-01-8	435.146203	3.781780000000003	positive	mcescaf	pluskal_nencka_mce_5000_F11_id
YSWVIGJDOZEAPY-UHFFFAOYSA-N	YSWVIGJDOZEAPY	CCN1CCN(C(=S)c2cc(Cl)c(Cl)cc2)CC1	CCN1CCN(C(=S)c2cc(Cl)c(Cl)cc2)CC1	MLS000594177	MLS000594177;1-(3,4-dichlorobenzothioyl)-4-ethylpiperazine;(3,4-dichlorophenyl)-(4-ethylpiperazin-1-yl)methanethione;SMR000143195;1-[(3,4-dichlorophenyl)carbonothioyl]-4-ethylpiperazine;cid_848275;CHEMBL1485717;BDBM81020;HMS2418F21;AKOS000353002;AO-081/41965604;(3,4-dichlorophenyl)-(4-ethylpiperazino)methanethione;(3,4-dichlorophenyl)-(4-ethyl-1-piperazinyl)methanethione;Row197900	302.041125	3.2516900000000017	missing	mcescaf	pluskal_nencka_mce_5000_F12_id
NUOLCLUARLGGIN-UHFFFAOYSA-N	NUOLCLUARLGGIN	COc1cc(Oc2c(C(F)(F)F)oc3c(ccc4c3CN(CC3CCCO3)CO4)c2=O)ccc1	COc1cc(Oc2c(C(F)(F)F)oc3c(ccc4c3CN(CC3CCCO3)CO4)c2=O)ccc1	951978-65-7	951978-65-7;3-(3-methoxyphenoxy)-9-((tetrahydrofuran-2-yl)methyl)-2-(trifluoromethyl)-9,10-dihydrochromeno[8,7-e][1,3]oxazin-4(8H)-one;3-(3-methoxyphenoxy)-9-[(oxolan-2-yl)methyl]-2-(trifluoromethyl)-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one;STK621975;AKOS002297439;AKOS016328691;VU0617804-1;F3385-5971;3-(3-methoxyphenoxy)-9-(oxolan-2-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;3-(3-methoxyphenoxy)-9-(tetrahydrofuran-2-ylmethyl)-2-(trifluoromethyl)-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one;Row95247	477.139922	3.456010000000002	missing	mcescaf	pluskal_nencka_mce_5000_F12_id
IAXVPOAFNWXWSA-UHFFFAOYSA-N	IAXVPOAFNWXWSA	CC1CCCN(c2nc3nonc3nc2Nc2cc3c(cc2)OCO3)C1	CC1CCCN(c2nc3nonc3nc2Nc2cc3c(cc2)OCO3)C1	N-(1,3-benzodioxol-5-yl)-6-(3-methylpiperidin-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine	N-(1,3-benzodioxol-5-yl)-6-(3-methylpiperidin-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine;ChemDiv1_006094;Oprea1_004030;HMS604E22;STK393611;AKOS001633285;AKOS022016092;N-(1,3-benzodioxol-5-yl)-5-(3-methylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine;AN-465/13859068;SR-01000455276;SR-01000455276-1;N-(1,3-benzodioxol-5-yl)-6-(3-methyl-1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine;N-(1,3-benzodioxol-5-yl)-N-[6-(3-methylpiperidino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amine;N-(2H-1,3-BENZODIOXOL-5-YL)-6-(3-METHYLPIPERIDIN-1-YL)-[1,2,5]OXADIAZOLO[3,4-B]PYRAZIN-5-AMINE;Row176784	354.144038	0.2263300000000001	both	mcescaf	pluskal_nencka_mce_5000_F12_id
PSQYPMLODBXOMS-UHFFFAOYSA-N	PSQYPMLODBXOMS	Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12	Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12	N-[2-(5-CHLORO-1H-INDOL-3-YL)ETHYL]-2-{3,4-DIMETHYL-7-OXO-6H,7H-[1,2]OXAZOLO[3,4-D]PYRIDAZIN-6-YL}ACETAMIDE	N-[2-(5-CHLORO-1H-INDOL-3-YL)ETHYL]-2-{3,4-DIMETHYL-7-OXO-6H,7H-[1,2]OXAZOLO[3,4-D]PYRIDAZIN-6-YL}ACETAMIDE;HMS3484B08;AKOS021762897	399.109817	2.3738600000000005	both	mcescaf	pluskal_nencka_mce_5000_F12_id
AUUKRMWTYMKBSJ-UFFVCSGVSA-N	AUUKRMWTYMKBSJ	COc1c(OC)c(OC)c(C=NNC(=O)CSc2nnnn2-c2ccc(Cl)cc2)cc1	COc1c(OC)c(OC)c(/C=N/NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)cc1	2-{[1-(4-CHLOROPHENYL)-1H-1,2,3,4-TETRAZOL-5-YL]SULFANYL}-N'-[(E)-(2,3,4-TRIMETHOXYPHENYL)METHYLIDENE]ACETOHYDRAZIDE	2-{[1-(4-CHLOROPHENYL)-1H-1,2,3,4-TETRAZOL-5-YL]SULFANYL}-N'-[(E)-(2,3,4-TRIMETHOXYPHENYL)METHYLIDENE]ACETOHYDRAZIDE;2-{[1-(4-chlorophenyl)-1H-tetraazol-5-yl]sulfanyl}-N'-(2,3,4-trimethoxybenzylidene)acetohydrazide;MFCD02928025;AKOS001650358;AN-989/14834062;2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide;Row191143	462.087702	0.8439400000000006	both	mcescaf	pluskal_nencka_mce_5000_F12_id
KYGNKIQQPYUBSB-UHFFFAOYSA-N	KYGNKIQQPYUBSB	Brc1ccc(CN2CC(Oc3ccncc3)C2)s1	Brc1ccc(CN2CC(Oc3ccncc3)C2)s1	4-({1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl}oxy)pyridine	4-({1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl}oxy)pyridine;2640845-25-4;AKOS040717648;F6709-4108;Row95375	323.993196	2.6516800000000007	positive	mcescaf	pluskal_nencka_mce_5000_F12_id
DYLYCRVTCJRBDA-UHFFFAOYSA-N	DYLYCRVTCJRBDA	Cc1ncc(C(=O)NCCCNC(=O)c2c(Cl)c3c(cc(Cl)cc3)s2)cc1	Cc1ncc(C(=O)NCCCNC(=O)c2c(Cl)c3c(cc(Cl)cc3)s2)cc1	N-(3-{[(3,6-dichloro-1-benzothien-2-yl)carbonyl]amino}propyl)-6-methylnicotinamide	N-(3-{[(3,6-dichloro-1-benzothien-2-yl)carbonyl]amino}propyl)-6-methylnicotinamide;STK298373;AKOS000745020;N-[3-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propyl]-6-methylpyridine-3-carboxamide;AO-365/43474387;N-(3-{[(3,6-dichloro-1-benzothiophen-2-yl)carbonyl]amino}propyl)-6-methylpyridine-3-carboxamide;Row202137	421.041853	3.868870000000002	both	mcescaf	pluskal_nencka_mce_5000_F12_id
SQIPHRUWGVEURV-UHFFFAOYSA-N	SQIPHRUWGVEURV	COC(=O)c1c(NCCN2CCCc3ccccc32)c2c(ccc(F)c2)[nH]c1=O	COC(=O)c1c(NCCN2CCCc3ccccc32)c2c(ccc(F)c2)[nH]c1=O	METHYL 6-FLUORO-2-OXO-4-{[2-(1,2,3,4-TETRAHYDROQUINOLIN-1-YL)ETHYL]AMINO}-1,2-DIHYDROQUINOLINE-3-CARBOXYLATE	METHYL 6-FLUORO-2-OXO-4-{[2-(1,2,3,4-TETRAHYDROQUINOLIN-1-YL)ETHYL]AMINO}-1,2-DIHYDROQUINOLINE-3-CARBOXYLATE;AKOS021825403;BRD-K76010436-001-01-5	395.16452	2.9193300000000004	both	mcescaf	pluskal_nencka_mce_5000_F12_id
LONXMDGHZKWBMB-UHFFFAOYSA-N	LONXMDGHZKWBMB	Cc1ncc(C(=O)N2CCC(c3noc(-c4ccco4)n3)C2)cc1	Cc1ncc(C(=O)N2CCC(c3noc(-c4ccco4)n3)C2)cc1	2034321-60-1	2034321-60-1;(3-(5-(furan-2-yl)-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl)(6-methylpyridin-3-yl)methanone;5-{3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonyl}-2-methylpyridine;AKOS026694215;F6524-2505;[3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(6-methylpyridin-3-yl)methanone;Row79571	324.12224	2.11857	positive	mcescaf	pluskal_nencka_mce_5000_F13_id
LQLJKFQIQRAIOP-UHFFFAOYSA-N	LQLJKFQIQRAIOP	CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1	CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1	332898-11-0	332898-11-0;3,3-dimethyl-11-(2-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one;9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;14,14-dimethyl-10-(pyridin-2-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6-tetraen-12-one;Oprea1_287820;Oprea1_514312;Oprea1_793143;MLS000108119;CHEMBL1501559;HMS2167B09;HMS3317F02;MFCD00170194;STK868245;AKOS000622269;AKOS016340264;MS-6211;SMR000104081;AN-512/13264020;2,10-Diaza-5,5-dimethyl-9-(2-pyridyl)tricyclo[9.4.0.0<3,8>]pentadeca-1(11),3(8),12,14-tetraen-7-one;3,3-DIMETHYL-11-(2-PYRIDYL)-2,3,4,5,10,11-HEXAHYDRO-1H-DIBENZO[B,E][1,4]DIAZEPIN-1-ONE;3,3-dimethyl-11-(pyridin-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one;Row182811	319.168462	3.4875700000000016	both	mcescaf	pluskal_nencka_mce_5000_F13_id
VFNCZKONTNLEEX-UHFFFAOYSA-N	VFNCZKONTNLEEX	CCOc1nccn2c(CNC(=O)c3ccc(C(C)=O)cc3)nnc12	CCOc1nccn2c(CNC(=O)c3ccc(C(C)=O)cc3)nnc12	2034547-82-3	2034547-82-3;4-acetyl-N-((8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl)benzamide;4-acetyl-N-({8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}methyl)benzamide;4-acetyl-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]benzamide;AKOS026694562;F6524-4922;Row72051	339.133139	0.8148499999999999	both	mcescaf	pluskal_nencka_mce_5000_F13_id
YLYRDWDTCCYTNN-UHFFFAOYSA-N	YLYRDWDTCCYTNN	Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3cc(C)c(C)cc3)nc(C)c2=O)cc1	Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3cc(C)c(C)cc3)nc(C)c2=O)cc1	896599-52-3	896599-52-3;N-[2-(3,4-dimethylphenyl)-6-methyl-4-(4-methylphenyl)-5-oxo-2,5-dihydropyridazin-3-yl]furan-2-carboxamide;F3225-7589;STK829031;AKOS005613445;N-[2-(3,4-dimethylphenyl)-6-methyl-4-(4-methylphenyl)-5-oxopyridazin-3-yl]furan-2-carboxamide;N-(2-(3,4-dimethylphenyl)-6-methyl-5-oxo-4-(p-tolyl)-2,5-dihydropyridazin-3-yl)furan-2-carboxamide;Row96783	413.173942	4.654180000000004	both	mcescaf	pluskal_nencka_mce_5000_F13_id
MMOJSGSLEVGLPA-UHFFFAOYSA-N	MMOJSGSLEVGLPA	COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1	COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1	2034437-65-3	2034437-65-3;3-fluoro-4-methoxy-N-[2-(1H-pyrazol-1-yl)-2-(thiophen-2-yl)ethyl]benzamide;N-(2-(1H-pyrazol-1-yl)-2-(thiophen-2-yl)ethyl)-3-fluoro-4-methoxybenzamide;AKOS026702442;F6519-4340;3-fluoro-4-methoxy-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)benzamide;Row82993	345.094726	2.5398700000000005	both	mcescaf	pluskal_nencka_mce_5000_F13_id
FABPRXSRWADJSP-UHFFFAOYSA-N	FABPRXSRWADJSP	COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1	COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1	354812-41-2	354812-41-2;(Rac)-Moxifloxacin;CID 4259;7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(1R,6S)-trans-Moxifloxacin;1-cyclopropyl-6-fluoro-8-methoxy-7-(octahydro-6h-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;158060-78-7;1-Cyclopropyl-6-fluoro-7-(hexahydro-1H-pyrrolo[3,4-b]pyridin-6(2H)-yl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-;7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid;3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-;SCHEMBL1883937;DTXSID30861404;Moxifloxacin [Non-stereospecific];HY-66011B;STL483394;AKOS025149634;SB73137;NCGC00389526-01;1-CYCLOPROPYL-7-(2,8-DIAZABICYCLO[4.3.0]NON-8-YL)-6-FLUORO-8-METHOXY-4-OXOQUINOLINE-3-CARBOXYLIC ACID;CS-0099511;FT-0629002;FT-0689612;FT-0693613;8-fluoro-6-methoxymoxifloxacin dihydrochloride;C07663;J-000844;1-cyclopropyl-6-fluoro-7-{hexahydro-1h-pyrrolo-[3,4-b]pyridin-6(2h)-yl}-8-methoxy-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-{octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;3-Quinolinecarboxylic acid,1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-	401.175084	1.94424	positive	mcescaf	pluskal_nencka_mce_5000_F13_id
RJCPGPJUIFACNO-UHFFFAOYSA-N	RJCPGPJUIFACNO	CC(=O)N1CCC(C(=O)Nc2cn(CC3CCOCC3)nc2)CC1	CC(=O)N1CCC(C(=O)Nc2cn(CC3CCOCC3)nc2)CC1	1705311-14-3	1705311-14-3;1-acetyl-N-{1-[(oxan-4-yl)methyl]-1H-pyrazol-4-yl}piperidine-4-carboxamide;1-acetyl-N-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrazol-4-yl)piperidine-4-carboxamide;AKOS025095512;F6448-1080;1-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]piperidine-4-carboxamide;Row63109	334.200491	1.1260899999999996	both	mcescaf	pluskal_nencka_mce_5000_F13_id
ZYVWDGOLKRWZLE-UHFFFAOYSA-N	ZYVWDGOLKRWZLE	CCOc1ccccc1OCCCCCc1c(C)[nH]nc1C	CCOc1ccccc1OCCCCCc1c(C)[nH]nc1C	4-[5-(2-ethoxyphenoxy)pentyl]-3,5-dimethyl-1H-pyrazole	4-[5-(2-ethoxyphenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;MLS000043342;SMR000019961;MLS003878641;CHEMBL1377446;BDBM37060;cid_3240425;REGID_for_CID_3240425;HMS2396K12;MFCD03838049;AKOS001694710;CCG-115395;EU-0082614;AG-664/14117328;Row120358	302.199428	3.128090000000001	positive	mcescaf	pluskal_nencka_mce_5000_F13_id
IBGCDMQNVLNHIX-UHFFFAOYSA-N	IBGCDMQNVLNHIX	CCCCOc1ccc(NC(=O)Nc2cn(C3CCOC3)nc2)cc1	CCCCOc1ccc(NC(=O)Nc2cn(C3CCOC3)nc2)cc1	1797090-61-9	1797090-61-9;1-(4-butoxyphenyl)-3-[1-(oxolan-3-yl)-1H-pyrazol-4-yl]urea;1-(4-butoxyphenyl)-3-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)urea;AKOS024567265;F6448-0911;1-(4-butoxyphenyl)-3-[1-(oxolan-3-yl)pyrazol-4-yl]urea;Row72625	344.184841	2.44377	both	mcescaf	pluskal_nencka_mce_5000_F14_id
HRJHJSVXCGLCEV-UHFFFAOYSA-N	HRJHJSVXCGLCEV	Cc1nn(-c2nc3ccccc3c(C)c2)c2c1C1C(C2)C1(C)C	Cc1nn(-c2nc3ccccc3c(C)c2)c2c1C1C(C2)C1(C)C	3,4,4-Trimethyl-1-(4-methyl-quinolin-2-yl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole	3,4,4-Trimethyl-1-(4-methyl-quinolin-2-yl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole;MLS000526165;Oprea1_627071;Oprea1_756399;CHEMBL1303266;SCHEMBL14769348;HMS2476M18;STK835318;AKOS000550089;CCG-108151;SMR000116639;MLS000526165-02;SR-01000453469;SR-01000453469-1;3,3,9-trimethyl-7-(4-methylquinolin-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;3,4,4-trimethyl-1-(4-methyl-2-quinolyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole;3,4,4-trimethyl-1-(4-methylquinolin-2-yl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole;Row140292	303.173548	3.495770000000002	positive	mcescaf	pluskal_nencka_mce_5000_F14_id
ISWYYLKRYCFCAO-UHFFFAOYSA-N	ISWYYLKRYCFCAO	COc1c(S(=O)(=O)Nc2cn(C3CCOCC3)nc2)cc(F)cc1	COc1c(S(=O)(=O)Nc2cn(C3CCOCC3)nc2)cc(F)cc1	1797335-83-1	1797335-83-1;5-fluoro-2-methoxy-N-[1-(oxan-4-yl)-1H-pyrazol-4-yl]benzene-1-sulfonamide;5-fluoro-2-methoxy-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide;AKOS024567490;F6448-1974;5-FLUORO-2-METHOXY-N-[1-(OXAN-4-YL)PYRAZOL-4-YL]BENZENESULFONAMIDE;Row82517	355.100205	1.232069999999999	both	mcescaf	pluskal_nencka_mce_5000_F14_id
KHGDCMWUEWWELQ-UHFFFAOYSA-N	KHGDCMWUEWWELQ	C1=C(c2ccc(-c3ccccc3)cc2)N2CCCCN=C2S1	C1=C(c2ccc(-c3ccccc3)cc2)N2CCCCN=C2S1	3-(4-phenylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine	3-(4-phenylphenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine;3-[1,1'-biphenyl]-4-yl-5,6,7,8-tetrahydro[1,3]thiazolo[3,2-a][1,3]diazepine;Row177086	306.11907	4.415870000000004	positive	mcescaf	pluskal_nencka_mce_5000_F14_id
MLLQHNHFSBIRHD-UHFFFAOYSA-N	MLLQHNHFSBIRHD	CCOC(=O)c1c(NC(=O)c2nn(C)c(C)c2)c2ccccc2o1	CCOC(=O)c1c(NC(=O)c2nn(C)c(C)c2)c2ccccc2o1	1013769-56-6	1013769-56-6;ethyl 3-(1,5-dimethyl-1H-pyrazole-3-amido)-1-benzofuran-2-carboxylate;ethyl 3-(1,5-dimethyl-1H-pyrazole-3-carboxamido)benzofuran-2-carboxylate;AKOS024648919;F2446-0116;ethyl 3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1-benzofuran-2-carboxylate;Row87440	327.121906	1.93056	positive	mcescaf	pluskal_nencka_mce_5000_F14_id
FEJGRKHFSHJKNK-UHFFFAOYSA-N	FEJGRKHFSHJKNK	COc1cc(C)c2c(n1)oc1c2ncn(CCCCc2ccccc2)c1=O	COc1cc(C)c2c(n1)oc1c2ncn(CCCCc2ccccc2)c1=O	AKOS005167011	AKOS005167011;AU-059/43521588;11-methoxy-13-methyl-5-(4-phenylbutyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;Row239726	363.158292	3.348840000000002	positive	mcescaf	pluskal_nencka_mce_5000_F14_id
UININGGLMZQDIN-UHFFFAOYSA-N	UININGGLMZQDIN	CN1CCOc2c(cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2)C1=O	CN1CCOc2c(cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2)C1=O	1209081-87-7	1209081-87-7;1-(4-fluorophenyl)-N-(4-methyl-5-oxo-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)-5-oxopyrrolidine-3-carboxamide;1-(4-fluorophenyl)-N-(4-methyl-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-5-oxopyrrolidine-3-carboxamide;1-(4-fluorophenyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-5-oxopyrrolidine-3-carboxamide;AKOS024521502;VU0523059-1;F5834-0195;Row80720	397.143784	1.0033599999999996	both	mcescaf	pluskal_nencka_mce_5000_F14_id
OSDVZXPMFCLPHK-UHFFFAOYSA-N	OSDVZXPMFCLPHK	CCOc1ccccc1-c1nnc(COc2cc3c(cc2)OCO3)o1	CCOc1ccccc1-c1nnc(COc2cc3c(cc2)OCO3)o1	2-[(1,3-benzodioxol-5-yloxy)methyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole	2-[(1,3-benzodioxol-5-yloxy)methyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole;STK736752;2-(1,3-benzodioxol-5-yloxymethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole;AKOS003393051;AO-080/43441988;2-[(2H-1,3-BENZODIOXOL-5-YLOXY)METHYL]-5-(2-ETHOXYPHENYL)-1,3,4-OXADIAZOLE;Row196668	340.105922	1.1586299999999998	positive	mcescaf	pluskal_nencka_mce_5000_F14_id
FDMKCNUCLVGSEL-UHFFFAOYSA-N	FDMKCNUCLVGSEL	Cc1c(N2CCCC2=O)ccc(NC(=O)c2cscc2)c1	Cc1c(N2CCCC2=O)ccc(NC(=O)c2cscc2)c1	1210347-97-9	1210347-97-9;N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-3-carboxamide;N-(3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl)thiophene-3-carboxamide;AKOS024521332;VU0522903-1;F5833-5055;Row81274	300.093249	2.5649800000000003	both	mcescaf	pluskal_nencka_mce_5000_F15_id
GRUGVLQWNSMBLW-UHFFFAOYSA-N	GRUGVLQWNSMBLW	CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CCC)c3n2)s1	CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CCC)c3n2)s1	N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide	N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide;Oprea1_312135;Oprea1_459643;STK126596;AKOS000713351;AKOS022081005;N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide;N~1~-(5-PROPYL-1,3,4-THIADIAZOL-2-YL)-2-[(5-PROPYL-5H-[1,2,4]TRIAZINO[5,6-B]INDOL-3-YL)SULFANYL]BUTANAMIDE;Row128541	455.1562	3.3027300000000013	both	mcescaf	pluskal_nencka_mce_5000_F15_id
YWTXFROSKQVPDK-UHFFFAOYSA-N	YWTXFROSKQVPDK	CCCCS(=O)(=O)NCC1(c2cccs2)CCOCC1	CCCCS(=O)(=O)NCC1(c2cccs2)CCOCC1	1211144-28-3	1211144-28-3;N-((4-(thiophen-2-yl)tetrahydro-2H-pyran-4-yl)methyl)butane-1-sulfonamide;N-{[4-(thiophen-2-yl)oxan-4-yl]methyl}butane-1-sulfonamide;AKOS024520896;F5832-0044;N-[(4-thiophen-2-yloxan-4-yl)methyl]butane-1-sulfonamide;Row80854	317.111936	2.4610900000000004	missing	mcescaf	pluskal_nencka_mce_5000_F15_id
GNISQRLHNWXBIE-UHFFFAOYSA-N	GNISQRLHNWXBIE	COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)c(Br)c1	COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)c(Br)c1	1-(2-bromo-4,5-dimethoxybenzyl)-6,7-dimethoxyisoquinoline	1-(2-bromo-4,5-dimethoxybenzyl)-6,7-dimethoxyisoquinoline;51449-10-6;1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;DTXSID10359738;MFCD03368340;STK130430;AKOS003277852;LS-08743;AO-080/42479643;Row195783	417.05757	2.2350200000000005	positive	mcescaf	pluskal_nencka_mce_5000_F15_id
WMOUIXZLFVTNJE-UHFFFAOYSA-N	WMOUIXZLFVTNJE	CCc1ccc(-c2n[nH]c(C(=O)N3CCCN(c4cc(=O)n(C(C)C)c(=O)n4C(C)C)CC3)c2)cc1	CCc1ccc(-c2n[nH]c(C(=O)N3CCCN(c4cc(=O)n(C(C)C)c(=O)n4C(C)C)CC3)c2)cc1	6-{4-[3-(4-ETHYLPHENYL)-1H-PYRAZOLE-5-CARBONYL]-1,4-DIAZEPAN-1-YL}-1,3-BIS(PROPAN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIONE	6-{4-[3-(4-ETHYLPHENYL)-1H-PYRAZOLE-5-CARBONYL]-1,4-DIAZEPAN-1-YL}-1,3-BIS(PROPAN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIONE;AKOS021804585	492.284889	4.406530000000004	both	mcescaf	pluskal_nencka_mce_5000_F15_id
PJZHISSPYXHFJP-UHFFFAOYSA-N	PJZHISSPYXHFJP	N#Cc1c2CCCCc2c2CCCCc2c1NC(=O)CSc1ncccn1	N#Cc1c2CCCCc2c2CCCCc2c1NC(=O)CSc1ncccn1	N-(10-cyano-1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide	N-(10-cyano-1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide;STK665676;AKOS005536278;AO-080/43441904;N-(10-cyano-1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-2-(pyrimidin-2-ylthio)acetamide;N-(10-cyano-1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-2-pyrimidin-2-ylsulfanylacetamide;N~1~-(10-cyano-1,2,3,4,5,6,7,8-octahydro-9-phenanthrenyl)-2-(2-pyrimidinylsulfanyl)acetamide;Row196622	378.151432	3.074510000000001	positive	mcescaf	pluskal_nencka_mce_5000_F15_id
OGFSXYSABGTZPK-UHFFFAOYSA-N	OGFSXYSABGTZPK	CC1CCN(C(=O)c2cc(S(=O)(=O)N(C)CC(=O)NC(C)C)cn2C)CC1	CC1CCN(C(=O)c2cc(S(=O)(=O)N(C)CC(=O)NC(C)C)cn2C)CC1	2-[N-METHYL1-METHYL-5-(4-METHYLPIPERIDINE-1-CARBONYL)-1H-PYRROLE-3-SULFONAMIDO]-N-(PROPAN-2-YL)ACETAMIDE	2-[N-METHYL1-METHYL-5-(4-METHYLPIPERIDINE-1-CARBONYL)-1H-PYRROLE-3-SULFONAMIDO]-N-(PROPAN-2-YL)ACETAMIDE;AKOS021751472	398.198776	0.8795800000000011	both	mcescaf	pluskal_nencka_mce_5000_F15_id
BUBSLMYYHOOHJM-UHFFFAOYSA-N	BUBSLMYYHOOHJM	CCOC(=O)c1c(NCc2ccc(C)cc2)c2c(cc(Cl)cc2)[nH]c1=O	CCOC(=O)c1c(NCc2ccc(C)cc2)c2c(cc(Cl)cc2)[nH]c1=O	ETHYL 7-CHLORO-4-{[(4-METHYLPHENYL)METHYL]AMINO}-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXYLATE	ETHYL 7-CHLORO-4-{[(4-METHYLPHENYL)METHYL]AMINO}-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXYLATE;AKOS021901988;BRD-K26381950-001-01-7	370.10842	4.205450000000003	both	mcescaf	pluskal_nencka_mce_5000_F15_id
UFLOUZQYTVXGRO-UHFFFAOYSA-N	UFLOUZQYTVXGRO	CCSc1nc2c(nn1)-c1ccccc1N(C(C)=O)C(c1cn(C(C)=O)nc1-c1ccccc1)O2	CCSc1nc2c(nn1)-c1ccccc1N(C(C)=O)C(c1cn(C(C)=O)nc1-c1ccccc1)O2	Oprea1_623693	Oprea1_623693;CCG-21525;STK520943;AKOS000354019;AKOS021632913;1-[4-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-3-phenylpyrazol-1-yl]ethanone;SR-01000502947;SR-01000502947-1;1-{4-[7-acetyl-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-3-phenyl-1H-pyrazol-1-yl}ethanone;1-{4-[7-ACETYL-3-(ETHYLSULFANYL)[1,2,4]TRIAZINO[5,6-D][3,1]BENZOXAZEPIN-6(6H)-YL]-3-PHENYL-1H-PYRAZOL-1-YL}-1-ETHANONE;7-acetyl-6-(1-acetyl-3-phenyl-1H-pyrazol-4-yl)-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine;Row187797	486.14741	2.852520000000001	positive	mcescaf	pluskal_nencka_mce_5000_F16_id
MRRUYAQSJOQHEH-UHFFFAOYSA-N	MRRUYAQSJOQHEH	Fc1cnc(OCC23CCCC2CN(c2nnc(C(F)(F)F)cc2)C3)nc1	Fc1cnc(OCC23CCCC2CN(c2nnc(C(F)(F)F)cc2)C3)nc1	3-(3a-{[(5-fluoropyrimidin-2-yl)oxy]methyl}-octahydrocyclopenta[c]pyrrol-2-yl)-6-(trifluoromethyl)pyridazine	3-(3a-{[(5-fluoropyrimidin-2-yl)oxy]methyl}-octahydrocyclopenta[c]pyrrol-2-yl)-6-(trifluoromethyl)pyridazine;2549000-62-4;AKOS040729345;F6787-0738;Row60265	383.136923	2.21227	positive	mcescaf	pluskal_nencka_mce_5000_F16_id
LSDLXFGLKZGVDT-UHFFFAOYSA-N	LSDLXFGLKZGVDT	COc1c(OCC(N)=O)c(Br)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1	COc1c(OCC(N)=O)c(Br)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1	2-[4-(5-acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-bromo-6-methoxyphenoxy]acetamide	2-[4-(5-acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-bromo-6-methoxyphenoxy]acetamide;AK-968/15256458;MLS000662524;CHEMBL1507367;HMS2587I20;STL172729;AKOS003795016;2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromo-6-methoxyphenoxy]acetamide;SMR000292289;2-[4-(5-ACETYL-6-PHENYL-2-SULFANYLIDENE-1,2,3,4-TETRAHYDROPYRIMIDIN-4-YL)-2-BROMO-6-METHOXYPHENOXY]ACETAMIDE;2-[4-(5-acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-yl)-2-bromo-6-methoxyphenoxy]acetamide;Row154158	489.035789	1.80666	both	mcescaf	pluskal_nencka_mce_5000_F16_id
YFXSXRXAOFTLGI-UHFFFAOYSA-N	YFXSXRXAOFTLGI	Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1	Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1	2415519-82-1	2415519-82-1;N-[1-(5-Methyl-1,3,4-thiadiazol-2-yl)azetidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;AKOS040015507;Row60875	332.094311	-0.1785300000000007	positive	mcescaf	pluskal_nencka_mce_5000_F16_id
ZMKNDYPLQCMGGP-UHFFFAOYSA-N	ZMKNDYPLQCMGGP	O=C(Oc1cc2c(cc1)c(Br)ccc2)C1CCCC1	O=C(Oc1cc2c(cc1)c(Br)ccc2)C1CCCC1	5-bromo-2-naphthyl cyclopentanecarboxylate	5-bromo-2-naphthyl cyclopentanecarboxylate;(5-bromonaphthalen-2-yl) cyclopentanecarboxylate;AN-652/42881943;Row186484	318.025542	3.807070000000002	missing	mcescaf	pluskal_nencka_mce_5000_F16_id
JQKFPJKSBFSDHQ-UHFFFAOYSA-N	JQKFPJKSBFSDHQ	CC(C)CN1C(=O)CSC(C(=O)N2Cc3ccccc3C2)C1c1ccncc1	CC(C)CN1C(=O)CSC(C(=O)N2Cc3ccccc3C2)C1c1ccncc1	6-(2,3-dihydro-1H-isoindole-2-carbonyl)-4-(2-methylpropyl)-5-(pyridin-4-yl)thiomorpholin-3-one	6-(2,3-dihydro-1H-isoindole-2-carbonyl)-4-(2-methylpropyl)-5-(pyridin-4-yl)thiomorpholin-3-one;2548989-55-3;AKOS040705800;F6596-4188;Row63588	395.166748	3.100970000000002	both	mcescaf	pluskal_nencka_mce_5000_F16_id
QUCVKFKLHDCJAF-UHFFFAOYSA-N	QUCVKFKLHDCJAF	Cc1ccccc1-c1nn2c(C)c(CC(=O)N3CCCC3)c(C)nc2n1	Cc1ccccc1-c1nn2c(C)c(CC(=O)N3CCCC3)c(C)nc2n1	2-[5,7-DIMETHYL-2-(2-METHYLPHENYL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL]-1-(PYRROLIDIN-1-YL)ETHAN-1-ONE	2-[5,7-DIMETHYL-2-(2-METHYLPHENYL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL]-1-(PYRROLIDIN-1-YL)ETHAN-1-ONE;HMS3462O17;AKOS004925984	349.19026	2.06839	positive	mcescaf	pluskal_nencka_mce_5000_F16_id
IBEYJQJIGQZOKV-UHFFFAOYSA-N	IBEYJQJIGQZOKV	COC(=O)c1ccc(COc2ccc(-c3nn(CC(=O)NC(C)(C)C)nn3)cc2)cc1	COC(=O)c1ccc(COc2ccc(-c3nn(CC(=O)NC(C)(C)C)nn3)cc2)cc1	methyl4-[(4-{2-[2-(tert-butylamino)-2-oxoethyl]-2H-tetraazol-5-yl}phenoxy)methyl]benzoate	methyl4-[(4-{2-[2-(tert-butylamino)-2-oxoethyl]-2H-tetraazol-5-yl}phenoxy)methyl]benzoate;ChemDiv2_002575;MLS000703993;CHEMBL1448230;HMS1376F01;HMS2584F07;STK743445;AKOS001727588;methyl 4-[[4-[2-[2-(tert-butylamino)-2-oxoethyl]tetrazol-5-yl]phenoxy]methyl]benzoate;SMR000228879;AN-465/42154503;methyl 4-[(4-{2-[2-(tert-butylamino)-2-oxoethyl]-2H-tetrazol-5-yl}phenoxy)methyl]benzoate;METHYL 4-[(4-{2-[(TERT-BUTYLCARBAMOYL)METHYL]-2H-1,2,3,4-TETRAZOL-5-YL}PHENOXY)METHYL]BENZOATE;Row178382	423.190654	1.6685499999999989	both	mcescaf	pluskal_nencka_mce_5000_F16_id
PXXLSPXVKTXBQM-UHFFFAOYSA-N	PXXLSPXVKTXBQM	CCCCS(=O)(=O)N1CCc2c(C1)c(-c1nnc(SCC)n1CC)nn2C	CCCCS(=O)(=O)N1CCc2c(C1)c(-c1nnc(SCC)n1CC)nn2C	3-[5-(BUTANE-1-SULFONYL)-1-METHYL-1H,4H,5H,6H,7H-PYRAZOLO[4,3-C]PYRIDIN-3-YL]-4-ETHYL-5-(ETHYLSULFANYL)-4H-1,2,4-TRIAZOLE	3-[5-(BUTANE-1-SULFONYL)-1-METHYL-1H,4H,5H,6H,7H-PYRAZOLO[4,3-C]PYRIDIN-3-YL]-4-ETHYL-5-(ETHYLSULFANYL)-4H-1,2,4-TRIAZOLE;HMS3552A03;AKOS005044007	412.171516	1.7010499999999995	positive	mcescaf	pluskal_nencka_mce_5000_F17_id
KLNXLYMLYOLHHA-UHFFFAOYSA-N	KLNXLYMLYOLHHA	Clc1ccc(Cc2nn3c(N4CCN(c5ccccn5)CC4)c4CCCCc4nc3n2)cc1	Clc1ccc(Cc2nn3c(N4CCN(c5ccccn5)CC4)c4CCCCc4nc3n2)cc1	1-{2-[(4-CHLOROPHENYL)METHYL]-5H,6H,7H,8H-[1,2,4]TRIAZOLO[3,2-B]QUINAZOLIN-9-YL}-4-(PYRIDIN-2-YL)PIPERAZINE	1-{2-[(4-CHLOROPHENYL)METHYL]-5H,6H,7H,8H-[1,2,4]TRIAZOLO[3,2-B]QUINAZOLIN-9-YL}-4-(PYRIDIN-2-YL)PIPERAZINE;HMS3516P03;AKOS005000825	459.193822	2.774630000000001	positive	mcescaf	pluskal_nencka_mce_5000_F17_id
ZJSORPWYRKFLDQ-UHFFFAOYSA-N	ZJSORPWYRKFLDQ	CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1	CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1	1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2,4-dichlorobenzoate	1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2,4-dichlorobenzoate;MLS001006637;SMR000349653;AO-365/41690511;CHEMBL1557685;BDBM45662;cid_3957001;HMS2705N17;STK182790;AKOS003657014;AKOS022078102;2-(2,6-dimethyl-1-piperidinyl)-1-methylethyl 2,4-dichlorobenzoate;1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2,4-bis(chloranyl)benzoate;2,4-dichlorobenzoic acid [2-(2,6-dimethylpiperidino)-1-methyl-ethyl] ester;2,4-dichlorobenzoic acid 1-(2,6-dimethyl-1-piperidinyl)propan-2-yl ester;Row198897	343.110584	4.746890000000005	positive	mcescaf	pluskal_nencka_mce_5000_F17_id
IHNQVQDDPUBUQF-UHFFFAOYSA-N	IHNQVQDDPUBUQF	CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1	CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1	6-(2,5-DIFLUOROBENZENESULFONAMIDO)-2-(4-PROPYLPIPERAZIN-1-YL)QUINOLINE-4-CARBOXYLIC ACID	6-(2,5-DIFLUOROBENZENESULFONAMIDO)-2-(4-PROPYLPIPERAZIN-1-YL)QUINOLINE-4-CARBOXYLIC ACID;AKOS001989945	490.148633	2.1916400000000005	both	mcescaf	pluskal_nencka_mce_5000_F17_id
ORVBSZZCPYVXGB-UHFFFAOYSA-N	ORVBSZZCPYVXGB	OC(COc1ccc(OCC(O)CN2CCOCC2)cc1)CN1CCOCC1	OC(COc1ccc(OCC(O)CN2CCOCC2)cc1)CN1CCOCC1	1-[4-(2-Hydroxy-3-morpholin-4-ylpropoxy)phenoxy]-3-morpholin-4-ylpropan-2-ol	1-[4-(2-Hydroxy-3-morpholin-4-ylpropoxy)phenoxy]-3-morpholin-4-ylpropan-2-ol;34972-11-7;ORVBSZZCPYVXGB-UHFFFAOYSA-N;Oprea1_146124;Oprea1_379192;SCHEMBL4578170;STK537996;AKOS000629794;AKOS016043187;1-{4-[2-hydroxy-3-(4-morpholinyl)propoxy]phenoxy}-3-(4-morpholinyl)-2-propanol;AP-263/03791041;SR-01000395386;SR-01000395386-1;3,3'-[benzene-1,4-diylbis(oxy)]bis[1-(morpholin-4-yl)propan-2-ol];Row210921	396.226037	-1.094419999999995	positive	mcescaf	pluskal_nencka_mce_5000_F17_id
QXTKVGKTATUXJL-UHFFFAOYSA-N	QXTKVGKTATUXJL	COc1cc(OC)c(NC(=O)N2CC(OCC3CCOC3)C2)cc1	COc1cc(OC)c(NC(=O)N2CC(OCC3CCOC3)C2)cc1	2309187-65-1	2309187-65-1;N-(2,4-dimethoxyphenyl)-3-[(oxolan-3-yl)methoxy]azetidine-1-carboxamide;N-(2,4-dimethoxyphenyl)-3-((tetrahydrofuran-3-yl)methoxy)azetidine-1-carboxamide;AKOS040704058;F6561-2160;N-(2,4-dimethoxyphenyl)-3-(oxolan-3-ylmethoxy)azetidine-1-carboxamide;Row64149	336.168522	0.6675700000000004	positive	mcescaf	pluskal_nencka_mce_5000_F17_id
OCVIRVVWTWBZAN-UHFFFAOYSA-N	OCVIRVVWTWBZAN	O=C(COc1cc(Br)ccc1)OC1CCS(=O)(=O)C1	O=C(COc1cc(Br)ccc1)OC1CCS(=O)(=O)C1	Oprea1_337432	Oprea1_337432;(1,1-dioxothiolan-3-yl) 2-(3-bromophenoxy)acetate;1,1-dioxidotetrahydro-3-thienyl (3-bromophenoxy)acetate;AKOS001632872;Row110636	347.966707	1.09579	missing	mcescaf	pluskal_nencka_mce_5000_F17_id
QGMBXIWUBQEPLG-UHFFFAOYSA-N	QGMBXIWUBQEPLG	CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cc(OC)ccc1	CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cc(OC)ccc1	ethyl 4-[(3-methoxyphenyl)carbamoyl]-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate	ethyl 4-[(3-methoxyphenyl)carbamoyl]-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate;AKOS004942264;BRD-K61282234-001-01-1	388.163436	1.65508	both	mcescaf	pluskal_nencka_mce_5000_F17_id
WVXXSUKHZKQJKJ-UHFFFAOYSA-N	WVXXSUKHZKQJKJ	CCN(CC)S(=O)(=O)c1c(N2CCN(C(C)C)CC2)ccnc1	CCN(CC)S(=O)(=O)c1c(N2CCN(C(C)C)CC2)ccnc1	N,N-diethyl-4-(4-isopropyl-1-piperazinyl)-3-pyridinesulfonamide	N,N-diethyl-4-(4-isopropyl-1-piperazinyl)-3-pyridinesulfonamide;Oprea1_375877;AJ-333/09218048;CHEMBL3443908;N,N-diethyl-4-(4-propan-2-ylpiperazin-1-yl)pyridine-3-sulfonamide;Row142142	340.193297	1.1538800000000005	positive	mcescaf	pluskal_nencka_mce_5000_F18_id
DVCPQCGSJXCQIB-UHFFFAOYSA-N	DVCPQCGSJXCQIB	Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1	Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1	N-(2-methylphenyl)-4'-(1H-tetrazol-1-yl)biphenyl-4-sulfonamide	N-(2-methylphenyl)-4'-(1H-tetrazol-1-yl)biphenyl-4-sulfonamide;AO-080/42479570;N-(2-methylphenyl)-4-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide;STK135594;AKOS003594256;SR-01000293813;SR-01000293813-1;N-(2-methylphenyl)-4'-(1H-tetraazol-1-yl)[1,1'-biphenyl]-4-sulfonamide;Row195758	391.110296	2.3251600000000003	negative	mcescaf	pluskal_nencka_mce_5000_F18_id
YVPUYXFXKOYVFU-UHFFFAOYSA-N	YVPUYXFXKOYVFU	COCCn1c(-c2c(Cl)cc(Cl)cc2)nc2c(c(=O)c3ccccc3o2)c1=O	COCCn1c(-c2c(Cl)cc(Cl)cc2)nc2c(c(=O)c3ccccc3o2)c1=O	883953-51-3	883953-51-3;2-(2,4-dichlorophenyl)-3-(2-methoxyethyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione;2-(2,4-dichlorophenyl)-3-(2-methoxyethyl)-3H,4H,5H-chromeno[2,3-d]pyrimidine-4,5-dione;STK828860;AKOS005613308;2-(2,4-dichlorophenyl)-3-(2-methoxyethyl)chromeno[2,3-d]pyrimidine-4,5-dione;VU0605053-1;F3225-6303;2-(2,4-dichlorophenyl)-3-(2-methoxyethyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione;Row91207	416.033062	4.686020000000004	positive	mcescaf	pluskal_nencka_mce_5000_F18_id
CVTKITFKAGXWSC-UHFFFAOYSA-N	CVTKITFKAGXWSC	CCN(CC)C(=O)c1c(N)c2c(nc(-c3ccco3)c3c2CCCC3)s1	CCN(CC)C(=O)c1c(N)c2c(nc(-c3ccco3)c3c2CCCC3)s1	1-amino-N,N-diethyl-5-(furan-2-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide	1-amino-N,N-diethyl-5-(furan-2-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide;883516-27-6;1-amino-N,N-diethyl-5-(furan-2-yl)-6H,7H,8H,9H-thieno[2,3-c]isoquinoline-2-carboxamide;STK237422;AKOS002914762;VU0508923-1;SR-01000917624;SR-01000917624-1;F3091-0078;Row87972	369.151098	3.1461200000000016	positive	mcescaf	pluskal_nencka_mce_5000_F18_id
WWNIULNCSKDKAS-UHFFFAOYSA-N	WWNIULNCSKDKAS	O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1	O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1	EiM08-39337	EiM08-39337;STL494847;AKOS032423572;AO-022/43513197;3-(1-naphthyl)-3-(1H-pyrrol-1-yl)-N-[2-(4-thiomorpholinylsulfonyl)ethyl]propanamide;3-(naphthalen-1-yl)-3-(1H-pyrrol-1-yl)-N-[2-(thiomorpholin-4-ylsulfonyl)ethyl]propanamide;Row194240	457.149384	2.6324700000000005	both	mcescaf	pluskal_nencka_mce_5000_F18_id
UXULHXXEXXAALO-UHFFFAOYSA-N	UXULHXXEXXAALO	COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)C1c1cnccc1	COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)C1c1cnccc1	methyl 2-amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate	methyl 2-amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate;methyl 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate;STK757118;AKOS001707919;AKOS022013599;methyl 2-amino-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carboxylate;EU-0084908;AG-205/37023075;SR-01000518303;SR-01000518303-1;Row118008	471.176976	4.200670000000003	both	mcescaf	pluskal_nencka_mce_5000_F18_id
KELGDBMMEFFQDO-UHFFFAOYSA-N	KELGDBMMEFFQDO	Cc1cc(N2CCCCC2)nc(NCCNS(=O)(=O)N(C)C)n1	Cc1cc(N2CCCCC2)nc(NCCNS(=O)(=O)N(C)C)n1	1226432-07-0	1226432-07-0;N-{2-[(dimethylsulfamoyl)amino]ethyl}-4-methyl-6-(piperidin-1-yl)pyrimidin-2-amine;AKOS024516262;VU0649480-1;SR-01000924102;SR-01000924102-1;F5631-0024;N,N-Dimethyl-N inverted exclamation marka-[2-[[4-methyl-6-(1-piperidinyl)-2-pyrimidinyl]amino]ethyl]sulfamide;Row74073	342.183795	-0.232709999999997	positive	mcescaf	pluskal_nencka_mce_5000_F18_id
DIWJTFLOKKBVRX-UHFFFAOYSA-N	DIWJTFLOKKBVRX	COc1ccc(CNC(=O)NCc2nnc3ccccn23)cc1	COc1ccc(CNC(=O)NCc2nnc3ccccn23)cc1	1-(4-methoxybenzyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea	1-(4-methoxybenzyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea;EiM08-41890;STL493565;AKOS032423282;AO-022/43513126;N-(4-methoxybenzyl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea;1-[(4-methoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea;N-(4-METHOXYBENZYL)-N'-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YLMETHYLUREA;Row194205	311.138225	0.9512599999999994	both	mcescaf	pluskal_nencka_mce_5000_F18_id
BJAIVVDUVGPMCA-UHFFFAOYSA-N	BJAIVVDUVGPMCA	CC(=NCc1cc(Cl)ccc1)c1c(O)sc(=O)[nH]c1=O	CC(=NCc1cc(Cl)ccc1)c1c(O)sc(=O)[nH]c1=O	AN-584/43492331	AN-584/43492331;5-[N-(3-chlorobenzyl)ethanimidoyl]-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione;Row182871	310.017891	3.392750000000001	missing	mcescaf	pluskal_nencka_mce_5000_F19_id
KAAIQAHUUFPVJI-UHFFFAOYSA-N	KAAIQAHUUFPVJI	CC(NC(=O)c1c2CCN(C(=O)Nc3ccccc3)c2ccc1)c1cnccc1	CC(NC(=O)c1c2CCN(C(=O)Nc3ccccc3)c2ccc1)c1cnccc1	N1-PHENYL-N4-[1-(PYRIDIN-3-YL)ETHYL]-2,3-DIHYDRO-1H-INDOLE-1,4-DICARBOXAMIDE	N1-PHENYL-N4-[1-(PYRIDIN-3-YL)ETHYL]-2,3-DIHYDRO-1H-INDOLE-1,4-DICARBOXAMIDE;AKOS024442886;NCGC00430104-01	386.174276	3.241850000000002	both	mcescaf	pluskal_nencka_mce_5000_F19_id
OLZPGJIJDMIINO-UHFFFAOYSA-N	OLZPGJIJDMIINO	Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C	Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C	1705064-07-8	1705064-07-8;4-((1,2-dimethyl-1H-imidazol-4-yl)sulfonyl)-7-(thiophen-2-yl)-1,4-thiazepane;4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-7-(thiophen-2-yl)-1,4-thiazepane;AKOS025106598;F6481-4603;4-(1,2-dimethylimidazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane;Row61190	357.06394	2.441490000000001	positive	mcescaf	pluskal_nencka_mce_5000_F19_id
YANRWBSULLZYRN-UHFFFAOYSA-N	YANRWBSULLZYRN	CCOC(=O)N1CCN(CC(O)COC2CC3CCC2(C)C3(C)C)CC1	CCOC(=O)N1CCN(CC(O)COC2CC3CCC2(C)C3(C)C)CC1	STL486115	"STL486115;AKOS016037198;ethyl 4-{2-hydroxy-3-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]propyl}piperazine-1-carboxylate;1217853-89-8;Row91191;ethyl 4-(2-hydroxy-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propyl)piperazine-1-carboxylate hydrochloride;ETHYL 4-[2-HYDROXY-3-({1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL}OXY)PROPYL]PIPERAZINE-1-CARBOXYLATE HYDROCHLORIDE;AKOS026683819;VU0608555-1;F3278-0020;""ethyl 4-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine-1-carboxylate;hydrochloride"""	368.267508	2.3528	positive	mcescaf	pluskal_nencka_mce_5000_F19_id
IMIRDQLXIWAEIC-UHFFFAOYSA-N	IMIRDQLXIWAEIC	CCCCOC(=O)c1ccc(NC(=O)c2cc3c(n2CCC)n(C)c(=O)n(C)c3=O)cc1	CCCCOC(=O)c1ccc(NC(=O)c2cc3c(n2CCC)n(C)c(=O)n(C)c3=O)cc1	1021059-44-8	1021059-44-8;butyl 4-(1,3-dimethyl-2,4-dioxo-7-propyl-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxamido)benzoate;STK979177;AKOS005647715;VU0639512-1;F5257-0625;Z818810402;butyl 4-[(1,3-dimethyl-2,4-dioxo-7-propylpyrrolo[2,3-d]pyrimidine-6-carbonyl)amino]benzoate;butyl 4-{[(1,3-dimethyl-2,4-dioxo-7-propyl-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate;Row96190	440.20597	3.5392300000000025	both	mcescaf	pluskal_nencka_mce_5000_F19_id
JWKCHKSBFZOLLE-UHFFFAOYSA-N	JWKCHKSBFZOLLE	CN(CCCNC(=O)c1cc2c(cc1)N1CCCCC1C(=O)N2)C1CCCCC1	CN(CCCNC(=O)c1cc2c(cc1)N1CCCCC1C(=O)N2)C1CCCCC1	N-{3-[CYCLOHEXYL(METHYL)AMINO]PROPYL}-6-OXO-5H,6H,6AH,7H,8H,9H,10H-PYRIDO[1,2-A]QUINOXALINE-3-CARBOXAMIDE	N-{3-[CYCLOHEXYL(METHYL)AMINO]PROPYL}-6-OXO-5H,6H,6AH,7H,8H,9H,10H-PYRIDO[1,2-A]QUINOXALINE-3-CARBOXAMIDE;AKOS002047685;AKOS021813452;CCG-189906	398.268176	2.56607	both	mcescaf	pluskal_nencka_mce_5000_F19_id
CHDAGBHZYVVCSR-UHFFFAOYSA-N	CHDAGBHZYVVCSR	CCCc1nnc(NC2=NS(=O)(=O)c3ccccc23)s1	CCCc1nnc(NC2=NS(=O)(=O)c3ccccc23)s1	N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazol-3-amine 1,1-dioxide	N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazol-3-amine 1,1-dioxide;1,1-dioxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazol-3-amine;663167-57-5;SMR000073562;N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-benzisothiazol-3-amine 1,1-dioxide;ChemDiv2_004482;MLS000099291;MLS000114573;CHEMBL1373914;HMS1381L16;HMS2477K20;CCG-24032;STK053998;AKOS000466689;IDI1_003197;EU-0016114;AP-853/41807383;N-(1,1-dioxido-1,2-benzisothiazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)amine;Row221332	308.040168	1.45356	both	mcescaf	pluskal_nencka_mce_5000_F19_id
RSKLQUYMQDPZGK-UHFFFAOYSA-N	RSKLQUYMQDPZGK	COC(=O)c1c(NC(=O)CN2CCCN(C(C)=O)CC2)sc2c1CCC2	COC(=O)c1c(NC(=O)CN2CCCN(C(C)=O)CC2)sc2c1CCC2	methyl 2-{[(4-acetyl-1,4-diazepan-1-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate	methyl 2-{[(4-acetyl-1,4-diazepan-1-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;AO-476/43415762;methyl 2-[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;Row204961	379.156577	0.97136	positive	mcescaf	pluskal_nencka_mce_5000_F19_id
WHWUQRUWHZMHST-UHFFFAOYSA-N	WHWUQRUWHZMHST	CCc1nn2c(O)c(C(c3cc(F)c(F)cc3)N3CCN(c4ccc(F)cc4)CC3)sc2n1	CCc1nn2c(O)c(C(c3cc(F)c(F)cc3)N3CCN(c4ccc(F)cc4)CC3)sc2n1	886914-91-6	886914-91-6;5-((3,4-difluorophenyl)(4-(4-fluorophenyl)piperazin-1-yl)methyl)-2-ethylthiazolo[3,2-b][1,2,4]triazol-6-ol;5-[(3,4-difluorophenyl)[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-ethyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-ol;AKOS024665364;F2631-0631;5-[(3,4-difluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol;Row101244	473.149716	3.1663400000000017	both	mcescaf	pluskal_nencka_mce_5000_F20_id
NODDDPXBYRSOJC-UHFFFAOYSA-N	NODDDPXBYRSOJC	O=C(CSc1nc(C(F)(F)F)c2CCc3ccccc3-c2n1)N1CCN(Cc2ccccc2)CC1	O=C(CSc1nc(C(F)(F)F)c2CCc3ccccc3-c2n1)N1CCN(Cc2ccccc2)CC1	1-(4-benzylpiperazin-1-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone	1-(4-benzylpiperazin-1-yl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone;1-(4-benzylpiperazin-1-yl)-2-{[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl}ethanone;STK338888;AKOS000557500;AN-329/42286187;1-(4-BENZYLPIPERAZIN-1-YL)-2-{[4-(TRIFLUOROMETHYL)-5H,6H-BENZO[H]QUINAZOLIN-2-YL]SULFANYL}ETHAN-1-ONE;2-(4-benzyl-1-piperazinyl)-2-oxoethyl 4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl sulfide;Row171707	498.170117	3.990630000000003	positive	mcescaf	pluskal_nencka_mce_5000_F20_id
SQPYSPAOTDVCMX-UHFFFAOYSA-N	SQPYSPAOTDVCMX	Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O	Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O	2-{[3-(2-methylphenyl)-4-oxo-3,4,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl}-N-phenylacetamide	2-{[3-(2-methylphenyl)-4-oxo-3,4,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl}-N-phenylacetamide;SMR000197548;MLS000577837;CHEMBL1368622;HMS2526K14;STK830937;AKOS001676206;2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide;AJ-292/41342183;2-{[3-(2-methylphenyl)-4-oxo-3,4,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-2-yl]thio}-N-phenylacetamide;2-{[3-(2-METHYLPHENYL)-4-OXO-3H,4H,6H,7H,8H,9H-PYRIMIDO[4,5-B]QUINOLIN-2-YL]SULFANYL}-N-PHENYLACETAMIDE;Row141052	456.161997	4.327430000000003	positive	mcescaf	pluskal_nencka_mce_5000_F20_id
HSCHNBJVZJVSHH-UHFFFAOYSA-N	HSCHNBJVZJVSHH	COC(=O)c1c(Cc2ccccc2)sc(NC(=O)Cn2cnnn2)n1	COC(=O)c1c(Cc2ccccc2)sc(NC(=O)Cn2cnnn2)n1	STL569428	STL569428;AKOS032426088;AO-022/43514292;methyl 5-benzyl-2-[(1H-tetraazol-1-ylacetyl)amino]-1,3-thiazole-4-carboxylate;methyl 5-benzyl-2-[(1H-tetrazol-1-ylacetyl)amino]-1,3-thiazole-4-carboxylate;Row194814	358.084809	0.6009599999999995	both	mcescaf	pluskal_nencka_mce_5000_F20_id
CBXIUTUGCKZFOM-UHFFFAOYSA-N	CBXIUTUGCKZFOM	Cc1cc(Cl)c(NC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)cc1	Cc1cc(Cl)c(NC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)cc1	1040653-40-4	1040653-40-4;CHEMBL4518580;N-(2-chloro-4-methylphenyl)-2-[6-(cyclohexylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide;N-(2-chloro-4-methylphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide;AKOS004977895;VU0615066-1;F3382-4527;N-(2-chloro-4-methylphenyl)-2-(6-(cyclohexylthio)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl)acetamide;N-(2-chloro-4-methylphenyl)-2-[6-(cyclohexylthio)-3-oxo[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl]acetamide;Row73546	431.118274	4.058670000000003	positive	mcescaf	pluskal_nencka_mce_5000_F20_id
APWIKXDMDMEBBK-NUGSKGIGSA-N	APWIKXDMDMEBBK	CC(C)c1cc(C(C)C)c(O)c(C(=O)NN=Cc2cc3c(cc2Cl)OCO3)c1	CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1	N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-hydroxy-3,5-diisopropylbenzohydrazide	N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-hydroxy-3,5-diisopropylbenzohydrazide;STK429383;AKOS003303440;N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide;AK-968/41026133;N'-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-hydroxy-3,5-di(propan-2-yl)benzohydrazide;Row161128	402.134635	3.178930000000001	positive	mcescaf	pluskal_nencka_mce_5000_F20_id
OBNGHAFPLROLCK-UHFFFAOYSA-N	OBNGHAFPLROLCK	NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCS(=O)(=O)N1CCSCC1	NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCS(=O)(=O)N1CCSCC1	Row194349	Row194349	484.046431	1.91937	positive	mcescaf	pluskal_nencka_mce_5000_F20_id
JNHUCDBEMRTZCD-UHFFFAOYSA-N	JNHUCDBEMRTZCD	CN(C(=O)Cn1cnc2ccccc2c1=O)c1nnc(SCc2ccccc2)s1	CN(C(=O)Cn1cnc2ccccc2c1=O)c1nnc(SCc2ccccc2)s1	N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-oxoquinazolin-3(4H)-yl)acetamide	N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-oxoquinazolin-3(4H)-yl)acetamide;N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide;831245-60-4;STK241453;AKOS000471889;AP-853/43092963;N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-oxo-3(4H)-quinazolinyl)acetamide;Row221995	423.082367	3.1314400000000013	missing	mcescaf	pluskal_nencka_mce_5000_F20_id
CGDUUTYUUMUYFS-UHFFFAOYSA-N	CGDUUTYUUMUYFS	Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12	Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12	6-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-(2-methylbenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	6-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-(2-methylbenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;6-(2,6-dichloro-5-fluoropyridin-3-yl)-3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;AP-501/43258059;Row219193	393.0018	3.8345600000000015	positive	mcescaf	pluskal_nencka_mce_5000_F21_id
CBBLWVHDLFKUGC-UHFFFAOYSA-N	CBBLWVHDLFKUGC	CCOC(=O)c1c(C)c(C(=O)NC(C)c2ccccc2)c(C)n1CC	CCOC(=O)c1c(C)c(C(=O)NC(C)c2ccccc2)c(C)n1CC	863006-28-4	863006-28-4;ethyl 1-ethyl-3,5-dimethyl-4-((1-phenylethyl)carbamoyl)-1H-pyrrole-2-carboxylate;ethyl 1-ethyl-3,5-dimethyl-4-[(1-phenylethyl)carbamoyl]-1H-pyrrole-2-carboxylate;AKOS024594746;SR-01000008327;SR-01000008327-1;F0672-0568;ethyl 1-ethyl-3,5-dimethyl-4-(1-phenylethylcarbamoyl)pyrrole-2-carboxylate;Row92537	342.194343	3.5189900000000023	positive	mcescaf	pluskal_nencka_mce_5000_F21_id
MCQTWYCVSBOGHI-UHFFFAOYSA-N	MCQTWYCVSBOGHI	COc1cccc(-c2nn3c(N)c(C#N)c(-c4cnccc4)nc3c2)c1	COc1cccc(-c2nn3c(N)c(C#N)c(-c4cnccc4)nc3c2)c1	7-amino-2-(3-methoxyphenyl)-5-(3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile	7-amino-2-(3-methoxyphenyl)-5-(3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;AO-476/43415559;7-amino-2-(3-methoxyphenyl)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;Row204869	342.122909	1.0488	both	mcescaf	pluskal_nencka_mce_5000_F21_id
MVWJOHMUGYJUKT-UHFFFAOYSA-N	MVWJOHMUGYJUKT	O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23	O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23	N-(2-chlorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-4-sulfonamide	N-(2-chlorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-4-sulfonamide;AQ-390/42709102;SR-01000013258;SR-01000013258-1;N-(2-chlorophenyl)-2-oxo-1H-benzo[cd]indole-4-sulfonamide;Row231065	358.017891	2.507340000000001	negative	mcescaf	pluskal_nencka_mce_5000_F21_id
JIGWYYCTMJLQTO-UHFFFAOYSA-N	JIGWYYCTMJLQTO	O=c1cc(CN2CCCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O	O=c1cc(CN2CCCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O	6-(azepan-1-ylmethyl)-3-hydroxy-2-((4-(2,2,2-trifluoroethyl)piperazin-1-yl)methyl)-4H-pyran-4-one	6-(azepan-1-ylmethyl)-3-hydroxy-2-((4-(2,2,2-trifluoroethyl)piperazin-1-yl)methyl)-4H-pyran-4-one;6-(azepan-1-ylmethyl)-3-hydroxy-2-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl}-4H-pyran-4-one;STL491478;AKOS032422201;AO-022/43512502;6-(1-azepanylmethyl)-3-hydroxy-2-{[4-(2,2,2-trifluoroethyl)-1-piperazinyl]methyl}-4H-pyran-4-one;6-(azepan-1-ylmethyl)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one;Row193869	403.208276	2.729360000000002	positive	mcescaf	pluskal_nencka_mce_5000_F21_id
YSMUGVGRFHJCPU-UHFFFAOYSA-N	YSMUGVGRFHJCPU	CCC1Oc2ccccc2C(=O)N(CC(=O)c2c(OC)ccc(F)c2)C1=O	CCC1Oc2ccccc2C(=O)N(CC(=O)c2c(OC)ccc(F)c2)C1=O	903191-82-2	903191-82-2;2-ethyl-4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione;STK853890;AKOS002317013;AKOS016322485;2-ethyl-4-(2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl)benzo[f][1,4]oxazepine-3,5(2H,4H)-dione;F3323-0571;Z361996764;2-ethyl-4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazepine-3,5(2H,4H)-dione;Row92034	371.116901	1.82276	positive	mcescaf	pluskal_nencka_mce_5000_F21_id
HSBGDQRPMLKVIF-UHFFFAOYSA-N	HSBGDQRPMLKVIF	CC(C)CC(C(=O)OCC(=O)c1c(Cl)cc(Cl)cc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O	CC(C)CC(C(=O)OCC(=O)c1c(Cl)cc(Cl)cc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O	2-(2,4-dichlorophenyl)-2-oxoethyl 2-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)-4-methylpentanoate	2-(2,4-dichlorophenyl)-2-oxoethyl 2-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)-4-methylpentanoate;STK131235;AKOS003292902;AKOS022077862;[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoate;Row145863	489.110978	4.132390000000004	missing	mcescaf	pluskal_nencka_mce_5000_F21_id
FDQKTSFURGNXPE-UHFFFAOYSA-N	FDQKTSFURGNXPE	O=C(CCCn1ncn2c(cc3c2cco3)c1=O)N1CCN(c2ccccn2)CC1	O=C(CCCn1ncn2c(cc3c2cco3)c1=O)N1CCN(c2ccccn2)CC1	7-{4-OXO-4-[4-(2-PYRIDYL)PIPERAZINO]BUTYL}FURO[2',3':4,5]PYRROLO[1,2-D][1,2,4]TRIAZIN-8(7H)-ONE	7-{4-OXO-4-[4-(2-PYRIDYL)PIPERAZINO]BUTYL}FURO[2',3':4,5]PYRROLO[1,2-D][1,2,4]TRIAZIN-8(7H)-ONE;CCG-32783;AKOS001845453	406.175339	1.64285	both	mcescaf	pluskal_nencka_mce_5000_F21_id
MQIRQHUPWWJYLW-UHFFFAOYSA-N	MQIRQHUPWWJYLW	Cc1cc(N(C)C)nc(NCCNC(=O)c2nccnc2)n1	Cc1cc(N(C)C)nc(NCCNC(=O)c2nccnc2)n1	1226438-39-6	1226438-39-6;N-(2-((4-(dimethylamino)-6-methylpyrimidin-2-yl)amino)ethyl)pyrazine-2-carboxamide;N-(2-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino}ethyl)pyrazine-2-carboxamide;N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]pyrazine-2-carboxamide;AKOS024516246;VU0649464-1;F5630-0510;Row68340	301.165108	-0.3877199999999985	positive	mcescaf	pluskal_nencka_mce_5000_F22_id
OCUPZMOWTZMNLZ-UHFFFAOYSA-N	OCUPZMOWTZMNLZ	CCOC(=O)COc1c(-c2ccno2)cc(Cl)cc1Cl	CCOC(=O)COc1c(-c2ccno2)cc(Cl)cc1Cl	ethyl [2,4-dichloro-6-(5-isoxazolyl)phenoxy]acetate	ethyl [2,4-dichloro-6-(5-isoxazolyl)phenoxy]acetate;ethyl 2-[2,4-dichloro-6-(1,2-oxazol-5-yl)phenoxy]acetate;AN-829/42007489;Row189513	315.006513	2.7478700000000016	missing	mcescaf	pluskal_nencka_mce_5000_F22_id
ILDVWEINXLWFPN-DHRITJCHSA-N	ILDVWEINXLWFPN	O=C(Cc1cc(C(F)(F)F)ccc1)NN=Cc1cccn1-c1ccc(I)cc1	O=C(Cc1cc(C(F)(F)F)ccc1)N/N=C/c1cccn1-c1ccc(I)cc1	N'-{(E)-[1-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene}-2-[3-(trifluoromethyl)phenyl]acetohydrazide	N'-{(E)-[1-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene}-2-[3-(trifluoromethyl)phenyl]acetohydrazide;STK192766;AKOS000326834;Row183523	497.021195	4.439360000000002	both	mcescaf	pluskal_nencka_mce_5000_F22_id
MEDHOMCSABAKQW-UHFFFAOYSA-N	MEDHOMCSABAKQW	Cc1cc(OCC(=O)Nc2c3CC(C)CCc3no2)cc(C)c1Cl	Cc1cc(OCC(=O)Nc2c3CC(C)CCc3no2)cc(C)c1Cl	2-(4-chloro-3,5-dimethylphenoxy)-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetamide	2-(4-chloro-3,5-dimethylphenoxy)-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)acetamide;HMS3448P14;STL202257;AKOS002245430;AKOS016318282;2-(4-chloro-3,5-dimethylphenoxy)-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzisoxazol-3-yl)acetamide;Row235283	348.12407	3.0252800000000013	both	mcescaf	pluskal_nencka_mce_5000_F22_id
YGRFCUJGZUNWQU-UHFFFAOYSA-N	YGRFCUJGZUNWQU	CCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)cc1	CCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)cc1	4-chlorobenzyl 4-ethyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl sulfide	4-chlorobenzyl 4-ethyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl sulfide;AO-476/43407217;4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]morpholine;Row204696	352.11246	2.8584700000000014	positive	mcescaf	pluskal_nencka_mce_5000_F22_id
ATWLPVSZCJMCNI-UHFFFAOYSA-N	ATWLPVSZCJMCNI	OCCC1CN(C(=S)Nc2ccccc2)CCN1Cc1ccncc1	OCCC1CN(C(=S)Nc2ccccc2)CCN1Cc1ccncc1	3-(2-hydroxyethyl)-N-phenyl-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide	3-(2-hydroxyethyl)-N-phenyl-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide;STK948058;3-(2-hydroxyethyl)-N-phenyl-4-(4-pyridinylmethyl)-1-piperazinecarbothioamide;AKOS000499231;AKOS022094980;AN-329/43336760;3-(2-HYDROXYETHYL)-N~1~-PHENYL-4-(4-PYRIDYLMETHYL)TETRAHYDRO-1(2H)-PYRAZINECARBOTHIOAMIDE;Row173246	356.167082	1.91188	both	mcescaf	pluskal_nencka_mce_5000_F22_id
KTZSDEOVXMUOGD-CAOOACKPSA-N	KTZSDEOVXMUOGD	N#Cc1ccccc1OCC(=O)NN=Cc1ccc(I)o1	N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1	2-(2-cyanophenoxy)-N'-[(5-iodo-2-furyl)methylene]acetohydrazide	2-(2-cyanophenoxy)-N'-[(5-iodo-2-furyl)methylene]acetohydrazide;AG-205/33115063;2-(2-cyanophenoxy)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]acetamide;Row116697	394.976689	1.71315	both	mcescaf	pluskal_nencka_mce_5000_F22_id
BTSGIVVDPWLVPY-UHFFFAOYSA-N	BTSGIVVDPWLVPY	Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1	Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1	N-(1-BENZYLPIPERIDIN-4-YL)-2-{4-[1-(4-METHYLPHENYL)-1H-PYRAZOL-4-YL]-1,2,3,6-TETRAHYDROPYRIDIN-1-YL}ACETAMIDE	N-(1-BENZYLPIPERIDIN-4-YL)-2-{4-[1-(4-METHYLPHENYL)-1H-PYRAZOL-4-YL]-1,2,3,6-TETRAHYDROPYRIDIN-1-YL}ACETAMIDE;AKOS021938474	469.284161	3.696480000000002	positive	mcescaf	pluskal_nencka_mce_5000_F22_id
ONKPAFJHCDOVJA-DWGHPKEWSA-N	ONKPAFJHCDOVJA	COc1ccc(C=Nn2c(=O)c3c(ncn3N=Cc3ccc(OC)cc3)n(C)c2=O)cc1	COc1ccc(/C=N/n2c(=O)c3c(ncn3/N=C/c3ccc(OC)cc3)n(C)c2=O)cc1	HMS1476I05	HMS1476I05;IDI1_020203;NCGC00172860-01;SR-01000107790;SR-01000107790-1;BRD-K21538700-001-01-0;1,7-bis[(E)-(4-methoxyphenyl)methylideneamino]-3-methylpurine-2,6-dione;1,7-bis[(4-methoxybenzylidene)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione;Row107793	432.154603	2.01542	missing	mcescaf	pluskal_nencka_mce_5000_G3_id
JOMTTXQMQRXCSS-UHFFFAOYSA-N	JOMTTXQMQRXCSS	CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12	CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12	STL494617	STL494617;AKOS037486527;1-cyclohexyl-3-[3-(methylsulfanyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea;Row194234	347.177981	2.886480000000001	both	mcescaf	pluskal_nencka_mce_5000_G3_id
GZKCXDLUWSCRQN-UHFFFAOYSA-N	GZKCXDLUWSCRQN	COCCNC(=O)Cc1c2ccc(Br)cc2ccc1OC	COCCNC(=O)Cc1c2ccc(Br)cc2ccc1OC	2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2-methoxyethyl)acetamide	2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2-methoxyethyl)acetamide;622820-24-0;2-(6-bromo-2-methoxy-1-naphthyl)-N-(2-methoxyethyl)acetamide;STK780098;AKOS002234839;AF-399/42309654;F1716-0174;Row113438	351.047006	1.97046	positive	mcescaf	pluskal_nencka_mce_5000_G3_id
UZZFMJXCTBUSMU-HUUCEWRRSA-N	UZZFMJXCTBUSMU	CC(C)C1COC(c2cc(Br)cc(C3=NC(C(C)C)CO3)n2)=N1	CC(C)[C@H]1COC(c2cc(Br)cc(C3=N[C@@H](C(C)C)CO3)n2)=N1	477351-96-5	477351-96-5;(4S,4'S)-2,2'-(4-Bromopyridine-2,6-diyl)bis(4-isopropyl-4,5-dihydrooxazole);BS-51714;CS-0145100;E81812;(4S)-2-[4-Bromo-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole	379.089539	3.337480000000002	positive	mcescaf	pluskal_nencka_mce_5000_G3_id
VUFMMKYXVSTTGF-UHFFFAOYSA-N	VUFMMKYXVSTTGF	CCn1cc2nc(SCc3cc(F)cc(F)c3)n(Cc3ccccc3F)c(=O)c2n1	CCn1cc2nc(SCc3cc(F)cc(F)c3)n(Cc3ccccc3F)c(=O)c2n1	HMS3503C20	HMS3503C20;AKOS004983552;5-[(3,5-difluorobenzyl)thio]-2-ethyl-6-(2-fluorobenzyl)-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one;5-{[(3,5-difluorophenyl)methyl]sulfanyl}-2-ethyl-6-[(2-fluorophenyl)methyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one	430.107517	4.624840000000003	positive	mcescaf	pluskal_nencka_mce_5000_G3_id
XGWSZSZEZXVPQY-UHFFFAOYSA-N	XGWSZSZEZXVPQY	CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC	CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC	1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide	1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide;AKOS005003749	482.278072	3.062070000000002	negative	mcescaf	pluskal_nencka_mce_5000_G3_id
XGRVOLPMZJWUHE-UHFFFAOYSA-N	XGRVOLPMZJWUHE	CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3cc(F)c(F)cc3)nnc12	CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3cc(F)c(F)cc3)nnc12	902933-27-1	902933-27-1;N-(3,4-difluorophenyl)-3-{5-oxo-4-[3-(propan-2-yloxy)propyl]-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}propanamide;AKOS001851122;NCGC00675534-01;F6548-2173;N-(3,4-difluorophenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide;Row92635	469.192546	3.5307400000000024	both	mcescaf	pluskal_nencka_mce_5000_G3_id
KSJDAOQULBKKPT-UHFFFAOYSA-N	KSJDAOQULBKKPT	COc1cc(CNC(=O)C2CCN(c3nc(C4CCC4)nc4csc(C)c34)CC2)cc(OC)c1	COc1cc(CNC(=O)C2CCN(c3nc(C4CCC4)nc4csc(C)c34)CC2)cc(OC)c1	1-{2-CYCLOBUTYL-5-METHYLTHIENO[3,4-D]PYRIMIDIN-4-YL}-N-[(3,5-DIMETHOXYPHENYL)METHYL]PIPERIDINE-4-CARBOXAMIDE	1-{2-CYCLOBUTYL-5-METHYLTHIENO[3,4-D]PYRIMIDIN-4-YL}-N-[(3,5-DIMETHOXYPHENYL)METHYL]PIPERIDINE-4-CARBOXAMIDE;AKOS021878459	480.219512	2.919240000000001	both	mcescaf	pluskal_nencka_mce_5000_G3_id
NXYKSLDMYLWOGV-UHFFFAOYSA-N	NXYKSLDMYLWOGV	Cc1c(C)c(N2CCN(c3c(C#N)n4ccsc4n3)CC2)nc(C(C)(C)C)n1	Cc1c(C)c(N2CCN(c3c(C#N)n4ccsc4n3)CC2)nc(C(C)(C)C)n1	2640893-45-2	2640893-45-2;6-[4-(2-tert-butyl-5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]imidazo[2,1-b][1,3]thiazole-5-carbonitrile;AKOS040876441;Row72482	395.189215	2.10415	missing	mcescaf	pluskal_nencka_mce_5000_G4_id
SSBAYRDZQRGYLJ-UHFFFAOYSA-N	SSBAYRDZQRGYLJ	CCc1cc(C(=O)NC2CC2)nc2cc(-c3cscc3)nn12	CCc1cc(C(=O)NC2CC2)nc2cc(-c3cscc3)nn12	N-CYCLOPROPYL-7-ETHYL-2-(THIOPHEN-3-YL)PYRAZOLO[1,5-A]PYRIMIDINE-5-CARBOXAMIDE	N-CYCLOPROPYL-7-ETHYL-2-(THIOPHEN-3-YL)PYRAZOLO[1,5-A]PYRIMIDINE-5-CARBOXAMIDE;AKOS021805969	312.104482	2.20875	positive	mcescaf	pluskal_nencka_mce_5000_G4_id
MAWMHEVALDCDFG-UHFFFAOYSA-N	MAWMHEVALDCDFG	CC(C)Cc1ccc(C(C)c2nn3c(-c4ccnn4C)ccnc3n2)cc1	CC(C)Cc1ccc(C(C)c2nn3c(-c4ccnn4C)ccnc3n2)cc1	2-{1-[4-(2-methylpropyl)phenyl]ethyl}-7-(1-methyl-1H-pyrazol-5-yl)[1,2,4]triazolo[1,5-a]pyrimidine	2-{1-[4-(2-methylpropyl)phenyl]ethyl}-7-(1-methyl-1H-pyrazol-5-yl)[1,2,4]triazolo[1,5-a]pyrimidine;EiM08-39652;STL493616;AKOS032423064;AO-022/43513070;2-[1-(4-isobutylphenyl)ethyl]-7-(1-methyl-1H-pyrazol-5-yl)[1,2,4]triazolo[1,5-a]pyrimidine;2-[1-[4-(2-methylpropyl)phenyl]ethyl]-7-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;Row194175	360.206245	3.116740000000002	positive	mcescaf	pluskal_nencka_mce_5000_G4_id
DOWOISHPSMFFSO-UHFFFAOYSA-N	DOWOISHPSMFFSO	CC1=NN(c2nc(-c3ccc(I)cc3)cs2)C(=O)C1	CC1=NN(c2nc(-c3ccc(I)cc3)cs2)C(=O)C1	2-[4-(4-Iodo-phenyl)-thiazol-2-yl]-5-methyl-2,4-dihydro-pyrazol-3-one	2-[4-(4-Iodo-phenyl)-thiazol-2-yl]-5-methyl-2,4-dihydro-pyrazol-3-one;DOWOISHPSMFFSO-UHFFFAOYSA-N;Oprea1_014738;Oprea1_205104;2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one;AG-690/11303135;2-[4-(4-Iodophenyl)-1,3-thiazol-2-yl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one;2-[4-(4-Iodophenyl)-1,3-thiazol-2-yl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one #;Row124518	382.958931	2.7666700000000013	both	mcescaf	pluskal_nencka_mce_5000_G4_id
XOIFCMBCPVLJHM-UHFFFAOYSA-N	XOIFCMBCPVLJHM	Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1	Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1	1396874-79-5	1396874-79-5;1-(4,7-dimethylbenzo[d]thiazol-2-yl)azetidin-3-yl 1-methyl-1H-1,2,3-triazole-4-carboxylate;1-(4,7-dimethyl-1,3-benzothiazol-2-yl)azetidin-3-yl 1-methyl-1H-1,2,3-triazole-4-carboxylate;AKOS024551679;VU0545804-1;F6369-0295;[1-(4,7-dimethyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate;Row85277	343.110296	1.11408	positive	mcescaf	pluskal_nencka_mce_5000_G4_id
NVNPIWMHTIWZNW-UHFFFAOYSA-N	NVNPIWMHTIWZNW	O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1	O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1	1,3-bis(phenylcarbamothioylamino)urea	1,3-bis(phenylcarbamothioylamino)urea;MLS000699603;SMR000224750;2-{[2-(anilinocarbothioyl)hydrazino]carbonyl}-N-phenylhydrazinecarbothioamide;CHEMBL1521003;cid_7103604;BDBM114526;HMS2640C12;1,3-bis(phenylthiocarbamoylamino)urea;1,3-bis[[anilino(sulfanylidene)methyl]amino]urea;AE-484/32882013;Row105792	360.082701	1.327579999999999	both	mcescaf	pluskal_nencka_mce_5000_G4_id
JOOUTPRWPBQSKK-UHFFFAOYSA-N	JOOUTPRWPBQSKK	O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1	O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1	2380040-35-5	2380040-35-5;3-cyclopropyl-6-{[1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidin-4-yl]methoxy}pyridazine;AKOS040711546;[4-[(6-Cyclopropylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-(3,4-dihydro-2H-chromen-2-yl)methanone;Row68562	393.205242	2.33096	positive	mcescaf	pluskal_nencka_mce_5000_G4_id
KNYAAFWRZKZKCR-UHFFFAOYSA-N	KNYAAFWRZKZKCR	Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1	Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1	5-METHYL-N-(2-{3-METHYL-3H-IMIDAZO[4,5-B]PYRIDIN-2-YL}ETHYL)THIOPHENE-2-CARBOXAMIDE	5-METHYL-N-(2-{3-METHYL-3H-IMIDAZO[4,5-B]PYRIDIN-2-YL}ETHYL)THIOPHENE-2-CARBOXAMIDE;AKOS021902660	300.104482	1.71817	positive	mcescaf	pluskal_nencka_mce_5000_G4_id
SAVHDEOPBGJRPM-UHFFFAOYSA-N	SAVHDEOPBGJRPM	COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1	COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1	METHYL 5-({3-[(4-METHYL-1-PIPERIDINYL)CARBONYL]-4,4-DIOXIDO-1H-4,1,2-BENZOTHIADIAZIN-1-YL}METHYL)-2-FUROATE	METHYL 5-({3-[(4-METHYL-1-PIPERIDINYL)CARBONYL]-4,4-DIOXIDO-1H-4,1,2-BENZOTHIADIAZIN-1-YL}METHYL)-2-FUROATE;AKOS021827230;methyl 5-{[3-[(4-methylpiperidino)carbonyl]-4,4-dioxo-4lambda~6~,1,2-benzothiadiazin-1(4H)-yl]methyl}-2-furoate	445.130756	1.83406	positive	mcescaf	pluskal_nencka_mce_5000_G5_id
JPPFAORTDZSMOS-UHFFFAOYSA-N	JPPFAORTDZSMOS	COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1	COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1	3,4-dimethoxy-N-(5-{2-[(4-methoxyphenyl)sulfonyl]ethyl}-1,3,4-thiadiazol-2-yl)benzamide	3,4-dimethoxy-N-(5-{2-[(4-methoxyphenyl)sulfonyl]ethyl}-1,3,4-thiadiazol-2-yl)benzamide;ChemDiv1_004100;Oprea1_483974;Oprea1_679785;HMS598K08;AKOS000729109;3,4-dimethoxy-N-[5-[2-(4-methoxyphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide;AK-918/14549006;SR-01000435723;SR-01000435723-1;3,4-DIMETHOXY-N-{5-[2-(4-METHOXYBENZENESULFONYL)ETHYL]-1,3,4-THIADIAZOL-2-YL}BENZAMIDE;Row145428	463.087177	0.8473299999999995	both	mcescaf	pluskal_nencka_mce_5000_G5_id
NGTXKAGPSMEDBL-UHFFFAOYSA-N	NGTXKAGPSMEDBL	Cc1nn(CC2CN(S(=O)(=O)c3cc4c(cc3)OCC4)C2)c(=O)cc1	Cc1nn(CC2CN(S(=O)(=O)c3cc4c(cc3)OCC4)C2)c(=O)cc1	2-{[1-(2,3-dihydro-1-benzofuran-5-sulfonyl)azetidin-3-yl]methyl}-6-methyl-2,3-dihydropyridazin-3-one	2-{[1-(2,3-dihydro-1-benzofuran-5-sulfonyl)azetidin-3-yl]methyl}-6-methyl-2,3-dihydropyridazin-3-one;2200544-82-5;AKOS032914821;F6604-7039;2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]-6-methylpyridazin-3-one;Row63068	361.109627	1.02737	positive	mcescaf	pluskal_nencka_mce_5000_G5_id
PITXBYGUVDYTBQ-HNNXBMFYSA-N	PITXBYGUVDYTBQ	COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)NC1=O	COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(ccc(Br)c2)NC1=O	308242-23-1	308242-23-1;(S)-Methyl 3-(7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)propanoate;Methyl 3-[(3S)-7-bromo-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]propanoate;methyl 3-[(3S)-7-bromo-2-oxo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate;MFCD28978567;C18H16BrN3O3;SCHEMBL1539537;methyl 3-[(3S)-7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]propanoate;AKOS030228485;AS-74796;CS-0162145;(S)-Methyl3-(7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)propanoate;1H-1,4-Benzodiazepine-3-propanoic acid, 7-bromo-2,3-dihydro-2-oxo-5-(2-pyridinyl)-, methyl ester, (3S)-	401.037503	2.46537	positive	mcescaf	pluskal_nencka_mce_5000_G5_id
CIIHNKLAXFZONP-UHFFFAOYSA-N	CIIHNKLAXFZONP	CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1	CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1	N-(3-ETHOXYPROPYL)-3-(1H-INDOL-3-YL)-2-[(4-METHYLCYCLOHEXYL)FORMAMIDO]PROPANAMIDE	N-(3-ETHOXYPROPYL)-3-(1H-INDOL-3-YL)-2-[(4-METHYLCYCLOHEXYL)FORMAMIDO]PROPANAMIDE;HMS3434K07;AKOS001781064;AKOS021613972;SR-01000120367;SR-01000120367-1	413.267842	3.08117	both	mcescaf	pluskal_nencka_mce_5000_G5_id
CJLMLGQQFLOSFL-UHFFFAOYSA-N	CJLMLGQQFLOSFL	CSc1nc(C(C)(C)C)cc(NCCCn2ccnc2)n1	CSc1nc(C(C)(C)C)cc(NCCCn2ccnc2)n1	6-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]-2-(methylsulfanyl)pyrimidin-4-amine	6-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]-2-(methylsulfanyl)pyrimidin-4-amine;2640952-22-1;AKOS040730691;F6791-4968;Row65353	305.167417	2.651370000000001	both	mcescaf	pluskal_nencka_mce_5000_G5_id
YXTSVLAZEKLGLU-UHFFFAOYSA-N	YXTSVLAZEKLGLU	O=c1cc(C2CC2)ncn1CC1CCN(CC2CCOCC2)CC1	O=c1cc(C2CC2)ncn1CC1CCN(CC2CCOCC2)CC1	6-cyclopropyl-3-({1-[(oxan-4-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one	6-cyclopropyl-3-({1-[(oxan-4-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one;2176126-11-5;6-cyclopropyl-3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one;AKOS032929717;F6606-2107;Row57752	331.225977	3.104480000000001	positive	mcescaf	pluskal_nencka_mce_5000_G5_id
UXQQYEXAGGMUCK-UHFFFAOYSA-N	UXQQYEXAGGMUCK	CCN(CC)CCN1C(=O)c2c(c(=O)c3c(cc(C)c(C)c3)o2)C1c1cnccc1	CCN(CC)CCN1C(=O)c2c(c(=O)c3c(cc(C)c(C)c3)o2)C1c1cnccc1	2-(2-(diethylamino)ethyl)-6,7-dimethyl-1-(pyridin-3-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione	2-(2-(diethylamino)ethyl)-6,7-dimethyl-1-(pyridin-3-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione;886162-23-8;2-[2-(diethylamino)ethyl]-6,7-dimethyl-1-pyridin-3-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione;AKOS002312199;AKOS016184159;SR-01000918279;SR-01000918279-1;F3227-0820;Row84087	405.205242	3.889760000000003	missing	mcescaf	pluskal_nencka_mce_5000_G5_id
YRLOZCSIOJRBKB-UHFFFAOYSA-N	YRLOZCSIOJRBKB	CC(C)(C)c1nn(C2CCN(C(=O)c3c4cc[nH]c4ccc3)CC2)c(=O)cc1	CC(C)(C)c1nn(C2CCN(C(=O)c3c4cc[nH]c4ccc3)CC2)c(=O)cc1	2320468-59-3	2320468-59-3;6-tert-butyl-2-[1-(1H-indole-4-carbonyl)piperidin-4-yl]-2,3-dihydropyridazin-3-one;AKOS040711875;6-Tert-butyl-2-[1-(1H-indole-4-carbonyl)piperidin-4-yl]pyridazin-3-one;Row67820	378.205576	3.8614500000000014	both	mcescaf	pluskal_nencka_mce_5000_G6_id
IHWVROKCASYHCP-QGMBQPNBSA-N	IHWVROKCASYHCP	O=C(NN=CC1CC2CCC1C2)c1c(Cl)cc(Cl)cc1	O=C(N/N=C/C1CC2CCC1C2)c1c(Cl)cc(Cl)cc1	N'-(bicyclo[2.2.1]hept-2-ylmethylene)-2,4-dichlorobenzohydrazide	N'-(bicyclo[2.2.1]hept-2-ylmethylene)-2,4-dichlorobenzohydrazide;STK372246;AKOS000576627;AKOS022074917;AG-690/36595009;N'-[(E)-bicyclo[2.2.1]hept-2-ylmethylidene]-2,4-dichlorobenzohydrazide;N-[(E)-2-bicyclo[2.2.1]heptanylmethylideneamino]-2,4-dichlorobenzamide;Row130571	310.063968	4.090490000000003	missing	mcescaf	pluskal_nencka_mce_5000_G6_id
NHNKBSPYSFVLAI-UHFFFAOYSA-N	NHNKBSPYSFVLAI	CCOc1cc(OCC)c(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc1	CCOc1cc(OCC)c(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc1	923172-38-7	923172-38-7;2,4-diethoxy-N-(4-{7-methylimidazo[1,2-a]pyrimidin-2-yl}phenyl)benzene-1-sulfonamide;2,4-diethoxy-N-(4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)benzenesulfonamide;2,4-diethoxy-N-[4-(7-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]benzenesulfonamide;AKOS004952397;SR-01000910961;SR-01000910961-1;F2206-0328	452.151826	2.24054	both	mcescaf	pluskal_nencka_mce_5000_G6_id
BHPNRVYNJJEBFZ-UHFFFAOYSA-N	BHPNRVYNJJEBFZ	O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12	O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12	898442-19-8	898442-19-8;2-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-5-(naphthalen-1-ylmethoxy)-4H-pyran-4-one;2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-5-[(naphthalen-1-yl)methoxy]-4H-pyran-4-one;AKOS024664272;F2617-1172;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(naphthalen-1-ylmethoxy)pyran-4-one;Row103662	444.184921	4.352330000000004	positive	mcescaf	pluskal_nencka_mce_5000_G6_id
IZOFMBRXBFVRNG-UHFFFAOYSA-N	IZOFMBRXBFVRNG	Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1	Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1	AKOS040731939	AKOS040731939;F6798-4922;Row73125	382.155352	1.5675599999999998	both	mcescaf	pluskal_nencka_mce_5000_G6_id
JJHYROORIOINGF-UHFFFAOYSA-N	JJHYROORIOINGF	O=C(c1c(Cl)sc(Cl)c1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1	O=C(c1c(Cl)sc(Cl)c1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1	897481-96-8	897481-96-8;(2,5-dichlorothiophen-3-yl)(4-(4,6-difluorobenzo[d]thiazol-2-yl)piperazin-1-yl)methanone;2-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole;AKOS024663592;F2609-2126;(2,5-dichlorothiophen-3-yl)-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;Row89428	432.968866	4.041460000000003	positive	mcescaf	pluskal_nencka_mce_5000_G6_id
OAPBPZLUROFDHI-UHFFFAOYSA-N	OAPBPZLUROFDHI	NC(=O)C1(F)CCN(c2c3ncn(CC4CCCO4)c3ncn2)C1	NC(=O)C1(F)CCN(c2c3ncn(CC4CCCO4)c3ncn2)C1	3-fluoro-1-{9-[(oxolan-2-yl)methyl]-9H-purin-6-yl}pyrrolidine-3-carboxamide	3-fluoro-1-{9-[(oxolan-2-yl)methyl]-9H-purin-6-yl}pyrrolidine-3-carboxamide;2640879-17-8;AKOS040731609;F6796-0861;Row62125	334.155352	-0.4000299999999996	positive	mcescaf	pluskal_nencka_mce_5000_G6_id
JRKJFWWPEBCZRF-UHFFFAOYSA-N	JRKJFWWPEBCZRF	CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1	CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1	N-({4-[cyclohexyl(methyl)sulfamoyl]phenyl}carbamothioyl)-3-phenylpropanamide	N-({4-[cyclohexyl(methyl)sulfamoyl]phenyl}carbamothioyl)-3-phenylpropanamide;N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylpropanamide;AN-329/42682584;STL063864;AKOS000498203;N-cyclohexyl-N-methyl-4-({[(3-phenylpropanoyl)amino]carbothioyl}amino)benzenesulfonamide;Row172394	459.165034	3.542270000000002	both	mcescaf	pluskal_nencka_mce_5000_G6_id
WOFAQMZEELHQOV-UHFFFAOYSA-N	WOFAQMZEELHQOV	O=c1[nH]c2ccccc2n1CCCSc1c2ncccc2ccc1	O=c1[nH]c2ccccc2n1CCCSc1c2ncccc2ccc1	1-[3-(quinolin-8-ylsulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one	1-[3-(quinolin-8-ylsulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one;852697-48-4;STK409558;AKOS002212218;CCG-343273;VU0509459-1;AB00682928-01;F3116-0201;1-[3-(quinolin-8-ylsulfanyl)propyl]-1,3-dihydro-2H-benzimidazol-2-one;Row98924	335.109233	3.995240000000004	both	mcescaf	pluskal_nencka_mce_5000_G7_id
MCXBGGRDJYLAKD-UHFFFAOYSA-N	MCXBGGRDJYLAKD	CC(=O)N1CCC(C(=O)N2CCCC2c2nc(-c3cc(C(F)(F)F)ccc3)no2)CC1	CC(=O)N1CCC(C(=O)N2CCCC2c2nc(-c3cc(C(F)(F)F)ccc3)no2)CC1	1-[4-(2-{3-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}PYRROLIDINE-1-CARBONYL)PIPERIDIN-1-YL]ETHAN-1-ONE	1-[4-(2-{3-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}PYRROLIDINE-1-CARBONYL)PIPERIDIN-1-YL]ETHAN-1-ONE;AKOS021731439	436.172225	3.187960000000002	positive	mcescaf	pluskal_nencka_mce_5000_G7_id
LJHOULKEORVKRY-UHFFFAOYSA-N	LJHOULKEORVKRY	Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2c1ccc(O)c2C	Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2c1ccc(O)c2C	2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[3-(4-morpholinyl)propyl]acetamide	2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[3-(4-morpholinyl)propyl]acetamide;2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(3-morpholin-4-ylpropyl)acetamide;900281-52-9;STK614830;AKOS005549105;NCGC00305446-01;AB01301831-01;2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[3-(morpholin-4-yl)propyl]acetamide;Row192949	374.184172	1.34137	both	mcescaf	pluskal_nencka_mce_5000_G7_id
SROPGFFLPSJEKT-UHFFFAOYSA-N	SROPGFFLPSJEKT	CN1CCCNC1c1ccc(-c2ccc(Br)cc2)o1	CN1CCCNC1c1ccc(-c2ccc(Br)cc2)o1	2-[5-(4-bromophenyl)-2-furyl]-1-methylhexahydropyrimidine	2-[5-(4-bromophenyl)-2-furyl]-1-methylhexahydropyrimidine;2-[5-(4-bromophenyl)furan-2-yl]-1-methyl-1,3-diazinane;2-[5-(4-bromophenyl)furan-2-yl]-1-methylhexahydropyrimidine;667881-32-5;ChemDiv3_004684;HMS1486E20;STK321234;AKOS001672645;AKOS022068004;IDI1_022594;AO-365/41546376;SR-01000084699;SR-01000084699-1;BRD-A08789808-001-01-9;Row198868	320.052425	3.1980700000000013	missing	mcescaf	pluskal_nencka_mce_5000_G7_id
YZVJSYSZKNTSEK-UHFFFAOYSA-N	YZVJSYSZKNTSEK	O=C(c1ccc(-c2noc(C3CC3)n2)cc1)N1CCCN(c2nc3c(cccn3)o2)CC1	O=C(c1ccc(-c2noc(C3CC3)n2)cc1)N1CCCN(c2nc3c(cccn3)o2)CC1	1-[4-(5-CYCLOPROPYL-1,2,4-OXADIAZOL-3-YL)BENZOYL]-4-{[1,3]OXAZOLO[4,5-B]PYRIDIN-2-YL}-1,4-DIAZEPANE	1-[4-(5-CYCLOPROPYL-1,2,4-OXADIAZOL-3-YL)BENZOYL]-4-{[1,3]OXAZOLO[4,5-B]PYRIDIN-2-YL}-1,4-DIAZEPANE;HMS3467G07;AKOS004931062	430.175339	2.20423	positive	mcescaf	pluskal_nencka_mce_5000_G7_id
LNUDNNFEXRHHGY-XMMPIXPASA-N	LNUDNNFEXRHHGY	OC(c1cc2ccccc2cc1)(c1cc2ccccc2cc1)C1CCCN1	OC(c1cc2ccccc2cc1)(c1cc2ccccc2cc1)[C@H]1CCCN1	(R)-DI-2-NAPHTHYLPROLINOL	(R)-DI-2-NAPHTHYLPROLINOL;130798-48-0;(R)-Di(naphthalen-2-yl)(pyrrolidin-2-yl)methanol;dinaphthalen-2-yl-[(2R)-pyrrolidin-2-yl]methanol;MFCD00274637;2-Pyrrolidinemethanol, Alpha,Alpha-di-2-naphthalenyl-, (2R)-;Di(2-naphthyl)-D-prolinol;SCHEMBL7663560;(R)-(+)-DI-(2-NAPHTHYL)-2-PYRROLIDINEMETHANOL;AKOS005146020;DS-1579;AM20020387;CS-0031342;(R)-dinaphthalen-2-yl(pyrrolidin-2-yl)methanol;bis(2-naphthyl)-[(2R)-pyrrolidin-2-yl]methanol;bis(naphthalen-2-yl)[(2R)-pyrrolidin-2-yl]methanol	353.177964	4.014640000000003	positive	mcescaf	pluskal_nencka_mce_5000_G7_id
LDWGQSSRGZBPHO-UHFFFAOYSA-N	LDWGQSSRGZBPHO	CC1CN(c2c(C#N)nc(COc3ccc(Cl)cc3)o2)CC(C)O1	CC1CN(c2c(C#N)nc(COc3ccc(Cl)cc3)o2)CC(C)O1	2-[(4-chlorophenoxy)methyl]-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazole-4-carbonitrile	2-[(4-chlorophenoxy)methyl]-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazole-4-carbonitrile;STK875972;AKOS002387438;AKOS016377890;AP-906/42287214;2-[(4-chlorophenoxy)methyl]-5-(2,6-dimethyl-4-morpholinyl)-1,3-oxazole-4-carbonitrile;Row223668	347.103669	2.43984	missing	mcescaf	pluskal_nencka_mce_5000_G7_id
YHVYYQPGTQXZBW-UHFFFAOYSA-N	YHVYYQPGTQXZBW	CC1CCCC(=O)N1c1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1	CC1CCCC(=O)N1c1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1	2098457-93-1	2098457-93-1;1-(4-(2-Methyl-6-oxopiperidin-1-yl)phenyl)-3-morpholino-5,6-dihydropyridin-2(1H)-one;2(1H)-Pyridinone, 5,6-dihydro-1-[4-(2-methyl-6-oxo-1-piperidinyl)phenyl]-3-(4-morpholinyl)-;1-[4-(2-methyl-6-oxopiperidin-1-yl)phenyl]-5-morpholin-4-yl-2,3-dihydropyridin-6-one;starbld0010716;DTXSID101120668;AS-84440;CS-0120926;E81463	369.205242	1.7835799999999995	positive	mcescaf	pluskal_nencka_mce_5000_G7_id
XIQAYEHIMANYLW-UHFFFAOYSA-N	XIQAYEHIMANYLW	O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1	O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1	946325-04-8	946325-04-8;4-(2-chlorophenyl)-6-((tetrahydrofuran-2-yl)methyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione;4-(2-chlorophenyl)-6-[(oxolan-2-yl)methyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione;AKOS024672461;CCG-276536;UPCMLD0ENAT5974679:001;F2711-0062;Z285572028;4-(2-chlorophenyl)-6-(oxolan-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione;Row64619	347.103669	1.91449	both	mcescaf	pluskal_nencka_mce_5000_G8_id
VUOWSRAWVOZPOX-UDWIEESQSA-N	VUOWSRAWVOZPOX	CC(CC(=O)NC1CCCCCC1)=NNC(=O)c1nccnc1	C/C(CC(=O)NC1CCCCCC1)=N\NC(=O)c1nccnc1	N-cycloheptyl-3-[(2-pyrazinylcarbonyl)hydrazono]butanamide	N-cycloheptyl-3-[(2-pyrazinylcarbonyl)hydrazono]butanamide;MLS000699125;CHEMBL3191260;SMR000229321;N-Cycloheptyl-3-(2-(pyrazine-2-carbonyl)hydrazono)butanamide;N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide;470718-38-8;Row190950	317.185175	1.7566899999999992	positive	mcescaf	pluskal_nencka_mce_5000_G8_id
FJMKRORNYNWMGR-UHFFFAOYSA-N	FJMKRORNYNWMGR	CCOC(=O)CCNC(=O)N1CCn2cccc2C1c1ccc(Cl)cc1	CCOC(=O)CCNC(=O)N1CCn2cccc2C1c1ccc(Cl)cc1	900001-72-1	900001-72-1;AKOS024672010;F2707-0123;ethyl 3-(1-(4-chlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-2-carboxamido)propanoate;Row87453	375.134969	3.099880000000001	both	mcescaf	pluskal_nencka_mce_5000_G8_id
KJBKJXWLNAHWMY-UHFFFAOYSA-N	KJBKJXWLNAHWMY	CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1	CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1	1-{2-tert-butyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{[5-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazine	1-{2-tert-butyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{[5-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazine;2640866-37-9;AKOS040875459;Row65952	383.268511	3.0422400000000014	positive	mcescaf	pluskal_nencka_mce_5000_G8_id
PLGLHUYFLZTBAK-UHFFFAOYSA-N	PLGLHUYFLZTBAK	CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O	CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O	677767-93-0	677767-93-0;Row68991	338.008846	4.323270000000003	both	mcescaf	pluskal_nencka_mce_5000_G8_id
KVKMMGAKYMJFBP-UHFFFAOYSA-N	KVKMMGAKYMJFBP	Cc1c(C)cc(-c2csc3c2c(=O)n(CC(=O)OC2CCCCC2)cn3)cc1	Cc1c(C)cc(-c2csc3c2c(=O)n(CC(=O)OC2CCCCC2)cn3)cc1	AKOS002252088	AKOS002252088;cyclohexyl 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate;cyclohexyl (5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetate;Row222929	396.150764	4.599770000000004	positive	mcescaf	pluskal_nencka_mce_5000_G8_id
GNQDOGKDLAIQDB-UHFFFAOYSA-N	GNQDOGKDLAIQDB	COc1c2nc(N3CCN(C(=O)COc4ccccc4)CC3)sc2c(Cl)cc1	COc1c2nc(N3CCN(C(=O)COc4ccccc4)CC3)sc2c(Cl)cc1	886955-55-1	886955-55-1;1-(4-(7-chloro-4-methoxybenzo[d]thiazol-2-yl)piperazin-1-yl)-2-phenoxyethanone;1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethan-1-one;AKOS024672355;AB00681181-01;SR-01000915329;SR-01000915329-1;F2708-0441;1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone;Row96708	417.09139	1.9520500000000005	positive	mcescaf	pluskal_nencka_mce_5000_G8_id
MCJDDOHQAQRTQA-UHFFFAOYSA-N	MCJDDOHQAQRTQA	O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1	O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1	5-[(1,1-dioxidotetrahydro-3-thienyl)sulfonyl]-2-fluoro-N-[2-(4-morpholinyl)ethyl]benzamide	5-[(1,1-dioxidotetrahydro-3-thienyl)sulfonyl]-2-fluoro-N-[2-(4-morpholinyl)ethyl]benzamide;1011645-66-1;5-(1,1-dioxothiolan-3-yl)sulfonyl-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide;STK658982;AKOS005589416;5-[(1,1-dioxidotetrahydrothiophen-3-yl)sulfonyl]-2-fluoro-N-[2-(morpholin-4-yl)ethyl]benzamide;Row234903	434.098157	-0.3142199999999984	both	mcescaf	pluskal_nencka_mce_5000_G8_id
PJYXONGMKTZDLZ-UHFFFAOYSA-N	PJYXONGMKTZDLZ	CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1	CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1	847381-20-8	847381-20-8;N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide;N-[1-methyl-2-(4-phenylpiperazin-1-yl)-2-thien-2-ylethyl]benzenesulfonamide;N-(1-(4-phenylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)benzenesulfonamide;N-[1-(4-phenylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl]benzenesulfonamide;MLS000092600;IFLab1_003152;CHEMBL1486652;HMS1420P06;HMS2439B10;CCG-30046;AKOS024593333;IDI1_009611;SMR000028125;F0655-0792;Row103423	441.154469	3.4350700000000023	positive	mcescaf	pluskal_nencka_mce_5000_G9_id
ICCVCQBJZHBQOZ-UHFFFAOYSA-N	ICCVCQBJZHBQOZ	O=C(O)C1CCC(C(=O)Nc2ncc(Br)cc2)C1	O=C(O)C1CCC(C(=O)Nc2ncc(Br)cc2)C1	1354488-71-3	1354488-71-3;3-((5-bromopyridin-2-yl)carbamoyl)cyclopentanecarboxylic acid;3-[(5-bromopyridin-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;AKOS025313185;AK-080/43461998;F3229-0225;3-{[(5-bromo-2-pyridinyl)amino]carbonyl}cyclopentanecarboxylic acid;Row142470	312.010954	1.90289	both	mcescaf	pluskal_nencka_mce_5000_G9_id
NDUYWBLQCSSRHK-UHFFFAOYSA-N	NDUYWBLQCSSRHK	CCCCN(CCCC)C(=O)CCn1c(=O)sc2ccccc21	CCCCN(CCCC)C(=O)CCn1c(=O)sc2ccccc21	862827-59-6	862827-59-6;N,N-dibutyl-3-(2-oxobenzo[d]thiazol-3(2H)-yl)propanamide;N,N-dibutyl-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide;N,N-dibutyl-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide;AKOS024326025;F0643-0247;N,N-DIBUTYL-3-(2-OXO-BENZOTHIAZOL-3-YL)-PROPIONAMIDE;Row92490	334.171499	4.353370000000004	positive	mcescaf	pluskal_nencka_mce_5000_G9_id
VTQIJCYMMUTSFY-PGGKNCGUSA-N	VTQIJCYMMUTSFY	COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(C=NNC(=O)c2c(C)nc(N)s2)c1	COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1	MFCD15142627	MFCD15142627;AKOS016362876;Row110539	464.047667	3.1677500000000007	both	mcescaf	pluskal_nencka_mce_5000_G9_id
XCLQOXUKHHODTF-UHFFFAOYSA-N	XCLQOXUKHHODTF	CC1CC(NC(=O)CCn2c(=O)oc3ccccc32)CC(C)(C)C1	CC1CC(NC(=O)CCn2c(=O)oc3ccccc32)CC(C)(C)C1	3-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide	3-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide;862827-40-5;3-(2-oxo-1,3-benzoxazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide;ChemDiv3_009597;MLS000102025;CHEMBL1382880;HMS1500E05;HMS2246J03;STK895179;AKOS000636425;AKOS016306953;IDI1_027507;SMR000017913;AS-871/43348196;BRD-A13873244-001-01-6;F0643-0084;Z111715566;3-(2-oxobenzo[d]oxazol-3(2H)-yl)-N-(3,3,5-trimethylcyclohexyl)propanamide;Row81810	330.194343	3.7870700000000026	both	mcescaf	pluskal_nencka_mce_5000_G9_id
CGXGJHBRHUSIRO-UHFFFAOYSA-N	CGXGJHBRHUSIRO	COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	N-{2-hydroxy-3-[(methylsulfonyl)(phenyl)amino]propyl}-N-(2-methoxyphenyl)benzenesulfonamide	N-{2-hydroxy-3-[(methylsulfonyl)(phenyl)amino]propyl}-N-(2-methoxyphenyl)benzenesulfonamide;SMR000082534;MLS000052747;MLS000911178;CHEMBL1328798;HMS2279A11;AKOS002316282;AKOS016323737;N-[2-hydroxy-3-(N-methylsulfonylanilino)propyl]-N-(2-methoxyphenyl)benzenesulfonamide;Row235325	490.123229	1.38596	positive	mcescaf	pluskal_nencka_mce_5000_G9_id
GOKYWLHPCGAOEP-UHFFFAOYSA-N	GOKYWLHPCGAOEP	Cc1nn(-c2nnc(N3CCN(c4nnc(C5CC5)s4)CC3)cc2)cc1	Cc1nn(-c2nnc(N3CCN(c4nnc(C5CC5)s4)CC3)cc2)cc1	2415503-39-6	2415503-39-6;2-Cyclopropyl-5-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole;3-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(3-methyl-1H-pyrazol-1-yl)pyridazine;AKOS040710771;Row72800	368.153164	0.9655699999999992	positive	mcescaf	pluskal_nencka_mce_5000_G9_id
IOPYNWMXJNPPTJ-UHFFFAOYSA-N	IOPYNWMXJNPPTJ	CCc1c(S(=O)(=O)NCc2cccs2)n2nc(C(C)C)sc2n1	CCc1c(S(=O)(=O)NCc2cccs2)n2nc(C(C)C)sc2n1	6-ETHYL-2-(PROPAN-2-YL)-N-[(THIOPHEN-2-YL)METHYL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-5-SULFONAMIDE	6-ETHYL-2-(PROPAN-2-YL)-N-[(THIOPHEN-2-YL)METHYL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-5-SULFONAMIDE;HMS3560H22;AKOS021802345	370.059189	2.530250000000001	positive	mcescaf	pluskal_nencka_mce_5000_G9_id
JSBWQYQUSDYTOU-UHFFFAOYSA-N	JSBWQYQUSDYTOU	COc1ncnc(N2CCN(Cc3csc(C)n3)CC2)c1	COc1ncnc(N2CCN(Cc3csc(C)n3)CC2)c1	4-methoxy-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidine	4-methoxy-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidine;2422368-45-2;AKOS040710891;F6619-8000;Row93632	305.131031	0.6198799999999998	positive	mcescaf	pluskal_nencka_mce_5000_G10_id
KWDXZUJEOXFFEH-UHFFFAOYSA-N	KWDXZUJEOXFFEH	CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1	CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1	4-acetyl-1-(2-ethylhexyl)-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one	4-acetyl-1-(2-ethylhexyl)-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one;AKOS003655033;AQ-149/43372379;3-acetyl-1-(2-ethylhexyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one;Row229924	335.155515	4.194190000000003	both	mcescaf	pluskal_nencka_mce_5000_G10_id
GZGNXYSGKBXGDS-UHFFFAOYSA-N	GZGNXYSGKBXGDS	COc1c(OC)cc(-c2nn(Cc3cc(Cl)ccc3)c(=O)c3c2sc(C)n3)cc1	COc1c(OC)cc(-c2nn(Cc3cc(Cl)ccc3)c(=O)c3c2sc(C)n3)cc1	941898-27-7	941898-27-7;5-(3-chlorobenzyl)-7-(3,4-dimethoxyphenyl)-2-methylthiazolo[4,5-d]pyridazin-4(5H)-one;5-[(3-chlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one;AKOS024642413;F2347-0652;5-[(3-chlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one;Row89252	427.07574	3.604530000000002	positive	mcescaf	pluskal_nencka_mce_5000_G10_id
GEZXVZODDNGZEM-UHFFFAOYSA-N	GEZXVZODDNGZEM	COc1cccc(C(=O)Oc2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1	COc1cccc(C(=O)Oc2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1	3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenyl 3-methoxybenzoate	3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenyl 3-methoxybenzoate;STK252574;AKOS001596795;AKOS021989406;EU-0004285;UNM000000542801;AK-918/12943377;SR-01000426719;SR-01000426719-1;[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 3-methoxybenzoate;3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)phenyl 3-methoxybenzoate;Row145080	391.141973	2.08976	positive	mcescaf	pluskal_nencka_mce_5000_G10_id
OMHHDLMYNSWMFJ-UHFFFAOYSA-N	OMHHDLMYNSWMFJ	COc1c(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc(N2CCCCS2(=O)=O)cc1	COc1c(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc(N2CCCCS2(=O)=O)cc1	4-(1,1-dioxido-1,2-thiazinan-2-yl)-2-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl methyl ether	4-(1,1-dioxido-1,2-thiazinan-2-yl)-2-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl methyl ether;919971-85-0;2-[4-methoxy-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]thiazinane 1,1-dioxide;STK633887;AKOS003064455;2-{4-methoxy-3-[(4-phenylpiperazin-1-yl)sulfonyl]phenyl}-1,2-thiazinane 1,1-dioxide;Row235106	465.139213	0.8044600000000008	positive	mcescaf	pluskal_nencka_mce_5000_G10_id
CCXSWAYXECDRLI-UHFFFAOYSA-N	CCXSWAYXECDRLI	CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21	CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21	2034460-12-1	2034460-12-1;tert-butyl N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}carbamate;AKOS026679482;F1907-2354;tert-butyl ((6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate;Row72751	320.146011	2.31808	both	mcescaf	pluskal_nencka_mce_5000_G10_id
KAHMLXFXIXOBBJ-UHFFFAOYSA-N	KAHMLXFXIXOBBJ	COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1	COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1	7-(2-{[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethoxy)-4-methyl-2H-chromen-2-one	7-(2-{[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethoxy)-4-methyl-2H-chromen-2-one;MLS000324734;CHEMBL1544920;HMS2168O14;HMS3315O15;STK208537;AKOS003328105;7-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]-4-methylchromen-2-one;SMR000161559;Row221679	410.093643	3.335030000000001	both	mcescaf	pluskal_nencka_mce_5000_G10_id
KNAQUSQKVDZSIK-UHFFFAOYSA-N	KNAQUSQKVDZSIK	COc1cccc(-c2nc(COC(=O)c3c(C)n(-c4cc(F)c(C)cc4)nn3)c(C)o2)c1OC	COc1cccc(-c2nc(COC(=O)c3c(C)n(-c4cc(F)c(C)cc4)nn3)c(C)o2)c1OC	[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate	[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate;1040655-57-9;AKOS004950648;F3382-3846;(2-(2,3-dimethoxyphenyl)-5-methyloxazol-4-yl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate;Row101826	466.165248	2.592460000000001	positive	mcescaf	pluskal_nencka_mce_5000_G10_id
JONHPUKYDLPXRF-UHFFFAOYSA-N	JONHPUKYDLPXRF	Cc1cc(NC(=O)c2c(N)c3c(nc(C)c(C)c3C)s2)no1	Cc1cc(NC(=O)c2c(N)c3c(nc(C)c(C)c3C)s2)no1	3-amino-4,5,6-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-b]pyridine-2-carboxamide	3-amino-4,5,6-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-4,5,6-trimethyl-N-(5-methyl-3-isoxazolyl)thieno[2,3-b]pyridine-2-carboxamide;354556-57-3;Oprea1_591472;Oprea1_843814;SCHEMBL430263;STK840425;AKOS000669967;AM-807/14957230;Row164293	316.099397	1.8892900000000004	both	mcescaf	pluskal_nencka_mce_5000_G11_id
PTCFMQQUCVLJAF-UHFFFAOYSA-N	PTCFMQQUCVLJAF	O=C(CC1CC1)N1CCC(n2nnc3c(scc3)c2=O)CC1	O=C(CC1CC1)N1CCC(n2nnc3c(scc3)c2=O)CC1	2034532-61-9	2034532-61-9;3-(1-(2-cyclopropylacetyl)piperidin-4-yl)thieno[3,2-d][1,2,3]triazin-4(3H)-one;3-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3H,4H-thieno[3,2-d][1,2,3]triazin-4-one;AKOS026698126;F6559-0974;3-[1-(2-cyclopropylacetyl)piperidin-4-yl]thieno[3,2-d]triazin-4-one;Row70194	318.115047	2.2880700000000003	positive	mcescaf	pluskal_nencka_mce_5000_G11_id
DZIIAMJXLSTCIL-AWQFTUOYSA-N	DZIIAMJXLSTCIL	CCOC(=O)c1c(N=Cc2c(C(=O)O)c(OC)c(OC)cc2)sc(C)c1C	CCOC(=O)c1c(/N=C/c2c(C(=O)O)c(OC)c(OC)cc2)sc(C)c1C	6-({[3-(ethoxycarbonyl)-4,5-dimethyl-2-thienyl]imino}methyl)-2,3-dimethoxybenzoic acid	6-({[3-(ethoxycarbonyl)-4,5-dimethyl-2-thienyl]imino}methyl)-2,3-dimethoxybenzoic acid;AH-034/33570057;6-[(E)-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-2,3-dimethoxybenzoic acid;Row134651	391.108958	2.4286600000000007	missing	mcescaf	pluskal_nencka_mce_5000_G11_id
HKBJRFTYNRTKTA-UHFFFAOYSA-N	HKBJRFTYNRTKTA	Cc1nccc(NCc2nnc3ccc(N4CCCC4)nn23)n1	Cc1nccc(NCc2nnc3ccc(N4CCCC4)nn23)n1	2-methyl-N-{[6-(pyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}pyrimidin-4-amine	2-methyl-N-{[6-(pyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}pyrimidin-4-amine;2034538-97-9;AKOS032467754;F6559-7510;2-methyl-N-[(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pyrimidin-4-amine;Row65079	310.165443	0.3501699999999996	positive	mcescaf	pluskal_nencka_mce_5000_G11_id
NATWDNFSGQJWSD-UHFFFAOYSA-N	NATWDNFSGQJWSD	Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C	Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C	2320377-50-0	2320377-50-0;4-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]-N-(thiophen-2-yl)piperidine-1-carboxamide;4-((1,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy)-N-(thiophen-2-yl)piperidine-1-carboxamide;AKOS032697622;F6474-0357;4-(1,2-dimethyl-6-oxopyridin-4-yl)oxy-N-thiophen-2-ylpiperidine-1-carboxamide;Row61915	347.130363	2.8326800000000008	both	mcescaf	pluskal_nencka_mce_5000_G11_id
OBPPXUACHKQZIG-UHFFFAOYSA-N	OBPPXUACHKQZIG	O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cc(F)ccc3)no2)n1C1CC1	O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cc(F)ccc3)no2)n1C1CC1	3-cyclopropyl-6,7-difluoro-2-[({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3,4-dihydroquinazolin-4-one	3-cyclopropyl-6,7-difluoro-2-[({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3,4-dihydroquinazolin-4-one;2640842-09-5;AKOS040706643;F6609-9429;Row104106	444.086781	4.614130000000003	positive	mcescaf	pluskal_nencka_mce_5000_G11_id
FMEZHIKNPHZQDL-UHFFFAOYSA-N	FMEZHIKNPHZQDL	CN1C(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2CC1(C)C(=O)NC1CCCCCC1	CN1C(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2CC1(C)C(=O)NC1CCCCCC1	AKOS004943261	AKOS004943261;NCGC00679472-01;N-cycloheptyl-5,6-dimethyl-4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-6-carboxamide;N-cycloheptyl-5,6-dimethyl-4-oxo-2-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-6-carboxamide	494.275387	0.8287700000000018	both	mcescaf	pluskal_nencka_mce_5000_G11_id
HNNRZCQOWUVBLL-UHFFFAOYSA-N	HNNRZCQOWUVBLL	COc1c(C)cc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1	COc1c(C)cc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1	1796965-45-1	1796965-45-1;N-((4-(dimethylamino)pyrimidin-2-yl)methyl)-4-methoxy-3-methylbenzenesulfonamide;N-{[4-(dimethylamino)pyrimidin-2-yl]methyl}-4-methoxy-3-methylbenzene-1-sulfonamide;N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide;AKOS024561173;F6438-1393;Row72380	336.125612	0.2776700000000003	positive	mcescaf	pluskal_nencka_mce_5000_G11_id
YNDWRAXFHXWLQR-UHFFFAOYSA-N	YNDWRAXFHXWLQR	Cc1nc(N2CC3CN(C(=O)C4CC(=O)N(C5CCOCC5)C4)CC3C2)ncc1	Cc1nc(N2CC3CN(C(=O)C4CC(=O)N(C5CCOCC5)C4)CC3C2)ncc1	2415555-69-8	2415555-69-8;4-[2-(4-Methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one;4-[5-(4-methylpyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one;AKOS040722117;Row60306	399.22704	0.2718000000000018	positive	mcescaf	pluskal_nencka_mce_5000_G12_id
WIGBQCCYVDBLGJ-UHFFFAOYSA-N	WIGBQCCYVDBLGJ	COc1nc(CNC(=O)Cn2cnc(C)c(C)c2=O)nc(N(C)C)n1	COc1nc(CNC(=O)Cn2cnc(C)c(C)c2=O)nc(N(C)C)n1	2034276-92-9	2034276-92-9;2-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)-N-{[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl}acetamide;2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)-N-((4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl)methyl)acetamide;AKOS032456805;F6438-3194;N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide;Row63343	347.170588	-0.6711199999999982	positive	mcescaf	pluskal_nencka_mce_5000_G12_id
FWFMOIMHEGYJCC-UHFFFAOYSA-N	FWFMOIMHEGYJCC	CC1CCN(C(=O)C2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1	CC1CCN(C(=O)C2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1	N-(4-fluorophenyl)-5-[3-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide	N-(4-fluorophenyl)-5-[3-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide;HMS3500H05;AKOS004980236	459.174039	2.5501700000000005	both	mcescaf	pluskal_nencka_mce_5000_G12_id
APXXWFDGQUERSR-UHFFFAOYSA-N	APXXWFDGQUERSR	COC(=O)c1c(NC2CCCCC2)c2c([nH]c1=O)c(Cl)ccc2	COC(=O)c1c(NC2CCCCC2)c2c([nH]c1=O)c(Cl)ccc2	METHYL 8-CHLORO-4-(CYCLOHEXYLAMINO)-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXYLATE	METHYL 8-CHLORO-4-(CYCLOHEXYLAMINO)-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXYLATE;AKOS021825343;BRD-K67302300-001-01-0	334.10842	3.748850000000002	both	mcescaf	pluskal_nencka_mce_5000_G12_id
YWDFVENYWUKPNO-UHFFFAOYSA-N	YWDFVENYWUKPNO	CCCC(CCC)C(=O)Nc1c2CCCc2nc2c1CCCC2	CCCC(CCC)C(=O)Nc1c2CCCc2nc2c1CCCC2	N-{1H,2H,3H,5H,6H,7H,8H-CYCLOPENTA[B]QUINOLIN-9-YL}-2-PROPYLPENTANAMIDE	N-{1H,2H,3H,5H,6H,7H,8H-CYCLOPENTA[B]QUINOLIN-9-YL}-2-PROPYLPENTANAMIDE;Oprea1_244430;Oprea1_501151;CBDivE_009539;HMS1614I17;MFCD00394926;AKOS001652695;N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-propylpentanamide;EU-0012987;SR-01000501867;SR-01000501867-1;Row129790	314.235814	4.004550000000003	both	mcescaf	pluskal_nencka_mce_5000_G12_id
MKYYHEHSCPKMTH-UHFFFAOYSA-N	MKYYHEHSCPKMTH	CCOc1c(Cl)cc(-c2nn3ccnc(SCC#N)c3c2)cc1	CCOc1c(Cl)cc(-c2nn3ccnc(SCC#N)c3c2)cc1	1105240-44-5	1105240-44-5;{[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]thio}acetonitrile;2-{[2-(3-CHLORO-4-ETHOXYPHENYL)PYRAZOLO[1,5-A]PYRAZIN-4-YL]SULFANYL}ACETONITRILE;2-((2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl)thio)acetonitrile;2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile;STL082241;AKOS004961809;BS-11132;F3382-7701;{[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetonitrile;Row80387	344.04986	2.899430000000001	positive	mcescaf	pluskal_nencka_mce_5000_G12_id
UAIUNKRWKOVEES-UHFFFAOYSA-N	UAIUNKRWKOVEES	Cc1c(N)c(C)cc(-c2cc(C)c(N)c(C)c2)c1	Cc1c(N)c(C)cc(-c2cc(C)c(N)c(C)c2)c1	54827-17-7	"54827-17-7;3,3',5,5'-TETRAMETHYLBENZIDINE;3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine;bm blue;TMB;tmb substrate;3,5,3',5'-Tetramethylbenzidine;3,3',5,5'-tetramethyl benzidine;Sure Blue TMB;MFCD00007748;3,3',5,5'-tetramethylbiphenyl-4,4'-diamine;4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;TMBZ;3B3T5CB8EO;3,3',5,5'-tetramethylbenzidine (tmb);4,4'-Bi-2,6-xylidine;3,3',5,5'-Tetramethyl(1,1'-biphenyl)-4,4'-diamine;3,3',5,5'-Tetramethyl-(1,1'-biphenyl)-4,4'-diamine;(1,1'-Biphenyl)-4,4'-diamine, 3,3',5,5'-tetramethyl-;[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-;DTXSID5026120;4,4'-Diamino-3,3',5,5'-tetramethylbiphenyl;DTXCID406120;CCRIS 4727;tmb plus;tmb, soluble;tmb-e;tmb/h;tmb/m;3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate;TMB Blotting Plus;CAS-54827-17-7;3,3',5,5'-Tetramethylbenzidine, free base;HSDB 4331;EINECS 259-364-6;UNII-3B3T5CB8EO;BRN 2808541;tmb+ one-step substrate system;tmb-m;tmb/e;3,3',5',5-tetramethylbenzidine;tmb blue one-step substrate system;3,3',5,5'-Tetramethylbenzidine dihydrochloride dihydrate;COLORBURST BLUE;Sure Blue TMBBM blue;3,3',5,5'-tetramethylbenzidine substrate;POTASSIUM-BLUE MAX;SCHEMBL9669;YSWG199;MLS002302991;BIDD:GT0611;CHEMBL1331128;3,3'5,5'-tetramethylbenzidine;3,3',5,5'-tetramethylbenzidin;3,3',5,5'-tetramethylbenzidine liquid substrate, super slow;3,3,5',5'-Tetramethylbenzidine;HMS3039D06;3,3',5,5',tetramethyl benzidine;3,3',5,5'-tetramethyl-benzidine;BCP29480;Tox21_201500;Tox21_303150;3,3',5,5'-tetramethylbenzidine liquid substrate, slow kinetic form;AKOS015951007;AC-7488;AM62715;NCGC00091075-01;NCGC00091075-02;NCGC00257085-01;NCGC00259051-01;AS-12643;BP-27867;BP-27868;HY-15930;SMR001307307;SY012853;3,3',5,5'-Tetramethylbenzidine, Reagent;DB-021794;3,3',5,5'-Tetramethylbenzidine, >=99%;FT-0614007;T1023;T2573;3,3',5,5'-TETRAMETHYLBENZIDINE [MI];O10897;T-2095;T-2100;T-2101;T-2102;3,3',5,5'-TETRAMETHYLBENZIDINE [HSDB];3,3',5,5'-Tetramethylbenzidine, standard for GC;A830377;3,3',5,5'-Tetramethylbenzidine, >=98% (TLC);Q2259258;1-AMINO-1,2,3,4-TETRAHYDRO-1-NAPHTHOICACID;3,3',5,5'-Tetramethylbenzidine, >=98.0% (NT);(1,1'-Biphenyl)-4,4-diamine, 3,3',5,5'-tetramethyl-;3,3',5,5'-Tetramethyl[1,1'-biphenyl]-4,4'-diamine #;3, 3',5 ,5'-tetramethylbenzidine liquid substrate, supersensitive;3,3',5,5'-Tetramethylbenzidine, tablet, 1 mg substrate per tablet;BM Blue POD Substrate, soluble, 3,3'-5,5'-Tetramethylbenzidine (TMB);3,3 inverted exclamation mark ,5,5 inverted exclamation mark -Tetramethylbenzidine;""BM blue;3,3 inverted exclamation marka,5,5 inverted exclamation marka-Tetramethylbenzidine"";""3,3 OE,5,5 OE-Tetramethylbenzidine pound>>BM blue; Sure Blue TMB; TMB Blotting Plus; TMB substrate pound>>TMB"";207738-08-7;TMB (dihydrochloride x.hydrate);3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine hydrochloride hydrate(1:2:x);3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine hydrochloride hydrate;DS-19893;4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline hydrate hydrochloride;3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine dihydrochloride xhydrate;3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diaminehydrochloridehydrate(1:2:x)"	240.162649	2.3916	positive	mcescaf	pluskal_nencka_mce_5000_G12_id
XDVITBWJKSORBJ-UHFFFAOYSA-N	XDVITBWJKSORBJ	CCOc1cc(OCc2ccc(OC)cc2)ncc1Br	CCOc1cc(OCc2ccc(OC)cc2)ncc1Br	5-bromo-4-ethoxy-2-((4-methoxybenzyl)oxy)pyridine	5-bromo-4-ethoxy-2-((4-methoxybenzyl)oxy)pyridine;1627857-11-7;5-bromo-4-ethoxy-2-[(4-methoxyphenyl)methoxy]pyridine;SCHEMBL16055673;XDVITBWJKSORBJ-UHFFFAOYSA-N;CS-0067747;D73512;A1-08955	337.031355	2.38846	missing	mcescaf	pluskal_nencka_mce_5000_G12_id
YCDIEINJGZSCNU-UHFFFAOYSA-N	YCDIEINJGZSCNU	COc1ccc(-c2cn3c(C)c(C(=O)N4CCc5ccccc54)sc3n2)cc1	COc1ccc(-c2cn3c(C)c(C(=O)N4CCc5ccccc54)sc3n2)cc1	1-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]-2,3-dihydro-1H-indole	1-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carbonyl]-2,3-dihydro-1H-indole;852134-62-4;indolin-1-yl(6-(4-methoxyphenyl)-3-methylimidazo[2,1-b]thiazol-2-yl)methanone;ChemDiv3_009800;HMS1500N10;AKOS001833767;IDI1_027710;2,3-dihydroindol-1-yl-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methanone;F0650-0246;Row100973	389.119798	2.981340000000001	positive	mcescaf	pluskal_nencka_mce_5000_G13_id
ZMFODHOIRRPETD-SHARSMKWSA-N	ZMFODHOIRRPETD	COc1cc(OC)c(C2C=C(C)C3CC2C3(C)C)c(OC)c1	COc1cc(OC)c(C2C=C(C)[C@H]3CC2C3(C)C)c(OC)c1	Row105189	Row105189	302.188195	2.9762600000000017	missing	mcescaf	pluskal_nencka_mce_5000_G13_id
XILXEHSPXGCETJ-UHFFFAOYSA-N	XILXEHSPXGCETJ	CCCc1nc2c(c(SC3CCCC3)n1)c(=O)n(C)c(=O)n2C	CCCc1nc2c(c(SC3CCCC3)n1)c(=O)n(C)c(=O)n2C	5-(cyclopentylthio)-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione	5-(cyclopentylthio)-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione;863002-41-9;SMR000017970;MLS000102231;CHEMBL1389537;HMS2244I22;AKOS024592702;5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione;SR-01000007953;SR-01000007953-1;F0654-0269;Row89143	334.146347	3.223040000000002	positive	mcescaf	pluskal_nencka_mce_5000_G13_id
SONJWXZVJLHTOW-UHFFFAOYSA-N	SONJWXZVJLHTOW	CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3nc4c(cc(C)cc4)[nH]3)c2)CC1	CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3nc4c(cc(C)cc4)[nH]3)c2)CC1	1-(DIETHYLSULFAMOYL)-N-{3-[2-(5-METHYL-1H-1,3-BENZODIAZOL-2-YL)ETHYL]PHENYL}PIPERIDINE-4-CARBOXAMIDE	1-(DIETHYLSULFAMOYL)-N-{3-[2-(5-METHYL-1H-1,3-BENZODIAZOL-2-YL)ETHYL]PHENYL}PIPERIDINE-4-CARBOXAMIDE;HMS3498K07;AKOS001970182	497.246061	2.920460000000001	both	mcescaf	pluskal_nencka_mce_5000_G13_id
ZFJOLIKZNBKBDZ-UHFFFAOYSA-N	ZFJOLIKZNBKBDZ	O=C(NCC1CCCN(c2nccs2)C1)c1ccc(-c2cccs2)cc1	O=C(NCC1CCCN(c2nccs2)C1)c1ccc(-c2cccs2)cc1	1798524-87-4	1798524-87-4;N-((1-(thiazol-2-yl)piperidin-3-yl)methyl)-4-(thiophen-2-yl)benzamide;N-{[1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl}-4-(thiophen-2-yl)benzamide;AKOS024567108;F6446-1269;N-[[1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-4-thiophen-2-ylbenzamide;Row77032	383.112604	3.7026600000000025	positive	mcescaf	pluskal_nencka_mce_5000_G13_id
GZKRXMUJZPMPCY-UHFFFAOYSA-N	GZKRXMUJZPMPCY	O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1	O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1	3-{[3-(3-fluoroanilino)-3-oxopropyl]sulfanyl}-N-(3-fluorophenyl)propanamide	3-{[3-(3-fluoroanilino)-3-oxopropyl]sulfanyl}-N-(3-fluorophenyl)propanamide;AK-968/41925634;STK437580;3-[3-(3-fluoroanilino)-3-oxopropyl]sulfanyl-N-(3-fluorophenyl)propanamide;AKOS003309190;SR-01000255467;3,3'-sulfanediylbis[N-(3-fluorophenyl)propanamide];SR-01000255467-1;N-(3-FLUOROPHENYL)-3-({2-[(3-FLUOROPHENYL)CARBAMOYL]ETHYL}SULFANYL)PROPANAMIDE;Row162956	364.105705	3.2941800000000017	both	mcescaf	pluskal_nencka_mce_5000_G13_id
UYOBBROJWHWRPO-UHFFFAOYSA-N	UYOBBROJWHWRPO	O=S(=O)(c1ccc(-c2cc(Cl)c(Cl)cc2)cc1)N1C2CCC1c1cncnc1C2	O=S(=O)(c1ccc(-c2cc(Cl)c(Cl)cc2)cc1)N1C2CCC1c1cncnc1C2	2058731-21-6	2058731-21-6;(5R,8S)-10-((3',4'-dichloro-[1,1'-biphenyl]-4-yl)sulfonyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine;12-({3',4'-dichloro-[1,1'-biphenyl]-4-yl}sulfonyl)-4,6,12-triazatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene;12-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;AKOS025316445;F6471-2475;Row98821	445.041853	4.303450000000004	positive	mcescaf	pluskal_nencka_mce_5000_G13_id
BGIXFRSJHZPBCH-UHFFFAOYSA-N	BGIXFRSJHZPBCH	CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1	CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1	1795413-65-8	1795413-65-8;1-(2-chlorophenyl)-N-(3-(furan-2-yl)-2-hydroxy-2-methylpropyl)methanesulfonamide;1-(2-chlorophenyl)-N-{2-[(furan-2-yl)methyl]-2-hydroxypropyl}methanesulfonamide;1-(2-chlorophenyl)-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]methanesulfonamide;AKOS024537057;F6194-0289;Row73081	343.064507	2.23668	negative	mcescaf	pluskal_nencka_mce_5000_G13_id
NJRQKJWPQGKBNB-UHFFFAOYSA-N	NJRQKJWPQGKBNB	Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1	Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1	1705721-46-5	1705721-46-5;N-(2-(imidazo[2,1-b]thiazol-6-yl)phenyl)-1-(m-tolyl)methanesulfonamide;N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-1-(3-methylphenyl)methanesulfonamide;N-(2-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1-(3-methylphenyl)methanesulfonamide;AKOS025099271;F6469-0111;Row99119	383.076219	3.228860000000002	both	mcescaf	pluskal_nencka_mce_5000_G14_id
FBFVQRUWIGDBGP-UHFFFAOYSA-N	FBFVQRUWIGDBGP	COc1ccc(S(=O)(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1	COc1ccc(S(=O)(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1	1797631-53-8	1797631-53-8;1-(cyclopropanesulfonyl)-3-(4-methoxybenzenesulfonyl)azetidine;1-(cyclopropylsulfonyl)-3-((4-methoxyphenyl)sulfonyl)azetidine;AKOS024564528;F6442-0922;1-cyclopropylsulfonyl-3-(4-methoxyphenyl)sulfonylazetidine;Row66994	331.054815	0.0748800000000005	positive	mcescaf	pluskal_nencka_mce_5000_G14_id
TXMAKHSSNLZABB-UHFFFAOYSA-N	TXMAKHSSNLZABB	Cc1noc(-c2c(NC(=O)c3cc(Cl)ccc3)scc2)n1	Cc1noc(-c2c(NC(=O)c3cc(Cl)ccc3)scc2)n1	3-chloro-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]benzamide	3-chloro-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]benzamide;2034473-12-4;3-chloro-N-(3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl)benzamide;AKOS024569822;F6467-0099;Row73751	319.018225	3.142170000000001	missing	mcescaf	pluskal_nencka_mce_5000_G14_id
LMHIYOXZKWKNFI-UHFFFAOYSA-N	LMHIYOXZKWKNFI	CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1	CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1	ETHYL 4-{[4-(2,3-DIHYDRO-1H-IMIDAZO[1,2-A][1,3]BENZIMIDAZOL-1-YLCARBONYL)PIPERIDINO]SULFONYL}-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE	ETHYL 4-{[4-(2,3-DIHYDRO-1H-IMIDAZO[1,2-A][1,3]BENZIMIDAZOL-1-YLCARBONYL)PIPERIDINO]SULFONYL}-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE;HMS3503N19;AKOS001990258;CCG-178980	499.18894	1.5242699999999998	both	mcescaf	pluskal_nencka_mce_5000_G14_id
CVIJQJPPTPLPLT-UHFFFAOYSA-N	CVIJQJPPTPLPLT	COc1cc(-c2nn(C)c(C(=O)NCc3cc(-c4cccs4)cnc3)c2)c(OC)cc1	COc1cc(-c2nn(C)c(C(=O)NCc3cc(-c4cccs4)cnc3)c2)c(OC)cc1	2034485-40-8	2034485-40-8;3-(2,5-dimethoxyphenyl)-1-methyl-N-((5-(thiophen-2-yl)pyridin-3-yl)methyl)-1H-pyrazole-5-carboxamide;3-(2,5-dimethoxyphenyl)-1-methyl-N-{[5-(thiophen-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide;5-(2,5-dimethoxyphenyl)-2-methyl-N-[(5-thiophen-2-ylpyridin-3-yl)methyl]pyrazole-3-carboxamide;AKOS025324518;F6515-4397;Row80317	434.141262	2.3635200000000003	both	mcescaf	pluskal_nencka_mce_5000_G14_id
ZMXBVCDCTFBQHG-UHFFFAOYSA-N	ZMXBVCDCTFBQHG	CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1	CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1	AO-476/43417159	AO-476/43417159;Row205104	364.091534	3.598460000000002	both	mcescaf	pluskal_nencka_mce_5000_G14_id
WEJROKDLTOHUAR-UHFFFAOYSA-N	WEJROKDLTOHUAR	O=S(=O)(NCc1ccc(-c2cocc2)o1)c1ccccc1Cl	O=S(=O)(NCc1ccc(-c2cocc2)o1)c1ccccc1Cl	N-({[2,3'-bifuran]-5-yl}methyl)-2-chlorobenzene-1-sulfonamide	N-({[2,3'-bifuran]-5-yl}methyl)-2-chlorobenzene-1-sulfonamide;2097890-15-6;AKOS032459397;F6516-1824;N-([2,3'-Bifuran]-5-ylmethyl)-2-chlorobenzenesulfonamide;2-chloro-N-[[5-(furan-3-yl)furan-2-yl]methyl]benzenesulfonamide;Row77266	337.017557	3.128760000000001	missing	mcescaf	pluskal_nencka_mce_5000_G14_id
SRAIFTUXGQYPDE-UHFFFAOYSA-N	SRAIFTUXGQYPDE	Clc1ccccc1Cn1cc(I)cn1	Clc1ccccc1Cn1cc(I)cn1	957265-68-8	957265-68-8;1-(2-chlorobenzyl)-4-iodo-1H-pyrazole;1H-Pyrazole, 1-[(2-chlorophenyl)methyl]-4-iodo-;1-[(2-chlorophenyl)methyl]-4-iodopyrazole;AKOS013752396;AG-664/43371754;A1-05825;Row120467	317.942074	3.134690000000001	positive	mcescaf	pluskal_nencka_mce_5000_G14_id
YIWUDSNRWOSEJL-UHFFFAOYSA-N	YIWUDSNRWOSEJL	COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(n2nccn2)C1	COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(n2nccn2)C1	2176202-00-7	2176202-00-7;4-methoxy-1-phenyl-5-[3-(2H-1,2,3-triazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one;5-(3-(2H-1,2,3-triazol-2-yl)pyrrolidine-1-carbonyl)-4-methoxy-1-phenylpyridin-2(1H)-one;AKOS032728024;F6515-3524;4-methoxy-1-phenyl-5-[3-(triazol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-one;Row64601	365.148789	1.7175599999999998	positive	mcescaf	pluskal_nencka_mce_5000_G15_id
QTOQNLZQVABWHF-AFUMVMLFSA-N	QTOQNLZQVABWHF	Cc1cc2nc(C)c(C(=O)NN=Cc3cn(-c4ccccc4)nc3-c3cccs3)n2cc1	Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1	2,7-dimethyl-N'-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]methylene}imidazo[1,2-a]pyridine-3-carbohydrazide	2,7-dimethyl-N'-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]methylene}imidazo[1,2-a]pyridine-3-carbohydrazide;AO-476/40829154;CHEMBL3394175;2,7-dimethyl-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]imidazo[1,2-a]pyridine-3-carboxamide;Row203692	440.14193	3.6261600000000014	both	mcescaf	pluskal_nencka_mce_5000_G15_id
QXQCUMLJMJMYMO-UHFFFAOYSA-N	QXQCUMLJMJMYMO	CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2	CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2	1021265-83-7	1021265-83-7;4-(4-(benzyloxy)phenyl)-6-(3-isopropoxypropyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione;4-[4-(benzyloxy)phenyl]-6-[3-(propan-2-yloxy)propyl]-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione;AKOS008116079;F2711-0810;Z359419552;4-(4-phenylmethoxyphenyl)-6-(3-propan-2-yloxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione;Row92367	435.215806	2.9590700000000005	both	mcescaf	pluskal_nencka_mce_5000_G15_id
DSQUXLMWKPSDQC-UHFFFAOYSA-N	DSQUXLMWKPSDQC	O=C1NC(=O)c2c1ccc(N1C(=O)c3c(cc(Oc4ccc(Br)cc4)cc3)C1=O)c2	O=C1NC(=O)c2c1ccc(N1C(=O)c3c(cc(Oc4ccc(Br)cc4)cc3)C1=O)c2	5-(4-bromophenoxy)-2,5'-bis[1H-isoindole-1,3(2H)-dione]	5-(4-bromophenoxy)-2,5'-bis[1H-isoindole-1,3(2H)-dione];5-(4-bromophenoxy)-2-(1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;433262-06-7;5-(4-bromophenoxy)-1'H-2,5'-biisoindole-1,1',3,3'(2'H)-tetrone;Oprea1_667440;AK-918/41007270;STL354479;AKOS003647405;Row146024	461.985134	2.4013300000000006	missing	mcescaf	pluskal_nencka_mce_5000_G15_id
FXWWSULLAHCKMC-UHFFFAOYSA-N	FXWWSULLAHCKMC	Cc1cc(-c2nn3c(CN4CCOCC4)nnc3s2)no1	Cc1cc(-c2nn3c(CN4CCOCC4)nnc3s2)no1	STK824639	STK824639;AKOS005635410;6-(5-methyl-1,2-oxazol-3-yl)-3-(morpholin-4-ylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;AO-365/43463031;6-(5-methyl-3-isoxazolyl)-3-(4-morpholinylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;6-(5-methylisoxazol-3-yl)-3-(morpholin-4-ylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row201194	306.089895	0.2777699999999996	positive	mcescaf	pluskal_nencka_mce_5000_G15_id
ZPCDZWMTZWCVBI-HZHRSRAPSA-N	ZPCDZWMTZWCVBI	C(=NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1c[nH]c2ccccc12	C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1c[nH]c2ccccc12	3-[(E)-{2-[2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazinylidene}methyl]-1H-indole	3-[(E)-{2-[2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazinylidene}methyl]-1H-indole;STK029242;AKOS005380942;AM-900/15050042;1H-indole-3-carbaldehyde (2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazone;1-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-2-[(E)-indol-3-ylidenemethyl]hydrazine;N-[(E)-1H-indol-3-ylmethylideneamino]-2,6-dipyrrolidin-1-ylpyrimidin-4-amine;Row165442	375.217144	1.97934	both	mcescaf	pluskal_nencka_mce_5000_G15_id
MBFLDHDAMVRQOW-UHFFFAOYSA-N	MBFLDHDAMVRQOW	Cc1nc(N2CCCC(C(=O)NC3CCCC3)C2)c2c(C)c(C)oc2n1	Cc1nc(N2CCCC(C(=O)NC3CCCC3)C2)c2c(C)c(C)oc2n1	N-CYCLOPENTYL-1-{2,5,6-TRIMETHYLFURO[2,3-D]PYRIMIDIN-4-YL}PIPERIDINE-3-CARBOXAMIDE	N-CYCLOPENTYL-1-{2,5,6-TRIMETHYLFURO[2,3-D]PYRIMIDIN-4-YL}PIPERIDINE-3-CARBOXAMIDE;HMS3483L18;AKOS001953991;AKOS021878864	356.221226	2.4501	both	mcescaf	pluskal_nencka_mce_5000_G15_id
CIJZYCHAYKDQBN-UHFFFAOYSA-N	CIJZYCHAYKDQBN	CC1Cc2c(ccc(-c3cc(CC(=O)NC4CCCC4)no3)c2)O1	CC1Cc2c(ccc(-c3cc(CC(=O)NC4CCCC4)no3)c2)O1	1211663-60-3	1211663-60-3;N-cyclopentyl-2-[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]acetamide;N-cyclopentyl-2-(5-(2-methyl-2,3-dihydrobenzofuran-5-yl)isoxazol-3-yl)acetamide;AKOS024487529;VU0627860-1;F5001-3041;Row69758	326.163043	2.31445	positive	mcescaf	pluskal_nencka_mce_5000_G15_id
IMDGPAINJDCOLT-UHFFFAOYSA-N	IMDGPAINJDCOLT	CCOC(=O)N1CCc2c(C1)sc1c2c(=O)n(N)c(=S)[nH]1	CCOC(=O)N1CCc2c(C1)sc1c2c(=O)n(N)c(=S)[nH]1	ethyl 3-amino-4-oxo-2-thioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate	ethyl 3-amino-4-oxo-2-thioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate;Oprea1_202750;AP-214/15618001;ethyl 4-amino-3-oxo-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate;Row210913	326.050732	1.7110399999999997	negative	mcescaf	pluskal_nencka_mce_5000_G16_id
ZYQISOWAQURPNA-UHFFFAOYSA-N	ZYQISOWAQURPNA	COCCCNC(=O)CCc1cn(C)nc1-c1ccc(F)cc1	COCCCNC(=O)CCc1cn(C)nc1-c1ccc(F)cc1	3-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-(3-methoxypropyl)propanamide	3-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-(3-methoxypropyl)propanamide;AKOS021865582	319.169605	1.87677	positive	mcescaf	pluskal_nencka_mce_5000_G16_id
INLATFIQBAKXLI-UHFFFAOYSA-N	INLATFIQBAKXLI	Cc1ccc(N2C(=O)c3c(cc4c(Br)cccc4c3)C2=O)cc1	Cc1ccc(N2C(=O)c3c(cc4c(Br)cccc4c3)C2=O)cc1	5-Bromo-2-p-tolyl-benzo[f]isoindole-1,3-dione	5-Bromo-2-p-tolyl-benzo[f]isoindole-1,3-dione;Oprea1_122272;Oprea1_461232;5-bromo-2-(4-methylphenyl)benzo[f]isoindole-1,3-dione;AKOS000746207;EU-0001587;AG-690/11095026;5-bromo-2-(4-methylphenyl)-1H-benzo[f]isoindole-1,3(2H)-dione;5-BROMO-2-(4-METHYLPHENYL)-1H,2H,3H-BENZO[F]ISOINDOLE-1,3-DIONE;Row124245	365.005141	3.7381600000000015	missing	mcescaf	pluskal_nencka_mce_5000_G16_id
XPRSWKLSXZADNY-UHFFFAOYSA-N	XPRSWKLSXZADNY	Cc1c(NC(=O)N2CCC(CC(=O)N3CCCC3)CC2)cc(Cl)cc1	Cc1c(NC(=O)N2CCC(CC(=O)N3CCCC3)CC2)cc(Cl)cc1	N-(5-CHLORO-2-METHYLPHENYL)-4-[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]PIPERIDINE-1-CARBOXAMIDE	N-(5-CHLORO-2-METHYLPHENYL)-4-[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]PIPERIDINE-1-CARBOXAMIDE;AKOS021902162	363.171355	3.469500000000002	both	mcescaf	pluskal_nencka_mce_5000_G16_id
OLEKFSLNGLGQPC-UHFFFAOYSA-N	OLEKFSLNGLGQPC	c1ccc2sc(N3N=NC4CCCCCC43N3CCOCC3)nc2c1	c1ccc2sc(N3N=NC4CCCCCC43N3CCOCC3)nc2c1	Oprea1_493713	Oprea1_493713;4-[3-(1,3-benzothiazol-2-yl)-4,5,6,7,8,8a-hexahydrocyclohepta[d]triazol-3a-yl]morpholine;1-(1,3-benzothiazol-2-yl)-8a-(4-morpholinyl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d][1,2,3]triazole;Row119248	357.162331	3.0356700000000005	missing	mcescaf	pluskal_nencka_mce_5000_G16_id
JKEQQFAWABXNFV-UHFFFAOYSA-N	JKEQQFAWABXNFV	FC(F)(F)c1cc(Cl)c2cc(Br)ccc2n1	FC(F)(F)c1cc(Cl)c2cc(Br)ccc2n1	6-bromo-4-chloro-2-(trifluoromethyl)quinoline	6-bromo-4-chloro-2-(trifluoromethyl)quinoline;1701-28-6;6-BROMO-4-CHLORO-2-(TRIFLUOROMETHYL)-QUINOLINE;MFCD00153073;Quinoline, 6-bromo-4-chloro-2-(trifluoromethyl)-;SCHEMBL5558246;DTXSID30381076;JKEQQFAWABXNFV-UHFFFAOYSA-N;AKOS009157930;AC-7391;PS-7085;SB72603;SY005998;CS-0131687;FT-0620986;EN300-7387824;A811171;2-(2-METHYL-1,3-THIAZOL-4-YL)BENZOICACID	308.916774	4.186370000000001	missing	mcescaf	pluskal_nencka_mce_5000_G16_id
WNYRDDQJNCCSMI-UHFFFAOYSA-N	WNYRDDQJNCCSMI	COC(=O)c1ccc(Nc2c3c(=O)n(C)c(=O)n(C)c3ncc2)cc1	COC(=O)c1ccc(Nc2c3c(=O)n(C)c(=O)n(C)c3ncc2)cc1	946203-56-1	946203-56-1;methyl 4-((1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)amino)benzoate;AKOS024649470;F2455-0583;methyl 4-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)amino]benzoate;Row84311	340.117155	1.7178299999999995	positive	mcescaf	pluskal_nencka_mce_5000_G16_id
LHAOQTPGTBGTIG-UHFFFAOYSA-N	LHAOQTPGTBGTIG	COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1c(Cl)c(Cl)ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1c(Cl)c(Cl)ccc1	4-(2,3-Dichlorophenyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid	4-(2,3-Dichlorophenyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;123853-39-4;105580-45-8;H-152/81;4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic Acid;4-(2,3-DICHLORO-PHENYL)-2,6-DIMETHYL-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID MONOMETHYL ESTER;3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-methyl ester;MFCD06654363;446669RI9H;UNII-446669RI9H;Desethyl Felodipine;C16H15Cl2NO4;SCHEMBL820019;DTXSID30383176;LHAOQTPGTBGTIG-UHFFFAOYSA-N;AMY23255;BCP09129;AKOS015901816;CS-W009229;AC-27027;DS-14947;SY028070;FT-0696469;F19511;A890642;A898881;Q27258714;2,6-dimethyl-3-carbomethoxy-4-(2,3-dichlorophenyl)-5-carboxy-1,4-dihydropyridine;1,4-dihydro-2,6-dimethyl-5-methoxycarbonyl-4-(2,3-dichlorophenyl)pyridine-3-carboxylic acid;4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester;4-(2,3-Dichlorophenyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylicacid	355.037813	3.431090000000001	negative	mcescaf	pluskal_nencka_mce_5000_G16_id
QLVOERHRMRNQQN-UHFFFAOYSA-N	QLVOERHRMRNQQN	Cc1cc(NC(=O)COc2cc(C(C)(C)C)nn2-c2nc(C)cc(C)n2)ccc1	Cc1cc(NC(=O)COc2cc(C(C)(C)C)nn2-c2nc(C)cc(C)n2)ccc1	1020453-62-6	1020453-62-6;2-{[3-tert-butyl-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-yl]oxy}-N-(3-methylphenyl)acetamide;AKOS024493700;CCG-346611;VU0632643-1;SR-01000920462;SR-01000920462-1;F5056-0407;2-((3-(tert-butyl)-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-yl)oxy)-N-(m-tolyl)acetamide;Row80894	393.216475	2.650690000000001	positive	mcescaf	pluskal_nencka_mce_5000_G17_id
XZECTQVYSKGNEA-VXGBXAGGSA-N	XZECTQVYSKGNEA	NC1CCCCC1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	860994-58-7	860994-58-7;N-[(1R,2R)-2-Aminocyclohexyl]-N'-[3,5-bis(trifluoromethyl)phenyl]thiourea;1-((1R,2R)-2-aminocyclohexyl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea;N-[(1R2R)-2-Aminocyclohexyl]-N'-[35-bis(trifluoromethyl)phenyl]thiourea;N-[(1R,2R)-2-Aminocyclohexyl]-N'-[3,5-bis(trifluoromethyl)phenyl]thiourea, 98%, (99% ee);SCHEMBL3891762;MFCD30541720;AKOS030529003;CS-16163;CS-0091900;D75264	385.104738	3.790470000000002	both	mcescaf	pluskal_nencka_mce_5000_G17_id
HWCFNAAYDFUGQA-UHFFFAOYSA-N	HWCFNAAYDFUGQA	COc1cccc(C(C2C(=O)N(c3ccccc3)N=C2C)C2C(=O)N(c3ccccc3)N=C2C)c1OC	COc1cccc(C(C2C(=O)N(c3ccccc3)N=C2C)C2C(=O)N(c3ccccc3)N=C2C)c1OC	4-[(2,3-dimethoxyphenyl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one	4-[(2,3-dimethoxyphenyl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one;AE-848/34540002;4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one;Row109121	496.211055	3.124450000000002	both	mcescaf	pluskal_nencka_mce_5000_G17_id
YQIGEJHOYBUSLR-UHFFFAOYSA-N	YQIGEJHOYBUSLR	c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1	c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1	64019-57-4	64019-57-4;Tris(2-benzimidazolylmethyl)amine;tris((1H-benzo[d]imidazol-2-yl)methyl)amine;(BimH)3;TCMDC-124132;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;GNF-Pf-197;Tris[2-benzimidazolylmethyl]amine;MFCD00075516;tris(benzimidazol-2-ylmethyl)amine;C24H21N7;TRIS(2-BENZIMIDAZOLYLMETHYL)AMINE);N,N-Bis(1H-benzimidazol-2-ylmethyl)-1H-benzimidazole-2-methanamine;YSWG379;SCHEMBL370724;CHEMBL580978;tris(2-benzimidazylmethyl)amine;DTXSID80347622;YQIGEJHOYBUSLR-UHFFFAOYSA-N;tris[(2-benzimidazolyl)methyl]amine;AKOS016003180;SS-4794;Tris(2-benzimidazolylmethyl)amine, 97%;BP-21004;SY052470;tris(1H-1,3-benzodiazol-2-ylmethyl)amine;CS-0086870;T3170;T72759;N,N,N-Tris(1H-benzimidazol-2-ylmethyl)amine #;1-(1H-Benzimidazol-2-yl)-N,N-bis[(1H-benzimidazol-2-yl)methyl]methanamine	407.185844	3.0685100000000007	both	mcescaf	pluskal_nencka_mce_5000_G17_id
VWUZNNATQKLPKJ-UHFFFAOYSA-N	VWUZNNATQKLPKJ	CN(C)c1cccc(-c2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1	CN(C)c1cccc(-c2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1	4-{5-[3-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl}-1-phenylpyrrolidin-2-one	4-{5-[3-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl}-1-phenylpyrrolidin-2-one;4-(5-(3-(Dimethylamino)phenyl)-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolidin-2-one;1170795-01-3;4-[5-[3-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]-1-phenylpyrrolidin-2-one;STL135753;AKOS005745615;CS-0366381	348.158626	2.1271500000000003	positive	mcescaf	pluskal_nencka_mce_5000_G17_id
UGYOXHGXLHLSCT-UHFFFAOYSA-N	UGYOXHGXLHLSCT	COC(=O)c1cc(N)nc(Cl)c1I	COC(=O)c1cc(N)nc(Cl)c1I	Methyl 6-amino-2-chloro-3-iodoisonicotinate	Methyl 6-amino-2-chloro-3-iodoisonicotinate;1555848-65-1;methyl 6-amino-2-chloro-3-iodopyridine-4-carboxylate;starbld0037338;SCHEMBL16761250;AS-0711;CS-0130969;E81531	311.916253	1.2730800000000002	positive	mcescaf	pluskal_nencka_mce_5000_G17_id
VVJVMUUCGDSHBT-FGZHOGPDSA-N	VVJVMUUCGDSHBT	NC(c1cccc2ccccc12)C(N)c1cccc2ccccc12	N[C@H](c1cccc2ccccc12)[C@H](N)c1cccc2ccccc12	(1R,2R)-1,2-Di(naphthalen-1-yl)ethane-1,2-diamine	(1R,2R)-1,2-Di(naphthalen-1-yl)ethane-1,2-diamine;677723-24-9;(1R,2R)-1,2-BIS(NAPHTHALEN-1-YL)ETHANE-1,2-DIAMINE;SCHEMBL24017144;CS-0134880;E81666;Rel-(1R,2R)-1,2-di(naphthalen-1-yl)ethane-1,2-diamine;220665-75-8	312.162649	3.7265400000000017	positive	mcescaf	pluskal_nencka_mce_5000_G17_id
CXZGGGRFTUTDBJ-UHFFFAOYSA-N	CXZGGGRFTUTDBJ	CC(=O)N1CC(F)(F)c2c1cccc2I	CC(=O)N1CC(F)(F)c2c1cccc2I	1-(3,3-Difluoro-4-iodoindolin-1-yl)ethan-1-one	1-(3,3-Difluoro-4-iodoindolin-1-yl)ethan-1-one;2169224-35-3;1-(3,3-difluoro-4-iodoindolin-1-yl)ethanone;1-(3,3-difluoro-4-iodo-2H-indol-1-yl)ethanone;SCHEMBL19704277;CXZGGGRFTUTDBJ-UHFFFAOYSA-N;EX-A4470;AKOS037651235;CS-16210;CS-0093338;D72276	322.961868	2.3141800000000003	missing	mcescaf	pluskal_nencka_mce_5000_G17_id
DRCZOXLLOFSKQW-UHFFFAOYSA-N	DRCZOXLLOFSKQW	CC(C)Sc1ccc(CC(=O)NCc2ccc(-c3ccco3)o2)cc1	CC(C)Sc1ccc(CC(=O)NCc2ccc(-c3ccco3)o2)cc1	2034563-95-4	2034563-95-4;N-([2,2'-bifuran]-5-ylmethyl)-2-(4-(isopropylthio)phenyl)acetamide;N-({[2,2'-bifuran]-5-yl}methyl)-2-[4-(propan-2-ylsulfanyl)phenyl]acetamide;AKOS026702311;F6516-0683;N-[[5-(furan-2-yl)furan-2-yl]methyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide;Row92618	355.124215	4.301550000000003	missing	mcescaf	pluskal_nencka_mce_5000_G18_id
UMYSYIBKGYLCNZ-UHFFFAOYSA-N	UMYSYIBKGYLCNZ	COc1c(OC)cc(C2CC(c3ccccc3F)N3NN=NC3=N2)cc1	COc1c(OC)cc(C2CC(c3ccccc3F)N3NN=NC3=N2)cc1	Row192773	Row192773	355.144453	2.5381600000000004	positive	mcescaf	pluskal_nencka_mce_5000_G18_id
CXPCSGBIJHTBOK-UHFFFAOYSA-N	CXPCSGBIJHTBOK	O=C(COc1ccccc1)Nc1nnc(-c2c(Cl)ccc(Cl)c2)o1	O=C(COc1ccccc1)Nc1nnc(-c2c(Cl)ccc(Cl)c2)o1	891141-54-1	891141-54-1;N-[5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-2-phenoxyacetamide;N-(5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl)-2-phenoxyacetamide;AKOS024656266;AB00678942-01;F2518-0130;Row89378	363.017747	2.837860000000001	both	mcescaf	pluskal_nencka_mce_5000_G18_id
JMVFFJKMJGCLOC-UHFFFAOYSA-N	JMVFFJKMJGCLOC	COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC	COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC	AKOS015972585	AKOS015972585;AN-465/43519109;N-(1H-benzimidazol-2-ylmethyl)(5-bromo-2,3-dimethoxyphenyl)methanamine;Row182765	375.058239	2.16974	both	mcescaf	pluskal_nencka_mce_5000_G18_id
JPCHZFNLLLDOPW-UHFFFAOYSA-N	JPCHZFNLLLDOPW	O=C(C1CCCC1)N(Cc1cnccc1)c1nc2c(cc(F)cc2)s1	O=C(C1CCCC1)N(Cc1cnccc1)c1nc2c(cc(F)cc2)s1	1172267-16-1	1172267-16-1;N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(pyridin-3-yl)methyl]cyclopentanecarboxamide;N-(6-fluorobenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide;F2515-3267;AKOS024655892;N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide;Row77691	355.115461	3.6900600000000026	positive	mcescaf	pluskal_nencka_mce_5000_G18_id
QUNPAHRIVAXNMR-UHFFFAOYSA-N	QUNPAHRIVAXNMR	COc1c(OCCc2ccccc2)ccc(CNn2cnnc2)c1	COc1c(OCCc2ccccc2)ccc(CNn2cnnc2)c1	N-[3-methoxy-4-(2-phenylethoxy)benzyl]-4H-1,2,4-triazol-4-amine	N-[3-methoxy-4-(2-phenylethoxy)benzyl]-4H-1,2,4-triazol-4-amine;STL115283;AKOS002632106;AN-465/43460960;N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1,2,4-triazol-4-amine;N-[3-methoxy-4-(2-phenylethoxy)benzyl]-N-(4H-1,2,4-triazol-4-yl)amine;Row182532	324.158626	1.6176599999999997	both	mcescaf	pluskal_nencka_mce_5000_G18_id
RNHXGEMWDQYPIQ-UHFFFAOYSA-N	RNHXGEMWDQYPIQ	COc1cccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC	COc1cccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC	877649-10-0	877649-10-0;5-(2,3-dimethoxyphenyl)-1,3-dimethyl-5,9-dihydrofuro[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(1H,3H,8H)-trione;STK981359;AKOS005655984;NCGC00295708-01;AB01290011-01;SR-01000021199;SR-01000021199-1;F2528-0025;Z1259334062;5-(2,3-dimethoxyphenyl)-1,3-dimethyl-8,9-dihydrofuro[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(1H,3H,5H)-trione;8-(2,3-dimethoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione;Row79813	385.127385	0.8544299999999998	both	mcescaf	pluskal_nencka_mce_5000_G18_id
LIPAUTUHVBLHND-UHFFFAOYSA-N	LIPAUTUHVBLHND	CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12	CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12	Furazano[3,4-b]1,2,4-triazolo[4,3-d]pyrazine, 5-ethoxycarbonylmethyl-8-ethyl(phenyl)amino-	Furazano[3,4-b]1,2,4-triazolo[4,3-d]pyrazine, 5-ethoxycarbonylmethyl-8-ethyl(phenyl)amino-;LIPAUTUHVBLHND-UHFFFAOYSA-N;ChemDiv1_023331;Oprea1_283550;Oprea1_564851;HMS653E11;AKOS001633322;CCG-108345;SR-01000455284;SR-01000455284-1;Ethyl [5-(ethylanilino)[1,2,5]oxadiazolo[3,4-E][1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate #;ETHYL 2-[5-(ETHYLANILINO)[1,2,5]OXADIAZOLO[3,4-E][1,2,4]TRIAZOLO[4,3-A]PYRAZIN-8-YL]ACETATE;ethyl 2-[8-(N-ethylanilino)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-12-yl]acetate;Row130353	367.139287	0.46554	positive	mcescaf	pluskal_nencka_mce_5000_G18_id
MPSDYEXKRPCXAK-UHFFFAOYSA-N	MPSDYEXKRPCXAK	CC(C)CN(C(=O)c1cc2c(cc1)OCO2)C1CCS(=O)(=O)C1	CC(C)CN(C(=O)c1cc2c(cc1)OCO2)C1CCS(=O)(=O)C1	874788-40-6	874788-40-6;N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-(2-methylpropyl)-2H-1,3-benzodioxole-5-carboxamide;MLS001234805;CHEMBL1725927;HMS3025K12;AKOS024659267;SMR000811017;Z54617914;F2545-0117;N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-isobutylbenzo[d][1,3]dioxole-5-carboxamide;N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide;Row80666	339.114044	0.7210699999999999	positive	mcescaf	pluskal_nencka_mce_5000_G19_id
OHNHTPFJJGKPLR-UHFFFAOYSA-N	OHNHTPFJJGKPLR	COc1ccc(C2c3c([nH]c(=O)s3)SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1	COc1ccc(C2c3c([nH]c(=O)s3)SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1	8-(4-methoxyphenyl)-6-(4-methylphenyl)-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-2,5,7(6H)-trione	8-(4-methoxyphenyl)-6-(4-methylphenyl)-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-2,5,7(6H)-trione;1005096-94-5;8-(4-Methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione;Oprea1_049902;Oprea1_443961;CCG-22986;STK841232;AKOS001670076;AKOS002530263;AKOS016295434;EU-0014748;AF-399/41669436;Row112267	438.070799	3.333950000000001	negative	mcescaf	pluskal_nencka_mce_5000_G19_id
HTHSXFHYEBLUSN-UHFFFAOYSA-N	HTHSXFHYEBLUSN	CC(C)N(C(=O)CSc1nc(=O)n2ccccc2n1)C(C)C	CC(C)N(C(=O)CSc1nc(=O)n2ccccc2n1)C(C)C	896332-82-4	896332-82-4;2-({4-oxo-4H-pyrido[1,2-a][1,3,5]triazin-2-yl}sulfanyl)-N,N-bis(propan-2-yl)acetamide;N,N-diisopropyl-2-((4-oxo-4H-pyrido[1,2-a][1,3,5]triazin-2-yl)thio)acetamide;HMS1656N13;AKOS024658842;2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide;VU0495190-1;F2543-0135;Row67321	320.130697	2.4046700000000003	positive	mcescaf	pluskal_nencka_mce_5000_G19_id
NGAWQBAXOARPNO-UHFFFAOYSA-N	NGAWQBAXOARPNO	COCCN(Cc1cocc1)C(=O)c1cc(C(F)(F)F)ccc1	COCCN(Cc1cocc1)C(=O)c1cc(C(F)(F)F)ccc1	1421483-66-0	1421483-66-0;N-(furan-3-ylmethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide;N-[(furan-3-yl)methyl]-N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide;AKOS024556081;F6415-0137;Row73400	327.108228	3.4230700000000027	missing	mcescaf	pluskal_nencka_mce_5000_G19_id
VGZZHXQOXRHHRX-UHFFFAOYSA-N	VGZZHXQOXRHHRX	Cc1cn2c(=O)c(C(=O)NCc3ccc(F)cc3)cnc2s1	Cc1cn2c(=O)c(C(=O)NCc3ccc(F)cc3)cnc2s1	896336-50-8	896336-50-8;N-(4-fluorobenzyl)-2-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;AKOS024659550;N-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;F2550-0113;Row68832	317.063426	2.655070000000001	positive	mcescaf	pluskal_nencka_mce_5000_G19_id
FKBBELITKNJLTG-UHFFFAOYSA-N	FKBBELITKNJLTG	CCCCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccccc2)cc1	CCCCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccccc2)cc1	AKOS000602169	AKOS000602169;AKOS024304904;1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone;5-(4-pentylphenyl)-1-(phenylacetyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol;Row127242	418.186813	4.793570000000004	missing	mcescaf	pluskal_nencka_mce_5000_G19_id
PNAMYQLWFXYBBK-UHFFFAOYSA-N	PNAMYQLWFXYBBK	COc1cc(C(=O)N(C)C2(C)CCS(=O)(=O)C2)cc(OC)c1	COc1cc(C(=O)N(C)C2(C)CCS(=O)(=O)C2)cc(OC)c1	874651-91-9	874651-91-9;3,5-dimethoxy-N-methyl-N-(3-methyl-1,1-dioxo-1lambda6-thiolan-3-yl)benzamide;AKOS024659356;F2545-0420;Z147580578;3,5-dimethoxy-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide;3,5-dimethoxy-N-methyl-N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)benzamide;Row69194	327.114044	0.3734700000000002	missing	mcescaf	pluskal_nencka_mce_5000_G19_id
OIJXPPMSJSCKMH-UHFFFAOYSA-N	OIJXPPMSJSCKMH	Cc1cc(=O)c(OCC(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)cn1C	Cc1cc(=O)c(OCC(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)cn1C	STL569295	STL569295;AKOS032426555;AO-022/43514659;1,2-dimethyl-5-{2-oxo-2-[4-(1-pyrrolidinylsulfonyl)-1,4-diazepan-1-yl]ethoxy}-4(1H)-pyridinone;1,2-dimethyl-5-{2-oxo-2-[4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepan-1-yl]ethoxy}pyridin-4(1H)-one;Row194968	412.178041	0.330190000000002	both	mcescaf	pluskal_nencka_mce_5000_G19_id
JWQFWLIMJXJGKV-UHFFFAOYSA-N	JWQFWLIMJXJGKV	Cc1cc2nc(SCc3ccccc3F)nc(=O)n2cc1	Cc1cc2nc(SCc3ccccc3F)nc(=O)n2cc1	896334-09-1	896334-09-1;2-((2-fluorobenzyl)thio)-8-methyl-4H-pyrido[1,2-a][1,3,5]triazin-4-one;2-{[(2-fluorophenyl)methyl]sulfanyl}-8-methyl-4H-pyrido[1,2-a][1,3,5]triazin-4-one;AKOS024659053;2-[(2-fluorophenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one;F2543-0592;Row71002	301.068511	3.297570000000002	positive	mcescaf	pluskal_nencka_mce_5000_G20_id
RFMKJTDNDOKCKL-UHFFFAOYSA-N	RFMKJTDNDOKCKL	Cc1c(CNC(=O)Cn2cncn2)sc(-c2ccccc2Cl)n1	Cc1c(CNC(=O)Cn2cncn2)sc(-c2ccccc2Cl)n1	1421442-07-0	1421442-07-0;N-((2-(2-chlorophenyl)-4-methylthiazol-5-yl)methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide;N-{[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide;AKOS024546476;VU0542382-1;F6261-4010;N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(1,2,4-triazol-1-yl)acetamide;Row72763	347.060759	2.19038	both	mcescaf	pluskal_nencka_mce_5000_G20_id
TVKCWHOPVXSDCU-UHFFFAOYSA-N	TVKCWHOPVXSDCU	O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1	O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1	1797350-60-7	1797350-60-7;3-(4-fluorophenyl)-1-(oxane-4-carbonyl)azepane;(3-(4-fluorophenyl)azepan-1-yl)(tetrahydro-2H-pyran-4-yl)methanone;F6464-0176;AKOS024569503;[3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone;Row62093	305.179107	3.2936900000000024	positive	mcescaf	pluskal_nencka_mce_5000_G20_id
AGIHEVHWECDAPY-UHFFFAOYSA-N	AGIHEVHWECDAPY	COC(=O)c1c(NC(=O)CN2CCC(C)CC2)c2c3CC(C)(C)OCc3c(C)nc2s1	COC(=O)c1c(NC(=O)CN2CCC(C)CC2)c2c3CC(C)(C)OCc3c(C)nc2s1	903866-78-4	903866-78-4;Methyl 8,12,12-trimethyl-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate;STK603371;AKOS005539604;AO-022/43453215;methyl 5,8,8-trimethyl-1-{[(4-methyl-1-piperidinyl)acetyl]amino}-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxylate;methyl 5,8,8-trimethyl-1-{[(4-methylpiperidin-1-yl)acetyl]amino}-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxylate;Row192844	445.203527	2.885150000000001	positive	mcescaf	pluskal_nencka_mce_5000_G20_id
SPTAQNKMODKVBM-UHFFFAOYSA-N	SPTAQNKMODKVBM	Cc1cc(Nc2ncnc3c2sc2c3nc(C)cc2C)ccc1	Cc1cc(Nc2ncnc3c2sc2c3nc(C)cc2C)ccc1	AT-156/43461756	AT-156/43461756;N-(6,8-dimethylpyrido[2',3':4,5]thieno[3,2-d]pyrimidin-4-yl)-N-(3-methylphenyl)amine;Row239063	320.109568	3.126170000000002	positive	mcescaf	pluskal_nencka_mce_5000_G20_id
ULTQUFCPWDEOND-TUCQFJRYSA-N	ULTQUFCPWDEOND	CCC12CN3CCC1CC3C(c1c3cc(O)ccc3ncc1)O2	CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1c3cc(O)ccc3ncc1)O2	beta-Isocupreidine	beta-Isocupreidine;253430-48-7;4-[(3R,5S,6S,8S)-3-Ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-ol;CID 15474448;F20639;J-015945	310.168128	2.3091600000000003	both	mcescaf	pluskal_nencka_mce_5000_G20_id
VHHABRMBZPAKFI-ZDUSSCGKSA-N	VHHABRMBZPAKFI	Cc1nc(C2CCCN2S(=O)(=O)Cc2cc(F)ccc2)n[nH]1	Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cc(F)ccc2)n[nH]1	3-{1-[(3-FLUOROPHENYL)METHANESULFONYL]PYRROLIDIN-2-YL}-5-METHYL-4H-1,2,4-TRIAZOLE	3-{1-[(3-FLUOROPHENYL)METHANESULFONYL]PYRROLIDIN-2-YL}-5-METHYL-4H-1,2,4-TRIAZOLE;AKOS025211488	324.105625	1.7549899999999998	both	mcescaf	pluskal_nencka_mce_5000_G20_id
LUNPSAQOUNPLBY-UHFFFAOYSA-N	LUNPSAQOUNPLBY	CN1CCCN(C(=O)c2cn(-c3cc(Cl)ccc3)nn2)CC1	CN1CCCN(C(=O)c2cn(-c3cc(Cl)ccc3)nn2)CC1	1-[1-(3-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl]-4-methyl-1,4-diazepane	1-[1-(3-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl]-4-methyl-1,4-diazepane;1326899-46-0;STL127954;AKOS005730929;F6609-5877;[1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl](4-methyl-1,4-diazepan-1-yl)methanone;Row99823	319.119988	1.4536799999999996	missing	mcescaf	pluskal_nencka_mce_5000_G20_id
XLYQFJASWDCIAH-UHFFFAOYSA-N	XLYQFJASWDCIAH	COCCn1c(SCC(=O)c2ccccc2)nc2c(SC(C)C2)c1=O	COCCn1c(SCC(=O)c2ccccc2)nc2c(SC(C)C2)c1=O	851410-43-0	851410-43-0;3-(2-methoxyethyl)-6-methyl-2-((2-oxo-2-phenylethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one;3-(2-methoxyethyl)-6-methyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one;SMR000016253;MLS000091063;MLS000101661;CHEMBL1328026;HMS2504L24;AKOS024587508;3-(2-methoxyethyl)-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;NCGC00047382-02;EU-0091638;SR-01000124339;SR-01000124339-1;F0612-0227;Row82921	376.091535	3.475850000000002	positive	mcescaf	pluskal_nencka_mce_5000_G21_id
ZARDGQYABFDEIT-UHFFFAOYSA-N	ZARDGQYABFDEIT	CCC(=O)OCc1c2cc(C(=O)Nc3ccccc3OC)c(=O)oc2c(C)nc1	CCC(=O)OCc1c2cc(C(=O)Nc3ccccc3OC)c(=O)oc2c(C)nc1	{3-[(2-methoxyphenyl)carbamoyl]-8-methyl-2-oxo-2H-pyrano[2,3-c]pyridin-5-yl}methyl propanoate	{3-[(2-methoxyphenyl)carbamoyl]-8-methyl-2-oxo-2H-pyrano[2,3-c]pyridin-5-yl}methyl propanoate;1111292-03-5;HMS3510A19;AKOS002027111;F6617-2582;Row102129	396.132136	2.674840000000001	positive	mcescaf	pluskal_nencka_mce_5000_G21_id
ZESGSSDYFCTPBV-UHFFFAOYSA-N	ZESGSSDYFCTPBV	COC(=O)c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3)o2)c(N2CCN(C(C)=O)CC2)cc1	COC(=O)c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3)o2)c(N2CCN(C(C)=O)CC2)cc1	methyl 4-(4-acetyl-1-piperazinyl)-3-{[5-(3-chlorophenyl)-2-furoyl]amino}benzoate	methyl 4-(4-acetyl-1-piperazinyl)-3-{[5-(3-chlorophenyl)-2-furoyl]amino}benzoate;Methyl 4-(4-acetylpiperazin-1-yl)-3-[[5-(3-chlorophenyl)furan-2-carbonyl]amino]benzoate;STK183520;AKOS000459441;AP-970/43337008;methyl 4-(4-acetylpiperazin-1-yl)-3-({[5-(3-chlorophenyl)furan-2-yl]carbonyl}amino)benzoate;Row226915	481.140449	3.0567400000000013	both	mcescaf	pluskal_nencka_mce_5000_G21_id
HHRGSMBNCDFMLE-UHFFFAOYSA-N	HHRGSMBNCDFMLE	Cc1cc(S(=O)(=O)NC2(C(=O)O)CCCCC2)c(C)cc1	Cc1cc(S(=O)(=O)NC2(C(=O)O)CCCCC2)c(C)cc1	690646-16-3	690646-16-3;Cyclohexanecarboxylic acid, 1-[[(2,5-dimethylphenyl)sulfonyl]amino]-;1-((2,5-dimethylphenyl)sulfonamido)cyclohexane-1-carboxylic acid;1-[(2,5-dimethylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;1-(2,5-dimethylbenzenesulfonamido)cyclohexane-1-carboxylic acid;DTXSID00357364;1-(2,5-Dimethylphenylsulfonylamino)cyclohexanecarboxylic acid;AKOS000813272;AS-72459;CS-0071338;VU0618393-1;E80964;EN300-237543;Z45537174;F3394-1139;1-(2,5-dimethylphenylsulfonamido)cyclohexanecarboxylic acid;1-[(2,5-Dimethylbenzene-1-sulfonyl)amino]cyclohexane-1-carboxylic acid	311.119129	2.15181	negative	mcescaf	pluskal_nencka_mce_5000_G21_id
GKUOAINJACEWTR-UHFFFAOYSA-N	GKUOAINJACEWTR	Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc(C)no3)nc2c1	Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc(C)no3)nc2c1	946317-37-9	946317-37-9;N-(5,7-dimethylbenzo[d]thiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)isoxazole-5-carboxamide;N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide;N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-N-[(pyridin-2-yl)methyl]-1,2-oxazole-5-carboxamide;AKOS024487547;F5002-0017;Row84357	378.115047	3.3689800000000023	missing	mcescaf	pluskal_nencka_mce_5000_G21_id
ZEIGZKQSYIWMTR-UHFFFAOYSA-N	ZEIGZKQSYIWMTR	COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)scc2	COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)scc2	144457-43-2	"144457-43-2;Methyl 2-(2-chlorophenyl)-2-(4,5-dihydrothieno[2,3-c]pyridin-6(7H)-yl)acetate;M3CHA6RU6P;methyl 2-(2-chlorophenyl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)acetate;Thieno[2,3-c]pyridine-6(5H)-acetic acid, alpha-(2-chlorophenyl)-4,7-dihydro-, methyl ester;methyl (2-chlorophenyl)(4,7-dihydrothieno[2,3-c]pyridin-6(5H)-yl)acetate;Thieno[2,3-c]pyridine-6(5H)-acetic acid, -(2-chlorophenyl)-4,7-dihydro-, methyl ester;Methyl alpha-(2-chlorophenyl)-4,7-dihydrothieno(2,3-C)pyridine-6(5H)-acetate;Methyl alpha-(2-chlorophenyl)-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-acetate;Thieno(2,3-C)pyridine-6(5H)-acetic acid, alpha-(2-chlorophenyl)-4,7-dihydro-, methyl ester;Thieno(2,3-C)pyridine-6(5H)-acetic acid, alpha-(2-chlorophenyl)-4,7-dihydro-, methyl ester, (+/-)-;Thieno[2,3-c]pyridine-6(5H)-acetic acid, alpha-(2-chlorophenyl)-4,7-dihydro-, methyl ester, (+/-)-;UNII-M3CHA6RU6P;SCHEMBL889297;DTXSID40675776;STL483388;AKOS015850966;methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[2,3-c]pyridin-6-yl}acetate;Methyl2-(2-chlorophenyl)-2-(4,5-dihydrothieno[2,3-c]pyridin-6(7H)-yl)acetate;FT-0685837;EN300-1266231;A884807;CLOPIDOGREL BESILATE IMPURITY B & C [EP IMPURITY];CLOPIDOGREL HYDROCHLORIDE IMPURITY B & C [EP IMPURITY];CLOPIDOGREL HYDROGEN SULFATE IMPURITY B & C [EP IMPURITY];Methyl 2-(2-chlorophenyl)-2-(4,5-dihydrothieno-[2,3-c]pyridin-6(7H)-yl)acetate;144750-52-7;Methyl 2-(2-chlorophenyl)-2-(4,5-dihydrothieno[2,3-c]pyridin-6(7H)-yl)acetate hydrochloride;""methyl 2-(2-chlorophenyl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)acetate;hydrochloride"";Thieno[2,3-c]pyridine-6(5H)-acetic acid, alpha-(2-chlorophenyl)-4,7-dihydro-, methyl ester, hydrochloride (1:1);Alpha-(2-chlorophenyl)-4,7-dihydro-thieno[2,3-c]pyridine-6(5h)-acetic acid methyl ester HCl;methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[2,3-c]pyridin-6-yl}acetate hydrochloride;2J8BD7QSZ5;C16H17Cl2NO2S;rac-Clopidogrel Hydrochloride;DTXSID80675775;MFCD22375692;SC1416;AKOS024464097;CS-W011830;-(2-CHLOROPHENYL)-4,7-DIHYDRO-THIENO[2,3-C]PYRIDINE-6(5H)-ACETIC ACID METHYL ESTER HCL;AC-24407;AS-74895;FT-0665129;EN300-1719523;A884756;J-008005;Methyl (2RS)-(o-chlorophenyl)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-acetate hydrochloride;Methyl alpha-(2-chlorophenyl)-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-acetate hydrochloride;methyl2-(2-chlorophenyl)-2-(4,5-dihydrothieno[2,3-c]pyridin-6(7H)-yl)acetatehydrochloride;a-(2-chlorophenyl)-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-acetic acid methyl ester hydrochloride;Alpha-(2-chlorophenyl)-4,7-dihydro-thieno[2,3-c]pyridine-6(5h)-acetic acid methyl ester hydrochloride;Methyl (2-chlorophenyl)(4,7-dihydrothieno[2,3-c]pyridin-6(5H)-yl)acetate--hydrogen chloride (1/1);Methyl (2RS)-(2-Chlorophenyl)[4,7-dihydrothieno[2,3-c]pyridin-6(5H)-yl]acetate Hydrochloride;Thieno[2,3-c]pyridine-6(5H)-acetic acid, alpha-(2-chlorophenyl)-4,7-dihydro-, methyl ester, hydrochloride;Thieno[2,3-c]pyridine-6(5H)-acetic acid, alpha-(2-chlorophenyl)-4,7-dihydro-, methyl ester, hydrochloride, (+/-)-"	321.059027	3.5097700000000023	positive	mcescaf	pluskal_nencka_mce_5000_G21_id
JLSKHSLZCZVXLZ-UHFFFAOYSA-N	JLSKHSLZCZVXLZ	CCOc1c(C(=O)Nc2c(C)nc3scc(C)n3c2=O)cccn1	CCOc1c(C(=O)Nc2c(C)nc3scc(C)n3c2=O)cccn1	946223-52-5	946223-52-5;N-(3,7-dimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)-2-ethoxynicotinamide;N-(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-2-ethoxypyridine-3-carboxamide;N-{3,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-2-ethoxypyridine-3-carboxamide;AKOS024646678;F2397-0220;Row75875	344.094311	2.09737	positive	mcescaf	pluskal_nencka_mce_5000_G21_id
AJEMFZRCUKJSES-UHFFFAOYSA-N	AJEMFZRCUKJSES	CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O	CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O	119018-29-0	119018-29-0;4-[2-[(3-Ethyl-4-methyl-2-oxo-3-pyrrolin-1-yl)carboxamido]ethyl]benzenesulfonamide;Glimepiride sulfonamide;4-ethyl-3-methyl-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2H-pyrrole-1-carboxamide;MFCD02955393;612913U5L6;3-ethyl-4-methyl-2-oxo-N-(4-sulfamoylphenethyl)-2,5-dihydro-1H-pyrrole-1-carboxamide;3-ethyl-4-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2,5-dihydro-1H-pyrrole-1-carboxamide;4-(2-((3-ethyl-4-methyl-2-oxo-3-pyrrolin-1-yl)carboxamido)ethyl)benzenesulfonamide;1H-Pyrrole-1-carboxamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-3-ethyl-2,5-dihydro-4-methyl-2-oxo-;3-Ethyl-4-methyl-2-oxo-N-[2-(4-sulphamoylphenyl)ethyl]-2,3-dihydro-1H-pyrrole-1-carboxamide (Glimepiride Sulphonamide);UNII-612913U5L6;EC 411-850-0;Oprea1_386350;SCHEMBL14371709;DTXSID20152297;AMY33442;BCP10472;USP Glimepiride Related Compound B;STK993693;AKOS005657772;AC-1493;CS-W022064;GS-3185;4-(2-((3-ethyl-4-methyl-2-oxo-pyrrolin-1-yl)carboxamido)ethyl)benzenesulfonamide);N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-3-ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrole-1-carboxamide;SY104788;FT-0642911;GLIMEPIRIDE IMPURITY B [EP IMPURITY];C71616;A804150;J-004054;Q27263274;4-[2-(3-Ethyl-4-methyl-2-oxo-3-pyrrolidine-1- carboxamido)ethyl]benzenesulfonamide;1H-PYRROLE-1-CARBOXAMIDE, N-(2-(4-(AMINOSULFONYL)PHENYL)ETHYL)-3-ETHYL-2,5-DIHYDRO-4-METHYL-2-OXO	351.125277	0.99208	both	mcescaf	pluskal_nencka_mce_5000_G21_id
IMTKVVNOELUKNI-UHFFFAOYSA-N	IMTKVVNOELUKNI	COc1ccccc1N1CCN(c2nc3c(C(=O)CCC3)c(Nc3ccccc3)n2)CC1	COc1ccccc1N1CCN(c2nc3c(C(=O)CCC3)c(Nc3ccccc3)n2)CC1	2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(phenylamino)-7,8-dihydroquinazolin-5(6H)-one	2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(phenylamino)-7,8-dihydroquinazolin-5(6H)-one;921126-40-1;STK292162;AKOS002322076;4-anilino-2-[4-(2-methoxyphenyl)piperazin-1-yl]-7,8-dihydroquinazolin-5(6H)-one;2-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]-4-(PHENYLAMINO)-5,6,7,8-TETRAHYDROQUINAZOLIN-5-ONE	429.216475	1.9801299999999995	positive	mcescaf	pluskal_nencka_mce_5000_G22_id
UMZKBENCNNDLRF-UHFFFAOYSA-N	UMZKBENCNNDLRF	Cc1ccc(S(=O)(=O)n2ccc3nc(Br)cnc32)cc1	Cc1ccc(S(=O)(=O)n2ccc3nc(Br)cnc32)cc1	1201186-54-0	1201186-54-0;N-Tosyl-5-bromo-4,7-diazaindole;2-Bromo-5-tosyl-5H-pyrrolo[2,3-b]pyrazine;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;5H-Pyrrolo[2,3-b]pyrazine, 2-bromo-5-[(4-methylphenyl)sulfonyl]-;MFCD12964053;2-BROMO-5-(P-TOLYLSULFONYL)-5H-PYRROLO[2,3-B]PYRAZINE;C13H10BrN3O2S;SCHEMBL1536030;DTXSID40680926;UMZKBENCNNDLRF-UHFFFAOYSA-N;2-bromo-5-(4-methylbenzenesulfonyl)-5H-pyrrolo[2,3-b]pyrazine;AMY13923;BCP30870;AKOS015919870;CS-W009203;DS-0650;AC-31350;SY046042;FT-0712655;A857696;2-Bromo-5-(toluene-4-sulfonyl)-5H-pyrrolo[2,3-b]pyrazine;2-Bromo-5-(4-methylbenzene-1-sulfonyl)-5H-pyrrolo[2,3-b]pyrazine;2-Bromo-5-[(4-methylphenyl)sulfonyl]-5H-pyrrolo[2,3-b]pyrazine	350.96771	2.14808	missing	mcescaf	pluskal_nencka_mce_5000_G22_id
HVSHNJXTDCFINT-UHFFFAOYSA-N	HVSHNJXTDCFINT	COc1c(C(C#N)N2N=C(C)CC2(C)C)ccc(Cl)c1Cl	COc1c(C(C#N)N2N=C(C)CC2(C)C)ccc(Cl)c1Cl	AS-662/43471461	AS-662/43471461;(3,4-dichloro-2-methoxyphenyl)(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile;Row233647	325.074868	3.909760000000003	positive	mcescaf	pluskal_nencka_mce_5000_G22_id
SSKJSMLBIMXBKQ-UHFFFAOYSA-N	SSKJSMLBIMXBKQ	CCOC(=O)c1cccn2c(I)cnc12	CCOC(=O)c1cccn2c(I)cnc12	ethyl 3-iodoimidazo[1,2-a]pyridine-8-carboxylate	ethyl 3-iodoimidazo[1,2-a]pyridine-8-carboxylate;1262409-63-1;Imidazo[1,2-a]pyridine-8-carboxylic acid, 3-iodo-, ethyl ester;3-Iodoimidazo[1,2-a]pyridine-8-carboxylic acid ethyl ester;SCHEMBL8192645;MFCD18374955;AKOS027254466;DS-10382;CS-0041028;ethyl3-iodoimidazo[1,2-a]pyridine-8-carboxylate;imidazo[1,2-a]pyridine-8-carboxylic acid,3-iodo-,ethyl ester;Ethyl 3-iodoimidazo[1,2-a]pyridine-8-carboxylate 1262409-63-1	315.970876	1.84668	positive	mcescaf	pluskal_nencka_mce_5000_G22_id
CUWGABBDSOEHCL-LPYMAVHISA-N	CUWGABBDSOEHCL	CCn1c(C=Nc2nc3c(cc(C)c(C)c3)n2CC)nc2ccccc21	CCn1c(/C=N/c2nc3c(cc(C)c(C)c3)n2CC)nc2ccccc21	1-ethyl-N-[(1-ethyl-1H-benzimidazol-2-yl)methylene]-5,6-dimethyl-1H-benzimidazol-2-amine	1-ethyl-N-[(1-ethyl-1H-benzimidazol-2-yl)methylene]-5,6-dimethyl-1H-benzimidazol-2-amine;AE-848/34327006;(E)-1-(1-ethylbenzimidazol-2-yl)-N-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)methanimine;Row109071	345.195346	3.3916600000000017	missing	mcescaf	pluskal_nencka_mce_5000_G22_id
SBIFZNWYUGRUDF-WPFOTENUSA-N	SBIFZNWYUGRUDF	CN(C(=O)C(NC(=S)NC1CCCCC1N)C(C)(C)C)C(c1ccccc1)c1ccccc1	CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1	1421697-46-2	1421697-46-2;(2S)-2-[[[[(1S,2S)-2-Aminocyclohexyl]amino]thioxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethylbutanamide;Butanamide, 2-[[[[(1S,2S)-2-aminocyclohexyl]amino]thioxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethyl-, (2S)-;(2S)-2-[[(1S,2S)-2-aminocyclohexyl]carbamothioylamino]-N-benzhydryl-N,3,3-trimethylbutanamide;WGC69746;MFCD30541687;AKOS030528953;CS-16218;CS-0093596;D75411;(2S)-2-[[[[(1S,2S)-2-Aminocyclohexyl]amino]thioxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethylbutanamide, 98%, (99% ee)	466.276633	4.273680000000003	both	mcescaf	pluskal_nencka_mce_5000_G22_id
ZCMNUOALRMNDCY-UHFFFAOYSA-N	ZCMNUOALRMNDCY	COc1cc(-c2nc(-c3cc4c(cc3)nnn4C(C)C)no2)cc(OC)c1	COc1cc(-c2nc(-c3cc4c(cc3)nnn4C(C)C)no2)cc(OC)c1	6-[5-(3,5-DIMETHOXYPHENYL)-1,2,4-OXADIAZOL-3-YL]-1-(PROPAN-2-YL)-1H-1,2,3-BENZOTRIAZOLE	6-[5-(3,5-DIMETHOXYPHENYL)-1,2,4-OXADIAZOL-3-YL]-1-(PROPAN-2-YL)-1H-1,2,3-BENZOTRIAZOLE;AKOS021753202	365.148789	1.6331199999999997	positive	mcescaf	pluskal_nencka_mce_5000_G22_id
PZUUKJCBWCBPQJ-UHFFFAOYSA-N	PZUUKJCBWCBPQJ	N#Cc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	N#Cc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	1807642-39-2	1807642-39-2;5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbonitrile;1H-Pyrrole-3-carbonitrile,5-(2-fluorophenyl)-1-(3-pyridinylsulfonyl)-;5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbonitrile;AS-84870;CS-0164747;E82045;5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbonitrile? (Vonoprazan Impurity pound(c);5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbonitrile  (Vonoprazan Impurity）	327.047776	2.25514	missing	mcescaf	pluskal_nencka_mce_5000_G22_id
ADAMQYUOLZWDFC-UHFFFAOYSA-N	ADAMQYUOLZWDFC	CC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Br)cc4)cc(=O)n3[nH]2)cc1	CC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Br)cc4)cc(=O)n3[nH]2)cc1	5-{[(4-BROMOPHENYL)AMINO]METHYL}-2-(4-TERT-BUTYLPHENYL)-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-ONE	5-{[(4-BROMOPHENYL)AMINO]METHYL}-2-(4-TERT-BUTYLPHENYL)-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-ONE;SCHEMBL12289649;HMS3454P12;AKOS021739160	451.100772	4.572330000000003	both	mcescaf	pluskal_nencka_mce_5000_H3_id
JTPYTQNXXTYKKO-UHFFFAOYSA-N	JTPYTQNXXTYKKO	CC(C)Sc1nc2c(cc(-c3ccccc3)s2)c(=O)n1N	CC(C)Sc1nc2c(cc(-c3ccccc3)s2)c(=O)n1N	3-amino-2-(isopropylsulfanyl)-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one	3-amino-2-(isopropylsulfanyl)-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one;JTPYTQNXXTYKKO-UHFFFAOYSA-N;ZINC00383377;MLS000543654;SCHEMBL3760650;CHEMBL1447025;HMS2165H09;HMS3309D08;3-amino-6-phenyl-2-propan-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one;SMR000161309;AO-476/42169385;3-amino-2-(isopropylthio)-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one;Row203985	317.065654	3.3227400000000014	positive	mcescaf	pluskal_nencka_mce_5000_H3_id
CMGRCCHELIEDAF-UHFFFAOYSA-N	CMGRCCHELIEDAF	Cc1cc(-c2nc3nc(CN4CCCC4)cc(=O)n3[nH]2)ccc1	Cc1cc(-c2nc3nc(CN4CCCC4)cc(=O)n3[nH]2)ccc1	2-(3-METHYLPHENYL)-5-[(PYRROLIDIN-1-YL)METHYL]-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-ONE	2-(3-METHYLPHENYL)-5-[(PYRROLIDIN-1-YL)METHYL]-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-ONE;HMS3454H14;AKOS021885216	309.15896	2.18506	both	mcescaf	pluskal_nencka_mce_5000_H3_id
JNUYHMCJPVXZQK-UHFFFAOYSA-N	JNUYHMCJPVXZQK	O=C1COCCN1CCN1CCN(c2nc3ccccc3o2)CC1	O=C1COCCN1CCN1CCN(c2nc3ccccc3o2)CC1	4-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl}morpholin-3-one	4-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl}morpholin-3-one;2549048-87-3;AKOS040722788;F6745-8907;Row95110	330.169191	-0.0004299999999981	positive	mcescaf	pluskal_nencka_mce_5000_H3_id
AGEMILMEBQWVTM-UHFFFAOYSA-N	AGEMILMEBQWVTM	CCc1nn2c(=O)cc(CSc3nnc(-c4cc5c(cc4)OCO5)o3)nc2s1	CCc1nn2c(=O)cc(CSc3nnc(-c4cc5c(cc4)OCO5)o3)nc2s1	ZINC13126542	ZINC13126542;HMS3455O05;AKOS001903837;CCG-153748;Z112161038;7-({[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one	415.040896	1.94781	positive	mcescaf	pluskal_nencka_mce_5000_H3_id
BLPUIYZPEKHSIE-UHFFFAOYSA-N	BLPUIYZPEKHSIE	COc1cc(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c(OC)cc1	COc1cc(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c(OC)cc1	4-{[(5-amino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-N-(2,5-dimethoxyphenyl)benzamide	4-{[(5-amino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-N-(2,5-dimethoxyphenyl)benzamide;4-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2,5-dimethoxyphenyl)benzamide;AQ-088/42471302;Row229450	461.152161	2.31782	both	mcescaf	pluskal_nencka_mce_5000_H3_id
PMTVWHOHJIJZTO-UHFFFAOYSA-N	PMTVWHOHJIJZTO	CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	HMS3455A11	HMS3455A11;STL116773;AKOS000399212;1-[(4-chlorobenzyl)sulfonyl]-N,N-dimethylpiperidine-4-carboxamide;1-[(4-CHLOROPHENYL)METHANESULFONYL]-N,N-DIMETHYLPIPERIDINE-4-CARBOXAMIDE	344.096141	1.91529	positive	mcescaf	pluskal_nencka_mce_5000_H3_id
BYYFFXHWQYMWGO-UHFFFAOYSA-N	BYYFFXHWQYMWGO	COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F	COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F	methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoate	methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoate;SMR000020621;MLS000043605;methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate;SCHEMBL486090;CHEMBL3145187;BDBM56070;cid_3236823;HMS2274I21;STK680947;AKOS001747478;AKOS022018656;AG-687/36202025;SR-01000087725;SR-01000087725-1;2,5-dihydro-alpha-hydroxy-3-methyl-5-oxo-1-phenyl-alpha-(trifluoromethyl)-1H-pyrazole-4-acetic acid methyl ester;3,3,3-trifluoro-2-hydroxy-2-(5-keto-3-methyl-1-phenyl-3-pyrazolin-4-yl)propionic acid methyl ester;3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoic acid methyl ester;methyl 3,3,3-tris(fluoranyl)-2-(5-methyl-3-oxidanylidene-2-phenyl-1H-pyrazol-4-yl)-2-oxidanyl-propanoate;Propionic acid, 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-, methyl ester;Row122787	330.082742	1.99738	both	mcescaf	pluskal_nencka_mce_5000_H3_id
PFDLIIKEYMNVLU-UHFFFAOYSA-N	PFDLIIKEYMNVLU	N#Cc1cc2c(CCCC2=O)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1	N#Cc1cc2c(CCCC2=O)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1	2-[(3-CYANO-5-OXO-5,6,7,8-TETRAHYDROQUINOLIN-2-YL)SULFANYL]-N-(4-PHENYL-1,3-THIAZOL-2-YL)ACETAMIDE	2-[(3-CYANO-5-OXO-5,6,7,8-TETRAHYDROQUINOLIN-2-YL)SULFANYL]-N-(4-PHENYL-1,3-THIAZOL-2-YL)ACETAMIDE;AKOS001534206;CCG-153902	420.071468	3.293810000000001	both	mcescaf	pluskal_nencka_mce_5000_H4_id
DGJOFBGEAYAWPU-UHFFFAOYSA-N	DGJOFBGEAYAWPU	CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N	CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N	1-benzyl-6-(diethylamino)-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile	1-benzyl-6-(diethylamino)-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile;AH-262/34228017;1-benzyl-6-(diethylamino)-2,3-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile;Row134843	306.184447	2.4368300000000005	positive	mcescaf	pluskal_nencka_mce_5000_H4_id
SXTIYQKEGNHCAA-UHFFFAOYSA-N	SXTIYQKEGNHCAA	N#Cc1ccc(-c2nc(-c3cc4c(cc3)n(CCN3CCCCC3)cn4)no2)cc1	N#Cc1ccc(-c2nc(-c3cc4c(cc3)n(CCN3CCCCC3)cn4)no2)cc1	4-(3-{1-[2-(PIPERIDIN-1-YL)ETHYL]-1H-1,3-BENZODIAZOL-5-YL}-1,2,4-OXADIAZOL-5-YL)BENZONITRILE	4-(3-{1-[2-(PIPERIDIN-1-YL)ETHYL]-1H-1,3-BENZODIAZOL-5-YL}-1,2,4-OXADIAZOL-5-YL)BENZONITRILE;AKOS021945880	398.185509	2.867710000000001	positive	mcescaf	pluskal_nencka_mce_5000_H4_id
CYYUSOIIYHSMSI-UHFFFAOYSA-N	CYYUSOIIYHSMSI	CCCC1CCc2c(C1)sc(NC(=O)c1ccc(Br)o1)c2C(N)=O	CCCC1CCc2c(C1)sc(NC(=O)c1ccc(Br)o1)c2C(N)=O	5-bromo-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide	5-bromo-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide;Oprea1_756769;STK420360;AKOS003281956;AKOS022165184;AK-968/13028654;N-[3-(aminocarbonyl)-6-propyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]-5-bromo-2-furamide;N~2~-[3-(AMINOCARBONYL)-6-PROPYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL]-5-BROMO-2-FURAMIDE;Row152930	410.029976	3.7603500000000025	both	mcescaf	pluskal_nencka_mce_5000_H4_id
XTBYMPHLMDGSIQ-UHFFFAOYSA-N	XTBYMPHLMDGSIQ	Cc1nc(-c2nc3c(CN(C(=O)COc4ccc(Cl)cc4)CC3)s2)cs1	Cc1nc(-c2nc3c(CN(C(=O)COc4ccc(Cl)cc4)CC3)s2)cs1	GNF-Pf-2618	GNF-Pf-2618;2-(4-CHLOROPHENOXY)-1-[2-(2-METHYL-1,3-THIAZOL-4-YL)-4H,5H,6H,7H-[1,3]THIAZOLO[5,4-C]PYRIDIN-5-YL]ETHAN-1-ONE;CHEMBL578912;HMS3564I06;AKOS005059740	405.037246	3.185560000000001	positive	mcescaf	pluskal_nencka_mce_5000_H4_id
ZLAHDUXBNRBGLI-UHFFFAOYSA-N	ZLAHDUXBNRBGLI	COc1c(SCc2ccccc2I)cc(CC(=O)O)cc1	COc1c(SCc2ccccc2I)cc(CC(=O)O)cc1	{3-[(2-iodobenzyl)sulfanyl]-4-methoxyphenyl}acetic acid	{3-[(2-iodobenzyl)sulfanyl]-4-methoxyphenyl}acetic acid;AE-641/00336021;2-[3-[(2-iodophenyl)methylsulfanyl]-4-methoxyphenyl]acetic acid;Row106135	413.978663	3.539360000000002	negative	mcescaf	pluskal_nencka_mce_5000_H4_id
SXLABWWZJRNHSQ-UHFFFAOYSA-N	SXLABWWZJRNHSQ	Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1	Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1	1217074-61-7	"1217074-61-7;Row101692;N-(3-(1H-imidazol-1-yl)propyl)-N-(4,6-dimethylbenzo[d]thiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide hydrochloride;N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[3-(1H-imidazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide hydrochloride;AKOS026683468;VU0506735-1;SR-01000917433;SR-01000917433-1;F2972-0220;""N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride"""	448.156912	2.5296700000000003	positive	mcescaf	pluskal_nencka_mce_5000_H4_id
VYHOHMIXFMRXBA-UHFFFAOYSA-N	VYHOHMIXFMRXBA	CC(=O)CSc1nc2nc(N3CCOCC3)ncc2c(SCC(C)=O)n1	CC(=O)CSc1nc2nc(N3CCOCC3)ncc2c(SCC(C)=O)n1	1-({7-(4-morpholinyl)-2-[(2-oxopropyl)sulfanyl]pyrimido[4,5-d]pyrimidin-4-yl}sulfanyl)acetone	1-({7-(4-morpholinyl)-2-[(2-oxopropyl)sulfanyl]pyrimido[4,5-d]pyrimidin-4-yl}sulfanyl)acetone;1-[7-morpholin-4-yl-2-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidin-4-yl]sulfanylpropan-2-one;AO-476/41610181;Row203836	393.092931	0.5935499999999998	positive	mcescaf	pluskal_nencka_mce_5000_H4_id
ZKBGULGKHUHTSZ-UHFFFAOYSA-N	ZKBGULGKHUHTSZ	CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1	CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1	AKOS024475841	AKOS024475841;VU0505556-1;SR-01000917238;SR-01000917238-1;F2923-0106;2-(5-(4-acetylpiperazin-1-yl)-1,6-dimethyl-2,4-dioxo-1,2-dihydropyrido[2,3-d]pyrimidin-3(4H)-yl)-N,N-diisopropylacetamide;1021206-46-1;Row82614	458.264154	1.653560000000001	positive	mcescaf	pluskal_nencka_mce_5000_H5_id
MIVUGKLYPJHLAB-UHFFFAOYSA-N	MIVUGKLYPJHLAB	CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1	CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1	791827-71-9	791827-71-9;2-(diethylamino)-1-(5-(furan-2-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone;2-(diethylamino)-1-[5-(furan-2-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one;MLS000325283;CHEMBL1519839;HMS1659L13;HMS2169C16;HMS3315P18;AKOS024480164;SMR000161360;VU0512644-1;F3172-0006;2-(diethylamino)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone;N,N-diethyl-N-{2-[5-(2-furyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}amine;Row204217	331.135448	3.251180000000001	positive	mcescaf	pluskal_nencka_mce_5000_H5_id
HNYMJTWMMXRJGT-UHFFFAOYSA-N	HNYMJTWMMXRJGT	O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1c(F)cc(F)cc1	O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1c(F)cc(F)cc1	1211123-87-3	1211123-87-3;2,4-difluoro-N-(2-(4-((furan-2-ylmethyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)benzamide;2,4-difluoro-N-[2-[4-(furan-2-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide;2,4-difluoro-N-[2-(4-{[(furan-2-yl)methyl]amino}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]benzamide;AKOS024475803;VU0505520-1;F2902-1012;Row89740	398.13028	1.82115	both	mcescaf	pluskal_nencka_mce_5000_H5_id
PBOMRRZRASLVBT-UHFFFAOYSA-N	PBOMRRZRASLVBT	CC(C)CCn1cnc2c(cc(NC(=O)Cc3cc4c(cc3)OCCCO4)cc2)c1=O	CC(C)CCn1cnc2c(cc(NC(=O)Cc3cc4c(cc3)OCCCO4)cc2)c1=O	STL567981	STL567981;AKOS032427912;AO-022/43514487;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(3-isopentyl-4-oxo-3,4-dihydro-6-quinazolinyl)acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[3-(3-methylbutyl)-4-oxo-3,4-dihydroquinazolin-6-yl]acetamide;Row194895	421.200156	2.8964300000000014	both	mcescaf	pluskal_nencka_mce_5000_H5_id
LDLMSMBYZVYYCI-UHFFFAOYSA-N	LDLMSMBYZVYYCI	O=C(NC1CCCN(c2ncnc(N3CCCC3)c2)C1)c1cscc1	O=C(NC1CCCN(c2ncnc(N3CCCC3)c2)C1)c1cscc1	N-{1-[6-(PYRROLIDIN-1-YL)PYRIMIDIN-4-YL]PIPERIDIN-3-YL}THIOPHENE-3-CARBOXAMIDE	N-{1-[6-(PYRROLIDIN-1-YL)PYRIMIDIN-4-YL]PIPERIDIN-3-YL}THIOPHENE-3-CARBOXAMIDE;AKOS021964342;NCGC00441556-01	357.162331	1.7211699999999994	positive	mcescaf	pluskal_nencka_mce_5000_H5_id
BUOGHUPVVLMNNM-UHFFFAOYSA-N	BUOGHUPVVLMNNM	COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1	COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1	914349-71-6	914349-71-6;Methyl 5-bromo-2-((tert-butoxycarbonyl)amino)thiazole-4-carboxylate;Methyl N-Boc-2-amino-5-bromothiazole-4-carboxylate;5-Bromo-2-tert-butoxycarbonylaminothiazole-4-carboxylic acid methyl ester;methyl 5-bromo-2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylate;MFCD07782035;methyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate;SCHEMBL1742407;DTXSID30661729;AKOS015920029;methyl 5-bromo-2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylate;DS-10218;SY109808;CS-0043673;FT-0743249;Methyl 5-Bromo-2-(Boc-amino)thiazole-4-carboxylate;Methyl N-Boc-2-amnio-5-bromothiazole-4-carboxylate;Methyl5-bromo-2-((tert-butoxycarbonyl)amino)thiazole-4-carboxylate	335.97794	2.60388	both	mcescaf	pluskal_nencka_mce_5000_H5_id
LDJFOKHFHRANEN-UHFFFAOYSA-N	LDJFOKHFHRANEN	Cc1noc(C)c1-c1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)cc1	Cc1noc(C)c1-c1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)cc1	1-[4-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)BENZENESULFONYL]-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE	1-[4-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)BENZENESULFONYL]-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE;AKOS021947560	394.135114	3.7842800000000034	missing	mcescaf	pluskal_nencka_mce_5000_H5_id
IFIVVNHQGPJZBP-UXXRCYHCSA-N	IFIVVNHQGPJZBP	COc1ccc(OC2OC(CO)C3OC(C)(C)OC3C2O)cc1	COc1ccc(O[C@@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	159922-67-5	159922-67-5;4-Methoxyphenyl 3,4-O-Isopropylidene-beta-D-galactopyranoside;4-Methoxyphenyl 3,4-O-isopropylidene-b-D-galactopyranoside;(3aS,4R,6S,7R,7aR)-4-(hydroxymethyl)-6-(4-methoxyphenoxy)-2,2-dimethyltetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;(3aS,4R,6S,7R,7aR)-4-(hydroxymethyl)-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;(3aS,4R,6S,7R,7aR)-4-(Hydroxymethyl)-6-(4-methoxyphenoxy)-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-7-ol;beta-D-Galactopyranoside, 4-methoxyphenyl 3,4-O-(1-methylethylidene)-;(3aS,4R,6S,7R,7aR)-4-(hydroxymethyl)-6-(4-methoxyphenoxy)-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol;DTXSID30659742;AKOS027320216;AS-72056;CS-0103024;M1593;T71867;W-201450;4-Methoxyphenyl 3,4-O-(1-methylethylidene)-beta-D-galactopyranoside	326.136553	-0.25262	missing	mcescaf	pluskal_nencka_mce_5000_H5_id
MUUUPQWIKLLRTM-UHFFFAOYSA-N	MUUUPQWIKLLRTM	Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1	Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1	N-(2-methyl-5-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylphenyl)nicotinamide	N-(2-methyl-5-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylphenyl)nicotinamide;N-[2-methyl-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]pyridine-3-carboxamide;919028-60-7;STK345174;AKOS000453519;AP-970/43483359;Row228715	336.07933	1.7242599999999997	both	mcescaf	pluskal_nencka_mce_5000_H6_id
FTKPROASZKHXHB-UHFFFAOYSA-N	FTKPROASZKHXHB	O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21	O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21	186046-80-0	"186046-80-0;(6-benzhydryloxycarbonylamino-purin-9-yl)-acetic acid;2-(6-(((Benzhydryloxy)carbonyl)amino)-9H-purin-9-yl)acetic acid;2-[6-(benzhydryloxycarbonylamino)purin-9-yl]acetic acid;MFCD09261306;FTKPROASZKHXHB-UHFFFAOYSA-N;SCHEMBL3133440;DTXSID00573527;C21H17N5O4;AKOS016010063;AS-36252;SY044793;CS-0149766;FT-0721638;N-(2-DIMETHYLAMINOETHYL)-N-METHYLFORMAM&;A813001;(6-benzhydryloxycarbonylamino-purin-9-yl)acetic acid;(6-Benzhydryloxycarbonylaminopurin-9-yl)acetic acid;[6-N-(benzhydryloxycarbonyl)-adenin-9-yl]-acetic acid;[6-N-(benzhydryloxycarbonyl)-adenine-9-yl]-acetic acid;6-[[(Benzhydryloxy)carbonyl]amino]-9H-purine-9-acetic Acid;(6-{[(Diphenylmethoxy)carbonyl]amino}-9H-purin-9-yl)acetic acid;2-(6-(((Benzhydryloxy)carbonyl)amino)-9H-purin-9-yl)aceticacid;2-(6-{[(diphenylmethoxy)carbonyl]amino}-9H-purin-9-yl)acetic acid;6-?[[(Diphenylmethoxy)?carbonyl]?amino]?-9H-?purine-?9-?acetic acid;""2-[6-(benzhydryloxycarbonylamino)purin-9-yl]acetic acid;(6-BENZHYDRYLOXYCARBONYLAMINO-PURIN-9-YL)-ACETIC ACID"""	403.128054	2.330550000000001	both	mcescaf	pluskal_nencka_mce_5000_H6_id
YYPDCXYUCGZRLU-UHFFFAOYSA-N	YYPDCXYUCGZRLU	Cc1nc2ccccc2n1C1CN(c2c(Cl)cc(Cl)cn2)C1	Cc1nc2ccccc2n1C1CN(c2c(Cl)cc(Cl)cn2)C1	2380086-98-4	2380086-98-4;1-[1-(3,5-dichloropyridin-2-yl)azetidin-3-yl]-2-methyl-1H-1,3-benzodiazole;AKOS040715843;1-[1-(3,5-Dichloropyridin-2-yl)azetidin-3-yl]-2-methylbenzimidazole;Row70085	332.059552	3.244080000000002	positive	mcescaf	pluskal_nencka_mce_5000_H6_id
BPFQUGLKYNSSEC-UHFFFAOYSA-N	BPFQUGLKYNSSEC	Cc1cc(C(=O)N2CCC(c3nc(C(=O)N4CCSCC4)c(C)o3)CC2)no1	Cc1cc(C(=O)N2CCC(c3nc(C(=O)N4CCSCC4)c(C)o3)CC2)no1	4-{5-METHYL-2-[1-(5-METHYL-1,2-OXAZOLE-3-CARBONYL)PIPERIDIN-4-YL]-1,3-OXAZOLE-4-CARBONYL}THIOMORPHOLINE	4-{5-METHYL-2-[1-(5-METHYL-1,2-OXAZOLE-3-CARBONYL)PIPERIDIN-4-YL]-1,3-OXAZOLE-4-CARBONYL}THIOMORPHOLINE;HMS3562H02;AKOS021946440;BRD-K52546396-001-01-4	404.151826	2.21469	positive	mcescaf	pluskal_nencka_mce_5000_H6_id
BKQXRUOIDZXUCM-UHFFFAOYSA-N	BKQXRUOIDZXUCM	COc1c(Cl)cc(NC(=O)Nc2cc3c(C)cc(N4CCN(C)CC4)nc3cc2)c(OC)c1	COc1c(Cl)cc(NC(=O)Nc2cc3c(C)cc(N4CCN(C)CC4)nc3cc2)c(OC)c1	1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea	1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;AKOS001554912	469.188067	2.0598399999999994	both	mcescaf	pluskal_nencka_mce_5000_H6_id
URGUOPSROBEPRI-UHFFFAOYSA-N	URGUOPSROBEPRI	CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1	CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1	4-tert-butylphenyl [3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl ether	4-tert-butylphenyl [3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl ether;STK298133;AKOS000652075;6-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;NCGC00296138-01;AB01290310-01;AO-365/43300884;3-{6-[(4-TERT-BUTYLPHENOXY)METHYL]-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-3-YL}PYRIDINE;6-[(4-tert-butylphenoxy)methyl]-3-(pyridin-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row200039	365.131031	2.958240000000001	positive	mcescaf	pluskal_nencka_mce_5000_H6_id
LSDBAVDXPYYOKN-UHFFFAOYSA-N	LSDBAVDXPYYOKN	Cc1cc(C)c(CNC(=O)C2CCN(c3cnc(N4CCSCC4)nc3)CC2)c(C)c1	Cc1cc(C)c(CNC(=O)C2CCN(c3cnc(N4CCSCC4)nc3)CC2)c(C)c1	1-[2-(THIOMORPHOLIN-4-YL)PYRIMIDIN-5-YL]-N-[(2,4,6-TRIMETHYLPHENYL)METHYL]PIPERIDINE-4-CARBOXAMIDE	1-[2-(THIOMORPHOLIN-4-YL)PYRIMIDIN-5-YL]-N-[(2,4,6-TRIMETHYLPHENYL)METHYL]PIPERIDINE-4-CARBOXAMIDE;AKOS021900289	439.240582	2.5078000000000005	positive	mcescaf	pluskal_nencka_mce_5000_H6_id
WAXRLKKOYZQPSM-UHFFFAOYSA-N	WAXRLKKOYZQPSM	CN(C1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)C1CC1	CN(C1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)C1CC1	tert-butyl 3-(N-methylcyclopropanesulfonamido)pyrrolidine-1-carboxylate	tert-butyl 3-(N-methylcyclopropanesulfonamido)pyrrolidine-1-carboxylate;1824279-92-6;SCHEMBL672670;AKOS040693819;F1904-9824;Row77092	304.145678	1.4198000000000004	missing	mcescaf	pluskal_nencka_mce_5000_H6_id
PVHDPTPJUCMZLJ-UHFFFAOYSA-N	PVHDPTPJUCMZLJ	O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1	O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1	4-[(4-hydroxyphenyl)sulfanyl]phenyl 2-furoate	4-[(4-hydroxyphenyl)sulfanyl]phenyl 2-furoate;[4-(4-hydroxyphenyl)sulfanylphenyl] furan-2-carboxylate;CCG-277702;AO-548/43179598;Row206685	312.04563	3.160050000000002	negative	mcescaf	pluskal_nencka_mce_5000_H7_id
KOPJQEBUBUWCPM-UHFFFAOYSA-N	KOPJQEBUBUWCPM	COc1c2nc(C(=O)N3CCSCC3)cc(Nc3ccc(S(N)(=O)=O)cc3)c2ccc1	COc1c2nc(C(=O)N3CCSCC3)cc(Nc3ccc(S(N)(=O)=O)cc3)c2ccc1	4-{[8-METHOXY-2-(THIOMORPHOLINE-4-CARBONYL)QUINOLIN-4-YL]AMINO}BENZENE-1-SULFONAMIDE	4-{[8-METHOXY-2-(THIOMORPHOLINE-4-CARBONYL)QUINOLIN-4-YL]AMINO}BENZENE-1-SULFONAMIDE;AKOS021854095	458.108247	1.0086300000000008	both	mcescaf	pluskal_nencka_mce_5000_H7_id
MZNHPIXUFDVQJC-UHFFFAOYSA-N	MZNHPIXUFDVQJC	O=C1CCC(C(=O)N2C3CCC2CC(Oc2ccccn2)C3)CN1	O=C1CCC(C(=O)N2C3CCC2CC(Oc2ccccn2)C3)CN1	2327230-53-3	2327230-53-3;5-[3-(pyridin-2-yloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidin-2-one;5-((1R,3s,5S)-3-(pyridin-2-yloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-2-one;5-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-2-one;AKOS032753826;F6560-0369;Row58636	329.173942	1.04619	positive	mcescaf	pluskal_nencka_mce_5000_H7_id
FHYOYVOOZQBUFS-UHFFFAOYSA-N	FHYOYVOOZQBUFS	COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)C)C2	COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)C)C2	Oprea1_422707	"Oprea1_422707;524682-05-1;Methyl 2-(benzo[d]thiazole-2-carboxamido)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate;1329900-88-0;Row98109;methyl 2-(benzo[d]thiazole-2-carboxamido)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride;methyl 2-(1,3-benzothiazole-2-amido)-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride;AKOS026677986;F0526-0688;""methyl 2-(1,3-benzothiazole-2-carbonylamino)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride"""	415.102434	3.1353300000000024	positive	mcescaf	pluskal_nencka_mce_5000_H7_id
SAIYRSPVXIMWBO-UHFFFAOYSA-N	SAIYRSPVXIMWBO	c1cc(-c2nnc(SCc3cn4ccccc4n3)cc2)cnc1	c1cc(-c2nnc(SCc3cn4ccccc4n3)cc2)cnc1	3-[({imidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-6-(pyridin-3-yl)pyridazine	3-[({imidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-6-(pyridin-3-yl)pyridazine;1208798-84-8;AKOS024682165;F2005-0799;2-(((6-(pyridin-3-yl)pyridazin-3-yl)thio)methyl)imidazo[1,2-a]pyridine;Row72628	319.089166	2.7216500000000003	positive	mcescaf	pluskal_nencka_mce_5000_H7_id
KREONJOSJIBQHY-UHFFFAOYSA-N	KREONJOSJIBQHY	c1ccc(CNc2nc(-c3cc4nsnc4cc3)cs2)cc1	c1ccc(CNc2nc(-c3cc4nsnc4cc3)cs2)cc1	CHEMBL4914073	"CHEMBL4914073;2034556-25-5;Row94546;4-(benzo[c][1,2,5]thiadiazol-5-yl)-N-benzylthiazol-2-amine hydrochloride;""4-(2,1,3-benzothiadiazol-5-yl)-N-benzyl-1,3-thiazol-2-amine;hydrochloride"";4-(2,1,3-benzothiadiazol-5-yl)-N-benzyl-1,3-thiazol-2-amine hydrochloride;AKOS026690394;F6477-5233"	324.050338	3.1831400000000007	positive	mcescaf	pluskal_nencka_mce_5000_H7_id
KWBCRDPGKNJHMZ-UHFFFAOYSA-N	KWBCRDPGKNJHMZ	O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1	O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1	1058229-52-9	1058229-52-9;N-(4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-2-(2-chlorophenyl)acetamide;2-(2-chlorophenyl)-N-(4-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}phenyl)acetamide;2-(2-chlorophenyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide;AKOS024495194;VU0633512-1;F5075-0666;Row90028	363.088688	2.596350000000001	both	mcescaf	pluskal_nencka_mce_5000_H7_id
FPSSDARJLNGYIM-UHFFFAOYSA-N	FPSSDARJLNGYIM	O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1	O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1	2034200-65-0	2034200-65-0;N-(1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl)furan-2-carboxamide;N-[1-(5-cyclopropyl-1H-pyrazol-3-yl)piperidin-4-yl]furan-2-carboxamide;AKOS025326567;F6523-1793;Row74157	300.158626	1.7888699999999995	positive	mcescaf	pluskal_nencka_mce_5000_H7_id
SOGDADPQKUBYGH-UHFFFAOYSA-N	SOGDADPQKUBYGH	O=C(c1cnc2ccc(F)cc2c1Nc1cc(F)ccc1)N1CCCCC1	O=C(c1cnc2ccc(F)cc2c1Nc1cc(F)ccc1)N1CCCCC1	1189730-39-9	1189730-39-9;6-fluoro-N-(3-fluorophenyl)-3-(piperidine-1-carbonyl)quinolin-4-amine;(6-fluoro-4-((3-fluorophenyl)amino)quinolin-3-yl)(piperidin-1-yl)methanone;[6-fluoro-4-(3-fluoroanilino)quinolin-3-yl]-piperidin-1-ylmethanone;{6-fluoro-4-[(3-fluorophenyl)amino]quinolin-3-yl}(piperidin-1-yl)methanone;HMS3479J09;STL131778;AKOS005742378;F3411-7664;Row93802	367.149619	3.6383500000000017	both	mcescaf	pluskal_nencka_mce_5000_H8_id
RXOCYZSKLDMEMZ-UHFFFAOYSA-N	RXOCYZSKLDMEMZ	COc1cc(OC)cc(CN2CCNC(=O)C2CC(=O)O)c1	COc1cc(OC)cc(CN2CCNC(=O)C2CC(=O)O)c1	1033600-03-1	1033600-03-1;[1-(3,5-Dimethoxybenzyl)-3-oxo-2-piperazinyl]-acetic acid;2-(1-(3,5-Dimethoxybenzyl)-3-oxopiperazin-2-yl)acetic acid;2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid;AN-329/43074163;2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid;[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid;MLS000716565;CHEMBL1506232;[1-(3,5-dimethoxybenzyl)-3-oxopiperazin-2-yl]acetic acid;DTXSID10388169;HMS2659C14;STK948018;AKOS000497100;AKOS016360780;SMR000278082;CS-0325430;AB00584031-02;SR-01000014505;SR-01000014505-1;2-(1-(3,5-Dimethoxybenzyl)-3-oxopiperazin-2-yl)aceticacid;2-[1-(3,5-DIMETHOXYBENZYL)-3-OXO-2-PIPERAZINYL]ACETIC ACID;2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate	308.137222	-0.5006299999999986	both	mcescaf	pluskal_nencka_mce_5000_H8_id
GYNWCVRNNLIQEB-UHFFFAOYSA-N	GYNWCVRNNLIQEB	COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1	COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1	1189987-27-6	1189987-27-6;METHYL 4-{[(4-BROMOPHENYL)CARBAMOYL]METHOXY}-6-METHYLQUINOLINE-2-CARBOXYLATE;methyl 4-(2-((4-bromophenyl)amino)-2-oxoethoxy)-6-methylquinoline-2-carboxylate;HMS3435N17;AKOS021690151;F3411-7655;methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate;Row102327	428.037169	2.7289600000000007	both	mcescaf	pluskal_nencka_mce_5000_H8_id
WOATUUQFEVHCLW-UHFFFAOYSA-N	WOATUUQFEVHCLW	COc1cc(S(=O)(=O)NC(C)C)c(-c2ccc(S(=O)(=O)NC(C)C)cc2)cc1	COc1cc(S(=O)(=O)NC(C)C)c(-c2ccc(S(=O)(=O)NC(C)C)cc2)cc1	N~2~,N~4~'-diisopropyl-4-methoxy[1,1'-biphenyl]-2,4'-disulfonamide	N~2~,N~4~'-diisopropyl-4-methoxy[1,1'-biphenyl]-2,4'-disulfonamide;1428152-82-2;AKOS016028270;AP-263/43479427;Z1725158618;Row216444	426.128314	1.67715	negative	mcescaf	pluskal_nencka_mce_5000_H8_id
YHYSJLUYRPLENU-UHFFFAOYSA-N	YHYSJLUYRPLENU	Cc1cc(C)nc(OC2CCC(NC(=O)CCc3c(C)onc3C)CC2)n1	Cc1cc(C)nc(OC2CCC(NC(=O)CCc3c(C)onc3C)CC2)n1	2034438-73-6	2034438-73-6;3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1r,4r)-4-[(4,6-dimethylpyrimidin-2-yl)oxy]cyclohexyl]propanamide;3-(3,5-dimethylisoxazol-4-yl)-N-((1r,4r)-4-((4,6-dimethylpyrimidin-2-yl)oxy)cyclohexyl)propanamide;AKOS025319094;F6485-1772;3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]propanamide;Row61873	372.216141	2.40132	both	mcescaf	pluskal_nencka_mce_5000_H8_id
BDHDNRUAWHWWRX-UHFFFAOYSA-N	BDHDNRUAWHWWRX	CCC(C)C(CO)NC(=O)c1cc(Nc2ncccn2)ccc1	CCC(C)C(CO)NC(=O)c1cc(Nc2ncccn2)ccc1	STL425960	STL425960;AKOS025260839;N-(1-hydroxy-3-methylpentan-2-yl)-3-(pyrimidin-2-ylamino)benzamide;Row194445	314.174276	1.5410699999999995	both	mcescaf	pluskal_nencka_mce_5000_H8_id
GRZWFVFYDQLABF-UHFFFAOYSA-N	GRZWFVFYDQLABF	CN(C)c1cncc(OC2CCN(S(=O)(=O)C3CC3)C2)n1	CN(C)c1cncc(OC2CCN(S(=O)(=O)C3CC3)C2)n1	2034335-49-2	2034335-49-2;6-((1-(cyclopropylsulfonyl)pyrrolidin-3-yl)oxy)-N,N-dimethylpyrazin-2-amine;6-(1-cyclopropylsulfonylpyrrolidin-3-yl)oxy-N,N-dimethylpyrazin-2-amine;6-{[1-(cyclopropanesulfonyl)pyrrolidin-3-yl]oxy}-N,N-dimethylpyrazin-2-amine;AKOS025319806;F6488-2815;Row61164	312.125612	-0.355119999999999	positive	mcescaf	pluskal_nencka_mce_5000_H8_id
BDZPGONHZYWFEU-UHFFFAOYSA-N	BDZPGONHZYWFEU	CCCn1c(-c2ccc(Br)cc2)nc2nc3ccccc3nc21	CCCn1c(-c2ccc(Br)cc2)nc2nc3ccccc3nc21	2-(4-bromophenyl)-1-propyl-1H-imidazo[4,5-b]quinoxaline	2-(4-bromophenyl)-1-propyl-1H-imidazo[4,5-b]quinoxaline;2-(4-bromophenyl)-3-propylimidazo[4,5-b]quinoxaline;848733-04-0;STL225272;AKOS025271499;AO-022/43392184;Row192314	366.048009	3.5821400000000025	positive	mcescaf	pluskal_nencka_mce_5000_H8_id
VJVWCZPBTWGZPW-UHFFFAOYSA-N	VJVWCZPBTWGZPW	N#Cc1nccnc1OC1CCN(C(=O)NC2CCCC2)C1	N#Cc1nccnc1OC1CCN(C(=O)NC2CCCC2)C1	2034397-82-3	2034397-82-3;3-((3-cyanopyrazin-2-yl)oxy)-N-cyclopentylpyrrolidine-1-carboxamide;3-[(3-cyanopyrazin-2-yl)oxy]-N-cyclopentylpyrrolidine-1-carboxamide;AKOS025319491;F6488-1025;3-(3-cyanopyrazin-2-yl)oxy-N-cyclopentylpyrrolidine-1-carboxamide;Row60696	301.153875	0.9364599999999998	positive	mcescaf	pluskal_nencka_mce_5000_H9_id
ZPXIXINNTGLNEI-UHFFFAOYSA-N	ZPXIXINNTGLNEI	N#CC1(CCc2ccccc2Br)CCN(S(=O)(=O)c2ccccc2)CC1	N#CC1(CCc2ccccc2Br)CCN(S(=O)(=O)c2ccccc2)CC1	1171674-83-1	1171674-83-1;1-(benzenesulfonyl)-4-[2-(2-bromophenyl)ethyl]piperidine-4-carbonitrile;4-(2-bromophenethyl)-1-(phenylsulfonyl)piperidine-4-carbonitrile;AKOS015957398;F2189-0068;Row101264	432.050711	4.213660000000003	missing	mcescaf	pluskal_nencka_mce_5000_H9_id
PHYGEFMGTWIIOB-UHFFFAOYSA-N	PHYGEFMGTWIIOB	COc1c(OC)cc(CNC(=O)N2CCC(Oc3nccnc3OC)C2)cc1	COc1c(OC)cc(CNC(=O)N2CCC(Oc3nccnc3OC)C2)cc1	N-(3,4-dimethoxybenzyl)-3-((3-methoxypyrazin-2-yl)oxy)pyrrolidine-1-carboxamide	N-(3,4-dimethoxybenzyl)-3-((3-methoxypyrazin-2-yl)oxy)pyrrolidine-1-carboxamide;AKOS025319623;F6488-1582;N-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carboxamide;2034399-07-8;Row71748	388.17467	-0.0390499999999975	positive	mcescaf	pluskal_nencka_mce_5000_H9_id
IZOQMVDCLMTZBW-UHFFFAOYSA-N	IZOQMVDCLMTZBW	COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1	STL566439	STL566439;AKOS037504847;AKOS037623757;3-(2-hydroxy-5-oxo-4,5-dihydro-3H-1,4-benzodiazepin-3-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide;Row194930	496.211055	2.51993	both	mcescaf	pluskal_nencka_mce_5000_H9_id
BNFQRZPDDUPFJK-UHFFFAOYSA-N	BNFQRZPDDUPFJK	Cc1n[nH]c(C)c1CCC(=O)N1CCC(Oc2nnccc2)C1	Cc1n[nH]c(C)c1CCC(=O)N1CCC(Oc2nnccc2)C1	2034207-87-7	2034207-87-7;3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-(pyridazin-3-yloxy)pyrrolidin-1-yl)propan-1-one;3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(pyridazin-3-yloxy)pyrrolidin-1-yl]propan-1-one;AKOS025319903;F6489-0365;3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)propan-1-one;Row61440	315.169525	0.8024999999999995	positive	mcescaf	pluskal_nencka_mce_5000_H9_id
NNAYMNHYZAAFQB-UHFFFAOYSA-N	NNAYMNHYZAAFQB	O=C(C1CCCN(c2c3nc4CCCCCn4c3ncn2)C1)N1CCCc2ccccc21	O=C(C1CCCN(c2c3nc4CCCCCn4c3ncn2)C1)N1CCCc2ccccc21	1-(1-{6H,7H,8H,9H,10H-AZEPINO[2,1-H]PURIN-4-YL}PIPERIDINE-3-CARBONYL)-1,2,3,4-TETRAHYDROQUINOLINE	1-(1-{6H,7H,8H,9H,10H-AZEPINO[2,1-H]PURIN-4-YL}PIPERIDINE-3-CARBONYL)-1,2,3,4-TETRAHYDROQUINOLINE;AKOS001926566;AKOS021943591;CCG-169179	430.24811	2.44944	positive	mcescaf	pluskal_nencka_mce_5000_H9_id
PWHOTJNEXJQENN-UHFFFAOYSA-N	PWHOTJNEXJQENN	O=C(NCC(O)c1ccc(-n2cccn2)cc1)c1noc2c1CCCC2	O=C(NCC(O)c1ccc(-n2cccn2)cc1)c1noc2c1CCCC2	2415566-07-1	2415566-07-1;N-{2-hydroxy-2-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;AKOS040701004;Row69796	352.15354	1.79365	both	mcescaf	pluskal_nencka_mce_5000_H9_id
YINNTOHBIGKREQ-UHFFFAOYSA-N	YINNTOHBIGKREQ	CC(C)SCc1nnc2sc(Cc3cccs3)nn12	CC(C)SCc1nnc2sc(Cc3cccs3)nn12	STL558956	STL558956;AKOS037516159;AO-365/43516194;3-[(propan-2-ylsulfanyl)methyl]-6-(thiophen-2-ylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;isopropyl [6-(2-thienylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl sulfide;Row203288	310.038059	3.101360000000001	positive	mcescaf	pluskal_nencka_mce_5000_H9_id
GIVFFIRQLQJVJL-UHFFFAOYSA-N	GIVFFIRQLQJVJL	O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1	O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1	1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-N-cyclohexyl-1H-1,2,3-triazole-4-carboxamide	1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-N-cyclohexyl-1H-1,2,3-triazole-4-carboxamide;2549026-38-0;AKOS040727420;F6782-3082;Row62559	381.216475	2.2798800000000004	both	mcescaf	pluskal_nencka_mce_5000_H10_id
GKJDMYLLYALWQQ-UHFFFAOYSA-N	GKJDMYLLYALWQQ	COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1	COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1	2,6-dimethoxy-N-{[3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl}benzamide	2,6-dimethoxy-N-{[3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl}benzamide;CBKinase1_007072;CBKinase1_019472;STK893125;AKOS000472738;2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide;AP-970/42784097;BRD-K18463455-001-01-3;N-(2,6-dimethoxybenzoyl)-N'-[3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]thiourea;Row226008	454.08818	1.2961399999999998	both	mcescaf	pluskal_nencka_mce_5000_H10_id
PPWSYXRVYARWHS-UHFFFAOYSA-N	PPWSYXRVYARWHS	COc1c(Cl)cc(OC)c(Nc2c3sccc3ncn2)c1	COc1c(Cl)cc(OC)c(Nc2c3sccc3ncn2)c1	N-(4-chloro-2,5-dimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine	N-(4-chloro-2,5-dimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;1060992-56-4;AKOS040727239;Row87183	321.033875	1.99104	positive	mcescaf	pluskal_nencka_mce_5000_H10_id
WMCRDNUXAYXOIV-UHFFFAOYSA-N	WMCRDNUXAYXOIV	COc1c(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C	COc1c(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C	1060225-99-1	1060225-99-1;N-cyclopropyl-2-[4-(4-methoxy-3,5-dimethylbenzenesulfonamido)phenyl]acetamide;AKOS024500613;VU0637496-1;F5190-0615;N-cyclopropyl-2-(4-(4-methoxy-3,5-dimethylphenylsulfonamido)phenyl)acetamide;Row94554	388.145678	1.81878	both	mcescaf	pluskal_nencka_mce_5000_H10_id
YFKNMTKRALCAPE-UHFFFAOYSA-N	YFKNMTKRALCAPE	Cc1nn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)cc1	Cc1nn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)cc1	2,6-bis(3-methyl-1H-pyrazol-1-yl)-4-(2-thienyl)pyridine	2,6-bis(3-methyl-1H-pyrazol-1-yl)-4-(2-thienyl)pyridine;2,6-bis(3-methylpyrazol-1-yl)-4-thiophen-2-ylpyridine;CHEMBL4901833;AP-314/41069412;Row218042	321.104816	2.9288800000000013	positive	mcescaf	pluskal_nencka_mce_5000_H10_id
LWIQWPLXBPDEOY-UHFFFAOYSA-N	LWIQWPLXBPDEOY	c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1	c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1	N-CYCLOHEXYL-4-(5-CYCLOPROPYL-1,3,4-OXADIAZOL-2-YL)PHTHALAZIN-1-AMINE	N-CYCLOHEXYL-4-(5-CYCLOPROPYL-1,3,4-OXADIAZOL-2-YL)PHTHALAZIN-1-AMINE;AKOS024446555	335.17461	3.058040000000001	both	mcescaf	pluskal_nencka_mce_5000_H10_id
NNYIRDJOXSCVJS-UHFFFAOYSA-N	NNYIRDJOXSCVJS	CCOc1cc2c(cc1)nc(NC1OC(=O)c3c1ccc(OC)c3OC)s2	CCOc1cc2c(cc1)nc(NC1OC(=O)c3c1ccc(OC)c3OC)s2	3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-6,7-dimethoxy-2-benzofuran-1(3H)-one	3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-6,7-dimethoxy-2-benzofuran-1(3H)-one;Oprea1_111327;STK533358;AKOS005465480;3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one;AK-968/40162763;SR-01000510733;SR-01000510733-1;3-[(6-ETHOXY-1,3-BENZOTHIAZOL-2-YL)AMINO]-6,7-DIMETHOXY-1(3H)-ISOBENZOFURANONE;Row157311	386.093643	1.68762	missing	mcescaf	pluskal_nencka_mce_5000_H10_id
KYULBSHJIYUZCN-UHFFFAOYSA-N	KYULBSHJIYUZCN	Cc1c(Nc2nc(CN3C(=O)CCC3=O)cs2)cncc1	Cc1c(Nc2nc(CN3C(=O)CCC3=O)cs2)cncc1	2034316-34-0	"2034316-34-0;Row61420;1-((2-((4-methylpyridin-3-yl)amino)thiazol-4-yl)methyl)pyrrolidine-2,5-dione hydrochloride;1-({2-[(4-methylpyridin-3-yl)amino]-1,3-thiazol-4-yl}methyl)pyrrolidine-2,5-dione hydrochloride;AKOS026690437;F6477-5326;""1-[[2-[(4-methylpyridin-3-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidine-2,5-dione;hydrochloride"""	302.083747	1.3684799999999997	both	mcescaf	pluskal_nencka_mce_5000_H10_id
CXJYZINHIDPFBB-UHFFFAOYSA-N	CXJYZINHIDPFBB	CSc1nc(-c2nc(SC)c3CCCCCc3c2)cnn1	CSc1nc(-c2nc(SC)c3CCCCCc3c2)cnn1	AO-040/41077077	AO-040/41077077;1-(methylsulfanyl)-3-[3-(methylsulfanyl)-1,2,4-triazin-5-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine;Row195079	318.097289	2.940840000000001	positive	mcescaf	pluskal_nencka_mce_5000_H11_id
HGFNBKQWNBYIGG-UHFFFAOYSA-N	HGFNBKQWNBYIGG	Cc1ccc(-c2csc3c2ncn(Cc2ccccn2)c3=O)cc1	Cc1ccc(-c2csc3c2ncn(Cc2ccccn2)c3=O)cc1	7-(4-METHYLPHENYL)-3-[(PYRIDIN-2-YL)METHYL]-3H,4H-THIENO[3,2-D]PYRIMIDIN-4-ONE	7-(4-METHYLPHENYL)-3-[(PYRIDIN-2-YL)METHYL]-3H,4H-THIENO[3,2-D]PYRIMIDIN-4-ONE;AKOS021936793	333.093583	3.8587500000000015	positive	mcescaf	pluskal_nencka_mce_5000_H11_id
BGOXNFZGFWMHTG-ZEQRLZLVSA-N	BGOXNFZGFWMHTG	c1ccc(CC2COC(c3cccc(-c4nc(C5=NC(Cc6ccccc6)CO5)ccc4)n3)=N2)cc1	c1ccc(C[C@H]2COC(c3cccc(-c4nc(C5=N[C@@H](Cc6ccccc6)CO5)ccc4)n3)=N2)cc1	2088982-18-5	2088982-18-5;6,6'-Bis((S)-4-benzyl-4,5-dihydrooxazol-2-yl)-2,2'-bipyridine;(S,S)-BIPYBOX-BN;6,6'-Bis[(4S)-4,5-dihydro-4-(phenylmethyl)-2-oxazolyl]-2,2'-bipyridine;AKOS040768499;BS-45276;CS-0097717;E75002;(4S)-4-benzyl-2-[6-[6-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole;(4S)-4-benzyl-2-[6-[6-[(4S)-4-benzyl-4,5-dihydrooxazol-2-yl]-2-pyridyl]-2-pyridyl]-4,5-dihydrooxazole	474.205576	4.320940000000004	missing	mcescaf	pluskal_nencka_mce_5000_H11_id
XPAISTXWPBHIMZ-UHFFFAOYSA-N	XPAISTXWPBHIMZ	CCOC(=O)c1c(C(F)(F)F)nc(Br)s1	CCOC(=O)c1c(C(F)(F)F)nc(Br)s1	72850-79-4	72850-79-4;Ethyl 2-bromo-4-(trifluoromethyl)thiazole-5-carboxylate;Ethyl 2-Bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;MFCD08166749;ethyl 2-bromo-4-trifluoromethylthiazole-5-carboxylate;2-bromo-4-(trifluoromethyl)thiazole-5-carboxylic acid ethyl ester;5-Thiazolecarboxylic acid, 2-bromo-4-(trifluoromethyl)-, ethyl ester;SCHEMBL299362;AMY310;DTXSID20534554;2-Bromo-4-trifluoromethyl-thiazole-5-carboxylic acid ethyl ester;AKOS005072668;AB43576;AC-7165;FC-0727;SY004495;BB 0259738;CS-0067908;FT-0602646;EN300-339441;A816888;A866192;J-520716;Ethyl 2-Bromo-4-Trifluoromethyl-5-Thiazolecarboxylate;Ethyl2-bromo-4-(trifluoromethyl)thiazole-5-carboxylate;ethyl 2-bromo-4-trifluoromethyl-1,3-thiazole-5-carboxylate;2-Bromo-4-trifluoromethylthiazole-5-carboxylic acid ethyl ester;2-bromo-4-(trifluoromethyl)-5-thiazolecarboxylic acid ethyl ester;5-Thiazolecarboxylicacid,2-bromo-4-(trifluoromethyl)-,ethyl ester;ethyl 2-bromanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate	302.917646	2.991680000000001	missing	mcescaf	pluskal_nencka_mce_5000_H11_id
DKFALSOLCIKVQC-UHFFFAOYSA-N	DKFALSOLCIKVQC	Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1	Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1	AK-777/37037039	AK-777/37037039;2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile;3-cyano-2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]sulfanyl}-6-methyl-4,4'-bipyridine;Row142854	363.115381	2.8626700000000014	positive	mcescaf	pluskal_nencka_mce_5000_H11_id
WJHWRLHJOZLNAV-UHFFFAOYSA-N	WJHWRLHJOZLNAV	CCc1nccn1S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)n3ccnc3CC)cc2)cc1	CCc1nccn1S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)n3ccnc3CC)cc2)cc1	bis{4-[(2-ethyl-1H-imidazol-1-yl)sulfonyl]phenyl} ether	bis{4-[(2-ethyl-1H-imidazol-1-yl)sulfonyl]phenyl} ether;1206092-98-9;AKOS005140815;AP-263/43503764;Z991556768;Row217777	486.103162	2.22044	both	mcescaf	pluskal_nencka_mce_5000_H11_id
SVRBVAGZOMOUJS-UHFFFAOYSA-N	SVRBVAGZOMOUJS	O=C(CSCc1ccccc1Cl)NC1CC2CCC1C2	O=C(CSCc1ccccc1Cl)NC1CC2CCC1C2	N-bicyclo[2.2.1]hept-2-yl-2-[(2-chlorobenzyl)sulfanyl]acetamide	N-bicyclo[2.2.1]hept-2-yl-2-[(2-chlorobenzyl)sulfanyl]acetamide;Cambridge id 6474439;SCHEMBL4209041;AB00108625-01;AH-487/15275027;SR-01000235453;SR-01000235453-1;N-(2-bicyclo[2.2.1]heptanyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide;Row135465	309.095413	3.8232900000000014	positive	mcescaf	pluskal_nencka_mce_5000_H11_id
AMEWZCMTSIONOX-UHFFFAOYSA-N	AMEWZCMTSIONOX	c1ccc(-c2nc3ccccc3c(CCC3CCNCC3)c2)cc1	c1ccc(-c2nc3ccccc3c(CCC3CCNCC3)c2)cc1	Pipequaline	Pipequaline;77472-98-1;PK-8165;Pipequaline [INN];2-Phenyl-4-[2-(4-Piperidinyl)Ethyl]Quinoline;2-phenyl-4-(2-piperidin-4-ylethyl)quinoline;2-Phenyl-4-(2-(4-piperidyl)ethyl)quinoline;2-phenyl-4-[2-(piperidin-4-yl)ethyl]quinoline;J3S205V4I2;2-Phenyl-4-(2-(piperidin-4-yl)ethyl)quinoline;Quinoline, 2-phenyl-4-(2-(4-piperidinyl)ethyl)-;Quinoline, 2-phenyl-4-[2-(4-piperidinyl)ethyl]-;Pipequalinum [Latin];Pipequalina [Spanish];Pipequalina;Pipequalinum;2-phenyl-4-[2-(4-piperidyl)-ethyl]quinoline;2-PHENYL-4-(2-(4-PIPERIDYL)-ETHYL)QUINOLINE;UNII-J3S205V4I2;PIPEQUALINE [MART.];SCHEMBL2110227;CHEMBL2105206;DTXSID20228183;AMY10840;BCP19330;CDA47298;EX-A1218;MFCD00866983;AKOS028110703;45319RP;CS-6386;DB13991;AC-36836;AS-66087;HY-100140;2-phenyl-4-[2-(4-piperidyl)ethyl] quinoline;2-phenyl-4-[2-(4-piperidyl)-ethyl]-quinoline;Q7197283	316.193949	3.970850000000003	positive	mcescaf	pluskal_nencka_mce_5000_H11_id
JEEBSJBWDSSAAJ-UHFFFAOYSA-N	JEEBSJBWDSSAAJ	O=C(NCC1CCN(C2CCCC2)CC1)Nc1ccccc1Cl	O=C(NCC1CCN(C2CCCC2)CC1)Nc1ccccc1Cl	1208891-19-3	1208891-19-3;1-(2-chlorophenyl)-3-((1-cyclopentylpiperidin-4-yl)methyl)urea;3-(2-chlorophenyl)-1-[(1-cyclopentylpiperidin-4-yl)methyl]urea;1-(2-chlorophenyl)-3-[(1-cyclopentylpiperidin-4-yl)methyl]urea;F5833-1179;AKOS024521184;VU0522772-1;Row73113	335.17644	3.735490000000002	both	mcescaf	pluskal_nencka_mce_5000_H12_id
DQZYAERRYSISAC-UHFFFAOYSA-N	DQZYAERRYSISAC	CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1	CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1	SMR000029957	SMR000029957;ethyl 1-(1-cyclohexyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperidine-4-carboxylate;MLS000094370;ethyl 1-(3-cyclohexyl-2,4-dioxo-1H-pyrimidin-6-yl)piperidine-4-carboxylate;863588-17-4;CHEMBL1572062;BDBM74637;cid_3243367;HMS2182J06;AKOS002051866;SR-01000140509;SR-01000140509-1;F0693-1027;1-(3-cyclohexyl-2,4-diketo-1H-pyrimidin-6-yl)isonipecotic acid ethyl ester;1-(3-cyclohexyl-2,4-dioxo-1H-pyrimidin-6-yl)-4-piperidinecarboxylic acid ethyl ester;ethyl 1-[3-cyclohexyl-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]piperidine-4-carboxylate;Row77521	349.200156	3.240470000000001	both	mcescaf	pluskal_nencka_mce_5000_H12_id
SDWRPOYPDHLYLT-UHFFFAOYSA-N	SDWRPOYPDHLYLT	Cc1cc(C)c(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)cc1	Cc1cc(C)c(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)cc1	1-(2,4-dimethylbenzoyl)-3-({5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}oxy)azetidine	1-(2,4-dimethylbenzoyl)-3-({5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}oxy)azetidine;2097869-44-6;(2,4-dimethylphenyl)-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]methanone;AKOS032467885;F6560-1371;Row70632	337.153875	1.0574999999999997	negative	mcescaf	pluskal_nencka_mce_5000_H12_id
QMPPAKDZBNMJEV-UHFFFAOYSA-N	QMPPAKDZBNMJEV	Cn1ncc2c(NCCO)nc(Nc3cc(F)c(F)cc3)nc21	Cn1ncc2c(NCCO)nc(Nc3cc(F)c(F)cc3)nc21	2-((6-((3,4-difluorophenyl)amino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)ethanol	2-((6-((3,4-difluorophenyl)amino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)ethanol;897758-27-9;2-({6-[(3,4-difluorophenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol;CHEMBL3989175;STK890758;AKOS002311203;2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol;F2031-0964;Row78529	320.119716	0.2190499999999996	both	mcescaf	pluskal_nencka_mce_5000_H12_id
ABAUQTFGZFERHJ-UHFFFAOYSA-N	ABAUQTFGZFERHJ	O=C1CC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CN1c1cc2c(cc1)OCCO2	O=C1CC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CN1c1cc2c(cc1)OCCO2	941919-82-0	941919-82-0;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one;1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one;AKOS021724084;VU0513771-1;F3222-0670;Row90137	431.109291	2.25223	positive	mcescaf	pluskal_nencka_mce_5000_H12_id
FCBGHVSDXYGNQG-UHFFFAOYSA-N	FCBGHVSDXYGNQG	Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1	Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1	1,4-bis[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepane	1,4-bis[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepane;1,1'-(1,4-diazepane-1,4-diyl)bis[2-(4-chloro-2-methylphenoxy)propan-1-one];MLS000325084;Oprea1_468437;CHEMBL1401288;HMS2294O24;STK424828;AKOS003306515;AKOS022166616;2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one;SMR000159451;MLS000325084-02;Row153925	492.158263	3.8717000000000033	both	mcescaf	pluskal_nencka_mce_5000_H12_id
NMHWRRODCXZEEL-UHFFFAOYSA-N	NMHWRRODCXZEEL	NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1	NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1	1185091-81-9	1185091-81-9;1-(3-(4-(piperidin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanoyl)piperidine-4-carboxamide;1-{3-[4-(PIPERIDIN-1-YL)-[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-1-YL]PROPANOYL}PIPERIDINE-4-CARBOXAMIDE;CHEMBL4547746;AKOS021945888;VU0618829-1;F3398-1053;1-[3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanoyl]piperidine-4-carboxamide	435.238273	0.8463500000000002	positive	mcescaf	pluskal_nencka_mce_5000_H12_id
XTNGUQKDFGDXSJ-PFKOEMKTSA-N	XTNGUQKDFGDXSJ	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	(2R,3R,4R,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol	(2R,3R,4R,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;1589590-87-3;(2R,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;Canagliflozin alpha-Isomer;CHEMBL4777815;SCHEMBL17180399;CS-M2367;EX-A2961-4;D77465;(1R)-1,5-Anhydro-1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-D-glucitol	444.140673	2.36946	negative	mcescaf	pluskal_nencka_mce_5000_H12_id
DECSQKCXYRMILS-UHFFFAOYSA-N	DECSQKCXYRMILS	O=S(=O)(C1CC1)N1CCC(c2ccc3cccnc3n2)CC1	O=S(=O)(C1CC1)N1CCC(c2ccc3cccnc3n2)CC1	2-[1-(cyclopropanesulfonyl)piperidin-4-yl]-1,8-naphthyridine	2-[1-(cyclopropanesulfonyl)piperidin-4-yl]-1,8-naphthyridine;2640953-26-8;AKOS040869738;Row65512	317.119798	1.81827	positive	mcescaf	pluskal_nencka_mce_5000_H13_id
DHMYLNRZDXBYNT-ZVHZXABRSA-N	DHMYLNRZDXBYNT	Cc1ccc(-c2ccc(C=NNC3=NC(=O)C(Cc4cccc(C)c4)S3)o2)cc1	Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)C(Cc4cccc(C)c4)S3)o2)cc1	Row124886	Row124886	403.135448	4.1287800000000034	positive	mcescaf	pluskal_nencka_mce_5000_H13_id
IOFPSMUSWARDPL-UHFFFAOYSA-N	IOFPSMUSWARDPL	Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1	Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1	2640814-48-6	2640814-48-6;8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4',6'-dimethyl-8-azaspiro[bicyclo[3.2.1]octane-3,2'-morpholin]-5'-one;AKOS040870073;Row79401	383.151492	1.0054099999999997	positive	mcescaf	pluskal_nencka_mce_5000_H13_id
FBQQLZIKUSJPOV-UHFFFAOYSA-N	FBQQLZIKUSJPOV	Cc1nnc(-c2c(C)n(CC(=O)Nc3c(C)cc(Br)cc3)c(C)c2)o1	Cc1nnc(-c2c(C)n(CC(=O)Nc3c(C)cc(Br)cc3)c(C)c2)o1	N-(4-bromo-2-methylphenyl)-2-[2,5-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-1-yl]acetamide	N-(4-bromo-2-methylphenyl)-2-[2,5-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-1-yl]acetamide;AKOS021873048	402.069138	3.1935100000000016	both	mcescaf	pluskal_nencka_mce_5000_H13_id
VSXLVPFTYMWXKJ-UHFFFAOYSA-N	VSXLVPFTYMWXKJ	Cc1nc2ncnn2c(N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1	Cc1nc2ncnn2c(N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1	AKOS040727180	AKOS040727180;F6764-5031;4'-methyl-8-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-8-azaspiro[bicyclo[3.2.1]octane-3,2'-morpholine]-5'-one;Row77157	342.180424	0.1417900000000007	positive	mcescaf	pluskal_nencka_mce_5000_H13_id
AXJLSBXWFDATBZ-UHFFFAOYSA-N	AXJLSBXWFDATBZ	Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1	Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1	MLS000324621	MLS000324621;SMR000161297;3-amino-N-[4-(2-fluorophenyl)-2,5-dioxo-1-piperazinyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;cid_990362;CHEMBL1507834;BDBM74785;HMS2182L12;3-amino-N-[4-(2-fluorophenyl)-2,5-dioxopiperazin-1-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[4-(2-fluorophenyl)-2,5-diketo-piperazino]-4,6-dimethyl-thieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[4-(2-fluorophenyl)-2,5-dioxo-1-piperazinyl]-4,6-dimethyl-2-thieno[2,3-b]pyridinecarboxamide;3-azanyl-N-[4-(2-fluorophenyl)-2,5-bis(oxidanylidene)piperazin-1-yl]-4,6-dimethyl-thieno[2,3-b]pyridine-2-carboxamide;Row203883	427.111439	0.8008700000000005	both	mcescaf	pluskal_nencka_mce_5000_H13_id
OKJHMWZAFZQHIL-UHFFFAOYSA-N	OKJHMWZAFZQHIL	CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1	CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1	941964-61-0	941964-61-0;N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]naphthalene-2-carboxamide;N-(2-(dimethylamino)-2-(4-fluorophenyl)ethyl)-2-naphthamide;AKOS024474560;VU0504401-1;F2880-0915;Row97512	336.163792	3.473760000000002	positive	mcescaf	pluskal_nencka_mce_5000_H13_id
BDGAFOFFHLDFCS-UHFFFAOYSA-N	BDGAFOFFHLDFCS	CCCCCc1c(CCCC)c(-c2ccco2)c(C#N)c(N)n1	CCCCCc1c(CCCC)c(-c2ccco2)c(C#N)c(N)n1	2-amino-5-butyl-4-(furan-2-yl)-6-pentylpyridine-3-carbonitrile	2-amino-5-butyl-4-(furan-2-yl)-6-pentylpyridine-3-carbonitrile;5403-72-5;MLS000527633;2-amino-5-butyl-4-(2-furyl)-6-pentylnicotinonitrile;2-Amino-5-butyl-4-furan-2-yl-6-pentyl-nicotinonitrile;CHEMBL1332963;DTXSID90365493;HMS2329N24;CCG-15717;STL308427;AKOS000558917;SMR000118107;AK-968/10638058;SR-01000406485;SR-01000406485-1;BRD-K07748066-001-07-8;Row148304	311.199762	3.9460200000000025	positive	mcescaf	pluskal_nencka_mce_5000_H13_id
IYSIWQVPGLLSSE-UHFFFAOYSA-N	IYSIWQVPGLLSSE	COc1cc(OC)cc(CSc2ncc(CO)n2Cc2ccc(F)cc2)c1	COc1cc(OC)cc(CSc2ncc(CO)n2Cc2ccc(F)cc2)c1	899955-91-0	899955-91-0;(2-((3,5-dimethoxybenzyl)thio)-1-(4-fluorobenzyl)-1H-imidazol-5-yl)methanol;(2-{[(3,5-dimethoxyphenyl)methyl]sulfanyl}-1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl)methanol;AKOS024475251;VU0505061-1;F2883-0352;[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol;Row86779	388.125692	2.675340000000001	both	mcescaf	pluskal_nencka_mce_5000_H14_id
DXDLIIDZIXKUMQ-LGJNPRDNSA-N	DXDLIIDZIXKUMQ	O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NN=Cc1ccc(F)cc1	O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(F)cc1	2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide	2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide;4-chloro-N-(2-chlorobenzyl)-N-{2-[2-(4-fluorobenzylidene)hydrazino]-2-oxoethyl}benzenesulfonamide;Row183546	493.042996	4.256270000000003	both	mcescaf	pluskal_nencka_mce_5000_H14_id
GZNVOMWIPLIKDM-UHFFFAOYSA-N	GZNVOMWIPLIKDM	CC(C)CC(=O)N1CCc2c1ccc(CNC(=O)c1ccnn1C)c2	CC(C)CC(=O)N1CCc2c1ccc(CNC(=O)c1ccnn1C)c2	1-METHYL-N-{[1-(3-METHYLBUTANOYL)-2,3-DIHYDRO-1H-INDOL-5-YL]METHYL}-1H-PYRAZOLE-5-CARBOXAMIDE	1-METHYL-N-{[1-(3-METHYLBUTANOYL)-2,3-DIHYDRO-1H-INDOL-5-YL]METHYL}-1H-PYRAZOLE-5-CARBOXAMIDE;AKOS021866961	340.189926	1.74056	both	mcescaf	pluskal_nencka_mce_5000_H14_id
RPFBJVLQZHTTLK-KOEQRZSOSA-N	RPFBJVLQZHTTLK	Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NN=Cc3cccc4ccccc34)CC2)cc1	Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1	Row111065	Row111065	450.172562	1.95897	both	mcescaf	pluskal_nencka_mce_5000_H14_id
AROKGTQFWQWMQX-UHFFFAOYSA-N	AROKGTQFWQWMQX	O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1	O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1	1-({1-[(3-CHLOROPHENYL)METHYL]-1H-INDOL-2-YL}METHYL)-N-CYCLOPROPYLPIPERIDINE-4-CARBOXAMIDE	1-({1-[(3-CHLOROPHENYL)METHYL]-1H-INDOL-2-YL}METHYL)-N-CYCLOPROPYLPIPERIDINE-4-CARBOXAMIDE;AKOS005012005	421.19209	4.295760000000003	positive	mcescaf	pluskal_nencka_mce_5000_H14_id
GACTVVAPZJSNSL-UHFFFAOYSA-N	GACTVVAPZJSNSL	COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1	COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1	921784-90-9	921784-90-9;N-(2-(2-methoxyphenyl)-4-oxo-4H-chromen-6-yl)picolinamide;N-[2-(2-methoxyphenyl)-4-oxo-4H-chromen-6-yl]pyridine-2-carboxamide;AKOS024628797;F2211-0102;N-[2-(2-methoxyphenyl)-4-oxochromen-6-yl]pyridine-2-carboxamide;Row96471	372.111007	3.3096200000000016	positive	mcescaf	pluskal_nencka_mce_5000_H14_id
WPRZZWNXZYHQMT-UHFFFAOYSA-N	WPRZZWNXZYHQMT	CCNc1nc(N2CCN(C(=O)CC(C)C)CC2)nc(C)c1	CCNc1nc(N2CCN(C(=O)CC(C)C)CC2)nc(C)c1	1-{4-[4-(ETHYLAMINO)-6-METHYLPYRIMIDIN-2-YL]PIPERAZIN-1-YL}-3-METHYLBUTAN-1-ONE	1-{4-[4-(ETHYLAMINO)-6-METHYLPYRIMIDIN-2-YL]PIPERAZIN-1-YL}-3-METHYLBUTAN-1-ONE;1-(4-(4-(ethylamino)-6-methylpyrimidin-2-yl)piperazin-1-yl)-3-methylbutan-1-one;HMS3525K07;AKOS005010706;F2075-0007	305.22156	1.0955899999999996	positive	mcescaf	pluskal_nencka_mce_5000_H14_id
ZNSMWDUCJMRWMS-UHFFFAOYSA-N	ZNSMWDUCJMRWMS	Cn1c(=O)c2c(n(C)c(Sc3ccccc3C(=O)O)n2)n(C)c1=O	Cn1c(=O)c2c(n(C)c(Sc3ccccc3C(=O)O)n2)n(C)c1=O	2-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]benzoic acid	2-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]benzoic acid;Oprea1_622717;AI-204/31716010;2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzoic acid;Row139038	346.073576	1.92073	both	mcescaf	pluskal_nencka_mce_5000_H14_id
HWSDOIOSLOYVET-UHFFFAOYSA-N	HWSDOIOSLOYVET	O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F	O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F	862811-27-6	862811-27-6;2-fluoro-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)benzamide;2-fluoro-N-(4-(imidazo[1,2-a]pyrimidin-2-yl)phenyl)benzamide;2-fluoro-N-(4-{imidazo[1,2-a]pyrimidin-2-yl}phenyl)benzamide;F0657-0360;CHEMBL1475098;HMS1901C06;AKOS001578521;NCGC00135468-01;G856-0393	332.107339	2.758150000000001	positive	mcescaf	pluskal_nencka_mce_5000_H15_id
YDLQZXXANBJEEO-UHFFFAOYSA-N	YDLQZXXANBJEEO	O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1	O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1	HMS3510P05	HMS3510P05;AKOS004992988;N-cyclohexyl-1-[2-(2-thienyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-4-carboxamide;N-cyclohexyl-1-[2-(thiophen-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-4-carboxamide	409.193631	3.1482600000000014	both	mcescaf	pluskal_nencka_mce_5000_H15_id
WJUYRENXUVYLQD-UHFFFAOYSA-N	WJUYRENXUVYLQD	CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1	CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1	612522-91-5	612522-91-5;3-propyl-1-[(pyridin-3-ylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-propyl-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile;11-propyl-13-{[(pyridin-3-yl)methyl]amino}-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile;3-propyl-1-((pyridin-3-ylmethyl)amino)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile;HMS1687F01;STK101385;AKOS000561538;UPCMLD0ENAT5752246:001;SR-01000908703;SR-01000908703-1;Z57148985;F1405-0156;3-propyl-1-[(3-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile;3-PROPYL-1-[(3-PYRIDYLMETHYL)AMINO]PYRIDO[1,2-A][1,3]BENZIMIDAZOL-4-YL CYANIDE;Row99544	341.164046	3.1314100000000016	both	mcescaf	pluskal_nencka_mce_5000_H15_id
LTZMZVNKGSZTKP-UHFFFAOYSA-N	LTZMZVNKGSZTKP	CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cc(Br)ccc3)C(=O)C12	CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cc(Br)ccc3)C(=O)C12	ethyl 5-(3-bromophenyl)-4,6-dioxo-6a-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate	ethyl 5-(3-bromophenyl)-4,6-dioxo-6a-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate;MLS000702190;CHEMBL1906424;HMS2511J24;ethyl 5-(3-bromophenyl)-4,6-dioxo-6a-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate;SMR000229393;Row196810	441.032418	1.92098	negative	mcescaf	pluskal_nencka_mce_5000_H15_id
OVVXBTVZDTYCKV-UHFFFAOYSA-N	OVVXBTVZDTYCKV	O=c1oc(-c2cc(-n3c(=O)c4ccccc4c4ccccc4c3=O)ccc2)nc2ccccc12	O=c1oc(-c2cc(-n3c(=O)c4ccccc4c4ccccc4c3=O)ccc2)nc2ccccc12	6-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-5H-dibenzo[c,e]azepine-5,7(6H)-dione	6-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-5H-dibenzo[c,e]azepine-5,7(6H)-dione;6-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzo[d][2]benzazepine-5,7-dione;294892-42-5;Oprea1_101212;STK055297;AKOS001628895;AN-979/14032002;SR-01000441707;SR-01000441707-1;Row190255	444.111007	5.516880000000004	missing	mcescaf	pluskal_nencka_mce_5000_H15_id
OGTRRCGCOWVTNK-UHFFFAOYSA-N	OGTRRCGCOWVTNK	CC(C)(C)C(=O)COC(=O)c1cc2c(cc1)C(=O)N(c1c(Cl)ccc(C(F)(F)F)c1)C2=O	CC(C)(C)C(=O)COC(=O)c1cc2c(cc1)C(=O)N(c1c(Cl)ccc(C(F)(F)F)c1)C2=O	3,3-dimethyl-2-oxobutyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-5-isoindolinecarboxylate	3,3-dimethyl-2-oxobutyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-5-isoindolinecarboxylate;AK-918/41779613;STK258047;AKOS003296131;(3,3-dimethyl-2-oxobutyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;3,3-dimethyl-2-oxobutyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate;Row146730	467.074735	4.331950000000004	missing	mcescaf	pluskal_nencka_mce_5000_H15_id
RIHKIVILVWMRSX-UHFFFAOYSA-N	RIHKIVILVWMRSX	CCOc1ccc(N2C(=O)CC(N3CCCC4CCCCC43)C2=O)cc1	CCOc1ccc(N2C(=O)CC(N3CCCC4CCCCC43)C2=O)cc1	3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione	3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione;SR-01000500805;SR-01000500805-1;1-(4-ethoxyphenyl)-3-octahydro-1(2H)-quinolinyl-2,5-pyrrolidinedione;Row189667	356.209993	2.52878	positive	mcescaf	pluskal_nencka_mce_5000_H15_id
BPRHNYWEZNJZGX-UHFFFAOYSA-N	BPRHNYWEZNJZGX	O=C(NCc1nc2ccccc2[nH]1)c1nn2cc(C3CC3)nc2cc1	O=C(NCc1nc2ccccc2[nH]1)c1nn2cc(C3CC3)nc2cc1	N-[(1H-1,3-benzodiazol-2-yl)methyl]-2-cyclopropylimidazo[1,2-b]pyridazine-6-carboxamide	N-[(1H-1,3-benzodiazol-2-yl)methyl]-2-cyclopropylimidazo[1,2-b]pyridazine-6-carboxamide;2640842-65-3;AKOS040873004;Row89118	332.138559	1.60624	both	mcescaf	pluskal_nencka_mce_5000_H15_id
BAKZBKUTIPQBKL-UHFFFAOYSA-N	BAKZBKUTIPQBKL	Cc1nc(CSc2c3c(C)c(C)sc3ncn2)cs1	Cc1nc(CSc2c3c(C)c(C)sc3ncn2)cs1	690960-46-4	690960-46-4;5,6-dimethyl-4-(((2-methylthiazol-4-yl)methyl)thio)thieno[2,3-d]pyrimidine;4-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)methyl]-2-methyl-1,3-thiazole;CBKinase1_004571;CBKinase1_016971;AKOS000812473;5,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidine;SR-01000272507;SR-01000272507-1;BRD-K77418150-001-01-3;Z20229953;F3394-0596;Row76132	307.02716	3.610090000000002	positive	mcescaf	pluskal_nencka_mce_5000_H16_id
CWRTUKNDLFGPJO-UHFFFAOYSA-N	CWRTUKNDLFGPJO	COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC	COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC	STK665926	STK665926;AKOS005536471;AO-080/43441556;3-(2,3-dimethoxyphenyl)-N-(2-oxo-1,2,3,4-tetrahydro-3-quinolinyl)propanamide;3-(2,3-dimethoxyphenyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanamide;Row196412	354.157957	0.9011499999999996	both	mcescaf	pluskal_nencka_mce_5000_H16_id
ONTILCBPUGKAPK-UHFFFAOYSA-N	ONTILCBPUGKAPK	CC(C)c1noc(C2(NC(=O)CCC3CCCC3)CCCCC2)n1	CC(C)c1noc(C2(NC(=O)CCC3CCCC3)CCCCC2)n1	1341007-02-0	1341007-02-0;3-cyclopentyl-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl}propanamide;3-cyclopentyl-N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)cyclohexyl]propanamide;3-cyclopentyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]propanamide;3-Cyclopentyl-N-(1-(3-isopropyl-1,2,4-oxadiazol-5-yl)cyclohexyl)propanamide;AKOS025225150;3-CYCLOPENTYL-N~1~-[1-(3-ISOPROPYL-1,2,4-OXADIAZOL-5-YL)CYCLOHEXYL]PROPANAMIDE;Row86867	333.241627	4.329580000000004	missing	mcescaf	pluskal_nencka_mce_5000_H16_id
NZJRKZFTKAPINZ-UHFFFAOYSA-N	NZJRKZFTKAPINZ	CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2	CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2	515866-34-9	515866-34-9;7,7-DIMETHYL-1-(((2-PYRIDYLAMINO)SULFONYL)METHYL)BICYCLO[2.2.1]HEPTAN-2-ONE;1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}-N-(pyridin-2-yl)methanesulfonamide;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pyridin-2-ylmethanesulfonamide;AKOS001437835;AKOS016309598;MS-8984;AO-548/40950171;Z55456918;(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)-N-(2-pyridinyl)methanesulfonamide;Row206340	308.119463	1.83809	both	mcescaf	pluskal_nencka_mce_5000_H16_id
CCFSCWGIZHZTRE-UHFFFAOYSA-N	CCFSCWGIZHZTRE	O=C(c1cc(OC2CCOC2)ncc1)N1CCC(Oc2nccnc2)CC1	O=C(c1cc(OC2CCOC2)ncc1)N1CCC(Oc2nccnc2)CC1	1904343-40-3	1904343-40-3;2-({1-[2-(oxolan-3-yloxy)pyridine-4-carbonyl]piperidin-4-yl}oxy)pyrazine;(4-(pyrazin-2-yloxy)piperidin-1-yl)(2-((tetrahydrofuran-3-yl)oxy)pyridin-4-yl)methanone;AKOS025346544;F6475-1490;[2-(oxolan-3-yloxy)pyridin-4-yl]-(4-pyrazin-2-yloxypiperidin-1-yl)methanone;Row64485	370.164105	0.7433699999999996	positive	mcescaf	pluskal_nencka_mce_5000_H16_id
ASMIWSROBAYRCK-UHFFFAOYSA-N	ASMIWSROBAYRCK	COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12	COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12	866345-50-8	866345-50-8;N-(3-methoxypropyl)-3-phenyl-[1,2,3]triazolo[1,5-a]quinazolin-5-amine;CHEMBL1609607;HMS1833K05;N-(3-methoxypropyl)-3-phenyltriazolo[1,5-a]quinazolin-5-amine;CCG-72156;AKOS001836176;NCGC00111531-01;SR-01000133637;SR-01000133637-1;C680-0015;N-(3-METHOXYPROPYL)-N-(3-PHENYL[1,2,3]TRIAZOLO[1,5-A]QUINAZOLIN-5-YL)AMINE;Row102324	333.15896	1.9896400000000003	both	mcescaf	pluskal_nencka_mce_5000_H16_id
YXAKEYNASIPRKW-UHFFFAOYSA-N	YXAKEYNASIPRKW	Cc1c(F)c(N2CCN(S(=O)(=O)c3cn(C)nc3)CC2)ncn1	Cc1c(F)c(N2CCN(S(=O)(=O)c3cn(C)nc3)CC2)ncn1	2380062-15-5	2380062-15-5;5-fluoro-4-methyl-6-{4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl}pyrimidine;AKOS039023033;5-Fluoro-4-methyl-6-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine;Row61819	340.111773	-0.3748099999999996	positive	mcescaf	pluskal_nencka_mce_5000_H16_id
HHFCUJIRJYOZNE-UHFFFAOYSA-N	HHFCUJIRJYOZNE	Cc1csc2c1ncnc2N1CCC(C(F)(F)F)CC1	Cc1csc2c1ncnc2N1CCC(C(F)(F)F)CC1	1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-(trifluoromethyl)piperidine	1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-(trifluoromethyl)piperidine;2549030-84-2;AKOS040722726;F6745-8238;Row93884	301.086053	2.914680000000001	positive	mcescaf	pluskal_nencka_mce_5000_H16_id
BMGLGNBLPXGFIT-UHFFFAOYSA-N	BMGLGNBLPXGFIT	Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(-n4cccn4)cc3)cc2)cc1	Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(-n4cccn4)cc3)cc2)cc1	1004185-30-1	1004185-30-1;2-((6-(4-(1H-pyrazol-1-yl)phenyl)pyridazin-3-yl)thio)-N-(2,4-dimethylphenyl)acetamide;N-(2,4-dimethylphenyl)-2-({6-[4-(1H-pyrazol-1-yl)phenyl]pyridazin-3-yl}sulfanyl)acetamide;MLS001234788;CHEMBL1725780;HMS3038F24;AKOS024660452;N-(2,4-dimethylphenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetamide;SMR000811161;F2564-0142;Row91460	415.146681	3.5088700000000026	positive	mcescaf	pluskal_nencka_mce_5000_H17_id
DPKREOVTWASSJG-UHFFFAOYSA-N	DPKREOVTWASSJG	CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1	CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1	2640822-52-0	2640822-52-0;5-chloro-N-methyl-N-{1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine;AKOS040862816;Row94387	364.123693	2.13158	positive	mcescaf	pluskal_nencka_mce_5000_H17_id
HWLZZBNPDVGWDA-UHFFFAOYSA-N	HWLZZBNPDVGWDA	O=C(Cn1cc(-c2nc(-c3cc(Br)ccc3)no2)ccc1=O)NC1CCCC1	O=C(Cn1cc(-c2nc(-c3cc(Br)ccc3)no2)ccc1=O)NC1CCCC1	1326890-65-6	1326890-65-6;2-(5-(3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl)-2-oxopyridin-1(2H)-yl)-N-cyclopentylacetamide;2-[5-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-oxopyridin-1-yl]-N-cyclopentylacetamide;2-{5-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1,2-dihydropyridin-1-yl}-N-cyclopentylacetamide;2-{5-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-oxopyridin-1(2H)-yl}-N-cyclopentylacetamide;STL107983;AKOS005733044;F6609-6792;Row87320	442.064053	3.5264500000000014	both	mcescaf	pluskal_nencka_mce_5000_H17_id
SSMMTEXHOJCFAT-UHFFFAOYSA-N	SSMMTEXHOJCFAT	CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C	CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C	923202-12-4	923202-12-4;pentyl 2-((1-benzyl-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate;AKOS024481482;VU0607841-1;F3260-0507;pentyl 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate;Row95776	430.167476	3.5161400000000027	positive	mcescaf	pluskal_nencka_mce_5000_H17_id
UJYMGNUBLOHWRP-UHFFFAOYSA-N	UJYMGNUBLOHWRP	Cc1c(C(=O)NCc2nccnc2-c2cocc2)sc(-n2cccc2)n1	Cc1c(C(=O)NCc2nccnc2-c2cocc2)sc(-n2cccc2)n1	2034423-48-6	2034423-48-6;N-((3-(furan-3-yl)pyrazin-2-yl)methyl)-4-methyl-2-(1H-pyrrol-1-yl)thiazole-5-carboxamide;N-{[3-(furan-3-yl)pyrazin-2-yl]methyl}-4-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxamide;AKOS032464356;F6574-0242;N-[[3-(furan-3-yl)pyrazin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide;Row84904	365.094646	2.488060000000001	missing	mcescaf	pluskal_nencka_mce_5000_H17_id
NGCDMXCVWVHPMJ-UHFFFAOYSA-N	NGCDMXCVWVHPMJ	CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC	CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC	AKOS016023687	AKOS016023687;AU-059/43521810;4,7-diethoxy-3,6-dimethoxy-9-phenanthrenecarboxylic acid;Row239796	370.141638	1.74461	negative	mcescaf	pluskal_nencka_mce_5000_H17_id
HOTJGOTUQUQBRQ-UHFFFAOYSA-N	HOTJGOTUQUQBRQ	CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12	CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12	899984-74-8	899984-74-8;N-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-2-propylpentanamide;N-[(4-oxo-3H-phthalazin-1-yl)methyl]-2-propylpentanamide;AKOS024677583;VU0496588-1;F2758-0010;Row79086	301.179027	3.172460000000001	both	mcescaf	pluskal_nencka_mce_5000_H17_id
LRDCWMSFYCUCEN-UHFFFAOYSA-N	LRDCWMSFYCUCEN	CCCCn1c(SCC(=O)O)nc2c(sc(-c3ccc(F)cc3)c2)c1=O	CCCCn1c(SCC(=O)O)nc2c(sc(-c3ccc(F)cc3)c2)c1=O	{[3-butyl-6-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetic acid	{[3-butyl-6-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetic acid;AO-476/43415727;2-[3-butyl-6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid;Row204940	392.066463	4.224340000000003	both	mcescaf	pluskal_nencka_mce_5000_H17_id
HMFYYNCSDZSKNY-UHFFFAOYSA-N	HMFYYNCSDZSKNY	CCc1ccc(OCC(=O)Nc2c(N3CCCCC3)c(=O)n(CC)nc2)cc1	CCc1ccc(OCC(=O)Nc2c(N3CCCCC3)c(=O)n(CC)nc2)cc1	N-[1-ETHYL-6-OXO-5-(PIPERIDIN-1-YL)-1,6-DIHYDROPYRIDAZIN-4-YL]-2-(4-ETHYLPHENOXY)ACETAMIDE	N-[1-ETHYL-6-OXO-5-(PIPERIDIN-1-YL)-1,6-DIHYDROPYRIDAZIN-4-YL]-2-(4-ETHYLPHENOXY)ACETAMIDE;AKOS021785943	384.216141	2.45495	positive	mcescaf	pluskal_nencka_mce_5000_H18_id
SMVCZAAQUUVPND-UHFFFAOYSA-N	SMVCZAAQUUVPND	CSc1nn2c(C)cc(C)nc2c1-c1cc(-c2ccc(C)cc2)n[nH]1	CSc1nn2c(C)cc(C)nc2c1-c1cc(-c2ccc(C)cc2)n[nH]1	AT-417/43484832	AT-417/43484832;5,7-dimethyl-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-2-yl methyl sulfide;Row239132	349.136117	3.187170000000001	positive	mcescaf	pluskal_nencka_mce_5000_H18_id
SPXBBOSHJBXQGM-UHFFFAOYSA-N	SPXBBOSHJBXQGM	CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1	CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1	1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine	1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine;AE-641/06280016;Row106725	354.149891	3.6663700000000015	positive	mcescaf	pluskal_nencka_mce_5000_H18_id
WHQAOQYDLLHGHZ-UHFFFAOYSA-N	WHQAOQYDLLHGHZ	Cc1nc2nc(S(=O)(=O)Cc3ccc(Cl)cc3)nn2c(C)c1	Cc1nc2nc(S(=O)(=O)Cc3ccc(Cl)cc3)nn2c(C)c1	2-[(4-chlorobenzyl)sulfonyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine	2-[(4-chlorobenzyl)sulfonyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine;2-[(4-chlorophenyl)methylsulfonyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;AN-646/40633601;Row182978	336.044774	1.88209	positive	mcescaf	pluskal_nencka_mce_5000_H18_id
LLMWSYQBGRZLJR-FSJBWODESA-N	LLMWSYQBGRZLJR	CC(=O)Nc1cccc(C(C)=NNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1	CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1	STL121383	STL121383;AKOS003204031;N-[3-(N-{[3,5-dichloro(methylsulfonyl)anilino]acetyl}ethanehydrazonoyl)phenyl]acetamide;N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-2-(3,5-dichloro-N-methylsulfonylanilino)acetamide;N-{3-[(1E)-1-(2-{[(3,5-dichlorophenyl)(methylsulfonyl)amino]acetyl}hydrazinylidene)ethyl]phenyl}acetamide (non-preferred name);Row197056	470.058231	2.4422700000000006	both	mcescaf	pluskal_nencka_mce_5000_H18_id
GQVQMJUREKNIGI-UHFFFAOYSA-N	GQVQMJUREKNIGI	CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1	CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1	Row203833	Row203833	313.074579	0.92172	both	mcescaf	pluskal_nencka_mce_5000_H18_id
VJQJZOHWOCZEGY-BEQMOXJMSA-N	VJQJZOHWOCZEGY	COc1c(O)cc(C=NN=Cc2cc(O)c(OC)cc2)cc1	COc1c(O)cc(/C=N/N=C/c2cc(O)c(OC)cc2)cc1	3-hydroxy-4-methoxybenzaldehyde (3-hydroxy-4-methoxybenzylidene)hydrazone	3-hydroxy-4-methoxybenzaldehyde (3-hydroxy-4-methoxybenzylidene)hydrazone;MLS000575492;CHEMBL3190213;HMS1578E01;STK002710;AKOS000485634;5-[(E)-[(E)-(3-hydroxy-4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-methoxyphenol;SMR000184742;AN-329/09996040;N,N'-Bis(3-hydroxy-4-methoxybenzylidene)hydrazine;SR-01000198266;SR-01000198266-1;3,3'-[(1E,2E)-hydrazine-1,2-diylidenedi(E)methylylidene]bis(6-methoxyphenol);5-[(1E,3E)-2,3-Diaza-4-(3-hydroxy-4-methoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol;5-[(E)-[(E)-(3-hydroxy-4-methoxy-phenyl)methylenehydrazono]methyl]-2-methoxy-phenol;Row166400	300.111007	0.6089399999999998	positive	mcescaf	pluskal_nencka_mce_5000_H18_id
RYCHBVUDIBECHL-UHFFFAOYSA-N	RYCHBVUDIBECHL	O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc23)c1)c1c(Cl)cc(Cl)cc1	O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc23)c1)c1c(Cl)cc(Cl)cc1	3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]phenyl 2,4-dichlorobenzoate	3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]phenyl 2,4-dichlorobenzoate;STK129564;[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate;AKOS000466259;AP-853/13058628;SR-01000527322;SR-01000527322-1;BRD-K40046216-001-01-8;3-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]phenyl 2,4-dichlorobenzoate;Row221209	445.989483	3.7131500000000015	positive	mcescaf	pluskal_nencka_mce_5000_H18_id
VCOLFAJUPFYKHD-UHFFFAOYSA-N	VCOLFAJUPFYKHD	Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C	Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C	4,8-dimethyl-7-[(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)methoxy]-2H-chromen-2-one	4,8-dimethyl-7-[(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)methoxy]-2H-chromen-2-one;AQ-150/42304068;4,8-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one;Row229957	304.051778	2.879360000000001	both	mcescaf	pluskal_nencka_mce_5000_H19_id
NGJHDAKDUXDBEW-UHFFFAOYSA-N	NGJHDAKDUXDBEW	CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C	CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C	Oprea1_231773	Oprea1_231773;3-[5-(diethylcarbamoylamino)-2,6-dimethylpyridin-3-yl]-1,1-diethylurea;AKOS001261286;SR-01000012841;SR-01000012841-1;Z57284233;N'-(5-{[(diethylamino)carbonyl]amino}-2,6-dimethyl-3-pyridinyl)-N,N-diethylurea;Row221132	335.232125	2.5752000000000006	both	mcescaf	pluskal_nencka_mce_5000_H19_id
SIYOYSPJTZPKPH-UHFFFAOYSA-N	SIYOYSPJTZPKPH	COc1ncc(C(=O)NCc2ccccc2C(F)(F)F)cn1	COc1ncc(C(=O)NCc2ccccc2C(F)(F)F)cn1	2-METHOXY-N-{[2-(TRIFLUOROMETHYL)PHENYL]METHYL}PYRIMIDINE-5-CARBOXAMIDE	2-METHOXY-N-{[2-(TRIFLUOROMETHYL)PHENYL]METHYL}PYRIMIDINE-5-CARBOXAMIDE;AKOS021831996	311.088161	1.80746	negative	mcescaf	pluskal_nencka_mce_5000_H19_id
HQFTUWBOAGKUAT-UHFFFAOYSA-N	HQFTUWBOAGKUAT	CC(C)CCNS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)c2)o1	CC(C)CCNS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)c2)o1	N-(3-METHYLBUTYL)-5-[5-(TRIFLUOROMETHYL)-1,2-OXAZOL-3-YL]FURAN-2-SULFONAMIDE	N-(3-METHYLBUTYL)-5-[5-(TRIFLUOROMETHYL)-1,2-OXAZOL-3-YL]FURAN-2-SULFONAMIDE;HMS3501M15;AKOS021746522	352.070463	2.7350600000000007	negative	mcescaf	pluskal_nencka_mce_5000_H19_id
SPWSOVSCRHDABQ-UHFFFAOYSA-N	SPWSOVSCRHDABQ	O=C1C2CCCN2C(=O)N1CN1CCN(c2ncccn2)CC1	O=C1C2CCCN2C(=O)N1CN1CCN(c2ncccn2)CC1	AP-685/41280897	AP-685/41280897;2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione;Row220786	316.164774	-0.3979099999999982	positive	mcescaf	pluskal_nencka_mce_5000_H19_id
XWSIGZWFTKLQNK-UHFFFAOYSA-N	XWSIGZWFTKLQNK	CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O	CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O	3,7-bis(2-chlorobenzoyl)-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one	3,7-bis(2-chlorobenzoyl)-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one;664993-55-9;AL-281/42013204;STK931692;AKOS005661839;3,7-bis[(2-chlorophenyl)carbonyl]-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one;Row163596	472.132048	4.857680000000004	positive	mcescaf	pluskal_nencka_mce_5000_H19_id
NMILLNOAHAERHM-UHFFFAOYSA-N	NMILLNOAHAERHM	CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1	CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1	Row194326	Row194326	366.180424	1.6215499999999998	both	mcescaf	pluskal_nencka_mce_5000_H19_id
JIYDBPYIDPMIEW-UHFFFAOYSA-N	JIYDBPYIDPMIEW	Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1	Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1	N-(2-(1H-imidazol-1-yl)ethyl)-3,4-dimethyl-2-(1H-tetrazol-1-yl)benzamide	N-(2-(1H-imidazol-1-yl)ethyl)-3,4-dimethyl-2-(1H-tetrazol-1-yl)benzamide;N-[2-(1H-imidazol-1-yl)ethyl]-3,4-dimethyl-2-(1H-tetrazol-1-yl)benzamide;STL492375;AKOS032422421;AO-022/43512589;N-[2-(1H-imidazol-1-yl)ethyl]-3,4-dimethyl-2-(1H-tetraazol-1-yl)benzamide;Row193920	311.149458	0.5514999999999992	positive	mcescaf	pluskal_nencka_mce_5000_H19_id
HANKXLMFFOPERW-UHFFFAOYSA-N	HANKXLMFFOPERW	Cc1ccc(S(=O)(=O)N2CCN(c3c4c5c(CCCC5)sc4nc(C)n3)CC2)cc1	Cc1ccc(S(=O)(=O)N2CCN(c3c4c5c(CCCC5)sc4nc(C)n3)CC2)cc1	2-methyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine	2-methyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;379244-76-5;Oprea1_009712;Oprea1_422166;CCG-21873;AKOS000667732;UPCMLD0ENAT0513-8427:001;EU-0046999;AF-399/40684402;Z31097324;2-methyl-4-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine;2-METHYL-4-{4-[(4-METHYLPHENYL)SULFONYL]PIPERAZINO}-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDINE;Row111641	442.149718	2.561960000000001	positive	mcescaf	pluskal_nencka_mce_5000_H20_id
OBIGFNUOLIARCI-UHFFFAOYSA-N	OBIGFNUOLIARCI	Ic1ccc(CSc2ncn[nH]2)cc1	Ic1ccc(CSc2ncn[nH]2)cc1	3-[(4-iodobenzyl)thio]-4H-1,2,4-triazole	3-[(4-iodobenzyl)thio]-4H-1,2,4-triazole;3-((4-Iodobenzyl)thio)-1h-1,2,4-triazole;5-[(4-iodophenyl)methylsulfanyl]-1H-1,2,4-triazole;AKOS014829214;695174-47-1;CS-0268306;AH-487/42191671;SR-01000271525;SR-01000271525-1;Z1272920906	316.948366	2.53888	negative	mcescaf	pluskal_nencka_mce_5000_H20_id
UIHORLPQUXZWPM-UHFFFAOYSA-N	UIHORLPQUXZWPM	Cc1nn(-c2nn(CC3CN(c4ncnc5c4CCC5)C3)c(=O)cc2)c(C)c1	Cc1nn(-c2nn(CC3CN(c4ncnc5c4CCC5)C3)c(=O)cc2)c(C)c1	2-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}azetidin-3-yl)methyl]-6-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3-dihydropyridazin-3-one	2-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}azetidin-3-yl)methyl]-6-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3-dihydropyridazin-3-one;2175979-65-2;AKOS032918092;F6605-0437;2-[[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one;Row60578	377.196408	1.5713699999999993	positive	mcescaf	pluskal_nencka_mce_5000_H20_id
LJQQVPDRQTVNRE-UHFFFAOYSA-N	LJQQVPDRQTVNRE	Cc1ccc(C(=O)C(CC(=O)c2cscc2)S(=O)(=O)c2ccc(C)cc2)cc1	Cc1ccc(C(=O)C(CC(=O)c2cscc2)S(=O)(=O)c2ccc(C)cc2)cc1	1-(4-methylphenyl)-2-[(4-methylphenyl)sulfonyl]-4-(3-thienyl)-1,4-butanedione	1-(4-methylphenyl)-2-[(4-methylphenyl)sulfonyl]-4-(3-thienyl)-1,4-butanedione;1-(4-methylphenyl)-2-[(4-methylphenyl)sulfonyl]-4-(thiophen-3-yl)butane-1,4-dione;STK290775;AKOS003359682;AKOS022072744;AK-918/43337110;1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione;Row148005	412.080301	4.336290000000004	positive	mcescaf	pluskal_nencka_mce_5000_H20_id
XTZXNWBVYHRSTJ-UHFFFAOYSA-N	XTZXNWBVYHRSTJ	O=C(Nc1ccccn1)c1c(Cl)ccc(Br)c1	O=C(Nc1ccccn1)c1c(Cl)ccc(Br)c1	5-bromo-2-chloro-N-(2-pyridinyl)benzamide	5-bromo-2-chloro-N-(2-pyridinyl)benzamide;5-bromo-2-chloro-N-pyridin-2-ylbenzamide;CBMicro_017226;Cambridge id 5838465;Oprea1_810997;SCHEMBL20610060;CCG-13234;AKOS001314189;BIM-0017241.P001;AB00098745-01;AK-778/11862009;SR-01000415664;SR-01000415664-1;Z85525362;Row143011	309.950853	3.314480000000001	missing	mcescaf	pluskal_nencka_mce_5000_H20_id
BWYWEAHAYMIJSK-UHFFFAOYSA-N	BWYWEAHAYMIJSK	O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1	O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1	866348-72-3	866348-72-3;2-{8-benzoyl-9-oxo-2H,3H,6H,9H-[1,4]dioxino[2,3-g]quinolin-6-yl}-N-(4-fluorophenyl)acetamide;AKOS001818158;2-(8-benzoyl-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl)-N-(4-fluorophenyl)acetamide;AB00674890-01;F1602-0853;2-(8-benzoyl-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6(9H)-yl)-N-(4-fluorophenyl)acetamide;2-[8-benzoyl-9-oxo-2,3-dihydro[1,4]dioxino[2,3-g]quinolin-6(9H)-yl]-N-(4-fluorophenyl)acetamide;Row101122	458.1278	2.838120000000001	both	mcescaf	pluskal_nencka_mce_5000_H20_id
IYYKIRSUZICUEO-UHFFFAOYSA-N	IYYKIRSUZICUEO	CCOc1ccccc1NC(=O)C1C(C(=O)O)C2C=CC1C21CC1	CCOc1ccccc1NC(=O)C1C(C(=O)O)C2C=CC1C21CC1	Cambridge id 5626841	Cambridge id 5626841;CBKinase1_000608;CBKinase1_013008;Oprea1_440974;Oprea1_566139;AG-205/36408054;AB00091115-01;SR-01000511559;SR-01000511559-1;BRD-A47016520-001-01-7;3-[(2-ethoxyanilino)carbonyl]spiro[bicyclo[2.2.1]hept[5]ene-7,1'-cyclopropane]-2-carboxylic acid;3-[(2-ethoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid;Row117245	327.147058	2.09378	missing	mcescaf	pluskal_nencka_mce_5000_H20_id
OHKBVRBTRGJEMT-UHFFFAOYSA-N	OHKBVRBTRGJEMT	O=C1CNC(c2ccccc2)c2c(ccc(Br)c2)N1	O=C1CNC(c2ccccc2)c2c(ccc(Br)c2)N1	17972-72-4	17972-72-4;7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;7-bromo-5-phenyl-1,3,4,5-tetrahydro-2H-benzo[e][1,4]diazepin-2-one;2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3,4,5-tetrahydro-5-phenyl-;7-bromo-5-phenyl-1,3,4,5-tetrahydro-2h-1,4-benzodiazepin-2-one;7-bromo-5-phenyl-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-2-one;Cambridge id 5647750;SCHEMBL1419713;CHEMBL4648522;DTXSID60377841;HMS1648K18;STL309704;AKOS001142883;AKOS016042364;AKOS022140544;EN300-235922;AB00091615-01;SR-01000596900;SR-01000596900-1;F0013-1107;F1597-0001;7-bromo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-2-ol;7-bromo-5-phenyl-4,5-dihydro-1H-benzo[e][1,4]diazepin-2(3H)-one	316.021125	2.5901700000000005	positive	mcescaf	pluskal_nencka_mce_5000_H20_id
FEWZKJKVCTUJIA-UHFFFAOYSA-N	FEWZKJKVCTUJIA	Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1	Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1	2380041-71-2	2380041-71-2;5-methyl-2-{[1-(2,4,6-trimethylbenzenesulfonyl)piperidin-4-yl]oxy}pyrimidine;AKOS038652962;5-Methyl-2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine;Row69745	375.161663	2.1531200000000004	positive	mcescaf	pluskal_nencka_mce_5000_H21_id
VCEXNKTYZMLVBS-UHFFFAOYSA-N	VCEXNKTYZMLVBS	Cc1c2CCC(=O)N(Cc3ccncc3)c2nc(-c2cnccc2)n1	Cc1c2CCC(=O)N(Cc3ccncc3)c2nc(-c2cnccc2)n1	4-METHYL-2-(PYRIDIN-3-YL)-8-[(PYRIDIN-4-YL)METHYL]-5H,6H,7H,8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE	4-METHYL-2-(PYRIDIN-3-YL)-8-[(PYRIDIN-4-YL)METHYL]-5H,6H,7H,8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE;AKOS024453382	331.14331	1.79666	positive	mcescaf	pluskal_nencka_mce_5000_H21_id
LURCSFJFVSQPEV-UHFFFAOYSA-N	LURCSFJFVSQPEV	O=C(Cn1cnc2c(c1=O)n1CCCc1n2)NCc1ccccc1	O=C(Cn1cnc2c(c1=O)n1CCCc1n2)NCc1ccccc1	N-benzyl-2-(4-oxo-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-f]purin-3-yl)acetamide	N-benzyl-2-(4-oxo-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-f]purin-3-yl)acetamide;Oprea1_526585;MLS000700213;CHEMBL1464696;HMS2593K05;HMS3381G04;STK184744;AKOS005412021;N-benzyl-2-(1-oxo-7,8-dihydro-6H-purino[7,8-a]pyrrol-2-yl)acetamide;SMR000226456;AH-262/36680022;Row134967	323.138225	1.2176499999999997	both	mcescaf	pluskal_nencka_mce_5000_H21_id
ATQOQJPAGQOPAN-UHFFFAOYSA-N	ATQOQJPAGQOPAN	COc1nc(N2CC3CN(Cc4nc(C)no4)CC3C2)ncc1	COc1nc(N2CC3CN(Cc4nc(C)no4)CC3C2)ncc1	2415533-37-6	2415533-37-6;4-methoxy-2-{5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}pyrimidine;AKOS040722158;Row59034	316.164774	-0.2076199999999983	positive	mcescaf	pluskal_nencka_mce_5000_H21_id
UHTRWBPKHZALEH-FSJBWODESA-N	UHTRWBPKHZALEH	COc1c(OCC(N)=O)ccc(C=NNC(=O)C2CCC(C(C)(C)C)CC2)c1	COc1c(OCC(N)=O)ccc(/C=N/NC(=O)C2CCC(C(C)(C)C)CC2)c1	AKOS003303484	AKOS003303484;Row158349	389.231456	1.8823699999999992	both	mcescaf	pluskal_nencka_mce_5000_H21_id
ZGUMDHFSUKONRW-UHFFFAOYSA-N	ZGUMDHFSUKONRW	COc1c(Nc2nc(-c3c(C)c4ccccc4o3)nc(N)n2)cc(Cl)cc1	COc1c(Nc2nc(-c3c(C)c4ccccc4o3)nc(N)n2)cc(Cl)cc1	N-[4-amino-6-(3-methyl-1-benzofuran-2-yl)-1,3,5-triazin-2-yl]-N-(5-chloro-2-methoxyphenyl)amine	N-[4-amino-6-(3-methyl-1-benzofuran-2-yl)-1,3,5-triazin-2-yl]-N-(5-chloro-2-methoxyphenyl)amine;CHEMBL604535;714210-71-6;2-N-(5-chloro-2-methoxyphenyl)-6-(3-methyl-1-benzofuran-2-yl)-1,3,5-triazine-2,4-diamine;ZINC01076485;CBKinase1_009800;CBKinase1_022200;BDBM50306766;STK203154;STK578675;AKOS002210397;AKOS005502812;BRD-K57590653-001-01-5;N-(5-chloro-2-methoxyphenyl)-6-(3-methyl-1-benzofuran-2-yl)-1,3,5-triazine-2,4-diamine;N2-(5-chloro-2-methoxyphenyl)-6-(3-methylbenzofuran-2-yl)-1,3,5-triazine-2,4-diamine;(6E)-6-[(5-chloro-2-methoxyphenyl)imino]-4-(3-methyl-1-benzofuran-2-yl)-1,6-dihydro-1,3,5-triazin-2-amine;Row191979	381.099252	2.11363	positive	mcescaf	pluskal_nencka_mce_5000_H21_id
OPSOLSZYIXUXAE-UHFFFAOYSA-N	OPSOLSZYIXUXAE	CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1	CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1	896697-75-9	896697-75-9;2-({2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)-N-[(furan-2-yl)methyl]butanamide;AKOS002092803;2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide;2-({2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl][1,2,4]triazolo[1,5-c]quinazolin-5-yl}thio)-N-(2-furylmethyl)butanamide;Row102143	489.194694	3.144160000000001	both	mcescaf	pluskal_nencka_mce_5000_H21_id
SURZAHRCOBVXOC-UHFFFAOYSA-N	SURZAHRCOBVXOC	OC(CN1C=CCc2ccccc21)c1c(Cl)cc(Cl)cc1	OC(CN1C=CCc2ccccc21)c1c(Cl)cc(Cl)cc1	1-(2,4-dichlorophenyl)-2-(1(4H)-quinolinyl)ethanol	1-(2,4-dichlorophenyl)-2-(1(4H)-quinolinyl)ethanol;CHEMBL2135472;NCGC00184317-01;NCGC00184317-02;NCGC00184317-03;AT-051/43421412;1-(2,4-dichlorophenyl)-2-(4H-quinolin-1-yl)ethanol;Row235450	319.053069	4.113170000000003	missing	mcescaf	pluskal_nencka_mce_5000_H21_id
YSTUMAKEFASIFI-UHFFFAOYSA-N	YSTUMAKEFASIFI	Cc1c(C)c(N2CCN(S(C)(=O)=O)CC2)nc(C2CC2)n1	Cc1c(C)c(N2CCN(S(C)(=O)=O)CC2)nc(C2CC2)n1	2-cyclopropyl-4-(4-methanesulfonylpiperazin-1-yl)-5,6-dimethylpyrimidine	2-cyclopropyl-4-(4-methanesulfonylpiperazin-1-yl)-5,6-dimethylpyrimidine;2549019-19-2;AKOS040730453;F6789-4945;Row62999	310.146347	0.5076999999999996	positive	mcescaf	pluskal_nencka_mce_5000_H22_id
LMETVQVQLGQDAI-UHFFFAOYSA-N	LMETVQVQLGQDAI	COc1cc2c(cc1)cc(C(C)C(=O)Nc1noc(C)c1)cc2	COc1cc2c(cc1)cc(C(C)C(=O)Nc1noc(C)c1)cc2	2-(6-methoxy-2-naphthyl)-N-(5-methyl-3-isoxazolyl)propanamide	2-(6-methoxy-2-naphthyl)-N-(5-methyl-3-isoxazolyl)propanamide;1000926-67-9;2-(6-methoxynaphthalen-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide;AKOS034090904;AT-137/43420698;Z295383176;Row239011	310.131742	2.5061600000000004	missing	mcescaf	pluskal_nencka_mce_5000_H22_id
QEPGQGNCYIOYPR-UHFFFAOYSA-N	QEPGQGNCYIOYPR	CC(=O)Nc1ccc(Nc2nc(C3CC3)nc(C3CCC3)c2)cc1	CC(=O)Nc1ccc(Nc2nc(C3CC3)nc(C3CCC3)c2)cc1	N-{4-[(6-cyclobutyl-2-cyclopropylpyrimidin-4-yl)amino]phenyl}acetamide	N-{4-[(6-cyclobutyl-2-cyclopropylpyrimidin-4-yl)amino]phenyl}acetamide;2640874-85-5;AKOS040730485;F6789-6010;Row68909	322.179361	3.0722500000000013	both	mcescaf	pluskal_nencka_mce_5000_H22_id
VKXNTUJPHDQKGO-UHFFFAOYSA-N	VKXNTUJPHDQKGO	Cn1c(=O)c2c(nc(NCc3cnccc3)n2Cc2cc(Br)ccc2)n(C)c1=O	Cn1c(=O)c2c(nc(NCc3cnccc3)n2Cc2cc(Br)ccc2)n(C)c1=O	7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyridinylmethylamino)purine-2,6-dione	7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyridinylmethylamino)purine-2,6-dione;CBKinase1_005726;CBKinase1_018126;CHEBI:95318;CCG-290481;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione;AO-343/41780842;BRD-K81609421-001-01-4;Q27167186;7-(3-bromobenzyl)-1,3-dimethyl-8-[(3-pyridinylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione;Row198373	454.075286	3.1329300000000018	both	mcescaf	pluskal_nencka_mce_5000_H22_id
WQSXFPCEFKUQEH-UHFFFAOYSA-N	WQSXFPCEFKUQEH	O=S(=O)(c1ccccc1)N1CC2CN(Cc3noc(C4CC4)c3)CC2C1	O=S(=O)(c1ccccc1)N1CC2CN(Cc3noc(C4CC4)c3)CC2C1	3-{[5-(benzenesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-5-cyclopropyl-1,2-oxazole	3-{[5-(benzenesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-5-cyclopropyl-1,2-oxazole;2640815-15-0;AKOS040874597;Row72920	373.146013	2.08707	positive	mcescaf	pluskal_nencka_mce_5000_H22_id
KPGNGJMQZGFRJU-UHFFFAOYSA-N	KPGNGJMQZGFRJU	COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1	COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1	N-[4-(3-methoxyphenyl)-2,5-dioxo-1-piperazinyl]-2-(phenylsulfanyl)acetamide	N-[4-(3-methoxyphenyl)-2,5-dioxo-1-piperazinyl]-2-(phenylsulfanyl)acetamide;N-[4-(3-methoxyphenyl)-2,5-dioxopiperazin-1-yl]-2-phenylsulfanylacetamide;AO-476/42169341;Row203951	385.109627	0.7428699999999997	both	mcescaf	pluskal_nencka_mce_5000_H22_id
WALRLCWOAAVLLL-UHFFFAOYSA-N	WALRLCWOAAVLLL	CCC1CCc2c(C1)c(-c1ccccc1Cl)c(C#N)c(N)n2	CCC1CCc2c(C1)c(-c1ccccc1Cl)c(C#N)c(N)n2	2-amino-4-(2-chlorophenyl)-6-ethyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile	2-amino-4-(2-chlorophenyl)-6-ethyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile;2-amino-4-(2-chlorophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile;361198-25-6;Oprea1_023681;AK-968/15253360;STK833643;AKOS001652515;NCGC00310334-01;AB01303911-01;SR-01000463054;SR-01000463054-1;Row153964	311.118925	3.4460200000000025	missing	mcescaf	pluskal_nencka_mce_5000_H22_id
PVWOGONTRWOQOO-UHFFFAOYSA-N	PVWOGONTRWOQOO	CC(=O)N(c1cc2c(cc1)oc1c2CCCC1)S(=O)(=O)c1c(C)cc(C)c(C)c1	CC(=O)N(c1cc2c(cc1)oc1c2CCCC1)S(=O)(=O)c1c(C)cc(C)c(C)c1	N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-N-[(2,4,5-trimethylphenyl)sulfonyl]acetamide	N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-N-[(2,4,5-trimethylphenyl)sulfonyl]acetamide;Oprea1_190119;Oprea1_838626;STK711846;AKOS001736973;N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylacetamide;EU-0020079;AQ-390/41639374;N-acetyl-2,4,5-trimethyl-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzenesulfonamide;Row230590	411.150429	3.788070000000003	positive	mcescaf	pluskal_nencka_mce_5000_H22_id
BCEHBSKCWLPMDN-YRQZNCJOSA-N	BCEHBSKCWLPMDN	CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1	CC(c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1	NCGC00164622-01	NCGC00164622-01;CHEMBL1328463;SCHEMBL13928039;HMS3393N09;HMS3654H08;137330-52-0;BCP02339;SB17419;Row232467	349.115045	2.06748	positive	mcescaf	pluskal_nencka_mce_5000_I3_id
OLOZBXHXRPKJGI-UHFFFAOYSA-N	OLOZBXHXRPKJGI	CCOc1c(O)ccc(C2c3c(oc4c(cc(F)cc4)c3=O)C(=O)N2Cc2cc3c(cc2)OCO3)c1	CCOc1c(O)ccc(C2c3c(oc4c(cc(F)cc4)c3=O)C(=O)N2Cc2cc3c(cc2)OCO3)c1	STK514666	STK514666;AKOS001694784;AKOS016119432;CCG-119724;2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione;Z57790848;2-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione;Row234237	489.12238	2.913490000000001	missing	mcescaf	pluskal_nencka_mce_5000_I3_id
VTXQNRAQRYGIQQ-UHFFFAOYSA-N	VTXQNRAQRYGIQQ	CCCN(CCC)C(=O)c1c(NC(=O)c2cc(F)ccc2)n(-c2ccccc2)nc1	CCCN(CCC)C(=O)c1c(NC(=O)c2cc(F)ccc2)n(-c2ccccc2)nc1	5-{[(3-fluorophenyl)carbonyl]amino}-1-phenyl-N,N-dipropyl-1H-pyrazole-4-carboxamide	5-{[(3-fluorophenyl)carbonyl]amino}-1-phenyl-N,N-dipropyl-1H-pyrazole-4-carboxamide;CBMicro_010838;Oprea1_618558;SMSF0019175;STK049717;5-[(3-fluorobenzoyl)amino]-1-phenyl-N,N-dipropylpyrazole-4-carboxamide;AKOS005384993;CB14212;BIM-0010878.P001;AG-667/14764020;SR-01000462450;SR-01000462450-1;5-[(3-fluorobenzoyl)amino]-1-phenyl-N,N-dipropyl-1H-pyrazole-4-carboxamide;Row120570	408.196154	3.8458600000000014	both	mcescaf	pluskal_nencka_mce_5000_I3_id
VLNNYYSMHMXBBW-UHFFFAOYSA-N	VLNNYYSMHMXBBW	CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3c4cccnc4ccc3)cc2O1	CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3c4cccnc4ccc3)cc2O1	2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(5-quinolinyl)acetamide	2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(5-quinolinyl)acetamide;931309-45-4;2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-quinolin-5-ylacetamide;STK630622;AKOS005563206;2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(quinolin-5-yl)acetamide;Row192557	392.137222	1.4507300000000003	both	mcescaf	pluskal_nencka_mce_5000_I3_id
QUDONPIHKNONKD-UHFFFAOYSA-N	QUDONPIHKNONKD	Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1	Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1	Row235236	Row235236	429.104622	2.5787900000000006	both	mcescaf	pluskal_nencka_mce_5000_I3_id
PHNIWCFUZACFMK-UHFFFAOYSA-N	PHNIWCFUZACFMK	Cc1c(Br)c(C)c(S(=O)(=O)NCC2CCCO2)c(C)c1	Cc1c(Br)c(C)c(S(=O)(=O)NCC2CCCO2)c(C)c1	AP-263/43491008	AP-263/43491008;3-bromo-2,4,6-trimethyl-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide;Row216756	361.034727	2.559520000000001	missing	mcescaf	pluskal_nencka_mce_5000_I3_id
RUVQXGVQBLROHH-UHFFFAOYSA-N	RUVQXGVQBLROHH	CC(C)c1ccccc1OC(=O)c1ccc(Br)o1	CC(C)c1ccccc1OC(=O)c1ccc(Br)o1	2-isopropylphenyl 5-bromo-2-furoate	2-isopropylphenyl 5-bromo-2-furoate;(2-propan-2-ylphenyl) 5-bromofuran-2-carboxylate;AN-329/41830925;STL062645;AKOS000497337;2-(propan-2-yl)phenyl 5-bromofuran-2-carboxylate;Row171033	308.004806	3.812870000000003	missing	mcescaf	pluskal_nencka_mce_5000_I3_id
YJKDYGUVHANFIU-UHFFFAOYSA-N	YJKDYGUVHANFIU	COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1	COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1	N-[3-({[(3,5-dichloro-2-methoxybenzoyl)amino]carbothioyl}amino)-4-methoxyphenyl]-2-furamide	N-[3-({[(3,5-dichloro-2-methoxybenzoyl)amino]carbothioyl}amino)-4-methoxyphenyl]-2-furamide;STK345791;AKOS000459642;N-[3-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide;AP-970/42777138;N-[3-({[(3,5-dichloro-2-methoxyphenyl)carbonyl]carbamothioyl}amino)-4-methoxyphenyl]furan-2-carboxamide;Row225955	493.026597	3.187240000000002	positive	mcescaf	pluskal_nencka_mce_5000_I3_id
DDCHBUWVYZUBSC-UHFFFAOYSA-N	DDCHBUWVYZUBSC	COc1cccc(CN(C(=O)c2noc(-c3cc4c(cc3)CCCC4)c2)C2CCS(=O)(=O)C2)c1	COc1cccc(CN(C(=O)c2noc(-c3cc4c(cc3)CCCC4)c2)C2CCS(=O)(=O)C2)c1	912893-59-5	912893-59-5;N-(1,1-dioxidotetrahydro-3-thienyl)-N-(3-methoxybenzyl)-5-(5,6,7,8-tetrahydro-2-naphthalenyl)-3-isoxazolecarboxamide;STK518942;AKOS002289563;AKOS016329436;N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-methoxybenzyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide;N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide;Row193335	480.171893	2.997230000000002	positive	mcescaf	pluskal_nencka_mce_5000_I4_id
HKLUABPLXJLMBF-UHFFFAOYSA-N	HKLUABPLXJLMBF	O=S1(=O)CC2N=C(SCCCc3ccccc3)N(Cc3ccccc3Cl)C2C1	O=S1(=O)CC2N=C(SCCCc3ccccc3)N(Cc3ccccc3Cl)C2C1	1-(2-chlorobenzyl)-5,5-dioxido-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-yl 3-phenylpropyl sulfide	1-(2-chlorobenzyl)-5,5-dioxido-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-yl 3-phenylpropyl sulfide;STL009265;AKOS022095168;AO-022/43454662;1-(2-chlorobenzyl)-2-[(3-phenylpropyl)sulfanyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide;3-[(2-chlorophenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide;Row193426	434.088948	3.933780000000003	both	mcescaf	pluskal_nencka_mce_5000_I4_id
CAYMKJGHNLVMTB-UHFFFAOYSA-N	CAYMKJGHNLVMTB	OCCN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO	OCCN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO	5-[bis(2-hydroxyethyl)amino]-1,1-diphenylpent-3-yn-1-ol	5-[bis(2-hydroxyethyl)amino]-1,1-diphenylpent-3-yn-1-ol;Cambridge id 6099374;SCHEMBL12858660;5-[bis(2-hydroxyethyl)amino]-1,1-diphenyl-3-pentyn-1-ol;STK038211;AKOS005382369;AN-512/12594139;Row182768	339.183444	1.4931799999999995	positive	mcescaf	pluskal_nencka_mce_5000_I4_id
HEYAGYXKWUXLJX-UHFFFAOYSA-N	HEYAGYXKWUXLJX	COc1c2oc(=O)c(C(=O)CC3(O)C(=O)N(C)c4c3cc(Br)cc4)cc2ccc1	COc1c2oc(=O)c(C(=O)CC3(O)C(=O)N(C)c4c3cc(Br)cc4)cc2ccc1	5-bromo-3-hydroxy-3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxoethyl]-1-methyl-1,3-dihydro-2H-indol-2-one	5-bromo-3-hydroxy-3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxoethyl]-1-methyl-1,3-dihydro-2H-indol-2-one;Oprea1_399206;STK042260;AKOS001674091;AKOS022003443;Row143568	457.016099	2.520130000000001	both	mcescaf	pluskal_nencka_mce_5000_I4_id
BWXPJNOKMARMAT-UHFFFAOYSA-N	BWXPJNOKMARMAT	CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C	CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C	ethyl 5-{[(7-methoxy-4-methyl-2-quinolinyl)sulfanyl]acetyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate	ethyl 5-{[(7-methoxy-4-methyl-2-quinolinyl)sulfanyl]acetyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate;Oprea1_727809;STL305348;AKOS001027774;ethyl 5-[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;UPCMLD0ENAT0504-8856:001;AF-399/37418001;SR-01000477027;SR-01000477027-1;Z25306379;ethyl 5-{[(7-methoxy-4-methylquinolin-2-yl)sulfanyl]acetyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate;ETHYL 5-{2-[(7-METHOXY-4-METHYLQUINOLIN-2-YL)SULFANYL]ACETYL}-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE;Row111511	412.145678	3.376070000000002	both	mcescaf	pluskal_nencka_mce_5000_I4_id
CGARWUFWLQVPFG-UHFFFAOYSA-N	CGARWUFWLQVPFG	CCC(CO)NS(=O)(=O)c1c(C)ccc(-c2nnc3c4ccccc4c(C)nn23)c1	CCC(CO)NS(=O)(=O)c1c(C)ccc(-c2nnc3c4ccccc4c(C)nn23)c1	577698-06-7	577698-06-7;N-(1-hydroxybutan-2-yl)-2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide;N-(1-hydroxybutan-2-yl)-2-methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide;STL002797;AKOS000666937;AKOS022008006;CCG-118540;SR-01000115276;SR-01000115276-1;N-(1-HYDROXYBUTAN-2-YL)-2-METHYL-5-{6-METHYL-[1,2,4]TRIAZOLO[3,4-A]PHTHALAZIN-3-YL}BENZENE-1-SULFONAMIDE;Row192814	425.152161	1.3704599999999998	both	mcescaf	pluskal_nencka_mce_5000_I4_id
ZFZBFXBVBCLQPB-UZYVYHOESA-N	ZFZBFXBVBCLQPB	Cc1cc(N2C(=O)CSC2=NNC(=O)c2ccccc2Cl)c(C)cc1	Cc1cc(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c(C)cc1	MLS000525763	MLS000525763;CHEMBL3211352;AKOS000566873;2-chloro-N-[(Z)-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide;SMR000116237;2-Chloro-benzoic acid [3-(2,5-dimethyl-phenyl)-4-oxo-thiazolidin-2-ylidene]-hydrazide;2-chloro-N'-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzohydrazide;Row132114	373.065175	3.1929000000000016	both	mcescaf	pluskal_nencka_mce_5000_I4_id
CHEBZUQOKMTQLQ-UHFFFAOYSA-N	CHEBZUQOKMTQLQ	CC(=O)Nc1cn(C2CCN(C(=O)N3CCN(C)CC3)C2)nc1	CC(=O)Nc1cn(C2CCN(C(=O)N3CCN(C)CC3)C2)nc1	N-{1-[1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl}acetamide	N-{1-[1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl}acetamide;2415530-67-3;AKOS040717541;Row61317	320.196074	0.0750900000000009	both	mcescaf	pluskal_nencka_mce_5000_I4_id
UBNKUJDURMZFFF-UHFFFAOYSA-N	UBNKUJDURMZFFF	CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3nnco3)c(Br)cc21	CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3nnco3)c(Br)cc21	ethyl 6-bromo-1-butyl-2-methyl-5-(1,3,4-oxadiazol-2-ylmethoxy)-1H-indole-3-carboxylate	ethyl 6-bromo-1-butyl-2-methyl-5-(1,3,4-oxadiazol-2-ylmethoxy)-1H-indole-3-carboxylate;Ethyl 6-bromo-1-butyl-2-methyl-5-(1,3,4-oxadiazol-2-ylmethoxy)indole-3-carboxylate;AS-768/43420427;Row233680	435.079368	3.5960600000000023	positive	mcescaf	pluskal_nencka_mce_5000_I5_id
JFYDTQIOGXVKCE-UHFFFAOYSA-N	JFYDTQIOGXVKCE	CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1	CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1	1235352-80-3	1235352-80-3;3-acetyl-N-((1-((2,5-dimethylfuran-3-yl)methyl)piperidin-4-yl)methyl)benzenesulfonamide;3-acetyl-N-({1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl}methyl)benzene-1-sulfonamide;3-acetyl-N-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]benzenesulfonamide;AKOS024490272;VU0629791-1;F5017-1078;Row76760	404.176978	2.962690000000002	both	mcescaf	pluskal_nencka_mce_5000_I5_id
ZRTMPFCXFIXUIK-UHFFFAOYSA-N	ZRTMPFCXFIXUIK	COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1	COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1	STL308680	STL308680;AKOS016036544;CCG-352311;AN-465/43479898;N-(3-chloro-4-methoxybenzyl)-3-(furan-2-yl)-1H-pyrazol-5-amine;N-(3-chloro-4-methoxybenzyl)-N-[3-(2-furyl)-1H-pyrazol-5-yl]amine;Row182734	303.077454	2.666050000000001	both	mcescaf	pluskal_nencka_mce_5000_I5_id
KZRFEGICLBOVBX-UHFFFAOYSA-N	KZRFEGICLBOVBX	CC(=O)c1c(O)c(C(C)=O)c2oc(=O)cc(-c3ccccc3)c2c1O	CC(=O)c1c(O)c(C(C)=O)c2oc(=O)cc(-c3ccccc3)c2c1O	6,8-diacetyl-5,7-dihydroxy-4-phenyl-2H-chromen-2-one	6,8-diacetyl-5,7-dihydroxy-4-phenyl-2H-chromen-2-one;6,8-diacetyl-5,7-dihydroxy-4-phenylchromen-2-one;AP-960/41299741;6,8-diacetyl-5,7-dihydroxy-4-phenyl-chromen-2-one;Row223958	338.079038	2.3336100000000006	negative	mcescaf	pluskal_nencka_mce_5000_I5_id
DESFXVPLKCTFGO-UHFFFAOYSA-N	DESFXVPLKCTFGO	O=C1CN(C2CCN(Cc3cccc4ccccc34)CC2)C(=O)N1CC(F)(F)F	O=C1CN(C2CCN(Cc3cccc4ccccc34)CC2)C(=O)N1CC(F)(F)F	1-{1-[(naphthalen-1-yl)methyl]piperidin-4-yl}-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione	1-{1-[(naphthalen-1-yl)methyl]piperidin-4-yl}-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione;2097926-16-2;AKOS032460821;F6529-3981;1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione;Row73770	405.166412	3.1475700000000018	missing	mcescaf	pluskal_nencka_mce_5000_I5_id
RIGCIMHKCIOERG-UHFFFAOYSA-N	RIGCIMHKCIOERG	COc1ccc(-n2c(NCCCN3CCOCC3)nc3c(c4c(CCCCC4)s3)c2=O)cc1	COc1ccc(-n2c(NCCCN3CCOCC3)nc3c(c4c(CCCCC4)s3)c2=O)cc1	896804-79-8	896804-79-8;4-(4-Methoxyphenyl)-5-(3-morpholin-4-ylpropylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one;STK594412;AKOS005516223;3-(4-methoxyphenyl)-2-{[3-(4-morpholinyl)propyl]amino}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one;AO-022/43453171;3-(4-methoxyphenyl)-2-{[3-(morpholin-4-yl)propyl]amino}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one;Row192820	468.219512	3.187920000000002	positive	mcescaf	pluskal_nencka_mce_5000_I5_id
PBOJNNZBKJTCDW-UHFFFAOYSA-N	PBOJNNZBKJTCDW	Cc1cc(C)cc(OCCNS(=O)(=O)c2cccs2)c1	Cc1cc(C)cc(OCCNS(=O)(=O)c2cccs2)c1	N-[2-(3,5-dimethylphenoxy)ethyl]thiophene-2-sulfonamide	N-[2-(3,5-dimethylphenoxy)ethyl]thiophene-2-sulfonamide;696607-60-0;N-(2-(3,5-dimethylphenoxy)ethyl)thiophene-2-sulfonamide;MLS000675050;CHEMBL1501166;HMS2650J08;STK735589;AKOS005535970;SMR000313653;F5529-0172;Z815187584;N-[2-(3,5-DIMETHYLPHENOXY)ETHYL]-2-THIOPHENESULFONAMIDE;Row77659	311.064985	2.0424	negative	mcescaf	pluskal_nencka_mce_5000_I5_id
RYYFMANMZGFAAP-UHFFFAOYSA-N	RYYFMANMZGFAAP	COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1	COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1	AT-417/43485024	AT-417/43485024;6-acetyl-5-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydropyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione;Row239212	355.153206	2.1448400000000003	both	mcescaf	pluskal_nencka_mce_5000_I5_id
FZLBSTPCJDVETC-UHFFFAOYSA-N	FZLBSTPCJDVETC	FC(F)(F)c1ccc(CSC2=NCCN2)cc1	FC(F)(F)c1ccc(CSC2=NCCN2)cc1	1105195-07-0	"1105195-07-0;ZERENEX ZXG004861;2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;SCHEMBL5731480;DTXSID401160704;2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4,5-dihydro-1H-imidazole;AKOS005207868;EN300-241874;2-((4-(Trifluoromethyl)benzyl)thio)-4,5-dihydro-1H-imidazole;4,5-Dihydro-2-[[[4-(trifluoromethyl)phenyl]methyl]thio]-1H-imidazole;1351587-11-5;2-((4-(Trifluoromethyl)benzyl)thio)-4,5-dihydro-1h-imidazole hydrobromide;2-{[4-(trifluoromethyl)benzyl]thio}-4,5-dihydro-1H-imidazole hydrobromide;2-([4-(TRIFLUOROMETHYL)BENZYL]THIO)-4,5-DIHYDRO-1H-IMIDAZOLE HYDROBROMIDE;""2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide"";AKOS026677043;CS-0268153;EN300-237418;F2147-0315;2-([4-(TRIFLUOROMETHYL)BENZYL]THIO)-4,5-DIHYDRO-1H-IMIDAZOLEHYDROBROMIDE;2-({[4-(TRIFLUOROMETHYL)PHENYL]METHYL}SULFANYL)-4,5-DIHYDRO-1H-IMIDAZOLE HYDROBROMIDE"	260.059504	2.78838	positive	mcescaf	pluskal_nencka_mce_5000_I6_id
NTSCBPRZHIBADT-UHFFFAOYSA-N	NTSCBPRZHIBADT	c1ccc(-n2nnnc2Oc2cccc(CNC3CCCCCC3)c2)cc1	c1ccc(-n2nnnc2Oc2cccc(CNC3CCCCCC3)c2)cc1	N-{3-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}cycloheptanamine	N-{3-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}cycloheptanamine;STK512255;AKOS001481209;AN-465/43411139;N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]cycloheptanamine;N-({3-[(1-PHENYL-1H-1,2,3,4-TETRAZOL-5-YL)OXY]PHENYL}METHYL)CYCLOHEPTANAMINE;Row181640	363.20591	3.0974600000000008	positive	mcescaf	pluskal_nencka_mce_5000_I6_id
OSWUWBGZDGWUKF-UHFFFAOYSA-N	OSWUWBGZDGWUKF	O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1	O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1	2415621-67-7	2415621-67-7;N-[1-(oxan-4-yl)azetidin-3-yl]-3-(trifluoromethyl)benzene-1-sulfonamide;AKOS039810363;N-[1-(Oxan-4-yl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide;Row67263	364.106848	1.6841800000000005	both	mcescaf	pluskal_nencka_mce_5000_I6_id
DOBRBGRWVFCUNA-UHFFFAOYSA-N	DOBRBGRWVFCUNA	Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NCC4CC4)CC3)cc2)cc1	Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NCC4CC4)CC3)cc2)cc1	N4-(CYCLOPROPYLMETHYL)-N1-(4-{[(4-METHYLPHENYL)CARBAMOYL]AMINO}PHENYL)PIPERIDINE-1,4-DICARBOXAMIDE	N4-(CYCLOPROPYLMETHYL)-N1-(4-{[(4-METHYLPHENYL)CARBAMOYL]AMINO}PHENYL)PIPERIDINE-1,4-DICARBOXAMIDE;AKOS005056996	449.24269	3.2125800000000018	both	mcescaf	pluskal_nencka_mce_5000_I6_id
DKCPEQBSMBQRJM-UHFFFAOYSA-N	DKCPEQBSMBQRJM	Cn1cc(C(=O)N2CC3CN(c4ncc(C(F)(F)F)cc4)CC3C2)c2ccccc21	Cn1cc(C(=O)N2CC3CN(c4ncc(C(F)(F)F)cc4)CC3C2)c2ccccc21	1-methyl-3-{5-[5-(trifluoromethyl)pyridin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl}-1H-indole	1-methyl-3-{5-[5-(trifluoromethyl)pyridin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl}-1H-indole;2415585-70-3;AKOS038986588;Row74064	414.166746	2.8820500000000013	both	mcescaf	pluskal_nencka_mce_5000_I6_id
YLAXXWGPBQGFSC-UHFFFAOYSA-N	YLAXXWGPBQGFSC	COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2	COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2	3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]propanamide	3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]propanamide;3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;903850-04-4;STK603205;AKOS005539525;N-(4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide;Row192414	418.164105	2.785440000000001	both	mcescaf	pluskal_nencka_mce_5000_I6_id
LDCXTNLOZCHLGF-UHFFFAOYSA-N	LDCXTNLOZCHLGF	COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1	COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1	2-bromo-N-{2-[4-(furan-2-yl)phenyl]-2-hydroxyethyl}-5-methoxybenzamide	2-bromo-N-{2-[4-(furan-2-yl)phenyl]-2-hydroxyethyl}-5-methoxybenzamide;2097903-41-6;2-bromo-N-[2-[4-(furan-2-yl)phenyl]-2-hydroxyethyl]-5-methoxybenzamide;AKOS032466009;F6517-3794;Row84208	415.04192	3.229250000000002	both	mcescaf	pluskal_nencka_mce_5000_I6_id
SWAYDMBIVODOHV-HIXSDJFHSA-N	SWAYDMBIVODOHV	c1ccc(C(=NN=C2N=Nc3ccccc23)c2ccccc2)cc1	c1ccc(C(=N/N=C2/N=Nc3ccccc23)c2ccccc2)cc1	Row134262	Row134262	310.121846	4.438360000000003	positive	mcescaf	pluskal_nencka_mce_5000_I6_id
QUSKWMTYAAPXGX-UHFFFAOYSA-N	QUSKWMTYAAPXGX	O=C(CSC1=NNC2=NCCCN21)c1ccc(Cl)cc1	O=C(CSC1=NNC2=NCCCN21)c1ccc(Cl)cc1	Row203709	Row203709	308.04986	2.1370900000000006	positive	mcescaf	pluskal_nencka_mce_5000_I7_id
ILHOWRNEZVJEER-UHFFFAOYSA-N	ILHOWRNEZVJEER	Cc1cc(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)c(C)cc1	Cc1cc(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)c(C)cc1	1105211-11-7	1105211-11-7;1-(2,5-dimethylbenzyl)-3-(1-(methylsulfonyl)piperidin-4-yl)-4-(thiophen-2-yl)-1H-1,2,4-triazol-5(4H)-one;1-[(2,5-dimethylphenyl)methyl]-3-(1-methanesulfonylpiperidin-4-yl)-4-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one;2-[(2,5-dimethylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-4-thiophen-2-yl-1,2,4-triazol-3-one;AKOS024511459;VU0645529-1;F5499-0027;Row88463	446.144633	3.3906800000000024	positive	mcescaf	pluskal_nencka_mce_5000_I7_id
RVVHWRBZRSIIDN-UHFFFAOYSA-N	RVVHWRBZRSIIDN	c1cc(-c2nc3c(ccc(NCc4cccs4)c3)o2)cnc1	c1cc(-c2nc3c(ccc(NCc4cccs4)c3)o2)cnc1	2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-5-amine	2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-5-amine;2-pyridin-3-yl-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-5-amine;881446-11-3;STK283866;AKOS001480051;AN-465/43369430;N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]-N-(2-thienylmethyl)amine;Row180829	307.077933	3.319640000000001	positive	mcescaf	pluskal_nencka_mce_5000_I7_id
BQKBKHUTIHGCIT-UHFFFAOYSA-N	BQKBKHUTIHGCIT	COc1c(OC(C)C)c(Br)cc(C(=S)N2CCCCC2)c1	COc1c(OC(C)C)c(Br)cc(C(=S)N2CCCCC2)c1	(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-piperidin-1-ylmethanethione	(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-piperidin-1-ylmethanethione;AKOS002257020;1-(3-bromo-4-isopropoxy-5-methoxybenzothioyl)piperidine;F3099-6832;(3-bromo-4-isopropoxy-5-methoxyphenyl)(piperidin-1-yl)methanethione;Row234982	371.055462	3.426770000000002	positive	mcescaf	pluskal_nencka_mce_5000_I7_id
OZHBXYLFOLKOAP-UHFFFAOYSA-N	OZHBXYLFOLKOAP	CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1	CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1	N-[3-(4-ethylphenoxy)propyl]-4-(5-oxopyrrolidin-3-yl)benzenesulfonamide	N-[3-(4-ethylphenoxy)propyl]-4-(5-oxopyrrolidin-3-yl)benzenesulfonamide;STK271486;AKOS001729705;AKOS022017683;AO-080/43342565;SR-01000295687;SR-01000295687-1;N-[3-(4-ethylphenoxy)propyl]-4-(5-oxo-3-pyrrolidinyl)benzenesulfonamide;N-[3-(4-ETHYLPHENOXY)PROPYL]-4-(5-OXOPYRROLIDIN-3-YL)BENZENE-1-SULFONAMIDE;Row196026	402.161328	1.92006	both	mcescaf	pluskal_nencka_mce_5000_I7_id
LAJAGAVUZGSOQL-UHFFFAOYSA-N	LAJAGAVUZGSOQL	Cc1cc(=O)c(OCC(=O)Nc2ccccc2-c2nn(C)nn2)cn1C	Cc1cc(=O)c(OCC(=O)Nc2ccccc2-c2nn(C)nn2)cn1C	STL569327	STL569327;AKOS032426448;AO-022/43514349;2-[(1,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]-N-[2-(2-methyl-2H-tetraazol-5-yl)phenyl]acetamide;2-[(1,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]-N-[2-(2-methyl-2H-tetrazol-5-yl)phenyl]acetamide;Row194845	354.144038	0.5238599999999995	both	mcescaf	pluskal_nencka_mce_5000_I7_id
JXNOIWSSMRDUSS-UHFFFAOYSA-N	JXNOIWSSMRDUSS	CSc1nc2cc3c(cc2n1C(=O)c1cc(Cl)ccc1)OCCO3	CSc1nc2cc3c(cc2n1C(=O)c1cc(Cl)ccc1)OCCO3	Oprea1_710301	Oprea1_710301;(3-chlorophenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone;1-(3-chlorobenzoyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl methyl sulfide;Row165835	360.033541	2.35534	positive	mcescaf	pluskal_nencka_mce_5000_I7_id
QQDRXROVPDEWJH-UHFFFAOYSA-N	QQDRXROVPDEWJH	COc1cc(NC(=O)CSc2nnc(-c3c(C)occ3)o2)cc(OC)c1	COc1cc(NC(=O)CSc2nnc(-c3c(C)occ3)o2)cc(OC)c1	N-(3,5-dimethoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide	N-(3,5-dimethoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;N-(3,5-dimethoxyphenyl)-2-{[5-(2-methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide;N-(3,5-dimethoxyphenyl)-2-{[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide;STK226458;AKOS000639829;AP-853/43261953;Row222098	375.088892	1.53785	both	mcescaf	pluskal_nencka_mce_5000_I7_id
HKEGJXKBPGPPGF-UHFFFAOYSA-N	HKEGJXKBPGPPGF	Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1	Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1	1448122-70-0	1448122-70-0;N-((1-cyclopentyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl)-1-methyl-1H-imidazole-4-sulfonamide;N-[(1-cyclopentyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]-1-methyl-1H-imidazole-4-sulfonamide;AKOS024563233;VU0549197-1;F6440-3060;N-[(1-CYCLOPENTYL-4,5,6,7-TETRAHYDROINDAZOL-3-YL)METHYL]-1-METHYLIMIDAZOLE-4-SULFONAMIDE;Row68585	363.172896	1.816859999999999	positive	mcescaf	pluskal_nencka_mce_5000_I8_id
XOHPJKRGVWTDEY-UHFFFAOYSA-N	XOHPJKRGVWTDEY	Cc1c(C)cc(OCc2ccc(C(=O)n3cc(I)cn3)cc2)cc1	Cc1c(C)cc(OCc2ccc(C(=O)n3cc(I)cn3)cc2)cc1	1-{4-[(3,4-dimethylphenoxy)methyl]benzoyl}-4-iodo-1H-pyrazole	1-{4-[(3,4-dimethylphenoxy)methyl]benzoyl}-4-iodo-1H-pyrazole;{4-[(3,4-dimethylphenoxy)methyl]phenyl}(4-iodo-1H-pyrazol-1-yl)methanone;491829-42-6;STK298595;[4-[(3,4-dimethylphenoxy)methyl]phenyl]-(4-iodopyrazol-1-yl)methanone;AKOS003990502;AK-968/15609392;Row156260	432.033476	3.6907900000000025	missing	mcescaf	pluskal_nencka_mce_5000_I8_id
ZUJWYAXFWKMDST-UHFFFAOYSA-N	ZUJWYAXFWKMDST	COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1	COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1	2194849-30-2	2194849-30-2;methyl 4-{[3-(1H-1,2,3-triazol-1-yl)azetidin-1-yl]sulfonyl}benzoate;methyl 4-((3-(1H-1,2,3-triazol-1-yl)azetidin-1-yl)sulfonyl)benzoate;AKOS032696206;F6473-2454;methyl 4-[3-(triazol-1-yl)azetidin-1-yl]sulfonylbenzoate;Row68319	322.073576	0.1475799999999993	both	mcescaf	pluskal_nencka_mce_5000_I8_id
NIKROWXEMQXOEE-UHFFFAOYSA-N	NIKROWXEMQXOEE	CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O	CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O	2380181-18-8	2380181-18-8;N-(1-methyl-1H-pyrazol-4-yl)-2-[6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]propanamide;AKOS040704404;N-(1-Methylpyrazol-4-yl)-2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanamide;Row71935	315.094309	1.65987	both	mcescaf	pluskal_nencka_mce_5000_I8_id
YOGWKASPFMHQRU-UHFFFAOYSA-N	YOGWKASPFMHQRU	CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1	4-{[({[4-(dimethylamino)phenyl]sulfanyl}methoxy)methyl]sulfanyl}-N,N-dimethylaniline	4-{[({[4-(dimethylamino)phenyl]sulfanyl}methoxy)methyl]sulfanyl}-N,N-dimethylaniline;AH-034/11365678;4-[[4-(dimethylamino)phenyl]sulfanylmethoxymethylsulfanyl]-N,N-dimethylaniline;Row134542	348.133005	3.6573600000000015	positive	mcescaf	pluskal_nencka_mce_5000_I8_id
INOSGLVKSDLSNX-UHFFFAOYSA-N	INOSGLVKSDLSNX	COc1c(OC)cc(C(=O)N2CCOC3CCCCC32)cc1	COc1c(OC)cc(C(=O)N2CCOC3CCCCC32)cc1	AKOS016385825	AKOS016385825;Row235133	305.162708	1.5078699999999992	positive	mcescaf	pluskal_nencka_mce_5000_I8_id
DWOIFDXFGPICEI-UHFFFAOYSA-N	DWOIFDXFGPICEI	N#CCn1nc(-c2ccccc2Cl)c2c1-c1ccccc1C2	N#CCn1nc(-c2ccccc2Cl)c2c1-c1ccccc1C2	(3-(2-chlorophenyl)indeno[1,2-c]pyrazol-1(4H)-yl)acetonitrile	(3-(2-chlorophenyl)indeno[1,2-c]pyrazol-1(4H)-yl)acetonitrile;AI-204/33265068;2-[3-(2-chlorophenyl)-4H-indeno[1,2-c]pyrazol-1-yl]acetonitrile;Row139359	305.071975	3.4288200000000018	positive	mcescaf	pluskal_nencka_mce_5000_I8_id
BACYKUYEDZFYGB-UHFFFAOYSA-N	BACYKUYEDZFYGB	O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1	O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1	1448038-07-0	1448038-07-0;1-cyclopropyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-(thiophen-2-yl)urea;3-cyclopropyl-3-({imidazo[1,2-a]pyridin-3-yl}methyl)-1-(thiophen-2-yl)urea;AKOS024553707;F6403-0655;1-cyclopropyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-thiophen-2-ylurea;Row76704	312.104482	2.942770000000001	both	mcescaf	pluskal_nencka_mce_5000_I8_id
BAIBHHFWCVKLOO-UHFFFAOYSA-N	BAIBHHFWCVKLOO	CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C	CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C	N-[(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-N-(2-methylphenyl)acetamide	N-[(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-N-(2-methylphenyl)acetamide;Oprea1_706714;STK268180;AKOS001607450;N-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-N-(2-methylphenyl)acetamide;AK-918/37074011;SR-01000408558;SR-01000408558-1;N-[(5,6-DICHLORO-1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)METHYL]-N-(2-METHYLPHENYL)ACETAMIDE;Row145565	376.038148	3.3636800000000022	positive	mcescaf	pluskal_nencka_mce_5000_I9_id
SCXKMKVYMUCOJD-UHFFFAOYSA-N	SCXKMKVYMUCOJD	CCOc1cc2c(cc1)N=C(c1ccc(C)cc1)NN=C2c1ccc(OC)cc1	CCOc1cc2c(cc1)N=C(c1ccc(C)cc1)NN=C2c1ccc(OC)cc1	7-ethoxy-5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine	7-ethoxy-5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine;AKOS000576095;AG-690/40719724;Row132164	385.179027	3.3119500000000013	positive	mcescaf	pluskal_nencka_mce_5000_I9_id
YCYDPTCOCAIGBZ-UHFFFAOYSA-N	YCYDPTCOCAIGBZ	COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1	COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1	1428364-12-8	1428364-12-8;methyl 4-((4-(2-methoxyphenoxy)but-2-yn-1-yl)carbamoyl)benzoate;METHYL 4-{[4-(2-METHOXYPHENOXY)BUT-2-YN-1-YL]CARBAMOYL}BENZOATE;AKOS024554597;VU0547646-1;F6412-1274;methyl 4-[4-(2-methoxyphenoxy)but-2-ynylcarbamoyl]benzoate;Row83322	353.126323	1.2597599999999995	both	mcescaf	pluskal_nencka_mce_5000_I9_id
YDZDREYVCFSUII-UHFFFAOYSA-N	YDZDREYVCFSUII	COC(=O)c1c(C)c(C#N)c(NC(=O)c2cnccc2)s1	COC(=O)c1c(C)c(C#N)c(NC(=O)c2cnccc2)s1	methyl 4-cyano-3-methyl-5-[(3-pyridinylcarbonyl)amino]-2-thiophenecarboxylate	methyl 4-cyano-3-methyl-5-[(3-pyridinylcarbonyl)amino]-2-thiophenecarboxylate;Oprea1_301358;STK324456;AKOS000438132;methyl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate;AP-970/12575639;SR-01000247876;SR-01000247876-1;methyl 4-cyano-3-methyl-5-[(pyridin-3-ylcarbonyl)amino]thiophene-2-carboxylate;Row224150	301.052112	1.7626499999999998	both	mcescaf	pluskal_nencka_mce_5000_I9_id
WZZRRRPRLGPARJ-UHFFFAOYSA-N	WZZRRRPRLGPARJ	COc1c2nc(NCc3ncccn3)sc2c(Cl)cc1	COc1c2nc(NCc3ncccn3)sc2c(Cl)cc1	7-chloro-4-methoxy-N-[(pyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine	7-chloro-4-methoxy-N-[(pyrimidin-2-yl)methyl]-1,3-benzothiazol-2-amine;2640972-75-2;AKOS040725253;F6755-7677;Row100702	306.03421	2.0342499999999992	positive	mcescaf	pluskal_nencka_mce_5000_I9_id
RYVRZTBJJBDZRN-UHFFFAOYSA-N	RYVRZTBJJBDZRN	Cc1ccccc1N1CC(C(=O)OCc2noc(-c3ccco3)c2)CC1=O	Cc1ccccc1N1CC(C(=O)OCc2noc(-c3ccco3)c2)CC1=O	1211601-34-1	1211601-34-1;[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(5-(furan-2-yl)isoxazol-3-yl)methyl 5-oxo-1-(o-tolyl)pyrrolidine-3-carboxylate;AKOS024653033;F2496-1415;Row88513	366.121572	2.4692700000000007	positive	mcescaf	pluskal_nencka_mce_5000_I9_id
DDYLHPLCGDKVFH-UHFFFAOYSA-N	DDYLHPLCGDKVFH	OCC1CCN(c2ccc3ccc(Br)cc3n2)CC1	OCC1CCN(c2ccc3ccc(Br)cc3n2)CC1	[1-(7-bromoquinolin-2-yl)piperidin-4-yl]methanol	[1-(7-bromoquinolin-2-yl)piperidin-4-yl]methanol;2415603-87-9;(1-(7-Bromoquinolin-2-yl)piperidin-4-yl)methanol;AKOS040725075;Row95413	320.052425	2.3969700000000005	positive	mcescaf	pluskal_nencka_mce_5000_I9_id
KOCNFZBSJAJMIP-UHFFFAOYSA-N	KOCNFZBSJAJMIP	CCOc1cc(Cl)c(S(=O)(=O)NCc2cc3c(cc2)OCO3)cc1Cl	CCOc1cc(Cl)c(S(=O)(=O)NCc2cc3c(cc2)OCO3)cc1Cl	N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide	N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide;825608-63-7;STL429946;AKOS000601055;AP-263/43028221;Z283280500;Row213272	403.004799	2.04935	missing	mcescaf	pluskal_nencka_mce_5000_I9_id
GOPDTJMAMUZZSL-UHFFFAOYSA-N	GOPDTJMAMUZZSL	COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1	COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1	N-(4-methoxyphenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide	N-(4-methoxyphenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide;633284-11-4;MLS000535037;CHEMBL1570575;HMS2335I05;STK772961;AKOS001676394;SMR000142474;AJ-292/41342478;SR-01000506252;SR-01000506252-1;Row141103	333.157623	1.6815799999999994	both	mcescaf	pluskal_nencka_mce_5000_I10_id
AITGBRXOLACPPZ-UHFFFAOYSA-N	AITGBRXOLACPPZ	CC(C)CCCC(C)NC(=O)c1ccc(Br)o1	CC(C)CCCC(C)NC(=O)c1ccc(Br)o1	5-bromo-N-(6-methylheptan-2-yl)furan-2-carboxamide	5-bromo-N-(6-methylheptan-2-yl)furan-2-carboxamide;5-bromo-N-(1,5-dimethylhexyl)-2-furamide;STK451925;AKOS003301281;AKOS017265816;AK-968/41927631;Z54331992;Row163358	301.067741	3.9319900000000025	positive	mcescaf	pluskal_nencka_mce_5000_I10_id
RIEPRPUGVAFDCS-UHFFFAOYSA-N	RIEPRPUGVAFDCS	O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1	O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1	AKOS040871283	AKOS040871283;Row73602	360.105625	2.925660000000001	positive	mcescaf	pluskal_nencka_mce_5000_I10_id
ZMKNIYSMKQDYHP-UHFFFAOYSA-N	ZMKNIYSMKQDYHP	COc1cc(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c(OC)cc1	COc1cc(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c(OC)cc1	898650-82-3	898650-82-3;Row68627	304.15354	1.3823399999999992	both	mcescaf	pluskal_nencka_mce_5000_I10_id
JYUZNZXCQSHXII-UHFFFAOYSA-N	JYUZNZXCQSHXII	Cc1cc(Cn2c(=O)n(CCNC(=O)C(C)C)c3c2cccn3)ccc1	Cc1cc(Cn2c(=O)n(CCNC(=O)C(C)C)c3c2cccn3)ccc1	2-METHYL-N-(2-{1-[(3-METHYLPHENYL)METHYL]-2-OXO-1H,2H,3H-IMIDAZO[4,5-B]PYRIDIN-3-YL}ETHYL)PROPANAMIDE	2-METHYL-N-(2-{1-[(3-METHYLPHENYL)METHYL]-2-OXO-1H,2H,3H-IMIDAZO[4,5-B]PYRIDIN-3-YL}ETHYL)PROPANAMIDE;AKOS021899026	352.189926	2.688970000000001	positive	mcescaf	pluskal_nencka_mce_5000_I10_id
IAGMYQWCKILWNO-UHFFFAOYSA-N	IAGMYQWCKILWNO	COC1(CNC(=O)C2CC=CCC2)CCN(S(C)(=O)=O)CC1	COC1(CNC(=O)C2CC=CCC2)CCN(S(C)(=O)=O)CC1	2415599-22-1	2415599-22-1;N-[(1-methanesulfonyl-4-methoxypiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide;AKOS040698696;N-((4-Methoxy-1-(methylsulfonyl)piperidin-4-yl)methyl)cyclohex-3-ene-1-carboxamide;N-[(4-Methoxy-1-methylsulfonylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide;Row99369	330.161328	0.8995000000000002	both	mcescaf	pluskal_nencka_mce_5000_I10_id
PGVPJYXSPQNOBQ-UHFFFAOYSA-N	PGVPJYXSPQNOBQ	Cc1cc(-n2ncc3c2nc2SCC(CC(=O)Nc4cccc(C)n4)n2c3=O)ccc1	Cc1cc(-n2ncc3c2nc2SCC(CC(=O)Nc4cccc(C)n4)n2c3=O)ccc1	952852-71-0	952852-71-0;2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-trien-12-yl]-N-(6-methylpyridin-2-yl)acetamide;AKOS024650901;F2481-0910;N-(6-methylpyridin-2-yl)-2-(4-oxo-1-(m-tolyl)-1,4,6,7-tetrahydropyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-6-yl)acetamide;Row82839	432.136845	2.9530600000000007	positive	mcescaf	pluskal_nencka_mce_5000_I10_id
COGGLYNQWOZPEI-UHFFFAOYSA-N	COGGLYNQWOZPEI	Cc1cc(C)c(S(=O)(=O)NCC2(O)CCCc3c2ccs3)cc1C	Cc1cc(C)c(S(=O)(=O)NCC2(O)CCCc3c2ccs3)cc1C	N-[(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]-2,4,5-trimethylbenzene-1-sulfonamide	N-[(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]-2,4,5-trimethylbenzene-1-sulfonamide;2549026-90-4;AKOS040698953;F6507-8036;Row103351	365.111936	2.794200000000001	negative	mcescaf	pluskal_nencka_mce_5000_I10_id
HIJGHHDHPBWZNV-UHFFFAOYSA-N	HIJGHHDHPBWZNV	CCc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)c(CC)c1	CCc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)c(CC)c1	1013777-84-8	1013777-84-8;8-(3,5-diethylpyrazol-1-yl)-1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-ylpurine-2,6-dione;8-(3,5-Diethylpyrazolyl)-1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione;AKOS005186698;VU0491061-1;F2475-2086;Z992283228;8-(3,5-diethyl-1H-pyrazol-1-yl)-1-(3,3-dimethyl-2-oxobutyl)-7-isopropyl-3-methyl-1H-purine-2,6(3H,7H)-dione;Row91719	428.253589	3.4752300000000025	positive	mcescaf	pluskal_nencka_mce_5000_I11_id
FGRVCZCWVGQNAN-UHFFFAOYSA-N	FGRVCZCWVGQNAN	CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1	CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1	391952-60-6	391952-60-6;2-(2,4-dichlorophenoxy)-N-((5-(methylthio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)acetamide;2-(2,4-dichlorophenoxy)-N-{[4-(3-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide;Oprea1_201427;AKOS024579103;F0508-3515;2-(2,4-dichlorophenoxy)-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]acetamide;Row98612	436.052752	3.429770000000002	both	mcescaf	pluskal_nencka_mce_5000_I11_id
YKFPUSLVOYDVOP-UHFFFAOYSA-N	YKFPUSLVOYDVOP	O=S1(=O)CCC(SCc2ccc(Br)cc2)C1	O=S1(=O)CCC(SCc2ccc(Br)cc2)C1	4-bromobenzyl 1,1-dioxidotetrahydro-3-thienyl sulfide	4-bromobenzyl 1,1-dioxidotetrahydro-3-thienyl sulfide;AO-080/43342537;3-[(4-bromophenyl)methylsulfanyl]thiolane 1,1-dioxide;Z2062215633;Row196014	319.954034	2.814690000000001	missing	mcescaf	pluskal_nencka_mce_5000_I11_id
VWOCGUKYAHXHNT-UHFFFAOYSA-N	VWOCGUKYAHXHNT	CC1CCC(C(C)C)C(OCC(O)CN2CCOCC2)C1	CC1CCC(C(C)C)C(OCC(O)CN2CCOCC2)C1	Oprea1_059839	"Oprea1_059839;Oprea1_711427;CBDivE_012734;CHEMBL1625416;SCHEMBL12858190;VWOCGUKYAHXHNT-UHFFFAOYSA-N;STK972868;AKOS000525844;AKOS016286712;AB00076162-01;1-[(2-Isopropyl-5-methylcyclohexyl)oxy]-3-(4-morpholinyl)-2-propanol #;Propan-2-ol, 1-(2-isopropyl-5-methylcyclohexyloxy)-3-(4-morpholyl)-;1-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-3-(morpholin-4-yl)propan-2-ol;464920-72-7;Row68213;1-[(2-isopropyl-5-methylcyclohexyl)oxy]-3-(4-morpholinyl)-2-propanol hydrochloride;1-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-3-(morpholin-4-yl)propan-2-ol hydrochloride;SMR000137253;MLS000532314;CHEMBL1605874;AKOS026677618;VU0493862-1;F0050-0047;1-((2-isopropyl-5-methylcyclohexyl)oxy)-3-morpholinopropan-2-ol hydrochloride;""1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-morpholin-4-ylpropan-2-ol;hydrochloride"""	299.246044	2.1569000000000003	positive	mcescaf	pluskal_nencka_mce_5000_I11_id
ZPELXPVRBDAPIX-UHFFFAOYSA-N	ZPELXPVRBDAPIX	O=C(c1nccnc1)N(Cc1cscc1)CC(F)(F)F	O=C(c1nccnc1)N(Cc1cscc1)CC(F)(F)F	1235049-87-2	1235049-87-2;N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide;N-[(thiophen-3-yl)methyl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide;CHEMBL4983214;AKOS024522971;F5854-5618;Row80186	301.049668	2.6333800000000007	missing	mcescaf	pluskal_nencka_mce_5000_I11_id
OVAMSAGPVUYDIW-UHFFFAOYSA-N	OVAMSAGPVUYDIW	Cc1cc(C)c(-c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1	Cc1cc(C)c(-c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1	N-(5-mesityl-1,3,4-thiadiazol-2-yl)pivalamide	N-(5-mesityl-1,3,4-thiadiazol-2-yl)pivalamide;2,2-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propanamide;391226-07-6;Oprea1_088486;AKOS024574810;F0187-0039;Row72315	303.140533	3.1902000000000017	both	mcescaf	pluskal_nencka_mce_5000_I11_id
ZSQREIZQPIOWIU-UHFFFAOYSA-N	ZSQREIZQPIOWIU	CCc1c(C(=O)Nc2c(Cl)nccc2)nnn1-c1ccccc1	CCc1c(C(=O)Nc2c(Cl)nccc2)nnn1-c1ccccc1	AP-501/43403626	AP-501/43403626;N-(2-chloro-3-pyridinyl)-5-ethyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide;Row220024	327.088688	2.4503600000000008	positive	mcescaf	pluskal_nencka_mce_5000_I11_id
AZWVODXJYJUNOJ-UHFFFAOYSA-N	AZWVODXJYJUNOJ	c1c2CCCc2nnc1OCC1CCN(Cc2nc3c(CCC3)s2)CC1	c1c2CCCc2nnc1OCC1CCN(Cc2nc3c(CCC3)s2)CC1	2320376-56-3	2320376-56-3;4-({5H,6H,7H-cyclopenta[c]pyridazin-3-yloxy}methyl)-1-({4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}methyl)piperidine;AKOS040711331;2-[[4-(6,7-Dihydro-5H-cyclopenta[c]pyridazin-3-yloxymethyl)piperidin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;Row61707	370.182732	2.46554	positive	mcescaf	pluskal_nencka_mce_5000_I11_id
WKQVUKDOZVYYKZ-UHFFFAOYSA-N	WKQVUKDOZVYYKZ	O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1	O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1	2319852-27-0	2319852-27-0;N-(2-{[2,2'-bifuran]-5-yl}-2-hydroxyethyl)cyclohex-3-ene-1-carboxamide;AKOS040699544;N-[2-[5-(Furan-2-yl)furan-2-yl]-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide;Row87513	301.131408	2.6107700000000005	both	mcescaf	pluskal_nencka_mce_5000_I12_id
PPKCJEKHDCLMKO-UHFFFAOYSA-N	PPKCJEKHDCLMKO	O=C(c1csc(-c2ccccc2)n1)N1CC(Cn2nc(C3CC3)ccc2=O)C1	O=C(c1csc(-c2ccccc2)n1)N1CC(Cn2nc(C3CC3)ccc2=O)C1	2309313-45-7	2309313-45-7;6-cyclopropyl-2-{[1-(2-phenyl-1,3-thiazole-4-carbonyl)azetidin-3-yl]methyl}-2,3-dihydropyridazin-3-one;AKOS040711243;6-Cyclopropyl-2-[[1-(2-phenyl-1,3-thiazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one;Row73489	392.130697	3.4268500000000017	positive	mcescaf	pluskal_nencka_mce_5000_I12_id
BRAYFQBTHPPVDA-UHFFFAOYSA-N	BRAYFQBTHPPVDA	O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1	O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1	297149-75-8	297149-75-8;1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1H-indol-1-yl)dihydro-1H-pyrrole-2,5-dione;1-(3,5-dichlorophenyl)-3-(2,3-dihydroindol-1-yl)pyrrolidine-2,5-dione;1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1H-indol-1-yl)pyrrolidine-2,5-dione;Oprea1_862822;AKOS005105917;JS-0891;AA-768/33245034;1-(3,5-dichlorophenyl)-3-(indolin-1-yl)pyrrolidine-2,5-dione;1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1H-indol-1-yl)-2,5-pyrrolidinedione;Row104759	360.043233	2.8720700000000017	positive	mcescaf	pluskal_nencka_mce_5000_I12_id
CSNUIQWUBCROLT-UHFFFAOYSA-N	CSNUIQWUBCROLT	CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1	CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1	2379946-53-7	"2379946-53-7;Row57723;N-methyl-N-(piperidin-4-yl)-2-(trifluoromethyl)pyridin-4-amine dihydrochloride;AKOS040695023;""N-Methyl-N-piperidin-4-yl-2-(trifluoromethyl)pyridin-4-amine;dihydrochloride"""	259.129632	1.85328	positive	mcescaf	pluskal_nencka_mce_5000_I12_id
HYCSQNXBHCVGSS-UHFFFAOYSA-N	HYCSQNXBHCVGSS	O=C(Nc1nccs1)c1ccc(-c2c(Cl)cc(Cl)cc2)o1	O=C(Nc1nccs1)c1ccc(-c2c(Cl)cc(Cl)cc2)o1	5-(2,4-dichlorophenyl)-N-(1,3-thiazol-2-yl)furan-2-carboxamide	5-(2,4-dichlorophenyl)-N-(1,3-thiazol-2-yl)furan-2-carboxamide;MLS000579835;CHEMBL1351769;HMS2533A03;STK947651;AKOS002187084;NCGC00304012-01;SMR000199073;AB00333798-07;AP-845/41945704;5-(2,4-dichlorophenyl)-N-1,3-thiazol-2-yl-2-furamide;5-(2,4-dichlorophenyl)-N-(1,3-thiazol-2-yl)-2-furamide;Row221065	337.968354	4.146860000000001	both	mcescaf	pluskal_nencka_mce_5000_I12_id
OLULCLIPTSNJAJ-UHFFFAOYSA-N	OLULCLIPTSNJAJ	CC(C)C(=O)Nc1c(C(=O)NC2CN(C(=O)OC(C)(C)C)C2)cccn1	CC(C)C(=O)Nc1c(C(=O)NC2CN(C(=O)OC(C)(C)C)C2)cccn1	tert-butyl 3-[2-(2-methylpropanamido)pyridine-3-amido]azetidine-1-carboxylate	tert-butyl 3-[2-(2-methylpropanamido)pyridine-3-amido]azetidine-1-carboxylate;2415541-99-8;AKOS040695117;Row78322	362.195405	1.5898799999999988	both	mcescaf	pluskal_nencka_mce_5000_I12_id
IVJROAXRZMFFEK-UHFFFAOYSA-N	IVJROAXRZMFFEK	c1cc(-c2csnn2)ccc1-c1ccc(-c2csnn2)cc1	c1cc(-c2csnn2)ccc1-c1ccc(-c2csnn2)cc1	4-[4'-(1,2,3-thiadiazol-4-yl)[1,1'-biphenyl]-4-yl]-1,2,3-thiadiazole	4-[4'-(1,2,3-thiadiazol-4-yl)[1,1'-biphenyl]-4-yl]-1,2,3-thiadiazole;4-[4-[4-(thiadiazol-4-yl)phenyl]phenyl]thiadiazole;AKOS004904445;AO-638/15167043;Row207241	322.034688	3.2505400000000018	missing	mcescaf	pluskal_nencka_mce_5000_I12_id
HEHPDOBUOASSAH-UHFFFAOYSA-N	HEHPDOBUOASSAH	Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1	Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1	1448076-95-6	1448076-95-6;N-(2-hydroxy-2-(1-methyl-1H-indol-3-yl)ethyl)-4-methylthiophene-2-carboxamide;N-[2-hydroxy-2-(1-methyl-1H-indol-3-yl)ethyl]-4-methylthiophene-2-carboxamide;N-[2-HYDROXY-2-(1-METHYLINDOL-3-YL)ETHYL]-4-METHYLTHIOPHENE-2-CARBOXAMIDE;AKOS024538157;F6200-3005;Row75641	314.108899	2.4190700000000005	positive	mcescaf	pluskal_nencka_mce_5000_I12_id
LQNQGGJJGMJLHT-UHFFFAOYSA-N	LQNQGGJJGMJLHT	CCOc1cc2c(cc1)cc(-c1csc(CC#N)n1)c(=O)o2	CCOc1cc2c(cc1)cc(-c1csc(CC#N)n1)c(=O)o2	2-[4-(7-ETHOXY-2-OXO-2H-CHROMEN-3-YL)-1,3-THIAZOL-2-YL]ACETONITRILE	2-[4-(7-ETHOXY-2-OXO-2H-CHROMEN-3-YL)-1,3-THIAZOL-2-YL]ACETONITRILE;Oprea1_613348;2-[4-(7-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile;AKOS001599417;EU-0068863;SR-01000405946;SR-01000405946-1;[4-(7-ethoxy-2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acetonitrile;Row134573	312.056863	2.955610000000002	positive	mcescaf	pluskal_nencka_mce_5000_I13_id
BATVBXTYVPVEBL-UHFFFAOYSA-N	BATVBXTYVPVEBL	CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1	CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1	1013783-25-9	1013783-25-9;N-(4-(3,5-dimethylpiperidine-1-carbonyl)-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)benzo[d][1,3]dioxole-5-carboxamide;N-[4-(3,5-dimethylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2H-1,3-benzodioxole-5-carboxamide;AKOS024647656;SR-01000912682;SR-01000912682-1;F2422-0660;N-[4-(3,5-dimethylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide;Row96539	441.172227	2.578940000000001	both	mcescaf	pluskal_nencka_mce_5000_I13_id
NUNWSNLNBHEVFL-UHFFFAOYSA-N	NUNWSNLNBHEVFL	Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)[nH]n3c(=O)cc(C)nc23)cc1	Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)[nH]n3c(=O)cc(C)nc23)cc1	1351821-48-1	1351821-48-1;5-methyl-3-(4-methylbenzenesulfonyl)-2-(phenylamino)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one;5-methyl-3-[(4-methylphenyl)sulfonyl]-2-(phenylamino)pyrazolo[1,5-a]pyrimidin-7(4H)-one;STL145768;AKOS005746622;2-anilino-5-methyl-3-(4-methylphenyl)sulfonyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;Row85666	394.109961	2.814860000000001	both	mcescaf	pluskal_nencka_mce_5000_I13_id
BEJQIAIWDUZFKU-UHFFFAOYSA-N	BEJQIAIWDUZFKU	COc1c(OC)c(OC)c(C(=O)Nc2cc3c(cc2)CCN(C(=O)c2ccccc2)C3)cc1	COc1c(OC)c(OC)c(C(=O)Nc2cc3c(cc2)CCN(C(=O)c2ccccc2)C3)cc1	955671-65-5	955671-65-5;N-(2-benzoyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-2,3,4-trimethoxybenzamide;AKOS024647237;F2416-0861;N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,3,4-trimethoxybenzamide;Row93639	446.184172	2.176519999999999	positive	mcescaf	pluskal_nencka_mce_5000_I13_id
IFJONHLXYNDRNC-UHFFFAOYSA-N	IFJONHLXYNDRNC	CCC(C)Nc1nc(NC(C)(C)C)nc(N2CCOCC2)n1	CCC(C)Nc1nc(NC(C)(C)C)nc(N2CCOCC2)n1	N~2~-(sec-butyl)-N~4~-(tert-butyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine	N~2~-(sec-butyl)-N~4~-(tert-butyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine;Oprea1_675805;Oprea1_875716;4-N-butan-2-yl-2-N-tert-butyl-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;AKOS000593794;AKOS024303903;AG-690/33918006;SR-01000310480;SR-01000310480-1;Row129958	308.23246	0.9871700000000004	positive	mcescaf	pluskal_nencka_mce_5000_I13_id
DVTWSAAHZSNEQC-UHFFFAOYSA-N	DVTWSAAHZSNEQC	Cc1cc(C)nc(OC2CCN(C(=O)N3CCNC3=O)C2)n1	Cc1cc(C)nc(OC2CCN(C(=O)N3CCNC3=O)C2)n1	2034435-10-2	2034435-10-2;1-(3-((4,6-dimethylpyrimidin-2-yl)oxy)pyrrolidine-1-carbonyl)imidazolidin-2-one;1-{3-[(4,6-dimethylpyrimidin-2-yl)oxy]pyrrolidine-1-carbonyl}imidazolidin-2-one;AKOS026690558;F6478-1034;1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]imidazolidin-2-one;Row60582	305.148789	0.11991	positive	mcescaf	pluskal_nencka_mce_5000_I13_id
LHDFHQGGZJPEFD-UHFFFAOYSA-N	LHDFHQGGZJPEFD	O=C(CCCn1c(=O)[nH]c2c(cc(Br)cc2)c1=O)NCc1cc(Cl)ccc1	O=C(CCCn1c(=O)[nH]c2c(cc(Br)cc2)c1=O)NCc1cc(Cl)ccc1	AKOS001752913	AKOS001752913;F6548-1122;4-(6-bromo-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-N-(3-chlorobenzyl)butanamide;4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide;892284-73-0;Row89421	449.014181	4.518950000000003	both	mcescaf	pluskal_nencka_mce_5000_I13_id
AXBPZQNWWIKQBR-UHFFFAOYSA-N	AXBPZQNWWIKQBR	Cc1cc2nc(C)c(NC(=O)C(C)Oc3cc(C)c(C)cc3)c(=O)n2cc1	Cc1cc2nc(C)c(NC(=O)C(C)Oc3cc(C)c(C)cc3)c(=O)n2cc1	1060281-00-6	1060281-00-6;N-(2,8-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-2-(3,4-dimethylphenoxy)propanamide;N-(2,8-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-(3,4-dimethylphenoxy)propanamide;N-{2,8-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-2-(3,4-dimethylphenoxy)propanamide;F5075-4513;AKOS024495311;VU0633600-1;Row69880	365.173942	2.958000000000002	positive	mcescaf	pluskal_nencka_mce_5000_I13_id
SQHTZSLPFIQMAT-UHFFFAOYSA-N	SQHTZSLPFIQMAT	O=C(CC1CCCC1)N(CCc1cccs1)Cc1cocc1	O=C(CC1CCCC1)N(CCc1cccs1)Cc1cocc1	1428365-20-1	1428365-20-1;2-cyclopentyl-N-(furan-3-ylmethyl)-N-(2-(thiophen-2-yl)ethyl)acetamide;2-cyclopentyl-N-[(furan-3-yl)methyl]-N-[2-(thiophen-2-yl)ethyl]acetamide;AKOS024556274;VU0548442-1;F6415-1203;2-cyclopentyl-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)acetamide;Row70919	317.14495	4.383280000000004	positive	mcescaf	pluskal_nencka_mce_5000_I14_id
YPQCYPMDMVLRDB-UHFFFAOYSA-N	YPQCYPMDMVLRDB	O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F	O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F	899948-72-2	899948-72-2;2-(3-fluorobenzenesulfonyl)-1-(2-fluorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine;1-(2-fluorophenyl)-2-((3-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine;HMS3524I10;MFCD07651601;AKOS002069757;AKOS021723404;SR-01000915257;SR-01000915257-1;F2706-0061;1-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine;Row102862	374.090055	3.3427700000000025	positive	mcescaf	pluskal_nencka_mce_5000_I14_id
SLSSACDRLLEJSK-UHFFFAOYSA-N	SLSSACDRLLEJSK	CCc1ccccc1NC(=O)COc1nnc(-n2cccn2)cc1	CCc1ccccc1NC(=O)COc1nnc(-n2cccn2)cc1	1428375-81-8	1428375-81-8;2-((6-(1H-pyrazol-1-yl)pyridazin-3-yl)oxy)-N-(2-ethylphenyl)acetamide;N-(2-ethylphenyl)-2-{[6-(1H-pyrazol-1-yl)pyridazin-3-yl]oxy}acetamide;AKOS024550953;F6363-0118;N-(2-ethylphenyl)-2-(6-pyrazol-1-ylpyridazin-3-yl)oxyacetamide;Row76545	323.138225	1.1544599999999994	positive	mcescaf	pluskal_nencka_mce_5000_I14_id
OILIFEKRZSNNCO-UHFFFAOYSA-N	OILIFEKRZSNNCO	COc1c(C(=O)Nc2nnc(-c3ccnn3C(C)C)o2)cc(Cl)cc1	COc1c(C(=O)Nc2nnc(-c3ccnn3C(C)C)o2)cc(Cl)cc1	1172266-89-5	1172266-89-5;5-chloro-N-(5-(1-isopropyl-1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl)-2-methoxybenzamide;5-chloro-2-methoxy-N-[5-(2-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]benzamide;5-chloro-2-methoxy-N-{5-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1,3,4-oxadiazol-2-yl}benzamide;AKOS024495181;VU0633501-1;F5074-0731;Row78673	361.094167	2.150549999999999	both	mcescaf	pluskal_nencka_mce_5000_I14_id
IQWJMLKROBYNKG-UHFFFAOYSA-N	IQWJMLKROBYNKG	Cn1nc(CNS(=O)(=O)Cc2cc(F)ccc2)cc1-c1ccco1	Cn1nc(CNS(=O)(=O)Cc2cc(F)ccc2)cc1-c1ccco1	1421500-43-7	1421500-43-7;1-(3-fluorophenyl)-N-((5-(furan-2-yl)-1-methyl-1H-pyrazol-3-yl)methyl)methanesulfonamide;1-(3-fluorophenyl)-N-{[5-(furan-2-yl)-1-methyl-1H-pyrazol-3-yl]methyl}methanesulfonamide;AKOS024548235;VU0543870-1;F6293-0245;1-(3-fluorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]methanesulfonamide;Row79567	349.089641	1.94936	positive	mcescaf	pluskal_nencka_mce_5000_I14_id
JYWBCHCOTHPYPI-UHFFFAOYSA-N	JYWBCHCOTHPYPI	Cc1c(C)c(OC(C)C(=O)N2CCC(Cn3nc4CCCCc4cc3=O)CC2)ccc1	Cc1c(C)c(OC(C)C(=O)N2CCC(Cn3nc4CCCCc4cc3=O)CC2)ccc1	2310122-63-3	2310122-63-3;2-({1-[2-(2,3-dimethylphenoxy)propanoyl]piperidin-4-yl}methyl)-2,3,5,6,7,8-hexahydrocinnolin-3-one;AKOS040711197;2-[[1-[2-(2,3-Dimethylphenoxy)propanoyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one;Row65920	423.252192	3.663680000000002	positive	mcescaf	pluskal_nencka_mce_5000_I14_id
VXNVVQWXKDKDDG-UHFFFAOYSA-N	VXNVVQWXKDKDDG	CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1	CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1	2034246-44-9	2034246-44-9;4-acetyl-N-(3-methyl-1-(2H-1,2,3-triazol-2-yl)butan-2-yl)benzenesulfonamide;4-acetyl-N-[3-methyl-1-(2H-1,2,3-triazol-2-yl)butan-2-yl]benzene-1-sulfonamide;AKOS026693174;F6514-7394;4-acetyl-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzenesulfonamide;Row67583	336.125611	1.3210799999999991	negative	mcescaf	pluskal_nencka_mce_5000_I14_id
VINOAMSBEGKXQK-UHFFFAOYSA-N	VINOAMSBEGKXQK	CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)(C)C)cc1	CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)(C)C)cc1	874787-89-0	874787-89-0;N-butyl-4-tert-butyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)benzene-1-sulfonamide;AKOS024659395;F2547-0117;Z147579986;N-butyl-4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide;4-(tert-butyl)-N-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzenesulfonamide;Row86047	387.1538	2.7992800000000013	missing	mcescaf	pluskal_nencka_mce_5000_I14_id
ASUSHCOVDVYKLN-UHFFFAOYSA-N	ASUSHCOVDVYKLN	O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1	O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1	2379948-61-3	2379948-61-3;3-{[4-(furan-2-yl)thiophen-2-yl]methyl}-1-(2-phenoxyethyl)urea;1-((4-(Furan-2-yl)thiophen-2-yl)methyl)-3-(2-phenoxyethyl)urea;1-[[4-(Furan-2-yl)thiophen-2-yl]methyl]-3-(2-phenoxyethyl)urea;AKOS040701207;Row94773	342.103813	2.989160000000002	both	mcescaf	pluskal_nencka_mce_5000_I15_id
OEBAKPHNYCQVGT-UHFFFAOYSA-N	OEBAKPHNYCQVGT	Cc1ccc(NC(=O)NCC(c2cc3c(cc2)OCO3)N2CCN(C)CC2)cc1	Cc1ccc(NC(=O)NCC(c2cc3c(cc2)OCO3)N2CCN(C)CC2)cc1	896341-35-8	896341-35-8;1-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl)-3-(p-tolyl)urea;3-[2-(2H-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-1-(4-methylphenyl)urea;AKOS024661456;SR-01000023316;SR-01000023316-1;F2573-0085;1-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)urea;Row93841	396.216141	1.4190700000000005	both	mcescaf	pluskal_nencka_mce_5000_I15_id
VIUWDNAEHXWKJB-UHFFFAOYSA-N	VIUWDNAEHXWKJB	N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1	N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1	2415469-55-3	2415469-55-3;2-(3-{[2-(trifluoromethyl)pyridin-4-yl]oxy}azetidin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile;2-[3-[2-(Trifluoromethyl)pyridin-4-yl]oxyazetidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile;AKOS040717774;Row76029	374.135446	2.451620000000001	positive	mcescaf	pluskal_nencka_mce_5000_I15_id
BXVHPUMUFVKZMZ-UHFFFAOYSA-N	BXVHPUMUFVKZMZ	O=S(=O)(c1cc2c(cc1)-c1c(cc(S(=O)(=O)N3CCCC3)cc1)C2)N1CCCC1	O=S(=O)(c1cc2c(cc1)-c1c(cc(S(=O)(=O)N3CCCC3)cc1)C2)N1CCCC1	2,7-bis(pyrrolidin-1-ylsulfonyl)-9H-fluorene	2,7-bis(pyrrolidin-1-ylsulfonyl)-9H-fluorene;325695-56-5;1-{[7-(pyrrolidine-1-sulfonyl)-9H-fluoren-2-yl]sulfonyl}pyrrolidine;Oprea1_232893;Oprea1_296107;1-[(7-pyrrolidin-1-ylsulfonyl-9H-fluoren-2-yl)sulfonyl]pyrrolidine;STK837571;AKOS000581046;1,1'-(9H-fluorene-2,7-diyldisulfonyl)dipyrrolidine;F1345-0437;1-((7-(1-PYRROLIDINYLSULFONYL)-9H-FLUOREN-2-YL)SULFONYL)PYRROLIDINE;Row90239	432.117749	2.12134	negative	mcescaf	pluskal_nencka_mce_5000_I15_id
POWOJWFPOWIRPX-UHFFFAOYSA-N	POWOJWFPOWIRPX	CCC(Sc1nc2nccnc2c(=O)n1Cc1cc2c(cc1)OCO2)C(=O)NC1CCCCC1	CCC(Sc1nc2nccnc2c(=O)n1Cc1cc2c(cc1)OCO2)C(=O)NC1CCCCC1	902857-65-2	902857-65-2;ChemDiv3_016053;HMS1518J15;AKOS001896797;2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide;2-({3-[(2H-1,3-benzodioxol-5-yl)methyl]-4-oxo-3,4-dihydropteridin-2-yl}sulfanyl)-N-cyclohexylbutanamide;2-{[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydropteridin-2-yl]thio}-N-cyclohexylbutanamide;Row87796	481.178375	2.6670300000000005	both	mcescaf	pluskal_nencka_mce_5000_I15_id
ROLQFYCJHDUCHH-UHFFFAOYSA-N	ROLQFYCJHDUCHH	CCOC(=O)Cc1c2c(nc(-c3ccccc3O)c1)ccc1ccccc12	CCOC(=O)Cc1c2c(nc(-c3ccccc3O)c1)ccc1ccccc12	CBKinase1_000456	CBKinase1_000456;CBKinase1_012856;Oprea1_702914;Oprea1_836851;SMSF0009623;[3-(2-Hydroxy-phenyl)-benzo[f]quinolin-1-yl]-acetic acid ethyl ester;AKOS000605175;CB01076;EU-0002001;AG-690/37024012;BRD-K14644391-001-01-9;ethyl [3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]acetate;ETHYL 2-[3-(2-HYDROXYPHENYL)BENZO[F]QUINOLIN-1-YL]ACETATE;Row131079	357.136493	3.112220000000001	positive	mcescaf	pluskal_nencka_mce_5000_I15_id
QPQJZKXMKKTUNP-UHFFFAOYSA-N	QPQJZKXMKKTUNP	CC(C)c1cc2c(cc1)Sc1c(cccn1)CC2N1CCN(C)CC1	CC(C)c1cc2c(cc1)Sc1c(cccn1)CC2N1CCN(C)CC1	8-isopropyl-6-(4-methyl-1-piperazinyl)-5,6-dihydro[1]benzothiepino[2,3-b]pyridine	8-isopropyl-6-(4-methyl-1-piperazinyl)-5,6-dihydro[1]benzothiepino[2,3-b]pyridine;Oprea1_675788;AE-641/30149005;CHEMBL1739956;6-(4-methylpiperazin-1-yl)-8-propan-2-yl-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine;Row107193	353.192569	3.820650000000003	positive	mcescaf	pluskal_nencka_mce_5000_I15_id
NTCTYOIHRNVDDU-RGVLZGJSSA-N	NTCTYOIHRNVDDU	CC(CC(=O)Nc1ccccc1C)=NNC(=O)Cc1csc(N)n1	C/C(CC(=O)Nc1ccccc1C)=N\NC(=O)Cc1csc(N)n1	(3E)-3-{2-[(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene}-N-(2-methylphenyl)butanamide	(3E)-3-{2-[(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene}-N-(2-methylphenyl)butanamide;CHEMBL3546267;STK011035;AKOS003241824;SR-01000314792;SR-01000314792-1;(3E)-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]-N-(2-methylphenyl)butanamide;Row117744	345.125946	1.2264799999999998	positive	mcescaf	pluskal_nencka_mce_5000_I15_id
AJCSUWGKNRMYLA-UHFFFAOYSA-N	AJCSUWGKNRMYLA	CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1	CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1	2380180-08-3	2380180-08-3;3-{3-[methyl({thieno[3,2-d]pyrimidin-4-yl})amino]azetidin-1-yl}pyrazine-2-carbonitrile;AKOS040715261;3-[3-[Methyl(thieno[3,2-d]pyrimidin-4-yl)amino]azetidin-1-yl]pyrazine-2-carbonitrile;Row65338	323.095314	0.4336299999999999	positive	mcescaf	pluskal_nencka_mce_5000_I16_id
UDWGMTYQFUUYMR-UHFFFAOYSA-N	UDWGMTYQFUUYMR	Cc1cc(N(C)C)nc(N2CCN(C(C)c3ccccc3)CC2)n1	Cc1cc(N(C)C)nc(N2CCN(C(C)c3ccccc3)CC2)n1	N,N,6-trimethyl-2-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-amine	N,N,6-trimethyl-2-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-amine;2549062-62-4;AKOS040708581;F6619-3671;Row96792	325.226646	1.86358	missing	mcescaf	pluskal_nencka_mce_5000_I16_id
BTEQIWOOAIBYES-HMMYKYKNSA-N	BTEQIWOOAIBYES	COc1ccc(C(CC2OC(=O)c3ccccc32)=NNC(N)=O)cc1	COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1	Row232218	Row232218	339.121906	1.74286	both	mcescaf	pluskal_nencka_mce_5000_I16_id
CKIAZWXGPAVPSH-UHFFFAOYSA-N	CKIAZWXGPAVPSH	Cc1cc(N(C)C2CCN(S(=O)(=O)C(C)C)CC2)ncn1	Cc1cc(N(C)C2CCN(S(=O)(=O)C(C)C)CC2)ncn1	2415532-32-8	2415532-32-8;N,6-dimethyl-N-[1-(propane-2-sulfonyl)piperidin-4-yl]pyrimidin-4-amine;AKOS040708457;N,6-Dimethyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-4-amine;Row59616	312.161997	0.9885	positive	mcescaf	pluskal_nencka_mce_5000_I16_id
UQRCVKMVKBEVFP-UHFFFAOYSA-N	UQRCVKMVKBEVFP	CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1	CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1	489413-78-7	489413-78-7;ethyl 2-[2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;STK565947;STL079647;AKOS000529023;AKOS005491686;ethyl [(2E)-2-({[(3,5,6-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}imino)-2,3-dihydro-1,3-thiazol-4-yl]acetate;ethyl [2-({[(3,5,6-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-1,3-thiazol-4-yl]acetate;Row112099	452.064668	2.723460000000001	negative	mcescaf	pluskal_nencka_mce_5000_I16_id
MIHKSQQQYBKAFO-CNHKJKLMSA-N	MIHKSQQQYBKAFO	O=C(CSc1ncccn1)NN=Cc1c(Cl)cc(Cl)cc1	O=C(CSc1ncccn1)N/N=C/c1c(Cl)cc(Cl)cc1	N'-(2,4-dichlorobenzylidene)-2-(2-pyrimidinylsulfanyl)acetohydrazide	N'-(2,4-dichlorobenzylidene)-2-(2-pyrimidinylsulfanyl)acetohydrazide;N'-[(E)-(2,4-dichlorophenyl)methylidene]-2-(pyrimidin-2-ylsulfanyl)acetohydrazide;NSC717464;STK698629;AKOS001715632;NSC-717464;N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide;AG-205/36870035;Row117641	339.995237	2.863080000000001	missing	mcescaf	pluskal_nencka_mce_5000_I16_id
UYPZKULSRMNUEL-UHFFFAOYSA-N	UYPZKULSRMNUEL	Cc1cc(C(=O)NCC(O)c2ccc(-c3cccs3)s2)c(C)o1	Cc1cc(C(=O)NCC(O)c2ccc(-c3cccs3)s2)c(C)o1	N-(2-{[2,2'-bithiophene]-5-yl}-2-hydroxyethyl)-2,5-dimethylfuran-3-carboxamide	N-(2-{[2,2'-bithiophene]-5-yl}-2-hydroxyethyl)-2,5-dimethylfuran-3-carboxamide;2097932-56-2;AKOS032459515;F6517-2096;N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-2,5-dimethylfuran-3-carboxamide;Row69274	347.064985	3.550980000000002	both	mcescaf	pluskal_nencka_mce_5000_I16_id
UHMDDADXRUDLBO-UHFFFAOYSA-N	UHMDDADXRUDLBO	COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O	COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O	methyl 2,6-bis(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)hexanoate	methyl 2,6-bis(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)hexanoate;361181-34-2;methyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate;SMR000034149;MLS000078557;ChemDiv1_001595;MLS002582081;CHEMBL1559132;HMS591I11;HMS2334I14;STK268313;ZINC13115940;AKOS001599975;AKOS021986803;UNM000000522201;AK-918/37083016;SR-01000413061;SR-01000413061-1;methyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)hexanoate;Row145573	452.194737	1.3125000000000002	positive	mcescaf	pluskal_nencka_mce_5000_I16_id
NKFWVKWAVPYGEH-UHFFFAOYSA-N	NKFWVKWAVPYGEH	NC(=O)C1CCN(C(c2cc(Cl)ccc2)c2c(O)n3nc(-c4ccco4)nc3s2)CC1	NC(=O)C1CCN(C(c2cc(Cl)ccc2)c2c(O)n3nc(-c4ccco4)nc3s2)CC1	1-[(3-CHLOROPHENYL)[2-(FURAN-2-YL)-6-HYDROXY-[1,2,4]TRIAZOLO[3,2-B][1,3]THIAZOL-5-YL]METHYL]PIPERIDINE-4-CARBOXAMIDE	1-[(3-CHLOROPHENYL)[2-(FURAN-2-YL)-6-HYDROXY-[1,2,4]TRIAZOLO[3,2-B][1,3]THIAZOL-5-YL]METHYL]PIPERIDINE-4-CARBOXAMIDE;AKOS005009226	457.097538	2.5304400000000005	both	mcescaf	pluskal_nencka_mce_5000_I17_id
OTAZKNLOTKUEQR-UHFFFAOYSA-N	OTAZKNLOTKUEQR	CC(=O)OCC12COC(c3cc4c(cc3)OCO4)C(C(C)=CC1C)C2C	CC(=O)OCC12COC(c3cc4c(cc3)OCO4)C(C(C)=CC1C)C2C	[4-(1,3-Benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate	[4-(1,3-Benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate;OTAZKNLOTKUEQR-UHFFFAOYSA-N;CBMicro_026021;Oprea1_249489;Oprea1_416236;CCG-22234;STL560915;AKOS000621658;AKOS022003630;BIM-0026085.P001;EU-0013944;UNM000000668801;AB00090523-01;AG-690/37009060;[4-(1,3-Benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate #;[4-(2H-1,3-BENZODIOXOL-5-YL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-6-EN-1-YL]METHYL ACETATE;Acetic acid, [6,8,9-trimethyl-4-(3,4-methylenedioxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl ester;Row131042	358.178024	2.9048700000000016	positive	mcescaf	pluskal_nencka_mce_5000_I17_id
VUTXBMBQYKLAKM-UHFFFAOYSA-N	VUTXBMBQYKLAKM	Cc1cc2c(cc1)oc(=O)n2CCOc1ccc(Br)cc1	Cc1cc2c(cc1)oc(=O)n2CCOc1ccc(Br)cc1	638142-11-7	638142-11-7;3-[2-(4-bromophenoxy)ethyl]-5-methyl-1,3-benzoxazol-2(3H)-one;3-[2-(4-bromophenoxy)ethyl]-5-methyl-1,3-benzoxazol-2-one;3-(2-(4-bromophenoxy)ethyl)-5-methylbenzo[d]oxazol-2(3H)-one;STK894997;AKOS001144801;AP-845/42282855;Z57728710;F1572-0099;3-[2-(4-BROMOPHENOXY)ETHYL]-5-METHYL-2,3-DIHYDRO-1,3-BENZOXAZOL-2-ONE;Row221133	347.015705	3.6987700000000014	missing	mcescaf	pluskal_nencka_mce_5000_I17_id
IGDMRORWPZKYBQ-CNHKJKLMSA-N	IGDMRORWPZKYBQ	O=C1C2C(C(=O)N1N=Cc1ccc(I)o1)C1C=CC2C12CC2	O=C1C2C(C(=O)N1/N=C/c1ccc(I)o1)C1C=CC2C12CC2	2-{[(E)-(5-iodofuran-2-yl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione	2-{[(E)-(5-iodofuran-2-yl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione;STK729274;AKOS000366599;AKOS024288826;AG-205/37007283;SR-01000214709;SR-01000214709-1;4-[(E)-(5-iodofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione;4-{[(5-iodo-2-furyl)methylene]amino}-spiro(4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-10,1'-cyclopropane)-3,5-dione;Row117930	407.99709	2.36059	positive	mcescaf	pluskal_nencka_mce_5000_I17_id
DSKLIJIAPSIFST-UHFFFAOYSA-N	DSKLIJIAPSIFST	Cc1cc(S(=O)(=O)N(C)Cc2c(C)n(C)nc2C)c(C)cc1	Cc1cc(S(=O)(=O)N(C)Cc2c(C)n(C)nc2C)c(C)cc1	N,2,5-trimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide	N,2,5-trimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide;N,2,5-trimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide;Oprea1_143958;STK421673;AKOS003299908;N~1~,2,5-TRIMETHYL-N~1~-[(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)METHYL]-1-BENZENESULFONAMIDE;Row161681	321.151098	2.09292	positive	mcescaf	pluskal_nencka_mce_5000_I17_id
LWZPSPUNOFWTEQ-UHFFFAOYSA-N	LWZPSPUNOFWTEQ	Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1	Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1	2034339-26-7	2034339-26-7;3-(3-fluoro-4-methylphenyl)-N-((2-(thiophen-2-yl)pyridin-4-yl)methyl)propanamide;3-(3-fluoro-4-methylphenyl)-N-{[2-(thiophen-2-yl)pyridin-4-yl]methyl}propanamide;AKOS025324144;F6515-0696;3-(3-fluoro-4-methylphenyl)-N-[(2-thiophen-2-ylpyridin-4-yl)methyl]propanamide;Row92051	354.120212	3.9624700000000015	both	mcescaf	pluskal_nencka_mce_5000_I17_id
DSQAHEXQXMJFSD-UHFFFAOYSA-N	DSQAHEXQXMJFSD	Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2cc(Cl)c(Cl)cc2)n1	Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2cc(Cl)c(Cl)cc2)n1	N-(3,4-dichlorophenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-4,5-dihydro-1H-imidazole-1-carboxamide	N-(3,4-dichlorophenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-4,5-dihydro-1H-imidazole-1-carboxamide;579443-15-5;SMR000074379;N-(3,4-dichlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4,5-dihydroimidazole-1-carboxamide;N-(3,4-dichlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4,5-dihydro-1H-imidazole-1-carboxamide;ChemDiv3_005745;MLS000099610;MLS002545869;CHEMBL1574424;REGID_for_CID_1214046;HMS1489F03;STK134337;STK847157;AKOS002227742;AKOS005628609;IDI1_023655;AJ-292/42032120;N-(3,4-dichlorophenyl)-2-{[(2E)-4,6-dimethylpyrimidin-2(1H)-ylidene]amino}-4,5-dihydro-1H-imidazole-1-carboxamide;Row141736	378.076264	2.8452	positive	mcescaf	pluskal_nencka_mce_5000_I17_id
TXKUZNJPGDRCGA-UHFFFAOYSA-N	TXKUZNJPGDRCGA	O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1	O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1	N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-2-oxoimidazolidine-1-carboxamide	N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-2-oxoimidazolidine-1-carboxamide;2034258-50-7;N-(2-hydroxy-2-phenyl-2-(tetrahydro-2H-pyran-4-yl)ethyl)-2-oxoimidazolidine-1-carboxamide;AKOS032458758;F6506-5022;Row75751	333.168856	0.9808899999999996	both	mcescaf	pluskal_nencka_mce_5000_I17_id
NMGJIOPVOKWOAO-UHFFFAOYSA-N	NMGJIOPVOKWOAO	CC(C)c1noc(CN2C3CCC2CC(n2cccn2)C3)n1	CC(C)c1noc(CN2C3CCC2CC(n2cccn2)C3)n1	AKOS040714598	AKOS040714598;Row58217	301.19026	2.648180000000001	positive	mcescaf	pluskal_nencka_mce_5000_I18_id
XAAPQRFIXGDKPZ-UHFFFAOYSA-N	XAAPQRFIXGDKPZ	Cn1cnc2c1cc(C(=O)O)c(Nc1c(Cl)cc(Br)cc1)c2F	Cn1cnc2c1cc(C(=O)O)c(Nc1c(Cl)cc(Br)cc1)c2F	606144-04-1	606144-04-1;5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid;5-(4-bromo-2-chlorophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid;Selumetinib metabolite M15;D67NVR9LE7;6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;MFCD09953722;6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzo[d]imidazole-5-carboxylic acid;AZ133266637;AZ-133266637;1H-Benzimidazole-6-carboxylic acid, 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-;5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid;6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzo(d)imidazole-5-carboxylic acid;6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methyl-benzimidazole-5-carboxylic acid;C15H10BrClFN3O2;UNII-D67NVR9LE7;SCHEMBL1488195;DTXSID20582176;XAAPQRFIXGDKPZ-UHFFFAOYSA-N;AMY32469;BCP14493;CS-M0259;AKOS016005208;CS-14231;SY325011;A868922;5-(4-Bromo-2-chloroanilino)-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid;5-[(4-Bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1-benzimidazole-6-carboxylic Acid;6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid;6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3h-benzoimidazole-5-carboxylic acid	396.962895	3.325750000000001	both	mcescaf	pluskal_nencka_mce_5000_I18_id
DLJKHMOYXSNEGI-UHFFFAOYSA-N	DLJKHMOYXSNEGI	Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1	Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1	AKOS040726344	AKOS040726344;Row71821	319.14331	2.3800600000000003	both	mcescaf	pluskal_nencka_mce_5000_I18_id
FBHOLIOKIAZXSA-UHFFFAOYSA-N	FBHOLIOKIAZXSA	Cc1nc2c(cc1)c(=O)c(C(=O)Nc1cc(C)c(C)cc1)c[nH]2	Cc1nc2c(cc1)c(=O)c(C(=O)Nc1cc(C)c(C)cc1)c[nH]2	N-(3,4-dimethylphenyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide	N-(3,4-dimethylphenyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide;AKOS021926675	307.132077	2.9726800000000013	both	mcescaf	pluskal_nencka_mce_5000_I18_id
OVOGCZNXCVJYGC-UHFFFAOYSA-N	OVOGCZNXCVJYGC	COc1cc2nc(N3CCOC(C(=O)N4CCCC4)C3)cc(C)c2cc1	COc1cc2nc(N3CCOC(C(=O)N4CCCC4)C3)cc(C)c2cc1	7-methoxy-4-methyl-2-[2-(pyrrolidine-1-carbonyl)morpholin-4-yl]quinoline	7-methoxy-4-methyl-2-[2-(pyrrolidine-1-carbonyl)morpholin-4-yl]quinoline;2640861-78-3;AKOS040724425;F6753-0850;Row98726	355.189592	1.0532700000000006	positive	mcescaf	pluskal_nencka_mce_5000_I18_id
WLZJQWGVBPPXMO-UHFFFAOYSA-N	WLZJQWGVBPPXMO	COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1	COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1	2-[5-({2-[3-(METHOXYMETHYL)-1,2,4-OXADIAZOL-5-YL]PIPERIDIN-1-YL}METHYL)-1,2,4-OXADIAZOL-3-YL]PYRIDINE	2-[5-({2-[3-(METHOXYMETHYL)-1,2,4-OXADIAZOL-5-YL]PIPERIDIN-1-YL}METHYL)-1,2,4-OXADIAZOL-3-YL]PYRIDINE;AKOS025211516	356.159689	1.84405	positive	mcescaf	pluskal_nencka_mce_5000_I18_id
SUVNIEIEGRWBFQ-UHFFFAOYSA-N	SUVNIEIEGRWBFQ	O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1	O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1	2034580-38-4	2034580-38-4;2-(2,4-dichlorophenoxy)-1-(3-(pyrimidin-4-yloxy)pyrrolidin-1-yl)ethanone;2-(2,4-dichlorophenoxy)-1-(3-pyrimidin-4-yloxypyrrolidin-1-yl)ethanone;2-(2,4-dichlorophenoxy)-1-[3-(pyrimidin-4-yloxy)pyrrolidin-1-yl]ethan-1-one;AKOS032457607;F6478-2456;Row68247	367.049047	1.91728	positive	mcescaf	pluskal_nencka_mce_5000_I18_id
JGUOZLJYQNIYCZ-UHFFFAOYSA-N	JGUOZLJYQNIYCZ	CSc1nc(C(F)F)cc(N2CCN(c3cnc(C#N)cc3)CC2)n1	CSc1nc(C(F)F)cc(N2CCN(c3cnc(C#N)cc3)CC2)n1	5-{4-[6-(difluoromethyl)-2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}pyridine-2-carbonitrile	5-{4-[6-(difluoromethyl)-2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}pyridine-2-carbonitrile;2640935-26-6;AKOS040731025;F6792-1085;Row63544	362.112522	1.75073	both	mcescaf	pluskal_nencka_mce_5000_I18_id
WOPRJCGEUORFAE-UHFFFAOYSA-N	WOPRJCGEUORFAE	O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1	O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1	851865-42-4	851865-42-4;(2-((3-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(furan-2-yl)methanone;2-{[(3-fluorophenyl)methyl]sulfanyl}-1-(furan-2-carbonyl)-4,5-dihydro-1H-imidazole;SMR000094034;MLS000117080;F0630-0362;CHEMBL1414091;HMS2258I22;AKOS024588613;[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(furan-2-yl)methanone;AB00430750-03;SR-01000127460;SR-01000127460-1;Row85604	304.068177	3.0544800000000016	positive	mcescaf	pluskal_nencka_mce_5000_I19_id
UCSXMQRGVIWYLW-UHFFFAOYSA-N	UCSXMQRGVIWYLW	Cc1cc(NC(=O)NC(Cn2nccn2)c2ccccc2)ccc1	Cc1cc(NC(=O)NC(Cn2nccn2)c2ccccc2)ccc1	2320856-99-1	2320856-99-1;3-(3-methylphenyl)-1-[1-phenyl-2-(2H-1,2,3-triazol-2-yl)ethyl]urea;1-(1-phenyl-2-(2H-1,2,3-triazol-2-yl)ethyl)-3-(m-tolyl)urea;AKOS032725848;F6514-6808;1-(3-methylphenyl)-3-[1-phenyl-2-(triazol-2-yl)ethyl]urea;Row84402	321.15896	2.659490000000001	both	mcescaf	pluskal_nencka_mce_5000_I19_id
NUOSCOLDIUDJSZ-UHFFFAOYSA-N	NUOSCOLDIUDJSZ	Cc1nccc(OC2CN(C(=O)c3ccc(Cl)s3)C2)c1	Cc1nccc(OC2CN(C(=O)c3ccc(Cl)s3)C2)c1	4-{[1-(5-chlorothiophene-2-carbonyl)azetidin-3-yl]oxy}-2-methylpyridine	4-{[1-(5-chlorothiophene-2-carbonyl)azetidin-3-yl]oxy}-2-methylpyridine;2640885-11-4;AKOS040859859;Row98117	308.038626	2.436490000000001	positive	mcescaf	pluskal_nencka_mce_5000_I19_id
YNVXUNYCUONHMJ-UHFFFAOYSA-N	YNVXUNYCUONHMJ	O=C(c1cn2ccccc2c1)N1CCCC(Cc2nc(-c3cscc3)no2)C1	O=C(c1cn2ccccc2c1)N1CCCC(Cc2nc(-c3cscc3)no2)C1	1705073-98-8	1705073-98-8;indolizin-2-yl(3-((3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl)methyl)piperidin-1-yl)methanone;2-(3-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-1-carbonyl)indolizine;AKOS025116261;F6497-2002;indolizin-2-yl-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone;Row78146	392.130697	3.442050000000002	positive	mcescaf	pluskal_nencka_mce_5000_I19_id
MKDXBPCWSJBGNO-UHFFFAOYSA-N	MKDXBPCWSJBGNO	Cc1c(C)c(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)ncn1	Cc1c(C)c(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)ncn1	2415632-93-6	2415632-93-6;2-(cyclopentylsulfanyl)-1-[5-(5,6-dimethylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]ethan-1-one;AKOS040717952;2-Cyclopentylsulfanyl-1-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;Row58581	360.198383	2.1738100000000005	positive	mcescaf	pluskal_nencka_mce_5000_I19_id
CUJLWPAPGOPDPW-UHFFFAOYSA-N	CUJLWPAPGOPDPW	CC(=O)Nc1cc2c(cc1)n(C)c1c2cc(Br)cc1	CC(=O)Nc1cc2c(cc1)n(C)c1c2cc(Br)cc1	N-(6-bromo-9-methyl-9H-carbazol-3-yl)acetamide	N-(6-bromo-9-methyl-9H-carbazol-3-yl)acetamide;N-(6-bromo-9-methylcarbazol-3-yl)acetamide;AP-355/40949421;Row218047	316.021125	2.8149500000000005	both	mcescaf	pluskal_nencka_mce_5000_I19_id
HOZHGQYXEPACQU-UHFFFAOYSA-N	HOZHGQYXEPACQU	Ic1cc2c(cc1)scc2CN1CCCCC1	Ic1cc2c(cc1)scc2CN1CCCCC1	1-[(5-iodo-1-benzothiophen-3-yl)methyl]piperidine	1-[(5-iodo-1-benzothiophen-3-yl)methyl]piperidine;Oprea1_563421;1-[(5-iodo-1-benzothien-3-yl)methyl]piperidine;Row104536	357.004819	4.008670000000003	positive	mcescaf	pluskal_nencka_mce_5000_I19_id
AYHXRKATHLYQEM-UHFFFAOYSA-N	AYHXRKATHLYQEM	CSc1nn(-c2nc(N3CCCCCC3)nc(N(C)C)n2)cn1	CSc1nn(-c2nc(N3CCCCCC3)nc(N(C)C)n2)cn1	4-(AZEPAN-1-YL)-N,N-DIMETHYL-6-[3-(METHYLSULFANYL)-1H-1,2,4-TRIAZOL-1-YL]-1,3,5-TRIAZIN-2-AMINE	4-(AZEPAN-1-YL)-N,N-DIMETHYL-6-[3-(METHYLSULFANYL)-1H-1,2,4-TRIAZOL-1-YL]-1,3,5-TRIAZIN-2-AMINE;HMS3468B09;AKOS004935750	334.168814	0.5613599999999994	positive	mcescaf	pluskal_nencka_mce_5000_I19_id
APXGCOSCVFOUAE-UHFFFAOYSA-N	APXGCOSCVFOUAE	NC(=O)c1nccc(OC2CN(C3Cc4ccccc4C3)C2)c1	NC(=O)c1nccc(OC2CN(C3Cc4ccccc4C3)C2)c1	4-{[1-(2,3-dihydro-1H-inden-2-yl)azetidin-3-yl]oxy}pyridine-2-carboxamide	4-{[1-(2,3-dihydro-1H-inden-2-yl)azetidin-3-yl]oxy}pyridine-2-carboxamide;2640845-05-0;AKOS040717935;F6709-5534;Row95859	309.147727	0.78436	positive	mcescaf	pluskal_nencka_mce_5000_I20_id
KWIZGQKUMFRFCF-UHFFFAOYSA-N	KWIZGQKUMFRFCF	CC1=NS(=O)(=O)N(C)C=C1C(=O)OCCc1ccccc1	CC1=NS(=O)(=O)N(C)C=C1C(=O)OCCc1ccccc1	2-PHENYLETHYL 2,5-DIMETHYL-2H-1,2,6-THIADIAZINE-4-CARBOXYLATE 1,1-DIOXIDE	2-PHENYLETHYL 2,5-DIMETHYL-2H-1,2,6-THIADIAZINE-4-CARBOXYLATE 1,1-DIOXIDE;AKOS021765508;phenethyl 2,5-dimethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate	308.083078	1.25259	missing	mcescaf	pluskal_nencka_mce_5000_I20_id
LXPXWAVEPXASGU-UHFFFAOYSA-N	LXPXWAVEPXASGU	O=C(Nc1c(F)ccc(F)c1)N1CCCC(c2nc(C3CC3)no2)C1	O=C(Nc1c(F)ccc(F)c1)N1CCCC(c2nc(C3CC3)no2)C1	3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,5-difluorophenyl)piperidine-1-carboxamide	3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,5-difluorophenyl)piperidine-1-carboxamide;2640963-67-1;AKOS040707897;F6617-4354;Row99103	348.139782	3.146670000000002	positive	mcescaf	pluskal_nencka_mce_5000_I20_id
BYJLAJIPXQJRHF-UHFFFAOYSA-N	BYJLAJIPXQJRHF	CCN1C=C(C(=O)OCc2c(C)onc2C)C(C)=NS1(=O)=O	CCN1C=C(C(=O)OCc2c(C)onc2C)C(C)=NS1(=O)=O	(3,5-DIMETHYL-4-ISOXAZOLYL)METHYL 2-ETHYL-5-METHYL-2H-1,2,6-THIADIAZINE-4-CARBOXYLATE 1,1-DIOXIDE	(3,5-DIMETHYL-4-ISOXAZOLYL)METHYL 2-ETHYL-5-METHYL-2H-1,2,6-THIADIAZINE-4-CARBOXYLATE 1,1-DIOXIDE;HMS3565N06;AKOS021787351;(3,5-dimethyl-4-isoxazolyl)methyl 2-ethyl-5-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate	327.088892	1.0956099999999998	negative	mcescaf	pluskal_nencka_mce_5000_I20_id
ZPSANACSGBAMLX-UHFFFAOYSA-N	ZPSANACSGBAMLX	Cc1c(C)cc(N2C(=O)CSC23C(=O)N(CN2CCN(c4ccccc4)CC2)c2ccccc23)cc1	Cc1c(C)cc(N2C(=O)CSC23C(=O)N(CN2CCN(c4ccccc4)CC2)c2ccccc23)cc1	3'-(3,4-dimethylphenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione	3'-(3,4-dimethylphenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione;ChemDiv1_018217;Oprea1_163554;HMS638M01;STK762356;AKOS001735864;AKOS022016124;3-(3,4-dimethylphenyl)-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione;AG-205/13460017;3'-(3,4-dimethylphenyl)-1-[(4-phenyl-1-piperazinyl)methyl]-1,3-dihydrospiro[2H-indole-3,2'-[1,3]-thiazolidine]-2,4'-dione;3'-(3,4-DIMETHYLPHENYL)-1-[(4-PHENYLPIPERAZIN-1-YL)METHYL]-1,2-DIHYDROSPIRO[INDOLE-3,2'-[1,3]THIAZOLIDINE]-2,4'-DIONE;Row116022	498.208947	3.056580000000001	missing	mcescaf	pluskal_nencka_mce_5000_I20_id
HJNGUDGOWFSNLR-UHFFFAOYSA-N	HJNGUDGOWFSNLR	Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1	Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1	N-{2-[3,5-dimethyl-4-(thiophen-2-yl)-1H-pyrazol-1-yl]ethyl}oxolane-3-carboxamide	N-{2-[3,5-dimethyl-4-(thiophen-2-yl)-1H-pyrazol-1-yl]ethyl}oxolane-3-carboxamide;2034323-94-7;AKOS032460246;F6525-6087;N-(2-(3,5-dimethyl-4-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)tetrahydrofuran-3-carboxamide;Row72450	319.135448	1.8917	positive	mcescaf	pluskal_nencka_mce_5000_I20_id
OUJLPIQLWFZGKM-UHFFFAOYSA-N	OUJLPIQLWFZGKM	O=C(Cc1ccc(F)cc1)NCCOc1nnc(-c2ccc(F)cc2)cc1	O=C(Cc1ccc(F)cc1)NCCOc1nnc(-c2ccc(F)cc2)cc1	920157-23-9	920157-23-9;2-(4-fluorophenyl)-N-(2-((6-(4-fluorophenyl)pyridazin-3-yl)oxy)ethyl)acetamide;2-(4-fluorophenyl)-N-(2-{[6-(4-fluorophenyl)pyridazin-3-yl]oxy}ethyl)acetamide;AKOS024475122;F2881-0366;2-(4-fluorophenyl)-N-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]acetamide;Row87139	369.128883	2.26236	both	mcescaf	pluskal_nencka_mce_5000_I20_id
GCPZCSOGTCRJRM-UHFFFAOYSA-N	GCPZCSOGTCRJRM	FC(F)(F)C1(C(F)(F)F)N=C(c2cnccc2)OC(N2CCCCC2)=N1	FC(F)(F)C1(C(F)(F)F)N=C(c2cnccc2)OC(N2CCCCC2)=N1	2-Piperidino-6-(3-pyridyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazine	2-Piperidino-6-(3-pyridyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazine;GCPZCSOGTCRJRM-UHFFFAOYSA-N;2-piperidin-1-yl-6-pyridin-3-yl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine;AKOS001713525;AG-390/34639007;SR-01000088308;SR-01000088308-1;2-(1-Piperidinyl)-6-(3-pyridinyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazine;2-(1-Piperidinyl)-6-(3-pyridinyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazine #;2-(PIPERIDIN-1-YL)-6-(PYRIDIN-3-YL)-4,4-BIS(TRIFLUOROMETHYL)-4H-1,3,5-OXADIAZINE;Row119681	380.10718	3.466490000000001	positive	mcescaf	pluskal_nencka_mce_5000_I20_id
LUNFNJDHFRQELK-UHFFFAOYSA-N	LUNFNJDHFRQELK	COc1ccccc1-c1nn(C2CN(C(=O)C3OCCc4ccccc43)C2)c(=O)cc1	COc1ccccc1-c1nn(C2CN(C(=O)C3OCCc4ccccc43)C2)c(=O)cc1	2380192-07-2	2380192-07-2;2-[1-(3,4-dihydro-1H-2-benzopyran-1-carbonyl)azetidin-3-yl]-6-(2-methoxyphenyl)-2,3-dihydropyridazin-3-one;AKOS039047817;2-[1-(3,4-Dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]-6-(2-methoxyphenyl)pyridazin-3-one;Row83328	417.168856	2.56424	positive	mcescaf	pluskal_nencka_mce_5000_I21_id
LPRPXPRQHDKSRX-UHFFFAOYSA-N	LPRPXPRQHDKSRX	CN1CCN(S(=O)(=O)c2c(N3CCN(CCO)CC3)nccc2)CC1	CN1CCN(S(=O)(=O)c2c(N3CCN(CCO)CC3)nccc2)CC1	2-(4-{3-[(4-methyl-1-piperazinyl)sulfonyl]-2-pyridinyl}-1-piperazinyl)ethanol	2-(4-{3-[(4-methyl-1-piperazinyl)sulfonyl]-2-pyridinyl}-1-piperazinyl)ethanol;Oprea1_565074;AJ-333/36117046;2-[4-[3-(4-methylpiperazin-1-yl)sulfonylpyridin-2-yl]piperazin-1-yl]ethanol;Row142287	369.183461	-1.3566199999999955	positive	mcescaf	pluskal_nencka_mce_5000_I21_id
OWQAYOKOQKBEGN-UHFFFAOYSA-N	OWQAYOKOQKBEGN	COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1	COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1	2380166-53-8	2380166-53-8;3-methoxy-N-methyl-N-({1-[(1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}methyl)pyrazin-2-amine;AKOS040717070;3-Methoxy-N-methyl-N-[[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]methyl]pyrazin-2-amine;Row60039	318.180424	0.3188700000000006	positive	mcescaf	pluskal_nencka_mce_5000_I21_id
HIMGRAHFJJIWAE-UHFFFAOYSA-N	HIMGRAHFJJIWAE	CC(=O)NC1C(Oc2cccc3ccccc23)OC2COC(C)(C)OC2C1O	CC(=O)NC1C(Oc2cccc3ccccc23)OC2COC(C)(C)OC2C1O	1190689-96-3	1190689-96-3;N-((4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(naphthalen-1-yloxy)hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide;N-[8-hydroxy-2,2-dimethyl-6-(naphthalen-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide;AKOS000648909;CCG-355605;N-(8-hydroxy-2,2-dimethyl-6-naphthalen-1-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide;F1361-0051;Row112281	387.168188	1.0697699999999994	both	mcescaf	pluskal_nencka_mce_5000_I21_id
BPDBFCSMKSAANN-UHFFFAOYSA-N	BPDBFCSMKSAANN	CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1	CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1	423735-02-8	423735-02-8;1-(4-bromophenyl)-3-(4-ethylanilino)-1-propanone;1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one;1-(4-Bromophenyl)-3-((4-ethylphenyl)amino)propan-1-one;1-(4-BROMOPHENYL)-3-[(4-ETHYLPHENYL)AMINO]PROPAN-1-ONE;1-(4-bromophenyl)-3-[(4-ethylphenyl)amino]-1-propanone;HMS2447C03;CBMicro_008339;Oprea1_115026;MLS000571265;CHEMBL1326621;DTXSID70358106;SMSF0009810;YRA73502;MFCD00423361;AKOS005108655;CB10925;JS-2436;SMR000193632;BIM-0008375.P001;CS-0323216	331.057176	4.206370000000003	positive	mcescaf	pluskal_nencka_mce_5000_I21_id
LXWFZMOMVNLPLZ-UHFFFAOYSA-N	LXWFZMOMVNLPLZ	Cc1c(Cl)cc(N2C(=O)C3C4CCCC4=C4CCCC4C3C2=O)cc1	Cc1c(Cl)cc(N2C(=O)C3C4CCCC4=C4CCCC4C3C2=O)cc1	2-(3-chloro-4-methylphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-1H-dicyclopenta[e,g]isoindole-1,3(2H)-dione	2-(3-chloro-4-methylphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-1H-dicyclopenta[e,g]isoindole-1,3(2H)-dione;Oprea1_051079;Oprea1_281725;STK027193;AKOS000520768;AKOS021984701;2-(3-chloro-4-methylphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione;EU-0068629;AG-205/11559340;SR-01000404074;SR-01000404074-1;Row115370	355.133907	4.229100000000003	missing	mcescaf	pluskal_nencka_mce_5000_I21_id
OEKUOZQJYQDZHW-UHFFFAOYSA-N	OEKUOZQJYQDZHW	CCOC(=O)c1c(SCC#N)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O	CCOC(=O)c1c(SCC#N)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O	NSC671102	NSC671102;Ethyl 6-((cyanomethyl)thio)-4-oxo-1,3-diphenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;CHEMBL1990464;NSC-671102;ethyl 4-(cyanomethylsulfanyl)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate;NCI60_025054;AO-476/40672190;ethyl 4-(cyanomethylsulfanyl)-6-oxo-1,3-diphenyl-2-thioxo-pyrimidine-5-carboxylate;ethyl 6-[(cyanomethyl)thio]-4-oxo-1,3-diphenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;Row203660	423.071133	4.507220000000003	missing	mcescaf	pluskal_nencka_mce_5000_I21_id
OYJNAFVQOGQRGP-UHFFFAOYSA-N	OYJNAFVQOGQRGP	O=C(CSc1c2nnn(Cc3ccccc3F)c2ncn1)NCC1CCCO1	O=C(CSc1c2nnn(Cc3ccccc3F)c2ncn1)NCC1CCCO1	863458-87-1	863458-87-1;2-((3-(2-fluorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide;2-({3-[(2-fluorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide;MLS001167310;CHEMBL1500823;HMS2998H20;AKOS024596353;SMR000806086;AB00870373-06;F0682-0401;2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide;Row80298	402.127423	1.2048599999999998	positive	mcescaf	pluskal_nencka_mce_5000_I21_id
GMAZHXPFNKIAIX-UHFFFAOYSA-N	GMAZHXPFNKIAIX	Cc1c(C)n2c3c(nc2n1C(C)c1ccccc1)n(C)c(=O)n(CC(=O)c1ccccc1)c3=O	Cc1c(C)n2c3c(nc2n1C(C)c1ccccc1)n(C)c(=O)n(CC(=O)c1ccccc1)c3=O	938841-20-4	938841-20-4;1,6,7-trimethyl-3-(2-oxo-2-phenylethyl)-8-(1-phenylethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione;AKOS001384763;AKOS016337609;F3234-0810;Z244561516;4,7,8-trimethyl-2-phenacyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione;Row101415	455.19574	4.196750000000003	positive	mcescaf	pluskal_nencka_mce_5000_I22_id
PUHATTDVSLJAFC-UHFFFAOYSA-N	PUHATTDVSLJAFC	CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cnccc2)CC1	CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cnccc2)CC1	863558-58-1	863558-58-1;4-bromo-N-(2-(4-ethylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide;4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide;4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl]benzene-1-sulfonamide;MLS001201606;CHEMBL1727218;HMS2970J08;AKOS024596863;SMR000806097;F0688-0017;Row82506	452.088159	2.338480000000001	both	mcescaf	pluskal_nencka_mce_5000_I22_id
FNLQIMGNMDKRGU-UHFFFAOYSA-N	FNLQIMGNMDKRGU	Cn1cc(Br)c(C(=O)Nc2c(C(N)=O)cc(Cc3ccccc3)s2)n1	Cn1cc(Br)c(C(=O)Nc2c(C(N)=O)cc(Cc3ccccc3)s2)n1	N-(5-benzyl-3-carbamoylthiophen-2-yl)-4-bromo-1-methyl-1H-pyrazole-3-carboxamide	N-(5-benzyl-3-carbamoylthiophen-2-yl)-4-bromo-1-methyl-1H-pyrazole-3-carboxamide;Oprea1_599404;STK968479;AKOS003986053;N-(5-benzyl-3-carbamoylthiophen-2-yl)-4-bromo-1-methylpyrazole-3-carboxamide;N-[3-(aminocarbonyl)-5-benzyl-2-thienyl]-4-bromo-1-methyl-1H-pyrazole-3-carboxamide;Row161755	418.009909	2.586650000000001	negative	mcescaf	pluskal_nencka_mce_5000_I22_id
NXHFAXRVQDYZKL-UHFFFAOYSA-N	NXHFAXRVQDYZKL	Cn1nc(C(=O)N2CCN(CC(O)c3cccs3)CC2)ccc1=O	Cn1nc(C(=O)N2CCN(CC(O)c3cccs3)CC2)ccc1=O	AKOS024529162	"AKOS024529162;VU0529576-1;F6031-0034;6-(4-(2-hydroxy-2-(thiophen-2-yl)ethyl)piperazine-1-carbonyl)-2-methylpyridazin-3(2H)-one;1396880-18-4;2379975-51-4;Row72685;6-{4-[2-hydroxy-2-(thiophen-2-yl)ethyl]piperazine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one hydrochloride;AKOS040696386;""6-[4-(2-Hydroxy-2-thiophen-2-ylethyl)piperazine-1-carbonyl]-2-methylpyridazin-3-one;hydrochloride"""	348.125611	1.1236700000000002	positive	mcescaf	pluskal_nencka_mce_5000_I22_id
LOLOMNWJVUMOSO-UHFFFAOYSA-N	LOLOMNWJVUMOSO	COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1	COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1	3-cyclopentyl-N-[3-methoxy-5-(1H-tetraazol-1-yl)phenyl]propanamide	3-cyclopentyl-N-[3-methoxy-5-(1H-tetraazol-1-yl)phenyl]propanamide;3-cyclopentyl-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide;Oprea1_600433;MLS000700984;CHEMBL1462317;DTXSID801175919;HMS2583C24;STK965962;AKOS003791292;SMR000228036;AK-968/41171852;3-cyclopentyl-N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]propanamide;N-[3-Methoxy-5-(1H-tetrazol-1-yl)phenyl]cyclopentanepropanamide;3-CYCLOPENTYL-N~1~-[3-METHOXY-5-(1H-1,2,3,4-TETRAAZOL-1-YL)PHENYL]PROPANAMIDE;438229-61-9;Row161842	315.169525	1.5467699999999995	both	mcescaf	pluskal_nencka_mce_5000_I22_id
BKSKLJYSDDJGFN-UHFFFAOYSA-N	BKSKLJYSDDJGFN	CCCCN(CC)C(=O)CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12	CCCCN(CC)C(=O)CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12	1251611-74-1	1251611-74-1;N-butyl-N-ethyl-2-((7-(2-fluorobenzyl)-8-oxo-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)thio)acetamide;N-butyl-N-ethyl-2-[[7-[(2-fluorophenyl)methyl]-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide;CHEMBL4574219;AKOS024480749;VU0515377-1;F3222-5063;Row93381	417.163474	3.342060000000002	positive	mcescaf	pluskal_nencka_mce_5000_I22_id
KKDCZJUCXDSDBY-MKMNVTDBSA-N	KKDCZJUCXDSDBY	CC(=NNC(=O)c1ccco1)c1c(Cl)sc(Cl)c1	C/C(=N\NC(=O)c1ccco1)c1c(Cl)sc(Cl)c1	N'-[1-(2,5-dichloro-3-thienyl)ethylidene]-2-furohydrazide	N'-[1-(2,5-dichloro-3-thienyl)ethylidene]-2-furohydrazide;MLS001239994;CHEMBL3213125;STK427125;AKOS003305604;N-[(E)-1-(2,5-dichlorothiophen-3-yl)ethylideneamino]furan-2-carboxamide;SMR000673356;AK-968/41026833;N'-[(1E)-1-(2,5-dichlorothiophen-3-yl)ethylidene]furan-2-carbohydrazide;Row161254	301.968354	3.6924800000000015	positive	mcescaf	pluskal_nencka_mce_5000_I22_id
NFRPBOPSJBFPLK-UHFFFAOYSA-N	NFRPBOPSJBFPLK	Cn1cccc1C(O)CCNC(=O)Cc1ccccc1Cl	Cn1cccc1C(O)CCNC(=O)Cc1ccccc1Cl	1795305-11-1	1795305-11-1;2-(2-chlorophenyl)-N-(3-hydroxy-3-(1-methyl-1H-pyrrol-2-yl)propyl)acetamide;2-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methyl-1H-pyrrol-2-yl)propyl]acetamide;AKOS024573469;F6507-5775;2-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]acetamide;Row63160	306.113506	2.3514800000000005	positive	mcescaf	pluskal_nencka_mce_5000_I22_id
VICZYZVNJKFTNP-UHFFFAOYSA-N	VICZYZVNJKFTNP	COCc1cn(C2CC3CCC(C2)N3CC(F)(F)F)nn1	COCc1cn(C2CC3CCC(C2)N3CC(F)(F)F)nn1	AKOS040714517	AKOS040714517;Row57714	304.151096	2.09999	positive	mcescaf	pluskal_nencka_mce_5000_J3_id
SGWBUNJQVMXYSK-UHFFFAOYSA-N	SGWBUNJQVMXYSK	Cc1nc2ccccc2c(-c2nn3c(C(C)C)nnc3s2)c1	Cc1nc2ccccc2c(-c2nn3c(C(C)C)nnc3s2)c1	2-methyl-4-[3-(propan-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]quinoline	2-methyl-4-[3-(propan-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]quinoline;954783-01-8;6-(2-methylquinolin-4-yl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;HMS3469L06;STK708702;AKOS004939243;AO-365/43472788;4-(3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylquinoline;Row201545	309.104816	2.700750000000001	positive	mcescaf	pluskal_nencka_mce_5000_J3_id
RVDGVSHNZZEVRL-UHFFFAOYSA-N	RVDGVSHNZZEVRL	Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21	Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21	CHEMBL4160964	CHEMBL4160964;1171052-52-0;2-{4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}-N-[4-(trifluoromethoxy)phenyl]acetamide;AKOS024268128;VU0649175-1;F5621-0257;2-(4-((1-methyl-1H-benzo[d]imidazol-2-yl)methyl)piperazin-1-yl)-N-(4-(trifluoromethoxy)phenyl)acetamide;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;Row102574	447.18821	1.90205	both	mcescaf	pluskal_nencka_mce_5000_J3_id
JJUMPVHZIRQYKT-UHFFFAOYSA-N	JJUMPVHZIRQYKT	Cc1noc2c1c(=O)n(CC(=O)NCCCN1CCN(C3CCCCC3)CC1)cn2	Cc1noc2c1c(=O)n(CC(=O)NCCCN1CCN(C3CCCCC3)CC1)cn2	N-[3-(4-CYCLOHEXYLPIPERAZIN-1-YL)PROPYL]-2-{3-METHYL-4-OXO-4H,5H-[1,2]OXAZOLO[5,4-D]PYRIMIDIN-5-YL}ACETAMIDE	N-[3-(4-CYCLOHEXYLPIPERAZIN-1-YL)PROPYL]-2-{3-METHYL-4-OXO-4H,5H-[1,2]OXAZOLO[5,4-D]PYRIMIDIN-5-YL}ACETAMIDE;AKOS021876499	416.253589	1.56628	both	mcescaf	pluskal_nencka_mce_5000_J3_id
QGZHFZNLUZNOGJ-XQNSMLJCSA-N	QGZHFZNLUZNOGJ	COc1cc(C=NN(c2ccccc2)c2ccccc2)cc(OC)c1OC	COc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(OC)c1OC	3,4,5-trimethoxybenzaldehyde diphenylhydrazone	3,4,5-trimethoxybenzaldehyde diphenylhydrazone;N-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline;Row108919	362.163043	2.681440000000001	positive	mcescaf	pluskal_nencka_mce_5000_J3_id
ZCNWMGCZLRWPRP-UHFFFAOYSA-N	ZCNWMGCZLRWPRP	CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1	CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1	4-ethyl-N-{6-[(4-ethylbenzoyl)amino]-2-pyridinyl}benzamide	4-ethyl-N-{6-[(4-ethylbenzoyl)amino]-2-pyridinyl}benzamide;Oprea1_347168;SCHEMBL13779848;AO-548/11107986;SR-01000396313;SR-01000396313-1;4-ethyl-N-[6-[(4-ethylbenzoyl)amino]pyridin-2-yl]benzamide;Row205504	373.179027	3.730940000000003	both	mcescaf	pluskal_nencka_mce_5000_J3_id
XRRAYOITVKDVLB-UHFFFAOYSA-N	XRRAYOITVKDVLB	CCc1c(F)c(OC2CCN(C(=O)Cc3cscc3)C2)ncn1	CCc1c(F)c(OC2CCN(C(=O)Cc3cscc3)C2)ncn1	2034319-73-6	2034319-73-6;1-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2-(thiophen-3-yl)ethanone;1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-thiophen-3-ylethanone;1-{3-[(6-ethyl-5-fluoropyrimidin-4-yl)oxy]pyrrolidin-1-yl}-2-(thiophen-3-yl)ethan-1-one;AKOS026690823;F6478-3792;Row61727	335.110376	1.89017	positive	mcescaf	pluskal_nencka_mce_5000_J3_id
AXSGCYFRKIYWGW-UHFFFAOYSA-N	AXSGCYFRKIYWGW	Cc1c(CN2CCOCC2)cc(C)c(OC(=O)c2c(Cl)cc(Cl)cc2)c1	Cc1c(CN2CCOCC2)cc(C)c(OC(=O)c2c(Cl)cc(Cl)cc2)c1	2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl 2,4-dichlorobenzoate	2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl 2,4-dichlorobenzoate;898498-68-5;[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenyl] 2,4-dichlorobenzoate;STK409404;AKOS002286641;AP-263/43418058;Z1737864691;2,5-dimethyl-4-(4-morpholinylmethyl)phenyl 2,4-dichlorobenzoate;Row215455	393.089849	3.980390000000003	positive	mcescaf	pluskal_nencka_mce_5000_J3_id
CRWJSWDROVSXLN-UHFFFAOYSA-N	CRWJSWDROVSXLN	CC(=O)Oc1c2c(=O)cc(C)oc2c(I)c(O)c1	CC(=O)Oc1c2c(=O)cc(C)oc2c(I)c(O)c1	7-hydroxy-8-iodo-2-methyl-4-oxo-4H-chromen-5-yl acetate	7-hydroxy-8-iodo-2-methyl-4-oxo-4H-chromen-5-yl acetate;(7-hydroxy-8-iodo-2-methyl-4-oxochromen-5-yl) acetate;AN-970/40920751;Row190232	359.949471	1.82886	both	mcescaf	pluskal_nencka_mce_5000_J4_id
FXDFRROUNLPBQY-UHFFFAOYSA-N	FXDFRROUNLPBQY	CCOCCCNC(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1	CCOCCCNC(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1	N-(3-ETHOXYPROPYL)-4-(3-METHYL-1,2,4-OXADIAZOL-5-YL)-8-OXA-2-AZASPIRO[4.5]DECANE-2-CARBOXAMIDE	N-(3-ETHOXYPROPYL)-4-(3-METHYL-1,2,4-OXADIAZOL-5-YL)-8-OXA-2-AZASPIRO[4.5]DECANE-2-CARBOXAMIDE;AKOS021880119	352.211055	1.6007999999999998	positive	mcescaf	pluskal_nencka_mce_5000_J4_id
WPUYUEPEKSNPDR-UHFFFAOYSA-N	WPUYUEPEKSNPDR	O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12	O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12	Row129709	Row129709	326.029603	3.100430000000001	both	mcescaf	pluskal_nencka_mce_5000_J4_id
JMSHOFZOBPTHKG-UHFFFAOYSA-N	JMSHOFZOBPTHKG	Cc1cc(-c2nc3c(CCCC3)c(SCC(=O)N(C)C)n2)ccc1	Cc1cc(-c2nc3c(CCCC3)c(SCC(=O)N(C)C)n2)ccc1	799256-17-0	799256-17-0;N,N-Dimethyl-2-(2-m-tolyl-5,6,7,8-tetrahydro-quinazolin-4-ylsulfanyl)-acetamide;N,N-dimethyl-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide;N,N-DIMETHYL-2-{[2-(3-METHYLPHENYL)-5,6,7,8-TETRAHYDROQUINAZOLIN-4-YL]SULFANYL}ACETAMIDE;SMR000120042;MLS000122683;CHEMBL1485129;HMS2164N04;HMS3307D13;AKOS000563220;VU0174713-3;F1411-0317;Z2734694101;N,N-dimethyl-2-((2-(m-tolyl)-5,6,7,8-tetrahydroquinazolin-4-yl)thio)acetamide;Row85417	341.156183	2.858960000000001	positive	mcescaf	pluskal_nencka_mce_5000_J4_id
JDSFSVPZISONKO-UHFFFAOYSA-N	JDSFSVPZISONKO	CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1	CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1	2-[[4-chloro-6-(hexylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol	2-[[4-chloro-6-(hexylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol;352286-09-0;2-{[4-chloro-6-(hexylamino)-1,3,5-triazin-2-yl]amino}-2-methyl-1-propanol;2-{[4-chloro-6-(hexylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropan-1-ol;JDSFSVPZISONKO-UHFFFAOYSA-N;MLS000767690;CHEMBL1445188;DTXSID801324633;HMS2802O23;STK544010;AKOS005473115;SMR000430020;2-(4-Chloro-6-hexylamino-[1,3,5]triazin-2-ylamino)-2-methyl-propan-1-ol;2-([4-Chloro-6-(hexylamino)-1,3,5-triazin-2-yl]amino)-2-methyl-1-propanol #;Propan-1-ol, 2-(6-chloro-4-hexylamino-1,3,5-triazin-2-yl)amino-2-methyl-;Row117161	301.166938	1.93878	positive	mcescaf	pluskal_nencka_mce_5000_J4_id
RGGAAXYCRNLRAC-UHFFFAOYSA-N	RGGAAXYCRNLRAC	O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1	O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1	MLS000723197	MLS000723197;864938-17-0;SMR000236587;N-(4-(benzo[d]thiazol-2-yl)phenyl)-5,6-dihydro-1,4-dioxine-2-carboxamide;N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide;N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dihydro-1,4-dioxine-2-carboxamide;IFLab1_005502;IFLab2_000020;CHEMBL1540112;BDBM68035;cid_4608040;HMS1427K02;HMS2578N05;AKOS024605056;IDI1_010905;IDI1_019046;SR-01000011505;SR-01000011505-1;F1301-0119;N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-p-dioxin-5-carboxamide;N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxin-5-carboxamide	338.072513	2.600950000000001	positive	mcescaf	pluskal_nencka_mce_5000_J4_id
TTWPRNYCZGTSHJ-UHFFFAOYSA-N	TTWPRNYCZGTSHJ	Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2	Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2	{4-[(2,6-dimethylphenyl)imino]-8-methyl-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}acetonitrile	{4-[(2,6-dimethylphenyl)imino]-8-methyl-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}acetonitrile;AE-848/36081062;2-[4-(2,6-dimethylanilino)-8-methyl-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile;Row109238	340.172168	3.696790000000002	both	mcescaf	pluskal_nencka_mce_5000_J4_id
VWTPLFUVVFAARL-UHFFFAOYSA-N	VWTPLFUVVFAARL	Cc1cc(C)c(C)c(OCC(O)CN2CCCCC2C)c1	Cc1cc(C)c(C)c(OCC(O)CN2CCCCC2C)c1	AKOS002805459	"AKOS002805459;AKOS016117025;1215463-07-2;Row81631;1-(2-methylpiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol hydrochloride;AKOS026679274;F1562-0104;""1-(2-methylpiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride"""	291.219829	2.599420000000001	positive	mcescaf	pluskal_nencka_mce_5000_J4_id
PAQLHMFGIODPNZ-UHFFFAOYSA-N	PAQLHMFGIODPNZ	Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1	Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1	N-[3-(1,3-dioxan-2-yl)phenyl]-5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide	N-[3-(1,3-dioxan-2-yl)phenyl]-5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide;STK665877;AKOS005536263;AO-080/43441517;N-[3-(1,3-dioxan-2-yl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide;Row196384	364.15354	2.5287700000000006	positive	mcescaf	pluskal_nencka_mce_5000_J5_id
LVFRCHAZCSSKAV-UHFFFAOYSA-N	LVFRCHAZCSSKAV	CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)[nH]c(=O)cc3)CC1	CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)[nH]c(=O)cc3)CC1	N-[(2-ETHOXYPHENYL)METHYL]-1-[(2-OXO-1,2-DIHYDROQUINOLIN-6-YL)SULFONYL]PIPERIDINE-4-CARBOXAMIDE	N-[(2-ETHOXYPHENYL)METHYL]-1-[(2-OXO-1,2-DIHYDROQUINOLIN-6-YL)SULFONYL]PIPERIDINE-4-CARBOXAMIDE;HMS1900H13;AKOS001578492;NCGC00135249-01;BRD-K26846697-001-01-7;G852-0586	469.167142	2.490240000000001	both	mcescaf	pluskal_nencka_mce_5000_J5_id
KNAKVTWHRLUAOR-UHFFFAOYSA-N	KNAKVTWHRLUAOR	CCOC(=O)CCC(=O)NCCn1cc(-c2cocc2)cn1	CCOC(=O)CCC(=O)NCCn1cc(-c2cocc2)cn1	2034330-94-2	2034330-94-2;ethyl 4-((2-(4-(furan-3-yl)-1H-pyrazol-1-yl)ethyl)amino)-4-oxobutanoate;ethyl 4-[2-[4-(furan-3-yl)pyrazol-1-yl]ethylamino]-4-oxobutanoate;ethyl 3-({2-[4-(furan-3-yl)-1H-pyrazol-1-yl]ethyl}carbamoyl)propanoate;AKOS032460583;F6525-7684;Row76200	305.137556	1.2225799999999996	both	mcescaf	pluskal_nencka_mce_5000_J5_id
NKEOXTLGZIJBRT-UHFFFAOYSA-N	NKEOXTLGZIJBRT	Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)n1	Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)n1	HMS3525G17	HMS3525G17;MFCD09237982;AKOS005010460;F2075-0893;2-[4-(4-bromobenzoyl)piperazin-1-yl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine;(4-bromophenyl)(4-(4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl)piperazin-1-yl)methanone	458.142972	1.39108	positive	mcescaf	pluskal_nencka_mce_5000_J5_id
HFJQNEIGUNYVSF-UHFFFAOYSA-N	HFJQNEIGUNYVSF	CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1	CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1	1251696-15-7	1251696-15-7;ethyl 2-[5-({[(4-methoxyphenyl)methyl]carbamoyl}methyl)-7,8-dimethyl-4-oxo-4,5-dihydro-1H-1,5-benzodiazepin-2-yl]acetate;ethyl 2-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate;AKOS021842002;VU0626609-1;F3407-2774;ethyl (5-{2-[(4-methoxybenzyl)amino]-2-oxoethyl}-7,8-dimethyl-4-oxo-4,5-dihydro-1H-1,5-benzodiazepin-2-yl)acetate;ethyl 2-(5-(2-((4-methoxybenzyl)amino)-2-oxoethyl)-7,8-dimethyl-4-oxo-4,5-dihydro-1H-benzo[b][1,4]diazepin-2-yl)acetate;Row101752	451.210721	1.83628	both	mcescaf	pluskal_nencka_mce_5000_J5_id
QXFRMJZHSOYBES-UHFFFAOYSA-N	QXFRMJZHSOYBES	CCC(CC)C(=O)N1CCCn2nc(-c3cc(OC)c(OC)cc3)cc2C1	CCC(CC)C(=O)N1CCCn2nc(-c3cc(OC)c(OC)cc3)cc2C1	1-[2-(3,4-DIMETHOXYPHENYL)-4H,5H,6H,7H,8H-PYRAZOLO[1,5-A][1,4]DIAZEPIN-5-YL]-2-ETHYLBUTAN-1-ONE	1-[2-(3,4-DIMETHOXYPHENYL)-4H,5H,6H,7H,8H-PYRAZOLO[1,5-A][1,4]DIAZEPIN-5-YL]-2-ETHYLBUTAN-1-ONE;AKOS021857318	371.220892	2.3762500000000006	positive	mcescaf	pluskal_nencka_mce_5000_J5_id
DOMSJUYBVBJFPO-UHFFFAOYSA-N	DOMSJUYBVBJFPO	CCOC(=O)C1CCCN(Cc2cn3c(-c4ccc(Br)cc4)nnc3s2)C1	CCOC(=O)C1CCCN(Cc2cn3c(-c4ccc(Br)cc4)nnc3s2)C1	862808-03-5	862808-03-5;(R)-ethyl 1-((3-(4-bromophenyl)thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl)piperidine-3-carboxylate;ethyl 1-{[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-6-yl]methyl}piperidine-3-carboxylate;CHEMBL1445888;HMS1901N16;AKOS002052260;AKOS021626969;NCGC00135621-01;SR-01000007501;SR-01000007501-1;G856-1567;F0603-0400;ethyl 1-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]piperidine-3-carboxylate;Row98297	448.056859	3.346460000000002	both	mcescaf	pluskal_nencka_mce_5000_J5_id
PUTAZNMAPHCBIB-UHFFFAOYSA-N	PUTAZNMAPHCBIB	CCOC(=O)N1CCN(C(=O)CCc2cc(N3CCOCC3)ncc2)CC1	CCOC(=O)N1CCN(C(=O)CCc2cc(N3CCOCC3)ncc2)CC1	ETHYL 4-{3-[2-(MORPHOLIN-4-YL)PYRIDIN-4-YL]PROPANOYL}PIPERAZINE-1-CARBOXYLATE	ETHYL 4-{3-[2-(MORPHOLIN-4-YL)PYRIDIN-4-YL]PROPANOYL}PIPERAZINE-1-CARBOXYLATE;AKOS021794396	376.211055	0.7161800000000007	positive	mcescaf	pluskal_nencka_mce_5000_J5_id
YZRGIPHUKHJAFX-UHFFFAOYSA-N	YZRGIPHUKHJAFX	CC(=O)c1cc(C(=O)OCC(=O)Nc2cc(Br)ccc2)c2ccccn12	CC(=O)c1cc(C(=O)OCC(=O)Nc2cc(Br)ccc2)c2ccccn12	899949-45-2	899949-45-2;2-((3-bromophenyl)amino)-2-oxoethyl 3-acetylindolizine-1-carboxylate;[(3-bromophenyl)carbamoyl]methyl 3-acetylindolizine-1-carboxylate;[2-(3-bromoanilino)-2-oxoethyl] 3-acetylindolizine-1-carboxylate;AKOS024480060;CCG-294047;VU0511836-1;F3167-0055;Row90752	414.021519	2.9956600000000018	negative	mcescaf	pluskal_nencka_mce_5000_J6_id
QGIXHEXUUFLBMU-UHFFFAOYSA-N	QGIXHEXUUFLBMU	O=C(NCc1nnc2CCCCn21)c1n[nH]c(-c2cccs2)c1	O=C(NCc1nnc2CCCCn21)c1n[nH]c(-c2cccs2)c1	3-(THIOPHEN-2-YL)-N-({5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE	3-(THIOPHEN-2-YL)-N-({5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE;AKOS021959939	328.11063	1.4518499999999992	both	mcescaf	pluskal_nencka_mce_5000_J6_id
LCFRZSLYQVQHNR-UHFFFAOYSA-N	LCFRZSLYQVQHNR	COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2	COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2	(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)(2-methyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazol-5-yl)methanone	(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)(2-methyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazol-5-yl)methanone;AKOS025321049;F6492-0507;(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone;2034584-47-7;Row60577	325.179027	1.6805599999999996	positive	mcescaf	pluskal_nencka_mce_5000_J6_id
XEGLNNAWDNCTCZ-UHFFFAOYSA-N	XEGLNNAWDNCTCZ	O=C(Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1)NCCc1ccc(F)cc1	O=C(Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1)NCCc1ccc(F)cc1	1171073-65-6	1171073-65-6;N-(4-fluorophenethyl)-2-(3-(morpholine-4-carbonyl)-5-(thiophen-2-yl)-1H-pyrazol-1-yl)acetamide;N-[2-(4-fluorophenyl)ethyl]-2-[3-(morpholine-4-carbonyl)-5-(thiophen-2-yl)-1H-pyrazol-1-yl]acetamide;N-[2-(4-fluorophenyl)ethyl]-2-[3-(morpholine-4-carbonyl)-5-thiophen-2-ylpyrazol-1-yl]acetamide;AKOS024511912;VU0645969-1;SR-01000922953;SR-01000922953-1;F5523-0099;Row84521	442.14749	2.09256	both	mcescaf	pluskal_nencka_mce_5000_J6_id
IFWYEOBBCDMUQG-UHFFFAOYSA-N	IFWYEOBBCDMUQG	Fc1cc(Nc2nc(Nc3cc(F)cc(F)c3)ncc2)cc(F)c1	Fc1cc(Nc2nc(Nc3cc(F)cc(F)c3)ncc2)cc(F)c1	N-[2-(3,5-difluoroanilino)-4-pyrimidinyl]-N-(3,5-difluorophenyl)amine	N-[2-(3,5-difluoroanilino)-4-pyrimidinyl]-N-(3,5-difluorophenyl)amine;AP-501/43295682;2-N,4-N-bis(3,5-difluorophenyl)pyrimidine-2,4-diamine;Row219389	334.084159	2.9977600000000013	both	mcescaf	pluskal_nencka_mce_5000_J6_id
CTLUZUGOZRMCDL-UHFFFAOYSA-N	CTLUZUGOZRMCDL	Cc1ccccc1-c1nnc(N2CCC(C(=O)N3c4ccccc4CC3C)CC2)cc1	Cc1ccccc1-c1nnc(N2CCC(C(=O)N3c4ccccc4CC3C)CC2)cc1	1203135-93-6	1203135-93-6;(2-methylindolin-1-yl)(1-(6-(o-tolyl)pyridazin-3-yl)piperidin-4-yl)methanone;(2-methyl-2,3-dihydroindol-1-yl)-[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidin-4-yl]methanone;2-methyl-1-{1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl}-2,3-dihydro-1H-indole;AKOS024512366;F5528-0942;Row89165	412.226312	3.3955600000000024	positive	mcescaf	pluskal_nencka_mce_5000_J6_id
LPVGJYJCYIOKGH-UHFFFAOYSA-N	LPVGJYJCYIOKGH	CCOc1c(C(=O)OC)sc2c1cc(NC(=O)c1c3CCc4ccccc4-c3n[nH]1)cc2	CCOc1c(C(=O)OC)sc2c1cc(NC(=O)c1c3CCc4ccccc4-c3n[nH]1)cc2	METHYL 5-{1H,4H,5H-BENZO[G]INDAZOLE-3-AMIDO}-3-ETHOXY-1-BENZOTHIOPHENE-2-CARBOXYLATE	METHYL 5-{1H,4H,5H-BENZO[G]INDAZOLE-3-AMIDO}-3-ETHOXY-1-BENZOTHIOPHENE-2-CARBOXYLATE;HMS3541N19;AKOS002159187	447.125277	2.957300000000001	both	mcescaf	pluskal_nencka_mce_5000_J6_id
MCOPULCVPICNOI-UHFFFAOYSA-N	MCOPULCVPICNOI	CCc1ccc(S(=O)(=O)N2CCC(c3nnc(CC)s3)CC2)cc1	CCc1ccc(S(=O)(=O)N2CCC(c3nnc(CC)s3)CC2)cc1	1105246-20-5	1105246-20-5;2-ethyl-5-(1-((4-ethylphenyl)sulfonyl)piperidin-4-yl)-1,3,4-thiadiazole;4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-ethylbenzenesulfonyl)piperidine;AKOS024511361;VU0645455-1;F5497-0023;2-ethyl-5-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole;Row76832	365.123169	2.959060000000002	positive	mcescaf	pluskal_nencka_mce_5000_J6_id
XVXFZMWDTDWOJM-UHFFFAOYSA-N	XVXFZMWDTDWOJM	Brc1ccccc1N=Cc1nc2ccccc2cc1	Brc1ccccc1N=Cc1nc2ccccc2cc1	N-(2-bromophenyl)-N-(2-quinolinylmethylene)amine	N-(2-bromophenyl)-N-(2-quinolinylmethylene)amine;N-(2-bromophenyl)-1-quinolin-2-ylmethanimine;AP-372/40948578;Row218182	310.01056	3.8841600000000014	missing	mcescaf	pluskal_nencka_mce_5000_J7_id
RRDAHNLFKMLLBF-UHFFFAOYSA-N	RRDAHNLFKMLLBF	CC1CCCC(NC(=O)C2CCCN(C(=O)c3cc4c(ccs4)n3C)C2)C1C	CC1CCCC(NC(=O)C2CCCN(C(=O)c3cc4c(ccs4)n3C)C2)C1C	N-(2,3-DIMETHYLCYCLOHEXYL)-1-{4-METHYL-4H-THIENO[3,2-B]PYRROLE-5-CARBONYL}PIPERIDINE-3-CARBOXAMIDE	N-(2,3-DIMETHYLCYCLOHEXYL)-1-{4-METHYL-4H-THIENO[3,2-B]PYRROLE-5-CARBONYL}PIPERIDINE-3-CARBOXAMIDE;CCG-32003;AKOS001861819;AKOS021670990	401.213698	3.5497700000000023	both	mcescaf	pluskal_nencka_mce_5000_J7_id
LUPUBKGDKCUILB-UHFFFAOYSA-N	LUPUBKGDKCUILB	COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1	COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1	STL497521	STL497521;AKOS025138283;AP-970/43507038;5-[4-methoxy-2-({[(2-methylbenzoyl)amino]carbonothioyl}amino)phenyl]-2-furoic acid;5-[4-methoxy-2-({[(2-methylbenzoyl)amino]carbothioyl}amino)phenyl]-2-furoic acid;5-[4-methoxy-2-({[(2-methylphenyl)carbonyl]carbamothioyl}amino)phenyl]furan-2-carboxylic acid;Row228906	410.093643	2.7014500000000004	both	mcescaf	pluskal_nencka_mce_5000_J7_id
HSUWWBYTINLYDY-UHFFFAOYSA-N	HSUWWBYTINLYDY	CC(C)N(CCCNC(=O)c1cc2c(ccs2)n1C)Cc1ccccc1	CC(C)N(CCCNC(=O)c1cc2c(ccs2)n1C)Cc1ccccc1	CHEMBL251948	CHEMBL251948;N-{3-[BENZYL(PROPAN-2-YL)AMINO]PROPYL}-4-METHYL-4H-THIENO[3,2-B]PYRROLE-5-CARBOXAMIDE;BDBM50232471;AKOS001504149;N-(3-(benzyl(isopropyl)amino)propyl)-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide	369.187483	3.732460000000003	positive	mcescaf	pluskal_nencka_mce_5000_J7_id
VTQMFGZCAGNZKL-UHFFFAOYSA-N	VTQMFGZCAGNZKL	CC(=O)Nc1ccc(-c2c(N3CCOCC3)sc(C(=O)c3ccccc3)c2)cc1	CC(=O)Nc1ccc(-c2c(N3CCOCC3)sc(C(=O)c3ccccc3)c2)cc1	N-{4-[5-benzoyl-2-(4-morpholinyl)-3-thienyl]phenyl}acetamide	N-{4-[5-benzoyl-2-(4-morpholinyl)-3-thienyl]phenyl}acetamide;AR-434/43295034;SCHEMBL4402473;N-[4-(5-benzoyl-2-morpholin-4-ylthiophen-3-yl)phenyl]acetamide;Row233034	406.135114	3.190440000000001	both	mcescaf	pluskal_nencka_mce_5000_J7_id
JZFCQFZETDWQPL-UHFFFAOYSA-N	JZFCQFZETDWQPL	COc1ccc(CNC(=O)c2cc3c(ccs3)n2Cc2ccc(F)cc2)cc1	COc1ccc(CNC(=O)c2cc3c(ccs3)n2Cc2ccc(F)cc2)cc1	CHEMBL1515142	CHEMBL1515142;HMS1834B22;AKOS000657580;NCGC00112130-01;C703-0617;4-[(4-FLUOROPHENYL)METHYL]-N-[(4-METHOXYPHENYL)METHYL]-4H-THIENO[3,2-B]PYRROLE-5-CARBOXAMIDE	394.115127	3.7738400000000025	missing	mcescaf	pluskal_nencka_mce_5000_J7_id
ZIPPFLDNILMOTF-UHFFFAOYSA-N	ZIPPFLDNILMOTF	CNc1c(C=Nc2ccc(Cl)cc2)c(=O)n2cccc(C)c2n1	CNc1c(C=Nc2ccc(Cl)cc2)c(=O)n2cccc(C)c2n1	391890-17-8	391890-17-8;(E)-3-(((4-chlorophenyl)imino)methyl)-9-methyl-2-(methylamino)-4H-pyrido[1,2-a]pyrimidin-4-one;3-[(4-chlorophenyl)iminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one;3-[(1E)-[(4-chlorophenyl)imino]methyl]-9-methyl-2-(methylamino)-4H-pyrido[1,2-a]pyrimidin-4-one;Oprea1_118867;STL488775;ZINC00239886;ZINC03891758;AKOS002304218;AF-399/13737008;SR-01000081509;SR-01000081509-1;F0487-0029;3-{(E)-[(4-chlorophenyl)imino]methyl}-9-methyl-2-(methylamino)-4H-pyrido[1,2-a]pyrimidin-4-one;3-{[(4-chlorophenyl)imino]methyl}-9-methyl-2-(methylamino)-4H-pyrido[1,2-a]pyrimidin-4-one;Row110174	326.093439	3.2636600000000016	missing	mcescaf	pluskal_nencka_mce_5000_J7_id
FZQRPDOOXSAHBC-UHFFFAOYSA-N	FZQRPDOOXSAHBC	Cc1nn(CCNS(=O)(=O)Cc2ccccc2F)c(C)c1-c1cscc1	Cc1nn(CCNS(=O)(=O)Cc2ccccc2F)c(C)c1-c1cscc1	2034350-78-0	2034350-78-0;N-(2-(3,5-dimethyl-4-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)-1-(2-fluorophenyl)methanesulfonamide;N-{2-[3,5-dimethyl-4-(thiophen-3-yl)-1H-pyrazol-1-yl]ethyl}-1-(2-fluorophenyl)methanesulfonamide;AKOS032460396;F6525-6661;N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide;Row86805	393.098097	2.942990000000001	both	mcescaf	pluskal_nencka_mce_5000_J7_id
PBIKSUJEKDJKMC-UHFFFAOYSA-N	PBIKSUJEKDJKMC	COC(=O)C1=C(O)c2c(cc(-c3ccco3)s2)S(=O)(=O)N1	COC(=O)C1=C(O)c2c(cc(-c3ccco3)s2)S(=O)(=O)N1	SCHEMBL8864166	SCHEMBL8864166;AKOS000278899;AU-059/43521778;methyl 6-(2-furyl)-4-hydroxy-2H-thieno[2,3-e][1,2]thiazine-3-carboxylate 1,1-dioxide;Row239788	326.987129	1.15686	negative	mcescaf	pluskal_nencka_mce_5000_J8_id
BGQQUOORRFRURI-UHFFFAOYSA-N	BGQQUOORRFRURI	CCCCSc1ccc(C#Cc2cc(F)c(C#N)cc2)cc1	CCCCSc1ccc(C#Cc2cc(F)c(C#N)cc2)cc1	4-{[4-(butylsulfanyl)phenyl]ethynyl}-2-fluorobenzonitrile	4-{[4-(butylsulfanyl)phenyl]ethynyl}-2-fluorobenzonitrile;4-[2-(4-butylsulfanylphenyl)ethynyl]-2-fluorobenzonitrile;AA-516/12432295;Row104548	309.098749	4.717240000000004	missing	mcescaf	pluskal_nencka_mce_5000_J8_id
WHMJITINFCAYFI-UHFFFAOYSA-N	WHMJITINFCAYFI	O=c1[nH]c2ccccc2c(=O)n1CCSC1=NCCS1	O=c1[nH]c2ccccc2c(=O)n1CCSC1=NCCS1	3-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]-2,4(1H,3H)-quinazolinedione	3-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]-2,4(1H,3H)-quinazolinedione;Oprea1_206696;AI-204/40998089;3-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]-1H-quinazoline-2,4-dione;Row139453	307.044919	2.8971600000000013	both	mcescaf	pluskal_nencka_mce_5000_J8_id
CHPOFUGJMOZFRE-UHFFFAOYSA-N	CHPOFUGJMOZFRE	CCOC(=O)c1c(NC(=O)CCC2CCCC2)sc(C(C)=O)c1C	CCOC(=O)c1c(NC(=O)CCC2CCCC2)sc(C(C)=O)c1C	ethyl 5-acetyl-2-[(3-cyclopentylpropanoyl)amino]-4-methyl-3-thiophenecarboxylate	ethyl 5-acetyl-2-[(3-cyclopentylpropanoyl)amino]-4-methyl-3-thiophenecarboxylate;STK418067;AKOS003274709;ethyl 5-acetyl-2-(3-cyclopentylpropanoylamino)-4-methylthiophene-3-carboxylate;AK-968/12384038;ethyl 5-acetyl-2-[(3-cyclopentylpropanoyl)amino]-4-methylthiophene-3-carboxylate;Row151950	351.150429	3.7999800000000032	positive	mcescaf	pluskal_nencka_mce_5000_J8_id
LKTHUODPNWVLAK-UHFFFAOYSA-N	LKTHUODPNWVLAK	CCOc1ccc(OCc2cc(C(=O)OCC(F)(F)C(F)F)ccc2)cc1	CCOc1ccc(OCc2cc(C(=O)OCC(F)(F)C(F)F)ccc2)cc1	2,2,3,3-tetrafluoropropyl 3-[(4-ethoxyphenoxy)methyl]benzoate	2,2,3,3-tetrafluoropropyl 3-[(4-ethoxyphenoxy)methyl]benzoate;STK298593;AKOS003794825;AK-968/41026713;Row161229	386.114122	3.687260000000003	missing	mcescaf	pluskal_nencka_mce_5000_J8_id
FIVXJRDLPFVERH-UHFFFAOYSA-N	FIVXJRDLPFVERH	COc1c(Cl)cc(NC(=O)c2cn3CCOCc3n2)cc1	COc1c(Cl)cc(NC(=O)c2cn3CCOCc3n2)cc1	AKOS021850801	AKOS021850801;N-(3-chloro-4-methoxyphenyl)-5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazine-2-carboxamide;N-(3-chloro-4-methoxyphenyl)-5H,6H,8H-imidazo[2,1-c][1,4]oxazine-2-carboxamide	307.072369	1.3751599999999995	positive	mcescaf	pluskal_nencka_mce_5000_J8_id
CSGKWOYKXQNSCD-UHFFFAOYSA-N	CSGKWOYKXQNSCD	Cc1cc(Br)cc(C)c1OC(=O)c1cccs1	Cc1cc(Br)cc(C)c1OC(=O)c1cccs1	4-bromo-2,6-dimethylphenyl 2-thiophenecarboxylate	4-bromo-2,6-dimethylphenyl 2-thiophenecarboxylate;4-bromo-2,6-dimethylphenyl thiophene-2-carboxylate;(4-bromo-2,6-dimethylphenyl) thiophene-2-carboxylate;STL062866;AKOS000496620;AN-329/42235124;Row171426	309.966313	3.720100000000002	missing	mcescaf	pluskal_nencka_mce_5000_J8_id
MXUCMLMNYLZPKO-UHFFFAOYSA-N	MXUCMLMNYLZPKO	Cc1ccccc1-c1c(NCCC(=O)NC(C)c2cccs2)n2ccncc2n1	Cc1ccccc1-c1c(NCCC(=O)NC(C)c2cccs2)n2ccncc2n1	3-{[2-(2-METHYLPHENYL)IMIDAZO[1,2-A]PYRAZIN-3-YL]AMINO}-N-[1-(THIOPHEN-2-YL)ETHYL]PROPANAMIDE	3-{[2-(2-METHYLPHENYL)IMIDAZO[1,2-A]PYRAZIN-3-YL]AMINO}-N-[1-(THIOPHEN-2-YL)ETHYL]PROPANAMIDE;AKOS021953471	405.162331	3.361360000000002	both	mcescaf	pluskal_nencka_mce_5000_J8_id
LITCPPCXQONGLJ-UHFFFAOYSA-N	LITCPPCXQONGLJ	O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1	O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1	4-({[(4-bromobenzoyl)amino]carbothioyl}amino)-N-(2-pyrimidinyl)benzenesulfonamide	4-({[(4-bromobenzoyl)amino]carbothioyl}amino)-N-(2-pyrimidinyl)benzenesulfonamide;Oprea1_820279;MLS000698510;CHEMBL1304488;SCHEMBL13453737;HMS2650J10;4-bromo-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide;SMR000231763;AO-368/14377010;Row203308	490.972143	2.24276	positive	mcescaf	pluskal_nencka_mce_5000_J9_id
HKFBPSOEOJDPPJ-UHFFFAOYSA-N	HKFBPSOEOJDPPJ	Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O	Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O	6-(2,6-dimethyl-4-oxo-5-phenyl-1(4H)-pyrimidinyl)hexanoic acid	6-(2,6-dimethyl-4-oxo-5-phenyl-1(4H)-pyrimidinyl)hexanoic acid;6-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)hexanoic acid;304002-12-8;6-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)hexanoic acid;MLS000550984;CHEMBL1562366;HMS1721N18;HMS2153E18;HMS3353B09;STK002112;AKOS001598661;SMR000145112;AE-848/32192009;SR-01000108565;SR-01000108565-1;Z56801850;6-(2,6-Dimethyl-4-oxo-5-phenyl-4H-pyrimidin-1-yl)-hexanoic acid;Row108705	314.163043	3.582590000000001	both	mcescaf	pluskal_nencka_mce_5000_J9_id
JGNDUWAOYZTXLC-UHFFFAOYSA-N	JGNDUWAOYZTXLC	CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1	CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1	CHEMBL1391655	CHEMBL1391655;N-[4-acetyl-5-(5-chloro-2-thienyl)-5-methyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide;N-[4-acetyl-5-(5-chlorothiophen-2-yl)-5-methyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide;MLS000548019;HMS2375N04;BDBM50468759;CCG-22002;STK289683;AKOS001671432;AKOS022064517;N-[4-acetyl-5-(5-chlorothiophen-2-yl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide;SMR000114616;EU-0080455;AJ-292/42034932;SR-01000505450;SR-01000505450-1;N~1~-[4-ACETYL-5-(5-CHLORO-2-THIENYL)-5-METHYL-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL]ACETAMIDE;Row141800	317.005946	2.521890000000001	negative	mcescaf	pluskal_nencka_mce_5000_J9_id
KDJXZWQXSNVSMR-UHFFFAOYSA-N	KDJXZWQXSNVSMR	CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1	CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1	5-bromo-N-(4-methyl-1-piperazinyl)-2-thiophenesulfonamide	5-bromo-N-(4-methyl-1-piperazinyl)-2-thiophenesulfonamide;AF-399/41980510;5-bromo-N-(4-methylpiperazin-1-yl)thiophene-2-sulfonamide;HMS1790A13;AKOS001037772;Z57001678;Row112786	338.971081	0.8432900000000005	positive	mcescaf	pluskal_nencka_mce_5000_J9_id
NGEHFCUVRJMSFA-UHFFFAOYSA-N	NGEHFCUVRJMSFA	O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1	O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1	2-(4-morpholinyl)ethyl 1-phenylcyclopentanecarboxylate	2-(4-morpholinyl)ethyl 1-phenylcyclopentanecarboxylate;2-morpholin-4-ylethyl 1-phenylcyclopentane-1-carboxylate;101864-84-0;Oprea1_271105;Oprea1_524463;CHEMBL1740038;STK381457;AKOS000590924;EU-0043343;2-(morpholin-4-yl)ethyl 1-phenylcyclopentanecarboxylate;Row163494	303.183444	2.31909	positive	mcescaf	pluskal_nencka_mce_5000_J9_id
ZHICJOIUIGYFNT-UHFFFAOYSA-N	ZHICJOIUIGYFNT	CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O	CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O	2-ethoxyethyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate	2-ethoxyethyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate;ChemDiv1_019751;HMS643B17;STK373552;AKOS000637550;AKOS021985938;2-ethoxyethyl 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate;AK-968/37050024;Row156730	333.121237	0.1065799999999994	both	mcescaf	pluskal_nencka_mce_5000_J9_id
GWVFXVZRBZWBRD-UHFFFAOYSA-N	GWVFXVZRBZWBRD	Cc1coc2c3c(C)c(CC(=O)NC4(C)CCS(=O)(=O)C4)c(=O)oc3cc(C)c12	Cc1coc2c3c(C)c(CC(=O)NC4(C)CCS(=O)(=O)C4)c(=O)oc3cc(C)c12	N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide	N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide;STL009531;AKOS022092974;AO-022/43452574;N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide;N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide;Row192527	417.124608	2.5245700000000006	both	mcescaf	pluskal_nencka_mce_5000_J9_id
KUPYKINGXANIRA-UHFFFAOYSA-N	KUPYKINGXANIRA	CCc1c(C(OCCN(C)C)c2ccncc2)c(CC)ccc1	CCc1c(C(OCCN(C)C)c2ccncc2)c(CC)ccc1	AM-814/41091640	AM-814/41091640;N-{2-[(2,6-diethylphenyl)(4-pyridinyl)methoxy]ethyl}-N,N-dimethylamine;Row164758	312.220164	3.655160000000002	positive	mcescaf	pluskal_nencka_mce_5000_J9_id
JOAIMUFHEBWQKM-UHFFFAOYSA-N	JOAIMUFHEBWQKM	O=C(NCCC(CCO)c1cccs1)C1(c2ccc(F)cc2)CC1	O=C(NCCC(CCO)c1cccs1)C1(c2ccc(F)cc2)CC1	2034586-45-1	2034586-45-1;1-(4-fluorophenyl)-N-(5-hydroxy-3-(thiophen-2-yl)pentyl)cyclopropanecarboxamide;1-(4-fluorophenyl)-N-[5-hydroxy-3-(thiophen-2-yl)pentyl]cyclopropane-1-carboxamide;1-(4-Fluorophenyl)-N-(5-hydroxy-3-(thiophen-2-yl)pentyl)cyclopropane-1-carboxamide;AKOS032456480;F6203-0714;1-(4-fluorophenyl)-N-(5-hydroxy-3-thiophen-2-ylpentyl)cyclopropane-1-carboxamide;Row79954	347.135528	3.481880000000002	both	mcescaf	pluskal_nencka_mce_5000_J10_id
YGJNRQNWNLPHMV-UHFFFAOYSA-N	YGJNRQNWNLPHMV	O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1	O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1	2-{4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl}-6-cyclopropyl-2,3-dihydropyridazin-3-one	2-{4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl}-6-cyclopropyl-2,3-dihydropyridazin-3-one;2202046-99-7;AKOS032922892;F6605-5254;2-[4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl]-6-cyclopropylpyridazin-3-one;Row58029	389.085122	3.733570000000002	positive	mcescaf	pluskal_nencka_mce_5000_J10_id
UUPDQVWJAGAYOH-UHFFFAOYSA-N	UUPDQVWJAGAYOH	Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1	Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1	AKOS040714655	AKOS040714655;F6672-0469;4-{[3-(4-methyl-1H-pyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1lambda6-thiane-1,1-dione;Row91503	337.182398	2.12951	positive	mcescaf	pluskal_nencka_mce_5000_J10_id
QSODUUZYRUBBBA-UHFFFAOYSA-N	QSODUUZYRUBBBA	COc1cc(OC)c(CNC(=O)c2cc3c(cc2)N2CCCCC2C(=O)N3C)cc1	COc1cc(OC)c(CNC(=O)c2cc3c(cc2)N2CCCCC2C(=O)N3C)cc1	N-[(2,4-DIMETHOXYPHENYL)METHYL]-5-METHYL-6-OXO-5H,6H,6AH,7H,8H,9H,10H-PYRIDO[1,2-A]QUINOXALINE-3-CARBOXAMIDE	N-[(2,4-DIMETHOXYPHENYL)METHYL]-5-METHYL-6-OXO-5H,6H,6AH,7H,8H,9H,10H-PYRIDO[1,2-A]QUINOXALINE-3-CARBOXAMIDE;AKOS002047669;AKOS021822967	409.200156	1.1736399999999996	both	mcescaf	pluskal_nencka_mce_5000_J10_id
AZRDHOKFYZAELI-UHFFFAOYSA-N	AZRDHOKFYZAELI	CC(C)(C)c1nnc(N2CC3CN(S(=O)(=O)CCC(F)(F)F)CC3C2)cc1	CC(C)(C)c1nnc(N2CC3CN(S(=O)(=O)CCC(F)(F)F)CC3C2)cc1	2415535-50-9	2415535-50-9;3-tert-butyl-6-[5-(3,3,3-trifluoropropanesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazine;AKOS040722363;2-(6-Tert-butylpyridazin-3-yl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;Row65754	406.165032	1.98898	both	mcescaf	pluskal_nencka_mce_5000_J10_id
UHHUKNRUQRMVJU-RTBURBONSA-N	UHHUKNRUQRMVJU	COc1ccccc1CN1CCC(CO)C(NC(=O)c2ccccc2)C1	COc1ccccc1CN1CC[C@H](CO)[C@H](NC(=O)c2ccccc2)C1	N-[4-(HYDROXYMETHYL)-1-[(2-METHOXYPHENYL)METHYL]PIPERIDIN-3-YL]BENZAMIDE	N-[4-(HYDROXYMETHYL)-1-[(2-METHOXYPHENYL)METHYL]PIPERIDIN-3-YL]BENZAMIDE;CHEMBL4919243;AKOS021859336	354.194343	1.7361699999999998	missing	mcescaf	pluskal_nencka_mce_5000_J10_id
PECQRVTUKREGLF-UHFFFAOYSA-N	PECQRVTUKREGLF	O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1c(C(F)(F)F)cc(Cl)cc1	O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1c(C(F)(F)F)cc(Cl)cc1	N-[4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL]-2-[4-(MORPHOLIN-4-YL)-1-OXO-1,2-DIHYDROPHTHALAZIN-2-YL]ACETAMIDE	N-[4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL]-2-[4-(MORPHOLIN-4-YL)-1-OXO-1,2-DIHYDROPHTHALAZIN-2-YL]ACETAMIDE;CHEMBL4932296;AKOS021972422	466.101953	3.1995400000000025	both	mcescaf	pluskal_nencka_mce_5000_J10_id
IPTNCOGUXIYMHL-QUCCMNQESA-N	IPTNCOGUXIYMHL	Cc1cc(C(=O)N2CCC(O)(c3ccccc3)C(N3CCCC3)C2)n[nH]1	Cc1cc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H](N3CCCC3)C2)n[nH]1	1-(3-METHYL-1H-PYRAZOLE-5-CARBONYL)-4-PHENYL-3-(PYRROLIDIN-1-YL)PIPERIDIN-4-OL	1-(3-METHYL-1H-PYRAZOLE-5-CARBONYL)-4-PHENYL-3-(PYRROLIDIN-1-YL)PIPERIDIN-4-OL;AKOS024449614;BRD-K42834660-001-01-6	354.205576	1.7520899999999997	negative	mcescaf	pluskal_nencka_mce_5000_J10_id
AFDMPFHASFALTF-UHFFFAOYSA-N	AFDMPFHASFALTF	CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1	CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1	946211-54-7	946211-54-7;2-(4-fluorophenyl)-N-(2-(6-(isopropylthio)-4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)acetamide;2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]acetamide;2-(4-fluorophenyl)-N-{2-[6-(propan-2-ylsulfanyl)-4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}acetamide;AKOS024641937;F2337-4608;Row82030	442.195109	2.4532500000000006	positive	mcescaf	pluskal_nencka_mce_5000_J11_id
WLGZMSWFJHVUQP-UHFFFAOYSA-N	WLGZMSWFJHVUQP	N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1	N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1	2380041-78-9	2380041-78-9;5-chloro-6-{4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl}pyridine-3-carbonitrile;5-Chloro-6-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;AKOS040720981;Row67004	422.098205	1.6950299999999998	both	mcescaf	pluskal_nencka_mce_5000_J11_id
KTHGHDWBHVEAQD-UHFFFAOYSA-N	KTHGHDWBHVEAQD	O=C1CSC(c2c(Cl)cc(Cl)cc2)N1c1nccs1	O=C1CSC(c2c(Cl)cc(Cl)cc2)N1c1nccs1	2-(2,4-dichlorophenyl)-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one	2-(2,4-dichlorophenyl)-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one;AR-685/43343213;Row233259	329.94551	3.793180000000001	positive	mcescaf	pluskal_nencka_mce_5000_J11_id
YSHGSHRAERUHSF-UHFFFAOYSA-N	YSHGSHRAERUHSF	Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)n[nH]3)CC2)s1	Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)n[nH]3)CC2)s1	4-{5-[1-(5-METHYLTHIOPHENE-2-CARBONYL)PIPERIDIN-4-YL]-4H-1,2,4-TRIAZOL-3-YL}PYRIDINE	4-{5-[1-(5-METHYLTHIOPHENE-2-CARBONYL)PIPERIDIN-4-YL]-4H-1,2,4-TRIAZOL-3-YL}PYRIDINE;AKOS024453152	353.131031	2.71227	both	mcescaf	pluskal_nencka_mce_5000_J11_id
YKIJEXHLZRKCAU-UHFFFAOYSA-N	YKIJEXHLZRKCAU	CN(C)c1nnc(OC2CCN(C(=O)N3CCOCC3)C2)cc1	CN(C)c1nnc(OC2CCN(C(=O)N3CCOCC3)C2)cc1	2034582-82-4	2034582-82-4;(3-((6-(dimethylamino)pyridazin-3-yl)oxy)pyrrolidin-1-yl)(morpholino)methanone;N,N-dimethyl-6-{[1-(morpholine-4-carbonyl)pyrrolidin-3-yl]oxy}pyridazin-3-amine;AKOS025320267;F6489-2184;[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-morpholin-4-ylmethanone;Row61157	321.18009	-0.3951199999999981	positive	mcescaf	pluskal_nencka_mce_5000_J11_id
NWJSXDAZGNETET-UHFFFAOYSA-N	NWJSXDAZGNETET	CC(Oc1cc2c(cc1)OCO2)C(=O)N1CCC(n2nccn2)CC1	CC(Oc1cc2c(cc1)OCO2)C(=O)N1CCC(n2nccn2)CC1	2199710-37-5	2199710-37-5;2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(2H-1,2,3-triazol-2-yl)piperidin-1-yl]propan-1-one;1-(4-(2H-1,2,3-triazol-2-yl)piperidin-1-yl)-2-(benzo[d][1,3]dioxol-5-yloxy)propan-1-one;AKOS032712187;F6482-3968;2-(1,3-benzodioxol-5-yloxy)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one;Row63685	344.148455	0.250569999999999	positive	mcescaf	pluskal_nencka_mce_5000_J11_id
SQOHFXHSPPSQCC-UHFFFAOYSA-N	SQOHFXHSPPSQCC	CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1	CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1	Row198264	Row198264	332.130697	2.05715	both	mcescaf	pluskal_nencka_mce_5000_J11_id
JVGBIXCBVLTXKA-UHFFFAOYSA-N	JVGBIXCBVLTXKA	COC(=O)c1c(S(=O)(=O)N2C3CCC2COC3)ccs1	COC(=O)c1c(S(=O)(=O)N2C3CCC2COC3)ccs1	1421452-93-8	1421452-93-8;methyl 3-((1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)thiophene-2-carboxylate;methyl 3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)thiophene-2-carboxylate;METHYL 3-{3-OXA-8-AZABICYCLO[3.2.1]OCTANE-8-SULFONYL}THIOPHENE-2-CARBOXYLATE;AKOS024546786;CCG-323387;VU0542645-1;F6266-0305;Row67076	317.039165	0.9238799999999996	missing	mcescaf	pluskal_nencka_mce_5000_J11_id
OSINLJVOPJTGKG-UHFFFAOYSA-N	OSINLJVOPJTGKG	COc1c2oc(=O)c(C(=O)N3CCN(c4cc(Cl)c(C)cc4)CC3)cc2cc(Br)c1	COc1c2oc(=O)c(C(=O)N3CCN(c4cc(Cl)c(C)cc4)CC3)cc2cc(Br)c1	6-bromo-3-{[4-(3-chloro-4-methylphenyl)piperazin-1-yl]carbonyl}-8-methoxy-2H-chromen-2-one	6-bromo-3-{[4-(3-chloro-4-methylphenyl)piperazin-1-yl]carbonyl}-8-methoxy-2H-chromen-2-one;AKOS002234148;6-bromo-3-[4-(3-chloro-4-methylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one;AP-263/41670864;Row212003	490.029497	4.007350000000003	positive	mcescaf	pluskal_nencka_mce_5000_J12_id
SWQLNZPPKYQUJB-UHFFFAOYSA-N	SWQLNZPPKYQUJB	Cc1cc(OCCCSCc2nc3ccccc3[nH]2)ccc1	Cc1cc(OCCCSCc2nc3ccccc3[nH]2)ccc1	867041-72-3	867041-72-3;2-({[3-(3-METHYLPHENOXY)PROPYL]SULFANYL}METHYL)-1H-1,3-BENZODIAZOLE;2-(((3-(m-tolyloxy)propyl)thio)methyl)-1H-benzo[d]imidazole;2-[3-(3-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole;STL495572;AKOS001861684;F1626-0100;2-({[3-(3-methylphenoxy)propyl]sulfanyl}methyl)-1H-benzimidazole;Row96613	312.129634	3.5733700000000024	both	mcescaf	pluskal_nencka_mce_5000_J12_id
YJKHLTYOQJEWFN-JVWAILMASA-N	YJKHLTYOQJEWFN	COc1cc(OC)c(-c2nc3ccccc3c(C(=O)NN=C(C)c3ccc(C)o3)c2)cc1	COc1cc(OC)c(-c2nc3ccccc3c(C(=O)N/N=C(\C)c3ccc(C)o3)c2)cc1	STK429444	STK429444;AKOS003302684;2-(2,4-dimethoxyphenyl)-N'-[1-(5-methyl-2-furyl)ethylidene]-4-quinolinecarbohydrazide;2-(2,4-dimethoxyphenyl)-N'-[(1E)-1-(5-methylfuran-2-yl)ethylidene]quinoline-4-carbohydrazide;2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-methylfuran-2-yl)ethylideneamino]quinoline-4-carboxamide;Row161030	429.168856	3.077030000000001	both	mcescaf	pluskal_nencka_mce_5000_J12_id
BVESMIHPODALHC-UHFFFAOYSA-N	BVESMIHPODALHC	CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1	CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1	1396872-01-7	1396872-01-7;N-((2,4-dimethylthiazol-5-yl)methyl)-2,5-diethoxybenzenesulfonamide;N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,5-diethoxybenzene-1-sulfonamide;N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,5-diethoxybenzenesulfonamide;AKOS024546423;VU0542341-1;F6261-3677;Row76095	370.102099	1.83888	positive	mcescaf	pluskal_nencka_mce_5000_J12_id
ATJUWRVXPQVXJE-UHFFFAOYSA-N	ATJUWRVXPQVXJE	Cc1nnc(SCCCCSc2nnc(C)n2N)n1N	Cc1nnc(SCCCCSc2nnc(C)n2N)n1N	3-[4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]butylsulfanyl]-5-methyl-1,2,4-triazol-4-amine	3-[4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]butylsulfanyl]-5-methyl-1,2,4-triazol-4-amine;449745-67-9;5-[4-(4-amino-5-methyl(1,2,4-triazol-3-ylthio))butylthio]-3-methyl-1,2,4-triaz ole-4-ylamine;HMS1589O01;MFCD03536196;STK917889;AKOS000273037;SR-01000262524;SR-01000262524-1;3,3'-(butane-1,4-diyldisulfanediyl)bis(5-methyl-4H-1,2,4-triazol-4-amine);Row222992	314.109585	0.2532000000000007	missing	mcescaf	pluskal_nencka_mce_5000_J12_id
QVSDOAFDCXLLFP-UHFFFAOYSA-N	QVSDOAFDCXLLFP	CC1(C)NC(=O)N(CN2CCN(CN3C(=O)NC(C)(C)C3=O)CC2)C1=O	CC1(C)NC(=O)N(CN2CCN(CN3C(=O)NC(C)(C)C3=O)CC2)C1=O	747-04-6	747-04-6;Hydantoin, 3,3'-(1,4-piperazinediyldimethylene)bis(5,5-dimethyl-;3-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione;NSC 150488;BRN 0722558;NSC150488;3,3'-(1,4-Piperazinediyldimethylene)bis(5,5-dimethylhydantoin);3,3'-(piperazine-1,4-diyldimethanediyl)bis(5,5-dimethylimidazolidine-2,4-dione);Oprea1_158766;5-24-05-00349 (Beilstein Handbook Reference);DTXSID70225682;STK844316;AKOS001659694;NSC-150488;3,3'-(piperazine-1,4-diylbis(methylene))bis(5,5-dimethylimidazolidine-2,4-dione);AF-399/37313004;F1279-0050;3-({4-[(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)methyl]-1-piperazinyl}methyl)-5,5-dimethyl-2,4-imidazolidinedione;Row111479	366.201553	-0.8201999999999967	missing	mcescaf	pluskal_nencka_mce_5000_J12_id
REXRVXRLRRAXFT-UHFFFAOYSA-N	REXRVXRLRRAXFT	O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1	O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1	4-Benzenesulfonyl-N-[1,3,4]thiadiazol-2-yl-benzamide	4-Benzenesulfonyl-N-[1,3,4]thiadiazol-2-yl-benzamide;SMR000014157;MLS000075402;Oprea1_325786;MLS002538777;4-(phenylsulfonyl)-N-(1,3,4-thiadiazol-2-yl)benzamide;CHEMBL1486343;4-(benzenesulfonyl)-N-(1,3,4-thiadiazol-2-yl)benzamide;HMS2382B03;AKOS000729020;AK-918/11683013;SR-01000364428;SR-01000364428-1;Row144481	345.024183	1.97186	both	mcescaf	pluskal_nencka_mce_5000_J12_id
YEWYBYITUCCWNV-UHFFFAOYSA-N	YEWYBYITUCCWNV	O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc(Cc3cccs3)no2)C1	O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc(Cc3cccs3)no2)C1	1351608-30-4	1351608-30-4;3-(thiophen-2-ylmethyl)-5-(1-((4-(trifluoromethyl)phenyl)sulfonyl)azetidin-3-yl)-1,2,4-oxadiazole;3-(thiophen-2-ylmethyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole;3-[(thiophen-2-yl)methyl]-5-{1-[4-(trifluoromethyl)benzenesulfonyl]azetidin-3-yl}-1,2,4-oxadiazole;AKOS024529906;VU0530166-1;F6036-2558;Row83279	429.042868	3.201950000000002	missing	mcescaf	pluskal_nencka_mce_5000_J12_id
QHHANJJWXRZUEL-UHFFFAOYSA-N	QHHANJJWXRZUEL	CCN(CC)c1nc(N(CC)CC)nc(Nc2ccc(Cl)cc2)n1	CCN(CC)c1nc(N(CC)CC)nc(Nc2ccc(Cl)cc2)n1	N6-(4-chlorophenyl)-N2,N2,N4,N4-tetraethyl-1,3,5-triazine-2,4,6-triamine	N6-(4-chlorophenyl)-N2,N2,N4,N4-tetraethyl-1,3,5-triazine-2,4,6-triamine;Oprea1_372796;HMS1583E22;6-N-(4-chlorophenyl)-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4,6-triamine;AG-205/33692001;SR-01000206813;SR-01000206813-1;N6-(p-Chlorophenyl)-N2,-N2, N4, N4-tetraethylmelamine;N~2~-(4-chlorophenyl)-N~4~,N~4~,N~6~,N~6~-tetraethyl-1,3,5-triazine-2,4,6-triamine;Row117100	348.182922	2.43856	positive	mcescaf	pluskal_nencka_mce_5000_J13_id
DVOYQGQPGICUKP-UFFVCSGVSA-N	DVOYQGQPGICUKP	Brc1cc2c(cc1C=Nc1c(-c3ccco3)nc3ccccn13)OCO2	Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2	N-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-N-[2-(2-furyl)imidazo[1,2-a]pyridin-3-yl]amine	N-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-N-[2-(2-furyl)imidazo[1,2-a]pyridin-3-yl]amine;HMS1549J06;STK758841;AKOS000516612;AG-690/11452001;(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine;(E)-1-(6-BROMO-2H-1,3-BENZODIOXOL-5-YL)-N-[2-(FURAN-2-YL)IMIDAZO[1,2-A]PYRIDIN-3-YL]METHANIMINE;N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-amine;Row124806	409.006203	2.881730000000002	positive	mcescaf	pluskal_nencka_mce_5000_J13_id
CTLMGDIMLWZKSM-UHFFFAOYSA-N	CTLMGDIMLWZKSM	COc1ccc(OP(C)(=O)Nc2cc(Br)ccc2)cc1	COc1ccc(OP(C)(=O)Nc2cc(Br)ccc2)cc1	4-methoxyphenyl N-(3-bromophenyl)-P-methylphosphonamidoate	4-methoxyphenyl N-(3-bromophenyl)-P-methylphosphonamidoate;MLS000544175;Oprea1_830516;3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline;CHEMBL1337665;HMS2372E17;AKOS003660440;SMR000163654;AG-690/33046020;Row129616	354.997292	3.466070000000002	both	mcescaf	pluskal_nencka_mce_5000_J13_id
UDVGSWRNBSTONI-UHFFFAOYSA-N	UDVGSWRNBSTONI	Cc1cc(C)c2c(N3CCCC3)nc(C(=O)N(C)Cc3ccccc3)nc2n1	Cc1cc(C)c2c(N3CCCC3)nc(C(=O)N(C)Cc3ccccc3)nc2n1	N-BENZYL-N,5,7-TRIMETHYL-4-(PYRROLIDIN-1-YL)PYRIDO[2,3-D]PYRIMIDINE-2-CARBOXAMIDE	N-BENZYL-N,5,7-TRIMETHYL-4-(PYRROLIDIN-1-YL)PYRIDO[2,3-D]PYRIMIDINE-2-CARBOXAMIDE;AKOS021819157	375.20591	2.4861700000000004	positive	mcescaf	pluskal_nencka_mce_5000_J13_id
ZCVULDVHOMCEBH-SRZZPIQSSA-N	ZCVULDVHOMCEBH	Cc1cc(C)cc(OCC(=O)NN=Cc2nc3ccccc3nc2)c1	Cc1cc(C)cc(OCC(=O)N/N=C/c2nc3ccccc3nc2)c1	2-(3,5-dimethylphenoxy)-N'-(2-quinoxalinylmethylene)acetohydrazide	2-(3,5-dimethylphenoxy)-N'-(2-quinoxalinylmethylene)acetohydrazide;STK450849;2-(3,5-dimethylphenoxy)-N-[(E)-quinoxalin-2-ylmethylideneamino]acetamide;AKOS003300711;AK-968/40733710;2-(3,5-dimethylphenoxy)-N'-[(E)-quinoxalin-2-ylmethylidene]acetohydrazide;Row159192	334.142976	1.7207799999999998	both	mcescaf	pluskal_nencka_mce_5000_J13_id
FEZMTRYQMZPKNU-UHFFFAOYSA-N	FEZMTRYQMZPKNU	CCC(C(=O)Nc1cn(-c2ncc(N(C)C)cn2)nc1)c1ccccc1	CCC(C(=O)Nc1cn(-c2ncc(N(C)C)cn2)nc1)c1ccccc1	N-{1-[5-(dimethylamino)pyrimidin-2-yl]-1H-pyrazol-4-yl}-2-phenylbutanamide	N-{1-[5-(dimethylamino)pyrimidin-2-yl]-1H-pyrazol-4-yl}-2-phenylbutanamide;AKOS021813214	350.185509	1.8546599999999995	both	mcescaf	pluskal_nencka_mce_5000_J13_id
PICBTKJFPZNUFW-UHFFFAOYSA-N	PICBTKJFPZNUFW	CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1	CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1	1203223-01-1	1203223-01-1;ethyl 4-(2-((1-(3,4-dimethylphenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazin-7-yl)thio)acetyl)piperazine-1-carboxylate;ethyl 4-(2-{[1-(3,4-dimethylphenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazin-7-yl]sulfanyl}acetyl)piperazine-1-carboxylate;AKOS024509928;VU0644300-1;F5481-0700;ethyl 4-[2-[1-(3,4-dimethylphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetyl]piperazine-1-carboxylate;Row101708	468.19436	2.24299	positive	mcescaf	pluskal_nencka_mce_5000_J13_id
IWYJAQHBMPNLSV-UHFFFAOYSA-N	IWYJAQHBMPNLSV	CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1	CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1	SMR000111056	SMR000111056;butyl 4-[(4H-1,2,4-triazol-4-ylamino)sulfonyl]phenylcarbamate;MLS000106679;MLS002539821;CHEMBL1729735;butyl N-[4-(1,2,4-triazol-4-ylsulfamoyl)phenyl]carbamate;HMS2432J08;AB00088927-01;AG-670/36947022;SR-01000212985;SR-01000212985-1;Row121851	339.100125	1.0704799999999994	both	mcescaf	pluskal_nencka_mce_5000_J13_id
UNTPKAPPCZFWIP-UHFFFAOYSA-N	UNTPKAPPCZFWIP	NS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)cns2)cc1	NS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)cns2)cc1	AKOS000279329	AKOS000279329;AU-059/43521938;4-[4-(4-fluorophenyl)-5-isothiazolyl]benzenesulfonamide;Row239829	334.024598	2.395550000000001	negative	mcescaf	pluskal_nencka_mce_5000_J14_id
BJWVLDKEXLTMNE-UHFFFAOYSA-N	BJWVLDKEXLTMNE	COc1ccccc1C(O)(C(=O)NNc1nc(Br)ccc1)c1ccccc1OC	COc1ccccc1C(O)(C(=O)NNc1nc(Br)ccc1)c1ccccc1OC	HMS1677F05	HMS1677F05;AKOS000594140;N'-(6-bromopyridin-2-yl)-2-hydroxy-2,2-bis(2-methoxyphenyl)acetohydrazide;N'-(6-bromo-2-pyridinyl)-2-hydroxy-2,2-bis(2-methoxyphenyl)acetohydrazide;Row126153	457.063718	1.82565	both	mcescaf	pluskal_nencka_mce_5000_J14_id
SXTFZKRYGAGGNS-UHFFFAOYSA-N	SXTFZKRYGAGGNS	Cc1cc2c(cc1)c(C)c(C(=O)Nc1nonc1-c1cccs1)o2	Cc1cc2c(cc1)c(C)c(C(=O)Nc1nonc1-c1cccs1)o2	3,6-dimethyl-N-[4-(2-thienyl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide	3,6-dimethyl-N-[4-(2-thienyl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide;898485-33-1;3,6-dimethyl-N-(4-thiophen-2-yl-1,2,5-oxadiazol-3-yl)-1-benzofuran-2-carboxamide;STK608822;AKOS002241736;NCGC00317385-01;AB01311206-01;3,6-dimethyl-N-[4-(thiophen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide;Row235267	339.067762	3.0602600000000013	both	mcescaf	pluskal_nencka_mce_5000_J14_id
PSNGIWQZLACPQE-UHFFFAOYSA-N	PSNGIWQZLACPQE	Cc1cc(C)c(OCC(O)CN2CCN(CC(O)COc3c(C)cc(C)cc3C)CC2)c(C)c1	Cc1cc(C)c(OCC(O)CN2CCN(CC(O)COc3c(C)cc(C)cc3C)CC2)c(C)c1	1-{4-[2-hydroxy-3-(mesityloxy)propyl]-1-piperazinyl}-3-(mesityloxy)-2-propanol	1-{4-[2-hydroxy-3-(mesityloxy)propyl]-1-piperazinyl}-3-(mesityloxy)-2-propanol;Oprea1_793717;AE-848/37236074;1-[4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol;Row109490	470.314458	2.0812400000000006	positive	mcescaf	pluskal_nencka_mce_5000_J14_id
QWTLFPAQGZPACF-UHFFFAOYSA-N	QWTLFPAQGZPACF	N#Cc1c(N)n(-c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)nc1	N#Cc1c(N)n(-c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)nc1	Row239156	Row239156	449.207642	1.0311899999999992	positive	mcescaf	pluskal_nencka_mce_5000_J14_id
SFVNNNIFLFLRQC-UHFFFAOYSA-N	SFVNNNIFLFLRQC	COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1	COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1	2034439-07-9	2034439-07-9;N-((2-(furan-2-yl)pyridin-4-yl)methyl)-2-methoxynicotinamide;N-{[2-(furan-2-yl)pyridin-4-yl]methyl}-2-methoxypyridine-3-carboxamide;N-[[2-(furan-2-yl)pyridin-4-yl]methyl]-2-methoxypyridine-3-carboxamide;CHEMBL4895928;AKOS025324295;F6515-1270;Row81757	309.111341	1.7233499999999995	positive	mcescaf	pluskal_nencka_mce_5000_J14_id
SNKDVNBPZDQXFR-UHFFFAOYSA-N	SNKDVNBPZDQXFR	CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1	CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1	N-[3-(6-ethoxypyridazin-3-yl)phenyl]propane-1-sulfonamide	N-[3-(6-ethoxypyridazin-3-yl)phenyl]propane-1-sulfonamide;895805-31-9;N-(3-(6-ethoxypyridazin-3-yl)phenyl)propane-1-sulfonamide;AKOS002068159;F2629-0125;Row86183	321.114712	1.4709599999999998	both	mcescaf	pluskal_nencka_mce_5000_J14_id
MTZBKESHQICWRO-UHFFFAOYSA-N	MTZBKESHQICWRO	CCC(C(=O)NCCc1nc2c(CCCC2)c(C(F)(F)F)n1)c1ccccc1	CCC(C(=O)NCCc1nc2c(CCCC2)c(C(F)(F)F)n1)c1ccccc1	1396637-27-6	1396637-27-6;2-phenyl-N-(2-(4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl)butanamide;2-phenyl-N-{2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl}butanamide;2-phenyl-N-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]butanamide;AKOS024548000;VU0543674-1;F6286-0822;Row72339	391.187147	3.953150000000004	positive	mcescaf	pluskal_nencka_mce_5000_J14_id
GIWVMHOZRUAXDR-UHFFFAOYSA-N	GIWVMHOZRUAXDR	CCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1	CCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1	ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate	ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate;ethyl 4-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate;667908-79-4;SMR000219562;MLS000589765;CHEMBL1709197;HMS2509O07;STK409820;AKOS001689428;AQ-090/41740690;SR-01000112634;SR-01000112634-1;4-(5-Propyl-2-thioxo-[1,3,5]triazinan-1-yl)-benzoic acid ethyl ester;Row229519	307.135448	1.7494800000000004	positive	mcescaf	pluskal_nencka_mce_5000_J15_id
DPHMEZJUJBULLJ-UHFFFAOYSA-N	DPHMEZJUJBULLJ	COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC	COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC	3-[(2,3-dimethoxyphenyl)(hydroxy)methyl]-2-benzofuran-1(3H)-one	3-[(2,3-dimethoxyphenyl)(hydroxy)methyl]-2-benzofuran-1(3H)-one;Oprea1_161612;MLS001180375;CHEMBL1877741;HMS2799F11;3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3H-2-benzofuran-1-one;SMR000476457;AJ-030/12106087;Row139835	300.099774	1.55995	positive	mcescaf	pluskal_nencka_mce_5000_J15_id
LGSNATPQUUVMBE-UHFFFAOYSA-N	LGSNATPQUUVMBE	CC1=Nn2c(nnc2-c2c(N)n(-c3ccccc3)nc2)SC1	CC1=Nn2c(nnc2-c2c(N)n(-c3ccccc3)nc2)SC1	4-(6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-1-phenyl-1H-pyrazol-5-ylamine	4-(6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-1-phenyl-1H-pyrazol-5-ylamine;AO-476/43407159;4-(6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-2-phenylpyrazol-3-amine;Row204653	311.095314	0.9840499999999992	positive	mcescaf	pluskal_nencka_mce_5000_J15_id
BHOPTXQDKWCXCT-UHFFFAOYSA-N	BHOPTXQDKWCXCT	CC(C)C(C(=O)O)N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O	CC(C)C(C(=O)O)N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O	2-(1-Bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoic acid	2-(1-Bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoic acid;485389-29-5;STK268701;AKOS000749283;AKOS022060512;2-(1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoic acid (non-preferred name);Row126141	453.05757	3.2755600000000022	negative	mcescaf	pluskal_nencka_mce_5000_J15_id
ZYENZKZSAWGPSI-UHFFFAOYSA-N	ZYENZKZSAWGPSI	COc1cc(C)c(CCCC(=O)Nc2c(C)c(F)ccc2)cc1	COc1cc(C)c(CCCC(=O)Nc2c(C)c(F)ccc2)cc1	N-(3-fluoro-2-methylphenyl)-4-(4-methoxy-2-methylphenyl)butanamide	N-(3-fluoro-2-methylphenyl)-4-(4-methoxy-2-methylphenyl)butanamide;Oprea1_140253;Oprea1_808605;STK062772;AKOS000367873;AB00122376-01;AN-698/40748125;N-(3-fluoro-2-methylphenyl)-4-[2-methyl-4-(methyloxy)phenyl]butanamide;Row188465	315.163457	3.405390000000001	positive	mcescaf	pluskal_nencka_mce_5000_J15_id
DWBHIRQTAAOGCZ-UHFFFAOYSA-N	DWBHIRQTAAOGCZ	Cc1ccc(Cn2cc(-c3ccncc3)cc2C(=O)N2CCN(C3CCCCC3)CC2)cc1	Cc1ccc(Cn2cc(-c3ccncc3)cc2C(=O)N2CCN(C3CCCCC3)CC2)cc1	1-CYCLOHEXYL-4-{1-[(4-METHYLPHENYL)METHYL]-4-(PYRIDIN-4-YL)-1H-PYRROLE-2-CARBONYL}PIPERAZINE	1-CYCLOHEXYL-4-{1-[(4-METHYLPHENYL)METHYL]-4-(PYRIDIN-4-YL)-1H-PYRROLE-2-CARBONYL}PIPERAZINE;AKOS021905349	442.273262	4.4531700000000045	positive	mcescaf	pluskal_nencka_mce_5000_J15_id
YSXHSRDOYYWXIL-UHFFFAOYSA-N	YSXHSRDOYYWXIL	CCc1noc(C)c1C(=O)Nc1nc(-c2cc(Cl)ccc2)c(C)s1	CCc1noc(C)c1C(=O)Nc1nc(-c2cc(Cl)ccc2)c(C)s1	N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide	N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide;STK431885;AKOS001691021;N-[4-(3-CHLOROPHENYL)-5-METHYL-13-THIAZOL-2-YL]-3-ETHYL-5-METHYL-12-OXAZOLE-4-CARBOXAMIDE;Row161690	361.065175	3.903570000000003	both	mcescaf	pluskal_nencka_mce_5000_J15_id
RCZRPWUQMOCEPQ-UHFFFAOYSA-N	RCZRPWUQMOCEPQ	Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1	Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1	2034552-40-2	2034552-40-2;2-((difluoromethyl)thio)-N-(2-(4-(furan-2-yl)-3,5-dimethyl-1H-pyrazol-1-yl)ethyl)benzamide;2-(difluoromethylsulfanyl)-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]benzamide;2-[(difluoromethyl)sulfanyl]-N-{2-[4-(furan-2-yl)-3,5-dimethyl-1H-pyrazol-1-yl]ethyl}benzamide;AKOS032466325;F6525-7153;Row73650	391.116604	3.8524800000000026	both	mcescaf	pluskal_nencka_mce_5000_J15_id
ONDRVVQJHOFFNQ-UHFFFAOYSA-N	ONDRVVQJHOFFNQ	CCCCCCSc1nnc2c(n1)[nH]c1c2cc(CC)cc1	CCCCCCSc1nnc2c(n1)[nH]c1c2cc(CC)cc1	8-ethyl-3-(hexylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole	8-ethyl-3-(hexylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole;8-ethyl-3-hexylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole;STL169747;AKOS000359097;AK-968/37156134;Row156989	314.156518	3.7213400000000014	positive	mcescaf	pluskal_nencka_mce_5000_J16_id
PNOBUTWHZODPNT-UHFFFAOYSA-N	PNOBUTWHZODPNT	CC(=O)c1c(C)n(CC(O)COc2cc3c(cc2)cc(Br)cc3)nc1C	CC(=O)c1c(C)n(CC(O)COc2cc3c(cc2)cc(Br)cc3)nc1C	890602-53-6	890602-53-6;1-(1-(3-((6-bromonaphthalen-2-yl)oxy)-2-hydroxypropyl)-3,5-dimethyl-1H-pyrazol-4-yl)ethanone;1-(1-{3-[(6-bromonaphthalen-2-yl)oxy]-2-hydroxypropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one;1-(1-{3-[(6-bromonaphthalen-2-yl)oxy]-2-hydroxypropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone;CBKinase1_005443;CBKinase1_017843;MFCD04066474;STK138886;AKOS000604922;AKOS016316209;1-[1-[3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone;BRD-A13645540-001-01-9;F1757-0157;Row95594	416.073555	3.0031800000000013	both	mcescaf	pluskal_nencka_mce_5000_J16_id
SWODYYGVIJCFIE-UHFFFAOYSA-N	SWODYYGVIJCFIE	CN(C)c1nc(N2CCOCC2)ncc1NC(=O)c1ccco1	CN(C)c1nc(N2CCOCC2)ncc1NC(=O)c1ccco1	1796966-89-6	1796966-89-6;N-(4-(dimethylamino)-2-morpholinopyrimidin-5-yl)furan-2-carboxamide;N-[4-(dimethylamino)-2-(morpholin-4-yl)pyrimidin-5-yl]furan-2-carboxamide;F6438-2608;AKOS024561837;N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]furan-2-carboxamide;Row77090	317.148789	0.0279600000000004	missing	mcescaf	pluskal_nencka_mce_5000_J16_id
GGSAANBFYTYUOT-UHFFFAOYSA-N	GGSAANBFYTYUOT	CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1	CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1	1-[[4-[(3,4-dichlorophenyl)thio]-3-pyridinyl]sulfonyl]-3-propylurea	1-[[4-[(3,4-dichlorophenyl)thio]-3-pyridinyl]sulfonyl]-3-propylurea;4-[(3,4-dichlorophenyl)sulfanyl]-3-({[(propylamino)carbonyl]amino}sulfonyl)pyridine;SMR000162110;MLS000539686;CHEMBL1472183;CHEBI:112888;HMS2303H13;1-[4-(3,4-dichlorophenyl)sulfanylpyridin-3-yl]sulfonyl-3-propylurea;AJ-333/25006003;Q27193351;Row142211	418.993189	3.613470000000002	both	mcescaf	pluskal_nencka_mce_5000_J16_id
BDXIYZOVJXKMLX-UHFFFAOYSA-N	BDXIYZOVJXKMLX	CCOC(=O)c1c(C)c2c(nc(CN3CCN(C)CC3)[nH]c2=O)s1	CCOC(=O)c1c(C)c2c(nc(CN3CCN(C)CC3)[nH]c2=O)s1	ethyl 5-methyl-2-[(4-methyl-1-piperazinyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate	ethyl 5-methyl-2-[(4-methyl-1-piperazinyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate;AR-434/42807691;ethyl 5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;Row232901	350.141262	1.52446	positive	mcescaf	pluskal_nencka_mce_5000_J16_id
OPIFSICVWOWJMJ-AEOCFKNESA-N	OPIFSICVWOWJMJ	OCC1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)C(O)C(O)C1O	OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O	X-Gal	"X-Gal;7240-90-6;BCIG;5-Bromo-4-chloro-3-(beta-D-galactopyranosyloxy)indole;5-Bromo-4-chloro-3-indolyl-beta-D-galactoside;C14H15BrClNO6;5-Bromo-4-chloro-3-indolyl beta-galactoside;EINECS 230-640-8;5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside;CHEBI:75055;V595OG374W;5-Bromo-4-chloroindol-3-yl-beta-D-galactopyranoside;(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;.beta.-D-Galactopyranoside, 5-bromo-4-chloro-1H-indol-3-yl;5-Bromo-4-chloro-3-indolyl-beta-D-galactopyranoside;MFCD00005666;UNII-V595OG374W;Indoxyl-Gal;(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;BCIGBCIG;Maybridge4_000550;5-Bromo-4-chloro-3-indolyl beta-D-galactoside;X-GAL [MI];SCHEMBL98837;CHEMBL1242856;HMS1522I22;AMY41378;CCG-41656;HB4128;s6820;AKOS015919187;IDI1_031132;AC-24654;AS-11176;HY-15934;5-bromo-4-chloro-3-indolyl -d-galactoside;B-7150;M02699;5-Bromo-4-chloro-1H-indol-3-yl hexopyranoside #;5-Bromo-4-chloro-3-indolyl-.beta.-D-galactoside;A837518;Q238475;5-Bromo-4-chloro-3-indolyl ss-D-Galactopyranoside;5-Bromo-4-chloro-3-indolyl-ss-D-Galactopyranoside;5-Bromo-4-chloro-3-indoxyl-beta-D-galactopyranoside;5-bromo-4-chloroindol-3-yl beta-D-galactopyranoside;5-bromo-4-chloroindol-3-yl-|A-D-galactopyranoside;SR-01000631716-1;5-Bromo-4-chloro-1H-indol-3-yl -D-galactopyranoside;5-Bromo-4-chloro-3-indolyl beta -D-galactopyranoside;""5-Bromo-4-chloro-3-indolyl-beta-D-galactoside;X-GAL"";BRD-K37294861-001-01-7;5-Bromo-4-chloro-1H-indoll-3-yl-?-D-galactopyranoside;5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, 98%;5-BROMO-4-CHLORO-3-INDOYL-.BETA.-GALACTOPYRANOSIDE;beta-D-Galactopyranoside, 5-bromo-4-chloro-1H-indol-3-yl;5-BROMO-4-CHLORO-3-C-INDOLYL-.BETA.-D-GALACTOPYRANOSE;5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, >=98%;5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, tablet;5-BROMO-4-CHLOROINDOL-3-YL .BETA.-D-GALACTOPYRANOSIDE;5-BROMO-4-CHLOROINDOL-3-YL, .BETA.-D-GALACTOPYRANOSIDE;X-Gal, 5-Bromo-4-chloro-3-indolyl-beta-D-galactopyranoside;""X-Gal;5-Bromo-4-chloro-1H-indol-3-yl -D-galactoside-(1,5)"";5-BROMO-4-CHLORO-1H-INDOL-3-YL .BETA.-D-GALACTOPYRANOSIDE;GALACTOPYRANOSIDE, 5-BROMO-4-CHLOROINDOL-3-YL, .BETA.-D-;INDOLE, 5-BROMO-4-CHLORO-3-(.BETA.-D-GALACTOPYRANOSYLOXY)-;5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, >=98%, powder;5-Bromo-4-chloro-3-indolyl beta-D-galactopyranoside, Vetec(TM) reagent grade, >=98%;(2S,3R,4S,5R,6R)-2-((5-Bromo-4-chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol"	406.977127	-0.1283300000000002	negative	mcescaf	pluskal_nencka_mce_5000_J16_id
MDBLXCWYCWTZFQ-UHFFFAOYSA-N	MDBLXCWYCWTZFQ	COc1c(OC(C)=O)c(Br)cc(C=Nc2cc3c(cc2)[nH]c(=O)[nH]3)c1	COc1c(OC(C)=O)c(Br)cc(C=Nc2cc3c(cc2)[nH]c(=O)[nH]3)c1	2-bromo-6-methoxy-4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)imino]methyl}phenyl acetate	2-bromo-6-methoxy-4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)imino]methyl}phenyl acetate;STL376513;AKOS000446931;[2-bromo-6-methoxy-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]phenyl] acetate;AN-989/40821545;2-bromo-6-methoxy-4-{(E)-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)imino]methyl}phenyl acetate;Row191193	403.016768	2.41453	missing	mcescaf	pluskal_nencka_mce_5000_J16_id
MROBHQRELRYXKP-UHFFFAOYSA-N	MROBHQRELRYXKP	O=C(NCc1nccnc1-c1cscc1)OC1CCCC1	O=C(NCc1nccnc1-c1cscc1)OC1CCCC1	2326371-24-6	2326371-24-6;cyclopentyl N-{[3-(thiophen-3-yl)pyrazin-2-yl]methyl}carbamate;cyclopentyl ((3-(thiophen-3-yl)pyrazin-2-yl)methyl)carbamate;AKOS032759939;F6562-8930;cyclopentyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate;Row59801	303.104148	2.9391700000000016	positive	mcescaf	pluskal_nencka_mce_5000_J16_id
GRCXJNOPXSFZOU-UHFFFAOYSA-N	GRCXJNOPXSFZOU	CC(=NC1CCCCC1N=C(C)c1ccccc1O)c1ccccc1O	CC(=NC1CCCCC1N=C(C)c1ccccc1O)c1ccccc1O	SCHEMBL12013644	SCHEMBL12013644;Row218045	350.199428	3.6929600000000034	missing	mcescaf	pluskal_nencka_mce_5000_J17_id
YWGDOWXRIALTES-NRFANRHFSA-N	YWGDOWXRIALTES	O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1	O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1	Bepotastine	Bepotastine;125602-71-3;Betotastine;190786-43-7;(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid;Tau 284;(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid;HYD2U48IAS;4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid;1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-;4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;CHEBI:71204;1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-;(+)-4-(((S)-p-Chloro-alpha-2-pyridylbenzyl)oxy)-1-piperidinebutyric acid;4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-ium-1-yl]butanoate;(s)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid;4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid;Bepotastine [INN];UNII-HYD2U48IAS;Bepotastine [USAN:INN];bepotastina;bepotastinum;BEPOTASTINE [MI];Bepotastine (USAN/INN);(S)-4-(4-((4-Chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid;BEPOTASTINE [USAN];BEPOTASTINE [VANDF];BEPOTASTINE [MART.];SCHEMBL29459;BEPOTASTINE [WHO-DD];GTPL7466;CHEMBL1201758;DTXSID90904947;TQP0323;(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;CS-M1828;CS-M1895;HY-I0021;s5940;AKOS015913983;AM84655;NCGC00386356-02;NCGC00386356-05;AC-26366;AS-72863;D09705;D72208;AB01565803_02;EN300-6496553;J-519839;Q4890915;(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)-methoxy]piperidino]butanoic acid;(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]-butanoic acid;(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]butanoic acid;1-Piperidinebutanoic acid, 4-((4-chlorophenyl)-2-pyridinylmethoxy)-;1-Piperidinebutyric acid, (+)-4-(((S)-p-chloro-2-pyridylbenzyl)oxy)-;(+)-4-(((S)-P-CHLORO-.ALPHA.-2-PYRIDYLBENZYL)OXY)-1-PIPERIDINEBUTYRIC ACID;(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoicacid;(s)-4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-((S)-(4-CHLOROPHENYL)-2-PYRIDINYLMETHOXY)-1-PIPERIDINEBUTANOIC ACID	388.15537	4.060780000000003	both	mcescaf	pluskal_nencka_mce_5000_J17_id
GJDQGBOUKVYXGX-UHFFFAOYSA-N	GJDQGBOUKVYXGX	COc1ccc(-n2c3c(C(C)=CC(C)(C)O3)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1	COc1ccc(-n2c3c(C(C)=CC(C)(C)O3)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1	1,3-bis(4-methoxyphenyl)-5,7,7-trimethyl-2-thioxo-1,2,3,7-tetrahydro-4H-pyrano[2,3-d]pyrimidin-4-one	1,3-bis(4-methoxyphenyl)-5,7,7-trimethyl-2-thioxo-1,2,3,7-tetrahydro-4H-pyrano[2,3-d]pyrimidin-4-one;1,3-bis(4-methoxyphenyl)-5,7,7-trimethyl-2-sulfanylidenepyrano[2,3-d]pyrimidin-4-one;AP-960/41299745;Row223961	436.145678	4.027120000000004	positive	mcescaf	pluskal_nencka_mce_5000_J17_id
QEOIDOAEOWQALB-UHFFFAOYSA-N	QEOIDOAEOWQALB	O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3	O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3	887213-66-3	887213-66-3;N-(3,3-diphenylpropyl)-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-triene-6-sulfonamide;AKOS002057551;CCG-195993;F2584-0163;N-(3,3-diphenylpropyl)-2-oxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide;N-(3,3-Diphenylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide;N-(3,3-diphenylpropyl)-2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide;Row102292	446.166414	3.3149400000000018	both	mcescaf	pluskal_nencka_mce_5000_J17_id
ZZLDIQDMSVMAQS-UHFFFAOYSA-N	ZZLDIQDMSVMAQS	Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1	Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1	311765-62-5	311765-62-5;1-(3-(4-methylbenzoyl)imidazolidin-1-yl)-2-(pyrrolidin-1-yl)ethanone;1-[3-(4-methylbenzoyl)imidazolidin-1-yl]-2-pyrrolidin-1-ylethanone;1-[3-(4-methylbenzoyl)imidazolidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one;MLS000071035;1-(3-(4-methylbenzoyl)imidazolidin-1-yl)-2-(pyrrolidin-1-yl)ethan-1-one;CBMicro_007922;ChemDiv1_025483;CHEMBL1531355;HMS659G07;1-(4-methylbenzoyl)-3-(1-pyrrolidinylacetyl)imidazolidine;HMS2156H13;HMS3313E20;SMSF0009432;STK035648;1-[3-(4-Methyl-benzoyl)-imidazolidin-1-yl]-2-pyrrolidin-1-yl-ethanone;AKOS000491739;SMR000012460;BIM-0007771.P001;EU-0084764;AG-205/10363011;SR-01000515883;SR-01000515883-1;F1443-1491;1-{3-[(4-methylphenyl)carbonyl]imidazolidin-1-yl}-2-(pyrrolidin-1-yl)ethanone;Row115138	301.179027	1.2232999999999998	positive	mcescaf	pluskal_nencka_mce_5000_J17_id
CSGVPYSLAIVFGQ-UHFFFAOYSA-N	CSGVPYSLAIVFGQ	CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1	CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1	2415464-16-1	2415464-16-1;2-(cyclopentylsulfanyl)-N-methyl-N-[1-(pyridin-2-yl)azetidin-3-yl]acetamide;AKOS039977961;2-Cyclopentylsulfanyl-N-methyl-N-(1-pyridin-2-ylazetidin-3-yl)acetamide;Row59421	305.156183	2.02379	positive	mcescaf	pluskal_nencka_mce_5000_J17_id
PPXBKZBONGWSOB-UHFFFAOYSA-N	PPXBKZBONGWSOB	CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1	CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1	N-{4-[(2-ethoxybenzyl)amino]-2-methoxyphenyl}-2-furamide	N-{4-[(2-ethoxybenzyl)amino]-2-methoxyphenyl}-2-furamide;STK283881;AKOS001480040;N-[4-[(2-ethoxyphenyl)methylamino]-2-methoxyphenyl]furan-2-carboxamide;AN-465/43369684;N-{4-[(2-ethoxybenzyl)amino]-2-methoxyphenyl}furan-2-carboxamide;Row181023	366.157957	2.755840000000001	positive	mcescaf	pluskal_nencka_mce_5000_J17_id
BYJGRLQROHJYJK-UHFFFAOYSA-N	BYJGRLQROHJYJK	CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2nccnc2)C1	CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2nccnc2)C1	2380183-39-9	2380183-39-9;3-(Difluoromethyl)-N,1-dimethyl-N-(1-pyrazin-2-ylazetidin-3-yl)pyrazole-4-carboxamide;3-(difluoromethyl)-N,1-dimethyl-N-[1-(pyrazin-2-yl)azetidin-3-yl]-1H-pyrazole-4-carboxamide;AKOS039981813;Row59486	322.135366	0.6184699999999999	both	mcescaf	pluskal_nencka_mce_5000_J17_id
HBPKLIXSVLYGIO-UHFFFAOYSA-N	HBPKLIXSVLYGIO	CC1CCN(S(=O)(=O)c2c3cccc(S(=O)(=O)N4CCC(C)CC4)c3ccc2)CC1	CC1CCN(S(=O)(=O)c2c3cccc(S(=O)(=O)N4CCC(C)CC4)c3ccc2)CC1	4-methyl-1-({5-[(4-methyl-1-piperidinyl)sulfonyl]-1-naphthyl}sulfonyl)piperidine	4-methyl-1-({5-[(4-methyl-1-piperidinyl)sulfonyl]-1-naphthyl}sulfonyl)piperidine;Oprea1_522791;Oprea1_567527;AKOS000595704;CCG-104786;AP-263/40209290;SR-01000407617;SR-01000407617-1;Z992054034;Row211319	450.164699	3.036560000000001	missing	mcescaf	pluskal_nencka_mce_5000_J18_id
DMXBTASQAORIBV-UHFFFAOYSA-N	DMXBTASQAORIBV	CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C	CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C	N2-[2-(1H-INDOL-3-YL)ETHYL]-5,6-DIMETHYL-N6-(3-METHYLBUTYL)-4-OXO-4H,5H,6H,7H-PYRAZOLO[1,5-A]PYRAZINE-2,6-DICARBOXAMIDE	N2-[2-(1H-INDOL-3-YL)ETHYL]-5,6-DIMETHYL-N6-(3-METHYLBUTYL)-4-OXO-4H,5H,6H,7H-PYRAZOLO[1,5-A]PYRAZINE-2,6-DICARBOXAMIDE;SCHEMBL14624488;AKOS001551740;AKOS021817401;NCGC00679497-01	464.253589	1.750950000000001	both	mcescaf	pluskal_nencka_mce_5000_J18_id
FWCKQSBUHBTDES-UHFFFAOYSA-N	FWCKQSBUHBTDES	CCOc1ncnc(C(=O)Nc2nc3c(C)cccc3s2)c1	CCOc1ncnc(C(=O)Nc2nc3c(C)cccc3s2)c1	6-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide	6-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide;2034634-49-4;6-ethoxy-N-(4-methylbenzo[d]thiazol-2-yl)pyrimidine-4-carboxamide;AKOS025321382;F6494-0923;Row72330	314.083747	1.66486	positive	mcescaf	pluskal_nencka_mce_5000_J18_id
HEMIRVZIFXGVGL-UHFFFAOYSA-N	HEMIRVZIFXGVGL	Cc1c(C(=O)N2CCN(c3ccccn3)CC2)c2c(N3CCOCC3)ncnc2o1	Cc1c(C(=O)N2CCN(c3ccccn3)CC2)c2c(N3CCOCC3)ncnc2o1	4-{6-METHYL-5-[4-(PYRIDIN-2-YL)PIPERAZINE-1-CARBONYL]FURO[2,3-D]PYRIMIDIN-4-YL}MORPHOLINE	4-{6-METHYL-5-[4-(PYRIDIN-2-YL)PIPERAZINE-1-CARBONYL]FURO[2,3-D]PYRIMIDIN-4-YL}MORPHOLINE;AKOS001557866;CCG-173133	408.190989	0.4261600000000012	positive	mcescaf	pluskal_nencka_mce_5000_J18_id
KUUDCXGUWLYZPK-UHFFFAOYSA-N	KUUDCXGUWLYZPK	CC(C)NC(=O)NS(=O)(=O)c1c(NC2CC3CCC2C3)ccnc1	CC(C)NC(=O)NS(=O)(=O)c1c(NC2CC3CCC2C3)ccnc1	CHEMBL1348293	CHEMBL1348293;4-(bicyclo[2.2.1]hept-2-ylamino)-3-({[(isopropylamino)carbonyl]amino}sulfonyl)pyridine;SMR000113476;MLS000549579;DTXSID001122635;HMS2297H11;BDBM50340968;AJ-333/15478091;1-[4-(2-bicyclo[2.2.1]heptanylamino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea;4-(Bicyclo[2.2.1]hept-2-ylamino)-N-[[(1-methylethyl)amino]carbonyl]-3-pyridinesulfonamide;4-(bicyclo[2.2.1]heptan-2-ylamino)-N-(isopropylcarbamoyl)pyridine-3-sulfonamide;72810-68-5;Row142197	352.156912	1.5897799999999993	both	mcescaf	pluskal_nencka_mce_5000_J18_id
ANMQXNSSIWREOG-UHFFFAOYSA-N	ANMQXNSSIWREOG	Nc1c2nc(SCCO)nc-2n(Cc2ccccc2)cn1	Nc1c2nc(SCCO)nc-2n(Cc2ccccc2)cn1	Row232786	Row232786	301.099731	0.5694499999999993	both	mcescaf	pluskal_nencka_mce_5000_J18_id
NXRRDYDXPIJLFE-UHFFFAOYSA-N	NXRRDYDXPIJLFE	Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1	Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1	2-{[3-bromo-1-(4-methylbenzyl)-1H-1,2,4-triazol-5-yl]sulfanyl}aniline	2-{[3-bromo-1-(4-methylbenzyl)-1H-1,2,4-triazol-5-yl]sulfanyl}aniline;2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]aniline;919970-77-7;STK357381;AKOS002145752;CCG-201452;AP-853/43405405;2-{[3-bromo-1-(4-methylbenzyl)-1H-1,2,4-triazol-5-yl]sulfanyl}phenylamine;Row222385	374.02008	3.4246700000000008	positive	mcescaf	pluskal_nencka_mce_5000_J18_id
VRTJIEFIDQVECI-UHFFFAOYSA-N	VRTJIEFIDQVECI	Cc1nc(NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)n[nH]1	Cc1nc(NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)n[nH]1	STK512660	STK512660;AKOS001480509;AN-465/43411395;N-{[5-(3,5-dichlorophenyl)-2-furyl]methyl}-3-methyl-1H-1,2,4-triazol-5-amine;N-{[5-(3,5-dichlorophenyl)furan-2-yl]methyl}-3-methyl-1H-1,2,4-triazol-5-amine;Row181860	322.038816	3.421970000000001	negative	mcescaf	pluskal_nencka_mce_5000_J19_id
ZNTAMLNNPDZFSI-UHFFFAOYSA-N	ZNTAMLNNPDZFSI	COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1	COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1	Oprea1_126842	"Oprea1_126842;Oprea1_629024;methyl 4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzoate;STL489256;AKOS024300772;Z55680227;1052412-65-3;Row80751;methyl 4-(3-(2,6-dimethylmorpholino)-2-hydroxypropoxy)benzoate hydrochloride;AKOS026679191;VU0043049-2;SR-01000261224;SR-01000261224-1;F1246-0062;""methyl 4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzoate;hydrochloride"""	323.173273	0.8049799999999998	positive	mcescaf	pluskal_nencka_mce_5000_J19_id
SMPFOWSKVGRTPY-UHFFFAOYSA-N	SMPFOWSKVGRTPY	CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1	CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1	AP-501/43472491	AP-501/43472491;1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(1-naphthylmethyl)-1H-1,2,4-triazole-3-carboxamide;Row220510	408.139782	3.1038400000000017	both	mcescaf	pluskal_nencka_mce_5000_J19_id
KLEWRDJYEOFKRP-UHFFFAOYSA-N	KLEWRDJYEOFKRP	CCc1ccccc1NC(=O)CC(NCC1CCCO1)C(=O)O	CCc1ccccc1NC(=O)CC(NCC1CCCO1)C(=O)O	4-(2-ethylanilino)-4-oxo-2-(oxolan-2-ylmethylamino)butanoic acid	4-(2-ethylanilino)-4-oxo-2-(oxolan-2-ylmethylamino)butanoic acid;1031804-14-4;4-((2-ethylphenyl)amino)-4-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)butanoic acid;IFLab1_005104;HMS1426H22;AKOS002229380;AKOS016300202;F1278-0113;Row69600	320.173607	1.3640800000000002	both	mcescaf	pluskal_nencka_mce_5000_J19_id
GOPFABLRKZUUPY-UHFFFAOYSA-N	GOPFABLRKZUUPY	Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1	Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1	4-(2-fluorophenyl)-5-(1-phenyl-1H-tetraazol-5-yl)-2-pyridin-3-ylpyrimidine	4-(2-fluorophenyl)-5-(1-phenyl-1H-tetraazol-5-yl)-2-pyridin-3-ylpyrimidine;4-(2-fluorophenyl)-5-(1-phenyltetrazol-5-yl)-2-pyridin-3-ylpyrimidine;AKOS024381133;AG-401/41476997;Row119949	395.129472	2.65733	positive	mcescaf	pluskal_nencka_mce_5000_J19_id
UTKOFZPECRJROI-UHFFFAOYSA-N	UTKOFZPECRJROI	Cc1c(Cl)ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)c1	Cc1c(Cl)ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)c1	2034388-42-4	2034388-42-4;N-(4-chloro-3-methylphenyl)-2-(3-cyclopropyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide;N-(4-chloro-3-methylphenyl)-2-(3-cyclopropyl-6-oxopyridazin-1(6H)-yl)acetamide;AKOS032468768;F6564-3376;N-(4-chloro-3-methylphenyl)-2-(3-cyclopropyl-6-oxopyridazin-1-yl)acetamide;Row59521	317.093104	3.1310800000000016	both	mcescaf	pluskal_nencka_mce_5000_J19_id
BKPSKJNGIIQQHD-UHFFFAOYSA-N	BKPSKJNGIIQQHD	COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1	COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1	methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(2-thienyl)-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate	methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(2-thienyl)-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate;methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(thiophen-2-yl)-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate;STK775179;AKOS001707582;AKOS016350180;methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-thiophen-2-yl-4H-pyrano[3,2-b]pyran-3-carboxylate;AM-807/43276051;SR-01000161498;SR-01000161498-1;METHYL 2-AMINO-6-(HYDROXYMETHYL)-8-OXO-4-(THIOPHEN-2-YL)-4H,8H-PYRANO[3,2-B]PYRAN-3-CARBOXYLATE;Row164666	335.046358	1.3345500000000003	both	mcescaf	pluskal_nencka_mce_5000_J19_id
MAYOXHMVGKFVQS-UHFFFAOYSA-N	MAYOXHMVGKFVQS	O=C(NCc1cc(N2CCCC2=O)ncc1)OCc1cnccc1	O=C(NCc1cc(N2CCCC2=O)ncc1)OCc1cnccc1	2034339-78-9	2034339-78-9;pyridin-3-ylmethyl ((2-(2-oxopyrrolidin-1-yl)pyridin-4-yl)methyl)carbamate;(pyridin-3-yl)methyl N-{[2-(2-oxopyrrolidin-1-yl)pyridin-4-yl]methyl}carbamate;AKOS032468397;F6562-2633;pyridin-3-ylmethyl N-[[2-(2-oxopyrrolidin-1-yl)pyridin-4-yl]methyl]carbamate;Row61196	326.13789	1.5397699999999996	positive	mcescaf	pluskal_nencka_mce_5000_J19_id
UOXSVOSPAWRHHP-UHFFFAOYSA-N	UOXSVOSPAWRHHP	CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N	CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N	2-[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide	2-[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide;STK139873;AKOS002354928;2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide;AN-698/41886192;SR-01000266555;SR-01000266555-1;Row188776	345.021786	2.04857	positive	mcescaf	pluskal_nencka_mce_5000_J20_id
YJHJSUUIJRFTIN-UHFFFAOYSA-N	YJHJSUUIJRFTIN	O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1	O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1	4-(3,5-Dioxomorpholin-4-yl)-N-phenylpiperidine-1-carboxamide	4-(3,5-Dioxomorpholin-4-yl)-N-phenylpiperidine-1-carboxamide;2320885-11-6;AKOS040704343;Row61197	317.137556	0.6876899999999999	positive	mcescaf	pluskal_nencka_mce_5000_J20_id
ACRHBAYQBXXRTO-UHFFFAOYSA-N	ACRHBAYQBXXRTO	COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1	COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1	Ivabradine, (+/-)-	Ivabradine, (+/-)-;Ivabradine (+/-)-form [MI];UNII-C8ADC441ME;C8ADC441ME;S-15544;148870-59-1;2H-3-Benzazepin-2-one, 3-(3-(((3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-;3-(3-{[(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl](methyl)amino}propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one;(+/-)-ivabradine;SCHEMBL333200;DTXSID40861394;STL504713;AKOS037487917;SB12484;FT-0697755;Q27275319;Row232471	468.262422	1.2415200000000024	positive	mcescaf	pluskal_nencka_mce_5000_J20_id
YJJDQWDUPYFJSJ-UHFFFAOYSA-N	YJJDQWDUPYFJSJ	O=C(NC1CCC12CCOCC2)c1cc(Oc2ccc(F)cc2)ccc1	O=C(NC1CCC12CCOCC2)c1cc(Oc2ccc(F)cc2)ccc1	2310121-63-0	2310121-63-0;3-(4-fluorophenoxy)-N-(7-oxaspiro[3.5]nonan-1-yl)benzamide;3-(4-fluorophenoxy)-N-{7-oxaspiro[3.5]nonan-1-yl}benzamide;3-(4-fluorophenoxy)-N-(7-oxaspiro[3.5]nonan-3-yl)benzamide;AKOS032759291;F6562-7611;Row75267	355.158372	3.3274700000000017	both	mcescaf	pluskal_nencka_mce_5000_J20_id
MMDUHSZTVVDQOK-UHFFFAOYSA-N	MMDUHSZTVVDQOK	Cc1nn(C)c(-c2nnc(NC(=O)Cc3cc(C)c(C)cc3)o2)c1	Cc1nn(C)c(-c2nnc(NC(=O)Cc3cc(C)c(C)cc3)o2)c1	1170299-76-9	1170299-76-9;N-(5-(1,3-dimethyl-1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl)-2-(3,4-dimethylphenyl)acetamide;N-[5-(1,3-dimethyl-1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide;AKOS024495103;F5074-0189;2-(3,4-dimethylphenyl)-N-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]acetamide;Row76792	325.153875	1.5970899999999997	both	mcescaf	pluskal_nencka_mce_5000_J20_id
JWUZLUSFWZEVHY-UHFFFAOYSA-N	JWUZLUSFWZEVHY	Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2cccs2)c1=O	Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2cccs2)c1=O	1206995-86-9	1206995-86-9;N-(1-methyl-2-oxo-5-(pyrrolidine-1-carbonyl)-1,2-dihydropyridin-3-yl)thiophene-2-carboxamide;N-[1-methyl-2-oxo-5-(pyrrolidine-1-carbonyl)-1,2-dihydropyridin-3-yl]thiophene-2-carboxamide;AKOS024476475;VU0506020-1;F2947-0639;N-[1-methyl-2-oxo-5-(pyrrolidine-1-carbonyl)pyridin-3-yl]thiophene-2-carboxamide;Row82507	331.099062	2.3449600000000004	positive	mcescaf	pluskal_nencka_mce_5000_J20_id
VXWQXFRZQOJUIM-UHFFFAOYSA-N	VXWQXFRZQOJUIM	CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1	CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1	1169965-87-0	1169965-87-0;4-(N-cyclohexyl-N-ethylsulfamoyl)-N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)benzamide;4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]benzamide;AKOS024496227;F5087-0330;4-[cyclohexyl(ethyl)sulfamoyl]-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)benzamide;Row89710	432.219512	3.769980000000003	both	mcescaf	pluskal_nencka_mce_5000_J20_id
CEECXINAAYAKSK-UHFFFAOYSA-N	CEECXINAAYAKSK	CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O	CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O	STL494091	STL494091;AKOS037486252;N-(1-hydroxy-3-methylpentan-2-yl)-2-(6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)acetamide;Row194560	343.16444	0.8246599999999996	both	mcescaf	pluskal_nencka_mce_5000_J20_id
QEJGLLHFXRQCGD-UHFFFAOYSA-N	QEJGLLHFXRQCGD	CCn1c(SCc2cnccc2)nnc1-c1c[nH]c2ccccc12	CCn1c(SCc2cnccc2)nnc1-c1c[nH]c2ccccc12	852144-25-3	852144-25-3;3-(4-ethyl-5-((pyridin-3-ylmethyl)thio)-4H-1,2,4-triazol-3-yl)-1H-indole;3-(4-ethyl-5-{[(pyridin-3-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1H-indole;ZINC04061611;MLS000102170;CHEMBL1709935;HMS2245O05;AKOS024592262;SMR000017295;SR-01000131539;SR-01000131539-1;BRD-K54908145-001-06-7;F0653-0231;3-[4-ethyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole;Row81918	335.120467	3.162440000000001	both	mcescaf	pluskal_nencka_mce_5000_J21_id
RGTWYRKKBWDICL-UHFFFAOYSA-N	RGTWYRKKBWDICL	Cc1cc(C)c2c(n1)oc1c2ncnc1N1CCN(Cc2ccc(Cl)cc2)CC1	Cc1cc(C)c2c(n1)oc1c2ncnc1N1CCN(Cc2ccc(Cl)cc2)CC1	4-[4-(4-chlorobenzyl)-1-piperazinyl]-7,9-dimethylpyrido[3',2':4,5]furo[3,2-d]pyrimidine	4-[4-(4-chlorobenzyl)-1-piperazinyl]-7,9-dimethylpyrido[3',2':4,5]furo[3,2-d]pyrimidine;921152-99-0;6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;STK624740;AKOS005557569;4-[4-(4-chlorobenzyl)piperazin-1-yl]-7,9-dimethylpyrido[3',2':4,5]furo[3,2-d]pyrimidine;Row192443	407.151288	2.961860000000001	positive	mcescaf	pluskal_nencka_mce_5000_J21_id
ALYMQFTWNCGXEH-UHFFFAOYSA-N	ALYMQFTWNCGXEH	Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O	Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O	2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(5-neopentyl-1,3,4-thiadiazol-2-yl)acetamide	2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(5-neopentyl-1,3,4-thiadiazol-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]acetamide;CCG-23388;STK072402;AKOS000654161;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]acetamide;AJ-292/41695296;2-(1,3-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-7-YL)-N-[5-(2,2-DIMETHYLPROPYL)-1,3,4-THIADIAZOL-2-YL]ACETAMIDE;Row141514	391.142659	1.4485399999999993	both	mcescaf	pluskal_nencka_mce_5000_J21_id
GZLZRZLOLFEFII-UHFFFAOYSA-N	GZLZRZLOLFEFII	COc1ccc(OCC(=O)N2CCc3c2ccc(S(=O)(=O)NC2CCCC2)c3)cc1	COc1ccc(OCC(=O)N2CCc3c2ccc(S(=O)(=O)NC2CCCC2)c3)cc1	919019-93-5	919019-93-5;N-cyclopentyl-1-[2-(4-methoxyphenoxy)acetyl]-2,3-dihydro-1H-indole-5-sulfonamide;1-{5-[(cyclopentylamino)sulfonyl]indolinyl}-2-(4-methoxyphenoxy)ethan-1-one;AKOS000714597;VU0608189-1;F3266-0549;N-cyclopentyl-1-(2-(4-methoxyphenoxy)acetyl)indoline-5-sulfonamide;N-cyclopentyl-1-[2-(4-methoxyphenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide;Row89305	430.156243	1.4160499999999998	positive	mcescaf	pluskal_nencka_mce_5000_J21_id
HAYXZDYOGCGHIW-UHFFFAOYSA-N	HAYXZDYOGCGHIW	NC(=O)c1nsc2c1ncn(CC(=O)NC1CCCC1)c2=O	NC(=O)c1nsc2c1ncn(CC(=O)NC1CCCC1)c2=O	6-[(CYCLOPENTYLCARBAMOYL)METHYL]-7-OXO-6H,7H-[1,2]THIAZOLO[4,5-D]PYRIMIDINE-3-CARBOXAMIDE	6-[(CYCLOPENTYLCARBAMOYL)METHYL]-7-OXO-6H,7H-[1,2]THIAZOLO[4,5-D]PYRIMIDINE-3-CARBOXAMIDE;HMS3561L18;AKOS021944978	321.08956	0.4274599999999997	both	mcescaf	pluskal_nencka_mce_5000_J21_id
WZWPZEVBTVWBPU-UHFFFAOYSA-N	WZWPZEVBTVWBPU	CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1c2nccnc2ccc1	CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1c2nccnc2ccc1	923139-89-3	923139-89-3;N-(2-(1-acetyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide;N-[2-(2-acetyl-3-quinoxalin-5-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide;N-{2-[1-acetyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide;AKOS024482084;VU0609449-1;F3300-0053;Row91651	409.12086	1.78045	both	mcescaf	pluskal_nencka_mce_5000_J21_id
XZHOKSHONLVGJP-UHFFFAOYSA-N	XZHOKSHONLVGJP	CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1	CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1	N-(3-ETHYLPHENYL)-2-[5-(PYRAZIN-2-YL)-1,3,4-OXADIAZOL-2-YL]ACETAMIDE	N-(3-ETHYLPHENYL)-2-[5-(PYRAZIN-2-YL)-1,3,4-OXADIAZOL-2-YL]ACETAMIDE;AKOS021805548	309.122575	1.4001499999999998	both	mcescaf	pluskal_nencka_mce_5000_J21_id
XEHBZZBZPOKUOM-UHFFFAOYSA-N	XEHBZZBZPOKUOM	O=C(NC(Cc1ccccc1)c1nnc(N2CCCCCC2)o1)C1CC1	O=C(NC(Cc1ccccc1)c1nnc(N2CCCCCC2)o1)C1CC1	AKOS021963537	AKOS021963537;N-[1-(5-azepan-1-yl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]cyclopropanecarboxamide;N-{1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl}cyclopropanecarboxamide	354.205576	2.7699700000000007	positive	mcescaf	pluskal_nencka_mce_5000_J21_id
MPULTRANVNAACO-UHFFFAOYSA-N	MPULTRANVNAACO	CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1	CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1	N-[2-(butylcarbamoyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide	N-[2-(butylcarbamoyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide;STK348419;AKOS003405922;N-{2-[(butylamino)carbonyl]phenyl}-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide	387.252192	3.004380000000001	both	mcescaf	pluskal_nencka_mce_5000_J22_id
ZWYZHXSYKRVJJD-UHFFFAOYSA-N	ZWYZHXSYKRVJJD	Cn1cnnc1NC(=O)CSc1c(N2CCCCC2)c(Cl)ccc1	Cn1cnnc1NC(=O)CSc1c(N2CCCCC2)c(Cl)ccc1	2-{[3-chloro-2-(1-piperidinyl)phenyl]sulfanyl}-N-(4-methyl-4H-1,2,4-triazol-3-yl)acetamide	2-{[3-chloro-2-(1-piperidinyl)phenyl]sulfanyl}-N-(4-methyl-4H-1,2,4-triazol-3-yl)acetamide;STK273782;AKOS003379052;AP-853/43386859;2-(3-chloro-2-piperidin-1-ylphenyl)sulfanyl-N-(4-methyl-1,2,4-triazol-3-yl)acetamide;2-{[3-chloro-2-(piperidin-1-yl)phenyl]sulfanyl}-N-(4-methyl-4H-1,2,4-triazol-3-yl)acetamide;Row222269	365.107709	2.3203700000000005	positive	mcescaf	pluskal_nencka_mce_5000_J22_id
UXNLLMDYKVDZFN-UHFFFAOYSA-N	UXNLLMDYKVDZFN	O=C(NCCCCCNC(=O)c1ccccn1)c1ccccn1	O=C(NCCCCCNC(=O)c1ccccn1)c1ccccn1	N,N'-pentane-1,5-diyldipyridine-2-carboxamide	N,N'-pentane-1,5-diyldipyridine-2-carboxamide;MLS000764845;CHEMBL1900233;HMS2671J05;N-[5-(pyridine-2-carbonylamino)pentyl]pyridine-2-carboxamide;STK321228;AKOS000650268;SMR000290450;AO-365/41546360;SR-01000326677;SR-01000326677-1;N-{5-[(2-pyridinylcarbonyl)amino]pentyl}-2-pyridinecarboxamide;Row198867	312.158626	1.6972799999999997	positive	mcescaf	pluskal_nencka_mce_5000_J22_id
ACYIDOUODAIODC-UHFFFAOYSA-N	ACYIDOUODAIODC	COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4c(ccc(Cl)c4)[nH]3)CC2)no1	COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4c(ccc(Cl)c4)[nH]3)CC2)no1	5-CHLORO-2-{4-[5-(2-METHOXYPHENYL)-1,2,4-OXADIAZOL-3-YL]PIPERIDINE-1-CARBONYL}-1H-INDOLE	5-CHLORO-2-{4-[5-(2-METHOXYPHENYL)-1,2,4-OXADIAZOL-3-YL]PIPERIDINE-1-CARBONYL}-1H-INDOLE;AKOS021854499	436.130218	3.5194300000000016	both	mcescaf	pluskal_nencka_mce_5000_J22_id
UUBMUPVKWWLFCU-UHFFFAOYSA-N	UUBMUPVKWWLFCU	Cc1cc(C)c(C(=O)Cn2cccc(-c3nc(C4CC4)no3)c2=O)cc1C	Cc1cc(C)c(C(=O)Cn2cccc(-c3nc(C4CC4)no3)c2=O)cc1C	1396684-29-9	1396684-29-9;3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(2-oxo-2-(2,4,5-trimethylphenyl)ethyl)pyridin-2(1H)-one;3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,2-dihydropyridin-2-one;AKOS024545069;VU0541598-1;F6252-3945;3-(3-CYCLOPROPYL-1,2,4-OXADIAZOL-5-YL)-1-[2-OXO-2-(2,4,5-TRIMETHYLPHENYL)ETHYL]PYRIDIN-2-ONE;Row82827	363.158292	3.830180000000003	positive	mcescaf	pluskal_nencka_mce_5000_J22_id
QXCCBJPPXJDBSR-UHFFFAOYSA-N	QXCCBJPPXJDBSR	O=C(O)c1cc(Nc2c3oc4ccccc4c3ncn2)ccc1	O=C(O)c1cc(Nc2c3oc4ccccc4c3ncn2)ccc1	3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)benzoic acid	"3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)benzoic acid;STK577108;AKOS000642206;1170018-37-7;Row99999;3-(benzofuro[3,2-d]pyrimidin-4-ylamino)benzoic acid hydrochloride;3-({8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-6-yl}amino)benzoic acid hydrochloride;AKOS024386995;VU0608497-1;F3277-0634;""3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)benzoic acid;hydrochloride"""	305.080041	2.14503	both	mcescaf	pluskal_nencka_mce_5000_J22_id
GAYLZFLPWHXCEC-UHFFFAOYSA-N	GAYLZFLPWHXCEC	O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1	O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1	2034538-37-7	2034538-37-7;2-(2-chloro-6-fluorophenyl)-N-(4-(thiophen-2-yl)tetrahydro-2H-pyran-4-yl)acetamide;2-(2-chloro-6-fluorophenyl)-N-(4-thiophen-2-yloxan-4-yl)acetamide;2-(2-chloro-6-fluorophenyl)-N-[4-(thiophen-2-yl)oxan-4-yl]acetamide;CHEMBL4930606;AKOS026687217;F6204-2706;Row78947	353.065256	3.7957800000000015	positive	mcescaf	pluskal_nencka_mce_5000_J22_id
UQTIXWJFUYADBF-UHFFFAOYSA-N	UQTIXWJFUYADBF	COc1cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc(OC)c1	COc1cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc(OC)c1	1-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine	1-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine;1-(3,5-dimethoxyphenyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine;900294-88-4;STK574159;AKOS005498866;AO-022/43454305;Row193231	450.180424	1.5660799999999993	both	mcescaf	pluskal_nencka_mce_5000_J22_id
RHODFQKVDZKDDB-UHFFFAOYSA-N	RHODFQKVDZKDDB	CCOc1c(OCC)cc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1	CCOc1c(OCC)cc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1	5-[(3,4-DIETHOXYPHENYL)METHYL]-3-[3-(1-METHYL-1H-PYRAZOL-5-YL)PHENYL]-1,2,4-OXADIAZOLE	5-[(3,4-DIETHOXYPHENYL)METHYL]-3-[3-(1-METHYL-1H-PYRAZOL-5-YL)PHENYL]-1,2,4-OXADIAZOLE;AKOS021865837	404.184841	2.731020000000001	positive	mcescaf	pluskal_nencka_mce_5000_K3_id
JUXFLRKJUNHPHZ-UHFFFAOYSA-N	JUXFLRKJUNHPHZ	Cc1nc(C)c(F)c(N2CCN(Cc3cc(=O)n(C)cc3)CC2)n1	Cc1nc(C)c(F)c(N2CCN(Cc3cc(=O)n(C)cc3)CC2)n1	4-{[4-(5-fluoro-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1-methyl-1,2-dihydropyridin-2-one	4-{[4-(5-fluoro-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1-methyl-1,2-dihydropyridin-2-one;2640943-38-8;AKOS040731194;F6792-3944;Row61106	331.180839	1.6085900000000002	positive	mcescaf	pluskal_nencka_mce_5000_K3_id
HGWHCIKCOXECHW-UHFFFAOYSA-N	HGWHCIKCOXECHW	Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12	Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12	5-[azepan-1-yl(5-bromothiophen-2-yl)methyl][1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol	5-[azepan-1-yl(5-bromothiophen-2-yl)methyl][1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol;STL423745;AKOS025258765;AO-022/43513793;5-(azepan-1-yl(5-bromothiophen-2-yl)methyl)thiazolo[3,2-b][1,2,4]triazol-6-ol;5-[1-azepanyl(5-bromo-2-thienyl)methyl][1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol;5-[azepan-1-yl-(5-bromothiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol;Row194550	412.002715	3.499760000000002	both	mcescaf	pluskal_nencka_mce_5000_K3_id
MQOZYYCIPAEBPT-UHFFFAOYSA-N	MQOZYYCIPAEBPT	CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1	CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1	1049444-94-1	1049444-94-1;N-(2-(1-methyl-1H-pyrrol-2-yl)-2-(4-methylpiperazin-1-yl)ethyl)-3-(trifluoromethyl)benzamide;N-[2-(1-methyl-1H-pyrrol-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;F5260-0568;AKOS024503813;N-[2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-3-(trifluoromethyl)benzamide;Row83846	394.198046	2.5982700000000003	both	mcescaf	pluskal_nencka_mce_5000_K3_id
OPXFNRUFTIJJDJ-UHFFFAOYSA-N	OPXFNRUFTIJJDJ	COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1	COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1	2034342-74-8	2034342-74-8;(3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl)(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)methanone;4-{4-[3-(3-methoxyphenyl)-1-methyl-1H-pyrazole-5-carbonyl]piperazin-1-yl}-6-(trifluoromethyl)pyrimidine;AKOS025325918;F6523-0341;[5-(3-methoxyphenyl)-2-methylpyrazol-3-yl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;Row74256	446.167809	1.5344400000000002	both	mcescaf	pluskal_nencka_mce_5000_K3_id
BDHBRWNTQKFXIG-UHFFFAOYSA-N	BDHBRWNTQKFXIG	CCn1cnnc1C1CCN(C(=O)c2ccnn2CC)CC1	CCn1cnnc1C1CCN(C(=O)c2ccnn2CC)CC1	1-(1-ETHYL-1H-PYRAZOLE-5-CARBONYL)-4-(4-ETHYL-4H-1,2,4-TRIAZOL-3-YL)PIPERIDINE	1-(1-ETHYL-1H-PYRAZOLE-5-CARBONYL)-4-(4-ETHYL-4H-1,2,4-TRIAZOL-3-YL)PIPERIDINE;AKOS024453176	302.185509	1.4247799999999995	positive	mcescaf	pluskal_nencka_mce_5000_K3_id
ZJNDALLZZKRJFF-UHFFFAOYSA-N	ZJNDALLZZKRJFF	CCn1cc(N2CCCC(NC(=O)OC(C)(C)C)C2)c(=O)n(CC)c1=O	CCn1cc(N2CCCC(NC(=O)OC(C)(C)C)C2)c(=O)n(CC)c1=O	AKOS040694400	AKOS040694400;F1917-5682;Row71064	366.226705	2.9624700000000006	positive	mcescaf	pluskal_nencka_mce_5000_K3_id
LMENBVVMKGABTP-UHFFFAOYSA-N	LMENBVVMKGABTP	COc1cc(S(=O)(=O)Nc2nc3ccccc3s2)c(OC)cc1	COc1cc(S(=O)(=O)Nc2nc3ccccc3s2)c(OC)cc1	AKOS003829954	AKOS003829954;AP-263/43465821;Z45653481;N-(1,3-benzothiazol-2-yl)-2,5-dimethoxybenzenesulfonamide;Row216291	350.039499	1.2724399999999998	both	mcescaf	pluskal_nencka_mce_5000_K3_id
AWMAPWKDDJHJHH-UHFFFAOYSA-N	AWMAPWKDDJHJHH	Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F	Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F	2-chloro-N-cyclopropyl-4-fluoro-5-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]benzamide	2-chloro-N-cyclopropyl-4-fluoro-5-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]benzamide;2640892-50-6;AKOS040694278;F1913-4909;Row66463	361.060503	3.301160000000002	both	mcescaf	pluskal_nencka_mce_5000_K4_id
GMOPCRIOXZGXTA-XNMKTSCDSA-N	GMOPCRIOXZGXTA	Cc1ccc(S(=O)(=O)NN=C2CC(=NNS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1	Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1	4-methyl-N'-(3-{[(4-methylphenyl)sulfonyl]hydrazono}-2,3-dihydro-1H-inden-1-ylidene)benzenesulfonohydrazide	4-methyl-N'-(3-{[(4-methylphenyl)sulfonyl]hydrazono}-2,3-dihydro-1H-inden-1-ylidene)benzenesulfonohydrazide;4-methyl-N-[(Z)-[(3E)-3-[(4-methylphenyl)sulfonylhydrazinylidene]inden-1-ylidene]amino]benzenesulfonamide;AQ-911/41962468;Row232215	482.108247	2.637480000000001	both	mcescaf	pluskal_nencka_mce_5000_K4_id
DLVAJUKFEGVDSF-UHFFFAOYSA-N	DLVAJUKFEGVDSF	COc1ccc(S(=O)(=O)NCc2nc(N3CCCC3)ncc2)cc1	COc1ccc(S(=O)(=O)NCc2nc(N3CCCC3)ncc2)cc1	1797719-95-9	1797719-95-9;4-methoxy-N-((2-(pyrrolidin-1-yl)pyrimidin-4-yl)methyl)benzenesulfonamide;4-methoxy-N-{[2-(pyrrolidin-1-yl)pyrimidin-4-yl]methyl}benzene-1-sulfonamide;AKOS024561300;F6438-1601;4-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide;Row71652	348.125612	0.55816	positive	mcescaf	pluskal_nencka_mce_5000_K4_id
SYLNCRLENBECIV-UHFFFAOYSA-N	SYLNCRLENBECIV	c1csc(C2=NN=C(N3CCNCC3)SC2)c1	c1csc(C2=NN=C(N3CCNCC3)SC2)c1	ZERENEX ZXG007313	"ZERENEX ZXG007313;1203066-51-6;2-(piperazin-1-yl)-5-(thiophen-2-yl)-6H-1,3,4-thiadiazine;AKOS015957611;VU0494725-1;EN300-241838;F2145-0367;2379946-32-2;Row68802;2-(Piperazin-1-yl)-5-(thiophen-2-yl)-6H-1,3,4-thiadiazine hydrochloride;starbld0038602;AKOS040693713;""2-Piperazin-1-yl-5-thiophen-2-yl-6H-1,3,4-thiadiazine;hydrochloride"""	266.065988	1.40549	positive	mcescaf	pluskal_nencka_mce_5000_K4_id
PPVDUBRXOFLVOY-UHFFFAOYSA-N	PPVDUBRXOFLVOY	COc1cc(C)c(NC(=O)Nc2cnc(OC)nc2N2CCCC2)cc1	COc1cc(C)c(NC(=O)Nc2cnc(OC)nc2N2CCCC2)cc1	1797224-80-6	1797224-80-6;1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-(pyrrolidin-1-yl)pyrimidin-5-yl)urea;1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-pyrrolidin-1-ylpyrimidin-5-yl)urea;1-(4-methoxy-2-methylphenyl)-3-[2-methoxy-4-(pyrrolidin-1-yl)pyrimidin-5-yl]urea;AKOS024561714;F6438-2324;Row74524	357.18009	0.92506	both	mcescaf	pluskal_nencka_mce_5000_K4_id
LDXJWHFWVBHENY-UHFFFAOYSA-N	LDXJWHFWVBHENY	CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2	CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2	N-(BUTAN-2-YL)-2-{4-METHYL-3,5-DIOXO-2H,3H,4H,5H,6H-PYRIDAZINO[4,5-B][1,4]THIAZIN-6-YL}ACETAMIDE	N-(BUTAN-2-YL)-2-{4-METHYL-3,5-DIOXO-2H,3H,4H,5H,6H-PYRIDAZINO[4,5-B][1,4]THIAZIN-6-YL}ACETAMIDE;HMS3558C02;AKOS021820975	310.109961	0.6377700000000004	both	mcescaf	pluskal_nencka_mce_5000_K4_id
GIOBRZYCIDLIMR-UHFFFAOYSA-N	GIOBRZYCIDLIMR	COc1ccccc1C1(C(=O)NCc2cc(-c3cocc3)cs2)CC1	COc1ccccc1C1(C(=O)NCc2cc(-c3cocc3)cs2)CC1	N-{[4-(furan-3-yl)thiophen-2-yl]methyl}-1-(2-methoxyphenyl)cyclopropane-1-carboxamide	N-{[4-(furan-3-yl)thiophen-2-yl]methyl}-1-(2-methoxyphenyl)cyclopropane-1-carboxamide;2415586-58-0;AKOS040701388;Row83669	353.108564	3.4128500000000024	positive	mcescaf	pluskal_nencka_mce_5000_K4_id
ISIDDWSXWOEZTM-UHFFFAOYSA-N	ISIDDWSXWOEZTM	c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1	c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1	1251616-58-6	1251616-58-6;3-phenyl-5-((4-(thiophen-2-yl)thiazol-2-yl)methyl)-1,2,4-oxadiazole;3-phenyl-5-{[4-(thiophen-2-yl)-1,3-thiazol-2-yl]methyl}-1,2,4-oxadiazole;AKOS024480782;F3222-5770;3-phenyl-5-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole;Row91232	325.034354	3.642940000000002	positive	mcescaf	pluskal_nencka_mce_5000_K4_id
QTEPKXGPOTXBMH-UHFFFAOYSA-N	QTEPKXGPOTXBMH	O=C1CC(c2nc(-c3ccccc3Cl)no2)CN1Cc1c(F)cc(F)cc1	O=C1CC(c2nc(-c3ccccc3Cl)no2)CN1Cc1c(F)cc(F)cc1	1173050-93-5	1173050-93-5;4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-one;4-(3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl)-1-(2,4-difluorobenzyl)pyrrolidin-2-one;F5668-4352;AKOS024516795;VU0518717-1;Row86783	389.074261	3.694860000000003	positive	mcescaf	pluskal_nencka_mce_5000_K5_id
SCILENGBPRNTGR-UHFFFAOYSA-N	SCILENGBPRNTGR	Nc1c(S(=O)(=O)c2cc(Cl)ccc2)c2nc3ccccc3nc2n1Cc1ccco1	Nc1c(S(=O)(=O)c2cc(Cl)ccc2)c2nc3ccccc3nc2n1Cc1ccco1	847916-89-6	847916-89-6;3-((3-chlorophenyl)sulfonyl)-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine;3-(3-chlorobenzenesulfonyl)-1-[(furan-2-yl)methyl]-1H-pyrrolo[2,3-b]quinoxalin-2-amine;3-[(3-chlorophenyl)sulfonyl]-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine;STK990075;AKOS005644125;3-(3-chlorophenyl)sulfonyl-1-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine;VU0604751-1;F3225-2496;Row104019	438.055339	2.786020000000001	both	mcescaf	pluskal_nencka_mce_5000_K5_id
HTOZVDROZFXTKR-UHFFFAOYSA-N	HTOZVDROZFXTKR	CC(C)(C)c1noc(C2CC(=O)N(Cc3cc4c(cc3)OCO4)C2)n1	CC(C)(C)c1noc(C2CC(=O)N(Cc3cc4c(cc3)OCO4)C2)n1	1170402-45-5	1170402-45-5;1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one;1-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(3-(tert-butyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one;AKOS024516791;VU0518716-1;F5668-4167;1-(1,3-benzodioxol-5-ylmethyl)-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one;Row80972	343.153206	1.52295	positive	mcescaf	pluskal_nencka_mce_5000_K5_id
GXVUDRDYLWGBFF-UHFFFAOYSA-N	GXVUDRDYLWGBFF	O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1	O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1	1105210-65-8	1105210-65-8;N-(4-fluorophenyl)-4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide;N-(4-fluorophenyl)-4-(5-(furan-2-yl)-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide;AKOS024511435;VU0645507-1;F5498-0078;Row89554	372.105625	3.533360000000002	both	mcescaf	pluskal_nencka_mce_5000_K5_id
ACTFHESERZGHMQ-UHFFFAOYSA-N	ACTFHESERZGHMQ	Cc1cc(OCc2nc(-c3cnccc3)no2)cc(C)c1Br	Cc1cc(OCc2nc(-c3cnccc3)no2)cc(C)c1Br	3-{5-[(4-bromo-3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine	3-{5-[(4-bromo-3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine;Cambridge id 7002991;MFCD03708495;5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole;AKOS001690112;EU-0083798;AO-081/42096729;4-bromo-3,5-dimethylphenyl [3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl ether;Row198024	359.026939	3.083380000000002	positive	mcescaf	pluskal_nencka_mce_5000_K5_id
FDGZIXUHSHYXLL-UHFFFAOYSA-N	FDGZIXUHSHYXLL	CC1CCC(Nc2c(-c3cc(F)ccc3)nc3ncccn23)CC1	CC1CCC(Nc2c(-c3cc(F)ccc3)nc3ncccn23)CC1	2-(3-fluorophenyl)-N-(4-methylcyclohexyl)imidazo[1,2-a]pyrimidin-3-amine	2-(3-fluorophenyl)-N-(4-methylcyclohexyl)imidazo[1,2-a]pyrimidin-3-amine;AKOS001554356;CCG-184697	324.175025	3.551160000000002	both	mcescaf	pluskal_nencka_mce_5000_K5_id
NYABQKMVYLVFOE-UHFFFAOYSA-N	NYABQKMVYLVFOE	O=c1sc(N2CCc3ccccc3C2)nc2c1scc2	O=c1sc(N2CCc3ccccc3C2)nc2c1scc2	2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-4H-thieno[3,2-d][1,3]thiazin-4-one	2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-4H-thieno[3,2-d][1,3]thiazin-4-one;1024050-12-1;AKOS040857975;Row100632	300.039105	3.2621400000000014	missing	mcescaf	pluskal_nencka_mce_5000_K5_id
SIGJKWVCBZYUFS-UHFFFAOYSA-N	SIGJKWVCBZYUFS	Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1	Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1	1-METHYL-N-({5-[3-(THIOPHEN-2-YL)-1,2,4-OXADIAZOL-5-YL]THIOPHEN-2-YL}METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE	1-METHYL-N-({5-[3-(THIOPHEN-2-YL)-1,2,4-OXADIAZOL-5-YL]THIOPHEN-2-YL}METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE;AKOS021866971	371.051067	2.32064	both	mcescaf	pluskal_nencka_mce_5000_K5_id
LSCYVFPFIUQVEV-UHFFFAOYSA-N	LSCYVFPFIUQVEV	CC(C)(C)OC(=O)NC1CCN(c2n[nH]c(-c3ccccc3)c2)C1	CC(C)(C)OC(=O)NC1CCN(c2n[nH]c(-c3ccccc3)c2)C1	AKOS040712959	AKOS040712959;Row77943	328.189926	2.4194700000000005	missing	mcescaf	pluskal_nencka_mce_5000_K6_id
QJETUJRXQBGHAL-UHFFFAOYSA-N	QJETUJRXQBGHAL	Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O	Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O	2034505-48-9	2034505-48-9;N-(2-(5-methyl-3-(pyridin-4-yl)-1H-pyrazol-1-yl)ethyl)-2-(N-methylmethylsulfonamido)acetamide;N-{2-[5-methyl-3-(pyridin-4-yl)-1H-pyrazol-1-yl]ethyl}-2-(N-methylmethanesulfonamido)acetamide;AKOS025322244;F6502-6297;2-[methyl(methylsulfonyl)amino]-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]acetamide;Row79773	351.136511	-0.1736099999999987	both	mcescaf	pluskal_nencka_mce_5000_K6_id
QNOWJBKMVLLDEU-UHFFFAOYSA-N	QNOWJBKMVLLDEU	Cn1cc(C2CN(C(=O)c3ccccc3F)Cc3ccccc32)cn1	Cn1cc(C2CN(C(=O)c3ccccc3F)Cc3ccccc32)cn1	2309800-24-4	2309800-24-4;2-(2-fluorobenzoyl)-4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroisoquinoline;(2-fluorophenyl)(4-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-2(1H)-yl)methanone;AKOS032758729;F6562-0597;(2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;Row80627	335.14339	3.128260000000002	positive	mcescaf	pluskal_nencka_mce_5000_K6_id
YSJAVHZDZHVELH-UHFFFAOYSA-N	YSJAVHZDZHVELH	O=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCCC2)NC1CCCC1	O=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCCC2)NC1CCCC1	920365-53-3	920365-53-3;N-cyclopentyl-2-((2-oxo-1-((tetrahydrofuran-2-yl)methyl)-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide;N-cyclopentyl-2-({2-oxo-1-[(oxolan-2-yl)methyl]-1,2,5,6,7,8-hexahydroquinazolin-4-yl}sulfanyl)acetamide;AKOS024472334;F2861-0103;N-cyclopentyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide;Row64892	391.192963	3.1344600000000016	positive	mcescaf	pluskal_nencka_mce_5000_K6_id
CLKYYORDPOQKBJ-UHFFFAOYSA-N	CLKYYORDPOQKBJ	COc1c(OC)cc(Cc2nc(Cn3ccnc3)no2)cc1	COc1c(OC)cc(Cc2nc(Cn3ccnc3)no2)cc1	AKOS021847022	AKOS021847022;4-{[3-(1H-imidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methoxyphenyl methyl ether;5-[(3,4-dimethoxyphenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole	300.12224	0.8334499999999991	positive	mcescaf	pluskal_nencka_mce_5000_K6_id
RBROHRAOZQLYKC-UHFFFAOYSA-N	RBROHRAOZQLYKC	OC(CNc1ncc(F)cn1)(c1cocc1)c1cccs1	OC(CNc1ncc(F)cn1)(c1cocc1)c1cccs1	2-[(5-fluoropyrimidin-2-yl)amino]-1-(furan-3-yl)-1-(thiophen-2-yl)ethan-1-ol	2-[(5-fluoropyrimidin-2-yl)amino]-1-(furan-3-yl)-1-(thiophen-2-yl)ethan-1-ol;2640973-84-6;AKOS040719861;F6724-4267;Row99511	305.063426	2.12817	positive	mcescaf	pluskal_nencka_mce_5000_K6_id
KUCBWYGFYFIGGC-UHFFFAOYSA-N	KUCBWYGFYFIGGC	CCOC(=O)c1cn2cc(-c3ccc(F)cc3)[nH]c(=O)c2n1	CCOC(=O)c1cn2cc(-c3ccc(F)cc3)[nH]c(=O)c2n1	ethyl 6-(4-fluorophenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxylate	ethyl 6-(4-fluorophenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxylate;ethyl 6-(4-fluorophenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxylate;AKOS025392679;BS-5443;F6660-4693;Row100387	301.086269	2.25635	negative	mcescaf	pluskal_nencka_mce_5000_K6_id
IGOKOMXLEMHIOC-UHFFFAOYSA-N	IGOKOMXLEMHIOC	CCOc1c(C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2cc1	CCOc1c(C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2cc1	946270-70-8	946270-70-8;2-ethoxy-N-((1-isopropylpiperidin-4-yl)methyl)-1-naphthamide;2-ethoxy-N-[(1-propan-2-ylpiperidin-4-yl)methyl]naphthalene-1-carboxamide;2-ethoxy-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}naphthalene-1-carboxamide;AKOS024491410;VU0630784-1;F5033-0118;Row91012	354.230728	3.143160000000001	positive	mcescaf	pluskal_nencka_mce_5000_K6_id
XMAOVPOSBBJHDS-UHFFFAOYSA-N	XMAOVPOSBBJHDS	CNS(=O)(=O)c1c(Nc2cccc(C(C)C)c2)nccc1	CNS(=O)(=O)c1c(Nc2cccc(C(C)C)c2)nccc1	1251634-38-4	1251634-38-4;AKOS021824041;VU0624026-1;F3406-6570;N-methyl-2-(3-propan-2-ylanilino)pyridine-3-sulfonamide;2-(3-isopropylanilino)-N~3~-methyl-3-pyridinesulfonamide;2-((3-isopropylphenyl)amino)-N-methylpyridine-3-sulfonamide;N-methyl-2-{[3-(propan-2-yl)phenyl]amino}pyridine-3-sulfonamide	305.119798	1.93276	both	mcescaf	pluskal_nencka_mce_5000_K7_id
WFZYKGGVBSJFNS-UHFFFAOYSA-N	WFZYKGGVBSJFNS	O=S(=O)(N1CCCCCC1)N1CCCN(S(=O)(=O)N2CCCCCC2)CC1	O=S(=O)(N1CCCCCC1)N1CCCN(S(=O)(=O)N2CCCCCC2)CC1	1,4-bis(1-azepanylsulfonyl)-1,4-diazepane	1,4-bis(1-azepanylsulfonyl)-1,4-diazepane;890593-57-4;AKOS000745968;1,4-bis(azepan-1-ylsulfonyl)-1,4-diazepane;AP-124/43382851;BRD-K44492488-001-01-1;Z237900006;Row210228	422.202148	1.2357000000000016	positive	mcescaf	pluskal_nencka_mce_5000_K7_id
DHTBHHUSCHFVDL-UHFFFAOYSA-N	DHTBHHUSCHFVDL	COc1ccc(OC(=O)CCCOc2c(Cl)cc(Cl)cc2)cc1	COc1ccc(OC(=O)CCCOc2c(Cl)cc(Cl)cc2)cc1	4-methoxyphenyl 4-(2,4-dichlorophenoxy)butanoate	4-methoxyphenyl 4-(2,4-dichlorophenoxy)butanoate;(4-methoxyphenyl) 4-(2,4-dichlorophenoxy)butanoate;STK125600;AKOS000494420;NCGC00336117-01;AB01328280-02;AN-329/41675200;Row170873	354.042564	3.3793700000000024	missing	mcescaf	pluskal_nencka_mce_5000_K7_id
UAKFDBKNIARUEX-UHFFFAOYSA-N	UAKFDBKNIARUEX	Cc1nnc(N2CC(N(C)C(=O)COc3cccc4c3OC(C)(C)C4)C2)cc1	Cc1nnc(N2CC(N(C)C(=O)COc3cccc4c3OC(C)(C)C4)C2)cc1	2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methyl-N-[1-(6-methylpyridazin-3-yl)azetidin-3-yl]acetamide	2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methyl-N-[1-(6-methylpyridazin-3-yl)azetidin-3-yl]acetamide;2415538-73-5;AKOS040712669;Row66211	382.200491	0.8096700000000008	positive	mcescaf	pluskal_nencka_mce_5000_K7_id
HLZSWQTURKGAMY-UHFFFAOYSA-N	HLZSWQTURKGAMY	O=C1C2C(F)CCCC2N(CC2CCC2)C(=O)N1Cc1ccccn1	O=C1C2C(F)CCCC2N(CC2CCC2)C(=O)N1Cc1ccccn1	1-(cyclobutylmethyl)-5-fluoro-3-[(pyridin-2-yl)methyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione	1-(cyclobutylmethyl)-5-fluoro-3-[(pyridin-2-yl)methyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione;2379953-64-5;Row69244	345.185255	3.097990000000002	missing	mcescaf	pluskal_nencka_mce_5000_K7_id
CMJORFBAQMFOKR-UHFFFAOYSA-N	CMJORFBAQMFOKR	Cc1c(C)c(OCC2CCN(C(=O)Cn3cncn3)CC2)ncn1	Cc1c(C)c(OCC2CCN(C(=O)Cn3cncn3)CC2)ncn1	2320172-22-1	2320172-22-1;1-(4-(((5,6-dimethylpyrimidin-4-yl)oxy)methyl)piperidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one;1-(4-{[(5,6-dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one;AKOS040712386;F6658-5659;1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone;Row61709	330.180424	0.4307099999999995	positive	mcescaf	pluskal_nencka_mce_5000_K7_id
LHFIMKRQTDEKDE-UHFFFAOYSA-N	LHFIMKRQTDEKDE	COc1cc2c(cc1)[nH]c(=O)c(CCC(=O)NCCCN1CCCC(C)C1)c2	COc1cc2c(cc1)[nH]c(=O)c(CCC(=O)NCCCN1CCCC(C)C1)c2	3-(2-hydroxy-6-methoxyquinolin-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide	3-(2-hydroxy-6-methoxyquinolin-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide;AKOS021844055;NCGC00435034-01	385.236542	2.6618500000000003	both	mcescaf	pluskal_nencka_mce_5000_K7_id
KDBTWMZVHPYIKS-UHFFFAOYSA-N	KDBTWMZVHPYIKS	O=C(NCC1(N2CCSCC2)CCOCC1)C1(c2cccs2)CCCC1	O=C(NCC1(N2CCSCC2)CCOCC1)C1(c2cccs2)CCCC1	2415502-42-8	2415502-42-8;N-{[4-(thiomorpholin-4-yl)oxan-4-yl]methyl}-1-(thiophen-2-yl)cyclopentane-1-carboxamide;AKOS040703267;N-[(4-Thiomorpholin-4-yloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide;Row72305	394.17487	3.219390000000001	positive	mcescaf	pluskal_nencka_mce_5000_K7_id
AGDBBQCGPOPHKL-UHFFFAOYSA-N	AGDBBQCGPOPHKL	Cc1ccc(C(=O)COc2c(I)c3c(cc2)c(C)c(C)c(=O)o3)cc1	Cc1ccc(C(=O)COc2c(I)c3c(cc2)c(C)c(C)c(=O)o3)cc1	8-iodo-3,4-dimethyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one	8-iodo-3,4-dimethyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one;8-iodo-3,4-dimethyl-7-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one;497863-75-9;STK544042;AKOS005473093;Row203371	448.017157	4.374780000000004	positive	mcescaf	pluskal_nencka_mce_5000_K8_id
PKGTUFIONSYHFJ-UHFFFAOYSA-N	PKGTUFIONSYHFJ	O=C(CN1CCCCC1)Nc1c2C(=O)c3ccccc3-c2ccc1	O=C(CN1CCCCC1)Nc1c2C(=O)c3ccccc3-c2ccc1	AKOS040764557	AKOS040764557;AU-059/43522295;N-(9-oxofluoren-1-yl)-2-(1-piperidyl)acetamide;Row239896	320.152478	2.452350000000001	positive	mcescaf	pluskal_nencka_mce_5000_K8_id
DIIXVTZTPVTPIZ-UHFFFAOYSA-N	DIIXVTZTPVTPIZ	Cc1ccccc1NC(=O)c1c(C)c(C(=O)OC(C)C)c(NC(=O)c2ccncc2)s1	Cc1ccccc1NC(=O)c1c(C)c(C(=O)OC(C)C)c(NC(=O)c2ccncc2)s1	isopropyl 2-(isonicotinoylamino)-4-methyl-5-(2-toluidinocarbonyl)thiophene-3-carboxylate	isopropyl 2-(isonicotinoylamino)-4-methyl-5-(2-toluidinocarbonyl)thiophene-3-carboxylate;Oprea1_265442;STK316808;AKOS003796272;propan-2-yl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate;AK-968/40709855;ISOPROPYL 4-METHYL-2-[(4-PYRIDYLCARBONYL)AMINO]-5-(2-TOLUIDINOCARBONYL)-3-THIOPHENECARBOXYLATE;propan-2-yl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[(pyridin-4-ylcarbonyl)amino]thiophene-3-carboxylate;Row158876	437.140927	3.794970000000003	both	mcescaf	pluskal_nencka_mce_5000_K8_id
MPSJHJFNKMUKCN-OUCADQQQSA-N	MPSJHJFNKMUKCN	O=C(Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1)c1ccccc1	O=C(Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1)c1ccccc1	N4-Benzoyl-2'-deoxycytidine	N4-Benzoyl-2'-deoxycytidine;4836-13-9;N-Benzoyl-2'-deoxy-cytidine;Cytidine, N-benzoyl-2'-deoxy-;N-(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide;N-Benzoyl-2-Deoxy-Cytidine;MFCD00010115;NBz-2'-dC;N4-Benzoyl-2-deoxycytidine;SCHEMBL264065;N4 -Benzoyl-2'-deoxycytidine;N4-Benzoyl-2 inverted exclamation marka-deoxycytidine;MPSJHJFNKMUKCN-OUCADQQQSA-N;AKOS015839058;CS-W009855;AC-32161;BP-58859;B3102;T70955;A827518;J-700215	331.116821	0.6008699999999992	both	mcescaf	pluskal_nencka_mce_5000_K8_id
OBGGZMZMMXPCLR-UHFFFAOYSA-N	OBGGZMZMMXPCLR	O=C(NC1CCOCC1)N1CC(n2nc(-c3cc(F)ccc3)ccc2=O)C1	O=C(NC1CCOCC1)N1CC(n2nc(-c3cc(F)ccc3)ccc2=O)C1	2380171-98-0	2380171-98-0;3-[3-(3-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(oxan-4-yl)azetidine-1-carboxamide;AKOS040721145;3-[3-(3-Fluorophenyl)-6-oxopyridazin-1-yl]-N-(oxan-4-yl)azetidine-1-carboxamide;Row64890	372.159769	2.3145700000000007	both	mcescaf	pluskal_nencka_mce_5000_K8_id
NEHWJNXYMYYUQG-UHFFFAOYSA-N	NEHWJNXYMYYUQG	COc1cc(=O)n(C)cc1C(=O)N1CCC(COc2ncc(Br)cn2)CC1	COc1cc(=O)n(C)cc1C(=O)N1CCC(COc2ncc(Br)cn2)CC1	2379995-55-6	2379995-55-6;5-(4-{[(5-bromopyrimidin-2-yl)oxy]methyl}piperidine-1-carbonyl)-4-methoxy-1-methyl-1,2-dihydropyridin-2-one;AKOS040072683;5-[4-[(5-Bromopyrimidin-2-yl)oxymethyl]piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one;Row64796	436.074617	1.7979599999999998	positive	mcescaf	pluskal_nencka_mce_5000_K8_id
LYVSDCYFURROGR-UHFFFAOYSA-N	LYVSDCYFURROGR	CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C	CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C	Oprea1_507330	Oprea1_507330;ethyl 5-(2,5-dichloroanilino)-3-methyl-1,2-thiazole-4-carboxylate;STK449416;AKOS003294436;ethyl 5-(2,5-dichloroanilino)-3-methyl-4-isothiazolecarboxylate;ethyl 5-[(2,5-dichlorophenyl)amino]-3-methyl-1,2-thiazole-4-carboxylate;Row161910	329.999654	3.8079800000000015	positive	mcescaf	pluskal_nencka_mce_5000_K8_id
WQDSULVMDRLQKB-UHFFFAOYSA-N	WQDSULVMDRLQKB	COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1	COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1	866156-62-9	866156-62-9;5-(3-methoxybenzoyl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one;5-(3-methoxybenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one;5-(3-methoxybenzoyl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one;BDBM222417;MFCD05669889;AKOS002329279;AKOS016335205;MS-2382;SR-01000309990;SR-01000309990-1;Z86893334;F3366-5770;5-(3-methoxybenzoyl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one (A5);5-(3-methoxybenzoyl)-4-methyl-4,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one;Row80263	310.131742	1.79436	both	mcescaf	pluskal_nencka_mce_5000_K8_id
IUJWSQZBBBJOFE-UHFFFAOYSA-N	IUJWSQZBBBJOFE	CCOc1ccc(-c2nn3cnn(CC(=O)NCc4cc(OC)ccc4)c(=O)c3c2)cc1	CCOc1ccc(-c2nn3cnn(CC(=O)NCc4cc(OC)ccc4)c(=O)c3c2)cc1	1021046-35-4	1021046-35-4;2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]-N-(3-methoxybenzyl)acetamide;STK986043;AKOS005652212;VU0507132-1;F2985-0804;2-(8-(4-ethoxyphenyl)-(oxo)pyrazolo[1,5-d][1,2,4]triazin-1-yl)-N-(3-methoxybenzyl)acetamide;2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide;Row97104	433.175004	1.60783	positive	mcescaf	pluskal_nencka_mce_5000_K9_id
HLPYVXKTMXQMID-PMACEKPBSA-N	HLPYVXKTMXQMID	c1ccc(C2COC(C3(C4=NC(c5ccccc5)CO4)CCCC3)=N2)cc1	c1ccc([C@@H]2COC(C3(C4=N[C@H](c5ccccc5)CO4)CCCC3)=N2)cc1	1246401-49-9	1246401-49-9;(4R,4'R)-2,2'-(cyclopentane-1,1-diyl)bis(4-phenyl-4,5-dihydrooxazole);(4R,4'R)-2,2'-(Cyclopentane-1,1-diyl)-bis(4-phenyl-4,5-dihydrooxazole);(4R)-4-Phenyl-2-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]-4,5-dihydro-1,3-oxazole;(4R,4'R)-2,2'-Cyclopentylidenebis[4,5-dihydro-4-phenyloxazole];WZB40149;MFCD28015892;BS-51747;CS-0086735;D83912;(4R,4'R)-2,2'-yclopentylidenebis[4,5-ihydro-4-henyloxazole];(4R,?4'R)?-2,?2'-?Cyclopentylidenebis[?4,?5-?dihydro-?4-?phenyloxazole];(4R,4'R)-2,2'-Cyclopentylidenebis[4,5-dihydro-4-phenyloxazole], 95% (99% ee);(4R,​4'R)​-2,​2'-​Cyclopentylidenebis[​4,​5-​dihydro-​4-​phenyloxazole]	360.183778	4.777380000000004	positive	mcescaf	pluskal_nencka_mce_5000_K9_id
PBSNFSJWJGGBRI-UHFFFAOYSA-N	PBSNFSJWJGGBRI	COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1	COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1	HMS3543D09	HMS3543D09;AKOS005033565;methyl 4-({2-[4-oxo-7-(1-pyrrolidinyl)pyrimido[4,5-d]pyrimidin-3(4H)-yl]acetyl}amino)benzoate;methyl 4-{2-[4-oxo-7-(pyrrolidin-1-yl)-3H,4H-pyrimido[4,5-d][1,3]diazin-3-yl]acetamido}benzoate	408.154603	0.86754	both	mcescaf	pluskal_nencka_mce_5000_K9_id
ANQVKHGDALCPFZ-UHFFFAOYSA-N	ANQVKHGDALCPFZ	CCOC(=O)Cc1nc2c(cc(N3CCN(C)CC3)cc2)[nH]1	CCOC(=O)Cc1nc2c(cc(N3CCN(C)CC3)cc2)[nH]1	402948-37-2	402948-37-2;ethyl 2-(5-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)acetate;ethyl 2-[5-(4-methylpiperazinyl)benzimidazol-2-yl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate;MFCD10565679;Silver(II)oxide;SCHEMBL985935;DTXSID40470425;ANQVKHGDALCPFZ-UHFFFAOYSA-N;BCP11304;CRA94837;SB17844;SY308185;CS-0008237;P17655;A857999;Ethyl 2-[6-(4-Methyl-1-piperazinyl)-2-benzimidazolyl]acetate;ethyl (6-(4-methyl-1-piperazinyl)-1h-benzimidazol-2-yl)acetate;ethyl [5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate;Ethyl [6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate;[6-(4-Methyl-piperazin-1-yl)-1H-benzimidazol-2-yl]acetic acid ethyl ester;[6-(4-Methyl-piperazin-1-yl)-1H-benzimidazol-2-yl]-acetic acid ethyl ester;[6-(4-methyl-piperazin-1-yl)-1H-benzoimidazol-2-yl]-acetic acid ethyl ester	302.174276	0.5565600000000002	both	mcescaf	pluskal_nencka_mce_5000_K9_id
DDPRSEQKNAGHRZ-UHFFFAOYSA-N	DDPRSEQKNAGHRZ	O=C(Oc1c2ncccc2ccc1)c1ccc2CCc3c2c1ccc3	O=C(Oc1c2ncccc2ccc1)c1ccc2CCc3c2c1ccc3	Oprea1_070741	Oprea1_070741;Oprea1_739887;8-quinolinyl 1,2-dihydro-5-acenaphthylenecarboxylate;quinolin-8-yl 1,2-dihydroacenaphthylene-5-carboxylate;Row127381	325.110279	3.2224200000000014	positive	mcescaf	pluskal_nencka_mce_5000_K9_id
SIRHZXLFECIPLO-UHFFFAOYSA-N	SIRHZXLFECIPLO	Cc1c(C)c(Br)c2cnn(C3CCCCO3)c2c1	Cc1c(C)c(Br)c2cnn(C3CCCCO3)c2c1	2206742-48-3	2206742-48-3;4-Bromo-5,6-dimethyl-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole;4-bromo-5,6-dimethyl-1-tetrahydropyran-2-yl-indazole;SCHEMBL19948345;AKOS037651319;CS-16500;CS-0098999;D72323	308.052425	3.576900000000002	missing	mcescaf	pluskal_nencka_mce_5000_K9_id
FDKIETADOUEGFK-UHFFFAOYSA-N	FDKIETADOUEGFK	CC(C)c1nnc(N2CCC(COc3nn4c(C5CC5)nnc4cc3)C2)s1	CC(C)c1nnc(N2CCC(COc3nn4c(C5CC5)nnc4cc3)C2)s1	2-{3-[({3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}oxy)methyl]pyrrolidin-1-yl}-5-(propan-2-yl)-1,3,4-thiadiazole	2-{3-[({3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}oxy)methyl]pyrrolidin-1-yl}-5-(propan-2-yl)-1,3,4-thiadiazole;2548976-44-7;AKOS040729278;F6786-7600;Row70156	385.168479	1.7152499999999995	positive	mcescaf	pluskal_nencka_mce_5000_K9_id
PJYBSPRFIAVXJZ-UHFFFAOYSA-N	PJYBSPRFIAVXJZ	c1ccc2C(=Nc3nc4ccccc4[nH]3)c3ccccc3Cc2c1	c1ccc2C(=Nc3nc4ccccc4[nH]3)c3ccccc3Cc2c1	N-(9(10H)-anthracenylidene)-N-(1H-benzimidazol-2-yl)amine	N-(9(10H)-anthracenylidene)-N-(1H-benzimidazol-2-yl)amine;N-(1H-benzimidazol-2-yl)-10H-anthracen-9-imine;Oprea1_141481;AN-652/15631007;Row184886	309.126597	3.608330000000002	missing	mcescaf	pluskal_nencka_mce_5000_K9_id
HYRNMHWKPGYXFR-UHFFFAOYSA-N	HYRNMHWKPGYXFR	Cc1nn(C(C)c2ccccc2)c2c1C(c1ccccc1)SCC(=O)N2	Cc1nn(C(C)c2ccccc2)c2c1C(c1ccccc1)SCC(=O)N2	3-methyl-4-phenyl-1-(1-phenylethyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one	3-methyl-4-phenyl-1-(1-phenylethyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one;AQ-161/42942681;3-methyl-4-phenyl-1-(1-phenylethyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one;3-methyl-4-phenyl-1-(1-phenylethyl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one;Row229966	363.140533	3.976070000000002	both	mcescaf	pluskal_nencka_mce_5000_K10_id
RMAWBWQZZAPUNF-UHFFFAOYSA-N	RMAWBWQZZAPUNF	CC(C)c1cc2c(c(O)c(I)c(=O)o2)c(=O)n1-c1ccccc1	CC(C)c1cc2c(c(O)c(I)c(=O)o2)c(=O)n1-c1ccccc1	4-hydroxy-3-iodo-7-isopropyl-6-phenyl-2H-pyrano[3,2-c]pyridine-2,5(6H)-dione	4-hydroxy-3-iodo-7-isopropyl-6-phenyl-2H-pyrano[3,2-c]pyridine-2,5(6H)-dione;CCG-279483;AE-406/41056097;4-hydroxy-3-iodo-6-phenyl-7-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;Row105432	422.996756	4.041730000000003	both	mcescaf	pluskal_nencka_mce_5000_K10_id
KDNISXLTMMTRBA-UHFFFAOYSA-N	KDNISXLTMMTRBA	CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1	CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1	1-(6-ethoxy-4-methylquinazolin-2-yl)-2-methylsulfonylguanidine	1-(6-ethoxy-4-methylquinazolin-2-yl)-2-methylsulfonylguanidine;Row140845	323.10521	-0.303029999999999	positive	mcescaf	pluskal_nencka_mce_5000_K10_id
WPBWOGUKPAAFEA-UHFFFAOYSA-N	WPBWOGUKPAAFEA	CN(C)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)S1	CN(C)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)S1	4,5-bis(phenylimino)-1,3-dithiolan-2-one dimethylhydrazone	4,5-bis(phenylimino)-1,3-dithiolan-2-one dimethylhydrazone;N-[[4,5-bis(phenylimino)-1,3-dithiolan-2-ylidene]amino]-N-methylmethanamine;AN-689/41741244;Row188316	340.081639	3.998180000000003	positive	mcescaf	pluskal_nencka_mce_5000_K10_id
IFXKDTYGLIQECX-UHFFFAOYSA-N	IFXKDTYGLIQECX	COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1	COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1	2379995-73-8	"2379995-73-8;Row58731;5-(methoxymethyl)-2-(piperazin-1-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one dihydrochloride;AKOS040713411;""5-(Methoxymethyl)-2-piperazin-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride"""	264.133474	-0.7760399999999992	both	mcescaf	pluskal_nencka_mce_5000_K10_id
NZBHOKDHSMFTFG-UHFFFAOYSA-N	NZBHOKDHSMFTFG	O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CN(C(=O)C(F)(F)F)c1ccccc1	O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CN(C(=O)C(F)(F)F)c1ccccc1	313259-40-4	313259-40-4;N-[(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-2,2,2-trifluoro-N-phenylacetamide;N-[(16,18-Dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-2,2,2-trifluoro-N-phenylacetamide;ChemDiv1_019369;HMS642A09;RCL R457779;STK387136;AKOS000737038;AKOS021984174;AG-205/34704040;SR-01000397242;SR-01000397242-1;N-[(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-2,2,2-trifluoro-N-phenylacetamide (non-preferred name);Row117192	476.134777	3.832150000000002	missing	mcescaf	pluskal_nencka_mce_5000_K10_id
YRDSOMBZPCHVQZ-UHFFFAOYSA-N	YRDSOMBZPCHVQZ	CN1CCc2c(C1)sc1nc(=S)[nH]c(Nc3ccccc3)c21	CN1CCc2c(C1)sc1nc(=S)[nH]c(Nc3ccccc3)c21	4-anilino-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2(1H)-thione	4-anilino-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2(1H)-thione;AO-476/40672152;CCG-53991;SR-01000643113-1;3-anilino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione;Row203655	328.081639	2.7863300000000004	positive	mcescaf	pluskal_nencka_mce_5000_K10_id
VFVPJIWGQISTGL-UHFFFAOYSA-N	VFVPJIWGQISTGL	O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1	O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1	1396882-45-3	1396882-45-3;N-(3-chlorophenyl)-2-(4-(5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)acetamide;N-(3-chlorophenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetamide;N-(3-chlorophenyl)-2-{4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}acetamide;CHEMBL3439956;AKOS024543835;VU0540680-1;F6246-0176;Row80680	388.091388	3.0698700000000017	both	mcescaf	pluskal_nencka_mce_5000_K10_id
CBHIGBAZDGYQDF-UHFFFAOYSA-N	CBHIGBAZDGYQDF	Fc1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1	Fc1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1	N,N'-bis(4-fluorophenyl)-1,4-piperazinedicarbothioamide	N,N'-bis(4-fluorophenyl)-1,4-piperazinedicarbothioamide;1-N,4-N-bis(4-fluorophenyl)piperazine-1,4-dicarbothioamide;STK074173;AKOS000487550;AN-329/40396952;SR-01000493620;SR-01000493620-1;N,N'-bis(4-fluorophenyl)piperazine-1,4-dicarbothioamide;N~1~,N~4~-bis(4-fluorophenyl)-1,4-piperazinedicarbothioamide;N1,N4-BIS(4-FLUOROPHENYL)PIPERAZINE-1,4-DICARBOTHIOAMIDE;Row168514	392.094095	2.9149800000000017	missing	mcescaf	pluskal_nencka_mce_5000_K11_id
WSFDNYRKGWYHOL-UHFFFAOYSA-N	WSFDNYRKGWYHOL	O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	1396783-63-3	1396783-63-3;N-((1-isonicotinoylpiperidin-4-yl)methyl)-4-(trifluoromethyl)benzenesulfonamide;N-{[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl}-4-(trifluoromethyl)benzene-1-sulfonamide;AKOS024534723;VU0534282-1;F6178-1669;N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide;Row77110	427.117747	2.7136700000000014	both	mcescaf	pluskal_nencka_mce_5000_K11_id
YGWUEIKJBWTKOE-UHFFFAOYSA-N	YGWUEIKJBWTKOE	O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2	O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2	9-(3,5-difluorophenyl)-6-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one	9-(3,5-difluorophenyl)-6-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one;777870-19-6;9-(3,5-difluorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one;STK228777;STK611637;AKOS002320312;AKOS005546526;AKOS016156849;9-(3,5-difluorophenyl)-6-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8-ol;9-(3,5-DIFLUOROPHENYL)-6-PHENYL-4H,5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[3,2-B]QUINAZOLIN-8-ONE;Row191995	378.129218	3.4819700000000022	both	mcescaf	pluskal_nencka_mce_5000_K11_id
BGDDBXKKMNSQEV-UHFFFAOYSA-N	BGDDBXKKMNSQEV	COCCCNC(=O)C1CN(c2nc3ccccc3s2)C1	COCCCNC(=O)C1CN(c2nc3ccccc3s2)C1	1705408-71-4	1705408-71-4;1-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)azetidine-3-carboxamide;1-(benzo[d]thiazol-2-yl)-N-(3-methoxypropyl)azetidine-3-carboxamide;AKOS024533950;F6155-0051;Row67923	305.119798	1.0761700000000003	positive	mcescaf	pluskal_nencka_mce_5000_K11_id
FRZQGZSDMNKEQQ-UHFFFAOYSA-N	FRZQGZSDMNKEQQ	COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2c(Cl)cc(F)cc2)n1	COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2c(Cl)cc(F)cc2)n1	2-chloro-4-fluorophenyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate	2-chloro-4-fluorophenyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;Oprea1_489206;MLS000545760;CHEMBL1730763;HMS2472F13;(2-chloro-4-fluorophenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate;SMR000160933;Row188271	404.057527	1.93104	positive	mcescaf	pluskal_nencka_mce_5000_K11_id
TYPATESISFFBOS-UHFFFAOYSA-N	TYPATESISFFBOS	Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1	Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1	4-methyl-2,6-bis[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine	4-methyl-2,6-bis[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine;AI-204/31752063;2-methyl-5-[4-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidin-2-yl]sulfanyl-1,3,4-thiadiazole;Row139249	353.984978	2.811090000000001	positive	mcescaf	pluskal_nencka_mce_5000_K11_id
LZVNBQQXJXZLHM-UHFFFAOYSA-N	LZVNBQQXJXZLHM	CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1	CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1	3-[(2-{4-[(4-chlorophenyl)acetyl]-1-piperazinyl}ethyl)amino]-5,5-dimethyl-2-cyclohexen-1-one	3-[(2-{4-[(4-chlorophenyl)acetyl]-1-piperazinyl}ethyl)amino]-5,5-dimethyl-2-cyclohexen-1-one;3-[(2-{4-[(4-chlorophenyl)acetyl]piperazin-1-yl}ethyl)amino]-5,5-dimethylcyclohex-2-en-1-one;SMR000074387;MLS000114759;ChemDiv2_004592;MLS000049090;CHEMBL1537663;HMS1382A16;HMS2279F08;STK326887;AKOS001688698;IDI1_003307;3-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethylamino]-5,5-dimethylcyclohex-2-en-1-one;AJ-292/42034467;Row141762	403.202655	2.8345900000000013	both	mcescaf	pluskal_nencka_mce_5000_K11_id
AYTYBSRRMLCFLD-UHFFFAOYSA-N	AYTYBSRRMLCFLD	Brc1cccc(N=Cc2cn(-c3ccccc3)nc2)c1	Brc1cccc(N=Cc2cn(-c3ccccc3)nc2)c1	N-(3-bromophenyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methylene]amine	N-(3-bromophenyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methylene]amine;N-(3-bromophenyl)-1-(1-phenylpyrazol-4-yl)methanimine;AG-613/31676006;Row120287	325.021459	3.7600700000000025	missing	mcescaf	pluskal_nencka_mce_5000_K11_id
JRGRFOJXOSLAER-UHFFFAOYSA-N	JRGRFOJXOSLAER	CCCCn1c(=O)nc2-c(cc3ccccc3n2-c2cc(Br)ccc2)c1=O	CCCCn1c(=O)nc2-c(cc3ccccc3n2-c2cc(Br)ccc2)c1=O	10-(3-bromophenyl)-3-butylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione	10-(3-bromophenyl)-3-butylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione;Oprea1_126549;AM-900/13371018;10-(3-bromophenyl)-3-butylpyrimido[4,5-b]quinoline-2,4-dione;Row165423	423.058239	5.016130000000004	positive	mcescaf	pluskal_nencka_mce_5000_K12_id
NDLXUNDYJMHUIG-UHFFFAOYSA-N	NDLXUNDYJMHUIG	COc1cc2c(cc1)C1=NN(C(C)=O)C(c3cc(I)ccc3)C1CC2	COc1cc2c(cc1)C1=NN(C(C)=O)C(c3cc(I)ccc3)C1CC2	2-acetyl-3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazole	2-acetyl-3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazole;Oprea1_567793;BDBM512908;acs.jmedchem.1c00409_ST.503;AKOS024412894;1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone;AI-346/37188001;SR-01000214789;SR-01000214789-1;Row139640	446.049126	3.543160000000003	positive	mcescaf	pluskal_nencka_mce_5000_K12_id
ZKIFMEXHHPRSBA-UHFFFAOYSA-N	ZKIFMEXHHPRSBA	CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O	CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O	N-[2-(tert-butylsulfanyl)ethyl]-2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide	N-[2-(tert-butylsulfanyl)ethyl]-2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide;2-(1,1-DIOXIDO-3-OXO-1,2-BENZISOTHIAZOL-2(3H)-YL)-N-{2-[(2-METHYL-2-PROPANYL)SULFANYL]ETHYL}ACETAMIDE;SMR000092345;MLS000115128;MLS002585615;CHEMBL1342240;HMS2258P12;MFCD04029732;AKOS001694893;CCG-117354;N-(2-tert-butylsulfanylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide;AO-081/42095752;SR-01000104447;SR-01000104447-1;Row197992	356.086449	1.31628	negative	mcescaf	pluskal_nencka_mce_5000_K12_id
FUMDEERNGVRCLO-UHFFFAOYSA-N	FUMDEERNGVRCLO	O=C(c1cscc1)N1CCC(COCc2ccc(Cl)cc2)CC1	O=C(c1cscc1)N1CCC(COCc2ccc(Cl)cc2)CC1	1396878-52-6	1396878-52-6;(4-(((4-chlorobenzyl)oxy)methyl)piperidin-1-yl)(thiophen-3-yl)methanone;4-{[(4-chlorophenyl)methoxy]methyl}-1-(thiophene-3-carbonyl)piperidine;AKOS024532330;F6111-1493;[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-thiophen-3-ylmethanone;Row82535	349.090328	4.361080000000004	positive	mcescaf	pluskal_nencka_mce_5000_K12_id
QOGALYNRJALKJN-LSHDLFTRSA-N	QOGALYNRJALKJN	Cc1nn(C)c(C)c1C=NNC(=O)c1nn2c(C)cc(-c3ccc(Cl)cc3)nc2n1	Cc1nn(C)c(C)c1/C=N/NC(=O)c1nn2c(C)cc(-c3ccc(Cl)cc3)nc2n1	STK959453	STK959453;AKOS003985257;5-(4-chlorophenyl)-7-methyl-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;5-(4-chlorophenyl)-7-methyl-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methylene][1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide;5-(4-chlorophenyl)-7-methyl-N'-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)methylidene][1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide;5-(4-CHLOROPHENYL)-7-METHYL-N'-[(E)-1-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)METHYLIDENE][1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-CARBOHYDRAZIDE;Row161121	422.137035	1.99958	positive	mcescaf	pluskal_nencka_mce_5000_K12_id
GDFPEZKUYNNIHL-UHFFFAOYSA-N	GDFPEZKUYNNIHL	COc1nccnc1N1CCC(N(C)C(=O)Cc2cnccc2)C1	COc1nccnc1N1CCC(N(C)C(=O)Cc2cnccc2)C1	AKOS025226731	AKOS025226731;N-[1-(3-methoxy-2-pyrazinyl)tetrahydro-1H-pyrrol-3-yl]-N-methyl-2-(3-pyridyl)acetamide;N-[1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]-N-methyl-2-(pyridin-3-yl)acetamide	327.169525	0.2622700000000002	positive	mcescaf	pluskal_nencka_mce_5000_K12_id
QMJOSAYUQNXDNE-UHFFFAOYSA-N	QMJOSAYUQNXDNE	O=C1CS(=O)(=O)N(Cc2cc(F)ccc2)c2c1scc2	O=C1CS(=O)(=O)N(Cc2cc(F)ccc2)c2c1scc2	1-(3-fluorobenzyl)-1H-thieno[3,2-c][1,2]thiazin-4(3H)-one 2,2-dioxide	1-(3-fluorobenzyl)-1H-thieno[3,2-c][1,2]thiazin-4(3H)-one 2,2-dioxide;1-[(3-Fluorophenyl)methyl]-2,2-dioxo-thieno[3,2-c]thiazin-4-one;BBL100056;MFCD28016080;STL511028;AKOS025212008;MS-20498;CS-0357755;AU-004/43508383;1370594-47-0	311.008613	1.92987	negative	mcescaf	pluskal_nencka_mce_5000_K12_id
NYKFEGWFBYXCJF-UHFFFAOYSA-N	NYKFEGWFBYXCJF	Fc1ccc(C2CCCN(CCN3CCCC3)c3c2ccc(F)c3)cc1	Fc1ccc(C2CCCN(CCN3CCCC3)c3c2ccc(F)c3)cc1	AE-641/00348032	AE-641/00348032;CHEMBL2094852;DNDI1417626;8-fluoro-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine;8-Fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-[2-(1-pyrrolidinyl)ethyl]-1H-1-benzazepine;8-fluoro-5-(4-fluorophenyl)-1-[2-(1-pyrrolidinyl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine;Row106154	356.206405	4.302670000000004	positive	mcescaf	pluskal_nencka_mce_5000_K12_id
MNISQXJSXTTWOZ-UHFFFAOYSA-N	MNISQXJSXTTWOZ	NC(=O)C1CCN(c2csc3c(cc(Cl)cc3)c2=O)CC1	NC(=O)C1CCN(c2csc3c(cc(Cl)cc3)c2=O)CC1	895799-58-3	895799-58-3;1-(6-chloro-4-oxo-4H-thiochromen-3-yl)piperidine-4-carboxamide;1-(6-chloro-4-oxothiochromen-3-yl)piperidine-4-carboxamide;AKOS002055633;CCG-190375;SR-01000909963;SR-01000909963-1;F2032-0171;Row78670	322.054276	2.707460000000001	both	mcescaf	pluskal_nencka_mce_5000_K13_id
SSILLNKKGHHWOP-UHFFFAOYSA-N	SSILLNKKGHHWOP	Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1	Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1	N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-iodophenoxy)acetamide	N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-iodophenoxy)acetamide;N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-iodophenoxy)acetamide;Oprea1_436002;STK959002;AKOS003766016;AK-968/14004696;Row153650	385.028725	1.4564899999999998	positive	mcescaf	pluskal_nencka_mce_5000_K13_id
RNKMIWQDRWSWCD-UHFFFAOYSA-N	RNKMIWQDRWSWCD	CC12CCC(C(=O)N(CNc3cc4c(cc3)c3ccccc3o4)C1=O)C2(C)C	CC12CCC(C(=O)N(CNc3cc4c(cc3)c3ccccc3o4)C1=O)C2(C)C	3-[(dibenzo[b,d]furan-3-ylamino)methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione	3-[(dibenzo[b,d]furan-3-ylamino)methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione;STK267789;AKOS000737138;AKOS022063779;CCG-342649;BRD-A84766664-001-01-7;3-[(dibenzofuran-3-ylamino)methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione;Row117185	376.178693	3.529250000000002	positive	mcescaf	pluskal_nencka_mce_5000_K13_id
ZKLPYXBVDMORDM-UHFFFAOYSA-N	ZKLPYXBVDMORDM	CC1(C)Cc2nc3c(cc2CO1)c(=O)n(-c1ccccc1)c(S)n3	CC1(C)Cc2nc3c(cc2CO1)c(=O)n(-c1ccccc1)c(S)n3	Row108635	Row108635	339.104148	2.984730000000002	both	mcescaf	pluskal_nencka_mce_5000_K13_id
BFCDTNYBVIEHQY-UHFFFAOYSA-N	BFCDTNYBVIEHQY	Cc1cc2c(cc1C)n1c(n2)SCC1CS(=O)(=O)c1ccc(Br)cc1	Cc1cc2c(cc1C)n1c(n2)SCC1CS(=O)(=O)c1ccc(Br)cc1	3-{[(4-bromophenyl)sulfonyl]methyl}-6,7-dimethyl-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazole	3-{[(4-bromophenyl)sulfonyl]methyl}-6,7-dimethyl-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazole;STK422298;AKOS005441977;AP-853/43445339;1-[(4-bromophenyl)sulfonylmethyl]-6,7-dimethyl-1,2-dihydro-[1,3]thiazolo[3,2-a]benzimidazole;3-{[(4-bromophenyl)sulfonyl]methyl}-6,7-dimethyl-2,3-dihydro[1,3]thiazolo[3,2-a][1,3]benzimidazole;4-bromophenyl (6,7-dimethyl-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazol-3-yl)methyl sulfone;Row222710	435.991482	3.782480000000003	both	mcescaf	pluskal_nencka_mce_5000_K13_id
ODERMLDHDHJZLH-UHFFFAOYSA-N	ODERMLDHDHJZLH	CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N1CCN(Cc2ccccc2)CC1	CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N1CCN(Cc2ccccc2)CC1	ethyl 4-(4-benzyl-1-piperazinyl)-6-chloro-8-methyl-3-quinolinecarboxylate	ethyl 4-(4-benzyl-1-piperazinyl)-6-chloro-8-methyl-3-quinolinecarboxylate;Oprea1_193339;AP-906/41641255;AKOS002242020;ethyl 4-(4-benzylpiperazin-1-yl)-6-chloro-8-methylquinoline-3-carboxylate;Row223201	423.171355	3.7223600000000014	positive	mcescaf	pluskal_nencka_mce_5000_K13_id
ZKXRBCJBJGCWTN-UHFFFAOYSA-N	ZKXRBCJBJGCWTN	CCOC(=O)c1ccc(NC(=O)CSc2ncnc(N3CCC(C(=O)NC4CC4)CC3)c2)cc1	CCOC(=O)c1ccc(NC(=O)CSc2ncnc(N3CCC(C(=O)NC4CC4)CC3)c2)cc1	ETHYL 4-[2-({6-[4-(CYCLOPROPYLCARBAMOYL)PIPERIDIN-1-YL]PYRIMIDIN-4-YL}SULFANYL)ACETAMIDO]BENZOATE	ETHYL 4-[2-({6-[4-(CYCLOPROPYLCARBAMOYL)PIPERIDIN-1-YL]PYRIMIDIN-4-YL}SULFANYL)ACETAMIDO]BENZOATE;AKOS005056457	483.194025	1.9551599999999991	both	mcescaf	pluskal_nencka_mce_5000_K13_id
XEEYOXAHXYCMEH-UHFFFAOYSA-N	XEEYOXAHXYCMEH	CN1CCC(O)(c2c(C(=O)c3c(C4(O)CCN(C)CC4)ccs3)scc2)CC1	CN1CCC(O)(c2c(C(=O)c3c(C4(O)CCN(C)CC4)ccs3)scc2)CC1	AKOS005167169	AKOS005167169;AU-059/43521749;bis[3-(4-hydroxy-1-methyl-4-piperidyl)-2-thienyl]methanone;Row239776	420.154135	2.6481600000000007	positive	mcescaf	pluskal_nencka_mce_5000_K13_id
JPGSCBYTWDKARV-UHFFFAOYSA-N	JPGSCBYTWDKARV	Cn1c(OCc2cc3c(cc2)OCO3)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C	Cn1c(OCc2cc3c(cc2)OCO3)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C	8-(1,3-benzodioxol-5-ylmethoxy)-1-(2-fluorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione	8-(1,3-benzodioxol-5-ylmethoxy)-1-(2-fluorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione;AKOS000662955;CCG-114160;8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione;EU-0014358;AO-343/41781104;Row198396	438.133948	1.80351	missing	mcescaf	pluskal_nencka_mce_5000_K14_id
ZDJQHJJLKOSBFH-UHFFFAOYSA-N	ZDJQHJJLKOSBFH	O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1	O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1	2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1-piperidinyl)acetamide	2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1-piperidinyl)acetamide;STK956304;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-piperidin-1-ylacetamide;AKOS003752405;AK-968/41171446;2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(piperidin-1-yl)acetamide;2-[5-CYCLOPROPYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-N-PIPERIDINOACETAMIDE;Row161727	316.151096	2.18698	both	mcescaf	pluskal_nencka_mce_5000_K14_id
WCARDDDMQORATQ-UHFFFAOYSA-N	WCARDDDMQORATQ	Cc1cc2c(cc1)c(=O)nc(Nc1nc(C)cc(-c3ccccc3)n1)[nH]2	Cc1cc2c(cc1)c(=O)nc(Nc1nc(C)cc(-c3ccccc3)n1)[nH]2	Row140436	Row140436	343.14331	2.9613500000000004	positive	mcescaf	pluskal_nencka_mce_5000_K14_id
XUIKPLJBRKPSNP-UHFFFAOYSA-N	XUIKPLJBRKPSNP	COCCn1ccc2c1cccc2OCC(=O)N1CCn2c(nnc2C(F)(F)F)C1	COCCn1ccc2c1cccc2OCC(=O)N1CCn2c(nnc2C(F)(F)F)C1	EiM08-38654	EiM08-38654;STL491396;AKOS032422653;AO-022/43512924;2-{[1-(2-METHOXYETHYL)-1H-INDOL-4-YL]OXY}-1-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-ETHANONE;2-{[1-(2-methoxyethyl)-1H-indol-4-yl]oxy}-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]ethanone;7-({[1-(2-methoxyethyl)-1H-indol-4-yl]oxy}acetyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine;Row194091	423.151824	1.3189499999999996	positive	mcescaf	pluskal_nencka_mce_5000_K14_id
OQGPPZFBERPVPM-PTXOJBNSSA-N	OQGPPZFBERPVPM	Cc1cc(C(=O)NN=Cc2coc3c(cc(Cl)cc3Cl)c2=O)cs1	Cc1cc(C(=O)N/N=C/c2coc3c(cc(Cl)cc3Cl)c2=O)cs1	N'-[(6,8-dichloro-4-oxo-4H-chromen-3-yl)methylene]-5-methyl-3-thiophenecarbohydrazide	N'-[(6,8-dichloro-4-oxo-4H-chromen-3-yl)methylene]-5-methyl-3-thiophenecarbohydrazide;STK449322;AKOS003294762;N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-5-methylthiophene-3-carboxamide;AK-968/41924804;N'-[(E)-(6,8-dichloro-4-oxo-4H-chromen-3-yl)methylidene]-5-methylthiophene-3-carbohydrazide;Row162746	379.978919	4.540960000000001	negative	mcescaf	pluskal_nencka_mce_5000_K14_id
AWZVLZLDXFNLKB-UHFFFAOYSA-N	AWZVLZLDXFNLKB	COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2	COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2	3-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]-6-methoxy-2H-chromen-2-one	3-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]-6-methoxy-2H-chromen-2-one;ChemDiv1_013020;Oprea1_025133;HMS623P18;3-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one;AKOS002104490;AQ-968/42007702;SR-01000554876;SR-01000554876-1;Row232257	357.114712	3.313130000000002	positive	mcescaf	pluskal_nencka_mce_5000_K14_id
KWQKKOFWRFGEID-UHFFFAOYSA-N	KWQKKOFWRFGEID	O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1	O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1	2380097-52-7	2380097-52-7;4-{pyrido[2,3-d]pyrimidin-4-yl}-1-[2-(trifluoromethyl)pyridin-4-yl]piperazin-2-one;AKOS040716180;4-Pyrido[2,3-d]pyrimidin-4-yl-1-[2-(trifluoromethyl)pyridin-4-yl]piperazin-2-one;Row66397	374.110294	1.0474499999999998	both	mcescaf	pluskal_nencka_mce_5000_K14_id
NPOCMNYZPUXYBS-UHFFFAOYSA-N	NPOCMNYZPUXYBS	COc1cccc(C2c3cc(OC)c(OC)c(OC)c3CCN2C(=O)C(F)(F)F)c1	COc1cccc(C2c3cc(OC)c(OC)c(OC)c3CCN2C(=O)C(F)(F)F)c1	5,6,7-trimethoxy-1-(3-methoxyphenyl)-2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline	5,6,7-trimethoxy-1-(3-methoxyphenyl)-2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoro-1-[5,6,7-trimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;AN-970/40920646;Row190221	425.145007	1.74363	missing	mcescaf	pluskal_nencka_mce_5000_K14_id
DXRVLDNKEDKSGR-UHFFFAOYSA-N	DXRVLDNKEDKSGR	COC(=O)N1CSC2(c3ccccc3-c3ccccc32)N1C(=O)OC	COC(=O)N1CSC2(c3ccccc3-c3ccccc32)N1C(=O)OC	dimethyl spiro[1,3,4-thiadiazolidine-2,9'-fluorene]-3,4-dicarboxylate	dimethyl spiro[1,3,4-thiadiazolidine-2,9'-fluorene]-3,4-dicarboxylate;dimethyl spiro[9H-fluorene-9,5'-[1,3,4]thiadiazolidine]-3,4-dicarboxylate;Row134258	356.083078	3.1347600000000018	missing	mcescaf	pluskal_nencka_mce_5000_K15_id
XSAJZPPJMRGVIJ-UHFFFAOYSA-N	XSAJZPPJMRGVIJ	CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1	CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1	2-{[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(diphenylmethyl)propanamide	2-{[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(diphenylmethyl)propanamide;Oprea1_159249;STK129262;AKOS005403040;2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide;AQ-088/42181266;2-{[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-benzhydrylpropanamide;Row229393	457.193631	3.955540000000002	both	mcescaf	pluskal_nencka_mce_5000_K15_id
MXYDYXARVIZWOH-UHFFFAOYSA-N	MXYDYXARVIZWOH	COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1	COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1	1171978-32-7	1171978-32-7;methyl 2-(2-(1-methyl-1H-indol-2-yl)thiazole-4-carboxamido)acetate;methyl 2-[[2-(1-methylindol-2-yl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-{[2-(1-methyl-1H-indol-2-yl)-1,3-thiazol-4-yl]formamido}acetate;AKOS024516645;VU0649783-1;SR-01000924199;SR-01000924199-1;F5655-0481;Row78556	329.083412	1.3414499999999998	positive	mcescaf	pluskal_nencka_mce_5000_K15_id
MXFADWBOQBSELT-UHFFFAOYSA-N	MXFADWBOQBSELT	CCOc1ccc(N2C=Nn3c(nnc3SC(C)C)C2)cc1	CCOc1ccc(N2C=Nn3c(nnc3SC(C)C)C2)cc1	ethyl 4-(3-(isopropylsulfanyl)[1,2,4]triazolo[3,4-f][1,2,4]triazin-7(8H)-yl)phenyl ether	ethyl 4-(3-(isopropylsulfanyl)[1,2,4]triazolo[3,4-f][1,2,4]triazin-7(8H)-yl)phenyl ether;AO-476/43407084;7-(4-ethoxyphenyl)-3-propan-2-ylsulfanyl-8H-[1,2,4]triazolo[3,4-f][1,2,4]triazine;Row204613	317.131031	1.98316	positive	mcescaf	pluskal_nencka_mce_5000_K15_id
KHKVXOXPQWMJRH-UHFFFAOYSA-N	KHKVXOXPQWMJRH	Cc1c(Cn2c(=O)n(C3CC3)c(=O)c3cc(F)c(F)cc32)nc(-c2ccccc2)o1	Cc1c(Cn2c(=O)n(C3CC3)c(=O)c3cc(F)c(F)cc32)nc(-c2ccccc2)o1	AKOS040713234	AKOS040713234;F6660-1999;Row104058	409.123798	4.669940000000004	positive	mcescaf	pluskal_nencka_mce_5000_K15_id
DLVHZCRCJQKXGD-UHFFFAOYSA-N	DLVHZCRCJQKXGD	O=C(NC1CC1)C1CN(c2c(C(F)(F)F)cccn2)CCO1	O=C(NC1CC1)C1CN(c2c(C(F)(F)F)cccn2)CCO1	N-cyclopropyl-4-[3-(trifluoromethyl)pyridin-2-yl]morpholine-2-carboxamide	N-cyclopropyl-4-[3-(trifluoromethyl)pyridin-2-yl]morpholine-2-carboxamide;2640959-38-0;AKOS040723900;F6752-4033;Row91905	315.119461	1.1488799999999997	positive	mcescaf	pluskal_nencka_mce_5000_K15_id
WJKAHFVGRBQPFU-UHFFFAOYSA-N	WJKAHFVGRBQPFU	c1nc2c(c(SCc3cc4c(cc3)OCO4)n1)c1c(CCCC1)s2	c1nc2c(c(SCc3cc4c(cc3)OCO4)n1)c1c(CCCC1)s2	356569-24-9	356569-24-9;1,3-benzodioxol-5-ylmethyl 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl sulfide;4-(1,3-benzodioxol-5-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;3-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5-tetraene;STK971128;AKOS001053863;EU-0005475;AF-399/13909107;SR-01000437931;SR-01000437931-1;Z20226644;F0745-0694;4-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine;4-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine;Row110236	356.06532	2.965720000000001	positive	mcescaf	pluskal_nencka_mce_5000_K15_id
QWBZSOUFJMXEQY-UHFFFAOYSA-N	QWBZSOUFJMXEQY	Fc1cc(F)c2nc(NC3CN(c4ccccn4)C3)sc2c1	Fc1cc(F)c2nc(NC3CN(c4ccccn4)C3)sc2c1	4,6-difluoro-N-[1-(pyridin-2-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine	4,6-difluoro-N-[1-(pyridin-2-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine;2415501-70-9;AKOS040722517;Row70461	318.075074	2.08056	negative	mcescaf	pluskal_nencka_mce_5000_K15_id
HESQLCIORTYLCJ-UHFFFAOYSA-N	HESQLCIORTYLCJ	Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1	Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1	2-{[4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dicyclohexylacetamide	2-{[4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dicyclohexylacetamide;STK114746;AKOS003664914;2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide;AN-698/41932494;Row188798	447.185959	4.410370000000004	both	mcescaf	pluskal_nencka_mce_5000_K16_id
LDKCWVAROPWUNH-UHFFFAOYSA-N	LDKCWVAROPWUNH	Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1	Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1	2380167-63-3	2380167-63-3;1-methyl-N-{[1-(morpholin-4-yl)cyclobutyl]methyl}-1H-pyrazole-4-sulfonamide;AKOS040702984;1-Methyl-N-[(1-morpholin-4-ylcyclobutyl)methyl]pyrazole-4-sulfonamide;Row60800	314.141262	-0.1547099999999996	both	mcescaf	pluskal_nencka_mce_5000_K16_id
OWYRLJKOGSJYAY-UHFFFAOYSA-N	OWYRLJKOGSJYAY	CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1	CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1	2380077-99-4	2380077-99-4;N-[(2-bromo-5-fluorophenyl)methyl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide;AKOS040713917;N-[(2-Bromo-5-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)acetamide;Row63011	325.022602	2.4394800000000005	positive	mcescaf	pluskal_nencka_mce_5000_K16_id
HKZDQZNGACWDFQ-UHFFFAOYSA-N	HKZDQZNGACWDFQ	Cn1cc(-c2cccs2)nc1CCNC(=O)c1cscc1	Cn1cc(-c2cccs2)nc1CCNC(=O)c1cscc1	1396863-96-9	1396863-96-9;N-(2-(1-methyl-4-(thiophen-2-yl)-1H-imidazol-2-yl)ethyl)thiophene-3-carboxamide;N-{2-[1-methyl-4-(thiophen-2-yl)-1H-imidazol-2-yl]ethyl}thiophene-3-carboxamide;AKOS024548071;VU0543731-1;F6287-0400;N-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]thiophene-3-carboxamide;Row85016	317.065654	2.6931600000000007	positive	mcescaf	pluskal_nencka_mce_5000_K16_id
IJVXYRMXDDZLJA-UHFFFAOYSA-N	IJVXYRMXDDZLJA	COC(=O)c1cccc(-c2ccc(C=Nc3c(C)[nH]nc3C)o2)c1	COC(=O)c1cccc(-c2ccc(C=Nc3c(C)[nH]nc3C)o2)c1	methyl 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)iminomethyl]furan-2-yl]benzoate	methyl 3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)iminomethyl]furan-2-yl]benzoate;methyl3-(5-{[(3,5-dimethyl-1H-pyrazol-4-yl)imino]methyl}-2-furyl)benzoate;347874-67-3;STK728426;AKOS000447079;AN-023/13436016;methyl 3-(5-{(E)-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]methyl}furan-2-yl)benzoate;Row165616	323.126991	2.8442700000000007	missing	mcescaf	pluskal_nencka_mce_5000_K16_id
JYTUEZIFQASGBF-UHFFFAOYSA-N	JYTUEZIFQASGBF	O=C(c1noc(-c2ccco2)c1)N(Cc1cocc1)Cc1cccs1	O=C(c1noc(-c2ccco2)c1)N(Cc1cocc1)Cc1cccs1	1421484-04-9	1421484-04-9;5-(furan-2-yl)-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)isoxazole-3-carboxamide;5-(furan-2-yl)-N-[(furan-3-yl)methyl]-N-[(thiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide;AKOS024556200;VU0548390-1;F6415-0888;5-(FURAN-2-YL)-N-(FURAN-3-YLMETHYL)-N-(THIOPHEN-2-YLMETHYL)-1,2-OXAZOLE-3-CARBOXAMIDE;Row90117	354.067428	3.8875500000000014	positive	mcescaf	pluskal_nencka_mce_5000_K16_id
KBLFAVITWZVKOR-UHFFFAOYSA-N	KBLFAVITWZVKOR	O=C(CSCCSCC(=O)c1ccc(F)cc1)c1ccc(F)cc1	O=C(CSCCSCC(=O)c1ccc(F)cc1)c1ccc(F)cc1	271772-52-2	271772-52-2;1-(4-fluorophenyl)-2-[(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}ethyl)sulfanyl]ethan-1-one;1-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanone;CCG-52313;AKOS005106929;JS-0721;AA-768/32246040;SR-01000641557-1;1-(4-fluorophenyl)-2-[(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}ethyl)sulfanyl]ethanone;Row104744	366.055978	4.387380000000003	negative	mcescaf	pluskal_nencka_mce_5000_K16_id
MBYNZIVHGKILFS-UHFFFAOYSA-N	MBYNZIVHGKILFS	COCCN(Cc1cocc1)S(=O)(=O)c1c(C)cc(C)c(C)c1	COCCN(Cc1cocc1)S(=O)(=O)c1c(C)cc(C)c(C)c1	1421498-89-6	1421498-89-6;N-(furan-3-ylmethyl)-N-(2-methoxyethyl)-2,4,5-trimethylbenzenesulfonamide;N-[(furan-3-yl)methyl]-N-(2-methoxyethyl)-2,4,5-trimethylbenzene-1-sulfonamide;AKOS024556117;VU0548329-1;F6415-0273;Row86202	337.134779	2.715310000000001	positive	mcescaf	pluskal_nencka_mce_5000_K16_id
AEYXDBIRJURKBA-UHFFFAOYSA-N	AEYXDBIRJURKBA	COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1	COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1	1676086-33-1	1676086-33-1;N-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-2,2-dimethyl-5-oxotetrahydro-3-furancarboxamide;EiM08-38274;STL423961;STL476675;AKOS025258971;AKOS027472882;AO-022/43513448;N-[(2Z)-4-(5-methoxy-2-methyl-1H-indol-3-yl)-1,3-thiazol-2(3H)-ylidene]-2,2-dimethyl-5-oxotetrahydrofuran-3-carboxamide;N-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-2,2-dimethyl-5-oxotetrahydrofuran-3-carboxamide;Row194365	399.125277	2.18245	both	mcescaf	pluskal_nencka_mce_5000_K17_id
MLARQDLTIVCLRN-UHFFFAOYSA-N	MLARQDLTIVCLRN	COc1ccc(SCC2CN(C)CCC2c2ccc(F)cc2)cc1	COc1ccc(SCC2CN(C)CCC2c2ccc(F)cc2)cc1	4-({[4-(4-fluorophenyl)-1-methyl-3-piperidinyl]methyl}sulfanyl)phenyl methyl ether	"4-({[4-(4-fluorophenyl)-1-methyl-3-piperidinyl]methyl}sulfanyl)phenyl methyl ether;MLS001180195;SMR000475870;AE-641/00605002;CHEMBL1740360;BDBM72795;cid_23723150;4-(4-fluorophenyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1-methylpiperidine;""4-(4-fluorophenyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1-methyl-piperidine;hydrochloride"";""4-(4-fluorophenyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride"";""4-(4-fluorophenyl)-3-[[(4-methoxyphenyl)thio]methyl]-1-methyl-piperidine;hydrochloride"";""4-(4-fluorophenyl)-3-[[(4-methoxyphenyl)thio]methyl]-1-methylpiperidine;hydrochloride"";Row106301"	345.156264	4.036770000000003	positive	mcescaf	pluskal_nencka_mce_5000_K17_id
JEJVVLKQKGDPOE-UHFFFAOYSA-N	JEJVVLKQKGDPOE	Cc1ccc(-n2nc3c(SCC#N)nnc(C)c3c2C)cc1	Cc1ccc(-n2nc3c(SCC#N)nnc(C)c3c2C)cc1	AO-476/43421092	AO-476/43421092;Row205359	309.104816	2.4658700000000007	positive	mcescaf	pluskal_nencka_mce_5000_K17_id
VXTPEHUUYGUKNS-UHFFFAOYSA-N	VXTPEHUUYGUKNS	Cc1c(F)cc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1	Cc1c(F)cc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1	AKOS021812536	AKOS021812536;1-[6-(dimethylamino)-4-pyrimidinyl]-N~4~-(3-fluoro-4-methylphenyl)-1H-imidazole-4-carboxamide;1-[6-(dimethylamino)pyrimidin-4-yl]-N-(3-fluoro-4-methylphenyl)-1H-imidazole-4-carboxamide	340.144787	1.36747	positive	mcescaf	pluskal_nencka_mce_5000_K17_id
RQYCIZCLNVUAOV-QYNFOATHSA-N	RQYCIZCLNVUAOV	O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(F)c(C(F)(F)F)c1	O=C(O)C1C(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@H]1O2	Row142748	Row142748	347.078071	2.22588	negative	mcescaf	pluskal_nencka_mce_5000_K17_id
CVBJWCJYJMMHGC-UHFFFAOYSA-N	CVBJWCJYJMMHGC	CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O	CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O	2-[4-(2-{[5-(4-chlorophenyl)-2-furoyl]amino}ethyl)phenoxy]-2-methylpropanoic acid	2-[4-(2-{[5-(4-chlorophenyl)-2-furoyl]amino}ethyl)phenoxy]-2-methylpropanoic acid;CBMicro_042581;Oprea1_004508;MLS000673451;SCHEMBL3523474;CHEMBL1327610;HMS2652N08;2-[4-[2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;SMR000298091;BIM-0042726.P001;AH-262/34398037;Row134899	427.11865	3.862650000000002	both	mcescaf	pluskal_nencka_mce_5000_K17_id
BJBAQYXVQFOBJL-UHFFFAOYSA-N	BJBAQYXVQFOBJL	O=C(CC1(n2cccc2)CCCCC1)N1CCN(Cc2cnccc2)CC1	O=C(CC1(n2cccc2)CCCCC1)N1CCN(Cc2cnccc2)CC1	1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[1-(1H-pyrrol-1-yl)cyclohexyl]ethanone	1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[1-(1H-pyrrol-1-yl)cyclohexyl]ethanone;EiM08-39150;STL493281;AKOS032421519;AO-022/43512674;1-(3-pyridinylmethyl)-4-{[1-(1H-pyrrol-1-yl)cyclohexyl]acetyl}piperazine;1-[4-(3-PYRIDYLMETHYL)PIPERAZINO]-2-[1-(1H-PYRROL-1-YL)CYCLOHEXYL]-1-ETHANONE;1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(1-pyrrol-1-ylcyclohexyl)ethanone;Row193961	366.241962	3.222290000000002	positive	mcescaf	pluskal_nencka_mce_5000_K17_id
YMFDETCUQCKWPD-UHFFFAOYSA-N	YMFDETCUQCKWPD	Cc1cc(C)c(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)cc1	Cc1cc(C)c(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)cc1	3-[(4-bromophenyl)sulfonyl]-N-(2,4-dimethylphenyl)benzenesulfonamide	3-[(4-bromophenyl)sulfonyl]-N-(2,4-dimethylphenyl)benzenesulfonamide;3-(4-bromophenyl)sulfonyl-N-(2,4-dimethylphenyl)benzenesulfonamide;AP-866/41546091;Row222821	478.986062	3.885480000000002	negative	mcescaf	pluskal_nencka_mce_5000_K17_id
YXDDQNQFFDGCFF-UHFFFAOYSA-N	YXDDQNQFFDGCFF	Cc1cc(C(=O)Nc2c(C(=O)N3CCC(C)CC3)[nH]c3c2cc(C)cc3)ccc1	Cc1cc(C(=O)Nc2c(C(=O)N3CCC(C)CC3)[nH]c3c2cc(C)cc3)ccc1	3-methyl-N-[5-methyl-2-(4-methylpiperidine-1-carbonyl)-1H-indol-3-yl]benzamide	3-methyl-N-[5-methyl-2-(4-methylpiperidine-1-carbonyl)-1H-indol-3-yl]benzamide;1029725-13-0;3-methyl-N-(5-methyl-2-(4-methylpiperidine-1-carbonyl)-1H-indol-3-yl)benzamide;AKOS002156467;F3398-5894;N-(2,4-difluorophenyl)-2-methyl-5-[5-(pyrrolidin-1-ylcarbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide;Row102662	389.210327	3.8812700000000016	both	mcescaf	pluskal_nencka_mce_5000_K18_id
GHZSPGZWEJTJBZ-PHQZTZODSA-N	GHZSPGZWEJTJBZ	Cc1cc(N2CC34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1	Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1	Row193318	Row193318	402.19032	-0.3273999999999977	positive	mcescaf	pluskal_nencka_mce_5000_K18_id
RFZYFWCGYCWCFZ-UHFFFAOYSA-N	RFZYFWCGYCWCFZ	Cn1c(=O)n(CC2CCCO2)c(=O)c2c1sc1c2cccn1	Cn1c(=O)n(CC2CCCO2)c(=O)c2c1sc1c2cccn1	AKOS040707965	AKOS040707965;F6617-5046;Row97693	317.083412	2.43184	positive	mcescaf	pluskal_nencka_mce_5000_K18_id
JSBUZJILPORBJV-UHFFFAOYSA-N	JSBUZJILPORBJV	CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1	CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1	N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)phenyl]-4-methylpentanamide	N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)phenyl]-4-methylpentanamide;STK913581;AKOS005642731;AO-365/43474365;Row202125	349.179027	3.8320500000000015	positive	mcescaf	pluskal_nencka_mce_5000_K18_id
AJMVYDIURQZFSI-UHFFFAOYSA-N	AJMVYDIURQZFSI	COc1cccc(-c2cc3c(s2)c(=O)n(C2CC2)c(SCCN2CCCC2)n3)c1	COc1cccc(-c2cc3c(s2)c(=O)n(C2CC2)c(SCCN2CCCC2)n3)c1	3-cyclopropyl-6-(3-methoxyphenyl)-2-{[2-(1-pyrrolidinyl)ethyl]sulfanyl}thieno[3,2-d]pyrimidin-4(3H)-one	3-cyclopropyl-6-(3-methoxyphenyl)-2-{[2-(1-pyrrolidinyl)ethyl]sulfanyl}thieno[3,2-d]pyrimidin-4(3H)-one;AO-476/43415719;3-cyclopropyl-6-(3-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)thieno[3,2-d]pyrimidin-4-one;Row204938	427.138819	4.177430000000004	positive	mcescaf	pluskal_nencka_mce_5000_K18_id
LWYJYNXQBBZLKF-UHFFFAOYSA-N	LWYJYNXQBBZLKF	Cc1c(C)c2c(cc1)c(CN1CCC(C(N)=O)CC1)cc(=O)o2	Cc1c(C)c2c(cc1)c(CN1CCC(C(N)=O)CC1)cc(=O)o2	851790-58-4	851790-58-4;1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide;1-((7,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl)piperidine-4-carboxamide;1-[(7,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxamide;MLS001233812;CHEMBL1575304;DTXSID001327740;HMS2896G09;STK606553;AKOS002290942;NCGC00279624-01;SMR000594915;AB00731097-01;AB00731097-07;Z44517255;F3385-4368;Row192717	314.163043	2.414480000000001	positive	mcescaf	pluskal_nencka_mce_5000_K18_id
UIXFMXGUDDLIJY-UHFFFAOYSA-N	UIXFMXGUDDLIJY	O=C(COc1cc(Cl)ccc1)NCCn1nc2CCCc2cc1=O	O=C(COc1cc(Cl)ccc1)NCCn1nc2CCCc2cc1=O	2-(3-chlorophenoxy)-N-(2-{3-oxo-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-2-yl}ethyl)acetamide	2-(3-chlorophenoxy)-N-(2-{3-oxo-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-2-yl}ethyl)acetamide;2034308-08-0;AKOS032468957;F6564-8224;2-(3-chlorophenoxy)-N-(2-(3-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridazin-2-yl)ethyl)acetamide;Row60293	347.103669	1.90866	positive	mcescaf	pluskal_nencka_mce_5000_K18_id
RJOLTERXKKLKFG-UHFFFAOYSA-N	RJOLTERXKKLKFG	CCc1nn(C)c(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)c1	CCc1nn(C)c(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)c1	2-(5-ethyl-2-methylpyrazol-3-yl)-5-[2-[[5-(5-ethyl-2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-oxadiazole	2-(5-ethyl-2-methylpyrazol-3-yl)-5-[2-[[5-(5-ethyl-2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-oxadiazole;2-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-5-[(2-{[5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethyl)sulfanyl]-1,3,4-oxadiazole;Row190173	446.130714	2.17732	positive	mcescaf	pluskal_nencka_mce_5000_K18_id
PHEULJATXTVEPB-UHFFFAOYSA-N	PHEULJATXTVEPB	Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2c(c3c(CCCC3)s2)c1=O	Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2c(c3c(CCCC3)s2)c1=O	N-{[(3-amino-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}-N'-benzylurea	N-{[(3-amino-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}-N'-benzylurea;AO-476/42169397;2-[(3-amino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(benzylcarbamoyl)acetamide;Row203991	443.108582	2.36803	positive	mcescaf	pluskal_nencka_mce_5000_K19_id
RATHKVVXEKBLAT-UHFFFAOYSA-N	RATHKVVXEKBLAT	COc1c(NS(=O)(=O)c2cc(Cl)c(Cl)cc2)cc(NC(=O)c2cnccc2)cc1	COc1c(NS(=O)(=O)c2cc(Cl)c(Cl)cc2)cc(NC(=O)c2cnccc2)cc1	N-(3-{[(3,4-dichlorophenyl)sulfonyl]amino}-4-methoxyphenyl)nicotinamide	N-(3-{[(3,4-dichlorophenyl)sulfonyl]amino}-4-methoxyphenyl)nicotinamide;AKOS002376088;N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]pyridine-3-carboxamide;AP-906/42850294;Row223869	451.016032	3.0637500000000006	both	mcescaf	pluskal_nencka_mce_5000_K19_id
FWACJXSHEZUCSG-UHFFFAOYSA-N	FWACJXSHEZUCSG	Cc1nc2c(cc(Cc3cc4c(cc3)nc(C)oc4=O)cc2)c(=O)o1	Cc1nc2c(cc(Cc3cc4c(cc3)nc(C)oc4=O)cc2)c(=O)o1	20006-47-7	20006-47-7;4H-3,1-Benzoxazin-4-one, 6,6'-methylenebis[2-methyl-;2-methyl-6-[(2-methyl-4-oxo-3,1-benzoxazin-6-yl)methyl]-3,1-benzoxazin-4-one;2-methyl-6-[(2-methyl-4-oxo-4H-3,1-benzoxazin-6-yl)methyl]-4H-3,1-benzoxazin-4-one;FWACJXSHEZUCSG-UHFFFAOYSA-N;ChemDiv2_003549;Oprea1_096839;Oprea1_330488;SCHEMBL692775;DTXSID60348117;HMS1379B07;STK391462;AKOS000601320;CCG-108023;IDI1_002264;EU-0073648;AG-690/09405006;SR-01000452214;SR-01000452214-1;6,6'-methanediylbis(2-methyl-4H-3,1-benzoxazin-4-one);Methane, bis(2-methyl-4-oxo-4H-3,1-benzoxazin-7-yl)-;Row123167	334.095357	3.621140000000002	missing	mcescaf	pluskal_nencka_mce_5000_K19_id
FFVVZOGIANMILR-UHFFFAOYSA-N	FFVVZOGIANMILR	COc1c(Cl)cc(OC)c(NCC(O)Cn2c3ccccc3c3ccccc32)c1	COc1c(Cl)cc(OC)c(NCC(O)Cn2c3ccccc3c3ccccc32)c1	2379996-19-5	2379996-19-5;1-(9H-carbazol-9-yl)-3-(4-chloro-2,5-dimethoxyanilino)-2-propanol;1-(9H-carbazol-9-yl)-3-[(4-chloro-2,5-dimethoxyphenyl)amino]propan-2-ol;AKOS040695390;AP-263/43532144;1-carbazol-9-yl-3-(4-chloro-2,5-dimethoxyanilino)propan-2-ol;Row218036	410.13972	2.775830000000001	both	mcescaf	pluskal_nencka_mce_5000_K19_id
XVWDQLCILRTQBS-UHFFFAOYSA-N	XVWDQLCILRTQBS	COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1	COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1	AKOS040713501	AKOS040713501;F6660-6005;Row103200	315.0707	2.945540000000001	both	mcescaf	pluskal_nencka_mce_5000_K19_id
NDDKYJXARNRGFO-UHFFFAOYSA-N	NDDKYJXARNRGFO	COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1(C)Cc2c(ccc(Cl)c2)C(=O)O1	COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1(C)Cc2c(ccc(Cl)c2)C(=O)O1	methyl 2-{[(6-chloro-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}-4,5-dimethoxybenzoate	methyl 2-{[(6-chloro-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}-4,5-dimethoxybenzoate;STK600836;AKOS005537627;methyl 2-[(6-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]-4,5-dimethoxybenzoate;AO-022/43454317;Row193240	433.09283	1.7845399999999998	positive	mcescaf	pluskal_nencka_mce_5000_K19_id
FHYJVEKYOPVUCC-UHFFFAOYSA-N	FHYJVEKYOPVUCC	O=C1c2c(cc(C3CCSCC3)cc2)CCc2c1ccs2	O=C1c2c(cc(C3CCSCC3)cc2)CCc2c1ccs2	7-tetrahydro-2H-thiopyran-4-yl-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one	7-tetrahydro-2H-thiopyran-4-yl-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one;CCG-286381;AE-641/00355044;12-(thian-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one;Row106163	314.079907	4.414750000000003	missing	mcescaf	pluskal_nencka_mce_5000_K19_id
BDMQYNIBEPKJBI-UHFFFAOYSA-N	BDMQYNIBEPKJBI	NC1=C(c2nc(=O)c3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)cc1	NC1=C(c2nc(=O)c3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)cc1	Row111460	Row111460	352.072703	2.32925	both	mcescaf	pluskal_nencka_mce_5000_K19_id
CRALQLRNLXHUMF-UHFFFAOYSA-N	CRALQLRNLXHUMF	Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C	Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C	3-{4,5-DIMETHYL-7-OXO-2-PHENYL-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL}-N-[(OXOLAN-2-YL)METHYL]PROPANAMIDE	3-{4,5-DIMETHYL-7-OXO-2-PHENYL-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL}-N-[(OXOLAN-2-YL)METHYL]PROPANAMIDE;AKOS021823603	395.19574	1.82746	both	mcescaf	pluskal_nencka_mce_5000_K20_id
ZCQQTZMBJZXKSZ-UHFFFAOYSA-N	ZCQQTZMBJZXKSZ	O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1	O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1	STK343077	STK343077;AKOS001620845;AKOS022075483;EU-0005359;SR-01000436694;SR-01000436694-1;[3-bromo-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl](piperidin-1-yl)methanone;[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;3-bromo-2-(1-piperidinylcarbonyl)-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine;Row154240	462.033679	4.503470000000003	both	mcescaf	pluskal_nencka_mce_5000_K20_id
NUKVEGQPBPOGDL-UHFFFAOYSA-N	NUKVEGQPBPOGDL	COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1	COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1	886906-65-6	886906-65-6;2-(2-((3,5-dimethoxybenzyl)sulfonyl)-1H-benzo[d]imidazol-1-yl)-1-(2,6-dimethylmorpholino)ethanone;2-{2-[(3,5-dimethoxyphenyl)methanesulfonyl]-1H-1,3-benzodiazol-1-yl}-1-(2,6-dimethylmorpholin-4-yl)ethan-1-one;AKOS024666109;F2640-0637;2-[2-[(3,5-dimethoxyphenyl)methylsulfonyl]benzimidazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone;Row90565	487.177707	1.1472400000000005	both	mcescaf	pluskal_nencka_mce_5000_K20_id
CEXHIAUUEJDSRO-UHFFFAOYSA-N	CEXHIAUUEJDSRO	O=c1oc(=O)n(Cc2cc(Cl)c(Cl)cc2)c2ccccc12	O=c1oc(=O)n(Cc2cc(Cl)c(Cl)cc2)c2ccccc12	1-(3,4-dichlorobenzyl)-2H-3,1-benzoxazine-2,4(1H)-dione	1-(3,4-dichlorobenzyl)-2H-3,1-benzoxazine-2,4(1H)-dione;Oprea1_030788;1-[(3,4-dichlorophenyl)methyl]-3,1-benzoxazine-2,4-dione;STL481348;AKOS001653632;AE-848/12530201;1-[(3,4-DICHLOROPHENYL)METHYL]-2,4-DIHYDRO-1H-3,1-BENZOXAZINE-2,4-DIONE;Row108214	320.995949	4.626450000000003	missing	mcescaf	pluskal_nencka_mce_5000_K20_id
MRDHINXMPHLEMU-UHFFFAOYSA-N	MRDHINXMPHLEMU	O=c1c(Cl)c(N2CCCCC2)cnn1-c1nc(Cl)ccc1	O=c1c(Cl)c(N2CCCCC2)cnn1-c1nc(Cl)ccc1	4-chloro-2-(6-chloro-2-pyridinyl)-5-(1-piperidinyl)-3(2H)-pyridazinone	4-chloro-2-(6-chloro-2-pyridinyl)-5-(1-piperidinyl)-3(2H)-pyridazinone;AI-204/41057318;4-chloro-2-(6-chloropyridin-2-yl)-5-piperidin-1-ylpyridazin-3-one;Row139464	324.054466	3.253870000000002	positive	mcescaf	pluskal_nencka_mce_5000_K20_id
INTUCUIERWENQE-UHFFFAOYSA-N	INTUCUIERWENQE	CCCCCOC(=O)COc1cc2c(cc1)c(=O)c(-c1ccccc1OC)co2	CCCCCOC(=O)COc1cc2c(cc1)c(=O)c(-c1ccccc1OC)co2	pentyl {[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate	pentyl {[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate;pentyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate;STK969851;AKOS002276451;AE-641/40793060;Row107444	396.157288	3.747430000000003	positive	mcescaf	pluskal_nencka_mce_5000_K20_id
KVBMEWKZWFPYCH-UHFFFAOYSA-N	KVBMEWKZWFPYCH	CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1	CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1	2-(4-chlorophenoxy)-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide	2-(4-chlorophenoxy)-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide;NSC611782;Cambridge id 7332424;MLS001219363;CHEMBL1887737;HMS2922D06;STK124908;AKOS000642643;NSC-611782;SMR000612321;AO-081/41933794;Z30259964;2-(4-Chloro-phenoxy)-2-methyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-propionamide;2-(4-chlorophenoxy)-2-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)propanamide;Row197856	352.191756	3.460390000000001	positive	mcescaf	pluskal_nencka_mce_5000_K20_id
APEJSCXHYCBLOF-UHFFFAOYSA-N	APEJSCXHYCBLOF	Cc1ccc(-c2c3nc(C)cc(N4CCN(c5nc(C)cc(C)n5)CC4)n3nc2C(F)(F)F)cc1	Cc1ccc(-c2c3nc(C)cc(N4CCN(c5nc(C)cc(C)n5)CC4)n3nc2C(F)(F)F)cc1	7-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine	7-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;1031654-94-0;HMS3462H19;STK954765;AKOS004925454;Z1172223078;4,6-dimethyl-2-{4-[5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}pyrimidine	481.220178	3.1363800000000017	positive	mcescaf	pluskal_nencka_mce_5000_K20_id
MKRBSGXFJLNULL-UHFFFAOYSA-N	MKRBSGXFJLNULL	CC(C)Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)n[nH]1	CC(C)Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)n[nH]1	STL511110	STL511110;AKOS037491068;AO-365/43511274;3-[(benzylsulfanyl)methyl]-6-[5-(2-methylpropyl)-1H-pyrazol-3-yl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;benzyl [6-(5-isobutyl-1H-pyrazol-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl sulfide;Row202950	384.119087	3.449440000000001	both	mcescaf	pluskal_nencka_mce_5000_K21_id
SWTPGOWCTFLPIB-UHFFFAOYSA-N	SWTPGOWCTFLPIB	Cn1cncc1CN1CCCC(COc2nccc(C#N)c2)C1	Cn1cncc1CN1CCCC(COc2nccc(C#N)c2)C1	2380169-68-4	2380169-68-4;2-({1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methoxy)pyridine-4-carbonitrile;2-[[1-[(3-Methylimidazol-4-yl)methyl]piperidin-3-yl]methoxy]pyridine-4-carbonitrile;AKOS040716729;Row58720	311.17461	1.4059499999999998	positive	mcescaf	pluskal_nencka_mce_5000_K21_id
PQUBMVUNOMDITM-UHFFFAOYSA-N	PQUBMVUNOMDITM	CCOC(=O)C1=C(c2ccccc2)c2c(ccc(Cl)c2)S(=O)(=O)N1C	CCOC(=O)C1=C(c2ccccc2)c2c(ccc(Cl)c2)S(=O)(=O)N1C	ethyl 6-chloro-2-methyl-1,1-dioxo-4-phenyl-2H-1lambda6,2-benzothiazine-3-carboxylate	ethyl 6-chloro-2-methyl-1,1-dioxo-4-phenyl-2H-1lambda6,2-benzothiazine-3-carboxylate;ethyl 6-chloro-2-methyl-4-phenyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide;950258-43-2;STL096178;AKOS001777072;CCG-126856;F6660-3180;Row104074	377.048857	3.0791700000000013	missing	mcescaf	pluskal_nencka_mce_5000_K21_id
LUVHZDMLEIJVDF-UHFFFAOYSA-N	LUVHZDMLEIJVDF	Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1	Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1	1014068-31-5	1014068-31-5;1-(3-fluorobenzyl)-3-((3-fluorobenzyl)oxy)-N-(4-methylthiazol-2-yl)-1H-pyrazole-4-carboxamide;3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxamide;3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide;AKOS024644895;F2382-0754;Row100906	440.111853	3.743960000000002	positive	mcescaf	pluskal_nencka_mce_5000_K21_id
CBNNSJCAKLCTIO-UHFFFAOYSA-N	CBNNSJCAKLCTIO	Clc1ccccc1Nc1c2c3c(CCC3)sc2ncn1	Clc1ccccc1Nc1c2c3c(CCC3)sc2ncn1	N-(2-chlorophenyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine	N-(2-chlorophenyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine;Oprea1_661682;STL041543;AKOS005695183;AK-249/14027056;N-(2-chlorophenyl)-N-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)amine;N-(2-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;Row142684	301.044046	3.277940000000002	positive	mcescaf	pluskal_nencka_mce_5000_K21_id
WRAUIRMADUUQKC-UHFFFAOYSA-N	WRAUIRMADUUQKC	Cc1nn(C(=O)CC(C)C)c(C)c1S(=O)(=O)N1CCCC1	Cc1nn(C(=O)CC(C)C)c(C)c1S(=O)(=O)N1CCCC1	HMS3516G11	HMS3516G11;AKOS021878310;F2065-0024;3,5-dimethyl-1-(3-methylbutanoyl)-4-(pyrrolidin-1-ylsulfonyl)-1H-pyrazole;1-(3,5-dimethyl-4-(pyrrolidin-1-ylsulfonyl)-1H-pyrazol-1-yl)-3-methylbutan-1-one;1-[3,5-dimethyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrazol-1-yl]-3-methylbutan-1-one	313.146013	1.7533100000000004	missing	mcescaf	pluskal_nencka_mce_5000_K21_id
XOFHBTJVXYRHLP-UHFFFAOYSA-N	XOFHBTJVXYRHLP	COc1cccc2c1N(S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)C=C2C	COc1cccc2c1N(S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)C=C2C	1-[(4-chlorophenyl)sulfonyl]-2,2,4-trimethyl-1,2-dihydro-8-quinolinyl methyl ether	1-[(4-chlorophenyl)sulfonyl]-2,2,4-trimethyl-1,2-dihydro-8-quinolinyl methyl ether;Oprea1_218718;Oprea1_408001;1-(4-chlorophenyl)sulfonyl-8-methoxy-2,2,4-trimethylquinoline;AG-690/37025114;Row131113	377.085242	3.733660000000003	positive	mcescaf	pluskal_nencka_mce_5000_K21_id
ORTGDACWUOSBME-UHFFFAOYSA-N	ORTGDACWUOSBME	O=C(CCC1CCCC1)N1CCCC(Oc2nccnc2)C1	O=C(CCC1CCCC1)N1CCCC(Oc2nccnc2)C1	2034473-59-9	2034473-59-9;3-cyclopentyl-1-(3-(pyrazin-2-yloxy)piperidin-1-yl)propan-1-one;3-cyclopentyl-1-[3-(pyrazin-2-yloxy)piperidin-1-yl]propan-1-one;AKOS025320491;F6491-0076;3-cyclopentyl-1-(3-pyrazin-2-yloxypiperidin-1-yl)propan-1-one;Row60223	303.194677	2.3543900000000004	positive	mcescaf	pluskal_nencka_mce_5000_K21_id
YMMXQVCKEYBTFL-UHFFFAOYSA-N	YMMXQVCKEYBTFL	Nc1ccccc1N1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	Nc1ccccc1N1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)phenylamine	2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)phenylamine;AR-434/43295524;2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)aniline;Row233066	386.156518	3.221340000000001	missing	mcescaf	pluskal_nencka_mce_5000_K22_id
FRFIRTOHMLAHSH-UHFFFAOYSA-N	FRFIRTOHMLAHSH	Clc1cccc(-c2nn3ccnc(N4CCN(Cc5cc6c(cc5)OCO6)CC4)c3c2)c1	Clc1cccc(-c2nn3ccnc(N4CCN(Cc5cc6c(cc5)OCO6)CC4)c3c2)c1	1-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]-4-[2-(3-CHLOROPHENYL)PYRAZOLO[1,5-A]PYRAZIN-4-YL]PIPERAZINE	1-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]-4-[2-(3-CHLOROPHENYL)PYRAZOLO[1,5-A]PYRAZIN-4-YL]PIPERAZINE;HMS3510A02;AKOS021946669	447.146203	2.146229999999999	positive	mcescaf	pluskal_nencka_mce_5000_K22_id
QQVPHEZKNAFFET-UHFFFAOYSA-N	QQVPHEZKNAFFET	Cn1nnnc1SCC(=O)Nc1nnc(SCc2cc(Cl)c(Cl)cc2)s1	Cn1nnnc1SCC(=O)Nc1nnc(SCc2cc(Cl)c(Cl)cc2)s1	N-{5-[(3,4-dichlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetamide	N-{5-[(3,4-dichlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetamide;STK119986;AKOS005400645;N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide;AQ-088/42013675;N-{5-[(3,4-dichlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide;Row229309	446.956426	2.7401600000000004	negative	mcescaf	pluskal_nencka_mce_5000_K22_id
ZHNXHWKPXABTRK-UHFFFAOYSA-N	ZHNXHWKPXABTRK	Cc1c(-c2nnc3sc(CCc4ccccc4)nn23)cco1	Cc1c(-c2nnc3sc(CCc4ccccc4)nn23)cco1	3-(2-methyl-3-furyl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	3-(2-methyl-3-furyl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;CHEMBL4225091;STK298230;AKOS000651969;CCG-305377;SDCCGSBI-0138873.P001;AO-365/43300730;3-(2-methylfuran-3-yl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3-(2-methylfuran-3-yl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row199921	310.088832	2.781060000000001	positive	mcescaf	pluskal_nencka_mce_5000_K22_id
NSINOBZBDRFJAN-UHFFFAOYSA-N	NSINOBZBDRFJAN	O=C1NCCC1(Sc1ccccc1)Sc1ccccc1	O=C1NCCC1(Sc1ccccc1)Sc1ccccc1	3,3-bis(phenylsulfanyl)-2-pyrrolidinone	3,3-bis(phenylsulfanyl)-2-pyrrolidinone;3,3-bis(phenylsulfanyl)pyrrolidin-2-one;AK-564/14607004;Row142722	301.059506	3.571180000000002	positive	mcescaf	pluskal_nencka_mce_5000_K22_id
ZPXLWCXGPFJYNJ-UHFFFAOYSA-N	ZPXLWCXGPFJYNJ	CCOc1ccccc1NC(=O)N(CCOC)Cc1cscc1	CCOc1ccccc1NC(=O)N(CCOC)Cc1cscc1	1226426-74-9	1226426-74-9;1-(2-ethoxyphenyl)-3-(2-methoxyethyl)-3-[(thiophen-3-yl)methyl]urea;3-(2-ethoxyphenyl)-1-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)urea;AKOS024522932;VU0524292-1;F5854-4914;Row86855	334.135114	2.929570000000001	positive	mcescaf	pluskal_nencka_mce_5000_K22_id
ZLGJCDUAAHQTKI-UHFFFAOYSA-N	ZLGJCDUAAHQTKI	O=c1[nH]c(NC2CCCCC2)nc2c1c(-c1ccccc1)cs2	O=c1[nH]c(NC2CCCCC2)nc2c1c(-c1ccccc1)cs2	2-(cyclohexylamino)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one	2-(cyclohexylamino)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one;2-(cyclohexylamino)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one;Row232981	325.124883	4.107040000000003	both	mcescaf	pluskal_nencka_mce_5000_K22_id
JWYXCBVKLJBFFZ-UHFFFAOYSA-N	JWYXCBVKLJBFFZ	Fc1cc2c(cc1)C(N1CCN(CCC3OCCCO3)CC1)Cc1c(ccc(Cl)c1)S2	Fc1cc2c(cc1)C(N1CCN(CCC3OCCCO3)CC1)Cc1c(ccc(Cl)c1)S2	1-(2-Chloro-7-fluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxan-2-yl)ethyl)piperazine	1-(2-Chloro-7-fluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxan-2-yl)ethyl)piperazine;JWYXCBVKLJBFFZ-UHFFFAOYSA-N;1-(2-chloro-7-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;AE-641/00348059;SCHEMBL10761064;AKOS005066079;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine;Row106156	462.154405	4.672760000000005	positive	mcescaf	pluskal_nencka_mce_5000_K22_id
MWFIPTRQWFICCC-UHFFFAOYSA-N	MWFIPTRQWFICCC	CCOC(=O)c1c(NC(=O)CN2CCc3ccccc32)sc2c1CCN(C(=O)OCC)C2	CCOC(=O)c1c(NC(=O)CN2CCc3ccccc32)sc2c1CCN(C(=O)OCC)C2	diethyl 2-[(2,3-dihydro-1H-indol-1-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate	diethyl 2-[(2,3-dihydro-1H-indol-1-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate;CCG-236845;diethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;AO-476/43380238;Row204409	457.167142	2.46054	positive	mcescaf	pluskal_nencka_mce_5000_L3_id
RKPGOMKWVSUSFA-UHFFFAOYSA-N	RKPGOMKWVSUSFA	Cc1ccc(C(=O)C(C)OC(=O)c2ncc(Br)cc2)cc1	Cc1ccc(C(=O)C(C)OC(=O)c2ncc(Br)cc2)cc1	1-(4-methylphenyl)-1-oxopropan-2-yl 5-bromopyridine-2-carboxylate	1-(4-methylphenyl)-1-oxopropan-2-yl 5-bromopyridine-2-carboxylate;825608-41-1;[1-(4-methylphenyl)-1-oxopropan-2-yl] 5-bromopyridine-2-carboxylate;AKOS001425246;AKOS016182591;AP-263/42874385;Z57704415;1-methyl-2-(4-methylphenyl)-2-oxoethyl 5-bromo-2-pyridinecarboxylate;Row213008	347.015705	3.416590000000002	positive	mcescaf	pluskal_nencka_mce_5000_L3_id
FUGXZDRQTPNBAF-UHFFFAOYSA-N	FUGXZDRQTPNBAF	Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1	Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1	AKOS005111174	AKOS005111174;Row170102	438.251858	2.7780200000000006	both	mcescaf	pluskal_nencka_mce_5000_L3_id
XQDFRNSGBXBAJU-UHFFFAOYSA-N	XQDFRNSGBXBAJU	CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CC(C)(CC)OC2	CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CC(C)(CC)OC2	ethyl 2-(benzylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate	ethyl 2-(benzylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;356587-54-7;CBMicro_017170;ChemDiv1_023705;HMS654F11;CCG-13201;STK829838;AKOS001637475;AKOS021995622;BIM-0017100.P001;AJ-292/40343161;SR-01000465318;SR-01000465318-1;ethyl 2-[(benzylcarbamothioyl)amino]-5-ethyl-5-methyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate;ETHYL 2-[(BENZYLCARBAMOTHIOYL)AMINO]-5-ETHYL-5-METHYL-4H,5H,7H-THIENO[2,3-C]PYRAN-3-CARBOXYLATE;ethyl 2-{[(benzylamino)carbothioyl]amino}-5-ethyl-5-methyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate;Row140740	418.138485	4.053350000000004	both	mcescaf	pluskal_nencka_mce_5000_L3_id
MMNZYSSLIPWUHG-UHFFFAOYSA-N	MMNZYSSLIPWUHG	CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C	CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C	N-[3-(acetylamino)-2,4-dimethylbenzyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide	N-[3-(acetylamino)-2,4-dimethylbenzyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide;Cambridge id 7012784;AO-080/41039431;AKOS003352583;N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide;Row195301	425.123169	3.761070000000003	both	mcescaf	pluskal_nencka_mce_5000_L3_id
YWXWFDYBBDSKAN-UHFFFAOYSA-N	YWXWFDYBBDSKAN	CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1	CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1	2-({5-[(4-methyl-1-piperidinyl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-1-(2-thienyl)ethanone	2-({5-[(4-methyl-1-piperidinyl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-1-(2-thienyl)ethanone;AO-476/43407202;2-[[5-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone;Row204682	337.091869	3.1205700000000016	positive	mcescaf	pluskal_nencka_mce_5000_L3_id
RHZGRIFZZUFRNF-UHFFFAOYSA-N	RHZGRIFZZUFRNF	CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCCC2=O	CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCCC2=O	ethyl 2-{[(diethylamino)acetyl]amino}-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate	ethyl 2-{[(diethylamino)acetyl]amino}-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;CCG-17883;STK280030;AKOS000530775;ethyl 2-[[2-(diethylamino)acetyl]amino]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;AH-262/08459024;ethyl 2-[(N,N-diethylglycyl)amino]-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Row134739	352.145678	2.17936	positive	mcescaf	pluskal_nencka_mce_5000_L3_id
GDTUFVKSVAKAGK-UHFFFAOYSA-N	GDTUFVKSVAKAGK	Fc1ccccc1CCNCc1cc(Oc2ncccn2)ccc1	Fc1ccccc1CCNCc1cc(Oc2ncccn2)ccc1	2-(2-fluorophenyl)-N-[3-(pyrimidin-2-yloxy)benzyl]ethanamine	2-(2-fluorophenyl)-N-[3-(pyrimidin-2-yloxy)benzyl]ethanamine;GDTUFVKSVAKAGK-UHFFFAOYSA-N;STK512490;AKOS001478397;AN-465/43421773;N-(2-fluorophenethyl)-N-[3-(2-pyrimidinyloxy)benzyl]amine;2-(2-fluorophenyl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine;N-[2-(2-fluorophenyl)ethyl]-N-[3-(2-pyrimidinyloxy)benzyl]amine;[2-(2-Fluorophenyl)ethyl]({[3-(pyrimidin-2-yloxy)phenyl]methyl})amine;Row182171	323.14339	2.706060000000001	positive	mcescaf	pluskal_nencka_mce_5000_L3_id
NBRLQKCSZSDIGJ-UHFFFAOYSA-N	NBRLQKCSZSDIGJ	Cc1ccccc1Oc1ncnc(-n2ncc3c2CCCC3=O)c1	Cc1ccccc1Oc1ncnc(-n2ncc3c2CCCC3=O)c1	1-[6-(2-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one	1-[6-(2-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one;1-[6-(2-methylphenoxy)-4-pyrimidinyl]-1,5,6,7-tetrahydro-4H-indazol-4-one;Row218552	320.127326	2.00306	positive	mcescaf	pluskal_nencka_mce_5000_L4_id
UMDQEMYYWXHTAJ-UHFFFAOYSA-N	UMDQEMYYWXHTAJ	CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1	CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1	1189944-15-7	1189944-15-7;4-ethoxy-1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide;4-ethoxy-1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide;4-ethoxy-1-(4-fluorophenyl)-N-[(thiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide;AKOS024494636;F5069-0190;Row80025	345.094726	2.6397600000000008	positive	mcescaf	pluskal_nencka_mce_5000_L4_id
MAXLGEAOXDOQQN-UHFFFAOYSA-N	MAXLGEAOXDOQQN	COc1cc2c(cc1)c(=O)c(C(=O)NCCc1cnc[nH]1)c[nH]2	COc1cc2c(cc1)c(=O)c(C(=O)NCCc1cnc[nH]1)c[nH]2	STL497125	STL497125;STL568885;AKOS027475128;AKOS037624989;AO-022/43514186;4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]-7-methoxy-3-quinolinecarboxamide;4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]-7-methoxyquinoline-3-carboxamide;N-[2-(1H-imidazol-4-yl)ethyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide;Row194753	312.12224	1.1319399999999995	both	mcescaf	pluskal_nencka_mce_5000_L4_id
HOIWUAKDGXLZDE-UHFFFAOYSA-N	HOIWUAKDGXLZDE	Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2	Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2	N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methyl-2-naphthalenesulfonamide	N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methyl-2-naphthalenesulfonamide;N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-methylnaphthalene-2-sulfonamide;1135260-83-1;AKOS033227565;AP-124/43383405;Z1274167178;Row210657	377.096476	2.892900000000002	both	mcescaf	pluskal_nencka_mce_5000_L4_id
SQUGJJIRURMMSN-UHFFFAOYSA-N	SQUGJJIRURMMSN	COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12	COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12	SMR000076010	SMR000076010;2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-3,4-dihydropyrimidin-4-one;CBKinase1_005977;CBKinase1_018377;MLS000097372;MLS002546336;CHEMBL1508848;HMS2364C13;STK202867;STK850033;AKOS002231530;AKOS005628837;NCGC00059285-02;2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}pyrimidin-4(3H)-one;SR-01000273588;SR-01000273588-1;BRD-K63387773-001-01-3;2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}pyrimidin-4-ol;2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}pyrimidin-4(3H)-one	427.088515	2.20164	both	mcescaf	pluskal_nencka_mce_5000_L4_id
SBSQLHXPQFMYTF-UHFFFAOYSA-N	SBSQLHXPQFMYTF	Cc1c(NC(=O)c2ccc(Br)o2)c2nsnc2cc1	Cc1c(NC(=O)c2ccc(Br)o2)c2nsnc2cc1	5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)furan-2-carboxamide	5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)furan-2-carboxamide;5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-furamide;CBMicro_007621;Oprea1_209725;SMSF0017747;STL089216;AKOS000466101;CB10085;BIM-0007570.P001;AN-465/14962022;SR-01000458235;SR-01000458235-1;Row176900	336.95206	2.689070000000001	missing	mcescaf	pluskal_nencka_mce_5000_L4_id
RECJGDYXLPYVCO-UHFFFAOYSA-N	RECJGDYXLPYVCO	COc1ccccc1CC(=O)NCc1cn(-c2cscc2)nn1	COc1ccccc1CC(=O)NCc1cn(-c2cscc2)nn1	2034532-92-6	2034532-92-6;2-(2-methoxyphenyl)-N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)acetamide;2-(2-methoxyphenyl)-N-{[1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl]methyl}acetamide;CHEMBL5009846;AKOS032468241;F6562-0271;2-(2-methoxyphenyl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide;Row70901	328.099397	1.4344599999999998	positive	mcescaf	pluskal_nencka_mce_5000_L4_id
LXRNLYYKXDJTQR-UHFFFAOYSA-N	LXRNLYYKXDJTQR	CC1(C)Nc2ccccc2N(CCC(=O)N2CCOCC2)C1=O	CC1(C)Nc2ccccc2N(CCC(=O)N2CCOCC2)C1=O	3,3-dimethyl-1-[3-(4-morpholinyl)-3-oxopropyl]-3,4-dihydro-2(1H)-quinoxalinone	3,3-dimethyl-1-[3-(4-morpholinyl)-3-oxopropyl]-3,4-dihydro-2(1H)-quinoxalinone;3,3-dimethyl-1-(3-morpholin-4-yl-3-oxopropyl)-4H-quinoxalin-2-one;314040-25-0;CBMicro_007044;Oprea1_310292;Oprea1_665803;MLS000109550;CHEMBL1526046;HMS2299H04;SMSF0011943;STK874321;AKOS000676349;CB09428;SMR000105492;BIM-0007153.P001;EU-0037980;AE-848/34077014;SR-01000225747;SR-01000225747-1;3,3-dimethyl-1-[3-(morpholin-4-yl)-3-oxopropyl]-3,4-dihydroquinoxalin-2(1H)-one;Row108985	317.173942	0.7113799999999999	positive	mcescaf	pluskal_nencka_mce_5000_L4_id
REVZUNXTTRAVSR-UHFFFAOYSA-N	REVZUNXTTRAVSR	Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1	Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1	Thiophene, 2,5-dimethyl-3,4-di[(1-piperidinyl)methyl]-	Thiophene, 2,5-dimethyl-3,4-di[(1-piperidinyl)methyl]-;REVZUNXTTRAVSR-UHFFFAOYSA-N;Oprea1_221923;STK668628;1-[[2,5-dimethyl-4-(piperidin-1-ylmethyl)thiophen-3-yl]methyl]piperidine;AKOS005591650;2,5-dimethyl-3,4-bispiperidinomethylthiophene;1,1'-[(2,5-dimethylthiene-3,4-diyl)dimethanediyl]dipiperidine;1-{[2,5-DIMETHYL-4-(PIPERIDINOMETHYL)-3-THIENYL]METHYL}PIPERIDINE;Row116741	306.21297	4.117900000000003	positive	mcescaf	pluskal_nencka_mce_5000_L5_id
RFACLUGOUWCHOR-UHFFFAOYSA-N	RFACLUGOUWCHOR	Cc1cc2c(cc1)n(S(=O)(=O)c1c(Cl)c(C)c(Cl)cc1)nn2	Cc1cc2c(cc1)n(S(=O)(=O)c1c(Cl)c(C)c(Cl)cc1)nn2	AKOS005140203	AKOS005140203;AP-263/43503371;1-[(2,4-dichloro-3-methylphenyl)sulfonyl]-5-methyl-1H-1,2,3-benzotriazole;Row217527	354.994903	2.9460900000000017	missing	mcescaf	pluskal_nencka_mce_5000_L5_id
IEVFKOZVGBBFDC-UHFFFAOYSA-N	IEVFKOZVGBBFDC	N#Cc1c(-c2cc3c(cc2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2	N#Cc1c(-c2cc3c(cc2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2	AO-476/43421035	AO-476/43421035;Row205320	344.079707	1.84488	both	mcescaf	pluskal_nencka_mce_5000_L5_id
VWDYYKPTKDZICP-UHFFFAOYSA-N	VWDYYKPTKDZICP	Clc1cnc(SCC#CCSc2ncc(Cl)cc2)cc1	Clc1cnc(SCC#CCSc2ncc(Cl)cc2)cc1	5-chloro-2-({4-[(5-chloro-2-pyridinyl)sulfanyl]-2-butynyl}sulfanyl)pyridine	5-chloro-2-({4-[(5-chloro-2-pyridinyl)sulfanyl]-2-butynyl}sulfanyl)pyridine;AI-204/15199009;5-chloro-2-[4-(5-chloropyridin-2-yl)sulfanylbut-2-ynylsulfanyl]pyridine;Row138443	339.966246	4.455180000000002	positive	mcescaf	pluskal_nencka_mce_5000_L5_id
WTCRACIGBWPZCE-UHFFFAOYSA-N	WTCRACIGBWPZCE	COc1ccc(Nc2c(S(=O)(=O)c3ccc(F)cc3)nc(-c3ccco3)o2)cc1	COc1ccc(Nc2c(S(=O)(=O)c3ccc(F)cc3)nc(-c3ccco3)o2)cc1	720673-05-2	720673-05-2;4-((4-fluorophenyl)sulfonyl)-2-(furan-2-yl)-N-(4-methoxyphenyl)oxazol-5-amine;4-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)-N-(4-methoxyphenyl)-1,3-oxazol-5-amine;4-(4-fluorobenzenesulfonyl)-2-(furan-2-yl)-N-(4-methoxyphenyl)-1,3-oxazol-5-amine;MLS000724815;CHEMBL1560310;HMS2606O13;KUC114156N;STL011586;AKOS002326275;KSC-415-001-;SMR000236968;Z57362732;F1790-0042;4-[(4-fluorophenyl)sulfonyl]-2-(furan-2-yl)-N-(4-methoxyphenyl)-1,3-oxazol-5-amine;Row113695	414.068571	2.839030000000001	both	mcescaf	pluskal_nencka_mce_5000_L5_id
YLCIMXHBQGOWEZ-UHFFFAOYSA-N	YLCIMXHBQGOWEZ	Cc1c(NC(=O)CS(=O)(=O)c2cccs2)cc(F)cc1	Cc1c(NC(=O)CS(=O)(=O)c2cccs2)cc(F)cc1	N-(5-fluoro-2-methylphenyl)-2-(thiophen-2-ylsulfonyl)acetamide	N-(5-fluoro-2-methylphenyl)-2-(thiophen-2-ylsulfonyl)acetamide;1021079-39-9;N-(5-FLUORO-2-METHYLPHENYL)-2-(THIOPHENE-2-SULFONYL)ACETAMIDE;STL094304;AKOS005722799;F2986-0103;N-(5-fluoro-2-methylphenyl)-2-thiophen-2-ylsulfonylacetamide;Row82978	313.024263	2.06469	negative	mcescaf	pluskal_nencka_mce_5000_L5_id
DCSAANTUNCFNMM-UHFFFAOYSA-N	DCSAANTUNCFNMM	CCN(CC)C1CC(=O)N(c2ccc(N3C(=O)CC(N(CC)CC)C3=O)cc2)C1=O	CCN(CC)C1CC(=O)N(c2ccc(N3C(=O)CC(N(CC)CC)C3=O)cc2)C1=O	3-(diethylamino)-1-{4-[3-(diethylamino)-2,5-dioxo-1-pyrrolidinyl]phenyl}-2,5-pyrrolidinedione	3-(diethylamino)-1-{4-[3-(diethylamino)-2,5-dioxo-1-pyrrolidinyl]phenyl}-2,5-pyrrolidinedione;AN-919/13953015;3-(diethylamino)-1-[4-[3-(diethylamino)-2,5-dioxopyrrolidin-1-yl]phenyl]pyrrolidine-2,5-dione;Row189642	414.226705	0.8727800000000006	missing	mcescaf	pluskal_nencka_mce_5000_L5_id
BRCLGPIAASQKSD-UHFFFAOYSA-N	BRCLGPIAASQKSD	CCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2c1cc(C)cc2	CCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2c1cc(C)cc2	1-AZEPANYL(1-BUTYL-7-METHYL-4,4-DIOXIDO-1H-4,1,2-BENZOTHIADIAZIN-3-YL)METHANONE	1-AZEPANYL(1-BUTYL-7-METHYL-4,4-DIOXIDO-1H-4,1,2-BENZOTHIADIAZIN-3-YL)METHANONE;AKOS021917738;3-(1-azepanylcarbonyl)-1-butyl-7-methyl-4lambda~6~,1,2-benzothiadiazine-4,4(1H)-dione	377.177313	2.5615900000000016	positive	mcescaf	pluskal_nencka_mce_5000_L5_id
AMIZSLDKPQGFGL-JVWAILMASA-N	AMIZSLDKPQGFGL	O=C(NN=Cc1ccc(Sc2nc3ccccc3c(=O)n2-c2ccccc2)o1)c1ccncc1	O=C(N/N=C/c1ccc(Sc2nc3ccccc3c(=O)n2-c2ccccc2)o1)c1ccncc1	N'-({5-[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]-2-furyl}methylene)isonicotinohydrazide	N'-({5-[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]-2-furyl}methylene)isonicotinohydrazide;AG-205/34687057;N-[(E)-[5-(4-oxo-3-phenylquinazolin-2-yl)sulfanylfuran-2-yl]methylideneamino]pyridine-4-carboxamide;Row117114	467.10521	4.2448200000000025	both	mcescaf	pluskal_nencka_mce_5000_L6_id
PJQCEVNIUBQTOI-UHFFFAOYSA-N	PJQCEVNIUBQTOI	COc1c(S(=O)(=O)N2CCOCC2)c2c(cc1)cc(S(=O)(=O)N1CCOCC1)cc2	COc1c(S(=O)(=O)N2CCOCC2)c2c(cc1)cc(S(=O)(=O)N1CCOCC1)cc2	1,6-bis(4-morpholinylsulfonyl)-2-naphthyl methyl ether	1,6-bis(4-morpholinylsulfonyl)-2-naphthyl methyl ether;Oprea1_407591;Oprea1_803629;STK981838;AQ-390/40898079;4,4'-[(2-methoxynaphthalene-1,6-diyl)disulfonyl]dimorpholine;4-(6-methoxy-5-morpholin-4-ylsulfonylnaphthalen-2-yl)sulfonylmorpholine;Row230426	456.102493	-0.2166499999999975	missing	mcescaf	pluskal_nencka_mce_5000_L6_id
JDZJPWWEJCVTPP-MTDXEUNCSA-N	JDZJPWWEJCVTPP	COc1ccc(C(=O)Oc2c(OC)ccc(C=NNC(=O)c3ccccc3-n3cccc3)c2)cc1	COc1ccc(C(=O)Oc2c(OC)ccc(/C=N/NC(=O)c3ccccc3-n3cccc3)c2)cc1	2-methoxy-5-[(E)-(2-{[2-(1H-pyrrol-1-yl)phenyl]carbonyl}hydrazinylidene)methyl]phenyl 4-methoxybenzoate	2-methoxy-5-[(E)-(2-{[2-(1H-pyrrol-1-yl)phenyl]carbonyl}hydrazinylidene)methyl]phenyl 4-methoxybenzoate;STL383329;AKOS024290315;[2-methoxy-5-[(E)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;AH-487/40686763;2-methoxy-5-{2-[2-(1H-pyrrol-1-yl)benzoyl]carbohydrazonoyl}phenyl 4-methoxybenzoate;2-METHOXY-5-({(E)-2-[2-(1H-PYRROL-1-YL)BENZOYL]HYDRAZONO}METHYL)PHENYL 4-METHOXYBENZOATE;Row135839	469.163771	2.736230000000001	missing	mcescaf	pluskal_nencka_mce_5000_L6_id
CXBSZUIGHMKXGG-UHFFFAOYSA-N	CXBSZUIGHMKXGG	O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1	O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1	SCHEMBL10558257	SCHEMBL10558257;1-cycloheptyl-3-(2,6-dichloropyridin-4-yl)urea;N-cycloheptyl-N'-(2,6-dichloro-4-pyridinyl)urea;Row142560	301.074868	3.852090000000002	both	mcescaf	pluskal_nencka_mce_5000_L6_id
BPEBNYFDGCDJMS-UHFFFAOYSA-N	BPEBNYFDGCDJMS	O=C(NCc1ccc(OC(F)(F)F)cc1)C1COCC(=O)N1Cc1cccs1	O=C(NCc1ccc(OC(F)(F)F)cc1)C1COCC(=O)N1Cc1cccs1	1421444-63-4	1421444-63-4;5-oxo-4-(thiophen-2-ylmethyl)-N-(4-(trifluoromethoxy)benzyl)morpholine-3-carboxamide;5-oxo-4-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-3-carboxamide;5-oxo-4-[(thiophen-2-yl)methyl]-N-{[4-(trifluoromethoxy)phenyl]methyl}morpholine-3-carboxamide;AKOS024552736;VU0546346-1;F6378-0374;Row73250	414.086113	2.11867	negative	mcescaf	pluskal_nencka_mce_5000_L6_id
MJDGIZAJURXOCK-UHFFFAOYSA-N	MJDGIZAJURXOCK	CCSC1=NC2(CCNCC2)N=C1c1ccc(C(C)(C)C)cc1	CCSC1=NC2(CCNCC2)N=C1c1ccc(C(C)(C)C)cc1	931937-43-8	931937-43-8;2-(4-tert-Butyl-phenyl)-3-ethylsulfanyl-1,4,8-triaza-spiro[4.5]deca-1,3-diene;AKOS001771745;F3411-1144;2-(4-(tert-butyl)phenyl)-3-(ethylthio)-1,4,8-triazaspiro[4.5]deca-1,3-diene;Row77742	329.192569	3.908680000000003	positive	mcescaf	pluskal_nencka_mce_5000_L6_id
SEFOZLUGDXSNAL-UHFFFAOYSA-N	SEFOZLUGDXSNAL	O=C(NCc1cc2ccccc2[nH]1)c1ccc(COc2ccccc2Cl)o1	O=C(NCc1cc2ccccc2[nH]1)c1ccc(COc2ccccc2Cl)o1	5-[(2-chlorophenoxy)methyl]-N-(1H-indol-2-ylmethyl)furan-2-carboxamide	5-[(2-chlorophenoxy)methyl]-N-(1H-indol-2-ylmethyl)furan-2-carboxamide;STK301961;AKOS005435345;5-[(2-chlorophenoxy)methyl]-N-(1H-indol-2-ylmethyl)-2-furamide;Row161703	380.09277	3.8683400000000026	both	mcescaf	pluskal_nencka_mce_5000_L6_id
GNASHUJXPMQFFB-UHFFFAOYSA-N	GNASHUJXPMQFFB	O=C(C1=NN(c2ccccc2)C2(SCC(=O)N2c2ccccc2)S1)c1cccs1	O=C(C1=NN(c2ccccc2)C2(SCC(=O)N2c2ccccc2)S1)c1cccs1	1,9-diphenyl-3-(2-thienylcarbonyl)-4,6-dithia-1,2,9-triazaspiro[4.4]non-2-en-8-one	1,9-diphenyl-3-(2-thienylcarbonyl)-4,6-dithia-1,2,9-triazaspiro[4.4]non-2-en-8-one;AP-982/40918896;4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one;Row229054	437.03264	4.073070000000003	positive	mcescaf	pluskal_nencka_mce_5000_L6_id
SDSYSMKJTLMPIK-UHFFFAOYSA-N	SDSYSMKJTLMPIK	CCOC(=O)c1c(C)c2c(-n3nc(C)cc3C)ncnc2s1	CCOC(=O)c1c(C)c2c(-n3nc(C)cc3C)ncnc2s1	ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate	ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;AKOS016380260;AO-476/41881206;ethyl 4-(3,5-dimethylpyrazol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;Row203871	316.099397	2.14169	positive	mcescaf	pluskal_nencka_mce_5000_L7_id
KHINSOBHNYHTSY-UHFFFAOYSA-N	KHINSOBHNYHTSY	O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1	O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1	N-(4-chlorophenyl)-N'-(2-{[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]sulfanyl}phenyl)urea	N-(4-chlorophenyl)-N'-(2-{[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]sulfanyl}phenyl)urea;AI-204/31697058;1-(4-chlorophenyl)-3-[2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylsulfanyl]phenyl]urea;Row138856	402.055339	4.528740000000001	both	mcescaf	pluskal_nencka_mce_5000_L7_id
TUCKYIHNAXUUCM-UHFFFAOYSA-N	TUCKYIHNAXUUCM	COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC	COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC	AQ-405/42300481	AQ-405/42300481;8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylic acid;8-methyl-3-[(3,4,5-trimethoxybenzoyl)oxy]-8-azabicyclo[3.2.1]octane-3-carboxylicacid;Row231467	379.163102	0.5072600000000014	both	mcescaf	pluskal_nencka_mce_5000_L7_id
DCWCUUNWRHRDQO-UHFFFAOYSA-N	DCWCUUNWRHRDQO	CN1CCN(CC2c3ccccc3C=Cc3ccccc32)CC1	CN1CCN(CC2c3ccccc3C=Cc3ccccc32)CC1	AM-814/41093244	AM-814/41093244;1-(5H-dibenzo[a,d]cyclohepten-5-ylmethyl)-4-methylpiperazine;Row164801	304.193949	3.330860000000002	positive	mcescaf	pluskal_nencka_mce_5000_L7_id
PFLJNYVYAMWVKE-KGENOOAVSA-N	PFLJNYVYAMWVKE	CN(C)c1ccc(C=NN(CCC#N)C2=NS(=O)(=O)c3ccccc23)cc1	CN(C)c1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc23)cc1	3-[(2E)-2-[4-(dimethylamino)benzylidene]-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazinyl]propanenitrile	3-[(2E)-2-[4-(dimethylamino)benzylidene]-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazinyl]propanenitrile;MLS001196396;SMR000556210;CHEMBL3196160;3-[(2E)-2-[4-(dimethylamino)benzylidene]-1-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazino]propanenitrile;STK129992;AKOS001672142;2-[2-{(E)-1-[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE}-1-(1,1-DIOXO-1H-1,2-BENZISOTHIAZOL-3-YL)HYDRAZINO]ETHYL CYANIDE;3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile;Row191016	381.125946	1.85324	missing	mcescaf	pluskal_nencka_mce_5000_L7_id
PPMXRTDASFJQDV-UHFFFAOYSA-N	PPMXRTDASFJQDV	CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1	CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1	3-(4-acetylphenyl)-2-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-4(3H)-quinazolinone	3-(4-acetylphenyl)-2-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-4(3H)-quinazolinone;AR-434/43294964;CHEMBL486106;SCHEMBL4402490;3-(4-acetylphenyl)-2-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]quinazolin-4-one;Row233025	390.115047	3.4733300000000016	both	mcescaf	pluskal_nencka_mce_5000_L7_id
GUABSLKYYMXAFG-UHFFFAOYSA-N	GUABSLKYYMXAFG	CCn1nc(C)c(NC(=O)c2cc(I)ccc2)c1C	CCn1nc(C)c(NC(=O)c2cc(I)ccc2)c1C	N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-iodobenzamide	N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-iodobenzamide;N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-iodobenzamide;STK316941;AKOS003762041;AK-968/40708954;Row158708	369.03381	2.8320000000000007	both	mcescaf	pluskal_nencka_mce_5000_L7_id
XVNKRZIRNFITEQ-UHFFFAOYSA-N	XVNKRZIRNFITEQ	O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl	O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl	1189499-51-1	1189499-51-1;2-(2-(4-bromophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-8-yl)-N-(2-chlorobenzyl)acetamide;2-[2-(4-bromophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-8-yl]-N-[(2-chlorophenyl)methyl]acetamide;2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[(2-chlorophenyl)methyl]acetamide;AKOS021717998;F3411-3638;Row91261	488.061466	3.020480000000001	both	mcescaf	pluskal_nencka_mce_5000_L7_id
VSFYEIARHRAQGF-UHFFFAOYSA-N	VSFYEIARHRAQGF	CCCn1ccc2c(c(C(=O)NCC3CCCCC3)c(C)s2)c1=O	CCCn1ccc2c(c(C(=O)NCC3CCCCC3)c(C)s2)c1=O	N-(CYCLOHEXYLMETHYL)-2-METHYL-4-OXO-5-PROPYL-4H,5H-THIENO[3,2-C]PYRIDINE-3-CARBOXAMIDE	N-(CYCLOHEXYLMETHYL)-2-METHYL-4-OXO-5-PROPYL-4H,5H-THIENO[3,2-C]PYRIDINE-3-CARBOXAMIDE;AKOS024445100	346.171499	4.453570000000004	positive	mcescaf	pluskal_nencka_mce_5000_L8_id
SCYKBRLUHHXLSU-UHFFFAOYSA-N	SCYKBRLUHHXLSU	CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1	CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1	2-chloro-6-ethoxy-4-(4-morpholinylcarbothioyl)phenol	2-chloro-6-ethoxy-4-(4-morpholinylcarbothioyl)phenol;STL354414;AKOS022109019;AP-970/42481490;2-chloro-6-ethoxy-4-(morpholin-4-ylcarbonothioyl)phenol;(3-chloro-5-ethoxy-4-hydroxyphenyl)(morpholin-4-yl)methanethione;(3-chloro-5-ethoxy-4-hydroxyphenyl)-morpholin-4-ylmethanethione;Row225499	301.053942	1.47247	negative	mcescaf	pluskal_nencka_mce_5000_L8_id
MVOOZPDUOMIHKA-UHFFFAOYSA-N	MVOOZPDUOMIHKA	CCCOc1c(OC)cc(-c2c(C#N)c(N3CCC(C)CC3)nc(SC)n2)cc1	CCCOc1c(OC)cc(-c2c(C#N)c(N3CCC(C)CC3)nc(SC)n2)cc1	MFCD08154858	MFCD08154858;AKOS001523810;4-(3-methoxy-4-propoxyphenyl)-6-(4-methylpiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile;4-(3-methoxy-4-propoxyphenyl)-6-(4-methyl-1-piperidinyl)-2-(methylsulfanyl)-5-pyrimidinecarbonitrile;4-(3-METHOXY-4-PROPOXYPHENYL)-6-(4-METHYLPIPERIDIN-1-YL)-2-(METHYLSULFANYL)PYRIMIDINE-5-CARBONITRILE;Row235047	412.193297	2.9227100000000013	positive	mcescaf	pluskal_nencka_mce_5000_L8_id
ZOSKHAQYLPBPOV-UHFFFAOYSA-N	ZOSKHAQYLPBPOV	CC1(C)CC(=O)c2c(-c3cnccc3)n(-c3ccccc3)nc2C1	CC1(C)CC(=O)c2c(-c3cnccc3)n(-c3ccccc3)nc2C1	6,6-dimethyl-2-phenyl-3-(3-pyridinyl)-2,5,6,7-tetrahydro-4H-indazol-4-one	6,6-dimethyl-2-phenyl-3-(3-pyridinyl)-2,5,6,7-tetrahydro-4H-indazol-4-one;6,6-dimethyl-2-phenyl-3-pyridin-3-yl-5,7-dihydroindazol-4-one;MFCD03785639;AKOS001694336;EU-0082681;AP-060/41942517;SR-01000085333;SR-01000085333-1;Row209385	317.152812	3.409950000000002	positive	mcescaf	pluskal_nencka_mce_5000_L8_id
JUYGUGZFNZDGHW-UHFFFAOYSA-N	JUYGUGZFNZDGHW	O=C(CC1CCCCC1)N1CCCSCC1CN1CCOCC1	O=C(CC1CCCCC1)N1CCCSCC1CN1CCOCC1	1421509-33-2	1421509-33-2;2-cyclohexyl-1-(3-(morpholinomethyl)-1,4-thiazepan-4-yl)ethanone;2-cyclohexyl-1-{3-[(morpholin-4-yl)methyl]-1,4-thiazepan-4-yl}ethan-1-one;F6400-1296;AKOS024553558;VU0546845-1;2-CYCLOHEXYL-1-[3-(MORPHOLIN-4-YLMETHYL)-1,4-THIAZEPAN-4-YL]ETHANONE;Row64669	340.218449	2.623100000000001	positive	mcescaf	pluskal_nencka_mce_5000_L8_id
WPZROIQXGYQBJB-UHFFFAOYSA-N	WPZROIQXGYQBJB	CCCOc1ccccc1NC(=NS(=O)(=O)c1ccc(C)cc1)Nc1nc(C)cc(C)n1	CCCOc1ccccc1NC(=NS(=O)(=O)c1ccc(C)cc1)Nc1nc(C)cc(C)n1	CBMicro_004582	CBMicro_004582;HMS3323H09;SMSF0018004;AKOS034455748;CB06864;1-(4,6-dimethylpyrimidin-2-yl)-2-(4-methylphenyl)sulfonyl-3-(2-propoxyphenyl)guanidine;N-(4,6-dimethylpyrimidin-2-yl)-N''-(4-methylbenzenesulfonyl)-N'-(2-propoxyphenyl)guanidine;Row140470	453.183461	2.9637900000000013	positive	mcescaf	pluskal_nencka_mce_5000_L8_id
RFPUDJTYKWVUIJ-UHFFFAOYSA-N	RFPUDJTYKWVUIJ	CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2	CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2	CCG-24111	CCG-24111;AKOS001688134;AKOS016313411;EU-0082859;ETHYL 6-METHYL-2-(2-{1,3,3-TRIMETHYL-6-AZABICYCLO[3.2.1]OCTAN-6-YL}ACETAMIDO)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE;ethyl 6-methyl-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-{[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Row223000	432.244664	4.343960000000004	positive	mcescaf	pluskal_nencka_mce_5000_L8_id
VKDNZSQLIOTCNE-UHFFFAOYSA-N	VKDNZSQLIOTCNE	O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2	O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2	AKOS000740604	AKOS000740604;AKOS008454184;2-oxo-N-(1H-1,2,4-triazol-5-yl)-1H-benzo[cd]indole-6-sulfonamide;2-oxo-N-(1H-1,2,4-triazol-5-yl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide;Row124081	315.04261	-0.0279600000000005	both	mcescaf	pluskal_nencka_mce_5000_L8_id
BPQLHNFWBGIOHV-PFIAIJIWSA-N	BPQLHNFWBGIOHV	CCOC(=O)N1CCN(C(=O)C2C3C=CC4(CN(c5nc6c(ccc(OC)c6)s5)C(=O)C24)O3)CC1	CCOC(=O)N1CCN(C(=O)C2C3C=C[C@]4(CN(c5nc6c(ccc(OC)c6)s5)C(=O)C24)O3)CC1	Row192444	Row192444	498.157306	0.6205600000000007	both	mcescaf	pluskal_nencka_mce_5000_L9_id
RCLLUEYANFPMSM-DEDYPNTBSA-N	RCLLUEYANFPMSM	O=C(NN=Cc1ccccn1)c1ccc(OC2CCCC2)cc1	O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1	STK429470	STK429470;AKOS003307540;4-(cyclopentyloxy)-N'-(2-pyridinylmethylene)benzohydrazide;4-cyclopentyloxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;4-(cyclopentyloxy)-N'-[(E)-pyridin-2-ylmethylidene]benzohydrazide;Row161145	309.147727	2.5950700000000007	both	mcescaf	pluskal_nencka_mce_5000_L9_id
XZKDANRXRGNKIL-UHFFFAOYSA-N	XZKDANRXRGNKIL	COC(=O)c1ccccc1NCn1nc(-c2ccccc2Br)oc1=S	COC(=O)c1ccccc1NCn1nc(-c2ccccc2Br)oc1=S	methyl 2-({[5-(2-bromophenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]methyl}amino)benzoate	methyl 2-({[5-(2-bromophenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]methyl}amino)benzoate;methyl 2-{[(5-(2-bromophenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl)methyl]amino}benzoate;STK753231;AKOS001701735;methyl 2-[[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methylamino]benzoate;AG-205/36266002;METHYL 2-({[5-(2-BROMOPHENYL)-2-SULFANYLIDENE-2,3-DIHYDRO-1,3,4-OXADIAZOL-3-YL]METHYL}AMINO)BENZOATE;Row117227	418.993924	3.675950000000002	missing	mcescaf	pluskal_nencka_mce_5000_L9_id
KMYYKMJGOSQHJN-UHFFFAOYSA-N	KMYYKMJGOSQHJN	CCOC(=O)CC(C)=Nc1n[nH]c(-c2ccc(Cl)cc2)c1	CCOC(=O)CC(C)=Nc1n[nH]c(-c2ccc(Cl)cc2)c1	ethyl 3-{[3-(4-chlorophenyl)-1H-pyrazol-5-yl]imino}butanoate	ethyl 3-{[3-(4-chlorophenyl)-1H-pyrazol-5-yl]imino}butanoate;Oprea1_416507;ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]imino]butanoate;AF-886/30525024;Row114009	305.093104	3.015070000000001	missing	mcescaf	pluskal_nencka_mce_5000_L9_id
XUFRHWPICGJUIO-UHFFFAOYSA-N	XUFRHWPICGJUIO	O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1	O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1	2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-N-[2-(4-morpholinyl)ethyl]acetamide	2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-N-[2-(4-morpholinyl)ethyl]acetamide;2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-[2-(morpholin-4-yl)ethyl]acetamide;SMR000074114;MLS000096785;MLS000115178;CHEMBL2137617;HMS2173N06;STK338772;AKOS000557510;AN-329/42286068;2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide;2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-[2-(4-morpholinyl)ethyl]acetamide;Row171678	444.12431	2.2992600000000003	both	mcescaf	pluskal_nencka_mce_5000_L9_id
OSEAPMFILKGYRR-UHFFFAOYSA-N	OSEAPMFILKGYRR	Cc1nc2ccccc2c(=O)n1-n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O	Cc1nc2ccccc2c(=O)n1-n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O	1-(2-methyl-4-oxo-3(4H)-quinazolinyl)-2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile	1-(2-methyl-4-oxo-3(4H)-quinazolinyl)-2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile;CHEMBL4990287;MFCD03084528;AKOS001657318;1-(2-methyl-4-oxoquinazolin-3-yl)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile;AP-060/40977323;SR-01000496475;SR-01000496475-1;1-(2-methyl-4-oxoquinazolin-3(4H)-yl)-2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile;Row209382	422.09906	4.562710000000003	positive	mcescaf	pluskal_nencka_mce_5000_L9_id
CZDUQEAXPDXVKR-UHFFFAOYSA-N	CZDUQEAXPDXVKR	c1ccc(N2CC3CCN(c4nc5ccccc5nc4)C3C2)nc1	c1ccc(N2CC3CCN(c4nc5ccccc5nc4)C3C2)nc1	2-[5-(pyridin-2-yl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]quinoxaline	2-[5-(pyridin-2-yl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]quinoxaline;2548978-74-9;AKOS040726897;F6761-7394;Row100784	317.164046	1.5502599999999995	positive	mcescaf	pluskal_nencka_mce_5000_L9_id
HZEUBQRRTOFTQI-RQZCQDPDSA-N	HZEUBQRRTOFTQI	Cc1ccc(CSCC(=O)NN=Cc2c(C)ccs2)cc1	Cc1ccc(CSCC(=O)N/N=C/c2c(C)ccs2)cc1	MLS000324755	MLS000324755;2-[(4-methylbenzyl)sulfanyl]-N'-[(3-methyl-2-thienyl)methylene]acetohydrazide;SMR000161217;cid_848056;CHEMBL3213958;BDBM39758;STL371347;AKOS003203410;2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide;AO-081/40681590;2-[(4-methylbenzyl)thio]-N-[(3-methyl-2-thienyl)methyleneamino]acetamide;2-[(4-methylbenzyl)sulfanyl]-N'-[(E)-(3-methylthiophen-2-yl)methylidene]acetohydrazide;2-[(4-methylphenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide;2-[(4-methylphenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methylideneamino]ethanamide;2-[(4-methylphenyl)methylthio]-N-[(3-methyl-2-thiophenyl)methylideneamino]acetamide;Row197117	318.086055	3.529600000000002	both	mcescaf	pluskal_nencka_mce_5000_L9_id
MBKCCNVJXUMYPE-UHFFFAOYSA-N	MBKCCNVJXUMYPE	Cc1ccc(-n2nc(C)c3c2nc(N(C)CC(=O)N2CCC4(CC2)OCCO4)s3)cc1	Cc1ccc(-n2nc(C)c3c2nc(N(C)CC(=O)N2CCC4(CC2)OCCO4)s3)cc1	AKOS021815045	AKOS021815045;1-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-{methyl[3-methyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl]amino}-1-ethanone;1-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2-{methyl[3-methyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl]amino}ethan-1-one	441.183461	1.7920799999999997	positive	mcescaf	pluskal_nencka_mce_5000_L10_id
ROEINBRSYLOVRH-UHFFFAOYSA-N	ROEINBRSYLOVRH	Cn1cnc2c1ncnc2N1CCCN(C2CCSCC2)CC1	Cn1cnc2c1ncnc2N1CCCN(C2CCSCC2)CC1	2379976-76-6	2379976-76-6;9-methyl-6-[4-(thian-4-yl)-1,4-diazepan-1-yl]-9H-purine;AKOS040719993;9-Methyl-6-[4-(thian-4-yl)-1,4-diazepan-1-yl]purine;Row57940	332.178316	0.9619699999999995	positive	mcescaf	pluskal_nencka_mce_5000_L10_id
ALPRNNHLTNJSAQ-JFMUQQRKSA-N	ALPRNNHLTNJSAQ	COc1cc(OC)c(C(C)=NN=C(C)c2c(OC)cc(OC)cc2)cc1	COc1cc(OC)c(/C(C)=N/N=C(\C)c2c(OC)cc(OC)cc2)cc1	1-(2,4-dimethoxyphenyl)ethanone [1-(2,4-dimethoxyphenyl)ethylidene]hydrazone	1-(2,4-dimethoxyphenyl)ethanone [1-(2,4-dimethoxyphenyl)ethylidene]hydrazone;MLS000701450;CHEMBL3207406;STK007077;AKOS000488065;SMR000224443;BIM-0014092.P001;AA-504/07219026;SR-01000198847;SR-01000198847-1;(1E,2E)-bis[1-(2,4-dimethoxyphenyl)ethylidene]hydrazine;(E)-1-(2,4-dimethoxyphenyl)-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]ethanimine;Row104365	356.173607	1.9951399999999992	positive	mcescaf	pluskal_nencka_mce_5000_L10_id
FLHDQVJJHKNHBY-UHFFFAOYSA-N	FLHDQVJJHKNHBY	OC(CNc1nc2ccccc2o1)c1ccc(-c2ccco2)s1	OC(CNc1nc2ccccc2o1)c1ccc(-c2ccco2)s1	2380043-82-1	2380043-82-1;2-[(1,3-benzoxazol-2-yl)amino]-1-[5-(furan-2-yl)thiophen-2-yl]ethan-1-ol;AKOS040719931;2-(1,3-Benzoxazol-2-ylamino)-1-[5-(furan-2-yl)thiophen-2-yl]ethanol;Row86569	326.072513	3.0510400000000013	both	mcescaf	pluskal_nencka_mce_5000_L10_id
ULSIKVJCJOGGJF-UHFFFAOYSA-N	ULSIKVJCJOGGJF	O=C(NCCCN1CC2CC1CS2)c1cc2ccccc2s1	O=C(NCCCN1CC2CC1CS2)c1cc2ccccc2s1	N-[3-(2-thia-5-azabicyclo[2.2.1]hept-5-yl)propyl]-1-benzothiophene-2-carboxamide	N-[3-(2-thia-5-azabicyclo[2.2.1]hept-5-yl)propyl]-1-benzothiophene-2-carboxamide;AU-059/43519094;N-[3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propyl]-1-benzothiophene-2-carboxamide;Row239710	332.101705	2.7277700000000014	positive	mcescaf	pluskal_nencka_mce_5000_L10_id
IWHOSFSEBGJYGR-UHFFFAOYSA-N	IWHOSFSEBGJYGR	Cc1ccc(SCCOCCN2CC(C)OC(C)C2)cc1	Cc1ccc(SCCOCCN2CC(C)OC(C)C2)cc1	2-(2,6-dimethyl-4-morpholinyl)ethyl 2-[(4-methylphenyl)sulfanyl]ethyl ether	2-(2,6-dimethyl-4-morpholinyl)ethyl 2-[(4-methylphenyl)sulfanyl]ethyl ether;AG-664/42673467;CHEMBL1621303;2,6-dimethyl-4-[2-[2-(4-methylphenyl)sulfanylethoxy]ethyl]morpholine;Row120443	309.17625	3.050200000000001	positive	mcescaf	pluskal_nencka_mce_5000_L10_id
WZVNIUUXWAOAMY-UHFFFAOYSA-N	WZVNIUUXWAOAMY	O=C1c2ccccc2C(=O)N1CN(CCc1ccc(F)cc1)CN1C(=O)c2ccccc2C1=O	O=C1c2ccccc2C(=O)N1CN(CCc1ccc(F)cc1)CN1C(=O)c2ccccc2C1=O	Oprea1_176291	Oprea1_176291;STK794895;AKOS001736614;CCG-343335;2-[[(1,3-dioxoisoindol-2-yl)methyl-[2-(4-fluorophenyl)ethyl]amino]methyl]isoindole-1,3-dione;AG-205/37179024;2,2'-({[2-(4-fluorophenyl)ethyl]imino}dimethanediyl)bis(1H-isoindole-1,3(2H)-dione);2-({[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl][2-(4-fluorophenyl)ethyl]amino}methyl)-1H-isoindole-1,3(2H)-dione;2-({[(1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)METHYL][2-(4-FLUOROPHENYL)ETHYL]AMINO}METHYL)-2,3-DIHYDRO-1H-ISOINDOLE-1,3-DIONE;2-{[[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl](4-fluorophenethyl)amino]methyl}-1H-isoindole-1,3(2H)-dione;Row118407	457.143784	2.9040500000000016	missing	mcescaf	pluskal_nencka_mce_5000_L10_id
FYWPHUYGVNYFIB-UHFFFAOYSA-N	FYWPHUYGVNYFIB	COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C	COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C	2-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline	"2-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;MLS001179534;SMR000476995;AM-814/41093239;CHEMBL1740602;SCHEMBL23054187;BDBM94522;cid_23723130;2-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline;SR-01000846282;SR-01000846282-2;""(Z)-2-butenedioic acid;2-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline"";""(Z)-but-2-enedioic acid;2-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline"";""2-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline;maleic acid"";Row164799"	345.149557	3.4300500000000023	positive	mcescaf	pluskal_nencka_mce_5000_L10_id
IQCHQQOYVBMFJH-UHFFFAOYSA-N	IQCHQQOYVBMFJH	O=C(Cc1cccs1)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1	O=C(Cc1cccs1)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1	1396628-45-7	1396628-45-7;1-(4-(trifluoromethyl)benzo[d]thiazol-2-yl)azetidin-3-yl 2-(thiophen-2-yl)acetate;[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-thiophen-2-ylacetate;1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl 2-(thiophen-2-yl)acetate;AKOS024551697;VU0545822-1;F6369-0491;Row88629	398.037054	3.4326500000000024	positive	mcescaf	pluskal_nencka_mce_5000_L11_id
BNGHVKDSJPPSAZ-VCHYOVAHSA-N	BNGHVKDSJPPSAZ	CC(=NNc1nc2c(CCCC2)s1)c1ccc(Cl)cc1	C/C(=N\Nc1nc2c(CCCC2)s1)c1ccc(Cl)cc1	4,5,6,7-tetrahydro-1,3-benzothiazol-2(3H)-one [1-(4-chlorophenyl)ethylidene]hydrazone	4,5,6,7-tetrahydro-1,3-benzothiazol-2(3H)-one [1-(4-chlorophenyl)ethylidene]hydrazone;CHEMBL3303988;AG-670/15650032;N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;Row121403	305.075346	3.9666600000000014	positive	mcescaf	pluskal_nencka_mce_5000_L11_id
YJPQDUDJUXMNSZ-UHFFFAOYSA-N	YJPQDUDJUXMNSZ	Cc1c(C#N)c(=O)n(NC(=S)NC(=O)CC(C)C)c(C)c1	Cc1c(C#N)c(=O)n(NC(=S)NC(=O)CC(C)C)c(C)c1	N-(3-cyano-4,6-dimethyl-2-oxo-1(2H)-pyridinyl)-N'-(3-methylbutanoyl)thiourea	N-(3-cyano-4,6-dimethyl-2-oxo-1(2H)-pyridinyl)-N'-(3-methylbutanoyl)thiourea;MLS000701536;CHEMBL1348417;HMS2553B06;STL063370;AKOS000497989;N-[(3-cyano-4,6-dimethyl-2-oxopyridin-1-yl)carbamothioyl]-3-methylbutanamide;SMR000228823;AN-329/42607761;N-[(3-cyano-4,6-dimethyl-2-oxopyridin-1(2H)-yl)carbamothioyl]-3-methylbutanamide;N-{[(3-cyano-4,6-dimethyl-2-oxopyridin-1(2H)-yl)amino]carbonothioyl}-3-methylbutanamide;Row172023	306.115047	2.06328	negative	mcescaf	pluskal_nencka_mce_5000_L11_id
KFMUDQJQPRHMTA-UHFFFAOYSA-N	KFMUDQJQPRHMTA	COC(=O)c1cc(CN2C=NS(=O)(=O)c3c2cc(C)cc3)c(OC)cc1	COC(=O)c1cc(CN2C=NS(=O)(=O)c3c2cc(C)cc3)c(OC)cc1	951541-06-3	951541-06-3;methyl 4-methoxy-3-[(6-methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-4-yl)methyl]benzoate;AKOS002106014;F3411-1923;methyl 4-methoxy-3-((6-methyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-4-yl)methyl)benzoate;Row81658	374.093643	1.4122600000000003	positive	mcescaf	pluskal_nencka_mce_5000_L11_id
JWPYJBSRYMQHIX-WOJGMQOQSA-N	JWPYJBSRYMQHIX	CC(=NNC(=O)CNc1c(C)c(Cl)ccc1)c1cccs1	C/C(=N\NC(=O)CNc1c(C)c(Cl)ccc1)c1cccs1	2-(3-chloro-2-methylanilino)-N'-[1-(2-thienyl)ethylidene]acetohydrazide	2-(3-chloro-2-methylanilino)-N'-[1-(2-thienyl)ethylidene]acetohydrazide;MLS000701405;CHEMBL3209380;STK076771;2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide;AKOS000488936;SMR000228695;AN-329/40613753;2-[(3-chloro-2-methylphenyl)amino]-N'-[(1E)-1-(thiophen-2-yl)ethylidene]acetohydrazide (non-preferred name);Row168727	321.070261	3.1721900000000023	both	mcescaf	pluskal_nencka_mce_5000_L11_id
GVHVJWBXLUCTBD-UHFFFAOYSA-N	GVHVJWBXLUCTBD	CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1	CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1	1189951-90-3	1189951-90-3;4-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-3-methyl-N-pentylbutanamide;4-(1,1-dioxo-2H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methyl-N-pentylbutanamide;AKOS004953993;VU0626991-1;F3407-4200;4-(1,1-dioxido-2H-benzo[e][1,2,4]thiadiazin-3-yl)-3-methyl-N-pentylbutanamide;4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methyl-N-pentylbutanamide;Row68762	351.161663	2.43338	both	mcescaf	pluskal_nencka_mce_5000_L11_id
IXXPZWRDAWWPQF-UHFFFAOYSA-N	IXXPZWRDAWWPQF	CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1	CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1	N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide	N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide;Oprea1_656335;STK428982;AKOS003289505;AKOS021773707;Row159952	309.187483	3.990380000000002	both	mcescaf	pluskal_nencka_mce_5000_L11_id
SOFDBWMASHNSBN-UHFFFAOYSA-N	SOFDBWMASHNSBN	CC(=O)Nc1cc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)ccc1	CC(=O)Nc1cc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)ccc1	N,N'-bis[3-(acetylamino)phenyl]cyclohexane-1,4-dicarboxamide	N,N'-bis[3-(acetylamino)phenyl]cyclohexane-1,4-dicarboxamide;STL069399;AKOS000504822;AN-329/43449031;1-N,4-N-bis(3-acetamidophenyl)cyclohexane-1,4-dicarboxamide;N~1~,N~4~-bis[3-(acetylamino)phenyl]-1,4-cyclohexanedicarboxamide;Row175199	436.211055	2.46456	both	mcescaf	pluskal_nencka_mce_5000_L11_id
NYDHQARAZXHTFQ-UHFFFAOYSA-N	NYDHQARAZXHTFQ	Cc1c(Br)c(-c2nnc(NCC(C)C)s2)nn1C	Cc1c(Br)c(-c2nnc(NCC(C)C)s2)nn1C	N-[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-yl]-N-isobutylamine	N-[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-yl]-N-isobutylamine;Oprea1_616747;STK968313;AKOS003754176;5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;AK-968/41171085;5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine;Row161644	329.030979	2.26208	positive	mcescaf	pluskal_nencka_mce_5000_L12_id
YQPXNFNTIAWHES-UHFFFAOYSA-N	YQPXNFNTIAWHES	COc1cccc(-c2cn(CC(=O)NCc3cc(C)c(C)cc3)nc2N2CCOCC2)c1	COc1cccc(-c2cn(CC(=O)NCc3cc(C)c(C)cc3)nc2N2CCOCC2)c1	1286711-51-0	1286711-51-0;N-(3,4-dimethylbenzyl)-2-(4-(3-methoxyphenyl)-3-morpholino-1H-pyrazol-1-yl)acetamide;N-[(3,4-dimethylphenyl)methyl]-2-[4-(3-methoxyphenyl)-3-(morpholin-4-yl)-1H-pyrazol-1-yl]acetamide;AKOS024486473;VU0627205-1;SR-01000919671;SR-01000919671-1;F3407-4670;N-[(3,4-dimethylphenyl)methyl]-2-[4-(3-methoxyphenyl)-3-morpholin-4-ylpyrazol-1-yl]acetamide;Row88096	434.231791	1.94137	both	mcescaf	pluskal_nencka_mce_5000_L12_id
CSWVXFIGVXUXTA-UHFFFAOYSA-N	CSWVXFIGVXUXTA	Cc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3c(C)cc(C)c(C)c3)c3ccccc32)cc1C	Cc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3c(C)cc(C)c(C)c3)c3ccccc32)cc1C	1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one	1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one;1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one;STK981884;AKOS001676237;AP-906/41639488;1,3-BIS(2,4,5-TRIMETHYLBENZENESULFONYL)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-2-ONE;Row223135	498.128314	4.054710000000004	missing	mcescaf	pluskal_nencka_mce_5000_L12_id
WSDKSGYGMMPUMJ-UHFFFAOYSA-N	WSDKSGYGMMPUMJ	Cc1nn(-c2nc(-c3cc4c(cc3)OCO4)cs2)c(NC(=O)C2CCCC2)c1	Cc1nn(-c2nc(-c3cc4c(cc3)OCO4)cs2)c(NC(=O)C2CCCC2)c1	1019096-70-8	1019096-70-8;N-{1-[4-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-1H-pyrazol-5-yl}cyclopentanecarboxamide;AKOS016390958;CCG-304059;F5030-1204;N-(1-(4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)cyclopentanecarboxamide;Row90835	396.125611	2.23145	positive	mcescaf	pluskal_nencka_mce_5000_L12_id
UCOHTFASGZGQDX-UHFFFAOYSA-N	UCOHTFASGZGQDX	Brc1ccc(C2C=C(c3cccs3)Nc3nncn32)cc1	Brc1ccc(C2C=C(c3cccs3)Nc3nncn32)cc1	5-(4-bromophenyl)-7-(thiophen-2-yl)-5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidine	5-(4-bromophenyl)-7-(thiophen-2-yl)-5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidine;STK024825;STL037615;AKOS003291531;AKOS005691007;AKOS022077185;5-(4-bromophenyl)-7-(2-thienyl)-5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidine;5-(4-bromophenyl)-7-(thiophen-2-yl)-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine;5-(4-bromophenyl)-7-thiophen-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine;Row162009	357.988779	3.668070000000002	both	mcescaf	pluskal_nencka_mce_5000_L12_id
ZLBVTIJABKXUEN-UHFFFAOYSA-N	ZLBVTIJABKXUEN	CCCNC(=O)CSc1c(C#N)c(C(F)(F)F)cc(-c2ccco2)n1	CCCNC(=O)CSc1c(C#N)c(C(F)(F)F)cc(-c2ccco2)n1	941001-68-9	941001-68-9;2-{[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-propylacetamide;STK922521;AKOS002332433;2-((3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)pyridin-2-yl)thio)-N-propylacetamide;VU0612243-1;F3358-0057;Row72707	369.075882	3.252930000000001	both	mcescaf	pluskal_nencka_mce_5000_L12_id
XEUBVXMEJOFAJW-UHFFFAOYSA-N	XEUBVXMEJOFAJW	CC(=O)Nc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccccc1Cl	CC(=O)Nc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccccc1Cl	N-[2-(2-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazol-3-yl]acetamide	N-[2-(2-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazol-3-yl]acetamide;N-(1-(2-chlorophenyl)-4-{[4-(2-hydroxyethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-5-yl)acetamide;Row209812	391.141117	0.6088700000000007	both	mcescaf	pluskal_nencka_mce_5000_L12_id
ORIQWMQUQSOYPP-UHFFFAOYSA-N	ORIQWMQUQSOYPP	O=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)c1ccc(F)cc1	O=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)c1ccc(F)cc1	N-({2-[(biphenyl-2-yloxy)acetyl]hydrazinyl}carbonothioyl)-4-fluorobenzamide	N-({2-[(biphenyl-2-yloxy)acetyl]hydrazinyl}carbonothioyl)-4-fluorobenzamide;4-fluoro-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide;STK121472;AKOS000494946;AN-329/41877049;N-({2-[([1,1'-biphenyl]-2-yloxy)acetyl]hydrazino}carbothioyl)-4-fluorobenzamide;Row171128	423.105291	2.31006	negative	mcescaf	pluskal_nencka_mce_5000_L12_id
BPVYBTSHATYFLX-UHFFFAOYSA-N	BPVYBTSHATYFLX	Cc1cc2c(cc1)oc1c(c2=O)C(c2cc(Br)ccc2)N(CC2CCCO2)C1=O	Cc1cc2c(cc1)oc1c(c2=O)C(c2cc(Br)ccc2)N(CC2CCCO2)C1=O	STK906819	STK906819;AKOS005182927;1-(3-bromophenyl)-7-methyl-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione;1-(3-bromophenyl)-7-methyl-2-(tetrahydrofuran-2-ylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione;1-(3-BROMOPHENYL)-7-METHYL-2-[(OXOLAN-2-YL)METHYL]-1H,2H,3H,9H-CHROMENO[2,3-C]PYRROLE-3,9-DIONE;Row193567	453.05757	4.840750000000004	missing	mcescaf	pluskal_nencka_mce_5000_L13_id
BQONTHSMNMRZIQ-UHFFFAOYSA-N	BQONTHSMNMRZIQ	CCCn1c(=O)c2c(cc(C(=O)NC3CCCC3)cc2)n2c(SCC(=O)NC(C)C)nnc12	CCCn1c(=O)c2c(cc(C(=O)NC3CCCC3)cc2)n2c(SCC(=O)NC(C)C)nnc12	1105201-87-3	1105201-87-3;N-cyclopentyl-5-oxo-1-({[(propan-2-yl)carbamoyl]methyl}sulfanyl)-4-propyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide;AKOS004965031;NCGC00682314-01;VU0615616-1;VU0615616-2;SR-01000919230;SR-01000919230-1;F3382-6318;N-cyclopentyl-1-((2-(isopropylamino)-2-oxoethyl)thio)-5-oxo-4-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide;N-cyclopentyl-1-{[2-(isopropylamino)-2-oxoethyl]thio}-5-oxo-4-propyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide;N-cyclopentyl-5-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide;Row88134	470.21001	2.837840000000001	both	mcescaf	pluskal_nencka_mce_5000_L13_id
QPCFXQAIJAXKDX-UHFFFAOYSA-N	QPCFXQAIJAXKDX	CCOC(=O)c1c(SC)[nH]n2c(=O)c3c(CCCC3)nc12	CCOC(=O)c1c(SC)[nH]n2c(=O)c3c(CCCC3)nc12	ethyl 2-(methylsulfanyl)-9-oxo-4,5,6,7,8,9-hexahydropyrazolo[5,1-b]quinazoline-3-carboxylate	ethyl 2-(methylsulfanyl)-9-oxo-4,5,6,7,8,9-hexahydropyrazolo[5,1-b]quinazoline-3-carboxylate;AT-417/43484899;ethyl 2-methylsulfanyl-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carboxylate;Row239158	307.099062	2.21354	both	mcescaf	pluskal_nencka_mce_5000_L13_id
UVWFKFHOSYUSIJ-UHFFFAOYSA-N	UVWFKFHOSYUSIJ	CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1	CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1	4-{5-[(1-ETHYL-1H-PYRAZOL-4-YL)SULFONYL]-4H,5H,6H,7H,8H-PYRAZOLO[1,5-A][1,4]DIAZEPIN-2-YL}PYRIDINE	4-{5-[(1-ETHYL-1H-PYRAZOL-4-YL)SULFONYL]-4H,5H,6H,7H,8H-PYRAZOLO[1,5-A][1,4]DIAZEPIN-2-YL}PYRIDINE;HMS3562C19;AKOS021800466	372.136845	1.2133599999999996	both	mcescaf	pluskal_nencka_mce_5000_L13_id
BALQLFHMRMGAIZ-UHFFFAOYSA-N	BALQLFHMRMGAIZ	Cc1c(S(=O)(=O)N2CCN(C)CC2)cc(-c2nnc(C(=O)N3CCCC3)o2)s1	Cc1c(S(=O)(=O)N2CCN(C)CC2)cc(-c2nnc(C(=O)N3CCCC3)o2)s1	1-METHYL-4-({2-METHYL-5-[5-(PYRROLIDINE-1-CARBONYL)-1,3,4-OXADIAZOL-2-YL]THIOPHEN-3-YL}SULFONYL)PIPERAZINE	1-METHYL-4-({2-METHYL-5-[5-(PYRROLIDINE-1-CARBONYL)-1,3,4-OXADIAZOL-2-YL]THIOPHEN-3-YL}SULFONYL)PIPERAZINE;HMS3554L02;AKOS021819911	425.119146	0.6811699999999994	positive	mcescaf	pluskal_nencka_mce_5000_L13_id
WWHJTHRTEUEZHH-UHFFFAOYSA-N	WWHJTHRTEUEZHH	Clc1c(Cl)cc(C2CC(c3ccco3)n3ncnc3N2)cc1	Clc1c(Cl)cc(C2CC(c3ccco3)n3ncnc3N2)cc1	5-(3,4-dichlorophenyl)-7-(2-furyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine	5-(3,4-dichlorophenyl)-7-(2-furyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine;577769-95-0;5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine;5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine;SMR000013926;5-(3,4-Dichloro-phenyl)-7-furan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine;MLS000076408;MLS000114907;CHEMBL1449430;HMS2333P15;STK988173;AKOS000641954;AKOS022093844;AE-848/42434756;Row109813	334.038816	3.834170000000002	positive	mcescaf	pluskal_nencka_mce_5000_L13_id
AHWONPJLHQVHGO-UHFFFAOYSA-N	AHWONPJLHQVHGO	CCN(CC)C(C)C(=O)Nc1c2CCCc2cc2c1CCC2	CCN(CC)C(C)C(=O)Nc1c2CCCc2cc2c1CCC2	2-(diethylamino)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide	2-(diethylamino)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide;AE-641/30117053;CHEMBL1625420;AKOS005066002;NCGC00247127-01;Row107172	300.220164	2.7333500000000006	positive	mcescaf	pluskal_nencka_mce_5000_L13_id
XBJZFAUERUTQRQ-UHFFFAOYSA-N	XBJZFAUERUTQRQ	O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1	O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1	1400540-11-5	1400540-11-5;1-{[1-(2-fluorophenyl)-1H-1,2,3-triazol-5-yl]methyl}piperidine-4-carboxylic acid;1-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid;1-([1-(2-Fluorophenyl)-1h-1,2,3-triazol-5-yl]methyl)piperidine-4-carboxylic acid;1-((1-(2-Fluorophenyl)-1H-1,2,3-triazol-5-yl)methyl)piperidine-4-carboxylic acid;1-((1-(2-Fluorophenyl)-1H-1,2,3-triazol-5-yl)methyl)piperidine-4-carboxylicacid;STL192413;AKOS022061359;BS-3025;F6660-4035;Row94941	304.133554	1.4582799999999996	both	mcescaf	pluskal_nencka_mce_5000_L13_id
GXKOZRMTQADUDO-UHFFFAOYSA-N	GXKOZRMTQADUDO	CC1=C(C(=O)Nc2cnccc2)C(c2cnccc2)n2nc(SCc3ccccc3Cl)nc2N1	CC1=C(C(=O)Nc2cnccc2)C(c2cnccc2)n2nc(SCc3ccccc3Cl)nc2N1	2-[(2-chlorobenzyl)sulfanyl]-5-methyl-N,7-di(3-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide	2-[(2-chlorobenzyl)sulfanyl]-5-methyl-N,7-di(3-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide;Oprea1_678093;AKOS001492423;AP-906/42126869;2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N,7-dipyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide;2-{[(2-CHLOROPHENYL)METHYL]SULFANYL}-5-METHYL-N,7-BIS(PYRIDIN-3-YL)-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-6-CARBOXAMIDE;Row223527	489.113857	3.9627500000000015	both	mcescaf	pluskal_nencka_mce_5000_L14_id
OXTLGYCZPUEKQG-UHFFFAOYSA-N	OXTLGYCZPUEKQG	Cc1cc2c(cc1)OCCN2C(=O)COC(=O)c1ccc(C)s1	Cc1cc2c(cc1)OCCN2C(=O)COC(=O)c1ccc(C)s1	1794931-54-6	1794931-54-6;2-(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl 5-methylthiophene-2-carboxylate;[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate;2-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl 5-methylthiophene-2-carboxylate;2-(6-methyl-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)-2-oxoethyl 5-methylthiophene-2-carboxylate;STL195222;AKOS025269811;F6609-4123;Row81312	331.087829	1.94019	positive	mcescaf	pluskal_nencka_mce_5000_L14_id
BIZAVDBSYQQDLP-UHFFFAOYSA-N	BIZAVDBSYQQDLP	O=C(c1cc2ccccc2cc1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12	O=C(c1cc2ccccc2cc1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12	3-(2-naphthoyl)-1,5-diphenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(1H)-one	3-(2-naphthoyl)-1,5-diphenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(1H)-one;3-(naphthalene-2-carbonyl)-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;AP-982/41090416;Row229068	442.142976	4.509210000000004	positive	mcescaf	pluskal_nencka_mce_5000_L14_id
QMOTVWUMHZXFRY-UHFFFAOYSA-N	QMOTVWUMHZXFRY	O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12	O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12	Row105925	Row105925	309.136493	3.2827400000000013	both	mcescaf	pluskal_nencka_mce_5000_L14_id
OTQIJVBDFSIBKN-UHFFFAOYSA-N	OTQIJVBDFSIBKN	COCc1nn2c(-c3ccc(Br)s3)ccnc2n1	COCc1nn2c(-c3ccc(Br)s3)ccnc2n1	7-(5-bromothiophen-2-yl)-2-(methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidine	7-(5-bromothiophen-2-yl)-2-(methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidine;7-(5-BROMOTHIOPHEN-2-YL)-2-(METHOXYMETHYL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE;EiM08-32578;STL424207;AKOS016383148;NCGC00424250-01;AO-022/43512500;7-(5-bromo-2-thienyl)-2-(methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidine;Row193868	323.968044	2.11276	positive	mcescaf	pluskal_nencka_mce_5000_L14_id
TYYRDTKMJAIYOM-UHFFFAOYSA-N	TYYRDTKMJAIYOM	COc1cccc(CS(=O)(=O)C2C(C)CC(C)(C)CC2O)c1	COc1cccc(CS(=O)(=O)C2C(C)CC(C)(C)CC2O)c1	2-[(3-methoxybenzyl)sulfonyl]-3,5,5-trimethylcyclohexanol	2-[(3-methoxybenzyl)sulfonyl]-3,5,5-trimethylcyclohexanol;2-[(3-methoxyphenyl)methylsulfonyl]-3,5,5-trimethylcyclohexan-1-ol;AO-801/41077313;Row207391	326.15518	2.27848	missing	mcescaf	pluskal_nencka_mce_5000_L14_id
LFMOJBZFRJHJLR-UHFFFAOYSA-N	LFMOJBZFRJHJLR	Cc1c(OCC(=O)Nc2cccc(NC(=O)COc3c(C)cccc3C)c2)c(C)ccc1	Cc1c(OCC(=O)Nc2cccc(NC(=O)COc3c(C)cccc3C)c2)c(C)ccc1	2-(2,6-dimethylphenoxy)-N-(3-{[(2,6-dimethylphenoxy)acetyl]amino}phenyl)acetamide	2-(2,6-dimethylphenoxy)-N-(3-{[(2,6-dimethylphenoxy)acetyl]amino}phenyl)acetamide;AN-652/43163403;2-(2,6-dimethylphenoxy)-N-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]phenyl]acetamide;Row187159	432.204907	3.0504000000000024	both	mcescaf	pluskal_nencka_mce_5000_L14_id
BRJJOGVEWQKOJE-UHFFFAOYSA-N	BRJJOGVEWQKOJE	CCCCCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCCC	CCCCCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCCC	pentyl 6-methyl-4-[2-(propyloxy)phenyl]-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	pentyl 6-methyl-4-[2-(propyloxy)phenyl]-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;AKOS000637597;pentyl 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate;AG-690/33478043;Row129901	376.182064	3.4844800000000022	positive	mcescaf	pluskal_nencka_mce_5000_L14_id
RBLIYAYJOXQORG-UHFFFAOYSA-N	RBLIYAYJOXQORG	O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nnc(N3CCOCC3)cc2)CC1	O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nnc(N3CCOCC3)cc2)CC1	347356-13-2	347356-13-2;4-(6-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}pyridazin-3-yl)morpholine;SMR000071016;4-(6-(4-((4-chlorophenyl)sulfonyl)piperazin-1-yl)pyridazin-3-yl)morpholine;4-[6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine;4-{6-[4-(4-CHLOROBENZENESULFONYL)PIPERAZIN-1-YL]PYRIDAZIN-3-YL}MORPHOLINE;4-(6-{4-[(4-chlorophenyl)sulfonyl]-1-piperazinyl}-3-pyridazinyl)morpholine;Cambridge id 6533849;Oprea1_846442;MLS000062209;MLS002540679;CHEMBL1302736;HMS2363E07;STK020581;AKOS000622736;AB00109756-01;AN-465/15401036;BRD-K76615533-001-08-8;F0918-1213;Row177028	423.113188	0.6082699999999996	positive	mcescaf	pluskal_nencka_mce_5000_L15_id
ONFSWZFDUPLOPP-UHFFFAOYSA-N	ONFSWZFDUPLOPP	O=C(Cn1nc2c(=O)n(-c3cc(F)ccc3)ccn2c1=O)NC1CCCCC1	O=C(Cn1nc2c(=O)n(-c3cc(F)ccc3)ccn2c1=O)NC1CCCCC1	AKOS040713192	AKOS040713192;F6660-1716;Row100441	385.155018	2.630460000000001	both	mcescaf	pluskal_nencka_mce_5000_L15_id
NEWXZLFUHRASHG-MFKUBSTISA-N	NEWXZLFUHRASHG	COc1c(C=NNC(=O)CCC(=O)Nc2c(C)ccc(C)c2)c2ccccc2cc1	COc1c(/C=N/NC(=O)CCC(=O)Nc2c(C)ccc(C)c2)c2ccccc2cc1	N-(2,5-dimethylphenyl)-4-{2-[(2-methoxy-1-naphthyl)methylene]hydrazino}-4-oxobutanamide	N-(2,5-dimethylphenyl)-4-{2-[(2-methoxy-1-naphthyl)methylene]hydrazino}-4-oxobutanamide;STK086637;AKOS000489021;N-(2,5-dimethylphenyl)-N'-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]butanediamide;AN-329/15535024;N-(2,5-dimethylphenyl)-4-{(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl}-4-oxobutanamide;Row167705	403.189592	2.898670000000001	both	mcescaf	pluskal_nencka_mce_5000_L15_id
OAQZUKJEPUGRRP-UHFFFAOYSA-N	OAQZUKJEPUGRRP	Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1	Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1	3-[3-({[5-(4-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL]SULFANYL}METHYL)-1,2,4-OXADIAZOL-5-YL]-N-(1,3-THIAZOL-2-YL)PROPANAMIDE	3-[3-({[5-(4-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL]SULFANYL}METHYL)-1,2,4-OXADIAZOL-5-YL]-N-(1,3-THIAZOL-2-YL)PROPANAMIDE;HMS3531K04;AKOS005014855	428.07253	2.715350000000001	both	mcescaf	pluskal_nencka_mce_5000_L15_id
NBOUYAASMLELSF-PXLXIMEGSA-N	NBOUYAASMLELSF	O=C(Oc1c(C=NN2CCCCC2)sc2ccccc12)c1ccccc1	O=C(Oc1c(/C=N/N2CCCCC2)sc2ccccc12)c1ccccc1	2-[(1-piperidinylimino)methyl]-1-benzothien-3-yl benzoate	2-[(1-piperidinylimino)methyl]-1-benzothien-3-yl benzoate;[2-[(E)-piperidin-1-yliminomethyl]-1-benzothiophen-3-yl] benzoate;312939-11-0;STK838937;AKOS001628269;AE-848/36048030;2-[(E)-(piperidin-1-ylimino)methyl]-1-benzothiophen-3-yl benzoate;2-[(E)-[(PIPERIDIN-1-YL)IMINO]METHYL]-1-BENZOTHIOPHEN-3-YL BENZOATE;Row109202	364.124549	3.940050000000003	positive	mcescaf	pluskal_nencka_mce_5000_L15_id
RGMIXDVIUAFGIR-UHFFFAOYSA-N	RGMIXDVIUAFGIR	COCCNC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1	COCCNC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1	1235334-35-6	1235334-35-6;N-(tert-butyl)-4-((3-(2-methoxyethyl)ureido)methyl)piperidine-1-carboxamide;N-tert-butyl-4-({[(2-methoxyethyl)carbamoyl]amino}methyl)piperidine-1-carboxamide;AKOS024491964;VU0631181-1;F5033-2730;N-tert-butyl-4-[(2-methoxyethylcarbamoylamino)methyl]piperidine-1-carboxamide;Row73193	314.231791	1.1521000000000006	both	mcescaf	pluskal_nencka_mce_5000_L15_id
YRBURNLFQQDCPE-UHFFFAOYSA-N	YRBURNLFQQDCPE	O=C(COc1c(Cl)cc(Cl)cc1)NC(=S)NCCC1=CCCCC1	O=C(COc1c(Cl)cc(Cl)cc1)NC(=S)NCCC1=CCCCC1	642958-06-3	642958-06-3;N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(2,4-dichlorophenoxy)acetamide;N-[2-(1-cyclohexen-1-yl)ethyl]-N'-[(2,4-dichlorophenoxy)acetyl]thiourea;1-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-3-[2-(2,4-DICHLOROPHENOXY)ACETYL]THIOUREA;N-((2-(cyclohex-1-en-1-yl)ethyl)carbamothioyl)-2-(2,4-dichlorophenoxy)acetamide;N-{[2-(cyclohex-1-en-1-yl)ethyl]carbamothioyl}-2-(2,4-dichlorophenoxy)acetamide;STL062513;AKOS000497066;AN-329/41572725;F1723-0262;Row170524	386.062254	3.7909900000000025	missing	mcescaf	pluskal_nencka_mce_5000_L15_id
DDVOTVYLBXFMDC-UHFFFAOYSA-N	DDVOTVYLBXFMDC	CCc1nn2c(c1-c1ccc(F)cc1)nnc1c2ccn(CCc2c[nH]c3ccccc23)c1=O	CCc1nn2c(c1-c1ccc(F)cc1)nnc1c2ccn(CCc2c[nH]c3ccccc23)c1=O	2-ethyl-3-(4-fluorophenyl)-7-[2-(1H-indol-3-yl)ethyl]pyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-6(7H)-one	2-ethyl-3-(4-fluorophenyl)-7-[2-(1H-indol-3-yl)ethyl]pyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-6(7H)-one;STL198061;AKOS003189239	452.176088	3.871100000000003	both	mcescaf	pluskal_nencka_mce_5000_L15_id
GMIKYNQIGIBHLW-UHFFFAOYSA-N	GMIKYNQIGIBHLW	CC12CCC(C(=O)N(c3ccc(OC(F)(F)F)cc3)C1=O)C2(C)C	CC12CCC(C(=O)N(c3ccc(OC(F)(F)F)cc3)C1=O)C2(C)C	1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione	1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione;AKOS002705587;AKOS016068129;CCG-356642;AF-399/41752479;Z57229123;Row112500	341.123878	3.0578800000000017	missing	mcescaf	pluskal_nencka_mce_5000_L16_id
SPXUBSVJBSQGAQ-UHFFFAOYSA-N	SPXUBSVJBSQGAQ	O=C(NCC1CCCO1)c1cc(NC(=S)NC(=O)C2CCCCC2)ccc1	O=C(NCC1CCCO1)c1cc(NC(=S)NC(=O)C2CCCCC2)ccc1	3-{[(cyclohexylcarbonyl)carbamothioyl]amino}-N-(tetrahydrofuran-2-ylmethyl)benzamide	3-{[(cyclohexylcarbonyl)carbamothioyl]amino}-N-(tetrahydrofuran-2-ylmethyl)benzamide;STL068194;AKOS000502340;AKOS025116506;AN-329/43448527;3-(cyclohexanecarbonylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide;3-({[(cyclohexylcarbonyl)amino]carbonothioyl}amino)-N-(tetrahydrofuran-2-ylmethyl)benzamide;3-({[(cyclohexylcarbonyl)amino]carbothioyl}amino)-N-(tetrahydro-2-furanylmethyl)benzamide;Row174739	389.177313	2.55338	both	mcescaf	pluskal_nencka_mce_5000_L16_id
WEYJQZZTHMPTFU-UHFFFAOYSA-N	WEYJQZZTHMPTFU	CCOC(=O)CSc1nc2c(cc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)s1	CCOC(=O)CSc1nc2c(cc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)s1	CHEMBL1270883	CHEMBL1270883;ethyl 2-(6-(4,6-di(pyrrolidin-1-yl)-1,3,5-triazin-2-ylamino)benzo[d]thiazol-2-ylthio)acetate;Oprea1_552794;AN-648/15099029;BDBM50329114;ethyl 2-[[6-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate;ethyl [(6-{[4,6-di(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino}-1,3-benzothiazol-2-yl)sulfanyl]acetate;Row183039	485.166765	2.02163	positive	mcescaf	pluskal_nencka_mce_5000_L16_id
VXRCIWYXQIRSDK-UHFFFAOYSA-N	VXRCIWYXQIRSDK	Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1	Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1	5-[(2-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine	5-[(2-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine;AG-401/43312461;AKOS003262499;5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine;Row120144	368.000628	2.0519400000000005	both	mcescaf	pluskal_nencka_mce_5000_L16_id
PLCZRJPTXRWXBJ-UHFFFAOYSA-N	PLCZRJPTXRWXBJ	CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1	CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1	4-chloro-1-methyl-N-[(4-methyl-1-piperazinyl)carbothioyl]-1H-pyrazole-3-carboxamide	4-chloro-1-methyl-N-[(4-methyl-1-piperazinyl)carbothioyl]-1H-pyrazole-3-carboxamide;Oprea1_218115;AK-968/40220552;STL583638;4-chloro-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide;AKOS003750127;4-chloro-1-methyl-N-[(4-methylpiperazin-1-yl)carbonothioyl]-1H-pyrazole-3-carboxamide;4-CHLORO-1-METHYL-N~3~-[(4-METHYLPIPERAZINO)CARBOTHIOYL]-1H-PYRAZOLE-3-CARBOXAMIDE;Row157346	301.076409	0.2808899999999998	positive	mcescaf	pluskal_nencka_mce_5000_L16_id
QXIAURIMWUEPND-UHFFFAOYSA-N	QXIAURIMWUEPND	O=C(Nc1cc(Cl)ccc1)OC1CCCc2ccccc21	O=C(Nc1cc(Cl)ccc1)OC1CCCc2ccccc21	1,2,3,4-tetrahydro-1-naphthalenyl 3-chlorophenylcarbamate	1,2,3,4-tetrahydro-1-naphthalenyl 3-chlorophenylcarbamate;1,2,3,4-tetrahydronaphthalen-1-yl N-(3-chlorophenyl)carbamate;AKOS024387339;AM-814/41091792;Row164763	301.086956	4.476070000000003	missing	mcescaf	pluskal_nencka_mce_5000_L16_id
LEEKCYRUTITOHF-UHFFFAOYSA-N	LEEKCYRUTITOHF	COc1cc(OC)c(C2CC(=O)Nc3c2c2ccccc2cc3)cc1	COc1cc(OC)c(C2CC(=O)Nc3c2c2ccccc2cc3)cc1	1-(2,4-dimethoxyphenyl)-1,4-dihydrobenzo[f]quinolin-3(2H)-one	1-(2,4-dimethoxyphenyl)-1,4-dihydrobenzo[f]quinolin-3(2H)-one;Oprea1_783872;1-(2,4-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one;STK407600;AKOS001499535;AKOS022033062;AI-559/11192016;1-(2,4-DIMETHOXYPHENYL)-1H,2H,3H,4H-BENZO[F]QUINOLIN-3-ONE;Row139659	333.136493	2.4878300000000007	positive	mcescaf	pluskal_nencka_mce_5000_L16_id
FBXRUPQWWWDDEE-BHGWPJFGSA-N	FBXRUPQWWWDDEE	CC(CC(C)C)=NNC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1	C/C(CC(C)C)=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1	Row121904	Row121904	414.133732	3.6082800000000015	both	mcescaf	pluskal_nencka_mce_5000_L16_id
MDWKWNUXLMIBPA-UHFFFAOYSA-N	MDWKWNUXLMIBPA	COc1ccc(S(=O)(=O)N(C)Cc2cn(C)nc2)c2ccccc12	COc1ccc(S(=O)(=O)N(C)Cc2cn(C)nc2)c2ccccc12	4-methoxy-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-naphthalenesulfonamide	4-methoxy-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-naphthalenesulfonamide;4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]naphthalene-1-sulfonamide;Oprea1_371043;STK302045;AKOS003757280;AK-968/41171805;4-methoxy-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]naphthalene-1-sulfonamide;Row161833	345.114712	1.3490499999999992	positive	mcescaf	pluskal_nencka_mce_5000_L17_id
QFXUVUBVPPOPQZ-ZRNYENFQSA-N	QFXUVUBVPPOPQZ	c1ccc2c(c1)CC1OC(C3(C4=NC5c6ccccc6CC5O4)CC3)=NC21	c1ccc2c(c1)C[C@H]1OC(C3(C4=N[C@H]5c6ccccc6C[C@H]5O4)CC3)=N[C@@H]21	182122-08-3	182122-08-3;(3aS,3a'S,8aR,8a'R)-2,2'-(Cyclopropane-1,1-diyl)bis(8,8a-dihydro-3aH-indeno[1,2-d]oxazole);(3aR,8bS)-2-[1-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]cyclopropyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;SCHEMBL803913;QFXUVUBVPPOPQZ-ZRNYENFQSA-N;AKOS027321719;CS-15897;CS-0064056;D73320;(3aS,3a'S,8aR,8a'R)-2,2'(cyclopropane-1,1-diyl)bis(8,8a-dihydro-3aH-indeno[1,2-d]oxazole)	356.152478	3.737160000000003	positive	mcescaf	pluskal_nencka_mce_5000_L17_id
ADOGPUFGFUQERC-UHFFFAOYSA-N	ADOGPUFGFUQERC	COC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1	COC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1	methyl 4-({(2E)-3-methyl-4-oxo-6-[(2-phenylethyl)carbamoyl]-1,3-thiazinan-2-ylidene}amino)benzoate	methyl 4-({(2E)-3-methyl-4-oxo-6-[(2-phenylethyl)carbamoyl]-1,3-thiazinan-2-ylidene}amino)benzoate;ChemDiv1_003049;HMS595K13;STK135392;AKOS001621734;AKOS022082382;EU-0070948;SR-01000428358;SR-01000428358-1;METHYL 4-({3-METHYL-4-OXO-6-[(PHENETHYLAMINO)CARBONYL]-1,3-THIAZINAN-2-YLIDEN}AMINO)BENZOATE;methyl 4-[[3-methyl-4-oxo-6-(2-phenylethylcarbamoyl)-1,3-thiazinan-2-ylidene]amino]benzoate;Row207216	425.140927	2.29347	both	mcescaf	pluskal_nencka_mce_5000_L17_id
CKJZKECWWYMUFL-UHFFFAOYSA-N	CKJZKECWWYMUFL	CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1	CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1	AKOS000278262	AKOS000278262;AU-059/43515306;methyl 2-butyl-4-chloro-1-({5-[2-(1H-tetraazol-5-yl)phenyl]-2-thienyl}methyl)-1H-imidazole-5-carboxylate;Row239619	456.113523	3.698430000000002	both	mcescaf	pluskal_nencka_mce_5000_L17_id
PQLDAXFLQTWNQN-UHFFFAOYSA-N	PQLDAXFLQTWNQN	CCN(CC1CCCO1)C(=S)NC(=O)c1cc(I)c(OC)cc1	CCN(CC1CCCO1)C(=S)NC(=O)c1cc(I)c(OC)cc1	N-[ethyl(tetrahydrofuran-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide	N-[ethyl(tetrahydrofuran-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide;AN-329/42795114;N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide;STL063957;AKOS000497829;AKOS024264655;SR-01000288803;SR-01000288803-1;N-ethyl-N'-(3-iodo-4-methoxybenzoyl)-N-(tetrahydro-2-furanylmethyl)thiourea;Row172556	448.031762	2.29828	both	mcescaf	pluskal_nencka_mce_5000_L17_id
JIAZQMUSVIVHCY-NHCUHLMSSA-N	JIAZQMUSVIVHCY	c1ccc(C2N=C(c3ccc4cccnc4n3)OC2c2ccccc2)cc1	c1ccc([C@H]2N=C(c3ccc4cccnc4n3)O[C@@H]2c2ccccc2)cc1	(4R,5R)-2-(1,8-Naphthyridin-2-yl)-4,5-diphenyl-4,5-dihydrooxazole	(4R,5R)-2-(1,8-Naphthyridin-2-yl)-4,5-diphenyl-4,5-dihydrooxazole;2757082-62-3;BS-46514;CS-0179437;E82178	351.137162	4.296650000000003	positive	mcescaf	pluskal_nencka_mce_5000_L17_id
AMDNSKKCLDFWSB-UHFFFAOYSA-N	AMDNSKKCLDFWSB	O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(O)cc1	O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(O)cc1	2,2'-(4-Hydroxybenzylidene)bis(3-hydroxy-2-cyclohexene-1-one)	2,2'-(4-Hydroxybenzylidene)bis(3-hydroxy-2-cyclohexene-1-one);3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-(4-hydroxyphenyl)methyl]cyclohex-2-en-1-one;AO-660/40633731;3-hydroxy-2-[(2-hydroxy-6-oxo-1-cyclohexen-1-yl)(4-hydroxyphenyl)methyl]-2-cyclohexen-1-one;Row207286	328.131074	3.0888800000000014	negative	mcescaf	pluskal_nencka_mce_5000_L17_id
OUMVMRXDZHUBIK-UHFFFAOYSA-N	OUMVMRXDZHUBIK	COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C	COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C	879562-40-0	879562-40-0;3-(2-methoxyphenyl)-2,5-dimethyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(2-methoxyphenyl)-2,5-dimethyl-N-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;F3348-0799;STK849073;AKOS002298824;SR-01000103205;SR-01000103205-1;Z431973642;N-isopropyl-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine;Row77852	310.179361	2.29537	positive	mcescaf	pluskal_nencka_mce_5000_L17_id
LUOSUDHJAGZQKT-UHFFFAOYSA-N	LUOSUDHJAGZQKT	CCc1cc(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1	CCc1cc(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1	N-(3-{(4-chlorophenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-5-ethylthiophen-2-yl)benzamide	N-(3-{(4-chlorophenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-5-ethylthiophen-2-yl)benzamide;N-{3-[(4-CHLOROPHENYL)[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]METHYL]-5-ETHYLTHIOPHEN-2-YL}BENZAMIDE;ChemDiv3_007237;HMS1493I21;MFCD05718561;STL486512;AKOS000811113;AKOS016132218;IDI1_025147;N-[3-[(4-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide;BRD-A50098281-001-01-8;Z57728222;N-(3-{(4-chlorophenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-5-ethyl-2-thienyl)benzamide;Row223901	483.174726	4.316050000000003	both	mcescaf	pluskal_nencka_mce_5000_L18_id
NBHZXSBBFLWTGD-UHFFFAOYSA-N	NBHZXSBBFLWTGD	COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2	COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2	1251569-29-5	1251569-29-5;methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)-3,4-dihydroquinazoline-7-carboxylate;AKOS021923916;F3406-3874;methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate;methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-(thiazolidin-3-yl)-3,4-dihydroquinazoline-7-carboxylate	399.105291	2.9219500000000016	positive	mcescaf	pluskal_nencka_mce_5000_L18_id
ATLDSOXBPAEQOE-UHFFFAOYSA-N	ATLDSOXBPAEQOE	O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1	O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1	2-chloro-4-(1,1-dioxido-1,2-thiazinan-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide	2-chloro-4-(1,1-dioxido-1,2-thiazinan-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide;EiM08-39714;STL492301;AKOS032421138;AO-022/43513639;2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide;Row194468	382.086639	1.46118	both	mcescaf	pluskal_nencka_mce_5000_L18_id
LYJVIGCEIQMNJY-UHFFFAOYSA-N	LYJVIGCEIQMNJY	COC(=O)c1c(NC(=O)CN2CCCN(Cc3ccccc3F)S2(=O)=O)ccs1	COC(=O)c1c(NC(=O)CN2CCCN(Cc3ccccc3F)S2(=O)=O)ccs1	946300-83-0	946300-83-0;methyl 3-(2-{6-[(2-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,6-thiadiazinan-2-yl}acetamido)thiophene-2-carboxylate;HMS3519I09;AKOS021825044;F3222-2856;METHYL 3-({[6-(2-FLUOROBENZYL)-1,1-DIOXIDO-1,2,6-THIADIAZINAN-2-YL]ACETYL}AMINO)-2-THIOPHENECARBOXYLATE;methyl 3-({[6-(2-fluorobenzyl)-1,1-dioxido-1,2,6-thiadiazinan-2-yl]acetyl}amino)thiophene-2-carboxylate;methyl 3-(2-(6-(2-fluorobenzyl)-1,1-dioxido-1,2,6-thiadiazinan-2-yl)acetamido)thiophene-2-carboxylate;methyl 3-[[2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]thiophene-2-carboxylate;Row86419	441.082841	1.57497	positive	mcescaf	pluskal_nencka_mce_5000_L18_id
LWLOEWCRDNTTAM-UHFFFAOYSA-N	LWLOEWCRDNTTAM	CCOc1ccccc1OCC(=O)NN=C1N=C(N)c2ccccc12	CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12	Row234307	Row234307	338.13789	0.6267600000000002	both	mcescaf	pluskal_nencka_mce_5000_L18_id
PDKLWPSFFQESMQ-UHFFFAOYSA-N	PDKLWPSFFQESMQ	Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1	Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1	MLS000700430	MLS000700430;N-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-3-thienyl)carbonyl]hydrazinecarbothioamide;SMR000228165;1-(2,5-dimethylphenyl)-3-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea;cid_843638;CHEMBL1569180;SCHEMBL10016494;BDBM114517;HMS2549A12;STK449783;AKOS003289124;AK-968/41923755;1-(2,5-dimethylphenyl)-3-[(4,5-dimethylthiophen-3-yl)carbonylamino]thiourea;1-(2,5-dimethylphenyl)-3-[[(4,5-dimethyl-3-thiophenyl)-oxomethyl]amino]thiourea;N-(2,5-dimethylphenyl)-2-[(4,5-dimethylthiophen-3-yl)carbonyl]hydrazinecarbothioamide;Row162397	333.096954	2.959020000000001	both	mcescaf	pluskal_nencka_mce_5000_L18_id
SCFIIGRWRWVBDC-UHFFFAOYSA-N	SCFIIGRWRWVBDC	COCc1cc(=O)n(CC(=O)Nc2cc3c(cc2)CCC3)c(-c2ccncc2)n1	COCc1cc(=O)n(CC(=O)Nc2cc3c(cc2)CCC3)c(-c2ccncc2)n1	1421453-72-6	1421453-72-6;N-(2,3-dihydro-1H-inden-5-yl)-2-(4-(methoxymethyl)-6-oxo-2-(pyridin-4-yl)pyrimidin-1(6H)-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(methoxymethyl)-6-oxo-2-(pyridin-4-yl)-1,6-dihydropyrimidin-1-yl]acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(methoxymethyl)-6-oxo-2-pyridin-4-ylpyrimidin-1-yl]acetamide;AKOS024554378;VU0547484-1;F6411-1708;Row71224	390.169191	2.5542300000000004	both	mcescaf	pluskal_nencka_mce_5000_L18_id
BMCAMMQVILUNCT-UHFFFAOYSA-N	BMCAMMQVILUNCT	Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2	Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2	N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-1-yl]acetamide	N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-1-yl]acetamide;STL504861;AKOS000471623;N~1~-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl]acetamide	477.151155	1.17023	both	mcescaf	pluskal_nencka_mce_5000_L18_id
KSBGEAMGFGZHJX-UHFFFAOYSA-N	KSBGEAMGFGZHJX	O=S(=O)(c1cc2c(cc1)CCCC2)N1CC(N2CCCC2)C1	O=S(=O)(c1cc2c(cc1)CCCC2)N1CC(N2CCCC2)C1	2319727-31-4	2319727-31-4;1-[1-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)azetidin-3-yl]pyrrolidine;CHEMBL4918475;AKOS040697466;1-[1-(5,6,7,8-Tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]pyrrolidine;1-(1-((5,6,7,8-Tetrahydronaphthalen-2-yl)sulfonyl)azetidin-3-yl)pyrrolidine;Row89373	320.155849	1.81667	positive	mcescaf	pluskal_nencka_mce_5000_L19_id
MKVCIYQOSCLVIZ-UHFFFAOYSA-N	MKVCIYQOSCLVIZ	COc1ccc(-n2c(N(C)C)nc3c2sc(C(=O)NCC2CC2)c3)cc1	COc1ccc(-n2c(N(C)C)nc3c2sc(C(=O)NCC2CC2)c3)cc1	N-(CYCLOPROPYLMETHYL)-2-(DIMETHYLAMINO)-3-(4-METHOXYPHENYL)-3H-THIENO[2,3-D]IMIDAZOLE-5-CARBOXAMIDE	N-(CYCLOPROPYLMETHYL)-2-(DIMETHYLAMINO)-3-(4-METHOXYPHENYL)-3H-THIENO[2,3-D]IMIDAZOLE-5-CARBOXAMIDE;AKOS021813046	370.146347	1.7852399999999995	positive	mcescaf	pluskal_nencka_mce_5000_L19_id
MVOHPGZSJOCAIS-UHFFFAOYSA-N	MVOHPGZSJOCAIS	Cn1c(C2CCC(CNC(=O)C3CC3)CC2)nc2ccccc21	Cn1c(C2CCC(CNC(=O)C3CC3)CC2)nc2ccccc21	1235305-27-7	1235305-27-7;N-{[4-(1-methyl-1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}cyclopropanecarboxamide;F5782-0387;AKOS024518461;N-[[4-(1-methylbenzimidazol-2-yl)cyclohexyl]methyl]cyclopropanecarboxamide;N-((4-(1-methyl-1H-benzo[d]imidazol-2-yl)cyclohexyl)methyl)cyclopropanecarboxamide;Row68578	311.199762	2.890170000000001	positive	mcescaf	pluskal_nencka_mce_5000_L19_id
QKQDQSWKVZIHGE-UHFFFAOYSA-N	QKQDQSWKVZIHGE	COc1cc2c(cc1)c(=O)c(Oc1ccc(C(=O)NCC3CCCO3)cc1)c(C)o2	COc1cc2c(cc1)c(=O)c(Oc1ccc(C(=O)NCC3CCCO3)cc1)c(C)o2	946236-51-7	946236-51-7;4-((7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy)-N-((tetrahydrofuran-2-yl)methyl)benzamide;4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]-N-[(oxolan-2-yl)methyl]benzamide;STL099454;AKOS002299112;AKOS016328773;VU0630731-1;F5031-0230;4-(7-methoxy-2-methyl-4-oxochromen-3-yl)oxy-N-(oxolan-2-ylmethyl)benzamide;4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]-N-(tetrahydrofuran-2-ylmethyl)benzamide;Row92371	409.152537	2.785940000000001	both	mcescaf	pluskal_nencka_mce_5000_L19_id
CKCBPTGBMPYAQU-UHFFFAOYSA-N	CKCBPTGBMPYAQU	CSCCC(C(=O)Nc1nnc(C2CCCO2)s1)n1cccc1	CSCCC(C(=O)Nc1nnc(C2CCCO2)s1)n1cccc1	STL494910	STL494910;AKOS037486694;4-(methylsulfanyl)-2-(1H-pyrrol-1-yl)-N-[5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2-yl]butanamide;Row194204	352.102768	2.6886800000000006	both	mcescaf	pluskal_nencka_mce_5000_L19_id
YRDJBNMUXKWTBV-UHFFFAOYSA-N	YRDJBNMUXKWTBV	COCC(=O)N1CCCc2c1cc(NS(=O)(=O)C(C)C)cc2	COCC(=O)N1CCCc2c1cc(NS(=O)(=O)C(C)C)cc2	1170879-72-7	1170879-72-7;N-(1-(2-methoxyacetyl)-1,2,3,4-tetrahydroquinolin-7-yl)propane-2-sulfonamide;N-[1-(2-methoxyacetyl)-1,2,3,4-tetrahydroquinolin-7-yl]propane-2-sulfonamide;AKOS024624661;F2050-0486;N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]propane-2-sulfonamide;Row84852	326.130028	0.9463700000000004	missing	mcescaf	pluskal_nencka_mce_5000_L19_id
MVDIFGRTOJUIAP-UHFFFAOYSA-N	MVDIFGRTOJUIAP	Clc1ccccc1Cn1nnc2c1ncnc2Sc1nc2ccccc2s1	Clc1ccccc1Cn1nnc2c1ncnc2Sc1nc2ccccc2s1	1,3-benzothiazol-2-yl 3-(2-chlorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl sulfide	1,3-benzothiazol-2-yl 3-(2-chlorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl sulfide;CCG-252804;2-[3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1,3-benzothiazole;AO-476/43380445;BRD-K63824784-001-01-2;Row204511	410.017514	3.5563300000000018	missing	mcescaf	pluskal_nencka_mce_5000_L19_id
AFUNWWTXJJVJKY-UHFFFAOYSA-N	AFUNWWTXJJVJKY	Cc1cc(C)c(OC(=O)c2cc(I)c(C)cc2)cc1	Cc1cc(C)c(OC(=O)c2cc(I)c(C)cc2)cc1	2,4-dimethylphenyl 3-iodo-4-methylbenzoate	2,4-dimethylphenyl 3-iodo-4-methylbenzoate;(2,4-dimethylphenyl) 3-iodo-4-methylbenzoate;STK125124;AKOS000495692;AN-329/42033924;Row171212	366.011678	3.754410000000002	missing	mcescaf	pluskal_nencka_mce_5000_L19_id
ULYWRYMKLSKBHN-UHFFFAOYSA-N	ULYWRYMKLSKBHN	Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1	Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1	SCHEMBL1984495	SCHEMBL1984495;SCHEMBL1984496;SCHEMBL1987027;ULYWRYMKLSKBHN-HDJSIYSDSA-N;ULYWRYMKLSKBHN-OKILXGFUSA-N;DTXSID501120727;AT-159/43484338;4-{[5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)-6-methyl-4-pyrimidinyl]amino}cyclohexanol;cis-4-(5-Bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)-6-methylpyrimidin-4-ylamino)cyclohexanol;trans-4-(5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)-6-methylpyrimidin-4-ylamino)cyclohexanol;1013099-51-8;trans-4-((5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)-6-methylpyrimidin-4-yl)amino)cyclohexanol;trans-4-[[5-Bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)-6-methyl-4-pyrimidinyl]amino]cyclohexanol;Row239069	378.105523	2.935710000000001	positive	mcescaf	pluskal_nencka_mce_5000_L20_id
XQQILRXMZICPMS-UHFFFAOYSA-N	XQQILRXMZICPMS	Cc1nn(CC(C)C(=O)Nc2c(C)ccc(Cl)c2)c(C)c1	Cc1nn(CC(C)C(=O)Nc2c(C)ccc(Cl)c2)c(C)c1	N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanamide	N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanamide;957492-66-9;N-(5-chloro-2-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanamide;F3316-0067;AKOS024482179;AP-124/43383170;Z1686518285;Row210480	305.12949	3.1918200000000017	positive	mcescaf	pluskal_nencka_mce_5000_L20_id
UGWRTRVRVLGKAM-VKAVYKQESA-N	UGWRTRVRVLGKAM	CCOC(=O)NN=C1CC(C(=O)OC)CN1Cc1ccccc1	CCOC(=O)N/N=C1/CC(C(=O)OC)CN1Cc1ccccc1	methyl 1-benzyl-5-[(ethoxycarbonyl)hydrazono]-3-pyrrolidinecarboxylate	methyl 1-benzyl-5-[(ethoxycarbonyl)hydrazono]-3-pyrrolidinecarboxylate;AP-836/41220236;methyl (5Z)-1-benzyl-5-(ethoxycarbonylhydrazinylidene)pyrrolidine-3-carboxylate;Row220971	319.153206	1.6863899999999996	missing	mcescaf	pluskal_nencka_mce_5000_L20_id
QROXZZBOZBYMOE-UHFFFAOYSA-N	QROXZZBOZBYMOE	COc1ccc(C(C)NC(=O)COC(=O)c2c(C)ccs2)cc1	COc1ccc(C(C)NC(=O)COC(=O)c2c(C)ccs2)cc1	1241974-29-7	1241974-29-7;2-((1-(4-methoxyphenyl)ethyl)amino)-2-oxoethyl 3-methylthiophene-2-carboxylate;{[1-(4-methoxyphenyl)ethyl]carbamoyl}methyl 3-methylthiophene-2-carboxylate;2-{[1-(4-methoxyphenyl)ethyl]amino}-2-oxoethyl 3-methylthiophene-2-carboxylate;STL014124;AKOS005674234;F6609-3988;[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate;Row80880	333.103479	2.47278	positive	mcescaf	pluskal_nencka_mce_5000_L20_id
UTJNPRKMZIHHGR-UHFFFAOYSA-N	UTJNPRKMZIHHGR	CS(=O)(=O)N1CCCC(c2nnc3sc(CSc4ccc(Cl)cc4)nn23)C1	CS(=O)(=O)N1CCCC(c2nnc3sc(CSc4ccc(Cl)cc4)nn23)C1	STL506858	STL506858;AKOS037488818;AO-365/43506233;4-chlorophenyl {3-[1-(methylsulfonyl)-3-piperidinyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl sulfide;6-{[(4-chlorophenyl)sulfanyl]methyl}-3-[1-(methylsulfonyl)piperidin-3-yl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row202736	443.031115	2.8388600000000013	both	mcescaf	pluskal_nencka_mce_5000_L20_id
DDQHXSXOOWQTID-UHFFFAOYSA-N	DDQHXSXOOWQTID	Cc1c(C)n(Cc2cnccc2)c2c1c1nc(-c3cc4ccccc4cc3O)nn1cn2	Cc1c(C)n(Cc2cnccc2)c2c1c1nc(-c3cc4ccccc4cc3O)nn1cn2	STK602519	STK602519;AKOS005539139;3-[8,9-dimethyl-7-(pyridin-3-ylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]naphthalen-2-ol;Row192710	420.169859	2.587330000000001	positive	mcescaf	pluskal_nencka_mce_5000_L20_id
YAKQXFRAEYKJHQ-UHFFFAOYSA-N	YAKQXFRAEYKJHQ	Cc1cnc(OCC2CCCN(c3c4cnn(C)c4ncn3)C2)nc1	Cc1cnc(OCC2CCCN(c3c4cnn(C)c4ncn3)C2)nc1	2379996-98-0	2379996-98-0;5-methyl-2-[(1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methoxy]pyrimidine;AKOS040716531;1-Methyl-4-[3-[(5-methylpyrimidin-2-yl)oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine;Row65494	339.180758	0.4309699999999994	positive	mcescaf	pluskal_nencka_mce_5000_L20_id
GHFDFDWDIJBHRT-UHFFFAOYSA-N	GHFDFDWDIJBHRT	COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1	COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1	7-methoxy-5-methyl-3-phenoxy-2-(trifluoromethyl)-4H-chromen-4-one	7-methoxy-5-methyl-3-phenoxy-2-(trifluoromethyl)-4H-chromen-4-one;7-methoxy-5-methyl-3-phenoxy-2-(trifluoromethyl)chromen-4-one;STK966747;AKOS001631492;UNM000003533801;AF-399/14944267;SR-01000443683;SR-01000443683-1;F0738-0084;Row110452	350.076594	3.895940000000003	positive	mcescaf	pluskal_nencka_mce_5000_L20_id
QPXFEYWQPIKKED-UHFFFAOYSA-N	QPXFEYWQPIKKED	O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1	O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1	CHEMBL356521	CHEMBL356521;N-(1-azabicyclo[2.2.2]oct-3-yl)-6-bromo-1H-benzimidazole-4-carboxamide;AP-685/41280833;6-Bromo-1H-benzoimidazole-4-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide;BDBM50083186;N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-1H-benzimidazole-4-carboxamide;Row220765	348.058573	1.6662699999999997	both	mcescaf	pluskal_nencka_mce_5000_L21_id
CBCVSLUOXATBLD-UHFFFAOYSA-N	CBCVSLUOXATBLD	COc1c(C)cnc(C[S+]([O-])c2nc3c(ccs3)[nH]2)c1C	COc1c(C)cnc(C[S+]([O-])c2nc3c(ccs3)[nH]2)c1C	AKOS000278823	AKOS000278823;AU-059/43515368;2-{[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl}-3H-thieno[2,3-d]imidazole;Row239633	321.060569	1.78967	both	mcescaf	pluskal_nencka_mce_5000_L21_id
AYHXLVYVMXSLBV-UHFFFAOYSA-N	AYHXLVYVMXSLBV	Brc1cnc(OCC2CCCN(C3CCOCC3)C2)nc1	Brc1cnc(OCC2CCCN(C3CCOCC3)C2)nc1	2380141-45-5	2380141-45-5;5-Bromo-2-[[1-(oxan-4-yl)piperidin-3-yl]methoxy]pyrimidine;5-bromo-2-{[1-(oxan-4-yl)piperidin-3-yl]methoxy}pyrimidine;AKOS040716517;Row57666	355.089539	2.04649	missing	mcescaf	pluskal_nencka_mce_5000_L21_id
DADDROYUIOQZLC-UHFFFAOYSA-N	DADDROYUIOQZLC	COC(=O)c1c(N)n(-c2cc(Oc3c(C)ccc(C)c3)nc(C)n2)nc1	COC(=O)c1c(N)n(-c2cc(Oc3c(C)ccc(C)c3)nc(C)n2)nc1	AP-501/43292794	AP-501/43292794;methyl 5-amino-1-[6-(2,5-dimethylphenoxy)-2-methyl-4-pyrimidinyl]-1H-pyrazole-4-carboxylate;Row219315	353.148789	1.03438	positive	mcescaf	pluskal_nencka_mce_5000_L21_id
CFAZAHJUZAOPGR-UHFFFAOYSA-N	CFAZAHJUZAOPGR	Cc1cc(C)c(Nc2c3cnn(C)c3nc(N3CCCCC3)n2)cc1	Cc1cc(C)c(Nc2c3cnn(C)c3nc(N3CCCCC3)n2)cc1	N-(2,4-dimethylphenyl)-1-methyl-6-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	N-(2,4-dimethylphenyl)-1-methyl-6-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;887467-00-7;STK890908;AKOS002329808;CCG-186638;N-(2,4-dimethylphenyl)-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine;F2031-0158;Row88178	336.206245	2.03437	positive	mcescaf	pluskal_nencka_mce_5000_L21_id
NURJXZRWBXLXOE-UHFFFAOYSA-N	NURJXZRWBXLXOE	Cc1cc2c(cc1)Oc1c(cccn1)C(=O)N2Cc1ccc(C#N)cc1	Cc1cc2c(cc1)Oc1c(cccn1)C(=O)N2Cc1ccc(C#N)cc1	4-{[8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]methyl}benzonitrile	4-{[8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]methyl}benzonitrile;AI-204/12792005;4-[(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)methyl]benzonitrile;Row138424	341.116427	2.690130000000001	positive	mcescaf	pluskal_nencka_mce_5000_L21_id
QTZGTWGPHZOBRD-UHFFFAOYSA-N	QTZGTWGPHZOBRD	CCCS(=O)(=O)N1CCCc2c1ccc(NS(=O)(=O)C1CCCCC1)c2	CCCS(=O)(=O)N1CCCc2c1ccc(NS(=O)(=O)C1CCCCC1)c2	941986-65-8	941986-65-8;N-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl)cyclohexanesulfonamide;N-[1-(propane-1-sulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl]cyclohexanesulfonamide;AKOS024624399;F2043-0336;N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)cyclohexanesulfonamide;Row89031	400.149049	2.43747	negative	mcescaf	pluskal_nencka_mce_5000_L21_id
YDJIMHVOHYGERI-UHFFFAOYSA-N	YDJIMHVOHYGERI	Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cc(Cl)ccc3)CC2)n[nH]1	Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cc(Cl)ccc3)CC2)n[nH]1	1-(3-CHLOROPHENYL)-4-{[2,5-DIMETHYL-4-(3-METHYL-1H-PYRAZOL-5-YL)THIOPHEN-3-YL]SULFONYL}PIPERAZINE	1-(3-CHLOROPHENYL)-4-{[2,5-DIMETHYL-4-(3-METHYL-1H-PYRAZOL-5-YL)THIOPHEN-3-YL]SULFONYL}PIPERAZINE;CHEMBL4972322;HMS3558P04;AKOS005053550	450.095096	3.1949900000000016	both	mcescaf	pluskal_nencka_mce_5000_L21_id
MZUDMFFXFLFLOG-UHFFFAOYSA-N	MZUDMFFXFLFLOG	O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F	O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F	921104-07-6	921104-07-6;N-((1-cyclohexyl-1H-tetrazol-5-yl)methyl)-2,6-difluorobenzamide;N-[(1-cyclohexyltetrazol-5-yl)methyl]-2,6-difluorobenzamide;N-[(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2,6-difluorobenzamide;AKOS024625733;F2070-1345;Row81084	321.140117	2.27708	both	mcescaf	pluskal_nencka_mce_5000_L22_id
IZCQFJYFSULSNK-UHFFFAOYSA-N	IZCQFJYFSULSNK	COCCn1cnc2c(N3CCN(c4nc5c(OC)ccc(C)c5s4)CC3)ncnc21	COCCn1cnc2c(N3CCN(c4nc5c(OC)ccc(C)c5s4)CC3)ncnc21	6-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-9-(2-methoxyethyl)-9H-purine	6-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-9-(2-methoxyethyl)-9H-purine;2640889-69-4;AKOS040731774;F6796-7193;Row82983	439.179044	0.5908400000000014	positive	mcescaf	pluskal_nencka_mce_5000_L22_id
USEMSBYPDXZBAQ-UHFFFAOYSA-N	USEMSBYPDXZBAQ	CCc1nc2c(cc(C(=O)N3Cc4c(C3)nccc4)cc2)s1	CCc1nc2c(cc(C(=O)N3Cc4c(C3)nccc4)cc2)s1	2319638-20-3	2319638-20-3;2-ethyl-6-{5H,6H,7H-pyrrolo[3,4-b]pyridine-6-carbonyl}-1,3-benzothiazole;(2-ethylbenzo[d]thiazol-6-yl)(5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone;AKOS032749303;F6555-6286;5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(2-ethyl-1,3-benzothiazol-6-yl)methanone;Row68898	309.093583	2.7624400000000016	positive	mcescaf	pluskal_nencka_mce_5000_L22_id
GVCQUWINIMCEQY-UHFFFAOYSA-N	GVCQUWINIMCEQY	Cc1nn2c(S(=O)(=O)N3CCSCC3)c(C(C)C)nc2s1	Cc1nn2c(S(=O)(=O)N3CCSCC3)c(C(C)C)nc2s1	4-{[2-METHYL-6-(PROPAN-2-YL)IMIDAZO[2,1-B][1,3,4]THIADIAZOL-5-YL]SULFONYL}THIOMORPHOLINE	4-{[2-METHYL-6-(PROPAN-2-YL)IMIDAZO[2,1-B][1,3,4]THIADIAZOL-5-YL]SULFONYL}THIOMORPHOLINE;HMS3560P20;AKOS021882953	346.059189	1.5284799999999996	positive	mcescaf	pluskal_nencka_mce_5000_L22_id
LSRZBQGDBIXWOI-UHFFFAOYSA-N	LSRZBQGDBIXWOI	O=S(=O)(Nc1cc2c(cc1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccccc1Cl	O=S(=O)(Nc1cc2c(cc1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccccc1Cl	951460-59-6	951460-59-6;2-chloro-N-[1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl]benzene-1-sulfonamide;2-chloro-N-(1-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide;AKOS002023306;CCG-188334;F2052-0141;2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide;Row104104	480.038055	3.3894500000000027	negative	mcescaf	pluskal_nencka_mce_5000_L22_id
PTOLYXUCTLQMGW-UHFFFAOYSA-N	PTOLYXUCTLQMGW	Cc1nn(CCC(=O)NNC(=S)Nc2cc(Cl)ccc2)c(C)c1Br	Cc1nn(CCC(=O)NNC(=S)Nc2cc(Cl)ccc2)c(C)c1Br	2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(3-chlorophenyl)hydrazinecarbothioamide	2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(3-chlorophenyl)hydrazinecarbothioamide;AK-968/41923881;STL396666;AKOS003990794;1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(3-chlorophenyl)thiourea;2-[3-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)PROPANOYL]-N~1~-(3-CHLOROPHENYL)-1-HYDRAZINECARBOTHIOAMIDE;Row162435	429.002571	2.8337100000000017	both	mcescaf	pluskal_nencka_mce_5000_L22_id
VOYAVHJILAWLGD-UHFFFAOYSA-N	VOYAVHJILAWLGD	Cc1ccc(S(=O)(=O)C2(Cc3ccccc3)C=CCCC2)cc1	Cc1ccc(S(=O)(=O)C2(Cc3ccccc3)C=CCCC2)cc1	89002-92-6	89002-92-6;Benzene, 1-methyl-4-[[1-(phenylmethyl)-2-cyclohexen-1-yl]sulfonyl]-;1-(1-benzylcyclohex-2-en-1-yl)sulfonyl-4-methylbenzene;Oprea1_487102;DTXSID70408458;AG-803/12478073;1-[(1-benzyl-2-cyclohexen-1-yl)sulfonyl]-4-methylbenzene;Row134234	326.134051	4.272890000000004	missing	mcescaf	pluskal_nencka_mce_5000_L22_id
KWIXUAMFMSDQQD-UHFFFAOYSA-N	KWIXUAMFMSDQQD	CC1(NS(=O)(=O)c2ccc(Cl)cc2)CCS(=O)(=O)C1	CC1(NS(=O)(=O)c2ccc(Cl)cc2)CCS(=O)(=O)C1	4-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide	4-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide;443653-00-7;4-chloro-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)benzenesulfonamide;Oprea1_643922;STK939684;AKOS000969227;AKOS016044072;SR-01000239160;SR-01000239160-1;4-chloro-N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)benzenesulfonamide;Row120429	323.005278	1.08749	negative	mcescaf	pluskal_nencka_mce_5000_L22_id
ZRJQLWFGAJIOQI-UHFFFAOYSA-N	ZRJQLWFGAJIOQI	CCC1CCc2nc3c(cc2C1)c(N)c(C(=O)c1c(OC)ccc(OC)c1)s3	CCC1CCc2nc3c(cc2C1)c(N)c(C(=O)c1c(OC)ccc(OC)c1)s3	(3-amino-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)(2,5-dimethoxyphenyl)methanone	(3-amino-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)(2,5-dimethoxyphenyl)methanone;(3-amino-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(2,5-dimethoxyphenyl)methanone;AM-807/13616010;Row164049	396.150764	2.688910000000001	positive	mcescaf	pluskal_nencka_mce_5000_M3_id
PRHRNNSUUOEIOJ-RIYZIHGNSA-N	PRHRNNSUUOEIOJ	O=C(NN=Cc1ccc(Br)s1)C1CCCCC1	O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1	N'-[(5-bromo-2-thienyl)methylene]cyclohexanecarbohydrazide	N'-[(5-bromo-2-thienyl)methylene]cyclohexanecarbohydrazide;N-[(E)-(5-bromothiophen-2-yl)methylideneamino]cyclohexanecarboxamide;STK078699;AKOS000493380;AN-329/40926347;N'-[(E)-(5-bromothiophen-2-yl)methylidene]cyclohexanecarbohydrazide;Row169501	314.008846	3.486290000000002	both	mcescaf	pluskal_nencka_mce_5000_M3_id
NZNUBCLBJSREGO-UHFFFAOYSA-N	NZNUBCLBJSREGO	Cc1ccc(N(Cc2ccccc2OC(=O)c2cnccc2)C2=NS(=O)(=O)c3ccccc23)cc1	Cc1ccc(N(Cc2ccccc2OC(=O)c2cnccc2)C2=NS(=O)(=O)c3ccccc23)cc1	2-{[(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-methylanilino]methyl}phenyl nicotinate	2-{[(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-methylanilino]methyl}phenyl nicotinate;STK181092;AKOS000466627;[2-[(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)methyl]phenyl] pyridine-3-carboxylate;AN-648/41701166;2-{[(1,1-dioxido-1,2-benzothiazol-3-yl)(4-methylphenyl)amino]methyl}phenyl pyridine-3-carboxylate;Row183606	483.125277	3.5950500000000023	positive	mcescaf	pluskal_nencka_mce_5000_M3_id
XRKMJWWQHJENDQ-UHFFFAOYSA-N	XRKMJWWQHJENDQ	COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	N-[3-cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-(2-methoxyphenoxy)acetamide	N-[3-cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-(2-methoxyphenoxy)acetamide;921098-38-6;N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyphenoxy)acetamide;STK945257;AKOS005656970;AO-022/43452450;N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]-2-(2-methoxyphenoxy)acetamide;N~1~-[3-CYANO-1-(2-FURYLMETHYL)-4,5-DIMETHYL-1H-PYRROL-2-YL]-2-(2-METHOXYPHENOXY)ACETAMIDE;Row192450	379.153206	2.11975	both	mcescaf	pluskal_nencka_mce_5000_M3_id
AYTJXAGPYRAKAF-UHFFFAOYSA-N	AYTJXAGPYRAKAF	CC(C)(C)NCc1c(OCc2cccs2)ccc(Br)c1	CC(C)(C)NCc1c(OCc2cccs2)ccc(Br)c1	Oprea1_353334	Oprea1_353334;CHEMBL1626252;AKOS001479100;N-[[5-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine;N-[5-bromo-2-(thien-2-ylmethoxy)benzyl]-N-(tert-butyl)amine;N-[5-BROMO-2-(2-THIENYLMETHOXY)BENZYL]-N-(TERT-BUTYL)AMINE;Row177667	353.044897	4.405870000000004	positive	mcescaf	pluskal_nencka_mce_5000_M3_id
KYGRYQJYVQSEMA-UHFFFAOYSA-N	KYGRYQJYVQSEMA	O=C(Cc1coc2c1c1ccccc1cc2)NC1CCCCC1	O=C(Cc1coc2c1c1ccccc1cc2)NC1CCCCC1	N-cyclohexyl-2-naphtho[2,1-b]furan-1-ylacetamide	N-cyclohexyl-2-naphtho[2,1-b]furan-1-ylacetamide;Oprea1_499331;2-benzo[e][1]benzofuran-1-yl-N-cyclohexylacetamide;AKOS001114720;AF-399/41726121;Z27758605;Row112477	307.157229	3.6658500000000016	positive	mcescaf	pluskal_nencka_mce_5000_M3_id
YIOMLVGVMQNPSG-UHFFFAOYSA-N	YIOMLVGVMQNPSG	CCc1nc(-n2nnc3c2cc(C)c(C)c3)c2c3c(CCCC3)sc2n1	CCc1nc(-n2nnc3c2cc(C)c(C)c3)c2c3c(CCCC3)sc2n1	4-(5,6-dimethyl-1H-1,2,3-benzotriazol-1-yl)-2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine	4-(5,6-dimethyl-1H-1,2,3-benzotriazol-1-yl)-2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine;ChemDiv3_004171;Oprea1_512165;HMS1484N13;STL306349;AKOS001062579;IDI1_022081;4-(5,6-dimethylbenzotriazol-1-yl)-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;UNM000000663201;AF-399/40654088;SR-01000505041;SR-01000505041-1;BRD-K02486549-001-01-0;Z56884807;4-(5,6-dimethyl-1H-benzotriazol-1-yl)-2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine;Row111565	363.151767	3.162840000000002	positive	mcescaf	pluskal_nencka_mce_5000_M3_id
ISNDDOHFGTWSLW-UHFFFAOYSA-N	ISNDDOHFGTWSLW	Cc1csc(-c2c3nccc(-c4ccccc4)n3nc2N)n1	Cc1csc(-c2c3nccc(-c4ccccc4)n3nc2N)n1	3-(4-methyl-1,3-thiazol-2-yl)-7-phenylpyrazolo[1,5-a]pyrimidin-2-amine	3-(4-methyl-1,3-thiazol-2-yl)-7-phenylpyrazolo[1,5-a]pyrimidin-2-amine;AT-207/43457630;Row239072	307.089166	2.00085	missing	mcescaf	pluskal_nencka_mce_5000_M3_id
ATGDHLVANXVEBH-UHFFFAOYSA-N	ATGDHLVANXVEBH	O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1	O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1	N-(5-anilino-1H-tetraazol-1-yl)-2-(2-chloro-6-fluorophenyl)acetamide	N-(5-anilino-1H-tetraazol-1-yl)-2-(2-chloro-6-fluorophenyl)acetamide;Oprea1_437733;N-(5-anilinotetrazol-1-yl)-2-(2-chloro-6-fluorophenyl)acetamide;STK956618;AKOS003793380;AG-690/09571057;2-(2-chloro-6-fluorophenyl)-N-[5-(phenylamino)-1H-tetrazol-1-yl]acetamide;N-(5-ANILINO-1H-1,2,3,4-TETRAAZOL-1-YL)-2-(2-CHLORO-6-FLUOROPHENYL)ACETAMIDE;Row123240	346.074515	1.7060699999999998	both	mcescaf	pluskal_nencka_mce_5000_M4_id
OIOHVWKANUXBKG-UHFFFAOYSA-N	OIOHVWKANUXBKG	Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2c1ccc(O)c2	Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2c1ccc(O)c2	2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide	2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide;920452-55-7;2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide;2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)acetamide;STL237943;AKOS025277078;Row192512	405.132471	2.22333	both	mcescaf	pluskal_nencka_mce_5000_M4_id
BQOVVEJDXLCQPF-UHFFFAOYSA-N	BQOVVEJDXLCQPF	Cc1nn(C(=O)c2cnccc2)c(C)c1Sc1ccc(Br)cc1	Cc1nn(C(=O)c2cnccc2)c(C)c1Sc1ccc(Br)cc1	MLS000572577	MLS000572577;SMR000194076;3-({4-[(4-bromophenyl)thio]-3,5-dimethyl-1H-pyrazol-1-yl}carbonyl)pyridine;AE-641/40790579;[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone;6073-04-7;CBMicro_044020;CHEMBL1333637;BDBM57474;cid_1185497;DTXSID10360844;HMS2476M14;STK976642;AKOS001631575;CCG-107424;BIM-0043987.P001;EU-0072743;SR-01000443944;SR-01000443944-1;[4-[(4-bromophenyl)thio]-3,5-dimethyl-1-pyrazolyl]-(3-pyridinyl)methanone;[4-[(4-bromophenyl)thio]-3,5-dimethyl-pyrazol-1-yl]-(3-pyridyl)methanone;4-bromophenyl 3,5-dimethyl-1-(3-pyridinylcarbonyl)-1H-pyrazol-4-yl sulfide;[4-(4-bromophenyl)sulfanyl-3,5-dimethyl-pyrazol-1-yl]-pyridin-3-yl-methanone;{4-[(4-bromophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}(pyridin-3-yl)methanone;Row107423	387.004095	4.116990000000003	positive	mcescaf	pluskal_nencka_mce_5000_M4_id
HMXNVNFNCJGEMY-UHFFFAOYSA-N	HMXNVNFNCJGEMY	CCOC1OCCn2c1c(Br)c(=O)n(C)c2=O	CCOC1OCCn2c1c(Br)c(=O)n(C)c2=O	9-bromo-1-ethoxy-7-methyl-3,4-dihydropyrimido[6,1-c][1,4]oxazine-6,8(1H,7H)-dione	9-bromo-1-ethoxy-7-methyl-3,4-dihydropyrimido[6,1-c][1,4]oxazine-6,8(1H,7H)-dione;9-bromo-1-ethoxy-7-methyl-3,4-dihydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione;AP-782/41885443;Row220810	304.005869	2.11987	missing	mcescaf	pluskal_nencka_mce_5000_M4_id
WXZGDQWUDAANTN-UHFFFAOYSA-N	WXZGDQWUDAANTN	Cc1ccc(C(=O)Nc2c(C(N)=O)c(-c3cccs3)cs2)o1	Cc1ccc(C(=O)Nc2c(C(N)=O)c(-c3cccs3)cs2)o1	Row159227	Row159227	332.028934	2.8044600000000006	both	mcescaf	pluskal_nencka_mce_5000_M4_id
KXOULRSFQGVJFR-UHFFFAOYSA-N	KXOULRSFQGVJFR	O=C(Cn1nnc(-c2ccc(Br)cc2)n1)N1CCCC1	O=C(Cn1nnc(-c2ccc(Br)cc2)n1)N1CCCC1	5-(4-bromophenyl)-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2H-tetraazole	5-(4-bromophenyl)-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2H-tetraazole;AKOS001223860;AP-853/43387202;Z51620640;2-[5-(4-bromophenyl)tetrazol-2-yl]-1-pyrrolidin-1-ylethanone;Row222315	335.038172	1.34498	missing	mcescaf	pluskal_nencka_mce_5000_M4_id
JZWMEOSWGGSEEF-UHFFFAOYSA-N	JZWMEOSWGGSEEF	O=C(c1cscc1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1	O=C(c1cscc1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1	1787879-71-3	1787879-71-3;2-(1-(thiophene-3-carbonyl)azetidin-3-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione;2-[1-(thiophene-3-carbonyl)azetidin-3-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione;AKOS024571377;F6473-4016;2-[1-(thiophene-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;Row59718	316.088163	1.46899	positive	mcescaf	pluskal_nencka_mce_5000_M4_id
FQEZIFOGGOBEEJ-UHFFFAOYSA-N	FQEZIFOGGOBEEJ	CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1	CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1	N-(4-{[(5-methyl-2-thienyl)methyl]amino}phenyl)pentanamide	N-(4-{[(5-methyl-2-thienyl)methyl]amino}phenyl)pentanamide;ChemDiv3_005545;Oprea1_242057;MLS001196065;CHEMBL1566270;HMS1488M01;HMS2880F18;N-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]pentanamide;STK324084;AKOS001478970;IDI1_023455;SMR000558606;EU-0049392;AN-465/41521235;N-(4-{[(5-methylthien-2-yl)methyl]amino}phenyl)pentanamide;N-(4-{[(5-methylthiophen-2-yl)methyl]amino}phenyl)pentanamide;Row177687	302.145284	3.926680000000002	missing	mcescaf	pluskal_nencka_mce_5000_M4_id
WJGKJSBYYRKSMX-UHFFFAOYSA-N	WJGKJSBYYRKSMX	O=S(=O)(c1ccccc1)c1c2nc(N3CCCCCC3)c3c(ccs3)n2nn1	O=S(=O)(c1ccccc1)c1c2nc(N3CCCCCC3)c3c(ccs3)n2nn1	892730-11-9	892730-11-9;5-(azepan-1-yl)-3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidine;7-(azepan-1-yl)-10-(benzenesulfonyl)-5-thia-1,8,11,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaene;7-(azepan-1-yl)-10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;STL192739;AKOS001937201;F1609-0212;5-(1-AZEPANYL)-3-(PHENYLSULFONYL)THIENO[2,3-E][1,2,3]TRIAZOLO[1,5-A]PYRIMIDINE;Row92430	413.098017	2.31294	positive	mcescaf	pluskal_nencka_mce_5000_M5_id
JDDUVIPVMGQYJT-UHFFFAOYSA-N	JDDUVIPVMGQYJT	c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1	c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1	3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)aniline	3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)aniline;STK511831;AKOS001480235;SDCCGSBI-0093999.P001;AN-465/43369887;Row181173	343.132077	2.40212	both	mcescaf	pluskal_nencka_mce_5000_M5_id
WWVLDJAVSQZSKO-UHFFFAOYSA-N	WWVLDJAVSQZSKO	CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl	CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl	761440-16-8	761440-16-8;2,5-Dichloro-N-(2-(isopropylsulfonyl)phenyl)pyrimidin-4-amine;4-Pyrimidinamine, 2,5-dichloro-N-[2-[(1-methylethyl)sulfonyl]phenyl]-;2,5-dichloro-N-[2-(isopropylsulfonyl)phenyl]pyrimidin-4-amine;2,5-Dichloro-N-[2-(propane-2-sulfonyl)phenyl]pyrimidin-4-amine;MFCD12827956;2,5-Dichloro-N-(2-(isopropylsulfonyl)-phenyl)pyrimidin-4-amine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2,5-Dichloro-N-[2-[(1-methylethyl)sulfonyl]phenyl]-4-pyrimidinamine;2,5-dichloro-n-(2-((1-methylethyl)sulfonyl)phenyl)-4-pyrimidinamine;WWVLDJAVSQZSKO-UHFFFAOYSA-N;SCHEMBL375643;DTXSID30732887;BCP00172;CS-M2830;AKOS016007019;GS-0935;SB17679;AC-29714;SY055325;AM20080942;D5068;2,5-dichloro-N-[2-(propan-2-ylsulfonyl)phenyl]pyrimidin-4-amine;(2,5-dichloro-pyrimidin-4-yl)-[2-(propane-2-sulfonyl)-phenyl]-amine;(2,5-dichloropyrimidin-4-yl)-[2-(propane-2-sulfonyl)-phenyl]-amine;(2,5-Dichloropyrimidin-4-yl)[2-[(propan-2-yl)sulfonyl]phenyl]amine	345.010553	2.839870000000001	missing	mcescaf	pluskal_nencka_mce_5000_M5_id
PVWYURYCPBJONX-UHFFFAOYSA-N	PVWYURYCPBJONX	c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1	c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1	303016-22-0	"303016-22-0;6-(((1H-benzo[d]imidazol-2-yl)thio)methyl)imidazo[2,1-b]thiazole;SCHEMBL11888675;6-(1H-benzimidazol-2-ylsulfanylmethyl)imidazo[2,1-b][1,3]thiazole;STK836221;AKOS001035156;CCG-121070;SR-01000401020;SR-01000401020-1;Z56764792;F1563-0053;2-[(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)sulfanyl]-1H-benzimidazole;1216751-98-2;Row82327;6-(((1H-benzo[d]imidazol-2-yl)thio)methyl)imidazo[2,1-b]thiazole hydrochloride;2-[({imidazo[2,1-b][1,3]thiazol-6-yl}methyl)sulfanyl]-1H-1,3-benzodiazole hydrochloride;AKOS026678882;F0909-0429;""6-(1H-benzimidazol-2-ylsulfanylmethyl)imidazo[2,1-b][1,3]thiazole;hydrochloride"""	286.034688	2.759050000000001	both	mcescaf	pluskal_nencka_mce_5000_M5_id
FTLIIDKRAZGZFS-UHFFFAOYSA-N	FTLIIDKRAZGZFS	CCC(CC)C(=O)Nc1nonc1-c1cc2c(cc1)CCCC2	CCC(CC)C(=O)Nc1nonc1-c1cc2c(cc1)CCCC2	2-ethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]butanamide	2-ethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]butanamide;912909-98-9;2-ethyl-N-[4-(5,6,7,8-tetrahydro-2-naphthalenyl)-1,2,5-oxadiazol-3-yl]butanamide;STK625895;AKOS002289875;Row234551	313.179027	3.1200500000000018	both	mcescaf	pluskal_nencka_mce_5000_M5_id
VPYUTHHGVLARNO-UHFFFAOYSA-N	VPYUTHHGVLARNO	CC(C)c1nn2cnn(CCC(=O)O)c(=O)c2c1Br	CC(C)c1nn2cnn(CCC(=O)O)c(=O)c2c1Br	3-[3-bromo-4-oxo-2-(propan-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]propanoic acid	3-[3-bromo-4-oxo-2-(propan-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]propanoic acid;3-(3-bromo-4-oxo-2-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)propanoic acid;2108407-56-1;BBL036605;STL490926;AKOS030505002;VS-13581;AO-022/43512986;3-(3-bromo-2-isopropyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl)propanoic acid;3-(9-bromo-8-isopropyl-(oxo)pyrazolo[1,5-d][1,2,4]triazin-1-yl)propanoic acid;3-[3-bromo-4-oxo-2-(propan-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-5-yl]propanoic acid;Row194125	328.017102	1.88257	negative	mcescaf	pluskal_nencka_mce_5000_M5_id
FCQWLFSQNYAJJX-CPNJWEJPSA-N	FCQWLFSQNYAJJX	CC(=NNC(=O)CCC(=O)Nc1cc(C)c(C)cc1)C1CC1	C/C(=N\NC(=O)CCC(=O)Nc1cc(C)c(C)cc1)C1CC1	4-[2-(1-cyclopropylethylidene)hydrazino]-N-(3,4-dimethylphenyl)-4-oxobutanamide	4-[2-(1-cyclopropylethylidene)hydrazino]-N-(3,4-dimethylphenyl)-4-oxobutanamide;MLS001239980;CHEMBL3192576;STK022833;AKOS000490374;SMR000673382;AN-329/40760540;N'-[(E)-1-cyclopropylethylideneamino]-N-(3,4-dimethylphenyl)butanediamide;4-[(2E)-2-(1-cyclopropylethylidene)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide;Row169023	301.179027	2.43421	missing	mcescaf	pluskal_nencka_mce_5000_M5_id
XZQXJZYTVXNIOJ-UHFFFAOYSA-N	XZQXJZYTVXNIOJ	Cc1cc(C(=O)N(C(=O)c2cccc(C)c2)c2ncccn2)ccc1	Cc1cc(C(=O)N(C(=O)c2cccc(C)c2)c2ncccn2)ccc1	CBMicro_045689	CBMicro_045689;Oprea1_054286;3-methyl-N-(3-methylbenzoyl)-N-pyrimidin-2-ylbenzamide;3-methyl-N-(3-methylbenzoyl)-N-(2-pyrimidinyl)benzamide;STL025180;AKOS003819918;BIM-0045501.P001;UNM000003536501;SR-01000453679;SR-01000453679-1;3-methyl-N-[(3-methylphenyl)carbonyl]-N-(pyrimidin-2-yl)benzamide;Row140393	331.132077	2.9811900000000016	positive	mcescaf	pluskal_nencka_mce_5000_M5_id
GFFVEEGAUDORCT-UHFFFAOYSA-N	GFFVEEGAUDORCT	Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1	Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1	1-(4-methylphenyl)-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7(1H,3H,6H)-trione	1-(4-methylphenyl)-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7(1H,3H,6H)-trione;1-(4-METHYLPHENYL)-5,5-BIS(TRIFLUOROMETHYL)-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]DIAZINO[4,5-D]PYRIMIDINE-2,4,7-TRIONE;MLS000537252;CHEMBL1413001;HMS2416A17;MFCD03819698;STK772512;AKOS001684386;1-(4-methylphenyl)-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-2,4,7-trione;SMR000143769;UNM000000716901;AG-389/42091827;Row119662	408.06571	3.4089600000000004	negative	mcescaf	pluskal_nencka_mce_5000_M6_id
FNOVJEJTUXZKOG-UHFFFAOYSA-N	FNOVJEJTUXZKOG	CCCc1nc2c(-c3ccccc3)c(C)nn2c(Nc2ccncc2)c1	CCCc1nc2c(-c3ccccc3)c(C)nn2c(Nc2ccncc2)c1	903206-94-0	903206-94-0;2-methyl-3-phenyl-5-propyl-N-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;2-methyl-3-phenyl-5-propyl-N-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;N-{2-METHYL-3-PHENYL-5-PROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YL}PYRIDIN-4-AMINE;STK849291;AKOS002294586;AO-022/43452774;F3348-0280;Z431948804;N-(2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(4-pyridinyl)amine;Row192641	343.179696	3.3309500000000014	positive	mcescaf	pluskal_nencka_mce_5000_M6_id
IYIUCSFDAUOOCB-UHFFFAOYSA-N	IYIUCSFDAUOOCB	O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1	O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1	N~1~,N~2~-bis(4-chlorobenzyl)phthalamide	N~1~,N~2~-bis(4-chlorobenzyl)phthalamide;Oprea1_141075;1-N,2-N-bis[(4-chlorophenyl)methyl]benzene-1,2-dicarboxamide;STK435395;AKOS003307716;N,N'-bis(4-chlorobenzyl)benzene-1,2-dicarboxamide;N1N2-BIS[(4-CHLOROPHENYL)METHYL]BENZENE-12-DICARBOXAMIDE;Row152945	412.074533	4.634560000000003	both	mcescaf	pluskal_nencka_mce_5000_M6_id
MRZDLXZEJBXUPC-UHFFFAOYSA-N	MRZDLXZEJBXUPC	O=C(Cn1cccn1)N1CCc2c(C1)c(=O)n1cc(Cl)ccc1n2	O=C(Cn1cccn1)N1CCc2c(C1)c(=O)n1cc(Cl)ccc1n2	2034531-58-1	2034531-58-1;2-(2-(1H-pyrazol-1-yl)acetyl)-8-chloro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one;13-chloro-5-(2-pyrazol-1-ylacetyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one;13-chloro-5-[2-(1H-pyrazol-1-yl)acetyl]-1,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),9,11,13-tetraen-2-one;AKOS025327318;CCG-348238;F6523-3798;Row59013	343.083602	1.70556	missing	mcescaf	pluskal_nencka_mce_5000_M6_id
YIBSWNALSOLWQT-UHFFFAOYSA-N	YIBSWNALSOLWQT	CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1	CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1	1-methyl-N-{4-[(4-morpholinylsulfonyl)methyl]phenyl}-3-propyl-1H-pyrazole-5-carboxamide	1-methyl-N-{4-[(4-morpholinylsulfonyl)methyl]phenyl}-3-propyl-1H-pyrazole-5-carboxamide;AR-011/43368920;2-methyl-N-[4-(morpholin-4-ylsulfonylmethyl)phenyl]-5-propylpyrazole-3-carboxamide;Row232304	406.167476	1.2421600000000004	both	mcescaf	pluskal_nencka_mce_5000_M6_id
ZSTHAFWJDFXSGW-UHFFFAOYSA-N	ZSTHAFWJDFXSGW	Cc1ccc(S(=O)(=O)c2c(N3CCOCC3)oc(-c3cccs3)n2)cc1	Cc1ccc(S(=O)(=O)c2c(N3CCOCC3)oc(-c3cccs3)n2)cc1	627833-51-6	627833-51-6;4-[4-(4-METHYLBENZENESULFONYL)-2-(THIOPHEN-2-YL)-1,3-OXAZOL-5-YL]MORPHOLINE;4-(2-(thiophen-2-yl)-4-tosyloxazol-5-yl)morpholine;4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]morpholine;AKOS001705661;CCG-121130;VU0510553-1;SR-01000150229;SR-01000150229-1;F3140-0012;Row96291	390.070799	2.3495600000000003	positive	mcescaf	pluskal_nencka_mce_5000_M6_id
MVEWMRFXBCKZMY-UHFFFAOYSA-N	MVEWMRFXBCKZMY	O=C(c1c(I)ccc(Cl)c1)c1c(F)cccc1F	O=C(c1c(I)ccc(Cl)c1)c1c(F)cccc1F	869365-97-9	869365-97-9;(5-CHLORO-2-IODOPHENYL)(2,6-DIFLUOROPHENYL)METHANONE;(5-chloro-2-iodophenyl)-(2,6-difluorophenyl)methanone;MVEWMRFXBCKZMY-UHFFFAOYSA-N;SCHEMBL2509357;DTXSID60676422;CS-M0274;MFCD10565698;AKOS015853430;DS-12883;FT-0758919;F31029;(5-Chloro-2-iodo-phenyl)-(2,6-difluoro-phenyl)-methanone	377.911997	4.344380000000002	missing	mcescaf	pluskal_nencka_mce_5000_M6_id
TUGJJMIPZFZUPF-UHFFFAOYSA-N	TUGJJMIPZFZUPF	O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl	O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl	2-chloro-N-[3-(pyridin-4-ylmethylamino)phenyl]benzamide	2-chloro-N-[3-(pyridin-4-ylmethylamino)phenyl]benzamide;2-chloro-N-{3-[(4-pyridinylmethyl)amino]phenyl}benzamide;CHEMBL4162820;426215-87-4;Oprea1_169641;BDBM50291862;STK327956;AKOS001478624;AG-205/12669014;2-chloro-N-{3-[(pyridin-4-ylmethyl)amino]phenyl}benzamide;Row115760	337.09819	3.728760000000002	both	mcescaf	pluskal_nencka_mce_5000_M6_id
CXRNQXFFWARLSJ-UHFFFAOYSA-N	CXRNQXFFWARLSJ	Cn1cc(-c2cc3c(cc2)NCC3)c2c(N)ncnc21	Cn1cc(-c2cc3c(cc2)NCC3)c2c(N)ncnc21	SCHEMBL868609	"SCHEMBL868609;CXRNQXFFWARLSJ-UHFFFAOYSA-N;MFCD22988986;1337596-50-5;6-Amino-7-(5-indolinyl)-9-methyl-7-deazapurine;5-(2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1337533-85-3;5-(Indolin-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine dihydrochloride;5-(2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine dihydrochloride;5-(2,3-Dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo-[2,3-d]pyrimidin-4-amine dihydrochloride;""5-(2,3-dihydro-1H-indol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride"";SCHEMBL868202;UCFAPIQEJXINGM-UHFFFAOYSA-N;AKOS025393355;EK-0212;CS-0111556;E81385;5-(2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine 2HCl;5-(2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine 2HCl salt;5-(2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine-2HCl;5-(2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine2HCl"	265.132745	0.5611299999999999	positive	mcescaf	pluskal_nencka_mce_5000_M7_id
WLPDYFYCFHRJER-UHFFFAOYSA-N	WLPDYFYCFHRJER	NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1	NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1	2-{[5-(10H-phenothiazin-10-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide	2-{[5-(10H-phenothiazin-10-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide;Oprea1_720398;AO-476/15190002;2-[[5-(phenothiazin-10-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;Row203519	370.055818	2.30994	both	mcescaf	pluskal_nencka_mce_5000_M7_id
NVKGJHAQGWCWDI-UHFFFAOYSA-N	NVKGJHAQGWCWDI	Nc1cc(C(F)(F)F)c(-c2c(C(F)(F)F)cc(N)cc2)cc1	Nc1cc(C(F)(F)F)c(-c2c(C(F)(F)F)cc(N)cc2)cc1	2,2'-Bis(trifluoromethyl)benzidine	2,2'-Bis(trifluoromethyl)benzidine;341-58-2;2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;2,2'-Bis(trifluoromethyl)-4,4'-diaminobiphenyl;2,2'-Bis-trifluoromethyl-biphenyl-4,4'-diamine;MLS000033290;4,4'-Diamino-2,2'-bis(trifluoromethyl)biphenyl;MFCD00190155;SMR000009610;2,2'-Bis(trifluoromethyl)-4,4'-biphenyldiamine;4-[4-azanyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;2,2'-BIS(TRIFLUOROMETHYL)BENZIDINE 2,2'-bis(trifluoromethyl)benzidine (TFMB)/(TFDB);TFMB;C14H10F6N2;YSWG084;MLS002538469;SCHEMBL109685;cid_629349;CHEMBL1377207;REGID_for_CID_629349;BDBM56891;NVKGJHAQGWCWDI-UHFFFAOYSA-;AMY8655;DTXSID70348007;HMS1685A04;HMS2280F13;2,2`-Bis(trifluoromethyl)benzidine;2,2'-bis(trifluoromethyl)-benzidine;AKOS000599850;CS-W009898;AS-14398;SY016481;B1711;FT-0609189;2,2'-Bis(trifluoromethyl)benzidine, AldrichCPR;2,2'-bis(trifluoromethyl)biphenyl-4,4'-diamine;2,2'-Bis-(trifluoromethyl)4,4'-diaminobiphenyl;A822103;SR-01000362980;J-019470;SR-01000362980-1;2,2'-bis(trifluoromethyl)-4,4'-diamino-1,1'-biphenyl;2,2 inverted exclamation mark -Bis(trifluoromethyl)benzidine;4'-Amino-2,2'-bis(trifluoromethyl)[1,1'-biphenyl]-4-ylamine #;6,7-DIETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINEHYDROCHLORIDE;[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]amine;2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine(TFDB/TFMB);InChI=1/C14H10F6N2/c15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H,21-22H2	320.074818	3.304940000000001	positive	mcescaf	pluskal_nencka_mce_5000_M7_id
PEVCDMDOTQHPPL-UHFFFAOYSA-N	PEVCDMDOTQHPPL	O=S(=O)(c1ccccc1)n1c(I)cc2c1ncnc2Cl	O=S(=O)(c1ccccc1)n1c(I)cc2c1ncnc2Cl	876343-09-8	876343-09-8;4-CHLORO-6-IODO-7-PHENYLSULFONYL-7H-PYRROLO[2,3-D]PYRIMIDINE;7-(Benzenesulfonyl)-4-chloro-6-iodo-pyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;MFCD17015878;4-Chloro-6-iodo-7-phenylsulfonyl-7H-pyrrolo(2,3-d)pyrimidine;SCHEMBL5004901;DTXSID30725572;PEVCDMDOTQHPPL-UHFFFAOYSA-N;AMY11776;BKB34309;AKOS015950207;PB11200;AS-33445;SY098118;CS-0050137;FT-0684719;EN300-262766;A862494;J-519033;Z2456313334;7-Benzenesulfonyl-4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6-iodo-7-(phenylsulfonyl)-;4-Chloro-6-iodo-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine, AldrichCPR	418.899223	2.389870000000001	positive	mcescaf	pluskal_nencka_mce_5000_M7_id
MXIOBZPVLNQGIU-FQEVSTJZSA-N	MXIOBZPVLNQGIU	Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)C2CCCN2)c1	Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1	131180-63-7	131180-63-7;(S)-Bis(3,5-dimethylphenyl)(pyrrolidin-2-yl)methanol;(S)-alpha,alpha-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol;Bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol;(S)-(-)-2-[Bis(3,5-dimethylphenyl)hydroxymethyl]pyrrolidine;2-Pyrrolidinemethanol, alpha,alpha-bis(3,5-dimethylphenyl)-, (2S)-;SCHEMBL9231480;DTXSID50469527;AKOS025294290;DS-13444;CS-0085703;J-005954;Bis(3,5-dimethylphenyl)[(2S)-pyrrolidin-2-yl]methanol;(S)- alpha , alpha -Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol;(S)-alpha,alpha-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol, >=99% (HPLC)	309.209264	3.579920000000002	positive	mcescaf	pluskal_nencka_mce_5000_M7_id
BMQKMQDSAISGQN-UHFFFAOYSA-N	BMQKMQDSAISGQN	COc1c(Br)c2c(cc1)[nH]c(=O)c1c2ccs1	COc1c(Br)c2c(cc1)[nH]c(=O)c1c2ccs1	9-bromo-8-methoxythieno[2,3-c]quinolin-4(5H)-one	9-bromo-8-methoxythieno[2,3-c]quinolin-4(5H)-one;1338543-57-9;9-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one;SCHEMBL2550490;BMQKMQDSAISGQN-UHFFFAOYSA-N;AKOS027420944;CS-16231;CS-0093904;D72328;9-bromo-8-methoxythieno[2,3-c]quinolin-4(5H)-on;9-bromo-8-methoxythieno[2,3-c]quinolin-4(5H)one;9-bromo-8-methoxy-thieno[2,3-c]quinolin-4(5H)-one	308.945912	3.094540000000001	both	mcescaf	pluskal_nencka_mce_5000_M7_id
VWVZIRPJPFJGFE-UHFFFAOYSA-N	VWVZIRPJPFJGFE	c1ccc(CN2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)cc1	c1ccc(CN2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)cc1	1,3,5-tribenzyl-1,3,5-triazinane	1,3,5-tribenzyl-1,3,5-triazinane;2547-66-2;1,3,5-Tribenzylhexahydro-1,3,5-triazine;1,3,5-Triazine, hexahydro-1,3,5-tris(phenylmethyl)-;NB44XJH3W2;MFCD00014599;NSC-169717;1,3,5-tribenzyl-[1,3,5]triazinane;1,3,5-Tribenzylhexahydro-S-triazine;C24H27N3;EINECS 219-831-7;NSC169717;UNII-NB44XJH3W2;SCHEMBL1639911;DTXSID80180157;VWVZIRPJPFJGFE-UHFFFAOYSA-N;BBL027810;STK525050;AKOS005458915;AM10017;DS-4554;NSC 169717;SY066672;CS-0156276;FT-0742183;D70966;1,3,5-Tribenzylhexahydro-1,3,5-triazine, 98%;A853632;J-016010;Hexahydro-1,3,5-tris(phenylmethyl)-1,3,5-triazine	357.220498	4.214970000000004	missing	mcescaf	pluskal_nencka_mce_5000_M7_id
ZPJLDMNVDPGZIU-UHFFFAOYSA-N	ZPJLDMNVDPGZIU	COCCOc1c(OCCOC)cc2c(Cl)ncnc2c1	COCCOc1c(OCCOC)cc2c(Cl)ncnc2c1	4-chloro-6,7-bis(2-methoxyethoxy)quinazoline	"4-chloro-6,7-bis(2-methoxyethoxy)quinazoline;183322-18-1;Quinazoline, 4-chloro-6,7-bis(2-methoxyethoxy)-;CP-335963;MFCD09751265;K44UPE46KJ;4-Chloro-6,7-bis-(2-methoxy-ethoxy)-quinazoline;4-chloro-6,7-bis-(2-methoxyethoxy)quinazoline;""4-Chloro-6,7-bis(2-methoxyethoxy)quinazoline; 4-Chloro-6,7-bis(2-methoxyethoxy)quinazoline; 4-Chloro-6,7-di(2-methoxyethoxy)quinazoline; 6,7-Bis(2-methoxyethoxy)-4-chloroquinazoline"";PF-508367;4-Chloro-6,7-(2-methoxyethoxy)quinazoline;Erlotinib Chloro Impurity;UNII-K44UPE46KJ;SCHEMBL163465;DTXSID70461407;ZPJLDMNVDPGZIU-UHFFFAOYSA-N;HMS3263I16;BCP26354;Tox21_501087;AKOS015851220;AC-6915;CCG-222391;CS-W007977;GS-4328;SB67325;NCGC00261772-01;PD131069;SY017617;AM20090620;C2774;FT-0650149;4-chloro-6,7-bis(2-methoxyethoxy) quinazoline;4-chloro-6,7-di-(2-methoxyethoxy)quinazoline;4-chloro-6,7-bis (2-methoxyethoxy) quinazoline;4-chloro-6,7-bis (2-methoxyethoxy)-quinazoline;4-chloro-6,7-bis-(2-methoxyethoxy)-quinazoline;4-chloro-6,7-di-(2-methoxyethoxy) quinazoline;CP-335963, >=98% (HPLC);(6,7-bis(2-methoxyethoxy))-4-chloro-quinazoline;A812768;Q-101338"	312.087685	0.9803599999999996	missing	mcescaf	pluskal_nencka_mce_5000_M7_id
UTMYTTZKVTVWNF-UHFFFAOYSA-N	UTMYTTZKVTVWNF	COc1ccc(N2C=C3C(=O)c4ccccc4OC3SCC2=O)cc1	COc1ccc(N2C=C3C(=O)c4ccccc4OC3SCC2=O)cc1	4-(4-methoxyphenyl)-4,11a-dihydro-6H-chromeno[3,2-f][1,4]thiazepine-3,6(2H)-dione	4-(4-methoxyphenyl)-4,11a-dihydro-6H-chromeno[3,2-f][1,4]thiazepine-3,6(2H)-dione;AK-198/36417054;4-(4-methoxyphenyl)-11aH-chromeno[3,2-f][1,4]thiazepine-3,6-dione;Row142607	353.072179	1.90016	positive	mcescaf	pluskal_nencka_mce_5000_M8_id
UDKRPYRRHFEABX-UHFFFAOYSA-N	UDKRPYRRHFEABX	O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1	O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1	2034444-75-0	2034444-75-0;2-(1H-pyrrol-1-yl)-N-[(1r,4r)-4-(pyrimidin-2-yloxy)cyclohexyl]acetamide;N-((1r,4r)-4-(pyrimidin-2-yloxy)cyclohexyl)-2-(1H-pyrrol-1-yl)acetamide;AKOS025318930;F6485-0290;N-(4-pyrimidin-2-yloxycyclohexyl)-2-pyrrol-1-ylacetamide;Row59901	300.158626	1.3220899999999995	missing	mcescaf	pluskal_nencka_mce_5000_M8_id
LTHLNXMCXUAVBU-UDWIEESQSA-N	LTHLNXMCXUAVBU	CCC(Nc1c(C)cc(C)cc1)C(=O)NN=Cc1cccc(C)n1	CCC(Nc1c(C)cc(C)cc1)C(=O)N/N=C/c1cccc(C)n1	2-(2,4-dimethylanilino)-N'-[(6-methyl-2-pyridinyl)methylene]butanohydrazide	2-(2,4-dimethylanilino)-N'-[(6-methyl-2-pyridinyl)methylene]butanohydrazide;STK972353;AK-968/40605417;2-(2,4-dimethylanilino)-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]butanamide;2-[(2,4-dimethylphenyl)amino]-N'-[(E)-(6-methylpyridin-2-yl)methylidene]butanehydrazide;Row157967	324.195011	2.748210000000001	both	mcescaf	pluskal_nencka_mce_5000_M8_id
AYXVOMORPYSBRU-RGVLZGJSSA-N	AYXVOMORPYSBRU	CN(C)c1ccc(C=NN2C(=O)C3C4C=CC(CC4)C3C2=O)cc1	CN(C)c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1	2-({(E)-[4-(dimethylamino)phenyl]methylidene}amino)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione	2-({(E)-[4-(dimethylamino)phenyl]methylidene}amino)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione;STK280900;AKOS000366490;AKOS021986217;2-({(E)-[4-(DIMETHYLAMINO)PHENYL]METHYLENE}AMINO)-3A,4,7,7A-TETRAHYDRO-1H-4,7-ETHANOISOINDOLE-1,3(2H)-DIONE;4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione;Row130289	323.163377	1.84838	positive	mcescaf	pluskal_nencka_mce_5000_M8_id
CVOFGXQAPUQZAM-KEBDBYFISA-N	CVOFGXQAPUQZAM	Nc1nonc1C(=O)NN=Cc1c2ccccc2cc2ccccc12	Nc1nonc1C(=O)N/N=C/c1c2ccccc2cc2ccccc12	STK756747	STK756747;AKOS001732076;4-amino-N'-(9-anthrylmethylene)-1,2,5-oxadiazole-3-carbohydrazide;4-AMINO-N'-[(E)-(ANTHRACEN-9-YL)METHYLIDENE]-1,2,5-OXADIAZOLE-3-CARBOHYDRAZIDE;4-amino-N'-[(E)-anthracen-9-ylmethylidene]-1,2,5-oxadiazole-3-carbohydrazide;4-amino-N-[(E)-anthracen-9-ylmethylideneamino]-1,2,5-oxadiazole-3-carboxamide;Row116562	331.106925	1.3752300000000002	both	mcescaf	pluskal_nencka_mce_5000_M8_id
FIMDMSOGMMSESC-UHFFFAOYSA-N	FIMDMSOGMMSESC	CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1	CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1	4-[5-(1-anilinocyclohexyl)tetrazol-1-yl]-N'-propanoylbenzohydrazide	4-[5-(1-anilinocyclohexyl)tetrazol-1-yl]-N'-propanoylbenzohydrazide;4-[5-(1-anilinocyclohexyl)-1H-tetraazol-1-yl]-N'-propionylbenzohydrazide;Row117113	433.222623	2.42476	negative	mcescaf	pluskal_nencka_mce_5000_M8_id
SCIKTLPLGSDNQB-UHFFFAOYSA-N	SCIKTLPLGSDNQB	COC1=CCC2=C(CCNC2Cc2cc(OC)c(O)cc2)C1	COC1=CCC2=C(CCNC2Cc2cc(OC)c(O)cc2)C1	Row106027	Row106027	301.167794	1.94637	positive	mcescaf	pluskal_nencka_mce_5000_M8_id
FVGBVZPZELYCND-UHFFFAOYSA-N	FVGBVZPZELYCND	CCOC(=O)c1c(N=CN(C)C)c2c(N(C)C)ccnc2s1	CCOC(=O)c1c(N=CN(C)C)c2c(N(C)C)ccnc2s1	1164506-81-3	1164506-81-3;ethyl 4-(dimethylamino)-3-{[(dimethylamino)methylene]amino}thieno[2,3-b]pyridine-2-carboxylate;ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate;SMR000054606;MLS000104673;ethyl 4-(dimethylamino)-3-[(E)-[(dimethylamino)methylidene]amino]thieno[2,3-b]pyridine-2-carboxylate;Oprea1_577212;CHEMBL3208768;BDBM42975;cid_2765713;HMS1579F14;HMS2309N24;AKOS005075535;AKOS030243473;10M-077;AH-262/36083010;4-(dimethylamino)-3-(dimethylaminomethyleneamino)thieno[2,3-b]pyridine-2-carboxylic acid ethyl ester;4-(dimethylamino)-3-(dimethylaminomethylideneamino)-2-thieno[2,3-b]pyridinecarboxylic acid ethyl ester;ethyl4-(dimethylamino)-3-[(E)-[(dimethylamino)methylidene]amino]thieno[2,3-b]pyridine-2-carboxylate;Row134938	320.130697	1.51605	positive	mcescaf	pluskal_nencka_mce_5000_M8_id
XZUMJSXPCYDNNR-UHFFFAOYSA-N	XZUMJSXPCYDNNR	O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F	O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F	1334372-63-2	1334372-63-2;3-(6-cyclopropylimidazo[2,1-b]thiazol-3-yl)-N-(2-fluorobenzyl)propanamide;3-(6-cyclopropylimidazo[2,1-b][1,3]thiazol-3-yl)-N-[(2-fluorophenyl)methyl]propanamide;3-{6-cyclopropylimidazo[2,1-b][1,3]thiazol-3-yl}-N-[(2-fluorophenyl)methyl]propanamide;AKOS024507308;VU0642296-1;F5330-0920;Row77262	343.115461	3.282960000000002	both	mcescaf	pluskal_nencka_mce_5000_M9_id
GNNUATACUSZEFH-UHFFFAOYSA-N	GNNUATACUSZEFH	Cc1nn(C(Oc2c(Cl)cc(Cl)cc2)C(=O)C(C)(C)C)c(C)n1	Cc1nn(C(Oc2c(Cl)cc(Cl)cc2)C(=O)C(C)(C)C)c(C)n1	1-(2,4-dichlorophenoxy)-1-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-3,3-dimethyl-2-butanone	1-(2,4-dichlorophenoxy)-1-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-3,3-dimethyl-2-butanone;MLS001180400;CHEMBL2131365;HMS2804B21;SMR000476030;AE-848/36203034;1-(2,4-dichlorophenoxy)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-one;Row109253	355.085432	3.8227100000000025	positive	mcescaf	pluskal_nencka_mce_5000_M9_id
KYJFYLKBWMNNEB-UHFFFAOYSA-N	KYJFYLKBWMNNEB	Cc1cc(C)c(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)cc1	Cc1cc(C)c(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)cc1	1105230-63-4	1105230-63-4;3-{5-[2-(2,4-dimethylphenyl)-2-oxoethyl]-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}-1lambda6-thiolane-1,1-dione;5-(2-(2,4-dimethylphenyl)-2-oxoethyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one;CHEMBL4559590;SCHEMBL15521831;BDBM350126;AKOS016391272;VU0642709-1;US10208043, # 28;F5342-0103;5-(2-(2,4-dimethylphenyl)- 2-oxoethyl)-1-(S,S-dioxo- tetrahydrothiophen-3-yl)- 1H-pyrazolo[3,4- d]pyrimidin-4(5H)-one;5-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-one;Row73350	400.120526	1.7596800000000004	both	mcescaf	pluskal_nencka_mce_5000_M9_id
CUYVSTHFPNJFFT-UHFFFAOYSA-N	CUYVSTHFPNJFFT	Clc1ccc(-c2c3cc(I)ccc3no2)cc1	Clc1ccc(-c2c3cc(I)ccc3no2)cc1	3-(4-chlorophenyl)-5-iodo-2,1-benzoxazole	3-(4-chlorophenyl)-5-iodo-2,1-benzoxazole;313261-50-6;3-(4-chlorophenyl)-5-iodobenzo[c]isoxazole;3-(4-chlorophenyl)-5-iodo-2,1-benzisoxazole;STK759641;AKOS000747668;CCG-289980;EU-0003677;SR-01000420890;SR-01000420890-1;Row115427	354.92609	3.9443600000000014	missing	mcescaf	pluskal_nencka_mce_5000_M9_id
QQPNXBFLCQOIRX-UHFFFAOYSA-N	QQPNXBFLCQOIRX	CSc1c(C#N)c(=O)oc(-c2cc(Cl)c(Cl)cc2)c1	CSc1c(C#N)c(=O)oc(-c2cc(Cl)c(Cl)cc2)c1	2-Oxo-4-(methylthio)-6-(3,4-dichlorophenyl)-2H-pyran-3-carbonitrile	2-Oxo-4-(methylthio)-6-(3,4-dichlorophenyl)-2H-pyran-3-carbonitrile;6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile;AKOS024362264;Row142521	310.957455	4.564330000000002	missing	mcescaf	pluskal_nencka_mce_5000_M9_id
PSWSWZIYNHHYHB-UHFFFAOYSA-N	PSWSWZIYNHHYHB	Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C	Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C	AH-262/36201008	AH-262/36201008;7-chloro-8,10-dimethyl-3-phenyl-5,10-dihydropyridazino[3,4-b]quinoxaline;Row134951	322.098524	2.9731500000000013	both	mcescaf	pluskal_nencka_mce_5000_M9_id
FOAJESKJPPITRD-UHFFFAOYSA-N	FOAJESKJPPITRD	O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1	O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1	2415564-43-9	2415564-43-9;N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H-cyclopenta[c]pyridazine-3-carboxamide;AKOS040725739;N-[2-[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-3-carboxamide;Row75998	368.11071	2.601540000000001	positive	mcescaf	pluskal_nencka_mce_5000_M9_id
OMJZOXYWBVKDMU-UHFFFAOYSA-N	OMJZOXYWBVKDMU	Cc1c(Br)cc(-c2c(C#N)c(N)nc3c2CCCCC3)s1	Cc1c(Br)cc(-c2c(C#N)c(N)nc3c2CCCCC3)s1	2-amino-4-(4-bromo-5-methyl-2-thienyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile	2-amino-4-(4-bromo-5-methyl-2-thienyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile;CBMicro_027084;CCG-18572;AKOS000532864;2-amino-4-(4-bromo-5-methyl(2-thienyl))-5,6,7,8,9-pentahydrocyclohepta[2,1-b]p yridine-3-carbonitrile;2-amino-4-(4-bromo-5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile;BIM-0026960.P001;AG-690/37078024;2-AMINO-4-(4-BROMO-5-METHYLTHIOPHEN-2-YL)-5H,6H,7H,8H,9H-CYCLOHEPTA[B]PYRIDINE-3-CARBONITRILE;Row131240	361.024831	3.6243300000000014	positive	mcescaf	pluskal_nencka_mce_5000_M9_id
OOCIYAGKGITJAH-WSDLNYQXSA-N	OOCIYAGKGITJAH	COc1ccc(C=Nn2c(C)cc(C)c(C#N)c2=O)c2ccccc12	COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c2ccccc12	1-{[(1E)-(4-methoxy-1-naphthyl)methylene]amino}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile	1-{[(1E)-(4-methoxy-1-naphthyl)methylene]amino}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile;STK065956;AKOS000493082;AN-329/40602091;SR-01000081841;SR-01000081841-1;1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile;1-[(E)-[(4-METHOXYNAPHTHALEN-1-YL)METHYLIDENE]AMINO]-4,6-DIMETHYL-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE;1-{[(4-methoxy-1-naphthyl)methylene]amino}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile;1-{[(E)-(4-methoxynaphthalen-1-yl)methylidene]amino}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile;Row168718	331.132077	3.1710400000000023	positive	mcescaf	pluskal_nencka_mce_5000_M10_id
QFRXNFCIQOTBET-UHFFFAOYSA-N	QFRXNFCIQOTBET	COc1ccc(-c2nnc3CN(Cc4cn(C)nc4C)CCn32)cc1	COc1ccc(-c2nnc3CN(Cc4cn(C)nc4C)CCn32)cc1	4-{[3-(4-METHOXYPHENYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]METHYL}-1,3-DIMETHYL-1H-PYRAZOLE	4-{[3-(4-METHOXYPHENYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]METHYL}-1,3-DIMETHYL-1H-PYRAZOLE;AKOS024453340	338.185509	1.0048599999999994	positive	mcescaf	pluskal_nencka_mce_5000_M10_id
VENUHWNWSDJZJV-UHFFFAOYSA-N	VENUHWNWSDJZJV	CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1	CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1	4-[(5-bromofuran-2-yl)carbonyl]-3-ethylpiperazin-2-one	4-[(5-bromofuran-2-yl)carbonyl]-3-ethylpiperazin-2-one;4-(5-bromofuran-2-carbonyl)-3-ethylpiperazin-2-one;4-(5-bromo-2-furoyl)-3-ethyl-2-piperazinone;HMS1634C21;STL064718;AKOS000497127;AKOS017269609;AN-329/43197468;SR-01000014527;SR-01000014527-1;Row172789	300.010954	1.33799	positive	mcescaf	pluskal_nencka_mce_5000_M10_id
ZXPXSHIYMHSQHQ-UHFFFAOYSA-N	ZXPXSHIYMHSQHQ	COc1c(OCc2cc3ccccc3cc2)c(I)cc(CO)c1	COc1c(OCc2cc3ccccc3cc2)c(I)cc(CO)c1	[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methanol	[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methanol;STK198990;AKOS000336581;AH-487/41939804;[3-iodo-5-methoxy-4-(2-naphthylmethoxy)phenyl]methanol;Row137229	420.022242	3.061640000000001	missing	mcescaf	pluskal_nencka_mce_5000_M10_id
ZJEPNTABSZKVMM-UHFFFAOYSA-N	ZJEPNTABSZKVMM	CCc1cc(N2CCN(CCn3nccn3)CC2)nc(SC)n1	CCc1cc(N2CCN(CCn3nccn3)CC2)nc(SC)n1	4-ethyl-2-(methylsulfanyl)-6-{4-[2-(2H-1,2,3-triazol-2-yl)ethyl]piperazin-1-yl}pyrimidine	4-ethyl-2-(methylsulfanyl)-6-{4-[2-(2H-1,2,3-triazol-2-yl)ethyl]piperazin-1-yl}pyrimidine;2640948-60-1;AKOS040875532;Row64108	333.173565	0.6312699999999993	positive	mcescaf	pluskal_nencka_mce_5000_M10_id
GIRHWLIBDCKYSB-UHFFFAOYSA-N	GIRHWLIBDCKYSB	O=C(NCCCNC(=O)c1cccs1)c1cc2ccccc2[nH]1	O=C(NCCCNC(=O)c1cccs1)c1cc2ccccc2[nH]1	N-{3-[(thiophen-2-ylcarbonyl)amino]propyl}-1H-indole-2-carboxamide	N-{3-[(thiophen-2-ylcarbonyl)amino]propyl}-1H-indole-2-carboxamide;N-[3-(thiophene-2-carbonylamino)propyl]-1H-indole-2-carboxamide;892686-86-1;STK242534;AKOS000656110;AO-365/43474718;Z970913752;N-{3-[(2-thienylcarbonyl)amino]propyl}-1H-indole-2-carboxamide;Row202296	327.104148	2.24146	both	mcescaf	pluskal_nencka_mce_5000_M10_id
VKAJDUKIRCEYMR-UHFFFAOYSA-N	VKAJDUKIRCEYMR	Cc1cc(-c2nc(CNC(=O)CCC(F)(F)F)no2)ccc1	Cc1cc(-c2nc(CNC(=O)CCC(F)(F)F)no2)ccc1	4,4,4-trifluoro-N-{[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide	4,4,4-trifluoro-N-{[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide;AKOS021887462	313.103811	2.5142800000000003	positive	mcescaf	pluskal_nencka_mce_5000_M10_id
BKRWEHYIOGQUSG-UHFFFAOYSA-N	BKRWEHYIOGQUSG	COc1cc(C(N)=O)c(Oc2c(NC(C)=O)cccn2)cc1	COc1cc(C(N)=O)c(Oc2c(NC(C)=O)cccn2)cc1	2-{[3-(acetylamino)-2-pyridinyl]oxy}-5-methoxybenzamide	2-{[3-(acetylamino)-2-pyridinyl]oxy}-5-methoxybenzamide;2-(3-acetamidopyridin-2-yl)oxy-5-methoxybenzamide;AI-204/31701062;Row138936	301.106256	0.1172500000000007	both	mcescaf	pluskal_nencka_mce_5000_M10_id
IAFQQWQUGMCVKK-UHFFFAOYSA-N	IAFQQWQUGMCVKK	Clc1cccc(-c2ccc(CNCCCn3ccnc3)o2)c1	Clc1cccc(-c2ccc(CNCCCn3ccnc3)o2)c1	N-{[5-(3-chlorophenyl)-2-furyl]methyl}-N-[3-(1H-imidazol-1-yl)propyl]amine	N-{[5-(3-chlorophenyl)-2-furyl]methyl}-N-[3-(1H-imidazol-1-yl)propyl]amine;HMS3468I10;STK512031;AKOS001480913;AN-465/43411179;N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine;N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-(1H-imidazol-1-yl)propan-1-amine;{[5-(3-chlorophenyl)furan-2-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine	315.11384	3.5416700000000017	positive	mcescaf	pluskal_nencka_mce_5000_M11_id
MFWNKCLOYSRHCJ-UHFFFAOYSA-N	MFWNKCLOYSRHCJ	CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2	CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2	exo-Granisetron (Granisetron Impurity F)	exo-Granisetron (Granisetron Impurity F);1364914-39-5;Granisetron-d3;1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide;Granisetronum [INN-Latin];1-methyl-n-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-1h-indazole-3-carboxamide;BRL 43694;Granisetron base;1-Methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide;1-Methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide;[3H]-granisetron;LY-278584;1224925-64-7;[3H]GRANISETRON;APF-530;[3H]-BRL-43694;SCHEMBL445223;CHEMBL289469;CHEMBL519643;GTPL2292;1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-indazole-3-carboxamide;DTXSID50861188;CHEBI:184693;BCP10022;EX-A1291;HY-B0071;BBL036319;BDBM50000483;PDSP1_001266;PDSP2_001250;STL483411;AKOS015895362;AB07494;CS-1509;SDCCGSBI-0633801.P001;NCGC00186041-01;NCGC00186041-09;LS-14665;FT-0626805;AB01274752-01;AB01274752_02;AB01274752_03;AA-504/10505045;L000281;1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-7-yl)indazole-3-carboxamide;1-Methyl-1H-indazole-3-carboxylic acid (8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-amide;1-Methyl-1H-indazole-3-carboxylic acid (9-methyl-9-aza-bicyclo[3.3.1]non-3-yl)-amide;1-methyl-N-((1S,5R)-9-methyl-9-aza-bicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide;N-(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1-methyl-1H-indazole-3-carboxamide;(BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid (9-methyl-9-aza-bicyclo[3.3.1]non-3-yl)-amide;(granisetron)1-Methyl-1H-indazole-3-carboxylic acid (8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-amide;1-Methyl-1H-indazole-3-carboxylic acid (9-methyl-9-aza-bicyclo[3.3.1]non-3-yl)-amide(BRL 43694);1-Methyl-1H-indazole-3-carboxylic acid (9-methyl-9-aza-bicyclo[3.3.1]non-3-yl)-amide(Granisetron);2-(9-Methyl-3,9-diaza-bicyclo[3.3.1]non-3-yl)-1-(1-methyl-1H-indol-3-yl)-ethanone(Granisetron);Row104439	312.195011	1.83527	positive	mcescaf	pluskal_nencka_mce_5000_M11_id
BHVSZEXEGQWIPK-UHFFFAOYSA-N	BHVSZEXEGQWIPK	CSc1nn(-c2nc(NC(C)C)nc(NC(C)C)n2)cn1	CSc1nn(-c2nc(NC(C)C)nc(NC(C)C)n2)cn1	6-[3-(METHYLSULFANYL)-1H-1,2,4-TRIAZOL-1-YL]-N2,N4-BIS(PROPAN-2-YL)-1,3,5-TRIAZINE-2,4-DIAMINE	6-[3-(METHYLSULFANYL)-1H-1,2,4-TRIAZOL-1-YL]-N2,N4-BIS(PROPAN-2-YL)-1,3,5-TRIAZINE-2,4-DIAMINE;HMS3468L05;STK973041;AKOS004935420;6-[3-(methylsulfanyl)-1H-1,2,4-triazol-1-yl]-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine	308.153164	0.7555599999999993	positive	mcescaf	pluskal_nencka_mce_5000_M11_id
RMYNHTNTNDZZBC-UHFFFAOYSA-N	RMYNHTNTNDZZBC	CC(Cc1ccco1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N	CC(Cc1ccco1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N	Row194383	Row194383	365.119798	3.056860000000001	both	mcescaf	pluskal_nencka_mce_5000_M11_id
ZJGSUTHNEXTAJJ-UHFFFAOYSA-N	ZJGSUTHNEXTAJJ	O=C(NCc1noc(C2CCCC2)n1)c1coc(C2CC2)n1	O=C(NCc1noc(C2CCCC2)n1)c1coc(C2CC2)n1	N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide	N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide;HMS3468N03;AKOS004935668	302.13789	2.3037600000000005	positive	mcescaf	pluskal_nencka_mce_5000_M11_id
QGFZWIJGDSWWST-UHFFFAOYSA-N	QGFZWIJGDSWWST	O=C(CN1CCCCC1)N1N=C2c3ccccc3CCC2C1c1cccs1	O=C(CN1CCCCC1)N1N=C2c3ccccc3CCC2C1c1cccs1	Row203784	Row203784	379.171833	3.919870000000003	positive	mcescaf	pluskal_nencka_mce_5000_M11_id
NGPQIHBCJMDKCV-UHFFFAOYSA-N	NGPQIHBCJMDKCV	O=C(NCc1noc(-c2cc(Cl)ccc2)n1)c1coc(-c2ccccc2)n1	O=C(NCc1noc(-c2cc(Cl)ccc2)n1)c1coc(-c2ccccc2)n1	N-{[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-1,3-oxazole-4-carboxamide	N-{[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-1,3-oxazole-4-carboxamide;AKOS021958176;BRD-K70008367-001-01-8	380.067618	3.1055400000000013	missing	mcescaf	pluskal_nencka_mce_5000_M11_id
BTJSLHBTZKCWBU-UHFFFAOYSA-N	BTJSLHBTZKCWBU	O=C1COc2c(cc(S(=O)(=O)Nc3cc4c(cc3)ncn(Cc3ccccc3)c4=O)cc2)N1	O=C1COc2c(cc(S(=O)(=O)Nc3cc4c(cc3)ncn(Cc3ccccc3)c4=O)cc2)N1	N-(3-benzyl-4-oxo-3,4-dihydroquinazolin-6-yl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide	N-(3-benzyl-4-oxo-3,4-dihydroquinazolin-6-yl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide;903196-91-8;N-(3-benzyl-4-oxoquinazolin-6-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide;STK735311;AKOS003396270;AO-080/43378952;N-(3-benzyl-4-oxo-3,4-dihydro-6-quinazolinyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide;N-(3-benzyl-4-oxo-3,4-dihydroquinazolin-6-yl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-sulfonamide;Row196300	462.099791	1.6616199999999992	both	mcescaf	pluskal_nencka_mce_5000_M11_id
QQMHFJKFACNFDB-UHFFFAOYSA-N	QQMHFJKFACNFDB	NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1	NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1	N-(4-sulfamoylphenyl)morpholine-4-carbothioamide	N-(4-sulfamoylphenyl)morpholine-4-carbothioamide;STK046159;AKOS003320296;AJ-292/41694666;SR-01000264499;SR-01000264499-1;N-[4-(aminosulfonyl)phenyl]-4-morpholinecarbothioamide;Row141387	301.055483	-0.1256199999999991	both	mcescaf	pluskal_nencka_mce_5000_M12_id
DNWWLMJFWJSJIO-UHFFFAOYSA-N	DNWWLMJFWJSJIO	COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1	COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1	methyl 3-[({[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)methyl]benzoate	methyl 3-[({[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)methyl]benzoate;methyl 3-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoate;METHYL 3-[({2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)SULFANYL]ACETYL}AMINO)METHYL]BENZOATE;STK735875;AKOS001738602;AO-080/43378400;methyl 3-[({[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)methyl]benzoate;Row196218	338.050732	0.71736	both	mcescaf	pluskal_nencka_mce_5000_M12_id
NMXGURPTOJIXGF-UHFFFAOYSA-N	NMXGURPTOJIXGF	O=C(CC1CCCC1)NCCn1ncc2c1ncn(Cc1cc(Cl)ccc1)c2=O	O=C(CC1CCCC1)NCCn1ncc2c1ncn(Cc1cc(Cl)ccc1)c2=O	922110-89-2	922110-89-2;N-(2-(5-(3-chlorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-cyclopentylacetamide;N-(2-{5-[(3-chlorophenyl)methyl]-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl)-2-cyclopentylacetamide;N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyclopentylacetamide;AKOS024639494;F2323-0445;Row75241	413.161853	3.407960000000002	both	mcescaf	pluskal_nencka_mce_5000_M12_id
AWVKMFIGCDUCDT-UHFFFAOYSA-N	AWVKMFIGCDUCDT	Cc1c(NS(=O)(=O)c2c(C)cc(C)c(-n3cnnn3)c2C)c(C)ccc1	Cc1c(NS(=O)(=O)c2c(C)cc(C)c(-n3cnnn3)c2C)c(C)ccc1	N-(2,6-dimethylphenyl)-2,4,6-trimethyl-3-(1H-tetraazol-1-yl)benzenesulfonamide	N-(2,6-dimethylphenyl)-2,4,6-trimethyl-3-(1H-tetraazol-1-yl)benzenesulfonamide;AKOS003387018;N-(2,6-dimethylphenyl)-2,4,6-trimethyl-3-(tetrazol-1-yl)benzenesulfonamide;(2,6-dimethylphenyl)[(2,4,6-trimethyl-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]a mine;AO-080/43378983;N-(2,6-dimethylphenyl)-2,4,6-trimethyl-3-(1H-tetrazol-1-yl)benzenesulfonamide;Row196310	371.141596	2.05302	negative	mcescaf	pluskal_nencka_mce_5000_M12_id
KXLWPFYBKZYMDQ-UHFFFAOYSA-N	KXLWPFYBKZYMDQ	Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2	Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2	923107-23-7	923107-23-7;1-{2-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5,6-dimethyl-1H-1,3-benzodiazole;STK858485;AKOS000271873;3-(2-(5,6-dimethyl-1H-benzo[d]imidazol-1-yl)ethyl)-5-(furan-2-yl)-1,2,4-oxadiazole;AB00678256-01;F2275-0592;1-{2-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5,6-dimethyl-1H-benzimidazole;Row90518	308.127326	2.566270000000001	positive	mcescaf	pluskal_nencka_mce_5000_M12_id
LOHHERLGJHQIKL-UHFFFAOYSA-N	LOHHERLGJHQIKL	CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=S)[nH]1)C2c1c(Cl)cc(Cl)cc1	CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=S)[nH]1)C2c1c(Cl)cc(Cl)cc1	5-(2,4-dichlorophenyl)-8,8-dimethyl-2-thioxo-2,3,5,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione	5-(2,4-dichlorophenyl)-8,8-dimethyl-2-thioxo-2,3,5,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione;AO-476/40921685;5-(2,4-dichlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione;Row203756	421.041853	5.349750000000003	both	mcescaf	pluskal_nencka_mce_5000_M12_id
OAMLDQZERFBFCQ-UHFFFAOYSA-N	OAMLDQZERFBFCQ	CCSc1nn2c(C)c(-c3nc(N4CCN(C)CC4)ncc3)cnc2n1	CCSc1nn2c(C)c(-c3nc(N4CCN(C)CC4)ncc3)cnc2n1	STL122015	STL122015;AKOS004900093;2-(ethylsulfanyl)-7-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl][1,2,4]triazolo[1,5-a]pyrimidine;2-(ethylthio)-7-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl][1,2,4]triazolo[1,5-a]pyrimidine;4-[2-(ETHYLSULFANYL)-7-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL]-2-(4-METHYLPIPERAZIN-1-YL)PYRIMIDINE	370.168814	0.6159599999999994	positive	mcescaf	pluskal_nencka_mce_5000_M12_id
CYFNCZCKUMVNJB-UHFFFAOYSA-N	CYFNCZCKUMVNJB	COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl	COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl	MLS000712462	MLS000712462;SMR000282229;methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate;CHEMBL1735855;BDBM51170;cid_2848994;HMS2699F03;AKOS000659462;methyl 5-(4-benzamido-3-chloranyl-thiolan-2-yl)pentanoate;5-(4-benzamido-3-chloro-2-thiolanyl)pentanoic acid methyl ester;5-(4-benzamido-3-chloro-tetrahydrothiophen-2-yl)valeric acid methyl ester;Row134562	355.100892	3.186490000000001	both	mcescaf	pluskal_nencka_mce_5000_M12_id
WDYFZPWKBMYXMD-UHFFFAOYSA-N	WDYFZPWKBMYXMD	Cc1c(C(=O)N2CCCC2)c(C(F)(F)F)nn1C1CCN(C)CC1	Cc1c(C(=O)N2CCCC2)c(C(F)(F)F)nn1C1CCN(C)CC1	1226456-87-6	1226456-87-6;1-methyl-4-[5-methyl-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine;F5366-0003;AKOS024507947;VU0642813-1;(5-methyl-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)-1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone;Row62725	344.182396	2.548890000000001	positive	mcescaf	pluskal_nencka_mce_5000_M13_id
VLJZIHBOFLEFES-UHFFFAOYSA-N	VLJZIHBOFLEFES	O=S(=O)(NCc1cc(-c2cscc2)ncc1)c1ccccc1C(F)(F)F	O=S(=O)(NCc1cc(-c2cscc2)ncc1)c1ccccc1C(F)(F)F	2034433-15-1	2034433-15-1;N-((2-(thiophen-3-yl)pyridin-4-yl)methyl)-2-(trifluoromethyl)benzenesulfonamide;N-{[2-(thiophen-3-yl)pyridin-4-yl]methyl}-2-(trifluoromethyl)benzene-1-sulfonamide;AKOS025318325;F6482-7340;N-[(2-thiophen-3-ylpyridin-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide;Row78375	398.037054	3.7099500000000014	both	mcescaf	pluskal_nencka_mce_5000_M13_id
DAAPQMKUXCGARN-UHFFFAOYSA-N	DAAPQMKUXCGARN	Cc1cc2c(cc1)N(C(=O)c1nn(Cc3ccc(F)cc3)c(=O)cc1)CCC2	Cc1cc2c(cc1)N(C(=O)c1nn(Cc3ccc(F)cc3)c(=O)cc1)CCC2	1040637-76-0	1040637-76-0;2-[(4-fluorophenyl)methyl]-6-(6-methyl-1,2,3,4-tetrahydroquinoline-1-carbonyl)-2,3-dihydropyridazin-3-one;F5320-0339;AKOS024506718;2-(4-fluorobenzyl)-6-(6-methyl-1,2,3,4-tetrahydroquinoline-1-carbonyl)pyridazin-3(2H)-one;Row82351	377.153955	3.6325600000000025	positive	mcescaf	pluskal_nencka_mce_5000_M13_id
YLZBQUPCPVNRSJ-UHFFFAOYSA-N	YLZBQUPCPVNRSJ	Cn1nc(C(F)(F)F)cc1C(=O)N1CCCC1c1ccc(F)cc1	Cn1nc(C(F)(F)F)cc1C(=O)N1CCCC1c1ccc(F)cc1	5-[2-(4-FLUOROPHENYL)PYRROLIDINE-1-CARBONYL]-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE	5-[2-(4-FLUOROPHENYL)PYRROLIDINE-1-CARBONYL]-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE;HMS3457D05;AKOS004921665	341.115125	3.3911700000000025	missing	mcescaf	pluskal_nencka_mce_5000_M13_id
IYBULWCPCAYTDU-UHFFFAOYSA-N	IYBULWCPCAYTDU	Clc1cc2c(N3C4CCC3c3c(C4)[nH]nc3)ncnc2cc1	Clc1cc2c(N3C4CCC3c3c(C4)[nH]nc3)ncnc2cc1	2380166-82-3	2380166-82-3;11-(6-chloroquinazolin-4-yl)-4,5,11-triazatricyclo[6.2.1.0^{2,6}]undeca-2(6),3-diene;AKOS040720160;11-(6-Chloroquinazolin-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene;Row69389	311.093773	2.35405	positive	mcescaf	pluskal_nencka_mce_5000_M13_id
XXEWBPLAUFPAIJ-UHFFFAOYSA-N	XXEWBPLAUFPAIJ	CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1	CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1	1-[3-(3-CYCLOPROPYL-1,2,4-OXADIAZOL-5-YL)-1-METHYL-1H,4H,5H,6H,7H-PYRAZOLO[4,3-C]PYRIDIN-5-YL]-2-[1-(PROPAN-2-YL)PIPERIDIN-4-YL]ETHAN-1-ONE	1-[3-(3-CYCLOPROPYL-1,2,4-OXADIAZOL-5-YL)-1-METHYL-1H,4H,5H,6H,7H-PYRAZOLO[4,3-C]PYRIDIN-5-YL]-2-[1-(PROPAN-2-YL)PIPERIDIN-4-YL]ETHAN-1-ONE;HMS3551C04;AKOS021864624	412.258674	2.19855	positive	mcescaf	pluskal_nencka_mce_5000_M13_id
ASFIIBUDFDBDRV-UHFFFAOYSA-N	ASFIIBUDFDBDRV	OC(CCNc1c2cc(Cl)ccc2ncn1)c1cscc1	OC(CCNc1c2cc(Cl)ccc2ncn1)c1cscc1	2415509-48-5	2415509-48-5;3-[(6-chloroquinazolin-4-yl)amino]-1-(thiophen-3-yl)propan-1-ol;AKOS040719768;3-[(6-Chloroquinazolin-4-yl)amino]-1-thiophen-3-ylpropan-1-ol;Row82381	319.054611	3.016560000000001	both	mcescaf	pluskal_nencka_mce_5000_M13_id
RINTYJKGVUBUQR-UHFFFAOYSA-N	RINTYJKGVUBUQR	CCC(=O)NCc1ccc(-c2noc(C3CCN(C(C)=O)CC3)n2)s1	CCC(=O)NCc1ccc(-c2noc(C3CCN(C(C)=O)CC3)n2)s1	N-({5-[5-(1-ACETYLPIPERIDIN-4-YL)-1,2,4-OXADIAZOL-3-YL]THIOPHEN-2-YL}METHYL)PROPANAMIDE	N-({5-[5-(1-ACETYLPIPERIDIN-4-YL)-1,2,4-OXADIAZOL-3-YL]THIOPHEN-2-YL}METHYL)PROPANAMIDE;AKOS021731998	362.141262	2.06076	both	mcescaf	pluskal_nencka_mce_5000_M13_id
RDTAAFXREHAATP-UHFFFAOYSA-N	RDTAAFXREHAATP	COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O	COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O	1040660-29-4	1040660-29-4;N-(2-{7-methoxy-1,8-dioxo-1H,2H,3H,4H,8H-pyrido[1,2-a]pyrazin-2-yl}ethyl)-2-methylpropanamide;F5383-0046;AKOS024508336;N-(2-(7-methoxy-1,8-dioxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2(8H)-yl)ethyl)isobutyramide;Row65289	307.153206	0.4676699999999993	both	mcescaf	pluskal_nencka_mce_5000_M14_id
GGLSNUYCXLZBAJ-UHFFFAOYSA-N	GGLSNUYCXLZBAJ	COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1	COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1	7-(3-METHOXYBENZOYL)-3-(PROPAN-2-YL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZINE	7-(3-METHOXYBENZOYL)-3-(PROPAN-2-YL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZINE;AKOS025229675	300.158626	1.4395599999999995	positive	mcescaf	pluskal_nencka_mce_5000_M14_id
HNFNNDXTMQRPEQ-UHFFFAOYSA-N	HNFNNDXTMQRPEQ	O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(N2C(=O)CCC2=O)cc1	O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(N2C(=O)CCC2=O)cc1	1215842-13-9	"1215842-13-9;Row88589;N-(4-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)thiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide hydrochloride;4-(2,5-dioxopyrrolidin-1-yl)-N-{4-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,3-thiazol-2-yl}benzamide hydrochloride;""N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride"";AKOS026685409;VU0643398-1;F5450-0502"	446.141262	2.627040000000001	both	mcescaf	pluskal_nencka_mce_5000_M14_id
UEKCRLHLFXXMLA-UHFFFAOYSA-N	UEKCRLHLFXXMLA	CCCn1nc(C)cc1CN(C)C(=O)c1cn2ccccc2n1	CCCn1nc(C)cc1CN(C)C(=O)c1cn2ccccc2n1	CHEMBL4931133	"CHEMBL4931133;AKOS024453263;""""""N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-5-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide"""""";N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-5-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide"	311.17461	2.1430800000000003	positive	mcescaf	pluskal_nencka_mce_5000_M14_id
RTKFGZLYNHZAAP-UHFFFAOYSA-N	RTKFGZLYNHZAAP	CCCCC(=O)N1CCN(Cc2nc(C)cs2)CC1	CCCCC(=O)N1CCN(Cc2nc(C)cs2)CC1	1323604-72-3	"1323604-72-3;Row64478;1-(4-((4-methylthiazol-2-yl)methyl)piperazin-1-yl)pentan-1-one hydrochloride;1-{4-[(4-METHYL-1,3-THIAZOL-2-YL)METHYL]PIPERAZIN-1-YL}PENTAN-1-ONE HYDROCHLORIDE;AKOS026685438;F5461-0044;""1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]pentan-1-one;hydrochloride"""	281.156183	2.1765	positive	mcescaf	pluskal_nencka_mce_5000_M14_id
PHMHMNBAJFRPCN-UHFFFAOYSA-N	PHMHMNBAJFRPCN	O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1	O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1	2034444-21-6	2034444-21-6;2-(1,2-benzoxazol-3-yl)-N-{[2-(thiophen-2-yl)pyridin-3-yl]methyl}acetamide;2-(benzo[d]isoxazol-3-yl)-N-((2-(thiophen-2-yl)pyridin-3-yl)methyl)acetamide;AKOS025318414;F6482-7606;2-(1,2-benzoxazol-3-yl)-N-[(2-thiophen-2-ylpyridin-3-yl)methyl]acetamide;Row76344	349.088498	2.892340000000001	both	mcescaf	pluskal_nencka_mce_5000_M14_id
VFJGGNXTCFBRNT-UHFFFAOYSA-N	VFJGGNXTCFBRNT	O=S(=O)(c1cn2cnnc2cc1)N(Cc1cc(F)cc(F)c1)c1cc(F)cc(F)c1	O=S(=O)(c1cn2cnnc2cc1)N(Cc1cc(F)cc(F)c1)c1cc(F)cc(F)c1	1251628-83-7	1251628-83-7;N-(3,5-difluorophenyl)-N-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;CHEMBL4577149;HMS3561P02;AKOS021971353;VU0625046-1;F3406-8576;N-(3,5-difluorobenzyl)-N-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;N~6~-(3,5-difluorobenzyl)-N~6~-(3,5-difluorophenyl)[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;Row95004	436.06171	2.923660000000001	both	mcescaf	pluskal_nencka_mce_5000_M14_id
HWYUYQDGWMJVIJ-UHFFFAOYSA-N	HWYUYQDGWMJVIJ	CCOC(=O)C1CCC(CNC(=O)NC2CCN(c3ncnc4c3CCCC4)CC2)CC1	CCOC(=O)C1CCC(CNC(=O)NC2CCN(c3ncnc4c3CCCC4)CC2)CC1	ethyl 4-((3-(1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl)ureido)methyl)cyclohexanecarboxylate	ethyl 4-((3-(1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl)ureido)methyl)cyclohexanecarboxylate;2034595-58-7;ethyl 4-[[[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]carbamoylamino]methyl]cyclohexane-1-carboxylate;AKOS025326126;F6523-0718;Row78676	443.28964	2.50287	both	mcescaf	pluskal_nencka_mce_5000_M14_id
LGNMTTKXCKEPOS-UHFFFAOYSA-N	LGNMTTKXCKEPOS	O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21	O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21	1251709-25-7	1251709-25-7;N-(2,3-dihydro-1H-inden-1-yl)-2-{8-oxo-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),2,11,13-tetraen-9-yl}acetamide;HMS3489O07;AKOS040696134;N-(2,3-Dihydro-1H-inden-1-yl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide;Row86532	373.179027	2.8388600000000013	positive	mcescaf	pluskal_nencka_mce_5000_M15_id
QOPXJJBDUPTVFU-UHFFFAOYSA-N	QOPXJJBDUPTVFU	CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1	CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1	2034410-57-4	2034410-57-4;N-((3-(1-ethyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl)methyl)-4-(piperidin-1-ylmethyl)benzamide;N-{[3-(1-ethyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(piperidin-1-yl)methyl]benzamide;AKOS025327049;F6523-2952;N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide;Row73179	393.216475	2.929750000000001	both	mcescaf	pluskal_nencka_mce_5000_M15_id
HBHFLVQNKUDSQX-UHFFFAOYSA-N	HBHFLVQNKUDSQX	CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCCOC	CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCCOC	4-(4-chlorophenyl)-1-ethyl-N-(2-methoxyethyl)-1H-pyrrole-2-carboxamide	4-(4-chlorophenyl)-1-ethyl-N-(2-methoxyethyl)-1H-pyrrole-2-carboxamide;AKOS024441872;NCGC00426650-01	306.113506	2.769870000000001	positive	mcescaf	pluskal_nencka_mce_5000_M15_id
CTHPMHZPECQQFU-UHFFFAOYSA-N	CTHPMHZPECQQFU	COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1	COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1	2034546-17-1	2034546-17-1;4-chloro-2-methoxy-N-(2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)ethyl)benzamide;4-chloro-2-methoxy-N-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]benzamide;4-chloro-2-methoxy-N-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}ethyl)benzamide;AKOS025327206;F6523-3562;Row64795	363.04444	2.5043500000000005	both	mcescaf	pluskal_nencka_mce_5000_M15_id
HTMDNZHOOCFPCJ-UHFFFAOYSA-N	HTMDNZHOOCFPCJ	COc1c2nc(N(Cc3ccco3)C(=O)Cc3cc4c(cc3)OCO4)sc2c(C)cc1	COc1c2nc(N(Cc3ccco3)C(=O)Cc3cc4c(cc3)OCO4)sc2c(C)cc1	922117-77-9	922117-77-9;2-(2H-1,3-benzodioxol-5-yl)-N-[(furan-2-yl)methyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;2-(benzo[d][1,3]dioxol-5-yl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)acetamide;AKOS024638260;SR-01000911928;SR-01000911928-1;F2300-0765;2-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;Row103812	436.109293	2.35053	positive	mcescaf	pluskal_nencka_mce_5000_M15_id
QFZBWBASJOWTNS-UHFFFAOYSA-N	QFZBWBASJOWTNS	CC1CCN(C(=O)N2CCN(c3c(Cl)ccc(Cl)c3)CC2)CC1	CC1CCN(C(=O)N2CCN(c3c(Cl)ccc(Cl)c3)CC2)CC1	4-(2,5-dichlorophenyl)piperazinyl 4-methylpiperidyl ketone	4-(2,5-dichlorophenyl)piperazinyl 4-methylpiperidyl ketone;890601-25-9;[4-(2,5-dichlorophenyl)piperazin-1-yl]-(4-methylpiperidin-1-yl)methanone;AKOS002266366;CCG-357611;AP-124/43383026;Z274554094;1-(2,5-dichlorophenyl)-4-[(4-methyl-1-piperidinyl)carbonyl]piperazine;Row210374	355.121818	3.5866900000000026	positive	mcescaf	pluskal_nencka_mce_5000_M15_id
CEGQNWIQLKVBNO-UHFFFAOYSA-N	CEGQNWIQLKVBNO	Cc1c(C)cc(C(=O)NCCc2cc3c(cc2)N(C)CCC3)cc1	Cc1c(C)cc(C(=O)NCCc2cc3c(cc2)N(C)CCC3)cc1	946362-64-7	946362-64-7;3,4-dimethyl-N-(2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl)benzamide;3,4-dimethyl-N-[2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl]benzamide;AKOS024634822;CCG-355675;F2271-0069;3,4-dimethyl-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]benzamide;Row90851	322.204513	3.0041800000000016	positive	mcescaf	pluskal_nencka_mce_5000_M15_id
DXRIJRWXZCZAHA-UHFFFAOYSA-N	DXRIJRWXZCZAHA	CN1CCN(CC(C#N)Cc2noc(-c3ccccc3Cl)c2)CC1	CN1CCN(CC(C#N)Cc2noc(-c3ccccc3Cl)c2)CC1	AT-417/43484760	AT-417/43484760;3-[5-(2-chlorophenyl)-3-isoxazolyl]-2-[(4-methyl-1-piperazinyl)methyl]propanenitrile;Row239109	344.140389	2.4899500000000003	positive	mcescaf	pluskal_nencka_mce_5000_M15_id
VZMDPOLSPNYABK-UHFFFAOYSA-N	VZMDPOLSPNYABK	COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1	COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1	1021225-01-3	1021225-01-3;1-{2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl}-2-methyl-1H-benzimidazole;1-{2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl}-2-methyl-1H-1,3-benzodiazole;5-(4-methoxyphenyl)-3-(2-(2-methyl-1H-benzo[d]imidazol-1-yl)ethyl)-1,2,4-oxadiazole;F2275-0015;STK914362;AKOS005655397;SR-01000911675;SR-01000911675-1;Row90127	334.142976	2.2657500000000006	positive	mcescaf	pluskal_nencka_mce_5000_M16_id
LCSRIZKBIIJAEF-UHFFFAOYSA-N	LCSRIZKBIIJAEF	CCCC(=O)N(Cc1ccc(Br)o1)C1CCS(=O)(=O)C1	CCCC(=O)N(Cc1ccc(Br)o1)C1CCS(=O)(=O)C1	STL201288	STL201288;AKOS001525031;AKOS016317547;N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)butanamide;N-[(5-bromo-2-furyl)methyl]-N-(1,1-dioxidotetrahydro-3-thienyl)butanamide;N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)butanamide;N-[(5-BROMOFURAN-2-YL)METHYL]-N-(11-DIOXO-1LAMBDA6-THIOLAN-3-YL)BUTANAMIDE;Row235245	363.013991	2.30319	missing	mcescaf	pluskal_nencka_mce_5000_M16_id
WFQDBJVFKSJEBA-UHFFFAOYSA-N	WFQDBJVFKSJEBA	Cc1cc2c(cc1)Oc1c(cc(NC(=O)C3CC3)cc1)C(=O)N2	Cc1cc2c(cc1)Oc1c(cc(NC(=O)C3CC3)cc1)C(=O)N2	921891-46-5	921891-46-5;N-(8-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepin-2-yl)cyclopropanecarboxamide;N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide;N-{6-methyl-10-oxo-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}cyclopropanecarboxamide;AKOS024634423;F2269-0335;Row81780	308.116092	1.90606	both	mcescaf	pluskal_nencka_mce_5000_M16_id
PCCBWMZDRZJHAX-UHFFFAOYSA-N	PCCBWMZDRZJHAX	COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C=CC(C)=CN32)cc1	COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C=CC(C)=CN32)cc1	4-(4-methoxyphenyl)-7-methyl-2,2-bis(trifluoromethyl)-2H-pyrido[1,2-a][1,3,5]triazine	4-(4-methoxyphenyl)-7-methyl-2,2-bis(trifluoromethyl)-2H-pyrido[1,2-a][1,3,5]triazine;AKOS001719391;4-(4-methoxyphenyl)-7-methyl-2,2-bis(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine;AG-389/15455297;methyl 4-[7-methyl-2,2-bis(trifluoromethyl)-2H-pyrido[1,2-a][1,3,5]triazin-4-yl]phenyl ether;Row119490	389.096281	3.933280000000003	positive	mcescaf	pluskal_nencka_mce_5000_M16_id
KPSGVGPGONTROW-UHFFFAOYSA-N	KPSGVGPGONTROW	O=C(c1nc2ccccc2s1)N1CCN(CCn2cccn2)CC1	O=C(c1nc2ccccc2s1)N1CCN(CCn2cccn2)CC1	1286727-94-3	1286727-94-3;(4-(2-(1H-pyrazol-1-yl)ethyl)piperazin-1-yl)(benzo[d]thiazol-2-yl)methanone;2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperazine-1-carbonyl}-1,3-benzothiazole;AKOS024530341;VU0530597-1;F6057-0199;1,3-benzothiazol-2-yl-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methanone;Row75840	341.131031	1.4676699999999998	positive	mcescaf	pluskal_nencka_mce_5000_M16_id
OHFIWYUGZMKHOZ-UHFFFAOYSA-N	OHFIWYUGZMKHOZ	CN(C)c1nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)nc(N)n1	CN(C)c1nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)nc(N)n1	2-{2-[5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]ethyl}phenol	2-{2-[5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]ethyl}phenol;STK231870;AKOS001739138;2-[2-[5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]phenol;AO-080/43378390;2-{2-[5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}thio)-4-phenyl-4H-1,2,4-triazol-3-yl]ethyl}phenol;Row196212	448.179378	1.1978199999999997	both	mcescaf	pluskal_nencka_mce_5000_M16_id
WWLBKSVQQIEOHQ-UHFFFAOYSA-N	WWLBKSVQQIEOHQ	O=C(CCC(=O)N1CC(c2nc(-c3nccnc3)no2)C1)c1ccccc1	O=C(CCC(=O)N1CC(c2nc(-c3nccnc3)no2)C1)c1ccccc1	1324680-03-6	1324680-03-6;1-phenyl-4-(3-(3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl)azetidin-1-yl)butane-1,4-dione;1-phenyl-4-{3-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl}butane-1,4-dione;AKOS024530828;VU0530995-1;F6064-2123;1-phenyl-4-[3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]butane-1,4-dione;Row79686	363.133139	1.6260599999999998	positive	mcescaf	pluskal_nencka_mce_5000_M16_id
UADZPISJTYOHIF-UHFFFAOYSA-N	UADZPISJTYOHIF	Cc1c(C)cc(Nc2nc3nonc3nc2NNC(=O)c2ccccc2)cc1	Cc1c(C)cc(Nc2nc3nonc3nc2NNC(=O)c2ccccc2)cc1	N'-[6-(3,4-dimethylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]benzohydrazide	N'-[6-(3,4-dimethylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]benzohydrazide;N'-[6-(3,4-dimethylanilino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]benzohydrazide;Row130354	375.144373	1.3957599999999992	positive	mcescaf	pluskal_nencka_mce_5000_M16_id
GPYVEFZKOITQNS-UHFFFAOYSA-N	GPYVEFZKOITQNS	O=C(NCC(Cc1cc(F)ccc1)n1cccc1)c1n[nH]c(=O)cc1	O=C(NCC(Cc1cc(F)ccc1)n1cccc1)c1n[nH]c(=O)cc1	N-(3-(3-fluorophenyl)-2-(1H-pyrrol-1-yl)propyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide	N-(3-(3-fluorophenyl)-2-(1H-pyrrol-1-yl)propyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide;1421468-28-1;AKOS024532046;F6107-0023;N-[3-(3-fluorophenyl)-2-pyrrol-1-ylpropyl]-6-oxo-1H-pyridazine-3-carboxamide;Row71102	340.133554	2.714770000000001	negative	mcescaf	pluskal_nencka_mce_5000_M17_id
YWTYOELWFDAXBU-UHFFFAOYSA-N	YWTYOELWFDAXBU	Cc1nn(S(=O)(=O)N2CCC(C)CC2)c(C)c1Br	Cc1nn(S(=O)(=O)N2CCC(C)CC2)c(C)c1Br	CHEMBL4910499	CHEMBL4910499;AP-124/43382898;1-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)sulfonyl]-4-methylpiperidine;Row210263	335.03031	1.97782	missing	mcescaf	pluskal_nencka_mce_5000_M17_id
HJCSPNHJXFZOIN-UHFFFAOYSA-N	HJCSPNHJXFZOIN	O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1	O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1	2034568-65-3	2034568-65-3;3-[(furan-2-yl)methyl]-1-(oxan-4-yl)-3-[(pyridin-2-yl)methyl]urea;1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)urea;AKOS025313690;F6089-9733;1-(furan-2-ylmethyl)-3-(oxan-4-yl)-1-(pyridin-2-ylmethyl)urea;Row67859	315.158292	2.455980000000001	positive	mcescaf	pluskal_nencka_mce_5000_M17_id
ZLRXCIWYYPHBLX-UHFFFAOYSA-N	ZLRXCIWYYPHBLX	COc1cc(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C	COc1cc(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C	915884-79-6	915884-79-6;N-(1-(4-(1H-imidazol-1-yl)phenyl)ethyl)-2,5-dimethoxy-4-methylbenzenesulfonamide;N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,5-dimethoxy-4-methylbenzenesulfonamide;N-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-2,5-dimethoxy-4-methylbenzene-1-sulfonamide;N-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-2,5-dimethoxy-4-methylbenzenesulfonamide;AKOS024482294;VU0363887-2;AP-263/43371374;F3318-0241;Z2238830168;Row214630	401.140927	1.90516	both	mcescaf	pluskal_nencka_mce_5000_M17_id
VTNGUNPXMFGVHQ-UHFFFAOYSA-N	VTNGUNPXMFGVHQ	COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1	COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1	2034343-10-5	2034343-10-5;methyl 7-(3-(tetrahydro-2H-pyran-4-yl)ureido)-3,4-dihydroisoquinoline-2(1H)-carboxylate;methyl 7-{[(oxan-4-yl)carbamoyl]amino}-1,2,3,4-tetrahydroisoquinoline-2-carboxylate;AKOS025313796;F6089-9865;methyl 7-(oxan-4-ylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;Row68392	333.168856	1.6215699999999995	both	mcescaf	pluskal_nencka_mce_5000_M17_id
HYMWUQDJKXBZTL-UHFFFAOYSA-N	HYMWUQDJKXBZTL	COc1cc2c(cc1)oc(C(O)c1c(C)oc3c1cc(OC)cc3)c2	COc1cc2c(cc1)oc(C(O)c1c(C)oc3c1cc(OC)cc3)c2	(5-methoxy-1-benzofuran-2-yl)(5-methoxy-2-methyl-1-benzofuran-3-yl)methanol	(5-methoxy-1-benzofuran-2-yl)(5-methoxy-2-methyl-1-benzofuran-3-yl)methanol;(5-methoxy-1-benzofuran-2-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanol;132993-83-0;Oprea1_662952;Oprea1_665402;STK042774;AKOS000666625;AKOS022000801;CCG-112323;EU-0012001;AH-262/31841014;(5-methoxy-2-methylbenzofuran-3-yl)(5-methoxybenzofuran-2-yl)methanol;Row134777	338.115424	2.640530000000001	positive	mcescaf	pluskal_nencka_mce_5000_M17_id
XQYOYUSAIDHFPA-UHFFFAOYSA-N	XQYOYUSAIDHFPA	COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1	COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1	2034480-76-5	2034480-76-5;3-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-(oxan-4-yl)urea;1-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)-3-(tetrahydro-2H-pyran-4-yl)urea;AKOS025313683;F6089-9726;1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(oxan-4-yl)urea;Row66547	348.204907	1.7044799999999996	both	mcescaf	pluskal_nencka_mce_5000_M17_id
SECOBUHEJPBJEB-UHFFFAOYSA-N	SECOBUHEJPBJEB	Cc1nc2c(c3c(CCCC3)s2)c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl	Cc1nc2c(c3c(CCCC3)s2)c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl	4-chloro-1-methyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide	4-chloro-1-methyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide;4-CHLORO-1-METHYL-N-[2-METHYL-4-OXO-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-3(4H)-YL]-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-3-CARBOXAMIDE;STK302521;AKOS003994866;4-chloro-1-methyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;AK-968/41923168;Row162256	445.058708	3.632740000000002	both	mcescaf	pluskal_nencka_mce_5000_M17_id
VRRPMPCUMIFDQX-UHFFFAOYSA-N	VRRPMPCUMIFDQX	CC(=O)Nc1cc2c(cc1)CC(C(=O)N1CCCC1)N(C(=O)c1c(F)cccc1F)C2	CC(=O)Nc1cc2c(cc1)CC(C(=O)N1CCCC1)N(C(=O)c1c(F)cccc1F)C2	N-[2-(2,6-DIFLUOROBENZOYL)-3-(PYRROLIDINE-1-CARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL]ACETAMIDE	N-[2-(2,6-DIFLUOROBENZOYL)-3-(PYRROLIDINE-1-CARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL]ACETAMIDE;AKOS021735465	427.170748	2.567960000000001	both	mcescaf	pluskal_nencka_mce_5000_M18_id
IZUPUFJGTVBOJL-RQZCQDPDSA-N	IZUPUFJGTVBOJL	COc1cc(OC)c(C=NNC(=O)CCC2C(=O)NN=C2C)cc1	COc1cc(OC)c(/C=N/NC(=O)CCC2C(=O)NN=C2C)cc1	AKOS024343564	AKOS024343564;N'-[(E)-(2,4-dimethoxyphenyl)methylidene]-3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanohydrazide;Row110227	332.148455	0.0764700000000009	both	mcescaf	pluskal_nencka_mce_5000_M18_id
MIUKQRMTDNUYQT-UHFFFAOYSA-N	MIUKQRMTDNUYQT	COC(=O)CN1C(=O)N(c2cc(F)c(C)cc2)c2c(cccn2)S1(=O)=O	COC(=O)CN1C(=O)N(c2cc(F)c(C)cc2)c2c(cccn2)S1(=O)=O	1251548-21-6	1251548-21-6;methyl 2-(4-(3-fluoro-4-methylphenyl)-1,1-dioxido-3-oxo-3,4-dihydro-2H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl)acetate;methyl 2-[4-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-2H,3H,4H-1lambda6-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]acetate;methyl 2-[4-(3-fluoro-4-methylphenyl)-1,1,3-trioxopyrido[2,3-e][1,2,4]thiadiazin-2-yl]acetate;CHEMBL4940472;AKOS021925355;F3407-0346;METHYL [4-(3-FLUORO-4-METHYLPHENYL)-1,1-DIOXIDO-3-OXO-3,4-DIHYDRO-2H-PYRIDO[2,3-E][1,2,4]THIADIAZIN-2-YL]ACETATE;Row71442	379.06382	1.04058	positive	mcescaf	pluskal_nencka_mce_5000_M18_id
JMGJKUPANZAQQR-DHRITJCHSA-N	JMGJKUPANZAQQR	O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)NN=Cc1ccccn1	O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1	STL362188	STL362188;AKOS022136952;2-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]sulfanyl}-N'-[(E)-pyridin-2-ylmethylidene]acetohydrazide;2-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]thio}-N'-[(E)-2-pyridinylmethylidene]acetohydrazide;Row110218	435.092059	3.7295500000000015	both	mcescaf	pluskal_nencka_mce_5000_M18_id
XLGMSIZANVDPOZ-UHFFFAOYSA-N	XLGMSIZANVDPOZ	COc1c(NC(=O)N2CCC(c3noc(N)c3)CC2)cc(C)cc1	COc1c(NC(=O)N2CCC(c3noc(N)c3)CC2)cc(C)cc1	4-(5-AMINO-1,2-OXAZOL-3-YL)-N-(2-METHOXY-5-METHYLPHENYL)PIPERIDINE-1-CARBOXAMIDE	4-(5-AMINO-1,2-OXAZOL-3-YL)-N-(2-METHOXY-5-METHYLPHENYL)PIPERIDINE-1-CARBOXAMIDE;AKOS024441758	330.169191	1.65227	positive	mcescaf	pluskal_nencka_mce_5000_M18_id
WCFJJPZMQIIEKB-UHFFFAOYSA-N	WCFJJPZMQIIEKB	CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1	CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1	2-(5-chlorothiophen-2-yl)-N-(4-methylpiperazin-1-yl)quinoline-4-carboxamide	2-(5-chlorothiophen-2-yl)-N-(4-methylpiperazin-1-yl)quinoline-4-carboxamide;MLS000936777;CHEMBL1595343;HMS2912E19;AKOS001473558;SMR000621285;Z68181053;2-(5-chloro-2-thienyl)-N-(4-methylpiperazino)-4-quinolinecarboxamide;Row152086	386.09681	2.6457500000000005	both	mcescaf	pluskal_nencka_mce_5000_M18_id
HKWOAGSHAHKUGV-UHFFFAOYSA-N	HKWOAGSHAHKUGV	Cc1c(C)c(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)ccc1	Cc1c(C)c(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)ccc1	N-(2,3-DIMETHYLPHENYL)-2-(4-FLUOROPHENYL)-5H,6H,7H,8H-PYRIDO[4,3-D]PYRIMIDINE-6-CARBOXAMIDE	N-(2,3-DIMETHYLPHENYL)-2-(4-FLUOROPHENYL)-5H,6H,7H,8H-PYRIDO[4,3-D]PYRIMIDINE-6-CARBOXAMIDE;AKOS021918238	376.16994	3.510270000000002	both	mcescaf	pluskal_nencka_mce_5000_M18_id
VIVNAXHWGUSISU-UHFFFAOYSA-N	VIVNAXHWGUSISU	CCN(CC)CCOC(=O)CC1(C)Sc2ccccc2NC1=O	CCN(CC)CCOC(=O)CC1(C)Sc2ccccc2NC1=O	2-(diethylamino)ethyl (2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate	2-(diethylamino)ethyl (2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate;AI-204/31682051;2-(diethylamino)ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate;Row138554	336.150764	2.27598	positive	mcescaf	pluskal_nencka_mce_5000_M18_id
ZRJOLQGEKCJXDC-UHFFFAOYSA-N	ZRJOLQGEKCJXDC	CC(C)(C)C(=O)N1CCC(Nc2ncnc(C(F)(F)F)c2)CC1	CC(C)(C)C(=O)N1CCC(Nc2ncnc(C(F)(F)F)c2)CC1	2415524-08-0	2415524-08-0;2,2-dimethyl-1-(4-{[6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-1-yl)propan-1-one;2,2-Dimethyl-1-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]propan-1-one;AKOS038963561;Row57644	330.166746	2.509080000000001	both	mcescaf	pluskal_nencka_mce_5000_M19_id
ODYRSOYMHZMRMK-UHFFFAOYSA-N	ODYRSOYMHZMRMK	COc1c(NC(=O)c2cnc(C(=O)Nc3c(OC)ccc(C)c3)cc2)cc(C)cc1	COc1c(NC(=O)c2cnc(C(=O)Nc3c(OC)ccc(C)c3)cc2)cc(C)cc1	N,N'-bis(2-methoxy-5-methylphenyl)pyridine-2,5-dicarboxamide	N,N'-bis(2-methoxy-5-methylphenyl)pyridine-2,5-dicarboxamide;N~2~,N~5~-bis(2-methoxy-5-methylphenyl)-2,5-pyridinedicarboxamide;Oprea1_066240;2-N,5-N-bis(2-methoxy-5-methylphenyl)pyridine-2,5-dicarboxamide;STK418342;AKOS003275716;AK-968/12572209;Row152206	405.168856	2.315360000000001	positive	mcescaf	pluskal_nencka_mce_5000_M19_id
RURDKZONUCGMTI-UHFFFAOYSA-N	RURDKZONUCGMTI	CN(C)c1ncnc(NC2CCN(c3nccc(C#N)c3)CC2)c1	CN(C)c1ncnc(NC2CCN(c3nccc(C#N)c3)CC2)c1	2-(4-{[6-(dimethylamino)pyrimidin-4-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile	2-(4-{[6-(dimethylamino)pyrimidin-4-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile;2415501-98-1;AKOS040708474;Row60052	323.185844	0.6936400000000005	positive	mcescaf	pluskal_nencka_mce_5000_M19_id
SVSBMWDRQDUELL-OSBUXOCXSA-N	SVSBMWDRQDUELL	CC1=CC(=O)C2C(C)(C)CCCC2(C)C1CCC(C)(O)C(O)CO	CC1=CC(=O)C2C(C)(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@H](O)CO	Row105347	Row105347	338.24571	2.8486000000000016	both	mcescaf	pluskal_nencka_mce_5000_M19_id
GDDOIUJDOWMDMW-UHFFFAOYSA-N	GDDOIUJDOWMDMW	CN(C)c1nc(N2CCN(c3c(C(F)(F)F)cc(Br)cn3)CC2)ncc1	CN(C)c1nc(N2CCN(c3c(C(F)(F)F)cc(Br)cn3)CC2)ncc1	2-{4-[5-bromo-3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-N,N-dimethylpyrimidin-4-amine	2-{4-[5-bromo-3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-N,N-dimethylpyrimidin-4-amine;2640954-18-1;AKOS040856232;Row97950	430.072841	1.8489600000000008	positive	mcescaf	pluskal_nencka_mce_5000_M19_id
CWTZVDGSHYUWQU-UHFFFAOYSA-N	CWTZVDGSHYUWQU	CC(=O)c1ccc(NC(=O)c2nn(C(=O)OCC(C)C)cc2)cc1	CC(=O)c1ccc(NC(=O)c2nn(C(=O)OCC(C)C)cc2)cc1	isobutyl 3-[(4-acetylanilino)carbonyl]-1H-pyrazole-1-carboxylate	isobutyl 3-[(4-acetylanilino)carbonyl]-1H-pyrazole-1-carboxylate;MLS000706088;CHEMBL1455189;HMS2512B24;2-methylpropyl 3-[(4-acetylphenyl)carbamoyl]pyrazole-1-carboxylate;SMR000227286;Row152850	329.137556	2.488670000000001	positive	mcescaf	pluskal_nencka_mce_5000_M19_id
UAILCIWSUGVIAW-UHFFFAOYSA-N	UAILCIWSUGVIAW	CC(C)CS(=O)(=O)Nc1cc2c(cc1)OCC(C)(C)C(=O)N2	CC(C)CS(=O)(=O)Nc1cc2c(cc1)OCC(C)(C)C(=O)N2	922133-53-7	922133-53-7;N-(3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)-2-methylpropane-1-sulfonamide;N-(3,3-dimethyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-7-yl)-2-methylpropane-1-sulfonamide;AKOS024638051;F2297-0538;N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methylpropane-1-sulfonamide;Row82850	326.130028	1.2177700000000002	both	mcescaf	pluskal_nencka_mce_5000_M19_id
IIALXSDNGRQPII-UHFFFAOYSA-N	IIALXSDNGRQPII	CC1=Cc2ccccc2C2(C#N)C(=S)N(c3ccc(F)cc3)C(=O)N12	CC1=Cc2ccccc2C2(C#N)C(=S)N(c3ccc(F)cc3)C(=O)N12	Oprea1_520257	Oprea1_520257;2-(4-fluorophenyl)-5-methyl-3-oxo-1-sulfanylideneimidazo[5,1-a]isoquinoline-10b-carbonitrile;2-(4-fluorophenyl)-5-methyl-3-oxo-1-thioxo-2,3-dihydroimidazo[5,1-a]isoquinoline-10b(1H)-carbonitrile;Row134208	349.068511	3.698550000000002	missing	mcescaf	pluskal_nencka_mce_5000_M19_id
ZAWSIXZRVQZSTO-UHFFFAOYSA-N	ZAWSIXZRVQZSTO	O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2nnc(-n3cccn3)cc2)CC1	O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2nnc(-n3cccn3)cc2)CC1	1019100-68-5	1019100-68-5;(4-(6-(1H-pyrazol-1-yl)pyridazin-3-yl)piperazin-1-yl)([1,1'-biphenyl]-4-yl)methanone;3-(4-{[1,1'-biphenyl]-4-carbonyl}piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyridazine;F2318-0056;AKOS024638516;(4-phenylphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone;Row92147	410.185509	2.28635	positive	mcescaf	pluskal_nencka_mce_5000_M20_id
SOZSSCDTBMFFHX-UHFFFAOYSA-N	SOZSSCDTBMFFHX	Cc1c(C)c2c(ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)c2)[nH]1	Cc1c(C)c2c(ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)c2)[nH]1	N-[2-(1H-1,3-BENZODIAZOL-2-YL)ETHYL]-2-{[5-(2,3-DIMETHYL-1H-INDOL-5-YL)-1,3,4-OXADIAZOL-2-YL]SULFANYL}ACETAMIDE	N-[2-(1H-1,3-BENZODIAZOL-2-YL)ETHYL]-2-{[5-(2,3-DIMETHYL-1H-INDOL-5-YL)-1,3,4-OXADIAZOL-2-YL]SULFANYL}ACETAMIDE;HMS3456N19;AKOS004920441	446.152495	2.65304	both	mcescaf	pluskal_nencka_mce_5000_M20_id
LSGHXPKFYFWGLP-UHFFFAOYSA-N	LSGHXPKFYFWGLP	O=C(Cc1csc(Nc2cc(Cl)ccc2)n1)NCc1ccco1	O=C(Cc1csc(Nc2cc(Cl)ccc2)n1)NCc1ccco1	1040655-37-5	1040655-37-5;2-(2-((3-chlorophenyl)amino)thiazol-4-yl)-N-(furan-2-ylmethyl)acetamide;2-{2-[(3-chlorophenyl)amino]-1,3-thiazol-4-yl}-N-[(furan-2-yl)methyl]acetamide;AKOS024508225;VU0642993-1;SR-01000922478;SR-01000922478-1;F5382-0837;Row80610	347.049525	3.121360000000001	both	mcescaf	pluskal_nencka_mce_5000_M20_id
ZPZOOQGFJBTWMM-UHFFFAOYSA-N	ZPZOOQGFJBTWMM	Cc1nc2c(CCC2)c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)n1	Cc1nc2c(CCC2)c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)n1	2640947-58-4	2640947-58-4;3-(difluoromethyl)-1-methyl-4-(5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl)-1H-pyrazole;AKOS040872165;Row66199	402.197966	1.4990599999999998	positive	mcescaf	pluskal_nencka_mce_5000_M20_id
HLMIISQJUKHPME-UHFFFAOYSA-N	HLMIISQJUKHPME	CCn1nnc2c1ncnc2N1CCN(C(=O)c2ccc(Br)o2)CC1	CCn1nnc2c1ncnc2N1CCN(C(=O)c2ccc(Br)o2)CC1	1058456-08-8	1058456-08-8;1-(5-bromofuran-2-carbonyl)-4-{3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}piperazine;AKOS024494267;F5062-0271;(5-bromofuran-2-yl)(4-(3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)methanone;Row76621	405.054885	0.6953600000000006	positive	mcescaf	pluskal_nencka_mce_5000_M20_id
ZXOMRUDPVZECDL-UHFFFAOYSA-N	ZXOMRUDPVZECDL	CC(=O)COc1cc(OCC(C)=O)c2c(C)cc(=O)oc2c1	CC(=O)COc1cc(OCC(C)=O)c2c(C)cc(=O)oc2c1	4-methyl-5,7-bis(2-oxopropoxy)-2H-chromen-2-one	4-methyl-5,7-bis(2-oxopropoxy)-2H-chromen-2-one;4-methyl-5,7-bis(2-oxopropoxy)chromen-2-one;CBKinase1_002155;CBKinase1_014555;STL456576;AKOS016377450;5,7-bis(acetonyloxy)-4-methyl-2h-chromen-2-one;AO-375/14491120;SR-01000232700;SR-01000232700-1;BRD-K84049060-001-01-6;Row203345	304.094688	1.52896	both	mcescaf	pluskal_nencka_mce_5000_M20_id
QZUBSBBICSTPFM-UHFFFAOYSA-N	QZUBSBBICSTPFM	Cc1ccc(S(=O)(=O)N(Cc2cscc2)C2CC2)s1	Cc1ccc(S(=O)(=O)N(Cc2cscc2)C2CC2)s1	1286714-57-5	1286714-57-5;N-cyclopropyl-5-methyl-N-(thiophen-3-ylmethyl)thiophene-2-sulfonamide;N-cyclopropyl-5-methyl-N-[(thiophen-3-yl)methyl]thiophene-2-sulfonamide;AKOS024531720;SR-01000926802;SR-01000926802-1;F6089-7689;Row84800	313.026492	3.253890000000002	missing	mcescaf	pluskal_nencka_mce_5000_M20_id
WCCMLEBYPQIAFD-UHFFFAOYSA-N	WCCMLEBYPQIAFD	COc1c(NC(=O)CC2SC(=NC(C)C)N(C(C)C)C2=O)cc(Cl)cc1	COc1c(NC(=O)CC2SC(=NC(C)C)N(C(C)C)C2=O)cc(Cl)cc1	N-(5-chloro-2-methoxyphenyl)-2-[3-isopropyl-2-(isopropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide	N-(5-chloro-2-methoxyphenyl)-2-[3-isopropyl-2-(isopropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide;N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-yl)acetamide;AG-670/41610918;Row122566	397.12269	2.9509800000000013	both	mcescaf	pluskal_nencka_mce_5000_M20_id
QLPQYTXDMVNSJW-UHFFFAOYSA-N	QLPQYTXDMVNSJW	O=C(c1cscc1)N1CC(c2nc(-c3cc(Cl)ccc3)no2)C1	O=C(c1cscc1)N1CC(c2nc(-c3cc(Cl)ccc3)no2)C1	1351596-50-3	1351596-50-3;(3-(3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl)azetidin-1-yl)(thiophen-3-yl)methanone;[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-thiophen-3-ylmethanone;3-(3-chlorophenyl)-5-[1-(thiophene-3-carbonyl)azetidin-3-yl]-1,2,4-oxadiazole;AKOS024530915;VU0531042-1;F6064-2787;Row86916	345.033875	3.2016600000000013	positive	mcescaf	pluskal_nencka_mce_5000_M21_id
ZWRZMOOSKFCSPP-UHFFFAOYSA-N	ZWRZMOOSKFCSPP	CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1	CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1	MLS000550452	MLS000550452;[4-(benzo[f]benzimidazol-3-ylmethyl)phenyl] acetate;4-(1H-naphtho[2,3-d]imidazol-1-ylmethyl)phenyl acetate;SMR000115768;cid_852026;CHEMBL1525858;BDBM71914;HMS2407A07;[4-(benzo[f]benzimidazol-3-ylmethyl)phenyl] ethanoate;acetic acid [4-(3-benzo[f]benzimidazolylmethyl)phenyl] ester;acetic acid [4-(benzo[f]benzimidazol-3-ylmethyl)phenyl] ester;Row231423	316.121178	2.789140000000001	positive	mcescaf	pluskal_nencka_mce_5000_M21_id
XLZLRPSCEPXPPH-UHFFFAOYSA-N	XLZLRPSCEPXPPH	COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1	COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1	1421450-62-5	1421450-62-5;N-[1-(2-METHOXYETHYL)PIPERIDIN-4-YL]-2-(3-METHOXYPHENYL)ACETAMIDE;N-(1-(2-methoxyethyl)piperidin-4-yl)-2-(3-methoxyphenyl)acetamide;AKOS024532130;VU0532059-1;F6108-0198;Row66827	306.194343	0.9475800000000004	positive	mcescaf	pluskal_nencka_mce_5000_M21_id
UGPDLZRZDOLVEJ-UHFFFAOYSA-N	UGPDLZRZDOLVEJ	O=S(=O)(Nc1nccs1)c1cc(Br)c(Cl)nc1	O=S(=O)(Nc1nccs1)c1cc(Br)c(Cl)nc1	MLS000331728	MLS000331728;CHEMBL1303110;5-bromo-6-chloro-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide;HMS2571F06;STL344760;AKOS002728123;SMR000220777;5-Bromo-6-chloro-pyridine-3-sulfonic acid thiazol-2-ylamide;Row113475	352.869508	2.2661799999999994	negative	mcescaf	pluskal_nencka_mce_5000_M21_id
XGADIKOFMAPVHQ-UHFFFAOYSA-N	XGADIKOFMAPVHQ	O=C(NCC1CCCO1)NCC1(c2cscc2)CCCC1	O=C(NCC1CCCO1)NCC1(c2cscc2)CCCC1	2034537-40-9	2034537-40-9;1-((tetrahydrofuran-2-yl)methyl)-3-((1-(thiophen-3-yl)cyclopentyl)methyl)urea;1-(oxolan-2-ylmethyl)-3-[(1-thiophen-3-ylcyclopentyl)methyl]urea;1-[(oxolan-2-yl)methyl]-3-{[1-(thiophen-3-yl)cyclopentyl]methyl}urea;AKOS025313768;F6089-9835;Row78392	308.155849	2.983390000000001	positive	mcescaf	pluskal_nencka_mce_5000_M21_id
IPZDLSZXZLZHOT-UHFFFAOYSA-N	IPZDLSZXZLZHOT	CCOc1ccc(NC(=S)NNC(=S)NC2C=CCCC2)cc1	CCOc1ccc(NC(=S)NNC(=S)NC2C=CCCC2)cc1	N-(cyclohex-2-en-1-yl)-N'-(4-ethoxyphenyl)hydrazine-1,2-dicarbothioamide	N-(cyclohex-2-en-1-yl)-N'-(4-ethoxyphenyl)hydrazine-1,2-dicarbothioamide;1-cyclohex-2-en-1-yl-3-[(4-ethoxyphenyl)carbamothioylamino]thiourea;STK097048;AKOS000352539;AKOS022081815;3-{[(CYCLOHEX-2-EN-1-YL)CARBAMOTHIOYL]AMINO}-1-(4-ETHOXYPHENYL)THIOUREA;Row197157	350.123503	2.01648	both	mcescaf	pluskal_nencka_mce_5000_M21_id
SZQKNOWYJSSMDS-UHFFFAOYSA-N	SZQKNOWYJSSMDS	O=C(CC1CCCC1)N1CC(c2nc(-c3ncccn3)no2)C1	O=C(CC1CCCC1)N1CC(c2nc(-c3ncccn3)no2)C1	1327316-05-1	1327316-05-1;2-cyclopentyl-1-(3-(3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl)azetidin-1-yl)ethanone;2-cyclopentyl-1-{3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl}ethan-1-one;2-cyclopentyl-1-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;AKOS024796506;F6064-0661;Row61260	313.153875	1.59797	positive	mcescaf	pluskal_nencka_mce_5000_M21_id
WQMOHYVGHSAVHV-UHFFFAOYSA-N	WQMOHYVGHSAVHV	Cc1nc(NS(=O)(=O)c2ccc(Br)c3ccccc23)ccc1	Cc1nc(NS(=O)(=O)c2ccc(Br)c3ccccc23)ccc1	AKOS005140655	AKOS005140655;AP-263/43503657;4-bromo-N-(6-methyl-2-pyridinyl)-1-naphthalenesulfonamide;Row217699	375.988111	3.1347700000000014	both	mcescaf	pluskal_nencka_mce_5000_M21_id
LIFLIAKZILCEHX-UHFFFAOYSA-N	LIFLIAKZILCEHX	CCc1nnc(-c2cn(CC(=O)NCc3cc(Cl)c(F)cc3)c(=O)cc2)o1	CCc1nnc(-c2cn(CC(=O)NCc3cc(Cl)c(F)cc3)c(=O)cc2)o1	N-[(3-CHLORO-4-FLUOROPHENYL)METHYL]-2-[5-(5-ETHYL-1,3,4-OXADIAZOL-2-YL)-2-OXO-1,2-DIHYDROPYRIDIN-1-YL]ACETAMIDE	N-[(3-CHLORO-4-FLUOROPHENYL)METHYL]-2-[5-(5-ETHYL-1,3,4-OXADIAZOL-2-YL)-2-OXO-1,2-DIHYDROPYRIDIN-1-YL]ACETAMIDE;AKOS021803200	390.089496	2.980050000000001	both	mcescaf	pluskal_nencka_mce_5000_M22_id
XPLJNHKHVMWXQE-UHFFFAOYSA-N	XPLJNHKHVMWXQE	Clc1c(-c2ccc(CNc3ncn[nH]3)o2)ccc(Br)c1	Clc1c(-c2ccc(CNc3ncn[nH]3)o2)ccc(Br)c1	N-{[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl}-1H-1,2,4-triazol-3-amine	N-{[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl}-1H-1,2,4-triazol-3-amine;STK285868;AKOS001480709;AN-465/43370031;N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine;N-{[5-(4-bromo-2-chlorophenyl)-2-furyl]methyl}-1H-1,2,4-triazol-3-amine;N-{[5-(4-bromo-2-chlorophenyl)-2-furyl]methyl}-N-(1H-1,2,4-triazol-3-yl)amine;Row181264	351.972651	3.2773600000000007	both	mcescaf	pluskal_nencka_mce_5000_M22_id
MKXRLZMDCSBYDC-UHFFFAOYSA-N	MKXRLZMDCSBYDC	CCCn1cnc2c1cc(-c1noc(C(C)Oc3ccccc3)n1)cc2	CCCn1cnc2c1cc(-c1noc(C(C)Oc3ccccc3)n1)cc2	6-[5-(1-PHENOXYETHYL)-1,2,4-OXADIAZOL-3-YL]-1-PROPYL-1H-1,3-BENZODIAZOLE	6-[5-(1-PHENOXYETHYL)-1,2,4-OXADIAZOL-3-YL]-1-PROPYL-1H-1,3-BENZODIAZOLE;AKOS021782971	348.158626	3.310740000000002	positive	mcescaf	pluskal_nencka_mce_5000_M22_id
LQIWHZFPZLBLPS-UHFFFAOYSA-N	LQIWHZFPZLBLPS	O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1	O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1	N-[2-(2-furoylamino)cyclohexyl]-2-furamide	N-[2-(2-furoylamino)cyclohexyl]-2-furamide;SMR000012285;Oprea1_265105;Oprea1_720896;MLS000072576;MLS002534589;CHEMBL1301040;N-[2-(furan-2-carbonylamino)cyclohexyl]furan-2-carboxamide;HMS1681E11;HMS2173L06;STK023536;AKOS000490516;AKOS016352113;NCGC00034637-02;AB00118739-01;N,N'-cyclohexane-1,2-diyldifuran-2-carboxamide;AN-329/40826218;Z57204275;Row169099	302.126657	2.2341799999999994	positive	mcescaf	pluskal_nencka_mce_5000_M22_id
JGOYSKCDQZZOJN-UHFFFAOYSA-N	JGOYSKCDQZZOJN	Cc1cc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)ccc1	Cc1cc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)ccc1	1-[(3-METHYLPHENYL)METHYL]-3-(THIOMORPHOLINE-4-SULFONYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID	1-[(3-METHYLPHENYL)METHYL]-3-(THIOMORPHOLINE-4-SULFONYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID;AKOS021896032	381.081698	1.4033799999999998	both	mcescaf	pluskal_nencka_mce_5000_M22_id
MFBWUXKEKDYGHW-UHFFFAOYSA-N	MFBWUXKEKDYGHW	COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1	COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1	N-{2-[(4-chlorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-3-amine	N-{2-[(4-chlorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-3-amine;N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine;878713-77-0;STK285872;AKOS000751638;AN-465/14015230;N-{2-[(4-chlorobenzyl)oxy]-3-methoxybenzyl}-N-(4H-1,2,4-triazol-3-yl)amine;Row176797	344.104003	2.24295	both	mcescaf	pluskal_nencka_mce_5000_M22_id
CUYGTWRDESNGJA-UHFFFAOYSA-N	CUYGTWRDESNGJA	Cc1c2c(N)c(C(=O)Nc3cc4c(cc3)OCO4)sc2nc(C(F)F)c1	Cc1c2c(N)c(C(=O)Nc3cc4c(cc3)OCO4)sc2nc(C(F)F)c1	3-amino-N-(1,3-benzodioxol-5-yl)-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide	3-amino-N-(1,3-benzodioxol-5-yl)-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide;STK960519;AKOS001692572;CCG-326934;EU-0016688;AK-968/40940289;Row159344	377.064569	1.82693	both	mcescaf	pluskal_nencka_mce_5000_M22_id
JXVZNCBHSGCBBO-UHFFFAOYSA-N	JXVZNCBHSGCBBO	Cc1c(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc(Br)c1	Cc1c(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc(Br)c1	N-[4-({2-[(4-bromo-2-methylphenoxy)acetyl]hydrazino}carbonyl)phenyl]cyclopropanecarboxamide	N-[4-({2-[(4-bromo-2-methylphenoxy)acetyl]hydrazino}carbonyl)phenyl]cyclopropanecarboxamide;MLS000324760;CHEMBL1388205;HMS2507A03;STK001851;AKOS000492332;N-[4-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide;SMR000160626;AN-329/41328820;N-[4-({2-[(4-bromo-2-methylphenoxy)acetyl]hydrazinyl}carbonyl)phenyl]cyclopropanecarboxamide;Row170055	445.063718	1.99358	negative	mcescaf	pluskal_nencka_mce_5000_M22_id
HQPABGCUHPEBEI-UHFFFAOYSA-N	HQPABGCUHPEBEI	CCCN1C(=O)C(C)(C)COc2c1cc(NS(=O)(=O)c1ccc(CC)s1)cc2	CCCN1C(=O)C(C)(C)COc2c1cc(NS(=O)(=O)c1ccc(CC)s1)cc2	922003-39-2	922003-39-2;N-(3,3-dimethyl-4-oxo-5-propyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)-5-ethylthiophene-2-sulfonamide;N-(3,3-dimethyl-4-oxo-5-propyl-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-7-yl)-5-ethylthiophene-2-sulfonamide;AKOS024637897;F2297-0342;N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-5-ethylthiophene-2-sulfonamide;Row96198	422.133399	2.886550000000001	both	mcescaf	pluskal_nencka_mce_5000_N3_id
NQALIRIOFNHYIP-UHFFFAOYSA-N	NQALIRIOFNHYIP	Nc1ccc(S(=O)(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1	AN-740/37278038	AN-740/37278038;N-{4-[(4-aminophenyl)sulfonyl]phenyl}-4-quinazolinamine;Row189349	376.099397	2.00213	both	mcescaf	pluskal_nencka_mce_5000_N3_id
JBLNWWYTSKEHHU-UHFFFAOYSA-N	JBLNWWYTSKEHHU	O=S(=O)(Cc1ccccc1)N1CCC(N(c2ncnc(C(F)(F)F)c2)C2CC2)CC1	O=S(=O)(Cc1ccccc1)N1CCC(N(c2ncnc(C(F)(F)F)c2)C2CC2)CC1	2380087-32-9	2380087-32-9;N-cyclopropyl-N-(1-phenylmethanesulfonylpiperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine;AKOS038966875;N-(1-Benzylsulfonylpiperidin-4-yl)-N-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-amine;Row70054	440.149382	2.968570000000001	both	mcescaf	pluskal_nencka_mce_5000_N3_id
FSLNPJUAIFPORZ-UHFFFAOYSA-N	FSLNPJUAIFPORZ	O=C(Cc1cscc1)Nc1cccn2c(C3CCC3)nnc12	O=C(Cc1cscc1)Nc1cccn2c(C3CCC3)nnc12	N-{3-CYCLOBUTYL-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL}-2-(THIOPHEN-3-YL)ACETAMIDE	N-{3-CYCLOBUTYL-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL}-2-(THIOPHEN-3-YL)ACETAMIDE;SCHEMBL16454817;AKOS021968668	312.104482	2.535260000000001	positive	mcescaf	pluskal_nencka_mce_5000_N3_id
OSWLWFDQCSCRQH-UHFFFAOYSA-N	OSWLWFDQCSCRQH	O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1	O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1	2415463-07-7	2415463-07-7;1-(azepan-1-yl)-2-{4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one;AKOS040708482;1-(Azepan-1-yl)-2-[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;Row58638	357.252861	1.93179	positive	mcescaf	pluskal_nencka_mce_5000_N3_id
LFCOXJOUBMOPGW-UHFFFAOYSA-N	LFCOXJOUBMOPGW	CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1	CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1	4-CHLORO-N-(5-ISOPROPYL-1H-1,2,4-TRIAZOL-3-YL)-1H-INDOLE-2-CARBOXAMIDE	4-CHLORO-N-(5-ISOPROPYL-1H-1,2,4-TRIAZOL-3-YL)-1H-INDOLE-2-CARBOXAMIDE;STL491732;AKOS032421341;AKOS037485006;AO-022/43513790;4-chloro-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1H-indole-2-carboxamide;4-chloro-N-[3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1H-indole-2-carboxamide;Row194548	303.088688	2.39665	both	mcescaf	pluskal_nencka_mce_5000_N3_id
VTCJOVGKIDSTDE-UHFFFAOYSA-N	VTCJOVGKIDSTDE	O=C(Nc1c(Cl)ccc(Cl)c1)c1c2CCCc2nn1C1CCS(=O)(=O)C1	O=C(Nc1c(Cl)ccc(Cl)c1)c1c2CCCc2nn1C1CCS(=O)(=O)C1	1105221-22-4	1105221-22-4;N-(2,5-dichlorophenyl)-2-(1,1-dioxidotetrahydrothiophen-3-yl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide;N-(2,5-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide;AKOS024267590;VU0643401-1;F5452-0023;Row71251	413.036768	2.7457600000000006	both	mcescaf	pluskal_nencka_mce_5000_N3_id
IARCRFZABJBCLP-UHFFFAOYSA-N	IARCRFZABJBCLP	O=C(Oc1ccccc1N1C(=O)CCC1=O)c1ccc(Br)cc1	O=C(Oc1ccccc1N1C(=O)CCC1=O)c1ccc(Br)cc1	Oprea1_151158	Oprea1_151158;[2-(2,5-dioxopyrrolidin-1-yl)phenyl] 4-bromobenzoate;STK268833;AKOS003236241;SR-01000250479;2-(2,5-dioxo-1-pyrrolidinyl)phenyl 4-bromobenzoate;2-(2,5-dioxopyrrolidin-1-yl)phenyl 4-bromobenzoate;SR-01000250479-1;Row144859	372.99497	2.4239700000000006	missing	mcescaf	pluskal_nencka_mce_5000_N3_id
GCRWITVFDLJINC-UHFFFAOYSA-N	GCRWITVFDLJINC	CC(C)(C)C(NC1=NC(=S)N(CC#N)C12CCCCC2)C(Oc1ccc(Cl)cc1)n1cncn1	CC(C)(C)C(NC1=NC(=S)N(CC#N)C12CCCCC2)C(Oc1ccc(Cl)cc1)n1cncn1	Row117142	Row117142	499.192107	4.276470000000004	both	mcescaf	pluskal_nencka_mce_5000_N4_id
CNPYGESZRWRQRP-UHFFFAOYSA-N	CNPYGESZRWRQRP	Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1	Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1	2-(4-bromophenyl)-4-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one	2-(4-bromophenyl)-4-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one;2-(4-bromophenyl)-4-(4-methylphenyl)-4H-pyrazol-3-one;AN-970/40920804;Row190243	328.021125	3.3836900000000023	both	mcescaf	pluskal_nencka_mce_5000_N4_id
HUPHQFNMEWIWAA-UHFFFAOYSA-N	HUPHQFNMEWIWAA	COC(=O)c1c(N(Cc2ccc(F)cc2)S(C)(=O)=O)ccs1	COC(=O)c1c(N(Cc2ccc(F)cc2)S(C)(=O)=O)ccs1	METHYL 3-{N-[(4-FLUOROPHENYL)METHYL]METHANESULFONAMIDO}THIOPHENE-2-CARBOXYLATE	METHYL 3-{N-[(4-FLUOROPHENYL)METHYL]METHANESULFONAMIDO}THIOPHENE-2-CARBOXYLATE;892283-09-9;methyl 3-[(4-fluorobenzyl)(methylsulfonyl)amino]thiophene-2-carboxylate;STL081232;AKOS001770861;methyl 3-[(4-fluorophenyl)methyl-methylsulfonylamino]thiophene-2-carboxylate;CCG-126516;VU0511198-1;F3165-0569;methyl 3-(N-(4-fluorobenzyl)methylsulfonamido)thiophene-2-carboxylate;Row87669	343.034828	2.14997	missing	mcescaf	pluskal_nencka_mce_5000_N4_id
YTFMORJSUYRWDM-UHFFFAOYSA-N	YTFMORJSUYRWDM	CC(C)(C)N1CC(c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O	CC(C)(C)N1CC(c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O	876889-21-3	876889-21-3;1-(tert-butyl)-4-(1-(2-(2-chlorophenoxy)ethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one;1-tert-butyl-4-{1-[2-(2-chlorophenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one;STK666798;AKOS000586898;AKOS016316235;1-tert-butyl-4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one;UPCMLD0ENAT5815687:001;VU0607019-1;F3243-0626;Z237578734;1-tert-butyl-4-{1-[2-(2-chlorophenoxy)ethyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one;Row88189	411.171355	3.937560000000003	both	mcescaf	pluskal_nencka_mce_5000_N4_id
WKUDBPLZXIBHSB-UHFFFAOYSA-N	WKUDBPLZXIBHSB	O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1	O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1	2-(4-fluorobenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide	2-(4-fluorobenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide;2-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-1,1,3-trione;941944-75-8;STL134574;AKOS002106106;CCG-198788;F3165-0664;Row102926	306.047441	2.01877	negative	mcescaf	pluskal_nencka_mce_5000_N4_id
KCWFXPTWXNRSDL-UHFFFAOYSA-N	KCWFXPTWXNRSDL	CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1	CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1	5-ETHOXY-2-METHYL-N-[4-(N-METHYLACETAMIDO)PHENYL]-1-BENZOFURAN-3-CARBOXAMIDE	5-ETHOXY-2-METHYL-N-[4-(N-METHYLACETAMIDO)PHENYL]-1-BENZOFURAN-3-CARBOXAMIDE;929389-67-3;HMS3478K06;STL034459;AKOS002290948;F2095-0319;5-ethoxy-2-methyl-N-(4-(N-methylacetamido)phenyl)benzofuran-3-carboxamide;N-{4-[acetyl(methyl)amino]phenyl}-5-ethoxy-2-methyl-1-benzofuran-3-carboxamide;Row89788	366.157957	2.6134500000000003	both	mcescaf	pluskal_nencka_mce_5000_N4_id
YOWDQPWLTJRVQS-UHFFFAOYSA-N	YOWDQPWLTJRVQS	CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1	CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1	1-(4-ethoxyphenyl)-3-[(3-phenylpropyl)amino]-1,2-dihydropyrazin-2-one	1-(4-ethoxyphenyl)-3-[(3-phenylpropyl)amino]-1,2-dihydropyrazin-2-one;899726-28-4;AKOS001970236;1-(4-ethoxyphenyl)-3-(3-phenylpropylamino)pyrazin-2-one;1-(4-ethoxyphenyl)-3-[(3-phenylpropyl)amino]pyrazin-2(1H)-one;Row95785	349.179027	3.488050000000002	positive	mcescaf	pluskal_nencka_mce_5000_N4_id
OXXKKHBFGKPWRR-UHFFFAOYSA-N	OXXKKHBFGKPWRR	COc1cn(CC(=O)Nc2cc(F)ccc2)c(CN2CCN(C(C)=O)CC2)cc1=O	COc1cn(CC(=O)Nc2cc(F)ccc2)c(CN2CCN(C(C)=O)CC2)cc1=O	921495-27-4	921495-27-4;2-(2-((4-acetylpiperazin-1-yl)methyl)-5-methoxy-4-oxopyridin-1(4H)-yl)-N-(3-fluorophenyl)acetamide;2-{2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl}-N-(3-fluorophenyl)acetamide;AKOS024626570;F2086-0511;2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxopyridin-1-yl]-N-(3-fluorophenyl)acetamide;Row85990	416.185983	1.30096	both	mcescaf	pluskal_nencka_mce_5000_N4_id
YCZNBDLLYANJHE-UHFFFAOYSA-N	YCZNBDLLYANJHE	O=S(=O)(c1ccc(Cl)cc1)C1Cc2ccccc2C1Cl	O=S(=O)(c1ccc(Cl)cc1)C1Cc2ccccc2C1Cl	1-chloro-2-[(4-chlorophenyl)sulfonyl]indane	1-chloro-2-[(4-chlorophenyl)sulfonyl]indane;1-chloro-2-(4-chlorophenyl)sulfonyl-2,3-dihydro-1H-indene;AB-337/13036059;Row105068	325.993506	3.801070000000003	missing	mcescaf	pluskal_nencka_mce_5000_N5_id
QERQVKXJWGGAAS-UHFFFAOYSA-N	QERQVKXJWGGAAS	CCc1cc(=O)n(CC(=O)NCCOC)c(-n2nc(C)cc2C)n1	CCc1cc(=O)n(CC(=O)NCCOC)c(-n2nc(C)cc2C)n1	1013806-35-3	1013806-35-3;2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1(6H)-yl)-N-(2-methoxyethyl)acetamide;2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-ethyl-6-oxo-1,6-dihydropyrimidin-1-yl]-N-(2-methoxyethyl)acetamide;AKOS024626685;F2091-0201;2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]-N-(2-methoxyethyl)acetamide;Row79040	333.18009	0.9165899999999998	positive	mcescaf	pluskal_nencka_mce_5000_N5_id
FMJOCWUEOOUVPO-OEAKJJBVSA-N	FMJOCWUEOOUVPO	CCC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNC(N)=S	CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S	3-{3-[(aminocarbothioyl)hydrazono]-1-phenylpentyl}-4-hydroxy-2H-chromen-2-one	3-{3-[(aminocarbothioyl)hydrazono]-1-phenylpentyl}-4-hydroxy-2H-chromen-2-one;(2E)-2-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-1-phenylpentan-3-ylidene]hydrazinecarbothioamide;MLS000700659;CHEMBL3196925;STK364514;AKOS001571294;AKOS022063741;SMR000225689;AG-205/33158016;[(E)-[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea;1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-1-phenyl-3-pentanone thiosemicarbazone;Row116890	395.130363	3.519440000000001	both	mcescaf	pluskal_nencka_mce_5000_N5_id
YGMMGMBRBMIVOX-UHFFFAOYSA-N	YGMMGMBRBMIVOX	Cc1nc(C)c(C(=O)Nc2c(C)nc(N3CCCC3)nc2C)s1	Cc1nc(C)c(C(=O)Nc2c(C)nc(N3CCCC3)nc2C)s1	1797328-07-4	1797328-07-4;N-(4,6-Dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;N-[4,6-DIMETHYL-2-(PYRROLIDIN-1-YL)PYRIMIDIN-5-YL]-2,4-DIMETHYL-1,3-THIAZOLE-5-CARBOXAMIDE;F6438-0081;AKOS024560561;N-(4,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl)-2,4-dimethylthiazole-5-carboxamide;Row62537	331.146681	1.98451	both	mcescaf	pluskal_nencka_mce_5000_N5_id
VNCYXCOEFSIWQL-UHFFFAOYSA-N	VNCYXCOEFSIWQL	O=C(c1ccco1)N1CCSC(c2cc3c(cc2)OCO3)CC1	O=C(c1ccco1)N1CCSC(c2cc3c(cc2)OCO3)CC1	1705248-16-3	1705248-16-3;(7-(benzo[d][1,3]dioxol-5-yl)-1,4-thiazepan-4-yl)(furan-2-yl)methanone;7-(2H-1,3-benzodioxol-5-yl)-4-(furan-2-carbonyl)-1,4-thiazepane;AKOS025104154;F6481-1916;[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(furan-2-yl)methanone;Row75464	331.087829	2.29446	missing	mcescaf	pluskal_nencka_mce_5000_N5_id
VBXUQPUQYGLOQT-UHFFFAOYSA-N	VBXUQPUQYGLOQT	CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1	CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1	STL422150	STL422150;AKOS025257251;AO-022/43513387;N-(1H-indol-4-yl)-2-(isobutylamino)thiazole-4-carboxamide;N-(1H-indol-4-yl)-2-(isobutylamino)-1,3-thiazole-4-carboxamide;N-(1H-indol-4-yl)-2-[(2-methylpropyl)amino]-1,3-thiazole-4-carboxamide;Row194334	314.120132	2.7002500000000005	both	mcescaf	pluskal_nencka_mce_5000_N5_id
BWFDWMSGHGXDOQ-UHFFFAOYSA-N	BWFDWMSGHGXDOQ	Cc1ccccc1C1CCN(C(=O)c2cc(-n3cnnn3)ccc2)CCS1	Cc1ccccc1C1CCN(C(=O)c2cc(-n3cnnn3)ccc2)CCS1	1704559-47-6	1704559-47-6;(3-(1H-tetrazol-1-yl)phenyl)(7-(o-tolyl)-1,4-thiazepan-4-yl)methanone;[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone;7-(2-methylphenyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-thiazepane;AKOS025104532;F6481-2306;Row90083	379.146681	2.936980000000001	missing	mcescaf	pluskal_nencka_mce_5000_N5_id
YBGJXYKBNXRRNJ-UHFFFAOYSA-N	YBGJXYKBNXRRNJ	Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3	Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3	AO-476/41203368	AO-476/41203368;3-methyl-1-phenyl-7-thien-2-yl-1,6,7,8-tetrahydro-5H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidin-5-one;6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraen-10-one;Row203792	361.099731	2.48135	both	mcescaf	pluskal_nencka_mce_5000_N5_id
YDBQGWHLGDLRDU-UHFFFAOYSA-N	YDBQGWHLGDLRDU	O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1	O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1	1705516-43-3	1705516-43-3;2-((1H-indol-3-yl)thio)-1-(7-(furan-2-yl)-1,4-thiazepan-4-yl)ethanone;1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-ylsulfanyl)ethanone;1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-ylsulfanyl)ethan-1-one;AKOS025105832;F6481-3833;2-((1H-Indol-3-yl)thio)-1-(7-(furan-2-yl)-1,4-thiazepan-4-yl)ethan-1-one;Row82486	372.09662	3.9686600000000034	negative	mcescaf	pluskal_nencka_mce_5000_N6_id
KCBJTDNGWZJUGQ-UHFFFAOYSA-N	KCBJTDNGWZJUGQ	CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23	CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23	N-[(1-methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]tryptophan	N-[(1-methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]tryptophan;BAS 09620733;AKOS000594045;AKOS016382179;CCG-120454;AQ-390/42869016;SR-01000324195;SR-01000324195-1;3-(1H-indol-3-yl)-2-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]propanoic acid;Row231109	449.104542	1.4304199999999994	both	mcescaf	pluskal_nencka_mce_5000_N6_id
XZJPDDVFJIFZNF-UHFFFAOYSA-N	XZJPDDVFJIFZNF	Cc1c(C#N)c(=O)n(C(=O)c2c(Cl)cccc2Cl)c(C)c1	Cc1c(C#N)c(=O)n(C(=O)c2c(Cl)cccc2Cl)c(C)c1	1-(2,6-dichlorobenzoyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile	1-(2,6-dichlorobenzoyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile;Oprea1_755581;1-(2,6-dichlorobenzoyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile;AI-204/31723008;Row139170	320.011933	4.0131700000000015	missing	mcescaf	pluskal_nencka_mce_5000_N6_id
ZSUGDMDDNBETIQ-UHFFFAOYSA-N	ZSUGDMDDNBETIQ	O=C(C1=C(N2CCCC2)CCc2ccccc12)c1ccccc1Cl	O=C(C1=C(N2CCCC2)CCc2ccccc12)c1ccccc1Cl	(2-chlorophenyl)[2-(1-pyrrolidinyl)-3,4-dihydro-1-naphthalenyl]methanone	(2-chlorophenyl)[2-(1-pyrrolidinyl)-3,4-dihydro-1-naphthalenyl]methanone;MLS000547075;CHEMBL1446764;HMS2369P21;(2-chlorophenyl)-(2-pyrrolidin-1-yl-3,4-dihydronaphthalen-1-yl)methanone;AKOS024379729;SMR000114298;AG-401/42504337;Row120017	337.123342	4.811870000000004	positive	mcescaf	pluskal_nencka_mce_5000_N6_id
NCWURZGZMRDSKD-UHFFFAOYSA-N	NCWURZGZMRDSKD	CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1	CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1	AN-584/43493907	AN-584/43493907;N-{1-acetyl-2-[(4-ethoxyphenyl)sulfanyl]-1H-indol-3-yl}acetamide;Row182916	368.119463	3.3222400000000016	both	mcescaf	pluskal_nencka_mce_5000_N6_id
FDPQTDXVQVRNLX-UHFFFAOYSA-N	FDPQTDXVQVRNLX	CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1	CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1	2-methyl-3-(2-oxo-5-pentyltetrahydro-3-furanyl)-N-(1,3,4-thiadiazol-2-yl)propanamide	2-methyl-3-(2-oxo-5-pentyltetrahydro-3-furanyl)-N-(1,3,4-thiadiazol-2-yl)propanamide;2-methyl-3-(2-oxo-5-pentyloxolan-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide;302809-33-2;MLS000029560;CHEMBL1460076;HMS1673A19;HMS2518N04;STL172667;STL425589;AKOS000506215;AKOS024298375;AKOS025260492;NCGC00026195-02;SMR000008623;AE-848/36065017;SR-01000511777;SR-01000511777-1;BRD-A37618980-001-08-0;2-Methyl-3-(2-oxo-5-pentyl-tetrahydro-furan-3-yl)-N-[1,3,4]thiadiazol-2-yl-propionamide;2-methyl-3-(2-oxo-5-pentyltetrahydrofuran-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide;2-METHYL-3-(2-OXO-5-PENTYLTETRAHYDRO-3-FURANYL)-N~1~-(1,3,4-THIADIAZOL-2-YL)PROPANAMIDE;2-methyl-3-(2-oxo-5-pentyltetrahydrofuran-3-yl)-N-[(2Z)-1,3,4-thiadiazol-2(3H)-ylidene]propanamide;Row109220	325.146013	2.6341900000000003	both	mcescaf	pluskal_nencka_mce_5000_N6_id
YTZXMWTYDJPJFG-UHFFFAOYSA-N	YTZXMWTYDJPJFG	Cc1noc(C2CN(S(=O)(=O)c3c(C)c(Cl)ccc3)C2)n1	Cc1noc(C2CN(S(=O)(=O)c3c(C)c(Cl)ccc3)C2)n1	1327198-49-1	1327198-49-1;5-[1-(3-chloro-2-methylbenzenesulfonyl)azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;AKOS024530429;VU0530678-1;F6064-0044;5-(1-((3-chloro-2-methylphenyl)sulfonyl)azetidin-3-yl)-3-methyl-1,2,4-oxadiazole;Row73245	327.04444	1.8558	missing	mcescaf	pluskal_nencka_mce_5000_N6_id
QUWJBXIBCWTEAG-UHFFFAOYSA-N	QUWJBXIBCWTEAG	c1ccc(CCc2nn3c(-c4cc5c(cc4)OCCCO5)ccnc3n2)cc1	c1ccc(CCc2nn3c(-c4cc5c(cc4)OCCCO5)ccnc3n2)cc1	7-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)-2-(2-PHENYLETHYL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE	7-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)-2-(2-PHENYLETHYL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE;7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidine;EiM08-30686;STL425173;AKOS016374112;NCGC00424575-01;Row194514	372.158626	2.10933	positive	mcescaf	pluskal_nencka_mce_5000_N6_id
SXUGSSASUJWNFS-UHFFFAOYSA-N	SXUGSSASUJWNFS	COc1c(OC(C)C)cc2cccc(N(C)C(=O)c3c(OC)c(OC)ccc3)c2c1	COc1c(OC(C)C)cc2cccc(N(C)C(=O)c3c(OC)c(OC)ccc3)c2c1	CHEMBL4920047	CHEMBL4920047;Row106254	409.188923	2.2160199999999994	missing	mcescaf	pluskal_nencka_mce_5000_N7_id
GVNXWDVZBFGYFM-UHFFFAOYSA-N	GVNXWDVZBFGYFM	O=C(O)C1C2C=CC(C3CC23)C1C(=O)Nc1ccc(OCc2ccccc2)cc1	O=C(O)C1C2C=CC(C3CC23)C1C(=O)Nc1ccc(OCc2ccccc2)cc1	7-{[4-(benzyloxy)anilino]carbonyl}tricyclo[3.2.2.0~2,4~]non-8-ene-6-carboxylic acid	7-{[4-(benzyloxy)anilino]carbonyl}tricyclo[3.2.2.0~2,4~]non-8-ene-6-carboxylic acid;7-{[4-(benzyloxy)phenyl]carbamoyl}tricyclo[3.2.2.0~2,4~]non-8-ene-6-carboxylic acid;AK-918/43077835;STK265814;AKOS003339356;AKOS022076570;7-[(4-phenylmethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid;Row147793	389.162708	3.0752700000000024	missing	mcescaf	pluskal_nencka_mce_5000_N7_id
VUGGHMZYUWKQCY-XTQSDGFTSA-N	VUGGHMZYUWKQCY	Cc1ccc(S(=O)(=O)NN=C2C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1	Cc1ccc(S(=O)(=O)N/N=C2\C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1	AC-907/43493793	AC-907/43493793;N'-(4a-hydroxy-8-isopropyl-2,5-dimethyloctahydro-1(2H)-naphthalenylidene)-4-methylbenzenesulfonohydrazide;Row105342	406.229014	3.945900000000004	both	mcescaf	pluskal_nencka_mce_5000_N7_id
RBWHAFPXHLGKNP-UHFFFAOYSA-N	RBWHAFPXHLGKNP	Nc1nnc(CSCc2c(Cl)cc(Cl)cc2)s1	Nc1nnc(CSCc2c(Cl)cc(Cl)cc2)s1	MLS000683440	MLS000683440;SMR000267961;5-{[(2,4-dichlorobenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-amine;Opera_ID_167;CBMicro_010285;Cambridge id 6039369;Oprea1_012080;Oprea1_594248;CHEMBL1564652;HMS2608F05;SMSF0011892;STK827884;5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine;AKOS005607789;CB13214;BIM-0010258.P001;AM-900/25025013;SR-01000225707;SR-01000225707-1;5-{[(2,4-dichlorobenzyl)thio]methyl}-1,3,4-thiadiazol-2-amine;Row165505	304.961495	3.370470000000001	positive	mcescaf	pluskal_nencka_mce_5000_N7_id
UYIOVKSVPYIKBF-UHFFFAOYSA-N	UYIOVKSVPYIKBF	CC1CCC(C(C)C)C(OC(=O)NCCc2ccccc2)C1	CC1CCC(C(C)C)C(OC(=O)NCCc2ccccc2)C1	SCHEMBL14935591	SCHEMBL14935591;Row134212	303.219829	4.361390000000004	missing	mcescaf	pluskal_nencka_mce_5000_N7_id
AEFJYYQUZYTKLN-UHFFFAOYSA-N	AEFJYYQUZYTKLN	CC(C)n1cccc(C(O)CC(=O)c2ccccc2)c1=S	CC(C)n1cccc(C(O)CC(=O)c2ccccc2)c1=S	3-hydroxy-3-(1-isopropyl-2-thioxo-1,2-dihydro-3-pyridinyl)-1-phenyl-1-propanone	3-hydroxy-3-(1-isopropyl-2-thioxo-1,2-dihydro-3-pyridinyl)-1-phenyl-1-propanone;3-hydroxy-1-phenyl-3-(1-propan-2-yl-2-sulfanylidenepyridin-3-yl)propan-1-one;AE-411/41415610;Row105716	301.11365	3.9954700000000014	positive	mcescaf	pluskal_nencka_mce_5000_N7_id
DWCIAQFEFPWQTJ-UHFFFAOYSA-N	DWCIAQFEFPWQTJ	COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1	COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1	2034247-95-3	2034247-95-3;3-methoxy-6-{[1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]oxy}pyridazine;(3-((6-methoxypyridazin-3-yl)oxy)pyrrolidin-1-yl)(pyrazin-2-yl)methanone;AKOS025320123;F6489-1390;[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-pyrazin-2-ylmethanone;Row63308	301.117489	-0.4108299999999991	positive	mcescaf	pluskal_nencka_mce_5000_N7_id
DQUKJAXVQOZANT-UHFFFAOYSA-N	DQUKJAXVQOZANT	CCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1	CCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1	2-{[4-(1-ethylpropyl)-1-piperazinyl]methyl}-3-(4-fluorophenyl)-4(3H)-quinazolinone	2-{[4-(1-ethylpropyl)-1-piperazinyl]methyl}-3-(4-fluorophenyl)-4(3H)-quinazolinone;AP-064/42049320;MLS001179498;CHEMBL1892632;HMS2838J06;3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one;SMR000477605;Row209800	408.23254	4.057750000000003	positive	mcescaf	pluskal_nencka_mce_5000_N7_id
KWODVIMTXBCMSS-UHFFFAOYSA-N	KWODVIMTXBCMSS	CCCCCn1c(SCC#N)nc2c(ccc(C(=O)N3CCc4ccccc4C3)c2)c1=O	CCCCCn1c(SCC#N)nc2c(ccc(C(=O)N3CCc4ccccc4C3)c2)c1=O	361472-72-2	361472-72-2;2-{[4-oxo-3-pentyl-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydroquinazolin-2-yl]sulfanyl}acetonitrile;AKOS001752799;EU-0020216;VU0072113-2;F3168-0005;{[7-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-4-oxo-3-pentyl-3,4-dihydroquinazolin-2-yl]thio}acetonitrile;2-((4-oxo-3-pentyl-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydroquinazolin-2-yl)thio)acetonitrile;2-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetonitrile;Row101622	446.177647	4.600210000000005	positive	mcescaf	pluskal_nencka_mce_5000_N8_id
UBEOYLPEUISYSR-UHFFFAOYSA-N	UBEOYLPEUISYSR	CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1	CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1	1798490-00-2	1798490-00-2;N-(2-((2-morpholinopyrimidin-5-yl)amino)-2-oxoethyl)butyramide;N-({[2-(morpholin-4-yl)pyrimidin-5-yl]carbamoyl}methyl)butanamide;N-[2-[(2-morpholin-4-ylpyrimidin-5-yl)amino]-2-oxoethyl]butanamide;AKOS024560695;F6438-0405;Row77824	307.16444	-0.5932199999999983	negative	mcescaf	pluskal_nencka_mce_5000_N8_id
XEKQKGYIIOSTTI-UHFFFAOYSA-N	XEKQKGYIIOSTTI	Cc1c(-n2ccnc(NCCC(C)C)c2=O)cccc1Cl	Cc1c(-n2ccnc(NCCC(C)C)c2=O)cccc1Cl	899726-08-0	899726-08-0;1-(3-chloro-2-methylphenyl)-3-[(3-methylbutyl)amino]-1,2-dihydropyrazin-2-one;AKOS040695216;1-(3-chloro-2-methylphenyl)-3-(3-methylbutylamino)pyrazin-2-one;1-(3-Chloro-2-methylphenyl)-3-(isopentylamino)pyrazin-2(1H)-one;Row81939	305.12949	3.9268800000000033	positive	mcescaf	pluskal_nencka_mce_5000_N8_id
MFHNFKIOQGPREH-UHFFFAOYSA-N	MFHNFKIOQGPREH	CCCOc1c(C)cc(Cc2c(O)nc(SC)[nH]c2=O)cc1	CCCOc1c(C)cc(Cc2c(O)nc(SC)[nH]c2=O)cc1	5-(3-methyl-4-propoxybenzyl)-2-(methylsulfanyl)-4,6-pyrimidinediol	5-(3-methyl-4-propoxybenzyl)-2-(methylsulfanyl)-4,6-pyrimidinediol;4-hydroxy-5-[(3-methyl-4-propoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one;332414-23-0;Oprea1_194075;Oprea1_406961;MLS001205123;CHEMBL1611019;HMS2831D08;5-(3-Methyl-4-propoxy-benzyl)-2-methylsulfanyl-pyrimidine-4,6-diol;STK833252;AKOS000547807;SMR000514247;AJ-292/36454010;5-(3-methyl-4-propoxybenzyl)-2-(methylsulfanyl)pyrimidine-4,6-diol;Row140675	320.119463	2.58835	both	mcescaf	pluskal_nencka_mce_5000_N8_id
REYNGWDSCVNUSV-UHFFFAOYSA-N	REYNGWDSCVNUSV	COc1c(F)cc(S(=O)(=O)N2CCCC2Cn2nccn2)cc1	COc1c(F)cc(S(=O)(=O)N2CCCC2Cn2nccn2)cc1	2-{[1-(3-fluoro-4-methoxybenzenesulfonyl)pyrrolidin-2-yl]methyl}-2H-1,2,3-triazole	2-{[1-(3-fluoro-4-methoxybenzenesulfonyl)pyrrolidin-2-yl]methyl}-2H-1,2,3-triazole;2097918-64-2;AKOS040699276;F6515-2586;2-[[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]triazole;Row66822	340.10054	0.7086799999999993	positive	mcescaf	pluskal_nencka_mce_5000_N8_id
FQXVURCPBQKOQS-UHFFFAOYSA-N	FQXVURCPBQKOQS	CC1=CC(C)(C)Nc2c1cc(OC(=O)c1cccc(C)c1)cc2	CC1=CC(C)(C)Nc2c1cc(OC(=O)c1cccc(C)c1)cc2	2,2,4-trimethyl-1,2-dihydro-6-quinolinyl 3-methylbenzoate	2,2,4-trimethyl-1,2-dihydro-6-quinolinyl 3-methylbenzoate;331260-65-2;(2,2,4-trimethyl-1H-quinolin-6-yl) 3-methylbenzoate;Oprea1_048296;Oprea1_486789;STK037369;AKOS000270113;AG-690/36466036;2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3-methylbenzoate;Row130441	307.157229	3.814470000000002	positive	mcescaf	pluskal_nencka_mce_5000_N8_id
FJNYDDDTOGHGJL-UHFFFAOYSA-N	FJNYDDDTOGHGJL	CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1	CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1	2-ethoxy-5-{3-[(2-methyl-1H-imidazol-1-yl)methyl]azetidine-1-carbonyl}pyridine	2-ethoxy-5-{3-[(2-methyl-1H-imidazol-1-yl)methyl]azetidine-1-carbonyl}pyridine;2640968-41-6;AKOS039922493;Row97367	300.158626	1.1855899999999993	positive	mcescaf	pluskal_nencka_mce_5000_N8_id
YEASDIDAPOSPIL-UHFFFAOYSA-N	YEASDIDAPOSPIL	CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C	CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C	3-{[2-(2-chlorobenzoyl)hydrazino]carbonyl}-1,2,2-trimethylcyclopentanecarboxylic acid	3-{[2-(2-chlorobenzoyl)hydrazino]carbonyl}-1,2,2-trimethylcyclopentanecarboxylic acid;AE-848/36198023;MLS001180397;CHEMBL1869940;HMS2808G04;SMR000476028;3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid;Row109241	352.118985	2.5733900000000007	both	mcescaf	pluskal_nencka_mce_5000_N8_id
CLWGTYOBSQOXNX-UHFFFAOYSA-N	CLWGTYOBSQOXNX	Cc1cn(CC2CN(C(=O)c3cc(Br)cs3)C2)nc1	Cc1cn(CC2CN(C(=O)c3cc(Br)cs3)C2)nc1	1-{[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl}-4-methyl-1H-pyrazole	1-{[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl}-4-methyl-1H-pyrazole;2548989-04-2;AKOS039918877;F6677-2322;Row97455	339.004095	2.678300000000001	positive	mcescaf	pluskal_nencka_mce_5000_N9_id
XFXDLHPETFSOQN-UHFFFAOYSA-N	XFXDLHPETFSOQN	O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O	O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O	1448035-78-6	1448035-78-6;2-(cyclopentylthio)-N-(2-(4-cyclopropyl-5-oxo-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)acetamide;2-(cyclopentylsulfanyl)-N-{2-[4-cyclopropyl-5-oxo-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}acetamide;2-cyclopentylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide;AKOS024543633;F6245-6786;Row65389	392.134068	3.4200700000000026	positive	mcescaf	pluskal_nencka_mce_5000_N9_id
JYNKMMGSYDHYSQ-UHFFFAOYSA-N	JYNKMMGSYDHYSQ	CC(Oc1ccccc1F)C(=O)N1CC(Cn2ccnc2)C1	CC(Oc1ccccc1F)C(=O)N1CC(Cn2ccnc2)C1	2-(2-fluorophenoxy)-1-{3-[(1H-imidazol-1-yl)methyl]azetidin-1-yl}propan-1-one	2-(2-fluorophenoxy)-1-{3-[(1H-imidazol-1-yl)methyl]azetidin-1-yl}propan-1-one;2549035-38-1;AKOS039838274;Row98847	303.138305	1.4856900000000002	positive	mcescaf	pluskal_nencka_mce_5000_N9_id
ZPIWPHIWJALTPM-UHFFFAOYSA-N	ZPIWPHIWJALTPM	NC(=O)c1c(N)c2c(SCc3ccc(Cl)cc3)snc2s1	NC(=O)c1c(N)c2c(SCc3ccc(Cl)cc3)snc2s1	4-amino-3-[(4-chlorobenzyl)sulfanyl]thieno[2,3-c]isothiazole-5-carboxamide	4-amino-3-[(4-chlorobenzyl)sulfanyl]thieno[2,3-c]isothiazole-5-carboxamide;4-amino-3-[(4-chlorophenyl)methylsulfanyl]thieno[2,3-c][1,2]thiazole-5-carboxamide;AG-205/37022042;Row117969	354.967453	2.958140000000001	both	mcescaf	pluskal_nencka_mce_5000_N9_id
FQSYWAMFFLWUPX-UHFFFAOYSA-N	FQSYWAMFFLWUPX	CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3CCCn32)C1	CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3CCCn32)C1	2-tert-butyl-1-[1-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}methyl)azetidin-3-yl]-1H-1,3-benzodiazole	2-tert-butyl-1-[1-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}methyl)azetidin-3-yl]-1H-1,3-benzodiazole;2549064-27-7;AKOS040715977;Row99854	350.221895	2.33585	positive	mcescaf	pluskal_nencka_mce_5000_N9_id
WIHNBMLYQODCAE-UHFFFAOYSA-N	WIHNBMLYQODCAE	Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1	Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1	N-[1-(3-methylquinoxalin-2-yl)piperidin-3-yl]cyclopropanesulfonamide	N-[1-(3-methylquinoxalin-2-yl)piperidin-3-yl]cyclopropanesulfonamide;2640966-87-4;AKOS040723734;F6752-3219;Row98418	346.146347	1.12508	both	mcescaf	pluskal_nencka_mce_5000_N9_id
UQDRHOFDAIMBIQ-UHFFFAOYSA-N	UQDRHOFDAIMBIQ	O=C1C=CC2C(c3c4OCOc4ccc3)CC1N2Cc1ccccc1	O=C1C=CC2C(c3c4OCOc4ccc3)CC1N2Cc1ccccc1	6-(1,3-benzodioxol-4-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one	6-(1,3-benzodioxol-4-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one;AG-650/41069239;Row120297	333.136493	2.2466600000000003	positive	mcescaf	pluskal_nencka_mce_5000_N9_id
AYXFDJJEFLWYKM-UHFFFAOYSA-N	AYXFDJJEFLWYKM	COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1	COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1	1-[(5-Chloropyrimidin-2-yl)amino]-3-(4-methoxyphenyl)-2-methylpropan-2-ol	1-[(5-Chloropyrimidin-2-yl)amino]-3-(4-methoxyphenyl)-2-methylpropan-2-ol;2380062-99-5;AKOS040719577;Row62483	307.108754	1.64647	positive	mcescaf	pluskal_nencka_mce_5000_N9_id
WFTWEBBMURJVDV-UHFFFAOYSA-N	WFTWEBBMURJVDV	Cn1nnc(NC(=S)NC(=O)c2c(Cl)ccc(Cl)c2)n1	Cn1nnc(NC(=S)NC(=O)c2c(Cl)ccc(Cl)c2)n1	2,5-dichloro-N-[(2-methyl-2H-tetrazol-5-yl)carbamothioyl]benzamide	2,5-dichloro-N-[(2-methyl-2H-tetrazol-5-yl)carbamothioyl]benzamide;2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide;573939-33-0;MLS001140550;CHEMBL1311666;HMS2932O05;STK743528;AKOS000474058;SMR000650590;AP-970/42445650;N-(2,5-dichlorobenzoyl)-N'-(2-methyl-2H-tetraazol-5-yl)thiourea;Row225480	329.985735	1.2083799999999998	missing	mcescaf	pluskal_nencka_mce_5000_N10_id
AJHWRKGTAIYIML-UHFFFAOYSA-N	AJHWRKGTAIYIML	CS(=O)(=O)N1CCC(CNc2nc3ccccc3o2)CC1	CS(=O)(=O)N1CCC(CNc2nc3ccccc3o2)CC1	2380032-79-9	2380032-79-9;n-[(1-methanesulfonylpiperidin-4-yl)methyl]-1,3-benzoxazol-2-amine;N-[(1-Methylsulfonylpiperidin-4-yl)methyl]-1,3-benzoxazol-2-amine;AKOS040719608;Row63912	309.114712	1.10227	both	mcescaf	pluskal_nencka_mce_5000_N10_id
DEHQHQOICKXWRU-UHFFFAOYSA-N	DEHQHQOICKXWRU	COc1ccccc1-c1n[nH]c(C(=O)N2CCCC(N(C)c3ncc(C)cn3)C2)c1	COc1ccccc1-c1n[nH]c(C(=O)N2CCCC(N(C)c3ncc(C)cn3)C2)c1	AKOS039960196	AKOS039960196;N-{1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-N,5-dimethylpyrimidin-2-amine;Row102691	406.211724	1.5922599999999996	positive	mcescaf	pluskal_nencka_mce_5000_N10_id
NBOLUQBDLRPVOJ-UHFFFAOYSA-N	NBOLUQBDLRPVOJ	Cc1nc(C(F)(F)F)cc(N2CCCC(c3nc4ccccc4o3)C2)n1	Cc1nc(C(F)(F)F)cc(N2CCCC(c3nc4ccccc4o3)C2)n1	2325242-15-5	2325242-15-5;2-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl}-1,3-benzoxazole;2-[1-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-1,3-benzoxazole;AKOS040719467;Row73609	362.135446	3.3558600000000016	positive	mcescaf	pluskal_nencka_mce_5000_N10_id
GZMRHRSAWOLEBX-UHFFFAOYSA-N	GZMRHRSAWOLEBX	COc1nccc(N2CCC(CC(=O)NCCCN3CCC(C)CC3)CC2)n1	COc1nccc(N2CCC(CC(=O)NCCCN3CCC(C)CC3)CC2)n1	2-[1-(2-METHOXYPYRIMIDIN-4-YL)PIPERIDIN-4-YL]-N-[3-(4-METHYLPIPERIDIN-1-YL)PROPYL]ACETAMIDE	2-[1-(2-METHOXYPYRIMIDIN-4-YL)PIPERIDIN-4-YL]-N-[3-(4-METHYLPIPERIDIN-1-YL)PROPYL]ACETAMIDE;AKOS021765885;NCGC00470400-01	389.279075	1.486880000000001	positive	mcescaf	pluskal_nencka_mce_5000_N10_id
PACKNIZYGMLQMA-UHFFFAOYSA-N	PACKNIZYGMLQMA	O=S(=O)(c1ccc(I)cc1)N1CCSC1c1ccco1	O=S(=O)(c1ccc(I)cc1)N1CCSC1c1ccco1	667910-32-9	667910-32-9;2-(2-furyl)-3-[(4-iodophenyl)sulfonyl]-1,3-thiazolidine;2-(furan-2-yl)-3-(4-iodophenyl)sulfonyl-1,3-thiazolidine;2-(furan-2-yl)-3-(4-iodobenzenesulfonyl)-1,3-thiazolidine;AKOS001186192;Z57287866;2-(furan-2-yl)-3-((4-iodophenyl)sulfonyl)thiazolidine;F1648-0110;Row231496	420.930333	3.1577800000000016	missing	mcescaf	pluskal_nencka_mce_5000_N10_id
FVAXVOIANCWIQR-UHFFFAOYSA-N	FVAXVOIANCWIQR	COc1cc(NCc2nn3cc(-c4ccccc4)c4c3n2CCCC4)c(OC)cc1	COc1cc(NCc2nn3cc(-c4ccccc4)c4c3n2CCCC4)c(OC)cc1	877814-11-4	877814-11-4;2,5-dimethoxy-N-((1-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulen-4-yl)methyl)aniline;2,5-dimethoxy-N-({6-phenyl-1,3,4-triazatricyclo[5.4.1.0^{4,12}]dodeca-2,5,7(12)-trien-2-yl}methyl)aniline;STL268326;AKOS016383817;F2561-0032;2,5-dimethoxy-N-[(4-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulen-1-yl)methyl]aniline;2,5-dimethoxy-N-[(6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]aniline;Row100743	402.205576	2.759320000000001	missing	mcescaf	pluskal_nencka_mce_5000_N10_id
AOSNHYGQOHJCJG-UHFFFAOYSA-N	AOSNHYGQOHJCJG	Clc1ccc(-n2nnnc2-c2c(-c3cccs3)onc2)cc1	Clc1ccc(-n2nnnc2-c2c(-c3cccs3)onc2)cc1	1-(4-chlorophenyl)-5-[5-(2-thienyl)-4-isoxazolyl]-1H-tetraazole	1-(4-chlorophenyl)-5-[5-(2-thienyl)-4-isoxazolyl]-1H-tetraazole;4-[1-(4-chlorophenyl)tetrazol-5-yl]-5-thiophen-2-yl-1,2-oxazole;CCG-42875;AKOS024379595;AG-401/41015795;SR-01000632839-1;Row119917	329.013809	2.749150000000001	negative	mcescaf	pluskal_nencka_mce_5000_N10_id
RSXXQJWAOKBYAV-UHFFFAOYSA-N	RSXXQJWAOKBYAV	COc1cccc(NC(=O)N(Cc2nnc3CCCCCn32)c2cc(OC)c(OC)cc2)c1	COc1cccc(NC(=O)N(Cc2nnc3CCCCCn32)c2cc(OC)c(OC)cc2)c1	896021-00-4	896021-00-4;1-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-((6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methyl)urea;1-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea;3-(3,4-dimethoxyphenyl)-1-(3-methoxyphenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea;STL269171;AKOS016383483;SR-01000913776;SR-01000913776-1;F2559-0422;Row90714	451.221954	2.01113	both	mcescaf	pluskal_nencka_mce_5000_N11_id
JYYWPDDLKJAJHY-UHFFFAOYSA-N	JYYWPDDLKJAJHY	Cc1cc(C)cc(OC(=O)c2cc(F)c(Cl)nc2Cl)c1	Cc1cc(C)cc(OC(=O)c2cc(F)c(Cl)nc2Cl)c1	3,5-dimethylphenyl 2,6-dichloro-5-fluoronicotinate	3,5-dimethylphenyl 2,6-dichloro-5-fluoronicotinate;(3,5-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate;AP-501/41557730;Row218331	313.007262	3.737000000000002	missing	mcescaf	pluskal_nencka_mce_5000_N11_id
LSZMXOIWUDLOSF-UHFFFAOYSA-N	LSZMXOIWUDLOSF	CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1	CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1	896346-14-8	896346-14-8;N-(2-((4-chlorophenyl)sulfonyl)-2-(thiophen-2-yl)ethyl)-4-ethoxybenzenesulfonamide;N-[2-(4-chlorobenzenesulfonyl)-2-(thiophen-2-yl)ethyl]-4-ethoxybenzene-1-sulfonamide;AKOS024660864;F2570-0733;N-[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-4-ethoxybenzenesulfonamide;Row103692	485.019213	3.5605600000000024	negative	mcescaf	pluskal_nencka_mce_5000_N11_id
VPDXSKSEJKNOIA-UHFFFAOYSA-N	VPDXSKSEJKNOIA	CC(=O)c1c(N)c2c(SCCN3CCOCC3)snc2s1	CC(=O)c1c(N)c2c(SCCN3CCOCC3)snc2s1	MLS000859745	MLS000859745;1-{4-amino-3-[(2-morpholinoethyl)sulfanyl]thieno[2,3-c]isothiazol-5-yl}-1-ethanone;SMR000459124;1-[4-amino-3-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone;Maybridge2_000415;AO-476/43362731;cid_567642;CHEMBL1539778;BDBM80292;HMS1304C19;HMS2809N11;CCG-239499;SR-01000003664;SR-01000003664-1;1-[4-amino-3-(2-morpholinoethylthio)thien[2,3-c]isothiazol-5-yl]ethanone;1-(4-amino-3-{[2-(4-morpholinyl)ethyl]sulfanyl}thieno[2,3-c]isothiazol-5-yl)ethanone;1-[4-amino-3-[2-(4-morpholinyl)ethylthio]-5-thieno[2,3-c]isothiazolyl]ethanone;1-[4-azanyl-3-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone;Row204382	343.04829	1.5951500000000003	both	mcescaf	pluskal_nencka_mce_5000_N11_id
TYPBMKGKJIXXFT-UHFFFAOYSA-N	TYPBMKGKJIXXFT	O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1	O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1	4-((2,4-difluorophenyl)amino)-2-morpholino-4-oxobutanoic acid	4-((2,4-difluorophenyl)amino)-2-morpholino-4-oxobutanoic acid;941921-42-2;4-(2,4-difluoroanilino)-2-morpholin-4-yl-4-oxobutanoic acid;AKOS005143323;F2721-0538;Row65708	314.107813	0.6981899999999999	both	mcescaf	pluskal_nencka_mce_5000_N11_id
GXACZGNQWBODIY-UHFFFAOYSA-N	GXACZGNQWBODIY	O=C(CSc1nc(=O)c(Cc2cnccc2)n[nH]1)c1cccs1	O=C(CSc1nc(=O)c(Cc2cnccc2)n[nH]1)c1cccs1	Row205304	Row205304	344.040168	2.8149500000000005	both	mcescaf	pluskal_nencka_mce_5000_N11_id
RTAMYLUVQBORGH-UHFFFAOYSA-N	RTAMYLUVQBORGH	COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1	COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1	905765-66-4	905765-66-4;Row65801;6-(4-methoxybenzyl)-3-morpholino-1,2,4-triazin-5(4H)-one;STL275547;STL452607;AKOS005208648;AKOS016384659;F2713-0695;6-(4-methoxybenzyl)-3-(morpholin-4-yl)-1,2,4-triazin-5-ol;6-(4-methoxybenzyl)-3-(morpholin-4-yl)-1,2,4-triazin-5(4H)-one;6-[(4-methoxyphenyl)methyl]-3-morpholin-4-yl-4H-1,2,4-triazin-5-one	302.13789	0.5483499999999994	both	mcescaf	pluskal_nencka_mce_5000_N11_id
WRFQDQIWGURORS-UHFFFAOYSA-N	WRFQDQIWGURORS	CSCCC(C(=O)N1CCCCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	CSCCC(C(=O)N1CCCCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	5,6-dichloro-2-[3-(methylsulfanyl)-1-(1-piperidinylcarbonyl)propyl]-1H-isoindole-1,3(2H)-dione	5,6-dichloro-2-[3-(methylsulfanyl)-1-(1-piperidinylcarbonyl)propyl]-1H-isoindole-1,3(2H)-dione;Cambridge id 7069330;Oprea1_648142;Oprea1_651002;STK269230;AKOS000749290;AKOS022015576;5,6-dichloro-2-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)isoindole-1,3-dione;5,6-dichloro-2-[4-(methylsulfanyl)-1-oxo-1-(piperidin-1-yl)butan-2-yl]-2,3-dihydro-1H-isoindole-1,3-dione;AG-690/40638066;SR-01000532223;SR-01000532223-1;5,6-dichloro-2-[4-(methylsulfanyl)-1-oxo-1-(piperidin-1-yl)butan-2-yl]-1H-isoindole-1,3(2H)-dione;Row131688	414.057169	3.614180000000003	positive	mcescaf	pluskal_nencka_mce_5000_N11_id
VOZGFJWJNAHGOO-UHFFFAOYSA-N	VOZGFJWJNAHGOO	O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1	O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1	899948-52-8	899948-52-8;Row62322;2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-6-(trifluoromethyl)pyrimidin-4(3H)-one;2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;MLS001236752;CHEMBL1882332;HMS3038K23;AKOS024672812;SMR000812678;F2716-0476	307.060232	2.2403699999999995	both	mcescaf	pluskal_nencka_mce_5000_N12_id
INRLHFKDNIQTDZ-UHFFFAOYSA-N	INRLHFKDNIQTDZ	Clc1cc2nc(Sc3ncccn3)c(Sc3ncccn3)nc2cc1	Clc1cc2nc(Sc3ncccn3)c(Sc3ncccn3)nc2cc1	6-chloro-2,3-bis(2-pyrimidinylsulfanyl)quinoxaline	6-chloro-2,3-bis(2-pyrimidinylsulfanyl)quinoxaline;AI-204/43372090;6-chloro-2,3-bis(pyrimidin-2-ylsulfanyl)quinoxaline;Row139562	384.001864	3.3051400000000024	positive	mcescaf	pluskal_nencka_mce_5000_N12_id
MOVBSUCKPUSTNK-UHFFFAOYSA-N	MOVBSUCKPUSTNK	CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O	CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O	1043615-56-0	1043615-56-0;4-(4-fluorophenyl)-6-(furan-2-ylmethyl)-1-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione;4-(4-fluorophenyl)-6-(furan-2-ylmethyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione;4-(4-fluorophenyl)-6-[(furan-2-yl)methyl]-1-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione;STL091237;AKOS005718561;F2711-1965;Z1303983575;Row79732	341.11757	2.3018800000000006	positive	mcescaf	pluskal_nencka_mce_5000_N12_id
NXAUFCFMFZUBMQ-UHFFFAOYSA-N	NXAUFCFMFZUBMQ	O=C(COc1c(Br)c2ccccc2cc1)NC(=S)Nc1cccc(CO)c1	O=C(COc1c(Br)c2ccccc2cc1)NC(=S)Nc1cccc(CO)c1	MLS000705929	MLS000705929;N-{[(1-bromo-2-naphthyl)oxy]acetyl}-N'-[3-(hydroxymethyl)phenyl]thiourea;SMR000228792;2-(1-bromonaphthalen-2-yl)oxy-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide;CHEMBL1504895;cid_1014465;BDBM114353;HMS2552M09;STK074101;AKOS000494258;AN-329/41573886;2-(1-bromo-2-naphthoxy)-N-[(3-methylolphenyl)thiocarbamoyl]acetamide;2-(1-bromanylnaphthalen-2-yl)oxy-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]ethanamide;2-[(1-bromo-2-naphthalenyl)oxy]-N-[[3-(hydroxymethyl)anilino]-sulfanylidenemethyl]acetamide;2-[(1-bromonaphthalen-2-yl)oxy]-N-{[3-(hydroxymethyl)phenyl]carbamothioyl}acetamide;Row170622	444.014326	2.660450000000001	positive	mcescaf	pluskal_nencka_mce_5000_N12_id
QHNSIWIWWZBZAG-UHFFFAOYSA-N	QHNSIWIWWZBZAG	CS(=O)(=O)N1C2CCC1CC(NC(=O)Cn1ccc3ccccc31)C2	CS(=O)(=O)N1C2CCC1CC(NC(=O)Cn1ccc3ccccc31)C2	2034304-56-6	2034304-56-6;2-(1H-indol-1-yl)-N-(8-(methylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl)acetamide;2-indol-1-yl-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide;2-(1H-indol-1-yl)-N-{8-methanesulfonyl-8-azabicyclo[3.2.1]octan-3-yl}acetamide;AKOS025316349;F6471-1232;Row82932	361.146013	1.2840800000000008	both	mcescaf	pluskal_nencka_mce_5000_N12_id
CQGNDNJUVOERLG-UHFFFAOYSA-N	CQGNDNJUVOERLG	CSc1c(C(C)=O)c(=S)n(Cc2ccccc2)c(C)c1	CSc1c(C(C)=O)c(=S)n(Cc2ccccc2)c(C)c1	1-[1-benzyl-6-methyl-4-(methylsulfanyl)-2-thioxo-1,2-dihydro-3-pyridinyl]ethanone	1-[1-benzyl-6-methyl-4-(methylsulfanyl)-2-thioxo-1,2-dihydro-3-pyridinyl]ethanone;1-(1-benzyl-6-methyl-4-methylsulfanyl-2-sulfanylidenepyridin-3-yl)ethanone;AE-411/41415562;Row105702	303.075156	4.226670000000003	positive	mcescaf	pluskal_nencka_mce_5000_N12_id
GZRFYVHDBWOCFN-UHFFFAOYSA-N	GZRFYVHDBWOCFN	CC(C)Oc1ncc(CNC(=O)C2CCc3c(C2)[nH]cn3)cc1	CC(C)Oc1ncc(CNC(=O)C2CCc3c(C2)[nH]cn3)cc1	2034504-28-2	2034504-28-2;N-((6-isopropoxypyridin-3-yl)methyl)-4,5,6,7-tetrahydro-1H-benzo[d]imidazole-5-carboxamide;N-{[6-(propan-2-yloxy)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxamide;AKOS025321023;F6492-0430;N-[(6-propan-2-yloxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;Row62369	314.174276	1.3866599999999991	both	mcescaf	pluskal_nencka_mce_5000_N12_id
JHRVJOVVNPFUNP-UHFFFAOYSA-N	JHRVJOVVNPFUNP	Cc1nc(SCc2cc3c(cc2Cl)OCO3)c(C#N)cc1	Cc1nc(SCc2cc3c(cc2Cl)OCO3)c(C#N)cc1	2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-6-methylnicotinonitrile	2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-6-methylnicotinonitrile;2-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile;401576-10-1;MLS000036396;CHEMBL1485474;HMS2441C05;STK006513;AKOS002166900;NCGC00019482-01;NCGC00019482-02;SMR000036092;2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile;Row112043	318.022976	2.739140000000001	missing	mcescaf	pluskal_nencka_mce_5000_N12_id
FVLATTDVTSIQFV-UHFFFAOYSA-N	FVLATTDVTSIQFV	Fc1cccc(F)c1CNc1c2ncn(C3CC3)c2ncn1	Fc1cccc(F)c1CNc1c2ncn(C3CC3)c2ncn1	9-cyclopropyl-N-[(2,6-difluorophenyl)methyl]-9H-purin-6-amine	9-cyclopropyl-N-[(2,6-difluorophenyl)methyl]-9H-purin-6-amine;2640861-22-7;AKOS040876701;Row73913	301.113902	2.18776	positive	mcescaf	pluskal_nencka_mce_5000_N13_id
PHSNZCSSBGDUHP-UHFFFAOYSA-N	PHSNZCSSBGDUHP	Cn1ccnc1Sc1nc2ccccc2nc1Sc1nccn1C	Cn1ccnc1Sc1nc2ccccc2nc1Sc1nccn1C	2,3-bis[(1-methyl-1H-imidazol-2-yl)sulfanyl]quinoxaline	2,3-bis[(1-methyl-1H-imidazol-2-yl)sulfanyl]quinoxaline;Oprea1_084664;AI-204/31689044;2,3-bis[(1-methylimidazol-2-yl)sulfanyl]quinoxaline;Row138690	354.072136	2.53874	positive	mcescaf	pluskal_nencka_mce_5000_N13_id
IGFRMDMTZOXULA-UHFFFAOYSA-N	IGFRMDMTZOXULA	CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(F)ccc1	CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(F)ccc1	SMR000106210	SMR000106210;3-(2-diethylaminoethyl)-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one;CBMicro_001312;Oprea1_504366;Oprea1_692236;MLS000110280;MLS002540413;CHEMBL1488988;HMS2380P13;SMSF0015489;STK723192;AKOS001649575;CB03020;NCGC00079243-02;BIM-0001585.P001;EU-0010716;AB00437748-09;SR-01000486227;SR-01000486227-1;3-(2-diethylaminoethyl)-2-(3-fluorophenyl)-2,3-dihydro-quinazolin-4(1h)-one;3-[2-(DIETHYLAMINO)ETHYL]-2-(3-FLUOROPHENYL)-1,2-DIHYDROQUINAZOLIN-4-ONE;3-[2-(DIETHYLAMINO)ETHYL]-2-(3-FLUOROPHENYL)-2,3-DIHYDRO-4(1H)-QUINAZOLINONE;3-[2-(diethylamino)ethyl]-2-(3-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one;Row140566	341.190341	3.243970000000001	both	mcescaf	pluskal_nencka_mce_5000_N13_id
DJBHEHSDXUGBOK-UHFFFAOYSA-N	DJBHEHSDXUGBOK	Clc1cnc(NCC(c2cscc2)N2CCOCC2)nc1	Clc1cnc(NCC(c2cscc2)N2CCOCC2)nc1	2379995-24-9	2379995-24-9;5-chloro-N-[2-(morpholin-4-yl)-2-(thiophen-3-yl)ethyl]pyrimidin-2-amine;AKOS040719539;5-Chloro-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)pyrimidin-2-amine;Row72701	324.08116	2.24158	positive	mcescaf	pluskal_nencka_mce_5000_N13_id
KFMHCVZSYPAQPN-UHFFFAOYSA-N	KFMHCVZSYPAQPN	CC1(C)CC(=NNC(=O)c2n[nH]c(C(C)(C)C)c2)CC(C)(C)N1	CC1(C)CC(=NNC(=O)c2n[nH]c(C(C)(C)C)c2)CC(C)(C)N1	3-tert-butyl-N'-(2,2,6,6-tetramethyl-4-piperidinylidene)-1H-pyrazole-5-carbohydrazide	3-tert-butyl-N'-(2,2,6,6-tetramethyl-4-piperidinylidene)-1H-pyrazole-5-carbohydrazide;5-tert-butyl-N-[(2,2,6,6-tetramethylpiperidin-4-ylidene)amino]-1H-pyrazole-3-carboxamide;Row124876	319.237211	2.62418	both	mcescaf	pluskal_nencka_mce_5000_N13_id
SYDYMJUELSZIBJ-UHFFFAOYSA-N	SYDYMJUELSZIBJ	c1ccc(-c2nccn2CCCNc2c3cccnc3ncn2)cc1	c1ccc(-c2nccn2CCCNc2c3cccnc3ncn2)cc1	2380186-33-2	2380186-33-2;N-[3-(2-phenyl-1H-imidazol-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-amine;AKOS040719694;N-[3-(2-Phenylimidazol-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-amine;Row76204	330.159295	2.2014499999999995	both	mcescaf	pluskal_nencka_mce_5000_N13_id
LGIAPXVOZIRQPS-UHFFFAOYSA-N	LGIAPXVOZIRQPS	CCCOC(=O)C1C2C=CC3(CN(C4CCCCC4)C(=O)C13)O2	CCCOC(=O)C1C2C=CC3(CN(C4CCCCC4)C(=O)C13)O2	propyl 2-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate	propyl 2-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate;1005112-14-0;propyl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate;STK384203;AKOS001691358;AKOS022066643;EU-0082244;SR-01000112698;SR-01000112698-1;Row163696	319.178358	2.0543	missing	mcescaf	pluskal_nencka_mce_5000_N13_id
CYXUDQVIASTMEA-UHFFFAOYSA-N	CYXUDQVIASTMEA	Cn1cnc2c(NCC(O)c3cc4c(cc3)OCC4)ncnc21	Cn1cnc2c(NCC(O)c3cc4c(cc3)OCC4)ncnc21	2379996-90-2	2379996-90-2;1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(9-methyl-9H-purin-6-yl)amino]ethan-1-ol;AKOS040719755;1-(2,3-Dihydro-1-benzofuran-5-yl)-2-[(9-methylpurin-6-yl)amino]ethanol;Row68041	311.138225	0.0628399999999995	positive	mcescaf	pluskal_nencka_mce_5000_N13_id
GULLPNCZTWQLMZ-UHFFFAOYSA-N	GULLPNCZTWQLMZ	OC1(CNc2c3sccc3ncn2)CCOc2ccccc21	OC1(CNc2c3sccc3ncn2)CCOc2ccccc21	2380145-27-5	2380145-27-5;4-[({thieno[3,2-d]pyrimidin-4-yl}amino)methyl]-3,4-dihydro-2H-1-benzopyran-4-ol;AKOS040719703;4-[(Thieno[3,2-d]pyrimidin-4-ylamino)methyl]-2,3-dihydrochromen-4-ol;Row68368	313.088498	1.44735	both	mcescaf	pluskal_nencka_mce_5000_N14_id
OFHOUBAAENAMDT-UHFFFAOYSA-N	OFHOUBAAENAMDT	CC(C)c1noc(CN2CCN(c3nsc4ccccc34)CC2)n1	CC(C)c1noc(CN2CCN(c3nsc4ccccc34)CC2)n1	3-(4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,2-benzothiazole	3-(4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,2-benzothiazole;2327526-15-6;AKOS040860298;Row73918	343.146681	2.20645	positive	mcescaf	pluskal_nencka_mce_5000_N14_id
XOJQHFNZSWWSDF-UHFFFAOYSA-N	XOJQHFNZSWWSDF	Cc1cc(=O)n(C2CCCC2)c2nc(NCc3nccnc3)ncc12	Cc1cc(=O)n(C2CCCC2)c2nc(NCc3nccnc3)ncc12	8-cyclopentyl-5-methyl-2-{[(pyrazin-2-yl)methyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one	8-cyclopentyl-5-methyl-2-{[(pyrazin-2-yl)methyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one;2549006-82-6;AKOS040724965;F6755-2492;Row98536	336.169859	2.598560000000001	positive	mcescaf	pluskal_nencka_mce_5000_N14_id
RSOHLJRCYXVYJT-UHFFFAOYSA-N	RSOHLJRCYXVYJT	O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cc(-c2cscc2)cnc1	O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cc(-c2cscc2)cnc1	1788679-43-5	1788679-43-5;2-(4-(4-fluorophenyl)-1H-pyrazol-1-yl)-N-((5-(thiophen-3-yl)pyridin-3-yl)methyl)acetamide;2-[4-(4-fluorophenyl)-1H-pyrazol-1-yl]-N-{[5-(thiophen-3-yl)pyridin-3-yl]methyl}acetamide;AKOS024570981;F6471-6198;2-[4-(4-fluorophenyl)pyrazol-1-yl]-N-[(5-thiophen-3-ylpyridin-3-yl)methyl]acetamide;Row89963	392.11071	3.314350000000001	both	mcescaf	pluskal_nencka_mce_5000_N14_id
YEJXRHCHZBHXOI-UHFFFAOYSA-N	YEJXRHCHZBHXOI	O=C1CCCc2c1c1ccccc1c(=O)n2Cc1ccccc1	O=C1CCCc2c1c1ccccc1c(=O)n2Cc1ccccc1	5-benzyl-3,4-dihydro-1,6(2H,5H)-phenanthridinedione	5-benzyl-3,4-dihydro-1,6(2H,5H)-phenanthridinedione;5-benzyl-3,4-dihydro-2H-phenanthridine-1,6-dione;AP-122/41076093;Row209940	303.125929	3.876140000000003	positive	mcescaf	pluskal_nencka_mce_5000_N14_id
BGQNDMSPWYIDBZ-UHFFFAOYSA-N	BGQNDMSPWYIDBZ	O=C(NCc1ccc(Cl)cc1)NC1CCN(C2CCOCC2)C1	O=C(NCc1ccc(Cl)cc1)NC1CCN(C2CCOCC2)C1	1-[(4-Chlorophenyl)methyl]-3-[1-(oxan-4-yl)pyrrolidin-3-yl]urea	1-[(4-Chlorophenyl)methyl]-3-[1-(oxan-4-yl)pyrrolidin-3-yl]urea;2415456-55-0;AKOS039806890;Row65961	337.155705	2.33779	negative	mcescaf	pluskal_nencka_mce_5000_N14_id
RDXDIPPVTHMTNU-UHFFFAOYSA-N	RDXDIPPVTHMTNU	Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1	Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1	1-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol	1-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol;RDXDIPPVTHMTNU-UHFFFAOYSA-N;ChemDiv3_005271;SCHEMBL5334973;HMS1487P13;2-(4-iodo-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;STL378856;AKOS000446078;IDI1_023181;591735-23-8;EU-0049188;AN-988/41693095;BRD-K83238219-001-01-6;Row191034	367.963346	3.6978800000000014	both	mcescaf	pluskal_nencka_mce_5000_N14_id
IPSBBDHGRFJZJB-UHFFFAOYSA-N	IPSBBDHGRFJZJB	Cc1nn2c3c(cnc2c1)CN(C(=O)c1cnc(C(F)(F)F)cc1)CC3	Cc1nn2c3c(cnc2c1)CN(C(=O)c1cnc(C(F)(F)F)cc1)CC3	1797561-44-4	1797561-44-4;4-methyl-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7-tetraene;F6472-7324;AKOS024571286;(2-methyl-8,9-dihydropyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)(6-(trifluoromethyl)pyridin-3-yl)methanone;Row66334	361.115045	2.16226	both	mcescaf	pluskal_nencka_mce_5000_N14_id
BNMUVPXAQIHTGJ-UHFFFAOYSA-N	BNMUVPXAQIHTGJ	CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1	CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1	5-bromo-4-(4-cyclobutylpiperazin-1-yl)-2-(methylsulfanyl)pyrimidine	5-bromo-4-(4-cyclobutylpiperazin-1-yl)-2-(methylsulfanyl)pyrimidine;2640879-04-3;AKOS040868460;Row92399	342.05138	2.1468800000000003	positive	mcescaf	pluskal_nencka_mce_5000_N15_id
WCGJCSCAZPVIJL-UHFFFAOYSA-N	WCGJCSCAZPVIJL	Cc1c(N2Cc3c(ccc(Br)c3)OCC2=O)c(Cl)ccc1	Cc1c(N2Cc3c(ccc(Br)c3)OCC2=O)c(Cl)ccc1	7-bromo-4-(2-chloro-6-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one	7-bromo-4-(2-chloro-6-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one;2640821-12-9;AKOS040696811;F6247-0227;Row104046	364.981818	3.3840800000000018	positive	mcescaf	pluskal_nencka_mce_5000_N15_id
VGYFKTWZUVZESV-UHFFFAOYSA-N	VGYFKTWZUVZESV	N#Cc1c(N2C3CCC2CC(n2cc(Cl)cn2)C3)cccn1	N#Cc1c(N2C3CCC2CC(n2cc(Cl)cn2)C3)cccn1	AKOS040714728	AKOS040714728;Row58135	313.109423	2.740360000000001	positive	mcescaf	pluskal_nencka_mce_5000_N15_id
MMZSQDZTNOEKIJ-UHFFFAOYSA-N	MMZSQDZTNOEKIJ	Cc1c(Cl)cc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1	Cc1c(Cl)cc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1	1-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide	1-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide;MLS001125408;CHEMBL1709167;HMS2981N06;STK265044;AKOS003754415;SMR000668727;AK-918/42814165;SR-01000285420;SR-01000285420-1;1-(3-chloro-4-methylphenyl)-N-(2-furylmethyl)-5-oxo-3-pyrrolidinecarboxamide;1-(3-CHLORO-4-METHYLPHENYL)-N-[(FURAN-2-YL)METHYL]-5-OXOPYRROLIDINE-3-CARBOXAMIDE;Row147533	332.09277	2.4206900000000005	both	mcescaf	pluskal_nencka_mce_5000_N15_id
MODYLKBBIKKNGW-UHFFFAOYSA-N	MODYLKBBIKKNGW	CN(C)C(=O)c1cc2c(CCC(C(=O)N3CCCCCC3)C2)s1	CN(C)C(=O)c1cc2c(CCC(C(=O)N3CCCCCC3)C2)s1	5-(AZEPANE-1-CARBONYL)-N,N-DIMETHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-2-CARBOXAMIDE	5-(AZEPANE-1-CARBONYL)-N,N-DIMETHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-2-CARBOXAMIDE;AKOS021809787	334.171499	2.7932700000000006	positive	mcescaf	pluskal_nencka_mce_5000_N15_id
FBAMWRYINJFGPJ-UHFFFAOYSA-N	FBAMWRYINJFGPJ	O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O	O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O	98105-79-4	98105-79-4;7-Chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid;7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid;Y7D63U5WUG;7-Chloro-6-fluoro-1-(4'-fluoro phenyl)-1,4-dihydro-4-oxo-3-quinoline carboxylic acid;3-Quinolinecarboxylic acid, 7-chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-;7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid;C16H8ClF2NO3;FBAMWRYINJFGPJ-UHFFFAOYSA-N;Difloxacin Impurity G;UNII-Y7D63U5WUG;AQ-405/42300515;MLS001180944;SCHEMBL8094811;CHEMBL1472251;DTXSID90275624;HMS2817F19;KUC103470N;AMY40422;MFCD04153757;7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-quinoline-3-carboxylic acid;AKOS000282596;AC-8365;SB73038;7-Chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylicacid;NCGC00247250-01;DS-16791;PD014591;SMR000477830;FT-0653189;C77354;A845809;BRD-K49134924-001-06-5;1-(p-fluoro-phenyl-6-fluoro-7-chloro-4-oxo-3-quinolinecarboxylic acid;7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-3-quinolinecarboxylic acid;?7-Chloro-6-fluoro-1-(4'-fluoro phenyl)-1,4-dihydro-4-oxo-3-quinoline carboxylic acid;7-chloranyl-6-fluoranyl-1-(4-fluorophenyl)-4-oxidanylidene-quinoline-3-carboxylic acid;7-chloro-1-p-fluorophenyl-6-fluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid;7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid.;DIFLOXACIN HYDROCHLORIDE TRIHYDRATE FOR VETERINARY USE IMPURITY G [EP IMPURITY]	335.016077	3.8472500000000016	positive	mcescaf	pluskal_nencka_mce_5000_N15_id
HURUBCLSOCBSHL-UHFFFAOYSA-N	HURUBCLSOCBSHL	O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2cccs2)C1	O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2cccs2)C1	1286714-94-0	1286714-94-0;1-(thiophene-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide;1-(thiophene-2-carbonyl)-N-(2-(trifluoromethyl)phenyl)azetidine-3-carboxamide;F6125-0367;AKOS024532782;VU0532598-1;Row73324	354.064983	2.9875700000000016	both	mcescaf	pluskal_nencka_mce_5000_N15_id
WTWTXQHDZSDTFP-UHFFFAOYSA-N	WTWTXQHDZSDTFP	COc1c(S(=O)(=O)n2cccn2)ccc(Cl)c1Cl	COc1c(S(=O)(=O)n2cccn2)ccc(Cl)c1Cl	1-(3,4-dichloro-2-methoxyphenyl)sulfonylpyrazole	1-(3,4-dichloro-2-methoxyphenyl)sulfonylpyrazole;1-[(3,4-dichloro-2-methoxyphenyl)sulfonyl]-1H-pyrazole;956793-09-2;STK971794;AKOS000602975;AP-263/43354984;Z2734706815;Row214078	305.963268	1.86508	missing	mcescaf	pluskal_nencka_mce_5000_N15_id
HWZCZXBQWTWTHH-UHFFFAOYSA-N	HWZCZXBQWTWTHH	Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C	Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C	1448122-35-7	1448122-35-7;N-(2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl)-2,4,5-trimethylbenzenesulfonamide;N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]-2,4,5-trimethylbenzene-1-sulfonamide;N-[2-(DIMETHYLAMINO)-4,6-DIMETHYLPYRIMIDIN-5-YL]-2,4,5-TRIMETHYLBENZENESULFONAMIDE;F6438-0282;CHEMBL3440315;AKOS024560619;Row72822	348.161997	1.7427199999999998	positive	mcescaf	pluskal_nencka_mce_5000_N16_id
OVYFAGOHECFVOK-UHFFFAOYSA-N	OVYFAGOHECFVOK	Cc1nnc2SCC(c3ccc(Br)cc3)=Nn12	Cc1nnc2SCC(c3ccc(Br)cc3)=Nn12	6-(4-bromophenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine	6-(4-bromophenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;54025-92-2;SCHEMBL22510103;DTXSID50369472;NSC725747;STK734692;AKOS001631709;CCG-248578;NSC-725747;EU-0039437;AP-381/41035244;6-(4-Bromophenyl)-3-methyl-7H-1,2,4- triazolo[3,4-b][1,3,4]thiadiazine;Row218196	307.973129	2.4896900000000004	positive	mcescaf	pluskal_nencka_mce_5000_N16_id
RQBWIXBWYTYTTO-UHFFFAOYSA-N	RQBWIXBWYTYTTO	O=C1C(c2cnccc2)N(CC2CCCCC2)C(=O)CN1c1ccccc1	O=C1C(c2cnccc2)N(CC2CCCCC2)C(=O)CN1c1ccccc1	4-(CYCLOHEXYLMETHYL)-1-PHENYL-3-(PYRIDIN-3-YL)PIPERAZINE-2,5-DIONE	4-(CYCLOHEXYLMETHYL)-1-PHENYL-3-(PYRIDIN-3-YL)PIPERAZINE-2,5-DIONE;AKOS021974991	363.194677	3.143080000000002	positive	mcescaf	pluskal_nencka_mce_5000_N16_id
YDAGVSLLYNNWFU-UHFFFAOYSA-N	YDAGVSLLYNNWFU	CSc1nc(-n2[nH]c(=O)c3ccccc3c2=O)cc(Oc2cc(C)cc(C(C)C)c2)n1	CSc1nc(-n2[nH]c(=O)c3ccccc3c2=O)cc(Oc2cc(C)cc(C(C)C)c2)n1	4-hydroxy-2-[6-(3-isopropyl-5-methylphenoxy)-2-(methylsulfanyl)-4-pyrimidinyl]-1(2H)-phthalazinone	4-hydroxy-2-[6-(3-isopropyl-5-methylphenoxy)-2-(methylsulfanyl)-4-pyrimidinyl]-1(2H)-phthalazinone;AP-501/41104570;3-[6-(3-methyl-5-propan-2-ylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-2H-phthalazine-1,4-dione;Row218302	434.141262	4.454120000000003	both	mcescaf	pluskal_nencka_mce_5000_N16_id
LGMOXZJGKVUXSN-UHFFFAOYSA-N	LGMOXZJGKVUXSN	O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1	O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1	N-(2-CHLOROPHENYL)-4-{[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-7-YL}PIPERAZINE-1-CARBOXAMIDE	N-(2-CHLOROPHENYL)-4-{[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-7-YL}PIPERAZINE-1-CARBOXAMIDE;AKOS024451875	357.110486	1.15637	both	mcescaf	pluskal_nencka_mce_5000_N16_id
ZVFFQIXZHATXBE-UHFFFAOYSA-N	ZVFFQIXZHATXBE	CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1	CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1	6,8-Dichloro-2-oxo-2H-chromene-3-carboxylic acid 1-methyl-piperidin-4-yl ester	6,8-Dichloro-2-oxo-2H-chromene-3-carboxylic acid 1-methyl-piperidin-4-yl ester;MLS001206492;CHEMBL1533690;HMS1690J19;HMS2823F04;(1-methylpiperidin-4-yl) 6,8-dichloro-2-oxochromene-3-carboxylate;STK964836;AKOS000602601;SMR000523376;AP-263/41670811;SR-01000322554;SR-01000322554-1;1-methyl-4-piperidinyl 6,8-dichloro-2-oxo-2H-chromene-3-carboxylate;1-methylpiperidin-4-yl 6,8-dichloro-2-oxo-2H-chromene-3-carboxylate;Row211997	355.037813	3.767560000000003	positive	mcescaf	pluskal_nencka_mce_5000_N16_id
KPAVFRUJUYLLJR-UHFFFAOYSA-N	KPAVFRUJUYLLJR	COc1cncc(OC2CCCN(C(=O)c3nn4CCCOc4c3)C2)n1	COc1cncc(OC2CCCN(C(=O)c3nn4CCCOc4c3)C2)n1	2034581-57-0	2034581-57-0;(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)(3-((6-methoxypyrazin-2-yl)oxy)piperidin-1-yl)methanone;2-methoxy-6-[(1-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}piperidin-3-yl)oxy]pyrazine;AKOS025320861;F6491-2106;6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]methanone;Row62826	359.159354	-0.2941399999999983	positive	mcescaf	pluskal_nencka_mce_5000_N16_id
HMDFGYZGWIKVGA-UHFFFAOYSA-N	HMDFGYZGWIKVGA	Cn1c(=O)c(-c2nc3c(cc(N4CCOCC4)cc3)[nH]2)c(Cl)c2c1ccc(Cl)c2	Cn1c(=O)c(-c2nc3c(cc(N4CCOCC4)cc3)[nH]2)c(Cl)c2c1ccc(Cl)c2	4,6-dichloro-1-methyl-3-[5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-quinolinone	4,6-dichloro-1-methyl-3-[5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-quinolinone;SCHEMBL13041503;AS-710/43364292;4,6-dichloro-1-methyl-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-2-one;Row233673	428.080681	3.507620000000002	both	mcescaf	pluskal_nencka_mce_5000_N16_id
TTYHKRNZUSLYDC-UHFFFAOYSA-N	TTYHKRNZUSLYDC	CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1	CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1	AKOS040698523	AKOS040698523;Row70957	376.201159	2.380840000000001	positive	mcescaf	pluskal_nencka_mce_5000_N17_id
PPAWWNLXCKGWES-UHFFFAOYSA-N	PPAWWNLXCKGWES	COc1c(-c2nc(N)nc(NC3CCCCC3)n2)cc(Cl)cc1	COc1c(-c2nc(N)nc(NC3CCCCC3)n2)cc(Cl)cc1	MLS000698409	MLS000698409;N-[4-amino-6-(5-chloro-2-methoxyphenyl)-1,3,5-triazin-2-yl]-N-cyclohexylamine;SMR000224919;6-(5-chloro-2-methoxyphenyl)-2-N-cyclohexyl-1,3,5-triazine-2,4-diamine;Oprea1_213640;cid_826987;CHEMBL1521466;BDBM69062;HMS2543H13;AE-641/11703001;[4-amino-6-(5-chloro-2-methoxy-phenyl)-s-triazin-2-yl]-cyclohexyl-amine;6-(5-chloro-2-methoxyphenyl)-N2-cyclohexyl-1,3,5-triazine-2,4-diamine;6-(5-chloranyl-2-methoxy-phenyl)-N2-cyclohexyl-1,3,5-triazine-2,4-diamine;Row106848	333.135638	1.92375	positive	mcescaf	pluskal_nencka_mce_5000_N17_id
WWTZUSPHTGIYAE-UHFFFAOYSA-N	WWTZUSPHTGIYAE	O=C(CSc1ccc(Cl)cc1)Nc1nc2c(CCC2)s1	O=C(CSc1ccc(Cl)cc1)Nc1nc2c(CCC2)s1	895470-75-4	895470-75-4;2-((4-chlorophenyl)thio)-N-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)acetamide;2-[(4-chlorophenyl)sulfanyl]-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetamide;AKOS024658035;2-(4-chlorophenyl)sulfanyl-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide;SR-01000021431;SR-01000021431-1;F2537-0628;Row84654	324.015783	3.4179600000000017	both	mcescaf	pluskal_nencka_mce_5000_N17_id
XXZVBVCXZZPRLO-UHFFFAOYSA-N	XXZVBVCXZZPRLO	O=C(Nc1n[nH]c2c1ccc(Br)c2)c1cc(-c2cnccc2)n[nH]1	O=C(Nc1n[nH]c2c1ccc(Br)c2)c1cc(-c2cnccc2)n[nH]1	STL422165	STL422165;AKOS025257265;AKOS027472971;AO-022/43513379;N-(6-bromo-1H-indazol-3-yl)-3-(3-pyridinyl)-1H-pyrazole-5-carboxamide;N-(6-bromo-1H-indazol-3-yl)-5-(pyridin-3-yl)-1H-pyrazole-3-carboxamide;N-(6-BROMO-1H-INDAZOL-3-YL)-3-(3-PYRIDYL)-1H-PYRAZOLE-5-CARBOXAMIDE;Row194328	382.017771	2.11904	both	mcescaf	pluskal_nencka_mce_5000_N17_id
TYDURSYUFVLTAD-UHFFFAOYSA-N	TYDURSYUFVLTAD	CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F	CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F	877648-53-8	877648-53-8;(6-methyl-3-(methylthio)-5-oxo-1,2,4-triazin-4(5H)-yl)methyl 2-(2-fluorophenoxy)acetate;(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 2-(2-fluorophenoxy)acetate;[6-methyl-3-(methylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-4-yl]methyl 2-(2-fluorophenoxy)acetate;MLS000685820;CHEMBL1379584;DTXSID301327432;HMS2775H13;AKOS024657002;SMR000324340;SR-01000021175;SR-01000021175-1;F2527-0104;Row81744	339.068905	1.66218	positive	mcescaf	pluskal_nencka_mce_5000_N17_id
GIDDQVWQNHKFEE-UHFFFAOYSA-N	GIDDQVWQNHKFEE	Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1	Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1	2-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenyl-1,3-thiazole-5-carboxamide	2-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenyl-1,3-thiazole-5-carboxamide;STL423859;AKOS025258874;AO-022/43513476;2-chloro-N-(2-(4-methylthiazol-2-yl)ethyl)-4-phenylthiazole-5-carboxamide;Row194382	363.026682	3.6567700000000025	positive	mcescaf	pluskal_nencka_mce_5000_N17_id
GMUGFMQSEHUSQF-UHFFFAOYSA-N	GMUGFMQSEHUSQF	O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1	O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1	1797717-99-7	1797717-99-7;N-((4-(piperidin-1-yl)pyrimidin-2-yl)methyl)thiophene-2-carboxamide;AKOS024560872;F6438-0747;N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide;Row63672	302.120132	1.96837	positive	mcescaf	pluskal_nencka_mce_5000_N17_id
OEQCROFRXIZUBQ-UHFFFAOYSA-N	OEQCROFRXIZUBQ	CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C	CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C	STL476898	STL476898;AKOS027473110;N-{2-methyl-1-[1-(propan-2-yl)-1H-benzimidazol-2-yl]propyl}-2-(1H-tetrazol-1-yl)benzamide;Row194411	403.212058	2.9921500000000014	both	mcescaf	pluskal_nencka_mce_5000_N17_id
KYWABYLIEAVAEM-UHFFFAOYSA-N	KYWABYLIEAVAEM	O=S(=O)(c1ccccc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)Cl	O=S(=O)(c1ccccc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)Cl	3-[chloro(difluoro)methyl]-2-(phenylsulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene	3-[chloro(difluoro)methyl]-2-(phenylsulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene;CBMicro_015309;CCG-2441;STK431216;AKOS003238361;AKOS022167870;BIM-0015227.P001;AG-690/36165009;SR-01000200654;SR-01000200654-1;2-(benzenesulfonyl)-3-[chloro(difluoro)methyl]-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene;Row130275	387.011918	3.6602900000000025	missing	mcescaf	pluskal_nencka_mce_5000_N18_id
HGTRARQCNQYKHY-UHFFFAOYSA-N	HGTRARQCNQYKHY	Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1	Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1	N-(5-bromo-1,3-thiazol-2-yl)-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamide	N-(5-bromo-1,3-thiazol-2-yl)-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamide;STL394051;AKOS003758442;N-(5-bromo-1,3-thiazol-2-yl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide;N~1~-(5-BROMO-1,3-THIAZOL-2-YL)-2-[3-(DIFLUOROMETHYL)-5-METHYL-1H-PYRAZOL-1-YL]ACETAMIDE;Row159089	349.96485	2.49679	both	mcescaf	pluskal_nencka_mce_5000_N18_id
HMMZJVZVKTVYOJ-UHFFFAOYSA-N	HMMZJVZVKTVYOJ	Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1	Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1	7-({[(4-METHYLPHENYL)METHYL](2-METHYLPROPYL)AMINO}METHYL)-2-(PROPAN-2-YL)-5H-[1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-5-ONE	7-({[(4-METHYLPHENYL)METHYL](2-METHYLPROPYL)AMINO}METHYL)-2-(PROPAN-2-YL)-5H-[1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-5-ONE;HMS3518N18;AKOS005003277	384.198383	4.707860000000005	positive	mcescaf	pluskal_nencka_mce_5000_N18_id
QPMKHBTUBMTGLL-UHFFFAOYSA-N	QPMKHBTUBMTGLL	Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1	Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1	N-(4-chlorophenyl)-N'-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}urea	N-(4-chlorophenyl)-N'-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}urea;AI-204/31757050;1-(4-chlorophenyl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea;Row139275	312.056008	1.28868	both	mcescaf	pluskal_nencka_mce_5000_N18_id
NLHNIPWLSKBIDK-QOZQQMKHSA-N	NLHNIPWLSKBIDK	COC(=O)C1C2c3ccccc3OC1(C)NC(=O)N2C(C)=O	COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O	Row232251	Row232251	304.105922	0.68008	both	mcescaf	pluskal_nencka_mce_5000_N18_id
PRULKPTZCLXSKI-UHFFFAOYSA-N	PRULKPTZCLXSKI	O=C(Oc1cc2c(cc1)sc(=O)o2)c1c(Cl)ccs1	O=C(Oc1cc2c(cc1)sc(=O)o2)c1c(Cl)ccs1	2-oxo-1,3-benzoxathiol-6-yl 3-chloro-2-thiophenecarboxylate	2-oxo-1,3-benzoxathiol-6-yl 3-chloro-2-thiophenecarboxylate;AI-204/31754038;Row139259	311.931778	3.742950000000001	missing	mcescaf	pluskal_nencka_mce_5000_N18_id
UPERKPJFCJJHKS-UHFFFAOYSA-N	UPERKPJFCJJHKS	Cc1c(Cl)ccc(OCC(=O)N2CC3CN(c4ncccn4)CC3C2)c1	Cc1c(Cl)ccc(OCC(=O)N2CC3CN(c4ncccn4)CC3C2)c1	2-(4-chloro-3-methylphenoxy)-1-[5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]ethan-1-one	2-(4-chloro-3-methylphenoxy)-1-[5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]ethan-1-one;2415488-72-9;AKOS040704551;Row63104	372.135304	1.5142899999999997	positive	mcescaf	pluskal_nencka_mce_5000_N18_id
RNDWIZAYDSBPBU-UHFFFAOYSA-N	RNDWIZAYDSBPBU	Cc1cc2c(cc1)SC(CC(=O)c1ccc(F)cc1)S2	Cc1cc2c(cc1)SC(CC(=O)c1ccc(F)cc1)S2	1-(4-fluorophenyl)-2-(5-methyl-1,3-benzodithiol-2-yl)ethanone	1-(4-fluorophenyl)-2-(5-methyl-1,3-benzodithiol-2-yl)ethanone;AKOS024386825;AG-401/43287184;Row120091	304.039185	4.605580000000002	missing	mcescaf	pluskal_nencka_mce_5000_N18_id
AEYRDFZNOFKAPT-UHFFFAOYSA-N	AEYRDFZNOFKAPT	COc1nccc(N2CCN(Cc3c(C)nc(C)s3)CC2=O)c1	COc1nccc(N2CCN(Cc3c(C)nc(C)s3)CC2=O)c1	4-[(2,4-Dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxypyridin-4-yl)piperazin-2-one	4-[(2,4-Dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxypyridin-4-yl)piperazin-2-one;2380097-54-9;AKOS040716237;Row59016	332.130697	1.00519	positive	mcescaf	pluskal_nencka_mce_5000_N19_id
DJVURJSKRPFLKP-UHFFFAOYSA-N	DJVURJSKRPFLKP	CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C	CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C	1005141-11-6	1005141-11-6;4,7,7-trimethyl-3-oxo-N-(5-{[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-1-yl)carbonyl]amino}pentyl)bicyclo[2.2.1]heptane-1-carboxamide;4,7,7-Trimethyl-3-oxo-N-[5-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]pentyl]bicyclo[2.2.1]heptane-1-carboxamide;STL528200;AKOS002182460;AKOS016064668;AF-399/41726223;N,N'-pentane-1,5-diylbis(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide);Row112486	458.314458	3.9601000000000015	both	mcescaf	pluskal_nencka_mce_5000_N19_id
PWTVNPSJZORKFM-UHFFFAOYSA-N	PWTVNPSJZORKFM	O=C1CC(c2cccc3ccccc23)Sc2nc(-c3ccccc3)nn12	O=C1CC(c2cccc3ccccc23)Sc2nc(-c3ccccc3)nn12	5-(1-naphthyl)-2-phenyl-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one	5-(1-naphthyl)-2-phenyl-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one;384849-38-1;5-naphthalen-1-yl-2-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one;Oprea1_470717;Oprea1_628460;STK841756;AKOS000807357;AKOS016324208;CCG-107549;EU-0039804;AF-399/40702927;SR-01000446923;SR-01000446923-1;5-(naphthalen-1-yl)-2-phenyl-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one;5-(NAPHTHALEN-1-YL)-2-PHENYL-5H,6H,7H-[1,2,4]TRIAZOLO[3,2-B][1,3]THIAZIN-7-ONE;Row111663	357.093583	4.004440000000003	missing	mcescaf	pluskal_nencka_mce_5000_N19_id
WWCBCCOSBKTVON-UHFFFAOYSA-N	WWCBCCOSBKTVON	C(#CCSc1nn(-c2ccccc2)nn1)CSc1nn(-c2ccccc2)nn1	C(#CCSc1nn(-c2ccccc2)nn1)CSc1nn(-c2ccccc2)nn1	2-phenyl-5-({4-[(2-phenyl-2H-tetraazol-5-yl)sulfanyl]-2-butynyl}sulfanyl)-2H-tetraazole	2-phenyl-5-({4-[(2-phenyl-2H-tetraazol-5-yl)sulfanyl]-2-butynyl}sulfanyl)-2H-tetraazole;AI-204/43362770;2-phenyl-5-[4-(2-phenyltetrazol-5-yl)sulfanylbut-2-ynylsulfanyl]tetrazole;Row139550	406.078284	1.92976	positive	mcescaf	pluskal_nencka_mce_5000_N19_id
BPCZLSQDPOOZQW-UHFFFAOYSA-N	BPCZLSQDPOOZQW	CCNc1nc(C(N)=O)c(NC(=O)c2c(C)n(C)c(-c3ccc(F)cc3)c2)s1	CCNc1nc(C(N)=O)c(NC(=O)c2c(C)n(C)c(-c3ccc(F)cc3)c2)s1	2-(ETHYLAMINO)-5-[5-(4-FLUOROPHENYL)-1,2-DIMETHYL-1H-PYRROLE-3-AMIDO]-1,3-THIAZOLE-4-CARBOXAMIDE	2-(ETHYLAMINO)-5-[5-(4-FLUOROPHENYL)-1,2-DIMETHYL-1H-PYRROLE-3-AMIDO]-1,3-THIAZOLE-4-CARBOXAMIDE;HMS3518A03;AKOS005001968	401.132174	2.0737500000000004	positive	mcescaf	pluskal_nencka_mce_5000_N19_id
VDBVEQRJHAHJCG-UHFFFAOYSA-N	VDBVEQRJHAHJCG	CCOC(=O)c1c(C)nc2n(CCN(CC)CC)c3ccccc3n12	CCOC(=O)c1c(C)nc2n(CCN(CC)CC)c3ccccc3n12	ethyl 9-[2-(diethylamino)ethyl]-2-methyl-9H-imidazo[1,2-a]benzimidazole-3-carboxylate	ethyl 9-[2-(diethylamino)ethyl]-2-methyl-9H-imidazo[1,2-a]benzimidazole-3-carboxylate;Oprea1_780169;Oprea1_841706;CHEMBL4867272;AKOS000560367;AE-848/30897014;ethyl 4-[2-(diethylamino)ethyl]-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate;Row108598	342.205576	2.3638700000000004	positive	mcescaf	pluskal_nencka_mce_5000_N19_id
GCIQQRFPIWJOPN-UHFFFAOYSA-N	GCIQQRFPIWJOPN	O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F	O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F	1428365-69-8	1428365-69-8;1-(2-fluorophenyl)-3-(2-(4-(thiophen-2-yl)piperidin-1-yl)ethyl)urea;1-(2-fluorophenyl)-3-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]urea;1-(2-fluorophenyl)-3-{2-[4-(thiophen-2-yl)piperidin-1-yl]ethyl}urea;AKOS024535963;CCG-308034;F6184-1238;Row74902	347.146762	3.452980000000002	both	mcescaf	pluskal_nencka_mce_5000_N19_id
XDKQQMSPQKMLTF-UHFFFAOYSA-N	XDKQQMSPQKMLTF	CN(c1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1	CN(c1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1	3-[methyl(4-phenyl(1,3-thiazol-2-yl))amino]thiolane-1,1-dione	3-[methyl(4-phenyl(1,3-thiazol-2-yl))amino]thiolane-1,1-dione;XDKQQMSPQKMLTF-UHFFFAOYSA-N;ChemDiv2_002799;MLS000100016;SCHEMBL7982486;CHEMBL1442877;HMS1376P05;HMS2503P12;N-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenyl-1,3-thiazol-2-amine;STK734964;AKOS003662206;AKOS022020144;SMR000081690;AO-080/43342568;SR-01000296239;SR-01000296239-1;N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine;(1,1-Dioxotetrahydro-1.lambda.(6)-thiophen-3-yl)(methyl)(4-phenylthiazol-2-yl)amine;3-[METHYL(4-PHENYL-13-THIAZOL-2-YL)AMINO]-1LAMBDA6-THIOLANE-11-DIONE;N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)amine;N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-4-phenyl-1,3-thiazol-2-amine;Row196028	308.06532	1.67277	positive	mcescaf	pluskal_nencka_mce_5000_N19_id
GTLRXKVYTAAWBY-UHFFFAOYSA-N	GTLRXKVYTAAWBY	COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1	COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1	1-[bis(2-methylpropyl)sulfamoyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide	1-[bis(2-methylpropyl)sulfamoyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide;AKOS002124037	483.276692	1.9537700000000016	positive	mcescaf	pluskal_nencka_mce_5000_N20_id
IVHJTSZXUYHESV-UHFFFAOYSA-N	IVHJTSZXUYHESV	COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl	COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl	4-chloro-N-cyclohexyl-2,5-dimethoxy-N-methylbenzenesulfonamide	4-chloro-N-cyclohexyl-2,5-dimethoxy-N-methylbenzenesulfonamide;865593-92-6;IFLab1_005676;HMS1428B22;STK971598;AKOS005140050;IDI1_011079;AP-263/42173380;SR-01000012873;SR-01000012873-1;Z57704822;Row212273	347.095807	2.27757	missing	mcescaf	pluskal_nencka_mce_5000_N20_id
RQACYCRMVMBNPN-LZYBPNLTSA-N	RQACYCRMVMBNPN	COc1cc(OC)c(OC)cc1C=NNC(=O)c1noc(C)c1	COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1noc(C)c1	5-methyl-N'-(2,4,5-trimethoxybenzylidene)-3-isoxazolecarbohydrazide	5-methyl-N'-(2,4,5-trimethoxybenzylidene)-3-isoxazolecarbohydrazide;STK427264;AKOS003306103;5-methyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,2-oxazole-3-carboxamide;AK-968/41025851;5-methyl-N'-[(E)-(2,4,5-trimethoxyphenyl)methylidene]-1,2-oxazole-3-carbohydrazide;Row161081	319.116821	0.2213599999999991	positive	mcescaf	pluskal_nencka_mce_5000_N20_id
HVFSQUMHOSWAIP-UHFFFAOYSA-N	HVFSQUMHOSWAIP	CC(=O)CSc1nnc2N(C(=O)Cc3nnc(-c4cnccc4)o3)CCCn12	CC(=O)CSc1nnc2N(C(=O)Cc3nnc(-c4cnccc4)o3)CCCn12	1-[(8-{[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]acetyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetone	1-[(8-{[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]acetyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetone;AO-476/43305941;1-[[8-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)acetyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]sulfanyl]propan-2-one;Row204286	399.111358	0.4602499999999991	missing	mcescaf	pluskal_nencka_mce_5000_N20_id
AHFWMFYTOZFRHW-UHFFFAOYSA-N	AHFWMFYTOZFRHW	COc1ncc(NC(=O)c2c(OC)cc(SC)cc2)cc1	COc1ncc(NC(=O)c2c(OC)cc(SC)cc2)cc1	2-methoxy-N-(6-methoxy-3-pyridinyl)-4-(methylsulfanyl)benzamide	2-methoxy-N-(6-methoxy-3-pyridinyl)-4-(methylsulfanyl)benzamide;2-methoxy-N-(6-methoxypyridin-3-yl)-4-(methylsulfanyl)benzamide;2-methoxy-N-(6-methoxypyridin-3-yl)-4-methylsulfanylbenzamide;STK735916;AKOS000643383;AO-080/43378346;BRD-K31683336-001-01-4;2-methoxy-N-(6-methoxypyridin-3-yl)-4-(methylthio)benzamide;Row196183	304.088163	1.60485	positive	mcescaf	pluskal_nencka_mce_5000_N20_id
AVAZNWOHQJYCEL-MSOLQXFVSA-N	AVAZNWOHQJYCEL	O=C(CCCC(O)c1ccc(F)cc1)N1C(=O)OCC1c1ccccc1	O=C(CCC[C@H](O)c1ccc(F)cc1)N1C(=O)OC[C@@H]1c1ccccc1	189028-95-3	189028-95-3;(S)-3-((S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl)-4-phenyloxazolidin-2-one;(4S)-3-[(5S)-5-(4-FLUOROPHENYL)-5-HYDROXYPENTANOYL]-4-PHENYL-1,3-OXAZOLIDIN-2-ONE;2-Oxazolidinone, 3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-, (4S)-;(4s)-4-phenyl-3-[(5s)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;C20H20FNO4;MFCD13194798;AVAZNWOHQJYCEL-MSOLQXFVSA-N;Ezetimibe impurity (3-[5-(4-Fluoro-phenyl)-5-(S)-hydroxy-pentanoyl]-4-(R)-phenyl-oxazolidin-2-one);Ezetimibe Intermediate-6;CBQ74C2S2W;SCHEMBL515189;DTXSID50437685;(S)-3-[(S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-2-oxazolidinone;AKOS015896433;DS-4317;AC-26981;CS-0037017;I11512;EN300-7414353;(4S)-3-[(5S)-5-(4-Fluoro-phenyl)-5-hydroxy-pentanoyl]-4-phenyl-oxazolidin-2-one;(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-2-oxazolidinone;2-Oxazolidinone, 3-[5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-, [S-(R*,R*)]-;2-Oxazolidinone,3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-,(4S)-;3-[(5s)-(4-fluorophenyl)-5-hydroxypentanoyl]-(4s)-phenyl-1,3-oxazolidin-2-one	357.137636	3.640080000000002	missing	mcescaf	pluskal_nencka_mce_5000_N20_id
RJAVNUXZLAZRHU-JVWAILMASA-N	RJAVNUXZLAZRHU	CCn1c2ccccc2c2c1ccc(C=NNC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2	CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2	N-(1-{(2E)-2-[(9-ethyl-9H-carbazol-3-yl)methylidene]hydrazinyl}-3-methyl-1-oxobutan-2-yl)-2-(thiophen-2-yl)acetamide (non-preferred name)	N-(1-{(2E)-2-[(9-ethyl-9H-carbazol-3-yl)methylidene]hydrazinyl}-3-methyl-1-oxobutan-2-yl)-2-(thiophen-2-yl)acetamide (non-preferred name);STK101632;AKOS003199336;AKOS022077822;Row183564	460.193297	3.743240000000003	both	mcescaf	pluskal_nencka_mce_5000_N20_id
OJIKZAZAAZLNQR-UHFFFAOYSA-N	OJIKZAZAAZLNQR	Cc1nc2c(-c3ccccc3Cl)cnn2c(N2CCCC2)c1	Cc1nc2c(-c3ccccc3Cl)cnn2c(N2CCCC2)c1	900878-29-7	900878-29-7;3-(2-chlorophenyl)-5-methyl-7-(pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine;1-[3-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine;STK849113;3-(2-chlorophenyl)-5-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;AKOS002300197;VU0611812-1;F3348-0596;Z431948950;Row87951	312.114174	2.928770000000001	positive	mcescaf	pluskal_nencka_mce_5000_N20_id
PINYWZGZONPYHQ-UHFFFAOYSA-N	PINYWZGZONPYHQ	CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1	CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1	N-phenyl-N-[2-(propionylanilino)ethyl]propanamide	N-phenyl-N-[2-(propionylanilino)ethyl]propanamide;N,N'-1,2-ethanediylbis(N-phenylpropanamide);N-phenyl-N-[2-(N-propanoylanilino)ethyl]propanamide;STK036169;AKOS000486116;N,N'-ethane-1,2-diylbis(N-phenylpropanamide);AN-329/13318009;Row167180	324.183778	3.111580000000002	positive	mcescaf	pluskal_nencka_mce_5000_N21_id
FAHKOMOMIMFOER-UHFFFAOYSA-N	FAHKOMOMIMFOER	O=C(COC(=O)c1cscc1)NCc1ccc(Br)cc1	O=C(COC(=O)c1cscc1)NCc1ccc(Br)cc1	1794741-95-9	1794741-95-9;2-((4-bromobenzyl)amino)-2-oxoethyl thiophene-3-carboxylate;{[(4-BROMOPHENYL)METHYL]CARBAMOYL}METHYL THIOPHENE-3-CARBOXYLATE;2-[(4-bromobenzyl)amino]-2-oxoethyl thiophene-3-carboxylate;STL195111;AKOS025269722;F6609-4017;[2-[(4-bromophenyl)methylamino]-2-oxoethyl] thiophene-3-carboxylate;Row81736	352.972126	2.8743800000000013	both	mcescaf	pluskal_nencka_mce_5000_N21_id
PBMLVLMGCICMJP-UHFFFAOYSA-N	PBMLVLMGCICMJP	Cc1ccc(C2SCCN2S(=O)(=O)c2c3CCc4cccc(c43)cc2)cc1	Cc1ccc(C2SCCN2S(=O)(=O)c2c3CCc4cccc(c43)cc2)cc1	3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-2-(4-methylphenyl)-1,3-thiazolidine	3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-2-(4-methylphenyl)-1,3-thiazolidine;Row209930	395.101371	3.927850000000003	missing	mcescaf	pluskal_nencka_mce_5000_N21_id
IFUJQNGTQWXLEP-UHFFFAOYSA-N	IFUJQNGTQWXLEP	COC(=O)c1cccc(C(=O)Nc2c(F)cc(Br)cc2)n1	COC(=O)c1cccc(C(=O)Nc2c(F)cc(Br)cc2)n1	methyl 6-[(4-bromo-2-fluorophenyl)carbamoyl]pyridine-2-carboxylate	methyl 6-[(4-bromo-2-fluorophenyl)carbamoyl]pyridine-2-carboxylate;AKOS001580036	351.985883	2.53207	missing	mcescaf	pluskal_nencka_mce_5000_N21_id
CTISDXBSPUOFGL-UHFFFAOYSA-N	CTISDXBSPUOFGL	Cc1ccccc1C(=O)Oc1c(C(=S)N2CCCC2)cc(Br)cc1	Cc1ccccc1C(=O)Oc1c(C(=S)N2CCCC2)cc(Br)cc1	4-bromo-2-(1-pyrrolidinylcarbonothioyl)phenyl 2-methylbenzoate	4-bromo-2-(1-pyrrolidinylcarbonothioyl)phenyl 2-methylbenzoate;MLS000577309;CHEMBL1478640;REGID_for_CID_1021117;HMS2406O08;[4-bromo-2-(pyrrolidine-1-carbothioyl)phenyl] 2-methylbenzoate;SMR000197419;AN-698/41144757;4-bromo-2-(pyrrolidin-1-ylcarbothioyl)phenyl 2-methylbenzoate;Row188519	403.024162	4.121480000000004	positive	mcescaf	pluskal_nencka_mce_5000_N21_id
IOVGLDIRFHJORF-QIMFLAQGSA-N	IOVGLDIRFHJORF	CCOC(=O)C1C2NC(=S)NC1(C)Oc1c2cc(Br)cc1	CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1	ethyl (9R)-4-bromo-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxylate	ethyl (9R)-4-bromo-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxylate;Oprea1_534083;AKOS003793317;AK-968/40162960;ethyl (9R)-4-bromo-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate;Row157312	369.998675	1.73868	both	mcescaf	pluskal_nencka_mce_5000_N21_id
UKYNFVBJBSPIDE-UHFFFAOYSA-N	UKYNFVBJBSPIDE	Cc1c(C)c(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)n[nH]1	Cc1c(C)c(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)n[nH]1	N-[(4-CHLOROPHENYL)METHYL]-4-(3,4-DIMETHYL-1H-PYRAZOL-5-YL)-2,5-DIMETHYLTHIOPHENE-3-SULFONAMIDE	N-[(4-CHLOROPHENYL)METHYL]-4-(3,4-DIMETHYL-1H-PYRAZOL-5-YL)-2,5-DIMETHYLTHIOPHENE-3-SULFONAMIDE;HMS3558J10;AKOS005053522	409.068547	3.742200000000002	both	mcescaf	pluskal_nencka_mce_5000_N21_id
OCMSXUVLNRCSLN-UHFFFAOYSA-N	OCMSXUVLNRCSLN	COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC	COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC	4,5-bis(2-methoxyphenyl)-5-oxopentanoic acid	4,5-bis(2-methoxyphenyl)-5-oxopentanoic acid;681460-14-0;BDBM218817;AKOS000278335;AKOS016037934;CID 2748371;AU-059/43515280;Row239610	328.131074	2.500860000000001	both	mcescaf	pluskal_nencka_mce_5000_N21_id
NIBFOBBHNQRMAL-UHFFFAOYSA-N	NIBFOBBHNQRMAL	Cc1nc2ccnn2c(N2CCN(c3ncnc(C4CC4)c3F)CC2)c1	Cc1nc2ccnn2c(N2CCN(c3ncnc(C4CC4)c3F)CC2)c1	2380166-55-0	2380166-55-0;4-cyclopropyl-5-fluoro-6-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrimidine;AKOS040720626;7-[4-(6-Cyclopropyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine;Row66433	353.176422	1.0859699999999994	positive	mcescaf	pluskal_nencka_mce_5000_N22_id
BPECWRMBMKWBAJ-UHFFFAOYSA-N	BPECWRMBMKWBAJ	COC(=O)c1c(NS(=O)(=O)C(F)(F)F)cc(OCc2nc3ccccc3cc2)s1	COC(=O)c1c(NS(=O)(=O)C(F)(F)F)cc(OCc2nc3ccccc3cc2)s1	AKOS000278541	AKOS000278541;Methyl 5-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfonylamino)thiophene-2-carboxylate;methyl 5-(2-quinolinylmethoxy)-3-{[(trifluoromethyl)sulfonyl]amino}-2-thiophenecarboxylate;Row239664	446.021798	2.5425400000000007	both	mcescaf	pluskal_nencka_mce_5000_N22_id
FPBJKUTYRBSQNK-UHFFFAOYSA-N	FPBJKUTYRBSQNK	CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1	CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1	1219741-19-1	1219741-19-1;5-chloro-6-iodo-2-(methylsulfonyl)-1H-benzo[d]imidazole;6-Chloro-5-iodo-2-(methylsulfonyl)-1H-benzo[d]imidazole;6-chloro-5-iodo-2-methylsulfonyl-1H-benzimidazole;6-chloro-5-iodo-2-(methylsulfonyl)-1H-benzimidazole;1H-Benzimidazole, 5-chloro-6-iodo-2-(methylsulfonyl)-;C8H6ClIN2O2S;SCHEMBL2261981;FPBJKUTYRBSQNK-UHFFFAOYSA-N;AMY26969;MFCD24387215;AKOS022186055;AKOS024463745;CS-W006312;DS-7869;FT-0756717;A891274;6-chloro-5-iodo-2-methanesulfonyl-1H-benzoimidazole	355.888324	1.6879700000000002	negative	mcescaf	pluskal_nencka_mce_5000_N22_id
KZDHRXDFCHHFEJ-UHFFFAOYSA-N	KZDHRXDFCHHFEJ	CC(C)(C)C(=O)Nc1nc(Cl)c2c(I)c[nH]c2n1	CC(C)(C)C(=O)Nc1nc(Cl)c2c(I)c[nH]c2n1	149765-16-2	149765-16-2;N-(4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropionamide;N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pivalamide;N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide;Propanamide, N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethyl-;MFCD11109808;N-(4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyriMidin-2-yl)-2,2-diMethyl propanaMide;C11H12ClIN4O;KZDHRXDFCHHFEJ-UHFFFAOYSA-N;SCHEMBL312171;AMY753;DTXSID40573208;BCP10652;AKOS015850395;CS-W023094;N-(4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethyl-propanamide;DS-10572;FT-0649099;W-205695;4-Chloro-5-iodo-2-trimethylacetamido-pyrrolo[2,3-d]pyrimidine;Tert-butylN-[2-amino-2-(3,4-dimethoxyphenyl)Ethyl]carbamate;N-(4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethyl-propionamide	377.974437	2.39147	both	mcescaf	pluskal_nencka_mce_5000_N22_id
FKMHAVJUFNJDPO-XLNRJJMWSA-N	FKMHAVJUFNJDPO	CC(Oc1c(Cl)cc(Cl)cc1)C(=O)NN=C1CCCc2ccccc12	CC(Oc1c(Cl)cc(Cl)cc1)C(=O)N/N=C1/CCCc2ccccc12	AKOS003267789	AKOS003267789;Row167732	376.074533	4.045670000000002	both	mcescaf	pluskal_nencka_mce_5000_N22_id
XJOLEDYHJUZKPW-UHFFFAOYSA-N	XJOLEDYHJUZKPW	CC(C)(C)OC(=O)N1CCc2nc(S(C)(=O)=O)ncc2C1	CC(C)(C)OC(=O)N1CCc2nc(S(C)(=O)=O)ncc2C1	259809-79-5	"259809-79-5;tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)-carboxylate;TERT-BUTYL 2-(METHYLSULFONYL)-7,8-DIHYDROPYRIDO[4,3-D]PYRIMIDINE-6(5H)-CARBOXYLATE;tert-butyl 2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;MFCD09839783;tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido-[4,3-d]pyrimidine-6(5H)-carboxylate;6-BOC-2-(METHYLSULFONYL)-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]PYRIMIDINE;Pyrido[4,3-d]pyrimidine-6(5H)-carboxylic acid, 7,8-dihydro-2-(methylsulfonyl)-, 1,1-dimethylethyl ester;XJOLEDYHJUZKPW-UHFFFAOYSA-N;SCHEMBL786189;DTXSID60627671;SC1071;AKOS015852562;CS-W003665;PB20420;DS-10831;SY006930;FT-0645580;A818127;W-206999;6-(tert-Butoxycarbonyl)-2-methylsulfonyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;tert-Butyl 2-(methanesulfonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate;tert-Butyl7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)-carboxylate;""tert-butyl 2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)-carboxylate"""	313.109627	0.95587	positive	mcescaf	pluskal_nencka_mce_5000_N22_id
YATLFJKZFJYGOT-UHFFFAOYSA-N	YATLFJKZFJYGOT	CC(=O)c1cc(NC(=O)Nc2cccc(-c3nnc(N4CCCC4)cc3)c2)ccc1	CC(=O)c1cc(NC(=O)Nc2cccc(-c3nnc(N4CCCC4)cc3)c2)ccc1	3-(3-ACETYLPHENYL)-1-{3-[6-(PYRROLIDIN-1-YL)PYRIDAZIN-3-YL]PHENYL}UREA	3-(3-ACETYLPHENYL)-1-{3-[6-(PYRROLIDIN-1-YL)PYRIDAZIN-3-YL]PHENYL}UREA;AKOS024442634	401.185175	3.013840000000002	both	mcescaf	pluskal_nencka_mce_5000_N22_id
VZZIMXZKTDQZQH-UHFFFAOYSA-N	VZZIMXZKTDQZQH	CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1	CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1	7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-N-(pyridin-3-yl)-1,4-dihydroquinoline-3-carboxamide	7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-N-(pyridin-3-yl)-1,4-dihydroquinoline-3-carboxamide;951930-02-2;STK857524;AKOS002336464;BB 0221754;VU0612468-1;F3367-0060;7-(4-Acetyl-piperazin-1-yl)-1-cyclopropyl-6-flu oro-4-oxo-1,4-dihydro-quinoline-3-carboxylic  acid pyridin-3-ylamide;7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-N-pyridin-3-ylquinoline-3-carboxamide;Row90042	449.186318	2.446840000000001	both	mcescaf	pluskal_nencka_mce_5000_N22_id
YHQUQQLGOGLMFZ-UHFFFAOYSA-N	YHQUQQLGOGLMFZ	CC1CCN(C(=O)Cc2csc3nc(-c4ccccc4)cn23)CC1	CC1CCN(C(=O)Cc2csc3nc(-c4ccccc4)cn23)CC1	897458-72-9	897458-72-9;1-(4-methylpiperidin-1-yl)-2-(6-phenylimidazo[2,1-b]thiazol-3-yl)ethanone;1-(4-methylpiperidin-1-yl)-2-{6-phenylimidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one;AKOS016496248;1-(4-methylpiperidin-1-yl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethanone;F2606-0177;Row77139	339.140533	3.2148600000000016	positive	mcescaf	pluskal_nencka_mce_5000_O3_id
RECCTAMRDZXMTL-UHFFFAOYSA-N	RECCTAMRDZXMTL	NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1	NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1	1'-{1H-PYRROLO[3,2-H]QUINOLINE-2-CARBONYL}-[1,4'-BIPIPERIDINE]-4'-CARBOXAMIDE	1'-{1H-PYRROLO[3,2-H]QUINOLINE-2-CARBONYL}-[1,4'-BIPIPERIDINE]-4'-CARBOXAMIDE;HMS3476F08;AKOS021945484;BRD-K45272851-001-01-5	405.216475	1.7505499999999996	both	mcescaf	pluskal_nencka_mce_5000_O3_id
DMZZZEKBJJEREF-NKFKGCMQSA-N	DMZZZEKBJJEREF	O=C(NN=C(c1ccccc1)c1cnccc1)c1c(Cl)cc(Cl)cc1	O=C(N/N=C(/c1ccccc1)c1cnccc1)c1c(Cl)cc(Cl)cc1	Row157495	Row157495	369.043567	4.406670000000003	both	mcescaf	pluskal_nencka_mce_5000_O3_id
NFGAASBHRFWLHJ-RQZCQDPDSA-N	NFGAASBHRFWLHJ	Cc1nn(-c2nnc(C)n2N=Cc2ccc(Br)cc2)c(C)c1	Cc1nn(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)c(C)c1	312312-00-8	312312-00-8;(E)-1-(4-bromophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine;N-(4-bromobenzylidene)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl]amine;HMS662K09;STK858676;AKOS001570223;AKOS002234236;SR-01000101853;SR-01000101853-1;(E)-1-(4-BROMOPHENYL)-N-[3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-5-METHYL-4H-1,2,4-TRIAZOL-4-YL]METHANIMINE;N-[(E)-(4-bromophenyl)methylidene]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-methyl-4H-1,2,4-triazol-4-amine;Row124655	358.054157	2.6249100000000007	positive	mcescaf	pluskal_nencka_mce_5000_O3_id
UWGSHLLJIYRTIS-UHFFFAOYSA-N	UWGSHLLJIYRTIS	COc1c(Oc2c3cnn(-c4c(C)ccc(Cl)c4)c3ncn2)ccc(C(C)=O)c1	COc1c(Oc2c3cnn(-c4c(C)ccc(Cl)c4)c3ncn2)ccc(C(C)=O)c1	893945-29-4	893945-29-4;1-(4-((1-(5-chloro-2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)-3-methoxyphenyl)ethanone;1-(4-{[1-(5-chloro-2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-3-methoxyphenyl)ethan-1-one;AKOS002328129;1-[4-[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]ethanone;SR-01000909561;SR-01000909561-1;F1888-0314;Row103524	408.098918	2.6657400000000013	positive	mcescaf	pluskal_nencka_mce_5000_O3_id
PIILXQVIYUAKMK-UHFFFAOYSA-N	PIILXQVIYUAKMK	CC1(C)CC(C(CCNCCN2CCOCC2)Cc2ccccc2Cl)CCO1	CC1(C)CC(C(CCNCCN2CCOCC2)Cc2ccccc2Cl)CCO1	N-[4-(2-chlorophenyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)butyl]-N-[2-(4-morpholinyl)ethyl]amine	N-[4-(2-chlorophenyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)butyl]-N-[2-(4-morpholinyl)ethyl]amine;STK614968;AKOS005549265;AO-022/43453188;4-(2-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-(2-morpholin-4-ylethyl)butan-1-amine;4-(2-chlorophenyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-[2-(morpholin-4-yl)ethyl]butan-1-amine;Row192830	408.254356	3.961090000000003	missing	mcescaf	pluskal_nencka_mce_5000_O3_id
OCWFTQZKUOYUGA-UHFFFAOYSA-N	OCWFTQZKUOYUGA	CN(CC1CCNCC1)c1c2cnn(C)c2ncn1	CN(CC1CCNCC1)c1c2cnn(C)c2ncn1	AKOS018276992	AKOS018276992;Row57932	260.174945	-0.0099299999999995	positive	mcescaf	pluskal_nencka_mce_5000_O3_id
PWFSKOGPYCTJQZ-UHFFFAOYSA-N	PWFSKOGPYCTJQZ	O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC2CC2)cc1	O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC2CC2)cc1	N-cyclopropyl-4-(1,1-dioxido-3-oxo-2-isothiazolidinyl)benzenesulfonamide	N-cyclopropyl-4-(1,1-dioxido-3-oxo-2-isothiazolidinyl)benzenesulfonamide;HMS3461C12;AKOS002363898;N-cyclopropyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide;Row235167	330.034414	-0.2948199999999994	negative	mcescaf	pluskal_nencka_mce_5000_O3_id
GKJWBBOAULNQLM-UHFFFAOYSA-N	GKJWBBOAULNQLM	CCOCCSc1nnc(CNC(=O)c2ccc(F)cc2)o1	CCOCCSc1nnc(CNC(=O)c2ccc(F)cc2)o1	872613-86-0	872613-86-0;N-((5-((2-ethoxyethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-4-fluorobenzamide;N-({5-[(2-ethoxyethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}methyl)-4-fluorobenzamide;AKOS024617656;N-[[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide;SR-01000018640;SR-01000018640-1;F1885-0324;Row73515	325.089641	2.04987	both	mcescaf	pluskal_nencka_mce_5000_O4_id
HLZPBOSCECOYON-UHFFFAOYSA-N	HLZPBOSCECOYON	CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21	CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21	STL424328	STL424328;AKOS025259320;AO-022/43513467;2-methyl-1-oxo-N-[1-(propan-2-yl)-1H-indol-4-yl]-1,2-dihydroisoquinoline-4-carboxamide;N-(1-isopropyl-1H-indol-4-yl)-2-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide;N-(1-isopropyl-1H-indol-4-yl)-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide;Row194376	359.163377	3.9341300000000015	both	mcescaf	pluskal_nencka_mce_5000_O4_id
LMNXHRNSLQOLMM-UHFFFAOYSA-N	LMNXHRNSLQOLMM	Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1	Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1	3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide	3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide;STL394291;AKOS003750706;AK-968/41923022;Row162195	304.060567	2.20559	both	mcescaf	pluskal_nencka_mce_5000_O4_id
PDTLCIQATCMVPA-UHFFFAOYSA-N	PDTLCIQATCMVPA	Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C	Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C	N-(2-hydroxyethyl)-2,3,5,6-tetramethyl-N-(2-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}ethyl)benzenesulfonamide	N-(2-hydroxyethyl)-2,3,5,6-tetramethyl-N-(2-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}ethyl)benzenesulfonamide;N-[2-[2-hydroxyethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]ethyl]-2,3,5,6-tetramethylbenzenesulfonamide;AQ-390/43238261;Row231235	496.206564	2.461760000000001	both	mcescaf	pluskal_nencka_mce_5000_O4_id
ULQWOFZQLVQREV-UHFFFAOYSA-N	ULQWOFZQLVQREV	CCn1cnc2c(Nc3cc4c(cc3)sc(C)n4)ncnc21	CCn1cnc2c(Nc3cc4c(cc3)sc(C)n4)ncnc21	9-ethyl-N-(2-methyl-1,3-benzothiazol-5-yl)-9H-purin-6-amine	9-ethyl-N-(2-methyl-1,3-benzothiazol-5-yl)-9H-purin-6-amine;2640962-50-9;AKOS040876786;Row78059	310.100065	1.83515	positive	mcescaf	pluskal_nencka_mce_5000_O4_id
TXWIBGFMTYCNCO-UHFFFAOYSA-N	TXWIBGFMTYCNCO	CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1	CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1	N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide	N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide;MLS001218575;CHEMBL1581029;HMS1701F03;HMS2909E05;STK226426;AKOS000639828;N-(4-tert-Butyl-thiazol-2-yl)-2-(4,5-dihydro-thiazol-2-ylsulfanyl)-acetamide;SMR000602440;AP-853/42939762;Row221906	315.053375	2.779780000000001	positive	mcescaf	pluskal_nencka_mce_5000_O4_id
NWWTTXCMEVQJOM-UHFFFAOYSA-N	NWWTTXCMEVQJOM	O=C(NCCC1=CCCCC1)c1cc(C(=O)NCCC2=CCCCC2)ccc1	O=C(NCCC1=CCCCC1)c1cc(C(=O)NCCC2=CCCCC2)ccc1	N~1~,N~3~-bis[2-(1-cyclohexen-1-yl)ethyl]isophthalamide	N~1~,N~3~-bis[2-(1-cyclohexen-1-yl)ethyl]isophthalamide;Oprea1_001240;Oprea1_204965;1-N,3-N-bis[2-(cyclohexen-1-yl)ethyl]benzene-1,3-dicarboxamide;STK435661;AKOS003289368;AK-968/40366931;N,N'-bis[2-(cyclohex-1-en-1-yl)ethyl]benzene-1,3-dicarboxamide;N1N3-BIS[2-(CYCLOHEX-1-EN-1-YL)ETHYL]BENZENE-13-DICARBOXAMIDE;Row157648	380.246378	4.817780000000004	both	mcescaf	pluskal_nencka_mce_5000_O4_id
ODYLZFNGQUKPJG-UHFFFAOYSA-N	ODYLZFNGQUKPJG	O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc(I)cc1	O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc(I)cc1	3-hydroxy-2-(4-iodophenyl)-3-phenyl-1-isoindolinone	3-hydroxy-2-(4-iodophenyl)-3-phenyl-1-isoindolinone;3-hydroxy-2-(4-iodophenyl)-3-phenylisoindol-1-one;Oprea1_369127;AM-781/12921011;Row163712	427.006927	3.6002600000000022	both	mcescaf	pluskal_nencka_mce_5000_O4_id
SYIZRULNQCQFAK-UHFFFAOYSA-N	SYIZRULNQCQFAK	Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl	Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl	EiM08-39917	EiM08-39917;STL421999;AKOS025257112;AO-022/43512740;N-[2-(4-chloro-1H-indol-1-yl)ethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;N-[2-(4-chloro-1H-indol-1-yl)ethyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide;Row193999	331.108754	2.665890000000001	both	mcescaf	pluskal_nencka_mce_5000_O5_id
PMOMCCJENVVISL-UHFFFAOYSA-N	PMOMCCJENVVISL	CC(C)(C)C(=O)NC(=S)NC1=CC2N=C(c3ccncc3)OC2C=C1	CC(C)(C)C(=O)NC(=S)NC1=CC2N=C(c3ccncc3)OC2C=C1	N-(2,2-dimethylpropanoyl)-N'-[2-(4-pyridinyl)-3a,7a-dihydro-1,3-benzoxazol-5-yl]thiourea	N-(2,2-dimethylpropanoyl)-N'-[2-(4-pyridinyl)-3a,7a-dihydro-1,3-benzoxazol-5-yl]thiourea;AKOS000467041;AP-970/43374451;2,2-dimethyl-N-[(2-pyridin-4-yl-3a,7a-dihydro-1,3-benzoxazol-5-yl)carbamothioyl]propanamide;Row227184	356.130697	2.03139	missing	mcescaf	pluskal_nencka_mce_5000_O5_id
RPVVOSJFIMOMQH-UHFFFAOYSA-N	RPVVOSJFIMOMQH	O=C(CSC1CCCC1)NCC1(O)CCCc2c1cco2	O=C(CSC1CCCC1)NCC1(O)CCCc2c1cco2	2-(cyclopentylsulfanyl)-N-[(4-hydroxy-4,5,6,7-tetrahydro-1-benzofuran-4-yl)methyl]acetamide	2-(cyclopentylsulfanyl)-N-[(4-hydroxy-4,5,6,7-tetrahydro-1-benzofuran-4-yl)methyl]acetamide;2415621-66-6;AKOS040699015;Row58389	309.139865	2.4860800000000003	positive	mcescaf	pluskal_nencka_mce_5000_O5_id
FLXVJMMEHYRKEO-UHFFFAOYSA-N	FLXVJMMEHYRKEO	N#CC1C(=O)Nc2c(c(N)c(C(=O)c3ccc(Br)cc3)s2)C12CCCCC2	N#CC1C(=O)Nc2c(c(N)c(C(=O)c3ccc(Br)cc3)s2)C12CCCCC2	NSC701735	NSC701735;185414-55-5;3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile;3'-amino-2'-[(4-bromophenyl)carbonyl]-6'-oxo-6',7'-dihydro-5'H-spiro[cyclohexane-1,4'-thieno[2,3-b]pyridine]-5'-carbonitrile;Oprea1_127205;Oprea1_558196;CHEMBL1983957;STK860446;AKOS000550908;AKOS022094370;NSC-701735;3-amino-2-(4-bromobenzoyl)-6-oxo-4,5,6,7-tetrahydrospiro(thieno[2,3-b]pyridine-4,1'-cyclohexane)-5-carbonitrile;NCI60_036504;AE-848/34435028;SR-01000395664;SR-01000395664-1;BRD-A39685448-001-01-8;3-amino-2-(4-bromobenzoyl)-6-oxo-spiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile;Spiro[cyclohexane-1,4'(5'H)-thieno[2,3-b]pyridine]-5'-carbonitrile, 3'-amino-2'-(4-bromobenzoyl)-6',7'-dihydro-6'-oxo-;Row109099	443.03031	3.692230000000002	both	mcescaf	pluskal_nencka_mce_5000_O5_id
WNOILOHXGRPOMC-UHFFFAOYSA-N	WNOILOHXGRPOMC	CCOc1c(OC)cc(-c2noc(N3CCC(C(=O)NCC4CCCO4)CC3)n2)cc1	CCOc1c(OC)cc(-c2noc(N3CCC(C(=O)NCC4CCCO4)CC3)n2)cc1	1-[3-(4-ETHOXY-3-METHOXYPHENYL)-1,2,4-OXADIAZOL-5-YL]-N-[(OXOLAN-2-YL)METHYL]PIPERIDINE-4-CARBOXAMIDE	1-[3-(4-ETHOXY-3-METHOXYPHENYL)-1,2,4-OXADIAZOL-5-YL]-N-[(OXOLAN-2-YL)METHYL]PIPERIDINE-4-CARBOXAMIDE;HMS3477H04;AKOS021840637	430.22162	0.9700500000000007	both	mcescaf	pluskal_nencka_mce_5000_O5_id
TZNFGVJRQISOHK-UHFFFAOYSA-N	TZNFGVJRQISOHK	COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2O	COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2O	80666-03-1	80666-03-1;6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol;EINECS 279-528-0;AE-562/12222315;SCHEMBL17919517;DTXSID301001404;1,3-Dihydro-6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)isobenzofuran-1-ol;6,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol;6,7-dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol;Row105874	415.163102	0.2016100000000008	missing	mcescaf	pluskal_nencka_mce_5000_O5_id
IKIQSJUOMCHORR-UHFFFAOYSA-N	IKIQSJUOMCHORR	CC(C)(C)c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1	CC(C)(C)c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1	4-[5-(4-tert-butylphenoxy)-1H-tetraazol-1-yl]benzamide	4-[5-(4-tert-butylphenoxy)-1H-tetraazol-1-yl]benzamide;4-[5-(4-tert-butylphenoxy)tetrazol-1-yl]benzamide;ZINC00386402;STK663881;AKOS037625685;AP-970/42784897;SR-01000286290;SR-01000286290-1;4-[5-(4-tert-butylphenoxy)-1H-tetrazol-1-yl]benzamide;Row226044	337.153875	1.6267499999999997	both	mcescaf	pluskal_nencka_mce_5000_O5_id
RVNAZPKZHBLWBX-UHFFFAOYSA-N	RVNAZPKZHBLWBX	Cc1c(-c2nnc3sc(-c4nccnc4)nn23)n2ccccc2n1	Cc1c(-c2nnc3sc(-c4nccnc4)nn23)n2ccccc2n1	STL505333	STL505333;AKOS037488180;CCG-354097;AO-365/43506448;2-methyl-3-[6-(2-pyrazinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]imidazo[1,2-a]pyridine;2-methyl-3-[6-(pyrazin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]imidazo[1,2-a]pyridine;Row202836	334.074913	1.0227499999999998	missing	mcescaf	pluskal_nencka_mce_5000_O5_id
PCFCPCBDNMQZOB-UHFFFAOYSA-N	PCFCPCBDNMQZOB	Cc1c(C(=O)n2cc(Br)cn2)c(-c2c(F)cccc2Cl)no1	Cc1c(C(=O)n2cc(Br)cn2)c(-c2c(F)cccc2Cl)no1	STK398565	STK398565;AKOS003299342;(4-bromopyrazol-1-yl)-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;(4-bromo-1H-pyrazol-1-yl)[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;4-[(4-bromo-1H-pyrazol-1-yl)carbonyl]-3-(2-chloro-6-fluorophenyl)-5-methylisoxazole;Row158469	382.947244	3.600580000000001	missing	mcescaf	pluskal_nencka_mce_5000_O6_id
AMJLPOOQDHBZPR-UHFFFAOYSA-N	AMJLPOOQDHBZPR	COc1cc2c(cc1)Sc1ccccc1OC2C1CCN(C)CC1	COc1cc2c(cc1)Sc1ccccc1OC2C1CCN(C)CC1	methyl 11-(1-methyl-4-piperidinyl)-11H-dibenzo[b,e][1,4]oxathiepin-2-yl ether	methyl 11-(1-methyl-4-piperidinyl)-11H-dibenzo[b,e][1,4]oxathiepin-2-yl ether;Oprea1_108757;AE-641/30150058;CHEMBL1625976;4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine;NCGC00187962-01;Row107207	341.14495	3.4261500000000025	positive	mcescaf	pluskal_nencka_mce_5000_O6_id
ZKNVWCKDGMFLHL-UHFFFAOYSA-N	ZKNVWCKDGMFLHL	Cc1c(Cc2nnc(SCc3cc(=O)c4cccc(C)c4[nH]3)n2C)c(=O)n2ccccc2n1	Cc1c(Cc2nnc(SCc3cc(=O)c4cccc(C)c4[nH]3)n2C)c(=O)n2ccccc2n1	8-METHYL-2-({[4-METHYL-5-({2-METHYL-4-OXO-4H-PYRIDO[1,2-A]PYRIMIDIN-3-YL}METHYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}METHYL)-1,4-DIHYDROQUINOLIN-4-ONE	8-METHYL-2-({[4-METHYL-5-({2-METHYL-4-OXO-4H-PYRIDO[1,2-A]PYRIMIDIN-3-YL}METHYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}METHYL)-1,4-DIHYDROQUINOLIN-4-ONE;HMS3465E07;AKOS001885918	458.152495	3.940030000000002	both	mcescaf	pluskal_nencka_mce_5000_O6_id
HJXIEUHAFFZILG-UHFFFAOYSA-N	HJXIEUHAFFZILG	Cc1c(Br)cc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1	Cc1c(Br)cc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1	N-{1-[(3-bromo-4-methylanilino)carbonyl]cyclohexyl}-2-pyridinecarboxamide	N-{1-[(3-bromo-4-methylanilino)carbonyl]cyclohexyl}-2-pyridinecarboxamide;MLS000699263;CHEMBL1322470;HMS2562K03;N-[1-[(3-bromo-4-methylphenyl)carbamoyl]cyclohexyl]pyridine-2-carboxamide;SMR000225066;AE-848/11597121;Row108094	415.089539	3.7338900000000033	positive	mcescaf	pluskal_nencka_mce_5000_O6_id
RYQQQRXISIWDOS-UHFFFAOYSA-N	RYQQQRXISIWDOS	COc1cc(NS(=O)(=O)c2c(OC)ccc(-c3c4nc(C)cc(C)n4nc3)c2)cc(OC)c1	COc1cc(NS(=O)(=O)c2c(OC)ccc(-c3c4nc(C)cc(C)n4nc3)c2)cc(OC)c1	N-(3,5-DIMETHOXYPHENYL)-5-{5,7-DIMETHYLPYRAZOLO[1,5-A]PYRIMIDIN-3-YL}-2-METHOXYBENZENE-1-SULFONAMIDE	N-(3,5-DIMETHOXYPHENYL)-5-{5,7-DIMETHYLPYRAZOLO[1,5-A]PYRIMIDIN-3-YL}-2-METHOXYBENZENE-1-SULFONAMIDE;HMS3555D03;AKOS002150480	468.146741	1.2602399999999996	both	mcescaf	pluskal_nencka_mce_5000_O6_id
FLKZIRMYZDJTDT-UHFFFAOYSA-N	FLKZIRMYZDJTDT	O=C(NC1CC1)c1cc(OCC2CCCN(C(=O)C3CCC3)C2)ccc1	O=C(NC1CC1)c1cc(OCC2CCCN(C(=O)C3CCC3)C2)ccc1	3-[(1-CYCLOBUTANECARBONYLPIPERIDIN-3-YL)METHOXY]-N-CYCLOPROPYLBENZAMIDE	3-[(1-CYCLOBUTANECARBONYLPIPERIDIN-3-YL)METHOXY]-N-CYCLOPROPYLBENZAMIDE;AKOS005058139	356.209993	2.4791800000000004	both	mcescaf	pluskal_nencka_mce_5000_O6_id
SMLACPIDZCZTCI-UHFFFAOYSA-N	SMLACPIDZCZTCI	CCOc1ccc(C=Nc2ccc(S(=O)(=O)Nc3noc(C)c3)cc2)cc1	CCOc1ccc(C=Nc2ccc(S(=O)(=O)Nc3noc(C)c3)cc2)cc1	4-[(4-ethoxybenzylidene)amino]-N-(5-methyl-3-isoxazolyl)benzenesulfonamide	4-[(4-ethoxybenzylidene)amino]-N-(5-methyl-3-isoxazolyl)benzenesulfonamide;Oprea1_153063;Oprea1_591353;SMLACPIDZCZTCI-DEDYPNTBSA-N;STK030650;AKOS000485476;4-[(4-ethoxyphenyl)methylideneamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;AN-329/40342377;SR-01000319323;SR-01000319323-1;4-[(4-Ethoxybenzylidene)-amino]-N-(5-methylisoxazol-3-yl)-benzenesulfamide;4-([(E)-(4-Ethoxyphenyl)methylidene]amino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide #;4-{[(E)-(4-ethoxyphenyl)methylidene]amino}-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;Row168415	385.109627	2.4920600000000004	missing	mcescaf	pluskal_nencka_mce_5000_O6_id
VYUQBFNZARWWAR-UHFFFAOYSA-N	VYUQBFNZARWWAR	O=C(O)c1c(-c2ccncc2)n(-c2cc3c(cc2)OCO3)nn1	O=C(O)c1c(-c2ccncc2)n(-c2cc3c(cc2)OCO3)nn1	1338654-01-5	1338654-01-5;1-(1,3-benzodioxol-5-yl)-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylic acid;1-(1,3-benzodioxol-5-yl)-5-pyridin-4-yltriazole-4-carboxylic acid;1-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylic acid;STL284655;AKOS021972407;BS-5598;CS-0321017;1-(1,3-benzodioxol-5-yl)-5-(4-pyridyl)-1H-1,2,3-triazole-4-carboxylic acid;1-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylicacid;1-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylic acid	310.070205	0.2066399999999997	positive	mcescaf	pluskal_nencka_mce_5000_O6_id
WCXKWMTYKOSBPQ-UHFFFAOYSA-N	WCXKWMTYKOSBPQ	CCOc1c(O)ccc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)c1	CCOc1c(O)ccc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)c1	STK620178	STK620178;STL008804;AKOS005553734;AKOS032403292;1-(4,6-dimethyl-2-pyrimidinyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one;AO-022/43455611;1-(4,6-dimethylpyrimidin-2-yl)-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one;1-(4,6-dimethylpyrimidin-2-yl)-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol;1-(4,6-dimethylpyrimidin-2-yl)-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;Row193776	455.19574	2.4302400000000004	positive	mcescaf	pluskal_nencka_mce_5000_O7_id
RFAJSNFWGQAIEA-UHFFFAOYSA-N	RFAJSNFWGQAIEA	NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1	NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1	3-[5-(4-bromophenyl)-1-(carbamothioylamino)-1H-pyrrol-2-yl]propanoic acid	3-[5-(4-bromophenyl)-1-(carbamothioylamino)-1H-pyrrol-2-yl]propanoic acid;3-[1-[(aminocarbothioyl)amino]-5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid;MLS000540061;CHEMBL1742361;HMS2311I17;STK112445;3-[5-(4-bromophenyl)-1-(carbamothioylamino)pyrrol-2-yl]propanoic acid;AKOS005399143;SMR000162045;AH-487/41733581;Row136602	366.99901	2.28717	both	mcescaf	pluskal_nencka_mce_5000_O7_id
PABXUZQWJPPXDT-UHFFFAOYSA-N	PABXUZQWJPPXDT	S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1	S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1	5-(2-bromophenyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol	5-(2-bromophenyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol;312501-80-7;3-(2-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione;MFCD13705218;5-(2-bromophenyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;CBMicro_038600;Oprea1_225114;STK133821;AKOS005403436;AKOS015998480;LS-08926;BIM-0038685.P001;CS-0366897;A918921;SR-01000521952;SR-01000521952-1	337.024831	4.495370000000002	positive	mcescaf	pluskal_nencka_mce_5000_O7_id
BMGYHDKVXDBYCJ-UHFFFAOYSA-N	BMGYHDKVXDBYCJ	O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2	O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2	N-[3-(FURAN-3-YL)-1,2-OXAZOL-5-YL]-2,3-DIHYDRO-1H-INDENE-5-SULFONAMIDE	N-[3-(FURAN-3-YL)-1,2-OXAZOL-5-YL]-2,3-DIHYDRO-1H-INDENE-5-SULFONAMIDE;HMS3560K16;AKOS021972044	330.067428	2.2460400000000007	both	mcescaf	pluskal_nencka_mce_5000_O7_id
QXINOZHIOMFXOR-UHFFFAOYSA-N	QXINOZHIOMFXOR	CCOC(=O)CSc1nc2c(-c3ccccc3C2=O)c(-c2ccc(OC)cc2)c1C#N	CCOC(=O)CSc1nc2c(-c3ccccc3C2=O)c(-c2ccc(OC)cc2)c1C#N	Oprea1_127112	Oprea1_127112;ethyl 2-[3-cyano-4-(4-methoxyphenyl)-9-oxoindeno[2,1-b]pyridin-2-yl]sulfanylacetate;ethyl {[3-cyano-4-(4-methoxyphenyl)-9-oxo-9H-indeno[2,1-b]pyridin-2-yl]sulfanyl}acetate;Row189537	430.098728	3.000890000000002	positive	mcescaf	pluskal_nencka_mce_5000_O7_id
QPIUXFOPYHVILO-UHFFFAOYSA-N	QPIUXFOPYHVILO	Cc1ccc(-c2noc(NC(=O)C(C)Oc3ccccc3Cl)c2)cc1	Cc1ccc(-c2noc(NC(=O)C(C)Oc3ccccc3Cl)c2)cc1	2-(2-chlorophenoxy)-N-[3-(4-methylphenyl)-5-isoxazolyl]propanamide	2-(2-chlorophenoxy)-N-[3-(4-methylphenyl)-5-isoxazolyl]propanamide;872868-51-4;2-(2-chlorophenoxy)-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propanamide;STK604311;AKOS002277977;AKOS016309881;NCGC00280530-01;AB01281137-01;Row192017	356.09277	3.431670000000002	both	mcescaf	pluskal_nencka_mce_5000_O7_id
LWEMFBNCOKHSGA-UHFFFAOYSA-N	LWEMFBNCOKHSGA	COc1cccc(OC)c1C(=O)Oc1cccc2ccc(C)nc12	COc1cccc(OC)c1C(=O)Oc1cccc2ccc(C)nc12	GNF-Pf-1456	GNF-Pf-1456;2-methylquinolin-8-yl 2,6-dimethoxybenzoate;(2-methylquinolin-8-yl) 2,6-dimethoxybenzoate;Oprea1_874052;CHEMBL586075;IFLab1_000731;HMS1414B05;STK049141;AKOS001428683;UPCMLD0ENAT5961848:001;2-methyl-8-quinolinyl 2,6-dimethoxybenzoate;EU-0004568;AG-690/37079240;SR-01000430565;SR-01000430565-1;Z26569252;Row131273	323.115758	1.85455	positive	mcescaf	pluskal_nencka_mce_5000_O7_id
KRHNTCKYVIEMRQ-UHFFFAOYSA-N	KRHNTCKYVIEMRQ	CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C	CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C	AKOS016379847	AKOS016379847;5-(2-isopropoxyanilino)-6-(propylsulfanyl)-1,2,4-triazin-3(2H)-one;5-(2-propan-2-yloxyanilino)-6-propylsulfanyl-2H-1,2,4-triazin-3-one;Row234636	320.130697	2.766050000000001	both	mcescaf	pluskal_nencka_mce_5000_O7_id
KZDLLEHPDGBPFS-UHFFFAOYSA-N	KZDLLEHPDGBPFS	CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1	CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1	4-(methylsulfanyl)-2-[3-(2H-1,2,3-triazol-2-yl)azetidin-1-yl]-1,3-benzothiazole	4-(methylsulfanyl)-2-[3-(2H-1,2,3-triazol-2-yl)azetidin-1-yl]-1,3-benzothiazole;2549011-21-2;AKOS040722535;Row99798	303.061237	1.7539599999999995	positive	mcescaf	pluskal_nencka_mce_5000_O8_id
ILUUXDBEILOSQR-UHFFFAOYSA-N	ILUUXDBEILOSQR	CCc1cc(=O)oc2c1ccc1c2CN(C2CC(C)(C)NC(C)(C)C2)CO1	CCc1cc(=O)oc2c1ccc1c2CN(C2CC(C)(C)NC(C)(C)C2)CO1	4-ethyl-9-(2,2,6,6-tetramethyl-4-piperidinyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one	4-ethyl-9-(2,2,6,6-tetramethyl-4-piperidinyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one;4-ethyl-9-(2,2,6,6-tetramethylpiperidin-4-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;903199-07-5;STK615328;AKOS005549851;AO-022/43453182;4-ethyl-9-(2,2,6,6-tetramethylpiperidin-4-yl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one;4-ethyl-9-(2,2,6,6-tetramethylpiperidin-4-yl)-9,10-dihydrochromeno[8,7-e][1,3]oxazin-2(8H)-one;Row192824	370.225643	3.716140000000002	missing	mcescaf	pluskal_nencka_mce_5000_O8_id
POHYPXYTMPJNRB-UHFFFAOYSA-N	POHYPXYTMPJNRB	FC(F)(F)c1ccccc1CN1CCN(c2nsnc2)CC1	FC(F)(F)c1ccccc1CN1CCN(c2nsnc2)CC1	1-(1,2,5-thiadiazol-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine	1-(1,2,5-thiadiazol-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine;2548983-57-7;AKOS040722581;F6745-0546;Row96277	328.096952	2.38907	positive	mcescaf	pluskal_nencka_mce_5000_O8_id
CMTZJQGPDXJDSP-UHFFFAOYSA-N	CMTZJQGPDXJDSP	CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O	CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O	N-(4-CHLORO-2-FLUOROPHENYL)-2-(2-METHYLPROPYL)-1-OXO-1H,2H,3H,4H-PYRROLO[1,2-A]PYRAZINE-7-SULFONAMIDE	N-(4-CHLORO-2-FLUOROPHENYL)-2-(2-METHYLPROPYL)-1-OXO-1H,2H,3H,4H-PYRROLO[1,2-A]PYRAZINE-7-SULFONAMIDE;AKOS021746030	399.081968	2.649870000000001	both	mcescaf	pluskal_nencka_mce_5000_O8_id
OHQIYRVZBHBOAQ-UHFFFAOYSA-N	OHQIYRVZBHBOAQ	O=C1CN(C2CN(c3nc4c(cc(Cl)cc4)o3)C2)CCN1	O=C1CN(C2CN(c3nc4c(cc(Cl)cc4)o3)C2)CCN1	4-[1-(6-chloro-1,3-benzoxazol-2-yl)azetidin-3-yl]piperazin-2-one	4-[1-(6-chloro-1,3-benzoxazol-2-yl)azetidin-3-yl]piperazin-2-one;2548992-66-9;AKOS040722510;F6744-7849;Row94418	306.088353	0.2925700000000003	positive	mcescaf	pluskal_nencka_mce_5000_O8_id
HLVNITAIGASJBA-UHFFFAOYSA-N	HLVNITAIGASJBA	Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1	Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1	N,N'-1,2,5-oxadiazole-3,4-diylbis[2-(3,5-dimethylphenoxy)acetamide]	N,N'-1,2,5-oxadiazole-3,4-diylbis[2-(3,5-dimethylphenoxy)acetamide];MLS000097168;SMR000076726;2-(3,5-dimethylphenoxy)-N-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,2,5-oxadiazol-3-yl]acetamide;CHEMBL1487908;BDBM34420;cid_2207604;HMS2406O24;STL062761;AKOS000496552;AN-329/42138484;SR-01000276870;SR-01000276870-1;2-(3,5-dimethylphenoxy)-N-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]furazan-3-yl]acetamide;2-(3,5-dimethylphenoxy)-N-(4-{[(3,5-dimethylphenoxy)acetyl]amino}-1,2,5-oxadiazol-3-yl)acetamide;2-(3,5-dimethylphenoxy)-N-[4-[[2-(3,5-dimethylphenoxy)-1-oxoethyl]amino]-1,2,5-oxadiazol-3-yl]acetamide;2-(3,5-dimethylphenoxy)-N-[4-[2-(3,5-dimethylphenoxy)ethanoylamino]-1,2,5-oxadiazol-3-yl]ethanamide;Row171271	424.17467	1.4334000000000005	both	mcescaf	pluskal_nencka_mce_5000_O8_id
PKQUPQSGCMGFFT-UHFFFAOYSA-N	PKQUPQSGCMGFFT	Brc1cc2cnc(NCC3CCCO3)nc2cc1	Brc1cc2cnc(NCC3CCCO3)nc2cc1	6-bromo-N-[(oxolan-2-yl)methyl]quinazolin-2-amine	6-bromo-N-[(oxolan-2-yl)methyl]quinazolin-2-amine;2640960-23-0;AKOS040724820;F6754-8294;Row95890	307.032024	2.17417	missing	mcescaf	pluskal_nencka_mce_5000_O8_id
CRTVRUIABFWDGO-UHFFFAOYSA-N	CRTVRUIABFWDGO	CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1	CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1	1251627-01-6	1251627-01-6;(1-{4-[3-(tert-butyl)-1,2,4-oxadiazol-5-yl]-2-pyridyl}-5-methyl-1H-pyrazol-4-yl)(4-propylpiperazino)methanone;[1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-5-methylpyrazol-4-yl]-(4-propylpiperazin-1-yl)methanone;AKOS021876776;VU0625963-1;F3407-0217;(1-(4-(3-(tert-butyl)-1,2,4-oxadiazol-5-yl)pyridin-2-yl)-5-methyl-1H-pyrazol-4-yl)(4-propylpiperazin-1-yl)methanone;1-{1-[4-(3-TERT-BUTYL-1,2,4-OXADIAZOL-5-YL)PYRIDIN-2-YL]-5-METHYL-1H-PYRAZOLE-4-CARBONYL}-4-PROPYLPIPERAZINE	437.253923	2.35686	positive	mcescaf	pluskal_nencka_mce_5000_O8_id
VOBWGLLSVCQQNQ-UHFFFAOYSA-N	VOBWGLLSVCQQNQ	CCCSc1ncc(Cl)c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)n1	CCCSc1ncc(Cl)c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)n1	5-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(propylsulfanyl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide	5-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(propylsulfanyl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide;880794-19-4;STK910095;AKOS001514767;AKOS016306583;CCG-144331;Z1213671204;5-chloro-N-(1,1-dioxidotetrahydro-3-thienyl)-2-(propylsulfanyl)-N-(2-thienylmethyl)-4-pyrimidinecarboxamide;5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide;5-CHLORO-N-(11-DIOXO-1LAMBDA6-THIOLAN-3-YL)-2-(PROPYLSULFANYL)-N-[(THIOPHEN-2-YL)METHYL]PYRIMIDINE-4-CARBOXAMIDE;Row113792	445.035532	3.305670000000002	both	mcescaf	pluskal_nencka_mce_5000_O9_id
QAXJLMFCGGLIBO-UHFFFAOYSA-N	QAXJLMFCGGLIBO	Cc1c(NC(=O)CC2SC(=Nc3ccccc3)N(CC3CCCO3)C2=O)c(C)ccc1	Cc1c(NC(=O)CC2SC(=Nc3ccccc3)N(CC3CCCO3)C2=O)c(C)ccc1	N-(2,6-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetamide	N-(2,6-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetamide;N-(2,6-dimethylphenyl)-2-[4-oxo-2-(phenylimino)-3-(tetrahydro-2-furanylmethyl)-1,3-thiazolidin-5-yl]acetamide;Row128644	437.177313	3.5721000000000025	negative	mcescaf	pluskal_nencka_mce_5000_O9_id
BLVJEXZXEYKDSX-UHFFFAOYSA-N	BLVJEXZXEYKDSX	O=C1c2ccccc2CCC1C1(O)C(=O)Nc2c1cc(Cl)cc2	O=C1c2ccccc2CCC1C1(O)C(=O)Nc2c1cc(Cl)cc2	5-chloro-3-hydroxy-3-(1-oxo-1,2,3,4-tetrahydro-2-naphthalenyl)-1,3-dihydro-2H-indol-2-one	5-chloro-3-hydroxy-3-(1-oxo-1,2,3,4-tetrahydro-2-naphthalenyl)-1,3-dihydro-2H-indol-2-one;AKOS015954103;5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-1H-indol-2-one;AK-778/43464883;SR-01000305488;SR-01000305488-1;Row144030	327.066221	2.38026	negative	mcescaf	pluskal_nencka_mce_5000_O9_id
MMNQQWGFNJVSRE-UHFFFAOYSA-N	MMNQQWGFNJVSRE	CCCn1c(CCc2cc(NS(=O)(=O)c3cn(CC)nc3)ccc2)nc2ccccc21	CCCn1c(CCc2cc(NS(=O)(=O)c3cn(CC)nc3)ccc2)nc2ccccc21	1-ETHYL-N-{3-[2-(1-PROPYL-1H-1,3-BENZODIAZOL-2-YL)ETHYL]PHENYL}-1H-PYRAZOLE-4-SULFONAMIDE	1-ETHYL-N-{3-[2-(1-PROPYL-1H-1,3-BENZODIAZOL-2-YL)ETHYL]PHENYL}-1H-PYRAZOLE-4-SULFONAMIDE;HMS3539D18;AKOS005030066	437.188546	3.222240000000002	both	mcescaf	pluskal_nencka_mce_5000_O9_id
BUAMUNOZIHWHOF-YBFXNURJSA-N	BUAMUNOZIHWHOF	Cn1cc(C=NNC(=O)C(O)c2ccccc2)c2ccccc21	Cn1cc(/C=N/NC(=O)C(O)c2ccccc2)c2ccccc21	2-hydroxy-N'-[(1-methyl-1H-indol-3-yl)methylene]-2-phenylacetohydrazide	2-hydroxy-N'-[(1-methyl-1H-indol-3-yl)methylene]-2-phenylacetohydrazide;328910-22-1;2-hydroxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-phenylacetamide;HMS1582A16;STK324722;AKOS003953164;AG-205/33131008;SR-01000211311;SR-01000211311-1;2-hydroxy-N'-[(E)-(1-methyl-1H-indol-3-yl)methylidene]-2-phenylacetohydrazide;Row116753	307.132077	1.82416	both	mcescaf	pluskal_nencka_mce_5000_O9_id
FDYQBZGGEKSXPH-UHFFFAOYSA-N	FDYQBZGGEKSXPH	COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1	COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1	4-CHLORO-3-[5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL]-N-[(PYRIDIN-3-YL)METHYL]BENZENE-1-SULFONAMIDE	4-CHLORO-3-[5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL]-N-[(PYRIDIN-3-YL)METHYL]BENZENE-1-SULFONAMIDE;AKOS021845142	456.065904	2.5539300000000003	both	mcescaf	pluskal_nencka_mce_5000_O9_id
UEAZFFXAZPUZAG-UHFFFAOYSA-N	UEAZFFXAZPUZAG	COc1cc2c(cc1)-c1c(ssc1=S)C(C)(C)N2C(C)=O	COc1cc2c(cc1)-c1c(ssc1=S)C(C)(C)N2C(C)=O	5-Acetyl-7-methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione	5-Acetyl-7-methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione;1-(7-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone;299949-88-5;1-(7-methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)ethanone;UEAZFFXAZPUZAG-UHFFFAOYSA-N;Oprea1_118952;Oprea1_482928;STK395063;AKOS000645743;AB00075947-01;AG-690/33251031;SR-01000449770;SR-01000449770-1;1H-1,2-Dithiolo[3,4-c]quinoline, 5-acetyl-7-methoxy-4,4-dimethyl-1-thioxo-;5-Acetyl-7-methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione #;1-{7-METHOXY-4,4-DIMETHYL-1-SULFANYLIDENE-1H,4H,5H-[1,2]DITHIOLO[3,4-C]QUINOLIN-5-YL}ETHAN-1-ONE;Row129747	337.026492	3.538540000000003	positive	mcescaf	pluskal_nencka_mce_5000_O9_id
WVCZHBNRLMBJSK-UHFFFAOYSA-N	WVCZHBNRLMBJSK	Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C	Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C	N-[3-(dimethylamino)propyl]-4-(1,1-dioxido-1,2-thiazinan-2-yl)-2,6-dimethylbenzenesulfonamide	N-[3-(dimethylamino)propyl]-4-(1,1-dioxido-1,2-thiazinan-2-yl)-2,6-dimethylbenzenesulfonamide;919966-04-4;N-[3-(dimethylamino)propyl]-4-(1,1-dioxothiazinan-2-yl)-2,6-dimethylbenzenesulfonamide;STK636416;AKOS003065088;Row235105	403.159948	0.8654000000000015	positive	mcescaf	pluskal_nencka_mce_5000_O9_id
YWPQBKYMCDIHPR-UHFFFAOYSA-N	YWPQBKYMCDIHPR	CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1	CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1	1251671-59-6	1251671-59-6;2-(3-cyclopropyl-5-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl)-N-(2-ethoxyphenyl)acetamide;2-[3-CYCLOPROPYL-5-(PYRROLIDINE-1-CARBONYL)-1H-PYRAZOL-1-YL]-N-(2-ETHOXYPHENYL)ACETAMIDE;AKOS021799338;VU0625979-1;SR-01000919634;SR-01000919634-1;F3407-0240;2-[3-cyclopropyl-5-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-N-(2-ethoxyphenyl)acetamide;2-[3-cyclopropyl-5-(1-pyrrolidinylcarbonyl)-1H-pyrazol-1-yl]-N~1~-(2-ethoxyphenyl)acetamide	382.200491	2.08146	positive	mcescaf	pluskal_nencka_mce_5000_O10_id
QNKZNCBEUNCRNR-UHFFFAOYSA-N	QNKZNCBEUNCRNR	O=C(NCCCn1ccnc1)c1c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2nc1	O=C(NCCCn1ccnc1)c1c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2nc1	5-(4-bromophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide	5-(4-bromophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;QNKZNCBEUNCRNR-UHFFFAOYSA-N;CBMicro_000479;SCHEMBL22680526;SMSF0008457;STL390421;AKOS003278121;CB01690;WAY-324590;5-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;BIM-0000553.P001;5-(4-BROMOPHENYL)-N~3~-[3-(1H-IMIDAZOL-1-YL)PROPYL]-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE;N-(3-(1H-Imidazol-1-yl)propyl)-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;Row150466	492.052106	3.4905500000000025	both	mcescaf	pluskal_nencka_mce_5000_O10_id
VVVKKSDLJZJDFS-UHFFFAOYSA-N	VVVKKSDLJZJDFS	Cc1cc2c(cc1)N(C)C1(CCN(C(=O)c3cc4c(cc3)OCO4)CC1)NC2=O	Cc1cc2c(cc1)N(C)C1(CCN(C(=O)c3cc4c(cc3)OCO4)CC1)NC2=O	1251606-75-3	1251606-75-3;1-(2H-1,3-benzodioxole-5-carbonyl)-1',6'-dimethyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinazoline]-4'-one;CHEMBL4935496;AKOS021821977;VU0625424-1;BRD-K12350165-001-01-9;F3406-9184;1'-(1,3-benzodioxole-5-carbonyl)-1,6-dimethylspiro[3H-quinazoline-2,4'-piperidine]-4-one;1-(1,3-benzodioxol-5-ylcarbonyl)-1',6'-dimethyl-1'{H}-spiro[piperidine-4,2'-quinazolin]-4'(3'{H})-one;1-(2H-1,3-BENZODIOXOLE-5-CARBONYL)-1',6'-DIMETHYL-3',4'-DIHYDRO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-ONE;1-(benzo[d][1,3]dioxole-5-carbonyl)-1',6'-dimethyl-1'H-spiro[piperidine-4,2'-quinazolin]-4'(3'H)-one	393.168856	1.0662600000000002	both	mcescaf	pluskal_nencka_mce_5000_O10_id
KGKIDOJJZINCKQ-UHFFFAOYSA-N	KGKIDOJJZINCKQ	COCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C	COCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C	STL371867	STL371867;AKOS000405350;AKOS025247666;1-({[4-(2-methoxyethyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-2-methylpiperidine;2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone;2-{[4-(2-methoxyethyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methylpiperidin-1-yl)ethanone;Row137926	402.208947	2.9853700000000014	positive	mcescaf	pluskal_nencka_mce_5000_O10_id
VDZAINKALCMTDU-UHFFFAOYSA-N	VDZAINKALCMTDU	COc1c(-c2ccnc3nc(-c4ccco4)nn23)ccc(F)c1	COc1c(-c2ccnc3nc(-c4ccco4)nn23)ccc(F)c1	5-fluoro-2-[2-(2-furyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl methyl ether	5-fluoro-2-[2-(2-furyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl methyl ether;7-(4-fluoro-2-methoxyphenyl)-2-(furan-2-yl)[1,2,4]triazolo[1,5-a]pyrimidine;CHEMBL4937470;EiM08-39642;STL492377;AKOS032423753;AO-022/43513233;7-(4-fluoro-2-methoxyphenyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;Row194255	310.086604	1.7623399999999996	positive	mcescaf	pluskal_nencka_mce_5000_O10_id
YKVVCRWNXIOEOB-UHFFFAOYSA-N	YKVVCRWNXIOEOB	CCCCc1c(OC(C)C)cc2c(c1OC)C(=O)C21OCCO1	CCCCc1c(OC(C)C)cc2c(c1OC)C(=O)C21OCCO1	AN-967/15488308	AN-967/15488308;4-butyl-5-isopropoxy-3-methoxyspiro(benzocyclobutane-1,2'-[1,3]dioxolane)-2-one;Row190197	320.162374	2.13195	missing	mcescaf	pluskal_nencka_mce_5000_O10_id
JVSKJXWONORXLS-UHFFFAOYSA-N	JVSKJXWONORXLS	Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12	Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12	N-[(3,5-DIFLUOROPHENYL)METHYL]-8-METHYLIMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE	N-[(3,5-DIFLUOROPHENYL)METHYL]-8-METHYLIMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE;AKOS024444929	301.102668	2.4725800000000007	positive	mcescaf	pluskal_nencka_mce_5000_O10_id
XWXUWFQDVHJOKH-UHFFFAOYSA-N	XWXUWFQDVHJOKH	Cc1cc(C)cc(Oc2nccn3c(=O)n(CC(=O)NC(C)(C)C)nc23)c1	Cc1cc(C)cc(Oc2nccn3c(=O)n(CC(=O)NC(C)(C)C)nc23)c1	N-TERT-BUTYL-2-[8-(3,5-DIMETHYLPHENOXY)-3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-2-YL]ACETAMIDE	N-TERT-BUTYL-2-[8-(3,5-DIMETHYLPHENOXY)-3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-2-YL]ACETAMIDE;AKOS021736836	369.18009	1.86628	both	mcescaf	pluskal_nencka_mce_5000_O10_id
GOTGFNMZIUHJAR-UHFFFAOYSA-N	GOTGFNMZIUHJAR	COC(=O)c1ccccc1C(=O)N1CCC(n2cc(C3CC3)nn2)C1	COC(=O)c1ccccc1C(=O)N1CCC(n2cc(C3CC3)nn2)C1	2034302-89-9	2034302-89-9;methyl 2-(3-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)pyrrolidine-1-carbonyl)benzoate;methyl 2-[3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carbonyl]benzoate;methyl 2-[3-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)pyrrolidine-1-carbonyl]benzoate;AKOS026696869;F6555-0753;Row76800	340.153541	1.86517	positive	mcescaf	pluskal_nencka_mce_5000_O11_id
ARYOWHQNZGHTHQ-UHFFFAOYSA-N	ARYOWHQNZGHTHQ	NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1	NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1	1-[4-AMINO-3-(PYRIDIN-2-YL)-1,2-THIAZOLE-5-CARBONYL]PIPERIDINE-4-CARBOXAMIDE	1-[4-AMINO-3-(PYRIDIN-2-YL)-1,2-THIAZOLE-5-CARBONYL]PIPERIDINE-4-CARBOXAMIDE;AKOS021946019	331.110296	0.3094600000000003	both	mcescaf	pluskal_nencka_mce_5000_O11_id
YTQBPGYOOMNTTQ-UHFFFAOYSA-N	YTQBPGYOOMNTTQ	CCn1ccc2c(c(C(=O)NCc3ccccc3Br)c(C)o2)c1=O	CCn1ccc2c(c(C(=O)NCc3ccccc3Br)c(C)o2)c1=O	N-[(2-BROMOPHENYL)METHYL]-5-ETHYL-2-METHYL-4-OXO-4H,5H-FURO[3,2-C]PYRIDINE-3-CARBOXAMIDE	N-[(2-BROMOPHENYL)METHYL]-5-ETHYL-2-METHYL-4-OXO-4H,5H-FURO[3,2-C]PYRIDINE-3-CARBOXAMIDE;AKOS021949197	388.042255	3.922660000000003	positive	mcescaf	pluskal_nencka_mce_5000_O11_id
OHGJJHGCYLOBMP-UHFFFAOYSA-N	OHGJJHGCYLOBMP	Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1	Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1	N-(3-cyanophenyl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrole-2-carboxamide	N-(3-cyanophenyl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrole-2-carboxamide;AKOS021882197	307.106925	1.75235	negative	mcescaf	pluskal_nencka_mce_5000_O11_id
PRRUYJQNHMIVIY-UHFFFAOYSA-N	PRRUYJQNHMIVIY	CNC(=O)Cn1c(CO)cnc1SCc1ccccc1C	CNC(=O)Cn1c(CO)cnc1SCc1ccccc1C	923694-79-5	923694-79-5;2-(5-(hydroxymethyl)-2-((2-methylbenzyl)thio)-1H-imidazol-1-yl)-N-methylacetamide;2-[5-(hydroxymethyl)-2-{[(2-methylphenyl)methyl]sulfanyl}-1H-imidazol-1-yl]-N-methylacetamide;AKOS004975734;F2258-0050;2-[5-(hydroxymethyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-1-yl]-N-methylacetamide;Row82572	305.119798	1.4499799999999998	both	mcescaf	pluskal_nencka_mce_5000_O11_id
MSRFHWFITNYMTJ-UHFFFAOYSA-N	MSRFHWFITNYMTJ	O=C(c1c2OCCOc2nc(C2CCCC2)n1)N1CCCC1	O=C(c1c2OCCOc2nc(C2CCCC2)n1)N1CCCC1	1-{2-CYCLOPENTYL-6H,7H-[1,4]DIOXINO[2,3-D]PYRIMIDINE-4-CARBONYL}PYRROLIDINE	1-{2-CYCLOPENTYL-6H,7H-[1,4]DIOXINO[2,3-D]PYRIMIDINE-4-CARBONYL}PYRROLIDINE;CHEMBL4993733;AKOS021979736	303.158292	1.1071599999999997	positive	mcescaf	pluskal_nencka_mce_5000_O11_id
ZNHNLDGNTPXBIL-UHFFFAOYSA-N	ZNHNLDGNTPXBIL	Fc1ccc(COc2cccc3ccc(N4CCOCC4)nc23)cc1	Fc1ccc(COc2cccc3ccc(N4CCOCC4)nc23)cc1	941954-55-8	941954-55-8;4-(8-((4-fluorobenzyl)oxy)quinolin-2-yl)morpholine;8-[(4-fluorophenyl)methoxy]-2-(morpholin-4-yl)quinoline;AKOS024631876;CCG-311956;4-[8-[(4-fluorophenyl)methoxy]quinolin-2-yl]morpholine;F2255-1124;Row94835	338.143056	2.46335	positive	mcescaf	pluskal_nencka_mce_5000_O11_id
OEXRZKHGVIVSEM-UHFFFAOYSA-N	OEXRZKHGVIVSEM	Cc1nn(CC(C)NC(=O)c2nn3c(c2)c(=O)n(CC(C)C)c2ccccc23)cc1	Cc1nn(CC(C)NC(=O)c2nn3c(c2)c(=O)n(CC(C)C)c2ccccc23)cc1	AKOS024453528	"AKOS024453528;""""""5-isobutyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-oxo-4,5-dihydropyrazolo[1,5-a]quinoxaline-2-carboxamide"""""";N-[1-(3-methyl-1H-pyrazol-1-yl)propan-2-yl]-5-(2-methylpropyl)-4-oxo-4H,5H-pyrazolo[1,5-a]quinoxaline-2-carboxamide"	406.211724	2.77646	positive	mcescaf	pluskal_nencka_mce_5000_O11_id
OQALNFIXMKWGJQ-UHFFFAOYSA-N	OQALNFIXMKWGJQ	Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1	Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1	921828-64-0	921828-64-0;AKOS005186075;F2259-0292;Z939944326;3-(4-bromophenyl)-9-(4-fluorobenzyl)-5-methyl-5H-[1,2,4]triazolo[4,3-e]purine-6,8(7H,9H)-dione;8-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione;Row91992	468.034564	3.4103200000000014	both	mcescaf	pluskal_nencka_mce_5000_O12_id
BXTVVPZMFVUVLC-UHFFFAOYSA-N	BXTVVPZMFVUVLC	CCCc1c(C(=O)OCC)cnc2nc(-c3ccccc3)nn12	CCCc1c(C(=O)OCC)cnc2nc(-c3ccccc3)nn12	ethyl 2-phenyl-7-propyl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate	ethyl 2-phenyl-7-propyl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate;907971-95-3;ethyl 2-phenyl-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate;STK263556;AKOS002315366	310.142976	2.21685	positive	mcescaf	pluskal_nencka_mce_5000_O12_id
PBMQTGVBSHLVPP-UFFVCSGVSA-N	PBMQTGVBSHLVPP	Nc1nnc(CC(=O)NN=Cc2ccccc2OCc2ccccc2F)s1	Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1	2-(5-amino-1,3,4-thiadiazol-2-yl)-N'-[(E)-{2-[(2-fluorobenzyl)oxy]phenyl}methylidene]acetohydrazide	2-(5-amino-1,3,4-thiadiazol-2-yl)-N'-[(E)-{2-[(2-fluorobenzyl)oxy]phenyl}methylidene]acetohydrazide;MLS000768912;CHEMBL3207458;STK015837;AKOS005377715;2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide;SMR000433658;AM-900/15050046;2-(5-amino-1,3,4-thiadiazol-2-yl)-N'-{2-[(2-fluorobenzyl)oxy]benzylidene}acetohydrazide;(5-Amino-[1,3,4]thiadiazol-2-yl)-acetic acid  [1-[2-(2-fluoro-benzyloxy)-phenyl]-meth-(E)-ylidene]-hydrazide;Row165445	385.100874	1.5240500000000008	both	mcescaf	pluskal_nencka_mce_5000_O12_id
OQUXNYAJNVPOOX-UHFFFAOYSA-N	OQUXNYAJNVPOOX	NC(=O)C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1	NC(=O)C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1	1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)piperidine-4-carboxamide	1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)piperidine-4-carboxamide;895358-30-2;STK250676;AKOS002306380;AKOS016320052	315.158292	0.4566899999999998	positive	mcescaf	pluskal_nencka_mce_5000_O12_id
XIHVIJFLXKELND-UHFFFAOYSA-N	XIHVIJFLXKELND	CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1	CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1	N-[4-(5-{1-[2-(4-ACETAMIDOPHENYL)ACETYL]PIPERIDIN-3-YL}-1,2,4-OXADIAZOL-3-YL)PHENYL]ACETAMIDE	N-[4-(5-{1-[2-(4-ACETAMIDOPHENYL)ACETYL]PIPERIDIN-3-YL}-1,2,4-OXADIAZOL-3-YL)PHENYL]ACETAMIDE;HMS3552M21;AKOS005045117	461.206304	2.35144	both	mcescaf	pluskal_nencka_mce_5000_O12_id
WUWPXFHUKVCFOX-UHFFFAOYSA-N	WUWPXFHUKVCFOX	O=C1CC(c2cc(Cl)ccc2)Cc2c1cnn2-c1nc2ccccc2[nH]1	O=C1CC(c2cc(Cl)ccc2)Cc2c1cnn2-c1nc2ccccc2[nH]1	1-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one	1-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one;1015586-49-8;STK399202;AKOS003064479;AKOS016268192;NCGC00278431-01;AB01270265-02;1-(1H-1,3-benzodiazol-2-yl)-6-(3-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-one	362.093439	3.532140000000001	both	mcescaf	pluskal_nencka_mce_5000_O12_id
FOGWQMAGQSPKAK-UHFFFAOYSA-N	FOGWQMAGQSPKAK	O=C(CCC1CCCCC1)N1CCN(C(=O)CCC2CCCCC2)CC1	O=C(CCC1CCCCC1)N1CCN(C(=O)CCC2CCCCC2)CC1	1,4-bis(3-cyclohexylpropanoyl)piperazine	1,4-bis(3-cyclohexylpropanoyl)piperazine;Oprea1_019523;3-cyclohexyl-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propan-1-one;STK439345;AKOS001043741;UPCMLD0ENAT0503-2649:001;AK-968/41925568;Z56783863;1,1'-piperazine-1,4-diylbis(3-cyclohexylpropan-1-one);Row162941	362.293328	4.378200000000004	missing	mcescaf	pluskal_nencka_mce_5000_O12_id
NDMWRVJGOOVCTJ-UHFFFAOYSA-N	NDMWRVJGOOVCTJ	CCCCN(C)C(=O)Cn1c(CN(C)C(=O)c2ccco2)nc2ccccc21	CCCCN(C)C(=O)Cn1c(CN(C)C(=O)c2ccco2)nc2ccccc21	AKOS000272484	AKOS000272484;Z246071894;N-[(1-{[BUTYL(METHYL)CARBAMOYL]METHYL}-1H-1,3-BENZODIAZOL-2-YL)METHYL]-N-METHYLFURAN-2-CARBOXAMIDE	382.200491	2.622160000000001	positive	mcescaf	pluskal_nencka_mce_5000_O12_id
SXHXOLVMOOUHSO-UHFFFAOYSA-N	SXHXOLVMOOUHSO	COCCOc1nccc(C(=O)NCc2nnnn2-c2ccc(C)cc2)c1	COCCOc1nccc(C(=O)NCc2nnnn2-c2ccc(C)cc2)c1	2034620-93-2	2034620-93-2;2-(2-methoxyethoxy)-N-((1-(p-tolyl)-1H-tetrazol-5-yl)methyl)isonicotinamide;2-(2-methoxyethoxy)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]pyridine-4-carboxamide;2-(2-methoxyethoxy)-N-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}pyridine-4-carboxamide;AKOS026689748;F6475-2989;Row76158	368.159689	0.5043700000000004	both	mcescaf	pluskal_nencka_mce_5000_O13_id
GLTFWPUESNRWSF-UHFFFAOYSA-N	GLTFWPUESNRWSF	CCCn1nnc(NC(=O)c2c3cccc(Br)c3ccc2)n1	CCCn1nnc(NC(=O)c2c3cccc(Br)c3ccc2)n1	5-bromo-N-(2-propyl-2H-tetraazol-5-yl)-1-naphthamide	5-bromo-N-(2-propyl-2H-tetraazol-5-yl)-1-naphthamide;5-bromo-N-(2-propyltetrazol-5-yl)naphthalene-1-carboxamide;573932-96-4;STK046336;AKOS000453107;AP-970/41973059;Z56906763;5-bromo-N-(2-propyl-2H-tetrazol-5-yl)-1-naphthamide;5-bromo-N-(2-propyl-2H-tetrazol-5-yl)naphthalene-1-carboxamide;Row225108	359.038172	2.38736	positive	mcescaf	pluskal_nencka_mce_5000_O13_id
UMQLSZAVFYFBNR-UHFFFAOYSA-N	UMQLSZAVFYFBNR	O=C(NCCc1ccncc1)c1cc(Cl)c(OC2CCOC2)nc1	O=C(NCCc1ccncc1)c1cc(Cl)c(OC2CCOC2)nc1	1904236-86-7	1904236-86-7;5-chloro-6-(oxolan-3-yloxy)-N-[2-(pyridin-4-yl)ethyl]pyridine-3-carboxamide;5-chloro-N-(2-(pyridin-4-yl)ethyl)-6-((tetrahydrofuran-3-yl)oxy)nicotinamide;AKOS025346908;F6475-1858;5-chloro-6-(oxolan-3-yloxy)-N-(2-pyridin-4-ylethyl)pyridine-3-carboxamide;Row62978	347.103669	1.69837	both	mcescaf	pluskal_nencka_mce_5000_O13_id
UBVHITAVWXTSJQ-UHFFFAOYSA-N	UBVHITAVWXTSJQ	CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1	CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1	618403-06-8	618403-06-8;1-[3-(1,1-dioxothiolan-3-yl)-2,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]ethanone;MLS000043724;ChemDiv3_007329;CHEMBL1338913;HMS1493N03;HMS2276N09;CCG-25763;STL487538;AKOS000809004;AKOS016074579;IDI1_025239;NCGC00066894-02;NCGC00177738-01;1-(3-(1,1-dioxidotetrahydrothiophen-3-yl)-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-1(2H)-yl)ethanone;SMR000020736;SR-01000116033;SR-01000116033-1;BRD-A04394384-001-01-4;F1396-0081;1-(3-(1,1-dioxidotetrahydrothiophen-3-yl)-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-1(2H)-yl)ethan-1-one;1-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]ethanone;1-acetyl-3-(1,1-dioxidotetrahydrothien-3-yl)-1,2,3,4,5,6,7,8-octahydro[1]benzothieno[2,3-d]pyrimidine;Row112798	354.107185	1.39526	positive	mcescaf	pluskal_nencka_mce_5000_O13_id
KXZJLMRJBWSJAB-UHFFFAOYSA-N	KXZJLMRJBWSJAB	CC1(C)C(=O)NCCN1C(=O)C1CCCCN1S(=O)(=O)c1cccs1	CC1(C)C(=O)NCCN1C(=O)C1CCCCN1S(=O)(=O)c1cccs1	1048679-85-1	1048679-85-1;3,3-dimethyl-4-(1-(thiophen-2-ylsulfonyl)piperidine-2-carbonyl)piperazin-2-one;3,3-dimethyl-4-[1-(thiophene-2-sulfonyl)piperidine-2-carbonyl]piperazin-2-one;AKOS024651378;SR-01000913119;SR-01000913119-1;F2487-0172;3,3-dimethyl-4-(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)piperazin-2-one;Row83499	385.112998	0.92029	positive	mcescaf	pluskal_nencka_mce_5000_O13_id
BUQNIPORAYYNIA-UHFFFAOYSA-N	BUQNIPORAYYNIA	COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1	COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1	1-[4-(4-Bromo-phenyl)-imidazol-1-yl]-3-(4-methoxy-phenoxy)-propan-2-ol	1-[4-(4-Bromo-phenyl)-imidazol-1-yl]-3-(4-methoxy-phenoxy)-propan-2-ol;SMR000121526;MLS000529051;MLS002537856;CHEMBL1409882;HMS2329F23;1-[4-(4-bromophenyl)imidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;AKOS000648996;SR-01000323701;SR-01000323701-1;BRD-A43426970-001-07-4;Row221176	402.057905	2.4562600000000003	both	mcescaf	pluskal_nencka_mce_5000_O13_id
DRIWADPDOJTMAM-UHFFFAOYSA-N	DRIWADPDOJTMAM	COC(CCSC)CNS(=O)(=O)c1c(C)n(C)nc1C	COC(CCSC)CNS(=O)(=O)c1c(C)n(C)nc1C	2320417-33-0	2320417-33-0;N-[2-methoxy-4-(methylsulfanyl)butyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide;AKOS040700917;N-(2-Methoxy-4-methylsulfanylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide;Row61770	321.118084	0.86591	positive	mcescaf	pluskal_nencka_mce_5000_O13_id
LTMKCZPOLUMYKD-UHFFFAOYSA-N	LTMKCZPOLUMYKD	CCCc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1	CCCc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1	isopropyl 2-amino-4-(4-propylphenyl)thiophene-3-carboxylate	isopropyl 2-amino-4-(4-propylphenyl)thiophene-3-carboxylate;351157-82-9;propan-2-yl 2-amino-4-(4-propylphenyl)thiophene-3-carboxylate;Oprea1_469830;BBL016602;MFCD01923263;STK424702;AKOS003271470;VS-05402;isopropyl2-amino-4-(4-propylphenyl)thiophene-3-carboxylate;Row154404	303.1293	3.6449500000000015	missing	mcescaf	pluskal_nencka_mce_5000_O13_id
VVJPOACEMCMVTI-UHFFFAOYSA-N	VVJPOACEMCMVTI	O=C(COc1ccccc1F)NCCc1ccc(-c2cocc2)s1	O=C(COc1ccccc1F)NCCc1ccc(-c2cocc2)s1	2034497-37-3	2034497-37-3;2-(2-fluorophenoxy)-N-(2-(5-(furan-3-yl)thiophen-2-yl)ethyl)acetamide;2-(2-fluorophenoxy)-N-{2-[5-(furan-3-yl)thiophen-2-yl]ethyl}acetamide;2-(2-fluorophenoxy)-N-[2-[5-(furan-3-yl)thiophen-2-yl]ethyl]acetamide;AKOS026693618;F6520-1637;Row84952	345.083493	2.987760000000001	positive	mcescaf	pluskal_nencka_mce_5000_O14_id
GRFJGCXGGOSFQN-RELWKKBWSA-N	GRFJGCXGGOSFQN	COc1cc2c(C(=NNC(=O)CSc3ccccc3C)CCC2)c(C)c1	COc1cc2c(/C(=N/NC(=O)CSc3ccccc3C)CCC2)c(C)c1	N'-(6-methoxy-8-methyl-3,4-dihydro-1(2H)-naphthalenylidene)-2-[(2-methylphenyl)sulfanyl]acetohydrazide	N'-(6-methoxy-8-methyl-3,4-dihydro-1(2H)-naphthalenylidene)-2-[(2-methylphenyl)sulfanyl]acetohydrazide;STK755067;AKOS001713941;AG-205/36716017;N'-[(1E)-6-METHOXY-8-METHYL-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLIDENE]-2-[(2-METHYLPHENYL)SULFANYL]ACETOHYDRAZIDE;N'-[(1E)-6-methoxy-8-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]-2-[(2-methylphenyl)sulfanyl]acetohydrazide;N-[(E)-(6-methoxy-8-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-methylphenyl)sulfanylacetamide;Row117533	368.155849	3.471680000000002	positive	mcescaf	pluskal_nencka_mce_5000_O14_id
JJEFTTSOKPYQKH-UHFFFAOYSA-N	JJEFTTSOKPYQKH	CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1	CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1	941986-15-8	941986-15-8;N-(2-(6-(ethylthio)-4-(isobutylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)thiophene-2-carboxamide;N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide;N-{2-[6-(ethylsulfanyl)-4-[(2-methylpropyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}thiophene-2-carboxamide;AKOS024641895;F2337-1626;Row97498	404.145301	2.52595	both	mcescaf	pluskal_nencka_mce_5000_O14_id
XPOJRNNBAARAGP-UHFFFAOYSA-N	XPOJRNNBAARAGP	O=C(Nc1cnccc1)c1c2NC(c3ccco3)CC(C(F)(F)F)n2nc1	O=C(Nc1cnccc1)c1c2NC(c3ccco3)CC(C(F)(F)F)n2nc1	CBMicro_012608	CBMicro_012608;SMSF0012765;ZINC00866704;ZINC00866706;ZINC00866707;AKOS000559670;AKOS030484773;CB15827;5-(furan-2-yl)-N-pyridin-3-yl-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;BIM-0012571.P001;5-(2-furyl)-N-(3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(furan-2-yl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;Row154430	377.109959	2.9130600000000006	both	mcescaf	pluskal_nencka_mce_5000_O14_id
DMCKFAOCACFYQG-UHFFFAOYSA-N	DMCKFAOCACFYQG	O=C(Cn1ccc2ccccc21)NCCn1nc(-c2cccs2)ccc1=O	O=C(Cn1ccc2ccccc21)NCCn1nc(-c2cccs2)ccc1=O	1226426-80-7	1226426-80-7;2-(1H-indol-1-yl)-N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)acetamide;2-(1H-indol-1-yl)-N-{2-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]ethyl}acetamide;AKOS024642168;F2342-0207;2-indol-1-yl-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]acetamide;Row87842	378.115047	2.834350000000001	positive	mcescaf	pluskal_nencka_mce_5000_O14_id
JVMDCWMVTILFOL-UHFFFAOYSA-N	JVMDCWMVTILFOL	CC(=O)c1c2n(CCN3CCOCC3)c3ccccc3n2nc1C	CC(=O)c1c2n(CCN3CCOCC3)c3ccccc3n2nc1C	1-[2-methyl-4-(2-morpholin-4-ylethyl)-4H-pyrazolo[1,5-a]benzimidazol-3-yl]ethanone	1-[2-methyl-4-(2-morpholin-4-ylethyl)-4H-pyrazolo[1,5-a]benzimidazol-3-yl]ethanone;CBKinase1_000641;CBKinase1_013041;AE-848/33346018;CHEMBL516808;AKOS000659468;1-[2-methyl-4-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]benzimidazol-3-yl]ethanone;BRD-K61271893-003-01-2;Row108922	326.174276	1.3801699999999997	positive	mcescaf	pluskal_nencka_mce_5000_O14_id
WJWSRKRPSHRAMH-UHFFFAOYSA-N	WJWSRKRPSHRAMH	O=C(CC1Nc2c3c(cccc3ccc2)NC1=O)Nc1ccc(OC(F)F)cc1	O=C(CC1Nc2c3c(cccc3ccc2)NC1=O)Nc1ccc(OC(F)F)cc1	1009520-38-0	1009520-38-0;N-[4-(difluoromethoxy)phenyl]-2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetamide;N-[4-(difluoromethoxy)phenyl]-2-(12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl)acetamide;N-[4-(difluoromethoxy)phenyl]-2-{12-oxo-10,13-diazatricyclo[7.4.1.0^{5,14}]tetradeca-1,3,5(14),6,8-pentaen-11-yl}acetamide;N-(4-(difluoromethoxy)phenyl)-2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetamide;ZINC01049883;STL019127;ZINC01049881;AKOS001711516;AKOS016319327;SR-01000284401;SR-01000284401-1;F1709-0034;Row90598	397.123798	2.1699399999999995	both	mcescaf	pluskal_nencka_mce_5000_O14_id
MYSAJCSCHYHCRL-UHFFFAOYSA-N	MYSAJCSCHYHCRL	O=C(c1ccncc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1	O=C(c1ccncc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1	2-hydroxy-N'-isonicotinoyl-N',2,2-triphenylacetohydrazide	2-hydroxy-N'-isonicotinoyl-N',2,2-triphenylacetohydrazide;N'-(2-hydroxy-2,2-diphenylacetyl)-N-phenylpyridine-4-carbohydrazide;AKOS000671211;AG-690/13706506;SR-01000315057;SR-01000315057-1;Row127937	423.158292	3.1509600000000013	both	mcescaf	pluskal_nencka_mce_5000_O14_id
JWYSUQOLFZVWRX-UHFFFAOYSA-N	JWYSUQOLFZVWRX	Cc1c(C(=O)N(C)C)nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)o1	Cc1c(C(=O)N(C)C)nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)o1	2-[1-(2-FLUOROBENZENESULFONYL)PIPERIDIN-4-YL]-N,N,5-TRIMETHYL-1,3-OXAZOLE-4-CARBOXAMIDE	2-[1-(2-FLUOROBENZENESULFONYL)PIPERIDIN-4-YL]-N,N,5-TRIMETHYL-1,3-OXAZOLE-4-CARBOXAMIDE;AKOS021809970;BRD-K61965781-001-01-8	395.131505	2.12008	positive	mcescaf	pluskal_nencka_mce_5000_O15_id
BBZOPDDWLKIKKE-XDHOZWIPSA-N	BBZOPDDWLKIKKE	O=C(NN=C(CC(=O)c1cccs1)C(F)(F)F)c1cnccc1	O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cnccc1	MLS001012126	MLS001012126;CHEMBL3199551;DTXSID001328374;STK794719;AKOS005611368;N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide;1070801-31-8;SMR000425290;Nicotinic acid [3-oxo-3-thiophen-2-yl-1-trifluoromethyl-prop-(E)-ylidene]-hydrazide;N'-[(2E)-1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)butan-2-ylidene]pyridine-3-carbohydrazide;Row118004	341.044582	2.9547800000000013	negative	mcescaf	pluskal_nencka_mce_5000_O15_id
XKWRTBPCXCDBGB-UHFFFAOYSA-N	XKWRTBPCXCDBGB	Cc1ccc(N2CCn3c2nnc(C(=O)NCCCOC(C)C)c3=O)cc1	Cc1ccc(N2CCn3c2nnc(C(=O)NCCCOC(C)C)c3=O)cc1	941935-22-4	941935-22-4;8-(4-methylphenyl)-4-oxo-N-[3-(propan-2-yloxy)propyl]-4H,6H,7H,8H-imidazo[2,1-c][1,2,4]triazine-3-carboxamide;N-(3-isopropoxypropyl)-4-oxo-8-(p-tolyl)-4,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3-carboxamide;AKOS024651004;F2482-0077;8-(4-methylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3-carboxamide;Row70981	371.19574	1.6725699999999997	both	mcescaf	pluskal_nencka_mce_5000_O15_id
UIMBFQNAUUJBJQ-UHFFFAOYSA-N	UIMBFQNAUUJBJQ	COCCCNC(=O)C(C)N1c2c3c(cccc3ccc2)S1(=O)=O	COCCCNC(=O)C(C)N1c2c3c(cccc3ccc2)S1(=O)=O	2-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)-N-(3-methoxypropyl)propanamide	2-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)-N-(3-methoxypropyl)propanamide;MLS001208315;CHEMBL1509740;HMS2844M04;STL113642;AKOS000596374;AKOS024306409;SMR000524619;AO-081/42858072;SR-01000324681;SR-01000324681-1;2-(1,1-dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-N-(3-methoxypropyl)propanamide;2-(1,1-Dioxo-1H-1lambda*6*-naphtho[1,8-cd]isothiazol-2-yl)-N-(3-methoxy-propyl)-propionamide;2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-methoxypropyl)propanamide;Row198211	348.114378	0.9726599999999996	positive	mcescaf	pluskal_nencka_mce_5000_O15_id
FFZFBGIPLZKHED-UHFFFAOYSA-N	FFZFBGIPLZKHED	Cc1ccc(S(=O)(=O)N2CCCC(c3nn(C)cc3)C2)s1	Cc1ccc(S(=O)(=O)N2CCCC(c3nn(C)cc3)C2)s1	2034305-22-9	2034305-22-9;3-(1-methyl-1H-pyrazol-3-yl)-1-((5-methylthiophen-2-yl)sulfonyl)piperidine;3-(1-methyl-1H-pyrazol-3-yl)-1-[(5-methylthiophen-2-yl)sulfonyl]piperidine;AKOS026696765;F6554-1103;3-(1-methylpyrazol-3-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine;Row62688	325.091869	2.1408900000000006	positive	mcescaf	pluskal_nencka_mce_5000_O15_id
POYLINACHNIPKI-UHFFFAOYSA-N	POYLINACHNIPKI	Cc1nccn1-c1cc(N2CCC3(CC2)OCCO3)nc2ccnn12	Cc1nccn1-c1cc(N2CCC3(CC2)OCCO3)nc2ccnn12	8-[7-(2-methyl-1H-imidazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane	8-[7-(2-methyl-1H-imidazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane;HMS3564J05;AKOS021879808	340.164774	0.7271799999999997	positive	mcescaf	pluskal_nencka_mce_5000_O15_id
QOTYDHFDUGACPX-UHFFFAOYSA-N	QOTYDHFDUGACPX	O=C(Cn1cccc1)N1CC(n2cc(COc3ccccc3)nn2)C1	O=C(Cn1cccc1)N1CC(n2cc(COc3ccccc3)nn2)C1	1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)-2-(1H-pyrrol-1-yl)ethanone	1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)-2-(1H-pyrrol-1-yl)ethanone;2034402-56-5;1-{3-[4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl]azetidin-1-yl}-2-(1H-pyrrol-1-yl)ethan-1-one;AKOS025323593;F6514-3953;1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-pyrrol-1-ylethanone;Row72021	337.153875	1.2249800000000002	both	mcescaf	pluskal_nencka_mce_5000_O15_id
XFERECSHOVYNDX-UHFFFAOYSA-N	XFERECSHOVYNDX	CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1	CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1	AKOS021740751	AKOS021740751;NCGC00425077-01;1-[4-(isobutyrylamino)phenyl]-N~1~-isopropyl-1-cyclohexanecarboxamide;1-[4-(2-methylpropanamido)phenyl]-N-(propan-2-yl)cyclohexane-1-carboxamide	330.230728	3.572280000000002	both	mcescaf	pluskal_nencka_mce_5000_O15_id
SCLZRGCMVNTUPA-LGJNPRDNSA-N	SCLZRGCMVNTUPA	Cc1nn(Cc2cc(C(=O)NN=Cc3c4ncccc4ccc3)ccc2)c(C)c1Cl	Cc1nn(Cc2cc(C(=O)N/N=C/c3c4ncccc4ccc3)ccc2)c(C)c1Cl	3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-(8-quinolinylmethylene)benzohydrazide	3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-(8-quinolinylmethylene)benzohydrazide;STK315848;AKOS003975430;3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-quinolin-8-ylmethylideneamino]benzamide;AK-968/41925813;3-[(4-CHLORO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHYL]-N'-[(E)-1-(8-QUINOLYL)METHYLIDENE]BENZOHYDRAZIDE;3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-[(E)-quinolin-8-ylmethylidene]benzohydrazide;Row163004	417.135638	3.8117700000000014	both	mcescaf	pluskal_nencka_mce_5000_O16_id
BBCYNTYSONZNHA-UHFFFAOYSA-N	BBCYNTYSONZNHA	Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1	Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1	N-[4-({[5-(2-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL]METHYL}SULFANYL)PHENYL]CYCLOPROPANECARBOXAMIDE	N-[4-({[5-(2-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL]METHYL}SULFANYL)PHENYL]CYCLOPROPANECARBOXAMIDE;AKOS002139151	365.119798	3.707760000000002	both	mcescaf	pluskal_nencka_mce_5000_O16_id
OFGZQSNMGHRZQT-UHFFFAOYSA-N	OFGZQSNMGHRZQT	O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12	O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12	MLS000031643	MLS000031643;SMR000011405;2-(1,4-Dioxa-spiro[4.5]dec-2-ylmethyl)-2,3-dihydro-phthalazine-1,4-dione;Oprea1_344065;Oprea1_725606;cid_651118;CHEMBL1507539;BDBM71648;HMS1681G12;HMS2486N09;3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione;STK656596;AKOS000589007;AKOS005587130;AKOS024284097;372506-58-6;SR-01000470323;SR-01000470323-1;2-((1,4-Dioxaspiro[4.5]decan-2-yl)methyl)-4-hydroxyphthalazin-1(2H)-one;2-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)-4-hydroxyphthalazin-1(2H)-one;2-(1,4-dioxaspiro[4.5]decan-2-ylmethyl)-2,3-dihydrophthalazine-1,4-dione;3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-quinone;Row140589	316.142307	3.136960000000002	both	mcescaf	pluskal_nencka_mce_5000_O16_id
SXXPZZUCGPHEGU-UHFFFAOYSA-N	SXXPZZUCGPHEGU	Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1	Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1	1-[(2-CHLOROPHENYL)METHYL]-4-[3-(3-CYCLOPROPYL-1,2,4-OXADIAZOL-5-YL)PYRIDIN-2-YL]-1,4-DIAZEPANE	1-[(2-CHLOROPHENYL)METHYL]-4-[3-(3-CYCLOPROPYL-1,2,4-OXADIAZOL-5-YL)PYRIDIN-2-YL]-1,4-DIAZEPANE;AKOS024446343	409.166938	3.5046500000000016	positive	mcescaf	pluskal_nencka_mce_5000_O16_id
LJHPQXDWEJPJLK-UHFFFAOYSA-N	LJHPQXDWEJPJLK	CC(C(=O)NCc1cccs1)n1nnc2ccccc2c1=O	CC(C(=O)NCc1cccs1)n1nnc2ccccc2c1=O	2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(thiophen-2-ylmethyl)propanamide	2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(thiophen-2-ylmethyl)propanamide;1235623-16-1;AKOS024525370;VU0526218-1;F5860-2713;2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(thiophen-2-ylmethyl)propanamide;Row70232	314.083747	2.1471600000000004	positive	mcescaf	pluskal_nencka_mce_5000_O16_id
XKWQRWTZMAGYEC-UHFFFAOYSA-N	XKWQRWTZMAGYEC	CCS(=O)(=O)N1CCC(c2noc(-c3ccccc3)n2)CC1	CCS(=O)(=O)N1CCC(c2noc(-c3ccccc3)n2)CC1	1-(ETHANESULFONYL)-4-(5-PHENYL-1,2,4-OXADIAZOL-3-YL)PIPERIDINE	1-(ETHANESULFONYL)-4-(5-PHENYL-1,2,4-OXADIAZOL-3-YL)PIPERIDINE;HMS3552G22;AKOS021799313	321.114712	1.83097	missing	mcescaf	pluskal_nencka_mce_5000_O16_id
IOBCYLVRHSYTMG-UHFFFAOYSA-N	IOBCYLVRHSYTMG	COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1	COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1	1207030-23-6	1207030-23-6;N-{[4-(2-methoxyphenyl)oxan-4-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide;N-((4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)-4-(pyrrolidin-1-ylsulfonyl)benzamide;AKOS024525938;VU0526690-1;F5870-0448;N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide;Row88374	458.187543	2.27806	both	mcescaf	pluskal_nencka_mce_5000_O16_id
BVZREBSXPAIWAR-UHFFFAOYSA-N	BVZREBSXPAIWAR	CCN(CCCNC(=O)CCc1nnc2ccc(-c3ccccc3)nn12)c1ccccc1	CCN(CCCNC(=O)CCc1nnc2ccc(-c3ccccc3)nn12)c1ccccc1	1251644-35-5	1251644-35-5;N-{3-[ethyl(phenyl)amino]propyl}-3-{6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide;N-(3-(ethyl(phenyl)amino)propyl)-3-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide;CHEMBL4558217;AKOS021784409;VU0623380-1;F3406-5492;N-[3-(N-ethylanilino)propyl]-3-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide	428.23246	2.72715	both	mcescaf	pluskal_nencka_mce_5000_O16_id
KYSDYAXNUNQYGG-UHFFFAOYSA-N	KYSDYAXNUNQYGG	O=C(CNC(=O)OCc1ccccc1)NCCN1Cc2c(ccc(Cl)c2)OCC1=O	O=C(CNC(=O)OCc1ccccc1)NCCN1Cc2c(ccc(Cl)c2)OCC1=O	2034348-39-3	2034348-39-3;benzyl (2-((2-(7-chloro-3-oxo-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)ethyl)amino)-2-oxoethyl)carbamate;benzyl N-[2-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethylamino]-2-oxoethyl]carbamate;benzyl N-({[2-(7-chloro-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}methyl)carbamate;AKOS025327122;F6523-3329;Row90417	431.124798	1.53177	both	mcescaf	pluskal_nencka_mce_5000_O17_id
AKJIOQUPRGBOEJ-UHFFFAOYSA-N	AKJIOQUPRGBOEJ	O=C(Cc1cc(F)ccc1)Nc1cc(-c2cccs2)no1	O=C(Cc1cc(F)ccc1)Nc1cc(-c2cccs2)no1	2-(3-FLUOROPHENYL)-N-[3-(THIOPHEN-2-YL)-1,2-OXAZOL-5-YL]ACETAMIDE	2-(3-FLUOROPHENYL)-N-[3-(THIOPHEN-2-YL)-1,2-OXAZOL-5-YL]ACETAMIDE;AKOS021965664	302.052527	2.9080600000000008	both	mcescaf	pluskal_nencka_mce_5000_O17_id
LZTOGFQAHQIJKP-UHFFFAOYSA-N	LZTOGFQAHQIJKP	COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1	COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1	methyl 4-[3-(2,2,2-trifluoroethoxy)azetidine-1-carbonyl]benzoate	methyl 4-[3-(2,2,2-trifluoroethoxy)azetidine-1-carbonyl]benzoate;2034246-17-6;methyl 4-(3-(2,2,2-trifluoroethoxy)azetidine-1-carbonyl)benzoate;AKOS026692874;F6514-2743;Row61039	317.087493	1.7670799999999998	positive	mcescaf	pluskal_nencka_mce_5000_O17_id
VCABOOHNOGZFTB-UHFFFAOYSA-N	VCABOOHNOGZFTB	CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1	CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1	N-(3-CHLORO-2-FLUOROPHENYL)-2-[5-CHLORO-4-(4-METHYLPIPERIDIN-1-YL)-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]ACETAMIDE	N-(3-CHLORO-2-FLUOROPHENYL)-2-[5-CHLORO-4-(4-METHYLPIPERIDIN-1-YL)-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]ACETAMIDE;AKOS005055604	412.086909	3.7028700000000017	both	mcescaf	pluskal_nencka_mce_5000_O17_id
UYHWQLFXCSEIQM-UHFFFAOYSA-N	UYHWQLFXCSEIQM	Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OCC(F)(F)F)CC2)c1	Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OCC(F)(F)F)CC2)c1	1903012-08-7	1903012-08-7;2,2,2-trifluoroethyl 4-((1-methyl-1H-imidazol-4-yl)sulfonyl)-1,4-diazepane-1-carboxylate;2,2,2-trifluoroethyl 4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxylate;AKOS025374753;F6512-6126;2,2,2-trifluoroethyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate;Row76587	370.092261	0.7073900000000002	positive	mcescaf	pluskal_nencka_mce_5000_O17_id
BZDKDNUAGULJCD-UHFFFAOYSA-N	BZDKDNUAGULJCD	Cc1c2CCCc2nn1-c1nnc(SCc2ccc(Cl)cc2)cc1	Cc1c2CCCc2nn1-c1nnc(SCc2ccc(Cl)cc2)cc1	3-{[(4-CHLOROPHENYL)METHYL]SULFANYL}-6-{3-METHYL-2H,4H,5H,6H-CYCLOPENTA[C]PYRAZOL-2-YL}PYRIDAZINE	3-{[(4-CHLOROPHENYL)METHYL]SULFANYL}-6-{3-METHYL-2H,4H,5H,6H-CYCLOPENTA[C]PYRAZOL-2-YL}PYRIDAZINE;HMS3559D10;AKOS005055769	356.086245	3.8882600000000025	positive	mcescaf	pluskal_nencka_mce_5000_O17_id
YXDSLZLUMPIIDJ-UHFFFAOYSA-N	YXDSLZLUMPIIDJ	COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1	COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1	2034246-43-8	2034246-43-8;3-(4-fluoro-3-methylphenyl)-N-(2-(4-methoxy-6-methyl-2-oxopyridin-1(2H)-yl)ethyl)propanamide;3-(4-fluoro-3-methylphenyl)-N-[2-(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)ethyl]propanamide;CHEMBL4906231;AKOS025323360;F6514-1767;3-(4-fluoro-3-methylphenyl)-N-[2-(4-methoxy-2-methyl-6-oxopyridin-1-yl)ethyl]propanamide;Row61680	346.169271	2.6351900000000006	positive	mcescaf	pluskal_nencka_mce_5000_O17_id
NNVNQGCISNHLST-UHFFFAOYSA-N	NNVNQGCISNHLST	CCc1nc2c(ccc(-c3noc(-c4cc(Br)cnc4)n3)c2)o1	CCc1nc2c(ccc(-c3noc(-c4cc(Br)cnc4)n3)c2)o1	5-[5-(5-bromopyridin-3-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole	5-[5-(5-bromopyridin-3-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole;AKOS021802754	370.006538	3.021530000000001	missing	mcescaf	pluskal_nencka_mce_5000_O17_id
UQCXLQRVKUZHFA-UHFFFAOYSA-N	UQCXLQRVKUZHFA	COC(CCSC)CNC(=O)c1cc(Br)cnc1	COC(CCSC)CNC(=O)c1cc(Br)cnc1	2310099-72-8	2310099-72-8;5-Bromo-N-(2-methoxy-4-methylsulfanylbutyl)pyridine-3-carboxamide;5-bromo-N-[2-methoxy-4-(methylsulfanyl)butyl]pyridine-3-carboxamide;AKOS040700882;Row58791	332.019411	2.2872900000000005	both	mcescaf	pluskal_nencka_mce_5000_O18_id
LDLCEBCEYWLLCV-UHFFFAOYSA-N	LDLCEBCEYWLLCV	O=c1cc(C(F)(F)F)c2c(cc(N=Cc3ccccc3O)cc2)o1	O=c1cc(C(F)(F)F)c2c(cc(N=Cc3ccccc3O)cc2)o1	CHEMBL5081630	CHEMBL5081630;2H-Chromen-2-one, 4-trifluoromethyl-7-(2-hydroxybenzylidenamino)-;LDLCEBCEYWLLCV-NKVSQWTQSA-N;BDBM50587506;STK762728;AKOS001744529;AG-205/13866036;7-[(2-hydroxybenzylidene)amino]-4-(trifluoromethyl)-2H-chromen-2-one;7-[(2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)chromen-2-one;7-([(Z)-(2-Hydroxyphenyl)methylidene]amino)-4-(trifluoromethyl)-2H-chromen-2-one #;7-{[(Z)-(2-hydroxyphenyl)methylidene]amino}-4-(trifluoromethyl)-2H-chromen-2-one;Row116062	333.061278	3.7870300000000015	missing	mcescaf	pluskal_nencka_mce_5000_O18_id
VIRIWYLZCURYJO-UHFFFAOYSA-N	VIRIWYLZCURYJO	Cc1ccccc1NC(=O)NCC(O)c1cc2c(cc1)n(C)cc2	Cc1ccccc1NC(=O)NCC(O)c1cc2c(cc1)n(C)cc2	2034527-75-6	2034527-75-6;1-(2-hydroxy-2-(1-methyl-1H-indol-5-yl)ethyl)-3-(o-tolyl)urea;3-[2-hydroxy-2-(1-methyl-1H-indol-5-yl)ethyl]-1-(2-methylphenyl)urea;AKOS026693841;F6521-7698;1-[2-hydroxy-2-(1-methylindol-5-yl)ethyl]-3-(2-methylphenyl)urea;Row82727	323.163377	2.42337	both	mcescaf	pluskal_nencka_mce_5000_O18_id
UDGSCPSIPPVQKX-UHFFFAOYSA-N	UDGSCPSIPPVQKX	Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1	Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1	4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-butynyl 4-bromobenzoate	4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-butynyl 4-bromobenzoate;STK208529;4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-ynyl 4-bromobenzoate;AKOS001696014;CCG-119500;AP-853/42402767;4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-yl 4-bromobenzoate;Row221604	381.944532	3.3440900000000022	positive	mcescaf	pluskal_nencka_mce_5000_O18_id
CAIZOIMALQBQOJ-UHFFFAOYSA-N	CAIZOIMALQBQOJ	CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1	CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1	2034492-23-2	2034492-23-2;1-(4-chlorobenzyl)-3-((1-(5-(1-hydroxyethyl)thiophen-2-yl)cyclopentyl)methyl)urea;1-[(4-chlorophenyl)methyl]-3-({1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl}methyl)urea;1-[(4-chlorophenyl)methyl]-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea;AKOS025324953;F6521-2044;Row82325	392.132527	4.601870000000004	both	mcescaf	pluskal_nencka_mce_5000_O18_id
HMIPAPXYPBVZIW-UHFFFAOYSA-N	HMIPAPXYPBVZIW	Cc1cc(SCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)ncn1	Cc1cc(SCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)ncn1	HMS3452H11	HMS3452H11;AKOS002376224;2-methylpropyl 4-methyl-2-[[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate;2-METHYLPROPYL 4-METHYL-2-{2-[(6-METHYLPYRIMIDIN-4-YL)SULFANYL]ACETAMIDO}-1,3-THIAZOLE-5-CARBOXYLATE;isobutyl 4-methyl-2-({[(6-methyl-4-pyrimidinyl)sulfanyl]acetyl}amino)-1,3-thiazole-5-carboxylate;Row235080	380.097683	2.4407900000000007	both	mcescaf	pluskal_nencka_mce_5000_O18_id
LRBCFMXOLFSSPM-UHFFFAOYSA-N	LRBCFMXOLFSSPM	CC1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC(C)O1	CC1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC(C)O1	673493-99-7	673493-99-7;8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-d ione;BAS 07401803;STK564476;AKOS000722170;AKOS005489995;AKOS016042217;SR-01000322245;SR-01000322245-1;Z274602542;8-((2,6-Dimethylmorpholino)methyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione;8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione;Row61394	307.16444	0.8861499999999993	both	mcescaf	pluskal_nencka_mce_5000_O18_id
OMRBGBHCGXEENR-UHFFFAOYSA-N	OMRBGBHCGXEENR	COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1	COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1	(2-methoxyphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile	(2-methoxyphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile;MLS001163659;CHEMBL1872079;HMS1603E19;HMS2828C19;STK213277;AKOS005417579;2-(2-methoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile;SMR000498649;AS-662/43471480;(2-METHOXYPHENYL)(3-METHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)METHYL CYANIDE;Row233655	305.152812	3.510950000000002	positive	mcescaf	pluskal_nencka_mce_5000_O18_id
IZCKGGORKVYMHP-UHFFFAOYSA-N	IZCKGGORKVYMHP	O=C(CSc1ccncc1)N1CCc2c1ccc(-c1csc(C3CC3)n1)c2	O=C(CSc1ccncc1)N1CCc2c1ccc(-c1csc(C3CC3)n1)c2	1-[5-(2-CYCLOPROPYL-1,3-THIAZOL-4-YL)-2,3-DIHYDRO-1H-INDOL-1-YL]-2-(PYRIDIN-4-YLSULFANYL)ETHAN-1-ONE	1-[5-(2-CYCLOPROPYL-1,3-THIAZOL-4-YL)-2,3-DIHYDRO-1H-INDOL-1-YL]-2-(PYRIDIN-4-YLSULFANYL)ETHAN-1-ONE;AKOS021966568	393.096954	3.785840000000003	positive	mcescaf	pluskal_nencka_mce_5000_O19_id
AFXQIMHHYHAYRN-UHFFFAOYSA-N	AFXQIMHHYHAYRN	Cc1nnc(SCC(=O)Nc2nc3c(cc(Br)cc3)s2)s1	Cc1nnc(SCC(=O)Nc2nc3c(cc(Br)cc3)s2)s1	N-(6-bromo-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide	N-(6-bromo-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide;STK208633;AKOS003337182;AP-853/42938779;SR-01000289192;SR-01000289192-1;Row221863	399.912186	2.9777700000000014	both	mcescaf	pluskal_nencka_mce_5000_O19_id
QHRTXGYTBWZWSI-UHFFFAOYSA-N	QHRTXGYTBWZWSI	CCOc1cc(=O)n2CCCCCc2c1C(=O)OCc1ccccc1F	CCOc1cc(=O)n2CCCCCc2c1C(=O)OCc1ccccc1F	(2-FLUOROPHENYL)METHYL 2-ETHOXY-4-OXO-4H,6H,7H,8H,9H,10H-PYRIDO[1,2-A]AZEPINE-1-CARBOXYLATE	(2-FLUOROPHENYL)METHYL 2-ETHOXY-4-OXO-4H,6H,7H,8H,9H,10H-PYRIDO[1,2-A]AZEPINE-1-CARBOXYLATE;AKOS021795810	359.153286	3.7428500000000033	positive	mcescaf	pluskal_nencka_mce_5000_O19_id
YULNNBNLXXXJSG-UHFFFAOYSA-N	YULNNBNLXXXJSG	CCC(C)(C)C1CCc2c(C1)c1c(N3CCN(C)CC3)ncnc1s2	CCC(C)(C)C1CCc2c(C1)c1c(N3CCN(C)CC3)ncnc1s2	4-(4-methyl-1-piperazinyl)-6-tert-pentyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine	4-(4-methyl-1-piperazinyl)-6-tert-pentyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine;433319-62-1;6-(2-methylbutan-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;6-(2-methylbutan-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine;Oprea1_583455;Oprea1_711249;STK109884;AKOS003063425;AKOS016236944;Row112047	358.219118	3.0657500000000013	positive	mcescaf	pluskal_nencka_mce_5000_O19_id
RPOKHIIGRUSUTD-UHFFFAOYSA-N	RPOKHIIGRUSUTD	CCc1cc(C(=O)Nc2ccc(Cl)cc2)nc2ccnn12	CCc1cc(C(=O)Nc2ccc(Cl)cc2)nc2ccnn12	N-(4-CHLOROPHENYL)-7-ETHYLPYRAZOLO[1,5-A]PYRIMIDINE-5-CARBOXAMIDE	N-(4-CHLOROPHENYL)-7-ETHYLPYRAZOLO[1,5-A]PYRIMIDINE-5-CARBOXAMIDE;AKOS021806135	300.077789	2.4931600000000005	missing	mcescaf	pluskal_nencka_mce_5000_O19_id
YJUIAPDBEOQTNI-FSJBWODESA-N	YJUIAPDBEOQTNI	COc1cc2nc(Cl)c(C=NNC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)cc2cc1	COc1cc2nc(Cl)c(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)cc2cc1	N-(2-{2-[(2-chloro-7-methoxy-3-quinolinyl)methylene]hydrazino}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide	N-(2-{2-[(2-chloro-7-methoxy-3-quinolinyl)methylene]hydrazino}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide;N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide;AO-081/40671049;Row197020	460.097204	1.74066	both	mcescaf	pluskal_nencka_mce_5000_O19_id
AFSMXYOKHHCPRN-UHFFFAOYSA-N	AFSMXYOKHHCPRN	O=c1nc2c(-c3cc(C(F)(F)F)ccc3)n[nH]n2c2ccccc12	O=c1nc2c(-c3cc(C(F)(F)F)ccc3)n[nH]n2c2ccccc12	3-[3-(trifluoromethyl)phenyl][1,2,3]triazolo[1,5-a]quinazolin-5(4H)-one	3-[3-(trifluoromethyl)phenyl][1,2,3]triazolo[1,5-a]quinazolin-5(4H)-one;ChemDiv3_012512;AFSMXYOKHHCPRN-UHFFFAOYSA-N;HMS1508I16;STL094479;AKOS005723162;SR-01000143362;SR-01000143362-1;BRD-K64351932-001-01-6;Row89689	330.072846	3.079130000000001	both	mcescaf	pluskal_nencka_mce_5000_O19_id
DUSZMJMDKHCPOP-UHFFFAOYSA-N	DUSZMJMDKHCPOP	Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C	Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C	3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(1-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]propanamide	3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(1-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]propanamide;STL476981;AKOS027473194;Row194042	401.22156	3.2440700000000016	both	mcescaf	pluskal_nencka_mce_5000_O19_id
UOXFEMDZVVIUHG-UHFFFAOYSA-N	UOXFEMDZVVIUHG	O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1	O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1	850904-18-6	850904-18-6;2-(4-bromobenzyl)-5-(2-oxo-2-(pyrrolidin-1-yl)ethoxy)-3,4-dihydroisoquinolin-1(2H)-one;2-[(4-bromophenyl)methyl]-5-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-1,2,3,4-tetrahydroisoquinolin-1-one;AKOS024583055;2-[(4-bromophenyl)methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydroisoquinolin-1-one;F0556-0021;Row85997	442.089205	3.022260000000002	positive	mcescaf	pluskal_nencka_mce_5000_O20_id
SMTZUSYKUZIIFD-UHFFFAOYSA-N	SMTZUSYKUZIIFD	O=C(CCSCCC(=O)NC1CCCC1)NC1CCCC1	O=C(CCSCCC(=O)NC1CCCC1)NC1CCCC1	N-cyclopentyl-3-[3-(cyclopentylamino)-3-oxopropyl]sulfanylpropanamide	N-cyclopentyl-3-[3-(cyclopentylamino)-3-oxopropyl]sulfanylpropanamide;N-cyclopentyl-3-{[2-(cyclopentylcarbamoyl)ethyl]sulfanyl}propanamide;494843-12-8;STK437647;AKOS003306625;3,3'-sulfanediylbis(N-cyclopentylpropanamide);Z252913100;Row152780	312.187149	2.617400000000001	both	mcescaf	pluskal_nencka_mce_5000_O20_id
DAQRAXNSMKCGMT-UHFFFAOYSA-N	DAQRAXNSMKCGMT	Cc1c(Cn2cccn2)nc(-c2ccc(NC(=O)CC(C)(C)C)cc2)o1	Cc1c(Cn2cccn2)nc(-c2ccc(NC(=O)CC(C)(C)C)cc2)o1	3,3-DIMETHYL-N-(4-{5-METHYL-4-[(1H-PYRAZOL-1-YL)METHYL]-1,3-OXAZOL-2-YL}PHENYL)BUTANAMIDE	3,3-DIMETHYL-N-(4-{5-METHYL-4-[(1H-PYRAZOL-1-YL)METHYL]-1,3-OXAZOL-2-YL}PHENYL)BUTANAMIDE;AKOS021947767;BRD-K08309629-001-01-1	352.189926	3.3994700000000018	both	mcescaf	pluskal_nencka_mce_5000_O20_id
HWDIHXMNHNRDFL-UHFFFAOYSA-N	HWDIHXMNHNRDFL	Cc1c(Cl)cc(C(=O)NC(=S)Nc2cc3c(cc2)C(=O)N(C)C3=O)cc1	Cc1c(Cl)cc(C(=O)NC(=S)Nc2cc3c(cc2)C(=O)N(C)C3=O)cc1	N-(3-chloro-4-methylbenzoyl)-N'-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)thiourea	N-(3-chloro-4-methylbenzoyl)-N'-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)thiourea;ZINC00678722;AKOS003193780;3-chloro-4-methyl-N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]benzamide;AN-465/40934972;SR-01000259894;SR-01000259894-1;Row177323	387.04444	2.4015700000000004	negative	mcescaf	pluskal_nencka_mce_5000_O20_id
LCWNTFAYKHPCAH-UHFFFAOYSA-N	LCWNTFAYKHPCAH	CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1	CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1	ethyl 2-(4-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamido)propanoate	ethyl 2-(4-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamido)propanoate;AKOS025326757;F6523-2181;Row64926	388.17467	2.35926	both	mcescaf	pluskal_nencka_mce_5000_O20_id
OFDULHMSVWJNGE-UHFFFAOYSA-N	OFDULHMSVWJNGE	COC(=O)C1CC(OC)CN1S(=O)(=O)c1c(OC)ccc(F)c1	COC(=O)C1CC(OC)CN1S(=O)(=O)c1c(OC)ccc(F)c1	methyl 1-((5-fluoro-2-methoxyphenyl)sulfonyl)-4-methoxypyrrolidine-2-carboxylate	methyl 1-((5-fluoro-2-methoxyphenyl)sulfonyl)-4-methoxypyrrolidine-2-carboxylate;AKOS025315359;F6444-2538;Row81768	347.083887	0.2148800000000006	positive	mcescaf	pluskal_nencka_mce_5000_O20_id
YEDDWNJFJGWRTA-UHFFFAOYSA-N	YEDDWNJFJGWRTA	COC(=O)C1CCCN1C(=O)c1cc(Cl)c(OC2CCOCC2)nc1	COC(=O)C1CCCN1C(=O)c1cc(Cl)c(OC2CCOCC2)nc1	AKOS025347959	AKOS025347959;F6475-4465;methyl (5-chloro-6-((tetrahydro-2h-pyran-4-yl)oxy)nicotinoyl)prolinate;methyl 1-(5-chloro-6-((tetrahydro-2H-pyran-4-yl)oxy)nicotinoyl)pyrrolidine-2-carboxylate;Row60307	368.113899	1.5532799999999998	positive	mcescaf	pluskal_nencka_mce_5000_O20_id
MEQAKDOADGSSJM-UHFFFAOYSA-N	MEQAKDOADGSSJM	Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C	Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C	1797712-96-9	1797712-96-9;6-(2,3,5,6-tetramethylbenzenesulfonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine;6-((2,3,5,6-tetramethylphenyl)sulfonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;F6445-6449;AKOS024566701;6-(2,3,5,6-tetramethylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;Row69884	331.135448	2.02101	positive	mcescaf	pluskal_nencka_mce_5000_O20_id
NSCKNMCSTFMNSD-UHFFFAOYSA-N	NSCKNMCSTFMNSD	O=C(CNC(=O)c1c(OC2CCSC2)nccc1)OCc1ccccc1	O=C(CNC(=O)c1c(OC2CCSC2)nccc1)OCc1ccccc1	1903571-91-4	1903571-91-4;benzyl 2-(2-((tetrahydrothiophen-3-yl)oxy)nicotinamido)acetate;benzyl 2-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]acetate;benzyl 2-{[2-(thiolan-3-yloxy)pyridin-3-yl]formamido}acetate;AKOS025349114;F6475-7889;Row81718	372.114378	1.8672699999999995	positive	mcescaf	pluskal_nencka_mce_5000_O21_id
REAIKOZBEKJAMS-UHFFFAOYSA-N	REAIKOZBEKJAMS	Cc1cc(CC(=O)NCCCc2cn3ncnc3nc2)ccc1	Cc1cc(CC(=O)NCCCc2cn3ncnc3nc2)ccc1	N-(3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl)-2-(m-tolyl)acetamide	N-(3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl)-2-(m-tolyl)acetamide;2034276-97-4;2-(3-methylphenyl)-N-(3-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propyl)acetamide;2-(3-methylphenyl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide;AKOS025315589;F6445-3410;Row73533	309.15896	1.3458799999999993	both	mcescaf	pluskal_nencka_mce_5000_O21_id
SZCJAAMDHVDIEZ-UHFFFAOYSA-N	SZCJAAMDHVDIEZ	COC(=O)CCCNC(=O)c1cnc(OCC2CCOCC2)cc1	COC(=O)CCCNC(=O)c1cnc(OCC2CCOCC2)cc1	2034295-81-1	2034295-81-1;methyl 4-(6-((tetrahydro-2H-pyran-4-yl)methoxy)nicotinamido)butanoate;methyl 4-({6-[(oxan-4-yl)methoxy]pyridin-3-yl}formamido)butanoate;methyl 4-[[6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]amino]butanoate;AKOS026689913;F6475-4903;Row76287	336.168522	1.0528799999999996	positive	mcescaf	pluskal_nencka_mce_5000_O21_id
NPMIFJMYUYVJNY-UHFFFAOYSA-N	NPMIFJMYUYVJNY	O=C(NCc1ccccc1-c1cscc1)c1c[nH]c2ccccc12	O=C(NCc1ccccc1-c1cscc1)c1c[nH]c2ccccc12	1797350-40-3	1797350-40-3;N-(2-(thiophen-3-yl)benzyl)-1H-indole-3-carboxamide;N-{[2-(thiophen-3-yl)phenyl]methyl}-1H-indole-3-carboxamide;AKOS024566794;F6445-6832;N-[(2-thiophen-3-ylphenyl)methyl]-1H-indole-3-carboxamide;Row97914	332.098334	3.908540000000002	missing	mcescaf	pluskal_nencka_mce_5000_O21_id
GMVHRDROQSLMAL-UHFFFAOYSA-N	GMVHRDROQSLMAL	COc1ccccc1-c1nnc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)cc1	COc1ccccc1-c1nnc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)cc1	2380190-22-5	2380190-22-5;1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-methyl-N-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}azetidin-3-amine;1-[6-(2-Methoxyphenyl)pyridazin-3-yl]-N-methyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-amine;AKOS040721271;Row73147	420.152159	1.54214	positive	mcescaf	pluskal_nencka_mce_5000_O21_id
BEFNRRBFXFFBDN-UHFFFAOYSA-N	BEFNRRBFXFFBDN	O=C(Nc1cn(CC2CCCCO2)nc1)c1cc2c(cc1)[nH]cc2	O=C(Nc1cn(CC2CCCCO2)nc1)c1cc2c(cc1)[nH]cc2	2034373-70-9	2034373-70-9;N-(1-((tetrahydro-2H-pyran-2-yl)methyl)-1H-pyrazol-4-yl)-1H-indole-5-carboxamide;N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-indole-5-carboxamide;N-{1-[(oxan-2-yl)methyl]-1H-pyrazol-4-yl}-1H-indole-5-carboxamide;AKOS026688373;F6448-0275;Row72774	324.158626	2.3220600000000005	both	mcescaf	pluskal_nencka_mce_5000_O21_id
HPLPEYBYZVSPAX-UHFFFAOYSA-N	HPLPEYBYZVSPAX	COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1	COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1	2-(4-methoxyphenyl)-N-{2-[4-(1-methyl-1H-pyrazol-5-yl)phenyl]ethyl}ethane-1-sulfonamide	2-(4-methoxyphenyl)-N-{2-[4-(1-methyl-1H-pyrazol-5-yl)phenyl]ethyl}ethane-1-sulfonamide;2640973-82-4;AKOS040700333;F6518-4871;Row104154	399.161663	1.84845	both	mcescaf	pluskal_nencka_mce_5000_O21_id
JLCGEMQPUUNVTO-UHFFFAOYSA-N	JLCGEMQPUUNVTO	COc1cccc(CC(=O)NCC(c2ccco2)c2cccs2)c1	COc1cccc(CC(=O)NCC(c2ccco2)c2cccs2)c1	N-[2-(furan-2-yl)-2-(thiophen-2-yl)ethyl]-2-(3-methoxyphenyl)acetamide	N-[2-(furan-2-yl)-2-(thiophen-2-yl)ethyl]-2-(3-methoxyphenyl)acetamide;2097858-27-8;N-(2-(Furan-2-yl)-2-(thiophen-2-yl)ethyl)-2-(3-methoxyphenyl)acetamide;AKOS032456360;F6192-0582;N-[2-(furan-2-yl)-2-thiophen-2-ylethyl]-2-(3-methoxyphenyl)acetamide;Row76689	341.108564	3.213960000000002	positive	mcescaf	pluskal_nencka_mce_5000_O21_id
KHXROUQEFRJOKC-UHFFFAOYSA-N	KHXROUQEFRJOKC	CC(=O)c1ccc(CCNS(=O)(=O)c2c(C)c(Cl)ccc2)s1	CC(=O)c1ccc(CCNS(=O)(=O)c2c(C)c(Cl)ccc2)s1	N-(2-(5-acetylthiophen-2-yl)ethyl)-3-chloro-2-methylbenzenesulfonamide	N-(2-(5-acetylthiophen-2-yl)ethyl)-3-chloro-2-methylbenzenesulfonamide;2034596-61-5;N-[2-(5-acetylthiophen-2-yl)ethyl]-3-chloro-2-methylbenzene-1-sulfonamide;N-[2-(5-acetylthiophen-2-yl)ethyl]-3-chloro-2-methylbenzenesulfonamide;AKOS025324735;F6518-2361;Row69684	357.026013	3.161380000000001	negative	mcescaf	pluskal_nencka_mce_5000_O22_id
IKJQDBMOBUIGNO-UHFFFAOYSA-N	IKJQDBMOBUIGNO	O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1	O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1	5-Bromo-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]furan-2-carboxamide	5-Bromo-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]furan-2-carboxamide;2415470-24-3;AKOS040252210;Row59931	350.959847	1.92829	both	mcescaf	pluskal_nencka_mce_5000_O22_id
WDNKIBBLNKAVAM-UHFFFAOYSA-N	WDNKIBBLNKAVAM	Cc1noc(C)c1CCC(=O)NCC(c1cscc1)c1ccco1	Cc1noc(C)c1CCC(=O)NCC(c1cscc1)c1ccco1	2097924-21-3	2097924-21-3;3-(3,5-dimethylisoxazol-4-yl)-N-(2-(furan-2-yl)-2-(thiophen-3-yl)ethyl)propanamide;3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(furan-2-yl)-2-(thiophen-3-yl)ethyl]propanamide;AKOS040699192;F6508-0604;3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(furan-2-yl)-2-thiophen-3-ylethyl]propanamide;Row79957	344.119463	3.5532900000000023	both	mcescaf	pluskal_nencka_mce_5000_O22_id
KDMHOWORNWVONM-UHFFFAOYSA-N	KDMHOWORNWVONM	CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1	CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1	2415562-82-0	2415562-82-0;N-[2,2-bis(furan-2-yl)ethyl]-1-methanesulfonylpiperidine-4-carboxamide;AKOS040696497;N-[2,2-Bis(furan-2-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide;Row78883	366.124943	1.6828800000000004	both	mcescaf	pluskal_nencka_mce_5000_O22_id
BHWXIKMNOWENGE-UHFFFAOYSA-N	BHWXIKMNOWENGE	Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C	Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C	SMR000114975	SMR000114975;MLS000549123;2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(2-furylmethyl)hydrazinecarbothioamide;1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea;cid_842824;CHEMBL1427820;BDBM114469;HMS2364B22;STK956141;AKOS003753831;AK-968/41170635;1-[(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)carbonylamino]-3-(furan-2-ylmethyl)thiourea;1-[(4-chloro-1,5-dimethyl-pyrazole-3-carbonyl)amino]-3-(2-furfuryl)thiourea;1-[[(4-chloro-1,5-dimethyl-3-pyrazolyl)-oxomethyl]amino]-3-(2-furanylmethyl)thiourea;2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(furan-2-ylmethyl)hydrazinecarbothioamide;2-[(4-CHLORO-1,5-DIMETHYL-1H-PYRAZOL-3-YL)CARBONYL]-N~1~-(2-FURYLMETHYL)-1-HYDRAZINECARBOTHIOAMIDE;Row161540	327.055673	1.1198899999999998	both	mcescaf	pluskal_nencka_mce_5000_O22_id
BYLKNPUDKAHCEY-UHFFFAOYSA-N	BYLKNPUDKAHCEY	COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1	COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1	CBMicro_034183	CBMicro_034183;Oprea1_485006;AKOS001611490;CCG-105767;1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione;BIM-0034132.P001;EU-0070621;AB00097822-01;1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4(1H)-quinazolinethione;Row110057	316.124549	2.20744	both	mcescaf	pluskal_nencka_mce_5000_O22_id
GHFSXYKSTWTNHL-UHFFFAOYSA-N	GHFSXYKSTWTNHL	O=C(CSc1nc2c(cc(N3C(=O)c4ccccc4C3=O)cc2)s1)N1CCOCC1	O=C(CSc1nc2c(cc(N3C(=O)c4ccccc4C3=O)cc2)s1)N1CCOCC1	STK116024	STK116024;AKOS000640975;2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione;AG-205/36484053;SR-01000519922;SR-01000519922-1;BRD-K86545003-001-01-1;2-(2-{[2-(4-morpholinyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione;2-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione;2-(2-{[2-(MORPHOLIN-4-YL)-2-OXOETHYL]SULFANYL}-1,3-BENZOTHIAZOL-6-YL)-2,3-DIHYDRO-1H-ISOINDOLE-1,3-DIONE;2-{2-[(2-morpholino-2-oxoethyl)sulfanyl]-1,3-benzothiazol-6-yl}-1H-isoindole-1,3(2H)-dione;Row117286	439.066048	2.02134	positive	mcescaf	pluskal_nencka_mce_5000_O22_id
ZFQGZAUZVSSSJN-UHFFFAOYSA-N	ZFQGZAUZVSSSJN	O=C(c1cc2nsnc2cc1)N1CC(n2c(C3CC3)nc3ccccc32)C1	O=C(c1cc2nsnc2cc1)N1CC(n2c(C3CC3)nc3ccccc32)C1	2380068-13-1	2380068-13-1;5-[3-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)azetidine-1-carbonyl]-2,1,3-benzothiadiazole;AKOS040008323;2,1,3-Benzothiadiazol-5-yl-[3-(2-cyclopropylbenzimidazol-1-yl)azetidin-1-yl]methanone;Row88150	375.115381	2.6492400000000007	positive	mcescaf	pluskal_nencka_mce_5000_O22_id
ADCFYGFVBMGCSX-UHFFFAOYSA-N	ADCFYGFVBMGCSX	CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1	CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1	8'-CHLORO-1-(4-ETHOXYBENZOYL)-3',4'-DIHYDRO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-ONE	8'-CHLORO-1-(4-ETHOXYBENZOYL)-3',4'-DIHYDRO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-ONE;AKOS021797458	399.134969	2.574060000000001	both	mcescaf	pluskal_nencka_mce_5000_P3_id
LRBCKFRLIOEJKH-UHFFFAOYSA-N	LRBCKFRLIOEJKH	CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)CC1	CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)CC1	4-butyl-N-[5-(propylsulfonyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide	4-butyl-N-[5-(propylsulfonyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide;898643-71-5;4-butyl-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;4-butyl-N-(5-(propylsulfonyl)-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide;STK611282;STL010961;AKOS002330075;AKOS005546107;AO-022/43453219;4-butyl-N-[(2E)-5-(propylsulfonyl)-1,3,4-thiadiazol-2(3H)-ylidene]cyclohexanecarboxamide;Row192847	373.149384	3.168280000000001	both	mcescaf	pluskal_nencka_mce_5000_P3_id
QNVXIKWBFUSVPF-UHFFFAOYSA-N	QNVXIKWBFUSVPF	COc1c(OC)cc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1	COc1c(OC)cc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1	N-(3,4-DIMETHOXYPHENYL)-2-[3-OXO-7-(THIOMORPHOLIN-4-YL)-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIMIDIN-2-YL]ACETAMIDE	N-(3,4-DIMETHOXYPHENYL)-2-[3-OXO-7-(THIOMORPHOLIN-4-YL)-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIMIDIN-2-YL]ACETAMIDE;AKOS021857271	430.142324	0.0997400000000015	both	mcescaf	pluskal_nencka_mce_5000_P3_id
XUAQIPCBMORHTA-UHFFFAOYSA-N	XUAQIPCBMORHTA	COc1cc(-c2noc(CN(Cc3c(F)cccc3Cl)S(C)(=O)=O)n2)c(OC)cc1	COc1cc(-c2noc(CN(Cc3c(F)cccc3Cl)S(C)(=O)=O)n2)c(OC)cc1	N-(2-chloro-6-fluorobenzyl)-N-{[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanesulfonamide	N-(2-chloro-6-fluorobenzyl)-N-{[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanesulfonamide;STK600786;AKOS000450282;AO-022/43452416;N-[(2-chloro-6-fluorophenyl)methyl]-N-[[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide;Row192429	455.071798	2.09384	positive	mcescaf	pluskal_nencka_mce_5000_P3_id
NHLIGLKABCEYBB-UHFFFAOYSA-N	NHLIGLKABCEYBB	Cc1cc(=O)n(CC(=O)N(C)c2ccccc2)c(N2CCOCC2)n1	Cc1cc(=O)n(CC(=O)N(C)c2ccccc2)c(N2CCOCC2)n1	N-METHYL-2-[4-METHYL-2-(MORPHOLIN-4-YL)-6-OXO-1,6-DIHYDROPYRIMIDIN-1-YL]-N-PHENYLACETAMIDE	N-METHYL-2-[4-METHYL-2-(MORPHOLIN-4-YL)-6-OXO-1,6-DIHYDROPYRIMIDIN-1-YL]-N-PHENYLACETAMIDE;AKOS021817917	342.169191	1.1352799999999998	positive	mcescaf	pluskal_nencka_mce_5000_P3_id
OHSPLKLDTUQFKX-UHFFFAOYSA-N	OHSPLKLDTUQFKX	Cc1c(C)c(C(N)=O)c(NC(=S)NC(=O)c2ccco2)s1	Cc1c(C)c(C(N)=O)c(NC(=S)NC(=O)c2ccco2)s1	N-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide	N-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide;CBKinase1_004722;CBKinase1_017122;N-({[3-(aminocarbonyl)-4,5-dimethyl-2-thienyl]amino}carbonothioyl)-2-furamide;MLS000661982;CHEMBL1347613;HMS2653A24;STK120950;AKOS000495869;SMR000293248;AN-329/41573318;SR-01000269553;SR-01000269553-1;BRD-K19845271-001-01-2;2-{[(2-furoylamino)carbothioyl]amino}-4,5-dimethyl-3-thiophenecarboxamide;Row170586	323.039833	1.5841899999999995	negative	mcescaf	pluskal_nencka_mce_5000_P3_id
WYFYIMNVLLJBSV-UHFFFAOYSA-N	WYFYIMNVLLJBSV	O=C(NCC1CCCO1)c1cn(-c2cc(N3CCSCC3)ncn2)cn1	O=C(NCC1CCCO1)c1cn(-c2cc(N3CCSCC3)ncn2)cn1	N-[(OXOLAN-2-YL)METHYL]-1-[6-(THIOMORPHOLIN-4-YL)PYRIMIDIN-4-YL]-1H-IMIDAZOLE-4-CARBOXAMIDE	N-[(OXOLAN-2-YL)METHYL]-1-[6-(THIOMORPHOLIN-4-YL)PYRIMIDIN-4-YL]-1H-IMIDAZOLE-4-CARBOXAMIDE;HMS3563O01;AKOS021964676	374.152495	0.4989700000000001	both	mcescaf	pluskal_nencka_mce_5000_P3_id
HRUUAOBJZBVKNP-UHFFFAOYSA-N	HRUUAOBJZBVKNP	CCN1C(=O)C(O)(CC(=O)c2c(C)[nH]nc2C)c2ccccc21	CCN1C(=O)C(O)(CC(=O)c2c(C)[nH]nc2C)c2ccccc21	3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one	3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one;STK216870;AKOS001712057;AKOS022066800;CCG-121326;3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one;AK-778/43114781;3-[2-(3,5-DIMETHYL-1H-PYRAZOL-4-YL)-2-OXOETHYL]-1-ETHYL-3-HYDROXY-2,3-DIHYDRO-1H-INDOL-2-ONE;Row143640	313.142641	1.25419	both	mcescaf	pluskal_nencka_mce_5000_P3_id
NCJJWFBYFNJQPX-UHFFFAOYSA-N	NCJJWFBYFNJQPX	CCSc1ccc(C(=O)Nc2nc(-c3cnccc3)cs2)cc1	CCSc1ccc(C(=O)Nc2nc(-c3cnccc3)cs2)cc1	922823-27-6	922823-27-6;4-(ethylthio)-N-(4-(pyridin-3-yl)thiazol-2-yl)benzamide;4-(ethylsulfanyl)-N-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzamide;AKOS024666865;SR-01000914556;SR-01000914556-1;F2648-0047;4-ethylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide;Row79006	341.065654	3.6460500000000025	both	mcescaf	pluskal_nencka_mce_5000_P4_id
SBJMIUMYVKUWDE-UHFFFAOYSA-N	SBJMIUMYVKUWDE	CC(NC(=O)C1(c2ccccc2)CCCC1)C1COc2ccccc2O1	CC(NC(=O)C1(c2ccccc2)CCCC1)C1COc2ccccc2O1	N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-phenylcyclopentanecarboxamide	N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-phenylcyclopentanecarboxamide;N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-phenylcyclopentane-1-carboxamide;331661-45-1;Oprea1_465619;Oprea1_481738;SCHEMBL3484707;HMS3428B15;STL552713;AKOS001643658;AKOS021609145;CCG-109356;AG-690/09300058;SR-01000467078;SR-01000467078-1;Row123119	351.183444	2.863570000000002	positive	mcescaf	pluskal_nencka_mce_5000_P4_id
KJXODPDOVUZZIB-UHFFFAOYSA-N	KJXODPDOVUZZIB	CSc1nc2c(SC(C)C2)c(=O)n1-c1cc(C)cc(C)c1	CSc1nc2c(SC(C)C2)c(=O)n1-c1cc(C)cc(C)c1	862825-47-6	862825-47-6;3-(3,5-dimethylphenyl)-6-methyl-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one;3-(3,5-dimethylphenyl)-6-methyl-2-(methylsulfanyl)-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one;AKOS024587600;3-(3,5-dimethylphenyl)-6-methyl-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;SR-01000007720;SR-01000007720-1;F0612-0670;Row81838	318.086055	3.9376700000000016	positive	mcescaf	pluskal_nencka_mce_5000_P4_id
MJMJSSRREHEGIQ-UHFFFAOYSA-N	MJMJSSRREHEGIQ	O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1	O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1	N-[6-(1-piperidinyl)-4-pyrimidinyl]-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea	N-[6-(1-piperidinyl)-4-pyrimidinyl]-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea;HMS1659N17;AKOS002386475;1-(6-piperidin-1-ylpyrimidin-4-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea;AP-906/42709683;Z415678178;Row223774	409.136174	1.58986	positive	mcescaf	pluskal_nencka_mce_5000_P4_id
ONBWYZGZQILEDQ-UHFFFAOYSA-N	ONBWYZGZQILEDQ	CC1Cc2c(S1)c(=O)n(C)c(SCC(=O)NCC1CCCO1)n2	CC1Cc2c(S1)c(=O)n(C)c(SCC(=O)NCC1CCCO1)n2	688353-43-7	688353-43-7;2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide;2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide;2-({3,6-dimethyl-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide;MLS001167235;CHEMBL1889850;HMS2993A08;AKOS024587369;SMR000805976;AB00669800-01;SR-01000007704;SR-01000007704-1;F0612-0037;Row65095	355.102434	1.83346	positive	mcescaf	pluskal_nencka_mce_5000_P4_id
RNOKSUMZYXFGKO-UHFFFAOYSA-N	RNOKSUMZYXFGKO	CCc1ccccc1NC(=NS(=O)(=O)c1ccccc1)C(F)(F)F	CCc1ccccc1NC(=NS(=O)(=O)c1ccccc1)C(F)(F)F	ZINC04371756	ZINC04371756;N'-(benzenesulfonyl)-N-(2-ethylphenyl)-2,2,2-trifluoroethanimidamide;Row223888	356.080633	3.467270000000002	negative	mcescaf	pluskal_nencka_mce_5000_P4_id
BZRCURRUEUQWOD-UHFFFAOYSA-N	BZRCURRUEUQWOD	O=C(CCC1CCCC1)NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1	O=C(CCC1CCCC1)NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1	1049415-65-7	1049415-65-7;3-cyclopentyl-N-(3-((4-(4-fluorophenyl)piperazin-1-yl)sulfonyl)propyl)propanamide;3-cyclopentyl-N-(3-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}propyl)propanamide;3-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]propanamide;AKOS024503185;VU0639114-1;F5253-0155;Row89487	425.214841	2.373590000000001	both	mcescaf	pluskal_nencka_mce_5000_P4_id
METJVLVNMRGPAL-UHFFFAOYSA-N	METJVLVNMRGPAL	COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1	COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1	4-methoxy-N-(3-{[(4-methoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)benzamide	4-methoxy-N-(3-{[(4-methoxybenzoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)benzamide;Oprea1_190315;AK-968/13027184;STK440998;AKOS001057409;AKOS016881316;4-methoxy-N-[[5-[(4-methoxybenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide;Z56969420;4-methoxy-N-[3-({[(4-methoxyphenyl)carbonyl]amino}methyl)-3,5,5-trimethylcyclohexyl]benzamide;Row152888	438.251858	3.414360000000002	both	mcescaf	pluskal_nencka_mce_5000_P4_id
KFZUKRIIYKNSCD-UHFFFAOYSA-N	KFZUKRIIYKNSCD	O=C(Nc1nnc(SCCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)C1CC1	O=C(Nc1nnc(SCCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)C1CC1	1021253-43-9	1021253-43-9;N-(6-((4-(4-benzylpiperidin-1-yl)-4-oxobutyl)thio)pyridazin-3-yl)cyclopropanecarboxamide;N-(6-{[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]sulfanyl}pyridazin-3-yl)cyclopropanecarboxamide;N-[6-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]cyclopropanecarboxamide;AKOS024502540;VU0638704-1;F5248-0466;Row89472	438.208947	3.635370000000002	both	mcescaf	pluskal_nencka_mce_5000_P5_id
FDRFCIYVAZMJPB-DVSPJEKPSA-N	FDRFCIYVAZMJPB	COC1=CC(=O)OC1C1(c2ccccc2)OCC(c2ccccc2)N1S(=O)(=O)c1ccccc1	COC1=CC(=O)O[C@H]1[C@]1(c2ccccc2)OCC(c2ccccc2)N1S(=O)(=O)c1ccccc1	Row105168	Row105168	477.124608	3.5400700000000027	missing	mcescaf	pluskal_nencka_mce_5000_P5_id
JFUWHICASSDUFC-UHFFFAOYSA-N	JFUWHICASSDUFC	CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1	CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1	1021109-48-7	1021109-48-7;2-ethyl-N-(2-((6-((6-methylpyridin-2-yl)amino)pyridazin-3-yl)amino)ethyl)butanamide;2-ethyl-N-[2-({6-[(6-methylpyridin-2-yl)amino]pyridazin-3-yl}amino)ethyl]butanamide;2-ethyl-N-[2-[[6-[(6-methylpyridin-2-yl)amino]pyridazin-3-yl]amino]ethyl]butanamide;AKOS024501971;VU0638303-1;SR-01000921450;SR-01000921450-1;F5233-0008;Row85685	342.216809	1.69138	both	mcescaf	pluskal_nencka_mce_5000_P5_id
NZONLKUIWJQSLI-UHFFFAOYSA-N	NZONLKUIWJQSLI	Cc1cc(N(CC(=O)Nc2cnccc2)S(C)(=O)=O)c(C)cc1	Cc1cc(N(CC(=O)Nc2cnccc2)S(C)(=O)=O)c(C)cc1	2-[2,5-dimethyl(methylsulfonyl)anilino]-N-(3-pyridinyl)acetamide	2-[2,5-dimethyl(methylsulfonyl)anilino]-N-(3-pyridinyl)acetamide;Oprea1_240323;2-(2,5-dimethyl-N-methylsulfonylanilino)-N-pyridin-3-ylacetamide;STK026071;AKOS000388113;AN-989/42063517;N~2~-(2,5-dimethylphenyl)-N~2~-(methylsulfonyl)-N-pyridin-3-ylglycinamide;Row191248	333.114712	1.2325	both	mcescaf	pluskal_nencka_mce_5000_P5_id
HVIJQZIXODPYMO-UHFFFAOYSA-N	HVIJQZIXODPYMO	CN1C(=O)C2CN(Cc3nnc(C(F)(F)F)o3)CC2C1=O	CN1C(=O)C2CN(Cc3nnc(C(F)(F)F)o3)CC2C1=O	2415534-80-2	2415534-80-2;2-methyl-5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione;AKOS040725453;2-Methyl-5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;Row57627	304.078325	0.0255799999999999	missing	mcescaf	pluskal_nencka_mce_5000_P5_id
YCEKHGUOUUFNDI-UHFFFAOYSA-N	YCEKHGUOUUFNDI	CCOC(=O)CCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1	CCOC(=O)CCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1	2034601-67-5	2034601-67-5;ethyl 4-(4-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)piperidin-1-yl)-4-oxobutanoate;ethyl 4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-4-oxobutanoate;ethyl 4-{4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]piperidin-1-yl}-4-oxobutanoate;AKOS032460650;F6529-0764;Row60477	378.15149	1.95258	positive	mcescaf	pluskal_nencka_mce_5000_P5_id
WOYUPMPZEWJBNB-UHFFFAOYSA-N	WOYUPMPZEWJBNB	Cc1nnc(Sc2c3ccc(C(F)(F)F)cc3ncc2)s1	Cc1nnc(Sc2c3ccc(C(F)(F)F)cc3ncc2)s1	4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(trifluoromethyl)quinoline	4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(trifluoromethyl)quinoline;AI-204/31700028;2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole;Row138901	327.011174	3.8108600000000017	positive	mcescaf	pluskal_nencka_mce_5000_P5_id
QAXNTVZEHKCCAG-UHFFFAOYSA-N	QAXNTVZEHKCCAG	O=C(NCc1ccc(-c2cocc2)cc1)c1ccc(Br)o1	O=C(NCc1ccc(-c2cocc2)cc1)c1ccc(Br)o1	5-bromo-N-(4-(furan-3-yl)benzyl)furan-2-carboxamide	5-bromo-N-(4-(furan-3-yl)benzyl)furan-2-carboxamide;2034297-30-6;5-bromo-N-{[4-(furan-3-yl)phenyl]methyl}furan-2-carboxamide;5-bromo-N-[[4-(furan-3-yl)phenyl]methyl]furan-2-carboxamide;AKOS026696082;F6539-3208;Row85000	345.000055	3.7426600000000025	positive	mcescaf	pluskal_nencka_mce_5000_P5_id
OFKMKIXESIDUAX-UHFFFAOYSA-N	OFKMKIXESIDUAX	CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1	CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1	1448132-45-3	1448132-45-3;1-(4-(methylsulfonyl)piperidin-1-yl)-2-phenylbutan-1-one;1-(4-METHANESULFONYLPIPERIDIN-1-YL)-2-PHENYLBUTAN-1-ONE;F6435-1482;AKOS024558139;1-(4-methylsulfonylpiperidin-1-yl)-2-phenylbutan-1-one;Row64850	309.139865	2.16109	positive	mcescaf	pluskal_nencka_mce_5000_P6_id
LRVZJWNFOAJVOH-UHFFFAOYSA-N	LRVZJWNFOAJVOH	Cc1c(S(=O)(=O)N2CC(Cn3ccnn3)C2)ccc(F)c1	Cc1c(S(=O)(=O)N2CC(Cn3ccnn3)C2)ccc(F)c1	2320463-94-1	2320463-94-1;1-{[1-(4-fluoro-2-methylbenzenesulfonyl)azetidin-3-yl]methyl}-1H-1,2,3-triazole;CHEMBL4920802;AKOS039845044;1-[[1-(4-Fluoro-2-methylphenyl)sulfonylazetidin-3-yl]methyl]triazole;Row65602	310.089975	0.8835999999999996	both	mcescaf	pluskal_nencka_mce_5000_P6_id
XXNOYGPYEUWBSP-UHFFFAOYSA-N	XXNOYGPYEUWBSP	COC(CNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)c1cscc1	COC(CNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)c1cscc1	1448133-84-3	1448133-84-3;N-(2-methoxy-2-(thiophen-3-yl)ethyl)-1-(4-(trifluoromethyl)phenyl)methanesulfonamide;N-[2-METHOXY-2-(THIOPHEN-3-YL)ETHYL]-1-[4-(TRIFLUOROMETHYL)PHENYL]METHANESULFONAMIDE;AKOS024557188;F6420-0335;N-(2-methoxy-2-thiophen-3-ylethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide;Row75594	379.05237	3.409870000000001	negative	mcescaf	pluskal_nencka_mce_5000_P6_id
HKDGPPMPQLGNPW-UHFFFAOYSA-N	HKDGPPMPQLGNPW	CCOc1ccccc1C(=O)NCCn1nc(-c2ccncc2)c2c1CCCC2	CCOc1ccccc1C(=O)NCCn1nc(-c2ccncc2)c2c1CCCC2	1797258-82-2	1797258-82-2;2-ethoxy-N-(2-(3-(pyridin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)benzamide;2-ethoxy-N-{2-[3-(pyridin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethyl}benzamide;AKOS024561880;F6439-0464;2-ethoxy-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide;Row78167	390.205576	2.646040000000001	positive	mcescaf	pluskal_nencka_mce_5000_P6_id
RWEFQCTWRJNPCK-UHFFFAOYSA-N	RWEFQCTWRJNPCK	Cc1cc2ccccc2n1CCNC(=O)CN1CCN(c2cc3c(cc2)OCCO3)C1=O	Cc1cc2ccccc2n1CCNC(=O)CN1CCN(c2cc3c(cc2)OCCO3)C1=O	1286718-11-3	1286718-11-3;2-(3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-oxoimidazolidin-1-yl)-N-(2-(2-methyl-1H-indol-1-yl)ethyl)acetamide;2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoimidazolidin-1-yl]-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide;AKOS024518750;VU0520651-1;SR-01000924772;SR-01000924772-1;F5788-4006;2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoimidazolidin-1-yl]-N-[2-(2-methylindol-1-yl)ethyl]acetamide;Row89362	434.195405	0.990760000000001	both	mcescaf	pluskal_nencka_mce_5000_P6_id
YBLVCFLGRKUQIC-UHFFFAOYSA-N	YBLVCFLGRKUQIC	O=C(NCCn1ccc(-c2ccccn2)n1)c1noc(C2CC2)c1	O=C(NCCn1ccc(-c2ccccn2)n1)c1noc(C2CC2)c1	1448134-05-1	1448134-05-1;5-cyclopropyl-N-(2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)isoxazole-3-carboxamide;5-cyclopropyl-N-{2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]ethyl}-1,2-oxazole-3-carboxamide;AKOS024562446;F6439-4423;5-cyclopropyl-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide;Row73986	323.138225	1.7510599999999996	positive	mcescaf	pluskal_nencka_mce_5000_P6_id
VBZOUYVFGWKABU-UHFFFAOYSA-N	VBZOUYVFGWKABU	Cc1c(C(=O)N2CCN(C3=NN=C(c4ccccc4)CS3)CC2)snn1	Cc1c(C(=O)N2CCN(C3=NN=C(c4ccccc4)CS3)CC2)snn1	1351591-47-3	"1351591-47-3;Row70680;(4-methyl-1,2,3-thiadiazol-5-yl)(4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl)methanone hydrochloride;""(4-methylthiadiazol-5-yl)-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]methanone;hydrochloride"";2-[4-(4-METHYL-1,2,3-THIADIAZOLE-5-CARBONYL)PIPERAZIN-1-YL]-5-PHENYL-6H-1,3,4-THIADIAZINE HYDROCHLORIDE;AKOS026686016;VU0521113-1;F5792-0428"	386.098351	1.94729	both	mcescaf	pluskal_nencka_mce_5000_P6_id
VAMIFDFMQWDUPS-UHFFFAOYSA-N	VAMIFDFMQWDUPS	O=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)C1CC1	O=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)C1CC1	1797293-79-8	1797293-79-8;N-(2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)cyclopropanecarboxamide;N-{2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethyl}cyclopropanecarboxamide;F6439-1153;AKOS024561960;N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]cyclopropanecarboxamide;Row61154	301.140197	2.1427700000000005	positive	mcescaf	pluskal_nencka_mce_5000_P6_id
FZAIGGDMYNJQRZ-UHFFFAOYSA-N	FZAIGGDMYNJQRZ	CC(C)c1nccn1CC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1	CC(C)c1nccn1CC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1	1334372-90-5	1334372-90-5;1-methanesulfonyl-4-(4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}piperidine-1-carbonyl)piperidine;AKOS024519530;VU0521345-1;F5822-0963;(4-((2-isopropyl-1H-imidazol-1-yl)methyl)piperidin-1-yl)(1-(methylsulfonyl)piperidin-4-yl)methanone;Row71958	396.219512	1.86199	both	mcescaf	pluskal_nencka_mce_5000_P7_id
QLMCHVHXMLXBOQ-UHFFFAOYSA-N	QLMCHVHXMLXBOQ	COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1	COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1	1448125-91-4	1448125-91-4;1-(3-methoxyphenyl)-3-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)urea;1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea;1-(3-methoxyphenyl)-3-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}urea;AKOS024562571;F6439-4937;Row72823	328.11471	1.83447	negative	mcescaf	pluskal_nencka_mce_5000_P7_id
HHJPKVIAWUTEHX-UHFFFAOYSA-N	HHJPKVIAWUTEHX	CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1	CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1	N-tert-butyl-1-[(1,1-dioxo-1lambda6-thian-4-yl)methyl]pyrrolidine-3-carboxamide	N-tert-butyl-1-[(1,1-dioxo-1lambda6-thian-4-yl)methyl]pyrrolidine-3-carboxamide;2640844-06-8;AKOS040724339;F6752-7683;Row92341	316.182064	1.0478000000000005	both	mcescaf	pluskal_nencka_mce_5000_P7_id
SVEITPQNCDXZDC-UHFFFAOYSA-N	SVEITPQNCDXZDC	CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1	CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1	2034542-72-6	2034542-72-6;N-((4-(dimethylamino)-6-morpholino-1,3,5-triazin-2-yl)methyl)cyclohexanecarboxamide;N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]cyclohexanecarboxamide;N-{[4-(dimethylamino)-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]methyl}cyclohexanecarboxamide;AKOS026688127;F6438-3755;Row61021	348.227374	0.1547700000000005	positive	mcescaf	pluskal_nencka_mce_5000_P7_id
VEHORCUNEBEXNN-UHFFFAOYSA-N	VEHORCUNEBEXNN	CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2n1	CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2n1	ethyl 5-(2-thienyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate	ethyl 5-(2-thienyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate;CBMicro_014614;MLS000686489;CHEMBL1406185;HMS2519N04;SMSF0013325;STK342990;AKOS002075317;CB12290;ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate;SMR000268146;BIM-0014546.P001;AG-219/37149083;SR-01000551332;SR-01000551332-1;ethyl 5-(thiophen-2-yl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate;ETHYL 5-(THIOPHEN-2-YL)-7-(TRIFLUOROMETHYL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLATE;Row119198	342.039831	2.344650000000001	positive	mcescaf	pluskal_nencka_mce_5000_P7_id
VMRSSLNAYAZUQW-UHFFFAOYSA-N	VMRSSLNAYAZUQW	CCCCOc1ccc(C(=O)NCCn2ccn3nccc23)cc1	CCCCOc1ccc(C(=O)NCCn2ccn3nccc23)cc1	1797225-62-7	1797225-62-7;N-(2-(1H-imidazo[1,2-b]pyrazol-1-yl)ethyl)-4-butoxybenzamide;4-butoxy-N-(2-{1H-pyrazolo[1,5-a]imidazol-1-yl}ethyl)benzamide;AKOS024562914;F6439-7427;4-butoxy-N-(2-imidazo[1,2-b]pyrazol-1-ylethyl)benzamide;Row77015	326.174276	2.01337	both	mcescaf	pluskal_nencka_mce_5000_P7_id
LEJFMCXRFONKTP-UHFFFAOYSA-N	LEJFMCXRFONKTP	Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1	Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1	1171015-92-1	1171015-92-1;N-(1,5-dimethyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-2,5-dimethylfuran-3-carboxamide;N-{1,5-dimethyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-3-yl}-2,5-dimethylfuran-3-carboxamide;AKOS024515087;VU0648490-1;F5599-0050;N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl)-2,5-dimethylfuran-3-carboxamide;Row62726	302.13789	1.0328799999999998	both	mcescaf	pluskal_nencka_mce_5000_P7_id
KBOPSZXFFWSMPA-UHFFFAOYSA-N	KBOPSZXFFWSMPA	O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1	O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1	1448034-04-5	1448034-04-5;N-[1-(1,3-THIAZOL-2-YL)PIPERIDIN-4-YL]-1H-INDOLE-6-CARBOXAMIDE;N-(1-(thiazol-2-yl)piperidin-4-yl)-1H-indole-6-carboxamide;AKOS024567030;F6446-0769;Row73587	326.120132	2.15946	negative	mcescaf	pluskal_nencka_mce_5000_P7_id
UYCPOBXCNRFFLE-UHFFFAOYSA-N	UYCPOBXCNRFFLE	O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1	O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1	N-PHENYL-6-{4-[4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL]-1H-IMIDAZOL-1-YL}PYRIMIDIN-4-AMINE	N-PHENYL-6-{4-[4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL]-1H-IMIDAZOL-1-YL}PYRIMIDIN-4-AMINE;AKOS021978445	427.186906	0.7717499999999997	both	mcescaf	pluskal_nencka_mce_5000_P8_id
AGZHGMHCHUYXPK-UHFFFAOYSA-N	AGZHGMHCHUYXPK	COc1c(OC)cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1	COc1c(OC)cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1	1-[(3,4-dimethoxyphenyl)sulfonyl]-2-(naphthylmethyl)-2-imidazoline	1-[(3,4-dimethoxyphenyl)sulfonyl]-2-(naphthylmethyl)-2-imidazoline;873587-87-2;1-(3,4-dimethoxyphenyl)sulfonyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole;AKOS001288087;AF-399/43302379;Z199510898;1-[(3,4-dimethoxyphenyl)sulfonyl]-2-(1-naphthylmethyl)-4,5-dihydro-1H-imidazole;Row113742	410.130028	1.98654	positive	mcescaf	pluskal_nencka_mce_5000_P8_id
KDYVVSGBDZYRSX-UHFFFAOYSA-N	KDYVVSGBDZYRSX	CC(C)c1nc(S(=O)(=O)NCC(c2ccco2)n2cccn2)cn1C	CC(C)c1nc(S(=O)(=O)NCC(c2ccco2)n2cccn2)cn1C	2034593-97-8	2034593-97-8;N-(2-(furan-2-yl)-2-(1H-pyrazol-1-yl)ethyl)-2-isopropyl-1-methyl-1H-imidazole-4-sulfonamide;N-[2-(furan-2-yl)-2-(1H-pyrazol-1-yl)ethyl]-1-methyl-2-(propan-2-yl)-1H-imidazole-4-sulfonamide;AKOS032459815;F6519-6027;N-[2-(furan-2-yl)-2-pyrazol-1-ylethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide;Row83813	363.136511	1.6834700000000002	positive	mcescaf	pluskal_nencka_mce_5000_P8_id
ODZSGOYHVGISHZ-UHFFFAOYSA-N	ODZSGOYHVGISHZ	O=C1OCCN1c1nnc(Sc2ncc(C(F)(F)F)cc2)s1	O=C1OCCN1c1nnc(Sc2ncc(C(F)(F)F)cc2)s1	3-(5-{[5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,3-oxazolidin-2-one	3-(5-{[5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,3-oxazolidin-2-one;AI-204/31758035;3-[5-[5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-oxazolidin-2-one;Row139291	347.996252	2.408360000000001	positive	mcescaf	pluskal_nencka_mce_5000_P8_id
QROZEDYVCZKVCG-UHFFFAOYSA-N	QROZEDYVCZKVCG	CCSc1cccc(C(=O)Nc2cc3c(cc2)nc(C)s3)c1	CCSc1cccc(C(=O)Nc2cc3c(cc2)nc(C)s3)c1	898459-23-9	898459-23-9;3-(ethylthio)-N-(2-methylbenzo[d]thiazol-6-yl)benzamide;3-ethylsulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide;3-(ethylsulfanyl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide;AKOS024666680;F2647-0008;Row95093	328.070405	3.942560000000003	both	mcescaf	pluskal_nencka_mce_5000_P8_id
XEXHGEJPMCPPEM-UHFFFAOYSA-N	XEXHGEJPMCPPEM	COc1c(OC)c(OC)c(CN2CCN(C(=O)Cn3c(C)ccc3C)CC2)cc1	COc1c(OC)c(OC)c(CN2CCN(C(=O)Cn3c(C)ccc3C)CC2)cc1	2-(2,5-dimethyl-1H-pyrrol-1-yl)-1-[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]ethanone	2-(2,5-dimethyl-1H-pyrrol-1-yl)-1-[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]ethanone;EiM08-40196;STL492922;AKOS032421590;AO-022/43512720;1-[(2,5-dimethyl-1H-pyrrol-1-yl)acetyl]-4-(2,3,4-trimethoxybenzyl)piperazine;2-(2,5-dimethylpyrrol-1-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone;Row193985	401.231456	0.9237800000000024	positive	mcescaf	pluskal_nencka_mce_5000_P8_id
WVVOKTRHKOJAHU-UHFFFAOYSA-N	WVVOKTRHKOJAHU	CC(C)(C)NC(=O)NCC(c1ccco1)N1CCc2ccccc21	CC(C)(C)NC(=O)NCC(c1ccco1)N1CCc2ccccc21	898458-06-5	898458-06-5;1-(tert-butyl)-3-(2-(furan-2-yl)-2-(indolin-1-yl)ethyl)urea;1-tert-butyl-3-[2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]urea;3-tert-butyl-1-[2-(2,3-dihydro-1H-indol-1-yl)-2-(furan-2-yl)ethyl]urea;AKOS024667328;SR-01000914626;SR-01000914626-1;F2659-0003;Row85514	327.194677	2.991070000000001	both	mcescaf	pluskal_nencka_mce_5000_P8_id
UZPDAJPPHSACNZ-UHFFFAOYSA-N	UZPDAJPPHSACNZ	Cc1n[nH]c(=O)n1-c1cc(OC(C)C)c(Cl)cc1Cl	Cc1n[nH]c(=O)n1-c1cc(OC(C)C)c(Cl)cc1Cl	Row142548	Row142548	301.038482	3.155780000000002	positive	mcescaf	pluskal_nencka_mce_5000_P8_id
JQXBITDPNOSNFH-UHFFFAOYSA-N	JQXBITDPNOSNFH	Cc1c(NC(=O)C2CCCO2)c(=O)n2c(C)c(C)sc2n1	Cc1c(NC(=O)C2CCCO2)c(=O)n2c(C)c(C)sc2n1	1021074-15-6	1021074-15-6;N-(2,3,7-trimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)tetrahydrofuran-2-carboxamide;N-{2,3,7-trimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}oxolane-2-carboxamide;AKOS024502390;F5243-1170;N-(2,3,7-trimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)oxolane-2-carboxamide;Row63520	307.099062	1.9396999999999995	positive	mcescaf	pluskal_nencka_mce_5000_P9_id
CRXZHIVYFWAKAR-UHFFFAOYSA-N	CRXZHIVYFWAKAR	COC(=O)c1ccc(CSc2c(C#N)c(C)cc(C(F)F)n2)o1	COC(=O)c1ccc(CSc2c(C#N)c(C)cc(C(F)F)n2)o1	methyl 5-({[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanyl}methyl)-2-furoate	methyl 5-({[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanyl}methyl)-2-furoate;MLS001180717;CHEMBL1885611;HMS2795C23;STK964549;AKOS003793994;methyl 5-[[3-cyano-6-(difluoromethyl)-4-methylpyridin-2-yl]sulfanylmethyl]furan-2-carboxylate;SMR000476775;EU-0083431;METHYL 5-({[3-CYANO-6-(DIFLUOROMETHYL)-4-METHYL-2-PYRIDYL]SULFANYL}METHYL)-2-FUROATE;methyl 5-({[3-cyano-6-(difluoromethyl)-4-methylpyridin-2-yl]sulfanyl}methyl)furan-2-carboxylate;Row155404	338.05367	3.4896400000000023	positive	mcescaf	pluskal_nencka_mce_5000_P9_id
HWHXWJZSMRNCPF-UHFFFAOYSA-N	HWHXWJZSMRNCPF	CCOc1ccc(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4c(ccs4)n3c2=O)cc1	CCOc1ccc(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4c(ccs4)n3c2=O)cc1	CHEMBL4522417	CHEMBL4522417;1358067-68-1;11-[2-(4-ethoxyphenyl)-2-oxoethyl]-8-(3-methylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione;AKOS021629990;F3411-7204;2-(2-(4-ethoxyphenyl)-2-oxoethyl)-4-isopentylthieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidine-1,5(2H,4H)-dione;2-[2-(4-ETHOXYPHENYL)-2-OXOETHYL]-4-ISOPENTYL-2,4-DIHYDROTHIENO[2,3-E][1,2,4]TRIAZOLO[4,3-A]PYRIMIDINE-1,5-DIONE;Row92599	440.151826	3.840130000000003	positive	mcescaf	pluskal_nencka_mce_5000_P9_id
YRQAAFSLEDBOMM-UHFFFAOYSA-N	YRQAAFSLEDBOMM	COc1cc(-c2nc3c(c(C(F)(F)F)c2)c2c(s3)c(=O)cc(O)[nH]2)c(OC)cc1	COc1cc(-c2nc3c(c(C(F)(F)F)c2)c2c(s3)c(=O)cc(O)[nH]2)c(OC)cc1	Row164499	Row164499	422.054813	2.7674900000000004	both	mcescaf	pluskal_nencka_mce_5000_P9_id
AUVGBBXFZLPNQT-UHFFFAOYSA-N	AUVGBBXFZLPNQT	Cn1c(=O)c2c(ccs2)n2c(SCc3cc(Br)ccc3)nnc12	Cn1c(=O)c2c(ccs2)n2c(SCc3cc(Br)ccc3)nnc12	1190001-46-7	1190001-46-7;1-((3-bromobenzyl)thio)-4-methylthieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one;12-[(3-bromophenyl)methylsulfanyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one;12-{[(3-bromophenyl)methyl]sulfanyl}-8-methyl-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9,11-tetraen-7-one;HMS3488D18;AKOS004959825;F3411-6544;1-[(3-BROMOBENZYL)SULFANYL]-4-METHYLTHIENO[2,3-E][1,2,4]TRIAZOLO[4,3-A]PYRIMIDIN-5(4H)-ONE;Row86494	405.955765	3.792040000000002	positive	mcescaf	pluskal_nencka_mce_5000_P9_id
JAGLTWFRNXPOBF-UHFFFAOYSA-N	JAGLTWFRNXPOBF	CC(C)COC(=O)Nc1nnc(Sc2c(Cl)cc(C(F)(F)F)cn2)s1	CC(C)COC(=O)Nc1nnc(Sc2c(Cl)cc(C(F)(F)F)cn2)s1	isobutyl 5-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-1,3,4-thiadiazol-2-ylcarbamate	isobutyl 5-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-1,3,4-thiadiazol-2-ylcarbamate;AI-204/31756016;2-methylpropyl N-[5-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate;Row139265	412.00423	4.309660000000002	both	mcescaf	pluskal_nencka_mce_5000_P9_id
CEIAIGNXWBXEOT-UHFFFAOYSA-N	CEIAIGNXWBXEOT	COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1	COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1	N-(2-METHOXYETHYL)-7-METHYL-4-OXO-4H,5H-[1,2,3]TRIAZOLO[1,5-A]QUINOXALINE-3-CARBOXAMIDE	N-(2-METHOXYETHYL)-7-METHYL-4-OXO-4H,5H-[1,2,3]TRIAZOLO[1,5-A]QUINOXALINE-3-CARBOXAMIDE;CHEMBL4892733;AKOS021918090	301.117489	0.40326	both	mcescaf	pluskal_nencka_mce_5000_P9_id
JUUFWZYEVOYPBL-UHFFFAOYSA-N	JUUFWZYEVOYPBL	Cc1nn(-c2nc(SC(F)F)c(Cl)cc2Cl)c(=O)n1C(F)F	Cc1nn(-c2nc(SC(F)F)c(Cl)cc2Cl)c(=O)n1C(F)F	Row142538	Row142538	375.95755	4.30118	missing	mcescaf	pluskal_nencka_mce_5000_P9_id
BGJOLTPQCVOSCR-UHFFFAOYSA-N	BGJOLTPQCVOSCR	Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1	Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1	N-(4-chloro-2-methylphenyl)-N-[2-(2-cycloheptylidenehydrazino)-2-oxoethyl]benzenesulfonamide	N-(4-chloro-2-methylphenyl)-N-[2-(2-cycloheptylidenehydrazino)-2-oxoethyl]benzenesulfonamide;STL570579;AKOS037626799;2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(cycloheptylideneamino)acetamide;AG-205/33688007;N-(4-chloro-2-methylphenyl)-N-[2-(2-cycloheptylidenehydrazinyl)-2-oxoethyl]benzenesulfonamide (non-preferred name);Row117089	447.13834	4.126790000000003	both	mcescaf	pluskal_nencka_mce_5000_P10_id
KVQRQIURVILDFG-UHFFFAOYSA-N	KVQRQIURVILDFG	O=C1CSC(N2CCN(c3cc(Cl)c(Cl)cc3)CC2)=N1	O=C1CSC(N2CCN(c3cc(Cl)c(Cl)cc3)CC2)=N1	2-[4-(3,4-dichlorophenyl)-1-piperazinyl]-1,3-thiazol-4(5H)-one	2-[4-(3,4-dichlorophenyl)-1-piperazinyl]-1,3-thiazol-4(5H)-one;AG-401/43339484;SCHEMBL23657745;AKOS024386150;2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one;Row120153	329.015638	2.3641900000000007	positive	mcescaf	pluskal_nencka_mce_5000_P10_id
JWHMBBQTADOKQU-UHFFFAOYSA-N	JWHMBBQTADOKQU	CC1(C)CC(=O)C(N)=C(N2CCN(C3=C(N)C(=O)CC(C)(C)C3)CC2)C1	CC1(C)CC(=O)C(N)=C(N2CCN(C3=C(N)C(=O)CC(C)(C)C3)CC2)C1	AKOS024350510	AKOS024350510;2-amino-3-[4-(2-amino-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one;2-amino-3-[4-(2-amino-5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)-1-piperazinyl]-5,5-dimethyl-2-cyclohexen-1-one;Row139669	360.252526	1.7227999999999997	missing	mcescaf	pluskal_nencka_mce_5000_P10_id
FLXDKBNUHWAQLZ-UHFFFAOYSA-N	FLXDKBNUHWAQLZ	CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)C1(O)C(F)(F)F	CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)C1(O)C(F)(F)F	ethyl 6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)hexahydro-5-pyrimidinecarboxylate	ethyl 6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)hexahydro-5-pyrimidinecarboxylate;STL090966;AKOS002378613;ethyl 6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate;AF-399/40756975;ethyl 6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)hexahydropyrimidine-5-carboxylate;Row111822	436.145736	0.39676	both	mcescaf	pluskal_nencka_mce_5000_P10_id
ZBNCKFXVKKEOAN-UHFFFAOYSA-N	ZBNCKFXVKKEOAN	COC(=O)c1cc2c(cc1)S(=O)(=O)N(c1ccc(F)cc1)C(=O)N2C	COC(=O)c1cc2c(cc1)S(=O)(=O)N(c1ccc(F)cc1)C(=O)N2C	2640946-18-3	2640946-18-3;methyl 2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-3,4-dihydro-2H-1??,2,4-benzothiadiazine-6-carboxylate;AKOS040871103;methyl 2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-3,4-dihydro-2H-1?????,2,4-benzothiadiazine-6-carboxylate;Row88866	364.052921	1.45346	missing	mcescaf	pluskal_nencka_mce_5000_P10_id
ISKFJUFXLZRJSF-UHFFFAOYSA-N	ISKFJUFXLZRJSF	CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O	CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O	1115925-69-3	1115925-69-3;N-(5-chloro-2-methylphenyl)-2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide;AKOS002143913;VU0621612-1;F3406-1996;N-(5-chloro-2-methylphenyl)-2-(5,7-dioxo-6-propyl-2-(pyrrolidin-1-yl)-6,7-dihydrothiazolo[4,5-d]pyrimidin-4(5H)-yl)acetamide;Row86734	461.128838	3.7858500000000026	both	mcescaf	pluskal_nencka_mce_5000_P10_id
UVAMVNMRZJAIJL-UHFFFAOYSA-N	UVAMVNMRZJAIJL	CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1	CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1	2-(ethylsulfanyl)-3-(4-methylcyclohexyl)-3,4-dihydroquinazolin-4-one	2-(ethylsulfanyl)-3-(4-methylcyclohexyl)-3,4-dihydroquinazolin-4-one;2640977-89-3;AKOS040727778;F6782-4454;Row80909	302.145284	4.623160000000004	positive	mcescaf	pluskal_nencka_mce_5000_P10_id
NCESJNYYKFCKMS-UHFFFAOYSA-N	NCESJNYYKFCKMS	CC(C)(C)OC(=O)N1CCC(CC(=O)N2C3CCC2CC(n2cncn2)C3)CC1	CC(C)(C)OC(=O)N1CCC(CC(=O)N2C3CCC2CC(n2cncn2)C3)CC1	2320683-69-8	2320683-69-8;tert-butyl 4-(2-((1R,5S)-3-(1H-1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 4-{2-oxo-2-[3-(1H-1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}piperidine-1-carboxylate;AKOS040702543;F6549-7709;tert-butyl 4-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate;Row77136	403.25834	3.009800000000002	positive	mcescaf	pluskal_nencka_mce_5000_P10_id
PUPQFOJAXRLIPK-UHFFFAOYSA-N	PUPQFOJAXRLIPK	Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C	Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C	tert-butyl N-{1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyrazin-2-yl]piperidin-4-yl}carbamate	tert-butyl N-{1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyrazin-2-yl]piperidin-4-yl}carbamate;2640893-66-7;AKOS040871270;Row77366	386.243024	2.34631	positive	mcescaf	pluskal_nencka_mce_5000_P11_id
RWNCKHOVQXXCFG-UHFFFAOYSA-N	RWNCKHOVQXXCFG	CSc1ccc(CCC(=O)N2CCCC(c3cn(C)nc3)C2)cc1	CSc1ccc(CCC(=O)N2CCCC(c3cn(C)nc3)C2)cc1	2309187-78-6	2309187-78-6;1-[3-(1-methyl-1H-pyrazol-4-yl)piperidin-1-yl]-3-[4-(methylsulfanyl)phenyl]propan-1-one;1-[3-(1-Methylpyrazol-4-yl)piperidin-1-yl]-3-(4-methylsulfanylphenyl)propan-1-one;AKOS040702354;Row89205	343.171833	3.263370000000002	positive	mcescaf	pluskal_nencka_mce_5000_P11_id
FJXPTCWXVYRNOJ-UHFFFAOYSA-N	FJXPTCWXVYRNOJ	Cc1nc(OCC2CCCN(C3CCN(C4CC4)C3=O)C2)ccc1	Cc1nc(OCC2CCCN(C3CCN(C4CC4)C3=O)C2)ccc1	1-cyclopropyl-3-(3-{[(6-methylpyridin-2-yl)oxy]methyl}piperidin-1-yl)pyrrolidin-2-one	1-cyclopropyl-3-(3-{[(6-methylpyridin-2-yl)oxy]methyl}piperidin-1-yl)pyrrolidin-2-one;2415452-74-1;AKOS040723261;Row57924	329.210327	1.727	positive	mcescaf	pluskal_nencka_mce_5000_P11_id
MFOOAEQXOVUEMC-UHFFFAOYSA-N	MFOOAEQXOVUEMC	Cc1cc(C)c(S(=O)(=O)N2C3CCC2CC(n2ccnc2)C3)cc1	Cc1cc(C)c(S(=O)(=O)N2C3CCC2CC(n2ccnc2)C3)cc1	AKOS040702257	AKOS040702257;Row63992	345.151098	2.839310000000001	positive	mcescaf	pluskal_nencka_mce_5000_P11_id
PXUAZHXDKGZUBD-UHFFFAOYSA-N	PXUAZHXDKGZUBD	COc1ccccc1-c1noc(C2CCCN2C(=O)NCC(C)C)n1	COc1ccccc1-c1noc(C2CCCN2C(=O)NCC(C)C)n1	2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)pyrrolidine-1-carboxamide	2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)pyrrolidine-1-carboxamide;AKOS021745343	344.184841	2.3505600000000006	positive	mcescaf	pluskal_nencka_mce_5000_P11_id
LGMWEVBMAMEAME-UHFFFAOYSA-N	LGMWEVBMAMEAME	O=C(Cc1cc2c(cc1)OCO2)N1CC(Nc2ncncc2)C1	O=C(Cc1cc2c(cc1)OCO2)N1CC(Nc2ncncc2)C1	2-(2H-1,3-benzodioxol-5-yl)-1-{3-[(pyrimidin-4-yl)amino]azetidin-1-yl}ethan-1-one	2-(2H-1,3-benzodioxol-5-yl)-1-{3-[(pyrimidin-4-yl)amino]azetidin-1-yl}ethan-1-one;2097883-61-7;AKOS032461647;F6550-6804;2-(1,3-benzodioxol-5-yl)-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]ethanone;2-(Benzo[d][1,3]dioxol-5-yl)-1-(3-(pyrimidin-4-ylamino)azetidin-1-yl)ethan-1-one;Row76250	312.12224	-0.2894399999999992	both	mcescaf	pluskal_nencka_mce_5000_P11_id
KRBPWFNYXUYUKN-UHFFFAOYSA-N	KRBPWFNYXUYUKN	Cc1cc(-c2noc(C3CCCN3S(=O)(=O)c3c(C)cc(C)c(C)c3)n2)ccc1	Cc1cc(-c2noc(C3CCCN3S(=O)(=O)c3c(C)cc(C)c(C)c3)n2)ccc1	3-(3-METHYLPHENYL)-5-[1-(2,4,5-TRIMETHYLBENZENESULFONYL)PYRROLIDIN-2-YL]-1,2,4-OXADIAZOLE	3-(3-METHYLPHENYL)-5-[1-(2,4,5-TRIMETHYLBENZENESULFONYL)PYRROLIDIN-2-YL]-1,2,4-OXADIAZOLE;AKOS021884542	411.161663	3.7345000000000033	positive	mcescaf	pluskal_nencka_mce_5000_P11_id
NQFLVQKNSACSOP-UHFFFAOYSA-N	NQFLVQKNSACSOP	Cn1nccc1C1CCCCN1C(=O)CCc1cc(Cl)ccc1	Cn1nccc1C1CCCCN1C(=O)CCc1cc(Cl)ccc1	2320503-68-0	2320503-68-0;3-(3-chlorophenyl)-1-[2-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one;AKOS040702295;3-(3-Chlorophenyl)-1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;Row62904	331.14514	3.6504800000000026	positive	mcescaf	pluskal_nencka_mce_5000_P11_id
QPRFPNXSPLHEGF-JLPGSUDCSA-N	QPRFPNXSPLHEGF	CC1=NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1ccc(Cl)cc1)C(F)(F)F	CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F	AKOS024352114	AKOS024352114;Row119145	422.075738	3.591680000000002	both	mcescaf	pluskal_nencka_mce_5000_P12_id
KNIOVPDGLPWSLJ-UHFFFAOYSA-N	KNIOVPDGLPWSLJ	Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1	Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1	2415570-70-4	2415570-70-4;N,N-dimethyl-4-{[(4-methylthiophen-2-yl)formamido]methyl}piperidine-1-carboxamide;AKOS040701696;N,N-Dimethyl-4-[[(4-methylthiophene-2-carbonyl)amino]methyl]piperidine-1-carboxamide;Row63355	309.151098	2.0705000000000005	positive	mcescaf	pluskal_nencka_mce_5000_P12_id
QDCLWKHKBCWTDH-UHFFFAOYSA-N	QDCLWKHKBCWTDH	COC(=O)C1=NNC2C(=O)N(c3ccccc3Cl)C(=O)C12	COC(=O)C1=NNC2C(=O)N(c3ccccc3Cl)C(=O)C12	methyl 5-(2-chlorophenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate	methyl 5-(2-chlorophenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate;methyl 5-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate;345958-79-4;STK988346;AKOS000478272;AKOS022090827;AG-205/37007469;SR-01000359342;SR-01000359342-1;Row117955	307.035983	-0.0504099999999996	missing	mcescaf	pluskal_nencka_mce_5000_P12_id
HTZUVEUJETYWIG-UHFFFAOYSA-N	HTZUVEUJETYWIG	COCCN1C(=O)CN(C2CCN(C(=O)C(C)(C)C)CC2)C1=O	COCCN1C(=O)CN(C2CCN(C(=O)C(C)(C)C)CC2)C1=O	1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione	1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione;2034291-80-8;3-(2-methoxyethyl)-1-(1-pivaloylpiperidin-4-yl)imidazolidine-2,4-dione;AKOS026695766;F6529-6373;Row58571	325.200156	0.9341	positive	mcescaf	pluskal_nencka_mce_5000_P12_id
XPOOSJNLSWFSSY-UHFFFAOYSA-N	XPOOSJNLSWFSSY	CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1	CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1	MLS000705216	MLS000705216;SMR000231354;6-({2-[(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)carbonyl]hydrazino}carbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid;6-[[(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid;6-({2-[(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazinyl}carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid;CHEMBL1548072;BDBM59993;cid_3499461;HMS2576E19;STK449364;AKOS003293846;AKOS022147193;6-[[(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonylamino]carbamoyl]-3,4-dimethyl-cyclohex-3-ene-1-carboxylic acid;6-[[(6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethyl-cyclohex-3-ene-1-carboxylic acid;6-[[[(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-oxomethyl]hydrazo]-oxomethyl]-3,4-dimethyl-1-cyclohex-3-enecarboxylic acid;Row162737	432.208279	3.943170000000003	both	mcescaf	pluskal_nencka_mce_5000_P12_id
UWKSHIITADKKOY-UHFFFAOYSA-N	UWKSHIITADKKOY	O=C(Cc1cccs1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1	O=C(Cc1cccs1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1	2034420-05-6	2034420-05-6;N-cyclopentyl-N-(2-(3-(pyridin-4-yl)-1H-pyrazol-1-yl)ethyl)-2-(thiophen-2-yl)acetamide;N-cyclopentyl-N-{2-[3-(pyridin-4-yl)-1H-pyrazol-1-yl]ethyl}-2-(thiophen-2-yl)acetamide;AKOS026695608;F6526-1380;N-cyclopentyl-N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2-thiophen-2-ylacetamide;Row82375	380.167082	3.585770000000003	positive	mcescaf	pluskal_nencka_mce_5000_P12_id
FRWLEYALFYKDFA-UHFFFAOYSA-N	FRWLEYALFYKDFA	Cc1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1	Cc1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1	CHEMBL3548046	"CHEMBL3548046;1351588-16-3;Row72566;5-methyl-N-(2-(4-(methylsulfonyl)piperazin-1-yl)ethyl)isoxazole-3-carboxamide hydrochloride;N-[2-(4-METHANESULFONYLPIPERAZIN-1-YL)ETHYL]-5-METHYL-1,2-OXAZOLE-3-CARBOXAMIDE HYDROCHLORIDE;CHEMBL3497406;AKOS026686240;VU0526788-1;F5871-1375;""5-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,2-oxazole-3-carboxamide;hydrochloride"""	316.120526	-0.8193999999999977	positive	mcescaf	pluskal_nencka_mce_5000_P12_id
CYJWZRFEBNSJKD-UHFFFAOYSA-N	CYJWZRFEBNSJKD	CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1	CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1	2034513-58-9	2034513-58-9;ethyl 4-(7-methoxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-amido)piperidine-1-carboxylate;ethyl 4-(7-methoxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxamido)piperidine-1-carboxylate;AKOS026695844;F6530-0322;ethyl 4-[(7-methoxy-5-oxo-2,3-dihydro-1H-indolizine-8-carbonyl)amino]piperidine-1-carboxylate;Row75247	363.179421	1.4818600000000002	positive	mcescaf	pluskal_nencka_mce_5000_P12_id
AVXDOTOLMKEJQS-UHFFFAOYSA-N	AVXDOTOLMKEJQS	CC(C)CC(=O)NC(=S)Nc1ccc2CCc3c2c1ccc3	CC(C)CC(=O)NC(=S)Nc1ccc2CCc3c2c1ccc3	N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methylbutanamide	N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methylbutanamide;Oprea1_192279;STK079760;AKOS003255730;AG-670/40727969;N-(1,2-dihydro-5-acenaphthylenyl)-N'-(3-methylbutanoyl)thiourea;Row122126	312.129634	2.879050000000001	missing	mcescaf	pluskal_nencka_mce_5000_P13_id
ROUZTSOXZWQINV-UHFFFAOYSA-N	ROUZTSOXZWQINV	O=C1C(CSCc2ccccc2)NC(=S)N1C1CCCCC1	O=C1C(CSCc2ccccc2)NC(=S)N1C1CCCCC1	Oprea1_121347	Oprea1_121347;SCHEMBL13401389;5-(benzylsulfanylmethyl)-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one;AKOS000591322;EU-0041085;5-[(benzylsulfanyl)methyl]-3-cyclohexyl-2-thioxo-4-imidazolidinone;Row165780	334.117355	3.2830900000000023	negative	mcescaf	pluskal_nencka_mce_5000_P13_id
YXULGBWJKRDPDB-UHFFFAOYSA-N	YXULGBWJKRDPDB	O=C(NCc1cccc(CNC(=O)c2nccnc2)c1)c1nccnc1	O=C(NCc1cccc(CNC(=O)c2nccnc2)c1)c1nccnc1	N-(3-{[(2-pyrazinylcarbonyl)amino]methyl}benzyl)-2-pyrazinecarboxamide	N-(3-{[(2-pyrazinylcarbonyl)amino]methyl}benzyl)-2-pyrazinecarboxamide;ChemDiv2_004807;HMS1382K11;STK960537;AKOS003884846;N-[[3-[(pyrazine-2-carbonylamino)methyl]phenyl]methyl]pyrazine-2-carboxamide;IDI1_003522;AK-968/40941126;N,N'-(benzene-1,3-diyldimethanediyl)dipyrazine-2-carboxamide;N~2~-(3-{[(2-PYRAZINYLCARBONYL)AMINO]METHYL}BENZYL)-2-PYRAZINECARBOXAMIDE;Row159373	348.133474	0.907759999999999	positive	mcescaf	pluskal_nencka_mce_5000_P13_id
JUEYZSRDJXQDCM-UHFFFAOYSA-N	JUEYZSRDJXQDCM	CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1	CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1	Row163496	Row163496	340.160934	5.069740000000004	both	mcescaf	pluskal_nencka_mce_5000_P13_id
SYXKVCNEOYJWTR-UHFFFAOYSA-N	SYXKVCNEOYJWTR	CCc1ccc(S(=O)(=O)Nc2c3ccccc3c3oc(C)c(C(=O)O)c3c2)cc1	CCc1ccc(S(=O)(=O)Nc2c3ccccc3c3oc(C)c(C(=O)O)c3c2)cc1	CHEMBL4061755	CHEMBL4061755;5-{[(4-ethylphenyl)sulfonyl]amino}-2-methylnaphtho[1,2-b]furan-3-carboxylic acid;CBMicro_007786;Oprea1_352464;Oprea1_383990;SMSF0014977;BDBM50234437;NSC802180;STK981796;CB10628;NSC-802180;5-[(4-ethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid;BIM-0007986.P001;AJ-292/40898205;Row140941	409.098394	3.4462300000000017	negative	mcescaf	pluskal_nencka_mce_5000_P13_id
AHHKLTZSMVVPOJ-UHFFFAOYSA-N	AHHKLTZSMVVPOJ	CCc1ccc(-c2csc(NC(=O)C3CC4CCC3C4)n2)cc1	CCc1ccc(-c2csc(NC(=O)C3CC4CCC3C4)n2)cc1	N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide	N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;Oprea1_687848;STK421012;AKOS003273456;AKOS022165681;AK-968/13146304;N-[4-(4-ETHYLPHENYL)-13-THIAZOL-2-YL]BICYCLO[2.2.1]HEPTANE-2-CARBOXAMIDE;Row153154	326.145284	3.931860000000003	both	mcescaf	pluskal_nencka_mce_5000_P13_id
BQTUJOWSIKHHNV-UHFFFAOYSA-N	BQTUJOWSIKHHNV	O=C1C2N=NN(c3ccc(Cl)cc3)C2C(=O)N1c1cc2c(cc1)CCC2	O=C1C2N=NN(c3ccc(Cl)cc3)C2C(=O)N1c1cc2c(cc1)CCC2	1170298-51-7	1170298-51-7;1-(4-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione;1-(4-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(3aH,5H)-dione;3-(4-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione;MFCD11999111;AKOS002156734;AKOS021974912;F3382-7741;Row92003	366.088353	2.4558600000000004	missing	mcescaf	pluskal_nencka_mce_5000_P13_id
CIUVLAOKVYFLDP-UHFFFAOYSA-N	CIUVLAOKVYFLDP	O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1	O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1	1-cyclohexyl-1H-tetraazol-5-yl 2-(4-morpholinyl)-2-oxoethyl sulfide	1-cyclohexyl-1H-tetraazol-5-yl 2-(4-morpholinyl)-2-oxoethyl sulfide;Cambridge id 6989165;Oprea1_120932;MLS000707965;CHEMBL1367726;HMS2588E16;2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-morpholin-4-ylethanone;STK735736;AKOS000597756;SMR000289032;EU-0018801;AG-205/13459132;SR-01000527216;SR-01000527216-1;2-[(1-cyclohexyl-1H-tetrazol-5-yl)sulfanyl]-1-(morpholin-4-yl)ethanone;2-[(1-CYCLOHEXYL-1H-1,2,3,4-TETRAAZOL-5-YL)SULFANYL]-1-MORPHOLINO-1-ETHANONE;Row116014	311.141596	1.0211899999999998	positive	mcescaf	pluskal_nencka_mce_5000_P13_id
ONJNESGAVXCYDP-WLRTZDKTSA-N	ONJNESGAVXCYDP	Cc1ccc(C=NNC(=O)c2c(Br)cnn2C)o1	Cc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)o1	4-bromo-1-methyl-N'-[(5-methyl-2-furyl)methylene]-1H-pyrazole-5-carbohydrazide	4-bromo-1-methyl-N'-[(5-methyl-2-furyl)methylene]-1H-pyrazole-5-carbohydrazide;4-bromo-2-methyl-N-[(E)-(5-methylfuran-2-yl)methylideneamino]pyrazole-3-carboxamide;AK-968/11532084;Row149256	310.006538	1.68379	positive	mcescaf	pluskal_nencka_mce_5000_P14_id
SIRDUEBANVXGRZ-UHFFFAOYSA-N	SIRDUEBANVXGRZ	CCC(Oc1ccccc1)C(=O)NC(C)C1CC2CCC1C2	CCC(Oc1ccccc1)C(=O)NC(C)C1CC2CCC1C2	N-(1-bicyclo[2.2.1]hept-2-ylethyl)-2-phenoxybutanamide	N-(1-bicyclo[2.2.1]hept-2-ylethyl)-2-phenoxybutanamide;Oprea1_440596;AK-968/11840036;STK425943;AKOS003236747;AKOS022162940;N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxybutanamide;N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2-phenoxybutanamide;Row149559	301.204179	3.322490000000002	positive	mcescaf	pluskal_nencka_mce_5000_P14_id
DNAPGNWGOOJPFW-UHFFFAOYSA-N	DNAPGNWGOOJPFW	CCOC(=O)c1c(NC(=O)C2CC2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C	CCOC(=O)c1c(NC(=O)C2CC2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C	ethyl 2-({[2-(4-tert-butylphenyl)cyclopropyl]carbonyl}amino)-5-carbamoyl-4-methylthiophene-3-carboxylate	ethyl 2-({[2-(4-tert-butylphenyl)cyclopropyl]carbonyl}amino)-5-carbamoyl-4-methylthiophene-3-carboxylate;STK451116;AKOS003369083;ethyl 2-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate;AK-968/40734651;ethyl 5-(aminocarbonyl)-2-({[2-(4-tert-butylphenyl)cyclopropyl]carbonyl}amino)-4-methyl-3-thiophenecarboxylate;Row159241	428.176978	3.717660000000002	positive	mcescaf	pluskal_nencka_mce_5000_P14_id
QEDVLODTOQLLGO-UHFFFAOYSA-N	QEDVLODTOQLLGO	N#Cc1ccc(CSc2nc(=O)cc(-c3ccccc3)[nH]2)cc1	N#Cc1ccc(CSc2nc(=O)cc(-c3ccccc3)[nH]2)cc1	Row121286	Row121286	319.077933	3.9033200000000026	both	mcescaf	pluskal_nencka_mce_5000_P14_id
PPBDDNUIOPDBCR-LVZFUZTISA-N	PPBDDNUIOPDBCR	Cc1ccc(OCC(=O)NN=C2CCOc3c(C)cccc23)cc1	Cc1ccc(OCC(=O)N/N=C2\CCOc3c(C)cccc23)cc1	N'-(8-methyl-2,3-dihydro-4H-chromen-4-ylidene)-2-(4-methylphenoxy)acetohydrazide	N'-(8-methyl-2,3-dihydro-4H-chromen-4-ylidene)-2-(4-methylphenoxy)acetohydrazide;MLS000545438;CHEMBL3214230;SMR000160367;AL-182/15347009;N-[(E)-(8-methyl-2,3-dihydrochromen-4-ylidene)amino]-2-(4-methylphenoxy)acetamide;Row163437	324.147393	1.89629	both	mcescaf	pluskal_nencka_mce_5000_P14_id
BXHMXFQYXRACIE-UHFFFAOYSA-N	BXHMXFQYXRACIE	CNC(=O)Cc1csc(NC(=O)c2cc(=O)c(OC)c[nH]2)n1	CNC(=O)Cc1csc(NC(=O)c2cc(=O)c(OC)c[nH]2)n1	4-hydroxy-5-methoxy-N-{4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl}pyridine-2-carboxamide	4-hydroxy-5-methoxy-N-{4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl}pyridine-2-carboxamide;STL569073;AKOS032427753;AKOS037625080;AO-022/43514380;5-methoxy-N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-4-oxo-1H-pyridine-2-carboxamide;5-methoxy-N-{4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl}-4-oxo-1,4-dihydro-2-pyridinecarboxamide;Row194859	322.073576	0.3282499999999995	missing	mcescaf	pluskal_nencka_mce_5000_P14_id
IAPGPWQKGCHGGG-UHFFFAOYSA-N	IAPGPWQKGCHGGG	Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1	Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1	921885-01-0	921885-01-0;3-(2-chloro-6-fluorophenyl)-5,7-dimethyl-9-phenethyl-5H-[1,2,4]triazolo[4,3-e]purine-6,8(7H,9H)-dione;AKOS005186231;CCG-347078;SR-01000911509;SR-01000911509-1;F2259-0983;Z992422160;8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-phenylethyl)purino[8,9-c][1,2,4]triazole-2,4-dione;Row92951	452.11638	3.506020000000002	positive	mcescaf	pluskal_nencka_mce_5000_P14_id
ZRXZYTJVTASZNX-UHFFFAOYSA-N	ZRXZYTJVTASZNX	FC(F)(F)c1nnc2sc(Cc3noc4ccccc34)nn12	FC(F)(F)c1nnc2sc(Cc3noc4ccccc34)nn12	3-{[3-(trifluoromethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-1,2-benzisoxazole	3-{[3-(trifluoromethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-1,2-benzisoxazole;3-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-1,2-benzoxazole;AP-501/43059460;Row218956	325.024515	2.12984	negative	mcescaf	pluskal_nencka_mce_5000_P14_id
KFAGQNIXXHZPQH-UHFFFAOYSA-N	KFAGQNIXXHZPQH	CCCOc1c(Br)ccc(S(=O)(=O)NCc2ccncc2)c1	CCCOc1c(Br)ccc(S(=O)(=O)NCc2ccncc2)c1	4-bromo-3-propoxy-N-(4-pyridinylmethyl)benzenesulfonamide	4-bromo-3-propoxy-N-(4-pyridinylmethyl)benzenesulfonamide;913240-86-5;4-bromo-3-propoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide;AKOS002288088;AP-263/43370700;Z1532748844;Row214208	384.014326	2.48627	both	mcescaf	pluskal_nencka_mce_5000_P15_id
WNTGEKYUEOUZMM-UHFFFAOYSA-N	WNTGEKYUEOUZMM	CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12	CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12	2-[(methylsulfonyl)(1-naphthyl)amino]-N-[2-(4-morpholinylcarbonyl)phenyl]acetamide	2-[(methylsulfonyl)(1-naphthyl)amino]-N-[2-(4-morpholinylcarbonyl)phenyl]acetamide;STL113504;AKOS000381842;2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide;AO-081/42495584;N~2~-(methylsulfonyl)-N-[2-(morpholin-4-ylcarbonyl)phenyl]-N~2~-naphthalen-1-ylglycinamide;Row198144	467.151492	1.472550000000001	both	mcescaf	pluskal_nencka_mce_5000_P15_id
HRKPPQPRBJHNNB-UHFFFAOYSA-N	HRKPPQPRBJHNNB	O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1	O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1	2034459-15-7	2034459-15-7;2-chloro-N-(thiophen-2-ylmethyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide;2-chloro-N-(thiophen-2-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide;2-chloro-N-[(thiophen-2-yl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide;AKOS032461759;F6553-7357;Row65173	312.015783	3.5667700000000027	positive	mcescaf	pluskal_nencka_mce_5000_P15_id
XBIMBIKZGVIAAO-UHFFFAOYSA-N	XBIMBIKZGVIAAO	Nc1nc(SCC(=O)Nc2cc(Cl)c(F)cc2)n[nH]1	Nc1nc(SCC(=O)Nc2cc(Cl)c(F)cc2)n[nH]1	454675-74-2	454675-74-2;2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide;2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-N-(3-chloro-4-fluorophenyl)acetamide;AKOS000813011;AKOS002528673;VU0618224-1;AQ-750/42051392;SR-01000032258;SR-01000032258-1;F3394-0777;Z275021616;Row231973	301.020037	1.04097	both	mcescaf	pluskal_nencka_mce_5000_P15_id
ZAYBVMVNKZEOTF-UHFFFAOYSA-N	ZAYBVMVNKZEOTF	CCN1CCc2c(C1)sc(NC(=S)NC(=O)c1c(Br)cnn1C)c2C(N)=O	CCN1CCc2c(C1)sc(NC(=S)NC(=O)c1c(Br)cnn1C)c2C(N)=O	2-({[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide	2-({[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide;2-[({[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide;Oprea1_316492;SCHEMBL8289471;STL397104;AKOS003997424;2-[(4-bromo-2-methylpyrazole-3-carbonyl)carbamothioylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;AK-968/40394893;SR-01000526467;SR-01000526467-1;Row157867	470.019428	1.24835	both	mcescaf	pluskal_nencka_mce_5000_P15_id
CEKSOYRGQQWHCL-UHFFFAOYSA-N	CEKSOYRGQQWHCL	Cc1c(N2CCN(C(=O)CN3CCCC3=O)CC2)c(C)ccc1	Cc1c(N2CCN(C(=O)CN3CCCC3=O)CC2)c(C)ccc1	BRN 4207790	BRN 4207790;131028-00-7;Piperazine, 1-(2,6-dimethylphenyl)-4-((2-oxo-1-pyrrolidinyl)acetyl)-;1-(2,6-Dimethylphenyl)-4-((2-oxo-1-pyrrolidinyl)acetyl)piperazine;1-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one;Oprea1_872065;DTXSID90156843;AE-641/30109024;1-{2-[4-(2,6-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-2-pyrrolidinone;Row107069	315.194677	1.0844099999999997	positive	mcescaf	pluskal_nencka_mce_5000_P15_id
AKFKKGXWZMLHJB-UHFFFAOYSA-N	AKFKKGXWZMLHJB	CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1	CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1	2-[(5-isopropyl-3-thienyl)carbonyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide	2-[(5-isopropyl-3-thienyl)carbonyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide;STK449141;1-(oxolan-2-ylmethyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea;AKOS003295518;AKOS022147589;AK-968/41171549;2-{[5-(propan-2-yl)thiophen-3-yl]carbonyl}-N-(tetrahydrofuran-2-ylmethyl)hydrazinecarbothioamide;Row161753	327.107519	2.04998	both	mcescaf	pluskal_nencka_mce_5000_P15_id
ALIUOMZWLHSXSX-UHFFFAOYSA-N	ALIUOMZWLHSXSX	COC(=O)C1=C(C)Nc2c(c(=O)nc(SC)[nH]2)C1c1ccc(F)cc1	COC(=O)C1=C(C)Nc2c(c(=O)nc(SC)[nH]2)C1c1ccc(F)cc1	537045-51-5	537045-51-5;Row81379;methyl 5-(4-fluorophenyl)-7-methyl-2-(methylthio)-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate;Oprea1_480468;STK980883;AKOS002710749;AKOS016073951;EU-0088444;SR-01000092656;SR-01000092656-1;F0577-0292;methyl 5-(4-fluorophenyl)-7-methyl-2-(methylsulfanyl)-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate;methyl 5-(4-fluorophenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate	361.089641	2.937150000000001	both	mcescaf	pluskal_nencka_mce_5000_P15_id
AIFQGBJZIGNMCC-GIJQJNRQSA-N	AIFQGBJZIGNMCC	CCc1cc(C(=O)NN=Cc2c(C)[nH]c3ccccc23)cs1	CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1	5-ethyl-N'-[(2-methyl-1H-indol-3-yl)methylene]-3-thiophenecarbohydrazide	5-ethyl-N'-[(2-methyl-1H-indol-3-yl)methylene]-3-thiophenecarbohydrazide;MLS000700986;CHEMBL3194903;STK449323;AKOS003293506;SMR000228266;AK-968/41924784;5-ethyl-N'-[(E)-(2-methyl-1H-indol-3-yl)methylidene]thiophene-3-carbohydrazide;5-ethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiophene-3-carboxamide;Row162741	311.109233	3.2168600000000014	both	mcescaf	pluskal_nencka_mce_5000_P16_id
OXSLODSRJUCORH-UHFFFAOYSA-N	OXSLODSRJUCORH	CCCCNC(=O)c1c(N(C)S(=O)(=O)c2cc(Cl)c(C)cc2)ccs1	CCCCNC(=O)c1c(N(C)S(=O)(=O)c2cc(Cl)c(C)cc2)ccs1	1251605-04-5	1251605-04-5;N-butyl-3-(3-chloro-N,4-dimethylphenylsulfonamido)thiophene-2-carboxamide;N-butyl-3-(N-methyl3-chloro-4-methylbenzenesulfonamido)thiophene-2-carboxamide;AKOS024483748;VU0621658-1;F3406-2110;N-butyl-3-[(3-chloro-4-methylphenyl)sulfonyl-methylamino]thiophene-2-carboxamide;Row78355	400.068212	3.4668800000000024	missing	mcescaf	pluskal_nencka_mce_5000_P16_id
ULVOLAHGWGCQCS-UHFFFAOYSA-N	ULVOLAHGWGCQCS	O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1	O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1	2380098-61-1	2380098-61-1;4,4,4-trifluoro-1-{3-[(pyridin-4-yloxy)methyl]piperidin-1-yl}butan-1-one;AKOS040027692;4,4,4-Trifluoro-1-[3-(pyridin-4-yloxymethyl)piperidin-1-yl]butan-1-one;Row58197	316.139863	2.5790900000000008	positive	mcescaf	pluskal_nencka_mce_5000_P16_id
JQGJUCXXEPKQPA-UHFFFAOYSA-N	JQGJUCXXEPKQPA	CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O	CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O	CHEMBL4586419	CHEMBL4586419;1216555-60-0;AKOS005048732;F3406-3367;2-(4,6-dimethyl-1,5-dioxo-8-phenyl-4,5-dihydro-1H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-2(6H)-yl)-N-(2-ethylphenyl)acetamide;2-(4,6-dimethyl-1,5-dioxo-8-phenyl-5,6-dihydro-1H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-2(4H)-yl)-N-(2-ethylphenyl)acetamide;2-(5,8-dimethyl-7,12-dioxo-3-phenyl-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-ethylphenyl)acetamide;Row96754	456.190989	2.896310000000001	both	mcescaf	pluskal_nencka_mce_5000_P16_id
RCZNIXDPGHEFHT-UHFFFAOYSA-N	RCZNIXDPGHEFHT	O=C(CN1CCCCC1c1nc(-c2cc(F)ccc2)no1)Nc1ccccc1F	O=C(CN1CCCCC1c1nc(-c2cc(F)ccc2)no1)Nc1ccccc1F	N-(2-FLUOROPHENYL)-2-{2-[3-(3-FLUOROPHENYL)-1,2,4-OXADIAZOL-5-YL]PIPERIDIN-1-YL}ACETAMIDE	N-(2-FLUOROPHENYL)-2-{2-[3-(3-FLUOROPHENYL)-1,2,4-OXADIAZOL-5-YL]PIPERIDIN-1-YL}ACETAMIDE;AKOS021968200	398.155432	3.365160000000002	positive	mcescaf	pluskal_nencka_mce_5000_P16_id
MPMVEXAMZQNNFB-UHFFFAOYSA-N	MPMVEXAMZQNNFB	CCCCNC(=O)c1c(C)n2cnn(CC(=O)Nc3ccc(Br)cc3)c(=O)c2c1C	CCCCNC(=O)c1c(C)n2cnn(CC(=O)Nc3ccc(Br)cc3)c(=O)c2c1C	1189644-36-7	1189644-36-7;2-{[(4-bromophenyl)carbamoyl]methyl}-N-butyl-6,8-dimethyl-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide;AKOS005048333;VU0622084-1;F3406-3136;2-(2-((4-bromophenyl)amino)-2-oxoethyl)-N-butyl-6,8-dimethyl-1-oxo-1,2-dihydropyrrolo[1,2-d][1,2,4]triazine-7-carboxamide;2-[2-(4-bromoanilino)-2-oxoethyl]-N-butyl-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide;Row77548	473.106252	3.1848800000000006	both	mcescaf	pluskal_nencka_mce_5000_P16_id
POFWMCJRKYKAQV-UHFFFAOYSA-N	POFWMCJRKYKAQV	COc1cc2c(cc1)NC(=O)C21CCN(C(=O)Cc2cc(Cl)c(OC)cc2)C1	COc1cc2c(cc1)NC(=O)C21CCN(C(=O)Cc2cc(Cl)c(OC)cc2)C1	1'-[2-(3-CHLORO-4-METHOXYPHENYL)ACETYL]-5-METHOXY-1,2-DIHYDROSPIRO[INDOLE-3,3'-PYRROLIDIN]-2-ONE	1'-[2-(3-CHLORO-4-METHOXYPHENYL)ACETYL]-5-METHOXY-1,2-DIHYDROSPIRO[INDOLE-3,3'-PYRROLIDIN]-2-ONE;AKOS021844209	400.118985	1.6072499999999998	negative	mcescaf	pluskal_nencka_mce_5000_P16_id
ZCTBDMQJLHHYGF-UHFFFAOYSA-N	ZCTBDMQJLHHYGF	O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1	O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1	2320417-10-3	2320417-10-3;4-(4-{3-[(1H-1,2,3-triazol-1-yl)methyl]azetidine-1-carbonyl}phenyl)morpholine;AKOS039845390;(4-Morpholin-4-ylphenyl)-[3-(triazol-1-ylmethyl)azetidin-1-yl]methanone;Row61701	327.169525	0.4515799999999998	positive	mcescaf	pluskal_nencka_mce_5000_P16_id
RIZIRYNULOPBQR-UHFFFAOYSA-N	RIZIRYNULOPBQR	O=C(c1ccc(Br)cc1)N1CCc2c1ccc(-c1ccno1)c2	O=C(c1ccc(Br)cc1)N1CCc2c1ccc(-c1ccno1)c2	1-(4-BROMOBENZOYL)-5-(1,2-OXAZOL-5-YL)-2,3-DIHYDRO-1H-INDOLE	1-(4-BROMOBENZOYL)-5-(1,2-OXAZOL-5-YL)-2,3-DIHYDRO-1H-INDOLE;AKOS021977337	368.01604	3.436950000000002	positive	mcescaf	pluskal_nencka_mce_5000_P17_id
JCVCICGBKZXRBR-UHFFFAOYSA-N	JCVCICGBKZXRBR	O=C(c1ccc(Oc2ccccc2)cc1)N1CC(Nc2ncccn2)C1	O=C(c1ccc(Oc2ccccc2)cc1)N1CC(Nc2ncccn2)C1	2177366-11-7	2177366-11-7;N-[1-(4-phenoxybenzoyl)azetidin-3-yl]pyrimidin-2-amine;(4-phenoxyphenyl)(3-(pyrimidin-2-ylamino)azetidin-1-yl)methanone;AKOS032742763;F6550-4555;(4-phenoxyphenyl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone;Row82915	346.142976	1.84526	positive	mcescaf	pluskal_nencka_mce_5000_P17_id
IGORBTKANPWKRU-UHFFFAOYSA-N	IGORBTKANPWKRU	CCn1nc(C)n2cc(S(=O)(=O)NCc3c(F)cc(F)cc3)cc2c1=O	CCn1nc(C)n2cc(S(=O)(=O)NCc3c(F)cc(F)cc3)cc2c1=O	N-[(2,4-DIFLUOROPHENYL)METHYL]-2-ETHYL-4-METHYL-1-OXO-1H,2H-PYRROLO[1,2-D][1,2,4]TRIAZINE-7-SULFONAMIDE	N-[(2,4-DIFLUOROPHENYL)METHYL]-2-ETHYL-4-METHYL-1-OXO-1H,2H-PYRROLO[1,2-D][1,2,4]TRIAZINE-7-SULFONAMIDE;CHEMBL4890587;AKOS021762970	382.091118	2.04927	positive	mcescaf	pluskal_nencka_mce_5000_P17_id
BQXGFMZCPJGREX-UHFFFAOYSA-N	BQXGFMZCPJGREX	O=C(NCC(=O)N1CC(N2CC3CCCC3C2)C1)OCc1ccccc1	O=C(NCC(=O)N1CC(N2CC3CCCC3C2)C1)OCc1ccccc1	2415512-62-6	2415512-62-6;benzyl N-[2-(3-{octahydrocyclopenta[c]pyrrol-2-yl}azetidin-1-yl)-2-oxoethyl]carbamate;AKOS039862588;Benzyl N-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate;Row81222	357.205242	1.8007899999999994	positive	mcescaf	pluskal_nencka_mce_5000_P17_id
GZBPLGISVPOMMA-UHFFFAOYSA-N	GZBPLGISVPOMMA	CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O	CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O	N-(4-CHLOROPHENYL)-2-ETHYL-1-OXO-1H,2H-PYRROLO[1,2-D][1,2,4]TRIAZINE-7-SULFONAMIDE	N-(4-CHLOROPHENYL)-2-ETHYL-1-OXO-1H,2H-PYRROLO[1,2-D][1,2,4]TRIAZINE-7-SULFONAMIDE;AKOS021785983	352.039689	2.16716	both	mcescaf	pluskal_nencka_mce_5000_P17_id
NCQGGNSAPWYUKE-UHFFFAOYSA-N	NCQGGNSAPWYUKE	CC(O)(CNC(=O)Cc1cscc1)c1cc2ccccc2o1	CC(O)(CNC(=O)Cc1cscc1)c1cc2ccccc2o1	2034441-57-9	2034441-57-9;N-(2-(benzofuran-2-yl)-2-hydroxypropyl)-2-(thiophen-3-yl)acetamide;N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2-(thiophen-3-yl)acetamide;AKOS025325081;F6521-3814;N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2-thiophen-3-ylacetamide;Row82129	315.092914	2.5228600000000005	both	mcescaf	pluskal_nencka_mce_5000_P17_id
LUMIUGYARCZIEF-UHFFFAOYSA-N	LUMIUGYARCZIEF	CC1CCc2c(C1)sc(NC(=O)C1CC3CCC1C3)c2C#N	CC1CCc2c(C1)sc(NC(=O)C1CC3CCC1C3)c2C#N	N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide	N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide;N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)bicyclo[2.2.1]heptane-2-carboxamide;Cambridge id 5522289;Oprea1_481009;Oprea1_782914;STK426917;AKOS000576660;AKOS022164345;AB00087185-01;AG-690/36595011;Row130573	314.145284	3.5745400000000025	negative	mcescaf	pluskal_nencka_mce_5000_P17_id
QNOXBGPFMSRQRY-UHFFFAOYSA-N	QNOXBGPFMSRQRY	Cc1c(F)ccc(S(=O)(=O)N2CC(Oc3cc(=O)n(C4CC4)c(C)c3)C2)c1	Cc1c(F)ccc(S(=O)(=O)N2CC(Oc3cc(=O)n(C4CC4)c(C)c3)C2)c1	2034388-49-1	2034388-49-1;1-cyclopropyl-4-((1-((4-fluoro-3-methylphenyl)sulfonyl)azetidin-3-yl)oxy)-6-methylpyridin-2(1H)-one;1-cyclopropyl-4-[1-(4-fluoro-3-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyridin-2-one;1-cyclopropyl-4-{[1-(4-fluoro-3-methylbenzenesulfonyl)azetidin-3-yl]oxy}-6-methyl-1,2-dihydropyridin-2-one;CHEMBL4921250;AKOS025317189;F6473-8910;Row68150	392.120606	2.611090000000001	positive	mcescaf	pluskal_nencka_mce_5000_P17_id
ISBRJJVZSHATOQ-UHFFFAOYSA-N	ISBRJJVZSHATOQ	CCOC(=O)c1c(NC(=O)c2nn3c(C(F)F)cc(C)nc3n2)sc2c1CCC(CC)C2	CCOC(=O)c1c(NC(=O)c2nn3c(C(F)F)cc(C)nc3n2)sc2c1CCC(CC)C2	ethyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate	ethyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;STK960766;AKOS001674602;AKOS022009036;NCGC00317543-01;ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;AB01311244-01;ETHYL 2-[7-(DIFLUOROMETHYL)-5-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-AMIDO]-6-ETHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE;Row160207	463.148967	3.4526400000000024	positive	mcescaf	pluskal_nencka_mce_5000_P18_id
UEAHVSLOPIQFHW-UHFFFAOYSA-N	UEAHVSLOPIQFHW	CN1CCc2c(C1)c(-c1cccs1)c(C#N)c(SCc1ccccc1)n2	CN1CCc2c(C1)c(-c1cccs1)c(C#N)c(SCc1ccccc1)n2	2-(benzylsulfanyl)-6-methyl-4-(2-thienyl)-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile	2-(benzylsulfanyl)-6-methyl-4-(2-thienyl)-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile;AN-848/09843048;2-benzylsulfanyl-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;Row189529	377.10204	4.255110000000004	positive	mcescaf	pluskal_nencka_mce_5000_P18_id
UUDKPQFCUQYSAV-UHFFFAOYSA-N	UUDKPQFCUQYSAV	O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1	O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1	5-(1,3-benzothiazol-2-ylamino)-3-benzyl-5-(trifluoromethyl)-2,4-imidazolidinedione	5-(1,3-benzothiazol-2-ylamino)-3-benzyl-5-(trifluoromethyl)-2,4-imidazolidinedione;MFCD03861610;AKOS001720520;5-(1,3-benzothiazol-2-ylamino)-3-benzyl-5-(trifluoromethyl)imidazolidine-2,4-dione;AG-389/42091722;SR-01000088747;SR-01000088747-1;Row119652	406.071131	2.855060000000001	both	mcescaf	pluskal_nencka_mce_5000_P18_id
FEOJKQCLHRDOEF-UHFFFAOYSA-N	FEOJKQCLHRDOEF	COc1cc(NC(=O)COc2c(Cl)cc3c(C)c(C)c(=O)oc3c2)cc(OC)c1OC	COc1cc(NC(=O)COc2c(Cl)cc3c(C)c(C)c(=O)oc3c2)cc(OC)c1OC	2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide	2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide;921142-35-0;2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3,4,5-trimethoxyphenyl)acetamide;2-((6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy)-N-(3,4,5-trimethoxyphenyl)acetamide;STK602130;AKOS005538544;AO-022/43451966;Row192344	447.10848	2.23834	both	mcescaf	pluskal_nencka_mce_5000_P18_id
USXKIZPWSIHXJS-UHFFFAOYSA-N	USXKIZPWSIHXJS	Cc1cc(NS(=O)(=O)c2cc3c(CCN(C(=O)C4CCC4)C3)s2)c(F)cc1	Cc1cc(NS(=O)(=O)c2cc3c(CCN(C(=O)C4CCC4)C3)s2)c(F)cc1	5-CYCLOBUTANECARBONYL-N-(2-FLUORO-5-METHYLPHENYL)-4H,5H,6H,7H-THIENO[3,2-C]PYRIDINE-2-SULFONAMIDE	5-CYCLOBUTANECARBONYL-N-(2-FLUORO-5-METHYLPHENYL)-4H,5H,6H,7H-THIENO[3,2-C]PYRIDINE-2-SULFONAMIDE;AKOS021891229	408.097763	3.0284700000000013	missing	mcescaf	pluskal_nencka_mce_5000_P18_id
DRHRDURSNZGFPY-UHFFFAOYSA-N	DRHRDURSNZGFPY	CCS(=O)(=O)c1nnc(NC(=O)C(C)Oc2c(C(C)C)ccc(C)c2)s1	CCS(=O)(=O)c1nnc(NC(=O)C(C)Oc2c(C(C)C)ccc(C)c2)s1	N-[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-[5-methyl-2-(propan-2-yl)phenoxy]propanamide	N-[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-[5-methyl-2-(propan-2-yl)phenoxy]propanamide;901659-89-0;N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide;STK601726;AKOS002333221;AKOS016326841;N-(5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl)-2-(2-isopropyl-5-methylphenoxy)propanamide;Row193380	397.112998	2.10907	positive	mcescaf	pluskal_nencka_mce_5000_P18_id
HERJIHJPRKFQIK-UHFFFAOYSA-N	HERJIHJPRKFQIK	CCOC(=O)CSc1nc2c(cc(C)s2)c(=O)n1Cc1ccco1	CCOC(=O)CSc1nc2c(cc(C)s2)c(=O)n1Cc1ccco1	831188-93-3	831188-93-3;ethyl 2-((3-(furan-2-ylmethyl)-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)acetate;ethyl 2-({3-[(furan-2-yl)methyl]-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)acetate;AKOS001301953;ethyl 2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate;UPCMLD0ENAT5669883:001;VU0507379-1;SR-01000293927;SR-01000293927-1;Z57720380;F3007-0352;Row84086	364.055149	3.3169600000000017	positive	mcescaf	pluskal_nencka_mce_5000_P18_id
WSAACYQCLKBKNO-RQZCQDPDSA-N	WSAACYQCLKBKNO	S=c1[nH]nc(-c2ccncc2)n1N=Cc1ccccc1Cl	S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl	MLS000768193	MLS000768193;4-[(2-chlorobenzylidene)amino]-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione;354131-52-5;SMR000431494;4-{[1-(2-Chloro-phenyl)-meth-(E)-ylidene]-amino}-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol;cid_848893;CHEMBL3189757;SCHEMBL18292310;BDBM80283;DTXSID201324473;STK561765;AKOS005487128;AKOS024320113;AO-476/14975011;4-[(2-chlorobenzylidene)amino]-3-(4-pyridyl)-1H-1,2,4-triazole-5-thione;4-((2-CHLOROBENZYLIDENE)AMINO)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOLE-3-THIOL;4-[(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione;4-{[(E)-(2-chlorophenyl)methylidene]amino}-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;Row203486	315.034544	3.1035600000000017	both	mcescaf	pluskal_nencka_mce_5000_P18_id
NHSRAMOIMRTZLO-UHFFFAOYSA-N	NHSRAMOIMRTZLO	CCCCN1CCN(C(=O)C2CC(=O)N(c3cc4c(cc3)N(C(=O)C3CC3)CC4)C2)CC1	CCCCN1CCN(C(=O)C2CC(=O)N(c3cc4c(cc3)N(C(=O)C3CC3)CC4)C2)CC1	4-(4-BUTYLPIPERAZINE-1-CARBONYL)-1-(1-CYCLOPROPANECARBONYL-2,3-DIHYDRO-1H-INDOL-5-YL)PYRROLIDIN-2-ONE	4-(4-BUTYLPIPERAZINE-1-CARBONYL)-1-(1-CYCLOPROPANECARBONYL-2,3-DIHYDRO-1H-INDOL-5-YL)PYRROLIDIN-2-ONE;HMS3561N05;AKOS021779687	438.263091	1.4669700000000006	both	mcescaf	pluskal_nencka_mce_5000_P19_id
WPHLHUDLYLYABE-UHFFFAOYSA-N	WPHLHUDLYLYABE	O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1	O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1	MLS000856123	MLS000856123;CHEMBL1304947;HMS2687K07;4-bromo-N-[(3-piperidin-1-ylpropanoylamino)carbamothioyl]benzamide;AKOS000604625;SMR000282868;SR-01000326101;SR-01000326101-1;Row128493	412.056859	1.90589	both	mcescaf	pluskal_nencka_mce_5000_P19_id
HQCXQHGIRDPMKK-UHFFFAOYSA-N	HQCXQHGIRDPMKK	CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C	CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C	4-(3-CYCLOPROPYL-1,2,4-OXADIAZOL-5-YL)-1-ETHYL-2,5-DIMETHYL-N-(2-METHYLPROPYL)-1H-PYRROLE-3-SULFONAMIDE	4-(3-CYCLOPROPYL-1,2,4-OXADIAZOL-5-YL)-1-ETHYL-2,5-DIMETHYL-N-(2-METHYLPROPYL)-1H-PYRROLE-3-SULFONAMIDE;HMS3561O16;AKOS021748982	366.172562	2.3343800000000003	positive	mcescaf	pluskal_nencka_mce_5000_P19_id
DYOKEZUEHYQWMK-UHFFFAOYSA-N	DYOKEZUEHYQWMK	CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2ccccc21	CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2ccccc21	AE-641/00605062	AE-641/00605062;11-[2-[(dimethylamino)methyl]cyclohexyl]-6H-benzo[c][1]benzothiepin-11-ol;11-{2-[(dimethylamino)methyl]cyclohexyl}-6,11-dihydrodibenzo[b,e]thiepin-11-ol;Row106314	367.196986	4.6240600000000045	positive	mcescaf	pluskal_nencka_mce_5000_P19_id
GWEYANZRIGSPBP-UHFFFAOYSA-N	GWEYANZRIGSPBP	CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1	CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1	2380187-52-8	2380187-52-8;tert-butyl 3-{hexahydro-1H-furo[3,4-c]pyrrole-5-carbonyl}piperidine-1-carboxylate;tert-Butyl 3-(hexahydro-1H-furo[3,4-c]pyrrole-5-carbonyl)piperidine-1-carboxylate;AKOS040693777;Tert-butyl 3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)piperidine-1-carboxylate;Row74644	324.204907	1.7383	positive	mcescaf	pluskal_nencka_mce_5000_P19_id
QHCIQKVDKUHXPS-UHFFFAOYSA-N	QHCIQKVDKUHXPS	COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(C)=O)sc(C)c12	COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(C)=O)sc(C)c12	methyl 5-(acetylamino)-3-(4-methoxyphenyl)-7-methyl-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate	methyl 5-(acetylamino)-3-(4-methoxyphenyl)-7-methyl-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate;Oprea1_050328;CCG-237388;methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate;AI-031/14089004;BRD-K83475072-001-01-0;Row138316	387.088892	1.83824	missing	mcescaf	pluskal_nencka_mce_5000_P19_id
FPLFANYCOZLPBH-UHFFFAOYSA-N	FPLFANYCOZLPBH	COc1ccc(OCc2noc(CNC(=O)c3c(C)oc(C)c3)n2)cc1	COc1ccc(OCc2noc(CNC(=O)c3c(C)oc(C)c3)n2)cc1	1251684-02-2	1251684-02-2;N-((3-((4-methoxyphenoxy)methyl)-1,2,4-oxadiazol-5-yl)methyl)-2,5-dimethylfuran-3-carboxamide;N-[[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylfuran-3-carboxamide;AKOS024526947;VU0527588-1;F5882-5397;Row79370	357.132471	1.59867	both	mcescaf	pluskal_nencka_mce_5000_P19_id
VEEDXAGWDQJEIW-UHFFFAOYSA-N	VEEDXAGWDQJEIW	Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1	Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1	STK518431	STK518431;AKOS002280586;6,8-dichloro-2-({4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl}carbonyl)-4H-chromen-4-one;Row234627	422.05486	3.056560000000002	both	mcescaf	pluskal_nencka_mce_5000_P19_id
HFXJXEICIMCCQZ-UHFFFAOYSA-N	HFXJXEICIMCCQZ	O=C(NCCCn1cccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	O=C(NCCCn1cccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1226435-35-3	1226435-35-3;N-(3-(1H-pyrrol-1-yl)propyl)-3,5-bis(trifluoromethyl)benzamide;N-[3-(1H-pyrrol-1-yl)propyl]-3,5-bis(trifluoromethyl)benzamide;AKOS024527591;VU0528203-1;F5937-0123;N-(3-pyrrol-1-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;Row92762	364.101032	4.181670000000002	negative	mcescaf	pluskal_nencka_mce_5000_P20_id
LDCYEHJJXQKZOX-UHFFFAOYSA-N	LDCYEHJJXQKZOX	CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1	CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1	N6-CYCLOPENTYL-6-METHYL-8-OXO-N1-{[4-(PROPAN-2-YLOXY)PHENYL]METHYL}-7-PROPYL-5H,6H,7H,8H-IMIDAZO[1,5-A]PYRAZINE-1,6-DICARBOXAMIDE	N6-CYCLOPENTYL-6-METHYL-8-OXO-N1-{[4-(PROPAN-2-YLOXY)PHENYL]METHYL}-7-PROPYL-5H,6H,7H,8H-IMIDAZO[1,5-A]PYRAZINE-1,6-DICARBOXAMIDE;AKOS021753498;NCGC00683793-01	495.284555	2.6570599999999995	both	mcescaf	pluskal_nencka_mce_5000_P20_id
LESXOEOAJVCZPN-UHFFFAOYSA-N	LESXOEOAJVCZPN	Cc1c2nc(OC3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)sc2c(C)cc1	Cc1c2nc(OC3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)sc2c(C)cc1	1286713-85-6	1286713-85-6;3-(2-(4-((4,7-dimethylbenzo[d]thiazol-2-yl)oxy)piperidin-1-yl)-2-oxoethyl)benzo[d]oxazol-2(3H)-one;3-(2-{4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1,3-benzoxazol-2-one;AKOS024527735;VU0528336-1;F5939-2783;3-[2-[4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one;Row98930	437.140927	3.362260000000002	positive	mcescaf	pluskal_nencka_mce_5000_P20_id
RZZNLAIIWBXFTF-UHFFFAOYSA-N	RZZNLAIIWBXFTF	O=C(O)Cc1c(-c2ccc(Cl)cc2)n2c(nc3c2ccs3)s1	O=C(O)Cc1c(-c2ccc(Cl)cc2)n2c(nc3c2ccs3)s1	AKOS016023761	AKOS016023761;AU-059/43521886;2-[11-(4-chlorophenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-10-yl]acetic acid;Row239816	347.979397	3.480640000000001	positive	mcescaf	pluskal_nencka_mce_5000_P20_id
CJURUNISWCKFPK-UHFFFAOYSA-N	CJURUNISWCKFPK	CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F	CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F	N~1~-{2-[(2-fluorophenyl)sulfanyl]benzyl}-N~1~,N~2~,N~2~-trimethyl-1,2-ethanediamine	N~1~-{2-[(2-fluorophenyl)sulfanyl]benzyl}-N~1~,N~2~,N~2~-trimethyl-1,2-ethanediamine;CHEMBL4097780;AKOS005066220;N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;AE-641/01085041;Row106414	318.156598	3.699570000000002	positive	mcescaf	pluskal_nencka_mce_5000_P20_id
QFJHXVLSICWSIO-UHFFFAOYSA-N	QFJHXVLSICWSIO	COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1	COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1	1-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine	1-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine;1-{2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethyl}-3,5-dimethylpiperidine;AJ-292/41721690;Row141583	337.225308	1.6898699999999995	positive	mcescaf	pluskal_nencka_mce_5000_P20_id
XTQUUBGVZFZJDJ-UHFFFAOYSA-N	XTQUUBGVZFZJDJ	Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1	Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1	STL491956	STL491956;AKOS032421773;AO-022/43512803;N-(3-cyclopropyl-4-oxo-3,4-dihydroquinazolin-6-yl)-2,5-dimethylthiazole-4-carboxamide;N-(3-cyclopropyl-4-oxo-3,4-dihydro-6-quinazolinyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide;N-(3-cyclopropyl-4-oxo-3,4-dihydroquinazolin-6-yl)-2,5-dimethyl-1,3-thiazole-4-carboxamide;Row194032	340.099397	2.9837700000000016	positive	mcescaf	pluskal_nencka_mce_5000_P20_id
XETXTEAPMQOLHX-UHFFFAOYSA-N	XETXTEAPMQOLHX	COc1ccccc1N1CCN(C(=O)C2C3C=CC(C3)C2C(=O)O)CC1	COc1ccccc1N1CCN(C(=O)C2C3C=CC(C3)C2C(=O)O)CC1	5703-07-1	5703-07-1;3-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[4-(2-METHOXYPHENYL)PIPERAZINE-1-CARBONYL]BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACID;CBMicro_028807;Cambridge id 5703071;Oprea1_657951;DTXSID50386427;STK375496;AKOS001691128;AKOS022070185;BIM-0028802.P001;EU-0016525;AB00094026-01;AK-968/11987351;3-{[4-(2-METHOXYPHENYL)PIPERAZINO]CARBONYL}BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACID;Row150254	356.173607	1.02368	missing	mcescaf	pluskal_nencka_mce_5000_P20_id
HSRIJCIMASAFRT-UHFFFAOYSA-N	HSRIJCIMASAFRT	CCN(CC)c1c2c(C)cc(C)nc2nc(C(=O)N2CCN(CC(C)C)CC2)n1	CCN(CC)c1c2c(C)cc(C)nc2nc(C(=O)N2CCN(CC(C)C)CC2)n1	N,N-DIETHYL-5,7-DIMETHYL-2-[4-(2-METHYLPROPYL)PIPERAZINE-1-CARBONYL]PYRIDO[2,3-D]PYRIMIDIN-4-AMINE	N,N-DIETHYL-5,7-DIMETHYL-2-[4-(2-METHYLPROPYL)PIPERAZINE-1-CARBONYL]PYRIDO[2,3-D]PYRIMIDIN-4-AMINE;AKOS021896543	398.27941	1.9284799999999995	positive	mcescaf	pluskal_nencka_mce_5000_P21_id
VTKQAQNKUHUXQD-UHFFFAOYSA-N	VTKQAQNKUHUXQD	O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1	O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1	1251686-70-0	1251686-70-0;N-(3,4-difluorophenyl)-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide;CHEMBL4583153;AKOS021971683;F3406-7382;N-(3,4-difluorophenyl)-N-(2-fluorobenzyl)-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide;1-{6-[2-(benzylamino)-2-oxoethyl]-7-oxo-6,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-2-yl}-N-methylpiperidine-4-carboxamide	418.071131	2.784560000000001	both	mcescaf	pluskal_nencka_mce_5000_P21_id
VNVOHNMAHZFULU-UHFFFAOYSA-N	VNVOHNMAHZFULU	CC(=O)Nc1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)n3ccccc3n2)cc1	CC(=O)Nc1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)n3ccccc3n2)cc1	3-(4-CHLOROPHENYL)-N-(4-ACETAMIDOPHENYL)IMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE	3-(4-CHLOROPHENYL)-N-(4-ACETAMIDOPHENYL)IMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE;AKOS024445267	404.104003	3.4552400000000016	positive	mcescaf	pluskal_nencka_mce_5000_P21_id
UOTAKPNQGXSUSO-UHFFFAOYSA-N	UOTAKPNQGXSUSO	O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21	O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21	74797-28-7	74797-28-7;N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)urea;1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea;Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)-;Oprea1_179312;DTXSID30996321;AKOS005066039;AE-641/30117035;N-benzyl-N'-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)urea;N'-Benzyl-N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)carbamimidic acid;Row107165	360.129634	4.554250000000003	both	mcescaf	pluskal_nencka_mce_5000_P21_id
BOJTYVQFSDEEIX-UHFFFAOYSA-N	BOJTYVQFSDEEIX	Cc1cc2c(cc1N)[nH]c1nc(=O)n(Cc3ccccc3)c(=O)c-1n2	Cc1cc2c(cc1N)[nH]c1nc(=O)n(Cc3ccccc3)c(=O)c-1n2	Row121783	Row121783	333.122575	2.02483	both	mcescaf	pluskal_nencka_mce_5000_P21_id
NZUZWIIVPRUDEP-UHFFFAOYSA-N	NZUZWIIVPRUDEP	CCOc1cc2cc(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc2cc1	CCOc1cc2cc(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc2cc1	667898-78-4	667898-78-4;2-chloro-6-ethoxy-3-(1-(methylsulfonyl)-3-(p-tolyl)-4,5-dihydro-1H-pyrazol-5-yl)quinoline;2-chloro-6-ethoxy-3-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline;2-chloro-6-ethoxy-3-[1-methanesulfonyl-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]quinoline;STK999066;AKOS022093457;F1292-0124;2-chloro-6-ethoxy-3-[3-(4-methylphenyl)-1-(methylsulfonyl)-4,5-dihydro-1H-pyrazol-5-yl]quinoline;Row221085	443.10704	3.651060000000003	positive	mcescaf	pluskal_nencka_mce_5000_P21_id
APILDSXOVHTVRI-UHFFFAOYSA-N	APILDSXOVHTVRI	O=C1Nc2c(cc(Br)cc2)C1(O)Cc1ccccn1	O=C1Nc2c(cc(Br)cc2)C1(O)Cc1ccccn1	99304-31-1	99304-31-1;3-(Pyridyl-2-methyl)-5-bromodioxindole;5-bromo-3-hydroxy-3-(2-pyridylmethyl)indolin-2-one;5-bromo-3-hydroxy-3-(pyridin-2-ylmethyl)-1H-indol-2-one;5-Bromo-3-hydroxy-3-(pyridin-2-ylmethyl)indolin-2-one;SMR000103712;BRN 5571678;Maybridge1_006362;1,3-Dihydro-5-bromo-3-hydroxy-3-(2-pyridinylmethyl)-2H-indol-2-one;2H-INDOL-2-ONE, 1,3-DIHYDRO-5-BROMO-3-HYDROXY-3-(2-PYRIDINYLMETHYL)-;Cambridge id 5664349;Oprea1_746768;Oprea1_830650;MLS000107748;MLS002539926;CHEMBL1533872;HMS559J04;DTXSID90912764;HMS2487B15;5-bromo-3-hydroxy-3-(2-pyridinylmethyl)-1,3-dihydro-2H-indol-2-one;CCG-22005;STK026243;AKOS000591949;AKOS022086951;CS-0325556;AB00092396-01;AG-690/37071301;SR-01000505452;SR-01000505452-1;5-Bromo-3-[(pyridin-2-yl)methyl]-3H-indole-2,3-diol;5-bromo-3-hydroxy-3-(pyridin-2-ylmethyl)-1,3-dihydro-2H-indol-2-one	318.00039	1.7364699999999995	both	mcescaf	pluskal_nencka_mce_5000_P21_id
WXCHSJFMWZVWRG-UHFFFAOYSA-N	WXCHSJFMWZVWRG	Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1	Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1	STL511098	STL511098;AKOS037491056;AO-365/43510956;3-[(tert-butylsulfanyl)methyl]-6-(2-methyl-3-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3-[(tert-butylsulfanyl)methyl]-6-(2-methylfuran-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row202876	308.076553	3.082270000000001	positive	mcescaf	pluskal_nencka_mce_5000_P21_id
QNKKPRWLJACOML-UHFFFAOYSA-N	QNKKPRWLJACOML	CC1=C(C(=O)OC(C)C)C(c2cc(Br)ccc2)N2C(=O)C(C)SC2=N1	CC1=C(C(=O)OC(C)C)C(c2cc(Br)ccc2)N2C(=O)C(C)SC2=N1	isopropyl 5-(3-bromophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate	isopropyl 5-(3-bromophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;620551-62-4;STK704372;AKOS001674717;AKOS016082281;propan-2-yl 5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;Z57393000;propan-2-yl 5-(3-bromophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;propan-2-yl 5-(3-bromophenyl)-2,7-dimethyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;Row234124	422.029976	3.994590000000003	positive	mcescaf	pluskal_nencka_mce_5000_P22_id
QCSDMDBEHPDVGE-UHFFFAOYSA-N	QCSDMDBEHPDVGE	Cc1nnc(-c2c(C)n(C)c(C)c2S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)o1	Cc1nnc(-c2c(C)n(C)c(C)c2S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)o1	N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrole-3-sulfonamide	N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrole-3-sulfonamide;HMS3561K10;AKOS021866758	443.199111	2.23639	positive	mcescaf	pluskal_nencka_mce_5000_P22_id
BOEBTTIGMHJUOR-UHFFFAOYSA-N	BOEBTTIGMHJUOR	CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1C	CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1C	SMR000105618	SMR000105618;isopropyl 4-(5-bromo-2-thienyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;propan-2-yl 4-(5-bromothiophen-2-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;CBMicro_042828;MLS000109678;MLS002540306;CHEMBL1536421;REGID_for_CID_2882897;HMS2310F20;STK034921;AKOS003261404;AKOS022078798;propan-2-yl 6-(5-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;NCGC00078645-02;BIM-0042822.P001;EU-0005041;AB00437917-07;AK-968/15359901;SR-01000433724;SR-01000433724-1;Row154454	372.014326	3.377590000000001	positive	mcescaf	pluskal_nencka_mce_5000_P22_id
YPOOGJFRPOJXFL-UHFFFAOYSA-N	YPOOGJFRPOJXFL	CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1	CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1	N-[1-(4,6-dimethylpyrimidin-2-yl)-4-cyanopyrazol-5-yl]-2-propylpentanamide	N-[1-(4,6-dimethylpyrimidin-2-yl)-4-cyanopyrazol-5-yl]-2-propylpentanamide;897552-31-7;N-[4-cyano-2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]-2-propylpentanamide;STK250637;AKOS002305688;AO-022/43451972;N-[4-cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]-2-propylpentanamide;N-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-yl]-2-propylpentanamide;Row192347	340.201159	2.570970000000001	negative	mcescaf	pluskal_nencka_mce_5000_P22_id
QTLWNRSRJCDGLP-UHFFFAOYSA-N	QTLWNRSRJCDGLP	CCOc1cccc(C=Nc2c3nc(C)cc(C)c3ccc2)c1O	CCOc1cccc(C=Nc2c3nc(C)cc(C)c3ccc2)c1O	2-{[(2,4-dimethyl-8-quinolinyl)imino]methyl}-6-ethoxyphenol	2-{[(2,4-dimethyl-8-quinolinyl)imino]methyl}-6-ethoxyphenol;AE-848/33587008;2-[(2,4-dimethylquinolin-8-yl)iminomethyl]-6-ethoxyphenol;Row108924	320.152478	2.8085600000000013	missing	mcescaf	pluskal_nencka_mce_5000_P22_id
BZDWCMYQYONFOB-UHFFFAOYSA-N	BZDWCMYQYONFOB	Cc1c(CCC(=O)Nc2cn(C)nc2)c(=O)n2[nH]c3ccccc3c2n1	Cc1c(CCC(=O)Nc2cn(C)nc2)c(=O)n2[nH]c3ccccc3c2n1	EiM08-38283	EiM08-38283;STL424167;STL476680;AKOS025259168;AKOS027472889;AO-022/43513429;3-(4-hydroxy-2-methylpyrimido[1,2-b]indazol-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)propanamide;Row194355	350.149124	1.5562499999999997	both	mcescaf	pluskal_nencka_mce_5000_P22_id
OLOALWRJSPWJRV-UHFFFAOYSA-N	OLOALWRJSPWJRV	Cc1c(C)cc(OCc2nn(CN3CCCCC3)c(=S)n2C)cc1	Cc1c(C)cc(OCc2nn(CN3CCCCC3)c(=S)n2C)cc1	5-[(3,4-dimethylphenoxy)methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione	5-[(3,4-dimethylphenoxy)methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione;311799-30-1;5-[(3,4-dimethylphenoxy)methyl]-4-methyl-2-(piperidin-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;Oprea1_601187;STK733154;AKOS001702289;5-[(3,4-dimethylphenoxy)methyl]-4-methyl-2-(1-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;AG-205/37086055;3-[(3,4-DIMETHYLPHENOXY)METHYL]-4-METHYL-1-[(PIPERIDIN-1-YL)METHYL]-4,5-DIHYDRO-1H-1,2,4-TRIAZOLE-5-THIONE;Row118214	346.182732	2.9637900000000013	missing	mcescaf	pluskal_nencka_mce_5000_P22_id
PJLKCQDPPNDPMJ-UHFFFAOYSA-N	PJLKCQDPPNDPMJ	COc1c(O)ccc(C2NN=C3SC=C(c4ccccc4)N3N2)c1	COc1c(O)ccc(C2NN=C3SC=C(c4ccccc4)N3N2)c1	2-methoxy-4-(6-phenyl-3,4-dihydro-2H-[1,3]thiazolo[3,2-b][1,2,4,5]tetraazin-3-yl)phenol	2-methoxy-4-(6-phenyl-3,4-dihydro-2H-[1,3]thiazolo[3,2-b][1,2,4,5]tetraazin-3-yl)phenol;AQ-143/43301597;2-methoxy-4-(6-phenyl-3,4-dihydro-2H-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-3-yl)phenol;Row229544	340.099397	1.7913599999999998	positive	mcescaf	pluskal_nencka_mce_5000_P22_id
XDYLHXCQCHHEFV-UHFFFAOYSA-N	XDYLHXCQCHHEFV	COc1ccccc1NS(=O)(=O)CCOc1ccc(F)cc1	COc1ccccc1NS(=O)(=O)CCOc1ccc(F)cc1	1215469-00-3	1215469-00-3;2-(4-fluorophenoxy)-N-(2-methoxyphenyl)ethane-1-sulfonamide;2-(4-fluorophenoxy)-N-(2-methoxyphenyl)ethanesulfonamide;AKOS024534321;F6171-0517;Row85861	325.078407	1.34957	negative	mcescaf	pluskal_nencka_mce_5001_A3_id
BQFGPDYLAWLHIV-UHFFFAOYSA-N	BQFGPDYLAWLHIV	CNC(=O)c1cn(Cc2cc(F)cc(F)c2)c2c(ccc(C(C)(C)C)c2)c1=O	CNC(=O)c1cn(Cc2cc(F)cc(F)c2)c2c(ccc(C(C)(C)C)c2)c1=O	7-tert-butyl-1-[(3,5-difluorophenyl)methyl]-N-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide	7-tert-butyl-1-[(3,5-difluorophenyl)methyl]-N-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide;2549005-01-6;AKOS040727575;F6782-3867;Row98768	384.164934	4.292440000000004	both	mcescaf	pluskal_nencka_mce_5001_A3_id
XXDBUSUNENTVTH-UHFFFAOYSA-N	XXDBUSUNENTVTH	Cc1nc2c(cccn2)c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1	Cc1nc2c(cccn2)c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1	942005-93-8	942005-93-8;N-(3-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3(4H)-yl)phenyl)-2-(trifluoromethyl)benzamide;N-(3-{2-methyl-4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-3-yl}phenyl)-2-(trifluoromethyl)benzamide;AKOS024629516;F2224-0210;N-[3-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-(trifluoromethyl)benzamide;Row88393	424.11471	4.096940000000003	both	mcescaf	pluskal_nencka_mce_5001_A3_id
SUWLHSPMWCUXEL-AWNIVKPZSA-N	SUWLHSPMWCUXEL	CC1SC(NN=Cc2cc(Br)ccc2)=NC1=O	CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O	Row115325	Row115325	310.972795	2.3357900000000003	both	mcescaf	pluskal_nencka_mce_5001_A3_id
JFMAUDVTPNIJRS-UHFFFAOYSA-N	JFMAUDVTPNIJRS	COc1cc(OC)c(NC(=O)CSC2=NC3(CCCCC3)Nc3ccccc23)cc1	COc1cc(OC)c(NC(=O)CSC2=NC3(CCCCC3)Nc3ccccc23)cc1	893786-82-8	893786-82-8;N-(2,4-dimethoxyphenyl)-2-(1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-ylsulfanyl)acetamide;N-(2,4-dimethoxyphenyl)-2-{1'H-spiro[cyclohexane-1,2'-quinazoline]sulfanyl}acetamide;STL134259;AKOS001975261;N-(2,4-dimethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclohexane]-4-ylsulfanylacetamide;VU0511259-1;F3165-0876;2-((1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-yl)thio)-N-(2,4-dimethoxyphenyl)acetamide;Row92435	425.177313	3.1674500000000005	missing	mcescaf	pluskal_nencka_mce_5001_A3_id
FGWNRHNKRMLOPG-UHFFFAOYSA-N	FGWNRHNKRMLOPG	CC(C)(C)OC(=O)NCc1cn(Cc2ccccc2F)nn1	CC(C)(C)OC(=O)NCc1cn(Cc2ccccc2F)nn1	tert-butyl N-({1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)carbamate	tert-butyl N-({1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)carbamate;2549013-24-1;AKOS040727566;F6782-3853;Row75191	306.149204	2.380780000000001	positive	mcescaf	pluskal_nencka_mce_5001_A3_id
PGRQFTQJZAQADN-UHFFFAOYSA-N	PGRQFTQJZAQADN	Cc1c(C)cc(S(=O)(=O)c2c(N3CCCC3)c3ccccc3nc2)cc1	Cc1c(C)cc(S(=O)(=O)c2c(N3CCCC3)c3ccccc3nc2)cc1	3-(3,4-dimethylbenzenesulfonyl)-4-(pyrrolidin-1-yl)quinoline	3-(3,4-dimethylbenzenesulfonyl)-4-(pyrrolidin-1-yl)quinoline;872209-39-7;3-(3,4-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylquinoline;AKOS001858891;CCG-138036;F1607-1066;Row94643	366.140199	3.150170000000002	positive	mcescaf	pluskal_nencka_mce_5001_A3_id
XSIAVDJMZCQZQX-UHFFFAOYSA-N	XSIAVDJMZCQZQX	CCN(CC)C(=O)Oc1cc(=O)n2CCCc3c2c1ccc3	CCN(CC)C(=O)Oc1cc(=O)n2CCCc3c2c1ccc3	5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl diethylcarbamate	5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl diethylcarbamate;274266-25-0;AE-406/41056683;(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) N,N-diethylcarbamate;Maybridge3_004481;Oprea1_256914;MLS000699560;CHEMBL1458176;DTXSID30353379;HMS1443L15;HMS2509J13;IDI1_015868;SMR000224703;Row105583	300.147393	2.742650000000001	positive	mcescaf	pluskal_nencka_mce_5001_A3_id
GTAFFSCXOYJHSY-UHFFFAOYSA-N	GTAFFSCXOYJHSY	CC(C)S(=O)(=O)n1c(N)nc2c1cc(Br)cc2	CC(C)S(=O)(=O)n1c(N)nc2c1cc(Br)cc2	6-bromo-1-(isopropylsulfonyl)-1H-benzimidazol-2-amine	6-bromo-1-(isopropylsulfonyl)-1H-benzimidazol-2-amine;6-bromo-1-propan-2-ylsulfonylbenzimidazol-2-amine;AQ-405/42300162;Row231428	316.98336	1.15827	positive	mcescaf	pluskal_nencka_mce_5001_A4_id
XBVWKPQPWJECOH-UHFFFAOYSA-N	XBVWKPQPWJECOH	CCC(C(=O)NCc1ccc(C(O)c2cscc2)s1)c1ccccc1	CCC(C(=O)NCc1ccc(C(O)c2cscc2)s1)c1ccccc1	1798024-09-5	1798024-09-5;N-((5-(hydroxy(thiophen-3-yl)methyl)thiophen-2-yl)methyl)-2-phenylbutanamide;N-({5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl}methyl)-2-phenylbutanamide;N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-phenylbutanamide;AKOS024556999;F6418-1564;Row87165	371.101371	4.482460000000003	positive	mcescaf	pluskal_nencka_mce_5001_A4_id
BUWZYNWNUYYWDY-UHFFFAOYSA-N	BUWZYNWNUYYWDY	CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1c(Cl)cc(Cl)cc1	CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1c(Cl)cc(Cl)cc1	1-sec-butyl-4-(2,4-dichlorophenyl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one	1-sec-butyl-4-(2,4-dichlorophenyl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one;1-butan-2-yl-4-(2,4-dichlorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione;667909-58-2;STL241286;AKOS000590526;AKOS022002985;AQ-161/41831063;1-(BUTAN-2-YL)-4-(2,4-DICHLOROPHENYL)-3-HYDROXY-1H,4H,6H,7H,8H-PYRAZOLO[3,4-E][1,4]THIAZEPIN-7-ONE;1-(butan-2-yl)-4-(2,4-dichlorophenyl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one;Row229963	385.041853	4.638760000000003	both	mcescaf	pluskal_nencka_mce_5001_A4_id
GPNGWOBKONOKJA-UHFFFAOYSA-N	GPNGWOBKONOKJA	O=C1C([S+]([O-])c2ccc(Cl)cc2)=C(O)c2cccc3cccc1c23	O=C1C([S+]([O-])c2ccc(Cl)cc2)=C(O)c2cccc3cccc1c23	2-[(4-chlorophenyl)sulfinyl]-3-hydroxy-1H-phenalen-1-one	2-[(4-chlorophenyl)sulfinyl]-3-hydroxy-1H-phenalen-1-one;2-(4-chlorophenyl)sulfinyl-3-hydroxyphenalen-1-one;AE-406/41056879;Row105616	354.011743	4.078050000000002	negative	mcescaf	pluskal_nencka_mce_5001_A4_id
BEWARSODUHVIJR-UHFFFAOYSA-N	BEWARSODUHVIJR	O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1	O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1	N-[1-(2-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide	N-[1-(2-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide;STK771124;AKOS001684659;AKOS022008414;N-[1-(2-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide;EU-0083805;UNM000000714801;AG-389/42091826;N-[1-(2-FLUOROPHENYL)-2,4,6-TRIOXO-5-(TRIFLUOROMETHYL)-1H,2H,3H,4H,5H,6H,7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL]THIOPHENE-2-CARBOXAMIDE;N-[1-(2-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-thiophenecarboxamide;Row119661	454.035889	2.9858400000000005	both	mcescaf	pluskal_nencka_mce_5001_A4_id
YDFQLOVWWOJZIC-UHFFFAOYSA-N	YDFQLOVWWOJZIC	CC(NC(=O)N1CCC2Cc3c(cccn3)C21)c1ccccc1	CC(NC(=O)N1CCC2Cc3c(cccn3)C21)c1ccccc1	SCHEMBL89907	SCHEMBL89907;AKOS005166993;AU-059/43515272;N-(1-phenylethyl)-3,3a,4,8b-tetrahydropyrrolo[2',3':3,4]cyclopenta[1,2-b]pyridine-1(2H)-carboxamide;Row239608	307.168462	3.3073700000000024	positive	mcescaf	pluskal_nencka_mce_5001_A4_id
VHNONHOQPJDIHX-UHFFFAOYSA-N	VHNONHOQPJDIHX	O=C(NCCNC(=O)c1ccc(Br)o1)c1cnccc1	O=C(NCCNC(=O)c1ccc(Br)o1)c1cnccc1	N-(2-{[(5-bromofuran-2-yl)carbonyl]amino}ethyl)pyridine-3-carboxamide	N-(2-{[(5-bromofuran-2-yl)carbonyl]amino}ethyl)pyridine-3-carboxamide;MLS001126656;CHEMBL2132291;HMS2971G07;N-[2-[(5-bromofuran-2-carbonyl)amino]ethyl]pyridine-3-carboxamide;STK318397;AKOS003376692;SMR000669775;AO-365/43264267;N-{2-[(5-bromo-2-furoyl)amino]ethyl}nicotinamide;Row199728	337.006203	1.48748	both	mcescaf	pluskal_nencka_mce_5001_A4_id
OPPBDPIJCANYJL-UHFFFAOYSA-N	OPPBDPIJCANYJL	CCc1ccc(OC(C)C(=O)Nc2cc(OCC3CCCO3)ccc2)cc1	CCc1ccc(OC(C)C(=O)Nc2cc(OCC3CCCO3)ccc2)cc1	2-(4-ethylphenoxy)-N-[3-(tetrahydro-2-furanylmethoxy)phenyl]propanamide	2-(4-ethylphenoxy)-N-[3-(tetrahydro-2-furanylmethoxy)phenyl]propanamide;2-(4-ethylphenoxy)-N-[3-(tetrahydrofuran-2-ylmethoxy)phenyl]propanamide;STL290097;AKOS003503697;AKOS022101200;AN-329/43465558;2-(4-ethylphenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]propanamide;Row176627	369.194008	2.852660000000001	positive	mcescaf	pluskal_nencka_mce_5001_A4_id
PWYDRUBBDQAQAN-UHFFFAOYSA-N	PWYDRUBBDQAQAN	Cc1nnc(C2CCCN(c3c4cc(F)ccc4ncn3)C2)o1	Cc1nnc(C2CCCN(c3c4cc(F)ccc4ncn3)C2)o1	6-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]quinazoline	6-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]quinazoline;2640954-00-1;AKOS040875197;Row71977	313.133888	1.92587	positive	mcescaf	pluskal_nencka_mce_5001_A5_id
RJNPMJBFVOXECP-UHFFFAOYSA-N	RJNPMJBFVOXECP	C#CCOc1c(OC)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl	C#CCOc1c(OC)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl	3-(9-[3-chloro-5-methoxy-4-(2-propynyloxy)phenyl]-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl)propanoic acid	3-(9-[3-chloro-5-methoxy-4-(2-propynyloxy)phenyl]-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl)propanoic acid;AH-487/41654137;3-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid;Row136361	483.144865	3.2691700000000017	both	mcescaf	pluskal_nencka_mce_5001_A5_id
FTZPMOCPKAJWJW-UHFFFAOYSA-N	FTZPMOCPKAJWJW	COCCOc1c(Cl)c(=O)n(-c2nc(OC)cc(OC)n2)nc1	COCCOc1c(Cl)c(=O)n(-c2nc(OC)cc(OC)n2)nc1	4-chloro-2-(4,6-dimethoxy-2-pyrimidinyl)-5-(2-methoxyethoxy)-3(2H)-pyridazinone	4-chloro-2-(4,6-dimethoxy-2-pyrimidinyl)-5-(2-methoxyethoxy)-3(2H)-pyridazinone;4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)-5-(2-methoxyethoxy)pyridazin-3-one;AP-501/42239364;Row218446	342.073097	0.04095	positive	mcescaf	pluskal_nencka_mce_5001_A5_id
AVEOHHJSWGFOKJ-UHFFFAOYSA-N	AVEOHHJSWGFOKJ	O=C1CC(c2ccccc2Cl)c2cc3c(cc2N1)OCCO3	O=C1CC(c2ccccc2Cl)c2cc3c(cc2N1)OCCO3	9-(2-chlorophenyl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one	9-(2-chlorophenyl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one;SCHEMBL880277;STK403899;AKOS000664441;AKOS022167740;WAY-337700;9-(2-chlorophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one;AE-848/42025019;Row109631	315.066221	2.17045	missing	mcescaf	pluskal_nencka_mce_5001_A5_id
MXFAEGNTLKLFQD-UHFFFAOYSA-N	MXFAEGNTLKLFQD	Nc1nc(SC(C(=O)c2ccccc2)c2ccccc2)nc(N)c1	Nc1nc(SC(C(=O)c2ccccc2)c2ccccc2)nc(N)c1	2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-1,2-diphenylethanone	2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-1,2-diphenylethanone;924423-65-4;2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone;STK357457;AKOS001258256;AKOS016872850;Z54347686;2-((4,6-diaminopyrimidin-2-yl)thio)-1,2-diphenylethanone;Row222663	336.104482	2.3786500000000004	positive	mcescaf	pluskal_nencka_mce_5001_A5_id
SUQUWOWOBYKCGO-UHFFFAOYSA-N	SUQUWOWOBYKCGO	O=c1ccccn1S(=O)(=O)c1c(Cl)ccc(Cl)c1	O=c1ccccn1S(=O)(=O)c1c(Cl)ccc(Cl)c1	1-[(2,5-dichlorophenyl)sulfonyl]-2(1H)-pyridinone	1-[(2,5-dichlorophenyl)sulfonyl]-2(1H)-pyridinone;Oprea1_231240;CHEMBL4990332;1-(2,5-dichlorophenyl)sulfonylpyridin-2-one;AI-204/31723045;Row139183	302.952369	3.183980000000002	missing	mcescaf	pluskal_nencka_mce_5001_A5_id
GZMDIBRJAVXBMB-UHFFFAOYSA-N	GZMDIBRJAVXBMB	O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nncs1	O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nncs1	4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)butanamide	4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)butanamide;HMS3453M07;MFCD09764507;AKOS001525372;AP-853/43405673;4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-1,3,4-thiadiazol-2-ylbutanamide;Row222564	349.040023	2.38756	both	mcescaf	pluskal_nencka_mce_5001_A5_id
BXGXTXCNFOCKMX-UHFFFAOYSA-N	BXGXTXCNFOCKMX	CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4c3cc(Cl)cc4)C2)c1	CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4c3cc(Cl)cc4)C2)c1	2380189-22-8	2380189-22-8;N-{1-[(5-chloro-1,2-benzoxazol-3-yl)methyl]azetidin-3-yl}-N-methyl-1-(propan-2-yl)-1H-imidazole-4-sulfonamide;AKOS040720411;N-[1-[(5-Chloro-1,2-benzoxazol-3-yl)methyl]azetidin-3-yl]-N-methyl-1-propan-2-ylimidazole-4-sulfonamide;Row77272	423.113188	2.1723600000000003	positive	mcescaf	pluskal_nencka_mce_5001_A5_id
VDQKXPSNVGKNBJ-UHFFFAOYSA-N	VDQKXPSNVGKNBJ	FC(F)(F)c1nc(OC2CCN(C3CCSCC3)CC2)ncc1	FC(F)(F)c1nc(OC2CCN(C3CCSCC3)CC2)ncc1	2-{[1-(thian-4-yl)piperidin-4-yl]oxy}-4-(trifluoromethyl)pyrimidine	2-{[1-(thian-4-yl)piperidin-4-yl]oxy}-4-(trifluoromethyl)pyrimidine;2415523-50-9;AKOS040706062;Row57565	347.127918	2.717080000000001	positive	mcescaf	pluskal_nencka_mce_5001_A6_id
XVEYJOHPCNIVCG-UHFFFAOYSA-N	XVEYJOHPCNIVCG	Cc1nc(C(F)(F)F)cc(N2CCN(C(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)n1	Cc1nc(C(F)(F)F)cc(N2CCN(C(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)n1	2034206-69-2	2034206-69-2;tert-butyl 2-(4-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)pyrrolidine-1-carboxylate;tert-butyl 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 2-{4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl}pyrrolidine-1-carboxylate;AKOS025326016;F6523-0504;Row78473	443.214424	2.36189	both	mcescaf	pluskal_nencka_mce_5001_A6_id
GROBMUNKDQYDRB-UHFFFAOYSA-N	GROBMUNKDQYDRB	O=C(Cc1ccc(Br)cc1)NC1CCN(c2nsnc2)CC1	O=C(Cc1ccc(Br)cc1)NC1CCN(c2nsnc2)CC1	2-(4-bromophenyl)-N-[1-(1,2,5-thiadiazol-3-yl)piperidin-4-yl]acetamide	2-(4-bromophenyl)-N-[1-(1,2,5-thiadiazol-3-yl)piperidin-4-yl]acetamide;2097897-95-3;AKOS040702170;F6549-1720;Row61857	380.030644	2.1929800000000004	both	mcescaf	pluskal_nencka_mce_5001_A6_id
VVJDGWNQKNNRCF-UHFFFAOYSA-N	VVJDGWNQKNNRCF	Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(OCCO)c1cccs1	Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(OCCO)c1cccs1	2034303-71-2	2034303-71-2;2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonamido]-1-(thiophen-2-yl)ethoxy}ethan-1-ol;N-(2-(2-hydroxyethoxy)-2-(thiophen-2-yl)ethyl)-1-isopropyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide;AKOS026705326;F6571-4047;N-[2-(2-hydroxyethoxy)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide;Row79410	387.128648	1.8987	both	mcescaf	pluskal_nencka_mce_5001_A6_id
ZUEBBJAKGODPED-UHFFFAOYSA-N	ZUEBBJAKGODPED	O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1	O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1	N-(3-(benzofuran-2-yl)propyl)-4-phenylbutanamide	N-(3-(benzofuran-2-yl)propyl)-4-phenylbutanamide;N-[3-(1-benzofuran-2-yl)propyl]-4-phenylbutanamide;2034414-98-5;AKOS026696197;CCG-355915;F6539-3649;Row91410	321.172879	3.9666600000000014	positive	mcescaf	pluskal_nencka_mce_5001_A6_id
GWMSPQWWDBNDKL-UHFFFAOYSA-N	GWMSPQWWDBNDKL	O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1	O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1	1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-(cyclopropanesulfonyl)-1,4-diazepane	1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-(cyclopropanesulfonyl)-1,4-diazepane;2549029-65-2;AKOS040723714;F6752-2967;Row99075	369.154469	2.691180000000001	positive	mcescaf	pluskal_nencka_mce_5001_A6_id
FEMVNLRMDTXALF-UHFFFAOYSA-N	FEMVNLRMDTXALF	CC1CCCC(NC(=O)CCCn2nnc3ccccc3c2=O)C1C	CC1CCCC(NC(=O)CCCn2nnc3ccccc3c2=O)C1C	1024193-62-1	1024193-62-1;N-(2,3-dimethylcyclohexyl)-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide;N-(2,3-dimethylcyclohexyl)-4-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)butanamide;Oprea1_857714;AKOS026703602;N-(2,3-dimethylcyclohexyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide;SR-01000565214;SR-01000565214-1;F6548-4355;Row60713	342.205576	2.984070000000001	positive	mcescaf	pluskal_nencka_mce_5001_A6_id
XLGOYKIWZMHZNE-UHFFFAOYSA-N	XLGOYKIWZMHZNE	Cc1cn2nc(OCC3CCN(C(=O)c4noc5c4CCCC5)CC3)ccc2n1	Cc1cn2nc(OCC3CCN(C(=O)c4noc5c4CCCC5)CC3)ccc2n1	2549001-51-4	2549001-51-4;3-{4-[({2-methylimidazo[1,2-b]pyridazin-6-yl}oxy)methyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole;AKOS040728874;Row72291	395.19574	1.94026	positive	mcescaf	pluskal_nencka_mce_5001_A6_id
LOMMRYJCCCWPRB-UHFFFAOYSA-N	LOMMRYJCCCWPRB	CCCOc1ccc(-n2nnc(C(=O)N3CCOCC3)c2C)cc1	CCCOc1ccc(-n2nnc(C(=O)N3CCOCC3)c2C)cc1	950248-13-2	950248-13-2;4-[5-methyl-1-(4-propoxyphenyl)-1H-1,2,3-triazole-4-carbonyl]morpholine;STL018170;AKOS002336426;VU0612975-1;F3375-1235;(5-methyl-1-(4-propoxyphenyl)-1H-1,2,3-triazol-4-yl)(morpholino)methanone;[5-methyl-1-(4-propoxyphenyl)-1H-1,2,3-triazol-4-yl](morpholin-4-yl)methanone;Row73496	330.169191	1.0750799999999998	positive	mcescaf	pluskal_nencka_mce_5001_A7_id
JALRQYDBNMXVOA-UHFFFAOYSA-N	JALRQYDBNMXVOA	N#Cc1c(SCC(=O)NCC(=O)O)nc2CCCCCc2c1	N#Cc1c(SCC(=O)NCC(=O)O)nc2CCCCCc2c1	({[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl}amino)acetic acid	({[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl}amino)acetic acid;AM-807/42946865;AKOS003678874;2-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]acetic acid;Row164655	319.099062	1.2429399999999995	both	mcescaf	pluskal_nencka_mce_5001_A7_id
ZNRWELKYFJBPSJ-UHFFFAOYSA-N	ZNRWELKYFJBPSJ	CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1	CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1	SMR000047804	SMR000047804;MLS000042713;MLS002584890;F1890-0052;CHEMBL1364885;HMS2367M04;STK593345;AKOS005185348;AB00397685-09;8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-[2-(morpholin-4-yl)ethyl]-3,7-dihydro-1H-purine-2,6-dione;872628-01-8;Row65931	418.269239	1.560450000000001	positive	mcescaf	pluskal_nencka_mce_5001_A7_id
NFXHDGUSRUCMFG-UHFFFAOYSA-N	NFXHDGUSRUCMFG	COc1ccc(OCCNC(=O)C2CCC(Cn3cnnn3)CC2)cc1	COc1ccc(OCCNC(=O)C2CCC(Cn3cnnn3)CC2)cc1	STL493678	STL493678;AKOS032421391;AO-022/43513823;N-[2-(4-methoxyphenoxy)ethyl]-4-(1H-tetraazol-1-ylmethyl)cyclohexanecarboxamide;N-[2-(4-methoxyphenoxy)ethyl]-4-(1H-tetrazol-1-ylmethyl)cyclohexanecarboxamide;Row194565	359.19574	0.7584800000000003	both	mcescaf	pluskal_nencka_mce_5001_A7_id
DRYIAVXDCKJWJW-UHFFFAOYSA-N	DRYIAVXDCKJWJW	O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12	O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12	872612-89-0	872612-89-0;N-(2H-1,3-benzodioxol-5-yl)-3-(2-cyclopentylacetamido)-1-benzofuran-2-carboxamide;N-(benzo[d][1,3]dioxol-5-yl)-3-(2-cyclopentylacetamido)benzofuran-2-carboxamide;AKOS024617376;N-(1,3-benzodioxol-5-yl)-3-[(2-cyclopentylacetyl)amino]-1-benzofuran-2-carboxamide;AB00677349-01;F1883-1384;Row103538	406.152872	2.7634300000000014	both	mcescaf	pluskal_nencka_mce_5001_A7_id
BVPFHNXNSPGKLR-UHFFFAOYSA-N	BVPFHNXNSPGKLR	COc1c(S(C)(=O)=O)ccc(C(=O)Oc2cc(=O)n(-c3ccccc3)c(-c3ccccc3)n2)c1C	COc1c(S(C)(=O)=O)ccc(C(=O)Oc2cc(=O)n(-c3ccccc3)c(-c3ccccc3)n2)c1C	6-oxo-1,2-diphenyl-1,6-dihydro-4-pyrimidinyl 3-methoxy-2-methyl-4-(methylsulfonyl)benzoate	6-oxo-1,2-diphenyl-1,6-dihydro-4-pyrimidinyl 3-methoxy-2-methyl-4-(methylsulfonyl)benzoate;(6-oxo-1,2-diphenylpyrimidin-4-yl) 3-methoxy-2-methyl-4-methylsulfonylbenzoate;AE-406/41056128;6-(2-methyl-3-methoxy-4-methylsulfonylbenzoyloxy)-2,3-diphenyl-4(3h)-pyrimidone;Row105441	490.119857	3.026830000000001	missing	mcescaf	pluskal_nencka_mce_5001_A7_id
OLSRJUIUFICLDA-UHFFFAOYSA-N	OLSRJUIUFICLDA	CCOC(=O)c1cn(CC)c2cc(-n3cc(C4CC4)nn3)c(F)cc2c1=O	CCOC(=O)c1cn(CC)c2cc(-n3cc(C4CC4)nn3)c(F)cc2c1=O	ethyl 7-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate	ethyl 7-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate;2387929-80-6;AKOS040727649;F6782-3996;Row81829	370.144119	2.967340000000001	both	mcescaf	pluskal_nencka_mce_5001_A7_id
GBNTUYVXOSSAIS-UHFFFAOYSA-N	GBNTUYVXOSSAIS	Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2-c2cc(Cl)ccc2)cc1	Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2-c2cc(Cl)ccc2)cc1	AKOS000586464	AKOS000586464;AKOS024305653;2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide;Row132131	386.09681	3.8687900000000015	both	mcescaf	pluskal_nencka_mce_5001_A7_id
KOJVDYOVCGBWPB-UHFFFAOYSA-N	KOJVDYOVCGBWPB	CCOc1c(Cl)ccc(S(=O)(=O)n2cc(C)nc2-c2ccccc2)c1	CCOc1c(Cl)ccc(S(=O)(=O)n2cc(C)nc2-c2ccccc2)c1	1-(4-chloro-3-ethoxyphenyl)sulfonyl-4-methyl-2-phenylimidazole	1-(4-chloro-3-ethoxyphenyl)sulfonyl-4-methyl-2-phenylimidazole;873588-64-8;1-chloro-2-ethoxy-4-[(4-methyl-2-phenylimidazolyl)sulfonyl]benzene;AKOS001286651;AF-399/43302223;Z199511506;2-chloro-5-[(4-methyl-2-phenyl-1H-imidazol-1-yl)sulfonyl]phenyl ethyl ether;Row113737	376.064841	3.142470000000002	positive	mcescaf	pluskal_nencka_mce_5001_A8_id
IYGASNNFQCVNJB-UHFFFAOYSA-N	IYGASNNFQCVNJB	Cc1ccc(N=C(C(=Nc2ccc(C)cc2)N2CCOCC2)N2CCOCC2)cc1	Cc1ccc(N=C(C(=Nc2ccc(C)cc2)N2CCOCC2)N2CCOCC2)cc1	4-methyl-N-{2-[(4-methylphenyl)imino]-1,2-dimorpholin-4-ylethylidene}aniline	4-methyl-N-{2-[(4-methylphenyl)imino]-1,2-dimorpholin-4-ylethylidene}aniline;N,N'-bis(4-methylphenyl)-1,2-dimorpholin-4-ylethane-1,2-diimine;AN-689/41741415;Row188379	406.236876	2.857400000000001	positive	mcescaf	pluskal_nencka_mce_5001_A8_id
NRZZNXMTWRNEIQ-UHFFFAOYSA-N	NRZZNXMTWRNEIQ	O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1	O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1	N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]cyclohexanecarboxamide	N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]cyclohexanecarboxamide;573941-42-1;NRZZNXMTWRNEIQ-UHFFFAOYSA-N;STK771285;STK851597;AKOS001746351;AKOS005630393;AKOS022018103;AG-389/42091702;SR-01000091510;SR-01000091510-1;Cyclohexanecarboxylic acid, (1-cyclohexyl-2,5-dioxo-4-trifluoromethylimidazolidin-4-yl)amide;N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]cyclohexanecarboxamide;N-[1-cyclohexyl-2-hydroxy-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]cyclohexanecarboxamide;Row119647	375.176976	2.8260000000000014	negative	mcescaf	pluskal_nencka_mce_5001_A8_id
WCGLMKAQHVFYQQ-UHFFFAOYSA-N	WCGLMKAQHVFYQQ	CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2cc3c(cc2)OCO3)c1C	CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2cc3c(cc2)OCO3)c1C	N-[3-(acetylamino)-2,4,6-trimethylbenzyl]-2-(1,3-benzodioxol-5-yloxy)acetamide	N-[3-(acetylamino)-2,4,6-trimethylbenzyl]-2-(1,3-benzodioxol-5-yloxy)acetamide;CHEMBL5021883;STK665837;AKOS005536182;AO-080/43441499;N-(3-ACETAMIDO-2,4,6-TRIMETHYLBENZYL)-2-(1,3-BENZODIOXOL-5-YLOXY)ACETAMIDE;N-[(3-acetamido-2,4,6-trimethylphenyl)methyl]-2-(1,3-benzodioxol-5-yloxy)acetamide;Row196373	384.168522	1.00748	both	mcescaf	pluskal_nencka_mce_5001_A8_id
BIQABKFYKJRXII-NSHDSACASA-N	BIQABKFYKJRXII	Nc1c(OC2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	314771-76-1	314771-76-1;(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine;(S)-N4-(3-chloro-4-fluorophenyl)-7-(tetrahydrofuran-3-yloxy)quinazoline-4,6-diamine;Afatinib metabolite M20;Q58L53U44Y;4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxyquinazoline-4,6-diamine;4,6-Quinazolinediamine, N4-(3-chloro-4-fluorophenyl)-7-(((3S)-tetrahydro-3-furanyl)oxy)-;N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine;C18H16ClFN4O2;MFCD18642925;N4-(3-chloro-4-fluorophenyl)-7-(((3S)-tetrahydro-3-furanyl)oxy)-4,6-quinazolinediamine;UNII-Q58L53U44Y;SCHEMBL1190515;AMY6966;DTXSID10575638;6-Amino-4-[(3-chloro-4-fluorophenyl)amino]-7-[[(S)-tetrahydro-3-furanyl]oxy]quinazoline;BIQABKFYKJRXII-NSHDSACASA-N;CS-M0993;AKOS016000567;DS-5451;AC-26216;Q27287020;(S)-N-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine;4-[(3-Chloro-4-fluorophenyl)amino]-6-amino-7-((S)-tetrahydrofuran-3-yloxy)-quinazoline;N~4~-(3-Chloro-4-fluorophenyl)-7-{[(3S)-oxolan-3-yl]oxy}quinazoline-4,6-diamine	374.094582	1.88314	both	mcescaf	pluskal_nencka_mce_5001_A8_id
RLDDOOILKIVGEU-UHFFFAOYSA-N	RLDDOOILKIVGEU	CCOC(=O)c1cc(I)c(-c2cc(C)no2)n1C	CCOC(=O)c1cc(I)c(-c2cc(C)no2)n1C	NSC693048	NSC693048;Ethyl 4-iodo-1-methyl-5-(3-methyl-5-isoxazolyl)-1H-pyrrole-2-carboxylate;CHEMBL1999851;ethyl 4-iodo-1-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrrole-2-carboxylate;NSC-693048;NCI60_033327;AQ-776/42801773;ethyl 4-iodo-1-methyl-5-(3-methylisoxazol-5-yl)pyrrole-2-carboxylate;Row232200	359.99709	2.28038	missing	mcescaf	pluskal_nencka_mce_5001_A8_id
QHFPUUSVICKZOS-UHFFFAOYSA-N	QHFPUUSVICKZOS	COCC(O)CN(CCO)CC(O)Cn1ccc2ccccc21	COCC(O)CN(CCO)CC(O)Cn1ccc2ccccc21	1-[(2-HYDROXY-3-METHOXYPROPYL)(2-HYDROXYETHYL)AMINO]-3-(1H-INDOL-1-YL)PROPAN-2-OL	1-[(2-HYDROXY-3-METHOXYPROPYL)(2-HYDROXYETHYL)AMINO]-3-(1H-INDOL-1-YL)PROPAN-2-OL;AKOS001718218;AKOS022010992;SR-01000161833;SR-01000161833-1;1-[2-hydroxyethyl-(2-hydroxy-3-methoxypropyl)amino]-3-indol-1-ylpropan-2-ol;1-{(2-hydroxyethyl)[2-hydroxy-3-(1H-indol-1-yl)propyl]amino}-3-methoxypropan-2-ol;Row217987	322.189257	-0.1246199999999992	positive	mcescaf	pluskal_nencka_mce_5001_A8_id
NLZSMWXSSYKHLL-UHFFFAOYSA-N	NLZSMWXSSYKHLL	CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O	CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O	MLS000699591	MLS000699591;CHEMBL1400027;HMS2543C15;1-(4-Chlorophenyl)-3-isopropyl-6-(4-pyridyl)-4-hydroxypyridine-2(1H)-one;SMR000224678;1-(4-chlorophenyl)-4-hydroxy-3-propan-2-yl-6-pyridin-4-ylpyridin-2-one;3-isopropyl-1-(4-chlorophenyl)-4-hydroxy-2(1H)-4',6-bipyridin-2-one;Row105515	340.097855	4.194640000000003	both	mcescaf	pluskal_nencka_mce_5001_A8_id
KKLMQZUUYYZOBM-UHFFFAOYSA-N	KKLMQZUUYYZOBM	COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1	COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1	STK963330	STK963330;6-iodo-3-(4-methoxyphenyl)-2-(5-methylfuran-2-yl)-1,2-dihydroquinazolin-4-one;6-iodo-3-(4-methoxyphenyl)-2-(5-methyl-2-furyl)-2,3-dihydro-4(1H)-quinazolinone;6-iodo-3-(4-methoxyphenyl)-2-(5-methylfuran-2-yl)-2,3-dihydroquinazolin-4(1H)-one;Row152004	460.02839	3.5845600000000024	both	mcescaf	pluskal_nencka_mce_5001_A9_id
UFMKOVATKIVMRP-UHFFFAOYSA-N	UFMKOVATKIVMRP	CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1	CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1	N-(2-ethylhexyl)-1-oxo-1H-isochromene-3-carboxamide	N-(2-ethylhexyl)-1-oxo-1H-isochromene-3-carboxamide;N-(2-ethylhexyl)-1-oxoisochromene-3-carboxamide;MLS000700490;CHEMBL1577557;HMS2525P22;STK963692;AKOS003792285;SMR000227307;AK-968/13408280;Row153432	301.167794	4.155960000000003	positive	mcescaf	pluskal_nencka_mce_5001_A9_id
HJPQNKRXWKKENN-UHFFFAOYSA-N	HJPQNKRXWKKENN	COc1cccc(C2N=C(Nc3c(C)cc(C)cc3)Nc3nc(C)cc(=O)n32)c1	COc1cccc(C2N=C(Nc3c(C)cc(C)cc3)Nc3nc(C)cc(=O)n32)c1	2-[(2,4-dimethylphenyl)amino]-4-(3-methoxyphenyl)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one	2-[(2,4-dimethylphenyl)amino]-4-(3-methoxyphenyl)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one;775291-75-3;2-(2,4-Dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one;STK210885;STK847847;AKOS001724211;AKOS005628031;AKOS016308274;2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one;AO-022/43356605;2-[(2,4-DIMETHYLPHENYL)AMINO]-4-(3-METHOXYPHENYL)-8-METHYL-1H,4H,6H-PYRIMIDO[1,2-A][1,3,5]TRIAZIN-6-ONE;2-[(2,4-dimethylphenyl)amino]-4-(3-methoxyphenyl)-8-methyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one;Row192028	389.185175	3.0750800000000007	both	mcescaf	pluskal_nencka_mce_5001_A9_id
ZOWCJGLMSUAKQE-UHFFFAOYSA-N	ZOWCJGLMSUAKQE	Cc1cc(C)c(S(=O)(=O)N2CCCC2C(O)(c2ccccc2)c2ccccc2)c(C)c1	Cc1cc(C)c(S(=O)(=O)N2CCCC2C(O)(c2ccccc2)c2ccccc2)c(C)c1	Row218162	Row218162	435.186815	4.319500000000004	positive	mcescaf	pluskal_nencka_mce_5001_A9_id
LJDPZQTZCQWYKS-UHFFFAOYSA-N	LJDPZQTZCQWYKS	OC(CN1CCCCCC1)CN(c1ccccc1)c1ccccc1	OC(CN1CCCCCC1)CN(c1ccccc1)c1ccccc1	1-(1-azepanyl)-3-(diphenylamino)-2-propanol	1-(1-azepanyl)-3-(diphenylamino)-2-propanol;1-(azepan-1-yl)-3-(N-phenylanilino)propan-2-ol;Oprea1_035543;Oprea1_308960;CHEMBL1619597;STK528638;AKOS000633213;AKOS016316502;1-(azepan-1-yl)-3-(diphenylamino)propan-2-ol;AB00076224-01;AE-641/10055047;BRD-A06771352-001-01-9;Row106770	324.220164	3.3003800000000023	positive	mcescaf	pluskal_nencka_mce_5001_A9_id
AQOXRNJUEXJAJL-UHFFFAOYSA-N	AQOXRNJUEXJAJL	CC(C)C(C(=O)Nc1c2CSCc2nn1C)n1cccc1	CC(C)C(C(=O)Nc1c2CSCc2nn1C)n1cccc1	3-methyl-N-(2-methyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl)-2-(1H-pyrrol-1-yl)butanamide	3-methyl-N-(2-methyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl)-2-(1H-pyrrol-1-yl)butanamide;STL491692;AKOS037484987;Row194104	304.135782	2.31417	both	mcescaf	pluskal_nencka_mce_5001_A9_id
OAQKWMKKNKHXFL-UHFFFAOYSA-N	OAQKWMKKNKHXFL	CCOc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccccc3F)CC2)cc1	CCOc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccccc3F)CC2)cc1	1049479-71-1	1049479-71-1;1-(4-((1-(4-ethoxyphenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)-2-(2-fluorophenoxy)ethanone;1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone;1-(4-{[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}piperazin-1-yl)-2-(2-fluorophenoxy)ethan-1-one;AKOS024502965;VU0638951-1;F5250-1283;Row102998	440.197217	0.7537600000000009	both	mcescaf	pluskal_nencka_mce_5001_A9_id
ANVJFIICAFPERK-UHFFFAOYSA-N	ANVJFIICAFPERK	CCCCCC(=O)Nc1ncc2C(=O)CC(c3ccco3)Cc2n1	CCCCCC(=O)Nc1ncc2C(=O)CC(c3ccco3)Cc2n1	N-[7-(2-furyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]hexanamide	N-[7-(2-furyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]hexanamide;N-[7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]hexanamide;374099-73-7;N-[7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]hexanamide;STK130702;AKOS000508582;AKOS021621213;AK-968/15361493;SR-01000453874;SR-01000453874-1;Row154931	327.158292	2.956360000000001	positive	mcescaf	pluskal_nencka_mce_5001_A9_id
DNPQXKIRYRVAEE-UHFFFAOYSA-N	DNPQXKIRYRVAEE	O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1	O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1	AO-854/43484615	AO-854/43484615;2-{2-[(3,4-difluorobenzoyl)amino]ethoxy}ethyl 3,4-difluorobenzoate;Row209180	385.093721	2.736980000000001	both	mcescaf	pluskal_nencka_mce_5001_A10_id
WCZDUFOLQSSLBU-UHFFFAOYSA-N	WCZDUFOLQSSLBU	COC(=O)CCS(=O)(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(C)cc1	COC(=O)CCS(=O)(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(C)cc1	AKOS016393191	AKOS016393191;methyl 3-[({2-(2-furyl)-2-[(4-methylphenyl)sulfonyl]ethyl}amino)sulfonyl]propanoate;methyl 3-[[2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]sulfamoyl]propanoate;Row234749	415.075944	1.3680899999999996	positive	mcescaf	pluskal_nencka_mce_5001_A10_id
HDGAWFHDNOTQMM-UHFFFAOYSA-N	HDGAWFHDNOTQMM	Cc1c2c(N)c(C(=O)c3c(F)cc(F)cc3)sc2nc(C(F)(F)F)c1	Cc1c2c(N)c(C(=O)c3c(F)cc(F)cc3)sc2nc(C(F)(F)F)c1	[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl](2,4-difluorophenyl)methanone	[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl](2,4-difluorophenyl)methanone;AM-807/14146976;STK317268;AKOS003796371;[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,4-difluorophenyl)methanone;Row164195	372.035575	3.687050000000001	positive	mcescaf	pluskal_nencka_mce_5001_A10_id
VGQFDACVALUMCR-UHFFFAOYSA-N	VGQFDACVALUMCR	CC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)CC1CCS(=O)(=O)C1	CC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)CC1CCS(=O)(=O)C1	2-(4-chlorophenoxy)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]propanehydrazide	2-(4-chlorophenoxy)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]propanehydrazide;AKOS002389203;2-(4-chlorophenoxy)-N'-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]propanohydrazide;Row223934	374.07032	0.6170899999999999	negative	mcescaf	pluskal_nencka_mce_5001_A10_id
LLVLFPAARFZTSA-UHFFFAOYSA-N	LLVLFPAARFZTSA	Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1	Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1	3-methyl-N-[2-(4-methyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide	3-methyl-N-[2-(4-methyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide;STL196820;AKOS000369833;3-methyl-N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide;AR-196/42727279;3-methyl-N-[2-(4-methyl-5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide;Row232389	478.215095	1.88417	both	mcescaf	pluskal_nencka_mce_5001_A10_id
CTQRZAITVBRFQD-UHFFFAOYSA-N	CTQRZAITVBRFQD	COc1c2[nH]c(C)c(CN3CCCC3)c(=O)c2c(OC)cc1	COc1c2[nH]c(C)c(CN3CCCC3)c(=O)c2c(OC)cc1	5,8-dimethoxy-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-quinolin-4-one	5,8-dimethoxy-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-quinolin-4-one;5,8-dimethoxy-2-methyl-3-(1-pyrrolidinylmethyl)-4-quinolinol;AKOS002244182;Row234873	302.163043	1.88675	positive	mcescaf	pluskal_nencka_mce_5001_A10_id
QRSQCHAMGNNKHE-UHFFFAOYSA-N	QRSQCHAMGNNKHE	CC(=O)Nc1ncc(S(=O)(=O)NC(=O)c2ccccc2)s1	CC(=O)Nc1ncc(S(=O)(=O)NC(=O)c2ccccc2)s1	AKOS000279348	AKOS000279348;AU-059/43521953;N-{5-[(benzoylamino)sulfonyl]-1,3-thiazol-2-yl}acetamide;Row239835	325.019098	0.6768699999999996	both	mcescaf	pluskal_nencka_mce_5001_A10_id
LKPYVMSYBZFGDR-UHFFFAOYSA-N	LKPYVMSYBZFGDR	Cc1ccc(NC(=S)Nc2cc3nsnc3cc2)cc1	Cc1ccc(NC(=S)Nc2cc3nsnc3cc2)cc1	1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methylphenyl)thiourea	1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methylphenyl)thiourea;664350-38-3;N-(2,1,3-benzothiadiazol-5-yl)-N'-(4-methylphenyl)thiourea;Oprea1_780834;STL327602;AKOS022131139;Row136300	300.050338	2.5642700000000005	both	mcescaf	pluskal_nencka_mce_5001_A10_id
YJTJORQWMLCRGZ-UHFFFAOYSA-N	YJTJORQWMLCRGZ	Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1	Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1	[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl](2-hydroxy-4,6-dimethylpyridin-3-yl)methanone	[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl](2-hydroxy-4,6-dimethylpyridin-3-yl)methanone;EiM08-38894;STL425175;STL496704;AKOS025260107;AKOS027474551;3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one;3-{[4-(4-CHLOROPHENYL)-4-HYDROXYPIPERIDINO]CARBONYL}-4,6-DIMETHYL-2(1H)-PYRIDINONE;3-[4-(4-CHLOROPHENYL)-4-HYDROXYPIPERIDINE-1-CARBONYL]-4,6-DIMETHYL-1H-PYRIDIN-2-ONE;Row193955	360.12407	3.449990000000001	both	mcescaf	pluskal_nencka_mce_5001_A11_id
YHFRPJSNJODYKE-UHFFFAOYSA-N	YHFRPJSNJODYKE	CCC(C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1	CCC(C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1	1-sec-butyl-4-(3,4,5-trimethoxybenzyl)piperazine	1-sec-butyl-4-(3,4,5-trimethoxybenzyl)piperazine;1-(butan-2-yl)-4-(3,4,5-trimethoxybenzyl)piperazine;CBMicro_049890;Oprea1_130618;Oprea1_288519;1-butan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;STK136233;AKOS000551902;AKOS022080413;BIM-0049701.P001;AK-968/15362273;1-(SEC-BUTYL)-4-(3,4,5-TRIMETHOXYBENZYL)PIPERAZINE;Row155196	322.225643	1.1865600000000014	positive	mcescaf	pluskal_nencka_mce_5001_A11_id
MCWCAAJLZAOSDJ-UHFFFAOYSA-N	MCWCAAJLZAOSDJ	Cc1cc(C)c(C(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c(=O)[nH]1	Cc1cc(C)c(C(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c(=O)[nH]1	STL566998	STL566998;AKOS032421075;AKOS037624055;2-hydroxy-N-[2-(3-hydroxy-2-oxoquinoxalin-1(2H)-yl)ethyl]-4,6-dimethylpyridine-3-carboxamide;N-(2-(3-hydroxy-2-oxoquinoxalin-1(2H)-yl)ethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide;Row194438	354.132805	2.5320599999999995	both	mcescaf	pluskal_nencka_mce_5001_A11_id
CEVXNXJGTYHRCT-UHFFFAOYSA-N	CEVXNXJGTYHRCT	O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1	O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1	N-(3,4-dichlorophenyl)-4-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)cyclohexanecarboxamide	N-(3,4-dichlorophenyl)-4-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)cyclohexanecarboxamide;STK275453;AKOS003306773;AKOS022074976;N-(3,4-dichlorophenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide;Row141556	434.116398	4.141190000000003	both	mcescaf	pluskal_nencka_mce_5001_A11_id
DMBDSVAUFNAKHL-UHFFFAOYSA-N	DMBDSVAUFNAKHL	Cc1cc(C)c(C(=O)CSc2nnc(-c3c(Cl)cc(Cl)cc3)n2N)c(C)c1	Cc1cc(C)c(C(=O)CSc2nnc(-c3c(Cl)cc(Cl)cc3)n2N)c(C)c1	2-{[4-amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,4,6-trimethylphenyl)ethanone	2-{[4-amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,4,6-trimethylphenyl)ethanone;STK139203;AKOS003594285;2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone;AO-080/42479582;2-{[4-amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-mesitylethanone;Row195762	420.057838	4.159090000000003	both	mcescaf	pluskal_nencka_mce_5001_A11_id
AVZVFACXTAYYOW-UHFFFAOYSA-N	AVZVFACXTAYYOW	Cc1cc(C)c(NC(=O)CC2SC(Nc3cc(C)c(C)cc3)=NC2=O)c(C)c1	Cc1cc(C)c(NC(=O)CC2SC(Nc3cc(C)c(C)cc3)=NC2=O)c(C)c1	Row121300	Row121300	395.166748	3.6326300000000025	both	mcescaf	pluskal_nencka_mce_5001_A11_id
GJBCVRIEQZUGIX-UHFFFAOYSA-N	GJBCVRIEQZUGIX	CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1	CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1	Row188213	Row188213	310.029124	2.1968499999999995	both	mcescaf	pluskal_nencka_mce_5001_A11_id
OBUJQPRMTVEICT-FYJGNVAPSA-N	OBUJQPRMTVEICT	CC(C(=O)NN=Cc1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O	CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O	N-(2-{2-[3-bromo-4-(dimethylamino)benzylidene]hydrazino}-1-methyl-2-oxoethyl)-N-phenylmethanesulfonamide	N-(2-{2-[3-bromo-4-(dimethylamino)benzylidene]hydrazino}-1-methyl-2-oxoethyl)-N-phenylmethanesulfonamide;MLS000539726;CHEMBL3213028;STL026465;AKOS003207440;AKOS022090352;SMR000162042;AH-487/40936783;N-(1-{(2E)-2-[3-bromo-4-(dimethylamino)benzylidene]hydrazinyl}-1-oxopropan-2-yl)-N-phenylmethanesulfonamide (non-preferred name);N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide;Row136212	466.067424	2.00397	both	mcescaf	pluskal_nencka_mce_5001_A11_id
JXKSIMBNJXGGBC-UHFFFAOYSA-N	JXKSIMBNJXGGBC	Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1	Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1	SMSSF-0625944	SMSSF-0625944;EiM08-38979;STL493839;AKOS027474620;AMS_CNC_ID-1809130076;AO-022/43513605;2-(2,5-dimethyl-1H-pyrrol-1-yl)-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]acetamide;2-(2,5-DIMETHYL-1H-PYRROL-1-YL)-N-[4-(2-PYRIDYL)-1,3-THIAZOL-2-YL]ACETAMIDE;2-(2,5-dimethyl-1H-pyrrol-1-yl)-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]acetamide;Row194450	312.104482	2.3920900000000005	both	mcescaf	pluskal_nencka_mce_5001_A12_id
CXNSVSMYHQZWIC-UHFFFAOYSA-N	CXNSVSMYHQZWIC	CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1	CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1	431884-84-3	431884-84-3;ethyl 2-(2-(3-(2-bromobenzoyl)thioureido)thiazol-4-yl)acetate;ethyl 2-[2-[(2-bromobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate;ethyl 2-[2-({[(2-bromophenyl)formamido]methanethioyl}amino)-1,3-thiazol-4-yl]acetate;Oprea1_676439;MLS000662681;CHEMBL1353964;HMS2563O16;STK873199;AKOS001400339;SMR000270135;VU0275099-3;AB00115324-01;F3345-0633;Z247611658;ethyl [2-({[(2-bromobenzoyl)amino]carbonothioyl}amino)-1,3-thiazol-4-yl]acetate;ethyl [2-({[(2-bromophenyl)carbonyl]carbamothioyl}amino)-1,3-thiazol-4-yl]acetate;Row112057	426.965995	2.647970000000001	both	mcescaf	pluskal_nencka_mce_5001_A12_id
ZZFXMVWAXOAYAJ-UHFFFAOYSA-N	ZZFXMVWAXOAYAJ	CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	8-(2-chlorophenoxy)-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione	8-(2-chlorophenoxy)-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione;8-(2-chlorophenoxy)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione;STL412342;AKOS001689912;AN-989/42148306;SR-01000086955;SR-01000086955-1;8-(2-chlorophenoxy)-1,3-dimethyl-7-(propan-2-yl)-3,7-dihydro-1H-purine-2,6-dione;Row191302	348.098918	2.9068400000000016	positive	mcescaf	pluskal_nencka_mce_5001_A12_id
YYLFAEGJLWNQDJ-UHFFFAOYSA-N	YYLFAEGJLWNQDJ	COc1cc(C(O)c2cc3c(cc2CO)OCO3)cc(OC)c1OC	COc1cc(C(O)c2cc3c(cc2CO)OCO3)cc(OC)c1OC	[6-(hydroxymethyl)-1,3-benzodioxol-5-yl](3,4,5-trimethoxyphenyl)methanol	[6-(hydroxymethyl)-1,3-benzodioxol-5-yl](3,4,5-trimethoxyphenyl)methanol;[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-(3,4,5-trimethoxyphenyl)methanol;AC-776/15493107;Row105169	348.120903	-0.4610800000000001	positive	mcescaf	pluskal_nencka_mce_5001_A12_id
MRKNWPQTXLKLHV-UHFFFAOYSA-N	MRKNWPQTXLKLHV	CCOc1ccc(C(=O)Oc2c(C(C)=O)c(OCC)cc(OCC)c2I)cc1	CCOc1ccc(C(=O)Oc2c(C(C)=O)c(OCC)cc(OCC)c2I)cc1	2-acetyl-3,5-diethoxy-6-iodophenyl4-ethoxybenzoate	2-acetyl-3,5-diethoxy-6-iodophenyl4-ethoxybenzoate;(2-acetyl-3,5-diethoxy-6-iodophenyl) 4-ethoxybenzoate;Row203374	498.053936	2.9500400000000013	positive	mcescaf	pluskal_nencka_mce_5001_A12_id
CFSIHCAUHXNDFB-UHFFFAOYSA-N	CFSIHCAUHXNDFB	CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1c(F)ccc(F)c1)N2	CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1c(F)ccc(F)c1)N2	ethyl 4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate	ethyl 4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate;HMS3566E06;AKOS021794345	429.186398	3.570870000000002	positive	mcescaf	pluskal_nencka_mce_5001_A12_id
KTLBDBUVOUICSC-UHFFFAOYSA-N	KTLBDBUVOUICSC	CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1	CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1	6-chloro-4',4'-dimethyl-7-hydroxy-1',3',5',6'-tetrahydro-4-thien-2-ylspiro[chromane-2,6'-pyrimidine]-2'(1'H)-thione	6-chloro-4',4'-dimethyl-7-hydroxy-1',3',5',6'-tetrahydro-4-thien-2-ylspiro[chromane-2,6'-pyrimidine]-2'(1'H)-thione;MLS000540121;CHEMBL1344709;HMS2309F13;STK773968;AKOS001726636;AKOS022017054;6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione;SMR000162580;AQ-729/41641704;6-CHLORO-7-HYDROXY-4',4'-DIMETHYL-4-(THIOPHEN-2-YL)-3,4-DIHYDROSPIRO[1-BENZOPYRAN-2,2'-[1,5]DIAZINANE]-6'-THIONE;6-chloro-7-hydroxy-6',6'-dimethyl-4-(thiophen-2-yl)-3,4,5',6'-tetrahydro-1'H-spiro[chromene-2,4'-pyrimidine]-2'(3'H)-thione;Row231804	394.057648	3.3299600000000016	both	mcescaf	pluskal_nencka_mce_5001_A12_id
VEAKSCPELCXKSI-UHFFFAOYSA-N	VEAKSCPELCXKSI	CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cc2c(cc1)OCO2	CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cc2c(cc1)OCO2	4-acetyl-5-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-morpholin-4-ylpropyl)-1,5-dihydro-2H-pyrrol-2-one	4-acetyl-5-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-morpholin-4-ylpropyl)-1,5-dihydro-2H-pyrrol-2-one;AG-690/40639671;CCG-20558;AKOS001657701;AKOS022000776;3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one;SR-01000496315;SR-01000496315-1;4-ACETYL-5-(1,3-BENZODIOXOL-5-YL)-3-HYDROXY-1-(3-MORPHOLINOPROPYL)-1,5-DIHYDRO-2H-PYRROL-2-ONE;Row131785	388.163436	0.442470000000001	both	mcescaf	pluskal_nencka_mce_5001_A12_id
SZBQOQOLJQMUFK-UHFFFAOYSA-N	SZBQOQOLJQMUFK	Cc1ccc(C(=O)NC2(C(F)(F)F)N=C(c3ccccc3F)NC2=O)cc1	Cc1ccc(C(=O)NC2(C(F)(F)F)N=C(c3ccccc3F)NC2=O)cc1	N-[2-(2-fluorophenyl)-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-4-methylbenzamide	N-[2-(2-fluorophenyl)-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-4-methylbenzamide;AG-389/42091815;MFCD03861617;AKOS001684382;AKOS022008340;N-[2-(2-fluorophenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-4-yl]-4-methylbenzamide;Row119657	379.09439	2.5349900000000005	missing	mcescaf	pluskal_nencka_mce_5001_A13_id
KQWMBSZCXFDGIL-UHFFFAOYSA-N	KQWMBSZCXFDGIL	CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1	CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1	N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide	N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide;N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)-2-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)acetamide;N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide;STL349992;AKOS022102767;AO-022/43454238;N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide;Row193198	427.108958	2.1612400000000003	both	mcescaf	pluskal_nencka_mce_5001_A13_id
WVISGYYNEUSFFY-UHFFFAOYSA-N	WVISGYYNEUSFFY	COc1c(Br)cc(C(=O)COC(=O)c2cc3c(cc2)C(=O)c2ccccc2-3)cc1	COc1c(Br)cc(C(=O)COC(=O)c2cc3c(cc2)C(=O)c2ccccc2-3)cc1	2-(3-bromo-4-methoxyphenyl)-2-oxoethyl 9-oxo-9H-fluorene-3-carboxylate	2-(3-bromo-4-methoxyphenyl)-2-oxoethyl 9-oxo-9H-fluorene-3-carboxylate;[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 9-oxofluorene-3-carboxylate;STK862829;AKOS005609688;AG-690/15441465;Row129305	450.010286	3.6475300000000015	missing	mcescaf	pluskal_nencka_mce_5001_A13_id
DUHNOMLVDLCAGT-UHFFFAOYSA-N	DUHNOMLVDLCAGT	CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1	CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1	N-(4-iodophenyl)-2-(3-methyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl)acetamide	N-(4-iodophenyl)-2-(3-methyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl)acetamide;N-(4-Iodophenyl)-2-(3-oxo-6-methyl-2,3,4,5-tetrahydropyridazine-4-yl)acetamide;SR-01000297911;SR-01000297911-1;Row198222	371.013075	1.7511899999999998	both	mcescaf	pluskal_nencka_mce_5001_A13_id
QTMFPICDRKUAQW-UHFFFAOYSA-N	QTMFPICDRKUAQW	COc1c(NC(=O)N(C)c2ccc(Oc3nnc(C)cc3)cc2)cc(Cl)cc1	COc1c(NC(=O)N(C)c2ccc(Oc3nnc(C)cc3)cc2)cc(Cl)cc1	1207004-83-8	1207004-83-8;3-(5-chloro-2-methoxyphenyl)-1-methyl-1-{4-[(6-methylpyridazin-3-yl)oxy]phenyl}urea;3-(5-chloro-2-methoxyphenyl)-1-methyl-1-(4-((6-methylpyridazin-3-yl)oxy)phenyl)urea;AKOS024516343;VU0649551-1;SR-01000924157;SR-01000924157-1;F5645-0012;Row91090	398.114568	2.70446	positive	mcescaf	pluskal_nencka_mce_5001_A13_id
ITPGHISYQZEBSS-UHFFFAOYSA-N	ITPGHISYQZEBSS	Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1	Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1	7,8-dimethyl-2-(2-thienyl)-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one	7,8-dimethyl-2-(2-thienyl)-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one;CCG-238876;AO-476/43380650;SR-01000003597;SR-01000003597-1;4,5-dimethyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one;Row204576	333.006425	3.6937700000000016	positive	mcescaf	pluskal_nencka_mce_5001_A13_id
PTCJEQBJDABWCV-UHFFFAOYSA-N	PTCJEQBJDABWCV	O=C(COC(=O)c1ccncc1)c1cc(Cl)c(Cl)cc1	O=C(COC(=O)c1ccncc1)c1cc(Cl)c(Cl)cc1	2-(3,4-dichlorophenyl)-2-oxoethyl isonicotinate	2-(3,4-dichlorophenyl)-2-oxoethyl isonicotinate;MLS000707927;[2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate;SMR000288994;cid_902793;CHEMBL1505893;BDBM67271;2-(3,4-dichlorophenyl)-2-oxoethyl pyridine-4-carboxylate;DTXSID301324202;HMS2755P19;STL354473;AKOS000604702;524042-10-2;MLS-0279490.0001;AK-918/41945477;Z19684431;isonicotinic acid [2-(3,4-dichlorophenyl)-2-keto-ethyl] ester;[2-(3,4-dichlorophenyl)-2-oxidanylidene-ethyl] pyridine-4-carboxylate;4-pyridinecarboxylic acid [2-(3,4-dichlorophenyl)-2-oxoethyl] ester;Row146886	308.995949	3.3186800000000014	positive	mcescaf	pluskal_nencka_mce_5001_A13_id
KHVICBZYTNFPFH-UHFFFAOYSA-N	KHVICBZYTNFPFH	CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1	CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1	3,6,7-trimethyl-N-[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide	3,6,7-trimethyl-N-[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide;STK907036;AKOS005183226;3,6,7-trimethyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide;AR-318/42872632;Row232513	361.091869	3.8280800000000026	both	mcescaf	pluskal_nencka_mce_5001_A13_id
XIYOOLMAXQZEPW-UHFFFAOYSA-N	XIYOOLMAXQZEPW	COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1	COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1	2-(4-benzylphenoxy)-1-(3-methoxyphenyl)ethanone	2-(4-benzylphenoxy)-1-(3-methoxyphenyl)ethanone;STK115303;AKOS003290350;AK-918/41424202;Row146353	332.141244	3.458750000000002	positive	mcescaf	pluskal_nencka_mce_5001_A14_id
JOTYGPRTUGULGF-UHFFFAOYSA-N	JOTYGPRTUGULGF	COc1cc(OC)c(CN2CCN(Cc3ccncc3)CC2)cc1	COc1cc(OC)c(CN2CCN(Cc3ccncc3)CC2)cc1	1-(2,4-dimethoxybenzyl)-4-(pyridin-4-ylmethyl)piperazine	1-(2,4-dimethoxybenzyl)-4-(pyridin-4-ylmethyl)piperazine;CBMicro_038728;Oprea1_041545;Oprea1_132956;1-[(2,4-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;STK139142;AKOS000551889;CCG-321630;NCGC00343595-01;BIM-0038848.P001;1-(2,4-DIMETHOXYBENZYL)-4-(4-PYRIDYLMETHYL)PIPERAZINE;Row155095	327.194677	1.3823599999999996	positive	mcescaf	pluskal_nencka_mce_5001_A14_id
GTKIRYKODMTYFQ-UHFFFAOYSA-N	GTKIRYKODMTYFQ	O=c1nc(Cc2csc3c2cc(Cl)cc3)[nH]c2ccccc12	O=c1nc(Cc2csc3c2cc(Cl)cc3)[nH]c2ccccc12	Row104609	Row104609	326.028062	4.315630000000003	both	mcescaf	pluskal_nencka_mce_5001_A14_id
HROVAQLKIIJONG-UHFFFAOYSA-N	HROVAQLKIIJONG	Cc1n[nH]c(C)c1CNC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C	Cc1n[nH]c(C)c1CNC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C	STL493171	STL493171;AKOS037485763;Nalpha-(tert-butoxycarbonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyltryptophanamide;Row194188	425.24269	2.62318	both	mcescaf	pluskal_nencka_mce_5001_A14_id
VUZRNSJFWJTIPX-UHFFFAOYSA-N	VUZRNSJFWJTIPX	CC(C)(C)c1noc(Cc2nnc(-c3ccc(F)cc3)o2)n1	CC(C)(C)c1noc(Cc2nnc(-c3ccc(F)cc3)o2)n1	2-[(3-TERT-BUTYL-1,2,4-OXADIAZOL-5-YL)METHYL]-5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOLE	2-[(3-TERT-BUTYL-1,2,4-OXADIAZOL-5-YL)METHYL]-5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOLE;AKOS021739861	302.117904	2.602850000000001	positive	mcescaf	pluskal_nencka_mce_5001_A14_id
GEKBSQBYBXYIQQ-UHFFFAOYSA-N	GEKBSQBYBXYIQQ	CCCn1nnnc1NC(=O)COc1ccc(Br)cc1	CCCn1nnnc1NC(=O)COc1ccc(Br)cc1	2-(4-bromophenoxy)-N-(1-propyl-1H-tetraazol-5-yl)acetamide	2-(4-bromophenoxy)-N-(1-propyl-1H-tetraazol-5-yl)acetamide;Oprea1_281864;MLS000663442;2-(4-bromophenoxy)-N-(1-propyltetrazol-5-yl)acetamide;CHEMBL1605830;HMS2615C12;AKOS003199249;SMR000292593;AP-970/41681997;SR-01000264669;SR-01000264669-1;2-(4-bromophenoxy)-N-(1-propyl-1H-tetrazol-5-yl)acetamide;Row225018	339.033087	1.02008	both	mcescaf	pluskal_nencka_mce_5001_A14_id
YPYJDADWPXNJBB-UHFFFAOYSA-N	YPYJDADWPXNJBB	O=S(=O)(CC1CC(c2ccccc2)=NN1c1ccccc1)N1CCOCC1	O=S(=O)(CC1CC(c2ccccc2)=NN1c1ccccc1)N1CCOCC1	4-{[(1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-yl)methyl]sulfonyl}morpholine	4-{[(1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-yl)methyl]sulfonyl}morpholine;919971-15-6;4-[(2,5-diphenyl-3,4-dihydropyrazol-3-yl)methylsulfonyl]morpholine;4-(((1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-yl)methyl)sulfonyl)morpholine;STK522290;AKOS003402655;AP-853/43405372;Row222367	385.146013	1.89628	positive	mcescaf	pluskal_nencka_mce_5001_A14_id
VORPQUCDSMJZQV-UHFFFAOYSA-N	VORPQUCDSMJZQV	Cc1cc(C)nc(N(C)NC(=S)NC(=O)c2ccccc2)n1	Cc1cc(C)nc(N(C)NC(=S)NC(=O)c2ccccc2)n1	N-{[2-(4,6-dimethyl-2-pyrimidinyl)-2-methylhydrazino]carbothioyl}benzamide	N-{[2-(4,6-dimethyl-2-pyrimidinyl)-2-methylhydrazino]carbothioyl}benzamide;N-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]carbamothioyl]benzamide;AR-299/42656338;Row232486	315.115381	1.2043999999999997	both	mcescaf	pluskal_nencka_mce_5001_A14_id
ZKLUNVKGUSLYHZ-UHFFFAOYSA-N	ZKLUNVKGUSLYHZ	CC(C)CN1CC(C(=O)Nc2nnc(-c3cnccc3)s2)CC1=O	CC(C)CN1CC(C(=O)Nc2nnc(-c3cnccc3)s2)CC1=O	EiM08-38385	EiM08-38385;STL424253;STL476690;AKOS025259247;AKOS027472902;AO-022/43513602;1-isobutyl-5-oxo-N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-pyrrolidinecarboxamide;1-ISOBUTYL-5-OXO-N-[5-(3-PYRIDYL)-1,3,4-THIADIAZOL-2-YL]-3-PYRROLIDINECARBOXAMIDE;1-(2-methylpropyl)-5-oxo-N-[(2Z)-5-(pyridin-3-yl)-1,3,4-thiadiazol-2(3H)-ylidene]pyrrolidine-3-carboxamide;1-(2-methylpropyl)-5-oxo-N-[5-(pyridin-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide;Row194447	345.125946	1.2824699999999996	both	mcescaf	pluskal_nencka_mce_5001_A15_id
BEYBCICFDJDJTD-UHFFFAOYSA-N	BEYBCICFDJDJTD	CCCN(CCC)C(=O)c1c(C)nc(COc2ccc(C)cc2)s1	CCCN(CCC)C(=O)c1c(C)nc(COc2ccc(C)cc2)s1	4-methyl-2-[(4-methylphenoxy)methyl]-N,N-dipropyl-1,3-thiazole-5-carboxamide	4-methyl-2-[(4-methylphenoxy)methyl]-N,N-dipropyl-1,3-thiazole-5-carboxamide;AKOS004932603;Row235037	346.171499	3.919890000000003	positive	mcescaf	pluskal_nencka_mce_5001_A15_id
ZGYVIYQLPTWWFU-UHFFFAOYSA-N	ZGYVIYQLPTWWFU	COc1ccc(C2Nn3c(nnc3-c3cc4ccccc4o3)S2)cc1	COc1ccc(C2Nn3c(nnc3-c3cc4ccccc4o3)S2)cc1	4-[3-(1-benzofuran-2-yl)-5,6-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl methyl ether	4-[3-(1-benzofuran-2-yl)-5,6-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl methyl ether;AP-435/43467397;3-(1-benzofuran-2-yl)-6-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row218256	350.083747	2.6143300000000007	positive	mcescaf	pluskal_nencka_mce_5001_A15_id
MSCNGXKSVDVJRW-UHFFFAOYSA-N	MSCNGXKSVDVJRW	O=C1Cc2c(ccc(Cl)c2)N1C(=O)NS(=O)(=O)c1ccccc1	O=C1Cc2c(ccc(Cl)c2)N1C(=O)NS(=O)(=O)c1ccccc1	AKOS000279386	AKOS000279386;AU-059/43521859;N-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)carbonyl]benzenesulfonamide;Row239811	350.012806	1.78427	missing	mcescaf	pluskal_nencka_mce_5001_A15_id
BAOVRTLMWZRGTG-UHFFFAOYSA-N	BAOVRTLMWZRGTG	COCCOC(=O)c1c(N)n(CCc2cc(OC)c(OC)cc2)c2nc3ccccc3nc12	COCCOC(=O)c1c(N)n(CCc2cc(OC)c(OC)cc2)c2nc3ccccc3nc12	2-methoxyethyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate	2-methoxyethyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate;2-methoxyethyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate;500104-81-4;STK546497;AKOS005475001;AO-022/43455004;Row193532	450.19032	0.958110000000002	both	mcescaf	pluskal_nencka_mce_5001_A15_id
QAFLWFJTMWHCQW-UHFFFAOYSA-N	QAFLWFJTMWHCQW	Cc1cc(NC(=O)CSc2nc3c(cc(C)c(C)c3)[nH]2)no1	Cc1cc(NC(=O)CSc2nc3c(cc(C)c(C)c3)[nH]2)no1	2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide	2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;STK361519;AKOS005441943;Row222644	316.099397	2.12579	both	mcescaf	pluskal_nencka_mce_5001_A15_id
LJBFDDHUPCXESI-UHFFFAOYSA-N	LJBFDDHUPCXESI	COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O	COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O	Row220801	Row220801	308.046692	0.98415	negative	mcescaf	pluskal_nencka_mce_5001_A15_id
UDWCMBHZUNQXPA-UHFFFAOYSA-N	UDWCMBHZUNQXPA	FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1	FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1	24337-46-0	24337-46-0;2,6-diphenyl-4,4-bis(trifluoromethyl)-1H-1,3,5-triazine;2,6-diphenyl-4,4-bis(trifluoromethyl)-1,4-dihydro-1,3,5-triazine;UDWCMBHZUNQXPA-UHFFFAOYSA-N;ChemDiv3_007192;CHEMBL4944513;DTXSID60340999;HMS1493G20;AKOS001719390;IDI1_025102;NCGC00177882-01;BRD-K60509502-001-01-3;2,6-Diphenyl-4,4-bis-trifluoromethyl-1,4-dihydro-[1,3,5]triazine;1,3,5-Triazine, 1,4-dihydro-2,6-diphenyl-4,4-bis(trifluoromethyl)-;Row119426	371.085717	4.194680000000003	both	mcescaf	pluskal_nencka_mce_5001_A15_id
RLWSYIWXOMDGSP-UHFFFAOYSA-N	RLWSYIWXOMDGSP	COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O	COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O	2-(7,8-dimethoxy-1-oxophthalazin-2(1H)-yl)-N-(4-(2-(dimethylamino)ethoxy)phenyl)acetamide	2-(7,8-dimethoxy-1-oxophthalazin-2(1H)-yl)-N-(4-(2-(dimethylamino)ethoxy)phenyl)acetamide;2-(7,8-dimethoxy-1-oxophthalazin-2(1H)-yl)-N-{4-[2-(dimethylamino)ethoxy]phenyl}acetamide;STL494507;AKOS032422583;AO-022/43512893;2-(7,8-dimethoxy-1-oxo-2(1H)-phthalazinyl)-N-{4-[2-(dimethylamino)ethoxy]phenyl}acetamide;Row194078	426.19032	0.696430000000001	positive	mcescaf	pluskal_nencka_mce_5001_A16_id
YMRCSKYJFITUMF-KTZMUZOWSA-N	YMRCSKYJFITUMF	O=c1c2c(ncn1N=Cc1c(F)cccc1F)scc2-c1ccc(Cl)cc1	O=c1c2c(ncn1/N=C/c1c(F)cccc1F)scc2-c1ccc(Cl)cc1	5-(4-chlorophenyl)-3-[(2,6-difluorobenzylidene)amino]thieno[2,3-d]pyrimidin-4(3H)-one	5-(4-chlorophenyl)-3-[(2,6-difluorobenzylidene)amino]thieno[2,3-d]pyrimidin-4(3H)-one;AKOS001062953;5-(4-chlorophenyl)-3-[(E)-(2,6-difluorophenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one;AF-399/40703915;Z49649078;5-(4-chlorophenyl)-3-{[(E)-(2,6-difluorophenyl)methylidene]amino}thieno[2,3-d]pyrimidin-4(3H)-one;Row111689	401.020117	4.975540000000003	positive	mcescaf	pluskal_nencka_mce_5001_A16_id
WMQSTCKFNZABQE-UHFFFAOYSA-N	WMQSTCKFNZABQE	CCCCN1C(=O)CC(Sc2c(C(=O)O)cccn2)C1=O	CCCCN1C(=O)CC(Sc2c(C(=O)O)cccn2)C1=O	2-[(1-butyl-2,5-dioxo-3-pyrrolidinyl)sulfanyl]nicotinic acid	2-[(1-butyl-2,5-dioxo-3-pyrrolidinyl)sulfanyl]nicotinic acid;AP-906/41650570;MLS000661139;CHEMBL1408507;HMS2665E23;STL020454;2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid;AKOS001055563;AKOS016317896;SMR000299342;SR-01000260229;SR-01000260229-1;Z56976998;2-[(1-butyl-2,5-dioxo-3-pyrrolidinyl)thio]nicotinic acid;2-[(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]pyridine-3-carboxylic acid;Row223257	308.083078	1.63678	both	mcescaf	pluskal_nencka_mce_5001_A16_id
KGPKZMNEMUSZEH-UHFFFAOYSA-N	KGPKZMNEMUSZEH	Cc1cc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)ccc1	Cc1cc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)ccc1	1-(3-methylphenyl)-3-{[5-(phenylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}pyrrolidine-2,5-dione	1-(3-methylphenyl)-3-{[5-(phenylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}pyrrolidine-2,5-dione;522660-35-1;3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione;STK139387;AKOS002225031;AKOS016302050;AJ-292/41685889;3-((5-(phenylamino)-1,3,4-thiadiazol-2-yl)thio)-1-(m-tolyl)pyrrolidine-2,5-dione;3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-methylphenyl)-2,5-pyrrolidinedione;3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-methylphenyl)dihydro-1H-pyrrole-2,5-dione;Row141194	396.071468	2.7097700000000007	both	mcescaf	pluskal_nencka_mce_5001_A16_id
JAUFEEHUBCBQOC-UHFFFAOYSA-N	JAUFEEHUBCBQOC	COc1cccc(Nc2ncc3CN(Cc4cc(Br)cs4)CCc3n2)c1	COc1cccc(Nc2ncc3CN(Cc4cc(Br)cs4)CCc3n2)c1	6-[(4-BROMOTHIOPHEN-2-YL)METHYL]-N-(3-METHOXYPHENYL)-5H,6H,7H,8H-PYRIDO[4,3-D]PYRIMIDIN-2-AMINE	6-[(4-BROMOTHIOPHEN-2-YL)METHYL]-N-(3-METHOXYPHENYL)-5H,6H,7H,8H-PYRIDO[4,3-D]PYRIMIDIN-2-AMINE;HMS3510M03;AKOS002010467	430.046294	3.223340000000002	positive	mcescaf	pluskal_nencka_mce_5001_A16_id
HEHGEGYGBSXOSO-UHFFFAOYSA-N	HEHGEGYGBSXOSO	COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c(-c2ccccc2)cs1	COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c(-c2ccccc2)cs1	methyl 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-phenylthiophene-2-carboxylate	methyl 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-phenylthiophene-2-carboxylate;899725-02-1;STL095548;AKOS002028508;methyl 3-{[(5-chloro-2,4-dimethoxyphenyl)amino]sulfonyl}-4-phenylthiophene-2-carboxylate;VU0511750-1;F3166-0468;methyl 3-(N-(5-chloro-2,4-dimethoxyphenyl)sulfamoyl)-4-phenylthiophene-2-carboxylate;Row103829	467.026407	2.824930000000001	both	mcescaf	pluskal_nencka_mce_5001_A16_id
YGVVCNBLRXNKHC-UHFFFAOYSA-N	YGVVCNBLRXNKHC	O=C(NC(=S)Nc1ncc(I)cc1)c1cccs1	O=C(NC(=S)Nc1ncc(I)cc1)c1cccs1	N-[(5-iodopyridin-2-yl)carbamothioyl]thiophene-2-carboxamide	N-[(5-iodopyridin-2-yl)carbamothioyl]thiophene-2-carboxamide;STL355718;AKOS003197779;AN-465/41598945;SR-01000260345;SR-01000260345-1;N-(5-iodopyridin-2-yl)-N'-(thien-2-ylcarbonyl)thiourea;Row177823	388.915352	2.4391800000000003	both	mcescaf	pluskal_nencka_mce_5001_A16_id
RUCWEYBMCQHPJC-UHFFFAOYSA-N	RUCWEYBMCQHPJC	O=c1c(C2OCC3(CO2)CC2C=CC3C2)coc2ccccc12	O=c1c(C2OCC3(CO2)CC2C=CC3C2)coc2ccccc12	2'-(4-oxo-4H-chromen-3-yl)-spiro(bicyclo[2.2.1]hept-2-ene-6,5'-[1,3]dioxane)	2'-(4-oxo-4H-chromen-3-yl)-spiro(bicyclo[2.2.1]hept-2-ene-6,5'-[1,3]dioxane);3-(spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxan]-2'-yl)-4H-chromen-4-one;STK736580;3-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-ylchromen-4-one;AKOS003390515;AKOS022019289;CCG-342457;AO-080/43441711;3-{SPIRO[BICYCLO[2.2.1]HEPTANE-2,3'-[1,5]DIOXAN]-5-EN-6'-YL}-4H-CHROMEN-4-ONE;3-spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxan]-2'-yl-4H-chromen-4-one;Row196506	310.120509	3.8375600000000025	positive	mcescaf	pluskal_nencka_mce_5001_A16_id
WDXUSIDRWUUKJN-UHFFFAOYSA-N	WDXUSIDRWUUKJN	Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1	Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1	3,5-bis(4-morpholinylcarbonyl)phenylamine	3,5-bis(4-morpholinylcarbonyl)phenylamine;Oprea1_538786;Benzenamine, 3,5-dimorpholoyl-;WDXUSIDRWUUKJN-UHFFFAOYSA-N;[3-amino-5-(morpholine-4-carbonyl)phenyl]-morpholin-4-ylmethanone;STK114029;AKOS000597702;3,5-Bis(4-morpholinylcarbonyl)aniline #;AO-080/12094151;SR-01000369646;SR-01000369646-1;(5-aminobenzene-1,3-diyl)bis(morpholin-4-ylmethanone);Row195163	319.153206	-0.2764299999999993	positive	mcescaf	pluskal_nencka_mce_5001_A17_id
WVLHTLFQBUUAAX-UHFFFAOYSA-N	WVLHTLFQBUUAAX	C1=Nn2c(nnc2-c2ccncc2)SC(c2ccccc2)=C1	C1=Nn2c(nnc2-c2ccncc2)SC(c2ccccc2)=C1	8-phenyl-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine	8-phenyl-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine;8-Phenyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine;875005-70-2;HMS1697D15;STK723735;AKOS000725676;SDCCGSBI-0139603.P001;AN-465/43369858;8-phenyl-3-(pyridin-4-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine;4-{8-PHENYL-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZEPIN-3-YL}PYRIDINE;Row181153	305.073516	2.778060000000001	both	mcescaf	pluskal_nencka_mce_5001_A17_id
MYTHDDPRIDIHPS-ZHHSLPHTSA-N	MYTHDDPRIDIHPS	CC(=O)Nc1ccc(N2CC34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1	CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1	Row192495	Row192495	367.153206	0.4487799999999999	both	mcescaf	pluskal_nencka_mce_5001_A17_id
NLJPIBKRLGVNLY-UHFFFAOYSA-N	NLJPIBKRLGVNLY	CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)OCc2c-3onc2)CC1	CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)OCc2c-3onc2)CC1	ETHYL 1-{4H-CHROMENO[3,4-D][1,2]OXAZOLE-8-SULFONYL}PIPERIDINE-4-CARBOXYLATE	ETHYL 1-{4H-CHROMENO[3,4-D][1,2]OXAZOLE-8-SULFONYL}PIPERIDINE-4-CARBOXYLATE;HMS3555A04;AKOS002152530	392.104207	1.19265	positive	mcescaf	pluskal_nencka_mce_5001_A17_id
MBBBYMSLFIAIAL-UHFFFAOYSA-N	MBBBYMSLFIAIAL	COc1coc(C(=O)Nc2nnc(C3CCC3)s2)cc1=O	COc1coc(C(=O)Nc2nnc(C3CCC3)s2)cc1=O	N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide	N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide;STL567577;AKOS032424683;AO-022/43513953;N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-5-methoxy-4-oxopyran-2-carboxamide;Row194633	307.062677	1.96715	negative	mcescaf	pluskal_nencka_mce_5001_A17_id
OULVCUAHHVEUBB-UHFFFAOYSA-N	OULVCUAHHVEUBB	c1ccc2c(c1)C(=NNc1nncc3ccccc13)c1ccccc1-2	c1ccc2c(c1)C(=NNc1nncc3ccccc13)c1ccccc1-2	9H-fluoren-9-one 1-phthalazinylhydrazone	9H-fluoren-9-one 1-phthalazinylhydrazone;N-(fluoren-9-ylideneamino)phthalazin-1-amine;AN-652/14704011;Row184840	322.121846	3.176230000000001	positive	mcescaf	pluskal_nencka_mce_5001_A17_id
NPHFDKAEYQLXKR-UHFFFAOYSA-N	NPHFDKAEYQLXKR	Cc1c(-n2nnnc2SCSc2nnnn2-c2c(C)cccc2C)c(C)ccc1	Cc1c(-n2nnnc2SCSc2nnnn2-c2c(C)cccc2C)c(C)ccc1	5,5'-[methylenebis(thio)]bis[1-(2,6-dimethylphenyl)-1H-tetrazole]	5,5'-[methylenebis(thio)]bis[1-(2,6-dimethylphenyl)-1H-tetrazole];SMR000072573;MLS000088325;MLS000910965;CHEMBL1568162;HMS2430G18;1-(2,6-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethylsulfanyl]tetrazole;AN-989/41518697;1-(2,6-dimethylphenyl)-5-[({[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]sulfanyl}methyl)sulfanyl]-1H-tetraazole;Row191223	424.125235	2.8987000000000007	positive	mcescaf	pluskal_nencka_mce_5001_A17_id
SRYTYMJSRISDJH-UHFFFAOYSA-N	SRYTYMJSRISDJH	Cc1nn(CC(=O)n2nc(C)c(Br)c2C)c(C)c1Cl	Cc1nn(CC(=O)n2nc(C)c(Br)c2C)c(C)c1Cl	4-bromo-1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,5-dimethyl-1H-pyrazole	4-bromo-1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,5-dimethyl-1H-pyrazole;CHEMBL4971114;AP-124/43383416;1-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone;Row210659	344.003951	2.850740000000001	positive	mcescaf	pluskal_nencka_mce_5001_A17_id
CQKHENXHLAUMBH-UHFFFAOYSA-N	CQKHENXHLAUMBH	Cc1cc(=O)oc2c1ccc(OC1OC(C)C(O)C(O)C1O)c2	Cc1cc(=O)oc2c1ccc(OC1OC(C)C(O)C(O)C1O)c2	4-Methylumbelliferyl-alpha-L-rhamnopyranoside	4-Methylumbelliferyl-alpha-L-rhamnopyranoside;SCHEMBL9612705;AKOS030242416;SB48691;FT-0619138;FT-0619145;FT-0642621;FT-0772679;4-Methylumbelliferyl beta-D-fucoside, glycosidase substrate;4-Methylumbelliferyl beta-L-fucoside, glycosidase substrate;4-Methylumbelliferyl alpha-L-rhamnopyranoside, glycosidase substrate;Row239576	322.105253	0.2620699999999999	negative	mcescaf	pluskal_nencka_mce_5001_A18_id
XSOAWGUZQZQXON-UHFFFAOYSA-N	XSOAWGUZQZQXON	Nc1nonc1-c1noc(-c2ccccc2Br)n1	Nc1nonc1-c1noc(-c2ccccc2Br)n1	4-[5-(2-Bromophenyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine	4-[5-(2-Bromophenyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine;MLS000045568;SMR000027525;XSOAWGUZQZQXON-UHFFFAOYSA-N;MLS002589582;cid_603377;CHEMBL1466452;BDBM62708;HMS2405K09;STK765280;AKOS001757420;AG-205/40650554;SR-01000534003;SR-01000534003-1;Z2065673071;[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]furazan-3-yl]amine;1,2,5-Oxadiazol-3-amine, 4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-;4-[5-(2-Bromophenyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine #;Row118713	306.970487	0.9906500000000004	missing	mcescaf	pluskal_nencka_mce_5001_A18_id
UZKQJJFUEJDXDD-UHFFFAOYSA-N	UZKQJJFUEJDXDD	O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1	O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1	N-{2-CYCLOBUTYL-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-8-YL}-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXAMIDE	N-{2-CYCLOBUTYL-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-8-YL}-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXAMIDE;AKOS024452269	366.076217	3.570450000000002	both	mcescaf	pluskal_nencka_mce_5001_A18_id
UCXYYQZQVXTWCI-UHFFFAOYSA-N	UCXYYQZQVXTWCI	CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1	CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1	N-[1-{[(2-furylmethyl)amino]carbonyl}-3-(methylsulfanyl)propyl]benzamide	N-[1-{[(2-furylmethyl)amino]carbonyl}-3-(methylsulfanyl)propyl]benzamide;MLS000051889;CHEMBL2143867;HMS2484G08;AKOS003298356;N-[1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;SMR000081025;AO-080/42479279;SR-01000293566;SR-01000293566-1;Z27672204;N-[1-{[(2-furylmethyl)amino]carbonyl}-3-(methylthio)propyl]benzamide (non-preferred name);Row195657	332.119463	2.33808	both	mcescaf	pluskal_nencka_mce_5001_A18_id
OWIHSWHMZYMEMP-UHFFFAOYSA-N	OWIHSWHMZYMEMP	CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1	CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1	MLS000531696	MLS000531696;5-(benzylthio)-3-(4-chlorophenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole;SMR000136674;5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole;MLS003906361;CHEMBL1365533;SCHEMBL13225626;BDBM50878;cid_1051128;HMS2451A17;AE-848/42278405;5-(benzylthio)-3-(4-chlorophenyl)-1-mesyl-1,2,4-triazole;3-(4-chlorophenyl)-1-methylsulfonyl-5-(phenylmethylthio)-1,2,4-triazole;benzyl3-(4-chlorophenyl)-1-(methylsulfonyl)-1H-1,2,4-triazol-5-ylsulfide;3-(4-chlorophenyl)-1-methylsulfonyl-5-(phenylmethylsulfanyl)-1,2,4-triazole;Row109736	379.021596	3.1557600000000017	positive	mcescaf	pluskal_nencka_mce_5001_A18_id
MFDDBQMTPPONPY-UHFFFAOYSA-N	MFDDBQMTPPONPY	CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1	CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1	5-ethyl-2-methoxy-N-[4-(2-thienylcarbonyl)phenyl]benzenesulfonamide	5-ethyl-2-methoxy-N-[4-(2-thienylcarbonyl)phenyl]benzenesulfonamide;5-ethyl-2-methoxy-N-[4-(thiophene-2-carbonyl)phenyl]benzenesulfonamide;AKOS003295656;AO-080/42479901;Row195865	401.07555	3.2357400000000025	both	mcescaf	pluskal_nencka_mce_5001_A18_id
AWAFOYFVBURKGN-UHFFFAOYSA-N	AWAFOYFVBURKGN	COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc(C)cs1)C(F)(F)F	COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc(C)cs1)C(F)(F)F	AKOS003295213	AKOS003295213;methyl 3,3,3-trifluoro-2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate;methyl 3,3,3-trifluoro-2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-[(phenoxyacetyl)amino]propanoate;Row119400	403.081362	1.59249	positive	mcescaf	pluskal_nencka_mce_5001_A18_id
BQCMUZBRGIQEAZ-UHFFFAOYSA-N	BQCMUZBRGIQEAZ	Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N	Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N	2-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-3-(2-chlorophenyl)-4(3H)-quinazolinone	2-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-3-(2-chlorophenyl)-4(3H)-quinazolinone;SMR000081359;MLS000052071;MLS002548147;CHEMBL1409464;HMS2484A16;AKOS003298269;2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one;AO-080/42479416;SR-01000294891;SR-01000294891-1;2-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-chlorophenyl)-4(3H)-quinazolinone;2-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-3-(2-chlorophenyl)quinazolin-4(3H)-one;Row195704	398.071658	3.00915	both	mcescaf	pluskal_nencka_mce_5001_A18_id
OFMGNMIHBOCNPW-UHFFFAOYSA-N	OFMGNMIHBOCNPW	CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1	CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1	N-(5-tert-butyl-1,2-oxazol-3-yl)-1-benzothiophene-3-carboxamide	N-(5-tert-butyl-1,2-oxazol-3-yl)-1-benzothiophene-3-carboxamide;STK317588;AKOS003301853;AK-968/40942538;N-(5-tert-butyl-3-isoxazolyl)-1-benzothiophene-3-carboxamide;N-[5-(TERT-BUTYL)-3-ISOXAZOLYL]-1-BENZOTHIOPHENE-3-CARBOXAMIDE;Row159403	300.093249	3.5206500000000016	positive	mcescaf	pluskal_nencka_mce_5001_A19_id
HNMXEJSZKWLINC-UHFFFAOYSA-N	HNMXEJSZKWLINC	CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1	CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1	(acetyl{[1-(5-chloro-2-thienyl)cyclohexyl]methyl}amino)acetic acid	(acetyl{[1-(5-chloro-2-thienyl)cyclohexyl]methyl}amino)acetic acid;AP-836/41220251;2-[acetyl-[[1-(5-chlorothiophen-2-yl)cyclohexyl]methyl]amino]acetic acid;Row220975	329.085242	3.481790000000003	missing	mcescaf	pluskal_nencka_mce_5001_A19_id
CXTSIXBVSOTPTI-UHFFFAOYSA-N	CXTSIXBVSOTPTI	CCC(=O)Nc1ccccc1-c1nc2c(ccc(Cl)c2)[nH]c1=O	CCC(=O)Nc1ccccc1-c1nc2c(ccc(Cl)c2)[nH]c1=O	AK-693/43467054	AK-693/43467054;N-[2-(7-chloro-3-oxo-3,4-dihydro-2-quinoxalinyl)phenyl]propanamide;Row142758	327.077454	3.3028400000000016	both	mcescaf	pluskal_nencka_mce_5001_A19_id
MQXPNGDUUYATTF-UHFFFAOYSA-N	MQXPNGDUUYATTF	CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl	CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl	4-chloro-1-methyl-N-[4-(4-methylbenzoyl)phenyl]-3-propyl-1H-pyrazole-5-carboxamide	4-chloro-1-methyl-N-[4-(4-methylbenzoyl)phenyl]-3-propyl-1H-pyrazole-5-carboxamide;4-chloro-2-methyl-N-[4-(4-methylbenzoyl)phenyl]-5-propylpyrazole-3-carboxamide;AP-501/43091467;Row218995	395.140055	4.163560000000003	both	mcescaf	pluskal_nencka_mce_5001_A19_id
WWEIVWPTKIXRGV-CAOOACKPSA-N	WWEIVWPTKIXRGV	CC(=NNc1nc(-c2ccc(F)cc2)cs1)c1nonc1C	C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C	N-[4-(4-Fluoro-phenyl)-3H-thiazol-2-ylidene]-N'-[1-(4-methyl-furazan-3-yl)-ethylidene]-hydrazine	N-[4-(4-Fluoro-phenyl)-3H-thiazol-2-ylidene]-N'-[1-(4-methyl-furazan-3-yl)-ethylidene]-hydrazine;WWEIVWPTKIXRGV-CAOOACKPSA-N;STL386837;AKOS025250539;4-(4-fluorophenyl)-N-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1,3-thiazol-2-amine;(2E)-4-(4-Fluorophenyl)-1,3-thiazol-2(3H)-one [(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylidene]hydrazone #;3-[(1E)-1-{(2Z)-[4-(4-fluorophenyl)-1,3-thiazol-2(3H)-ylidene]hydrazinylidene}ethyl]-4-methyl-1,2,5-oxadiazole;Row183520	317.074659	2.6066700000000003	both	mcescaf	pluskal_nencka_mce_5001_A19_id
NVCHOFRGVIVBAA-UHFFFAOYSA-N	NVCHOFRGVIVBAA	COc1cccc(C(=O)NN2C(=O)c3c(cc(Br)cc3)C2=O)c1	COc1cccc(C(=O)NN2C(=O)c3c(cc(Br)cc3)C2=O)c1	N-(5-bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methoxybenzamide	N-(5-bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methoxybenzamide;N-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methoxybenzamide;STK377584;AKOS003353158;AK-968/15253096;Row153920	373.990219	1.77216	negative	mcescaf	pluskal_nencka_mce_5001_A19_id
GRNSVFLOBYLDQX-UHFFFAOYSA-N	GRNSVFLOBYLDQX	O=C(CSc1nnc(-c2cc(Br)ccc2)o1)N1CCOCC1	O=C(CSc1nnc(-c2cc(Br)ccc2)o1)N1CCOCC1	4-({[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)morpholine	4-({[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)morpholine;MLS001125333;CHEMBL1595326;HMS2969M03;STK226198;AKOS003327067;2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone;SMR000668649;AP-853/42656085;SR-01000283672;SR-01000283672-1;2-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(morpholin-4-yl)ethanone;Row221673	382.993924	1.96197	positive	mcescaf	pluskal_nencka_mce_5001_A19_id
RBXQARZWLDXCMB-UHFFFAOYSA-N	RBXQARZWLDXCMB	FC(F)(F)c1cc(Cl)c(Oc2ccc(N3CCOCC3)cc2)nc1	FC(F)(F)c1cc(Cl)c(Oc2ccc(N3CCOCC3)cc2)nc1	4-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)morpholine	4-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)morpholine;AI-204/31713060;4-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]morpholine;Row138993	358.06959	3.022560000000001	positive	mcescaf	pluskal_nencka_mce_5001_A19_id
HGBMBDPOIOGCFQ-UHFFFAOYSA-N	HGBMBDPOIOGCFQ	Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1	Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1	1115433-59-4	1115433-59-4;N-cyclopropyl-4-((2-((3-methylbenzyl)thio)-4-oxoquinazolin-3(4H)-yl)methyl)benzamide;N-cyclopropyl-4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazolin-3-yl)methyl]benzamide;N-cyclopropyl-4-[[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]benzamide;AKOS002058833;F3222-1331;Row100485	455.166748	5.082340000000004	positive	mcescaf	pluskal_nencka_mce_5001_A20_id
UVCIDWYNCGVIJI-UHFFFAOYSA-N	UVCIDWYNCGVIJI	CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1	CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1	1-[2-(4-tert-butylphenoxy)ethyl]-3-phenylthiourea	1-[2-(4-tert-butylphenoxy)ethyl]-3-phenylthiourea;N-[2-(4-tert-butylphenoxy)ethyl]-N'-phenylthiourea;MLS000664620;SMR000296334;CHEMBL1567389;BDBM68108;cid_1811227;HMS2709B08;AKOS003296507;AO-080/42479551;1-[2-(4-tert-butylphenoxy)ethyl]-3-phenyl-thiourea;Row195749	328.160934	3.4517700000000016	both	mcescaf	pluskal_nencka_mce_5001_A20_id
ZBRUKOSYKWUZDX-SSDVNMTOSA-N	ZBRUKOSYKWUZDX	Cc1c(-c2ccccc2)c2c(ncn(N=Cc3ccccn3)c2=O)s1	Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1	6-methyl-5-phenyl-3-[(2-pyridinylmethylene)amino]thieno[2,3-d]pyrimidin-4(3H)-one	6-methyl-5-phenyl-3-[(2-pyridinylmethylene)amino]thieno[2,3-d]pyrimidin-4(3H)-one;AKOS024345317;6-methyl-5-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one;AF-399/40703909;6-ME-5-PHENYL-3-((2-PYRIDINYLMETHYLENE)AMINO)THIENO(2,3-D)PYRIMIDIN-4(3H)-ONE;Row111685	346.088832	3.692650000000002	positive	mcescaf	pluskal_nencka_mce_5001_A20_id
JWUSEUQQZRFVDJ-UHFFFAOYSA-N	JWUSEUQQZRFVDJ	CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cnccc2)cc1	CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cnccc2)cc1	Row234042	Row234042	498.193691	2.0220700000000007	both	mcescaf	pluskal_nencka_mce_5001_A20_id
GAWXOAVYMIVRAC-CVKSISIWSA-N	GAWXOAVYMIVRAC	N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NN=Cc2ccco2)c1=O	N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)N/N=C/c2ccco2)c1=O	2-(5-cyano-6-oxo-3,4-diphenyl-1(6H)-pyridazinyl)-N'-(2-furylmethylene)acetohydrazide	2-(5-cyano-6-oxo-3,4-diphenyl-1(6H)-pyridazinyl)-N'-(2-furylmethylene)acetohydrazide;2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)-N-[(E)-furan-2-ylmethylideneamino]acetamide;AO-476/15509058;Row203570	423.133139	3.222710000000001	both	mcescaf	pluskal_nencka_mce_5001_A20_id
WXQBHXZMOGNBMQ-UHFFFAOYSA-N	WXQBHXZMOGNBMQ	COC1CC2CCC(C1)N2C(=O)CCc1cc(Cl)c(Cl)cc1	COC1CC2CCC(C1)N2C(=O)CCc1cc(Cl)c(Cl)cc1	2320176-30-3	2320176-30-3;3-(3,4-dichlorophenyl)-1-((1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one;3-(3,4-dichlorophenyl)-1-{3-methoxy-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one;3-(3,4-dichlorophenyl)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one;AKOS032691230;F6471-1657;Row63290	341.094934	4.039690000000003	positive	mcescaf	pluskal_nencka_mce_5001_A20_id
SMLSCIVEJHKZKL-UHFFFAOYSA-N	SMLSCIVEJHKZKL	O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2	O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2	2-(2-bromophenyl)-1,3-benzothiazole-6-carboxylic acid	2-(2-bromophenyl)-1,3-benzothiazole-6-carboxylic acid;STL503397;AKOS032958331;AP-970/43507428;Row229013	332.945912	3.560850000000001	both	mcescaf	pluskal_nencka_mce_5001_A20_id
OKFVXQRKCGKUSF-UHFFFAOYSA-N	OKFVXQRKCGKUSF	CC1CN(CC(=O)Nc2ncc(Cc3c(Cl)cc(Cl)cc3)s2)CC(C)O1	CC1CN(CC(=O)Nc2ncc(Cc3c(Cl)cc(Cl)cc3)s2)CC(C)O1	N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide	N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide;STL022004;AKOS002215407;AKOS016246678;N-[5-(2,4-dichlorobenzyl)-1,3-thiazol-2-yl]-2-(2,6-dimethyl-4-morpholinyl)acetamide;N-[5-(2,4-dichlorobenzyl)-1,3-thiazol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide;Row235288	413.073153	3.598370000000002	positive	mcescaf	pluskal_nencka_mce_5001_A20_id
HFLMTUAFIMJWFQ-UHFFFAOYSA-N	HFLMTUAFIMJWFQ	COc1cc(C2C=C(c3c(Cl)cc(Cl)cc3)Nc3ncnn32)cc(OC)c1OC	COc1cc(C2C=C(c3c(Cl)cc(Cl)cc3)Nc3ncnn32)cc(OC)c1OC	5-(2,4-dichlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine	5-(2,4-dichlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine;850187-71-2;5-(2,4-dichlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine;STL239714;AKOS025278451;AO-022/43452919;Row192696	432.075596	2.7894400000000017	positive	mcescaf	pluskal_nencka_mce_5001_A21_id
VTRFYCAOKBNLIC-UHFFFAOYSA-N	VTRFYCAOKBNLIC	CCNc1c2c3c(CN(C)CC3)sc2nc(SCC(N)=O)n1	CCNc1c2c3c(CN(C)CC3)sc2nc(SCC(N)=O)n1	MLS001182005	MLS001182005;SMR000567704;2-[[4-(ethylamino)-7-methyl-6,8-dihydro-5H-pyrido[4,5]thieno[1,2-c]pyrimidin-2-yl]sulfanyl]acetamide;AO-476/43362601;CHEMBL1546539;BDBM69843;cid_2817154;HMS2860J21;CCG-237675;SR-01000003793;SR-01000003793-1;2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide;2-[[4-(ethylamino)-7-methyl-6,8-dihydro-5H-pyrido[4,5]thieno[1,2-c]pyrimidin-2-yl]sulfanyl]ethanamide;2-[[4-(ethylamino)-7-methyl-6,8-dihydro-5H-pyrido[4,5]thieno[1,2-c]pyrimidin-2-yl]thio]acetamide;2-{[4-(ethylamino)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide;Row204293	337.103102	0.6619399999999996	positive	mcescaf	pluskal_nencka_mce_5001_A21_id
YNHLINRRWNXRTF-UHFFFAOYSA-N	YNHLINRRWNXRTF	Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O	Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O	7-[(2-chlorophenoxy)methyl]-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one	7-[(2-chlorophenoxy)methyl]-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one;STK264012;AKOS000656109;AO-365/43472699;7-[(2-chlorophenoxy)methyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one;Row201519	308.013474	2.20067	positive	mcescaf	pluskal_nencka_mce_5001_A21_id
ITCGUSSOFWYBOG-UHFFFAOYSA-N	ITCGUSSOFWYBOG	Cn1ncc(I)c1C(=O)NC1CCCC1	Cn1ncc(I)c1C(=O)NC1CCCC1	N-cyclopentyl-4-iodo-1-methyl-1H-pyrazole-5-carboxamide	N-cyclopentyl-4-iodo-1-methyl-1H-pyrazole-5-carboxamide;N-cyclopentyl-4-iodo-2-methylpyrazole-3-carboxamide;STK315505;AKOS003752788;AK-968/11993128;Row150445	319.01816	1.64239	missing	mcescaf	pluskal_nencka_mce_5001_A21_id
GZMCKUJVIPGXBF-UHFFFAOYSA-N	GZMCKUJVIPGXBF	OC(CSCc1nocc1)C(O)CSCc1nocc1	OC(CSCc1nocc1)C(O)CSCc1nocc1	1,4-bis[(3-isoxazolylmethyl)sulfanyl]-2,3-butanediol	1,4-bis[(3-isoxazolylmethyl)sulfanyl]-2,3-butanediol;1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol;STK665878;AKOS005536290;AO-080/43441518;1,4-bis[(1,2-oxazol-3-ylmethyl)sulfanyl]butane-2,3-diol;Row196385	316.055149	1.44158	both	mcescaf	pluskal_nencka_mce_5001_A21_id
UWUZGZMBJBUHGU-UHFFFAOYSA-N	UWUZGZMBJBUHGU	COc1ccc(OCC(=O)Nc2nc3c(CC(C)CC3)s2)cc1	COc1ccc(OCC(=O)Nc2nc3c(CC(C)CC3)s2)cc1	2-(4-methoxyphenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide	2-(4-methoxyphenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide;STL203206;AKOS001529604;AKOS016318174;Row235299	332.119463	1.87915	both	mcescaf	pluskal_nencka_mce_5001_A21_id
LHDNKMRQLHZVIW-UHFFFAOYSA-N	LHDNKMRQLHZVIW	CC1Cc2c(ccc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cc(Cl)ccc3)c2)O1	CC1Cc2c(ccc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cc(Cl)ccc3)c2)O1	Row193513	Row193513	440.150285	3.020160000000001	both	mcescaf	pluskal_nencka_mce_5001_A21_id
KIKAIXZOSFOIOV-UHFFFAOYSA-N	KIKAIXZOSFOIOV	O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1	O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1	N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide	N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide;HMS3453K22;STL203709;AKOS002326548;AKOS016325391;N-[(1-morpholin-4-ylcyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide;N-[(1-morpholin-4-ylcyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;Row235057	360.204907	1.0528800000000007	positive	mcescaf	pluskal_nencka_mce_5001_A21_id
QOCRNKWFLNIAQY-UHFFFAOYSA-N	QOCRNKWFLNIAQY	COc1c2ccc(S(C)(=O)=O)cc2c(OC)c2ccccc12	COc1c2ccc(S(C)(=O)=O)cc2c(OC)c2ccccc12	9,10-dimethoxy-2-(methylsulfonyl)anthracene	9,10-dimethoxy-2-(methylsulfonyl)anthracene;2096987-93-6;STL497478;AKOS030211280;9,10-dimethoxy-2-methylsulfonylanthracene;AP-970/43506993;Row228893	316.07693	1.5240300000000002	missing	mcescaf	pluskal_nencka_mce_5001_A22_id
YCDHEHWZNGKMSL-UHFFFAOYSA-N	YCDHEHWZNGKMSL	Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)n1C	Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)n1C	2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-{2-[4-(methylsulfonyl)-1-piperazinyl]phenyl}acetamide	2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-{2-[4-(methylsulfonyl)-1-piperazinyl]phenyl}acetamide;STK361456;AKOS005435025;AP-853/43416277;2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide;2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-{2-[4-(methylsulfonyl)piperazin-1-yl]phenyl}acetamide;Row222622	424.135131	0.0119800000000009	both	mcescaf	pluskal_nencka_mce_5001_A22_id
UGTOXIVUUDKUPL-UHFFFAOYSA-N	UGTOXIVUUDKUPL	CC(C)C(=O)Nc1nn2c(n1)NC(c1ccc(Cl)cc1)CC2c1ccc(F)cc1	CC(C)C(=O)Nc1nn2c(n1)NC(c1ccc(Cl)cc1)CC2c1ccc(F)cc1	848280-03-5	848280-03-5;N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide;N-[5-(4-Chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide;N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide;STL237575;AKOS025276790;AO-022/43453672;Row193027	413.141866	3.940760000000002	both	mcescaf	pluskal_nencka_mce_5001_A22_id
OPKCEXWIHDGVGQ-UHFFFAOYSA-N	OPKCEXWIHDGVGQ	Cc1c(CC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)oc2cc3c(cc12)c(-c1ccc(F)cc1)co3	Cc1c(CC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)oc2cc3c(cc12)c(-c1ccc(F)cc1)co3	N-(1,1-dioxidotetrahydro-3-thienyl)-2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]-N-methylacetamide	N-(1,1-dioxidotetrahydro-3-thienyl)-2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]-N-methylacetamide;N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-methylacetamide;N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]-N-methylacetamide;STL239412;AKOS025278211;AO-022/43455521;N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-methylacetamide;Row193763	483.115187	3.395330000000002	both	mcescaf	pluskal_nencka_mce_5001_A22_id
ZIUQICFJIVFIHZ-UHFFFAOYSA-N	ZIUQICFJIVFIHZ	COc1cc(OC)c(C2CCCN2C(=O)c2cc(=O)c(OCc3ccccc3)co2)cc1	COc1cc(OC)c(C2CCCN2C(=O)c2cc(=O)c(OCc3ccccc3)co2)cc1	STL569282	STL569282;AKOS032426155;AO-022/43514300;5-(benzyloxy)-2-{[2-(2,4-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-4H-pyran-4-one;5-(benzyloxy)-2-{[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-4H-pyran-4-one;Row194819	435.168188	3.5618300000000023	positive	mcescaf	pluskal_nencka_mce_5001_A22_id
KXPZNMQARYZTSY-UHFFFAOYSA-N	KXPZNMQARYZTSY	c1ccc2oc(-c3nnc4sc(CN5CCCCCC5)nn34)cc2c1	c1ccc2oc(-c3nnc4sc(CN5CCCCCC5)nn34)cc2c1	AO-365/43489307	AO-365/43489307;6-(1-azepanylmethyl)-3-(1-benzofuran-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row202427	353.131031	2.8976400000000018	positive	mcescaf	pluskal_nencka_mce_5001_A22_id
KYZCMBWWSGDKNY-UHFFFAOYSA-N	KYZCMBWWSGDKNY	Oc1c(-c2c(-c3ccco3)[nH]nc2)cc(OCc2ccccc2)cc1	Oc1c(-c2c(-c3ccco3)[nH]nc2)cc(OCc2ccccc2)cc1	4-(benzyloxy)-2-[3-(2-furyl)-1H-pyrazol-4-yl]phenol	4-(benzyloxy)-2-[3-(2-furyl)-1H-pyrazol-4-yl]phenol;CHEMBL4955439;STL561270;AKOS032425898;AO-022/43514252;4-(benzyloxy)-2-[3-(furan-2-yl)-1H-pyrazol-4-yl]phenol;Row194791	332.116092	2.881730000000001	positive	mcescaf	pluskal_nencka_mce_5001_A22_id
WBAWADYEAZNYGX-UHFFFAOYSA-N	WBAWADYEAZNYGX	Cc1cc(C(=O)N2CC(C(=O)Nc3cc(Cl)c(F)cc3)C2)no1	Cc1cc(C(=O)N2CC(C(=O)Nc3cc(Cl)c(F)cc3)C2)no1	1396707-57-5	1396707-57-5;N-(3-chloro-4-fluorophenyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide;N-(3-chloro-4-fluorophenyl)-1-(5-methylisoxazole-3-carbonyl)azetidine-3-carboxamide;CHEMBL4891723;AKOS024532835;VU0532641-1;F6125-0797;Row73502	337.062947	1.99619	both	mcescaf	pluskal_nencka_mce_5001_A22_id
KEQKJKJZWCBCFD-UHFFFAOYSA-N	KEQKJKJZWCBCFD	O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1	O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1	1-[(8-chloro-1-naphthyl)sulfonyl]proline	1-[(8-chloro-1-naphthyl)sulfonyl]proline;1008934-47-1;1-(8-chloronaphthalen-1-yl)sulfonylpyrrolidine-2-carboxylic acid;(S)-1-((8-Chloronaphthalen-1-yl)sulfonyl)pyrrolidine-2-carboxylic acid;1-[(8-chloronaphthalen-1-yl)sulfonyl]proline;STK664258;AKOS003369118;AKOS016347508;((8-Chloronaphthalen-1-yl)sulfonyl)proline;CS-0316755;AO-080/13890716;1-[(8-chloro-1-naphthyl)sulfonyl]-2-pyrrolidinecarboxylic acid	339.033207	2.194470000000001	both	mcescaf	pluskal_nencka_mce_5001_B3_id
HTMMAZQUERQUQU-ZBJSNUHESA-N	HTMMAZQUERQUQU	CC1=NN(C(=Nc2nnc(C)s2)n2cnnc2)C(c2cccc3ccccc23)S1	CC1=NN(/C(=N/c2nnc(C)s2)n2cnnc2)C(c2cccc3ccccc23)S1	Row142328	Row142328	420.093935	3.289570000000001	missing	mcescaf	pluskal_nencka_mce_5001_B3_id
IOWPIAKWRDDMBS-UHFFFAOYSA-N	IOWPIAKWRDDMBS	CC12CC=CCC1C(=O)N(CCN1C(=O)C3CC=CCC3(C)C1=O)C2=O	CC12CC=CCC1C(=O)N(CCN1C(=O)C3CC=CCC3(C)C1=O)C2=O	STK975124	STK975124;2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione;2,2'-ethane-1,2-diylbis(3a-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione);2-[2-(3a-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)ethyl]-3a-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione;Row163572	356.173607	1.6689999999999998	missing	mcescaf	pluskal_nencka_mce_5001_B3_id
ZWWUOBHNIOLLFF-UHFFFAOYSA-N	ZWWUOBHNIOLLFF	O=C1OC2C(Br)C3CC2C1C3C(=O)N1CCOCC1	O=C1OC2C(Br)C3CC2C1C3C(=O)N1CCOCC1	2-bromo-9-(4-morpholinylcarbonyl)-4-oxatricyclo[4.2.1.0~3,7~]nonan-5-one	2-bromo-9-(4-morpholinylcarbonyl)-4-oxatricyclo[4.2.1.0~3,7~]nonan-5-one;1005073-79-9;2-bromo-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;6-bromo-7-(morpholin-4-ylcarbonyl)hexahydro-2H-3,5-methanocyclopenta[b]furan-2-one;STK266129;AKOS003359372;AKOS022076064;AK-918/43337106;Row148001	329.02627	0.4161999999999999	missing	mcescaf	pluskal_nencka_mce_5001_B3_id
XBZWKXOCMAHJDG-UHFFFAOYSA-N	XBZWKXOCMAHJDG	Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	1-[4-(4-fluorophenoxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine	1-[4-(4-fluorophenoxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;AJ-292/41722898;STL342846;AKOS022132002;Row141621	396.182476	3.927970000000003	positive	mcescaf	pluskal_nencka_mce_5001_B3_id
LLVMYAPSYHJQQU-UHFFFAOYSA-N	LLVMYAPSYHJQQU	COc1cc(OC)c(NS(=O)(=O)c2cn(C)c(-c3nc(C)c(C(=O)N4CCCC4)s3)c2)cc1	COc1cc(OC)c(NS(=O)(=O)c2cn(C)c(-c3nc(C)c(C(=O)N4CCCC4)s3)c2)cc1	N-(2,4-DIMETHOXYPHENYL)-1-METHYL-5-[4-METHYL-5-(PYRROLIDINE-1-CARBONYL)-1,3-THIAZOL-2-YL]-1H-PYRROLE-3-SULFONAMIDE	N-(2,4-DIMETHOXYPHENYL)-1-METHYL-5-[4-METHYL-5-(PYRROLIDINE-1-CARBONYL)-1,3-THIAZOL-2-YL]-1H-PYRROLE-3-SULFONAMIDE;HMS3558J21;AKOS021868673	490.134462	1.6081399999999992	both	mcescaf	pluskal_nencka_mce_5001_B3_id
BUBNCESENMZFSW-UHFFFAOYSA-N	BUBNCESENMZFSW	Ic1ccc(OCc2cccc3nsnc23)cc1	Ic1ccc(OCc2cccc3nsnc23)cc1	4-[(4-iodophenoxy)methyl]-2,1,3-benzothiadiazole	4-[(4-iodophenoxy)methyl]-2,1,3-benzothiadiazole;2lambda~4~delta~2~,1,3-benzothiadiazol-4-ylmethyl 4-iodophenyl ether;Row195914	367.948032	2.929360000000001	missing	mcescaf	pluskal_nencka_mce_5001_B3_id
HEIUFEYSPJQGSK-UHFFFAOYSA-N	HEIUFEYSPJQGSK	Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1	Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1	8-amino-2,3-bis(4-methylphenyl)pyrazino[2,3-d]pyridazin-5-ylamine	8-amino-2,3-bis(4-methylphenyl)pyrazino[2,3-d]pyridazin-5-ylamine;ZINC00387675;2,3-bis(4-methylphenyl)pyrazino[2,3-d]pyridazine-5,8-diamine;AR-299/42656341;Row232487	342.159295	1.4759399999999996	positive	mcescaf	pluskal_nencka_mce_5001_B3_id
NXSISTWUDFKGKE-UHFFFAOYSA-N	NXSISTWUDFKGKE	Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3	Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3	7-(1,3-benzothiazol-2-ylsulfanyl)-8-methyl[1,3]dioxolo[4,5-g]quinolin-6(5H)-one	7-(1,3-benzothiazol-2-ylsulfanyl)-8-methyl[1,3]dioxolo[4,5-g]quinolin-6(5H)-one;ZINC03641000;ChemDiv2_004336;HMS1381F02;STK261656;AKOS001689080;7-(1,3-benzothiazol-2-ylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one;IDI1_003051;EU-0015609;F93622;AJ-292/41694980;7-(1,3-benzothiazol-2-ylthio)-8-methyl[1,3]dioxolo[4,5-g]quinolin-6(5H)-one;7-(BENZO[D]THIAZOL-2-YLTHIO)-8-METHYL-[1,3]DIOXOLO[4,5-G]QUINOLIN-6(5H)-ONE;523991-03-9;Row141441	368.028934	3.173620000000001	both	mcescaf	pluskal_nencka_mce_5001_B4_id
XSEBPPOMVWKWBX-UHFFFAOYSA-N	XSEBPPOMVWKWBX	O=C(CCSc1nc2c(ccc(Cl)c2)o1)N1CCCCC1	O=C(CCSc1nc2c(ccc(Cl)c2)o1)N1CCCCC1	3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(piperidin-1-yl)propan-1-one	3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(piperidin-1-yl)propan-1-one;CHEMBL4519841;STK205479;3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one;AKOS001741771;AP-853/42160827;3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidino-1-propanone;5-chloro-1,3-benzoxazol-2-yl 3-oxo-3-(1-piperidinyl)propyl sulfide;Row221523	324.069926	3.439470000000002	positive	mcescaf	pluskal_nencka_mce_5001_B4_id
DOQZXTDUWXGOAK-UHFFFAOYSA-N	DOQZXTDUWXGOAK	CCCOc1nnc(Oc2nc(NCC)nc(N(C)C)n2)cc1	CCCOc1nnc(Oc2nc(NCC)nc(N(C)C)n2)cc1	4-N-ethyl-2-N,2-N-dimethyl-6-(6-propoxypyridazin-3-yl)oxy-1,3,5-triazine-2,4-diamine	4-N-ethyl-2-N,2-N-dimethyl-6-(6-propoxypyridazin-3-yl)oxy-1,3,5-triazine-2,4-diamine;N'-ethyl-N,N-dimethyl-6-[(6-propoxypyridazin-3-yl)oxy]-1,3,5-triazine-2,4-diamine;664993-04-8;Oprea1_060065;STK970455;AKOS000566118;CCG-115547;AL-281/41808266;N-{4-(dimethylamino)-6-[(6-propoxy-3-pyridazinyl)oxy]-1,3,5-triazin-2-yl}-N-ethylamine;N4-ETHYL-N2,N2-DIMETHYL-6-[(6-PROPOXYPYRIDAZIN-3-YL)OXY]-1,3,5-TRIAZINE-2,4-DIAMINE;Row163563	319.175673	-0.4079499999999989	positive	mcescaf	pluskal_nencka_mce_5001_B4_id
CHJPEQWKKADNKY-UHFFFAOYSA-N	CHJPEQWKKADNKY	CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1	CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1	N-(4-bromophenyl)-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide	N-(4-bromophenyl)-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide;927639-78-9;N-(4-bromophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide;F3316-0053;AKOS024482167;AP-124/43383158;Z1687576706;Row210468	308.027273	1.93479	both	mcescaf	pluskal_nencka_mce_5001_B4_id
DOPHGDLQRPXPSM-UHFFFAOYSA-N	DOPHGDLQRPXPSM	O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc(N2C(=O)C3CC=CCC3C2=O)ccc1	O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc(N2C(=O)C3CC=CCC3C2=O)ccc1	2-oxo-1,2-diphenylethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate	2-oxo-1,2-diphenylethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate;(2-oxo-1,2-diphenylethyl) 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate;1005085-78-8;AK-918/41676992;AKOS001048598;Z56953847;Row146621	465.157623	4.378460000000003	positive	mcescaf	pluskal_nencka_mce_5001_B4_id
AHKZZDBCYKFLER-UHFFFAOYSA-N	AHKZZDBCYKFLER	Cc1cc(NC(=O)CCc2nc3c(ccc(Cl)c3)n(CC(C)C)c2=O)ccc1	Cc1cc(NC(=O)CCc2nc3c(ccc(Cl)c3)n(CC(C)C)c2=O)ccc1	3-(7-chloro-4-isobutyl-3-oxo-3,4-dihydro-2-quinoxalinyl)-N-(3-methylphenyl)propanamide	3-(7-chloro-4-isobutyl-3-oxo-3,4-dihydro-2-quinoxalinyl)-N-(3-methylphenyl)propanamide;3-[7-chloro-4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]-N-(3-methylphenyl)propanamide;883461-54-9;STK604836;AKOS002919943;AO-022/43453011;3-(7-chloro-4-isobutyl-3-oxo-3,4-dihydroquinoxalin-2-yl)-N-(m-tolyl)propanamide;3-[7-chloro-4-(2-methylpropyl)-3-oxo-3,4-dihydroquinoxalin-2-yl]-N-(3-methylphenyl)propanamide;Row192743	397.155705	4.567060000000004	both	mcescaf	pluskal_nencka_mce_5001_B4_id
PCYSZMJTUNEDQB-UHFFFAOYSA-N	PCYSZMJTUNEDQB	CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1	CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1	N-{4-[(4-ethoxybenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine	N-{4-[(4-ethoxybenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine;ChemDiv3_006898;MLS000675456;CHEMBL1411039;HMS1492J12;HMS2680E23;AKOS001477775;N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine;IDI1_024808;SMR000295263;AP-970/42165671;BRD-K13602399-001-01-0;N-(4-ethoxybenzyl)-N-{4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenyl}amine;N-[(4-{[(4-ETHOXYPHENYL)METHYL]AMINO}PHENYL)METHYL]-1H-1,2,4-TRIAZOL-5-AMINE;Row225215	323.17461	2.0945499999999995	both	mcescaf	pluskal_nencka_mce_5001_B4_id
XYRQBFYADAIKQV-UHFFFAOYSA-N	XYRQBFYADAIKQV	Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1	Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1	SMR000113639	SMR000113639;MLS000548879;4-chloro-N-{2-[(2-methylbenzyl)sulfanyl]ethyl}-3-(4-morpholinylsulfonyl)benzamide;4-chloro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide;CHEMBL1372314;BDBM77175;cid_1798711;REGID_for_CID_1798711;HMS2336H17;STL102251;AKOS000391369;AN-698/42578376;4-chloro-N-[2-[(2-methylbenzyl)thio]ethyl]-3-morpholinosulfonyl-benzamide;4-chloranyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonyl-benzamide;4-chloro-N-[2-[(2-methylphenyl)methylthio]ethyl]-3-(4-morpholinylsulfonyl)benzamide;4-chloro-N-{2-[(2-methylbenzyl)sulfanyl]ethyl}-3-(morpholin-4-ylsulfonyl)benzamide;Row189265	468.094427	3.060380000000002	both	mcescaf	pluskal_nencka_mce_5001_B4_id
RRLGJJHDSDWGRN-UHFFFAOYSA-N	RRLGJJHDSDWGRN	OC(CNC1CCCCC1)COc1ccc(-c2nnco2)cc1	OC(CNC1CCCCC1)COc1ccc(-c2nnco2)cc1	1-(cyclohexylamino)-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol	1-(cyclohexylamino)-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol;756490-83-2;1-(4-(1,3,4-oxadiazol-2-yl)phenoxy)-3-(cyclohexylamino)propan-2-ol;STK137487;AKOS002242552;AKOS016316297;VU0607393-1;AB00683653-01;AP-124/42260121;F3255-0013;1-(cyclohexylamino)-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-2-propanol;Row210051	317.173942	1.5561699999999994	positive	mcescaf	pluskal_nencka_mce_5001_B5_id
DMPSWAJYIGQOCZ-UHFFFAOYSA-N	DMPSWAJYIGQOCZ	CCOC(=O)c1noc(-c2ccc(Oc3ccc(F)cc3)o2)c1	CCOC(=O)c1noc(-c2ccc(Oc3ccc(F)cc3)o2)c1	AKOS000278845	AKOS000278845;Row239792	317.069951	2.6831500000000013	missing	mcescaf	pluskal_nencka_mce_5001_B5_id
OVLKSDPRPCJPJR-UHFFFAOYSA-N	OVLKSDPRPCJPJR	CSc1c(S(=O)(=O)c2ccccc2)c(N)c(C#N)s1	CSc1c(S(=O)(=O)c2ccccc2)c(N)c(C#N)s1	3-amino-5-(methylsulfanyl)-4-(phenylsulfonyl)-2-thiophenecarbonitrile	3-amino-5-(methylsulfanyl)-4-(phenylsulfonyl)-2-thiophenecarbonitrile;3-amino-4-(benzenesulfonyl)-5-methylsulfanylthiophene-2-carbonitrile;AA-516/25012164;Row104600	309.990441	1.99733	missing	mcescaf	pluskal_nencka_mce_5001_B5_id
GUFFXHNMRWEKDZ-UHFFFAOYSA-N	GUFFXHNMRWEKDZ	CCOC(=O)C1=C(C)NC(=S)NC1c1cc(COc2ccc(F)cc2)c(OC)cc1	CCOC(=O)C1=C(C)NC(=S)NC1c1cc(COc2ccc(F)cc2)c(OC)cc1	ethyl 4-{3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl}-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate	ethyl 4-{3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl}-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;AKOS024284256;ethyl 4-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate;AQ-090/41705196;Row229482	430.136256	2.734960000000001	missing	mcescaf	pluskal_nencka_mce_5001_B5_id
ONPKIWRDSXTIFM-UHFFFAOYSA-N	ONPKIWRDSXTIFM	CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1	CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1	Row193517	Row193517	461.118748	4.230470000000003	negative	mcescaf	pluskal_nencka_mce_5001_B5_id
SEYDAAISKBFPCX-UHFFFAOYSA-N	SEYDAAISKBFPCX	CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1	CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1	N-(3-acetylphenyl)-2-[4-(2,5-dimethylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2(1H)-yl]acetamide	N-(3-acetylphenyl)-2-[4-(2,5-dimethylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2(1H)-yl]acetamide;STK358912;AKOS001525561;AK-918/43446354;N-(3-acetylphenyl)-2-(4-(2,5-dimethylphenyl)-1-oxo-5,6,7,8-tetrahydro-2(1H)-phthalazinyl)acetamide;N-(3-ACETYLPHENYL)-2-[4-(2,5-DIMETHYLPHENYL)-1-OXO-1,2,5,6,7,8-HEXAHYDROPHTHALAZIN-2-YL]ACETAMIDE;N-(3-acetylphenyl)-2-[4-(2,5-dimethylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetamide;Row148021	429.205242	4.112950000000004	both	mcescaf	pluskal_nencka_mce_5001_B5_id
AEHLYUWXSZHTGY-UHFFFAOYSA-N	AEHLYUWXSZHTGY	COc1c[nH]c(C(=O)NCC2COc3ccccc3O2)cc1=O	COc1c[nH]c(C(=O)NCC2COc3ccccc3O2)cc1=O	STL568727	STL568727;AKOS032425870;AKOS037624918;AO-022/43514244;N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-hydroxy-5-methoxypyridine-2-carboxamide;N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methoxy-4-oxo-1,4-dihydro-2-pyridinecarboxamide;Row194786	316.105922	0.4112500000000003	missing	mcescaf	pluskal_nencka_mce_5001_B5_id
HJVRGNVSQKIHBY-UHFFFAOYSA-N	HJVRGNVSQKIHBY	CCCCNc1nnc(CCn2nc(C)c(Br)c2C)s1	CCCCNc1nnc(CCn2nc(C)c(Br)c2C)s1	5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-butyl-1,3,4-thiadiazol-2-amine	5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-butyl-1,3,4-thiadiazol-2-amine;5-(2-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-N-butyl-1,3,4-thiadiazol-2-amine;MLS000702832;CHEMBL1898194;HMS2569C15;STK302217;AKOS003759817;5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-butyl-1,3,4-thiadiazol-2-amine;SMR000228207;AK-968/41924229;N-{5-[2-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)ETHYL]-1,3,4-THIADIAZOL-2-YL}-N-BUTYLAMINE;Row162556	357.062279	3.023900000000001	positive	mcescaf	pluskal_nencka_mce_5001_B5_id
HEYMGFDFZKXSBQ-UHFFFAOYSA-N	HEYMGFDFZKXSBQ	Cc1cc(C)cc(-c2cc3c(s2)c(-n2ncc(C#N)c2N)ncn3)c1	Cc1cc(C)cc(-c2cc3c(s2)c(-n2ncc(C#N)c2N)ncn3)c1	5-amino-1-[6-(3,5-dimethylphenyl)thieno[3,2-d]pyrimidin-4-yl]-1H-pyrazole-4-carbonitrile	5-amino-1-[6-(3,5-dimethylphenyl)thieno[3,2-d]pyrimidin-4-yl]-1H-pyrazole-4-carbonitrile;AO-476/43415587;5-amino-1-[6-(3,5-dimethylphenyl)thieno[3,2-d]pyrimidin-4-yl]pyrazole-4-carbonitrile;Row204882	346.100065	2.07153	positive	mcescaf	pluskal_nencka_mce_5001_B6_id
KBXFJPVRVFDWPV-UHFFFAOYSA-N	KBXFJPVRVFDWPV	CCC(C(=O)Nc1c(Cl)ccc(C(F)(F)F)c1)n1c(C)cc(C)nc1=O	CCC(C(=O)Nc1c(Cl)ccc(C(F)(F)F)c1)n1c(C)cc(C)nc1=O	AKOS003058813	AKOS003058813;AKOS016239198;Row234712	387.096139	4.477290000000004	positive	mcescaf	pluskal_nencka_mce_5001_B6_id
FHHRLNPSVDOSIN-UHFFFAOYSA-N	FHHRLNPSVDOSIN	CSc1nc(-c2ccc(C)cc2)c(C#N)c(NCC2CCCO2)n1	CSc1nc(-c2ccc(C)cc2)c(C#N)c(NCC2CCCO2)n1	MFCD10090406	MFCD10090406;AKOS001540750;4-(4-methylphenyl)-2-methylsulfanyl-6-(oxolan-2-ylmethylamino)pyrimidine-5-carbonitrile;4-(4-methylphenyl)-2-(methylsulfanyl)-6-[(tetrahydro-2-furanylmethyl)amino]-5-pyrimidinecarbonitrile;4-(4-METHYLPHENYL)-2-(METHYLSULFANYL)-6-{[(OXOLAN-2-YL)METHYL]AMINO}PYRIMIDINE-5-CARBONITRILE;Row235024	340.135782	2.6584400000000006	positive	mcescaf	pluskal_nencka_mce_5001_B6_id
PBAPPPCECJKMCM-UHFFFAOYSA-N	PBAPPPCECJKMCM	Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1	Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1	(S)-Mirabegron	"(S)-Mirabegron;racMirabegron-d5;1330277-46-7;2-(2-Aminothiazol-4-yl)-N-(4-(2-((2-hydroxy-2-phenylethyl)amino)ethyl)phenyl)acetamide;Mirabegron|Mirabegron;SCHEMBL805237;DTXSID80918937;HMS3652I15;HMS3744A15;2-(2-AMINO-1,3-THIAZOL-4-YL)-N-(4-{2-[(2-HYDROXY-2-PHENYLETHYL)AMINO]ETHYL}PHENYL)ACETAMIDE;BCP06891;WWC93148;STL453202;AKOS025401853;SB17018;NCGC00389215-01;AC-26393;FT-0672412;""YM 178; YM-178; YM178;Betmiga;Betanis"";L018846;J-014674;928324-05-4;N-(4-{2-[(2-Hydroxy-2-phenylethyl)amino]ethyl}phenyl)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetamide;Row232481"	396.161997	1.84685	both	mcescaf	pluskal_nencka_mce_5001_B6_id
OAAHMOVRZBGFOI-UHFFFAOYSA-N	OAAHMOVRZBGFOI	CC(=O)N1CCN(S(=O)(=O)c2c(C)cc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1	CC(=O)N1CCN(S(=O)(=O)c2c(C)cc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1	2-{4-[(4-acetyl-1-piperazinyl)sulfonyl]-3-methylphenyl}-4,4-dimethyl-3-isothiazolidinone 1,1-dioxide	2-{4-[(4-acetyl-1-piperazinyl)sulfonyl]-3-methylphenyl}-4,4-dimethyl-3-isothiazolidinone 1,1-dioxide;951930-50-0;2-[4-(4-acetylpiperazin-1-yl)sulfonyl-3-methylphenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one;STK620084;AKOS005553757;2-{4-[(4-acetylpiperazin-1-yl)sulfonyl]-3-methylphenyl}-4,4-dimethyl-1,2-thiazolidin-3-one 1,1-dioxide;Row235151	443.118478	0.0070900000000022	positive	mcescaf	pluskal_nencka_mce_5001_B6_id
BLKLGVKVQFHREM-UHFFFAOYSA-N	BLKLGVKVQFHREM	COc1c(NS(=O)(=O)c2c(C)sc(-c3n[nH]c(C(F)(F)F)c3)c2)cc(Cl)cc1	COc1c(NS(=O)(=O)c2c(C)sc(-c3n[nH]c(C(F)(F)F)c3)c2)cc(Cl)cc1	N-(5-chloro-2-methoxyphenyl)-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide	N-(5-chloro-2-methoxyphenyl)-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide;HMS3556N18;AKOS005049628	451.003896	3.487750000000001	negative	mcescaf	pluskal_nencka_mce_5001_B6_id
SZABXTJAAKFCFQ-UHFFFAOYSA-N	SZABXTJAAKFCFQ	CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O	CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O	AO-476/43417582	AO-476/43417582;Row205176	324.067698	2.998380000000002	positive	mcescaf	pluskal_nencka_mce_5001_B6_id
FXRQLAONKFVBBL-UHFFFAOYSA-N	FXRQLAONKFVBBL	Cc1nc2cc(C(=O)Nc3c(C)c(Cl)ccc3)nn2c(C)c1	Cc1nc2cc(C(=O)Nc3c(C)c(Cl)ccc3)nn2c(C)c1	N-(3-chloro-2-methylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide	N-(3-chloro-2-methylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide;BAS 03610472;Oprea1_228586;STK340129;AKOS000556575;AN-329/43211058;SR-01000362820;SR-01000362820-1;Row172901	314.093439	2.746600000000001	positive	mcescaf	pluskal_nencka_mce_5001_B6_id
DTXISKFUVTXHTD-UHFFFAOYSA-N	DTXISKFUVTXHTD	Cc1nc2nnc(SCc3ccccc3Cl)n2c(C)c1	Cc1nc2nnc(SCc3ccccc3Cl)n2c(C)c1	3-[(2-chlorobenzyl)thio]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine	3-[(2-chlorobenzyl)thio]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine;221120-57-6;3-((2-Chlorobenzyl)thio)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine;3-[(2-chlorobenzyl)sulfanyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine;SMR000142678;MLS000535241;CHEMBL1408294;SCHEMBL10016349;HMS2328D24;STK724418;AKOS001694351;3-[(2-chlorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine;EU-0050291;AP-906/41641823;3-{[(2-CHLOROPHENYL)METHYL]SULFANYL}-5,7-DIMETHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIMIDINE	304.054945	3.200490000000001	positive	mcescaf	pluskal_nencka_mce_5001_B7_id
SHNUEAMUNBINOX-UHFFFAOYSA-N	SHNUEAMUNBINOX	Cc1c(C)c(C#N)c(NC(=O)CSc2nnc3sc4ccccc4n23)s1	Cc1c(C)c(C#N)c(NC(=O)CSc2nnc3sc4ccccc4n23)s1	MFCD03964487	MFCD03964487;AKOS001056307;N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide;AB00720859-01;SR-01000039408;SR-01000039408-1;Z20238164;N-(3-cyano-4,5-dimethyl-2-thienyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetamide;Row112033	399.028223	2.9294400000000014	both	mcescaf	pluskal_nencka_mce_5001_B7_id
MWFTZXRIXOYEFD-UHFFFAOYSA-N	MWFTZXRIXOYEFD	O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21	O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21	AKOS040764500	AKOS040764500;AU-059/43522389;2-anilino-7,8-dihydro-6H,10H-[1,3]thiazolo[4',5':4,5]pyrimido[2,1-b][1,3]thiazin-10-one;Row239904	316.045253	2.6946400000000006	both	mcescaf	pluskal_nencka_mce_5001_B7_id
DNZQCSGQXHSMIQ-UHFFFAOYSA-N	DNZQCSGQXHSMIQ	Nc1nc(N2CCCCC2)nc(CSCc2ccco2)n1	Nc1nc(N2CCCCC2)nc(CSCc2ccco2)n1	[1,3,5]Triazine, 2-amino-4-(furan-2-ylmethylsulfanylmethyl)-6-(piperidin-1-yl)-	[1,3,5]Triazine, 2-amino-4-(furan-2-ylmethylsulfanylmethyl)-6-(piperidin-1-yl)-;DNZQCSGQXHSMIQ-UHFFFAOYSA-N;HMS1701P10;STK231836;4-(furan-2-ylmethylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine;AKOS000645862;AO-080/43378425;BRD-K13821375-001-01-4;4-{[(2-furylmethyl)thio]methyl}-6-piperidin-1-yl-1,3,5-triazin-2-amine;4-{[(2-furylmethyl)sulfanyl]methyl}-6-(1-piperidinyl)-1,3,5-triazin-2-ylamine;4-{[(2-FURYLMETHYL)SULFANYL]METHYL}-6-PIPERIDINO-1,3,5-TRIAZIN-2-AMINE;4-{[(furan-2-ylmethyl)sulfanyl]methyl}-6-(piperidin-1-yl)-1,3,5-triazin-2-amine;Row196231	305.131031	1.5998599999999996	positive	mcescaf	pluskal_nencka_mce_5001_B7_id
BLMPITSOBCOFNW-OBGWFSINSA-N	BLMPITSOBCOFNW	COC(=O)C1CC(=NNS(=O)(=O)c2ccc(C)cc2)c2c(ccs2)C1	COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2c(ccs2)C1	methyl 7-{[(4-methylphenyl)sulfonyl]hydrazono}-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate	methyl 7-{[(4-methylphenyl)sulfonyl]hydrazono}-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;MLS000705575;CHEMBL3209921;methyl (7E)-7-[(4-methylphenyl)sulfonylhydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-5-carboxylate;SMR000231851;Row220985	378.070799	2.20238	both	mcescaf	pluskal_nencka_mce_5001_B7_id
GKCUIAPUURHMNV-UHFFFAOYSA-N	GKCUIAPUURHMNV	CCOC(=O)c1c(NC(=S)N2CCCN(C)CC2)cc(-c2ccc(C)cc2)s1	CCOC(=O)c1c(NC(=S)N2CCCN(C)CC2)cc(-c2ccc(C)cc2)s1	ethyl 3-{[(4-methyl-1,4-diazepan-1-yl)carbothioyl]amino}-5-(4-methylphenyl)-2-thiophenecarboxylate	ethyl 3-{[(4-methyl-1,4-diazepan-1-yl)carbothioyl]amino}-5-(4-methylphenyl)-2-thiophenecarboxylate;AO-476/43415764;ethyl 3-[(4-methyl-1,4-diazepane-1-carbothioyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylate;Row204962	417.154469	3.3644700000000025	positive	mcescaf	pluskal_nencka_mce_5001_B7_id
WSZWNIZVWLQAOB-UHFFFAOYSA-N	WSZWNIZVWLQAOB	Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br	Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br	N-{[5-({2-[(2-bromo-4,6-difluorophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide	N-{[5-({2-[(2-bromo-4,6-difluorophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide;SMR000294628;N-{[5-({2-[(2-bromo-4,6-difluorophenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-furamide;MLS000665940;MLS003906965;CHEMBL1503137;HMS2665A14;STK132226;AKOS003668161;N-[[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide;AB00355105-07;AR-196/42725822;N-[(5-{[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-furamide;Row232365	484.996879	2.51156	both	mcescaf	pluskal_nencka_mce_5001_B7_id
GBIQPRJGMPYYNW-UHFFFAOYSA-N	GBIQPRJGMPYYNW	Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1	Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1	3-(4-methylphenyl)-7-(2-thienyl)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one	3-(4-methylphenyl)-7-(2-thienyl)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one;929850-86-2;3-(4-methylphenyl)-7-(thiophen-2-yl)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one;3-(4-methylphenyl)-7-thiophen-2-yl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one;STK500212;AKOS004939284;AO-365/43401551;Row200920	326.029603	3.1208500000000017	positive	mcescaf	pluskal_nencka_mce_5001_B7_id
HRJNUKJWFNXOCP-UHFFFAOYSA-N	HRJNUKJWFNXOCP	O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1	O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1	(1-{2-oxo-2-[4-(trifluoromethyl)anilino]ethyl}cyclopentyl)acetic acid	(1-{2-oxo-2-[4-(trifluoromethyl)anilino]ethyl}cyclopentyl)acetic acid;620102-97-8;[1-(2-oxo-2-{[4-(trifluoromethyl)phenyl]amino}ethyl)cyclopentyl]acetic acid;MLS001198648;CHEMBL1728063;HMS2853G06;STK777127;AKOS001689315;SMR000558871;SR-01000086738;SR-01000086738-1;2-(1-{2-OXO-2-[4-(TRIFLUOROMETHYL)ANILINO]ETHYL}CYCLOPENTYL)ACETIC ACID;Row113403	329.123878	3.6337800000000025	negative	mcescaf	pluskal_nencka_mce_5001_B8_id
WKSZLNLHILLCPS-UHFFFAOYSA-N	WKSZLNLHILLCPS	CCCCc1nc2ccccc2c(C(=O)OCC(=O)c2cccs2)c1	CCCCc1nc2ccccc2c(C(=O)OCC(=O)c2cccs2)c1	2-oxo-2-(2-thienyl)ethyl 2-butyl-4-quinolinecarboxylate	2-oxo-2-(2-thienyl)ethyl 2-butyl-4-quinolinecarboxylate;1219589-87-3;AKOS005141348;AP-263/43418249;Z1080376436;Row215605	353.108564	4.086050000000003	positive	mcescaf	pluskal_nencka_mce_5001_B8_id
KVYHUBWCOIGRPI-UHFFFAOYSA-N	KVYHUBWCOIGRPI	Cc1nc(C)c(C(=O)N2CCC(S(=O)(=O)c3ccc(Cl)cc3)C2)s1	Cc1nc(C)c(C(=O)N2CCC(S(=O)(=O)c3ccc(Cl)cc3)C2)s1	5-[3-(4-chlorobenzenesulfonyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1,3-thiazole	5-[3-(4-chlorobenzenesulfonyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1,3-thiazole;1706329-82-9;AKOS024880265;F6435-8792;(3-((4-chlorophenyl)sulfonyl)pyrrolidin-1-yl)(2,4-dimethylthiazol-5-yl)methanone;Row63153	384.036912	2.829600000000001	positive	mcescaf	pluskal_nencka_mce_5001_B8_id
DZLRINQZFUBGSQ-UHFFFAOYSA-N	DZLRINQZFUBGSQ	O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O	O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O	(8-benzoyl-5-oxo-2,3,6,7-tetrahydro-5H-[1,3]thiazolo[3,2-a]pyridin-6-yl)acetic acid	(8-benzoyl-5-oxo-2,3,6,7-tetrahydro-5H-[1,3]thiazolo[3,2-a]pyridin-6-yl)acetic acid;2-(8-benzoyl-5-oxo-2,3,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl)acetic acid;Row232463	317.072179	2.09619	both	mcescaf	pluskal_nencka_mce_5001_B8_id
YKHIYDPPZPYRFP-UHFFFAOYSA-N	YKHIYDPPZPYRFP	O=C(c1ccccc1Br)N1CCC(COc2ccccn2)C1	O=C(c1ccccc1Br)N1CCC(COc2ccccn2)C1	2415628-32-7	2415628-32-7;2-{[1-(2-bromobenzoyl)pyrrolidin-3-yl]methoxy}pyridine;AKOS040726407;(2-Bromophenyl)-[3-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]methanone;Row63795	360.04734	2.868080000000001	positive	mcescaf	pluskal_nencka_mce_5001_B8_id
XAXLBFXFAXUEMF-UHFFFAOYSA-N	XAXLBFXFAXUEMF	COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21	COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21	N-(5-(4-methoxybenzyl)-1H-1,2,4-triazol-3-yl)-2-(1-(2-methoxyethyl)-1H-indol-3-yl)acetamide	N-(5-(4-methoxybenzyl)-1H-1,2,4-triazol-3-yl)-2-(1-(2-methoxyethyl)-1H-indol-3-yl)acetamide;N-[5-(4-methoxybenzyl)-1H-1,2,4-triazol-3-yl]-2-[1-(2-methoxyethyl)-1H-indol-3-yl]acetamide;STL423405;AKOS025258439;AKOS032420640;AO-022/43513445;N-[3-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-2-[1-(2-methoxyethyl)-1H-indol-3-yl]acetamide;Row194364	419.19574	1.75083	both	mcescaf	pluskal_nencka_mce_5001_B8_id
FGYAKEJUBUUPOH-UHFFFAOYSA-N	FGYAKEJUBUUPOH	O=S(=O)(Nc1ccc(Br)cc1)N1CCCC1	O=S(=O)(Nc1ccc(Br)cc1)N1CCCC1	N-(4-bromophenyl)pyrrolidine-1-sulfonamide	N-(4-bromophenyl)pyrrolidine-1-sulfonamide;FGYAKEJUBUUPOH-UHFFFAOYSA-N;STK664938;AKOS003388881;881591-52-2;N-(4-bromophenyl)-1-pyrrolidinesulfonamide;CS-0271801;1-Pyrrolidinesulfonamide, N-(4-bromophenyl)-;AP-124/41819791;Z352256180	303.988111	1.82099	negative	mcescaf	pluskal_nencka_mce_5001_B8_id
ZPABZGTUJDBGFY-UHFFFAOYSA-N	ZPABZGTUJDBGFY	CN(C)S(=O)(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)s1	CN(C)S(=O)(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)s1	N,N-dimethyl-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-2-thiophenesulfonamide	N,N-dimethyl-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-2-thiophenesulfonamide;AT-096/43397258;N,N-dimethyl-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)thiophene-2-sulfonamide;Row238959	463.148715	4.235880000000004	positive	mcescaf	pluskal_nencka_mce_5001_B8_id
AHRZIILMXPBZGY-UHFFFAOYSA-N	AHRZIILMXPBZGY	CCOC(=O)c1nn(-c2cc(OC)ccc2)c2nnc(Cc3cccs3)c(=O)n12	CCOC(=O)c1nn(-c2cc(OC)ccc2)c2nnc(Cc3cccs3)c(=O)n12	ethyl 1-(3-methoxyphenyl)-5-oxo-6-(2-thienylmethyl)-1,5-dihydro[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate	ethyl 1-(3-methoxyphenyl)-5-oxo-6-(2-thienylmethyl)-1,5-dihydro[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate;AO-476/43407365;ethyl 1-(3-methoxyphenyl)-5-oxo-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate;Row204742	411.100125	1.98193	positive	mcescaf	pluskal_nencka_mce_5001_B9_id
FLJPHIZDXMRWRD-UHFFFAOYSA-N	FLJPHIZDXMRWRD	CCOC(=O)c1c(C)n(-c2nc(OCC)cc(OCC)n2)nc1	CCOC(=O)c1c(C)n(-c2nc(OCC)cc(OCC)n2)nc1	ethyl 1-(4,6-diethoxy-2-pyrimidinyl)-5-methyl-1H-pyrazole-4-carboxylate	ethyl 1-(4,6-diethoxy-2-pyrimidinyl)-5-methyl-1H-pyrazole-4-carboxylate;MLS000701856;CHEMBL1585671;HMS2534J20;ethyl 1-(4,6-diethoxypyrimidin-2-yl)-5-methylpyrazole-4-carboxylate;SMR000229906;Row218384	320.148455	0.7205699999999997	positive	mcescaf	pluskal_nencka_mce_5001_B9_id
WLEQYORPIKMTMH-UHFFFAOYSA-N	WLEQYORPIKMTMH	Cc1cc(C)c2nc(NC(=O)CN3CCCCCC3)sc2c1	Cc1cc(C)c2nc(NC(=O)CN3CCCCCC3)sc2c1	879922-50-6	879922-50-6;2-(azepan-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide;STK963713;AKOS002220274;VU0608212-1;F3267-0039;2-(azepan-1-yl)-N-(4,6-dimethylbenzo[d]thiazol-2-yl)acetamide;Row113795	317.156183	2.809190000000001	positive	mcescaf	pluskal_nencka_mce_5001_B9_id
IYWMHWNJNQFCBP-UHFFFAOYSA-N	IYWMHWNJNQFCBP	O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	4-({4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1-piperazinyl}sulfonyl)morpholine	4-({4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1-piperazinyl}sulfonyl)morpholine;1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;889959-49-3;STK783626;AKOS005620023;AP-124/43383351;Z318861028;1-[4-(morpholin-4-ylsulfonyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one;1-[4-(MORPHOLINOSULFONYL)PIPERAZINO]-3-(1H-1,2,4-TRIAZOL-1-YL)-1-PROPANONE;Row210619	358.142324	-1.6105999999999954	both	mcescaf	pluskal_nencka_mce_5001_B9_id
NJYASCROTXYKQP-UHFFFAOYSA-N	NJYASCROTXYKQP	COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2	COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2	2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}acetamide	2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}acetamide;STL009241;AKOS005683707;NCGC00279380-01;AB01276647-01;AO-022/43452620;2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}acetamide;2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide;Row192560	471.273321	2.1648500000000004	positive	mcescaf	pluskal_nencka_mce_5001_B9_id
VZRYKLKCXHAEOC-UHFFFAOYSA-N	VZRYKLKCXHAEOC	c1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1	c1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1	MLS000084602	MLS000084602;1-{[6-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-1,2,3-benzotriazole;3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;SMR000048120;825604-65-7;cid_666827;CHEMBL1381991;SCHEMBL14825294;BDBM34302;HMS2391H13;STK328547;AKOS001845189;CCG-144737;AO-365/43113227;SR-01000296075;SR-01000296075-1;3-(1-benzotriazolylmethyl)-6-(2-furanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3-(benzotriazol-1-ylmethyl)-6-(2-furyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;1-{[6-(FURAN-2-YL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-3-YL]METHYL}-1H-1,2,3-BENZOTRIAZOLE;1-{[6-(furan-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-benzotriazole;Row199111	323.058929	1.1614399999999998	positive	mcescaf	pluskal_nencka_mce_5001_B9_id
GEXPQAXWTYOBRK-UHFFFAOYSA-N	GEXPQAXWTYOBRK	Cc1cc2nn(-c3ccc(F)cc3)nc2c(Br)c1N	Cc1cc2nn(-c3ccc(F)cc3)nc2c(Br)c1N	952948-67-3	952948-67-3;4-bromo-2-(4-fluorophenyl)-6-methyl-2H-benzotriazol-5-amine;4-Bromo-2-(4-fluorophenyl)-6-methyl-2H-benzo[d][1,2,3]triazol-5-amine;4-bromo-2-(4-fluorophenyl)-6-methylbenzotriazol-5-amine;4-bromo-2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine;GEXPQAXWTYOBRK-UHFFFAOYSA-N;4-bromo-2-(4-fluorophenyl)-6-methyl-1,2,3-benzotriazol-5-amine;BBL009478;STL089345;AKOS000111186;VS-02079;BB 0245842;CS-0318977;AP-970/43482953;4-Bromo-2-(4-fluoro-phenyl)-6-methyl-2H-be nzotriazol-5-ylamine;4-bromo-2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-ylamine	320.007287	2.1589700000000005	missing	mcescaf	pluskal_nencka_mce_5001_B9_id
LAYCQQTXYVVFMG-UHFFFAOYSA-N	LAYCQQTXYVVFMG	CCCCS(=O)(=O)Nc1cc2c(cc1)n(S(=O)(=O)CCCC)c1c2C(=O)CCC1	CCCCS(=O)(=O)Nc1cc2c(cc1)n(S(=O)(=O)CCCC)c1c2C(=O)CCC1	N-[9-(butylsulfonyl)-4-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-1-butanesulfonamide	N-[9-(butylsulfonyl)-4-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-1-butanesulfonamide;AQ-390/43363924;N-(9-butylsulfonyl-5-oxo-7,8-dihydro-6H-carbazol-3-yl)butane-1-sulfonamide;Row231273	440.143964	2.7616500000000013	both	mcescaf	pluskal_nencka_mce_5001_B9_id
HQBGMDJPLUFXNW-UHFFFAOYSA-N	HQBGMDJPLUFXNW	CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12	CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12	ethyl 7-anilino-1-(2-fluorophenyl)-5-oxo-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate	ethyl 7-anilino-1-(2-fluorophenyl)-5-oxo-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate;MLS000701256;CHEMBL1599828;HMS2511L19;ethyl 7-anilino-1-(2-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate;SMR000229629;AO-476/43250280;Row204250	393.123718	2.619340000000001	both	mcescaf	pluskal_nencka_mce_5001_B10_id
LENDAUWJECWOBW-UHFFFAOYSA-N	LENDAUWJECWOBW	Cc1nn2c(c1)-c1cccc(C)c1NC2c1ccc(Cl)cc1	Cc1nn2c(c1)-c1cccc(C)c1NC2c1ccc(Cl)cc1	5-(4-chlorophenyl)-2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline	5-(4-chlorophenyl)-2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline;5-(4-CHLOROPHENYL)-2,7-DIMETHYL-5H,6H-PYRAZOLO[1,5-C]QUINAZOLINE;MFCD03785404;5-(4-chlorophenyl)-2,7-dimethyl-3,5-dihydropyrazolo[1,5-c]quinazoline;AKOS001680675;AKOS022012144;CCG-120583;AO-081/41699017;Row197447	309.103275	3.867980000000002	positive	mcescaf	pluskal_nencka_mce_5001_B10_id
ABPZGPXYDKINAU-UHFFFAOYSA-N	ABPZGPXYDKINAU	COC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1Cl	COC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1Cl	AKOS001420266	AKOS001420266;AKOS016235352;methyl 6-(2-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate;UPCMLD0ENAT5878091:001;Z47427247;methyl 4-(2-chlorophenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;Row111916	310.054276	2.5932900000000005	missing	mcescaf	pluskal_nencka_mce_5001_B10_id
FDMNTXQPAPAJSF-UHFFFAOYSA-N	FDMNTXQPAPAJSF	O=C(O)CCSc1nnc(-c2cccc3ccccc23)o1	O=C(O)CCSc1nnc(-c2cccc3ccccc23)o1	3-{[5-(1-naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid	3-{[5-(1-naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid;3-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic Acid;STK273722;AKOS003379932;AP-853/43387193;3-{[5-(naphthalen-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid;Row222309	300.056863	2.540150000000001	both	mcescaf	pluskal_nencka_mce_5001_B10_id
KXHGBLSTPHAVHC-UHFFFAOYSA-N	KXHGBLSTPHAVHC	COc1ccc(C(CNC(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2)N2CCC(C)CC2)cc1	COc1ccc(C(CNC(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2)N2CCC(C)CC2)cc1	AKOS016377672	AKOS016377672;3-(1,1-dioxido-3-oxo-2-isothiazolidinyl)-N-[2-(4-methoxyphenyl)-2-(4-methyl-1-piperidinyl)ethyl]benzamide;N-[2-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide;Row234891	485.198442	2.0122599999999995	both	mcescaf	pluskal_nencka_mce_5001_B10_id
IYXYPLCBHVJVNI-UHFFFAOYSA-N	IYXYPLCBHVJVNI	Nc1nnnn1NCc1ccc(-c2cc(Cl)c(F)cc2)o1	Nc1nnnn1NCc1ccc(-c2cc(Cl)c(F)cc2)o1	N~1~-{[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl}-1H-tetrazole-1,5-diamine	N~1~-{[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl}-1H-tetrazole-1,5-diamine;STK280471;1-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]tetrazole-1,5-diamine;AKOS001480507;NCGC00316154-01;AB01312306-01;AN-465/43411449;N-(5-amino-1H-tetraazol-1-yl)-N-{[5-(3-chloro-4-fluorophenyl)-2-furyl]methyl}amine;N~1~-{[5-(3-chloro-4-fluorophenyl)-2-furyl]methyl}-1H-tetrazole-1,5-diamine;Row181875	308.058865	1.2361600000000006	both	mcescaf	pluskal_nencka_mce_5001_B10_id
PNFLCXVKWPUFLH-UHFFFAOYSA-N	PNFLCXVKWPUFLH	COc1c(S(=O)(=O)N(C)CCc2ccncc2)cc(N2C(=O)C(C)CS2(=O)=O)cc1	COc1c(S(=O)(=O)N(C)CCc2ccncc2)cc(N2C(=O)C(C)CS2(=O)=O)cc1	STK639946	STK639946;AKOS005571659;NCGC00299565-01;2-methoxy-N-methyl-5-(4-methyl-1,1-dioxido-3-oxo-2-isothiazolidinyl)-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide;AB01298858-01;2-methoxy-N-methyl-5-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide;2-methoxy-N-methyl-5-(4-methyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N-[2-(pyridin-4-yl)ethyl]benzenesulfonamide;Row235153	453.102827	0.2601600000000001	positive	mcescaf	pluskal_nencka_mce_5001_B10_id
DBSQCMPJTRCNSE-UHFFFAOYSA-N	DBSQCMPJTRCNSE	c1ccc(-c2nnc3sc(Cc4cc5c(cc4)CCCC5)nn23)nc1	c1ccc(-c2nnc3sc(Cc4cc5c(cc4)CCCC5)nn23)nc1	3-(2-pyridinyl)-6-(5,6,7,8-tetrahydro-2-naphthalenylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	3-(2-pyridinyl)-6-(5,6,7,8-tetrahydro-2-naphthalenylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;STK500191;AKOS005455588;AO-365/43401715;3-(pyridin-2-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3-pyridin-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row201000	347.120467	2.9043300000000007	positive	mcescaf	pluskal_nencka_mce_5001_B10_id
OURKCVDFEHGZHC-UHFFFAOYSA-N	OURKCVDFEHGZHC	O=c1nc(Sc2c(-c3ccccc3)c3c(ccc(Cl)c3)[nH]c2=O)[nH]c2c1CCC2	O=c1nc(Sc2c(-c3ccccc3)c3c(ccc(Cl)c3)[nH]c2=O)[nH]c2c1CCC2	Row235071	Row235071	421.065175	5.237600000000002	both	mcescaf	pluskal_nencka_mce_5001_B11_id
SYNLLDGNRQTWFC-UHFFFAOYSA-N	SYNLLDGNRQTWFC	CCN1CCCC1CNCc1ccc(-c2c(Cl)ccc(Cl)c2)o1	CCN1CCCC1CNCc1ccc(-c2c(Cl)ccc(Cl)c2)o1	1-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]methanamine	1-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]methanamine;STK512508;AKOS001480441;AN-465/43411464;N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;N-{[5-(2,5-dichlorophenyl)-2-furyl]methyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]amine;Row181882	352.110919	4.392570000000004	positive	mcescaf	pluskal_nencka_mce_5001_B11_id
SKESMDOULJJHIS-UHFFFAOYSA-N	SKESMDOULJJHIS	CC(=O)Oc1ccccc1C1OC(c2c(C)nns2)=NN1C(C)=O	CC(=O)Oc1ccccc1C1OC(c2c(C)nns2)=NN1C(C)=O	2-[3-acetyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate	2-[3-acetyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate;AP-501/43160656;[2-[3-acetyl-5-(4-methylthiadiazol-5-yl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate;Row219010	346.073576	1.38438	missing	mcescaf	pluskal_nencka_mce_5001_B11_id
KQELDVCGBUDTLD-UHFFFAOYSA-N	KQELDVCGBUDTLD	CCn1nnc(NCc2c(OCc3ccc(C)cc3)ccc3ccccc23)n1	CCn1nnc(NCc2c(OCc3ccc(C)cc3)ccc3ccccc23)n1	N-(2-ethyl-2H-tetraazol-5-yl)-N-({2-[(4-methylbenzyl)oxy]-1-naphthyl}methyl)amine	N-(2-ethyl-2H-tetraazol-5-yl)-N-({2-[(4-methylbenzyl)oxy]-1-naphthyl}methyl)amine;AKOS001481091;CCG-198096;AN-465/43410971;2-ethyl-N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]tetrazol-5-amine;2-ETHYL-N-({2-[(4-METHYLPHENYL)METHOXY]NAPHTHALEN-1-YL}METHYL)-2H-1,2,3,4-TETRAZOL-5-AMINE;Row181507	373.19026	2.9101500000000016	positive	mcescaf	pluskal_nencka_mce_5001_B11_id
AGHLLFVFFAIZDA-UHFFFAOYSA-N	AGHLLFVFFAIZDA	COc1c(OC)cc(C(=O)OC2CC(C)CC(C)C2)c(OC)c1	COc1c(OC)cc(C(=O)OC2CC(C)CC(C)C2)c(OC)c1	3,5-dimethylcyclohexyl 2,4,5-trimethoxybenzoate	3,5-dimethylcyclohexyl 2,4,5-trimethoxybenzoate;(3,5-dimethylcyclohexyl) 2,4,5-trimethoxybenzoate;Row186741	322.178024	2.2519600000000004	positive	mcescaf	pluskal_nencka_mce_5001_B11_id
FHJUKSIKTMVVTD-UHFFFAOYSA-N	FHJUKSIKTMVVTD	O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1	O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1	STK514343	STK514343;4-{5-[(2-oxotetrahydro-3-furanyl)sulfanyl]-1H-tetraazol-1-yl}benzoic acid;AKOS005455999;AP-853/43445418;4-{5-[(2-oxotetrahydrofuran-3-yl)sulfanyl]-1H-tetrazol-1-yl}benzoic acid;Row222769	306.042276	0.4153699999999996	negative	mcescaf	pluskal_nencka_mce_5001_B11_id
YUFNDNMBQDZILQ-UHFFFAOYSA-N	YUFNDNMBQDZILQ	CCc1c(C)c2c(oc1=O)c(C)c1OCN(Cc3ccco3)Cc1c2	CCc1c(C)c2c(oc1=O)c(C)c1OCN(Cc3ccco3)Cc1c2	EiM07-20450	EiM07-20450;STL462839;AKOS001516424;7-ethyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one;7-ethyl-3-(2-furylmethyl)-6,10-dimethyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one;7-ethyl-3-(furan-2-ylmethyl)-6,10-dimethyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one;7-ETHYL-3-[(FURAN-2-YL)METHYL]-6,10-DIMETHYL-2H,3H,4H,8H-CHROMENO[6,7-E][1,3]OXAZIN-8-ONE;Row235303	339.147058	3.6528500000000026	missing	mcescaf	pluskal_nencka_mce_5001_B11_id
RJMDPQQHJWNLKA-UHFFFAOYSA-N	RJMDPQQHJWNLKA	COc1c(Cl)cc(S(=O)(=O)N2CCOC(C)C2)cc1	COc1c(Cl)cc(S(=O)(=O)N2CCOC(C)C2)cc1	AKOS016385778	AKOS016385778;Z401379208;Row235121	305.048857	1.18758	missing	mcescaf	pluskal_nencka_mce_5001_B11_id
OLHWCKLIBFJWQP-UHFFFAOYSA-N	OLHWCKLIBFJWQP	Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1	Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1	3-benzyl-6-(2-chlorophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	3-benzyl-6-(2-chlorophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3-benzyl-6-(2-chlorophenyl)-5,6-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row199057	328.054945	3.598160000000002	both	mcescaf	pluskal_nencka_mce_5001_B12_id
KBMQFGIITZIIGF-UHFFFAOYSA-N	KBMQFGIITZIIGF	CCc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1	CCc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1	AKOS003675663	AKOS003675663;N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide;N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(4,4-dimethyl-1,1-dioxido-3-oxo-2-isothiazolidinyl)benzenesulfonamide;Row234883	493.170513	1.93476	positive	mcescaf	pluskal_nencka_mce_5001_B12_id
CCTKJNVTMGMWNP-UHFFFAOYSA-N	CCTKJNVTMGMWNP	CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12	CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12	AS-662/43471414	AS-662/43471414;5-(1H-indol-3-yl)-1-(3-isopropoxypropyl)-2-pyrrolidinone;Row233627	300.183778	3.1633700000000013	both	mcescaf	pluskal_nencka_mce_5001_B12_id
PRZCURDAEIBKLV-UHFFFAOYSA-N	PRZCURDAEIBKLV	COc1ccc(CNCCC(c2ccc(C)cc2)c2ccco2)cc1	COc1ccc(CNCCC(c2ccc(C)cc2)c2ccco2)cc1	3-(furan-2-yl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)propan-1-amine	3-(furan-2-yl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)propan-1-amine;AL-281/41668140;CHEMBL1513214;HMS1802O20;STL311357;3-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)propan-1-amine;AKOS001686175;AKOS022007520;NCGC00100863-01;3-(2-furyl)-N-(4-methoxybenzyl)-3-(4-methylphenyl)propan-1-amine;N-[3-(2-furyl)-3-(4-methylphenyl)propyl]-N-(4-methoxybenzyl)amine;[3-(FURAN-2-YL)-3-(4-METHYLPHENYL)PROPYL][(4-METHOXYPHENYL)METHYL]AMINE;Row163558	335.188529	4.227170000000004	positive	mcescaf	pluskal_nencka_mce_5001_B12_id
LMOJGNUNTMQCBQ-MXSMSXNCSA-N	LMOJGNUNTMQCBQ	CCOC(=O)COC1CC(NC(=O)OCc2ccccc2)C2OC(C)(C)OC12	CCOC(=O)CO[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21	866551-95-3	866551-95-3;Ethyl 2-(((3aR,4S,6R,6aS)-6-(((benzyloxy)carbonyl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)acetate;ethyl 2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate;Acetic acid, [[(3aR,4S,6R,6aS)-tetrahydro-2,2-dimethyl-6-[[(phenylmethoxy)carbonyl]amino]-4H-cyclopenta-1,3-dioxol-4-yl]oxy]-, ethyl ester;SCHEMBL10249663;CS-M2433;AKOS030524392;CS-14759;Ethyl2-(((3aR,4S,6R,6aS)-6-(((benzyloxy)carbonyl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)acetate	393.178752	2.09879	positive	mcescaf	pluskal_nencka_mce_5001_B12_id
GRNMYURASJMHRO-UHFFFAOYSA-N	GRNMYURASJMHRO	Cc1cc(C)nc(NC(=NC2CCCC2)NC(=O)Nc2ccccc2)n1	Cc1cc(C)nc(NC(=NC2CCCC2)NC(=O)Nc2ccccc2)n1	STL482224	STL482224;1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;AKOS003947638;AKOS037483374;1-{(E)-(cyclopentylamino)[(4,6-dimethylpyrimidin-2-yl)amino]methylidene}-3-phenylurea;N-{(cyclopentylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-N'-phenylurea;Row120438	352.201159	2.755000000000001	positive	mcescaf	pluskal_nencka_mce_5001_B12_id
GQLHMEOZMGPXLE-UHFFFAOYSA-N	GQLHMEOZMGPXLE	CCN(CC)CCOc1c2c(C)c(C)sc2nc(SC)n1	CCN(CC)CCOc1c2c(C)c(C)sc2nc(SC)n1	AKOS040765836	AKOS040765836;AU-059/43522086;2-(5,6-dimethyl-2-methylsulfanyl-thieno[2,3-d]pyrimidin-4-yl)oxy-N,N-diethyl-ethanamine;Row239861	325.128254	2.642380000000001	positive	mcescaf	pluskal_nencka_mce_5001_B12_id
FNAABJYUZQATTM-UHFFFAOYSA-N	FNAABJYUZQATTM	CCC(CNc1cc(C)nc2ncnn12)(OC)c1ccccc1	CCC(CNc1cc(C)nc2ncnn12)(OC)c1ccccc1	N-(2-Methoxy-2-phenylbutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine	N-(2-Methoxy-2-phenylbutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2380085-09-4;AKOS040719828;Row70310	311.17461	2.09228	positive	mcescaf	pluskal_nencka_mce_5001_B12_id
PLNHTCOKIGJEIU-GZTJUZNOSA-N	PLNHTCOKIGJEIU	CC(=NNC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O	C/C(=N\NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O	N'-[(1E)-1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)ethylidene]-3-methylbenzohydrazide	N'-[(1E)-1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)ethylidene]-3-methylbenzohydrazide;N'-[1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)ethylidene]-3-methylbenzohydrazide;STK316204;AKOS003255873;AK-968/15603956;N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-methylbenzamide;N'~1~-[(E)-1-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)ETHYLIDENE]-3-METHYLBENZOHYDRAZIDE;Row155672	300.111007	2.33488	both	mcescaf	pluskal_nencka_mce_5001_B13_id
GCSRCTJPEZPJIK-JXAWBTAJSA-N	GCSRCTJPEZPJIK	CCC(=NNC(=O)c1csc2c1CCCC2)c1ccc(C)o1	CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1	Row160895	Row160895	316.124549	3.798870000000002	positive	mcescaf	pluskal_nencka_mce_5001_B13_id
FCQGWLQZXJZBMS-UHFFFAOYSA-N	FCQGWLQZXJZBMS	CC(=O)C1=NN(c2ccccc2)C(c2cc3c(cc2)OCO3)N1C(C)(C)C	CC(=O)C1=NN(c2ccccc2)C(c2cc3c(cc2)OCO3)N1C(C)(C)C	1-[5-(1,3-benzodioxol-5-yl)-4-tert-butyl-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone	1-[5-(1,3-benzodioxol-5-yl)-4-tert-butyl-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone;1-[3-(1,3-benzodioxol-5-yl)-4-tert-butyl-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone;346634-79-5;ChemDiv1_022926;HMS652C02;STK293390;AKOS001478570;AKOS022061686;AK-778/37120055;SR-01000451553;SR-01000451553-1;1-[5-(1,3-BENZODIOXOL-5-YL)-4-(TERT-BUTYL)-1-PHENYL-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL]-1-ETHANONE;Row143357	365.173942	2.5769600000000006	missing	mcescaf	pluskal_nencka_mce_5001_B13_id
JSCIWGLKNYMKTO-UHFFFAOYSA-N	JSCIWGLKNYMKTO	CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21	CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21	(1-methyl-2-piperidinyl)methyl 5-hydroxy-10,11-dihydro-5H-dibenzo[a,d]cycloheptene-5-carboxylate	(1-methyl-2-piperidinyl)methyl 5-hydroxy-10,11-dihydro-5H-dibenzo[a,d]cycloheptene-5-carboxylate;AM-814/41093182;MLS000700379;CHEMBL1564964;HMS2570G05;SMR000228423;(1-methylpiperidin-2-yl)methyl 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate;Row164795	365.199094	2.829760000000001	positive	mcescaf	pluskal_nencka_mce_5001_B13_id
GIOVYRFIFRUGOD-UHFFFAOYSA-N	GIOVYRFIFRUGOD	Cc1c(CN2CC(C)OC(C)C2)c(=O)c2c([nH]1)c1ccccc1cc2	Cc1c(CN2CC(C)OC(C)C2)c(=O)c2c([nH]1)c1ccccc1cc2	3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methyl-1H-benzo[h]quinolin-4-one	3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methyl-1H-benzo[h]quinolin-4-one;307528-91-2;3-[(2,6-dimethyl-4-morpholinyl)methyl]-2-methylbenzo[h]quinolin-4-ol;Oprea1_492307;AKOS002262866;AKOS016311727;SR-01000229414;SR-01000229414-1;Row106917	336.183778	3.5325500000000014	both	mcescaf	pluskal_nencka_mce_5001_B13_id
SHILCRXEBFECTM-UHFFFAOYSA-N	SHILCRXEBFECTM	Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C	Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C	2-bromo-4,5-dimethyl-N-(4-pyridinyl)benzenesulfonamide	2-bromo-4,5-dimethyl-N-(4-pyridinyl)benzenesulfonamide;AP-263/43418928;Row215971	339.988111	2.6637000000000013	negative	mcescaf	pluskal_nencka_mce_5001_B13_id
MHXBXMOQIMDNLQ-UHFFFAOYSA-N	MHXBXMOQIMDNLQ	CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2	CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2	4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide	4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide;MLS000583310;CHEMBL1601941;HMS2512N06;STK137605;AKOS003293420;SMR000201146;AO-080/41004675;Row195265	339.183444	3.4480400000000024	positive	mcescaf	pluskal_nencka_mce_5001_B13_id
HPBONSLETWERSP-UHFFFAOYSA-N	HPBONSLETWERSP	Cn1c(=O)c([S+]([O-])C2CCCCC2)c(O)c2ccccc21	Cn1c(=O)c([S+]([O-])C2CCCCC2)c(O)c2ccccc21	3-(cyclohexylsulfinyl)-4-hydroxy-1-methyl-2(1H)-quinolinone	3-(cyclohexylsulfinyl)-4-hydroxy-1-methyl-2(1H)-quinolinone;AE-406/41056053;MLS001179110;CHEMBL1698308;HMS2790I21;SMR000475780;3-cyclohexylsulfinyl-4-hydroxy-1-methylquinolin-2-one;Row105420	305.108564	2.5854500000000007	both	mcescaf	pluskal_nencka_mce_5001_B13_id
OOFIMMUCVFCOJU-UHFFFAOYSA-N	OOFIMMUCVFCOJU	NC(=O)C1CCN(C(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1	NC(=O)C1CCN(C(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1	BAS 03609658	BAS 03609658;AKOS000556602;1-[4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide;AN-329/43211037;1-[4-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-butyryl]-piperidine;1-(4-{[4-(2-furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}butanoyl)-4-piperidinecarboxamide;1-(4-{[4-(FURAN-2-YL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]SULFANYL}BUTANOYL)PIPERIDINE-4-CARBOXAMIDE;Row172882	442.128646	2.808860000000001	both	mcescaf	pluskal_nencka_mce_5001_B14_id
SKLOABUQKSBIKK-UHFFFAOYSA-N	SKLOABUQKSBIKK	O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O	O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O	STL423014	STL423014;AKOS025258066;AO-022/43513383;2-((4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)methyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one;2-{[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one;2-{[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one;Row194331	374.1278	2.3425300000000013	both	mcescaf	pluskal_nencka_mce_5001_B14_id
WJSLLOLLAISODJ-UHFFFAOYSA-N	WJSLLOLLAISODJ	CC1CCCN(C(=O)c2nn(C)cc2I)C1	CC1CCCN(C(=O)c2nn(C)cc2I)C1	(4-iodo-1-methyl-1H-pyrazol-3-yl)(3-methylpiperidin-1-yl)methanone	(4-iodo-1-methyl-1H-pyrazol-3-yl)(3-methylpiperidin-1-yl)methanone;(4-iodo-1-methylpyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone;STL402642;AKOS003754362;AK-968/12102228;1-[(4-iodo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-methylpiperidine;(4-IODO-1-METHYL-1H-PYRAZOL-3-YL)(3-METHYLPIPERIDINO)METHANONE;Row150771	333.03381	1.84209	positive	mcescaf	pluskal_nencka_mce_5001_B14_id
SDJRPNUEAJLJQV-UHFFFAOYSA-N	SDJRPNUEAJLJQV	CCOC(=O)N1CCN(C(=O)c2c(NC(=O)c3ccco3)ccc(I)c2)CC1	CCOC(=O)N1CCN(C(=O)c2c(NC(=O)c3ccco3)ccc(I)c2)CC1	ethyl 4-[2-(2-furoylamino)-5-iodobenzoyl]-1-piperazinecarboxylate	ethyl 4-[2-(2-furoylamino)-5-iodobenzoyl]-1-piperazinecarboxylate;HMS1591I06;ethyl 4-[2-(furan-2-carbonylamino)-5-iodobenzoyl]piperazine-1-carboxylate;AP-064/41806567;Row209769	497.044769	2.5607700000000007	both	mcescaf	pluskal_nencka_mce_5001_B14_id
RFZXUKJICMWRJI-UHFFFAOYSA-N	RFZXUKJICMWRJI	CC(=O)N1C(C(=O)O)CSC1c1cc(Br)ccc1	CC(=O)N1C(C(=O)O)CSC1c1cc(Br)ccc1	3-acetyl-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid	3-acetyl-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid;Oprea1_516127;STL176542;AKOS003794095;EN300-18635723;1044138-40-0;Row162951	328.972126	2.441490000000001	negative	mcescaf	pluskal_nencka_mce_5001_B14_id
AVOAHVSWPURMFF-UHFFFAOYSA-N	AVOAHVSWPURMFF	Cc1c2C(=O)CC(C)(C)Cc2nc(NC(=O)CN2CCc3ccccc3C2)n1	Cc1c2C(=O)CC(C)(C)Cc2nc(NC(=O)CN2CCc3ccccc3C2)n1	2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(4,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)acetamide	2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(4,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)acetamide;929816-04-6;2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-(4,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide;STK320941;AKOS002279011;AO-022/43455572;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4,7,7-trimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)acetamide;2-[3,4-DIHYDRO-2(1H)-ISOQUINOLINYL]-N~1~-(4,7,7-TRIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-2-QUINAZOLINYL)ACETAMIDE;Row193771	378.205576	2.28276	positive	mcescaf	pluskal_nencka_mce_5001_B14_id
ZXUWBKGTBPRLBG-UHFFFAOYSA-N	ZXUWBKGTBPRLBG	Cc1cc2c(cc1S(=O)(=O)N1CCCc3c1ccc(Br)c3)NC(=O)CO2	Cc1cc2c(cc1S(=O)(=O)N1CCCc3c1ccc(Br)c3)NC(=O)CO2	6-[(6-bromo-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]-7-methyl-2H-1,4-benzoxazin-3(4H)-one	6-[(6-bromo-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]-7-methyl-2H-1,4-benzoxazin-3(4H)-one;6-[(6-bromo-3,4-dihydro-1(2H)-quinolinyl)sulfonyl]-7-methyl-2H-1,4-benzoxazin-3(4H)-one;6-{[6-bromo-3,4-dihydro-1(2H)-quinolinyl]sulfonyl}-7-methyl-2H-1,4-benzoxazin-3(4H)-one;STK665340;AKOS003392209;AO-080/43441530;6-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-7-methyl-4H-1,4-benzoxazin-3-one;Row196395	436.00924	1.78886	negative	mcescaf	pluskal_nencka_mce_5001_B14_id
FZDAMUJPMHRSGL-UHFFFAOYSA-N	FZDAMUJPMHRSGL	N#Cc1c(N2CCN(C(=O)c3cc(Cl)ccc3)CC2)oc(-c2ccco2)n1	N#Cc1c(N2CCN(C(=O)c3cc(Cl)ccc3)CC2)oc(-c2ccco2)n1	903856-56-4	903856-56-4;5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile;5-(4-(3-chlorobenzoyl)piperazin-1-yl)-2-(furan-2-yl)oxazole-4-carbonitrile;STK854130;AKOS005630751;NCGC00310498-01;AB01306360-01;F3309-0295;5-{4-[(3-chlorophenyl)carbonyl]piperazin-1-yl}-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile;Row192861	382.083268	2.552030000000001	positive	mcescaf	pluskal_nencka_mce_5001_B14_id
SKCSMNARFGREKH-UHFFFAOYSA-N	SKCSMNARFGREKH	O=C(COc1c(S(=O)(=O)NCC2CCCO2)cc(Cl)cc1)N1CCOCC1	O=C(COc1c(S(=O)(=O)NCC2CCCO2)cc(Cl)cc1)N1CCOCC1	5-chloro-2-[2-(4-morpholinyl)-2-oxoethoxy]-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide	5-chloro-2-[2-(4-morpholinyl)-2-oxoethoxy]-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide;5-chloro-2-[2-(morpholin-4-yl)-2-oxoethoxy]-N-(tetrahydrofuran-2-ylmethyl)benzenesulfonamide;STK665209;AKOS003392838;AKOS022020833;5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-N-(oxolan-2-ylmethyl)benzenesulfonamide;AO-080/43441879;5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-N-(tetrahydrofuran-2-ylmethyl)benzenesulfonamide;5-CHLORO-2-[2-(MORPHOLIN-4-YL)-2-OXOETHOXY]-N-[(OXOLAN-2-YL)METHYL]BENZENE-1-SULFONAMIDE;Row196607	418.096535	0.46448	both	mcescaf	pluskal_nencka_mce_5001_B15_id
ATGNLOUPTQGNME-UHFFFAOYSA-N	ATGNLOUPTQGNME	N#CC1C(=O)NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2	N#CC1C(=O)NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2	7-[4-(2-fluorophenyl)-1-piperazinyl]-9-oxo-6,8-diazaspiro[4.5]dec-7-ene-10-carbonitrile	7-[4-(2-fluorophenyl)-1-piperazinyl]-9-oxo-6,8-diazaspiro[4.5]dec-7-ene-10-carbonitrile;7-[4-(2-fluorophenyl)piperazin-1-yl]-9-oxo-6,8-diazaspiro[4.5]dec-7-ene-10-carbonitrile;896664-65-6;7-[4-(2-fluorophenyl)piperazin-1-yl]-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile;7-(4-(2-fluorophenyl)piperazin-1-yl)-9-oxo-6,8-diazaspiro[4.5]dec-7-ene-10-carbonitrile;STK263114;STK625231;AKOS002315574;AKOS005558338;AKOS016320716;7-[4-(2-fluorophenyl)piperazin-1-yl]-9-hydroxy-6,8-diazaspiro[4.5]deca-6,8-diene-10-carbonitrile;Row192469	355.180839	1.5054699999999996	both	mcescaf	pluskal_nencka_mce_5001_B15_id
OSMNVIGODYLNNL-UHFFFAOYSA-N	OSMNVIGODYLNNL	CCCCOc1ccccc1C(=O)Nc1nonc1-c1cc(OC)c(OC)cc1	CCCCOc1ccccc1C(=O)Nc1nonc1-c1cc(OC)c(OC)cc1	2-butoxy-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]benzamide	2-butoxy-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]benzamide;874207-38-2;STK589840;AKOS002269163;AO-022/43455070;Row193556	397.163771	1.98243	both	mcescaf	pluskal_nencka_mce_5001_B15_id
LYOOHWLHVCIFPA-UHFFFAOYSA-N	LYOOHWLHVCIFPA	COc1cc(NC(=O)c2c3c(C)nn(C)c3nc3c2CCC3)c(OC)cc1	COc1cc(NC(=O)c2c3c(C)nn(C)c3nc3c2CCC3)c(OC)cc1	N-(2,5-dimethoxyphenyl)-1,3-dimethyl-1,5,6,7-tetrahydrocyclopenta[b]pyrazolo[4,3-e]pyridine-4-carboxamide	N-(2,5-dimethoxyphenyl)-1,3-dimethyl-1,5,6,7-tetrahydrocyclopenta[b]pyrazolo[4,3-e]pyridine-4-carboxamide;STL491968;AKOS032420484;AO-022/43513392;Row194337	366.169191	1.0822299999999998	positive	mcescaf	pluskal_nencka_mce_5001_B15_id
SCJRDWXKOOQOBC-UHFFFAOYSA-N	SCJRDWXKOOQOBC	CSc1ncc(Cl)c(C(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCCC2)n1	CSc1ncc(Cl)c(C(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCCC2)n1	STL211258	STL211258;AKOS002278801;AKOS016330461;N-[2-(4-tert-butylphenyl)-2-(pyrrolidin-1-yl)ethyl]-5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxamide;Row234530	432.17506	4.444160000000004	positive	mcescaf	pluskal_nencka_mce_5001_B15_id
NFRXHMPNKCYKNN-UHFFFAOYSA-N	NFRXHMPNKCYKNN	OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21	OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21	9-[4-(4-morpholinyl)-2-butynyl]-9H-fluoren-9-ol	9-[4-(4-morpholinyl)-2-butynyl]-9H-fluoren-9-ol;9-(4-morpholin-4-ylbut-2-ynyl)fluoren-9-ol;Cambridge id 6831802;STL136059;AKOS000574511;AB00120742-01;AO-365/42286346;9-[4-(morpholin-4-yl)but-2-yn-1-yl]-9H-fluoren-9-ol;Row198981	319.157229	2.1391599999999995	positive	mcescaf	pluskal_nencka_mce_5001_B15_id
QPXKCOQPERBTBY-UHFFFAOYSA-N	QPXKCOQPERBTBY	COCn1ncnc1-n1cc(I)cn1	COCn1ncnc1-n1cc(I)cn1	5-(4-iodo-1H-pyrazol-1-yl)-1-(methoxymethyl)-1H-1,2,4-triazole	5-(4-iodo-1H-pyrazol-1-yl)-1-(methoxymethyl)-1H-1,2,4-triazole;1807982-53-1;5-(4-IODOPYRAZOL-1-YL)-1-(METHOXYMETHYL)-1,2,4-TRIAZOLE;BBL036526;STL490870;AKOS030504965;VS-13550;AO-022/43513817;[5-(4-iodo-1H-pyrazol-1-yl)-1H-1,2,4-triazol-1-yl]methyl methyl ether;Row194563	304.977358	0.4822899999999999	missing	mcescaf	pluskal_nencka_mce_5001_B15_id
YJDCMDDSTRZPCB-UHFFFAOYSA-N	YJDCMDDSTRZPCB	COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1	COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1	Row192810	Row192810	487.210721	4.175470000000003	both	mcescaf	pluskal_nencka_mce_5001_B15_id
DPPJRDIDGHNQFK-UHFFFAOYSA-N	DPPJRDIDGHNQFK	Cc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1	Cc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1	4-amino-5-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1,3-thiazole-2(3H)-thione	4-amino-5-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1,3-thiazole-2(3H)-thione;144464-20-0;4-amino-5-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1,3-thiazole-2-thione;Oprea1_866609;STK810587;AKOS002166720;Z57221919;Row234029	338.065988	3.268440000000001	both	mcescaf	pluskal_nencka_mce_5001_B16_id
UKRIEWSHXMGTDR-UHFFFAOYSA-N	UKRIEWSHXMGTDR	CCCN(CCC)C(=O)Cn1cnc2c(c(C)c(C(=O)OC(C)C)s2)c1=O	CCCN(CCC)C(=O)Cn1cnc2c(c(C)c(C(=O)OC(C)C)s2)c1=O	AKOS000538513	AKOS000538513;propan-2-yl 3-[2-(dipropylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate;isopropyl 3-[2-(dipropylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate;Row234931	393.172227	3.342270000000002	positive	mcescaf	pluskal_nencka_mce_5001_B16_id
YGQZUODJKKGNBT-UHFFFAOYSA-N	YGQZUODJKKGNBT	CCCN1C(=O)c2cccc3c(S(=O)(=O)N(C)C)ccc1c23	CCCN1C(=O)c2cccc3c(S(=O)(=O)N(C)C)ccc1c23	N,N-dimethyl-2-oxo-1-propyl-1,2-dihydrobenzo[cd]indole-6-sulfonamide	N,N-dimethyl-2-oxo-1-propyl-1,2-dihydrobenzo[cd]indole-6-sulfonamide;CBMicro_033728;ChemDiv1_020623;Oprea1_342272;Oprea1_792556;HMS645J09;STK874282;AKOS002347509;BIM-0033712.P001;EU-0070212;AN-512/12673058;SR-01000420554;SR-01000420554-1;N,N-dimethyl-2-oxo-1-propylbenzo[cd]indole-6-sulfonamide;Row182773	318.103813	1.4885499999999998	missing	mcescaf	pluskal_nencka_mce_5001_B16_id
QMFTULGIUMWEMD-UHFFFAOYSA-N	QMFTULGIUMWEMD	O=C(NC(=S)Nc1c(OC(=O)c2cc3c(cc2)OCCO3)cccn1)c1cc2c(cc1)OCCO2	O=C(NC(=S)Nc1c(OC(=O)c2cc3c(cc2)OCCO3)cccn1)c1cc2c(cc1)OCCO2	2-{[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)carbamothioyl]amino}pyridin-3-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate	2-{[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)carbamothioyl]amino}pyridin-3-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;STK892580;AKOS000474329;AP-970/43374744;[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)pyridin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate;2-({[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]carbothioyl}amino)-3-pyridinyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;Row227270	493.094371	0.1679199999999994	positive	mcescaf	pluskal_nencka_mce_5001_B16_id
XJQDQLROSDUFQM-UHFFFAOYSA-N	XJQDQLROSDUFQM	CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1	CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1	Row191675	Row191675	449.195071	3.4587800000000017	both	mcescaf	pluskal_nencka_mce_5001_B16_id
SUGIIZKOCZAQBM-UHFFFAOYSA-N	SUGIIZKOCZAQBM	O=C(Oc1c(-c2ccco2)oc2ccccc2c1=O)c1ccccc1I	O=C(Oc1c(-c2ccco2)oc2ccccc2c1=O)c1ccccc1I	[2-(furan-2-yl)-4-oxochromen-3-yl] 2-iodobenzoate	[2-(furan-2-yl)-4-oxochromen-3-yl] 2-iodobenzoate;AKOS002246026;2-(2-furyl)-4-oxo-4H-chromen-3-yl 2-iodobenzoate;2-(furan-2-yl)-4-oxo-4H-chromen-3-yl 2-iodobenzoate;F3099-5031;Row234897	457.965121	4.451130000000003	positive	mcescaf	pluskal_nencka_mce_5001_B16_id
RIWQOIUDIGXQQY-UHFFFAOYSA-N	RIWQOIUDIGXQQY	COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1	COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1	4-(2-furoyl)-3-hydroxy-5-[4-(isopentyloxy)-3-methoxyphenyl]-1-(5-methyl-3-isoxazolyl)-1,5-dihydro-2H-pyrrol-2-one	4-(2-furoyl)-3-hydroxy-5-[4-(isopentyloxy)-3-methoxyphenyl]-1-(5-methyl-3-isoxazolyl)-1,5-dihydro-2H-pyrrol-2-one;850731-25-8;STK906881;STL047915;AKOS005182961;AKOS005701349;3-(furan-2-carbonyl)-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one;AO-022/43452928;(4E)-4-[furan-2-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione;4-(FURAN-2-CARBONYL)-3-HYDROXY-5-[3-METHOXY-4-(3-METHYLBUTOXY)PHENYL]-1-(5-METHYL-1,2-OXAZOL-3-YL)-2,5-DIHYDRO-1H-PYRROL-2-ONE;4-(furan-2-ylcarbonyl)-3-hydroxy-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)-1,5-dihydro-2H-pyrrol-2-one;Row192701	466.174001	3.3228600000000013	both	mcescaf	pluskal_nencka_mce_5001_B16_id
OLNTVTPDXPETLC-UHFFFAOYSA-N	OLNTVTPDXPETLC	O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1	O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1	1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one	"1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one;439081-02-4;1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one;Ezetimibe-13C6;(3'R)-Ezetimibe;MFCD00937872;(R)-Ezetimibe;(3'R)-SCH 58235;NCGC00095134-01;(3'R,3R,4R)-Ezetimibe;SCHEMBL524530;CHEMBL1455301;BDBM87018;CHEBI:182271;OLNTVTPDXPETLC-UHFFFAOYSA-N;HMS3369G21;HMS3393K16;HMS3655O15;(3S,4R)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one;BCP04124;AKOS015894879;SB19067;NCGC00095134-02;NCGC00095134-03;1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)-azetidin-2-one;CAS_44450418;NSC_44450418;PD055738;SY028053;FT-0601590;FT-0668448;FT-0668449;FT-0668450;EN300-296085;""SCH 58235; SCH-58235; SCH58235"";B0026-261415;B0026-471378;B0026-471382;B0026-471384;B2694-471383;(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one;1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one;1-(4-luorophenyl)-3-[3-(4-luorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one;(3R,4S)-1-(4-Fluorophenyl)-3-[(S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone;1-(4-Fluoro-phenyl)-3-[3-(4-fluoro-phenyl)-3-hydroxy-propyl]-4-(4-hydroxy-phenyl)-azetidin-2-one;1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4 hydroxyphenyl)azetidin-2-one;1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl) azetidin-2-one;1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-azetidin-2-one;1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]4-(4-hydroxyphenyl)azetidin-2-one;Row232470"	409.14895	3.9358600000000026	both	mcescaf	pluskal_nencka_mce_5001_B16_id
BVQBXYQDGODMQG-UHFFFAOYSA-N	BVQBXYQDGODMQG	COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2	COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2	361179-68-2	361179-68-2;2-methoxyethyl 5-[(mesitylsulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylate;2-METHOXYETHYL 2-METHYL-5-(2,4,6-TRIMETHYLBENZENESULFONAMIDO)-1-BENZOFURAN-3-CARBOXYLATE;2-methoxyethyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate;2-methoxyethyl 2-methyl-5-(2,4,6-trimethylphenylsulfonamido)benzofuran-3-carboxylate;HMS1611A02;STK981664;AKOS001630310;EU-0040508;AB00685226-01;AQ-390/42425576;SR-01000454083;SR-01000454083-1;F0808-0183;2-methoxyethyl 2-methyl-5-{[(2,4,6-trimethylphenyl)sulfonyl]amino}-1-benzofuran-3-carboxylate;Row230858	431.140259	3.0798900000000016	both	mcescaf	pluskal_nencka_mce_5001_B17_id
BKPPHNVPJAFZCW-UHFFFAOYSA-N	BKPPHNVPJAFZCW	O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1	O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1	518319-42-1	518319-42-1;4-[[(4-fluorophenyl)sulfonyl](isonicotinoyl)amino]phenyl isonicotinate;[4-[(4-fluorophenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate;4-[N-(4-FLUOROBENZENESULFONYL)PYRIDINE-4-AMIDO]PHENYL PYRIDINE-4-CARBOXYLATE;4-(N-((4-fluorophenyl)sulfonyl)isonicotinamido)phenyl isonicotinate;Oprea1_012623;Oprea1_211115;MLS000686317;CHEMBL1438541;HMS2638I20;HMS3360O09;AKOS001675616;SMR000313160;EU-0015093;AQ-390/41639127;F1269-1516;Row230540	477.07947	2.810150000000001	positive	mcescaf	pluskal_nencka_mce_5001_B17_id
GPNJZIQTRLTTJR-UHFFFAOYSA-N	GPNJZIQTRLTTJR	COc1cc(OC)cc(CC2N(c3ccccc3)CCN2c2ccccc2)c1	COc1cc(OC)cc(CC2N(c3ccccc3)CCN2c2ccccc2)c1	2-(3,5-dimethoxybenzyl)-1,3-diphenylimidazolidine	2-(3,5-dimethoxybenzyl)-1,3-diphenylimidazolidine;2-[(3,5-dimethoxyphenyl)methyl]-1,3-diphenylimidazolidine;Row183744	374.199428	2.8584500000000013	missing	mcescaf	pluskal_nencka_mce_5001_B17_id
FBOUYBDGKBSUES-UHFFFAOYSA-N	FBOUYBDGKBSUES	O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1	O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1	180272-14-4	180272-14-4;(1S,3S)-Solifenacin;1-azabicyclo[2.2.2]oct-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;Solifenacin EP impurity G;1-AZABICYCLO[2.2.2]OCTAN-3-YL 1-PHENYL-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLATE;Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate;2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, 1-azabicyclo[2.2.2]oct-3-yl ester;1-azabicyclo[2.2.2]octan-3-yl 1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate;YM905 (free base);AGN-PC-00BQTH;SCHEMBL1566240;SCHEMBL12046704;DTXSID60432404;DTXSID70861463;EX-A4180;STL484275;SB17427;NCGC00389505-01;FT-0698075;FT-0778252;EN300-717929;L000929;3-quinuclidinyl 1-phenyl-1,2,3,4-tetrahydro-2-isoquinolinecarboxylate;1-azabicyclo[2.2.2]oct-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate;1-Azabicyclo[2.2.2]octan-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate;Row232466	362.199428	3.700770000000003	positive	mcescaf	pluskal_nencka_mce_5001_B17_id
XMWQKZOGHQDJQL-UHFFFAOYSA-N	XMWQKZOGHQDJQL	O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1	O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1	2-[2-(4-fluorophenyl)-2-oxoethyl]-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazol-3(4H)-one	2-[2-(4-fluorophenyl)-2-oxoethyl]-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazol-3(4H)-one;AO-476/43415923;2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-[1,2,4]triazino[3,4-b][1,3]benzothiazol-3-one;Row205014	341.063426	2.19057	positive	mcescaf	pluskal_nencka_mce_5001_B17_id
UPNUIXSCZBYVBB-WNEJPSKBSA-N	UPNUIXSCZBYVBB	CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cc(O)ccc1	CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1	Row232468	Row232468	424.236208	2.47957	both	mcescaf	pluskal_nencka_mce_5001_B17_id
JASZUYSQHOTIGQ-UHFFFAOYSA-N	JASZUYSQHOTIGQ	CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1	CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1	ethyl 1-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxylate	ethyl 1-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxylate;ethyl 1-[(4-chloro-2,5-dimethoxyanilino)carbothioyl]-4-piperidinecarboxylate;STK032946;AKOS002335578;AJ-292/41694392;SR-01000264096;SR-01000264096-1;ethyl 1-{[(4-chloro-2,5-dimethoxyphenyl)amino]carbonothioyl}piperidine-4-carboxylate;Row141306	386.106706	2.02367	both	mcescaf	pluskal_nencka_mce_5001_B17_id
IXCWFTKEGJJAMI-UHFFFAOYSA-N	IXCWFTKEGJJAMI	CCn1c(CNc2cc(Cl)ccc2)nnc1SCC(=O)NC(=O)NC	CCn1c(CNc2cc(Cl)ccc2)nnc1SCC(=O)NC(=O)NC	N-[({5-[(3-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]-N'-methylurea	N-[({5-[(3-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]-N'-methylurea;AO-476/43407166;2-[[5-[(3-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide;Row204659	382.097873	1.56787	both	mcescaf	pluskal_nencka_mce_5001_B17_id
WWJWWCMJUNBMKL-UHFFFAOYSA-N	WWJWWCMJUNBMKL	Cc1c(OCC(=O)NCC(c2ccco2)N2CCCC2)c(C)ccc1	Cc1c(OCC(=O)NCC(c2ccco2)N2CCCC2)c(C)ccc1	2-(2,6-dimethylphenoxy)-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide	2-(2,6-dimethylphenoxy)-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]acetamide;919743-35-4;2-(2,6-dimethylphenoxy)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide;STK518832;AKOS001902746;AKOS016329358;AO-022/43452413;Z32276400;2-(2,6-dimethylphenoxy)-N-[2-(2-furyl)-2-(1-pyrrolidinyl)ethyl]acetamide;Row192426	342.194343	2.6020000000000003	positive	mcescaf	pluskal_nencka_mce_5001_B18_id
YOASGMBKDZGKTN-UHFFFAOYSA-N	YOASGMBKDZGKTN	COC(=O)c1nccnc1NC(=O)c1c(F)ccc(Cl)c1	COC(=O)c1nccnc1NC(=O)c1c(F)ccc(Cl)c1	methyl 3-(5-chloro-2-fluorobenzamido)pyrazine-2-carboxylate	methyl 3-(5-chloro-2-fluorobenzamido)pyrazine-2-carboxylate;1415559-90-8;CS-M1969;AKOS037651580;CS-17099;D77441	309.031647	1.81797	positive	mcescaf	pluskal_nencka_mce_5001_B18_id
AUDYWNUJSQDTLK-UHFFFAOYSA-N	AUDYWNUJSQDTLK	COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1)c(C(O)c1cnccc1)c2	COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1)c(C(O)c1cnccc1)c2	[5-methoxy-1-(phenylsulfonyl)-1H-indol-2-yl](3-pyridinyl)methanol	[5-methoxy-1-(phenylsulfonyl)-1H-indol-2-yl](3-pyridinyl)methanol;DTXSID901174857;AQ-776/42801765;[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-pyridin-3-ylmethanol;5-Methoxy-1-(phenylsulfonyl)-alpha-3-pyridinyl-1H-indole-2-methanol;56995-14-3;Row232198	394.098728	2.2553400000000003	missing	mcescaf	pluskal_nencka_mce_5001_B18_id
KAXRAXSOOYOTKP-UHFFFAOYSA-N	KAXRAXSOOYOTKP	Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1	Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1	AKOS024378664	AKOS024378664;2-(5-methyl-2-propan-2-ylphenoxy)-N'-[2-(2,2,2-trifluoroacetyl)cyclopenten-1-yl]acetohydrazide;2-(2-isopropyl-5-methylphenoxy)-N'-[2-(trifluoroacetyl)-1-cyclopenten-1-yl]acetohydrazide;Row136294	384.166077	3.115590000000002	both	mcescaf	pluskal_nencka_mce_5001_B18_id
KIHQPKVQVJSRNQ-UHFFFAOYSA-N	KIHQPKVQVJSRNQ	Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N	Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N	N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-methylbenzenesulfonamide	N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-methylbenzenesulfonamide;AE-641/00348026;Row106152	363.078996	1.62273	both	mcescaf	pluskal_nencka_mce_5001_B18_id
LRNKNPGMMOFQIR-UHFFFAOYSA-N	LRNKNPGMMOFQIR	CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1cccs1	CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1cccs1	2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]acetamide	2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]acetamide;2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide;AO-476/43362712;SR-01000003700;SR-01000003700-1;Row204366	434.011193	3.0886400000000016	both	mcescaf	pluskal_nencka_mce_5001_B18_id
YZGLCKJRMMQAOO-UHFFFAOYSA-N	YZGLCKJRMMQAOO	Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccccc2Cl)cc1	Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccccc2Cl)cc1	2-(2-chlorophenyl)-2-oxoethyl {[(4-methylphenyl)sulfonyl]amino}acetate	2-(2-chlorophenyl)-2-oxoethyl {[(4-methylphenyl)sulfonyl]amino}acetate;[2-(2-chlorophenyl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate;2-(2-chlorophenyl)-2-oxoethyl 2-{[(4-methylphenyl)sulfonyl]amino}acetate;AKOS003650499;AK-918/41675597;Row146558	381.043771	2.1353899999999992	negative	mcescaf	pluskal_nencka_mce_5001_B18_id
GFFCXCROVPFYDL-UHFFFAOYSA-N	GFFCXCROVPFYDL	O=S(=O)(NNc1nc(Cl)ccc1)c1ccc(Br)cc1	O=S(=O)(NNc1nc(Cl)ccc1)c1ccc(Br)cc1	4-bromo-N'-(6-chloro-2-pyridinyl)benzenesulfonohydrazide	4-bromo-N'-(6-chloro-2-pyridinyl)benzenesulfonohydrazide;AI-204/31709015;4-bromo-N'-(6-chloropyridin-2-yl)benzenesulfonohydrazide;Row138968	360.928737	2.31428	both	mcescaf	pluskal_nencka_mce_5001_B18_id
MDMKHJCATUUBKH-UHFFFAOYSA-N	MDMKHJCATUUBKH	Cc1c(Br)c(C(=O)N2CCN3CCCC3C2)nn1C	Cc1c(Br)c(C(=O)N2CCN3CCCC3C2)nn1C	(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methanone	(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methanone;(4-BROMO-1,5-DIMETHYL-1H-PYRAZOL-3-YL)[HEXAHYDROPYRROLO[1,2-A]PYRAZIN-2(1H)-YL]METHANONE;CHEMBL4528648;STL393793;AKOS003753703;3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone;2-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]octahydropyrrolo[1,2-a]pyrazine;Row163068	326.074223	1.3018	positive	mcescaf	pluskal_nencka_mce_5001_B19_id
WJELIZXHVOKXFN-UHFFFAOYSA-N	WJELIZXHVOKXFN	Cn1c(SCc2c(Cl)cccc2Cl)nnc1C(O)c1ccccc1	Cn1c(SCc2c(Cl)cccc2Cl)nnc1C(O)c1ccccc1	{5-[(2,6-dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}(phenyl)methanol	{5-[(2,6-dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}(phenyl)methanol;AKOS003353779;[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-phenylmethanol;AO-080/41039865;Row195307	379.031288	4.223760000000003	positive	mcescaf	pluskal_nencka_mce_5001_B19_id
AINOADYFTSGHBU-UHFFFAOYSA-N	AINOADYFTSGHBU	CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1	CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1	6-ethyl-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide	6-ethyl-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide;CBKinase1_005491;CBKinase1_017891;STK258126;AKOS003317403;AK-918/42290424;BRD-K28564580-001-01-4;6-ethyl-N-(2-furylmethyl)-2-(3-methoxyphenyl)-4-quinolinecarboxamide;Row147256	386.163043	3.5608200000000023	both	mcescaf	pluskal_nencka_mce_5001_B19_id
LHKLSNTUBPSXOR-HZHRSRAPSA-N	LHKLSNTUBPSXOR	CCOc1c(OCc2ccccc2)ccc(C=NNC(=O)CC2(C)OCCO2)c1	CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1	N'-{(E)-[4-(benzyloxy)-3-ethoxyphenyl]methylidene}-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide	N'-{(E)-[4-(benzyloxy)-3-ethoxyphenyl]methylidene}-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide;STK280890;AKOS000367423;N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide;Row135146	398.184172	2.23326	both	mcescaf	pluskal_nencka_mce_5001_B19_id
ATBXDPPGXZGVTG-UHFFFAOYSA-N	ATBXDPPGXZGVTG	O=C(CN1CCOCC1)N1N=C(c2cc(F)ccc2)CC1c1cccs1	O=C(CN1CCOCC1)N1N=C(c2cc(F)ccc2)CC1c1cccs1	1797339-46-8	1797339-46-8;1-(3-(3-fluorophenyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-morpholinoethanone;1-[3-(3-fluorophenyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(morpholin-4-yl)ethan-1-one;F3371-0793;AKOS024482740;Z1736144740;1-[5-(3-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone;Row81544	373.126026	2.787680000000001	positive	mcescaf	pluskal_nencka_mce_5001_B19_id
KALPNLSEETUKEC-UHFFFAOYSA-N	KALPNLSEETUKEC	CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1	CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1	N'-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)-4-hydroxynonanehydrazide	N'-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)-4-hydroxynonanehydrazide;SR-01000315785;MLS000688339;CHEMBL3213055;HMS2735G13;N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-hydroxynonanehydrazide;STK067839;AKOS000623626;AKOS022080862;SMR000283770;AJ-292/13732009;SR-01000315785-1;SR-01000315785-2;N'-(5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)-4-hydroxynonanohydrazide;Row140279	310.225643	2.6016000000000004	both	mcescaf	pluskal_nencka_mce_5001_B19_id
XTLVIZPEGWVCAK-UHFFFAOYSA-N	XTLVIZPEGWVCAK	Cc1nnc(CN2CCC(Oc3c(Br)cncc3)C2)n1C	Cc1nnc(CN2CCC(Oc3c(Br)cncc3)C2)n1C	3-bromo-4-({1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}oxy)pyridine	3-bromo-4-({1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}oxy)pyridine;2415510-56-2;AKOS040716126;Row58354	351.069472	1.3624899999999998	positive	mcescaf	pluskal_nencka_mce_5001_B19_id
RDKTWPBDMQVPJO-UHFFFAOYSA-N	RDKTWPBDMQVPJO	CC(=O)c1cc(S(=O)(=O)N2CC(N3C(=O)CCC3=O)C2)ccc1	CC(=O)c1cc(S(=O)(=O)N2CC(N3C(=O)CCC3=O)C2)ccc1	1904193-12-9	1904193-12-9;1-(1-((3-acetylphenyl)sulfonyl)azetidin-3-yl)pyrrolidine-2,5-dione;1-[1-(3-acetylbenzenesulfonyl)azetidin-3-yl]pyrrolidine-2,5-dione;CHEMBL4966464;AKOS025341492;F6473-3920;1-[1-(3-acetylphenyl)sulfonylazetidin-3-yl]pyrrolidine-2,5-dione;Row65102	336.077993	0.24838	negative	mcescaf	pluskal_nencka_mce_5001_B19_id
MVWWHABIOCDVBQ-UHFFFAOYSA-N	MVWWHABIOCDVBQ	O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1	O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1	1797874-41-9	1797874-41-9;1-(3-(cyclohexylsulfonyl)azetidin-1-yl)-2-(1H-pyrrol-1-yl)ethanone;1-[3-(cyclohexanesulfonyl)azetidin-1-yl]-2-(1H-pyrrol-1-yl)ethan-1-one;F6442-1298;AKOS024564608;1-(3-cyclohexylsulfonylazetidin-1-yl)-2-pyrrol-1-ylethanone;1-(3-(cyclohexylsulfonyl)azetidin-1-yl)-2-(1H-pyrrol-1-yl)ethan-1-one;Row76209	310.135114	1.4463999999999997	positive	mcescaf	pluskal_nencka_mce_5001_B20_id
WSJSURIJDUBPGO-UHFFFAOYSA-N	WSJSURIJDUBPGO	CCCCC(=O)N1CC(N2CCc3c(ccs3)C2)C1	CCCCC(=O)N1CC(N2CCc3c(ccs3)C2)C1	2034360-46-6	"2034360-46-6;Row60431;1-(3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)azetidin-1-yl)pentan-1-one hydrochloride;1-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}azetidin-1-yl)pentan-1-one hydrochloride;AKOS026689046;F6473-0505;""1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]pentan-1-one;hydrochloride"""	278.145284	2.397780000000001	positive	mcescaf	pluskal_nencka_mce_5001_B20_id
HAHRBZQJJMONMI-UHFFFAOYSA-N	HAHRBZQJJMONMI	CC(C)(C)NC(=O)N1CCC(Oc2nc3ccccc3nc2)C1	CC(C)(C)NC(=O)N1CCC(Oc2nc3ccccc3nc2)C1	N-tert-butyl-3-(quinoxalin-2-yloxy)pyrrolidine-1-carboxamide	N-tert-butyl-3-(quinoxalin-2-yloxy)pyrrolidine-1-carboxamide;2097933-40-7;AKOS032465285;F6476-4429;N-tert-butyl-3-quinoxalin-2-yloxypyrrolidine-1-carboxamide;Row64726	314.174276	1.7001700000000002	positive	mcescaf	pluskal_nencka_mce_5001_B20_id
OQKWHFYGUZQARF-UHFFFAOYSA-N	OQKWHFYGUZQARF	O=C1CCC(=O)N1C1CC2CCC(C1)N2C(=O)NCc1cccs1	O=C1CCC(=O)N1C1CC2CCC(C1)N2C(=O)NCc1cccs1	2061336-25-0	2061336-25-0;(1R,5S)-3-(2,5-dioxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide;3-(2,5-dioxopyrrolidin-1-yl)-N-[(thiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide;AKOS025317150;F6473-7378;3-(2,5-dioxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide;Row63156	347.130363	2.04739	positive	mcescaf	pluskal_nencka_mce_5001_B20_id
BCXARWAGLICOTL-UHFFFAOYSA-N	BCXARWAGLICOTL	CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1	CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1	Row144153	Row144153	341.235479	4.271180000000004	positive	mcescaf	pluskal_nencka_mce_5001_B20_id
FLZAJVKENMIUNS-UHFFFAOYSA-N	FLZAJVKENMIUNS	Cc1ccc(N2C(=O)N(c3cccc(C)c3C)C3CS(=O)(=O)CC32)cc1	Cc1ccc(N2C(=O)N(c3cccc(C)c3C)C3CS(=O)(=O)CC32)cc1	879929-40-5	879929-40-5;1-(2,3-dimethylphenyl)-3-(p-tolyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide;AKOS001900223;AKOS016303727;CCG-146307;3-(2,3-dimethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one;VU0509480-1;VU0509480-2;F3118-0032;Row81677	370.135114	2.2987100000000007	both	mcescaf	pluskal_nencka_mce_5001_B20_id
QYSGVTJBNQYQRI-UHFFFAOYSA-N	QYSGVTJBNQYQRI	Cc1ccc(CNC(=O)CN2CCOC(C(=O)N3CCOCC3)C2)cc1	Cc1ccc(CNC(=O)CN2CCOC(C(=O)N3CCOCC3)C2)cc1	N-[(4-methylphenyl)methyl]-2-[2-(morpholine-4-carbonyl)morpholin-4-yl]acetamide	N-[(4-methylphenyl)methyl]-2-[2-(morpholine-4-carbonyl)morpholin-4-yl]acetamide;2640895-62-9;AKOS040879015;Row79700	361.200156	0.0614000000000014	positive	mcescaf	pluskal_nencka_mce_5001_B20_id
ANNLYINFXDULOD-UHFFFAOYSA-N	ANNLYINFXDULOD	CSc1nc2c(nn1)-c1ccccc1NC(C1CC=C(C)CC1C)O2	CSc1nc2c(nn1)-c1ccccc1NC(C1CC=C(C)CC1C)O2	5492-42-2	5492-42-2;6-(4,6-dimethylcyclohex-3-en-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine;AG-690/36465024;CBMicro_022429;Oprea1_276563;Oprea1_874190;SCHEMBL13856156;DTXSID80385948;CCG-9533;AKOS000356434;AKOS025172565;BIM-0022570.P001;EU-0013123;SR-01000502466;SR-01000502466-1;6-(4,6-dimethyl-3-cyclohexen-1-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl methyl sulfide;6-(4,6-dimethyl-3-cyclohexenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine;Row130428	354.151432	3.0522500000000017	both	mcescaf	pluskal_nencka_mce_5001_B20_id
JBEFQGWATYOTPL-UHFFFAOYSA-N	JBEFQGWATYOTPL	O=c1ccn(-c2cc(F)ccc2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1	O=c1ccn(-c2cc(F)ccc2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1	1116076-91-5	1116076-91-5;1-(3-fluorophenyl)-3-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}-1,4-dihydropyridazin-4-one;1-(3-fluorophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one;N-(2-ethoxybenzyl)-2-(2-oxo-3-phenyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)acetamide;AKOS005051129;F3406-3792;1-(3-fluorophenyl)-3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)pyridazin-4(1H)-one;Row89240	418.068903	3.474630000000002	negative	mcescaf	pluskal_nencka_mce_5001_B21_id
DLRXTPWRTAQTNV-UHFFFAOYSA-N	DLRXTPWRTAQTNV	CCOC(=O)c1c(NC(=O)CN2CCN(c3c(C)cc(C)cc3)CC2)c2c(ccc(OC)c2)[nH]1	CCOC(=O)c1c(NC(=O)CN2CCN(c3c(C)cc(C)cc3)CC2)c2c(ccc(OC)c2)[nH]1	Ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate	Ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate;847244-24-0;ethyl 3-({[4-(2,4-dimethylphenyl)-1-piperazinyl]acetyl}amino)-5-methoxy-1H-indole-2-carboxylate;STL247900;AKOS025284478;AO-022/43453471;ethyl 3-({[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl}amino)-5-methoxy-1H-indole-2-carboxylate;Row192934	464.242356	1.9145600000000005	positive	mcescaf	pluskal_nencka_mce_5001_B21_id
JJZXIVWHLQBBDR-UHFFFAOYSA-N	JJZXIVWHLQBBDR	CCOCCCNC(=O)C1CCC2NCC3C(=O)N(c4cc(C)c(C)cc4)NC3C2C1	CCOCCCNC(=O)C1CCC2NCC3C(=O)N(c4cc(C)c(C)cc4)NC3C2C1	2-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)-3-oxo-2H,3H,5H-pyrazolo[4,3-c]quinoline-8-carboxamide	2-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)-3-oxo-2H,3H,5H-pyrazolo[4,3-c]quinoline-8-carboxamide	428.278741	1.5803100000000023	missing	mcescaf	pluskal_nencka_mce_5001_B21_id
JXLLKDVSVDJHDN-UHFFFAOYSA-N	JXLLKDVSVDJHDN	NC1=NC(c2c(-c3ccccc3)[nH]nc2)n2c(nc3ccccc32)N1	NC1=NC(c2c(-c3ccccc3)[nH]nc2)n2c(nc3ccccc32)N1	4-(3-phenyl-1H-pyrazol-4-yl)-3,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine	4-(3-phenyl-1H-pyrazol-4-yl)-3,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine;STK777439;AKOS001743440;AO-365/43505519;4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine;4-(3-PHENYL-1H-PYRAZOL-4-YL)-3,4-DIHYDRO[1,3,5]TRIAZINO[1,2-A][1,3]BENZIMIDAZOL-2-AMINE;Row202473	329.138893	1.4697399999999998	both	mcescaf	pluskal_nencka_mce_5001_B21_id
PHUURGQFDDGNRU-MAURAIGZSA-N	PHUURGQFDDGNRU	COC(C1CCCN1)C(C)C(=O)NC(C)C(O)c1ccccc1	CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1	SCHEMBL14957488	"SCHEMBL14957488;2019182-02-4;(2R,3R)-N-((1S,2R)-1-hydroxy-1-phenylpropan-2-yl)-3-methoxy-2-methyl-3-((S)-pyrrolidin-2-yl)propanamide (hydrochloride);(2R,3R)-N-((1S,2R)-1-HYDROXY-1-PHENYLPROPAN-2-YL)-3-METHOXY-2-METHYL-3-((S)-PYRROLIDIN-2-YL)PROPANAMIDE (HCL);AMY30756;CS-M2868;AKOS037650676;CS-15166;C13122;(2R,3R)-N-((1S,2R)-1-hydroxy-1-phenylpropan-2-yl)-3-methoxy-2-methyl-3-((S)-pyrrolidin-2-yl)propanamide hydrochloride;(2R,3R)-N-((1S,2R)-1-HYDROXY-1-PHENYLPROPAN-2-YL)-3-METHOXY-2-METHYL-3-((S)-PYRROLIDIN-2-YL)PROPANAMIDE(HCL);""(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide;hydrochloride"""	320.209993	1.57309	positive	mcescaf	pluskal_nencka_mce_5001_B21_id
SORGYXWMVQZLOC-UHFFFAOYSA-N	SORGYXWMVQZLOC	CNC(=O)CSc1nnc(SCC(=O)NC)n1-c1ccccc1	CNC(=O)CSc1nnc(SCC(=O)NC)n1-c1ccccc1	STK665841	STK665841;AKOS005536232;AO-080/43441500;2,2'-[(4-phenyl-4H-1,2,4-triazole-3,5-diyl)disulfanediyl]bis(N-methylacetamide);N-METHYL-2-[(5-{[(METHYLCARBAMOYL)METHYL]SULFANYL}-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETAMIDE;N-methyl-2-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide;N~1~-methyl-2-[(5-{[2-(methylamino)-2-oxoethyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide;Row196374	351.082367	0.5374699999999997	both	mcescaf	pluskal_nencka_mce_5001_B21_id
LUZMCNYMFJYDHZ-UHFFFAOYSA-N	LUZMCNYMFJYDHZ	O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1	O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1	AKOS025321855	AKOS025321855;F6497-7386;N-(furan-2-ylmethyl)-3-(1-(3-(trifluoromethyl)benzoyl)piperidin-4-yl)-1H-pyrazole-5-carboxamide;Row77866	446.156575	3.6977500000000014	both	mcescaf	pluskal_nencka_mce_5001_B21_id
DAOFHSHVGMLUIZ-UHFFFAOYSA-N	DAOFHSHVGMLUIZ	c1c2Sc3c(N4CCCCC4)nncc3Sc2c(N2CCCCC2)nn1	c1c2Sc3c(N4CCCCC4)nncc3Sc2c(N2CCCCC2)nn1	1,6-di(1-piperidinyl)pyridazino[4',5':5,6][1,4]dithiino[2,3-d]pyridazine	1,6-di(1-piperidinyl)pyridazino[4',5':5,6][1,4]dithiino[2,3-d]pyridazine;AP-786/42299940;4,11-di(piperidin-1-yl)-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene;Row220818	386.134737	2.669740000000001	positive	mcescaf	pluskal_nencka_mce_5001_B21_id
YEWXWWBFBMPJQN-UHFFFAOYSA-N	YEWXWWBFBMPJQN	CN(C)Cc1noc2c1cc(NC(=O)Nc1c(F)cccc1F)cc2	CN(C)Cc1noc2c1cc(NC(=O)Nc1c(F)cccc1F)cc2	2380042-94-2	2380042-94-2;1-(2,6-difluorophenyl)-3-{3-[(dimethylamino)methyl]-1,2-benzoxazol-5-yl}urea;1-(2,6-Difluorophenyl)-3-[3-[(dimethylamino)methyl]-1,2-benzoxazol-5-yl]urea;AKOS040698589;Row82830	346.124132	2.5672500000000014	both	mcescaf	pluskal_nencka_mce_5001_B22_id
KJWDRIRRFVINAD-UHFFFAOYSA-N	KJWDRIRRFVINAD	CN1CCN(C(=O)C2CCN(C(=O)c3cc4c(cco4)n3Cc3ccc(Cl)cc3)CC2)CC1	CN1CCN(C(=O)C2CCN(C(=O)c3cc4c(cco4)n3Cc3ccc(Cl)cc3)CC2)CC1	1-(1-{4-[(4-CHLOROPHENYL)METHYL]-4H-FURO[3,2-B]PYRROLE-5-CARBONYL}PIPERIDINE-4-CARBONYL)-4-METHYLPIPERAZINE	1-(1-{4-[(4-CHLOROPHENYL)METHYL]-4H-FURO[3,2-B]PYRROLE-5-CARBONYL}PIPERIDINE-4-CARBONYL)-4-METHYLPIPERAZINE;AKOS021820462	468.192818	3.024360000000001	positive	mcescaf	pluskal_nencka_mce_5001_B22_id
BDWHBWRFPAGKPA-UHFFFAOYSA-N	BDWHBWRFPAGKPA	CNc1nc(-c2ccccc2)c(-c2ncc(C)c(OC)c2C)s1	CNc1nc(-c2ccccc2)c(-c2ncc(C)c(OC)c2C)s1	N-[5-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-yl]-N-methylamine	N-[5-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-yl]-N-methylamine;AR-434/43295159;CHEMBL4891919;5-(4-methoxy-3,5-dimethylpyridin-2-yl)-N-methyl-4-phenyl-1,3-thiazol-2-amine;Row233056	325.124883	2.826760000000001	positive	mcescaf	pluskal_nencka_mce_5001_B22_id
YOQYZTXXADEVBO-WSDLNYQXSA-N	YOQYZTXXADEVBO	CCC(C)(C)C1CCc2c(C1)c(C(=O)NN=Cc1ccc(F)cc1)n[nH]2	CCC(C)(C)C1CCc2c(C1)c(C(=O)N/N=C/c1ccc(F)cc1)n[nH]2	STK574388	STK574388;AKOS005498853;AKOS030519385;N'-[(E)-(4-fluorophenyl)methylidene]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carbohydrazide;Row111595	356.20124	3.634960000000001	negative	mcescaf	pluskal_nencka_mce_5001_B22_id
NQVJOTWBCYCKFO-UHFFFAOYSA-N	NQVJOTWBCYCKFO	COC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)cc1	COC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)cc1	methyl 4-(4-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	methyl 4-(4-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;CHEMBL2282112;293763-14-1;methyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;methyl 4-(4-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;Oprea1_362686;Oprea1_531130;BDBM50183015;CCG-15616;STK364098;STL036664;AKOS000524953;AKOS005647297;AKOS016378577;EU-0068482;AF-399/14202040;EN300-18174776;SR-01000403128;SR-01000403128-1;Z47751583;methyl 6-(4-bromophenyl)-2-hydroxy-4-methyl-1,6-dihydropyrimidine-5-carboxylate;Row110304	324.010954	2.19529	positive	mcescaf	pluskal_nencka_mce_5001_B22_id
HWZBNRRJNYXLRX-UHFFFAOYSA-N	HWZBNRRJNYXLRX	CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1	CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1	7-[2-(benzyloxy)phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxamide	7-[2-(benzyloxy)phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxamide;AKOS002248053;AKOS016314626;AP-906/42127029;5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide;Row223550	452.196074	3.10036	both	mcescaf	pluskal_nencka_mce_5001_B22_id
FAAAZDJDCJDIKJ-UHFFFAOYSA-N	FAAAZDJDCJDIKJ	CCCOc1c(OC)cc(C(=O)NCC2OCCc3ccccc32)cc1	CCCOc1c(OC)cc(C(=O)NCC2OCCc3ccccc32)cc1	N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide	N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide;N-Isochroman-1-ylmethyl-3-methoxy-4-propoxy-benzamide;Oprea1_270816;Oprea1_714281;MLS000724022;CHEMBL1733364;DTXSID301323478;HMS2637I03;HMS3359J12;STK856605;AKOS001651237;AKOS022091401;441744-47-4;SMR000305617;SR-01000479016;SR-01000479016-1;Row140297	355.178358	2.4388500000000004	positive	mcescaf	pluskal_nencka_mce_5001_B22_id
FEWPBARTFBMDQK-UHFFFAOYSA-N	FEWPBARTFBMDQK	CC(NC(=O)CSc1nnc(-c2cc3c(ccc(Br)c3)o2)n1C)c1ccccc1	CC(NC(=O)CSc1nnc(-c2cc3c(ccc(Br)c3)o2)n1C)c1ccccc1	2-{[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1-phenylethyl)acetamide	2-{[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1-phenylethyl)acetamide;STK139620;AKOS003669037;AKOS022084184;2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide;AR-196/42727756;Row232400	470.041209	3.9891400000000026	both	mcescaf	pluskal_nencka_mce_5001_B22_id
QZUVEULLYDEYFI-UHFFFAOYSA-N	QZUVEULLYDEYFI	CCCCCNc1c2C(=O)CC(C)(C)Cc2nc2ccccc12	CCCCCNc1c2C(=O)CC(C)(C)Cc2nc2ccccc12	3,3-dimethyl-9-(pentylamino)-3,4-dihydro-1(2H)-acridinone	3,3-dimethyl-9-(pentylamino)-3,4-dihydro-1(2H)-acridinone;CBDivE_011432;3,3-dimethyl-9-(pentylamino)-2,4-dihydroacridin-1-one;STK053516;AKOS000663753;NCGC00329740-01;AB01324050-02;3,3-dimethyl-9-(pentylamino)-3,4-dihydroacridin-1(2H)-one;146352-05-8;Row129789	310.204513	4.073550000000003	positive	mcescaf	pluskal_nencka_mce_5001_C3_id
OFOWHYVEDKCEED-UHFFFAOYSA-N	OFOWHYVEDKCEED	Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1	Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1	2034394-61-9	2034394-61-9;(3-((5-chloropyrimidin-2-yl)oxy)pyrrolidin-1-yl)(4-methylthiophen-2-yl)methanone;5-chloro-2-{[1-(4-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxy}pyrimidine;[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone;AKOS026690933;F6478-6025;Row61423	323.049525	2.22159	positive	mcescaf	pluskal_nencka_mce_5001_C3_id
MUARERDHVRGEPX-UHFFFAOYSA-N	MUARERDHVRGEPX	COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1	COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1	N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)-3-[(trifluoroacetyl)amino]propanamide	N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)-3-[(trifluoroacetyl)amino]propanamide;AK-968/15360930;STL181327;AKOS003794173;N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide;N~1~-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)-3-(4-METHOXYPHENYL)-3-[(2,2,2-TRIFLUOROACETYL)AMINO]PROPANAMIDE;Row154742	476.16714	2.9988600000000005	both	mcescaf	pluskal_nencka_mce_5001_C3_id
YYPWLUQREAQAGG-UHFFFAOYSA-N	YYPWLUQREAQAGG	CS(=O)(=O)NCCn1nc(-c2nccnc2)cc1C1CC1	CS(=O)(=O)NCCn1nc(-c2nccnc2)cc1C1CC1	2034416-36-7	2034416-36-7;N-(2-(5-cyclopropyl-3-(pyrazin-2-yl)-1H-pyrazol-1-yl)ethyl)methanesulfonamide;N-{2-[5-cyclopropyl-3-(pyrazin-2-yl)-1H-pyrazol-1-yl]ethyl}methanesulfonamide;CHEMBL4927542;AKOS026695005;F6525-1878;N-[2-(5-cyclopropyl-3-pyrazin-2-ylpyrazol-1-yl)ethyl]methanesulfonamide;Row63832	307.110296	0.3319700000000001	both	mcescaf	pluskal_nencka_mce_5001_C3_id
CENBTWLOCOPWCJ-UHFFFAOYSA-N	CENBTWLOCOPWCJ	Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1	Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1	3-[3-(1H-imidazol-1-yl)propyl]-2-(4-methylphenyl)-4(3H)-quinazolinone	3-[3-(1H-imidazol-1-yl)propyl]-2-(4-methylphenyl)-4(3H)-quinazolinone;3-[3-(1H-imidazol-1-yl)propyl]-2-(4-methylphenyl)quinazolin-4(3H)-one;MLS000061343;CBMicro_043494;CBKinase1_000828;CBKinase1_013228;Oprea1_606775;Oprea1_757802;CHEMBL1412048;HMS2338A20;3-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)quinazolin-4-one;STK081488;AKOS000660950;SMR000070600;BIM-0043350.P001;AE-848/37390018;SR-01000434470;SR-01000434470-1;BRD-K32333884-001-01-1;Row109520	344.163711	3.6954600000000015	positive	mcescaf	pluskal_nencka_mce_5001_C3_id
PHULWCYZWPXGIH-UHFFFAOYSA-N	PHULWCYZWPXGIH	COc1ccc(-c2cc(N3CCC(C(=O)Nc4c(C#N)ccc(Cl)c4)CC3)ncn2)cc1	COc1ccc(-c2cc(N3CCC(C(=O)Nc4c(C#N)ccc(Cl)c4)CC3)ncn2)cc1	N-(5-chloro-2-cyanophenyl)-1-(6-(4-methoxyphenyl)pyrimidin-4-yl)piperidine-4-carboxamide	N-(5-chloro-2-cyanophenyl)-1-(6-(4-methoxyphenyl)pyrimidin-4-yl)piperidine-4-carboxamide;1396846-51-7;N-(5-chloro-2-cyanophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide;AKOS024534418;VU0534069-1;F6174-1247;Row88480	447.146203	2.8740200000000016	both	mcescaf	pluskal_nencka_mce_5001_C3_id
MUQXDMDGJZZFKR-UHFFFAOYSA-N	MUQXDMDGJZZFKR	Cc1ccc(N2CCC(NS(=O)(=O)c3cccc(F)c3)C2=O)cc1	Cc1ccc(N2CCC(NS(=O)(=O)c3cccc(F)c3)C2=O)cc1	3-FLUORO-N-[1-(4-METHYLPHENYL)-2-OXOPYRROLIDIN-3-YL]BENZENE-1-SULFONAMIDE	3-FLUORO-N-[1-(4-METHYLPHENYL)-2-OXOPYRROLIDIN-3-YL]BENZENE-1-SULFONAMIDE;AKOS021929349	348.094392	1.6745900000000002	both	mcescaf	pluskal_nencka_mce_5001_C3_id
ZFOHOJHWEHUKSR-UHFFFAOYSA-N	ZFOHOJHWEHUKSR	COc1ccccc1C(=O)N1CCn2c1cc1ccccc1c2=O	COc1ccccc1C(=O)N1CCn2c1cc1ccccc1c2=O	1-(2-methoxybenzoyl)-2,3-dihydroimidazo[1,2-b]isoquinolin-5(1H)-one	1-(2-methoxybenzoyl)-2,3-dihydroimidazo[1,2-b]isoquinolin-5(1H)-one;STL193521;AKOS025268969;AO-365/43473588;1-[(2-methoxyphenyl)carbonyl]-2,3-dihydroimidazo[1,2-b]isoquinolin-5(1H)-one;Row201874	320.116092	2.2442400000000005	positive	mcescaf	pluskal_nencka_mce_5001_C3_id
CBPRSFYKVZRSLN-UHFFFAOYSA-N	CBPRSFYKVZRSLN	CCOC(=O)c1c(C)nc2sc3c([nH]nnc3=O)c2c1-c1ccc(Cl)cc1	CCOC(=O)c1c(C)nc2sc3c([nH]nnc3=O)c2c1-c1ccc(Cl)cc1	Row207339	Row207339	400.039689	3.2869300000000017	both	mcescaf	pluskal_nencka_mce_5001_C4_id
HGLPGWWZVZLOEN-UHFFFAOYSA-N	HGLPGWWZVZLOEN	CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1cc(Cl)c(Cl)cc1	CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1cc(Cl)c(Cl)cc1	899943-93-2	899943-93-2;ethyl 4-(2-((3,4-dichlorophenyl)amino)-2-oxoethoxy)-6-oxo-1-(o-tolyl)-1,6-dihydropyridazine-3-carboxylate;ethyl 4-{[(3,4-dichlorophenyl)carbamoyl]methoxy}-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate;AKOS024671470;F2699-0578;ethyl 4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate;Row101603	475.070176	3.799360000000002	both	mcescaf	pluskal_nencka_mce_5001_C4_id
CIWYHAXKBYBXHV-UHFFFAOYSA-N	CIWYHAXKBYBXHV	CCOc1cccc(CNC(=O)c2nc3nn(C)cc3c(N3CCSCC3)n2)c1	CCOc1cccc(CNC(=O)c2nc3nn(C)cc3c(N3CCSCC3)n2)c1	N-[(3-ETHOXYPHENYL)METHYL]-2-METHYL-4-(THIOMORPHOLIN-4-YL)-2H-PYRAZOLO[3,4-D]PYRIMIDINE-6-CARBOXAMIDE	N-[(3-ETHOXYPHENYL)METHYL]-2-METHYL-4-(THIOMORPHOLIN-4-YL)-2H-PYRAZOLO[3,4-D]PYRIMIDINE-6-CARBOXAMIDE;AKOS021868726	412.168145	0.8643399999999999	both	mcescaf	pluskal_nencka_mce_5001_C4_id
CGLRLRYZTZRUSN-UHFFFAOYSA-N	CGLRLRYZTZRUSN	Cc1c(Br)ccc(N2CCN(CC3CC3)CC2)n1	Cc1c(Br)ccc(N2CCN(CC3CC3)CC2)n1	1-(5-Bromo-6-methylpyridin-2-yl)-4-(cyclopropylmethyl)piperazine	1-(5-Bromo-6-methylpyridin-2-yl)-4-(cyclopropylmethyl)piperazine;1911398-16-7;MFCD32694181;BS-46193;SY279087;CS-0113291;E75234;1-(5-Bromo-6-methyl-2-pyridyl)-4-(cyclopropylmethyl)piperazine	309.08406	2.2492	positive	mcescaf	pluskal_nencka_mce_5001_C4_id
HOOWXTBPUVABTI-UHFFFAOYSA-N	HOOWXTBPUVABTI	CN(CCC#N)C(=O)CCn1cnc2c(cnn2C(C)(C)C)c1=O	CN(CCC#N)C(=O)CCn1cnc2c(cnn2C(C)(C)C)c1=O	952970-07-9	952970-07-9;3-{1-tert-butyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}-N-(2-cyanoethyl)-N-methylpropanamide;AKOS024488361;VU0628473-1;SR-01000919795;SR-01000919795-1;F5009-0230;3-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)-N-(2-cyanoethyl)-N-methylpropanamide;Row66667	330.180424	1.5816499999999996	positive	mcescaf	pluskal_nencka_mce_5001_C4_id
ZQEBQGAAWMOMAI-SSDOTTSWSA-N	ZQEBQGAAWMOMAI	CC(C)(C)OC(=O)N1CCCC1C(=O)O	CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O	N-Boc-D-proline	N-Boc-D-proline;Boc-D-proline;37784-17-1;Boc-D-Pro-OH;(R)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid;N-(tert-Butoxycarbonyl)-D-proline;(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid;MFCD00063226;BocDProOH;1-(tert-butoxycarbonyl)-D-proline;Boc-DPro-OH;(r)-n-boc-proline;n-boc-(r)-proline;N-Boc-D-Pro;(TERT-BUTOXYCARBONYL)-D-PROLINE;(2R)-N-BOC-proline;N-T-BOC-D-PROLINE;N-Boc-D-proline, 99%;Boc-3,4-dihydro-D-proline;SCHEMBL85536;tert-butoxycarbonyl-D-proline;N-ALPHA-T-BOC-D-PROLINE;1-(t-Butyloxycarbonyl)-D-proline;CS-D0669;AKOS005258730;AC-2241;AC-2242;DS-1096;(R) -N-Boc-2-pyrrolidinecarboxylic acid;HY-40115;N-.alpha.-(tert-Butoxycarbonyl)-L-Proline;N-ALPHA-T-BUTYLOXYCARBONYL-D-PROLINE;AM20100010;B2977;EN300-67292;L-Proline, N-[(1,1-dimethylethoxy)carbonyl]-;M03316;J-300221;Q-101836;(r)-1-(t-butoxycarbonyl)-2-pyrrolidinecarboxylic acid;(R)-1-(t-butoxycarbonyl)pyrrolidine-2-carboxylic acid;(R)pyrrolidine-1,2-dicarboxylic acid tert butyl ester;(2R)-1-tert-butoxycarbonylpyrrolidine-2-carboxylic acid;(2R)-Pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester;(R)-1-(tert-butoxy-carbonyl)pyrrolidine-2-carboxylic acid;(R)-Pyrrolidine-1,2-dicarboxylic acid-1-tert-butyl ester;1,1-dimethylethyl (R)-2-carboxypyrrolidine-1-carboxylate;(R)-1-(tert-Butyloxycarbonyl)pyrrolidin-2-yl-carboxylic acid;(R)-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER;2673270-35-2;(S)-ethyl 2-amino-4-fluoro-4-methylpentanoate (R)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylate;CS-M3128;AKOS037651700;CS-17228;F53341;Ethyl (S)-2-amino-4-fluoro-4-methylpentanoate (tert-butoxycarbonyl)-D-prolinate	215.115758	1.4705	negative	mcescaf	pluskal_nencka_mce_5001_C4_id
CDXFLUPSGWSRKI-UHFFFAOYSA-N	CDXFLUPSGWSRKI	CC(C)C(=O)NCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1	CC(C)C(=O)NCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1	1330278-77-7	"1330278-77-7;Row76412;N-(2-((4-phenethylpiperazin-1-yl)sulfonyl)ethyl)isobutyramide hydrochloride;2-methyl-N-(2-{[4-(2-phenylethyl)piperazin-1-yl]sulfonyl}ethyl)propanamide hydrochloride;AKOS026684751;VU0628223-1;SR-01000919778;SR-01000919778-1;F5005-0114;""2-methyl-N-[2-[4-(2-phenylethyl)piperazin-1-yl]sulfonylethyl]propanamide;hydrochloride"""	367.192963	0.8939900000000018	both	mcescaf	pluskal_nencka_mce_5001_C4_id
BSLZBNMLYJXBRA-UHFFFAOYSA-N	BSLZBNMLYJXBRA	O=S(=O)(NCc1cc(I)ccc1)N1CCOCC1	O=S(=O)(NCc1cc(I)ccc1)N1CCOCC1	N-[(3-iodophenyl)methyl]morpholine-4-sulfonamide	N-[(3-iodophenyl)methyl]morpholine-4-sulfonamide;890593-38-1;N-(3-iodobenzyl)-4-morpholinesulfonamide;N-(3-iodobenzyl)morpholine-4-sulfonamide;AKOS002245190;VU0508652-1;AP-124/43383119;F3083-0393;Row210433	381.984811	0.90309	negative	mcescaf	pluskal_nencka_mce_5001_C4_id
VFLAWLJOLIBYKR-UHFFFAOYSA-N	VFLAWLJOLIBYKR	COc1nn2cc(-c3cc(NC(=O)c4cccs4)c(Cl)cc3)nc2cc1	COc1nn2cc(-c3cc(NC(=O)c4cccs4)c(Cl)cc3)nc2cc1	946323-36-0	946323-36-0;N-(2-chloro-5-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)phenyl)thiophene-2-carboxamide;N-(2-chloro-5-{6-methoxyimidazo[1,2-b]pyridazin-2-yl}phenyl)thiophene-2-carboxamide;N-[2-chloro-5-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)phenyl]thiophene-2-carboxamide;AKOS024489227;VU0629013-1;F5014-0424;Row84313	384.044774	2.880140000000001	both	mcescaf	pluskal_nencka_mce_5001_C5_id
YYWVTBYSLLUBIH-UHFFFAOYSA-N	YYWVTBYSLLUBIH	CCOC(=O)C1=C(C)N(C)C2=C(C(=O)c3ccccc23)C1c1ccccc1	CCOC(=O)C1=C(C)N(C)C2=C(C(=O)c3ccccc23)C1c1ccccc1	ethyl 1,2-dimethyl-5-oxo-4-phenyl-4H-indeno[1,2-b]pyridine-3-carboxylate	ethyl 1,2-dimethyl-5-oxo-4-phenyl-4H-indeno[1,2-b]pyridine-3-carboxylate;ethyl 1,2-dimethyl-5-oxo-4-phenyl-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate;Row142716	359.152144	3.996170000000003	missing	mcescaf	pluskal_nencka_mce_5001_C5_id
PNIGQLHRNLKUER-UHFFFAOYSA-N	PNIGQLHRNLKUER	CC(C)(C)c1ccccc1OCCCCCN1CCNCC1	CC(C)(C)c1ccccc1OCCCCCN1CCNCC1	1-[5-(2-tert-butylphenoxy)pentyl]piperazine	1-[5-(2-tert-butylphenoxy)pentyl]piperazine;2-tert-butylphenyl 5-(1-piperazinyl)pentyl ether;Row140304	304.251464	2.921280000000001	positive	mcescaf	pluskal_nencka_mce_5001_C5_id
LGYWQQPZEVMZSM-UHFFFAOYSA-N	LGYWQQPZEVMZSM	O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)c1ccc(Br)cc1	O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)c1ccc(Br)cc1	4-bromo-N-(3-(4-chlorophenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene)benzamide	4-bromo-N-(3-(4-chlorophenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene)benzamide;620590-02-5;4-bromo-N-[3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide;AKOS001186549;AKOS016087862;AKOS033160603;AP-845/42215633;Z119992582;Row221129	483.931774	3.5823800000000023	both	mcescaf	pluskal_nencka_mce_5001_C5_id
DMOMJYIGBWPQTM-UHFFFAOYSA-N	DMOMJYIGBWPQTM	O=C(Nc1cnc(N2CCCCCC2)nc1)c1c(F)ccc(F)c1	O=C(Nc1cnc(N2CCCCCC2)nc1)c1c(F)ccc(F)c1	N-[2-(AZEPAN-1-YL)PYRIMIDIN-5-YL]-2,5-DIFLUOROBENZAMIDE	N-[2-(AZEPAN-1-YL)PYRIMIDIN-5-YL]-2,5-DIFLUOROBENZAMIDE;AKOS021955306	332.144868	2.5715700000000004	both	mcescaf	pluskal_nencka_mce_5001_C5_id
IAKXQSXIROMSCB-UHFFFAOYSA-N	IAKXQSXIROMSCB	CN(C)C(CNC(=O)NCc1cccs1)c1cscc1	CN(C)C(CNC(=O)NCc1cccs1)c1cscc1	1172565-45-5	1172565-45-5;1-(2-(dimethylamino)-2-(thiophen-3-yl)ethyl)-3-(thiophen-2-ylmethyl)urea;1-[2-(dimethylamino)-2-(thiophen-3-yl)ethyl]-3-[(thiophen-2-yl)methyl]urea;1-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(thiophen-2-ylmethyl)urea;AKOS024646209;F2392-1640;Row84452	309.096954	2.802280000000001	both	mcescaf	pluskal_nencka_mce_5001_C5_id
MWFOTKOYKZDOTO-UHFFFAOYSA-N	MWFOTKOYKZDOTO	Cc1nnc(OCC2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)C2)cc1	Cc1nnc(OCC2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)C2)cc1	2548993-37-7	2548993-37-7;6-methyl-3-[2-(3-{[(6-methylpyridazin-3-yl)oxy]methyl}pyrrolidin-1-yl)-2-oxoethyl]-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one;AKOS039071085;Row63402	401.152161	1.8345899999999995	positive	mcescaf	pluskal_nencka_mce_5001_C5_id
UFOHMOHQWLTNBP-UHFFFAOYSA-N	UFOHMOHQWLTNBP	COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC	COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC	1341008-81-8	1341008-81-8;3-(2,3-dimethoxyphenyl)-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole;2-methoxy-3-{5-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl methyl ether;3-(2,3-DIMETHOXYPHENYL)-5-[(2-METHYLIMIDAZOL-1-YL)METHYL]-1,2,4-OXADIAZOLE;3-(2,3-Dimethoxyphenyl)-5-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,4-oxadiazole;AKOS021878875	300.12224	0.8927599999999998	positive	mcescaf	pluskal_nencka_mce_5001_C5_id
WEAAFGBROZHQJB-UHFFFAOYSA-N	WEAAFGBROZHQJB	N#Cc1nc(N2CCC(Oc3ncc(-c4ccncc4)cn3)CC2)ccc1	N#Cc1nc(N2CCC(Oc3ncc(-c4ccncc4)cn3)CC2)ccc1	6-(4-{[5-(pyridin-4-yl)pyrimidin-2-yl]oxy}piperidin-1-yl)pyridine-2-carbonitrile	6-(4-{[5-(pyridin-4-yl)pyrimidin-2-yl]oxy}piperidin-1-yl)pyridine-2-carbonitrile;2549026-89-1;AKOS040726569;F6761-2449;Row99534	358.154209	1.57533	positive	mcescaf	pluskal_nencka_mce_5001_C6_id
NNHZFQYIUXANEA-UHFFFAOYSA-N	NNHZFQYIUXANEA	O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1	O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1	2-(4-chlorophenyl)-N-[(5-cyclopropylpyridin-3-yl)methyl]acetamide	2-(4-chlorophenyl)-N-[(5-cyclopropylpyridin-3-yl)methyl]acetamide;2034311-94-7;2-(4-chlorophenyl)-N-((5-cyclopropylpyridin-3-yl)methyl)acetamide;AKOS032469607;F6573-4695;Row63374	300.102941	3.307170000000002	both	mcescaf	pluskal_nencka_mce_5001_C6_id
PAKHFIFZHDTAHV-UHFFFAOYSA-N	PAKHFIFZHDTAHV	COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1	COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1	2-[(1-{bicyclo[2.2.1]hept-5-ene-2-carbonyl}piperidin-4-yl)oxy]-5-methoxypyrimidine	2-[(1-{bicyclo[2.2.1]hept-5-ene-2-carbonyl}piperidin-4-yl)oxy]-5-methoxypyrimidine;2548986-94-1;AKOS040726744;F6761-2944;Row96286	329.173942	1.1423799999999993	positive	mcescaf	pluskal_nencka_mce_5001_C6_id
ONQKXJPLDSZTQH-UHFFFAOYSA-N	ONQKXJPLDSZTQH	O=C(NCC1(OCCO)CCSCC1)C1CCOCC1	O=C(NCC1(OCCO)CCSCC1)C1CCOCC1	N-((4-(2-hydroxyethoxy)tetrahydro-2H-thiopyran-4-yl)methyl)tetrahydro-2H-pyran-4-carboxamide	N-((4-(2-hydroxyethoxy)tetrahydro-2H-thiopyran-4-yl)methyl)tetrahydro-2H-pyran-4-carboxamide;2176124-78-8;N-{[4-(2-hydroxyethoxy)thian-4-yl]methyl}oxane-4-carboxamide;N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxane-4-carboxamide;AKOS040704880;F6571-2906;Row58585	303.150429	0.8038999999999994	both	mcescaf	pluskal_nencka_mce_5001_C6_id
ZPMNBAUTKCIDQP-UHFFFAOYSA-N	ZPMNBAUTKCIDQP	O=C(COc1cc(F)c(F)cc1)Nc1cnc(-c2cnccc2)nc1	O=C(COc1cc(F)c(F)cc1)Nc1cnc(-c2cnccc2)nc1	2-(3,4-DIFLUOROPHENOXY)-N-[2-(PYRIDIN-3-YL)PYRIMIDIN-5-YL]ACETAMIDE	2-(3,4-DIFLUOROPHENOXY)-N-[2-(PYRIDIN-3-YL)PYRIMIDIN-5-YL]ACETAMIDE;AKOS024444298	342.092832	1.6112599999999997	both	mcescaf	pluskal_nencka_mce_5001_C6_id
AGWRSFSQBQIRBR-UHFFFAOYSA-N	AGWRSFSQBQIRBR	O=C1CN(S(=O)(=O)c2ccc(Br)cc2)CCN1c1ccccn1	O=C1CN(S(=O)(=O)c2ccc(Br)cc2)CCN1c1ccccn1	2318928-66-2	2318928-66-2;4-(4-bromobenzenesulfonyl)-1-(pyridin-2-yl)piperazin-2-one;4-((4-bromophenyl)sulfonyl)-1-(pyridin-2-yl)piperazin-2-one;AKOS035725893;F6573-7185;4-(4-bromophenyl)sulfonyl-1-pyridin-2-ylpiperazin-2-one;Row67986	394.993924	1.39298	positive	mcescaf	pluskal_nencka_mce_5001_C6_id
YEAHVTPBUJUWOW-UHFFFAOYSA-N	YEAHVTPBUJUWOW	CN(Cc1nc(-c2cnc(N3CCSCC3)cc2)no1)C1CCCCC1	CN(Cc1nc(-c2cnc(N3CCSCC3)cc2)no1)C1CCCCC1	AKOS021814135	AKOS021814135;N-methyl-N-{[3-(6-thiomorpholin-4-ylpyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclohexanamine;N-methyl-N-({3-[6-(thiomorpholin-4-yl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}methyl)cyclohexanamine	373.193631	2.63396	positive	mcescaf	pluskal_nencka_mce_5001_C6_id
XBMGPCKKUWCEHX-UHFFFAOYSA-N	XBMGPCKKUWCEHX	Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1	Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1	3-[9-(3,4-dimethylphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]-N-[(5-methyl-2-furyl)methyl]propanamide	3-[9-(3,4-dimethylphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]-N-[(5-methyl-2-furyl)methyl]propanamide;AKOS004979061;3-[9-(3,4-dimethylphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]-N~1~-[(5-methyl-2-furyl)methyl]propanamide	428.196074	2.7292700000000005	both	mcescaf	pluskal_nencka_mce_5001_C6_id
FVTCLCAOCLIKHK-UHFFFAOYSA-N	FVTCLCAOCLIKHK	CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1	CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1	N-({2-ETHYL-6-PHENYLIMIDAZO[2,1-B][1,3,4]THIADIAZOL-5-YL}METHYL)-4-(TRIFLUOROMETHYL)BENZAMIDE	N-({2-ETHYL-6-PHENYLIMIDAZO[2,1-B][1,3,4]THIADIAZOL-5-YL}METHYL)-4-(TRIFLUOROMETHYL)BENZAMIDE;AKOS021799639	430.107517	4.155930000000003	both	mcescaf	pluskal_nencka_mce_5001_C7_id
CPEASMDLDZFONU-UHFFFAOYSA-N	CPEASMDLDZFONU	CCCCCOc1ccc(CSc2n[nH]c(CC)n2)cc1	CCCCCOc1ccc(CSc2n[nH]c(CC)n2)cc1	5-ethyl-3-[(4-pentoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole	5-ethyl-3-[(4-pentoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;4-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl pentyl ether;387361-49-1;STK541636;AKOS005471450;CCG-277720;AJ-292/12785076;3-ethyl-5-{[4-(pentyloxy)benzyl]sulfanyl}-4H-1,2,4-triazole;Row140099	305.156183	3.548560000000002	both	mcescaf	pluskal_nencka_mce_5001_C7_id
YUCVCUQIMLFPAH-UHFFFAOYSA-N	YUCVCUQIMLFPAH	CCn1nc(CNC(=O)c2cc(C)cc(C)c2)c2ccccc21	CCn1nc(CNC(=O)c2cc(C)cc(C)c2)c2ccccc21	N-[(1-ethyl-1H-indazol-3-yl)methyl]-3,5-dimethylbenzamide	N-[(1-ethyl-1H-indazol-3-yl)methyl]-3,5-dimethylbenzamide;AKOS021801442	307.168462	2.9557800000000016	positive	mcescaf	pluskal_nencka_mce_5001_C7_id
IPQWWDSWZIVFBX-UHFFFAOYSA-N	IPQWWDSWZIVFBX	O=C(C1CC2CCC1C2)N1CCN(C(=O)C2CC3CCC2C3)CC1	O=C(C1CC2CCC1C2)N1CCN(C(=O)C2CC3CCC2C3)CC1	piperazine-1,4-diylbis(bicyclo[2.2.1]hept-2-ylmethanone)	piperazine-1,4-diylbis(bicyclo[2.2.1]hept-2-ylmethanone);Oprea1_196800;1,4-bis(bicyclo[2.2.1]hept-2-ylcarbonyl)piperazine;STK418332;AKOS003290018;AKOS022167510;[4-(bicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-(2-bicyclo[2.2.1]heptanyl)methanone;BICYCLO[2.2.1]HEPT-2-YL[4-(BICYCLO[2.2.1]HEPT-2-YLCARBONYL)PIPERAZINO]METHANONE;Row152571	330.230728	2.5296000000000003	positive	mcescaf	pluskal_nencka_mce_5001_C7_id
GSMBWWARFWBSNN-UHFFFAOYSA-N	GSMBWWARFWBSNN	Cc1c(NC(=O)CCc2ccccc2)cc(-c2ccn[nH]2)s1	Cc1c(NC(=O)CCc2ccccc2)cc(-c2ccn[nH]2)s1	N-[2-METHYL-5-(1H-PYRAZOL-5-YL)THIOPHEN-3-YL]-3-PHENYLPROPANAMIDE	N-[2-METHYL-5-(1H-PYRAZOL-5-YL)THIOPHEN-3-YL]-3-PHENYLPROPANAMIDE;AKOS021877277	311.109233	3.147870000000001	both	mcescaf	pluskal_nencka_mce_5001_C7_id
SGXKCYNEDXTGSO-UHFFFAOYSA-N	SGXKCYNEDXTGSO	CCOc1cccc(-c2nc3c(Cc4cccc(C)c4O3)c(=O)[nH]2)c1O	CCOc1cccc(-c2nc3c(Cc4cccc(C)c4O3)c(=O)[nH]2)c1O	902855-64-5	902855-64-5;2-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3H-chromeno[2,3-d]pyrimidin-4(5H)-one;AKOS001886820;F3411-0201;2-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one;Row78447	350.126657	2.05222	negative	mcescaf	pluskal_nencka_mce_5001_C7_id
KEJDLANXOKAVLW-UHFFFAOYSA-N	KEJDLANXOKAVLW	Cc1c(C)cc(S(=O)(=O)N2CCC3(CC2)CC3(F)F)cc1	Cc1c(C)cc(S(=O)(=O)N2CCC3(CC2)CC3(F)F)cc1	6-((3,4-dimethylphenyl)sulfonyl)-1,1-difluoro-6-azaspiro[2.5]octane	6-((3,4-dimethylphenyl)sulfonyl)-1,1-difluoro-6-azaspiro[2.5]octane;2310017-29-7;6-(3,4-dimethylbenzenesulfonyl)-1,1-difluoro-6-azaspiro[2.5]octane;AKOS039894215;F6573-6606;6-(3,4-dimethylphenyl)sulfonyl-2,2-difluoro-6-azaspiro[2.5]octane;Row63650	315.110456	2.895910000000001	missing	mcescaf	pluskal_nencka_mce_5001_C7_id
JSHMEAUZFKZRAH-NHCUHLMSSA-N	JSHMEAUZFKZRAH	c1cc(C2=NC(C3CCCCC3)CO2)nc(C2=NC(C3CCCCC3)CO2)c1	c1cc(C2=N[C@@H](C3CCCCC3)CO2)nc(C2=N[C@@H](C3CCCCC3)CO2)c1	2,6-Bis((S)-4-cyclohexyl-4,5-dihydrooxazol-2-yl)pyridine	2,6-Bis((S)-4-cyclohexyl-4,5-dihydrooxazol-2-yl)pyridine;1562372-39-7;BS-46715;CS-0141140;E81751	381.241627	4.423580000000004	positive	mcescaf	pluskal_nencka_mce_5001_C7_id
CVPNYVYWCJFTQZ-UHFFFAOYSA-N	CVPNYVYWCJFTQZ	CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2	CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2	3-benzyl-7,8-diethoxy-4-methyl-2H-chromen-2-one	3-benzyl-7,8-diethoxy-4-methyl-2H-chromen-2-one;3-benzyl-7,8-diethoxy-4-methylchromen-2-one;EiM07-28891;STL463783;AKOS002387788;Row223911	338.151809	3.872140000000004	positive	mcescaf	pluskal_nencka_mce_5001_C8_id
BOCICSVXBGPMLI-UHFFFAOYSA-N	BOCICSVXBGPMLI	Cc1c(C)c(N2CCN(C(=O)c3ncnc(C)c3C)CC2)ccc1	Cc1c(C)c(N2CCN(C(=O)c3ncnc(C)c3C)CC2)ccc1	2415630-23-6	2415630-23-6;4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5,6-dimethylpyrimidine;AKOS040721795;[4-(2,3-Dimethylphenyl)piperazin-1-yl]-(5,6-dimethylpyrimidin-4-yl)methanone;Row60924	324.195011	2.01852	positive	mcescaf	pluskal_nencka_mce_5001_C8_id
UEHFHXSNQGDKBU-UHFFFAOYSA-N	UEHFHXSNQGDKBU	COC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3Cl)nc12	COC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3Cl)nc12	METHYL 2-[2-(2-CHLOROPHENYL)-5-METHYL-7-OXO-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4-YL]ACETATE	METHYL 2-[2-(2-CHLOROPHENYL)-5-METHYL-7-OXO-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4-YL]ACETATE;HMS3464P09;AKOS004926995	332.067618	1.94377	positive	mcescaf	pluskal_nencka_mce_5001_C8_id
VQKIMVPWKVBDAP-UHFFFAOYSA-N	VQKIMVPWKVBDAP	O=C(NCc1ccccc1Cl)c1ncnc(C2CCOCC2)c1	O=C(NCc1ccccc1Cl)c1ncnc(C2CCOCC2)c1	N-[(2-Chlorophenyl)methyl]-6-(oxan-4-yl)pyrimidine-4-carboxamide	N-[(2-Chlorophenyl)methyl]-6-(oxan-4-yl)pyrimidine-4-carboxamide;2415631-40-0;AKOS040721538;Row61790	331.108754	2.7898700000000014	positive	mcescaf	pluskal_nencka_mce_5001_C8_id
GVAAQJNITNJPAX-UHFFFAOYSA-N	GVAAQJNITNJPAX	CC(C)OCCCNC(=O)Nc1c(C(N)=O)c2c(COC(C)(C)C2)s1	CC(C)OCCCNC(=O)Nc1c(C(N)=O)c2c(COC(C)(C)C2)s1	STK854097	STK854097;AKOS005630765;2-({[(3-isopropoxypropyl)amino]carbonyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide;5,5-dimethyl-2-(3-propan-2-yloxypropylcarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide;5,5-dimethyl-2-({[3-(propan-2-yloxy)propyl]carbamoyl}amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide;Row192744	369.172227	2.0901600000000005	both	mcescaf	pluskal_nencka_mce_5001_C8_id
ALRZZGVFNUMNRX-UHFFFAOYSA-N	ALRZZGVFNUMNRX	Cc1c(C)c(C(=O)Nc2nc(-c3c(F)cc(F)cc3)cs2)ncn1	Cc1c(C)c(C(=O)Nc2nc(-c3c(F)cc(F)cc3)cs2)ncn1	N-[4-(2,4-Difluorophenyl)-1,3-thiazol-2-yl]-5,6-dimethylpyrimidine-4-carboxamide	N-[4-(2,4-Difluorophenyl)-1,3-thiazol-2-yl]-5,6-dimethylpyrimidine-4-carboxamide;2415526-46-2;AKOS040721811;Row71217	346.069988	2.822680000000001	both	mcescaf	pluskal_nencka_mce_5001_C8_id
RVKYUBULFFPGMT-UHFFFAOYSA-N	RVKYUBULFFPGMT	COc1cccc(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[nH]2)c1OC	COc1cccc(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[nH]2)c1OC	6-(2,3-dimethoxyphenyl)-3-(methylsulfonyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one	6-(2,3-dimethoxyphenyl)-3-(methylsulfonyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one;AT-417/43484965;6-(2,3-dimethoxyphenyl)-3-methylsulfonyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one;6-(2,3-dimethoxyphenyl)-3-methylsulfonyl-1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one;Row239180	426.099791	1.0651099999999996	both	mcescaf	pluskal_nencka_mce_5001_C8_id
UOPCHFBEAFXDNT-UHFFFAOYSA-N	UOPCHFBEAFXDNT	Fc1c(C2CCOCC2)ncnc1Nc1ccc(Br)cc1	Fc1c(C2CCOCC2)ncnc1Nc1ccc(Br)cc1	N-(4-bromophenyl)-5-fluoro-6-(oxan-4-yl)pyrimidin-4-amine	N-(4-bromophenyl)-5-fluoro-6-(oxan-4-yl)pyrimidin-4-amine;2415569-36-5;AKOS040722022;Row62276	351.038252	3.199870000000001	both	mcescaf	pluskal_nencka_mce_5001_C8_id
VBKNWMNJNOVVFK-UHFFFAOYSA-N	VBKNWMNJNOVVFK	Nc1nc(N2CCOCC2)nc(N)c1Cc1cc2c(cc1)OCO2	Nc1nc(N2CCOCC2)nc(N)c1Cc1cc2c(cc1)OCO2	6-amino-5-(1,3-benzodioxol-5-ylmethyl)-2-(4-morpholinyl)-4-pyrimidinylamine	6-amino-5-(1,3-benzodioxol-5-ylmethyl)-2-(4-morpholinyl)-4-pyrimidinylamine;AT-417/43484805;5-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-ylpyrimidine-4,6-diamine;Row239124	329.148789	-1.3789699999999976	positive	mcescaf	pluskal_nencka_mce_5001_C9_id
VBTFYTQJKBIJIS-UHFFFAOYSA-N	VBTFYTQJKBIJIS	O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1	O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1	1170293-87-4	1170293-87-4;4-((4-(furan-2-yl)thiazol-2-yl)methyl)-N-phenethylpiperazine-1-carboxamide;4-{[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl}-N-(2-phenylethyl)piperazine-1-carboxamide;4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide;AKOS024514299;VU0647812-1;SR-01000923544;SR-01000923544-1;F5584-0183;Row83339	396.161997	2.983560000000001	positive	mcescaf	pluskal_nencka_mce_5001_C9_id
KBXMGKQHVARSPR-UHFFFAOYSA-N	KBXMGKQHVARSPR	CCOC(=O)c1c(C)n(CCO)c(=Nc2ccc(OC)cc2)s1	CCOC(=O)c1c(C)n(CCO)c(=Nc2ccc(OC)cc2)s1	ethyl 3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)imino]-4-methyl-2,3-dihydro-1,3-thiazole-5-carboxylate	ethyl 3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)imino]-4-methyl-2,3-dihydro-1,3-thiazole-5-carboxylate;Oprea1_545896;STL266450;AKOS001632990;ethyl 3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-4-methyl-1,3-thiazole-5-carboxylate;AF-399/14863045;ethyl (2E)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)imino]-4-methyl-2,3-dihydro-1,3-thiazole-5-carboxylate;Row110410	336.114378	2.21547	positive	mcescaf	pluskal_nencka_mce_5001_C9_id
FCFHRHNNDJMRAQ-UHFFFAOYSA-N	FCFHRHNNDJMRAQ	CN(C)C(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)o1	CN(C)C(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)o1	1170098-38-0	1170098-38-0;5-(N-cyclopropyl-N-(furan-2-ylmethyl)sulfamoyl)-N,N-dimethylfuran-2-carboxamide;5-{cyclopropyl[(furan-2-yl)methyl]sulfamoyl}-N,N-dimethylfuran-2-carboxamide;CHEMBL4952816;AKOS024513958;VU0647558-1;SR-01000923444;SR-01000923444-1;F5575-0008;5-[cyclopropyl(furan-2-ylmethyl)sulfamoyl]-N,N-dimethylfuran-2-carboxamide;Row86725	338.093643	1.7102699999999995	missing	mcescaf	pluskal_nencka_mce_5001_C9_id
WHSSOBHGWFSPAI-UHFFFAOYSA-N	WHSSOBHGWFSPAI	CSc1ncc(Br)c(NCc2nnc(C)o2)n1	CSc1ncc(Br)c(NCc2nnc(C)o2)n1	5-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylsulfanyl)pyrimidin-4-amine	5-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylsulfanyl)pyrimidin-4-amine;2640884-97-3;AKOS040868431;Row94184	314.978943	1.66648	positive	mcescaf	pluskal_nencka_mce_5001_C9_id
BCDMINUJGPWGLH-UHFFFAOYSA-N	BCDMINUJGPWGLH	CC(C)C(=O)Nc1nnc(SCCN(C(C)C)C(C)C)cc1	CC(C)C(=O)Nc1nnc(SCCN(C(C)C)C(C)C)cc1	1021214-66-3	1021214-66-3;N-[6-({2-[bis(propan-2-yl)amino]ethyl}sulfanyl)pyridazin-3-yl]-2-methylpropanamide;AKOS024499667;VU0636806-1;SR-01000921221;SR-01000921221-1;F5126-0775;N-(6-((2-(diisopropylamino)ethyl)thio)pyridazin-3-yl)isobutyramide;Row68642	324.198383	2.793380000000001	positive	mcescaf	pluskal_nencka_mce_5001_C9_id
JLIGWMBLXIFACM-UHFFFAOYSA-N	JLIGWMBLXIFACM	NC(=O)c1c(NC(=O)C2CCCN(C(=O)c3cc(F)cc(F)c3)C2)sc2c1CCCC2	NC(=O)c1c(NC(=O)C2CCCN(C(=O)c3cc(F)cc(F)c3)C2)sc2c1CCCC2	N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(3,5-difluorobenzoyl)piperidine-3-carboxamide	N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(3,5-difluorobenzoyl)piperidine-3-carboxamide;HMS3450K05;AKOS001520963;AKOS021707535;CCG-148678	447.142819	2.895450000000002	both	mcescaf	pluskal_nencka_mce_5001_C9_id
QZBCRGIMSNUODM-UHFFFAOYSA-N	QZBCRGIMSNUODM	Cc1c2nc(N(CC3CCCO3)C(=O)C3CCN(S(C)(=O)=O)CC3)sc2ccc1	Cc1c2nc(N(CC3CCCO3)C(=O)C3CCN(S(C)(=O)=O)CC3)sc2ccc1	1021266-11-4	1021266-11-4;N-(4-methylbenzo[d]thiazol-2-yl)-1-(methylsulfonyl)-N-((tetrahydrofuran-2-yl)methyl)piperidine-4-carboxamide;1-methanesulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-[(oxolan-2-yl)methyl]piperidine-4-carboxamide;N-(4-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide;AKOS024499926;VU0636975-1;SR-01000921270;SR-01000921270-1;F5139-0344;Row79563	437.144298	1.92458	both	mcescaf	pluskal_nencka_mce_5001_C9_id
QGDZEMACLCFCJZ-UHFFFAOYSA-N	QGDZEMACLCFCJZ	O=C(c1cc(Br)cnc1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1	O=C(c1cc(Br)cnc1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1	1-(5-BROMOPYRIDINE-3-CARBONYL)-4-[5-(PYRIDIN-4-YL)-1H-PYRAZOLE-3-CARBONYL]PIPERAZINE	1-(5-BROMOPYRIDINE-3-CARBONYL)-4-[5-(PYRIDIN-4-YL)-1H-PYRAZOLE-3-CARBONYL]PIPERAZINE;AKOS021979422	440.059636	1.7379599999999995	both	mcescaf	pluskal_nencka_mce_5001_C10_id
ZNIRSULWJSDHCT-UHFFFAOYSA-N	ZNIRSULWJSDHCT	CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1	CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1	2034595-71-4	2034595-71-4;N-((2-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl)-1-isopropyl-1H-imidazole-4-sulfonamide;N-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-1-propan-2-ylimidazole-4-sulfonamide;N-[(2-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-1-(propan-2-yl)-1H-imidazole-4-sulfonamide;AKOS025325603;F6521-9119;Row65768	335.130363	1.054769999999999	both	mcescaf	pluskal_nencka_mce_5001_C10_id
SQUCNGYMQWVUTM-UHFFFAOYSA-N	SQUCNGYMQWVUTM	CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1	CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1	N-({4-[(3-methylbutanoyl)amino]phenyl}carbamothioyl)cyclopropanecarboxamide	N-({4-[(3-methylbutanoyl)amino]phenyl}carbamothioyl)cyclopropanecarboxamide;STL067723;AKOS000504515;N-[({4-[(3-methylbutanoyl)amino]phenyl}amino)carbonothioyl]cyclopropanecarboxamide;AN-329/43448931;N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]cyclopropanecarboxamide;N-[4-({[(cyclopropylcarbonyl)amino]carbothioyl}amino)phenyl]-3-methylbutanamide;Row175111	319.135448	2.13298	both	mcescaf	pluskal_nencka_mce_5001_C10_id
GROWSOWLLDVLKR-UHFFFAOYSA-N	GROWSOWLLDVLKR	CS(=O)(=O)c1ccc(CCC(=O)N(Cc2cscc2)Cc2ccco2)cc1	CS(=O)(=O)c1ccc(CCC(=O)N(Cc2cscc2)Cc2ccco2)cc1	2034538-66-2	2034538-66-2;N-(furan-2-ylmethyl)-3-(4-(methylsulfonyl)phenyl)-N-(thiophen-3-ylmethyl)propanamide;N-[(furan-2-yl)methyl]-3-(4-methanesulfonylphenyl)-N-[(thiophen-3-yl)methyl]propanamide;AKOS025315045;F6436-1827;N-(furan-2-ylmethyl)-3-(4-methylsulfonylphenyl)-N-(thiophen-3-ylmethyl)propanamide;Row95005	403.0912	3.6340600000000025	positive	mcescaf	pluskal_nencka_mce_5001_C10_id
ARPPCBLAYCXFHA-UHFFFAOYSA-N	ARPPCBLAYCXFHA	FC(F)(F)c1cc2n[nH]c(I)c2cc1	FC(F)(F)c1cc2n[nH]c(I)c2cc1	3-Iodo-6-(trifluoromethyl)-1H-indazole	3-Iodo-6-(trifluoromethyl)-1H-indazole;1000341-27-4;3-iodo-6-(trifluoromethyl)-2H-indazole;1H-INDAZOLE, 3-IODO-6-(TRIFLUOROMETHYL)-;MFCD09263230;3-Iodo-6-(trifluoromethyl) (1H)Indazole;SCHEMBL1513093;DTXSID40646709;AMY24462;6-trifluoromethyl-3-iodo-1h-indazole;AKOS016842560;DS-4862;MB07234;SY103312;CS-0041074;EN300-7409819;A897729	311.937131	2.70317	negative	mcescaf	pluskal_nencka_mce_5001_C10_id
NWOCRJYDZFAUIF-UHFFFAOYSA-N	NWOCRJYDZFAUIF	Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1	Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1	4-methyl-3-(1-pyrrolidinylsulfonyl)-N-(1,3-thiazol-2-yl)benzamide	4-methyl-3-(1-pyrrolidinylsulfonyl)-N-(1,3-thiazol-2-yl)benzamide;Oprea1_280791;4-methyl-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-yl)benzamide;AKOS000655455;AK-918/13947033;Row145398	351.071133	1.89028	both	mcescaf	pluskal_nencka_mce_5001_C10_id
SKOZFDIGKDPQBO-RYPNDVFKSA-N	SKOZFDIGKDPQBO	CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1O	CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O	13343-62-9	13343-62-9;BENZYL 2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE;N-((2S,3R,4R,5S,6R)-2-(Benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide;Benzyl 2-acetamido-2-deoxy-.alpha.-D-glucopyranoside;benzyl 2-acetamido-2-deoxy-a-D-Glucopyranoside;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide;Benzyl 2-(Acetylamino)-2-Deoxy-Alpha-D-Glucopyranoside;MFCD00070371;CHEMBL217900;SCHEMBL6814305;DTXSID80928117;SKOZFDIGKDPQBO-RYPNDVFKSA-N;AMY16285;CCG-43290;AKOS015924436;DS-15737;CS-0090427;I11824;A806615;SR-01000633219-1;W-201098;Benzyl 2-Acetamido-2-deoxy- alpha -D-glucopyranoside;Q27458309;a-D-Glucopyranoside,phenylmethyl2-(acetylamino)-2-deoxy-;Benzyl 2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranoside;Phenylmethyl 2-(Acetylamino)-2-deoxy-alpha-D-glucopyranoside;BBV	311.136887	-0.9078099999999996	both	mcescaf	pluskal_nencka_mce_5001_C10_id
ROCZZHNXACEJRE-UHFFFAOYSA-N	ROCZZHNXACEJRE	CCSc1c(C#N)c2c(CSC(C)(C)C2)c(N2CCOCC2)n1	CCSc1c(C#N)c2c(CSC(C)(C)C2)c(N2CCOCC2)n1	1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 3,4-dihydro-6-ethylthio-8-morpholino-3,3-dimethyl-	1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 3,4-dihydro-6-ethylthio-8-morpholino-3,3-dimethyl-;263413-38-3;6-ethylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile;ROCZZHNXACEJRE-UHFFFAOYSA-N;Oprea1_292475;Oprea1_347335;STK525079;AKOS005458843;6-(Ethylsulfanyl)-3,3-dimethyl-8-(4-morpholinyl)-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile #;6-(ethylsulfanyl)-3,3-dimethyl-8-(morpholin-4-yl)-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile;Row107898	349.128254	2.817030000000001	positive	mcescaf	pluskal_nencka_mce_5001_C10_id
DYBIXDJMIONIDX-UHFFFAOYSA-N	DYBIXDJMIONIDX	CC(C)(C)OC(=O)N1CC(n2cc(Br)cn2)C1	CC(C)(C)OC(=O)N1CC(n2cc(Br)cn2)C1	877399-34-3	877399-34-3;tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate;tert-butyl 3-(4-bromopyrazol-1-yl)azetidine-1-carboxylate;1-Boc-3-(4-Bromo-1H-pyrazol-1-yl)azetidine;MFCD17480368;SCHEMBL3598372;AMY5147;DTXSID30679041;CKB39934;AKOS025146566;SB11991;1-Boc-3-(4-bromo-1-pyrazolyl)azetidine;AS-41932;SY042179;CS-0048382;EN300-69095;A862433;F2147-1350;Z1098324136;1-Boc-3-(4-bromo-1H-pyrazol-1-yl)azetidine, AldrichCPR;TERT-BUTYL3-(4-BROMO-1H-PYRAZOL-1-YL)AZETIDINE-1-CARBOXYLATE;1-Azetidinecarboxylic acid, 3-(4-bromo-1H-pyrazol-1-yl)-,1,1-dimethylethyl ester	301.042589	2.4374	missing	mcescaf	pluskal_nencka_mce_5001_C11_id
KSIGBCWYHIANGC-UHFFFAOYSA-N	KSIGBCWYHIANGC	CC(C)NC(=O)Cn1cc(C(=O)c2cc3c(nccc3)s2)c2ccccc21	CC(C)NC(=O)Cn1cc(C(=O)c2cc3c(nccc3)s2)c2ccccc21	STL569597	STL569597;AKOS032426557;AO-022/43514660;N-(propan-2-yl)-2-[3-(thieno[2,3-b]pyridin-2-ylcarbonyl)-1H-indol-1-yl]acetamide;N-isopropyl-2-[3-(thieno[2,3-b]pyridin-2-ylcarbonyl)-1H-indol-1-yl]acetamide;Row194969	377.119798	3.0403400000000014	both	mcescaf	pluskal_nencka_mce_5001_C11_id
MFUCCZIAEBGTSA-UHFFFAOYSA-N	MFUCCZIAEBGTSA	O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1	O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1	690245-36-4	690245-36-4;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[({[3-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{[3-(trifluoromethyl)benzenesulfonamido]methyl}benzamide;CBKinase1_008123;CBKinase1_020523;AKOS000812949;N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-((3-(trifluoromethyl)phenylsulfonamido)methyl)benzamide;VU0618285-1;AQ-750/42210357;BRD-K60628281-001-01-8;F3394-0907;Z275021726;Row232029	492.096677	2.629830000000001	both	mcescaf	pluskal_nencka_mce_5001_C11_id
UWYBSELSCUEBLB-UHFFFAOYSA-N	UWYBSELSCUEBLB	COC(=O)c1cc(Oc2c3cc(-c4ccccc4)sc3ncn2)ccc1	COC(=O)c1cc(Oc2c3cc(-c4ccccc4)sc3ncn2)ccc1	methyl 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)oxy]benzoate	methyl 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)oxy]benzoate;Oprea1_729498;methyl 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate;STL306222;AKOS001016587;AF-399/15539183;Z31116939;Row111129	362.072513	3.149230000000001	positive	mcescaf	pluskal_nencka_mce_5001_C11_id
HBDJDYCUMMGJPW-UHFFFAOYSA-N	HBDJDYCUMMGJPW	CCOC(=O)c1nc(Cl)c2cccc(Br)c2n1	CCOC(=O)c1nc(Cl)c2cccc(Br)c2n1	Ethyl 8-bromo-4-chloroquinazoline-2-carboxylate	Ethyl 8-bromo-4-chloroquinazoline-2-carboxylate;1260859-29-7;DTXSID60857537;MFCD13195324;BS-49923;SY293527;CS-0182910;E82288;Ethyl8-bromo-4-chloroquinazoline-2-carboxylate;Z3241254148	313.945767	2.739270000000001	missing	mcescaf	pluskal_nencka_mce_5001_C11_id
HXMKFYAUTIFLMS-UHFFFAOYSA-N	HXMKFYAUTIFLMS	CC1(C)C(=O)OCCN1S(=O)(=O)c1cc2c(cc1)OCO2	CC1(C)C(=O)OCCN1S(=O)(=O)c1cc2c(cc1)OCO2	AKOS016376833	AKOS016376833;4-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-2-morpholinone;4-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethylmorpholin-2-one;Row234905	313.062008	-0.2914299999999996	missing	mcescaf	pluskal_nencka_mce_5001_C11_id
HXZRLUTUNSQNCG-UHFFFAOYSA-N	HXZRLUTUNSQNCG	O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1	O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1	7381-13-7	"7381-13-7;1,1'-Isophthaloylbis(azepan-2-one);2H-Azepin-2-one, 1,1'-(1,3-phenylenedicarbonyl)bis[hexahydro-;1-[3-(2-oxoazepane-1-carbonyl)benzoyl]azepan-2-one;1,1'-Isophthaloylbiscaprolactam;2H-Azepin-2-one, 1,1'-(1,3-phenylenedicarbonyl)bis(hexahydro-;1,1'-(benzene-1,3-diyldicarbonyl)diazepan-2-one;MLS000072298;EC 616-020-3;1,1'-(1,3-Phenylenedicarbonyl)diazepan-2-one;Oprea1_641357;Oprea1_813582;SCHEMBL1824654;CHEMBL1875228;?1,1'-Isophthaloylbiscaprolactam;DTXSID60864049;HMS2186I08;MFCD00367984;STK535133;AKOS005466499;AS-62018;SMR000008884;CS-0155359;FT-0688181;D81949;A866020;SR-01000361531;J-802230;SR-01000361531-1;""N,N'-Isophthaloyldicaprolactam; 1,1'-Isophthaloylbis[hexahydro-2H-azepin-2-one]"""	356.173607	2.6627800000000006	positive	mcescaf	pluskal_nencka_mce_5001_C11_id
QPVKAGGMHUWSDB-ZVHZXABRSA-N	QPVKAGGMHUWSDB	COc1c(C=NNC(=O)COc2cc3c(cc2)CCCC3)cc2CCCc2c1	COc1c(/C=N/NC(=O)COc2cc3c(cc2)CCCC3)cc2CCCc2c1	N'-[(6-METHOXY-2,3-DIHYDRO-1H-INDEN-5-YL)METHYLIDENE]-2-(5,6,7,8-TETRAHYDRO-2-NAPHTHALENYLOXY)ACETOHYDRAZIDE	N'-[(6-METHOXY-2,3-DIHYDRO-1H-INDEN-5-YL)METHYLIDENE]-2-(5,6,7,8-TETRAHYDRO-2-NAPHTHALENYLOXY)ACETOHYDRAZIDE;AKOS024436440;N-[(E)-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylideneamino]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide;Row163393	378.194343	2.3934300000000004	missing	mcescaf	pluskal_nencka_mce_5001_C11_id
LPBHYOYZZIFCQT-UHFFFAOYSA-N	LPBHYOYZZIFCQT	CC(C)COC(=O)N1c2ccccc2C=CC1OCC(C)C	CC(C)COC(=O)N1c2ccccc2C=CC1OCC(C)C	38428-14-7	38428-14-7;Isobutyl 2-isobutoxyquinoline-1(2H)-carboxylate;IIDQ;1-Isobutoxycarbonyl-2-isobutoxy-1,2-dihydroquinoline;2-Isobutoxy-1-isobutoxycarbonyl-1,2-dihydroquinoline;isobutyl 1,2-dihydro-2-isobutoxy-1-quinoline-carboxylate;IIDQ1-ISOBUTOXYCARBONYL-2-ISOBUTOXY-1,2-DIHYDROQUINOLINE;2-methylpropyl 2-(2-methylpropoxy)-2H-quinoline-1-carboxylate;2-methylpropyl 2-(2-methylpropoxy)-1,2-dihydroquinoline-1-carboxylate;EINECS 253-925-9;NSC 332545;Isobutyl 1,2-dihydro-2-isobutoxy-1-quinolinecarboxylate;Isobutyl 2-isobutoxy-2H-quinoline-1-carboxylate;SCHEMBL214110;LPBHYOYZZIFCQT-UHFFFAOYSA-N;DTXSID401182619;HMS1784G05;MFCD00006702;NSC332545;AKOS001121154;AKOS016843096;AKOS025243294;AM83845;NSC-332545;AS-17631;CS-0015444;FT-0653386;EN300-18846;Isobutyl2-isobutoxyquinoline-1(2H)-carboxylate;A824146;J-504808;Z90667641;1-(isobutoxycarbonyl)-2-isobutoxy-1,2-dihydroquinoline;2-Isobutoxy-1-(isobutoxycarbonyl)-1,2-dihydroquinoline;2-Methylpropyl 2-(2-methylpropoxy)-1(2H)-quinolinecarboxylate;Isobutyl 1,2-dihydro-2-isobutoxy-1-quinolinecarboxylate, 99%;1(2H)-Quinolinecarboxylic acid, 2-(2-methylpropoxy)-, 2-methylpropyl ester	303.183444	3.8757800000000033	missing	mcescaf	pluskal_nencka_mce_5001_C12_id
KAFIRIBTVAQVNC-UHFFFAOYSA-N	KAFIRIBTVAQVNC	O=C(c1ccccc1)C1C2C=CC(C2)C1C(=O)c1ccccc1	O=C(c1ccccc1)C1C2C=CC(C2)C1C(=O)c1ccccc1	(3-benzoylbicyclo[2.2.1]hept-5-en-2-yl)(phenyl)methanone	(3-benzoylbicyclo[2.2.1]hept-5-en-2-yl)(phenyl)methanone;NSC173758;Oprea1_074151;SCHEMBL6994870;(3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl)-phenylmethanone;STL436543;AKOS000369196;AKOS037480972;CCG-345203;NSC-173758;AK-564/15482044;SR-01000268617;SR-01000268617-1;bicyclo[2.2.1]hept-5-ene-2,3-diylbis(phenylmethanone);(bicyclo[2.2.1]hept-5-ene-2,3-diyl)bis(phenylmethanone);Row142733	302.13068	4.081080000000003	missing	mcescaf	pluskal_nencka_mce_5001_C12_id
JNJYPFHYRLFURR-UHFFFAOYSA-N	JNJYPFHYRLFURR	CC(C)(C)OC(=O)N1CCOc2c1nc(Br)cc2	CC(C)(C)OC(=O)N1CCOc2c1nc(Br)cc2	959992-64-4	959992-64-4;TERT-BUTYL 6-BROMO-2H-PYRIDO[3,2-B][1,4]OXAZINE-4(3H)-CARBOXYLATE;tert-butyl 6-bromo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazine-4-carboxylate;tert-butyl 6-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate;SCHEMBL4928378;DTXSID50732627;JNJYPFHYRLFURR-UHFFFAOYSA-N;MFCD21607987;AKOS027339084;AS-39039;CS-0045346;EN300-4354086;tert-butyl 6-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-4-carboxylate;TERT-BUTYL6-BROMO-2H-PYRIDO[3,2-B][1,4]OXAZINE-4(3H)-CARBOXYLATE	314.026604	2.13498	missing	mcescaf	pluskal_nencka_mce_5001_C12_id
MBXRJKKISHACQM-UHFFFAOYSA-N	MBXRJKKISHACQM	CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1	CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1	1049980-20-2	1049980-20-2;1-[3-[[3-(2-hydroxyethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-ylidene]amino]phenyl]ethanone;AK-968/37443010;1-(3-{[(2Z)-3-(2-hydroxyethyl)-4-[4-(morpholin-4-ylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene]amino}phenyl)ethanone;1-{3-[(3-(2-hydroxyethyl)-4-[4-(4-morpholinylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene)amino]phenyl}ethanone;CHEMBL3301765;DTXSID60359864;STL181839;AKOS005373658;1-(3-{[3-(2-HYDROXYETHYL)-4-[4-(MORPHOLINOSULFONYL)PHENYL]-1,3-THIAZOL-2(3H)-YLIDEN]AMINO}PHENYL)-1-ETHANONE;Row157177	487.123563	2.6413400000000014	both	mcescaf	pluskal_nencka_mce_5001_C12_id
TZSXJUSNOOBBOP-ZETCQYMHSA-N	TZSXJUSNOOBBOP	CCOC(=O)c1cn2c3c(OCC2C)c(F)c(F)cc3c1=O	CCOC(=O)c1cn2c3c(OC[C@@H]2C)c(F)c(F)cc3c1=O	106939-34-8	106939-34-8;(S)-Ethyl 9,10-difluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate;LEVOFLOXACIN ACID ESTER;(S)-9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid Ethyl Ester;7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, ethyl ester, (3S)-;ethyl (2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate;C15H13F2NO4;(S)-9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid E;Levofloxacin Impurity 10;MFCD09030626;EC 691-244-2;SCHEMBL2339241;DTXSID00356837;AKOS015896240;AC-8096;CS-W007121;(3S)-9,10-Difluoro-2,3-dihidro-3-metil-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxacine-6-carboxilic acid ethyl ester;AS-14000;F19510;A895724;J-001679;7h-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid;(S)-Ethyl9,10-difluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate;Ethyl (3S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate	309.081264	2.3641500000000004	positive	mcescaf	pluskal_nencka_mce_5001_C12_id
OVFSJCFYAVBTDE-UHFFFAOYSA-N	OVFSJCFYAVBTDE	COC(=O)c1ccccc1S(=O)(=O)NNc1nnc(Cl)cc1	COC(=O)c1ccccc1S(=O)(=O)NNc1nnc(Cl)cc1	AI-204/31759027	AI-204/31759027;methyl 2-{[2-(6-chloro-3-pyridazinyl)hydrazino]sulfonyl}benzoate;Row139302	342.018954	0.6786699999999997	both	mcescaf	pluskal_nencka_mce_5001_C12_id
HLIGKHFHQXRAOX-UHFFFAOYSA-N	HLIGKHFHQXRAOX	Nc1cc(Cc2c(O)ccc(N)c2)c(O)cc1	Nc1cc(Cc2c(O)ccc(N)c2)c(O)cc1	2,2'-Methylenebis(4-aminophenol)	"2,2'-Methylenebis(4-aminophenol);2,2'-Methylenebis 4-aminophenol;63969-46-0;Bis-(5-amino-2-hydroxyphenyl)-methan;2,2'-Methylenebis 4-aminophenol [INCI];UNII-433B39S481;433B39S481;SCHEMBL111004;2,2'-methylenebis-4-aminophenol;DTXSID30213808;Q27258606;27311-52-0;2,2'-Methylenebis(4-aminophenol) dihydrochloride;Bis-(5-Amino-2-Hydroxyphenyl)Methane Dihydrochloride;bis(5-amino-2-hydroxyphenyl)methan dihydrochloride;NOJ4K5V5UH;2,2'-Methylenebis-4-aminophenol HCl;2,2'-Methylenebis-4-aminophenol HCl [INCI];""4-amino-2-[(5-amino-2-hydroxyphenyl)methyl]phenol;dihydrochloride"";Phenol, 2,2'-methylenebis(4-amino, dihydrochloride;MFCD07368625;Bis-(5-amino-2-hydroxyphenyl)methane 2HCl;UNII-NOJ4K5V5UH;C13H16Cl2N2O2;2,2'-Methylenebis(4-aminophenol)dihydrochloride;bis(5-amino-2-hydroxyphenyl)methane dihydrochloride;Bis-(5-Amino-2-Hydroxyphenyl)methane hydrochloride;SCHEMBL1426099;DTXSID10181758;AKOS015889768;AS-13569;SY284387;CS-0199070;FT-0638690;2,2'-Methylenbis(4-aminophenol)dihydrochlorid;2,2'-METHYLENEBIS(4-AMINOPHENOL) 2HCL;BIS-(5-AMINO-2-HYDROXYPHENYL)METHANE 2HCI;J-016726;Q27284978;2,2 inverted exclamation mark -Methylenebis(4-aminophenol) Dihydrochloride"	230.105528	0.0575399999999996	both	mcescaf	pluskal_nencka_mce_5001_C12_id
CLDDQOTYKAEBHG-UHFFFAOYSA-N	CLDDQOTYKAEBHG	CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)N(C)c1ccccc12	CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)N(C)c1ccccc12	ethyl 5'-acetyl-2'-amino-1,6'-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate	ethyl 5'-acetyl-2'-amino-1,6'-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate;MFCD02949232;STK863686;AKOS001673540;AKOS022005974;AKOS022087623;ethyl 5'-acetyl-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate;EU-0048378;AK-777/14942014;SR-01000084589;SR-01000084589-1;ethyl 5-acetyl-2-amino-1',3'-dihydro-1',6-dimethyl-2'-oxospiro[4H-pyran-4,3'-(2'H)-indole]-3-carboxylate;Row142818	356.137222	1.09208	positive	mcescaf	pluskal_nencka_mce_5001_C12_id
HLLNTVNRWYKPKX-FRKPEAEDSA-N	HLLNTVNRWYKPKX	O=C(CSc1nc2ccccc2s1)NN=Cc1ccc(Cl)s1	O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1	2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(5-chlorothiophen-2-yl)methylidene]acetohydrazide	2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(5-chlorothiophen-2-yl)methylidene]acetohydrazide;STK193148;AKOS000331051;Row196982	366.967453	3.662460000000002	both	mcescaf	pluskal_nencka_mce_5001_C13_id
GBXDZUVMCXOEDD-UHFFFAOYSA-N	GBXDZUVMCXOEDD	CCN1C(=O)Cc2c1ccc(NS(=O)(=O)c1c(C)n(C)nc1C)c2	CCN1C(=O)Cc2c1ccc(NS(=O)(=O)c1c(C)n(C)nc1C)c2	1428366-10-2	1428366-10-2;N-(1-ethyl-2-oxoindolin-5-yl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide;N-(1-ethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide;AKOS024558823;F6436-0078;N-(1-ETHYL-2-OXO-3H-INDOL-5-YL)-1,3,5-TRIMETHYLPYRAZOLE-4-SULFONAMIDE;Row81949	348.125612	0.7133799999999999	both	mcescaf	pluskal_nencka_mce_5001_C13_id
PYWFUMYQCCIDME-UHFFFAOYSA-N	PYWFUMYQCCIDME	O=C1C2C(C(=O)N1c1ccc(Cl)cc1)C1C=CC2C12CC2c1ccccc1	O=C1C2C(C(=O)N1c1ccc(Cl)cc1)C1C=CC2C12CC2c1ccccc1	4-(4-chlorophenyl)-1'-phenyl-spiro[4-azatricyclo[5.2.1.0~2,6~]dec[8]ene-10,2'-cyclopropane]-3,5-dione	4-(4-chlorophenyl)-1'-phenyl-spiro[4-azatricyclo[5.2.1.0~2,6~]dec[8]ene-10,2'-cyclopropane]-3,5-dione;4-(4-chlorophenyl)-2'-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione;Row196969	375.102606	3.9999800000000025	missing	mcescaf	pluskal_nencka_mce_5001_C13_id
UTULSHWHFXSBHW-UHFFFAOYSA-N	UTULSHWHFXSBHW	CN(C)S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)C1	CN(C)S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)C1	1798522-78-7	1798522-78-7;3-((furan-2-ylmethyl)sulfonyl)-N,N-dimethylpyrrolidine-1-sulfonamide;3-[(furan-2-yl)methanesulfonyl]-N,N-dimethylpyrrolidine-1-sulfonamide;AKOS024558632;F6435-7934;3-(furan-2-ylmethylsulfonyl)-N,N-dimethylpyrrolidine-1-sulfonamide;Row71225	322.065714	0.0203900000000014	positive	mcescaf	pluskal_nencka_mce_5001_C13_id
RJPDKFBVDPQHKL-UHFFFAOYSA-N	RJPDKFBVDPQHKL	Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1	Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1	N-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]thiophene-2-carboxamide	N-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]thiophene-2-carboxamide;AKOS021886449	314.108899	2.3555	positive	mcescaf	pluskal_nencka_mce_5001_C13_id
JMJNOEPHTAJGSF-UHFFFAOYSA-N	JMJNOEPHTAJGSF	O=C(c1ccccc1)N1CCCc2c1ccc(NS(=O)(=O)CCOc1ccccc1)c2	O=C(c1ccccc1)N1CCCc2c1ccc(NS(=O)(=O)CCOc1ccccc1)c2	1428370-71-1	1428370-71-1;N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-phenoxyethane-1-sulfonamide;N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-phenoxyethanesulfonamide;AKOS024558815;F6436-0059;N-(1-BENZOYL-3,4-DIHYDRO-2H-QUINOLIN-6-YL)-2-PHENOXYETHANESULFONAMIDE;Row101164	436.145678	2.767250000000001	both	mcescaf	pluskal_nencka_mce_5001_C13_id
ZWSLTAMFBNHQMM-UHFFFAOYSA-N	ZWSLTAMFBNHQMM	CCc1c(C(=O)n2nc(C)cc2C)nnn1-c1ccc(OC(F)F)cc1	CCc1c(C(=O)n2nc(C)cc2C)nnn1-c1ccc(OC(F)F)cc1	1-[4-(difluoromethoxy)phenyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]-5-ethyl-1H-1,2,3-triazole	1-[4-(difluoromethoxy)phenyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]-5-ethyl-1H-1,2,3-triazole;AP-501/43406941;[1-[4-(difluoromethoxy)phenyl]-5-ethyltriazol-4-yl]-(3,5-dimethylpyrazol-1-yl)methanone;Row220089	361.135031	2.06168	positive	mcescaf	pluskal_nencka_mce_5001_C13_id
QGRRPYRULCRTFS-UHFFFAOYSA-N	QGRRPYRULCRTFS	CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2cc3ccccc3cc2)C1	CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2cc3ccccc3cc2)C1	1797073-26-7	1797073-26-7;(3-(tert-butylsulfonyl)pyrrolidin-1-yl)(naphthalen-2-yl)methanone;3-(2-METHYLPROPANE-2-SULFONYL)-1-(NAPHTHALENE-2-CARBONYL)PYRROLIDINE;F6435-7251;AKOS024558567;(3-tert-butylsulfonylpyrrolidin-1-yl)-naphthalen-2-ylmethanone;Row77598	345.139865	2.7844700000000016	positive	mcescaf	pluskal_nencka_mce_5001_C13_id
FOPRHRQZBLMDMW-UHFFFAOYSA-N	FOPRHRQZBLMDMW	Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cnccc4)ccc3)nc2c1	Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cnccc4)ccc3)nc2c1	1-[3-(5,7-DIMETHYL-1,3-BENZOXAZOL-2-YL)PHENYL]-3-(PYRIDINE-3-CARBONYL)THIOUREA	1-[3-(5,7-DIMETHYL-1,3-BENZOXAZOL-2-YL)PHENYL]-3-(PYRIDINE-3-CARBONYL)THIOUREA;Oprea1_570777;MFCD02932442;AKOS001660294;N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide;AM-879/40736072;SR-01000480391;SR-01000480391-1;N-({[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]amino}carbonothioyl)nicotinamide;N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-N'-(3-pyridinylcarbonyl)thiourea;Row164955	402.115047	3.280260000000001	both	mcescaf	pluskal_nencka_mce_5001_C14_id
SMQMZLBFQCZIKU-UHFFFAOYSA-N	SMQMZLBFQCZIKU	Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1	Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1	3-bromo-4-methyl-N-(1-pyrrolidinylcarbothioyl)benzamide	3-bromo-4-methyl-N-(1-pyrrolidinylcarbothioyl)benzamide;AN-329/41561840;3-bromo-4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide;STL062555;AKOS000497097;3-bromo-4-methyl-N-(pyrrolidin-1-ylcarbonothioyl)benzamide;Row170408	326.008846	2.7586000000000013	both	mcescaf	pluskal_nencka_mce_5001_C14_id
UNMIGPJBUXHYTB-UHFFFAOYSA-N	UNMIGPJBUXHYTB	c1cc2c(cn1)nc(NCC1(c3cscc3)CCOCC1)s2	c1cc2c(cn1)nc(NCC1(c3cscc3)CCOCC1)s2	N-{[4-(thiophen-3-yl)oxan-4-yl]methyl}-[1,3]thiazolo[4,5-c]pyridin-2-amine	N-{[4-(thiophen-3-yl)oxan-4-yl]methyl}-[1,3]thiazolo[4,5-c]pyridin-2-amine;2640821-81-2;AKOS040719718;F6724-3015;Row99108	331.081304	3.049360000000002	both	mcescaf	pluskal_nencka_mce_5001_C14_id
KNILZOOKFPUAHW-UHFFFAOYSA-N	KNILZOOKFPUAHW	O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1	O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1	642973-76-0	642973-76-0;5-bromo-N-(2,3-dihydro-1H-indol-1-ylcarbonothioyl)-2-furamide;5-bromo-N-(2,3-dihydroindole-1-carbothioyl)furan-2-carboxamide;5-bromo-N-(2,3-dihydro-1H-indole-1-carbothioyl)furan-2-carboxamide;MLS000624515;CHEMBL1462313;REGID_for_CID_1179562;HMS2712P05;STL062540;AKOS000496806;SMR000323465;AN-329/41574548;5-bromo-N-(indoline-1-carbonothioyl)furan-2-carboxamide;F1723-0188;5-bromo-N-(2,3-dihydro-1H-indol-1-ylcarbothioyl)-2-furamide;5-bromo-N-(2,3-dihydro-1H-indol-1-ylcarbonothioyl)furan-2-carboxamide;Row170665	349.972461	2.6294700000000013	both	mcescaf	pluskal_nencka_mce_5001_C14_id
HEKYJIPQPSTVKE-UHFFFAOYSA-N	HEKYJIPQPSTVKE	CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1	CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1	[4-(2-Methyl-piperidine-1-sulfonyl)-phenyl]-(2-methyl-piperidin-1-yl)-methanone	[4-(2-Methyl-piperidine-1-sulfonyl)-phenyl]-(2-methyl-piperidin-1-yl)-methanone;SMR000109369;HEKYJIPQPSTVKE-UHFFFAOYSA-N;Oprea1_281054;MLS000113471;MLS002541235;CHEMBL1349489;HMS2187M22;STK139247;(2-methylpiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;AKOS000597632;AKOS016861292;AG-205/40775922;SR-01000533137;SR-01000533137-1;Z27067428;(2-methylpiperidin-1-yl){4-[(2-methylpiperidin-1-yl)sulfonyl]phenyl}methanone;2-Methyl-1-((4-[(2-methyl-1-piperidinyl)carbonyl]phenyl)sulfonyl)piperidine #;2-methyl-1-({4-[(2-methyl-1-piperidinyl)carbonyl]phenyl}sulfonyl)piperidine;Row118798	364.182064	3.101580000000002	positive	mcescaf	pluskal_nencka_mce_5001_C14_id
HXMKFZVOPQHVHK-UHFFFAOYSA-N	HXMKFZVOPQHVHK	CN(C)c1c(CNC(=O)c2ncnc3c2CCCC3)cccn1	CN(C)c1c(CNC(=O)c2ncnc3c2CCCC3)cccn1	2415469-97-3	2415469-97-3;N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide;N-[[2-(Dimethylamino)pyridin-3-yl]methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide;AKOS040721645;Row59544	311.17461	1.1469499999999992	positive	mcescaf	pluskal_nencka_mce_5001_C14_id
OJJRZSYJDFTULP-UHFFFAOYSA-N	OJJRZSYJDFTULP	CCC(=O)N=c1n(C)c2ccccc2n1CCOc1ccccc1	CCC(=O)N=c1n(C)c2ccccc2n1CCOc1ccccc1	N-[1-methyl-3-(2-phenoxyethyl)-1,3-dihydro-2H-benzimidazol-2-ylidene]propanamide	N-[1-methyl-3-(2-phenoxyethyl)-1,3-dihydro-2H-benzimidazol-2-ylidene]propanamide;Oprea1_435378;MLS000705818;CHEMBL3214511;N-[1-methyl-3-(2-phenoxyethyl)benzimidazol-2-ylidene]propanamide;SMR000225112;AE-848/30897031;SR-01000447079;SR-01000447079-1;Row108599	323.163377	2.9051600000000013	positive	mcescaf	pluskal_nencka_mce_5001_C14_id
OEQAHJWALCHLFQ-UHFFFAOYSA-N	OEQAHJWALCHLFQ	CC(C)c1c(F)c(N(C)C2CCCN(C(=O)C3CC(F)(F)C3)C2)ncn1	CC(C)c1c(F)c(N(C)C2CCCN(C(=O)C3CC(F)(F)C3)C2)ncn1	2415562-10-4	2415562-10-4;(3,3-Difluorocyclobutyl)-[3-[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]piperidin-1-yl]methanone;N-[1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-5-fluoro-N-methyl-6-(propan-2-yl)pyrimidin-4-amine;AKOS038991774;Row58350	370.198046	2.7762800000000016	positive	mcescaf	pluskal_nencka_mce_5001_C14_id
RZBYENQJAHUFNE-UHFFFAOYSA-N	RZBYENQJAHUFNE	Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1	Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1	N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(4H-1,2,4-triazol-4-yl)benzenesulfonamide	N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(4H-1,2,4-triazol-4-yl)benzenesulfonamide;132038-94-9;N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide;MLS000582847;Oprea1_539177;CHEMBL1385456;HMS1602C06;HMS2476K24;STK833885;AKOS005623425;SMR000201552;AB00530025-07;AE-848/32061014;SR-01000299799;SR-01000299799-1;N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-4H-1,2,4-triazol-4-ylbenzenesulfonamide;Row108674	403.153892	-0.7424299999999977	positive	mcescaf	pluskal_nencka_mce_5001_C15_id
NBHWBJMEJGXVHU-UHFFFAOYSA-N	NBHWBJMEJGXVHU	CCc1c(F)c(Nc2cc(OC)c(OC)c(OC)c2)ncn1	CCc1c(F)c(Nc2cc(OC)c(OC)c(OC)c2)ncn1	6-Ethyl-5-fluoro-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine	6-Ethyl-5-fluoro-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine;2415534-36-8;AKOS040722003;Row64260	307.13322	0.7443399999999996	positive	mcescaf	pluskal_nencka_mce_5001_C15_id
QYIQVVUHXGXINL-UHFFFAOYSA-N	QYIQVVUHXGXINL	COc1ccccc1C1NC(=O)c2c(N1)scc2-c1ccccc1	COc1ccccc1C1NC(=O)c2c(N1)scc2-c1ccccc1	2-(2-methoxyphenyl)-5-phenyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-ol	2-(2-methoxyphenyl)-5-phenyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-ol;STK217159;AK-778/40077081;2-(2-methoxyphenyl)-5-phenyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one;2-(2-methoxyphenyl)-5-phenyl-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one;Row143380	336.093249	2.9453400000000007	missing	mcescaf	pluskal_nencka_mce_5001_C15_id
YNAVDVFLCREEJG-UHFFFAOYSA-N	YNAVDVFLCREEJG	CC(=O)Nc1ccc(C(=O)CSc2nc(C)cs2)cc1	CC(=O)Nc1ccc(C(=O)CSc2nc(C)cs2)cc1	N-(4-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}phenyl)acetamide	N-(4-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}phenyl)acetamide;N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide;N-(4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}phenyl)acetamide;STK226401;AKOS003340191;AP-853/42936478;SR-01000289323;SR-01000289323-1;Row221803	306.04967	2.786880000000001	both	mcescaf	pluskal_nencka_mce_5001_C15_id
KXIRJHCVVKYTLS-UHFFFAOYSA-N	KXIRJHCVVKYTLS	CCOC(=O)c1cnc2ccc(OC)nc2c1Br	CCOC(=O)c1cnc2ccc(OC)nc2c1Br	Ethyl 4-bromo-6-methoxy-1,5-naphthyridine-3-carboxylate	Ethyl 4-bromo-6-methoxy-1,5-naphthyridine-3-carboxylate;724788-64-1;4-Bromo-6-methoxy-[1,5]naphthyridine-3-carboxylic acid ethyl ester;MFCD20921954;SCHEMBL2951473;Ethyl4-bromo-6-methoxy-1,5-naphthyridine-3-carboxylate;DTXSID30738384;KXIRJHCVVKYTLS-UHFFFAOYSA-N;ZDB78864;AKOS016005798;DS-14711;SY103244;CS-0102121;A866252;4-Bromo-6-methoxy-[1.5]naphthyridine-3-carboxylic acid ethyl ester	309.995304	1.6320599999999998	positive	mcescaf	pluskal_nencka_mce_5001_C15_id
GXNJYRPXEMKQMP-UHFFFAOYSA-N	GXNJYRPXEMKQMP	Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3c(F)cc(F)cc3)sc2n1	Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3c(F)cc(F)cc3)sc2n1	N-(2,4-DIFLUOROPHENYL)-2,5-DIMETHYL-4-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]THIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE	N-(2,4-DIFLUOROPHENYL)-2,5-DIMETHYL-4-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]THIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE;ChemDiv1_016475;Oprea1_172174;MLS000682638;CHEMBL1336924;HMS633M19;HMS2758N18;AKOS002124915;N-(2,4-difluorophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide;SMR000311995;SR-01000585998;SR-01000585998-1	480.154387	2.8258600000000005	both	mcescaf	pluskal_nencka_mce_5001_C15_id
UACYWOJLWBDSHG-LLVKDONJSA-N	UACYWOJLWBDSHG	CN1C(=O)C(Cc2ccccc2)NC1(C)C	CN1C(=O)[C@@H](Cc2ccccc2)NC1(C)C	(5R)-(+)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone	(5R)-(+)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone;(5R)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone;(5R)-5-benzyl-2,2,3-trimethylimidazolidin-4-one;685128-77-2;SCHEMBL10326657;UACYWOJLWBDSHG-LLVKDONJSA-N;(5R)-5-benzyl-2,2,3-trimethyl imidazolidin-4-one;(5S)-(-)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone;685128-78-3;(R)-5-Benzyl-2,2,3-trimethylimidazolidin-4-one 2,2,2-trifluoroacetate;AKOS037651220;CS-16155;CS-0091443;D75144	218.141913	1.34069	positive	mcescaf	pluskal_nencka_mce_5001_C15_id
OAUQQDBWNOWDCB-WSDLNYQXSA-N	OAUQQDBWNOWDCB	Cc1c(Cl)ccc(OC(C)C(=O)NN=CCC(C)c2ccccc2)c1	Cc1c(Cl)ccc(OC(C)C(=O)N/N=C/CC(C)c2ccccc2)c1	2-(4-chloro-3-methylphenoxy)-N'-[(1E)-3-phenylbutylidene]propanehydrazide	2-(4-chloro-3-methylphenoxy)-N'-[(1E)-3-phenylbutylidene]propanehydrazide;MLS000537171;CHEMBL3189319;STK452157;AKOS003300702;AKOS022166743;SMR000159759;2-(4-chloro-3-methylphenoxy)-N'-(3-phenylbutylidene)propanohydrazide;Row158854	358.144806	4.1396900000000025	positive	mcescaf	pluskal_nencka_mce_5001_C15_id
PGBZORAISITZTF-UHFFFAOYSA-N	PGBZORAISITZTF	COc1c(OC)cc2C(=O)C(CC3CCNCC3)Cc2c1	COc1c(OC)cc2C(=O)C(CC3CCNCC3)Cc2c1	120014-30-4	"120014-30-4;5,6-Dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one;Desbenzyl donepezil;5,6-dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)-;5,6-Dimethoxy-2-piperidin-4-ylmethyl-indan-1-one;5,6-dimethoxy-2-(piperidin-4-yl)methylindan-1-one;Donepezil metabolite M4;D84X9FAD1Y;CHEMBL339630;5,6-Dimethoxy-2-((4-piperidyl)methyl)indan-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)indan-1-one;4-((5,6-Dimethoxy-1-oxoindan-2-yl)methyl)piperidine;5,6-Dimethoxy-2-((4-piperidinyl)methyl)-1-indanone;CHEMBL554887;UNII-D84X9FAD1Y;Acetoxytributyl-Tin;Acetoxytributyl-Stannane;DONEPEZIL (M4);(acetyloxy)tributyl-Stannane;Neu5Ac-Gal-beta1->1'Cer;SCHEMBL1114944;DTXSID80923182;CHEBI:174058;DONEPEZIL (METABOLITE M4);PGBZORAISITZTF-UHFFFAOYSA-N;Donepezil hydrochloride impurity, desbenzyl donepezil- [USP];VEA01430;N-Acetylneuraminyl-galactosylceramide;BDBM50029949;MFCD08460096;AKOS015919479;Neu5Ac-alpha2->3Gal-beta1->1'Cer;AC-8252;SB44042;AS-35345;PD065649;FT-0648863;(acetyloxy)(tributyl)stannane (ACD/Name 4.0);5,6-dimethoxy-2-(4-piperidinylmethyl)-1-indanone;J-004242;4-[(5,6-Dimethoxy-1-indanon-2-yl)methyl]piperidine;5,6-dimethoxy-2-(piperidin-4-yl-methyl)indan-1-one;Q27276238;alpha-Neu5Ac-(2right3)-beta-D-Gal-(1leftright1')-Cer;DONEPEZIL HYDROCHLORIDE IMPURITY A [EP IMPURITY];alpha-Neup5Ac-(2right3)-beta-D-Galp-(1leftright1')-Cer;5,6-dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one, AldrichCPR;""5,6-Dimethoxy-2-piperidin-4-ylmethyl-indan-1-one; hydrochloride"";DONEPEZIL HYDROCHLORIDE MONOHYDRATE IMPURITY A [EP IMPURITY];5,6-Dimethoxy-2-[(piperidin-4-yl)methyl]-2,3-dihydro-1H-inden-1-one;(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2right3)-beta-D-galactopyranoside;120013-39-0;5,6-Dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one hydrochloride;5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride;5,6-Dimethoxy-2-(4-piperidylmethyl)-1-indanone Hydrochloride;Desbenzyl Donepezil Hydrochloride;MFCD09033179;""5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;hydrochloride"";1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)-, hydrochloride (1:1);5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone, HCl;5,6-Dimethoxy-2-(piperidin-4-yl)methyl-indan-1-one HCL;2,3-Dihydro-5,6-dimethoxy-2-[(4-piperidinyl)methyl]indan-1-one Hydrochloride;5,6-dimethoxy-2-[(piperidin-4-yl)methyl]-2,3-dihydro-1H-inden-1-one hydrochloride;C17H24ClNO3;5,6-Dimethoxy-2-[(4-piperidyl)methyl]-1-indanone Hydrochloride;SCHEMBL4833887;AMY8992;DTXSID20561628;5,6-dimethoxy-2-(4-piperidylmethyl)indan-1-one hydrochloride;BCP08900;AKOS015846059;AC-6970;CS-W003576;GS-3114;SB41041;PD065648;SY031027;D3997;FT-0602055;EN300-7375533;Q-100097;Z1741968268;5,6-Dimethoxy-2-piperidin-4-ylmethyl-indan-1-one hydrochloride;5,6-Dimethoxy-2-(piperidin-4-yl)methylindan-1-one hydrochloride;2,3-dihydro-5,6-dimethoxyl-2-((piperidin-4-yl)methyl)inden-1-one HCl;5,6-DIMETHOXY-2-(PIPERIDIN-4-YLMETHYL)-2,3-DIHYDRO-1H-INDEN-1-ONE HCL;""2,3-Dihydro-5,6-dimethoxy-2-[(4-piperidinyl)methyl]indan-1-one Hydrochloride; Donepezil Hydrochloride Impurity A as Hydrochloride; Donepezil Impurity A as Hydrochloride"";""5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one hydrochloride;5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride"";5,6-Dimethoxy-2-[(piperidin-4-yl)methyl]-2,3-dihydro-1H-inden-1-one--hydrogen chloride (1/1)"	289.167794	1.41426	positive	mcescaf	pluskal_nencka_mce_5001_C16_id
LRTDHPDQLDCIJW-UHFFFAOYSA-N	LRTDHPDQLDCIJW	COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1	COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1	cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate	cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate;Oprea1_496851;Oprea1_794754;STK372427;AKOS000572136;AKOS021985701;CCG-104608;cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;EU-0002271;UNM000000514701;AG-690/10379053;SR-01000406099;SR-01000406099-1;CYCLOHEXYL 4-(3-CHLORO-4-HYDROXY-5-METHOXYPHENYL)-2-METHYL-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBOXYLATE;cyclohexyl 4-[3-chloro-4-hydroxy-5-(methyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate;Row123719	445.165601	3.918470000000003	both	mcescaf	pluskal_nencka_mce_5001_C16_id
DKJQWXHZBGORRW-UHFFFAOYSA-N	DKJQWXHZBGORRW	CC(C)(C)OC(=O)N1CCC(N2CCCCC2)C(F)(F)C1	CC(C)(C)OC(=O)N1CCC(N2CCCCC2)C(F)(F)C1	2101206-97-5	2101206-97-5;tert-Butyl 3',3'-difluoro-[1,4'-bipiperidine]-1'-carboxylate;[1,4'-Bipiperidine]-1'-carboxylic acid, 3',3'-difluoro-, 1,1-dimethylethyl ester;tert-butyl 3',3'-difluoro-1,4'-bipiperidine-1'-carboxylate;tert-butyl 3,3-difluoro-1,4-bipiperidine-1-carboxylate;DTXSID801134731;AKOS032946875;CS-16171;CS-0092691;D72110;tert-butyl 3,3-difluoro-4-piperidin-1-ylpiperidine-1-carboxylate	304.196235	3.1170000000000018	positive	mcescaf	pluskal_nencka_mce_5001_C16_id
CKRRUAXDGXHDRW-UHFFFAOYSA-N	CKRRUAXDGXHDRW	Cc1cc(C)nc(SCCS(=O)(=O)c2nc3ccccc3s2)n1	Cc1cc(C)nc(SCCS(=O)(=O)c2nc3ccccc3s2)n1	371119-16-3	371119-16-3;2-((2-((4,6-dimethylpyrimidin-2-yl)thio)ethyl)sulfonyl)benzo[d]thiazole;2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethylsulfonyl]-1,3-benzothiazole;2-({2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethyl}sulfonyl)-1,3-benzothiazole;2-{2-[(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYL]ETHANESULFONYL}-1,3-BENZOTHIAZOLE;IFLab1_005921;HMS1428N03;STK067492;AKOS000670160;IDI1_011324;AB00686062-01;AK-968/14002618;SR-01000489320;SR-01000489320-1;F1443-0935;Row153562	365.03264	2.5152800000000006	positive	mcescaf	pluskal_nencka_mce_5001_C16_id
QZMAWGZZPYFAAX-UHFFFAOYSA-N	QZMAWGZZPYFAAX	CNC(=O)c1nccc(OC2CCN(c3c4cc[nH]c4ncn3)C2)c1	CNC(=O)c1nccc(OC2CCN(c3c4cc[nH]c4ncn3)C2)c1	4-((1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)oxy)-N-methylpicolinamide	4-((1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)oxy)-N-methylpicolinamide;2223879-99-8;CS-0179825;E82209;Z1883388510	338.149124	0.0440499999999999	positive	mcescaf	pluskal_nencka_mce_5001_C16_id
UWWXTDHKJSHFMO-UHFFFAOYSA-N	UWWXTDHKJSHFMO	COC(=O)c1nc(-c2nc(N)ncc2)c2[nH]c3ccccc3c2c1	COC(=O)c1nc(-c2nc(N)ncc2)c2[nH]c3ccccc3c2c1	AT-417/43484907	AT-417/43484907;methyl 1-(2-amino-4-pyrimidinyl)-9H-beta-carboline-3-carboxylate;Row239160	319.106925	0.8697199999999996	both	mcescaf	pluskal_nencka_mce_5001_C16_id
YLWDRZMLYRIMNV-VIFPVBQESA-N	YLWDRZMLYRIMNV	CC(=O)NCC1CN(c2cc(F)c(I)cc2)C(=O)O1	CC(=O)NC[C@H]1CN(c2cc(F)c(I)cc2)C(=O)O1	149524-45-8	149524-45-8;(S)-N-[3-(3-FLUORO-4-IODO-PHENYL)-2-OXO-OXAZOLIDIN-5-YLMETHYL]-ACETAMIDE;(S)-N-((3-(3-FLUORO-4-IODOPHENYL)-2-OXOOXAZOLIDIN-5-YL)METHYL)ACETAMIDE;(S)-N-[3-(3-Fluoro-4-iodophenyl)-2-oxooxazolidin-5-ylmethyl]acetamide;N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ACETAMIDE,N-[[(5S)-3-(3-FLUORO-4-IODOPHENYL)-2-OXO-5-OXAZOLIDINYL]METHYL]-;(S)-N-[3-(3-Fluoro-4-iodophenyl)-2-oxo-oxazolidin-5-ylmethyl]acetamide;N-{[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide;N-{[(5S)-3-{3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide;YLWDRZMLYRIMNV-VIFPVBQESA-N;Acetamide, N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-5-oxazolidinyl]methyl]-;SCHEMBL1033023;DTXSID60459277;CS-M1500;MFCD09608095;AKOS015909773;AS-37734;FT-0770861;A910777;(S)-N-[[3-(3-fluoro-4-iodophenyl)-2-oxo-5-oxazolidinyl]methyl]acetamide;N-[3-(3-Fluoro-4-iodo-phenyl)-2-oxo-oxazolidin-5(S)-ylmethyl]-acetamide;(5S)-N-[3-(3-fluoro-4-iodo-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide;(S)(-)-N-[[3-[4-iodo-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl] acetamide;(S)-(-)-N-[[3-[4-iodo-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide;N-{[(5S)-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide	377.987668	1.51099	negative	mcescaf	pluskal_nencka_mce_5001_C16_id
VSXFWRNNVUDVKJ-DHRITJCHSA-N	VSXFWRNNVUDVKJ	CCOc1cccc(NC(=O)C2CC(=O)N=C(NN=C(C)c3ccc(Cl)cc3)S2)c1	CCOc1cccc(NC(=O)C2CC(=O)N=C(N/N=C(\C)c3ccc(Cl)cc3)S2)c1	Row140897	Row140897	444.102289	3.181370000000001	both	mcescaf	pluskal_nencka_mce_5001_C16_id
JEQGBWWBXOGYMZ-UHFFFAOYSA-N	JEQGBWWBXOGYMZ	O=C(NC1(c2ccc(Br)cc2)CC1)OCc1ccccc1	O=C(NC1(c2ccc(Br)cc2)CC1)OCc1ccccc1	1187386-06-6	1187386-06-6;Benzyl (1-(4-bromophenyl)cyclopropyl)carbamate;BENZYL 1-(4-BROMOPHENYL)CYCLOPROPYLCARBAMATE;benzyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;Benzyl [1-(4-bromophenyl)cyclopropyl]carbamate;BENZYL(1-(4-BROMOPHENYL)CYCLOPROPYL)CARBAMATE;DTXSID10675203;BCP08603;MFCD12546527;AKOS015835659;AM85191;SB83423;DS-17142;CS-0040986;F30044;EN300-7380174;A892968;Carbamic acid, N-[1-(4-bromophenyl)cyclopropyl]-, phenylmethyl ester	345.036441	4.255180000000003	missing	mcescaf	pluskal_nencka_mce_5001_C17_id
SPGWDSRXEQHWPK-UHFFFAOYSA-N	SPGWDSRXEQHWPK	c1ccc(N=c2scc(-c3ccccc3)n2Cc2cnccc2)cc1	c1ccc(N=c2scc(-c3ccccc3)n2Cc2cnccc2)cc1	381171-69-3	381171-69-3;N-[(2E)-4-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2(3H)-ylidene]aniline;N,4-diphenyl-3-(pyridin-3-ylmethyl)-2,3-dihydro-1,3-thiazol-2-imine;N,4-diphenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine;N,4-diphenyl-3-[(pyridin-3-yl)methyl]-2,3-dihydro-1,3-thiazol-2-imine;(Z)-N-(4-phenyl-3-(pyridin-3-ylmethyl)thiazol-2(3H)-ylidene)aniline;Oprea1_774871;STK823525;AKOS001283242;AKOS034472282;EN300-25535;AF-399/15032582;SR-01000473880;SR-01000473880-1;Z57103051;F0856-0158;(2Z)-N,4-DIPHENYL-3-[(PYRIDIN-3-YL)METHYL]-2,3-DIHYDRO-1,3-THIAZOL-2-IMINE;N-[(2Z)-4-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2(3H)-ylidene]aniline;N-phenyl-N-(4-phenyl-3-(3-pyridinylmethyl)-1,3-thiazol-2(3H)-ylidene)amine;Row110580	343.114319	4.976850000000004	positive	mcescaf	pluskal_nencka_mce_5001_C17_id
XZLPTWHRIFSOOU-UHFFFAOYSA-N	XZLPTWHRIFSOOU	COCCNS(=O)(=O)c1c2ccncc2ccc1	COCCNS(=O)(=O)c1c2ccncc2ccc1	N-(2-methoxyethyl)isoquinoline-5-sulfonamide	"N-(2-methoxyethyl)isoquinoline-5-sulfonamide;1049545-87-0;AKOS009609128;SR-01000910798;SR-01000910798-1;F2135-0759;1216878-94-2;Row75078;N-(2-methoxyethyl)isoquinoline-5-sulfonamide hydrochloride;AKOS026681756;F2457-0049;""N-(2-methoxyethyl)isoquinoline-5-sulfonamide;hydrochloride"""	266.072513	0.6230699999999996	both	mcescaf	pluskal_nencka_mce_5001_C17_id
HNAYXCYPZAVRKD-UHFFFAOYSA-N	HNAYXCYPZAVRKD	Cc1ccc(C)n1CCC(=O)Nc1cc2c(cc1)n(C)c(CO)n2	Cc1ccc(C)n1CCC(=O)Nc1cc2c(cc1)n(C)c(CO)n2	3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-[2-(hydroxymethyl)-1-methyl-1H-benzimidazol-5-yl]propanamide	3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-[2-(hydroxymethyl)-1-methyl-1H-benzimidazol-5-yl]propanamide;STL490997;AKOS032421143;AO-022/43513645;3-(2,5-dimethylpyrrol-1-yl)-N-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]propanamide;3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(2-(hydroxymethyl)-1-methyl-1H-benzo[d]imidazol-5-yl)propanamide;Row194473	326.174276	1.5395799999999995	missing	mcescaf	pluskal_nencka_mce_5001_C17_id
KVSRIVIUOVLYST-UHFFFAOYSA-N	KVSRIVIUOVLYST	COc1cc2c(cc1)sc(N(CC1CCCO1)C(=O)c1noc(C)c1)n2	COc1cc2c(cc1)sc(N(CC1CCCO1)C(=O)c1noc(C)c1)n2	946274-75-5	946274-75-5;N-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-[(oxolan-2-yl)methyl]-1,2-oxazole-3-carboxamide;AKOS024649270;F2450-0579;N-(5-methoxybenzo[d]thiazol-2-yl)-5-methyl-N-((tetrahydrofuran-2-yl)methyl)isoxazole-3-carboxamide;Row80221	373.109627	2.04626	positive	mcescaf	pluskal_nencka_mce_5001_C17_id
IKZZTGNDLOJGKY-UHFFFAOYSA-N	IKZZTGNDLOJGKY	CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1	CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1	ETHYL 5-(2-METHOXYNAPHTHALEN-1-YL)-3-OXO-7-PROPYL-2H,3H,5H-[1,3]THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLATE	ETHYL 5-(2-METHOXYNAPHTHALEN-1-YL)-3-OXO-7-PROPYL-2H,3H,5H-[1,3]THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLATE;AM-879/14775206;AKOS000286609;AKOS021995262;ethyl 5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;ethyl 5-(2-methoxy-1-naphthyl)-3-oxo-7-propyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;ethyl 5-[2-(methyloxy)naphthalen-1-yl]-3-oxo-7-propyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;Row164861	424.145678	3.506260000000003	positive	mcescaf	pluskal_nencka_mce_5001_C17_id
CJRRILXBSCRHKN-UHFFFAOYSA-N	CJRRILXBSCRHKN	Brc1cc(-c2ccccn2)nc(-c2ccccn2)c1	Brc1cc(-c2ccccn2)nc(-c2ccccn2)c1	4'-Bromo-2,2':6',2''-terpyridine	"4'-Bromo-2,2':6',2''-terpyridine;149817-62-9;4-bromo-2,6-dipyridin-2-ylpyridine;2,2':6',2''-Terpyridine, 4'-bromo-;4/'-Bromo-2,2/':6/',2/'/'-terpyridine;SCHEMBL2138914;DTXSID80442565;CJRRILXBSCRHKN-UHFFFAOYSA-N;SMSSF-0625123;BCP12658;MFCD06796965;4'-Bromo-2,2'6'2''-terpyridine;4-bromo-2,6-bis(2-pyridyl)pyridine;AKOS015914729;CS-W004593;""4'-bromo-2,2';6',2''-terpyridine"";AMS_CNC_ID-1762324797;AC-31275;DS-16236;4'-Bromo-alpha,alpha',alpha''-tripyridyl;B3219;FT-0697723;W11429;A853884;J-400559"	311.005809	3.208060000000001	positive	mcescaf	pluskal_nencka_mce_5001_C17_id
WPNGYBIYNFNRNA-UHFFFAOYSA-N	WPNGYBIYNFNRNA	O=S(=O)(c1ccc(N=Cc2ccc(Br)s2)cc1)N1CCCCC1	O=S(=O)(c1ccc(N=Cc2ccc(Br)s2)cc1)N1CCCCC1	N-[(5-bromo-2-thienyl)methylene]-N-[4-(1-piperidinylsulfonyl)phenyl]amine	N-[(5-bromo-2-thienyl)methylene]-N-[4-(1-piperidinylsulfonyl)phenyl]amine;STK073510;1-(5-bromothiophen-2-yl)-N-(4-piperidin-1-ylsulfonylphenyl)methanimine;AKOS000487864;AN-329/40439835;N-[(E)-(5-bromothiophen-2-yl)methylidene]-4-(piperidin-1-ylsulfonyl)aniline;Row168567	411.991482	3.892470000000003	missing	mcescaf	pluskal_nencka_mce_5001_C17_id
YJUTXCZXRFLVQL-UHFFFAOYSA-N	YJUTXCZXRFLVQL	CCOC(=O)c1c(C)n2c(SCC(=O)c3cccs3)nnc2s1	CCOC(=O)c1c(C)n2c(SCC(=O)c3cccs3)nnc2s1	ethyl 5-methyl-3-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate	ethyl 5-methyl-3-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate;AO-476/43407395;ethyl 5-methyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate;Row204756	367.011904	2.8260700000000014	positive	mcescaf	pluskal_nencka_mce_5001_C18_id
YMOOENUCSFYUGU-UHFFFAOYSA-N	YMOOENUCSFYUGU	O=S(=O)(c1ccccc1)N1CCCSCC1CN1CCCC1	O=S(=O)(c1ccccc1)N1CCCSCC1CN1CCCC1	1421491-48-6	1421491-48-6;4-(phenylsulfonyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane;4-(benzenesulfonyl)-3-[(pyrrolidin-1-yl)methyl]-1,4-thiazepane;4-(BENZENESULFONYL)-3-(PYRROLIDIN-1-YLMETHYL)-1,4-THIAZEPANE;F6400-0738;AKOS024553529;VU0546822-1;Row68867	340.12792	2.17059	positive	mcescaf	pluskal_nencka_mce_5001_C18_id
LWXWKPAZKMJLBV-UHFFFAOYSA-N	LWXWKPAZKMJLBV	c1ccc2cc(CN3CCN(c4ncncc4)CC3)ccc2c1	c1ccc2cc(CN3CCN(c4ncncc4)CC3)ccc2c1	4-{4-[(naphthalen-2-yl)methyl]piperazin-1-yl}pyrimidine	4-{4-[(naphthalen-2-yl)methyl]piperazin-1-yl}pyrimidine;2640893-40-7;AKOS040709619;F6619-5643;Row103192	304.168797	2.08826	positive	mcescaf	pluskal_nencka_mce_5001_C18_id
MYHCNGGUPXHGNB-UHFFFAOYSA-N	MYHCNGGUPXHGNB	COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	1786247-87-7	1786247-87-7;AKOS022193270;methyl 2-{3-methyl-8-[(morpholin-4-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}propanoate;Row73421	351.154269	0.3061500000000011	positive	mcescaf	pluskal_nencka_mce_5001_C18_id
FJGZAPWATMCVRC-UHFFFAOYSA-N	FJGZAPWATMCVRC	COc1c(OC)cc(CNc2nc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)cc1	COc1c(OC)cc(CNc2nc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)cc1	AT-417/43484744	AT-417/43484744;4-amino-6-(4-chlorophenyl)-2-[(3,4-dimethoxybenzyl)amino]-5-pyrimidinecarbonitrile;Row239097	395.114902	1.7047	both	mcescaf	pluskal_nencka_mce_5001_C18_id
OHBSUOZIQSWOGC-UHFFFAOYSA-N	OHBSUOZIQSWOGC	COC(=O)C(C)Sc1nn2c(-c3ccc(Cl)cc3)nnc2cc1	COC(=O)C(C)Sc1nn2c(-c3ccc(Cl)cc3)nnc2cc1	852373-60-5	852373-60-5;methyl 2-((3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)propanoate;methyl 2-{[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}propanoate;methyl 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate;CCG-31758;AKOS024595166;SR-01000135321;SR-01000135321-1;F0676-0226;Row88900	348.044774	2.3960600000000003	positive	mcescaf	pluskal_nencka_mce_5001_C18_id
RLMAMZQDDXZPFJ-UHFFFAOYSA-N	RLMAMZQDDXZPFJ	CCN1CCC2(CC1)OCCN2C(=O)c1cc(Cl)c(OC)cc1	CCN1CCC2(CC1)OCCN2C(=O)c1cc(Cl)c(OC)cc1	CHEMBL3547983	CHEMBL3547983;STK638601;AKOS005570156;4-(3-chloro-4-methoxybenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane;(3-chloro-4-methoxyphenyl)(8-ethyl-1-oxa-4,8-diazaspiro[4.5]dec-4-yl)methanone;(3-chloro-4-methoxyphenyl)-(8-ethyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;Row235201	338.13972	2.11588	positive	mcescaf	pluskal_nencka_mce_5001_C18_id
PAMDZGORKBJJKQ-UHFFFAOYSA-N	PAMDZGORKBJJKQ	COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C	COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C	1428356-93-7	1428356-93-7;3-(4-fluorobenzyl)-1-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione;3-[(4-FLUOROPHENYL)METHYL]-1-[(4-METHOXY-3,5-DIMETHYLPYRIDIN-2-YL)METHYL]THIENO[3,2-D]PYRIMIDINE-2,4-DIONE;AKOS024554456;VU0547553-1;F6411-2807;Row88448	425.120941	4.170950000000003	positive	mcescaf	pluskal_nencka_mce_5001_C18_id
VCCDNVYIMBOBKQ-UHFFFAOYSA-N	VCCDNVYIMBOBKQ	O=C(Cn1c2c(CCCC2)c(=O)n2ncnc12)c1ccc(Br)cc1	O=C(Cn1c2c(CCCC2)c(=O)n2ncnc12)c1ccc(Br)cc1	4-[2-(4-bromophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one	4-[2-(4-bromophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one;AO-476/40921644;4-[2-(4-bromophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one;Row203747	386.037838	2.9367500000000017	both	mcescaf	pluskal_nencka_mce_5001_C19_id
OQEUENBRVOJYAE-HYARGMPZSA-N	OQEUENBRVOJYAE	CC(C)(C=NNC(=O)CSc1nc2ccccc2cc1)CN1CCCCC1=O	CC(C)(/C=N/NC(=O)CSc1nc2ccccc2cc1)CN1CCCCC1=O	N'-[2,2-dimethyl-3-(2-oxo-1-piperidinyl)propylidene]-2-(2-quinolinylsulfanyl)acetohydrazide	N'-[2,2-dimethyl-3-(2-oxo-1-piperidinyl)propylidene]-2-(2-quinolinylsulfanyl)acetohydrazide;N-[(E)-[2,2-dimethyl-3-(2-oxopiperidin-1-yl)propylidene]amino]-2-quinolin-2-ylsulfanylacetamide;Row117024	398.177647	2.9311700000000016	both	mcescaf	pluskal_nencka_mce_5001_C19_id
MZBFOUCULYZBCZ-FOKLQQMPSA-N	MZBFOUCULYZBCZ	CC(=NNC(=O)c1c(Cl)c(C)nn1C)c1cc2c(cc1)Sc1ccccc1N2	C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cc2c(cc1)Sc1ccccc1N2	4-chloro-1,3-dimethyl-N'-[1-(10H-phenothiazin-2-yl)ethylidene]-1H-pyrazole-5-carbohydrazide	4-chloro-1,3-dimethyl-N'-[1-(10H-phenothiazin-2-yl)ethylidene]-1H-pyrazole-5-carbohydrazide;STK453120;AKOS003294566;AK-968/15607108;4-chloro-1,3-dimethyl-N'-[(1E)-1-(10H-phenothiazin-2-yl)ethylidene]-1H-pyrazole-5-carbohydrazide;4-chloro-2,5-dimethyl-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]pyrazole-3-carboxamide;Row156145	411.092059	3.602750000000002	both	mcescaf	pluskal_nencka_mce_5001_C19_id
KQFAPXWJIDUKNN-UHFFFAOYSA-N	KQFAPXWJIDUKNN	CCCOc1ccccc1N1C(=O)CC(N2CCOCC2)C1=O	CCCOc1ccccc1N1C(=O)CC(N2CCOCC2)C1=O	3-(4-morpholinyl)-1-(2-propoxyphenyl)-2,5-pyrrolidinedione	3-(4-morpholinyl)-1-(2-propoxyphenyl)-2,5-pyrrolidinedione;MLS000105973;CHEMBL1349841;3-morpholin-4-yl-1-(2-propoxyphenyl)pyrrolidine-2,5-dione;HMS2413F10;SMR000102947;AB00080795-01;AF-399/34136056;Row111339	318.157957	0.5964800000000001	positive	mcescaf	pluskal_nencka_mce_5001_C19_id
HLPQAAFPDJGOGL-UHFFFAOYSA-N	HLPQAAFPDJGOGL	COc1ccc(-c2ncc(C(=O)Nc3c(OC)cc(OC)cc3)c(-c3ccncc3)n2)cc1	COc1ccc(-c2ncc(C(=O)Nc3c(OC)cc(OC)cc3)c(-c3ccncc3)n2)cc1	N-(2,4-DIMETHOXYPHENYL)-2-(4-METHOXYPHENYL)-4-(PYRIDIN-4-YL)PYRIMIDINE-5-CARBOXAMIDE	N-(2,4-DIMETHOXYPHENYL)-2-(4-METHOXYPHENYL)-4-(PYRIDIN-4-YL)PYRIMIDINE-5-CARBOXAMIDE;AKOS021834039	442.164105	1.90111	both	mcescaf	pluskal_nencka_mce_5001_C19_id
GMONYMGLEFPUMI-UHFFFAOYSA-N	GMONYMGLEFPUMI	Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1	Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1	1448050-14-3	1448050-14-3;N-(furan-2-ylmethyl)-1-methyl-N-(2-(thiophen-2-yl)ethyl)-1H-imidazole-4-sulfonamide;N-(furan-2-ylmethyl)-1-methyl-N-(2-thiophen-2-ylethyl)imidazole-4-sulfonamide;N-[(furan-2-yl)methyl]-1-methyl-N-[2-(thiophen-2-yl)ethyl]-1H-imidazole-4-sulfonamide;AKOS024558932;F6436-0335;Row86864	351.071133	2.29077	positive	mcescaf	pluskal_nencka_mce_5001_C19_id
BSFYYMMRXHJHNV-UHFFFAOYSA-N	BSFYYMMRXHJHNV	Cc1cc(N2C(=O)N(Cc3nnc(-c4ccc(F)cc4)o3)c3ccccc3S2(=O)=O)c(C)cc1	Cc1cc(N2C(=O)N(Cc3nnc(-c4ccc(F)cc4)o3)c3ccccc3S2(=O)=O)c(C)cc1	2-(2,5-dimethylphenyl)-4-{[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydro-2H-1??,2,4-benzothiadiazine-1,1,3-trione	2-(2,5-dimethylphenyl)-4-{[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydro-2H-1??,2,4-benzothiadiazine-1,1,3-trione;2640977-97-3;AKOS040727891;F6782-4912;2-(2,5-dimethylphenyl)-4-{[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydro-2H-1lambda,2,4-benzothiadiazine-1,1,3-trione;Row103851	478.111104	3.4146600000000022	positive	mcescaf	pluskal_nencka_mce_5001_C19_id
HDLJVNWBVNRQKI-UHFFFAOYSA-N	HDLJVNWBVNRQKI	O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1	O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1	1797318-32-1	1797318-32-1;N-cyclopropyl-2-((difluoromethyl)sulfonyl)-N-(2-(thiophen-2-yl)ethyl)benzamide;N-cyclopropyl-2-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)benzamide;N-cyclopropyl-2-difluoromethanesulfonyl-N-[2-(thiophen-2-yl)ethyl]benzamide;AKOS024559591;F6436-1955;Row73022	385.061792	3.374270000000002	positive	mcescaf	pluskal_nencka_mce_5001_C19_id
ILRHIQGARYHDPO-UHFFFAOYSA-N	ILRHIQGARYHDPO	COc1cccc(N2CC3CC2CN3C(=O)OC(C)(C)C)c1	COc1cccc(N2CC3CC2CN3C(=O)OC(C)(C)C)c1	AKOS000278115	AKOS000278115;AKOS040764373;AU-059/43517531;tert-butyl 5-(3-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;Row239679	304.178693	2.05018	positive	mcescaf	pluskal_nencka_mce_5001_C20_id
ITOJSSZNFNNLGQ-UHFFFAOYSA-N	ITOJSSZNFNNLGQ	COc1c(O)ccc(-c2c(Nc3cc4c(cc3)OCCO4)n3c(C)cccc3n2)c1	COc1c(O)ccc(-c2c(Nc3cc4c(cc3)OCCO4)n3c(C)cccc3n2)c1	4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenol	4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenol;SCHEMBL2250222;CHEMBL1527650;HMS1825F17;STK228212;AKOS001843975;NCGC00108918-01;AT-057/43486415;C488-1151;4-{3-[(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)AMINO]-5-METHYLIMIDAZO[1,2-A]PYRIDIN-2-YL}-2-METHOXYPHENOL	403.153206	1.2789199999999992	positive	mcescaf	pluskal_nencka_mce_5001_C20_id
OUMALKZJXAYAGD-UHFFFAOYSA-N	OUMALKZJXAYAGD	CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1	CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1	AKOS003387795	AKOS003387795;N-(4-cyanophenyl)-2-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]benzamide;N-(4-cyanophenyl)-2-{2-[(2-ethyl-6-methylphenyl)amino]-2-oxoethoxy}benzamide;Row195921	413.173942	3.2564300000000017	both	mcescaf	pluskal_nencka_mce_5001_C20_id
YJHDLYPLHDJBCG-UHFFFAOYSA-N	YJHDLYPLHDJBCG	CCOc1c(OCC)cc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1	CCOc1c(OCC)cc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1	N-[2-(3,4-DIETHOXYPHENYL)ETHYL]-1,5-DIMETHYL-4-(PYRROLIDINE-1-SULFONYL)-1H-PYRROLE-2-CARBOXAMIDE	N-[2-(3,4-DIETHOXYPHENYL)ETHYL]-1,5-DIMETHYL-4-(PYRROLIDINE-1-SULFONYL)-1H-PYRROLE-2-CARBOXAMIDE;AKOS021867020	463.214092	1.6909600000000002	both	mcescaf	pluskal_nencka_mce_5001_C20_id
BTUGLYFVTAAHPO-UHFFFAOYSA-N	BTUGLYFVTAAHPO	COC(=O)c1ccc(Cn2nc(C3CC3)c3c(c2=O)n(-c2ccc(F)cc2)nc3)o1	COC(=O)c1ccc(Cn2nc(C3CC3)c3c(c2=O)n(-c2ccc(F)cc2)nc3)o1	1105238-01-4	1105238-01-4;methyl 5-((4-cyclopropyl-1-(4-fluorophenyl)-7-oxo-1H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)methyl)furan-2-carboxylate;methyl 5-[[4-cyclopropyl-1-(4-fluorophenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]methyl]furan-2-carboxylate;methyl 5-{[4-cyclopropyl-1-(4-fluorophenyl)-7-oxo-1H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]methyl}furan-2-carboxylate;AKOS024649923;F2459-1630;Row90485	408.123383	3.143930000000002	positive	mcescaf	pluskal_nencka_mce_5001_C20_id
ICZBPRXGBBZFFH-UHFFFAOYSA-N	ICZBPRXGBBZFFH	CCC(CC)NC(=O)CCC1CCN(c2ncnc(NC3CC3)c2)CC1	CCC(CC)NC(=O)CCC1CCN(c2ncnc(NC3CC3)c2)CC1	3-{1-[6-(CYCLOPROPYLAMINO)PYRIMIDIN-4-YL]PIPERIDIN-4-YL}-N-(PENTAN-3-YL)PROPANAMIDE	3-{1-[6-(CYCLOPROPYLAMINO)PYRIMIDIN-4-YL]PIPERIDIN-4-YL}-N-(PENTAN-3-YL)PROPANAMIDE;AKOS021774317	359.268511	2.5910800000000007	both	mcescaf	pluskal_nencka_mce_5001_C20_id
TZNBTMCEMLXYEM-ZDUSSCGKSA-N	TZNBTMCEMLXYEM	CC(C)(C)OC(=O)N1C(=O)CCC1C(=O)OCc1ccccc1	CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1	113400-36-5	113400-36-5;Boc-Pyr-Obzl;(S)-2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate;Boc-L-Pyroglutamic acid benzyl ester;2-O-benzyl 1-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;2-BENZYL 1-TERT-BUTYL (2S)-5-OXOPYRROLIDINE-1,2-DICARBOXYLATE;1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester, (2S)-;2-benzyl 1-(tert-butyl) (S)-5-oxopyrrolidine-1,2-dicarboxylate;MFCD04115781;Boc-pyroglutamic acid benzyl ester;N-Boc-L-pyroglutamic acid benzyl ester;benzyl N-boc-l-pyroglutamate;SCHEMBL842288;CHEMBL4986595;DTXSID40429019;TZNBTMCEMLXYEM-ZDUSSCGKSA-N;AMY25338;BCP11762;AKOS015892814;DS-14429;Benzyl N-tert-butoxycarbonyl-5-oxoprolinate;CS-0013195;EN300-136952;Benzyl N-tert-butoxycarbonyl-(2S)-pyroglutamate;A850867;Benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate;Benzyl (S)-1-Boc-5-oxopyrrolidine-2-carboxylate;J-519913;Z1508685560;2-benzyl 1-tert-butyl(2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)5-oxo-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester;(S)-5-oxo-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester	319.141973	2.601190000000001	missing	mcescaf	pluskal_nencka_mce_5001_C20_id
UVAHMTDZARCXIG-YDZHTSKRSA-N	UVAHMTDZARCXIG	COc1c(NC(=O)CC(C)=NNC(=O)C(C)C)cc2oc3ccccc3c2c1	COc1c(NC(=O)C/C(C)=N/NC(=O)C(C)C)cc2oc3ccccc3c2c1	3-(isobutyrylhydrazono)-N-(2-methoxydibenzo[b,d]furan-3-yl)butanamide	3-(isobutyrylhydrazono)-N-(2-methoxydibenzo[b,d]furan-3-yl)butanamide;STK117219;AKOS000615337;AG-690/09571002;(3E)-N-(2-methoxydibenzofuran-3-yl)-3-(2-methylpropanoylhydrazinylidene)butanamide;(3E)-N-(2-methoxydibenzo[b,d]furan-3-yl)-3-[2-(2-methylpropanoyl)hydrazinylidene]butanamide;Row123238	381.168856	2.37144	positive	mcescaf	pluskal_nencka_mce_5001_C20_id
DQPCXBYZCBMZDP-UHFFFAOYSA-N	DQPCXBYZCBMZDP	COC(=O)c1cc2c(I)[nH]nc2nc1	COC(=O)c1cc2c(I)[nH]nc2nc1	METHYL 3-IODO-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE	METHYL 3-IODO-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE;1221288-25-0;MFCD17015947;methyl 3-iodo-2H-pyrazolo[3,4-b]pyridine-5-carboxylate;Methyl 3-iodo-1H-pyrazolo-[3,4-b]pyridine-5-carboxylate;1H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid, 3-iodo-, methyl ester;SCHEMBL19208834;WYB28825;AKOS025290800;PB31851;AS-33573;SY098372;CS-0049083;A891210;METHYL3-IODO-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE	302.950474	0.8659699999999999	both	mcescaf	pluskal_nencka_mce_5001_C21_id
HAMWXRKBIYUOOB-UHFFFAOYSA-N	HAMWXRKBIYUOOB	CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O	CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O	AE-641/08275046	AE-641/08275046;ethyl 4-hydroxy-2-methyl-6-oxo-5-(phenylsulfanyl)-1,6-dihydro-3-pyridinecarboxylate;Row106740	305.072179	2.828860000000001	both	mcescaf	pluskal_nencka_mce_5001_C21_id
RDQPTRWUBKZZFJ-UHFFFAOYSA-N	RDQPTRWUBKZZFJ	Cc1c(Br)c(=O)[nH]c(=O)n1Cc1c(C(F)(F)F)cccc1F	Cc1c(Br)c(=O)[nH]c(=O)n1Cc1c(C(F)(F)F)cccc1F	830346-48-0	830346-48-0;5-bromo-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione;5-Bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione;5-bromo-1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1H-pyrimidine-2,4-dione;K6ZVL4B7JA;5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1H,3H)-dione;5-Bromo-1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1H-pyrimidine-2,4-dione;MFCD12546646;5-bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-4-hydroxy-6-methylpyrimidin-2(1H)-one;5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione;2,4(1H,3H)-Pyrimidinedione, 5-bromo-1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-;2,4(1H,3H)-Pyrimidinedione, 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-;5-Bromo-1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione;5-Bromo-1-([2-fluoro-6-(trifluoromethyl)phenyl]methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione;Elagolix Impurity 8;UNII-K6ZVL4B7JA;C13H9BrF4N2O2;SCHEMBL1740707;AMY16500;AKOS025404694;SB17979;2,4(1H,3H)-Pyrimidinedione,5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-;AC-31343;AS-36700;SY099629;CS-0050652;5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2.4(1H,3H)-dione	379.978353	4.449370000000002	missing	mcescaf	pluskal_nencka_mce_5001_C21_id
XQSPACMEHLOYFG-YDZHTSKRSA-N	XQSPACMEHLOYFG	N#Cc1c(N=Cc2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2	N#Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2	4-(2-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)imino]methyl}-1H-pyrrol-1-yl)benzenesulfonamide	4-(2-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)imino]methyl}-1H-pyrrol-1-yl)benzenesulfonamide;HMS1479D19;AKOS000113412;AN-465/15153029;4-(2-{[(3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL)IMINO]METHYL}-1H-PYRROL-1-YL)-1-BENZENESULFONAMIDE;4-[2-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide;Row176979	410.087118	2.789810000000002	both	mcescaf	pluskal_nencka_mce_5001_C21_id
TWRUFMLJKZXBRI-UHFFFAOYSA-N	TWRUFMLJKZXBRI	CCOC(=O)c1c(C)n(C)c(-c2c(C(=O)O)ccc(Cl)c2)c1	CCOC(=O)c1c(C)n(C)c(-c2c(C(=O)O)ccc(Cl)c2)c1	4-Chloro-2-(4-(ethoxycarbonyl)-1,5-dimethyl-1H-pyrrol-2-yl)benzoic acid	4-Chloro-2-(4-(ethoxycarbonyl)-1,5-dimethyl-1H-pyrrol-2-yl)benzoic acid;1644543-61-2;SCHEMBL16412252;CS-0173139;E82136	321.076786	2.9846700000000013	both	mcescaf	pluskal_nencka_mce_5001_C21_id
DUWXFCRCQGCZDQ-UHFFFAOYSA-N	DUWXFCRCQGCZDQ	CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1	CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1	isobutyl 6-(2,4-dichlorophenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate	isobutyl 6-(2,4-dichlorophenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;STK812949;AKOS001685858;AKOS016067993;2-methylpropyl 6-(2,4-dichlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;AF-399/41899108;2-METHYLPROPYL 6-(2,4-DICHLOROPHENYL)-8-METHYL-4-OXO-2H,3H,4H,6H-PYRIMIDO[2,1-B][1,3]THIAZINE-7-CARBOXYLATE;2-methylpropyl 6-(2,4-dichlorophenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;Row112653	426.057169	4.788090000000005	positive	mcescaf	pluskal_nencka_mce_5001_C21_id
HTSSHGIUFWTNLG-YDZHTSKRSA-N	HTSSHGIUFWTNLG	COc1c(OC)cc(CC(=O)NN=Cc2c(Cl)n(-c3ccccc3)nc2C)cc1	COc1c(OC)cc(CC(=O)N/N=C/c2c(Cl)n(-c3ccccc3)nc2C)cc1	383894-40-4	383894-40-4;N'-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2-(3,4-dimethoxyphenyl)acetohydrazide;N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide;STK745322;AKOS005527329;AK-778/15233016;N'-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-(3,4-dimethoxyphenyl)acetohydrazide;Row143200	412.130218	2.2651600000000007	both	mcescaf	pluskal_nencka_mce_5001_C21_id
ICDXZSWVVOXLRX-UHFFFAOYSA-N	ICDXZSWVVOXLRX	CS(=O)(=O)c1cc2c(cc1)nc(NC(=O)c1cccc(Cn3cc(Cl)cn3)c1)s2	CS(=O)(=O)c1cc2c(cc1)nc(NC(=O)c1cccc(Cn3cc(Cl)cn3)c1)s2	3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]benzamide	3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]benzamide;Oprea1_619072;STK316785;AKOS003993541;3-[(4-chloropyrazol-1-yl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;AK-968/40732022;3-[(4-CHLORO-1H-PYRAZOL-1-YL)METHYL]-N~1~-[6-(METHYLSULFONYL)-1,3-BENZOTHIAZOL-2-YL]BENZAMIDE;Row159091	446.02741	2.823840000000001	both	mcescaf	pluskal_nencka_mce_5001_C21_id
PVIAPBJNYAKFGL-UHFFFAOYSA-N	PVIAPBJNYAKFGL	Cc1c(S(=O)(=O)NCc2ccccc2F)c(C)c(-c2nnc(C3CCC3)o2)[nH]1	Cc1c(S(=O)(=O)NCc2ccccc2F)c(C)c(-c2nnc(C3CCC3)o2)[nH]1	5-(5-CYCLOBUTYL-1,3,4-OXADIAZOL-2-YL)-N-[(2-FLUOROPHENYL)METHYL]-2,4-DIMETHYL-1H-PYRROLE-3-SULFONAMIDE	5-(5-CYCLOBUTYL-1,3,4-OXADIAZOL-2-YL)-N-[(2-FLUOROPHENYL)METHYL]-2,4-DIMETHYL-1H-PYRROLE-3-SULFONAMIDE;AKOS021876647	404.13184	2.859770000000001	both	mcescaf	pluskal_nencka_mce_5001_C22_id
CMIKFFCOVPQUFC-UHFFFAOYSA-N	CMIKFFCOVPQUFC	CSc1ncc(C)c(OCC2CCN(C3CCN(C(C)C)C3=O)CC2)n1	CSc1ncc(C)c(OCC2CCN(C3CCN(C(C)C)C3=O)CC2)n1	3-[4-({[5-methyl-2-(methylsulfanyl)pyrimidin-4-yl]oxy}methyl)piperidin-1-yl]-1-(propan-2-yl)pyrrolidin-2-one	3-[4-({[5-methyl-2-(methylsulfanyl)pyrimidin-4-yl]oxy}methyl)piperidin-1-yl]-1-(propan-2-yl)pyrrolidin-2-one;2640814-49-7;AKOS040731462;F6795-5559;Row63316	378.208947	1.98189	positive	mcescaf	pluskal_nencka_mce_5001_C22_id
MIYSWCGJEOTEKT-UHFFFAOYSA-N	MIYSWCGJEOTEKT	Brc1cc2c(cc1)OC1(CCNCC1)CC2	Brc1cc2c(cc1)OC1(CCNCC1)CC2	945722-86-1	"945722-86-1;6-BROMOSPIRO[CHROMAN-2,4'-PIPERIDINE];6-BROMO-3,4-DIHYDROSPIRO[1-BENZOPYRAN-2,4'-PIPERIDINE];SCHEMBL5321592;AKOS015969460;MB07607;6-Bromospiro[chromane-2,4'-piperidine];CS-0265945;EN300-299403;6-bromospiro[3,4-dihydrochromene-2,4'-piperidine];1955532-03-2;6-Bromospiro[chromane-2,4'-piperidine] hydrochloride;6-bromo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine] hydrochloride;""6-bromospiro[3,4-dihydrochromene-2,4'-piperidine];hydrochloride"";AKOS026746372;AS-83964;CS-0188833;E82304;EN300-299768;F2147-2917;6-bromo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]hydrochloride"	281.041526	2.3791800000000007	positive	mcescaf	pluskal_nencka_mce_5001_C22_id
BOERWGCUBYWSNU-UHFFFAOYSA-N	BOERWGCUBYWSNU	COc1c(Nc2nc(SC)ncc2C)cc(NC(C)=O)cc1	COc1c(Nc2nc(SC)ncc2C)cc(NC(C)=O)cc1	N-(4-methoxy-3-{[5-methyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}phenyl)acetamide	N-(4-methoxy-3-{[5-methyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}phenyl)acetamide;2640935-96-0;AKOS040731517;F6796-0081;Row69621	318.115047	1.4505599999999996	both	mcescaf	pluskal_nencka_mce_5001_C22_id
ZXYNOALDDLZUJI-UHFFFAOYSA-N	ZXYNOALDDLZUJI	CCOC(=O)c1cc2c(ccc(C3CCOC(C)(C)C3)c2)[nH]1	CCOC(=O)c1cc2c(ccc(C3CCOC(C)(C)C3)c2)[nH]1	Ethyl 5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-indole-2-carboxylate	Ethyl 5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-indole-2-carboxylate;2212021-76-4;SCHEMBL21175271;AKOS037651044;CS-15767;SY271670;SY357562;CS-0044166;D72240;Ethyl 5-(2,2-Dimethyl-4-tetrahydropyranyl)indole-2-carboxylate;Ethyl5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-indole-2-carboxylate;Ethyl (R)-5-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1H-indole-2-carboxylate;2758661-69-5	301.167794	3.4793600000000016	missing	mcescaf	pluskal_nencka_mce_5001_C22_id
CPDQZOBWWXVZOA-UHFFFAOYSA-N	CPDQZOBWWXVZOA	Cc1c(CN2CCCC(c3nnc(-c4ccccc4F)s3)C2)cno1	Cc1c(CN2CCCC(c3nnc(-c4ccccc4F)s3)C2)cno1	3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[(5-methyl-1,2-oxazol-4-yl)methyl]piperidine	3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[(5-methyl-1,2-oxazol-4-yl)methyl]piperidine;2640960-18-3;AKOS040730891;F6791-8882;Row73133	358.12636	3.4760700000000027	both	mcescaf	pluskal_nencka_mce_5001_C22_id
OHCDKRKOHKXZND-UHFFFAOYSA-N	OHCDKRKOHKXZND	COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1	COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1	2309750-75-0	2309750-75-0;4-cyclohexyl-3-(2-methoxyphenyl)-5-oxo-N-(propan-2-yl)thiomorpholine-2-carboxamide;4-cyclohexyl-N-isopropyl-3-(2-methoxyphenyl)-5-oxothiomorpholine-2-carboxamide;AKOS040705790;F6596-4172;4-cyclohexyl-3-(2-methoxyphenyl)-5-oxo-N-propan-2-ylthiomorpholine-2-carboxamide;Row62310	390.197714	3.020480000000001	positive	mcescaf	pluskal_nencka_mce_5001_C22_id
VRFUATNRHYXNLD-UHFFFAOYSA-N	VRFUATNRHYXNLD	Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1	Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1	AKOS002136763	AKOS002136763;N-(3-chlorophenyl)-2-(4-oxo-2-phenyl-3,4-dihydro-5H-pyrido[2,3-b][1,4]diazepin-5-yl)acetamide;2-methyl-N-(4-methylcyclohexyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxamide	310.204513	4.062890000000003	both	mcescaf	pluskal_nencka_mce_5001_C22_id
NIZDVLBOZYTKHU-UHFFFAOYSA-N	NIZDVLBOZYTKHU	COc1c(OC)c2c(cc1)cc(C(=O)OC(C)C)sc2=O	COc1c(OC)c2c(cc1)cc(C(=O)OC(C)C)sc2=O	622352-16-3	622352-16-3;propan-2-yl 7,8-dimethoxy-1-oxoisothiochromene-3-carboxylate;MLS000085561;SMR000020496;UNM000011100201;isopropyl 7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxylate;Opera_ID_1307;cid_699975;IFLab1_005798;CHEMBL1370486;BDBM47395;HMS1428H12;HMS2185F13;STL517040;AKOS002183670;IDI1_011201;F1470-0034;propan-2-yl 7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxylate;1-keto-7,8-dimethoxy-isothiochromene-3-carboxylic acid isopropyl ester;7,8-dimethoxy-1-oxo-2-benzothiopyran-3-carboxylic acid propan-2-yl ester;propan-2-yl 7,8-dimethoxy-1-oxidanylidene-isothiochromene-3-carboxylate;Row223684	308.071845	2.33584	positive	mcescaf	pluskal_nencka_mce_5001_D3_id
NNUQTGHIXHHIFZ-UHFFFAOYSA-N	NNUQTGHIXHHIFZ	N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O	N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O	1428359-09-4	1428359-09-4;2-((1,1-dioxido-4-phenyl-2H-benzo[e][1,2,3]thiadiazin-2-yl)methyl)benzonitrile;2-[(1,1-dioxo-4-phenyl-1lambda6,2,3-benzothiadiazin-2-yl)methyl]benzonitrile;2-[(1,1-dioxo-4-phenyl-2H-1lambda6,2,3-benzothiadiazin-2-yl)methyl]benzonitrile;AKOS024554463;F6411-2833;Row88301	373.088498	3.188330000000001	positive	mcescaf	pluskal_nencka_mce_5001_D3_id
XCJUFEURDNOFPM-UHFFFAOYSA-N	XCJUFEURDNOFPM	CCOC(=O)CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1	CCOC(=O)CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1	ethyl(2-benzoyl-1-cyano-1,2-dihydro-1-isoquinolinyl)acetate	ethyl(2-benzoyl-1-cyano-1,2-dihydro-1-isoquinolinyl)acetate;ethyl 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)acetate;AQ-405/42300295;Row231433	346.131742	3.321250000000002	positive	mcescaf	pluskal_nencka_mce_5001_D3_id
CXODNBVEQHLFAI-UHFFFAOYSA-N	CXODNBVEQHLFAI	CN(CC(=O)NCCSc1nncn1C)c1nc2c(F)cccc2s1	CN(CC(=O)NCCSc1nncn1C)c1nc2c(F)cccc2s1	1351622-56-4	1351622-56-4;2-((4-fluorobenzo[d]thiazol-2-yl)(methyl)amino)-N-(2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)acetamide;2-[(4-fluoro-1,3-benzothiazol-2-yl)(methyl)amino]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide;AKOS024540170;VU0537846-1;F6225-0526;2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide;Row87005	380.088929	0.9915600000000002	both	mcescaf	pluskal_nencka_mce_5001_D3_id
TVDQJMRPOKKECM-UHFFFAOYSA-N	TVDQJMRPOKKECM	O=C(O)c1ccccc1C(=O)Nc1c2ncccc2c(Br)cc1	O=C(O)c1ccccc1C(=O)Nc1c2ncccc2c(Br)cc1	2-[(5-bromoquinolin-8-yl)carbamoyl]benzoic acid	2-[(5-bromoquinolin-8-yl)carbamoyl]benzoic acid;MLS000676485;2-{[(5-bromo-8-quinolinyl)amino]carbonyl}benzoic acid;SMR000299035;AK-918/41945245;CHEMBL1338977;SCHEMBL23493914;BDBM74953;cid_1218429;HMS1802J10;HMS2692B19;AKOS001714225;NCGC00100682-01;2-[(5-bromo-8-quinolyl)carbamoyl]benzoic acid;2-[(5-bromanylquinolin-8-yl)carbamoyl]benzoic acid;2-[[(5-bromo-8-quinolinyl)amino]-oxomethyl]benzoic acid;Row146814	369.995304	3.029350000000001	both	mcescaf	pluskal_nencka_mce_5001_D3_id
MTKYZEDMVDPOHY-UHFFFAOYSA-N	MTKYZEDMVDPOHY	CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1	CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1	1396889-57-8	1396889-57-8;2-(benzo[d]thiazol-2-yl(methyl)amino)-N-(2-(methylthio)phenyl)acetamide;2-[(1,3-benzothiazol-2-yl)(methyl)amino]-N-[2-(methylsulfanyl)phenyl]acetamide;AKOS024540085;VU0537771-1;F6225-0116;2-[1,3-benzothiazol-2-yl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide;Row93873	343.081304	2.7954500000000007	positive	mcescaf	pluskal_nencka_mce_5001_D3_id
AMUDZZRGWZGZHD-UHFFFAOYSA-N	AMUDZZRGWZGZHD	CC1CCCc2c1c1c(nc(SCC#N)n(N)c1=O)s2	CC1CCCc2c1c1c(nc(SCC#N)n(N)c1=O)s2	[(3-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile	[(3-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile;AO-476/43415549;2-[(3-amino-5-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile;Row204867	306.060903	2.48132	missing	mcescaf	pluskal_nencka_mce_5001_D3_id
SSJOHOLYLOWEFA-UHFFFAOYSA-N	SSJOHOLYLOWEFA	Cc1cc(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)c(C)cc1	Cc1cc(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)c(C)cc1	1421483-26-2	1421483-26-2;N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-5-yl)-2,5-dimethylbenzamide;N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-5-yl]-2,5-dimethylbenzamide;CHEMBL4940877;AKOS024539649;VU0537467-1;F6218-0145;N-[2-(3,5-DIMETHYLPYRAZOL-1-YL)PYRIMIDIN-5-YL]-2,5-DIMETHYLBENZAMIDE;Row76123	321.15896	2.3041100000000005	both	mcescaf	pluskal_nencka_mce_5001_D3_id
MXNIUQSGXKEPKN-CQSZACIVSA-N	MXNIUQSGXKEPKN	CN(C)CC(NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1	CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1	898044-54-7	898044-54-7;(S)-3-amino-N-(2-(dimethylamino)-1-phenylethyl)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxamide;Pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide, 3-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4,6-dihydro-6,6-dimethyl-;3-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;SCHEMBL1368935;CS-M2497;AKOS037650334;CS-14654	342.216809	1.5103600000000006	both	mcescaf	pluskal_nencka_mce_5001_D4_id
PDBSGRWZDQAINF-UHFFFAOYSA-N	PDBSGRWZDQAINF	CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1	CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1	2-{3-[(4-FLUOROPHENYL)METHYL]-2-OXOIMIDAZOLIDIN-1-YL}-N-[(3-METHYL-1-PROPYL-1H-PYRAZOL-4-YL)METHYL]ACETAMIDE	2-{3-[(4-FLUOROPHENYL)METHYL]-2-OXOIMIDAZOLIDIN-1-YL}-N-[(3-METHYL-1-PROPYL-1H-PYRAZOL-4-YL)METHYL]ACETAMIDE;AKOS024439172	387.207053	2.13049	both	mcescaf	pluskal_nencka_mce_5001_D4_id
BMPIZTCXBSACNP-UHFFFAOYSA-N	BMPIZTCXBSACNP	O=C(c1ccco1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1	O=C(c1ccco1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1	1,3-benzothiazol-2-yl[4-(2-furoyl)-1-phenyl-1H-pyrazol-3-yl]methanone	1,3-benzothiazol-2-yl[4-(2-furoyl)-1-phenyl-1H-pyrazol-3-yl]methanone;TimTec1_003833;HMS1544O05;STK768891;AKOS001735911;[3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone;EU-0019847;AJ-916/13004166;SR-01000539681;SR-01000539681-1;BRD-K18919927-001-01-4;1,3-benzothiazol-2-yl[4-(furan-2-ylcarbonyl)-1-phenyl-1H-pyrazol-3-yl]methanone;2-[4-(FURAN-2-CARBONYL)-1-PHENYL-1H-PYRAZOLE-3-CARBONYL]-1,3-BENZOTHIAZOLE;Row142381	399.067762	3.6997300000000015	positive	mcescaf	pluskal_nencka_mce_5001_D4_id
PBIDPLPFOIMSKA-UHFFFAOYSA-N	PBIDPLPFOIMSKA	CC(C)CN1CCN(C(=O)CN2CCN(Cc3ccccc3F)C2=O)CC1	CC(C)CN1CCN(C(=O)CN2CCN(Cc3ccccc3F)C2=O)CC1	1-[(2-FLUOROPHENYL)METHYL]-3-{2-[4-(2-METHYLPROPYL)PIPERAZIN-1-YL]-2-OXOETHYL}IMIDAZOLIDIN-2-ONE	1-[(2-FLUOROPHENYL)METHYL]-3-{2-[4-(2-METHYLPROPYL)PIPERAZIN-1-YL]-2-OXOETHYL}IMIDAZOLIDIN-2-ONE;AKOS024439225	376.227454	1.8087900000000008	positive	mcescaf	pluskal_nencka_mce_5001_D4_id
DHWFUMSAWGZZIM-UHFFFAOYSA-N	DHWFUMSAWGZZIM	S=c1nc2[nH]c(N(Cc3ccccc3)Cc3ccccc3)ncc-2c(=S)[nH]1	S=c1nc2[nH]c(N(Cc3ccccc3)Cc3ccccc3)ncc-2c(=S)[nH]1	Row203826	Row203826	391.092538	4.033330000000003	negative	mcescaf	pluskal_nencka_mce_5001_D4_id
RTVQUOMANKJYEW-UHFFFAOYSA-N	RTVQUOMANKJYEW	Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1	Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1	5-BROMO-N-{[2-(4-METHYLPHENYL)PYRIDIN-3-YL]METHYL}THIOPHENE-2-SULFONAMIDE	5-BROMO-N-{[2-(4-METHYLPHENYL)PYRIDIN-3-YL]METHYL}THIOPHENE-2-SULFONAMIDE;AKOS021940059	421.975832	3.762070000000002	both	mcescaf	pluskal_nencka_mce_5001_D4_id
UJBBRGQVMODOJG-UHFFFAOYSA-N	UJBBRGQVMODOJG	O=C(CC(c1cscc1)n1cnnn1)Nc1ncc(Cl)cc1	O=C(CC(c1cscc1)n1cnnn1)Nc1ncc(Cl)cc1	STL567432	STL567432;AKOS032426879;AO-022/43514724;N-(5-chloro-2-pyridinyl)-3-(1H-tetraazol-1-yl)-3-(3-thienyl)propanamide;N-(5-chloropyridin-2-yl)-3-(1H-tetrazol-1-yl)-3-(thiophen-3-yl)propanamide;Row195002	334.040358	1.96588	both	mcescaf	pluskal_nencka_mce_5001_D4_id
HYDDAVBADGQVDE-UHFFFAOYSA-N	HYDDAVBADGQVDE	Cc1nn(-c2ccccc2)c(C(=O)NCCCSC2CCCCC2)c1	Cc1nn(-c2ccccc2)c(C(=O)NCCCSC2CCCCC2)c1	N-[3-(CYCLOHEXYLSULFANYL)PROPYL]-3-METHYL-1-PHENYL-1H-PYRAZOLE-5-CARBOXAMIDE	N-[3-(CYCLOHEXYLSULFANYL)PROPYL]-3-METHYL-1-PHENYL-1H-PYRAZOLE-5-CARBOXAMIDE;AKOS001840149	357.187483	4.067090000000003	positive	mcescaf	pluskal_nencka_mce_5001_D4_id
KHLXEWOLKPDTRM-UHFFFAOYSA-N	KHLXEWOLKPDTRM	O=C1CN(C(=O)c2cc(NC(=O)CC(c3ccc(Cl)cc3)n3cccc3)ccc2)CCN1	O=C1CN(C(=O)c2cc(NC(=O)CC(c3ccc(Cl)cc3)n3cccc3)ccc2)CCN1	STL569408	STL569408;AKOS032425532;AO-022/43514171;3-(4-chlorophenyl)-N-{3-[(3-oxo-1-piperazinyl)carbonyl]phenyl}-3-(1H-pyrrol-1-yl)propanamide;3-(4-chlorophenyl)-N-{3-[(3-oxopiperazin-1-yl)carbonyl]phenyl}-3-(1H-pyrrol-1-yl)propanamide;Row194742	450.145868	2.8416700000000006	both	mcescaf	pluskal_nencka_mce_5001_D5_id
CSRPEPGWWOCGHD-UHFFFAOYSA-N	CSRPEPGWWOCGHD	CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12	CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12	1-(2,1,3-BENZOTHIADIAZOLE-4-SULFONYL)-N,N-DIBUTYLPYRROLIDINE-2-CARBOXAMIDE	1-(2,1,3-BENZOTHIADIAZOLE-4-SULFONYL)-N,N-DIBUTYLPYRROLIDINE-2-CARBOXAMIDE;HMS3441E22;AKOS001836795;AKOS021621130;SR-01000097021;SR-01000097021-1	424.160283	2.7367700000000017	positive	mcescaf	pluskal_nencka_mce_5001_D5_id
LMHUDAZUQQPERW-UHFFFAOYSA-N	LMHUDAZUQQPERW	Cn1c(COC(=O)c2c(Cl)c3ccccc3s2)nc2ccccc21	Cn1c(COC(=O)c2c(Cl)c3ccccc3s2)nc2ccccc21	(1-methyl-1H-benzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate	(1-methyl-1H-benzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate;(1-METHYL-1H-1,3-BENZODIAZOL-2-YL)METHYL 3-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE;HMS1619J17;MFCD06193807;(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate;AKOS001717879;CCG-122129;AP-853/43260902;Row222035	356.038626	3.8321400000000025	positive	mcescaf	pluskal_nencka_mce_5001_D5_id
RNHUFTSLRAPICH-UHFFFAOYSA-N	RNHUFTSLRAPICH	CN(C1CN(c2nnc(C3CC3)cc2)C1)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1	CN(C1CN(c2nnc(C3CC3)cc2)C1)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1	2415582-37-3	2415582-37-3;N-[1-(6-Cyclopropylpyridazin-3-yl)azetidin-3-yl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide;AKOS040711961;Row70564	426.133732	2.47846	both	mcescaf	pluskal_nencka_mce_5001_D5_id
JDNHXYJXBQDEIN-UHFFFAOYSA-N	JDNHXYJXBQDEIN	O=C(NC1CCOCC1)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1	O=C(NC1CCOCC1)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1	4-{6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-(oxan-4-yl)piperidine-1-carboxamide	4-{6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-(oxan-4-yl)piperidine-1-carboxamide;2199187-43-2;4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-(oxan-4-yl)piperidine-1-carboxamide;AKOS032898753;F6603-0929;Row65025	370.211724	1.7460699999999998	positive	mcescaf	pluskal_nencka_mce_5001_D5_id
HDFOJOGOGNEAQK-UHFFFAOYSA-N	HDFOJOGOGNEAQK	O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1	O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1	2034579-37-6	2034579-37-6;5-bromo-2-((1-((4-fluorobenzyl)sulfonyl)piperidin-3-yl)oxy)pyrimidine;5-bromo-2-({1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl}oxy)pyrimidine;AKOS032458240;F6480-4556;5-bromo-2-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyrimidine;Row72302	429.015803	2.23428	positive	mcescaf	pluskal_nencka_mce_5001_D5_id
JRILBZVQGWDEHG-UHFFFAOYSA-N	JRILBZVQGWDEHG	O=c1ccc(-n2cccn2)nn1CC1CCN(c2nccc(C(F)(F)F)n2)CC1	O=c1ccc(-n2cccn2)nn1CC1CCN(c2nccc(C(F)(F)F)n2)CC1	6-(1H-pyrazol-1-yl)-2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methyl)-2,3-dihydropyridazin-3-one	6-(1H-pyrazol-1-yl)-2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methyl)-2,3-dihydropyridazin-3-one;2097915-62-1;AKOS032470099;F6594-2338;6-pyrazol-1-yl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]pyridazin-3-one;Row59803	405.152493	2.428960000000001	positive	mcescaf	pluskal_nencka_mce_5001_D5_id
MQQVIJCTFDUJJY-UHFFFAOYSA-N	MQQVIJCTFDUJJY	Clc1cc(Cl)c(CNc2cc(-n3ccnc3)ncn2)cc1	Clc1cc(Cl)c(CNc2cc(-n3ccnc3)ncn2)cc1	N-[(2,4-dichlorophenyl)methyl]-6-(1H-imidazol-1-yl)pyrimidin-4-amine	N-[(2,4-dichlorophenyl)methyl]-6-(1H-imidazol-1-yl)pyrimidin-4-amine;2640965-91-7;AKOS040730789;F6791-7059;Row76322	319.039151	2.95587	both	mcescaf	pluskal_nencka_mce_5001_D5_id
LGVHMDUBJYSDSC-UHFFFAOYSA-N	LGVHMDUBJYSDSC	COc1ccc(C2C(C(=O)NCc3ccncc3)OCC(=O)N2C2CC2)cc1	COc1ccc(C2C(C(=O)NCc3ccncc3)OCC(=O)N2C2CC2)cc1	AKOS040705803	AKOS040705803;F6596-4196;4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-N-[(pyridin-4-yl)methyl]morpholine-2-carboxamide;Row63796	381.168856	1.2656699999999992	both	mcescaf	pluskal_nencka_mce_5001_D6_id
OCTVXDIJJZHVGJ-UHFFFAOYSA-N	OCTVXDIJJZHVGJ	CC(C)(C)c1nnc(OCC2CCN(Cc3csc(C4CC4)n3)CC2)cc1	CC(C)(C)c1nnc(OCC2CCN(Cc3csc(C4CC4)n3)CC2)cc1	2309574-62-5	2309574-62-5;3-tert-butyl-6-({1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}methoxy)pyridazine;AKOS040711477;4-[[4-[(6-Tert-butylpyridazin-3-yl)oxymethyl]piperidin-1-yl]methyl]-2-cyclopropyl-1,3-thiazole;Row61708	386.214033	3.7724600000000015	positive	mcescaf	pluskal_nencka_mce_5001_D6_id
LBCLHVKOWCBWTF-UHFFFAOYSA-N	LBCLHVKOWCBWTF	COc1ncnc(N(C2CC2)C2CCN(C(=O)c3c(C)onc3C)CC2)c1	COc1ncnc(N(C2CC2)C2CCN(C(=O)c3c(C)onc3C)CC2)c1	N-cyclopropyl-N-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-6-methoxypyrimidin-4-amine	N-cyclopropyl-N-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-6-methoxypyrimidin-4-amine;2199520-49-3;AKOS032878915;F6600-4537;Row61249	371.19574	1.35649	positive	mcescaf	pluskal_nencka_mce_5001_D6_id
YBDIBOWUAKAGQE-UHFFFAOYSA-N	YBDIBOWUAKAGQE	Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O	Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O	2-[4-(4-cyclopropyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-4-carbonitrile	2-[4-(4-cyclopropyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-4-carbonitrile;2548994-80-3;AKOS040730882;F6791-8057;Row61523	325.165108	1.3722399999999997	positive	mcescaf	pluskal_nencka_mce_5001_D6_id
GATVZTLSUQXUKB-UHFFFAOYSA-N	GATVZTLSUQXUKB	CCn1cc2CCN(C(=O)Cc3ccccc3C)Cc3c2c1ccc3	CCn1cc2CCN(C(=O)Cc3ccccc3C)Cc3c2c1ccc3	1-(1-ETHYL-1,3,4,6-TETRAHYDRO-5H-AZEPINO[5,4,3-CD]INDOL-5-YL)-2-(2-METHYLPHENYL)-1-ETHANONE	1-(1-ETHYL-1,3,4,6-TETRAHYDRO-5H-AZEPINO[5,4,3-CD]INDOL-5-YL)-2-(2-METHYLPHENYL)-1-ETHANONE;AKOS021950234;NCGC00426138-01	332.188863	3.449760000000002	positive	mcescaf	pluskal_nencka_mce_5001_D6_id
NSAWLWJJQSIDCZ-UHFFFAOYSA-N	NSAWLWJJQSIDCZ	Cc1nccn1-c1ncnc(Nc2ccc(OC(F)F)cc2)c1	Cc1nccn1-c1ncnc(Nc2ccc(OC(F)F)cc2)c1	N-[4-(difluoromethoxy)phenyl]-6-(2-methyl-1H-imidazol-1-yl)pyrimidin-4-amine	N-[4-(difluoromethoxy)phenyl]-6-(2-methyl-1H-imidazol-1-yl)pyrimidin-4-amine;2549038-89-1;AKOS040730818;F6791-7262;Row76505	317.108816	1.84737	both	mcescaf	pluskal_nencka_mce_5001_D6_id
SBJJAPQBWRTHRN-UHFFFAOYSA-N	SBJJAPQBWRTHRN	Cc1c(NS(C)(=O)=O)cc(-c2nnc(C(C)C)o2)s1	Cc1c(NS(C)(=O)=O)cc(-c2nnc(C(C)C)o2)s1	N-{2-METHYL-5-[5-(PROPAN-2-YL)-1,3,4-OXADIAZOL-2-YL]THIOPHEN-3-YL}METHANESULFONAMIDE	N-{2-METHYL-5-[5-(PROPAN-2-YL)-1,3,4-OXADIAZOL-2-YL]THIOPHEN-3-YL}METHANESULFONAMIDE;HMS3559L19;AKOS021876829	301.055483	1.73137	negative	mcescaf	pluskal_nencka_mce_5001_D6_id
LVOCEQAAEPAZBD-UHFFFAOYSA-N	LVOCEQAAEPAZBD	Cc1nc(C)c(-c2nnc(N3CCN(Cc4c(C)onc4C)CC3)cc2)s1	Cc1nc(C)c(-c2nnc(N3CCN(Cc4c(C)onc4C)CC3)cc2)s1	2640861-12-5	2640861-12-5;3-{4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}-6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazine;AKOS040876082;Row72288	384.17323	2.1098	positive	mcescaf	pluskal_nencka_mce_5001_D6_id
YJCRIECFVGPXKF-UHFFFAOYSA-N	YJCRIECFVGPXKF	CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1	CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1	1-ACETYL-N-[5-(5-ETHYL-1,3,4-OXADIAZOL-2-YL)-2-METHYLTHIOPHEN-3-YL]PIPERIDINE-4-CARBOXAMIDE	1-ACETYL-N-[5-(5-ETHYL-1,3,4-OXADIAZOL-2-YL)-2-METHYLTHIOPHEN-3-YL]PIPERIDINE-4-CARBOXAMIDE;HMS3559H17;AKOS021803606	362.141262	1.99587	both	mcescaf	pluskal_nencka_mce_5001_D7_id
OYTXGGURRFECGI-UHFFFAOYSA-N	OYTXGGURRFECGI	Cc1c(F)c(=O)[nH]c(N(C)CC2CN(c3ncnc(C(F)(F)F)c3)C2)n1	Cc1c(F)c(=O)[nH]c(N(C)CC2CN(c3ncnc(C(F)(F)F)c3)C2)n1	AKOS040731405	AKOS040731405;F6795-2253;Row63126	372.132172	1.6280700000000004	both	mcescaf	pluskal_nencka_mce_5001_D7_id
WJBKOXQBZPZLFO-UHFFFAOYSA-N	WJBKOXQBZPZLFO	Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1	Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1	4-bromo-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-1-methyl-1H-pyrazole-3-carboxamide	4-bromo-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-1-methyl-1H-pyrazole-3-carboxamide;4-BROMO-N-[2,6-DIMETHYL-4-OXOTHIENO[2,3-D]PYRIMIDIN-3(4H)-YL]-1-METHYL-1H-PYRAZOLE-3-CARBOXAMIDE;Oprea1_842298;STK301509;AKOS003765224;4-bromo-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide;AK-968/41169567;Row161313	380.989508	2.26208	positive	mcescaf	pluskal_nencka_mce_5001_D7_id
QAPCLEVBYWWJQJ-UHFFFAOYSA-N	QAPCLEVBYWWJQJ	Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1	Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1	AKOS040731413	AKOS040731413;F6795-2613;Row66046	371.186987	1.5235599999999996	both	mcescaf	pluskal_nencka_mce_5001_D7_id
KKMBKKZGCIEAID-UHFFFAOYSA-N	KKMBKKZGCIEAID	CNC(=O)NC(=O)CSc1c2c(-c3cc(OC)ccc3)csc2ncn1	CNC(=O)NC(=O)CSc1c2c(-c3cc(OC)ccc3)csc2ncn1	AO-476/43417090	AO-476/43417090;N-({[5-(3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetyl)-N'-methylurea;Row205069	388.066382	1.5357400000000003	positive	mcescaf	pluskal_nencka_mce_5001_D7_id
AINMATBTTSBOQI-UHFFFAOYSA-N	AINMATBTTSBOQI	COc1cc(S(=O)(=O)N2CCCC(c3nnc(CC(C)(C)C)o3)C2)c(OC)cc1	COc1cc(S(=O)(=O)N2CCCC(c3nnc(CC(C)(C)C)o3)C2)c(OC)cc1	1105200-89-2	1105200-89-2;1-(2,5-dimethoxybenzenesulfonyl)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidine;2-(1-((2,5-dimethoxyphenyl)sulfonyl)piperidin-3-yl)-5-neopentyl-1,3,4-oxadiazole;AKOS024510887;VU0645053-1;F5491-0136;2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole;Row78959	423.182792	2.101449999999999	positive	mcescaf	pluskal_nencka_mce_5001_D7_id
RJJURHFRAJZREM-UHFFFAOYSA-N	RJJURHFRAJZREM	CCCCOc1ccc(CNC(=O)C2CCN(C(=O)c3cc4c([nH]3)scc4)CC2)cc1	CCCCOc1ccc(CNC(=O)C2CCN(C(=O)c3cc4c([nH]3)scc4)CC2)cc1	N-[(4-BUTOXYPHENYL)METHYL]-1-{6H-THIENO[2,3-B]PYRROLE-5-CARBONYL}PIPERIDINE-4-CARBOXAMIDE	N-[(4-BUTOXYPHENYL)METHYL]-1-{6H-THIENO[2,3-B]PYRROLE-5-CARBONYL}PIPERIDINE-4-CARBOXAMIDE;AKOS002135391	439.192963	3.5766500000000025	both	mcescaf	pluskal_nencka_mce_5001_D7_id
PFWYXIPLEREICF-UHFFFAOYSA-N	PFWYXIPLEREICF	Cn1c(=O)c(C(=O)c2c(Cl)c(Cl)c(S(C)(=O)=O)cc2)c(O)c2ccccc21	Cn1c(=O)c(C(=O)c2c(Cl)c(Cl)c(S(C)(=O)=O)cc2)c(O)c2ccccc21	3-[2,3-dichloro-4-(methylsulfonyl)benzoyl]-4-hydroxy-1-methyl-2(1H)-quinolinone	3-[2,3-dichloro-4-(methylsulfonyl)benzoyl]-4-hydroxy-1-methyl-2(1H)-quinolinone;MLS001178685;CHEMBL1730503;HMS2777J11;SMR000475784;AE-406/41056069;3-(2,3-dichloro-4-methylsulfonylbenzoyl)-4-hydroxy-1-methylquinolin-2-one;Row105425	424.989149	2.977030000000002	negative	mcescaf	pluskal_nencka_mce_5001_D7_id
KCKSTBQULJLGMF-UHFFFAOYSA-N	KCKSTBQULJLGMF	CC1(C)Cc2c(CO1)sc1c2c(=O)n(C2CCCCC2)c(=S)[nH]1	CC1(C)Cc2c(CO1)sc1c2c(=O)n(C2CCCCC2)c(=S)[nH]1	3-cyclohexyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one	3-cyclohexyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one;312536-23-5;4-Cyclohexyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one;Oprea1_287992;STK011851;STK601127;AKOS001757186;AKOS005537721;SR-01000524868;SR-01000524868-1;3-cyclohexyl-6,6-dimethyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one;Row140687	350.11227	4.839140000000004	negative	mcescaf	pluskal_nencka_mce_5001_D8_id
PGMLNQGMJFJCHZ-UHFFFAOYSA-N	PGMLNQGMJFJCHZ	COc1nnc(-c2cc(NS(=O)(=O)c3cc(F)c(OC)cc3)c(C)cc2)cc1	COc1nnc(-c2cc(NS(=O)(=O)c3cc(F)c(OC)cc3)c(C)cc2)cc1	1020974-68-8	1020974-68-8;3-fluoro-4-methoxy-N-(5-(6-methoxypyridazin-3-yl)-2-methylphenyl)benzenesulfonamide;3-fluoro-4-methoxy-N-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]benzene-1-sulfonamide;3-fluoro-4-methoxy-N-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]benzenesulfonamide;AKOS024493652;VU0632584-1;SR-01000920419;SR-01000920419-1;F5052-0098;Row99683	403.100205	1.5609499999999998	both	mcescaf	pluskal_nencka_mce_5001_D8_id
OAHMEKRDXFTEAY-UHFFFAOYSA-N	OAHMEKRDXFTEAY	Cc1cc(C)c(NC(=O)c2cnc(-n3cccn3)cc2)c(C)c1	Cc1cc(C)c(NC(=O)c2cnc(-n3cccn3)cc2)c(C)c1	N-mesityl-6-(1H-pyrazol-1-yl)nicotinamide	N-mesityl-6-(1H-pyrazol-1-yl)nicotinamide;AP-501/43397592;6-pyrazol-1-yl-N-(2,4,6-trimethylphenyl)pyridine-3-carboxamide;Row219828	306.148061	2.655400000000001	both	mcescaf	pluskal_nencka_mce_5001_D8_id
GQTZGWOAUXRZIB-UHFFFAOYSA-N	GQTZGWOAUXRZIB	O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1	O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1	1209735-43-2	1209735-43-2;N-(2-((3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy)ethyl)-1-(thiophen-2-yl)cyclopentanecarboxamide;N-[2-({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}oxy)ethyl]-1-(thiophen-2-yl)cyclopentane-1-carboxamide;N-(2-((3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy)ethyl)-1-(thiophen-2-yl)cyclopentane-1-carboxamide;AKOS024493134;VU0632140-1;SR-01000920239;SR-01000920239-1;F5037-1259;N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]-1-thiophen-2-ylcyclopentane-1-carboxamide;Row86735	433.157246	2.748450000000001	both	mcescaf	pluskal_nencka_mce_5001_D8_id
QBVJLSDLFLXAHL-UHFFFAOYSA-N	QBVJLSDLFLXAHL	O=C1CCCN1c1ccc(S(=O)(=O)NCc2csc3c2CCCC3)cc1	O=C1CCCN1c1ccc(S(=O)(=O)NCc2csc3c2CCCC3)cc1	4-(2-oxopyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzenesulfonamide	4-(2-oxopyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzenesulfonamide;STK736557;AKOS003389850;AO-080/43441680;4-(2-oxo-1-pyrrolidinyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)benzenesulfonamide;4-(2-oxopyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)benzenesulfonamide;4-(2-OXOPYRROLIDIN-1-YL)-N-[(4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-3-YL)METHYL]BENZENE-1-SULFONAMIDE;Row196490	390.107185	2.5794500000000014	both	mcescaf	pluskal_nencka_mce_5001_D8_id
CRILSWXIBVGPIO-UHFFFAOYSA-N	CRILSWXIBVGPIO	O=c1[nH]nc(SCc2cc(F)ccc2)n2nc(-c3ccc(F)cc3)cc12	O=c1[nH]nc(SCc2cc(F)ccc2)n2nc(-c3ccc(F)cc3)cc12	AKOS004979505	AKOS004979505;F3382-4632;2-((3-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazinone;1040681-56-8;Row87596	370.069988	3.798040000000001	both	mcescaf	pluskal_nencka_mce_5001_D8_id
WYOJSEWKHHQPSG-UHFFFAOYSA-N	WYOJSEWKHHQPSG	COc1cc(C(=O)NC(=S)Nc2c(N3CCCC3)c(Cl)ccc2)cc(OC)c1OC	COc1cc(C(=O)NC(=S)Nc2c(N3CCCC3)c(Cl)ccc2)cc(OC)c1OC	N-{[3-chloro-2-(pyrrolidin-1-yl)phenyl]carbamothioyl}-3,4,5-trimethoxybenzamide	N-{[3-chloro-2-(pyrrolidin-1-yl)phenyl]carbamothioyl}-3,4,5-trimethoxybenzamide;STK519699;AKOS000472705;N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide;AP-970/43030315;N-[3-chloro-2-(1-pyrrolidinyl)phenyl]-N'-(3,4,5-trimethoxybenzoyl)thiourea;N-{[(3-chloro-2-pyrrolidin-1-ylphenyl)amino]carbonothioyl}-3,4,5-trimethoxybenzamide;Row226573	449.117605	1.88964	positive	mcescaf	pluskal_nencka_mce_5001_D8_id
WDWBOFUUSPVDME-UHFFFAOYSA-N	WDWBOFUUSPVDME	COc1ccc(-c2csc3c2c(=O)[nH]c(CNc2ccccc2C)n3)cc1	COc1ccc(-c2csc3c2c(=O)[nH]c(CNc2ccccc2C)n3)cc1	5-(4-methoxyphenyl)-2-(2-toluidinomethyl)thieno[2,3-d]pyrimidin-4(3H)-one	5-(4-methoxyphenyl)-2-(2-toluidinomethyl)thieno[2,3-d]pyrimidin-4(3H)-one;AR-434/42807851;5-(4-methoxyphenyl)-2-[(2-methylanilino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one;Row232923	377.119798	3.719730000000002	both	mcescaf	pluskal_nencka_mce_5001_D8_id
YJIHIMAJNMNWIG-UHFFFAOYSA-N	YJIHIMAJNMNWIG	O=S(=O)(NCc1ccco1)c1cccc2c(S(=O)(=O)NCc3ccco3)cccc12	O=S(=O)(NCc1ccco1)c1cccc2c(S(=O)(=O)NCc3ccco3)cccc12	324067-61-0	324067-61-0;N~1~,N~5~-bis(2-furylmethyl)-1,5-naphthalenedisulfonamide;1-N,5-N-bis(furan-2-ylmethyl)naphthalene-1,5-disulfonamide;N1,N5-bis[(furan-2-yl)methyl]naphthalene-1,5-disulfonamide;Oprea1_189546;Oprea1_336851;N1,N5-bis(furan-2-ylmethyl)naphthalene-1,5-disulfonamide;AKOS000597080;AB00079992-01;AB00079992-02;AH-034/10836057;SR-01000398202;SR-01000398202-1;Z57705833;F0191-5680;Row134478	446.060628	2.22894	negative	mcescaf	pluskal_nencka_mce_5001_D9_id
HBJOUBOYWUEPNR-UHFFFAOYSA-N	HBJOUBOYWUEPNR	Cn1ccc(C(=O)Nc2nc3c(COc4ccccc4-3)s2)n1	Cn1ccc(C(=O)Nc2nc3c(COc4ccccc4-3)s2)n1	1185020-33-0	1185020-33-0;N-(4H-chromeno[4,3-d]thiazol-2-yl)-1-methyl-1H-pyrazole-3-carboxamide;N-{4H-chromeno[4,3-d][1,3]thiazol-2-yl}-1-methyl-1H-pyrazole-3-carboxamide;AKOS024497014;F5094-0275;N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-1-methylpyrazole-3-carboxamide;Row77732	312.068097	1.35584	positive	mcescaf	pluskal_nencka_mce_5001_D9_id
OXSPEYAADCCLRB-UHFFFAOYSA-N	OXSPEYAADCCLRB	COCCn1c(C)cc(C)c(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)c1=O	COCCn1c(C)cc(C)c(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)c1=O	1-(2-methoxyethyl)-4,6-dimethyl-3-{[4-(propan-2-ylsulfonyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one	1-(2-methoxyethyl)-4,6-dimethyl-3-{[4-(propan-2-ylsulfonyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one;1676073-19-0;EiM08-38858;STL422280;AKOS025257372;AO-022/43513495;3-{[4-(isopropylsulfonyl)-1-piperazinyl]carbonyl}-1-(2-methoxyethyl)-4,6-dimethyl-2(1H)-pyridinone;3-{[4-(ISOPROPYLSULFONYL)PIPERAZINO]CARBONYL}-1-(2-METHOXYETHYL)-4,6-DIMETHYL-2(1H)-PYRIDINONE;Row194395	399.182792	1.3433000000000002	positive	mcescaf	pluskal_nencka_mce_5001_D9_id
BILDQQKEFHRRLA-UHFFFAOYSA-N	BILDQQKEFHRRLA	CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1	CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1	1296891-25-2	1296891-25-2;ethyl 3-methyl-5-(morpholin-4-ylsulfonyl)-1H-pyrazole-4-carboxylate;ETHYL 3-METHYL-5-(MORPHOLINE-4-SULFONYL)-1H-PYRAZOLE-4-CARBOXYLATE;STL073100;AKOS005655757;AKOS040713348;F6660-3197;ethyl 5-methyl-3-morpholin-4-ylsulfonyl-1H-pyrazole-4-carboxylate;ethyl 5-methyl-3-(morpholin-4-ylsulfonyl)-1H-pyrazole-4-carboxylate;Row78887	303.088892	-0.3017099999999992	both	mcescaf	pluskal_nencka_mce_5001_D9_id
UFJFYBMCBRJDFH-UHFFFAOYSA-N	UFJFYBMCBRJDFH	O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1	O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1	AO-854/43450471	AO-854/43450471;(4-bromophenyl)-N-[3-(4-morpholinyl)propyl]methanesulfonamide;Row208143	376.045626	1.5360900000000002	positive	mcescaf	pluskal_nencka_mce_5001_D9_id
NTWMGHOMNGEEHU-UHFFFAOYSA-N	NTWMGHOMNGEEHU	CN(C1CN(c2nn3c(C(C)(C)C)nnc3cc2)C1)S(=O)(=O)C1CCCCC1	CN(C1CN(c2nn3c(C(C)(C)C)nnc3cc2)C1)S(=O)(=O)C1CCCCC1	2320416-02-0	2320416-02-0;N-(1-(3-(tert-butyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl)-N-methylcyclohexanesulfonamide;N-(1-{3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}azetidin-3-yl)-N-methylcyclohexanesulfonamide;N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methylcyclohexanesulfonamide;AKOS040712099;F6658-2580;Row66113	406.215095	1.5551699999999993	both	mcescaf	pluskal_nencka_mce_5001_D9_id
ZFDAKCTYBVQOQX-UHFFFAOYSA-N	ZFDAKCTYBVQOQX	CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1	CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1	N-[2-(4-chlorophenoxy)ethyl]-2-(methylsulfanyl)-1,3-benzothiazole-6-sulfonamide	N-[2-(4-chlorophenoxy)ethyl]-2-(methylsulfanyl)-1,3-benzothiazole-6-sulfonamide;CBKinase1_010873;CBKinase1_023273;STK132816;AKOS005403728;N-[2-(4-chlorophenoxy)ethyl]-2-methylsulfanyl-1,3-benzothiazole-6-sulfonamide;EU-0086589;AO-080/42479974;SR-01000539894;SR-01000539894-1;BRD-K58711283-001-01-4;Row195891	413.993333	2.9220500000000014	both	mcescaf	pluskal_nencka_mce_5001_D9_id
HNFHCRJJDJQBCI-UHFFFAOYSA-N	HNFHCRJJDJQBCI	Cc1c(S(=O)(=O)N(C)C2CN(c3nnc4CCCc4c3)C2)cc(Cl)cc1	Cc1c(S(=O)(=O)N(C)C2CN(c3nnc4CCCc4c3)C2)cc(Cl)cc1	2415552-86-0	2415552-86-0;5-chloro-N-(1-{5H,6H,7H-cyclopenta[c]pyridazin-3-yl}azetidin-3-yl)-N,2-dimethylbenzene-1-sulfonamide;AKOS040711985;Row68460	392.107375	1.7836700000000003	positive	mcescaf	pluskal_nencka_mce_5001_D9_id
DTVJKSGJANEMOM-UHFFFAOYSA-N	DTVJKSGJANEMOM	COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1	COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1	5-[[cyclohexyl(methyl)amino](2,3,4-trimethoxyphenyl)methyl][1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol	5-[[cyclohexyl(methyl)amino](2,3,4-trimethoxyphenyl)methyl][1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol;5-{[cyclohexyl(methyl)amino](2,3,4-trimethoxyphenyl)methyl}[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol;STL422659;AKOS025257735;AO-022/43513437;5-((cyclohexyl(methyl)amino)(2,3,4-trimethoxyphenyl)methyl)thiazolo[3,2-b][1,2,4]triazol-6-ol;Row194360	432.183126	1.7028299999999998	both	mcescaf	pluskal_nencka_mce_5001_D10_id
PCGISWGVHGCMMA-UHFFFAOYSA-N	PCGISWGVHGCMMA	CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O	CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O	1021265-52-0	1021265-52-0;8-(butane-1-sulfonyl)-3-(2-phenoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;AKOS024493623;VU0632560-1;F5049-0294;8-(butylsulfonyl)-3-(2-phenoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;Row75519	409.167142	1.1192900000000012	both	mcescaf	pluskal_nencka_mce_5001_D10_id
GXRWILDKSATDOF-UHFFFAOYSA-N	GXRWILDKSATDOF	Cc1c(C(=O)O)sc2c1c(=O)n(C1CCCCC1)c(SCC(N)=O)n2	Cc1c(C(=O)O)sc2c1c(=O)n(C1CCCCC1)c(SCC(N)=O)n2	AO-476/43417154	AO-476/43417154;Row205101	381.081698	2.80126	both	mcescaf	pluskal_nencka_mce_5001_D10_id
OFHLETGRADQKMB-UHFFFAOYSA-N	OFHLETGRADQKMB	CC(Cc1cc2ccccc2o1)NC(=O)N1CCN(S(C)(=O)=O)C1=O	CC(Cc1cc2ccccc2o1)NC(=O)N1CCN(S(C)(=O)=O)C1=O	2034305-20-7	2034305-20-7;N-(1-(benzofuran-2-yl)propan-2-yl)-3-(methylsulfonyl)-2-oxoimidazolidine-1-carboxamide;N-[1-(1-benzofuran-2-yl)propan-2-yl]-3-methanesulfonyl-2-oxoimidazolidine-1-carboxamide;AKOS026697329;F6556-7656;N-[1-(1-benzofuran-2-yl)propan-2-yl]-3-methylsulfonyl-2-oxoimidazolidine-1-carboxamide;Row71337	365.104542	1.2874700000000003	missing	mcescaf	pluskal_nencka_mce_5001_D10_id
CISYJEWXIWQKHF-UHFFFAOYSA-N	CISYJEWXIWQKHF	COCCNC(=O)CSc1nc2c(scc2)c(=O)n1CCC(C)C	COCCNC(=O)CSc1nc2c(scc2)c(=O)n1CCC(C)C	1260942-53-7	1260942-53-7;N-(2-methoxyethyl)-2-{[3-(3-methylbutyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide;N-(2-methoxyethyl)-2-{[3-(3-methylbutyl)-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide;STL073370;AKOS005680170;F6609-0534;2-((3-isopentyl-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(2-methoxyethyl)acetamide;N-(2-methoxyethyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide;Row87068	369.118084	2.722260000000001	positive	mcescaf	pluskal_nencka_mce_5001_D10_id
VQVXGRIMFNZCSU-UHFFFAOYSA-N	VQVXGRIMFNZCSU	CCN(CC)C(=O)Cn1nc(-c2cccs2)c2c(nc(C)s2)c1=O	CCN(CC)C(=O)Cn1nc(-c2cccs2)c2c(nc(C)s2)c1=O	941880-71-3	941880-71-3;N,N-diethyl-2-(2-methyl-4-oxo-7-(thiophen-2-yl)thiazolo[4,5-d]pyridazin-5(4H)-yl)acetamide;N,N-diethyl-2-[2-methyl-4-oxo-7-(thiophen-2-yl)-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide;AKOS024642461;CCG-280224;F2347-0928;N,N-diethyl-2-(2-methyl-4-oxo-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide;Row80522	362.087118	2.795060000000001	positive	mcescaf	pluskal_nencka_mce_5001_D10_id
AGDJLUYOZQFIEI-UHFFFAOYSA-N	AGDJLUYOZQFIEI	CCOc1ccc(CNC(=O)c2cc3c(CCCC3)s2)cc1	CCOc1ccc(CNC(=O)c2cc3c(CCCC3)s2)cc1	1252901-55-5	1252901-55-5;N-[(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;N-(4-ethoxybenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;N-(4-ethoxybenzyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide;STL028192;AKOS005679562;F6609-0174;Row81489	315.1293	3.274350000000002	positive	mcescaf	pluskal_nencka_mce_5001_D10_id
LAOKCGMSHSXVGS-UHFFFAOYSA-N	LAOKCGMSHSXVGS	O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1	O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1	2380172-16-5	2380172-16-5;3-{1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}-1,3-oxazolidin-2-one;3-[1-[6-(Trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]-1,3-oxazolidin-2-one;AKOS040720263;Row57567	301.103811	1.6959800000000005	positive	mcescaf	pluskal_nencka_mce_5001_D10_id
GSDAKEUKYUOHFK-UHFFFAOYSA-N	GSDAKEUKYUOHFK	CCOc1ccc(C2NC(=O)NC(CN3CCSCC3)=C2C(=O)OC)cc1	CCOc1ccc(C2NC(=O)NC(CN3CCSCC3)=C2C(=O)OC)cc1	1252904-37-2	1252904-37-2;methyl 4-(4-ethoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate;methyl 4-(4-ethoxyphenyl)-2-oxo-6-[(thiomorpholin-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate;STL027907;AKOS005679106;F6609-0151;methyl 4-(4-ethoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate;methyl 4-(4-ethoxyphenyl)-2-oxo-6-(thiomorpholinomethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate;Row78332	391.156577	1.39798	positive	mcescaf	pluskal_nencka_mce_5001_D11_id
JGFUMPGDPKYTJB-UHFFFAOYSA-N	JGFUMPGDPKYTJB	Cc1cc(NC(=O)c2noc(-c3cc4c(cc3)OCCO4)c2)no1	Cc1cc(NC(=O)c2noc(-c3cc4c(cc3)OCCO4)c2)no1	5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-3-carboxamide	5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-3-carboxamide;STL204633;AKOS001892560;CCG-153251;Row234612	327.085521	0.8666499999999999	positive	mcescaf	pluskal_nencka_mce_5001_D11_id
IQUIAOZEPIDHSD-UHFFFAOYSA-N	IQUIAOZEPIDHSD	Cc1nc2c(CCC2)c(N(C)C2CN(c3nn4cnnc4cc3)C2)n1	Cc1nc2c(CCC2)c(N(C)C2CN(c3nn4cnnc4cc3)C2)n1	N-methyl-N-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}azetidin-3-amine	N-methyl-N-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}azetidin-3-amine;2197903-39-0;AKOS032908631;F6604-0834;N,2-dimethyl-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;Row66424	336.181093	-0.1031399999999989	both	mcescaf	pluskal_nencka_mce_5001_D11_id
HSYLMNJVGMMVPD-UHFFFAOYSA-N	HSYLMNJVGMMVPD	CCOC(=O)C1CCCN(C(=O)C2CCCN(c3ncc(-c4nc(C)no4)cc3)C2)C1	CCOC(=O)C1CCCN(C(=O)C2CCCN(c3ncc(-c4nc(C)no4)cc3)C2)C1	1421533-14-3	1421533-14-3;ethyl 1-(1-(5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl)piperidine-3-carbonyl)piperidine-3-carboxylate;ETHYL 1-{1-[5-(3-METHYL-1,2,4-OXADIAZOL-5-YL)PYRIDIN-2-YL]PIPERIDINE-3-CARBONYL}PIPERIDINE-3-CARBOXYLATE;ethyl 1-[1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carbonyl]piperidine-3-carboxylate;AKOS024544855;VU0541421-1;F6252-1173;Row82181	427.221954	1.64278	positive	mcescaf	pluskal_nencka_mce_5001_D11_id
UTOFRTZOJNVGRG-UHFFFAOYSA-N	UTOFRTZOJNVGRG	O=S(=O)(Cc1noc(-c2c(F)cc(F)cc2)n1)c1ccc(Cl)cc1	O=S(=O)(Cc1noc(-c2c(F)cc(F)cc2)n1)c1ccc(Cl)cc1	3-[(4-CHLOROBENZENESULFONYL)METHYL]-5-(2,4-DIFLUOROPHENYL)-1,2,4-OXADIAZOLE	3-[(4-CHLOROBENZENESULFONYL)METHYL]-5-(2,4-DIFLUOROPHENYL)-1,2,4-OXADIAZOLE;HMS3559H05;AKOS005055238	369.999047	3.0993600000000017	missing	mcescaf	pluskal_nencka_mce_5001_D11_id
QOILYUDVIUFGRQ-UHFFFAOYSA-N	QOILYUDVIUFGRQ	Cc1cc(CC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)ccc1	Cc1cc(CC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)ccc1	2034612-36-5	2034612-36-5;1-(4-(2-((benzyloxy)methyl)pyrrolidin-1-yl)piperidin-1-yl)-2-(m-tolyl)ethanone;1-(4-{2-[(benzyloxy)methyl]pyrrolidin-1-yl}piperidin-1-yl)-2-(3-methylphenyl)ethan-1-one;AKOS025315293;F6444-0557;2-(3-methylphenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone;Row90332	406.262028	4.045590000000003	positive	mcescaf	pluskal_nencka_mce_5001_D11_id
CNZGIBSNXLYBLA-UHFFFAOYSA-N	CNZGIBSNXLYBLA	O=S(=O)(CCc1noc(-c2cc(F)cc(F)c2)n1)c1ccccc1	O=S(=O)(CCc1noc(-c2cc(F)cc(F)c2)n1)c1ccccc1	3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole	3-[2-(benzenesulfonyl)ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole;AKOS005054807	350.05367	2.488460000000001	missing	mcescaf	pluskal_nencka_mce_5001_D11_id
BTFWVGMXDFRSMY-UHFFFAOYSA-N	BTFWVGMXDFRSMY	O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1	O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1	883984-95-0	883984-95-0;Benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxylate;benzyl 7-chloro-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxylate;C19H18ClN3O4;SCHEMBL1813226;SCHEMBL1813228;DTXSID50731170;AMY14006;MFCD26940319;AKOS016845947;DS-2953;CS-0135117;A862205;Benzyl 7'-chloro-2'-oxo-1',2'-dihydro-1H-spiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxylate;Benzyl7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxylate;Spiro[piperidine-4,4'-[4H]pyrido[2,3-d][1,3]oxazine]-1-carboxylic acid,7'-chloro-1',2'-dihydro-2'-oxo-, phenylmethyl ester	387.098584	3.4349700000000016	negative	mcescaf	pluskal_nencka_mce_5001_D11_id
OGHYTMLIYOHSFI-UHFFFAOYSA-N	OGHYTMLIYOHSFI	Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1	Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1	AKOS021947525	AKOS021947525;4-[1-(cyclobutylcarbonyl)piperidin-3-yl]-N-(2-methylphenyl)pyrimidin-2-amine;4-(1-cyclobutanecarbonylpiperidin-3-yl)-N-(2-methylphenyl)pyrimidin-2-amine	350.210661	3.164080000000002	positive	mcescaf	pluskal_nencka_mce_5001_D12_id
QJMZCTXXDQBKAB-UHFFFAOYSA-N	QJMZCTXXDQBKAB	CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2cc(C(F)(F)F)c(F)cc2)CC1	CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2cc(C(F)(F)F)c(F)cc2)CC1	1082949-99-2	1082949-99-2;1-Boc-4-(2-(4-Fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine;tert-butyl 4-(2-(4-fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine-1-carboxylate;1-Boc-4-(2-(4-Fluoro-3-(trifluoromethyl)-phenyl)-2-oxoethylcarbamoyl)piperidine;tert-butyl 4-((2-(4-fluoro-3-(trifluoromethyl)phenyl)-2-oxoethyl)carbamoyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate;tert-Butyl 4-({2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl}carbamoyl)piperidine-1-carboxylate;SCHEMBL2063004;DTXSID80701740;AKOS016007627;CS-13206;tert-Butyl4-(2-(4-fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine-1-carboxylate;CS-0028273;4-(2-(4-Fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine-1-carboxylic acid tert-butyl ester;4-[2-(4-Fluoro-3-trifluoromethyl-phenyl)-2-oxo-ethylcarbamoyl]-piperidine-1-carboxylic acid tert-butyl ester	432.16722	3.6810800000000015	negative	mcescaf	pluskal_nencka_mce_5001_D12_id
KDLCIMCIXXUAGR-UHFFFAOYSA-N	KDLCIMCIXXUAGR	COc1ccc(C2(C(=O)N3CCCC(c4noc(-c5cc(OC)ccc5)n4)C3)CC2)cc1	COc1ccc(C2(C(=O)N3CCCC(c4noc(-c5cc(OC)ccc5)n4)C3)CC2)cc1	3-[5-(3-METHOXYPHENYL)-1,2,4-OXADIAZOL-3-YL]-1-[1-(4-METHOXYPHENYL)CYCLOPROPANECARBONYL]PIPERIDINE	3-[5-(3-METHOXYPHENYL)-1,2,4-OXADIAZOL-3-YL]-1-[1-(4-METHOXYPHENYL)CYCLOPROPANECARBONYL]PIPERIDINE;AKOS021838520	433.200156	2.7773400000000006	positive	mcescaf	pluskal_nencka_mce_5001_D12_id
YTTAUUCKFOALEH-UHFFFAOYSA-N	YTTAUUCKFOALEH	CC(C)(C)OC(=O)N1Cc2c(C1)c(I)n[nH]2	CC(C)(C)OC(=O)N1Cc2c(C1)c(I)n[nH]2	657428-43-8	657428-43-8;tert-Butyl 3-iodo-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate;657428-55-2;3-Iodo-2,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester;tert-Butyl 3-iodo-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate;MFCD28404922;5-Boc-3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole;tert-butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate;SCHEMBL5720840;C10H14IN3O2;YTTAUUCKFOALEH-UHFFFAOYSA-N;DTXSID201141554;MFCD28501441;tert-butyl 3-iodo-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate;AKOS027331152;AT14587;SB12953;AS-40219;SY242743;CS-0130161;EN300-7407851;A929797;5-tert-butyloxycarbonyl-3-iodo-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl 3-iodopyrrolo[3,4-c]pyrazole-5(1H,4H,6H)-carboxylate;tert-Butyl 3-iodo-2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylate;tert-butyl 3-iodo-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate;tert-Butyl3-iodo-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate;1,1-Dimethylethyl 2,6-dihydro-3-iodopyrrolo[3,4-c]pyrazole-5(4H)-carboxylate	335.013075	2.15558	both	mcescaf	pluskal_nencka_mce_5001_D12_id
JKVFDNUEAQINCA-UHFFFAOYSA-N	JKVFDNUEAQINCA	CCNC(=O)Nc1cnc(OCC(=O)NCc2cc(OC)cc(OC)c2)cc1	CCNC(=O)Nc1cnc(OCC(=O)NCc2cc(OC)cc(OC)c2)cc1	N-[(3,5-DIMETHOXYPHENYL)METHYL]-2-({5-[(ETHYLCARBAMOYL)AMINO]PYRIDIN-2-YL}OXY)ACETAMIDE	N-[(3,5-DIMETHOXYPHENYL)METHYL]-2-({5-[(ETHYLCARBAMOYL)AMINO]PYRIDIN-2-YL}OXY)ACETAMIDE;AKOS021788950	388.17467	0.1128500000000016	both	mcescaf	pluskal_nencka_mce_5001_D12_id
BGAYGFKJZBWEAW-UHFFFAOYSA-N	BGAYGFKJZBWEAW	COC(=O)C1CCN(C(=O)Cc2noc(-c3ccc(OC)cc3)c2)CC1	COC(=O)C1CCN(C(=O)Cc2noc(-c3ccc(OC)cc3)c2)CC1	952986-95-7	952986-95-7;methyl 1-(2-(5-(4-methoxyphenyl)isoxazol-3-yl)acetyl)piperidine-4-carboxylate;methyl 1-{2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]acetyl}piperidine-4-carboxylate;methyl 1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]acetyl]piperidine-4-carboxylate;AKOS024487138;VU0627605-1;F5001-0865;Row83797	358.152872	1.4071599999999993	positive	mcescaf	pluskal_nencka_mce_5001_D12_id
NIIHVNPOAYTYTD-UHFFFAOYSA-N	NIIHVNPOAYTYTD	Cc1noc(C)c1S(=O)(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2	Cc1noc(C)c1S(=O)(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2	1795213-07-8	1795213-07-8;N-(furan-2-ylmethyl)-3,5-dimethyl-N-((1-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)methyl)isoxazole-4-sulfonamide;N-[(furan-2-yl)methyl]-3,5-dimethyl-N-({1-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)-1,2-oxazole-4-sulfonamide;AKOS024573340;F6503-5056;N-(furan-2-ylmethyl)-3,5-dimethyl-N-[(1-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-1,2-oxazole-4-sulfonamide;Row85155	390.136176	2.06147	positive	mcescaf	pluskal_nencka_mce_5001_D12_id
CPIYFCWIOFUYTK-UHFFFAOYSA-N	CPIYFCWIOFUYTK	O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1	O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1	1705091-61-7	1705091-61-7;(4-chlorophenyl)(4-(2-fluorophenoxy)-[1,4'-bipiperidin]-1'-yl)methanone;1'-(4-chlorobenzoyl)-4-(2-fluorophenoxy)-1,4'-bipiperidine;(4-chlorophenyl)-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]methanone;AKOS025090156;F6442-6855;Row76459	416.166684	4.109980000000003	positive	mcescaf	pluskal_nencka_mce_5001_D12_id
NJMVVEPMHOKWOQ-UHFFFAOYSA-N	NJMVVEPMHOKWOQ	CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1	CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1	4-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-methoxybenzyl)cyclohexanecarboxamide	4-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-methoxybenzyl)cyclohexanecarboxamide;4-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide;956405-70-2;STK514684;AKOS002230188;AKOS016304474;Z57790862;4-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)cyclohexanecarboxamide;Row232509	421.22868	3.690380000000003	both	mcescaf	pluskal_nencka_mce_5001_D13_id
QCVNEMDIXQHJNF-UHFFFAOYSA-N	QCVNEMDIXQHJNF	COc1cc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)ccc1	COc1cc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)ccc1	2034297-19-1	2034297-19-1;3-(1-((3-methoxyphenyl)sulfonyl)piperidin-3-yl)quinazolin-4(3H)-one;3-[1-(3-methoxybenzenesulfonyl)piperidin-3-yl]-3,4-dihydroquinazolin-4-one;AKOS032462262;F6559-0582;3-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]quinazolin-4-one;Row79690	399.125277	2.331949999999999	positive	mcescaf	pluskal_nencka_mce_5001_D13_id
KEXNFQKERKFIEG-UHFFFAOYSA-N	KEXNFQKERKFIEG	CCOc1c(S(=O)(=O)n2ccc(C)n2)cc(C(C)(C)C)cc1	CCOc1c(S(=O)(=O)n2ccc(C)n2)cc(C(C)(C)C)cc1	1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3-methylpyrazole	1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3-methylpyrazole;1003989-01-2;1-{[5-(tert-butyl)-2-ethoxyphenyl]sulfonyl}-3-methylpyrazole;AKOS002287194;AP-263/42911266;F1756-0370;Z1446647728;1-((5-(tert-butyl)-2-ethoxyphenyl)sulfonyl)-3-methyl-1H-pyrazole;4-tert-butyl-2-[(3-methyl-1H-pyrazol-1-yl)sulfonyl]phenyl ethyl ether;Row213096	322.135114	2.4448800000000004	positive	mcescaf	pluskal_nencka_mce_5001_D13_id
NGPGSVOZDHJAHM-UHFFFAOYSA-N	NGPGSVOZDHJAHM	O=C(CCc1ccccc1F)NC(c1cscc1)c1cccs1	O=C(CCc1ccccc1F)NC(c1cscc1)c1cccs1	2034306-13-1	2034306-13-1;3-(2-fluorophenyl)-N-(thiophen-2-yl(thiophen-3-yl)methyl)propanamide;3-(2-fluorophenyl)-N-[(thiophen-2-yl)(thiophen-3-yl)methyl]propanamide;3-(2-fluorophenyl)-N-[thiophen-2-yl(thiophen-3-yl)methyl]propanamide;AKOS026697459;F6556-8872;Row85164	345.065734	4.622970000000003	positive	mcescaf	pluskal_nencka_mce_5001_D13_id
ZERLCRMIANGMRF-UHFFFAOYSA-N	ZERLCRMIANGMRF	COCCn1c(C)cc(C)c(C(=O)Nc2cc3c(cc2)occc3=O)c1=O	COCCn1c(C)cc(C)c(C(=O)Nc2cc3c(cc2)occc3=O)c1=O	1-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(4-oxo-4H-chromen-6-yl)-1,2-dihydro-3-pyridinecarboxamide	1-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(4-oxo-4H-chromen-6-yl)-1,2-dihydro-3-pyridinecarboxamide;EiM08-38945;STL491375;AKOS027474592;AO-022/43512534;1-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(4-oxo-4H-chromen-6-yl)-1,2-dihydropyridine-3-carboxamide;Row193888	368.137222	3.296860000000001	positive	mcescaf	pluskal_nencka_mce_5001_D13_id
DMBWGHUEGICJDB-UHFFFAOYSA-N	DMBWGHUEGICJDB	O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)NCc1cccs1	O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)NCc1cccs1	1060356-64-0	1060356-64-0;4-phenyl-N-[4-({[(thiophen-2-yl)methyl]carbamoyl}methyl)phenyl]oxane-4-carboxamide;AKOS024497808;VU0635337-1;F5097-1202;N-(4-(2-oxo-2-((thiophen-2-ylmethyl)amino)ethyl)phenyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide;Row98068	434.166414	3.7491600000000025	both	mcescaf	pluskal_nencka_mce_5001_D13_id
WKZSBPYHBMXSIX-UHFFFAOYSA-N	WKZSBPYHBMXSIX	CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C	CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C	N-[1-(5-{[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-methylpropyl]-2-thiophenecarboxamide	N-[1-(5-{[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-methylpropyl]-2-thiophenecarboxamide;STL196826;AKOS000372170;AKOS022170744;AR-196/42726444;N-[1-(5-{[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-methylpropyl]thiophene-2-carboxamide;N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]thiophene-2-carboxamide;Row232373	486.096637	3.317740000000001	both	mcescaf	pluskal_nencka_mce_5001_D13_id
WWAGBBRRGDEFQY-UHFFFAOYSA-N	WWAGBBRRGDEFQY	O=C(Nc1cc2c(cc1)CCN2C(=O)C1CCCO1)C1CC1	O=C(Nc1cc2c(cc1)CCN2C(=O)C1CCCO1)C1CC1	1058202-50-8	1058202-50-8;N-(1-(tetrahydrofuran-2-carbonyl)indolin-6-yl)cyclopropanecarboxamide;N-[1-(oxolane-2-carbonyl)-2,3-dihydro-1H-indol-6-yl]cyclopropanecarboxamide;N-[1-(oxolane-2-carbonyl)-2,3-dihydroindol-6-yl]cyclopropanecarboxamide;F5098-0642;AKOS024498138;Row70757	300.147393	1.2872699999999997	both	mcescaf	pluskal_nencka_mce_5001_D13_id
AVTJVAJGMUWLBF-UHFFFAOYSA-N	AVTJVAJGMUWLBF	Cc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1	Cc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1	5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl (2-methyl-1,3-thiazol-4-yl)methyl sulfide	5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl (2-methyl-1,3-thiazol-4-yl)methyl sulfide;STK736718;AKOS001160831;4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole;AO-080/43441950;Z20248950;3-(2-furyl)-5-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}-4-phenyl-4H-1,2,4-triazole;3-(furan-2-yl)-5-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazole;4-({[5-(2-FURYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}METHYL)-2-METHYL-1,3-THIAZOLE;Row196648	354.060903	3.7970600000000014	positive	mcescaf	pluskal_nencka_mce_5001_D14_id
WTASGMXSUSQIDW-UHFFFAOYSA-N	WTASGMXSUSQIDW	Cc1cc(CC(=O)Nc2cc3c(cc2)CCN3C(=O)C(C)(C)C)ccc1	Cc1cc(CC(=O)Nc2cc3c(cc2)CCN3C(=O)C(C)(C)C)ccc1	1058231-32-5	1058231-32-5;N-[1-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indol-6-yl]-2-(3-methylphenyl)acetamide;AKOS024498076;VU0635578-1;N-(1-pivaloylindolin-6-yl)-2-(m-tolyl)acetamide;F5098-0435;Row84412	350.199428	3.1860700000000017	positive	mcescaf	pluskal_nencka_mce_5001_D14_id
NXQXSPHVCFZHNF-UHFFFAOYSA-N	NXQXSPHVCFZHNF	CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1	CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1	N-[4-(tert-butylsulfamoyl)phenyl]oxolane-2-carboxamide	N-[4-(tert-butylsulfamoyl)phenyl]oxolane-2-carboxamide;N-[4-(tert-butylsulfamoyl)phenyl]tetrahydrofuran-2-carboxamide;N-{4-[(tert-butylamino)sulfonyl]phenyl}tetrahydro-2-furancarboxamide;MLS001205853;CHEMBL1871501;HMS2813G08;STK129499;AKOS000652753;AKOS022077653;Tetrahydro-furan-2-carboxylic acid (4-tert-butylsulfamoyl-phenyl)-amide;SMR000523880;AJ-292/42218671;Row141954	326.130028	1.3922799999999995	negative	mcescaf	pluskal_nencka_mce_5001_D14_id
HKCIFTPSIQZCJI-UHFFFAOYSA-N	HKCIFTPSIQZCJI	CC(=O)Nc1ccc(NC(=O)Cn2c3c(CCC3)c(=O)n(C3CCCCC3)c2=O)cc1	CC(=O)Nc1ccc(NC(=O)Cn2c3c(CCC3)c(=O)n(C3CCCCC3)c2=O)cc1	N-(4-acetamidophenyl)-2-(3-cyclohexyl-2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)acetamide	N-(4-acetamidophenyl)-2-(3-cyclohexyl-2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)acetamide;STL276036;AKOS016374687;VU0636103-1;SR-01000921082;SR-01000921082-1;F5111-0038;N-(4-acetamidophenyl)-2-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)acetamide;N-[4-(acetylamino)phenyl]-2-(3-cyclohexyl-2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)acetamide;1018129-60-6;Row75277	424.211055	3.530140000000002	both	mcescaf	pluskal_nencka_mce_5001_D14_id
ZLBGMKAAMMWOGR-UHFFFAOYSA-N	ZLBGMKAAMMWOGR	CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1	CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1	AKOS016023939	AKOS016023939;AU-059/43522010;N-(4-(dimethylamino)-2-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}phenyl)-2,2-dimethylpropanamide;Row239848	370.161661	2.804450000000001	positive	mcescaf	pluskal_nencka_mce_5001_D14_id
OWWSWMABYXJQIR-UHFFFAOYSA-N	OWWSWMABYXJQIR	O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1	O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1	HMS3495N05	HMS3495N05;AKOS006978759;6-CHLORO-7-{[2-(MORPHOLINE-4-CARBONYL)PYRROLIDIN-1-YL]SULFONYL}-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE	429.076134	-0.2682299999999992	both	mcescaf	pluskal_nencka_mce_5001_D14_id
SIMMERYTDTUTEI-UHFFFAOYSA-N	SIMMERYTDTUTEI	Cc1noc2c1ccc(OCC(O)COc1cc3c(cc1)c(C)no3)c2	Cc1noc2c1ccc(OCC(O)COc1cc3c(cc1)c(C)no3)c2	1,3-bis[(3-methyl-1,2-benzisoxazol-6-yl)oxy]-2-propanol	1,3-bis[(3-methyl-1,2-benzisoxazol-6-yl)oxy]-2-propanol;AQ-150/42303214;1,3-bis[(3-methyl-1,2-benzoxazol-6-yl)oxy]propan-2-ol;Row229951	354.121572	1.51346	negative	mcescaf	pluskal_nencka_mce_5001_D14_id
ICRQWLLPESJOOB-UHFFFAOYSA-N	ICRQWLLPESJOOB	O=S(=O)(c1c(Nc2cccc(C(F)(F)F)c2)ccnc1)N1CCOCC1	O=S(=O)(c1c(Nc2cccc(C(F)(F)F)c2)ccnc1)N1CCOCC1	CHEMBL4097020	CHEMBL4097020;3-(4-morpholinylsulfonyl)-N-[3-(trifluoromethyl)phenyl]-4-pyridinamine;3-morpholin-4-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine;BDBM50238120;AJ-333/09218035;Row142139	387.086447	1.94096	both	mcescaf	pluskal_nencka_mce_5001_D14_id
HWMROZJOLOPEOJ-UHFFFAOYSA-N	HWMROZJOLOPEOJ	Cc1cc2c(cc1)nc(NC(=O)Cc1cc3c(cc1)OCC3)s2	Cc1cc2c(cc1)nc(NC(=O)Cc1cc3c(cc1)OCC3)s2	2-(2,3-Dihydrobenzofuran-5-yl)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide	2-(2,3-Dihydrobenzofuran-5-yl)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide;1262138-64-6;2-(2,3-dihydro-1-benzofuran-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;MFCD18785834;CS-0196644;AO-854/43447247	324.093249	2.2852500000000004	both	mcescaf	pluskal_nencka_mce_5001_D15_id
QZSDVMVHEORBIK-UHFFFAOYSA-N	QZSDVMVHEORBIK	O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21	O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21	4-(8-(phenethylsulfonyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl)morpholine	4-(8-(phenethylsulfonyl)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl)morpholine;2210137-69-0;4-[8-(2-phenylethanesulfonyl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-2-yl]morpholine;AKOS040706887;F6612-0076;4-[8-(2-phenylethylsulfonyl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]morpholine;Row79163	388.156912	0.7676600000000005	positive	mcescaf	pluskal_nencka_mce_5001_D15_id
UVXRBYVITJZRSJ-UHFFFAOYSA-N	UVXRBYVITJZRSJ	Cc1c(C(=O)Oc2c(C)c(Cl)ccc2)sc(Cl)n1	Cc1c(C(=O)Oc2c(C)c(Cl)ccc2)sc(Cl)n1	3-chloro-2-methylphenyl2-chloro-4-methyl-1,3-thiazole-5-carboxylate	3-chloro-2-methylphenyl2-chloro-4-methyl-1,3-thiazole-5-carboxylate;(3-chloro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate;AP-501/42583411;Row218635	300.973105	3.6594000000000015	missing	mcescaf	pluskal_nencka_mce_5001_D15_id
HPKDIVGHRACVSO-UHFFFAOYSA-N	HPKDIVGHRACVSO	COc1ccc(-c2nc3c(c(C(=O)N4CCOCC4)c2)c(C)nn3C2CCS(=O)(=O)C2)cc1	COc1ccc(-c2nc3c(c(C(=O)N4CCOCC4)c2)c(C)nn3C2CCS(=O)(=O)C2)cc1	1021075-04-6	1021075-04-6;(1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)(morpholino)methanone;3-[6-(4-methoxyphenyl)-3-methyl-4-(morpholine-4-carbonyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-1lambda6-thiolane-1,1-dione;AKOS016387641;VU0636379-1;F5121-0346;[1-(1,1-dioxothiolan-3-yl)-6-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]-morpholin-4-ylmethanone;Row83092	470.162391	0.8670499999999999	positive	mcescaf	pluskal_nencka_mce_5001_D15_id
TZPYVFIDQCCPFR-UHFFFAOYSA-N	TZPYVFIDQCCPFR	O=S(=O)(Nc1cc2c(cc1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)o1	O=S(=O)(Nc1cc2c(cc1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)o1	5-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-sulfonamide	5-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-sulfonamide;HMS3563A10;AKOS021972288	403.083806	1.3209299999999995	both	mcescaf	pluskal_nencka_mce_5001_D15_id
PUMHKXIVRRHFAA-UHFFFAOYSA-N	PUMHKXIVRRHFAA	CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC	CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC	1013778-33-0	1013778-33-0;2-((5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(indolin-1-yl)ethanone;1-(2,3-dihydro-1H-indol-1-yl)-2-{[5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one;1-(2,3-dihydroindol-1-yl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone;AKOS024488001;F5003-0562;Row90400	426.183795	1.875739999999999	positive	mcescaf	pluskal_nencka_mce_5001_D15_id
AGLOKSSTUVDSHQ-UHFFFAOYSA-N	AGLOKSSTUVDSHQ	Cc1cc2c(cc1)cc(CCC(=O)N1CCCN(c3ncccn3)CC1)c(=O)[nH]2	Cc1cc2c(cc1)cc(CCC(=O)N1CCCN(c3ncccn3)CC1)c(=O)[nH]2	3-(2-HYDROXY-7-METHYLQUINOLIN-3-YL)-1-[4-(PYRIMIDIN-2-YL)-1,4-DIAZEPAN-1-YL]PROPAN-1-ONE	3-(2-HYDROXY-7-METHYLQUINOLIN-3-YL)-1-[4-(PYRIMIDIN-2-YL)-1,4-DIAZEPAN-1-YL]PROPAN-1-ONE;AKOS021915410	391.200825	2.27946	positive	mcescaf	pluskal_nencka_mce_5001_D15_id
CRZFKQDDRSZFHO-UHFFFAOYSA-N	CRZFKQDDRSZFHO	CCOC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C	CCOC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C	1014074-07-7	1014074-07-7;ethyl 2-((5-(3-methoxy-1-methyl-1H-pyrazol-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetate;ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate;ethyl 2-{[5-(3-methoxy-1-methyl-1H-pyrazol-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate;AKOS024487863;F5003-0099;Row70946	311.10521	-0.0710399999999999	positive	mcescaf	pluskal_nencka_mce_5001_D15_id
BUWSTNBCEICZJP-UHFFFAOYSA-N	BUWSTNBCEICZJP	Cc1nn(C)c(C)c1CCCN(C)C(=O)COc1ncc(NC(=O)C2CC2)cc1	Cc1nn(C)c(C)c1CCCN(C)C(=O)COc1ncc(NC(=O)C2CC2)cc1	N-[6-({METHYL[3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPYL]CARBAMOYL}METHOXY)PYRIDIN-3-YL]CYCLOPROPANECARBOXAMIDE	N-[6-({METHYL[3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPYL]CARBAMOYL}METHOXY)PYRIDIN-3-YL]CYCLOPROPANECARBOXAMIDE;AKOS021813589	399.22704	1.2432899999999998	both	mcescaf	pluskal_nencka_mce_5001_D16_id
MMGBWQXPHCBIBW-UHFFFAOYSA-N	MMGBWQXPHCBIBW	CC1CCCN(CC(O)COc2cc3c(cc2)CCC3)C1	CC1CCCN(CC(O)COc2cc3c(cc2)CCC3)C1	Oprea1_149300	"Oprea1_149300;Oprea1_669525;AKOS016287584;1216425-08-9;Row69131;1-((2,3-dihydro-1H-inden-5-yl)oxy)-3-(3-methylpiperidin-1-yl)propan-2-ol hydrochloride;1-(2,3-DIHYDRO-1H-INDEN-5-YLOXY)-3-(3-METHYLPIPERIDIN-1-YL)PROPAN-2-OL HYDROCHLORIDE;AKOS026678933;F1032-0005;""1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3-methylpiperidin-1-yl)propan-2-ol;hydrochloride"""	289.204179	2.07507	positive	mcescaf	pluskal_nencka_mce_5001_D16_id
FOEYCBIOXZGYGM-UHFFFAOYSA-N	FOEYCBIOXZGYGM	Cn1nc(CN(C2CCCC2)S(=O)(=O)c2cccs2)cc1C1CC1	Cn1nc(CN(C2CCCC2)S(=O)(=O)c2cccs2)cc1C1CC1	1798529-96-0	1798529-96-0;N-cyclopentyl-N-((5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl)thiophene-2-sulfonamide;N-cyclopentyl-N-[(5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl]thiophene-2-sulfonamide;N-cyclopentyl-N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]thiophene-2-sulfonamide;AKOS024573287;F6503-4580;Row79206	365.123169	3.275070000000002	positive	mcescaf	pluskal_nencka_mce_5001_D16_id
YOWMHJJVEKJJKY-UHFFFAOYSA-N	YOWMHJJVEKJJKY	O=C1CCCC2=C1C(c1ccccc1Cl)N1NC(c3ccncc3)=NC1=N2	O=C1CCCC2=C1C(c1ccccc1Cl)N1NC(c3ccncc3)=NC1=N2	539850-40-3	539850-40-3;Row89546;9-(2-chlorophenyl)-2-(pyridin-4-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one;9-(2-chlorophenyl)-2-(pyridin-4-yl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one;Oprea1_100220;AKOS024604094;SR-01000011031;SR-01000011031-1;F1264-4407;9-(2-chlorophenyl)-2-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one	377.104338	3.310380000000001	both	mcescaf	pluskal_nencka_mce_5001_D16_id
OIAUJSAYADDJJY-UHFFFAOYSA-N	OIAUJSAYADDJJY	CCOc1ccc(N2CC(c3nc4c(cc(C)cc4)[nH]3)CC2=O)cc1	CCOc1ccc(N2CC(c3nc4c(cc(C)cc4)[nH]3)CC2=O)cc1	630091-43-9	630091-43-9;1-(4-ethoxyphenyl)-4-(5-methyl-1H-benzimidazol-2-yl)pyrrolidin-2-one;1-(4-ethoxyphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-2-one;1-(4-ETHOXYPHENYL)-4-(5-METHYL-1H-1,3-BENZODIAZOL-2-YL)PYRROLIDIN-2-ONE;STL257740;AKOS001361309;AKOS016104764;NCGC00301638-01;VU0607474-1;AB00683656-01;AB00683656-02;Z57370078;F3257-0258;1-(4-ethoxyphenyl)-4-(5-methyl-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one;Row86696	335.163377	2.4096600000000006	both	mcescaf	pluskal_nencka_mce_5001_D16_id
YXTCNJAGKBWVJY-UHFFFAOYSA-N	YXTCNJAGKBWVJY	O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1	O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1	379239-21-1	379239-21-1;2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-3-phenyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one;2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-3-phenyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one;Oprea1_597745;STL307268;AKOS000807427;2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;Z17274869;F1174-3077;2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-3-phenyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one;Row101030	453.06394	4.683630000000004	positive	mcescaf	pluskal_nencka_mce_5001_D16_id
IOSWARZMSCJDMV-UHFFFAOYSA-N	IOSWARZMSCJDMV	COC(=O)c1c(NC(=O)C2=Cc3ccccc3OC2)cc(Cl)cc1	COC(=O)c1c(NC(=O)C2=Cc3ccccc3OC2)cc(Cl)cc1	887346-47-6	887346-47-6;methyl 4-chloro-2-(2H-chromene-3-carboxamido)benzoate;METHYL 4-CHLORO-2-(2H-CHROMENE-3-AMIDO)BENZOATE;methyl 4-chloro-2-(2H-chromene-3-carbonylamino)benzoate;STL017644;AKOS002255563;VU0607120-1;F3244-0252;methyl 4-chloro-2-[(2H-chromen-3-ylcarbonyl)amino]benzoate;Row100397	343.061136	2.588660000000001	missing	mcescaf	pluskal_nencka_mce_5001_D16_id
TTXOCWSUNZFBGU-UHFFFAOYSA-N	TTXOCWSUNZFBGU	Clc1c2cccnc2c2OCN(CCCN3CCOCC3)Cc2c1	Clc1c2cccnc2c2OCN(CCCN3CCOCC3)Cc2c1	438486-41-0	438486-41-0;4-(3-{6-chloro-2H,3H,4H-[1,3]oxazino[5,6-h]quinolin-3-yl}propyl)morpholine;IFLab1_004730;Oprea1_601032;Oprea1_860768;SCHEMBL20530725;HMS1425G22;STL487959;AKOS000807979;6-chloro-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine;6-chloro-3-(3-morpholinopropyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline;IDI1_010485;SR-01000035376;SR-01000035376-1;Z56850327;F1094-0169;6-chloro-3-[3-(morpholin-4-yl)propyl]-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline;Row81656	347.140055	1.81686	missing	mcescaf	pluskal_nencka_mce_5001_D16_id
YXAPDJGWGYQIQW-UHFFFAOYSA-N	YXAPDJGWGYQIQW	Cc1nc(C)c(-c2nn(CC3CCNCC3)c(=O)cc2)s1	Cc1nc(C)c(-c2nn(CC3CCNCC3)c(=O)cc2)s1	6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[(piperidin-4-yl)methyl]-2,3-dihydropyridazin-3-one	6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[(piperidin-4-yl)methyl]-2,3-dihydropyridazin-3-one;2640866-79-9;AKOS040693958;F1909-1794;Row58020	304.135782	2.3936900000000003	positive	mcescaf	pluskal_nencka_mce_5001_D17_id
CMEQGUXCJOZBLB-UHFFFAOYSA-N	CMEQGUXCJOZBLB	CCC(C(=O)NCCOC)n1cc(-c2nc(C)no2)ccc1=O	CCC(C(=O)NCCOC)n1cc(-c2nc(C)no2)ccc1=O	1396573-51-5	1396573-51-5;N-(2-methoxyethyl)-2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxopyridin-1(2H)-yl]butanamide;N-(2-methoxyethyl)-2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-1,2-dihydropyridin-1-yl]butanamide;N-(2-methoxyethyl)-2-(5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxopyridin-1(2H)-yl)butanamide;AKOS024544488;VU0541100-1;F6247-1684;N-(2-METHOXYETHYL)-2-[5-(3-METHYL-1,2,4-OXADIAZOL-5-YL)-2-OXOPYRIDIN-1-YL]BUTANAMIDE;Row65506	320.148455	1.3855799999999998	missing	mcescaf	pluskal_nencka_mce_5001_D17_id
PUHBOQQGBZOLLZ-UHFFFAOYSA-N	PUHBOQQGBZOLLZ	CC(C)(C)OC(=O)NC1CCN(C2CCS(=O)(=O)C2)CC1	CC(C)(C)OC(=O)NC1CCN(C2CCS(=O)(=O)C2)CC1	2034613-88-0	2034613-88-0;tert-butyl (1-(1,1-dioxidotetrahydrothiophen-3-yl)piperidin-4-yl)carbamate;tert-butyl N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)piperidin-4-yl]carbamate;AKOS026679494;F1907-2439;tert-butyl N-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]carbamate;Row73524	318.161328	1.1626000000000003	positive	mcescaf	pluskal_nencka_mce_5001_D17_id
SUCRVEWGWOONEG-SSDVNMTOSA-N	SUCRVEWGWOONEG	Cc1cc(C)c(N2CC(C(=O)NN=Cc3ccc(Br)cc3)CC2=O)cc1	Cc1cc(C)c(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)cc1	N'-[(E)-(4-bromophenyl)methylidene]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carbohydrazide	N'-[(E)-(4-bromophenyl)methylidene]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carbohydrazide;STK747600;AKOS001721456;AKOS022011207;SR-01000116042;SR-01000116042-1;N'-(4-bromobenzylidene)-1-(2,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarbohydrazide;N-[(E)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide;Row118585	413.073889	3.0244000000000018	both	mcescaf	pluskal_nencka_mce_5001_D17_id
NQULCSAOIHKHKF-UHFFFAOYSA-N	NQULCSAOIHKHKF	COC(=O)c1c(Cl)cc(C2(NC(=O)OC(C)(C)C)CC2)cc1	COC(=O)c1c(Cl)cc(C2(NC(=O)OC(C)(C)C)CC2)cc1	2380041-34-7	2380041-34-7;methyl 4-(1-{[(tert-butoxy)carbonyl]amino}cyclopropyl)-2-chlorobenzoate;AKOS040694053;Methyl 2-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;Row74646	325.108086	3.5309800000000022	missing	mcescaf	pluskal_nencka_mce_5001_D17_id
IKIJPDJVSCIOGM-UHFFFAOYSA-N	IKIJPDJVSCIOGM	Cc1nc2nc(CN3CCCC(C)C3)nn2c(N2CCC(C)CC2)c1	Cc1nc2nc(CN3CCCC(C)C3)nn2c(N2CCC(C)CC2)c1	4-METHYL-1-{5-METHYL-2-[(3-METHYLPIPERIDIN-1-YL)METHYL]-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}PIPERIDINE	4-METHYL-1-{5-METHYL-2-[(3-METHYLPIPERIDIN-1-YL)METHYL]-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}PIPERIDINE;HMS3563F12;AKOS021890672	342.253195	2.19668	positive	mcescaf	pluskal_nencka_mce_5001_D17_id
TUDNIEYUZVVENI-UHFFFAOYSA-N	TUDNIEYUZVVENI	Cc1c(F)c(=O)[nH]c(N2CC(N(C)C(=O)OC(C)(C)C)C2)n1	Cc1c(F)c(=O)[nH]c(N2CC(N(C)C(=O)OC(C)(C)C)C2)n1	AKOS040853742	AKOS040853742;Row69671	312.159769	1.73749	both	mcescaf	pluskal_nencka_mce_5001_D17_id
IHBYEWXAIRYQSC-UHFFFAOYSA-N	IHBYEWXAIRYQSC	COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cc(C)cc2)c1=O	COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cc(C)cc2)c1=O	SMR000025258	SMR000025258;3-[1-{2-[(2,4-dimethylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(3-methoxypropyl)propanamide;MLS000090654;MLS000876673;CHEMBL1519142;HMS2295I14;AKOS001794274;3-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide;F0922-0772;899919-87-0;Row93799	466.22162	2.8428700000000005	both	mcescaf	pluskal_nencka_mce_5001_D17_id
RGFUIFCUUUZBPH-UHFFFAOYSA-N	RGFUIFCUUUZBPH	CC(C)(C)c1nn(CC2CCN(CC3(O)CCOCC3)CC2)c(=O)cc1	CC(C)(C)c1nn(CC2CCN(CC3(O)CCOCC3)CC2)c(=O)cc1	6-tert-butyl-2-({1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl}methyl)-2,3-dihydropyridazin-3-one	6-tert-butyl-2-({1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl}methyl)-2,3-dihydropyridazin-3-one;2189368-28-1;AKOS032850406;F6594-0445;6-tert-butyl-2-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]pyridazin-3-one;Row57739	363.252192	2.6394800000000007	positive	mcescaf	pluskal_nencka_mce_5001_D18_id
UUNFMWCFUFASMV-UHFFFAOYSA-N	UUNFMWCFUFASMV	O=C(Cc1cc(F)ccc1)N1CCC(Nc2cccn3ncnc23)CC1	O=C(Cc1cc(F)ccc1)N1CCC(Nc2cccn3ncnc23)CC1	2-(3-FLUOROPHENYL)-1-[4-({[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-8-YL}AMINO)PIPERIDIN-1-YL]ETHAN-1-ONE	2-(3-FLUOROPHENYL)-1-[4-({[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-8-YL}AMINO)PIPERIDIN-1-YL]ETHAN-1-ONE;AKOS024452492	353.165188	1.86447	missing	mcescaf	pluskal_nencka_mce_5001_D18_id
ZGUXVWXGNUPKJY-UHFFFAOYSA-N	ZGUXVWXGNUPKJY	CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1	CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1	2-(4-ethoxyphenyl)-3a,9-diphenylperhydro-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazole-1,3-dione	2-(4-ethoxyphenyl)-3a,9-diphenylperhydro-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazole-1,3-dione;AO-081/40738375;4-(4-ethoxyphenyl)-2,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione;2-(4-ethoxyphenyl)-3a,9-diphenyltetrahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazole-1,3(2H,3aH)-dione;Row197129	453.205242	3.1953600000000018	positive	mcescaf	pluskal_nencka_mce_5001_D18_id
NPMNFDZUHXLTEI-UHFFFAOYSA-N	NPMNFDZUHXLTEI	N#Cc1cc(Cl)c(N2CCC(COc3ncc(F)cc3)C2)nc1	N#Cc1cc(Cl)c(N2CCC(COc3ncc(F)cc3)C2)nc1	5-chloro-6-(3-{[(5-fluoropyridin-2-yl)oxy]methyl}pyrrolidin-1-yl)pyridine-3-carbonitrile	5-chloro-6-(3-{[(5-fluoropyridin-2-yl)oxy]methyl}pyrrolidin-1-yl)pyridine-3-carbonitrile;2549035-04-1;AKOS040726490;F6761-0871;5-Chloro-6-(3-(((5-fluoropyridin-2-yl)oxy)methyl)pyrrolidin-1-yl)nicotinonitrile	332.084017	2.14835	positive	mcescaf	pluskal_nencka_mce_5001_D18_id
JHFTZDIBPBWDSZ-UHFFFAOYSA-N	JHFTZDIBPBWDSZ	Cc1ccccc1-n1nc2CSCc2c1NC(=O)c1nccnc1	Cc1ccccc1-n1nc2CSCc2c1NC(=O)c1nccnc1	1219906-44-1	1219906-44-1;N-[2-(2-methylphenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]pyrazine-2-carboxamide;AKOS024616407;F1878-0709;N-(2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)pyrazine-2-carboxamide;Row75533	337.099731	2.1803600000000003	missing	mcescaf	pluskal_nencka_mce_5001_D18_id
JWSUUIAFZDEQOE-UHFFFAOYSA-N	JWSUUIAFZDEQOE	Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCC1	Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCC1	HMS3514G08	HMS3514G08;AKOS006912204;N-CYCLOHEXYL-1-METHYL-4-(PIPERIDINE-1-SULFONYL)-1H-PYRROLE-2-CARBOXAMIDE	353.177313	2.099479999999999	negative	mcescaf	pluskal_nencka_mce_5001_D18_id
NHLATNGZFCVBIO-UHFFFAOYSA-N	NHLATNGZFCVBIO	COc1ccc(-c2cnc(SCCNC(=O)C(C)(C)C)[nH]2)cc1	COc1ccc(-c2cnc(SCCNC(=O)C(C)(C)C)[nH]2)cc1	897455-56-0	897455-56-0;N-(2-((5-(4-methoxyphenyl)-1H-imidazol-2-yl)thio)ethyl)pivalamide;N-(2-{[5-(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl}ethyl)-2,2-dimethylpropanamide;N-[2-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,2-dimethylpropanamide;AKOS024662949;VU0495226-1;F2605-0119;Row72506	333.151098	2.38926	both	mcescaf	pluskal_nencka_mce_5001_D18_id
ILQBTJWDTHYRJX-UHFFFAOYSA-N	ILQBTJWDTHYRJX	Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1	Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1	2-(5-{[(2,4-dimethylphenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-[(thiophen-2-yl)methyl]acetamide	2-(5-{[(2,4-dimethylphenyl)methyl]sulfanyl}-3-oxo-2H,3H-imidazo[1,2-c]quinazolin-2-yl)-N-[(thiophen-2-yl)methyl]acetamide;959551-75-8;2-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)acetamide;CHEMBL1512616;HMS1909J16;AKOS002083075;AKOS021900306;NCGC00138432-01;BRD-A36538824-001-01-6;K279-1083;F6548-3903;Row86891	488.134068	4.309180000000003	both	mcescaf	pluskal_nencka_mce_5001_D18_id
CWLPMFLTSXIFMQ-UHFFFAOYSA-N	CWLPMFLTSXIFMQ	CCOC(=O)c1c2cc(NC(=O)C3CC=CCC3)ccn2nc1	CCOC(=O)c1c2cc(NC(=O)C3CC=CCC3)ccn2nc1	1396868-40-8	1396868-40-8;ethyl 5-(cyclohex-3-ene-1-amido)pyrazolo[1,5-a]pyridine-3-carboxylate;AKOS024548810;VU0544228-1;F6349-0247;ethyl 5-(cyclohex-3-enecarboxamido)pyrazolo[1,5-a]pyridine-3-carboxylate;ethyl 5-(cyclohex-3-ene-1-carboxamido)pyrazolo[1,5-a]pyridine-3-carboxylate;Row78649	313.142641	2.15627	both	mcescaf	pluskal_nencka_mce_5001_D19_id
IGTWEHIQAJNIDQ-UHFFFAOYSA-N	IGTWEHIQAJNIDQ	O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1	O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1	AKOS024453094	AKOS024453094;[3-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)piperidino](2-thienyl)methanone;3-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)-1-(thiophene-2-carbonyl)piperidine	302.120132	2.5992700000000006	both	mcescaf	pluskal_nencka_mce_5001_D19_id
QTZJYQKPRYOMFX-UHFFFAOYSA-N	QTZJYQKPRYOMFX	CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3CCCn23)c1	CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3CCCn23)c1	1704571-09-4	1704571-09-4;2-ethoxy-N-(3-{5H,6H,7H-pyrrolo[1,2-a]imidazol-3-yl}phenyl)benzene-1-sulfonamide;N-(3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl)-2-ethoxybenzenesulfonamide;N-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-ethoxybenzenesulfonamide;AKOS024849305;F6349-1071;Row95468	383.130363	2.31004	both	mcescaf	pluskal_nencka_mce_5001_D19_id
XKDULLWMUQNBLU-UHFFFAOYSA-N	XKDULLWMUQNBLU	COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1	COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1	1-ACETYL-N-BENZYL-4-(N-CYCLOPENTYL4-METHOXYBENZAMIDO)PIPERIDINE-4-CARBOXAMIDE	1-ACETYL-N-BENZYL-4-(N-CYCLOPENTYL4-METHOXYBENZAMIDO)PIPERIDINE-4-CARBOXAMIDE;AKOS002036013;BRD-K09887925-001-01-6	477.262757	3.2056700000000014	both	mcescaf	pluskal_nencka_mce_5001_D19_id
VRLKEACNNHZYTN-UHFFFAOYSA-N	VRLKEACNNHZYTN	CN1CCN(c2ncc3c(=O)n(CC4CCCO4)ccc3n2)CC1	CN1CCN(c2ncc3c(=O)n(CC4CCCO4)ccc3n2)CC1	2-(4-methylpiperazin-1-yl)-6-(tetrahydrofuran-2-ylmethyl)pyrido[4,3-d]pyrimidin-5(6H)-one	2-(4-methylpiperazin-1-yl)-6-(tetrahydrofuran-2-ylmethyl)pyrido[4,3-d]pyrimidin-5(6H)-one;925627-68-5;STK790110;AKOS003080405;AKOS016236839;2-(4-methyl-1-piperazinyl)-6-(tetrahydro-2-furanylmethyl)pyrido[4,3-d]pyrimidin-5(6H)-one;2-(4-methylpiperazin-1-yl)-6-[(oxolan-2-yl)methyl]-5H,6H-pyrido[4,3-d]pyrimidin-5-one	329.185175	0.8131599999999997	positive	mcescaf	pluskal_nencka_mce_5001_D19_id
LJZHACRGZWYTAX-UHFFFAOYSA-N	LJZHACRGZWYTAX	N#Cc1nc(F)c[nH]c1=O	N#Cc1nc(F)c[nH]c1=O	356783-31-8	"356783-31-8;6-Fluoro-3-oxo-3,4-dihydropyrazine-2-carbonitrile;6-fluoro-3-hydroxypyrazine-2-carbonitrile;5-fluoro-2-oxo-1H-pyrazine-3-carbonitrile;2-Pyrazinecarbonitrile, 6-fluoro-3,4-dihydro-3-oxo-;6-fluoro-3-oxo-3,4-dihydro-2-pyrazinecarbonitrile;MFCD19226655;SCHEMBL1336348;6-FLUORO-3,4-DIHYDRO-3-OXO-2-PYRAZINECARBONITRILE;LJZHACRGZWYTAX-UHFFFAOYSA-N;DTXSID601232602;AMY18689;CS-M1938;AKOS005166861;AKOS037649705;CS-13411;SY273803;6-fluoro-3-hydroxy-2-pyrazinecarbonitrile;6-fluoro-3-hydroxypyrazine-2- carbonitrile;F12644;A912650;1137606-74-6;6-Fluoro-3-oxo-3,4-dihydropyrazine-2-carbonitrile compound with dicyclohexylamine (1:1);""N-cyclohexylcyclohexanamine;5-fluoro-2-oxo-1H-pyrazine-3-carbonitrile"";AS-79959;CS-0115543;E81432"	139.01819	0.6258599999999999	negative	mcescaf	pluskal_nencka_mce_5001_D19_id
QVUBIQNXHRPJKK-IMTBSYHQSA-N	QVUBIQNXHRPJKK	NC1CC1c1cc(F)c(F)cc1	N[C@@H]1C[C@H]1c1cc(F)c(F)cc1	220352-38-5	"220352-38-5;(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine;1006614-49-8;(1R,2S)-2-(3,4-DIFLUOROPHENYL)CYCLOPROPAN-1-AMINE;Cyclopropanamine, 2-(3,4-difluorophenyl)-, (1R,2S)-;(1R,2S)-2-(3,4-DIFLUORO-PHENYL)-CYCLOPROPYLAMINE;(1R,2S)-rel-2-(3,4-Difluorophenyl)cyclopropanamine;OIY4B72TG1;Cyclopropanamine, 2-(3,4-difluorophenyl)-, (1R,2S)-rel-;(1R,2S)-2-(3,4-difluorophenyl)cyclopropylamine;2-(3,4-Difluorophenyl)cyclopropanamine, (1R,2S)-;(1R, 2S)-Rel-2-(3, 4-Difluorophenyl)cyclopropanamine;UNII-OIY4B72TG1;SCHEMBL245340;CHEMBL4589166;DTXSID70431443;QVUBIQNXHRPJKK-IMTBSYHQSA-N;MFCD16621156;AKOS015951193;AC-25874;AM20090745;CS-0006751;EN300-196974;EN300-1855180;A850997;(1r-trans)-2-(3,4-difluorophenyl)cyclopropanamine;F1916-7272;rac-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(1R,2S)-2-(3,4-DIFLUOROPHENYL)-CYCLOPROPANAMINE;(1R TRANS)-2-(3,4-DIFLUOROPHENYL)CYCLOPROPANE AMINE;TRANS-(1R,2S)-2-(3,4-DIFLUOROPHENYL)CYCLOPROPYLAMINE;376608-71-8;(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanaminium (2R)-hydroxy(phenyl)ethanoate;(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (R)-2-hydroxy-2-phenylacetate;TH0OSF4LF9;(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (2R)-Hydroxy(phenyl)ethanoate;""(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2R)-2-hydroxy-2-phenylacetic acid"";(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine R-mandelate;(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (R)-2-hydroxy-2-phenylacetic acid;MFCD21362980;""(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine; (2R)-2-hydroxy-2-phenylacetic acid"";trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropanamine (2R)-2-hydroxy-2-phenylethanoate;EX-7182;UNII-TH0OSF4LF9;C17H17F2NO3;DTXSID60433193;(1R,2S)-2-(3,4-Difluorophenyl) cyclopropanaminium (2R)-hydroxy(phenyl)ethanoat;CS-M1881;AKOS022186450;AM85747;AC-27491;AS-51549;P12919;(1R,2S)-2-(3,4-difluorophenyl)cyclopropanamine D-Mandelic acid;(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine  (2R)-2-hydroxy-2-phenylacetic acid;(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine (2R)-2-hydroxy-2-phenylacetic acid;""(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine;  (2R)-2-hydroxy-2-phenylacetic acid"";(1R,2S)-2-(3,4-difluorophenyl)cyclopropanamine(R)-2-hydroxy-2-phenylacetate;""(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine; (R)-2-hydroxy-2-phenylacetate"";(2R)-Hydroxy(phenyl)acetic acid--(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine (1/1)"	169.070306	1.7246899999999998	positive	mcescaf	pluskal_nencka_mce_5001_D19_id
UZYQTYHQEJLRDZ-UHFFFAOYSA-N	UZYQTYHQEJLRDZ	O=C(NCCCN1CCOCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1	O=C(NCCCN1CCOCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1	N-(2-FLUOROPHENYL)-5-[(4-{[3-(MORPHOLIN-4-YL)PROPYL]CARBAMOYL}PHENOXY)METHYL]-1,3,4-THIADIAZOLE-2-CARBOXAMIDE	N-(2-FLUOROPHENYL)-5-[(4-{[3-(MORPHOLIN-4-YL)PROPYL]CARBAMOYL}PHENOXY)METHYL]-1,3,4-THIADIAZOLE-2-CARBOXAMIDE;AKOS002137228	499.168954	1.95345	both	mcescaf	pluskal_nencka_mce_5001_D19_id
QUWSCNHOMODVPP-UHFFFAOYSA-N	QUWSCNHOMODVPP	Cc1cc(I)c(OCCOCCNC2CCCC2)cc1	Cc1cc(I)c(OCCOCCNC2CCCC2)cc1	N-cyclopentyl-N-{2-[2-(2-iodo-4-methylphenoxy)ethoxy]ethyl}amine	N-cyclopentyl-N-{2-[2-(2-iodo-4-methylphenoxy)ethoxy]ethyl}amine;AJ-292/42547252;N-[2-[2-(2-iodo-4-methylphenoxy)ethoxy]ethyl]cyclopentanamine;Row142012	389.085177	3.0101000000000013	positive	mcescaf	pluskal_nencka_mce_5001_D20_id
RZQKUKMLSGTKAO-UHFFFAOYSA-N	RZQKUKMLSGTKAO	CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1	CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1	ethyl 4-methyl-5-[4-(methylsulfonyl)benzoyl]-1,3-thiazol-2-ylcarbamate	ethyl 4-methyl-5-[4-(methylsulfonyl)benzoyl]-1,3-thiazol-2-ylcarbamate;AR-434/43295103;ethyl N-[4-methyl-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]carbamate;Row233047	368.050064	2.00167	both	mcescaf	pluskal_nencka_mce_5001_D20_id
WTAUDEUPLYEARO-UHFFFAOYSA-N	WTAUDEUPLYEARO	COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2	COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2	methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromene-5-carboxylate	methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromene-5-carboxylate;methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,6,7-tetrahydropyrano[3,2-g]chromene-5-carboxylate;AP-960/42656336;Row223976	334.178024	2.13764	positive	mcescaf	pluskal_nencka_mce_5001_D20_id
FFWRWMBRFPWFEG-UHFFFAOYSA-N	FFWRWMBRFPWFEG	CSc1cc(C(=O)Nc2cccn3c(C)nnc23)c(Cl)cc1	CSc1cc(C(=O)Nc2cccn3c(C)nnc23)c(Cl)cc1	2-CHLORO-N-{3-METHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL}-5-(METHYLSULFANYL)BENZAMIDE	2-CHLORO-N-{3-METHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL}-5-(METHYLSULFANYL)BENZAMIDE;AKOS021883503	332.04986	2.8530700000000007	positive	mcescaf	pluskal_nencka_mce_5001_D20_id
YULXRWSJEXMKJT-UHFFFAOYSA-N	YULXRWSJEXMKJT	CC(C)CCn1cnc2c(cnn2-c2cc(Cl)ccc2)c1=O	CC(C)CCn1cnc2c(cnn2-c2cc(Cl)ccc2)c1=O	895015-32-4	895015-32-4;1-(3-chlorophenyl)-5-isopentyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one;1-(3-chlorophenyl)-5-(3-methylbutyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one;1-(3-chlorophenyl)-5-(3-methylbutyl)pyrazolo[3,4-d]pyrimidin-4-one;AKOS024655244;F2514-0146;Row72504	316.109089	3.5631600000000025	missing	mcescaf	pluskal_nencka_mce_5001_D20_id
DQZRVXPSLXQMOE-UHFFFAOYSA-N	DQZRVXPSLXQMOE	CC(C)(CNC(=O)c1cc2c(cc1)ncs2)c1cscc1	CC(C)(CNC(=O)c1cc2c(cc1)ncs2)c1cscc1	2309801-74-7	2309801-74-7;N-(2-methyl-2-(thiophen-3-yl)propyl)benzo[d]thiazole-6-carboxamide;N-[2-methyl-2-(thiophen-3-yl)propyl]-1,3-benzothiazole-6-carboxamide;AKOS040705142;F6571-6578;N-(2-methyl-2-thiophen-3-ylpropyl)-1,3-benzothiazole-6-carboxamide;Row82342	316.070405	3.527560000000002	positive	mcescaf	pluskal_nencka_mce_5001_D20_id
MYDXUMGJSCPWBW-UHFFFAOYSA-N	MYDXUMGJSCPWBW	CCc1csc(-c2ccc(S(=O)(=O)NC(CC)c3cccs3)s2)n1	CCc1csc(-c2ccc(S(=O)(=O)NC(CC)c3cccs3)s2)n1	5-(4-ETHYL-1,3-THIAZOL-2-YL)-N-[1-(THIOPHEN-2-YL)PROPYL]THIOPHENE-2-SULFONAMIDE	5-(4-ETHYL-1,3-THIAZOL-2-YL)-N-[1-(THIOPHEN-2-YL)PROPYL]THIOPHENE-2-SULFONAMIDE;HMS3560F03;AKOS005058092	398.025112	4.327650000000004	both	mcescaf	pluskal_nencka_mce_5001_D20_id
IBQZAADHESGLRV-UHFFFAOYSA-N	IBQZAADHESGLRV	Cc1cc2nn(CC(=O)N3CCOCC3)c(=O)n2c(-c2cc(Cl)ccc2)n1	Cc1cc2nn(CC(=O)N3CCOCC3)c(=O)n2c(-c2cc(Cl)ccc2)n1	5-(3-CHLOROPHENYL)-7-METHYL-2-[2-(MORPHOLIN-4-YL)-2-OXOETHYL]-2H,3H-[1,2,4]TRIAZOLO[4,3-C]PYRIMIDIN-3-ONE	5-(3-CHLOROPHENYL)-7-METHYL-2-[2-(MORPHOLIN-4-YL)-2-OXOETHYL]-2H,3H-[1,2,4]TRIAZOLO[4,3-C]PYRIMIDIN-3-ONE;AKOS021763075	387.109817	1.6295700000000002	positive	mcescaf	pluskal_nencka_mce_5001_D20_id
SMBZKZZLLFGXCO-UHFFFAOYSA-N	SMBZKZZLLFGXCO	CC(=O)N1CCc2c1cc(S(=O)(=O)NCc1ccco1)c(C)c2	CC(=O)N1CCc2c1cc(S(=O)(=O)NCc1ccco1)c(C)c2	AKOS005058293	AKOS005058293;N-(2-azepan-1-ylethyl)-4-(3-oxo-4-propyl-3,4-dihydroquinoxalin-2-yl)benzamide;1-acetyl-N-[(furan-2-yl)methyl]-5-methyl-2,3-dihydro-1H-indole-6-sulfonamide	334.098728	1.32277	missing	mcescaf	pluskal_nencka_mce_5001_D21_id
DAUZEDKYOODERD-UHFFFAOYSA-N	DAUZEDKYOODERD	CCCNC(=O)Cn1nc2cc(-c3ccccc3)nc(C)n2c1=O	CCCNC(=O)Cn1nc2cc(-c3ccccc3)nc(C)n2c1=O	2-{5-METHYL-3-OXO-7-PHENYL-2H,3H-[1,2,4]TRIAZOLO[4,3-C]PYRIMIDIN-2-YL}-N-PROPYLACETAMIDE	2-{5-METHYL-3-OXO-7-PHENYL-2H,3H-[1,2,4]TRIAZOLO[4,3-C]PYRIMIDIN-2-YL}-N-PROPYLACETAMIDE;AKOS021763446	325.153875	1.6435699999999995	positive	mcescaf	pluskal_nencka_mce_5001_D21_id
UPDDTSXNGXDNJN-UHFFFAOYSA-N	UPDDTSXNGXDNJN	O=C(Cc1c[nH]c2ncccc12)NCc1ccc(C(F)(F)F)cc1	O=C(Cc1c[nH]c2ncccc12)NCc1ccc(C(F)(F)F)cc1	2-{1H-PYRROLO[2,3-B]PYRIDIN-3-YL}-N-{[4-(TRIFLUOROMETHYL)PHENYL]METHYL}ACETAMIDE	2-{1H-PYRROLO[2,3-B]PYRIDIN-3-YL}-N-{[4-(TRIFLUOROMETHYL)PHENYL]METHYL}ACETAMIDE;AKOS021966605	333.108897	2.848050000000001	both	mcescaf	pluskal_nencka_mce_5001_D21_id
ADZOOFPCYCFZHV-UHFFFAOYSA-N	ADZOOFPCYCFZHV	COc1ccc(-n2c(=O)n(C)c(=O)c3c2ncc(C(=O)NC2CCCCCC2)c3)cc1	COc1ccc(-n2c(=O)n(C)c(=O)c3c2ncc(C(=O)NC2CCCCCC2)c3)cc1	N-CYCLOHEPTYL-1-(4-METHOXYPHENYL)-3-METHYL-2,4-DIOXO-1H,2H,3H,4H-PYRIDO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE	N-CYCLOHEPTYL-1-(4-METHOXYPHENYL)-3-METHYL-2,4-DIOXO-1H,2H,3H,4H-PYRIDO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE;AKOS021816221	422.195405	3.209830000000001	both	mcescaf	pluskal_nencka_mce_5001_D21_id
OLBBCHMPXFXNSQ-UHFFFAOYSA-N	OLBBCHMPXFXNSQ	CCCCN(C)c1ncc(C(=O)NCc2ccccc2)c(N)n1	CCCCN(C)c1ncc(C(=O)NCc2ccccc2)c(N)n1	4-AMINO-N-BENZYL-2-[BUTYL(METHYL)AMINO]PYRIMIDINE-5-CARBOXAMIDE	4-AMINO-N-BENZYL-2-[BUTYL(METHYL)AMINO]PYRIMIDINE-5-CARBOXAMIDE;AKOS021776119	313.19026	1.35446	positive	mcescaf	pluskal_nencka_mce_5001_D21_id
VBMRBMXDXYDYGY-UHFFFAOYSA-N	VBMRBMXDXYDYGY	COC(=O)c1ccc(NC(=O)CCCn2nc(-c3cc(OC)ccc3)ccc2=O)cc1	COC(=O)c1ccc(NC(=O)CCCn2nc(-c3cc(OC)ccc3)ccc2=O)cc1	952989-55-8	952989-55-8;methyl 4-(4-(3-(3-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)butanamido)benzoate;methyl 4-{4-[3-(3-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]butanamido}benzoate;AKOS024488908;VU0628818-1;F5013-0835;methyl 4-[4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate;Row94172	421.163771	2.7465400000000013	both	mcescaf	pluskal_nencka_mce_5001_D21_id
FBLBICSZAXVSTM-UHFFFAOYSA-N	FBLBICSZAXVSTM	CCC(C)NC(=O)Cn1c(=O)cc(-c2nc(C(C)C)no2)c2ccccc21	CCC(C)NC(=O)Cn1c(=O)cc(-c2nc(C(C)C)no2)c2ccccc21	STL110999	STL110999;AKOS005736464;BRD-A07130816-001-01-7;N-(BUTAN-2-YL)-2-{2-OXO-4-[3-(PROPAN-2-YL)-1,2,4-OXADIAZOL-5-YL]-1,2-DIHYDROQUINOLIN-1-YL}ACETAMIDE;N-(butan-2-yl)-2-{2-oxo-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]quinolin-1(2H)-yl}acetamide	368.184841	3.1263400000000017	positive	mcescaf	pluskal_nencka_mce_5001_D21_id
UGCSRCVCRIDVOO-UHFFFAOYSA-N	UGCSRCVCRIDVOO	CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O	CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O	876532-94-4	876532-94-4;N-cyclopentyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide;AKOS000820188;AKOS016989251;VU0610459-1;Z14245058;F3319-0335;Row64431	307.189592	1.5458999999999996	both	mcescaf	pluskal_nencka_mce_5001_D21_id
OPURTBIXXZTBGE-UHFFFAOYSA-N	OPURTBIXXZTBGE	O=C(Nc1cc(-c2cscc2)no1)c1cc(F)c(F)cc1	O=C(Nc1cc(-c2cscc2)no1)c1cc(F)c(F)cc1	AKOS021956533	AKOS021956533;3,4-difluoro-N-[3-(3-thienyl)isoxazol-5-yl]benzamide;3,4-difluoro-N-[3-(thiophen-3-yl)-1,2-oxazol-5-yl]benzamide	306.027455	3.118260000000001	negative	mcescaf	pluskal_nencka_mce_5001_D22_id
IMSFGFOSEWDHHV-UHFFFAOYSA-N	IMSFGFOSEWDHHV	COCCNc1c(S(=O)(=O)c2ccccc2)nc(-c2ccccc2C)o1	COCCNc1c(S(=O)(=O)c2ccccc2)nc(-c2ccccc2C)o1	862741-80-8	862741-80-8;4-(benzenesulfonyl)-N-(2-methoxyethyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine;N-(2-methoxyethyl)-4-(phenylsulfonyl)-2-(o-tolyl)oxazol-5-amine;N-(2-methoxyethyl)-2-(2-methylphenyl)-4-(phenylsulfonyl)-1,3-oxazol-5-amine;SCHEMBL7699874;STK982446;AKOS002744533;F3309-1759;Row97533	372.114378	2.509760000000001	positive	mcescaf	pluskal_nencka_mce_5001_D22_id
IZRUFBCZENTZGV-UHFFFAOYSA-N	IZRUFBCZENTZGV	O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1	O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1	1448030-81-6	1448030-81-6;5-(4-bromophenyl)-3-(furan-2-yl)-1-(oxolane-2-carbonyl)-4,5-dihydro-1H-pyrazole;(5-(4-bromophenyl)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(tetrahydrofuran-2-yl)methanone;AKOS024482686;F3371-0705;[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(oxolan-2-yl)methanone;Row71014	388.042255	3.789380000000003	positive	mcescaf	pluskal_nencka_mce_5001_D22_id
ASMNSGPPNDPFAZ-UHFFFAOYSA-N	ASMNSGPPNDPFAZ	CCC(C)(C)OCC(O)CN1CCN(CCO)CC1	CCC(C)(C)OCC(O)CN1CCN(CCO)CC1	CHEMBL4537470	"CHEMBL4537470;STL488544;AKOS016037299;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(2-methylbutan-2-yl)oxy]propan-2-ol;1185358-65-9;Row70202;1-(4-(2-hydroxyethyl)piperazin-1-yl)-3-(tert-pentyloxy)propan-2-ol dihydrochloride;""1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbutan-2-yloxy)propan-2-ol;dihydrochloride"";AKOS026683919;VU0610109-1;F3314-0103;1-(1,1-dimethylpropoxy)-3-[4-(2-hydroxyethyl)-1-piperazinyl]-2-propanol dihydrochloride"	274.225643	0.1624000000000012	positive	mcescaf	pluskal_nencka_mce_5001_D22_id
INHKDBGSVMJVFL-UHFFFAOYSA-N	INHKDBGSVMJVFL	CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1	CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1	874622-82-9	874622-82-9;Ethanol, 2-[(6-bromo-4-phenyl-2-quinazolinyl)methylamino]-;DTXSID801207312;HMS1604P16;AKOS001174479;CCG-311720;VU0612593-1;SR-01000918947;SR-01000918947-1;2-[(6-Bromo-4-phenyl-2-quinazolinyl)methylamino]ethanol;F3371-0096;Z111775674;2-((6-bromo-4-phenylquinazolin-2-yl)(methyl)amino)ethanol;Row95388	357.047674	2.29875	positive	mcescaf	pluskal_nencka_mce_5001_D22_id
JARWGTYOGQTKOD-UHFFFAOYSA-N	JARWGTYOGQTKOD	COc1cc(=O)c(C(=O)NC(C)C)nn1-c1ccc(F)cc1	COc1cc(=O)c(C(=O)NC(C)C)nn1-c1ccc(F)cc1	1-(4-FLUOROPHENYL)-6-METHOXY-4-OXO-N-(PROPAN-2-YL)-1,4-DIHYDROPYRIDAZINE-3-CARBOXAMIDE	1-(4-FLUOROPHENYL)-6-METHOXY-4-OXO-N-(PROPAN-2-YL)-1,4-DIHYDROPYRIDAZINE-3-CARBOXAMIDE;AKOS021826814	305.11757	1.7111599999999998	positive	mcescaf	pluskal_nencka_mce_5001_D22_id
WUYMBDIUHZOZSI-UHFFFAOYSA-N	WUYMBDIUHZOZSI	Cc1c(-c2nnc(Cc3ccccc3)o2)nnn1-c1ccc(C(C)C)cc1	Cc1c(-c2nnc(Cc3ccccc3)o2)nnn1-c1ccc(C(C)C)cc1	1081130-41-7	1081130-41-7;2-benzyl-5-(1-(4-isopropylphenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole;2-benzyl-5-{5-methyl-1-[4-(propan-2-yl)phenyl]-1H-1,2,3-triazol-4-yl}-1,3,4-oxadiazole;2-benzyl-5-[5-methyl-1-(4-propan-2-ylphenyl)triazol-4-yl]-1,3,4-oxadiazole;STK660294;AKOS005590832;VU0613366-1;F3375-3064;Row89695	359.17461	3.5510500000000027	missing	mcescaf	pluskal_nencka_mce_5001_D22_id
FACAKSRABJWTCW-UHFFFAOYSA-N	FACAKSRABJWTCW	CCOc1ccc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)cc1	CCOc1ccc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)cc1	3-{[(4-ETHOXYPHENYL)CARBAMOYL]METHYL}-N-PHENYL-[1,2,4]TRIAZOLO[4,3-A]PYRIDINE-6-CARBOXAMIDE	3-{[(4-ETHOXYPHENYL)CARBAMOYL]METHYL}-N-PHENYL-[1,2,4]TRIAZOLO[4,3-A]PYRIDINE-6-CARBOXAMIDE;AKOS021795892	415.16444	2.014239999999999	both	mcescaf	pluskal_nencka_mce_5001_D22_id
RPIRNTLYBWHCCP-UHFFFAOYSA-N	RPIRNTLYBWHCCP	CC(=O)c1c(N)c2c3CC(C)(O)C(C(C)=O)C(c4ccccc4)c3c(C)nc2s1	CC(=O)c1c(N)c2c3CC(C)(O)C(C(C)=O)C(c4ccccc4)c3c(C)nc2s1	AO-799/43522583	AO-799/43522583;1-(2-acetyl-1-amino-8-hydroxy-5,8-dimethyl-6-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-7-yl)ethanone;Row207366	408.150764	2.951140000000001	both	mcescaf	pluskal_nencka_mce_5001_E3_id
KKYDNIHTCPDPJF-UHFFFAOYSA-N	KKYDNIHTCPDPJF	COc1c(OC)cc(C2C3=C(CCCC3=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)[nH]3)cc1	COc1c(OC)cc(C2C3=C(CCCC3=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)[nH]3)cc1	Row234204	Row234204	489.172227	4.219930000000002	negative	mcescaf	pluskal_nencka_mce_5001_E3_id
ORQYYALGRFKOBH-UHFFFAOYSA-N	ORQYYALGRFKOBH	COC(=O)C1=C(C)N(C)C2(SC(C(C)=O)=NN2c2c(Cl)cccc2Cl)S1	COC(=O)C1=C(C)N(C)C2(SC(C(C)=O)=NN2c2c(Cl)cccc2Cl)S1	methyl 3-acetyl-1-(2,6-dichlorophenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate	methyl 3-acetyl-1-(2,6-dichlorophenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate;AO-080/41817433;methyl 2-acetyl-4-(2,6-dichlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate;Row195494	430.993189	3.762890000000003	missing	mcescaf	pluskal_nencka_mce_5001_E3_id
ZDZGYQLASDNXCX-UHFFFAOYSA-N	ZDZGYQLASDNXCX	Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1	Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1	STL568826	STL568826;AKOS032426113;AKOS037624963;AO-022/43514295;1',3',5'-trimethyl-N-[2-(1H-pyrrol-1-yl)ethyl]-1H,1'H-3,4'-bipyrazole-5-carboxamide;N-[2-(1H-pyrrol-1-yl)ethyl]-1',3',5'-trimethyl-1,1'-dihydro-5,4'-bipyrazole-3-carboxamide;Row194817	312.169859	1.1143899999999998	both	mcescaf	pluskal_nencka_mce_5001_E3_id
PIYAYRPJOLNDTC-UHFFFAOYSA-N	PIYAYRPJOLNDTC	COc1ccc(C(=O)Nc2c(C(c3ccccn3)N3CCOCC3)c(C)c(C)s2)cc1	COc1ccc(C(=O)Nc2c(C(c3ccccn3)N3CCOCC3)c(C)c(C)s2)cc1	690642-23-0	690642-23-0;N-{4,5-dimethyl-3-[4-morpholinyl(2-pyridinyl)methyl]-2-thienyl}-4-methoxybenzamide;N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-2-yl)methyl]thiophen-2-yl]-4-methoxybenzamide;N-{4,5-dimethyl-3-[morpholin-4-yl(pyridin-2-yl)methyl]thiophen-2-yl}-4-methoxybenzamide;AP-906/42850332;STK972962;AKOS000810792;AKOS016132547;N-(4,5-dimethyl-3-(morpholino(pyridin-2-yl)methyl)thiophen-2-yl)-4-methoxybenzamide;SR-01000013902;SR-01000013902-1;Z57728437;F1654-0542;Row223871	437.177313	3.325870000000002	positive	mcescaf	pluskal_nencka_mce_5001_E3_id
QWJVHLKUOSQDLL-UHFFFAOYSA-N	QWJVHLKUOSQDLL	C#CCNc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1	C#CCNc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1	478963-46-1	478963-46-1;2(1H)-Quinazolinone, 1-(1-methylethyl)-4-[4-(1-methylethyl)phenyl]-6-(2-propyn-1-ylamino)-;1-Isopropyl-4-(4-isopropylphenyl)-6-(prop-2-yn-1-ylamino)quinazolin-2(1H)-one;CHEMBL597811;1-propan-2-yl-4-(4-propan-2-ylphenyl)-6-(prop-2-ynylamino)quinazolin-2-one;2(1H)-Quinazolinone,1-(1-methylethyl)-4-[4-(1-methylethyl)phenyl]-6-(2-propyn-1-ylamino)-;1-(1-METHYLETHYL)-4-[4-(1-METHYLETHYL)PHENYL]-6-(2-PROPYN-1-YLAMINO)-2(1H)-QUINAZOLINONE;SCHEMBL13347116;DTXSID30669487;CS-B0541;BDBM50308100;AKOS037650029;CS-14125;FT-0755764;6-(Propargylamino)-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one;1-(Propan-2-yl)-4-[4-(propan-2-yl)phenyl]-6-[(prop-2-yn-1-yl)amino]quinazolin-2(1H)-one	359.199762	4.469030000000004	positive	mcescaf	pluskal_nencka_mce_5001_E3_id
DDYHEQVMLVMWJA-UHFFFAOYSA-N	DDYHEQVMLVMWJA	CC(C)N(C(=O)c1c(Oc2cncnc2Cl)ccc(F)c1)C(C)C	CC(C)N(C(=O)c1c(Oc2cncnc2Cl)ccc(F)c1)C(C)C	2169919-97-3	2169919-97-3;2-((4-Chloropyrimidin-5-yl)oxy)-5-fluoro-N,N-diisopropylbenzamide;SCHEMBL19693670;2-[(4-Chloro-5-pyrimidinyl)oxy]-5-fluoro-N,N-diisopropylbenzamide;MFCD31813713;AKOS037651126;CS-15946;SY293172;CS-0076980;D72060	351.114983	3.3408700000000024	positive	mcescaf	pluskal_nencka_mce_5001_E3_id
DCHUHHXGELQWQZ-YJKIEOBBSA-N	DCHUHHXGELQWQZ	CC1(C)OC2C(n3ccc4c3ncnc4Cl)OC(CO)C2(C)O1	CC1(C)O[C@H]2[C@H](n3ccc4c3ncnc4Cl)O[C@H](CO)[C@@]2(C)O1	((3aR,4R,6R,6aR)-6-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol	((3aR,4R,6R,6aR)-6-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol;2278357-65-4;[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methanol;SCHEMBL20721553;CS-0103886;D76378	339.098584	1.4561799999999998	positive	mcescaf	pluskal_nencka_mce_5001_E3_id
MPEIZLUNFMYASY-UHFFFAOYSA-N	MPEIZLUNFMYASY	O=C(c1cc2nccnc2cc1)N1CC2CC1CS2(=O)=O	O=C(c1cc2nccnc2cc1)N1CC2CC1CS2(=O)=O	2097862-84-3	2097862-84-3;(2,2-dioxido-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)(quinoxalin-6-yl)methanone;5-(quinoxaline-6-carbonyl)-2lambda6-thia-5-azabicyclo[2.2.1]heptane-2,2-dione;CHEMBL4944505;AKOS032467338;F6554-9010;(2,2-dioxo-2lambda6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-quinoxalin-6-ylmethanone;Row64440	303.067762	0.1581700000000003	positive	mcescaf	pluskal_nencka_mce_5001_E4_id
HLTPEDBLNUOHED-ROUMAOROSA-N	HLTPEDBLNUOHED	O=C(NN=Cc1cccs1)c1cnc(C(=O)NN=Cc2cccs2)cc1	O=C(N/N=C/c1cccs1)c1cnc(C(=O)N/N=C/c2cccs2)cc1	N'~2~,N'~5~-bis(2-thienylmethylene)-2,5-pyridinedicarbohydrazide	N'~2~,N'~5~-bis(2-thienylmethylene)-2,5-pyridinedicarbohydrazide;2-N,5-N-bis[(E)-thiophen-2-ylmethylideneamino]pyridine-2,5-dicarboxamide;AG-690/32534054;Row129587	383.051067	2.513560000000001	both	mcescaf	pluskal_nencka_mce_5001_E4_id
QAKNWCFOKANCQZ-UHFFFAOYSA-N	QAKNWCFOKANCQZ	COc1c(OC)cc2c(=O)n(CC(=O)NCCn3nc(C)cc3C)cnc2c1	COc1c(OC)cc2c(=O)n(CC(=O)NCCn3nc(C)cc3C)cnc2c1	EiM08-39716	EiM08-39716;STL493197;AKOS032421107;AO-022/43513607;2-(6,7-dimethoxy-4-oxo-3(4H)-quinazolinyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide;2-(6,7-dimethoxy-4-oxoquinazolin-3(4H)-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide;Row194451	385.175004	0.4806700000000001	positive	mcescaf	pluskal_nencka_mce_5001_E4_id
VQQCUDNFOHANFA-UHFFFAOYSA-N	VQQCUDNFOHANFA	Cc1cn2c(=O)c3c(nc2cc1)sc(C(=O)NCC1CCCO1)c3	Cc1cn2c(=O)c3c(nc2cc1)sc(C(=O)NCC1CCCO1)c3	1021260-49-0	1021260-49-0;7-methyl-4-oxo-N-((tetrahydrofuran-2-yl)methyl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide;12-methyl-2-oxo-N-[(oxolan-2-yl)methyl]-6-thia-1,8-diazatricyclo[7.4.0.0^{3,7}]trideca-3(7),4,8,10,12-pentaene-5-carboxamide;STK873142;AKOS005635228;F0598-0462;Z818806942;12-methyl-2-oxo-N-(oxolan-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide;7-methyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide;Row77654	343.099062	2.27426	positive	mcescaf	pluskal_nencka_mce_5001_E4_id
RPBRMANNSNGNFS-MAUKXSAKSA-N	RPBRMANNSNGNFS	CC(C)C1CN2C(=NC1c1ccccc1)Sc1ccccc12	CC(C)[C@@H]1CN2C(=N[C@@H]1c1ccccc1)Sc1ccccc12	1203507-02-1	1203507-02-1;(2S,3R)-3,4-Dihydro-3-isopropyl-2-phenyl-2H-pyrimido[2,1-b]benzothiazole;(2S,3R)-3-Isopropyl-2-phenyl-3,4-dihydro-2h-pyrimido[2,1-b][1,3]benzothiazole;(2S,3R)-(+)-3-Isopropyl-2-phenyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole;(2S,3R)-2-phenyl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole;MFCD28411847;HBTM-2.1;(+)-HyperBTM, HBTM-2.1;CS-0105870;D4808;D90333	308.13472	4.438470000000004	positive	mcescaf	pluskal_nencka_mce_5001_E4_id
LEGAMEPROJNAFQ-UHFFFAOYSA-N	LEGAMEPROJNAFQ	CCCCC(NS(=O)(=O)c1cc2c(cc1)NC(=O)CC2)C(=O)O	CCCCC(NS(=O)(=O)c1cc2c(cc1)NC(=O)CC2)C(=O)O	N-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]norleucine	N-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]norleucine;STK665422;AKOS003406172;AKOS022020751;AO-080/43441635;N-[(2-oxo-1,2,3,4-tetrahydro-6-quinolinyl)sulfonyl]norleucine;2-(2-OXO-1,2,3,4-TETRAHYDROQUINOLINE-6-SULFONAMIDO)HEXANOIC ACID;2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]hexanoic acid;Row196459	340.109293	0.9496699999999996	negative	mcescaf	pluskal_nencka_mce_5001_E4_id
PTTWUULZGAWBQS-UHFFFAOYSA-N	PTTWUULZGAWBQS	Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3c(cc(F)cc3)c2=O)cc1	Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3c(cc(F)cc3)c2=O)cc1	6-fluoro-3-(4-methylbenzoyl)-1-[(oxan-3-yl)methyl]-1,4-dihydroquinolin-4-one	6-fluoro-3-(4-methylbenzoyl)-1-[(oxan-3-yl)methyl]-1,4-dihydroquinolin-4-one;2640885-33-0;AKOS040727908;F6782-4937;Row90573	379.158372	4.413960000000004	positive	mcescaf	pluskal_nencka_mce_5001_E4_id
STICYZWBTCHYBJ-UHFFFAOYSA-N	STICYZWBTCHYBJ	Cc1nc2cc(C)nn2c(N2CCC(COc3ncnc(-n4nc(C)cc4C)c3)CC2)c1	Cc1nc2cc(C)nn2c(N2CCC(COc3ncnc(-n4nc(C)cc4C)c3)CC2)c1	2379995-00-1	2379995-00-1;4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methoxy]pyrimidine;7-[4-[[6-(3,5-Dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine;AKOS040720355;Row77561	432.238608	1.768	positive	mcescaf	pluskal_nencka_mce_5001_E4_id
OLJHFCRSQMZFIL-UHFFFAOYSA-N	OLJHFCRSQMZFIL	Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1	Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1	8-METHYL-3-(5-METHYL-1,2,4-OXADIAZOL-3-YL)-N-[2-(PYRIDIN-2-YL)ETHYL]QUINOLIN-2-AMINE	8-METHYL-3-(5-METHYL-1,2,4-OXADIAZOL-3-YL)-N-[2-(PYRIDIN-2-YL)ETHYL]QUINOLIN-2-AMINE;CHEMBL4898553;HMS3468B15;AKOS004935289	345.15896	2.598060000000001	positive	mcescaf	pluskal_nencka_mce_5001_E5_id
ZFGXFGRNGAUUHI-UHFFFAOYSA-N	ZFGXFGRNGAUUHI	CCOC(=O)c1c[nH]c2c(c1=O)c1c(cc2)c(SC)ncn1	CCOC(=O)c1c[nH]c2c(c1=O)c1c(cc2)c(SC)ncn1	AKOS005167113	AKOS005167113;AU-059/43519045;ethyl 4-(methylsulfanyl)-10-oxo-7,10-dihydropyrido[2,3-h]quinazoline-9-carboxylate;Row239702	315.067762	2.25023	positive	mcescaf	pluskal_nencka_mce_5001_E5_id
VJNVMUFDZHICMK-UHFFFAOYSA-N	VJNVMUFDZHICMK	Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1	Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1	1203416-21-0	1203416-21-0;N-(4-((6-(1H-imidazol-1-yl)-2-methylpyrimidin-4-yl)amino)phenyl)-2-phenylacetamide;N-(4-{[6-(1H-imidazol-1-yl)-2-methylpyrimidin-4-yl]amino}phenyl)-2-phenylacetamide;AKOS024515469;VU0648805-1;SR-01000923827;SR-01000923827-1;F5607-0018;N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-2-phenylacetamide;Row91617	384.169859	2.454260000000001	both	mcescaf	pluskal_nencka_mce_5001_E5_id
FMYJVJLXBHHVBQ-UHFFFAOYSA-N	FMYJVJLXBHHVBQ	O=C1Cc2cc(Cl)c(Cl)cc2N1C(=O)Nc1cncnc1	O=C1Cc2cc(Cl)c(Cl)cc2N1C(=O)Nc1cncnc1	AKOS000279249	AKOS000279249;AU-059/43521976;5,6-dichloro-2-oxo-N-(5-pyrimidinyl)-1-indolinecarboxamide;Row239840	322.002431	2.08867	negative	mcescaf	pluskal_nencka_mce_5001_E5_id
GGDMMKSXIHUIQI-UHFFFAOYSA-N	GGDMMKSXIHUIQI	CC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1cc(Br)ccc1	CC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1cc(Br)ccc1	1-[4-(3-bromobenzoyl)-1-(3-methylphenyl)-1H-pyrazol-3-yl]ethanone	1-[4-(3-bromobenzoyl)-1-(3-methylphenyl)-1H-pyrazol-3-yl]ethanone;MLS001180800;CHEMBL1881110;HMS2777F07;1-[4-(3-bromobenzoyl)-1-(3-methylphenyl)pyrazol-3-yl]ethanone;SMR000476555;AJ-916/40989358;Row142420	382.03169	3.967970000000003	positive	mcescaf	pluskal_nencka_mce_5001_E5_id
CTBWHLHWNKKNPA-UHFFFAOYSA-N	CTBWHLHWNKKNPA	CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2c(Cl)cncc2)CC1	CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2c(Cl)cncc2)CC1	2034201-73-3	2034201-73-3;tert-butyl (1-(4-((3-chloropyridin-4-yl)oxy)piperidin-1-yl)-1-oxopropan-2-yl)carbamate;tert-butyl N-(1-{4-[(3-chloropyridin-4-yl)oxy]piperidin-1-yl}-1-oxopropan-2-yl)carbamate;tert-butyl N-[1-[4-(3-chloropyridin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl]carbamate;AKOS026691116;F6479-3173;Row76706	383.161184	2.5555900000000014	negative	mcescaf	pluskal_nencka_mce_5001_E5_id
LEDBLXKSQNTAKZ-UHFFFAOYSA-N	LEDBLXKSQNTAKZ	Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC1c1nc2ccccc2n1C(C)C	Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC1c1nc2ccccc2n1C(C)C	4-hydroxy-6-methyl-1-(4-oxo-4-{2-[1-(propan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl}butyl)pyridin-2(1H)-one	4-hydroxy-6-methyl-1-(4-oxo-4-{2-[1-(propan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl}butyl)pyridin-2(1H)-one;STL476843;AKOS040894363;Row194194	422.231791	3.8364600000000015	both	mcescaf	pluskal_nencka_mce_5001_E5_id
WRRNHWINVMJIHB-UHFFFAOYSA-N	WRRNHWINVMJIHB	O=C(c1cc(Br)cnc1)N1CC2CN(c3ncnc(C4CC4)c3)CC2C1	O=C(c1cc(Br)cnc1)N1CC2CN(c3ncnc(C4CC4)c3)CC2C1	4-[5-(5-bromopyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-cyclopropylpyrimidine	4-[5-(5-bromopyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-cyclopropylpyrimidine;2415464-04-7;AKOS040712236;Row62269	413.085122	2.22987	positive	mcescaf	pluskal_nencka_mce_5001_E5_id
LFRUSXFMXNOUAQ-UHFFFAOYSA-N	LFRUSXFMXNOUAQ	Cc1cc2c(cc1)cc(-c1nc3ccccc3cc1C(=O)O)o2	Cc1cc2c(cc1)cc(-c1nc3ccccc3cc1C(=O)O)o2	AP-355/43471006	AP-355/43471006;2-(6-methyl-1-benzofuran-2-yl)-3-quinolinecarboxylic acid;Row218142	303.089543	3.308340000000002	missing	mcescaf	pluskal_nencka_mce_5001_E6_id
SHVUJSRZDPWVMX-UHFFFAOYSA-N	SHVUJSRZDPWVMX	O=C(O)c1cnc(NCc2ccncc2)nc1-c1cc(F)cc(F)c1	O=C(O)c1cnc(NCc2ccncc2)nc1-c1cc(F)cc(F)c1	1775526-47-0	1775526-47-0;4-(3,5-difluorophenyl)-2-{[(pyridin-4-yl)methyl]amino}pyrimidine-5-carboxylic acid;4-(3,5-difluorophenyl)-2-[(4-pyridylmethyl)amino]-5-pyrimidinecarboxylic acid;AKOS025191984;4-(3,5-difluorophenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid;Row72056	342.092832	2.2570500000000004	missing	mcescaf	pluskal_nencka_mce_5001_E6_id
NSAYCPOFDVXFMH-UHFFFAOYSA-N	NSAYCPOFDVXFMH	Cc1cnc(NC(=O)COc2c(C)n(CCO)ccc2=O)cc1	Cc1cnc(NC(=O)COc2c(C)n(CCO)ccc2=O)cc1	2-((1-(2-hydroxyethyl)-2-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy)-N-(5-methylpyridin-2-yl)acetamide	2-((1-(2-hydroxyethyl)-2-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy)-N-(5-methylpyridin-2-yl)acetamide;2-{[1-(2-hydroxyethyl)-2-methyl-4-oxo-1,4-dihydropyridin-3-yl]oxy}-N-(5-methylpyridin-2-yl)acetamide;STL492034;AKOS032422869;AO-022/43513004;2-{[1-(2-hydroxyethyl)-2-methyl-4-oxo-1,4-dihydro-3-pyridinyl]oxy}-N-(5-methyl-2-pyridinyl)acetamide;Row194137	317.137556	0.8173899999999996	positive	mcescaf	pluskal_nencka_mce_5001_E6_id
FKOPRCWKUXSNTK-UHFFFAOYSA-N	FKOPRCWKUXSNTK	Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCOCC1	Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCOCC1	AT-417/43504009	AT-417/43504009;6-(4-chlorophenyl)-5-methyl-4-(4-morpholinyl)-2-oxo-2H-pyran-3-carbonitrile;Row239239	330.07712	3.0067400000000024	positive	mcescaf	pluskal_nencka_mce_5001_E6_id
FRGUEUUPSPZTPD-UHFFFAOYSA-N	FRGUEUUPSPZTPD	Cc1c(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c(C)c(C#N)c(=O)[nH]1	Cc1c(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c(C)c(C#N)c(=O)[nH]1	5-{[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile	5-{[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile;STK137252;AKOS003277784;5-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile;AO-080/42479340;5-{[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile;5-{[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile;Row195676	427.146681	4.600830000000003	both	mcescaf	pluskal_nencka_mce_5001_E6_id
YVZDZTKUGCGYCR-UHFFFAOYSA-N	YVZDZTKUGCGYCR	Cc1c(C)cc(-c2cnc(SCC(=O)Nc3c(F)ccc(F)c3)o2)cc1	Cc1c(C)cc(-c2cnc(SCC(=O)Nc3c(F)ccc(F)c3)o2)cc1	N-(2,5-difluorophenyl)-2-{[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]sulfanyl}acetamide	N-(2,5-difluorophenyl)-2-{[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]sulfanyl}acetamide;1021228-85-2;AKOS004966279;VU0614135-1;SR-01000919077;SR-01000919077-1;F3382-1581;N-(2,5-difluorophenyl)-2-((5-(3,4-dimethylphenyl)oxazol-2-yl)thio)acetamide;Row97422	374.090055	3.9893800000000015	positive	mcescaf	pluskal_nencka_mce_5001_E6_id
GTIXUBVFLMWXFQ-UHFFFAOYSA-N	GTIXUBVFLMWXFQ	CN(C)c1nccnc1OC1CCCN(C(=O)CN(C)S(C)(=O)=O)C1	CN(C)c1nccnc1OC1CCCN(C(=O)CN(C)S(C)(=O)=O)C1	2034582-34-6	2034582-34-6;N-(2-(3-((3-(dimethylamino)pyrazin-2-yl)oxy)piperidin-1-yl)-2-oxoethyl)-N-methylmethanesulfonamide;N-[2-(3-{[3-(dimethylamino)pyrazin-2-yl]oxy}piperidin-1-yl)-2-oxoethyl]-N-methylmethanesulfonamide;AKOS025320913;F6491-2576;N-[2-[3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;Row66157	371.162725	-1.0392199999999958	positive	mcescaf	pluskal_nencka_mce_5001_E6_id
UKTHTJXXPIZSKO-UHFFFAOYSA-N	UKTHTJXXPIZSKO	O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1	O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1	1421457-65-9	1421457-65-9;N-(2-{[6-(1H-pyrrol-1-yl)pyrimidin-4-yl]amino}ethyl)oxolane-2-carboxamide;N-(2-((6-(1H-pyrrol-1-yl)pyrimidin-4-yl)amino)ethyl)tetrahydrofuran-2-carboxamide;AKOS024551253;F6363-0641;Row78166	301.153875	0.4037799999999991	both	mcescaf	pluskal_nencka_mce_5001_E6_id
KEQIYCOMEVFSIZ-UHFFFAOYSA-N	KEQIYCOMEVFSIZ	COC(=O)C1CC12CCN(C(=O)COc1ccc(F)cc1)CC2	COC(=O)C1CC12CCN(C(=O)COc1ccc(F)cc1)CC2	2034606-62-5	2034606-62-5;methyl 6-(2-(4-fluorophenoxy)acetyl)-6-azaspiro[2.5]octane-1-carboxylate;methyl 6-[2-(4-fluorophenoxy)acetyl]-6-azaspiro[2.5]octane-2-carboxylate;methyl 6-[2-(4-fluorophenoxy)acetyl]-6-azaspiro[2.5]octane-1-carboxylate;AKOS026696796;F6554-5940;Row74177	321.137636	1.54379	positive	mcescaf	pluskal_nencka_mce_5001_E7_id
OHFFLDULKHRUFS-UHFFFAOYSA-N	OHFFLDULKHRUFS	Cc1cc(S(=O)(=O)NCCNc2nnc(-n3cccc3)cc2)c(C)cc1	Cc1cc(S(=O)(=O)NCCNc2nnc(-n3cccc3)cc2)c(C)cc1	1421448-80-7	1421448-80-7;N-(2-((6-(1H-pyrrol-1-yl)pyridazin-3-yl)amino)ethyl)-2,5-dimethylbenzenesulfonamide;2,5-dimethyl-N-(2-{[6-(1H-pyrrol-1-yl)pyridazin-3-yl]amino}ethyl)benzene-1-sulfonamide;2,5-dimethyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide;CHEMBL3440125;AKOS024551195;VU0545420-1;F6363-0580;Row89925	371.141596	1.48649	both	mcescaf	pluskal_nencka_mce_5001_E7_id
UZXGPBYUDUFICQ-UHFFFAOYSA-N	UZXGPBYUDUFICQ	CCOC(=O)NCC1CC(=O)N(c2cc3c(cc2)OCO3)C1	CCOC(=O)NCC1CC(=O)N(c2cc3c(cc2)OCO3)C1	954677-78-2	954677-78-2;ethyl ((1-(benzo[d][1,3]dioxol-5-yl)-5-oxopyrrolidin-3-yl)methyl)carbamate;ethyl N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]carbamate;ethyl N-{[1-(2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl}carbamate;AKOS024643694;F2370-1056;Row79970	306.121572	0.2088700000000003	positive	mcescaf	pluskal_nencka_mce_5001_E7_id
ZHPJTBCBNJMDQB-UHFFFAOYSA-N	ZHPJTBCBNJMDQB	Cc1nc2ccnn2c(N2CC3C(=O)N(Cc4ccccc4)C(=O)C3C2)c1	Cc1nc2ccnn2c(N2CC3C(=O)N(Cc4ccccc4)C(=O)C3C2)c1	2415624-76-7	2415624-76-7;2-benzyl-5-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione;AKOS040725552;5-Benzyl-2-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione;Row69598	361.153875	0.9548799999999992	positive	mcescaf	pluskal_nencka_mce_5001_E7_id
NDOYNSDAYKEDDU-UHFFFAOYSA-N	NDOYNSDAYKEDDU	O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1	O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1	cyclopentyl 2-benzyl-4-cyclopropylpiperazine-1-carboxylate	cyclopentyl 2-benzyl-4-cyclopropylpiperazine-1-carboxylate;1421462-10-3;AKOS024552949;VU0546478-1;F6384-1049;Row81791	328.215078	3.402190000000002	positive	mcescaf	pluskal_nencka_mce_5001_E7_id
NWXHWQDTCGCOJZ-UHFFFAOYSA-N	NWXHWQDTCGCOJZ	OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1	OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1	8-{[4-(trifluoromethoxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol	8-{[4-(trifluoromethoxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol;1485508-82-4;AKOS013081622;Row61346	301.128963	2.5557800000000013	positive	mcescaf	pluskal_nencka_mce_5001_E7_id
FOUINSAWFOKVDJ-UHFFFAOYSA-N	FOUINSAWFOKVDJ	N#CC1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCCC1	N#CC1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCCC1	4-chloro-N-[4-(1-cyanocyclopentyl)phenyl]benzamide	4-chloro-N-[4-(1-cyanocyclopentyl)phenyl]benzamide;Oprea1_179242;Oprea1_412286;STK181058;AKOS000453346;NCGC00332001-01;AB00324151-03;AP-970/14002505;Row224300	324.102941	4.437650000000002	negative	mcescaf	pluskal_nencka_mce_5001_E7_id
YJJCQHVGRFIFOK-UHFFFAOYSA-N	YJJCQHVGRFIFOK	CN(C1CCCN(c2nc3ccccc3c(=O)n2C)C1)S(C)(=O)=O	CN(C1CCCN(c2nc3ccccc3c(=O)n2C)C1)S(C)(=O)=O	N-methyl-N-[1-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)piperidin-3-yl]methanesulfonamide	N-methyl-N-[1-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)piperidin-3-yl]methanesulfonamide;2549035-42-7;AKOS040729972;Row64350	350.141262	0.88456	positive	mcescaf	pluskal_nencka_mce_5001_E7_id
PHCYAWCACVDLEH-UHFFFAOYSA-N	PHCYAWCACVDLEH	CCOc1ncc(NC(=O)c2ccc(Oc3ncccn3)cc2)c(OCC)n1	CCOc1ncc(NC(=O)c2ccc(Oc3ncccn3)cc2)c(OCC)n1	1797331-20-4	1797331-20-4;N-(2,4-diethoxypyrimidin-5-yl)-4-(pyrimidin-2-yloxy)benzamide;AKOS024561645;F6438-2137;N-(2,4-diethoxypyrimidin-5-yl)-4-pyrimidin-2-yloxybenzamide;Row81277	381.143704	0.8236399999999997	positive	mcescaf	pluskal_nencka_mce_5001_E8_id
BHKFRWOQSOSCAG-UHFFFAOYSA-N	BHKFRWOQSOSCAG	CN(C)CCN(C(=O)CN(C)S(C)(=O)=O)c1nc2c(cc(Br)cc2)s1	CN(C)CCN(C(=O)CN(C)S(C)(=O)=O)c1nc2c(cc(Br)cc2)s1	1351647-87-4	"1351647-87-4;Row88011;N-(6-BROMO-1,3-BENZOTHIAZOL-2-YL)-N-[2-(DIMETHYLAMINO)ETHYL]-2-(N-METHYLMETHANESULFONAMIDO)ACETAMIDE HYDROCHLORIDE;N-(6-bromobenzo[d]thiazol-2-yl)-N-(2-(dimethylamino)ethyl)-2-(N-methylmethylsulfonamido)acetamide hydrochloride;AKOS026680439;F2018-7164;""N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide;hydrochloride"""	448.023845	1.0357700000000003	missing	mcescaf	pluskal_nencka_mce_5001_E8_id
OXOLCTFAOAUYAS-UHFFFAOYSA-N	OXOLCTFAOAUYAS	CCCS(=O)(=O)N1CCN(c2nncc(N(C)C)c2)CC1	CCCS(=O)(=O)N1CCN(c2nncc(N(C)C)c2)CC1	1448078-79-2	1448078-79-2;N,N-dimethyl-6-(4-(propylsulfonyl)piperazin-1-yl)pyridazin-4-amine;N,N-DIMETHYL-6-[4-(PROPANE-1-SULFONYL)PIPERAZIN-1-YL]PYRIDAZIN-4-AMINE;AKOS024561215;F6438-1446;N,N-dimethyl-6-(4-propylsulfonylpiperazin-1-yl)pyridazin-4-amine;Row77766	313.157246	-0.3568199999999977	positive	mcescaf	pluskal_nencka_mce_5001_E8_id
RNQJOPOIIPMBSJ-UHFFFAOYSA-N	RNQJOPOIIPMBSJ	Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1	Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1	1185024-09-2	"1185024-09-2;Row77434;N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide hydrochloride;N-(5-METHYL-1,3,4-THIADIAZOL-2-YL)-2-{3-METHYL-2,4-DIOXO-1,3,8-TRIAZASPIRO[4.5]DECAN-8-YL}ACETAMIDE HYDROCHLORIDE;AKOS026681570;F2235-0059;""2-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride"""	338.116109	-0.6340999999999988	both	mcescaf	pluskal_nencka_mce_5001_E8_id
KZJNSMXHDFPINK-UHFFFAOYSA-N	KZJNSMXHDFPINK	COc1ccc(CC(=O)NCc2nc(N(C)C)ncc2)cc1	COc1ccc(CC(=O)NCc2nc(N(C)C)ncc2)cc1	1797252-69-7	1797252-69-7;N-((2-(dimethylamino)pyrimidin-4-yl)methyl)-2-(4-methoxyphenyl)acetamide;N-{[2-(dimethylamino)pyrimidin-4-yl]methyl}-2-(4-methoxyphenyl)acetamide;N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-(4-methoxyphenyl)acetamide;AKOS024561511;F6438-1854;Row66515	300.158626	0.4576600000000004	positive	mcescaf	pluskal_nencka_mce_5001_E8_id
XYJQMAHFXVAVAY-UHFFFAOYSA-N	XYJQMAHFXVAVAY	O=C(CSc1nnc2N(c3ccc(F)cc3)CCn12)N1CCCCC1	O=C(CSc1nnc2N(c3ccc(F)cc3)CCn12)N1CCCCC1	921514-76-3	921514-76-3;2-((7-(4-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazol-3-yl)thio)-1-(piperidin-1-yl)ethanone;2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone;2-{[7-(4-fluorophenyl)-5H,6H,7H-imidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one;F2238-0086;AKOS024630445;Row71033	361.137259	1.80427	both	mcescaf	pluskal_nencka_mce_5001_E8_id
BKKQIXBRHYWSLP-UHFFFAOYSA-N	BKKQIXBRHYWSLP	CCCCS(=O)(=O)N(C)CC(=O)NCc1nccc(N2CCOCC2)n1	CCCCS(=O)(=O)N(C)CC(=O)NCc1nccc(N2CCOCC2)n1	1798675-45-2	1798675-45-2;2-(N-methylbutylsulfonamido)-N-((4-morpholinopyrimidin-2-yl)methyl)acetamide;2-(N-methylbutane-1-sulfonamido)-N-{[4-(morpholin-4-yl)pyrimidin-2-yl]methyl}acetamide;AKOS024560963;F6438-0862;2-[butylsulfonyl(methyl)amino]-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]acetamide;Row90624	385.178375	-0.4442199999999969	both	mcescaf	pluskal_nencka_mce_5001_E8_id
QZSCYTIQPXLENL-UHFFFAOYSA-N	QZSCYTIQPXLENL	COc1cc2c3CN(C(=O)NC(C)C)Cc3c(C)nc2c(OC)c1	COc1cc2c3CN(C(=O)NC(C)C)Cc3c(C)nc2c(OC)c1	N-isopropyl-6,8-dimethoxy-4-methyl-1,3-dihydro-2H-pyrrolo[3,4-c]quinoline-2-carboxamide	N-isopropyl-6,8-dimethoxy-4-methyl-1,3-dihydro-2H-pyrrolo[3,4-c]quinoline-2-carboxamide;AO-476/43415574;6,8-dimethoxy-4-methyl-N-propan-2-yl-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxamide;Row204878	329.173942	1.4766499999999996	positive	mcescaf	pluskal_nencka_mce_5001_E8_id
MAQNKOVQMXOMPC-UHFFFAOYSA-N	MAQNKOVQMXOMPC	COc1ncc(NC(=O)c2c(Cl)cc(F)cc2)c(N(C)C)n1	COc1ncc(NC(=O)c2c(Cl)cc(F)cc2)c(N(C)C)n1	1797974-70-9	1797974-70-9;2-CHLORO-N-[4-(DIMETHYLAMINO)-2-METHOXYPYRIMIDIN-5-YL]-4-FLUOROBENZAMIDE;2-chloro-N-(4-(dimethylamino)-2-methoxypyrimidin-5-yl)-4-fluorobenzamide;F6438-2173;AKOS024561667;Row69449	324.078932	1.31766	positive	mcescaf	pluskal_nencka_mce_5001_E9_id
CNRPQNMHGWPMJQ-KEBDBYFISA-N	CNRPQNMHGWPMJQ	COc1ccccc1Nc1nc2nonc2nc1NN=Cc1ccc(Br)cc1	COc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccc(Br)cc1	5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine	5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine;4-bromobenzaldehyde [6-(2-methoxyanilino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazone;Row129561	439.039235	1.88613	negative	mcescaf	pluskal_nencka_mce_5001_E9_id
JFZDZDVPSKYEFJ-UHFFFAOYSA-N	JFZDZDVPSKYEFJ	CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1	CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1	4-cyclopropyl-2-(methylsulfanyl)-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidine	4-cyclopropyl-2-(methylsulfanyl)-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidine;2640846-19-9;AKOS040874739;Row61448	348.161997	1.36017	positive	mcescaf	pluskal_nencka_mce_5001_E9_id
FLMYJQQITJJISH-UHFFFAOYSA-N	FLMYJQQITJJISH	CSc1ccc(NC(=O)N2CCC3(C2)Nc2c(N=C3NC3CCCC3)nccc2)cc1	CSc1ccc(NC(=O)N2CCC3(C2)Nc2c(N=C3NC3CCCC3)nccc2)cc1	3-(CYCLOPENTYLAMINO)-N-[4-(METHYLSULFANYL)PHENYL]-1H-SPIRO[PYRIDO[2,3-B]PYRAZINE-2,3'-PYRROLIDINE]-1'-CARBOXAMIDE	3-(CYCLOPENTYLAMINO)-N-[4-(METHYLSULFANYL)PHENYL]-1H-SPIRO[PYRIDO[2,3-B]PYRAZINE-2,3'-PYRROLIDINE]-1'-CARBOXAMIDE;AKOS021861029	436.204531	3.217960000000001	both	mcescaf	pluskal_nencka_mce_5001_E9_id
YJJSOODVIIATMR-UHFFFAOYSA-N	YJJSOODVIIATMR	COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1	COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1	methyl 2-({[(3-cyano-4-methyl-6-oxo-1,6-dihydro-2-pyridinyl)sulfanyl]acetyl}amino)benzoate	methyl 2-({[(3-cyano-4-methyl-6-oxo-1,6-dihydro-2-pyridinyl)sulfanyl]acetyl}amino)benzoate;CBKinase1_008375;CBKinase1_020775;MLS000715656;CHEMBL1312896;HMS2645P17;AKOS000670380;methyl 2-[[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]amino]benzoate;SMR000277173;AM-807/41930324;BRD-K85025180-001-01-0;Row164544	357.078327	2.3195399999999995	both	mcescaf	pluskal_nencka_mce_5001_E9_id
OPAZFWRRARUBBQ-UHFFFAOYSA-N	OPAZFWRRARUBBQ	CCOCC(=O)Nc1cc(C)nn1-c1nc(=O)c2c(CCC2)[nH]1	CCOCC(=O)Nc1cc(C)nn1-c1nc(=O)c2c(CCC2)[nH]1	1003799-34-5	1003799-34-5;Row66450;2-ethoxy-N-(3-methyl-1-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)-1H-pyrazol-5-yl)acetamide;AKOS024629269;F2215-0827;2-ethoxy-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]acetamide	317.148789	0.8928599999999995	both	mcescaf	pluskal_nencka_mce_5001_E9_id
GYHAHKDENJCDDA-LICLKQGHSA-N	GYHAHKDENJCDDA	CC(=NNC(=O)C1CC12CCC2)c1ccc(Br)cc1	C/C(=N\NC(=O)C1CC12CCC2)c1ccc(Br)cc1	Row130076	Row130076	320.052425	3.4247900000000024	both	mcescaf	pluskal_nencka_mce_5001_E9_id
WHKYTIZDKNZEQK-UHFFFAOYSA-N	WHKYTIZDKNZEQK	Cc1nn(CCC(=O)NCc2c(Oc3ccccc3)nccc2)c(C)c1	Cc1nn(CCC(=O)NCc2c(Oc3ccccc3)nccc2)c(C)c1	3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-N-[(2-PHENOXYPYRIDIN-3-YL)METHYL]PROPANAMIDE	3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-N-[(2-PHENOXYPYRIDIN-3-YL)METHYL]PROPANAMIDE;AKOS024448836	350.174276	2.304790000000001	positive	mcescaf	pluskal_nencka_mce_5001_E9_id
NJJQARBAKQMRGW-FYJGNVAPSA-N	NJJQARBAKQMRGW	CC(CC(=O)NCc1ccco1)=NNC(=O)COc1c(Br)cc(C)cc1	C/C(CC(=O)NCc1ccco1)=N\NC(=O)COc1c(Br)cc(C)cc1	STK118506	STK118506;AKOS001706278;3-{[(2-bromo-4-methylphenoxy)acetyl]hydrazono}-N-(2-furylmethyl)butanamide;(3E)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(furan-2-ylmethyl)butanamide;(3E)-3-{2-[(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene}-N-(furan-2-ylmethyl)butanamide;(3E)-3-{[2-(2-BROMO-4-METHYLPHENOXY)ACETAMIDO]IMINO}-N-[(FURAN-2-YL)METHYL]BUTANAMIDE;Row116962	421.063718	2.35609	both	mcescaf	pluskal_nencka_mce_5001_E10_id
HCEBETLFIIZYRN-UHFFFAOYSA-N	HCEBETLFIIZYRN	CCOC(=O)c1cnc2cc(Cl)ccc2c1Sc1nnc(-c2ccncc2)n1C	CCOC(=O)c1cnc2cc(Cl)ccc2c1Sc1nnc(-c2ccncc2)n1C	ethyl 7-chloro-4-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-quinolinecarboxylate	ethyl 7-chloro-4-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-quinolinecarboxylate;AO-476/43407337;ethyl 7-chloro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboxylate;Row204740	425.071323	3.327430000000001	positive	mcescaf	pluskal_nencka_mce_5001_E10_id
PAVGOLAQPWUAGA-UHFFFAOYSA-N	PAVGOLAQPWUAGA	COc1ccc(C2(CCNCc3cc(OC)c(OC)cc3)CCOC(C)(C)C2)cc1	COc1ccc(C2(CCNCc3cc(OC)c(OC)cc3)CCOC(C)(C)C2)cc1	N-(3,4-Dimethoxybenzyl)-2-[4-(4-methoxyphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethanamine	N-(3,4-Dimethoxybenzyl)-2-[4-(4-methoxyphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethanamine;PAVGOLAQPWUAGA-UHFFFAOYSA-N;SCHEMBL14542602;STK995813;AKOS000506414;AKOS022088547;N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine;EU-0073927;AE-848/34161047;SR-01000454803;SR-01000454803-1;2H-Pyran-4-ethanamine, N-[(3,4-dimethoxyphenyl)methyl]tetrahydro-4-(4-methoxyphenyl)-2,2-dimethyl-;N-(3,4-Dimethoxybenzyl)-2-[4-(4-methoxyphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethanamine #;Row109048	413.256609	3.222450000000001	positive	mcescaf	pluskal_nencka_mce_5001_E10_id
DIDOLOGOXRRYDS-UHFFFAOYSA-N	DIDOLOGOXRRYDS	Cc1cc(C)c(C(=O)N2CCC(CC(=O)NC(c3cccs3)C(C)C)CC2)[nH]1	Cc1cc(C)c(C(=O)N2CCC(CC(=O)NC(c3cccs3)C(C)C)CC2)[nH]1	2-[1-(3,5-DIMETHYL-1H-PYRROLE-2-CARBONYL)PIPERIDIN-4-YL]-N-[2-METHYL-1-(THIOPHEN-2-YL)PROPYL]ACETAMIDE	2-[1-(3,5-DIMETHYL-1H-PYRROLE-2-CARBONYL)PIPERIDIN-4-YL]-N-[2-METHYL-1-(THIOPHEN-2-YL)PROPYL]ACETAMIDE;AKOS001537241;AKOS021740174	401.213698	4.230000000000003	both	mcescaf	pluskal_nencka_mce_5001_E10_id
PVUGPRCTPWGMQM-UHFFFAOYSA-N	PVUGPRCTPWGMQM	CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1	CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1	N-(2-ethyl-6-methylphenyl)-2-((3-(3-methylpiperidin-1-yl)pyrazin-2-yl)thio)acetamide	N-(2-ethyl-6-methylphenyl)-2-((3-(3-methylpiperidin-1-yl)pyrazin-2-yl)thio)acetamide;1251545-47-7;AKOS024483780;VU0622040-1;F3406-3040;N-(2-ethyl-6-methylphenyl)-2-[3-(3-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylacetamide;Row73200	384.198383	3.3358700000000017	positive	mcescaf	pluskal_nencka_mce_5001_E10_id
XVQFOQIDVHGBKU-UHFFFAOYSA-N	XVQFOQIDVHGBKU	Cc1ccc(OCC(=O)Oc2cc3c(cc2)c2ccccc2c(=O)o3)cc1	Cc1ccc(OCC(=O)Oc2cc3c(cc2)c2ccccc2c(=O)o3)cc1	Oprea1_722412	Oprea1_722412;Oprea1_857606;(6-oxobenzo[c]chromen-3-yl) 2-(4-methylphenoxy)acetate;p-Tolyloxy-acetic acid 6-oxo-6H-benzo[c]chromen-3-yl ester;AKOS000536660;EU-0002149;SR-01000405418;SR-01000405418-1;6-OXO-6H-BENZO[C]CHROMEN-3-YL 2-(4-METHYLPHENOXY)ACETATE;Row106783	360.099774	3.3025400000000014	missing	mcescaf	pluskal_nencka_mce_5001_E10_id
QSEKFUCEKZJXOZ-UHFFFAOYSA-N	QSEKFUCEKZJXOZ	CC(NC(=O)c1ccc(Oc2nccnc2N2CCSCC2)cc1)c1ccc(F)cc1	CC(NC(=O)c1ccc(Oc2nccnc2N2CCSCC2)cc1)c1ccc(F)cc1	1251572-27-6	1251572-27-6;N-[1-(4-fluorophenyl)ethyl]-4-[(3-thiomorpholin-4-ylpyrazin-2-yl)oxy]benzamide;N-[1-(4-fluorophenyl)ethyl]-4-{[3-(thiomorpholin-4-yl)pyrazin-2-yl]oxy}benzamide;N-(1-(4-fluorophenyl)ethyl)-4-((3-thiomorpholinopyrazin-2-yl)oxy)benzamide;STL130924;AKOS005742703;VU0622140-1;F3406-3223;N-[1-(4-fluorophenyl)ethyl]-4-(3-thiomorpholin-4-ylpyrazin-2-yl)oxybenzamide;Row88778	438.152575	3.0373500000000018	both	mcescaf	pluskal_nencka_mce_5001_E10_id
GGQOYKUVKPZXLJ-UHFFFAOYSA-N	GGQOYKUVKPZXLJ	COc1c(S(=O)(=O)N2CC3CN(c4c5ncn(C)c5ncn4)CC3C2)cc(Cl)cc1	COc1c(S(=O)(=O)N2CC3CN(c4c5ncn(C)c5ncn4)CC3C2)cc(Cl)cc1	6-[5-(5-chloro-2-methoxybenzenesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methyl-9H-purine	6-[5-(5-chloro-2-methoxybenzenesulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methyl-9H-purine;2640956-03-0;AKOS040728178;F6783-5085;Row80933	448.108437	0.402750000000001	both	mcescaf	pluskal_nencka_mce_5001_E10_id
XFLQTXABZDUKSK-UHFFFAOYSA-N	XFLQTXABZDUKSK	CCCCNC(=O)c1c(-c2cnccc2)n(-c2c(Cl)ccc(C(F)(F)F)c2)nn1	CCCCNC(=O)c1c(-c2cnccc2)n(-c2c(Cl)ccc(C(F)(F)F)c2)nn1	1251702-54-1	1251702-54-1;N-butyl-1-(2-chloro-5-(trifluoromethyl)phenyl)-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxamide;N-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-pyridin-3-yltriazole-4-carboxamide;N-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxamide;AKOS024483735;F3406-1781;Row98373	423.107373	3.851950000000002	positive	mcescaf	pluskal_nencka_mce_5001_E11_id
BIGGNGJPKJIVKM-UHFFFAOYSA-N	BIGGNGJPKJIVKM	Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21	Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21	2-[5-(azepane-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazole	2-[5-(azepane-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazole;2549000-31-7;AKOS040728396;Row73656	403.204196	1.2530700000000004	positive	mcescaf	pluskal_nencka_mce_5001_E11_id
ZMSAPFXNPBENQY-UHFFFAOYSA-N	ZMSAPFXNPBENQY	CCCNC(=O)CSc1ncnc(NCc2ccc(Cl)cc2)c1	CCCNC(=O)CSc1ncnc(NCc2ccc(Cl)cc2)c1	1116047-86-9	1116047-86-9;2-[(6-{[(4-chlorophenyl)methyl]amino}pyrimidin-4-yl)sulfanyl]-N-propylacetamide;2-((6-((4-chlorobenzyl)amino)pyrimidin-4-yl)thio)-N-propylacetamide;AKOS002142116;VU0622690-1;F3406-4215;2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-propylacetamide;Row74003	350.09681	2.817070000000001	both	mcescaf	pluskal_nencka_mce_5001_E11_id
AWAABSVLVVDGNV-UHFFFAOYSA-N	AWAABSVLVVDGNV	O=C1C2CSCN2C(=S)N1c1cccc(C(F)(F)F)c1	O=C1C2CSCN2C(=S)N1c1cccc(C(F)(F)F)c1	5-thioxo-6-[3-(trifluoromethyl)phenyl]tetrahydro-7H-imidazo[1,5-c][1,3]thiazol-7-one	5-thioxo-6-[3-(trifluoromethyl)phenyl]tetrahydro-7H-imidazo[1,5-c][1,3]thiazol-7-one;5-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one;AI-204/37260004;Row139444	318.01084	2.2764800000000003	missing	mcescaf	pluskal_nencka_mce_5001_E11_id
MFXSQHJTWWSILZ-UHFFFAOYSA-N	MFXSQHJTWWSILZ	COC(=O)C1C(=O)c2ccccc2N=C1SCc1ccccc1Cl	COC(=O)C1C(=O)c2ccccc2N=C1SCc1ccccc1Cl	methyl 2-{[(2-chlorophenyl)methyl]sulfanyl}-4-oxo-1,4-dihydroquinoline-3-carboxylate	methyl 2-{[(2-chlorophenyl)methyl]sulfanyl}-4-oxo-1,4-dihydroquinoline-3-carboxylate;951497-40-8;Row76514	359.038292	3.798870000000002	both	mcescaf	pluskal_nencka_mce_5001_E11_id
OBJLQBPXGUSGFV-UHFFFAOYSA-N	OBJLQBPXGUSGFV	CCC1=NN(C(=O)c2ccncc2)C(O)(c2ccc(Br)cc2)C1	CCC1=NN(C(=O)c2ccncc2)C(O)(c2ccc(Br)cc2)C1	5-(4-bromophenyl)-3-ethyl-1-isonicotinoyl-4,5-dihydro-1H-pyrazol-5-ol	5-(4-bromophenyl)-3-ethyl-1-isonicotinoyl-4,5-dihydro-1H-pyrazol-5-ol;CBMicro_007451;ChemDiv1_007513;Oprea1_135483;Oprea1_162121;HMS608F11;SMSF0013563;[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-pyridin-4-ylmethanone;AKOS000593981;AKOS021996081;CB09883;BIM-0007402.P001;EU-0075453;AG-690/37079053;Row131252	373.042589	3.191880000000001	both	mcescaf	pluskal_nencka_mce_5001_E11_id
NCWZPRIRYKDVRM-UHFFFAOYSA-N	NCWZPRIRYKDVRM	CCCNC(=O)c1c(C)n(-c2cc(Cl)c(OC)cc2)nn1	CCCNC(=O)c1c(C)n(-c2cc(Cl)c(OC)cc2)nn1	1-(3-chloro-4-methoxyphenyl)-5-methyl-N-propyl-1H-1,2,3-triazole-4-carboxamide	1-(3-chloro-4-methoxyphenyl)-5-methyl-N-propyl-1H-1,2,3-triazole-4-carboxamide;950252-45-6;STL017965;AKOS002324719;VU0612935-1;F3375-1060;Row80411	308.104003	1.61568	positive	mcescaf	pluskal_nencka_mce_5001_E11_id
VFIYZLKIHQRHBP-UHFFFAOYSA-N	VFIYZLKIHQRHBP	CC(C(=O)OC1CC2CCC1(C)C2(C)C)N1C(=O)c2ccccc2C1=O	CC(C(=O)OC1CC2CCC1(C)C2(C)C)N1C(=O)c2ccccc2C1=O	1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate	1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate;Oprea1_025749;STK758428;AKOS001736442;AKOS016182578;CCG-342789;SR-01000520624;SR-01000520624-1;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate;1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL 2-(1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PROPANOATE;Row117480	355.178358	3.3196800000000017	missing	mcescaf	pluskal_nencka_mce_5001_E11_id
SQTXFVFERFCQPA-UHFFFAOYSA-N	SQTXFVFERFCQPA	COc1c(O)cc(C2CC(c3cscc3)=NN2C(C)=O)cc1	COc1c(O)cc(C2CC(c3cscc3)=NN2C(C)=O)cc1	2059108-02-8	2059108-02-8;1-(5-(3-hydroxy-4-methoxyphenyl)-3-(thiophen-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone;1-[5-(3-hydroxy-4-methoxyphenyl)-3-(thiophen-3-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one;AKOS025313196;F3371-0870;1-[3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone;Row78927	316.088163	2.12566	positive	mcescaf	pluskal_nencka_mce_5001_E12_id
GPLKRSNESUCWSK-UHFFFAOYSA-N	GPLKRSNESUCWSK	CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12	CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12	2640977-94-0	2640977-94-0;3-[2-(5-{3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)-2-oxoethyl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one;AKOS040872114;Row76120	422.217872	0.5959800000000004	both	mcescaf	pluskal_nencka_mce_5001_E12_id
DYTCPBLMNQNRNH-UHFFFAOYSA-N	DYTCPBLMNQNRNH	COCc1ccc(C(=O)Nc2c3cc(F)cc(F)c3nc(C)c2)o1	COCc1ccc(C(=O)Nc2c3cc(F)cc(F)c3nc(C)c2)o1	N-(6,8-difluoro-2-methylquinolin-4-yl)-5-(methoxymethyl)furan-2-carboxamide	N-(6,8-difluoro-2-methylquinolin-4-yl)-5-(methoxymethyl)furan-2-carboxamide;1018058-43-9;F3374-0583;DYTCPBLMNQNRNH-UHFFFAOYSA-N;STK787696;AKOS002281752;BB 0221697;VU0612719-1;SR-01000918980;SR-01000918980-1;5-Methoxymethyl-furan-2-carboxylic acid  (6,8-difluoro-2-methyl-quinolin-4-yl)-amide;Row78659	332.097249	2.8399600000000014	both	mcescaf	pluskal_nencka_mce_5001_E12_id
LMDRFQYQKBWGCZ-UHFFFAOYSA-N	LMDRFQYQKBWGCZ	CC(C)NC(=O)N1CCCC(c2nnc(-c3cccs3)o2)C1	CC(C)NC(=O)N1CCCC(c2nnc(-c3cccs3)o2)C1	1172572-60-9	1172572-60-9;N-(propan-2-yl)-3-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide;N-isopropyl-3-(5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide;AKOS024510919;VU0645083-1;SR-01000922772;SR-01000922772-1;F5492-0034;N-propan-2-yl-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide;Row70277	320.130697	2.660770000000001	positive	mcescaf	pluskal_nencka_mce_5001_E12_id
YZNKAENTMIUBSX-UHFFFAOYSA-N	YZNKAENTMIUBSX	CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1	CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1	903185-97-7	903185-97-7;5-(4-fluorophenyl)-N-[(2-hydroxyquinolin-4-yl)methyl]-N-methylfuran-2-carboxamide;5-(4-fluorophenyl)-N-((2-hydroxyquinolin-4-yl)methyl)-N-methylfuran-2-carboxamide;STK867627;AKOS002312245;5-(4-fluorophenyl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]furan-2-carboxamide;VU0613032-1;F3375-1565;Row100151	376.122321	4.181430000000002	both	mcescaf	pluskal_nencka_mce_5001_E12_id
NUHZSLMEFKGPIH-UHFFFAOYSA-N	NUHZSLMEFKGPIH	CCCCS(=O)(=O)N1CCCC(c2nnc(Cc3ccccc3)s2)C1	CCCCS(=O)(=O)N1CCCC(c2nnc(Cc3ccccc3)s2)C1	1203411-02-2	1203411-02-2;2-benzyl-5-(1-(butylsulfonyl)piperidin-3-yl)-1,3,4-thiadiazole;2-benzyl-5-(1-butylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole;3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(butane-1-sulfonyl)piperidine;AKOS024511090;VU0645223-1;F5494-0133;Row87002	379.138819	3.274070000000002	positive	mcescaf	pluskal_nencka_mce_5001_E12_id
MVXDLBDHLVZETC-UHFFFAOYSA-N	MVXDLBDHLVZETC	Cc1ccc(OCC(O)Cn2c(COc3ccccc3)nc3ccccc32)cc1	Cc1ccc(OCC(O)Cn2c(COc3ccccc3)nc3ccccc32)cc1	1019140-29-4	1019140-29-4;1-(4-methylphenoxy)-3-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]propan-2-ol;1-(4-methylphenoxy)-3-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]propan-2-ol;STK825050;AKOS001883808;AKOS016335543;CCG-157911;Z56171782;F3368-0208;1-(2-(phenoxymethyl)-1H-benzo[d]imidazol-1-yl)-3-(p-tolyloxy)propan-2-ol;1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;Row101736	388.178693	2.9009600000000013	both	mcescaf	pluskal_nencka_mce_5001_E12_id
VCNQWQACYLHGCB-UHFFFAOYSA-N	VCNQWQACYLHGCB	O=C(O)c1cc2ccccc2cc1N1C(=O)c2ccccc2C1=O	O=C(O)c1cc2ccccc2cc1N1C(=O)c2ccccc2C1=O	3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-naphthoic acid	3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-naphthoic acid;Oprea1_037516;AK-830/13217107;3-(1,3-dioxoisoindol-2-yl)naphthalene-2-carboxylic acid;Row144177	317.068808	2.3654400000000004	negative	mcescaf	pluskal_nencka_mce_5001_E12_id
ZKPCUOIEEHWGOT-UHFFFAOYSA-N	ZKPCUOIEEHWGOT	CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12	CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12	8-ethoxy-6-(4-hydroxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-one	8-ethoxy-6-(4-hydroxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-one;4-ethoxy-6-(4-hydroxyphenyl)-1,3-dimethylcyclohepta[c]furan-8-one;332056-38-9;CBMicro_013548;Oprea1_450381;Oprea1_858667;SMSF0005884;STK874176;AKOS001656678;CB06532;BIM-0013711.P001;AE-848/34328048;SR-01000471648;SR-01000471648-1;Row109081	310.120509	3.2383500000000023	both	mcescaf	pluskal_nencka_mce_5001_E13_id
KOXRSZTXBUKXJX-UHFFFAOYSA-N	KOXRSZTXBUKXJX	CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cc(Cl)ccc4)CC3)N=CN21	CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cc(Cl)ccc4)CC3)N=CN21	1-[(3-CHLOROPHENYL)METHANESULFONYL]-4-{3-METHYL-2H,3H-IMIDAZO[1,2-C]PYRIMIDIN-7-YL}PIPERAZINE	1-[(3-CHLOROPHENYL)METHANESULFONYL]-4-{3-METHYL-2H,3H-IMIDAZO[1,2-C]PYRIMIDIN-7-YL}PIPERAZINE;AKOS024448454	407.118274	1.71859	positive	mcescaf	pluskal_nencka_mce_5001_E13_id
GEYNEXNWVREFMS-UHFFFAOYSA-N	GEYNEXNWVREFMS	CN(C)c1ccc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)cc1	CN(C)c1ccc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)cc1	N-[4-(dimethylamino)phenyl]-3-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzamide	N-[4-(dimethylamino)phenyl]-3-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzamide;Oprea1_645503;CHEMBL5197223;HMS1583M17;AH-487/37084025;N-[4-(dimethylamino)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide;Row135672	386.13789	1.89454	negative	mcescaf	pluskal_nencka_mce_5001_E13_id
DEHNKYULUOQHIQ-UHFFFAOYSA-N	DEHNKYULUOQHIQ	CCC1CN2C=NC(N3CCN(C(=O)CCc4c(C)onc4C)CC3)=CC2=N1	CCC1CN2C=NC(N3CCN(C(=O)CCc4c(C)onc4C)CC3)=CC2=N1	3-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-1-(4-{2-ETHYL-2H,3H-IMIDAZO[1,2-C]PYRIMIDIN-7-YL}PIPERAZIN-1-YL)PROPAN-1-ONE	3-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-1-(4-{2-ETHYL-2H,3H-IMIDAZO[1,2-C]PYRIMIDIN-7-YL}PIPERAZIN-1-YL)PROPAN-1-ONE;AKOS024448496	384.227374	1.58011	positive	mcescaf	pluskal_nencka_mce_5001_E13_id
QOIURHIDGGINBO-UHFFFAOYSA-N	QOIURHIDGGINBO	CCC(C)(C)C1CCC2(CC1)N=C(S)N(CCC(C)C)N2	CCC(C)(C)C1CCC2(CC1)N=C(S)N(CCC(C)C)N2	Row118738	Row118738	311.239519	4.461200000000003	missing	mcescaf	pluskal_nencka_mce_5001_E13_id
LZUOPCOLXZGVBR-UHFFFAOYSA-N	LZUOPCOLXZGVBR	COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1	COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1	7-[(2,6-dimethoxy-3-pyridyl)carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one	7-[(2,6-dimethoxy-3-pyridyl)carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one;AKOS024448163	355.128054	0.2300300000000009	both	mcescaf	pluskal_nencka_mce_5001_E13_id
MDDSUEKLFWZIBJ-UHFFFAOYSA-N	MDDSUEKLFWZIBJ	CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc2c(cc1)OCO2	CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc2c(cc1)OCO2	ethyl 4-(1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate	ethyl 4-(1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate;ethyl 4-(1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate;Oprea1_145734;AK-968/12023018;STK332814;AKOS003257957;AKOS022065347;ethyl 4-(1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;SR-01000419122;SR-01000419122-1;Row150501	465.134301	3.9591600000000033	both	mcescaf	pluskal_nencka_mce_5001_E13_id
UBKPFCNPBCNMBW-UHFFFAOYSA-N	UBKPFCNPBCNMBW	CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C	CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C	941966-10-5	941966-10-5;N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((1,3-dimethyl-2,4-dioxo-6-propyl-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)thio)acetamide;AKOS024468453;VU0500018-1;F2805-0403;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide;Row84914	456.146741	1.98991	both	mcescaf	pluskal_nencka_mce_5001_E13_id
BXCAADPMLSMMHF-UHFFFAOYSA-N	BXCAADPMLSMMHF	CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1	CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1	N-(2-ethoxyphenyl)-3-methyl-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide	N-(2-ethoxyphenyl)-3-methyl-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide	393.18009	2.5199500000000006	positive	mcescaf	pluskal_nencka_mce_5001_E14_id
GTBFDFJBHGBNRG-UHFFFAOYSA-N	GTBFDFJBHGBNRG	Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C	Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C	HMS3431H22	HMS3431H22;AKOS000753760;2-[1-methyl-8-(2-methylphenyl)-2,4-dioxo-1,3,5-trihydroimidazolidino[1,2-h]pur in-3-yl]acetic acid;VU0509726-1;AB00689166-01;F3124-1264;2-(1-methyl-2,4-dioxo-8-(o-tolyl)-7,8-dihydro-1H-imidazo[2,1-f]purin-3(2H,4H,6H)-yl)acetic acid;2-[1-METHYL-8-(2-METHYLPHENYL)-2,4-DIOXO-1H,2H,3H,4H,6H,7H,8H-IMIDAZO[1,2-G]PURIN-3-YL]ACETIC ACID	355.128054	0.9968499999999998	negative	mcescaf	pluskal_nencka_mce_5001_E14_id
NYJLBLYSDOXLBG-UHFFFAOYSA-N	NYJLBLYSDOXLBG	Cc1c(CN2CCCCC2c2nncn2-c2ccccc2)scn1	Cc1c(CN2CCCCC2c2nncn2-c2ccccc2)scn1	4-methyl-5-{[2-(4-phenyl-4H-1,2,4-triazol-3-yl)piperidino]methyl}-1,3-thiazole	4-methyl-5-{[2-(4-phenyl-4H-1,2,4-triazol-3-yl)piperidino]methyl}-1,3-thiazole;1340938-23-9;4-methyl-5-[[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-thiazole;DTXSID701135081;AKOS025225605;Piperidine, 1-[(4-methyl-5-thiazolyl)methyl]-2-(4-phenyl-4H-1,2,4-triazol-3-yl)-	339.151767	3.405280000000002	positive	mcescaf	pluskal_nencka_mce_5001_E14_id
ULIQFSGKYRMOLZ-DTQAZKPQSA-N	ULIQFSGKYRMOLZ	O=C(NN=C1CC2CCC1C2)c1ccccc1Br	O=C(N/N=C1\CC2CCC1C2)c1ccccc1Br	NCGC00338323-01	NCGC00338323-01;AB01330769-02;Row158033	306.036775	3.300190000000001	positive	mcescaf	pluskal_nencka_mce_5001_E14_id
BTVOXOPMJUKFSW-UHFFFAOYSA-N	BTVOXOPMJUKFSW	CN(CC1(C)CCOCC1)S(=O)(=O)c1ccc(Cl)s1	CN(CC1(C)CCOCC1)S(=O)(=O)c1ccc(Cl)s1	HMS3564H13	HMS3564H13;AKOS021814800;5-chloro-N~2~-methyl-N~2~-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-2-thiophenesulfonamide;5-chloro-N-methyl-N-[(4-methyloxan-4-yl)methyl]thiophene-2-sulfonamide	323.041663	2.730690000000001	missing	mcescaf	pluskal_nencka_mce_5001_E14_id
PCMBUAICBVFLON-UHFFFAOYSA-N	PCMBUAICBVFLON	Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1	Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1	N-{2-[(4-methylbenzyl)sulfanyl]ethyl}-2-(2-oxobenzo[cd]indol-1(2H)-yl)acetamide	N-{2-[(4-methylbenzyl)sulfanyl]ethyl}-2-(2-oxobenzo[cd]indol-1(2H)-yl)acetamide;STL086783;AKOS000383019;N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(2-oxobenzo[cd]indol-1-yl)acetamide;Row197967	390.140199	3.1848600000000014	positive	mcescaf	pluskal_nencka_mce_5001_E14_id
AOPHONVBZIBTJM-UHFFFAOYSA-N	AOPHONVBZIBTJM	Cc1noc(C)c1CC(=O)N1CCCn2cc(-c3ccccc3F)nc12	Cc1noc(C)c1CC(=O)N1CCCn2cc(-c3ccccc3F)nc12	AKOS021948576	AKOS021948576;NCGC00439241-01;2-(3,5-dimethyl-4-isoxazolyl)-1-[2-(2-fluorophenyl)-6,7-dihydroimidazo[1,2-a]pyrimidin-8(5H)-yl]-1-ethanone;2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(2-fluorophenyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-8-yl]ethan-1-one	354.149204	2.3486800000000008	positive	mcescaf	pluskal_nencka_mce_5001_E14_id
OVJUYDSIRSTPMQ-UHFFFAOYSA-N	OVJUYDSIRSTPMQ	Cc1c2C(=O)c3ccccc3CSc2c(CN(C)C)s1	Cc1c2C(=O)c3ccccc3CSc2c(CN(C)C)s1	AE-641/00337013	AE-641/00337013;3-[(dimethylamino)methyl]-1-methylthieno[3,4-c][2]benzothiepin-10(5H)-one;Row106139	303.075156	3.573260000000003	positive	mcescaf	pluskal_nencka_mce_5001_E14_id
ILFLTCRKRCCHFS-UHFFFAOYSA-N	ILFLTCRKRCCHFS	N#Cc1cc(-c2cn3CCCN(C(=O)c4cocc4)c3n2)ccc1	N#Cc1cc(-c2cn3CCCN(C(=O)c4cocc4)c3n2)ccc1	3-[8-(FURAN-3-CARBONYL)-5H,6H,7H,8H-IMIDAZO[1,2-A]PYRIMIDIN-2-YL]BENZONITRILE	3-[8-(FURAN-3-CARBONYL)-5H,6H,7H,8H-IMIDAZO[1,2-A]PYRIMIDIN-2-YL]BENZONITRILE;AKOS021944931;NCGC00439247-01	318.111676	2.19523	missing	mcescaf	pluskal_nencka_mce_5001_E15_id
XCNYYTLYLXSVGH-UHFFFAOYSA-N	XCNYYTLYLXSVGH	CCN(CC)C(=O)c1cc(OC)c(OCc2csc(-c3ccco3)n2)cc1	CCN(CC)C(=O)c1cc(OC)c(OCc2csc(-c3ccco3)n2)cc1	N,N-diethyl-4-{[2-(2-furyl)-1,3-thiazol-4-yl]methoxy}-3-methoxybenzamide	N,N-diethyl-4-{[2-(2-furyl)-1,3-thiazol-4-yl]methoxy}-3-methoxybenzamide;N,N-diethyl-4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methoxy]-3-methoxybenzamide;N,N-diethyl-4-{[2-(furan-2-yl)-1,3-thiazol-4-yl]methoxy}-3-methoxybenzamide;STK736636;AKOS003389686;AO-080/43441784;Row196550	386.130028	3.058440000000001	positive	mcescaf	pluskal_nencka_mce_5001_E15_id
XPZRRIIYONTWBP-UHFFFAOYSA-N	XPZRRIIYONTWBP	COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1	COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1	N-(2-methoxyethyl)-N-[(4-methyloxan-4-yl)methyl]-2-phenoxypropanamide	N-(2-methoxyethyl)-N-[(4-methyloxan-4-yl)methyl]-2-phenoxypropanamide;AKOS021830370	335.209658	2.2831900000000003	positive	mcescaf	pluskal_nencka_mce_5001_E15_id
PEJGJRRZSONTKH-UHFFFAOYSA-N	PEJGJRRZSONTKH	CCn1c(CSc2nc(C)cc(C)n2)nc2c1ccc(NC(=O)c1cnccc1)c2	CCn1c(CSc2nc(C)cc(C)n2)nc2c1ccc(NC(=O)c1cnccc1)c2	N-(2-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]methyl}-1-ethyl-1H-benzimidazol-5-yl)nicotinamide	N-(2-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]methyl}-1-ethyl-1H-benzimidazol-5-yl)nicotinamide;929836-97-5;N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]pyridine-3-carboxamide;STL010105;AKOS022090195;AO-022/43452296;N-(2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-1-ethyl-1H-benzimidazol-5-yl)pyridine-3-carboxamide;Row192403	418.15758	3.266760000000001	positive	mcescaf	pluskal_nencka_mce_5001_E15_id
XEIIECXUMCOTAQ-UHFFFAOYSA-N	XEIIECXUMCOTAQ	Cc1c(C2CC(c3ccc(F)cc3)=NN2C(=O)c2ccco2)scc1	Cc1c(C2CC(c3ccc(F)cc3)=NN2C(=O)c2ccco2)scc1	1018050-83-3	1018050-83-3;3-(4-fluorophenyl)-1-(furan-2-carbonyl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole;AKOS024482631;VU0612615-1;F3371-0215;Z355411976;(3-(4-fluorophenyl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(furan-2-yl)methanone;[5-(4-fluorophenyl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone;Row89437	354.083827	4.561280000000003	positive	mcescaf	pluskal_nencka_mce_5001_E15_id
YJOFCDNAKPUOQH-UHFFFAOYSA-N	YJOFCDNAKPUOQH	O=C(CN1CCN(c2cc(Cl)ccc2)C1=O)NC1CCS(=O)(=O)C1	O=C(CN1CCN(c2cc(Cl)ccc2)C1=O)NC1CCS(=O)(=O)C1	1286703-92-1	1286703-92-1;2-[3-(3-chlorophenyl)-2-oxoimidazolidin-1-yl]-N-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamide;2-(3-(3-chlorophenyl)-2-oxoimidazolidin-1-yl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide;AKOS024518607;VU0520527-1;F5788-1348;2-[3-(3-chlorophenyl)-2-oxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide;Row78180	371.070655	0.5046899999999999	both	mcescaf	pluskal_nencka_mce_5001_E15_id
CYLFCYUGWXBBNM-UHFFFAOYSA-N	CYLFCYUGWXBBNM	CCC(C)c1ccccc1OCC(O)CSc1ccccn1	CCC(C)c1ccccc1OCC(O)CSc1ccccn1	AKOS003164312	"AKOS003164312;1327617-12-8;Row85421;1-(2-(sec-butyl)phenoxy)-3-(pyridin-2-ylthio)propan-2-ol hydrochloride;1-[2-(butan-2-yl)phenoxy]-3-(pyridin-2-ylsulfanyl)propan-2-ol hydrochloride;AKOS026684227;F3368-0186;""1-(2-butan-2-ylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride"""	317.14495	3.501970000000002	positive	mcescaf	pluskal_nencka_mce_5001_E15_id
ZAHLZWGECUMCIV-UHFFFAOYSA-N	ZAHLZWGECUMCIV	Cc1c(S(=O)(=O)N(C)c2ccccc2)cc(C(=O)NCc2cnccc2)o1	Cc1c(S(=O)(=O)N(C)c2ccccc2)cc(C(=O)NCc2cnccc2)o1	1207016-39-4	1207016-39-4;5-methyl-4-(N-methyl-N-phenylsulfamoyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide;5-methyl-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide;5-methyl-4-[methyl(phenyl)sulfamoyl]-N-[(pyridin-3-yl)methyl]furan-2-carboxamide;AKOS024519376;VU0521188-1;SR-01000924937;SR-01000924937-1;F5795-2078;Row84757	385.109627	2.08537	both	mcescaf	pluskal_nencka_mce_5001_E15_id
YDUMYTPXPLIWJI-UHFFFAOYSA-N	YDUMYTPXPLIWJI	COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1	COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1	1798004-58-6	1798004-58-6;3-(2,4-dimethoxyphenyl)-1-methanesulfonyl-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole;AKOS024482733;F3371-0783;Z1702891966;3-(2,4-dimethoxyphenyl)-1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole;5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole;Row73788	366.070799	1.84176	positive	mcescaf	pluskal_nencka_mce_5001_E16_id
JZFUDEWSSVPHNE-UHFFFAOYSA-N	JZFUDEWSSVPHNE	CN1c2c(cc(F)cc2)N(CCNC(=O)c2ccc(Cn3ccnc3)cc2)S1(=O)=O	CN1c2c(cc(F)cc2)N(CCNC(=O)c2ccc(Cn3ccnc3)cc2)S1(=O)=O	2034542-79-3	2034542-79-3;N-[2-(6-fluoro-3-methyl-2,2-dioxo-1,3-dihydro-2lambda6,1,3-benzothiadiazol-1-yl)ethyl]-4-[(1H-imidazol-1-yl)methyl]benzamide;AKOS032458911;F6510-1924;4-((1H-imidazol-1-yl)methyl)-N-(2-(6-fluoro-3-methyl-2,2-dioxidobenzo[c][1,2,5]thiadiazol-1(3H)-yl)ethyl)benzamide;Row83569	429.127089	1.13086	both	mcescaf	pluskal_nencka_mce_5001_E16_id
ZKKKYJAVPONFSN-UHFFFAOYSA-N	ZKKKYJAVPONFSN	Cc1cc(OCc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)ccc1	Cc1cc(OCc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)ccc1	951901-01-2	951901-01-2;N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-5-[(3-methylphenoxy)methyl]furan-2-carboxamide;STK950397;AKOS002324584;AKOS016326030;F3375-0137;N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-5-((m-tolyloxy)methyl)furan-2-carboxamide;N-(1,1-dioxothiolan-3-yl)-N-methyl-5-[(3-methylphenoxy)methyl]furan-2-carboxamide;Row74040	363.114044	1.7995800000000002	positive	mcescaf	pluskal_nencka_mce_5001_E16_id
PPGGKMWJUKBETN-UHFFFAOYSA-N	PPGGKMWJUKBETN	CC1Oc2ccccc2OC1C(=O)Nc1cc2c(cc1)N(C)S(=O)(=O)N2C	CC1Oc2ccccc2OC1C(=O)Nc1cc2c(cc1)N(C)S(=O)(=O)N2C	2034586-97-3	2034586-97-3;N-(1,3-dimethyl-2,2-dioxido-1,3-dihydrobenzo[c][1,2,5]thiadiazol-5-yl)-3-methyl-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide;N-(1,3-dimethyl-2,2-dioxo-1,3-dihydro-2lambda6,1,3-benzothiadiazol-5-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide;AKOS026692496;F6510-2673;N-(1,3-dimethyl-2,2-dioxo-2lambda6,1,3-benzothiadiazol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide;Row75971	389.104542	-0.0822499999999988	negative	mcescaf	pluskal_nencka_mce_5001_E16_id
KYBZDPDOJLSNSO-UHFFFAOYSA-N	KYBZDPDOJLSNSO	O=C(c1c(-c2ccccc2)oc2c1cc(O)cc2)N1CCOCC1	O=C(c1c(-c2ccccc2)oc2c1cc(O)cc2)N1CCOCC1	300556-78-9	300556-78-9;(5-hydroxy-2-phenyl-3-benzofuranyl)-(4-morpholinyl)methanone;(5-hydroxy-2-phenyl-1-benzofuran-3-yl)-morpholin-4-ylmethanone;3-(MORPHOLINE-4-CARBONYL)-2-PHENYL-1-BENZOFURAN-5-OL;CBMicro_002540;Oprea1_375670;Oprea1_698001;MLS000111696;CHEMBL1597469;(5-hydroxy-2-phenylbenzofuran-3-yl)(morpholino)methanone;CHEBI:106033;HMS2408G13;(5-hydroxy-2-phenyl-1-benzofuran-3-yl)(morpholin-4-yl)methanone;SMSF0018328;MFCD01847180;STK878804;AKOS000557930;CB04133;WAY-299433;SMR000107618;BIM-0002399.P001;EU-0077624;Q27183833;F0308-0051;Z275118082;(5-hydroxy-2-phenyl-benzofuran-3-yl)-morpholino-methanone;Morpholine, 4-[(5-hydroxy-2-phenyl-3-benzofuranyl)carbonyl]-;Row86465	323.115758	1.95224	both	mcescaf	pluskal_nencka_mce_5001_E16_id
VWDDVEBFQQKQLE-UHFFFAOYSA-N	VWDDVEBFQQKQLE	O=C(CCC(F)(F)F)NCCN1c2ccccc2N(C2CC2)S1(=O)=O	O=C(CCC(F)(F)F)NCCN1c2ccccc2N(C2CC2)S1(=O)=O	N-[2-(3-cyclopropyl-2,2-dioxo-1,3-dihydro-2lambda6,1,3-benzothiadiazol-1-yl)ethyl]-4,4,4-trifluorobutanamide	N-[2-(3-cyclopropyl-2,2-dioxo-1,3-dihydro-2lambda6,1,3-benzothiadiazol-1-yl)ethyl]-4,4,4-trifluorobutanamide;2097866-76-5;CHEMBL5021875;AKOS032465772;CCG-358530;F6510-1707;N-[2-(3-cyclopropyl-2,2-dioxo-2lambda6,1,3-benzothiadiazol-1-yl)ethyl]-4,4,4-trifluorobutanamide;Row60872	377.102097	1.41768	both	mcescaf	pluskal_nencka_mce_5001_E16_id
CIGBAAPQRKVEDV-UHFFFAOYSA-N	CIGBAAPQRKVEDV	Cc1cc(C)c(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1	Cc1cc(C)c(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1	N-({imidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,4,6-trimethylbenzene-1-sulfonamide	N-({imidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,4,6-trimethylbenzene-1-sulfonamide;852453-43-1;HMS3447G15;CCG-33050;MFCD05715841;AKOS001858652;F0690-0021;N-(imidazo[2,1-b]thiazol-6-ylmethyl)-2,4,6-trimethylbenzenesulfonamide;Row77990	335.076219	2.2585000000000006	positive	mcescaf	pluskal_nencka_mce_5001_E16_id
CPGDPOMWCAUFRH-UHFFFAOYSA-N	CPGDPOMWCAUFRH	COc1c2nc(OC3CN(S(C)(=O)=O)C3)sc2ccc1	COc1c2nc(OC3CN(S(C)(=O)=O)C3)sc2ccc1	1421473-04-2	1421473-04-2;4-methoxy-2-((1-(methylsulfonyl)azetidin-3-yl)oxy)benzo[d]thiazole;4-methoxy-2-(1-methylsulfonylazetidin-3-yl)oxy-1,3-benzothiazole;2-[(1-METHANESULFONYLAZETIDIN-3-YL)OXY]-4-METHOXY-1,3-BENZOTHIAZOLE;CHEMBL4899667;AKOS024547208;VU0542993-1;F6276-2525;Row72410	314.039499	-0.0257399999999998	positive	mcescaf	pluskal_nencka_mce_5001_E16_id
GWKYOVLVPUVKHM-UHFFFAOYSA-N	GWKYOVLVPUVKHM	CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1	CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1	394236-77-2	394236-77-2;N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(phenylthio)butanamide;N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(phenylsulfanyl)butanamide;Oprea1_105430;STL279059;AKOS016379460;AB00672423-01;SR-01000908080;SR-01000908080-1;F0748-0411;2-phenylsulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide;2-(phenylsulfanyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide;Row97528	355.081304	3.8458600000000014	both	mcescaf	pluskal_nencka_mce_5001_E17_id
KDVDQDAGOUNBSL-UHFFFAOYSA-N	KDVDQDAGOUNBSL	Cn1cccc1CN(Cc1cccs1)S(=O)(=O)Cc1cc(F)cc(F)c1	Cn1cccc1CN(Cc1cccs1)S(=O)(=O)Cc1cc(F)cc(F)c1	1396863-33-4	1396863-33-4;1-(3,5-difluorophenyl)-N-((1-methyl-1H-pyrrol-2-yl)methyl)-N-(thiophen-2-ylmethyl)methanesulfonamide;1-(3,5-difluorophenyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-N-[(thiophen-2-yl)methyl]methanesulfonamide;AKOS024547539;VU0543304-1;F6279-0346;1-(3,5-difluorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]-N-(thiophen-2-ylmethyl)methanesulfonamide;Row83593	396.077776	3.732870000000003	missing	mcescaf	pluskal_nencka_mce_5001_E17_id
IHRSMCXGHHWXPV-UHFFFAOYSA-N	IHRSMCXGHHWXPV	O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1	O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1	N-cycloheptyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-2-furamide	N-cycloheptyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-2-furamide;N-cycloheptyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]furan-2-carboxamide;MFCD02242906;N-cycloheptyl-5-(2,2,3,3-tetrafluoropropoxymethyl)furan-2-carboxamide;STK915364;AKOS001683054;AK-968/41026116;Row161122	351.145756	4.039780000000004	positive	mcescaf	pluskal_nencka_mce_5001_E17_id
UVAWXOUKQSEIGA-UHFFFAOYSA-N	UVAWXOUKQSEIGA	CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1	CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1	1396812-07-9	1396812-07-9;N-(2-(4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl)ethyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide;N-{2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-4-propyl-1,2,3-thiadiazole-5-carboxamide;AKOS024547938;VU0543628-1;F6286-0472;N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-propylthiadiazole-5-carboxamide;Row79651	385.118416	2.875750000000001	both	mcescaf	pluskal_nencka_mce_5001_E17_id
RNHTZJWYNHRSRR-DEDYPNTBSA-N	RNHTZJWYNHRSRR	O=C(COc1cc2ccccc2cc1)NN=CC1CC=CCC1	O=C(COc1cc2ccccc2cc1)N/N=C/C1CC=CCC1	N'-(3-cyclohexen-1-ylmethylene)-2-(2-naphthyloxy)acetohydrazide	N'-(3-cyclohexen-1-ylmethylene)-2-(2-naphthyloxy)acetohydrazide;N'-[(E)-cyclohex-3-en-1-ylmethylidene]-2-(naphthalen-2-yloxy)acetohydrazide;MLS000706053;CHEMBL3191924;STK331273;AKOS003251538;AKOS022074446;SMR000227568;AK-968/40280016;N-[(E)-cyclohex-3-en-1-ylmethylideneamino]-2-naphthalen-2-yloxyacetamide;Row157398	308.152478	2.7860700000000014	missing	mcescaf	pluskal_nencka_mce_5001_E17_id
QIOKLOIWICACEG-UHFFFAOYSA-N	QIOKLOIWICACEG	Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc(Br)cc1	Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc(Br)cc1	1-(4-bromophenyl)-5-methyl-N-phenyl-1H-pyrazole-4-carbothioamide	1-(4-bromophenyl)-5-methyl-N-phenyl-1H-pyrazole-4-carbothioamide;1-(4-bromophenyl)-5-methyl-N-phenylpyrazole-4-carbothioamide;AKOS001013150;AB00093350-01;AG-690/11629526;Z56836457;Row125119	371.009181	4.050780000000003	both	mcescaf	pluskal_nencka_mce_5001_E17_id
REMFTWSJFXQGNN-YDZHTSKRSA-N	REMFTWSJFXQGNN	O=C(NN=Cc1ccncc1)c1ccc(COc2ccccc2Br)cc1	O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1	STK915296	STK915296;AKOS003792292;4-[(2-bromophenoxy)methyl]-N'-(4-pyridinylmethylene)benzohydrazide;4-[(2-bromophenoxy)methyl]-N'-[(E)-pyridin-4-ylmethylidene]benzohydrazide;4-[(2-bromophenoxy)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide;4-[(2-BROMOPHENOXY)METHYL]-N'-[(E)-1-(4-PYRIDYL)METHYLIDENE]BENZOHYDRAZIDE;Row157946	409.042589	3.560460000000002	both	mcescaf	pluskal_nencka_mce_5001_E17_id
JPVSUTWMMPHMLO-UHFFFAOYSA-N	JPVSUTWMMPHMLO	CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cc(Cl)ccc2)cc1	CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cc(Cl)ccc2)cc1	N-(3-chlorophenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxooctahydro-1(2H)-quinoxalinecarboxamide	N-(3-chlorophenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxooctahydro-1(2H)-quinoxalinecarboxamide;1042163-67-6;N-(3-chlorophenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide;STK789539;AKOS003603449;AKOS016338905;AO-022/43453435;Row192923	484.187733	3.1873700000000005	both	mcescaf	pluskal_nencka_mce_5001_E17_id
ITMIDSGCYPITAG-UHFFFAOYSA-N	ITMIDSGCYPITAG	O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2cccs2)CC12CCCCC2	O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2cccs2)CC12CCCCC2	N-(Pyridin-2-ylmethyl)-2-(thiophen-2-ylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide	N-(Pyridin-2-ylmethyl)-2-(thiophen-2-ylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide;1341008-68-1;N-[(PYRIDIN-2-YL)METHYL]-2-(THIOPHENE-2-SULFONYL)-2-AZASPIRO[4.5]DECANE-4-CARBOXAMIDE;starbld0014459;AKOS021961637;NCGC00439927-01	419.133734	2.8677800000000016	both	mcescaf	pluskal_nencka_mce_5001_E18_id
XZBYTSVSARLJGT-UHFFFAOYSA-N	XZBYTSVSARLJGT	C1CCN(c2nc(N3CCCCC3)nc(N3CCOCC3)n2)CC1	C1CCN(c2nc(N3CCCCC3)nc(N3CCOCC3)n2)CC1	NSC751464	"NSC751464;STL269804;AKOS016374130;NSC-751464;2-(morpholin-4-yl)-4,6-di(piperidin-1-yl)-1,3,5-triazine;1179499-15-0;Row62453;2-(morpholin-4-yl)-4,6-bis(piperidin-1-yl)-1,3,5-triazine hydrochloride;4-(4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl)morpholine hydrochloride;AKOS026682395;F2704-0172;""4-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]morpholine;hydrochloride"""	332.23246	0.5469700000000015	positive	mcescaf	pluskal_nencka_mce_5001_E18_id
ZLURXSCOFXAWBL-UHFFFAOYSA-N	ZLURXSCOFXAWBL	O=C(c1ccc2cc[nH]c2c1)N1CCc2c(C1)[nH]c(-c1ccc(F)cc1)nc2=O	O=C(c1ccc2cc[nH]c2c1)N1CCc2c(C1)[nH]c(-c1ccc(F)cc1)nc2=O	2-(4-FLUOROPHENYL)-7-(1H-INDOLE-6-CARBONYL)-1H,4H,5H,6H,7H,8H-PYRIDO[3,4-D]PYRIMIDIN-4-ONE	2-(4-FLUOROPHENYL)-7-(1H-INDOLE-6-CARBONYL)-1H,4H,5H,6H,7H,8H-PYRIDO[3,4-D]PYRIMIDIN-4-ONE;AKOS024447837	388.133554	3.183120000000001	both	mcescaf	pluskal_nencka_mce_5001_E18_id
YKIBDHPKOKNCLT-UHFFFAOYSA-N	YKIBDHPKOKNCLT	Cc1cc(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c(C)cc1	Cc1cc(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c(C)cc1	5-amino-1-(2,5-dimethylbenzyl)-N-(2,3-dimethylphenyl)-1H-1,2,3-triazole-4-carboxamide	5-amino-1-(2,5-dimethylbenzyl)-N-(2,3-dimethylphenyl)-1H-1,2,3-triazole-4-carboxamide;899940-42-2;5-amino-N-(2,3-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]triazole-4-carboxamide;5-amino-N-(2,3-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide;STL094213;AKOS005722537;BS-11992;F2691-0661;Row86429	349.19026	2.3051000000000004	both	mcescaf	pluskal_nencka_mce_5001_E18_id
ZCMGYRPXKLBHAV-UHFFFAOYSA-N	ZCMGYRPXKLBHAV	CC1(C)CC(=O)c2c(C1)n(-c1ccc(F)cc1)c(=O)cc2O	CC1(C)CC(=O)c2c(C1)n(-c1ccc(F)cc1)c(=O)cc2O	1-(4-fluorophenyl)-4-hydroxy-7,7-dimethyl-7,8-dihydro-2,5(1H,6H)-quinolinedione	1-(4-fluorophenyl)-4-hydroxy-7,7-dimethyl-7,8-dihydro-2,5(1H,6H)-quinolinedione;AE-406/41057164;1-(4-fluorophenyl)-4-hydroxy-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione;Row105664	301.111422	2.975350000000002	positive	mcescaf	pluskal_nencka_mce_5001_E18_id
GJKHTZDIFHIKFS-UHFFFAOYSA-N	GJKHTZDIFHIKFS	COc1cc(S(=O)(=O)NC2CCC(Oc3ncc(F)cn3)CC2)ccc1	COc1cc(S(=O)(=O)NC2CCC(Oc3ncc(F)cn3)CC2)ccc1	2034474-26-3	2034474-26-3;3-methoxy-N-[(1r,4r)-4-[(5-fluoropyrimidin-2-yl)oxy]cyclohexyl]benzene-1-sulfonamide;N-((1r,4r)-4-((5-fluoropyrimidin-2-yl)oxy)cyclohexyl)-3-methoxybenzenesulfonamide;AKOS025319083;F6485-1653;N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-methoxybenzenesulfonamide;Row70052	381.115855	1.2599699999999996	negative	mcescaf	pluskal_nencka_mce_5001_E18_id
OICVHXJTQGMQBA-UHFFFAOYSA-N	OICVHXJTQGMQBA	CC(=O)C1C(c2ccc(Br)cc2)C2C(C)=NN=C2CC1(C)O	CC(=O)C1C(c2ccc(Br)cc2)C2C(C)=NN=C2CC1(C)O	1-[4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-3aH-indazol-5-yl]ethanone	1-[4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-3aH-indazol-5-yl]ethanone;1-[4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-3a,4,5,7-tetrahydroindazol-5-yl]ethanone;452922-30-4;MLS000592139;CHEMBL1725281;HMS2615L05;STK545405;AKOS005474350;SMR000218432;AF-407/08339017;1-[4-(4-Bromo-phenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-3aH-indazol-5-yl]-ethanone;Row113829	362.06299	3.284590000000003	positive	mcescaf	pluskal_nencka_mce_5001_E18_id
NWCPJOJEORGDHE-UHFFFAOYSA-N	NWCPJOJEORGDHE	CN(CC1Cc2ccccc2CO1)C(=O)CN(C)S(C)(=O)=O	CN(CC1Cc2ccccc2CO1)C(=O)CN(C)S(C)(=O)=O	2034582-02-8	2034582-02-8;N-(isochroman-3-ylmethyl)-N-methyl-2-(N-methylmethylsulfonamido)acetamide;N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide;N-[(3,4-dihydro-1H-2-benzopyran-3-yl)methyl]-N-methyl-2-(N-methylmethanesulfonamido)acetamide;AKOS025319227;F6487-0848;Row79104	326.130028	0.3682800000000004	positive	mcescaf	pluskal_nencka_mce_5001_E18_id
MDDDMKHTYQEROX-UHFFFAOYSA-N	MDDDMKHTYQEROX	CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1	CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1	1795300-86-5	1795300-86-5;2-((1-(2-cyclopentylacetyl)piperidin-4-yl)sulfonyl)-N-methylacetamide;2-{[1-(2-cyclopentylacetyl)piperidin-4-yl]sulfonyl}-N-methylacetamide;AKOS024564231;F6441-7430;2-[1-(2-cyclopentylacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide;Row65565	330.161328	0.7185000000000001	both	mcescaf	pluskal_nencka_mce_5001_E19_id
YSTXLZCFYIGAKW-UHFFFAOYSA-N	YSTXLZCFYIGAKW	O=C(NCCNC(=O)c1c(Cl)nccc1)c1nc2ccccc2cc1	O=C(NCCNC(=O)c1c(Cl)nccc1)c1nc2ccccc2cc1	N-(2-{[(2-chloro-3-pyridinyl)carbonyl]amino}ethyl)-2-quinolinecarboxamide	N-(2-{[(2-chloro-3-pyridinyl)carbonyl]amino}ethyl)-2-quinolinecarboxamide;929971-31-3;N-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]quinoline-2-carboxamide;STK708590;AKOS005529315;AO-365/43403106;N-(2-{[(2-chloropyridin-3-yl)carbonyl]amino}ethyl)quinoline-2-carboxamide;Row201153	354.088353	1.90516	both	mcescaf	pluskal_nencka_mce_5001_E19_id
JWZVSVGEAUMFHG-UHFFFAOYSA-N	JWZVSVGEAUMFHG	Cc1cc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)ccc1	Cc1cc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)ccc1	1797845-66-9	1797845-66-9;1-(3-(isobutylsulfonyl)azetidin-1-yl)-2-(m-tolyl)ethanone;2-(3-methylphenyl)-1-[3-(2-methylpropanesulfonyl)azetidin-1-yl]ethan-1-one;AKOS024564682;F6442-1605;2-(3-methylphenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone;Row65374	309.139865	1.7096999999999998	positive	mcescaf	pluskal_nencka_mce_5001_E19_id
DGXVNXBABPZSIS-KJWYOANISA-N	DGXVNXBABPZSIS	COC(=O)CCC1(C)C(C)=CC(=O)C23COCC2CCCC13	COC(=O)CC[C@@]1(C)C(C)=CC(=O)[C@]23COC[C@H]2CCC[C@@H]31	Row105191	Row105191	306.183109	2.907800000000001	positive	mcescaf	pluskal_nencka_mce_5001_E19_id
ACGPSJNQVVFEGB-UHFFFAOYSA-N	ACGPSJNQVVFEGB	Cc1c(NC(=O)c2cocc2)cc2nc(-c3ccccc3)oc2n1	Cc1c(NC(=O)c2cocc2)cc2nc(-c3ccccc3)oc2n1	2034317-99-0	2034317-99-0;N-(5-methyl-2-phenyloxazolo[5,4-b]pyridin-6-yl)furan-3-carboxamide;N-{5-methyl-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-6-yl}furan-3-carboxamide;N-(5-methyl-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)furan-3-carboxamide;AKOS025315237;F6442-4543;Row88743	319.095691	2.745050000000001	both	mcescaf	pluskal_nencka_mce_5001_E19_id
LRACLFFJQVACLP-UHFFFAOYSA-N	LRACLFFJQVACLP	CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1c2cc(Br)cc1	CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1c2cc(Br)cc1	827009-47-2	827009-47-2;N-(4-acetyl-1'-benzyl-5'-bromo-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl)acetamide;N-{3'-acetyl-1-benzyl-5-bromo-2-oxo-1,2-dihydro-3'H-spiro[indole-3,2'-[1,3,4]thiadiazole]-5'-yl}acetamide;N-(3'-acetyl-1-benzyl-5-bromo-2-oxo-1,2-dihydro-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-5'-yl)acetamide;N-{3'-ACETYL-1-BENZYL-5-BROMO-2-OXO-1,2-DIHYDRO-3'H-SPIRO[INDOLE-3,2'-[1,3,4]THIADIAZOL]-5'-YL}ACETAMIDE;STK876277;AKOS001429758;AKOS016902139;UPCMLD0ENAT5969321:001;VU0609225-1;AO-022/43452806;F3294-0298;Z285130152;N-(3'-acetyl-1-benzyl-5-bromo-2-oxo-3'H-spiro[indoline-3,2'-[1,3,4]thiadiazol]-5'-yl)acetamide;N-{4'-acetyl-1-benzyl-5-bromo-1,2-dihydro-2-oxospiro(indole-3,5'-[1,3,4]thiadiazole)-2'-yl}acetamide;Row192655	472.020474	2.6610700000000005	both	mcescaf	pluskal_nencka_mce_5001_E19_id
XGAKOBLYAUPOGK-UHFFFAOYSA-N	XGAKOBLYAUPOGK	O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(S(=O)(=O)Cc2ccco2)C1	O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(S(=O)(=O)Cc2ccco2)C1	1796970-62-1	1796970-62-1;(4-(4-fluorophenyl)-1H-pyrrol-2-yl)(3-((furan-2-ylmethyl)sulfonyl)azetidin-1-yl)methanone;4-(4-fluorophenyl)-2-{3-[(furan-2-yl)methanesulfonyl]azetidine-1-carbonyl}-1H-pyrrole;AKOS024564919;F6442-2310;[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone;Row76718	388.089306	2.36376	both	mcescaf	pluskal_nencka_mce_5001_E19_id
XWWAJNILIFMRRY-UHFFFAOYSA-N	XWWAJNILIFMRRY	Cn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1	Cn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1	2-[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thienylmethyl)acetamide	2-[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thienylmethyl)acetamide;STL406686;AKOS000457138;2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide;AO-081/42645471;SR-01000367906;SR-01000367906-1;2-[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide;Row198187	350.123503	3.115370000000002	positive	mcescaf	pluskal_nencka_mce_5001_E19_id
WITYEOOSZUICNZ-UHFFFAOYSA-N	WITYEOOSZUICNZ	OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1	OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1	2,2-bis(3-pyridinylmethyl)-1,2-dihydro-1-acenaphthylenol	2,2-bis(3-pyridinylmethyl)-1,2-dihydro-1-acenaphthylenol;2,2-Bis(pyridin-3-ylmethyl)-1H-acenaphthylen-1-ol;CHEMBL353205;AN-584/43493911;Row182919	352.157563	3.752740000000002	both	mcescaf	pluskal_nencka_mce_5001_E20_id
PKIWAHZKCAVWFG-UHFFFAOYSA-N	PKIWAHZKCAVWFG	Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1	Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1	N-(5-CHLORO-2-METHYLPHENYL)-3-(PYRROLIDINE-1-CARBONYL)-1,2-BENZOXAZOLE-5-SULFONAMIDE	N-(5-CHLORO-2-METHYLPHENYL)-3-(PYRROLIDINE-1-CARBONYL)-1,2-BENZOXAZOLE-5-SULFONAMIDE;HMS3554M06;AKOS021901836	419.070655	2.7999600000000013	both	mcescaf	pluskal_nencka_mce_5001_E20_id
JBSYCQXBVSWPOP-UHFFFAOYSA-N	JBSYCQXBVSWPOP	Cc1c(C(=O)NNC(=O)Nc2cc(Cl)c(Cl)cc2)scc1	Cc1c(C(=O)NNC(=O)Nc2cc(Cl)c(Cl)cc2)scc1	N-(3,4-dichlorophenyl)-2-[(3-methylthien-2-yl)carbonyl]hydrazinecarboxamide	N-(3,4-dichlorophenyl)-2-[(3-methylthien-2-yl)carbonyl]hydrazinecarboxamide;MLS000545117;CHEMBL1594357;HMS2336I24;1-(3,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]urea;STK452870;AKOS003348509;SMR000159729;AK-968/40708049;N-(3,4-dichlorophenyl)-2-[(3-methylthiophen-2-yl)carbonyl]hydrazinecarboxamide;Row158533	342.994903	3.3397900000000007	both	mcescaf	pluskal_nencka_mce_5001_E20_id
SNLRDRSLPRZTIZ-UHFFFAOYSA-N	SNLRDRSLPRZTIZ	CCCCOc1ccccc1-c1nn2ccn(Cc3cc(F)ccc3)c(=O)c2c1	CCCCOc1ccccc1-c1nn2ccn(Cc3cc(F)ccc3)c(=O)c2c1	1357740-70-5	1357740-70-5;2-(2-butoxyphenyl)-5-(3-fluorobenzyl)pyrazolo[1,5-a]pyrazin-4(5H)-one;AKOS021622283;F3411-3790;2-(2-BUTOXYPHENYL)-5-[(3-FLUOROPHENYL)METHYL]PYRAZOLO[1,5-A]PYRAZIN-4-ONE;Row101775	391.169605	4.317840000000004	positive	mcescaf	pluskal_nencka_mce_5001_E20_id
XMFISXJBZQTOEQ-UHFFFAOYSA-N	XMFISXJBZQTOEQ	Cc1nc2nc(C(=O)NCc3c(-c4ccco4)nccc3)nn2c(C)c1	Cc1nc2nc(C(=O)NCc3c(-c4ccco4)nccc3)nn2c(C)c1	2034549-83-0	2034549-83-0;N-((2-(furan-2-yl)pyridin-3-yl)methyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;N-{[2-(furan-2-yl)pyridin-3-yl]methyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;N-[[2-(furan-2-yl)pyridin-3-yl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;AKOS025324451;F6515-1957;Row74255	348.133474	1.5130700000000004	positive	mcescaf	pluskal_nencka_mce_5001_E20_id
UMYTWNNDLRIQMO-UHFFFAOYSA-N	UMYTWNNDLRIQMO	CCc1c(C)scc1C(=O)NN1C(=O)C2C3CCC(O3)C2C1=O	CCc1c(C)scc1C(=O)NN1C(=O)C2C3CCC(O3)C2C1=O	N-(1,3-dioxooctahydro-2H-4,7-epoxyisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide	N-(1,3-dioxooctahydro-2H-4,7-epoxyisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide;MLS000700627;CHEMBL1564647;HMS2573I11;STK449190;AKOS003296012;AKOS022155249;SMR000228019;N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide;N-(3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)-4-ethyl-5-methyl-3-thiophenecarboxamide;Row161746	334.098728	1.26199	both	mcescaf	pluskal_nencka_mce_5001_E20_id
DOWJCVAHEGUJIT-UHFFFAOYSA-N	DOWJCVAHEGUJIT	CCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1	CCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1	847403-16-1	847403-16-1;3-((5-(sec-butylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one;3-{[5-(butan-2-ylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1,3-benzothiazol-2-one;HMS1651G09;AKOS024594019;SR-01000907691;SR-01000907691-1;F0665-0478;3-[[5-butan-2-ylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one;Row97508	426.118418	4.247530000000003	positive	mcescaf	pluskal_nencka_mce_5001_E20_id
UHLOAIBQVGXEGX-UHFFFAOYSA-N	UHLOAIBQVGXEGX	CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C	CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C	2415562-49-9	2415562-49-9;ethyl 2-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-5-methyl-1,1-dioxo-2H-1lambda6,2,6-thiadiazine-4-carboxylate;AKOS040707866;Row89394	438.137319	0.5619900000000004	both	mcescaf	pluskal_nencka_mce_5001_E20_id
HJESFMONCIKKSO-UHFFFAOYSA-N	HJESFMONCIKKSO	Cc1nn(Cc2ccc(C(=O)Nc3cc(Br)ccc3)o2)c(C)c1	Cc1nn(Cc2ccc(C(=O)Nc3cc(Br)ccc3)o2)c(C)c1	N-(3-bromophenyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamide	N-(3-bromophenyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamide;MLS000706028;CHEMBL1386509;HMS2518J05;STK316707;AKOS003763318;N-(3-bromophenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide;SMR000227746;N-(3-bromophenyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxamide;Row158589	373.042589	3.5565900000000017	both	mcescaf	pluskal_nencka_mce_5001_E21_id
NCUYBIHBIFAOKJ-UHFFFAOYSA-N	NCUYBIHBIFAOKJ	Cc1cc(C)c(S(=O)(=O)c2c3nc(NCC4CCCO4)c4ccccc4n3nn2)c(C)c1	Cc1cc(C)c(S(=O)(=O)c2c3nc(NCC4CCCO4)c4ccccc4n3nn2)c(C)c1	904575-42-4	904575-42-4;N-(tetrahydrofuran-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)sulfonyl][1,2,3]triazolo[1,5-a]quinazolin-5-amine;N-[(oxolan-2-yl)methyl]-3-(2,4,6-trimethylbenzenesulfonyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-amine;N-(oxolan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine;SCHEMBL8019291;BDBM93374;STL085538;AKOS005714276;Row97053	451.167811	2.22307	both	mcescaf	pluskal_nencka_mce_5001_E21_id
SARQLJLUWSKLQK-UHFFFAOYSA-N	SARQLJLUWSKLQK	CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O	CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O	2,2-dimethyl-N-[5-oxo-6-(trifluoromethyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]propanamide	2,2-dimethyl-N-[5-oxo-6-(trifluoromethyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]propanamide;MLS000548227;CHEMBL1895810;HMS2376I03;MFCD03783845;AKOS001719398;2,2-dimethyl-N-[5-oxo-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]propanamide;SMR000114274;SR-01000147659;SR-01000147659-1;2,2-dimethyl-N-[5-oxo-6-(trifluoromethyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl]propanamide;Row119626	309.075882	1.3522999999999998	both	mcescaf	pluskal_nencka_mce_5001_E21_id
NUPVTVPTWUCGQA-UHFFFAOYSA-N	NUPVTVPTWUCGQA	COc1c2cc(F)cc(F)c2nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1	COc1c2cc(F)cc(F)c2nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1	tert-butyl 4-(6,8-difluoro-4-methoxyquinoline-2-carbonyl)piperazine-1-carboxylate	tert-butyl 4-(6,8-difluoro-4-methoxyquinoline-2-carbonyl)piperazine-1-carboxylate;2415525-46-9;AKOS040708130;Row81453	407.165663	2.2689600000000008	positive	mcescaf	pluskal_nencka_mce_5001_E21_id
IEADIOAKKOSCEN-UHFFFAOYSA-N	IEADIOAKKOSCEN	O=C1CCCN1Cc1cn(C2CN(C(=O)C3(c4cccs4)CCCC3)C2)nn1	O=C1CCCN1Cc1cn(C2CN(C(=O)C3(c4cccs4)CCCC3)C2)nn1	2034544-62-0	2034544-62-0;1-((1-(1-(1-(thiophen-2-yl)cyclopentanecarbonyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one;1-[(1-{1-[1-(thiophen-2-yl)cyclopentanecarbonyl]azetidin-3-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one;AKOS025323689;F6514-4378;1-[[1-[1-(1-thiophen-2-ylcyclopentanecarbonyl)azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one;Row76994	399.172896	2.2478800000000003	positive	mcescaf	pluskal_nencka_mce_5001_E21_id
GKGNFTFFWLJCEC-UHFFFAOYSA-N	GKGNFTFFWLJCEC	CN(Cc1ccccc1)Cn1c(=S)sc2ccccc21	CN(Cc1ccccc1)Cn1c(=S)sc2ccccc21	3-[[benzyl(methyl)amino]methyl]-1,3-benzothiazole-2-thione	3-[[benzyl(methyl)amino]methyl]-1,3-benzothiazole-2-thione;3-{[benzyl(methyl)amino]methyl}-1,3-benzothiazole-2(3H)-thione;Row116839	300.075491	4.038660000000003	missing	mcescaf	pluskal_nencka_mce_5001_E21_id
AIDXUEPFBXBUCP-UHFFFAOYSA-N	AIDXUEPFBXBUCP	CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1	CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1	2034367-25-2	2034367-25-2;1-(6-(1H-1,2,4-triazol-1-yl)pyrimidin-4-yl)-N-ethyl-N-phenylazetidine-3-carboxamide;N-ethyl-N-phenyl-1-[6-(1H-1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide;AKOS026701712;F6495-5093;N-ethyl-N-phenyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide;Row70790	349.165108	0.5953700000000006	positive	mcescaf	pluskal_nencka_mce_5001_E21_id
AAEAWLCVAIUTBJ-UHFFFAOYSA-N	AAEAWLCVAIUTBJ	CCc1c(C)c(C#N)c(SCCOc2ccccc2)nc1C	CCc1c(C)c(C#N)c(SCCOc2ccccc2)nc1C	5-ethyl-4,6-dimethyl-2-[(2-phenoxyethyl)sulfanyl]nicotinonitrile	5-ethyl-4,6-dimethyl-2-[(2-phenoxyethyl)sulfanyl]nicotinonitrile;5-ethyl-4,6-dimethyl-2-(2-phenoxyethylsulfanyl)pyridine-3-carbonitrile;AM-807/41128618;Row164386	312.129634	3.5143600000000026	positive	mcescaf	pluskal_nencka_mce_5001_E21_id
CYWQGEPBCFEUGU-UHFFFAOYSA-N	CYWQGEPBCFEUGU	CC1CCCCC1NC(=O)C1CN(c2ncnc(-n3ccnc3)c2)C1	CC1CCCCC1NC(=O)C1CN(c2ncnc(-n3ccnc3)c2)C1	2034582-47-1	2034582-47-1;1-(6-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(2-methylcyclohexyl)azetidine-3-carboxamide;1-[6-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(2-methylcyclohexyl)azetidine-3-carboxamide;AKOS032458502;F6495-4244;1-(6-imidazol-1-ylpyrimidin-4-yl)-N-(2-methylcyclohexyl)azetidine-3-carboxamide;Row58997	340.201159	1.222779999999999	both	mcescaf	pluskal_nencka_mce_5001_E22_id
WNGKKNSUHAHMOK-UHFFFAOYSA-N	WNGKKNSUHAHMOK	OC(COc1cc2c(cc1)oc1c2CCCC1)CN1CCN(c2ccccc2)CC1	OC(COc1cc2c(cc1)oc1c2CCCC1)CN1CCN(c2ccccc2)CC1	1-(4-phenyl-1-piperazinyl)-3-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)-2-propanol	1-(4-phenyl-1-piperazinyl)-3-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)-2-propanol;CDS1_002614;ChemDiv1_018870;Oprea1_052925;Oprea1_344406;DivK1c_003654;HMS640J16;AKOS000548857;CCG-103265;1-(4-phenylpiperazin-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol;EU-0066917;AH-262/34870022;1-(4-PHENYLPIPERAZINO)-3-(6,7,8,9-TETRAHYDRODIBENZO[B,D]FURAN-2-YLOXY)-2-PROPANOL;Row134932	406.225643	2.4926400000000006	positive	mcescaf	pluskal_nencka_mce_5001_E22_id
VUPWNXNXFLOHEE-UHFFFAOYSA-N	VUPWNXNXFLOHEE	CCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1	CCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1	2034287-08-4	2034287-08-4;N-ethyl-4-((4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)piperidine-1-carboxamide;N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide;N-ethyl-4-{[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}piperidine-1-carboxamide;AKOS025321598;F6497-2469;Row63730	347.175753	2.33887	positive	mcescaf	pluskal_nencka_mce_5001_E22_id
NDYHTTLWCIHGSG-AWQFTUOYSA-N	NDYHTTLWCIHGSG	COCc1c(C#N)c(OCC(=O)NN=Cc2ccncc2)nc(C)c1	COCc1c(C#N)c(OCC(=O)N/N=C/c2ccncc2)nc(C)c1	STK746907	STK746907;AKOS001598310;2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]oxy-N-[(E)-pyridin-4-ylmethylideneamino]acetamide;2-{[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy}-N'-(4-pyridinylmethylene)acetohydrazide;2-{[3-CYANO-4-(METHOXYMETHYL)-6-METHYLPYRIDIN-2-YL]OXY}-N'-[(E)-(PYRIDIN-4-YL)METHYLIDENE]ACETOHYDRAZIDE;2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]oxy}-N'-[(E)-pyridin-4-ylmethylidene]acetohydrazide;Row114666	339.133139	0.6509499999999995	positive	mcescaf	pluskal_nencka_mce_5001_E22_id
MVAQXXXPLNKECG-UHFFFAOYSA-N	MVAQXXXPLNKECG	COc1cccc(C(=O)NCCn2ccnc2-c2nccnc2)c1	COc1cccc(C(=O)NCCn2ccnc2-c2nccnc2)c1	2034450-31-0	2034450-31-0;3-methoxy-N-(2-(2-(pyrazin-2-yl)-1H-imidazol-1-yl)ethyl)benzamide;3-methoxy-N-{2-[2-(pyrazin-2-yl)-1H-imidazol-1-yl]ethyl}benzamide;AKOS032458591;F6502-1021;3-methoxy-N-[2-(2-pyrazin-2-ylimidazol-1-yl)ethyl]benzamide;Row71832	323.138225	0.8815599999999992	both	mcescaf	pluskal_nencka_mce_5001_E22_id
BSNHTUALXBUYIR-UHFFFAOYSA-N	BSNHTUALXBUYIR	COc1c(OC)cc(CCNC(=S)Nc2c(Cl)cncc2Cl)cc1	COc1c(OC)cc(CCNC(=S)Nc2c(Cl)cncc2Cl)cc1	N-(3,5-dichloro-4-pyridinyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]thiourea	N-(3,5-dichloro-4-pyridinyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]thiourea;1-(3,5-dichloropyridin-4-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea;AQ-405/42300415;Row231463	385.041853	2.574560000000001	both	mcescaf	pluskal_nencka_mce_5001_E22_id
KTFLBEFPDWAFFS-UHFFFAOYSA-N	KTFLBEFPDWAFFS	CSc1nnc(CSc2ncccn2)n1CCc1ccccc1	CSc1nnc(CSc2ncccn2)n1CCc1ccccc1	868221-14-1	868221-14-1;2-(((5-(methylthio)-4-phenethyl-4H-1,2,4-triazol-3-yl)methyl)thio)pyrimidine;2-({[5-(methylsulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}sulfanyl)pyrimidine;IFLab1_006486;HMS1430K20;AKOS024609990;SR-01000015567;SR-01000015567-1;F1806-0014;2-[[5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine;Row79038	343.092538	2.9995600000000016	positive	mcescaf	pluskal_nencka_mce_5001_E22_id
ZELQTKFYBZKLNA-UHFFFAOYSA-N	ZELQTKFYBZKLNA	CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1	CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1	2-[(5-chlorothiophen-2-yl)carbonyl]-N-(1-phenylethyl)hydrazinecarbothioamide	2-[(5-chlorothiophen-2-yl)carbonyl]-N-(1-phenylethyl)hydrazinecarbothioamide;1-[(5-chlorothiophene-2-carbonyl)amino]-3-(1-phenylethyl)thiourea;STK449404;AKOS003294600;AKOS022148367;2-[(5-chloro-2-thienyl)carbonyl]-N-(1-phenylethyl)hydrazinecarbothioamide;Row161846	339.026682	3.162180000000001	negative	mcescaf	pluskal_nencka_mce_5001_E22_id
CUSDGKKDYLSTKB-UHFFFAOYSA-N	CUSDGKKDYLSTKB	COc1cccc2c(SCC(=O)N3CC(C)OC(C)C3)nccc12	COc1cccc2c(SCC(=O)N3CC(C)OC(C)C3)nccc12	1203009-52-2	1203009-52-2;1-(2,6-dimethylmorpholino)-2-((5-methoxyisoquinolin-1-yl)thio)ethanone;1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methoxyisoquinolin-1-yl)sulfanyl]ethan-1-one;F5656-0132;AKOS024516688;VU0649818-1;SR-01000924211;SR-01000924211-1;1-(2,6-dimethylmorpholin-4-yl)-2-(5-methoxyisoquinolin-1-yl)sulfanylethanone;Row71688	346.135114	1.97246	positive	mcescaf	pluskal_nencka_mce_5001_F3_id
YHAGCUCWJKQZPL-UHFFFAOYSA-N	YHAGCUCWJKQZPL	CC(C)CCNC(=O)CSc1nccn(-c2cc(F)c(F)cc2)c1=O	CC(C)CCNC(=O)CSc1nccn(-c2cc(F)c(F)cc2)c1=O	899759-77-4	899759-77-4;2-((4-(3,4-difluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-isopentylacetamide;2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide;2-{[4-(3,4-difluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl]sulfanyl}-N-(3-methylbutyl)acetamide;AKOS024670940;F2696-0926;Row69699	367.116604	3.366970000000002	positive	mcescaf	pluskal_nencka_mce_5001_F3_id
YYDUTROASVFJMN-CPNJWEJPSA-N	YYDUTROASVFJMN	C(=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccccn1	C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccn1	STL428021	STL428021;AKOS000410865;2,4-di(morpholin-4-yl)-6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-1,3,5-triazine;Row115007	370.186572	-0.8107399999999978	positive	mcescaf	pluskal_nencka_mce_5001_F3_id
GHVVDZKUXQFFSE-UHFFFAOYSA-N	GHVVDZKUXQFFSE	CN(C)CCCn1c2c(CCC2)c(SCC(=O)Nc2c(F)cc(F)cc2)nc1=O	CN(C)CCCn1c2c(CCC2)c(SCC(=O)Nc2c(F)cc(F)cc2)nc1=O	898460-07-6	898460-07-6;N-(2,4-difluorophenyl)-2-((1-(3-(dimethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide;N-(2,4-difluorophenyl)-2-({1-[3-(dimethylamino)propyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}sulfanyl)acetamide;AKOS024670048;N-(2,4-difluorophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide;F2685-0319;Row71246	422.158803	2.994550000000001	positive	mcescaf	pluskal_nencka_mce_5001_F3_id
OFXUJKCKCUIQSU-UHFFFAOYSA-N	OFXUJKCKCUIQSU	Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1	Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1	1207054-36-1	1207054-36-1;2-methyl-N-(2-(3-(thiophen-2-yl)ureido)phenyl)benzamide;2-methyl-N-(2-{[(thiophen-2-yl)carbamoyl]amino}phenyl)benzamide;AKOS024518338;SR-01000924699;SR-01000924699-1;F5777-0147;2-methyl-N-[2-(thiophen-2-ylcarbamoylamino)phenyl]benzamide;Row99122	351.104148	3.701570000000001	both	mcescaf	pluskal_nencka_mce_5001_F3_id
VLTBGRZMHIKUOV-UHFFFAOYSA-N	VLTBGRZMHIKUOV	O=C1NCCc2c1cccc2OCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1	O=C1NCCc2c1cccc2OCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1	886933-55-7	886933-55-7;5-(2-(5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethoxy)-3,4-dihydroisoquinolin-1(2H)-one;5-{2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethoxy}-1,2,3,4-tetrahydroisoquinolin-1-one;AKOS024669472;F2679-0163;5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one;Row98011	449.120941	3.2485500000000016	positive	mcescaf	pluskal_nencka_mce_5001_F3_id
GLADUJIDWIPXGX-UHFFFAOYSA-N	GLADUJIDWIPXGX	COc1cccc(-c2csc(NC(=O)c3cn(C)nc3OC)n2)c1	COc1cccc(-c2csc(NC(=O)c3cn(C)nc3OC)n2)c1	1208523-06-1	1208523-06-1;3-methoxy-N-(4-(3-methoxyphenyl)thiazol-2-yl)-1-methyl-1H-pyrazole-4-carboxamide;3-methoxy-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-1H-pyrazole-4-carboxamide;AKOS024518195;VU0520159-1;SR-01000924664;SR-01000924664-1;F5773-3185;3-methoxy-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide;Row77839	344.094311	1.07294	positive	mcescaf	pluskal_nencka_mce_5001_F3_id
IZMOMVHASBKFLY-UHFFFAOYSA-N	IZMOMVHASBKFLY	CC#CC1C2(C)C3(Br)C(CC)C1(C)S(=O)(=O)C23C	CC#CC1C2(C)C3(Br)C(CC)C1(C)S(=O)(=O)C23C	AI-942/15491026	AI-942/15491026;1-bromo-7-ethyl-2,4,6-trimethyl-5-(1-propynyl)-3-thiatricyclo[2.2.1.0~2,6~]heptane 3,3-dioxide;1-Bromo-7-ethyl-2,4,6-trimethyl-5-prop-1-ynyl-3lambda6-thiatricyclo[2.2.1.02,6]heptane 3,3-dioxide;Row139789	330.028913	2.765100000000001	missing	mcescaf	pluskal_nencka_mce_5001_F3_id
YLGVOSUDLSOGBS-UHFFFAOYSA-N	YLGVOSUDLSOGBS	COc1cc(OCC(=O)NCC(O)C2CCCCC2)ccc1	COc1cc(OCC(=O)NCC(O)C2CCCCC2)ccc1	1351650-62-8	1351650-62-8;N-(2-cyclohexyl-2-hydroxyethyl)-2-(3-methoxyphenoxy)acetamide;AKOS024524328;VU0525423-1;F5857-5017;Row68471	307.178358	1.206579999999999	positive	mcescaf	pluskal_nencka_mce_5001_F4_id
OYMCIEDIPSOCLI-UHFFFAOYSA-N	OYMCIEDIPSOCLI	CC(C)(C)OC(=O)CN1C(=O)C(Sc2nnc(-c3ccncc3)o2)CCc2ccccc21	CC(C)(C)OC(=O)CN1C(=O)C(Sc2nnc(-c3ccncc3)o2)CCc2ccccc21	tert-butyl 2-[2-oxo-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetate	tert-butyl 2-[2-oxo-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;tert-butyl (2-oxo-3-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate;Row188250	452.151826	2.990050000000001	positive	mcescaf	pluskal_nencka_mce_5001_F4_id
CZDSVIGRRMQFQB-UHFFFAOYSA-N	CZDSVIGRRMQFQB	CC(O)(CNC(=O)NCc1ccc(F)cc1)c1cc2c(cc1)OCO2	CC(O)(CNC(=O)NCc1ccc(F)cc1)c1cc2c(cc1)OCO2	1396885-28-1	1396885-28-1;1-(2-(benzo[d][1,3]dioxol-5-yl)-2-hydroxypropyl)-3-(4-fluorobenzyl)urea;3-[2-(2H-1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-[(4-fluorophenyl)methyl]urea;AKOS024524011;VU0525166-1;F5857-3385;1-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea;Row82809	346.132885	1.22706	both	mcescaf	pluskal_nencka_mce_5001_F4_id
BHQQTLXVQAIFIB-UHFFFAOYSA-N	BHQQTLXVQAIFIB	CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1	CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1	[(2-cyclopropyl-1,3-thiazol-4-yl)methyl][(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine	[(2-cyclopropyl-1,3-thiazol-4-yl)methyl][(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine;2640819-57-2;AKOS040861349;Row96212	316.124549	2.3347500000000005	positive	mcescaf	pluskal_nencka_mce_5001_F4_id
GQENHTMTYNTQPQ-UHFFFAOYSA-N	GQENHTMTYNTQPQ	O=C(NCC(O)c1cccs1)c1ccccc1Oc1ccccc1	O=C(NCC(O)c1cccs1)c1ccccc1Oc1ccccc1	1351617-86-1	1351617-86-1;N-(2-hydroxy-2-(thiophen-2-yl)ethyl)-2-phenoxybenzamide;N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2-phenoxybenzamide;AKOS024524909;VU0525871-1;F5857-8056;N-(2-hydroxy-2-thiophen-2-ylethyl)-2-phenoxybenzamide;Row94932	339.092914	2.9695600000000013	positive	mcescaf	pluskal_nencka_mce_5001_F4_id
WISDMRXWOXXBCM-UHFFFAOYSA-N	WISDMRXWOXXBCM	CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1	CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1	1000949-40-5	1000949-40-5;N-(3,5-dichlorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide;N-(3,5-DICHLOROPHENYL)-1-METHANESULFONYLPIPERIDINE-3-CARBOXAMIDE;STL289283;AKOS005230179;VU0637063-1;F5140-0388;N-(3,5-dichlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide;Row74440	350.025869	2.2228900000000005	negative	mcescaf	pluskal_nencka_mce_5001_F4_id
WOKFMYIIHVFBHH-UHFFFAOYSA-N	WOKFMYIIHVFBHH	CCOc1c(F)cc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1	CCOc1c(F)cc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1	1286704-01-5	1286704-01-5;4-ethoxy-3-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzene-1-sulfonamide;4-ethoxy-3-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide;AKOS024524272;VU0525376-1;F5857-4403;Row94274	381.141007	2.2613700000000003	negative	mcescaf	pluskal_nencka_mce_5001_F4_id
JVPGSZQGRNQUHC-UHFFFAOYSA-N	JVPGSZQGRNQUHC	CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)NC2CCCCC2)cc1	CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)NC2CCCCC2)cc1	1171959-81-1	1171959-81-1;N-(2-(3-cyclohexylureido)ethyl)-4-pivalamidobenzamide;N-{2-[(cyclohexylcarbamoyl)amino]ethyl}-4-(2,2-dimethylpropanamido)benzamide;AKOS024501188;VU0637873-1;F5226-2232;N-[2-(cyclohexylcarbamoylamino)ethyl]-4-(2,2-dimethylpropanoylamino)benzamide;Row79819	388.247441	2.5975800000000007	both	mcescaf	pluskal_nencka_mce_5001_F4_id
ZXIQEBYNGSGJNK-UHFFFAOYSA-N	ZXIQEBYNGSGJNK	N#Cc1ccc(Oc2ccc(OC(=O)c3cccs3)cc2)cc1	N#Cc1ccc(Oc2ccc(OC(=O)c3cccs3)cc2)cc1	4-(4-cyanophenoxy)phenyl thiophene-2-carboxylate	4-(4-cyanophenoxy)phenyl thiophene-2-carboxylate;[4-(4-cyanophenoxy)phenyl] thiophene-2-carboxylate;STK388306;AKOS005431937;AK-918/13010018;Row145086	321.045964	3.1346300000000014	missing	mcescaf	pluskal_nencka_mce_5001_F5_id
RKSFCTQWIPYSLR-UHFFFAOYSA-N	RKSFCTQWIPYSLR	CN1CCC(COc2cnc(-c3cccc(CO)c3)nc2)CC1	CN1CCC(COc2cnc(-c3cccc(CO)c3)nc2)CC1	1100598-48-8	1100598-48-8;(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)phenyl)methanol;3-[5-[(1-Methyl-4-piperidinyl)methoxy]-2-pyrimidinyl]-benzenemethanol;Benzenemethanol, 3-[5-[(1-methyl-4-piperidinyl)methoxy]-2-pyrimidinyl]-;[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methanol;MFCD22573274;(3-{5-[(1-METHYLPIPERIDIN-4-YL)METHOXY]PYRIMIDIN-2-YL}PHENYL)METHANOL;benzenemethanol,3-(5-((1-methyl-4-piperidinyl)methoxy)-2-pyrimidinyl)-;Benzenemethanol,3-[5-[(1-methyl-4-piperidinyl)methoxy]-2-pyrimidinyl]-;SCHEMBL1296276;RKSFCTQWIPYSLR-UHFFFAOYSA-N;CS-B0595;AKOS025291019;PB47256;AS-34143;SY097553;FT-0755460;A894940;[3-[5-[(1-Methyl-4-piperidyl)methoxy]-2-pyrimidinyl]phenyl]methanol;{3-[5-(1-methylpiperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl}methanol;3-[5-[(1-Methyl-4-piperidinyl)methoxy]-2-pyrimidinyl]benzenemethanol	313.179027	1.4593600000000002	positive	mcescaf	pluskal_nencka_mce_5001_F5_id
WCSSUTKCUJMPJZ-UHFFFAOYSA-N	WCSSUTKCUJMPJZ	COc1ccccc1NC(=O)CSc1nc2c(nn1)C1CCC2(C)C1(C)C	COc1ccccc1NC(=O)CSc1nc2c(nn1)C1CCC2(C)C1(C)C	N-(2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.0~2,7~]undeca-2,4,6-trien-5-yl)sulfanyl]acetamide	N-(2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.0~2,7~]undeca-2,4,6-trien-5-yl)sulfanyl]acetamide;AKOS000674161;AKOS024305452;AM-760/37392003;N-(2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide;Row163683	384.161997	2.7254500000000004	positive	mcescaf	pluskal_nencka_mce_5001_F5_id
CMCOEZJZJZCHTH-UHFFFAOYSA-N	CMCOEZJZJZCHTH	NC(=O)c1c(N)snc1OCc1c(F)cc(Br)cc1F	NC(=O)c1c(N)snc1OCc1c(F)cc(Br)cc1F	5-Amino-3-((4-bromo-2,6-difluorobenzyl)oxy)isothiazole-4-carboxamide	5-Amino-3-((4-bromo-2,6-difluorobenzyl)oxy)isothiazole-4-carboxamide;2436737-00-5;CS-0100158;E81196	362.948866	1.4914599999999998	positive	mcescaf	pluskal_nencka_mce_5001_F5_id
UJJQERKURQDADD-UHFFFAOYSA-N	UJJQERKURQDADD	O=C(c1cocc1)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1	O=C(c1cocc1)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1	3-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-5-YL]-1-(FURAN-3-CARBONYL)PIPERIDINE	3-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-5-YL]-1-(FURAN-3-CARBONYL)PIPERIDINE;AKOS021977121	339.138305	3.339160000000001	both	mcescaf	pluskal_nencka_mce_5001_F5_id
GVZYWUNKCHERKT-UHFFFAOYSA-N	GVZYWUNKCHERKT	O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2	O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2	1448062-72-3	1448062-72-3;2-(4-fluorophenyl)-1-((1R,5S)-3-(phenylsulfonyl)-8-azabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(BENZENESULFONYL)-8-AZABICYCLO[3.2.1]OCTAN-8-YL]-2-(4-FLUOROPHENYL)ETHANONE;1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethan-1-one;F6441-4829;AKOS024563945;Row81167	387.130443	3.201380000000002	positive	mcescaf	pluskal_nencka_mce_5001_F5_id
YUCODPXUFSAWCS-UHFFFAOYSA-N	YUCODPXUFSAWCS	CCCOc1ncc(CN2CCC(NC(=O)C3CCC3)C2)cc1	CCCOc1ncc(CN2CCC(NC(=O)C3CCC3)C2)cc1	N-{1-[(6-PROPOXYPYRIDIN-3-YL)METHYL]PYRROLIDIN-3-YL}CYCLOBUTANECARBOXAMIDE	N-{1-[(6-PROPOXYPYRIDIN-3-YL)METHYL]PYRROLIDIN-3-YL}CYCLOBUTANECARBOXAMIDE;AKOS024449147	317.210327	1.8438799999999995	positive	mcescaf	pluskal_nencka_mce_5001_F5_id
SCPXTBKFSIYYEI-UHFFFAOYSA-N	SCPXTBKFSIYYEI	CSC1CC2CCC(C1)N2C(=O)c1cc(Br)cnc1	CSC1CC2CCC(C1)N2C(=O)c1cc(Br)cnc1	1705830-84-7	1705830-84-7;(5-bromopyridin-3-yl)((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)methanone;8-(5-bromopyridine-3-carbonyl)-3-(methylsulfanyl)-8-azabicyclo[3.2.1]octane;(5-bromopyridin-3-yl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone;AKOS025089417;F6441-5566;Row58900	340.024496	3.287990000000001	missing	mcescaf	pluskal_nencka_mce_5001_F5_id
KGQQLFPPWQZWMV-UHFFFAOYSA-N	KGQQLFPPWQZWMV	CCOc1c(CN(C)C(=O)c2ccc(Br)o2)cccn1	CCOc1c(CN(C)C(=O)c2ccc(Br)o2)cccn1	5-BROMO-N-[(2-ETHOXYPYRIDIN-3-YL)METHYL]-N-METHYLFURAN-2-CARBOXAMIDE	5-BROMO-N-[(2-ETHOXYPYRIDIN-3-YL)METHYL]-N-METHYLFURAN-2-CARBOXAMIDE;AKOS025226533	338.026604	2.5361700000000003	missing	mcescaf	pluskal_nencka_mce_5001_F6_id
MYVZDMKFFPFTMD-UHFFFAOYSA-N	MYVZDMKFFPFTMD	Cc1cc(CS(=O)(=O)NCc2nn(C)c3c2CCCC3)ccc1	Cc1cc(CS(=O)(=O)NCc2nn(C)c3c2CCCC3)ccc1	1448135-00-9	1448135-00-9;N-((1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl)-1-(m-tolyl)methanesulfonamide;N-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]-1-(3-methylphenyl)methanesulfonamide;CHEMBL3440364;AKOS024563134;F6440-2539;1-(3-methylphenyl)-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]methanesulfonamide;Row71047	333.151098	1.95337	positive	mcescaf	pluskal_nencka_mce_5001_F6_id
YEXTZQIZMWXPQR-UHFFFAOYSA-N	YEXTZQIZMWXPQR	CCOCCCNC(=O)C1CCN(c2nnc3c(Cl)cccn23)CC1	CCOCCCNC(=O)C1CCN(c2nnc3c(Cl)cccn23)CC1	1-{8-CHLORO-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}-N-(3-ETHOXYPROPYL)PIPERIDINE-4-CARBOXAMIDE	1-{8-CHLORO-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}-N-(3-ETHOXYPROPYL)PIPERIDINE-4-CARBOXAMIDE;AKOS021795787	365.161853	1.54708	both	mcescaf	pluskal_nencka_mce_5001_F6_id
IEPUJRKRSONOFS-UHFFFAOYSA-N	IEPUJRKRSONOFS	CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1	CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1	AP-355/43470357	AP-355/43470357;N-methyl-N-(4-{6-[2-(methylamino)-1,3-thiazol-4-yl]-2-pyridinyl}-1,3-thiazol-2-yl)amine;Row218141	303.061237	1.89074	positive	mcescaf	pluskal_nencka_mce_5001_F6_id
HVVQVHXSQCAIMQ-UHFFFAOYSA-N	HVVQVHXSQCAIMQ	CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2)scc3)cc1	CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2)scc3)cc1	892854-15-8	892854-15-8;N-(1-benzothiophen-5-yl)-4-{methyl[(oxolan-2-yl)methyl]sulfamoyl}benzamide;N-(benzo[b]thiophen-5-yl)-4-(N-methyl-N-((tetrahydrofuran-2-yl)methyl)sulfamoyl)benzamide;AKOS024611711;F1821-0367;N-(1-benzothiophen-5-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;Row92329	430.102099	2.9813500000000017	both	mcescaf	pluskal_nencka_mce_5001_F6_id
REFRBKOFZSDCHI-UHFFFAOYSA-N	REFRBKOFZSDCHI	COc1c(NC(=O)c2nn3ccnc3cc2)cc(C(F)(F)F)cc1	COc1c(NC(=O)c2nn3ccnc3cc2)cc(C(F)(F)F)cc1	N-[2-methoxy-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-6-carboxamide	N-[2-methoxy-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-6-carboxamide;2415603-70-0;AKOS040725761;Row100514	336.08341	1.84235	positive	mcescaf	pluskal_nencka_mce_5001_F6_id
QLIGHIWRMFDCBJ-UHFFFAOYSA-N	QLIGHIWRMFDCBJ	CCC1SC(CC)C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O	CCC1SC(CC)C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O	868215-66-1	868215-66-1;2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-(2,3-dimethylphenyl)acetamide;2-(2,6-diethyl-3,5-dioxothiomorpholino)-N-(2,3-dimethylphenyl)acetamide;AKOS024609485;SR-01000909101;SR-01000909101-1;F1800-0121;Row81567	348.150764	2.4111100000000008	both	mcescaf	pluskal_nencka_mce_5001_F6_id
IWCARVGPPACWMC-UHFFFAOYSA-N	IWCARVGPPACWMC	O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1nccc(C(F)(F)F)n1	O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1nccc(C(F)(F)F)n1	AKOS040725694	AKOS040725694;Row72061	333.083745	2.2677500000000004	both	mcescaf	pluskal_nencka_mce_5001_F6_id
GYRIZDKHZLECIY-UHFFFAOYSA-N	GYRIZDKHZLECIY	Cc1cc(CNC(=O)C(C)Oc2cc(Cl)ccc2)ncn1	Cc1cc(CNC(=O)C(C)Oc2cc(Cl)ccc2)ncn1	2-(3-chlorophenoxy)-N-[(6-methylpyrimidin-4-yl)methyl]propanamide	2-(3-chlorophenoxy)-N-[(6-methylpyrimidin-4-yl)methyl]propanamide;2194845-23-1;2-(3-chlorophenoxy)-N-((6-methylpyrimidin-4-yl)methyl)propanamide;AKOS032717882;F6496-0907;Row62198	305.093104	1.95029	negative	mcescaf	pluskal_nencka_mce_5001_F7_id
IQSFGCZSDVSGHZ-UHFFFAOYSA-N	IQSFGCZSDVSGHZ	CCc1cnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)nc1	CCc1cnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)nc1	N-{[1-(5-ethylpyrimidin-2-yl)azetidin-3-yl]methyl}-N-methylcyclopropanesulfonamide	N-{[1-(5-ethylpyrimidin-2-yl)azetidin-3-yl]methyl}-N-methylcyclopropanesulfonamide;2549036-75-9;AKOS040729948;F6788-8084;Row60623	310.146347	0.4638800000000003	positive	mcescaf	pluskal_nencka_mce_5001_F7_id
LFKHPMDJIUOQRQ-UHFFFAOYSA-N	LFKHPMDJIUOQRQ	CC(=O)NCC(=O)N1CCCC(Cc2nc(C3CC3)no2)C1	CC(=O)NCC(=O)N1CCCC(Cc2nc(C3CC3)no2)C1	1706102-10-4	1706102-10-4;N-(2-(3-((3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl)piperidin-1-yl)-2-oxoethyl)acetamide;N-(2-{3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)acetamide;N-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]acetamide;AKOS025115156;F6497-0646;Row75498	306.169191	0.7547799999999996	missing	mcescaf	pluskal_nencka_mce_5001_F7_id
XSOUXANRIFPDEN-UHFFFAOYSA-N	XSOUXANRIFPDEN	CCc1c2nc(N3CCC(N(C)S(=O)(=O)C4CC4)C3)sc2ccc1	CCc1c2nc(N3CCC(N(C)S(=O)(=O)C4CC4)C3)sc2ccc1	N-[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methylcyclopropanesulfonamide	N-[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methylcyclopropanesulfonamide;2548986-70-3;AKOS040730085;F6788-9417;Row67497	365.123169	1.99766	positive	mcescaf	pluskal_nencka_mce_5001_F7_id
NXORRYJZFXOGDU-UHFFFAOYSA-N	NXORRYJZFXOGDU	Cc1nn(-c2cc(N3CC(C(=O)NCCc4ccc(F)cc4)C3)ncn2)c(C)c1	Cc1nn(-c2cc(N3CC(C(=O)NCCc4ccc(F)cc4)C3)ncn2)c(C)c1	2034232-87-4	2034232-87-4;1-(6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-yl)-N-(4-fluorophenethyl)azetidine-3-carboxamide;1-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide;1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide;AKOS026691727;F6495-5879;Row72765	394.191738	1.4785899999999992	both	mcescaf	pluskal_nencka_mce_5001_F7_id
HNRZCTRCQZABEN-UHFFFAOYSA-N	HNRZCTRCQZABEN	COC(=O)c1cccc(C(=O)NC2CCN(C(=O)c3n[nH]c(-c4cccs4)c3)CC2)c1	COC(=O)c1cccc(C(=O)NC2CCN(C(=O)c3n[nH]c(-c4cccs4)c3)CC2)c1	METHYL 3-({1-[3-(THIOPHEN-2-YL)-1H-PYRAZOLE-5-CARBONYL]PIPERIDIN-4-YL}CARBAMOYL)BENZOATE	METHYL 3-({1-[3-(THIOPHEN-2-YL)-1H-PYRAZOLE-5-CARBONYL]PIPERIDIN-4-YL}CARBAMOYL)BENZOATE;AKOS021824842	438.136176	2.4152500000000003	both	mcescaf	pluskal_nencka_mce_5001_F7_id
BVCFUGXEKNWMMI-UHFFFAOYSA-N	BVCFUGXEKNWMMI	COc1ncc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1	COc1ncc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1	3-{4-[(6-METHOXYPYRIDIN-3-YL)METHYL]PIPERAZINE-1-CARBONYL}-1H-INDOLE	3-{4-[(6-METHOXYPYRIDIN-3-YL)METHYL]PIPERAZINE-1-CARBONYL}-1H-INDOLE;AKOS024449044	350.174276	1.5292499999999996	both	mcescaf	pluskal_nencka_mce_5001_F7_id
RESIHUPWICXWOF-CAOOACKPSA-N	RESIHUPWICXWOF	CC(=Nc1c(C#N)c2c(CCC2)s1)c1ccc(Cl)s1	C/C(=N\c1c(C#N)c2c(CCC2)s1)c1ccc(Cl)s1	2-{[1-(5-chloro-2-thienyl)ethylidene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile	2-{[1-(5-chloro-2-thienyl)ethylidene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile;2-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile;312275-14-2;STK864695;AKOS001701198;AG-205/37136049;2-[(E)-[1-(5-CHLOROTHIOPHEN-2-YL)ETHYLIDENE]AMINO]-4H,5H,6H-CYCLOPENTA[B]THIOPHENE-3-CARBONITRILE;2-{[(1E)-1-(5-chlorothiophen-2-yl)ethylidene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile;Row118349	306.005218	4.364630000000002	missing	mcescaf	pluskal_nencka_mce_5001_F7_id
DFIFKJGHEUERIK-UHFFFAOYSA-N	DFIFKJGHEUERIK	CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1	CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1	8-butan-2-ylsulfanyl-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione	8-butan-2-ylsulfanyl-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione;328069-92-7;Oprea1_448605;Oprea1_493725;STL047564;AKOS000578678;AKOS005700830;AKOS024304383;8-(sec-butylsulfanyl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione;AG-690/36880023;8-(butan-2-ylsulfanyl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-6-hydroxy-3-methyl-3,7-dihydro-2H-purin-2-one;Row130864	432.183126	3.062430000000001	positive	mcescaf	pluskal_nencka_mce_5001_F8_id
YTFWXVCJKWERHG-UHFFFAOYSA-N	YTFWXVCJKWERHG	O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1	O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1	6-{[3-(trifluoromethyl)phenyl]sulfonyl}-3-pyridinol	6-{[3-(trifluoromethyl)phenyl]sulfonyl}-3-pyridinol;6-[3-(trifluoromethyl)phenyl]sulfonylpyridin-3-ol;AJ-333/25006170;MLS001180347;HMS2797K18;SMR000476530;Row142221	303.017699	1.90566	negative	mcescaf	pluskal_nencka_mce_5001_F8_id
VSRSEEBAEOQGAW-UHFFFAOYSA-N	VSRSEEBAEOQGAW	CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12	CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12	AM-944/40948053	AM-944/40948053;4-cinnolinyl(1-isopropyl-4,4-dimethyl-4,5-dihydro-1H-imidazol-2-yl)acetonitrile;Row165541	307.179696	2.6549500000000013	both	mcescaf	pluskal_nencka_mce_5001_F8_id
IPOZHOHDNLNBNF-UHFFFAOYSA-N	IPOZHOHDNLNBNF	CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1	CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1	AN-584/43485235	AN-584/43485235;ethyl 4-[2-hydroxy-3-(1-piperidinyl)propoxy]-3-methyl-1-benzofuran-2-carboxylate;Row182866	361.188923	2.14327	positive	mcescaf	pluskal_nencka_mce_5001_F8_id
KKXVZAPFGRMTNI-UHFFFAOYSA-N	KKXVZAPFGRMTNI	CN1CCC(N2CCC(NS(=O)(=O)C3CC3)CC2)C1=O	CN1CCC(N2CCC(NS(=O)(=O)C3CC3)CC2)C1=O	N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]cyclopropanesulfonamide	N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]cyclopropanesulfonamide;2548980-33-0;AKOS040723567;F6752-2175;Row95051	301.146013	-0.2366999999999992	positive	mcescaf	pluskal_nencka_mce_5001_F8_id
LYRUNHNPCAIEDW-UHFFFAOYSA-N	LYRUNHNPCAIEDW	CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F	CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F	CHEMBL1761242	CHEMBL1761242;AT-417/43485009;1-ethyl-6,8-difluoro-4-oxo-7-(propylamino)-1,4-dihydro-3-quinolinecarboxylic acid;Row239208	310.112899	2.855850000000001	both	mcescaf	pluskal_nencka_mce_5001_F8_id
AQKLOKNRWDBEOE-UHFFFAOYSA-N	AQKLOKNRWDBEOE	Cc1cc(Cl)c(NC(=O)C2CCCN(c3nnc(-n4cncn4)cc3)C2)cc1	Cc1cc(Cl)c(NC(=O)C2CCCN(c3nnc(-n4cncn4)cc3)C2)cc1	1788560-22-4	1788560-22-4;1-(6-(1H-1,2,4-triazol-1-yl)pyridazin-3-yl)-N-(2-chloro-4-methylphenyl)piperidine-3-carboxamide;N-(2-chloro-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide;N-(2-chloro-4-methylphenyl)-1-[6-(1H-1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide;AKOS024569180;F6456-1900;Row73822	397.141786	1.86828	both	mcescaf	pluskal_nencka_mce_5001_F8_id
GNDGMXPDFVMWBA-UHFFFAOYSA-N	GNDGMXPDFVMWBA	Cc1cc(C)nc(SCC(=O)Nc2c(C#N)c(C)c(C)o2)n1	Cc1cc(C)nc(SCC(=O)Nc2c(C#N)c(C)c(C)o2)n1	N-(3-cyano-4,5-dimethyl-2-furyl)-2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetamide	N-(3-cyano-4,5-dimethyl-2-furyl)-2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetamide;STK278602;AKOS003402950;AP-853/43405438;N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide;N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide;Row222407	316.099397	2.14359	both	mcescaf	pluskal_nencka_mce_5001_F8_id
YPBGUVKAKBEYLY-UHFFFAOYSA-N	YPBGUVKAKBEYLY	COC(CNS(=O)(=O)c1ccc(Cl)s1)c1ccco1	COC(CNS(=O)(=O)c1ccc(Cl)s1)c1ccco1	1788559-60-3	1788559-60-3;5-chloro-N-[2-(furan-2-yl)-2-methoxyethyl]thiophene-2-sulfonamide;5-chloro-N-(2-(furan-2-yl)-2-methoxyethyl)thiophene-2-sulfonamide;AKOS024568487;F6451-3421;Row81029	320.989628	2.497780000000001	negative	mcescaf	pluskal_nencka_mce_5001_F9_id
KMRHXTZVGPGZCX-UHFFFAOYSA-N	KMRHXTZVGPGZCX	Cc1ccc(-c2nn(Cc3noc(C(=O)NCCN4CCC(C)CC4)n3)c(=O)cc2)cc1	Cc1ccc(-c2nn(Cc3noc(C(=O)NCCN4CCC(C)CC4)n3)c(=O)cc2)cc1	3-{[3-(4-METHYLPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]METHYL}-N-[2-(4-METHYLPIPERIDIN-1-YL)ETHYL]-1,2,4-OXADIAZOLE-5-CARBOXAMIDE	3-{[3-(4-METHYLPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]METHYL}-N-[2-(4-METHYLPIPERIDIN-1-YL)ETHYL]-1,2,4-OXADIAZOLE-5-CARBOXAMIDE;AKOS005046222	436.222289	2.46746	positive	mcescaf	pluskal_nencka_mce_5001_F9_id
BYYAYTKQMNKRPR-UHFFFAOYSA-N	BYYAYTKQMNKRPR	CSc1c(C(=O)NCC2CCN(c3cc(C)ncc3)CC2)cccn1	CSc1c(C(=O)NCC2CCN(c3cc(C)ncc3)CC2)cccn1	2415456-16-3	2415456-16-3;N-{[1-(2-methylpyridin-4-yl)piperidin-4-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide;AKOS040697833;N-[[1-(2-Methylpyridin-4-yl)piperidin-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide;Row61930	356.167082	2.5552800000000007	both	mcescaf	pluskal_nencka_mce_5001_F9_id
ZXZQIOUBMKFKTA-UHFFFAOYSA-N	ZXZQIOUBMKFKTA	Cc1ccc(C(=O)NC(=O)OCCN2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)cc1	Cc1ccc(C(=O)NC(=O)OCCN2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)cc1	STK682943	STK682943;AKOS001729554;2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethyl [(4-methylphenyl)carbonyl]carbamate;2-{4-[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]PIPERAZIN-1-YL}ETHYL N-(4-METHYLBENZOYL)CARBAMATE	470.133253	3.206080000000002	both	mcescaf	pluskal_nencka_mce_5001_F9_id
LVFGGXGYTIDQEY-UHFFFAOYSA-N	LVFGGXGYTIDQEY	O=C(NC1(c2cccs2)CCCC1)c1cc(Br)cnc1	O=C(NC1(c2cccs2)CCCC1)c1cc(Br)cnc1	5-bromo-N-(1-(thiophen-2-yl)cyclopentyl)nicotinamide	5-bromo-N-(1-(thiophen-2-yl)cyclopentyl)nicotinamide;2034528-16-8;5-bromo-N-(1-thiophen-2-ylcyclopentyl)pyridine-3-carboxamide;5-bromo-N-[1-(thiophen-2-yl)cyclopentyl]pyridine-3-carboxamide;AKOS026687231;F6204-2741;Row88032	350.008846	3.9954800000000033	both	mcescaf	pluskal_nencka_mce_5001_F9_id
HQLHAQQVVQQMFJ-UHFFFAOYSA-N	HQLHAQQVVQQMFJ	Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1	Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1	1-(2-chlorophenyl)-6-methyl-5-[4-(4-methyl-1-piperidinyl)phenyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one	1-(2-chlorophenyl)-6-methyl-5-[4-(4-methyl-1-piperidinyl)phenyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one;MLS000520242;CHEMBL1329073;HMS2382I16;MFCD09758228;AKOS001809962;SMR000130655;EU-0026052;AP-064/43237348;1-(2-chlorophenyl)-6-methyl-5-[4-(4-methylpiperidin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-one;Row209877	433.166938	4.425650000000004	positive	mcescaf	pluskal_nencka_mce_5001_F9_id
PRKUNZLONJIUJU-UHFFFAOYSA-N	PRKUNZLONJIUJU	Cc1cc2c(ccc(CNC(=O)c3c4OCCCn4nc3)c2)[nH]1	Cc1cc2c(ccc(CNC(=O)c3c4OCCCn4nc3)c2)[nH]1	1428364-77-5	1428364-77-5;N-((2-methyl-1H-indol-5-yl)methyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide;N-[(2-methyl-1H-indol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide;CHEMBL3439857;AKOS024539311;VU0537194-1;F6212-0397;Row73880	310.142976	1.3303599999999998	both	mcescaf	pluskal_nencka_mce_5001_F9_id
KDTZXTLDEXXKBJ-UHFFFAOYSA-N	KDTZXTLDEXXKBJ	Cc1ccccc1CC(=O)Nc1nc(C)c(I)cc1	Cc1ccccc1CC(=O)Nc1nc(C)c(I)cc1	N-(5-iodo-6-methylpyridin-2-yl)-2-(2-methylphenyl)acetamide	N-(5-iodo-6-methylpyridin-2-yl)-2-(2-methylphenyl)acetamide;STL119823;AKOS000482634;AP-970/43483494;N-(5-iodo-6-methyl-2-pyridinyl)-2-(2-methylphenyl)acetamide;Row228782	366.022911	2.9395000000000007	positive	mcescaf	pluskal_nencka_mce_5001_F9_id
HXTYONDTJBEKNC-UHFFFAOYSA-N	HXTYONDTJBEKNC	Cc1ccc(-c2csc3c2c(=O)n(-n2cccc2)c(C)n3)o1	Cc1ccc(-c2csc3c2c(=O)n(-n2cccc2)c(C)n3)o1	2-methyl-5-(5-methyl-2-furanyl)-3-(1-pyrrolyl)-4-thieno[2,3-d]pyrimidinone	2-methyl-5-(5-methyl-2-furanyl)-3-(1-pyrrolyl)-4-thieno[2,3-d]pyrimidinone;Enamine_003750;Cambridge id 7137019;MLS000113576;CHEMBL1440626;CHEBI:122165;HMS1404K10;HMS2186L17;2-methyl-5-(5-methylfuran-2-yl)-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one;AKOS001049017;IDI1_007393;SMR000109473;SR-01000252458;SR-01000252458-1;Q27210811;Z56848063;Row111814	311.072848	3.429770000000002	positive	mcescaf	pluskal_nencka_mce_5001_F10_id
IFQGGAHTPJSUOS-UHFFFAOYSA-N	IFQGGAHTPJSUOS	Cc1cc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)ccc1	Cc1cc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)ccc1	N-[(2-isonicotinoylhydrazino)carbothioyl]-2-(3-methylphenoxy)acetamide	N-[(2-isonicotinoylhydrazino)carbothioyl]-2-(3-methylphenoxy)acetamide;MLS001239949;CHEMBL1533377;STK083531;2-(3-methylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide;AKOS000493946;SMR000673393;AN-329/41564728;2-(3-methylphenoxy)-N-{[2-(pyridin-4-ylcarbonyl)hydrazinyl]carbonothioyl}acetamide;Row170465	344.094311	0.5326899999999999	both	mcescaf	pluskal_nencka_mce_5001_F10_id
WHTXJHNIWIEXAU-UHFFFAOYSA-N	WHTXJHNIWIEXAU	Cc1cc(NC(=O)C23CCC(C)(C2Br)C3(C)C)ccc1	Cc1cc(NC(=O)C23CCC(C)(C2Br)C3(C)C)ccc1	6-bromo-4,5,5-trimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide	6-bromo-4,5,5-trimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide;1005266-89-6;MLS000543760;SMR000163006;6-bromo-4,5,5-trimethyl-N-(m-tolyl)bicyclo[2.1.1]hexane-1-carboxamide;CHEMBL1598543;BDBM77373;cid_4405466;REGID_for_CID_4405466;HMS2377J24;AKOS002182530;AKOS016055395;6-bromo-1,5,5-trimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-4-carboxamide;AF-399/41623857;F1371-0126;6-bromo-1,5,5-trimethyl-N-(m-tolyl)bicyclo[2.1.1]hexane-4-carboxamide;6-bromanyl-1,5,5-trimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-4-carboxamide;6-bromo-1,5,5-trimethyl-N-(3-methylphenyl)-4-bicyclo[2.1.1]hexanecarboxamide;Row112213	335.088476	4.088000000000004	missing	mcescaf	pluskal_nencka_mce_5001_F10_id
VLMKFWSYRUZNGC-UHFFFAOYSA-N	VLMKFWSYRUZNGC	Cc1c(C)sc(NC(=O)CCSc2nn3cnnc3cc2)n1	Cc1c(C)sc(NC(=O)CCSc2nn3cnnc3cc2)n1	N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanyl)propanamide	N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanyl)propanamide;STL567483;AKOS032424430;AO-022/43513879;Row194596	334.067051	1.50629	both	mcescaf	pluskal_nencka_mce_5001_F10_id
KDRJGQHSISERBT-UHFFFAOYSA-N	KDRJGQHSISERBT	Cc1cncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)n1	Cc1cncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)n1	2415455-94-4	2415455-94-4;6-methyl-N-{4-[(trifluoromethyl)sulfanyl]phenyl}pyrazine-2-carboxamide;AKOS040725868;6-Methyl-N-(4-((trifluoromethyl)thio)phenyl)pyrazine-2-carboxamide;6-Methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazine-2-carboxamide;Row98256	313.049668	3.0511800000000013	missing	mcescaf	pluskal_nencka_mce_5001_F10_id
WZRURVYSMVBUBC-UHFFFAOYSA-N	WZRURVYSMVBUBC	COc1c(OC)cc2CN(c3nccn4nc(C5CC5)cc34)CCc2c1	COc1c(OC)cc2CN(c3nccn4nc(C5CC5)cc34)CCc2c1	2-{2-cyclopropylpyrazolo[1,5-a]pyrazin-4-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline	2-{2-cyclopropylpyrazolo[1,5-a]pyrazin-4-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;2640822-43-9;AKOS040724631;F6754-6302;Row100968	350.174276	1.5028299999999994	positive	mcescaf	pluskal_nencka_mce_5001_F10_id
NBEYHLRJNTUBRR-UHFFFAOYSA-N	NBEYHLRJNTUBRR	COc1cc2c(C(=O)Nc3cc(OC(F)F)ccc3)ccnc2cc1	COc1cc2c(C(=O)Nc3cc(OC(F)F)ccc3)ccnc2cc1	N-[3-(difluoromethoxy)phenyl]-6-methoxyquinoline-4-carboxamide	N-[3-(difluoromethoxy)phenyl]-6-methoxyquinoline-4-carboxamide;2415509-29-2;AKOS040726063;Row103689	344.097249	2.30854	both	mcescaf	pluskal_nencka_mce_5001_F10_id
ZHXYBJSBDJIDLO-UHFFFAOYSA-N	ZHXYBJSBDJIDLO	CC(C)(C)OC(=O)N1CCN(Cc2cc(F)c(F)cc2)C(=O)C1	CC(C)(C)OC(=O)N1CCN(Cc2cc(F)c(F)cc2)C(=O)C1	tert-butyl 4-[(3,4-difluorophenyl)methyl]-3-oxopiperazine-1-carboxylate	tert-butyl 4-[(3,4-difluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;1261279-35-9;SCHEMBL6123232;AKOS040724355;Row75315	326.144199	2.489390000000001	missing	mcescaf	pluskal_nencka_mce_5001_F10_id
MWVXOZSWCAPWDY-UHFFFAOYSA-N	MWVXOZSWCAPWDY	CSc1ccccc1NC(=O)c1nnc2CCOCc2c1	CSc1ccccc1NC(=O)c1nnc2CCOCc2c1	N-[2-(methylsulfanyl)phenyl]-5H,7H,8H-pyrano[4,3-c]pyridazine-3-carboxamide	N-[2-(methylsulfanyl)phenyl]-5H,7H,8H-pyrano[4,3-c]pyridazine-3-carboxamide;2548993-39-9;AKOS040725935;Row95737	301.088498	1.87075	positive	mcescaf	pluskal_nencka_mce_5001_F11_id
CCMWPSYHBFIUTE-UHFFFAOYSA-N	CCMWPSYHBFIUTE	Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1	Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1	2-cyclopropyl-N-[2-(4-fluorophenoxy)ethyl]pyrazolo[1,5-a]pyrazin-4-amine	2-cyclopropyl-N-[2-(4-fluorophenoxy)ethyl]pyrazolo[1,5-a]pyrazin-4-amine;2640976-93-6;AKOS040724647;F6754-6434;Row101351	312.138639	2.12476	both	mcescaf	pluskal_nencka_mce_5001_F11_id
ZMPXCNPBWFFELG-UHFFFAOYSA-N	ZMPXCNPBWFFELG	COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1	COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1	N-[(2-Methoxypyridin-4-yl)methyl]-2-methyl-6-(trifluoromethyl)pyrimidine-4-carboxamide	N-[(2-Methoxypyridin-4-yl)methyl]-2-methyl-6-(trifluoromethyl)pyrimidine-4-carboxamide;2415570-68-0;AKOS040726009;Row60675	326.09906	1.4561700000000002	positive	mcescaf	pluskal_nencka_mce_5001_F11_id
ZJJGKGOKVXQWAL-UHFFFAOYSA-N	ZJJGKGOKVXQWAL	Cc1nn(C)c(C)c1S(=O)(=O)N1CC(Cn2ccnc2)C1	Cc1nn(C)c(C)c1S(=O)(=O)N1CC(Cn2ccnc2)C1	4-({3-[(1H-imidazol-1-yl)methyl]azetidin-1-yl}sulfonyl)-1,3,5-trimethyl-1H-pyrazole	4-({3-[(1H-imidazol-1-yl)methyl]azetidin-1-yl}sulfonyl)-1,3,5-trimethyl-1H-pyrazole;2549034-39-9;AKOS039837929;Row99005	309.125946	0.3367099999999994	positive	mcescaf	pluskal_nencka_mce_5001_F11_id
NMRZSKOFYYUZFE-UHFFFAOYSA-N	NMRZSKOFYYUZFE	CCN(CC)c1ncc2CC(C(=O)NCc3cc(OC)ccc3)CCc2n1	CCN(CC)c1ncc2CC(C(=O)NCc3cc(OC)ccc3)CCc2n1	2-(DIETHYLAMINO)-N-[(3-METHOXYPHENYL)METHYL]-5,6,7,8-TETRAHYDROQUINAZOLINE-6-CARBOXAMIDE	2-(DIETHYLAMINO)-N-[(3-METHOXYPHENYL)METHYL]-5,6,7,8-TETRAHYDROQUINAZOLINE-6-CARBOXAMIDE;AKOS021834326	368.221226	1.74555	both	mcescaf	pluskal_nencka_mce_5001_F11_id
PKDOOWFDLLJJFC-UHFFFAOYSA-N	PKDOOWFDLLJJFC	O=C(O)c1cccc(-c2ccc(-c3nc4c(c5c(CCCC5)s4)c(=O)[nH]3)o2)c1	O=C(O)c1cccc(-c2ccc(-c3nc4c(c5c(CCCC5)s4)c(=O)[nH]3)o2)c1	CHEMBL556909	CHEMBL556909;3-[5-(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)furan-2-yl]benzoic acid;AM-900/12992018;BDBM50296367;STK043844;STK607996;AKOS005384141;AKOS005543623;3-[5-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)furan-2-yl]benzoic acid;3-[5-(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)furan-2-yl]benzoic acid;3-[5-(4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-yl)-furan-2-yl]-benzoic acid;3-[5-(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)-2-furyl]benzoic acid;Row165408	392.083078	4.0359000000000025	both	mcescaf	pluskal_nencka_mce_5001_F11_id
SOTPSPKHJQNXDS-UHFFFAOYSA-N	SOTPSPKHJQNXDS	O=C(NCCn1cc(-c2ccco2)cn1)c1nn(-c2ccccc2)nc1	O=C(NCCn1cc(-c2ccco2)cn1)c1nn(-c2ccccc2)nc1	2034557-31-6	2034557-31-6;N-(2-(4-(furan-2-yl)-1H-pyrazol-1-yl)ethyl)-2-phenyl-2H-1,2,3-triazole-4-carboxamide;N-{2-[4-(furan-2-yl)-1H-pyrazol-1-yl]ethyl}-2-phenyl-2H-1,2,3-triazole-4-carboxamide;AKOS026702954;F6525-6846;N-[2-[4-(furan-2-yl)pyrazol-1-yl]ethyl]-2-phenyltriazole-4-carboxamide;Row87365	348.133474	1.52906	positive	mcescaf	pluskal_nencka_mce_5001_F11_id
JSGZADXRVBVJKT-UHFFFAOYSA-N	JSGZADXRVBVJKT	O=C(NCC1(O)CCc2ccccc2C1)c1ccccc1C(F)(F)F	O=C(NCC1(O)CCc2ccccc2C1)c1ccccc1C(F)(F)F	1421451-77-5	1421451-77-5;N-[(2-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2-(trifluoromethyl)benzamide;N-((2-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl)-2-(trifluoromethyl)benzamide;F6414-1132;AKOS024555610;VU0548186-1;N-[(2-HYDROXY-3,4-DIHYDRO-1H-NAPHTHALEN-2-YL)METHYL]-2-(TRIFLUOROMETHYL)BENZAMIDE;Row78358	349.128963	3.1363600000000016	both	mcescaf	pluskal_nencka_mce_5001_F11_id
NKRMGFNKZSYIFZ-UHFFFAOYSA-N	NKRMGFNKZSYIFZ	CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1	CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1	N-[(FURAN-2-YL)METHYL]-4-[(3-PROPOXYPYRAZIN-2-YL)AMINO]PIPERIDINE-1-CARBOXAMIDE	N-[(FURAN-2-YL)METHYL]-4-[(3-PROPOXYPYRAZIN-2-YL)AMINO]PIPERIDINE-1-CARBOXAMIDE;AKOS024449337;NCGC00441484-01	359.19574	1.7467699999999993	both	mcescaf	pluskal_nencka_mce_5001_F12_id
GBONCTYVBJRBIJ-UHFFFAOYSA-N	GBONCTYVBJRBIJ	CSc1nn(Cc2ccccc2)c(N)c1-c1nc(-c2cccc(C)c2)no1	CSc1nn(Cc2ccccc2)c(N)c1-c1nc(-c2cccc(C)c2)no1	1242969-31-8	1242969-31-8;1-benzyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfanyl)-1H-pyrazol-5-amine;AKOS004946804;1-benzyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(methylthio)-1H-pyrazol-5-amine;2-benzyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5-methylsulfanylpyrazol-3-amine;Row93405	377.131031	2.902840000000001	negative	mcescaf	pluskal_nencka_mce_5001_F12_id
AAVBRRZDZCAKSJ-UHFFFAOYSA-N	AAVBRRZDZCAKSJ	CCCOc1nccnc1N1CCC(NC(=O)Cc2c(C)onc2C)C1	CCCOc1nccnc1N1CCC(NC(=O)Cc2c(C)onc2C)C1	2-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-N-[1-(3-PROPOXYPYRAZIN-2-YL)PYRROLIDIN-3-YL]ACETAMIDE	2-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-N-[1-(3-PROPOXYPYRAZIN-2-YL)PYRROLIDIN-3-YL]ACETAMIDE;AKOS024449390	359.19574	0.8006899999999999	both	mcescaf	pluskal_nencka_mce_5001_F12_id
LEXUUPGBQPZZBT-UHFFFAOYSA-N	LEXUUPGBQPZZBT	CCc1c(C)ncnc1N1CCN(Cc2nnc(C3CC3)o2)CC1	CCc1c(C)ncnc1N1CCN(Cc2nnc(C3CC3)o2)CC1	2380184-25-6	2380184-25-6;4-{4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl}-5-ethyl-6-methylpyrimidine;AKOS040719073;2-Cyclopropyl-5-[[4-(5-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-oxadiazole;Row59527	328.201159	1.3305699999999996	missing	mcescaf	pluskal_nencka_mce_5001_F12_id
DHTPQRVFNCKAIW-UHFFFAOYSA-N	DHTPQRVFNCKAIW	Clc1c(OCC2CCN(c3nccn4nccc34)CC2)ccnc1	Clc1c(OCC2CCN(c3nccn4nccc34)CC2)ccnc1	3-chloro-4-[(1-{pyrazolo[1,5-a]pyrazin-4-yl}piperidin-4-yl)methoxy]pyridine	3-chloro-4-[(1-{pyrazolo[1,5-a]pyrazin-4-yl}piperidin-4-yl)methoxy]pyridine;2640863-11-0;AKOS040716782;F6683-1328;Row98848	343.119988	2.01587	positive	mcescaf	pluskal_nencka_mce_5001_F12_id
NWMPWNAUOMFNSO-UHFFFAOYSA-N	NWMPWNAUOMFNSO	CN(C1CCCN(c2c(C#N)cc3COCCc3n2)C1)S(=O)(=O)C1CC1	CN(C1CCCN(c2c(C#N)cc3COCCc3n2)C1)S(=O)(=O)C1CC1	N-(1-{3-cyano-5H,7H,8H-pyrano[4,3-b]pyridin-2-yl}piperidin-3-yl)-N-methylcyclopropanesulfonamide	N-(1-{3-cyano-5H,7H,8H-pyrano[4,3-b]pyridin-2-yl}piperidin-3-yl)-N-methylcyclopropanesulfonamide;2549025-45-6;AKOS040729978;F6788-8226;Row60796	376.156912	0.8740399999999999	positive	mcescaf	pluskal_nencka_mce_5001_F12_id
PIPAAMFYTAPZLI-UHFFFAOYSA-N	PIPAAMFYTAPZLI	Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1	Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1	905797-37-7	905797-37-7;1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(3-fluorophenyl)-3-(m-tolyl)urea;1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(3-fluorophenyl)-3-(3-methylphenyl)urea;3-(3,4-dihydro-2H-pyrrol-5-yl)-3-(3-fluorophenyl)-1-(3-methylphenyl)urea;STL270807;AKOS016391845;F2593-0551;Row85620	311.14339	3.5489900000000025	positive	mcescaf	pluskal_nencka_mce_5001_F12_id
IRPUCPTVNHYNHV-UHFFFAOYSA-N	IRPUCPTVNHYNHV	Cc1cc2c(nc(-c3cc(Br)ccc3)oc2=O)s1	Cc1cc2c(nc(-c3cc(Br)ccc3)oc2=O)s1	2-(3-bromophenyl)-6-methyl-4H-thieno[2,3-d][1,3]oxazin-4-one	2-(3-bromophenyl)-6-methyl-4H-thieno[2,3-d][1,3]oxazin-4-one;2-(3-bromophenyl)-6-methylthieno[2,3-d][1,3]oxazin-4-one;342379-60-6;MLS000767774;STL024097;AKOS001678075;SMR000430109;AE-848/12529022;SR-01000505694;SR-01000505694-1;2-(3-Bromo-phenyl)-6-methyl-thieno[2,3-d][1,3]oxazin-4-one;Row108197	320.945912	4.024160000000001	missing	mcescaf	pluskal_nencka_mce_5001_F12_id
NVUFNIRYUNOCPB-FBCYGCLPSA-N	NVUFNIRYUNOCPB	Cc1nn(C)cc1C=NNC(=O)c1ccc(Cn2cc(Cl)cn2)cc1	Cc1nn(C)cc1/C=N/NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1	STK915472	STK915472;AKOS025245995;4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N'-[(E)-(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]benzohydrazide;Row157984	356.115237	2.17178	both	mcescaf	pluskal_nencka_mce_5001_F13_id
JKVGKRVXPZYPQI-UHFFFAOYSA-N	JKVGKRVXPZYPQI	CC(CC(=O)Nc1ccccc1-c1n[nH]nn1)CC(C)(C)C	CC(CC(=O)Nc1ccccc1-c1n[nH]nn1)CC(C)(C)C	AKOS034079267	AKOS034079267;Z2915907144;Row208373	301.19026	2.506970000000001	both	mcescaf	pluskal_nencka_mce_5001_F13_id
FNCKFDUYAJBJIE-UHFFFAOYSA-N	FNCKFDUYAJBJIE	CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(I)o1	CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(I)o1	ethyl 4-(5-iodofuran-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	ethyl 4-(5-iodofuran-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;Oprea1_013269;STL169843;AKOS000353949;AKOS024298779;ethyl 4-(5-iodofuran-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;AK-968/12164598;SR-01000233113;SR-01000233113-1;ethyl 4-(5-iodo-2-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;Row151532	375.992005	2.02049	positive	mcescaf	pluskal_nencka_mce_5001_F13_id
BURFVHLJIGXODD-UHFFFAOYSA-N	BURFVHLJIGXODD	Cc1c(-c2nn3c(-c4cc(C(F)(F)F)ccc4)nnc3s2)snn1	Cc1c(-c2nn3c(-c4cc(C(F)(F)F)ccc4)nnc3s2)snn1	6-(4-methyl-1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	6-(4-methyl-1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;6-(4-methylthiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;AP-501/43160676;Row219019	368.012571	2.614850000000001	positive	mcescaf	pluskal_nencka_mce_5001_F13_id
RCORNVHIKDBFNX-UHFFFAOYSA-N	RCORNVHIKDBFNX	O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1	O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1	3,5-dichloro-N-[2-(tetrahydro-2-furanylmethoxy)phenyl]benzamide	3,5-dichloro-N-[2-(tetrahydro-2-furanylmethoxy)phenyl]benzamide;3,5-dichloro-N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]benzamide;STL067368;AKOS000502645;AKOS024266857;AN-329/43450220;3,5-dichloro-N-[2-(oxolan-2-ylmethoxy)phenyl]benzamide;Row176103	365.058549	3.905770000000003	positive	mcescaf	pluskal_nencka_mce_5001_F13_id
HLKPEJZRCUUVLB-CXUHLZMHSA-N	HLKPEJZRCUUVLB	CCCOc1c(OC)cc(C=Nn2c(=S)[nH]nc(C)c2=O)cc1	CCCOc1c(OC)cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1	4-[(3-methoxy-4-propoxybenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one	4-[(3-methoxy-4-propoxybenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one;4-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one;691393-21-2;MFCD04065578;AKOS000273371;AKOS000996034;Row234447	334.109961	2.15456	both	mcescaf	pluskal_nencka_mce_5001_F13_id
DOSGLHAXWCOKST-UHFFFAOYSA-N	DOSGLHAXWCOKST	Cc1c(S(=O)(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)cc(Cl)cc1	Cc1c(S(=O)(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)cc(Cl)cc1	2034266-48-1	2034266-48-1;1-(1-((5-chloro-2-methylphenyl)sulfonyl)azetidin-3-yl)-4-phenyl-1H-1,2,3-triazole;1-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-4-phenyltriazole;1-[1-(5-chloro-2-methylbenzenesulfonyl)azetidin-3-yl]-4-phenyl-1H-1,2,3-triazole;AKOS025316294;F6471-0930;Row94622	388.076074	2.6097800000000007	both	mcescaf	pluskal_nencka_mce_5001_F13_id
MEHSBVQHAIHIPK-UHFFFAOYSA-N	MEHSBVQHAIHIPK	O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2	O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2	N-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutyl}-3-hydroxyquinoxaline-1(2H)-carboxamide	N-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutyl}-3-hydroxyquinoxaline-1(2H)-carboxamide;895847-68-4;N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide;STK606020;STL009010;AKOS005541979;AKOS032400626;N-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutyl}-3-oxo-3,4-dihydroquinoxaline-1(2H)-carboxamide;Row192505	410.15902	0.2392500000000008	both	mcescaf	pluskal_nencka_mce_5001_F13_id
VRQXNIWIURLDNB-UHFFFAOYSA-N	VRQXNIWIURLDNB	CCCN1C(=O)C(CC(=O)NC(C)CC)Sc2c1cccn2	CCCN1C(=O)C(CC(=O)NC(C)CC)Sc2c1cccn2	N-(BUTAN-2-YL)-2-{2-OXO-1-PROPYL-1H,2H,3H-PYRIDO[2,3-B][1,4]THIAZIN-3-YL}ACETAMIDE	N-(BUTAN-2-YL)-2-{2-OXO-1-PROPYL-1H,2H,3H-PYRIDO[2,3-B][1,4]THIAZIN-3-YL}ACETAMIDE;AKOS021758409;NCGC00426896-01	321.151098	2.11508	both	mcescaf	pluskal_nencka_mce_5001_F14_id
BCZAAPPVGCCJAM-UHFFFAOYSA-N	BCZAAPPVGCCJAM	CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1	CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1	2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl](cyano)amino]-N,N-diethylpropanamide	2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl](cyano)amino]-N,N-diethylpropanamide;2-{[4,6-BIS(DIMETHYLAMINO)-1,3,5-TRIAZIN-2-YL](CYANO)AMINO}-N,N-DIETHYLPROPANAMIDE;AKOS000505922;AKOS022007383;CCG-115017;2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-diethylpropanamide;Row120419	334.222957	-0.5938499999999971	positive	mcescaf	pluskal_nencka_mce_5001_F14_id
XGWFPSHUURVQEW-UHFFFAOYSA-N	XGWFPSHUURVQEW	CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2	CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2	3-[3-(2-METHYLPROPYL)-3H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-N-(PROPAN-2-YL)BENZAMIDE	3-[3-(2-METHYLPROPYL)-3H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-N-(PROPAN-2-YL)BENZAMIDE;AKOS021750530	336.195011	3.0293500000000018	both	mcescaf	pluskal_nencka_mce_5001_F14_id
JIKNUZBLPNMUBG-UHFFFAOYSA-N	JIKNUZBLPNMUBG	CCCC(=O)N(Cc1c2cc[nH]c2ccc1)Cc1c2cc[nH]c2ccc1	CCCC(=O)N(Cc1c2cc[nH]c2ccc1)Cc1c2cc[nH]c2ccc1	N,N-bis(1H-indol-4-ylmethyl)butanamide	N,N-bis(1H-indol-4-ylmethyl)butanamide;STL119855;AKOS005232584;AP-970/43483270;Row228664	345.184112	4.011840000000002	both	mcescaf	pluskal_nencka_mce_5001_F14_id
LQQGJFJPAXOVQK-UHFFFAOYSA-N	LQQGJFJPAXOVQK	CCC(NC(=O)c1cc2c(cc1)n1CCN(Cc3ccccc3)C(=O)c1n2)c1cccs1	CCC(NC(=O)c1cc2c(cc1)n1CCN(Cc3ccccc3)C(=O)c1n2)c1cccs1	2-benzyl-1-oxo-N-[1-(2-thienyl)propyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxamide	2-benzyl-1-oxo-N-[1-(2-thienyl)propyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxamide;AKOS021773718;2-benzyl-1-oxo-N~8~-[1-(2-thienyl)propyl]-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-8-carboxamide	444.161997	3.9876400000000034	both	mcescaf	pluskal_nencka_mce_5001_F14_id
KGYWIAREJCBBMN-MHWRWJLKSA-N	KGYWIAREJCBBMN	CCN(N=Cc1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1	CCN(/N=C/c1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1	4-methoxybenzaldehyde ethyl(1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)hydrazone	4-methoxybenzaldehyde ethyl(1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)hydrazone;144294-62-2;6-[ethyl-[(E)-(4-methoxyphenyl)methylideneamino]amino]-3-methyl-1H-pyrimidine-2,4-dione;STK177222;STK641131;AKOS000714835;AKOS005572356;AG-690/08989043;SR-01000312334;SR-01000312334-1;6-[(2E)-1-ethyl-2-(4-methoxybenzylidene)hydrazinyl]-2-hydroxy-3-methylpyrimidin-4(3H)-one;6-[(2E)-1-ethyl-2-(4-methoxybenzylidene)hydrazinyl]-3-methylpyrimidine-2,4(1H,3H)-dione;Row122936	302.13789	1.84465	both	mcescaf	pluskal_nencka_mce_5001_F14_id
QIJYFVPFOMENAX-UHFFFAOYSA-N	QIJYFVPFOMENAX	O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1	O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1	N-(CYCLOHEXYLMETHYL)-4-(PYRROLIDIN-1-YL)QUINAZOLINE-6-CARBOXAMIDE	N-(CYCLOHEXYLMETHYL)-4-(PYRROLIDIN-1-YL)QUINAZOLINE-6-CARBOXAMIDE;AKOS021962478	338.210661	2.6763600000000007	both	mcescaf	pluskal_nencka_mce_5001_F14_id
BCWADAOPZPTHMT-UHFFFAOYSA-N	BCWADAOPZPTHMT	CCN1CCN(c2c(NC(=O)C(C)(C)C)cccc2Cl)CC1	CCN1CCN(c2c(NC(=O)C(C)(C)C)cccc2Cl)CC1	N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanamide	N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanamide;STK250134;AKOS000475100;AP-970/42888664;N-[3-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2,2-dimethylpropanamide;Row226217	323.17644	2.70528	positive	mcescaf	pluskal_nencka_mce_5001_F14_id
IXEMIPWASLMPAW-UHFFFAOYSA-N	IXEMIPWASLMPAW	O=C(C1CCC1)N1CCC(c2cn(-c3ccccc3)nc2)CC1	O=C(C1CCC1)N1CCC(c2cn(-c3ccccc3)nc2)CC1	1-CYCLOBUTANECARBONYL-4-(1-PHENYL-1H-PYRAZOL-4-YL)PIPERIDINE	1-CYCLOBUTANECARBONYL-4-(1-PHENYL-1H-PYRAZOL-4-YL)PIPERIDINE;AKOS021942300	309.184112	3.133680000000002	positive	mcescaf	pluskal_nencka_mce_5001_F15_id
XCKGRMPFYCOLEW-UHFFFAOYSA-N	XCKGRMPFYCOLEW	CCn1nccc1C(=O)NC1CCN(c2nc3c(s2)c(C)nn3-c2ccc(F)cc2)CC1	CCn1nccc1C(=O)NC1CCN(c2nc3c(s2)c(C)nn3-c2ccc(F)cc2)CC1	1-ETHYL-N-{1-[1-(4-FLUOROPHENYL)-3-METHYL-1H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PIPERIDIN-4-YL}-1H-PYRAZOLE-5-CARBOXAMIDE	1-ETHYL-N-{1-[1-(4-FLUOROPHENYL)-3-METHYL-1H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PIPERIDIN-4-YL}-1H-PYRAZOLE-5-CARBOXAMIDE;AKOS021871690	453.174708	2.4362600000000008	both	mcescaf	pluskal_nencka_mce_5001_F15_id
PXGLIZGFDWLLKN-UHFFFAOYSA-N	PXGLIZGFDWLLKN	O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br	O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br	898411-94-4	898411-94-4;2-Bromo-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzamide;2-bromo-N-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-7-yl}benzamide;F2668-0042;AKOS024668556;AB00680802-01;2-bromo-N-(3-oxo-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-yl)benzamide;Row80918	384.04734	3.001450000000002	both	mcescaf	pluskal_nencka_mce_5001_F15_id
ZRYZTHIQADPEPN-UHFFFAOYSA-N	ZRYZTHIQADPEPN	CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1	CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1	N-[1-(4-FLUOROBENZOYL)PYRROLIDIN-3-YL]ETHANE-1-SULFONAMIDE	N-[1-(4-FLUOROBENZOYL)PYRROLIDIN-3-YL]ETHANE-1-SULFONAMIDE;AKOS021798212	300.094392	0.9247899999999992	both	mcescaf	pluskal_nencka_mce_5001_F15_id
WLAJSBODTACZBB-UHFFFAOYSA-N	WLAJSBODTACZBB	CC(C)n1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O	CC(C)n1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O	8-(PIPERIDINE-1-SULFONYL)-2-(PROPAN-2-YL)-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-ONE	8-(PIPERIDINE-1-SULFONYL)-2-(PROPAN-2-YL)-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-ONE;CHEMBL4942284;HMS3557O06;AKOS021747396;VU0622382-1;F3406-3614;2-isopropyl-8-(piperidin-1-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one	324.125611	1.82917	positive	mcescaf	pluskal_nencka_mce_5001_F15_id
HCYNQHZXYACQEV-UHFFFAOYSA-N	HCYNQHZXYACQEV	CCCC1CCC(=NNC(=O)c2ccc(N(C)C)cc2)CC1	CCCC1CCC(=NNC(=O)c2ccc(N(C)C)cc2)CC1	4-(dimethylamino)-N'-(4-propylcyclohexylidene)benzohydrazide	4-(dimethylamino)-N'-(4-propylcyclohexylidene)benzohydrazide;4-(dimethylamino)-N-[(4-propylcyclohexylidene)amino]benzamide;STK453738;AKOS003284596;Row158132	301.215412	3.3933800000000023	missing	mcescaf	pluskal_nencka_mce_5001_F15_id
LNURRHQNVJOLOW-UHFFFAOYSA-N	LNURRHQNVJOLOW	Cn1cc(CC(=O)N2CC(Cn3cc(Cl)cn3)C2)c2ccccc21	Cn1cc(CC(=O)N2CC(Cn3cc(Cl)cn3)C2)c2ccccc21	1-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]azetidin-1-yl}-2-(1-methyl-1H-indol-3-yl)ethan-1-one	1-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]azetidin-1-yl}-2-(1-methyl-1H-indol-3-yl)ethan-1-one;2548994-71-2;AKOS039929570;Row102223	342.124739	2.24617	positive	mcescaf	pluskal_nencka_mce_5001_F15_id
QRSGWUVGCQTIGD-UHFFFAOYSA-N	QRSGWUVGCQTIGD	COc1cc(CNC(=O)c2nn(C)c(=O)c3ccccc23)cc(OC)c1OC	COc1cc(CNC(=O)c2nn(C)c(=O)c3ccccc23)cc(OC)c1OC	3-methyl-4-oxo-N-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1-phthalazinecarboxamide	3-methyl-4-oxo-N-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1-phthalazinecarboxamide;3-methyl-4-oxo-N-(3,4,5-trimethoxybenzyl)-3,4-dihydrophthalazine-1-carboxamide;STK736772;AKOS003392847;AO-080/43441460;3-methyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide;3-METHYL-4-OXO-N-[(3,4,5-TRIMETHOXYPHENYL)METHYL]-3,4-DIHYDROPHTHALAZINE-1-CARBOXAMIDE;Row196352	383.148121	0.8641199999999998	positive	mcescaf	pluskal_nencka_mce_5001_F15_id
LXBWDKGPOHKBEQ-UHFFFAOYSA-N	LXBWDKGPOHKBEQ	O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1	O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1	4-bromo-1-{[1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)azetidin-3-yl]methyl}-1H-pyrazole	4-bromo-1-{[1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)azetidin-3-yl]methyl}-1H-pyrazole;2548987-66-0;AKOS039920781;Row99420	373.078974	3.1146800000000017	positive	mcescaf	pluskal_nencka_mce_5001_F16_id
VSZGPKBBMSAYNT-UHFFFAOYSA-N	VSZGPKBBMSAYNT	CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1	CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1	941296-93-1	"941296-93-1;ethyl 5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate;""GS 4104;GOP-A-Flu;GS-4104;Tamiflu-Free;Tamvir"";SCHEMBL4234896;CHEMBL1619541;DTXSID90861485;Tox21 111480;ethyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;STL483452;AKOS025243741;ethyl 4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate;SB48620;FT-0601542;EN300-296095;ethyl5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate;Ethyl 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate;Ethyl 4-acetamido-5-amino-3-[(pentan-3-yl)oxy]cyclohex-1-ene-1-carboxylate;Row232473"	312.204907	1.2853999999999997	positive	mcescaf	pluskal_nencka_mce_5001_F16_id
FXZGUIJRZMEOLH-UHFFFAOYSA-N	FXZGUIJRZMEOLH	O=c1n(Cc2cc(F)c(F)cc2)nc2c(-n3ccnc3)nccn12	O=c1n(Cc2cc(F)c(F)cc2)nc2c(-n3ccnc3)nccn12	2-[(3,4-difluorophenyl)methyl]-8-(1H-imidazol-1-yl)-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-3-one	2-[(3,4-difluorophenyl)methyl]-8-(1H-imidazol-1-yl)-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-3-one;2640846-48-4;AKOS040871209;Row77606	328.088415	1.84416	positive	mcescaf	pluskal_nencka_mce_5001_F16_id
KDAIPMZKLJZEJN-UHFFFAOYSA-N	KDAIPMZKLJZEJN	COc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1	COc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1	1049960-16-8	1049960-16-8;2-{4-[1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl}-1,3-benzothiazole;(4-(benzo[d]thiazol-2-yl)piperazin-1-yl)(1-((4-methoxyphenyl)sulfonyl)pyrrolidin-2-yl)methanone;AKOS024644450;F2378-0633;[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone;Row101936	486.139547	1.42735	positive	mcescaf	pluskal_nencka_mce_5001_F16_id
ZGLZEMUCFAXMGL-UHFFFAOYSA-N	ZGLZEMUCFAXMGL	COc1cc(OC)cc(NC(=O)Nc2cc3c(cc2)N(C(=O)C2CC2)CCC3)c1	COc1cc(OC)cc(NC(=O)Nc2cc3c(cc2)N(C(=O)C2CC2)CCC3)c1	1203095-83-3	1203095-83-3;1-(1-(cyclopropanecarbonyl)-1,2,3,4-tetrahydroquinolin-6-yl)-3-(3,5-dimethoxyphenyl)urea;3-(1-cyclopropanecarbonyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(3,5-dimethoxyphenyl)urea;AKOS024512889;VU0646725-1;F5534-0022;1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3,5-dimethoxyphenyl)urea;Row87245	395.184506	1.91564	both	mcescaf	pluskal_nencka_mce_5001_F16_id
ZTZMXSMSNKAOHG-UHFFFAOYSA-N	ZTZMXSMSNKAOHG	Cc1ccc(OC(=O)c2cc3c(s2)n(-c2ccccc2)nc3C)cc1	Cc1ccc(OC(=O)c2cc3c(s2)n(-c2ccccc2)nc3C)cc1	4-methylphenyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate	4-methylphenyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate;Oprea1_338634;Oprea1_381964;HMS1609A18;STK838162;(4-methylphenyl) 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylate;AKOS000575964;AG-690/12890493;SR-01000417612;SR-01000417612-1;Row127237	348.093249	3.6780700000000017	missing	mcescaf	pluskal_nencka_mce_5001_F16_id
PRFRHNDRJKACLE-UHFFFAOYSA-N	PRFRHNDRJKACLE	CCOC(=O)CNC(=O)CSc1c(-c2nc3ccccc3[nH]2)cccn1	CCOC(=O)CNC(=O)CSc1c(-c2nc3ccccc3[nH]2)cccn1	838101-40-9	838101-40-9;ethyl 2-[[2-[3-(1H-benzimidazol-2-yl)pyridin-2-yl]sulfanylacetyl]amino]acetate;ethyl 2-(2-((3-(1H-benzo[d]imidazol-2-yl)pyridin-2-yl)thio)acetamido)acetate;ETHYL 2-(2-{[3-(1H-1,3-BENZODIAZOL-2-YL)PYRIDIN-2-YL]SULFANYL}ACETAMIDO)ACETATE;MLS001205645;CHEMBL1719404;AKOS000742788;SMR000504098;VU0562579-2;SR-01000345491;SR-01000345491-1;F5557-0087;{2-[3-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-acetylamino}-acetic acid ethyl ester;Row90620	370.109961	1.4798500000000003	both	mcescaf	pluskal_nencka_mce_5001_F16_id
NEHWVBYOCFASRX-OQLLNIDSSA-N	NEHWVBYOCFASRX	CCn1cc(C=NNS(=O)(=O)c2ccc(C)cc2)c(C)n1	CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1	MLS000546139	MLS000546139;CHEMBL3193341;AKOS003306495;SMR000162232;N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-4-methylbenzenesulfonohydrazide;Row158505	306.115047	1.5600999999999998	positive	mcescaf	pluskal_nencka_mce_5001_F16_id
ADWNGGVLGHDYOK-UHFFFAOYSA-N	ADWNGGVLGHDYOK	O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1	O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1	1203053-85-3	1203053-85-3;3-[4-chloro-3-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)phenyl]-1-(3-phenylpropyl)urea;AKOS024513101;VU0646878-1;SR-01000923163;SR-01000923163-1;F5537-0123;1-(4-chloro-3-(1,1-dioxidoisothiazolidin-2-yl)phenyl)-3-(3-phenylpropyl)urea;Row85838	407.10704	2.818270000000001	both	mcescaf	pluskal_nencka_mce_5001_F17_id
SSTHNMMZWFFZRH-UHFFFAOYSA-N	SSTHNMMZWFFZRH	CC(=O)N1CCc2c1ccc(NC(=O)CC(C)(C)CC(=O)O)c2	CC(=O)N1CCc2c1ccc(NC(=O)CC(C)(C)CC(=O)O)c2	5-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid	5-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid;5-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-3,3-dimethyl-5-oxopentanoic acid;893776-81-3;STK665099;AKOS003390764;AO-080/43441718;Z221349046;4-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)carbamoyl]-3,3-dimethylbutanoic acid;Row196513	318.157957	1.6091699999999995	both	mcescaf	pluskal_nencka_mce_5001_F17_id
CXERCQDJURWLBG-UHFFFAOYSA-N	CXERCQDJURWLBG	O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1	O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1	1-(3-chloro-4-fluorophenyl)-4-{3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl}piperazine	1-(3-chloro-4-fluorophenyl)-4-{3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl}piperazine;2549034-73-1;AKOS040726018;F6760-4577;Row102515	400.121465	2.05236	positive	mcescaf	pluskal_nencka_mce_5001_F17_id
MOVHFLQBKZUVHB-UHFFFAOYSA-N	MOVHFLQBKZUVHB	O=C(NCc1c(N2CCCC2)nccc1)c1c(OC2CCOC2)nccc1	O=C(NCc1c(N2CCCC2)nccc1)c1c(OC2CCOC2)nccc1	2034272-32-5	2034272-32-5;2-(oxolan-3-yloxy)-N-{[2-(pyrrolidin-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide;N-((2-(pyrrolidin-1-yl)pyridin-3-yl)methyl)-2-((tetrahydrofuran-3-yl)oxy)nicotinamide;AKOS026689502;F6475-0895;2-(oxolan-3-yloxy)-N-[(2-pyrrolidin-1-ylpyridin-3-yl)methyl]pyridine-3-carboxamide;Row65292	368.184841	1.2220599999999993	positive	mcescaf	pluskal_nencka_mce_5001_F17_id
LYVSJAXOQCNOSN-UHFFFAOYSA-N	LYVSJAXOQCNOSN	CC(C)(C)OC(=O)N1CCCC1Cn1nc(C2CC2)ccc1=O	CC(C)(C)OC(=O)N1CCCC1Cn1nc(C2CC2)ccc1=O	2379993-60-7	2379993-60-7;tert-butyl 2-[(3-cyclopropyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]pyrrolidine-1-carboxylate;AKOS040693743;Tert-butyl 2-[(3-cyclopropyl-6-oxopyridazin-1-yl)methyl]pyrrolidine-1-carboxylate;Row69569	319.189592	3.365380000000002	positive	mcescaf	pluskal_nencka_mce_5001_F17_id
XLEQIBZARZRKQY-UHFFFAOYSA-N	XLEQIBZARZRKQY	COc1ccccc1NCN1C(=O)C2CCC(C)CC2C1=O	COc1ccccc1NCN1C(=O)C2CCC(C)CC2C1=O	2-[(2-methoxyanilino)methyl]-5-methylhexahydro-1H-isoindole-1,3(2H)-dione	2-[(2-methoxyanilino)methyl]-5-methylhexahydro-1H-isoindole-1,3(2H)-dione;MFCD02020388;AKOS001631235;2-[(2-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;AK-918/13865128;SR-01000433038;SR-01000433038-1;Row145388	302.163043	1.6427799999999997	missing	mcescaf	pluskal_nencka_mce_5001_F17_id
AMGDLXBORMGHFD-UHFFFAOYSA-N	AMGDLXBORMGHFD	CC(C)(C)NC(=O)N1CCN(C(=O)c2c3ccccn3nc2)CC1	CC(C)(C)NC(=O)N1CCN(C(=O)c2c3ccccn3nc2)CC1	N-(tert-butyl)-4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazine-1-carboxamide	N-(tert-butyl)-4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazine-1-carboxamide;1396759-33-3;F6349-0613;AKOS024548886;VU0544298-1;N-tert-butyl-4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazine-1-carboxamide;Row68786	329.185175	1.3312799999999998	positive	mcescaf	pluskal_nencka_mce_5001_F17_id
DTOBZTULHKGEGF-UHFFFAOYSA-N	DTOBZTULHKGEGF	CCOC(=O)c1cc(C(=O)n2cc(Br)cn2)nn1C	CCOC(=O)c1cc(C(=O)n2cc(Br)cn2)nn1C	ethyl 3-[(4-bromo-1H-pyrazol-1-yl)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate	ethyl 3-[(4-bromo-1H-pyrazol-1-yl)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate;ethyl 5-(4-bromopyrazole-1-carbonyl)-2-methylpyrazole-3-carboxylate;STK301525;AKOS003753750;Row161413	326.001452	1.13488	missing	mcescaf	pluskal_nencka_mce_5001_F17_id
JTYRBAYRYOIUHR-UHFFFAOYSA-N	JTYRBAYRYOIUHR	CCNc1nccc(N2CCN(c3nc(C4CC4)ncc3)CC2)n1	CCNc1nccc(N2CCN(c3nc(C4CC4)ncc3)CC2)n1	4-[4-(2-Cyclopropylpyrimidin-4-yl)piperazin-1-yl]-N-ethylpyrimidin-2-amine	4-[4-(2-Cyclopropylpyrimidin-4-yl)piperazin-1-yl]-N-ethylpyrimidin-2-amine;2415540-18-8;AKOS040709553;Row62809	325.201494	0.7058599999999993	positive	mcescaf	pluskal_nencka_mce_5001_F18_id
GSOVRGLMSAREJV-UHFFFAOYSA-N	GSOVRGLMSAREJV	O=C(CSC1CCCCC1)OCC(=O)c1ccc(Br)cc1	O=C(CSC1CCCCC1)OCC(=O)c1ccc(Br)cc1	2-(4-bromophenyl)-2-oxoethyl (cyclohexylsulfanyl)acetate	2-(4-bromophenyl)-2-oxoethyl (cyclohexylsulfanyl)acetate;[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexylsulfanylacetate;STK004222;AKOS005375027;2-(4-BROMOPHENYL)-2-OXOETHYL 2-(CYCLOHEXYLSULFANYL)ACETATE;Row162080	370.023828	4.186190000000003	missing	mcescaf	pluskal_nencka_mce_5001_F18_id
YHXAJEKZTUQFJT-WLRTZDKTSA-N	YHXAJEKZTUQFJT	Cc1c(Br)c(C(=O)NN=Cc2cscc2)nn1C	Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C	STK453384	STK453384;AKOS003288790;4-bromo-1,5-dimethyl-N-[(E)-thiophen-3-ylmethylideneamino]pyrazole-3-carboxamide;4-bromo-1,5-dimethyl-N'-(3-thienylmethylene)-1H-pyrazole-3-carbohydrazide;4-bromo-1,5-dimethyl-N'-[(E)-thiophen-3-ylmethylidene]-1H-pyrazole-3-carbohydrazide;Row155686	325.983694	2.15229	positive	mcescaf	pluskal_nencka_mce_5001_F18_id
FBPARHCWUYXOBW-SRZZPIQSSA-N	FBPARHCWUYXOBW	Cc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3ccc(Cl)cc3)s2)cc1	Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(Cl)cc3)s2)cc1	N-(5-{2-[2-(4-chlorobenzylidene)hydrazino]-2-oxoethyl}-1,3,4-thiadiazol-2-yl)-4-methylbenzamide	N-(5-{2-[2-(4-chlorobenzylidene)hydrazino]-2-oxoethyl}-1,3,4-thiadiazol-2-yl)-4-methylbenzamide;AKOS000541807;N-[5-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide;AG-690/10246014;N-[5-({N'-[(E)-(4-CHLOROPHENYL)METHYLIDENE]HYDRAZINECARBONYL}METHYL)-1,3,4-THIADIAZOL-2-YL]-4-METHYLBENZAMIDE;Row123537	413.071323	2.8455700000000013	both	mcescaf	pluskal_nencka_mce_5001_F18_id
QZXAQKBCLSVYCJ-RGVLZGJSSA-N	QZXAQKBCLSVYCJ	Cc1cc2cc(C(=O)NN=Cc3cnccc3)c(C)nc2cc1	Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1	2,6-dimethyl-N'-(3-pyridinylmethylene)-3-quinolinecarbohydrazide	2,6-dimethyl-N'-(3-pyridinylmethylene)-3-quinolinecarbohydrazide;2,6-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-3-carboxamide;AN-698/40745602;Row188412	304.132411	2.3632800000000005	both	mcescaf	pluskal_nencka_mce_5001_F18_id
AJKWSWVFTGXVBD-UHFFFAOYSA-N	AJKWSWVFTGXVBD	CCOC(=O)C1CCCN(c2c3c(=O)n(C)c(=O)n(C)c3ncc2CC)C1	CCOC(=O)C1CCCN(c2c3c(=O)n(C)c(=O)n(C)c3ncc2CC)C1	F2455-0248	F2455-0248;AKOS024649374;ethyl 1-(6-ethyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)piperidine-3-carboxylate;946203-05-0;Row79134	374.195405	1.91014	positive	mcescaf	pluskal_nencka_mce_5001_F18_id
OPWDSMLJHRWKKK-UHFFFAOYSA-N	OPWDSMLJHRWKKK	COc1c(F)cc(N2Cc3c(OC(C)C2=O)c(OC)cc(Cl)c3)cc1	COc1c(F)cc(N2Cc3c(OC(C)C2=O)c(OC)cc(Cl)c3)cc1	1396854-53-7	1396854-53-7;7-chloro-4-(3-fluoro-4-methoxyphenyl)-9-methoxy-2-methyl-4,5-dihydro-1,4-benzoxazepin-3(2H)-one;7-chloro-4-(3-fluoro-4-methoxyphenyl)-9-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one;MFCD22621136;AKOS024544336;F6247-0457;7-chloro-4-(3-fluoro-4-methoxyphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one;7-chloro-4-(3-fluoro-4-methoxyphenyl)-9-methoxy-2-methyl-4,5-dihydrobenzo[f][1,4]oxazepin-3(2H)-one;Row90024	365.083014	1.98785	positive	mcescaf	pluskal_nencka_mce_5001_F18_id
FOQIYAFYRAQLKK-JYFOCSDGSA-N	FOQIYAFYRAQLKK	CSc1ccc(C=NN=Cc2ccc(SC)cc2)cc1	CSc1ccc(/C=N/N=C/c2ccc(SC)cc2)cc1	(1E,2E)-bis[4-(methylsulfanyl)benzylidene]hydrazine	(1E,2E)-bis[4-(methylsulfanyl)benzylidene]hydrazine;STK029857;AKOS000484193;AG-690/11962363;4-(methylsulfanyl)benzaldehyde [4-(methylsulfanyl)benzylidene]hydrazone;(E)-1-(4-methylsulfanylphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]methanimine;Row125829	300.075491	4.257960000000003	missing	mcescaf	pluskal_nencka_mce_5001_F18_id
LTEIOLVKVYPTPS-LPYMAVHISA-N	LTEIOLVKVYPTPS	N#Cc1cc(F)c(C(=O)NN=Cc2ccc(N3CCCC3)cc2)cc1	N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1	STK198379	STK198379;4-cyano-2-fluoro-N-[(E)-(4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide;AKOS000326556;4-cyano-2-fluoro-N'-[4-(1-pyrrolidinyl)benzylidene]benzohydrazide;4-cyano-2-fluoro-N'-{(E)-[4-(pyrrolidin-1-yl)phenyl]methylidene}benzohydrazide;Row164915	336.138639	2.5167400000000004	both	mcescaf	pluskal_nencka_mce_5001_F19_id
OVHKRTMOVCLNRB-UHFFFAOYSA-N	OVHKRTMOVCLNRB	COc1cccc(C2=NC(C)(C)CO2)c1I	COc1cccc(C2=NC(C)(C)CO2)c1I	2-(2-iodo-3-methoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole	2-(2-iodo-3-methoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole;Oprea1_572685;2-(2-iodo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;AN-967/15488287;Row190194	331.006927	2.3380800000000006	positive	mcescaf	pluskal_nencka_mce_5001_F19_id
XYTSLSHKEOZPMM-BEQMOXJMSA-N	XYTSLSHKEOZPMM	O=C(CCC(=O)NN=Cc1ccc[nH]1)NN=Cc1ccc[nH]1	O=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C/c1ccc[nH]1	N'1,N'4-bis(1H-pyrrol-2-ylmethylene)succinohydrazide	N'1,N'4-bis(1H-pyrrol-2-ylmethylene)succinohydrazide;STK015128;AKOS000489005;AG-690/08659052;N'~1~,N'~4~-bis(1H-pyrrol-2-ylmethylene)succinohydrazide;N,N'-bis[(E)-1H-pyrrol-2-ylmethylideneamino]butanediamide;N'~1~,N'~4~-bis[(E)-1H-pyrrol-2-ylmethylidene]butanedihydrazide;Row122865	300.133474	0.6139799999999997	both	mcescaf	pluskal_nencka_mce_5001_F19_id
CSBVQGIIPOUXKB-UHFFFAOYSA-N	CSBVQGIIPOUXKB	O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1	O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1	N-[2-(2-benzylphenoxy)ethyl]-3-phenylprop-2-ynamide	N-[2-(2-benzylphenoxy)ethyl]-3-phenylprop-2-ynamide;STK272219;AKOS003390900;AO-080/43378192;N-[2-(2-benzylphenoxy)ethyl]-3-phenyl-2-propynamide;Row196107	355.157229	3.197560000000002	positive	mcescaf	pluskal_nencka_mce_5001_F19_id
OGAZOYHQFBSRMC-UHFFFAOYSA-N	OGAZOYHQFBSRMC	CCOC(=O)c1c(C)nc(-c2cc(C#N)c(OCC(C)C)cc2)s1	CCOC(=O)c1c(C)nc(-c2cc(C#N)c(OCC(C)C)cc2)s1	160844-75-7	"160844-75-7;Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate;ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate;Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;Ethyl2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate;MFCD09833701;5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester;5-Thiazolecarboxylic acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-, ethyl ester;C18H20N2O3S;OGAZOYHQFBSRMC-UHFFFAOYSA-N;Febuxostat Ethyl Ester;EC 927-913-5;SCHEMBL31601;DTXSID901144416;BCP23118;2-(3-Cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester;AKOS005145711;Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate;AC-5911;DS-13004;SY102399;A3563;AM20090759;CS-0151841;E1414;FT-0653024;A24932;A851007;Q-103511;Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4- methylthiazole-5-;Ethyl 2-(3-Cyano-4-Isobutoxy Phenyl)-4-Methylthiazole-5-Carboxylate;ethyl 2-[3-cyano-4-(2-methyl propoxy)phenyl]-4-methyl-5-thiazolcarboxylate;Ethyl-2-(3-Cyano-4-Isobutyloxyphenyl)-4-Methyl-5-Thiazole Carboxylate;2-(3-cyano-4-isobutoxy-phenyl)-4-methylthiazole-5-carboxylic acid ethyl ester;""2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester; Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate"";""Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate; 2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester"";Febuxostat  Ethyl Ester (2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester);Febuxostat Ethyl Ester (2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester)"	344.119464	3.195140000000002	positive	mcescaf	pluskal_nencka_mce_5001_F19_id
VMDFOAQBFZSDRW-UHFFFAOYSA-N	VMDFOAQBFZSDRW	O=C(NC(=S)Nc1cccc2c(NC(=S)NC(=O)c3ccco3)cccc12)c1ccco1	O=C(NC(=S)Nc1cccc2c(NC(=S)NC(=O)c3ccco3)cccc12)c1ccco1	AJ-030/40345919	AJ-030/40345919;N-(2-furoyl)-N'-(5-{[(2-furoylamino)carbothioyl]amino}-1-naphthyl)thiourea;Row139846	464.061297	2.9803400000000018	positive	mcescaf	pluskal_nencka_mce_5001_F19_id
BCOPQQOZMPSIKT-UHFFFAOYSA-N	BCOPQQOZMPSIKT	CCC(C)Nc1nc(N(CC)CC)nc(OC(C(F)(F)F)C(F)(F)F)n1	CCC(C)Nc1nc(N(CC)CC)nc(OC(C(F)(F)F)C(F)(F)F)n1	N~2~-(sec-butyl)-N~4~,N~4~-diethyl-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazine-2,4-diamine	N~2~-(sec-butyl)-N~4~,N~4~-diethyl-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazine-2,4-diamine;HMS1675H22;AKOS000594050;AKOS024303912;4-N-butan-2-yl-2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazine-2,4-diamine;AG-690/36542012;Row130543	389.16503	2.576570000000001	positive	mcescaf	pluskal_nencka_mce_5001_F19_id
DJTRCBMKSKXBFP-UHFFFAOYSA-N	DJTRCBMKSKXBFP	Cc1cc2c(cc1C)NC(CC(=O)NC1CCCCC1)C(=O)N2	Cc1cc2c(cc1C)NC(CC(=O)NC1CCCCC1)C(=O)N2	N-cyclohexyl-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide	N-cyclohexyl-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide;1008038-58-1;MFCD03545015;STL019655;AKOS000570994;AKOS016317979;N-cyclohexyl-2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide;SR-01000908717;SR-01000908717-1;F1412-0019;Row234023	315.194677	2.0044	missing	mcescaf	pluskal_nencka_mce_5001_F19_id
NITPGWPVAUAUPR-UHFFFAOYSA-N	NITPGWPVAUAUPR	CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1	CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1	N-(4-ethoxyphenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetamide	N-(4-ethoxyphenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetamide;2182518-65-4;AKOS040860126;Row80240	316.124549	2.19116	positive	mcescaf	pluskal_nencka_mce_5001_F20_id
FHUDFQFOVCGJQG-UHFFFAOYSA-N	FHUDFQFOVCGJQG	Cn1cc(-c2ccc(CCNC(=O)CN3C(=O)CCC3=O)cc2)cn1	Cn1cc(-c2ccc(CCNC(=O)CN3C(=O)CCC3=O)cc2)cn1	2-(2,5-dioxopyrrolidin-1-yl)-N-{2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}acetamide	2-(2,5-dioxopyrrolidin-1-yl)-N-{2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}acetamide;2548975-21-7;AKOS040700389;Row96861	340.153541	0.4600699999999993	both	mcescaf	pluskal_nencka_mce_5001_F20_id
CWJFMWRECLNDPO-UHFFFAOYSA-N	CWJFMWRECLNDPO	CCCCSc1nc(=O)c(I)c(C)[nH]1	CCCCSc1nc(=O)c(I)c(C)[nH]1	Row140294	Row140294	323.979332	3.3122900000000017	both	mcescaf	pluskal_nencka_mce_5001_F20_id
QRMLWRIUNBFPKH-UHFFFAOYSA-N	QRMLWRIUNBFPKH	CN(C)c1c2cnn(-c3cc(Cl)c(Cl)cc3)c2ncn1	CN(C)c1c2cnn(-c3cc(Cl)c(Cl)cc3)c2ncn1	890897-98-0	890897-98-0;[1-(3,4-dichlorophenyl)pyrazolo[4,5-e]pyrimidin-4-yl]dimethylamine;1-(3,4-dichlorophenyl)-N,N-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;AKOS002328696;CCG-309924;AB00677557-01;F1886-0628;Row78296	307.039151	2.18926	positive	mcescaf	pluskal_nencka_mce_5001_F20_id
FIDXHDFJMMLHOG-UHFFFAOYSA-N	FIDXHDFJMMLHOG	CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)C1CCCC1	CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)C1CCCC1	941885-86-5	941885-86-5;ethyl 4-cyclopentaneamido-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate;AKOS024640172;F2332-0292;ethyl 4-(cyclopentanecarboxamido)-6-oxo-1-(p-tolyl)-1,6-dihydropyridazine-3-carboxylate;Row82778	369.168856	3.0661700000000014	positive	mcescaf	pluskal_nencka_mce_5001_F20_id
GITSUDNMPLMYRH-UHFFFAOYSA-N	GITSUDNMPLMYRH	COc1c(OC)cc2c(c1)C(c1cc(NS(C)(=O)=O)ccc1)OC1CCCCC21	COc1c(OC)cc2c(c1)C(c1cc(NS(C)(=O)=O)ccc1)OC1CCCCC21	N-[3-(8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl)phenyl]methanesulfonamide	N-[3-(8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl)phenyl]methanesulfonamide;CHEMBL4964138;STK665225;AKOS003393583;AKOS022020777;AO-080/43441944;N-(3-{8,9-DIMETHOXY-1H,2H,3H,4H,4AH,6H,10BH-BENZO[C]CHROMEN-6-YL}PHENYL)METHANESULFONAMIDE;Row196643	417.160994	2.7515400000000003	both	mcescaf	pluskal_nencka_mce_5001_F20_id
IZGOBGVYADHVKH-UHFFFAOYSA-N	IZGOBGVYADHVKH	COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl	COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl	150728-13-5	"150728-13-5;4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine;2,2'-bipyrimidine, 4,6-dichloro-5-(2-methoxyphenoxy)-;4,6-dichloro-5-(2-methoxyphenoxy)-2,2-bipyrimidine;SLW8S7AP2H;2,2'-bipyrimidine,4,6-dichloro-5-(2-methoxyphenoxy)-;4,6-dichloro-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl;4,6-dichloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine;MFCD03839838;4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-dipyrimidine;4,6-dichloro-5-(2-methoxyphenoxy)2,2'-bipyrimidine;IZGOBGVYADHVKH-UHFFFAOYSA-N;UNII-SLW8S7AP2H;SCHEMBL618135;DTXSID40441594;4,6-dichloro-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidine;BCP08842;CS-B0151;2,2'-Bipyrimidine,4,6-dichloro-5-(2-methoxyphenoxy)-(bosentan intermediate);AKOS015851303;AC-4272;AM84466;DS-0579;SB57954;SY030948;D4598;FT-0603692;A13929;EN300-7374534;4,6-dichloro-5-(methoxyphenoxy)-2,2-bipyrimidinyl;J-514130;4,6-dichloro-5-(2-methoxy-phenoxy)-[2,2']bipyrimidine;4,6-dichloro-5-(2-methoxy-phenoxy)-2,2'-bipyrimidine;4,6-dichloro-5-(2-methoxyphenoxy)-[2,2']-bipyrimidine;4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidinyl;4,6-dichloro-5-(2-methoxy-phenoxy) -[2,2']bipyrimidine;5-(2-Methoxyphenoxy)-4,6-dichloro-2-(2-pyrimidinyl)pyrimidine;4,6-dichloro-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)-pyrimidine;4,6-dichloro-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)-pyrimidine;4,6-dichloro-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-pyrimidine;""4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine;Bosentan Intermediates"";4,6-Dichloro-5-(2-methoxyphenoxy)-2,2 inverted exclamation mark -bipyrimidine"	348.018081	2.27405	positive	mcescaf	pluskal_nencka_mce_5001_F20_id
KCOSXTAVMODKQS-UHFFFAOYSA-N	KCOSXTAVMODKQS	COc1cccc(CNC(=O)Cn2c3ccccc3c3c2c(=O)n(Cc2ccccc2)cn3)c1OC	COc1cccc(CNC(=O)Cn2c3ccccc3c3c2c(=O)n(Cc2ccccc2)cn3)c1OC	1021211-95-9	1021211-95-9;2-{3-benzyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-5-yl}-N-[(2,3-dimethoxyphenyl)methyl]acetamide;2-(3-benzyl-4-oxo-3,4-dihydro-5H-pyrimido[5,4-b]indol-5-yl)-N-(2,3-dimethoxybenzyl)acetamide;STL145456;AKOS005746587;VU0614411-1;F3382-2454;2-(3-benzyl-4-oxo-3H-pyrimido[5,4-b]indol-5(4H)-yl)-N-(2,3-dimethoxybenzyl)acetamide;2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide;Row98275	482.195405	2.7419100000000007	positive	mcescaf	pluskal_nencka_mce_5001_F20_id
VYWMXTWWRGPQHE-UHFFFAOYSA-N	VYWMXTWWRGPQHE	O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1	O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1	STL492609	STL492609;AKOS032422013;AKOS037485454;AO-022/43512417;2-(4-(1H-pyrrol-1-yl)tetrahydro-2H-pyran-4-yl)-N-(5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl)acetamide;N-[3-(2-cyclopentylethyl)-1H-1,2,4-triazol-5-yl]-2-[4-(1H-pyrrol-1-yl)tetrahydro-2H-pyran-4-yl]acetamide;N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-2-[4-(1H-pyrrol-1-yl)tetrahydro-2H-pyran-4-yl]acetamide;Row193821	371.232125	2.8281800000000006	both	mcescaf	pluskal_nencka_mce_5001_F21_id
AJKJHNZOSDXMFL-UHFFFAOYSA-N	AJKJHNZOSDXMFL	CCCN1CCN(C(=O)CN2C(=O)C(C)(C)c3c2ccc(C)c3)CC1	CCCN1CCN(C(=O)CN2C(=O)C(C)(C)c3c2ccc(C)c3)CC1	3,3,5-TRIMETHYL-1-[2-OXO-2-(4-PROPYLPIPERAZIN-1-YL)ETHYL]-2,3-DIHYDRO-1H-INDOL-2-ONE	3,3,5-TRIMETHYL-1-[2-OXO-2-(4-PROPYLPIPERAZIN-1-YL)ETHYL]-2,3-DIHYDRO-1H-INDOL-2-ONE;CHEMBL4896327;AKOS021921792	343.225977	1.6833899999999995	positive	mcescaf	pluskal_nencka_mce_5001_F21_id
YVQMFEIOSUVAQV-UHFFFAOYSA-N	YVQMFEIOSUVAQV	Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1	Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1	2-[(4-bromobenzyl)amino]-1-(2-methyl-2H-tetrazol-5-yl)ethanol	2-[(4-bromobenzyl)amino]-1-(2-methyl-2H-tetrazol-5-yl)ethanol;STK512551;AKOS001478253;AN-465/43411674;2-[(4-bromobenzyl)amino]-1-(2-methyl-2H-tetraazol-5-yl)ethanol;2-[(4-bromophenyl)methylamino]-1-(2-methyltetrazol-5-yl)ethanol;Row182044	311.038172	0.6863799999999995	positive	mcescaf	pluskal_nencka_mce_5001_F21_id
AWXSJOBEOKSEEL-UHFFFAOYSA-N	AWXSJOBEOKSEEL	CCN(CC)c1cc(C)c(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1	CCN(CC)c1cc(C)c(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1	N-[4-(diethylamino)-2-methylphenyl]-2-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-1-yl)acetamide	N-[4-(diethylamino)-2-methylphenyl]-2-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-1-yl)acetamide;HMS3486B07;AKOS021914266	379.225977	2.852870000000001	positive	mcescaf	pluskal_nencka_mce_5001_F21_id
APCCGYQULFSYMH-UHFFFAOYSA-N	APCCGYQULFSYMH	CC1CCCN(S(=O)(=O)c2cc(-c3nnc(C4CC4)o3)co2)C1	CC1CCCN(S(=O)(=O)c2cc(-c3nnc(C4CC4)o3)co2)C1	1-{[4-(5-CYCLOPROPYL-1,3,4-OXADIAZOL-2-YL)FURAN-2-YL]SULFONYL}-3-METHYLPIPERIDINE	1-{[4-(5-CYCLOPROPYL-1,3,4-OXADIAZOL-2-YL)FURAN-2-YL]SULFONYL}-3-METHYLPIPERIDINE;HMS3563N11;AKOS021766027	337.109627	2.08486	positive	mcescaf	pluskal_nencka_mce_5001_F21_id
GZMDFKKLXHSWDH-UHFFFAOYSA-N	GZMDFKKLXHSWDH	CC12C=CC(C)(O1)C1C(=O)N(c3cccc(C(=O)O)c3)C(=O)C12	CC12C=CC(C)(O1)C1C(=O)N(c3cccc(C(=O)O)c3)C(=O)C12	3-(4,7-dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-epoxyisoindol-2-yl)benzoic acid	3-(4,7-dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-epoxyisoindol-2-yl)benzoic acid;Oprea1_362340;AG-690/36723026;STL508411;AKOS000366327;AKOS037489777;3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid;3-(1,7-dimethyl-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)benzoic acid;Row130745	313.095023	1.17248	missing	mcescaf	pluskal_nencka_mce_5001_F21_id
KRVIWPUSMCFIFS-UHFFFAOYSA-N	KRVIWPUSMCFIFS	Cc1c(C)c2c(nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc23)s1	Cc1c(C)c2c(nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc23)s1	921103-11-9	921103-11-9;2-[4-(11,12-Dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)piperazin-1-yl]-1-morpholin-4-ylethanone;STL238800;AKOS025277734;8,9-dimethyl-5-{4-[2-(4-morpholinyl)-2-oxoethyl]-1-piperazinyl}thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine;AO-022/43452572;2-[4-(8,9-dimethylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethanone;Row192525	415.179044	-0.1960199999999978	positive	mcescaf	pluskal_nencka_mce_5001_F21_id
PDZYNEYDYSMOSZ-GIDUJCDVSA-N	PDZYNEYDYSMOSZ	Cc1cc(=O)n2ncnc2n1CC(=O)NN=Cc1cccs1	Cc1cc(=O)n2ncnc2n1CC(=O)N/N=C/c1cccs1	2-(5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidin-4(7H)-yl)-N'-(2-thienylmethylene)acetohydrazide	2-(5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidin-4(7H)-yl)-N'-(2-thienylmethylene)acetohydrazide;AO-476/15189017;2-(5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide;Row203511	316.074245	0.9874799999999996	both	mcescaf	pluskal_nencka_mce_5001_F21_id
LUMJXNUHMOHZJL-UHFFFAOYSA-N	LUMJXNUHMOHZJL	Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12	Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12	2380193-98-4	2380193-98-4;6-(4-fluorophenyl)-2-[2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)ethyl]-2,3-dihydropyridazin-3-one;AKOS040718401;6-(4-Fluorophenyl)-2-[2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]pyridazin-3-one;Row75313	365.140036	1.77796	both	mcescaf	pluskal_nencka_mce_5001_F22_id
GLLVUFZPDYMBKJ-OAHLLOKOSA-N	GLLVUFZPDYMBKJ	CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2C1C	CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C	1-[5-(4-METHOXYPHENYL)-1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL]BUTAN-1-ONE	1-[5-(4-METHOXYPHENYL)-1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL]BUTAN-1-ONE;AKOS021775643	323.188529	3.656150000000003	positive	mcescaf	pluskal_nencka_mce_5001_F22_id
PVVYICBYIWVMPL-UHFFFAOYSA-N	PVVYICBYIWVMPL	Cc1nc(C)c(F)c(OCC2CCN(c3nc(C4CC4)ns3)CC2)n1	Cc1nc(C)c(F)c(OCC2CCN(c3nc(C4CC4)ns3)CC2)n1	4-{[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy}-5-fluoro-2,6-dimethylpyrimidine	4-{[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy}-5-fluoro-2,6-dimethylpyrimidine;2640944-07-4;AKOS040731282;F6792-4280;Row64745	363.15291	2.24969	positive	mcescaf	pluskal_nencka_mce_5001_F22_id
OZWKHMJTBRWMAQ-UHFFFAOYSA-N	OZWKHMJTBRWMAQ	CCC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C(F)(F)F)C1	CCC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C(F)(F)F)C1	CCG-20925	CCG-20925;AKOS000550650;AKOS022000448;2-(3,5-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone;1-[(3,5-dimethylphenoxy)acetyl]-3-ethyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol;2-(3,5-DIMETHYLPHENOXY)-1-[3-ETHYL-5-HYDROXY-5-(TRIFLUOROMETHYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]ETHAN-1-ONE;Row197134	344.134777	2.359610000000001	positive	mcescaf	pluskal_nencka_mce_5001_F22_id
MXJVWMBUNNFTTC-UHFFFAOYSA-N	MXJVWMBUNNFTTC	CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1	CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1	2-(4-ethoxyphenyl)-N-[2-(2-hydroxyethoxy)-2-(thiophen-3-yl)ethyl]acetamide	2-(4-ethoxyphenyl)-N-[2-(2-hydroxyethoxy)-2-(thiophen-3-yl)ethyl]acetamide;2097868-35-2;2-(4-ethoxyphenyl)-N-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]acetamide;AKOS040705038;F6571-4307;Row87377	349.134779	1.98387	both	mcescaf	pluskal_nencka_mce_5001_F22_id
AGHGPMYHJXYVSW-UHFFFAOYSA-N	AGHGPMYHJXYVSW	O=C(CC1CCCC1)NCC(O)c1cc2c(cc1)OCCO2	O=C(CC1CCCC1)NCC(O)c1cc2c(cc1)OCCO2	2-cyclopentyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide	2-cyclopentyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide;2034351-61-4;2-cyclopentyl-N-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-hydroxyethyl)acetamide;AKOS026687976;F6414-0527;Row62595	305.162708	1.2081699999999995	missing	mcescaf	pluskal_nencka_mce_5001_F22_id
MYXJYUBURDHRQA-UHFFFAOYSA-N	MYXJYUBURDHRQA	CC(C)(C)c1noc(NC(=O)c2cc(OCC3CC3)ncc2)c1	CC(C)(C)c1noc(NC(=O)c2cc(OCC3CC3)ncc2)c1	N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(cyclopropylmethoxy)pyridine-4-carboxamide	N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(cyclopropylmethoxy)pyridine-4-carboxamide;2034493-23-5;N-(3-(tert-butyl)isoxazol-5-yl)-2-(cyclopropylmethoxy)isonicotinamide;AKOS026690062;F6475-6011;Row62197	315.158292	2.4557600000000006	both	mcescaf	pluskal_nencka_mce_5001_F22_id
NZYAANONWPRUML-UHFFFAOYSA-N	NZYAANONWPRUML	CC(=O)Oc1ccc2c(=O)c(-c3cn(-c4ccccc4)nc3)c(C(F)(F)F)oc2c1C	CC(=O)Oc1ccc2c(=O)c(-c3cn(-c4ccccc4)nc3)c(C(F)(F)F)oc2c1C	8-methyl-4-oxo-3-(1-phenyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-4H-chromen-7-yl acetate	8-methyl-4-oxo-3-(1-phenyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-4H-chromen-7-yl acetate;STK972323;AKOS003621555;[8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate;AF-399/14944317;8-ME-4-OXO-3-(1-PH-1H-PYRAZOL-4-YL)-2-(TRIFLUOROMETHYL)-4H-CHROMEN-7-YL ACETATE;Row110461	428.098392	4.227830000000003	positive	mcescaf	pluskal_nencka_mce_5001_F22_id
WHXAHCDTQRDEOV-UHFFFAOYSA-N	WHXAHCDTQRDEOV	COc1c(OCC(N)=O)c(Cl)cc(CNc2ncn[nH]2)c1	COc1c(OCC(N)=O)c(Cl)cc(CNc2ncn[nH]2)c1	2-{2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-3-ylamino)methyl]phenoxy}acetamide	2-{2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-3-ylamino)methyl]phenoxy}acetamide;STK283779;AKOS001480199;AN-465/43384107;2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide;Row181333	311.078517	-0.41724	both	mcescaf	pluskal_nencka_mce_5001_G3_id
HFFUYZDZNGKEQM-UHFFFAOYSA-N	HFFUYZDZNGKEQM	Cc1c2cc(Cl)ccc2nc(Sc2nnnn2-c2ccccc2)c1	Cc1c2cc(Cl)ccc2nc(Sc2nnnn2-c2ccccc2)c1	6-chloro-4-methyl-2-quinolinyl 1-phenyl-1H-tetraazol-5-yl sulfide	6-chloro-4-methyl-2-quinolinyl 1-phenyl-1H-tetraazol-5-yl sulfide;6-chloro-4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylquinoline;AF-399/15335407;Z56813662;Row110986	353.050194	3.4343600000000016	positive	mcescaf	pluskal_nencka_mce_5001_G3_id
AKJVVQVPFGGHLO-UHFFFAOYSA-N	AKJVVQVPFGGHLO	Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1	Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1	4-FLUORO-3-METHYL-N-{2-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-8-YL}BENZENE-1-SULFONAMIDE	4-FLUORO-3-METHYL-N-{2-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-8-YL}BENZENE-1-SULFONAMIDE;AKOS024452366	320.074325	1.47379	both	mcescaf	pluskal_nencka_mce_5001_G3_id
RZFOBJHDLWCTRG-UHFFFAOYSA-N	RZFOBJHDLWCTRG	Cc1c(C(=O)NNC(=O)c2ccccc2I)cco1	Cc1c(C(=O)NNC(=O)c2ccccc2I)cco1	N'-(2-iodobenzoyl)-2-methyl-3-furohydrazide	N'-(2-iodobenzoyl)-2-methyl-3-furohydrazide;N'-(2-iodobenzoyl)-2-methylfuran-3-carbohydrazide;STK074857;AKOS000489956;AN-329/12515205;N'-[(2-iodophenyl)carbonyl]-2-methylfuran-3-carbohydrazide;Row166991	369.98144	2.1032900000000003	both	mcescaf	pluskal_nencka_mce_5001_G3_id
KHHOVNXCJBLTMO-UHFFFAOYSA-N	KHHOVNXCJBLTMO	Cn1ccnc1SCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1	Cn1ccnc1SCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1	2-[5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl 1-methyl-1H-imidazol-2-yl sulfide	2-[5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl 1-methyl-1H-imidazol-2-yl sulfide;AO-476/43250267;1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone;Row204240	410.09681	4.326070000000004	positive	mcescaf	pluskal_nencka_mce_5001_G3_id
LQZDWPDDXHQCSM-UHFFFAOYSA-N	LQZDWPDDXHQCSM	Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCOCC2)n1	Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCOCC2)n1	1203422-37-0	1203422-37-0;1-(2,3-dimethylphenyl)-3-(2-((2-methyl-6-morpholinopyrimidin-4-yl)amino)ethyl)urea;1-(2,3-dimethylphenyl)-3-(2-{[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)urea;1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea;AKOS024516201;VU0649420-1;SR-01000924080;SR-01000924080-1;F5628-0025;Row77671	384.227374	1.1661000000000006	both	mcescaf	pluskal_nencka_mce_5001_G3_id
ZJTNXSAIKHZTFK-UHFFFAOYSA-N	ZJTNXSAIKHZTFK	N#Cc1c(NCCc2ccc(Br)cc2)nccc1	N#Cc1c(NCCc2ccc(Br)cc2)nccc1	2-{[2-(4-bromophenyl)ethyl]amino}pyridine-3-carbonitrile	2-{[2-(4-bromophenyl)ethyl]amino}pyridine-3-carbonitrile;2396220-42-9;AKOS040725175;F6755-6839;Row98295	301.021459	2.880350000000001	positive	mcescaf	pluskal_nencka_mce_5001_G3_id
MIPAVLQBYUJVHJ-UHFFFAOYSA-N	MIPAVLQBYUJVHJ	Cc1c(-n2nnnc2C(C)(C)N=Cc2c(Cl)cc(Cl)cc2)c(C)ccc1	Cc1c(-n2nnnc2C(C)(C)N=Cc2c(Cl)cc(Cl)cc2)c(C)ccc1	SMR000163661	SMR000163661;MLS000543834;CHEMBL3194051;HMS2371L14;N-(2,4-dichlorobenzylidene)-N-{1-[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]-1-methylethyl}amine;Row129689	387.101751	4.531290000000004	missing	mcescaf	pluskal_nencka_mce_5001_G3_id
GIILDSMAVKBKOU-UHFFFAOYSA-N	GIILDSMAVKBKOU	CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F	CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F	ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate	ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate;ethyl 4-oxo-2,2-bis(trifluoromethyl)-1,4-dihydroquinazoline-3(2H)-carboxylate;170029-40-0;ethyl 4-oxo-2,2-bis(trifluoromethyl)-1,4-dihydro-3(2H)-quinazolinecarboxylate;ChemDiv3_004416;HMS1485I16;STL324750;AKOS001657027;IDI1_022326;AG-389/32211063;BRD-K37028229-001-01-6;Row119566	356.059562	3.0963800000000017	negative	mcescaf	pluskal_nencka_mce_5001_G4_id
MMPPZCMZWXPFAW-UHFFFAOYSA-N	MMPPZCMZWXPFAW	Clc1ccc(OCCCN2CCCCC2)c2ccccc12	Clc1ccc(OCCCN2CCCCC2)c2ccccc12	4-chloro-1-naphthyl 3-(1-piperidinyl)propyl ether	4-chloro-1-naphthyl 3-(1-piperidinyl)propyl ether;1-[3-(4-chloronaphthalen-1-yl)oxypropyl]piperidine;AJ-292/13998254;Z3223552050;Row140307	303.138992	3.857170000000004	positive	mcescaf	pluskal_nencka_mce_5001_G4_id
ANJZLJIAEZIZAG-UHFFFAOYSA-N	ANJZLJIAEZIZAG	CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12	CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12	N-methyl-N'-[(5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9-ylsulfanyl)acetyl]urea	N-methyl-N'-[(5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9-ylsulfanyl)acetyl]urea;AO-476/43305925;N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-ylsulfanyl)acetamide;Row204280	320.105545	0.1191599999999999	both	mcescaf	pluskal_nencka_mce_5001_G4_id
YBQYXEWIWBMAFY-UHFFFAOYSA-N	YBQYXEWIWBMAFY	CC(NC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1)c1ccc(F)cc1	CC(NC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1)c1ccc(F)cc1	N-[1-(4-fluorophenyl)ethyl]-1-{4-oxo-7-phenyl-3H,4H-thieno[3,2-d]pyrimidin-2-yl}piperidine-3-carboxamide	N-[1-(4-fluorophenyl)ethyl]-1-{4-oxo-7-phenyl-3H,4H-thieno[3,2-d]pyrimidin-2-yl}piperidine-3-carboxamide	480.199525	3.133580000000001	missing	mcescaf	pluskal_nencka_mce_5001_G4_id
QGVRQSQNPBPTDM-UHFFFAOYSA-N	QGVRQSQNPBPTDM	Cc1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)o1	Cc1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)o1	2-(5-methylfuran-2-yl)-5-({[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-1,3,4-oxadiazole	2-(5-methylfuran-2-yl)-5-({[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-1,3,4-oxadiazole;STK665700;AKOS005536175;AO-080/43441915;2-(5-methyl-2-furyl)-5-({[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]thio}methyl)-1,3,4-oxadiazole;2-(5-methylfuran-2-yl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole;Row196628	346.019432	3.064350000000002	positive	mcescaf	pluskal_nencka_mce_5001_G4_id
LCEIJXHYLMTOLK-UHFFFAOYSA-N	LCEIJXHYLMTOLK	CN(C)c1cccc(C(=O)N2CCCN(C3CCOC3)CC2)c1	CN(C)c1cccc(C(=O)N2CCCN(C3CCOC3)CC2)c1	2310099-27-3	2310099-27-3;N,N-dimethyl-3-[4-(oxolan-3-yl)-1,4-diazepane-1-carbonyl]aniline;(3-(dimethylamino)phenyl)(4-(tetrahydrofuran-3-yl)-1,4-diazepan-1-yl)methanone;AKOS040703484;F6556-5445;[3-(dimethylamino)phenyl]-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]methanone;Row58635	317.210327	1.25408	positive	mcescaf	pluskal_nencka_mce_5001_G4_id
ZWZHLDMNSVZYFP-UHFFFAOYSA-N	ZWZHLDMNSVZYFP	CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1	CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1	(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone	(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone;STK317386;AKOS003753378;(4-chloro-2,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone;AK-968/41022691;1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol;Row160365	324.060088	1.7452	both	mcescaf	pluskal_nencka_mce_5001_G4_id
BAWQJSIFMPSIGJ-UHFFFAOYSA-N	BAWQJSIFMPSIGJ	Cc1ccc(-c2c(C)sc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)n2)cc1	Cc1ccc(-c2c(C)sc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)n2)cc1	2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide	2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;347366-72-7;2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;ChemDiv3_002829;Oprea1_352381;Oprea1_447243;HMS1481A13;STL036534;STL479407;AKOS001656428;AKOS005647444;AKOS016312300;EU-0043718;AF-399/40713302;SR-01000482475;SR-01000482475-1;BRD-A67986375-001-01-2;2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methyl-N-[(2Z)-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2(3H)-ylidene]butanamide;2-(1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)-3-METHYL-N-[5-METHYL-4-(4-METHYLPHENYL)-1,3-THIAZOL-2-YL]BUTANAMIDE;Row111704	433.146013	3.7067700000000032	both	mcescaf	pluskal_nencka_mce_5001_G4_id
HOYFFJLUYUZTDO-UHFFFAOYSA-N	HOYFFJLUYUZTDO	Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1	Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1	315695-34-2	315695-34-2;2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide;2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide;2-((4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio)-N-(2-(2-hydroxyethoxy)ethyl)acetamide;MLS000677999;CHEMBL1340275;HMS2634G03;HMS3361M08;MFCD02329921;STL079696;AKOS000527487;SMR000285959;AB00596239-02;AF-399/40634577;Z56865259;F0876-0024;Row111557	356.097683	0.0810800000000001	both	mcescaf	pluskal_nencka_mce_5001_G5_id
DYIKSDROIQMTAK-UHFFFAOYSA-N	DYIKSDROIQMTAK	CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1	CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1	1351610-66-6	"1351610-66-6;Row79685;2-(4-(1-ethyl-1H-imidazol-2-yl)piperazin-1-yl)-N-(2-methoxyethyl)acetamide dihydrochloride;2-[4-(1-ethyl-1H-imidazol-2-yl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide dihydrochloride;AKOS026685273;VU0635109-1;F5096-0184;""2-[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide;dihydrochloride"""	295.200825	-0.5930099999999976	positive	mcescaf	pluskal_nencka_mce_5001_G5_id
HORCGJMRBJYTLF-UHFFFAOYSA-N	HORCGJMRBJYTLF	CC1CN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC(C)O1	CC1CN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC(C)O1	6-bromo-3-(2,6-dimethylmorpholine-4-carbonyl)-2H-chromen-2-one	6-bromo-3-(2,6-dimethylmorpholine-4-carbonyl)-2H-chromen-2-one;431067-50-4;6-bromo-3-(2,6-dimethylmorpholine-4-carbonyl)chromen-2-one;HORCGJMRBJYTLF-UHFFFAOYSA-N;Oprea1_679148;IFLab1_004788;HMS1425J14;STK770892;AKOS001286872;AKOS016300621;CCG-317500;IDI1_010543;EU-0045482;Z27727129;F1132-0645;6-bromo-3-[(2,6-dimethylmorpholin-4-yl)carbonyl]-2H-chromen-2-one;Chromen-2-one, 6-bromo-3-(2,6-dimethylmorpholine-4-carbonyl)-;Row211458	365.02627	3.2216600000000017	positive	mcescaf	pluskal_nencka_mce_5001_G5_id
RQFUZGWPQBBXEJ-UHFFFAOYSA-N	RQFUZGWPQBBXEJ	COCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)n[nH]2)sc2c1CCCC2	COCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)n[nH]2)sc2c1CCCC2	STK575050	STK575050;AKOS002201624;AKOS005499846;(5Z)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide;Z1213670833;5-(2-hydroxyphenyl)-N-{3-[(2-methoxyethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1H-pyrazole-3-carboxamide;Row234402	440.151826	1.90922	both	mcescaf	pluskal_nencka_mce_5001_G5_id
VGMPGMXGIGOFGD-UHFFFAOYSA-N	VGMPGMXGIGOFGD	Cc1ccc(Oc2nc(-c3ccccc3)nc(-n3ncc(C#N)c3N)c2)cc1	Cc1ccc(Oc2nc(-c3ccccc3)nc(-n3ncc(C#N)c3N)c2)cc1	5-amino-1-[6-(4-methylphenoxy)-2-phenyl-4-pyrimidinyl]-1H-pyrazole-4-carbonitrile	5-amino-1-[6-(4-methylphenoxy)-2-phenyl-4-pyrimidinyl]-1H-pyrazole-4-carbonitrile;CHEMBL3823013;5-amino-1-[6-(4-methylphenoxy)-2-phenylpyrimidin-4-yl]pyrazole-4-carbonitrile;AP-501/40805872;Row218273	368.138559	1.89902	missing	mcescaf	pluskal_nencka_mce_5001_G5_id
ZITWEKFFTFKPCB-UHFFFAOYSA-N	ZITWEKFFTFKPCB	COCCn1c(C)cc(C(=O)CSc2c(C#N)c(C)cc(C)n2)c1C	COCCn1c(C)cc(C(=O)CSc2c(C#N)c(C)cc(C)n2)c1C	690961-43-4	690961-43-4;2-((2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)thio)-4,6-dimethylnicotinonitrile;2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile;2-({2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-4,6-dimethylpyridine-3-carbonitrile;SMR000075605;MLS000063789;2-({2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile;MLS002546206;CHEMBL1334012;HMS2322L17;AKOS000813111;VU0185642-4;AQ-750/42050971;SR-01000272414;SR-01000272414-1;Z17899515;F3284-8584;2-({2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-4,6-dimethylnicotinonitrile;Row231960	357.151098	3.1735900000000017	positive	mcescaf	pluskal_nencka_mce_5001_G5_id
MPASIGMWVBKWGB-UHFFFAOYSA-N	MPASIGMWVBKWGB	O=c1c2c(nc(-c3ccco3)n1-c1cc3c(cc1)OCCO3)n(-c1ccc(Cl)cc1)nc2	O=c1c2c(nc(-c3ccco3)n1-c1cc3c(cc1)OCCO3)n(-c1ccc(Cl)cc1)nc2	1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-furyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one	1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-furyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one;1-(4-CHLOROPHENYL)-5-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-6-(FURAN-2-YL)-1H,4H,5H-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE;MFCD11503126;AKOS001809402;CCG-131061;AP-064/43237368;1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-4-one;Row209887	446.078183	3.0426100000000007	positive	mcescaf	pluskal_nencka_mce_5001_G5_id
NUVNFNVJYJQLRA-OLZOCXBDSA-N	NUVNFNVJYJQLRA	CC(C)(C)OC(=O)N1CC(C(=O)O)C(c2cc(F)ccc2)C1	CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2cc(F)ccc2)C1	301226-53-9	301226-53-9;trans-1-(tert-Butoxycarbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid;BOC-TRANS-4-(3-FLUOROPHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID;Trans-1-Boc-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid;Boc-(+/-)-trans-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid;(3R,4S)-1-(tert-Butoxycarbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid;BOC-(+/-)-TRANS-4-(3-FLUORO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID;2227704-95-0;trans-1-Boc-4-(3-fluorophenyl)-pyrrolidine-3-carboxylic acid;SCHEMBL13858511;DTXSID90660814;MFCD06659258;AKOS015841323;AKOS015898170;CS-0053783;EN300-1454724;BOC-(TRANS)-4-(3-FLUORO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID;(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid;Boc-(+/-)-trans-4-(3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid, AldrichCPR;rac-(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid	309.137636	2.806090000000001	negative	mcescaf	pluskal_nencka_mce_5001_G5_id
RBXIMXKIFBSCDB-UHFFFAOYSA-N	RBXIMXKIFBSCDB	CCCCSc1nnc(CSc2nn3c(C)cc(C)nc3n2)o1	CCCCSc1nnc(CSc2nn3c(C)cc(C)nc3n2)o1	2-({[5-(butylthio)-1,3,4-oxadiazol-2-yl]methyl}thio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine	2-({[5-(butylthio)-1,3,4-oxadiazol-2-yl]methyl}thio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine;SMR000160786;MLS000545943;CHEMBL1583660;HMS2479B24;2-butylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole;AN-646/40633595;Row182975	350.098351	2.7142800000000014	positive	mcescaf	pluskal_nencka_mce_5001_G6_id
RLRNIGHOFPEVMO-UHFFFAOYSA-N	RLRNIGHOFPEVMO	CCOc1c(F)ccc(S(=O)(=O)NC2CCCCC2C)c1	CCOc1c(F)ccc(S(=O)(=O)NC2CCCCC2C)c1	853902-91-7	853902-91-7;3-ethoxy-4-fluoro-N-(2-methylcyclohexyl)benzene-1-sulfonamide;3-ethoxy-4-fluoro-N-(2-methylcyclohexyl)benzenesulfonamide;AKOS002315844;AKOS016323659;Z1172171184;Row213582	315.130443	2.510980000000001	missing	mcescaf	pluskal_nencka_mce_5001_G6_id
NTENGTZEILUSRZ-UHFFFAOYSA-N	NTENGTZEILUSRZ	CCn1c2ccccc2c2c1nc(SCC(=O)OCC(=O)N(c1ccccc1)c1ccccc1)nn2	CCn1c2ccccc2c2c1nc(SCC(=O)OCC(=O)N(c1ccccc1)c1ccccc1)nn2	2-(diphenylamino)-2-oxoethyl [(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate	2-(diphenylamino)-2-oxoethyl [(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate;Oprea1_370162;Oprea1_451110;STK122723;AKOS000713181;[2-oxo-2-(N-phenylanilino)ethyl] 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate;AG-690/15434891;2-(DIPHENYLAMINO)-2-OXOETHYL 2-[(5-ETHYL-5H-[1,2,4]TRIAZINO[5,6-B]INDOL-3-YL)SULFANYL]ACETATE;Row128542	497.152161	3.273530000000002	positive	mcescaf	pluskal_nencka_mce_5001_G6_id
PMYWDSQWIZHMFB-UHFFFAOYSA-N	PMYWDSQWIZHMFB	O=C(c1ccncc1)N1CC(Oc2nc3ccccc3s2)C1	O=C(c1ccncc1)N1CC(Oc2nc3ccccc3s2)C1	1787918-54-0	1787918-54-0;(3-(benzo[d]thiazol-2-yloxy)azetidin-1-yl)(pyridin-4-yl)methanone;2-{[1-(pyridine-4-carbonyl)azetidin-3-yl]oxy}-1,3-benzothiazole;AKOS024547051;CCG-337142;F6276-0555;[3-(1,3-benzothiazol-2-yloxy)azetidin-1-yl]-pyridin-4-ylmethanone;Row75710	311.072848	1.6491600000000002	positive	mcescaf	pluskal_nencka_mce_5001_G6_id
JMYMPFXGXNZPDG-UHFFFAOYSA-N	JMYMPFXGXNZPDG	Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)cc1	Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)cc1	1-{2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-3,4-dihydroquinolin-1(2H)-yl]ethyl}pyrrolidine-2,5-dione	1-{2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-3,4-dihydroquinolin-1(2H)-yl]ethyl}pyrrolidine-2,5-dione;CDS1_002888;ChemDiv1_022664;Oprea1_219748;DivK1c_003928;HMS651G04;STK080169;AKOS001620459;AKOS021993558;1-[2-oxo-2-(2,2,4-trimethyl-4-(4-methylphenyl)-3,4-dihydro-1(2H)-quinolinyl)ethyl]-2,5-pyrrolidinedione;1-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]ethyl]pyrrolidine-2,5-dione;AK-968/11657016;SR-01000449859;SR-01000449859-1;Row149413	404.209993	3.420580000000003	positive	mcescaf	pluskal_nencka_mce_5001_G6_id
YRGDXZMDQIRBQZ-UHFFFAOYSA-N	YRGDXZMDQIRBQZ	CCc1cc(C(=O)OC)c(NC(=O)c2cccc3ccccc23)s1	CCc1cc(C(=O)OC)c(NC(=O)c2cccc3ccccc23)s1	Oprea1_587263	Oprea1_587263;methyl 5-ethyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate;STK452658;AKOS003293711;methyl 5-ethyl-2-(1-naphthoylamino)thiophene-3-carboxylate;methyl 5-ethyl-2-[(naphthalen-1-ylcarbonyl)amino]thiophene-3-carboxylate;Row155521	339.092914	3.529440000000002	positive	mcescaf	pluskal_nencka_mce_5001_G6_id
LYQITOOUNHNBPY-UHFFFAOYSA-N	LYQITOOUNHNBPY	CCOC(=O)c1c(C)nc(NCCOCc2ccccc2)s1	CCOC(=O)c1c(C)nc(NCCOCc2ccccc2)s1	ethyl 2-{[2-(benzyloxy)ethyl]amino}-4-methyl-1,3-thiazole-5-carboxylate	ethyl 2-{[2-(benzyloxy)ethyl]amino}-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-(2-phenylmethoxyethylamino)-1,3-thiazole-5-carboxylate;445264-95-9;CCG-22152;STK842325;AKOS001672702;EU-0080490;AL-281/41291958;Row163553	320.119464	2.712180000000001	positive	mcescaf	pluskal_nencka_mce_5001_G6_id
BXSFBWMUDQFSEB-UHFFFAOYSA-N	BXSFBWMUDQFSEB	CC(=O)Nc1c(N)cc(Oc2cc(N)c(NC(C)=O)cc2)cc1	CC(=O)Nc1c(N)cc(Oc2cc(N)c(NC(C)=O)cc2)cc1	N-{4-[4-(acetylamino)-3-aminophenoxy]-2-aminophenyl}acetamide	N-{4-[4-(acetylamino)-3-aminophenoxy]-2-aminophenyl}acetamide;N,N'-(Oxybis(2-amino-4,1-phenylene))diacetamide;4824-81-1;starbld0005206;Oprea1_007791;Oprea1_453769;N-[4-(4-acetamido-3-aminophenoxy)-2-aminophenyl]acetamide;STK026057;AKOS000491334;CS-0368035;AN-329/41189583;SR-01000262418;N,N'-[oxybis(2-aminobenzene-4,1-diyl)]diacetamide;SR-01000262418-1	314.13789	0.11284	both	mcescaf	pluskal_nencka_mce_5001_G6_id
MLQVSITWGBNCSG-UHFFFAOYSA-N	MLQVSITWGBNCSG	Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12	Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12	STL009740	STL009740;AKOS022089088;6-chloro-7-hydroxy-4-methyl-3-(2-oxo-2-{4-[2-(2-pyridinyl)ethyl]-1-piperazinyl}ethyl)-2H-chromen-2-one;6-chloro-7-hydroxy-4-methyl-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-2H-chromen-2-one;6-chloro-7-hydroxy-4-methyl-3-[2-oxo-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethyl]chromen-2-one;Row192406	441.145534	2.6297500000000005	both	mcescaf	pluskal_nencka_mce_5001_G7_id
GBALWYGHLDPXRV-UHFFFAOYSA-N	GBALWYGHLDPXRV	O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1	O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1	SMR000071673	SMR000071673;MLS000062986;6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid;6-{[(2,5-dichlorophenyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid;Oprea1_298070;Oprea1_426660;MLS002541338;CHEMBL1468555;BDBM59715;cid_2930332;HMS2386O15;STK268215;AKOS003237221;AKOS017269194;NCGC00053540-02;AG-690/12868644;SR-01000254477;SR-01000254477-1;6-[(2,5-dichloroanilino)carbonyl]-3-cyclohexene-1-carboxylic acid;N-(2,5-DICHLOROPHENYL)-1,2,3,6-TETRAHYDROPHTHALAMIC ACID;6-[(2,5-dichloroanilino)-oxomethyl]-1-cyclohex-3-enecarboxylic acid;6-[[2,5-bis(chloranyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;Row126777	313.027249	3.218290000000001	both	mcescaf	pluskal_nencka_mce_5001_G7_id
BRAAUNMWRLDOLQ-UHFFFAOYSA-N	BRAAUNMWRLDOLQ	CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1	CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1	N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(thiophen-2-yl)acetamide	N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(thiophen-2-yl)acetamide;2097917-97-8;AKOS032468438;F6562-4045;N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-thiophen-2-ylacetamide;Row72024	316.135782	1.2755599999999996	positive	mcescaf	pluskal_nencka_mce_5001_G7_id
CZAVVPWANUGMGE-UHFFFAOYSA-N	CZAVVPWANUGMGE	Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1	Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1	2380185-63-5	2380185-63-5;[5-(4-fluorophenyl)-14-methyl-7-(propan-2-ylsulfanyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-11-yl]methanol;AKOS040707528;[5-(4-Fluorophenyl)-14-methyl-7-propan-2-ylsulfanyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol;Row84804	397.126026	3.043730000000001	positive	mcescaf	pluskal_nencka_mce_5001_G7_id
YHZPBAYMSWWXNS-UHFFFAOYSA-N	YHZPBAYMSWWXNS	O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1	O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1	N-{[3-(TRIFLUOROMETHYL)PHENYL]METHYL}-4H,5H,6H,7H-PYRAZOLO[1,5-A]PYRIDINE-2-CARBOXAMIDE	N-{[3-(TRIFLUOROMETHYL)PHENYL]METHYL}-4H,5H,6H,7H-PYRAZOLO[1,5-A]PYRIDINE-2-CARBOXAMIDE;AKOS021958222	323.124547	2.9493600000000013	positive	mcescaf	pluskal_nencka_mce_5001_G7_id
BYPIAHBBNMAQGI-UHFFFAOYSA-N	BYPIAHBBNMAQGI	Cc1c(C)c(O)c(-c2n[nH]c(C(=O)Nc3nnc(CC(C)C)s3)c2)cc1	Cc1c(C)c(O)c(-c2n[nH]c(C(=O)Nc3nnc(CC(C)C)s3)c2)cc1	STK584344	STK584344;AKOS002264275;AKOS005507909;Row182850	371.141596	2.2595600000000005	both	mcescaf	pluskal_nencka_mce_5001_G7_id
GIIHFQIAHJFSGZ-UHFFFAOYSA-N	GIIHFQIAHJFSGZ	O=C(NCc1cc(N2CCCC2=O)cnc1)c1cc(F)cnc1	O=C(NCc1cc(N2CCCC2=O)cnc1)c1cc(F)cnc1	5-fluoro-N-{[5-(2-oxopyrrolidin-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide	5-fluoro-N-{[5-(2-oxopyrrolidin-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide;2097866-89-0;5-fluoro-N-[[5-(2-oxopyrrolidin-1-yl)pyridin-3-yl]methyl]pyridine-3-carboxamide;AKOS032468335;F6562-2077;Row59889	314.117904	1.1824699999999997	both	mcescaf	pluskal_nencka_mce_5001_G7_id
IRLJRBGBYUEHMT-UHFFFAOYSA-N	IRLJRBGBYUEHMT	O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1	O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1	2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl}acetamide	2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl}acetamide;2415509-86-1;AKOS040697707;Row73669	383.145676	1.56368	both	mcescaf	pluskal_nencka_mce_5001_G7_id
ZNXIFBGUFUYJKD-UHFFFAOYSA-N	ZNXIFBGUFUYJKD	Clc1cc(Cl)c(Cc2noc(-c3cccs3)n2)cc1	Clc1cc(Cl)c(Cc2noc(-c3cccs3)n2)cc1	3-(2,4-dichlorobenzyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole	3-(2,4-dichlorobenzyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole;3-(2,4-dichlorobenzyl)-5-(2-thienyl)-1,2,4-oxadiazole;3-[(2,4-dichlorophenyl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole;STK115833;AKOS005399797;Row121372	309.973439	4.206260000000002	missing	mcescaf	pluskal_nencka_mce_5001_G8_id
NHZOXDXBXVNNBV-UBKPWBPPSA-N	NHZOXDXBXVNNBV	O=C(NN=Cc1cocc1)c1c(Cl)c2c(cccc2Cl)s1	O=C(N/N=C/c1cocc1)c1c(Cl)c2c(cccc2Cl)s1	3,4-dichloro-N'-(3-furylmethylene)-1-benzothiophene-2-carbohydrazide	3,4-dichloro-N'-(3-furylmethylene)-1-benzothiophene-2-carbohydrazide;STK452963;AKOS003294228;3,4-dichloro-N-[(E)-furan-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide;AK-968/15603700;3,4-dichloro-N'-[(E)-furan-3-ylmethylidene]-1-benzothiophene-2-carbohydrazide;Row155617	337.968354	4.02716	positive	mcescaf	pluskal_nencka_mce_5001_G8_id
OLZRNKZWIOFYRI-UHFFFAOYSA-N	OLZRNKZWIOFYRI	COc1c(OC)cc(C(NC(=O)NCCc2c[nH]c3c2cc(F)cc3)C(C)C)cc1	COc1c(OC)cc(C(NC(=O)NCCc2c[nH]c3c2cc(F)cc3)C(C)C)cc1	1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea	1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;STL569815;AKOS030522840;AO-022/43514491;Z3247508787;Row194898	413.21147	3.1005400000000014	both	mcescaf	pluskal_nencka_mce_5001_G8_id
FSEOPJIGTIEFRA-UHFFFAOYSA-N	FSEOPJIGTIEFRA	CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1	CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1	N-[5-(1-Ethyl-propyl)-[1,3,4]thiadiazol-2-yl]-2-phenylmethanesulfonyl-acetamide	N-[5-(1-Ethyl-propyl)-[1,3,4]thiadiazol-2-yl]-2-phenylmethanesulfonyl-acetamide;MLS000529059;BAS 09533004;CHEMBL1877901;HMS1693K13;HMS2335I04;2-benzylsulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide;STK159021;AKOS000654636;SMR000121534;AJ-292/42648573;SR-01000367289;SR-01000367289-1;2-(benzylsulfonyl)-N-[5-(1-ethylpropyl)-1,3,4-thiadiazol-2-yl]acetamide;2-(benzylsulfonyl)-N-[5-(pentan-3-yl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-(PENTAN-3-YL)-1,3,4-THIADIAZOL-2-YL]-2-PHENYLMETHANESULFONYLACETAMIDE;Row142063	367.102434	2.505170000000001	both	mcescaf	pluskal_nencka_mce_5001_G8_id
HNSKSRGRCHFHDQ-UHFFFAOYSA-N	HNSKSRGRCHFHDQ	CC(C)(C)C1CCC(=NNS(=O)(=O)c2ccc(Br)cc2)CC1	CC(C)(C)C1CCC(=NNS(=O)(=O)c2ccc(Br)cc2)CC1	4-bromo-N'-(4-tert-butylcyclohexylidene)benzenesulfonohydrazide	4-bromo-N'-(4-tert-butylcyclohexylidene)benzenesulfonohydrazide;MLS000549613;CHEMBL1302250;HMS2326L12;4-bromo-N-[(4-tert-butylcyclohexylidene)amino]benzenesulfonamide;STK439067;AKOS003276538;SMR000113538;AK-968/40369171;Row157668	386.066361	4.211690000000004	missing	mcescaf	pluskal_nencka_mce_5001_G8_id
LYUHIWZTTHBMRO-UHFFFAOYSA-N	LYUHIWZTTHBMRO	CCc1c2nc(NCCCN3CCCC3=O)sc2ccc1	CCc1c2nc(NCCCN3CCCC3=O)sc2ccc1	1-{3-[(4-ethyl-1,3-benzothiazol-2-yl)amino]propyl}pyrrolidin-2-one	1-{3-[(4-ethyl-1,3-benzothiazol-2-yl)amino]propyl}pyrrolidin-2-one;2640896-47-3;AKOS040724853;F6754-9439;Row97391	303.140533	2.41936	positive	mcescaf	pluskal_nencka_mce_5001_G8_id
GYLOXQCAFZBLLX-UHFFFAOYSA-N	GYLOXQCAFZBLLX	COc1c(OC)cc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1	COc1c(OC)cc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1	N-[2-(3,4-dimethoxyphenyl)-1-methylethyl]-6-methyl-4-oxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide	N-[2-(3,4-dimethoxyphenyl)-1-methylethyl]-6-methyl-4-oxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide;STK665462;AKOS003406868;AKOS022143152;AO-080/43441606;N-[1-(3,4-DIMETHOXYPHENYL)-2-PROPANYL]-6-METHYL-4-OXO-1,2-DIHYDRO-4H-PYRROLO[3,2,1-IJ]QUINOLINE-8-SULFONAMIDE;N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-6-methyl-4-oxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide;N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-6-sulfonamide;Row196440	442.156243	2.06723	both	mcescaf	pluskal_nencka_mce_5001_G8_id
KQADBMKKOWXYRO-UHFFFAOYSA-N	KQADBMKKOWXYRO	O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CCCC1	O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CCCC1	1021227-88-2	1021227-88-2;N-(4-(3-(cyclopentylamino)-3-oxopropyl)thiazol-2-yl)-4-fluorobenzamide;N-{4-[2-(cyclopentylcarbamoyl)ethyl]-1,3-thiazol-2-yl}-4-fluorobenzamide;AKOS024503399;VU0639225-1;F5254-0225;N-[4-[3-(cyclopentylamino)-3-oxopropyl]-1,3-thiazol-2-yl]-4-fluorobenzamide;Row75927	361.126026	3.035870000000002	both	mcescaf	pluskal_nencka_mce_5001_G8_id
ORKOMYJUQLPMFR-UHFFFAOYSA-N	ORKOMYJUQLPMFR	O=C1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1c1nccs1	O=C1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1c1nccs1	3-oxo-N,N-diphenyl-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide	3-oxo-N,N-diphenyl-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide;2309347-80-4;3-oxo-N,N-diphenyl-4-(thiazol-2-yl)piperazine-1-carboxamide;AKOS040705456;F6573-8042;Row86204	378.115047	2.608170000000001	positive	mcescaf	pluskal_nencka_mce_5001_G9_id
WXVXGPPVLCPYJQ-UHFFFAOYSA-N	WXVXGPPVLCPYJQ	COCCNc1nc2nccnc2c(Nc2ccc(OC)cc2)n1	COCCNc1nc2nccnc2c(Nc2ccc(OC)cc2)n1	941881-86-3	941881-86-3;{2-[(2-methoxyethyl)amino]pteridin-4-yl}(4-methoxyphenyl)amine;N2-(2-methoxyethyl)-N4-(4-methoxyphenyl)pteridine-2,4-diamine;STK944136;AKOS002329304;CCG-307606;F2359-0251;2-N-(2-methoxyethyl)-4-N-(4-methoxyphenyl)pteridine-2,4-diamine;N~2~-(2-methoxyethyl)-N~4~-(4-methoxyphenyl)pteridine-2,4-diamine;Row80482	326.149124	0.19764	positive	mcescaf	pluskal_nencka_mce_5001_G9_id
AYMLXGUGXDWTRH-UHFFFAOYSA-N	AYMLXGUGXDWTRH	COCCNC(=O)CN1C=CN2NC3CCCCC3C2C1=O	COCCNC(=O)CN1C=CN2NC3CCCCC3C2C1=O	N-(2-methoxyethyl)-2-{1-oxo-1H,2H,7H,8H,9H,10H-pyrazino[1,2-b]indazol-2-yl}acetamide	N-(2-methoxyethyl)-2-{1-oxo-1H,2H,7H,8H,9H,10H-pyrazino[1,2-b]indazol-2-yl}acetamide;2324951-74-6;Row75555	308.184841	-0.1899999999999979	missing	mcescaf	pluskal_nencka_mce_5001_G9_id
KSTSDLUYSOEMSF-UHFFFAOYSA-N	KSTSDLUYSOEMSF	CCn1cc(-c2noc(CNC(=O)c3cc(F)cc(F)c3)n2)cn1	CCn1cc(-c2noc(CNC(=O)c3cc(F)cc(F)c3)n2)cn1	2034229-71-3	2034229-71-3;N-((3-(1-ethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl)methyl)-3,5-difluorobenzamide;N-[[3-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluorobenzamide;N-{[3-(1-ethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,5-difluorobenzamide;AKOS026704223;F6559-3487;Row70851	333.103731	1.67176	both	mcescaf	pluskal_nencka_mce_5001_G9_id
YPKAQKFLJNBJHJ-UHFFFAOYSA-N	YPKAQKFLJNBJHJ	N#Cc1ccc(CN2CCC(NC(=O)CC3NC(=O)c4ccccc4NC3=O)CC2)cc1	N#Cc1ccc(CN2CCC(NC(=O)CC3NC(=O)c4ccccc4NC3=O)CC2)cc1	STL566550	STL566550;AKOS037447038;AKOS037623812;N-[1-(4-cyanobenzyl)piperidin-4-yl]-2-(2-hydroxy-5-oxo-4,5-dihydro-3H-1,4-benzodiazepin-3-yl)acetamide;N-{1-[(4-CYANOPHENYL)METHYL]PIPERIDIN-4-YL}-2-(2,5-DIOXO-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPIN-3-YL)ACETAMIDE;Row194670	431.19574	1.2349399999999993	both	mcescaf	pluskal_nencka_mce_5001_G9_id
ZLXJDUGOGWJYEG-UHFFFAOYSA-N	ZLXJDUGOGWJYEG	COc1ccc(Oc2coc3c(ccc(OC(=O)c4cc(Br)cnc4)c3)c2=O)cc1	COc1ccc(Oc2coc3c(ccc(OC(=O)c4cc(Br)cnc4)c3)c2=O)cc1	3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 5-bromonicotinate	3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 5-bromonicotinate;371127-57-0;[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate;3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 5-bromopyridine-3-carboxylate;SMR000196767;ChemDivAM_000410;ChemDiv1_010217;Oprea1_178848;Oprea1_345765;MLS000575732;MLS002541058;CHEMBL1399867;HMS616A09;HMS2328C21;STK969160;AKOS001673975;SR-01000495608;SR-01000495608-1;Row107462	467.000449	3.537720000000002	missing	mcescaf	pluskal_nencka_mce_5001_G9_id
JYWHUOURHXHKLW-UHFFFAOYSA-N	JYWHUOURHXHKLW	COc1cc2ccccc2cc1C(=O)Nc1c2CCCCc2no1	COc1cc2ccccc2cc1C(=O)Nc1c2CCCCc2no1	946322-74-3	946322-74-3;3-methoxy-N-(4,5,6,7-tetrahydrobenzo[c]isoxazol-3-yl)-2-naphthamide;3-methoxy-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)naphthalene-2-carboxamide;AKOS024646902;F2414-0093;Row86336	322.131742	2.531930000000001	positive	mcescaf	pluskal_nencka_mce_5001_G9_id
UMSKOHLPVBPRHO-UHFFFAOYSA-N	UMSKOHLPVBPRHO	COc1ccc(SCc2nn(CN3CCOCC3)c(=S)n2-c2ccccc2)cc1	COc1ccc(SCc2nn(CN3CCOCC3)c(=S)n2-c2ccccc2)cc1	Oprea1_549440	Oprea1_549440;STK734279;AKOS001747324;AG-205/40649962;5-{[(4-methoxyphenyl)sulfanyl]methyl}-2-(4-morpholinylmethyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-{[(4-methoxyphenyl)sulfanyl]methyl}-2-(morpholin-4-ylmethyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-{[(4-METHOXYPHENYL)SULFANYL]METHYL}-2-(MORPHOLINOMETHYL)-4-PHENYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE;5-{[(4-methoxyphenyl)thio]methyl}-2-(morpholin-4-ylmethyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;Row118676	428.134068	3.1787500000000017	missing	mcescaf	pluskal_nencka_mce_5001_G9_id
MWVAYBRVMWOVBX-UHFFFAOYSA-N	MWVAYBRVMWOVBX	O=C(OC1C2CCC1C1CN(CCc3ccccc3)CC12)c1ccccc1	O=C(OC1C2CCC1C1CN(CCc3ccccc3)CC12)c1ccccc1	Oprea1_823835	Oprea1_823835;AN-907/14236054;CHEMBL1621412;[4-(2-Phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate;Row189610	361.204179	3.933080000000003	positive	mcescaf	pluskal_nencka_mce_5001_G10_id
ZKXWUYJRISUOBG-UHFFFAOYSA-N	ZKXWUYJRISUOBG	CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1	CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1	N-(2-methylpropyl)-4-[4-(2-methylpropyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide	N-(2-methylpropyl)-4-[4-(2-methylpropyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide;HMS3554B22;AKOS005049468	358.084341	3.461660000000003	both	mcescaf	pluskal_nencka_mce_5001_G10_id
CCDXTSXSHZUOET-UHFFFAOYSA-N	CCDXTSXSHZUOET	Cc1c(-c2ccc(Br)cc2)c2c(ncn(CC(=O)N3CCC(C)CC3)c2=O)s1	Cc1c(-c2ccc(Br)cc2)c2c(ncn(CC(=O)N3CCC(C)CC3)c2=O)s1	5-(4-bromophenyl)-6-methyl-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4(3H)-one	5-(4-bromophenyl)-6-methyl-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4(3H)-one;AKOS002253279;5-(4-bromophenyl)-6-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one;AP-906/42089708;Row223495	459.06161	4.491160000000004	positive	mcescaf	pluskal_nencka_mce_5001_G10_id
JTAJYWIHCNOPRS-UHFFFAOYSA-N	JTAJYWIHCNOPRS	COCCn1ccc2c(OCC(=O)N(C(C)C)C(C)C)cccc2c1=O	COCCn1ccc2c(OCC(=O)N(C(C)C)C(C)C)cccc2c1=O	HMS3523P16	HMS3523P16;MFCD07647388;AKOS002064266;N,N-diisopropyl-2-{[2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinolin-5-yl]oxy}acetamide;2-{[2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinolin-5-yl]oxy}-N,N-bis(propan-2-yl)acetamide	360.204907	2.68116	missing	mcescaf	pluskal_nencka_mce_5001_G10_id
QXHVPXKCJISFLG-UHFFFAOYSA-N	QXHVPXKCJISFLG	COc1cccc(NCC(=O)Nc2ncc(Cc3cc(Cl)ccc3)s2)c1	COc1cccc(NCC(=O)Nc2ncc(Cc3cc(Cl)ccc3)s2)c1	854004-01-6	854004-01-6;N-(5-(3-chlorobenzyl)thiazol-2-yl)-2-((3-methoxyphenyl)amino)acetamide;N-{5-[(3-CHLOROPHENYL)METHYL]-1,3-THIAZOL-2-YL}-2-[(3-METHOXYPHENYL)AMINO]ACETAMIDE;STL021955;AKOS002215572;N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-methoxyanilino)acetamide;VU0508509-1;F3077-0840;N-[5-(3-chlorobenzyl)-1,3-thiazol-2-yl]-N~2~-(3-methoxyphenyl)glycinamide;Row102283	387.080825	3.113450000000001	both	mcescaf	pluskal_nencka_mce_5001_G10_id
ISWSFWCMNOGQOU-UHFFFAOYSA-N	ISWSFWCMNOGQOU	Cc1c(Cl)c(C)c(C#N)c(N2CC(Cn3cc(Cl)cn3)C2)n1	Cc1c(Cl)c(C)c(C#N)c(N2CC(Cn3cc(Cl)cn3)C2)n1	2548998-75-8	2548998-75-8;5-chloro-2-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]azetidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile;AKOS040722913;Row94419	335.070451	2.665080000000001	positive	mcescaf	pluskal_nencka_mce_5001_G10_id
HXGPSSCRYBSENW-UHFFFAOYSA-N	HXGPSSCRYBSENW	COc1c(OC)cc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1	COc1c(OC)cc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1	898441-53-7	898441-53-7;N-(3,4-dimethoxyphenethyl)-2-((6-((2-methylindolin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({6-[(2-methyl-2,3-dihydro-1H-indol-1-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxopyran-3-yl]oxyacetamide;MLS001234197;CHEMBL1529251;HMS3018F11;AKOS024664207;SMR000811752;F2617-0698;Row102114	478.210387	2.3138200000000007	both	mcescaf	pluskal_nencka_mce_5001_G10_id
CJMCSOQCQOKPDT-UHFFFAOYSA-N	CJMCSOQCQOKPDT	O=C(Cc1ccc(Cl)cc1)OCc1noc(-c2cccs2)c1	O=C(Cc1ccc(Cl)cc1)OCc1noc(-c2cccs2)c1	946238-39-7	946238-39-7;(5-(thiophen-2-yl)isoxazol-3-yl)methyl 2-(4-chlorophenyl)acetate;[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl 2-(4-chlorophenyl)acetate;(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(4-chlorophenyl)acetate;AKOS024652940;SR-01000913226;SR-01000913226-1;F2496-1006;Row98336	333.022642	3.852960000000002	missing	mcescaf	pluskal_nencka_mce_5001_G10_id
YGIUYFSZVBGRGE-UHFFFAOYSA-N	YGIUYFSZVBGRGE	Brc1ccc(-c2cn3nc(-c4ccccc4)sc3n2)cc1	Brc1ccc(-c2cn3nc(-c4ccccc4)sc3n2)cc1	6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazole	6-(4-bromophenyl)-2-phenylimidazo[2,1-b][1,3,4]thiadiazole;AQ-143/43099543;Row229541	354.97788	3.913050000000002	missing	mcescaf	pluskal_nencka_mce_5001_G11_id
PEJNDYDLHMJXEJ-UHFFFAOYSA-N	PEJNDYDLHMJXEJ	Cn1cccc1C(CNC(=O)COc1ccc(Cl)cc1)N1CCc2ccccc2C1	Cn1cccc1C(CNC(=O)COc1ccc(Cl)cc1)N1CCc2ccccc2C1	1049404-42-3	1049404-42-3;2-(4-chlorophenoxy)-N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethyl)acetamide;2-(4-chlorophenoxy)-N-[2-(1-methyl-1H-pyrrol-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide;AKOS024503729;F5260-0120;2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]acetamide;Row98408	423.171355	3.346560000000002	both	mcescaf	pluskal_nencka_mce_5001_G11_id
FXYIPNNODLNMQJ-UHFFFAOYSA-N	FXYIPNNODLNMQJ	Cc1c(Cn2ccn3nc(-c4cc5c(cc4)OCO5)cc3c2=O)nc(-c2ccc(OC(C)C)cc2)o1	Cc1c(Cn2ccn3nc(-c4cc5c(cc4)OCO5)cc3c2=O)nc(-c2ccc(OC(C)C)cc2)o1	2-(benzo[d][1,3]dioxol-5-yl)-5-((2-(4-isopropoxyphenyl)-5-methyloxazol-4-yl)methyl)pyrazolo[1,5-a]pyrazin-4(5H)-one	2-(benzo[d][1,3]dioxol-5-yl)-5-((2-(4-isopropoxyphenyl)-5-methyloxazol-4-yl)methyl)pyrazolo[1,5-a]pyrazin-4(5H)-one;AKOS021947273;BRD-K99008570-001-01-8;F3411-3867;2-(1,3-benzodioxol-5-yl)-5-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one;1359484-31-3;Row103761	484.17467	3.119610000000001	positive	mcescaf	pluskal_nencka_mce_5001_G11_id
SBJAAFMZXQXSCV-UHFFFAOYSA-N	SBJAAFMZXQXSCV	CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1	CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1	3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)sulfonyl]phenylamine	3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)sulfonyl]phenylamine;543694-19-5;3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)sulfonyl]aniline;3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]aniline;3-((1,3,3-Trimethyl-6-azabicyclo[3.2.1]Octan-6-yl)sulfonyl)aniline;3-({1,3,3-TRIMETHYL-6-AZABICYCLO[3.2.1]OCTAN-6-YL}SULFONYL)ANILINE;SBJAAFMZXQXSCV-UHFFFAOYSA-N;MLS000549621;SCHEMBL2464149;CHEMBL1579586;HMS2346N19;STK134353;AKOS003277877;AKOS016347487;SMR000113660;CS-0317643;AO-080/42479593;SR-01000103823;SR-01000103823-1;Aniline, 3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonyl)-	308.155849	2.369480000000001	positive	mcescaf	pluskal_nencka_mce_5001_G11_id
CMMXKROLHGTZTO-UHFFFAOYSA-N	CMMXKROLHGTZTO	O=C(NC1CCC2OCCOC2C1)c1ccc(-c2ccccc2)cc1	O=C(NC1CCC2OCCOC2C1)c1ccc(-c2ccccc2)cc1	1902900-12-2	1902900-12-2;N-(octahydro-1,4-benzodioxin-6-yl)-[1,1'-biphenyl]-4-carboxamide;N-(octahydrobenzo[b][1,4]dioxin-6-yl)-[1,1'-biphenyl]-4-carboxamide;AKOS025354378;F6482-2290;N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-phenylbenzamide;Row72900	337.167794	2.985170000000001	positive	mcescaf	pluskal_nencka_mce_5001_G11_id
WHINSLYWTZMMEO-UHFFFAOYSA-N	WHINSLYWTZMMEO	COc1cccc(C(=O)Nc2c3CS(=O)(=O)Cc3nn2C(C)(C)C)c1OC	COc1cccc(C(=O)Nc2c3CS(=O)(=O)Cc3nn2C(C)(C)C)c1OC	449784-51-4	449784-51-4;N-(2-(tert-butyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2,3-dimethoxybenzamide;N-{2-tert-butyl-5,5-dioxo-2H,4H,6H-5lambda6-thieno[3,4-c]pyrazol-3-yl}-2,3-dimethoxybenzamide;Oprea1_182864;AKOS024581831;N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,3-dimethoxybenzamide;VU0493908-1;SR-01000569946;SR-01000569946-1;F0541-0065;Row72441	393.135842	0.8664399999999999	both	mcescaf	pluskal_nencka_mce_5001_G11_id
ZBIJCERRONLKHO-UHFFFAOYSA-N	ZBIJCERRONLKHO	CCOc1ccccc1CNC(=O)Cn1c(CC)nc2c(c(C)no2)c1=O	CCOc1ccccc1CNC(=O)Cn1c(CC)nc2c(c(C)no2)c1=O	N-[(2-ETHOXYPHENYL)METHYL]-2-{6-ETHYL-3-METHYL-4-OXO-4H,5H-[1,2]OXAZOLO[5,4-D]PYRIMIDIN-5-YL}ACETAMIDE	N-[(2-ETHOXYPHENYL)METHYL]-2-{6-ETHYL-3-METHYL-4-OXO-4H,5H-[1,2]OXAZOLO[5,4-D]PYRIMIDIN-5-YL}ACETAMIDE;AKOS021876093	370.164105	1.81535	both	mcescaf	pluskal_nencka_mce_5001_G11_id
LDCGIZWRZRSYLX-UHFFFAOYSA-N	LDCGIZWRZRSYLX	COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1	COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1	5-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one	5-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one;STK851272;AKOS001846626;AKOS005629464;AKOS016305194;(3Z)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(6-oxocyclohexa-2,4-dien-1-ylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one;AO-022/43360148;Z57907179;5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one;5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one;Row192086	473.175084	2.7404100000000016	both	mcescaf	pluskal_nencka_mce_5001_G11_id
JBLRWNJVIUAZQK-UHFFFAOYSA-N	JBLRWNJVIUAZQK	CCN(CC)C(=O)CSc1ncc2c(n1)-c1c(ccc(Cl)c1)N(C)S2(=O)=O	CCN(CC)C(=O)CSc1ncc2c(n1)-c1c(ccc(Cl)c1)N(C)S2(=O)=O	1111409-08-5	1111409-08-5;2-((9-chloro-6-methyl-5,5-dioxido-6H-benzo[c]pyrimido[4,5-e][1,2]thiazin-2-yl)thio)-N,N-diethylacetamide;2-({13-chloro-9-methyl-8,8-dioxo-8lambda6-thia-3,5,9-triazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl}sulfanyl)-N,N-diethylacetamide;AKOS004983750;F3411-3538;2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide;2-[(9-CHLORO-6-METHYL-5,5-DIOXIDO-6H-PYRIMIDO[5,4-C][2,1]BENZOTHIAZIN-2-YL)SULFANYL]-N,N-DIETHYLACETAMIDE;Row83563	426.05871	1.91935	positive	mcescaf	pluskal_nencka_mce_5001_G12_id
GOSRNXCFKLHZRU-UHFFFAOYSA-N	GOSRNXCFKLHZRU	CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1	CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1	4-[3-(benzylsulfanyl)-1H-1,2,4-triazol-1-yl]-6-methyl-2-(methylsulfanyl)pyrimidine	4-[3-(benzylsulfanyl)-1H-1,2,4-triazol-1-yl]-6-methyl-2-(methylsulfanyl)pyrimidine;STL569512;AKOS032426912;AO-022/43514729;4-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-6-methyl-2-methylsulfanylpyrimidine;Row195005	329.076887	2.8644700000000007	positive	mcescaf	pluskal_nencka_mce_5001_G12_id
OQOSGPQPTMLHRP-UHFFFAOYSA-N	OQOSGPQPTMLHRP	CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1	CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1	8-{[2-(4-propoxyphenoxy)ethyl]sulfanyl}-9H-purin-6-amine	8-{[2-(4-propoxyphenoxy)ethyl]sulfanyl}-9H-purin-6-amine;OQOSGPQPTMLHRP-UHFFFAOYSA-N;8-[2-(4-propoxyphenoxy)ethylsulfanyl]-7H-purin-6-amine;CCG-16861;STK523390;AKOS005137859;AN-758/14321003;SR-01000437564;SR-01000437564-1;8-([2-(4-Propoxyphenoxy)ethyl]sulfanyl)-9H-purin-6-amine #;8-[2-(4-Propoxy-phenoxy)-ethylsulfanyl]-9H-purin-6-ylamine;8-{[2-(4-propoxyphenoxy)ethyl]sulfanyl}-9H-purin-6-ylamine;Row189360	345.125946	1.0531399999999995	negative	mcescaf	pluskal_nencka_mce_5001_G12_id
JCJVHPODRVXPSC-UHFFFAOYSA-N	JCJVHPODRVXPSC	O=C(CCc1cc(Cl)c(F)cc1)N1CCC(c2cccs2)S(=O)(=O)CC1	O=C(CCc1cc(Cl)c(F)cc1)N1CCC(c2cccs2)S(=O)(=O)CC1	2034421-82-2	2034421-82-2;4-[3-(3-chloro-4-fluorophenyl)propanoyl]-7-(thiophen-2-yl)-1lambda6,4-thiazepane-1,1-dione;3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxido-7-(thiophen-2-yl)-1,4-thiazepan-4-yl)propan-1-one;AKOS026697589;F6557-0393;3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one;Row64653	415.047891	3.7521800000000014	both	mcescaf	pluskal_nencka_mce_5001_G12_id
ZVGYUVQQYRUETH-UHFFFAOYSA-N	ZVGYUVQQYRUETH	COc1cc(-c2nn(CCN3CCCCC3)c(=O)cc2)c(OC)cc1	COc1cc(-c2nn(CCN3CCCCC3)c(=O)cc2)c(OC)cc1	923091-60-5	923091-60-5;6-(2,5-dimethoxyphenyl)-2-(2-(piperidin-1-yl)ethyl)pyridazin-3(2H)-one;6-(2,5-dimethoxyphenyl)-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydropyridazin-3-one;6-(2,5-dimethoxyphenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one;AKOS024465581;VU0498020-1;F2774-3055;Row64620	343.189592	2.00845	positive	mcescaf	pluskal_nencka_mce_5001_G12_id
AUYNUKMJPCKDOM-UHFFFAOYSA-N	AUYNUKMJPCKDOM	CCCc1ccc(C(=O)NC(Cn2ccnn2)C(C)C)cc1	CCCc1ccc(C(=O)NC(Cn2ccnn2)C(C)C)cc1	2034561-58-3	2034561-58-3;N-(3-methyl-1-(1H-1,2,3-triazol-1-yl)butan-2-yl)-4-propylbenzamide;N-[3-methyl-1-(1H-1,2,3-triazol-1-yl)butan-2-yl]-4-propylbenzamide;AKOS032462834;F6560-4637;N-[3-methyl-1-(triazol-1-yl)butan-2-yl]-4-propylbenzamide;Row64307	300.195011	2.575780000000001	both	mcescaf	pluskal_nencka_mce_5001_G12_id
OGHWINUCXOBRCS-UHFFFAOYSA-N	OGHWINUCXOBRCS	COC(=O)c1ccccc1N(C)C(=O)c1nc(SC)ncc1Cl	COC(=O)c1ccccc1N(C)C(=O)c1nc(SC)ncc1Cl	898648-28-7	898648-28-7;methyl 2-(5-chloro-N-methyl-2-(methylthio)pyrimidine-4-carboxamido)benzoate;methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]benzoate;METHYL 2-[N-METHYL5-CHLORO-2-(METHYLSULFANYL)PYRIMIDINE-4-AMIDO]BENZOATE;STK971908;AKOS024481959;VU0608954-1;F3290-0114;methyl 2-[{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]carbonyl}(methyl)amino]benzoate;Row85202	351.04444	2.31706	positive	mcescaf	pluskal_nencka_mce_5001_G12_id
SIEZDNBUOZVIKM-UHFFFAOYSA-N	SIEZDNBUOZVIKM	COc1cc2c(cc1)C(O)(CNC(=O)c1ccc(-c3cscc3)cc1)CCC2	COc1cc2c(cc1)C(O)(CNC(=O)c1ccc(-c3cscc3)cc1)CCC2	N-[(1-hydroxy-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-4-(thiophen-3-yl)benzamide	N-[(1-hydroxy-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-4-(thiophen-3-yl)benzamide;1904303-61-2;N-((1-hydroxy-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)-4-(thiophen-3-yl)benzamide;AKOS025386373;F6521-8471;Row91268	393.139865	3.3710400000000016	both	mcescaf	pluskal_nencka_mce_5001_G12_id
TXOLTAWOEMUYSV-JFLMPSFJSA-N	TXOLTAWOEMUYSV	COc1c(Cn2nc(C)cc2C)cc(C=NNC(=O)COc2ccc(C(C)(C)C)cc2)cc1	COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1	2-(4-tert-butylphenoxy)-N'-[(E)-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]acetohydrazide	2-(4-tert-butylphenoxy)-N'-[(E)-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]acetohydrazide;2-(4-tert-butylphenoxy)-N'-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}acetohydrazide;STK451082;AKOS003289273;2-(4-tert-butylphenoxy)-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide;AK-968/15604767;Row155853	448.247441	3.1850700000000014	positive	mcescaf	pluskal_nencka_mce_5001_G13_id
BYZWMYYLFILXPP-UHFFFAOYSA-N	BYZWMYYLFILXPP	COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1	COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1	MLS000108758	MLS000108758;1164537-90-9;SMR000104711;N'-[4-(5-methoxy-1-benzofuran-3-carbonyl)phenyl]-N,N-dimethylethanimidamide;N'-{4-[(5-methoxy-1-benzofuran-3-yl)carbonyl]phenyl}-N,N-dimethylethanimidamide;Cambridge id 5921311;CHEMBL3212239;BDBM68648;cid_2876461;HMS2186N21;SMSF0009595;STL334710;AKOS022096233;CB00839;AB00100863-01;AH-262/32338063;SR-01000223343;SR-01000223343-1;N''-[4-(5-methoxybenzofuran-3-carbonyl)phenyl]-N,N-dimethyl-acetamidine;(1E)-N'-{4-[(5-methoxy-1-benzofuran-3-yl)carbonyl]phenyl}-N,N-dimethylethanimidamide;(E)-N'-(4-(5-Methoxybenzofuran-3-carbonyl)phenyl)-N,N-dimethylacetimidamide;N''-[4-(5-methoxy-1-benzofuran-3-carbonyl)phenyl]-N,N-dimethylethanimidamide;N''-[4-[(5-methoxy-1-benzofuran-3-yl)carbonyl]phenyl]-N,N-dimethyl-ethanimidamide;N''-[4-[(5-methoxy-3-benzofuranyl)-oxomethyl]phenyl]-N,N-dimethylethanimidamide;Row134807	336.147393	2.9030400000000016	positive	mcescaf	pluskal_nencka_mce_5001_G13_id
NFGZZLODIPDLRY-UHFFFAOYSA-N	NFGZZLODIPDLRY	Cc1ccc(C(=O)CSc2nccn(-c3cccc4ccccc34)c2=O)cc1	Cc1ccc(C(=O)CSc2nccn(-c3cccc4ccccc34)c2=O)cc1	946238-27-3	946238-27-3;1-(naphthalen-1-yl)-3-((2-oxo-2-(p-tolyl)ethyl)thio)pyrazin-2(1H)-one;3-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1-(naphthalen-1-yl)-1,2-dihydropyrazin-2-one;AKOS001976731;VU0514414-1;SR-01000918033;SR-01000918033-1;F3222-2777;3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one;Row103297	386.108899	4.733150000000004	positive	mcescaf	pluskal_nencka_mce_5001_G13_id
OYFCDWLVIVPEDW-UHFFFAOYSA-N	OYFCDWLVIVPEDW	COc1c(OC)cc(C(C)NC(=O)C2CCN(c3cc4nccnc4nc3)CC2)cc1	COc1c(OC)cc(C(C)NC(=O)C2CCN(c3cc4nccnc4nc3)CC2)cc1	N-[1-(3,4-DIMETHOXYPHENYL)ETHYL]-1-{PYRIDO[2,3-B]PYRAZIN-7-YL}PIPERIDINE-4-CARBOXAMIDE	N-[1-(3,4-DIMETHOXYPHENYL)ETHYL]-1-{PYRIDO[2,3-B]PYRAZIN-7-YL}PIPERIDINE-4-CARBOXAMIDE;AKOS021758681	421.21139	1.3472400000000009	both	mcescaf	pluskal_nencka_mce_5001_G13_id
HYPHHJSPSRLCHU-UHFFFAOYSA-N	HYPHHJSPSRLCHU	CC(C)C(=O)Nc1nc2c(ccc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)c2)s1	CC(C)C(=O)Nc1nc2c(ccc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)c2)s1	N-[2-(2-METHYLPROPANAMIDO)-1,3-BENZOTHIAZOL-5-YL]-1-(PYRROLIDINE-1-SULFONYL)PIPERIDINE-4-CARBOXAMIDE	N-[2-(2-METHYLPROPANAMIDO)-1,3-BENZOTHIAZOL-5-YL]-1-(PYRROLIDINE-1-SULFONYL)PIPERIDINE-4-CARBOXAMIDE;HMS3498M19;AKOS001979462	479.166096	1.69226	both	mcescaf	pluskal_nencka_mce_5001_G13_id
MOWSPCBFASXMQH-VZUCSPMQSA-N	MOWSPCBFASXMQH	Nc1nnnn1N=Cc1cc(I)ccc1	Nc1nnnn1/N=C/c1cc(I)ccc1	1-[(E)-(3-iodophenyl)methylideneamino]tetrazol-5-amine	1-[(E)-(3-iodophenyl)methylideneamino]tetrazol-5-amine;STL170328;AKOS005367307;SR-01000210648;SR-01000210648-1;N-(5-amino-1H-tetraazol-1-yl)-N-(3-iodobenzylidene)amine;N~1~-[(E)-(3-iodophenyl)methylidene]-1H-tetrazole-1,5-diamine;Row156457	313.977692	0.3067800000000001	positive	mcescaf	pluskal_nencka_mce_5001_G13_id
CEWMYYYTXNSRMQ-UHFFFAOYSA-N	CEWMYYYTXNSRMQ	COc1cc2c(cc1)cc(C(=O)NCC1(OCCO)CCCC1)[nH]2	COc1cc2c(cc1)cc(C(=O)NCC1(OCCO)CCCC1)[nH]2	2320608-27-1	2320608-27-1;N-((1-(2-hydroxyethoxy)cyclopentyl)methyl)-6-methoxy-1H-indole-2-carboxamide;N-{[1-(2-hydroxyethoxy)cyclopentyl]methyl}-6-methoxy-1H-indole-2-carboxamide;N-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]-6-methoxy-1H-indole-2-carboxamide;AKOS040704730;F6571-2380;Row62805	332.173607	1.2824599999999995	both	mcescaf	pluskal_nencka_mce_5001_G13_id
SQQGVYRRWWHLNA-UHFFFAOYSA-N	SQQGVYRRWWHLNA	O=S(=O)(Cc1ccccc1Cl)N1CC(n2nccn2)C1	O=S(=O)(Cc1ccccc1Cl)N1CC(n2nccn2)C1	AKOS039828134	AKOS039828134;Row65885	312.044774	1.26349	missing	mcescaf	pluskal_nencka_mce_5001_G13_id
KAQVGIJQDFUAFJ-UHFFFAOYSA-N	KAQVGIJQDFUAFJ	COC(=O)c1cn(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc12	COC(=O)c1cn(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc12	328282-79-7	328282-79-7;Methyl 1-(4-(tert-butyl)benzoyl)-1H-indole-3-carboxylate;methyl 1-(4-tert-butylbenzoyl)indole-3-carboxylate;methyl 1-(4-tert-butylbenzoyl)-1H-indole-3-carboxylate;Oprea1_377607;STK144838;AKOS001710129;CS-0332988;EU-0018233;AG-670/10567012;SR-01000418561;SR-01000418561-1;Methyl1-(4-(tert-butyl)benzoyl)-1H-indole-3-carboxylate;methyl 1-[(4-tert-butylphenyl)carbonyl]-1H-indole-3-carboxylate	335.152144	3.8213500000000034	missing	mcescaf	pluskal_nencka_mce_5001_G14_id
BGPXLBACWHVXTA-UHFFFAOYSA-N	BGPXLBACWHVXTA	CC1(C)OC(C(=O)NCc2ccccc2)C(C(=O)NCc2ccccc2)O1	CC1(C)OC(C(=O)NCc2ccccc2)C(C(=O)NCc2ccccc2)O1	AG-690/12869155	AG-690/12869155;N~4~,N~5~-dibenzyl-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxamide;Row126801	368.173607	2.0298799999999995	both	mcescaf	pluskal_nencka_mce_5001_G14_id
FKRSMBOAOZGUGP-UHFFFAOYSA-N	FKRSMBOAOZGUGP	O=C(Cc1ccccc1F)N1CCc2c(nc[nH]2)C1c1ccccc1	O=C(Cc1ccccc1F)N1CCc2c(nc[nH]2)C1c1ccccc1	2-(2-FLUOROPHENYL)-1-{4-PHENYL-1H,4H,5H,6H,7H-IMIDAZO[4,5-C]PYRIDIN-5-YL}ETHAN-1-ONE	2-(2-FLUOROPHENYL)-1-{4-PHENYL-1H,4H,5H,6H,7H-IMIDAZO[4,5-C]PYRIDIN-5-YL}ETHAN-1-ONE;AKOS021964779	335.14339	3.046760000000001	both	mcescaf	pluskal_nencka_mce_5001_G14_id
JGVCFYIGOIVEGD-GZIVZEMBSA-N	JGVCFYIGOIVEGD	O=C1CSC(NN=Cc2cn(Cc3c(Cl)cc(Cl)cc3)c3ccccc23)=N1	O=C1CSC(N/N=C/c2cn(Cc3c(Cl)cc(Cl)cc3)c3ccccc23)=N1	Row117786	Row117786	416.026537	4.011460000000002	positive	mcescaf	pluskal_nencka_mce_5001_G14_id
ALNNNZJVXPGRQY-UHFFFAOYSA-N	ALNNNZJVXPGRQY	CCOC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1	CCOC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1	ethyl 4-(1-phenyl-1H-tetraazol-5-yl)-1-piperazinecarboxylate	ethyl 4-(1-phenyl-1H-tetraazol-5-yl)-1-piperazinecarboxylate;MLS000066078;CHEMBL1539214;ethyl 4-(1-phenyltetrazol-5-yl)piperazine-1-carboxylate;HMS2296N23;AKOS000813870;SMR000079572;AI-204/31687027;SR-01000288342;SR-01000288342-1;Z31228923;ethyl 4-(1-phenyl-1H-tetrazol-5-yl)-1-piperazinecarboxylate;Row138644	302.149124	0.3701799999999995	positive	mcescaf	pluskal_nencka_mce_5001_G14_id
ODDDHRGSBSSZJW-UHFFFAOYSA-N	ODDDHRGSBSSZJW	CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1	CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1	7-bromo-8-ethoxy[1]benzothieno[2,3-d]pyrimidin-4(3H)-one	7-bromo-8-ethoxy[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;BAS 01026345;K00257;Oprea1_510956;Oprea1_537178;MLS000035843;CHEMBL1364352;7-bromo-8-ethoxy-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;HMS2302A08;7-Bromo-8-ethoxy-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one;STK279750;AKOS000530904;SMR000009827;AH-262/32338030;SR-01000313147;SR-01000313147-1;7-Bromo-8-ethoxybenzo[4,5]thieno[2,3-d]pyrimidin-4-ol;Row134803	323.956811	2.879640000000001	both	mcescaf	pluskal_nencka_mce_5001_G14_id
KNYSUHHQOPXBLR-UHFFFAOYSA-N	KNYSUHHQOPXBLR	CC1=CS(=O)(=O)c2c1cc(I)cc2	CC1=CS(=O)(=O)c2c1cc(I)cc2	5-iodo-3-methyl-1-benzothiophene 1,1-dioxide	5-iodo-3-methyl-1-benzothiophene 1,1-dioxide;AA-516/33242004;Row104704	305.921148	2.27658	missing	mcescaf	pluskal_nencka_mce_5001_G14_id
FWZREHQZVNKZEZ-UHFFFAOYSA-N	FWZREHQZVNKZEZ	Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1	Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1	4-chloro-1-methyl-N-{[2-(phenylsulfonyl)hydrazino]carbothioyl}-1H-pyrazole-5-carboxamide	4-chloro-1-methyl-N-{[2-(phenylsulfonyl)hydrazino]carbothioyl}-1H-pyrazole-5-carboxamide;STK315663;AKOS000585779;N-(benzenesulfonamidocarbamothioyl)-4-chloro-2-methylpyrazole-3-carboxamide;AK-968/40433050;SR-01000356964;SR-01000356964-1;4-chloro-1-methyl-N-{[2-(phenylsulfonyl)hydrazinyl]carbonothioyl}-1H-pyrazole-5-carboxamide;Row157883	373.007009	0.4085799999999998	negative	mcescaf	pluskal_nencka_mce_5001_G14_id
LZJCNGMVWCNQQK-UHFFFAOYSA-N	LZJCNGMVWCNQQK	CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(OCC)c(OC)c(Br)c1	CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(OCC)c(OC)c(Br)c1	ethyl 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate	ethyl 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate;AN-465/41994568;AKOS003810099;ethyl 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate;Row178279	493.11	3.367270000000002	both	mcescaf	pluskal_nencka_mce_5001_G15_id
XPFQSSPHPUYAEI-UHFFFAOYSA-N	XPFQSSPHPUYAEI	COc1cc2c(nc1)N(C(=O)C1CC1c1ccnn1C)CCC2	COc1cc2c(nc1)N(C(=O)C1CC1c1ccnn1C)CCC2	AKOS040696077	AKOS040696077;Row58841	312.158626	0.95416	positive	mcescaf	pluskal_nencka_mce_5001_G15_id
ADSAQTUAGOVXJN-UHFFFAOYSA-N	ADSAQTUAGOVXJN	CN(C)CC1CSCCC1(O)c1ccc(C(F)(F)F)cc1	CN(C)CC1CSCCC1(O)c1ccc(C(F)(F)F)cc1	3-((Dimethylamino)methyl)-4-(4-(trifluoromethyl)phenyl)tetrahydro-2H-thiopyran-4-ol	3-((Dimethylamino)methyl)-4-(4-(trifluoromethyl)phenyl)tetrahydro-2H-thiopyran-4-ol;3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]tetrahydro-2H-thiopyran-4-ol;AE-641/30155049;CHEMBL1617801;NCGC00247148-01;3-[(Dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol;Row107293	319.12177	3.0982800000000017	positive	mcescaf	pluskal_nencka_mce_5001_G15_id
DNJXLTYRICAZNB-UHFFFAOYSA-N	DNJXLTYRICAZNB	CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(CC)cc3)c2=O)n1	CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(CC)cc3)c2=O)n1	1215766-08-7	1215766-08-7;5-((3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-1-(4-ethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one;5-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-one;5-{[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-ethylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one;AKOS005048477;VU0515555-1;F3222-5433	442.175339	2.971210000000001	both	mcescaf	pluskal_nencka_mce_5001_G15_id
BSBPSAZERAVRKV-UHFFFAOYSA-N	BSBPSAZERAVRKV	Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2	Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2	N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-(2-thienyl)acetamide	N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-(2-thienyl)acetamide;MLS000582072;CHEMBL1540051;HMS2478C06;N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide;STK284485;AKOS003360093;SMR000201290;AN-979/42723377;N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-(thiophen-2-yl)acetamide;Row190556	347.109233	3.4825500000000016	both	mcescaf	pluskal_nencka_mce_5001_G15_id
UKFKCUMNWXQOQS-UHFFFAOYSA-N	UKFKCUMNWXQOQS	Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C	Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C	4-[1-(4-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBONYL)PYRROLIDIN-2-YL]-3,5-DIMETHYL-1,2-OXAZOLE	4-[1-(4-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBONYL)PYRROLIDIN-2-YL]-3,5-DIMETHYL-1,2-OXAZOLE;HMS3528D03;AKOS005014062	308.104003	2.4368	positive	mcescaf	pluskal_nencka_mce_5001_G15_id
FRLXKSAJYADRBR-UHFFFAOYSA-N	FRLXKSAJYADRBR	Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2	Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2	Row204189	Row204189	312.089022	1.63016	positive	mcescaf	pluskal_nencka_mce_5001_G15_id
MODBQEYIHCDMET-UHFFFAOYSA-N	MODBQEYIHCDMET	Cc1c(I)c(C2C=CNC=N2)c(C)s1	Cc1c(I)c(C2C=CNC=N2)c(C)s1	6-(4-iodo-2,5-dimethyl-3-thienyl)-1,6-dihydropyrimidine	6-(4-iodo-2,5-dimethyl-3-thienyl)-1,6-dihydropyrimidine;Oprea1_797107;4-(4-iodo-2,5-dimethylthiophen-3-yl)-1,4-dihydropyrimidine;AI-942/13331375;Row139695	317.968767	2.991710000000001	positive	mcescaf	pluskal_nencka_mce_5001_G15_id
PXRNJGOMFAMGHT-UHFFFAOYSA-N	PXRNJGOMFAMGHT	CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1c(C#N)c(C)cc(C)n1	CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1c(C#N)c(C)cc(C)n1	ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-6-ethoxy-3-quinolinecarboxylate	ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-6-ethoxy-3-quinolinecarboxylate;AO-476/43407328;ethyl 4-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-6-ethoxyquinoline-3-carboxylate;Row204735	407.130363	3.519230000000002	positive	mcescaf	pluskal_nencka_mce_5001_G16_id
PKEDZFHFEJYKJF-UHFFFAOYSA-N	PKEDZFHFEJYKJF	COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1	COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1	2,4-dimethoxy-6-(3-{octahydrocyclopenta[c]pyrrol-2-yl}azetidin-1-yl)-1,3,5-triazine	2,4-dimethoxy-6-(3-{octahydrocyclopenta[c]pyrrol-2-yl}azetidin-1-yl)-1,3,5-triazine;2549013-39-8;AKOS040722684;F6745-4849;Row93349	305.185175	-0.4961299999999975	positive	mcescaf	pluskal_nencka_mce_5001_G16_id
YDTYCEBLJHNFPX-UHFFFAOYSA-N	YDTYCEBLJHNFPX	O=C(C1CC=CCC1)N(Cc1cccs1)C1CCOCC1	O=C(C1CC=CCC1)N(Cc1cccs1)C1CCOCC1	1797598-98-1	1797598-98-1;N-(oxan-4-yl)-N-[(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide;N-(tetrahydro-2H-pyran-4-yl)-N-(thiophen-2-ylmethyl)cyclohex-3-enecarboxamide;F6390-3123;AKOS024553181;N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)cyclohex-3-ene-1-carboxamide;Row75742	305.14495	3.5572900000000027	missing	mcescaf	pluskal_nencka_mce_5001_G16_id
ZQFMHGUKMBKYPK-UHFFFAOYSA-N	ZQFMHGUKMBKYPK	CCOc1c(C(=O)N2CCN(C(=O)c3c(OCC)nccc3)C(C)C2)cccn1	CCOc1c(C(=O)N2CCN(C(=O)c3c(OCC)nccc3)C(C)C2)cccn1	AO-854/43484605	AO-854/43484605;1,4-bis[(2-ethoxy-3-pyridinyl)carbonyl]-2-methylpiperazine;Row209175	398.195405	1.2264599999999997	positive	mcescaf	pluskal_nencka_mce_5001_G16_id
GCTYUAQVENROHB-UHFFFAOYSA-N	GCTYUAQVENROHB	COc1cc2c(cc1)N=C(NNC1=Nc3c(cc(OC)cc3)SC1)CS2	COc1cc2c(cc1)N=C(NNC1=Nc3c(cc(OC)cc3)SC1)CS2	7-methoxy-3-[2-(7-methoxy-2H-1,4-benzothiazin-3-yl)hydrazino]-2H-1,4-benzothiazine	7-methoxy-3-[2-(7-methoxy-2H-1,4-benzothiazin-3-yl)hydrazino]-2H-1,4-benzothiazine;1,2-bis(7-methoxy-2H-1,4-benzothiazin-3-yl)hydrazine;AN-829/42007415;Row189506	386.087118	1.86754	positive	mcescaf	pluskal_nencka_mce_5001_G16_id
UZEDPOHMPQSZMR-UHFFFAOYSA-N	UZEDPOHMPQSZMR	CN1CCN(C(=O)c2c(Sc3ccccc3)nccc2)CC1	CN1CCN(C(=O)c2c(Sc3ccccc3)nccc2)CC1	1-methyl-4-{[2-(phenylsulfanyl)-3-pyridinyl]carbonyl}piperazine	1-methyl-4-{[2-(phenylsulfanyl)-3-pyridinyl]carbonyl}piperazine;Oprea1_563597;AKOS008457866;AI-204/31703027;(4-methylpiperazin-1-yl)-(2-phenylsulfanylpyridin-3-yl)methanone;Row138956	313.124883	2.3496700000000006	positive	mcescaf	pluskal_nencka_mce_5001_G16_id
FUQKGAWRINVOJB-UHFFFAOYSA-N	FUQKGAWRINVOJB	COc1cc(C2NC(=S)NC(C)=C2C(=O)OC2CCC(C)C(C)C2)c(OC)cc1	COc1cc(C2NC(=S)NC(C)=C2C(=O)OC2CCC(C)C(C)C2)c(OC)cc1	3,4-dimethylcyclohexyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	3,4-dimethylcyclohexyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;Oprea1_063664;AKOS000653211;AKOS021985220;(3,4-dimethylcyclohexyl) 4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate;AG-690/09013027;SR-01000403226;SR-01000403226-1;3,4-DIMETHYLCYCLOHEXYL 4-(2,5-DIMETHOXYPHENYL)-6-METHYL-2-SULFANYLIDENE-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE;Row122957	418.192628	2.884970000000001	positive	mcescaf	pluskal_nencka_mce_5001_G16_id
BCIQRSLTKBLTGX-UHFFFAOYSA-N	BCIQRSLTKBLTGX	O=C1C2CNNC2NC(SCc2nc(-c3cc(Br)c(F)cc3)no2)N1c1ccccc1	O=C1C2CNNC2NC(SCc2nc(-c3cc(Br)c(F)cc3)no2)N1c1ccccc1	6-({[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-5-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one	6-({[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-5-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one	504.037935	2.026160000000001	missing	mcescaf	pluskal_nencka_mce_5001_G16_id
MOANTDVZRCPGHM-UHFFFAOYSA-N	MOANTDVZRCPGHM	O=C1CCCC2=C1C(c1ccc(N3CCOCC3)cc1)c1c(N2)[nH]c(=O)[nH]c1=O	O=C1CCCC2=C1C(c1ccc(N3CCOCC3)cc1)c1c(N2)[nH]c(=O)[nH]c1=O	5-(4-morpholin-4-ylphenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione	5-(4-morpholin-4-ylphenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione;325701-43-7;5-(4-morpholin-4-ylphenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione;Oprea1_519014;Oprea1_552900;HMS1769N19;STK981092;AKOS001018266;AKOS016400560;SR-01000313535;SR-01000313535-1;Z56772849;5-[4-(morpholin-4-yl)phenyl]-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione;Row110412	394.164105	2.39344	missing	mcescaf	pluskal_nencka_mce_5001_G17_id
ZCWHIQUZPCNEFL-UHFFFAOYSA-N	ZCWHIQUZPCNEFL	COc1c2c(Br)c(-c3ccccc3)oc2ccc1	COc1c2c(Br)c(-c3ccccc3)oc2ccc1	3-bromo-4-methoxy-2-phenyl-1-benzofuran	3-bromo-4-methoxy-2-phenyl-1-benzofuran;ChemDiv3_003088;3-bromo-2-phenyl-1-benzofuran-4-yl methyl ether;Oprea1_356075;CBDivE_003882;HMS1481M08;STK832464;AKOS001642784;CCG-110896;AH-262/34226055;SR-01000484141;SR-01000484141-1;BRD-K01877575-001-01-8;Row134836	301.994242	3.600050000000002	missing	mcescaf	pluskal_nencka_mce_5001_G17_id
UIJUUDMSMYTRLR-YDZHTSKRSA-N	UIJUUDMSMYTRLR	Cc1c(-c2ccc(C=NNC(=S)NCc3ccccc3)o2)ccc(C(=O)O)c1	Cc1c(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)ccc(C(=O)O)c1	CHEMBL5173046	CHEMBL5173046;AKOS000400139;Row165185	393.114712	3.3525600000000013	both	mcescaf	pluskal_nencka_mce_5001_G17_id
LEPBKYDCBIPQKJ-UHFFFAOYSA-N	LEPBKYDCBIPQKJ	CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1	CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1	N,N-DIETHYL-2-METHYL-5-[4-(PROPAN-2-YL)-1,3-THIAZOL-2-YL]THIOPHENE-3-SULFONAMIDE	N,N-DIETHYL-2-METHYL-5-[4-(PROPAN-2-YL)-1,3-THIAZOL-2-YL]THIOPHENE-3-SULFONAMIDE;HMS3553I07;AKOS005044760	358.084341	3.7364700000000033	positive	mcescaf	pluskal_nencka_mce_5001_G17_id
BJJLBKXHFKYYGY-UHFFFAOYSA-N	BJJLBKXHFKYYGY	Cc1nn(-c2nc3ccccc3n2C)c2c1C(c1c(F)c(F)ccc1)CC(=O)N2	Cc1nn(-c2nc3ccccc3n2C)c2c1C(c1c(F)c(F)ccc1)CC(=O)N2	4-(2,3-DIFLUOROPHENYL)-3-METHYL-1-(1-METHYL-1H-1,3-BENZODIAZOL-2-YL)-1H,4H,5H,6H,7H-PYRAZOLO[3,4-B]PYRIDIN-6-ONE	4-(2,3-DIFLUOROPHENYL)-3-METHYL-1-(1-METHYL-1H-1,3-BENZODIAZOL-2-YL)-1H,4H,5H,6H,7H-PYRAZOLO[3,4-B]PYRIDIN-6-ONE;HMS3534E08;AKOS005020893;CCG-198249	393.140117	2.65655	positive	mcescaf	pluskal_nencka_mce_5001_G17_id
JMMOIYLVWJFEIS-UHFFFAOYSA-N	JMMOIYLVWJFEIS	CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2	CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2	6,6-dimethyl-2,4-bis(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine	6,6-dimethyl-2,4-bis(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine;327170-36-5;12,12-dimethyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;CBMicro_017278;Cambridge id 5919663;CCG-13333;STK829986;AKOS001637456;BIM-0017259.P001;EU-0075238;AB00100810-01;SR-01000465229;SR-01000465229-1;6,6-dimethyl-2,4-dimethylthio-5,6-dihydro-8h-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine;Row150300	312.042476	3.232540000000002	positive	mcescaf	pluskal_nencka_mce_5001_G17_id
FXVIQHRBTZLYFD-UHFFFAOYSA-N	FXVIQHRBTZLYFD	COc1cn(CC(=O)NCC2CC3C=CC2C3)c(C)cc1=O	COc1cn(CC(=O)NCC2CC3C=CC2C3)c(C)cc1=O	STL492354	STL492354;AKOS032421866;AO-022/43512849;N-((1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl)-2-(5-methoxy-2-methyl-4-oxopyridin-1(4H)-yl)acetamide;N-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-2-(5-methoxy-2-methyl-4-oxo-1(4H)-pyridinyl)acetamide;N-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-2-(5-methoxy-2-methyl-4-oxopyridin-1(4H)-yl)acetamide;Row194057	302.163043	1.87649	positive	mcescaf	pluskal_nencka_mce_5001_G17_id
NHNMZGQJXPBSMT-UHFFFAOYSA-N	NHNMZGQJXPBSMT	CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1	CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1	AG-667/12063002	AG-667/12063002;4-(acetylamino)-N-{1-[(2,6-dimethylanilino)carbonyl]cyclohexyl}-N-methylbenzamide;Row120513	421.236542	3.750090000000003	both	mcescaf	pluskal_nencka_mce_5001_G17_id
VAVDNLBVNPSPQR-DJKKODMXSA-N	VAVDNLBVNPSPQR	Cc1cc(C(=O)NN=Cc2c(OC(=O)c3ccco3)ccc(Br)c2)n[nH]1	Cc1cc(C(=O)N/N=C/c2c(OC(=O)c3ccco3)ccc(Br)c2)n[nH]1	4-bromo-2-[(E)-{2-[(3-methyl-1H-pyrazol-5-yl)carbonyl]hydrazinylidene}methyl]phenyl furan-2-carboxylate	4-bromo-2-[(E)-{2-[(3-methyl-1H-pyrazol-5-yl)carbonyl]hydrazinylidene}methyl]phenyl furan-2-carboxylate;STK150679;AKOS005406412;[4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate;Row131632	416.012017	2.37547	both	mcescaf	pluskal_nencka_mce_5001_G18_id
YOJVEZRBGIHXPR-UHFFFAOYSA-N	YOJVEZRBGIHXPR	CCC(C)(C)C1CCc2c(C1)sc(NC(=O)C1CCCO1)c2C(=O)OC	CCC(C)(C)C1CCc2c(C1)sc(NC(=O)C1CCCO1)c2C(=O)OC	methyl 6-(2-methylbutan-2-yl)-2-[(tetrahydrofuran-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate	methyl 6-(2-methylbutan-2-yl)-2-[(tetrahydrofuran-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Oprea1_713380;STK418970;AKOS003251948;AKOS022165809;methyl 6-(2-methylbutan-2-yl)-2-(oxolane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;METHYL 6-(TERT-PENTYL)-2-[(TETRAHYDRO-2-FURANYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE;methyl 6-tert-pentyl-2-[(tetrahydro-2-furanylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Row150301	379.181729	3.6485600000000025	positive	mcescaf	pluskal_nencka_mce_5001_G18_id
DQFRQOLCYYADAS-UHFFFAOYSA-N	DQFRQOLCYYADAS	O=C(O)c1cn(-c2cc(F)c(N3CCCC3)cc2)c2c(F)c(N3CCOCC3)c(F)cc2c1=O	O=C(O)c1cn(-c2cc(F)c(N3CCCC3)cc2)c2c(F)c(N3CCOCC3)c(F)cc2c1=O	Oprea1_261025	Oprea1_261025;6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid;6,8-difluoro-1-[3-fluoro-4-(1-pyrrolidinyl)phenyl]-7-(4-morpholinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid;Row119218	473.156241	3.0085300000000013	missing	mcescaf	pluskal_nencka_mce_5001_G18_id
QONCULKAWZHHBR-UHFFFAOYSA-N	QONCULKAWZHHBR	Cn1nc(-c2cccs2)cc1C(=O)N1CCCC(Oc2c(Cl)cncc2)C1	Cn1nc(-c2cccs2)cc1C(=O)N1CCCC(Oc2c(Cl)cncc2)C1	2034497-81-7	2034497-81-7;(3-((3-chloropyridin-4-yl)oxy)piperidin-1-yl)(1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-yl)methanone;3-chloro-4-({1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)pyridine;AKOS032457974;F6480-1438;[3-(3-chloropyridin-4-yl)oxypiperidin-1-yl]-(2-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone;Row74851	402.091725	2.9834600000000018	positive	mcescaf	pluskal_nencka_mce_5001_G18_id
MUHDVHCUIKCTQV-UHFFFAOYSA-N	MUHDVHCUIKCTQV	Cc1ccc(S(=O)(=O)N2N=C(C(C)C)CC2(O)C(F)(F)F)cc1	Cc1ccc(S(=O)(=O)N2N=C(C(C)C)CC2(O)C(F)(F)F)cc1	1-[(4-methylphenyl)sulfonyl]-3-(propan-2-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol	1-[(4-methylphenyl)sulfonyl]-3-(propan-2-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol;HMS1700L04;STK071911;AKOS000552573;AKOS022084814;2-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-(trifluoromethyl)-4H-pyrazol-3-ol;AH-487/41736939;3-isopropyl-1-[(4-methylphenyl)sulfonyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol;Row136718	350.091198	2.489600000000001	missing	mcescaf	pluskal_nencka_mce_5001_G18_id
JFYKDWFZYTXGMH-UHFFFAOYSA-N	JFYKDWFZYTXGMH	Cc1nn(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)c(C)c1	Cc1nn(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)c(C)c1	2097934-75-1	2097934-75-1;N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(thiophen-2-yl)ethyl]-4-(2-methyl-1,3-oxazol-4-yl)benzene-1-sulfonamide;N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(thiophen-2-yl)ethyl)-4-(2-methyloxazol-4-yl)benzenesulfonamide;AKOS032466089;F6519-3981;N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide;Row91185	442.113333	3.3858900000000025	both	mcescaf	pluskal_nencka_mce_5001_G18_id
LAQMTNNMMJRASC-UHFFFAOYSA-N	LAQMTNNMMJRASC	CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1	CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1	N-[4-acetyl-5-(4-bromophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide	N-[4-acetyl-5-(4-bromophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide;GNF-Pf-3814;CBMicro_048888;CHEMBL602966;N-[3-acetyl-2-(4-bromophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide;STK289687;AKOS000573784;AKOS022025650;CCG-126265;BIM-0048779.P001;EU-0056371;AG-690/13706807;SR-01000550424;SR-01000550424-1;Row127947	340.98336	2.39539	both	mcescaf	pluskal_nencka_mce_5001_G18_id
MBZWHOLGQRHGNG-UHFFFAOYSA-N	MBZWHOLGQRHGNG	Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1	Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1	955218-02-7	955218-02-7;N-(3,5-dimethylphenyl)-2-(4-(indoline-1-carbonyl)piperidin-1-yl)acetamide;2-[4-(2,3-dihydro-1H-indole-1-carbonyl)piperidin-1-yl]-N-(3,5-dimethylphenyl)acetamide;F2356-0307;AKOS024642952;VU0490768-1;2-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]-N-(3,5-dimethylphenyl)acetamide;Row92216	391.225977	2.61789	positive	mcescaf	pluskal_nencka_mce_5001_G18_id
FNTBJCMGOISMCY-UHFFFAOYSA-N	FNTBJCMGOISMCY	CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3	CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3	STL139180	STL139180;AKOS005744162;AP-970/43483279;N,N'-benzo[1,2-d:4,5-d']bis[1,3]thiazole-2,6-diylbis(3-methylbutanamide);3-methyl-N-{6-[(3-methylbutanoyl)amino][1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl}butanamide;Row228667	390.118418	3.257140000000001	both	mcescaf	pluskal_nencka_mce_5001_G19_id
DGVNBGQUBOXLRJ-OPEKNORGSA-N	DGVNBGQUBOXLRJ	CC(CC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1)=NNC(=O)c1cccc(C)c1O	C/C(CC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1)=N\NC(=O)c1cccc(C)c1O	(3E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-{2-[(2-hydroxy-3-methylphenyl)carbonyl]hydrazinylidene}butanamide	(3E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-{2-[(2-hydroxy-3-methylphenyl)carbonyl]hydrazinylidene}butanamide;STK118046;AKOS000607603;AG-690/40115443;SR-01000314052;SR-01000314052-1;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-hydroxy-3-methylbenzoyl)hydrazono]butanamide;N-[(E)-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-2-hydroxy-3-methylbenzamide;Row131505	427.091054	3.500170000000002	missing	mcescaf	pluskal_nencka_mce_5001_G19_id
MMPBGGKZBLSYPV-VNQPRFMTSA-N	MMPBGGKZBLSYPV	O=C(NC1CC2CC1N(C(=O)NCc1cc(F)ccc1)C2)c1cccs1	O=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)NCc1cc(F)ccc1)C2)c1cccs1	N-[(3-FLUOROPHENYL)METHYL]-6-(THIOPHENE-2-AMIDO)-2-AZABICYCLO[2.2.1]HEPTANE-2-CARBOXAMIDE	N-[(3-FLUOROPHENYL)METHYL]-6-(THIOPHENE-2-AMIDO)-2-AZABICYCLO[2.2.1]HEPTANE-2-CARBOXAMIDE;AKOS024448634	373.126026	2.880180000000001	both	mcescaf	pluskal_nencka_mce_5001_G19_id
HQTGROXCONVRQQ-UHFFFAOYSA-N	HQTGROXCONVRQQ	O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1	O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1	1797603-27-0	1797603-27-0;2-((4-fluorophenyl)thio)-N-(2-((3-(furan-2-yl)-1,2,4-oxadiazol-5-yl)methyl)phenyl)acetamide;2-(4-fluorophenyl)sulfanyl-N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide;2-[(4-FLUOROPHENYL)SULFANYL]-N-(2-{[3-(FURAN-2-YL)-1,2,4-OXADIAZOL-5-YL]METHYL}PHENYL)ACETAMIDE;AKOS024552051;F6372-1996;Row98506	409.089641	3.812240000000002	both	mcescaf	pluskal_nencka_mce_5001_G19_id
YSPMBOPLHBHFMT-UHFFFAOYSA-N	YSPMBOPLHBHFMT	COc1ccc(CNC(=O)N2CCCCC2CSC(C)(C)C)cc1	COc1ccc(CNC(=O)N2CCCCC2CSC(C)(C)C)cc1	2320535-67-7	2320535-67-7;2-[(tert-butylsulfanyl)methyl]-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide;AKOS040704331;2-((tert-Butylthio)methyl)-N-(4-methoxybenzyl)piperidine-1-carboxamide;2-(Tert-butylsulfanylmethyl)-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide;Row79216	350.202799	3.773880000000003	positive	mcescaf	pluskal_nencka_mce_5001_G19_id
CBMYFVSIIYILRH-UHFFFAOYSA-N	CBMYFVSIIYILRH	c1nccc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)c1	c1nccc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)c1	42333-78-8	42333-78-8;2,4,6-Tri(4-pyridyl)-1,3,5-triazine;1,3,5-Tris(4-pyridyl)-2,4,6-triazine;2,4,6-tripyridin-4-yl-1,3,5-triazine;2,4,6-tri(pyridin-4-yl)-1,3,5-triazine;2,4,6-Tri(4-pyridinyl)-1,3,5-triazine;Tri(4-pyridyl)triazine;NSC250957;1,3,5-Triazine, 2,4,6-tri-4-pyridinyl-;MFCD00129048;tris(pyridin-4-yl)-1,3,5-triazine;NSC-250957;2,4,6-Tri(4-pyridyl)-1,3,5-triazine (purified by sublimation);2,4,6-tris(4-pyridyl)-1,3,5-triazine;1,3,5-Triazine,2,4,6-tri-4-pyridinyl-;NSC 250957;s-Tri(4-pyridyl)triazine;C77ZP73CEE;Tris(4-pyridyl)-s-triazine;YSWG114;SCHEMBL980050;DTXSID30195150;CBMYFVSIIYILRH-UHFFFAOYSA-N;CHEBI:188568;tris(4-pyridyl)-1,3,5-triazine;C18H12N6;AKOS027379487;CS-W018445;2,4,6-tri-4-pyridyl-1,3,5-triazine;AM808280;AS-62137;SY055476;2,4,6-(Tris-4-pyridyl)-1,3,5-triazine;FT-0606529;T1937;2,6-TRI-4-PYRIDINYL-1,3,5-TRIAZINE;T72460;10.14272/CBMYFVSIIYILRH-UHFFFAOYSA-N.1;10.14272/CBMYFVSIIYILRH-UHFFFAOYSA-N.2;10.14272/CBMYFVSIIYILRH-UHFFFAOYSA-N.3;2,4,6-TRI-4-PYRIDINYL-1,3,5-TRIAZINE;doi:10.14272/CBMYFVSIIYILRH-UHFFFAOYSA-N.1;doi:10.14272/CBMYFVSIIYILRH-UHFFFAOYSA-N.2;doi:10.14272/CBMYFVSIIYILRH-UHFFFAOYSA-N.3;J-503852	312.112344	1.91754	missing	mcescaf	pluskal_nencka_mce_5001_G19_id
ZRILRJGCVHTPDO-UHFFFAOYSA-N	ZRILRJGCVHTPDO	CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1	CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1	ethyl 2,5-dimethyl-3-{2-[(4-methylphenyl)amino]-2-oxoethyl}-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate	ethyl 2,5-dimethyl-3-{2-[(4-methylphenyl)amino]-2-oxoethyl}-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate;ZINC00653323;Oprea1_460509;STK833045;AKOS005623534;ethyl 2,5-dimethyl-3-[2-(4-methylanilino)-2-oxoethyl]-4-oxothieno[3,4-d]pyrimidine-7-carboxylate;AH-262/37329005;ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(4-toluidino)ethyl]-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate;Row135004	399.125277	3.070680000000001	both	mcescaf	pluskal_nencka_mce_5001_G19_id
AHUBZPFZPWKGRK-UHFFFAOYSA-N	AHUBZPFZPWKGRK	Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1	Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1	1788543-44-1	1788543-44-1;N-(2-(6-(furan-2-yl)-1H-imidazo[1,2-b]pyrazol-1-yl)ethyl)-4-methylthiophene-2-carboxamide;N-{2-[6-(furan-2-yl)-1H-pyrazolo[1,5-a]imidazol-1-yl]ethyl}-4-methylthiophene-2-carboxamide;AKOS024562990;CCG-346818;F6439-8081;N-[2-[6-(furan-2-yl)imidazo[1,2-b]pyrazol-1-yl]ethyl]-4-methylthiophene-2-carboxamide;Row87662	340.099397	2.492070000000001	both	mcescaf	pluskal_nencka_mce_5001_G19_id
XGWXTHXHJYWHMH-UHFFFAOYSA-N	XGWXTHXHJYWHMH	COc1c(OC)cc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1	COc1c(OC)cc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1	N-(3,4-DIMETHOXYPHENYL)-2-({3-[(4-METHYLPHENYL)SULFANYL]PYRAZIN-2-YL}SULFANYL)ACETAMIDE	N-(3,4-DIMETHOXYPHENYL)-2-({3-[(4-METHYLPHENYL)SULFANYL]PYRAZIN-2-YL}SULFANYL)ACETAMIDE;HMS3552O15;AKOS002156308	427.102434	3.0000500000000008	positive	mcescaf	pluskal_nencka_mce_5001_G20_id
ABYOVIVWKRGMMX-UHFFFAOYSA-N	ABYOVIVWKRGMMX	Cc1ccccc1-c1noc(-c2c(S(=O)(=O)N(C)c3cc4c(cc3)OCCO4)ccs2)n1	Cc1ccccc1-c1noc(-c2c(S(=O)(=O)N(C)c3cc4c(cc3)OCCO4)ccs2)n1	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide;1207030-68-9;STL096697;AKOS005724711;VU0618590-1;F3398-0321;N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-methyl-2-(3-(o-tolyl)-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide;Row104078	469.076613	2.14163	positive	mcescaf	pluskal_nencka_mce_5001_G20_id
GCOVZEDQARADEK-UHFFFAOYSA-N	GCOVZEDQARADEK	CCC(=O)NCc1nc2c(CN(C(=O)c3ccccc3C(F)(F)F)CC2)n1CC	CCC(=O)NCc1nc2c(CN(C(=O)c3ccccc3C(F)(F)F)CC2)n1CC	AKOS025228548	AKOS025228548;N~1~-({3-ethyl-5-[2-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl}methyl)propanamide;N-({3-ethyl-5-[2-(trifluoromethyl)benzoyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}methyl)propanamide	408.177311	2.872950000000001	both	mcescaf	pluskal_nencka_mce_5001_G20_id
PQSUWWHLOPXHBE-UHFFFAOYSA-N	PQSUWWHLOPXHBE	Cc1noc(C2CC(F)CN2C(=O)Cn2nnc3ccccc32)n1	Cc1noc(C2CC(F)CN2C(=O)Cn2nnc3ccccc32)n1	AKOS040696082	AKOS040696082;Row70505	330.124052	0.8965799999999997	both	mcescaf	pluskal_nencka_mce_5001_G20_id
KPAVVICVBMEHQZ-UHFFFAOYSA-N	KPAVVICVBMEHQZ	Cc1nc2nncn2c(SCC(=O)Nc2c(Cl)cccc2Cl)c1	Cc1nc2nncn2c(SCC(=O)Nc2c(Cl)cccc2Cl)c1	N-(2,6-dichlorophenyl)-2-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)sulfanyl]acetamide	N-(2,6-dichlorophenyl)-2-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)sulfanyl]acetamide;STK514385;AKOS005458197;AP-853/43445360;Row222727	367.006136	2.7127800000000004	both	mcescaf	pluskal_nencka_mce_5001_G20_id
RCRPVXFRTIGNPY-OEAKJJBVSA-N	RCRPVXFRTIGNPY	COc1cccc(C=NNS(=O)(=O)c2ccccc2)c1OCc1cc(Cl)ccc1	COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cc(Cl)ccc1	N'-{2-[(3-chlorobenzyl)oxy]-3-methoxybenzylidene}benzenesulfonohydrazide	N'-{2-[(3-chlorobenzyl)oxy]-3-methoxybenzylidene}benzenesulfonohydrazide;STL164155;AKOS005363696;N-[(E)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzenesulfonamide;AH-487/40687085;N'-[(E)-{2-[(3-chlorobenzyl)oxy]-3-methoxyphenyl}methylidene]benzenesulfonohydrazide;N'~1~-((E)-1-{2-[(3-CHLOROBENZYL)OXY]-3-METHOXYPHENYL}METHYLIDENE)-1-BENZENESULFONOHYDRAZIDE;Row135927	430.075406	3.0977500000000013	both	mcescaf	pluskal_nencka_mce_5001_G20_id
DFZPACGNTUDSSQ-UHFFFAOYSA-N	DFZPACGNTUDSSQ	O=c1cc(-c2cccs2)oc2c1cc(Br)cc2	O=c1cc(-c2cccs2)oc2c1cc(Br)cc2	6-bromo-2-(thiophen-2-yl)-4H-chromen-4-one	6-bromo-2-(thiophen-2-yl)-4H-chromen-4-one;39730-46-6;6-bromo-2-thiophen-2-ylchromen-4-one;Enamine_004928;DFZPACGNTUDSSQ-UHFFFAOYSA-N;HMS1407P22;STK788258;AKOS001060268;6-Bromo-2-(thiophen-2-yl)chromen-4-one;VU0510078-1;Z56879004;F3139-0630;Row93651	305.935013	4.375450000000002	positive	mcescaf	pluskal_nencka_mce_5001_G20_id
QLROVPDOANJAIC-UHFFFAOYSA-N	QLROVPDOANJAIC	COc1ccc(-c2cc3c(s2)c(NNC(=S)NCC2CCCO2)ncn3)cc1	COc1ccc(-c2cc3c(s2)c(NNC(=S)NCC2CCCO2)ncn3)cc1	2-[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide	2-[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide;AO-476/43415695;1-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(oxolan-2-ylmethyl)thiourea;Row204932	415.113667	1.6854399999999996	both	mcescaf	pluskal_nencka_mce_5001_G20_id
UGZNTRQRXOPMJT-UHFFFAOYSA-N	UGZNTRQRXOPMJT	COc1cccc(NC(=O)Nc2c(C)ccc(-c3cn4ccccc4n3)c2)c1	COc1cccc(NC(=O)Nc2c(C)ccc(-c3cn4ccccc4n3)c2)c1	1226450-68-5	1226450-68-5;1-(5-(imidazo[1,2-a]pyridin-2-yl)-2-methylphenyl)-3-(3-methoxyphenyl)urea;3-(5-{imidazo[1,2-a]pyridin-2-yl}-2-methylphenyl)-1-(3-methoxyphenyl)urea;AKOS024479675;VU0507932-1;SR-01000917557;SR-01000917557-1;F3046-0517;1-(5-imidazo[1,2-a]pyridin-2-yl-2-methylphenyl)-3-(3-methoxyphenyl)urea;Row100925	372.158626	3.0897500000000013	both	mcescaf	pluskal_nencka_mce_5001_G21_id
FXQSQXMPHQAHLA-UHFFFAOYSA-N	FXQSQXMPHQAHLA	CC(C)CCOc1c(C(N)=O)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1	CC(C)CCOc1c(C(N)=O)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1	2-(isopentyloxy)-5-{[4-(1-pyrrolidinylcarbonyl)anilino]sulfonyl}benzamide	2-(isopentyloxy)-5-{[4-(1-pyrrolidinylcarbonyl)anilino]sulfonyl}benzamide;STK272217;2-(3-methylbutoxy)-5-[[4-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzamide;AKOS003391786;AO-080/43378191;2-(3-methylbutoxy)-5-({[4-(pyrrolidin-1-ylcarbonyl)phenyl]amino}sulfonyl)benzamide;2-(3-methylbutoxy)-5-{[4-(pyrrolidin-1-ylcarbonyl)phenyl]sulfamoyl}benzamide;Row196106	459.182792	2.18675	both	mcescaf	pluskal_nencka_mce_5001_G21_id
PHKCGHYNCUWOEV-UHFFFAOYSA-N	PHKCGHYNCUWOEV	CCc1c(F)c(=O)[nH]c(N2CC3CN(C(=O)C4CC=CCC4)CC3C2)n1	CCc1c(F)c(=O)[nH]c(N2CC3CN(C(=O)C4CC=CCC4)CC3C2)n1	AKOS040731993	AKOS040731993;F6798-5324;Row60552	360.196154	2.18687	both	mcescaf	pluskal_nencka_mce_5001_G21_id
NMYINRCYJSZHED-UHFFFAOYSA-N	NMYINRCYJSZHED	CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1	CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1	3-{[4-(propoxycarbonyl)anilino]carbonyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid	3-{[4-(propoxycarbonyl)anilino]carbonyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-{[4-(propoxycarbonyl)phenyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;SMR000109770;Oprea1_653423;MLS000113880;CHEMBL1510489;HMS2172D12;STK419426;AKOS003269085;AKOS022165388;AK-968/37173264;SR-01000257728;SR-01000257728-1;3-[(4-propoxycarbonylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;Row157115	345.121237	1.4107799999999997	missing	mcescaf	pluskal_nencka_mce_5001_G21_id
FSFOPRWEVGFTAE-UHFFFAOYSA-N	FSFOPRWEVGFTAE	O=c1ccc(-c2cnccc2)nn1CC1CN(C2CCCCC2O)C1	O=c1ccc(-c2cnccc2)nn1CC1CN(C2CCCCC2O)C1	2-{[1-(2-hydroxycyclohexyl)azetidin-3-yl]methyl}-6-(pyridin-3-yl)-2,3-dihydropyridazin-3-one	2-{[1-(2-hydroxycyclohexyl)azetidin-3-yl]methyl}-6-(pyridin-3-yl)-2,3-dihydropyridazin-3-one;2200311-44-8;AKOS032917400;F6604-9622;2-[[1-(2-hydroxycyclohexyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one;Row58290	340.189926	2.06047	positive	mcescaf	pluskal_nencka_mce_5001_G21_id
JKRWEUNINHVXFZ-UHFFFAOYSA-N	JKRWEUNINHVXFZ	O=C1NC(=O)c2c3c1cccc3c(O)c(-c1ccccc1)c2O	O=C1NC(=O)c2c3c1cccc3c(O)c(-c1ccccc1)c2O	AE-406/41056257	AE-406/41056257;3,6-dihydroxy-5-phenyl-1H-benzo[de]isoquinoline-1,4(2H)-dione;Row105482	305.068808	0.9589199999999998	negative	mcescaf	pluskal_nencka_mce_5001_G21_id
WYJHAJVHRDCSCH-UHFFFAOYSA-N	WYJHAJVHRDCSCH	CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1	CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1	2-{5-[(4-BUTYLPIPERAZINO)SULFONYL]-3-THIENYL}-4,5-DIMETHYL-1,3-THIAZOLE	2-{5-[(4-BUTYLPIPERAZINO)SULFONYL]-3-THIENYL}-4,5-DIMETHYL-1,3-THIAZOLE;HMS3554D12;AKOS005049210;1-butyl-4-{[4-(4,5-dimethyl-1,3-thiazol-2-yl)thiophen-2-yl]sulfonyl}piperazine	399.11089	2.997390000000002	positive	mcescaf	pluskal_nencka_mce_5001_G21_id
PKYCHLYSZKRGTG-UHFFFAOYSA-N	PKYCHLYSZKRGTG	O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c1c1ccccc1o2)NCC1CCCO1	O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c1c1ccccc1o2)NCC1CCCO1	2-(3-(4-fluorophenyl)-2,4-dioxo-3,4-dihydrobenzofuro[3,2-d]pyrimidin-1(2H)-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide	2-(3-(4-fluorophenyl)-2,4-dioxo-3,4-dihydrobenzofuro[3,2-d]pyrimidin-1(2H)-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide;AKOS024621280;SR-01000019388;SR-01000019388-1;F2015-0635;2-[3-(4-fluorophenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide;877657-43-7;Row103181	437.138699	3.0858300000000014	both	mcescaf	pluskal_nencka_mce_5001_G21_id
UBPRZRBOERYIIO-UHFFFAOYSA-N	UBPRZRBOERYIIO	COC(=O)c1ccc(N=Cc2ccc(N3Cc4ccccc4C3)cc2)cc1	COC(=O)c1ccc(N=Cc2ccc(N3Cc4ccccc4C3)cc2)cc1	methyl 4-{[4-(1,3-dihydro-2H-isoindol-2-yl)benzylidene]amino}benzoate	methyl 4-{[4-(1,3-dihydro-2H-isoindol-2-yl)benzylidene]amino}benzoate;methyl 4-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzoate;AH-487/36792019;Row135646	356.152478	3.7639400000000025	missing	mcescaf	pluskal_nencka_mce_5001_G22_id
KMCBLKQMYRJDJH-UHFFFAOYSA-N	KMCBLKQMYRJDJH	CCc1csc(-c2cnc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)cc2)n1	CCc1csc(-c2cnc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)cc2)n1	1-(2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBONYL)-4-[5-(4-ETHYL-1,3-THIAZOL-2-YL)PYRIDIN-2-YL]PIPERAZINE	1-(2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBONYL)-4-[5-(4-ETHYL-1,3-THIAZOL-2-YL)PYRIDIN-2-YL]PIPERAZINE;AKOS021805196	436.156912	1.5159399999999996	positive	mcescaf	pluskal_nencka_mce_5001_G22_id
JPAVEONNEWBMQN-UHFFFAOYSA-N	JPAVEONNEWBMQN	CCCc1nn(C)c(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1Cl	CCCc1nn(C)c(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1Cl	2-(4-chloro-2-methyl-5-propylpyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole	2-(4-chloro-2-methyl-5-propylpyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;2-(4-chloro-1-methyl-3-propyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;Row219004	370.080823	3.8923400000000026	missing	mcescaf	pluskal_nencka_mce_5001_G22_id
TXZDIJNADAXUBW-UHFFFAOYSA-N	TXZDIJNADAXUBW	O=S(=O)(NCCCCCNS(=O)(=O)c1cnc(Cl)cc1)c1cnc(Cl)cc1	O=S(=O)(NCCCCCNS(=O)(=O)c1cnc(Cl)cc1)c1cnc(Cl)cc1	6-chloro-N-(5-{[(6-chloro-3-pyridinyl)sulfonyl]amino}pentyl)-3-pyridinesulfonamide	6-chloro-N-(5-{[(6-chloro-3-pyridinyl)sulfonyl]amino}pentyl)-3-pyridinesulfonamide;AF-399/42309794;AKOS002729136;6-chloro-N-[5-[(6-chloropyridin-3-yl)sulfonylamino]pentyl]pyridine-3-sulfonamide;Row113459	452.014652	1.99448	both	mcescaf	pluskal_nencka_mce_5001_G22_id
IZWODZOIEQGOES-LGJNPRDNSA-N	IZWODZOIEQGOES	COCc1c(C#N)c(NN=Cc2ccccc2OCc2ccc(F)cc2)nc(C)c1	COCc1c(C#N)c(N/N=C/c2ccccc2OCc2ccc(F)cc2)nc(C)c1	2-[(2E)-2-{2-[(4-fluorobenzyl)oxy]benzylidene}hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile	2-[(2E)-2-{2-[(4-fluorobenzyl)oxy]benzylidene}hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile;STK004237;AKOS005375002;Row164905	404.164854	3.455630000000002	missing	mcescaf	pluskal_nencka_mce_5001_G22_id
HJOMKKWSQGXGQX-UHFFFAOYSA-N	HJOMKKWSQGXGQX	CCc1ccc(Nc2c3cnn(Cc4ccc(C)cc4)c3ncn2)cc1	CCc1ccc(Nc2c3cnn(Cc4ccc(C)cc4)c3ncn2)cc1	N-(4-ethylphenyl)-1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	N-(4-ethylphenyl)-1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;612524-31-9;N-(4-ethylphenyl)-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-(4-ETHYLPHENYL)-1-(4-METHYLBENZYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-4-AMINE;STK101972;AKOS001326576;UPCMLD0ENAT5755262:001;AF-399/41980340;Z57395208;N-(4-ethylphenyl)-N-[1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amine;Row112770	343.179696	3.135250000000002	both	mcescaf	pluskal_nencka_mce_5001_G22_id
RMSVVKVICJKAJN-UHFFFAOYSA-N	RMSVVKVICJKAJN	O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cc(Br)cnc1	O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cc(Br)cnc1	429652-96-0	429652-96-0;5-bromo-N-((2-((4-chlorobenzyl)oxy)ethyl)carbamothioyl)nicotinamide;5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethylcarbamothioyl]pyridine-3-carboxamide;3-(5-bromopyridine-3-carbonyl)-1-{2-[(4-chlorophenyl)methoxy]ethyl}thiourea;AM-879/40736034;AKOS003252612;SR-01000480375;SR-01000480375-1;F0915-7886;N-[(5-bromo-3-pyridinyl)carbonyl]-N'-{2-[(4-chlorobenzyl)oxy]ethyl}thiourea;Row164943	426.975688	3.209180000000001	both	mcescaf	pluskal_nencka_mce_5001_G22_id
BZVOXULSCFXQBN-UHFFFAOYSA-N	BZVOXULSCFXQBN	CSc1cccc(N2C(=O)N(CC3CCOCC3)c3ccccc3S2(=O)=O)c1	CSc1cccc(N2C(=O)N(CC3CCOCC3)c3ccccc3S2(=O)=O)c1	2-[3-(methylsulfanyl)phenyl]-4-[(oxan-4-yl)methyl]-3,4-dihydro-2H-1??,2,4-benzothiadiazine-1,1,3-trione	2-[3-(methylsulfanyl)phenyl]-4-[(oxan-4-yl)methyl]-3,4-dihydro-2H-1??,2,4-benzothiadiazine-1,1,3-trione;2548981-26-4;AKOS040727821;F6782-4612;2-[3-(methylsulfanyl)phenyl]-4-[(oxan-4-yl)methyl]-3,4-dihydro-2H-1lambda,2,4-benzothiadiazine-1,1,3-trione;Row86584	418.102099	2.9931600000000014	missing	mcescaf	pluskal_nencka_mce_5001_G22_id
VVOJJNROGWMSSU-UHFFFAOYSA-N	VVOJJNROGWMSSU	CC(C)CNC(=O)c1nn2c(C(F)(F)F)cc(C(C)(C)C)nc2c1	CC(C)CNC(=O)c1nn2c(C(F)(F)F)cc(C(C)(C)C)nc2c1	5-tert-butyl-N-(2-methylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide	5-tert-butyl-N-(2-methylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;STK956257;AKOS003756318;Row161633	342.166746	3.053060000000001	positive	mcescaf	pluskal_nencka_mce_5001_H3_id
CXZXCGNXJUJTER-VCHYOVAHSA-N	CXZXCGNXJUJTER	CC(=NNC(=O)c1cc(Br)ccc1)C1CC2CCC1C2	C/C(=N\NC(=O)c1cc(Br)ccc1)C1CC2CCC1C2	N'-[(1E)-1-(bicyclo[2.2.1]hept-2-yl)ethylidene]-3-bromobenzohydrazide	N'-[(1E)-1-(bicyclo[2.2.1]hept-2-yl)ethylidene]-3-bromobenzohydrazide;N'-(1-bicyclo[2.2.1]hept-2-ylethylidene)-3-bromobenzohydrazide;STK420553;AKOS003283367;AKOS022162329;AK-968/40386478;N-[(E)-1-(2-bicyclo[2.2.1]heptanyl)ethylideneamino]-3-bromobenzamide;N'~1~-[(E)-1-BICYCLO[2.2.1]HEPT-2-YLETHYLIDENE]-3-BROMOBENZOHYDRAZIDE;Row157737	334.068075	3.936290000000003	missing	mcescaf	pluskal_nencka_mce_5001_H3_id
LNAAQGFVOUGFSA-UHFFFAOYSA-N	LNAAQGFVOUGFSA	Fc1ccc(OCc2nnc3sc(Cc4cc5c(cc4)OCCO5)nn23)cc1	Fc1ccc(OCc2nnc3sc(Cc4cc5c(cc4)OCCO5)nn23)cc1	6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-fluorophenoxy)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-fluorophenoxy)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;HMS3469H01;STK242393;AKOS000653585;AO-365/43368508;[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl 4-fluorophenyl ether;6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row200388	398.08489	1.50033	positive	mcescaf	pluskal_nencka_mce_5001_H3_id
FHAQVIBQFCWMQI-UHFFFAOYSA-N	FHAQVIBQFCWMQI	CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1	CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1	Row232692	Row232692	314.120132	3.1554400000000005	both	mcescaf	pluskal_nencka_mce_5001_H3_id
KISFVWUBBMAAAY-UHFFFAOYSA-N	KISFVWUBBMAAAY	COc1cc2c(cc1)c(Cl)c(C(=O)NNC(=O)C1CC1)s2	COc1cc2c(cc1)c(Cl)c(C(=O)NNC(=O)C1CC1)s2	3-chloro-N'-(cyclopropylcarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide	3-chloro-N'-(cyclopropylcarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide;STK038707;AKOS000492493;3-chloro-N'-(cyclopropanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide;AN-329/41328581;Row169977	324.033541	1.78876	both	mcescaf	pluskal_nencka_mce_5001_H3_id
WJXIDAAPWBCTAL-UHFFFAOYSA-N	WJXIDAAPWBCTAL	CC(C)Cc1nnc(N2C(=O)c3c(c(=O)c4ccccc4o3)C2c2ccc(O)cc2)s1	CC(C)Cc1nnc(N2C(=O)c3c(c(=O)c4ccccc4o3)C2c2ccc(O)cc2)s1	1-(4-hydroxyphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione	1-(4-hydroxyphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione;STK707664;AKOS005185106;1-(4-hydroxyphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione;1-(4-HYDROXYPHENYL)-2-[5-(2-METHYLPROPYL)-1,3,4-THIADIAZOL-2-YL]-1H,2H,3H,9H-CHROMENO[2,3-C]PYRROLE-3,9-DIONE;Row193599	433.109627	3.7080100000000025	both	mcescaf	pluskal_nencka_mce_5001_H3_id
FMEGMANQLUEYOL-UHFFFAOYSA-N	FMEGMANQLUEYOL	Cc1cc(C)c(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)cc1	Cc1cc(C)c(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)cc1	N-(2,4-dimethylphenyl)-9,10-dimethyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide	N-(2,4-dimethylphenyl)-9,10-dimethyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide;Oprea1_578090;AKOS001044824;AKOS016068434;AF-399/41752523;SR-01000038063;SR-01000038063-1;Z56871296;N-(2,4-dimethylphenyl)-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide;N~13~-(2,4-DIMETHYLPHENYL)-9,10-DIMETHYL-11-THIOXO-8-OXA-10,12-DIAZATRICYCLO[7.3.1.0~2,7~]TRIDECA-2(7),3,5-TRIENE-13-CARBOXAMIDE;Row112503	381.151098	2.5207900000000008	both	mcescaf	pluskal_nencka_mce_5001_H3_id
LPUQKAJQMWABRE-UHFFFAOYSA-N	LPUQKAJQMWABRE	CNC(C)Cc1ccccc1Sc1cc(OC)c(OC)cc1	CNC(C)Cc1ccccc1Sc1cc(OC)c(OC)cc1	N-(2-{2-[(3,4-dimethoxyphenyl)sulfanyl]phenyl}-1-methylethyl)-N-methylamine	N-(2-{2-[(3,4-dimethoxyphenyl)sulfanyl]phenyl}-1-methylethyl)-N-methylamine;Oprea1_856777;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;AKOS005065965;AE-641/30177037;Row107336	317.14495	2.809850000000001	positive	mcescaf	pluskal_nencka_mce_5001_H3_id
UVQKZSIWFUYKHM-UHFFFAOYSA-N	UVQKZSIWFUYKHM	CCN(CC)CCn1ncc(N2CCN(C)CC2)c(Cl)c1=O	CCN(CC)CCn1ncc(N2CCN(C)CC2)c(Cl)c1=O	4-chloro-2-[2-(diethylamino)ethyl]-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone	4-chloro-2-[2-(diethylamino)ethyl]-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone;Oprea1_492607;AI-204/31677016;4-chloro-2-[2-(diethylamino)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;Row138462	327.182588	1.50958	positive	mcescaf	pluskal_nencka_mce_5001_H4_id
NBYCJDACRVMVKG-UHFFFAOYSA-N	NBYCJDACRVMVKG	CCc1c(CC)nc2ncc(N3CCCC(C(=O)N(C)C)C3)cc2n1	CCc1c(CC)nc2ncc(N3CCCC(C(=O)N(C)C)C3)cc2n1	1-{2,3-DIETHYLPYRIDO[2,3-B]PYRAZIN-7-YL}-N,N-DIMETHYLPIPERIDINE-3-CARBOXAMIDE	1-{2,3-DIETHYLPYRIDO[2,3-B]PYRAZIN-7-YL}-N,N-DIMETHYLPIPERIDINE-3-CARBOXAMIDE;AKOS021806517	341.22156	1.5357499999999995	positive	mcescaf	pluskal_nencka_mce_5001_H4_id
NWLRMGZNQNVLCA-UHFFFAOYSA-N	NWLRMGZNQNVLCA	Cc1cc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)ccc1	Cc1cc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)ccc1	5-[(4-fluorobenzyl)amino]-2-[(3-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile	5-[(4-fluorobenzyl)amino]-2-[(3-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile;606948-76-9;5-[(4-fluorophenyl)methylamino]-2-[(3-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile;5-((4-Fluorobenzyl)amino)-2-((m-tolyloxy)methyl)oxazole-4-carbonitrile;STK875997;AKOS001685761;AF-399/41668967;Row112237	337.122655	3.1230400000000023	both	mcescaf	pluskal_nencka_mce_5001_H4_id
NQGLYXCBQFFJFP-UHFFFAOYSA-N	NQGLYXCBQFFJFP	COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1	COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1	4-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine	4-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;STL185974;AKOS001527580;4-[2-(4-methoxyphenoxy)ethylsulfanyl]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;4-{[2-(4-METHOXYPHENOXY)ETHYL]SULFANYL}-2-METHYL-5H,6H,7H-CYCLOPENTA[D]PYRIMIDINE;Row235081	316.124549	2.256460000000001	positive	mcescaf	pluskal_nencka_mce_5001_H4_id
RLSGASXDWDFTJB-UHFFFAOYSA-N	RLSGASXDWDFTJB	Cc1nn(C(=O)c2cc(C(=O)n3nc(C)cc3C)cc(C(=O)n3nc(C)cc3C)c2)c(C)c1	Cc1nn(C(=O)c2cc(C(=O)n3nc(C)cc3C)cc(C(=O)n3nc(C)cc3C)c2)c(C)c1	1-{3,5-bis[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]benzoyl}-3,5-dimethyl-1H-pyrazole	1-{3,5-bis[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]benzoyl}-3,5-dimethyl-1H-pyrazole;Oprea1_315772;[3,5-bis(3,5-dimethylpyrazole-1-carbonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone;AB-131/15501061;Row104797	444.190989	2.6997300000000006	missing	mcescaf	pluskal_nencka_mce_5001_H4_id
GYBNSBLUKWPBKZ-UHFFFAOYSA-N	GYBNSBLUKWPBKZ	Cc1cc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)no1	Cc1cc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)no1	2-(5-methyl-3-isoxazolyl)-5-phenylhexahydro-1H-isoindole-1,3(2H)-dione	2-(5-methyl-3-isoxazolyl)-5-phenylhexahydro-1H-isoindole-1,3(2H)-dione;2-(5-methyl-1,2-oxazol-3-yl)-5-phenylhexahydro-1H-isoindole-1,3(2H)-dione;MLS000624848;CHEMBL1485747;HMS2634E17;HMS3364H07;STK258123;AKOS003317275;AKOS022071769;CCG-342607;2-(5-methyl-1,2-oxazol-3-yl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;SMR000293594;AK-918/42029106;SR-01000272304;SR-01000272304-1;Row146969	310.131742	2.5662900000000004	positive	mcescaf	pluskal_nencka_mce_5001_H4_id
NNLHCQFFYNKDGS-UHFFFAOYSA-N	NNLHCQFFYNKDGS	O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1	O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1	1-azepanyl-[4-[(phenylthio)methyl]phenyl]methanone	1-azepanyl-[4-[(phenylthio)methyl]phenyl]methanone;Cambridge id 6466406;MLS000680995;azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;CHEMBL1489314;CHEBI:114385;HMS2582O04;SMR000269265;1-{4-[(phenylthio)methyl]benzoyl}azepane;Q27195785;Row135565	325.150035	4.777670000000004	positive	mcescaf	pluskal_nencka_mce_5001_H4_id
YXJSEBAOOITNEA-UHFFFAOYSA-N	YXJSEBAOOITNEA	O=S1(=O)c2ccccc2NC(c2cc(OC3CSC3)ccc2)N1Cc1ccccc1	O=S1(=O)c2ccccc2NC(c2cc(OC3CSC3)ccc2)N1Cc1ccccc1	AKOS001683692	AKOS001683692;2-benzyl-3-[3-(thietan-3-yloxy)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide;3-(2-benzyl-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl 3-thietanyl ether;Row197668	438.107185	3.4355500000000028	positive	mcescaf	pluskal_nencka_mce_5001_H4_id
NFRKPKLAMJLZRA-UHFFFAOYSA-N	NFRKPKLAMJLZRA	Cc1ccc(C2C3C(=O)N(c4c(C)cc(C)cc4C)C(=O)C3N3CCCN23)cc1	Cc1ccc(C2C3C(=O)N(c4c(C)cc(C)cc4C)C(=O)C3N3CCCN23)cc1	2-mesityl-9-(4-methylphenyl)tetrahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazole-1,3(2H,3aH)-dione	2-mesityl-9-(4-methylphenyl)tetrahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazole-1,3(2H,3aH)-dione;9-(4-methylphenyl)-2-(2,4,6-trimethylphenyl)tetrahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazole-1,3(2H,3aH)-dione;Oprea1_570135;AO-081/15044003;STL330215;AKOS003651425;AKOS022125812;7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione;Row196831	389.210327	2.8017200000000013	positive	mcescaf	pluskal_nencka_mce_5001_H5_id
PDSOSMOMBUMYNQ-UHFFFAOYSA-N	PDSOSMOMBUMYNQ	Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1	Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1	5-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3,4-oxadiazole-2(3H)-thione	5-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3,4-oxadiazole-2(3H)-thione;MLS000700501;CHEMBL1501035;DTXSID001125477;HMS2519F07;5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione;SMR000229522;AO-476/14512042;5-(((4-Methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)-1,3,4-oxadiazole-2-thiol;120873-57-6;5-[[(4-Methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl]-1,3,4-oxadiazole-2(3H)-thione;Row203453	305.040502	2.2772500000000004	both	mcescaf	pluskal_nencka_mce_5001_H5_id
ACWMEHXOHYZXMR-UHFFFAOYSA-N	ACWMEHXOHYZXMR	COc1c2nc(SCc3csc(NC(C)=O)n3)[nH]c2c(OC)cc1	COc1c2nc(SCc3csc(NC(C)=O)n3)[nH]c2c(OC)cc1	N-(4-{[(4,7-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]methyl}-1,3-thiazol-2-yl)acetamide	N-(4-{[(4,7-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]methyl}-1,3-thiazol-2-yl)acetamide;STK665674;AKOS005536250;AO-080/43441903;N-(4-{[(4,7-dimethoxy-1H-benzimidazol-2-yl)thio]methyl}-1,3-thiazol-2-yl)acetamide;N-[4-[(4,7-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide;Row196621	364.066382	1.3907299999999996	both	mcescaf	pluskal_nencka_mce_5001_H5_id
GQDDALGZWYZETE-GZTJUZNOSA-N	GQDDALGZWYZETE	CC(CC(=O)N1CCOCC1)=NNC(=O)c1ccc(Cl)cc1	C/C(CC(=O)N1CCOCC1)=N\NC(=O)c1ccc(Cl)cc1	Row129699	Row129699	323.103669	1.6398899999999996	missing	mcescaf	pluskal_nencka_mce_5001_H5_id
HJVXUQIBIZJSDW-UHFFFAOYSA-N	HJVXUQIBIZJSDW	CCn1cccc(-c2nnc(SCC3CCOCC3)n2C)c1=O	CCn1cccc(-c2nnc(SCC3CCOCC3)n2C)c1=O	AKOS040696055	AKOS040696055;Row94177	334.146347	2.59426	positive	mcescaf	pluskal_nencka_mce_5001_H5_id
SMOOKBJHIPJQPG-UHFFFAOYSA-N	SMOOKBJHIPJQPG	CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1	CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1	N-[5-cyano-2-(4-methyl-1-piperidinyl)-4-pyrimidinyl]-2-(4-phenyl-1-piperazinyl)acetamide	N-[5-cyano-2-(4-methyl-1-piperidinyl)-4-pyrimidinyl]-2-(4-phenyl-1-piperazinyl)acetamide;AO-476/43414161;N-[5-cyano-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-phenylpiperazin-1-yl)acetamide;Row204787	419.243359	1.14874	both	mcescaf	pluskal_nencka_mce_5001_H5_id
HZFYBKPLZJJUPC-UHFFFAOYSA-N	HZFYBKPLZJJUPC	O=C(c1ccc(-n2cccc2)cc1)N1C2CCC1CC(n1cccn1)C2	O=C(c1ccc(-n2cccc2)cc1)N1C2CCC1CC(n1cccn1)C2	2319723-23-2	2319723-23-2;3-(1H-pyrazol-1-yl)-8-[4-(1H-pyrrol-1-yl)benzoyl]-8-azabicyclo[3.2.1]octane;((1R,5S)-3-(1H-pyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)(4-(1H-pyrrol-1-yl)phenyl)methanone;AKOS039836326;F6549-2262;(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)-(4-pyrrol-1-ylphenyl)methanone;Row83156	346.179361	3.437380000000002	positive	mcescaf	pluskal_nencka_mce_5001_H5_id
KDQBTJMBPLHHLC-UHFFFAOYSA-N	KDQBTJMBPLHHLC	Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1	Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1	N-(5-bromopyridin-2-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide	N-(5-bromopyridin-2-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide;N-(5-bromopyridin-2-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide;384806-55-7;HMS3432A21;STK273684;AKOS001769450;CCG-123843;AG-205/11115221;SR-01000223060;SR-01000223060-1;Z201315958;N-(5-bromo-2-pyridinyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide;Row115217	325.983694	1.81978	positive	mcescaf	pluskal_nencka_mce_5001_H5_id
JQQYPGQPAZIWCF-UHFFFAOYSA-N	JQQYPGQPAZIWCF	CC(C)c1nc2ccccc2n1C1CN(S(=O)(=O)c2cc3c(cc2)oc(=O)n3C)C1	CC(C)c1nc2ccccc2n1C1CN(S(=O)(=O)c2cc3c(cc2)oc(=O)n3C)C1	2415453-71-1	2415453-71-1;3-methyl-5-({3-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]azetidin-1-yl}sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one;AKOS040004553;3-Methyl-5-[3-(2-propan-2-ylbenzimidazol-1-yl)azetidin-1-yl]sulfonyl-1,3-benzoxazol-2-one;Row89395	426.136176	2.730530000000001	negative	mcescaf	pluskal_nencka_mce_5001_H6_id
PNENGEFVBQPWCZ-UHFFFAOYSA-N	PNENGEFVBQPWCZ	O=C(c1ccc(C(=O)n2nnc3ccccc32)cc1)n1nnc2ccccc21	O=C(c1ccc(C(=O)n2nnc3ccccc32)cc1)n1nnc2ccccc21	101008-15-5	101008-15-5;1-[4-(1H-1,2,3-Benzotriazole-1-carbonyl)benzoyl]-1H-1,2,3-benzotriazole;[4-(Benzotriazole-1-carbonyl)-phenyl]-benzotriazol-1-yl-methanone;[4-(benzotriazole-1-carbonyl)phenyl]-(benzotriazol-1-yl)methanone;1,4-Phenylenebis((1H-benzo[d][1,2,3]triazol-1-yl)methanone);Oprea1_396775;Oprea1_676505;STK873835;AKOS000601434;CS-0335729;AG-690/36538049;SR-01000406811;benzene-1,4-diylbis(1H-benzotriazol-1-ylmethanone);SR-01000406811-1;1,1'-[1,4-phenylenedi(carbonyl)]bis-1H-1,2,3-benzotriazole;1-[4-(1H-1,2,3-benzotriazol-1-ylcarbonyl)benzoyl]-1H-1,2,3-benzotriazole	368.102174	1.5867399999999998	missing	mcescaf	pluskal_nencka_mce_5001_H6_id
YFPQKOUEYQSWAO-AWQFTUOYSA-N	YFPQKOUEYQSWAO	CNC(=S)NN=Cc1cc(OC)c(OCc2ccncc2)c(Br)c1	CNC(=S)N/N=C/c1cc(OC)c(OCc2ccncc2)c(Br)c1	3-bromo-5-methoxy-4-(4-pyridinylmethoxy)benzaldehyde N-methylthiosemicarbazone	3-bromo-5-methoxy-4-(4-pyridinylmethoxy)benzaldehyde N-methylthiosemicarbazone;MLS001180200;CHEMBL3193189;1-[(E)-[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea;SMR000477254;AN-648/40683042;Row183514	408.025559	1.82526	both	mcescaf	pluskal_nencka_mce_5001_H6_id
OZGUBQHQKJKTEI-JJIBRWJFSA-N	OZGUBQHQKJKTEI	COc1cccc(C=NN2CCN(c3c(S(=O)(=O)N4CCCCC4)cncc3)CC2)c1	COc1cccc(/C=N/N2CCN(c3c(S(=O)(=O)N4CCCCC4)cncc3)CC2)c1	N-(3-methoxybenzylidene)-N-{4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]-1-piperazinyl}amine	N-(3-methoxybenzylidene)-N-{4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]-1-piperazinyl}amine;AJ-333/09216043;MLS000704606;CHEMBL3190901;SMR000231057;(E)-1-(3-methoxyphenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-4-yl)piperazin-1-yl]methanimine;Row142119	443.199111	1.4151600000000002	positive	mcescaf	pluskal_nencka_mce_5001_H6_id
CNQWLRKAQTVUBC-UHFFFAOYSA-N	CNQWLRKAQTVUBC	CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1	CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1	3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one	3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one;Oprea1_633355;AI-204/31719040;3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;Row139111	319.135448	1.02248	positive	mcescaf	pluskal_nencka_mce_5001_H6_id
WHSHTBUFXXECJE-UHFFFAOYSA-N	WHSHTBUFXXECJE	COc1cc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)cc(OC)c1	COc1cc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)cc(OC)c1	3-[1-(3,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine	3-[1-(3,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine;HMS3558D09;AKOS005050835	424.131759	1.0904299999999996	both	mcescaf	pluskal_nencka_mce_5001_H6_id
UWCZSBKZDIBKCQ-UHFFFAOYSA-N	UWCZSBKZDIBKCQ	Cc1noc(COc2ccccc2OCc2c(Cl)c(C)no2)c1Cl	Cc1noc(COc2ccccc2OCc2c(Cl)c(C)no2)c1Cl	5,5'-[1,2-Phenylenebis(oxymethylene)]-bis(4-chloro-3-methylisoxazole)	5,5'-[1,2-Phenylenebis(oxymethylene)]-bis(4-chloro-3-methylisoxazole);301212-26-0;4-chloro-5-[[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]methyl]-3-methyl-1,2-oxazole;1,2-Bis((4-chloro-3-methylisoxazol-5-yl)methoxy)benzene;4-chloro-5-({2-[(4-chloro-3-methyl-5-isoxazolyl)methoxy]phenoxy}methyl)-3-methylisoxazole;SMR000114423;MLS000550575;C16H14Cl2N2O4;CHEMBL1391124;HMS2376C23;AKOS005267238;BB 0305620;AG-690/36281015;Row130371	368.033062	3.6005800000000026	positive	mcescaf	pluskal_nencka_mce_5001_H6_id
RHQXWYUGQWMZSF-UHFFFAOYSA-N	RHQXWYUGQWMZSF	COc1ccc(-c2c(C)sc(=NC(=O)c3ccccc3)n2-c2cnc(SC)nc2)cc1	COc1ccc(-c2c(C)sc(=NC(=O)c3ccccc3)n2-c2cnc(SC)nc2)cc1	N-(4-(4-methoxyphenyl)-5-methyl-3-[2-(methylsulfanyl)-5-pyrimidinyl]-1,3-thiazol-2(3H)-ylidene)benzamide	N-(4-(4-methoxyphenyl)-5-methyl-3-[2-(methylsulfanyl)-5-pyrimidinyl]-1,3-thiazol-2(3H)-ylidene)benzamide;Oprea1_480549;N-[4-(4-methoxyphenyl)-5-methyl-3-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-2-ylidene]benzamide;AI-020/37280179;Row138304	448.102768	4.425840000000003	positive	mcescaf	pluskal_nencka_mce_5001_H6_id
FCUWWYJELRALIL-UHFFFAOYSA-N	FCUWWYJELRALIL	CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1	CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1	2-amino-4-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-6-(methylsulfanyl)-5-pyrimidinecarbonitrile	2-amino-4-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-6-(methylsulfanyl)-5-pyrimidinecarbonitrile;STK541185;AKOS003683412;2-amino-4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile;AM-807/12426030;2-amino-4-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-6-(methylsulfanyl)pyrimidine-5-carbonitrile;Row163719	360.035082	0.7252099999999997	both	mcescaf	pluskal_nencka_mce_5001_H7_id
ZLGBNDCZBLPQHR-UHFFFAOYSA-N	ZLGBNDCZBLPQHR	O=S(=O)(CCC(F)(F)F)NCc1cc(-c2ccco2)cnc1	O=S(=O)(CCC(F)(F)F)NCc1cc(-c2ccco2)cnc1	2034613-73-3	2034613-73-3;3,3,3-trifluoro-N-((5-(furan-2-yl)pyridin-3-yl)methyl)propane-1-sulfonamide;3,3,3-trifluoro-N-{[5-(furan-2-yl)pyridin-3-yl]methyl}propane-1-sulfonamide;3,3,3-trifluoro-N-[[5-(furan-2-yl)pyridin-3-yl]methyl]propane-1-sulfonamide;AKOS026699240;F6561-1716;Row63927	334.059898	2.27867	both	mcescaf	pluskal_nencka_mce_5001_H7_id
GOZVPOAXFAHKPG-YBFXNURJSA-N	GOZVPOAXFAHKPG	O=C(CCC(=O)NN=Cc1ccc(Br)s1)NCc1ccccc1	O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1	MLS000701404	MLS000701404;N-benzyl-4-{2-[(5-bromothien-2-yl)methylene]hydrazino}-4-oxobutanamide;SMR000228704;CHEMBL3189270;BDBM45572;cid_3813249;STK045183;AKOS000489259;AN-329/40614028;N-benzyl-N''-[(5-bromo-2-thienyl)methyleneamino]succinamide;N-benzyl-N''-[(5-bromothiophen-2-yl)methylideneamino]butanediamide;N''-[(5-bromo-2-thiophenyl)methylideneamino]-N-(phenylmethyl)butanediamide;N-benzyl-N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]butanediamide;N''-[(5-bromanylthiophen-2-yl)methylideneamino]-N-(phenylmethyl)butanediamide;N-benzyl-4-{(2E)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl}-4-oxobutanamide;Row168744	393.01466	2.9478800000000014	both	mcescaf	pluskal_nencka_mce_5001_H7_id
NQWIDFQODDAUTD-UHFFFAOYSA-N	NQWIDFQODDAUTD	COc1cccc(CCNC(=O)Cc2noc(-c3c(F)cc(F)cc3)c2)c1	COc1cccc(CCNC(=O)Cc2noc(-c3c(F)cc(F)cc3)c2)c1	1105216-52-1	1105216-52-1;2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide;2-(5-(2,4-difluorophenyl)isoxazol-3-yl)-N-(3-methoxyphenethyl)acetamide;AKOS024487313;VU0627720-1;F5001-1515;Row88348	372.128549	2.5779500000000004	both	mcescaf	pluskal_nencka_mce_5001_H7_id
FZWHSJOCPJPBPU-UHFFFAOYSA-N	FZWHSJOCPJPBPU	Cc1nc(C)c(CN(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)s1	Cc1nc(C)c(CN(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)s1	N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-1-phenylmethanesulfonylazetidin-3-amine	N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-1-phenylmethanesulfonylazetidin-3-amine;2549004-15-9;AKOS040730142;F6788-9682;Row68019	365.123169	2.1871	positive	mcescaf	pluskal_nencka_mce_5001_H7_id
ZNUMPHYRTDZSKK-UHFFFAOYSA-N	ZNUMPHYRTDZSKK	Cc1ccc(Nc2nc(C(=O)NCCc3c(C)onc3C)nc3ccccc23)cc1	Cc1ccc(Nc2nc(C(=O)NCCc3c(C)onc3C)nc3ccccc23)cc1	N-[2-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)ETHYL]-4-[(4-METHYLPHENYL)AMINO]QUINAZOLINE-2-CARBOXAMIDE	N-[2-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)ETHYL]-4-[(4-METHYLPHENYL)AMINO]QUINAZOLINE-2-CARBOXAMIDE;AKOS021930236;BRD-K91957852-001-01-3	401.185175	2.7959700000000014	both	mcescaf	pluskal_nencka_mce_5001_H7_id
UEELWYQTDQJGBO-UHFFFAOYSA-N	UEELWYQTDQJGBO	CC1CCc2c(C1)sc(NC(=O)c1nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c1)c2C(N)=O	CC1CCc2c(C1)sc(NC(=O)c1nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c1)c2C(N)=O	N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide	N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;STL330338;AKOS000560743;AKOS022104120;SR-01000550914;SR-01000550914-1;N-[3-(AMINOCARBONYL)-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL]-5-PHENYL-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE-2-CARBOXAMIDE;Row127201	499.128981	3.7042100000000016	missing	mcescaf	pluskal_nencka_mce_5001_H7_id
KNNWIDCRHYCRLT-UHFFFAOYSA-N	KNNWIDCRHYCRLT	CCN(CC)c1nc2c(ccc(C(=O)NCc3ccc(C)o3)c2)c(=O)n1-c1ccccc1	CCN(CC)c1nc2c(ccc(C(=O)NCc3ccc(C)o3)c2)c(=O)n1-c1ccccc1	AKOS021903341	AKOS021903341;2-(diethylamino)-N-[(5-methyl-2-furyl)methyl]-4-oxo-3-phenyl-3,4-dihydroquinazoline-7-carboxamide;2-(diethylamino)-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3-phenyl-3,4-dihydroquinazoline-7-carboxamide	430.200491	3.8000400000000014	positive	mcescaf	pluskal_nencka_mce_5001_H7_id
JNLNEWAVLVLLAP-UHFFFAOYSA-N	JNLNEWAVLVLLAP	Cc1cc(-c2noc(-c3cn(CC(=O)Nc4cc(C)c(C)cc4)c4c(ccc(C)n4)c3=O)n2)ccc1	Cc1cc(-c2noc(-c3cn(CC(=O)Nc4cc(C)c(C)cc4)c4c(ccc(C)n4)c3=O)n2)ccc1	1030133-44-8	1030133-44-8;N-(3,4-dimethylphenyl)-2-{7-methyl-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-1,4-dihydro-1,8-naphthyridin-1-yl}acetamide;AKOS005042250;VU0626960-1;F3407-4136;1-(2,6-difluorobenzoyl)-4-[2-(3-fluorophenoxy)ethyl]piperidine;N-(3,4-dimethylphenyl)-2-(7-methyl-4-oxo-3-(3-(m-tolyl)-1,2,4-oxadiazol-5-yl)-1,8-naphthyridin-1(4H)-yl)acetamide;N-(3,4-dimethylphenyl)-2-[7-methyl-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-1,8-naphthyridin-1-yl]acetamide	479.19574	4.097860000000003	missing	mcescaf	pluskal_nencka_mce_5001_H8_id
ARPJCPCRTOXEQZ-UHFFFAOYSA-N	ARPJCPCRTOXEQZ	O=C(CN1CCN(c2nnc(C3CC3)cc2)CC1)NCc1ccc(F)cc1	O=C(CN1CCN(c2nnc(C3CC3)cc2)CC1)NCc1ccc(F)cc1	2-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide	2-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide;2034234-07-4;2-(4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl)-N-(4-fluorobenzyl)acetamide;AKOS032463588;F6564-5510;Row76359	369.196489	1.4414699999999996	both	mcescaf	pluskal_nencka_mce_5001_H8_id
BGRFGLZZRSRJSD-UHFFFAOYSA-N	BGRFGLZZRSRJSD	CCc1cc2c(nc(CNc3cc(Cl)ccc3)[nH]c2=O)s1	CCc1cc2c(nc(CNc3cc(Cl)ccc3)[nH]c2=O)s1	2-[(3-chloroanilino)methyl]-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one	2-[(3-chloroanilino)methyl]-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one;AR-434/42807588;2-[(3-chloroanilino)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;Row232890	319.054611	3.793940000000002	both	mcescaf	pluskal_nencka_mce_5001_H8_id
ZZCNNYSEOJJTBA-UHFFFAOYSA-N	ZZCNNYSEOJJTBA	O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1	O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1	2-(benzylsulfanyl)-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]ethan-1-one	2-(benzylsulfanyl)-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]ethan-1-one;2415534-44-8;AKOS040703770;Row61247	350.148655	2.9048900000000017	positive	mcescaf	pluskal_nencka_mce_5001_H8_id
FNNIBDQTBWLLEO-UHFFFAOYSA-N	FNNIBDQTBWLLEO	Cc1cc(C)c(-c2c(O)c3c(CC(C)(C)CC3=O)n(C)c2=O)c(C)c1	Cc1cc(C)c(-c2c(O)c3c(CC(C)(C)CC3=O)n(C)c2=O)c(C)c1	4-hydroxy-3-mesityl-1,7,7-trimethyl-7,8-dihydro-2,5(1H,6H)-quinolinedione	4-hydroxy-3-mesityl-1,7,7-trimethyl-7,8-dihydro-2,5(1H,6H)-quinolinedione;4-hydroxy-1,7,7-trimethyl-3-(2,4,6-trimethylphenyl)-6,8-dihydroquinoline-2,5-dione;MLS000699564;CHEMBL1505197;CHEBI:121141;HMS2538L04;SMR000224715;AE-406/41056992;Q27209388;Row105638	339.183444	3.6221700000000014	positive	mcescaf	pluskal_nencka_mce_5001_H8_id
AKYYEMBSJPJZGS-UHFFFAOYSA-N	AKYYEMBSJPJZGS	COc1c(S(=O)(=O)N2CCc3c2ccc(-c2ccncc2)c3)cc(F)cc1	COc1c(S(=O)(=O)N2CCc3c2ccc(-c2ccncc2)c3)cc(F)cc1	2034376-05-9	2034376-05-9;1-((5-fluoro-2-methoxyphenyl)sulfonyl)-5-(pyridin-4-yl)indoline;1-(5-fluoro-2-methoxyphenyl)sulfonyl-5-pyridin-4-yl-2,3-dihydroindole;1-(5-fluoro-2-methoxybenzenesulfonyl)-5-(pyridin-4-yl)-2,3-dihydro-1H-indole;AKOS025315555;F6445-2771;Row95460	384.094392	2.26194	positive	mcescaf	pluskal_nencka_mce_5001_H8_id
ZNPCVZMOUAMGQD-DHRITJCHSA-N	ZNPCVZMOUAMGQD	COc1cccc(C=NNC(=O)C2CCN(Cc3c(Cl)cc(F)cc3)CC2)c1OC	COc1cccc(/C=N/NC(=O)C2CCN(Cc3c(Cl)cc(F)cc3)CC2)c1OC	1-(2-chloro-4-fluorobenzyl)-N'-(2,3-dimethoxybenzylidene)-4-piperidinecarbohydrazide	1-(2-chloro-4-fluorobenzyl)-N'-(2,3-dimethoxybenzylidene)-4-piperidinecarbohydrazide;AK-968/15606182;STK452445;AKOS003273014;1-[(2-chloro-4-fluorophenyl)methyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide;1-(2-chloro-4-fluorobenzyl)-N'-[(E)-(2,3-dimethoxyphenyl)methylidene]piperidine-4-carbohydrazide;Row156107	433.156848	2.8243600000000013	both	mcescaf	pluskal_nencka_mce_5001_H8_id
ZUJUFVQOLGSMTK-UHFFFAOYSA-N	ZUJUFVQOLGSMTK	CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1	CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1	1-methyl-1-({[1-(oxolan-3-yl)piperidin-4-yl]methyl}carbamoyl)ethyl acetate	1-methyl-1-({[1-(oxolan-3-yl)piperidin-4-yl]methyl}carbamoyl)ethyl acetate;2034204-53-8;AKOS032467417;F6556-3257;2-methyl-1-oxo-1-(((1-(tetrahydrofuran-3-yl)piperidin-4-yl)methyl)amino)propan-2-yl acetate;Row58438	312.204907	0.9452	positive	mcescaf	pluskal_nencka_mce_5001_H8_id
FNALQPVQVVLGCE-UHFFFAOYSA-N	FNALQPVQVVLGCE	O=C(C1CCCN(c2ccnc3ccccc23)C1)N1CCSCC1	O=C(C1CCCN(c2ccnc3ccccc23)C1)N1CCSCC1	4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]quinoline	4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]quinoline;2640976-80-1;AKOS040724555;F6753-3321;Row98562	341.156183	2.2175700000000003	positive	mcescaf	pluskal_nencka_mce_5001_H9_id
OSRAVVOLNNMBMU-UHFFFAOYSA-N	OSRAVVOLNNMBMU	Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1	Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1	2380072-11-5	2380072-11-5;2-[4-(6-Tert-butyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-5-methyl-1,3,4-thiadiazole;4-tert-butyl-5-fluoro-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pyrimidine;AKOS040720638;Row58247	336.153244	1.5290799999999998	positive	mcescaf	pluskal_nencka_mce_5001_H9_id
GJJXETDQYMHEIX-UHFFFAOYSA-N	GJJXETDQYMHEIX	CCn1nccc1-c1nc(C2CCN(C(=O)OC(C)(C)C)CC2)no1	CCn1nccc1-c1nc(C2CCN(C(=O)OC(C)(C)C)CC2)no1	tert-butyl 4-[5-(1-ethyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate	tert-butyl 4-[5-(1-ethyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate;2640888-42-0;AKOS040871178;Row78641	347.19574	2.6327700000000007	missing	mcescaf	pluskal_nencka_mce_5001_H9_id
SKZMLLOZZWNWCK-UHFFFAOYSA-N	SKZMLLOZZWNWCK	CN(C)CCCNc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O	CN(C)CCCNc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O	2-benzyl-5-(benzylsulfanyl)-4-{[3-(dimethylamino)propyl]amino}-3(2H)-pyridazinone	2-benzyl-5-(benzylsulfanyl)-4-{[3-(dimethylamino)propyl]amino}-3(2H)-pyridazinone;AP-786/42299999;2-benzyl-5-benzylsulfanyl-4-[3-(dimethylamino)propylamino]pyridazin-3-one;Row220846	408.198383	4.249350000000003	positive	mcescaf	pluskal_nencka_mce_5001_H9_id
LXKUVRGEYJNUFE-UHFFFAOYSA-N	LXKUVRGEYJNUFE	CC(C)(C)C1CCc2c(C1)sc1c2C(=O)NC(c2cnccc2)N1	CC(C)(C)C1CCc2c(C1)sc1c2C(=O)NC(c2cnccc2)N1	7-tert-butyl-2-(3-pyridinyl)-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4-ol	7-tert-butyl-2-(3-pyridinyl)-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4-ol;7-tert-butyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one;896074-41-2;STK592374;AKOS005514557;AK-778/43413392;7-tert-butyl-2-(pyridin-3-yl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one;Row143847	341.156183	3.548750000000002	positive	mcescaf	pluskal_nencka_mce_5001_H9_id
CMHUYZMOCROUMD-UHFFFAOYSA-N	CMHUYZMOCROUMD	Cc1c(Cl)cc(NC(=O)CCc2cc3c(cc2)nc[nH]3)cc1	Cc1c(Cl)cc(NC(=O)CCc2cc3c(cc2)nc[nH]3)cc1	3-(1H-1,3-BENZODIAZOL-5-YL)-N-(3-CHLORO-4-METHYLPHENYL)PROPANAMIDE	3-(1H-1,3-BENZODIAZOL-5-YL)-N-(3-CHLORO-4-METHYLPHENYL)PROPANAMIDE;AKOS021927797	313.09819	3.177570000000001	both	mcescaf	pluskal_nencka_mce_5001_H9_id
FFCADKCPKNDIHY-UHFFFAOYSA-N	FFCADKCPKNDIHY	O=C(O)CSc1nnc(COc2c(Cl)cc(Cl)cc2)o1	O=C(O)CSc1nnc(COc2c(Cl)cc(Cl)cc2)o1	79685-88-4	79685-88-4;({5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetic acid;2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic Acid;STK273736;Acetic acid, [[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]-;DTXSID50429449;AKOS003386614;AP-853/15278036;Row221218	333.958183	2.506970000000001	negative	mcescaf	pluskal_nencka_mce_5001_H9_id
KTZYDKPTEBJQON-UHFFFAOYSA-N	KTZYDKPTEBJQON	CCc1c(F)c(N2CC3CN(Cc4c(C(C)C)ocn4)CC3C2)ncn1	CCc1c(F)c(N2CC3CN(Cc4c(C(C)C)ocn4)CC3C2)ncn1	2640945-52-2	2640945-52-2;4-ethyl-5-fluoro-6-(5-{[5-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine;AKOS040875624;Row62473	359.212139	2.3129600000000003	positive	mcescaf	pluskal_nencka_mce_5001_H9_id
GYDKLLKQSOQDHD-UHFFFAOYSA-N	GYDKLLKQSOQDHD	Cc1nc(OCC23CCCC2CN(S(=O)(=O)c2cn(C)nc2)C3)ncc1	Cc1nc(OCC23CCCC2CN(S(=O)(=O)c2cn(C)nc2)C3)ncc1	2640877-86-5	2640877-86-5;4-methyl-2-({2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-octahydrocyclopenta[c]pyrrol-3a-yl}methoxy)pyrimidine;AKOS040872539;Row70498	377.152161	0.7631900000000005	positive	mcescaf	pluskal_nencka_mce_5001_H10_id
TWPXNJQKKVTMMZ-UHFFFAOYSA-N	TWPXNJQKKVTMMZ	Cc1nn(-c2nc(CCNC(=O)c3cc(N(C)C)ccc3)cs2)c(C)c1	Cc1nn(-c2nc(CCNC(=O)c3cc(N(C)C)ccc3)cs2)c(C)c1	1421465-17-9	1421465-17-9;N-(2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazol-4-yl)ethyl)-3-(dimethylamino)benzamide;N-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3-thiazol-4-yl]ethyl}-3-(dimethylamino)benzamide;AKOS024553816;VU0547001-1;F6403-1749;3-(dimethylamino)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]benzamide;Row77206	369.162331	2.19468	positive	mcescaf	pluskal_nencka_mce_5001_H10_id
MLGWPKAJJZRCGW-UHFFFAOYSA-N	MLGWPKAJJZRCGW	Cc1ccc(NS(=O)(=O)c2c(Cl)cc(C)c(OCC(=O)Nc3nncs3)c2)cc1	Cc1ccc(NS(=O)(=O)c2c(Cl)cc(C)c(OCC(=O)Nc3nncs3)c2)cc1	2-[4-chloro-2-methyl-5-(4-toluidinosulfonyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)acetamide	2-[4-chloro-2-methyl-5-(4-toluidinosulfonyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)acetamide;2-[4-chloro-2-methyl-5-[(4-methylphenyl)sulfamoyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)acetamide;AP-866/42942060;Row222858	452.037975	2.18558	both	mcescaf	pluskal_nencka_mce_5001_H10_id
GGNMSJDDSDIQRS-UHFFFAOYSA-N	GGNMSJDDSDIQRS	CCCN(CCC)C(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1	CCCN(CCC)C(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1	1-(4-METHYLBENZENESULFONYL)-5-OXO-N,N-DIPROPYLPYRROLIDINE-2-CARBOXAMIDE	1-(4-METHYLBENZENESULFONYL)-5-OXO-N,N-DIPROPYLPYRROLIDINE-2-CARBOXAMIDE;AKOS021925866	366.161328	2.1606000000000005	positive	mcescaf	pluskal_nencka_mce_5001_H10_id
NZTHTMTXMPHHEA-UHFFFAOYSA-N	NZTHTMTXMPHHEA	CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cc3c(cc2)OCCO3)cc1	CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cc3c(cc2)OCCO3)cc1	2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 4-(4-ethoxyphenyl)-4-oxobutanoate	2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 4-(4-ethoxyphenyl)-4-oxobutanoate;STK204810;AKOS005415676;[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate;NCGC00329674-01;AB00283866-03;SR-01000226287;SR-01000226287-1;Row119081	398.136553	1.74885	positive	mcescaf	pluskal_nencka_mce_5001_H10_id
BHPSIEISUBWAIR-UHFFFAOYSA-N	BHPSIEISUBWAIR	CC(C)c1noc(-c2cc3nnc(CC(=O)N4CCSCC4)n3cc2)n1	CC(C)c1noc(-c2cc3nnc(CC(=O)N4CCSCC4)n3cc2)n1	2-{7-[3-(PROPAN-2-YL)-1,2,4-OXADIAZOL-5-YL]-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}-1-(THIOMORPHOLIN-4-YL)ETHAN-1-ONE	2-{7-[3-(PROPAN-2-YL)-1,2,4-OXADIAZOL-5-YL]-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}-1-(THIOMORPHOLIN-4-YL)ETHAN-1-ONE;AKOS021752449	372.136845	1.3169499999999998	missing	mcescaf	pluskal_nencka_mce_5001_H10_id
LLACFYZWYFXHMQ-UHFFFAOYSA-N	LLACFYZWYFXHMQ	CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12	CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12	STL568509	STL568509;AKOS032424387;AO-022/43513868;2-[(3-isopropyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-phenylacetamide;N-phenyl-2-{[3-(propan-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide;Row194591	327.115381	2.22096	both	mcescaf	pluskal_nencka_mce_5001_H10_id
ARPIKGGVTJYLOK-UHFFFAOYSA-N	ARPIKGGVTJYLOK	CC(C)Oc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1	CC(C)Oc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1	3-{[2-(4-isopropoxyphenoxy)ethyl]sulfanyl}-5-phenyl-4H-1,2,4-triazol-4-ylamine	3-{[2-(4-isopropoxyphenoxy)ethyl]sulfanyl}-5-phenyl-4H-1,2,4-triazol-4-ylamine;BAS 06705106;STK709696;3-phenyl-5-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine;AKOS000591865;AR-422/41754035;3-{[2-(4-ISOPROPOXYPHENOXY)ETHYL]SULFANYL}-5-PHENYL-4H-1,2,4-TRIAZOL-4-AMINE;3-phenyl-5-({2-[4-(propan-2-yloxy)phenoxy]ethyl}sulfanyl)-4H-1,2,4-triazol-4-amine;Row232783	370.146347	2.20435	positive	mcescaf	pluskal_nencka_mce_5001_H10_id
WPAGCKRIEPJHHV-UHFFFAOYSA-N	WPAGCKRIEPJHHV	CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1cc(OC)c(OC)cc1	CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1cc(OC)c(OC)cc1	N-[3-(3,4-dimethoxyphenyl)-4-ethyl-3H-1,5-benzodiazepin-2-yl]cyclopropanecarboxamide	N-[3-(3,4-dimethoxyphenyl)-4-ethyl-3H-1,5-benzodiazepin-2-yl]cyclopropanecarboxamide;903436-09-9;N-[3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]cyclopropanecarboxamide;STK273272;AKOS002307583;AKOS016235239;AO-022/43452182;N~1~-[3-(3,4-DIMETHOXYPHENYL)-4-ETHYL-3H-1,5-BENZODIAZEPIN-2-YL]-1-CYCLOPROPANECARBOXAMIDE;Row192386	391.189592	2.799150000000001	both	mcescaf	pluskal_nencka_mce_5001_H11_id
SXIASZKNAHIKKD-UHFFFAOYSA-N	SXIASZKNAHIKKD	Cc1cc2c(cc1)nc(-c1c(O)cc(N=Cc3cc4c(cc3)OCO4)cc1)o2	Cc1cc2c(cc1)nc(-c1c(O)cc(N=Cc3cc4c(cc3)OCO4)cc1)o2	5-[(1,3-benzodioxol-5-ylmethylene)amino]-2-(6-methyl-1,3-benzoxazol-2-yl)phenol	5-[(1,3-benzodioxol-5-ylmethylene)amino]-2-(6-methyl-1,3-benzoxazol-2-yl)phenol;ZINC00711418;Oprea1_646239;MFCD00350248;AKOS001711983;EU-0084062;AG-205/33146047;5-(1,3-benzodioxol-5-ylmethylideneamino)-2-(6-methyl-1,3-benzoxazol-2-yl)phenol;5-{[(E)-1-(1,3-benzodioxol-5-yl)methylidene]amino}-2-(6-methyl-1,3-benzoxazol-2-yl)phenol;Row116818	372.111007	2.30242	missing	mcescaf	pluskal_nencka_mce_5001_H11_id
SVVLTFRWXPJZSM-UHFFFAOYSA-N	SVVLTFRWXPJZSM	COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1	COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1	2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide	2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide;2-{[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide;Row134080	362.177647	2.3137600000000003	positive	mcescaf	pluskal_nencka_mce_5001_H11_id
HXRJELCRGDMZQB-UFFVCSGVSA-N	HXRJELCRGDMZQB	CCNC(=S)NN=Cc1cc(OCc2c(F)cccc2Cl)ccc1	CCNC(=S)N/N=C/c1cc(OCc2c(F)cccc2Cl)ccc1	3-[(2-chloro-6-fluorobenzyl)oxy]benzaldehyde N-ethylthiosemicarbazone	3-[(2-chloro-6-fluorobenzyl)oxy]benzaldehyde N-ethylthiosemicarbazone;MLS000704214;CHEMBL3197603;CHEBI:109060;STL380412;AKOS000400190;1-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea;SMR000228453;AM-879/41890787;(2E)-2-{3-[(2-chloro-6-fluorobenzyl)oxy]benzylidene}-N-ethylhydrazinecarbothioamide;Row165196	365.076489	3.3041700000000027	positive	mcescaf	pluskal_nencka_mce_5001_H11_id
FIPJYCSLXSWRIM-UHFFFAOYSA-N	FIPJYCSLXSWRIM	COc1cc2c(cc1)SC1CC(=O)N(CCN(C)C)C1=N2	COc1cc2c(cc1)SC1CC(=O)N(CCN(C)C)C1=N2	1-[2-(dimethylamino)ethyl]-7-methoxy-3,3a-dihydropyrrolo[3,2-b][1,4]benzothiazin-2(1H)-one	1-[2-(dimethylamino)ethyl]-7-methoxy-3,3a-dihydropyrrolo[3,2-b][1,4]benzothiazin-2(1H)-one;AI-204/42785498;1-[2-(dimethylamino)ethyl]-7-methoxy-3,3a-dihydropyrrolo[3,2-b][1,4]benzothiazin-2-one;Row139491	305.119798	1.04237	both	mcescaf	pluskal_nencka_mce_5001_H11_id
GZQDIPWHKYGPSR-UHFFFAOYSA-N	GZQDIPWHKYGPSR	CCNS(=O)(=O)c1c(C)ccc(-c2c(NC(C)=O)onc2CC)c1	CCNS(=O)(=O)c1c(C)ccc(-c2c(NC(C)=O)onc2CC)c1	N-{3-ETHYL-4-[3-(ETHYLSULFAMOYL)-4-METHYLPHENYL]-1,2-OXAZOL-5-YL}ACETAMIDE	N-{3-ETHYL-4-[3-(ETHYLSULFAMOYL)-4-METHYLPHENYL]-1,2-OXAZOL-5-YL}ACETAMIDE;CHEMBL4963109;AKOS021734767	351.125277	1.49096	both	mcescaf	pluskal_nencka_mce_5001_H11_id
PMXMFELSKPYMBT-UHFFFAOYSA-N	PMXMFELSKPYMBT	Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)o2)n[nH]1	Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)o2)n[nH]1	1-{[5-(3-METHYL-1H-PYRAZOL-5-YL)FURAN-2-YL]SULFONYL}-4-(PYRROLIDINE-1-CARBONYL)PIPERIDINE	1-{[5-(3-METHYL-1H-PYRAZOL-5-YL)FURAN-2-YL]SULFONYL}-4-(PYRROLIDINE-1-CARBONYL)PIPERIDINE;AKOS021890080	392.151826	1.45848	both	mcescaf	pluskal_nencka_mce_5001_H11_id
BMXACRHZRMBTRE-UHFFFAOYSA-N	BMXACRHZRMBTRE	Brc1cn(CC2CN(CCn3ccnn3)C2)nc1	Brc1cn(CC2CN(CCn3ccnn3)C2)nc1	1-(2-{3-[(4-bromo-1H-pyrazol-1-yl)methyl]azetidin-1-yl}ethyl)-1H-1,2,3-triazole	1-(2-{3-[(4-bromo-1H-pyrazol-1-yl)methyl]azetidin-1-yl}ethyl)-1H-1,2,3-triazole;2549011-03-0;AKOS040715753;Row93509	310.054157	0.8690999999999999	positive	mcescaf	pluskal_nencka_mce_5001_H11_id
IYAHRVMBSJPMAF-UHFFFAOYSA-N	IYAHRVMBSJPMAF	Nc1c(C(=O)c2ccccc2)sc2nc3c(COCC3)c(-c3ccccc3)c12	Nc1c(C(=O)c2ccccc2)sc2nc3c(COCC3)c(-c3ccccc3)c12	AN-848/43372189	AN-848/43372189;(3-amino-4-phenyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridin-2-yl)(phenyl)methanone;Row189561	386.108899	3.4413100000000023	positive	mcescaf	pluskal_nencka_mce_5001_H12_id
KLRVFEYIFKUCLB-UHFFFAOYSA-N	KLRVFEYIFKUCLB	Cc1nn(CC(=O)N2CCCc3ccccc32)c(=O)c2c1cnn2-c1cc(Cl)ccc1	Cc1nn(CC(=O)N2CCCc3ccccc32)c(=O)c2c1cnn2-c1cc(Cl)ccc1	955800-29-0	955800-29-0;1-(3-chlorophenyl)-4-methyl-6-[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one;F2459-0165;AKOS024649575;1-(3-chlorophenyl)-6-(2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazin-7(6H)-one;1-(3-chlorophenyl)-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methylpyrazolo[3,4-d]pyridazin-7-one;Row88739	433.130553	3.3148500000000016	positive	mcescaf	pluskal_nencka_mce_5001_H12_id
HSYKDCQKKPQRJX-UHFFFAOYSA-N	HSYKDCQKKPQRJX	Cc1cc(C)c(N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1	Cc1cc(C)c(N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1	4-mesityl-N,N-dimethyl-1-piperazinesulfonamide	4-mesityl-N,N-dimethyl-1-piperazinesulfonamide;825608-18-2;N,N-dimethyl-4-(2,4,6-trimethylphenyl)piperazine-1-sulfonamide;4-mesityl-N,N-dimethylpiperazine-1-sulfonamide;F3083-0211;AKOS002245060;VU0492473-1;AP-124/43238095;Z274554000;Row210193	311.166748	0.9955200000000002	positive	mcescaf	pluskal_nencka_mce_5001_H12_id
WJDXYYYDPOQBTF-UHFFFAOYSA-N	WJDXYYYDPOQBTF	COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2	COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2	1172436-60-0	1172436-60-0;2-[1-tert-butyl-7-oxo-4-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-(2-methoxyphenyl)acetamide;F2459-2236;AKOS024650041;2-(1-(tert-butyl)-4-isopropyl-7-oxo-1H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)-N-(2-methoxyphenyl)acetamide;2-(1-tert-butyl-7-oxo-4-propan-2-ylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-methoxyphenyl)acetamide;Row83124	397.21139	2.6924400000000004	positive	mcescaf	pluskal_nencka_mce_5001_H12_id
WDTKISIYEAVRCV-UHFFFAOYSA-N	WDTKISIYEAVRCV	O=C(CC1Sc2ccccc2NC1=O)NNc1cc(Cl)c(Cl)cc1	O=C(CC1Sc2ccccc2NC1=O)NNc1cc(Cl)c(Cl)cc1	MLS002639366	MLS002639366;N'-(3,4-dichlorophenyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetohydrazide;NSC30965;CHEMBL1879087;HMS3086L21;NSC-30965;N'-(3,4-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetohydrazide;SMR001548811;AI-204/31720059;Row139140	381.010553	3.0703700000000005	missing	mcescaf	pluskal_nencka_mce_5001_H12_id
QTUNLOBBWNMHLZ-UHFFFAOYSA-N	QTUNLOBBWNMHLZ	CN1C(=O)NC(=O)C2C1N=C(NCc1ccco1)N2CCCc1ccccc1	CN1C(=O)NC(=O)C2C1N=C(NCc1ccco1)N2CCCc1ccccc1	377055-77-1	377055-77-1;Row88916;8-{[(furan-2-yl)methyl]amino}-3-methyl-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione	381.18009	1.4404800000000004	missing	mcescaf	pluskal_nencka_mce_5001_H12_id
KCWLLWSUKSVRQY-UHFFFAOYSA-N	KCWLLWSUKSVRQY	O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1	O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1	STL492617	STL492617;AKOS032422406;AO-022/43512588;2-hydroxy-5-(4-morpholinylmethyl)-3-[(4-tetrahydro-2H-pyran-4-yl-1-piperazinyl)methyl]-4H-pyran-4-one;2-hydroxy-5-(morpholin-4-ylmethyl)-3-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}-4H-pyran-4-one;2-hydroxy-5-(morpholinomethyl)-3-((4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl)methyl)-4H-pyran-4-one;Row193919	393.226371	0.8022600000000006	positive	mcescaf	pluskal_nencka_mce_5001_H12_id
XOFQZRHSQYPCGN-UHFFFAOYSA-N	XOFQZRHSQYPCGN	O=C1CSc2c(cc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2)N1	O=C1CSc2c(cc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2)N1	N-CYCLOPROPYL-1-[(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-6-YL)SULFONYL]PIPERIDINE-4-CARBOXAMIDE	N-CYCLOPROPYL-1-[(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-6-YL)SULFONYL]PIPERIDINE-4-CARBOXAMIDE;HMS3476B18;AKOS001957909;CCG-173625	395.097348	0.8134699999999995	both	mcescaf	pluskal_nencka_mce_5001_H12_id
NSLUUIHAOKVHMV-UHFFFAOYSA-N	NSLUUIHAOKVHMV	CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cc(I)ccc1	CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cc(I)ccc1	N-{4-[1-(3-iodobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl}acetamide	N-{4-[1-(3-iodobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl}acetamide;NSLUUIHAOKVHMV-UHFFFAOYSA-N;STL573344;AKOS037626863;N-[4-[1-[(3-iodophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]acetamide;AN-465/40740881;N-[4-[1-(3-Iodo-benzyl)-1H-benzoimidazol-2-yl]-furazan-3-yl]acetamide;N-(4-[1-(3-Iodobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl)acetamide #;Row177073	459.019223	2.4538400000000005	positive	mcescaf	pluskal_nencka_mce_5001_H13_id
KMKZMQCVFBFGGX-UHFFFAOYSA-N	KMKZMQCVFBFGGX	COc1nc(N2CCN(c3cccc(C)c3)CC2)nc(OC)c1	COc1nc(N2CCN(c3cccc(C)c3)CC2)nc(OC)c1	4,6-dimethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine	4,6-dimethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine;2640966-05-6;AKOS040724899;F6755-0389;Row97431	314.174276	0.3880700000000008	positive	mcescaf	pluskal_nencka_mce_5001_H13_id
RWUMQCFIEYTEHZ-UHFFFAOYSA-N	RWUMQCFIEYTEHZ	Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1	Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1	510737-71-0	510737-71-0;N-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)sulfonyl]-2,6-dimethylphenyl}-N,4-dimethylbenzenesulfonamide;N-[3-(3,5-dimethylpyrazol-1-yl)sulfonyl-2,6-dimethylphenyl]-N,4-dimethylbenzenesulfonamide;N-(3-((3,5-dimethyl-1H-pyrazol-1-yl)sulfonyl)-2,6-dimethylphenyl)-N,4-dimethylbenzenesulfonamide;N-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)sulfonyl]-2,6-dimethylphenyl}-N,4-dimethylbenzene-1-sulfonamide;HMS1683B17;AKOS000581262;CCG-114224;EU-0081188;AP-845/42027995;BRD-K47905635-001-01-1;F1407-0223;Row221075	447.128648	2.617120000000001	positive	mcescaf	pluskal_nencka_mce_5001_H13_id
KWBAXCRGCVDNJM-UHFFFAOYSA-N	KWBAXCRGCVDNJM	OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21	OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21	3-[6-chloro-8-(4-morpholinyl)-3H-purin-3-yl]-1,2-propanediol	3-[6-chloro-8-(4-morpholinyl)-3H-purin-3-yl]-1,2-propanediol;942357-79-1;3-(6-Chloro-8-morpholino-3H-purin-3-yl)propane-1,2-diol;AR-471/43278424;3-(6-chloro-8-morpholin-4-ylpurin-3-yl)propane-1,2-diol;3-[6-chloro-8-(morpholin-4-yl)-3H-purin-3-yl]propane-1,2-diol;Row233085	313.094167	-1.1395299999999997	both	mcescaf	pluskal_nencka_mce_5001_H13_id
DQCZCIOEXSBBNB-UHFFFAOYSA-N	DQCZCIOEXSBBNB	CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O	CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O	5-Methyl-3-propyl-5-(2-p-tolylamino-thiazol-4-yl)-dihydro-furan-2-one	5-Methyl-3-propyl-5-(2-p-tolylamino-thiazol-4-yl)-dihydro-furan-2-one;5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one;301353-11-7;5-methyl-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-3-propyldihydrofuran-2(3H)-one;Oprea1_013164;Oprea1_366535;STK065018;AKOS001641535;AKOS021998889;5-methyl-3-propyl-5-(2-(p-tolylamino)thiazol-4-yl)dihydrofuran-2(3H)-one;5-METHYL-5-{2-[(4-METHYLPHENYL)AMINO]-1,3-THIAZOL-4-YL}-3-PROPYLOXOLAN-2-ONE;Row130721	330.140199	3.9028800000000015	positive	mcescaf	pluskal_nencka_mce_5001_H13_id
QOYCUAPYBHKFOR-UHFFFAOYSA-N	QOYCUAPYBHKFOR	Cc1cc(C)c(NC(=O)CCC(=O)NNC(=O)c2ccco2)cc1	Cc1cc(C)c(NC(=O)CCC(=O)NNC(=O)c2ccco2)cc1	N-(2,4-dimethylphenyl)-4-[2-(2-furoyl)hydrazino]-4-oxobutanamide	N-(2,4-dimethylphenyl)-4-[2-(2-furoyl)hydrazino]-4-oxobutanamide;SMR000177544;MLS000562647;CHEMBL1894794;HMS2443J19;STK003407;AKOS000488192;N-(2,4-dimethylphenyl)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanamide;N-(2,4-Dimethyl-phenyl)-4-[N'-(furan-2-carbonyl)-hydrazino]-4-oxo-butyramide;AN-329/14660027;SR-01000465875;SR-01000465875-1;N-(2,4-dimethylphenyl)-4-[2-(furan-2-ylcarbonyl)hydrazinyl]-4-oxobutanamide;Row167403	329.137556	1.5315999999999994	negative	mcescaf	pluskal_nencka_mce_5001_H13_id
FMDMEJDRVFOGMY-UHFFFAOYSA-N	FMDMEJDRVFOGMY	O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1	O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1	STL476685	STL476685;AKOS027472895;AO-022/43513482;1-({[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)-4-piperidinecarboxylic acid;1-({[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid;1-(2-((3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetyl)piperidine-4-carboxylic acid;Row194386	389.076945	1.1814699999999998	both	mcescaf	pluskal_nencka_mce_5001_H13_id
PROJTOHGMZDQLH-UHFFFAOYSA-N	PROJTOHGMZDQLH	Cc1cc2c(cc1)nc(NS(=O)(=O)c1ccc(Cl)cc1)c(Nc1c(C)[nH]nc1C)n2	Cc1cc2c(cc1)nc(NS(=O)(=O)c1ccc(Cl)cc1)c(Nc1c(C)[nH]nc1C)n2	4-chloro-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-6-methylquinoxalin-2-yl]benzenesulfonamide	4-chloro-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-6-methylquinoxalin-2-yl]benzenesulfonamide;4-chloro-n-{3-[(3,5-dimethyl-1h-pyrazol-4-yl)amino]-6-methylquinoxalin-2-yl}benzenesulfonamide;SCHEMBL1788683;AKOS000447142;CCG-110778;AN-465/40740952;SR-01000482397;SR-01000482397-1;4-chloro-N-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-6-methyl-2-quinoxalinyl}benzenesulfonamide;Row177075	442.097873	2.6335700000000006	both	mcescaf	pluskal_nencka_mce_5001_H13_id
MSXPGGQDLHVJGC-UHFFFAOYSA-N	MSXPGGQDLHVJGC	CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12	CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12	2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]-N-(1,3-thiazol-2-yl)acetamide	2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]-N-(1,3-thiazol-2-yl)acetamide;2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(1,3-thiazol-2-yl)acetamide;903204-64-8;STK604903;AKOS005541171;2-((4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy)-N-(thiazol-2-yl)acetamide;Row193588	392.059756	3.8367400000000025	both	mcescaf	pluskal_nencka_mce_5001_H14_id
QLTRCKARDKMNRT-UHFFFAOYSA-N	QLTRCKARDKMNRT	Cc1c(C)nc2cc(NC(=O)CC3CC4CCC3C4)ccc2n1	Cc1c(C)nc2cc(NC(=O)CC3CC4CCC3C4)ccc2n1	2-bicyclo[2.2.1]hept-2-yl-N-(2,3-dimethylquinoxalin-6-yl)acetamide	2-bicyclo[2.2.1]hept-2-yl-N-(2,3-dimethylquinoxalin-6-yl)acetamide;QLTRCKARDKMNRT-UHFFFAOYSA-N;STK665411;AKOS003404934;AKOS022020715;AO-080/43441626;2-(2-bicyclo[2.2.1]heptanyl)-N-(2,3-dimethylquinoxalin-6-yl)acetamide;2-(bicyclo[2.2.1]hept-2-yl)-N-(2,3-dimethylquinoxalin-6-yl)acetamide;2-bicyclo[2.2.1]hept-2-yl-N-(2,3-dimethyl-6-quinoxalinyl)acetamide;Bicyclo[2.2.1]heptane-2-acetamide, N-(2,3-dimethyl-6-quinoxalinyl)-;Row196452	309.184112	3.092990000000001	both	mcescaf	pluskal_nencka_mce_5001_H14_id
COFUHVHGVZLELP-UHFFFAOYSA-N	COFUHVHGVZLELP	O=C(COc1ccc(Cl)cc1)N1CCOC12CCCCC2	O=C(COc1ccc(Cl)cc1)N1CCOC12CCCCC2	STL212509	STL212509;AKOS015858640;2-(4-chlorophenoxy)-1-(1-oxa-4-azaspiro[4.5]dec-4-yl)ethanone;Row235192	309.113171	2.775590000000001	missing	mcescaf	pluskal_nencka_mce_5001_H14_id
RYONVRREDPQVDE-UHFFFAOYSA-N	RYONVRREDPQVDE	COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1	COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1	methyl 4-{[({5-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)carbothioyl]amino}benzoate	methyl 4-{[({5-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)carbothioyl]amino}benzoate;STK968630;AKOS003985786;methyl 4-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]carbamothioylamino]benzoate;AK-968/41025131;METHYL 4-({[({5-[(4-CHLORO-1H-PYRAZOL-1-YL)METHYL]-2-FURYL}CARBONYL)AMINO]CARBOTHIOYL}AMINO)BENZOATE;methyl 4-{[({5-[(4-chloro-1H-pyrazol-1-yl)methyl]furan-2-yl}carbonyl)carbamothioyl]amino}benzoate;Row160829	418.050254	2.5464600000000006	negative	mcescaf	pluskal_nencka_mce_5001_H14_id
MXEFVMIGVVFDES-UHFFFAOYSA-N	MXEFVMIGVVFDES	O=C(Cn1cnc2c(cc(I)cc2)c1=O)c1cccs1	O=C(Cn1cnc2c(cc(I)cc2)c1=O)c1cccs1	6-iodo-3-[2-oxo-2-(2-thienyl)ethyl]-4(3H)-quinazolinone	6-iodo-3-[2-oxo-2-(2-thienyl)ethyl]-4(3H)-quinazolinone;6-iodo-3-(2-oxo-2-thiophen-2-ylethyl)quinazolin-4-one;AQ-407/41702155;Row231480	395.942947	3.362260000000002	missing	mcescaf	pluskal_nencka_mce_5001_H14_id
RJFPMSMMQYTXHM-UHFFFAOYSA-N	RJFPMSMMQYTXHM	COc1c(N2CCCCS2(=O)=O)cc(NC(=O)COc2c[nH]c(C)cc2=O)cc1	COc1c(N2CCCCS2(=O)=O)cc(NC(=O)COc2c[nH]c(C)cc2=O)cc1	CHEMBL5024649	CHEMBL5024649;STL567501;AKOS032427855;AKOS037624314;AO-022/43514406;N-[3-(1,1-dioxido-1,2-thiazinan-2-yl)-4-methoxyphenyl]-2-[(4-hydroxy-6-methylpyridin-3-yl)oxy]acetamide;N-[3-(1,1-dioxido-1,2-thiazinan-2-yl)-4-methoxyphenyl]-2-[(6-methyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acetamide;Row194869	421.130756	0.7985600000000002	missing	mcescaf	pluskal_nencka_mce_5001_H14_id
KEZCRCISUVKQPR-UHFFFAOYSA-N	KEZCRCISUVKQPR	CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCC2=CCCCC2)cc1	CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCC2=CCCCC2)cc1	MFCD10044007	MFCD10044007;AKOS016381064;N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine;N-[2-(1-cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)sulfonyl]tetrahydro-3-thiophenamine 1,1-dioxide;Row235099	411.1538	2.50568	both	mcescaf	pluskal_nencka_mce_5001_H14_id
DNTWQBFGTPSLAS-UHFFFAOYSA-N	DNTWQBFGTPSLAS	CCN(c1c(C(=O)N2CCSCC2)scc1)S(=O)(=O)c1ccccc1	CCN(c1c(C(=O)N2CCSCC2)scc1)S(=O)(=O)c1ccccc1	1251671-58-5	1251671-58-5;N-ethyl-N-(2-(thiomorpholine-4-carbonyl)thiophen-3-yl)benzenesulfonamide;N-ethyl-N-[2-(thiomorpholine-4-carbonyl)thiophen-3-yl]benzenesulfonamide;CHEMBL3439415;AKOS024483761;VU0621671-1;F3406-2125;Row87818	396.063605	2.608970000000001	positive	mcescaf	pluskal_nencka_mce_5001_H14_id
OXTIOWKVABGEIG-UHFFFAOYSA-N	OXTIOWKVABGEIG	CCOC(=O)N1CCN(c2c(F)c3c(c(F)n2)N(CC2CCCO2)CCS3(=O)=O)CC1	CCOC(=O)N1CCN(c2c(F)c3c(c(F)n2)N(CC2CCCO2)CCS3(=O)=O)CC1	ETHYL 4-[5,8-DIFLUORO-1,1-DIOXIDO-4-(TETRAHYDRO-2-FURANYLMETHYL)-3,4-DIHYDRO-2H-PYRIDO[4,3-B][1,4]THIAZIN-7-YL]-1-PIPERAZINECARBOXYLATE	ETHYL 4-[5,8-DIFLUORO-1,1-DIOXIDO-4-(TETRAHYDRO-2-FURANYLMETHYL)-3,4-DIHYDRO-2H-PYRIDO[4,3-B][1,4]THIAZIN-7-YL]-1-PIPERAZINECARBOXYLATE;AKOS001772543;AKOS021626450;ethyl 4-[5,8-difluoro-1,1-dioxo-4-(tetrahydro-2-furanylmethyl)-1,2,3,4-tetrahydro-1lambda~6~-pyrido[4,3-b][1,4]thiazin-7-yl]tetrahydro-1(2H)-pyrazinecarboxylate	460.159197	0.5417700000000012	both	mcescaf	pluskal_nencka_mce_5001_H15_id
WJLWXMKYDBWQGB-UHFFFAOYSA-N	WJLWXMKYDBWQGB	O=C(Cc1cccs1)N1CCC(n2cnc3c(cccn3)c2=O)CC1	O=C(Cc1cccs1)N1CCC(n2cnc3c(cccn3)c2=O)CC1	2034297-48-6	2034297-48-6;3-(1-(2-(thiophen-2-yl)acetyl)piperidin-4-yl)pyrido[2,3-d]pyrimidin-4(3H)-one;3-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one;AKOS026697966;F6559-0645;3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one;Row72794	354.115047	2.675960000000001	positive	mcescaf	pluskal_nencka_mce_5001_H15_id
CQXIRTZEJOJVDH-UHFFFAOYSA-N	CQXIRTZEJOJVDH	CCN(CC)S(=O)(=O)c1cc2c(cc1)c1c(cc(S(=O)(=O)N(CC)CC)cc1)c(=O)o2	CCN(CC)S(=O)(=O)c1cc2c(cc1)c1c(cc(S(=O)(=O)N(CC)CC)cc1)c(=O)o2	724437-55-2	724437-55-2;N3,N3,N8,N8-tetraethyl-6-oxo-6H-benzo[c]chromene-3,8-disulfonamide;3-N,3-N,8-N,8-N-tetraethyl-6-oxobenzo[c]chromene-3,8-disulfonamide;HMS1653P05;AKOS024608701;AP-845/42316496;F1481-0038;N~3~,N~3~,N~8~,N~8~-tetraethyl-6-oxo-6H-benzo[c]chromene-3,8-disulfonamide;Row221157	466.123229	2.8342300000000016	negative	mcescaf	pluskal_nencka_mce_5001_H15_id
QNWXJKQHLAOMLJ-UHFFFAOYSA-N	QNWXJKQHLAOMLJ	COc1cc(N2C(SCC(=O)N(C)C)=NC3CS(=O)(=O)CC32)c(OC)cc1	COc1cc(N2C(SCC(=O)N(C)C)=NC3CS(=O)(=O)CC32)c(OC)cc1	2-{[1-(2,5-dimethoxyphenyl)-5,5-dioxido-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-yl]sulfanyl}-N,N-dimethylacetamide	2-{[1-(2,5-dimethoxyphenyl)-5,5-dioxido-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-yl]sulfanyl}-N,N-dimethylacetamide;903201-34-3;STK614928;AKOS002325442;AKOS016334233;AO-022/43453205;2-[[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide;Row192841	413.107913	-0.4386299999999974	positive	mcescaf	pluskal_nencka_mce_5001_H15_id
YQKZHQOZLKCFNK-UHFFFAOYSA-N	YQKZHQOZLKCFNK	CCNC(=O)N1CCCC(c2cc(C(=O)N3CCC(C(=O)OCC)CC3)ccc2)C1	CCNC(=O)N1CCCC(c2cc(C(=O)N3CCC(C(=O)OCC)CC3)ccc2)C1	ETHYL 1-{3-[1-(ETHYLCARBAMOYL)PIPERIDIN-3-YL]BENZOYL}PIPERIDINE-4-CARBOXYLATE	ETHYL 1-{3-[1-(ETHYLCARBAMOYL)PIPERIDIN-3-YL]BENZOYL}PIPERIDINE-4-CARBOXYLATE;HMS3502M05;AKOS004982247	415.247107	2.9013800000000005	both	mcescaf	pluskal_nencka_mce_5001_H15_id
OITLBMGNMSSCEX-UHFFFAOYSA-N	OITLBMGNMSSCEX	CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2	CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2	ethyl 2-cyano-4-(dimethylamino)-2-(5-methyl-1-benzothien-3-yl)butanoate	ethyl 2-cyano-4-(dimethylamino)-2-(5-methyl-1-benzothien-3-yl)butanoate;AA-516/12432262;ethyl 2-cyano-4-(dimethylamino)-2-(5-methyl-1-benzothiophen-3-yl)butanoate;Row104540	330.140199	2.9480600000000017	positive	mcescaf	pluskal_nencka_mce_5001_H15_id
OBPRPEGQCBYTDY-UHFFFAOYSA-N	OBPRPEGQCBYTDY	CCC1CN(S(=O)(=O)c2cc(-c3cc(C)no3)cs2)c2c(ccc(Cl)c2)O1	CCC1CN(S(=O)(=O)c2cc(-c3cc(C)no3)cs2)c2c(ccc(Cl)c2)O1	6-CHLORO-2-ETHYL-4-{[4-(3-METHYL-1,2-OXAZOL-5-YL)THIOPHEN-2-YL]SULFONYL}-3,4-DIHYDRO-2H-1,4-BENZOXAZINE	6-CHLORO-2-ETHYL-4-{[4-(3-METHYL-1,2-OXAZOL-5-YL)THIOPHEN-2-YL]SULFONYL}-3,4-DIHYDRO-2H-1,4-BENZOXAZINE;HMS3553A17;AKOS005044528	424.031827	3.3454600000000028	negative	mcescaf	pluskal_nencka_mce_5001_H15_id
GXQUIIOVIXPQCG-UHFFFAOYSA-N	GXQUIIOVIXPQCG	CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1	CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1	ETHYL 3-[2-METHYL-5-(3-METHYL-1H-PYRAZOL-5-YL)BENZENESULFONAMIDO]BENZOATE	ETHYL 3-[2-METHYL-5-(3-METHYL-1H-PYRAZOL-5-YL)BENZENESULFONAMIDO]BENZOATE;SCHEMBL794013;HMS1643C01;HMS3506I03;AKOS002010112;ethyl 3-{[2-methyl-5-(5-methyl-2H-pyrazol-3-yl)benzene]sulfonamido}benzoate;1093974-21-0	399.125277	2.638270000000001	both	mcescaf	pluskal_nencka_mce_5001_H15_id
KOBDIKZNYQPOJS-UHFFFAOYSA-N	KOBDIKZNYQPOJS	Cn1c(Oc2cc(Cl)c(Cl)cc2)cc(=O)n(C)c1=O	Cn1c(Oc2cc(Cl)c(Cl)cc2)cc(=O)n(C)c1=O	6-(3,4-dichlorophenoxy)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione	6-(3,4-dichlorophenoxy)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione;Oprea1_729136;CHEMBL4969031;AI-204/31698044;6-(3,4-dichlorophenoxy)-1,3-dimethylpyrimidine-2,4-dione;Row138875	300.006848	3.058060000000001	positive	mcescaf	pluskal_nencka_mce_5001_H16_id
HFHHFFDSRPVSCZ-UHFFFAOYSA-N	HFHHFFDSRPVSCZ	CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1	CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1	AKOS039945578	AKOS039945578;Row66665	397.247775	3.4765700000000024	both	mcescaf	pluskal_nencka_mce_5001_H16_id
RBTBFTRPCNLSDE-UHFFFAOYSA-N	RBTBFTRPCNLSDE	CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2	CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2	Methylene Blue cation	"Methylene Blue cation;3,7-bis(dimethylamino)phenothiazin-5-ium;Methylthioninium;7060-82-4;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;N-[7-(dimethylamino)-3H-phenothiazin-3-ylidene]-N-methylmethanaminium;ZMZ79891ZH;CHEBI:43830;azul de metileno;Phenothiazin-5-ium, 3,7-bis(dimethylamino)-;Methylthionine chloride;CHEMBL405110;NSC3089;NSC215213;NSC617593;NCGC00167496-01;NCGC00167496-03;UNII-ZMZ79891ZH;methylene-blue;Methylthionine HCl;3H-Phenothiazine, 7-(dimethylamino)-3-(methylimino)-, 3-methochloride;AI3-52463;cid_6099;SCHEMBL109755;CHEMBL191083;DTXSID3047009;METHYLTHIONINIUM [WHO-DD];DNDI1417128;BDBM50241461;BDBM50434369;STK391059;STL483851;AKOS001482930;METHYLENE BLUE CHLORIDE HYDRATE;DB08167;NCGC00159445-02;NCGC00167496-02;SBI-0206846.P001;3,7-bis(dimethylamino)-phenothiazin-5-ium;AB00443236_03;3-(Dimethyliminio)-7-(dimethylamino)-3H-phenothiazine;BRD-K16406336-311-01-2;Q27097395;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethyl-ammonium;1001913-24-1;61-73-4;Methylene blue (≥70.0%);methylene blue;Basic blue 9;Methylthioninium chloride;Solvent blue 8;Swiss Blue;Chromosmon;Methylene Blue anhydrous;Methylene Blue N;Methylene Blue BB;Methylenium ceruleum;C.I. Basic Blue 9;Urolene blue;3,7-Bis(dimethylamino)phenothiazin-5-ium chloride;Bleu de methylene;Methylene Blue A;Methylene Blue B;Methylene Blue D;Methylene Blue G;External Blue 1;Tetramethylthionine chloride;Methylene Blue chloride;Tetramethylene Blue;Calcozine Blue ZF;Methylene Blue BD;Methylene Blue BP;Methylene Blue BX;Methylene Blue BZ;Methylene Blue FZ;Methylene Blue GZ;Methylene Blue NZ;Methylene Blue SG;Methylene Blue SP;Methylene Blue ZF;Methylene Blue ZX;Methylenblau;Methylene Blue 2B;Methylene Blue BBA;Methylene Blue BPC;Methylene Blue HGG;Methylene Blue IAD;Methylene Blue JFA;Rember;Sandocryl Blue BRL;M-B Tabs;Methylene Blue 2BF;Methylene Blue 2BN;Methylene Blue 2BP;Modr methylenova;Mitsui Methylene Blue;Methylthionium chloride;Leather Pure Blue HB;Ceruleum methylenum;Schultz No. 1038;Aizen Methylene Blue BH;Aizen Methylene Blue FZ;Methylene Blue Zinc Free;Methylenum coeruleum;CI Basic Blue 9;D And C Blue Number 1;Yamamoto Methylene Blue B;Yamamoto Methylene Blue ZF;Methylene Blue (Medicinal);C.I. 52015;Caswell No. 567;Ext D and C Blue No. 1;Methylthionini chloridum;Cloruro de metiltioninio;Methylene Blue I (Medicinal);Methylthioninii chloridum;Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride;Lowacryl blue 9;Modr zasadita 9;Methylene Blue NF (Medicinal);D and C Blue No. 1;Hidaco Methylene Blue Salt Free;Methylene Blue BB (Zinc Free);Methylene Blue USP (Medicinal);Metiltioninio cloruro;Modr rozpoustedlova 8;CCRIS 833;Provayblue;3,7-Bis(dimethylamino)phenazathionium chloride;HSDB 1405;Methylene Blue Chloride (Biological stain);Chlorure de methylthioninium;X 138;EINECS 200-515-2;Methylene Blue USP XII (Medicinal);UNII-8NAP7826UB;EPA Pesticide Chemical Code 039505;NSC 215213;8NAP7826UB;CHEBI:6872;105504-42-5;CI 52015;CI-52015;DTXSID0023296;MFCD00012111;12262-49-6;NSC-215213;NSC-617593;Trx0014;Chlorure de methylthioninium [INN-French];DTXCID803296;Methylthioninium chloride [INN];""[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride"";TRX-0014;METHYLTHIONINIUM CHLORIDE PROVEBLUE;N-[7-(dimethylamino)-3H-phenothiazin-3-ylidene]-N-methylmethanaminium chloride;NSC-759135;Zinc free Methylene Blue;Methylenblau [German];3H-Phenothiazine, 3-methochloride;METHYLENE BLUE (II);Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride (1:1);METHYLENE BLUE (IARC);Blue, Methylene;Modr Methylenova [Czech];Modr Zasadita 9 [Czech];Blue, Swiss;C.I. Basic Blue 9 trihydrate;CAS-61-73-4;N-(7-(dimethylamino)-3H-phenothiazin-3-ylidene)-N-methylmethanaminium chloride;METHYLTHIONINIUM CHLORIDE (MART.);METHYLTHIONINIUM CHLORIDE [MART.];152071-32-4;Blue N, Methylene;Metiltioninio cloruro [DCIT];Chlorure de methylthioninium (INN-French);Blue 9, Basic;methylthioninium chloride trihydrate;Modr Rozpoustedlova 8 [Czech];C.I. 52 015;METHYLENE BLUE (USP MONOGRAPH);METHYLTHIONINIUM CHLORIDE (EP IMPURITY);METHYLTHIONINIUM CHLORIDE [EP IMPURITY];C.I. Solvent Blue 8;Phenothiazin-5-ium,7-bis(dimethylamino)-, chloride;Methylthioninii chloridum [INN-Latin];Cloruro de metiltioninio [INN-Spanish];TETRAMETHYLTHIONINE CHLORIDE TRIHYDRATE;WLN: T C666 BS EY INJ EUK1&1 MN1&1 &G &421;Desmoidpillen;Collubleu;Vitableu;Azul Metile;Blu di Metilene;Methylene blue usp;Methylene Azure II;Prestwick_326;CI NO 52015;Methylenum Caeruleum;methylthioninium chloratum;SCHEMBL1351;METHYLENE BLUE [MI];Colour Index No. 52015;MLS000719838;METHYLENE BLUE [HSDB];BASIC BLUE 9 [INCI];Methylthioninii chloridum (Latin);V03AB17;V04CG05;CXKWCBBOMKCUKX-UHFFFAOYSA-M;HMS2598O03;Pharmakon1600-01505444;NSC-3089;Tox21_112497;Tox21_302087;NSC759135;s4535;STK018918;AKOS000486124;AKOS015916406;Tox21_112497_1;CCG-267696;DB09241;4-(1-HYDROXY-ETHYL)-BENZOICACID;NCGC00255351-01;USEPA/OPP Pesticide Code: 039505.;97130-83-1;AC-15225;AS-35256;""Basic Blue 9;Tetramethylthionine chloride"";HY-14536;METHYLTHIONINII CHLORIDUM ANHYDROUS;METHYLTHIONINIUM CHLORIDE [WHO-DD];METHYLTHIONINIUM CHLORIDE ANHYDROUS;SMR000304367;SY076497;METHYLTHIONINII CHLORIDUM TRIHYDRATE;Methylene Blue (C.I. 52015) BioChemica;METHYLTHIONINIUM CHLORIDE [EMA EPAR];A0574;FT-0622580;M0501;M2392;C00220;M-3598;EN300-6504462;3,7-Bis(dimethylamino)-5-phenothiazinium Chloride;Q422134;METHYLTHIONINIUM CHLORIDE ANHYDROUS [WHO-IP];3,7-bis(dimethylamino)-phenothiazin-5-ium chloride salt;Z1954806063;METHYLTHIONINII CHLORIDUM ANHYDROUS [WHO-IP LATIN];3,7-bis(dimethylamino)-5lambda4-phenothiazin-5-ylium chloride;n-(7-(dimethylamino)-3h-phenothiazin-3-ylidene)-n-methylmethanaminiumchloride;1341-90-8;6476-03-5"	284.121595	2.20974	positive	mcescaf	pluskal_nencka_mce_5001_H16_id
ORCRJPVAXLUJGO-UHFFFAOYSA-N	ORCRJPVAXLUJGO	O=C(CCc1cc(Cl)ccc1)NCC1COc2ccccc21	O=C(CCc1cc(Cl)ccc1)NCC1COc2ccccc21	2097918-15-3	2097918-15-3;3-(3-chlorophenyl)-N-((2,3-dihydrobenzofuran-3-yl)methyl)propanamide;3-(3-chlorophenyl)-N-[(2,3-dihydro-1-benzofuran-3-yl)methyl]propanamide;AKOS039891155;F6562-8167;3-(3-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide;Row75726	315.102606	2.993170000000002	both	mcescaf	pluskal_nencka_mce_5001_H16_id
VLPYQPNJFKVNSN-UHFFFAOYSA-N	VLPYQPNJFKVNSN	CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1	CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1	1228960-86-8	1228960-86-8;4,4'-((2-Methyl-2-((pyridin-4-yloxy)methyl)propane-1,3-diyl)bis(oxy))dipyridine;4-[2-methyl-3-pyridin-4-yloxy-2-(pyridin-4-yloxymethyl)propoxy]pyridine;MFCD30478730;BS-41613;CS-0061062;W17282	351.158292	2.02747	positive	mcescaf	pluskal_nencka_mce_5001_H16_id
IWATYIKAPYYKNI-UHFFFAOYSA-N	IWATYIKAPYYKNI	CCN1CCN(CCCNC(=O)c2c(C)[nH]c(-c3cc(C)c(C)cc3)c2)CC1	CCN1CCN(CCCNC(=O)c2c(C)[nH]c(-c3cc(C)c(C)cc3)c2)CC1	5-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methyl-1H-pyrrole-3-carboxamide	5-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methyl-1H-pyrrole-3-carboxamide;AKOS002135977	382.273262	2.7655000000000003	negative	mcescaf	pluskal_nencka_mce_5001_H16_id
QNLSHJVWZNHSED-CQSZACIVSA-N	QNLSHJVWZNHSED	CCC1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)O)cc3)nc2N1C(C)C	CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)O)cc3)nc2N1C(C)C	1333493-13-2	1333493-13-2;(R)-4-(7-Ethyl-8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydro-pteridin-2-ylamino)-3-methoxy-benzoic acid;(R)-4-((7-ethyl-8-isopropyl-5-Methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)aMino)-3-Methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;(R)-4-(7-Ethyl-8-isopropyl-5-Methyl-6-oxo-5,6,7,8-tetrahydro-pteridin-2-ylaMino)-3-Methoxy-benzoic a;SCHEMBL12323787;C20H25N5O4;AS-82446;CS-0028467;(R)-4-((7-ethyl-8-isopropyl-5-Methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)aMino)-3-Methoxybenzoicacid;4-{[(7R)-7-ethyl-5-methyl-6-oxo-8-(propan-2-yl)-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzoic acid	399.190654	0.8572400000000009	missing	mcescaf	pluskal_nencka_mce_5001_H16_id
MQHGBGCKIFPBKQ-UHFFFAOYSA-N	MQHGBGCKIFPBKQ	Cc1cc2c(ncnc2SCC(=O)Nc2ccc(F)cc2)s1	Cc1cc2c(ncnc2SCC(=O)Nc2ccc(F)cc2)s1	878696-50-5	878696-50-5;N-(4-fluorophenyl)-2-((6-methylthieno[2,3-d]pyrimidin-4-yl)thio)acetamide;N-(4-fluorophenyl)-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetamide;AKOS000743788;N-(4-fluorophenyl)-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;UPCMLD0ENAT5792010:001;SR-01000918547;SR-01000918547-1;F3277-1009;Z235511364;Row79857	333.040582	2.897870000000001	both	mcescaf	pluskal_nencka_mce_5001_H16_id
PVDBYWSDYKTIBJ-UHFFFAOYSA-N	PVDBYWSDYKTIBJ	C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1	C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1	5-(4-(4-(Prop-2-yn-1-yloxy)benzoyl)phenoxy)pentanoic acid	5-(4-(4-(Prop-2-yn-1-yloxy)benzoyl)phenoxy)pentanoic acid;2140866-79-9;C21H20O5;MFCD30749153;AKOS037649070;BS-16489;CS-0144534;D80539;5-[4-(4-prop-2-ynoxybenzoyl)phenoxy]pentanoic acid;A1-21447;5-(4-(4-(Prop-2-yn-1-yloxy)benzoyl)phenoxy)pentanoicacid;5-(4-(4-(Prop-2-yn-1-yloxy)benzoyl)phenoxy)pentanoic acid, >=95%	352.131074	2.5290600000000003	both	mcescaf	pluskal_nencka_mce_5001_H17_id
SMHXPVRUYVVFHI-UHFFFAOYSA-N	SMHXPVRUYVVFHI	COC(=O)C1CCN(C(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)CC1	COC(=O)C1CCN(C(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)CC1	methyl 1-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylate	methyl 1-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylate;STK873342;AKOS005635583;VU0628188-1;SR-01000919768;SR-01000919768-1;F5004-0127;Z818806878;methyl 1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylate;methyl 1-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]piperidine-4-carboxylate;946257-80-3;Row81067	365.104542	1.6405499999999995	positive	mcescaf	pluskal_nencka_mce_5001_H17_id
QHZHZTNXQSWJME-UHFFFAOYSA-N	QHZHZTNXQSWJME	COc1c(OC)cc(-c2c(NC(=O)CN3CCC(C)CC3)oc3ccccc3c2=O)cc1	COc1c(OC)cc(-c2c(NC(=O)CN3CCC(C)CC3)oc3ccccc3c2=O)cc1	883962-98-9	883962-98-9;N-[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-2-yl]-2-(4-methylpiperidin-1-yl)acetamide;N-(3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-2-yl)-2-(4-methylpiperidin-1-yl)acetamide;STK714891;AKOS005532728;VU0605035-1;F3225-6215;N-[3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-2-(4-methylpiperidin-1-yl)acetamide;Row92046	436.199822	2.933620000000001	both	mcescaf	pluskal_nencka_mce_5001_H17_id
AKFHEKOTLGYARS-UHFFFAOYSA-N	AKFHEKOTLGYARS	Cc1nc(N2CCC(Cn3cnccc3=O)CC2)c2cnn(C)c2n1	Cc1nc(N2CCC(Cn3cnccc3=O)CC2)c2cnn(C)c2n1	3-[(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-3,4-dihydropyrimidin-4-one	3-[(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-3,4-dihydropyrimidin-4-one;2175978-77-3;AKOS032932703;F6606-5100;3-[[1-(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one;Row58429	339.180758	1.1811699999999998	positive	mcescaf	pluskal_nencka_mce_5001_H17_id
MWCNWTQDNVLIGG-UHFFFAOYSA-N	MWCNWTQDNVLIGG	Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1	Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1	946343-09-5	946343-09-5;N-(5-(1,1-dioxidoisothiazolidin-2-yl)-2-methylphenyl)-4-fluoro-2-methylbenzenesulfonamide;N-[5-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)-2-methylphenyl]-4-fluoro-2-methylbenzene-1-sulfonamide;AKOS002020163;CCG-188065;N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-4-fluoro-2-methylbenzenesulfonamide;NCGC00293366-01;AB01293167-01;F2036-0083;N-[5-(1,1-DIOXIDO-2-ISOTHIAZOLIDINYL)-2-METHYLPHENYL]-4-FLUORO-2-METHYLBENZENESULFONAMIDE;Row92915	398.077027	1.80459	negative	mcescaf	pluskal_nencka_mce_5001_H17_id
NWNXQEIIPMDDJI-UHFFFAOYSA-N	NWNXQEIIPMDDJI	CC(C)CCNC(=O)c1c2CCN(C(=O)C3CC3)c2ccc1	CC(C)CCNC(=O)c1c2CCN(C(=O)C3CC3)c2ccc1	1-CYCLOPROPANECARBONYL-N-(3-METHYLBUTYL)-2,3-DIHYDRO-1H-INDOLE-4-CARBOXAMIDE	1-CYCLOPROPANECARBONYL-N-(3-METHYLBUTYL)-2,3-DIHYDRO-1H-INDOLE-4-CARBOXAMIDE;AKOS021746112	300.183778	2.2715700000000005	positive	mcescaf	pluskal_nencka_mce_5001_H17_id
UTNDOZKULQPPET-UHFFFAOYSA-N	UTNDOZKULQPPET	CCOC(=O)c1c(NC(=S)N2CCOCC2)sc2c1C(C)CCC2	CCOC(=O)c1c(NC(=S)N2CCOCC2)sc2c1C(C)CCC2	ethyl 4-methyl-2-[(4-morpholinylcarbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate	ethyl 4-methyl-2-[(4-morpholinylcarbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;AO-476/43415601;ethyl 4-methyl-2-(morpholine-4-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Row204891	368.122835	2.848860000000001	both	mcescaf	pluskal_nencka_mce_5001_H17_id
FYDQAOTYCKQQIK-UHFFFAOYSA-N	FYDQAOTYCKQQIK	CC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)NCC2CCCCC2)CC1	CC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)NCC2CCCCC2)CC1	N-(CYCLOHEXYLMETHYL)-2-[1-(4-METHYLPIPERIDINE-1-CARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL]ACETAMIDE	N-(CYCLOHEXYLMETHYL)-2-[1-(4-METHYLPIPERIDINE-1-CARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL]ACETAMIDE;AKOS005059270	411.288577	3.4313800000000017	positive	mcescaf	pluskal_nencka_mce_5001_H17_id
AAYBONXFXJNZJR-UHFFFAOYSA-N	AAYBONXFXJNZJR	CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1	CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1	304888-41-3	304888-41-3;N'-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide;N'-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl}-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide;STL332140;AKOS000519843;AKOS016311932;AG-690/11820092;N'-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl}-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide;Row125633	440.231122	2.32466	both	mcescaf	pluskal_nencka_mce_5001_H18_id
FDPAFHZWODXJFM-UHFFFAOYSA-N	FDPAFHZWODXJFM	COc1cc(-c2csc3nc(COc4ccccc4)nn23)c(O)cc1	COc1cc(-c2csc3nc(COc4ccccc4)nn23)c(O)cc1	2-[2-(Phenoxymethyl)thiazolo[3,2-b][1,2,4]triazol-6-yl]-4-methoxyphenol	2-[2-(Phenoxymethyl)thiazolo[3,2-b][1,2,4]triazol-6-yl]-4-methoxyphenol;AL-182/11877005;4-methoxy-2-[2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenol;4-methoxy-2-[2-(phenoxymethyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenol;Row163401	353.083412	1.71483	negative	mcescaf	pluskal_nencka_mce_5001_H18_id
QOGSGSHRKRPWFB-UFWORHAWSA-N	QOGSGSHRKRPWFB	CC12CCCCC1C2C(=O)NN=Cc1cc2c(cc1Br)OCO2	CC12CCCCC1C2C(=O)N/N=C/c1cc2c(cc1Br)OCO2	N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-methylbicyclo[4.1.0]heptane-7-carbohydrazide	N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-methylbicyclo[4.1.0]heptane-7-carbohydrazide;STK280878;AKOS000366579;AKOS025244585;N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide;Row123869	378.057905	2.4746700000000006	positive	mcescaf	pluskal_nencka_mce_5001_H18_id
PHVGGDUAZPUDKJ-UHFFFAOYSA-N	PHVGGDUAZPUDKJ	Cc1nn(C(CNC(=O)c2cccn(C)c2=O)c2cscc2)c(C)c1	Cc1nn(C(CNC(=O)c2cccn(C)c2=O)c2cscc2)c(C)c1	2034567-82-1	2034567-82-1;N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(thiophen-3-yl)ethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide;N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(thiophen-3-yl)ethyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide;AKOS032459834;F6519-7276;N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1-methyl-2-oxopyridine-3-carboxamide;Row60309	356.130697	2.9605900000000016	positive	mcescaf	pluskal_nencka_mce_5001_H18_id
MMWSLRHLAGJTID-CGOBSMCZSA-N	MMWSLRHLAGJTID	O=C(Cn1nc(C(F)F)cc1C(F)F)NN=Cc1cc(I)ccc1	O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1cc(I)ccc1	2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-N'-(3-iodobenzylidene)acetohydrazide	2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-N'-(3-iodobenzylidene)acetohydrazide;AK-968/41922056;STK956280;AKOS003993363;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(3-iodophenyl)methylideneamino]acetamide;2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-N'-[(E)-(3-iodophenyl)methylidene]acetohydrazide;2-[3,5-BIS(DIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-N'-[(E)-1-(3-IODOPHENYL)METHYLIDENE]ACETOHYDRAZIDE;Row162033	453.991372	3.349070000000002	both	mcescaf	pluskal_nencka_mce_5001_H18_id
OSTVRILZJGSDFO-UHFFFAOYSA-N	OSTVRILZJGSDFO	CCOC(=O)C(C)Sc1c2cnn(-c3c(C)cc(C)cc3)c2ncn1	CCOC(=O)C(C)Sc1c2cnn(-c3c(C)cc(C)cc3)c2ncn1	893929-67-4	893929-67-4;ethyl 2-((1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)propanoate;ethyl 2-{[1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}propanoate;AKOS024615763;SR-01000909475;SR-01000909475-1;F1874-1014;ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylpropanoate;Row97734	356.130697	2.640180000000001	positive	mcescaf	pluskal_nencka_mce_5001_H18_id
AKISVAHHRYLWAZ-UHFFFAOYSA-N	AKISVAHHRYLWAZ	CN1CCc2nc3c(cc2C1)c(N)c(C(=O)Nc1nncs1)s3	CN1CCc2nc3c(cc2C1)c(N)c(C(=O)Nc1nncs1)s3	3-amino-6-methyl-N-(1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide	3-amino-6-methyl-N-(1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide;AM-807/42860475;SCHEMBL425034;AKOS004112364;3-amino-6-methyl-N-(1,3,4-thiadiazol-2-yl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide;Row164642	346.067051	0.6164299999999998	both	mcescaf	pluskal_nencka_mce_5001_H18_id
WPRJPBJQIBGEKX-UHFFFAOYSA-N	WPRJPBJQIBGEKX	Cc1c(C(=O)NCCc2ccc(-c3cn(C)nc3)s2)cno1	Cc1c(C(=O)NCCc2ccc(-c3cn(C)nc3)s2)cno1	5-methyl-N-{2-[5-(1-methyl-1H-pyrazol-4-yl)thiophen-2-yl]ethyl}-1,2-oxazole-4-carboxamide	5-methyl-N-{2-[5-(1-methyl-1H-pyrazol-4-yl)thiophen-2-yl]ethyl}-1,2-oxazole-4-carboxamide;2640829-63-4;AKOS040700656;F6520-5361;Row99343	316.099397	1.87337	both	mcescaf	pluskal_nencka_mce_5001_H18_id
KCPXZNLTQWETPB-UHFFFAOYSA-N	KCPXZNLTQWETPB	S=C1NCN(CCc2ccccc2)CN1CC1CCCO1	S=C1NCN(CCc2ccccc2)CN1CC1CCCO1	5-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione	5-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione;667908-69-2;1-(OXOLAN-2-YLMETHYL)-5-(2-PHENYLETHYL)-1,3,5-TRIAZINANE-2-THIONE;HMS1615P16;CCG-23609;STK409825;AKOS001690246;AKOS022006570;EU-0048970;1-[(OXOLAN-2-YL)METHYL]-5-(2-PHENYLETHYL)-1,3,5-TRIAZINANE-2-THIONE;5-(2-phenylethyl)-1-(tetrahydrofuran-2-ylmethyl)-1,3,5-triazinane-2-thione;Row229509	305.156183	1.76049	positive	mcescaf	pluskal_nencka_mce_5001_H19_id
ZXDHEXIQVRCATM-UHFFFAOYSA-N	ZXDHEXIQVRCATM	Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1	Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1	STL567467	STL567467;AKOS032427720;AO-022/43514372;N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4,5-dimethyl-2-(1H-tetraazol-1-yl)-3-thiophenecarboxamide;N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxamide;Row194857	389.095789	1.35027	both	mcescaf	pluskal_nencka_mce_5001_H19_id
WLMSPPBOWVKXHP-UHFFFAOYSA-N	WLMSPPBOWVKXHP	CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1	CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1	N-[(4-BROMOPHENYL)METHYL]-7-PROPYL-5H,6H,7H,8H-IMIDAZO[1,2-A]PYRAZINE-2-CARBOXAMIDE	N-[(4-BROMOPHENYL)METHYL]-7-PROPYL-5H,6H,7H,8H-IMIDAZO[1,2-A]PYRAZINE-2-CARBOXAMIDE;AKOS021781984	376.089873	2.6370700000000005	positive	mcescaf	pluskal_nencka_mce_5001_H19_id
SZBHYASLDMWMCF-UHFFFAOYSA-N	SZBHYASLDMWMCF	Cc1cc(OCC(=O)NCc2c(C)nc(-c3cccs3)s2)c(C)cc1	Cc1cc(OCC(=O)NCc2c(C)nc(-c3cccs3)s2)c(C)cc1	1421530-26-8	1421530-26-8;2-(2,5-dimethylphenoxy)-N-((4-methyl-2-(thiophen-2-yl)thiazol-5-yl)methyl)acetamide;2-(2,5-dimethylphenoxy)-N-{[4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl]methyl}acetamide;AKOS024546206;VU0542226-1;F6261-0671;2-(2,5-dimethylphenoxy)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]acetamide;Row88986	372.09662	3.4307900000000027	positive	mcescaf	pluskal_nencka_mce_5001_H19_id
QZFUJZVTUDUUDF-UHFFFAOYSA-N	QZFUJZVTUDUUDF	N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1	N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1	3,6-diamino-N-(4-chlorophenyl)-5-cyano-4-(2-thienyl)thieno[2,3-b]pyridine-2-carboxamide	3,6-diamino-N-(4-chlorophenyl)-5-cyano-4-(2-thienyl)thieno[2,3-b]pyridine-2-carboxamide;AN-848/43256373;SCHEMBL19769216;3,6-diamino-N-(4-chlorophenyl)-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide;Row189546	425.01718	2.9068900000000006	positive	mcescaf	pluskal_nencka_mce_5001_H19_id
JAZOWTWIHIXWOA-UHFFFAOYSA-N	JAZOWTWIHIXWOA	COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(C3CC3)no2)cc1	COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(C3CC3)no2)cc1	1797959-40-0	1797959-40-0;methyl 4-(N-(2-((3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl)phenyl)sulfamoyl)benzoate;methyl 4-({2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl}sulfamoyl)benzoate;methyl 4-[[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]sulfamoyl]benzoate;AKOS024551912;F6372-0792;Row90513	413.104542	2.41774	both	mcescaf	pluskal_nencka_mce_5001_H19_id
GVKCSNQBYFVQQB-UHFFFAOYSA-N	GVKCSNQBYFVQQB	O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1	O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1	Oprea1_172178	Oprea1_172178;STK724442;AKOS001047584;AKOS016088755;N-(4-phenyl-1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide;N-(4-phenyl-1,3-thiazol-2-yl)-2-(thiophen-2-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N~3~-(4-PHENYL-1,3-THIAZOL-2-YL)-2-(2-THIENYLSULFONYL)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXAMIDE;Row223207	481.058854	3.647840000000003	both	mcescaf	pluskal_nencka_mce_5001_H19_id
BNWDCORQSCAUDF-UHFFFAOYSA-N	BNWDCORQSCAUDF	CCC1CCCCN1CCCNC(=O)c1cc2c(cc1)c(=O)n(Cc1ccc(OC)cc1)c(=O)[nH]2	CCC1CCCCN1CCCNC(=O)c1cc2c(cc1)c(=O)n(Cc1ccc(OC)cc1)c(=O)[nH]2	N-(3-(2-ethylpiperidin-1-yl)propyl)-3-(4-methoxybenzyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide	N-(3-(2-ethylpiperidin-1-yl)propyl)-3-(4-methoxybenzyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide;MLS000519913;CHEMBL224343;HMS2385N08;AKOS001753270;AKOS022025896;SMR000130328;F6548-1035;N-[3-(2-ethylpiperidin-1-yl)propyl]-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide;892278-34-1;Row90244	478.258006	3.9306300000000025	both	mcescaf	pluskal_nencka_mce_5001_H19_id
ANKGEYUMQFZXNZ-UHFFFAOYSA-N	ANKGEYUMQFZXNZ	CCOC(=O)c1c(C)nc2oc3c(cc(C(C)C)cc3)c(=O)c2c1	CCOC(=O)c1c(C)nc2oc3c(cc(C(C)C)cc3)c(=O)c2c1	ethyl 7-isopropyl-2-methyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylate	ethyl 7-isopropyl-2-methyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylate;ethyl 2-methyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylate;AG-690/12782094;Row126732	325.131408	3.828640000000002	positive	mcescaf	pluskal_nencka_mce_5001_H20_id
RIFJJPCNDAKXMQ-UHFFFAOYSA-N	RIFJJPCNDAKXMQ	CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(CN2CCOCC2)c2ccccc21	CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(CN2CCOCC2)c2ccccc21	3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-(morpholin-4-ylmethyl)-1,3-dihydro-2H-indol-2-one	3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-(morpholin-4-ylmethyl)-1,3-dihydro-2H-indol-2-one;STK272937;AKOS005425049;3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one;AK-778/43465050;3-[2-(4-chlorophenyl)-1-methyl-2-oxoethyl]-3-hydroxy-1-(4-morpholinylmethyl)-1,3-dihydro-2H-indol-2-one;Row144107	414.134635	2.19287	missing	mcescaf	pluskal_nencka_mce_5001_H20_id
CLCGKLGNWCRJQC-UHFFFAOYSA-N	CLCGKLGNWCRJQC	COc1c(OC)cc2c(=O)oc(-c3cc4c(cc3)C(=O)N(Cc3cnccc3)C4=O)nc2c1	COc1c(OC)cc2c(=O)oc(-c3cc4c(cc3)C(=O)N(Cc3cnccc3)C4=O)nc2c1	5-(6,7-dimethoxy-4-oxo-4H-3,1-benzoxazin-2-yl)-2-(pyridin-3-ylmethyl)-1H-isoindole-1,3(2H)-dione	5-(6,7-dimethoxy-4-oxo-4H-3,1-benzoxazin-2-yl)-2-(pyridin-3-ylmethyl)-1H-isoindole-1,3(2H)-dione;STK266351;AKOS003342875;5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione;AN-979/41713528;SR-01000259075;SR-01000259075-1;5-(6,7-dimethoxy-4-oxo-4H-3,1-benzoxazin-2-yl)-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione;Row190349	443.111735	2.0659	missing	mcescaf	pluskal_nencka_mce_5001_H20_id
HJABIYJRZIWBLB-UHFFFAOYSA-N	HJABIYJRZIWBLB	CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1	CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1	1020453-15-9	1020453-15-9;N-(2-(3-chlorophenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)propionamide;N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide;N-[2-(3-chlorophenyl)-5-oxo-2H,4H,6H-5lambda4-thieno[3,4-c]pyrazol-3-yl]propanamide;Oprea1_857301;AKOS024583917;SR-01000547045;SR-01000547045-1;F0561-0184;Row70068	323.049525	1.95646	both	mcescaf	pluskal_nencka_mce_5001_H20_id
DRLPGCQGNAWWNH-UHFFFAOYSA-N	DRLPGCQGNAWWNH	CC1=C(C(=O)OC(C)C)C(c2cnccc2)n2nnnc2N1	CC1=C(C(=O)OC(C)C)C(c2cnccc2)n2nnnc2N1	isopropyl 5-methyl-7-(3-pyridinyl)-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxylate	isopropyl 5-methyl-7-(3-pyridinyl)-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxylate;AKOS003017176;AKOS016206939;AQ-149/43284995;SR-01000299901;SR-01000299901-1;propan-2-yl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;ISOPROPYL 5-METHYL-7-(3-PYRIDYL)-4,7-DIHYDRO[1,2,3,4]TETRAAZOLO[1,5-A]PYRIMIDINE-6-CARBOXYLATE;Row229805	300.133474	0.8732799999999996	both	mcescaf	pluskal_nencka_mce_5001_H20_id
HCLLIACBNUNEQZ-UHFFFAOYSA-N	HCLLIACBNUNEQZ	CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C	CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C	N-(1-{5-[(2-amino-2-oxoethyl)sulfanyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-2-methylpropyl)-3-methylbenzamide	N-(1-{5-[(2-amino-2-oxoethyl)sulfanyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-2-methylpropyl)-3-methylbenzamide;STK139870;AKOS005405240;N-[1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide;AN-698/41886325;Row188782	375.172896	2.03878	both	mcescaf	pluskal_nencka_mce_5001_H20_id
MAIPVLZKDXVBTB-UHFFFAOYSA-N	MAIPVLZKDXVBTB	CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2c1ccc(OC)c2	CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2c1ccc(OC)c2	2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide	2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide;879567-37-0;2-{[1-(2-ethylphenyl)-1H-tetraazol-5-yl]sulfanyl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide;STK338225;AKOS002314819;2-{[1-(2-ethylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide;Row192612	436.168145	1.86733	both	mcescaf	pluskal_nencka_mce_5001_H20_id
CNEQLWSCMIVIHY-UHFFFAOYSA-N	CNEQLWSCMIVIHY	CCCCc1ccc(NC(=O)c2cc(=O)c(OCC)co2)cc1	CCCCc1ccc(NC(=O)c2cc(=O)c(OCC)co2)cc1	N-(4-butylphenyl)-5-ethoxy-4-oxo-4H-pyran-2-carboxamide	N-(4-butylphenyl)-5-ethoxy-4-oxo-4H-pyran-2-carboxamide;1105230-78-1;AKOS024508651;VU0643359-1;N-(4-butylphenyl)-5-ethoxy-4-oxopyran-2-carboxamide;F5449-0204;Row71138	315.147058	3.5808500000000025	both	mcescaf	pluskal_nencka_mce_5001_H20_id
WXONZMKAOXKLKH-UHFFFAOYSA-N	WXONZMKAOXKLKH	Clc1ccccc1C=NCCN=Cc1ccccc1Cl	Clc1ccccc1C=NCCN=Cc1ccccc1Cl	81512-53-0	81512-53-0;N-(2-chlorobenzylidene)-N-{2-[(2-chlorobenzylidene)amino]ethyl}amine;1-(2-chlorophenyl)-N-[2-[(2-chlorophenyl)methylideneamino]ethyl]methanimine;AQ-008/41080464;NSC519421;DTXSID00325821;NSC-519421;Row229112	304.053404	4.421980000000002	missing	mcescaf	pluskal_nencka_mce_5001_H21_id
MLAHRXDEUJSGKA-UHFFFAOYSA-N	MLAHRXDEUJSGKA	COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1	COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1	5-{5-[1-(4-METHOXYPHENYL)CYCLOPROPYL]-1,2,4-OXADIAZOL-3-YL}-1,2-DIHYDROPYRIDIN-2-ONE	5-{5-[1-(4-METHOXYPHENYL)CYCLOPROPYL]-1,2,4-OXADIAZOL-3-YL}-1,2-DIHYDROPYRIDIN-2-ONE;CHEMBL4915943;AKOS021847970	309.111341	2.4614400000000005	both	mcescaf	pluskal_nencka_mce_5001_H21_id
YHSFQHFFVUETHI-UHFFFAOYSA-N	YHSFQHFFVUETHI	CCOC(=O)c1c(CN(C)C)oc2cc(Br)c(OC)c(O)c12	CCOC(=O)c1c(CN(C)C)oc2cc(Br)c(OC)c(O)c12	ethyl 6-bromo-2-[(dimethylamino)methyl]-4-hydroxy-5-methoxy-1-benzofuran-3-carboxylate	ethyl 6-bromo-2-[(dimethylamino)methyl]-4-hydroxy-5-methoxy-1-benzofuran-3-carboxylate;Row134833	371.036835	1.68514	missing	mcescaf	pluskal_nencka_mce_5001_H21_id
KVXVUBLSGRMKHU-UHFFFAOYSA-N	KVXVUBLSGRMKHU	CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1	CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1	1021259-75-5	1021259-75-5;ethyl 4-((4-(5-(methyl(phenyl)amino)-1,3,4-thiadiazol-2-yl)phenyl)amino)-4-oxobutanoate;ethyl 3-[(4-{5-[methyl(phenyl)amino]-1,3,4-thiadiazol-2-yl}phenyl)carbamoyl]propanoate;ethyl 4-[4-[5-(N-methylanilino)-1,3,4-thiadiazol-2-yl]anilino]-4-oxobutanoate;AKOS024503673;VU0639569-1;SR-01000921747;SR-01000921747-1;F5259-0131;Row99384	410.141262	2.7329500000000007	both	mcescaf	pluskal_nencka_mce_5001_H21_id
MKWHBPHFQMECSW-UHFFFAOYSA-N	MKWHBPHFQMECSW	CCOc1c(OC)ccc(CNC(=O)c2cn(-c3cc(C)c(C)cc3)nn2)c1	CCOc1c(OC)ccc(CNC(=O)c2cn(-c3cc(C)c(C)cc3)nn2)c1	1-(3,4-dimethylphenyl)-N-(3-ethoxy-4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide	1-(3,4-dimethylphenyl)-N-(3-ethoxy-4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide;1326839-77-3;1-(3,4-dimethylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide;STL126939;AKOS005729817;F6609-5406;1-(3,4-dimethylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]triazole-4-carboxamide;Row94011	380.184841	1.88777	both	mcescaf	pluskal_nencka_mce_5001_H21_id
GHNYPQUFHPOGLK-UHFFFAOYSA-N	GHNYPQUFHPOGLK	Cc1csc(-c2cc(S(=O)(=O)N3c4ccccc4CC3C)c(C)s2)n1	Cc1csc(-c2cc(S(=O)(=O)N3c4ccccc4CC3C)c(C)s2)n1	HMS3552F21	HMS3552F21;AKOS005045393;1-[(3,5-dimethylphenyl)sulfonyl]-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide;2-methyl-1-{[2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]sulfonyl}-2,3-dihydro-1H-indole	390.053041	3.595570000000003	positive	mcescaf	pluskal_nencka_mce_5001_H21_id
HPDFPQUQBVMZTJ-UHFFFAOYSA-N	HPDFPQUQBVMZTJ	CC1Cc2ccccc2N1C(=O)c1cnc2SCCn2c1=O	CC1Cc2ccccc2N1C(=O)c1cnc2SCCn2c1=O	443330-20-9	443330-20-9;6-(2-methylindoline-1-carbonyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one;6-(2-methyl-2,3-dihydroindole-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one;6-(2-methyl-2,3-dihydro-1H-indole-1-carbonyl)-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one;SMR000015896;Oprea1_048588;MLS000100986;CHEMBL1715515;HMS2239C11;HMS3366E21;CCG-26172;AKOS001433824;EU-0020420;SR-01000544105;SR-01000544105-1;F0550-0208;Row68104	313.088498	2.2422500000000003	positive	mcescaf	pluskal_nencka_mce_5001_H21_id
TXKUBMJOOSZTSH-UHFFFAOYSA-N	TXKUBMJOOSZTSH	CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1	CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1	AE-562/43458454	AE-562/43458454;Row106029	346.135114	2.3779900000000005	both	mcescaf	pluskal_nencka_mce_5001_H21_id
CZMDGRHEILCFAS-UHFFFAOYSA-N	CZMDGRHEILCFAS	COC(CNC(=O)N1CCNC1=O)c1ccc(Cl)s1	COC(CNC(=O)N1CCNC1=O)c1ccc(Cl)s1	N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-oxoimidazolidine-1-carboxamide	N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-oxoimidazolidine-1-carboxamide;2034598-34-8;N-(2-(5-chlorothiophen-2-yl)-2-methoxyethyl)-2-oxoimidazolidine-1-carboxamide;AKOS025325348;F6521-7952;Row60915	303.04444	1.7690899999999998	missing	mcescaf	pluskal_nencka_mce_5001_H22_id
PVQXHKJNMBXJRT-UHFFFAOYSA-N	PVQXHKJNMBXJRT	CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1	CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1	N-[(4-bromophenyl)methyl]-4-(3-ethyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide	N-[(4-bromophenyl)methyl]-4-(3-ethyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide;HMS3553A02;AKOS005044693	425.970746	3.6090500000000025	negative	mcescaf	pluskal_nencka_mce_5001_H22_id
ZNLIMVMJHJCAQY-UHFFFAOYSA-N	ZNLIMVMJHJCAQY	CC(Oc1ccccc1)C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1	CC(Oc1ccccc1)C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1	2034530-74-8	2034530-74-8;1-(7-(2-chlorophenyl)-1,1-dioxido-1,4-thiazepan-4-yl)-2-phenoxypropan-1-one;1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-phenoxypropan-1-one;7-(2-chlorophenyl)-4-(2-phenoxypropanoyl)-1lambda6,4-thiazepane-1,1-dione;AKOS026697807;F6557-1859;Row76857	407.095807	2.978580000000002	positive	mcescaf	pluskal_nencka_mce_5001_H22_id
PPFAPBLULMFYGT-UHFFFAOYSA-N	PPFAPBLULMFYGT	CC(C(=O)NCC1CCOCC1)n1nc2CCCc2cc1=O	CC(C(=O)NCC1CCOCC1)n1nc2CCCc2cc1=O	2097899-99-3	2097899-99-3;N-[(oxan-4-yl)methyl]-2-{3-oxo-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-2-yl}propanamide;2-(3-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridazin-2-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)propanamide;AKOS032468933;F6564-7921;N-(oxan-4-ylmethyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide;Row57899	305.173942	1.62627	positive	mcescaf	pluskal_nencka_mce_5001_H22_id
STOFZDWAOIVESL-UHFFFAOYSA-N	STOFZDWAOIVESL	O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2	O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2	N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-[1-(1H-pyrrol-1-ylmethyl)cyclohexyl]acetamide	N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-[1-(1H-pyrrol-1-ylmethyl)cyclohexyl]acetamide;STL492464;AKOS032424520;AO-022/43513903;N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide;Row194608	367.189592	2.57467	both	mcescaf	pluskal_nencka_mce_5001_H22_id
CXOWHXHVUSKJKU-UHFFFAOYSA-N	CXOWHXHVUSKJKU	Cc1ccc(SCc2cc(=O)nc(Nc3nc(C)c4cc(C)c(C)cc4n3)[nH]2)cc1	Cc1ccc(SCc2cc(=O)nc(Nc3nc(C)c4cc(C)c(C)cc4n3)[nH]2)cc1	Oprea1_814180	Oprea1_814180;6-{[(4-methylphenyl)sulfanyl]methyl}-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1,4-dihydropyrimidin-4-one;STK053273;STL038557;AKOS002223032;AKOS002529548;AKOS005692067;AB00117904-01;6-{[(4-methylphenyl)sulfanyl]methyl}-2-{[(2Z)-4,6,7-trimethylquinazolin-2(3H)-ylidene]amino}pyrimidin-4(1H)-one;6-{[(4-methylphenyl)thio]methyl}-2-[(4,6,7-trimethylquinazolin-2-yl)amino]pyrimidin-4(1H)-one	417.162331	4.311370000000003	positive	mcescaf	pluskal_nencka_mce_5001_H22_id
JVODNHZESHSUJN-UHFFFAOYSA-N	JVODNHZESHSUJN	Nc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1	Nc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1	4,4'-(Benzo[c][1,2,5]thiadiazole-4,7-diyl)dianiline	4,4'-(Benzo[c][1,2,5]thiadiazole-4,7-diyl)dianiline;1203707-77-0;YSZC197;SCHEMBL21915668;AKOS040768042;BS-47536;CS-0110591;E75102;4,4-(benzo-2,1,3-thiadiazole-4,7-diyl)dianiline;4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline	318.093917	2.2400200000000003	positive	mcescaf	pluskal_nencka_mce_5001_H22_id
USUYTARMHHGYFP-UHFFFAOYSA-N	USUYTARMHHGYFP	CC(C(=O)Nc1cc(OCc2ccccc2)ncn1)n1nc(C2CC2)ccc1=O	CC(C(=O)Nc1cc(OCc2ccccc2)ncn1)n1nc(C2CC2)ccc1=O	2097933-57-6	2097933-57-6;N-(6-(benzyloxy)pyrimidin-4-yl)-2-(3-cyclopropyl-6-oxopyridazin-1(6H)-yl)propanamide;N-[6-(benzyloxy)pyrimidin-4-yl]-2-(3-cyclopropyl-6-oxo-1,6-dihydropyridazin-1-yl)propanamide;AKOS032468818;F6564-3863;2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(6-phenylmethoxypyrimidin-4-yl)propanamide;Row66158	391.16444	2.636850000000001	positive	mcescaf	pluskal_nencka_mce_5001_H22_id
RQLHMDGRXVRMOL-UHFFFAOYSA-N	RQLHMDGRXVRMOL	CCN(CC)CC(O)c1cc2c(ccc(Br)c2)s1	CCN(CC)CC(O)c1cc2c(ccc(Br)c2)s1	1-(5-bromo-1-benzothien-2-yl)-2-(diethylamino)ethanol	1-(5-bromo-1-benzothien-2-yl)-2-(diethylamino)ethanol;AA-516/12432225;1-(5-bromo-1-benzothiophen-2-yl)-2-(diethylamino)ethanol;Row104534	327.029247	3.5558700000000023	positive	mcescaf	pluskal_nencka_mce_5001_I3_id
JKPXQTHIKSURHW-UHFFFAOYSA-N	JKPXQTHIKSURHW	COCCCN1C(=O)C(O)=C(C(=O)C2CC2)C1c1cc(OC)c(OC)cc1	COCCCN1C(=O)C(O)=C(C(=O)C2CC2)C1c1cc(OC)c(OC)cc1	1017657-64-5	1017657-64-5;5-(3,4-Dimethoxyphenyl)-4-(cyclopropylcarbonyl)-3-hydroxy-1-(3-methoxypropyl)-3-pyrrolin-2-one;AKOS002279480;AKOS016328629;VU0611731-1;F3347-0146;3-(cyclopropanecarbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one;4-(cyclopropanecarbonyl)-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-1H-pyrrol-2(5H)-one;Row83543	375.168188	1.43527	both	mcescaf	pluskal_nencka_mce_5001_I3_id
FCBYWTROAWHIFF-UHFFFAOYSA-N	FCBYWTROAWHIFF	Nc1nc(-c2cccs2)cc(NCCN2CCOCC2)n1	Nc1nc(-c2cccs2)cc(NCCN2CCOCC2)n1	CHEMBL182167	CHEMBL182167;AT-417/43484980;N-[2-amino-6-(2-thienyl)-4-pyrimidinyl]-N-[2-(4-morpholinyl)ethyl]amine;Row239194	305.131031	0.3901599999999998	positive	mcescaf	pluskal_nencka_mce_5001_I3_id
SSVLCZQLLNOMIS-UHFFFAOYSA-N	SSVLCZQLLNOMIS	CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1	CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1	6-ETHYL-2-METHYL-4-(THIOMORPHOLINE-4-CARBONYL)QUINOLINE	6-ETHYL-2-METHYL-4-(THIOMORPHOLINE-4-CARBONYL)QUINOLINE;AKOS021872850	300.129634	2.702070000000001	positive	mcescaf	pluskal_nencka_mce_5001_I3_id
UUCMAWRPHGSWTL-UHFFFAOYSA-N	UUCMAWRPHGSWTL	COCCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1	COCCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1	4-(2-METHOXYETHYL)-1-[(4-METHYLPHENYL)METHYL]-3-(THIOPHEN-2-YL)PIPERAZINE-2,5-DIONE	4-(2-METHOXYETHYL)-1-[(4-METHYLPHENYL)METHYL]-3-(THIOPHEN-2-YL)PIPERAZINE-2,5-DIONE;AKOS021908504	358.135114	2.45089	positive	mcescaf	pluskal_nencka_mce_5001_I3_id
HWQKQEGHHJRDRN-UHFFFAOYSA-N	HWQKQEGHHJRDRN	Cn1c(SCCc2ccccc2)nc2c(scc2)c1=O	Cn1c(SCCc2ccccc2)nc2c(scc2)c1=O	923778-58-9	923778-58-9;3-methyl-2-[(2-phenylethyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one;3-methyl-2-[(2-phenylethyl)sulfanyl]thieno[3,2-d]pyrimidin-4(3H)-one;STL125702;AKOS005728524;UPCMLD0ENAT5743060:001;F6609-4502;Z194576894;3-methyl-2-(phenethylthio)thieno[3,2-d]pyrimidin-4(3H)-one;3-methyl-2-(2-phenylethylsulfanyl)thieno[3,2-d]pyrimidin-4-one;Row86179	302.054755	3.638550000000002	missing	mcescaf	pluskal_nencka_mce_5001_I3_id
HBZIYKZJMNSXEW-UHFFFAOYSA-N	HBZIYKZJMNSXEW	Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12	Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12	1-{5-METHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}-4-[5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBONYL]PIPERAZINE	1-{5-METHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}-4-[5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBONYL]PIPERAZINE;AKOS021920897	395.102766	2.3214700000000006	positive	mcescaf	pluskal_nencka_mce_5001_I3_id
TYXADVKRLFSGEO-UHFFFAOYSA-N	TYXADVKRLFSGEO	CCCNC(=O)CN1C(=O)N(c2ccccc2OC)C(=O)C2SC=CC21	CCCNC(=O)CN1C(=O)N(c2ccccc2OC)C(=O)C2SC=CC21	1260985-60-1	1260985-60-1;2-[3-(2-methoxyphenyl)-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide;Row86543	375.125277	1.14468	missing	mcescaf	pluskal_nencka_mce_5001_I3_id
QYFSIFHGFLTIFL-UHFFFAOYSA-N	QYFSIFHGFLTIFL	CC(C)(C)NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12	CC(C)(C)NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12	1049371-70-1	1049371-70-1;N-tert-butyl-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide;N-(tert-butyl)-6-(4-fluorophenyl)imidazo[2,1-b]thiazole-3-carboxamide;AKOS024504658;VU0640209-1;SR-01000921847;SR-01000921847-1;F5269-0347;Row88491	317.099811	3.081260000000001	both	mcescaf	pluskal_nencka_mce_5001_I4_id
SWHIVSUFNKSRKF-UHFFFAOYSA-N	SWHIVSUFNKSRKF	O=C1NC(c2ccc(OC(F)(F)F)cc2)=NC12CCNCC2	O=C1NC(c2ccc(OC(F)(F)F)cc2)=NC12CCNCC2	1253924-71-8	1253924-71-8;2-(4-(Trifluoromethoxy)phenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[4-(Trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[4-(Trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one/pd-6;1,3,8-Triazaspiro[4.5]dec-1-en-4-one, 2-[4-(trifluoromethoxy)phenyl]-;SCHEMBL13064573;C14H14F3N3O2;SWHIVSUFNKSRKF-UHFFFAOYSA-N;MFCD22375530;AKOS027339222;DS-12321;CS-0142117;A908461	313.103811	1.06668	both	mcescaf	pluskal_nencka_mce_5001_I4_id
AKPLFCAPFNIJBC-UHFFFAOYSA-N	AKPLFCAPFNIJBC	Cc1nn(-c2nccnc2Oc2ccc(Cl)cc2)c(C)c1	Cc1nn(-c2nccnc2Oc2ccc(Cl)cc2)c(C)c1	2-(4-chlorophenoxy)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrazine	2-(4-chlorophenoxy)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrazine;2548990-10-7;AKOS040727609;F6782-3922;Row72192	300.077789	2.5005900000000008	missing	mcescaf	pluskal_nencka_mce_5001_I4_id
BTWHZQREJHEVAN-UHFFFAOYSA-N	BTWHZQREJHEVAN	CC1Nc2c(c(=O)nc(N)[nH]2)N(C(=O)c2cnccc2)C1C	CC1Nc2c(c(=O)nc(N)[nH]2)N(C(=O)c2cnccc2)C1C	Row104989	Row104989	300.133474	0.2997499999999999	both	mcescaf	pluskal_nencka_mce_5001_I4_id
IGNXSFJWJOTUGO-RGVLZGJSSA-N	IGNXSFJWJOTUGO	CCCCCn1nc(C)c(C=NNC(=O)CC2NCCNC2=O)c1C	CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C	Row130600	Row130600	348.227374	0.4542100000000018	positive	mcescaf	pluskal_nencka_mce_5001_I4_id
KJZGPOQWOVXNSL-UHFFFAOYSA-N	KJZGPOQWOVXNSL	Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cnccc1	Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cnccc1	N-[(2-hydroxy-8-methyl-3-quinolinyl)methyl]-N-(2-methylphenyl)nicotinamide	N-[(2-hydroxy-8-methyl-3-quinolinyl)methyl]-N-(2-methylphenyl)nicotinamide;N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-methylphenyl)pyridine-3-carboxamide;510738-80-4;STK846599;AKOS000631854;AKOS005627007;AN-465/41523240;N-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-(2-methylphenyl)pyridine-3-carboxamide;Row177701	383.163377	4.258960000000003	positive	mcescaf	pluskal_nencka_mce_5001_I4_id
HMOVFDKERCMKBY-UHFFFAOYSA-N	HMOVFDKERCMKBY	O=C1Nc2c(cc(I)cc2)C12OCCO2	O=C1Nc2c(cc(I)cc2)C12OCCO2	34058-27-0	34058-27-0;5'-iodospiro[1,3-dioxolane-2,3'-1H-indole]-2'-one;5'-iodospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one;Oprea1_012004;Oprea1_017721;CHEMBL267833;SCHEMBL2780325;SCHEMBL3475162;HMOVFDKERCMKBY-UHFFFAOYSA-N;STK508871;AKOS000362187;5-Iodospiro[indoline-3,2'-[1,3]dioxolan]-2-one;5'-Iodo-spiro[1,3-dioxolane-2,3'-[3H]indol]-2'(1'H)-one;5'-IODO-1',2'-DIHYDROSPIRO[1,3-DIOXOLANE-2,3'-INDOL]-2'-ONE;Row122973	316.954891	1.00758	missing	mcescaf	pluskal_nencka_mce_5001_I4_id
ZYBCEXIHUJBJFP-UHFFFAOYSA-N	ZYBCEXIHUJBJFP	O=C(c1cc(Br)ccc1)N1CCC(n2ccnn2)CC1	O=C(c1cc(Br)ccc1)N1CCC(n2ccnn2)CC1	1798519-55-7	1798519-55-7;1-(3-bromobenzoyl)-4-(1H-1,2,3-triazol-1-yl)piperidine;AKOS024570858;F6471-5763;(4-(1H-1,2,3-triazol-1-yl)piperidin-1-yl)(3-bromophenyl)methanone;Row62455	334.042923	2.46319	positive	mcescaf	pluskal_nencka_mce_5001_I4_id
BFKRYRTWTOFGFE-UHFFFAOYSA-N	BFKRYRTWTOFGFE	COc1ccccc1-c1nc(Cn2nnc(-c3nc(-c4ccccn4)no3)c2C)c(C)o1	COc1ccccc1-c1nc(Cn2nnc(-c3nc(-c4ccccn4)no3)c2C)c(C)o1	2-[5-(1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-methyl-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine	2-[5-(1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-methyl-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]pyridine;CHEMBL5010595;AKOS005048276;BRD-K55983185-001-01-1	429.154937	1.95224	positive	mcescaf	pluskal_nencka_mce_5001_I5_id
QQKVEZBKSDEQTK-UHFFFAOYSA-N	QQKVEZBKSDEQTK	Cc1nc2cc(C)nn2c(NCc2cn(-c3cccs3)nn2)c1	Cc1nc2cc(C)nn2c(NCc2cn(-c3cccs3)nn2)c1	2415462-36-9	2415462-36-9;2,5-dimethyl-N-{[1-(thiophen-2-yl)-1H-1,2,3-triazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine;AKOS040720204;2,5-Dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;Row82918	325.110964	1.65148	both	mcescaf	pluskal_nencka_mce_5001_I5_id
OUBXJHVATJQDKN-UHFFFAOYSA-N	OUBXJHVATJQDKN	O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2)c(=O)[nH]1	O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2)c(=O)[nH]1	6-[(2,5-dichlorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione	6-[(2,5-dichlorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione;6-[(2,5-dichlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione;302552-26-7;MLS000777016;CHEMBL1575113;DTXSID101323896;HMS2757H20;STK857708;STK966137;AKOS002262682;AKOS005633443;SMR000413406;AF-399/13044001;6-[(2,5-dichlorobenzyl)sulfanyl]-1,2,4-triazine-3,5-diol;6-(2,5-Dichloro-benzylsulfanyl)-2H-[1,2,4]triazine-3,5-dione;6-((2,5-DICHLOROBENZYL)THIO)-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE;Row110058	302.963603	3.694360000000001	negative	mcescaf	pluskal_nencka_mce_5001_I5_id
HNDHQRGGQUZYOV-UHFFFAOYSA-N	HNDHQRGGQUZYOV	CCCN(CCC)S(=O)(=O)c1c(OC)ccc(-c2c3NC(=O)CCC(=O)n3nc2C)c1	CCCN(CCC)S(=O)(=O)c1c(OC)ccc(-c2c3NC(=O)CCC(=O)n3nc2C)c1	2-METHOXY-5-{2-METHYL-5,8-DIOXO-4H,5H,6H,7H,8H-PYRAZOLO[1,5-A][1,3]DIAZEPIN-3-YL}-N,N-DIPROPYLBENZENE-1-SULFONAMIDE	2-METHOXY-5-{2-METHYL-5,8-DIOXO-4H,5H,6H,7H,8H-PYRAZOLO[1,5-A][1,3]DIAZEPIN-3-YL}-N,N-DIPROPYLBENZENE-1-SULFONAMIDE;CHEMBL4974959;AKOS005032228	448.178041	1.6645599999999994	both	mcescaf	pluskal_nencka_mce_5001_I5_id
RFSQBANZQVWMPG-UHFFFAOYSA-N	RFSQBANZQVWMPG	COc1c(OC)cc(-c2noc(CNC(=O)C(C)C)n2)cc1	COc1c(OC)cc(-c2noc(CNC(=O)C(C)C)n2)cc1	N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylpropanamide	N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylpropanamide;N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide;876666-84-1;STK321336;AKOS000635816;AO-022/43452717;Row192620	305.137556	0.6664499999999993	missing	mcescaf	pluskal_nencka_mce_5001_I5_id
DKADCGQBXOFPPY-UHFFFAOYSA-N	DKADCGQBXOFPPY	CCOC(=O)C12CCC(O)CC1CCN(Cc1ccccc1)C2	CCOC(=O)C12CCC(O)CC1CCN(Cc1ccccc1)C2	ethyl 2-benzyl-6-hydroxyoctahydro-8a(1H)-isoquinolinecarboxylate	ethyl 2-benzyl-6-hydroxyoctahydro-8a(1H)-isoquinolinecarboxylate;Ethyl 2-benzyl-6-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;STK328437;AKOS005432224;AN-329/43336762;ethyl 2-benzyl-6-hydroxyoctahydroisoquinoline-8a(1H)-carboxylate;Row173247	317.199094	2.548090000000001	positive	mcescaf	pluskal_nencka_mce_5001_I5_id
WUBBQKFOTWRYOJ-UHFFFAOYSA-N	WUBBQKFOTWRYOJ	O=C1CC2c3ccccc3C1C1C(=O)N(c3cnccc3)C(=O)C21	O=C1CC2c3ccccc3C1C1C(=O)N(c3cnccc3)C(=O)C21	ChemDiv1_025406	ChemDiv1_025406;HMS659C18;AKOS000598774;AKOS024274833;SR-01000313624;SR-01000313624-1;11-(3-pyridinyl)-11-azatetracyclo[6.5.2.0~2,7~.0~9,13~]pentadeca-2,4,6-triene-10,12,14-trione;11-pyridin-3-yl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione;Row118117	318.100442	1.5509699999999995	positive	mcescaf	pluskal_nencka_mce_5001_I5_id
QKYKBMAYQBJASH-UHFFFAOYSA-N	QKYKBMAYQBJASH	O=S(=O)(NC1CCCN(CC2COCCO2)C1)C1CC1	O=S(=O)(NC1CCCN(CC2COCCO2)C1)C1CC1	N-{1-[(1,4-dioxan-2-yl)methyl]piperidin-3-yl}cyclopropanesulfonamide	N-{1-[(1,4-dioxan-2-yl)methyl]piperidin-3-yl}cyclopropanesulfonamide;2640966-40-9;AKOS040723884;F6752-3479;Row96427	304.145678	-0.0519999999999987	positive	mcescaf	pluskal_nencka_mce_5001_I5_id
WWCVHSRIDQFFMU-UHFFFAOYSA-N	WWCVHSRIDQFFMU	COC(C)(CNc1c2cnn(C)c2ncn1)c1cc(Cl)ccc1	COC(C)(CNc1c2cnn(C)c2ncn1)c1cc(Cl)ccc1	2380078-04-4	2380078-04-4;N-[2-(3-chlorophenyl)-2-methoxypropyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[2-(3-Chlorophenyl)-2-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;AKOS040719840;Row69803	331.119988	2.12666	positive	mcescaf	pluskal_nencka_mce_5001_I6_id
XCILMYCXFZIFOL-UHFFFAOYSA-N	XCILMYCXFZIFOL	Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1	Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1	STK958667	STK958667;AKOS003752925;2-methyl-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]pyrazole-3-carboxamide;1-methyl-N-{[2-(2-thienylacetyl)hydrazino]carbothioyl}-1H-pyrazole-5-carboxamide;1-methyl-N-{[2-(thiophen-2-ylacetyl)hydrazinyl]carbonothioyl}-1H-pyrazole-5-carboxamide;1-METHYL-N~5~-({2-[2-(2-THIENYL)ACETYL]HYDRAZINO}CARBOTHIOYL)-1H-PYRAZOLE-5-CARBOXAMIDE;Row157882	323.051067	0.2503799999999999	negative	mcescaf	pluskal_nencka_mce_5001_I6_id
HBIAICLHYQJHTR-UHFFFAOYSA-N	HBIAICLHYQJHTR	Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1	Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1	2380079-66-1	2380079-66-1;4-methyl-2-[2-(1-methyl-1H-pyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole;AKOS040720215;4-Methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole;Row68619	312.140868	3.151370000000002	positive	mcescaf	pluskal_nencka_mce_5001_I6_id
IXYLDIYUHUXFHO-UHFFFAOYSA-N	IXYLDIYUHUXFHO	O=C(c1cc(I)ccc1)n1cc(Cl)cn1	O=C(c1cc(I)ccc1)n1cc(Cl)cn1	4-chloro-1-(3-iodobenzoyl)-1H-pyrazole	4-chloro-1-(3-iodobenzoyl)-1H-pyrazole;(4-chloropyrazol-1-yl)-(3-iodophenyl)methanone;AKOS003754349;AK-968/15609129;(4-CHLORO-1H-PYRAZOL-1-YL)(3-IODOPHENYL)METHANONE;Row156251	331.921338	2.774890000000001	missing	mcescaf	pluskal_nencka_mce_5001_I6_id
SOXZYAZYYGIJRG-UHFFFAOYSA-N	SOXZYAZYYGIJRG	O=S(=O)(c1cc2ccccc2cc1)C1(c2ccccc2)OCCO1	O=S(=O)(c1cc2ccccc2cc1)C1(c2ccccc2)OCCO1	2-naphthyl 2-phenyl-1,3-dioxolan-2-yl sulfone	2-naphthyl 2-phenyl-1,3-dioxolan-2-yl sulfone;STK273854;AKOS003380422;2-naphthalen-2-ylsulfonyl-2-phenyl-1,3-dioxolane;AP-853/43387146;2-(naphthalen-2-ylsulfonyl)-2-phenyl-1,3-dioxolane;Row222284	340.07693	2.879660000000001	missing	mcescaf	pluskal_nencka_mce_5001_I6_id
FQIUIPBILMETAQ-UHFFFAOYSA-N	FQIUIPBILMETAQ	OCCNCc1cc(OCc2c(Cl)cc(Cl)cc2)ccc1	OCCNCc1cc(OCc2c(Cl)cc(Cl)cc2)ccc1	2-({3-[(2,4-dichlorobenzyl)oxy]benzyl}amino)ethanol	2-({3-[(2,4-dichlorobenzyl)oxy]benzyl}amino)ethanol;AP-970/41681528;2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethanol;AKOS001482014;Row224993	325.063634	3.0824700000000016	positive	mcescaf	pluskal_nencka_mce_5001_I6_id
GRBUIWNAULQVMJ-UHFFFAOYSA-N	GRBUIWNAULQVMJ	COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1	COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1	1-[3-(4-BENZYL-4H-1,2,4-TRIAZOL-3-YL)PIPERIDIN-1-YL]-3-METHOXYPROPAN-1-ONE	1-[3-(4-BENZYL-4H-1,2,4-TRIAZOL-3-YL)PIPERIDIN-1-YL]-3-METHOXYPROPAN-1-ONE;AKOS021826510	328.189926	1.95948	positive	mcescaf	pluskal_nencka_mce_5001_I6_id
MMSNSDCYNJYLGG-UHFFFAOYSA-N	MMSNSDCYNJYLGG	O=c1c2c(ccn1CCCO)n1nc(-c3ccc(Cl)cc3)nc1nc2	O=c1c2c(ccn1CCCO)n1nc(-c3ccc(Cl)cc3)nc1nc2	2-(4-chlorophenyl)-7-(3-hydroxypropyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one	2-(4-chlorophenyl)-7-(3-hydroxypropyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one;1331992-52-9;STL198625;AKOS015880288	355.083602	2.01924	both	mcescaf	pluskal_nencka_mce_5001_I6_id
COCZBKNHTQWZGL-UHFFFAOYSA-N	COCZBKNHTQWZGL	CCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCCOc2ccccc2)=C1C	CCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCCOc2ccccc2)=C1C	2-phenoxyethyl 4-(4-chlorophenyl)-1-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	2-phenoxyethyl 4-(4-chlorophenyl)-1-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ChemDiv1_001957;HMS592I21;STK363467;AKOS001613163;AKOS021987522;2-phenoxyethyl 6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;EU-0069876;AG-690/13507352;SR-01000417888;SR-01000417888-1;Row127622	414.134635	3.8052800000000016	positive	mcescaf	pluskal_nencka_mce_5001_I7_id
BSGXBDXCSNPIGD-UHFFFAOYSA-N	BSGXBDXCSNPIGD	COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1	COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1	713086-57-8	713086-57-8;N-(3-((2-methoxybenzyl)amino)quinoxalin-2-yl)thiophene-2-sulfonamide;N-[3-[(2-methoxyphenyl)methylamino]quinoxalin-2-yl]thiophene-2-sulfonamide;N-(3-{[(2-METHOXYPHENYL)METHYL]AMINO}QUINOXALIN-2-YL)THIOPHENE-2-SULFONAMIDE;N-{3-[(2-methoxybenzyl)amino]quinoxalin-2-yl}thiophene-2-sulfonamide;STK919199;STL057549;AKOS005642630;AKOS005710134;NCGC00295544-01;VU0604672-1;AB01289862-01;F3225-0132;N-[(2Z)-3-[(2-methoxybenzyl)amino]quinoxalin-2(1H)-ylidene]thiophene-2-sulfonamide;Row103928	426.082032	2.29803	both	mcescaf	pluskal_nencka_mce_5001_I7_id
XKXYSTWWCSGKMJ-UHFFFAOYSA-N	XKXYSTWWCSGKMJ	COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1	COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1	1021051-95-5	1021051-95-5;2-methoxy-N-(5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl)benzamide;2-methoxy-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide;2-methoxy-N-{5-[(thiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl}benzamide;AKOS024495471;VU0633749-1;SR-01000920658;SR-01000920658-1;F5079-0085;Row88213	315.067762	1.97565	both	mcescaf	pluskal_nencka_mce_5001_I7_id
GICYTXBTASKIPZ-UHFFFAOYSA-N	GICYTXBTASKIPZ	CN(Cc1ccccc1)C(=S)NC(=O)c1cc(Br)c(C(C)(C)C)cc1	CN(Cc1ccccc1)C(=S)NC(=O)c1cc(Br)c(C(C)(C)C)cc1	N-[benzyl(methyl)carbamothioyl]-3-bromo-4-tert-butylbenzamide	N-[benzyl(methyl)carbamothioyl]-3-bromo-4-tert-butylbenzamide;STL062624;AKOS000496317;AN-329/41770690;N-benzyl-N'-(3-bromo-4-tert-butylbenzoyl)-N-methylthiourea;Row171007	418.071446	4.729170000000003	both	mcescaf	pluskal_nencka_mce_5001_I7_id
GTRRMSOBXYYUGA-UHFFFAOYSA-N	GTRRMSOBXYYUGA	Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12	Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12	1-(4-{5-METHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIMIDIN-7-YL}PIPERAZINE-1-CARBONYL)ISOQUINOLINE	1-(4-{5-METHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIMIDIN-7-YL}PIPERAZINE-1-CARBONYL)ISOQUINOLINE;AKOS021891919	373.165108	0.8106599999999997	both	mcescaf	pluskal_nencka_mce_5001_I7_id
PABMVYABRUJLJT-UHFFFAOYSA-N	PABMVYABRUJLJT	Cc1c(C(=O)c2ccccc2)n2ccc3ccccc3c2c1C#N	Cc1c(C(=O)c2ccccc2)n2ccc3ccccc3c2c1C#N	3-benzoyl-2-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile	3-benzoyl-2-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile;3-BENZOYL-2-METHYLPYRROLO(2,1-A)ISOQUINOLINE-1-CARBONITRILE;AKOS024344716;AQ-407/42033870;Row231490	310.110613	3.6421300000000025	positive	mcescaf	pluskal_nencka_mce_5001_I7_id
KMTBGRVNYHTBBW-UHFFFAOYSA-N	KMTBGRVNYHTBBW	COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1	COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1	728888-07-1	728888-07-1;1-(4-(3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone;1-[4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone;1-{4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}ethanone;1-{4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}ethan-1-one;STK723968;AKOS002265879;AKOS016315755;VU0606185-1;AP-124/43383536;F3230-0336;1-{4-[3-(3,5-DIMETHYL-1H-1,2,4-TRIAZOL-1-YL)-2-HYDROXYPROPOXY]-3-METHOXYPHENYL}-1-ETHANONE;Row210705	319.153206	0.4570899999999995	positive	mcescaf	pluskal_nencka_mce_5001_I7_id
CWSOSCYIFYAMMI-UHFFFAOYSA-N	CWSOSCYIFYAMMI	Cc1cc(C)c(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)cc1	Cc1cc(C)c(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)cc1	2-(2,4-dimethylphenyl)-5-phenylhexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione	2-(2,4-dimethylphenyl)-5-phenylhexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione;STK257662;AKOS003312481;AKOS022071393;CCG-342616;AK-918/42029333;4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione;4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;Row146987	345.172879	3.6879000000000026	missing	mcescaf	pluskal_nencka_mce_5001_I7_id
WBBJCIOCSVFCNI-AWEZNQCLSA-N	WBBJCIOCSVFCNI	O=C(c1ccc(OC2CCOC2)cc1)c1c(Cl)ccc(I)c1	O=C(c1ccc(O[C@H]2CCOC2)cc1)c1c(Cl)ccc(I)c1	915095-87-3	915095-87-3;(S)-(2-chloro-5-iodophenyl)(4-((tetrahydrofuran-3-yl)oxy)phenyl)methanone;(S)-(2-Chloro-5-iodophenyl)(4-(tetrahydrofuran-3-yloxy)phenyl)methanone;(2-Chloro-5-iodophenyl)[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methanone;(2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(2-Chloro-5-iodophenyl)4-(3S)-tetrahydro-3-furanyloxyphenylmethanone;(2-Chloro-5-iodophenyl)(4-(((3S)-tetrahydro-3-furanyl)oxy)phenyl)methanone;Methanone, (2-chloro-5-iodophenyl)[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]-;(3S)-3-[4-(2-chloro-5-iodobenzoyl)phenoxy]oxolane;EC 619-598-5;H38Q3VE2C8;SCHEMBL2868630;DTXSID50893823;WBBJCIOCSVFCNI-AWEZNQCLSA-N;BCP12332;CS-M2268;MFCD22665921;AKOS027338564;DS-12204;A923011;(2-chloro-5-iodophenyl)(4-((3s)-tetrahydro-3-furanyloxy)phenyl)methanone;(2-Chloro-5-iodo-phenyl)-{4-[(S)-(tetrahydrofuran-3-yl)oxy]-phenyl}-methanone;Methanone,(2-chloro-5-iodophenyl)[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]-	427.96762	3.771470000000003	missing	mcescaf	pluskal_nencka_mce_5001_I8_id
YEDKWUJOMXJLTJ-GIDUJCDVSA-N	YEDKWUJOMXJLTJ	CCOc1c(OC(C)=O)cc(Br)c(C=Nn2nnnc2N)c1	CCOc1c(OC(C)=O)cc(Br)c(/C=N/n2nnnc2N)c1	4-{[(5-amino-1H-tetraazol-1-yl)imino]methyl}-5-bromo-2-ethoxyphenyl acetate	4-{[(5-amino-1H-tetraazol-1-yl)imino]methyl}-5-bromo-2-ethoxyphenyl acetate;[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-bromo-2-ethoxyphenyl] acetate;AB00104790-01;AN-988/37365040;Row190700	368.02325	-0.13614	positive	mcescaf	pluskal_nencka_mce_5001_I8_id
SLMYXBYAKALDHN-UHFFFAOYSA-N	SLMYXBYAKALDHN	CSc1nsc(SCC(=O)Nc2nncs2)n1	CSc1nsc(SCC(=O)Nc2nncs2)n1	2-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(1,3,4-thiadiazol-2-yl)acetamide	2-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(1,3,4-thiadiazol-2-yl)acetamide;2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide;876880-76-1;MLS000719091;CHEMBL1596189;HMS2708D15;STK230141;STK588984;AKOS000638183;AKOS005511595;SMR000291359;AP-853/43261744;2-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-[(2Z)-1,3,4-thiadiazol-2(3H)-ylidene]acetamide;Row222092	304.953344	1.2456699999999998	both	mcescaf	pluskal_nencka_mce_5001_I8_id
RAJLMGUDNBYXOP-UHFFFAOYSA-N	RAJLMGUDNBYXOP	Cn1ccnc1C(=O)c1ccc(NC(=O)CCn2cnnn2)cc1	Cn1ccnc1C(=O)c1ccc(NC(=O)CCn2cnnn2)cc1	STL568586	STL568586;AKOS032427886;AO-022/43514414;Z2740419275;N-{4-[(1-methyl-1H-imidazol-2-yl)carbonyl]phenyl}-3-(1H-tetraazol-1-yl)propanamide;N-{4-[(1-methyl-1H-imidazol-2-yl)carbonyl]phenyl}-3-(1H-tetrazol-1-yl)propanamide;N-{4-[(1-METHYL-1H-IMIDAZOL-2-YL)CARBONYL]PHENYL}-3-(1H-1,2,3,4-TETRAAZOL-1-YL)PROPANAMIDE;Row194873	325.128723	0.1763699999999994	both	mcescaf	pluskal_nencka_mce_5001_I8_id
ICDZMTQJVOYHHK-UHFFFAOYSA-N	ICDZMTQJVOYHHK	CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O	CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O	STL494116	STL494116;AKOS032424249;3-methyl-N-{3-[2-(morpholin-4-yl)ethoxy]phenyl}-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide;Row194308	451.247107	2.4543600000000003	both	mcescaf	pluskal_nencka_mce_5001_I8_id
ZJGZNGOPWMRDGK-UHFFFAOYSA-N	ZJGZNGOPWMRDGK	Cc1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4(C)C3=O)cc2)cc1	Cc1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4(C)C3=O)cc2)cc1	3a-methyl-2-[4-(4-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione	3a-methyl-2-[4-(4-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione;Oprea1_011577;Oprea1_088936;STK269564;AKOS001651824;AKOS022072761;AN-919/15527109;SR-01000470895;SR-01000470895-1;2-methyl-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione;2-methyl-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3a-methyl-2-[4-(4-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione;Row189915	359.152144	3.1287800000000017	missing	mcescaf	pluskal_nencka_mce_5001_I8_id
OFUKFUXODQFJDK-UHFFFAOYSA-N	OFUKFUXODQFJDK	O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1	O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1	STL567835	STL567835;AKOS032426407;AO-022/43514344;N-{4-[2-(1-piperidinyl)ethoxy]phenyl}-1-(1H-tetraazol-1-yl)cyclohexanecarboxamide;N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1-(1H-tetrazol-1-yl)cyclohexanecarboxamide;Row194843	398.243024	1.9928799999999984	both	mcescaf	pluskal_nencka_mce_5001_I8_id
YAFXUQVPIQZSBU-UHFFFAOYSA-N	YAFXUQVPIQZSBU	CC(C)Cn1nc(CC(=O)NCC(=O)c2ccccc2)c2ccccc2c1=O	CC(C)Cn1nc(CC(=O)NCC(=O)c2ccccc2)c2ccccc2c1=O	EiM08-38448	EiM08-38448;STL476701;AKOS027472912;AO-022/43512420;2-(3-isobutyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-(2-oxo-2-phenylethyl)acetamide;2-[3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazin-1-yl]-N-(2-oxo-2-phenylethyl)acetamide;Row193824	377.173942	2.956150000000001	both	mcescaf	pluskal_nencka_mce_5001_I8_id
NZUKXTSTQIFSJP-UHFFFAOYSA-N	NZUKXTSTQIFSJP	CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)C(C)C)c2ccccc21	CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)C(C)C)c2ccccc21	N-[2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide	N-[2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide;295363-83-6;N-(1-isobutyryl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenylacetamide;Cambridge id 5228584;TimTec1_008490;Oprea1_369737;Oprea1_440619;SCHEMBL4128909;HMS1558I11;STK325396;AKOS005433566;AB00075959-01;N-[2-methyl-1-(2-methylpropanoyl)-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylacetamide;N~1~-(1-ISOBUTYRYL-2-METHYL-1,2,3,4-TETRAHYDRO-4-QUINOLINYL)-N~1~-PHENYLACETAMIDE;Row131393	350.199428	3.746070000000003	positive	mcescaf	pluskal_nencka_mce_5001_I9_id
WOOKSFHTBCXVFT-UHFFFAOYSA-N	WOOKSFHTBCXVFT	O=C1NC(=O)C2C1C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1	O=C1NC(=O)C2C1C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1	4,5,6,7-tetraphenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione	4,5,6,7-tetraphenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione;CBMicro_021299;SCHEMBL15418538;DTXSID001131507;CCG-13213;STK280651;AKOS000366018;AKOS025244534;BIM-0021146.P001;AG-690/36723030;1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione;3a,4,7,7a-Tetrahydro-4,5,6,7-tetraphenyl-4,7-methano-1H-isoindole-1,3,8(2H)-trione;20142-92-1;Row130746	481.167794	4.739660000000004	both	mcescaf	pluskal_nencka_mce_5001_I9_id
UGPWVGGOXVGGFV-UHFFFAOYSA-N	UGPWVGGOXVGGFV	CC(C)c1nn2cccc(NC(=O)CC3CCCCC3)c2n1	CC(C)c1nn2cccc(NC(=O)CC3CCCCC3)c2n1	2-CYCLOHEXYL-N-[2-(PROPAN-2-YL)-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-8-YL]ACETAMIDE	2-CYCLOHEXYL-N-[2-(PROPAN-2-YL)-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-8-YL]ACETAMIDE;AKOS025228378	300.195011	3.112070000000002	positive	mcescaf	pluskal_nencka_mce_5001_I9_id
CWXAZRZVTSKFRQ-UHFFFAOYSA-N	CWXAZRZVTSKFRQ	CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1	CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1	1-{4-[6-(4-METHYLPIPERIDINE-1-CARBONYL)-4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOL-2-YL]PIPERAZIN-1-YL}PROPAN-1-ONE	1-{4-[6-(4-METHYLPIPERIDINE-1-CARBONYL)-4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOL-2-YL]PIPERAZIN-1-YL}PROPAN-1-ONE;AKOS024451301;NCGC00470226-01	404.224597	2.07507	positive	mcescaf	pluskal_nencka_mce_5001_I9_id
GXFIQOWIDSZYKM-UHFFFAOYSA-N	GXFIQOWIDSZYKM	Cc1c(Cl)cc(-n2nc(N3CCCC(C(=O)NCc4cc5c(cc4)OCO5)C3)ccc2=O)cc1	Cc1c(Cl)cc(-n2nc(N3CCCC(C(=O)NCc4cc5c(cc4)OCO5)C3)ccc2=O)cc1	N-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]-1-[1-(3-CHLORO-4-METHYLPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]PIPERIDINE-3-CARBOXAMIDE	N-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]-1-[1-(3-CHLORO-4-METHYLPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]PIPERIDINE-3-CARBOXAMIDE;AKOS021923822	480.156433	2.7508500000000007	both	mcescaf	pluskal_nencka_mce_5001_I9_id
KNBMVHRZDLLBPD-UHFFFAOYSA-N	KNBMVHRZDLLBPD	COC(=O)c1c(C)oc2c1cc(N(C(=O)C1CCCCC1)S(=O)(=O)c1cccs1)cc2	COC(=O)c1c(C)oc2c1cc(N(C(=O)C1CCCCC1)S(=O)(=O)c1cccs1)cc2	methyl 5-[(cyclohexylcarbonyl)(2-thienylsulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylate	methyl 5-[(cyclohexylcarbonyl)(2-thienylsulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylate;METHYL 2-METHYL-5-[N-(THIOPHENE-2-SULFONYL)CYCLOHEXANEAMIDO]-1-BENZOFURAN-3-CARBOXYLATE;Oprea1_826636;MFCD03495588;STK918385;AKOS001694881;methyl 5-[cyclohexanecarbonyl(thiophen-2-ylsulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylate;AE-641/42119449;methyl 5-[(cyclohexylcarbonyl)(thiophen-2-ylsulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylate;Row107522	461.096679	3.8650600000000033	positive	mcescaf	pluskal_nencka_mce_5001_I9_id
CHCKYCJIOZMEMQ-UHFFFAOYSA-N	CHCKYCJIOZMEMQ	CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2	CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2	1-[(2,6-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-7-YL)SULFONYL]-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE	1-[(2,6-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-7-YL)SULFONYL]-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE;HMS3495P01;AKOS021916879	409.167142	0.7301800000000014	both	mcescaf	pluskal_nencka_mce_5001_I9_id
ZAZMPEZUEMKGHN-UHFFFAOYSA-N	ZAZMPEZUEMKGHN	CCOC(=O)CCCSc1nc2c(CC(C)CC2)c(C(F)(F)F)c1C#N	CCOC(=O)CCCSc1nc2c(CC(C)CC2)c(C(F)(F)F)c1C#N	626228-63-5	626228-63-5;ethyl 4-{[3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}butanoate;ethyl 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate;CBKinase1_008574;CBKinase1_020974;CHEMBL1651017;AKOS003598901;AKOS016340666;SS-0246;ethyl 4-{[3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}butanoate;CS-0366143;AM-807/41624538;BRD-A14340463-001-01-9;Ethyl 4-((3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl)thio)butanoate;ethyl4-{[3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}butanoate	386.127584	4.205430000000004	positive	mcescaf	pluskal_nencka_mce_5001_I9_id
BLRWQQRQKHGISD-UHFFFAOYSA-N	BLRWQQRQKHGISD	CCN(CC)C(=O)CSc1nc2c(c3c(CCC3)s2)c(=O)n1CCCOC	CCN(CC)C(=O)CSc1nc2c(c3c(CCC3)s2)c(=O)n1CCCOC	N,N-Diethyl-2-[5-(3-methoxy-propyl)-4-oxo-2,3,4,5-tetrahydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-6-ylsulfanyl]-acetamide	N,N-Diethyl-2-[5-(3-methoxy-propyl)-4-oxo-2,3,4,5-tetrahydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-6-ylsulfanyl]-acetamide;MLS001202849;CHEMBL1713453;HMS2849E03;AKOS000661489;SMR000518343;AG-690/40820133;N,N-diethyl-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide;N,N-diethyl-2-{[3-(3-methoxypropyl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide;Row134137	409.149384	3.1977400000000014	positive	mcescaf	pluskal_nencka_mce_5001_I10_id
IRLUTHHVXLVYBA-UHFFFAOYSA-N	IRLUTHHVXLVYBA	Cc1cc(C)c(N2COc3ccc4c(C)cc(=O)oc4c3C2)cc1	Cc1cc(C)c(N2COc3ccc4c(C)cc(=O)oc4c3C2)cc1	9-(2,4-dimethylphenyl)-4-methyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one	9-(2,4-dimethylphenyl)-4-methyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one;9-(2,4-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;307535-41-7;ChemDiv1_023273;Oprea1_447223;Oprea1_753413;HMS653B19;STK885113;AKOS001931413;EU-0041110;SR-01000458949;SR-01000458949-1;9-(2,4-DIMETHYLPHENYL)-4-METHYL-2H,8H,9H,10H-CHROMENO[8,7-E][1,3]OXAZIN-2-ONE;Row233869	321.136493	3.484370000000003	missing	mcescaf	pluskal_nencka_mce_5001_I10_id
XFZWJFGWPOYEBZ-UHFFFAOYSA-N	XFZWJFGWPOYEBZ	CC(=O)CCN(CCNC(=O)OC(C)(C)C)c1nc2c(ccc(Cl)c2)o1	CC(=O)CCN(CCNC(=O)OC(C)(C)C)c1nc2c(ccc(Cl)c2)o1	1276666-10-4	1276666-10-4;tert-Butyl 2-((5-chlorobenzo[d]oxazol-2-yl)(3-oxobutyl)amino)ethylcarbamate;tert-Butyl (2-((5-chlorobenzo[d]oxazol-2-yl)(3-oxobutyl)amino)ethyl)carbamate;tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate;XFZWJFGWPOYEBZ-UHFFFAOYSA-N;SCHEMBL13838782;BBC66610;BCP16448;CS-M1400;AKOS030526055;CS-13897;FT-0736674;t-butyl{2-[(5-Chlorobenzoxazol-2-yl)-(3-oxo-butyl)-amino]ethyl}-carbamate;{2-[(5-Chloro-benzooxazol-2-yl)-(3-oxo-butyl)-amino]-ethyl}-carbamic acid tert-butyl ester;tert-Butyl(2-((5-chlorobenzo[d]oxazol-2-yl)(3-oxobutyl)amino)ethyl)carbamate	381.145534	2.9823700000000013	positive	mcescaf	pluskal_nencka_mce_5001_I10_id
LCPHLQSIFPOEEM-UHFFFAOYSA-N	LCPHLQSIFPOEEM	COc1c(OC)cc(CC(=O)N2CCC(CSCc3ccco3)CC2)cc1	COc1c(OC)cc(CC(=O)N2CCC(CSCc3ccco3)CC2)cc1	1396856-44-2	1396856-44-2;2-(3,4-dimethoxyphenyl)-1-(4-(((furan-2-ylmethyl)thio)methyl)piperidin-1-yl)ethanone;2-(3,4-dimethoxyphenyl)-1-[4-(furan-2-ylmethylsulfanylmethyl)piperidin-1-yl]ethanone;2-(3,4-dimethoxyphenyl)-1-[4-({[(furan-2-yl)methyl]sulfanyl}methyl)piperidin-1-yl]ethan-1-one;AKOS024552606;VU0546225-1;F6374-5446;Row92212	389.166079	2.9770600000000016	positive	mcescaf	pluskal_nencka_mce_5001_I10_id
NVIGYQYBQHXUCW-RQZCQDPDSA-N	NVIGYQYBQHXUCW	COc1c(I)cc(C=NNC(=O)c2ccccn2)cc1	COc1c(I)cc(/C=N/NC(=O)c2ccccn2)cc1	N-[(E)-(3-iodo-4-methoxyphenyl)methylideneamino]pyridine-2-carboxamide	N-[(E)-(3-iodo-4-methoxyphenyl)methylideneamino]pyridine-2-carboxamide;SR-01000213739;SR-01000213739-1;N'-(3-iodo-4-methoxybenzylidene)-2-pyridinecarbohydrazide;Row114868	380.997425	1.88687	positive	mcescaf	pluskal_nencka_mce_5001_I10_id
GHMMMPFXCQHEHS-KEBDBYFISA-N	GHMMMPFXCQHEHS	COc1cc2c(cc1C=NNC(N)=S)oc(C)c2-c1ccccc1	COc1cc2c(cc1/C=N/NC(N)=S)oc(C)c2-c1ccccc1	MLS001178516	MLS001178516;5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-carbaldehyde thiosemicarbazone;SMR000476356;cid_900047;SCHEMBL4332883;CHEMBL3196728;BDBM66693;[(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea;AH-262/34339009;[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea;[(5-methoxy-2-methyl-3-phenyl-6-benzofuranyl)methylideneamino]thiourea;[(5-methoxy-2-methyl-3-phenyl-benzofuran-6-yl)methyleneamino]thiourea;1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea;Row134882	339.104148	2.203650000000001	positive	mcescaf	pluskal_nencka_mce_5001_I10_id
IBJNJYFZUDTMHJ-UHFFFAOYSA-N	IBJNJYFZUDTMHJ	O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2nc(C(F)(F)F)ccc2)CC1	O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2nc(C(F)(F)F)ccc2)CC1	AKOS040696089	AKOS040696089;Row60966	421.17256	2.2020600000000004	positive	mcescaf	pluskal_nencka_mce_5001_I10_id
RNLCKDPBTKYTQP-UHFFFAOYSA-N	RNLCKDPBTKYTQP	Cc1cc(C)cc(OCC(=O)N2CCCCC2CCN2CCOCC2)c1	Cc1cc(C)cc(OCC(=O)N2CCCCC2CCN2CCOCC2)c1	STL209392	STL209392;AKOS001902284;AKOS016329656;4-(2-{1-[(3,5-dimethylphenoxy)acetyl]-2-piperidinyl}ethyl)morpholine;2-(3,5-dimethylphenoxy)-1-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone;2-(3,5-DIMETHYLPHENOXY)-1-{2-[2-(MORPHOLIN-4-YL)ETHYL]PIPERIDIN-1-YL}ETHAN-1-ONE;2-(3,5-dimethylphenoxy)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone;Row235085	360.241293	2.21381	positive	mcescaf	pluskal_nencka_mce_5001_I10_id
TWKOJBXTGXHLQG-UHFFFAOYSA-N	TWKOJBXTGXHLQG	Cn1cccc1-c1cc(C(F)(F)F)nc(NC(N)=S)n1	Cn1cccc1-c1cc(C(F)(F)F)nc(NC(N)=S)n1	6-(1-Methylpyrrol-2-yl)-2-thioureido-4-(trifluoromethyl)pyrimidine	6-(1-Methylpyrrol-2-yl)-2-thioureido-4-(trifluoromethyl)pyrimidine;1845698-48-7;Thiourea, N-[4-(1-methyl-1H-pyrrol-2-yl)-6-(trifluoromethyl)-2-pyrimidinyl]-;[4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea;DTXSID401141700;BBL104087;MFCD16614707;STL557902;AKOS025212758;MS-20785;AU-004/43508278;1-[4-(1-methyl-1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea;N-[4-(1-methyl-1H-pyrrol-2-yl)-6-(trifluoromethyl)-2-pyrimidinyl]thiourea;Row239507	301.060901	1.34106	positive	mcescaf	pluskal_nencka_mce_5001_I11_id
FWHPDCOFHWSWRH-UHFFFAOYSA-N	FWHPDCOFHWSWRH	CC(C)(C)C1CCc2c(C1)sc(NC(=O)c1cccs1)n2	CC(C)(C)C1CCc2c(C1)sc(NC(=O)c1cccs1)n2	N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide	N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;STL204022;AKOS001894217;AKOS016325112;CCG-153548;Row234596	320.101705	4.0631600000000025	negative	mcescaf	pluskal_nencka_mce_5001_I11_id
XHEGJLDBSRAVKS-UHFFFAOYSA-N	XHEGJLDBSRAVKS	CC(C)CSc1nc(O)cc(=O)n1-c1ccc(Br)cc1	CC(C)CSc1nc(O)cc(=O)n1-c1ccc(Br)cc1	AKOS015952397	AKOS015952397;AJ-292/41294992;3-(4-bromophenyl)-6-hydroxy-2-(isobutylsulfanyl)pyrimidin-4(3H)-one;Row141033	354.003761	3.588160000000002	both	mcescaf	pluskal_nencka_mce_5001_I11_id
LSDZXEJZIYIEDZ-UHFFFAOYSA-N	LSDZXEJZIYIEDZ	CCOc1nc2c(c(-c3ccccc3)c1C#N)c1c(s2)c(Cl)ncn1	CCOc1nc2c(c(-c3ccccc3)c1C#N)c1c(s2)c(Cl)ncn1	4-chloro-7-ethoxy-9-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidine-8-carbonitrile	4-chloro-7-ethoxy-9-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidine-8-carbonitrile;AP-427/40954782;6-chloro-11-ethoxy-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile;Row218246	366.03421	3.0763000000000016	missing	mcescaf	pluskal_nencka_mce_5001_I11_id
FMNDPFCKXGYZTH-UHFFFAOYSA-N	FMNDPFCKXGYZTH	CCOC(=O)c1c(CSc2ccccn2)n(C)c2cc(Br)c(O)cc12	CCOC(=O)c1c(CSc2ccccn2)n(C)c2cc(Br)c(O)cc12	ethyl 6-bromo-5-hydroxy-1-methyl-2-[(pyridin-2-ylsulfanyl)methyl]-1H-indole-3-carboxylate	ethyl 6-bromo-5-hydroxy-1-methyl-2-[(pyridin-2-ylsulfanyl)methyl]-1H-indole-3-carboxylate;ethyl 6-bromo-5-hydroxy-1-methyl-2-(pyridin-2-ylsulfanylmethyl)indole-3-carboxylate;141599-36-2;ChemDiv1_010536;Oprea1_524349;Oprea1_711367;HMS616O20;HMS3429G06;STK034330;AKOS001653974;CCG-112318;WAY-321641;AH-262/31840051;SR-01000496942;SR-01000496942-1;ethyl 6-bromo-5-hydroxy-1-methyl-2-(pyridin-2-ylthiomethyl)-1 h -indole-3-carboxylate;ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-pyridinylsulfanyl)methyl]-1H-indole-3-carboxylate;Row134774	420.014326	3.402140000000002	positive	mcescaf	pluskal_nencka_mce_5001_I11_id
PHQMUOIUUGXQDU-UHFFFAOYSA-N	PHQMUOIUUGXQDU	CC1(C)CN(c2ccccc2)C(=O)C1OC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O	CC1(C)CN(c2ccccc2)C(=O)C1OC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O	4,4-dimethyl-2-oxo-1-phenyl-3-pyrrolidinyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate	4,4-dimethyl-2-oxo-1-phenyl-3-pyrrolidinyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate;(4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate;AN-907/40848041;Row189617	482.184172	3.333960000000002	positive	mcescaf	pluskal_nencka_mce_5001_I11_id
TZEFKDRNXZMXDR-UDWIEESQSA-N	TZEFKDRNXZMXDR	CCc1ccc(C(C)=NNC(=O)C(C)Oc2c(C)cc(Cl)cc2)s1	CCc1ccc(/C(C)=N/NC(=O)C(C)Oc2c(C)cc(Cl)cc2)s1	2-(4-chloro-2-methylphenoxy)-N'-[(1E)-1-(5-ethylthiophen-2-yl)ethylidene]propanehydrazide	2-(4-chloro-2-methylphenoxy)-N'-[(1E)-1-(5-ethylthiophen-2-yl)ethylidene]propanehydrazide;2-(4-chloro-2-methylphenoxy)-N'-[1-(5-ethyl-2-thienyl)ethylidene]propanohydrazide;STK435569;AKOS003298312;AKOS022165693;AK-968/40352125;2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(5-ethylthiophen-2-yl)ethylideneamino]propanamide;Row157626	364.101227	3.953480000000003	positive	mcescaf	pluskal_nencka_mce_5001_I11_id
PUPXBENOWUVHGU-UHFFFAOYSA-N	PUPXBENOWUVHGU	CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O	CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O	1070807-22-5	1070807-22-5;6-(2-(2,6-dimethylmorpholino)-2-oxoethyl)-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one;6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-3-ethyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one;AKOS024493982;VU0632778-1;F5060-0214;6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one;Row67062	320.159688	0.1151699999999995	both	mcescaf	pluskal_nencka_mce_5001_I11_id
WQNGGNHCCPFEBA-UHFFFAOYSA-N	WQNGGNHCCPFEBA	CC1(C)CC(=O)c2c(C1)oc1c2cc(NS(=O)(=O)c2c3ncccc3ccc2)cc1	CC1(C)CC(=O)c2c(C1)oc1c2cc(NS(=O)(=O)c2c3ncccc3ccc2)cc1	N-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-8-quinolinesulfonamide	N-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-8-quinolinesulfonamide;CBKinase1_006608;CBKinase1_019008;MLS000693497;CHEMBL1431002;HMS2653J08;MFCD05989033;AKOS001680272;N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)quinoline-8-sulfonamide;SMR000300047;AQ-390/42708554;SR-01000275381;SR-01000275381-1;BRD-K17298270-001-01-7;Row231044	420.114378	3.482020000000002	positive	mcescaf	pluskal_nencka_mce_5001_I12_id
KTLWRRNUKXYRKQ-UHFFFAOYSA-N	KTLWRRNUKXYRKQ	COc1ccccc1-c1noc(CCc2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)n1	COc1ccccc1-c1noc(CCc2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)n1	1-BENZYL-4-(3-{2-[3-(2-METHOXYPHENYL)-1,2,4-OXADIAZOL-5-YL]ETHYL}-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-6-YL)PIPERAZINE	1-BENZYL-4-(3-{2-[3-(2-METHOXYPHENYL)-1,2,4-OXADIAZOL-5-YL]ETHYL}-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-6-YL)PIPERAZINE;HMS3546J15;AKOS005037560	496.233522	1.6889199999999995	positive	mcescaf	pluskal_nencka_mce_5001_I12_id
KPNCBVJRFNNZAY-UHFFFAOYSA-N	KPNCBVJRFNNZAY	N#Cc1c(SCC(=O)N2CCCC2C(=O)O)nc(-c2ccccc2)cc1-c1ccc(F)cc1	N#Cc1c(SCC(=O)N2CCCC2C(=O)O)nc(-c2ccccc2)cc1-c1ccc(F)cc1	1-({[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl}acetyl)proline	1-({[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl}acetyl)proline;AM-807/42946590;1-[2-[3-cyano-4-(4-fluorophenyl)-6-phenylpyridin-2-yl]sulfanylacetyl]pyrrolidine-2-carboxylic acid;Row164648	461.120941	3.6713200000000015	both	mcescaf	pluskal_nencka_mce_5001_I12_id
VMPLCHBRJJWZJE-UHFFFAOYSA-N	VMPLCHBRJJWZJE	CCCCN(C)S(=O)(=O)c1c(C)n(-c2nnc(-c3ccccc3)cc2)nc1C	CCCCN(C)S(=O)(=O)c1c(C)n(-c2nnc(-c3ccccc3)cc2)nc1C	N-butyl-N,3,5-trimethyl-1-(6-phenylpyridazin-3-yl)-1H-pyrazole-4-sulfonamide	N-butyl-N,3,5-trimethyl-1-(6-phenylpyridazin-3-yl)-1H-pyrazole-4-sulfonamide;HMS3559M06;AKOS005055950	399.172896	2.5792800000000007	positive	mcescaf	pluskal_nencka_mce_5001_I12_id
WKLVYGRBGKRSCM-UHFFFAOYSA-N	WKLVYGRBGKRSCM	c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1	c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1	AKOS040696053	AKOS040696053;Row98968	314.120132	3.091750000000002	positive	mcescaf	pluskal_nencka_mce_5001_I12_id
HNQQOGINPMHIGD-UHFFFAOYSA-N	HNQQOGINPMHIGD	CCOC(=O)c1cnc(SCCN2CCCCC2)nc1N	CCOC(=O)c1cnc(SCCN2CCCCC2)nc1N	ethyl 4-amino-2-{[2-(1-piperidinyl)ethyl]sulfanyl}-5-pyrimidinecarboxylate	ethyl 4-amino-2-{[2-(1-piperidinyl)ethyl]sulfanyl}-5-pyrimidinecarboxylate;Oprea1_485878;AKOS017270799;ethyl 4-amino-2-(2-piperidin-1-ylethylsulfanyl)pyrimidine-5-carboxylate;AG-690/40813383;Row134125	310.146347	1.2701699999999998	positive	mcescaf	pluskal_nencka_mce_5001_I12_id
HGSHQNGUXYUCLL-UHFFFAOYSA-N	HGSHQNGUXYUCLL	COC(=O)c1c(S(=O)(=O)N2CCC(C(N)=O)CC2)c(-c2ccc(C)cc2)cs1	COC(=O)c1c(S(=O)(=O)N2CCC(C(N)=O)CC2)c(-c2ccc(C)cc2)cs1	methyl 3-[(4-carbamoylpiperidin-1-yl)sulfonyl]-4-(4-methylphenyl)thiophene-2-carboxylate	methyl 3-[(4-carbamoylpiperidin-1-yl)sulfonyl]-4-(4-methylphenyl)thiophene-2-carboxylate;941935-76-8;STL095663;AKOS004986047;VU0513679-1;F3222-0423;methyl 3-((4-carbamoylpiperidin-1-yl)sulfonyl)-4-(p-tolyl)thiophene-2-carboxylate	422.097014	1.79867	negative	mcescaf	pluskal_nencka_mce_5001_I12_id
KXCXXUVXXCZKDM-UHFFFAOYSA-N	KXCXXUVXXCZKDM	CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1	CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1	6-(methylsulfanyl)-N,1-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	6-(methylsulfanyl)-N,1-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;AO-476/40921621;6-methylsulfanyl-N,1-diphenylpyrazolo[3,4-d]pyrimidin-4-amine;Row203739	333.104816	2.7933400000000006	both	mcescaf	pluskal_nencka_mce_5001_I12_id
GMXYBDMQXLCOKL-UHFFFAOYSA-N	GMXYBDMQXLCOKL	Cc1ccc(NC(=O)CSc2nc(N)c3c4c(COC(C(C)C)C4)sc3n2)cc1	Cc1ccc(NC(=O)CSc2nc(N)c3c4c(COC(C(C)C)C4)sc3n2)cc1	2-{[4-amino-6-(propan-2-yl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide	2-{[4-amino-6-(propan-2-yl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide;CCG-23190;STK283436;AKOS001671927;AKOS022073206;EU-0014962;AJ-292/41342286;2-[(3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(4-methylphenyl)acetamide;2-[(4-amino-6-isopropyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide;Row141075	428.134068	2.948240000000001	both	mcescaf	pluskal_nencka_mce_5001_I13_id
VXICPOMRKBLGDX-UHFFFAOYSA-N	VXICPOMRKBLGDX	CCC(=O)N(Cc1cc2c(cc1)OCO2)C1CC(=O)N(c2ccc(Br)cc2)C1=O	CCC(=O)N(Cc1cc2c(cc1)OCO2)C1CC(=O)N(c2ccc(Br)cc2)C1=O	N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]propanamide	N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]propanamide;473266-79-4;Cambridge id 6046318;Oprea1_594648;AK-968/15364079;STK061598;AKOS005388021;N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-bromophenyl)-2,5-dioxo-3-pyrrolidinyl]propanamide;N-(1,3-BENZODIOXOL-5-YLMETHYL)-N-[1-(4-BROMOPHENYL)-2,5-DIOXOTETRAHYDRO-1H-PYRROL-3-YL]PROPANAMIDE;Row155433	458.047734	1.88836	missing	mcescaf	pluskal_nencka_mce_5001_I13_id
AOQHPIGHSOOGCX-UHFFFAOYSA-N	AOQHPIGHSOOGCX	CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	Oprea1_822611	Oprea1_822611;STL303934;AKOS001775714;CCG-124930;8-BUTYL-6-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]-3,3-DIMETHYL-1H,3H,4H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE;8-butyl-6-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile	422.231791	3.048420000000002	positive	mcescaf	pluskal_nencka_mce_5001_I13_id
AATRFIAYPGUYMW-UHFFFAOYSA-N	AATRFIAYPGUYMW	CCOC(=O)c1c(N)[nH]c2cc(-c3c(C)onc3C)c(OC)cc12	CCOC(=O)c1c(N)[nH]c2cc(-c3c(C)onc3C)c(OC)cc12	Ethyl 2-amino-6-(3,5-dimethylisoxazol-4-yl)-5-methoxy-1H-indole-3-carboxylate	Ethyl 2-amino-6-(3,5-dimethylisoxazol-4-yl)-5-methoxy-1H-indole-3-carboxylate;1627721-54-3;SCHEMBL16156514;TQR0507;CQC72154;AKOS032946485;CS-16499;CS-0098977;D75980;Ethyl2-amino-6-(3,5-dimethylisoxazol-4-yl)-5-methoxy-1H-indole-3-carboxylate	329.137556	1.3916500000000005	both	mcescaf	pluskal_nencka_mce_5001_I13_id
WXSMXQOHUOIUAK-UHFFFAOYSA-N	WXSMXQOHUOIUAK	Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nccs2)c(C)c1	Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nccs2)c(C)c1	2-[(1-Mesityl-1H-tetraazol-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide	2-[(1-Mesityl-1H-tetraazol-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide;WXSMXQOHUOIUAK-UHFFFAOYSA-N;Oprea1_046860;Oprea1_429225;STK742794;AKOS001748033;N-(1,3-thiazol-2-yl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide;AG-205/40650541;SR-01000533379;SR-01000533379-1;2-[(1-Mesityl-1H-tetraazol-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide #;N-(1,3-thiazol-2-yl)-2-{[1-(2,4,6-trimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide;N-Thiazol-2-yl-2-[1-(2,4,6-trimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide;N-(1,3-THIAZOL-2-YL)-2-{[1-(2,4,6-TRIMETHYLPHENYL)-1H-1,2,3,4-TETRAZOL-5-YL]SULFANYL}ACETAMIDE;Row118707	360.082701	1.9321	both	mcescaf	pluskal_nencka_mce_5001_I13_id
JYXZYEGEBVTEQA-UHFFFAOYSA-N	JYXZYEGEBVTEQA	CC(=O)OCCc1c(C)c2c(oc1=O)c1ccccc1[nH]c2=O	CC(=O)OCCc1c(C)c2c(oc1=O)c1ccccc1[nH]c2=O	AE-406/41056938	AE-406/41056938;2-(4-methyl-2,5-dioxo-5,6-dihydro-2H-pyrano[3,2-c]quinolin-3-yl)ethyl acetate;Row105630	313.095023	2.882040000000001	negative	mcescaf	pluskal_nencka_mce_5001_I13_id
OVKIFOJAZYPSMP-UHFFFAOYSA-N	OVKIFOJAZYPSMP	N#CC1C(=O)Nc2c(c(=O)[nH]c(=S)[nH]2)C1c1cccs1	N#CC1C(=O)Nc2c(c(=O)[nH]c(=S)[nH]2)C1c1cccs1	AN-584/43492671	AN-584/43492671;4,7-dioxo-5-(2-thienyl)-2-thioxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidine-6-carbonitrile;Row182881	304.008867	2.12763	negative	mcescaf	pluskal_nencka_mce_5001_I13_id
KHUMSCRJQXCMFD-KKUMJFAQSA-N	KHUMSCRJQXCMFD	O=C(c1cc2c(CCCC2)s1)N1CC2CC1CC2NS(=O)(=O)c1cccs1	O=C(c1cc2c(CCCC2)s1)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1cccs1	N-[2-(4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-2-CARBONYL)-2-AZABICYCLO[2.2.1]HEPTAN-5-YL]THIOPHENE-2-SULFONAMIDE	N-[2-(4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-2-CARBONYL)-2-AZABICYCLO[2.2.1]HEPTAN-5-YL]THIOPHENE-2-SULFONAMIDE;AKOS024448774	422.079256	2.9977600000000013	negative	mcescaf	pluskal_nencka_mce_5001_I13_id
OOIQFXBBQWUFNB-UHFFFAOYSA-N	OOIQFXBBQWUFNB	Cc1cc(OCCSc2nc(N)cc(N)n2)c(C(C)C)cc1	Cc1cc(OCCSc2nc(N)cc(N)n2)c(C(C)C)cc1	6-amino-2-{[2-(2-isopropyl-5-methylphenoxy)ethyl]sulfanyl}-4-pyrimidinylamine	6-amino-2-{[2-(2-isopropyl-5-methylphenoxy)ethyl]sulfanyl}-4-pyrimidinylamine;CBKinase1_007123;CBKinase1_019523;2-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine;AKOS003573648;AR-422/43115158;BRD-K89566100-001-01-6;Row232832	318.151432	1.80286	positive	mcescaf	pluskal_nencka_mce_5001_I14_id
BFJXOMJAHMJFPO-UHFFFAOYSA-N	BFJXOMJAHMJFPO	Cc1nn2SC(Nc3c(Cl)ccc(Cl)c3)Nc2c1	Cc1nn2SC(Nc3c(Cl)ccc(Cl)c3)Nc2c1	N-(2,5-dichlorophenyl)-6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-amine	N-(2,5-dichlorophenyl)-6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-amine;MLS-0086934.0001;N-(2,5-dichlorophenyl)-6-methyl-2,5-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-amine;MLS000548956;CHEMBL1575600;BDBM46604;cid_5293708;HMS2403O24;STK723168;AKOS005524727;SMR000115742;AQ-090/41768896;(2,5-dichlorophenyl)-(6-methyl-2,5-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amine;N-(2,5-DICHLOROPHENYL)-N-(6-METHYL-1,2-DIHYDROPYRAZOLO[1,5-B][1,2,4]THIADIAZOL-2-YL)AMINE;N-[2,5-bis(chloranyl)phenyl]-6-methyl-2,5-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-amine;Row229524	300.000323	2.9998900000000006	both	mcescaf	pluskal_nencka_mce_5001_I14_id
BUUJMMYEBTVSHQ-UHFFFAOYSA-N	BUUJMMYEBTVSHQ	OC(c1cc2ccccc2s1)c1c(F)ccc(Br)c1	OC(c1cc2ccccc2s1)c1c(F)ccc(Br)c1	benzo[b]thiophen-2-yl(5-bromo-2-fluorophenyl)methanol	benzo[b]thiophen-2-yl(5-bromo-2-fluorophenyl)methanol;1034305-11-7;1-benzothiophen-2-yl-(5-bromo-2-fluorophenyl)methanol;alpha-(5-Bromo-2-fluorophenyl)benzothiophene-2-methanol;MFCD28347651;C15H10BrFOS;1-benzothien-2-yl(5-bromo-2-fluorophenyl)methanol;SCHEMBL3299694;BUUJMMYEBTVSHQ-UHFFFAOYSA-N;BCP14603;CS-M2883;AKOS026674076;DS-9959;AC-31711;SY116156;F11885;Benzo[b]thiophene-2-Methanol, -(5-broMo-2-fluorophenyl)-;Benzo[b]thiophene-2-Methanol, alpha-(5-broMo-2-fluorophenyl)-	335.961976	4.346760000000002	missing	mcescaf	pluskal_nencka_mce_5001_I14_id
GVMORENYQVGDRD-MUFRIFMGSA-N	GVMORENYQVGDRD	Cc1cc2c(cc1)occ(C=NNC(=O)COc1ccccc1-c1ccnn1-c1ccccc1)c2=O	Cc1cc2c(cc1)occ(/C=N/NC(=O)COc1ccccc1-c1ccnn1-c1ccccc1)c2=O	Row189485	Row189485	478.164105	3.8128300000000026	positive	mcescaf	pluskal_nencka_mce_5001_I14_id
DQGWAEDXKMUQIH-UHFFFAOYSA-N	DQGWAEDXKMUQIH	CCOC(=O)CC1(NC(=O)N2CCc3c(C2)[nH]c(-c2ccccc2)nc3=O)CCCCC1	CCOC(=O)CC1(NC(=O)N2CCc3c(C2)[nH]c(-c2ccccc2)nc3=O)CCCCC1	ETHYL 2-[1-({4-OXO-2-PHENYL-1H,4H,5H,6H,7H,8H-PYRIDO[3,4-D]PYRIMIDINE-7-CARBONYL}AMINO)CYCLOHEXYL]ACETATE	ETHYL 2-[1-({4-OXO-2-PHENYL-1H,4H,5H,6H,7H,8H-PYRIDO[3,4-D]PYRIMIDINE-7-CARBONYL}AMINO)CYCLOHEXYL]ACETATE;AKOS024447822;NCGC00439979-01	438.226705	3.571150000000003	both	mcescaf	pluskal_nencka_mce_5001_I14_id
ACVHCNQDPAFJCU-UHFFFAOYSA-N	ACVHCNQDPAFJCU	S=C1N(CN2CCOCC2)CCN1CN1CCOCC1	S=C1N(CN2CCOCC2)CCN1CN1CCOCC1	1600-66-4	1600-66-4;1,3-Bis-morpholin-4-ylmethyl-imidazolidine-2-thione;1,3-bis(morpholin-4-ylmethyl)imidazolidine-2-thione;1,3-bis(morpholinomethyl)imidazolidine-2-thione;1,3-bis(4-morpholinylmethyl)-2-imidazolidinethione;2-Imidazolidinethione, 1,3-bis(4-morpholinylmethyl)-;1,3-bis[(morpholin-4-yl)methyl]imidazolidine-2-thione;NSC47863;Oprea1_362002;SCHEMBL3589346;DTXSID90286816;HMS1674G17;NSC-47863;AKOS000511640;AH-034/32855034;BRD-K39191128-001-02-0;F0347-0858;Row134625	300.161997	-0.5316999999999981	missing	mcescaf	pluskal_nencka_mce_5001_I14_id
HQQJQLXDBBQTQW-UHFFFAOYSA-N	HQQJQLXDBBQTQW	O=C(NCCc1ccc(O)cc1)c1cc2c(cc1)nc(C(F)(F)F)[nH]2	O=C(NCCc1ccc(O)cc1)c1cc2c(cc1)nc(C(F)(F)F)[nH]2	N-[2-(4-hydroxyphenyl)ethyl]-2-(trifluoromethyl)-1H-benzimidazole-6-carboxamide	N-[2-(4-hydroxyphenyl)ethyl]-2-(trifluoromethyl)-1H-benzimidazole-6-carboxamide;EiM08-39697;STL476856;AKOS027473066;N-[2-(4-hydroxyphenyl)ethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide;Row194236	349.103811	2.20484	both	mcescaf	pluskal_nencka_mce_5001_I14_id
OIMHHHIYELHRPO-UHFFFAOYSA-N	OIMHHHIYELHRPO	O=C(Cn1ccnc1)NCc1nnc2cc(C(F)(F)F)ccn12	O=C(Cn1ccnc1)NCc1nnc2cc(C(F)(F)F)ccn12	2034373-68-5	2034373-68-5;2-(1H-imidazol-1-yl)-N-((7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)acetamide;2-(1H-imidazol-1-yl)-N-{[7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}acetamide;AKOS025328156;F6524-5752;2-imidazol-1-yl-N-[[7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide;Row66518	324.094644	0.9373699999999996	both	mcescaf	pluskal_nencka_mce_5001_I14_id
XLPPKGGUHHNHOC-UHFFFAOYSA-N	XLPPKGGUHHNHOC	CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12	CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12	Row194891	Row194891	353.160023	0.5830699999999993	both	mcescaf	pluskal_nencka_mce_5001_I15_id
HCEOBGUNTZPXLG-UHFFFAOYSA-N	HCEOBGUNTZPXLG	Cc1csc(NC(=O)C2=C(O)c3c(cc(Cl)s3)S(=O)(=O)N2C)n1	Cc1csc(NC(=O)C2=C(O)c3c(cc(Cl)s3)S(=O)(=O)N2C)n1	AKOS000278876	AKOS000278876;AU-059/43521850;6-chloro-4-hydroxy-2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide;Row239806	390.952196	2.06778	both	mcescaf	pluskal_nencka_mce_5001_I15_id
SBPOTJSRSGXHCV-UHFFFAOYSA-N	SBPOTJSRSGXHCV	Cn1nc2CSCc2c1NC(=O)CCCC(=O)N1CCN(c2cc(Cl)ccc2)CC1	Cn1nc2CSCc2c1NC(=O)CCCC(=O)N1CCN(c2cc(Cl)ccc2)CC1	STL561277	STL561277;AKOS030523938;AO-022/43514606;5-[4-(3-chlorophenyl)-1-piperazinyl]-N-(2-methyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl)-5-oxopentanamide;5-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-methyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl)-5-oxopentanamide;5-[4-(3-CHLOROPHENYL)PIPERAZINO]-N-(2-METHYL-2,6-DIHYDRO-4H-THIENO[3,4-C]PYRAZOL-3-YL)-5-OXOPENTANAMIDE;Row194937	447.149574	2.407260000000001	both	mcescaf	pluskal_nencka_mce_5001_I15_id
QWTGVZIUYAGKCK-UHFFFAOYSA-N	QWTGVZIUYAGKCK	O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2	O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2	951896-09-6	951896-09-6;3-(5-(2,6-dichlorophenyl)furan-2-carbonyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one;F3375-0255;STK948410;AKOS002327461;AKOS016327370;VU0612808-1;11-[5-(2,6-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;3-{[5-(2,6-dichlorophenyl)furan-2-yl]carbonyl}-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one;Row75413	428.069448	5.085050000000003	positive	mcescaf	pluskal_nencka_mce_5001_I15_id
SOENAMHZJTXLPC-UHFFFAOYSA-N	SOENAMHZJTXLPC	CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1	CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1	1185059-05-5	"1185059-05-5;Row84779;2-ethyl-1-(4-(1-(p-tolyl)-1H-imidazol-2-yl)piperazin-1-yl)butan-1-one hydrochloride;""2-ethyl-1-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]butan-1-one;hydrochloride"";2-ethyl-1-{4-[1-(4-methylphenyl)-1H-imidazol-2-yl]piperazin-1-yl}butan-1-one hydrochloride;AKOS026685159;VU0634993-1;F5095-0302"	340.226312	2.6401900000000014	positive	mcescaf	pluskal_nencka_mce_5001_I15_id
QFVBCVIDAINDJL-UHFFFAOYSA-N	QFVBCVIDAINDJL	CC1CCc2c(ccc(F)c2)N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C	CC1CCc2c(ccc(F)c2)N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C	1-[(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one	1-[(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one;1005272-95-6;1-(6-FLUORO-2-METHYL-3,4-DIHYDRO-2H-QUINOLINE-1-CARBONYL)-4,7,7-TRIMETHYL-2-OXABICYCLO[2.2.1]HEPTAN-3-ONE;1-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one;MLS000662265;CHEMBL1722646;HMS2647I19;STL339434;AKOS002182394;AKOS016074866;SMR000293168;AF-399/41981312;SR-01000268993;SR-01000268993-1;Row112834	345.174022	3.1799800000000014	positive	mcescaf	pluskal_nencka_mce_5001_I15_id
ZDJFVZPHBKPSMD-UHFFFAOYSA-N	ZDJFVZPHBKPSMD	O=S(=O)(NCC(c1ccccc1)S(=O)(=O)c1cccs1)c1cccs1	O=S(=O)(NCC(c1ccccc1)S(=O)(=O)c1cccs1)c1cccs1	HMS3467D05	HMS3467D05;AKOS004933282;N-[2-PHENYL-2-(THIOPHENE-2-SULFONYL)ETHYL]THIOPHENE-2-SULFONAMIDE	412.988392	3.032370000000002	both	mcescaf	pluskal_nencka_mce_5001_I15_id
QDMLAAPMGARATI-UHFFFAOYSA-N	QDMLAAPMGARATI	NC(=O)CSc1nnc2c3c(ncn12)scc3-c1ccccc1	NC(=O)CSc1nnc2c3c(ncn12)scc3-c1ccccc1	AO-476/43417229	AO-476/43417229;2-[(12-Phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide;Row205136	341.040502	1.45274	missing	mcescaf	pluskal_nencka_mce_5001_I15_id
LGVFNYAPAORADA-UHFFFAOYSA-N	LGVFNYAPAORADA	CN(C(=O)c1nn(C2CCS(=O)(=O)C2)c(-c2cccs2)c1)C1CCS(=O)(=O)C1	CN(C(=O)c1nn(C2CCS(=O)(=O)C2)c(-c2cccs2)c1)C1CCS(=O)(=O)C1	HMS3467H03	HMS3467H03;AKOS004932923;N1-BIS(11-DIOXO-1LAMBDA6-THIOLAN-3-YL)-N-METHYL-5-(THIOPHEN-2-YL)-1H-PYRAZOLE-3-CARBOXAMIDE;N~3~,1-bis(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-methyl-5-(2-thienyl)-1H-pyrazole-3-carboxamide	443.064334	0.7955699999999999	both	mcescaf	pluskal_nencka_mce_5001_I16_id
SZSLDJXMKDHPCB-UHFFFAOYSA-N	SZSLDJXMKDHPCB	CN(C)CCOC(=O)C1c2ccccc2C=Cc2c1cccn2	CN(C)CCOC(=O)C1c2ccccc2C=Cc2c1cccn2	AM-814/41093192	AM-814/41093192;2-(dimethylamino)ethyl 5H-benzo[4,5]cyclohepta[1,2-b]pyridine-5-carboxylate;Row164796	308.152478	2.58326	positive	mcescaf	pluskal_nencka_mce_5001_I16_id
ASNSMXBMJHRYOZ-UHFFFAOYSA-N	ASNSMXBMJHRYOZ	Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc2c1	Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc2c1	5-(5-chlorothiophen-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine	5-(5-chlorothiophen-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(5-chloro-2-thienyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;STK302154;AKOS003752234;AK-968/41924534;Row162669	317.000131	3.734770000000001	positive	mcescaf	pluskal_nencka_mce_5001_I16_id
XMQGVBTYAAUUGQ-UHFFFAOYSA-N	XMQGVBTYAAUUGQ	Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1	Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1	1448058-42-1	1448058-42-1;N-(3-(benzofuran-2-yl)-3-hydroxypropyl)-3-methylbenzenesulfonamide;N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-methylbenzene-1-sulfonamide;AKOS024556391;F6416-5699;N-[3-(1-BENZOFURAN-2-YL)-3-HYDROXYPROPYL]-3-METHYLBENZENESULFONAMIDE;Row87874	345.103479	2.497370000000001	negative	mcescaf	pluskal_nencka_mce_5001_I16_id
XMUROUMWBMFEBU-UHFFFAOYSA-N	XMUROUMWBMFEBU	CS(=O)(=O)c1ccc2NC(NC(=O)CCN3C(=O)c4c(cccc4)C3=O)=[SH]c2c1	CS(=O)(=O)c1ccc2NC(NC(=O)CCN3C(=O)c4c(cccc4)C3=O)=[SH]c2c1	Row112632	Row112632	431.060963	0.5238500000000001	missing	mcescaf	pluskal_nencka_mce_5001_I16_id
TVSGZVYNTALTGJ-UHFFFAOYSA-N	TVSGZVYNTALTGJ	CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1	CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1	898462-60-7	898462-60-7;11-oxo-N-(3,3,5-trimethylcyclohexyl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-6-sulfonamide;4-oxo-N-(3,3,5-trimethylcyclohexyl)-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide;MLS001237309;CHEMBL1698695;HMS1657P17;HMS3019P07;AKOS024668187;SMR000812071;F2665-0059;11-oxo-N-(3,3,5-trimethylcyclohexyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide;Row72865	376.182064	2.41696	both	mcescaf	pluskal_nencka_mce_5001_I16_id
TZKZLTNLFNDGRT-UHFFFAOYSA-N	TZKZLTNLFNDGRT	CC(C)CC(C(=O)NCCCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O	CC(C)CC(C(=O)NCCCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O	N-[3-(1H-benzimidazol-2-yl)propyl]-4-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide	N-[3-(1H-benzimidazol-2-yl)propyl]-4-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide;STL422221;AKOS025257316;Row193860	404.221226	3.089850000000001	both	mcescaf	pluskal_nencka_mce_5001_I16_id
ZTTXKEJVIZJHPL-UHFFFAOYSA-N	ZTTXKEJVIZJHPL	Cc1cc(OCC(=O)N2CCCC(C)(C(=O)NCc3cc(F)ccc3)C2)ccc1	Cc1cc(OCC(=O)N2CCCC(C)(C(=O)NCc3cc(F)ccc3)C2)ccc1	N-[(3-FLUOROPHENYL)METHYL]-3-METHYL-1-[2-(3-METHYLPHENOXY)ACETYL]PIPERIDINE-3-CARBOXAMIDE	N-[(3-FLUOROPHENYL)METHYL]-3-METHYL-1-[2-(3-METHYLPHENOXY)ACETYL]PIPERIDINE-3-CARBOXAMIDE;AKOS021920184	398.200571	2.886190000000001	both	mcescaf	pluskal_nencka_mce_5001_I16_id
WNMLMDCKMBHRFE-UHFFFAOYSA-N	WNMLMDCKMBHRFE	O=C(CCCn1cccc1)Nc1nc(-c2c(Cl)cc3NC(=O)Cc3c2)cs1	O=C(CCCn1cccc1)Nc1nc(-c2c(Cl)cc3NC(=O)Cc3c2)cs1	N-[4-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)-1,3-thiazol-2-yl]-4-(1H-pyrrol-1-yl)butanamide	N-[4-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)-1,3-thiazol-2-yl]-4-(1H-pyrrol-1-yl)butanamide;STL569519;AKOS030523368;AO-022/43514554;Row194923	400.076074	2.9825500000000007	both	mcescaf	pluskal_nencka_mce_5001_I17_id
OSAXYETXRZISMK-UHFFFAOYSA-N	OSAXYETXRZISMK	CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C(=O)Nc3c(O)ccc(C(C)(C)C)c3)c2)cc1	CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C(=O)Nc3c(O)ccc(C(C)(C)C)c3)c2)cc1	N-(5-TERT-BUTYL-2-HYDROXYPHENYL)-1-[4-(DIETHYLSULFAMOYL)PHENYL]-1H-IMIDAZOLE-4-CARBOXAMIDE	N-(5-TERT-BUTYL-2-HYDROXYPHENYL)-1-[4-(DIETHYLSULFAMOYL)PHENYL]-1H-IMIDAZOLE-4-CARBOXAMIDE;HMS3558I21;AKOS021739013	470.198776	2.907740000000002	both	mcescaf	pluskal_nencka_mce_5001_I17_id
LZKWNMIPHABPAZ-UHFFFAOYSA-N	LZKWNMIPHABPAZ	Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccco3)=NN2C(=O)CNCCO)cc1	Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccco3)=NN2C(=O)CNCCO)cc1	1005929-40-7	1005929-40-7;1-(5-(furan-2-yl)-1'-phenyl-3'-(p-tolyl)-3,4-dihydro-1'H,2H-[3,4'-bipyrazol]-2-yl)-2-((2-hydroxyethyl)amino)ethanone;1-[5-(furan-2-yl)-3'-(4-methylphenyl)-1'-phenyl-3,4-dihydro-1'H,2H-[3,4'-bipyrazole]-2-yl]-2-[(2-hydroxyethyl)amino]ethan-1-one;STL350316;AKOS022128694;VU0513287-1;F3214-0096;1-[5-(furan-2-yl)-3'-(4-methylphenyl)-1'-phenyl-3,4-dihydro-1'H,2H-3,4'-bipyrazol-2-yl]-2-[(2-hydroxyethyl)amino]ethanone;Row103869	469.21139	2.966160000000001	positive	mcescaf	pluskal_nencka_mce_5001_I17_id
FUHILLKMLWBXMA-UHFFFAOYSA-N	FUHILLKMLWBXMA	O=C(Oc1c2cccc(OC(=O)N3CCCCC3)c2ccc1)N1CCCCC1	O=C(Oc1c2cccc(OC(=O)N3CCCCC3)c2ccc1)N1CCCCC1	5-[(piperidin-1-ylcarbonyl)oxy]-1-naphthyl piperidine-1-carboxylate	5-[(piperidin-1-ylcarbonyl)oxy]-1-naphthyl piperidine-1-carboxylate;[5-(piperidine-1-carbonyloxy)naphthalen-1-yl] piperidine-1-carboxylate;AKOS000635415;AP-124/41669642;Row210020	382.189257	3.455960000000002	positive	mcescaf	pluskal_nencka_mce_5001_I17_id
TYFFWYRBTZUIEU-UHFFFAOYSA-N	TYFFWYRBTZUIEU	COc1c(OCCCOc2c(OC)cc(N)cc2)ccc(N)c1	COc1c(OCCCOc2c(OC)cc(N)cc2)ccc(N)c1	4-[3-(4-amino-2-methoxyphenoxy)propoxy]-3-methoxyaniline	4-[3-(4-amino-2-methoxyphenoxy)propoxy]-3-methoxyaniline;TYFFWYRBTZUIEU-UHFFFAOYSA-N;STK736719;AKOS003392626;AO-080/43441951;4,4'-[propane-1,3-diylbis(oxy)]bis(3-methoxyaniline);4-[3-(4-amino-2-methoxyphenoxy)propoxy]-3-methoxyphenylamine;{4-[3-(4-amino-2-methoxyphenoxy)propoxy]-3-methoxyphenyl}amine;Benzenamine, 4-[3-(4-amino-2-methoxyphenoxy)propoxy]-3-methoxy-;Row196649	318.157957	0.1052400000000023	positive	mcescaf	pluskal_nencka_mce_5001_I17_id
XQVVZDMIKBFLOZ-MRXNPFEDSA-N	XQVVZDMIKBFLOZ	CC(NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1	C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1	173897-93-3	173897-93-3;(R)-Benzyl (1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)carbamoyl)phenyl)ethyl)carbamate;benzyl N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate;Carbamic acid, [1-[4-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)carbonyl]phenyl]ethyl]-, phenylmethyl ester, (R)- (9CI);XQVVZDMIKBFLOZ-MRXNPFEDSA-N;SCHEMBL2855659;DTXSID90477727;CS-M0042;YGA89793;AKOS016005370;(R)-benzyl(1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)carbamoyl)phenyl)ethyl)carbamate;(R)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1-benzyloxycarbonylaminoethyl)benzamide;CS-14155	414.169191	3.8294400000000017	both	mcescaf	pluskal_nencka_mce_5001_I17_id
UHKNSIYURJUFJR-UHFFFAOYSA-N	UHKNSIYURJUFJR	COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1	COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1	1-(4-methoxyphenyl)-4-(1-piperidinyl)phthalazine	1-(4-methoxyphenyl)-4-(1-piperidinyl)phthalazine;1-(4-methoxyphenyl)-4-piperidin-1-ylphthalazine;SMR000141313;MLS000533876;352326-52-4;ChemDiv1_004725;Oprea1_609506;CHEMBL1350146;BDBM77272;cid_2885308;HMS600G17;REGID_for_CID_2885308;HMS2301I20;STK002520;AKOS003664847;NCGC00294309-01;1-(4-methoxyphenyl)-4-piperidino-phthalazine;AB00527539-08;1-(4-methoxyphenyl)-4-piperidin-1-yl-phthalazine;AG-205/14194006;SR-01000441402;1-(4-methoxyphenyl)-4-(piperidin-1-yl)phthalazine;1-(4-METHOXYPHENYL)-4-PIPERIDINOPHTHALAZINE;SR-01000441402-1;Row116099	319.168462	2.644240000000001	positive	mcescaf	pluskal_nencka_mce_5001_I17_id
MCSIIGGVUUVOCP-UHFFFAOYSA-N	MCSIIGGVUUVOCP	O=C1c2c(C(=O)N1c1ccccc1Cl)n1nc(-c3cccs3)c(=O)nc1s2	O=C1c2c(C(=O)N1c1ccccc1Cl)n1nc(-c3cccs3)c(=O)nc1s2	Oprea1_355534	Oprea1_355534;AKOS002388680;4-(2-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione;7-(2-chlorophenyl)-2-(2-thienyl)-3H,6H-pyrrolo[3',4':4,5][1,3]thiazolo[3,2-b][1,2,4]triazine-3,6,8(7H)-trione;Row234770	413.96481	3.1491300000000013	missing	mcescaf	pluskal_nencka_mce_5001_I17_id
OEENWGJJSQGRID-UHFFFAOYSA-N	OEENWGJJSQGRID	COc1cc2c(cc1)CN(CN1CCc3c(ccc(OC)c3)C1)CC2	COc1cc2c(cc1)CN(CN1CCc3c(ccc(OC)c3)C1)CC2	942150-85-8	942150-85-8;Bis(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methane;ISOQUINOLINE, 2,2'-METHYLENEBIS[1,2,3,4-TETRAHYDRO-6-METHOXY-;6-methoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline;SCHEMBL915006;DTXSID80635071;OEENWGJJSQGRID-UHFFFAOYSA-N;CS-M3355;AKOS037650559;CS-14973;2,2'-Methylenebis(6-methoxy-1,2,3,4-tetrahydroisoquinoline)	338.199428	1.93404	missing	mcescaf	pluskal_nencka_mce_5001_I18_id
PRYKQECMRQXSCR-DHRITJCHSA-N	PRYKQECMRQXSCR	Cc1cc(C=NNC(=O)c2ccncc2)c(C)n1-c1c(C#N)c2c(CCCC2)s1	Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1c(C#N)c2c(CCCC2)s1	N'-{[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}isonicotinohydrazide	N'-{[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}isonicotinohydrazide;N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide;AO-081/15384012;Row196912	403.146681	3.492040000000002	both	mcescaf	pluskal_nencka_mce_5001_I18_id
VWGWIYWIQHZSBU-VXLYETTFSA-N	VWGWIYWIQHZSBU	CC1(C)CC(=O)CC(=NNC(=O)c2c(Cl)c3ccccc3s2)C1	CC1(C)CC(=O)C/C(=N\NC(=O)c2c(Cl)c3ccccc3s2)C1	3-chloro-N'-(3,3-dimethyl-5-oxocyclohexylidene)-1-benzo[b]thiophene-2-carbohydrazide	3-chloro-N'-(3,3-dimethyl-5-oxocyclohexylidene)-1-benzo[b]thiophene-2-carbohydrazide;3-Chloro-N'-[(1Z)-3,3-dimethyl-5-oxocyclohexylidene]-1-benzothiophene-2-carbohydrazide;VWGWIYWIQHZSBU-VXLYETTFSA-N;CHEMBL2094803;DNDI1417566;STK015470;AKOS000487242;3-chloro-N'-(3,3-dimethyl-5-oxocyclohexylidene)-1-benzothiophene-2-carbohydrazide;AN-329/40543555;3-Chloro-N'-[(1Z)-3,3-dimethyl-5-oxocyclohexylidene]-1-benzothiophene-2-carbohydrazide #;3-chloro-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-1-benzothiophene-2-carboxamide;Benzothiophene-2-carbohydrazide, 3-chloro-N2-(5,5-dimethyl-3-oxocyclohexylidene)-;Row168669	348.069926	3.9365700000000032	missing	mcescaf	pluskal_nencka_mce_5001_I18_id
ULKOYGDBYOLXHY-UHFFFAOYSA-N	ULKOYGDBYOLXHY	S=c1oc2ccccc2n1CNc1ccc(Br)cc1	S=c1oc2ccccc2n1CNc1ccc(Br)cc1	3-[(4-bromoanilino)methyl]-1,3-benzoxazole-2(3H)-thione	3-[(4-bromoanilino)methyl]-1,3-benzoxazole-2(3H)-thione;Oprea1_177768;3-[(4-bromoanilino)methyl]-1,3-benzoxazole-2-thione;STK673212;AKOS005593175;AG-205/34695033;3-{[(4-bromophenyl)amino]methyl}-1,3-benzoxazole-2(3H)-thione;Row117158	333.977546	3.986860000000002	missing	mcescaf	pluskal_nencka_mce_5001_I18_id
NHFAPEWCRLXKFE-UHFFFAOYSA-N	NHFAPEWCRLXKFE	Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1	Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1	1'-{[2,5-dimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-3-yl]sulfonyl}-1,4'-bipiperidine	1'-{[2,5-dimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-3-yl]sulfonyl}-1,4'-bipiperidine;HMS3561K21;AKOS021882401;BRD-K36429922-001-01-7	407.199111	1.9767999999999992	both	mcescaf	pluskal_nencka_mce_5001_I18_id
DQSUOTIYKFGXFR-UHFFFAOYSA-N	DQSUOTIYKFGXFR	O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1	O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1	STL569189	STL569189;AKOS032426641;AO-022/43514678;N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(1H-pyrrol-1-yl)-3-(3-thienyl)propanamide;N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(1H-pyrrol-1-yl)-3-(thiophen-3-yl)propanamide;Row194976	393.125946	2.843560000000001	both	mcescaf	pluskal_nencka_mce_5001_I18_id
GTOZLSBCFMDWIZ-UHFFFAOYSA-N	GTOZLSBCFMDWIZ	COC(=O)CSc1nc2ccccc2c(N2CCOCC2)n1	COC(=O)CSc1nc2ccccc2c(N2CCOCC2)n1	AN-584/43492662	AN-584/43492662;methyl {[4-(4-morpholinyl)-2-quinazolinyl]sulfanyl}acetate;Row182876	319.099062	0.8144599999999997	positive	mcescaf	pluskal_nencka_mce_5001_I18_id
VJDWKGRBTDUYPZ-UHFFFAOYSA-N	VJDWKGRBTDUYPZ	O=c1[nH]n2c(=O)c3c(CCCC3)[nH]c2c1Cc1cc(Br)ccc1	O=c1[nH]n2c(=O)c3c(CCCC3)[nH]c2c1Cc1cc(Br)ccc1	AO-476/43305892	AO-476/43305892;3-(3-bromobenzyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2,9(1H,4H)-dione;Row204272	373.042589	3.914730000000002	both	mcescaf	pluskal_nencka_mce_5001_I18_id
ZBWDPHYMTBHZDB-UHFFFAOYSA-N	ZBWDPHYMTBHZDB	O=C(NCCN1CCCCC1)c1cn2cc(Cl)ccc2n1	O=C(NCCN1CCCCC1)c1cn2cc(Cl)ccc2n1	6-CHLORO-N-[2-(PIPERIDIN-1-YL)ETHYL]IMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE	6-CHLORO-N-[2-(PIPERIDIN-1-YL)ETHYL]IMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE;AKOS024444916	306.124739	1.93448	positive	mcescaf	pluskal_nencka_mce_5001_I19_id
RDOOBGMFVQFWFE-UHFFFAOYSA-N	RDOOBGMFVQFWFE	O=C(NC1CCCc2ccccc21)c1ccc(-n2nc(N3CCCC3)ccc2=O)cc1	O=C(NC1CCCc2ccccc21)c1ccc(-n2nc(N3CCCC3)ccc2=O)cc1	4-[6-OXO-3-(PYRROLIDIN-1-YL)-1,6-DIHYDROPYRIDAZIN-1-YL]-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)BENZAMIDE	4-[6-OXO-3-(PYRROLIDIN-1-YL)-1,6-DIHYDROPYRIDAZIN-1-YL]-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)BENZAMIDE;AKOS005040752	414.205576	3.805240000000003	positive	mcescaf	pluskal_nencka_mce_5001_I19_id
CUSBPCYPCUDPSC-UHFFFAOYSA-N	CUSBPCYPCUDPSC	Cc1cn2c(=O)cc(N3CCOCC3)nc2c(Br)c1	Cc1cn2c(=O)cc(N3CCOCC3)nc2c(Br)c1	351002-16-9	351002-16-9;9-bromo-7-methyl-2-morpholino-4H-pyrido[1,2-a]pyrimidin-4-one;9-BROMO-7-METHYL-2-(4-MORPHOLINYL)-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE;9-bromo-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one;MFCD11113210;9-Bromo-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one;SCHEMBL3201554;DTXSID10635084;CUSBPCYPCUDPSC-UHFFFAOYSA-N;BPA00216;CS-M0108;9-Bromo-7-methyl-2-morpholin-4-yl-4H-pyrido[1,2-a]pyrimidin-4-one;AKOS016011349;PB28246;4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE, 9-BROMO-7-METHYL-2-(4-MORPHOLINYL)-;AS-50785;SY322440;FT-0733448;P11093	323.026939	1.85238	positive	mcescaf	pluskal_nencka_mce_5001_I19_id
ODTVTKNTHDWUIX-UHFFFAOYSA-N	ODTVTKNTHDWUIX	CC1=C(C(=O)Nc2cccc(C)n2)C(c2cscc2)C2=C(CCCC2=O)N1	CC1=C(C(=O)Nc2cccc(C)n2)C(c2cscc2)C2=C(CCCC2=O)N1	2-METHYL-N-(6-METHYLPYRIDIN-2-YL)-5-OXO-4-(THIOPHEN-3-YL)-1,4,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE	2-METHYL-N-(6-METHYLPYRIDIN-2-YL)-5-OXO-4-(THIOPHEN-3-YL)-1,4,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE;ChemDiv3_002120;Oprea1_577367;Oprea1_651136;HMS1479A08;MFCD02953039;AKOS001648961;2-methyl-N-(6-methylpyridin-2-yl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;EU-0008061;SR-01000461332;SR-01000461332-1;BRD-A06090337-001-01-4;2-methyl-N-(6-methylpyridin-2-yl)-5-oxo-4-thien-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide;Row189904	379.135448	3.568090000000001	both	mcescaf	pluskal_nencka_mce_5001_I19_id
FOWOXTXBUHQNKH-UHFFFAOYSA-N	FOWOXTXBUHQNKH	CN1CCN(CC#CCOC2CCN(Cc3cn4ccccc4n3)CC2)CC1	CN1CCN(CC#CCOC2CCN(Cc3cn4ccccc4n3)CC2)CC1	2415601-79-3	2415601-79-3;2-[[4-[4-(4-Methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]imidazo[1,2-a]pyridine;1-(4-{[1-({imidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-yl]oxy}but-2-yn-1-yl)-4-methylpiperazine;AKOS040706272;2-((4-((4-(4-Methylpiperazin-1-yl)but-2-yn-1-yl)oxy)piperidin-1-yl)methyl)imidazo[1,2-a]pyridine;Row94483	381.252861	1.297180000000001	missing	mcescaf	pluskal_nencka_mce_5001_I19_id
HLFMMWPCGGOWJR-UHFFFAOYSA-N	HLFMMWPCGGOWJR	CC(O)c1c(Sc2ccccc2CN2CCN(C)CC2)ccc(Cl)c1	CC(O)c1c(Sc2ccccc2CN2CCN(C)CC2)ccc(Cl)c1	1-[5-chloro-2-({2-[(4-methyl-1-piperazinyl)methyl]phenyl}sulfanyl)phenyl]ethanol	1-[5-chloro-2-({2-[(4-methyl-1-piperazinyl)methyl]phenyl}sulfanyl)phenyl]ethanol;Oprea1_693592;AKOS005065910;1-[5-chloro-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]ethanol;AE-641/30157027;Row107312	376.137612	3.9664600000000014	positive	mcescaf	pluskal_nencka_mce_5001_I19_id
RXUPIALIRUBWCZ-UHFFFAOYSA-N	RXUPIALIRUBWCZ	Cc1cc(C)cc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)c1	Cc1cc(C)cc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)c1	N-(3,5-DIMETHYLPHENYL)-2-[4-(MORPHOLIN-4-YL)PHENYL]IMIDAZO[1,2-A]PYRAZIN-3-AMINE	N-(3,5-DIMETHYLPHENYL)-2-[4-(MORPHOLIN-4-YL)PHENYL]IMIDAZO[1,2-A]PYRAZIN-3-AMINE;AKOS021897904	399.20591	2.747860000000001	both	mcescaf	pluskal_nencka_mce_5001_I19_id
OKRPZBFXHIZQSO-UHFFFAOYSA-N	OKRPZBFXHIZQSO	O=C(Nc1cnccc1)NC1CC(=O)N(c2ccc(Cl)cc2)C1	O=C(Nc1cnccc1)NC1CC(=O)N(c2ccc(Cl)cc2)C1	894031-29-9	894031-29-9;1-(1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl)-3-(pyridin-3-yl)urea;3-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(pyridin-3-yl)urea;AKOS024623520;F2024-2214;1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-pyridin-3-ylurea;Row76489	330.088353	1.90078	both	mcescaf	pluskal_nencka_mce_5001_I19_id
ZKLDXJIVWKPASZ-UHFFFAOYSA-N	ZKLDXJIVWKPASZ	CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1	CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1	163521-20-8	"163521-20-8;Ethyl 5-(piperazin-1-yl)benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester;Ethyl 5-(1-Piperazinyl)benzofuran-2-carboxylate;2UZK946GR5;MFCD18252307;5-Piperazin-1-yl-benzofuran-2-carboxylic acid ethyl ester;ethyl 5-(piperazin-1-yl)-1-benzofuran-2-carboxylate;5-(1-piperazinyl)benzofuran-2-carboxylic acid ethyl ester;ethyl5-(piperazin-1-yl)benzofuran-2-carboxylate;Vilazodone Intermediate;UNII-2UZK946GR5;SCHEMBL1888638;2-Benzofurancarboxylic acid,5-(1-piperazinyl)-,ethyl ester;5-(1-Piperazinyl)-2-benzofurancarboxylic Acid Ethyl Ester;DTXSID60460666;ZKLDXJIVWKPASZ-UHFFFAOYSA-N;AMY21612;BCP07735;CS-M1445;AKOS015924745;AC-26762;AS-20016;SY024791;FT-0745262;L10031;A882565;ethyl 5-(1-piperazinyl)-benzofuran-2-carboxylate;Ethyl 5-(piperazine-1-yl)benzofuran-2-carboxylate;A1-00094;Ethyl 5-(1-piperazinyl)-1-benzofuran-2-carboxylate;1422956-31-7;5-(1-Piperazinyl)-2-benzofurancarboxylic acid ethyl ester dihydrochloride hydrate;UW5ZHQ897P;2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester, (Hydrochloride), hydrate (1:2:1);""ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;hydrate;dihydrochloride"";2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester, (Hydrochloride), hydrate (1;Ethyl 5-(piperazin-1-yl)benzofuran-2-carboxylate dihydrochloride monohydrate;2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester, hydrochloride, hydrate (1:2:1);UNII-UW5ZHQ897P;BCP12349;CS-M1931;XGC95631;CS-13596;5-(1-Piperazinyl)-2-benzofurancarboxylic acid ethyl ester 2HCl hydrate;5-(1-Piperazinyl)-2-benzofurancarboxylicacidethylesterdihydrochloridehydrate;2-Benzofurancarboxylic acid,5-(1-piperazinyl)-,ethyl ester,(Hydrochloride),hydrate (1:2:1);2-BENZOFURANCARBOXYLIC ACID, 5-(1-PIPERAZINYL)-, ETHYL ESTER, (HCL), HYDRATE (1:2:1)"	274.131742	1.15536	positive	mcescaf	pluskal_nencka_mce_5001_I20_id
NGMMALNASFGIFU-UHFFFAOYSA-N	NGMMALNASFGIFU	Cc1c(C)cc(C(=O)c2c(N3CCOCC3)c3cc4c(cc3nc2)OCO4)cc1	Cc1c(C)cc(C(=O)c2c(N3CCOCC3)c3cc4c(cc3nc2)OCO4)cc1	MFCD06743856	"MFCD06743856;AKOS001864563;CCG-137952;2097883-30-0;Row91798;4-[7-(3,4-dimethylbenzoyl)-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl]morpholine hydrochloride;""(3,4-dimethylphenyl)-(8-morpholin-4-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methanone;hydrochloride"";AKOS032466771;F6548-2257"	390.157957	1.6952499999999997	positive	mcescaf	pluskal_nencka_mce_5001_I20_id
LUGLLAHZGTUSAE-UHFFFAOYSA-N	LUGLLAHZGTUSAE	COc1ccc(-c2nnc3-c4c(cc(C)c(C)c4)CC(C)(C)n23)cc1	COc1ccc(-c2nnc3-c4c(cc(C)c(C)c4)CC(C)(C)n23)cc1	3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline	3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline;5537-35-9;3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline;Oprea1_252696;Oprea1_785576;331244-85-0;5491-40-7;SCHEMBL3002762;DTXSID70356021;STK839474;AKOS000671869;3-(4-Methoxy-phenyl)-5,5,8,9-tetramethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline;Row130391	333.184112	3.1421600000000014	positive	mcescaf	pluskal_nencka_mce_5001_I20_id
QANQLICHDMFPKV-UHFFFAOYSA-N	QANQLICHDMFPKV	CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)C1c1cccs1	CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)C1c1cccs1	ethyl 2-amino-1-(4-chlorophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate	ethyl 2-amino-1-(4-chlorophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate;Oprea1_190478;AG-205/36953364;AKOS024289204;ethyl 2-amino-1-(4-chlorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carboxylate;EU-0084839;SR-01000517351;SR-01000517351-1;Row117811	428.096141	4.310480000000004	positive	mcescaf	pluskal_nencka_mce_5001_I20_id
JFOPRHXSCQEOTQ-UHFFFAOYSA-N	JFOPRHXSCQEOTQ	Cn1nnc2c1ncnc2SCc1c(F)cccc1Cl	Cn1nnc2c1ncnc2SCc1c(F)cccc1Cl	1060203-38-4	1060203-38-4;7-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine;7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyltriazolo[4,5-d]pyrimidine;7-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine;AKOS024494069;CCG-283214;VU0632816-1;F5061-0100;Row78340	309.025122	2.2519600000000004	positive	mcescaf	pluskal_nencka_mce_5001_I20_id
CCMODKJLHXCSET-UHFFFAOYSA-N	CCMODKJLHXCSET	Cn1nc2CCCCc2c1-c1nnc2sc(-c3ccccc3F)nn12	Cn1nc2CCCCc2c1-c1nnc2sc(-c3ccccc3F)nn12	6-(2-fluorophenyl)-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	6-(2-fluorophenyl)-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3-[6-(2-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole;Row219240	354.106294	2.18753	positive	mcescaf	pluskal_nencka_mce_5001_I20_id
XXBNJBZOUKZBIY-UHFFFAOYSA-N	XXBNJBZOUKZBIY	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)Nc3ccc(C)cc3)c1)nc2=O	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)Nc3ccc(C)cc3)c1)nc2=O	Row218385	Row218385	481.178375	2.8150200000000005	both	mcescaf	pluskal_nencka_mce_5001_I20_id
YZQZUJFLIWJXTP-UHFFFAOYSA-N	YZQZUJFLIWJXTP	O=C(COCc1ccccc1)NC(c1cccs1)C1CCOCC1	O=C(COCc1ccccc1)NC(c1cccs1)C1CCOCC1	2309552-61-0	2309552-61-0;2-(benzyloxy)-N-((tetrahydro-2H-pyran-4-yl)(thiophen-2-yl)methyl)acetamide;2-(benzyloxy)-N-[(oxan-4-yl)(thiophen-2-yl)methyl]acetamide;AKOS040703918;F6560-0897;N-[oxan-4-yl(thiophen-2-yl)methyl]-2-phenylmethoxyacetamide;Row76356	345.139865	3.4393800000000025	missing	mcescaf	pluskal_nencka_mce_5001_I20_id
SCZJVSKJDPPVRI-DEDYPNTBSA-N	SCZJVSKJDPPVRI	COc1ccc(CCCC(=O)NN=Cc2ccccc2Cl)cc1	COc1ccc(CCCC(=O)N/N=C/c2ccccc2Cl)cc1	N'-[(E)-(2-chlorophenyl)methylidene]-4-(4-methoxyphenyl)butanehydrazide	N'-[(E)-(2-chlorophenyl)methylidene]-4-(4-methoxyphenyl)butanehydrazide;STK102343;AKOS003205955;N-[(E)-(2-chlorophenyl)methylideneamino]-4-(4-methoxyphenyl)butanamide;AO-081/40768701;N'-(2-chlorobenzylidene)-4-(4-methoxyphenyl)butanohydrazide;Row197147	330.113506	3.2497700000000016	missing	mcescaf	pluskal_nencka_mce_5001_I21_id
WCVSWLLAKDBFPT-UHFFFAOYSA-N	WCVSWLLAKDBFPT	O=C(Nc1cc2c(cc1)C(=O)OC2)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1	O=C(Nc1cc2c(cc1)C(=O)OC2)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1	4-(1,1,2,3,3,3-hexafluoropropoxy)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)benzamide	4-(1,1,2,3,3,3-hexafluoropropoxy)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)benzamide;AKOS003392805;AO-080/43441586;4-(1,1,2,3,3,3-hexafluoropropoxy)-N-(1-oxo-3H-2-benzofuran-5-yl)benzamide;Row196428	419.059227	3.4741500000000016	negative	mcescaf	pluskal_nencka_mce_5001_I21_id
URRNBOLLEGCQPS-UHFFFAOYSA-N	URRNBOLLEGCQPS	O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1	O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1	2-[(2,6-dichlorobenzyl)sulfanyl]-N-{2-[(2-furylmethyl)sulfanyl]ethyl}acetamide	2-[(2,6-dichlorobenzyl)sulfanyl]-N-{2-[(2-furylmethyl)sulfanyl]ethyl}acetamide;STL222207;AKOS000374222;2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide;AO-081/42095792;2-[(2,6-dichlorobenzyl)sulfanyl]-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}acetamide;Row197998	389.007776	4.759780000000004	positive	mcescaf	pluskal_nencka_mce_5001_I21_id
DHCAJPAPODTREA-UHFFFAOYSA-N	DHCAJPAPODTREA	Cc1csc(-c2cc(S(=O)(=O)NCCC3=CCCCC3)cn2CC(=O)N2CCCCC2)n1	Cc1csc(-c2cc(S(=O)(=O)NCCC3=CCCCC3)cn2CC(=O)N2CCCCC2)n1	N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-5-(4-METHYL-1,3-THIAZOL-2-YL)-1-[2-OXO-2-(PIPERIDIN-1-YL)ETHYL]-1H-PYRROLE-3-SULFONAMIDE	N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-5-(4-METHYL-1,3-THIAZOL-2-YL)-1-[2-OXO-2-(PIPERIDIN-1-YL)ETHYL]-1H-PYRROLE-3-SULFONAMIDE;HMS3559K15;AKOS005052605	476.191583	3.5585800000000027	positive	mcescaf	pluskal_nencka_mce_5001_I21_id
AANLHOVYRNPCCG-UHFFFAOYSA-N	AANLHOVYRNPCCG	Cc1ccc(-c2noc(CSc3nc(=O)c(C)c(C)[nH]3)n2)cc1	Cc1ccc(-c2noc(CSc3nc(=O)c(C)c(C)[nH]3)n2)cc1	Row232761	Row232761	328.099397	3.230480000000001	both	mcescaf	pluskal_nencka_mce_5001_I21_id
IFGIBLYPDSUQFQ-UHFFFAOYSA-N	IFGIBLYPDSUQFQ	COc1cn(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(C)cc1=O	COc1cn(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(C)cc1=O	1-{2-[4-(1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-5-methoxy-2-methylpyridin-4(1H)-one	1-{2-[4-(1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-5-methoxy-2-methylpyridin-4(1H)-one;STL493428;AKOS032421802;AO-022/43512814;1-(2-(4-(1H-indol-3-yl)-5,6-dihydropyridin-1(2H)-yl)-2-oxoethyl)-5-methoxy-2-methylpyridin-4(1H)-one;1-[2-(4-(1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl)-2-oxoethyl]-5-methoxy-2-methyl-4(1H)-pyridinone;1-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-5-methoxy-2-methylpyridin-4-one;Row194038	377.173942	2.862160000000001	both	mcescaf	pluskal_nencka_mce_5001_I21_id
VBTRZZQWTVNSME-UHFFFAOYSA-N	VBTRZZQWTVNSME	COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1	COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1	1-(4-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone	1-(4-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone;Oprea1_139236;MLS001029467;CHEMBL1461092;SCHEMBL21803850;DTXSID701325571;HMS2808C11;STK278568;AKOS003401855;AKOS030507080;80985-26-8;SMR000425523;AH-262/37240006;SR-01000221119;SR-01000221119-1;1-(4-methoxyphenyl)-2-(9H-purin-6-ylsulfanyl)ethanone;1-(4-Methoxy-phenyl)-2-(7H-purin-6-ylsulfanyl)-ethanone;Row134988	300.068097	1.2829499999999998	both	mcescaf	pluskal_nencka_mce_5001_I21_id
OIHXHHOMMLHVNS-UHFFFAOYSA-N	OIHXHHOMMLHVNS	Cc1c2c(nc(-c3ccccc3)c1)oc1c2ncnc1SCC(N)=O	Cc1c2c(nc(-c3ccccc3)c1)oc1c2ncnc1SCC(N)=O	2-[(9-methyl-7-phenylpyrido[3',2':4,5]furo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide	2-[(9-methyl-7-phenylpyrido[3',2':4,5]furo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide;2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]acetamide;Row203562	350.083747	1.92424	positive	mcescaf	pluskal_nencka_mce_5001_I21_id
MBHXABZAPUIOEK-UHFFFAOYSA-N	MBHXABZAPUIOEK	N#Cc1cn(CC(=O)Nc2c(Cl)c(Cl)ccc2)c2ccccc12	N#Cc1cn(CC(=O)Nc2c(Cl)c(Cl)ccc2)c2ccccc12	2-(3-cyano-1H-indol-1-yl)-N-(2,3-dichlorophenyl)acetamide	2-(3-cyano-1H-indol-1-yl)-N-(2,3-dichlorophenyl)acetamide;Oprea1_675203;2-(3-cyanoindol-1-yl)-N-(2,3-dichlorophenyl)acetamide;STK325409;AKOS005431798;NCGC00287789-01;AB01282938-01;Row196951	343.027917	3.5947400000000016	negative	mcescaf	pluskal_nencka_mce_5001_I22_id
QLRIHBMDMNUZAV-UHFFFAOYSA-N	QLRIHBMDMNUZAV	Cc1nn(C)c(C)c1C(=O)NCc1cnc(-c2cocc2)cc1	Cc1nn(C)c(C)c1C(=O)NCc1cnc(-c2cocc2)cc1	2034231-68-8	2034231-68-8;N-((6-(furan-3-yl)pyridin-3-yl)methyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide;N-{[6-(furan-3-yl)pyridin-3-yl]methyl}-1,3,5-trimethyl-1H-pyrazole-4-carboxamide;AKOS026699056;F6560-7649;N-[[6-(furan-3-yl)pyridin-3-yl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide;Row66423	310.142976	2.02308	positive	mcescaf	pluskal_nencka_mce_5001_I22_id
QPQGNQOKESVLFR-UHFFFAOYSA-N	QPQGNQOKESVLFR	Cc1c(C(=O)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n2ccccc2n1	Cc1c(C(=O)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n2ccccc2n1	4-tert-butyl-N'-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]benzenesulfonohydrazide	4-tert-butyl-N'-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]benzenesulfonohydrazide;MLS000698540;CHEMBL1379071;HMS2516H17;HMS3375F21;N'-(4-tert-butylphenyl)sulfonyl-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide;SMR000232000;Row231535	386.141262	2.07717	both	mcescaf	pluskal_nencka_mce_5001_I22_id
BBSNAZLQBTVFDZ-UHFFFAOYSA-N	BBSNAZLQBTVFDZ	Fc1cncnc1N1CCC(COc2ncnc(C3CCC3)c2)CC1	Fc1cncnc1N1CCC(COc2ncnc(C3CCC3)c2)CC1	2320518-19-0	2320518-19-0;4-(4-(((6-cyclobutylpyrimidin-4-yl)oxy)methyl)piperidin-1-yl)-5-fluoropyrimidine;4-(4-{[(6-cyclobutylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-5-fluoropyrimidine;AKOS040712547;F6658-6012;4-cyclobutyl-6-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methoxy]pyrimidine;Row59999	343.180839	2.07087	positive	mcescaf	pluskal_nencka_mce_5001_I22_id
JRKXZSDHWWDBMI-VUVXDHNJSA-N	JRKXZSDHWWDBMI	CN1CC(c2ccc(Cl)cc2)C(C(=O)c2ccccc2)C12C(=O)Nc1ccccc12	CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12	Row193765	Row193765	416.129156	4.170960000000003	both	mcescaf	pluskal_nencka_mce_5001_I22_id
JNZNBNHTXIARPN-UHFFFAOYSA-N	JNZNBNHTXIARPN	Cc1c(C)cc(NC(=O)N2CCOC3(CCOCC3)C2)cc1	Cc1c(C)cc(NC(=O)N2CCOC3(CCOCC3)C2)cc1	1421445-48-8	1421445-48-8;N-(3,4-dimethylphenyl)-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide;F6395-4270;AKOS024553363;CID 71801648;Row66453	304.178693	2.2267100000000006	both	mcescaf	pluskal_nencka_mce_5001_I22_id
INCKDJFWYMPDLM-UHFFFAOYSA-N	INCKDJFWYMPDLM	O=C(CCCCCn1cnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1	O=C(CCCCCn1cnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1	880810-23-1	880810-23-1;6-(4-oxoquinazolin-3(4H)-yl)-N-(4-(trifluoromethyl)phenyl)hexanamide;6-(4-oxoquinazolin-3-yl)-N-[4-(trifluoromethyl)phenyl]hexanamide;6-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[4-(trifluoromethyl)phenyl]hexanamide;6-(4-oxoquinazolin-3(4H)-yl)-N-[4-(trifluoromethyl)phenyl]hexanamide;STK849545;AKOS002206206;VU0612048-1;F3351-0299;Row92519	403.150762	4.650550000000004	missing	mcescaf	pluskal_nencka_mce_5001_I22_id
VHYZQFNMTYVMAZ-UHFFFAOYSA-N	VHYZQFNMTYVMAZ	CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1	CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1	5699-64-9	5699-64-9;N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropanecarboxamide;N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenylcyclopropane-1-carboxamide;CBMicro_028699;Cambridge id 5699649;Oprea1_669372;MLS000700468;CHEMBL1452854;DTXSID90386421;HMS2514M17;HMS3376G09;CCG-24410;STK421818;AKOS001691466;AKOS022005266;SMR000227205;BIM-0028541.P001;EU-0049952;N~1~-[5-(ETHYLSULFANYL)-1,3,4-THIADIAZOL-2-YL]-2-PHENYL-1-CYCLOPROPANECARBOXAMIDE;Row150053	305.065654	2.8489700000000013	negative	mcescaf	pluskal_nencka_mce_5001_I22_id
YJUFYCBFKUSJPI-UHFFFAOYSA-N	YJUFYCBFKUSJPI	CCCc1c(SCC(=O)Nc2ccccn2)n2ncnc2nc1C	CCCc1c(SCC(=O)Nc2ccccn2)n2ncnc2nc1C	2-[(5-methyl-6-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N-(2-pyridinyl)acetamide	2-[(5-methyl-6-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N-(2-pyridinyl)acetamide;914351-53-4;2-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N-pyridin-2-ylacetamide;STK273777;AKOS003380416;AP-853/43386857;2-((5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio)-N-(pyridin-2-yl)acetamide;2-[(5-methyl-6-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N-(pyridin-2-yl)acetamide;Row222267	342.12628	1.6987699999999997	positive	mcescaf	pluskal_nencka_mce_5001_J3_id
VVFCQCUYPMQPNV-UHFFFAOYSA-N	VVFCQCUYPMQPNV	COc1ncc(NS(=O)(=O)Cc2cc(Cl)ccc2)c(OC)n1	COc1ncc(NS(=O)(=O)Cc2cc(Cl)ccc2)c(OC)n1	1-(3-chlorophenyl)-N-(2,4-dimethoxypyrimidin-5-yl)methanesulfonamide	1-(3-chlorophenyl)-N-(2,4-dimethoxypyrimidin-5-yl)methanesulfonamide;2191214-26-1;AKOS032787370;F6577-3399;Row72226	343.039355	0.7289599999999996	both	mcescaf	pluskal_nencka_mce_5001_J3_id
HCWCYOSCPZHRLV-UHFFFAOYSA-N	HCWCYOSCPZHRLV	CCOc1c(OCC)cc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1	CCOc1c(OCC)cc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1	N-(3,4-diethoxyphenyl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide	N-(3,4-diethoxyphenyl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide;N-(3,4-diethoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydro-3-pyridazinecarboxamide;883464-68-4;STK607931;AKOS002921028;AO-022/43455136;N-(3,4-diethoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxamide;Row193584	381.168856	1.919459999999999	both	mcescaf	pluskal_nencka_mce_5001_J3_id
HESDCCCLWZTFDR-UHFFFAOYSA-N	HESDCCCLWZTFDR	CC(=O)OC1c2ccccc2NC(c2ccc(C)cc2)C1(C)C	CC(=O)OC1c2ccccc2NC(c2ccc(C)cc2)C1(C)C	Oprea1_261953	Oprea1_261953;Oprea1_851214;STK510942;[3,3-dimethyl-2-(4-methylphenyl)-2,4-dihydro-1H-quinolin-4-yl] acetate;AKOS001478905;3,3-dimethyl-2-(4-methylphenyl)-1,2,3,4-tetrahydro-4-quinolinyl acetate;3,3-dimethyl-2-(4-methylphenyl)-1,2,3,4-tetrahydroquinolin-4-yl acetate;Row183155	309.172879	4.247480000000003	missing	mcescaf	pluskal_nencka_mce_5001_J3_id
ANRVPJVYTSFHFM-UHFFFAOYSA-N	ANRVPJVYTSFHFM	CC1CCN(C(=O)c2cc3c(CCC(C(=O)NCc4cnccc4)C3)s2)CC1	CC1CCN(C(=O)c2cc3c(CCC(C(=O)NCc4cnccc4)C3)s2)CC1	AKOS021767218	AKOS021767218;2-[(4-methylpiperidin-1-yl)carbonyl]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide;2-(4-methylpiperidine-1-carbonyl)-N-[(pyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide	397.182398	3.217660000000002	both	mcescaf	pluskal_nencka_mce_5001_J3_id
NTAJPZDBKREMIK-UHFFFAOYSA-N	NTAJPZDBKREMIK	O=c1[nH]c(=S)[nH]c2c1c(-c1ccc(Br)cc1)cs2	O=c1[nH]c(=S)[nH]c2c1c(-c1ccc(Br)cc1)cs2	5-(4-bromophenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one	5-(4-bromophenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one;312946-33-1;5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one;ChemDiv1_004339;MLS001179293;CHEMBL1901553;HMS599F05;5-(4-bromophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-ol;DTXSID601320235;HMS2795G17;STK564998;AKOS003681615;AKOS005490761;SMR000476029;EU-0005543;AE-848/36199059;SR-01000438682;SR-01000438682-1;Thieno[2,3-d]pyrimidin-4(1H)-one, 5-(4-bromophenyl)-2,3-dihydro-2-thioxo-;Row109248	337.918317	4.168140000000001	negative	mcescaf	pluskal_nencka_mce_5001_J3_id
ORLPISUALHWBSZ-UHFFFAOYSA-N	ORLPISUALHWBSZ	COc1cc(Cl)c(CC(=O)N2CCCN(c3nnc4ccccn34)CC2)cc1	COc1cc(Cl)c(CC(=O)N2CCCN(c3nnc4ccccn34)CC2)cc1	2-(2-CHLORO-4-METHOXYPHENYL)-1-(4-{[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}-1,4-DIAZEPAN-1-YL)ETHAN-1-ONE	2-(2-CHLORO-4-METHOXYPHENYL)-1-(4-{[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}-1,4-DIAZEPAN-1-YL)ETHAN-1-ONE;AKOS021844275	399.146203	1.5607599999999997	missing	mcescaf	pluskal_nencka_mce_5001_J3_id
PPHLAJAGABCIAH-UHFFFAOYSA-N	PPHLAJAGABCIAH	CCC(CC)C(=O)N1CCc2c(C1)c(C(=O)N1CCCC(C(=O)Nc3ccccc3C)C1)nn2C	CCC(CC)C(=O)N1CCc2c(C1)c(C(=O)N1CCCC(C(=O)Nc3ccccc3C)C1)nn2C	1-[5-(2-ETHYLBUTANOYL)-1-METHYL-1H,4H,5H,6H,7H-PYRAZOLO[4,3-C]PYRIDINE-3-CARBONYL]-N-(2-METHYLPHENYL)PIPERIDINE-3-CARBOXAMIDE	1-[5-(2-ETHYLBUTANOYL)-1-METHYL-1H,4H,5H,6H,7H-PYRAZOLO[4,3-C]PYRIDINE-3-CARBONYL]-N-(2-METHYLPHENYL)PIPERIDINE-3-CARBOXAMIDE;AKOS021862710	479.28964	2.940870000000001	both	mcescaf	pluskal_nencka_mce_5001_J3_id
LPHNZIPWFKZHIF-UHFFFAOYSA-N	LPHNZIPWFKZHIF	Cc1c(-c2noc(C(F)(F)F)c2)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)s1	Cc1c(-c2noc(C(F)(F)F)c2)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)s1	8-({2,5-DIMETHYL-4-[5-(TRIFLUOROMETHYL)-1,2-OXAZOL-3-YL]THIOPHEN-3-YL}SULFONYL)-1,4-DIOXA-8-AZASPIRO[4.5]DECANE	8-({2,5-DIMETHYL-4-[5-(TRIFLUOROMETHYL)-1,2-OXAZOL-3-YL]THIOPHEN-3-YL}SULFONYL)-1,4-DIOXA-8-AZASPIRO[4.5]DECANE;HMS3557M07;AKOS005049764	452.068748	2.9141800000000018	positive	mcescaf	pluskal_nencka_mce_5001_J4_id
MDPNKDDPOBCEGO-UHFFFAOYSA-N	MDPNKDDPOBCEGO	CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1	CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1	Oprea1_448540	Oprea1_448540;Oprea1_460615;Oprea1_814759;2-N,3-N-bis(4-ethoxyphenyl)quinoxaline-2,3-diamine;N,N'-Bis-(4-ethoxy-phenyl)-quinoxaline-2,3-diamine;CHEMBL5171174;HMS1580L17;STK377025;AKOS000547734;AKOS024274624;AE-848/11104228;N,N'-bis(4-ethoxyphenyl)quinoxaline-2,3-diamine;BRD-K25273176-001-01-5;N~2~,N~3~-bis(4-ethoxyphenyl)-2,3-quinoxalinediamine;N2,N3-BIS(4-ETHOXYPHENYL)QUINOXALINE-2,3-DIAMINE;Row107894	400.189926	3.0387200000000014	both	mcescaf	pluskal_nencka_mce_5001_J4_id
RRCDDFRMEISOGR-UHFFFAOYSA-N	RRCDDFRMEISOGR	FC(F)(F)c1nnc2SC(c3ccc(Br)cc3)Nn21	FC(F)(F)c1nnc2SC(c3ccc(Br)cc3)Nn21	6-(4-bromophenyl)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	6-(4-bromophenyl)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;AKOS024425865;6-(4-bromophenyl)-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;AQ-143/43099478;6-(4-BR-PH)-3-(TRI-F-METHYL)-5,6-DIHYDRO(1,2,4)TRIAZOLO(3,4-B)(1,3,4)THIADIAZOLE;Row229536	349.944864	3.1899700000000006	negative	mcescaf	pluskal_nencka_mce_5001_J4_id
DOUZNGPWZZDEGR-UHFFFAOYSA-N	DOUZNGPWZZDEGR	Cc1nccn1-c1nnc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1	Cc1nccn1-c1nnc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1	1396883-82-1	1396883-82-1;N-benzyl-6-(2-methyl-1H-imidazol-1-yl)-N-(pyridin-2-yl)pyridazine-3-carboxamide;N-benzyl-6-(2-methylimidazol-1-yl)-N-pyridin-2-ylpyridazine-3-carboxamide;AKOS024541731;VU0539161-1;F6238-0488;Row81901	370.154209	2.47797	positive	mcescaf	pluskal_nencka_mce_5001_J4_id
RXYYUEFBWDXREK-UHFFFAOYSA-N	RXYYUEFBWDXREK	CC(C)N1CCC(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)C1=O	CC(C)N1CCC(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)C1=O	5-[2-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-2-phenyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione	5-[2-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-2-phenyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione;2415453-91-5;AKOS040725483;Row58010	341.173942	0.7364899999999996	positive	mcescaf	pluskal_nencka_mce_5001_J4_id
TWGCFHJRKPORQT-UHFFFAOYSA-N	TWGCFHJRKPORQT	COc1cc(C)c(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1	COc1cc(C)c(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1	1421459-13-3	1421459-13-3;N-{2-[4-(furan-2-yl)-1-methyl-1H-imidazol-2-yl]ethyl}-4-methoxy-2-methylbenzene-1-sulfonamide;AKOS024548167;VU0543820-1;F6288-0642;N-(2-(4-(furan-2-yl)-1-methyl-1H-imidazol-2-yl)ethyl)-4-methoxy-2-methylbenzenesulfonamide;Row81463	375.125277	1.4582599999999994	both	mcescaf	pluskal_nencka_mce_5001_J4_id
LPGHFLHZNVLXBG-UHFFFAOYSA-N	LPGHFLHZNVLXBG	Cc1ccc(N(C)S(=O)(=O)c2c(C)sc(-c3noc(C(F)(F)F)c3)c2)cc1	Cc1ccc(N(C)S(=O)(=O)c2c(C)sc(-c3noc(C(F)(F)F)c3)c2)cc1	N,2-dimethyl-N-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide	N,2-dimethyl-N-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide;HMS3556F12;AKOS005050438	416.047619	3.831070000000003	missing	mcescaf	pluskal_nencka_mce_5001_J4_id
QRQOOBQZXJOFAL-UHFFFAOYSA-N	QRQOOBQZXJOFAL	Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1	Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1	2,4-DIMETHYL-N-[(1-METHYL-1H-1,3-BENZODIAZOL-5-YL)METHYL]-1,3-THIAZOLE-5-CARBOXAMIDE	2,4-DIMETHYL-N-[(1-METHYL-1H-1,3-BENZODIAZOL-5-YL)METHYL]-1,3-THIAZOLE-5-CARBOXAMIDE;AKOS005055620	300.104482	1.92938	positive	mcescaf	pluskal_nencka_mce_5001_J4_id
WMLWEGSBMKVETM-UHFFFAOYSA-N	WMLWEGSBMKVETM	COc1cc(OC)c(NS(=O)(=O)c2cc(-c3noc(C(F)(F)F)c3)cs2)c(Cl)c1	COc1cc(OC)c(NS(=O)(=O)c2cc(-c3noc(C(F)(F)F)c3)cs2)c(Cl)c1	N-(2-chloro-4,6-dimethoxyphenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide	N-(2-chloro-4,6-dimethoxyphenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide;HMS3556P15;AKOS005050250	467.982826	3.045130000000001	negative	mcescaf	pluskal_nencka_mce_5001_J5_id
CTYCSOSPTSAGHP-UHFFFAOYSA-N	CTYCSOSPTSAGHP	OC(c1cccs1)(c1cccs1)C1CN2CCC1CC2	OC(c1cccs1)(c1cccs1)C1CN2CCC1CC2	57734-75-5	57734-75-5;Quinuclidin-3-yldi(thiophen-2-yl)methanol;1-azabicyclo[2.2.2]oct-3-yl(di-2-thienyl)methanol;1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol;3-Quinuclidinyl-di-(2//'-thienyl)carbinol;BRN 0547149;3-Quinuclidinyl-di-(2'-thienyl)carbinol;alpha,alpha-Di-2-thienyl-3-quinuclidinemethanol;3-Quinuclidinemethanol, alpha,alpha-di-2-thienyl-;TimTec1_003873;Oprea1_105349;Oprea1_670273;SCHEMBL9390607;DTXSID60973322;HMS1545A01;STK538232;AKOS000507070;AKOS024282223;[(3-quinuclidyl)-di(2-thienyl)carbinol];CS-0331733;FT-0682992;A914924;AG-670/32485021;SR-01000484087;SR-01000484087-1;1-azabicyclo[2.2.2]oct-3-yl[di(2-thienyl)]methanol;1-azabicyclo[2.2.2]oct-3-yl(dithiophen-2-yl)methanol;(1-Azabicyclo[2.2.2]octan-3-yl)di(thiophen-2-yl)methanol	305.090806	3.277880000000001	positive	mcescaf	pluskal_nencka_mce_5001_J5_id
BAKVNIYUGKOUGM-UHFFFAOYSA-N	BAKVNIYUGKOUGM	O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCn2nc3CCCc3c2C1	O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCn2nc3CCCc3c2C1	2034546-98-8	2034546-98-8;2-((4-(trifluoromethoxy)phenyl)sulfonyl)-2,3,4,7,8,9-hexahydro-1H-cyclopenta[3,4]pyrazolo[1,5-a]pyrazine;11-[4-(trifluoromethoxy)phenyl]sulfonyl-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene;11-[4-(trifluoromethoxy)benzenesulfonyl]-7,8,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1,6-diene;AKOS026694824;F6525-0726;Row67718	387.086447	1.74035	positive	mcescaf	pluskal_nencka_mce_5001_J5_id
CLCWDMLDJOFGGQ-UHFFFAOYSA-N	CLCWDMLDJOFGGQ	Cc1cnc(N2CC3CC(C)N(c4nccc(C(F)(F)F)n4)C3C2)nc1	Cc1cnc(N2CC3CC(C)N(c4nccc(C(F)(F)F)n4)C3C2)nc1	2-[2-methyl-5-(5-methylpyrimidin-2-yl)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-4-(trifluoromethyl)pyrimidine	2-[2-methyl-5-(5-methylpyrimidin-2-yl)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-4-(trifluoromethyl)pyrimidine;2549065-34-9;AKOS040729079;F6785-8101;Row58378	364.162329	1.82678	positive	mcescaf	pluskal_nencka_mce_5001_J5_id
OSBYPVZQMQEBOE-UHFFFAOYSA-N	OSBYPVZQMQEBOE	Cc1cc(Cl)c(-c2nc3c(ccc(NC(=O)c4ncn[nH]4)c3)o2)cc1	Cc1cc(Cl)c(-c2nc3c(ccc(NC(=O)c4ncn[nH]4)c3)o2)cc1	N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-3-carboxamide	N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-3-carboxamide;AKOS000575044;N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide;AN-465/42162646;Row178396	353.067952	2.528550000000001	both	mcescaf	pluskal_nencka_mce_5001_J5_id
IFZDQAQSFGRUGA-UHFFFAOYSA-N	IFZDQAQSFGRUGA	CC(C)c1cc(NC(=O)Cn2ccc3c(ccs3)c2=O)ccc1	CC(C)c1cc(NC(=O)Cn2ccc3c(ccs3)c2=O)ccc1	2-{4-OXO-4H,5H-THIENO[3,2-C]PYRIDIN-5-YL}-N-[3-(PROPAN-2-YL)PHENYL]ACETAMIDE	2-{4-OXO-4H,5H-THIENO[3,2-C]PYRIDIN-5-YL}-N-[3-(PROPAN-2-YL)PHENYL]ACETAMIDE;AKOS002160119	326.108899	3.8612500000000014	both	mcescaf	pluskal_nencka_mce_5001_J5_id
AEYFSHJVKKIKJB-UHFFFAOYSA-N	AEYFSHJVKKIKJB	Cc1c(NC(=O)c2cc3c(cc(O)cc3)oc2=O)cc(Cl)cc1	Cc1c(NC(=O)c2cc3c(cc(O)cc3)oc2=O)cc(Cl)cc1	N-(5-chloro-2-methylphenyl)-7-hydroxy-2-oxo-2H-chromene-3-carboxamide	N-(5-chloro-2-methylphenyl)-7-hydroxy-2-oxo-2H-chromene-3-carboxamide;N-(5-chloro-2-methylphenyl)-7-hydroxy-2-oxochromene-3-carboxamide;AH-487/14822001;Row135310	329.045486	3.2317500000000017	both	mcescaf	pluskal_nencka_mce_5001_J5_id
KWQTVMGWDSSHKX-UHFFFAOYSA-N	KWQTVMGWDSSHKX	Cc1cc(SCc2nn(CN3CCCC3)c(=S)o2)nc(N2CCCC2)n1	Cc1cc(SCc2nn(CN3CCCC3)c(=S)o2)nc(N2CCCC2)n1	5-({[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]sulfanyl}methyl)-3-(1-pyrrolidinylmethyl)-1,3,4-oxadiazole-2(3H)-thione	5-({[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]sulfanyl}methyl)-3-(1-pyrrolidinylmethyl)-1,3,4-oxadiazole-2(3H)-thione;AO-861/14985011;5-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione;Row209284	392.145301	2.651770000000001	missing	mcescaf	pluskal_nencka_mce_5001_J5_id
WJNIPNJMNBVBKI-UHFFFAOYSA-N	WJNIPNJMNBVBKI	CCNc1nc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)ncc1	CCNc1nc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)ncc1	AKOS040856573	AKOS040856573;Row93146	345.191323	0.2903500000000008	both	mcescaf	pluskal_nencka_mce_5001_J6_id
CRUPIZMUXHOJNL-UHFFFAOYSA-N	CRUPIZMUXHOJNL	Fc1ccc(N2CCN(c3nc4c(CCCCC4)c(C(F)(F)F)n3)CC2)cc1	Fc1ccc(N2CCN(c3nc4c(CCCCC4)c(C(F)(F)F)n3)CC2)cc1	CHEMBL5022214	CHEMBL5022214;STK340819;AKOS001493936;1-(4-FLUOROPHENYL)-4-[4-(TRIFLUOROMETHYL)-5H,6H,7H,8H,9H-CYCLOHEPTA[D]PYRIMIDIN-2-YL]PIPERAZINE;2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine	394.17806	3.3046500000000023	positive	mcescaf	pluskal_nencka_mce_5001_J6_id
GNGRZQJPJDOLAC-UHFFFAOYSA-N	GNGRZQJPJDOLAC	CCN(CC)C(=O)C1C=C(c2ccccc2)C=CN=C1N(CC)CC	CCN(CC)C(=O)C1C=C(c2ccccc2)C=CN=C1N(CC)CC	2-(diethylamino)-N,N-diethyl-5-phenyl-3H-azepine-3-carboxamide	2-(diethylamino)-N,N-diethyl-5-phenyl-3H-azepine-3-carboxamide;AC-907/34132043;Row105336	339.231063	3.767490000000003	positive	mcescaf	pluskal_nencka_mce_5001_J6_id
IXKFBVDIXKUXRK-UHFFFAOYSA-N	IXKFBVDIXKUXRK	COc1c(OC)cc2CN(C(=O)CSc3nc(C)cc(C(F)(F)F)c3C#N)CCc2c1	COc1c(OC)cc2CN(C(=O)CSc3nc(C)cc(C(F)(F)F)c3C#N)CCc2c1	2-{[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(trifluoromethyl)nicotinonitrile	2-{[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(trifluoromethyl)nicotinonitrile;AM-807/14147716;2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;Row164247	451.117747	2.6683200000000005	both	mcescaf	pluskal_nencka_mce_5001_J6_id
WDEKOHTUSQRRSZ-UHFFFAOYSA-N	WDEKOHTUSQRRSZ	CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1	CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1	1903346-07-5	1903346-07-5;tert-butyl N-(3-{[2-(thiolan-3-yloxy)pyridin-4-yl]formamido}propyl)carbamate;tert-butyl (3-(2-((tetrahydrothiophen-3-yl)oxy)isonicotinamido)propyl)carbamate;AKOS025348690;F6475-7388;tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-4-carbonyl]amino]propyl]carbamate;Row80211	381.172227	2.09338	both	mcescaf	pluskal_nencka_mce_5001_J6_id
IIDCKYCYHXLPEK-UHFFFAOYSA-N	IIDCKYCYHXLPEK	Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)c1C	Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)c1C	690245-17-1	690245-17-1;N-(2-pyridinylmethyl)-4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}benzamide;N-(pyridin-2-ylmethyl)-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide;N-[(pyridin-2-yl)methyl]-4-(2,3,5,6-tetramethylbenzenesulfonamido)benzamide;AKOS000812856;N-(pyridin-2-ylmethyl)-4-(2,3,5,6-tetramethylphenylsulfonamido)benzamide;VU0618274-1;SR-01000919478;SR-01000919478-1;F3394-0888;Z275023114;Row232045	423.161663	3.2292000000000014	both	mcescaf	pluskal_nencka_mce_5001_J6_id
SYTMUAVLSMHWLV-UHFFFAOYSA-N	SYTMUAVLSMHWLV	Cc1nn2ccnc(NC3CN(c4nccc(C(F)(F)F)c4)C3)c2c1	Cc1nn2ccnc(NC3CN(c4nccc(C(F)(F)F)c4)C3)c2c1	N-{2-methylpyrazolo[1,5-a]pyrazin-4-yl}-1-[4-(trifluoromethyl)pyridin-2-yl]azetidin-3-amine	N-{2-methylpyrazolo[1,5-a]pyrazin-4-yl}-1-[4-(trifluoromethyl)pyridin-2-yl]azetidin-3-amine;2549018-58-6;AKOS040715179;Row98940	348.131029	1.66737	both	mcescaf	pluskal_nencka_mce_5001_J6_id
UXWBCRQJKVQEQA-UHFFFAOYSA-N	UXWBCRQJKVQEQA	CCOC(=O)CN(C)C(=O)c1c(-c2ccncc2)n(Cc2ccccc2F)nn1	CCOC(=O)CN(C)C(=O)c1c(-c2ccncc2)n(Cc2ccccc2F)nn1	2177449-89-5	2177449-89-5;ethyl 2-(1-{1-[(2-fluorophenyl)methyl]-5-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl}-N-methylformamido)acetate;ethyl N-(1-(2-fluorobenzyl)-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carbonyl)-N-methylglycinate;AKOS040696862;F6252-5733;ethyl 2-[[1-[(2-fluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carbonyl]-methylamino]acetate;Row92557	397.155018	1.67316	positive	mcescaf	pluskal_nencka_mce_5001_J6_id
NJCUMGOKVJTRPQ-UHFFFAOYSA-N	NJCUMGOKVJTRPQ	Cc1nn2c(O)c(C(c3cccs3)N3CCN(C)CC3)sc2n1	Cc1nn2c(O)c(C(c3cccs3)N3CCN(C)CC3)sc2n1	851970-21-3	851970-21-3;2-methyl-5-((4-methylpiperazin-1-yl)(thiophen-2-yl)methyl)thiazolo[3,2-b][1,2,4]triazol-6-ol;2-METHYL-5-[(4-METHYLPIPERAZIN-1-YL)(THIOPHEN-2-YL)METHYL]-[1,2,4]TRIAZOLO[3,2-B][1,3]THIAZOL-6-OL;CCG-28881;STL425190;AKOS024589873;2-methyl-5-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol;EU-0059772;SR-01000127856;SR-01000127856-1;F0631-0433;2-methyl-5-[(4-methylpiperazin-1-yl)(thiophen-2-yl)methyl][1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol;Row84294	349.103102	1.36237	both	mcescaf	pluskal_nencka_mce_5001_J7_id
IWGGPLASJJBFMN-UHFFFAOYSA-N	IWGGPLASJJBFMN	CCS(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O	CCS(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O	1021253-54-2	1021253-54-2;N-{3-[3-(furan-2-yl)-6-oxo-1,6-dihydropyridazin-1-yl]propyl}ethane-1-sulfonamide;AKOS024500378;F5148-0447;N-(3-(3-(furan-2-yl)-6-oxopyridazin-1(6H)-yl)propyl)ethanesulfonamide;Row82474	311.093977	1.3525699999999994	positive	mcescaf	pluskal_nencka_mce_5001_J7_id
PIUZOOCIGFCIIS-UHFFFAOYSA-N	PIUZOOCIGFCIIS	CCc1c(F)c(N(C)CC2CCN(c3ncnc4ccccc34)CC2)ncn1	CCc1c(F)c(N(C)CC2CCN(c3ncnc4ccccc34)CC2)ncn1	6-ethyl-5-fluoro-N-methyl-N-{[1-(quinazolin-4-yl)piperidin-4-yl]methyl}pyrimidin-4-amine	6-ethyl-5-fluoro-N-methyl-N-{[1-(quinazolin-4-yl)piperidin-4-yl]methyl}pyrimidin-4-amine;2640872-93-9;AKOS040877642;Row75613	380.212473	2.22975	positive	mcescaf	pluskal_nencka_mce_5001_J7_id
BHBHRRHLEROGOD-UHFFFAOYSA-N	BHBHRRHLEROGOD	CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1	CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1	STL425304	STL425304;AKOS025260229;AKOS032420713;AO-022/43513473;2,2-dimethyl-5-oxo-N-(1H-1,2,4-triazol-3-yl)-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide;2,2-dimethyl-5-oxo-N-(4H-1,2,4-triazol-3-yl)-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide;2,2-dimethyl-5-oxo-N-(4H-1,2,4-triazol-3-yl)-2,3,5,9b-tetrahydrothiazolo[2,3-a]isoindole-3-carboxamide;Row194380	329.094646	1.3017699999999994	both	mcescaf	pluskal_nencka_mce_5001_J7_id
UDZDCHLEOPSIID-UHFFFAOYSA-N	UDZDCHLEOPSIID	CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1	CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1	MLS000704602	MLS000704602;SMR000231009;2-chloro-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-3-thiophenecarboxylic acid;AI-942/13331753;CHEMBL1422498;HMS2567D10;2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-3-carboxylic acid;SR-01000717904;SR-01000717904-2;Row139728	337.020928	2.60358	negative	mcescaf	pluskal_nencka_mce_5001_J7_id
AGHURIXQDUWSKL-UHFFFAOYSA-N	AGHURIXQDUWSKL	Cc1nn(-c2nn(C3CCN(S(=O)(=O)CCc4ccccc4)CC3)c(=O)cc2)c(C)c1	Cc1nn(-c2nn(C3CCN(S(=O)(=O)CCc4ccccc4)CC3)c(=O)cc2)c(C)c1	2379996-24-2	2379996-24-2;6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-[1-(2-phenylethanesulfonyl)piperidin-4-yl]-2,3-dihydropyridazin-3-one;AKOS040718094;6-(3,5-Dimethylpyrazol-1-yl)-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]pyridazin-3-one;Row75587	441.183461	2.8009900000000005	positive	mcescaf	pluskal_nencka_mce_5001_J7_id
SRDIGHLCXDRFQS-UHFFFAOYSA-N	SRDIGHLCXDRFQS	Cc1c(CN2CCCC2)sc(NC(=O)c2ccccc2)n1	Cc1c(CN2CCCC2)sc(NC(=O)c2ccccc2)n1	940984-11-2	940984-11-2;N-[(2E)-4-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2(3H)-ylidene]benzamide;F3367-0025;STK633967;AKOS002332245;AKOS005565991;BB 0221687;N-(4-methyl-5-(pyrrolidin-1-ylmethyl)thiazol-2-yl)benzamide;N-(4-Methyl-5-pyrrolidin-1-ylmethyl-thiazol-2-y l)-benzamide;N-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide;Row71524	301.124883	2.754880000000001	both	mcescaf	pluskal_nencka_mce_5001_J7_id
MCZLEHUMXGWAJZ-UHFFFAOYSA-N	MCZLEHUMXGWAJZ	CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1	CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1	1448059-98-0	1448059-98-0;N-(2,4-bis(dimethylamino)pyrimidin-5-yl)-4-butoxybenzenesulfonamide;N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-butoxybenzene-1-sulfonamide;N-[2,4-BIS(DIMETHYLAMINO)PYRIMIDIN-5-YL]-4-BUTOXYBENZENESULFONAMIDE;AKOS024561771;F6438-2491;Row88158	393.183461	0.8760500000000007	both	mcescaf	pluskal_nencka_mce_5001_J7_id
UMAMHMRHBSSIHY-UHFFFAOYSA-N	UMAMHMRHBSSIHY	CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12	CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12	3-acetyl-1-(3-chloro-2-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione	3-acetyl-1-(3-chloro-2-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione;MFCD00762101;AKOS001698933;3-acetyl-1-(3-chloro-2-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione;AG-205/36696003;SR-01000115265;SR-01000115265-1;Row117453	381.088019	2.15569	both	mcescaf	pluskal_nencka_mce_5001_J8_id
YIZMGWMMMLRDMT-UHFFFAOYSA-N	YIZMGWMMMLRDMT	O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1	O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1	1448048-11-0	1448048-11-0;2-(4-fluorophenyl)-1-(4-(4-(thiophen-3-yl)thiazol-2-yl)piperazin-1-yl)ethanone;2-(4-fluorophenyl)-1-[4-(4-thiophen-3-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-(4-fluorophenyl)-1-{4-[4-(thiophen-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl}ethan-1-one;AKOS024572141;F6477-0224;Row86284	387.087532	3.086660000000002	positive	mcescaf	pluskal_nencka_mce_5001_J8_id
UBJGRMARJZQHDN-UHFFFAOYSA-N	UBJGRMARJZQHDN	CCOC(=O)Cn1nc(-c2cc3c(cc2)OCC(=O)N3C)c2ccccc2c1=O	CCOC(=O)Cn1nc(-c2cc3c(cc2)OCC(=O)N3C)c2ccccc2c1=O	ethyl (4-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxo-2(1H)-phthalazinyl)acetate	ethyl (4-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxo-2(1H)-phthalazinyl)acetate;Oprea1_676910;ethyl 2-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxophthalazin-2-yl]acetate;AN-829/14136036;Row189472	393.132471	1.2302300000000002	positive	mcescaf	pluskal_nencka_mce_5001_J8_id
CVQAOUBOMSJVPG-UHFFFAOYSA-N	CVQAOUBOMSJVPG	CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1	CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1	Row232887	Row232887	302.083747	2.8723400000000003	both	mcescaf	pluskal_nencka_mce_5001_J8_id
ZHQCBVWJFJZSEQ-UHFFFAOYSA-N	ZHQCBVWJFJZSEQ	O=S(=O)(CCCOc1cc2c(cc1)OCO2)NCC1CCCCC1	O=S(=O)(CCCOc1cc2c(cc1)OCO2)NCC1CCCCC1	946286-34-6	946286-34-6;3-(2H-1,3-benzodioxol-5-yloxy)-N-(cyclohexylmethyl)propane-1-sulfonamide;3-(benzo[d][1,3]dioxol-5-yloxy)-N-(cyclohexylmethyl)propane-1-sulfonamide;AKOS024488709;VU0628690-1;F5012-0174;3-(1,3-benzodioxol-5-yloxy)-N-(cyclohexylmethyl)propane-1-sulfonamide;Row86849	355.145344	1.2966699999999998	both	mcescaf	pluskal_nencka_mce_5001_J8_id
BCMSCQHYBDZWMG-UHFFFAOYSA-N	BCMSCQHYBDZWMG	Fc1cccc(F)c1Nc1nc(-c2cocc2)cs1	Fc1cccc(F)c1Nc1nc(-c2cocc2)cs1	2034365-21-2	"2034365-21-2;Row86486;N-(2,6-difluorophenyl)-4-(furan-3-yl)thiazol-2-amine hydrochloride;N-(2,6-difluorophenyl)-4-(furan-3-yl)-1,3-thiazol-2-amine hydrochloride;""N-(2,6-difluorophenyl)-4-(furan-3-yl)-1,3-thiazol-2-amine;hydrochloride"";AKOS026690409;F6477-5279"	278.03254	3.283660000000001	positive	mcescaf	pluskal_nencka_mce_5001_J8_id
WHJOKSDRDMWNHE-UHFFFAOYSA-N	WHJOKSDRDMWNHE	CCN(CC)CC(=O)Nc1c2c(=O)oc3ccccc3c2cs1	CCN(CC)CC(=O)Nc1c2c(=O)oc3ccccc3c2cs1	2-(diethylamino)-N-(4-oxo-4H-thieno[3,4-c]chromen-3-yl)acetamide	2-(diethylamino)-N-(4-oxo-4H-thieno[3,4-c]chromen-3-yl)acetamide;AO-476/43362615;MLS000859765;CHEMBL1422621;HMS1664B21;HMS2792M23;2-(diethylamino)-N-(4-oxothieno[3,4-c]chromen-3-yl)acetamide;CCG-237736;SMR000459144;SR-01000003720;SR-01000003720-1;Row204301	330.103813	2.9504400000000013	positive	mcescaf	pluskal_nencka_mce_5001_J8_id
REOGFUWRDFDARF-UHFFFAOYSA-N	REOGFUWRDFDARF	Cc1cc(NC(=O)CN2CCN(c3cc(F)c(F)cc3)C2=O)ncc1	Cc1cc(NC(=O)CN2CCN(c3cc(F)c(F)cc3)C2=O)ncc1	1286724-86-4	1286724-86-4;2-[3-(3,4-difluorophenyl)-2-oxoimidazolidin-1-yl]-N-(4-methylpyridin-2-yl)acetamide;2-(3-(3,4-difluorophenyl)-2-oxoimidazolidin-1-yl)-N-(4-methylpyridin-2-yl)acetamide;F5788-2228;AKOS024518672;VU0520581-1;Row80612	346.124132	1.73299	positive	mcescaf	pluskal_nencka_mce_5001_J8_id
DUDMCOLAOVMIEZ-UHFFFAOYSA-N	DUDMCOLAOVMIEZ	COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O	COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O	N-(3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-2-methoxybenzamide	N-(3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-2-methoxybenzamide;MLS000544775;CHEMBL1489879;HMS2154M04;HMS3307N07;SMR000161549;AP-845/41793504;N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-methoxybenzamide;Row221063	314.090272	-0.23872	positive	mcescaf	pluskal_nencka_mce_5001_J9_id
BEXIDRCZUGWGPI-UHFFFAOYSA-N	BEXIDRCZUGWGPI	CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1	CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1	1-(morpholin-4-yl)propan-2-yl 4-tert-butylbenzoate	1-(morpholin-4-yl)propan-2-yl 4-tert-butylbenzoate;BAS 04944745;1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;CHEMBL1616592;STK011584;AKOS000650446;AKOS022078180;AO-365/41272961;1-methyl-2-morpholin-4-ylethyl 4-tert-butylbenzoate;Row198795	305.199094	2.752180000000001	positive	mcescaf	pluskal_nencka_mce_5001_J9_id
XAZVJRSZKVMGAF-UHFFFAOYSA-N	XAZVJRSZKVMGAF	Cc1nc(-c2cc3c(cc2)n(C(C)C)c(=O)n3CC(=O)NC2CC2)no1	Cc1nc(-c2cc3c(cc2)n(C(C)C)c(=O)n3CC(=O)NC2CC2)no1	N-CYCLOPROPYL-2-[6-(5-METHYL-1,2,4-OXADIAZOL-3-YL)-2-OXO-3-(PROPAN-2-YL)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-1-YL]ACETAMIDE	N-CYCLOPROPYL-2-[6-(5-METHYL-1,2,4-OXADIAZOL-3-YL)-2-OXO-3-(PROPAN-2-YL)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-1-YL]ACETAMIDE;HMS3558N20;AKOS005053648	355.16444	2.05766	both	mcescaf	pluskal_nencka_mce_5001_J9_id
LQYYHTTTXSBWLW-UHFFFAOYSA-N	LQYYHTTTXSBWLW	c1ccc(CN2CCCC(Nc3ncnc4c3CCC4)C2)nc1	c1ccc(CN2CCCC(Nc3ncnc4c3CCC4)C2)nc1	N-{5H,6H,7H-CYCLOPENTA[D]PYRIMIDIN-4-YL}-1-[(PYRIDIN-2-YL)METHYL]PIPERIDIN-3-AMINE	N-{5H,6H,7H-CYCLOPENTA[D]PYRIMIDIN-4-YL}-1-[(PYRIDIN-2-YL)METHYL]PIPERIDIN-3-AMINE;HMS3565H19;AKOS021730484	309.195346	1.89206	positive	mcescaf	pluskal_nencka_mce_5001_J9_id
PAMMMKKGLCUKDZ-UHFFFAOYSA-N	PAMMMKKGLCUKDZ	CC1CCc2c(C1)c(C#N)c(NC(=O)c1c(F)cccc1F)s2	CC1CCc2c(C1)c(C#N)c(NC(=O)c1c(F)cccc1F)s2	N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-difluorobenzamide	N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-difluorobenzamide;313405-32-2;Oprea1_820436;SCHEMBL3284924;AKOS024575222;N-(3-cyano-5-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-2,6-difluorobenzamide;F0301-0185;Row83054	332.079491	3.6756300000000017	negative	mcescaf	pluskal_nencka_mce_5001_J9_id
LEZTUTWSOVDBCA-UHFFFAOYSA-N	LEZTUTWSOVDBCA	Cc1ccc(N2CCN(CC(=O)N3CCC(Oc4ncc(C)cc4)C3)C2=O)cc1	Cc1ccc(N2CCN(CC(=O)N3CCC(Oc4ncc(C)cc4)C3)C2=O)cc1	1903365-34-3	1903365-34-3;1-(2-(3-((5-methylpyridin-2-yl)oxy)pyrrolidin-1-yl)-2-oxoethyl)-3-(p-tolyl)imidazolidin-2-one;1-(4-methylphenyl)-3-(2-{3-[(5-methylpyridin-2-yl)oxy]pyrrolidin-1-yl}-2-oxoethyl)imidazolidin-2-one;AKOS025353928;F6476-7299;1-(4-methylphenyl)-3-[2-[3-(5-methylpyridin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one;Row66748	394.200491	1.6679000000000006	positive	mcescaf	pluskal_nencka_mce_5001_J9_id
KKHSCNJEXSKHJP-UHFFFAOYSA-N	KKHSCNJEXSKHJP	Cc1c(N2CCC(C)CC2)nc(-c2cc(Cl)ccc2)nn1	Cc1c(N2CCC(C)CC2)nc(-c2cc(Cl)ccc2)nn1	3-(3-chlorophenyl)-6-methyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazine	3-(3-chlorophenyl)-6-methyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazine;AKOS021883193	302.129824	2.921380000000001	positive	mcescaf	pluskal_nencka_mce_5001_J9_id
IMXLONKIFCREOD-UHFFFAOYSA-N	IMXLONKIFCREOD	Cc1csc(-c2csc(Nc3cnccc3)n2)c1	Cc1csc(-c2csc(Nc3cnccc3)n2)c1	2034556-15-3	"2034556-15-3;Row83409;4-(4-methylthiophen-2-yl)-N-(pyridin-3-yl)thiazol-2-amine hydrochloride;N-[4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]pyridin-3-amine hydrochloride;AKOS026701288;F6477-5193;""4-(4-methylthiophen-2-yl)-N-pyridin-3-yl-1,3-thiazol-2-amine;hydrochloride"""	273.039439	3.122670000000001	both	mcescaf	pluskal_nencka_mce_5001_J9_id
QGMMOFZKYXZVMR-UHFFFAOYSA-N	QGMMOFZKYXZVMR	CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C	CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C	N-methyl-N'-({[4-methyl-5-(1-phenyl-4,5-dihydro-1H-benzo[g]indazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)urea	N-methyl-N'-({[4-methyl-5-(1-phenyl-4,5-dihydro-1H-benzo[g]indazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)urea;AO-476/43305801;N-(methylcarbamoyl)-2-[[4-methyl-5-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide;Row204263	473.163394	1.81362	both	mcescaf	pluskal_nencka_mce_5001_J10_id
ZAERYZFYKYXVEE-UHFFFAOYSA-N	ZAERYZFYKYXVEE	CCc1ccc(NC(=O)N2CCc3c(C2)c(=O)n2[nH]c(-c4ccccc4Cl)cc2n3)cc1	CCc1ccc(NC(=O)N2CCc3c(C2)c(=O)n2[nH]c(-c4ccccc4Cl)cc2n3)cc1	2-(2-chlorophenyl)-N-(4-ethylphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide	2-(2-chlorophenyl)-N-(4-ethylphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide;AKOS024448318;2-(2-chlorophenyl)-N~7~-(4-ethylphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide	447.146203	4.256520000000003	both	mcescaf	pluskal_nencka_mce_5001_J10_id
UQDDVJZSYBZOPD-UHFFFAOYSA-N	UQDDVJZSYBZOPD	O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1	O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1	N-(3-{4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl}phenyl)benzenesulfonamide	N-(3-{4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl}phenyl)benzenesulfonamide;N-[3-[4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]phenyl]benzenesulfonamide;STK665307;AKOS003393159;AKOS022020822;AO-080/43441474;Row196361	445.075071	3.628060000000003	negative	mcescaf	pluskal_nencka_mce_5001_J10_id
VNQDAVRXTAOFED-UHFFFAOYSA-N	VNQDAVRXTAOFED	COc1cc2c(cc1)nc(OC1CCNCC1)s2	COc1cc2c(cc1)nc(OC1CCNCC1)s2	CHEMBL4965989	"CHEMBL4965989;1421456-54-3;Row66510;6-methoxy-2-(piperidin-4-yloxy)benzo[d]thiazole hydrochloride;""6-methoxy-2-piperidin-4-yloxy-1,3-benzothiazole;hydrochloride"";6-METHOXY-2-(PIPERIDIN-4-YLOXY)-1,3-BENZOTHIAZOLE HYDROCHLORIDE;AKOS026700197;F2145-0973"	264.093249	1.0824599999999998	positive	mcescaf	pluskal_nencka_mce_5001_J10_id
UTDZENVBQMAAHN-UHFFFAOYSA-N	UTDZENVBQMAAHN	Cc1ccc(CNS(=O)(=O)c2c(C)nc3sc(C)nn23)o1	Cc1ccc(CNS(=O)(=O)c2c(C)nc3sc(C)nn23)o1	2,6-DIMETHYL-N-[(5-METHYLFURAN-2-YL)METHYL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-5-SULFONAMIDE	2,6-DIMETHYL-N-[(5-METHYLFURAN-2-YL)METHYL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-5-SULFONAMIDE;HMS3560N18;AKOS021902885	326.050732	1.2465	positive	mcescaf	pluskal_nencka_mce_5001_J10_id
WVFDLEJTZGUQFJ-UHFFFAOYSA-N	WVFDLEJTZGUQFJ	O=C1OC(Nc2nc(-c3cc(Br)ccc3)cs2)c2ccccc12	O=C1OC(Nc2nc(-c3cc(Br)ccc3)cs2)c2ccccc12	3-{[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino}-2-benzofuran-1(3H)-one	3-{[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino}-2-benzofuran-1(3H)-one;STL337095;AKOS001673546;AKOS021723945;EU-0015024;SR-01000908499;SR-01000908499-1;3-{[4-(3-BROMOPHENYL)-1,3-THIAZOL-2-YL]AMINO}-1,3-DIHYDRO-2-BENZOFURAN-1-ONE	385.972461	3.9836500000000017	positive	mcescaf	pluskal_nencka_mce_5001_J10_id
VLTUTGICGFLSJN-UHFFFAOYSA-N	VLTUTGICGFLSJN	Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1	Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1	2-[6-(5-METHYL-1,3,4-OXADIAZOL-2-YL)-1H-INDOL-1-YL]-N~1~-[3-(1-PYRROLIDINYLMETHYL)PHENYL]ACETAMIDE	2-[6-(5-METHYL-1,3,4-OXADIAZOL-2-YL)-1H-INDOL-1-YL]-N~1~-[3-(1-PYRROLIDINYLMETHYL)PHENYL]ACETAMIDE;AKOS021882633;BRD-K51939257-001-01-0;2-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl]-N-{3-[(pyrrolidin-1-yl)methyl]phenyl}acetamide	415.200825	2.9357500000000014	both	mcescaf	pluskal_nencka_mce_5001_J10_id
XXPHIAFZEFEHNU-UHFFFAOYSA-N	XXPHIAFZEFEHNU	O=C(OCn1nnc2ccccc2c1=O)C1(c2ccc(Cl)cc2)CCCC1	O=C(OCn1nnc2ccccc2c1=O)C1(c2ccc(Cl)cc2)CCCC1	454188-36-4	454188-36-4;(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)methyl 1-(4-chlorophenyl)cyclopentanecarboxylate;(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;ChemDiv3_008918;Oprea1_726416;HMS1498F08;AKOS001057388;(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;IDI1_026828;BRD-K67281460-001-01-2;Z18780770;F0624-0092;Row100569	383.103669	3.874360000000003	missing	mcescaf	pluskal_nencka_mce_5001_J10_id
WFDLQBSSYXKFIU-UHFFFAOYSA-N	WFDLQBSSYXKFIU	CCOCCCNc1ncc(-c2nnc(-c3ccc(C)cc3)o2)cc1	CCOCCCNc1ncc(-c2nnc(-c3ccc(C)cc3)o2)cc1	N-(3-ethoxypropyl)-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]pyridin-2-amine	N-(3-ethoxypropyl)-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]pyridin-2-amine;AKOS005058300	338.174276	2.750160000000001	positive	mcescaf	pluskal_nencka_mce_5001_J11_id
GRMVUDZXFBCDRT-UHFFFAOYSA-N	GRMVUDZXFBCDRT	CCn1c(=O)c(NCc2c(Cl)cc(F)cc2)nc2c1cncc2	CCn1c(=O)c(NCc2c(Cl)cc(F)cc2)nc2c1cncc2	AKOS024453654	AKOS024453654;2-[(2-chloro-4-fluorobenzyl)amino]-4-ethylpyrido[3,4-b]pyrazin-3(4H)-one;2-{[(2-chloro-4-fluorophenyl)methyl]amino}-4-ethyl-3H,4H-pyrido[3,4-b]pyrazin-3-one	332.084017	3.252150000000001	positive	mcescaf	pluskal_nencka_mce_5001_J11_id
FQGVLGXDSANUPW-UHFFFAOYSA-N	FQGVLGXDSANUPW	Cc1nnc(-c2cccs2)c2cn(-c3cc(Cl)ccc3)nc12	Cc1nnc(-c2cccs2)c2cn(-c3cc(Cl)ccc3)nc12	Row142374	Row142374	326.039295	3.4526600000000025	both	mcescaf	pluskal_nencka_mce_5001_J11_id
JNZDOQZSXDGGCY-UHFFFAOYSA-N	JNZDOQZSXDGGCY	Clc1cccc(CNCCCOc2ccccn2)c1Cl	Clc1cccc(CNCCCOc2ccccn2)c1Cl	N-(2,3-dichlorobenzyl)-3-(pyridin-2-yloxy)propan-1-amine	N-(2,3-dichlorobenzyl)-3-(pyridin-2-yloxy)propan-1-amine;STL115472;AKOS005737586;AN-465/43461062;N-(2,3-dichlorobenzyl)-N-[3-(2-pyridinyloxy)propyl]amine;Row182605	310.063968	3.4299800000000022	both	mcescaf	pluskal_nencka_mce_5001_J11_id
HWRJQTDXSJMRHX-UHFFFAOYSA-N	HWRJQTDXSJMRHX	Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)c(C)c1	Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)c(C)c1	2034356-33-5	2034356-33-5;mesityl(3-((4-methyl-4H-1,2,4-triazol-3-yl)sulfonyl)azetidin-1-yl)methanone;4-methyl-3-{[1-(2,4,6-trimethylbenzoyl)azetidin-3-yl]sulfonyl}-4H-1,2,4-triazole;AKOS026688863;F6471-8045;[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-(2,4,6-trimethylphenyl)methanone;Row64585	348.125611	0.7118099999999996	both	mcescaf	pluskal_nencka_mce_5001_J11_id
AMONBWLTWCSYTA-UHFFFAOYSA-N	AMONBWLTWCSYTA	O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1	O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1	2380099-22-7	2380099-22-7;1-[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]-1H-1,3-benzodiazole;AKOS039912653;[3-(Benzimidazol-1-yl)azetidin-1-yl]-(4,4-difluorocyclohexyl)methanone;Row60782	319.149619	2.8166800000000007	both	mcescaf	pluskal_nencka_mce_5001_J11_id
LDRKTXGPSYTDCN-UHFFFAOYSA-N	LDRKTXGPSYTDCN	CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1	CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1	N-(3-amino-3-oxopropyl)-N-benzyl-2-propoxybenzamide	N-(3-amino-3-oxopropyl)-N-benzyl-2-propoxybenzamide;AKOS003565963;AN-329/43465129;Row176275	340.178693	2.4213700000000005	missing	mcescaf	pluskal_nencka_mce_5001_J11_id
ALUQXSJARGBEOQ-UHFFFAOYSA-N	ALUQXSJARGBEOQ	O=C(c1cc2ccccc2oc1=O)c1coc2c1cc(O)c1ccccc12	O=C(c1cc2ccccc2oc1=O)c1coc2c1cc(O)c1ccccc12	3-[(5-hydroxynaphtho[1,2-b]furan-3-yl)carbonyl]-2H-chromen-2-one	3-[(5-hydroxynaphtho[1,2-b]furan-3-yl)carbonyl]-2H-chromen-2-one;3-(5-hydroxybenzo[g][1]benzofuran-3-carbonyl)chromen-2-one;AI-031/40848105;Row138332	356.068473	3.671800000000003	both	mcescaf	pluskal_nencka_mce_5001_J11_id
BPDAYKPSJZSFSW-UHFFFAOYSA-N	BPDAYKPSJZSFSW	CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccccc2)c1=O	CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccccc2)c1=O	892470-73-4	892470-73-4;ethyl 2-(3-benzyl-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)propanoate;ethyl 2-{3-benzyl-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl}propanoate;AKOS024593452;F0656-0098;ethyl 2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)propanoate;Row83688	327.133139	1.5771599999999997	positive	mcescaf	pluskal_nencka_mce_5001_J12_id
ZIRFJKFUUWDYMF-UHFFFAOYSA-N	ZIRFJKFUUWDYMF	CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2	CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2	AKOS005140686	AKOS005140686;AP-263/43479570;2-{4-[(6-propoxy-2-naphthyl)sulfonyl]-1-piperazinyl}ethanol;Row216536	378.161328	0.92836	positive	mcescaf	pluskal_nencka_mce_5001_J12_id
COMVRJADXMNKLR-UHFFFAOYSA-N	COMVRJADXMNKLR	CCN(CC)c1cc(O)c(C=Nc2c(C)cc(C)cc2C)cc1	CCN(CC)c1cc(O)c(C=Nc2c(C)cc(C)cc2C)cc1	5-(diethylamino)-2-[(mesitylimino)methyl]phenol	5-(diethylamino)-2-[(mesitylimino)methyl]phenol;Oprea1_275989;STK066084;AKOS000483696;AG-205/10560032;5-(diethylamino)-2-[(2,4,6-trimethylphenyl)iminomethyl]phenol;5-(diethylamino)-2-{(E)-[(2,4,6-trimethylphenyl)imino]methyl}phenol;Row115175	310.204513	3.471790000000002	positive	mcescaf	pluskal_nencka_mce_5001_J12_id
YMIZVEHBMGIBNT-UHFFFAOYSA-N	YMIZVEHBMGIBNT	CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1	CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1	2415487-60-2	2415487-60-2;6-cyclopropyl-3-{2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one;AKOS040718549;6-Cyclopropyl-3-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyrimidin-4-one;Row75527	303.149538	2.13416	positive	mcescaf	pluskal_nencka_mce_5001_J12_id
UMOUNYMKXJEVMB-UHFFFAOYSA-N	UMOUNYMKXJEVMB	CCCSc1c(C#N)c2c(CCCC2)c(N2CCCCC2)n1	CCCSc1c(C#N)c2c(CCCC2)c(N2CCCCC2)n1	1-(piperidin-1-yl)-3-(propylsulfanyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile	1-(piperidin-1-yl)-3-(propylsulfanyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile;1-piperidin-1-yl-3-(propylsulfanyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile;Oprea1_832796;AN-038/13609014;STK836016;AKOS001668462;1-piperidin-1-yl-3-propylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile;EU-0074467;SR-01000458666;SR-01000458666-1;Row165771	315.176919	3.671730000000002	positive	mcescaf	pluskal_nencka_mce_5001_J12_id
ZAGILYFEOKDHLX-UHFFFAOYSA-N	ZAGILYFEOKDHLX	COc1c(OC)cc(-c2nc3cc(C(=O)N(C)Cc4c(C)n(C)nc4)nn3c(C(F)(F)F)c2)cc1	COc1c(OC)cc(-c2nc3cc(C(=O)N(C)Cc4c(C)n(C)nc4)nn3c(C(F)(F)F)c2)cc1	5-(3,4-dimethoxyphenyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide	5-(3,4-dimethoxyphenyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;CBKinase1_009216;CBKinase1_021616;AN-329/43211162;STK341405;AKOS003341631;CCG-277763;5-(3,4-dimethoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;BRD-K83458805-001-01-0;Row172977	488.178373	2.0085299999999995	positive	mcescaf	pluskal_nencka_mce_5001_J12_id
UAIXOSYWFBODHZ-UHFFFAOYSA-N	UAIXOSYWFBODHZ	COc1cc2c(cc1)n(CCCNC(=O)Cn1c(C)ccc1C)cc2	COc1cc2c(cc1)n(CCCNC(=O)Cn1c(C)ccc1C)cc2	2-(2,5-dimethyl-1H-pyrrol-1-yl)-N-[3-(5-methoxy-1H-indol-1-yl)propyl]acetamide	2-(2,5-dimethyl-1H-pyrrol-1-yl)-N-[3-(5-methoxy-1H-indol-1-yl)propyl]acetamide;EiM08-39897;STL425261;AKOS025260187;AO-022/43512359;2-(2,5-DIMETHYLPYRROL-1-YL)-N-[3-(5-METHOXYINDOL-1-YL)PROPYL]ACETAMIDE;Row193788	339.194677	2.27449	positive	mcescaf	pluskal_nencka_mce_5001_J12_id
VGRCYMLWKSIGPG-UHFFFAOYSA-N	VGRCYMLWKSIGPG	O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1	O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1	1021228-72-7	1021228-72-7;N-(2-(4-(azepan-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide;N-{2-[4-(azepan-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-oxo-1-phenylpyrrolidine-3-carboxamide;AKOS024475725;VU0505446-1;F2902-0406;N-[2-[4-(azepan-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide;Row81089	447.238273	1.186360000000001	both	mcescaf	pluskal_nencka_mce_5001_J12_id
UKBJPUZZCDOMHJ-UHFFFAOYSA-N	UKBJPUZZCDOMHJ	CCCCN1C(SCC(=O)NC2CCCC2)=NS(=O)(=O)c2ccccc21	CCCCN1C(SCC(=O)NC2CCCC2)=NS(=O)(=O)c2ccccc21	933213-63-9	933213-63-9;2-[(4-butyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide;AKOS002080583;CCG-198998;SR-01000917867;SR-01000917867-1;F3167-0750;2-((4-butyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)-N-cyclopentylacetamide;2-[(4-butyl-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)thio]-N-cyclopentylacetamide;2-[(4-butyl-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide;2-[(4-BUTYL-1,1-DIOXIDO-4H-1,2,4-BENZOTHIADIAZIN-3-YL)SULFANYL]-N-CYCLOPENTYLACETAMIDE;Row83678	395.133734	2.6547800000000006	missing	mcescaf	pluskal_nencka_mce_5001_J13_id
KWPYJQIKEBJASS-UHFFFAOYSA-N	KWPYJQIKEBJASS	N#Cc1ccc(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)cc1	N#Cc1ccc(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)cc1	1796956-36-9	1796956-36-9;4-((7-(2-chlorophenyl)-1,4-thiazepan-4-yl)sulfonyl)benzonitrile;4-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzonitrile;4-{[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl}benzonitrile;AKOS024572616;F6481-1126;Row80421	392.041997	3.8631500000000014	missing	mcescaf	pluskal_nencka_mce_5001_J13_id
WLRBEXLXBJTXOC-UHFFFAOYSA-N	WLRBEXLXBJTXOC	COc1c(Br)cc(C2=CSC3=NCCN23)cc1	COc1c(Br)cc(C2=CSC3=NCCN23)cc1	3-(3-bromo-4-methoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole	3-(3-bromo-4-methoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;CHEMBL2220552;AKOS024269525;Row118087	309.977546	2.6573800000000007	positive	mcescaf	pluskal_nencka_mce_5001_J13_id
NJFAAAOMAMNFFY-UHFFFAOYSA-N	NJFAAAOMAMNFFY	COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1	COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1	methyl 5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-ylcarbamate	methyl 5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-ylcarbamate;AI-204/31756024;methyl N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]carbamate;Row139269	332.055481	2.69606	positive	mcescaf	pluskal_nencka_mce_5001_J13_id
DPXCHRVXCXHWAD-UHFFFAOYSA-N	DPXCHRVXCXHWAD	CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1	CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1	AKOS021862201	AKOS021862201;1-(2-fluorobenzoyl)-4-methanesulfonyl-1,4-diazepane;Z321308278	300.094392	0.87849	positive	mcescaf	pluskal_nencka_mce_5001_J13_id
CKXXYRZHDZVHHC-UHFFFAOYSA-N	CKXXYRZHDZVHHC	COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1	COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1	3-(4-chlorophenyl)-N-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]-4-(1H-pyrrol-1-yl)butanamide	3-(4-chlorophenyl)-N-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]-4-(1H-pyrrol-1-yl)butanamide;EiM08-38837;STL490937;AKOS032421817;AKOS037484581;AO-022/43512827;3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-(1H-pyrrol-1-yl)butanamide;Row194045	373.130553	2.7285700000000004	both	mcescaf	pluskal_nencka_mce_5001_J13_id
VKTHZNIOCQUFCN-UHFFFAOYSA-N	VKTHZNIOCQUFCN	CCC(Sc1nc2c(SCC2)c(=O)n1-c1ccc(C)cc1)C(=O)OC	CCC(Sc1nc2c(SCC2)c(=O)n1-c1ccc(C)cc1)C(=O)OC	686771-86-8	686771-86-8;methyl 2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)butanoate;methyl 2-{[3-(4-methylphenyl)-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}butanoate;AKOS024584864;methyl 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate;EU-0055696;F0579-0182;Row83470	376.091534	3.6172600000000026	positive	mcescaf	pluskal_nencka_mce_5001_J13_id
MDLJWBDTTCHGFB-UHFFFAOYSA-N	MDLJWBDTTCHGFB	O=C(Nc1c(Cl)c(Cl)ccc1)c1cnc(OC2CCSC2)cc1	O=C(Nc1c(Cl)c(Cl)ccc1)c1cnc(OC2CCSC2)cc1	N-(2,3-dichlorophenyl)-6-(thiolan-3-yloxy)pyridine-3-carboxamide	N-(2,3-dichlorophenyl)-6-(thiolan-3-yloxy)pyridine-3-carboxamide;2034237-44-8;N-(2,3-dichlorophenyl)-6-((tetrahydrothiophen-3-yl)oxy)nicotinamide;AKOS025317555;F6475-6715;Row66181	368.015304	3.627270000000002	negative	mcescaf	pluskal_nencka_mce_5001_J13_id
IFGSJFRXRAJDQZ-UHFFFAOYSA-N	IFGSJFRXRAJDQZ	O=S(=O)(Cc1ccc(Br)cc1)Nc1c2ncccc2ccc1	O=S(=O)(Cc1ccc(Br)cc1)Nc1c2ncccc2ccc1	(4-bromophenyl)-N-(8-quinolinyl)methanesulfonamide	(4-bromophenyl)-N-(8-quinolinyl)methanesulfonamide;AO-854/43450458;1-(4-bromophenyl)-N-quinolin-8-ylmethanesulfonamide;Row208134	375.988111	3.0754600000000014	positive	mcescaf	pluskal_nencka_mce_5001_J14_id
JITCIEVLVACGOO-UHFFFAOYSA-N	JITCIEVLVACGOO	O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1	O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1	1,7-bis(4-chlorophenyl)-2-thioxo-1,2,3,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrazin-6(5H)-one	1,7-bis(4-chlorophenyl)-2-thioxo-1,2,3,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrazin-6(5H)-one;MLS000698020;CHEMBL1571244;HMS2680D13;1,7-bis(4-chlorophenyl)-2-sulfanylidene-3,5-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-6-one;SMR000229550;Row203886	390.010887	2.989380000000001	both	mcescaf	pluskal_nencka_mce_5001_J14_id
HULDEQIBEVXFQD-UHFFFAOYSA-N	HULDEQIBEVXFQD	Clc1cc2c(cc1)Oc1ncnc(N3CCOCC3)c1N=C2	Clc1cc2c(cc1)Oc1ncnc(N3CCOCC3)c1N=C2	8-chloro-4-(4-morpholinyl)pyrimido[4,5-b][1,4]benzoxazepine	8-chloro-4-(4-morpholinyl)pyrimido[4,5-b][1,4]benzoxazepine;8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine;96830-40-9;MLS000079249;Oprea1_621862;CHEMBL1400173;HMS2440C08;STK524467;AKOS005458403;SMR000036365;AH-262/34870013;8-chloro-4-(morpholin-4-yl)pyrimido[4,5-b][1,4]benzoxazepine;Row134930	316.072703	1.08215	positive	mcescaf	pluskal_nencka_mce_5001_J14_id
VWNXXIMCDDGWMJ-UHFFFAOYSA-N	VWNXXIMCDDGWMJ	CC(C)CNC(=O)c1cc2c(cc1)C(=O)N(Cc1ccco1)C2=O	CC(C)CNC(=O)c1cc2c(cc1)C(=O)N(Cc1ccco1)C2=O	2-(2-furylmethyl)-N-isobutyl-1,3-dioxo-5-isoindolinecarboxamide	2-(2-furylmethyl)-N-isobutyl-1,3-dioxo-5-isoindolinecarboxamide;MLS001180534;CHEMBL1398808;HMS2844N07;STK266594;2-(furan-2-ylmethyl)-N-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide;AKOS003335430;SMR000477441;AN-979/41971429;2-(furan-2-ylmethyl)-N-(2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide;Row190458	326.126657	2.24276	both	mcescaf	pluskal_nencka_mce_5001_J14_id
HJAYMHYJHPMAJK-UHFFFAOYSA-N	HJAYMHYJHPMAJK	CCS(=O)(=O)N1CCC(C(=O)NCCN2C(C)CCCC2C)CC1	CCS(=O)(=O)N1CCC(C(=O)NCCN2C(C)CCCC2C)CC1	705960-00-5	705960-00-5;N-(2-(2,6-dimethylpiperidin-1-yl)ethyl)-1-(ethylsulfonyl)piperidine-4-carboxamide;N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide;N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1-(ethanesulfonyl)piperidine-4-carboxamide;AKOS024602303;EU-0064440;SR-01000145176;SR-01000145176-1;F0920-7378;Row73016	359.224263	1.4272000000000011	both	mcescaf	pluskal_nencka_mce_5001_J14_id
CTCWMRWJWVMYPQ-UHFFFAOYSA-N	CTCWMRWJWVMYPQ	COc1c(OC)cc2C(Nc3ccc(I)cc3)=NC3(CCCC3)Cc2c1	COc1c(OC)cc2C(Nc3ccc(I)cc3)=NC3(CCCC3)Cc2c1	N-(6,7-dimethoxy-3,4-dihydrospiro[isoquinoline-3,1'-cyclopentane]-1(2H)-ylidene)-4-iodoaniline	N-(6,7-dimethoxy-3,4-dihydrospiro[isoquinoline-3,1'-cyclopentane]-1(2H)-ylidene)-4-iodoaniline;STL168522;AKOS001692127;N-(4-iodophenyl)-6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclopentane]-1-amine;AK-968/40945913;BRD-K35659148-001-01-8;N-[(1'Z)-6',7'-dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinolin]-1'(4'H)-ylidene]-4-iodoaniline;Row159430	462.080426	3.6211500000000014	positive	mcescaf	pluskal_nencka_mce_5001_J14_id
PJNAJYMBARKRKX-UHFFFAOYSA-N	PJNAJYMBARKRKX	CCn1cc(Br)c(C(=O)NC(=S)Nc2c(C)n(C)nc2)n1	CCn1cc(Br)c(C(=O)NC(=S)Nc2c(C)n(C)nc2)n1	4-bromo-N-[(1,5-dimethyl-1H-pyrazol-4-yl)carbamothioyl]-1-ethyl-1H-pyrazole-3-carboxamide	4-bromo-N-[(1,5-dimethyl-1H-pyrazol-4-yl)carbamothioyl]-1-ethyl-1H-pyrazole-3-carboxamide;N-[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]-N'-(1,5-dimethyl-1H-pyrazol-4-yl)thiourea;STK301344;AKOS003762268;4-bromo-N-[(1,5-dimethylpyrazol-4-yl)carbamothioyl]-1-ethylpyrazole-3-carboxamide;AK-968/41018468;Row159941	370.021142	1.3441899999999998	positive	mcescaf	pluskal_nencka_mce_5001_J14_id
NSMRKGLEXFZFIO-UHFFFAOYSA-N	NSMRKGLEXFZFIO	CCc1ccc(NC(=O)c2c(C)nc(-c3cccn3CC)s2)cc1	CCc1ccc(NC(=O)c2c(C)nc(-c3cccn3CC)s2)cc1	2-(1-ETHYL-1H-PYRROL-2-YL)-N-(4-ETHYLPHENYL)-4-METHYL-1,3-THIAZOLE-5-CARBOXAMIDE	2-(1-ETHYL-1H-PYRROL-2-YL)-N-(4-ETHYLPHENYL)-4-METHYL-1,3-THIAZOLE-5-CARBOXAMIDE;HMS3554O08;AKOS005048148	339.140533	3.829860000000002	both	mcescaf	pluskal_nencka_mce_5001_J14_id
FQBOYPKPJMYBGZ-UHFFFAOYSA-N	FQBOYPKPJMYBGZ	Cc1c(C)cc(C(=O)N2CCN(C(=O)c3cc(C)c(C)cc3)C(C)C2)cc1	Cc1c(C)cc(C(=O)N2CCN(C(=O)c3cc(C)c(C)cc3)C(C)C2)cc1	1,4-bis(3,4-dimethylbenzoyl)-2-methylpiperazine	1,4-bis(3,4-dimethylbenzoyl)-2-methylpiperazine;457960-64-4;[4-(3,4-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,4-dimethylphenyl)methanone;Oprea1_028974;Oprea1_652610;MLS000085016;IFLab1_004397;HMS1424H19;AKOS001647687;AKOS016339103;IDI1_010152;NCGC00045237-02;SMR000019362;EU-0010635;AG-690/15438196;SR-01000485441;SR-01000485441-1;Z1285361848;[4-(3,4-Dimethyl-benzoyl)-2-methyl-piperazin-1-yl]-(3,4-dimethyl-phenyl)-methano;Row128789	364.215078	3.5787200000000023	positive	mcescaf	pluskal_nencka_mce_5001_J15_id
QLJYCZIMCZLRPF-UHFFFAOYSA-N	QLJYCZIMCZLRPF	CCCNC(=O)C1CCCN(c2nnc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1	CCCNC(=O)C1CCCN(c2nnc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1	N-PROPYL-1-(6-{[({[4-(TRIFLUOROMETHYL)PHENYL]METHYL}CARBAMOYL)METHYL]SULFANYL}PYRIDAZIN-3-YL)PIPERIDINE-3-CARBOXAMIDE	N-PROPYL-1-(6-{[({[4-(TRIFLUOROMETHYL)PHENYL]METHYL}CARBAMOYL)METHYL]SULFANYL}PYRIDAZIN-3-YL)PIPERIDINE-3-CARBOXAMIDE;AKOS021780322	495.191581	3.0484600000000013	both	mcescaf	pluskal_nencka_mce_5001_J15_id
ZDLVWXCTVHHHDY-UHFFFAOYSA-N	ZDLVWXCTVHHHDY	O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1	O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1	1-({1-[(2-CHLORO-6-FLUOROPHENYL)METHANESULFONYL]PIPERIDIN-4-YL}METHYL)AZEPANE	1-({1-[(2-CHLORO-6-FLUOROPHENYL)METHANESULFONYL]PIPERIDIN-4-YL}METHYL)AZEPANE;AKOS005059402	402.154405	3.842190000000003	positive	mcescaf	pluskal_nencka_mce_5001_J15_id
UJPWPDPUXLNLSY-UHFFFAOYSA-N	UJPWPDPUXLNLSY	CCCCN1C(=O)NC(NC(=O)c2cc(Cl)ccc2)(C(F)(F)F)C1=O	CCCCN1C(=O)NC(NC(=O)c2cc(Cl)ccc2)(C(F)(F)F)C1=O	N-[1-butyl-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-3-chlorobenzamide	N-[1-butyl-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-3-chlorobenzamide;N-[1-butyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-chlorobenzamide;AG-389/41558497;Row119613	377.075404	2.6255900000000008	negative	mcescaf	pluskal_nencka_mce_5001_J15_id
CPZYJADHEFXIAQ-UHFFFAOYSA-N	CPZYJADHEFXIAQ	CCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccn3)CC1)[nH]c1c2C(=O)CC(C)(C)C1	CCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccn3)CC1)[nH]c1c2C(=O)CC(C)(C)C1	6-ETHYL-2,2-DIMETHYL-7-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL}-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-4-ONE	6-ETHYL-2,2-DIMETHYL-7-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL}-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-4-ONE;HMS3505P09;AKOS002033561;CCG-181921	466.203862	2.7101300000000004	both	mcescaf	pluskal_nencka_mce_5001_J15_id
ZOOVYGYVTXEBQO-UHFFFAOYSA-N	ZOOVYGYVTXEBQO	CCc1c(F)c(N2CCCN(c3nc4c(scc4)c(=O)n3C)CC2)ncn1	CCc1c(F)c(N2CCCN(c3nc4c(scc4)c(=O)n3C)CC2)ncn1	2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-3-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one	2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-3-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one;2640830-49-3;AKOS040731675;F6796-4887;Row80931	388.148159	1.85874	positive	mcescaf	pluskal_nencka_mce_5001_J15_id
YLNBMXCVZHFHGQ-UHFFFAOYSA-N	YLNBMXCVZHFHGQ	CC(C)C(NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1	CC(C)C(NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1	Row192368	Row192368	497.211505	3.469990000000002	negative	mcescaf	pluskal_nencka_mce_5001_J15_id
XNRHJBOXFUZRKY-UHFFFAOYSA-N	XNRHJBOXFUZRKY	CCOC(=O)c1c(O)ccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)c1	CCOC(=O)c1c(O)ccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)c1	ethyl 2-hydroxy-5-{[2-(4-isobutylphenyl)propanoyl]amino}benzoate	ethyl 2-hydroxy-5-{[2-(4-isobutylphenyl)propanoyl]amino}benzoate;AN-652/43162838;ethyl 2-hydroxy-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate;Row187030	369.194008	3.5024500000000023	both	mcescaf	pluskal_nencka_mce_5001_J15_id
JATPNPAWEDPXRZ-UHFFFAOYSA-N	JATPNPAWEDPXRZ	Cc1cn(-c2ncnc(NCc3cc(N4CCOCC4)ncc3)c2)nc1	Cc1cn(-c2ncnc(NCc3cc(N4CCOCC4)ncc3)c2)nc1	6-(4-methyl-1H-pyrazol-1-yl)-N-{[2-(morpholin-4-yl)pyridin-4-yl]methyl}pyrimidin-4-amine	6-(4-methyl-1H-pyrazol-1-yl)-N-{[2-(morpholin-4-yl)pyridin-4-yl]methyl}pyrimidin-4-amine;2549005-57-2;AKOS040730767;F6791-6898;Row71156	351.180758	0.7537699999999996	positive	mcescaf	pluskal_nencka_mce_5001_J16_id
ZKHHCFIICWBJFC-UHFFFAOYSA-N	ZKHHCFIICWBJFC	COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2	COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2	946237-56-5	946237-56-5;2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-N-(2-methoxyethyl)-3-(2-methylpropyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide;2-((2-(4-fluorophenyl)-2-oxoethyl)thio)-3-isobutyl-N-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide;AKOS001956700;VU0514345-1;F3222-2609;2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide;Row101941	471.162806	3.796840000000003	both	mcescaf	pluskal_nencka_mce_5001_J16_id
WUIPKVXSZJTSSV-UHFFFAOYSA-N	WUIPKVXSZJTSSV	Brc1cc2c(cc1)NC(c1cccs1)C1CCOC21	Brc1cc2c(cc1)NC(c1cccs1)C1CCOC21	STL233467	STL233467;AKOS025273566;8-bromo-4-(thiophen-2-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;Row163706	334.997947	4.264970000000003	positive	mcescaf	pluskal_nencka_mce_5001_J16_id
OHKRIYXZAKMMMB-UHFFFAOYSA-N	OHKRIYXZAKMMMB	Cc1c(C(=O)O)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)[nH]2	Cc1c(C(=O)O)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)[nH]2	1434643-23-8	1434643-23-8;3-(1-(tert-Butoxy)-2-methyl-1-oxopropan-2-yl)-5-methyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylic acid;SCHEMBL14945132;CS-B1627;AKOS037650772;CS-15292;C13256;3-(1-(tert-Butoxy)-2-methyl-1-oxopropan-2-yl)-5-methyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylicacid	368.104207	3.096660000000001	negative	mcescaf	pluskal_nencka_mce_5001_J16_id
LFYUKZGRCHJXJY-UHFFFAOYSA-N	LFYUKZGRCHJXJY	CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1c(C)c(C)no1	CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1c(C)c(C)no1	ethyl 4-({2-[(3,4-dimethyl-5-isoxazolyl)amino]-2-oxoethyl}sulfanyl)-2-(methylsulfanyl)-5-pyrimidinecarboxylate	ethyl 4-({2-[(3,4-dimethyl-5-isoxazolyl)amino]-2-oxoethyl}sulfanyl)-2-(methylsulfanyl)-5-pyrimidinecarboxylate;AI-204/41057304;ethyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate;Row139459	382.076947	1.95008	both	mcescaf	pluskal_nencka_mce_5001_J16_id
OQEQJZMJTCNSRI-UHFFFAOYSA-N	OQEQJZMJTCNSRI	CCc1noc(C2(NC(=O)c3cc(-c4ccccc4)n[nH]3)CCCCC2)n1	CCc1noc(C2(NC(=O)c3cc(-c4ccccc4)n[nH]3)CCCCC2)n1	N-[1-(3-ETHYL-1,2,4-OXADIAZOL-5-YL)CYCLOHEXYL]-3-PHENYL-1H-PYRAZOLE-5-CARBOXAMIDE	N-[1-(3-ETHYL-1,2,4-OXADIAZOL-5-YL)CYCLOHEXYL]-3-PHENYL-1H-PYRAZOLE-5-CARBOXAMIDE;AKOS024446250	365.185175	3.067350000000001	both	mcescaf	pluskal_nencka_mce_5001_J16_id
NXQCKDNMDMGVKK-UHFFFAOYSA-N	NXQCKDNMDMGVKK	CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(I)cc2)C1=O	CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(I)cc2)C1=O	ethyl S-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]cysteinate	ethyl S-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]cysteinate;ethyl 2-amino-3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;1076263-39-2;AJ-292/40762752;STK184797;AKOS001675291;AKOS022000233;EU-0078578;ethyl 2-amino-3-{[1-(4-iodophenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}propanoate;ETHYL 2-AMINO-3-{[1-(4-IODOPHENYL)-2,5-DIOXOPYRROLIDIN-3-YL]SULFANYL}PROPANOATE;Row140840	447.995376	1.1660900000000003	both	mcescaf	pluskal_nencka_mce_5001_J16_id
QDIOBBHRAVYZSK-UHFFFAOYSA-N	QDIOBBHRAVYZSK	Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1	Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1	1421449-41-3	1421449-41-3;4-chloro-N-(2-((2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl)amino)ethyl)benzamide;4-chloro-N-[2-({2-methyl-6-[(pyridin-2-yl)amino]pyrimidin-4-yl}amino)ethyl]benzamide;4-chloro-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide;AKOS024551432;VU0545595-1;F6363-0864;Row90446	382.130887	2.16767	both	mcescaf	pluskal_nencka_mce_5001_J16_id
SCYMZFIBGHCJIG-UHFFFAOYSA-N	SCYMZFIBGHCJIG	CSc1ncc(CC(=O)O)c(Sc2ccc(Cl)cc2)n1	CSc1ncc(CC(=O)O)c(Sc2ccc(Cl)cc2)n1	[4-[(4-chlorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinyl]acetic acid	[4-[(4-chlorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinyl]acetic acid;AE-641/30111022;SCHEMBL1226899;2-[4-(4-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidin-5-yl]acetic acid;AKOS005067440;Row107105	325.995047	3.2514600000000016	positive	mcescaf	pluskal_nencka_mce_5001_J17_id
DUISFSOCQODZTR-UHFFFAOYSA-N	DUISFSOCQODZTR	O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1	O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1	3-[1-(5-Bromopyrimidin-2-yl)azetidin-3-yl]imidazolidine-2,4-dione	3-[1-(5-Bromopyrimidin-2-yl)azetidin-3-yl]imidazolidine-2,4-dione;2380172-18-7;AKOS040720169;Row57617	311.001787	-0.4011100000000001	positive	mcescaf	pluskal_nencka_mce_5001_J17_id
HFRYZYZRMDGKCL-UHFFFAOYSA-N	HFRYZYZRMDGKCL	CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1	CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1	2-(isopropylthio)-5-{4-[5-(isopropylthio)-1,3,4-oxadiazol-2-yl]butyl}-1,3,4-oxadiazole	2-(isopropylthio)-5-{4-[5-(isopropylthio)-1,3,4-oxadiazol-2-yl]butyl}-1,3,4-oxadiazole;2-propan-2-ylsulfanyl-5-[4-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)butyl]-1,3,4-oxadiazole;AP-533/40760052;Row220735	342.118418	3.6935600000000015	positive	mcescaf	pluskal_nencka_mce_5001_J17_id
PZZBPGVTOKKJEP-UHFFFAOYSA-N	PZZBPGVTOKKJEP	Cc1c2NC(=O)C(C#N)C(c3c(F)cccc3Cl)c2n[nH]1	Cc1c2NC(=O)C(C#N)C(c3c(F)cccc3Cl)c2n[nH]1	AT-417/43503895	AT-417/43503895;7-(2-chloro-6-fluorophenyl)-3-methyl-5-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-b]pyridine-6-carbonitrile;Row239219	304.052717	2.1896599999999995	negative	mcescaf	pluskal_nencka_mce_5001_J17_id
RYDHDDQDFCKJRQ-UHFFFAOYSA-N	RYDHDDQDFCKJRQ	COC(=O)c1cc(C)c(NC(=O)CNC(=O)C2CCCCC2)cc1	COC(=O)c1cc(C)c(NC(=O)CNC(=O)C2CCCCC2)cc1	433321-75-6	433321-75-6;methyl 4-(2-(cyclohexanecarboxamido)acetamido)-3-methylbenzoate;SMR000071440;MLS000063144;CHEMBL1540075;HMS1659C04;HMS2376F24;methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate;AKOS002202605;VU0187623-4;SR-01000246445;SR-01000246445-1;F3072-0066;methyl 4-{[N-(cyclohexylcarbonyl)glycyl]amino}-3-methylbenzoate;Row83848	332.173607	1.926589999999999	both	mcescaf	pluskal_nencka_mce_5001_J17_id
WVRFRAUUOIILQE-UHFFFAOYSA-N	WVRFRAUUOIILQE	O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1	O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1	2319726-94-6	2319726-94-6;4-[3-(2-Fluorophenyl)propanoyl]-1-(5-fluoropyrimidin-2-yl)piperazin-2-one;4-(3-(2-Fluorophenyl)propanoyl)-1-(5-fluoropyrimidin-2-yl)piperazin-2-one;AKOS040705528;Row89332	346.124132	1.12748	positive	mcescaf	pluskal_nencka_mce_5001_J17_id
QVHNMDKAKNHUGV-UHFFFAOYSA-N	QVHNMDKAKNHUGV	Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1	Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1	2-(cyclohexylamino)-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide	2-(cyclohexylamino)-N-(2,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide;CHEMBL4983831;AKOS021882914	351.12169	3.8559800000000015	both	mcescaf	pluskal_nencka_mce_5001_J17_id
WTLRFCJYJXSRMH-UHFFFAOYSA-N	WTLRFCJYJXSRMH	CCCC1=NNC2C(=O)N(Cc3ccc(Cl)cc3)C=CN12	CCCC1=NNC2C(=O)N(Cc3ccc(Cl)cc3)C=CN12	7-[(4-chlorophenyl)methyl]-3-propyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one	7-[(4-chlorophenyl)methyl]-3-propyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;946237-23-6;Row84644	304.109089	2.4435900000000004	missing	mcescaf	pluskal_nencka_mce_5001_J17_id
UUYOALMKYWLMHE-UHFFFAOYSA-N	UUYOALMKYWLMHE	O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1	O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1	N-(1,2-BENZOXAZOL-3-YL)-N'-[2-(4-CHLOROPHENYL)ETHYL]BUTANEDIAMIDE	N-(1,2-BENZOXAZOL-3-YL)-N'-[2-(4-CHLOROPHENYL)ETHYL]BUTANEDIAMIDE;AKOS005043967	371.103669	2.6950600000000007	both	mcescaf	pluskal_nencka_mce_5001_J18_id
JCKOHKYUDDGDBQ-UHFFFAOYSA-N	JCKOHKYUDDGDBQ	CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1	CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1	AKOS021738561	AKOS021738561;AKOS027623667;5-(4-TERT-BUTYLBENZENESULFONYL)-1H,4H,5H,6H,7H-IMIDAZO[4,5-C]PYRIDINE	319.135448	2.18206	both	mcescaf	pluskal_nencka_mce_5001_J18_id
QWIWBVKUMVJBHT-UHFFFAOYSA-N	QWIWBVKUMVJBHT	CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1	CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1	N-(2-FLUORO-4-METHYLPHENYL)-2-[6-(3-PROPYL-1,2,4-OXADIAZOL-5-YL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL]ACETAMIDE	N-(2-FLUORO-4-METHYLPHENYL)-2-[6-(3-PROPYL-1,2,4-OXADIAZOL-5-YL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL]ACETAMIDE;AKOS021904824	394.155352	2.22155	positive	mcescaf	pluskal_nencka_mce_5001_J18_id
MFBMMWHOTQESCT-UHFFFAOYSA-N	MFBMMWHOTQESCT	CN(C1CCN(c2c3c(ncn2)ncn3C)CC1)S(C)(=O)=O	CN(C1CCN(c2c3c(ncn2)ncn3C)CC1)S(C)(=O)=O	N-methyl-N-[1-(7-methyl-7H-purin-6-yl)piperidin-4-yl]methanesulfonamide	N-methyl-N-[1-(7-methyl-7H-purin-6-yl)piperidin-4-yl]methanesulfonamide;2549051-18-3;AKOS040730018;F6788-8515;Row61446	324.136845	-0.5855299999999986	both	mcescaf	pluskal_nencka_mce_5001_J18_id
MCDNHFQUQUDJGP-UHFFFAOYSA-N	MCDNHFQUQUDJGP	Cc1ccc(CNC(=O)CCC2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)o1	Cc1ccc(CNC(=O)CCC2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)o1	N-(4-CHLOROPHENYL)-3-(2-{[(5-METHYLFURAN-2-YL)METHYL]CARBAMOYL}ETHYL)PIPERIDINE-1-CARBOXAMIDE	N-(4-CHLOROPHENYL)-3-(2-{[(5-METHYLFURAN-2-YL)METHYL]CARBAMOYL}ETHYL)PIPERIDINE-1-CARBOXAMIDE;AKOS021901664	403.166269	4.091890000000003	both	mcescaf	pluskal_nencka_mce_5001_J18_id
BANHYNPBKHVELS-UHFFFAOYSA-N	BANHYNPBKHVELS	CCc1nc(N2CCC(C(N)=O)CC2)c2oc3ccccc3c2n1	CCc1nc(N2CCC(C(N)=O)CC2)c2oc3ccccc3c2n1	861643-87-0	861643-87-0;1-(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-{4-ethyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carboxamide;STL348111;AKOS022109435;SR-01000918525;SR-01000918525-1;F3277-0117;1-(2-ethyl[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide;Row75455	324.158626	1.34794	positive	mcescaf	pluskal_nencka_mce_5001_J18_id
SQIYFZCKECZXTB-UHFFFAOYSA-N	SQIYFZCKECZXTB	Cn1nc(C(=O)NCc2noc(-c3ccc(Cl)cc3)c2)ccc1=O	Cn1nc(C(=O)NCc2noc(-c3ccc(Cl)cc3)c2)ccc1=O	1210882-45-3	1210882-45-3;N-((5-(4-chlorophenyl)isoxazol-3-yl)methyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide;N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide;AKOS024652278;F2493-2737;N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide;Row71457	344.067618	2.42915	both	mcescaf	pluskal_nencka_mce_5001_J18_id
YRTZPUGQEJSFCM-UHFFFAOYSA-N	YRTZPUGQEJSFCM	c1ccc(Nc2nc(Cc3cscc3)cs2)nc1	c1ccc(Nc2nc(Cc3cscc3)cs2)nc1	2034619-90-2	"2034619-90-2;Row82582;N-(pyridin-2-yl)-4-(thiophen-3-ylmethyl)thiazol-2-amine hydrochloride;N-{4-[(thiophen-3-yl)methyl]-1,3-thiazol-2-yl}pyridin-2-amine hydrochloride;""N-pyridin-2-yl-4-(thiophen-3-ylmethyl)-1,3-thiazol-2-amine;hydrochloride"";AKOS026701310;F6477-5302"	273.039439	3.063360000000001	positive	mcescaf	pluskal_nencka_mce_5001_J18_id
IGLUHVTWGUNZDA-UHFFFAOYSA-N	IGLUHVTWGUNZDA	O=C(Cc1ccc(-n2c(=O)[nH]c3c(scc3)c2=O)cc1)N1CCC(N2CCCCC2)CC1	O=C(Cc1ccc(-n2c(=O)[nH]c3c(scc3)c2=O)cc1)N1CCC(N2CCCCC2)CC1	MFCD09980529	MFCD09980529;AKOS001774715;EU-0022637;3-{4-[2-(1,4'-bipiperidin-1'-yl)-2-oxoethyl]phenyl}thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione;1216775-96-0;Row86978	452.188212	3.8865400000000014	both	mcescaf	pluskal_nencka_mce_5001_J19_id
VVCOJAMRPIHKEJ-UHFFFAOYSA-N	VVCOJAMRPIHKEJ	CN(C1CCN(c2nc3ccccc3o2)C1)S(=O)(=O)Cc1ccccc1	CN(C1CCN(c2nc3ccccc3o2)C1)S(=O)(=O)Cc1ccccc1	N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide	N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide;2549020-71-3;AKOS040730087;F6788-9420;Row83965	371.130363	2.00456	positive	mcescaf	pluskal_nencka_mce_5001_J19_id
QIHMNRVVGFQXCL-UHFFFAOYSA-N	QIHMNRVVGFQXCL	O=C(CSc1nc2c(scc2)c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1	O=C(CSc1nc2c(scc2)c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1	2-{[3-(4-FLUOROPHENYL)-4-OXO-3H,4H-THIENO[3,2-D]PYRIMIDIN-2-YL]SULFANYL}-N-(4H-1,2,4-TRIAZOL-3-YL)ACETAMIDE	2-{[3-(4-FLUOROPHENYL)-4-OXO-3H,4H-THIENO[3,2-D]PYRIMIDIN-2-YL]SULFANYL}-N-(4H-1,2,4-TRIAZOL-3-YL)ACETAMIDE;HMS3558L05;AKOS005050777	402.036894	2.228039999999999	both	mcescaf	pluskal_nencka_mce_5001_J19_id
QXRPGEDZRSIAIB-UHFFFAOYSA-N	QXRPGEDZRSIAIB	O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1	O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1	2034305-80-9	2034305-80-9;N-((3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl)methyl)-3-phenylpropanamide;N-{[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenylpropanamide;N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylpropanamide;AKOS032462554;F6559-3606;Row61772	349.160183	3.447370000000002	both	mcescaf	pluskal_nencka_mce_5001_J19_id
HFDFLQAJFCKNLJ-UHFFFAOYSA-N	HFDFLQAJFCKNLJ	Cc1nc(-c2cc3ccccc3nc2N2CCN(C(=O)C3CC3)CC2)no1	Cc1nc(-c2cc3ccccc3nc2N2CCN(C(=O)C3CC3)CC2)no1	2-(4-CYCLOPROPANECARBONYLPIPERAZIN-1-YL)-3-(5-METHYL-1,2,4-OXADIAZOL-3-YL)QUINOLINE	2-(4-CYCLOPROPANECARBONYLPIPERAZIN-1-YL)-3-(5-METHYL-1,2,4-OXADIAZOL-3-YL)QUINOLINE;HMS3459G07;AKOS001873154	363.169525	1.40806	positive	mcescaf	pluskal_nencka_mce_5001_J19_id
KVOUPYWUBUIKJL-UHFFFAOYSA-N	KVOUPYWUBUIKJL	Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCc2ccccc2C1	Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCc2ccccc2C1	2-{[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-1,2,3,4-tetrahydroisoquinoline	2-{[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-1,2,3,4-tetrahydroisoquinoline;CBMicro_000458;SMSF0008388;STK838571;AKOS000556878;CB01687;CCG-115980;2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;BIM-0000458.P001;EU-0016528;AK-968/12119903;2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(3,4-dihydroisoquinolin-2(1H)-yl)ethanone;2-[4-BROMO-5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1-[3,4-DIHYDRO-2(1H)-ISOQUINOLINYL]-1-ETHANONE;Row151132	401.035059	3.3388800000000014	missing	mcescaf	pluskal_nencka_mce_5001_J19_id
YTXJNQZEFJNXCX-UHFFFAOYSA-N	YTXJNQZEFJNXCX	CC(C(=O)Nc1cc(Cl)c(F)cc1)N1C(=O)c2ccccc2S1(=O)=O	CC(C(=O)Nc1cc(Cl)c(F)cc1)N1C(=O)c2ccccc2S1(=O)=O	899996-74-8	899996-74-8;N-(3-chloro-4-fluorophenyl)-2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)propanamide;N-(3-chloro-4-fluorophenyl)-2-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-yl)propanamide;AKOS024676696;VU0495868-1;F2750-0053;N-(3-chloro-4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide;Row89158	382.019034	2.10747	negative	mcescaf	pluskal_nencka_mce_5001_J19_id
PJVMRPXCZQMDGG-UHFFFAOYSA-N	PJVMRPXCZQMDGG	CC(C)CC(NC(=O)c1cc2ccccc2c(=O)s1)c1nnc2ccccn12	CC(C)CC(NC(=O)c1cc2ccccc2c(=O)s1)c1nnc2ccccn12	STL561336	STL561336;AKOS037622273;N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1-oxo-1H-isothiochromene-3-carboxamide;Row194938	392.130697	3.9692400000000014	both	mcescaf	pluskal_nencka_mce_5001_J19_id
YHKGITNAJGGCBZ-UHFFFAOYSA-N	YHKGITNAJGGCBZ	COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1	COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1	946334-52-7	946334-52-7;methyl 2-((2-methyl-7-phenylthiazolo[4,5-d]pyridazin-4-yl)thio)acetate;methyl 2-({2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl}sulfanyl)acetate;methyl 2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetate;AKOS016388755;SR-01000913060;SR-01000913060-1;F2480-0095;Row88833	331.044919	2.3556600000000003	positive	mcescaf	pluskal_nencka_mce_5001_J20_id
FTUFQXIKSKFKQO-UHFFFAOYSA-N	FTUFQXIKSKFKQO	COc1cccc(-c2cn3nc(C4CCCCC4)sc3n2)c1	COc1cccc(-c2cn3nc(C4CCCCC4)sc3n2)c1	2-cyclohexyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole	2-cyclohexyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole;AKOS001874838;CCG-150270;Row234933	313.124883	3.402750000000002	positive	mcescaf	pluskal_nencka_mce_5001_J20_id
VROHGNXCTIWHOM-UHFFFAOYSA-N	VROHGNXCTIWHOM	CCc1cc(=O)n2c(n1)SCC2CC(=O)NCc1ccncc1	CCc1cc(=O)n2c(n1)SCC2CC(=O)NCc1ccncc1	953009-52-4	953009-52-4;2-{7-ethyl-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-[(pyridin-4-yl)methyl]acetamide;AKOS024652710;F2495-0748;2-(7-ethyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)acetamide;Row63772	330.115047	2.23646	positive	mcescaf	pluskal_nencka_mce_5001_J20_id
ZWZWLWJYFWBLBC-UHFFFAOYSA-N	ZWZWLWJYFWBLBC	Cc1nonc1NC(=O)C(C)Oc1ccc(C(C)(C)C)cc1	Cc1nonc1NC(=O)C(C)Oc1ccc(C(C)(C)C)cc1	2-(4-tert-butylphenoxy)-N-(4-methyl-1,2,5-oxadiazol-3-yl)propanamide	2-(4-tert-butylphenoxy)-N-(4-methyl-1,2,5-oxadiazol-3-yl)propanamide;STL206876;AKOS002335566;AKOS016326968;Row234599	303.158292	2.12908	negative	mcescaf	pluskal_nencka_mce_5001_J20_id
KHPJXQSATGBYHJ-UHFFFAOYSA-N	KHPJXQSATGBYHJ	O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1	O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1	STL490949	STL490949;AKOS037484588;3-phenyl-2-(1H-pyrrol-1-yl)-N-(tetrazolo[1,5-a]pyridin-8-yl)propanamide;Row193992	332.138559	1.6987699999999997	negative	mcescaf	pluskal_nencka_mce_5001_J20_id
KGCGQTIYMUDVAO-UHFFFAOYSA-N	KGCGQTIYMUDVAO	O=C(CSCc1ccccc1)NCC1(c2cscc2)CC1	O=C(CSCc1ccccc1)NCC1(c2cscc2)CC1	2-(benzylsulfanyl)-N-{[1-(thiophen-3-yl)cyclopropyl]methyl}acetamide	2-(benzylsulfanyl)-N-{[1-(thiophen-3-yl)cyclopropyl]methyl}acetamide;2549005-92-5;AKOS040697238;Row99286	317.090806	3.7198800000000025	positive	mcescaf	pluskal_nencka_mce_5001_J20_id
YARPGMCVOVAWLP-UHFFFAOYSA-N	YARPGMCVOVAWLP	CCCc1cc(=O)nc(SCC(=O)Nc2c(C#N)c3c(CCC3)s2)[nH]1	CCCc1cc(=O)nc(SCC(=O)Nc2c(C#N)c3c(CCC3)s2)[nH]1	Row235177	Row235177	374.087118	3.0675100000000013	both	mcescaf	pluskal_nencka_mce_5001_J20_id
UDFFUOHEBDMEQK-UHFFFAOYSA-N	UDFFUOHEBDMEQK	O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1	O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1	N-(2-((6-(1H-pyrazol-1-yl)pyridazin-3-yl)amino)ethyl)cyclohexanecarboxamide	N-(2-((6-(1H-pyrazol-1-yl)pyridazin-3-yl)amino)ethyl)cyclohexanecarboxamide;AQ-432/43400326;F6576-0587;N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]cyclohexanecarboxamide;N-(2-{[6-(1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)cyclohexanecarboxamide;Row231773	314.185509	1.2000799999999998	both	mcescaf	pluskal_nencka_mce_5001_J20_id
AVDIOIANENKRDG-UHFFFAOYSA-N	AVDIOIANENKRDG	CSc1c(C#N)c(-c2ccc(Br)cc2)cc(C2CC2)n1	CSc1c(C#N)c(-c2ccc(Br)cc2)cc(C2CC2)n1	4-(4-bromophenyl)-6-cyclopropyl-2-methylsulfanylpyridine-3-carbonitrile	4-(4-bromophenyl)-6-cyclopropyl-2-methylsulfanylpyridine-3-carbonitrile;4-(4-bromophenyl)-6-cyclopropyl-2-(methylsulfanyl)nicotinonitrile;Row116796	343.998282	4.384630000000002	missing	mcescaf	pluskal_nencka_mce_5001_J21_id
GBKNUICKTUDQSL-UHFFFAOYSA-N	GBKNUICKTUDQSL	Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1	Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1	STL213046	STL213046;AKOS015858870;N-[2-(azepan-1-yl)-2-(thiophen-2-yl)ethyl]-5,7-dimethyl-4-oxo-4H-chromene-2-carboxamide;Row235195	424.182064	5.071070000000005	both	mcescaf	pluskal_nencka_mce_5001_J21_id
JRQZSORTKKNEKB-UHFFFAOYSA-N	JRQZSORTKKNEKB	CCOC(=O)c1c(C)c(CCC(=O)N2CCCC(C(=O)NCCc3c(C)n(CC)nc3C)C2)c(C)[nH]1	CCOC(=O)c1c(C)c(CCC(=O)N2CCCC(C(=O)NCCc3c(C)n(CC)nc3C)C2)c(C)[nH]1	ETHYL 4-[3-(3-{[2-(1-ETHYL-3,5-DIMETHYL-1H-PYRAZOL-4-YL)ETHYL]CARBAMOYL}PIPERIDIN-1-YL)-3-OXOPROPYL]-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLATE	ETHYL 4-[3-(3-{[2-(1-ETHYL-3,5-DIMETHYL-1H-PYRAZOL-4-YL)ETHYL]CARBAMOYL}PIPERIDIN-1-YL)-3-OXOPROPYL]-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLATE;HMS3520I12;AKOS005005348	499.315855	2.788610000000001	both	mcescaf	pluskal_nencka_mce_5001_J21_id
DFGVVHQNNRKFAD-UHFFFAOYSA-N	DFGVVHQNNRKFAD	CCOCCCNS(=O)(=O)c1c(C)sc(-c2n[nH]c(C)c2)c1	CCOCCCNS(=O)(=O)c1c(C)sc(-c2n[nH]c(C)c2)c1	N-(3-ETHOXYPROPYL)-2-METHYL-5-(3-METHYL-1H-PYRAZOL-5-YL)THIOPHENE-3-SULFONAMIDE	N-(3-ETHOXYPROPYL)-2-METHYL-5-(3-METHYL-1H-PYRAZOL-5-YL)THIOPHENE-3-SULFONAMIDE;HMS3558F18;AKOS021795557	343.102434	1.86249	both	mcescaf	pluskal_nencka_mce_5001_J21_id
YRTZHNKOJVXEJK-UHFFFAOYSA-N	YRTZHNKOJVXEJK	Cc1c(F)c(N2CCN(c3c(C#N)cc4CCCc4n3)CC2)nc(C2CC2)n1	Cc1c(F)c(N2CCN(c3c(C#N)cc4CCCc4n3)CC2)nc(C2CC2)n1	2-[4-(2-cyclopropyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile	2-[4-(2-cyclopropyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile;2640903-47-3;AKOS040731248;F6792-4129;Row65869	378.196823	1.84873	positive	mcescaf	pluskal_nencka_mce_5001_J21_id
SDBZRJXLFBBFJW-UHFFFAOYSA-N	SDBZRJXLFBBFJW	CCOc1c(C)cc(S(=O)(=O)N2CC(S(=O)(=O)c3nccn3C)C2)cc1	CCOc1c(C)cc(S(=O)(=O)N2CC(S(=O)(=O)c3nccn3C)C2)cc1	2-((1-((4-ethoxy-3-methylphenyl)sulfonyl)azetidin-3-yl)sulfonyl)-1-methyl-1H-imidazole	2-((1-((4-ethoxy-3-methylphenyl)sulfonyl)azetidin-3-yl)sulfonyl)-1-methyl-1H-imidazole;2034358-69-3;2-{[1-(4-ethoxy-3-methylbenzenesulfonyl)azetidin-3-yl]sulfonyl}-1-methyl-1H-imidazole;AKOS025316625;F6471-9439;2-[1-(4-ethoxy-3-methylphenyl)sulfonylazetidin-3-yl]sulfonyl-1-methylimidazole;Row72845	399.092263	0.2408800000000008	both	mcescaf	pluskal_nencka_mce_5001_J21_id
XDLSOQHJJMBTQE-UHFFFAOYSA-N	XDLSOQHJJMBTQE	COc1ccccc1CC1C(O)c2ccccc2S(=O)(=O)N1C(C)C	COc1ccccc1CC1C(O)c2ccccc2S(=O)(=O)N1C(C)C	2-isopropyl-3-(2-methoxybenzyl)-3,4-dihydro-2H-1,2-benzothiazin-4-ol 1,1-dioxide	2-isopropyl-3-(2-methoxybenzyl)-3,4-dihydro-2H-1,2-benzothiazin-4-ol 1,1-dioxide;929833-66-9;3-[(2-methoxyphenyl)methyl]-1,1-dioxo-2-propan-2-yl-3,4-dihydro-1lambda6,2-benzothiazin-4-ol;STL010164;AKOS005683962;AO-022/43455550;3-(2-methoxybenzyl)-2-(propan-2-yl)-3,4-dihydro-2H-1,2-benzothiazin-4-ol 1,1-dioxide;Row193769	361.134779	2.07276	missing	mcescaf	pluskal_nencka_mce_5001_J21_id
MVJICVXYTMKQTB-UHFFFAOYSA-N	MVJICVXYTMKQTB	N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2	N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2	AT-417/43484787	AT-417/43484787;4-(1-benzofuran-2-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]-5,6,7,8-tetrahydro-1-naphthalenecarbonitrile;Row239117	435.20591	3.2330900000000016	positive	mcescaf	pluskal_nencka_mce_5001_J21_id
PIAMUGQKBNLRQX-UHFFFAOYSA-N	PIAMUGQKBNLRQX	COc1c(C(=O)Nc2c3ccc(C)nc3ccc2)cc(Br)cc1	COc1c(C(=O)Nc2c3ccc(C)nc3ccc2)cc(Br)cc1	5-bromo-2-methoxy-N-(2-methylquinolin-5-yl)benzamide	5-bromo-2-methoxy-N-(2-methylquinolin-5-yl)benzamide;STK239090;AKOS000470054;AP-970/43374231;5-bromo-2-methoxy-N-(2-methyl-5-quinolinyl)benzamide;Row227114	370.03169	3.185760000000002	positive	mcescaf	pluskal_nencka_mce_5001_J22_id
YUYWHJZCDFKCFV-UHFFFAOYSA-N	YUYWHJZCDFKCFV	Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1	Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1	8-(4-methylphenyl)-6-(1-pyrrolidinyl)-3,4-dihydro-1H-isothiochromene-5-carbonitrile	8-(4-methylphenyl)-6-(1-pyrrolidinyl)-3,4-dihydro-1H-isothiochromene-5-carbonitrile;AT-417/43484870;8-(4-methylphenyl)-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile;Row239150	334.15037	3.943730000000003	positive	mcescaf	pluskal_nencka_mce_5001_J22_id
QGTNIYJEJYTBDT-UHFFFAOYSA-N	QGTNIYJEJYTBDT	O=C(NCCCCN1CCCC1)c1cc2nsnc2cc1	O=C(NCCCCN1CCCC1)c1cc2nsnc2cc1	1351600-99-1	"1351600-99-1;Row70786;N-(4-(pyrrolidin-1-yl)butyl)benzo[c][1,2,5]thiadiazole-5-carboxamide hydrochloride;N-[4-(PYRROLIDIN-1-YL)BUTYL]-2,1,3-BENZOTHIADIAZOLE-5-CARBOXAMIDE HYDROCHLORIDE;AKOS026686280;F5882-0571;""N-(4-pyrrolidin-1-ylbutyl)-2,1,3-benzothiadiazole-5-carboxamide;hydrochloride"""	304.135782	1.81397	positive	mcescaf	pluskal_nencka_mce_5001_J22_id
LMCVOMRUHSNFSD-UHFFFAOYSA-N	LMCVOMRUHSNFSD	CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1	CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1	2-ethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide	2-ethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;863001-74-5;2-ethoxy-N-((2-oxopyrrolidin-1-yl)methyl)-N-(3-(trifluoromethyl)phenyl)benzamide;AKOS024591807;SR-01000007876;SR-01000007876-1;F0649-0401;Row93092	406.150427	3.3783600000000025	positive	mcescaf	pluskal_nencka_mce_5001_J22_id
DKMPVWXIENHAEZ-UHFFFAOYSA-N	DKMPVWXIENHAEZ	Cc1nc(-c2cccs2)c(CCC(=O)N(C)c2ccccc2)s1	Cc1nc(-c2cccs2)c(CCC(=O)N(C)c2ccccc2)s1	1049030-61-6	1049030-61-6;N-methyl-3-(2-methyl-4-(thiophen-2-yl)thiazol-5-yl)-N-phenylpropanamide;N-methyl-3-[2-methyl-4-(thiophen-2-yl)-1,3-thiazol-5-yl]-N-phenylpropanamide;STK858545;AKOS005632456;VU0634641-1;F5092-0089;Row89839	342.086055	3.905570000000004	positive	mcescaf	pluskal_nencka_mce_5001_J22_id
MBSMVFLGJLSDEQ-UHFFFAOYSA-N	MBSMVFLGJLSDEQ	O=C(Nc1cc(Br)ccc1)N1CCN(Cc2nc3c(nccc3)n2-c2ccccc2)CC1	O=C(Nc1cc(Br)ccc1)N1CCN(Cc2nc3c(nccc3)n2-c2ccccc2)CC1	HMS3549E02	HMS3549E02;AKOS021956955;N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-N'-(4-fluorophenyl)urea;N-(3-bromophenyl)-4-({3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl}methyl)piperazine-1-carboxamide	490.111671	3.478950000000002	both	mcescaf	pluskal_nencka_mce_5001_J22_id
LKIVXZWBAOGSOE-UHFFFAOYSA-N	LKIVXZWBAOGSOE	O=C(CSc1c2[nH]cnc2ncn1)Nc1cccc2nsnc12	O=C(CSc1c2[nH]cnc2ncn1)Nc1cccc2nsnc12	N-(2,1,3-benzothiadiazol-4-yl)-2-(9H-purin-6-ylsulfanyl)acetamide	N-(2,1,3-benzothiadiazol-4-yl)-2-(9H-purin-6-ylsulfanyl)acetamide;N-(2,1,3-benzothiadiazol-4-yl)-2-(7H-purin-6-ylsulfanyl)acetamide;STK278584;AKOS003403389;AP-853/43405542;Row222477	343.031	0.7429399999999999	negative	mcescaf	pluskal_nencka_mce_5001_J22_id
SXMSNGYWMGLSEH-UHFFFAOYSA-N	SXMSNGYWMGLSEH	CCN(CC)S(=O)(=O)c1c(C)n(S(=O)(=O)c2ccc(Br)cc2)nc1C	CCN(CC)S(=O)(=O)c1c(C)n(S(=O)(=O)c2ccc(Br)cc2)nc1C	1-(4-bromobenzenesulfonyl)-N,N-diethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide	1-(4-bromobenzenesulfonyl)-N,N-diethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide;1015897-89-8;AKOS002051708;CCG-191683;SR-01000910388;SR-01000910388-1;F2066-0052;1-((4-bromophenyl)sulfonyl)-N,N-diethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide;Row78940	449.00786	2.2045000000000003	missing	mcescaf	pluskal_nencka_mce_5001_J22_id
PHCPYAUOYHVRCR-UHFFFAOYSA-N	PHCPYAUOYHVRCR	CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C	CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C	N-[2-(dimethylamino)pyrimidin-5-yl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide	N-[2-(dimethylamino)pyrimidin-5-yl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide;2322167-55-3;N-(2-(dimethylamino)pyrimidin-5-yl)-1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide;AKOS032781046;F6576-6711;Row63928	324.136845	0.1979900000000005	positive	mcescaf	pluskal_nencka_mce_5001_K3_id
BWQOSYSWEARUOW-MCHASIABSA-N	BWQOSYSWEARUOW	CC1(C)OC2C(C(=O)O)OC(n3cnc4c3ncnc4Cl)C2O1	CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)O)O[C@H]2n1cnc2c1ncnc2Cl	120355-42-2	120355-42-2;(3aS,4S,6R,6aR)-6-(6-Chloro-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid;Beta-D-Ribofuranuronic acid, 1-(6-chloro-9H-purin-9-yl)-1-deoxy-2,3-O-(1-methylethylidene)-;(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid;SCHEMBL6573811;BWQOSYSWEARUOW-MCHASIABSA-N;AKOS030527754;CS-W000287;CS-13653;Beta-D-Ribofuranuronicacid,1-(6-chloro-9H-purin-9-yl)-1-deoxy-2,3-O-(1-methylethylidene)-;(3aS,4S ,6R,6aR)-6-(6-Chloro-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid;(3aS,4S,6R,6a R)-6-(6-Chloro-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole4-carboxylic acid;(3aS,4S,6R,6aR)-6-(6-Chloro-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3] dioxole-4-carboxylic acid;(3aS,4S,6R,6aR)-6-(6-chloro-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole4-carboxylic acid	340.057447	0.5533799999999995	missing	mcescaf	pluskal_nencka_mce_5001_K3_id
PZXBODPDYYBNOJ-UHFFFAOYSA-N	PZXBODPDYYBNOJ	O=C(NCCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1C(F)(F)F	O=C(NCCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1C(F)(F)F	1105246-78-3	1105246-78-3;1-(3-(6-oxo-3-(pyridin-4-yl)pyridazin-1(6H)-yl)propyl)-3-(2-(trifluoromethyl)phenyl)urea;3-{3-[6-oxo-3-(pyridin-4-yl)-1,6-dihydropyridazin-1-yl]propyl}-1-[2-(trifluoromethyl)phenyl]urea;AKOS024501860;F5230-1306;1-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea;Row79052	417.141259	3.6204500000000026	both	mcescaf	pluskal_nencka_mce_5001_K3_id
CCICZPGCXMHHPA-UHFFFAOYSA-N	CCICZPGCXMHHPA	CC1Oc2c(cc(S(=O)(=O)N3CCOc4ccccc43)cc2)NC1=O	CC1Oc2c(cc(S(=O)(=O)N3CCOc4ccccc43)cc2)NC1=O	6-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one	6-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one;STK665578;AKOS005536143;AO-080/43441831;6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one;Row196575	360.077993	0.1996499999999999	negative	mcescaf	pluskal_nencka_mce_5001_K3_id
UFXZGIZCFFMGII-UHFFFAOYSA-N	UFXZGIZCFFMGII	COc1ccc(Nc2nc(Cc3cc(OC)ccc3)cs2)cc1	COc1ccc(Nc2nc(Cc3cc(OC)ccc3)cs2)cc1	2034394-04-0	"2034394-04-0;Row91813;4-(3-methoxybenzyl)-N-(4-methoxyphenyl)thiazol-2-amine hydrochloride;N-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine hydrochloride;""N-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine;hydrochloride"";AKOS026690443;F6477-5338"	326.108899	2.6992400000000005	positive	mcescaf	pluskal_nencka_mce_5001_K3_id
UHZKAJWBEKWXFW-UHFFFAOYSA-N	UHZKAJWBEKWXFW	COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1c(OC)c(OC)c(OC)cc1	COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1c(OC)c(OC)c(OC)cc1	methyl 2-methyl-5-oxo-7-(thiophen-2-yl)-4-(2,3,4-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate	methyl 2-methyl-5-oxo-7-(thiophen-2-yl)-4-(2,3,4-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate;Oprea1_349161;STK082815;AKOS001571900;AKOS021614325;methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;SR-01000585235;SR-01000585235-1;methyl 2-methyl-5-oxo-7-(2-thienyl)-4-(2,3,4-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate;Row118767	469.155909	2.811850000000001	both	mcescaf	pluskal_nencka_mce_5001_K3_id
UNKUVBAFSHOIDR-UHFFFAOYSA-N	UNKUVBAFSHOIDR	COc1c(C(=O)N2CC(C)N(C(=O)c3c(OC)ccc(Cl)c3)CC2C)cc(Cl)cc1	COc1c(C(=O)N2CC(C)N(C(=O)c3c(OC)ccc(Cl)c3)CC2C)cc(Cl)cc1	(2,5-dimethylpiperazine-1,4-diyl)bis[(5-chloro-2-methoxyphenyl)methanone]	(2,5-dimethylpiperazine-1,4-diyl)bis[(5-chloro-2-methoxyphenyl)methanone];Oprea1_076851;STK437554;AKOS003307036;AKOS022163951;[4-(5-chloro-2-methoxybenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone;1,4-bis(5-chloro-2-methoxybenzoyl)-2,5-dimethylpiperazine;Row154188	450.111313	3.351560000000002	positive	mcescaf	pluskal_nencka_mce_5001_K3_id
GKEAQWJVTJUYMJ-UHFFFAOYSA-N	GKEAQWJVTJUYMJ	CN1CCN(c2nc(-c3ccc(F)cc3)c(C#N)c(N)n2)CC1	CN1CCN(c2nc(-c3ccc(F)cc3)c(C#N)c(N)n2)CC1	AT-417/43484742	AT-417/43484742;4-amino-6-(4-fluorophenyl)-2-(4-methyl-1-piperazinyl)-5-pyrimidinecarbonitrile;Row239095	312.149873	0.2924299999999998	positive	mcescaf	pluskal_nencka_mce_5001_K3_id
FSPUMXHUCBUYCQ-UHFFFAOYSA-N	FSPUMXHUCBUYCQ	CCc1c(S(=O)(=O)N2CCC(C(N)=O)CC2)cc(-c2nn(C)c(=O)c3c2CCCC3)cc1	CCc1c(S(=O)(=O)N2CCC(C(N)=O)CC2)cc(-c2nn(C)c(=O)c3c2CCCC3)cc1	1-{[2-ethyl-5-(3-methyl-4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)phenyl]sulfonyl}piperidine-4-carboxamide	1-{[2-ethyl-5-(3-methyl-4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)phenyl]sulfonyl}piperidine-4-carboxamide;STL572062;AKOS004928827;1-[2-ETHYL-5-(3-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPHTHALAZIN-1-YL)BENZENESULFONYL]PIPERIDINE-4-CARBOXAMIDE	458.198776	2.02223	both	mcescaf	pluskal_nencka_mce_5001_K4_id
YTGOATMIIFEOCC-UHFFFAOYSA-N	YTGOATMIIFEOCC	O=C(NC1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1ccco1	O=C(NC1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1ccco1	N-[1-cyclopentyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-furamide	N-[1-cyclopentyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-furamide;896627-77-3;N-[1-cyclopentyl-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]furan-2-carboxamide;N-[1-cyclopentyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]furan-2-carboxamide;STK792121;AKOS001765026;AKOS022022820;AO-022/43452380;Row192411	405.130026	3.390180000000002	positive	mcescaf	pluskal_nencka_mce_5001_K4_id
VVZNDUXSQUHHKX-UHFFFAOYSA-N	VVZNDUXSQUHHKX	COc1c(OC)cc(Nc2c3c(N)c(Br)cc(C)c3nc(C)c2)cc1	COc1c(OC)cc(Nc2c3c(N)c(Br)cc(C)c3nc(C)c2)cc1	Row108608	Row108608	401.073889	2.352650000000001	positive	mcescaf	pluskal_nencka_mce_5001_K4_id
WKEDIALPWYAFBJ-RQZCQDPDSA-N	WKEDIALPWYAFBJ	COc1c(OC)cc(C=NNC(=O)CN2CCOCC2)c(Cl)c1	COc1c(OC)cc(/C=N/NC(=O)CN2CCOCC2)c(Cl)c1	STK698715	STK698715;AKOS003221897;N'-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(morpholin-4-yl)acetohydrazide;Row182999	341.114234	0.1599700000000012	positive	mcescaf	pluskal_nencka_mce_5001_K4_id
DUYMONVNAZERRX-UHFFFAOYSA-N	DUYMONVNAZERRX	CCOC(=O)c1c2N=CN(c3ccccc3)c3c2c(ncc3)s1	CCOC(=O)c1c2N=CN(c3ccccc3)c3c2c(ncc3)s1	159583-11-6	159583-11-6;Ethyl 7-phenyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaene-3-carboxylate;CBMicro_014911;SMSF0005297;CCG-15063;STK832808;AKOS001582679;CB14875;BIM-0014903.P001;SR-01000388535;SR-01000388535-1;ethyl 5-phenyl-5H-1-thia-3,5,8-triazaacenaphthylene-2-carboxylate;Row134742	323.072848	2.6595400000000007	positive	mcescaf	pluskal_nencka_mce_5001_K4_id
HIMZXLAHVUSIII-UHFFFAOYSA-N	HIMZXLAHVUSIII	CC(=O)C1=C(O)C(=O)N(c2ncc(Br)cc2)C1c1ccc(Cl)cc1	CC(=O)C1=C(O)C(=O)N(c2ncc(Br)cc2)C1c1ccc(Cl)cc1	4-acetyl-1-(5-bromo-2-pyridinyl)-5-(4-chlorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one	4-acetyl-1-(5-bromo-2-pyridinyl)-5-(4-chlorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one;3-acetyl-1-(5-bromopyridin-2-yl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one;425607-44-9;STL236460;AKOS025275943;AG-227/42189135;SR-01000230420;SR-01000230420-1;4-acetyl-1-(5-bromopyridin-2-yl)-5-(4-chlorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one;Row119260	405.971982	3.5511800000000022	negative	mcescaf	pluskal_nencka_mce_5001_K4_id
WNWDOJAGDPPRQT-UHFFFAOYSA-N	WNWDOJAGDPPRQT	O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1	O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1	4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one	4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one;577997-28-5;MLS000333041;CHEMBL1366928;HMS2809J14;STL055247;AKOS005708199;AKOS024297970;3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-(2-pyridinyl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one;SMR000436317;AQ-149/43372346;(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(thiophen-2-yl)methylidene]-5-(pyridin-2-yl)pyrrolidine-2,3-dione;3-Hydroxy-1-[2-(2-hydroxy-ethoxy)-ethyl]-5-pyridin-2-yl-4-(thiophene-2-carbonyl)-1,5-dihydro-pyrrol-2-on e;3-HYDROXY-1-[2-(2-HYDROXYETHOXY)ETHYL]-5-(2-PYRIDYL)-4-(2-THIENYLCARBONYL)-1,5-DIHYDRO-2H-PYRROL-2-ONE;Row229902	374.093643	1.6208799999999994	both	mcescaf	pluskal_nencka_mce_5001_K4_id
OHQFMWGYADGDNX-UHFFFAOYSA-N	OHQFMWGYADGDNX	COc1c(OC)cc(CN2CCC(NC(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1	COc1c(OC)cc(CN2CCC(NC(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1	EiM08-38956	EiM08-38956;STL423469;STL496746;AKOS025258501;AKOS027474601;AO-022/43512670;N-[1-(3,4-dimethoxybenzyl)piperidin-4-yl]-2-hydroxy-4,6-dimethylpyridine-3-carboxamide;N-[1-(3,4-dimethoxybenzyl)-4-piperidinyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide;N-[1-(3,4-dimethoxybenzyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide;Row193959	399.215806	2.1595699999999995	both	mcescaf	pluskal_nencka_mce_5001_K4_id
LSBSTNMHCYJZID-UHFFFAOYSA-N	LSBSTNMHCYJZID	Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC(c2cscc2)n2cccc2)CC1	Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC(c2cscc2)n2cccc2)CC1	EiM08-39276	EiM08-39276;STL493406;AKOS032423068;AO-022/43513073;1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[3-(1H-pyrrol-1-yl)-3-(3-thienyl)propanoyl]piperazine;1-[4-(3,5-dimethyl-1H-pyrazole-4-sulfonyl)piperazin-1-yl]-3-(1H-pyrrol-1-yl)-3-(thiophen-3-yl)propan-1-one;1-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl}-3-(1H-pyrrol-1-yl)-3-(thiophen-3-yl)propan-1-one;Row194177	447.139882	2.13	negative	mcescaf	pluskal_nencka_mce_5001_K5_id
CVWUHXUQDWZQRD-UHFFFAOYSA-N	CVWUHXUQDWZQRD	CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1	CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1	953919-81-8	953919-81-8;N-(4-(N-(3-(2-phenylmorpholino)propyl)sulfamoyl)phenyl)isobutyramide;2-methyl-N-(4-{[3-(2-phenylmorpholin-4-yl)propyl]sulfamoyl}phenyl)propanamide;AKOS024490978;VU0630165-1;SR-01000920081;SR-01000920081-1;F5023-0144;2-methyl-N-[4-[3-(2-phenylmorpholin-4-yl)propylsulfamoyl]phenyl]propanamide;Row96513	445.203527	2.4796700000000005	both	mcescaf	pluskal_nencka_mce_5001_K5_id
FKGOWWZIYCAFHH-UHFFFAOYSA-N	FKGOWWZIYCAFHH	CCN1CCN(CCNC(=O)C2CCN(Cc3cn(C)c4c3cc(Cl)cc4)CC2)CC1	CCN1CCN(CCNC(=O)C2CCN(Cc3cn(C)c4c3cc(Cl)cc4)CC2)CC1	1-[(5-chloro-1-methyl-1H-indol-3-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]piperidine-4-carboxamide	1-[(5-chloro-1-methyl-1H-indol-3-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]piperidine-4-carboxamide;AKOS021864827	445.260838	2.31427	missing	mcescaf	pluskal_nencka_mce_5001_K5_id
MEUMRTLGHRBSGE-UHFFFAOYSA-N	MEUMRTLGHRBSGE	CCc1cc2c(cc1OCC#N)oc(C)c(-c1cc3c(cc1)OCCCO3)c2=O	CCc1cc2c(cc1OCC#N)oc(C)c(-c1cc3c(cc1)OCCCO3)c2=O	610764-26-6	610764-26-6;{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetonitrile;2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetonitrile;2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetonitrile;STK845190;AKOS002164770;2-((3-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl)oxy)acetonitrile;VU0510116-1;AF-399/41503135;SR-01000917725;SR-01000917725-1;Z57281370;F3139-0836;Row112169	391.141973	2.989300000000002	positive	mcescaf	pluskal_nencka_mce_5001_K5_id
WBQWVPDUTMEBJJ-UHFFFAOYSA-N	WBQWVPDUTMEBJJ	Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21	Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21	5-[(4-chlorophenyl)acetyl]-2,8-dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole	5-[(4-chlorophenyl)acetyl]-2,8-dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;AK-968/15605071;CHEMBL3823014;STK332944;AKOS003793771;2-(4-chlorophenyl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone;2-(4-chlorophenyl)-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)ethanone;Row155893	354.149891	3.480680000000002	positive	mcescaf	pluskal_nencka_mce_5001_K5_id
CJGMPGWRHPMLBU-UHFFFAOYSA-N	CJGMPGWRHPMLBU	O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl	O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl	1-(2,6-dichlorobenzyl)-3,3a-dihydropyrrolo[3,2-b][1,4]benzothiazin-2(1H)-one	1-(2,6-dichlorobenzyl)-3,3a-dihydropyrrolo[3,2-b][1,4]benzothiazin-2(1H)-one;AI-204/31683027;1-[(2,6-dichlorophenyl)methyl]-3,3a-dihydropyrrolo[3,2-b][1,4]benzothiazin-2-one;Row138577	362.004739	4.386870000000003	positive	mcescaf	pluskal_nencka_mce_5001_K5_id
DUYWLYDWYZXABO-UHFFFAOYSA-N	DUYWLYDWYZXABO	CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1	CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1	4-chloro-1-ethyl-N-(4-{[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}phenyl)-1H-pyrazole-3-carboxamide	4-chloro-1-ethyl-N-(4-{[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}phenyl)-1H-pyrazole-3-carboxamide;4-chloro-1-ethyl-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1H-pyrazole-3-carboxamide;4-chloro-1-ethyl-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide;STK317132;AKOS003987955;AK-968/40941499;Row159391	440.049208	2.04475	both	mcescaf	pluskal_nencka_mce_5001_K5_id
FLZSJLZGTTZFIM-UHFFFAOYSA-N	FLZSJLZGTTZFIM	COc1cccc(N=c2oc3c(ccc(O)c3)cc2-c2nc3ccccc3[nH]2)c1	COc1cccc(N=c2oc3c(ccc(O)c3)cc2-c2nc3ccccc3[nH]2)c1	(2Z)-3-(1H-benzimidazol-2-yl)-2-[(3-methoxyphenyl)imino]-2H-chromen-7-ol	(2Z)-3-(1H-benzimidazol-2-yl)-2-[(3-methoxyphenyl)imino]-2H-chromen-7-ol;Oprea1_450385;STK283315;AKOS001033455;AJ-292/12941266;3-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)iminochromen-7-ol;3-(1H-benzimidazol-2-yl)-2-[(3-methoxyphenyl)imino]-2H-chromen-7-ol;Row140111	383.126991	3.2803000000000013	positive	mcescaf	pluskal_nencka_mce_5001_K5_id
BYCNPTPUVLATSZ-UHFFFAOYSA-N	BYCNPTPUVLATSZ	COCCOc1ccc(C(=O)N2CCC(OCC3CC3)C2)cc1	COCCOc1ccc(C(=O)N2CCC(OCC3CC3)C2)cc1	2034614-41-8	2034614-41-8;(3-(cyclopropylmethoxy)pyrrolidin-1-yl)(4-(2-methoxyethoxy)phenyl)methanone;3-(cyclopropylmethoxy)-1-[4-(2-methoxyethoxy)benzoyl]pyrrolidine;AKOS026699279;F6561-2451;[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;Row76027	319.178358	1.83578	positive	mcescaf	pluskal_nencka_mce_5001_K6_id
MRAMEXJDRYTFRU-UHFFFAOYSA-N	MRAMEXJDRYTFRU	CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1	CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1	N,N'-bis(4-acetylphenyl)-2,2,3,3-tetrafluorobutanediamide	N,N'-bis(4-acetylphenyl)-2,2,3,3-tetrafluorobutanediamide;STK421089;AKOS003307733;N~1~,N~4~-bis(4-acetylphenyl)-2,2,3,3-tetrafluorosuccinamide;Row157951	424.10462	3.068960000000001	negative	mcescaf	pluskal_nencka_mce_5001_K6_id
DIIBOMKFBXNXFN-UHFFFAOYSA-N	DIIBOMKFBXNXFN	CCCCOc1ccccc1C1C(C(=O)OCc2ccccc2)=C(N)Oc2c1c(=O)oc(C)c2	CCCCOc1ccccc1C1C(C(=O)OCc2ccccc2)=C(N)Oc2c1c(=O)oc(C)c2	benzyl 2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carboxylate	benzyl 2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carboxylate;AM-807/41062519;benzyl 2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate;Row164380	461.183838	4.321350000000003	both	mcescaf	pluskal_nencka_mce_5001_K6_id
GEVKZGPEQJGUIW-FSJBWODESA-N	GEVKZGPEQJGUIW	Cc1cc2c(cc1C)CN(c1cccc(C(=O)NN=Cc3ccco3)c1)C2	Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2	HMS1676L14	HMS1676L14;AKOS000610764;3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]benzamide;AB00088878-01;3-(5,6-dimethyl-1,3-dihydro-2H-isoindol-2-yl)-N'-(2-furylmethylene)benzohydrazide;Row123866	359.163377	3.4716700000000023	positive	mcescaf	pluskal_nencka_mce_5001_K6_id
UNFQFXGKGICQHD-UHFFFAOYSA-N	UNFQFXGKGICQHD	CCOc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1	CCOc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1	4-(3-Ethoxy-phenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one	4-(3-Ethoxy-phenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one;MLS001206204;CHEMBL1373508;REGID_for_CID_2937553;4-(3-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one;STK403718;AKOS000664276;AKOS022007395;SMR000524549;AE-848/42025091;4-(3-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-quinolinone;4-(3-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydroquinolin-2(1H)-one;4-(3-ETHOXYPHENYL)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROQUINOLIN-2-ONE;Row109650	327.147058	1.69934	positive	mcescaf	pluskal_nencka_mce_5001_K6_id
UVECPCHTSXWNLQ-UHFFFAOYSA-N	UVECPCHTSXWNLQ	COC(=O)C1CC(OC)CN1C(=O)c1c(SC)nccc1	COC(=O)C1CC(OC)CN1C(=O)c1c(SC)nccc1	methyl 4-methoxy-1-(2-(methylthio)nicotinoyl)pyrrolidine-2-carboxylate	methyl 4-methoxy-1-(2-(methylthio)nicotinoyl)pyrrolidine-2-carboxylate;AKOS025315332;F6444-2156;Row62332	310.098728	1.0432799999999995	positive	mcescaf	pluskal_nencka_mce_5001_K6_id
VSWBPFNEPZDUFC-UHFFFAOYSA-N	VSWBPFNEPZDUFC	O=C(c1c(Cl)ccc(F)c1)N1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	O=C(c1c(Cl)ccc(F)c1)N1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	1-(2-chloro-5-fluorobenzoyl)-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane	1-(2-chloro-5-fluorobenzoyl)-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane;AKOS021979476	448.086909	4.041160000000002	missing	mcescaf	pluskal_nencka_mce_5001_K6_id
IHUQRCJPOYLDGP-UHFFFAOYSA-N	IHUQRCJPOYLDGP	O=C(c1c(F)c(F)ccc1)N1CCN(C(=O)c2c(F)c(F)ccc2)CC1	O=C(c1c(F)c(F)ccc1)N1CCN(C(=O)c2c(F)c(F)ccc2)CC1	1,4-bis(2,3-difluorobenzoyl)piperazine	1,4-bis(2,3-difluorobenzoyl)piperazine;Oprea1_740152;STK759415;[4-(2,3-difluorobenzoyl)piperazin-1-yl]-(2,3-difluorophenyl)methanone;AKOS001742245;SR-01000522716;SR-01000522716-1;piperazine-1,4-diylbis[(2,3-difluorophenyl)methanone];Row115660	366.099141	2.7317800000000005	missing	mcescaf	pluskal_nencka_mce_5001_K6_id
FZMQSNAZSRPBEY-UHFFFAOYSA-N	FZMQSNAZSRPBEY	CC1=NN(C(=O)c2ccc(COc3cc4c(cc3)CCC4)o2)C(O)(C(F)(F)F)C1	CC1=NN(C(=O)c2ccc(COc3cc4c(cc3)CCC4)o2)C(O)(C(F)(F)F)C1	{5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-yl}[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone	{5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-yl}[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone;STL176260;AKOS003790639;[5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone;AK-968/41923364;{5-[(2,3-DIHYDRO-1H-INDEN-5-YLOXY)METHYL]-2-FURYL}[5-HYDROXY-3-METHYL-5-(TRIFLUOROMETHYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]METHANONE;1-{5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-2-furoyl}-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol;Row162303	408.129692	3.1387500000000017	positive	mcescaf	pluskal_nencka_mce_5001_K7_id
ARULNHPTXSKWGK-UHFFFAOYSA-N	ARULNHPTXSKWGK	COc1c(F)cc(NC(=O)c2nn3cc(C)nc(N(C)Cc4ccccc4)c3c2)cc1	COc1c(F)cc(NC(=O)c2nn3cc(C)nc(N(C)Cc4ccccc4)c3c2)cc1	4-[benzyl(methyl)amino]-N-(3-fluoro-4-methoxyphenyl)-6-methylpyrazolo[1,5-a]pyrazine-2-carboxamide	4-[benzyl(methyl)amino]-N-(3-fluoro-4-methoxyphenyl)-6-methylpyrazolo[1,5-a]pyrazine-2-carboxamide;1775514-30-1;AKOS025181656;NCGC00454173-01;Row95370	419.175753	2.47215	missing	mcescaf	pluskal_nencka_mce_5001_K7_id
DCUHKBYAVVOYMJ-UHFFFAOYSA-N	DCUHKBYAVVOYMJ	Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1	Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1	AKOS040696084	AKOS040696084;Row66362	325.165108	0.8352599999999994	positive	mcescaf	pluskal_nencka_mce_5001_K7_id
WQPAWIWTMXYBJA-UHFFFAOYSA-N	WQPAWIWTMXYBJA	CCc1ccc(NC(=O)c2c(C)oc3c2c(=O)n(C2CCCCC2)cn3)cc1	CCc1ccc(NC(=O)c2c(C)oc3c2c(=O)n(C2CCCCC2)cn3)cc1	STL217032	STL217032;AKOS002337954;3-cyclohexyl-N-(4-ethylphenyl)-6-methyl-4-oxo-3,4-dihydrofuro[2,3-d]pyrimidine-5-carboxamide;Row234844	379.189592	4.544550000000004	positive	mcescaf	pluskal_nencka_mce_5001_K7_id
ITVCKEVXKGTZAB-UHFFFAOYSA-N	ITVCKEVXKGTZAB	Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1	Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1	2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(tetrahydro-2-furanylmethyl)acetamide	2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(tetrahydro-2-furanylmethyl)acetamide;AKOS000556332;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide;AB00098283-01;AE-848/13197009;Row108289	325.080489	2.0495	negative	mcescaf	pluskal_nencka_mce_5001_K7_id
LLWOESLKEFQFDO-UHFFFAOYSA-N	LLWOESLKEFQFDO	CCOC(=O)Cn1c(-c2c(C)ccc(C)c2)csc1=Nc1ccc(F)cc1	CCOC(=O)Cn1c(-c2c(C)ccc(C)c2)csc1=Nc1ccc(F)cc1	Oprea1_842602	Oprea1_842602;STK759193;AKOS001737017;ethyl 2-[4-(2,5-dimethylphenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate;EU-0085215;AG-205/37106154;ethyl (4-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazol-3(2H)-yl)acetate;ethyl 2-{4-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazol-3-yl}acetate;ethyl [(2Z)-4-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazol-3(2H)-yl]acetate;ETHYL 2-[(2Z)-4-(2,5-DIMETHYLPHENYL)-2-[(4-FLUOROPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-3-YL]ACETATE;Row118244	384.130777	4.797880000000005	positive	mcescaf	pluskal_nencka_mce_5001_K7_id
MHQWWPUJXPYMPA-UHFFFAOYSA-N	MHQWWPUJXPYMPA	Cc1cc(-c2nn3c(Nc4cccc5nsnc45)cc(C)nc3n2)ccc1	Cc1cc(-c2nn3c(Nc4cccc5nsnc45)cc(C)nc3n2)ccc1	N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,1,3-benzothiadiazol-4-amine	N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,1,3-benzothiadiazol-4-amine;HMS3439A08;AKOS004916218	373.110964	2.2631500000000004	both	mcescaf	pluskal_nencka_mce_5001_K7_id
AJQZNMCGFMDKGJ-UHFFFAOYSA-N	AJQZNMCGFMDKGJ	FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(Cl)n1	FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(Cl)n1	475111-38-7	"475111-38-7;4-(4-chloro-6-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-yl)morpholine;4-[4-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine;1-(4-chloro-6-morpholino-1,3,5-triazin-2-yl)-2-(difluoromethyl)-1H-benzo[d]imidazole;1-[4-chloro-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-benzimidazole;4-(4-Chloro-6-(2-(difluoromethyl)-1H-benzo[d]-imidazol-1-yl)-1,3,5-triazin-2-yl)morpholine;SCHEMBL477634;DTXSID00621890;BCP00659;CS-B0298;MFCD10698736;AKOS005145996;EX-3330;CS-14022;FT-0602113;A15586;C12015;1-[4-Chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-benzimidazole;4-chloro-2-(2-difluoromethylbenzimidazol-1-yl)-6-morpholino-1,3,5-triazine;6-chloro-2-(2-difluoromethylbenzimidazol-1-yl)-4-morpholino-1,3,5-triazine;""1-[4-chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-Benzimidazole;4-(4-Chloro-6-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-yl)morpholine;4-(4-Chloro-6-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-yl)morpholine"""	366.080743	1.58435	missing	mcescaf	pluskal_nencka_mce_5001_K7_id
WIFGHIIIWIWCHK-UHFFFAOYSA-N	WIFGHIIIWIWCHK	Cc1c2NC(=O)C(O)(CC(=O)c3ccco3)c2c(Cl)cc1	Cc1c2NC(=O)C(O)(CC(=O)c3ccco3)c2c(Cl)cc1	4-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-7-methyl-1,3-dihydro-2H-indol-2-one	4-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-7-methyl-1,3-dihydro-2H-indol-2-one;4-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one;439091-36-8;Oprea1_429569;STK382506;AKOS005451437;AK-778/42789834;SR-01000368756;SR-01000368756-1;4-chloro-3-[2-(2-furyl)-2-oxoethyl]-3-hydroxy-7-methyl-1,3-dihydro-2H-indol-2-one;Row143634	305.045486	2.10938	negative	mcescaf	pluskal_nencka_mce_5001_K8_id
UQXLQHIRCFMJEK-UHFFFAOYSA-N	UQXLQHIRCFMJEK	O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc23)CC1)c1ccccc1Br	O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc23)CC1)c1ccccc1Br	2-[4-(1,1-dioxido-1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl 2-bromobenzoate	2-[4-(1,1-dioxido-1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl 2-bromobenzoate;STK180984;2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-bromobenzoate;AKOS000466486;AP-853/40787917;2-[4-(1,1-dioxido-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 2-bromobenzoate;Row221226	477.035789	2.15517	both	mcescaf	pluskal_nencka_mce_5001_K8_id
PTXJETKUMOQFCI-UHFFFAOYSA-N	PTXJETKUMOQFCI	CCc1nnc(NC(=O)COc2c(-n3nc4ccccc4n3)cc(C)cc2)s1	CCc1nnc(NC(=O)COc2c(-n3nc4ccccc4n3)cc(C)cc2)s1	2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide	2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide;Oprea1_098795;AKOS001749202;2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide;AG-205/41004899;SR-01000535165;SR-01000535165-1;Row118934	394.121195	1.58945	both	mcescaf	pluskal_nencka_mce_5001_K8_id
PPACUQSQRVWNFV-UHFFFAOYSA-N	PPACUQSQRVWNFV	CC(=O)c1nn(-c2ccc(Br)cc2)c(-c2cccs2)c1C#N	CC(=O)c1nn(-c2ccc(Br)cc2)c(-c2cccs2)c1C#N	3-acetyl-1-(4-bromophenyl)-5-(2-thienyl)-1H-pyrazole-4-carbonitrile	3-acetyl-1-(4-bromophenyl)-5-(2-thienyl)-1H-pyrazole-4-carbonitrile;3-acetyl-1-(4-bromophenyl)-5-thiophen-2-ylpyrazole-4-carbonitrile;AJ-916/40876343;Row142390	370.972795	3.758130000000002	missing	mcescaf	pluskal_nencka_mce_5001_K8_id
DSCPIHMNFFFJRM-UHFFFAOYSA-N	DSCPIHMNFFFJRM	O=c1c2c(nc(SCc3ccccn3)n1-c1ccccc1F)c1ccccc1[nH]2	O=c1c2c(nc(SCc3ccccn3)n1-c1ccccc1F)c1ccccc1[nH]2	888423-57-2	888423-57-2;3-(2-fluorophenyl)-2-((pyridin-2-ylmethyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one;3-(2-fluorophenyl)-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one;3-(2-fluorophenyl)-2-{[(pyridin-2-yl)methyl]sulfanyl}-3H,4H,5H-pyrimido[5,4-b]indol-4-one;AKOS024616972;F1882-0265;Row103467	402.09506	4.383720000000003	both	mcescaf	pluskal_nencka_mce_5001_K8_id
CAWKYUWBKWMRQD-UHFFFAOYSA-N	CAWKYUWBKWMRQD	CCOc1ccc(Nc2nc(CN3CC(C)CC(C)C3)nc(N)n2)cc1	CCOc1ccc(Nc2nc(CN3CC(C)CC(C)C3)nc(N)n2)cc1	6-[(3,5-dimethylpiperidin-1-yl)methyl]-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine	6-[(3,5-dimethylpiperidin-1-yl)methyl]-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;670240-50-3;6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;ChemDiv3_006343;HMS1491A07;STK138007;STL054703;AKOS001699375;AKOS005707816;AKOS016302270;IDI1_024253;(4Z)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-4-[(4-ethoxyphenyl)imino]-4,5-dihydro-1,3,5-triazin-2-amine;6-[(3,5-DIMETHYLPIPERIDIN-1-YL)METHYL]-N2-(4-ETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE;Row141983	356.23246	1.41505	positive	mcescaf	pluskal_nencka_mce_5001_K8_id
HRVZNPMOJFCHGH-UHFFFAOYSA-N	HRVZNPMOJFCHGH	O=S1(=O)CC2N=C(SCc3cc(Cl)c(Cl)cc3)N(c3cc4c(cc3)OCCO4)C2C1	O=S1(=O)CC2N=C(SCc3cc(Cl)c(Cl)cc3)N(c3cc4c(cc3)OCCO4)C2C1	3,4-dichlorobenzyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxido-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-yl sulfide	3,4-dichlorobenzyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxido-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-yl sulfide;STK607113;AKOS005542629;AO-022/43453183;2-[(3,4-dichlorobenzyl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide;2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide;Row192825	484.008504	2.6794600000000006	both	mcescaf	pluskal_nencka_mce_5001_K8_id
YLHBYJQVLCSDKN-DJKKODMXSA-N	YLHBYJQVLCSDKN	N#Cc1c(N=Cc2c(O)cc(O)cc2)sc2c1C1CCN2CC1	N#Cc1c(/N=C/c2c(O)cc(O)cc2)sc2c1C1CCN2CC1	MLS000585857	MLS000585857;SMR000207638;2-{[(1E)-(2,4-dihydroxyphenyl)methylene]amino}-5,6-dihydro-4H-4,7-ethanothieno[2,3-b]pyridine-3-carbonitrile;CHEMBL3198884;BDBM74845;cid_5395494;HMS1616I05;STL378654;AKOS000400078;AB00672927-01;SR-01000085194;SR-01000085194-1;BRD-K33622006-001-01-9;2-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5,6-dihydro-4H-4,7-ethanothieno[2,3-b]pyridine-3-carbonitrile;4-[[(Z)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile;Row234068	325.088498	1.62881	both	mcescaf	pluskal_nencka_mce_5001_K8_id
GLLSALCQFDRIMZ-UHFFFAOYSA-N	GLLSALCQFDRIMZ	O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1	O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1	3-({IMIDAZO[1,2-A]PYRAZIN-3-YL}AMINO)-N-[2-(1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)ETHYL]PROPANAMIDE	3-({IMIDAZO[1,2-A]PYRAZIN-3-YL}AMINO)-N-[2-(1,2,3,4-TETRAHYDROISOQUINOLIN-2-YL)ETHYL]PROPANAMIDE;AKOS021942926	364.201159	1.0015600000000002	both	mcescaf	pluskal_nencka_mce_5001_K9_id
LBKQAOZQTPAMGS-UHFFFAOYSA-N	LBKQAOZQTPAMGS	OC(COCC1CC2CCC1C2)CN1CCc2ccccc2C1	OC(COCC1CC2CCC1C2)CN1CCc2ccccc2C1	AKOS002279551	"AKOS002279551;AKOS016327731;1212282-83-1;Row84203;1-((1R,4S)-bicyclo[2.2.1]heptan-2-ylmethoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol hydrochloride;""1-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride"";AKOS026684141;F3354-0198"	315.219829	2.7489800000000013	positive	mcescaf	pluskal_nencka_mce_5001_K9_id
PNPNCWODFQDAGU-UHFFFAOYSA-N	PNPNCWODFQDAGU	Cn1nnc2c1ncnc2N1CC(C(=O)Nc2cc(Br)ccc2)C1	Cn1nnc2c1ncnc2N1CC(C(=O)Nc2cc(Br)ccc2)C1	1448066-43-0	1448066-43-0;N-(3-bromophenyl)-1-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide;N-(3-bromophenyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide;N-(3-bromophenyl)-1-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}azetidine-3-carboxamide;AKOS024549121;F6351-0105;Row75546	387.04432	0.4060599999999997	both	mcescaf	pluskal_nencka_mce_5001_K9_id
ODMBLMOBQOPOBR-UHFFFAOYSA-N	ODMBLMOBQOPOBR	CC1CC(C)CN(c2c(Cl)c(=O)n(Cc3ccc(F)cc3)nc2)C1	CC1CC(C)CN(c2c(Cl)c(=O)n(Cc3ccc(F)cc3)nc2)C1	4-chloro-5-(3,5-dimethyl-1-piperidinyl)-2-(4-fluorobenzyl)-3(2H)-pyridazinone	4-chloro-5-(3,5-dimethyl-1-piperidinyl)-2-(4-fluorobenzyl)-3(2H)-pyridazinone;903585-25-1;4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorobenzyl)pyridazin-3(2H)-one;4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one;STK609750;AKOS005545158;AO-022/43453047;Row192763	349.135718	4.030970000000003	positive	mcescaf	pluskal_nencka_mce_5001_K9_id
AHCDSFJHDYGIDO-UHFFFAOYSA-N	AHCDSFJHDYGIDO	Cc1cncnc1N1CCN(C(=O)c2nnc3CCCCc3c2)CC1	Cc1cncnc1N1CCN(C(=O)c2nnc3CCCCc3c2)CC1	2415570-10-2	2415570-10-2;[4-(5-Methylpyrimidin-4-yl)piperazin-1-yl]-(5,6,7,8-tetrahydrocinnolin-3-yl)methanone;3-[4-(5-methylpyrimidin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydrocinnoline;AKOS040725918;Row62593	338.185509	0.8167699999999998	positive	mcescaf	pluskal_nencka_mce_5001_K9_id
HTLIACAXGNCSQG-UHFFFAOYSA-N	HTLIACAXGNCSQG	Cc1ccc(C(CNc2c(C#N)nc(C(C)(C)C)o2)N2CCOCC2)cc1	Cc1ccc(C(CNc2c(C#N)nc(C(C)(C)C)o2)N2CCOCC2)cc1	STK518933	STK518933;AKOS002292381;AKOS016329429;NCGC00316810-01;AB01312951-01;Z1213700269;2-tert-butyl-5-{[2-(4-methylphenyl)-2-(morpholin-4-yl)ethyl]amino}-1,3-oxazole-4-carbonitrile;Row234555	368.221226	3.0381500000000017	both	mcescaf	pluskal_nencka_mce_5001_K9_id
LBKNQMJLMZNRHZ-UHFFFAOYSA-N	LBKNQMJLMZNRHZ	CC1(C)CCc2c(ccc(CC(=O)NCCn3cccc3)c2)O1	CC1(C)CCc2c(ccc(CC(=O)NCCn3cccc3)c2)O1	2-(2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide	2-(2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide;STL569128;AKOS032424820;AO-022/43513991;Row194652	312.183778	2.3787700000000003	positive	mcescaf	pluskal_nencka_mce_5001_K9_id
VZVDIXJJLLVAFO-UHFFFAOYSA-N	VZVDIXJJLLVAFO	Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Cl)n1	Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Cl)n1	2-(2-chloroanilino)-2-oxoethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate	2-(2-chloroanilino)-2-oxoethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate;STK229013;[2-(2-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate;AKOS000716225;AK-968/15252251;BRD-K60479752-001-01-6;2-[(2-chlorophenyl)amino]-2-oxoethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate;Row153791	327.017747	2.08708	missing	mcescaf	pluskal_nencka_mce_5001_K9_id
WTBRKDBMFMFKJD-UHFFFAOYSA-N	WTBRKDBMFMFKJD	O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1	O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1	1-(CYCLOPROPYLMETHYL)-3-{4-[3-(1H-INDOL-3-YL)PROPANOYL]-1,4-DIAZEPAN-1-YL}PYRROLIDIN-2-ONE	1-(CYCLOPROPYLMETHYL)-3-{4-[3-(1H-INDOL-3-YL)PROPANOYL]-1,4-DIAZEPAN-1-YL}PYRROLIDIN-2-ONE;AKOS024453770	408.252526	2.16257	both	mcescaf	pluskal_nencka_mce_5001_K10_id
VDKJXCKRAPFVEH-UHFFFAOYSA-N	VDKJXCKRAPFVEH	O=C(NNc1nc(Cl)ccc1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	O=C(NNc1nc(Cl)ccc1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	8-chloro-N'-(6-chloro-2-pyridinyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbohydrazide	8-chloro-N'-(6-chloro-2-pyridinyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbohydrazide;AI-204/31693024;8-chloro-N'-(6-chloropyridin-2-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbohydrazide;Row138741	389.0058	3.107560000000001	both	mcescaf	pluskal_nencka_mce_5001_K10_id
LXTOFSSTRXQSAU-UHFFFAOYSA-N	LXTOFSSTRXQSAU	CCN(Cc1ccccc1)c1ncc(-c2noc(CN3CCCC(C)C3)n2)cc1	CCN(Cc1ccccc1)c1ncc(-c2noc(CN3CCCC(C)C3)n2)cc1	N-benzyl-N-ethyl-5-{5-[(3-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridin-2-amine	N-benzyl-N-ethyl-5-{5-[(3-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridin-2-amine;AKOS021787831	391.237211	3.5199500000000024	positive	mcescaf	pluskal_nencka_mce_5001_K10_id
POAGHKZQXKQJAC-UHFFFAOYSA-N	POAGHKZQXKQJAC	Cn1cnnc1SCC(=O)n1c2c(CCCC2)c2ccccc21	Cn1cnnc1SCC(=O)n1c2c(CCCC2)c2ccccc21	9-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,3,4,9-tetrahydro-1H-carbazole	9-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,3,4,9-tetrahydro-1H-carbazole;314039-41-3;2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;ChemDiv1_009971;Oprea1_484209;Oprea1_681832;HMS615F05;CCG-20415;STK023564;AKOS001073312;WAY-386584;VU0032377-1;AG-690/12871261;SR-01000493306;SR-01000493306-1;Z56886852;2-[(4-METHYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]-1-(1,2,3,4-TETRAHYDRO-9H-CARBAZOL-9-YL)-1-ETHANONE;2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone;Row126851	326.120132	2.43525	positive	mcescaf	pluskal_nencka_mce_5001_K10_id
CFWAAIZGVGUQQI-UHFFFAOYSA-N	CFWAAIZGVGUQQI	CCCCC(=O)N1CC2(CC)CN(C(=O)CCCC)CC(CC)(C1)C2=O	CCCCC(=O)N1CC2(CC)CN(C(=O)CCCC)CC(CC)(C1)C2=O	1,5-diethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one	1,5-diethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one;1,5-diethyl-3,7-dipentanoyl-3,7-diazabicyclo[3.3.1]nonan-9-one;Row163536	364.272593	3.4131000000000027	positive	mcescaf	pluskal_nencka_mce_5001_K10_id
OGYZPWONPFHXSP-UHFFFAOYSA-N	OGYZPWONPFHXSP	CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC	CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC	2-(2-furyl)-5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazole	2-(2-furyl)-5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazole;2-(furan-2-yl)-5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazole;SMR000111058;MLS000106681;Cambridge id 5555773;Oprea1_210094;Oprea1_753907;MLS002539823;CHEMBL1422307;HMS1583A04;HMS2443I05;STK437473;AKOS003240331;AK-968/11284694;SR-01000212993;SR-01000212993-1;Row148629	344.137222	2.04543	positive	mcescaf	pluskal_nencka_mce_5001_K10_id
HTMIPJFTUIHERD-WOJGMQOQSA-N	HTMIPJFTUIHERD	O=c1c2ccccc2nc(-c2ccco2)n1N=Cc1ccco1	O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1	2-(2-furyl)-3-[(2-furylmethylene)amino]-4(3H)-quinazolinone	2-(2-furyl)-3-[(2-furylmethylene)amino]-4(3H)-quinazolinone;SMR000009838;MLS000077342;CHEMBL3196412;AKOS000659500;AE-848/34078025;SR-01000359297;SR-01000359297-1;2-(furan-2-yl)-3-[(E)-furan-2-ylmethylideneamino]quinazolin-4-one;2-Furan-2-yl-3-{[1-furan-2-yl-meth-(E)-ylidene]-amino}-3H-quinazolin-4-one;Row108991	305.080041	3.1684400000000013	positive	mcescaf	pluskal_nencka_mce_5001_K10_id
MISRAUIAGDGPAE-UHFFFAOYSA-N	MISRAUIAGDGPAE	Cn1nccc1-c1cncc(CNC(=O)OCCN2CCOCC2)c1	Cn1nccc1-c1cncc(CNC(=O)OCCN2CCOCC2)c1	2-morpholinoethyl ((5-(1-methyl-1H-pyrazol-5-yl)pyridin-3-yl)methyl)carbamate	2-morpholinoethyl ((5-(1-methyl-1H-pyrazol-5-yl)pyridin-3-yl)methyl)carbamate;AKOS032462920;F6560-6089;2-morpholin-4-ylethyl N-[[5-(2-methylpyrazol-3-yl)pyridin-3-yl]methyl]carbamate;2034560-13-7;Row60859	345.18009	0.6057700000000006	positive	mcescaf	pluskal_nencka_mce_5001_K10_id
ONSGAJQUBYIEAH-UHFFFAOYSA-N	ONSGAJQUBYIEAH	CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2	CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2	1-(3-{3-ETHYL-3H-IMIDAZO[4,5-B]PYRIDIN-2-YL}PYRROLIDIN-1-YL)-3,3-DIMETHYLBUTAN-1-ONE	1-(3-{3-ETHYL-3H-IMIDAZO[4,5-B]PYRIDIN-2-YL}PYRROLIDIN-1-YL)-3,3-DIMETHYLBUTAN-1-ONE;AKOS025228595	314.210661	2.7201700000000004	positive	mcescaf	pluskal_nencka_mce_5001_K11_id
VMNVVTQMPPJTRF-UHFFFAOYSA-N	VMNVVTQMPPJTRF	COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1	COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1	SMR000073493	SMR000073493;1-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-2,6-dimethylpiperidine;MLS000099255;MLS002541832;CHEMBL1347997;HMS2491N20;STL375429;AKOS000409484;AKOS025248385;1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone;AH-487/41731157;SR-01000265505;SR-01000265505-1;1-(2,6-dimethylpiperidin-1-yl)-2-{[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone;4-(3-{[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)phenyl methyl ether;Row136510	374.177647	2.65078	positive	mcescaf	pluskal_nencka_mce_5001_K11_id
QRSLYQPONMQITO-UHFFFAOYSA-N	QRSLYQPONMQITO	COc1ccc(C2CC(C3C(=O)CCCC3O)C3=C(CCCC3=O)O2)cc1	COc1ccc(C2CC(C3C(=O)CCCC3O)C3=C(CCCC3=O)O2)cc1	4-(2-hydroxy-6-oxocyclohexyl)-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-5H-chromen-5-one	4-(2-hydroxy-6-oxocyclohexyl)-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-5H-chromen-5-one;Oprea1_617474;4-(2-hydroxy-6-oxocyclohexyl)-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one;AD-276/36987015;Row105375	370.178024	2.9928800000000013	missing	mcescaf	pluskal_nencka_mce_5001_K11_id
CFMGJBIQBIITBD-UHFFFAOYSA-N	CFMGJBIQBIITBD	CCc1c(C)sc(NC(=O)c2noc(-c3ccc(C)cc3)c2)c1C#N	CCc1c(C)sc(NC(=O)c2noc(-c3ccc(C)cc3)c2)c1C#N	N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide	N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide;BAS 09529915;STK341310;AKOS000559476;AN-329/43211223;N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-5-(4-methylphenyl)-3-isoxazolecarboxamide;Row173014	351.104148	3.6721400000000015	missing	mcescaf	pluskal_nencka_mce_5001_K11_id
GFPUWRNMHBIRRT-UHFFFAOYSA-N	GFPUWRNMHBIRRT	Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1	Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1	AKOS021873276	AKOS021873276;2-{3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethyl-1H-pyrrol-1-yl}-1-(3-methylpiperidino)-1-ethanone	396.196154	3.350080000000002	positive	mcescaf	pluskal_nencka_mce_5001_K11_id
DURQDOCVSOWMJW-LFVJCYFKSA-N	DURQDOCVSOWMJW	CCCS(=O)(=O)c1c(C(=O)NN=Cc2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC	CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC	AKOS003362303	AKOS003362303;N'-benzylidene-8-methyl-1,2-bis(propylsulfonyl)-3-indolizinecarbohydrazide;N-[(E)-benzylideneamino]-8-methyl-1,2-bis(propylsulfonyl)indolizine-3-carboxamide;Row115182	489.139213	2.784660000000001	both	mcescaf	pluskal_nencka_mce_5001_K11_id
NUINSJCCOUCFCQ-UHFFFAOYSA-N	NUINSJCCOUCFCQ	Cc1nc(OC2CCN(C(=O)c3ccc(C#N)cc3)C2)ccc1	Cc1nc(OC2CCN(C(=O)c3ccc(C#N)cc3)C2)ccc1	1904021-20-0	1904021-20-0;4-(3-((6-methylpyridin-2-yl)oxy)pyrrolidine-1-carbonyl)benzonitrile;4-[3-(6-methylpyridin-2-yl)oxypyrrolidine-1-carbonyl]benzonitrile;4-{3-[(6-methylpyridin-2-yl)oxy]pyrrolidine-1-carbonyl}benzonitrile;AKOS025350533;F6476-0828;Row63023	307.132077	1.92866	positive	mcescaf	pluskal_nencka_mce_5001_K11_id
XLHSVPSTHXJLFZ-UHFFFAOYSA-N	XLHSVPSTHXJLFZ	Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O	Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O	1421585-74-1	1421585-74-1;3-(4-fluorophenyl)-1-methyl-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazole-5-carboxamide;AKOS024547781;VU0543506-1;F6279-0669;5-(4-fluorophenyl)-2-methyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazole-3-carboxamide;Row84789	364.133554	1.83964	both	mcescaf	pluskal_nencka_mce_5001_K11_id
LAQLKPKJSAOYQO-UHFFFAOYSA-N	LAQLKPKJSAOYQO	CCOC(=O)c1cc2c(CCCC2=O)n(-c2ccccc2)c1=O	CCOC(=O)c1cc2c(CCCC2=O)n(-c2ccccc2)c1=O	ethyl 2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylate	ethyl 2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylate;ethyl 2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate;CBMicro_023480;Oprea1_295574;SCHEMBL9803045;ethyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate;CCG-10221;AKOS021982402;BIM-0023615.P001;AK-968/37077051;SR-01000211742;SR-01000211742-1;Row156804	311.115758	3.0789500000000016	positive	mcescaf	pluskal_nencka_mce_5001_K12_id
JZAVYSQDSKOBNR-UHFFFAOYSA-N	JZAVYSQDSKOBNR	O=C(NC1CC2(CCOCC2)C1)NC1CC2(CCOCC2)C1	O=C(NC1CC2(CCOCC2)C1)NC1CC2(CCOCC2)C1	1,3-bis({7-oxaspiro[3.5]nonan-2-yl})urea	1,3-bis({7-oxaspiro[3.5]nonan-2-yl})urea;2320573-36-0;AKOS040694191;1,3-Bis(7-oxaspiro[3.5]nonan-2-yl)urea;Row59797	308.209993	2.204	missing	mcescaf	pluskal_nencka_mce_5001_K12_id
RPFNFNVUEHJHDU-UHFFFAOYSA-N	RPFNFNVUEHJHDU	Cc1ccc(C2CC2C(=O)NNC(=S)Nc2cc(Cl)c(F)cc2)cc1	Cc1ccc(C2CC2C(=O)NNC(=S)Nc2cc(Cl)c(F)cc2)cc1	N-(3-chloro-4-fluorophenyl)-2-{[2-(4-methylphenyl)cyclopropyl]carbonyl}hydrazinecarbothioamide	N-(3-chloro-4-fluorophenyl)-2-{[2-(4-methylphenyl)cyclopropyl]carbonyl}hydrazinecarbothioamide;STL176294;AKOS003790664;1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea;AK-968/41923616;N-(3-CHLORO-4-FLUOROPHENYL)-2-{[2-(4-METHYLPHENYL)CYCLOPROPYL]CARBONYL}-1-HYDRAZINECARBOTHIOAMIDE;Row162357	377.076489	3.4187900000000013	both	mcescaf	pluskal_nencka_mce_5001_K12_id
KNEYRFGPHIEPRS-UHFFFAOYSA-N	KNEYRFGPHIEPRS	CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1	CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1	AKOS021791761	AKOS021791761;N-(3,5-difluorobenzyl)-3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl}propanamide;N-[(3,5-difluorophenyl)methyl]-3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl}propanamide	403.218367	2.683670000000001	both	mcescaf	pluskal_nencka_mce_5001_K12_id
FCSMNYFXCBUJCC-UHFFFAOYSA-N	FCSMNYFXCBUJCC	Nc1nc(-c2ccc(I)cc2)nc(N)n1	Nc1nc(-c2ccc(I)cc2)nc(N)n1	6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine	6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine;4-amino-6-(4-iodophenyl)-1,3,5-triazin-2-ylamine;Cambridge id 5253335;CBDivE_009230;STK388660;AKOS000734825;AB00076796-01;AG-205/40099046;SR-01000508510;SR-01000508510-1;Row118565	312.982443	0.1663600000000004	positive	mcescaf	pluskal_nencka_mce_5001_K12_id
HGVWXEWHYKZIMG-UHFFFAOYSA-N	HGVWXEWHYKZIMG	CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1	CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1	954658-65-2	954658-65-2;1-(4-chlorophenyl)-N-(2-(ethylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide;1-(4-chlorophenyl)-N-[2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;AKOS024644948;SR-01000912423;SR-01000912423-1;F2383-0565;1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide;Row97047	428.063127	2.444960000000001	negative	mcescaf	pluskal_nencka_mce_5001_K12_id
NEDLGKFYBOEPHI-UHFFFAOYSA-N	NEDLGKFYBOEPHI	COc1c(CN2CCOCC2)cc(C2NC(C(=O)O)CS2)cc1	COc1c(CN2CCOCC2)cc(C2NC(C(=O)O)CS2)cc1	491832-04-3	491832-04-3;2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid;2-(4-Methoxy-3-(morpholinomethyl)phenyl)thiazolidine-4-carboxylic acid;AK-968/37173126;MFCD01564344;STK325403;AKOS005429962;LS-05081;CS-0323071;A918210;2-(4-Methoxy-3-(morpholinomethyl)phenyl)thiazolidine-4-carboxylicacid;2-[4-methoxy-3-(4-morpholinylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid;2-{4-methoxy-3-[(morpholin-4-yl)methyl]phenyl}-1,3-thiazolidine-4-carboxylic acid	338.130028	0.7437700000000007	positive	mcescaf	pluskal_nencka_mce_5001_K12_id
VNALZMBFUSIKPN-UHFFFAOYSA-N	VNALZMBFUSIKPN	CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1	CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1	STK514161	STK514161;2-[(3,5-dichlorophenyl)amino]-2'-(4-ethylpiperazin-1-yl)-4'-methyl-1,6-dihydro-[4,5'-bipyrimidin]-6-one;AKOS003192448	459.134114	3.050950000000001	both	mcescaf	pluskal_nencka_mce_5001_K12_id
ZDLCUQGKROPZGC-UHFFFAOYSA-N	ZDLCUQGKROPZGC	CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1	CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1	STL207471	STL207471;AKOS002335820;5-bromo-2-methylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;5-bromo-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(methylsulfonyl)-4-pyrimidinecarboxamide;5-bromo-2-(methylsulfonyl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide;Row234630	404.956493	1.27176	both	mcescaf	pluskal_nencka_mce_5001_K13_id
QPKSRSJQNLJHDG-UHFFFAOYSA-N	QPKSRSJQNLJHDG	c1ccc(Cn2c(CSc3nnnn3C3CCCCC3)nc3ccccc32)cc1	c1ccc(Cn2c(CSc3nnnn3C3CCCCC3)nc3ccccc32)cc1	Oprea1_317117	Oprea1_317117;Oprea1_347855;HMS1613J12;1-benzyl-2-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]benzimidazole;1-Benzyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanylmethyl)-1H-benzoimidazole;AKOS000626562;AN-023/12770005;(1-benzyl-1H-benzimidazol-2-yl)methyl 1-cyclohexyl-1H-tetraazol-5-yl sulfide;1-BENZYL-2-{[(1-CYCLOHEXYL-1H-1,2,3,4-TETRAZOL-5-YL)SULFANYL]METHYL}-1H-1,3-BENZODIAZOLE;Row165555	404.178316	4.222750000000004	positive	mcescaf	pluskal_nencka_mce_5001_K13_id
OKXWOOMZTLVVIB-UHFFFAOYSA-N	OKXWOOMZTLVVIB	CCCN1C(=O)CCc2c1ccc(NC(=O)c1nn(CC)cc1)c2	CCCN1C(=O)CCc2c1ccc(NC(=O)c1nn(CC)cc1)c2	1-ETHYL-N-(2-OXO-1-PROPYL-1,2,3,4-TETRAHYDROQUINOLIN-6-YL)-1H-PYRAZOLE-3-CARBOXAMIDE	1-ETHYL-N-(2-OXO-1-PROPYL-1,2,3,4-TETRAHYDROQUINOLIN-6-YL)-1H-PYRAZOLE-3-CARBOXAMIDE;AKOS021799962;NCGC00425421-01;BRD-K50373839-001-01-0	326.174276	1.9738599999999995	positive	mcescaf	pluskal_nencka_mce_5001_K13_id
IWAOJJKXLSYCBM-UHFFFAOYSA-N	IWAOJJKXLSYCBM	CCN(CC)CCCNCc1cc2c(cc1)n(C)c(=O)n2C	CCN(CC)CCCNCc1cc2c(cc1)n(C)c(=O)n2C	HMS3467B14	HMS3467B14;STK512526;AKOS001478438;5-({[3-(diethylamino)propyl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one;5-({[3-(DIETHYLAMINO)PROPYL]AMINO}METHYL)-1,3-DIMETHYL-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-2-ONE	304.226312	2.11526	positive	mcescaf	pluskal_nencka_mce_5001_K13_id
CTLLOQNLEKGOGW-UHFFFAOYSA-N	CTLLOQNLEKGOGW	COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1	COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1	HMS3431D21	HMS3431D21;AKOS000727369;AKOS016336497;Z247607440;3-[(2-CHLORO-6-FLUOROPHENYL)METHYL]-9-(3-METHOXYPHENYL)-1,7-DIMETHYL-1H,2H,3H,4H,6H,7H,8H,9H-PYRIMIDO[1,2-G]PURINE-2,4-DIONE	483.147345	3.626920000000003	positive	mcescaf	pluskal_nencka_mce_5001_K13_id
FJMZMSNRMNFIHS-UHFFFAOYSA-N	FJMZMSNRMNFIHS	CC(C)CS(=O)(=O)NCC(c1cocc1)N1CCSCC1	CC(C)CS(=O)(=O)NCC(c1cocc1)N1CCSCC1	2034542-40-8	2034542-40-8;N-(2-(furan-3-yl)-2-thiomorpholinoethyl)-2-methylpropane-1-sulfonamide;N-[2-(furan-3-yl)-2-(thiomorpholin-4-yl)ethyl]-2-methylpropane-1-sulfonamide;AKOS026687812;F6353-5791;N-[2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]-2-methylpropane-1-sulfonamide;Row65863	332.122835	1.89019	both	mcescaf	pluskal_nencka_mce_5001_K13_id
GKBLWSLWCBFTQO-UHFFFAOYSA-N	GKBLWSLWCBFTQO	CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O	CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O	876670-95-0	876670-95-0;F2583-0186;AKOS000727511;AKOS016051492;8-(furan-2-ylmethyl)-1,7-dimethyl-3-(3-oxobutan-2-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione;Row84958	369.143704	2.29685	positive	mcescaf	pluskal_nencka_mce_5001_K13_id
BQEQJAKHJTVAOO-UHFFFAOYSA-N	BQEQJAKHJTVAOO	CCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1(C)c3ccccc3C2(C)c2ccccc21	CCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1(C)c3ccccc3C2(C)c2ccccc21	ethyl 2-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate	ethyl 2-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate;ethyl 2-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate (non-preferred name);Oprea1_051789;STK258074;AKOS000365646;AKOS022012672;AG-205/12140156;SR-01000522125;SR-01000522125-1;ethyl 2-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate;Row115587	451.178358	3.953940000000003	positive	mcescaf	pluskal_nencka_mce_5001_K13_id
LIFUGRCOPWQCKF-UHFFFAOYSA-N	LIFUGRCOPWQCKF	CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2	CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2	N-CYCLOPENTYL-2-(N-METHYL2-PHENYL-1H-1,3-BENZODIAZOLE-5-SULFONAMIDO)ACETAMIDE	N-CYCLOPENTYL-2-(N-METHYL2-PHENYL-1H-1,3-BENZODIAZOLE-5-SULFONAMIDO)ACETAMIDE;HMS3472E22;AKOS001933374	412.156912	1.99275	both	mcescaf	pluskal_nencka_mce_5001_K14_id
KBUUZSMTMCZRRH-UHFFFAOYSA-N	KBUUZSMTMCZRRH	CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1	CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1	ethyl 2-({[1-(furan-2-ylmethyl)-5-oxopyrrolidin-3-yl]carbonyl}amino)-1,3-thiazole-4-carboxylate	ethyl 2-({[1-(furan-2-ylmethyl)-5-oxopyrrolidin-3-yl]carbonyl}amino)-1,3-thiazole-4-carboxylate;EiM08-38468;STL476714;AKOS027472920;AO-022/43513576;ethyl 2-({[1-(2-furylmethyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)-1,3-thiazole-4-carboxylate;ETHYL 2-({[1-(2-FURYLMETHYL)-5-OXOTETRAHYDRO-1H-PYRROL-3-YL]CARBONYL}AMINO)-1,3-THIAZOLE-4-CARBOXYLATE;ethyl 2-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate;Row194437	363.088892	1.40997	both	mcescaf	pluskal_nencka_mce_5001_K14_id
NBGFBYNTQKUALK-UHFFFAOYSA-N	NBGFBYNTQKUALK	CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C	CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C	2-[(4-ethyl-5-{[4-(propan-2-yl)phenoxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide	2-[(4-ethyl-5-{[4-(propan-2-yl)phenoxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide;STK139744;AKOS005405278;2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide;AN-698/41760713;2-({4-ethyl-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methylcyclohexyl)acetamide;Row188694	430.240247	4.107560000000003	positive	mcescaf	pluskal_nencka_mce_5001_K14_id
YWSAFWJIRGVBKP-UHFFFAOYSA-N	YWSAFWJIRGVBKP	O=C(c1nccc(-n2cccc2)c1)N1CCn2c1nc1ccccc12	O=C(c1nccc(-n2cccc2)c1)N1CCn2c1nc1ccccc12	1421458-46-9	1421458-46-9;5-[4-(1H-pyrrol-1-yl)pyridine-2-carbonyl]-2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),6,9,11-tetraene;F6389-0252;AKOS024553002;1,2-Dihydroimidazo[1,2-a]benzimidazol-3-yl-(4-pyrrol-1-ylpyridin-2-yl)methanone;(4-(1H-pyrrol-1-yl)pyridin-2-yl)(2,3-dihydro-1H-benzo[d]imidazo[1,2-a]imidazol-1-yl)methanone;Row81153	329.12766	1.82865	positive	mcescaf	pluskal_nencka_mce_5001_K14_id
ZJPYNDSUUAYEPY-UHFFFAOYSA-N	ZJPYNDSUUAYEPY	Cc1c(-c2cc3c(cc2)OC(C)C(=O)N3)nc(NC(=O)COc2ccc(Cl)cc2)s1	Cc1c(-c2cc3c(cc2)OC(C)C(=O)N3)nc(NC(=O)COc2ccc(Cl)cc2)s1	AKOS004924018	AKOS004924018;2-(4-chlorophenoxy)-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide	443.070655	2.3880500000000007	both	mcescaf	pluskal_nencka_mce_5001_K14_id
VMFCPKMXXMFGCB-UHFFFAOYSA-N	VMFCPKMXXMFGCB	N#Cc1cc2c(nc1SCC(=O)Nc1c(Cl)ccc(Cl)c1)C1CCN2CC1	N#Cc1cc2c(nc1SCC(=O)Nc1c(Cl)ccc(Cl)c1)C1CCN2CC1	723748-47-8	723748-47-8;2-({4-cyano-1,6-diazatricyclo[6.2.2.0^{2,7}]dodeca-2(7),3,5-trien-5-yl}sulfanyl)-N-(2,5-dichlorophenyl)acetamide;2-[(4-Cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide;2-[(4-cyano-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-trien-5-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide;2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide;SMR000115130;MLS000547127;CHEMBL1426158;HMS2394L10;STK686010;AKOS004112917;SS-0099;CS-0322564;AM-807/42860088;2-[(7-Cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)thio]-N-(2,5-dichlorophenyl)-acetamide	418.042187	3.7096300000000015	positive	mcescaf	pluskal_nencka_mce_5001_K14_id
WASIIVWEXBOOSI-UHFFFAOYSA-N	WASIIVWEXBOOSI	CC(C)(C)C(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1	CC(C)(C)C(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1	2,2-dimethyl-N-[2-(4-morpholinylsulfonyl)ethyl]-N-(2-pyridinylmethyl)propanamide	2,2-dimethyl-N-[2-(4-morpholinylsulfonyl)ethyl]-N-(2-pyridinylmethyl)propanamide;STK629486;AKOS005562017;AO-022/43451951;2,2-dimethyl-N-(2-morpholin-4-ylsulfonylethyl)-N-(pyridin-2-ylmethyl)propanamide;2,2-dimethyl-N-[2-(morpholin-4-ylsulfonyl)ethyl]-N-(pyridin-2-ylmethyl)propanamide;Row192335	369.172227	1.0635900000000011	positive	mcescaf	pluskal_nencka_mce_5001_K14_id
VQBKTJIFLWTWQU-UHFFFAOYSA-N	VQBKTJIFLWTWQU	CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1	CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1	1-(2,5-DIMETHYLPHENYL)-N-[2-(PROPANE-1-SULFONYL)-1,3-BENZOTHIAZOL-6-YL]METHANESULFONAMIDE	1-(2,5-DIMETHYLPHENYL)-N-[2-(PROPANE-1-SULFONYL)-1,3-BENZOTHIAZOL-6-YL]METHANESULFONAMIDE;HMS3556D07;AKOS005050024	438.07417	2.9575700000000014	negative	mcescaf	pluskal_nencka_mce_5001_K14_id
QBQFCTBQWCRDIR-UHFFFAOYSA-N	QBQFCTBQWCRDIR	CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1	CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1	Row187719	Row187719	325.983694	2.31985	both	mcescaf	pluskal_nencka_mce_5001_K15_id
LHHQRYAFTGJCIC-UHFFFAOYSA-N	LHHQRYAFTGJCIC	CCN1C(=O)COc2c1ccc(-c1noc(C(=O)N3CCN(C)CC3)n1)c2	CCN1C(=O)COc2c1ccc(-c1noc(C(=O)N3CCN(C)CC3)n1)c2	4-ETHYL-7-[5-(4-METHYLPIPERAZINE-1-CARBONYL)-1,2,4-OXADIAZOL-3-YL]-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE	4-ETHYL-7-[5-(4-METHYLPIPERAZINE-1-CARBONYL)-1,2,4-OXADIAZOL-3-YL]-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE;AKOS021819989	371.159354	-0.4082499999999982	positive	mcescaf	pluskal_nencka_mce_5001_K15_id
OIHHVGLYFDEQBS-UHFFFAOYSA-N	OIHHVGLYFDEQBS	Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1	Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1	942033-46-7	942033-46-7;5-(dimethylamino)-2-{5-[(2-methylphenoxy)methyl]furan-2-yl}-1,3-oxazole-4-carbonitrile;5-(dimethylamino)-2-(5-((o-tolyloxy)methyl)furan-2-yl)oxazole-4-carbonitrile;5-(dimethylamino)-2-[5-[(2-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile;AKOS001526975;NCGC00300054-01;AB01297699-01;SR-01000918663;SR-01000918663-1;F3309-0834;Row89360	323.126991	2.37253	positive	mcescaf	pluskal_nencka_mce_5001_K15_id
ZYGODCMDHLWMFK-UHFFFAOYSA-N	ZYGODCMDHLWMFK	CCc1noc(-c2cccn2Cc2cc(F)c(OC)cc2)n1	CCc1noc(-c2cccn2Cc2cc(F)c(OC)cc2)n1	3-ETHYL-5-{1-[(3-FLUORO-4-METHOXYPHENYL)METHYL]-1H-PYRROL-2-YL}-1,2,4-OXADIAZOLE	3-ETHYL-5-{1-[(3-FLUORO-4-METHOXYPHENYL)METHYL]-1H-PYRROL-2-YL}-1,2,4-OXADIAZOLE;CHEMBL4924508;AKOS021846952	301.122655	2.344650000000001	positive	mcescaf	pluskal_nencka_mce_5001_K15_id
ALBFVAGPAOBFQA-UHFFFAOYSA-N	ALBFVAGPAOBFQA	Cn1cc(I)c(C(=O)Nc2nocc2)n1	Cn1cc(I)c(C(=O)Nc2nocc2)n1	4-iodo-N-(3-isoxazolyl)-1-methyl-1H-pyrazole-3-carboxamide	4-iodo-N-(3-isoxazolyl)-1-methyl-1H-pyrazole-3-carboxamide;4-iodo-1-methyl-N-(1,2-oxazol-3-yl)pyrazole-3-carboxamide;AKOS003752236;AK-968/15607298;Row156184	317.961373	0.82968	positive	mcescaf	pluskal_nencka_mce_5001_K15_id
SDUMVMBHAIQPDQ-XSFVSMFZSA-N	SDUMVMBHAIQPDQ	CCN(CC)c1ccc(C=NNC(=S)Nc2cccc(C)c2)cc1	CCN(CC)c1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1	4-(diethylamino)benzaldehyde N-(3-methylphenyl)thiosemicarbazone	4-(diethylamino)benzaldehyde N-(3-methylphenyl)thiosemicarbazone;STK092049;1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(3-methylphenyl)thiourea;AKOS000483046;NCGC00328561-01;AB01321571-02;AN-329/40214775;(2E)-2-[4-(diethylamino)benzylidene]-N-(3-methylphenyl)hydrazinecarbothioamide;3-[(E)-{[4-(DIETHYLAMINO)PHENYL]METHYLIDENE}AMINO]-1-(3-METHYLPHENYL)THIOUREA;Row168222	340.172168	3.291080000000002	missing	mcescaf	pluskal_nencka_mce_5001_K15_id
QWOUSSMYUMKTNH-UHFFFAOYSA-N	QWOUSSMYUMKTNH	Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O	Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O	N-(2,4-difluorophenyl)-4-[(2-methylbenzyl)(methylsulfonyl)amino]benzamide	N-(2,4-difluorophenyl)-4-[(2-methylbenzyl)(methylsulfonyl)amino]benzamide;STL061678;AKOS000373888;N-(2,4-difluorophenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide;AH-487/42143752;Row137489	430.11627	3.566370000000002	negative	mcescaf	pluskal_nencka_mce_5001_K15_id
IXHHDHKZLRGIGR-UHFFFAOYSA-N	IXHHDHKZLRGIGR	Cn1c(=O)c2c(ncn2CCCOC2c3ccccc3CCc3ccccc32)n(C)c1=O	Cn1c(=O)c2c(ncn2CCCOC2c3ccccc3CCc3ccccc32)n(C)c1=O	AM-814/41091807	AM-814/41091807;1,3-Dimethyl-7-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)propyl]purine-2,6-dione;7-[3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yloxy)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione;Row164764	430.200491	3.881120000000003	positive	mcescaf	pluskal_nencka_mce_5001_K15_id
HOYNDNFPKOSHQC-UHFFFAOYSA-N	HOYNDNFPKOSHQC	CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O	CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O	5-bromo-N-{3-[methyl(methylsulfonyl)amino]phenyl}-2-thiophenesulfonamide	5-bromo-N-{3-[methyl(methylsulfonyl)amino]phenyl}-2-thiophenesulfonamide;5-bromo-N-[3-[methyl(methylsulfonyl)amino]phenyl]thiophene-2-sulfonamide;640718-77-0;5-bromo-N-{3-[methyl(methylsulfonyl)amino]phenyl}thiophene-2-sulfonamide;STK118228;AKOS000388332;AH-487/42145029;SR-01000270237;SR-01000270237-1;5-bromo-N-(3-(N-methylmethylsulfonamido)phenyl)thiophene-2-sulfonamide;Row137529	423.922082	1.83797	negative	mcescaf	pluskal_nencka_mce_5001_K16_id
GEJYLFJPMSGWPB-UHFFFAOYSA-N	GEJYLFJPMSGWPB	COc1ccc(Nc2nc(Sc3nncn3C)nc(Nc3ccc(OC)cc3)n2)cc1	COc1ccc(Nc2nc(Sc3nncn3C)nc(Nc3ccc(OC)cc3)n2)cc1	351190-25-5	351190-25-5;N,N'-bis(4-methoxyphenyl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(4-methoxyphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine;ChemDiv1_009975;CBKinase1_001028;CBKinase1_013428;HMS615F09;STK046616;AKOS001670800;CCG-112056;AJ-292/12785010;SR-01000493508;SR-01000493508-1;BRD-K27810357-001-01-3;N-{4-(4-METHOXYANILINO)-6-[(4-METHYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]-1,3,5-TRIAZIN-2-YL}-N-(4-METHOXYPHENYL)AMINE;N~2~,N~4~-bis(4-methoxyphenyl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine;Row140097	436.142993	0.992419999999999	both	mcescaf	pluskal_nencka_mce_5001_K16_id
PNOZUNOLVJSISN-UHFFFAOYSA-N	PNOZUNOLVJSISN	Clc1c2[nH]cc(-c3nnnn3-c3cc4ccccc4cc3)c2ccc1	Clc1c2[nH]cc(-c3nnnn3-c3cc4ccccc4cc3)c2ccc1	7-chloro-3-[1-(2-naphthyl)-1H-tetraazol-5-yl]-1H-indole	7-chloro-3-[1-(2-naphthyl)-1H-tetraazol-5-yl]-1H-indole;CHEMBL4996529;AKOS024385131;AG-401/43237612;7-chloro-3-(1-naphthalen-2-yltetrazol-5-yl)-1H-indole;Row120061	345.078123	3.190330000000001	both	mcescaf	pluskal_nencka_mce_5001_K16_id
IKERNSPTQDBGDT-UHFFFAOYSA-N	IKERNSPTQDBGDT	CC1CN(S(=O)(=O)c2ccc(F)cc2)C(C)CN1S(=O)(=O)c1ccc(F)cc1	CC1CN(S(=O)(=O)c2ccc(F)cc2)C(C)CN1S(=O)(=O)c1ccc(F)cc1	1,4-bis[(4-fluorophenyl)sulfonyl]-2,5-dimethylpiperazine	1,4-bis[(4-fluorophenyl)sulfonyl]-2,5-dimethylpiperazine;ChemDiv3_007461;Cambridge id 7266540;Oprea1_530755;HMS1494D03;CCG-26421;STK433047;AKOS001774219;AKOS022022460;IDI1_025371;BRD-A91624852-001-01-1;1,4-BIS(4-FLUOROBENZENESULFONYL)-2,5-DIMETHYLPIPERAZINE;Row153039	430.083256	2.220980000000001	missing	mcescaf	pluskal_nencka_mce_5001_K16_id
ZBKCHDXSGACZLM-UHFFFAOYSA-N	ZBKCHDXSGACZLM	CC(C)n1cc2cc(C(=O)NCCc3cnccc3)sc2c1	CC(C)n1cc2cc(C(=O)NCCc3cnccc3)sc2c1	5-(PROPAN-2-YL)-N-[2-(PYRIDIN-3-YL)ETHYL]-5H-THIENO[2,3-C]PYRROLE-2-CARBOXAMIDE	5-(PROPAN-2-YL)-N-[2-(PYRIDIN-3-YL)ETHYL]-5H-THIENO[2,3-C]PYRROLE-2-CARBOXAMIDE;AKOS025228705	313.124883	3.113360000000002	positive	mcescaf	pluskal_nencka_mce_5001_K16_id
ITIATIJEYFMHCY-UHFFFAOYSA-N	ITIATIJEYFMHCY	CC1CCCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C1	CC1CCCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C1	1-(3-methylpiperidin-1-yl)-2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propan-1-one	1-(3-methylpiperidin-1-yl)-2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propan-1-one;BAS 03153517;MLS000525787;CHEMBL1449736;HMS2487D07;STK338905;AKOS000557192;AKOS022008748;1-(3-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one;SMR000116261;AN-329/42285866;1-(3-Methyl-piperidin-1-yl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-propan-1-one;1-methyl-2-(3-methyl-1-piperidinyl)-2-oxoethyl 4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl sulfide;Row171627	409.143568	4.358760000000004	positive	mcescaf	pluskal_nencka_mce_5001_K16_id
SIIIFWHCAPGENZ-UHFFFAOYSA-N	SIIIFWHCAPGENZ	Cc1nn(CCC(=O)N2CCCC(OCc3nc(C)no3)C2)c(C)c1	Cc1nn(CCC(=O)N2CCCC(OCc3nc(C)no3)C2)c(C)c1	3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-1-{3-[(3-METHYL-1,2,4-OXADIAZOL-5-YL)METHOXY]PIPERIDIN-1-YL}PROPAN-1-ONE	3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-1-{3-[(3-METHYL-1,2,4-OXADIAZOL-5-YL)METHOXY]PIPERIDIN-1-YL}PROPAN-1-ONE;AKOS024449559	347.19574	1.5704199999999997	positive	mcescaf	pluskal_nencka_mce_5001_K16_id
GEETXRNGUDKFHG-UHFFFAOYSA-N	GEETXRNGUDKFHG	Fc1ccc(-c2cncc(N3CCNCC3)n2)cc1	Fc1ccc(-c2cncc(N3CCNCC3)n2)cc1	2-(4-fluorophenyl)-6-(piperazin-1-yl)pyrazine	2-(4-fluorophenyl)-6-(piperazin-1-yl)pyrazine;2095561-41-2;SCHEMBL22236834;AKOS040820609;Row60343	258.128075	0.9316699999999996	positive	mcescaf	pluskal_nencka_mce_5001_K16_id
AAJANDWRABHMKV-UHFFFAOYSA-N	AAJANDWRABHMKV	O=c1[nH]c(=O)c2c([nH]1)c1c(C(F)(F)F)cc(Cc3ccccc3)nc1s2	O=c1[nH]c(=O)c2c([nH]1)c1c(C(F)(F)F)cc(Cc3ccccc3)nc1s2	7-benzyl-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine-2,4-diol	7-benzyl-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine-2,4-diol;674806-89-4;11-benzyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;STK571732;AKOS003681819;AM-807/42859954;SR-01000283028;SR-01000283028-1;Row164605	377.044582	4.2145100000000015	negative	mcescaf	pluskal_nencka_mce_5001_K17_id
RWOUCFQSBNTZNR-UHFFFAOYSA-N	RWOUCFQSBNTZNR	CCOC(=O)c1c(C(O)c2ccc(Cl)cc2)n(C(C)C)c(Br)n1	CCOC(=O)c1c(C(O)c2ccc(Cl)cc2)n(C(C)C)c(Br)n1	1448869-68-8	1448869-68-8;ethyl 2-bromo-5-((4-chlorophenyl)(hydroxy)methyl)-1-isopropyl-1H-imidazole-4-carboxylate;ethyl 2-bromo-5-[(4-chlorophenyl)(hydroxy)methyl]-1-(propan-2-yl)-1H-imidazole-4-carboxylate;ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1-propan-2-ylimidazole-4-carboxylate;SCHEMBL15142009;RWOUCFQSBNTZNR-UHFFFAOYSA-N;YHC86968;AKOS030527943;AS-74297;CS-0040787;D72093;ethyl 2-bromo-5((4-chlorophenyl)(hydroxy)methyl)-1-isopropyl-1H-imidazole-4-carboxylate;2-Bromo-5-[(4-chlorophenyl)-hydroxy-methyl]-1-isopropyl-1H-imidazole-4-carboxylic acid ethyl ester	400.018932	3.974170000000002	both	mcescaf	pluskal_nencka_mce_5001_K17_id
WITFGJWYOOZZBW-UHFFFAOYSA-N	WITFGJWYOOZZBW	CCCc1cc(C(=O)OC)c(NC(=O)C2CCCCC2C(=O)O)s1	CCCc1cc(C(=O)OC)c(NC(=O)C2CCCCC2C(=O)O)s1	2-({[3-(methoxycarbonyl)-5-propylthien-2-yl]amino}carbonyl)cyclohexanecarboxylic acid	2-({[3-(methoxycarbonyl)-5-propylthien-2-yl]amino}carbonyl)cyclohexanecarboxylic acid;2-{[3-(methoxycarbonyl)-5-propylthiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid;Oprea1_471972;AK-968/15364182;STK424097;AKOS003279701;AKOS022165252;2-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid;Row155438	353.129694	2.826670000000001	both	mcescaf	pluskal_nencka_mce_5001_K17_id
RSXUEYFLDNUILS-UHFFFAOYSA-N	RSXUEYFLDNUILS	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1	163521-19-5	163521-19-5;5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylic acid;Vilazodone Carboxylic acid;Vilazodone metabolite M10;93K783WZV4;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;2-Benzofurancarboxylic acid, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-;2-Benzofurancarboxylic acid, 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-;5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxylic acid;5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid;5-{4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxylic acid;5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxylic acid;Vilazodone Carboxy Acid;UNII-93K783WZV4;SCHEMBL2162650;DTXSID70458579;BCP12355;CS-M1885;HY-I0177;MFCD09833264;1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carboxybenzofuran-5-yl)piperazine;AKOS016004184;CS-14419;DA-18280;FT-0705778;I11783;A882566;cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid;5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylicacid	442.200491	3.2273000000000014	both	mcescaf	pluskal_nencka_mce_5001_K17_id
UGLIMKWMXVCHAO-UHFFFAOYSA-N	UGLIMKWMXVCHAO	O=C(NN1C(=O)c2c(ccc(Br)c2)NC1c1cc2c(cc1)OCO2)c1ccncc1	O=C(NN1C(=O)c2c(ccc(Br)c2)NC1c1cc2c(cc1)OCO2)c1ccncc1	N-(2-(1,3-benzodioxol-5-yl)-6-bromo-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)isonicotinamide	N-(2-(1,3-benzodioxol-5-yl)-6-bromo-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)isonicotinamide;N-[2-(1,3-BENZODIOXOL-5-YL)-6-BROMO-4-OXO-1,4-DIHYDRO-3(2H)-QUINAZOLINYL]ISONICOTINAMIDE;Oprea1_834643;STK958106;AKOS003793056;N-[2-(1,3-benzodioxol-5-yl)-6-bromo-4-oxo-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide;AK-968/12687231;N-[2-(1,3-benzodioxol-5-yl)-6-bromo-4-oxo-1,4-dihydroquinazolin-3(2H)-yl]pyridine-4-carboxamide;Row152408	466.027667	2.01474	positive	mcescaf	pluskal_nencka_mce_5001_K17_id
MMDNVZLWXLVBCF-UHFFFAOYSA-N	MMDNVZLWXLVBCF	COC(=O)c1c(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)sc(C(C)=O)c1C	COC(=O)c1c(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)sc(C(C)=O)c1C	STK816428	STK816428;AKOS002231708;AKOS016299151;methyl 5-acetyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-methylthiophene-3-carboxylate;methyl 5-acetyl-2-{[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino}-4-methyl-3-thiophenecarboxylate;methyl 5-acetyl-2-{[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino}-4-methylthiophene-3-carboxylate;Row234293	423.090721	3.6053900000000025	missing	mcescaf	pluskal_nencka_mce_5001_K17_id
XDCSRNLDRQBFAD-UHFFFAOYSA-N	XDCSRNLDRQBFAD	CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(C)O	CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(C)O	1,3,4,5-tetramethyl-2,6-diphenylpiperidin-4-ol	1,3,4,5-tetramethyl-2,6-diphenylpiperidin-4-ol;494791-81-0;Oprea1_001787;Oprea1_382936;1,3,4,5-tetramethyl-2,6-diphenyl-4-piperidinol;STK384440;AKOS000567766;AKOS022068002;AM-760/13743006;Row163673	309.209264	4.328180000000005	positive	mcescaf	pluskal_nencka_mce_5001_K17_id
RROASNULMCPPNH-UHFFFAOYSA-N	RROASNULMCPPNH	O=C(COc1ccccc1F)Nc1c2CCCc2nn1-c1nc2ccccc2s1	O=C(COc1ccccc1F)Nc1c2CCCc2nn1-c1nc2ccccc2s1	1171443-72-3	1171443-72-3;N-(2-(benzo[d]thiazol-2-yl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-2-(2-fluorophenoxy)acetamide;N-[2-(1,3-benzothiazol-2-yl)-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide;AKOS024506824;VU0641908-1;SR-01000922285;SR-01000922285-1;F5323-0462;N-[2-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide;Row100687	408.105625	2.5564300000000006	positive	mcescaf	pluskal_nencka_mce_5001_K17_id
XKSIOJNHGNZOFO-UHFFFAOYSA-N	XKSIOJNHGNZOFO	Cc1c(C)c(NC(=O)COC(=O)C2C3CCC(C3)C2C(=O)c2ccccc2)ccc1	Cc1c(C)c(NC(=O)COC(=O)C2C3CCC(C3)C2C(=O)c2ccccc2)ccc1	2-(2,3-dimethylanilino)-2-oxoethyl 3-benzoylbicyclo[2.2.1]heptane-2-carboxylate	2-(2,3-dimethylanilino)-2-oxoethyl 3-benzoylbicyclo[2.2.1]heptane-2-carboxylate;2-[(2,3-dimethylphenyl)amino]-2-oxoethyl 3-(phenylcarbonyl)bicyclo[2.2.1]heptane-2-carboxylate;STK265439;AKOS003350104;AKOS022073908;AK-918/43446555;[2-(2,3-dimethylanilino)-2-oxoethyl] 3-benzoylbicyclo[2.2.1]heptane-2-carboxylate;Row148096	405.194008	3.7856000000000014	both	mcescaf	pluskal_nencka_mce_5001_K18_id
LSTAPYLRKGDICK-UHFFFAOYSA-N	LSTAPYLRKGDICK	Cc1cc(=O)c(OCC(=O)Nc2cc3c(cc2)nc(C(C)C)[nH]3)co1	Cc1cc(=O)c(OCC(=O)Nc2cc3c(cc2)nc(C(C)C)[nH]3)co1	STL491019	STL491019;AKOS032426117;AKOS037484624;AO-022/43514296;2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]-N-[2-(propan-2-yl)-1H-benzimidazol-5-yl]acetamide;N-(2-isopropyl-1H-benzimidazol-6-yl)-2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide;Row194818	341.137556	2.48445	both	mcescaf	pluskal_nencka_mce_5001_K18_id
RPLZDGWJFUDOPM-UHFFFAOYSA-N	RPLZDGWJFUDOPM	Cc1cc2c(cc1)c(Cl)c(C(=O)n1nc(C)cc1C)s2	Cc1cc2c(cc1)c(Cl)c(C(=O)n1nc(C)cc1C)s2	(3-chloro-6-methyl-1-benzothiophen-2-yl)(3,5-dimethyl-1H-pyrazol-1-yl)methanone	(3-chloro-6-methyl-1-benzothiophen-2-yl)(3,5-dimethyl-1H-pyrazol-1-yl)methanone;STK428511;(3-chloro-6-methyl-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone;AKOS003291228;AK-968/41017942;1-[(3-chloro-6-methyl-1-benzothien-2-yl)carbonyl]-3,5-dimethyl-1H-pyrazole;Row159844	304.043712	3.7177000000000016	missing	mcescaf	pluskal_nencka_mce_5001_K18_id
LQHZIQCRBXLDEE-UHFFFAOYSA-N	LQHZIQCRBXLDEE	Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1	Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1	3,6-bis[(1-methyl-1H-tetraazol-5-yl)sulfanyl]pyridazine	3,6-bis[(1-methyl-1H-tetraazol-5-yl)sulfanyl]pyridazine;Oprea1_367957;AI-204/31753007;3,6-bis[(1-methyltetrazol-5-yl)sulfanyl]pyridazine;Row139253	308.037482	-0.6060400000000008	both	mcescaf	pluskal_nencka_mce_5001_K18_id
JPQUIURKYIEEQK-UHFFFAOYSA-N	JPQUIURKYIEEQK	COc1ccc(N2C(C)=Nc3c4c2cc(C)nc4c(C)cc3)cc1	COc1ccc(N2C(C)=Nc3c4c2cc(C)nc4c(C)cc3)cc1	3-(4-methoxyphenyl)-2,5,7-trimethyl-3H-pyrido[4,3,2-de]quinazoline	3-(4-methoxyphenyl)-2,5,7-trimethyl-3H-pyrido[4,3,2-de]quinazoline;AF-936/31271058;SR-01000219926;SR-01000219926-1;4-(4-methoxyphenyl)-3,7,10-trimethyl-2,4,8-triazatricyclo[7.3.1.05,13]trideca-1(13),2,5,7,9,11-hexaene;Row114038	317.152812	2.919760000000001	positive	mcescaf	pluskal_nencka_mce_5001_K18_id
APGAOBLQAYDRAY-UHFFFAOYSA-N	APGAOBLQAYDRAY	CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCc1ccco1	CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCc1ccco1	MFCD03785825	MFCD03785825;AKOS001690351;ethyl 4-(furan-2-ylmethylamino)-8-(trifluoromethyl)quinoline-3-carboxylate;ethyl 4-[(2-furylmethyl)amino]-8-(trifluoromethyl)quinoline-3-carboxylate;EU-0048992;AP-906/41640592;F3098-3341;ethyl 4-[(2-furylmethyl)amino]-8-(trifluoromethyl)-3-quinolinecarboxylate;ethyl 4-((furan-2-ylmethyl)amino)-8-(trifluoromethyl)quinoline-3-carboxylate;ETHYL 4-{[(FURAN-2-YL)METHYL]AMINO}-8-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLATE;Row223152	364.103477	3.6622400000000015	positive	mcescaf	pluskal_nencka_mce_5001_K18_id
MXOBYRJTTRONIV-UHFFFAOYSA-N	MXOBYRJTTRONIV	Cc1cc2c(cc1)n(CC(O)CN1CCOCC1)c(C)c2C	Cc1cc2c(cc1)n(CC(O)CN1CCOCC1)c(C)c2C	1-(4-morpholinyl)-3-(2,3,5-trimethyl-1H-indol-1-yl)-2-propanol	1-(4-morpholinyl)-3-(2,3,5-trimethyl-1H-indol-1-yl)-2-propanol;CHEMBL1624822;1-morpholin-4-yl-3-(2,3,5-trimethylindol-1-yl)propan-2-ol;STK927612;AKOS000666802;AKOS016325454;CCG-118341;AP-124/42683566;1-(morpholin-4-yl)-3-(2,3,5-trimethyl-1H-indol-1-yl)propan-2-ol;Row210065	302.199428	1.66711	positive	mcescaf	pluskal_nencka_mce_5001_K18_id
IIRIZGRXNZNYNL-UHFFFAOYSA-N	IIRIZGRXNZNYNL	COCCN1CCC(N2CCCN(S(=O)(=O)c3cccs3)CC2)C1=O	COCCN1CCC(N2CCCN(S(=O)(=O)c3cccs3)CC2)C1=O	1-(2-METHOXYETHYL)-3-[4-(THIOPHENE-2-SULFONYL)-1,4-DIAZEPAN-1-YL]PYRROLIDIN-2-ONE	1-(2-METHOXYETHYL)-3-[4-(THIOPHENE-2-SULFONYL)-1,4-DIAZEPAN-1-YL]PYRROLIDIN-2-ONE;AKOS024453818	387.128648	0.5837900000000009	positive	mcescaf	pluskal_nencka_mce_5001_K18_id
DCFQPAADSIINJN-UHFFFAOYSA-N	DCFQPAADSIINJN	Cc1c(OCC2CCN(C(=O)C3CC(F)(F)C3)CC2)ccnc1	Cc1c(OCC2CCN(C(=O)C3CC(F)(F)C3)CC2)ccnc1	4-{[1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]methoxy}-3-methylpyridine	4-{[1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]methoxy}-3-methylpyridine;2640978-98-7;AKOS040049339;F6683-1743;Row94946	324.164934	2.5356000000000005	positive	mcescaf	pluskal_nencka_mce_5001_K19_id
VDTSXXKGYIERDR-UHFFFAOYSA-N	VDTSXXKGYIERDR	CCOC(=O)CNC(=O)N1CCN(Cc2nc3c(cc(Cl)cc3)o2)CC1	CCOC(=O)CNC(=O)N1CCN(Cc2nc3c(cc(Cl)cc3)o2)CC1	ETHYL 2-({4-[(6-CHLORO-1,3-BENZOXAZOL-2-YL)METHYL]PIPERAZINE-1-CARBONYL}AMINO)ACETATE	ETHYL 2-({4-[(6-CHLORO-1,3-BENZOXAZOL-2-YL)METHYL]PIPERAZINE-1-CARBONYL}AMINO)ACETATE;AKOS021790700	380.125133	1.38837	positive	mcescaf	pluskal_nencka_mce_5001_K19_id
DJSLLEKUXRRELM-UHFFFAOYSA-N	DJSLLEKUXRRELM	COc1nn(C)cc1C(=O)N(CCN1CCOCC1)c1nc2c(C)cc(Cl)cc2s1	COc1nn(C)cc1C(=O)N(CCN1CCOCC1)c1nc2c(C)cc(Cl)cc2s1	1170120-49-6	"1170120-49-6;N-(6-Chloro-4-methylbenzo[d]thiazol-2-yl)-3-methoxy-1-methyl-N-(2-morpholinoethyl)-1H-pyrazole-4-carboxamide;1351643-98-5;Row76708;N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide hydrochloride;N-(6-chloro-4-methylbenzo[d]thiazol-2-yl)-3-methoxy-1-methyl-N-(2-morpholinoethyl)-1H-pyrazole-4-carboxamide hydrochloride;AKOS026683274;VU0505181-1;F2896-0590;""N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(2-morpholin-4-ylethyl)pyrazole-4-carboxamide;hydrochloride"""	449.128838	1.59836	positive	mcescaf	pluskal_nencka_mce_5001_K19_id
NDMSQUJTCFTSNS-UHFFFAOYSA-N	NDMSQUJTCFTSNS	CC1CCc2c(C1)sc(NC(=O)CCC(=O)O)c2C(=O)Nc1ccc(Cl)cc1	CC1CCc2c(C1)sc(NC(=O)CCC(=O)O)c2C(=O)Nc1ccc(Cl)cc1	4-({3-[(4-chloroanilino)carbonyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl}amino)-4-oxobutanoic acid	4-({3-[(4-chloroanilino)carbonyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl}amino)-4-oxobutanoic acid;4-[[3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid;CBMicro_041912;4-({3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}amino)-4-oxobutanoic acid;Oprea1_308502;CHEMBL4283334;CCG-17032;STK070278;AKOS024276283;BIM-0041884.P001;AG-667/37281065;SR-01000439690;SR-01000439690-1;Row120624	420.091056	3.656550000000002	negative	mcescaf	pluskal_nencka_mce_5001_K19_id
LFCYMLWKEUVYAL-UHFFFAOYSA-N	LFCYMLWKEUVYAL	Cc1c(S(=O)(=O)Nc2cc(F)ccc2)cc(-c2c(C(=O)N3CCOCC3)cn[nH]2)o1	Cc1c(S(=O)(=O)Nc2cc(F)ccc2)cc(-c2c(C(=O)N3CCOCC3)cn[nH]2)o1	N-(3-FLUOROPHENYL)-2-METHYL-5-[4-(MORPHOLINE-4-CARBONYL)-1H-PYRAZOL-5-YL]FURAN-3-SULFONAMIDE	N-(3-FLUOROPHENYL)-2-METHYL-5-[4-(MORPHOLINE-4-CARBONYL)-1H-PYRAZOL-5-YL]FURAN-3-SULFONAMIDE;CHEMBL4949514;AKOS024447281	434.106019	1.4123599999999998	both	mcescaf	pluskal_nencka_mce_5001_K19_id
RARPRIJAYYBQBL-UHFFFAOYSA-N	RARPRIJAYYBQBL	COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2	COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2	2-methoxy-3-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)benzamide	2-methoxy-3-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)benzamide;2-methoxy-3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide;STK736664;AKOS003390191;AO-080/43441853;Row196589	312.111007	0.7913599999999996	both	mcescaf	pluskal_nencka_mce_5001_K19_id
SHFZLOHVSZBBNK-UHFFFAOYSA-N	SHFZLOHVSZBBNK	O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1	O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1	2-(1H-1,2,3-benzotriazol-1-ylacetyl)-N-benzylhydrazinecarbothioamide	2-(1H-1,2,3-benzotriazol-1-ylacetyl)-N-benzylhydrazinecarbothioamide;1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-benzylthiourea;AO-476/41839725;Row203856	340.11063	0.6436699999999999	both	mcescaf	pluskal_nencka_mce_5001_K19_id
KRHZUFXRBNMPAQ-UHFFFAOYSA-N	KRHZUFXRBNMPAQ	CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2	CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2	5-CHLORO-N-[(1-PROPYL-1H-1,3-BENZODIAZOL-5-YL)METHYL]-1H-INDOLE-2-CARBOXAMIDE	5-CHLORO-N-[(1-PROPYL-1H-1,3-BENZODIAZOL-5-YL)METHYL]-1H-INDOLE-2-CARBOXAMIDE;AKOS005055727	366.124739	3.544740000000002	both	mcescaf	pluskal_nencka_mce_5001_K19_id
KNOIVOHEVZKIGB-UHFFFAOYSA-N	KNOIVOHEVZKIGB	CC(=O)N1CC2CC(C)N(c3nn4c(C)nnc4cc3)C2C1	CC(=O)N1CC2CC(C)N(c3nn4c(C)nnc4cc3)C2C1	1-(2-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-octahydropyrrolo[2,3-c]pyrrol-5-yl)ethan-1-one	1-(2-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-octahydropyrrolo[2,3-c]pyrrol-5-yl)ethan-1-one;2549035-51-8;AKOS040729846;Row58341	300.169859	0.2286899999999996	positive	mcescaf	pluskal_nencka_mce_5001_K20_id
BHGHLSXBJJAVCN-UHFFFAOYSA-N	BHGHLSXBJJAVCN	Brc1cn(C2CC3CCC(C2)N3CCCOc2ccccc2)nc1	Brc1cn(C2CC3CCC(C2)N3CCCOc2ccccc2)nc1	AKOS040714701	AKOS040714701;Row64426	389.110274	3.820190000000003	positive	mcescaf	pluskal_nencka_mce_5001_K20_id
JDUYJXKEXUQBIF-UHFFFAOYSA-N	JDUYJXKEXUQBIF	Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1	Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1	N-[1-(5-Methyl-1,3,4-thiadiazol-2-yl)azetidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine	N-[1-(5-Methyl-1,3,4-thiadiazol-2-yl)azetidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine;2415464-81-0;AKOS040716153;Row58117	316.0718	1.0853799999999998	positive	mcescaf	pluskal_nencka_mce_5001_K20_id
BAAPVSMXDGHMLQ-UHFFFAOYSA-N	BAAPVSMXDGHMLQ	c1ccc2c(-c3nn4c(C5CCCCC5)nnc4s3)c[nH]c2c1	c1ccc2c(-c3nn4c(C5CCCCC5)nnc4s3)c[nH]c2c1	3-(3-cyclohexyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1H-indole	3-(3-cyclohexyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1H-indole;STK630053;AKOS004939153;NCGC00292817-01;AB01293256-01;AO-365/43473195;Row201763	323.120467	3.3044400000000014	both	mcescaf	pluskal_nencka_mce_5001_K20_id
GYAZHCJEEIIEQQ-UHFFFAOYSA-N	GYAZHCJEEIIEQQ	Cc1cc(C(=O)C2=CSc3nnc(-c4ccc(Cl)cc4)n3N=C2)c(O)cc1	Cc1cc(C(=O)C2=CSc3nnc(-c4ccc(Cl)cc4)n3N=C2)c(O)cc1	[3-(4-chlorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl](2-hydroxy-5-methylphenyl)methanone	[3-(4-chlorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl](2-hydroxy-5-methylphenyl)methanone;ZINC00988390;[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]-(2-hydroxy-5-methylphenyl)methanone;AK-198/36417042;Row142605	396.044774	3.2590600000000025	missing	mcescaf	pluskal_nencka_mce_5001_K20_id
OMLHSPICBMJGOM-UHFFFAOYSA-N	OMLHSPICBMJGOM	CCc1ccc(NC2CC(=O)N(c3c(C)cc(Cl)cc3)C2=O)cc1	CCc1ccc(NC2CC(=O)N(c3c(C)cc(Cl)cc3)C2=O)cc1	1-(4-chloro-2-methylphenyl)-3-(4-ethylanilino)-2,5-pyrrolidinedione	1-(4-chloro-2-methylphenyl)-3-(4-ethylanilino)-2,5-pyrrolidinedione;1-(4-chloro-2-methylphenyl)-3-(4-ethylanilino)pyrrolidine-2,5-dione;AG-670/42092659;Row122703	342.113506	3.0841800000000017	both	mcescaf	pluskal_nencka_mce_5001_K20_id
YCEXMIGMJPRJRV-UHFFFAOYSA-N	YCEXMIGMJPRJRV	Cc1c(S(=O)(=O)N2CCCC2)c(C)c(C(=O)NCc2ccccc2Cl)[nH]1	Cc1c(S(=O)(=O)N2CCCC2)c(C)c(C(=O)NCc2ccccc2Cl)[nH]1	N-[(2-CHLOROPHENYL)METHYL]-3,5-DIMETHYL-4-(PYRROLIDINE-1-SULFONYL)-1H-PYRROLE-2-CARBOXAMIDE	N-[(2-CHLOROPHENYL)METHYL]-3,5-DIMETHYL-4-(PYRROLIDINE-1-SULFONYL)-1H-PYRROLE-2-CARBOXAMIDE;HMS3488O06;AKOS021876622	395.10704	2.6725900000000005	both	mcescaf	pluskal_nencka_mce_5001_K20_id
BWZZDXVYEPRJPF-UHFFFAOYSA-N	BWZZDXVYEPRJPF	FC(F)(F)c1cc(-c2cc3ccccc3cc2)nc2ccnn12	FC(F)(F)c1cc(-c2cc3ccccc3cc2)nc2ccnn12	5-(2-naphthyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine	5-(2-naphthyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;BWZZDXVYEPRJPF-UHFFFAOYSA-N;5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;STK302305;AKOS003751917;5-(naphthalen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;Row162373	313.082682	3.490940000000003	positive	mcescaf	pluskal_nencka_mce_5001_K20_id
ASRYLQXOZGVHOZ-UHFFFAOYSA-N	ASRYLQXOZGVHOZ	FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1	FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1	1-(2-Difluoromethoxy-phenyl)-3-phenethyl-thiourea	1-(2-Difluoromethoxy-phenyl)-3-phenethyl-thiourea;N-[2-(difluoromethoxy)phenyl]-N'-(2-phenylethyl)thiourea;1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea;MLS001179475;CHEMBL1901223;ASRYLQXOZGVHOZ-UHFFFAOYSA-N;HMS2804D21;STK967825;AKOS003790939;SMR000476921;AK-968/41923534;Row162341	322.095141	2.9193700000000016	both	mcescaf	pluskal_nencka_mce_5001_K21_id
CRSOEMNMWKABAN-UHFFFAOYSA-N	CRSOEMNMWKABAN	CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2	CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2	N,N'-bis[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2,2,3,3-tetrafluorobutanediamide	N,N'-bis[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2,2,3,3-tetrafluorobutanediamide;AK-968/40605228;CHEMBL4958358;STK421144;AKOS003299794;AKOS022162976;N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,2,3,3-tetrafluorobutanediamide;N,N'-BIS[1-(BICYCLO[2.2.1]HEPT-2-YL)ETHYL]-2,2,3,3-TETRAFLUOROSUCCINAMIDE;N~1~,N~4~-bis(1-bicyclo[2.2.1]hept-2-ylethyl)-2,2,3,3-tetrafluorosuccinamide;Row157924	432.239991	4.138800000000003	both	mcescaf	pluskal_nencka_mce_5001_K21_id
WNBKCFFXYWVLHF-PJQLUOCWSA-N	WNBKCFFXYWVLHF	Cc1c(C)c(C(N)=O)c(N=Cc2ccc(Br)s2)s1	Cc1c(C)c(C(N)=O)c(/N=C/c2ccc(Br)s2)s1	2-{[(5-bromo-2-thienyl)methylene]amino}-4,5-dimethyl-3-thiophenecarboxamide	2-{[(5-bromo-2-thienyl)methylene]amino}-4,5-dimethyl-3-thiophenecarboxamide;HMS1538J03;STK017660;AKOS000486555;AN-329/40343408;2-[(E)-(5-bromothiophen-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide;2-{[(E)-(5-bromothiophen-2-yl)methylidene]amino}-4,5-dimethylthiophene-3-carboxamide;Row168418	341.949617	3.4389900000000013	positive	mcescaf	pluskal_nencka_mce_5001_K21_id
SFTJJVSIUNYTSP-UHFFFAOYSA-N	SFTJJVSIUNYTSP	CC(=O)COC(=O)c1ccc(N2C(=O)c3c(C2=O)c(Oc2ccc(Cl)cc2)ccc3)cc1	CC(=O)COC(=O)c1ccc(N2C(=O)c3c(C2=O)c(Oc2ccc(Cl)cc2)ccc3)cc1	2-oxopropyl 4-[4-(4-chlorophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]benzoate	2-oxopropyl 4-[4-(4-chlorophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]benzoate;2-oxopropyl 4-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate;STK388608;AKOS003647365;Row145827	449.066615	3.209140000000001	missing	mcescaf	pluskal_nencka_mce_5001_K21_id
XUJZOPWPXQIPOU-UHFFFAOYSA-N	XUJZOPWPXQIPOU	COc1ccc(OC2C(=O)N(c3c(C)ccc(C)c3)C2c2cc(OC)c(OC)cc2)cc1	COc1ccc(OC2C(=O)N(c3c(C)ccc(C)c3)C2c2cc(OC)c(OC)cc2)cc1	MLS000578909	MLS000578909;4-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenoxy)azetidin-2-one;4-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenoxy)-2-azetidinone;SMR000198729;MLS003906245;CHEMBL1369524;BDBM90097;cid_2942704;HMS2574C23;STK403906;AKOS001754772;AKOS022166784;AE-848/42025029;Row109634	433.188923	2.4703600000000003	missing	mcescaf	pluskal_nencka_mce_5001_K21_id
CVBQVPYURNJFCB-UHFFFAOYSA-N	CVBQVPYURNJFCB	CS(=O)(=O)c1nnnn1-c1ccc(I)cc1	CS(=O)(=O)c1nnnn1-c1ccc(I)cc1	1-(4-iodophenyl)-5-(methylsulfonyl)-1H-tetrazole	1-(4-iodophenyl)-5-(methylsulfonyl)-1H-tetrazole;1-(4-iodophenyl)-5-methylsulfonyltetrazole;STK743648;AKOS002343684;CCG-350460;SY352804;AM-879/42612812;1-(4-iodophenyl)-1H-tetraazol-5-yl methyl sulfone;1-(4-IODOPHENYL)-1H-1,2,3,4-TETRAAZOL-5-YL METHYL SULFONE;695208-59-4;Row165391	349.933444	0.3723799999999998	missing	mcescaf	pluskal_nencka_mce_5001_K21_id
FGDWGOVNMCIHGG-UHFFFAOYSA-N	FGDWGOVNMCIHGG	Nc1cc(Cl)c(S(=O)(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1	Nc1cc(Cl)c(S(=O)(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1	4-amino-6-chloro-N1,N3-diphenylbenzene-1,3-disulfonamide	4-amino-6-chloro-N1,N3-diphenylbenzene-1,3-disulfonamide;95314-98-0;4-amino-6-chloro-1-N,3-N-diphenylbenzene-1,3-disulfonamide;CBMicro_028223;CHEMBL5007925;AKOS000592295;BIM-0028331.P001;AG-690/12088091;F0433-0493;4-amino-6-chloro-N~1~,N~3~-diphenyl-1,3-benzenedisulfonamide;Row125934	437.027076	2.1659500000000005	negative	mcescaf	pluskal_nencka_mce_5001_K21_id
RJNONOQGKSPIJE-UHFFFAOYSA-N	RJNONOQGKSPIJE	O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1	O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1	N-(1-naphthyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide	N-(1-naphthyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide;31537-90-3;N-naphthalen-1-yl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide;CHEMBL5175598;STL226966;AKOS000548898;EU-0013578;AL-281/41042800;SR-01000504788;SR-01000504788-1;N-(naphthalen-1-yl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide;Row163540	323.152144	3.2352700000000025	negative	mcescaf	pluskal_nencka_mce_5001_K21_id
WSEURPDRSXMVNN-UHFFFAOYSA-N	WSEURPDRSXMVNN	COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N	COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N	methyl 3-cyano-2-[(2-thienylmethyl)sulfanyl]-6-(trifluoromethyl)isonicotinate	methyl 3-cyano-2-[(2-thienylmethyl)sulfanyl]-6-(trifluoromethyl)isonicotinate;STK956632;AKOS003793416;methyl 3-cyano-2-(thiophen-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-4-carboxylate;AK-968/15363006;methyl 3-cyano-2-[(thiophen-2-ylmethyl)sulfanyl]-6-(trifluoromethyl)pyridine-4-carboxylate;Row155257	358.005754	3.785630000000002	positive	mcescaf	pluskal_nencka_mce_5001_K22_id
GKPNPQODFXMCGO-UHFFFAOYSA-N	GKPNPQODFXMCGO	COc1cc2c(CC(O)C(c3cc(OC)c(OC)cc3)O2)c(OC)c1	COc1cc2c(CC(O)C(c3cc(OC)c(OC)cc3)O2)c(OC)c1	CHEMBL233062	CHEMBL233062;SCHEMBL1430853;DTXSID50875149;EPICATECHIN, TETRAMETHYL ETHER;NCGC00095518-01;CIANIDANOL,5,7,3',4'-TETRAMETHYL;Row195109	346.141638	0.3366299999999995	positive	mcescaf	pluskal_nencka_mce_5001_K22_id
RUZWPWIFEXPGGF-UHFFFAOYSA-N	RUZWPWIFEXPGGF	Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1	Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1	2-(4-Bromophenylamino)-5-(4-pyridyl)-1,3,4-thiadiazole	2-(4-Bromophenylamino)-5-(4-pyridyl)-1,3,4-thiadiazole;CHEMBL374619;N-(4-bromophenyl)-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine;AA-504/08907018;N-(4-bromophenyl)-5-(4-pyridinyl)-1,3,4-thiadiazol-2-amine;N-(4-bromophenyl)-5-(4-pyridyl)-1,3,4-thiadiazol-2-amine;Row104435	331.973129	2.9649600000000005	both	mcescaf	pluskal_nencka_mce_5001_K22_id
XRIARWQZLGCQDM-MWLCHTKSSA-N	XRIARWQZLGCQDM	CC1CCNCC1N(C)c1c2cc[nH]c2ncn1	C[C@@H]1CCNC[C@H]1N(C)c1c2cc[nH]c2ncn1	CS-0166073	CS-0166073;N-Methyl-N-((3S,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2378663-15-9;N-Methyl-N-((3S,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (Tofacitinib Impurity;N-methyl-N-((3R,4S)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine compound with N-methyl-N-((3S,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine(1:1);CS-M2350;N-Methyl-N-((3R,4S)-4-Methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyriMidin-4-aMine coMpound with N-Methyl-N-((3S,4R)-4-Methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyriMidin-4-aMine	245.164046	0.5830699999999995	positive	mcescaf	pluskal_nencka_mce_5001_K22_id
ZKCBGVCZJLZTNQ-UHFFFAOYSA-N	ZKCBGVCZJLZTNQ	O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F	O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F	1-{5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furoyl}-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol	1-{5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furoyl}-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol;SMR000160115;MLS000324635;CHEMBL1471226;HMS2460G13;STK302483;AKOS003987375;[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methanone;AB00530003-05;AK-968/41923383;[3,5-BIS(DIFLUOROMETHYL)-5-HYDROXY-4,5-DIHYDRO-1H-PYRAZOL-1-YL]{5-[(4-BROMO-1H-PYRAZOL-1-YL)METHYL]-2-FURYL}METHANONE;[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]{5-[(4-bromo-1H-pyrazol-1-yl)methyl]furan-2-yl}methanone;Row162306	437.995065	2.598180000000001	both	mcescaf	pluskal_nencka_mce_5001_K22_id
UARTVMQNEPFXLB-UHFFFAOYSA-N	UARTVMQNEPFXLB	Cc1c(C)c(=O)nc(NC(=NC(=O)c2ccccc2)Nc2ccccc2)[nH]1	Cc1c(C)c(=O)nc(NC(=NC(=O)c2ccccc2)Nc2ccccc2)[nH]1	Row141981	Row141981	361.153875	3.0816800000000004	missing	mcescaf	pluskal_nencka_mce_5001_K22_id
NNRIYWGPRVADGP-UHFFFAOYSA-N	NNRIYWGPRVADGP	CCn1ncc(CN(C)S(=O)(=O)c2c(Cl)ccc(Cl)c2)c1C	CCn1ncc(CN(C)S(=O)(=O)c2c(Cl)ccc(Cl)c2)c1C	2,5-dichloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methylbenzenesulfonamide	2,5-dichloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methylbenzenesulfonamide;Oprea1_190087;STK316145;AKOS003760550;2,5-dichloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide;AK-968/15607072;2,5-DICHLORO-N-[(1-ETHYL-5-METHYL-1H-PYRAZOL-4-YL)METHYL]-N-METHYL-1-BENZENESULFONAMIDE;Row156137	361.041853	3.1214900000000023	positive	mcescaf	pluskal_nencka_mce_5001_K22_id
LLWDLGHJQJBYPB-UHFFFAOYSA-N	LLWDLGHJQJBYPB	CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1	CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1	N'-isonicotinoyl-2,4,6-triisopropylbenzenesulfonohydrazide	N'-isonicotinoyl-2,4,6-triisopropylbenzenesulfonohydrazide;SMR000171808;MLS000554555;CHEMBL1323018;HMS2518L08;N'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyridine-4-carbohydrazide;AKOS000520183;AG-690/12618158;Row126611	403.192963	3.7482500000000014	both	mcescaf	pluskal_nencka_mce_5001_K22_id
OLOODKZKZNQJBQ-UHFFFAOYSA-N	OLOODKZKZNQJBQ	CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2	CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2	ethyl 1-[(2-phenylacetyl)amino]spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate	ethyl 1-[(2-phenylacetyl)amino]spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate;221239-10-7;ChemDiv1_021811;Oprea1_376564;Oprea1_527192;HMS648P09;STK830709;AKOS000505246;EU-0071618;AG-690/12135089;SR-01000434070;SR-01000434070-1;ethyl 1-[(phenylacetyl)amino]-3,4-dihydrospiro[naphthalene-3,1'-cyclopentane]-2-carboxylate;ethyl 4'-[(phenylacetyl)amino]-1'H-spiro[cyclopentane-1,2'-naphthalene]-3'-carboxylate;Row126023	389.199094	4.272070000000004	positive	mcescaf	pluskal_nencka_mce_5001_L3_id
QPMRZAFWASKQTL-UHFFFAOYSA-N	QPMRZAFWASKQTL	Nc1cc2c(cc1)nc(SCc1ccc(C(=O)Nc3nccs3)cc1)s2	Nc1cc2c(cc1)nc(SCc1ccc(C(=O)Nc3nccs3)cc1)s2	4-{[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]methyl}-N-(1,3-thiazol-2-yl)benzamide	4-{[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]methyl}-N-(1,3-thiazol-2-yl)benzamide;STK205759;AKOS005415863;4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]-N-(1,3-thiazol-2-yl)benzamide;SR-01000280269;SR-01000280269-1;Row229463	398.032974	3.4725300000000017	both	mcescaf	pluskal_nencka_mce_5001_L3_id
XKPLBXRRRFILPA-UHFFFAOYSA-N	XKPLBXRRRFILPA	Cc1nn(C)c(C)c1CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)c2ccccc2[nH]1	Cc1nn(C)c(C)c1CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)c2ccccc2[nH]1	1173784-93-4	1173784-93-4;3-(4-chlorobenzamido)-N-((1,3,5-trimethyl-1H-pyrazol-4-yl)methyl)-1H-indole-2-carboxamide;3-(4-chlorobenzamido)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide;3-[(4-chlorobenzoyl)amino]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-indole-2-carboxamide;AKOS002145630;F3398-5891;Row100717	435.146203	3.2713600000000014	both	mcescaf	pluskal_nencka_mce_5001_L3_id
IHGQPXWGPUIVHG-UHFFFAOYSA-N	IHGQPXWGPUIVHG	Cc1nc(SCC(=O)N2c3ccccc3CCc3ccccc32)ncc1	Cc1nc(SCC(=O)N2c3ccccc3CCc3ccccc32)ncc1	Cambridge id 6125900	Cambridge id 6125900;CBMicro_046230;Oprea1_160397;Oprea1_781788;STK046190;AKOS000622297;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone;BIM-0046366.P001;AJ-292/14407006;SR-01000450371;SR-01000450371-1;1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-methylpyrimidin-2-yl)sulfanyl]ethanone;5-{[(4-methyl-2-pyrimidinyl)sulfanyl]acetyl}-10,11-dihydro-5H-dibenzo[b,f]azepine;1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]-1-ethanone;Row140379	361.124883	3.307260000000002	positive	mcescaf	pluskal_nencka_mce_5001_L3_id
NUKBJVQGYMIXNW-UHFFFAOYSA-N	NUKBJVQGYMIXNW	N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1	N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1	3-{4-[4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyrazine-2-carbonitrile	3-{4-[4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyrazine-2-carbonitrile;2549051-94-5;AKOS040708727;F6619-3944;Row93287	336.181093	-0.1314599999999997	positive	mcescaf	pluskal_nencka_mce_5001_L3_id
TWHQXMOTBLUULI-UHFFFAOYSA-N	TWHQXMOTBLUULI	CC(Sc1nnnn1C)C(=O)n1c2ccccc2c2ccccc21	CC(Sc1nnnn1C)C(=O)n1c2ccccc2c2ccccc21	1-(9H-carbazol-9-yl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-one	1-(9H-carbazol-9-yl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-one;903469-49-8;1-carbazol-9-yl-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one;STK263418;AKOS000634685;AKOS016235317;AO-022/43452426;BRD-A06407906-001-01-1;9-{2-[(1-methyl-1H-tetrazol-5-yl)thio]propanoyl}-9H-carbazole;2-(9H-carbazol-9-yl)-1-methyl-2-oxoethyl 1-methyl-1H-tetraazol-5-yl sulfide;1-(9H-CARBAZOL-9-YL)-2-[(1-METHYL-1H-1,2,3,4-TETRAZOL-5-YL)SULFANYL]PROPAN-1-ONE;Row192435	337.099731	2.17415	missing	mcescaf	pluskal_nencka_mce_5001_L3_id
UXQHOBXISKGTGN-UHFFFAOYSA-N	UXQHOBXISKGTGN	COc1ccc(NC(=O)c2cnc(N3CCN(C(C)C)CC3)nc2N)cc1	COc1ccc(NC(=O)c2cnc(N3CCN(C(C)C)CC3)nc2N)cc1	4-amino-N-(4-methoxyphenyl)-2-[4-(propan-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide	4-amino-N-(4-methoxyphenyl)-2-[4-(propan-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;STL132388;AKOS005743915	370.211724	0.1911500000000016	positive	mcescaf	pluskal_nencka_mce_5001_L3_id
ZJDRRKOBOKEDDO-UHFFFAOYSA-N	ZJDRRKOBOKEDDO	CSc1c(C#N)c(=O)[nH]c(-c2c(Cl)cc(Cl)cc2)n1	CSc1c(C#N)c(=O)[nH]c(-c2c(Cl)cc(Cl)cc2)n1	2-(2,4-dichlorophenyl)-4-hydroxy-6-(methylsulfanyl)-5-pyrimidinecarbonitrile	2-(2,4-dichlorophenyl)-4-hydroxy-6-(methylsulfanyl)-5-pyrimidinecarbonitrile;MLS000705621;CHEMBL1310244;HMS2570J09;2-(2,4-dichlorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile;SMR000231847;AP-782/41885447;Row220811	310.968688	3.6944300000000014	both	mcescaf	pluskal_nencka_mce_5001_L3_id
LTGLKKUXFDBCBX-UHFFFAOYSA-N	LTGLKKUXFDBCBX	CC(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CCCCCC1	CC(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CCCCCC1	N-[3-(AZEPAN-1-YL)BUTYL]-5-[4-(MORPHOLINE-4-SULFONYL)PHENYL]-1,3,4-OXADIAZOLE-2-CARBOXAMIDE	N-[3-(AZEPAN-1-YL)BUTYL]-5-[4-(MORPHOLINE-4-SULFONYL)PHENYL]-1,3,4-OXADIAZOLE-2-CARBOXAMIDE;AKOS002147391;AKOS021757652	491.22024	1.5991600000000012	both	mcescaf	pluskal_nencka_mce_5001_L4_id
ZOLFXKZWOLRTIW-UHFFFAOYSA-N	ZOLFXKZWOLRTIW	CC(O)(CNC(=O)c1cc(Br)cs1)c1ccco1	CC(O)(CNC(=O)c1cc(Br)cs1)c1ccco1	1795443-04-7	1795443-04-7;4-bromo-N-[2-(furan-2-yl)-2-hydroxypropyl]thiophene-2-carboxamide;4-bromo-N-(2-(furan-2-yl)-2-hydroxypropyl)thiophene-2-carboxamide;AKOS024560192;F6436-3372;Row77345	328.972126	2.631680000000001	both	mcescaf	pluskal_nencka_mce_5001_L4_id
CKFWMFKLGHYIDU-UHFFFAOYSA-N	CKFWMFKLGHYIDU	CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	ETHYL 2-[(3-{[4-(2-CHLOROPHENYL)PIPERAZIN-1-YL]SULFONYL}-1-PROPYL-1H-PYRAZOL-4-YL)FORMAMIDO]ACETATE	ETHYL 2-[(3-{[4-(2-CHLOROPHENYL)PIPERAZIN-1-YL]SULFONYL}-1-PROPYL-1H-PYRAZOL-4-YL)FORMAMIDO]ACETATE;AKOS021790737	497.149968	1.2069700000000008	positive	mcescaf	pluskal_nencka_mce_5001_L4_id
QMXOGWHCNXZJHR-UHFFFAOYSA-N	QMXOGWHCNXZJHR	CCOc1cc2c(cc1)nc(NC(=O)c1ccccc1C)s2	CCOc1cc2c(cc1)nc(NC(=O)c1ccccc1C)s2	N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide	N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide;313275-26-2;N-(6-ethoxybenzo[d]thiazol-2-yl)-2-methylbenzamide;Oprea1_297222;Oprea1_642460;N-(6-ethoxy-1,3-benzothiazol-2(3H)-ylidene)-2-methylbenzamide;AKOS000595230;AB00666768-01;AE-848/36256036;SR-01000426625;SR-01000426625-1;Z30206115;F0015-0358;Row109262	312.093249	2.8748600000000017	positive	mcescaf	pluskal_nencka_mce_5001_L4_id
QQIMXFRNRRMNHZ-UHFFFAOYSA-N	QQIMXFRNRRMNHZ	CC1CCN(C(=O)CSc2c3c4c(CC(C)CC4)sc3ncn2)CC1	CC1CCN(C(=O)CSc2c3c4c(CC(C)CC4)sc3ncn2)CC1	457640-39-0	457640-39-0;2-((7-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone;2-({11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5-tetraen-3-yl}sulfanyl)-1-(4-methylpiperidin-1-yl)ethan-1-one;AKOS000667607;AKOS016312997;F1174-3180;Row83536	375.143904	3.520850000000002	positive	mcescaf	pluskal_nencka_mce_5001_L4_id
MMAHKMIMVBQOTG-UHFFFAOYSA-N	MMAHKMIMVBQOTG	CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1	CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1	2-{[(4-bromophenyl)sulfonyl]amino}-N-[2-(phenylsulfanyl)phenyl]propanamide	2-{[(4-bromophenyl)sulfonyl]amino}-N-[2-(phenylsulfanyl)phenyl]propanamide;2-[(4-bromophenyl)sulfonylamino]-N-(2-phenylsulfanylphenyl)propanamide;AH-487/42821684;Row138160	490.002047	4.201160000000002	both	mcescaf	pluskal_nencka_mce_5001_L4_id
JEVGLGIPRYACTJ-UHFFFAOYSA-N	JEVGLGIPRYACTJ	O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1	O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1	HMS1594O22	HMS1594O22;2-chloro-N-(2-phenylsulfanylethyl)-5-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[2-(phenylsulfanyl)ethyl]-5-(4H-1,2,4-triazol-4-yl)benzamide;Row179339	358.06551	3.0900700000000008	both	mcescaf	pluskal_nencka_mce_5001_L4_id
WSSMPNRMSPVDCQ-UHFFFAOYSA-N	WSSMPNRMSPVDCQ	CC1=C2C(=NC(=O)C(C#N)C2c2cc(Oc3ccccc3)ccc2)NN1	CC1=C2C(=NC(=O)C(C#N)C2c2cc(Oc3ccccc3)ccc2)NN1	Row239235	Row239235	344.127326	2.04325	both	mcescaf	pluskal_nencka_mce_5001_L4_id
HSJHPWVNBPKEQJ-UHFFFAOYSA-N	HSJHPWVNBPKEQJ	Cn1c(C(O)C2(c3cnccc3)SCCCS2)cc2ccccc21	Cn1c(C(O)C2(c3cnccc3)SCCCS2)cc2ccccc21	NSC694987	NSC694987;(1-methylindol-2-yl)-[2-(3-pyridyl)-1,3-dithian-2-yl]methanol;(1-Methyl-1H-indol-2-yl)(2-(3-pyridinyl)-1,3-dithian-2-yl)methanol;(1-methyl-1H-indol-2-yl)[2-(3-pyridinyl)-1,3-dithian-2-yl]methanol;CHEMBL1990578;(1-methylindol-2-yl)-(2-pyridin-3-yl-1,3-dithian-2-yl)methanol;NSC-694987;NCI60_034009;AQ-776/42801716;Row232196	356.101705	3.791960000000002	positive	mcescaf	pluskal_nencka_mce_5001_L5_id
QNQLXGUUNOTGRW-UHFFFAOYSA-N	QNQLXGUUNOTGRW	Cc1cc(COc2ccc(C(=S)N3CCN(C)CC3)cc2)ccc1	Cc1cc(COc2ccc(C(=S)N3CCN(C)CC3)cc2)ccc1	STL430285	STL430285;[4-[(3-methylphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanethione;AKOS000470722;3-methylbenzyl 4-[(4-methyl-1-piperazinyl)carbothioyl]phenyl ether;{4-[(3-methylbenzyl)oxy]phenyl}(4-methylpiperazin-1-yl)methanethione;Row197319	340.160934	2.8703800000000017	positive	mcescaf	pluskal_nencka_mce_5001_L5_id
QOXNQECVRBJPQE-UHFFFAOYSA-N	QOXNQECVRBJPQE	Cc1cc(N(C)C(=O)COC(=O)c2cc(Br)cnc2)ccc1	Cc1cc(N(C)C(=O)COC(=O)c2cc(Br)cnc2)ccc1	[methyl(3-methylphenyl)carbamoyl]methyl 5-bromopyridine-3-carboxylate	[methyl(3-methylphenyl)carbamoyl]methyl 5-bromopyridine-3-carboxylate;1291832-92-2;STL091906;AKOS005718471;2-(methyl(m-tolyl)amino)-2-oxoethyl 5-bromonicotinate;F6609-1839;2-[methyl(3-methylphenyl)amino]-2-oxoethyl 5-bromopyridine-3-carboxylate;Row81387	362.026604	2.4822900000000008	positive	mcescaf	pluskal_nencka_mce_5001_L5_id
CNNBJRQWIRDJNO-UHFFFAOYSA-N	CNNBJRQWIRDJNO	Cc1cc(C(=O)c2cc3c(nc2)-c2c(ccc(C)c2)OC3)c(O)cc1	Cc1cc(C(=O)c2cc3c(nc2)-c2c(ccc(C)c2)OC3)c(O)cc1	(2-hydroxy-5-methylphenyl)(9-methyl-5H-chromeno[4,3-b]pyridin-3-yl)methanone	(2-hydroxy-5-methylphenyl)(9-methyl-5H-chromeno[4,3-b]pyridin-3-yl)methanone;651727-48-9;(2-hydroxy-5-methylphenyl)-(9-methyl-5H-chromeno[4,3-b]pyridin-3-yl)methanone;SMR000113490;MLS000547904;CHEMBL1333906;HMS2300K17;(2-Hydroxy-5-methylphenyl)(9-methyl-5H-[1]benzopyrano[4,3-b]pyridin-3-yl)methanone;AK-820/12462015;Row144121	331.120843	2.6160500000000004	positive	mcescaf	pluskal_nencka_mce_5001_L5_id
KTFJSKIITFTJGW-UHFFFAOYSA-N	KTFJSKIITFTJGW	CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1	CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1	ethyl 2-amino-4-(2,4-difluorophenyl)-7-hydroxy-4H-chromene-3-carboxylate	ethyl 2-amino-4-(2,4-difluorophenyl)-7-hydroxy-4H-chromene-3-carboxylate;2-Amino-4-(2,4-difluoro-phenyl)-7-hydroxy-4H-chromene-3-carboxylic acid ethyl ester;MLS001205301;HMS2836N21;AKOS000670303;AKOS022010405;CCG-123005;NCGC00285581-01;SMR000524100;AB00360465-05;AM-807/12739043;Row163756	347.096914	1.89386	both	mcescaf	pluskal_nencka_mce_5001_L5_id
WDLFLFHJALLNTM-UHFFFAOYSA-N	WDLFLFHJALLNTM	Nc1c(C(=O)Nc2cc(F)c(F)cc2)sc2c1ccc(-c1ccncc1)n2	Nc1c(C(=O)Nc2cc(F)c(F)cc2)sc2c1ccc(-c1ccncc1)n2	3-amino-N-(3,4-difluorophenyl)-6-(4-pyridinyl)thieno[2,3-b]pyridine-2-carboxamide	3-amino-N-(3,4-difluorophenyl)-6-(4-pyridinyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-N-(3,4-difluorophenyl)-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide;496019-26-2;CHEMBL1394115;SCHEMBL11887847;HMS1801O16;CCG-58608;STL335461;AKOS000665958;NCGC00100448-01;AM-807/13614710;3-amino-N-(3,4-difluorophenyl)-6-(pyridin-4-yl)thieno[2,3-b]pyridine-2-carboxamide;Row163837	382.069988	2.84663	both	mcescaf	pluskal_nencka_mce_5001_L5_id
FLZNKNKILURUFI-LDADJPATSA-N	FLZNKNKILURUFI	CCCc1cc(C(=O)NN=C(C)c2ccc(NS(C)(=O)=O)cc2)cs1	CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1	N-(4-{N-[(5-propyl-3-thienyl)carbonyl]ethanehydrazonoyl}phenyl)methanesulfonamide	N-(4-{N-[(5-propyl-3-thienyl)carbonyl]ethanehydrazonoyl}phenyl)methanesulfonamide;STK431741;AKOS003300086;N-[(E)-1-[4-(methanesulfonamido)phenyl]ethylideneamino]-5-propylthiophene-3-carboxamide;AK-968/41922052;N-{4-[(1E)-1-{2-[(5-propylthiophen-3-yl)carbonyl]hydrazinylidene}ethyl]phenyl}methanesulfonamide;Row162031	379.102434	2.6813600000000006	both	mcescaf	pluskal_nencka_mce_5001_L5_id
NPEPQPOHKRIFOF-UHFFFAOYSA-N	NPEPQPOHKRIFOF	CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1	CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1	2034208-14-3	2034208-14-3;N-(1-(3-((6-methylpyridazin-3-yl)oxy)piperidin-1-yl)-4-(methylthio)-1-oxobutan-2-yl)acetamide;N-(1-{3-[(6-methylpyridazin-3-yl)oxy]piperidin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl)acetamide;N-[1-[3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide;AKOS025320426;F6490-0871;Row63577	366.172562	0.8955000000000006	positive	mcescaf	pluskal_nencka_mce_5001_L5_id
ORQFGHOGKYZHFZ-UHFFFAOYSA-N	ORQFGHOGKYZHFZ	O=C1C2C3CCC(O3)C2C(=O)N1c1cn(Cc2cc(Cl)c(Cl)cc2)nc1	O=C1C2C3CCC(O3)C2C(=O)N1c1cn(Cc2cc(Cl)c(Cl)cc2)nc1	2-[1-(3,4-dichlorobenzyl)-1H-pyrazol-4-yl]hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione	2-[1-(3,4-dichlorobenzyl)-1H-pyrazol-4-yl]hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione;4-[1-(3,4-dichlorobenzyl)-1H-pyrazol-4-yl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione;STK301442;AKOS003767387;AK-968/41017687;2-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;Row159757	391.049047	2.4696800000000003	positive	mcescaf	pluskal_nencka_mce_5001_L6_id
CUCBOGIMNBMRTH-UHFFFAOYSA-N	CUCBOGIMNBMRTH	CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1	CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1	2-{[5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl}acetamide	2-{[5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl}acetamide;2-[5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methylpyridin-2-yl]sulfanylacetamide;AE-641/15125082;Row106957	359.049525	2.7099400000000005	both	mcescaf	pluskal_nencka_mce_5001_L6_id
KKEBDQQJMCFMEV-UHFFFAOYSA-N	KKEBDQQJMCFMEV	O=C(c1ccc(I)cc1)c1c[nH]cc1-c1ccccc1	O=C(c1ccc(I)cc1)c1c[nH]cc1-c1ccccc1	(4-iodophenyl)(4-phenyl-1H-pyrrol-3-yl)methanone	(4-iodophenyl)(4-phenyl-1H-pyrrol-3-yl)methanone;(4-iodophenyl)-(4-phenyl-1H-pyrrol-3-yl)methanone;AKOS024385127;AG-401/42504314;Row119998	372.996362	4.027860000000002	both	mcescaf	pluskal_nencka_mce_5001_L6_id
AXBKSXNMJJDWCB-UHFFFAOYSA-N	AXBKSXNMJJDWCB	Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(C(=O)O)cc1	Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(C(=O)O)cc1	4-[5-amino-4-(4-chlorophenyl)-1H-pyrazol-1-yl]benzoic acid	4-[5-amino-4-(4-chlorophenyl)-1H-pyrazol-1-yl]benzoic acid;4-[5-amino-4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid;STK183338;AKOS003347375;Row122773	313.061804	2.467750000000001	both	mcescaf	pluskal_nencka_mce_5001_L6_id
IGCUKXKGPLNRAV-UHFFFAOYSA-N	IGCUKXKGPLNRAV	CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1	CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1	N-(5-{4-[4-(2,5-DIMETHYLPHENYL)PIPERAZINE-1-CARBONYL]PIPERIDIN-1-YL}-1,2,4-THIADIAZOL-3-YL)ACETAMIDE	N-(5-{4-[4-(2,5-DIMETHYLPHENYL)PIPERAZINE-1-CARBONYL]PIPERIDIN-1-YL}-1,2,4-THIADIAZOL-3-YL)ACETAMIDE;AKOS021733157	442.215095	1.4272899999999995	both	mcescaf	pluskal_nencka_mce_5001_L6_id
CDWTYOBCBLUXJB-UHFFFAOYSA-N	CDWTYOBCBLUXJB	COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1	COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1	N-[(3,5-DIMETHOXYPHENYL)METHYL]-4-METHYL-1-(3,4,5-TRIMETHOXYBENZOYL)PIPERIDINE-4-CARBOXAMIDE	N-[(3,5-DIMETHOXYPHENYL)METHYL]-4-METHYL-1-(3,4,5-TRIMETHOXYBENZOYL)PIPERIDINE-4-CARBOXAMIDE;AKOS021761490;BRD-K24765019-001-01-2	486.236601	0.866830000000002	both	mcescaf	pluskal_nencka_mce_5001_L6_id
DWORARQWIXXBCR-UHFFFAOYSA-N	DWORARQWIXXBCR	Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1	Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1	2,4'-dioxo-3'-(4-methylphenyl)-spiro[indoline-3,2'-[1,3]-thiazinane]	2,4'-dioxo-3'-(4-methylphenyl)-spiro[indoline-3,2'-[1,3]-thiazinane];SMR000164145;Oprea1_505237;MLS000325117;CHEMBL1609537;HMS2400K23;3-(4-methylphenyl)spiro[1,3-thiazinane-2,3'-1H-indole]-2',4-dione;AKOS024281829;AK-906/15343003;Row144207	324.093249	2.3993800000000007	both	mcescaf	pluskal_nencka_mce_5001_L6_id
AGFZQVNCSIRXFF-UHFFFAOYSA-N	AGFZQVNCSIRXFF	COc1cc(-c2noc(-c3ccccc3NC(=O)c3cnccc3)n2)cc(OC)c1OC	COc1cc(-c2noc(-c3ccccc3NC(=O)c3cnccc3)n2)cc(OC)c1OC	N-{2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl}pyridine-3-carboxamide	N-{2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl}pyridine-3-carboxamide;STK523201;AKOS005456045;CCG-326994;AO-365/43474414;N-{2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl}nicotinamide;Row202154	432.14337	1.4941099999999996	positive	mcescaf	pluskal_nencka_mce_5001_L6_id
NGEUESSCQPDDJI-UHFFFAOYSA-N	NGEUESSCQPDDJI	Cc1cc(NC(=O)c2nn(C)cc2Cl)nn1Cc1ccc(Cl)cc1	Cc1cc(NC(=O)c2nn(C)cc2Cl)nn1Cc1ccc(Cl)cc1	4-chloro-N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide	4-chloro-N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide;Oprea1_321148;STL405214;AKOS003760898;4-chloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-methylpyrazole-3-carboxamide;AK-968/15360447;Row154600	363.065365	2.987680000000002	positive	mcescaf	pluskal_nencka_mce_5001_L7_id
DOWUFSWXDXXYON-UHFFFAOYSA-N	DOWUFSWXDXXYON	Cc1cc2c(cc1)nc(-c1ccc(N3C(=O)CC(NC4CCCC4)C3=O)cc1)s2	Cc1cc2c(cc1)nc(-c1ccc(N3C(=O)CC(NC4CCCC4)C3=O)cc1)s2	3-(cyclopentylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-pyrrolidinedione	3-(cyclopentylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-pyrrolidinedione;AN-919/15559017;3-(cyclopentylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione;Row189955	405.151098	3.1920600000000023	missing	mcescaf	pluskal_nencka_mce_5001_L7_id
SZSGWASTQMDYQG-UHFFFAOYSA-N	SZSGWASTQMDYQG	COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1	COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1	N-(2-fluorophenyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide	N-(2-fluorophenyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide;CHEMBL1487634;HMS1811E20;STK340315;AKOS001769004;NCGC00104021-01;NCGC00104021-02;N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide;EU-0020812;AN-329/43211001;SR-01000545381;SR-01000545381-1;C071-0425;N-(2-fluorophenyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanamide;Row172857	497.10324	3.1169400000000014	both	mcescaf	pluskal_nencka_mce_5001_L7_id
DXIBYQSXDKTWNF-UHFFFAOYSA-N	DXIBYQSXDKTWNF	COc1ccc(C2CC(=O)c3cnc(Nc4nc(C)c5ccc(C)cc5n4)nc3C2)cc1	COc1ccc(C2CC(=O)c3cnc(Nc4nc(C)c5ccc(C)cc5n4)nc3C2)cc1	2-[(4,7-dimethylquinazolin-2-yl)amino]-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one	2-[(4,7-dimethylquinazolin-2-yl)amino]-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one;714928-04-8;STK210810;STL051337;AKOS000630706;AKOS005704269;AKOS016308216;2-[(4,7-DIMETHYLQUINAZOLIN-2-YL)AMINO]-7-(4-METHOXYPHENYL)-5,6,7,8-TETRAHYDROQUINAZOLIN-5-ONE;2-{[(2E)-4,7-dimethylquinazolin-2(1H)-ylidene]amino}-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one	425.185175	2.775940000000001	missing	mcescaf	pluskal_nencka_mce_5001_L7_id
UFLPIEPPBSOXHK-UHFFFAOYSA-N	UFLPIEPPBSOXHK	CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1	CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1	tetrahydro-2-furanylmethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate	tetrahydro-2-furanylmethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;STK002109;AKOS000664472;AKOS022017396;oxolan-2-ylmethyl 6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;AE-848/42025024;(OXOLAN-2-YL)METHYL 4-(3-CHLORO-5-ETHOXY-4-HYDROXYPHENYL)-1,6-DIMETHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE;tetrahydrofuran-2-ylmethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;Row109633	424.140114	2.15707	both	mcescaf	pluskal_nencka_mce_5001_L7_id
NRLZAYVTLWBNKJ-UHFFFAOYSA-N	NRLZAYVTLWBNKJ	COc1cc(C(=O)N(Cc2ccco2)Cc2cc3c(cc(C)cc3)[nH]c2=O)cc(OC)c1OC	COc1cc(C(=O)N(Cc2ccco2)Cc2cc3c(cc(C)cc3)[nH]c2=O)cc(OC)c1OC	N-(2-furylmethyl)-N-[(2-hydroxy-7-methyl-3-quinolinyl)methyl]-3,4,5-trimethoxybenzamide	N-(2-furylmethyl)-N-[(2-hydroxy-7-methyl-3-quinolinyl)methyl]-3,4,5-trimethoxybenzamide;N-(furan-2-ylmethyl)-3,4,5-trimethoxy-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide;838901-94-3;N-(furan-2-ylmethyl)-N-((2-hydroxy-7-methylquinolin-3-yl)methyl)-3,4,5-trimethoxybenzamide;N-(furan-2-ylmethyl)-N-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-3,4,5-trimethoxybenzamide;STK850228;STL008381;AKOS003648245;AKOS005629087;AO-022/43246535;N-(furan-2-ylmethyl)-3,4,5-trimethoxy-N-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]benzamide;Row191973	462.179087	3.163320000000001	both	mcescaf	pluskal_nencka_mce_5001_L7_id
YRVODBUXPRIJID-UHFFFAOYSA-N	YRVODBUXPRIJID	COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1	COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1	2-(4-methoxyphenyl)-2-oxoethyl (1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetate	2-(4-methoxyphenyl)-2-oxoethyl (1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetate;ChemDiv3_001073;Oprea1_462991;HMS1476A17;STK268782;AKOS001596178;AKOS021987369;CCG-105356;[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate;IDI1_020039;NCGC00173016-01;EU-0036675;AK-918/12141925;SR-01000418751;SR-01000418751-1;BRD-A25912256-001-01-3;2-(4-METHOXYPHENYL)-2-OXOETHYL 2-(1,3-DIOXO-2,3,3A,4,7,7A-HEXAHYDRO-1H-ISOINDOL-2-YL)ACETATE;Row144803	357.121237	0.8551799999999994	positive	mcescaf	pluskal_nencka_mce_5001_L7_id
RLQXCTLMQNEUTN-UHFFFAOYSA-N	RLQXCTLMQNEUTN	O=C(CSc1ncnc2c1[nH]c1c2cc(Br)cc1)NC1CCCCC1	O=C(CSc1ncnc2c1[nH]c1c2cc(Br)cc1)NC1CCCCC1	HMS3556I19	HMS3556I19;AKOS005050498;ethyl 1-(1-{2-[(3-chloro-4-methoxyphenyl)amino]-2-oxoethyl}-2-oxo-1,2-dihydroquinazolin-4-yl)piperidine-4-carboxylate;2-({8-bromo-5H-pyrimido[5,4-b]indol-4-yl}sulfanyl)-N-cyclohexylacetamide	418.046294	3.4497500000000025	both	mcescaf	pluskal_nencka_mce_5001_L7_id
XUSNEVOQDDNYOR-UHFFFAOYSA-N	XUSNEVOQDDNYOR	CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1	CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1	N-{2-[(3-chlorobenzyl)sulfanyl]ethyl}-2-[4-fluoro(methylsulfonyl)anilino]acetamide	N-{2-[(3-chlorobenzyl)sulfanyl]ethyl}-2-[4-fluoro(methylsulfonyl)anilino]acetamide;MLS001178761;CHEMBL1899535;HMS2844N05;STK917386;AKOS000376363;N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide;SMR000477461;AN-989/42063881;SR-01000234906;SR-01000234906-1;N-{2-[(3-chlorobenzyl)sulfanyl]ethyl}-N~2~-(4-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide;Row191274	430.05879	2.8593800000000016	both	mcescaf	pluskal_nencka_mce_5001_L8_id
SXPIVQIIOOZJAC-UHFFFAOYSA-N	SXPIVQIIOOZJAC	Cc1ccc(-c2c(C#N)c(N)c3c(=O)oc4ccccc4c3c2)o1	Cc1ccc(-c2c(C#N)c(N)c3c(=O)oc4ccccc4c3c2)o1	7-amino-9-(5-methyl-2-furyl)-6-oxo-6H-benzo[c]chromene-8-carbonitrile	7-amino-9-(5-methyl-2-furyl)-6-oxo-6H-benzo[c]chromene-8-carbonitrile;CHEMBL2375687;7-amino-9-(5-methylfuran-2-yl)-6-oxobenzo[c]chromene-8-carbonitrile;AO-476/42871114;Row204049	316.084792	3.1415000000000006	missing	mcescaf	pluskal_nencka_mce_5001_L8_id
UFTGDNZBHTUGAQ-UHFFFAOYSA-N	UFTGDNZBHTUGAQ	O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ncn[nH]1	O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ncn[nH]1	2-[(4-chlorophenyl)sulfonyl]-N-(1H-1,2,4-triazol-3-yl)acetamide	2-[(4-chlorophenyl)sulfonyl]-N-(1H-1,2,4-triazol-3-yl)acetamide;STK514315;AKOS005455940;AP-853/43445380;Row222743	300.008389	0.3818800000000001	both	mcescaf	pluskal_nencka_mce_5001_L8_id
VZVNOKJPIFLWJQ-UHFFFAOYSA-N	VZVNOKJPIFLWJQ	Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl	Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl	N-(tert-butyl)-2-({4-[(2-chloro-6-fluorobenzyl)amino]-5-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide	N-(tert-butyl)-2-({4-[(2-chloro-6-fluorobenzyl)amino]-5-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide;MLS000707845;CHEMBL1373681;HMS2755D15;STK324103;AKOS000623446;N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide;SMR000288912;AN-465/41990751;N-tert-butyl-2-({4-[(2-chloro-6-fluorobenzyl)amino]-5-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide;Row178200	385.113937	2.912090000000001	positive	mcescaf	pluskal_nencka_mce_5001_L8_id
LIEXYTMTOHFMAJ-UHFFFAOYSA-N	LIEXYTMTOHFMAJ	O=C(CCCN1CCC2(CC1)CC(=O)c1c2scc1)c1ccc(F)cc1	O=C(CCCN1CCC2(CC1)CC(=O)c1c2scc1)c1ccc(F)cc1	AU-059/43521797	AU-059/43521797;1'-[4-(4-fluorophenyl)-4-oxo-butyl]spiro[5H-cyclopenta[b]thiophene-6,4'-piperidine]-4-one;Row239795	371.135528	4.306170000000003	positive	mcescaf	pluskal_nencka_mce_5001_L8_id
VSZVQVNTYDWDHD-ZVBGSRNCSA-N	VSZVQVNTYDWDHD	CCc1c(C)scc1C(=O)NN=Cc1c(-c2ccc(F)cc2)[nH]nc1	CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1	4-ethyl-N'-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methylene}-5-methyl-3-thiophenecarbohydrazide	4-ethyl-N'-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methylene}-5-methyl-3-thiophenecarbohydrazide;MLS000698269;CHEMBL3207462;STK449102;AKOS003296011;SMR000228054;AK-968/41922059;4-ethyl-N'-{(E)-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene}-5-methylthiophene-3-carbohydrazide;4-ethyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methylthiophene-3-carboxamide;Row162034	356.11071	3.3131600000000008	both	mcescaf	pluskal_nencka_mce_5001_L8_id
MRWFANPPQGDMEG-UHFFFAOYSA-N	MRWFANPPQGDMEG	O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F	O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F	AKOS040728625	AKOS040728625;F6783-8035;Row62257	319.144453	1.5064599999999997	both	mcescaf	pluskal_nencka_mce_5001_L8_id
OEBBUJKAYJWYRE-UHFFFAOYSA-N	OEBBUJKAYJWYRE	CCn1cc(C(=O)NC(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3	CCn1cc(C(=O)NC(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3	Row192348	Row192348	453.189986	2.036129999999999	positive	mcescaf	pluskal_nencka_mce_5001_L8_id
GCKXATWVQDPCKS-UHFFFAOYSA-N	GCKXATWVQDPCKS	Nc1nc2c(cc(Oc3cc4c(cc3)nc(N)s4)cc2)s1	Nc1nc2c(cc(Oc3cc4c(cc3)nc(N)s4)cc2)s1	53357-06-5	53357-06-5;6-[(2-amino-1,3-benzothiazol-6-yl)oxy]-1,3-benzothiazol-2-amine;6,6'-Oxybis(benzo[d]thiazol-2-amine);CHEMBL4209595;6,6'-Oxybis(2-aminobenzothiazole);Oprea1_336125;Oprea1_457781;SCHEMBL20568080;BDBM50453885;AKOS001572648;CCG-103535;EU-0000744;AG-690/36168041;SR-01000316358;SR-01000316358-1;6-[(2-amino-1,3-benzothiazol-6-yl)oxy]-1,3-benzothiazol-2-ylamine;Row130295	314.029603	1.31982	positive	mcescaf	pluskal_nencka_mce_5001_L9_id
QCVSJQFXJNRTJF-UHFFFAOYSA-N	QCVSJQFXJNRTJF	O=C(CCn1ccc2ccccc21)N1CCCCC1c1nc2ccccc2[nH]1	O=C(CCn1ccc2ccccc21)N1CCCCC1c1nc2ccccc2[nH]1	1-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1H-indol-1-yl)propan-1-one	1-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1H-indol-1-yl)propan-1-one;EiM08-40283;STL421451;AKOS025256601;AO-022/43512470;1-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one;2-{1-[3-(1H-indol-1-yl)propanoyl]-2-piperidinyl}-1H-benzimidazole;1-[2-(1H-1,3-BENZIMIDAZOL-2-YL)PIPERIDINO]-3-(1H-INDOL-1-YL)-1-PROPANONE;Row193849	372.195011	3.749950000000003	both	mcescaf	pluskal_nencka_mce_5001_L9_id
JUCKVPSCNBWUQS-UHFFFAOYSA-N	JUCKVPSCNBWUQS	COC1(CNS(=O)(=O)c2ccc(OCC(C)C)cc2)CCSC1	COC1(CNS(=O)(=O)c2ccc(OCC(C)C)cc2)CCSC1	1448065-88-0	1448065-88-0;4-isobutoxy-N-((3-methoxytetrahydrothiophen-3-yl)methyl)benzenesulfonamide;N-[(3-methoxythiolan-3-yl)methyl]-4-(2-methylpropoxy)benzene-1-sulfonamide;AKOS024557312;F6420-0817;N-[(3-METHOXYTHIOLAN-3-YL)METHYL]-4-(2-METHYLPROPOXY)BENZENESULFONAMIDE;Row72514	359.1225	1.95138	missing	mcescaf	pluskal_nencka_mce_5001_L9_id
SIJPDJRBUPYIHN-UHFFFAOYSA-N	SIJPDJRBUPYIHN	COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3c(cccc3)[nH]1)C(C)C)C=C2	COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3c(cccc3)[nH]1)C(C)C)C=C2	Row195057	Row195057	462.226705	2.3217300000000005	both	mcescaf	pluskal_nencka_mce_5001_L9_id
ZIHNLTWEOPCJHG-UHFFFAOYSA-N	ZIHNLTWEOPCJHG	O=C(NCCC(O)c1cocc1)c1cc(Br)ccc1	O=C(NCCC(O)c1cocc1)c1cc(Br)ccc1	1428371-99-6	1428371-99-6;3-BROMO-N-[3-(FURAN-3-YL)-3-HYDROXYPROPYL]BENZAMIDE;3-bromo-N-(3-(furan-3-yl)-3-hydroxypropyl)benzamide;AKOS024556668;VU0548597-1;F6416-8096;Row68869	323.015705	2.7861800000000008	both	mcescaf	pluskal_nencka_mce_5001_L9_id
HIQAKMCGZNZWOI-UHFFFAOYSA-N	HIQAKMCGZNZWOI	Cc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O	Cc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O	941898-64-2	941898-64-2;7-(4-bromophenyl)-2-(2-methylbenzyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione;F3222-1548;CHEMBL4518002;AKOS024480451;VU0514055-1;7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione;Row83834	410.037838	4.052260000000003	positive	mcescaf	pluskal_nencka_mce_5001_L9_id
AFUKATYPPWKGEW-UHFFFAOYSA-N	AFUKATYPPWKGEW	Cc1c(C(=O)N2CCC(C(=O)N3CC=C(c4ccccc4)CC3)CC2)sc2c1c(=O)[nH]cn2	Cc1c(C(=O)N2CCC(C(=O)N3CC=C(c4ccccc4)CC3)CC2)sc2c1c(=O)[nH]cn2	5-METHYL-6-[4-(4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE-1-CARBONYL)PIPERIDINE-1-CARBONYL]-3H,4H-THIENO[2,3-D]PYRIMIDIN-4-ONE	5-METHYL-6-[4-(4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE-1-CARBONYL)PIPERIDINE-1-CARBONYL]-3H,4H-THIENO[2,3-D]PYRIMIDIN-4-ONE;HMS3521P21;AKOS001577970	462.172562	3.768460000000003	missing	mcescaf	pluskal_nencka_mce_5001_L9_id
LGRVTQRSFAJKGX-UHFFFAOYSA-N	LGRVTQRSFAJKGX	CC(NC(=O)c1ccc(Br)cc1)c1cc2c(cc1)CCCC2	CC(NC(=O)c1ccc(Br)cc1)c1cc2c(cc1)CCCC2	MLS000579912	MLS000579912;4-bromo-N-[1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethyl]benzamide;4-bromo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide;SMR000199151;4-bromo-N-(1-tetralin-6-ylethyl)benzamide;CHEMBL1530503;BDBM45046;cid_2947526;REGID_for_CID_2947526;HMS2514E20;HMS3375B02;STL138833;AKOS005715486;AP-518/42181748;4-bromanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide;Row220679	357.072826	4.600060000000004	positive	mcescaf	pluskal_nencka_mce_5001_L9_id
RNGNYGLZHZAAQS-UHFFFAOYSA-N	RNGNYGLZHZAAQS	CCN(CC)c1nnc(N2CCN(C(=O)Cn3cccn3)CC2)cc1	CCN(CC)c1nnc(N2CCN(C(=O)Cn3cccn3)CC2)cc1	2324599-08-6	2324599-08-6;1-{4-[6-(diethylamino)pyridazin-3-yl]piperazin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one;1-(4-(6-(diethylamino)pyridazin-3-yl)piperazin-1-yl)-2-(1H-pyrazol-1-yl)ethanone;AKOS032819347;F6581-0341;1-[4-[6-(diethylamino)pyridazin-3-yl]piperazin-1-yl]-2-pyrazol-1-ylethanone;Row60233	343.212058	0.1068800000000016	positive	mcescaf	pluskal_nencka_mce_5001_L10_id
YQDLUWXTZPZFEE-UHFFFAOYSA-N	YQDLUWXTZPZFEE	COC(=O)c1cc(Cl)c(OCCN2CCCC(c3nnc(C)s3)C2)cc1	COC(=O)c1cc(Cl)c(OCCN2CCCC(c3nnc(C)s3)C2)cc1	AKOS040696044	AKOS040696044;Row98772	395.10704	2.9183800000000018	positive	mcescaf	pluskal_nencka_mce_5001_L10_id
WDTARPJJQMOSMF-UHFFFAOYSA-N	WDTARPJJQMOSMF	O=C(NCCOCCn1cccn1)c1cc(=O)c2ccccc2o1	O=C(NCCOCCn1cccn1)c1cc(=O)c2ccccc2o1	4-oxo-N-{2-[2-(1H-pyrazol-1-yl)ethoxy]ethyl}-4H-chromene-2-carboxamide	4-oxo-N-{2-[2-(1H-pyrazol-1-yl)ethoxy]ethyl}-4H-chromene-2-carboxamide;2034563-48-7;AKOS032469467;F6573-2664;N-(2-(2-(1H-pyrazol-1-yl)ethoxy)ethyl)-4-oxo-4H-chromene-2-carboxamide;Row64514	327.121906	1.8528599999999995	both	mcescaf	pluskal_nencka_mce_5001_L10_id
SIFLWUIQICACCC-UHFFFAOYSA-N	SIFLWUIQICACCC	CCn1cc(C2C(C(=O)Nc3nccc(C)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1	CCn1cc(C2C(C(=O)Nc3nccc(C)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1	4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2,7,7-trimethyl-N-(4-methylpyridin-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide	4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2,7,7-trimethyl-N-(4-methylpyridin-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide;MLS000699321;CHEMBL1334641;HMS2511F11;STK959628;AKOS003989154;SMR000227474;4-(1-ethyl-3-methylpyrazol-4-yl)-2,7,7-trimethyl-N-(4-methylpyridin-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide;Row156228	433.247775	3.612800000000002	both	mcescaf	pluskal_nencka_mce_5001_L10_id
BVOPBWCWJQJZPL-UHFFFAOYSA-N	BVOPBWCWJQJZPL	CC1n2c(=O)c(C(=O)c3n[nH]nn3)c(O)c3cccc(c32)C1(C)C	CC1n2c(=O)c(C(=O)c3n[nH]nn3)c(O)c3cccc(c32)C1(C)C	AE-406/41056408	AE-406/41056408;6-hydroxy-1,1,2-trimethyl-5-(1H-tetraazol-5-ylcarbonyl)-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one;Row105519	325.117489	1.14833	negative	mcescaf	pluskal_nencka_mce_5001_L10_id
OIRJMYHBXQNNLA-UHFFFAOYSA-N	OIRJMYHBXQNNLA	O=C(O)CSc1c2c(Cl)cccc2c(Br)cc1	O=C(O)CSc1c2c(Cl)cccc2c(Br)cc1	[(4-bromo-8-chloro-1-naphthyl)sulfanyl]acetic acid	[(4-bromo-8-chloro-1-naphthyl)sulfanyl]acetic acid;Enamine_001284;2-(4-bromo-8-chloronaphthalen-1-yl)sulfanylacetic acid;HMS1397K08;MFCD01136906;AKOS000592171;AG-690/11836029;Z56790600;Row125743	329.91169	3.895970000000002	negative	mcescaf	pluskal_nencka_mce_5001_L10_id
GFQKJOYOOVSYKW-UHFFFAOYSA-N	GFQKJOYOOVSYKW	CC1CC(OCC(O)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1	CC1CC(OCC(O)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1	1-[4-(2-fluorophenyl)-1-piperazinyl]-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol	1-[4-(2-fluorophenyl)-1-piperazinyl]-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol;IFLab1_004129;Oprea1_679590;AKOS001634493;AKOS016287783;1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;AF-399/15128638;Row110787	378.268257	3.159390000000001	positive	mcescaf	pluskal_nencka_mce_5001_L10_id
GBBIKIRFFZDIBQ-UHFFFAOYSA-N	GBBIKIRFFZDIBQ	CCCSc1nnc2c3ccccc3c3ccccc3c2n1	CCCSc1nnc2c3ccccc3c3ccccc3c2n1	3-(propylthio)phenanthro[9,10-e][1,2,4]triazine	3-(propylthio)phenanthro[9,10-e][1,2,4]triazine;3-propylsulfanylphenanthro[9,10-e][1,2,4]triazine;STL439743;AKOS005224160;AM-760/40633526;3-(propylsulfanyl)phenanthro[9,10-e][1,2,4]triazine;Row163684	305.098668	3.440030000000002	positive	mcescaf	pluskal_nencka_mce_5001_L10_id
GUULEKABCIMVHO-UHFFFAOYSA-N	GUULEKABCIMVHO	N#Cc1c(SCc2ccccc2F)nc(C(F)(F)F)c2c1CCC2	N#Cc1c(SCc2ccccc2F)nc(C(F)(F)F)c2c1CCC2	3-[(2-fluorobenzyl)sulfanyl]-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile	3-[(2-fluorobenzyl)sulfanyl]-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile;ChemDiv3_005723;HMS1489E03;STK960040;AKOS001692115;IDI1_023633;3-[(2-fluorophenyl)methylsulfanyl]-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile;AK-968/15605647;BRD-K72053330-001-01-6;3-{[(2-FLUOROPHENYL)METHYL]SULFANYL}-1-(TRIFLUOROMETHYL)-5H,6H,7H-CYCLOPENTA[C]PYRIDINE-4-CARBONITRILE;Row156002	352.065732	4.510620000000002	missing	mcescaf	pluskal_nencka_mce_5001_L11_id
HJZBBUFIXNVICN-UHFFFAOYSA-N	HJZBBUFIXNVICN	Clc1cc(Cl)c(CSc2nnc(-c3nccnc3)n2Cc2ccco2)cc1	Clc1cc(Cl)c(CSc2nnc(-c3nccnc3)n2Cc2ccco2)cc1	2,4-dichlorobenzyl 4-(2-furylmethyl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl sulfide	2,4-dichlorobenzyl 4-(2-furylmethyl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl sulfide;676459-22-6;2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine;STL227641;AKOS002191135;AF-399/42679520;2-{5-[(2,4-dichlorobenzyl)sulfanyl]-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}pyrazine;Row113628	417.021786	4.378050000000004	positive	mcescaf	pluskal_nencka_mce_5001_L11_id
LRGORGOVOUVBRG-UHFFFAOYSA-N	LRGORGOVOUVBRG	CC(OC(=O)C1CC(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)C1)C(=O)c1ccccc1	CC(OC(=O)C1CC(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)C1)C(=O)c1ccccc1	1-methyl-2-oxo-2-phenylethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-oxo-3-pyrrolidinecarboxylate	1-methyl-2-oxo-2-phenylethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-oxo-3-pyrrolidinecarboxylate;1-oxo-1-phenylpropan-2-yl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate;STK265165;AKOS003645555;AKOS022063523;AK-918/43210349;(1-oxo-1-phenylpropan-2-yl) 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate;Row147839	454.075406	3.815660000000003	positive	mcescaf	pluskal_nencka_mce_5001_L11_id
KJYCIPWGCPJWMD-UHFFFAOYSA-N	KJYCIPWGCPJWMD	COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1	COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1	2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione	2-(1,3-benzothiazol-2-yl)-5-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione;ChemDiv3_014894;SCHEMBL3601245;CHEMBL1477068;HMS1515E22;KUC110081N;KSC-213-87-B;STK164785;AKOS000627647;SR-01000150726;SR-01000150726-1;BRD-K81982561-001-06-4;2-(1,3-BENZOTHIAZOL-2-YL)-5-[2-(4-METHOXYPHENYL)ETHYL]-4-METHYL-1H,2H,3H,5H,6H-PYRAZOLO[4,3-C]PYRIDINE-3,6-DIONE;Row141920	432.125611	3.8310200000000014	both	mcescaf	pluskal_nencka_mce_5001_L11_id
ROCVBZTWTGXHKR-UHFFFAOYSA-N	ROCVBZTWTGXHKR	O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21	O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21	76325-81-0	76325-81-0;3,3'-(2-oxopropane-1,3-diyl)bis(3-hydroxy-1,3-dihydro-2H-indol-2-one);CHEMBL4753538;3-hydroxy-3-[3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-oxopropyl]-1H-indol-2-one;NSC172777;ChemDiv3_001964;Oprea1_082598;Oprea1_666520;DTXSID50305936;HMS1478J06;BDBM50559037;STK215770;AKOS000512613;AKOS021994064;CCG-108369;NSC-172777;IDI1_020930;AG-690/40136367;SR-01000455513;SR-01000455513-1;BRD-A41858244-001-01-3;3-hydroxy-3-[3-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-oxopropyl]-1,3-dihydro-2H-indol-2-one;3-HYDROXY-3-[3-(3-HYDROXY-2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL)-2-OXOPROPYL]-2,3-DIHYDRO-1H-INDOL-2-ONE;Row131561	352.105922	0.1448599999999991	both	mcescaf	pluskal_nencka_mce_5001_L11_id
FWEUIZYIIZQXDV-UHFFFAOYSA-N	FWEUIZYIIZQXDV	COCCN1CC(C(=O)NCc2c(OC)ccc(OC)c2)CC1=O	COCCN1CC(C(=O)NCc2c(OC)ccc(OC)c2)CC1=O	N-(2,5-DIMETHOXYBENZYL)-1-(2-METHOXYETHYL)-5-OXO-3-PYRROLIDINECARBOXAMIDE	N-(2,5-DIMETHOXYBENZYL)-1-(2-METHOXYETHYL)-5-OXO-3-PYRROLIDINECARBOXAMIDE;AKOS021850626	336.168522	-0.1646299999999976	both	mcescaf	pluskal_nencka_mce_5001_L11_id
NYDMPSKJUHWJAL-UHFFFAOYSA-N	NYDMPSKJUHWJAL	COC(=O)CC1Sc2c(cc(C(F)(F)F)cc2)NC1=O	COC(=O)CC1Sc2c(cc(C(F)(F)F)cc2)NC1=O	methyl [3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate	methyl [3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate;AKOS001451074;AKOS016850175;AI-204/31682041;Z16385908;methyl 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate;Row138550	305.033349	2.13797	negative	mcescaf	pluskal_nencka_mce_5001_L11_id
YQVZIWWCMIKZDC-UHFFFAOYSA-N	YQVZIWWCMIKZDC	CCOc1c2oc(=Nc3ccc(-c4ccccc4)cc3)c(C(N)=O)cc2ccc1	CCOc1c2oc(=Nc3ccc(-c4ccccc4)cc3)c(C(N)=O)cc2ccc1	328555-87-9	328555-87-9;(Z)-2-([1,1'-biphenyl]-4-ylimino)-8-ethoxy-2H-chromene-3-carboxamide;8-ethoxy-2-(4-phenylphenyl)iminochromene-3-carboxamide;(2Z)-2-(biphenyl-4-ylimino)-8-ethoxy-2H-chromene-3-carboxamide;(2Z)-2-({[1,1'-biphenyl]-4-yl}imino)-8-ethoxy-2H-chromene-3-carboxamide;Oprea1_254387;Oprea1_331254;STK962417;AKOS024299355;AB00685193-01;AK-968/15361715;SR-01000417841;SR-01000417841-1;F0803-0249;2-([1,1'-biphenyl]-4-ylimino)-8-ethoxy-2H-chromene-3-carboxamide;Row155005	384.147393	4.023520000000002	both	mcescaf	pluskal_nencka_mce_5001_L11_id
GTYRPTCNPOLKDP-UHFFFAOYSA-N	GTYRPTCNPOLKDP	c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1	c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1	N-(2H-1,3-BENZODIOXOL-5-YL)-2-PHENYL-5H,6H,7H,8H-[1,2,4]TRIAZOLO[3,2-B]QUINAZOLIN-9-AMINE	N-(2H-1,3-BENZODIOXOL-5-YL)-2-PHENYL-5H,6H,7H,8H-[1,2,4]TRIAZOLO[3,2-B]QUINAZOLIN-9-AMINE;HMS3516B03;AKOS004999676	385.153875	1.7527099999999998	both	mcescaf	pluskal_nencka_mce_5001_L12_id
CQRPYYLGCCLURD-UHFFFAOYSA-N	CQRPYYLGCCLURD	c1ccc(-n2nnnc2SCCNCc2ccc(OCc3cccs3)cc2)cc1	c1ccc(-n2nnnc2SCCNCc2ccc(OCc3cccs3)cc2)cc1	2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]-N-[4-(thiophen-2-ylmethoxy)benzyl]ethanamine	2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]-N-[4-(thiophen-2-ylmethoxy)benzyl]ethanamine;STK283903;AKOS001480218;CCG-150877;AN-465/43369570;2-(1-phenyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;2-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]-N-[4-(2-thienylmethoxy)benzyl]ethanamine;{2-[(1-PHENYL-1H-1,2,3,4-TETRAZOL-5-YL)SULFANYL]ETHYL}({4-[(THIOPHEN-2-YL)METHOXY]PHENYL}METHYL)AMINE;Row180940	423.118752	3.3148500000000025	positive	mcescaf	pluskal_nencka_mce_5001_L12_id
RIZHOCSVILARCM-UHFFFAOYSA-N	RIZHOCSVILARCM	O=C(c1ccc(COc2c(Cl)ccc(Cl)c2)o1)N1CCSCC1	O=C(c1ccc(COc2c(Cl)ccc(Cl)c2)o1)N1CCSCC1	ChemDiv3_005635	ChemDiv3_005635;SCHEMBL3455778;HMS1489A03;STL174558;[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]-thiomorpholin-4-ylmethanone;AKOS001697689;IDI1_023545;AK-968/15607126;BRD-K36006233-001-01-7;4-{5-[(2,5-dichlorophenoxy)methyl]-2-furoyl}thiomorpholine;{5-[(2,5-dichlorophenoxy)methyl]furan-2-yl}(thiomorpholin-4-yl)methanone;2,5-dichlorophenyl [5-(4-thiomorpholinylcarbonyl)-2-furyl]methyl ether;{5-[(2,5-DICHLOROPHENOXY)METHYL]-2-FURYL}(1,4-THIAZINAN-4-YL)METHANONE;Row156152	371.01497	3.7825700000000033	positive	mcescaf	pluskal_nencka_mce_5001_L12_id
PWBLSPXEXBDGPG-UHFFFAOYSA-N	PWBLSPXEXBDGPG	O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1	O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1	1396760-66-9	1396760-66-9;5-(4-(2-chlorophenyl)piperazine-1-carbonyl)-3-(2-fluorobenzyl)pyrimidine-2,4(1H,3H)-dione;5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione;AKOS024597315;F0696-2570;Row83588	442.120796	3.6495500000000014	both	mcescaf	pluskal_nencka_mce_5001_L12_id
QJZBOGRCKWJTCO-UHFFFAOYSA-N	QJZBOGRCKWJTCO	COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1	COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1	3-(4-METHOXYPHENYL)-N-{1-[5-(4-METHYLPIPERIDIN-1-YL)PYRIMIDIN-4-YL]-1H-PYRAZOL-4-YL}PROPANAMIDE	3-(4-METHOXYPHENYL)-N-{1-[5-(4-METHYLPIPERIDIN-1-YL)PYRIMIDIN-4-YL]-1H-PYRAZOL-4-YL}PROPANAMIDE;AKOS021843918	420.227374	2.010149999999999	both	mcescaf	pluskal_nencka_mce_5001_L12_id
PYPZXWVDLJAFHU-UHFFFAOYSA-N	PYPZXWVDLJAFHU	COC(=O)C1=C(C)Nc2nc3c(cc(C)c(C)c3)n2C1c1cc(Br)ccc1	COC(=O)C1=C(C)Nc2nc3c(cc(C)c(C)c3)n2C1c1cc(Br)ccc1	methyl 4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate	methyl 4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate;AQ-405/42300112;Row231422	425.073889	3.9043800000000015	positive	mcescaf	pluskal_nencka_mce_5001_L12_id
YGGABRSKNHRPJG-UHFFFAOYSA-N	YGGABRSKNHRPJG	Cc1cc(C)c(C)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c1C	Cc1cc(C)c(C)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c1C	2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl 3-hydroxy-2-naphthoate	2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl 3-hydroxy-2-naphthoate;Oprea1_371440;AKOS024299152;[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 3-hydroxynaphthalene-2-carboxylate;AG-205/12078032;SR-01000520292;SR-01000520292-1;Row115541	362.151809	3.5996900000000025	missing	mcescaf	pluskal_nencka_mce_5001_L12_id
QCYRRBBVSQVASP-UHFFFAOYSA-N	QCYRRBBVSQVASP	O=C(Nc1ccccc1-c1ccccc1)c1c(O)c2cccc3c2n(CCC3)c1=O	O=C(Nc1ccccc1-c1ccccc1)c1c(O)c2cccc3c2n(CCC3)c1=O	AE-641/00629040	AE-641/00629040;N-[1,1'-biphenyl]-2-yl-7-hydroxy-5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxamide;Row106327	396.147393	3.711610000000003	positive	mcescaf	pluskal_nencka_mce_5001_L12_id
ADUZOYYYNWLSTK-UHFFFAOYSA-N	ADUZOYYYNWLSTK	Cn1cc(-c2cnc(OC3CCN(C(=O)c4cc5c(cc4)c(=O)n(C)n5C)CC3)nc2)cn1	Cn1cc(-c2cnc(OC3CCN(C(=O)c4cc5c(cc4)c(=O)n(C)n5C)CC3)nc2)cn1	1,2-dimethyl-6-(4-{[5-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]oxy}piperidine-1-carbonyl)-2,3-dihydro-1H-indazol-3-one	1,2-dimethyl-6-(4-{[5-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]oxy}piperidine-1-carbonyl)-2,3-dihydro-1H-indazol-3-one;2549019-17-0;AKOS040726633;F6761-2785;Row103561	447.201888	1.3254299999999997	positive	mcescaf	pluskal_nencka_mce_5001_L13_id
FWCAOVHHIHUHLD-UHFFFAOYSA-N	FWCAOVHHIHUHLD	c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1	c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1	147951-02-8	147951-02-8;1,3,5-Tris((1H-imidazol-1-yl)methyl)benzene;1,3,5-Tris[(1H-imidazol-1-yl)methyl]benzene;1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole;YSZC1197;XFA95102;MFCD32062936;1,3,5-tris(imidazol-1-ylmethyl)benzene;BS-48355;CS-0110381;T3479;E81326	318.159295	2.25687	positive	mcescaf	pluskal_nencka_mce_5001_L13_id
PUMGSXQNYYOCJW-UHFFFAOYSA-N	PUMGSXQNYYOCJW	O=C(CN1CN(c2ccccc2)c2c(cccn2)S1(=O)=O)Nc1ccccc1Cl	O=C(CN1CN(c2ccccc2)c2c(cccn2)S1(=O)=O)Nc1ccccc1Cl	1251678-53-1	1251678-53-1;N-(2-chlorophenyl)-2-(1,1-dioxido-4-phenyl-3,4-dihydro-2H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl)acetamide;N-(2-chlorophenyl)-2-{1,1-dioxo-4-phenyl-2H,3H,4H-1lambda6-pyrido[2,3-e][1,2,4]thiadiazin-2-yl}acetamide;AKOS021966488;F3406-9901;N-(2-chlorophenyl)-2-(1,1-dioxo-4-phenyl-3H-pyrido[2,3-e][1,2,4]thiadiazin-2-yl)acetamide;N~1~-(2-chlorophenyl)-2-[1,1-dioxo-4-phenyl-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]acetamide	428.070989	2.2237599999999995	negative	mcescaf	pluskal_nencka_mce_5001_L13_id
BTDMQZFFGFYHED-UHFFFAOYSA-N	BTDMQZFFGFYHED	COc1ccc(NC(=S)NNC(=O)c2c(N)sc(-c3ccccc3)c2)cc1	COc1ccc(NC(=S)NNC(=O)c2c(N)sc(-c3ccccc3)c2)cc1	CHEMBL1782374	CHEMBL1782374;2-(2-amino-5-phenylthiophene-3-carbonyl)-N-(4-methoxyphenyl)hydrazinecarbothioamide;BDBM50346270;1-[(2-amino-5-phenylthiophene-3-carbonyl)amino]-3-(4-methoxyphenyl)thiourea;AO-476/42169334;2-[(2-amino-5-phenyl-3-thienyl)carbonyl]-N-(4-methoxyphenyl)hydrazinecarbothioamide;Row203945	398.087118	1.97894	both	mcescaf	pluskal_nencka_mce_5001_L13_id
HGJUAEIJNVQWEM-UHFFFAOYSA-N	HGJUAEIJNVQWEM	COC(=O)NNC(=O)c1nc(SCc2ccc(F)cc2)ncc1Br	COC(=O)NNC(=O)c1nc(SCc2ccc(F)cc2)ncc1Br	STL202690	STL202690;AKOS002244443;methyl 2-({5-bromo-2-[(4-fluorobenzyl)sulfanyl]-4-pyrimidinyl}carbonyl)hydrazinecarboxylate;methyl 2-({5-bromo-2-[(4-fluorobenzyl)sulfanyl]pyrimidin-4-yl}carbonyl)hydrazinecarboxylate;methyl N-[[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]carbamate;Row234806	413.979752	2.453870000000001	negative	mcescaf	pluskal_nencka_mce_5001_L13_id
GMTCNKVCEQFQGR-UHFFFAOYSA-N	GMTCNKVCEQFQGR	Cc1cc(CNS(=O)(=O)c2c(C)sc(-c3csc(C)n3)c2)c(C)cc1	Cc1cc(CNS(=O)(=O)c2c(C)sc(-c3csc(C)n3)c2)c(C)cc1	N-[(2,5-dimethylphenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-sulfonamide	N-[(2,5-dimethylphenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-sulfonamide;HMS3559O22;AKOS005054800	392.068691	3.822200000000003	both	mcescaf	pluskal_nencka_mce_5001_L13_id
RTWXQWVWRRRBND-UHFFFAOYSA-N	RTWXQWVWRRRBND	O=C1OCCC1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1	O=C1OCCC1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1	3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]dihydro-2(3H)-furanone	3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]dihydro-2(3H)-furanone;3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]dihydrofuran-2(3H)-one;CHEMBL4577848;3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]oxolan-2-one;STK208564;AKOS003326766;AKOS022076063;AP-853/42655670;Row221660	337.077264	3.5481500000000024	positive	mcescaf	pluskal_nencka_mce_5001_L13_id
PEFRANNTBGGXCC-UHFFFAOYSA-N	PEFRANNTBGGXCC	CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1	CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1	N-(BUTAN-2-YL)-4-{[4-(DIMETHYLSULFAMOYL)-3,5-DIMETHYL-1H-PYRAZOL-1-YL]METHYL}BENZAMIDE	N-(BUTAN-2-YL)-4-{[4-(DIMETHYLSULFAMOYL)-3,5-DIMETHYL-1H-PYRAZOL-1-YL]METHYL}BENZAMIDE;HMS3559L07;AKOS021808520	392.188212	1.99999	both	mcescaf	pluskal_nencka_mce_5001_L13_id
SQAGQOUJJPMYQR-UHFFFAOYSA-N	SQAGQOUJJPMYQR	COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4cc5c(cc4)OCO5)c3n2)cc1	COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4cc5c(cc4)OCO5)c3n2)cc1	N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]acetamide	N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]acetamide;STK884841;AKOS005634908;N~1~-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-oxopyrimido[1,2-a][1,3]benzimidazol-10(4H)-yl]acetamide	468.14337	1.8016	both	mcescaf	pluskal_nencka_mce_5001_L14_id
VVQDKYYCGUDLSE-UHFFFAOYSA-N	VVQDKYYCGUDLSE	COc1c(OC)cc2c(c1)C=NN(C(=O)c1ccccc1)C2C#N	COc1c(OC)cc2c(c1)C=NN(C(=O)c1ccccc1)C2C#N	2-benzoyl-6,7-dimethoxy-1,2-dihydro-1-phthalazinecarbonitrile	2-benzoyl-6,7-dimethoxy-1,2-dihydro-1-phthalazinecarbonitrile;2-benzoyl-6,7-dimethoxy-1H-phthalazine-1-carbonitrile;AM-944/40948032;Row165539	321.111341	1.6694300000000002	positive	mcescaf	pluskal_nencka_mce_5001_L14_id
DTUWFZRHABKSJS-UHFFFAOYSA-N	DTUWFZRHABKSJS	CN(C)CC1CN(C(=O)c2cc(F)c(F)cc2)CC12CCOCC2	CN(C)CC1CN(C(=O)c2cc(F)c(F)cc2)CC12CCOCC2	AKOS025226994	AKOS025226994;(3,4-difluorophenyl){4-[(dimethylamino)methyl]-8-oxa-2-azaspiro[4.5]dec-2-yl}methanone;{[2-(3,4-difluorobenzoyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methyl}dimethylamine	338.180584	2.34049	positive	mcescaf	pluskal_nencka_mce_5001_L14_id
ZWXYPZZKZRLXHA-UHFFFAOYSA-N	ZWXYPZZKZRLXHA	COc1cccc(-c2c(C3CCC(=O)N3C)c3ccccc3[nH]2)c1	COc1cccc(-c2c(C3CCC(=O)N3C)c3ccccc3[nH]2)c1	AS-662/43471382	AS-662/43471382;5-[2-(3-methoxyphenyl)-1H-indol-3-yl]-1-methyl-2-pyrrolidinone;Row233614	320.152478	2.8112400000000006	both	mcescaf	pluskal_nencka_mce_5001_L14_id
BUUSIOWQEVBZHH-UHFFFAOYSA-N	BUUSIOWQEVBZHH	COc1ccccc1CNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1	COc1ccccc1CNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1	5-[4-(DIMETHYLSULFAMOYL)PHENYL]-N-[(2-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOLE-2-CARBOXAMIDE	5-[4-(DIMETHYLSULFAMOYL)PHENYL]-N-[(2-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOLE-2-CARBOXAMIDE;AKOS021859671	416.115441	0.86564	negative	mcescaf	pluskal_nencka_mce_5001_L14_id
MTKKJTKAUNFJFZ-UHFFFAOYSA-N	MTKKJTKAUNFJFZ	COc1c(C#N)c(-c2ccco2)c2CCc3ccccc3-c2n1	COc1c(C#N)c(-c2ccco2)c2CCc3ccccc3-c2n1	4-(2-furyl)-2-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile	4-(2-furyl)-2-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile;AP-185/43377518;4-(furan-2-yl)-2-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile;Row210910	302.105528	2.600900000000001	positive	mcescaf	pluskal_nencka_mce_5001_L14_id
WHGCMKNIAHAOQA-UHFFFAOYSA-N	WHGCMKNIAHAOQA	CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1	CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1	2305449-65-2	2305449-65-2;4-methyl-6-[(4-{8-methylimidazo[1,2-a]pyridin-2-yl}phenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid;4-methyl-6-{[4-(8-methylimidazo[1,2-a]pyridin-2-yl)anilino]carbonyl}-3-cyclohexene-1-carboxylic acid;4-methyl-6-[[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;AKOS040695379;AP-263/43522640;Z3483851869;Row218001	389.173942	3.2757700000000023	both	mcescaf	pluskal_nencka_mce_5001_L14_id
KZWOOMIKFXXEQN-UHFFFAOYSA-N	KZWOOMIKFXXEQN	COc1ccc(C2(C(=O)Nc3c(C)sc(-c4nnc(C)o4)c3)CC2)cc1	COc1ccc(C2(C(=O)Nc3c(C)sc(-c4nnc(C)o4)c3)CC2)cc1	1-(4-METHOXYPHENYL)-N-[2-METHYL-5-(5-METHYL-1,3,4-OXADIAZOL-2-YL)THIOPHEN-3-YL]CYCLOPROPANE-1-CARBOXAMIDE	1-(4-METHOXYPHENYL)-N-[2-METHYL-5-(5-METHYL-1,3,4-OXADIAZOL-2-YL)THIOPHEN-3-YL]CYCLOPROPANE-1-CARBOXAMIDE;AKOS021847885	369.114712	2.706670000000001	positive	mcescaf	pluskal_nencka_mce_5001_L14_id
XJGIGPXTKKMCFC-NDCXBJOESA-N	XJGIGPXTKKMCFC	Cc1ccc(C=Nc2nncn2N=Cc2ccc(C)cc2)cc1	Cc1ccc(/C=N/c2nncn2/N=C/c2ccc(C)cc2)cc1	N-(4-methylbenzylidene)-N-{3-[(4-methylbenzylidene)amino]-4H-1,2,4-triazol-4-yl}amine	N-(4-methylbenzylidene)-N-{3-[(4-methylbenzylidene)amino]-4H-1,2,4-triazol-4-yl}amine;AK-968/36977268;(E)-1-(4-methylphenyl)-N-[4-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]methanimine;Row156586	303.148396	2.9282900000000014	missing	mcescaf	pluskal_nencka_mce_5001_L15_id
ZCHCOZGPCJCFBE-UHFFFAOYSA-N	ZCHCOZGPCJCFBE	O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12	O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12	STL579837	STL579837;AKOS032424283;AO-022/43513348;2-[1-(1H-tetraazol-1-ylmethyl)cyclohexyl]-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)acetamide;2-[1-(1H-tetrazol-1-ylmethyl)cyclohexyl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;Row194313	382.222957	1.536479999999999	both	mcescaf	pluskal_nencka_mce_5001_L15_id
FCXFZJPUTPLPFU-UHFFFAOYSA-N	FCXFZJPUTPLPFU	CC(Cc1csc2ccccc12)NC(=O)CSC1CCCC1	CC(Cc1csc2ccccc12)NC(=O)CSC1CCCC1	2415500-84-2	2415500-84-2;N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-(cyclopentylsulfanyl)acetamide;AKOS040705043;N-[1-(1-Benzothiophen-3-yl)propan-2-yl]-2-cyclopentylsulfanylacetamide;Row79225	333.122106	4.141170000000003	positive	mcescaf	pluskal_nencka_mce_5001_L15_id
LTSWLYCCHGXFDP-UHFFFAOYSA-N	LTSWLYCCHGXFDP	COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C12	COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C12	methyl 3,3-bis(4-fluorophenyl)-4,6-dioxo-5-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate	methyl 3,3-bis(4-fluorophenyl)-4,6-dioxo-5-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate;AH-487/42271780;methyl 3,3-bis(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate;Row137795	462.139114	2.6689700000000007	positive	mcescaf	pluskal_nencka_mce_5001_L15_id
FMRKITCNFPTLFO-UHFFFAOYSA-N	FMRKITCNFPTLFO	CCCCN=C1SC(CC(=O)Nc2cccc(C)c2)C(=O)N1CCCC	CCCCN=C1SC(CC(=O)Nc2cccc(C)c2)C(=O)N1CCCC	2-[3-butyl-2-(butylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide	2-[3-butyl-2-(butylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide;2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-yl)-N-(3-methylphenyl)acetamide;AG-670/40848301;Row122297	375.198048	3.788500000000002	both	mcescaf	pluskal_nencka_mce_5001_L15_id
KDTUYTMSDIWTEH-UHFFFAOYSA-N	KDTUYTMSDIWTEH	Cc1c2C(=O)CC(c3cc4c(cc3)OCO4)Oc2c2c(C)c(C)c(=O)oc2c1	Cc1c2C(=O)CC(c3cc4c(cc3)OCO4)Oc2c2c(C)c(C)c(=O)oc2c1	2-(1,3-benzodioxol-5-yl)-5,9,10-trimethyl-2,3-dihydro-4H,8H-pyrano[2,3-f]chromene-4,8-dione	2-(1,3-benzodioxol-5-yl)-5,9,10-trimethyl-2,3-dihydro-4H,8H-pyrano[2,3-f]chromene-4,8-dione;951949-11-4;HMS3468D19;EiM07-19651;STL462244;AKOS004937765;2-(2H-1,3-benzodioxol-5-yl)-5,9,10-trimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione	378.110338	2.964150000000001	positive	mcescaf	pluskal_nencka_mce_5001_L15_id
JEKJGFNNQZCDCT-LSHDLFTRSA-N	JEKJGFNNQZCDCT	Cn1ncc(Br)c1C(=O)Oc1cccc(C=NNC(=O)CSc2ccccn2)c1	Cn1ncc(Br)c1C(=O)Oc1cccc(/C=N/NC(=O)CSc2ccccn2)c1	3-[(E)-{2-[(pyridin-2-ylsulfanyl)acetyl]hydrazinylidene}methyl]phenyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate	3-[(E)-{2-[(pyridin-2-ylsulfanyl)acetyl]hydrazinylidene}methyl]phenyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate;STK958313;AKOS003996627;[3-[(E)-[(2-pyridin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenyl] 4-bromo-2-methylpyrazole-3-carboxylate;AK-968/40388290;3-({(E)-2-[2-(2-PYRIDYLSULFANYL)ACETYL]HYDRAZONO}METHYL)PHENYL 4-BROMO-1-METHYL-1H-PYRAZOLE-5-CARBOXYLATE;3-{2-[(2-pyridinylsulfanyl)acetyl]carbohydrazonoyl}phenyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate;Row157755	473.015722	2.359360000000001	both	mcescaf	pluskal_nencka_mce_5001_L15_id
MRPIDCRYJNRTGN-UHFFFAOYSA-N	MRPIDCRYJNRTGN	COc1ccc(NC(=O)CSc2nc(=O)cc(CSc3ccc(Cl)cc3)[nH]2)cc1	COc1ccc(NC(=O)CSc2nc(=O)cc(CSc3ccc(Cl)cc3)[nH]2)cc1	Row156144	Row156144	447.047811	4.241140000000002	both	mcescaf	pluskal_nencka_mce_5001_L15_id
GNZDDHNPMBWAEJ-UHFFFAOYSA-N	GNZDDHNPMBWAEJ	Cn1ncc(I)c1C(=O)Nc1nn(Cc2ccccc2)cc1	Cn1ncc(I)c1C(=O)Nc1nn(Cc2ccccc2)cc1	N-(1-benzyl-1H-pyrazol-3-yl)-4-iodo-1-methyl-1H-pyrazole-5-carboxamide	N-(1-benzyl-1H-pyrazol-3-yl)-4-iodo-1-methyl-1H-pyrazole-5-carboxamide;N-(1-benzylpyrazol-3-yl)-4-iodo-2-methylpyrazole-3-carboxamide;STK302415;ZINC02735492;AKOS003772226;AK-968/41923389;N~5~-(1-BENZYL-1H-PYRAZOL-3-YL)-4-IODO-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE;Row162307	407.024308	2.03177	positive	mcescaf	pluskal_nencka_mce_5001_L16_id
CGASQDXEZFOVIF-UHFFFAOYSA-N	CGASQDXEZFOVIF	CC1CN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC(C)O1	CC1CN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC(C)O1	2-{3-[(2,6-dimethyl-4-morpholinyl)sulfonyl]phenyl}imidazo[1,2-a]pyrimidine	2-{3-[(2,6-dimethyl-4-morpholinyl)sulfonyl]phenyl}imidazo[1,2-a]pyrimidine;720671-07-8;4-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)sulfonyl-2,6-dimethylmorpholine;MLS000080288;ChemDiv2_005265;CHEMBL1612476;HMS1383P07;STK904417;AKOS001700436;AKOS016121406;CCG-120184;IDI1_003980;SMR000036136;Z1213741372;2-{3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]phenyl}imidazo[1,2-a]pyrimidine;4-((3-(Imidazo[1,2-a]pyrimidin-2-yl)phenyl)sulfonyl)-2,6-dimethylmorpholine;Row113660	372.125611	1.49196	both	mcescaf	pluskal_nencka_mce_5001_L16_id
VQEVAYRLFGAHAP-UHFFFAOYSA-N	VQEVAYRLFGAHAP	Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1	Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1	N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-iodo-1-methyl-1H-pyrazole-5-carboxamide	N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-iodo-1-methyl-1H-pyrazole-5-carboxamide;STL393018;AKOS003766459;N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-2-methylpyrazole-3-carboxamide;AK-968/41923447;N-{[5-(TERT-BUTYL)-1H-PYRAZOL-3-YL]METHYL}-4-IODO-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE;Row162317	387.055608	1.81117	both	mcescaf	pluskal_nencka_mce_5001_L16_id
LZZGQZWYUIVYME-XLNRJJMWSA-N	LZZGQZWYUIVYME	CC1=CC(=NNC(=O)C(C)Nc2c(C)cccc2C)CC(C)(C)C1	CC1=C/C(=N/NC(=O)C(C)Nc2c(C)cccc2C)CC(C)(C)C1	2-(2,6-dimethylanilino)-N'-(3,5,5-trimethyl-2-cyclohexen-1-ylidene)propanohydrazide	2-(2,6-dimethylanilino)-N'-(3,5,5-trimethyl-2-cyclohexen-1-ylidene)propanohydrazide;2-(2,6-dimethylanilino)-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]propanamide;Row123547	327.231063	3.852310000000003	positive	mcescaf	pluskal_nencka_mce_5001_L16_id
SNWJLCQZAPZMQO-UHFFFAOYSA-N	SNWJLCQZAPZMQO	Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O	Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O	Row155221	Row155221	326.083747	2.2854600000000005	both	mcescaf	pluskal_nencka_mce_5001_L16_id
LYPQODXRAULGTN-VXLYETTFSA-N	LYPQODXRAULGTN	CCn1c(SCC(=O)NN=Cc2ccco2)nnc1-c1ccc(Br)cc1	CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1	2-{[5-(4-bromophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(2-furylmethylene)acetohydrazide	2-{[5-(4-bromophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(2-furylmethylene)acetohydrazide;AK-968/40735055;STK960401;AKOS005677987;2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide;2-{[5-(4-bromophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-furan-2-ylmethylidene]acetohydrazide;2-{[5-(4-BROMOPHENYL)-4-ETHYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}-N'~1~-[(E)-1-(2-FURYL)METHYLIDENE]ACETOHYDRAZIDE;Row159266	433.020808	3.020160000000001	both	mcescaf	pluskal_nencka_mce_5001_L16_id
WXWDACIXWWGWCT-HOFJZWJUSA-N	WXWDACIXWWGWCT	CC(=NNC(=O)CCCC(=O)NN=C(C)c1cnccc1)c1cnccc1	C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1	N'~1~,N'~5~-bis[1-(3-pyridinyl)ethylidene]pentanedihydrazide	N'~1~,N'~5~-bis[1-(3-pyridinyl)ethylidene]pentanedihydrazide;MLS000702612;CHEMBL3191539;STK446615;AKOS003302628;SMR000227603;AK-968/40386341;N,N'-bis[(E)-1-pyridin-3-ylethylideneamino]pentanediamide;N'~1~,N'~5~-bis[(1E)-1-(pyridin-3-yl)ethylidene]pentanedihydrazide;Row157734	366.180424	1.91808	both	mcescaf	pluskal_nencka_mce_5001_L16_id
OFPYYFFQXGWGIH-UHFFFAOYSA-N	OFPYYFFQXGWGIH	Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1	Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1	885699-88-7	885699-88-7;4-(2-Chloro-6-((4-(cyclopropylmethyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-4-yl)morpholine;2-Chloro-6-[(4-cyclopropylmethylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine;4-[2-chloro-6-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;SCHEMBL1088667;OFPYYFFQXGWGIH-UHFFFAOYSA-N;CS-M2920;AKOS025404874;CS-14837;A50987;2-Chloro-6-(4-(cyclopropylmethyl)piperazin-1-ylmethyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidine	407.154659	1.84516	positive	mcescaf	pluskal_nencka_mce_5001_L16_id
MLQJZUYTAFKATK-UHFFFAOYSA-N	MLQJZUYTAFKATK	O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)Nc1cc(F)cc(F)c1	O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)Nc1cc(F)cc(F)c1	2-[4-(CYCLOPENTYLAMINO)-2-OXO-1,2-DIHYDROQUINAZOLIN-1-YL]-N-(3,5-DIFLUOROPHENYL)ACETAMIDE	2-[4-(CYCLOPENTYLAMINO)-2-OXO-1,2-DIHYDROQUINAZOLIN-1-YL]-N-(3,5-DIFLUOROPHENYL)ACETAMIDE;AKOS005043785	398.155432	3.378150000000001	both	mcescaf	pluskal_nencka_mce_5001_L17_id
ISLWWEIYKTVPDB-UHFFFAOYSA-N	ISLWWEIYKTVPDB	Cc1cc(-c2nnc(-c3nnc(-c4c(C)ccc(C)c4)o3)o2)c(C)cc1	Cc1cc(-c2nnc(-c3nnc(-c4c(C)ccc(C)c4)o3)o2)c(C)cc1	AO-289/11333738	AO-289/11333738;2,2'-bis(2,5-dimethylphenyl)-5,5'-bi-1,3,4-oxadiazole;Row198315	346.142976	3.328380000000002	missing	mcescaf	pluskal_nencka_mce_5001_L17_id
UPVIYVOEIBWKNU-UHFFFAOYSA-N	UPVIYVOEIBWKNU	CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1	CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1	3-(9H-fluoren-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one	3-(9H-fluoren-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one;3-(9H-fluoren-2-ylamino)-5,5-dimethyl-2-cyclohexen-1-one;Oprea1_643651;CBDivE_015836;STK753394;AKOS001702816;AG-205/36697013;SR-01000513293;SR-01000513293-1;3-[(9H-FLUOREN-2-YL)AMINO]-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE;Row117471	303.162314	4.072650000000003	both	mcescaf	pluskal_nencka_mce_5001_L17_id
BQMQTZXFGICBGL-UHFFFAOYSA-N	BQMQTZXFGICBGL	O=C1CC(c2ccccc2Br)Sc2ccccc2N1	O=C1CC(c2ccccc2Br)Sc2ccccc2N1	89813-60-5	89813-60-5;1,5-Benzothiazepin-4(5H)-one, 2-(2-bromophenyl)-2,3-dihydro-;2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;DTXSID30410517;2-(2-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one;AJ-091/33279040;Row139896	332.982297	4.081370000000002	positive	mcescaf	pluskal_nencka_mce_5001_L17_id
QCVPDFRPWUGBJJ-UHFFFAOYSA-N	QCVPDFRPWUGBJJ	CCOc1ccc(-c2c(C)sc3nc(=O)cc(C)n23)cc1	CCOc1ccc(-c2c(C)sc3nc(=O)cc(C)n23)cc1	3-(4-ethoxyphenyl)-2,5-dimethyl-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one	3-(4-ethoxyphenyl)-2,5-dimethyl-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one;Oprea1_751192;STL281502;AKOS003625320;3-(4-ethoxyphenyl)-2,5-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one;Row140724	300.093249	3.1723700000000017	positive	mcescaf	pluskal_nencka_mce_5001_L17_id
DZSGGHPJAXBSGB-UHFFFAOYSA-N	DZSGGHPJAXBSGB	Fc1c(F)cc(-n2nnnc2CN2CCNCC2)cc1	Fc1c(F)cc(-n2nnnc2CN2CCNCC2)cc1	1105194-87-3	"1105194-87-3;1-{[1-(3,4-Difluorophenyl)-1H-tetraazol-5-yl]methyl}piperazine;1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine;1-([1-(3,4-DIFLUOROPHENYL)-1H-TETRAAZOL-5-YL]METHYL)PIPERAZINE;AKOS005206379;CS-0268920;EN300-236805;F2147-0288;1-((1-(3,4-Difluorophenyl)-1h-tetrazol-5-yl)methyl)piperazine;1-{[1-(3,4-difluorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}piperazine;1-((1-(3,4-Difluorophenyl)-1H-tetrazol-5-yl)methyl)piperazine dihydrochloride;2319835-97-5;1-{[1-(3,4-difluorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}piperazine dihydrochloride;AKOS040694592;F2147-0993;""1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine;dihydrochloride"""	280.124801	0.1009799999999996	positive	mcescaf	pluskal_nencka_mce_5001_L17_id
ZDJULLXLSXXFBP-CAOOACKPSA-N	ZDJULLXLSXXFBP	CC(Oc1c(Cl)ccc(Cl)c1)C(=O)NN=Cc1ccnn1C	CC(Oc1c(Cl)ccc(Cl)c1)C(=O)N/N=C/c1ccnn1C	2-(2,5-dichlorophenoxy)-N'-[(E)-(1-methyl-1H-pyrazol-5-yl)methylidene]propanehydrazide	2-(2,5-dichlorophenoxy)-N'-[(E)-(1-methyl-1H-pyrazol-5-yl)methylidene]propanehydrazide;2-(2,5-dichlorophenoxy)-N'-[(1-methyl-1H-pyrazol-5-yl)methylene]propanohydrazide;STK963968;AKOS003756010;AK-968/41923433;2-(2,5-dichlorophenoxy)-N-[(E)-(2-methylpyrazol-3-yl)methylideneamino]propanamide;Row162312	340.049381	2.12738	both	mcescaf	pluskal_nencka_mce_5001_L17_id
ZEMGHTNDLJHOHA-UHFFFAOYSA-N	ZEMGHTNDLJHOHA	COc1ccc(N2C(=O)C(OCc3ccccc3)C2C2=C(C)CC3C2C3(C)C)cc1	COc1ccc(N2C(=O)C(OCc3ccccc3)C2C2=C(C)CC3C2C3(C)C)cc1	Row231796	Row231796	403.214744	4.090470000000003	positive	mcescaf	pluskal_nencka_mce_5001_L17_id
CFWMSAZVDHMJPT-UHFFFAOYSA-N	CFWMSAZVDHMJPT	COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1	COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1	N-(cyclopropylmethyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide	N-(cyclopropylmethyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide;1396680-43-5;N-(cyclopropylmethyl)-1-(2-hydroxy-2-(2-methoxyphenyl)ethyl)-1H-1,2,3-triazole-4-carboxamide;N-(cyclopropylmethyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide;CHEMBL3439933;MFCD22619449;AKOS024541977;BS-11157;CS-0337423;VU0539338-1;F6240-2395	316.153541	0.5882699999999998	positive	mcescaf	pluskal_nencka_mce_5001_L18_id
XFJFBAXXCRTJSM-UHFFFAOYSA-N	XFJFBAXXCRTJSM	CCCCOC(=O)c1cc2c(cc1)C(=O)N(C1CCCCC1)C2=O	CCCCOC(=O)c1cc2c(cc1)C(=O)N(C1CCCCC1)C2=O	butyl 2-cyclohexyl-1,3-dioxoisoindoline-5-carboxylate	butyl 2-cyclohexyl-1,3-dioxoisoindoline-5-carboxylate;butyl 2-cyclohexyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate;AK-918/11424133;butyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate;STK247316;AKOS001677962;SR-01000494049;SR-01000494049-1;Row144397	329.162708	3.408070000000002	missing	mcescaf	pluskal_nencka_mce_5001_L18_id
IBIVMVYONZXLHC-UHFFFAOYSA-N	IBIVMVYONZXLHC	CS(=O)(=O)c1c2CCCCCc2cc(-c2nc(S(C)(=O)=O)c3CCCCCc3c2)n1	CS(=O)(=O)c1c2CCCCCc2cc(-c2nc(S(C)(=O)=O)c3CCCCCc3c2)n1	3,3'-[1-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine]	3,3'-[1-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine];Oprea1_193372;AKOS004902651;1-methylsulfonyl-3-(1-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine;AO-040/14902006;Row195069	448.149049	2.673520000000001	positive	mcescaf	pluskal_nencka_mce_5001_L18_id
RDWUEDLTTMOXHA-UHFFFAOYSA-N	RDWUEDLTTMOXHA	CCOC(=O)C(N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O	CCOC(=O)C(N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O	ethyl (5-iodo-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)(2-oxo-1-pyrrolidinyl)acetate	ethyl (5-iodo-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)(2-oxo-1-pyrrolidinyl)acetate;AE-848/34326043;ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate;Row109069	406.997819	1.6250799999999996	negative	mcescaf	pluskal_nencka_mce_5001_L18_id
NMLVBKGEAXGDTR-UHFFFAOYSA-N	NMLVBKGEAXGDTR	CC(NS(C)(=O)=O)c1nnc2CN=C(c3ccccc3Cl)c3c(ccc(Br)c3)-n21	CC(NS(C)(=O)=O)c1nnc2CN=C(c3ccccc3Cl)c3c(ccc(Br)c3)-n21	N-{1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl}methanesulfonamide	N-{1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl}methanesulfonamide;N-[1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]methanesulfonamide;Oprea1_002893;MLS001179207;HMS2781C23;SMR000475945;AE-641/30155036;Row107287	492.997486	3.2355500000000017	both	mcescaf	pluskal_nencka_mce_5001_L18_id
MZDKGSOKDTXGHB-UHFFFAOYSA-N	MZDKGSOKDTXGHB	COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C	COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C	AKOS040696080	AKOS040696080;Row67811	322.142976	1.18904	positive	mcescaf	pluskal_nencka_mce_5001_L18_id
QRBDELMREOJIET-UHFFFAOYSA-N	QRBDELMREOJIET	Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O	Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O	3-{1,4-DIOXA-8-AZASPIRO[4.5]DECANE-8-CARBONYL}-6-METHYL-4H,5H,6H,7H-[1,2]THIAZOLO[4,3-D]PYRIMIDINE-5,7-DIONE	3-{1,4-DIOXA-8-AZASPIRO[4.5]DECANE-8-CARBONYL}-6-METHYL-4H,5H,6H,7H-[1,2]THIAZOLO[4,3-D]PYRIMIDINE-5,7-DIONE;HMS3562B09;AKOS021817154	352.084141	0.97905	both	mcescaf	pluskal_nencka_mce_5001_L18_id
UGGDNUMIKUSFSO-UHFFFAOYSA-N	UGGDNUMIKUSFSO	COc1c(OC)cc(C2CC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1	COc1c(OC)cc(C2CC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1	4-(3,4-dimethoxyphenyl)-1,7,7-trimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione	4-(3,4-dimethoxyphenyl)-1,7,7-trimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione;4-(3,4-dimethoxyphenyl)-1,7,7-trimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione;131447-68-2;Oprea1_856911;STL525815;AKOS024350461;AI-559/36942017;4-(3,4-dimethoxyphenyl)-1,7,7-trimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione;Row139670	343.178358	2.3131699999999995	positive	mcescaf	pluskal_nencka_mce_5001_L18_id
OURSAWKYEGMNPI-UHFFFAOYSA-N	OURSAWKYEGMNPI	Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1	Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1	6-amino-N-phenyl[1,3]dioxolo[4,5-g]quinoline-7-carboxamide	6-amino-N-phenyl[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;131336-38-4;6-amino-N-phenyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;OURSAWKYEGMNPI-UHFFFAOYSA-N;Oprea1_171601;STK136320;AKOS003277905;CS-0324563;AG-205/41905179;SR-01000539433;SR-01000539433-1;6-Amino-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid phenylamide	307.095691	0.6288299999999996	both	mcescaf	pluskal_nencka_mce_5001_L19_id
YKNONUSNUKSRRK-UHFFFAOYSA-N	YKNONUSNUKSRRK	Cc1cc(-c2n[nH]c(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)c2)c(C)cc1	Cc1cc(-c2n[nH]c(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)c2)c(C)cc1	AKOS025326194	AKOS025326194;F6523-0864;Row88582	444.26376	2.980670000000001	both	mcescaf	pluskal_nencka_mce_5001_L19_id
KUQNYAUTIWQAKY-MRXNPFEDSA-N	KUQNYAUTIWQAKY	O=C1c2ccccc2C(=O)N1CC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1	O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1	446292-08-6	"446292-08-6;(S)-2-((2-Oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)isoindoline-1,3-dione;2-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-1H-isoindole-1,3(2H)-dione;2XRK8YBC47;Rivaroxaban Impurity 9;4-[4-[(5S)-5-Phthalimidomethyl-2-oxo-3-oxazolidinyl]phenyl]-3-morpholinone;1H-Isoindole-1,3(2H)-dione, 2-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-;2-({(5S)-2-Oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)-1H-isoindole-1,3(2H)-dione;2-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;1H-Isoindole-1,3(2H)-dione, 2-(((5S)-2-oxo-3-(4-(3-oxo-4-morpholinyl)phenyl)-5-oxazolidinyl)methyl)-;MFCD11977665;KUQNYAUTIWQAKY-MRXNPFEDSA-N;""1H-Isoindole-1,3(2H)-dione, 2-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-; 2-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-1H-isoindole-1,3(2H)-dione; Rivaroxaban Impurity G"";2-([(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-1H-isoindole-1,3(2H)-dione;2-({(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-1H-isoindole-1,3(2H)-dione;UNII-2XRK8YBC47;EC 610-201-0;SCHEMBL78772;AMY1795;DTXSID10470679;C22H19N3O6;CS-M0563;AKOS015999673;2-(((5S)-2-Oxo-3-(4-(3-oxo-4-morpholinyl)phenyl)-1,3-oxazolidin-5-yl)methyl)-lh isoindole-1,3(2H)-dione;AC-25868;DS-18301;RIVAROXABAN IMPURITY G [EP IMPURITY];A15574;F11545;(S)-2 ((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)isoindoline-1,3-dione;(S)-2((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)isoindoline-1,3-dione;(S)-2-((2-oxo-3-(4-(3-oxo-morpholino)phenyl)oxazolidin-5-yl)methyl)isoindoline-1,3-dione;(S)-2-((2-Oxo-3-(4-(3-oxomorpholino)phenyl)-oxazolidin-5-yl)methyl)isoindoline-1,3-dione;""(R)-2-((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)isoindoline-1,3-dione;(S)-2-((2-Oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)isoindoline-1,3-dione"";(S)-2-((2-oxo-3-(4-(3-oxomorpholino) phenyl) oxazolidin-5-yl)methyl)isoindoline-1,3-dione;(S)-2-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)-1H-isoindole-1,3(2H)-dione;2-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1, 3-oxazolidin-5-yl}methyl)-1H-isoindole-1,3(2H)-dione"	421.127385	0.8005599999999997	positive	mcescaf	pluskal_nencka_mce_5001_L19_id
HWTARYSBOFGSPG-UHFFFAOYSA-N	HWTARYSBOFGSPG	CNC(=O)c1nccc(C(=O)c2cc3c(cc2)nc(Nc2ccc(Cl)cc2)[nH]3)c1	CNC(=O)c1nccc(C(=O)c2cc3c(cc2)nc(Nc2ccc(Cl)cc2)[nH]3)c1	4-{2-[(4-CHLOROPHENYL)AMINO]-1H-1,3-BENZODIAZOLE-5-CARBONYL}-N-METHYLPYRIDINE-2-CARBOXAMIDE	4-{2-[(4-CHLOROPHENYL)AMINO]-1H-1,3-BENZODIAZOLE-5-CARBONYL}-N-METHYLPYRIDINE-2-CARBOXAMIDE;AKOS021824135	405.099252	2.59173	both	mcescaf	pluskal_nencka_mce_5001_L19_id
WKGNBYVLCQOPIG-UHFFFAOYSA-N	WKGNBYVLCQOPIG	COc1c(OC)cc2C3=CC(=O)C(CC(C)C)CN3CCc2c1	COc1c(OC)cc2C3=CC(=O)C(CC(C)C)CN3CCc2c1	100322-43-8	100322-43-8;3-Isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-2H-pyrido[2,1-a]isoquinolin-2-one;9,10-dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydrobenzo[a]quinolizin-2-one;2H-Benzo[a]quinolizin-2-one,3,4,6,7-tetrahydro-9,10-dimethoxy-3-(2-methylpropyl)-;CS-0114646;E81427	315.183444	2.11356	positive	mcescaf	pluskal_nencka_mce_5001_L19_id
CEDNQGKJSNBQPS-RXMQYKEDSA-N	CEDNQGKJSNBQPS	CC(CO)Nc1ncc(Cl)c(I)c1	C[C@H](CO)Nc1ncc(Cl)c(I)c1	1799412-23-9	1799412-23-9;(R)-2-((5-Chloro-4-iodopyridin-2-yl)amino)propan-1-ol;1-Propanol, 2-[(5-chloro-4-iodo-2-pyridinyl)amino]-, (2R)-;(2R)-2-[(5-CHLORO-4-IODOPYRIDIN-2-YL)AMINO]PROPAN-1-OL;C8H10ClIN2O;(R)-2-(5-chloro-4-iodopyridin-2-ylamino)propan-1-ol;AKOS025287330;AM86009;DS-9529;CS-0095514;F14374	311.952639	1.75169	both	mcescaf	pluskal_nencka_mce_5001_L19_id
BGPKQLWFGOEUHT-UHFFFAOYSA-N	BGPKQLWFGOEUHT	O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1	O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1	3-[2-(4-BROMOPHENYL)IMIDAZO[1,2-A]PYRIDIN-3-YL]-N-[(PYRIDIN-3-YL)METHYL]PROPANAMIDE	3-[2-(4-BROMOPHENYL)IMIDAZO[1,2-A]PYRIDIN-3-YL]-N-[(PYRIDIN-3-YL)METHYL]PROPANAMIDE;AKOS021944166	434.074223	3.704150000000002	both	mcescaf	pluskal_nencka_mce_5001_L19_id
ZUBWSTBDSOTOEB-UHFFFAOYSA-N	ZUBWSTBDSOTOEB	CCCCCC(=O)NN=C1CCN(Cc2ccccc2)CC1	CCCCCC(=O)NN=C1CCN(Cc2ccccc2)CC1	N'-(1-benzyl-4-piperidinylidene)hexanohydrazide	N'-(1-benzyl-4-piperidinylidene)hexanohydrazide;N-[(1-benzylpiperidin-4-ylidene)amino]hexanamide;AK-968/11367532;MLS000698779;CHEMBL1466909;HMS2543G18;STK431548;AKOS003242540;SMR000227126;N'-(1-benzylpiperidin-4-ylidene)hexanehydrazide;Row148747	301.215412	3.280190000000002	missing	mcescaf	pluskal_nencka_mce_5001_L19_id
PXWGLQLFRZAOAC-UHFFFAOYSA-N	PXWGLQLFRZAOAC	O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1)C1CCC1	O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1)C1CCC1	N-[(2,4-dichlorophenyl)carbamothioyl]cyclobutanecarboxamide	N-[(2,4-dichlorophenyl)carbamothioyl]cyclobutanecarboxamide;STL063372;AKOS000497064;AN-329/42607768;N-(cyclobutylcarbonyl)-N'-(2,4-dichlorophenyl)thiourea;Row172024	302.004739	3.225890000000001	negative	mcescaf	pluskal_nencka_mce_5001_L20_id
BQZUFJRGUHBRHU-UHFFFAOYSA-N	BQZUFJRGUHBRHU	CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1	CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1	tert-butyl 4-{2-[4-(ethoxycarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine-1-carboxylate	tert-butyl 4-{2-[4-(ethoxycarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine-1-carboxylate;tert-butyl 4-{2-[4-(ethoxycarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-1-piperazinecarboxylate;STL069440;AKOS005111439;AN-329/43449422;Row175529	353.206304	0.95279	positive	mcescaf	pluskal_nencka_mce_5001_L20_id
KOQGQTKIRACNHX-UHFFFAOYSA-N	KOQGQTKIRACNHX	Cc1cc(C(=O)N2CCC(c3nn4CCCN(C)C(=O)c4c3)CC2)c(C)cc1	Cc1cc(C(=O)N2CCC(c3nn4CCCN(C)C(=O)c4c3)CC2)c(C)cc1	2-[1-(2,5-DIMETHYLBENZOYL)PIPERIDIN-4-YL]-5-METHYL-4H,5H,6H,7H,8H-PYRAZOLO[1,5-A][1,4]DIAZEPIN-4-ONE	2-[1-(2,5-DIMETHYLBENZOYL)PIPERIDIN-4-YL]-5-METHYL-4H,5H,6H,7H,8H-PYRAZOLO[1,5-A][1,4]DIAZEPIN-4-ONE;AKOS021820811	380.221226	2.721890000000001	positive	mcescaf	pluskal_nencka_mce_5001_L20_id
UNICSVRQIHVMQQ-UHFFFAOYSA-N	UNICSVRQIHVMQQ	CCOC(=O)c1ccc(COc2ccc(-c3nc4ccccc4nc3)cc2)o1	CCOC(=O)c1ccc(COc2ccc(-c3nc4ccccc4nc3)cc2)o1	ethyl 5-{[4-(2-quinoxalinyl)phenoxy]methyl}-2-furoate	ethyl 5-{[4-(2-quinoxalinyl)phenoxy]methyl}-2-furoate;ethyl 5-[(4-quinoxalin-2-ylphenoxy)methyl]furan-2-carboxylate;713110-79-3;CBKinase1_009368;CBKinase1_021768;AKOS003652081;AK-918/42979612;BRD-K56731583-001-01-1;Z57643248;Row147738	374.126657	3.2652300000000016	positive	mcescaf	pluskal_nencka_mce_5001_L20_id
PJYFSXAQWXTQDW-UHFFFAOYSA-N	PJYFSXAQWXTQDW	COc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2cscc2)cc1	COc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2cscc2)cc1	HMS3467I03	HMS3467I03;AKOS021852251;3-[(4-methoxyphenyl)sulfonyl]-7-(3-thienyl)-6,7-dihydrothieno[3,2-b]pyridin-5(4H)-one;3-(4-methoxybenzenesulfonyl)-7-(thiophen-3-yl)-4H,5H,6H,7H-thieno[3,2-b]pyridin-5-one	405.016321	2.956640000000001	positive	mcescaf	pluskal_nencka_mce_5001_L20_id
XTFUZNKOLZFZEW-UHFFFAOYSA-N	XTFUZNKOLZFZEW	CN(C)C=Nc1ccc(S(=O)(=O)c2ccc(N=CN(C)C)cc2)cc1	CN(C)C=Nc1ccc(S(=O)(=O)c2ccc(N=CN(C)C)cc2)cc1	3217-65-0	3217-65-0;N'-[4-[4-(dimethylaminomethylideneamino)phenyl]sulfonylphenyl]-N,N-dimethylmethanimidamide;N//'-[4-[4-(dimethylaminomethylideneamino)phenyl]sulfonylphenyl]-N,N-dimethylmethanimidamide;NSC88651;NCIOpen2_009889;HMS1789K01;NSC-88651;STL325249;AKOS002533247;AH-262/34230057;Z90668208;N',N'''-(sulfonyldibenzene-4,1-diyl)bis[N,N-dimethyl(imidoformamide)];N'-{4-[(4-{[(dimethylamino)methylene]amino}phenyl)sulfonyl]phenyl}-N,N-dimethylimidoformamide;N'-{4-[(4-{[(E)-(dimethylamino)methylidene]amino}phenyl)sulfonyl]phenyl}-N,N-dimethylimidoformamide;Row134856	358.146347	1.98496	missing	mcescaf	pluskal_nencka_mce_5001_L20_id
COFHWHVEFPZFCF-UHFFFAOYSA-N	COFHWHVEFPZFCF	COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1	COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1	AKOS024446965	"AKOS024446965;""""""N-[2-(2-methoxyphenoxy)ethyl]-1-oxo-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide"""""";N-[2-(2-methoxyphenoxy)ethyl]-1-oxo-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide"	379.120192	-0.100039999999998	both	mcescaf	pluskal_nencka_mce_5001_L20_id
UVNKNDUQIAJXRM-UHFFFAOYSA-N	UVNKNDUQIAJXRM	CN(C)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2c(Cl)cc(Cl)cc2)O1	CN(C)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2c(Cl)cc(Cl)cc2)O1	6-(2,4-dichlorophenyl)-N,N-dimethyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-amine	6-(2,4-dichlorophenyl)-N,N-dimethyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-amine;6-(2,4-dichlorophenyl)-N,N-dimethyl-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine;489433-32-1;UVNKNDUQIAJXRM-UHFFFAOYSA-N;STK544777;AKOS005474030;N-[6-(2,4-Dichlorophenyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-yl]-N,N-dimethylamine #;Row119607	407.002687	4.453990000000002	missing	mcescaf	pluskal_nencka_mce_5001_L20_id
VVULTDUBYGIBGW-UHFFFAOYSA-N	VVULTDUBYGIBGW	Cc1cc(CNC(=O)c2cn(CCN(C)C)c(=O)cc2)ccc1	Cc1cc(CNC(=O)c2cn(CCN(C)C)c(=O)cc2)ccc1	1-[2-(DIMETHYLAMINO)ETHYL]-N-[(3-METHYLPHENYL)METHYL]-6-OXO-1,6-DIHYDROPYRIDINE-3-CARBOXAMIDE	1-[2-(DIMETHYLAMINO)ETHYL]-N-[(3-METHYLPHENYL)METHYL]-6-OXO-1,6-DIHYDROPYRIDINE-3-CARBOXAMIDE;AKOS021809556	313.179027	2.384080000000001	both	mcescaf	pluskal_nencka_mce_5001_L21_id
BYGVBPTZOFUFQW-UHFFFAOYSA-N	BYGVBPTZOFUFQW	CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2	CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2	N-[1-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-thiophenecarboxamide	N-[1-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-thiophenecarboxamide;N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]thiophene-2-carboxamide;AN-153/41789213;Row165950	381.003426	3.1286600000000018	positive	mcescaf	pluskal_nencka_mce_5001_L21_id
QIEZTEDHUFCJPG-UHFFFAOYSA-N	QIEZTEDHUFCJPG	CCOC(=O)N1CC2CC3(C(=O)c4ccccc4)CC(C1)C2(O)O3	CCOC(=O)N1CC2CC3(C(=O)c4ccccc4)CC(C1)C2(O)O3	AN-584/43492728	AN-584/43492728;ethyl 1-benzoyl-8-hydroxy-9-oxa-5-azatricyclo[5.2.1.0~3,8~]decane-5-carboxylate;Row182902	331.141973	1.77049	missing	mcescaf	pluskal_nencka_mce_5001_L21_id
KRZPFTLDCGJNJC-HUUCEWRRSA-N	KRZPFTLDCGJNJC	CC(C)C1COC(C2(C3=NC(C(C)C)CO3)CCCCC2)=N1	CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1	1373357-00-6	1373357-00-6;(4S,4'S)-2,2'-(Cyclohexane-1,1-diyl)bis(4-isopropyl-4,5-dihydrooxazole);(4S,4'S)-2,2'-Cyclohexylidenebis[4,5-dihydro-4-isopropyloxazole];(4S)-4-propan-2-yl-2-[1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-oxazole;MFCD32671250;AKOS040767951;BS-46503;CS-0088298;E74962;(4S)-4-isopropyl-2-[1-[(4S)-4-isopropyl-4,5-dihydrooxazol-2-yl]cyclohexyl]-4,5-dihydrooxazole	306.230728	3.8435000000000032	positive	mcescaf	pluskal_nencka_mce_5001_L21_id
LSOXDQJUHUWWCK-UHFFFAOYSA-N	LSOXDQJUHUWWCK	Cc1ccc(N=C2SC(CC(=O)O)C(=O)N2C2CCCCC2)cc1	Cc1ccc(N=C2SC(CC(=O)O)C(=O)N2C2CCCCC2)cc1	2-[3-cyclohexyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid	2-[3-cyclohexyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid;{3-cyclohexyl-2-[(4-methylphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetic acid;Row122697	346.135114	3.298600000000002	both	mcescaf	pluskal_nencka_mce_5001_L21_id
JBUYSNLAPQQNNN-UHFFFAOYSA-N	JBUYSNLAPQQNNN	CC(C)c1ccc(CNCCNC(=O)c2nonc2N)cc1	CC(C)c1ccc(CNCCNC(=O)c2nonc2N)cc1	4-amino-N-{2-[(4-isopropylbenzyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide	4-amino-N-{2-[(4-isopropylbenzyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide;STK294303;AKOS000726105;4-amino-N-[2-[(4-propan-2-ylphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;AN-465/43336774;4-amino-N-(2-{[4-(propan-2-yl)benzyl]amino}ethyl)-1,2,5-oxadiazole-3-carboxamide;Row180492	303.169525	0.7500600000000006	positive	mcescaf	pluskal_nencka_mce_5001_L21_id
NQSARUMUDOHMJT-UHFFFAOYSA-N	NQSARUMUDOHMJT	O=C(NCc1ccccn1)c1c(I)cn[nH]1	O=C(NCc1ccccn1)c1c(I)cn[nH]1	4-iodo-N-(2-pyridinylmethyl)-1H-pyrazole-3-carboxamide	4-iodo-N-(2-pyridinylmethyl)-1H-pyrazole-3-carboxamide;Oprea1_789279;CHEMBL4529749;4-iodo-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide;STL395514;AKOS003753795;AK-968/15607198;4-iodo-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide;4-IODO-N-(2-PYRIDYLMETHYL)-1H-PYRAZOLE-3-CARBOXAMIDE;Row156169	327.982109	1.22988	both	mcescaf	pluskal_nencka_mce_5001_L21_id
NCFNFLIPKISSKI-UHFFFAOYSA-O	NCFNFLIPKISSKI	CN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3)N(C)C1=O	CN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3)N(C)C1=O	3-(4-Fluorophenyl)-7,9-dimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione	3-(4-Fluorophenyl)-7,9-dimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione;370575-68-1;Row68605	329.115678	-0.2487100000000002	missing	mcescaf	pluskal_nencka_mce_5001_L21_id
NTDSVWZGGPZLQJ-UHFFFAOYSA-N	NTDSVWZGGPZLQJ	Oc1cccc(C=Nc2cc(Cl)c(Br)cc2)c1	Oc1cccc(C=Nc2cc(Cl)c(Br)cc2)c1	Phenol, 3-(4-bromo-3-chlorophenyliminomethyl)-	Phenol, 3-(4-bromo-3-chlorophenyliminomethyl)-;3-[(4-bromo-3-chlorophenyl)iminomethyl]phenol;NTDSVWZGGPZLQJ-LZYBPNLTSA-N;STK024601;AKOS003616908;3-{[(4-bromo-3-chlorophenyl)imino]methyl}phenol;AN-329/11450034;3-{(E)-[(4-bromo-3-chlorophenyl)imino]methyl}phenol;3-((E)-[(4-Bromo-3-chlorophenyl)imino]methyl)phenol #;Row166704	308.955604	3.6609700000000016	missing	mcescaf	pluskal_nencka_mce_5001_L22_id
VYXMARSFKBTTGY-UHFFFAOYSA-N	VYXMARSFKBTTGY	CC(C)(C)c1ccc(CN2C(=O)CC3(CCCc4ccccc43)C2=O)cc1	CC(C)(C)c1ccc(CN2C(=O)CC3(CCCc4ccccc43)C2=O)cc1	1-(4-tert-butylbenzyl)-1',2',3',4'-tetrahydrospiro[pyrrolidine-3,1'-naphthalene]-2,5-dione	1-(4-tert-butylbenzyl)-1',2',3',4'-tetrahydrospiro[pyrrolidine-3,1'-naphthalene]-2,5-dione;1'-[(4-tert-butylphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione;AP-836/41220134;Row220949	361.204179	4.298460000000004	missing	mcescaf	pluskal_nencka_mce_5001_L22_id
FHMDGAHIAMZTQB-UHFFFAOYSA-N	FHMDGAHIAMZTQB	O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2	O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2	6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-4H,7H-[1,3]thiazino[2,3-b]quinazoline-4,7-dione	6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-4H,7H-[1,3]thiazino[2,3-b]quinazoline-4,7-dione;SMR000114025;MLS000548992;CHEMBL1407800;HMS2386A07;STL091269;AKOS002663588;AKOS016043128;6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione;AF-399/37411028;Row111507	346.054276	3.668590000000002	positive	mcescaf	pluskal_nencka_mce_5001_L22_id
RJMOLQXQAHVQER-UHFFFAOYSA-N	RJMOLQXQAHVQER	O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	4-chloro-N-(2-{[(4-chlorophenyl)sulfonyl]amino}cyclohexyl)benzenesulfonamide	4-chloro-N-(2-{[(4-chlorophenyl)sulfonyl]amino}cyclohexyl)benzenesulfonamide;STK053296;4-chloro-N-[2-[(4-chlorophenyl)sulfonylamino]cyclohexyl]benzenesulfonamide;AKOS000490510;AKOS022086065;AN-329/40826223;N,N'-cyclohexane-1,2-diylbis(4-chlorobenzenesulfonamide);Row169104	462.024154	3.3453800000000022	both	mcescaf	pluskal_nencka_mce_5001_L22_id
QNNIFMRLCUTPNQ-UHFFFAOYSA-N	QNNIFMRLCUTPNQ	CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1	CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1	(2,6-dimethylpiperidin-1-yl)[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone	(2,6-dimethylpiperidin-1-yl)[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;STK332386;AKOS000561240;AKOS022064906;(2,6-dimethylpiperidin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;AG-690/11961014;2-[(2,6-dimethyl-1-piperidinyl)carbonyl]-5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;Row125808	392.146011	3.707550000000002	positive	mcescaf	pluskal_nencka_mce_5001_L22_id
WLNSNZAFLJNLGK-SRZZPIQSSA-N	WLNSNZAFLJNLGK	Cc1ccc(C=Nc2c(C(N)=O)c(C)c(Cc3ccccc3)s2)o1	Cc1ccc(/C=N/c2c(C(N)=O)c(C)c(Cc3ccccc3)s2)o1	5-benzyl-4-methyl-2-{[(5-methyl-2-furyl)methylene]amino}-3-thiophenecarboxamide	5-benzyl-4-methyl-2-{[(5-methyl-2-furyl)methylene]amino}-3-thiophenecarboxamide;MLS000703068;CHEMBL1972760;STK028263;AKOS000486226;5-benzyl-4-methyl-2-[(E)-(5-methylfuran-2-yl)methylideneamino]thiophene-3-carboxamide;SMR000228664;AN-329/40352713;5-benzyl-4-methyl-2-{[(E)-(5-methylfuran-2-yl)methylidene]amino}thiophene-3-carboxamide;Row168435	338.108899	3.689370000000002	missing	mcescaf	pluskal_nencka_mce_5001_L22_id
MLYWVWAFYGERKA-UHFFFAOYSA-N	MLYWVWAFYGERKA	COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12	COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12	5-[(3-METHOXYPROPYL)AMINO]-N,N,3-TRIMETHYL-6-(3-METHYLPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-2-CARBOXAMIDE	5-[(3-METHOXYPROPYL)AMINO]-N,N,3-TRIMETHYL-6-(3-METHYLPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-2-CARBOXAMIDE;AKOS021810024	386.177647	2.690870000000001	positive	mcescaf	pluskal_nencka_mce_5001_L22_id
OVFLJEGEBIERLY-UHFFFAOYSA-N	OVFLJEGEBIERLY	COc1cccc(-n2nc3c(=O)n(CC(=O)c4ccc(Br)cc4)nc(C)c3c2C)c1	COc1cccc(-n2nc3c(=O)n(CC(=O)c4ccc(Br)cc4)nc(C)c3c2C)c1	6-[2-(4-bromophenyl)-2-oxoethyl]-2-(3-methoxyphenyl)-3,4-dimethyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one	6-[2-(4-bromophenyl)-2-oxoethyl]-2-(3-methoxyphenyl)-3,4-dimethyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one;AO-476/43250061;6-[2-(4-bromophenyl)-2-oxoethyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one;Row204180	466.064053	3.5079600000000024	positive	mcescaf	pluskal_nencka_mce_5001_L22_id
WCSZNZFRPAUIAK-UHFFFAOYSA-N	WCSZNZFRPAUIAK	c1ccc2OC(c3nn4c(C5COc6ccccc6O5)nnc4s3)COc2c1	c1ccc2OC(c3nn4c(C5COc6ccccc6O5)nnc4s3)COc2c1	3,6-di(2,3-dihydro-1,4-benzodioxin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	3,6-di(2,3-dihydro-1,4-benzodioxin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3,6-bis(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;825605-38-7;STK824306;AKOS001851509;AKOS022044577;CCG-144657;AO-365/43113416;BIS(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE;Row199226	394.073576	1.0375299999999998	both	mcescaf	pluskal_nencka_mce_5001_M3_id
TUGUXQNVLOXFJW-UHFFFAOYSA-N	TUGUXQNVLOXFJW	CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(NC(=O)c1cccs1)C(F)(F)F	CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(NC(=O)c1cccs1)C(F)(F)F	575461-32-4	575461-32-4;N-[6,6-dimethyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]thiophene-2-carboxamide;N-[6,6-dimethyl-2,4-dioxo-1-(tetrahydrofuran-2-ylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]thiophene-2-carboxamide;STK845484;AKOS001719120;AKOS022009958;AG-389/41867984;N-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-2-thiophenecarboxamide;Row119624	456.133063	3.3886900000000013	positive	mcescaf	pluskal_nencka_mce_5001_M3_id
VJQKCZDDMUESAS-UHFFFAOYSA-N	VJQKCZDDMUESAS	CCCN(CCC)Cc1ccc(CNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)o1	CCCN(CCC)Cc1ccc(CNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)o1	N-({5-[(DIPROPYLAMINO)METHYL]FURAN-2-YL}METHYL)-1-[5-(2-OXOPYRROLIDIN-1-YL)-1,3,4-THIADIAZOL-2-YL]PIPERIDINE-3-CARBOXAMIDE	N-({5-[(DIPROPYLAMINO)METHYL]FURAN-2-YL}METHYL)-1-[5-(2-OXOPYRROLIDIN-1-YL)-1,3,4-THIADIAZOL-2-YL]PIPERIDINE-3-CARBOXAMIDE;AKOS002040865;AKOS021782206	488.25696	2.54206	positive	mcescaf	pluskal_nencka_mce_5001_M3_id
KLJSORZWTXYZIQ-UHFFFAOYSA-N	KLJSORZWTXYZIQ	CCOC(=O)c1c(CN2C(=O)c3ccccc3C2=O)oc2cc(Br)c(OC)cc12	CCOC(=O)c1c(CN2C(=O)c3ccccc3C2=O)oc2cc(Br)c(OC)cc12	ethyl 6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methoxy-1-benzofuran-3-carboxylate	ethyl 6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methoxy-1-benzofuran-3-carboxylate;ethyl 6-bromo-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-5-methoxy-1-benzofuran-3-carboxylate;Row134925	457.016099	3.067130000000001	missing	mcescaf	pluskal_nencka_mce_5001_M3_id
DMXGFDSGVSISBY-UHFFFAOYSA-N	DMXGFDSGVSISBY	CN1CCN(S(=O)(=O)c2cc(Br)c(Cl)nc2)CC1	CN1CCN(S(=O)(=O)c2cc(Br)c(Cl)nc2)CC1	1-[(5-bromo-6-chloropyridin-3-yl)sulfonyl]-4-methylpiperazine	1-[(5-bromo-6-chloropyridin-3-yl)sulfonyl]-4-methylpiperazine;247583-86-4;1-(5-bromo-6-chloropyridin-3-yl)sulfonyl-4-methylpiperazine;MLS000580299;DMXGFDSGVSISBY-UHFFFAOYSA-N;SCHEMBL3581112;CHEMBL1447176;HMS2563M18;1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine;STL346026;AKOS002729365;SMR000220480;AF-399/42309866;1-(5-Bromo-6-chloro-pyridine-3-sulfonyl)-4-methyl-piperazine;Row113469	352.960037	1.32559	positive	mcescaf	pluskal_nencka_mce_5001_M3_id
ZLYAMGJUYQSAMU-UHFFFAOYSA-N	ZLYAMGJUYQSAMU	COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC	COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC	2-amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one	2-amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one;364380-99-4;2-amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one;2-amino-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one;Oprea1_178675;Oprea1_850966;MLS000067566;CHEMBL1339481;HMS2391I10;MFCD02375523;STK044051;2-Amino-7-(3,4,5-trimethoxy-phenyl)-7,8-dihydro-6H-quinazolin-5-one;AKOS002291578;AKOS016042258;LS-05360;SMR000115876;CS-0314848;SR-01000473349;SR-01000473349-1	329.137556	0.0653300000000007	positive	mcescaf	pluskal_nencka_mce_5001_M3_id
IDDPKRSSTVSFQB-UHFFFAOYSA-N	IDDPKRSSTVSFQB	CC(C)(C)N1C(=O)N=C(c2ccccc2)c2ccccc2[S+]1[O-]	CC(C)(C)N1C(=O)N=C(c2ccccc2)c2ccccc2[S+]1[O-]	2-tert-butyl-1-oxo-5-phenyl-1lambda4,2,4-benzothiadiazepin-3-one	2-tert-butyl-1-oxo-5-phenyl-1lambda4,2,4-benzothiadiazepin-3-one;2-tert-butyl-5-phenyl-1,2,4-benzothiadiazepin-3(2H)-one 1-oxide;Row220960	326.108899	3.563270000000002	missing	mcescaf	pluskal_nencka_mce_5001_M3_id
HUVOMLJWPASEPZ-NUGSKGIGSA-N	HUVOMLJWPASEPZ	COc1c(OCc2ccccc2C#N)c(I)cc(C=Nn2cnnc2)c1	COc1c(OCc2ccccc2C#N)c(I)cc(/C=N/n2cnnc2)c1	2-({2-iodo-6-methoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenoxy}methyl)benzonitrile	2-({2-iodo-6-methoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenoxy}methyl)benzonitrile;STK067848;AKOS003218424;2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile;AB00103522-01;AO-299/14934015;2-({2-iodo-6-methoxy-4-[(4H-1,2,4-triazol-4-ylimino)methyl]phenoxy}methyl)benzonitrile;Row198342	459.019223	2.13523	both	mcescaf	pluskal_nencka_mce_5001_M3_id
WLCDWHOAVKKKDI-UHFFFAOYSA-N	WLCDWHOAVKKKDI	COC(=O)c1csc(NC(=O)C(C)(C)C)c1SCc1ccccc1	COC(=O)c1csc(NC(=O)C(C)(C)C)c1SCc1ccccc1	methyl 4-(benzylsulfanyl)-5-[(2,2-dimethylpropanoyl)amino]-3-thiophenecarboxylate	methyl 4-(benzylsulfanyl)-5-[(2,2-dimethylpropanoyl)amino]-3-thiophenecarboxylate;methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate;AP-836/41220331;Row220998	363.096286	4.213560000000003	positive	mcescaf	pluskal_nencka_mce_5001_M4_id
JBPMMIZVSMMQRM-UHFFFAOYSA-N	JBPMMIZVSMMQRM	COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1	COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1	2-(2-methoxyphenyl)-5-methyl-3-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazolidin-4-one	2-(2-methoxyphenyl)-5-methyl-3-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazolidin-4-one;AR-685/43384703;Row233376	320.06532	2.674780000000001	missing	mcescaf	pluskal_nencka_mce_5001_M4_id
GTFGMFHOVANJCE-UHFFFAOYSA-N	GTFGMFHOVANJCE	CCOC(=O)C(CC)c1c(C#N)c(=O)n2CCC3(OCCO3)c2c1	CCOC(=O)C(CC)c1c(C#N)c(=O)n2CCC3(OCCO3)c2c1	NSC629281	NSC629281;58610-66-5;MLS003389096;Ethyl 2-(6-cyano-5-oxo-2,3-dihydro-5H-spiro[indolizine-1,2'-[1,3]dioxolan]-7-yl)butanoate;ethyl 2-(6'-cyano-5'-oxo-2',3'-dihydro-5'h-spiro[1,3-dioxolane-2,1'-indolizin]-7'-yl)butanoate;SCHEMBL21593811;DTXSID401117581;NSC-629281;ethyl 2-(6'-cyano-5'-oxospiro[1,3-dioxolane-2,1'-2,3-dihydroindolizine]-7'-yl)butanoate;SMR002048792;WS-00757;CS-0130178;E71020;ethyl 2-(6'-cyano-5'-oxo-spiro[1,3-dioxolane-2,1'-2,3-dihydroindolizine]-7'-yl)butanoate;Ethyl 2-(6-cyano-5-oxo-2,3-dihydro-5H-spiro[indolizine-1,2-[1,3]dioxolan]-7-yl)butanoate;ETHYL 2-(6-CYANO-5-OXO-3,5-DIHYDRO-2H-SPIRO[[1,3]DIOXOLANE-2,1-INDOLIZIN]-7-YL)BUTANOATE;Ethyl 6'-cyano-alpha-ethyl-2',3'-dihydro-5'-oxospiro[1,3-dioxolane-2,1'(5'H)-indolizine]-7'-acetate;Spiro[1,3-dioxolane-2,1'(5'H)-indolizine]-7'-acetic acid, 6'-cyano-.alpha.-ethyl-2',3'-dihydro-5'-oxo-, ethyl ester	332.137222	2.11574	positive	mcescaf	pluskal_nencka_mce_5001_M4_id
NJBYUTOWPHROOF-UHFFFAOYSA-N	NJBYUTOWPHROOF	CC(C)c1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1	CC(C)c1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1	N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide	N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide;N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide;N-[5-(PROPAN-2-YL)-1,3,4-THIADIAZOL-2-YL]-2-{5H-[1,2,4]TRIAZINO[5,6-B]INDOL-3-YLSULFANYL}ACETAMIDE;CBMicro_037374;Oprea1_262029;Oprea1_482838;STK720004;AKOS000559359;CCG-105966;N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide;BIM-0037213.P001;AB00100800-01;AJ-326/33886021;Row142098	385.07795	1.81163	both	mcescaf	pluskal_nencka_mce_5001_M4_id
HWGRHMFJDDVHNR-UHFFFAOYSA-N	HWGRHMFJDDVHNR	Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NC3CCN(C)CC3)c2cc1	Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NC3CCN(C)CC3)c2cc1	2-METHYL-N-(1-METHYLPIPERIDIN-4-YL)-7-(2-METHYLPROPANAMIDO)QUINOLINE-5-CARBOXAMIDE	2-METHYL-N-(1-METHYLPIPERIDIN-4-YL)-7-(2-METHYLPROPANAMIDO)QUINOLINE-5-CARBOXAMIDE;AKOS021921482	368.221226	2.04327	both	mcescaf	pluskal_nencka_mce_5001_M4_id
HVELZGXJEVCSAE-UHFFFAOYSA-N	HVELZGXJEVCSAE	COc1c(C)c(C)c(S(=O)(=O)n2cnc3ccccc32)cc1C	COc1c(C)c(C)c(S(=O)(=O)n2cnc3ccccc32)cc1C	AKOS025118082	AKOS025118082;AP-263/43418710;Z1982494975;4-(1H-benzimidazol-1-ylsulfonyl)-2,3,6-trimethylphenyl methyl ether;Row215842	330.103813	2.04419	missing	mcescaf	pluskal_nencka_mce_5001_M4_id
OOGNDSXSWDSASE-QQTULTPQSA-N	OOGNDSXSWDSASE	CC1CCCCC1=NNC(=O)CC(NC(=O)c1ccccc1)c1ccccc1	CC1CCCC/C1=N/NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1	AE-848/32951021	AE-848/32951021;N-{3-[2-(2-methylcyclohexylidene)hydrazino]-3-oxo-1-phenylpropyl}benzamide;Row108855	377.210327	4.120680000000003	missing	mcescaf	pluskal_nencka_mce_5001_M4_id
TUSJZRCNHFPQIR-UHFFFAOYSA-N	TUSJZRCNHFPQIR	CCCCN(CCCC)S(=O)(=O)c1c2ncccc2ccc1	CCCCN(CCCC)S(=O)(=O)c1c2ncccc2ccc1	N,N-dibutyl-8-quinolinesulfonamide	N,N-dibutyl-8-quinolinesulfonamide;N,N-dibutylquinoline-8-sulfonamide;AKOS003835193;AQ-390/11844652;Row230269	320.155849	3.289270000000002	positive	mcescaf	pluskal_nencka_mce_5001_M4_id
ONHJJXVRUHDOCM-UHFFFAOYSA-N	ONHJJXVRUHDOCM	Cc1c(C(=O)N2CCCOC23CCCCC3)oc2c1cc(F)cc2	Cc1c(C(=O)N2CCCOC23CCCCC3)oc2c1cc(F)cc2	5-[(5-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-1-oxa-5-azaspiro[5.5]undecane	5-[(5-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-1-oxa-5-azaspiro[5.5]undecane;1010874-06-2;STK645533;AKOS005576406;(5-fluoro-3-methyl-1-benzofuran-2-yl)(1-oxa-5-azaspiro[5.5]undec-5-yl)methanone;Row235204	331.158372	3.865380000000004	missing	mcescaf	pluskal_nencka_mce_5001_M5_id
ZODWBVWZFCNLDY-UHFFFAOYSA-N	ZODWBVWZFCNLDY	CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12	CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12	N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide	N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide;850916-71-1;N-(2-((2-(4-fluorophenyl)-1H-indol-3-yl)thio)ethyl)acetamide;N-(2-{[2-(4-FLUOROPHENYL)-1H-INDOL-3-YL]SULFANYL}ETHYL)ACETAMIDE;SCHEMBL24099130;AKOS001779641;EU-0089202;F0582-0354;Row88898	328.104562	3.285750000000002	both	mcescaf	pluskal_nencka_mce_5001_M5_id
HPKJUEHPWQJMMV-UHFFFAOYSA-N	HPKJUEHPWQJMMV	COCCn1c(C(=O)N2CCC(Oc3nccs3)C2)cc2c1nc1ccccn1c2=O	COCCn1c(C(=O)N2CCC(Oc3nccs3)C2)cc2c1nc1ccccn1c2=O	2200187-52-4	2200187-52-4;6-(2-methoxyethyl)-5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.0^{3,7}]trideca-3(7),4,8,10,12-pentaen-2-one;1-(2-methoxyethyl)-2-(3-(thiazol-2-yloxy)pyrrolidine-1-carbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one;AKOS032691755;F6471-3184;6-(2-methoxyethyl)-5-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one;Row68586	439.131425	1.78574	positive	mcescaf	pluskal_nencka_mce_5001_M5_id
UAADRCDASGTCAF-UHFFFAOYSA-N	UAADRCDASGTCAF	CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N	CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N	HMS1634F22	HMS1634F22;4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile;MFCD08568148;AKOS001884236;4-(dipropylamino)-2-(methylthio)-6-phenylpyrimidine-5-carbonitrile;4-(DIPROPYLAMINO)-2-(METHYLSULFANYL)-6-PHENYLPYRIMIDINE-5-CARBONITRILE;Row235012	326.156518	3.4402300000000023	positive	mcescaf	pluskal_nencka_mce_5001_M5_id
ZOBYBACEALCILX-UHFFFAOYSA-N	ZOBYBACEALCILX	COC(=O)CC1c2c(NC(=O)N1c1c(OC)ccc(C(F)(F)F)c1)c(F)ccc2	COC(=O)CC1c2c(NC(=O)N1c1c(OC)ccc(C(F)(F)F)c1)c(F)ccc2	917389-21-0	917389-21-0;Methyl 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate;4-Quinazolineacetic acid, 8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-, methyl ester;SV7PXZ9T3K;SCHEMBL8746748;CS-M2410;AKOS037650396;CS-14745;C12718;4-Quinazolineacetic acid,8-fluoro-1,2,3,4-tetrahydro-3-[2-Methoxy-5-(trifluoroMethyl)phenyl]-2-oxo-,Methyl ester;methyl {8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl}acetate;methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,4-dihydroquinazolin-4-yl]acetate;Methyl 8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-4-quinazolineacetate;methyl{8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl}acetate;Methyl2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate	412.10462	3.176350000000002	positive	mcescaf	pluskal_nencka_mce_5001_M5_id
NNYVHGAEKIMTND-UHFFFAOYSA-N	NNYVHGAEKIMTND	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CC(C)CCC4=O)cc2)CC3)cc1	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CC(C)CCC4=O)cc2)CC3)cc1	1686149-74-5	1686149-74-5;1-(4-methoxyphenyl)-6-(4-(5-methyl-2-oxopiperidin-1-yl)phenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide;Bms-589154);1-(4-Methoxyphenyl)-6-[4-(5-methyl-2-oxopiperidin-1-yl)phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide;CS-M2780;F19386;A900736;Z3486184079	473.206304	1.3678300000000003	positive	mcescaf	pluskal_nencka_mce_5001_M5_id
IJRZSSYHHCGXMC-UHFFFAOYSA-N	IJRZSSYHHCGXMC	CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2	CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2	718632-47-4	718632-47-4;5-tert-butyl 1-ethyl 3-amino-6,6-dimethylpyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate;5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylate;5-tert-Butyl 1-ethyl 3-amino-6,6-dimethylpyrrolo-[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate;5-tert-Butyl 1-ethyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate;Pyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid, 3-amino-4,6-dihydro-6,6-dimethyl-, 5-(1,1-dimethylethyl) 1-ethyl ester;SCHEMBL596325;AMY9041;DTXSID50722548;IJRZSSYHHCGXMC-UHFFFAOYSA-N;BCP14818;CS-M2485;AKOS027420907;s11036;3-Amino-6,6-dimethyl-4,6-dihydro-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid 5-tert-butyl ester 1-ethyl ester;CS-13435;A854156;5-tert-butyl1-ethyl3-amino-6,6-dimethylpyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate;Pyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid,3-aMino-4,6-dihydro-6,6-diMethyl-,5-(1,1-diMethylethyl) 1-ethyl ester;2444880-17-3;5-(tert-Butyl) 1-ethyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate hydrochloride;CS-M3692;AKOS037651748;CS-17281;E82962;5-tert-butyl 1-ethyl 3-amino-6,6-dimethyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylate hydrochloride	324.179755	1.96567	positive	mcescaf	pluskal_nencka_mce_5001_M5_id
LPPRPUJPNUYIKH-UHFFFAOYSA-N	LPPRPUJPNUYIKH	COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C	COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C	923289-21-8	"923289-21-8;2-(4-ISOPROPYLTHIAZOL-2-YL)-7-METHOXY-8-METHYLQUINOLIN-4-OL;4-Quinolinol, 7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;4-Hydroxy-2-(4-isopropyl-2-thiazolyl)-7-methoxy-8-methylquinoline;4-Quinolinol,7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-;4-quinolinol,7-methoxy-8-methyl-2-(4-(1-methylethyl)-2-thiazolyl)-;SCHEMBL313693;DTXSID10693886;LPPRPUJPNUYIKH-UHFFFAOYSA-N;BCP13817;CS-B0014;4-hydroxy-2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinoline;FD7118;MFCD11042287;8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]-7-(methyloxy)-4-quinolinol;AKOS015904550;AC-25669;CS-13196;SY060355;AM20120660;FT-0688435;A844199;A1-01691;2-(4-isopropylthiazol-2-yl)-4-hydroxy-7-methoxy-8-methyl-quinoline;4-hydroxy-2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methylquinoline;2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4(1H)-quinolinone;7-Methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4(1H)-one;""2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-1H-quinolin-4-one;2-(4-Isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-ol"""	314.108899	3.611640000000002	both	mcescaf	pluskal_nencka_mce_5001_M5_id
HWFZJVKCYBZMEL-SDBXPKJASA-N	HWFZJVKCYBZMEL	COC(=O)C(C)C(c1cc(O)c(I)cc1)C1CC1	COC(=O)[C@@H](C)[C@H](c1cc(O)c(I)cc1)C1CC1	methyl (2S,3R)-3-cyclopropyl-3-(3-hydroxy-4-iodophenyl)-2-methylpropanoate	methyl (2S,3R)-3-cyclopropyl-3-(3-hydroxy-4-iodophenyl)-2-methylpropanoate;1623144-99-9;CS-WAA0012;SCHEMBL15973202;HWFZJVKCYBZMEL-SDBXPKJASA-N;YPC14499;AKOS037651784;CS-17409;CS-0035394;D72274;(2S,3R)-Methyl 3-cyclopropyl-3-(3-hydroxy-4-iodophenyl)-2-methylpropanoate	360.022242	2.7823800000000007	negative	mcescaf	pluskal_nencka_mce_5001_M6_id
KUSQIGJETSHUOE-UHFFFAOYSA-N	KUSQIGJETSHUOE	Cc1ccc(-c2nc3c(c(-c4ccco4)c2)c2c(o3)c(=O)nc[nH]2)cc1	Cc1ccc(-c2nc3c(c(-c4ccco4)c2)c2c(o3)c(=O)nc[nH]2)cc1	Row203776	Row203776	343.095691	3.528020000000001	negative	mcescaf	pluskal_nencka_mce_5001_M6_id
FPFKLXKJCDKUDR-UHFFFAOYSA-N	FPFKLXKJCDKUDR	COc1ccc(-n2cnc3nc4c(CCC4)c(-c4ccccc4)c32)cc1	COc1ccc(-n2cnc3nc4c(CCC4)c(-c4ccccc4)c32)cc1	309935-99-7	309935-99-7;6-(4-Methoxyphenyl)-8-phenyl-2,4,6-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraene;Oprea1_651905;DTXSID201133054;STL298267;AKOS022118121;AH-262/37240010;SR-01000437713;SR-01000437713-1;1,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-8-phenylcyclopent[b]imidazo[4,5-e]pyridine;1-(4-methoxyphenyl)-8-phenyl-1,5,6,7-tetrahydrocyclopenta[b]imidazo[4,5-e]pyridine;methyl 4-(8-phenyl-6,7-dihydrocyclopenta[b]imidazo[4,5-e]pyridin-1(5H)-yl)phenyl ether;Row134990	341.152812	3.014520000000002	positive	mcescaf	pluskal_nencka_mce_5001_M6_id
WWMUCNBEECXFOK-UHFFFAOYSA-N	WWMUCNBEECXFOK	CCOC(=O)c1c(N)c2c(nc(-c3cccs3)cc2-c2ccco2)o1	CCOC(=O)c1c(N)c2c(nc(-c3cccs3)cc2-c2ccco2)o1	ethyl 3-amino-4-(2-furyl)-6-(2-thienyl)furo[2,3-b]pyridine-2-carboxylate	ethyl 3-amino-4-(2-furyl)-6-(2-thienyl)furo[2,3-b]pyridine-2-carboxylate;DTXSID901146050;ethyl 3-amino-4-(furan-2-yl)-6-thiophen-2-ylfuro[2,3-b]pyridine-2-carboxylate;AO-476/43380437;Ethyl 3-amino-4-(2-furanyl)-6-(2-thienyl)furo[2,3-b]pyridine-2-carboxylate;722456-09-9;Row204505	354.067428	2.951420000000001	positive	mcescaf	pluskal_nencka_mce_5001_M6_id
ZLBSIZVCJRBSLJ-ZETCQYMHSA-N	ZLBSIZVCJRBSLJ	CC(Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1	C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1	911820-08-1	911820-08-1;(S)-7-chloro-5-((1-phenylethyl)thio)thiazolo[4,5-d]pyrimidin-2-amine;Thiazolo[4,5-d]pyrimidin-2-amine, 7-chloro-5-[[(1S)-1-phenylethyl]thio]-;SCHEMBL1588616;ZLBSIZVCJRBSLJ-ZETCQYMHSA-N;CS-B1367;AKOS037650713;CS-15208;C13164;7-chloro-5-[(1S)-1-phenylethyl]sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine;7-Chloro-5-{[(1S)-1-phenylethyl]thio}[1,3]thiazolo[4,5-d]pyrimidin-2-amine	322.011366	3.203450000000001	both	mcescaf	pluskal_nencka_mce_5001_M6_id
KXNRZZWQUAATAL-UHFFFAOYSA-N	KXNRZZWQUAATAL	Cc1c2oc(=O)c3c(CCCC3)c2ccc1OC(C)C(=O)NCCCn1ccnc1	Cc1c2oc(=O)c3c(CCCC3)c2ccc1OC(C)C(=O)NCCCn1ccnc1	N-[3-(1H-imidazol-1-yl)propyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanamide	N-[3-(1H-imidazol-1-yl)propyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanamide;MLS001158238;STK609327;AKOS005544659;N-(3-imidazol-1-ylpropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide;SMR000652262;Row192981	409.200156	2.995450000000001	both	mcescaf	pluskal_nencka_mce_5001_M6_id
LJOQGZACKSYWCH-WZBLMQSHSA-N	LJOQGZACKSYWCH	CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1c2cc(OC)ccc2ncc1	HYDROQUININE	"HYDROQUININE;Dihydroquinine;522-66-7;(1R)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol;hydroquinidine;(-)-Dihydroquinine;31J3Q51T6L;C20H26N2O2;(-)-hydroquinine;(R)-((1S,2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol;10,11-dihydroquinine;(-)-10,11-dihydroquinine;Hydrochinin;Quinine, 10,11-dihydro-;UNII-31J3Q51T6L;MFCD00151107;NSC-41799;1435-55-8;EINECS 208-334-0;NSC 41799;Hydroquinine, 98%;""Dihydroquinidine;(+)-Hydroquinidine;Hydroconquinine"";HYDROQUININE [MI];HYDROQUININE [WHO-DD];SCHEMBL109600;Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (8.alpha.,9R)-;CHEMBL588934;MEGxp0_001893;DIHYDROQUININE [WHO-IP];ACon1_002104;DTXSID70878516;CHEBI:135994;AKOS015920285;DB13718;(-)-Dihydroquinine, analytical standard;NCGC00179825-01;NCGC00385355-01;AC-30190;QUINIDINE SULFATE IMPURITY C [WHO-IP];QUININE BISULFATE IMPURITY C [WHO-IP];D70296;EN300-1710087;QUININE SULFATE IMPURITY C [EP IMPURITY];(8a,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol;Q5276450;BRD-K13794225-001-01-5;QUININE HYDROCHLORIDE IMPURITY C [EP IMPURITY];(8alpha,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol;Z3234911758;QUININE BISULFATE HEPTAHYDRATE IMPURITY C [WHO-IP];Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (8alpha,9R)-;(8.ALPHA.,9R)-10,11-DIHYDRO-6'-METHOXYCINCHONAN-9-OL;(R)-((2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol;(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol;(R)-((2S,4S,5R)-5-ETHYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(6-METHOXYQUINOLIN-4-YL)METHANOL [WHO-IP]"	326.199428	2.4516600000000004	positive	mcescaf	pluskal_nencka_mce_5001_M6_id
RXYBIHOCQLKACU-UHFFFAOYSA-N	RXYBIHOCQLKACU	Cc1cc(C)cc(N2C(=O)CC(N3CCN(C4CC(=O)N(c5cc(C)cc(C)c5)C4=O)CC3)C2=O)c1	Cc1cc(C)cc(N2C(=O)CC(N3CCN(C4CC(=O)N(c5cc(C)cc(C)c5)C4=O)CC3)C2=O)c1	1-(3,5-dimethylphenyl)-3-[4-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione	1-(3,5-dimethylphenyl)-3-[4-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione;1-(3,5-dimethylphenyl)-3-{4-[1-(3,5-dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-piperazinyl}-2,5-pyrrolidinedione;Row197400	488.242356	1.5218200000000015	positive	mcescaf	pluskal_nencka_mce_5001_M6_id
QLUYMIVVAYRECT-OCCSQVGLSA-N	QLUYMIVVAYRECT	CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C1CO	CN1CC[C@@H](c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)[C@@H]1CO	riviciclib	"riviciclib;647019-54-3;CHEMBL3969723;P276-00;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-, rel-;920113-02-6;P-276-00;SCHEMBL665749;GTPL7934;BDBM50193086;HY-16559A;NSC800813;NSC-800813;CS-0011013;P16835;A903151;Q27088556;(+)-trans-2-(2-chloro-phenyl)-5,7-dihydroxy-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one;(+)-trans-2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxy methyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one;(+)-trans-2-(2-Chlorophenyl)-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-5,7-dihydroxy-chromen-4-one;(+/-)-trans-2-(2-chloro-phenyl)-5,7-dihydroxy-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one;2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-4H-1-benzopyran-4-one;4H-1-Benzopyran-4-one,2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-,rel-;920113-03-7;Riviciclib hydrochloride;Riviciclib HCl;DRP53ZDY6H;2-(2-Chlorophenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4H-chromen-4-one hydrochloride;P-27600;P 276-00;P276;920113-03-7 (HCl);4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl)-, hydrochloride (1:1);UNII-DRP53ZDY6H;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-chromen-4-one hydrochloride;SCHEMBL663220;CHEMBL3991935;""2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride"";EX-A2121;VLB11303;""P276-00; Riviciclib hydrochloride"";s8058;CCG-269105;AC-31556;AS-78319;HY-16559;CS-0006648;SW219310-1;D72431;A903150;Q27276566;(+)-trans-2-(2-Chloro-phenyl)-5,7-dihydroxy-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one hydrochloride;(+)-trans-2-(2-Chlorophenyl)-5,7-dihydroxy-8-(2-hydroxymethyl-1-methyl-pyrrolidin-3-yl)-chromen-4-one hydrochloride;""P-27600;2-(2-chlorophenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4H-chromen-4-one hydrochloride;P276-00"""	401.103	2.4165200000000016	both	mcescaf	pluskal_nencka_mce_5001_M7_id
UVHNYMJJPWUOMI-UHFFFAOYSA-N	UVHNYMJJPWUOMI	CC(O)c1ccc(-c2ccc(CNCc3ccccn3)o2)cc1	CC(O)c1ccc(-c2ccc(CNCc3ccccn3)o2)cc1	1-[4-(5-{[(pyridin-2-ylmethyl)amino]methyl}furan-2-yl)phenyl]ethanol	1-[4-(5-{[(pyridin-2-ylmethyl)amino]methyl}furan-2-yl)phenyl]ethanol;1-[4-[5-[(pyridin-2-ylmethylamino)methyl]furan-2-yl]phenyl]ethanol;STK283644;AKOS000726079;AKOS022063500;NCGC00280512-01;AB01280918-01;AN-465/43369551;1-[4-(5-{[(2-pyridinylmethyl)amino]methyl}-2-furyl)phenyl]ethanol;Row180924	308.152478	3.140550000000002	positive	mcescaf	pluskal_nencka_mce_5001_M7_id
UMBJIHSHCLDUFA-UEWDXFNNSA-N	UMBJIHSHCLDUFA	CCCC(NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1	CCC[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1	856707-38-5	856707-38-5;(3S)-3-((tert-butoxycarbonyl)amino)-1-(cyclopropylamino)-1-oxohexan-2-yl acetate;Carbamic acid, [(1S)-1-[1-(acetyloxy)-2-(cyclopropylamino)-2-oxoethyl]butyl]-, 1,1-dimethylethyl ester (9CI);[(3S)-1-(cyclopropylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate;(3S)-3-[(tert-Butoxycarbonyl)amino]-1-(cyclopropylamino)-1-oxohexan-2-yl acetate;SCHEMBL861583;DTXSID30717871;CS-M2291;AKOS037650359;CS-14693;C12663;(3S)-3-((tert-butoxycarbonyl)amino)-1-(cyclopropylamino)-1-oxohexan-2-ylacetate	328.199822	1.8901	both	mcescaf	pluskal_nencka_mce_5001_M7_id
VNLUYPBHZPXOJG-UHFFFAOYSA-N	VNLUYPBHZPXOJG	c1ccc2c(CCNCc3cc4c(cc3)OCCO4)c[nH]c2c1	c1ccc2c(CCNCc3cc4c(cc3)OCCO4)c[nH]c2c1	N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-indol-3-yl)ethanamine	N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-indol-3-yl)ethanamine;879070-01-6;STK283662;AKOS000753281;AG-690/37123230;Z323161914;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]amine;Row131317	308.152478	1.80874	positive	mcescaf	pluskal_nencka_mce_5001_M7_id
UBRKDAVQCKZSPO-UHFFFAOYSA-N	UBRKDAVQCKZSPO	CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2c1nccc2	CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2c1nccc2	Otenzepad	"Otenzepad;AF-DX 116;102394-31-0;Otenzepad, (+)-;AF-DX-116;Otenzepad [INN];100158-38-1;AF-DX-250;Afdx 116;Otenzepad, (-)-;11-[[2-[(DIETHYLAMINO)METHYL]-1-PIPERIDINYL]ACETYL]-5,11-DIHYDRO-6H-PYRIDO[2,3-B][1,4]BENZODIAZEPIN-6-ONE;121029-35-4;UNII-OM7J0XAL0S;OM7J0XAL0S;SX2WTG9R3Z;WW6A9TFL2C;11-(2-(2-((Diethylamino)methyl)piperidin-1-yl)acetyl)-5H-benzo[e]pyrido[3,2-b][1,4]diazepin-6(11H)-one;BRN 4212983;CHEMBL17045;11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;DTXSID0045674;C24H31N5O2;NSC664529;6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 11-((2-((diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-;6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 11-(2-(2-((diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-, (+)-;NCGC00025002-02;6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 11-[[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro- [CAS];DTXCID8025674;C24-H31-N5-O2;122467-13-4;6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 11-((2-((diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-, (+)-;6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 11-((2-((diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-, (-)-;6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 5,11-dihydro-11-((2-((diethylamino)methyl)-7-piperidinyl)acetyl)-;""6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 11-[2-[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro-;6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 11-[2-[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro-"";SMR000466280;CAS-102394-31-0;11-((2-((Diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one;Z-L-tyrosinemethylester;afdx-116;UNII-SX2WTG9R3Z;UNII-WW6A9TFL2C;D0A2OW;AFDX116;GTPL309;MLS000758304;MLS001424139;SCHEMBL341879;AF-DX 116 BS;CHEBI:111174;UBRKDAVQCKZSPO-UHFFFAOYSA-N;HMS2051L18;HMS3267K08;HMS3393L18;HMS3412I07;HMS3676I07;CEA39431;Tox21_110942;BDBM50018056;HB1501;PDSP1_000468;PDSP1_000944;PDSP2_000466;PDSP2_000930;AKOS022180220;Tox21_110942_1;CCG-101052;NC00302;NSC-664529;AF-DX 116,(+/-);NCGC00025002-03;NCGC00025002-04;MS-27403;NCI60_022223;HY-101381;LS-133663;AF-DX 116, >=98% (HPLC);CS-0021266;FT-0762040;F82112;L023945;SR-01000597383;J-000681;SR-01000597383-1;BRD-A00520476-001-03-3;Q27088218;(+)-11-[[2-[(Diethylamino)methyl-]-1-piperidinyl]acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one;(+/-)-11-((2-((DIETHYLAMINO)METHYL)PIPERIDINO)ACETYL)-5,11-DIHYDRO-6H-PYRIDO(2,3-B)(1,4)BENZODIAZEPIN-6-ONE;(-)-11-[[2-[(Diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one;(AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-1-yl)-acetyl]-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one;11-(2-(2-((diethylamino)methyl)piperidin-1-yl)acetyl)-5,11-dihydro-6H-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one;11-[[2-[(Diethylamino)methyl]-1-pip eridinyl]acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4 ]benzodiazepin-6-one;11-[[2-[(Diethylamino)methyl]-1-piperidinyl]acetyl]-5,1 1-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one;11-[[2-[(Diethylamino)methyl]-1-piperidinyl]acetyl]-5,11,-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one;11-[2-(2-Diethylaminomethyl-piperidin-1-yl)-acetyl]-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one;11-[2-[2-(diethylaminomethyl)-1-piperidyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;2-Diethylaminomethyl-1-[2-oxo-2-(6-oxo-5,6-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-11-yl)-ethyl]-piperidinium;5-{2-[2-(2-Dipropylamino-ethyl)-piperidin-1-yl]-acetyl}-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11-one;6H-PYRIDO(2,3-B)(1,4)BENZODIAZEPIN-6-ONE, 11-(2-(2-((DIETHYLAMINO)METHYL)-1-PIPERIDINYL)ACETYL)-5,11-DIHYDRO-;6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,11-[2-[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro-"	421.247775	2.31176	both	mcescaf	pluskal_nencka_mce_5001_M7_id
SBZDJRMJMOKLQG-UHFFFAOYSA-N	SBZDJRMJMOKLQG	Cc1nn(-c2c3cnn(-c4cccc(C)c4C)c3ncn2)c(NC(=O)c2cc3ccccc3o2)c1	Cc1nn(-c2c3cnn(-c4cccc(C)c4C)c3ncn2)c(NC(=O)c2cc3ccccc3o2)c1	1006275-67-7	1006275-67-7;N-{1-[1-(2,3-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-yl}-1-benzofuran-2-carboxamide;AKOS024630844;F2244-0902;N-(1-(1-(2,3-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-1H-pyrazol-5-yl)benzofuran-2-carboxamide;Row103664	463.175673	3.088650000000001	missing	mcescaf	pluskal_nencka_mce_5001_M7_id
KOYCYKTZXKKMQR-UHFFFAOYSA-N	KOYCYKTZXKKMQR	CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Cl)nc1	CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Cl)nc1	2412605-11-7	2412605-11-7;tert-Butyl ((5,6-dichloropyridin-3-yl)sulfonyl)(thiazol-4-yl)carbamate;Carbamic acid, N-[(5,6-dichloro-3-pyridinyl)sulfonyl]-N-4-thiazolyl-, 1,1-dimethylethyl ester;CS-WAA0018;SCHEMBL21783446;DTXSID101119245;AKOS037651788;CS-17413;CS-0035387;E83048	408.972453	3.4866800000000024	missing	mcescaf	pluskal_nencka_mce_5001_M7_id
YPMIOOZLDQWJQN-UHFFFAOYSA-N	YPMIOOZLDQWJQN	CCCCCOc1c(S(=O)(=O)Nc2nccc(C)c2)cc(C)cc1	CCCCCOc1c(S(=O)(=O)Nc2nccc(C)c2)cc(C)cc1	5-methyl-N-(4-methyl-2-pyridinyl)-2-(pentyloxy)benzenesulfonamide	5-methyl-N-(4-methyl-2-pyridinyl)-2-(pentyloxy)benzenesulfonamide;1428150-90-6;AKOS016028245;AP-263/43479562;Z1728117030;Row216532	348.150764	3.0077900000000017	missing	mcescaf	pluskal_nencka_mce_5001_M7_id
VRDZCPTXSCFZKD-UHFFFAOYSA-N	VRDZCPTXSCFZKD	Cc1cc(-c2c(NC(=O)c3ccnn3C)n3nc(N4CCCCC4)sc3n2)ccc1	Cc1cc(-c2c(NC(=O)c3ccnn3C)n3nc(N4CCCCC4)sc3n2)ccc1	1-METHYL-N-[6-(3-METHYLPHENYL)-2-(PIPERIDIN-1-YL)IMIDAZO[2,1-B][1,3,4]THIADIAZOL-5-YL]-1H-PYRAZOLE-5-CARBOXAMIDE	1-METHYL-N-[6-(3-METHYLPHENYL)-2-(PIPERIDIN-1-YL)IMIDAZO[2,1-B][1,3,4]THIADIAZOL-5-YL]-1H-PYRAZOLE-5-CARBOXAMIDE;AKOS021866975	421.168479	2.27745	both	mcescaf	pluskal_nencka_mce_5001_M8_id
PAUXEHQXTNPANI-FAXLKDOZSA-N	PAUXEHQXTNPANI	CC1(C)OC2OC(COC(=O)c3ccccc3)C(C)(O)C2O1	CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@](C)(O)[C@H]2O1	[(3aR,5R,6R,6aR)-6-hydroxy-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate	[(3aR,5R,6R,6aR)-6-hydroxy-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;16831-81-5;((3aR,5R,6R,6aR)-6-Hydroxy-2,2,6-trimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl benzoate;SCHEMBL20557340;CS-0103887;| inverted exclamation mark-D-ribofuranose, 3-C-methyl-1,2-O-(1-methylethylidene)-, 5-benzoate	308.125988	1.4160899999999998	missing	mcescaf	pluskal_nencka_mce_5001_M8_id
CCBWMFSTIAELBA-UHFFFAOYSA-N	CCBWMFSTIAELBA	COCc1nsc(N2CCN(c3ncc(F)cn3)CC2)n1	COCc1nsc(N2CCN(c3ncc(F)cn3)CC2)n1	AKOS040725602	AKOS040725602;5-[4-(5-Fluoropyrimidin-2-yl)piperazin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole;2415541-47-6;Row58716	310.101208	0.1242699999999996	positive	mcescaf	pluskal_nencka_mce_5001_M8_id
IQWDRLAUZYRKPL-UHFFFAOYSA-N	IQWDRLAUZYRKPL	O=C(NNC(=O)C1C2CCCCC21)Nc1ccc(Cl)cc1	O=C(NNC(=O)C1C2CCCCC21)Nc1ccc(Cl)cc1	2-(bicyclo[4.1.0]hept-7-ylcarbonyl)-N-(4-chlorophenyl)hydrazinecarboxamide	2-(bicyclo[4.1.0]hept-7-ylcarbonyl)-N-(4-chlorophenyl)hydrazinecarboxamide;1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-chlorophenyl)urea;STK056848;AKOS000484548;AKOS016352039;AB00075096-01;AN-329/40184134;SR-01000198161;SR-01000198161-1;Row168109	307.108754	2.5482900000000006	both	mcescaf	pluskal_nencka_mce_5001_M8_id
XWLUFWCCZZDAJW-UHFFFAOYSA-N	XWLUFWCCZZDAJW	CN1CCN(C(=O)c2cc(=O)c3ccccc3o2)C2(CCCC2)C1	CN1CCN(C(=O)c2cc(=O)c3ccccc3o2)C2(CCCC2)C1	1421496-78-7	1421496-78-7;2-(9-methyl-6,9-diazaspiro[4.5]decane-6-carbonyl)-4H-chromen-4-one;2-(9-methyl-6,9-diazaspiro[4.5]decane-6-carbonyl)chromen-4-one;2-{9-methyl-6,9-diazaspiro[4.5]decane-6-carbonyl}-4H-chromen-4-one;F6384-1374;AKOS024552958;VU0546490-1;Row77055	326.163043	2.910160000000001	positive	mcescaf	pluskal_nencka_mce_5001_M8_id
PCVITNKDQFOIPL-UHFFFAOYSA-N	PCVITNKDQFOIPL	CC1=CC(=O)OC2C=C(OCCCOC3=CC4OC(=O)C=C(C)C4C=C3)C=CC12	CC1=CC(=O)OC2C=C(OCCCOC3=CC4OC(=O)C=C(C)C4C=C3)C=CC12	4-methyl-7-{3-[(4-methyl-2-oxo-4a,8a-dihydro-2H-chromen-7-yl)oxy]propoxy}-4a,8a-dihydro-2H-chromen-2-one	4-methyl-7-{3-[(4-methyl-2-oxo-4a,8a-dihydro-2H-chromen-7-yl)oxy]propoxy}-4a,8a-dihydro-2H-chromen-2-one;4-methyl-7-[3-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]propoxy]-4a,8a-dihydrochromen-2-one;AO-048/13641017;Row195084	396.157288	3.292900000000002	missing	mcescaf	pluskal_nencka_mce_5001_M8_id
COZZXLXNWMXFNG-UHFFFAOYSA-N	COZZXLXNWMXFNG	Cc1c(F)c(=O)[nH]c(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)n1	Cc1c(F)c(=O)[nH]c(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)n1	AKOS040728570	AKOS040728570;F6783-7722;Row61597	378.170333	2.05297	both	mcescaf	pluskal_nencka_mce_5001_M8_id
SGTHSTZLBWKEHP-UHFFFAOYSA-N	SGTHSTZLBWKEHP	Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1	Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1	6-bromo-N-[4-(3,5-dimethylphenoxy)phenyl]-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxamide	6-bromo-N-[4-(3,5-dimethylphenoxy)phenyl]-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxamide;STK265969;AKOS003364006;AKOS022071283;AK-918/43446772;2-bromo-N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide;2-bromo-N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;Row148173	455.07322	3.1903900000000016	both	mcescaf	pluskal_nencka_mce_5001_M8_id
PBKJUTNRWLCNIT-UHFFFAOYSA-N	PBKJUTNRWLCNIT	CCN(CC)c1nccc(CCC(=O)NCCN(C)C2CCCCC2)c1	CCN(CC)c1nccc(CCC(=O)NCCN(C)C2CCCCC2)c1	N-{2-[cyclohexyl(methyl)amino]ethyl}-3-[2-(diethylamino)pyridin-4-yl]propanamide	N-{2-[cyclohexyl(methyl)amino]ethyl}-3-[2-(diethylamino)pyridin-4-yl]propanamide;AKOS021813747;NCGC00469386-01	360.288912	2.8057800000000004	positive	mcescaf	pluskal_nencka_mce_5001_M9_id
NNJYVCPTAPTYJC-UHFFFAOYSA-N	NNJYVCPTAPTYJC	COc1c(OC)cc(S(=O)(=O)NCCSCc2c(Cl)cc(Cl)cc2)cc1	COc1c(OC)cc(S(=O)(=O)NCCSCc2c(Cl)cc(Cl)cc2)cc1	N-{2-[(2,4-dichlorobenzyl)sulfanyl]ethyl}-3,4-dimethoxybenzenesulfonamide	N-{2-[(2,4-dichlorobenzyl)sulfanyl]ethyl}-3,4-dimethoxybenzenesulfonamide;STL197785;AKOS000383260;N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide;Row136054	435.013255	3.1347600000000018	negative	mcescaf	pluskal_nencka_mce_5001_M9_id
QTCNJMZXJDIMMW-UHFFFAOYSA-N	QTCNJMZXJDIMMW	CCOC(=O)c1c(C)n2nc(-c3ccc(C(C)(C)C)cc3)cc2nc1	CCOC(=O)c1c(C)n2nc(-c3ccc(C(C)(C)C)cc3)cc2nc1	ethyl 2-(4-tert-butylphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate	ethyl 2-(4-tert-butylphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;Oprea1_690317;STK191719;AKOS001740495;AG-205/37081164;SR-01000523380;SR-01000523380-1;Row118172	337.179027	3.420560000000002	positive	mcescaf	pluskal_nencka_mce_5001_M9_id
LWRJAHOWKXOLSQ-IYBDPMFKSA-N	LWRJAHOWKXOLSQ	CC(N)(c1ccc(Cl)cc1)C(C)(N)c1ccc(Cl)cc1	C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1	939983-16-1	939983-16-1;(2R,3S)-rel-2,3-Bis(4-chlorophenyl)butane-2,3-diamine;(2R,3S)-2,3-bis(4-chlorophenyl)butane-2,3-diamine;rel-(2R,3S)-2,3-Bis(4-chlorophenyl)-2,3-butanediamine;rel-(2R,3S)-2,3-Bis(4-chlorophenyl)butane-2,3-diamine;1429231-94-6;(2S,3R)-2,3-bis(4-chlorophenyl)butane-2,3-diamine;SCHEMBL1546682;2,3-Butanediamine,2,3-bis(4-chlorophenyl)-,(2R,3S)-rel-;2,3-Butanediamine, 2,3-bis(4-chlorophenyl)-, (2R,3S)-rel-;BCP14300;CS-B0042;EX-A1691;MFCD27665478;AKOS024258829;AS-46974;F11090;(2R,3S)-2,3-bis(4-chlorophenyl)-2,3-butanediamine	308.084704	3.931980000000002	positive	mcescaf	pluskal_nencka_mce_5001_M9_id
CYLVKGNEUGZSPN-UHFFFAOYSA-N	CYLVKGNEUGZSPN	O=C(CN1CCCC1)N1c2ccccc2Sc2c1cc(Cl)cc2	O=C(CN1CCCC1)N1c2ccccc2Sc2c1cc(Cl)cc2	1-(2-chloro-10H-phenothiazin-10-yl)-2-(pyrrolidin-1-yl)ethanone	1-(2-chloro-10H-phenothiazin-10-yl)-2-(pyrrolidin-1-yl)ethanone;ChemDiv1_019328;CHEMBL1626069;HMS641O12;1-(2-chlorophenothiazin-10-yl)-2-pyrrolidin-1-ylethanone;STL490235;AKOS000573621;EU-0000536;AB00093450-01;AG-205/32979035;2-chloro-10-(1-pyrrolidinylacetyl)-10H-phenothiazine;Row116612	344.075012	3.5878600000000027	positive	mcescaf	pluskal_nencka_mce_5001_M9_id
FNJHBCGDNBIETI-UHFFFAOYSA-N	FNJHBCGDNBIETI	O=C1CSC(c2c(Cl)c(Cl)ccc2)N1Cc1ccco1	O=C1CSC(c2c(Cl)c(Cl)ccc2)N1Cc1ccco1	2-(2,3-dichlorophenyl)-3-(2-furylmethyl)-1,3-thiazolidin-4-one	2-(2,3-dichlorophenyl)-3-(2-furylmethyl)-1,3-thiazolidin-4-one;AR-685/43306369;2-(2,3-dichlorophenyl)-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one;Row233177	326.988755	4.251180000000004	missing	mcescaf	pluskal_nencka_mce_5001_M9_id
VIARDZBPOFKTRW-UHFFFAOYSA-N	VIARDZBPOFKTRW	O=c1c(Cl)c(Cl)cnn1-c1ncnc(Nc2c(F)cccc2F)c1	O=c1c(Cl)c(Cl)cnn1-c1ncnc(Nc2c(F)cccc2F)c1	4,5-dichloro-2-[6-(2,6-difluoroanilino)-4-pyrimidinyl]-3(2H)-pyridazinone	4,5-dichloro-2-[6-(2,6-difluoroanilino)-4-pyrimidinyl]-3(2H)-pyridazinone;AP-501/43371984;4,5-dichloro-2-[6-(2,6-difluoroanilino)pyrimidin-4-yl]pyridazin-3-one;Row219670	368.999572	3.299760000000001	both	mcescaf	pluskal_nencka_mce_5001_M9_id
QKTQPQWIXSTPRW-UHFFFAOYSA-N	QKTQPQWIXSTPRW	O=c1[nH]c2ccccc2c(=O)n1-c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1	O=c1[nH]c2ccccc2c(=O)n1-c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1	3-[4-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)phenyl]-2,4(1H,3H)-quinazolinedione	3-[4-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)phenyl]-2,4(1H,3H)-quinazolinedione;AO-095/41417095;3-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]-1H-quinazoline-2,4-dione;Row198292	398.101505	4.034100000000002	missing	mcescaf	pluskal_nencka_mce_5001_M9_id
HDXNCMSLVYEVMG-UHFFFAOYSA-N	HDXNCMSLVYEVMG	O=C1CN(C2CCN(c3ncnc(C4CCC4)c3)CC2)C(=O)N1c1ccccc1	O=C1CN(C2CCN(c3ncnc(C4CCC4)c3)CC2)C(=O)N1c1ccccc1	1-[1-(6-cyclobutylpyrimidin-4-yl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione	1-[1-(6-cyclobutylpyrimidin-4-yl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;2549029-35-6;AKOS040730860;F6791-7812;Row67711	391.200825	2.3657699999999995	positive	mcescaf	pluskal_nencka_mce_5001_M10_id
XGSYZHYSSXWHPZ-YSURURNPSA-N	XGSYZHYSSXWHPZ	Cc1nnc(SCC(=O)NN=Cc2c(-c3cc(Cl)c(Cl)cc3)[nH]nc2)n1-c1ccccc1	Cc1nnc(SCC(=O)N/N=C/c2c(-c3cc(Cl)c(Cl)cc3)[nH]nc2)n1-c1ccccc1	AK-968/40317593	AK-968/40317593;STK957572;N'-{(E)-[3-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methylidene}-2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide;N'-{[3-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methylene}-2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide;Row157538	485.059235	3.727560000000001	both	mcescaf	pluskal_nencka_mce_5001_M10_id
PUYOLMWBJVPWHS-UHFFFAOYSA-N	PUYOLMWBJVPWHS	Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1	Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1	N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxamide	N-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxamide;N-{3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl}-2-thiophenecarboxamide;N-{3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl}thiophene-2-carboxamide;CBKinase1_004902;CBKinase1_017302;STK258216;AKOS003317033;AK-918/42028611;BRD-K72055188-001-01-4;Row146897	365.108564	3.8170800000000025	both	mcescaf	pluskal_nencka_mce_5001_M10_id
MKKGUXJPBITOKI-GFCCVEGCSA-N	MKKGUXJPBITOKI	NCC(O)CNc1ccc(N2CCOCC2=O)cc1	NC[C@@H](O)CNc1ccc(N2CCOCC2=O)cc1	SCHEMBL1136072	SCHEMBL1136072;MKKGUXJPBITOKI-GFCCVEGCSA-N;4-[4-((R)-3-Amino-2-hydroxy-propylamino)-phenyl]-morpholin-3-one;2444009-64-5;(R)-4-(4-((3-amino-2-hydroxypropyl)amino)phenyl)morpholin-3-one (dihydrochloride);CS-M2390;AKOS037651627;CS-17147;E82854	265.142641	-0.9799199999999992	positive	mcescaf	pluskal_nencka_mce_5001_M10_id
MGGFVMLVVKOECB-SECBINFHSA-N	MGGFVMLVVKOECB	CC(Oc1cc2c(cc1)c(-c1c(Cl)cc(F)cc1)cc(=O)o2)C(=O)O	C[C@@H](Oc1cc2c(cc1)c(-c1c(Cl)cc(F)cc1)cc(=O)o2)C(=O)O	(R)-2-((4-(2-Chloro-4-fluorophenyl)-2-oxo-2H-chromen-7-yl)oxy)propanoic acid	(R)-2-((4-(2-Chloro-4-fluorophenyl)-2-oxo-2H-chromen-7-yl)oxy)propanoic acid;2304622-97-5;SCHEMBL20848064;CS-0137670;E81720	362.035729	3.7334400000000025	both	mcescaf	pluskal_nencka_mce_5001_M10_id
TUNLZZQQWAMPJL-UHFFFAOYSA-N	TUNLZZQQWAMPJL	COc1ccc(Cn2c(=O)c3c(nccc3)n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1	COc1ccc(Cn2c(=O)c3c(nccc3)n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1	1-[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(4-methoxybenzyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione	1-[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(4-methoxybenzyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione;1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione;AKOS001877385;CCG-137004;F6548-1953;902965-52-0;Row72357	475.104732	3.809910000000003	positive	mcescaf	pluskal_nencka_mce_5001_M10_id
MRMMJCVWNLNMHE-UHFFFAOYSA-N	MRMMJCVWNLNMHE	COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O	COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O	1338937-12-4	1338937-12-4;7-hydroxy-6-methoxy-3-(2-(2-methoxyethoxy)ethyl)-4-methyl-2H-chromen-2-one;2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methyl-;7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methylchromen-2-one;SCHEMBL14925284;AKOS037650888;CS-15450;CS-0031178;2H-1-Benzopyran-2-one,7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methyl-;7-hydroxy-6-methoxy-3-[2-(2-methoxy-ethoxy)-ethyl]-4-methyl-chromen-2-one	308.125988	1.4583499999999998	both	mcescaf	pluskal_nencka_mce_5001_M10_id
WBTYDHYAYZZTON-UHFFFAOYSA-N	WBTYDHYAYZZTON	O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1	O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1	N-[2-(1-azepanylsulfonyl)ethyl]-3-(3-chloro-5-isoxazolyl)-N-(4-pyridinylmethyl)propanamide	N-[2-(1-azepanylsulfonyl)ethyl]-3-(3-chloro-5-isoxazolyl)-N-(4-pyridinylmethyl)propanamide;N-[2-(azepan-1-ylsulfonyl)ethyl]-3-(3-chloro-1,2-oxazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide;STK617450;AKOS005551213;AO-022/43452467;Row192463	454.144154	2.780780000000002	both	mcescaf	pluskal_nencka_mce_5001_M10_id
OGQCHFZTRPZSKF-UHFFFAOYSA-N	OGQCHFZTRPZSKF	O=C(O)c1c(C2CC2)onc1-c1ccccc1OC(F)(F)F	O=C(O)c1c(C2CC2)onc1-c1ccccc1OC(F)(F)F	5-Cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazole-4-carboxylic acid	5-Cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazole-4-carboxylic acid;2191433-23-3;starbld0000726;SCHEMBL19900053;AKOS037651043;CS-15766;CS-0044165;D72304;A1-40836;4-ISOXAZOLECARBOXYLIC ACID, 5-CYCLOPROPYL-3-[2-(TRIFLUOROMETHOXY)PHENYL]-	313.056192	2.863950000000001	negative	mcescaf	pluskal_nencka_mce_5001_M11_id
ATFGEMABSPXCTL-UHFFFAOYSA-N	ATFGEMABSPXCTL	CCCCCCn1c(=O)c(C(=O)Nc2ncc(Cl)cc2)c(O)c2ccccc21	CCCCCCn1c(=O)c(C(=O)Nc2ncc(Cl)cc2)c(O)c2ccccc21	STK012044	STK012044;AKOS000624756;AG-690/11557825;N-(5-chloro-2-pyridinyl)-1-hexyl-4-hydroxy-2-oxo-1,2-dihydro-3-quinolinecarboxamide;N-(5-chloropyridin-2-yl)-1-hexyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide;Row124975	399.134969	4.161840000000002	missing	mcescaf	pluskal_nencka_mce_5001_M11_id
QSGUHOHVMQJOMR-GFCCVEGCSA-N	QSGUHOHVMQJOMR	O=C(CCCC(F)(F)F)N1C(=O)OCC1Cc1ccccc1	O=C(CCCC(F)(F)F)N1C(=O)OC[C@H]1Cc1ccccc1	(R)-4-benzyl-3-(5,5,5-trifluoropentanoyl)oxazolidin-2-one	(R)-4-benzyl-3-(5,5,5-trifluoropentanoyl)oxazolidin-2-one;2444045-93-4;CS-M3215;AKOS037651708;CS-17236;E82930	315.108228	3.2543900000000026	missing	mcescaf	pluskal_nencka_mce_5001_M11_id
KAXNVBDGEYOBFH-UHFFFAOYSA-N	KAXNVBDGEYOBFH	CCOc1ccc(-c2noc(-c3c(O)c4c([nH]c3=O)n(-c3ccc(C)cc3)nc4)n2)cc1	CCOc1ccc(-c2noc(-c3c(O)c4c([nH]c3=O)n(-c3ccc(C)cc3)nc4)n2)cc1	5-[3-(4-ETHOXYPHENYL)-1,2,4-OXADIAZOL-5-YL]-4-HYDROXY-1-(4-METHYLPHENYL)-1H,6H,7H-PYRAZOLO[3,4-B]PYRIDIN-6-ONE	5-[3-(4-ETHOXYPHENYL)-1,2,4-OXADIAZOL-5-YL]-4-HYDROXY-1-(4-METHYLPHENYL)-1H,6H,7H-PYRAZOLO[3,4-B]PYRIDIN-6-ONE;AKOS021939822	429.143704	2.3854100000000003	both	mcescaf	pluskal_nencka_mce_5001_M11_id
COZIJLDLJMKBRZ-LDYMZIIASA-N	COZIJLDLJMKBRZ	NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O	N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O	(3R,6S)-3-Amino-6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one	"(3R,6S)-3-Amino-6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;781650-41-7;SCHEMBL1198319;DTXSID50635341;(3R,6S)-3-Amino-6-(2,3 -difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;953077-37-7;(3R,6S)-3-Amino-6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one (hydrochloride);(3r,6s)-3-amino-6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one hydrochloride;SCHEMBL3058435;CS-M3084;AKOS037650511;CS-14910;(3R,6S)-3-AMINO-6-(2,3-DIFLUOROPHENYL)-1-(2,2,2-TRIFLUOROETHYL)AZEPAN-2-ONE HCL;(3R,6S)-3-Amino-6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one(hydrochloride);""(3R,6S)-3-amino-6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;hydrochloride"""	322.110454	2.5056900000000004	positive	mcescaf	pluskal_nencka_mce_5001_M11_id
BEAUJBNMGBAZMJ-UHFFFAOYSA-N	BEAUJBNMGBAZMJ	O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1	O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1	N-(1-{6-CHLORO-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}PIPERIDIN-4-YL)-4-(2-OXOPYRROLIDIN-1-YL)BENZAMIDE	N-(1-{6-CHLORO-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL}PIPERIDIN-4-YL)-4-(2-OXOPYRROLIDIN-1-YL)BENZAMIDE;AKOS021963331	438.157102	1.8781600000000005	positive	mcescaf	pluskal_nencka_mce_5001_M11_id
OKNIDEJOZOVOIC-INIZCTEOSA-N	OKNIDEJOZOVOIC	COC(=O)C(Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C	COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C	(S)-methyl 3-(4-(2-acetyl-1-methyl-1H-imidazol-4-yl)phenyl)-2-((tert-butoxycarbonyl)amino)propanoate	(S)-methyl 3-(4-(2-acetyl-1-methyl-1H-imidazol-4-yl)phenyl)-2-((tert-butoxycarbonyl)amino)propanoate;2443767-24-4;CS-M3496;AKOS037651729;CS-17259;E82943;Methyl (S)-3-(4-(2-acetyl-1-methyl-1H-imidazol-4-yl)phenyl)-2-((tert-butoxycarbonyl)amino)propanoate	401.195071	2.40906	positive	mcescaf	pluskal_nencka_mce_5001_M11_id
KTTILJQOHFSMCH-UHFFFAOYSA-N	KTTILJQOHFSMCH	COc1cc(OC)c(CNCCCSc2ncccn2)cc1	COc1cc(OC)c(CNCCCSc2ncccn2)cc1	N-(2,4-dimethoxybenzyl)-N-[3-(2-pyrimidinylsulfanyl)propyl]amine	N-(2,4-dimethoxybenzyl)-N-[3-(2-pyrimidinylsulfanyl)propyl]amine;CHEMBL1616324;STL308615;AKOS000752404;N-[(2,4-dimethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;AN-465/43399912;N-(2,4-dimethoxybenzyl)-3-(pyrimidin-2-ylsulfanyl)propan-1-amine;Row181452	319.135448	1.6782599999999996	positive	mcescaf	pluskal_nencka_mce_5001_M11_id
REUIHHUGJSYWNC-UHFFFAOYSA-N	REUIHHUGJSYWNC	COc1c2c(ncn1)c(Br)cn2COCc1ccccc1	COc1c2c(ncn1)c(Br)cn2COCc1ccccc1	299916-62-4	299916-62-4;5-(benzyloxymethyl)-7-bromo-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;5-((Benzyloxy)methyl)-7-bromo-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;5-[(Benzyloxy)methyl]-7-bromo-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;7-bromo-4-methoxy-5-[(phenylmethoxy)methyl]-5h-pyrrolo[3,2-d]pyrimidine;MFCD26402240;7-bromo-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine;SCHEMBL4062495;CS-M3334;ZLA91662;AKOS027324684;SB18025;AS-47060;SY244192;FT-0741427;F11817;A912767;5H-Pyrrolo3,2-dpyrimidine, 7-bromo-4-methoxy-5-(phenylmethoxy)methyl-	347.026939	2.43116	positive	mcescaf	pluskal_nencka_mce_5001_M12_id
MDXWILWJWQTRQH-UHFFFAOYSA-N	MDXWILWJWQTRQH	CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1	CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1	4-[ethyl(2-phenylethyl)amino]-1-(4-fluorophenyl)-1-butanone	4-[ethyl(2-phenylethyl)amino]-1-(4-fluorophenyl)-1-butanone;4-[ethyl(2-phenylethyl)amino]-1-(4-fluorophenyl)butan-1-one;CHEMBL1623165;STK008907;AKOS005376137;AO-365/15162008;Row198600	313.184193	4.243780000000004	positive	mcescaf	pluskal_nencka_mce_5001_M12_id
UEXJCBSEXADJCE-GFCCVEGCSA-N	UEXJCBSEXADJCE	CC(C)(C)OC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)C1C(=O)O	CC(C)(C)OC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)[C@@H]1C(=O)O	(R)-2-(tert-butoxycarbonyl)-5-(methylsulfonyl)isoindoline-1-carboxylic acid	(R)-2-(tert-butoxycarbonyl)-5-(methylsulfonyl)isoindoline-1-carboxylic acid;2101238-70-2;SCHEMBL18939839;AKOS037651016;AT10685;CS-15702;CS-0034542	341.093308	1.74907	missing	mcescaf	pluskal_nencka_mce_5001_M12_id
YOMYFIUKJGSCPM-UHFFFAOYSA-N	YOMYFIUKJGSCPM	CCOc1ccc(-n2nc3cc(C)c(NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1	CCOc1ccc(-n2nc3cc(C)c(NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1	2-(4-chlorophenyl)-N-[2-(4-ethoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]acetamide	2-(4-chlorophenyl)-N-[2-(4-ethoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]acetamide;Oprea1_263043;STK044921;2-(4-chlorophenyl)-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide;AKOS000461486;AP-970/40998990;2-(4-chlorophenyl)-N-[2-(4-ethoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]acetamide;Row224600	420.135304	3.391350000000002	missing	mcescaf	pluskal_nencka_mce_5001_M12_id
AYNDDJMEHBUOGI-UHFFFAOYSA-N	AYNDDJMEHBUOGI	Cc1c(CCO)c(=O)n2cccc(OCc3ccccc3)c2n1	Cc1c(CCO)c(=O)n2cccc(OCc3ccccc3)c2n1	1008796-22-2	1008796-22-2;9-(Benzyloxy)-3-(2-hydroxyethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one;Paliperidone IMpurity 03;3-(2-hydroxyethyl)-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one;4H-Pyrido[1,2-a]pyrimidin-4-one, 3-(2-hydroxyethyl)-2-methyl-9-(phenylmethoxy)-;SCHEMBL903268;DTXSID30647861;CS-M0166;AKOS016005220;CS-14201;FT-0758698	310.131742	2.17586	positive	mcescaf	pluskal_nencka_mce_5001_M12_id
UFEFGDQZSXRHLP-UHFFFAOYSA-N	UFEFGDQZSXRHLP	Cn1c(C(=O)NCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc2ccccc21	Cn1c(C(=O)NCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc2ccccc21	STL568828	STL568828;AKOS032424967;1-methyl-N-[2-({[2-(1H-tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]carbonyl}amino)ethyl]-1H-indole-2-carboxamide;Row194664	435.147744	1.02673	both	mcescaf	pluskal_nencka_mce_5001_M12_id
KSIMNTLSPRRBQO-RYUDHWBXSA-N	KSIMNTLSPRRBQO	CC1COCCN1c1nc(N2CCOCC2C)c2ccc(Cl)nc2n1	C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(Cl)nc2n1	1009303-44-9	1009303-44-9;(3S,3'S)-4,4'-(7-Chloropyrido[2,3-d]pyrimidine-2,4-diyl)bis(3-methylmorpholine);Pyrido[2,3-d]pyrimidine, 7-chloro-2,4-bis[(3S)-3-methyl-4-morpholinyl]-;(3S)-4-[7-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine;7-Chloro-4-((S)-3-methylmorpholin-4-yl)-2-((S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidine;SCHEMBL393314;DTXSID40732696;CS-M0508;AKOS016005221;CS-13106;7-Chloro-2,4-bis(3S)(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidine	363.146203	0.9387600000000004	positive	mcescaf	pluskal_nencka_mce_5001_M12_id
KJENZKOMJGIPLH-UHFFFAOYSA-N	KJENZKOMJGIPLH	CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O	CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O	Row121358	Row121358	367.112126	3.455890000000002	both	mcescaf	pluskal_nencka_mce_5001_M12_id
XTNNNRVQNQLSRQ-UHFFFAOYSA-N	XTNNNRVQNQLSRQ	COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC	COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC	4,5-bis(2-methoxyanilino)-2-cyclopenten-1-one	4,5-bis(2-methoxyanilino)-2-cyclopenten-1-one;4,5-bis[(2-methoxyphenyl)amino]cyclopent-2-en-1-one;4,5-bis(2-methoxyanilino)cyclopent-2-en-1-one;CBMicro_027102;STK002485;AKOS005374531;BIM-0027172.P001;AG-690/37072047;Row131238	324.147392	1.41786	positive	mcescaf	pluskal_nencka_mce_5001_M13_id
AJGDNYSVDJOAMN-UHFFFAOYSA-N	AJGDNYSVDJOAMN	CCCCCc1c(C)n(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)nc1C	CCCCCc1c(C)n(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)nc1C	N-(1H-1,3-BENZODIAZOL-2-YL)-2-[2-(3,5-DIMETHYL-4-PENTYL-1H-PYRAZOL-1-YL)-1,3-THIAZOL-4-YL]ACETAMIDE	N-(1H-1,3-BENZODIAZOL-2-YL)-2-[2-(3,5-DIMETHYL-4-PENTYL-1H-PYRAZOL-1-YL)-1,3-THIAZOL-4-YL]ACETAMIDE;HMS3464J12;AKOS001536212	422.18888	3.5179600000000013	positive	mcescaf	pluskal_nencka_mce_5001_M13_id
HHPQVJNPWNFICM-UHFFFAOYSA-N	HHPQVJNPWNFICM	COc1c(Cl)cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1	COc1c(Cl)cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1	1185061-29-3	1185061-29-3;N-(3-CHLORO-4-METHOXYPHENYL)-2-({8-METHYL-3-PHENYL-1,4,8-TRIAZASPIRO[4.5]DECA-1,3-DIEN-2-YL}SULFANYL)ACETAMIDE;N-(3-chloro-4-methoxyphenyl)-2-((8-methyl-3-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-2-yl)thio)acetamide;AKOS004917640;F3411-3985;N-(3-chloro-4-methoxyphenyl)-2-[(8-methyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide;Row91030	456.138675	3.445870000000002	both	mcescaf	pluskal_nencka_mce_5001_M13_id
TXEWOLCYUUNWKG-UHFFFAOYSA-N	TXEWOLCYUUNWKG	COCC(=O)Nc1c(C)cc(-c2nc3c(nccc3)s2)cc1	COCC(=O)Nc1c(C)cc(-c2nc3c(nccc3)s2)cc1	912621-73-9	912621-73-9;2-methoxy-N-(2-methyl-4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)acetamide;2-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide;2-methoxy-N-(2-methyl-4-{[1,3]thiazolo[5,4-b]pyridin-2-yl}phenyl)acetamide;AKOS024597024;F0694-0297;Row77608	313.088498	2.00786	positive	mcescaf	pluskal_nencka_mce_5001_M13_id
JFDDGMRUVLNSFO-UHFFFAOYSA-N	JFDDGMRUVLNSFO	COc1nn2c(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nnc2cc1	COc1nn2c(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nnc2cc1	2034326-00-4	2034326-00-4;tert-butyl 3-(((6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)carbamoyl)piperidine-1-carboxylate;tert-butyl 3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylcarbamoyl]piperidine-1-carboxylate;tert-butyl 3-[({6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)carbamoyl]piperidine-1-carboxylate;AKOS026694682;F6524-5543;Row66230	390.201553	0.6648700000000005	both	mcescaf	pluskal_nencka_mce_5001_M13_id
HAMGJCJNKYGCOQ-UHFFFAOYSA-N	HAMGJCJNKYGCOQ	O=C(CC1CCCCN1S(=O)(=O)c1ccc(F)cc1)NCc1cnccc1	O=C(CC1CCCCN1S(=O)(=O)c1ccc(F)cc1)NCc1cnccc1	1021074-60-1	1021074-60-1;2-(1-((4-fluorophenyl)sulfonyl)piperidin-2-yl)-N-(pyridin-3-ylmethyl)acetamide;2-[1-(4-fluorobenzenesulfonyl)piperidin-2-yl]-N-[(pyridin-3-yl)methyl]acetamide;AKOS024634228;F2267-0698;2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide;Row78136	391.136591	2.3076800000000004	negative	mcescaf	pluskal_nencka_mce_5001_M13_id
HFFDIBUCHNLZJM-LQGKIZFRSA-N	HFFDIBUCHNLZJM	Cc1ccc(C=NNC(=O)c2ccc(C(=O)NN=Cc3ccc(C)s3)o2)s1	Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1	N'~2~,N'~5~-bis[(5-methyl-2-thienyl)methylene]-2,5-furandicarbohydrazide	N'~2~,N'~5~-bis[(5-methyl-2-thienyl)methylene]-2,5-furandicarbohydrazide;MLS000543462;CHEMBL3211820;STK315625;AKOS003306825;2-N,5-N-bis[(E)-(5-methylthiophen-2-yl)methylideneamino]furan-2,5-dicarboxamide;SMR000159632;AK-968/40389825;N'~2~,N'~5~-bis[(E)-(5-methylthiophen-2-yl)methylidene]furan-2,5-dicarbohydrazide;N'~2~,N'~5~-BIS[(E)-1-(5-METHYL-2-THIENYL)METHYLIDENE]-2,5-FURANDICARBOHYDRAZIDE;Row157801	400.066382	3.218980000000002	both	mcescaf	pluskal_nencka_mce_5001_M13_id
QCPPLWYFAQPSNJ-UHFFFAOYSA-N	QCPPLWYFAQPSNJ	O=S(=O)(Nc1cc2c(cc1)OC1(CCCC1)O2)c1ccc(F)cc1	O=S(=O)(Nc1cc2c(cc1)OC1(CCCC1)O2)c1ccc(F)cc1	4-fluoro-N-(spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)benzenesulfonamide	4-fluoro-N-(spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)benzenesulfonamide;STK271429;4-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzenesulfonamide;AKOS003293919;AO-080/42479278;SR-01000294128;SR-01000294128-1;N-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)-4-fluorobenzenesulfonamide;Row195656	349.078407	2.254560000000001	negative	mcescaf	pluskal_nencka_mce_5001_M13_id
VMRJSANYBVRCGA-UHFFFAOYSA-N	VMRJSANYBVRCGA	Cc1cc(C)c2c(n1)sc1c2nnn(-c2cccc(C(F)(F)F)c2)c1=O	Cc1cc(C)c2c(n1)sc1c2nnn(-c2cccc(C(F)(F)F)c2)c1=O	384794-20-1	384794-20-1;11,13-Dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;7,9-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-4(3H)-one;STK772664;AKOS001672459;7,9-Dimethyl-3-(3-trifluorophenyl)-3,4-dihydropyridine[3',2':4,5]thieno[3,2-d]-1,2,3-triazin-4-one;AH-262/41040989;SR-01000500981;SR-01000500981-1;Row135009	376.060567	3.7149500000000018	positive	mcescaf	pluskal_nencka_mce_5001_M14_id
AJNOEQYSEAIMOA-UHFFFAOYSA-N	AJNOEQYSEAIMOA	COc1c(OC)cc2c(c1)nc(O)c1c(C)nc(C)c(C(=O)O)c12	COc1c(OC)cc2c(c1)nc(O)c1c(C)nc(C)c(C(=O)O)c12	Row196525	Row196525	328.105922	0.4126399999999996	both	mcescaf	pluskal_nencka_mce_5001_M14_id
ZVXYBCSKRPZIJS-UHFFFAOYSA-N	ZVXYBCSKRPZIJS	COc1ccc(-c2c(F)c(N3CCN(Cc4c5CCCCc5nn4C)CC3)ncn2)cc1	COc1ccc(-c2c(F)c(N3CCN(Cc4c5CCCCc5nn4C)CC3)ncn2)cc1	2380192-28-7	2380192-28-7;3-({4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl}methyl)-2-methyl-4,5,6,7-tetrahydro-2H-indazole;AKOS040720554;3-[[4-[5-Fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-2-methyl-4,5,6,7-tetrahydroindazole;Row75588	436.238688	1.8386299999999995	positive	mcescaf	pluskal_nencka_mce_5001_M14_id
SFSBCXRYJTZJKA-UHFFFAOYSA-N	SFSBCXRYJTZJKA	Cn1nnnc1SCCCNCc1ccccc1OCc1ccccc1Cl	Cn1nnnc1SCCCNCc1ccccc1OCc1ccccc1Cl	N-{2-[(2-chlorobenzyl)oxy]benzyl}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine	N-{2-[(2-chlorobenzyl)oxy]benzyl}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine;CHEMBL1475225;HMS1851A11;CCG-82098;STK283760;AKOS001480302;NCGC00117949-01;AN-465/43369834;D272-0503;N-{2-[(2-chlorobenzyl)oxy]benzyl}-N-{3-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]propyl}amine;({2-[(2-CHLOROPHENYL)METHOXY]PHENYL}METHYL)({3-[(1-METHYL-1H-1,2,3,4-TETRAZOL-5-YL)SULFANYL]PROPYL})AMINE;N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;Row181132	403.123359	3.0346600000000006	positive	mcescaf	pluskal_nencka_mce_5001_M14_id
MNEKZEMIACTINB-SXAUZNKPSA-N	MNEKZEMIACTINB	CCn1c(=NN=c2ccc3ccccc3n2CC)ccc2ccccc21	CCn1/c(=N\N=c2\ccc3ccccc3n2CC)ccc2ccccc21	Row142704	Row142704	342.184447	4.995340000000004	positive	mcescaf	pluskal_nencka_mce_5001_M14_id
XSXHMWWMIWXAJS-UHFFFAOYSA-N	XSXHMWWMIWXAJS	CCOCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O	CCOCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O	865655-23-8	865655-23-8;2-((3-(3-ethoxypropyl)-4-oxo-3,4-dihydrobenzo[4,5]thieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-methylbenzyl)acetamide;2-{[5-(3-ethoxypropyl)-6-oxo-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide;AKOS002074587;SR-01000908855;SR-01000908855-1;F1601-0040;2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide;2-{[3-(3-ETHOXYPROPYL)-4-OXO-3,4-DIHYDRO[1]BENZOTHIENO[3,2-D]PYRIMIDIN-2-YL]SULFANYL}-N-(4-METHYLBENZYL)ACETAMIDE;Row103310	481.149384	4.580340000000004	positive	mcescaf	pluskal_nencka_mce_5001_M14_id
CENWFDYMJUVINS-UHFFFAOYSA-N	CENWFDYMJUVINS	Cc1ccccc1-c1nc2c(c3c(CC(C)CC3)s2)c(=O)o1	Cc1ccccc1-c1nc2c(c3c(CC(C)CC3)s2)c(=O)o1	7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one	7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one;AKOS000514119;7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one;AG-667/13588011;Row120541	311.098	4.277040000000003	positive	mcescaf	pluskal_nencka_mce_5001_M14_id
YYKCFFFHGRUDFT-AWEZNQCLSA-N	YYKCFFFHGRUDFT	COC(=O)c1c(OC)ccc(CNC(C)c2ncc(-c3ccccc3)[nH]2)c1	COC(=O)c1c(OC)ccc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)c1	1391712-57-4	1391712-57-4;(S)-Methyl 2-methoxy-5-(((1-(5-phenyl-1H-imidazol-2-yl)ethyl)amino)methyl)benzoate;(S)-Methyl 2-Methoxy-5-((1-(4-phenyl-1H-imidazol-2-yl)ethylamino)methyl)benzoate;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate;methyl 2-methoxy-5-({[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)benzoate;SCHEMBL19329592;AKOS027325164;AC-33547;CS-13210;CS-0012424;(S)-Methyl2-methoxy-5-(((1-(5-phenyl-1H-imidazol-2-yl)ethyl)amino)methyl)benzoate	365.173942	2.71614	both	mcescaf	pluskal_nencka_mce_5001_M14_id
WHAHZKGKYIMCOC-UHFFFAOYSA-N	WHAHZKGKYIMCOC	O=c1c2cc(F)c(N3CCCC3)cc2n(CC2CCC2)c(=O)n1C1CC1	O=c1c2cc(F)c(N3CCCC3)cc2n(CC2CCC2)c(=O)n1C1CC1	AKOS040871189	AKOS040871189;Row81723	357.185255	4.028250000000003	missing	mcescaf	pluskal_nencka_mce_5001_M15_id
XXKDYNBPJAAWFQ-UHFFFAOYSA-N	XXKDYNBPJAAWFQ	COc1c(S(=O)(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc(C)cc1	COc1c(S(=O)(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc(C)cc1	1105237-63-5	1105237-63-5;2-((4-((2-methoxy-5-methylphenyl)sulfonyl)piperazin-1-yl)methyl)-4-(thiophen-2-yl)thiazole;1-(2-methoxy-5-methylbenzenesulfonyl)-4-{[4-(thiophen-2-yl)-1,3-thiazol-2-yl]methyl}piperazine;AKOS024514277;VU0647794-1;SR-01000923530;SR-01000923530-1;F5583-0316;2-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole;Row100922	449.090155	2.6352600000000006	positive	mcescaf	pluskal_nencka_mce_5001_M15_id
HZPQHQKQIQDTTN-UHFFFAOYSA-N	HZPQHQKQIQDTTN	CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2	CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2	TERT-BUTYL 3-(2,7-DICHLORO-8-FLUOROPYRIDO[4,3-D]PYRIMIDIN-4-YL)-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE	TERT-BUTYL 3-(2,7-DICHLORO-8-FLUOROPYRIDO[4,3-D]PYRIMIDIN-4-YL)-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE;2454397-98-7;SCHEMBL22220668;CS-0159377;E81980;tert-Butyl (1R,5S)-3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate	427.097808	3.2497700000000025	positive	mcescaf	pluskal_nencka_mce_5001_M15_id
FFPXPXOAFQCNBS-QMMMGPOBSA-N	FFPXPXOAFQCNBS	CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F	C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F	794568-91-5	794568-91-5;(S)-BAY 73-6691;1-(2-Chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one;CHEMBL4636079;1-(2-Chlorophenyl)-1,5-dihydro-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-4H-pyrazolo[3,4-d]pyrimidin-4-one;DTXSID601111034;BDBM50543968;(S)-BAY73-6691;HY-104028B;BC162667;CS-0090753;D72433;1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one;BYE	356.065173	3.7298500000000017	both	mcescaf	pluskal_nencka_mce_5001_M15_id
PDMSQJKBAMAEQE-UHFFFAOYSA-N	PDMSQJKBAMAEQE	COc1ccc(CNc2c3ncn(C(C)C)c3nc(Cl)n2)cc1	COc1ccc(CNc2c3ncn(C(C)C)c3nc(Cl)n2)cc1	203436-13-9	203436-13-9;2-Chloro-9-isopropyl-N-(4-methoxybenzyl)-9H-purin-6-amine;9H-Purin-6-amine, 2-chloro-N-[(4-methoxyphenyl)methyl]-9-(1-methylethyl)-;2-chloro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine;SCHEMBL1443236;PDMSQJKBAMAEQE-UHFFFAOYSA-N;CS-M2520;MFCD28167882;AKOS037650340;CS-14664;2-chloro-6-(4-methoxybenzylamino)-9-isopropylpurine;2Chloro-6-[(4-methoxybenzyl)amino]-9-(2-propyl)purine;2-Chloro-6-[(4-methoxybenzyl)amino]-9-(2-propyl)purine;9H-PURIN-6-AMINE,2-CHLORO-N-[(4-METHOXYPHENYL)METHYL]-9-(1-METHYLETHYL)-	331.119988	2.35515	both	mcescaf	pluskal_nencka_mce_5001_M15_id
QVCWRPOYGFUFBW-UHFFFAOYSA-N	QVCWRPOYGFUFBW	O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1	O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1	trans-4-[(4-oxoquinazolin-3(4H)-yl)methyl]-N-[2-(1H-pyrrol-1-yl)ethyl]cyclohexanecarboxamide	trans-4-[(4-oxoquinazolin-3(4H)-yl)methyl]-N-[2-(1H-pyrrol-1-yl)ethyl]cyclohexanecarboxamide;STL569858;AKOS032426306;AO-022/43514328;4-[(4-oxo-3(4H)-quinazolinyl)methyl]-N-[2-(1H-pyrrol-1-yl)ethyl]cyclohexanecarboxamide;Row194831	378.205576	3.292270000000001	both	mcescaf	pluskal_nencka_mce_5001_M15_id
ZFIOCHSHJADREN-YKDSUIRESA-N	ZFIOCHSHJADREN	CCCSc1nc(NC2CC(O)C3OC(C)(C)OC23)c(N)c(Cl)n1	CCCSc1nc(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)c(N)c(Cl)n1	220241-60-1	220241-60-1;(3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;(3aR,4S,6R,6aS)-6-[[5-Amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-ol;(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;SCHEMBL1509193;CS-M2237;VIA24160;AKOS037647877;AS-75129;(3aR,4S,6R,6aS)-6-[[5-Amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-ol-d7;(3aR,4S,6R,6aS)-6-{[5-amino-6-chloro-2-(propylsulfanyl)pyrimidin-4-yl]amino}-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-ol	374.117939	1.41027	both	mcescaf	pluskal_nencka_mce_5001_M15_id
YVJRGMIUOAMCIO-UHFFFAOYSA-N	YVJRGMIUOAMCIO	CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1	CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1	2-(diethylamino)ethyl 1-(3,4-dimethoxyphenyl)cyclopentanecarboxylate	2-(diethylamino)ethyl 1-(3,4-dimethoxyphenyl)cyclopentanecarboxylate;CHEMBL1622265;STL329171;AKOS022119116;NCGC00020686-01;NCGC00020686-02;NCGC00020686-03;2-(diethylamino)ethyl 1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxylate;Row130560	349.225308	2.4210700000000003	positive	mcescaf	pluskal_nencka_mce_5001_M15_id
LNYDWQVKYSUEAC-SNVBAGLBSA-N	LNYDWQVKYSUEAC	COc1c(I)cc2ncc3c(c2c1)n(C(C)c1ccccn1)c(=O)[nH]3	COc1c(I)cc2ncc3c(c2c1)n([C@H](C)c1ccccn1)c(=O)[nH]3	(R)-7-iodo-8-methoxy-1-(1-(pyridin-2-yl)ethyl)-1H-imidazo[4,5-c]quinolin-2(3H)-one	(R)-7-iodo-8-methoxy-1-(1-(pyridin-2-yl)ethyl)-1H-imidazo[4,5-c]quinolin-2(3H)-one;2443502-86-9;(R)-7-Iodo-8-methoxy-1-(1-(pyridin-2-yl)ethyl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one;starbld0025980;CS-M2163;AKOS037651596;CS-17116;E82833	446.023974	3.021230000000001	both	mcescaf	pluskal_nencka_mce_5001_M16_id
OBOBTWSYNLJREW-UHFFFAOYSA-N	OBOBTWSYNLJREW	Clc1ccc(OCCN2CCN(c3nc4ccccc4c4nc(-c5ccncc5)nn34)CC2)cc1	Clc1ccc(OCCN2CCN(c3nc4ccccc4c4nc(-c5ccncc5)nn34)CC2)cc1	1-[2-(4-CHLOROPHENOXY)ETHYL]-4-[2-(PYRIDIN-4-YL)-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-YL]PIPERAZINE	1-[2-(4-CHLOROPHENOXY)ETHYL]-4-[2-(PYRIDIN-4-YL)-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-YL]PIPERAZINE;902946-07-0;HMS1629C03;AKOS001846319;5-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline;5-{4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl}-2-pyridin-4-yl[1,2,4]triazolo[1,5-c]quinazoline;Row101678	485.173086	2.3282300000000005	positive	mcescaf	pluskal_nencka_mce_5001_M16_id
ANZJEBIOQWYXTB-YOEHRIQHSA-N	ANZJEBIOQWYXTB	CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)OC(C)(C)C	CCC[C@H](N[C@H]1CCc2c(C1)c(F)cc(F)c2)C(=O)OC(C)(C)C	L-Norvaline, N-[(2S)-6,8-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl]-, 1,1-dimethylethyl ester	L-Norvaline, N-[(2S)-6,8-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl]-, 1,1-dimethylethyl ester;tert-Butyl (S)-2-(((S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino)pentanoate;HY-78641;CS-0008787;2098259-68-6;(S)-tert-butyl 2-(((S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino)pentanoate hydrochloride;tert-Butyl (S)-2-(((S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino)pentanoate hydrochloride;CS-B1484;AKOS037651445;CS-16906;E82789	339.200986	3.812680000000003	positive	mcescaf	pluskal_nencka_mce_5001_M16_id
OCNXHDRYSGKVAT-UHFFFAOYSA-N	OCNXHDRYSGKVAT	Cc1nc2ccccc2c2nc(NC(=O)c3nsnc3)nn12	Cc1nc2ccccc2c2nc(NC(=O)c3nsnc3)nn12	N-(5-methyl[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,2,5-thiadiazole-3-carboxamide	N-(5-methyl[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,2,5-thiadiazole-3-carboxamide;AKOS003194554;N-(5-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,2,5-thiadiazole-3-carboxamide;AN-465/14527001;Row176857	311.058929	0.5570599999999999	positive	mcescaf	pluskal_nencka_mce_5001_M16_id
XXPPXBPNHSWHBK-QXGSTGNESA-N	XXPPXBPNHSWHBK	OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O	OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O	905580-90-7	905580-90-7;Desulfonamide MLN 4924;(1S,2S,4R)-4-(4-((S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentanol;(1S,2S,4R)-4-(4-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentanol;(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)cyclopentan-1-ol;SCHEMBL191192;XXPPXBPNHSWHBK-QXGSTGNESA-N;CS-M0200;MFCD18207033;AKOS037649666;CS-13105;(1S,2S,4R)-4-(4-(((S)-2,3-Dihydro-1H-inden-1-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol;(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]-pyrimidin-7-yl}-2-(hydroxymethyl)cyclopentanol;(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-(hydroxymethyl)cyclopentanol;(1S,2S,4R)-4-{4[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]-pyrimidin-7-yl}-2-(hydroxymethyl)cyclopentanol	364.189926	1.9165499999999995	both	mcescaf	pluskal_nencka_mce_5001_M16_id
UVBMLEDVSYBWLY-UHFFFAOYSA-N	UVBMLEDVSYBWLY	O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCc2ccccc21	O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCc2ccccc21	686744-04-7	686744-04-7;2-((1-(4-fluorobenzyl)-1H-indol-3-yl)sulfonyl)-1-(indolin-1-yl)ethanone;1-(2,3-dihydro-1H-indol-1-yl)-2-({1-[(4-fluorophenyl)methyl]-1H-indol-3-yl}sulfonyl)ethan-1-one;AKOS024585564;1-(2,3-dihydroindol-1-yl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfonylethanone;F0590-0270;Row104054	448.125692	3.1652400000000016	negative	mcescaf	pluskal_nencka_mce_5001_M16_id
YZGRIGRHOOHRTP-UHFFFAOYSA-N	YZGRIGRHOOHRTP	COc1cccc2c1CCC(NCCc1cccs1)C2	COc1cccc2c1CCC(NCCc1cccs1)C2	102120-95-6	"102120-95-6;5-methoxy-N-(2-(thiophen-2-yl)ethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2-Thiopheneethanamine, N-(1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl)-;5-methoxy-N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;5-METHOXY-N-[2-(THIOPHEN-2-YL)ETHYL]-1,2,3,4-TETRAHYDRONAPHTHALEN-2-AMINE;5-methoxy-2-[N-2-(2-thienyl)ethylamino]tetralin;SCHEMBL1682782;DTXSID20543929;YZGRIGRHOOHRTP-UHFFFAOYSA-N;AKOS015911608;1,2,3,4-tetrahydro-5-methoxy-N-[2-(thienyl)-ethyl]-2-naphthaleneamine;2-Thiopheneethanamine,N-(1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl)-;102120-96-7;5-Methoxy-N-(2-(thiophen-2-yl)ethyl)-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride;rac-N-(1,2,3,4-Tetrahydro-5-methoxy-2-naphthalenyl)-2-thiopheneethanamine Hydrochloride;2-Thiopheneethanamine, N-(1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl)-, hydrochloride (1:1);""5-methoxy-N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride"";BNVOOCGMHFSIKN-UHFFFAOYSA-N;SCHEMBL3469055;DTXSID30543930;CS-B0011;AKOS015911609;2-ThiopheneethanaMine, N-(1,2,3,4-tetrahydro-5-Methoxy-2-naphthalenyl)-, (Hydrochloride);2-Thiopheneethanamine,N-(1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl)-,(Hydrochloride);5-Methoxy-N-(2-(thiophen-2-yl)ethyl)-1,2,3,4-tetrahydronaphthalen-2-aminehydrochloride;CS-14091;FT-0674956;J-000629;2-[N-2(2-Thienyl)ethylamino]-5-methoxytetralin hydrochloride;2-Thiopheneethanamine, N-(1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl)-,hydrochloride;2-Thiopheneethanamine,N-(1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl)-,hydrochloride(1:1);5-METHOXY-N-(2-(THIOPHEN-2-YL)ETHYL)-1,2,3,4-TETRAHYDRONAPHTHALEN-2-AMINE HCL;5-Methoxy-N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine--hydrogen chloride (1/1)"	287.134385	2.8197600000000014	positive	mcescaf	pluskal_nencka_mce_5001_M16_id
YVYYPYAKYHQZCV-UHFFFAOYSA-N	YVYYPYAKYHQZCV	Cc1nn(C(C)CC(=O)n2cnc3ccccc32)c(C)c1Cl	Cc1nn(C(C)CC(=O)n2cnc3ccccc32)c(C)c1Cl	1-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1H-benzimidazole	1-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1H-benzimidazole;1-(benzimidazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one;957502-45-3;AKOS033248257;AP-124/43383465;Z1313510297;Row210674	316.109089	3.256700000000002	missing	mcescaf	pluskal_nencka_mce_5001_M16_id
WYWUYCOEGXENEV-UHFFFAOYSA-N	WYWUYCOEGXENEV	CCSc1ncc(C(=O)c2c(OC)ccc(F)c2F)c(N)n1	CCSc1ncc(C(=O)c2c(OC)ccc(F)c2F)c(N)n1	741713-37-1	741713-37-1;Methanone, [4-amino-2-(ethylthio)-5-pyrimidinyl](2,3-difluoro-6-methoxyphenyl)-;(4-Amino-2-(ethylthio)pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3-difluoro-6-methoxyphenyl)methanone;Methanone,[4-amino-2-(ethylthio)-5-pyrimidinyl](2,3-difluoro-6-methoxyphenyl)-;SCHEMBL4346730;WYWUYCOEGXENEV-UHFFFAOYSA-N;CS-B0233;AKOS037649976;CS-13995;(4-amino-2-ethylsulfanyl-pyrimidin-5-yl)-(2,3-difluoro-6-methoxy-phenyl)-methanone	325.069654	1.6281499999999998	positive	mcescaf	pluskal_nencka_mce_5001_M17_id
IJZIORKAHWSXBC-LPYMAVHISA-N	IJZIORKAHWSXBC	CCOC(=O)c1c(N=Cc2ccc(N(C)C)cc2)sc2c1CCC(C)C2	CCOC(=O)c1c(/N=C/c2ccc(N(C)C)cc2)sc2c1CCC(C)C2	ethyl 2-{[4-(dimethylamino)benzylidene]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate	ethyl 2-{[4-(dimethylamino)benzylidene]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;AKOS000566240;AKOS024304694;AG-690/13701013;ethyl 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Row127718	370.171499	3.886140000000003	missing	mcescaf	pluskal_nencka_mce_5001_M17_id
NKBKOPOAVYXFPV-UHFFFAOYSA-N	NKBKOPOAVYXFPV	COC(=O)CC1CCC(c2ccc(-c3c(C)nc(C)c(C(N)=O)n3)cc2)CC1	COC(=O)CC1CCC(c2ccc(-c3c(C)nc(C)c(C(N)=O)n3)cc2)CC1	1166831-68-0	1166831-68-0;trans-4-[4-[6-(Aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]phenyl]cyclohexaneacetic acid methyl ester;Cyclohexaneacetic acid, 4-[4-[6-(aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]phenyl]-, methyl ester, trans-;Methyl 2-((1R,4R)-4-(4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl)cyclohexyl)acetate;methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl]acetate;SCHEMBL2259301;SCHEMBL2259303;SCHEMBL5536840;CS-M2228;AKOS037650354;CS-14687;C12655;Methyl2-((1R,4R)-4-(4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl)cyclohexyl)acetate;Cyclohexaneacetic acid,4-[4-[6-(aMinocarbonyl)-3,5-diMethyl-2-pyrazinyl]phenyl]-,Methyl ester,trans-	381.205242	3.097380000000001	positive	mcescaf	pluskal_nencka_mce_5001_M17_id
HBMXDSHEGLODSE-UHFFFAOYSA-N	HBMXDSHEGLODSE	O=C(NC1CCC(NC(=O)c2cc(F)ccc2)CC1)c1cc(F)ccc1	O=C(NC1CCC(NC(=O)c2cc(F)ccc2)CC1)c1cc(F)ccc1	3-fluoro-N-[4-[(3-fluorobenzoyl)amino]cyclohexyl]benzamide	3-fluoro-N-[4-[(3-fluorobenzoyl)amino]cyclohexyl]benzamide;3-fluoro-N-{4-[(3-fluorobenzoyl)amino]cyclohexyl}benzamide;Oprea1_568907;STK433693;AKOS003289638;N,N'-cyclohexane-1,4-diylbis(3-fluorobenzamide);SR-01000257013;SR-01000257013-1;3-FLUORO-N-[4-(3-FLUOROBENZAMIDO)CYCLOHEXYL]BENZAMIDE;Row157641	358.149284	3.326380000000002	negative	mcescaf	pluskal_nencka_mce_5001_M17_id
NLXZWFXAQKBCRM-SKDRFNHKSA-N	NLXZWFXAQKBCRM	COC(=O)C1CC(Oc2c(Cl)nc3ccc(OC)cc3n2)CN1	COC(=O)[C@@H]1C[C@@H](Oc2c(Cl)nc3ccc(OC)cc3n2)CN1	SCHEMBL1580224	"SCHEMBL1580224;1361028-94-5;Methyl (2S)-4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)pyrrolidine-2-carboxylate hydrochloride;L-Proline, 4-[(3-chloro-7-Methoxy-2-quinoxalinyl)oxy]-, Methyl ester, (hydrochloride)(1;""methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride"";L-Proline, 4-[(3-chloro-7-methoxy-2-quinoxalinyl)oxy]-, methyl ester, (hydrochloride)(1:1),(4R)-;SCHEMBL2174727;ACQRLLJPUMAMFD-KATIXKQHSA-N;CS-M2336;AKOS037650379;methyl (4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-L-prolinate hydrochloride;CS-14722;C12692;METHYL (2S)-4-((3-CHLORO-7-METHOXYQUINOXALIN-2-YL)OXY)PYRROLIDINE-2-CARBOXYLATE HCL"	337.082934	0.2208599999999996	positive	mcescaf	pluskal_nencka_mce_5001_M17_id
MZXMANJXMPKFOU-UHFFFAOYSA-N	MZXMANJXMPKFOU	O=C(c1c2ccccn2c(Cc2ccc(Cl)cc2)n1)C(F)(F)F	O=C(c1c2ccccn2c(Cc2ccc(Cl)cc2)n1)C(F)(F)F	1-[3-(4-chlorobenzyl)imidazo[1,5-a]pyridin-1-yl]-2,2,2-trifluoroethanone	1-[3-(4-chlorobenzyl)imidazo[1,5-a]pyridin-1-yl]-2,2,2-trifluoroethanone;AI-204/41491653;1-[3-[(4-chlorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-2,2,2-trifluoroethanone;Row139472	338.043375	3.945160000000001	both	mcescaf	pluskal_nencka_mce_5001_M17_id
LDEJSFYGQZEHNO-UHFFFAOYSA-N	LDEJSFYGQZEHNO	Cc1c(Oc2cc(Cl)ncc2)ccc(I)n1	Cc1c(Oc2cc(Cl)ncc2)ccc(I)n1	3-((2-chloropyridin-4-yl)oxy)-6-iodo-2-methylpyridine	3-((2-chloropyridin-4-yl)oxy)-6-iodo-2-methylpyridine;1628184-06-4;3-(2-chloropyridin-4-yl)oxy-6-iodo-2-methylpyridine;3-[(2-chloropyridin-4-yl)oxy]-6-iodo-2-methylpyridine;SCHEMBL16028837;LDEJSFYGQZEHNO-UHFFFAOYSA-N;CS-0090832;E81097	345.936989	2.8557900000000007	positive	mcescaf	pluskal_nencka_mce_5001_M17_id
FCXMWYDQAGGPMC-UHFFFAOYSA-N	FCXMWYDQAGGPMC	Cc1cc(C)cc(-c2nn3N=C(c4ccc(Cl)cc4)CSc3n2)c1	Cc1cc(C)cc(-c2nn3N=C(c4ccc(Cl)cc4)CSc3n2)c1	6-(4-chlorophenyl)-2-(3,5-dimethylphenyl)-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine	6-(4-chlorophenyl)-2-(3,5-dimethylphenyl)-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;AP-501/43292842;Row219348	354.070595	3.921280000000003	positive	mcescaf	pluskal_nencka_mce_5001_M17_id
GXPJRRXWTIKZRI-UHFFFAOYSA-N	GXPJRRXWTIKZRI	CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12	CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12	N-methyl-N'-{[2-(3-methylphenyl)-8-oxo-5,6,7,8-tetrahydro-4H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-4-yl]acetyl}urea	N-methyl-N'-{[2-(3-methylphenyl)-8-oxo-5,6,7,8-tetrahydro-4H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-4-yl]acetyl}urea;AO-476/43415536;N-(methylcarbamoyl)-2-[11-(3-methylphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide;Row204858	379.16444	1.55725	both	mcescaf	pluskal_nencka_mce_5001_M18_id
BJNWFEJIYVCIOC-SFHVURJKSA-N	BJNWFEJIYVCIOC	CCCN1CCC(N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1	CCCN1CCC(N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)CC1	4-[2-(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)PYRROLIDIN-1-YL]-1-PROPYLPIPERIDINE	4-[2-(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)PYRROLIDIN-1-YL]-1-PROPYLPIPERIDINE;AKOS025225445	339.242296	3.0482700000000014	both	mcescaf	pluskal_nencka_mce_5001_M18_id
IPITXYVHPYUULP-UHFFFAOYSA-N	IPITXYVHPYUULP	CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1	CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1	1403257-81-7	1403257-81-7;5-bromo-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzoic acid;Benzoic acid, 5-bromo-3-[ethyl(tetrahydro-2H-pyran-4-yl)amino]-2-methyl-;5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid;5-Bromo-3-[ethyl(tetrahydro-2H-pyran-4-yl)amino]-2-methylbenzoic acid;SCHEMBL13276540;IPITXYVHPYUULP-UHFFFAOYSA-N;DTXSID201155626;CS-M2414;MFCD28167869;AKOS037650400;CS-14750;A50982;5-bromo-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzoicacid;Benzoic acid,5-broMo-3-[ethyl(tetrahydro-2H-pyran-4-yl)aMino]-2-Methyl-	341.062656	2.9709900000000014	both	mcescaf	pluskal_nencka_mce_5001_M18_id
HOWUELODSAXZIY-UHFFFAOYSA-N	HOWUELODSAXZIY	CCCCC(=O)NC(=S)Nc1ccccc1N1CCCCC1	CCCCC(=O)NC(=S)Nc1ccccc1N1CCCCC1	N-pentanoyl-N'-[2-(1-piperidinyl)phenyl]thiourea	N-pentanoyl-N'-[2-(1-piperidinyl)phenyl]thiourea;N-{[2-(piperidin-1-yl)phenyl]carbamothioyl}pentanamide;MLS000699940;N-[(2-piperidin-1-ylphenyl)carbamothioyl]pentanamide;CHEMBL1332567;HMS2560K20;STK248204;AKOS000467053;SMR000228869;AN-465/41598364;Row177818	319.171833	2.918880000000001	positive	mcescaf	pluskal_nencka_mce_5001_M18_id
WLNVBPQBZOLGGN-UHFFFAOYSA-N	WLNVBPQBZOLGGN	CC(C)(C)c1ccc(N2Cc3nc4ccccc4cc3C2=O)cc1	CC(C)(C)c1ccc(N2Cc3nc4ccccc4cc3C2=O)cc1	AP-355/43470162	AP-355/43470162;2-(4-tert-butylphenyl)-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one;Row218124	316.157563	3.719540000000003	positive	mcescaf	pluskal_nencka_mce_5001_M18_id
INTQGEUKKBFGGD-UHFFFAOYSA-N	INTQGEUKKBFGGD	CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(=O)n(C)c(=O)n1C	CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(=O)n(C)c(=O)n1C	AKOS040854187	AKOS040854187;Row70865	366.226705	2.5864700000000003	positive	mcescaf	pluskal_nencka_mce_5001_M18_id
FJOLYGUXRNNOSH-VXLYETTFSA-N	FJOLYGUXRNNOSH	CN(C)c1ccc(C=Nc2nnc(-c3cc4c(cc3)OCO4)s2)cc1	CN(C)c1ccc(/C=N/c2nnc(-c3cc4c(cc3)OCO4)s2)cc1	N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[4-(dimethylamino)benzylidene]amine	N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[4-(dimethylamino)benzylidene]amine;AKOS001721191;AG-205/33674058;SR-01000204440;SR-01000204440-1;4-[(E)-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]iminomethyl]-N,N-dimethylaniline;Row117029	352.099397	1.62963	missing	mcescaf	pluskal_nencka_mce_5001_M18_id
CIOSQYMQHWWBFO-UHFFFAOYSA-N	CIOSQYMQHWWBFO	Cc1c(C)c2c(o1)c(C)c1oc(=O)c(CC(=O)N3CCC(C(N)=O)CC3)c(C)c1c2	Cc1c(C)c2c(o1)c(C)c1oc(=O)c(CC(=O)N3CCC(C(N)=O)CC3)c(C)c1c2	1-[(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]piperidine-4-carboxamide	1-[(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]piperidine-4-carboxamide;859112-10-0;EiM07-28445;STL463414;AKOS016379027;1-(2-{2,3,5,9-TETRAMETHYL-7-OXO-7H-FURO[3,2-G]CHROMEN-6-YL}ACETYL)PIPERIDINE-4-CARBOXAMIDE	410.184172	2.8087800000000014	both	mcescaf	pluskal_nencka_mce_5001_M18_id
LKJJUICFLVYDJQ-UHFFFAOYSA-N	LKJJUICFLVYDJQ	O=C(O)c1c(Nc2c(F)cc(I)cc2)cncc1	O=C(O)c1c(Nc2c(F)cc(I)cc2)cncc1	885588-03-4	885588-03-4;3-((2-Fluoro-4-iodophenyl)amino)isonicotinic acid;3-[(2-fluoro-4-iodophenyl)amino]isonicotinic acid;3-(2-fluoro-4-iodophenylamino)isonicotinic acid;3-(2-Fluoro-4-iodoanilino)pyridine-4-carboxylic acid;Pimasertib metabolite M358;5EQ329N80I;MFCD22575002;3-((2-Fluoro-4-iodophenyl)amino)pyridine-4-carboxylic acid;4-Pyridinecarboxylic acid, 3-((2-fluoro-4-iodophenyl)amino)-;3-[(2-Fluoro-4-iodophenyl)amino]pyridine-4-carboxylic acid;C12H8FIN2O2;3-((2-Fluoro-4-iodophenyl)amino)isonicotinicacid;UNII-5EQ329N80I;SCHEMBL1488238;DTXSID40730874;LKJJUICFLVYDJQ-UHFFFAOYSA-N;CS-B0946;AKOS016000376;DS-5429;SB83688;SY273434;W17707;3-(2-Fluoro-4-iodo-phenylamino)-isonicotinic acid	357.961454	2.4511700000000003	both	mcescaf	pluskal_nencka_mce_5001_M19_id
FHYUCVALEHTURJ-UHFFFAOYSA-N	FHYUCVALEHTURJ	CCOc1c(OC)cc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1	CCOc1c(OC)cc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1	1-{6-[(4-ETHOXY-3-METHOXYPHENYL)METHYL]-5H,6H,7H,8H-PYRIDO[4,3-D]PYRIMIDIN-2-YL}-4-METHYLPIPERAZINE	1-{6-[(4-ETHOXY-3-METHOXYPHENYL)METHYL]-5H,6H,7H,8H-PYRIDO[4,3-D]PYRIMIDIN-2-YL}-4-METHYLPIPERAZINE;AKOS002008127	397.247775	0.7244400000000015	positive	mcescaf	pluskal_nencka_mce_5001_M19_id
WADDEDCVBQJPJA-UHFFFAOYSA-N	WADDEDCVBQJPJA	Cc1cc(C(=O)Nc2nc3c(CNCC3)s2)no1	Cc1cc(C(=O)Nc2nc3c(CNCC3)s2)no1	CHEMBL4888584	"CHEMBL4888584;1396877-35-2;Row65019;5-methyl-N-(4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)isoxazole-3-carboxamide hydrochloride;5-METHYL-N-{4H,5H,6H,7H-[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL}-1,2-OXAZOLE-3-CARBOXAMIDE HYDROCHLORIDE;AKOS026700195;F2145-0896;""5-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1,2-oxazole-3-carboxamide;hydrochloride"""	264.068097	0.7380699999999999	positive	mcescaf	pluskal_nencka_mce_5001_M19_id
FRTCLJNNBRQZBN-UHFFFAOYSA-N	FRTCLJNNBRQZBN	Cc1cc(NC(=O)c2cc(Br)cnc2)cc(-c2nc3ccccc3o2)c1O	Cc1cc(NC(=O)c2cc(Br)cnc2)cc(-c2nc3ccccc3o2)c1O	N-[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-5-bromonicotinamide	N-[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-5-bromonicotinamide;STK319852;AKOS000453821;AP-970/43482202;N-[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-5-bromopyridine-3-carboxamide;Row228224	423.021853	3.1577400000000018	negative	mcescaf	pluskal_nencka_mce_5001_M19_id
PSAZQNYMZZFYOE-UHFFFAOYSA-N	PSAZQNYMZZFYOE	Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c3c2cccn3)c1	Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c3c2cccn3)c1	N-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide	N-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide;AKOS021889002	301.088498	1.95408	both	mcescaf	pluskal_nencka_mce_5001_M19_id
TWAMUNJARIDRQY-UHFFFAOYSA-N	TWAMUNJARIDRQY	CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1	CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1	927640-19-5	927640-19-5;3-[(dimethylsulfamoyl)amino]phenyl piperidine-1-carboxylate;[3-(dimethylsulfamoylamino)phenyl] piperidine-1-carboxylate;3-((N,N-dimethylsulfamoyl)amino)phenyl piperidine-1-carboxylate;AKOS024482205;VU0610248-1;AP-124/43383216;F3316-0113;Z1686554159;3-{[(dimethylamino)sulfonyl]amino}phenyl 1-piperidinecarboxylate;Row210519	327.125277	1.0465799999999998	both	mcescaf	pluskal_nencka_mce_5001_M19_id
KZSOIBBYJGGXFP-UHFFFAOYSA-N	KZSOIBBYJGGXFP	CCn1c(=O)c2ccnn2c2c1cc(C(=O)N1CCC(C)CC1)cc2	CCn1c(=O)c2ccnn2c2c1cc(C(=O)N1CCC(C)CC1)cc2	5-ETHYL-7-(4-METHYLPIPERIDINE-1-CARBONYL)-4H,5H-PYRAZOLO[1,5-A]QUINOXALIN-4-ONE	5-ETHYL-7-(4-METHYLPIPERIDINE-1-CARBONYL)-4H,5H-PYRAZOLO[1,5-A]QUINOXALIN-4-ONE;AKOS024450382	338.174276	2.743750000000001	positive	mcescaf	pluskal_nencka_mce_5001_M19_id
QTMAWTCQLVAXMH-UHFFFAOYSA-N	QTMAWTCQLVAXMH	O=C(NCc1ccccc1F)c1cc2c(cc1)N(C1CC1)C(=O)c1c(nccc1)S2	O=C(NCc1ccccc1F)c1cc2c(cc1)N(C1CC1)C(=O)c1c(nccc1)S2	6-cyclopropyl-N-(2-fluorobenzyl)-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide	6-cyclopropyl-N-(2-fluorobenzyl)-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide;AKOS024445577;6-cyclopropyl-N~9~-(2-fluorobenzyl)-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide	419.110376	3.6637400000000016	both	mcescaf	pluskal_nencka_mce_5001_M19_id
ZTAVANUTRVDECD-UHFFFAOYSA-N	ZTAVANUTRVDECD	CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1	CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1	N-CYCLOHEXYL-4-(4-METHYL-1,1-DIOXIDO-5-PHENYL-3-ISOTHIAZOLYL)-1,4-DIAZEPANE-1-CARBOXAMIDE	N-CYCLOHEXYL-4-(4-METHYL-1,1-DIOXIDO-5-PHENYL-3-ISOTHIAZOLYL)-1,4-DIAZEPANE-1-CARBOXAMIDE;AKOS021765755;N~1~-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1H-1lambda~6~-isothiazol-3-yl)-1,4-diazepane-1-carboxamide	430.203862	3.154790000000002	both	mcescaf	pluskal_nencka_mce_5001_M20_id
JNQMKLDOOMLCNE-UHFFFAOYSA-N	JNQMKLDOOMLCNE	CN1CCC(Cn2nc(I)c3c(N)ncnc32)CC1	CN1CCC(Cn2nc(I)c3c(N)ncnc32)CC1	1411763-96-6	1411763-96-6;3-Iodo-1-[(1-methyl-4-piperidinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine;3-Iodo-1-((1-methylpiperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;SCHEMBL17936188;AKOS027454397;CS-15747;CS-0042288;D72209;3-Iodo-1-(1-methyl-piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine	372.055943	0.5458699999999997	positive	mcescaf	pluskal_nencka_mce_5001_M20_id
APLUSNCKVSWRLA-UHFFFAOYSA-N	APLUSNCKVSWRLA	CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1	CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1	1440753-74-1	1440753-74-1;1-Piperidinecarboxylic acid, 4-[2-hydroxy-1-(2-phenyl-1H-benzimidazol-1-yl)ethyl]-, 1,1-dimethylethyl ester;tert-Butyl 4-(2-hydroxy-1-(2-phenyl-1H-benzo[d]imidazol-1-yl)ethyl)piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate;SCHEMBL15478943;CS-M2848;AKOS037650441;CS-14816;C12780;tert-Butyl4-(2-hydroxy-1-(2-phenyl-1H-benzo[d]imidazol-1-yl)ethyl)piperidine-1-carboxylate;1-Piperidinecarboxylic acid,4-[2-hydroxy-1-(2-phenyl-1H-benziMidazol-1-yl)ethyl]-,1,1-diMethylethyl ester	421.236542	4.075360000000003	both	mcescaf	pluskal_nencka_mce_5001_M20_id
IWIPOXSHIIAUKI-GFCCVEGCSA-N	IWIPOXSHIIAUKI	CC(C)(C)OC(=O)N1CCCC1c1cc(Br)cnc1	CC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(Br)cnc1	(R)-tert-butyl 2-(5-bromopyridin-3-yl)pyrrolidine-1-carboxylate	(R)-tert-butyl 2-(5-bromopyridin-3-yl)pyrrolidine-1-carboxylate;2070009-68-4;CS-B0816;VHD00968;AKOS037649737;CS-13531;(R)-tert-butyl2-(5-bromopyridin-3-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(5-bromopyridin-3-yl)pyrrolidine-1-carboxylate	326.06299	3.8613900000000014	positive	mcescaf	pluskal_nencka_mce_5001_M20_id
FLJCJPKXJWRZJB-UHFFFAOYSA-N	FLJCJPKXJWRZJB	Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1	Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1	137977-97-0	137977-97-0;1-(4-Amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one;1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one;1-(4-AMINO-2-METHYLBENZOYL)-7-CHLORO-3,4-DIHYDRO-2H-1-BENZAZEPIN-5-ONE;5H-1-Benzazepin-5-one, 1-(4-amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-;1,2,3,4-Tetrahydro-1-(4-amino-2-methylbenzoyl)-7-chloro-5H-1-benzazepin-5-one;1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine;FLJCJPKXJWRZJB-UHFFFAOYSA-N;ZQM32LG67U;SCHEMBL1291366;DTXSID70599037;CS-B1535;MFCD19440799;AKOS016005024;AC-25523;CS-13449;AM20090730;FT-0696492;1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one	328.097855	2.928570000000001	positive	mcescaf	pluskal_nencka_mce_5001_M20_id
JVAJLQYHBIGVAI-UHFFFAOYSA-N	JVAJLQYHBIGVAI	CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)sc2c1CCCC2	CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)sc2c1CCCC2	AKOS000575980	AKOS000575980;ethyl 2-[[2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-({[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Row132885	495.139882	3.3517300000000017	both	mcescaf	pluskal_nencka_mce_5001_M20_id
VURQQDXNTZYAMN-UHFFFAOYSA-N	VURQQDXNTZYAMN	CCOC(=O)c1cn(C2CCCCO2)nc1I	CCOC(=O)c1cn(C2CCCCO2)nc1I	1190060-37-7	1190060-37-7;ethyl 3-iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole-4-carboxylate;ethyl 3-iodo-1-(oxan-2-yl)pyrazole-4-carboxylate;3-Iodo-1-(tetrahydro-pyran-2-yl)-1H-pyrazole-4-carboxylic acid ethyl ester;MFCD19443479;ethyl 3-iodo-1-(oxan-2-yl)-1H-pyrazole-4-carboxylate;SCHEMBL1074409;VURQQDXNTZYAMN-UHFFFAOYSA-N;CS-M3428;AKOS027253775;PB48725;1H-Pyrazole-4-carboxylic acid, 3-iodo-1-(tetrahydro-2H-pyran-2-yl)-, ethyl ester;CS-13444;SY321865;ethyl 3-iodo-1-tetrahydropyran-2-yl-pyrazole-4-carboxylate;ethyl3-iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole-4-carboxylate	350.01274	2.30879	missing	mcescaf	pluskal_nencka_mce_5001_M20_id
NZQDSIFUFRNVJQ-UHFFFAOYSA-N	NZQDSIFUFRNVJQ	COc1ccc(-c2cn3c4c(nc3n2-c2c3OCCOc3ccc2)n(C)c(=O)n(C)c4=O)cc1	COc1ccc(-c2cn3c4c(nc3n2-c2c3OCCOc3ccc2)n(C)c(=O)n(C)c4=O)cc1	8-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-(4-methoxyphenyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione	8-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-(4-methoxyphenyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione;ChemDiv1_028183;MixCom6_000375;Oprea1_559662;HMS667B01;STK766144;AKOS001750082;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione;AG-205/41004644;SR-01000535481;SR-01000535481-1;8-(2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)-7-(4-METHOXYPHENYL)-1,3-DIMETHYL-1H,2H,3H,4H,8H-IMIDAZO[1,2-G]PURINE-2,4-DIONE;Row118919	459.154269	1.3222899999999995	positive	mcescaf	pluskal_nencka_mce_5001_M20_id
RZEDXUGEXVCOBJ-UHFFFAOYSA-N	RZEDXUGEXVCOBJ	Cc1c(Cc2c(C(=O)O)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1	Cc1c(Cc2c(C(=O)O)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1	733810-92-9	733810-92-9;1-Isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid;1-isopropyl-3-methyl-6-((5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid;3-methyl-6-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2,4-dioxo-1-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid;SCHEMBL5099894;RZEDXUGEXVCOBJ-UHFFFAOYSA-N;CS-0015429;A50826;3-methyl-6-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}-2,4-dioxo-1-(propan-2-yl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-5-carboxylic acid	430.092261	3.7797300000000016	both	mcescaf	pluskal_nencka_mce_5001_M21_id
GJWACDPQHOPUNW-UHFFFAOYSA-N	GJWACDPQHOPUNW	O=C1N=C2N=CC=CC2C(O)=C1C(=O)NCc1c(F)cc(F)cc1	O=C1N=C2N=CC=CC2C(O)=C1C(=O)NCc1c(F)cc(F)cc1	N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide	N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide	331.076848	1.53389	missing	mcescaf	pluskal_nencka_mce_5001_M21_id
MHHFXMZMCYWCJQ-UHFFFAOYSA-N	MHHFXMZMCYWCJQ	Cc1c(O)c2c(n(C)c1=O)n(-c1c(F)cc(I)cc1)c(=O)n(C1CC1)c2=O	Cc1c(O)c2c(n(C)c1=O)n(-c1c(F)cc(I)cc1)c(=O)n(C1CC1)c2=O	3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione	3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione;871700-24-2;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;C18H15FIN3O4;SCHEMBL1419565;MHHFXMZMCYWCJQ-UHFFFAOYSA-N;AMY30034;BCP14468;CS-M0422;WJB70024;MFCD18207185;AKOS027339727;DS-12381;FT-0700877;F11735;3-cyclopropyl-1-(2-fluoro-4-iodo phenyl)-5-hydroxy-6,8-dimethyl pyrido[2,3-d]pyrimidine-2,4,7(1h,3h,8h) trione;3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethyl-1H,8H-pyrido[2,3-d]pyrimidine-2,4,7-trione	483.009132	3.5078400000000016	positive	mcescaf	pluskal_nencka_mce_5001_M21_id
QPYMAJCNIWENID-UHFFFAOYSA-N	QPYMAJCNIWENID	COc1cc2c(C)nc(NC3=NCN(C4CCCCCC4)CN3)nc2cc1	COc1cc2c(C)nc(NC3=NCN(C4CCCCCC4)CN3)nc2cc1	N-(5-cycloheptyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-6-methoxy-4-methylquinazolin-2-amine	N-(5-cycloheptyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-6-methoxy-4-methylquinazolin-2-amine;725218-94-0;STK167479;STK640778;AKOS002235861;AKOS005572516;5-cycloheptyl-N-[(2Z)-6-methoxy-4-methylquinazolin-2(1H)-ylidene]-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine	368.23246	1.93157	missing	mcescaf	pluskal_nencka_mce_5001_M21_id
CFBUZOUXXHZCFB-UHFFFAOYSA-N	CFBUZOUXXHZCFB	COc1c(OC2CCCC2)cc(C2(C#N)CCC(C(=O)O)CC2)cc1	COc1c(OC2CCCC2)cc(C2(C#N)CCC(C(=O)O)CC2)cc1	Cilomilast	Cilomilast;153259-65-5;Ariflo;SB-207499;SB 207499;Cilomelast;SB207499;Cilomilast-d9;CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID;153259-69-9;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;8ATB1C1R6X;cis-4-Cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)cyclohexanecarboxylic acid;CHEMBL511115;164414-71-5;DTXSID6046686;trans-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid;NCGC00167520-01;4-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)cyclohexane-1-carboxylic acid;Cilomilast [USAN:INN];CIO;4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid,4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]-, trans-;Ariflo (TN);1794779-92-2;UNII-8ATB1C1R6X;Cilomilast (JAN/USAN/INN);1xlx;1xom;cis-4-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexanecarboxylic acid;cis-4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-4-cyanocyclohexane-1-carboxylic acid;CILOMILAST [MI];CILOMILAST [INN];CILOMILAST [JAN];CILOMILAST [USAN];CILOMILAST [VANDF];CILOMILAST [MART.];CILOMILAST [WHO-DD];SCHEMBL26372;SCHEMBL27515;SCHEMBL27516;CHEMBL27220;CHEMBL32854;Cilomilast (SB-207499);GTPL7407;DTXCID4026686;SCHEMBL13777301;BDBM14773;CHEBI:94683;DTXSID40861410;BCPP000280;GLXC-25763;HMS3654F10;HMS3884K17;BCP02394;Cilomilast, SB 207499, Ariflo;CS-B1491;EX-A1554;Tox21_112517;BDBM50346088;PDSP1_001287;PDSP2_001271;s1455;AKOS015967197;AT10133;BCP9000529;CCG-267954;CS-0470;DB03849;SB19573;Cyclohexanecarboxylic acid, 4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)-, cis-;NCGC00167520-03;NCGC00167520-06;NCGC00390705-01;NCGC00485415-01;CS-15164;HY-10790;MS-25260;CAS-153259-65-5;FT-0665037;SW219280-1;C13118;D01704;A809409;J-008995;J-520044;Q5120034;BRD-K62982419-001-01-2;6-(3,4-Dimethoxy-phenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one;4-Cyano-3-cyclopentyloxy-4-(4-methoxy-phenyl)-cyclohexanecarboxylic acid;4-Cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)cyclohexanecarboxylic acid;4-Cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)-cyclohexanecarboxylic acid;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-cyclohexanecarboxylic acid;(1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)cyclohexane-1-carboxylic acid;(1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphenyl)cyclohexanecarboxylic acid;(1s,4s)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-Cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)-cyclohexanecarboxylic acid (Ariflo);4-Cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)-cyclohexanecarboxylic acid methyl ester;4-Cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)-cyclohexanecarboxylic acid(Ariflo);4-Cyano-4beta-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid;4alpha-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1beta-carboxylic acid;trans-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylicacid	343.178358	3.0732500000000007	negative	mcescaf	pluskal_nencka_mce_5001_M21_id
LEIMRLYLUFRUDY-UHFFFAOYSA-N	LEIMRLYLUFRUDY	CCOC(=O)N1CCN(C(=O)C2CCC(C(=O)N3CCN(C(=O)OCC)CC3)CC2)CC1	CCOC(=O)N1CCN(C(=O)C2CCC(C(=O)N3CCN(C(=O)OCC)CC3)CC2)CC1	diethyl 4,4'-(1,4-cyclohexanediyldicarbonyl)di(1-piperazinecarboxylate)	diethyl 4,4'-(1,4-cyclohexanediyldicarbonyl)di(1-piperazinecarboxylate);SMR000082110;MLS000052582;MLS001384796;STL064132;AKOS000498911;ethyl 4-[4-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazine-1-carboxylate;AN-329/42812176;diethyl 4,4'-(cyclohexane-1,4-diyldicarbonyl)dipiperazine-1-carboxylate;ethyl 4-[(4-{[4-(ethoxycarbonyl)-1-piperazinyl]carbonyl}cyclohexyl)carbonyl]-1-piperazinecarboxylate;Row172580	452.263485	1.3942000000000003	missing	mcescaf	pluskal_nencka_mce_5001_M21_id
VQPASJCFULXAOW-SNVBAGLBSA-N	VQPASJCFULXAOW	CCc1c(OC2CCN(C(=O)OC(C)(C)C)C2)nc(Br)c(C#N)n1	CCc1c(O[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc(Br)c(C#N)n1	(R)-tert-butyl 3-((6-bromo-5-cyano-3-ethylpyrazin-2-yl)oxy)pyrrolidine-1-carboxylate	(R)-tert-butyl 3-((6-bromo-5-cyano-3-ethylpyrazin-2-yl)oxy)pyrrolidine-1-carboxylate;2444046-02-8;CS-M3638;AKOS037651745;CS-17276;E82960;tert-Butyl (R)-3-((6-bromo-5-cyano-3-ethylpyrazin-2-yl)oxy)pyrrolidine-1-carboxylate	396.079703	2.4895500000000004	missing	mcescaf	pluskal_nencka_mce_5001_M21_id
REZKOXAWNJNGGL-UHFFFAOYSA-N	REZKOXAWNJNGGL	O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)NC(=O)Nc1ccccc1	O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)NC(=O)Nc1ccccc1	N-phenyl-N'-[({5-(4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]urea	N-phenyl-N'-[({5-(4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]urea;AO-476/41839670;N-(phenylcarbamoyl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide;Row203847	498.108579	3.6751400000000016	both	mcescaf	pluskal_nencka_mce_5001_M21_id
YXBOMELQHURSQJ-UHFFFAOYSA-N	YXBOMELQHURSQJ	Cc1nnc2CC=C(c3ccc(Cl)cc3)c3ccccc3-n12	Cc1nnc2CC=C(c3ccc(Cl)cc3)c3ccccc3-n12	1588522-03-5	1588522-03-5;6-(4-Chlorophenyl)-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a]azepine;4H-[1,2,4]Triazolo[4,3-a][1]benzazepine, 6-(4-chlorophenyl)-1-methyl-;6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;SCHEMBL16962967;YXBOMELQHURSQJ-UHFFFAOYSA-N;CS-M3479;AKOS037650599;CS-15050;C13007	307.087625	3.8080700000000025	positive	mcescaf	pluskal_nencka_mce_5001_M22_id
IPLIFRDWZSFUGS-UHFFFAOYSA-N	IPLIFRDWZSFUGS	Cc1c(C)n2c3c(nc2n1CCN1CCN(C(=O)c2ccco2)CC1)n(C)c(=O)n(C)c3=O	Cc1c(C)n2c3c(nc2n1CCN1CCN(C(=O)c2ccco2)CC1)n(C)c(=O)n(C)c3=O	8-(2-(4-(furan-2-carbonyl)piperazin-1-yl)ethyl)-1,3,6,7-tetramethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione	8-(2-(4-(furan-2-carbonyl)piperazin-1-yl)ethyl)-1,3,6,7-tetramethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione;SCHEMBL23269340;AKOS001406952;UPCMLD0ENAT5869962:001;F3259-0198;Z246669818;6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione;923484-35-9;Row88811	453.212452	1.34726	positive	mcescaf	pluskal_nencka_mce_5001_M22_id
ZVHYMSMKXHSFLB-UHFFFAOYSA-N	ZVHYMSMKXHSFLB	Cc1nn(C(=O)OC(C)(C)C)c2c1cc(Br)cn2	Cc1nn(C(=O)OC(C)(C)C)c2c1cc(Br)cn2	916258-24-7	916258-24-7;tert-Butyl 5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 5-bromo-3-methylpyrazolo[3,4-b]pyridine-1-carboxylate;ZVHYMSMKXHSFLB-UHFFFAOYSA-N;C12H14BrN3O2;SCHEMBL5060972;DTXSID10693740;MFCD13183735;tert-Butyl5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine-1-carboxylate;AKOS015951367;DS-4212;CS-0119300;A860290;1-N-Boc-5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine	311.026939	2.802290000000001	missing	mcescaf	pluskal_nencka_mce_5001_M22_id
OAXNHADLFJKDQA-UHFFFAOYSA-N	OAXNHADLFJKDQA	CC(C)(C)OC(=O)N1CCN(c2nn3c(-c4ccco4)nnc3cc2)CC1	CC(C)(C)OC(=O)N1CCN(c2nn3c(-c4ccco4)nnc3cc2)CC1	tert-butyl 4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate	tert-butyl 4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;2640822-26-8;AKOS040693955;F1909-1790;Row80243	370.175339	1.46656	positive	mcescaf	pluskal_nencka_mce_5001_M22_id
ACOQCRWPQYUNSU-UHFFFAOYSA-N	ACOQCRWPQYUNSU	OC1(c2cc3ccccc3nc2Cl)CCN(Cc2ccccc2)CC1	OC1(c2cc3ccccc3nc2Cl)CCN(Cc2ccccc2)CC1	783368-13-8	783368-13-8;1-benzyl-4-(2-chloroquinolin-3-yl)piperidin-4-ol;3-(1-Benzyl-4-hydroxypiperidin-4-yl)-2-chloroquinoline;4-Piperidinol, 4-(2-chloro-3-quinolinyl)-1-(phenylmethyl)-;SCHEMBL1817272;DTXSID80593829;ACOQCRWPQYUNSU-UHFFFAOYSA-N;CS-B1590;AKOS030550428;AS-70706;FT-0762359;C13184;1-benzyl-4-(2-chloro-quinolin-3-yl)-piperidin-4-ol	352.134241	3.833960000000002	positive	mcescaf	pluskal_nencka_mce_5001_M22_id
IKNZKDSAYXMKKQ-UHFFFAOYSA-N	IKNZKDSAYXMKKQ	CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C	CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C	302804-45-1	302804-45-1;ethyl 2-(5,6-dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate;ETHYL 2-(5,6-DIMETHYL-1,3-DIOXO-1,3,3A,4,7,7A-HEXAHYDRO-2H-ISOINDOL-2-YL)-4,5-DIMETHYL-3-THIOPHENECARBOXYLATE;CBMicro_038971;MLS000526125;CHEMBL1565967;HMS2469C12;CCG-21081;STK951592;AKOS000647320;AKOS016318612;ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate;SMR000116599;BIM-0038791.P001;EU-0012695;SR-01000500015;SR-01000500015-1;F1065-0464;2-(5,6-Dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester;ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-2(3H)-yl)-4,5-dimethylthiophene-3-carboxylate;Row79581	361.134779	3.232700000000002	positive	mcescaf	pluskal_nencka_mce_5001_M22_id
GNMAYYCMPYARII-ZANVPECISA-N	GNMAYYCMPYARII	CC1Nc2c(ccc(C#N)c2)NC(=O)C1NC(=O)OC(C)(C)C	C[C@@H]1Nc2c(ccc(C#N)c2)NC(=O)[C@H]1NC(=O)OC(C)(C)C	1466558-30-4	1466558-30-4;TERT-BUTYL ((3S,4S)-7-CYANO-4-METHYL-2-OXO-2,3,4,5-TETRAHYDRO-1H-BENZO[B][1,4]DIAZEPIN-3-YL)CARBAMATE;tert-Butyl((3S,4S)-7-cyano-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)carbamate;SCHEMBL17001157;GNMAYYCMPYARII-ZANVPECISA-N;AKOS027333701;CS-15928;CS-0067475;tert-butyl(3S,4S)-7-cyano-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-ylcarbamate	316.15354	1.388149999999999	negative	mcescaf	pluskal_nencka_mce_5001_M22_id
XEZLBMHDUXSICI-UHFFFAOYSA-N	XEZLBMHDUXSICI	CCN1CCC(Oc2c3c(cnc2C#N)[nH]c2c3cccn2)CC1	CCN1CCC(Oc2c3c(cnc2C#N)[nH]c2c3cccn2)CC1	GDC-0425	GDC-0425;1200129-48-1;4N173XZ7SX;RG-7602;5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;9H-Pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile, 5-((1-ethyl-4-piperidinyl)oxy)-;1627539-18-7;UNII-4N173XZ7SX;SCHEMBL12666573;GDC0425;NSC791163;RG7602;DB14791;NSC-791163;SB19115;HY-19926;MS-24755;CS-0016930;E77319;3-[(1-ethylpiperidin-4-yl)oxy]-5,8,10-triazatricyclo[7.4.0.0,trideca-1(13),2,4,6,9,11-hexaene-4-carbonitrile	321.15896	1.47192	both	mcescaf	pluskal_nencka_mce_5001_M22_id
ZHNRRHVEWUECIL-UHFFFAOYSA-N	ZHNRRHVEWUECIL	CCn1c(C)cc(O)c(C(c2cccs2)N2CCCCC2)c1=O	CCn1c(C)cc(O)c(C(c2cccs2)N2CCCCC2)c1=O	939242-75-8	939242-75-8;1-ethyl-4-hydroxy-6-methyl-3-(piperidin-1-yl(thiophen-2-yl)methyl)pyridin-2(1H)-one;1-ethyl-4-hydroxy-6-methyl-3-[(piperidin-1-yl)(thiophen-2-yl)methyl]-1,2-dihydropyridin-2-one;F2074-0494;AKOS002389471;SR-01000910494;SR-01000910494-1;1-ethyl-4-hydroxy-6-methyl-3-[piperidin-1-yl(thiophen-2-yl)methyl]pyridin-2-one;Row77729	332.155849	3.792370000000002	missing	mcescaf	pluskal_nencka_mce_5001_N3_id
UEPZFYVUMGXXSH-FOKLQQMPSA-N	UEPZFYVUMGXXSH	CC(=NN1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	C/C(=N\N1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	AC1NSOSS	AC1NSOSS;2-(1,3-benzothiazol-2-yl)-4-[N-(4-methyl-1-piperazinyl)ethanimidoyl]-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one;DTXSID20416689;STK563695;STL023688;AKOS000623974;AKOS005489035;AJ-292/14243002;SR-01000314557;SR-01000314557-1;1-(1,3-benzothiazol-2-yl)-4-[(1E)-N-(4-methylpiperazin-1-yl)ethanimidoyl]-3-(trifluoromethyl)-1H-pyrazol-5-ol;2-(1,3-benzothiazol-2-yl)-4-[(1E)-N-(4-methylpiperazin-1-yl)ethanimidoyl]-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one;Row140365	424.129315	2.937540000000001	both	mcescaf	pluskal_nencka_mce_5001_N3_id
BWLHGMWRQVRFDU-UHFFFAOYSA-N	BWLHGMWRQVRFDU	CCOc1c(OCc2ccccc2F)ccc(C2C(C(=O)OC)=C(C)Nc3ncnn32)c1	CCOc1c(OCc2ccccc2F)ccc(C2C(C(=O)OC)=C(C)Nc3ncnn32)c1	methyl 7-{3-ethoxy-4-[(2-fluorobenzyl)oxy]phenyl}-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate	methyl 7-{3-ethoxy-4-[(2-fluorobenzyl)oxy]phenyl}-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate;STL582408;AKOS000630004;AKOS016200708;AG-670/42188548;methyl 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate;Row122731	438.170333	2.4419500000000003	both	mcescaf	pluskal_nencka_mce_5001_N3_id
YDAIKMGKBVCHCZ-UHFFFAOYSA-N	YDAIKMGKBVCHCZ	CCCCOc1c(S(=O)(=O)n2ccnc2)cc(C(C)C)c(C)c1	CCCCOc1c(S(=O)(=O)n2ccnc2)cc(C(C)C)c(C)c1	butyl 2-(1H-imidazol-1-ylsulfonyl)-4-isopropyl-5-methylphenyl ether	butyl 2-(1H-imidazol-1-ylsulfonyl)-4-isopropyl-5-methylphenyl ether;941009-24-1;1-(2-butoxy-4-methyl-5-propan-2-ylphenyl)sulfonylimidazole;AKOS002302053;AP-263/43417899;Z969650992;Row215321	336.150764	3.050980000000002	positive	mcescaf	pluskal_nencka_mce_5001_N3_id
DEWAZFATOBSVFH-UHFFFAOYSA-N	DEWAZFATOBSVFH	CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1	CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1	1431698-03-1	1431698-03-1;N-propyl-3-(1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-5-yl)iMidazo[1,2-b]pyridazin-6-aMine;N-propyl-3-(1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-5-yl)imi;3-[1-(oxan-2-yl)indazol-5-yl]-N-propylimidazo[1,2-b]pyridazin-6-amine;DTXSID001120639;CS-B0856;AKOS037651418;CS-16874;D72311;Imidazo[1,2-b]pyridazin-6-amine, N-propyl-3-[1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-5-yl]-	376.201159	2.863740000000001	positive	mcescaf	pluskal_nencka_mce_5001_N3_id
QZHDWPBISYOLPT-UHFFFAOYSA-N	QZHDWPBISYOLPT	O=C(C1=C2c3ccccc3S(=O)(=O)N2CC1)N1CCOCC1	O=C(C1=C2c3ccccc3S(=O)(=O)N2CC1)N1CCOCC1	AN-584/43492335	AN-584/43492335;1-(4-morpholinylcarbonyl)-2,3-dihydropyrrolo[1,2-b][1,2]benzisothiazole 5,5-dioxide;Row182873	320.083078	0.5017800000000001	positive	mcescaf	pluskal_nencka_mce_5001_N3_id
GAEIWMOTDILRQH-UHFFFAOYSA-N	GAEIWMOTDILRQH	CCCCN(C(=O)c1cc2c(ccc(C)n2)o1)c1ccccc1	CCCCN(C(=O)c1cc2c(ccc(C)n2)o1)c1ccccc1	N-butyl-5-methyl-N-phenylfuro[3,2-b]pyridine-2-carboxamide	N-butyl-5-methyl-N-phenylfuro[3,2-b]pyridine-2-carboxamide;941881-23-8;AKOS024642517;F2348-0236;Row97094	308.152478	3.6646700000000014	positive	mcescaf	pluskal_nencka_mce_5001_N3_id
AHYDXWXIFHIGFL-UHFFFAOYSA-N	AHYDXWXIFHIGFL	CC(C)NC(=O)C1CCC(Cn2c(=O)c3c(ccs3)n(Cc3ccccc3Cl)c2=O)CC1	CC(C)NC(=O)C1CCC(Cn2c(=O)c3c(ccs3)n(Cc3ccccc3Cl)c2=O)CC1	932554-23-9	932554-23-9;4-((1-(2-chlorobenzyl)-2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)-N-isopropylcyclohexanecarboxamide;AKOS002038819;VU0512202-1;F3167-1275;4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide;Row94543	473.15399	5.574050000000006	missing	mcescaf	pluskal_nencka_mce_5001_N3_id
RUCKNMUPEGWDPI-UHFFFAOYSA-N	RUCKNMUPEGWDPI	O=C(NC1CC1)c1cnc(N2CCC(NCc3cc(F)c(F)cc3)C2)cc1	O=C(NC1CC1)c1cnc(N2CCC(NCc3cc(F)c(F)cc3)C2)cc1	N-CYCLOPROPYL-6-(3-{[(3,4-DIFLUOROPHENYL)METHYL]AMINO}PYRROLIDIN-1-YL)PYRIDINE-3-CARBOXAMIDE	N-CYCLOPROPYL-6-(3-{[(3,4-DIFLUOROPHENYL)METHYL]AMINO}PYRROLIDIN-1-YL)PYRIDINE-3-CARBOXAMIDE;AKOS021965394	372.176168	2.13047	positive	mcescaf	pluskal_nencka_mce_5001_N4_id
ROTBXTQPYOVNKE-UHFFFAOYSA-N	ROTBXTQPYOVNKE	Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCN1CCCCC1	Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCN1CCCCC1	330818-23-0	330818-23-0;3-methyl-8-piperidin-1-yl-7-(2-piperidin-1-ylethyl)purine-2,6-dione;Oprea1_287857;CCG-17284;STK541268;AKOS000716345;SR-01000444239;SR-01000444239-1;F0801-0025;3-ME-8-(1-PIPERIDINYL)-7-(2-(1-PIPERIDINYL)ET)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;3-methyl-8-(piperidin-1-yl)-7-(2-(piperidin-1-yl)ethyl)-1H-purine-2,6(3H,7H)-dione;3-methyl-8-(piperidin-1-yl)-7-[2-(piperidin-1-yl)ethyl]-3,7-dihydro-1H-purine-2,6-dione;Row123953	360.227374	1.8902499999999995	positive	mcescaf	pluskal_nencka_mce_5001_N4_id
OVKZMCCULVJECN-UHFFFAOYSA-N	OVKZMCCULVJECN	COCCCNC(=O)c1cc(-c2cc(OC)c(OC)cc2)nc2n[nH]c(-c3ccc(OC)cc3)c12	COCCCNC(=O)c1cc(-c2cc(OC)c(OC)cc2)nc2n[nH]c(-c3ccc(OC)cc3)c12	6-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-N-(3-methoxypropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide	6-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-N-(3-methoxypropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide;HMS3526P08;AKOS002088631	476.20597	1.4536000000000011	both	mcescaf	pluskal_nencka_mce_5001_N4_id
FLBJCWHRQGAGLW-UHFFFAOYSA-N	FLBJCWHRQGAGLW	CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1	CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1	1468861-20-2	"1468861-20-2;1-(3-(Furan-2-yl)-1,2,4-oxadiazol-5-yl)-3-(methylsulfonyl)propan-1-amine;1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine;AKOS012008975;SB61904;AO-022/43513739;1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfonyl)-1-propanamine;1807977-52-1;Row77547;1-(3-(furan-2-yl)-1,2,4-oxadiazol-5-yl)-3-(methylsulfonyl)propan-1-amine hydrochloride;1-[3-(FURAN-2-YL)-1,2,4-OXADIAZOL-5-YL]-3-METHANESULFONYLPROPAN-1-AMINE HYDROCHLORIDE;AKOS026681525;F2185-0149;""1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine;hydrochloride"""	271.062677	0.32937	positive	mcescaf	pluskal_nencka_mce_5001_N4_id
LJSJIILQNGSAFD-UHFFFAOYSA-N	LJSJIILQNGSAFD	COc1c(OC)cc2c(c1)CCC2NC(=O)CCCn1cccn1	COc1c(OC)cc2c(c1)CCC2NC(=O)CCCn1cccn1	N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-4-(1H-pyrazol-1-yl)butanamide	N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-4-(1H-pyrazol-1-yl)butanamide;STL561159;AKOS032425254;AO-022/43514098;Row194702	329.173942	1.4499599999999992	positive	mcescaf	pluskal_nencka_mce_5001_N4_id
JYINWGWHVBSDMH-UHFFFAOYSA-N	JYINWGWHVBSDMH	CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(OCC)cc1C	CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(OCC)cc1C	873589-41-4	873589-41-4;2,5-diethoxy-4-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide;2,5-diethoxy-4-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzene-1-sulfonamide;AKOS000602722;NCGC00287770-01;VU0512807-1;AB01282924-01;AP-263/43302161;F3179-0347;Z199467808;2,5-diethoxy-4-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzenesulfonamide;Row86513	398.223929	2.2923800000000005	positive	mcescaf	pluskal_nencka_mce_5001_N4_id
CXNCKSONHZEPNL-UHFFFAOYSA-N	CXNCKSONHZEPNL	Cc1c2Sc3ccccc3CC(N3CCNCC3)c2ccc1	Cc1c2Sc3ccccc3CC(N3CCNCC3)c2ccc1	Oprea1_800345	Oprea1_800345;AE-641/30151051;1-(6-methyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine;Row107219	310.15037	3.268470000000001	positive	mcescaf	pluskal_nencka_mce_5001_N4_id
ZBHYEEZOKWCGCS-UHFFFAOYSA-N	ZBHYEEZOKWCGCS	Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3c(cc12)c(C(C)(C)C)co3	Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3c(cc12)c(C(C)(C)C)co3	STK631380	STK631380;AKOS005563653;3-(3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-methyl-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]propanamide;3-(3-(tert-butyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-methyl-N-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)propanamide;3-(3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]propanamide;3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]propanamide;Row192568	481.257671	3.189040000000001	positive	mcescaf	pluskal_nencka_mce_5001_N4_id
FXICBESOXRQNIJ-UHFFFAOYSA-N	FXICBESOXRQNIJ	Cc1c(S(=O)(=O)NCCCN(C)C)cc(-c2c(C(=O)N(C)C)cn[nH]2)o1	Cc1c(S(=O)(=O)NCCCN(C)C)cc(-c2c(C(=O)N(C)C)cn[nH]2)o1	5-(4-{[3-(DIMETHYLAMINO)PROPYL]SULFAMOYL}-5-METHYLFURAN-2-YL)-N,N-DIMETHYL-1H-PYRAZOLE-4-CARBOXAMIDE	5-(4-{[3-(DIMETHYLAMINO)PROPYL]SULFAMOYL}-5-METHYLFURAN-2-YL)-N,N-DIMETHYL-1H-PYRAZOLE-4-CARBOXAMIDE;AKOS024447305	383.162725	0.3124700000000016	both	mcescaf	pluskal_nencka_mce_5001_N5_id
YVQSRSCMXQQZFK-UHFFFAOYSA-N	YVQSRSCMXQQZFK	COC(=O)C1=C(N)Oc2c(c(=O)n(Cc3ccco3)c(C)c2)C1c1c(Cl)cc(Cl)cc1	COC(=O)C1=C(N)Oc2c(c(=O)n(Cc3ccco3)c(C)c2)C1c1c(Cl)cc(Cl)cc1	methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-furylmethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate	methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-furylmethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate;STK788910;AKOS002212875;AKOS016186698;methyl 2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate;AO-022/43351237;methyl 2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate;Row192010	460.059277	4.191060000000003	missing	mcescaf	pluskal_nencka_mce_5001_N5_id
DTRQPFUFYCYCMO-UHFFFAOYSA-N	DTRQPFUFYCYCMO	CC(=O)NC(=O)c1cc2c(ccc3ccccc32)oc1=Nc1c(F)cc(F)cc1	CC(=O)NC(=O)c1cc2c(ccc3ccccc32)oc1=Nc1c(F)cc(F)cc1	361149-60-2	361149-60-2;N-acetyl-3-(2,4-difluorophenyl)iminobenzo[f]chromene-2-carboxamide;(3Z)-N-acetyl-3-[(2,4-difluorophenyl)imino]-3H-benzo[f]chromene-2-carboxamide;N-acetyl-3-[(2,4-difluorophenyl)imino]-3H-benzo[f]chromene-2-carboxamide;(Z)-N-acetyl-3-((2,4-difluorophenyl)imino)-3H-benzo[f]chromene-2-carboxamide;Oprea1_430591;AKOS002077098;AB00158548-02;AK-968/15361298;SR-01000550539;SR-01000550539-1;F1606-0054;Row154866	392.097249	3.980630000000003	missing	mcescaf	pluskal_nencka_mce_5001_N5_id
WRHIMNCCIYESTG-UHFFFAOYSA-N	WRHIMNCCIYESTG	COc1cc(OC)c(-c2noc(-c3cn(C)c4cc(N5CCC(C)CC5)c(F)cc4c3=O)n2)cc1	COc1cc(OC)c(-c2noc(-c3cn(C)c4cc(N5CCC(C)CC5)c(F)cc4c3=O)n2)cc1	1111044-85-9	1111044-85-9;3-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one;3-(3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)-6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)quinolin-4(1H)-one;AKOS004961027;F3398-3718;3-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)quinolin-4-one;Row96753	478.201634	3.054100000000002	positive	mcescaf	pluskal_nencka_mce_5001_N5_id
DQQPUNCZEKUXNJ-UHFFFAOYSA-N	DQQPUNCZEKUXNJ	O=C(O)c1c(F)cc(-c2nn3c(Cc4cc5cccnc5cc4)cnc3nc2)cc1	O=C(O)c1c(F)cc(-c2nn3c(Cc4cc5cccnc5cc4)cnc3nc2)cc1	1029714-88-2	1029714-88-2;2-Fluoro-4-(7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl)benzoic acid;Capmatinib metabolite M13;PZ22FPE9O7;2-Fluoro-4-[7-[(quinolin-6-yl)methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;CMC583;CMC-583;2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;2-Fluoro-4-(7-((quinolin-6-yl)methyl)imidazo(1,2-b)(1,2,4)triazin-2-yl)benzoic acid;2-Fluoro-4-(7-(6-quinolinylmethyl)imidazo(1,2-b)(1,2,4)triazin-2-yl)benzoic acid;Benzoic acid, 2-fluoro-4-(7-(6-quinolinylmethyl)imidazo(1,2-b)(1,2,4)triazin-2-yl)-;UNII-PZ22FPE9O7;SCHEMBL1427684;C22H14FN5O2;DQQPUNCZEKUXNJ-UHFFFAOYSA-N;CS-M3653;D77512;2-Fluoro-4-(7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl)benzoicacid	399.113153	2.580820000000001	both	mcescaf	pluskal_nencka_mce_5001_N5_id
MOCCLJHGENXIIN-UHFFFAOYSA-N	MOCCLJHGENXIIN	Cc1c(S(=O)(=O)NC2CCN(Cc3cscc3)C2)cc(Cl)cc1	Cc1c(S(=O)(=O)NC2CCN(Cc3cscc3)C2)cc(Cl)cc1	2310140-74-8	2310140-74-8;5-chloro-2-methyl-N-(1-(thiophen-3-ylmethyl)pyrrolidin-3-yl)benzenesulfonamide;5-chloro-2-methyl-N-{1-[(thiophen-3-yl)methyl]pyrrolidin-3-yl}benzene-1-sulfonamide;5-chloro-2-methyl-N-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide;AKOS040704208;F6561-7959;Row89776	370.057648	3.0452900000000023	both	mcescaf	pluskal_nencka_mce_5001_N5_id
FWKFUJKFJMIJDX-SFHVURJKSA-N	FWKFUJKFJMIJDX	CCc1c2nc(N3CCCCC3CCO)cc(NCc3cnccc3)n2nc1	CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3cnccc3)n2nc1	779353-02-5	779353-02-5;(S)-2-(1-(3-ethyl-7-((pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl)ethanol;CDK-IN-6;2-Piperidineethanol, 1-[3-ethyl-7-[(3-pyridinylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-, (2S)-;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;SCHEMBL12953706;CS-M2512;AKOS037650337;CS-14659;HY-78428;PD157978;2-Piperidineethanol,1-[3-ethyl-7-[(3-pyridinylMethyl)aMino]pyrazolo[1,5-a]pyriMidin-5-yl]-,(2S)-	380.23246	1.95525	both	mcescaf	pluskal_nencka_mce_5001_N5_id
VUMVLCKGZYNDIB-UHFFFAOYSA-N	VUMVLCKGZYNDIB	CN1CCc2c(C1)sc1c2C(=O)NC(c2cc3c(cc2Cl)OCO3)N1	CN1CCc2c(C1)sc1c2C(=O)NC(c2cc3c(cc2Cl)OCO3)N1	352666-62-7	352666-62-7;5-(6-Chloro-1,3-benzodioxol-5-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one;Oprea1_514364;STK746026;AKOS005527839;AKOS030516709;2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one;EU-0047873;AK-778/37135002;2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol;Row143364	377.06009	1.44793	positive	mcescaf	pluskal_nencka_mce_5001_N5_id
UDWWLZPFOGNOJD-UHFFFAOYSA-N	UDWWLZPFOGNOJD	O=C(O)C(O)c1c2sccc2c(O)cc1	O=C(O)C(O)c1c2sccc2c(O)cc1	2-Hydroxy-2-(4-hydroxybenzo[b]thiophen-7-yl)acetic acid	"2-Hydroxy-2-(4-hydroxybenzo[b]thiophen-7-yl)acetic acid;817586-34-8;SCHEMBL5621833;UDWWLZPFOGNOJD-UHFFFAOYSA-N;2-hydroxy-2-(4-hydroxy-1-benzothiophen-7-yl)acetic acid;817586-35-9;Benzo[b]thiophene-7-acetic acid, α,4-dihydroxy-, compd. with (N,N-dibutyl-1-butanamine)(1:1);Tributylamine 2-hydroxy-2-(4-hydroxybenzo[b]thiophen-7-yl)acetate;Benzo[b]thiophene-7-acetic acid, a,4-dihydroxy-, compd. withN,N-dibutyl-1-butanamine (1:1);E80850;""N,N-dibutylbutan-1-amine;2-hydroxy-2-(4-hydroxy-1-benzothiophen-7-yl)acetic acid"";TRIBUTYLAMMONIUM 2-HYDROXY-2-(4-HYDROXYBENZO[B]THIOPHEN-7-YL)ACETATE;Benzo[b]thiophene-7-acetic acid, ,4-dihydroxy-, compd. with (N,N-dibutyl-1-butanamine)(1:1);Benzo[b]thiophene-7-acetic acid, alpha,4-dihydroxy-, compd with (n,n-dibutyl-1-butanamine)(1:1)"	224.01433	0.7793599999999998	negative	mcescaf	pluskal_nencka_mce_5001_N6_id
OGMBHZHYUKIGDU-UHFFFAOYSA-N	OGMBHZHYUKIGDU	Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O	Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O	1052561-26-8	"1052561-26-8;3-[1-(1,1-dioxidotetrahydro-3-thienyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid;3-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid;3-[1-(1,1-DIOXIDOTETRAHYDRO-3-THIENYL)-3,5-DIMETHYL-1H-PYRAZOL-4-YL]PROPA+;3-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid;starbld0048906;AKOS009120964;CS-0282496;EN300-236571;F1905-6969;1881329-15-2;3-(1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid hydrochloride;""3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid;hydrochloride"";C12H19ClN2O4S;AKOS026700152;F2145-0392;3-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)propanoicacidhydrochloride"	286.098728	0.7126100000000004	both	mcescaf	pluskal_nencka_mce_5001_N6_id
IIFCHNCTXPIASW-UHFFFAOYSA-N	IIFCHNCTXPIASW	FC1(F)CN(Cc2ccccc2)Cc2c1nc(Cl)nc2Cl	FC1(F)CN(Cc2ccccc2)Cc2c1nc(Cl)nc2Cl	1255666-47-7	1255666-47-7;6-Benzyl-2,4-dichloro-8,8-difluoro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;Pyrido[4,3-d]pyrimidine, 2,4-dichloro-8,8-difluoro-5,6,7,8-tetrahydro-6-(phenylmethyl)-;6-benzyl-2,4-dichloro-8,8-difluoro-5,7-dihydropyrido[4,3-d]pyrimidine;DTXSID901124783;AS-84894;CS-0104138;E81252;EN300-12634320;Z2050048782;6-benzyl-2,4-dichloro-8,8-difluoro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine	329.029809	3.7268700000000026	positive	mcescaf	pluskal_nencka_mce_5001_N6_id
VSUDMCJLNYQFFZ-UHFFFAOYSA-N	VSUDMCJLNYQFFZ	CCC(=O)Nc1c(C)cc(-c2cc(C)c(NC(=O)CC)cc2)cc1	CCC(=O)Nc1c(C)cc(-c2cc(C)c(NC(=O)CC)cc2)cc1	N-[3,3'-dimethyl-4'-(propionylamino)[1,1'-biphenyl]-4-yl]propanamide	N-[3,3'-dimethyl-4'-(propionylamino)[1,1'-biphenyl]-4-yl]propanamide;N-[2-methyl-4-[3-methyl-4-(propanoylamino)phenyl]phenyl]propanamide;Oprea1_691859;STK496513;AKOS003410822;EU-0084023;AG-205/32983044;SR-01000508230;SR-01000508230-1;N,N'-(3,3'-dimethyl-4,4'-biphenyldiyl)dipropanamide;N,N'-(3,3'-dimethylbiphenyl-4,4'-diyl)dipropanamide;Row116633	324.183778	3.416780000000002	positive	mcescaf	pluskal_nencka_mce_5001_N6_id
ZOFJVJZCVFSUNT-UHFFFAOYSA-N	ZOFJVJZCVFSUNT	CCOC(=O)CN1C(=O)C2(CCCC2)N(C(=O)OC(C)(C)C)CC1c1cc(F)cc(F)c1	CCOC(=O)CN1C(=O)C2(CCCC2)N(C(=O)OC(C)(C)C)CC1c1cc(F)cc(F)c1	1206821-43-3	1206821-43-3;tert-Butyl 8-(3,5-difluorophenyl)-9-(2-ethoxy-2-oxoethyl)-10-oxo-6,9-diazaspiro[4.5]decane-6-carboxylate;tert-butyl 8-(3,5-difluorophenyl)-9-(2-ethoxy-2-oxoethyl)-10-oxo-6,9-diazaspiro[4.5]decane-6-carboxy;CS-M0155;AKOS037650066;CS-14195;tert-Butyl8-(3,5-difluorophenyl)-9-(2-ethoxy-2-oxoethyl)-10-oxo-6,9-diazaspiro[4.5]decane-6-carboxylate	452.212278	3.906390000000002	missing	mcescaf	pluskal_nencka_mce_5001_N6_id
GLUYYNOOUCCIBY-UHFFFAOYSA-N	GLUYYNOOUCCIBY	COc1cc2c(cc1)oc(-c1csc(NC(=O)Cc3ccc(F)cc3)n1)c2	COc1cc2c(cc1)oc(-c1csc(NC(=O)Cc3ccc(F)cc3)n1)c2	922057-93-0	922057-93-0;2-(4-fluorophenyl)-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]acetamide;2-(4-fluorophenyl)-N-(4-(5-methoxybenzofuran-2-yl)thiazol-2-yl)acetamide;AKOS024636150;SR-01000911795;SR-01000911795-1;F2290-0143	382.078742	3.179030000000001	both	mcescaf	pluskal_nencka_mce_5001_N6_id
IGPSCQDNVKUGLW-UHFFFAOYSA-N	IGPSCQDNVKUGLW	COc1c(C(C)=O)c(O)c(C2CCN(C)CC2OC(C)=O)c(OC)c1	COc1c(C(C)=O)c(O)c(C2CCN(C)CC2OC(C)=O)c(OC)c1	4-(3-acetyl-2-hydroxy-4,6-dimethoxyphenyl)-1-methylpiperidin-3-yl acetate	4-(3-acetyl-2-hydroxy-4,6-dimethoxyphenyl)-1-methylpiperidin-3-yl acetate;1415564-91-8;[4-(3-acetyl-2-hydroxy-4,6-dimethoxyphenyl)-1-methylpiperidin-3-yl] acetate;CS-M0818;AKOS037651506;CS-17009;D77391;Ethanone, 1-[3-[3-(acetyloxy)-1-methyl-4-piperidinyl]-2-hydroxy-4,6-dimethoxyphenyl]-;Ethanone,1-[3-[3-(acetyloxy)-1-methyl-4-piperidinyl]-2-hydroxy-4,6-dimethoxyphenyl]-	351.168188	0.4661500000000005	positive	mcescaf	pluskal_nencka_mce_5001_N6_id
ZLCACGSPGUYXIP-UHFFFAOYSA-N	ZLCACGSPGUYXIP	CC1CN(c2c(-c3ccc(Br)cc3)nnc(-c3ccc(Cl)cc3)n2)CC(C)N1	CC1CN(c2c(-c3ccc(Br)cc3)nnc(-c3ccc(Cl)cc3)n2)CC(C)N1	6-(4-bromophenyl)-3-(4-chlorophenyl)-5-(3,5-dimethyl-1-piperazinyl)-1,2,4-triazine	6-(4-bromophenyl)-3-(4-chlorophenyl)-5-(3,5-dimethyl-1-piperazinyl)-1,2,4-triazine;AG-227/37320073;6-(4-bromophenyl)-3-(4-chlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)-1,2,4-triazine;Row119247	457.066885	3.6674500000000014	positive	mcescaf	pluskal_nencka_mce_5001_N6_id
OZBOESGNDSVMDK-UHFFFAOYSA-N	OZBOESGNDSVMDK	CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C#N)cc1)n2)c1ccccn1	CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C#N)cc1)n2)c1ccccn1	211915-84-3	"211915-84-3;Ethyl 3-(2-(((4-cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate;3-[[[2-[[(4-CYANOPHENYL)AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]PYRIDIN-2-YLAMINO]PROPIONIC ACID ETHYL ESTER;ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;Dabigatran impurity I;DeacetamidineCyanoDabigatran-d3EthylEster;Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate;3-({2-[(4-Cyano-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic acid ethyl ester;OZBOESGNDSVMDK-UHFFFAOYSA-N;CID 11627749;Dabigatran Intermediate 3;SCHEMBL505917;B24J67PN4T;OZBOESGNDSVMDK-UHFFFAOYSA-;AMY4165;DTXSID90469667;C27H26N6O3;BCP27981;CS-M2456;MFCD09833627;AKOS015891389;AC-7905;3-({2-[(4-cyano-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl]pyridin-2-ylamino)propion;DS-18531;Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido;A4584;FT-0687614;Q-102528;""?-Alanine, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester; 1-Methyl-2-[((4-cyanophenyl)amino)methyl]-benzimidazole-5-carboxamide N-(2-pyridyl)-N-(2-(ethoxycarbonyl)ethyl); Deacetamidine Cyano Dabigatran Ethyl Ester"";1-methyl-2-[N-(4-cyanophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide;1-methyl-2-[N-(4-cyanophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide;3-((2-(((4-cyanophenyl)aminomethyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionic acid ethyl ester;3-[[[2-[[(4-Cyanophenyl) amino]methyl] -1-methyl- 1H- benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester;3-[[[2-[[(4-cyanophenyl) amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester;3-[[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]Propanoic acid ethyl ester;Ethyl 3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionate;Ethyl 3-[[2-[(4-Cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate;ethyl 3-{[(2-{[(4-cyanophenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate;Ethyl N-{2-[(4-cyanoanilino)methyl]-1-methyl-1H-benzimidazole-5-carbonyl}-N-pyridin-2-yl-beta-alaninate;Ethyl3-(2-(((4-cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate;InChI=1/C27H26N6O3/c1-3-36-26(34)13-15-33(24-6-4-5-14-29-24)27(35)20-9-12-23-22(16-20)31-25(32(23)2)18-30-21-10-7-19(17-28)8-11-21/h4-12,14,16,30H,3,13,15,18H2,1-2H3"	482.206639	2.698310000000001	both	mcescaf	pluskal_nencka_mce_5001_N7_id
XXQNDCJHZDBKOL-UHFFFAOYSA-N	XXQNDCJHZDBKOL	COc1ccc(COC(C)=O)c2nc3cccc(C(=O)O)c3nc12	COc1ccc(COC(C)=O)c2nc3cccc(C(=O)O)c3nc12	AKOS005064404	AKOS005064404;AE-641/11702925;6-[(acetyloxy)methyl]-9-methoxy-1-phenazinecarboxylic acid;Row106843	326.090272	1.1242299999999998	missing	mcescaf	pluskal_nencka_mce_5001_N7_id
DRJJQBTXDGMZTP-UHFFFAOYSA-N	DRJJQBTXDGMZTP	Ic1cccc2c1CCN(C1CCCNC1)C2	Ic1cccc2c1CCN(C1CCCNC1)C2	5-Iodo-2-(piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline	5-Iodo-2-(piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline;2443909-98-4;2443909-99-5;5-Iodo-2-(piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride;CS-WAA0209;AKOS037651834;CS-17468;E83090	342.059297	2.29188	positive	mcescaf	pluskal_nencka_mce_5001_N7_id
UNQNDPKGYBFEOC-UHFFFAOYSA-N	UNQNDPKGYBFEOC	Cn1c(Sc2c(O)cc(N3CCOCC3)c3ccccc23)nnc1-c1ccco1	Cn1c(Sc2c(O)cc(N3CCOCC3)c3ccccc23)nnc1-c1ccco1	1-{[5-(furan-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-4-(morpholin-4-yl)naphthalen-2-ol	1-{[5-(furan-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-4-(morpholin-4-yl)naphthalen-2-ol;STK665544;AKOS005536503;AO-080/43441812;1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-morpholin-4-ylnaphthalen-2-ol;1-{[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-4-(4-morpholinyl)-2-naphthol;1-{[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-4-morpholino-2-naphthol;1-{[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}-4-morpholin-4-yl-2-naphthol;Row196564	408.125612	2.05422	missing	mcescaf	pluskal_nencka_mce_5001_N7_id
SOMABIBERHUHJY-UHFFFAOYSA-N	SOMABIBERHUHJY	COc1cc(OC)c(CN(c2nc(F)ccc2)S(=O)(=O)c2c(F)cc3[nH]ncc3c2)cc1	COc1cc(OC)c(CN(c2nc(F)ccc2)S(=O)(=O)c2c(F)cc3[nH]ncc3c2)cc1	N-(2,4-dimethoxybenzyl)-6-fluoro-N-(6-fluoropyridin-2-yl)-1H-indazole-5-sulfonamide	N-(2,4-dimethoxybenzyl)-6-fluoro-N-(6-fluoropyridin-2-yl)-1H-indazole-5-sulfonamide;2438941-76-3;CS-WAA0168;AKOS037651809;CS-17438;CS-0035088;E83067	460.101682	1.75223	both	mcescaf	pluskal_nencka_mce_5001_N7_id
MITPCIMPTSCBLV-UHFFFAOYSA-N	MITPCIMPTSCBLV	O=C(NNC1CC(=O)N(c2cc(Cl)c(F)cc2)C1=O)c1ccncc1	O=C(NNC1CC(=O)N(c2cc(Cl)c(F)cc2)C1=O)c1ccncc1	N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide	N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide;956263-25-5;STK136595;AKOS002227761;AKOS016042279;AJ-292/42032149;N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]isonicotinohydrazide;N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]isonicotinohydrazide;Row141737	362.058196	1.0052800000000008	both	mcescaf	pluskal_nencka_mce_5001_N7_id
CABJFRFFUZMDSS-ZJUUUORDSA-N	CABJFRFFUZMDSS	CC(C)(C)OC(=O)N1CC(O)CC1C(=O)N1CCSC1	CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCSC1	401564-30-5	401564-30-5;(2S,4R)-4-Hydroxy-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester;1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(3-thiazolidinylcarbonyl)-,1,1-dimethylethyl ester, (2S,4R)-;(2S,4R)-4-Hydroxy-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylicacidtert-butylester;(2R,4S)-tert-butyl 4-hydroxy-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;SCHEMBL2708794;CABJFRFFUZMDSS-ZJUUUORDSA-N;BRA56430;CS-D0907;AKOS037649693;(2S,4R)-4-Hydroxy-2-(thiazolidine-3-carbonyl)-pyrrolidine-1-carboxylic acid tert-butyl ester;3-[(2S,4R)-1-tert-butoxycarbonyl-4-hydroxy-2-pyrrolidinylcarbonyl]-1,3-thiazolidine;CS-13353;tert-butyl (2S,4R)-4-hydroxy-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;tert-Butyl (2S,4R)-4-hydroxy-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;(2S, 4R)-4-Hydroxy-2-(thiazolidine-3-carbonyl)-pyrrolidine-1-carboxylic acid tert-butyl ester	302.130028	0.8896	positive	mcescaf	pluskal_nencka_mce_5001_N7_id
XHNRSMOUXTTZFL-UHFFFAOYSA-N	XHNRSMOUXTTZFL	CCOc1c(OCC)c(Br)cc(CNCC2CCNCC2)c1	CCOc1c(OCC)c(Br)cc(CNCC2CCNCC2)c1	N-(3-bromo-4,5-diethoxybenzyl)-N-(4-piperidinylmethyl)amine	N-(3-bromo-4,5-diethoxybenzyl)-N-(4-piperidinylmethyl)amine;AKOS000753401;AN-465/43411279;BRD-K13155698-001-01-7;N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;Row181759	370.12559	2.35617	positive	mcescaf	pluskal_nencka_mce_5001_N7_id
IVDUVEGCMXCMSO-UHFFFAOYSA-N	IVDUVEGCMXCMSO	Cc1c(NCc2ccc(C(=O)NC(CC3CCCC3)C(=O)NC3CC3)s2)cc(Cl)cn1	Cc1c(NCc2ccc(C(=O)NC(CC3CCCC3)C(=O)NC3CC3)s2)cc(Cl)cn1	5-(((5-chloro-2-Methylpyridin-3-yl)aMino)Methyl)-N-(3-cyclopentyl-1-(cyclopropylaMino)-1-oxopropan-2-yl)thiophene-2-carboxaMide	5-(((5-chloro-2-Methylpyridin-3-yl)aMino)Methyl)-N-(3-cyclopentyl-1-(cyclopropylaMino)-1-oxopropan-2-yl)thiophene-2-carboxaMide;2435786-32-4;SCHEMBL13739290;CS-M2874;AKOS037651672;SB17001;NCGC00387841-01;CS-17194;E82908;EN300-20347049;2-[(5-{[(5-chloro-2-methylpyridin-3-yl)amino]methyl}thiophen-2-yl)formamido]-3-cyclopentyl-N-cyclopropylpropanamide	460.169975	4.129580000000003	both	mcescaf	pluskal_nencka_mce_5001_N8_id
VAJMLOLAVATXGL-UHFFFAOYSA-N	VAJMLOLAVATXGL	O=C(OCc1ccccc1)c1c(Cl)sc2c1snn2	O=C(OCc1ccccc1)c1c(Cl)sc2c1snn2	benzyl 5-chlorothieno[2,3-d][1,2,3]thiadiazole-6-carboxylate	benzyl 5-chlorothieno[2,3-d][1,2,3]thiadiazole-6-carboxylate;benzyl 5-chlorothieno[2,3-d]thiadiazole-6-carboxylate;AP-836/41220091;Row220934	309.963747	3.225360000000001	missing	mcescaf	pluskal_nencka_mce_5001_N8_id
WTXUIYHQKGABGR-AGMRTUQYSA-N	WTXUIYHQKGABGR	O=S(=O)(c1ccc(Cl)cc1)C12CCC(O)CC1COc1c(F)ccc(F)c12	O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@H](O)C[C@@H]1COc1c(F)ccc(F)c12	944949-06-8	944949-06-8;(6aR,8S,10aS)-10a-((4-Chlorophenyl)sulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-ol;(6aR,8S,10aS)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-ol;944945-08-8;(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;rel-(6aR,8S,10aS)-10a-((4-Chlorophenyl)sulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-ol;SCHEMBL8238676;DTXSID60730679;6H-Dibenzo[b,d]pyran-8-ol, 10a-[(4-chlorophenyl)sulfonyl]-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-, (6aR,8S,10aS)-rel-;CS-M0027;AKOS016004992;6H-Dibenzo[b,d]pyran-8-ol,10a-[(4-chlorophenyl)sulfonyl]-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-,(6aR,8S,10aS)-rel-;CS-14153;(6aR,8S,10aS)-10a-(4-Chlorobenzene-1-sulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran-8-ol	414.050414	3.215670000000002	missing	mcescaf	pluskal_nencka_mce_5001_N8_id
OQRDFAQPOZCROF-UHFFFAOYSA-N	OQRDFAQPOZCROF	NC(=O)c1cc(N=Cc2ccc(C=Nc3cccc(C(N)=O)c3)cc2)ccc1	NC(=O)c1cc(N=Cc2ccc(C=Nc3cccc(C(N)=O)c3)cc2)ccc1	3-{[4-({[3-(aminocarbonyl)phenyl]imino}methyl)benzylidene]amino}benzamide	3-{[4-({[3-(aminocarbonyl)phenyl]imino}methyl)benzylidene]amino}benzamide;CBMicro_016867;CCG-5859;STK050605;3-[[4-[(3-carbamoylphenyl)iminomethyl]phenyl]methylideneamino]benzamide;AKOS000483868;BIM-0016847.P001;AN-329/40225925;SR-01000204113;SR-01000204113-1;3,3'-{benzene-1,4-diylbis[(E)methylylidenenitrilo]}dibenzamide;3-({(E)-[4-((E)-{[3-(AMINOCARBONYL)PHENYL]IMINO}METHYL)PHENYL]METHYLIDENE}AMINO)BENZAMIDE;Row168254	370.142976	2.40554	missing	mcescaf	pluskal_nencka_mce_5001_N8_id
GKTWLVVOULBRDU-VEIQOZLZSA-N	GKTWLVVOULBRDU	CCOc1ccc(Cc2c(Cl)ccc(C3(OC)OC(CO)C(O)C(O)C3O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	461432-24-6	461432-24-6;(3R,4S,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol;Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucopyranoside;SCHEMBL1551581;GKTWLVVOULBRDU-VEIQOZLZSA-N;DTXSID601148940;AKOS030528592;CS-13058;CS-0009474;D-Glucopyranoside,Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)Methyl]phenyl]-;Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]d-glucopyranoside;D-Glucopyranoside, Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)Methyl]phenyl]-;(3R,4S,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-2-methoxy-tetrahydro-2H-pyran-3,4,5-triol;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol	438.144531	0.9759599999999996	negative	mcescaf	pluskal_nencka_mce_5001_N8_id
XWILWLODOBFXON-UFFVCSGVSA-N	XWILWLODOBFXON	O=C(Cn1nnc(-c2ccccc2)n1)NN=Cc1ccccc1C(F)(F)F	O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F	2-(5-phenyl-2H-tetraazol-2-yl)-N'-[2-(trifluoromethyl)benzylidene]acetohydrazide	2-(5-phenyl-2H-tetraazol-2-yl)-N'-[2-(trifluoromethyl)benzylidene]acetohydrazide;XWILWLODOBFXON-UFFVCSGVSA-N;2-(5-phenyltetrazol-2-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide;AG-690/36533035;SR-01000363509;SR-01000363509-1;Acethydrazide, 2-(5-phenyl-2H-tetrazol-2-yl)-N2-(2-trifluoromethylbenzylideno)-;2-(5-Phenyl-2H-tetraazol-2-yl)-N'-((E)-[2-(trifluoromethyl)phenyl]methylidene)acetohydrazide #;Row130511	374.110294	2.01976	both	mcescaf	pluskal_nencka_mce_5001_N8_id
GIDARSLNULHKMM-UHFFFAOYSA-N	GIDARSLNULHKMM	CS(=O)(=O)NC(=O)CSc1c(-c2cnccc2)cncc1	CS(=O)(=O)NC(=O)CSc1c(-c2cnccc2)cncc1	2-([3,3'-Bipyridin]-4-ylthio)-N-(methylsulfonyl)acetamide	2-([3,3'-Bipyridin]-4-ylthio)-N-(methylsulfonyl)acetamide;CS-0105343;E81276;2751567-13-0	323.039833	0.8234700000000001	both	mcescaf	pluskal_nencka_mce_5001_N8_id
LMTKAJVIAGNOBK-UHFFFAOYSA-N	LMTKAJVIAGNOBK	CCOC(=O)C(C)Oc1c(Cl)cc(F)c(-n2c(=O)cnn(C)c2=O)c1	CCOC(=O)C(C)Oc1c(Cl)cc(F)c(-n2c(=O)cnn(C)c2=O)c1	Row142567	Row142567	371.068426	2.20146	positive	mcescaf	pluskal_nencka_mce_5001_N8_id
BDVDXNYOCBUMNP-UHFFFAOYSA-N	BDVDXNYOCBUMNP	Cc1nc2c(cc(-c3nc(Cl)ncc3F)cc2F)n1C(C)C	Cc1nc2c(cc(-c3nc(Cl)ncc3F)cc2F)n1C(C)C	1231930-42-9	1231930-42-9;6-(2-Chloro-5-fluoropyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazole;1H-Benzimidazole, 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazole;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;MFCD25977328;6-(2-Chloro-5-fluoro-pyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1H-benzoimidazole;SCHEMBL2514899;BDVDXNYOCBUMNP-UHFFFAOYSA-N;DTXSID101123650;AMY25497;BCP14268;CS-M2091;AKOS025404844;DS-8917;SB40589;6-(2-Chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-1-isopropyl-2-methylbenzimidazole;AC-30668;SY100166;P16605;A890840;1H-BenziMidazole,6-(2-chloro-5-fluoro-4-pyriMidinyl)-4-fluoro-2-Methyl-1-(1-Methylethyl)-;6-(2-Chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazole;6-(2-Chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzimidazole	322.079681	3.4510700000000014	positive	mcescaf	pluskal_nencka_mce_5001_N9_id
SWWRURAYYBNSQC-UHFFFAOYSA-N	SWWRURAYYBNSQC	Cc1c(F)ccc(NC(=O)CN2CCc3c(C2)c(=O)c2c([nH]3)c(C)c(C)cc2)c1	Cc1c(F)ccc(NC(=O)CN2CCc3c(C2)c(=O)c2c([nH]3)c(C)c(C)cc2)c1	2-{6,7-DIMETHYL-10-OXO-1H,2H,3H,4H,5H,10H-BENZO[B]1,6-NAPHTHYRIDIN-2-YL}-N-(4-FLUORO-3-METHYLPHENYL)ACETAMIDE	2-{6,7-DIMETHYL-10-OXO-1H,2H,3H,4H,5H,10H-BENZO[B]1,6-NAPHTHYRIDIN-2-YL}-N-(4-FLUORO-3-METHYLPHENYL)ACETAMIDE;AKOS021917193	393.185255	3.406570000000002	both	mcescaf	pluskal_nencka_mce_5001_N9_id
LEEIJTHMHDMWLJ-UHFFFAOYSA-N	LEEIJTHMHDMWLJ	CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1c(Cl)cc(F)cc1	CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1c(Cl)cc(F)cc1	ethyl 6-(N-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-enecarboxylate	"ethyl 6-(N-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-enecarboxylate;243983-70-2;CHEMBL426184;1-Cyclohexene-1-carboxylic acid, 6-[[(2-chloro-4-fluorophenyl)aMino]sulfonyl]-, ethyl ester;ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate;ethyl 6-[N-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate;""TAK-242; CLI-095"";MFCD11046362;SCHEMBL871572;""Resatorvid (S enantiomer);TAK242 (S enantiomer);TAK 242 (S enantiomer)"";LEEIJTHMHDMWLJ-UHFFFAOYSA-N;BCP22627;CS-B0751;BDBM50177125;AM80987;SY258484;FT-0674348;""TAK-242; TAK 242; TAK242"";D72394;ethyl6-(N-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-enecarboxylate;6-(2-Chloro-4-fluoro-phenylsulfamoyl)-cyclohex-1-enecarboxylic acid ethyl ester;Ethyl (R)-6-[N-(2-Chloro-4-fluorophenyl)sulfamoyl]-1-cyclohexenecarboxylate"	361.055085	2.8821900000000014	negative	mcescaf	pluskal_nencka_mce_5001_N9_id
DIFFWUHWSWEJNE-UHFFFAOYSA-N	DIFFWUHWSWEJNE	O=C(O)CCN1CCc2ccccc2C1c1cccs1	O=C(O)CCN1CCc2ccccc2C1c1cccs1	3-(1-(Thiophen-2-yl)-3,4-dihydroisoquinolin-2(1h)-yl)propanoic acid	"3-(1-(Thiophen-2-yl)-3,4-dihydroisoquinolin-2(1h)-yl)propanoic acid;943119-79-7;CHEMBL1624881;AKOS005206503;CS-0346073;EN300-241970;3-[1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propanoic acid;1052538-07-4;3-[1-(2-Thienyl)-3,4-dihydroisoquinolin-2(1H)-yl]propanoic acid hydrochloride;""3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid;hydrochloride"";MLS000685995;CHEMBL1541094;CSB53807;AKOS026676862;SMR000324853;EN300-237844;SR-01000019090;SR-01000019090-1;F1926-0047;3-[1-(2-Thienyl)-3,4-dihydroisoquinolin-2(1H)-yl]propanoicacidhydrochloride;3-[1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propanoic acid hydrochloride"	287.098	3.006170000000002	positive	mcescaf	pluskal_nencka_mce_5001_N9_id
JQBKWZPHJOEQAO-FCLUJVBKSA-N	JQBKWZPHJOEQAO	Cc1c(COC(=O)C2=C(C3CCCO3)SC3C(C(C)O)C(=O)N23)oc(=O)o1	Cc1c(COC(=O)C2=C([C@H]3CCCO3)S[C@H]3[C@H]([C@H](C)O)C(=O)N23)oc(=O)o1	(5S,6R)-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 6-((S)-1-hydroxyethyl)-7-oxo-3-((R)-tetrahydrofuran-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	(5S,6R)-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 6-((S)-1-hydroxyethyl)-7-oxo-3-((R)-tetrahydrofuran-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;CS-M0813;AKOS005146508;CS-17007	397.083138	1.67759	negative	mcescaf	pluskal_nencka_mce_5001_N9_id
RCZJXCXNYGHNSR-UHFFFAOYSA-N	RCZJXCXNYGHNSR	CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C	CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C	853029-57-9	853029-57-9;8-Bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione;8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione;8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione;1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine;8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;MFCD18642578;8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-1h-purine-2,6-dione;8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dion;8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione;C20H17BrN6O2;SCHEMBL3919837;DTXSID00647176;BCP11833;CS-M2881;AKOS016004953;KG-0209;AC-23922;SY030372;AM20090703;FT-0699074;A26902;F19248;J-519398;1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo xanthine;1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine;1-[(4-methyl-quinazolin-2yl) methyl]-3-methyl-7-(2-butyn-1-yl)-8-Bromo-xanthine;1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-bromoxanthine;1H-Purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-;8-BROMO-7-(BUT-2-YN-1-YL)-3-METHYL-1-((4-METHYLQUIN-AZOLIN-2-YL)METHYL)-1H-PURINE-2,6(3H,7H)-DIONE;8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione;8-bromo-7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione;8-bromo-7-(but-2-ynyl)-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione	452.059636	2.815940000000001	positive	mcescaf	pluskal_nencka_mce_5001_N9_id
PYRSQORHSAQHOW-GJZGRUSLSA-N	PYRSQORHSAQHOW	Cc1c(OC2CCCC(C(=O)OC(C)C)C2)ccc(-c2c(CO)n(C)nn2)n1	Cc1c(O[C@H]2CCC[C@H](C(=O)OC(C)C)C2)ccc(-c2c(CO)n(C)nn2)n1	2170129-07-2	2170129-07-2;Isopropyl (1S,3S)-3-((6-(5-(hydroxymethyl)-1-methyl-1H-1,2,3-triazol-4-yl)-2-methylpyridin-3-yl)oxy)cyclohexane-1-carboxylate;SCHEMBL19736680;AKOS037651368;CS-16755;CS-0102926;D76331	388.211055	1.6151699999999998	positive	mcescaf	pluskal_nencka_mce_5001_N9_id
HCUUPRNOYPVXNY-UHFFFAOYSA-N	HCUUPRNOYPVXNY	COc1c(OCc2cnccc2)c(Br)cc(CNCc2ccccn2)c1	COc1c(OCc2cnccc2)c(Br)cc(CNCc2ccccn2)c1	N-[3-bromo-5-methoxy-4-(3-pyridinylmethoxy)benzyl]-N-(2-pyridinylmethyl)amine	N-[3-bromo-5-methoxy-4-(3-pyridinylmethoxy)benzyl]-N-(2-pyridinylmethyl)amine;CHEMBL5011396;AKOS001480141;N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-1-pyridin-2-ylmethanamine;AN-465/43411561;Row181961	413.073889	3.027550000000001	positive	mcescaf	pluskal_nencka_mce_5001_N9_id
QLYKBBFDFFSTJE-XHSDSOJGSA-N	QLYKBBFDFFSTJE	C#CCOC1Cc2ccccc2C1NC(=O)C1CCCN1	C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1	SCHEMBL3775011	"SCHEMBL3775011;1514922-97-4;(S)-N-((1S,2R)-2-(prop-2-yn-1-yloxy)-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide 2,2,2-trifluoroacetate;2-Pyrrolidinecarboxamide, N-[(1S,2R)-2,3-dihydro-2-(2-propyn-1-yloxy)-1H-inden-1-yl]-, (2S)-, 2,2,2-trifluoroacetate;""(2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid"";CS-M3227;AKOS037650549;CS-14959;C12921;(S)-N-((1S,2R)-2-(prop-2-yn-1-yloxy)-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide2,2,2-trifluoroacetate"	284.152478	1.0609799999999998	positive	mcescaf	pluskal_nencka_mce_5001_N10_id
BZPAMHMYXPUZCB-UHFFFAOYSA-N	BZPAMHMYXPUZCB	COc1cc2c(cc1)c(=O)n(CC1CCN(CCn3cc(C)cn3)CC1)cn2	COc1cc2c(cc1)c(=O)n(CC1CCN(CCn3cc(C)cn3)CC1)cn2	7-methoxy-3-({1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]piperidin-4-yl}methyl)-3,4-dihydroquinazolin-4-one	7-methoxy-3-({1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]piperidin-4-yl}methyl)-3,4-dihydroquinazolin-4-one;2549032-00-8;AKOS040722972;F6747-6333;Row100223	381.216475	2.2765700000000004	positive	mcescaf	pluskal_nencka_mce_5001_N10_id
IVPDYDHTKYINMP-UHFFFAOYSA-N	IVPDYDHTKYINMP	Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1	Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1	4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline	4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline;1144068-84-7;4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]aniline;SCHEMBL54445;IVPDYDHTKYINMP-UHFFFAOYSA-N;CS-M0314;AKOS037650090;CS-14250	462.237939	1.7316399999999996	positive	mcescaf	pluskal_nencka_mce_5001_N10_id
ODOFJOXKYSNZNY-UHFFFAOYSA-N	ODOFJOXKYSNZNY	O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl	O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl	851802-67-0	851802-67-0;(2-((2-chloro-6-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(cyclopentyl)methanone;2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1-cyclopentanecarbonyl-4,5-dihydro-1H-imidazole;AKOS024588919;CCG-286482;[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-cyclopentylmethanone;VU0493927-1;F0630-0832;Row91464	340.08124	4.045990000000003	positive	mcescaf	pluskal_nencka_mce_5001_N10_id
NPANGWUHEFOETA-UHFFFAOYSA-N	NPANGWUHEFOETA	CCCCn1nnc(NCc2c(OC)ccc(Br)c2)n1	CCCCn1nnc(NCc2c(OC)ccc(Br)c2)n1	N-(5-bromo-2-methoxybenzyl)-2-butyl-2H-tetrazol-5-amine	N-(5-bromo-2-methoxybenzyl)-2-butyl-2H-tetrazol-5-amine;STK512891;AKOS001478496;AN-465/43421908;N-(5-bromo-2-methoxybenzyl)-N-(2-butyl-2H-tetraazol-5-yl)amine;N-[(5-BROMO-2-METHOXYPHENYL)METHYL]-2-BUTYL-2H-1,2,3,4-TETRAZOL-5-AMINE;Row182235	339.069472	1.95867	missing	mcescaf	pluskal_nencka_mce_5001_N10_id
XKJBBJBFDKENKM-UHFFFAOYSA-N	XKJBBJBFDKENKM	CC(=O)Oc1c2c(C)c(CC(=O)NCc3c(F)cccc3Cl)c(=O)oc2cc(C)c1	CC(=O)Oc1c2c(C)c(CC(=O)NCc3c(F)cccc3Cl)c(=O)oc2cc(C)c1	3-{2-[(2-chloro-6-fluorobenzyl)amino]-2-oxoethyl}-4,7-dimethyl-2-oxo-2H-chromen-5-yl acetate	3-{2-[(2-chloro-6-fluorobenzyl)amino]-2-oxoethyl}-4,7-dimethyl-2-oxo-2H-chromen-5-yl acetate;903589-54-8;[3-[2-[(2-chloro-6-fluorophenyl)methylamino]-2-oxoethyl]-4,7-dimethyl-2-oxochromen-5-yl] acetate;3-(2-((2-chloro-6-fluorobenzyl)amino)-2-oxoethyl)-4,7-dimethyl-2-oxo-2H-chromen-5-yl acetate;STK601139;AKOS005537880;AO-022/43453200;Row192838	431.093579	3.776760000000002	positive	mcescaf	pluskal_nencka_mce_5001_N10_id
HMMXKBHUBMUIFA-HNNXBMFYSA-N	HMMXKBHUBMUIFA	COc1c(N)ccc2c1CCCC(N1CCN(CCO)CC1)C2	COc1c(N)ccc2c1CCC[C@H](N1CCN(CCO)CC1)C2	1454651-63-8	1454651-63-8;(S)-2-(4-(2-Amino-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)piperazin-1-yl)ethan-1-ol;1-Piperazineethanol, 4-[(6S)-2-amino-6,7,8,9-tetrahydro-1-methoxy-5H-benzocyclohepten-6-yl]-;2-[4-[(6S)-2-amino-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol;SCHEMBL15271743;DTXSID301121698;AT19345;AS-84892;CS-0011458;4-[(6S)-2-Amino-6,7,8,9-tetrahydro-1-methoxy-5H-benzocyclohepten-6-yl]-1-piperazineethanol	319.225977	0.1822600000000007	positive	mcescaf	pluskal_nencka_mce_5001_N10_id
DNJLSGNTFNCKMH-UHFFFAOYSA-N	DNJLSGNTFNCKMH	CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2c(C)ccc(C)c2)CC1	CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2c(C)ccc(C)c2)CC1	844859-74-1	844859-74-1;2-((2,5-dimethylphenyl)sulfonyl)-2-(3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl)acetonitrile;2-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile;2-(2,5-DIMETHYLBENZENESULFONYL)-2-[3-(4-ETHYLPIPERAZIN-1-YL)QUINOXALIN-2-YL]ACETONITRILE;F3225-4873;STK714423;AKOS005532301;AO-022/43388185;[(2,5-dimethylphenyl)sulfonyl][3-(4-ethyl-1-piperazinyl)-2-quinoxalinyl]acetonitrile;[(2,5-dimethylphenyl)sulfonyl][3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile;Row192146	449.188546	2.34595	both	mcescaf	pluskal_nencka_mce_5001_N10_id
CTORQCPIHLPTDH-UHFFFAOYSA-N	CTORQCPIHLPTDH	c1ccc(CN2CCCCC23CCNC3)cc1	c1ccc(CN2CCCCC23CCNC3)cc1	6-benzyl-2,6-diazaspiro[4.5]decane	6-benzyl-2,6-diazaspiro[4.5]decane;1158750-93-6;DTXSID20744338;MFCD12406552;AKOS015996848;HG-0710;2,6-Diazaspiro[4.5]decane,6-(phenylmethyl)-;2448475-50-9;6-Benzyl-2,6-diazaspiro[4.5]decane dihydrochloride;CS-WAA0331;AKOS037651877;CS-17526;E83112	230.178299	2.3498900000000003	positive	mcescaf	pluskal_nencka_mce_5001_N11_id
OJUNYTBJAJOBBU-UHFFFAOYSA-N	OJUNYTBJAJOBBU	CCCc1c(C(=O)N2CCC(c3ccccc3)C2)snn1	CCCc1c(C(=O)N2CCC(c3ccccc3)C2)snn1	1208434-75-6	1208434-75-6;(3-phenylpyrrolidin-1-yl)(4-propyl-1,2,3-thiadiazol-5-yl)methanone;5-(3-phenylpyrrolidine-1-carbonyl)-4-propyl-1,2,3-thiadiazole;AKOS024520308;F5831-3145;(3-phenylpyrrolidin-1-yl)-(4-propylthiadiazol-5-yl)methanone;Row81907	301.124883	2.956170000000001	positive	mcescaf	pluskal_nencka_mce_5001_N11_id
XETMMGXIMOZVQV-NVBFEUDRSA-N	XETMMGXIMOZVQV	CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)Nc1c(N)cc(Br)cc1	CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1c(N)cc(Br)cc1	1256387-73-1	1256387-73-1;2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-[[(2-aMino-4-broMophenyl)aMino]carbonyl]-, 1,1-diMethylethyl ester, (1R,3S,4S)-;(1R,3S,4S)-tert-butyl 3-((2-amino-4-bromophenyl)carbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(2-amino-4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;SCHEMBL2707662;XETMMGXIMOZVQV-NVBFEUDRSA-N;CS-Z0010;AKOS037650418;CS-14780;C12749;(1R,3S,4S)-tert-butyl 3-(2-amino-4-bromophenylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,3S,4S)-tert-butyl3-((2-amino-4-bromophenyl)carbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-Azabicyclo[2.2.1]heptane-2-carboxylic acid,3-[[(2-aMino-4-broMophenyl)aMino]carbonyl]-,1,1-diMethylethyl ester,(1R,3S,4S)-	409.100104	2.99658	both	mcescaf	pluskal_nencka_mce_5001_N11_id
ROVHOULWRAFIDV-UHFFFAOYSA-N	ROVHOULWRAFIDV	COc1ccc(C2CC(c3cc(NS(C)(=O)=O)ccc3)=NN2C(=O)C2CCCCC2)cc1	COc1ccc(C2CC(c3cc(NS(C)(=O)=O)ccc3)=NN2C(=O)C2CCCCC2)cc1	851718-74-6	851718-74-6;N-(3-(1-(cyclohexanecarbonyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide;N-{3-[1-cyclohexanecarbonyl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide;AKOS024588186;N-[3-[2-(cyclohexanecarbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide;AB00684662-01;F0621-0544;Row98002	455.187877	3.3722600000000025	both	mcescaf	pluskal_nencka_mce_5001_N11_id
LFHTWEIGXOXAAM-HNNXBMFYSA-N	LFHTWEIGXOXAAM	COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1	COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1	923565-72-4	923565-72-4;1-Piperazinecarboxylic acid, 4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-methyl-, 1,1-dimethylethyl ester, (2S)-;(S)-tert-butyl 4-(4-(2-methoxy-2-oxoethyl)benzyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;SCHEMBL1704761;DTXSID801115206;CS-M2748;YLB56572;AKOS037650428;CS-14799;(S)-tert-butyl4-(4-(2-methoxy-2-oxoethyl)benzyl)-2-methylpiperazine-1-carboxylate;1,1-Dimethylethyl (2S)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-methyl-1-piperazinecarboxylate;1-Piperazinecarboxylic acid,4-[[4-(2-Methoxy-2-oxoethyl)phenyl]Methyl]-2-Methyl-,1,1-diMethylethyl ester,(2S)-	362.220557	2.733880000000001	positive	mcescaf	pluskal_nencka_mce_5001_N11_id
HBAPQLWHQNQERP-UHFFFAOYSA-N	HBAPQLWHQNQERP	S=c1oc(-c2ccccc2)nn1CN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1	S=c1oc(-c2ccccc2)nn1CN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1	5-phenyl-3-({4-[(5-phenyl-2-thioxo-1,3,4-oxadiazol-3(2H)-yl)methyl]-1-piperazinyl}methyl)-1,3,4-oxadiazole-2(3H)-thione	5-phenyl-3-({4-[(5-phenyl-2-thioxo-1,3,4-oxadiazol-3(2H)-yl)methyl]-1-piperazinyl}methyl)-1,3,4-oxadiazole-2(3H)-thione;AQ-346/42106770;5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione;Row230029	466.124566	3.531340000000002	missing	mcescaf	pluskal_nencka_mce_5001_N11_id
VECBWTIIANAIQM-UHFFFAOYSA-N	VECBWTIIANAIQM	CCn1cc(Br)c(-c2ccc(NC(=O)N(C)C)cc2)n1	CCn1cc(Br)c(-c2ccc(NC(=O)N(C)C)cc2)n1	942920-94-7	942920-94-7;N'-[4-(4-bromo-1-ethyl-1H-pyrazol-3-yl)phenyl]-N,N-dimethylurea;Urea, N'-[4-(4-bromo-1-ethyl-1H-pyrazol-3-yl)phenyl]-N,N-dimethyl-;3-(4-(4-Bromo-1-ethyl-1H-pyrazol-3-yl)phenyl)-1,1-dimethylurea;3-[4-(4-bromo-1-ethylpyrazol-3-yl)phenyl]-1,1-dimethylurea;N-[4-(4-Bromo-1-ethyl-1H-pyrazol-3-yl)phenyl]-N,N-dimethylurea;SCHEMBL4314208;VECBWTIIANAIQM-UHFFFAOYSA-N;CS-M2928;AKOS037650460;CS-14843;C12808	336.058573	2.665370000000001	positive	mcescaf	pluskal_nencka_mce_5001_N11_id
AGXCELDCMBHOOZ-UHFFFAOYSA-N	AGXCELDCMBHOOZ	CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1	CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1	N-(BUTAN-2-YL)-1-{[1-(PROPAN-2-YL)-1H-IMIDAZOL-4-YL]SULFONYL}PIPERIDINE-4-CARBOXAMIDE	N-(BUTAN-2-YL)-1-{[1-(PROPAN-2-YL)-1H-IMIDAZOL-4-YL]SULFONYL}PIPERIDINE-4-CARBOXAMIDE;HMS3509G17;AKOS021753978	356.188212	1.67139	both	mcescaf	pluskal_nencka_mce_5001_N11_id
YCNNHDUZLQPKJY-UHFFFAOYSA-N	YCNNHDUZLQPKJY	CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1	CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1	1228780-72-0	1228780-72-0;1-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazine;827EXU9VXN;1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;Piperazine, 1-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-;MFCD28129720;1-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazine;1-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazine;1-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazine dihydrochloride salt;1-[[2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazine;1-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine;Piperazine, 1-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-;UNII-827EXU9VXN;C19H27ClN2;SCHEMBL524887;AMY275;BCP28860;1-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-piperazine;AKOS025404153;CS-W009098;SB17748;AC-29699;DS-10090;SY116197;FT-0700758;EN300-7374389;A857116;1-[(4 inverted exclamation mark -Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-2-biphenylyl)methyl]piperazine	318.186277	4.154190000000003	positive	mcescaf	pluskal_nencka_mce_5001_N12_id
YXUAGQAGCSJGFK-UHFFFAOYSA-N	YXUAGQAGCSJGFK	O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1	O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1	1105219-14-4	1105219-14-4;2-(4-chlorophenoxy)-N-(2-(2-((4-fluorobenzyl)amino)-2-oxoethyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide;2-(4-chlorophenoxy)-N-[2-({[(4-fluorophenyl)methyl]carbamoyl}methyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]acetamide;AKOS024510550;VU0644772-1;F5486-0986;2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide;Row92211	474.092867	2.74915	both	mcescaf	pluskal_nencka_mce_5001_N12_id
WVZSEUPGUDIELE-UHFFFAOYSA-N	WVZSEUPGUDIELE	CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1	CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1	4-(3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl)phenol	4-(3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl)phenol;375856-62-5;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;1-Piperidinepropanol, alpha-(4-hydroxyphenyl)-beta-methyl-4-(phenylmethyl)-, (R*,S*)-;SCHEMBL1661301;169197-01-7;CS-M2763;AKOS037650435;CS-14807;C12773;alpha-(4-hydroxyphenyl)-beta-methyl-4-(phenylmethyl)-1-piperidine-propanol	339.219829	3.4445700000000024	positive	mcescaf	pluskal_nencka_mce_5001_N12_id
SVZXIEJDAKWINH-UHFFFAOYSA-N	SVZXIEJDAKWINH	Cc1cc2c(cc1)oc(Nc1ncc(C(=O)Nc3ccccc3C)c(C)n1)n2	Cc1cc2c(cc1)oc(Nc1ncc(C(=O)Nc3ccccc3C)c(C)n1)n2	4-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-methylphenyl)-5-pyrimidinecarboxamide	4-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-methylphenyl)-5-pyrimidinecarboxamide;4-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-methylphenyl)pyrimidine-5-carboxamide;578700-25-1;STK395109;AKOS000627598;AJ-292/42226166;Row141968	373.153875	2.7498700000000005	positive	mcescaf	pluskal_nencka_mce_5001_N12_id
QWMYLPKXJLBOLP-UHFFFAOYSA-N	QWMYLPKXJLBOLP	COC(=O)c1cn2nc(-c3cc(C)c(F)cc3)cc(C(C)C)c2n1	COC(=O)c1cn2nc(-c3cc(C)c(F)cc3)cc(C(C)C)c2n1	1690177-08-2	1690177-08-2;Methyl 6-(4-fluoro-3-methylphenyl)-8-isopropylimidazo[1,2-b]pyridazine-2-carboxylate;Imidazo[1,2-b]pyridazine-2-carboxylic acid, 6-(4-fluoro-3-methylphenyl)-8-(1-methylethyl)-, methyl ester;methyl 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carboxylate;SCHEMBL16599486;C18H18FN3O2;CS-B1368;AKOS037650749;CS-15261;C13221;Methyl6-(4-fluoro-3-methylphenyl)-8-isopropylimidazo[1,2-b]pyridazine-2-carboxylate	327.138305	2.9954600000000013	positive	mcescaf	pluskal_nencka_mce_5001_N12_id
KYVOJWMBYQSWRV-UHFFFAOYSA-N	KYVOJWMBYQSWRV	CCOC(=O)c1c(C)oc2c1c1c(OCN(CCO)C1)c1ccccc12	CCOC(=O)c1c(C)oc2c1c1c(OCN(CCO)C1)c1ccccc12	379252-72-9	379252-72-9;ethyl 3-(2-hydroxyethyl)-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate;ethyl 9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate;Ethyl 9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate;IFLab1_004598;Oprea1_422597;Oprea1_555542;HMS1425A22;STK961761;AKOS000808637;IDI1_010353;AF-399/40826259;SR-01000110552;SR-01000110552-1;Z56823857;F1094-0158;Row111860	355.141973	1.7319399999999998	missing	mcescaf	pluskal_nencka_mce_5001_N12_id
AXMZZGKKZDJGAZ-UHFFFAOYSA-N	AXMZZGKKZDJGAZ	CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O	CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O	Imrecoxib	Imrecoxib;395683-14-4;BAP-909;CHEMBL504535;SGW6W5758V;4-(4-(Methylsulfonyl)phenyl)-1-propyl-3-(p-tolyl)-1H-pyrrol-2(5H)-one;2H-Pyrrol-2-one, 1,5-dihydro-3-(4-methylphenyl)-4-(4-(methylsulfonyl)phenyl)-1-propyl-;Imricoxib;IMRECOXIB [WHO-DD];UNII-SGW6W5758V;SCHEMBL3034253;BDBM50293282;4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one;DB12354;MS-25939;HY-114200;CS-0079499;F82319;Q27289202	369.139865	3.289380000000002	positive	mcescaf	pluskal_nencka_mce_5001_N12_id
NXLUCRVLBLZPKL-UHFFFAOYSA-N	NXLUCRVLBLZPKL	c1cc2c(nc1)oc(Nc1ccc(Nc3nc4c(nccc4)o3)cc1)n2	c1cc2c(nc1)oc(Nc1ccc(Nc3nc4c(nccc4)o3)cc1)n2	AO-095/41417083	AO-095/41417083;N-[1,3]oxazolo[5,4-b]pyridin-2-yl-N-[4-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)phenyl]amine;Row198291	344.102174	1.86692	negative	mcescaf	pluskal_nencka_mce_5001_N12_id
DQZGBGLZCXHVCB-KGLIPLIRSA-N	DQZGBGLZCXHVCB	Cc1c(-c2ccc(CNC(=O)C3CC(O)CN3)cc2)scn1	Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3)cc2)scn1	(2S,4R)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide	"(2S,4R)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide;SCHEMBL15110242;EN300-7436998;(2S,4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide;1448189-45-4;1448189-90-9;(2S,4R)-4-Hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide hydrochloride;""(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride"";starbld0000639;SCHEMBL17941010;QNLCWFKBLGSPME-DFQHDRSWSA-N;YHC18990;AKOS037651335;CS-16546;CS-0100156;D72132;(2S,4R)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide HCl;(2S,4R)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl) pyrrolidine-2-carboxamide, hydrochloride;(2S,4R)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide, hydrochloride;(2S,4R)-4-hydroxy-N-{ [4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide hydrochloride;(2S,4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide hydrochloride"	317.119798	0.9680799999999998	both	mcescaf	pluskal_nencka_mce_5001_N13_id
ADCLVWNNQHSMHA-UHFFFAOYSA-N	ADCLVWNNQHSMHA	CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12	CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12	AKOS000541271	AKOS000541271;SR-01000500262;SR-01000500262-1;N-[2-(diethylamino)ethyl]-5,6-dimethyl-2,1,3-benzothiadiazole-4-sulfonamide;Row130884	342.118418	1.28239	positive	mcescaf	pluskal_nencka_mce_5001_N13_id
JDHHLKZLNWGAAV-MRXNPFEDSA-N	JDHHLKZLNWGAAV	COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)CC2C)cn1	COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1	1204975-11-0	1204975-11-0;(R)-Methyl 5-(4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl)pyrazine-2-carboxylate;Methyl (R)-5-(4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl)pyrazine-2-carboxylate;starbld0000768;SCHEMBL1140634;CHEMBL3971766;JDHHLKZLNWGAAV-MRXNPFEDSA-N;AKOS037651133;CS-15962;CS-0079516;D72352;(R)-4-(6-Benzyl-4,5-dimethyl-pyridazin-3-yl)-2-methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-carboxylic acid methyl ester;methyl 5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate	432.227374	1.94117	positive	mcescaf	pluskal_nencka_mce_5001_N13_id
RRSNSEJSUHNNQD-UHFFFAOYSA-N	RRSNSEJSUHNNQD	O=C(Nc1cccc(C(F)(F)F)c1)OCCc1ccccn1	O=C(Nc1cccc(C(F)(F)F)c1)OCCc1ccccn1	2-(2-pyridinyl)ethyl 3-(trifluoromethyl)phenylcarbamate	2-(2-pyridinyl)ethyl 3-(trifluoromethyl)phenylcarbamate;AI-204/43372117;2-pyridin-2-ylethyl N-[3-(trifluoromethyl)phenyl]carbamate;Row139569	310.092912	3.401570000000002	both	mcescaf	pluskal_nencka_mce_5001_N13_id
PBBKAMYFZVSJCI-PWSUYJOCSA-N	PBBKAMYFZVSJCI	CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2nc(Cl)n1	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2nc(Cl)n1	1616761-00-2	1616761-00-2;3-((3R,4R)-3-((2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile;2-Chloro-tofacitinib;8J9ZSS3KKQ;N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine;3-[(3R,4R)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile;(3R,4R)-3-((2-Chloro-7H-pyrrolo(2,3-d)pyrimidin-4-yl)methylamino)-4-methyl-beta-oxo-1-piperidinepropanenitrile;(3R,4R)-3-[(2-Chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)methylamino]-4-methyl-beta-oxo-1-piperidinepropanenitrile;3-[(3R,4R)-3-({2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl}(methyl)amino)-4-methylpiperidin-1-yl]-3-oxopropanenitrile;UNII-8J9ZSS3KKQ;SCHEMBL15861365;DTXSID101109682;CS-M2306;AKOS037647847;AS-75015;C12681;(3R,4R)-3-((2-CHLORO-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)METHYLAMINO)-4-METHYL-.BETA.-OXO-1-PIPERIDINEPROPANENITRILE;1-PIPERIDINEPROPANENITRILE, 3-((2-CHLORO-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)METHYLAMINO)-4-METHYL-.BETA.-OXO-, (3R,4R)-;1-Piperidinepropanenitrile, 3-((2-chloro-7H-pyrrolo(2,3-d)pyrimidin-4-yl)methylamino)-4-methyl-beta-oxo-, (3R,4R)-	346.130887	1.3891499999999997	both	mcescaf	pluskal_nencka_mce_5001_N13_id
VHEDYJLUHIJHSL-UHFFFAOYSA-N	VHEDYJLUHIJHSL	COc1cc(C(=O)COCC(=O)c2c(OC)cc(C)c(OC)c2)c(OC)cc1C	COc1cc(C(=O)COCC(=O)c2c(OC)cc(C)c(OC)c2)c(OC)cc1C	1-(2,5-dimethoxy-4-methylphenyl)-2-[2-(2,5-dimethoxy-4-methylphenyl)-2-oxoethoxy]ethanone	1-(2,5-dimethoxy-4-methylphenyl)-2-[2-(2,5-dimethoxy-4-methylphenyl)-2-oxoethoxy]ethanone;AK-249/36783024;Row142697	402.167853	1.35156	positive	mcescaf	pluskal_nencka_mce_5001_N13_id
WLTNPZPMVAIRRH-UHFFFAOYSA-N	WLTNPZPMVAIRRH	Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(Br)c4)-c3n2)n1	Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(Br)c4)-c3n2)n1	1282514-63-9	1282514-63-9;9-Bromo-2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine;Imidazo[1,2-d][1,4]benzoxazepine, 9-bromo-5,6-dihydro-2-[3-methyl-1-(1-methylethyl)-1H-1,2,4-triazol-5-yl]-;9-bromo-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;SCHEMBL1485513;WLTNPZPMVAIRRH-UHFFFAOYSA-N;AMY39918;BCP13409;CS-M2565;AKOS027423147;SB17834;CS-13122;12-bromo-4-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-9-oxa-3,6-diazatricyclo[8.4.0.02,6]tetradeca1(14),2,4,10,12-pentaene;8-Bromo-2-(2-isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene;8-bromo-2-(2-isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diazabenzo[e]azulene;IMidazo[1,2-d][1,4]benzoxazepine,9-broMo-5,6-dihydro-2-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]-	387.069472	2.575660000000001	positive	mcescaf	pluskal_nencka_mce_5001_N13_id
ZWTIHMWHBJYSPJ-UHFFFAOYSA-N	ZWTIHMWHBJYSPJ	CC1=C(C(=O)OC2CCCCCC2)C(c2cccc3ccccc23)NC(=O)N1	CC1=C(C(=O)OC2CCCCCC2)C(c2cccc3ccccc23)NC(=O)N1	cycloheptyl 6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate	cycloheptyl 6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;cycloheptyl 6-methyl-4-(naphthalen-1-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;Oprea1_118151;Oprea1_840627;STK402560;AKOS000657063;AKOS021987064;cycloheptyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;EU-0003247;AG-205/11867120;SR-01000417379;SR-01000417379-1;Row115448	378.194343	4.250570000000002	positive	mcescaf	pluskal_nencka_mce_5001_N13_id
NZBGMLVZHPHCAR-UHFFFAOYSA-N	NZBGMLVZHPHCAR	Clc1cccc(Nc2nccc(-c3cc(Cl)ncc3)n2)c1	Clc1cccc(Nc2nccc(-c3cc(Cl)ncc3)n2)c1	N-(3-chlorophenyl)-4-(2-chloropyridin-4-yl)pyrimidin-2-amine	N-(3-chlorophenyl)-4-(2-chloropyridin-4-yl)pyrimidin-2-amine;164658-40-6;2-Pyrimidinamine, N-(3-chlorophenyl)-4-(2-chloro-4-pyridinyl)-;N-(3-chloro-phenyl)-4-(2-chloro-4-pyridyl)-2-pyrimidineamine;N-[3-chloro-phenyl]-4-(2-chloro-4-pyridyl)-2-pyrimidineamine;SCHEMBL3513778;NZBGMLVZHPHCAR-UHFFFAOYSA-N;CS-M0545;VCC320670;AKOS037650121;AM80977;CS-14309;N-(3-chloro-phenyl)-4-(2-chloro4-pyridyl)-2-pyrimidineamine;(3-chloro-phenyl)-[4-(2-chloro-pyridin-4-yl)-pyrimidin-2-yl]-amine	316.028252	3.4477600000000024	positive	mcescaf	pluskal_nencka_mce_5001_N14_id
HUBBWLKKJRRKRI-UHFFFAOYSA-N	HUBBWLKKJRRKRI	CC(=O)N(c1cc(Br)ccc1)C1C=CS(=O)(=O)C1	CC(=O)N(c1cc(Br)ccc1)C1C=CS(=O)(=O)C1	722465-57-8	722465-57-8;N-(3-bromophenyl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide;N-(3-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide;N-(3-bromophenyl)-N-(1,1-dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)acetamide;MLS000100038;CHEMBL1351208;HMS2485N21;N-(3-bromophenyl)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)acetamide;AKOS002221775;AKOS016143084;SMR000081739;SR-01000296417;SR-01000296417-1;F1738-0034;Row123863	328.972126	1.73209	missing	mcescaf	pluskal_nencka_mce_5001_N14_id
LJIOPYIRIXFZLY-UHFFFAOYSA-N	LJIOPYIRIXFZLY	CC(C)(C)OC(=O)N1CCC(C#N)(NCc2ccc(Br)cc2)CC1	CC(C)(C)OC(=O)N1CCC(C#N)(NCc2ccc(Br)cc2)CC1	tert-Butyl 4-((4-bromobenzyl)amino)-4-cyanopiperidine-1-carboxylate	tert-Butyl 4-((4-bromobenzyl)amino)-4-cyanopiperidine-1-carboxylate;2445225-39-6;CS-WAA0179;AKOS037651818;CS-17447;CS-0035070;E83077	393.105189	3.7772700000000015	missing	mcescaf	pluskal_nencka_mce_5001_N14_id
SANVSVFLLSZATJ-UHFFFAOYSA-N	SANVSVFLLSZATJ	CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12	CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12	894004-69-4	894004-69-4;2-[(1-{[bis(propan-2-yl)carbamoyl]methyl}-1H-indol-3-yl)sulfonyl]-N-methylacetamide;N,N-diisopropyl-2-(3-((2-(methylamino)-2-oxoethyl)sulfonyl)-1H-indol-1-yl)acetamide;AKOS024621786;SR-01000019432;SR-01000019432-1;F2017-0769;2-[3-[2-(methylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide;Row86578	393.172227	1.2699700000000005	both	mcescaf	pluskal_nencka_mce_5001_N14_id
HSHRFFFZTGESCG-UHFFFAOYSA-N	HSHRFFFZTGESCG	CC(C)CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C	CC(C)CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C	1956426-26-8	1956426-26-8;tert-Butyl (3-isobutyl-4-oxo-1,3,7-triazaspiro[4.5]dec-1-en-2-yl)carbamate;(E)-tert-Butyl (3-isobutyl-4-oxo-1,3,7-triazaspiro[4.5]decan-2-ylidene)carbamate;CS-WAA0148;AKOS037650968;CS-15587;CS-0035067;F50226;tert-Butyl(3-isobutyl-4-oxo-1,3,7-triazaspiro[4.5]dec-1-en-2-yl)carbamate;Carbamic acid, N-[3-(2-methylpropyl)-4-oxo-1,3,7-triazaspiro[4.5]dec-1-en-2-yl]-, 1,1-dimethylethyl ester	324.216141	1.4874999999999996	positive	mcescaf	pluskal_nencka_mce_5001_N14_id
GOBODBJPUZKVPJ-UHFFFAOYSA-N	GOBODBJPUZKVPJ	CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1	CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1	4-bromo-N'-(2,2-dimethyl-1,2-dihydrobenzo[f]isoquinolin-4-yl)benzohydrazide	4-bromo-N'-(2,2-dimethyl-1,2-dihydrobenzo[f]isoquinolin-4-yl)benzohydrazide;4-bromo-N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)benzohydrazide;STK676332;AKOS001736363;SR-01000528801;SR-01000528801-1;4-BROMO-N'-{2,2-DIMETHYL-1H,2H-BENZO[F]ISOQUINOLIN-4-YL}BENZOHYDRAZIDE;Row125624	421.078974	4.025650000000002	both	mcescaf	pluskal_nencka_mce_5001_N14_id
GOCYRUJORHJQLB-UHFFFAOYSA-N	GOCYRUJORHJQLB	CCCOc1cc(Oc2cc3c(cc2N)n(C)c(=O)n3C)ccc1	CCCOc1cc(Oc2cc3c(cc2N)n(C)c(=O)n3C)ccc1	1800477-35-3	1800477-35-3;5-Amino-1,3-dimethyl-6-(3-propoxyphenoxy)-1H-benzo[d]imidazol-2(3H)-one;5-Amino-1,3-dimethyl-6-(3-propoxyphenoxy)-1,3-dihydro-2H-benzo[d]imidazol-2-one;5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one;starbld0013763;SCHEMBL21458947;CS-0067126;E80942	327.158292	1.7439299999999998	positive	mcescaf	pluskal_nencka_mce_5001_N14_id
DRNHVVJPFSVOGD-UHFFFAOYSA-N	DRNHVVJPFSVOGD	COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12	COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12	methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate	methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate;308295-85-4;SMR000107623;CBMicro_002845;Oprea1_599580;MLS000111701;MLS002540463;CHEMBL1522728;REGID_for_CID_979502;HMS2411I17;SMSF0018451;CCG-18089;STK840664;AKOS001486841;methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methylbenzofuran-3-carboxylate;CB04472;BIM-0002584.P001;SR-01000456946;SR-01000456946-1;F0821-0372;Z275255502;Row93636	382.041586	3.2840700000000016	missing	mcescaf	pluskal_nencka_mce_5001_N14_id
VGWQLZSDXUPRIN-UHFFFAOYSA-N	VGWQLZSDXUPRIN	CC(C)(C)OC(=O)N1CCC(n2ccc3c2ncnc3Cl)C1	CC(C)(C)OC(=O)N1CCC(n2ccc3c2ncnc3Cl)C1	1240301-66-9	1240301-66-9;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;SCHEMBL515118;AKOS037651036;CS-15749;CS-0042294;D72118;tert-butyl3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate	322.119654	2.8381800000000013	positive	mcescaf	pluskal_nencka_mce_5001_N15_id
PKGVVMPOWWFWIV-UHFFFAOYSA-N	PKGVVMPOWWFWIV	O=C(c1cc2c(cc1)n(Cc1ccccc1)c(=O)o2)c1cc2c(cc1)n(Cc1ccccc1)c(=O)o2	O=C(c1cc2c(cc1)n(Cc1ccccc1)c(=O)o2)c1cc2c(cc1)n(Cc1ccccc1)c(=O)o2	190074-19-2	190074-19-2;3-benzyl-6-(3-benzyl-2-oxo-1,3-benzoxazole-6-carbonyl)-1,3-benzoxazol-2-one;AN-829/14685032;DTXSID40400767;3-benzyl-6-[(3-benzyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)carbonyl]-1,3-benzoxazol-2(3H)-one;Row189478	476.137222	5.554100000000005	missing	mcescaf	pluskal_nencka_mce_5001_N15_id
BVUDZYDQGITIJZ-UHFFFAOYSA-N	BVUDZYDQGITIJZ	COC(=O)N1CCCC(Nc2nn(C)nn2)c2cc(C)cc(C)c21	COC(=O)N1CCCC(Nc2nn(C)nn2)c2cc(C)cc(C)c21	methyl 7,9-dimethyl-5-((2-methyl-2H-tetrazol-5-yl)amino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carboxylate	methyl 7,9-dimethyl-5-((2-methyl-2H-tetrazol-5-yl)amino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carboxylate;2436749-93-6;starbld0014171;CS-M2206;AKOS037651601;SB17997;CS-17121;E82835;methyl (5S)-7,9-dimethyl-5-[(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carboxylate	330.180424	1.42139	positive	mcescaf	pluskal_nencka_mce_5001_N15_id
QPUNXBZPYVPLNN-UHFFFAOYSA-N	QPUNXBZPYVPLNN	COc1cc2c(cc1)nc(-n1ncc(Cl)c(Cl)c1=O)s2	COc1cc2c(cc1)nc(-n1ncc(Cl)c(Cl)c1=O)s2	4,5-dichloro-2-(6-methoxy-1,3-benzothiazol-2-yl)-3(2H)-pyridazinone	4,5-dichloro-2-(6-methoxy-1,3-benzothiazol-2-yl)-3(2H)-pyridazinone;AP-501/43301388;4,5-dichloro-2-(6-methoxy-1,3-benzothiazol-2-yl)pyridazin-3-one;Row219480	326.963603	2.976650000000001	positive	mcescaf	pluskal_nencka_mce_5001_N15_id
RYDSJJXCDQFTKF-INPHSSGZSA-N	RYDSJJXCDQFTKF	CC(C)(C)OC(=O)NC1CC(O)COC1c1c(F)ccc(F)c1	CC(C)(C)OC(=O)N[C@H]1CC(O)CO[C@@H]1c1c(F)ccc(F)c1	1172623-99-2	1172623-99-2;tert-Butyl ((2R,3S)-2-(2,5-difluorophenyl)-5-hydroxytetrahydro-2H-pyran-3-yl)carbamate;tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate;(5S,6R)-5-(Boc-amino)-6-(2,5-difluorophenyl)-3-hydroxytetrahydropyran;tert-butyl [(2R,3S)-2-(2,5-difluorophenyl)-5-hydroxytetrahydro-2H-pyran-3-yl]carbamate;D-glycero-Pentitol, 1,5-anhydro-3,4-dideoxy-5-C-(2,5-difluorophenyl)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2xi,5R)-;RYDSJJXCDQFTKF-INPHSSGZSA-N;SCHEMBL17380246;DTXSID401106770;AMY16584;CS-M3107;XWB62399;AKOS025396350;DS-8573;(2xi,5R)-1,5-Anhydro-3,4-dideoxy-5-C-(2,5-difluorophenyl)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-D-glycero-pentitol;AC-31674;A921275;tert-butyl((2R,3S)-2-(2,5-difluorophenyl)-5-hydroxytetrahydro-2H-pyran-3-yl)carbamate	329.143865	2.6256900000000014	missing	mcescaf	pluskal_nencka_mce_5001_N15_id
ORAFUOBDNHPSBN-UHFFFAOYSA-N	ORAFUOBDNHPSBN	Cc1cc(C)c2nc(Nc3nc(=O)c4c(CCCC4)[nH]3)nc(C)c2c1	Cc1cc(C)c2nc(Nc3nc(=O)c4c(CCCC4)[nH]3)nc(C)c2c1	2-[(4,6,8-trimethylquinazolin-2-yl)amino]-3,4,5,6,7,8-hexahydroquinazolin-4-one	2-[(4,6,8-trimethylquinazolin-2-yl)amino]-3,4,5,6,7,8-hexahydroquinazolin-4-one	335.17461	2.6974600000000004	positive	mcescaf	pluskal_nencka_mce_5001_N15_id
PSALGBJISLTIDE-SQWLQELKSA-N	PSALGBJISLTIDE	CC1(C)C2CCC(COC3=C(C4CC4)CN4C(=C3)NN=C4NS(C)(=O)=O)C1C2	CC1(C)[C@@H]2CC[C@@H](COC3=C(C4CC4)CN4C(=C3)NN=C4NS(C)(=O)=O)[C@H]1C2	2459946-46-2	2459946-46-2;N-(6-cyclopropyl-7-(((1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methoxy)-1H-4l4-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanesulfonamide;CS-WAA0180;AKOS037651819;CS-17448;CS-0035062;2448152-70-1;N-(6-Cyclopropyl-7-(((1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methoxy)-1,5-dihydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanesulfonamide;Rel-N-(6-cyclopropyl-7-(((1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methoxy)-1,5-dihydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanesulfonamide	406.203862	2.3198	missing	mcescaf	pluskal_nencka_mce_5001_N15_id
MAEFWHREHKLMAG-UHFFFAOYSA-N	MAEFWHREHKLMAG	COCc1c2c(N)c(C(=O)Nc3c4ncccc4cc(Br)c3)sc2nc(C)c1	COCc1c2c(N)c(C(=O)Nc3c4ncccc4cc(Br)c3)sc2nc(C)c1	3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide	3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide;ChemDiv1_018155;Oprea1_350872;SCHEMBL429161;HMS638J05;STK765212;AKOS001756217;AG-205/40649659;SR-01000533891;SR-01000533891-1;3-amino-N-(6-bromoquinolin-8-yl)-6-methyl-4-[(methyloxy)methyl]thieno[2,3-b]pyridine-2-carboxamide;Row118642	456.025559	3.114130000000002	positive	mcescaf	pluskal_nencka_mce_5001_N15_id
PSZGSAQBIBBCRP-UHFFFAOYSA-N	PSZGSAQBIBBCRP	Cn1nc(C(F)F)c(C(=O)O)c1Oc1cccc(C(F)(F)F)c1	Cn1nc(C(F)F)c(C(=O)O)c1Oc1cccc(C(F)(F)F)c1	1369490-06-1	1369490-06-1;3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazole-4-carboxylic acid;3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid;3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-;SCHEMBL876698;C13H9F5N2O3;MFCD30185166;AKOS027429200;SB18307;AS-55005;CS-0044326;W12141;A908142;3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazole-4-carboxylicacid	336.053333	2.7780500000000004	negative	mcescaf	pluskal_nencka_mce_5001_N16_id
ZJSATCKSMHAMCX-UHFFFAOYSA-N	ZJSATCKSMHAMCX	Cc1nc(N(C)C2CN(c3nnc(-c4ccc(F)cc4)cc3)C2)c2cnn(C)c2n1	Cc1nc(N(C)C2CN(c3nnc(-c4ccc(F)cc4)cc3)C2)c2cnn(C)c2n1	2415565-36-3	2415565-36-3;N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-methylazetidin-3-amine;AKOS040721300;N-[1-[6-(4-Fluorophenyl)pyridazin-3-yl]azetidin-3-yl]-N,1,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine;Row77720	404.187321	0.9684499999999998	both	mcescaf	pluskal_nencka_mce_5001_N16_id
IDWNJOLWBHWNSN-JTQLQIEISA-N	IDWNJOLWBHWNSN	O=C(Nc1c(-c2ccccc2)nns1)C1CCCN1	O=C(Nc1c(-c2ccccc2)nns1)[C@@H]1CCCN1	SCHEMBL10166870	"SCHEMBL10166870;873581-19-2;(S)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide hydrochloride;2-Pyrrolidinecarboxamide, N-(4-phenyl-1,2,3-thiadiazol-5-yl)-, monohydrochloride, (2S)- (9CI);""(2S)-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;hydrochloride"";CS-M2982;YJB58119;AKOS037650476;CS-14864;C12826;(S)-N-(4-PHENYL-1,2,3-THIADIAZOL-5-YL)PYRROLIDINE-2-CARBOXAMIDE HCL;(S)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamidehydrochloride"	274.088832	1.1349699999999998	both	mcescaf	pluskal_nencka_mce_5001_N16_id
XGOFSKTVJROTAW-UHFFFAOYSA-N	XGOFSKTVJROTAW	Cc1c(CN2CCC(C)CC2)c(=O)c2c(ccc(OCC(C)C)c2)[nH]1	Cc1c(CN2CCC(C)CC2)c(=O)c2c(ccc(OCC(C)C)c2)[nH]1	AKOS002244119	AKOS002244119;2-methyl-3-[(4-methylpiperidin-1-yl)methyl]-6-(2-methylpropoxy)-1H-quinolin-4-one;6-isobutoxy-2-methyl-3-[(4-methyl-1-piperidinyl)methyl]-4-quinolinol;Row234893	342.230728	4.002860000000003	positive	mcescaf	pluskal_nencka_mce_5001_N16_id
NFSGFPCXDHZFDP-UHFFFAOYSA-N	NFSGFPCXDHZFDP	Clc1cc2c(cc1)nc(-c1cc(Br)ccc1)[nH]2	Clc1cc2c(cc1)nc(-c1cc(Br)ccc1)[nH]2	1541475-50-6	1541475-50-6;2-(3-Bromophenyl)-6-chloro-1H-benzo[d]imidazole;2-(3-bromophenyl)-6-chloro-1H-benzimidazole;CS-WAA0066;CHEMBL3819206;AKOS008956803;AKOS037646054;AS-66030;CS-0035402;2-(3-bromophenyl)-5-chloro-1H-benzimidazole;1H-Benzimidazole, 2-(3-bromophenyl)-6-chloro-;2-(3-bromophenyl)-5-chloro-1H-1,3-benzodiazole;2-(3-bromophenyl)-6-chloro-1H-1,3-benzodiazole	305.955938	3.837360000000001	both	mcescaf	pluskal_nencka_mce_5001_N16_id
YMHYAXRYTINIMH-UHFFFAOYSA-N	YMHYAXRYTINIMH	O=C(CCCSc1nc2c(c3c(CCC3)s2)c(=O)[nH]1)NC1CCCCC1	O=C(CCCSc1nc2c(c3c(CCC3)s2)c(=O)[nH]1)NC1CCCCC1	N-cyclohexyl-4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide	N-cyclohexyl-4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide;STL079548;AKOS002181028;AB00674391-01;AF-399/42027770;N-cyclohexyl-4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]butanamide;Row113136	391.138819	4.048540000000003	missing	mcescaf	pluskal_nencka_mce_5001_N16_id
PLNMMTCSZQTASX-QVKMIARZSA-N	PLNMMTCSZQTASX	CC1OC(=O)C2CC(F)(F)C(C)C(COCc3ccccc3)C12	C[C@H]1OC(=O)[C@@H]2CC(F)(F)[C@@H](C)[C@H](COCc3ccccc3)[C@H]12	(3R,3aS,4R,5S,7aR)-4-((Benzyloxy)methyl)-6,6-difluoro-3,5-dimethylhexahydroisobenzofuran-1(3H)-one	(3R,3aS,4R,5S,7aR)-4-((Benzyloxy)methyl)-6,6-difluoro-3,5-dimethylhexahydroisobenzofuran-1(3H)-one;2381115-77-9;CS-WAA0277;AKOS037651854;CS-17497;E83100	324.153701	3.6174900000000014	missing	mcescaf	pluskal_nencka_mce_5001_N16_id
FASDKYOPVNHBLU-ZETCQYMHSA-N	FASDKYOPVNHBLU	CCCNC1CCc2c(C1)sc(N)n2	CCCN[C@H]1CCc2c(C1)sc(N)n2	pramipexole	"pramipexole;104632-26-0;(-)-Pramipexole;Pramipexol;(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine;Mirapexin;Sifrol;(S)-Pramipexole;Pramipexolum;SUD919CL2Y;Mirapex;U-98528E;Oprymea;SND 919;(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;SND-919;PRAMIPEXOLE HCl;SUD-919CL2Y;CHEBI:8356;CHEMBL301265;DTXSID6023496;(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;83619PEU5T;2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-;NSC-760426;PRAMIPEXOLE HYDROCHLORIDE;NCGC00167441-01;2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6S)-;(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;DTXCID203496;Pramipexol [Spanish];Pramipexolum [Latin];SND-919CL2Y;556801-24-2;SMR000449298;CAS-104632-26-0;SR-01000763219;Pramipexole (USAN/INN);(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine;SUD 919CL2Y;UNII-83619PEU5T;Pramipexole [USAN:INN:BAN];MFCD00869076;(-) Pramipexole;Pramipexole (Mirapex);Spectrum_001838;111GE001;SpecPlus_000820;PRAMIPEXOLE [MI];2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (S)-;Spectrum5_001453;PRAMIPEXOLE [INN];PRAMIPEXOLE [USAN];EC 600-593-1;PRAMIPEXOLE [VANDF];SCHEMBL35376;GTPL953;KBioSS_002343;PRAMIPEXOLE [WHO-DD];MLS000758250;MLS001423952;BIDD:GT0250;DivK1c_006916;HSDB 8253;KBio1_001860;KBio2_002340;KBio2_004908;KBio2_007476;CTC-501;(s)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole;(s)-4,5,6,7-tetrahydro-n6-propyl-2,6-benzothiazolediamine;HMS2051A21;HMS2090C15;HMS2232B03;HMS3884L19;""(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole"";AMY10837;HY-B0410;Tox21_112445;BDBM50116766;CX1349;s2460;AKOS016843188;Tox21_112445_1;CCG-100823;DB00413;NC00073;NSC 760426;NCGC00167441-02;NCGC00167441-03;NCGC00167441-10;DS-14807;DB-038042;P2879;SW197453-4;D05575;EN300-150086;AB00053772-12;AB00053772-13;AB00053772_14;AB00053772_16;A801025;A901248;Q421304;J-001211;SR-01000763219-5;SR-01000763219-6;(6S)-4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine;(6S)-N'-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;(s)-(-)-2-amino-6-n-propylamino-4,5,6,7-tetrahydrobenzothiazole;(S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;""N'-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine; (S)-2-Amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine"";191217-81-9;Pramipexole (dihydrochloride hydrate);Pramipexole dihydrochloride monohydrate;(S)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine dihydrochloride hydrate;Pramipexole 2HCl Monohydrate;Daquiran;Pramipexole hydrochloride hydrate;Pramipexole Teva;Pramipexole accord;SND919CL2Y;BI-Sifrol;PNU-98528E;191712-81-9;(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole dihydrochloride monohydrate;Pramipexole dihydrochloride [USAN];DTXSID1044227;CHEBI:51147;3D867NP06J;""(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrate;dihydrochloride"";Pramipexole hydrochloride hydrate (JAN);Pramipexole Dihydrochloride Anhydrous;PRAMIPEXOLE HYDROCHLORIDE HYDRATE [JAN];Pramipexole HCl hydrate;UNII-3D867NP06J;Pramipexole dihydrochloride hydrate;pramipexole hydrate dihydrochloride;PNU 98528E;Mirapex (TN);Pramipexole dihydrochloride [USAN:USP];CHEMBL3182733;DTXCID9024227;HY-B0410A;Pramipexole dihydrochloride (USP);""(S)-2-amino-4,5,6,7-tetrahydro-6-(propylaMino)benzothiazole dihydrochloride Monohydrate;(S)-2-amino-4,5,6,7-tetrahydro-6-(propylaMino)benzothiazole dihydrochloride Monohydrate"";Pramipexole Hydrochloride Monohydrate;Tox21_302316;MFCD02183927;s2011;AKOS015917338;CCG-267486;KS-1308;(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrate dihydrochloride;2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, monohydrate, (6S)-;NCGC00255978-01;PRAMIPEXOLE HYDROCHLORIDE [MART.];112GI013;BP162212;BP164285;PRAMIPEXOLE DIHYDROCHLORIDE [VANDF];CAS-191217-81-9;CS-0013154;SW197453-5;(S)-Pramipexole 2HCl monohydrate - EP Grade;Pramipexole dihydrochloride monohydrate- Bio-X;D00559;EN300-123061;T72003;PRAMIPEXOLE DIHYDROCHLORIDE [ORANGE BOOK];A846638;PRAMIPEXOLE DIHYDROCHLORIDE [USP MONOGRAPH];J-012354;PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [MI];Q27888021;PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [EMA EPAR];PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [USP-RS];PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [WHO-DD];Z1551900340;PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE [EP MONOGRAPH];(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride hydrate;(s)-2-amino-4,5,6,7-tetrahydro-6(propylamino)benzothiazole dihydrochloride monohydrate;(S)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine 2HCl hydrate;(S)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diaminedihydrochloridehydrate"	211.114319	1.09217	positive	mcescaf	pluskal_nencka_mce_5001_N16_id
JUAQQVMXHKMMNL-UHFFFAOYSA-N	JUAQQVMXHKMMNL	COC(=O)c1c2nc(C3CC3)[nH]c2cc(-c2c(C)onc2C)c1	COC(=O)c1c2nc(C3CC3)[nH]c2cc(-c2c(C)onc2C)c1	methyl 2-cyclopropyl-5-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazole-7-carboxylate	methyl 2-cyclopropyl-5-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazole-7-carboxylate;1637771-11-9;Methyl 2-cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazole-4-carboxylate;SCHEMBL16225755;JUAQQVMXHKMMNL-UHFFFAOYSA-N;CS-0105427;C92674;E81277	311.126991	2.4714600000000004	both	mcescaf	pluskal_nencka_mce_5001_N17_id
NTVQGIQRXWIFGO-UHFFFAOYSA-N	NTVQGIQRXWIFGO	N#CCC(=O)N(C(=O)Nc1c(F)cc(I)cc1)C1CC1	N#CCC(=O)N(C(=O)Nc1c(F)cc(I)cc1)C1CC1	871700-26-4	871700-26-4;2-Cyano-N-cyclopropyl-N-((2-fluoro-4-iodophenyl)carbamoyl)acetamide;2-cyano-N-cyclopropyl-N-(2-fluoro-4-iodophenylcarbamoyl)acetamide;2-cyano-N-cyclopropyl-N-[(2-fluoro-4-iodophenyl)carbamoyl]acetamide;SCHEMBL1419210;DTXSID10732729;NTVQGIQRXWIFGO-UHFFFAOYSA-N;BCP14582;CS-M1669;WJB70026;AKOS016000358;CS-13335;A915831;1-(2-cyano-acetyl)-1-cyclopropyl 3-(2-fluoro-4-iodo-phenyl)-urea;1-(2-cyano-acetyl)-1-cyclopropyl-3-(2-fluoro-4-iodo-phenyl)-urea;Acetamide, 2-cyano-N-cyclopropyl-N-[[(2-fluoro-4-iodophenyl)amino]carbonyl]-;AcetaMide,2-cyano-N-cyclopropyl-N-[[(2-fluoro-4-iodophenyl)aMino]carbonyl]-	386.988003	2.48627	both	mcescaf	pluskal_nencka_mce_5001_N17_id
KWAOMOJZTHPLNO-OAHLLOKOSA-N	KWAOMOJZTHPLNO	CC(C)(C)OC(=O)Nc1c(F)cc(NCC(O)COCc2ccccc2)c(Br)c1	CC(C)(C)OC(=O)Nc1c(F)cc(NC[C@@H](O)COCc2ccccc2)c(Br)c1	(R)-tert-butyl (4-((3-(benzyloxy)-2-hydroxypropyl)aMino)-5-broMo-2-fluorophenyl)carbaMate	(R)-tert-butyl (4-((3-(benzyloxy)-2-hydroxypropyl)aMino)-5-broMo-2-fluorophenyl)carbaMate;CS-0009152;E80852;2380827-55-2	468.105998	4.108870000000002	positive	mcescaf	pluskal_nencka_mce_5001_N17_id
CWZRACDIDASDPP-OAHLLOKOSA-N	CWZRACDIDASDPP	CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21	CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21	1346574-55-7	1346574-55-7;(R)-6-bromo-1-(sec-butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-1H-indole-4-carboxamide;6-bromo-1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide;SCHEMBL2588655;CWZRACDIDASDPP-OAHLLOKOSA-N;CS-M2403;WDC57455;AKOS037650375;CS-14718;C12690	443.120839	5.116280000000004	both	mcescaf	pluskal_nencka_mce_5001_N17_id
VWEMYHDJVJQLKH-JTQLQIEISA-N	VWEMYHDJVJQLKH	COC(=O)NC(C)CNc1nccc(-c2cn(C(C)C)nc2I)n1	COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2I)n1	1269440-60-9	1269440-60-9;methyl (S)-(1-((4-(3-iodo-1-isopropyl-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)propan-2-yl)carbamate;methyl N-[(2S)-1-[[4-(3-iodo-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]propan-2-yl]carbamate;CarbaMic acid, N-[(1S)-2-[[4-[3-iodo-1-(1-Methylethyl)-1H-pyrazol-4-yl]-2-pyriMidinyl]aMino]-1-Methylethyl]-, Methyl ester;SCHEMBL8236205;C15H21IN6O2;VWEMYHDJVJQLKH-JTQLQIEISA-N;DTXSID501109127;(S)-Methyl 1-(4-(3-iodo-1-isopropyl-1H-pyrazol-4-yl)pyrimidin-2-ylamino)propan-2-ylcarbamate;CS-0010958;E80862;(S)-Methyl 1-(4-(3-iodo-isopropyl-1H-pyrazol-4-yl)pyrimidin-2-ylamino)propan-2-ylcarbamate;CarbaMic acid,N-[(1S)-2-[[4-[3-iodo-1-(1-Methylethyl)-1H-pyrazol-4-yl]-2-pyriMidinyl]aMino]-1-Methylethyl]-,Methyl ester;Carbamicacid,N-[(1S)-2-[[4-[3-iodo-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-,methylester;Methyl N-[(1S)-2-[[4-[3-iodo-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]carbamate	444.077072	1.92137	positive	mcescaf	pluskal_nencka_mce_5001_N17_id
DGCPPOUSEIOSMG-UHFFFAOYSA-N	DGCPPOUSEIOSMG	COC(=O)c1c(I)cc2cn[nH]c2c1	COC(=O)c1c(I)cc2cn[nH]c2c1	Methyl 5-iodo-1H-indazole-6-carboxylate	Methyl 5-iodo-1H-indazole-6-carboxylate;1227268-85-0;5-Iodo-indazole-6-carboxylic acid methyl ester;1H-Indazole-6-carboxylic acid, 5-iodo-, methyl ester;1h-indazole-6-carboxylic acid,5-iodo-,methyl ester;AMY9782;DTXSID401278315;AKOS027254094;Methyl5-iodo-1H-indazole-6-carboxylate;CS-16384;CS-0096464	301.955225	1.47097	negative	mcescaf	pluskal_nencka_mce_5001_N17_id
PIBYVFANTXHAIR-UHFFFAOYSA-N	PIBYVFANTXHAIR	CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21	CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21	2-chloro-11-cyclopentyl-5-methyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one	2-chloro-11-cyclopentyl-5-methyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one;1521197-46-5;SCHEMBL16065726;CS-M2380;WKC19746;AKOS037651623;CS-17143;D72336	328.109089	2.604160000000001	positive	mcescaf	pluskal_nencka_mce_5001_N17_id
VEJMFGKSORFHJL-UHFFFAOYSA-N	VEJMFGKSORFHJL	c1ccc(Oc2cccc(CN3CC(Cn4cncn4)C3)c2)nc1	c1ccc(Oc2cccc(CN3CC(Cn4cncn4)C3)c2)nc1	AKOS040696070	AKOS040696070;Row68913	321.15896	1.6178699999999997	positive	mcescaf	pluskal_nencka_mce_5001_N17_id
FVWQXYSBMYSDMU-UHFFFAOYSA-N	FVWQXYSBMYSDMU	COc1cc(OC)c(NC(=O)CN2CCN(c3c(C#N)c4c(CCC4)c(-c4ccco4)n3)CC2)cc1	COc1cc(OC)c(NC(=O)CN2CCN(c3c(C#N)c4c(CCC4)c(-c4ccco4)n3)CC2)cc1	2-{4-[4-cyano-1-(2-furyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-1-piperazinyl}-N-(2,4-dimethoxyphenyl)acetamide	2-{4-[4-cyano-1-(2-furyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-1-piperazinyl}-N-(2,4-dimethoxyphenyl)acetamide;2-[4-[4-cyano-1-(furan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]piperazin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide;2-{4-[4-cyano-1-(furan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]piperazin-1-yl}-N-(2,4-dimethoxyphenyl)acetamide;STK604734;AKOS005540808;AO-022/43453186;Row192828	487.221954	1.2496900000000015	missing	mcescaf	pluskal_nencka_mce_5001_N18_id
HHFJDQMSKKDAOF-UHFFFAOYSA-N	HHFJDQMSKKDAOF	O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1	O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1	Row201982	Row201982	397.136174	0.77616	both	mcescaf	pluskal_nencka_mce_5001_N18_id
AFYNADDZULBEJA-UHFFFAOYSA-N	AFYNADDZULBEJA	O=C(O)c1cc(-c2nc3ccccc3c(C(=O)O)c2)nc2ccccc12	O=C(O)c1cc(-c2nc3ccccc3c(C(=O)O)c2)nc2ccccc12	1245-13-2	1245-13-2;[2,2'-Biquinoline]-4,4'-dicarboxylic acid;2,2'-Bicinchoninic acid;Bicinchoninic acid;2,2'-Biquinoline-4,4'-dicarboxylic acid;2,2'-Bicinchonic acid;2,2'-Dicinchoninic acid;4,4'-Dicarboxy-2,2'-biquinoline;C20H12N2O4;2,2-Bicinchoninic acid;NSC 133815;CX56TX9Y1I;2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid;2,2'-Biquinolinyl-4,4'-dicarboxylic acid;(2,2'-Biquinoline)-4,4'-dicarboxylic acid;MFCD00068342;NSC-133815;bicinchoninic acid disodium salt;2,2-Biquinoline-4,4-dicarboxylic acid;2,2'-Biquinoline-4,4'-dicarboxylic acid dipotassium salt trihydrate;UNII-CX56TX9Y1I;4,2'-biquinoline;EINECS 214-990-9;NSC133815;[2,2'-Biquinoline]-4,4'-dicarboxylicacid;[2,4'-dicarboxylic acid;2,2'-Bi-cinchoninic acid;Cambridge id 5137140;Oprea1_680702;SCHEMBL18746;MLS001195899;CHEMBL431482;DTXSID8061638;4,4'-Dicarboxy-2,2'-biquinolyl;ALBB-021979;CCG-24580;GEO-00327;STK083338;AKOS000511723;AM84362;CS-W004599;NCGC00245877-01;NCGC00245877-02;AS-20125;SMR000558742;SY036269;B3509;EU-0016756;FT-0617033;MLS001195899-02;2,2\'-Biquinoline-4,4\'-dicarboxylic acid;N11960;A890500;Q386096;W-200095;Z56758284;2,2'-Biquinoline-4,4'-dicarboxylic acid, >=90% (TLC);2,2 inverted exclamation mark -Biquinoline-4,4 inverted exclamation mark -dicarboxylic Acid;979-88-4;BCA	344.079707	2.500120000000001	both	mcescaf	pluskal_nencka_mce_5001_N18_id
AHYPTBHDWRIMOE-UHFFFAOYSA-N	AHYPTBHDWRIMOE	COc1cc(-c2nnc3sc(-c4n[nH]c(CC(C)C)c4)nn23)cc(OC)c1OC	COc1cc(-c2nnc3sc(-c4n[nH]c(CC(C)C)c4)nn23)cc(OC)c1OC	6-(3-isobutyl-1H-pyrazol-5-yl)-3-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	6-(3-isobutyl-1H-pyrazol-5-yl)-3-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;1025687-22-2;6-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;STK629866;AKOS004939475;AKOS005562158;AO-365/43473138;3-(2-METHYLPROPYL)-5-[3-(3,4,5-TRIMETHOXYPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-6-YL]-1H-PYRAZOLE;6-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row201721	414.14741	1.05101	both	mcescaf	pluskal_nencka_mce_5001_N18_id
NXFFJDQHYLNEJK-UHFFFAOYSA-N	NXFFJDQHYLNEJK	CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1	CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1	571170-81-5	571170-81-5;2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid;DIASTEREOMER 2;4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-Cyclopent[b]indole-3-acetic acid;CHEMBL221007;2-[4-[(4-Chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;SCHEMBL1044552;DTXSID00436805;HMS3746A15;HMS3748I21;2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;CS-M1273;BDBM50205278;AKOS016006816;CS-13849;FT-0773141;2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)aceticacid;4-((4-chlorophenyl)methyl)-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)cyclopent[b]indole-3-acetic acid	435.070735	3.689540000000002	negative	mcescaf	pluskal_nencka_mce_5001_N18_id
KTRGXABEHIZYRA-UHFFFAOYSA-N	KTRGXABEHIZYRA	CC(C)OCCCNC(=O)CC1Nc2ccccc2NC1=O	CC(C)OCCCNC(=O)CC1Nc2ccccc2NC1=O	STL019825	STL019825;AKOS002311180;AKOS016319435;2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-(3-propan-2-yloxypropyl)acetamide;SR-01000294790;SR-01000294790-1;2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-[3-(propan-2-yloxy)propyl]acetamide;N-(3-isopropoxypropyl)-2-(3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetamide;Row235233	305.173942	0.9793799999999996	missing	mcescaf	pluskal_nencka_mce_5001_N18_id
LIOGJQPCGDXMFU-UHFFFAOYSA-N	LIOGJQPCGDXMFU	COc1ccc(-n2c(C)nc3c(cc(NC(=O)Nc4c(F)ccc(F)c4)cc3)c2=O)cc1	COc1ccc(-n2c(C)nc3c(cc(NC(=O)Nc4c(F)ccc(F)c4)cc3)c2=O)cc1	1172530-23-2	1172530-23-2;1-(2,5-difluorophenyl)-3-(3-(4-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)urea;1-(2,5-difluorophenyl)-3-[3-(4-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]urea;AKOS024512610;VU0646552-1;SR-01000923061;SR-01000923061-1;F5530-0516;1-(2,5-difluorophenyl)-3-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]urea;Row101769	436.134697	3.628040000000001	both	mcescaf	pluskal_nencka_mce_5001_N18_id
NXEDNQJJBDXRIX-UHFFFAOYSA-N	NXEDNQJJBDXRIX	COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1	COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1	AO-854/43466835	AO-854/43466835;2-(2,6-dichlorophenyl)-N-(4,6-dimethoxy-2-pyrimidinyl)acetamide;Row208894	341.033397	1.6216600000000003	positive	mcescaf	pluskal_nencka_mce_5001_N18_id
SXBBJBBFQDMDCF-UHFFFAOYSA-N	SXBBJBBFQDMDCF	COc1c(C(F)(F)F)cc(NC(=O)c2c(C)oc(C(C)C)n2)cc1	COc1c(C(F)(F)F)cc(NC(=O)c2c(C)oc(C(C)C)n2)cc1	AKOS024453889	"AKOS024453889;""""""2-isopropyl-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazole-4-carboxamide"""""";N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-methyl-2-(propan-2-yl)-1,3-oxazole-4-carboxamide"	342.119127	3.324260000000001	positive	mcescaf	pluskal_nencka_mce_5001_N19_id
ZHRFEFSAGNFATC-UHFFFAOYSA-N	ZHRFEFSAGNFATC	CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1	CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1	476625-62-4	476625-62-4;benzyl 4-(dimethylamino)phenyl(1-hydroxy-2-methylpropyl)phosphinate;benzyl (4-(dimethylamino)phenyl)(1-hydroxy-2-methylpropyl)phosphinate;benzyl [4-(dimethylamino)phenyl](1-hydroxy-2-methylpropyl)phosphinate;1-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-2-methylpropan-1-ol;Oprea1_763561;MLS000085162;IFLab1_003399;CHEMBL1510602;HMS1421K11;HMS2403L15;AKOS024598089;SMR000019702;AF-399/41012267;SR-01000506659;SR-01000506659-1;F0711-0103;Row112045	347.16503	3.4118800000000027	positive	mcescaf	pluskal_nencka_mce_5001_N19_id
NLPOHPJVDDEGHU-KRWDZBQOSA-N	NLPOHPJVDDEGHU	CCNC(=O)Nc1ccc(-c2nc3c(CCN(C(=O)OC(C)(C)C)C3)c(N3CCOCC3C)n2)cc1	CCNC(=O)Nc1ccc(-c2nc3c(CCN(C(=O)OC(C)(C)C)C3)c(N3CCOC[C@@H]3C)n2)cc1	1207365-47-6	1207365-47-6;Pyrido[3,4-d]pyrimidine-7(6H)-carboxylic acid, 2-[4-[[(ethylamino)carbonyl]amino]phenyl]-5,8-dihydro-4-[(3S)-3-methyl-4-morpholinyl]-, 1,1-dimethylethyl ester;(S)-tert-butyl 2-(4-(3-ethylureido)phenyl)-4-(3-methylmorpholino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;SCHEMBL413783;NLPOHPJVDDEGHU-KRWDZBQOSA-N;CS-M2095;AKOS037650291;CS-14582;tert-butyl (S)-2-(4-(3-ethylureido)phenyl)-4-(3-methylmorpholino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate;(S)-tert-butyl2-(4-(3-ethylureido)phenyl)-4-(3-methylmorpholino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate;Pyrido[3,4-d]pyriMidine-7(6H)-carboxylic acid,2-[4-[[(ethylaMino)carbonyl]aMino]phenyl]-5,8-dihydro-4-[(3S)-3-Methyl-4-Morpholinyl]-,1,1-diMethylethyl ester	496.279804	2.552640000000001	both	mcescaf	pluskal_nencka_mce_5001_N19_id
WCJFLPQXCFNBSY-UHFFFAOYSA-N	WCJFLPQXCFNBSY	O=C1c2ccccc2C(O)N1CCN1C(=O)c2ccccc2C1O	O=C1c2ccccc2C(O)N1CCN1C(=O)c2ccccc2C1O	2,2'-ethane-1,2-diylbis(3-hydroxy-2,3-dihydro-1H-isoindol-1-one)	2,2'-ethane-1,2-diylbis(3-hydroxy-2,3-dihydro-1H-isoindol-1-one);STK291877;AKOS005428147;AS-662/43412960;3-hydroxy-2-[2-(1-hydroxy-3-oxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-1-isoindolinone;3-hydroxy-2-[2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3H-isoindol-1-one;Row233581	324.111007	1.06136	both	mcescaf	pluskal_nencka_mce_5001_N19_id
IQGZOUDZZCSPEM-UHFFFAOYSA-N	IQGZOUDZZCSPEM	CC(=O)N1CC(C)(C)c2c1cc(NC(=O)c1c(Cl)nccc1)cc2	CC(=O)N1CC(C)(C)c2c1cc(NC(=O)c1c(Cl)nccc1)cc2	1420999-91-2	1420999-91-2;N-(1-acetyl-3,3-dimethylindolin-6-yl)-2-chloronicotinamide;3-Pyridinecarboxamide, N-(1-acetyl-2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-chloro-;N-(1-acetyl-3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-chloronicotinamide;N-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-2-chloropyridine-3-carboxamide;SCHEMBL16007536;IQGZOUDZZCSPEM-UHFFFAOYSA-N;CS-M3747;VGC99991;AKOS037650813;CS-15351;C13316	343.108754	2.7607600000000003	both	mcescaf	pluskal_nencka_mce_5001_N19_id
XSSBUKKXZXENOU-UHFFFAOYSA-N	XSSBUKKXZXENOU	Cc1cc2nc(C)c(C(=O)N(C)Cc3cc(C(F)(F)F)ccc3)n2cc1	Cc1cc2nc(C)c(C(=O)N(C)Cc3cc(C(F)(F)F)ccc3)n2cc1	N,2,7-trimethyl-N-[3-(trifluoromethyl)benzyl]imidazo[1,2-a]pyridine-3-carboxamide	N,2,7-trimethyl-N-[3-(trifluoromethyl)benzyl]imidazo[1,2-a]pyridine-3-carboxamide;AI-204/43372067;N,2,7-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;Row139557	361.140197	3.754380000000003	positive	mcescaf	pluskal_nencka_mce_5001_N19_id
XMTMIKDGIZFCBZ-UHFFFAOYSA-N	XMTMIKDGIZFCBZ	CC(C)(CC(O)(CO)C(F)(F)F)c1cc(F)cc2c1OCC2	CC(C)(CC(O)(CO)C(F)(F)F)c1cc(F)cc2c1OCC2	887375-37-3	887375-37-3;4-(5-Fluoro-2,3-dihydrobenzofuran-7-yl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol;1,2-Pentanediol,4-(5-fluoro-2,3-dihydro-7-benzofuranyl)-4-methyl-2-(trifluoromethyl)-;starbld0000681;SCHEMBL563723;AKOS037651159;CS-16029;CS-0084553;D71986;4-(5-fluoro-2,3-dihydrobenzo-furan-7-yl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol	322.119207	2.14217	negative	mcescaf	pluskal_nencka_mce_5001_N19_id
CLBCEBCGAWBHAK-UHFFFAOYSA-N	CLBCEBCGAWBHAK	CCCOC(=O)C12CC(C)=C(C)CC1CCCc1ccccc12	CCCOC(=O)C12CC(C)=C(C)CC1CCCc1ccccc12	propyl 9,10-dimethyl-5,6,7,7a,8,11-hexahydro-11aH-dibenzo[a,c]cycloheptene-11a-carboxylate	propyl 9,10-dimethyl-5,6,7,7a,8,11-hexahydro-11aH-dibenzo[a,c]cycloheptene-11a-carboxylate;AN-975/13809004;propyl 13,14-dimethyltricyclo[9.4.0.02,7]pentadeca-2,4,6,13-tetraene-1-carboxylate;Row190248	312.20893	4.8508800000000045	missing	mcescaf	pluskal_nencka_mce_5001_N19_id
AZQKULISZPXKFR-ILWADHIDSA-N	AZQKULISZPXKFR	COC(=O)C1CC(O)CN1C(=O)C(c1cc(C)no1)C(C)C	COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(c1cc(C)no1)C(C)C	2086298-41-9	2086298-41-9;(2S,4R)-Methyl 4-hydroxy-1-(3-methyl-2-(3-methylisoxazol-5-yl)butanoyl)pyrrolidine-2-carboxylate;Methyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate;SCHEMBL18551461;CS-0127548;E81472;Methyl (2S,4R)-4-hydroxy-1-(3-methyl-2-(3-methylisoxazol-5-yl)butanoyl)pyrrolidine-2-carboxylate	310.152872	0.748	both	mcescaf	pluskal_nencka_mce_5001_N20_id
WNANPKYNOALKIV-UNZRJDQBSA-N	WNANPKYNOALKIV	CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1	CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1	Row114174	Row114174	400.224974	4.145260000000003	both	mcescaf	pluskal_nencka_mce_5001_N20_id
ZUCUZFNFZHAFCF-UHFFFAOYSA-N	ZUCUZFNFZHAFCF	CC(=O)NC1CCNC(Cc2ccc(Cl)cc2)C1	CC(=O)NC1CCNC(Cc2ccc(Cl)cc2)C1	177707-20-9	"177707-20-9;Acetamide, N-[2-[(4-chlorophenyl)methyl]-4-piperidinyl]-, trans-;SCHEMBL7464313;183683-28-5;N-((2R,4S)-2-(4-chlorobenzyl)piperidin-4-yl)acetamide hydrochloride;Acetamide, N-[2-[(4-chlorophenyl)methyl]-4-piperidinyl]-, monohydrochloride, trans- (9CI);Acetamide, N-[2-[(4-chlorophenyl)methyl]-4-piperidinyl]-, monohydrochloride, trans-(9CI);""N-[2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide;hydrochloride"";SCHEMBL7454269;CS-M1717;AKOS037650228;CS-W000200;CS-14488;N-((2R,4S)-2-(4-CHLOROBENZYL)PIPERIDIN-4-YL)ACETAMIDE HCL"	266.118591	2.08449	positive	mcescaf	pluskal_nencka_mce_5001_N20_id
RZSKZPXXXULRDU-UHFFFAOYSA-N	RZSKZPXXXULRDU	O=C(c1ccc(OCC2CCCN(C(=O)c3cc(F)c(F)cc3)C2)cc1)N1CCOCC1	O=C(c1ccc(OCC2CCCN(C(=O)c3cc(F)c(F)cc3)C2)cc1)N1CCOCC1	4-(4-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methoxy}benzoyl)morpholine	4-(4-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methoxy}benzoyl)morpholine;AKOS021977605	444.186064	2.796570000000001	positive	mcescaf	pluskal_nencka_mce_5001_N20_id
DQLHLJOHRHEPQS-UHFFFAOYSA-N	DQLHLJOHRHEPQS	CSc1c2C(=O)CCc2c(Oc2cc(F)cc(C#N)c2)cc1	CSc1c2C(=O)CCc2c(Oc2cc(F)cc(C#N)c2)cc1	1672665-69-8	1672665-69-8;3-Fluoro-5-((7-(methylthio)-1-oxo-2,3-dihydro-1H-inden-4-yl)oxy)benzonitrile;Benzonitrile, 3-[[2,3-dihydro-7-(methylthio)-1-oxo-1H-inden-4-yl]oxy]-5-fluoro-;3-fluoro-5-[(7-methylsulfanyl-1-oxo-2,3-dihydroinden-4-yl)oxy]benzonitrile;SCHEMBL16555635;CS-M3289;XRC66569;AKOS037650553;CS-14965;C12926	313.057278	3.143520000000001	missing	mcescaf	pluskal_nencka_mce_5001_N20_id
NKUXAWHMHIKCBR-UHFFFAOYSA-N	NKUXAWHMHIKCBR	CN(C)c1nc(N(C)C)nc(OCCNC(=O)COc2ccccc2Cl)n1	CN(C)c1nc(N(C)C)nc(OCCNC(=O)COc2ccccc2Cl)n1	N-(2-{[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)-2-(2-chlorophenoxy)acetamide	N-(2-{[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)-2-(2-chlorophenoxy)acetamide;N-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-2-(2-chlorophenoxy)acetamide;BAS 04056314;SMR000119192;MLS000121788;CHEMBL1535710;HMS1683H12;HMS2383B21;STK995914;AKOS000549106;AJ-292/40919220;N-[2-(4,6-Bis-dimethylamino-[1,3,5]triazin-2-yloxy)-ethyl]-2-(2-chloro-phenoxy)-acetamide;Row140942	394.152016	-0.4550399999999965	positive	mcescaf	pluskal_nencka_mce_5001_N20_id
IGSYZPLXAFVMKY-UHFFFAOYSA-N	IGSYZPLXAFVMKY	N#Cc1c[nH]c2c1cc(-c1ccc(-c3c(O)cccc3O)cc1)cc2	N#Cc1c[nH]c2c1cc(-c1ccc(-c3c(O)cccc3O)cc1)cc2	1179347-65-9	1179347-65-9;MT 63-78;5-{2',6'-Dihydroxy-[1,1'-biphenyl]-4-yl}-1H-indole-3-carbonitrile;5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carbonitrile;5-(2',6'-Dihydroxy-[1,1'-biphenyl]-4-yl)-1H-indole-3-carbonitrile;SCHEMBL12680482;EX-A4994;MT6378;AKOS040742183;HY-W058849;AC-36970;MS-24871;CS-0050703;P17971;5-{2',6'-DIHYDROXY-[1,1'-BIPHENYL]-4-YL-1H-INDOLE-3-CARBONITRILE	326.105528	2.616790000000001	negative	mcescaf	pluskal_nencka_mce_5001_N20_id
HXJICRVNRNWWLG-MKMNVTDBSA-N	HXJICRVNRNWWLG	COc1ccccc1C=NNC(=O)c1c(Br)cn[nH]1	COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1	4-bromo-N'-(2-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide	4-bromo-N'-(2-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide;4-bromo-N'-[(E)-(2-methoxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide;STK838529;4-bromo-N-[(E)-(2-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide;AKOS001606870;AG-690/33359041;Row129784	322.006538	1.37287	both	mcescaf	pluskal_nencka_mce_5001_N20_id
LKRTVQCVFDJPAW-UHFFFAOYSA-N	LKRTVQCVFDJPAW	COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1	COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1	6-iodo-4-(3-methoxyphenylamino)-8-methylquinoline-3-carboxamide	6-iodo-4-(3-methoxyphenylamino)-8-methylquinoline-3-carboxamide;801315-47-9;6-iodo-4-((3-methoxyphenyl)amino)-8-methylquinoline-3-carboxamide;807325-83-3;SCHEMBL1311332;LKRTVQCVFDJPAW-UHFFFAOYSA-N;CS-M0303;AKOS037650085;CS-14242;6-IODO-4-((3-METHOXYPHENYL)AMINO)-8-METHYLQUINOLINE-3-CARBOXAMIDE HCL	433.028725	2.23745	both	mcescaf	pluskal_nencka_mce_5001_N21_id
VDJPWUIERGLWRZ-UHFFFAOYSA-N	VDJPWUIERGLWRZ	CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1	CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1	915019-53-3	915019-53-3;2-(4-(8-Bromo-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-(4-(8-Bromo-2-oxo-2,3-dihydro-1H-imidazo-[4,5-c]quinolin-1-yl)phenyl)-2-methylpropanenitrile;2-[4-(8-Bromo-2-oxo-2,3-dihydroimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropionitrile;Benzeneacetonitrile,4-(8-bromo-2,3-dihydro-2-oxo-1H-imidazo[4,5-c]quinolin-1-yl)-a,a-dimethyl-;2-[4-(8-Bromo-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-{4-(8-bromo-2-oxo-2,3-dihydro-1h-imidazo-[4,5-c]quinolin-1-yl)phenyl}-2-methylpropanenitrile;2-[4-(8-Bromo-2-oxo-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)-phenyl]-2-methyl-propionitrile;SCHEMBL993047;DTXSID30655022;VDJPWUIERGLWRZ-UHFFFAOYSA-N;CS-B0357;AKOS015918790;Benzeneacetonitrile, 4-(8-bromo-2,3-dihydro-2-oxo-1H-imidazo[4,5-c]quinolin-1-yl)-.alpha.,.alpha.-di;Benzeneacetonitrile, 4-(8-bromo-2,3-dihydro-2-oxo-1H-imidazo[4,5-c]quinolin-1-yl)-.alpha.,.alpha.-dimethyl-;Benzeneacetonitrile, 4-(8-bromo-2,3-dihydro-2-oxo-1H-imidazo[4,5-c]quinolin-1-yl)-a,a-dimethyl-;CS-14041;F12705;A860352;2-(4-(8-Bromo-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)-2-methyl propanenitrile	406.042923	4.229010000000003	both	mcescaf	pluskal_nencka_mce_5001_N21_id
YGMDVFGZSZSJNZ-UHFFFAOYSA-N	YGMDVFGZSZSJNZ	O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Cl)ncc2F)cc1	O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Cl)ncc2F)cc1	1158838-41-5	1158838-41-5;4-(2-chloro-5-fluoropyrimidin-4-ylamino)-N-(2-chlorophenyl)benzamide;4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2-chlorophenyl)benzamide;4-((2-chloro-5-fluoropyrimidin-4-yl)amino)-N-(2-chlorophenyl)benzamide;SCHEMBL24819451;CS-M0271;4-[(2-chloro-5-fluoro-4-pyrimidinyl)amino]-N-(2-chlorophenyl)Benzamide;AKOS030260722;CS-14234;FT-0731591	376.029395	3.721860000000001	both	mcescaf	pluskal_nencka_mce_5001_N21_id
SVCXROXAJQFHLV-UHFFFAOYSA-N	SVCXROXAJQFHLV	Nc1c(-c2cc3c(cc2)C(=O)NCC3)cc(Br)cn1	Nc1c(-c2cc3c(cc2)C(=O)NCC3)cc(Br)cn1	6-(2-amino-5-bromopyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one	6-(2-amino-5-bromopyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one;1396776-45-6;SCHEMBL12077798;SVCXROXAJQFHLV-UHFFFAOYSA-N;CS-0138167;E81728	317.016374	1.5091499999999998	positive	mcescaf	pluskal_nencka_mce_5001_N21_id
NYAOVIBBTKTYMI-UHFFFAOYSA-N	NYAOVIBBTKTYMI	O=c1[nH]c2c(cc(Br)cc2)cc1Cc1ccccc1	O=c1[nH]c2c(cc(Br)cc2)cc1Cc1ccccc1	924633-09-0	924633-09-0;6-Bromo-3-(phenylmethyl)-2(1H)-quinolinone;3-benzyl-6-bromo-1H-quinolin-2-one;SCHEMBL6521139;NYAOVIBBTKTYMI-UHFFFAOYSA-N;ZLB63309;AKOS037650742;3-Benzyl-6-bromo-1H-quinoline-2-one;CS-15246;CS-0011156;C13204	313.010226	4.243450000000003	positive	mcescaf	pluskal_nencka_mce_5001_N21_id
UKPWCHKYDXSHSZ-UHFFFAOYSA-N	UKPWCHKYDXSHSZ	CCCS(=O)(=O)NC(=O)c1c(F)cc(F)c(C2CC2)c1	CCCS(=O)(=O)NC(=O)c1c(F)cc(F)c(C2CC2)c1	5-Cyclopropyl-2,4-difluoro-N-(propylsulfonyl)benzamide	5-Cyclopropyl-2,4-difluoro-N-(propylsulfonyl)benzamide;2448152-75-6;CS-WAA0181;AKOS037651820;CS-17449;CS-0035059;E83079	303.074071	2.2023800000000007	negative	mcescaf	pluskal_nencka_mce_5001_N21_id
PUZVGQLXGKECJD-UHFFFAOYSA-N	PUZVGQLXGKECJD	CCC1(C)Cc2c(CO1)sc1c2c(=O)n(CC(=O)Nc2cc(Cl)ccc2)nn1	CCC1(C)Cc2c(CO1)sc1c2c(=O)n(CC(=O)Nc2cc(Cl)ccc2)nn1	N-(3-chlorophenyl)-2-(6-ethyl-6-methyl-4-oxo-5,8-dihydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-3(6H)-yl)acetamide	N-(3-chlorophenyl)-2-(6-ethyl-6-methyl-4-oxo-5,8-dihydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-3(6H)-yl)acetamide;STK777815;AKOS001737338;NCGC00313114-01;AB01308215-01;AL-281/42789167;N-(3-chlorophenyl)-2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide;Row163629	418.086639	3.3679400000000017	both	mcescaf	pluskal_nencka_mce_5001_N21_id
VZLATPHJUHVXCY-UHFFFAOYSA-N	VZLATPHJUHVXCY	COC(=O)C(O)c1c(-c2cc3c(cc2)OCCC3)c2ccccc2nc1C	COC(=O)C(O)c1c(-c2cc3c(cc2)OCCC3)c2ccccc2nc1C	methyl 2-(4-(chroman-6-yl)-2-methylquinolin-3-yl)-2-hydroxyacetate	methyl 2-(4-(chroman-6-yl)-2-methylquinolin-3-yl)-2-hydroxyacetate;2436761-14-5;CS-M3133;AKOS037651701;CS-17229;E82925	363.147058	2.30664	positive	mcescaf	pluskal_nencka_mce_5001_N21_id
DILXHIQZGJKWQB-PVIIJVKYSA-N	DILXHIQZGJKWQB	O=C(O)c1ccccc1C(=O)OC1CC2CC1C1CCCC21	O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21	1096688-06-0	1096688-06-0;2-((((3aS,4S,5R,7S,7aS)-octahydro-1H-4,7-methanoinden-5-yl)oxy)carbonyl)benzoic acid;2-[[(1S,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid;CS-M1551;WTB68806;AKOS037650143;CS-14350;2-((((3aS,4S,5R,7S,7aS)-octahydro-1H-4,7-methanoinden-5-yl)oxy)carbonyl)benzoicacid;2-{[(1S,2S,6S,7S,8R)-tricyclo[5.2.1.0?,?]decan-8-yloxy]carbonyl}benzoic acid;(S)-1-phenylethanaminium 2-((((3aS,4S,5R,7S,7aS)-octahydro-1H-4,7-methanoinden-5-yl)oxy)carbonyl)benzoate;AKOS037651551;CS-17066;E82818;2673270-44-3	300.136159	3.2568800000000024	both	mcescaf	pluskal_nencka_mce_5001_N22_id
GGOWKGWDVSXOHY-UHFFFAOYSA-N	GGOWKGWDVSXOHY	Cn1cc(-c2c(C(F)F)cc3c(Br)cncc3c2)cn1	Cn1cc(-c2c(C(F)F)cc3c(Br)cncc3c2)cn1	4-Bromo-6-(difluoromethyl)-7-(1-methyl-1H-pyrazol-4-yl)isoquinoline	4-Bromo-6-(difluoromethyl)-7-(1-methyl-1H-pyrazol-4-yl)isoquinoline;2158267-87-7;SCHEMBL19643965;GGOWKGWDVSXOHY-UHFFFAOYSA-N;AKOS037651384;CS-16811;CS-0104736;D76444	337.002616	3.4722500000000025	positive	mcescaf	pluskal_nencka_mce_5001_N22_id
LWISPDYGRSGXME-YDHLFZDLSA-N	LWISPDYGRSGXME	NCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21	NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	138529-46-1	138529-46-1;Biotin-PEG2-Amine;Biotin-PEG2-NH2;Biotin-DADOO;(+)-Biotin-(PEO)3-amine;BIOTIN PEG2 AMINE;N-[2-[2-(2-Aminoethoxy)ethoxy]ethyl] biotinamide;biotinyl-3,6-dioxaoctanediamine;N-Biotinyl-3,6-dioxaoctanediamine;(+)-Biotin-PEG2-CH2CH2NH2;B5M6KM3UCN;N-BIOTINYL-3,6-DIOXAOCTANE-1,8-DIAMINE;(+)-biotinyl-3,6-dioxaoctanediamine;N-(2-(2-(2-Aminoethoxy)ethoxy)ethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide;aminobiotin;(3aS,4S,6aR)-N-(2-(2-(2-Aminoethoxy)ethoxy)ethyl)hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanamide;5-((3aS,4S,6aR)-2-Oxo-hexahydro-1H-thieno(3,4-d)imidazol-4-yl)-N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)pentanamide;MFCD09264745;5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}pentanamide;UNII-B5M6KM3UCN;EZ-Link Amine-PEO2-Biotin;(+)-Biotin-PEG2-ethylamine;SCHEMBL3179829;CHEMBL4216868;DTXSID301030316;BCP24879;HY-D0980;AS-74919;BP-20671;n-(8-amino-3,6-dioxaoctanyl)biotinamide;n-(8-amino-3,6-dioxaoctanyl) biotinamide;N-biotinoyl-1,8-diamino-3,6-dioxaoctane;CS-0028293;H11488;A926629;A1-06587;J-007153;Q4915359;EZ-Link Amine-PEO2-BiotinBiotinyl-3,6-dioxaoctanediamine;1H-THIENO(3,4-D)IMIDAZOLE-4-PENTANAMIDE, N-(2-(2-(2-AMINOETHOXY)ETHOXY)ETHYL)HEXAHYDRO-2-OXO-, (3AS-(3A.ALPHA.,4.BETA.,6A.ALPHA.))-;1H-Thieno(3,4-d)imidazole-4-pentanamide, N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)hexahydro-2-oxo-, (3as-(3aalpha,4beta,6aalpha))-;1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexahydro-2-oxo-, (3aS,4S,6aR)-;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pentanamide	374.198776	-0.1796999999999977	positive	mcescaf	pluskal_nencka_mce_5001_N22_id
TXVKGHXLXODMEL-UHFFFAOYSA-N	TXVKGHXLXODMEL	Cc1c(CNC(=O)OC(C)(C)C)ccc(-c2nc(Cl)ncc2)c1	Cc1c(CNC(=O)OC(C)(C)C)ccc(-c2nc(Cl)ncc2)c1	1798791-44-2	1798791-44-2;tert-Butyl 4-(2-chloropyrimidin-4-yl)-2-methylbenzylcarbamate;Carbamic acid, N-[[4-(2-chloro-4-pyrimidinyl)-2-methylphenyl]methyl]-, 1,1-dimethylethyl ester;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-Butyl (4-(2-chloropyrimidin-4-yl)-2-methylbenzyl)carbamate;tert-Butyl [4-(2-chloropyrimidin-4-yl)-2-methylbenzyl]carbamate;SCHEMBL16794118;DTXSID601118080;SB57871;CS-0140833;E81748;tert-Butyl4-(2-chloropyrimidin-4-yl)-2-methylbenzylcarbamate	333.124405	3.6406800000000015	positive	mcescaf	pluskal_nencka_mce_5001_N22_id
ACWBQPMHZXGDFX-QFIPXVFZSA-N	ACWBQPMHZXGDFX	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C	valsartan	"valsartan;137862-53-4;Diovan;Tareg;CGP 48933;Provas;Exforge;CGP-48933;(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid;Prexxartan;137863-60-6;C24H29N5O3;MFCD00865840;N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;L-Valsartan;NSC-758927;CHEMBL1069;L-Valine, N-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-;80M03YXJ7I;CHEBI:9927;L-Valine, N-(1-oxopentyl)-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-;Kalpress;Miten;Nisis;Vals;(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine;(s)-2-(n-((2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)-3-methylbutanoic acid;N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine;Valzaar;Valtan;[3H]valsartan;(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;SMR000466318;Diovan (TN);DTXSID6023735;UNII-80M03YXJ7I;Valpression;Valsartana;Varexan;HSDB 7519;Valsartan [USAN:USP:INN:BAN];Valsartan,(S);Valsartan- Bio-X;(2S)-3-Methyl-2-(pentanoyl-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)amino)butanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;U35;valsartan (Diovan);Spectrum_001796;VALSARTAN [INN];VALSARTAN [JAN];VALSARTAN [MI];VALSARTAN [HSDB];VALSARTAN [USAN];Spectrum2_001120;Spectrum3_001831;Spectrum4_000749;Spectrum5_001582;VALSARTAN [VANDF];VALSARTAN [MART.];EC 604-045-2;SCHEMBL2542;VALSARTAN [USP-RS];VALSARTAN [WHO-DD];BSPBio_003501;GTPL593;KBioGR_001078;KBioSS_002289;VALSARTAN [EMA EPAR];MLS000759423;MLS001424088;BIDD:GT0345;SPECTRUM1505209;SPBio_001260;Valsartan (JP17/USP/INN);GTPL3937;VALSARTAN [EP IMPURITY];VALSARTAN [ORANGE BOOK];VALSARTAN [EP MONOGRAPH];Valsartan, >=98% (HPLC);DAFIRO COMPONENT VALSARTAN;KBio2_002287;KBio2_004855;KBio2_007423;KBio3_003006;EZR-104;VAL-489;VALSARTAN [USP MONOGRAPH];COPALIA COMPONENT VALSARTAN;EXFORGE COMPONENT VALSARTAN;IMPRIDA COMPONENT VALSARTAN;HMS1922L21;HMS2051L12;HMS2093K22;HMS2232F05;HMS3651E04;HMS3715P12;Pharmakon1600-01505209;ENTRESTO COMPONENT VALSARTAN;VALTURNA COMPONENT VALSARTAN;(2R)-3-Methyl-2-[pentanoyl[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]amino]butanoic Acid (Valsartan (R)-Enantiomer);ACT02671;BCP05184;AGSAV301 COMPONENT VALSARTAN;BDBM50049186;HB3381;NSC758927;s1894;DAFIRO-HCT COMPONENT VALSARTAN;DIOVAN HCT COMPONENT VALSARTAN;VALSARTAN COMPONENT OF COPALIA;VALSARTAN COMPONENT OF EXFORGE;AKOS015914315;AKOS015994698;BYVALSON COMPONENT OF VALSARTAN;COPALIA-HCT COMPONENT VALSARTAN;EXFORGE HCT COMPONENT VALSARTAN;IMPRIDA-HCT COMPONENT VALSARTAN;VALSARTAN COMPONENT OF BYVALSON;VALSARTAN COMPONENT OF ENTRESTO;VALSARTAN COMPONENT OF IMMPRIDA;VALSARTAN COMPONENT OF VALTURNA;AC-4543;AM90287;CCG-101028;CCG-221275;CS-1967;DB00177;DS-1248;KS-1194;NC00278;NSC 758927;N-(1-OXOPENTYL)-N-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-L-VALINE;N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine;NCGC00178027-08;NCGC00178027-11;VALSARTAN COMPONENT OF DAFIRO-HCT;VALSARTAN COMPONENT OF DIOVAN HCT;BV164506;HY-18204;VALSARTAN COMPONENT OF COPALIA-HCT;VALSARTAN COMPONENT OF EXFORGE HCT;VALSARTAN COMPONENT OF IMPRIDA-HCT;SBI-0206738.P001;SW197658-2;V-120;V0112;D00400;AB00639940-06;AB00639940-08;AB00639940_09;AB00639940_11;EN300-6482022;Q155472;SR-05000001928;J-007068;SR-05000001928-1;BRD-K45158365-001-02-3;BRD-K45158365-001-05-6;Z1379303659;Valsartan, European Pharmacopoeia (EP) Reference Standard;N-Valeryl-N-[2'-(5-tetrazolyl)biphenyl-4-ylmethyl]-L-valine;Valsartan, United States Pharmacopeia (USP) Reference Standard;N-Valeryl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-L-valine;""Valsartan, Pharmaceutical Secondary Standard; Certified Reference Material"";(5)-2-{N-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]pentanamido}-3-methylbutanoic acid;(S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid;3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-yl]-amino}-butyric acid;L-Valine,N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]methyl]- (9CI);L-Valine,N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]methyl]-(9ci);N-(1-oxopentyl)-N-[[2'-(1h-tetrazol-5-yl) [1,1'-bi-phenyl]-4-yl]methyl]-l-valine;N-(1-Oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-(L)-valine;N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-L-valine;Valsartan for peak identification, European Pharmacopoeia (EP) Reference Standard;Valsartan for system suitability, European Pharmacopoeia (EP) Reference Standard;(2S)-3-methyl-2-(N-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoic acid;(2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid.;(2S)-3-Methyl-2-{N-pentanoyl-N'-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butanoic acid;(2S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid;(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoicacid;(S)-2-(N-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid;(S)-3-methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)biphenyl-4-yl]methyl}pentanamido)butanoic acid;(s)-3-methyl-2-[N-({4-[2-(2h-1,2,3,4-tetrazol-5-yl) phenyl]phenyl}methyl)pentanamido]butanoic acid;(S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid;(s)-3-methyl-2-{pentanoyl-[-2'-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid;(S)-3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid;(S)-3-Methyl-2-{pentanoyl-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid;(S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'(1H-tetrazol-5-yl)biphenyl-4-yl-methyl]amine;(S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amine;(S)-N-(1-Carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-amine;2-{[2''-(2,3-Dihydro-1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-pentanoyl-amino}-3-methyl-butyric acid;3-Methyl-2-{((S)-pentanoyl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"	435.22704	3.346950000000001	both	mcescaf	pluskal_nencka_mce_5001_N22_id
OWTFTVFLJFNVBS-UHFFFAOYSA-N	OWTFTVFLJFNVBS	CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC3CCCO3)CC2)c1C	CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC3CCCO3)CC2)c1C	ETHYL 2,4-DIMETHYL-5-[4-({[(OXOLAN-2-YL)METHYL]CARBAMOYL}METHYL)PIPERIDINE-1-CARBONYL]-1H-PYRROLE-3-CARBOXYLATE	ETHYL 2,4-DIMETHYL-5-[4-({[(OXOLAN-2-YL)METHYL]CARBAMOYL}METHYL)PIPERIDINE-1-CARBONYL]-1H-PYRROLE-3-CARBOXYLATE;AKOS004980491	419.242021	2.1269	both	mcescaf	pluskal_nencka_mce_5001_N22_id
ZDNURMVOKAERHZ-UHFFFAOYSA-N	ZDNURMVOKAERHZ	COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1	COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1	JNJ-10198409	"JNJ-10198409;627518-40-5;PDGFR Tyrosine Kinase Inhibitor IV;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-3-amine;PDGF Receptor Tyrosine Kinase Inhibitor IV;627512-69-0;JNJ 10198409;3-Fluoro-N-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenylamine;CHEMBL120077;N-(3-fluorophenyl)-1,4-dihydro-6,7-dimethoxy-indeno[1,2-c]pyrazol-3-amine;jnj10198409;GTPL6020;SCHEMBL3088170;DTXSID70430890;HMS3229I11;HMS3650O03;HMS3674K21;BCP08276;CAB51840;EX-A3478;BDBM50179207;CCG-206773;CS-W011982;HY-W011266;RWJ-540973;NCGC00343986-02;AC-36406;BJ163192;MS-24852;JNJ-?10198409;F85614;JNJ-10198409, >=98% (HPLC), solid;SR-01000946814;SR-01000946814-1;Q27088285;N-(3-Fluorophenyl)-1,4-dihydro-6,7-dimethoxyindeno[1,2-c]pyrazol-3-amine;N-(3-fluorophenyl)-2,4-dihydro-6,7-dimethoxyindeno[1,2-c]pyrazol-3-amine;N-(3-fluorophenyl)-6,7-dimethoxy-1H,4H-indeno[1,2-c]pyrazol-3-amine;(3-Fluoro-phenyl)-(6,7-dimethoxy-2,4-dihydro-indeno[1,2-c]pyrazol-3-yl)-amine;(6,7-Dimethoxy-1,4-dihydro-indeno[1,2-c]pyrazol-3-yl)-(3-fluoro-phenyl)-amine;""JNJ 10198409;JNJ10198409; RWJ-540973; RWJ 540973; RWJ540973"""	325.122655	1.70532	both	mcescaf	pluskal_nencka_mce_5001_N22_id
KJCMHWUVQPPPCG-BDAKNGLRSA-N	KJCMHWUVQPPPCG	CC1COCCN1C1=CC(=O)N2CCC(C(F)(F)F)N=C2N1	C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1	1523412-59-0	1523412-59-0;(8S)-1,6,7,8-Tetrahydro-2-[(3R)-3-methyl-4-morpholinyl]-8-(trifluoromethyl)-4H-pyrimido[1,2-a]pyrimidin-4-one;(S)-8-((R)-3-methylmorpholino)-2-(trifluoromethyl)-3,4-dihydro-1H-pyrimido[1,2-a]pyrimidin-6(2H)-one;(8S)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one;(S)-8-[(3R)-3-Methylmorpholin-4-yl]-2-(trifluoromethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]pyrimidin-6-one;AKOS037650901;CS-15467;CS-0033491	318.13036	0.6708999999999996	positive	mcescaf	pluskal_nencka_mce_5001_N22_id
ZSDGZYGEBQECGY-UHFFFAOYSA-N	ZSDGZYGEBQECGY	O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21	O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21	3-(2,5-Dichloropyrimidin-4-yl)-1-(phenylsulfonyl)-1H-indole	3-(2,5-Dichloropyrimidin-4-yl)-1-(phenylsulfonyl)-1H-indole;882562-40-5;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;MFCD17392847;1-(Benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)-1H-indole;3-(2,5-Dichloro-4-pyrimidinyl)-1-(phenylsulfonyl)-1H-indole;C18H11Cl2N3O2S;SCHEMBL6039811;DTXSID20743588;ZSDGZYGEBQECGY-UHFFFAOYSA-N;CS-D1256;AKOS016007206;DS-16079;SY113049;FT-0699141;A862266;3-(2, 5-dichloropyrimidin-4-yl)-1-(phenylsulfonyl)-1H-indole	402.994903	3.7256500000000026	missing	mcescaf	pluskal_nencka_mce_5001_O3_id
NPBOEBYKTZRFHL-PSTGCABASA-N	NPBOEBYKTZRFHL	COC(=O)C1CCSC2CC3(CCCN3C(=O)OC(C)(C)C)C(=O)N21	COC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12	221040-37-5	221040-37-5;Spiro[pyrrolidine-2,7'(6'H)-[2H]pyrrolo[2,1-b][1,3]thiazine]-1,4'-dicarboxylic acid, tetrahydro-6'-oxo-, 1-(1,1-dimethylethyl) 4'-methyl ester, (2R,4'R,8'aR)-;(2R,4'R,8a'R)-1-tert-butyl 4'-methyl 6'-oxohexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-1,4'-dicarboxylate;1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate;CS-M1777;WIA04037;AKOS037650249;CS-14517;C12484;(2R,4R,8aR)-1-tert-butyl 4-methyl 6-oxohexahydrospiro[pyrrolidine-2,7-pyrrolo[2,1-b][1,3]thiazine]-1,4-dicarboxylate;(2R,4R,8aR)-1-tert-butyl4-methyl6-oxohexahydrospiro[pyrrolidine-2,7-pyrrolo[2,1-b][1,3]thiazine]-1,4-dicarboxylate	370.156243	1.993	positive	mcescaf	pluskal_nencka_mce_5001_O3_id
FTAXAWKWMGGMKS-HIFRSBDPSA-N	FTAXAWKWMGGMKS	COC(=O)NCCOC(c1cc(Cl)ccc1)C1CCCNC1	COC(=O)NCCO[C@@H](c1cc(Cl)ccc1)[C@@H]1CCCNC1	942142-80-5	"942142-80-5;Carbamic acid,N-[2-[(R)-(3-chlorophenyl)(3R)-3-piperidinylmethoxy]ethyl]-,methyl ester;Carbamic acid, N-[2-[(R)-(3-chlorophenyl)(3R)-3-piperidinylmethoxy]ethyl]-, methyl ester;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;SCHEMBL969127;FTAXAWKWMGGMKS-HIFRSBDPSA-N;DTXSID401145152;methyl 2-((R)-(3-chlorophenyl)((R)-piperidin-3-yl)methoxy)ethylcarbamate;Methyl N-[2-[(R)-(3-chlorophenyl)(3R)-3-piperidinylmethoxy]ethyl]carbamate;942142-81-6;Methyl 2-((R)-(3-chlorophenyl)((R)-piperidin-3-yl)methoxy)ethylcarbamate (2,2,2-trifluoroacetate);Methyl (2-((R)-(3-chlorophenyl)((R)-piperidin-3-yl)methoxy)ethyl)carbamate 2,2,2-trifluoroacetate;""methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid"";QVECGAGRNXWTGM-PBCQUBLHSA-N;CS-M0510;AKOS037650113;CS-14296;methyl 2-((R)-(3-chlorophenyl)((R)-piperidin-3-yl)methoxy)ethylcarbamate TFA salt;methyl 2-((R)-(3-chlorophenyl)((R)-piperidin-3-yl)methoxy)ethylcarbamate(2,2,2-trifluoroacetate);Methyl2-((R)-(3-chlorophenyl)((R)-piperidin-3-yl)Methoxy)ethylcarbaMate(2,2,2-trifluoroacetate)"	326.13972	2.6985900000000003	positive	mcescaf	pluskal_nencka_mce_5001_O3_id
BJGNCJDXODQBOB-SSDOTTSWSA-N	BJGNCJDXODQBOB	O=C(O)C1CSC(c2nc3c(cc(O)cc3)s2)=N1	O=C(O)[C@H]1CSC(c2nc3c(cc(O)cc3)s2)=N1	D-Luciferin	"D-Luciferin;2591-17-5;Firefly luciferin;Luciferin;(S)-2-(6-Hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid;D-(-)-Luciferin;Photinus luciferin;D-Luciferin Free Acid;(S)-4,5-Dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid;(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;MFCD00042929;5TBB02N29K;CHEMBL443738;CHEBI:17165;(4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid;C11H8N2O3S2;D-firefly luciferin;D(-)-LUCIFERIN;(S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;(S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid;D-Luciferin, Potassium Salt;UNII-5TBB02N29K;(S)-2-(6-Hydroxy-2-benzothiazolyl)-2-thiazoline-4-carboxylic acid;D-Luciferin Firefly;EINECS 219-981-3;Luciferin (firefly);D-Luciferin,freeacid;D-Luciferin, synthetic;D-Luciferin, free acid;SCHEMBL49401;SCHEMBL565455;FIREFLY LUCIFERIN [MI];AMY5413;DTXSID00894865;EX-A617;firefly luciferin (ketone tautomer);BDBM50440036;HY-12591A;s7763;TD8085;(4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;AKOS015916008;AKOS037644789;AC-8545;CCG-267246;CS-4970;4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (S)-;AS-54711;EN300-99574;C02740;L-8200;A818071;D-Luciferin, synthetic, BioXtra, >=99% (HPLC);Q3265801;Q63390514;4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (4S)-;D(-)-Luciferin, D(-)-2-(6'-Hydroxy-benzothiazolyl)D2-thiazoline-4-carboxylic acid from Photinus pyralis, synthetic;103404-75-7;D-Luciferin (sodium);D-Luciferin sodium salt;Sodium (S)-2-(6-hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylate;D-Luciferin Sodium;D-Luciferin sodium salt monohydrate;C11H7N2NaO3S2;(4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid sodium salt;MFCD00044938;sodium (S,E)-2-(6-oxobenzo[d]thiazol-2(6H)-ylidene)thiazolidine-4-carboxylate;D-Luciferin, Sodium Salt;D-Luciferin,sodium salt;D-luciferin sodium hydrate;D-Luciferin (sodium salt);4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid sodium salt;BCP08294;D-Luciferin, sodium salt monohydrate;HB5119;TD8083;AKOS016007497;AKOS024318867;AC-8543;CS-4986;(S)-2-(6-Hydroxy-2-benzothiazolyl)-2-thiazoline-4-carboxylic acid sodium salt;AS-73543;HY-12591;S6924;A853800;D-Luciferin sodium salt, lyophilized powder, synthetic;""D-(-)-Luciferin sodium salt;Firefly luciferin sodium salt"";sodium (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate;""sodium;(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate"""	279.997634	1.00296	missing	mcescaf	pluskal_nencka_mce_5001_O3_id
HTOSGRDNJROXTF-KGLIPLIRSA-N	HTOSGRDNJROXTF	CN1CCCC1C(O)c1c[nH]c2c1cc(Br)cc2	CN1CCC[C@@H]1[C@@H](O)c1c[nH]c2c1cc(Br)cc2	(S)-(5-bromo-1H-indol-3-yl)((R)-1-methylpyrrolidin-2-yl)methanol	(S)-(5-bromo-1H-indol-3-yl)((R)-1-methylpyrrolidin-2-yl)methanol;2070009-47-9;DTXSID701155514;E82808;1H-Indole-3-methanol, 5-bromo-alpha-[(2R)-1-methyl-2-pyrrolidinyl]-, (alphaS)-	308.052425	2.5748700000000007	both	mcescaf	pluskal_nencka_mce_5001_O3_id
IOXXFLYKESGCME-UHFFFAOYSA-N	IOXXFLYKESGCME	CC(C)n1c(=O)[nH]c2c1ccc(-c1noc(CN3C(=O)COc4c3cc(Cl)cc4)n1)c2	CC(C)n1c(=O)[nH]c2c1ccc(-c1noc(CN3C(=O)COc4c3cc(Cl)cc4)n1)c2	6-CHLORO-4-({3-[2-OXO-1-(PROPAN-2-YL)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-5-YL]-1,2,4-OXADIAZOL-5-YL}METHYL)-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE	6-CHLORO-4-({3-[2-OXO-1-(PROPAN-2-YL)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-5-YL]-1,2,4-OXADIAZOL-5-YL}METHYL)-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE;HMS3493H13;AKOS021747474	439.104732	2.733220000000001	both	mcescaf	pluskal_nencka_mce_5001_O3_id
FZBKISCVWOMXEF-UHFFFAOYSA-N	FZBKISCVWOMXEF	CC(=O)c1cc2c(cc1)-c1c(cc(Br)cc1)C2(F)F	CC(=O)c1cc2c(cc1)-c1c(cc(Br)cc1)C2(F)F	1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)ethanone	1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)ethanone;1698910-38-1;FZBKISCVWOMXEF-UHFFFAOYSA-N;CS-M2573;YSC91038;AKOS037651644;CS-17166;D72365	321.980483	4.228050000000002	missing	mcescaf	pluskal_nencka_mce_5001_O3_id
KHLXUKMFHVLTKT-UHFFFAOYSA-N	KHLXUKMFHVLTKT	O=C(CSc1nc2ccccc2o1)OCC(=O)c1ccc(Cl)cc1	O=C(CSc1nc2ccccc2o1)OCC(=O)c1ccc(Cl)cc1	324774-80-3	324774-80-3;2-(4-chlorophenyl)-2-oxoethyl (1,3-benzoxazol-2-ylsulfanyl)acetate;[2-(4-chlorophenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate;2-(4-CHLOROPHENYL)-2-OXOETHYL 2-(1,3-BENZOXAZOL-2-YLSULFANYL)ACETATE;CBMicro_035549;Oprea1_393065;2-(4-chlorophenyl)-2-oxoethyl 2-(benzo[d]oxazol-2-ylthio)acetate;STK806703;AKOS000807013;NCGC00275711-01;BIM-0035683.P001;AB00099357-01;AB00099357-02;AB00099357-03;SR-01000906598;SR-01000906598-1;F0365-0009;Row110070	361.017557	3.408260000000002	positive	mcescaf	pluskal_nencka_mce_5001_O3_id
CBVLAZRZVZETGE-UHFFFAOYSA-N	CBVLAZRZVZETGE	O=c1nc[nH]c2c1sc(Nc1ccccc1)c2-c1nc2ccccc2[nH]1	O=c1nc[nH]c2c1sc(Nc1ccccc1)c2-c1nc2ccccc2[nH]1	Row203657	Row203657	359.084081	3.1733100000000007	both	mcescaf	pluskal_nencka_mce_5001_O4_id
PYXRQSYDODFUOC-MWLCHTKSSA-N	PYXRQSYDODFUOC	CC1CNCC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1	C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1	CHEMBL2179097	CHEMBL2179097;SCHEMBL1716445;PYXRQSYDODFUOC-MWLCHTKSSA-N;BDBM50397847;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one;rel-6-((3S,4S)-4-methylpyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one hydrochloride (1:x)	303.169525	1.2107599999999996	both	mcescaf	pluskal_nencka_mce_5001_O4_id
QAJLWFSTRCARER-UHFFFAOYSA-N	QAJLWFSTRCARER	CCCSc1nc(NCCOCCO)c2sc3c(COC(C)(C)C3)c2n1	CCCSc1nc(NCCOCCO)c2sc3c(COC(C)(C)C3)c2n1	2-(2-{[7,7-dimethyl-2-(propylsulfanyl)-6,9-dihydro-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4-yl]amino}ethoxy)ethanol	2-(2-{[7,7-dimethyl-2-(propylsulfanyl)-6,9-dihydro-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4-yl]amino}ethoxy)ethanol;903859-36-9;2-[2-[(11,11-Dimethyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-yl)amino]ethoxy]ethanol;STK610949;AKOS005545959;AO-022/43452980;Row192729	397.149384	2.4390400000000008	both	mcescaf	pluskal_nencka_mce_5001_O4_id
PGKCAGDETWDKBO-UHFFFAOYSA-N	PGKCAGDETWDKBO	CCOc1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1	CCOc1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1	1396710-53-4	1396710-53-4;2-(4-ethoxyphenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;2-(4-ethoxyphenyl)-N-(tetrahydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;AKOS024546939;VU0542780-1;F6275-0160;Row66865	345.155178	2.680580000000001	positive	mcescaf	pluskal_nencka_mce_5001_O4_id
XBLGXGXDPSIBFB-UHFFFAOYSA-N	XBLGXGXDPSIBFB	CCSc1ncc(Cl)c(C(=O)NCCC(=O)OC)n1	CCSc1ncc(Cl)c(C(=O)NCCC(=O)OC)n1	STL217450	STL217450;AKOS005136656;methyl N-{[5-chloro-2-(ethylsulfanyl)pyrimidin-4-yl]carbonyl}-beta-alaninate;Row234639	303.04444	1.37218	missing	mcescaf	pluskal_nencka_mce_5001_O4_id
SQATUCPWXYLSPD-UHFFFAOYSA-N	SQATUCPWXYLSPD	CCOC(=O)c1c(NC(=O)CNCC(C)C)c2c(nc3CC(C)(C)OCc3c2)s1	CCOC(=O)c1c(NC(=O)CNCC(C)C)c2c(nc3CC(C)(C)OCc3c2)s1	921158-45-4	921158-45-4;Ethyl 12,12-dimethyl-6-[[2-(2-methylpropylamino)acetyl]amino]-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate;STK935839;AKOS005665162;ethyl 7,7-dimethyl-3-{[N-(2-methylpropyl)glycyl]amino}-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate;Row192483	419.187877	2.535240000000001	positive	mcescaf	pluskal_nencka_mce_5001_O4_id
ZZXYJYCEOKXSBN-UHFFFAOYSA-N	ZZXYJYCEOKXSBN	CC1(C)CC2CC(C)(CN2CN2CC3(C)CC2CC(C)(C)C3)C1	CC1(C)CC2CC(C)(CN2CN2CC3(C)CC2CC(C)(C)C3)C1	Oprea1_720088	Oprea1_720088;STK887887;AKOS002162332;AKOS016290793;1,3,3-trimethyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-6-azabicyclo[3.2.1]octane;F0821-0146;bis(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methane;6,6'-methanediylbis(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane);1,3,3-trimethyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-6-azabicyclo[3.2.1]octane;Row106911	318.303499	4.745100000000004	missing	mcescaf	pluskal_nencka_mce_5001_O4_id
SUCGWBJSOQUFIC-UHFFFAOYSA-N	SUCGWBJSOQUFIC	CCCN1C(=O)c2c(ccc(S(=O)(=O)NCCc3cccs3)c2)Oc2c1nccc2	CCCN1C(=O)c2c(ccc(S(=O)(=O)NCCc3cccs3)c2)Oc2c1nccc2	10-oxo-11-propyl-N-[2-(2-thienyl)ethyl]-10,11-dihydropyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide	10-oxo-11-propyl-N-[2-(2-thienyl)ethyl]-10,11-dihydropyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide;AKOS021780847;10-oxo-11-propyl-N~8~-[2-(2-thienyl)ethyl]-10,11-dihydropyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide	443.097348	2.3037400000000003	both	mcescaf	pluskal_nencka_mce_5001_O4_id
IGHNZEMDJFNRHM-UHFFFAOYSA-N	IGHNZEMDJFNRHM	O=c1cc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)nc2ccccn12	O=c1cc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)nc2ccccn12	2-({4-OXO-4H-PYRIDO[1,2-A]PYRIMIDIN-2-YL}METHYL)-8-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-ONE	2-({4-OXO-4H-PYRIDO[1,2-A]PYRIMIDIN-2-YL}METHYL)-8-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-ONE;HMS3558M06;AKOS021975462	437.123637	2.8258100000000006	positive	mcescaf	pluskal_nencka_mce_5001_O5_id
YYAKFQXEFXOIBJ-UHFFFAOYSA-N	YYAKFQXEFXOIBJ	Cc1nc(Sc2ncnc3c2sc2c3c(C)cc(C)n2)c(C#N)c(C)c1	Cc1nc(Sc2ncnc3c2sc2c3c(C)cc(C)n2)c(C#N)c(C)c1	2-[(7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)sulfanyl]-4,6-dimethylnicotinonitrile	2-[(7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)sulfanyl]-4,6-dimethylnicotinonitrile;Maybridge4_001949;HMS1526I13;CCG-252795;NCGC00177084-01;AO-476/43380460;BRD-K75251950-001-01-2;2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile;Row204518	377.076887	3.5446500000000025	missing	mcescaf	pluskal_nencka_mce_5001_O5_id
WJHSZMXTCUUQMZ-UHFFFAOYSA-N	WJHSZMXTCUUQMZ	COCCNC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12	COCCNC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12	921126-82-1	921126-82-1;methyl 5-{[(2-methoxyethyl)carbamoyl]amino}-4-methyl-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate;methyl 5-(2-methoxyethylcarbamoylamino)-4-methyl-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate;STL238710;AKOS025277663;AO-022/43452522;methyl 5-({[(2-methoxyethyl)amino]carbonyl}amino)-4-methyl-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate;Row192494	400.120526	1.92275	both	mcescaf	pluskal_nencka_mce_5001_O5_id
RSRBVFMXKKCLSN-UHFFFAOYSA-N	RSRBVFMXKKCLSN	CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12	CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12	2-{[4-(methylamino)-5-(2-thienyl)-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl}acetamide	2-{[4-(methylamino)-5-(2-thienyl)-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl}acetamide;AO-476/43407121;2-[[4-(methylamino)-5-thiophen-2-yl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide;Row204634	385.103102	1.84472	positive	mcescaf	pluskal_nencka_mce_5001_O5_id
PLISOUAGIKEZAK-UHFFFAOYSA-N	PLISOUAGIKEZAK	O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1	O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1	954661-76-8	954661-76-8;1-((1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl)methyl)-3-(4-(trifluoromethyl)phenyl)urea;3-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}methyl)-1-[4-(trifluoromethyl)phenyl]urea;AKOS024644178;F2372-0471;1-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea;Row86418	409.14134	3.524670000000002	both	mcescaf	pluskal_nencka_mce_5001_O5_id
TWHHXTLPMUQCET-UHFFFAOYSA-N	TWHHXTLPMUQCET	O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1	O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1	1795471-40-7	1795471-40-7;3-chloro-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]benzene-1-sulfonamide;3-chloro-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzenesulfonamide;AKOS024566959;F6446-0425;Z1508245739;3-chloro-N-(1-(pyridin-2-yl)pyrrolidin-3-yl)benzenesulfonamide;Row70847	337.065175	1.80358	both	mcescaf	pluskal_nencka_mce_5001_O5_id
VBVLSXPOMAONNK-UHFFFAOYSA-N	VBVLSXPOMAONNK	CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1	CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1	1010096-65-7	1010096-65-7;5-([1,1'-Biphenyl]-4-ylmethyl)-N,N-dimethyl-2H-tetrazole-2-carboxamide;2H-Tetrazole-2-carboxamide, 5-([1,1'-biphenyl]-4-ylmethyl)-N,N-dimethyl-;LY2183240 2'-isomer;AM6701;5TVW7VFN92;CHEMBL485841;LY-2183240 2'-isomer;AM-6701;N,N-Dimethyl-5-((4-biphenyl)methyl)tetrazole-2-carboxamide;5-(4-Biphenylylmethyl)-N,N-dimethyl-2H-tetrazole-2-carboxamide;2H-Tetrazole-2-carboxamide, 5-((1,1'-biphenyl)-4-ylmethyl)-N,N-dimethyl-;5-((1,1'-Biphenyl)-4-ylmethyl)-N,N-dimethyl-2H-tetrazole-2-carboxamide;5-((biphenyl-4-yl)methyl)-N,N-dimethyl-2H-tetrazole-2-carboxamide;5-[(biphenyl-4-yl)methyl]-N,N-dimethyl-2h-tetrazole-2-carboxamide;UNII-5TVW7VFN92;SCHEMBL2181187;DTXSID801043023;CS-M1982;BDBM50242634;AKOS037650187;CS-14423;N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-2-carboxamide;2H-Tetrazole-2-carboxaMide,5-([1,1'-biphenyl]-4-ylMethyl)-N,N-diMethyl-;FAAH/MAGL-IN-5	307.14331	1.97116	missing	mcescaf	pluskal_nencka_mce_5001_O5_id
KZFUMWVJJNDGAU-UHFFFAOYSA-N	KZFUMWVJJNDGAU	CCN(CC)c1cc2c(cc1)cc(-c1nc3ccccc3n1C)c(=O)o2	CCN(CC)c1cc2c(cc1)cc(-c1nc3ccccc3n1C)c(=O)o2	Coumarin 30	Coumarin 30;41044-12-6;7-(diethylamino)-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-2H-chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;7-(Diethylamino)-3-(1-methyl-2-benzimidazolyl)coumarin;2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-;3-(2-N-Methylbenzimidazolyl)-7-N,N-diethylaminocoumarin;NSC290433;CT7C6AR5DD;7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2-benzopyrone;MLS000106045;MLS002702129;7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one;NSC-290433;SMR000103016;7-(DIETHYLAMINO)-3-(1-METHYL-1,3-BENZODIAZOL-2-YL)CHROMEN-2-ONE;7-(diethylamino)-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-2H-chromen-2-one;CCRIS 4959;EINECS 255-186-8;NSC 290433;COUMARIN30;UNII-CT7C6AR5DD;ChemDiv2_003295;Oprea1_444456;Oprea1_613472;CBDivE_006016;SCHEMBL457303;cid_100335;CHEMBL1520346;DTXSID6068272;BDBM79817;HMS1378F17;HMS2466I04;REGID_FOR_CID_100335;Coumarin 30, Dye content 99 %;MFCD00051349;STK996890;2H-1-Benzopyran-2-one,7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-;AKOS000505564;CID 100335;AS-73053;NCI60_002384;PD118778;C2837;CS-0094875;FT-0698396;A914213;SR-01000389309;SR-01000389309-1;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)coumarin;3-(N-methyl-benzoimidazol-2-yl)-7-(diethylamino)-coumarin;Coumarin, 7-(diethylamino)-3-(1-methyl-2-benzimidazolyl)-;7-(diethylamino)-3-(1-methyl-2-benzimidazolyl)-1-benzopyran-2-one;7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-1-benzopyran-2-one	347.163377	3.475320000000002	positive	mcescaf	pluskal_nencka_mce_5001_O5_id
CSNJUXBSCBRAOR-UHFFFAOYSA-N	CSNJUXBSCBRAOR	CCOc1c(OCC)cc2c(NCc3c(F)cccc3Cl)ncnc2c1	CCOc1c(OCC)cc2c(NCc3c(F)cccc3Cl)ncnc2c1	N-(2-chloro-6-fluorobenzyl)-6,7-diethoxyquinazolin-4-amine	N-(2-chloro-6-fluorobenzyl)-6,7-diethoxyquinazolin-4-amine;863216-28-8;4-Quinazolinamine, N-[(2-chloro-6-fluorophenyl)methyl]-6,7-diethoxy-;N-[(2-CHLORO-6-FLUOROPHENYL)METHYL]-6,7-DIETHOXYQUINAZOLIN-4-AMINE;SCHEMBL14156620;CS-M0251;AKOS037650081;CS-14229	375.114983	3.043240000000001	both	mcescaf	pluskal_nencka_mce_5001_O6_id
MXVIYFUCYJQMEF-UHFFFAOYSA-N	MXVIYFUCYJQMEF	CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1	CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1	STK909653	STK909653;AKOS002202408;2-(4-butylcyclohexyl)-5-(3-morpholin-4-ylpropylamino)-1,3-oxazole-4-carbonitrile;2-(4-butylcyclohexyl)-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazole-4-carbonitrile;2-(4-butylcyclohexyl)-5-{[3-(morpholin-4-yl)propyl]amino}-1,3-oxazole-4-carbonitrile;Row235349	374.268176	3.6544500000000015	both	mcescaf	pluskal_nencka_mce_5001_O6_id
KOTMUFOKBJWRRG-JTFGNLGHSA-N	KOTMUFOKBJWRRG	CCC(=NNC(=O)c1ccc(C(=O)NN=C(CC)c2ccccc2)cc1)c1ccccc1	CC/C(=N/NC(=O)c1ccc(C(=O)N/N=C(/CC)c2ccccc2)cc1)c1ccccc1	Row158125	Row158125	426.205576	4.555960000000004	missing	mcescaf	pluskal_nencka_mce_5001_O6_id
AIYYCTIRIUFLLA-UHFFFAOYSA-N	AIYYCTIRIUFLLA	COc1c(CNCc2cccs2)cc(Cl)cc1Cl	COc1c(CNCc2cccs2)cc(Cl)cc1Cl	N-(3,5-dichloro-2-methoxybenzyl)-N-(2-thienylmethyl)amine	N-(3,5-dichloro-2-methoxybenzyl)-N-(2-thienylmethyl)amine;N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-thiophen-2-ylmethanamine;AKOS000724044;AN-465/42244328;Row178481	301.00949	3.7814700000000014	positive	mcescaf	pluskal_nencka_mce_5001_O6_id
ZZORFUFYDOWNEF-UHFFFAOYSA-N	ZZORFUFYDOWNEF	COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1	COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1	sulfadimethoxine	"sulfadimethoxine;Sulphadimethoxine;122-11-2;Sulfadimethoxydiazine;Albon;Sulfadimethoxin;Sulfadimetoxin;4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide;Dimetazina;Sulfadimetoxina;Agribon;Deposul;Madribon;4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide;Sulfadimethoxinum;Arnosulfan;Bactrovet;Diasulfa;Diasulfyl;Dimethoxysulfadiazine;Madrigid;Madriqid;Madroxin;Madroxine;Maxulvet;Memcozine;Metoxidon;Neostrepal;Persulfen;Roscosulf;Scandisil;Sulfastop;Sulfoplan;Theracanzan;Dinosol;Dorisul;Omnibon;Radonin;Redifal;Sudine;Sulxin;Symbio;Abcid;Fuxal;Sulfadimetossina;2,6-Dimethoxy-4-sulfanilamidopyrimidine;2,4-Dimethoxy-6-sulfanilamido-1,3-diazine;6-Sulfanilamido-2,4-dimethoxypyrimidine;Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-;NSC 683544;Agribon (TN);Abcid (TN);2,6-Dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine;CHEBI:32161;4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide;N1-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide;Sulfadimethoxine-13C6;30CPC5LDEX;NSC-683544;NSC-757860;N(sup 1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide;MLS000069720;DTXSID1023607;N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide;NSC683544;Sulfanilamide, N(sup 1)-(2,6-dimethoxy-4-pyrimidinyl)-;NCGC00016375-01;CAS-122-11-2;SMR000017367;Solfadimetossina;DTXCID303607;Sulfadimetoxine;Neostreptal;Sulfadimoxine;Suldixine;Sulfabon;Sulfadimethoxine [JAN];Solfadimetossina [DCIT];Sulfadimetossina [Italian];Sulfadimethoxinum [INN-Latin];Sulfadimetoxina [INN-Spanish];SULFAMED-G;SR-01000000227;EINECS 204-523-7;UNII-30CPC5LDEX;BRN 0306856;Ultrasulfon;Lasibon;Mecozine;Sumbio;Sdmo;CCRIS 9326;Albon (veterinary);Prestwick_979;MFCD00057345;Rofenaid (Salt/Mix);4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzolsulfonamid;Spectrum_001408;Sulfadimethoxine [USP:INN:BAN:JAN:NF];Opera_ID_1856;Prestwick0_000728;Prestwick1_000728;Prestwick2_000728;Prestwick3_000728;Spectrum2_001419;Spectrum3_001454;Spectrum4_000442;Spectrum5_001221;CBKinase1_000256;CBKinase1_012656;Epitope ID:122237;Cambridge id 5251398;Oprea1_486812;Oprea1_495206;SCHEMBL93845;Sulfadimethoxine (JAN/USP);BSPBio_000656;BSPBio_002947;KBioGR_000824;KBioSS_001888;SULFADIMETHOXINE [MI];5-25-13-00290 (Beilstein Handbook Reference);MLS000103402;MLS000104965;MLS001148602;CHEMBL62193;DivK1c_000088;SPECTRUM1501144;SULFADIMETHOXINE [INN];SPBio_001498;SPBio_002595;BPBio1_000722;component of Prazil (Salt/Mix);component of Primor (Salt/Mix);SULFADIMETHOXINE [MART.];GTPL12638;HMS500E10;KBio1_000088;KBio2_001888;KBio2_004456;KBio2_007024;KBio3_002447;4-Sulfa-2,6-dimethoxypyrimidine;SULFADIMETHOXINE [USP-RS];SULFADIMETHOXINE [WHO-DD];component of Maxutrim (Salt/Mix);component of Rofenaid (Salt/Mix);NINDS_000088;[(4-aminophenyl)sulfonyl](2,6-dimethoxypyrimidin-4-yl)amine;HMS1570A18;HMS1921J15;HMS2090P11;HMS2092F21;HMS2097A18;HMS2230L05;HMS3370K02;HMS3655H05;HMS3714A18;Pharmakon1600-01501144;component of Trivalbon (Salt/Mix);BCP15413;HY-B0337;Tox21_110405;BBL023015;CCG-38972;NSC757860;s1962;STK018258;SULFADIMETHOXINE [GREEN BOOK];AKOS000485038;Tox21_110405_1;DB06150;KS-5335;SULFADIMETHOXINE [USP IMPURITY];Sulfadimethoxine for peak identification;4-Sulfanilamido-2,6-dimethoxypyrimidine;IDI1_000088;SMP2_000079;SULFADIMETHOXINE [USP MONOGRAPH];2,4-Dimethoxy-6-Sulfanilamidopyrimidine;NCGC00016375-02;NCGC00016375-03;NCGC00016375-04;NCGC00016375-05;NCGC00016375-06;NCGC00016375-09;NCGC00016375-10;NCGC00024020-03;NCGC00024020-04;AC-10998;SBI-0051656.P002;6-Sulfanilamido-2,4-dimethoxy-1,3-diazine;AB00052219;FT-0603324;SW149624-4;2,4-Dimethoxy-6-sulfanilamido-1,3-pyrimidine;D01142;EN300-761486;H10770;AB00052219-15;AB00052219-17;AB00052219_18;AB00052219_19;Sulfadimethoxine 1000 microg/mL in Acetonitrile;A804847;J-004764;Q4921678;SR-01000000227-2;SR-01000000227-4;Sulfadimethoxine, VETRANAL(TM), analytical standard;Sulfanilamide, N1-(2,6-dimethoxy-4-pyrimidinyl)-;4-(p-Aminobenzenesulfonamido)-2,6-dimethoxypyrimidine;BRD-K71125014-001-05-7;BRD-K71125014-001-07-3;BRD-K71125014-001-17-2;N(Sup1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide;Z56763920;Sulfadimethoxine, analytical standard, >=98.5% (TLC);4-amino-N-[2,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide;Sulfadimethoxine, European Pharmacopoeia (EP) Reference Standard;Sulfadimethoxine, United States Pharmacopeia (USP) Reference Standard;Sulfadimethoxine for peak identification, European Pharmacopoeia (EP) Reference Standard;1037-50-9;Sulfadimethoxine (sodium);Sulfadimethoxine sodium salt;Sulfadimethoxine sodium;Sodium sulfadimethoxine;Di-Methox;Sulphadimethoxine (sodium);""sodium;(4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide"";Sulfadimethoxine sodium [USP];CHEBI:81722;49DG2B481W;Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-, monosodium salt;Sulfadimethoxine sodium (USP);Sodium ((4-aminophenyl)sulfonyl)(2,6-dimethoxypyrimidin-4-yl)amide;sodium 4-{[(2,6-dimethoxypyrimidin-4-yl)azanidyl]sulfonyl}aniline;Sulfadimethoxin natrium;UNII-49DG2B481W;Bactotril (TN);EINECS 213-859-3;Sulfadimethoxydiazine sodium;CHEMBL2107253;Sodium N-(2,6-dimethoxy-4-pyrimidinyl)sulphanilamidate;HY-B0337A;DTXSID50858735;BCP15082;4-amino-N-(2,6-dimethoxypyrimidin-4-yl)-N-sodiobenzenesulfonamide;MFCD00070155;s5096;sodium (4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide;AKOS015950808;AKOS025311068;CCG-267829;SULFADIMETHOXINE SODIUM [WHO-DD];SULFADIMETHOXINE SODIUM SALT [MI];AS-73413;DB-040482;CS-0014402;S0589;C18386;D08538;H12057;SULFADIMETHOXINE SODIUM [USP MONOGRAPH];EN300-7406335;A800799;W-108840;Q27155580;N-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide Sodium Salt;N(sup 1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide monosodium salt;sodium (4-aminophenylsulfonyl)(2,6-dimethoxypyrimidin-4-yl)amide;sodium 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonimidate;4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide Sodium Salt;Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-, sodium salt (1:1)"	310.073576	-0.9172499999999976	both	mcescaf	pluskal_nencka_mce_5001_O6_id
MNCMHLNKCXOBGL-UHFFFAOYSA-N	MNCMHLNKCXOBGL	CCCCCOc1nc(N)nc2nc(SCC(=O)c3ccccc3)cnc12	CCCCCOc1nc(N)nc2nc(SCC(=O)c3ccccc3)cnc12	2-{[2-amino-4-(pentyloxy)-7-pteridinyl]sulfanyl}-1-phenylethanone	2-{[2-amino-4-(pentyloxy)-7-pteridinyl]sulfanyl}-1-phenylethanone;2-(2-amino-4-pentoxypteridin-7-yl)sulfanyl-1-phenylethanone;AB-323/13887248;Row104962	383.141596	2.11184	positive	mcescaf	pluskal_nencka_mce_5001_O6_id
HZHJAKQSIMEKGL-UHFFFAOYSA-N	HZHJAKQSIMEKGL	Cc1ccc(N(C)C(=O)N2CCN(C(=O)N(C)c3ccc(C)cc3)CC2)cc1	Cc1ccc(N(C)C(=O)N2CCN(C(=O)N(C)c3ccc(C)cc3)CC2)cc1	N~1~,N~4~-dimethyl-N~1~,N~4~-bis(4-methylphenyl)-1,4-piperazinedicarboxamide	N~1~,N~4~-dimethyl-N~1~,N~4~-bis(4-methylphenyl)-1,4-piperazinedicarboxamide;701217-93-8;1-N,4-N-dimethyl-1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide;HMS1592A07;AKOS002245473;AP-124/42260115;SR-01000272810;SR-01000272810-1;Z274553606;Row210047	380.221226	2.8630000000000013	positive	mcescaf	pluskal_nencka_mce_5001_O6_id
LDHBXBLDGZQULU-ODCIPOBUSA-N	LDHBXBLDGZQULU	O=c1c2c(ncn1N=Cc1ccc(Br)cc1)c1c(ccc(F)c1)[nH]2	O=c1c2c(ncn1/N=C/c1ccc(Br)cc1)c1c(ccc(F)c1)[nH]2	3-((4-Bromobenzylidene)amino)-8-fluoro-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one	3-((4-Bromobenzylidene)amino)-8-fluoro-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one;2066696-74-8;3-[(4-bromobenzylidene)amino]-8-fluoro-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one;starbld0007977;AN-584/43493873;Row182908	384.002201	3.6499400000000017	both	mcescaf	pluskal_nencka_mce_5001_O6_id
BQBLVOJWSSOMDZ-UHFFFAOYSA-N	BQBLVOJWSSOMDZ	CCNc1nc(NCC)nc(Nc2nc(C)c(C(=O)OCC)s2)n1	CCNc1nc(NCC)nc(Nc2nc(C)c(C(=O)OCC)s2)n1	ethyl 2-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino}-4-methyl-1,3-thiazole-5-carboxylate	ethyl 2-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino}-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;MFCD03001006;AKOS001520459;CCG-147909;AL-281/15643014;Row163508	351.147744	0.788559999999999	positive	mcescaf	pluskal_nencka_mce_5001_O7_id
YWIOJJLOZSGDLS-UHFFFAOYSA-N	YWIOJJLOZSGDLS	N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O	N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O	6,7-bis(benzyloxy)-4-oxo-1,4-dihydroquinoline-3-carbonitrile	6,7-bis(benzyloxy)-4-oxo-1,4-dihydroquinoline-3-carbonitrile;1415564-53-2;CS-M1195;AKOS037651536;CS-17046;D72384;3-Quinolinecarbonitrile, 1,4-dihydro-4-oxo-6,7-bis(phenylmethoxy)-;3-Quinolinecarbonitrile,1,4-dihydro-4-oxo-6,7-bis(phenylmethoxy)-	382.131742	3.9403000000000032	both	mcescaf	pluskal_nencka_mce_5001_O7_id
VFVWXHXOJOOAKO-UHFFFAOYSA-N	VFVWXHXOJOOAKO	Cc1ccc(-c2nc3c(C(=O)n4c(C)nc5ccccc54)cnn3c(C(F)F)c2)cc1	Cc1ccc(-c2nc3c(C(=O)n4c(C)nc5ccccc54)cnn3c(C(F)F)c2)cc1	7-(difluoromethyl)-3-[(2-methyl-1H-benzimidazol-1-yl)carbonyl]-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine	7-(difluoromethyl)-3-[(2-methyl-1H-benzimidazol-1-yl)carbonyl]-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine;STL390655;AKOS001678963;[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-methylbenzimidazol-1-yl)methanone;VU0047981-1;AK-968/41022481;[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl](2-methyl-1H-benzimidazol-1-yl)methanone;1-[7-(DIFLUOROMETHYL)-5-(4-METHYLPHENYL)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONYL]-2-METHYL-1H-1,3-BENZODIAZOLE;Row160311	417.140117	3.7474500000000015	both	mcescaf	pluskal_nencka_mce_5001_O7_id
WKPHCRCYCCBBPA-UHFFFAOYSA-N	WKPHCRCYCCBBPA	O=C(NC1CCCCC1NC(=O)C1CCCCC1)C1CCCCC1	O=C(NC1CCCCC1NC(=O)C1CCCCC1)C1CCCCC1	N-{2-[(cyclohexylcarbonyl)amino]cyclohexyl}cyclohexanecarboxamide	N-{2-[(cyclohexylcarbonyl)amino]cyclohexyl}cyclohexanecarboxamide;Oprea1_055069;Oprea1_121322;N-[2-(cyclohexanecarbonylamino)cyclohexyl]cyclohexanecarboxamide;STK088948;AKOS000493353;AKOS016399664;AG-690/12912141;N,N'-cyclohexane-1,2-diyldicyclohexanecarboxamide;Row127404	334.262028	3.6906000000000017	positive	mcescaf	pluskal_nencka_mce_5001_O7_id
BFBZYTZLIRJPOR-UHFFFAOYSA-N	BFBZYTZLIRJPOR	COc1c(OCC#N)c(Br)cc(CNC2CCCCC2)c1	COc1c(OCC#N)c(Br)cc(CNC2CCCCC2)c1	{2-bromo-4-[(cyclohexylamino)methyl]-6-methoxyphenoxy}acetonitrile	{2-bromo-4-[(cyclohexylamino)methyl]-6-methoxyphenoxy}acetonitrile;STK512699;AKOS001480665;2-[2-bromo-4-[(cyclohexylamino)methyl]-6-methoxyphenoxy]acetonitrile;Row181818	352.07864	2.802850000000001	positive	mcescaf	pluskal_nencka_mce_5001_O7_id
QLSWFKKNIATXDG-UHFFFAOYSA-N	QLSWFKKNIATXDG	COc1cc2c(cc1)oc(-c1ccc(CNC(=O)C3CCCCC3)cc1)n2	COc1cc2c(cc1)oc(-c1ccc(CNC(=O)C3CCCCC3)cc1)n2	N-[4-(5-methoxy-1,3-benzoxazol-2-yl)benzyl]cyclohexanecarboxamide	N-[4-(5-methoxy-1,3-benzoxazol-2-yl)benzyl]cyclohexanecarboxamide;STL119746;AKOS005134026;AP-970/43483060;Row228574	364.178693	3.374340000000002	both	mcescaf	pluskal_nencka_mce_5001_O7_id
ZLEMWYFJNOGNBS-UHFFFAOYSA-N	ZLEMWYFJNOGNBS	CS(=O)(=O)c1ccc(C(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1	CS(=O)(=O)c1ccc(C(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1	2-[4-(4-hydroxyphenyl)-1-piperazinyl]-1-[4-(methylsulfonyl)phenyl]ethanone	2-[4-(4-hydroxyphenyl)-1-piperazinyl]-1-[4-(methylsulfonyl)phenyl]ethanone;DTXSID401144380;AE-641/30153024;2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanone;56621-49-9;Row107236	374.130028	0.7948599999999997	missing	mcescaf	pluskal_nencka_mce_5001_O7_id
NAHLXEOTSOKOSH-UHFFFAOYSA-N	NAHLXEOTSOKOSH	O=C(NCc1cccs1)C1CCCN(c2ncnc(-n3ccc4ccccc43)c2)C1	O=C(NCc1cccs1)C1CCCN(c2ncnc(-n3ccc4ccccc43)c2)C1	1797092-26-2	1797092-26-2;1-(6-(1H-indol-1-yl)pyrimidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide;1-(6-indol-1-ylpyrimidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide;1-[6-(1H-indol-1-yl)pyrimidin-4-yl]-N-[(thiophen-2-yl)methyl]piperidine-3-carboxamide;AKOS024569128;F6456-1230;Row91486	417.162331	2.961050000000001	missing	mcescaf	pluskal_nencka_mce_5001_O7_id
LTSMVCSYXYLQNM-LJQANCHMSA-N	LTSMVCSYXYLQNM	COc1c(OC)cc(CCC(O)c2cc(OCC(=O)OC(C)(C)C)ccc2)cc1	COc1c(OC)cc(CC[C@@H](O)c2cc(OCC(=O)OC(C)(C)C)ccc2)cc1	178445-89-1	178445-89-1;R)-1-(3-(tert-butoxycarbonylmethoxy)phenyl)-3-(3,4-dimethoxyphenyl)-propan-1-ol;(R)-tert-Butyl 2-(3-(3-(3,4-dimethoxyphenyl)-1-hydroxypropyl)phenoxy)acetate;TERT-BUTYL (R)-2-(3-(3-(3,4-DIMETHOXYPHENYL)-1-HYDROXYPROPYL)PHENOXY)ACETATE;CBiol_000202;SCHEMBL499106;ICCB2_000202;MFCD32706544;AT11515;tert-butyl 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate;CS-0148829;A812372;tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxy-propyl]phenoxy]acetate;(R)-1-(3-(tert-butoxycarbonylmethoxy)phenyl)-3-(3,4-dimethoxyphenyl)-propan-1-ol;t-Butyl (R)-2-(3-(3-(3,4-dimethoxyphenyl)-1-hydroxypropyl)phenoxy)acetate	402.204239	2.59385	positive	mcescaf	pluskal_nencka_mce_5001_O8_id
OOIQYRXYAWVYED-WLSJHPEUSA-N	OOIQYRXYAWVYED	COC1OCC(C(COCc2ccccc2)OCc2ccccc2)OC1O	CO[C@@H]1OC[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)OC1O	960365-64-4	960365-64-4;(3R,6R)-6-((R)-1,2-bis(benzyloxy)ethyl)-3-methoxy-1,4-dioxan-2-ol;1,4-Dioxan-2-ol, 6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-methoxy-, (3R,6R)-;CS-B0935;AKOS037650502;CS-14898;(3R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-methoxy-1,4-dioxan-2-ol	374.172939	2.3854800000000007	positive	mcescaf	pluskal_nencka_mce_5001_O8_id
ROZUFBZGOOVXCF-UHFFFAOYSA-N	ROZUFBZGOOVXCF	Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1	Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CO)c1	1000413-85-3	1000413-85-3;(2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)biphenyl-3-yl)methanol;(2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methanol;[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol;[1,1'-Biphenyl]-3-methanol, 2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]-;{2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methanol;[2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]-[1,1'-biphenyl]-3-yl]methanol;SCHEMBL203930;ROZUFBZGOOVXCF-UHFFFAOYSA-N;DTXSID901152811;BCP28019;CS-M1214;MFCD22124594;AKOS027253207;AS-43311;A897658;2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-methanol	348.13953	2.26968	positive	mcescaf	pluskal_nencka_mce_5001_O8_id
FDPAQKXBAPAERP-UHFFFAOYSA-N	FDPAQKXBAPAERP	Cn1c(Sc2c(N=Cc3c(O)cc(Cl)cc3)ccc(Cl)n2)cc(=O)n(C)c1=O	Cn1c(Sc2c(N=Cc3c(O)cc(Cl)cc3)ccc(Cl)n2)cc(=O)n(C)c1=O	352225-61-7	352225-61-7;6-[6-Chloro-3-[(4-chloro-2-hydroxyphenyl)methylideneamino]pyridin-2-yl]sulfanyl-1,3-dimethylpyrimidine-2,4-dione;STL324463;AKOS022111244;6-({6-chloro-3-[(4-chloro-2-hydroxybenzylidene)amino]-2-pyridinyl}sulfanyl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione;AG-664/32343040;6-[(6-chloro-3-{[(E)-(4-chloro-2-hydroxyphenyl)methylidene]amino}pyridin-2-yl)sulfanyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione;6-[6-chloro-3-[[(Z)-(4-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pyridin-2-yl]sulfanyl-1,3-dimethylpyrimidine-2,4-dione;Row120414	436.016367	4.079230000000002	missing	mcescaf	pluskal_nencka_mce_5001_O8_id
KQKYHTIVSCNSFG-VCHYOVAHSA-N	KQKYHTIVSCNSFG	Cc1c(C(=O)NN=Cc2ccc(C(C)C)cc2)n2ccsc2n1	Cc1c(C(=O)N/N=C/c2ccc(C(C)C)cc2)n2ccsc2n1	N'-(4-isopropylbenzylidene)-6-methylimidazo[2,1-b][1,3]thiazole-5-carbohydrazide	N'-(4-isopropylbenzylidene)-6-methylimidazo[2,1-b][1,3]thiazole-5-carbohydrazide;6-METHYL-N'-[(E)-[4-(PROPAN-2-YL)PHENYL]METHYLIDENE]IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBOHYDRAZIDE;6-methyl-N'-{(E)-[4-(propan-2-yl)phenyl]methylidene}imidazo[2,1-b][1,3]thiazole-5-carbohydrazide;STK757704;AKOS001702764;AH-487/34807019;6-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]imidazo[2,1-b][1,3]thiazole-5-carboxamide;Row135613	326.120132	3.158470000000002	both	mcescaf	pluskal_nencka_mce_5001_O8_id
TZEXZGYAKWNMMC-UHFFFAOYSA-N	TZEXZGYAKWNMMC	CCN1C(=O)C2(C(=C(O)c3cc4c(cc3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21	CCN1C(=O)C2(C(=C(O)c3cc4c(cc3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21	Row192997	Row192997	490.174001	1.1643500000000009	both	mcescaf	pluskal_nencka_mce_5001_O8_id
NDGFTURFCRKBCT-UHFFFAOYSA-N	NDGFTURFCRKBCT	Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(CCC3)sc2n1	Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(CCC3)sc2n1	2-{4-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]butyl}-1H-isoindole-1,3(2H)-dione	2-{4-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]butyl}-1H-isoindole-1,3(2H)-dione;AKOS001060667;UPCMLD0ENAT0513-9161:001;AF-399/15128532;Z20232668;2-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]butyl]isoindole-1,3-dione;2-{4-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)thio]butyl}-1H-isoindole-1,3(2H)-dione;Row110752	423.107519	3.846940000000004	positive	mcescaf	pluskal_nencka_mce_5001_O8_id
FQAXDSVNYVVQSE-UHFFFAOYSA-N	FQAXDSVNYVVQSE	N#Cc1cc(-c2ncnc(-c3ncc(F)cc3)c2)cc(Cl)c1	N#Cc1cc(-c2ncnc(-c3ncc(F)cc3)c2)cc(Cl)c1	HTL14242	HTL14242;1644645-32-8;3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)pyrimidin-4-Yl]benzonitrile;CHEMBL3603923;HTL-14242;3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile;3-Chloro-5-[6-(5-fluoro-2-pyridinyl)-4-pyrimidinyl]benzonitrile;SCHEMBL16398553;FQAXDSVNYVVQSE-UHFFFAOYSA-N;EX-A5085;BDBM50113476;AKOS040748542;HY-W062697;SB19195;MS-24528;CS-0054551;F82228;Q27455393;51E	310.042152	3.055030000000001	positive	mcescaf	pluskal_nencka_mce_5001_O8_id
LAVHUBZXZZMGIY-UHFFFAOYSA-N	LAVHUBZXZZMGIY	CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1	CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1	AKOS003093914	AKOS003093914;AKOS016224411;9-oxo-N-(2,2,6,6-tetramethyl-4-piperidinyl)bicyclo[3.3.1]nonane-3-carboxamide;9-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)bicyclo[3.3.1]nonane-3-carboxamide;Row112104	320.246378	2.807200000000001	positive	mcescaf	pluskal_nencka_mce_5001_O9_id
LMFJCYFYJSIDAR-UHFFFAOYSA-N	LMFJCYFYJSIDAR	Cc1c(C(=O)N2CCN(C)CC2)c2cc3c(cc2o1)c(C(=O)N1CCN(C)CC1)c(C)o3	Cc1c(C(=O)N2CCN(C)CC2)c2cc3c(cc2o1)c(C(=O)N1CCN(C)CC1)c(C)o3	TimTec1_004716	"TimTec1_004716;Oprea1_401275;Oprea1_417965;MLS000075929;HMS1547G08;CCG-18111;AKOS000507035;[2,6-dimethyl-3-(4-methylpiperazine-1-carbonyl)furo[2,3-f][1]benzofuran-7-yl]-(4-methylpiperazin-1-yl)methanone;SMR000011258;SR-01000457121;SR-01000457121-1;""[2,6-Dimethyl-7-(4-methyl-piperazine-1-carbonyl)-benzo[1,2-b;4,5-b']difuran-3-yl]-(4-methyl-piperazin-1-yl)-methanone"";1-({2,6-dimethyl-7-[(4-methylpiperazin-1-yl)carbonyl]furo[2,3-f][1]benzofuran-3-yl}carbonyl)-4-methylpiperazine;Row118530"	438.226705	1.4953600000000005	missing	mcescaf	pluskal_nencka_mce_5001_O9_id
AHIJZERZZWMUQC-UHFFFAOYSA-N	AHIJZERZZWMUQC	CCOc1cc2c(cc1)nc(Sc1c(C(=O)O)cccn1)s2	CCOc1cc2c(cc1)nc(Sc1c(C(=O)O)cccn1)s2	2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nicotinic acid	2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nicotinic acid;AI-204/43372120;2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-carboxylic acid;Row139571	332.028934	2.7778400000000003	both	mcescaf	pluskal_nencka_mce_5001_O9_id
SKYSRIRYMSLOIN-UHFFFAOYSA-N	SKYSRIRYMSLOIN	CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1	CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1	cyclopentolate	"cyclopentolate;512-15-2;Cyclopentylate;Cyclogyl;2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;Ciclopentolato;Cyclopentolatum;Mydrilate;Cyclopentolatum [INN-Latin];Ciclopentolato [INN-Spanish];Bell Pentolate;Cyclopentolate (INN);2-(Dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate;I76F4SHP7J;1-hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester;Benzeneacetic acid, .alpha.-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester;CHEBI:4024;alpha-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester;beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate;""Tsiklopentolat;Cyclogyl;DL-Cyclopentolate"";Cyclopentoiate;Diopentolate;2-(Dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate;beta-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate;2-phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester;CYCLOPENTOLATE [INN];Cyclopentolate [INN:BAN];(+-)-cyclopentolate;Bell Pentolate (TN);EINECS 208-136-4;UNII-I76F4SHP7J;cyclo-pentolatum;Benzeneacetic acid, alpha-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester;Cyclogyl (Salt/Mix);Mydrilate (Salt/Mix);Spectrum_000856;(+/-)-cyclopentolate;2-Dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenylacetat;Prestwick0_001095;Prestwick1_001095;Prestwick2_001095;Prestwick3_001095;Spectrum2_001122;Spectrum3_000369;Spectrum4_000303;Spectrum5_000793;CYCLOPENTOLATE [MI];BSPBio_001170;BSPBio_002097;KBioGR_000886;KBioSS_001336;CYCLOPENTOLATE [VANDF];DivK1c_000610;SCHEMBL132500;SPBio_000983;SPBio_003055;BPBio1_001288;GTPL7153;CYCLOPENTOLATE [WHO-DD];CHEMBL1201338;DTXSID3048528;BDBM82375;KBio1_000610;KBio2_001336;KBio2_003904;KBio2_006472;KBio3_001317;NINDS_000610;BCP21334;NSC_2905;MFCD00599448;STL430452;AKOS015962137;DB00979;IDI1_000610;""Cyclopentolatum; Cyclogyl; Cyclopentylate"";NCGC00018213-02;AC-15991;AS-16057;CAS_512-15-2;SBI-0051324.P003;AB00053445;FT-0624265;C06932;D07759;H10434;AB00053445_12;EN300-7359577;A913427;L000802;Q867332;BRD-A77291778-003-05-5;BRD-A77291778-003-15-4;.beta.-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate;2-(Dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate #;2-Dimethylaminoethyl 1-hydroxy-.alpha.-phenylcyclopentaneacetate;(+)-alpha-(1-Hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester;(?)-alpha-(1-Hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester;1-Hydroxy-.alpha.-phenylcyclopentaneacetic acid, 2-(dimethylamino)ethyl ester;2-(DIMETHYLAMINO)ETHYL (+/-)-1-HYDROXY-.ALPHA.-PHENYLCYCLOPENTANEACETATE;Cyclopentaneacetic acid, 1-hydroxy-.alpha.-phenyl-, 2-(dimethylamino)ethyl ester;5870-29-1;Cyclopentolate (hydrochloride);CYCLOPENTOLATE HYDROCHLORIDE;Cyclopentolate HCL;Cyplegin;AK-Pentolate;Pentolair;2-(Dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate hydrochloride;Cylate;CyclopentolateHCl;NSC-756706;C17H26ClNO3;5870-29-1 (HCl);MLS000069583;CHEBI:4025;DTXSID9045390;beta-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate hydrochloride;2-(Dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride;""2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;hydrochloride"";Cyclopentolate for system suitability;736I6971TE;Akpentolate;SMR000058810;Zyklolat;60452-46-2;2-(Dimethylamino)ethyl (+-)-1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride;DTXCID7025390;Cicloplegicedol;Ciclolux;Skiacol;Alnide;0UXD5V5G6V;6D6X07D6BN;""Tsiklopentolat hydrochloride;Cyclogyl hydrochloride;DL-Cyclopentolate hydrochloride"";Cyclopentolate hydrochloride, (+)-;Cyclopentolate hydrochloride, (-)-;60452-44-0;EINECS 227-521-8;SR-01000003121;UNII-736I6971TE;Cyclopentolate hydrochloride [JAN];Cyclogyl (TN);Cyclopentolate hydrochloride [USP:JAN];Opera_ID_69;NCGC00016661-01;(+-)-cyclopentolate HCl;UNII-0UXD5V5G6V;2-(2-(1-Hydroxycyclopentyl)-2-phenylacetoxy)ethyldimethylammonium chloride;CAS-5870-29-1;Crimson glory rose resinoid;UNII-6D6X07D6BN;SCHEMBL24612;MLS001148637;MLS001332539;MLS001332540;SPECTRUM1500212;REGID_for_CID_22162;""Cyclopentolate HCl;AK-Pentolate"";CHEMBL1200473;HY-B1621A;HMS1571K12;HMS1920A22;Pharmakon1600-01500212;AMY23400;BCP21337;EINECS 262-240-4;EINECS 262-242-5;Tox21_110550;CCG-39635;MFCD00079048;NSC756706;s5921;2-(Dimethylamino)ethyl (+)-(1-hydroxycyclopentyl)phenylacetate hydrochloride;AKOS015901379;Tox21_110550_1;NSC 756706;Benzeneacetic acid, alpha-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride;Cyclopentaneacetic acid, 1-hydroxy-alpha-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride;Cyclopentolate hydrochloride (JP17/USP);CYCLOPENTOLATE HYDROCHLORIDE [MI];NCGC00018213-06;NCGC00094635-01;NCGC00094635-02;NCGC00094635-03;NCGC00094635-04;AC-27486;AS-49330;Benzeneacetic acid, alpha-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride, (+-)-;CYCLOPENTOLATE HYDROCHLORIDE [MART.];CYCLOPENTOLATE HYDROCHLORIDE [VANDF];DB-053247;CS-0013554;CYCLOPENTOLATE HYDROCHLORIDE [USP-RS];CYCLOPENTOLATE HYDROCHLORIDE [WHO-DD];FT-0603161;D01002;H10247;CYCLOPENTOLATE HYDROCHLORIDE [EP MONOGRAPH];CYCLOPENTOLATE HYDROCHLORIDE [ORANGE BOOK];CYCLOPENTOLATE HYDROCHLORIDE [USP MONOGRAPH];SR-01000003121-4;Q27266147;CYCLOMYDRIL COMPONENT CYCLOPENTOLATE HYDROCHLORIDE;CYCLOPENTOLATE HYDROCHLORIDE COMPONENT OF CYCLOMYDRIL;2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate hydrochloride;Cyclopentolate hydrochloride, European Pharmacopoeia (EP) Reference Standard;2-(Dimethylamino)ethyl (-)-(1-hydroxycyclopentyl)phenylacetate hydrochloride;""2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;hydron;chloride"";2-Dimethylaminoethyl 1-hydroxy-|A-phenylcyclopentaneacetate,Cyclopentolate hydrochloride;alpha-(1-Hydroxycyclopentyl)benzeneacetic Acid 2-(Dimethylamino)ethyl Ester Hydrochloride;Cyclopentolate for system suitability, European Pharmacopoeia (EP) Reference Standard;Cyclopentolate hydrochloride, United States Pharmacopeia (USP) Reference Standard;Benzeneacetic acid, .alpha.-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1);Benzeneacetic acid, |A-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester, hydrochloride, (-)-"	291.183444	2.1253900000000003	positive	mcescaf	pluskal_nencka_mce_5001_O9_id
RZHIHIZDTZTKDC-UHFFFAOYSA-N	RZHIHIZDTZTKDC	CC(C)NC(=O)c1ccc(-c2nc3c(ccc(NS(=O)(=O)c4cc(F)cc(F)c4)c3)n2C)cc1	CC(C)NC(=O)c1ccc(-c2nc3c(ccc(NS(=O)(=O)c4cc(F)cc(F)c4)c3)n2C)cc1	4-[5-(3,5-DIFLUOROBENZENESULFONAMIDO)-1-METHYL-1H-1,3-BENZODIAZOL-2-YL]-N-(PROPAN-2-YL)BENZAMIDE	4-[5-(3,5-DIFLUOROBENZENESULFONAMIDO)-1-METHYL-1H-1,3-BENZODIAZOL-2-YL]-N-(PROPAN-2-YL)BENZAMIDE;HMS3542B20;AKOS005032626	484.138068	3.105730000000001	both	mcescaf	pluskal_nencka_mce_5001_O9_id
VABUOHZFNHLPDO-UHFFFAOYSA-N	VABUOHZFNHLPDO	O=C(CSc1ccc(F)cc1)NC1CCN(c2nnc3CCCCc3c2)CC1	O=C(CSc1ccc(F)cc1)NC1CCN(c2nnc3CCCCc3c2)CC1	2034371-88-3	2034371-88-3;2-((4-fluorophenyl)thio)-N-(1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl)acetamide;2-(4-fluorophenyl)sulfanyl-N-[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]acetamide;2-[(4-fluorophenyl)sulfanyl]-N-[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]acetamide;AKOS025327669;F6523-4631;Row63678	400.173311	2.773760000000001	both	mcescaf	pluskal_nencka_mce_5001_O9_id
DIVDSYCVJBWLOB-UHFFFAOYSA-N	DIVDSYCVJBWLOB	NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O	NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O	HMS3557M21	HMS3557M21;AKOS005052184;2-[3-(4-fluorophenyl)-7-oxo-6H,7H-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide	304.043025	1.23585	both	mcescaf	pluskal_nencka_mce_5001_O9_id
BPSRLGSLQJDPMJ-OXUBWTJQSA-N	BPSRLGSLQJDPMJ	COc1c(Oc2nc(Cl)ncc2F)ccc(C=Nn2cnc3c(c4c(CCCC4)s3)c2=O)c1	COc1c(Oc2nc(Cl)ncc2F)ccc(/C=N/n2cnc3c(c4c(CCCC4)s3)c2=O)c1	3-({4-[(2-chloro-5-fluoro-4-pyrimidinyl)oxy]-3-methoxybenzylidene}amino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one	3-({4-[(2-chloro-5-fluoro-4-pyrimidinyl)oxy]-3-methoxybenzylidene}amino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;3-[((E)-1-{4-[(2-CHLORO-5-FLUORO-4-PYRIMIDINYL)OXY]-3-METHOXYPHENYL}METHYLIDENE)AMINO]-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE;AN-648/13480061;MFCD01929619;AKOS001638416;3-[(E)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;Row182994	485.072466	3.5225100000000023	missing	mcescaf	pluskal_nencka_mce_5001_O9_id
HZUUYJQZVYQXEP-UHFFFAOYSA-N	HZUUYJQZVYQXEP	CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1	CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1	2-[5-(5-ETHYL-1,2,4-OXADIAZOL-3-YL)-2-METHYLTHIOPHENE-3-SULFONAMIDO]-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)ACETAMIDE	2-[5-(5-ETHYL-1,2,4-OXADIAZOL-3-YL)-2-METHYLTHIOPHENE-3-SULFONAMIDO]-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)ACETAMIDE;HMS3501M22;AKOS004982150	460.123897	2.43415	both	mcescaf	pluskal_nencka_mce_5001_O10_id
ZYCRAYVCRMSJLF-UHFFFAOYSA-N	ZYCRAYVCRMSJLF	CC(=O)c1c(N)c2c(nc3c(c2-c2ccco2)c(C)nn3-c2ccccc2)o1	CC(=O)c1c(N)c2c(nc3c(c2-c2ccco2)c(C)nn3-c2ccccc2)o1	AO-476/40672209	AO-476/40672209;1-[10-Amino-8-(furan-2-yl)-6-methyl-4-phenyl-12-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,10-pentaen-11-yl]ethanone;1-[5-amino-4-(2-furyl)-3-methyl-1-phenyl-1H-furo[2,3-b]pyrazolo[4,3-e]pyridin-6-yl]ethanone;Row203665	372.12224	2.6030200000000008	positive	mcescaf	pluskal_nencka_mce_5001_O10_id
AOIGXXKNFXKOJY-UHFFFAOYSA-N	AOIGXXKNFXKOJY	COc1cc(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c(OC)cc1	COc1cc(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c(OC)cc1	Row192191	Row192191	492.23727	1.983870000000001	both	mcescaf	pluskal_nencka_mce_5001_O10_id
JDKJCHAPEWVHLP-UHFFFAOYSA-N	JDKJCHAPEWVHLP	CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1	CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1	butyl {[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate	butyl {[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate;MLS000033467;CHEMBL1418947;HMS2399B14;STL304993;AKOS007955624;SMR000010003;SR-01000359147;SR-01000359147-1;Z19459175;[5-(3,4,5-Trimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid butyl ester;butyl 2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate	382.119857	1.3225399999999998	positive	mcescaf	pluskal_nencka_mce_5001_O10_id
UCEQXRCJXIVODC-UHFFFAOYSA-N	UCEQXRCJXIVODC	O=C1NC(=O)C(c2cn3CCCc4c3c2ccc4)C1c1c[nH]c2ccccc12	O=C1NC(=O)C(c2cn3CCCc4c3c2ccc4)C1c1c[nH]c2ccccc12	1239986-50-5	1239986-50-5;3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-pyrrolidine-2,5-dione;3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(Rac)-Tivantinib;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2,5-Pyrrolidinedione, 3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-, (3R,4R)-rel-;UCEQXRCJXIVODC-UHFFFAOYSA-N;SCHEMBL1395795;CS-M1129;MFCD18917093;AKOS015994983;SB16527;NCGC00387836-01;AS-74295;HY-76688;3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4(1H-indol-3-yl)pyrrolidine-2,5-dione;3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl) pyrrolidine-2,5-dione;3-{1-azatricyclo[6.3.1.0,]dodeca-2,4(12),5,7-tetraen-3-yl}-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;3-{1-azatricyclo[6.3.1.0?,(1)(2)]dodeca-2,4,6,8(12)-tetraen-3-yl}-4-(1H-indol-3-yl)pyrrolidine-2,5-dione	369.147727	2.5716300000000007	both	mcescaf	pluskal_nencka_mce_5001_O10_id
OVDOTYJKKSGNGE-RXMQYKEDSA-N	OVDOTYJKKSGNGE	CC(N)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1	C[C@@H](N)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1	1095823-62-3	1095823-62-3;(R)-2-(1-aminoethyl)-N-(5-chloro-4-(trifluoromethyl)pyridin-2-yl)thiazole-5-carboxamide;5-Thiazolecarboxamide, 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-;2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide;SCHEMBL10183998;OVDOTYJKKSGNGE-RXMQYKEDSA-N;CS-M1610;5-ThiazolecarboxaMide,2-[(1R)-1-aMinoethyl]-N-[5-chloro-4-(trifluoroMethyl)-2-pyridinyl]-	350.021594	2.9375600000000004	positive	mcescaf	pluskal_nencka_mce_5001_O10_id
FJELXLWHHNRPFM-UHFFFAOYSA-N	FJELXLWHHNRPFM	O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Br)cc1	O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Br)cc1	1-(4-bromophenyl)-2-{[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}ethanone	1-(4-bromophenyl)-2-{[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}ethanone;1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone;AP-381/41075761;Row218207	406.949473	4.319860000000002	both	mcescaf	pluskal_nencka_mce_5001_O10_id
WZZXFOHWTQFBJV-UHFFFAOYSA-N	WZZXFOHWTQFBJV	Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1	Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1	1203233-47-9	1203233-47-9;N-(2,3-dimethylphenyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;N-(2,3-dimethylphenyl)-1-(1,1-dioxo-1lambda6-thiolan-3-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;AKOS024517067;VU0519031-1;F5682-0141;N-(2,3-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxamide;Row87345	399.125277	2.4470800000000006	both	mcescaf	pluskal_nencka_mce_5001_O10_id
RPDLEFUEGJMHRF-UHFFFAOYSA-N	RPDLEFUEGJMHRF	Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1	Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1	1-((3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane	"1-((3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane;1290685-09-4;AKOS005872502;1949815-67-1;Row63640;1-((3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane dihydrochloride;""1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane;dihydrochloride"";AKOS026700254;AB90071;F2158-2227"	258.115047	-0.2068899999999998	both	mcescaf	pluskal_nencka_mce_5001_O11_id
JCNQYNPJIBNFSP-UHFFFAOYSA-N	JCNQYNPJIBNFSP	CCOc1c(Cl)cc(-c2nc3c(cc(Cl)cc3)c(=O)o2)cc1	CCOc1c(Cl)cc(-c2nc3c(cc(Cl)cc3)c(=O)o2)cc1	6-chloro-2-(3-chloro-4-ethoxyphenyl)-4H-3,1-benzoxazin-4-one	6-chloro-2-(3-chloro-4-ethoxyphenyl)-4H-3,1-benzoxazin-4-one;6-chloro-2-(3-chloro-4-ethoxyphenyl)-3,1-benzoxazin-4-one;AN-979/41970818;Row190421	335.011599	4.189540000000003	missing	mcescaf	pluskal_nencka_mce_5001_O11_id
NAAAINROMKRIPK-BDAKNGLRSA-N	NAAAINROMKRIPK	Nc1nccn2c(C3CCC4CCC(=O)N4C3)nc(Br)c12	Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(Br)c12	(6R,8aS)-6-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)hexahydroindolizin-3(2H)-one	(6R,8aS)-6-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)hexahydroindolizin-3(2H)-one;1620675-62-8;(6R,8aS)-6-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;CS-WAA0003;SCHEMBL15878124;NAAAINROMKRIPK-BDAKNGLRSA-N;VPC67562;AKOS037650981;CS-15620;CS-0035385;C13850;(6R,8aS)-6-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)hexahydro indolizin-3(2H)-one;(6R,8aS)-6-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)hexahydroindolizin-3 (2H)-one	349.053822	1.2928699999999995	positive	mcescaf	pluskal_nencka_mce_5001_O11_id
ITFVNZBNOFCOJG-UHFFFAOYSA-N	ITFVNZBNOFCOJG	COc1cccc(CN2CCC(c3nnc(-c4cscc4)o3)CC2)c1	COc1cccc(CN2CCC(c3nnc(-c4cscc4)o3)CC2)c1	1448046-57-8	1448046-57-8;2-(1-(3-methoxybenzyl)piperidin-4-yl)-5-(thiophen-3-yl)-1,3,4-oxadiazole;1-[(3-METHOXYPHENYL)METHYL]-4-[5-(THIOPHEN-3-YL)-1,3,4-OXADIAZOL-2-YL]PIPERIDINE;2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole;AKOS024543854;VU0540697-1;F6246-0554;Row85040	355.135448	3.2344500000000025	positive	mcescaf	pluskal_nencka_mce_5001_O11_id
YKRBPKVMGAIYSF-UHFFFAOYSA-N	YKRBPKVMGAIYSF	CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1	CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1	1421507-64-3	1421507-64-3;ethyl 2-(4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl)acetate;ETHYL 2-[4-(1-METHYL-5-OXO-4-PHENYL-1,2,4-TRIAZOL-3-YL)PIPERIDIN-1-YL]ACETATE;ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetate;AKOS024544222;CCG-310197;VU0540902-1;F6246-3613;Row78020	344.184841	1.96867	positive	mcescaf	pluskal_nencka_mce_5001_O11_id
NSUATCQKUCVTDR-UHFFFAOYSA-N	NSUATCQKUCVTDR	CN(C)CC(Cl)c1ccccc1I	CN(C)CC(Cl)c1ccccc1I	2-chloro-2-(2-iodophenyl)-N,N-dimethylethanamine	2-chloro-2-(2-iodophenyl)-N,N-dimethylethanamine;AA-516/30041037;Row104644	308.978125	3.0779900000000016	missing	mcescaf	pluskal_nencka_mce_5001_O11_id
PFOOBYFYKLPGAP-UHFFFAOYSA-N	PFOOBYFYKLPGAP	Fc1cccc(-c2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)c1	Fc1cccc(-c2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)c1	2-[6-(3-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-1H-indole	2-[6-(3-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-1H-indole;STK631964;AKOS005564102;AO-365/43472853;Row201568	335.064095	2.7375300000000005	positive	mcescaf	pluskal_nencka_mce_5001_O11_id
AIONOLUJZLIMTK-AWEZNQCLSA-N	AIONOLUJZLIMTK	COc1c(O)cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1	COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1	hesperetin	"hesperetin;520-33-2;Hesperitin;3',5,7-Trihydroxy-4'-methoxyflavanone;(-)-hesperetin;(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one;YSO2;5,7,3'-Trihydroxy-4'-methoxyflavanone;Cyanidanon 4'-methyl ether 1626;41001-90-5;NSC 57654;Prestwick_908;(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(-)-(S)-hesperetin;NSC-57654;4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-;Eriodictyol 4'-monomethyl ether;CHEBI:28230;Q9Q3D557F1;(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one;(2S)-hesperetin;(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one;(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one;(+-)-Hesperetin;MFCD00075646;(+/-)-Hesperetin;(2s)-5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dihydro-4h-1-Benzopyran-4-One;EINECS 208-290-2;Hesperitine;UNII-Q9Q3D557F1;4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-;(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one (Hesperetin);6JP;TNP00238;(S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone;4'-Methoxy-3',5,7-trihydroxyflavanone;Spectrum_000181;HESPERETIN [MI];Prestwick0_000124;Prestwick1_000124;Prestwick2_000124;Prestwick3_000124;Spectrum2_001793;Spectrum3_001104;Spectrum4_001935;Spectrum5_000683;HESPERETIN [FHFI];HESPERETIN [INCI];5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone;Oprea1_828704;SCHEMBL39833;BSPBio_000168;BSPBio_002808;KBioGR_002311;KBioSS_000661;SPECTRUM310012;Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN);MLS002154205;BIDD:ER0512;DivK1c_001039;SPBio_001745;SPBio_002107;BPBio1_000186;CHEMBL399121;DTXSID4022319;FEMA NO. 4313;BCBcMAP01_000087;BDBM23418;GTPL10953;HMS503O19;KBio1_001039;KBio2_000661;KBio2_003229;KBio2_005797;KBio3_002028;NINDS_001039;HMS1568I10;HMS2095I10;HMS2230M09;HMS3649H22;HMS3884N11;NP-13;(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one;BCP28273;HY-N0168;BBL104011;CCG-38441;LMPK12140003;s2308;STL557824;AKOS016339567;AC-7970;DB01094;KS-5307;SDCCGMLS-0066605.P001;IDI1_001039;SMP1_000148;NCGC00016482-01;NCGC00016482-02;NCGC00016482-03;NCGC00016482-04;NCGC00142415-01;NCGC00142415-02;5,7, 3'-Trihydroxy-4'-methoxyflavanone;CAS-520-33-2;SMR001233491;Flavanone, 3',5,7-trihydroxy-4'-methoxy-;H0721;""Hesperitin; Hesperin; YSO2; Prestwick_908"";SW197026-2;C01709;H10029;A828900;Discontinued. Please see H289480 or H289501;Q411310;SR-01000946723;SR-01000946723-1;BRD-K30553453-001-05-8;BRD-K30553453-001-08-2;Flavanone, 3',5, 7-trihydroxy-4'-methoxy- (VAN);Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) (8CI);""(S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one;Hesperetin"";(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one;2,3-DIHYDRO-5,7-DIHYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-"	302.079038	0.0970299999999999	negative	mcescaf	pluskal_nencka_mce_5001_O11_id
HFWRIABUPQZTEU-UHFFFAOYSA-N	HFWRIABUPQZTEU	CC(=O)OC12CC(C)(C)CC(C)(CC3=C1C(=O)CC(C)(C)C3)C2	CC(=O)OC12CC(C)(C)CC(C)(CC3=C1C(=O)CC(C)(C)C3)C2	5,5,9,11,11-pentamethyl-3-oxotricyclo[7.3.1.0~2,7~]tridec-2(7)-en-1-yl acetate	5,5,9,11,11-pentamethyl-3-oxotricyclo[7.3.1.0~2,7~]tridec-2(7)-en-1-yl acetate;Oprea1_421912;AE-484/32877001;(5,5,9,11,11-pentamethyl-3-oxo-1-tricyclo[7.3.1.02,7]tridec-2(7)-enyl) acetate;Row105787	318.219495	4.5941000000000045	missing	mcescaf	pluskal_nencka_mce_5001_O12_id
IAFNAEGXTKTGHN-UHFFFAOYSA-N	IAFNAEGXTKTGHN	O=C(Nc1cc(NC(=O)C2CC2)ncc1)c1c(Cl)cccc1Cl	O=C(Nc1cc(NC(=O)C2CC2)ncc1)c1c(Cl)cccc1Cl	1258292-64-6	"1258292-64-6;2,6-Dichloro-N-(2-(cyclopropanecarboxamido)pyridin-4-yl)benzamide;GDC-046;GDC046;2,6-Dichloro-N-{2-[(Cyclopropylcarbonyl)amino]pyridin-4-Yl}benzamide;CHEMBL2387224;2,6-dichloro-N-[2-(cyclopropanecarbonylamino)pyridin-4-yl]benzamide;4gih;4gmy;0X5;SCHEMBL3515230;""GDC-046;GDC 046"";BCP20670;EX-A3644;BDBM50434821;AKOS037643414;NCGC00387038-01;AS-16331;HY-120469;CS-0078112;E75195;A899057;Q27451503"	349.038482	3.1732700000000005	both	mcescaf	pluskal_nencka_mce_5001_O12_id
OSSHXRHMPSMKNG-UHFFFAOYSA-N	OSSHXRHMPSMKNG	Cc1ccccc1OCC(=O)N1CCC(CN2CCN(C)CC2C)CC1	Cc1ccccc1OCC(=O)N1CCC(CN2CCN(C)CC2C)CC1	1421468-60-1	1421468-60-1;1-(4-((2,4-dimethylpiperazin-1-yl)methyl)piperidin-1-yl)-2-(o-tolyloxy)ethanone;1-{4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl}-2-(2-methylphenoxy)ethan-1-one;AKOS024532184;VU0532098-1;F6110-1932;1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(2-methylphenoxy)ethanone;Row66380	359.257277	1.7312000000000003	positive	mcescaf	pluskal_nencka_mce_5001_O12_id
QGNBQQQXCYLKEF-CVKSISIWSA-N	QGNBQQQXCYLKEF	Cn1c(=O)n(C)c2c1ccc(C=Nc1c(C(=O)NC3CCCCC3)c3c(CCCC3)s1)c2	Cn1c(=O)n(C)c2c1ccc(/C=N/c1c(C(=O)NC3CCCCC3)c3c(CCCC3)s1)c2	N-cyclohexyl-2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide	N-cyclohexyl-2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;AM-879/15326020;STK899474;AKOS002340969;N-cyclohexyl-2-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;N-cyclohexyl-2-{[(E)-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;N~3~-CYCLOHEXYL-2-{[(E)-1-(1,3-DIMETHYL-2-OXO-2,3-DIHYDRO-1H-1,3-BENZIMIDAZOL-5-YL)METHYLIDENE]AMINO}-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE;Row164894	450.208947	4.502420000000004	missing	mcescaf	pluskal_nencka_mce_5001_O12_id
FJUKBDRJUMGMMY-LBPRGKRZSA-N	FJUKBDRJUMGMMY	CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2CC1C	CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C	(S)-1-(4-Bromophenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-3H-benzo[d][1,2]diazepine-3-carboxamide	(S)-1-(4-Bromophenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-3H-benzo[d][1,2]diazepine-3-carboxamide;1564271-35-7;SCHEMBL16913167;CS-0094064;E81142;(4S)-1-(4-Bromophenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide	431.084454	2.7157500000000008	positive	mcescaf	pluskal_nencka_mce_5001_O12_id
GVYFCWVBYINXJW-UHFFFAOYSA-N	GVYFCWVBYINXJW	COc1cc(C2NCCC3(OCCO3)C2(C)C)cc(OC)c1OC	COc1cc(C2NCCC3(OCCO3)C2(C)C)cc(OC)c1OC	6,6-dimethyl-7-(3,4,5-trimethoxyphenyl)-1,4-dioxa-8-azaspiro[4.5]decane	6,6-dimethyl-7-(3,4,5-trimethoxyphenyl)-1,4-dioxa-8-azaspiro[4.5]decane;AR-432/42804277;CHEMBL1617595;Row232850	337.188923	1.07416	positive	mcescaf	pluskal_nencka_mce_5001_O12_id
YXTWBBYNKMPKAP-UHFFFAOYSA-N	YXTWBBYNKMPKAP	CCOc1c(Cl)cc(CNCc2ccc(C(=O)O)cc2)cc1	CCOc1c(Cl)cc(CNCc2ccc(C(=O)O)cc2)cc1	4-{[(3-chloro-4-ethoxybenzyl)amino]methyl}benzoic acid	4-{[(3-chloro-4-ethoxybenzyl)amino]methyl}benzoic acid;STK512181;AKOS001480938;AN-465/43422166;4-[[(3-chloro-4-ethoxyphenyl)methylamino]methyl]benzoic acid;Row182384	319.097521	3.1001600000000007	both	mcescaf	pluskal_nencka_mce_5001_O12_id
OEXCGISTRNEMNC-UHFFFAOYSA-N	OEXCGISTRNEMNC	CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC	CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC	2-[(5-chloro-2-ethoxy-3-methoxybenzyl)amino]-1-phenylethanol	2-[(5-chloro-2-ethoxy-3-methoxybenzyl)amino]-1-phenylethanol;STK512187;AKOS001480959;AN-465/43422169;2-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]-1-phenylethanol;Row182387	335.128821	2.5362600000000004	positive	mcescaf	pluskal_nencka_mce_5001_O12_id
WDQZQPCYVLHWRA-UHFFFAOYSA-N	WDQZQPCYVLHWRA	COc1c(N)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	COc1c(N)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	761440-75-9	"761440-75-9;2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline;2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)benzenamine;Benzenamine, 2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]-;MFCD12827955;2-Methoxy-4-[4-(4-methyl-piperazin-1-yl)-piperidin-1-yl]-phenylamine;SCHEMBL517468;AMY4705;DTXSID70672152;WDQZQPCYVLHWRA-UHFFFAOYSA-N;BCP00171;CS-M0379;AKOS015851840;SB17989;AC-29965;DS-12903;SY102207;FT-0649446;2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidyl]aniline;2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline, AldrichCPR;""2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)benzenamine;2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline"""	304.226312	0.2699700000000009	positive	mcescaf	pluskal_nencka_mce_5001_O13_id
QHHOJYBMAQHTTB-UHFFFAOYSA-N	QHHOJYBMAQHTTB	Ic1nn(C2CCCCO2)c2c1nccc2	Ic1nn(C2CCCCO2)c2c1nccc2	1562995-68-9	1562995-68-9;3-iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[4,3-b]pyridine;1H-Pyrazolo[4,3-b]pyridine, 3-iodo-1-(tetrahydro-2H-pyran-2-yl)-;3-iodo-1-(oxan-2-yl)pyrazolo[4,3-b]pyridine;SCHEMBL15571657;QHHOJYBMAQHTTB-UHFFFAOYSA-N;CS-M3689;AKOS037650648;CS-15120;C13074	329.00251	2.3065800000000003	positive	mcescaf	pluskal_nencka_mce_5001_O13_id
NIGFVSJQARITLT-HXUWFJFHSA-N	NIGFVSJQARITLT	O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)Oc1ccccc1	O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)Oc1ccccc1	2135871-21-3	2135871-21-3;(R)-phenyl (5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)carbamate;C3S385JD7Q;phenyl (R)-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)carbamate;(R)-Phenyl (5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazol;(R)-Phenyl (5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)carbamate;Carbamic acid, N-(5-((2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-, phenyl ester;Carbamic acid, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-, phenyl ester;Phenyl (5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)carbamate, (R)-;Phenyl (5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)carbamate, (R)-;Phenyl N-(5-((2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)carbamate;Phenyl N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;UNII-C3S385JD7Q;SCHEMBL17754135;C23H19F2N5O2;NIGFVSJQARITLT-HXUWFJFHSA-N;CS-M3735;D77516	435.150681	3.4673500000000024	positive	mcescaf	pluskal_nencka_mce_5001_O13_id
AHDMXNQQAYOPPT-UHFFFAOYSA-N	AHDMXNQQAYOPPT	CN1CCN(Cc2c3CCCc3c(CN3CCN(C)CC3)c3c2CCC3)CC1	CN1CCN(Cc2c3CCCc3c(CN3CCN(C)CC3)c3c2CCC3)CC1	1-methyl-4-({8-[(4-methyl-1-piperazinyl)methyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl}methyl)piperazine	1-methyl-4-({8-[(4-methyl-1-piperazinyl)methyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl}methyl)piperazine;Oprea1_270401;AE-641/30115011;CHEMBL459515;AKOS005065652;1-methyl-4-[[8-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]piperazine;Row107118	382.309647	1.830540000000001	positive	mcescaf	pluskal_nencka_mce_5001_O13_id
IMOZEMNVLZVGJZ-UHFFFAOYSA-N	IMOZEMNVLZVGJZ	CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1	CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1	253168-86-4	253168-86-4;Apremilast, (+/-)-;N-(2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide;Apremilast (+/-)-form [MI];N5UK68MGDZ;N-[2-[1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]acetamide;CHEMBL475165;Acetamide, N-(2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)-;(+/-)-apremilast;UNII-N5UK68MGDZ;MFCD18782607;n-(2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-2,3-dihydro-1,3-dioxo-1h-isoindol-4-yl)acetamide;SCHEMBL302671;IMOZEMNVLZVGJZ-UHFFFAOYSA-N;HMS3653D04;BDBM50603812;AKOS026750626;SB16492;2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1,3-dione;NCGC00389674-01;(+)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1,3-dione;CS-15200;SY046906;CS-0009722;FT-0700081;C13157;Q27284588;2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetamidoisoindoline-1,3-dione;2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1.3-dione;2-[1-(3-Ethoxy4-Methoxyphenyl)-2-Methylsulfonylethyl]-4-Acetylaminoisoindoline-1,3-Dione;N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;(S)-4-Acetylamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]isoindoline-1,3-dione	460.130422	0.9646400000000008	both	mcescaf	pluskal_nencka_mce_5001_O13_id
CLYRZJAABZHVCR-UHFFFAOYSA-N	CLYRZJAABZHVCR	Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1	Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1	2034500-34-8	2034500-34-8;4-((1-((1-methyl-1H-imidazol-4-yl)sulfonyl)piperidin-3-yl)oxy)pyridine;4-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}oxy)pyridine;AKOS032457929;F6480-1123;4-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridine;Row67164	322.109961	0.4767799999999995	positive	mcescaf	pluskal_nencka_mce_5001_O13_id
HILPUJGAZFYSKO-UHFFFAOYSA-N	HILPUJGAZFYSKO	c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12	c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12	AKOS025244156	AKOS025244156;AQ-086/43492840;3-{[2-(9H-[1,2,4]triazolo[4,3-a]benzimidazol-3-ylsulfanyl)ethyl]sulfanyl}-9H-[1,2,4]triazolo[4,3-a]benzimidazole;Row229196	406.078284	2.1177199999999994	both	mcescaf	pluskal_nencka_mce_5001_O13_id
IIVYPXDZSMMASQ-UDWIEESQSA-N	IIVYPXDZSMMASQ	Cc1c(C#N)c2nc3ccccc3n2c(N=CN2CCOCC2)c1	Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1	3-methyl-1-[(4-morpholinylmethylene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile	3-methyl-1-[(4-morpholinylmethylene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile;AO-476/40672264;3-methyl-1-[(E)-morpholin-4-ylmethylideneamino]pyrido[1,2-a]benzimidazole-4-carbonitrile;Row203683	319.14331	1.52694	both	mcescaf	pluskal_nencka_mce_5001_O13_id
FCUOACZLFYZGMV-UHFFFAOYSA-N	FCUOACZLFYZGMV	Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21	Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21	Row203648	Row203648	388.120322	3.780280000000004	both	mcescaf	pluskal_nencka_mce_5001_O14_id
BFFLMQVGWQTMLW-KOJZRSEWSA-N	BFFLMQVGWQTMLW	CN(C)c1ccc(C=NNC(=O)C2CC2C(=O)NN=Cc2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1	AKOS000505942	AKOS000505942;AKOS030483294;1-N,2-N-bis[(E)-[4-(dimethylamino)phenyl]methylideneamino]cyclopropane-1,2-dicarboxamide;Row108724	420.227374	1.1844600000000016	both	mcescaf	pluskal_nencka_mce_5001_O14_id
PVGUALRIXCBDMK-UHFFFAOYSA-N	PVGUALRIXCBDMK	Cc1nccc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)n1	Cc1nccc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)n1	2097918-19-7	2097918-19-7;4-{[1-(2-benzoylbenzoyl)piperidin-4-yl]oxy}-2-methylpyrimidine;(2-benzoylphenyl)(4-((2-methylpyrimidin-4-yl)oxy)piperidin-1-yl)methanone;AKOS032465425;F6479-5801;[2-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]phenyl]-phenylmethanone;Row84836	401.173942	3.0183700000000018	positive	mcescaf	pluskal_nencka_mce_5001_O14_id
PTRZTCPJOUBLCA-UHFFFAOYSA-N	PTRZTCPJOUBLCA	CS(=O)(=O)N1CCC(c2nnc3sc(-c4cc5c(cc4)OCCO5)nn23)CC1	CS(=O)(=O)N1CCC(c2nnc3sc(-c4cc5c(cc4)OCCO5)nn23)CC1	STL506770	STL506770;AKOS037488730;AO-365/43505997;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(methylsulfonyl)-4-piperidinyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(methylsulfonyl)piperidin-4-yl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;Row202621	421.087846	0.1892400000000003	missing	mcescaf	pluskal_nencka_mce_5001_O14_id
UDGSJIUMJGGUMU-UHFFFAOYSA-N	UDGSJIUMJGGUMU	COc1ccc(C(=O)N2N=C3CCCCCC3C2(O)C(F)(F)F)cc1	COc1ccc(C(=O)N2N=C3CCCCCC3C2(O)C(F)(F)F)cc1	[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl](4-methoxyphenyl)methanone	[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl](4-methoxyphenyl)methanone;STK794748;AKOS000550318;AKOS022012764;[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-methoxyphenyl)methanone;AG-205/12010062;SR-01000310775;SR-01000310775-1;2-(4-methoxybenzoyl)-3-(trifluoromethyl)-2,3,3a,4,5,6,7,8-octahydrocyclohepta[c]pyrazol-3-ol;2-(4-METHOXYBENZOYL)-3-(TRIFLUOROMETHYL)-2H,3H,3AH,4H,5H,6H,7H,8H-CYCLOHEPTA[C]PYRAZOL-3-OL;Row115511	356.134777	2.821080000000001	missing	mcescaf	pluskal_nencka_mce_5001_O14_id
BIBCFJPSRKWZKY-UHFFFAOYSA-N	BIBCFJPSRKWZKY	CC(C)n1c(N2CC3CN(C(=O)Cn4ncccc4=O)CC3C2)nc2ccccc21	CC(C)n1c(N2CC3CN(C(=O)Cn4ncccc4=O)CC3C2)nc2ccccc21	2-(2-oxo-2-{5-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}ethyl)-2,3-dihydropyridazin-3-one	2-(2-oxo-2-{5-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}ethyl)-2,3-dihydropyridazin-3-one;2549016-38-6;AKOS040728479;F6783-6594;Row72531	406.211724	1.8595599999999992	positive	mcescaf	pluskal_nencka_mce_5001_O14_id
NVXQWEDMPXYSBV-UHFFFAOYSA-N	NVXQWEDMPXYSBV	COC1CCN(c2ccc(C(=O)NCCn3cccc3)cc2)C1	COC1CCN(c2ccc(C(=O)NCCn3cccc3)cc2)C1	N-(2-(1H-pyrrol-1-yl)ethyl)-4-(3-methoxypyrrolidin-1-yl)benzamide	N-(2-(1H-pyrrol-1-yl)ethyl)-4-(3-methoxypyrrolidin-1-yl)benzamide;AKOS026688154;F6443-1047;4-(3-methoxypyrrolidin-1-yl)-N-(2-pyrrol-1-ylethyl)benzamide;2034247-03-3;Row66384	313.179027	1.7078799999999992	positive	mcescaf	pluskal_nencka_mce_5001_O14_id
NKCYMPPODMSKJR-UHFFFAOYSA-N	NKCYMPPODMSKJR	CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O	CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O	1787917-32-1	1787917-32-1;N-(2-(4-cyclopropyl-5-oxo-3-(pyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-2-phenoxypropanamide;N-{2-[4-cyclopropyl-5-oxo-3-(pyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}-2-phenoxypropanamide;AKOS024543765;F6245-7521;N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-phenoxypropanamide;Row71829	393.18009	2.08286	both	mcescaf	pluskal_nencka_mce_5001_O14_id
MDHDYQOUVRWAJV-UHFFFAOYSA-N	MDHDYQOUVRWAJV	O=C(c1csc(-c2nccnc2)n1)N1CCCc2ccccc21	O=C(c1csc(-c2nccnc2)n1)N1CCCc2ccccc21	1235180-46-7	1235180-46-7;(3,4-dihydroquinolin-1(2H)-yl)(2-(pyrazin-2-yl)thiazol-4-yl)methanone;1-[2-(pyrazin-2-yl)-1,3-thiazole-4-carbonyl]-1,2,3,4-tetrahydroquinoline;AKOS024520034;VU0521816-1;SR-01000925070;SR-01000925070-1;F5828-0234;3,4-dihydro-2H-quinolin-1-yl-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone;Row76780	322.088832	2.3230500000000003	positive	mcescaf	pluskal_nencka_mce_5001_O15_id
CBTJCYRGMYNXKS-UHFFFAOYSA-N	CBTJCYRGMYNXKS	CSc1c(C#N)c(=O)oc2c1CCc1nn(-c3ccccc3)cc1-2	CSc1c(C#N)c(=O)oc2c1CCc1nn(-c3ccccc3)cc1-2	AT-417/43503993	AT-417/43503993;4-(methylsulfanyl)-2-oxo-8-phenyl-2,5,6,8-tetrahydropyrano[2,3-e]indazole-3-carbonitrile;Row239236	335.072848	3.2424000000000017	positive	mcescaf	pluskal_nencka_mce_5001_O15_id
MQZDXMLMLFLGNV-UHFFFAOYSA-N	MQZDXMLMLFLGNV	COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1	COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1	N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide	N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide;STK397778;AKOS000448821;AP-970/42782850;N-(1-benzofuran-2-ylcarbonyl)-N'-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)thiourea;Row225973	417.000861	3.0767300000000013	both	mcescaf	pluskal_nencka_mce_5001_O15_id
NJTPDXHAQWFPIG-UHFFFAOYSA-N	NJTPDXHAQWFPIG	Cn1nnnc1Sc1c(C(=O)Oc2ccc(F)cc2)cccn1	Cn1nnnc1Sc1c(C(=O)Oc2ccc(F)cc2)cccn1	4-fluorophenyl 2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]nicotinate	4-fluorophenyl 2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]nicotinate;Oprea1_201348;AI-204/34841063;(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carboxylate;Row139390	331.053924	1.38146	positive	mcescaf	pluskal_nencka_mce_5001_O15_id
OKNJTFQGVXJHLX-UHFFFAOYSA-N	OKNJTFQGVXJHLX	CCOC(=O)c1c(N)n(-c2nnc(C)c3c(C)n(-c4ccccc4F)nc23)nc1	CCOC(=O)c1c(N)n(-c2nnc(C)c3c(C)n(-c4ccccc4F)nc23)nc1	ethyl 5-amino-1-[2-(2-fluorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl]-1H-pyrazole-4-carboxylate	ethyl 5-amino-1-[2-(2-fluorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl]-1H-pyrazole-4-carboxylate;ethyl 5-amino-1-[2-(2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate;AO-476/43250035;Row204158	395.150601	1.16286	positive	mcescaf	pluskal_nencka_mce_5001_O15_id
DXCCWGIHSLGKPX-UHFFFAOYSA-N	DXCCWGIHSLGKPX	Cc1c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n2c(c1C#N)[nH]c1ccccc12	Cc1c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n2c(c1C#N)[nH]c1ccccc12	Oprea1_320550	Oprea1_320550;Oprea1_563775;Oprea1_845522;STL431896;STL507554;ZINC00837593;AKOS000447354;AKOS037489355;(2Z)-2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile;AN-465/14204128;2-{(E)-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino]methyl}-1-hydroxy-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;2-{(E)-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino]methyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile;2-{[(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)IMINO]METHYL}-1-HYDROXY-3-METHYLPYRIDO[1,2-A][1,3]BENZIMIDAZOL-4-YL CYANIDE;2-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino]methyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile;Row176802	436.164774	3.877010000000002	missing	mcescaf	pluskal_nencka_mce_5001_O15_id
IHGVAVLSTPCCJP-UHFFFAOYSA-N	IHGVAVLSTPCCJP	Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(N)n1	Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(N)n1	1357476-69-7	1357476-69-7;4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-amine;4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-amine;2-Thiazolamine, 4-methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-;SCHEMBL15801542;IHGVAVLSTPCCJP-UHFFFAOYSA-N;CS-M2697;MFCD22575085;AKOS027422328;CS-14639;C12610;2-ThiazolaMine,4-Methyl-5-[2-(2,2,2-trifluoro-1,1-diMethylethyl)-4-pyridinyl]-	301.086053	3.06557	positive	mcescaf	pluskal_nencka_mce_5001_O15_id
BMQJDKFGXQHBRY-UHFFFAOYSA-N	BMQJDKFGXQHBRY	Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1	Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1	1-(4-chlorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-1,4-dihydropyridazine-3-carboxamide	1-(4-chlorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-1,4-dihydropyridazine-3-carboxamide;895827-92-6;1-(4-chlorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxopyridazine-3-carboxamide;STK853428;STL009780;AKOS001517836;AKOS005630288;CCG-149299;1-(4-chlorophenyl)-N-[(2Z)-5-methyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxo-1,4-dihydropyridazine-3-carboxamide;Row192417	347.024373	2.51797	both	mcescaf	pluskal_nencka_mce_5001_O15_id
BDNGXZFDPYOICT-UHFFFAOYSA-N	BDNGXZFDPYOICT	COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12	COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12	AKOS024566060	AKOS024566060;F6444-1888;methyl 1-(2-(1H-indol-3-yl)acetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate;Row93609	396.148535	2.1254599999999995	both	mcescaf	pluskal_nencka_mce_5001_O16_id
FAJNLGQVXMFMIJ-UHFFFAOYSA-N	FAJNLGQVXMFMIJ	CCOC(=O)c1cn(CC2CCOCC2)c2c(c(Cl)cc(Cl)c2)c1=O	CCOC(=O)c1cn(CC2CCOCC2)c2c(c(Cl)cc(Cl)c2)c1=O	ethyl 5,7-dichloro-1-[(oxan-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate	ethyl 5,7-dichloro-1-[(oxan-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate;2640947-78-8;AKOS040727802;F6782-4544;Row79501	383.069113	4.328360000000004	positive	mcescaf	pluskal_nencka_mce_5001_O16_id
WXIABESEKMWWGB-UHFFFAOYSA-N	WXIABESEKMWWGB	COc1cc2c(cc1)nc(N(CCn1cccn1)C(=O)COc1ccccc1OC)s2	COc1cc2c(cc1)nc(N(CCn1cccn1)C(=O)COc1ccccc1OC)s2	1171329-13-7	1171329-13-7;N-(2-(1H-pyrazol-1-yl)ethyl)-N-(6-methoxybenzo[d]thiazol-2-yl)-2-(2-methoxyphenoxy)acetamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide;AKOS024514071;VU0647640-1;SR-01000923479;SR-01000923479-1;F5581-0490;N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide;Row101856	438.136176	1.4259399999999998	positive	mcescaf	pluskal_nencka_mce_5001_O16_id
JPGYWEDVFQHAFR-UHFFFAOYSA-N	JPGYWEDVFQHAFR	CCN(CCO)Cc1csc2c1cccc2Br	CCN(CCO)Cc1csc2c1cccc2Br	2-[[(7-bromo-1-benzothien-3-yl)methyl](ethyl)amino]ethanol	2-[[(7-bromo-1-benzothien-3-yl)methyl](ethyl)amino]ethanol;Oprea1_859851;AA-516/30012001;CHEMBL1907402;2-[(7-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol;Row104619	313.013597	2.994870000000001	positive	mcescaf	pluskal_nencka_mce_5001_O16_id
KRVKGOYWYZQPIV-UHFFFAOYSA-N	KRVKGOYWYZQPIV	CCOC(=O)C1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1	CCOC(=O)C1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1	ethyl 2-methyl-5-oxo-1-phenyl-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]pyrrole-2-carboxylate	ethyl 2-methyl-5-oxo-1-phenyl-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]pyrrole-2-carboxylate;473566-24-4;ethyl 2-methyl-5-oxo-1-phenyl-4-{[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]amino}-2,5-dihydro-1H-pyrrole-2-carboxylate;CBMicro_033095;SCHEMBL709774;STL335490;AKOS001994070;AKOS022107841;CCG-176202;BIM-0033004.P001;AB00104135-01;Row113892	498.103162	2.35846	both	mcescaf	pluskal_nencka_mce_5001_O16_id
XIYSVRWALMBTGT-UHFFFAOYSA-N	XIYSVRWALMBTGT	CC(C(=O)Nc1nc2c(CCCC2)s1)n1nc(-c2ccc(F)cc2)ccc1=O	CC(C(=O)Nc1nc2c(CCCC2)s1)n1nc(-c2ccc(F)cc2)ccc1=O	1226442-18-7	1226442-18-7;2-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;AKOS024516545;VU0649701-1;F5652-2636;2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)-N-(4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)propanamide;Row71264	398.121275	3.6142400000000015	missing	mcescaf	pluskal_nencka_mce_5001_O16_id
ZVCXINNSQOBKSS-UHFFFAOYSA-N	ZVCXINNSQOBKSS	CCOc1c(CNCC2CCCO2)cc(Br)cc1OC	CCOc1c(CNCC2CCCO2)cc(Br)cc1OC	N-(5-bromo-2-ethoxy-3-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)amine	N-(5-bromo-2-ethoxy-3-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)amine;STK512116;AKOS001480987;AN-465/43422123;N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;1-(5-bromo-2-ethoxy-3-methoxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine;Row182354	343.078306	2.1454699999999995	positive	mcescaf	pluskal_nencka_mce_5001_O16_id
CYDZMDOLVUBPNL-UHFFFAOYSA-N	CYDZMDOLVUBPNL	CC(=O)OC1N=C(c2ccccc2Cl)c2c(ccc(Cl)c2)NC1=O	CC(=O)OC1N=C(c2ccccc2Cl)c2c(ccc(Cl)c2)NC1=O	Lorazepam acetate	Lorazepam acetate;2848-96-6;[7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate;Y4HA6DWZ18;3-(acetyloxy)-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-2h-1,4-benzodiazepin-2-one;2H-1,4-Benzodiazepin-2-one, 3-(acetyloxy)-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-;7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2-oxo-2H-1,4-benzodiazepin-3-yl acetate;(3RS)-7-Chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-ylAcetate (Lorazepam Acetate);UNII-Y4HA6DWZ18;EINECS 220-653-7;Oprea1_469957;CHEMBL507764;SCHEMBL6527459;DTXSID00951169;ZINC00726136;LORAZEPAM ACETATE, (+/-)-;3-Acetyloxy-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one;LORAZEPAM IMPURITY B [EP IMPURITY];RO-7-8407;FT-0634517;A819474;AE-641/11700483;Q27294252;7-Chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl acetate;(E)-7-chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl acetate;7-chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate;acetic acid [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] ester;(3RS)-7-CHLORO-5-(2-CHLOROPHENYL)-2-OXO-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-3-YL ACETATE;2H-1,4-BENZODIAZEPIN-2-ONE, 7-CHLORO-5-(O-CHLOROPHENYL)-1,3-DIHYDRO-3-HYDROXY-, ACETATE;Lorazepam Acetate ((3RS)-7-Chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl Acetate);Lorazepam Acetate ((3RS)-7-Chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl Acetate) 0.1 mg/ml in Acetonitrile;Row106837	362.022498	3.1820700000000013	both	mcescaf	pluskal_nencka_mce_5001_O16_id
FIIJMKHUYCMHQP-UHFFFAOYSA-N	FIIJMKHUYCMHQP	O=C(c1ccccc1)c1c(NC(=O)C2CCCO2)ccc(Cl)c1	O=C(c1ccccc1)c1c(NC(=O)C2CCCO2)ccc(Cl)c1	N-(2-benzoyl-4-chlorophenyl)oxolane-2-carboxamide	N-(2-benzoyl-4-chlorophenyl)oxolane-2-carboxamide;N-(2-benzoyl-4-chlorophenyl)tetrahydro-2-furancarboxamide;N-[4-chloro-2-(phenylcarbonyl)phenyl]tetrahydrofuran-2-carboxamide;STK135446;AKOS000652245;AKOS022086057;AN-652/42218693;Row186018	329.081871	3.1984700000000013	positive	mcescaf	pluskal_nencka_mce_5001_O17_id
PEYUIKBAABKQKQ-AFHBHXEDSA-N	PEYUIKBAABKQKQ	c1cc2c(cc1C1OCC3C(c4cc5c(cc4)OCO5)OCC13)OCO2	c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1cc3c(cc1)OCO3)OCO2	sesamin	sesamin;607-80-7;Fagarol;Sezamin;(+)-Sesamin;Asarinin;D-(+)-Sesamin;d-Sesamin;Episesamin;(+/-)-Sesamin;Sesamin dl-form [MI];Sesamin, (+/-)-;pseudocubebin;(+)-Segamin;CHEBI:66470;FY3S29JVC9;S7946O4P76;81602-22-4;PSEUDO CUBEBIN;1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4-(methylenedioxy)phenyl)-, (1S,3aR,4S,6aR)-;1,3-Benzodioxole, 5,5'-((1R,3as,4R,6as)-tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, rel-;5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole;l-sesamin;AI3-00811;5-[(3S,3aR,6S,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole;SMR000445559;SR-01000777562;NSC 36403;UNII-FY3S29JVC9;Fsesamin;NSC-36403;UNII-S7946O4P76;Sesamin (Fagarol);Sesamin - Fagarol;Sesamin,(S);Rel-(7S,7'S8R,8'R)-Sesamin;MFCD00216134;SESAMIN [MI];SESAMIN [WHO-DD];Sesamin, analytical standard;SCHEMBL94517;SESAMIN D-FORM [MI];MLS000728578;MLS002473316;CHEMBL252915;Sesamin, >=95%, crystalline;Sesamin, >=98% (HPLC);ACon0_000323;ACon1_002421;GTPL11372;DTXSID301030528;HMS2232F11;HY-N0121;BDBM50542904;s2392;AKOS022168195;CCG-268081;dioxol-5-yl)hexahydrofuro[3,4-c]furan;NCGC00169864-01;NCGC00169864-02;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-(+/-)-;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1S-(1alpha,3a alpha,4alpha,6a alpha))-;1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, (1S,3aR,4S,6aR)-;AS-13527;REL-(7S,7'S,8R,8'R)-SESAMIN;CS-0007831;(1S,3aR,4S,6aR)-1,4-di(benzo[d][1,3];A832882;Q-100697;Q3511416;SR-01000777562-3;SR-01000777562-4;(1S,3aR,4S,6aR)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan;(1S,3aR,4S,6aR)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan;5,5'-(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxol);5,5'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxole);5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-1,3-BENZODIOXOLE;TETRAHYDRO-1,4-BIS(3,4-(METHYLENEDIOXY)PHENYL)-1H,3H-FURO(3,4-C)FURAN;1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-;1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-(+/-)-;1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1S-(1.ALPHA.,3A .ALPHA.,4.ALPHA.,6A .ALPHA.))-	354.110338	1.2601399999999998	missing	mcescaf	pluskal_nencka_mce_5001_O17_id
XQWDVRZOQNAAMT-UHFFFAOYSA-N	XQWDVRZOQNAAMT	CN(c1c(C(F)(F)F)cccn1)C1CCCN(CCn2cccn2)C1	CN(c1c(C(F)(F)F)cccn1)C1CCCN(CCn2cccn2)C1	N-methyl-N-{1-[2-(1H-pyrazol-1-yl)ethyl]piperidin-3-yl}-3-(trifluoromethyl)pyridin-2-amine	N-methyl-N-{1-[2-(1H-pyrazol-1-yl)ethyl]piperidin-3-yl}-3-(trifluoromethyl)pyridin-2-amine;2640966-37-4;AKOS040715410;F6676-4908;Row94860	353.18273	2.4623800000000005	positive	mcescaf	pluskal_nencka_mce_5001_O17_id
XYJODUBPWNZLML-UHFFFAOYSA-N	XYJODUBPWNZLML	CCN1c2c(ccc(N)c2)-c2c(cc(N)cc2)C1c1ccccc1	CCN1c2c(ccc(N)c2)-c2c(cc(N)cc2)C1c1ccccc1	Dihydroethidium	"Dihydroethidium;104821-25-2;Hydroethidine;5-ethyl-6-phenyl-5,6-dihydrophenanthridine-3,8-diamine;PD-MY 003;5-ethyl-5,6-dihydro-6-phenyl-3,8-phenanthridinediamine;5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine;3pm1;Dihydroethidium, >=95%;""Hydroethidine;PD-MY 003"";SCHEMBL79004;3,8-Phenanthridinediamine, 5-ethyl-5,6-dihydro-6-phenyl-;DTXSID90909235;EX-A907;3v78;BCP15712;HY-D0079;MFCD00077335;s6792;AKOS015915966;CS-3523;Dihydroethidium - CAS 38483-26-0;AC-35251;LS-14868;FT-0624954;FT-0716058;F11474;METHYL2-BENZYL-2-CYANO-3-PHENYLPROPANOATE;J-100119;Q3027884;""PD-MY 003; PD-MY-003; PD-MY003; Hydroethidine"";3,8-Phenanthridinediamine, 5-ethyl-5,6-dihydro-6-phenyl-, (+-)-;Dihydroethidium, BioReagent, suitable for fluorescence, >=95% (HPCE);2,7-Diamino-10-ethyl-9-phenyl-9,10-dihydrophenanthridine, 3,8-Diamino-5,6-dihydro-5-ethyl-6-phenylphenanthridine"	315.173548	2.8160300000000005	missing	mcescaf	pluskal_nencka_mce_5001_O17_id
CLHZBEDOXHRUHG-UHFFFAOYSA-N	CLHZBEDOXHRUHG	COc1c(OC)cc(C(C)NC(=O)c2ccco2)c(Br)c1	COc1c(OC)cc(C(C)NC(=O)c2ccco2)c(Br)c1	AN-153/40889058	AN-153/40889058;N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-furamide;Row165866	353.02627	2.5160600000000004	missing	mcescaf	pluskal_nencka_mce_5001_O17_id
VWPOSFSPZNDTMJ-UCWKZMIHSA-N	VWPOSFSPZNDTMJ	CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2	CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2	nadolol	"nadolol;Corgard;Solgol;42200-33-9;(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol;SQ-11725;Anabet;Nadololum [INN-Latin];(2R,3S)-5-(3-(tert-Butylamino)-2-hydroxypropoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol;Corgaretic;Nadic;SQ 11725;Corgard (TN);Nadolol [MI];Nadolol [HSDB];Nadolol [INN];Nadolol [JAN];Nadolol [USAN];Nadolol [VANDF];Nadolol [MART.];Nadolol [WHO-DD];Nadolol [USAN:BAN:INN:JAN];Corzide component nadolol;CHEMBL649;Nadolol [ORANGE BOOK];NSC-758430;Nadolol component of corzide;SQ11725;Nadolol [USP MONOGRAPH];Nadololum;UNII-FEN504330V;MLS000028580;CCRIS 1048;HSDB 6532;FEN504330V;EINECS 255-706-3;SMR000058975;1-(tert-Butylamino)-3-((5,6,7,8-tetrahydro-cis-6,7-dihydroxy-1-naphthyl)oxy)-2-propanol;2,3-cis-1,2,3,4-Tetrahydro-5-((2-hydroxy-3-tert-butylamino)propoxy)-2,3-naphthalenediol;5-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-1,2,3,4-tetrahydro-2,3-naphthalenediol;1403-22-1;2,3-Naphthalenediol, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1,2,3,4-tetrahydro-, cis-;""Corgard;Solgol"";DTXCID903342;1-(tert-butylamino)-3-[(5,6,7,8-tetrahydro-cis-6,7-dihydroxy-1-naphthyl)oxy]-2-propanol;(2R,3S)-5-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol;220045-89-6;cis-5-(3-((1,1-Dimethylethyl)amino)-2-hydroxy-propoxy)-1,2,3,4-tetrahydro-2,3-naphthalenediol;2,3-Naphthalenediol, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1,2,3,4-tetrahydro-;SR-01000000251;DTXSID3023342;Candidin B;Nadolol [USAN:USP:INN:BAN:JAN];5-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydro-2,3-naphthalenediol;2,3-Naphthalenediol, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydro-;NCGC00016851-01;Prestwick_108;Corzide (TN);Nadolol [EP];Nadolol [USP];Anabet (TN);CAS-42200-33-9;MFCD00079476;Solgol (TN);Apo-Nadol (TN);Alti-Nadolol (TN);Novo-Nadolol (TN);Nadolol [USP-RS];Spectrum_001643;Opera_ID_1099;Prestwick0_000818;Prestwick1_000818;Prestwick2_000818;Spectrum2_001546;Spectrum3_001586;Spectrum4_000193;Spectrum5_001255;D05SHK;SCHEMBL4177;Nadolol, analytical standard;BSPBio_003152;GTPL554;KBioGR_000765;KBioSS_002123;cid_39147;MLS001148087;MLS002548875;DivK1c_000427;Nadolol (JP17/USP/INN);NADOLOL [EP IMPURITY];SPECTRUM1503260;SPBio_001392;SPBio_002636;NADOLOL [EP MONOGRAPH];INV102;Nadolol 1.0 mg/ml in Methanol;BDBM25766;HMS501F09;KBio1_000427;KBio2_002123;KBio2_004691;KBio2_007259;KBio3_002652;Nadolol [USAN:INN:BAN:JAN];INV-102;NINDS_000427;HMS1570D17;HMS1922O05;HMS2093A15;HMS2233E12;HMS3259C07;HMS3714D17;Pharmakon1600-01503260;Nadolol [USAN:INN:JAN:WHO-DD];Tox21_110646;CCG-39324;NSC758430;s5023;AKOS015895037;Tox21_110646_1;DB01203;NC00464;IDI1_000427;SMP1_000203;NCGC00021623-03;NCGC00021623-05;NCGC00089811-02;LS-94578;SBI-0051806.P002;EN300-50860;VU0239635-6;A12516;D00432;AB00052338_13;Q424952;SR-01000000251-2;SR-01000000251-3;BRD-A87606379-001-03-4;BRD-A87606379-001-13-3;Nadolol, European Pharmacopoeia (EP) Reference Standard;Z608060832;Nadolol, United States Pharmacopeia (USP) Reference Standard;2,3-Naftalenediol, 5-[3-[(1,1-dimetiletil) amino]-2-hidroxipropoxi]-1,2,3,4-tetrahidro-;1164498-31-0;2,3-Naphthalenediol, 5-[3-[(1,1-dimethylethyl) amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydro-"	309.194008	0.0629699999999992	both	mcescaf	pluskal_nencka_mce_5001_O17_id
ABGPUQXRCXUIFE-UHFFFAOYSA-N	ABGPUQXRCXUIFE	COc1cc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc2cc1	COc1cc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc2cc1	STING Agonist 1a	STING Agonist 1a;STING agonist-16;652142-94-4;4-chloro-1-(2-chloro-6-methoxyquinolin-3-yl)-[1,2,4]triazolo[4,3-a]quinoxaline;2-chloro-3-(4-chloro[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)-6-quinolinyl methyl ether;4-chloro-1-(2-chloro-6-methoxy-3-quinolinyl)-[1,2,4]triazolo[4,3-a]quinoxaline;AKOS040756256;HY-131994;CS-0145925;AG-690/12782320	395.034065	2.8946200000000006	positive	mcescaf	pluskal_nencka_mce_5001_O17_id
DJBNUMBKLMJRSA-UHFFFAOYSA-N	DJBNUMBKLMJRSA	O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1	O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1	flecainide	"flecainide;54143-55-4;Flecaine;N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide;Tambocor;Flecainida;Flecainidum;(+-)-Flecainide;Flecainidum [INN-Latin];Flecainida [INN-Spanish];Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-;CCRIS 313;N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide;C17H20F6N2O3;Flecainide (INN);Apocard;CHEMBL652;NSC-719273;DTXSID8023054;CHEBI:75984;K94FTS1806;THN-102 COMPONENT FLECAINIDE;NCGC00015443-06;N-(2-Piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide;FLECAINIDE [INN];N-[(piperidin-2-yl)methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide;Flecainide [INN:BAN];DTXCID403054;CAS-54143-55-4;UNII-K94FTS1806;(+)-Flecainide;(-)-Flecainide;(+/-)-flecainide;FLECAINIDE [MI];Prestwick0_000735;Prestwick1_000735;Prestwick2_000735;Prestwick3_000735;FLECAINIDE [VANDF];FLECAINIDE [WHO-DD];Lopac0_000546;SCHEMBL14970;BSPBio_000690;BSPBio_001317;KBioGR_000037;KBioSS_000037;SPBio_002629;BPBio1_000760;GTPL2560;BCBcMAP01_000189;KBio2_000037;KBio2_002605;KBio2_005173;KBio3_000073;KBio3_000074;Bio1_000375;Bio1_000864;Bio1_001353;Bio2_000037;Bio2_000517;HMS1791B19;HMS1989B19;HMS2089E17;BCP24373;THN102 COMPONENT FLECAINIDE;Tox21_110151;BDBM50131434;MFCD00864713;N-(piperidin-2-ylmethyl)-2,5-bis[(2,2,2-trifluoroethyl)oxy]benzamide;NSC719273;NSC782306;AKOS015962192;Tox21_110151_1;CCG-204636;CS-W011666;DB01195;HY-W010950;NSC 719273;NSC-782306;SB19141;IDI1_033787;SMP1_000074;NCGC00015443-04;NCGC00015443-05;NCGC00015443-07;NCGC00015443-08;NCGC00015443-10;NCGC00015443-11;NCGC00015443-12;NCGC00015443-13;NCGC00015443-14;NCGC00015443-15;NCGC00015443-17;NCGC00025175-03;NCGC00025175-04;NCGC00025175-05;NCGC00025175-06;AC-16019;AC-31101;AS-71745;DB-052496;AB00513907;FT-0630666;FT-0668551;FT-0668552;FT-0668553;C07001;D07962;EN300-144572;F18100;AB00384356-13;A870533;Q421381;BRD-A09472452-001-02-8;BRD-A09472452-015-03-6;BRD-A09472452-015-11-9;2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)benzamide;2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)-benzamide;N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide #;N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide;N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide (Flecainide);N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide(Flecainide);N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide(Flecanide);57415-44-8;Flecainide (hydrochloride);Flecainide hydrochloride;N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide hydrochloride;""N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide;hydrochloride"";N-[(piperidin-2-yl)methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide hydrochloride;starbld0006227;SCHEMBL5569654;CHEMBL4591096;HY-W010950A;AS-83950;CS-0134277;EN300-83087;E81653;Z1255523427"	414.137812	2.46117	both	mcescaf	pluskal_nencka_mce_5001_O17_id
NVJJJOKFULGKCZ-HOTGVXAUSA-N	NVJJJOKFULGKCZ	COCC(=O)NC1CC(CO)N(Cc2c(-c3ccccc3)[nH]nc2)C1	COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2c(-c3ccccc3)[nH]nc2)C1	N-{(3S,5S)-5-(hydroxymethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]tetrahydro-1H-pyrrol-3-yl}-2-methoxyacetamide	N-{(3S,5S)-5-(hydroxymethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]tetrahydro-1H-pyrrol-3-yl}-2-methoxyacetamide;AKOS021825647;NCGC00443136-01	344.184841	0.3397700000000015	both	mcescaf	pluskal_nencka_mce_5001_O18_id
XKRRFGSXVNFULX-UHFFFAOYSA-N	XKRRFGSXVNFULX	Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1	Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1	3-(3,4-dichlorophenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione	3-(3,4-dichlorophenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione;Oprea1_175752;STL131056;3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione;AKOS001033040;AK-249/14027060;Z55664674;Row142686	339.984004	4.736070000000002	negative	mcescaf	pluskal_nencka_mce_5001_O18_id
PCHKPVIQAHNQLW-UHFFFAOYSA-N	PCHKPVIQAHNQLW	NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	1038915-75-1	"1038915-75-1;2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide;MK-4827 Racemate;2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide;2-(4-piperidin-3-ylphenyl)indazole-7-carboxamide;CHEMBL1098298;MFCD26383938;""Niraparib Racemate;MK4827 Racemate;MK 4827 Racemate"";MK-4827 (Racemate);SCHEMBL1421952;CHEBI:177298;BCP04302;BDBM50084625;AKOS030624359;PB39448;SB16547;NCGC00378571-02;NCGC00378571-03;AS-54143;SY321246;FT-0770704;P17554;""MK-4827; MK 4827; MK4827"";2-[4-(3-Piperidyl)phenyl]-2H-indazole-7-carboxamide"	320.163711	1.8635500000000005	positive	mcescaf	pluskal_nencka_mce_5001_O18_id
QDDWICMCAMIMPV-UHFFFAOYSA-N	QDDWICMCAMIMPV	COc1c(OCc2nc(C)no2)ccc(CNC(C)(C)CO)c1	COc1c(OCc2nc(C)no2)ccc(CNC(C)(C)CO)c1	STK832177	STK832177;AKOS001482183;AN-465/43421673;2-({3-methoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzyl}amino)-2-methyl-1-propanol;2-({3-methoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzyl}amino)-2-methylpropan-1-ol;Row182111	321.168856	0.7371699999999994	positive	mcescaf	pluskal_nencka_mce_5001_O18_id
PUMYFTJOWAJIKF-UHFFFAOYSA-N	PUMYFTJOWAJIKF	CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2	CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2	4'-Chlorodiazepam	4'-Chlorodiazepam;14439-61-3;RO5-4864;4-Chlorodiazepam;Chlordiazepam;Ro 5-4864;2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(4-chlorophenyl)-1,3-dihydro-1-methyl-;Ro-05-4864;HSDB 6958;Ro-5-4864;7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;BRN 0685202;UNII-2QW0IK1742;MLS000069627;CHEMBL286346;2QW0IK1742;SMR000058205;7-Chloro-1,3-dihydro-1-methyl-5-(p-chlorophenyl)-2H-1,4-benzodiazepin-2-one;7-Chloro-5-(4-chlorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one;7-Chloro-5-(4-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one;5-24-04-00337 (Beilstein Handbook Reference);C16H12Cl2N2O;2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(p-chlorophenyl)-1,3-dihydro-1-methyl-;7-chloro-5-(4-chlorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one;4 -chlorodiazepam;4' Cl-diazepam;Opera_ID_1710;D0B1PE;D0EX7B;Oprea1_280237;SCHEMBL60200;MLS001074199;4-CHLORODIAZEPAM [HSDB];DTXSID3041116;BDBM22040;PUMYFTJOWAJIKF-UHFFFAOYSA-N;HMS2230H04;HMS3371O04;Ro-4864;PDSP1_000583;PDSP1_000636;PDSP1_001759;PDSP2_000580;PDSP2_000631;PDSP2_001742;4'-Chlorodiazepam, >=98% (TLC);AKOS005066448;NB-3040;4'-CHLORODIAZEPAM [NFLIS-DRUG];NCGC00018222-01;NCGC00018222-02;NCGC00018222-03;AS-73428;LS-34142;AE-641/30111005;Q7339205;7-chloro-5-(4-chlorophenyl)-1-methyl-1H-benzo[e][1,4]diazepin-2(3H)-one;(Z)-7-chloro-5-(4-chlorophenyl)-1-methyl-1H-benzo[e][1,4]diazepin-2(3H)-one;7-Chloro-5-(4-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one #	318.032668	3.3171700000000017	positive	mcescaf	pluskal_nencka_mce_5001_O18_id
WQYSGJYENRTGBN-UHFFFAOYSA-N	WQYSGJYENRTGBN	COc1c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c(Cl)cc1	COc1c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c(Cl)cc1	1215755-60-4	"1215755-60-4;Row75737;N-(7-CHLORO-4-METHOXY-1,3-BENZOTHIAZOL-2-YL)-N-[3-(DIMETHYLAMINO)PROPYL]-5,6-DIHYDRO-1,4-DIOXINE-2-CARBOXAMIDE HYDROCHLORIDE;N-(7-chloro-4-methoxybenzo[d]thiazol-2-yl)-N-(3-(dimethylamino)propyl)-5,6-dihydro-1,4-dioxine-2-carboxamide hydrochloride;AKOS026682450;F2710-0438;""N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride"""	411.101955	1.85976	positive	mcescaf	pluskal_nencka_mce_5001_O18_id
NPUPMXODSSPEHK-UHFFFAOYSA-N	NPUPMXODSSPEHK	O=C(NCCc1ccccn1)c1nc(N2CCNC(c3ccccc3)C2)ccc1	O=C(NCCc1ccccn1)c1nc(N2CCNC(c3ccccc3)C2)ccc1	6-(3-PHENYLPIPERAZIN-1-YL)-N-[2-(PYRIDIN-2-YL)ETHYL]PYRIDINE-2-CARBOXAMIDE	6-(3-PHENYLPIPERAZIN-1-YL)-N-[2-(PYRIDIN-2-YL)ETHYL]PYRIDINE-2-CARBOXAMIDE;AKOS024445851	387.20591	2.055259999999999	positive	mcescaf	pluskal_nencka_mce_5001_O18_id
LZKGNEGEPUXPOU-UHFFFAOYSA-N	LZKGNEGEPUXPOU	COC1CCN(C2CCN(S(=O)(=O)c3ccc(Oc4cccc(C)c4)cc3)CC2)C1	COC1CCN(C2CCN(S(=O)(=O)c3ccc(Oc4cccc(C)c4)cc3)CC2)C1	2319722-37-5	2319722-37-5;4-(3-methoxypyrrolidin-1-yl)-1-((4-(m-tolyloxy)phenyl)sulfonyl)piperidine;4-(3-methoxypyrrolidin-1-yl)-1-[4-(3-methylphenoxy)benzenesulfonyl]piperidine;AKOS040697630;F6442-6284;4-(3-methoxypyrrolidin-1-yl)-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidine;Row80681	430.192628	2.5735800000000006	positive	mcescaf	pluskal_nencka_mce_5001_O18_id
KOZWCCZKLQFNJK-UHFFFAOYSA-N	KOZWCCZKLQFNJK	Cc1cc(N)c(OC(C)C)cc1C1CCNCC1	Cc1cc(N)c(OC(C)C)cc1C1CCNCC1	2-isopropoxy-5-methyl-4-(piperidin-4-yl)aniline	"2-isopropoxy-5-methyl-4-(piperidin-4-yl)aniline;1035230-24-0;2-isopropoxy-5-Methyl-4-(piperidin-4-yl)benzenaMine;5-methyl-4-piperidin-4-yl-2-propan-2-yloxyaniline;SCHEMBL1014708;KOZWCCZKLQFNJK-UHFFFAOYSA-N;BCP12282;F50792;5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)aniline;1802250-63-0;2-Isopropoxy-5-methyl-4-(piperidin-4-yl)aniline dihydrochloride hydrate;""5-methyl-4-piperidin-4-yl-2-propan-2-yloxyaniline;hydrate;dihydrochloride"";C15H28Cl2N2O2;AMY40256;MFCD30609464;ZB1490;DS-19916;CS-0022129;C73439;2-ISOPROPOXY-5-METHYL-4-(PIPERIDIN-4-YL)ANILINE 2HCL HYDRATE;2-Isopropoxy-5-methyl-4-(piperidin-4-yl)anilinedihydrochloridehydrate"	248.188863	1.87898	positive	mcescaf	pluskal_nencka_mce_5001_O19_id
NOEFYEQSZJCHKO-UHFFFAOYSA-N	NOEFYEQSZJCHKO	Cc1c(C)cc(C(=O)C(OC(=O)c2nccnc2)c2ccccc2)cc1	Cc1c(C)cc(C(=O)C(OC(=O)c2nccnc2)c2ccccc2)cc1	2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl 2-pyrazinecarboxylate	2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl 2-pyrazinecarboxylate;[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate;516467-22-4;MLS000680813;CHEMBL1492994;HMS2566M03;STL354471;AKOS022127380;SMR000272541;AK-918/41945108;SR-01000258710;SR-01000258710-1;2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl pyrazine-2-carboxylate;Row146790	346.131742	3.6008900000000024	positive	mcescaf	pluskal_nencka_mce_5001_O19_id
ZOOIQKNZIHKMAM-UHFFFAOYSA-N	ZOOIQKNZIHKMAM	CC(C)(O)COc1cc2nccc(Oc3c(F)cc(N)cc3)c2cc1	CC(C)(O)COc1cc2nccc(Oc3c(F)cc(N)cc3)c2cc1	1-((4-(4-amino-2-fluorophenoxy)quinolin-7-yl)oxy)-2-methylpropan-2-ol	1-((4-(4-amino-2-fluorophenoxy)quinolin-7-yl)oxy)-2-methylpropan-2-ol;1394821-00-1;1-[4-(4-amino-2-fluorophenoxy)quinolin-7-yl]oxy-2-methylpropan-2-ol;SCHEMBL12004026;ZOOIQKNZIHKMAM-UHFFFAOYSA-N;SB73027;CS-0168231;E82110	342.137971	1.7018400000000002	positive	mcescaf	pluskal_nencka_mce_5001_O19_id
VPTBFSXMTPXQDD-UHFFFAOYSA-N	VPTBFSXMTPXQDD	Cc1nc(C2CCOCC2)cc(N2CCN(c3c4[nH]cnc4ncn3)CC2)n1	Cc1nc(C2CCOCC2)cc(N2CCN(c3c4[nH]cnc4ncn3)CC2)n1	6-{4-[2-methyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl}-9H-purine	6-{4-[2-methyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl}-9H-purine;2640874-69-5;AKOS040872638;Row75785	380.207307	0.3728600000000007	both	mcescaf	pluskal_nencka_mce_5001_O19_id
HJWLJNBZVZDLAQ-UHFFFAOYSA-N	HJWLJNBZVZDLAQ	CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1	CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1	OCLACITINIB	"OCLACITINIB;1208319-26-9;PF-03394197;PF-03394197(Oclacitinib);JAKI;Oclacitinib [USAN];N-Methyl-1-(trans-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide;99GS5XTB51;Oclacitinib (USAN);N-Methyl-1-((1r,4r)-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide;PF 03394197;N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide;Oclacitinib [USAN:INN];UNII-99GS5XTB51;JAK-I;OCLACITINIB [MI];Apoquel (veterinary use);OCLACITINIB [INN];PF03394197;SCHEMBL261673;SCHEMBL261679;Oclacitinib,PF-03394197;GTPL9696;CHEMBL2103874;OCLACITINIB [GREEN BOOK];SCHEMBL19229712;SCHEMBL19273287;SCHEMBL22406313;SCHEMBL22406314;BDBM185700;DTXSID501016299;AMY19409;BCP07898;EX-A1602;MFCD25976611;PF-03394197, JAKi;AKOS026750309;CS-3277;US9161939, 1a;NCGC00390707-01;NCGC00390707-03;NCGC00390707-08;AC-32992;AS-17051;HY-13577;J3.500.188C;""PF 03394197;PF03394197;Oclacitinib"";A13082;D10141;N11414;A927519;Q27272209;Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4- ylamino)-, trans-;CYCLOHEXANEMETHANESULFONAMIDE, N-METHYL-4-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-, TRANS-;N-METHYL(TRANS-4-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)CYCLOHEXYL)METHANESULFONAMIDE;N-Methyl(trans-4-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)cyclohexyl) methanesulfonamide;N-methyl-1-[(1r,4r)-4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl]methanesulfonamide"	337.157246	0.6930699999999999	both	mcescaf	pluskal_nencka_mce_5001_O19_id
KQDBVHKNIYROHU-UHFFFAOYSA-N	KQDBVHKNIYROHU	Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O	Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O	PIK-293	PIK-293;900185-01-5;PIK293;2-((4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one;PIK 293;KQDBVHKNIYROHU-UHFFFAOYSA-N;MLS006010992;SCHEMBL1296650;CHEMBL3182327;DTXSID40692887;EX-A880;HMS3655H10;BCP02571;MFCD20272930;s2207;AKOS030627137;CCG-268621;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;NCGC00346579-01;NCGC00346579-02;NCGC00346579-03;2-((4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one;AC-33120;HY-13504;MS-26707;SMR004702792;CS-0007128;FT-0700402;SW219556-1;2-[(4-Amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one	397.165108	2.08104	positive	mcescaf	pluskal_nencka_mce_5001_O19_id
RGZNJUVMQCOEOI-UHFFFAOYSA-N	RGZNJUVMQCOEOI	COC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CC(C)(C)NC2(C)C	COC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CC(C)(C)NC2(C)C	1184997-22-5	"1184997-22-5;Row70723;methyl 5,5,7,7-tetramethyl-2-(3-methylisoxazole-5-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride;methyl 5,5,7,7-tetramethyl-2-(3-methyl-1,2-oxazole-5-amido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride;AKOS026684794;VU0632654-1;F5057-0018;""methyl 5,5,7,7-tetramethyl-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride"""	377.140927	2.588660000000001	positive	mcescaf	pluskal_nencka_mce_5001_O19_id
RTUWINGCZGTOEZ-UHFFFAOYSA-N	RTUWINGCZGTOEZ	Cc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccccc2)o1	Cc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccccc2)o1	325831-45-6	325831-45-6;2-(5-methyl-2-furyl)-5-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine;2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine;4-(5-methylfuran-2-yl)-7-phenyl-8-oxa-5,6-diazatricyclo[7.4.0.0^{2,6}]trideca-1(9),4,10,12-tetraene;Oprea1_243220;NSC807717;STK895296;AKOS001025034;AKOS016245557;NSC-807717;EU-0082592;AP-845/41779820;Z56776631;F1589-0922;2-(5-methylfuran-2-yl)-5-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine;2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-benzo[e]pyrazolo[1,5-c][1,3]oxazine;Row221046	330.136828	4.149070000000004	missing	mcescaf	pluskal_nencka_mce_5001_O19_id
LYHQLPGCWAFBGC-UHFFFAOYSA-N	LYHQLPGCWAFBGC	CSc1nsc(SCC2=NNC(=O)c3ccccc3O2)n1	CSc1nsc(SCC2=NNC(=O)c3ccccc3O2)n1	2-({[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}methyl)-1,3,4-benzoxadiazepin-5-ol	2-({[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}methyl)-1,3,4-benzoxadiazepin-5-ol;STK273829;AKOS003380322;AP-853/43386548;2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one;Row222243	337.996589	1.75486	positive	mcescaf	pluskal_nencka_mce_5001_O20_id
VOTLIMSLANOCKM-UHFFFAOYSA-N	VOTLIMSLANOCKM	CCN(CC)CCCC(C)Nc1c2cc(F)ccc2nc(SC)c1C#N	CCN(CC)CCCC(C)Nc1c2cc(F)ccc2nc(SC)c1C#N	AT-417/43484834	AT-417/43484834;4-{[4-(diethylamino)-1-methylbutyl]amino}-6-fluoro-2-(methylsulfanyl)-3-quinolinecarbonitrile;Row239133	374.194046	3.9181300000000014	both	mcescaf	pluskal_nencka_mce_5001_O20_id
XVKYCCCVXPODLM-UHFFFAOYSA-N	XVKYCCCVXPODLM	CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cc(C(F)(F)F)c(Cl)cc1	CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cc(C(F)(F)F)c(Cl)cc1	N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]methanesulfonamide	N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]methanesulfonamide;STK917398;AKOS000590319;AH-487/15581074;N-[2-(1-azepanyl)-2-oxoethyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]methanesulfonamide;Row135536	412.083526	3.092080000000001	positive	mcescaf	pluskal_nencka_mce_5001_O20_id
LXSWVSGUZDKXIK-UHFFFAOYSA-N	LXSWVSGUZDKXIK	CCC(CC)c1nc(C#N)c(NCc2ccccc2Cl)o1	CCC(CC)c1nc(C#N)c(NCc2ccccc2Cl)o1	5-[(2-chlorophenyl)methylamino]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile	5-[(2-chlorophenyl)methylamino]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile;5-[(2-chlorobenzyl)amino]-2-(1-ethylpropyl)-1,3-oxazole-4-carbonitrile;628274-01-1;STK818638;AKOS002232464;Z57789130;5-[(2-chlorobenzyl)amino]-2-(pentan-3-yl)-1,3-oxazole-4-carbonitrile;Row113579	303.11384	4.170640000000003	positive	mcescaf	pluskal_nencka_mce_5001_O20_id
JBISZSWLSDHZHM-WOJGMQOQSA-N	JBISZSWLSDHZHM	CC(=NNC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1	C/C(=N\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1	Row149172	Row149172	311.118238	1.6276699999999995	both	mcescaf	pluskal_nencka_mce_5001_O20_id
QTLBOFPZHOJBJP-UHFFFAOYSA-N	QTLBOFPZHOJBJP	O=C(c1ccccn1)c1conc1C(=O)c1ccc(Br)cc1	O=C(c1ccccn1)c1conc1C(=O)c1ccc(Br)cc1	[3-(4-bromobenzoyl)-4-isoxazolyl](2-pyridinyl)methanone	[3-(4-bromobenzoyl)-4-isoxazolyl](2-pyridinyl)methanone;MLS000541175;CHEMBL1452315;HMS2392C09;(4-bromophenyl)-[4-(pyridine-2-carbonyl)-1,2-oxazol-3-yl]methanone;SMR000164061;AJ-916/15344002;Row142383	355.979654	3.075260000000002	positive	mcescaf	pluskal_nencka_mce_5001_O20_id
QFGQBISROWTLJD-UHFFFAOYSA-N	QFGQBISROWTLJD	CCn1cc(CN2CCN(C(=O)C3CCCNC3)CC2)ccc1=O	CCn1cc(CN2CCN(C(=O)C3CCCNC3)CC2)ccc1=O	1-ETHYL-5-{[4-(PIPERIDINE-3-CARBONYL)PIPERAZIN-1-YL]METHYL}-1,2-DIHYDROPYRIDIN-2-ONE	1-ETHYL-5-{[4-(PIPERIDINE-3-CARBONYL)PIPERAZIN-1-YL]METHYL}-1,2-DIHYDROPYRIDIN-2-ONE;AKOS024452937;NCGC00470681-01	332.221226	1.35718	missing	mcescaf	pluskal_nencka_mce_5001_O20_id
FZKLZMTZBCWSGG-UHFFFAOYSA-N	FZKLZMTZBCWSGG	Cc1cc(NC(=O)COC(=O)c2cc(NC(=O)C(F)(F)F)ccc2)no1	Cc1cc(NC(=O)COC(=O)c2cc(NC(=O)C(F)(F)F)ccc2)no1	2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl 3-[(trifluoroacetyl)amino]benzoate	2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl 3-[(trifluoroacetyl)amino]benzoate;STK265486;AKOS003339622;AK-918/43332266;2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 3-[(trifluoroacetyl)amino]benzoate;[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,2,2-trifluoroacetyl)amino]benzoate;Row147926	371.072905	1.4086799999999997	both	mcescaf	pluskal_nencka_mce_5001_O20_id
SIMYSVHBWCLMHU-UHFFFAOYSA-N	SIMYSVHBWCLMHU	O=C(Nn1cnnc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1	O=C(Nn1cnnc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1	1005112-09-3	1005112-09-3;4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(1,2,4-triazol-4-yl)benzamide;STL347819;AKOS022136046;4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N-(4H-1,2,4-triazol-4-yl)benzamide;AQ-156/41149182;4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(4H-1,2,4-triazol-4-yl)benzamide;Row229961	349.117489	0.5381799999999994	both	mcescaf	pluskal_nencka_mce_5001_O21_id
AZRKGHDVFVVITP-UHFFFAOYSA-N	AZRKGHDVFVVITP	CCC(=O)Nc1nn(CC(C)C)c2c1cc1cc(OC)ccc1n2	CCC(=O)Nc1nn(CC(C)C)c2c1cc1cc(OC)ccc1n2	N-[6-methoxy-1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]propanamide	N-[6-methoxy-1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]propanamide;714935-07-6;N-(1-isobutyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)propanamide;STL041075;AKOS005694563;AKOS032394172;N-[(3Z)-6-methoxy-1-(2-methylpropyl)-1,2-dihydro-3H-pyrazolo[3,4-b]quinolin-3-ylidene]propanamide;Row192783	326.174276	1.89774	positive	mcescaf	pluskal_nencka_mce_5001_O21_id
MXYJDTPVYUNONH-UHFFFAOYSA-N	MXYJDTPVYUNONH	COC(=O)c1c(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cc(Cl)ccc4)no3)c2=O)ccs1	COC(=O)c1c(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cc(Cl)ccc4)no3)c2=O)ccs1	METHYL 3-(2-{3-[3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]-4,6-DIMETHYL-2-OXO-1,2-DIHYDROPYRIDIN-1-YL}ACETAMIDO)THIOPHENE-2-CARBOXYLATE	METHYL 3-(2-{3-[3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]-4,6-DIMETHYL-2-OXO-1,2-DIHYDROPYRIDIN-1-YL}ACETAMIDO)THIOPHENE-2-CARBOXYLATE;HMS3517N08;AKOS021825036	498.076468	3.917450000000003	missing	mcescaf	pluskal_nencka_mce_5001_O21_id
RTRSMTYIYSLLOY-UHFFFAOYSA-N	RTRSMTYIYSLLOY	COc1c(OCc2c(F)cccc2Cl)ccc(CNC2CN3CCC2CC3)c1	COc1c(OCc2c(F)cccc2Cl)ccc(CNC2CN3CCC2CC3)c1	N-{4-[(2-chloro-6-fluorobenzyl)oxy]-3-methoxybenzyl}-1-azabicyclo[2.2.2]octan-3-amine	N-{4-[(2-chloro-6-fluorobenzyl)oxy]-3-methoxybenzyl}-1-azabicyclo[2.2.2]octan-3-amine;STK511874;AKOS001477587;NCGC00279848-01;AB01280123-01;AN-465/42897587;N-(1-azabicyclo[2.2.2]oct-3-yl)-N-{4-[(2-chloro-6-fluorobenzyl)oxy]-3-methoxybenzyl}amine;N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;Row180305	404.166684	3.216260000000002	positive	mcescaf	pluskal_nencka_mce_5001_O21_id
WRHAVHZMSIQVQZ-UHFFFAOYSA-N	WRHAVHZMSIQVQZ	Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCNCC2)n1	Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCNCC2)n1	N-(2-methylphenyl)-N-[4-(1-piperazinyl)-6-(2-toluidino)-1,3,5-triazin-2-yl]amine	N-(2-methylphenyl)-N-[4-(1-piperazinyl)-6-(2-toluidino)-1,3,5-triazin-2-yl]amine;AT-417/43484992;2-N,4-N-bis(2-methylphenyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine;Row239199	375.217144	1.3727699999999996	positive	mcescaf	pluskal_nencka_mce_5001_O21_id
NMOVZZLGMACDGB-UHFFFAOYSA-N	NMOVZZLGMACDGB	COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12	COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12	4a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-xanthene-1,8(2H)-dione	4a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-xanthene-1,8(2H)-dione;10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione;AO-660/37425002;Row207285	398.209324	3.628980000000003	both	mcescaf	pluskal_nencka_mce_5001_O21_id
MWCNNBLPGBAQKS-UHFFFAOYSA-N	MWCNNBLPGBAQKS	CCN(CC)C(=O)c1c(C)c(C(N)=O)c(NC(=O)C2c3ccccc3Oc3ccccc32)s1	CCN(CC)C(=O)c1c(C)c(C(N)=O)c(NC(=O)C2c3ccccc3Oc3ccccc32)s1	CBMicro_028590	CBMicro_028590;Oprea1_272623;STK426493;AKOS003257156;2-N,2-N-diethyl-3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxamide;BIM-0028724.P001;EU-0083219;N,N-diethyl-3-methyl-5-[(9H-xanthen-9-ylcarbonyl)amino]-2,4-thiophenedicarboxamide;N~2~,N~2~-diethyl-3-methyl-5-[(9H-xanthen-9-ylcarbonyl)amino]thiophene-2,4-dicarboxamide;N2,N2-DIETHYL-3-METHYL-5-(9H-XANTHENE-9-AMIDO)THIOPHENE-2,4-DICARBOXAMIDE;Row150723	463.156577	2.934740000000001	both	mcescaf	pluskal_nencka_mce_5001_O21_id
JIOBORXCOGMHSV-UHFFFAOYSA-N	JIOBORXCOGMHSV	CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1	CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1	Deschloroetizolam	"Deschloroetizolam;40054-73-7;69HF7J354D;UNII-69HF7J354D;2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine;MFCD02942552;6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-ethyl-9-methyl-4-phenyl-;4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-Athyl-9-methyl-4-phenyl-6H-thieno(3,2f)(1,2,4)triazolo(4,3a)(1,4)diazepine;2-Ethyl-9-methyl-4-phenyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine;""Deschloroetizolam; 2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine"";Oprea1_136459;SCHEMBL8928436;DTXSID901032639;DESCHLOROETIZOLAM [NFLIS-DRUG];AKOS040758558;Deschloroetizolam 1.0 mg/ml in Methanol;AE-641/30154005;Q18206487;2-ETHYL-9-METHYL-4-PHENYL-6H-THIENO(3,2F)(1,2,4)TRIAZOLO(4,3A)(1,4)DIAZEPINE"	308.109568	3.087060000000002	positive	mcescaf	pluskal_nencka_mce_5001_O21_id
NNIIJBBLKLLOQE-UHFFFAOYSA-N	NNIIJBBLKLLOQE	CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1	CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1	N-(sec-butyl)-N'-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea	N-(sec-butyl)-N'-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea;CCG-26544;1-butan-2-yl-3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea;AKOS001750707;AP-906/41928090;Z57269098;3-(BUTAN-2-YL)-1-[5-CHLORO-2-(TRIFLUOROMETHYL)-2H-1,3-BENZODIOXOL-2-YL]UREA;Row223334	338.064505	2.5001800000000003	both	mcescaf	pluskal_nencka_mce_5001_O22_id
YUNGBPRGYRJJMY-UHFFFAOYSA-N	YUNGBPRGYRJJMY	N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N	N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N	CHEMBL4471795	CHEMBL4471795;4-amino-2-(benzylamino)-5-[(5-chloro-2-thienyl)carbonyl]-3-thiophenecarbonitrile;944769-48-6;4-amino-2-(benzylamino)-5-(5-chlorothiophene-2-carbonyl)thiophene-3-carbonitrile;BDBM50508588;STK653751;AKOS004114488;AM-807/43367305;4-amino-2-(benzylamino)-5-[(5-chlorothiophen-2-yl)carbonyl]thiophene-3-carbonitrile;Row164732	373.011032	3.7799200000000015	positive	mcescaf	pluskal_nencka_mce_5001_O22_id
MCJYRBZABBLPJZ-UHFFFAOYSA-N	MCJYRBZABBLPJZ	O=C(CSc1nnc(-c2cc(F)ccc2)n1C1CCCCC1)Nc1ncn[nH]1	O=C(CSc1nnc(-c2cc(F)ccc2)n1C1CCCCC1)Nc1ncn[nH]1	2-{[4-cyclohexyl-5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1H-1,2,4-triazol-3-yl)acetamide	2-{[4-cyclohexyl-5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1H-1,2,4-triazol-3-yl)acetamide;STK514304;AKOS005455907;AP-853/43445429;Row222774	401.143407	2.56966	both	mcescaf	pluskal_nencka_mce_5001_O22_id
OGQICQVSFDPSEI-UHFFFAOYSA-N	OGQICQVSFDPSEI	CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1	CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1	tazarotene	"tazarotene;118292-40-3;Tazorac;Zorac;Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate;Avage;AGN-190168;Fabior;AGN 190168;Tazarotene (Avage);C21H21NO2S;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate;Idp-123;81BDR9Y8PS;CHEMBL1657;3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-, ethyl ester;DTXSID5046691;CHEBI:32184;ethyl 6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate;NCGC00167525-01;ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate;DTXCID3026691;tazaroteno;tazarotenum;Suretin;Tazoral;Zora;6-(4,4-Dimethyl-thiochroman-6-ylethynyl)-nicotinic acid ethyl ester;6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]- 3-pyridinecarboxylic Acid Ethyl Ester;""Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate;6-(4,4-dimethyl-thiochroman-6-ylethynyl)-nicotinic acid ethyl ester"";Tazorac (TN);Avage (TN);CAS-118292-40-3;UNII-81BDR9Y8PS;ethyl 6-[(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinate;Acnitaz;ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate;ethyl 6-(2-(4,4-dimethylthiochroman-6-yl)-ethynyl)nicotinate;Ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)-ethynyl]nicotinate;Tazarotene (JAN/USAN/INN);Tazarotene [USAN:INN:BAN];Tazarotene,(S);Tazarotene- Bio-X;Fabior (TN);ARAZLO;TAZAROTENE [MI];TAZAROTENE [INN];TAZAROTENE [JAN];TAZAROTENE [INCI];TAZAROTENE [USAN];TAZAROTENE [VANDF];SCHEMBL3134;TAZAROTENE [MART.];TAZAROTENE [WHO-DD];MLS003915630;BIDD:GT0293;GTPL6952;TAZAROTENE [ORANGE BOOK];HMS3655K05;HMS3747C19;HMS3747E19;DUOBRII COMPONENT TAZAROTENE;ACT06773;AMY31169;BCP22966;Tox21 112522;Tox21_112522;AC-755;BDBM50265951;MFCD00867628;s1569;IDP-118 COMPONENT TAZAROTENE;AKOS015902872;TAZAROTENE COMPONENT OF DUOBRII;Tox21_112522_1;BS-1012;CCG-268046;CS-1029;DB00799;NCGC00167525-02;NCGC00167525-03;BT164442;HY-15388;SMR002096194;BCP0726000163;DB-014992;FT-0652578;SW220026-1;T3108;AGN190168, AGN-190168;D01132;AB01274801-01;AB01274801_02;A846572;SR-01000931253;Q-102516;Q3981685;SR-01000931253-2;Z1424590960;Ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinate;6-(4,4-dimethylthiochroman-6-ylethynyl) nicotinic acid ethyl ester;(+/-)OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLICACIDHYDROCHLORIDE;6-(2-(4,4-dimethyl-thiochroman-6yl)ethynyl)-nicotinic acid ethyl ester;Ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate;6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester;6-[2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylicacidethylester"	351.1293	4.104650000000003	positive	mcescaf	pluskal_nencka_mce_5001_O22_id
GLFGNHUMMQQQNN-OZNQKUEASA-N	GLFGNHUMMQQQNN	O=C(CCCC(=O)NN=CC1CC=CCC1)NN=CC1CC=CCC1	O=C(CCCC(=O)N/N=C/C1CC=CCC1)N/N=C/C1CC=CCC1	N'~1~,N'~5~-bis(3-cyclohexen-1-ylmethylene)pentanedihydrazide	N'~1~,N'~5~-bis(3-cyclohexen-1-ylmethylene)pentanedihydrazide;N'~1~,N'~5~-bis[(E)-cyclohex-3-en-1-ylmethylidene]pentanedihydrazide;STK315682;AKOS003307033;AKOS022074238;AK-968/40641095;N,N'-bis[(E)-cyclohex-3-en-1-ylmethylideneamino]pentanediamide;N'~1~,N'~5~-BIS[(E)-1-(3-CYCLOHEXENYL)METHYLIDENE]PENTANEDIHYDRAZIDE;Row158090	344.221226	3.073300000000001	missing	mcescaf	pluskal_nencka_mce_5001_O22_id
UISCCLFNHZKCRS-UHFFFAOYSA-N	UISCCLFNHZKCRS	CCc1c(C)sc(NC(=O)CCCOc2c(C)cc(Cl)cc2)c1C(N)=O	CCc1c(C)sc(NC(=O)CCCOc2c(C)cc(Cl)cc2)c1C(N)=O	2-{[4-(4-chloro-2-methylphenoxy)butanoyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxamide	2-{[4-(4-chloro-2-methylphenoxy)butanoyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxamide;STK428356;AKOS003266095;2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-4-ethyl-5-methylthiophene-3-carboxamide;2-{[4-(4-chloro-2-methylphenoxy)butanoyl]amino}-4-ethyl-5-methylthiophene-3-carboxamide;Row150559	394.111791	3.4154800000000014	negative	mcescaf	pluskal_nencka_mce_5001_O22_id
MFQSVEIGELLNCR-UHFFFAOYSA-N	MFQSVEIGELLNCR	CCCCC(CC)C(=O)Nc1ccc(N2CCOCC2)c2nonc12	CCCCC(CC)C(=O)Nc1ccc(N2CCOCC2)c2nonc12	2-ethyl-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]hexanamide	2-ethyl-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]hexanamide;2-ethyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)hexanamide;STL171634;AKOS003885934;AK-968/41922072;2-ETHYL-N-(7-MORPHOLINO-2,1,3-BENZOXADIAZOL-4-YL)HEXANAMIDE;2-ethyl-N-[7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-yl]hexanamide;Row162036	346.200491	2.02466	both	mcescaf	pluskal_nencka_mce_5001_O22_id
WBGCLWQQDKRSMJ-UHFFFAOYSA-N	WBGCLWQQDKRSMJ	O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccccc1	O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccccc1	Row148542	Row148542	392.209993	3.870170000000003	both	mcescaf	pluskal_nencka_mce_5001_O22_id
OBGFSDPYSQAECJ-CAHLUQPWSA-N	OBGFSDPYSQAECJ	O=c1[nH]c(=O)n(C2CCC(CO)O2)cc1I	O=c1[nH]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1I	105784-83-6	105784-83-6;2',3'-Dideoxy-5-iodouridine;5-Iodo-2',3'-dideoxyuridine;Uridine, 2',3'-dideoxy-5-iodo-;5-I-ddU;1-((2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidine-2,4(1H,3H)-dione;1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione;dideoxy-5-iodouridine;BIDD:GT0256;SCHEMBL2043148;CHEMBL2112135;5-iodo-2', 3'-dideoxyuridine;DTXSID00147343;OBGFSDPYSQAECJ-CAHLUQPWSA-N;AKOS015913032;2',3'-Dideoxy-5-iodouridine, 97%;HY-W048476;AC-32187;CS-16577;PD158386;CS-0100713;D72098;2',3'-Dideoxy-5-iodouridine, >=97.0% (HPLC);W-200744;1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidine-2,4-dione	337.976355	1.61088	negative	mcescaf	pluskal_nencka_mce_5001_P3_id
AGHANLSBXUWXTB-UHFFFAOYSA-N	AGHANLSBXUWXTB	O=C(O)COc1c(Cl)c(Cl)c(C(=O)c2cccs2)cc1	O=C(O)COc1c(Cl)c(Cl)c(C(=O)c2cccs2)cc1	Tienilic acid	Tienilic acid;Ticrynafen;40180-04-9;Thienylic acid;Selacryn;Diflurex;Ticrex;Ticrynafen [USAN];Acido tienilico;Acide tienilique;Acidum tienilicum;2-(2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid;2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid;(2,3-Dichloro-4-(2-thenoyl)phenoxy)acetic acid;4-(2-Thienylketo)-2,3-dichlorophenoxyacetic acid;(2,3-Dichloro-4-(2-thiophenecarbonyl)phenoxy)acetic acid;Tienilic acid [INN];[2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]acetic acid;SK&F 62698;(2,3-Dichloro-4-(2-thienylcarbonyl)phenoxy)acetic acid;CHEBI:9590;CHEMBL267744;DTXSID4023670;4-(2-Theonyl)-2,3-dichlorphenoxyessigsaeure;ANP 362;ACETIC ACID, (2,3-DICHLORO-4-(2-THIENYLCARBONYL)PHENOXY)-;HC95205SY4;Ticrynafen (USAN);MFCD00867339;Tienilic acid (INN);NCGC00159454-02;NCGC00159454-03;Acetic acid, [2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]-;2-{2,3-dichloro-4-[(thiophen-2-yl)carbonyl]phenoxy}acetic acid;Tienilico acido [Spanish];DTXCID603670;Acide tienilique [INN-French];Acido tienilico [INN-Spanish];Acidum tienilicum [INN-Latin];Tienilico acido;ANP 3624;SKF 62698;CAS-40180-04-9;CCRIS 5489;EINECS 254-826-3;CE 3624;FR 3068;BRN 1260086;Ticrynafan;{[2,3-dichloro-4-(2-thienylcarbonyl)phenyl]oxy}acetic acid;4-(2-Theonyl)-2,3-dichlorphenoxyessigsaeure [German];tienilic-acid;UNII-HC95205SY4;Selacryn (TN);TICRYNAFEN [MI];Ticrynafen, Tienilic acid;5-18-02-00008 (Beilstein Handbook Reference);SCHEMBL123608;TIENILIC ACID [MART.];TIENILIC ACID [WHO-DD];AGHANLSBXUWXTB-UHFFFAOYSA-N;HMS3650C20;Tienilic Acid, >=98% (HPLC);Tox21_111681;Tox21_111682;BDBM50090674;AKOS000280732;DB04831;SK&F-62698;NCGC00159454-04;NCGC00159454-09;HY-21065;SY258870;CS-0012688;FT-0675229;D02386;7Z-0042;SR-00000000556;Q7801054;SR-00000000556-2;BRD-K34098590-001-01-3;2,3-Dichloro-4-(2-thienylcarbonyl)-phenoxyacetic acid;2,3-dichloro-4-[(thiophen-2-yl)carbonyl]phenoxyacetic acid;[2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic acid;[2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxyl]-acetic acid;2-(2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy)aceticacid;[2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic acid(ticrynafen);[2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic acid(Tienilic acid);[2,3-Dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic acid (tienilic acid)	329.952035	3.1774700000000013	negative	mcescaf	pluskal_nencka_mce_5001_P3_id
MFFUYEOGICAKCK-UHFFFAOYSA-N	MFFUYEOGICAKCK	O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1	O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1	4-(4-fluoro-3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H)-one	4-(4-fluoro-3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H)-one;763111-47-3;4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;MFCD18251631;N-Descyclopropanecarbaldehyde Olaparib;4-[4-Fluoro-3-(piperazine-1-carbonyl)benzyl]phthalazin-1(2H)-one;C20H19FN4O2;SCHEMBL524782;CHEMBL493045;BDBM27543;MFFUYEOGICAKCK-UHFFFAOYSA-N;AMY41131;BCP12312;CS-M0384;AKOS025287453;AS-10203;HY-75706;SY047561;EN300-7423296;Z3034661463;4-[4-Fluoro-3-(piperazine-1-carbonyl)-benzyl]-2H-phthalazin-1-one;4-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methyl}-1,2-dihydrophthalazin-1-one;4-{[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl}-1,2-dihydrophthalazin-1-one	366.149204	2.00574	positive	mcescaf	pluskal_nencka_mce_5001_P3_id
ZZXXBKHLDNFHCQ-UHFFFAOYSA-N	ZZXXBKHLDNFHCQ	NCCCCCc1c2CN(C3CCC(=O)NC3=O)C(=O)c2ccc1	NCCCCCc1c2CN(C3CCC(=O)NC3=O)C(=O)c2ccc1	Lenalidomide-C5-NH2	Lenalidomide-C5-NH2;2093388-45-3;E3 Ligand-Linker Conjugate 4;3-[4-(5-Aminopentyl)-1-oxoisoindolin-2-yl]piperidine-2,6-dione;3-(4-(5-aminopentyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione;SCHEMBL19436853;TQR1088;AC9468;MFCD31812498;AKOS037653345;AT11924;SY263572;HY-122725;CS-0088532;3-[7-(5-aminopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione	329.173942	0.9549700000000004	positive	mcescaf	pluskal_nencka_mce_5001_P3_id
JMSUDQYHPSNBSN-UHFFFAOYSA-N	JMSUDQYHPSNBSN	O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1cc2c(cc1)[nH]c(=O)o2	O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1cc2c(cc1)[nH]c(=O)o2	PF-8380	PF-8380;1144035-53-9;3,5-Dichlorobenzyl 4-(3-oxo-3-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propyl)piperazine-1-carboxylate;PF8380;PF 8380;(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;T582DIM5A4;CHEMBL3186509;1-Piperazinecarboxylic acid, 4-[3-(2,3-dihydro-2-oxo-6-benzoxazolyl)-3-oxopropyl]-, (3,5-dichlorophenyl)methyl ester;3,5-Dichlorobenzyl 4-(3-oxo-3-(2-oxo-2,3-dihydrobenzo-[d]oxazol-6-yl)propyl)piperazine-1-carboxylate;2(3H)-Benzoxazolone, 6-(1-oxo-3-(1-piperazinyl)propyl)-;3,5-dichlorobenzyl 4-[3-oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]piperazine-1-carboxylate;4-[3-Oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]piperazine-1-carboxylic acid 3,5-dichlorobenzyl ester;6ZO;Atx Inhibitor III;UNII-T582DIM5A4;MLS006010144;GTPL9142;SCHEMBL3054811;DTXSID50649524;EX-A137;HMS3740G07;BCP06651;BDBM50187693;MFCD20527274;s8218;AKOS016011387;CCG-269523;compound 4 [PMID: 23300119];CS-0591;compound 21 [PMID: 26745766];NCGC00346939-01;NCGC00346939-05;(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;AC-32916;AS-40376;HY-13344;SMR004701264;EC-000.2531;J-003089;Q27456612;6-(3-(Piperazin-1-yl)propanoyl)-benzo[d]oxazol-2(3H)-one;3,5-Dichlorobenzyl-[4-[3-oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]]piperazine-1-carboxylate	477.085826	4.317150000000003	both	mcescaf	pluskal_nencka_mce_5001_P3_id
OWFLADWRSCINST-UHFFFAOYSA-N	OWFLADWRSCINST	O=C1NCCc2c1cc(-c1cc(-c3cc4ccccc4nc3)ncc1)[nH]2	O=C1NCCc2c1cc(-c1cc(-c3cc4ccccc4nc3)ncc1)[nH]2	724711-21-1	724711-21-1;MK2-IN-3;MK2 Inhibitor III;2-(2-(Quinolin-3-yl)pyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one;2-(2-Quinolin-3-Ylpyridin-4-Yl)-1,5,6,7-Tetrahydro-4h-Pyrrolo[3,2-C]pyridin-4-One;CHEMBL226403;2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;compound 16 [PMID: 17480064];2-[2-(quinolin-3-yl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one;2jbo;2jbp;3fhr;P4O;Pyrrolopyridine, 16;Kinome_3179;3r2y;GTPL8177;SCHEMBL6223846;BDBM30185;EX-A5291;AKOS027322581;DB08358;SB73047;BS-49847;HY-131249;CS-0131824;FT-0745988;S6930;F77365;Q27076283;Z2216897326;2-(2-(3-quinolyl)-4-pyridyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo-[3,2-c]pyridin-4-one	340.132411	2.27992	both	mcescaf	pluskal_nencka_mce_5001_P3_id
ONUFESLQCSAYKA-UHFFFAOYSA-N	ONUFESLQCSAYKA	CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O	CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O	IPRODIONE	IPRODIONE;36734-19-7;Rovral;Glycophene;Promidione;Glycophen;Iprodial;Verisan;Kidan;Rovral flo;Rovral PM;Anfor;Rovrol;Rovral 50WP;Chipco 26019;3-(3,5-Dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide;3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide;NRC 910;LFA 2043;Iprodione [ANSI:BSI:ISO];Iprodine;ROP 500 F;MRC 910;RP 26019;1-Imidazolidinecarboxamide, 3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-;FA 2071;1-Isopropyl carbamoyl-3-(3,5-dichlorophenyl)-hydantoin;S3AYV2A6EU;3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide;DTXSID3024154;CHEBI:28909;3-(3,5-Dichlorophenyl)hydantoin-1-carboxylic acid isopropylamide;Iprodione 10 microg/mL in Cyclohexane;Iprodione 100 microg/mL in Cyclohexane;Iprodione 100 microg/mL in Acetonitrile;3-(3,5-dichloro-2,4,6-trideuteriophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide;DTXCID704154;Caswell No. 470A;3-(3,5-Dichlorophenyl)-1-(1-methylethyl)carbamoylhydantion;3-(3,5-dichlorophenyl)-1-(1-methylethyl)carbamoylhydantoin;glycophen anphor;26019 rp;Rovral HN;Iprodione [ISO];CAS-36734-19-7;IPCDPH;HSDB 6855;26 019 rp;EINECS 253-178-9;UNII-S3AYV2A6EU;EPA Pesticide Chemical Code 109801;BRN 0895003;Turbair roval;Roval green;ROP-500F;Roval dust;Roval flo;CDA roval;Roval WP;61840-50-4;RP-26019;IPRODIONE [MI];IPRODIONE [HSDB];3-(3,5-Dichlorophenyl)-2,4-dioxo-N-isopropylimidazolidine-1-carboxamide;3-(3,5-Dichlorophenyl)-N-isopropyl-2,4-dioxo-1-imidazolidinecarboximide (ACN);3-(3,5-DICHLOROPHENYL)-2,4-DIOXO-N-PROPAN-2-YL-IMIDAZOLIDINE-1-CARBOXAMIDE;SCHEMBL22416;4-Nitrobenzenesulfonylfluoride;5-24-05-00201 (Beilstein Handbook Reference);BIDD:ER0463;1-isopropylcarbamoyl-3-(3,5-dichlorophenyl)hydantoin;CHIPCO-26019;DOP 500F;CHEMBL1862887;NRC-910;AMY22454;DNDI1729589;HY-B1978;LFA-2043;Tox21_201676;Tox21_300865;MFCD00055353;[3-(3,5-Dichlorophenyl)-2,4-dioxoimidazolidinyl]-N-(methylethyl)carboxamide;AKOS015907767;Iprodione 1000 microg/mL in Acetone;FA-2071;NCGC00163788-01;NCGC00163788-02;NCGC00163788-03;NCGC00163788-04;NCGC00163788-05;NCGC00254769-01;NCGC00259225-01;1ST21164;AS-14781;DB-048992;CS-0014077;FT-0630595;I1148;Iprodione, PESTANAL(R), analytical standard;D96084;A823352;Q411542;1-isopropylcarbamoyl-3-(3,5-dichlorophenyl)-hydantoin;3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-yl-1-imidazolidinecarboxamide;3-(3,5-Dichlorophenyl)-N-isopropyl-2,4-dioxo-1-imidazolidinecarboxamide #;[3-(3,5-Dichlorophenyl)-2,4-dioxoimidazolidinyl]-N-(methylethyl)carboxamide, 97%;3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)-imidazolidine-1-carboxamide;3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)imidazolidine-1-carboxamide;3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide, 9CI;3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxoimidazolidine-1-carboxamide;3-[3,5-bis(chloranyl)phenyl]-2,4-bis(oxidanylidene)-N-propan-2-yl-imidazolidine-1-carboxamide	329.033397	2.499390000000001	missing	mcescaf	pluskal_nencka_mce_5001_P3_id
SXFQBUKKIKMRPM-UHFFFAOYSA-N	SXFQBUKKIKMRPM	Nc1nnc(CCCCc2nnc(NC(=O)Cc3cc(OC(F)(F)F)ccc3)cc2)s1	Nc1nnc(CCCCc2nnc(NC(=O)Cc3cc(OC(F)(F)F)ccc3)cc2)s1	1439399-45-7	1439399-45-7;N-(6-(4-(5-amino-1,3,4-thiadiazol-2-yl)butyl)pyridazin-3-yl)-2-(3-(trifluoromethoxy)phenyl)acetamide;Glutaminase-IN-3;N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-(5-Amino-1,3,4-thiadiazol-2-yl)butyl]-3-pyridazinyl]-3-(trifluoromethoxy)benzeneacetamide;CHEMBL3679990;SCHEMBL14977436;BDBM109073;MFCD28411496;AKOS037647777;AS-74742;HY-79583;CS-0012099;W13099;US8604016, 657;N-[6-[4-(5-Amino-1,3,4-thiadiazol-2-yl)butyl]-3-pyridazinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-{6-[4-(5-imino-4,5-dihydro-1,3,4-thiadiazol-2-yl)butyl]-2,3-dihydropyridazin-3-ylidene}-2-[3-(trifluoromethoxy)phenyl]acetamide	452.12423	2.16774	both	mcescaf	pluskal_nencka_mce_5001_P3_id
CQOJHAJWCDJEAT-UHFFFAOYSA-N	CQOJHAJWCDJEAT	CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1	CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1	BTRX-335140	"BTRX-335140;2244614-14-8;CYM-53093;Navacaprant;XK5ILZ28KI;UNII-XK5ILZ28KI;4-Piperidinamine, 1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolinyl]-N-(tetrahydro-2H-pyran-4-yl)-;1-(6-Ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)piperidin-4 amine;4-Piperidinamine, 1-(6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolinyl)-N-(tetrahydro-2H-pyran-4-yl)-;1-(6-Ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)piperidin-4-amine;1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;navacaprant [INN];NMRA-140;CHEMBL4592045;SCHEMBL20670520;GTPL10452;BTRX335140;DTXSID401104655;BCP32121;CYM53093;EX-A5654;BDBM50531908;compound 58 [PMID: 30707578];MS-28252;HY-124754;CS-0087593;F82370;""BTRX 335140; BTRX335140; CYM-53093; CYM 53093; CYM53093"";1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5- yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine"	453.254003	2.9873600000000016	positive	mcescaf	pluskal_nencka_mce_5001_P4_id
XXYGTCZJJLTAGH-UHFFFAOYSA-N	XXYGTCZJJLTAGH	Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1	Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1	1243244-14-5	"1243244-14-5;LGK-974;LGK974;2-(2',3-Dimethyl-[2,4'-bipyridin]-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide;WNT-974;WNT974;LGK 974;CHEBI:78030;LGK974 (WNT974);CHEMBL3188386;MFCD27501026;2-[5-Methyl-6-(2-methyl-4-pyridyl)-3-pyridyl]-N-(5-pyrazin-2-yl-2-pyridyl)acetamide;U27F40013Q;2-[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]-N-(5-pyrazin-2-ylpyridin-2-yl)acetamide;[2,4'-Bipyridine]-5-acetamide, 2',3-dimethyl-N-[5-(2-pyrazinyl)-2-pyridinyl]-;2-(2',3-Dimethyl-(2,4'-bipyridin)-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide;2-(2',3-dimethyl-2,4'-bipyridin-5-yl)-N-[5-(pyrazin-2-yl)pyridin-2-yl]acetamide;2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide;UNII-U27F40013Q;(2,4'-BIPYRIDINE)-5-ACETAMIDE, 2',3-DIMETHYL-N-(5-(2-PYRAZINYL)-2-PYRIDINYL)-;O50;PORCN Inhibitor IV;NVP-LGK974;MLS006011002;SCHEMBL1723611;WNT-974 [WHO-DD];GTPL11167;HMS3653G11;BCP08495;EX-A1402;LGK-974 (WNT974);BBL102809;BDBM50133870;CS3177;NSC777639;s7143;STL556617;AKOS025211913;CCG-264701;DB12561;NSC-777639;SB19314;NCGC00347950-01;NCGC00347950-02;NCGC00347950-07;NCGC00347950-11;AC-30231;HY-17545;MS-20504;SMR004702800;SW211728-2;J3.551.731F;A890524;AU-004/43508401;J-005066;Q27147596;""LGK 974;LGK974; WNT974; WNT 974; WNT-974"";""2-(2',3-diMethyl-[2,4'-bipyridin]-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetaMide;LGK974"""	396.169859	2.48886	both	mcescaf	pluskal_nencka_mce_5001_P4_id
WZXVKFIBUSGTCO-UHFFFAOYSA-N	WZXVKFIBUSGTCO	COc1cc2c(cc1)n1c(=O)n(-c3cc(Cl)ccc3)c(=O)nc1s2	COc1cc2c(cc1)n1c(=O)n(-c3cc(Cl)ccc3)c(=O)nc1s2	PDE11-IN-1	PDE11-IN-1;3-(3-chlorophenyl)-8-methoxy-2H-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4(3H)-dione;522652-41-1;3-(3-chlorophenyl)-8-methoxy-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4-dione;WZXVKFIBUSGTCO-UHFFFAOYSA-N;CHEMBL3935458;SCHEMBL14998931;BDBM189310;STK789116;AKOS001683341;MS-25673;HY-128234;CS-0095637;EU-0082107;AJ-292/41685994;US9173884, BC11-19-5;Fluorene-2,4-dione, 3-(3-chlorophenyl)-7-methoxy-9-thia-1,3,4a-triaza-	359.01314	3.2268300000000014	positive	mcescaf	pluskal_nencka_mce_5001_P4_id
FFBDFADSZUINTG-UHFFFAOYSA-N	FFBDFADSZUINTG	CCCn1c(=O)c2c(nc(C3CCCC3)[nH]2)n(CCC)c1=O	CCCn1c(=O)c2c(nc(C3CCCC3)[nH]2)n(CCC)c1=O	8-Cyclopentyl-1,3-dipropylxanthine	"8-Cyclopentyl-1,3-dipropylxanthine;DPCPX;102146-07-6;8-cyclopentyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione;1,3-dipropyl-8-cyclopentylxanthine;1,3-Dpcpx;PD-116948;PD-116,948;GNF-PF-2224;8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione;PD 116948;dipropylcyclopentylxanthine;UNII-9PTP4FOI9E;9PTP4FOI9E;CHEMBL183;MLS000069347;8-Cyclopentyl-3,7-dihydro-1,3-dipropyl-1H-purin-2,6-dione;CHEBI:73282;1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX];SMR000058434;8-cyclopentyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione;1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dipropyl-;Spectrum_000271;Tocris-0439;Opera_ID_160;Lopac-C-101;Spectrum2_001808;Spectrum3_001073;Spectrum4_001228;Spectrum5_001887;[DPCPX];D0K0OT;D0OW4Q;Lopac0_000381;BSPBio_002686;GTPL386;KBioGR_001696;KBioSS_000751;MLS001076525;DivK1c_000177;SCHEMBL382422;SPECTRUM2300063;SPBio_001795;SCHEMBL1094807;SCHEMBL12648692;BCBcMAP01_000212;BDBM21173;HMS500I19;KBio1_000177;KBio2_000751;KBio2_003319;KBio2_005887;KBio3_001906;DTXSID50144706;FFBDFADSZUINTG-UHFFFAOYSA-N;NINDS_000177;GLXC-25218;HMS2235C14;HMS3261M03;HMS3266O21;HMS3369D05;HMS3411K21;HMS3675K21;EX-A7108;""DPCPX; PD 116,948"";Tox21_500381;CCG-39732;HB2094;MFCD00055117;PDSP1_000448;PDSP1_001208;PDSP2_000446;PDSP2_001192;AKOS015900114;AKOS024458134;CCG-221685;DB12946;EX-3308;LP00381;SDCCGSBI-0050368.P003;IDI1_000177;NCGC00015177-01;NCGC00015177-02;NCGC00015177-03;NCGC00015177-04;NCGC00015177-05;NCGC00015177-06;NCGC00015177-07;NCGC00015177-08;NCGC00015177-09;NCGC00015177-10;NCGC00015177-11;NCGC00015177-16;NCGC00023294-02;NCGC00023294-04;NCGC00023294-05;NCGC00023294-06;NCGC00023294-07;NCGC00261066-01;PD116948;8-Cyclopentyl-1,3-dipropylxanthine, solid;HY-100937;LS-126534;8-Cyclopentyl-1,3-dipropylxanthine [DPCPX];CS-0020608;EU-0100381;FT-0621530;PD 116,948;A16104;L000233;SR-01000003000;SR-01000075202;Q5280076;SR-01000003000-2;SR-01000075202-1;W-200660;BRD-K01824921-001-02-9;BRD-K01824921-001-10-2;8-cyclopentyl-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione"	304.189926	3.680550000000002	both	mcescaf	pluskal_nencka_mce_5001_P4_id
YEJCDKJIEMIWRQ-UHFFFAOYSA-N	YEJCDKJIEMIWRQ	O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1	O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1	Linopirdine	Linopirdine;105431-72-9;Dup 996;DuP-996;1,3-Dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)-2H-indol-2-one;1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;1-Phenyl-3,3-bis(pyridin-4-ylmethyl)indolin-2-one;1-Phenyl-3,3-bis(4-pyridinylmethyl)-2-indolinone;I5TB3NZ94T;NCGC00015590-03;DTXSID6045163;CHEBI:34823;2H-Indol-2-one, 1,3-dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)-;DTXCID4025163;Linopirine;Linopirdine [USAN:INN];AVIVA;CAS-105431-72-9;UNII-I5TB3NZ94T;SR-01000075324;Tocris-1999;Lopac-L-134;LINOPIRDINE [INN];Linopirdine (USAN/INN);LINOPIRDINE [USAN];LINOPIRDINE [MART.];1-phenyl-3,3-bis(4-pyridylmethyl)indolin-2-one;3,3-bis(4-pyridylmethyl)-1-phenylindolin-2-one;Lopac0_000732;LINOPIRDINE [WHO-DD];MLS000862189;SCHEMBL122699;DuP 996DuP 996;CHEMBL319111;GTPL2599;Linopirdine, >=98% (HPLC);HMS2233C05;HMS3262C06;HMS3370B17;Tox21_110177;Tox21_500732;MFCD00867216;Tox21_110177_1;CCG-204817;DB13806;HY-W020468;LP00732;SDCCGSBI-0050710.P002;NCGC00015590-01;NCGC00015590-02;NCGC00015590-04;NCGC00015590-05;NCGC00015590-06;NCGC00015590-07;NCGC00015590-10;NCGC00025338-01;NCGC00025338-02;NCGC00025338-03;NCGC00261417-01;AS-16868;SMR000326952;CS-0039654;EU-0100732;D04741;W12323;3,3-Bis (4-pyridylmethyl)-1-phenylindolin-2-one;3,3-bis(4-pyridinylmethyl)-1-phenylindolin-2-one;Q6554730;SR-01000075324-1;BRD-K59332007-300-01-9;2H-Indol-2-one,1,3-dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)-;FCC	391.168462	3.952750000000002	positive	mcescaf	pluskal_nencka_mce_5001_P4_id
QQGWEXFLMJGCAL-UHFFFAOYSA-N	QQGWEXFLMJGCAL	Cc1ccc(Sc2c3cc(C(N)=O)sc3cnc2)cc1	Cc1ccc(Sc2c3cc(C(N)=O)sc3cnc2)cc1	251992-66-2	251992-66-2;A-205804;4-(p-tolylthio)thieno[2,3-c]pyridine-2-carboxamide;A 205804;4-[(4-methylphenyl)thio]thieno[2,3-c]pyridine-2-carboxamide;TP7TB1SSZD;CHEMBL267678;A205804;4-((4-Methylphenyl)thio)thieno(2,3-C)pyridine-2-carboxamide;4-(4-methylphenyl)sulfanylthieno[2,3-c]pyridine-2-carboxamide;Thieno(2,3-C)pyridine-2-carboxamide, 4-((4-methylphenyl)thio)-;Thieno[2,3-c]pyridine-2-carboxamide, 4-[(4-methylphenyl)thio]-;UNII-TP7TB1SSZD;SCHEMBL7057661;DTXSID80179864;CHEBI:114180;HMS3269O07;HMS3413F09;HMS3651P04;HMS3677F09;BCP06441;BKA99266;EX-A1788;BDBM50098512;MFCD09038566;s2885;AKOS024457147;CCG-267472;NCGC00167761-01;NCGC00167761-02;NCGC00167761-04;AC-33049;AS-71317;DA-35361;HY-100226;CS-0018356;FT-0750798;SW219899-1;T3498;EC-000.2377;D83118;A919378;J-015866;BRD-K77627880-001-01-6;Q27195214;4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxylic acid amide;4-[(4-METHYLPHENYL)SULFANYL]THIENO[2,3-C]PYRIDINE-2-CARBOXAMIDE	300.039105	3.1009600000000006	both	mcescaf	pluskal_nencka_mce_5001_P4_id
INZLPWNLEIAYQY-UHFFFAOYSA-N	INZLPWNLEIAYQY	Cc1cc2c(cc1)n(CC(=O)N1CCCCC1)c(=O)c(S(=O)(=O)c1ccccc1)c2	Cc1cc2c(cc1)n(CC(=O)N1CCCCC1)c(=O)c(S(=O)(=O)c1ccccc1)c2	3-(BENZENESULFONYL)-6-METHYL-1-[2-OXO-2-(PIPERIDIN-1-YL)ETHYL]-1,2-DIHYDROQUINOLIN-2-ONE	3-(BENZENESULFONYL)-6-METHYL-1-[2-OXO-2-(PIPERIDIN-1-YL)ETHYL]-1,2-DIHYDROQUINOLIN-2-ONE;AKOS002152513;BRD-K38014264-001-01-1	424.145678	3.3559600000000023	positive	mcescaf	pluskal_nencka_mce_5001_P4_id
YOTYOLAQLQYDTO-UHFFFAOYSA-N	YOTYOLAQLQYDTO	Cc1c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccco3)CC2)cc(-c2noc(C(C)C)n2)s1	Cc1c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccco3)CC2)cc(-c2noc(C(C)C)n2)s1	N-[(FURAN-2-YL)METHYL]-N-METHYL-1-({2-METHYL-5-[5-(PROPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]THIOPHEN-3-YL}SULFONYL)PIPERIDINE-4-CARBOXAMIDE	N-[(FURAN-2-YL)METHYL]-N-METHYL-1-({2-METHYL-5-[5-(PROPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]THIOPHEN-3-YL}SULFONYL)PIPERIDINE-4-CARBOXAMIDE;SCHEMBL18504177;AKOS021817704	492.150112	3.2300600000000017	positive	mcescaf	pluskal_nencka_mce_5001_P4_id
KXQCJZMINVEAEU-KDURUIRLSA-N	KXQCJZMINVEAEU	COc1ccc(CNC(=O)N2CC3CN(S(=O)(=O)c4cccc(F)c4)CC(C2)O3)cc1	COc1ccc(CNC(=O)N2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)C[C@H](C2)O3)cc1	7-(3-FLUOROBENZENESULFONYL)-N-[(4-METHOXYPHENYL)METHYL]-9-OXA-3,7-DIAZABICYCLO[3.3.1]NONANE-3-CARBOXAMIDE	7-(3-FLUOROBENZENESULFONYL)-N-[(4-METHOXYPHENYL)METHYL]-9-OXA-3,7-DIAZABICYCLO[3.3.1]NONANE-3-CARBOXAMIDE;AKOS021842103	449.14207	1.19267	both	mcescaf	pluskal_nencka_mce_5001_P5_id
DCAATVPWQXFWQE-UHFFFAOYSA-N	DCAATVPWQXFWQE	Cc1cc(C2CC(=O)c3c(C)nc(N4CCN(CCO)CC4)nc3C2)ccc1	Cc1cc(C2CC(=O)c3c(C)nc(N4CCN(CCO)CC4)nc3C2)ccc1	2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-7-(3-methylphenyl)-7,8-dihydroquinazolin-5(6H)-one	2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-7-(3-methylphenyl)-7,8-dihydroquinazolin-5(6H)-one;940995-66-4;STK320957;AKOS002280146;AKOS016248673;2-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-4-METHYL-7-(3-METHYLPHENYL)-5,6,7,8-TETRAHYDROQUINAZOLIN-5-ONE	380.221226	1.4662799999999994	positive	mcescaf	pluskal_nencka_mce_5001_P5_id
SERZZFIQTLXHAG-UHFFFAOYSA-N	SERZZFIQTLXHAG	COc1cc2c(cc1)n(Cc1ccc(F)cc1)c1c2nnc(SCCN2CCOCC2)n1	COc1cc2c(cc1)n(Cc1ccc(F)cc1)c1c2nnc(SCCN2CCOCC2)n1	5-(4-fluorobenzyl)-8-methoxy-3-{[2-(4-morpholinyl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole	5-(4-fluorobenzyl)-8-methoxy-3-{[2-(4-morpholinyl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole;921135-12-8;4-[2-[[5-[(4-fluorophenyl)methyl]-8-methoxy-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]morpholine;STK617893;AKOS005551992;AO-022/43451975;5-(4-fluorobenzyl)-8-methoxy-3-{[2-(morpholin-4-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole;Row192349	453.163474	2.11783	missing	mcescaf	pluskal_nencka_mce_5001_P5_id
USXVVMGRBSKLRD-UHFFFAOYSA-N	USXVVMGRBSKLRD	O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2c1c1c(CN(Cc3ccccc3)CC1)s2	O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2c1c1c(CN(Cc3ccccc3)CC1)s2	7-benzyl-2-{[(4-chlorophenyl)sulfonyl]methyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one	7-benzyl-2-{[(4-chlorophenyl)sulfonyl]methyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one;AR-434/42807197;11-benzyl-5-[(4-chlorophenyl)sulfonylmethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;Row232883	485.063461	4.314820000000004	both	mcescaf	pluskal_nencka_mce_5001_P5_id
PTXGVMJVLSZIIH-UHFFFAOYSA-N	PTXGVMJVLSZIIH	CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NC2CC(C)(C)NC(C)(C)C2)C1	CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NC2CC(C)(C)NC(C)(C)C2)C1	4,4-dimethyl-6-oxo-N-phenyl-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-1-cyclohexene-1-carbothioamide	4,4-dimethyl-6-oxo-N-phenyl-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-1-cyclohexene-1-carbothioamide;4,4-dimethyl-6-oxo-N-phenyl-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclohex-1-ene-1-carbothioamide;AJ-292/41602621;MLS000677490;CHEMBL3210883;HMS2623K04;STK069772;AKOS001657171;4,4-dimethyl-6-oxo-N-phenyl-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclohexene-1-carbothioamide;SMR000271669;EU-0014019;Row141141	413.250084	4.587290000000004	positive	mcescaf	pluskal_nencka_mce_5001_P5_id
KITZSCULEBSBCO-UHFFFAOYSA-N	KITZSCULEBSBCO	O=S(=O)(Nc1ccc(Oc2cnccc2)cc1)c1cc2c(cc1)CCNC2	O=S(=O)(Nc1ccc(Oc2cnccc2)cc1)c1cc2c(cc1)CCNC2	2034313-96-5	"2034313-96-5;Row85327;N-(4-(pyridin-3-yloxy)phenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide hydrochloride;N-[4-(pyridin-3-yloxy)phenyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide hydrochloride;AKOS026699873;F9994-0149;""N-(4-pyridin-3-yloxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride"""	381.114712	1.79754	negative	mcescaf	pluskal_nencka_mce_5001_P5_id
JRRUSQGIRBEMRN-HNNXBMFYSA-N	JRRUSQGIRBEMRN	COc1c(O)cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC	COc1c(O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC	3-Desmethylcolchicine	3-Desmethylcolchicine;3-Demethylcolchicine;7336-33-6;3-Demethyl Colchicine;O3-Demethylcolchicine;(-)-3-demethylcolchicine;3-O-Demethylcolchicine;Colchicine, O(3)-demethyl-;Desmethylcolchicine;NSC172946;3-DESMETHYLCOLCHICIN;C939KS8QEL;CHEMBL1081;N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;NSC-172946;O3-Demethyl colchicine;Colchiciine, 3-desmethyl-;N-[(7S,12aRa)-3-Hydroxy-1,2,10-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide (3-O-Demethylcolchicine);Colchicine, O(sup 3)-demethyl-;MLS002703022;COLCHICINE,3-DESMETHYL;NSC 50164;UNII-C939KS8QEL;NSC 172946;3-Demethyl-(-)-colchicine;COLCHICINE, 3-O-DEMETHYL-;Benzoheptalen-9(5H)-one, 7-acetamido-6,7-dihydro-, L-;Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S);cid_494161;3-O-DEMETHYL COLCHICINE;SCHEMBL12246871;COLCHICINE, O3-DEMETHYL-;DTXSID30223604;JRRUSQGIRBEMRN-HNNXBMFYSA-N;BDBM50014866;AKOS040763648;HY-W021267;Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-;AS-83238;N-(5,6,7,9-Tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide (S)-;NCI60_001400;PD011312;COLCHICINE IMPURITY E [EP IMPURITY];Q27275337;N-(3-Hydroxy-1,2,10-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide;160338-75-0;ACETAMIDE, N-((7S)-5,6,7,9-TETRAHYDRO-3-HYDROXY-1,2,10-TRIMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)-;Acetamide,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-;N-[(7S)-5,6,7,9-Tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl]acetamide;N-[(7S,12aM)-3-hydroxy-1,2,10-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide	385.152537	1.1294099999999998	both	mcescaf	pluskal_nencka_mce_5001_P5_id
LIIIRHQRQZIIRT-XLPZGREQSA-N	LIIIRHQRQZIIRT	Nc1c2c(I)cn(C3CC(O)C(CO)O3)c2ncn1	Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1	166247-63-8	166247-63-8;(2R,3S,5R)-5-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol;7-Deaza-2'-deoxy-7-iodoadenosine;7-Deaza-7-Iodo-2'-deoxyadenosine;7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-iodo-;(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;LIIIRHQRQZIIRT-XLPZGREQSA-N;SCHEMBL6061826;CHEMBL4540304;MFCD07778650;AKOS027322403;AM10117;HY-W048490;AS-73878;PD167447;CS-0100779;F16244;A897939;J-700376;4-Amino-7-(2-deoxy-beta-D-erythropentofuranosyl) -5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-Amino-7-(2-deoxy-beta-D-erythropentofuranosyl)-5-iodo-7H-pyrrolo [2,3-d]pyrimidine;4-amino-7-(2-deoxy-beta-d-erythropentofuranosyl)-5-iodo-7h-pyrrolo[2,3-d]pyrimidine;7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(2-deoxy-|A-D-erythro-pentofuranosyl)-5-iodo-;(2R,3S,5R)-5-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-(hydroxymethyl)oxolan-3-ol	376.003238	-0.5502300000000004	both	mcescaf	pluskal_nencka_mce_5001_P5_id
QNZCBYKSOIHPEH-UHFFFAOYSA-N	QNZCBYKSOIHPEH	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	Apixaban	"Apixaban;503612-47-3;Eliquis;BMS-562247;BMS-562247-01;BMS 562247-01;1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide;1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide;1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide;3Z9Y7UWC1J;CHEMBL231779;CHEBI:72296;C25H25N5O4;Apixaban (BMS 562247-01);BMS562247-01;1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide;1-(4-Methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid amide;1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;Apixaban [USAN];GG2;Eliquis (TN);UNII-3Z9Y7UWC1J;apixabanum;Apixaban (JAN/USAN/INN);Apixaban [USAN:INN:JAN];HSDB 8223;Apixaban- Bio-X;Apixaban(BMS-562247-01);Apixaban-[d3];BMS 562247;APIXABAN [INN];APIXABAN [JAN];APIXABAN [MI];APIXABAN [VANDF];APIXABAN [MART.];APIXABAN [WHO-DD];Apixaban - Adooq Bioscience;APIXABAN [EMA EPAR];MLS006010026;SCHEMBL118023;APIXABAN [ORANGE BOOK];GTPL6390;Apixaban,BMS-562247-01;BDBM19023;AMY1826;DTXSID80436500;EX-A048;2p16;BCPP000396;HMS3655O07;BCP02451;503612-47-3, Eliquis,;BMS562247;MFCD11977295;NSC784102;s1593;AKOS005146204;BCP9000310;CCG-229675;CS-0401;DB06605;ME-0152;NSC-784102;PB10976;NCGC00346555-01;NCGC00346555-02;NCGC00346555-05;NCGC00346555-08;AC-26301;BM164185;HY-50667;SMR004676529;FT-0686944;SW220177-1;D03213;AB01565766_02;AR-270/43507990;Q414462;J-200194;Z195110238;1-(4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXOPIPERIDIN-1-YL)PHENYI)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO(3,4-C)PYRIDINE-3-CARBOXAMIDE;1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4c)pyridine-3-carboxamide;1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo piperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide;1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxamide;""1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide?BMS-562247; BMS-562247-01"";1H-PYRAZOLO(3,4-C)PYRIDINE-3-CARBOXAMIDE, 4,5,6,7-TETRAHYDRO-1-( 4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXO-1-PIPERIDINYL)PHENYL)-;1H-Pyrazolo(3,4-c)pyridine-3-carboxamide,4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-"	459.190654	1.1218300000000003	positive	mcescaf	pluskal_nencka_mce_5001_P6_id
TVFGCDQPUZGXMQ-UHFFFAOYSA-N	TVFGCDQPUZGXMQ	CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Br)cn3)c(F)cc1	CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Br)cn3)c(F)cc1	918504-27-5	918504-27-5;N-(3-(5-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide;B-Raf IN 11;ZINC72115182;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;1-Propanesulfonamide, N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-;MFCD18207768;1-Propanesulfonamide, N-(3-((5-bromo-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-;1-propanesulfonamide,n-(3-((5-bromo-1h-pyrrolo[2,3-b]pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-;1-Propanesulfonamide,N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-;EC 806-749-7;SCHEMBL294160;DTXSID30475207;TVFGCDQPUZGXMQ-UHFFFAOYSA-N;BCP12307;CS-M1934;AKOS015994771;LE-0047;AC-26960;HY-77113;SY103178;FT-0760236;F18814;A860213;N-[3-(5-Bromo-7-azaindole-3-carbonyl)-2,4-difluorophenyl]-1-propanesulfonamide;propane-1-sulfonic acid [3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-carbonyl)-2,4-difluoro-phenyl]-amide;propane-1-sulfonic acid [3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]-amide;propane-1-sulfonic acid [3-(5-bromo-1h-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]amide;Propane-1-sulfonic acid [3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]amide;propane-1-sulfonic acid[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]-amide	456.990731	3.067850000000001	both	mcescaf	pluskal_nencka_mce_5001_P6_id
LBXHRAWDUMTPSE-AOOOYVTPSA-N	LBXHRAWDUMTPSE	CC1CCCC(C)N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1	C[C@@H]1CCC[C@H](C)N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1	clopamide	"clopamide;636-54-4;Brinaldix;Aquex;Clopamidum;Adurix;Chlosudimeprimyl;Brinedine;Clopamida;Clopamidum [INN-Latin];Clopamida [INN-Spanish];C14H20ClN3O3S;DT 327;Clopamide [USAN:INN:BAN];Benzamide, 3-(aminosulfonyl)-4-chloro-N-(2,6-dimethyl-1-piperidinyl)-, cis-;EINECS 211-261-7;UNII-17S83WON0I;MLS000028574;17S83WON0I;4-Chloro-N-(2,6-dimethylpiperidino)-3-sulfamoylbenzamide;4-Chloro-N-(cis-2,6-dimethylpiperidin-1-yl)-3-sulfamoylbenzamide;SMR000058988;4-chloro-N-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-sulfamoylbenzamide;DT-327;NCGC00016527-01;CAS-636-54-4;Prestwick_756;Aquex (TN);CLOPAMIDE [INN];Opera_ID_854;CLOPAMIDE [MI];Clopamide (USAN/INN);Prestwick3_000354;CLOPAMIDE [MART.];CLOPAMIDE [WHO-DD];BSPBio_000447;""Adurix; Aquex; Brinaldix; Chlosudimeprimyl;Clopamidum; DT 327"";Clopamide [USAN:BAN:INN];Benzamide, 4-chloro-N-(2,6-dimethylpiperidino)-3-sulfamoyl-, cis-;BPBio1_000493;SCHEMBL1650071;CLOPAMIDE [EP IMPURITY];Clopamide for system suitability;CHEMBL1605650;CLOPAMIDE [EP MONOGRAPH];CHEBI:94521;HMS2089J21;HMS2096G09;HMS2233A22;HMS3713G09;HY-B1477;C14-H20-Cl-N3-O3-S;s4316;AKOS015909713;CCG-220354;CS-O-06265;DB13792;Benzamide,3-(aminosulfonyl)-4-chloro-N-[(2R,6S)-2,6-dimethyl-1-piperidinyl]-, rel-;rel-3-(Aminosulfonyl)-4-chloro-N-[(2R,6S)-2,6-dimethyl-1-piperidinyl]benzamide;NCGC00016527-02;NCGC00016527-06;NCGC00018272-01;LS-25644;CS-0013176;D02460;F82063;SR-01000003155;SR-01000003155-2;BRD-K15567837-001-02-1;Clopamide, European Pharmacopoeia (EP) Reference Standard;4-chloro-N-(2,6-dimethyl-1-piperidyl)-3-sulfamoyl-benzamide;cis-1-(4-chloro-3-sulfamoylbenzamido)-2,6-dimethylpiperidine;4-chloro-N-((2S,6R)-2,6-dimethylpiperidin-1-yl)-3-sulfamoylbenzamide;4-chloro-N-[(2S,6R)-2,6-dimethyl-1-piperidinyl]-3-sulfamoylbenzamide;Benzamida, 3-(aminosulfonilo)-4-cloro-N-[(2R, 6S)-2,6-dimetil-1-piperidinil]-, rel-;Benzamide, 3-(aminosulfonyl)-4-chloro-N-[(2R,6S)-2,6-dimethyl-1-piperidinyl]-, rel-;Clopamide for system suitability, European Pharmacopoeia (EP) Reference Standard"	345.09139	1.73238	both	mcescaf	pluskal_nencka_mce_5001_P6_id
DTGLZDAWLRGWQN-UHFFFAOYSA-N	DTGLZDAWLRGWQN	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	Prasugrel	Prasugrel;150322-43-3;Effient;Efient;CS-747;Prasugrel (Effient);5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate;LY-640315;LY640315;CS 747;Pcr 4099;5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate;CHEBI:87723;34K66TBT99;5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate;NSC-759625;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone;Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-;Prasita;Prasugrel [INN];Ethanone, 2-(2-(acetyloxy)-6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)-1-cyclopropyl-2-(2-fluorophenyl)-;SMR002533665;UNII-34K66TBT99;Prasugrel [INN:BAN];NCGC00188690-01;NCGC00188690-02;HSDB 7995;Prasugrel- Bio-X;Prasugrel-[d5];2-(2-(ACETYLOXY)-6,7-DIHYDROTHIENO(3,2-C)PYRIDIN-5(4H)-YL)-1-CYCLOPROPYL-2-(2-FLUOROPHENYL)ETHANONE;5-(2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE;PRASUGREL [MI];PRASUGREL [VANDF];PRASUGREL [WHO-DD];PRASUGREL [EMA EPAR];MLS003882595;MLS006012001;SCHEMBL245032;GTPL7562;CHEMBL1201772;Prasugrel, >=98% (HPLC);SCHEMBL14112007;DTXSID70861544;HMS3604B09;HMS3654D09;HMS3884I07;ACT06208;BCP01882;FD7194;MFCD09954140;s1258;STL232602;ZB0747;AKOS015841187;AC-1640;CCG-268338;CS-0657;DB06209;KS-5301;NSC 759625;PB23765;SB20805;NCGC00188690-03;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;2-acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine;BP164290;HY-15284;AM20090728;FT-0650150;P2040;SW219175-1;AB01274761-01;AB01274761_02;EN300-7385894;A809033;AR-270/43507998;Q416232;Q-101872;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[4,5-c]pyridin-2-yl] acetate;2-ACETOXY-5-(.ALPHA.-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO-(3,2-C)PYRIDINE;2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c] pyridine;2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)4,5,6,7-tetrahydrothieno[3,2-c]pyridine;2-acetyloxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine;2-acetyloxy-5-(alpha-cycloproylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-C]pyridine;5-((1RS)-2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE;5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylacetate;Acetic acid 5-[2-cyclopropyl-1-(2-fluoro-phenyl)-2-oxo-ethyl]-4,5,6,7-tetrahydro-thieno[3,2-c]pyridin-2-yl ester	373.114793	3.2644600000000024	positive	mcescaf	pluskal_nencka_mce_5001_P6_id
SZWKGOZKRMMLAJ-UHFFFAOYSA-N	SZWKGOZKRMMLAJ	CC1(C)CCC(C)(C)c2c1ccc(C(=O)Nc1ccc(C(=O)O)cc1)c2	CC1(C)CCC(C)(C)c2c1ccc(C(=O)Nc1ccc(C(=O)O)cc1)c2	AM580	AM580;102121-60-8;Am 580;AM-580;Ro 40-6055;CD-336;4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carboxamido)benzoic acid;4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid;CD 336;DTXSID5040758;NSC608001;VZ5S5G9ZFZ;CHEMBL69367;AM580 (GMP);CHEBI:64210;CD336;4-[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carboxamido]benzoic acid;Ro-40-6055;SR-01000597463;UNII-VZ5S5G9ZFZ;BRN 3565084;4-((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carboxamido)benzoic acid;EQN;MFCD00673916;Ro406055;Tocris-0760;Spectrum5_001941;4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid;4-((5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl)aminobenzoic acid;CBiol_001850;BSPBio_001527;KBioGR_000247;KBioSS_000247;SCHEMBL726740;BML2-E09;GTPL2647;DTXCID3020758;KBio2_000247;KBio2_002815;KBio2_005383;KBio3_000493;KBio3_000494;EX-A843;BCPP000411;Bio1_000136;Bio1_000625;Bio1_001114;Bio2_000247;Bio2_000727;HMS1361M09;HMS1791M09;HMS1989M09;HMS3266B10;HMS3402M09;HMS3411H13;HMS3675H13;BCP03051;Tox21_300780;BDBM50052414;HY-10475G;s2933;AKOS024458635;BCP9000281;CS-3251;NSC 608001;NSC-608001;Benzoic acid, 4-((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl)amino-;IDI1_033997;NCGC00024774-01;NCGC00024774-02;NCGC00024774-03;NCGC00024774-04;NCGC00024774-05;NCGC00024774-06;NCGC00024774-07;NCGC00254684-01;AC-35324;AM580, >=98% (HPLC);AS-16835;DA-21728;HY-10475;NCI60_004717;BCP0726000221;CAS-102121-60-8;CS-0622773;FT-0738259;J-000631;SR-01000597463-1;SR-01000597463-3;BRD-K06854232-001-02-5;Q27088586;4-[(1,1,4,4-tetramethyltetralin-6-carbonyl)amino]benzoic acid;4-(((5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)carbonyl)amino)benzoic acid;4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene-7-carboxamido)benzoic acid;4-(5,5,8,8-Tetramethyl-5,6,7,8-Tetrahydronaphthalene-2-Carbox Amido)Benzoic Acid;4-(5,6,7,8-tetrahydro-5,5,8,8-tetramethylnaphthalene-2-carboxamido)benzoic acid;4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-amino]-benzoic acid;4-[(5,5,8,8-tetramethyl6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid;Benzoic acid,5',8',8'-tetramethyl-5',6',7',8'-tetrahydro-2'- naphthyl)amino)-:;Benzoic acid, 4((5',5',8',8'-tetramethyl-5',6',7', 8'-tetrahydro-2'- naphthyl)amino)-:;Benzoic acid, 4-[[(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]-;Benzoic acid, 4-[[(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]-?	351.183444	4.386650000000003	both	mcescaf	pluskal_nencka_mce_5001_P6_id
CVRXLMUYFMERMJ-UHFFFAOYSA-N	CVRXLMUYFMERMJ	c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1	c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1	TPEN	TPEN;16858-02-9;N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine;TPEDA;N1,N1,N2,N2-Tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;N,N,N',N'-tetrakis(2-pyridylmethyl)ethane-1,2-diamine;MFCD00036918;R9PTU1U29I;1,2-Ethanediamine, N,N,N',N'-tetrakis(2-pyridinylmethyl)-;CHEBI:88217;N,N,N',N'-Tetrakis(2-pyridinylmethyl)-1,2-ethanediamine;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine;UNII-R9PTU1U29I;N,N,N',N'-Tetrakis(2-pyridyl-methyl)ethylenediamine;TPEN [MI];1,2-Ethanediamine, N,N,N',N'-tetrakis(2-pyridinylmethyl)-, (OC-6-11)-;BSPBio_001186;KBioGR_000526;KBioSS_000526;SCHEMBL231092;CHEMBL1472575;KBio2_000526;KBio2_003094;KBio2_005662;KBio3_000951;KBio3_000952;DTXSID50168583;BDBM367675;Bio1_000452;Bio1_000941;Bio1_001430;Bio2_000433;Bio2_000913;HMS1362L07;HMS1792L07;HMS1990L07;HMS3403L07;BCP21291;EX-A1234;US10227327, TPEN;s6962;AKOS015903640;CS-6042;ETHYL2,4-DIFLUOROBENZOYLACETATE;IDI1_002188;NCGC00163483-01;NCGC00163483-02;AC-27933;AS-70319;SY052905;HY-100202;TPEN - CAS 16858-02-9;FT-0675081;T1487;n,n,n,n-tetrakis(2-pyridylmethyl)ethylenediamine;A907766;J-010468;BRD-K10385824-001-02-8;N,N,N',N'-Tetrakis (2-pyridylmethyl)-ethylenediamine;Q27160135;N,N,N',N'-Tetrakis(2-pyridylmethyl)-1,2-diaminoethane;1,2-Ethanediamine,N,N,N',N'-tetrakis(2-pyridinylmethyl)-;N,N,N',N'-Tetrakis(2-pyridylmethyl)-1,2-ethylenediamine;1,2-Ethanediamine, N^1,N^1,N^2,N^2-tetrakis(2-pyridinylmethyl)-;(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)bis[(pyridin-2-yl)methyl]amine;N(1),N(1),N(2),N(2)-tetrakis[(pyridin-2-yl)methyl]ethane-1,2-diamine;N,N,N inverted exclamation mark ,N inverted exclamation mark -Tetrakis(2-pyridylmethyl)ethylenediamine	424.237545	3.752360000000003	positive	mcescaf	pluskal_nencka_mce_5001_P6_id
WHQKQLOCAHOZPM-UHFFFAOYSA-N	WHQKQLOCAHOZPM	CCn1ncc(Br)c1C(=O)Nc1c(C(=O)OC)scc1	CCn1ncc(Br)c1C(=O)Nc1c(C(=O)OC)scc1	methyl 3-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-2-thiophenecarboxylate	methyl 3-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-2-thiophenecarboxylate;Oprea1_723942;STK959819;AKOS003759884;methyl 3-[(4-bromo-2-ethylpyrazole-3-carbonyl)amino]thiophene-2-carboxylate;AK-968/15607166;methyl 3-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-2-carboxylate;Row156165	356.978274	2.2758700000000003	missing	mcescaf	pluskal_nencka_mce_5001_P6_id
YNJWSNFYRPLQOO-UHFFFAOYSA-N	YNJWSNFYRPLQOO	O=C(CCCCCC(=O)NN=C1CCCCC1)NN=C1CCCCC1	O=C(CCCCCC(=O)NN=C1CCCCC1)NN=C1CCCCC1	N'~1~,N'~7~-dicyclohexylideneheptanedihydrazide	N'~1~,N'~7~-dicyclohexylideneheptanedihydrazide;N,N'-bis(cyclohexylideneamino)heptanediamide;STK315699;AKOS003890020;AK-968/40641179;N'~1~,N'~7~-DICYCLOHEXYLIDENHEPTANEDIHYDRAZIDE;Row158103	348.252526	3.8095000000000026	missing	mcescaf	pluskal_nencka_mce_5001_P6_id
HRLSSWVGYWKSHO-UHFFFAOYSA-N	HRLSSWVGYWKSHO	C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I	C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I	N-[3-ethoxy-5-iodo-4-(2-propynyloxy)benzyl]-N-(4-fluorophenyl)amine	N-[3-ethoxy-5-iodo-4-(2-propynyloxy)benzyl]-N-(4-fluorophenyl)amine;N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-4-fluoroaniline;AH-487/42305912;Row137866	425.028805	3.092960000000001	both	mcescaf	pluskal_nencka_mce_5001_P7_id
CUIHSIWYWATEQL-UHFFFAOYSA-N	CUIHSIWYWATEQL	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Pazopanib	Pazopanib;444731-52-6;GW786034;5-((4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-yl)amino)-2-methylbenzenesulfonamide;GW 786034;790713-33-6;NSC-752782;7RN5DR86CK;GW 78603;GW-786034;5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide;DTXSID8048733;CHEBI:71219;NCGC00188865-01;5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide;5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide;5-[4-[(2,3-Dimethyl-2H-indazol-6-yl)-methyl-amino]-pyrimidin-2-ylamino]-2-methyl-benzenesulfonamide;DTXCID1028659;Pazopanib [INN];5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide;Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)methylamino)-2-pyrimidinyl)amino)-2-methyl-;Pazopanib (GW-786034);CAS-444731-52-6;Pazopanib [INN:BAN];UNII-7RN5DR86CK;pazopanibum;HSDB 8210;Pazopanib- Bio-X;Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-;MFCD11616589;GW 786034B;indazolylpyrimidine 13;Pazopanib (free base);Kinome_3790;GW780604;PAZOPANIB [MI];GW-780604;PAZOPANIB [VANDF];PAZOPANIB [WHO-DD];PAZOPANIB [EMA EPAR];5-(4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-ylamino)-2-methylbenzenesulfonamide;5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide;SCHEMBL588608;CHEMBL477772;GTPL5698;JMC514632 Compound 13;BDBM26474;cid_10113978;BCPP000129;HMS3244C21;HMS3244C22;HMS3244D21;HMS3656L14;HMS3745G05;BCP01839;EX-A1241;Tox21_113174;NSC752782;NSC800839;s3012;AKOS005145819;Tox21_113174_1;AC-8522;BCP9001053;CCG-265010;CS-0269;DB06589;NSC 752782;NSC-800839;SB17290;NCGC00188865-02;NCGC00188865-03;NCGC00188865-10;AS-11066;BD164238;HY-10208;AM20090659;FT-0659928;FT-0684794;SW218082-3;EN300-57325;A19406;P-6706;AB01273967-01;AB01273967-02;AB01273967_05;AB01273967_06;A839572;AR-270/43507999;Q-101400;Q7157043;BRD-K74514084-003-02-7;Z1541638525;5-(3-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)phenylamino)-2-methylbenzenesulfonamide;5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzenesulfonamide;5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide;5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide;5-[[4-[(2,3-dimethyl-6-indazolyl)-methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide	437.163394	0.97075	positive	mcescaf	pluskal_nencka_mce_5001_P7_id
ZBNZXTGUTAYRHI-UHFFFAOYSA-N	ZBNZXTGUTAYRHI	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Dasatinib	"Dasatinib;302962-49-8;Sprycel;BMS-354825;Dasatinib anhydrous;BMS 354825;BMS354825;Dasatinib (BMS-354825);Dasatinib (anhydrous);N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE;N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;anh. dasatinib;anhydrous dasatinib;dasatinib (anh.);CHEMBL1421;X78UG0A0RN;DTXSID4040979;CHEBI:49375;NSC732517;NSC-732517;NSC-759877;NCGC00181129-01;5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)-;DTXCID2020979;dasatinibum;BMS-354825 HYDRATE;C22H26ClN7O2S;5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-;SMR002529551;CAS-302962-49-8;302962-49-8 pound not863127-77-9;Dasatinib [USAN:INN];UNII-X78UG0A0RN;BMS Dasatinib;1N1;Kinome_3650;Dasatinib (JAN/INN);DASATINIB [INN];DASATINIB [MI];n-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide;Sprycel (Bristol Meyers);DASATINIB [WHO-DD];SCHEMBL8226;Dasatinib,BMS-354825;MLS003915609;MLS004774145;MLS006010904;Dasatinib - BMS-354825;GTPL5678;BDBM13216;cid_3062316;EX-A401;5-Thiazolecarboxamide, monohydrate;BCPP000263;HMS2043N05;HMS3244A05;HMS3244A06;HMS3244B05;HMS3265C19;HMS3265C20;HMS3265D19;HMS3265D20;HMS3654K05;HMS3744C11;Pharmakon1600-01502275;BCP01797;Tox21_112736;MFCD11046566;NSC759877;NSC800087;s1021;AKOS015902363;Tox21_112736_1;BCP9000589;BMS 345825;CCG-264779;CS-0100;DB01254;GS-6548;NSC-800087;SB17284;NCGC00181129-02;NCGC00181129-03;NCGC00181129-05;NCGC00181129-06;NCGC00181129-07;NCGC00181129-12;NCGC00181129-14;NCGC00181129-22;NCGC00481571-01;2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide;AC-22749;BCB03_000715;BMS 35482513;HY-10181;N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide;AM20080877;D5949;FT-0650671;SW208076-5;EC-000.2122;D-3307;D03658;EN300-123025;AB01273956-01;AB01273956-02;AB01273956_03;AR-270/43507994;Q419940;SR-00000000554;Q-101345;SR-00000000554-5;BRD-K49328571-001-05-1;BRD-K49328571-001-07-7;""BMS-354825;BMS354825;BMS 354825"";Z1546610486;N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl}amino)-1,3-thiazole-5-carboxamide;N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl)]-2-methyl-4-pyrimidinyl]amino)]-1,3-thiazole-5-carboxamide"	487.155722	1.62697	both	mcescaf	pluskal_nencka_mce_5001_P7_id
BQQYXPHRXIZMDM-UHFFFAOYSA-N	BQQYXPHRXIZMDM	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1	N-Desmethyl Imatinib	N-Desmethyl Imatinib;404844-02-6;N-Desmethylimatinib;Norimatinib;N Desmethyl imatinib;CGP-74588;UNII-6GOH0N63QD;6GOH0N63QD;CGP 74588;STI-50900;STI-509-00;Imatinib metabolite N-Desmethyl Imatinib;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;N-[4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-4-(1-piperazinylmethyl)-benzamide;Benzamide, N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-4-(1-piperazinylmethyl)-;CHEMBL2386594;N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide;N-Desmethyl Gleevec;SCHEMBL846536;CHEMBL3040018;DTXSID80193500;CHEBI:169508;AMY38986;CGP74588;HY-G0017;BDBM50434582;MFCD07369291;CGP-74588 (N-Desmethyl imatinib);AKOS024573735;NCGC00485941-01;AC-23925;AS-74968;n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-4-(piperazin-1-ylmethyl)-benzamide;FT-0666167;Q27264884;n-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-4-(1-piperazinylmethyl)benzamide;N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-4-piperazin-1-ylmethyl-benzamide	479.243359	2.5621400000000003	both	mcescaf	pluskal_nencka_mce_5001_P7_id
KVWDHTXUZHCGIO-UHFFFAOYSA-N	KVWDHTXUZHCGIO	Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1	Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1	olanzapine	"olanzapine;132539-06-1;Zyprexa;Olansek;Zalasta;Zyprexa Zydis;Zyprexa Velotab;Zyprexa Intramuscular;Zolafren;Zypadhera;LY-170053;Olanzapine Mylan;2-Methyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;Olzapin;Lanzac;Oferta;Olazax;Olanzapine Teva;Olazax Disperzi;LY 170053;Olanzapine Glenmark;C17H20N4S;2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine;Olanzapine cipla;LY170053;Olanzapine apotex;2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine;10H-thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-;CHEMBL715;N7U69T4SZR;2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine;CHEBI:7735;DTXSID9023388;olanzapina;NCGC00096077-03;10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-;5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),5,8,11,13-hexaene;DTXCID503388;olanzapinum;Midax;2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine;Olanzapine  Teva;SMR000466345;Olanzapine Neopharma;CAS-132539-06-1;SR-01000759343;Olanzapine Glenmark Europe;UNII-N7U69T4SZR;Olanzapin;ALKS-7921;HSDB 8155;Olanzapine [USAN:USP:INN:BAN];Olanzapine- Bio-X;MFCD00866702;Olanzapine (Zyprexa);KS-1090;OLANZAPINE [MI];OLANZAPINE [INN];OLANZAPINE [JAN];OLANZAPINE [USAN];OLANZAPINE [VANDF];GTPL47;2-Methyl-4-(4-methyl-1-piperazinyl)- 10H-thieno[2,3-b][1,5]benzodiazepine;OLANZAPINE [MART.];OLANZAPINE [USP-RS];OLANZAPINE [WHO-DD];BIDD:PXR0138;SCHEMBL28763;Olanzapine (JAN/USP/INN);US8802672, Olanzapine;MLS000759457;MLS001165781;MLS001195646;MLS001424057;BIDD:GT0332;OLANZAPINE [EMA EPAR];SCHEMBL117695;SPECTRUM1505024;Olanzapine (LY-170053);OLANZAPINE [ORANGE BOOK];Olanzapine, >=98% (HPLC);BDBM35254;BDBM82479;CHEBI:94534;AMY7709;OLANZAPINE [EP MONOGRAPH];HMS2051H05;HMS2089M04;HMS2093I04;HMS2233F24;HMS3374L02;HMS3393H05;HMS3657I15;HMS3714J03;HMS3743A09;HMS3884J21;OLANZAPINE [USP MONOGRAPH];LYBALVI COMPONENT OLANZAPINE;SYMBYAX COMPONENT OLANZAPINE;ACT03231;ALBB-027265;BCP04917;NSC_4585;Tox21_111556;AC-665;HB1786;NSC754829;NSC801187;s2493;STK634338;STL388024;2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1,5]benzodiazepine;AKOS000282888;AKOS005566122;Olanzapine 1.0 mg/ml in Acetonitrile;OLANZAPINE COMPONENT OF LYBALVI;OLANZAPINE COMPONENT OF SYMBYAX;Tox21_111556_1;BCP9001021;CCG-100922;CS-1114;DB00334;NC00172;NSC-754829;NSC-801187;NCGC00096077-01;NCGC00096077-04;NCGC00096077-05;NCGC00096077-06;NCGC00096077-18;NCGC00389791-02;BO164166;HY-14541;SBI-0206786.P001;CAS_132539-06-1;FT-0673219;O0393;SW220248-1;C07322;D00454;EN300-119499;AB00639907-06;AB00639907-07;AB00639907_08;AB00639907_09;A806453;L000455;L005958;Q201872;J-006186;SR-01000759343-4;SR-01000759343-6;Z1521553472;Olanzapine, European Pharmacopoeia (EP) Reference Standard;Olanzapine, United States Pharmacopeia (USP) Reference Standard;""Olanzapine, Pharmaceutical Secondary Standard; Certified Reference Material"";(E)-2-methyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine;2-Methyl-10-(4-methyl-piperazin-1-yl)-4H-3-thia-4,9-diaza-benzo[f]azulene;2-methyl-4-(4-methyl-1-piperazinyl) -10h-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno-[2,3-b][1,5]benzodiazepine;2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine #;2-Methyl-4-(4-methylpiperazin-1-yl)-10H- thieno[2,3-b][1,5]benzodiazepin;Olanzapine for system suitability, European Pharmacopoeia (EP) Reference Standard;Olanzapine-d8, 100 mug/mL in acetonitrile, ampule of 1 mL, certified reference material;5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0,3,7]tetradeca-1(10),3(7),5,8,11,13-hexaene"	312.140868	2.18797	positive	mcescaf	pluskal_nencka_mce_5001_P7_id
GLNDKUTXHKPGRJ-UHFFFAOYSA-N	GLNDKUTXHKPGRJ	CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2	CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2	N-TERT-BUTYL-1'-(4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBONYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE	N-TERT-BUTYL-1'-(4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBONYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE;AKOS024448546	420.26376	2.4952500000000004	both	mcescaf	pluskal_nencka_mce_5001_P7_id
FZQXOUBYHCPKDL-UHFFFAOYSA-N	FZQXOUBYHCPKDL	O=c1cc(-c2ccccc2)c2cc(Cl)c3OCN(C4CC4)Cc3c2o1	O=c1cc(-c2ccccc2)c2cc(Cl)c3OCN(C4CC4)Cc3c2o1	6-chloro-9-cyclopropyl-4-phenyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one	6-chloro-9-cyclopropyl-4-phenyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one;6-chloro-9-cyclopropyl-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;903192-10-9;STK602930;AKOS005539181;AO-022/43453268;6-chloro-9-cyclopropyl-4-phenyl-9,10-dihydrochromeno[8,7-e][1,3]oxazin-2(8H)-one;Row192868	353.081871	4.002030000000003	missing	mcescaf	pluskal_nencka_mce_5001_P7_id
BBQZLPXQDPEXSH-HNSNBQBZSA-N	BBQZLPXQDPEXSH	CC(=NNC(=O)c1c2nc(-c3ccccc3)cc(C)n2nc1)c1ccc(NC(=O)c2ccncc2)cc1	C/C(=N\NC(=O)c1c2nc(-c3ccccc3)cc(C)n2nc1)c1ccc(NC(=O)c2ccncc2)cc1	N-(4-{N-[(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]ethanehydrazonoyl}phenyl)isonicotinamide	N-(4-{N-[(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]ethanehydrazonoyl}phenyl)isonicotinamide;AK-968/15604344;STK316290;AKOS004002705;7-methyl-5-phenyl-N-[(E)-1-[4-(pyridine-4-carbonylamino)phenyl]ethylideneamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(1-{(E)-2-[(7-METHYL-5-PHENYLPYRAZOLO[1,5-A]PYRIMIDIN-3-YL)CARBONYL]HYDRAZONO}ETHYL)PHENYL]ISONICOTINAMIDE;N-{4-[(1E)-1-{2-[(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]hydrazinylidene}ethyl]phenyl}pyridine-4-carboxamide;Row155761	489.191323	3.3123400000000016	missing	mcescaf	pluskal_nencka_mce_5001_P7_id
TXZUMXIIPHZAMV-UHFFFAOYSA-N	TXZUMXIIPHZAMV	CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1	CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1	2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylic acid	2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylic acid;1017484-36-4;starbld0025993;2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylicacid;MFCD10005931;AKOS015948317;NS-05041;2-(4-methylpiperazin-1-yl)-6-phenyl-pyrimidine-4-carboxylic acid	298.142976	0.77826	positive	otavapep	pluskal_iocb_peptide_Peptide01_A1_id
GSBPFEDNFWDEJT-UHFFFAOYSA-N	GSBPFEDNFWDEJT	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C	Oprea1_400954	Oprea1_400954;AKOS002346768;methyl 3-(1H-indol-3-yl)-2-[(2,4,6-trimethylbenzoyl)amino]propanoate	364.178693	2.9052900000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_A1_id
YMQJHTKRVRGXTE-KRWDZBQOSA-N	YMQJHTKRVRGXTE	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2Br)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Br)no1	AKOS005585339	AKOS005585339;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-2-bromo-benzamide	427.053154	3.180580000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A1_id
BMZZJKFKOPJMAV-UHFFFAOYSA-N	BMZZJKFKOPJMAV	COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1	COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1	N-[2-(1H-indol-3-yl)-2-phenylethyl]-3-methoxybenzamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]-3-methoxybenzamide;HMS3456G12;AKOS002334759;AKOS016326712;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-3-methoxy-benzamide	370.168128	3.683440000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_A1_id
CTGKOZWOKCERFN-UHFFFAOYSA-N	CTGKOZWOKCERFN	CC(C)(C)OC(=O)N1CCC(O)(CC(=O)O)CC1	CC(C)(C)OC(=O)N1CCC(O)(CC(=O)O)CC1	502482-52-2	502482-52-2;2-(1-(tert-Butoxycarbonyl)-4-hydroxypiperidin-4-yl)acetic acid;MFCD21090571;2-{1-[(tert-butoxy)carbonyl]-4-hydroxypiperidin-4-yl}acetic acid;2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-[1-(tert-Butoxycarbonyl)-4-hydroxypiperidin-4-yl]acetic acid;SCHEMBL1086226;CTGKOZWOKCERFN-UHFFFAOYSA-N;CVA48252;4-carboxymethyl-4-hydroxypiperidine-1-carboxylic acid tert-butyl ester;AKOS015947694;SB44175;1-Boc-4-hydroxy-4-piperidylacetic Acid;NS-03989;SY124042;CS-0035998;EN300-197081;A902114;2-(1-(tert-Butoxycarbonyl)-4-hydroxypiperidin-4-yl)aceticacid;2-(1-(tert-Butoxycarbonyl)-4-hydroxypiperidin-4-yl) acetic acid;4-carboxymethyl-4-hydroxy-piperidine-1-carboxylic acid tert-butyl ester;2-(1-tert-butoxycarbonyl-4-hydroxy-4-piperidyl)acetic acid	259.141973	1.2231	negative	otavapep	pluskal_iocb_peptide_Peptide01_A1_id
YUHDTDWTWWAETA-UHFFFAOYSA-N	YUHDTDWTWWAETA	Oc1cccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c1	Oc1cccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c1	3-(1,3-dibenzylimidazolidin-2-yl)phenol	3-(1,3-dibenzylimidazolidin-2-yl)phenol;ChemDiv1_025607;Probes1_000485;Probes2_000425;Oprea1_487714;Oprea1_696872;CBDivE_007489;HMS659L21;DTXSID90347274;YUHDTDWTWWAETA-UHFFFAOYSA-N;STK065886;AKOS000530223;296791-16-7;3-(1,3-Dibenzyl-2-imidazolidinyl)phenol;3-(1,3-Dibenzyl-2-imidazolidinyl)phenol #;Phenol, 3-(1,3-dibenzyl-2-imidazolidinyl)-;SR-01000519590;SR-01000519590-1	344.188863	3.7822600000000026	missing	otavapep	pluskal_iocb_peptide_Peptide01_A1_id
KMEAQBHSGBXERO-OEAKJJBVSA-N	KMEAQBHSGBXERO	COc1cccc(C=NNc2ccccc2C(=O)O)c1OCc1ccccc1	COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1	MFCD00737482	MFCD00737482;AKOS016362095;2-[(2E)-2-[(2-benzyloxy-3-methoxy-phenyl)methylene]hydrazino]benzoic acid	376.142307	2.948840000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A1_id
XPMXIPQSENSIOH-UHFFFAOYSA-N	XPMXIPQSENSIOH	O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1	O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1	1081131-15-8	1081131-15-8;1-benzhydryl-N-[2-(1H-imidazol-4-yl)ethyl]-3-azetanecarboxamide;AKOS016400173;1-benzhydryl-N-[2-(1H-imidazol-4-yl)ethyl]azetidine-3-carboxamide	360.195011	2.6256700000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_A1_id
ARJXOQQSZXMPMM-UHFFFAOYSA-N	ARJXOQQSZXMPMM	COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1	COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1	AKOS016589950	AKOS016589950;methyl 3-[2-acetamidoethyl-[4-(trifluoromethyl)benzoyl]amino]-2-methyl-propanoate	374.145342	1.98338	both	otavapep	pluskal_iocb_peptide_Peptide01_A2_id
NFVNYBJCJGKVQK-ZDUSSCGKSA-N	NFVNYBJCJGKVQK	CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	Boc-Trp-OH	"Boc-Trp-OH;13139-14-5;N-Boc-L-tryptophan;BOC-L-tryptophan;N-(tert-Butoxycarbonyl)-L-tryptophan;N-[(tert-Butoxy)carbonyl]-L-tryptophan;Boc-L-Trp-OH;L-Tryptophan, N-[(1,1-dimethylethoxy)carbonyl]-;(S)-2-((tert-Butoxycarbonyl)amino)-3-(1H-indol-3-yl)propanoic acid;NSC 334306;tert-Butyloxycarbonyltryptophan;CHEMBL65709;N-tert-Butoxycarbonyl-L-tryptophan;MFCD00065595;tert-Butoxycarbonyltryptophan;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-tert-Butoxycarbonyltryptophan;tert-Butoxycarbonyl-L-tryptophan;(S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionic acid;N-tert-Butyloxycarbonyl-L-tryptophan;(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid;N-tert-Butoxycarbonyl-L-(-)-tryptophan;N-((1,1-Dimethylethoxy)carbonyl)-L-tryptophan;L-Tryptophan, N-((1,1-dimethylethoxy)carbonyl)-;Nalpha-Boc-L-tryptophan;BOC-L-TRYPTOPHANE;Boc-trytophan;MFCD00037944;n-boc-tryptophan;BocTrpOH;N-((tert-Butoxy)carbonyl)-L-tryptophan;(tert-butoxycarbonyl)-L-tryptophan;EINECS 236-072-7;Na-Boc-L-tryptophan;t-butoxycarbonyltryptophan;N-t-butoxycarbonyltryptophan;Tryptophan, N-carboxy-, N-tert-butyl ester, L-;N-(t-butoxycarbonyl)tryptophan;SCHEMBL1003555;N-tert.butoxycarbonyl-tryptophan;DTXSID20884506;CHEBI:183830;NFVNYBJCJGKVQK-ZDUSSCGKSA-N;tert-Butyloxycarbonyl-L-tryptophan;CS-D1147;""Nalpha-boc-L-tryptophane;boc-trp-oh"";Nalpha-t-butoxycarbonyl-L-tryptophan;AC7874;BDBM50043801;Nalpha -t-butoxycarbonyl-L-tryptophan;AKOS005175158;AKOS015922872;Na-(tert-Butoxycarbonyl)-L-tryptophan;Nalpha -t-butoxycarbonyl-L-tryptophane;nalpha-tert-butoxycarbonyl-l-tryptophan;N-T-BUTOXYCARBONYL-L-TRYPTOPHAN;Boc-Trp-OH, >=99.0% (TLC);N-alpha-t-Butyloxycarbonyl-L-tryptophane;NCGC00166098-01;AC-17135;AS-12736;AM20060456;B1639;EN300-52850;M03328;A847884;SR-01000388673;J-300267;Q-101608;SR-01000388673-1;Nalpha-(tert-Butoxycarbonyl)-L-tryptophan, Boc-L-Trp-OH;Z756448322;(S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid"	304.142307	2.20517	missing	otavapep	pluskal_iocb_peptide_Peptide01_A2_id
LTKPIKDYYKMLDA-UHFFFAOYSA-N	LTKPIKDYYKMLDA	O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12	O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12	3-phenyl-2-[(quinazolin-4-yl)amino]propanoicacid	3-phenyl-2-[(quinazolin-4-yl)amino]propanoicacid;ChemDiv2_004397;3-phenyl-2-(quinazolin-4-ylamino)propanoic acid;Oprea1_409186;HMS1381H19;MFCD04064787;AKOS000272953;AKOS016040491;IDI1_003112;F3098-3252	293.116427	1.87386	both	otavapep	pluskal_iocb_peptide_Peptide01_A2_id
JIEYYXCRGAKHQL-UHFFFAOYSA-N	JIEYYXCRGAKHQL	O=C(O)c1ccc(Nc2nc(Nc3ccccc3C(=O)O)ncc2)cc1	O=C(O)c1ccc(Nc2nc(Nc3ccccc3C(=O)O)ncc2)cc1	AKOS024459032	AKOS024459032;2-[[4-(4-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid	350.101505	1.72834	positive	otavapep	pluskal_iocb_peptide_Peptide01_A2_id
LAWQEPQQCUWYFV-UHFFFAOYSA-N	LAWQEPQQCUWYFV	O=C(O)CCC(Nc1ncnc2ccccc12)C(=O)O	O=C(O)CCC(Nc1ncnc2ccccc12)C(=O)O	Oprea1_067771	"Oprea1_067771;Oprea1_218062;AKOS001624421;CCG-106195;AB00692538-01;""2-(quinazolin-4-ylamino)pentanedioic acid;hydrochloride"""	275.090606	0.5506699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_A2_id
LXJVNLWNCYFOCQ-UHFFFAOYSA-N	LXJVNLWNCYFOCQ	CSCCC(NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)o2)C(=O)O	CSCCC(NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)o2)C(=O)O	CHEMBL4277216	CHEMBL4277216;AKOS016387097;4-methylsulfanyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]butanoic acid	346.029328	0.9691599999999998	negative	otavapep	pluskal_iocb_peptide_Peptide01_A2_id
RUWPCCQWDIAGAJ-UHFFFAOYSA-N	RUWPCCQWDIAGAJ	O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O	O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O	3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid	3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid;30741-72-1;6939-92-0;3-(2,5-DIOXO-4-PHENYL-IMIDAZOLIDIN-4-YL)-PROPIONIC ACID;NSC38743;MLS000736986;MFCD08445744;4-Imidazolidinepropanoic acid, 2,5-dioxo-4-phenyl-;3-(2,5-dioxo-4-phenyl-4-imidazolidinyl)propanoic acid;3-(2,5-DIOXO-4-PHENYL-IMIDAZOLIDIN-4-YL)PROPIONIC ACID;NSC-38743;3-(2,5-DIOXO-4-PHENYL-IMIDAZOLIDIN-4-YL)PROPIONICACID;CHEMBL1736663;SCHEMBL11010651;HMS2757I10;BCP31913;AKOS000596429;AKOS016344478;SB40390;AM806569;DS-17947;NCI60_003693;SMR000393944;BB 0261746;CS-0149771;FT-0677972;2,5-Dioxo-4-phenyl-4-imidazolidinepropionic acid;A876101;3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoicacid;3-(2,5-Dioxo-4-phenyliMidazolidin-4-yl)propanoic acid                        2,5-Dioxo-4-phenyl-4-imidazolidinepropionic acid;3-(2,5-dioxo-4-phenyl-imidazolidin-4-yl)propanoic acid	248.079707	0.5313899999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_A2_id
HUVAXRKMLSODLE-UHFFFAOYSA-N	HUVAXRKMLSODLE	O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2F)cc1	O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2F)cc1	MFCD29050715	MFCD29050715;AKOS024459051;3-[[4-(4-carboxyanilino)-5-fluoro-pyrimidin-2-yl]amino]benzoic acid	368.092083	1.86744	both	otavapep	pluskal_iocb_peptide_Peptide01_A2_id
JOAAAEPWSLHEFF-UHFFFAOYSA-N	JOAAAEPWSLHEFF	CC(=O)NC(CSC(CC(=O)c1ccc(C)cc1)c1cc2c(cc1)OCO2)C(=O)O	CC(=O)NC(CSC(CC(=O)c1ccc(C)cc1)c1cc2c(cc1)OCO2)C(=O)O	AKOS002383909	AKOS002383909;Z56842901;2-acetamido-3-[1-(1,3-benzodioxol-5-yl)-3-oxo-3-(p-tolyl)propyl]sulfanyl-propanoic acid	429.124608	2.27137	missing	otavapep	pluskal_iocb_peptide_Peptide01_A3_id
AEGMTRFJZYFDRR-UHFFFAOYSA-N	AEGMTRFJZYFDRR	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(Cl)cc([N+](=O)[O-])cc1	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(Cl)cc([N+](=O)[O-])cc1	ChemDiv1_000817	ChemDiv1_000817;HMS589F03;AKOS001595357;AKOS016311762;EU-0035429;SR-01000405340;SR-01000405340-1;2-(2-Chloro-4-nitro-benzoylamino)-3-(1H-indol-3-yl)-propionic acid ethyl ester;ethyl 2-[(2-chloro-4-nitro-benzoyl)amino]-3-(1H-indol-3-yl)propanoate	415.093498	2.71525	both	otavapep	pluskal_iocb_peptide_Peptide01_A3_id
DYPADWACCKNIEC-PMACEKPBSA-N	DYPADWACCKNIEC	O=S1(=O)CC(NCCc2c[nH]c3ccccc23)C(S(=O)(=O)c2ccc(F)cc2)C1	O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1	HMS3463F14	HMS3463F14;MFCD10089083;AKOS004926373;CCG-156850;(3R4S)-3-(4-FLUOROBENZENESULFONYL)-4-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}-1LAMBDA6-THIOLANE-11-DIONE;rac-(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-thiolan-3-amine	436.092677	1.4874599999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_A3_id
IKLHTNBUNABFEP-UHFFFAOYSA-N	IKLHTNBUNABFEP	O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1	O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1	MFCD29050691	MFCD29050691;AKOS024459027;3-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid	350.101505	1.72834	both	otavapep	pluskal_iocb_peptide_Peptide01_A3_id
XGJHIUYQKVQASN-SFTDATJTSA-N	XGJHIUYQKVQASN	Cc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1	Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1	HMS3463L08	HMS3463L08;MFCD10043000;AKOS004926390;CCG-156783;(3S4R)-3-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}-4-(4-METHYLBENZENESULFONYL)-1LAMBDA6-THIOLANE-11-DIONE;rac-(3S,4R)-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-4-(p-tolylsulfonyl)thiolan-3-amine	432.117749	1.6020700000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_A3_id
JJUJRTBMVQRARA-UHFFFAOYSA-N	JJUJRTBMVQRARA	O=C(CCc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1	O=C(CCc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1	N'-(2,2-diphenylacetyl)-3-phenylpropanehydrazide	N'-(2,2-diphenylacetyl)-3-phenylpropanehydrazide;AKOS000499761;SR-01000325845;SR-01000325845-1;F3146-0150;N'-(2,2-diphenylacetyl)-3-phenyl-propanehydrazide	358.168128	3.4345700000000026	both	otavapep	pluskal_iocb_peptide_Peptide01_A3_id
WSTDWYLHWCKFQQ-INIZCTEOSA-N	WSTDWYLHWCKFQQ	COc1c(OC)cc(C(=O)O)c(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1	COc1c(OC)cc(C(=O)O)c(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1	MLS001214675	MLS001214675;SMR000543637;CHEMBL1611595;BDBM64117;cid_1785502;HMS2860H19;STL457183;AKOS016383744;N-[(2-carboxy-4,5-dimethoxyphenyl)carbamoyl]-L-tryptophan;2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoylamino]-4,5-dimethoxy-benzoic acid;2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoylamino]-4,5-dimethoxybenzoic acid;2-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoylamino]-4,5-dimethoxy-benzoic acid;2-[[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-oxomethyl]amino]-4,5-dimethoxybenzoic acid;4,5-dimethoxy-2-[[rac-(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoic acid	427.13795	0.8574300000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_A3_id
OGIHIOXRGNLPDX-UHFFFAOYSA-N	OGIHIOXRGNLPDX	O=C(O)c1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cc2)ncc1	O=C(O)c1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cc2)ncc1	AKOS025142287	AKOS025142287;2-[[2-[4-(1-piperidyl)anilino]pyrimidin-4-yl]amino]benzoic acid	389.185175	2.694540000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A3_id
QWMGPOSPZHMDMX-UHFFFAOYSA-N	QWMGPOSPZHMDMX	COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1	COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1	AKOS002381587	AKOS002381587;AKOS016375547;NCGC00326835-01;AB01321519-02;METHYL 2-(3,3-DIPHENYLPROPANAMIDO)-4-METHYLPENTANOATE;methyl 2-(3,3-diphenylpropanoylamino)-4-methyl-pentanoate	353.199094	3.803080000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_A4_id
LXXYBCJAIZYCQG-UHFFFAOYSA-N	LXXYBCJAIZYCQG	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br	MLS001204041	MLS001204041;CHEMBL1400522;HMS2843N20;2-(2-Bromo-benzoylamino)-3-(1H-indol-3-yl)-propionic acid ethyl ester;AKOS000538262;AKOS016315182;NCGC00674593-01;SMR000524450;F3098-8598;ethyl 2-(2-bromobenzamido)-3-(1H-indol-3-yl)propanoate;ETHYL 2-[(2-BROMOPHENYL)FORMAMIDO]-3-(1H-INDOL-3-YL)PROPANOATE;ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate	414.057905	3.2967600000000017	positive	otavapep	pluskal_iocb_peptide_Peptide01_A4_id
TURGENBWAZQRDT-UHFFFAOYSA-N	TURGENBWAZQRDT	CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1	CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1	AKOS002389022	AKOS002389022;N-[4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-2,5-diethoxy-phenyl]benzamide	460.166808	1.7588499999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_A4_id
ROQZTGBLFYFSNM-UHFFFAOYSA-N	ROQZTGBLFYFSNM	CCNc1nc(NCC)nc(Nc2cc(C)cc(C)c2)n1	CCNc1nc(NCC)nc(Nc2cc(C)cc(C)c2)n1	AKOS022128107	"AKOS022128107;""N4-(3,5-dimethylphenyl)-N2,N6-diethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride"""	286.190595	1.4637799999999996	positive	otavapep	pluskal_iocb_peptide_Peptide01_A4_id
AJHUCLCRIWTQMB-UHFFFAOYSA-N	AJHUCLCRIWTQMB	CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1	CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1	((4-(tert-butyl)phenyl)sulfonyl)phenylalanine	((4-(tert-butyl)phenyl)sulfonyl)phenylalanine;159856-01-6;SMR000136061;MLS000531078;2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid;N-([4-(TERT-BUTYL)PHENYL]SULFONYL)PHENYLALANINE;Cambridge id 7210500;Oprea1_340066;CHEMBL1334727;HMS2455J23;AKOS000805771;AKOS016375378;EU-0045573;N-[(4-tert-butylphenyl)sulfonyl]phenylalanine;EN300-240187;SR-01000665884;SR-01000665884-2;Z45636883;F1174-2311;2-(4-TERT-BUTYLBENZENESULFONAMIDO)-3-PHENYLPROPANOIC ACID;2-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-propanoic acid	361.134779	2.740870000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_A4_id
QTUHHHIOMGXNRY-UHFFFAOYSA-N	QTUHHHIOMGXNRY	COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC	COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC	3-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid	3-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid;93709-68-3;CBDivE_013766;CBKinase1_000447;CBKinase1_012847;Cambridge id 5146698;Oprea1_617396;DTXSID30383070;3-methyl-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid;MFCD00405582;STL372816;AKOS001581923;AKOS016044997;N-[(3,4,5-trimethoxyphenyl)carbonyl]valine;EN300-08373;AB00074451-01;SR-01000395975;SR-01000395975-1;3-methyl-2-(3,4,5-trimethoxybenzamido)butanoic acid;BRD-A03184879-001-01-2;F0900-2242;3-METHYL-2-[(3,4,5-TRIMETHOXYBENZOYL)AMINO]BUTANOICACID	311.136887	0.1094600000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_A4_id
OVHOAEHEUDCBPZ-UHFFFAOYSA-N	OVHOAEHEUDCBPZ	CC(=O)NC1C(Oc2ccc(C(C)=O)cc2)OC(CO)C(O)C1O	CC(=O)NC1C(Oc2ccc(C(C)=O)cc2)OC(CO)C(O)C1O	N-[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide	N-[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;1093406-67-7;AKOS001204750;AKOS016297428;UPCMLD0ENAT5509617:001;AB00674666-01;AB00674666-02;Z55186851;N-[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide	339.131802	-1.3054199999999996	negative	otavapep	pluskal_iocb_peptide_Peptide01_A4_id
QZPBQOJGSNLVTJ-UHFFFAOYSA-N	QZPBQOJGSNLVTJ	COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1	COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1	898648-12-9	898648-12-9;N2-(3-methoxyphenyl)-6-morpholino-N4-(3-(trifluoromethyl)phenyl)-1,3,5-triazine-2,4-diamine;2-N-(3-methoxyphenyl)-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;N2-(3-METHOXYPHENYL)-6-(MORPHOLIN-4-YL)-N4-[3-(TRIFLUOROMETHYL)PHENYL]-1,3,5-TRIAZINE-2,4-DIAMINE;AKOS016386117;F2703-0241;N4-(3-methoxyphenyl)-6-morpholino-N2-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine	446.167809	1.8026300000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_A4_id
JRZCFDYNUTXOCW-UHFFFAOYSA-N	JRZCFDYNUTXOCW	COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)cc1	COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)cc1	N,N'-Bis(o-methoxyphenyl)terephthalamide	N,N'-Bis(o-methoxyphenyl)terephthalamide;36360-34-6;Oprea1_015873;DTXSID50957691;AKOS001390229;EU-0009835;SR-01000478053;SR-01000478053-1;N~1~,N~4~-Bis(2-methoxyphenyl)benzene-1,4-dicarboxamide;N1,N4-BIS(2-METHOXYPHENYL)BENZENE-1,4-DICARBOXAMIDE;N1,N4-bis(2-methoxyphenyl)terephthalamide	376.142307	2.4129400000000008	positive	otavapep	pluskal_iocb_peptide_Peptide01_A5_id
BMRBVRCSVFQNPL-UHFFFAOYSA-N	BMRBVRCSVFQNPL	CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1	CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1	2,3-bis(benzoyloxy)-4-((4-ethylphenyl)amino)-4-oxobutanoic acid	2,3-bis(benzoyloxy)-4-((4-ethylphenyl)amino)-4-oxobutanoic acid;2,3-bis(benzoyloxy)-4-[(4-ethylphenyl)amino]-4-oxobutanoic acid;MFCD00790257;AKOS002266912;AKOS016312121;F3284-0868;2,3-dibenzoyloxy-4-(4-ethylanilino)-4-oxo-butanoic acid	461.147452	3.178560000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A5_id
UHDAASJMMFQMAG-VWLOTQADSA-N	UHDAASJMMFQMAG	COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	AKOS005533520	AKOS005533520;METHYL (2S)-2-[({4-[BIS(4-FLUOROPHENYL)METHYL]PIPERAZINO}CARBONYL)AMINO]-3-PHENYLPROPANOATE;methyl rac-(2S)-2-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]-3-phenyl-propanoate	493.217698	4.001570000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_A5_id
MTYHBWBJOZPTDY-HWPZZCPQSA-N	MTYHBWBJOZPTDY	CCc1cc(=O)oc2c1ccc(O)c2CNC(C(=O)O)C(C)CC	CCc1cc(=O)oc2c1ccc(O)c2CN[C@H](C(=O)O)[C@H](C)CC	STK921390	STK921390;AKOS016387020;N-[(4-ethyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]-L-isoleucine;2-{[(4-ETHYL-7-HYDROXY-2-OXO-2H-CHROMEN-8-YL)METHYL]AMINO}-3-METHYLPENTANOIC ACID;rac-(2S,3R)-2-[(4-ethyl-7-hydroxy-2-oxo-chromen-8-yl)methylamino]-3-methyl-pentanoic acid	333.157623	2.5495400000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_A5_id
ZRDJWNISISVUHP-UHFFFAOYSA-N	ZRDJWNISISVUHP	Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc(N)s4)cs3)cc2)n1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc(N)s4)cs3)cc2)n1	4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide	4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;5766-31-4;CBMicro_032220;ChemDiv1_009075;MixCom6_001884;Oprea1_041378;Oprea1_480465;HMS612M11;DTXSID50364664;AKOS002382659;BIM-0032142.P001;SR-01000477280;SR-01000477280-1;4-[(2'-amino-4'-methyl-4,5'-bi-1,3-thiazol-2-yl)amino]-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide;4-[[4-(2-amino-4-methyl-thiazol-5-yl)thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide	473.076236	1.93386	both	otavapep	pluskal_iocb_peptide_Peptide01_A5_id
OBOAWEJPTDTTMB-UHFFFAOYSA-N	OBOAWEJPTDTTMB	CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O	CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O	Oprea1_076406	Oprea1_076406;Oprea1_754171;CBDivE_010489;2-[(2-chlorophenyl)formamido]-4-methylpentanoicacid;F0910-0334;HMS1608D02;MFCD00522752;AKOS000131519;AKOS016040443;NCGC00328541-01;2-(2-chlorobenzamido)-4-methylpentanoic acid;AB00275443-03;SR-01000405689;SR-01000405689-1;2-[(2-chlorobenzoyl)amino]-4-methyl-pentanoic acid	269.081871	2.514390000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A5_id
QCKAQRKQYRREBJ-UHFFFAOYSA-N	QCKAQRKQYRREBJ	CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O	CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O	AKOS016379427	AKOS016379427;2-[[4-[(tetrahydrofuran-2-carbonylamino)methyl]benzoyl]amino]butanoic acid	334.152872	0.965379999999999	negative	otavapep	pluskal_iocb_peptide_Peptide01_A5_id
AKDCXBNGCABAKQ-FQEVSTJZSA-N	AKDCXBNGCABAKQ	O=C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)N1CCCCC1	O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1	AKOS027475293	AKOS027475293;2-phenyl-N-[rac-(1S)-1-benzyl-2-oxo-2-(1-piperidyl)ethyl]acetamide	350.199428	2.859680000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_A5_id
WLLPZNOSCPETGF-UHFFFAOYSA-N	WLLPZNOSCPETGF	NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O	NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O	N,N'-bis(2-carbamoylphenyl)hexanediamide	N,N'-bis(2-carbamoylphenyl)hexanediamide;N,N'-bis[2-(aminocarbonyl)phenyl]hexanediamide;CDS1_003784;CBMicro_017288;DivK1c_004824;CCG-6070;STK050768;AKOS000484894;BIM-0017399.P001;AN-329/10738032;N~1~,N~6~-bis[2-(aminocarbonyl)phenyl]hexanediamide	382.164105	1.1513599999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_A6_id
OSARGDWXFJAIDP-KRWDZBQOSA-N	OSARGDWXFJAIDP	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2cc(Cl)ccc2)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(Cl)ccc2)no1	AKOS005578201	AKOS005578201;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-3-chloro-benzamide	383.103669	3.071480000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_A6_id
OOAUNMBNRPTQDR-UHFFFAOYSA-N	OOAUNMBNRPTQDR	COc1ccc(C(CNC(=O)COc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)COc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide;STL207523;AKOS002335079;AKOS016326660	414.194343	3.2946500000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_A6_id
HYPYGRQCMMEMON-UHFFFAOYSA-N	HYPYGRQCMMEMON	S=C(NCc1ccccc1)NNc1nc(N2CCCC2)nc(N2CCCC2)n1	S=C(NCc1ccccc1)NNc1nc(N2CCCC2)nc(N2CCCC2)n1	898623-44-4	898623-44-4;1-benzyl-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea;N-benzyl-2-(4,6-di(pyrrolidin-1-yl)-1,3,5-triazin-2-yl)hydrazinecarbothioamide;1-benzyl-3-{[4,6-bis(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]amino}thiourea;N-benzyl-2-[4,6-di(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]hydrazinecarbothioamide;STL270246;AKOS016371770;VU0499607-1;F2797-0216;N-benzyl-2-(4,6-di(pyrrolidin-1-yl)-1,3,5-triazin-2-yl)hydrazine-1-carbothioamide	398.200114	0.8666599999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_A6_id
SYIQGUTWMBZDPS-RYUDHWBXSA-N	SYIQGUTWMBZDPS	CC(C)C(NC(=O)N1CCN(C(=O)NC(C(=O)O)C(C)C)CC1)C(=O)O	CC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)C)CC1)C(=O)O	AKOS005533590	AKOS005533590;rac-(2S)-3-methyl-2-[[4-[[rac-(1S)-1-carboxy-2-methyl-propyl]carbamoyl]piperazine-1-carbonyl]amino]butanoic acid	372.200885	0.2416000000000017	negative	otavapep	pluskal_iocb_peptide_Peptide01_A6_id
DRPDQJXWWGSWPA-HXUWFJFHSA-N	DRPDQJXWWGSWPA	COc1c(C)c2c(cc1)c(C)c(CCC(=O)NC(CSCc1ccccc1)C(=O)O)c(=O)o2	COc1c(C)c2c(cc1)c(C)c(CCC(=O)N[C@H](CSCc1ccccc1)C(=O)O)c(=O)o2	AKOS016386273	AKOS016386273;3-(BENZYLSULFANYL)-2-[3-(7-METHOXY-4,8-DIMETHYL-2-OXO-2H-CHROMEN-3-YL)PROPANAMIDO]PROPANOIC ACID;rac-(2S)-3-benzylsulfanyl-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-chromen-3-yl)propanoylamino]propanoic acid	469.155909	3.6440600000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_A6_id
MUMMHDPLNMLLKB-UHFFFAOYSA-N	MUMMHDPLNMLLKB	COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1	COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1	N-(3-methoxybenzoyl)leucine	N-(3-methoxybenzoyl)leucine;SCHEMBL24283565;2-[(3-METHOXYBENZOYL)AMINO]-4-METHYLPENTANOIC ACID;STL217729;N-[(3-methoxyphenyl)carbonyl]leucine;AKOS000131302;AKOS016041736;AS-871/03797016;2-[(3-methoxybenzoyl)amino]-4-methyl-pentanoic acid	265.131408	1.40718	both	otavapep	pluskal_iocb_peptide_Peptide01_A6_id
SBVIQLKIJUMPBB-UHFFFAOYSA-N	SBVIQLKIJUMPBB	CN(C(=O)COc1ccc(F)cc1)C(c1ccccc1)c1c[nH]c2ccccc12	CN(C(=O)COc1ccc(F)cc1)C(c1ccccc1)c1c[nH]c2ccccc12	STL207673	STL207673;AKOS001544227;AKOS016326741;2-(4-fluorophenoxy)-N-[1H-indol-3-yl(phenyl)methyl]-N-methylacetamide;2-(4-FLUOROPHENOXY)-N-[(1H-INDOL-3-YL)(PHENYL)METHYL]-N-METHYLACETAMIDE;2-(4-fluorophenoxy)-N-[1H-indol-3-yl(phenyl)methyl]-N-methyl-acetamide	388.158706	3.933550000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_A6_id
IOAIJXCSWQZGKQ-UHFFFAOYSA-N	IOAIJXCSWQZGKQ	COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1F	COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1F	STK940533	STK940533;AKOS005669127;methyl N-{[4-(2-fluorobenzyl)-4H-furo[3,2-b]pyrrol-5-yl]carbonyl}phenylalaninate;methyl 2-[[4-[(2-fluorophenyl)methyl]furo[3,2-b]pyrrole-5-carbonyl]amino]-3-phenyl-propanoate	420.148535	3.343250000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_A7_id
ACKRFWQHUQAQFF-UHFFFAOYSA-N	ACKRFWQHUQAQFF	COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl	COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl	STL218833	STL218833;AKOS015861464;Nalpha-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]carbonyl}-N-(3-methoxypropyl)phenylalaninamide;N-[1-benzyl-2-(3-methoxypropylamino)-2-oxo-ethyl]-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide	422.117939	2.12827	both	otavapep	pluskal_iocb_peptide_Peptide01_A7_id
BXRBICMYKCVENA-UHFFFAOYSA-N	BXRBICMYKCVENA	COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1	STL217428	STL217428;AKOS015860110;methyl N-[(4-tert-butylphenyl)carbonyl]-beta-alanylphenylalaninate;methyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-3-phenyl-propanoate	410.220557	2.84037	both	otavapep	pluskal_iocb_peptide_Peptide01_A7_id
MFJUWLLYJQVNIF-UHFFFAOYSA-N	MFJUWLLYJQVNIF	CCCCC(=O)N(C)C(c1ccccc1)c1c[nH]c2ccccc12	CCCCC(=O)N(C)C(c1ccccc1)c1c[nH]c2ccccc12	N-[1H-indol-3-yl(phenyl)methyl]-N-methylpentanamide	N-[1H-indol-3-yl(phenyl)methyl]-N-methylpentanamide;905779-95-5;AKOS001544254;AKOS016328387;NCGC00279222-01;AB01276284-01;N-[(1H-indol-3-yl)(phenyl)methyl]-N-methylpentanamide;Z1213699252;N-[1H-indol-3-yl(phenyl)methyl]-N-methyl-pentanamide	320.188863	4.368060000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_A7_id
XBPODIBQTQBLLU-GOSISDBHSA-N	XBPODIBQTQBLLU	Cc1c(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12	Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12	AKOS016379168	AKOS016379168;2-[2-(6-CHLORO-7-HYDROXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2R)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	454.093164	2.7128300000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_A7_id
NZESAQHLKAOXHO-UHFFFAOYSA-N	NZESAQHLKAOXHO	Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1	Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1	AKOS015861721	AKOS015861721;4-isobutoxy-N-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide	391.225977	3.856880000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_A7_id
SJFXYLRHOSPBHL-UHFFFAOYSA-N	SJFXYLRHOSPBHL	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)c2ccccc2OC)cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)c2ccccc2OC)cc1	STL210962	STL210962;AKOS002281638;AKOS016329034;N-[1H-indol-3-yl(4-methoxyphenyl)methyl]-2-methoxy-N-methylbenzamide;N-[(1H-INDOL-3-YL)(4-METHOXYPHENYL)METHYL]-2-METHOXY-N-METHYLBENZAMIDE;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-methoxy-N-methyl-benzamide	400.178693	3.5293300000000025	missing	otavapep	pluskal_iocb_peptide_Peptide01_A7_id
NOKBAHJOVQNKMK-UHFFFAOYSA-N	NOKBAHJOVQNKMK	CCN(C(=O)COc1ccccc1OC)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	CCN(C(=O)COc1ccccc1OC)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	AKOS002297857	AKOS002297857;AKOS016330255;N-ethyl-N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide	444.204907	3.276930000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_A7_id
GTVDYUJJBBUOKB-UWBLVGDVSA-N	GTVDYUJJBBUOKB	CSCCC(NC(=O)C(C)c1cc(F)c(-c2ccccc2)cc1)C(=O)O	CSCC[C@H](NC(=O)C(C)c1cc(F)c(-c2ccccc2)cc1)C(=O)O	AKOS005533763	AKOS005533763;rac-(2S)-2-[2-(3-fluoro-4-phenyl-phenyl)propanoylamino]-4-methylsulfanyl-butanoic acid	375.130443	3.483970000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_A8_id
YSBDCWNNIBWMBU-UHFFFAOYSA-N	YSBDCWNNIBWMBU	COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1	STL219220	STL219220;AKOS015861868;methyl N-[(4-tert-butylphenyl)carbonyl]phenylalanylleucinate;methyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate	452.267508	3.864970000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A8_id
ZMKWEGYJYLEUQV-UHFFFAOYSA-N	ZMKWEGYJYLEUQV	CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1	CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1	6-(4-methylpiperazin-1-yl)-N,1-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	6-(4-methylpiperazin-1-yl)-N,1-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;921473-21-4;STL485790;AKOS024301560;F2090-0229;6-(4-methylpiperazin-1-yl)-N,1-diphenylpyrazolo[3,4-d]pyrimidin-4-amine;6-(4-methylpiperazin-1-yl)-N,1-diphenyl-pyrazolo[3,4-d]pyrimidin-4-amine	385.201494	1.5506399999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_A8_id
NCWVNJSAIUKQEI-UHFFFAOYSA-N	NCWVNJSAIUKQEI	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccccc2OC)cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccccc2OC)cc1	AKOS001544280	AKOS001544280;AKOS016330354;N-[(1H-INDOL-3-YL)(4-METHOXYPHENYL)METHYL]-2-(2-METHOXYPHENOXY)-N-METHYLACETAMIDE;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-(2-methoxyphenoxy)-N-methyl-acetamide	430.189257	2.8868300000000016	missing	otavapep	pluskal_iocb_peptide_Peptide01_A8_id
FDQDRSHFRVLFJO-PKHIMPSTSA-N	FDQDRSHFRVLFJO	CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(CC(C)C)C(=O)O)c2C	CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c2C	EiM07-16987	EiM07-16987;AKOS016390285;2-{2-[(4-BUTYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}-4-METHYLPENTANOIC ACID;rac-(2S)-2-[2-(4-butyl-8-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]-4-methyl-pentanoic acid	417.215138	3.726460000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_A8_id
XEQGSKCIDKSXGV-UHFFFAOYSA-N	XEQGSKCIDKSXGV	COC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	COC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	AKOS015861325	AKOS015861325;CCG-356483;methyl 2-[[2-[(4-methylbenzoyl)amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate	428.176978	2.58289	both	otavapep	pluskal_iocb_peptide_Peptide01_A8_id
BMAZEWULBABYDU-UHFFFAOYSA-N	BMAZEWULBABYDU	CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1	CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1	STL212884	STL212884;AKOS004930781;N-[4-(diethylamino)benzyl]-3,4,5-trimethoxy-N-(pyridin-2-yl)benzamide;N-{[4-(DIETHYLAMINO)PHENYL]METHYL}-3,4,5-TRIMETHOXY-N-(PYRIDIN-2-YL)BENZAMIDE;N-[[4-(diethylamino)phenyl]methyl]-3,4,5-trimethoxy-N-(2-pyridyl)benzamide	449.231456	2.5427300000000006	positive	otavapep	pluskal_iocb_peptide_Peptide01_A8_id
PNRVLUVFHLZKEB-UHFFFAOYSA-N	PNRVLUVFHLZKEB	CCOc1c(OC)cc(C(CNC(=O)CC(C)C)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CNC(=O)CC(C)C)c2c[nH]c3ccccc23)cc1	AKOS001533432	AKOS001533432;AKOS016325389;N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide;N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-butanamide	394.225643	3.406740000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A8_id
XZFCUHIGESFLGJ-UHFFFAOYSA-N	XZFCUHIGESFLGJ	O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1	O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1	STL309165	STL309165;AKOS016400228;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-phenyl-2-(1H-tetrazol-1-yl)acetamide;N-[2-(1H-1,3-BENZODIAZOL-2-YL)ETHYL]-2-PHENYL-2-(1H-1,2,3,4-TETRAZOL-1-YL)ACETAMIDE;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-phenyl-2-(tetrazol-1-yl)acetamide	347.149458	0.9598599999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_A9_id
YNZIMCUIVOUNKM-UHFFFAOYSA-N	YNZIMCUIVOUNKM	COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	AKOS015861306	AKOS015861306;methyl 4-methyl-2-[[2-[(4-methylbenzoyl)amino]-3-phenyl-propanoyl]amino]pentanoate	410.220557	2.875890000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A9_id
WISHBFHMDCKWTP-UHFFFAOYSA-N	WISHBFHMDCKWTP	COc1ccc(C(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)cc1	AKOS002278826	AKOS002278826;AKOS016330462;N-[1H-indol-3-yl(2-thienyl)methyl]-4-methoxy-N-methyl-benzamide	376.124549	4.044640000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_A9_id
DGMWHRQVCCLGHT-UHFFFAOYSA-N	DGMWHRQVCCLGHT	CCOc1c(OCc2ccccc2)ccc(C2C(C#N)=C(N)Oc3c2ccc(N)c3)c1	CCOc1c(OCc2ccccc2)ccc(C2C(C#N)=C(N)Oc3c2ccc(N)c3)c1	AKOS002265406	AKOS002265406;AKOS016309754;Z1213674253;2,7-diamino-4-(4-benzyloxy-3-ethoxy-phenyl)-4H-chromene-3-carbonitrile	413.173942	2.5327100000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_A9_id
FWIJZIUADHGHTN-BZNIZROVSA-N	FWIJZIUADHGHTN	CCC(C)C(NC(=O)Cn1nc2CCCCCc2cc1=O)C(=O)O	CC[C@@H](C)[C@H](NC(=O)Cn1nc2CCCCCc2cc1=O)C(=O)O	AKOS016386989	AKOS016386989;(2S,3R)-3-METHYL-2-{[2-(3-OXO-3,5,6,7,8,9-HEXAHYDRO-2H-CYCLOHEPTA[C]PYRIDAZIN-2-YL)ACETYL]AMINO}PENTANOIC ACID;rac-(2S,3R)-3-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]pentanoic acid	335.184506	1.91817	both	otavapep	pluskal_iocb_peptide_Peptide01_A9_id
ZMTZWGZPGZUCDC-UHFFFAOYSA-N	ZMTZWGZPGZUCDC	CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1	CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1	AKOS015861173	AKOS015861173;N-[1-benzyl-2-(4-methoxyanilino)-2-oxo-ethyl]-5-chloro-2-ethylsulfanyl-pyrimidine-4-carboxamide	470.117939	3.169950000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A9_id
VDQKEDIWFKDQRJ-UHFFFAOYSA-N	VDQKEDIWFKDQRJ	CN(C(=O)c1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12	CN(C(=O)c1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12	AKOS001912382	AKOS001912382;AKOS016329114;CCG-154603;4-FLUORO-N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYLBENZAMIDE;4-fluoro-N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-benzamide	364.104562	4.637550000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_A9_id
DDNQOFQYNVQMGG-UHFFFAOYSA-N	DDNQOFQYNVQMGG	CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12	CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12	2-ethoxy-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide	2-ethoxy-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide;STL208622;AKOS002292644;AKOS016329950	414.194343	3.6197300000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_A9_id
OHWUOYUHWJMINH-VYRBHSGPSA-N	OHWUOYUHWJMINH	O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(O)cc2)N1	O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(O)cc2)N1	MFCD00478701	MFCD00478701;AKOS016402737;(3S)-1-(4-HYDROXYPHENYL)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-3-CARBOXYLIC ACID;rac-(3S)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid	308.116092	1.50684	positive	otavapep	pluskal_iocb_peptide_Peptide01_A10_id
HHMXQTYZWQORAJ-UHFFFAOYSA-N	HHMXQTYZWQORAJ	COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1	COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1	438581-55-6	438581-55-6;2-(4-Methoxy-benzoylamino)-4-methyl-pentanoic acid;2-[(4-methoxybenzoyl)amino]-4-methylpentanoic acid;2-(4-Methoxybenzamido)-4-methylpentanoic acid;(4-Methoxybenzoyl)leucine;TimTec1_007008;Oprea1_260287;Oprea1_301535;MLS002206395;CHEMBL1514703;DTXSID90389795;HMS1553O12;HMS2202P15;HMS3351I19;STL217581;N-[(4-methoxyphenyl)carbonyl]leucine;AKOS000130842;AKOS016338202;SMR001295212;CS-0357265;FT-0678377;2-(4-Methoxybenzamido)-4-methylpentanoicacid;2-(4-methoxybenzoylamino)-4-methylpentanoic acid;SR-01000370522;SR-01000370522-1;BRD-A20935429-001-01-1;L-Leucine,N-(4-methoxybenzoyl)-,monosodium salt(9ci);2-[(4-methoxybenzoyl)amino]-4-methyl-pentanoic acid	265.131408	1.4071799999999997	both	otavapep	pluskal_iocb_peptide_Peptide01_A10_id
UGGSFAQFBANILZ-UHFFFAOYSA-N	UGGSFAQFBANILZ	COc1c(OC)cc(CN(C(=O)c2ccc(OCC(C)C)cc2)c2ccccn2)cc1	COc1c(OC)cc(CN(C(=O)c2ccc(OCC(C)C)cc2)c2ccccn2)cc1	AKOS002326846	AKOS002326846;N-[(3,4-DIMETHOXYPHENYL)METHYL]-4-(2-METHYLPROPOXY)-N-(PYRIDIN-2-YL)BENZAMIDE;N-[(3,4-dimethoxyphenyl)methyl]-4-isobutoxy-N-(2-pyridyl)benzamide	420.204907	3.103340000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_A10_id
PDQSWGIWIXRVFN-JTQLQIEISA-N	PDQSWGIWIXRVFN	Cc1c(C(=O)NC(CCCNC(N)=O)C(=O)O)sc(-n2cccc2)n1	Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-n2cccc2)n1	EiM08-09953	EiM08-09953;AKOS005664531;(2S)-5-[(AMINOCARBONYL)AMINO]-2-({[4-METHYL-2-(1H-PYRROL-1-YL)-1,3-THIAZOL-5-YL]CARBONYL}AMINO)PENTANOIC ACID;rac-(2S)-2-[(4-methyl-2-pyrrol-1-yl-thiazole-5-carbonyl)amino]-5-ureido-pentanoic acid	365.115775	0.5742900000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_A10_id
KINGFEMOZZAAML-LBPRGKRZSA-N	KINGFEMOZZAAML	Cc1c(C(=O)NC(CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1	Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1	STK718431	STK718431;AKOS005535818;5-(CARBAMOYLAMINO)-2-({4-METHYL-2-[4-(TRIFLUOROMETHOXY)PHENYL]-1,3-THIAZOL-5-YL}FORMAMIDO)PENTANOIC ACID;N~5~-carbamoyl-N~2~-({4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-ornithine;rac-(2S)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]thiazole-5-carbonyl]amino]-5-ureido-pentanoic acid	460.102825	1.69677	both	otavapep	pluskal_iocb_peptide_Peptide01_A10_id
VOQZFGXPAMONIC-UHFFFAOYSA-N	VOQZFGXPAMONIC	COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1	COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1	AKOS015861820	AKOS015861820;2-[4-[(4-methoxybenzoyl)amino]butanoylamino]-3-phenyl-propanoic acid	384.168522	1.4454699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_A10_id
ATZKNJQPPLSNBB-UHFFFAOYSA-N	ATZKNJQPPLSNBB	O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO	O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO	AKOS001846961	AKOS001846961;AKOS016305946;CCG-145126;Z1213667667;3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenoxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one;3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one	441.168856	2.5708200000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_A10_id
HSQQYSDKJAJVKL-RUINGEJQSA-N	HSQQYSDKJAJVKL	CCC(C)C(NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O	CCC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O	AKOS005533386	AKOS005533386;rac-(2S)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methyl-pentanoic acid	386.195405	1.65147	negative	otavapep	pluskal_iocb_peptide_Peptide01_A10_id
ZFMWAZWQMBYWBZ-INIZCTEOSA-N	ZFMWAZWQMBYWBZ	COC(=O)C(CC(C)C)NC(=O)N1CCc2c(C1)[nH]c1ccccc21	COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2c(C1)[nH]c1ccccc21	AKOS016376087	AKOS016376087;methyl rac-(2S)-4-methyl-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)pentanoate	343.189592	2.28546	both	otavapep	pluskal_iocb_peptide_Peptide01_A11_id
XTRLCGPPUHLFCC-UHFFFAOYSA-N	XTRLCGPPUHLFCC	CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1	CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1	AKOS015861003	AKOS015861003;N-[1-benzyl-2-(4-ethoxyanilino)-2-oxo-ethyl]-5-chloro-2-ethylsulfanyl-pyrimidine-4-carboxamide	484.133589	3.560050000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_A11_id
AXONDJBRUIHZEE-UHFFFAOYSA-N	AXONDJBRUIHZEE	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1F	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1F	2-fluoro-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide	2-fluoro-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide;AKOS002334443;AKOS016326706;2-fluoro-N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]benzamide	358.148141	4.276350000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_A11_id
DOUZACXADCXVSP-IBGZPJMESA-N	DOUZACXADCXVSP	O=C(Cc1csc(-c2cc(Cl)ccc2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cc1csc(-c2cc(Cl)ccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	SCHEMBL21560303	SCHEMBL21560303;BDBM512997;US11091451, Compound I-49;AKOS016402478;rac-(2S)-2-[[2-[2-(3-chlorophenyl)thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	439.07574	3.38154	both	otavapep	pluskal_iocb_peptide_Peptide01_A11_id
RTNTWFVYTULZPM-ZDUSSCGKSA-N	RTNTWFVYTULZPM	CC(C)C(NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O	CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O	AKOS025146266	AKOS025146266;(2S)-3-METHYL-2-{[(1-METHYL-1H-INDOL-5-YL)CARBONYL]AMINO}BUTANOIC ACID;rac-(2S)-3-methyl-2-[(1-methylindole-5-carbonyl)amino]butanoic acid	274.131742	1.53417	both	otavapep	pluskal_iocb_peptide_Peptide01_A11_id
WIDQGMPKFHEWDO-UHFFFAOYSA-N	WIDQGMPKFHEWDO	COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cc(OC)ccc1	COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cc(OC)ccc1	STL217725	STL217725;AKOS015860504;methyl N-[(3-methoxyphenyl)carbonyl]-beta-alanylmethioninate;methyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4-methylsulfanyl-butanoate	368.140593	0.7088800000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_A11_id
AJVSQVXQCTVFFY-UHFFFAOYSA-N	AJVSQVXQCTVFFY	COc1ccc(C(CNC(=O)c2cc(OC)ccc2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)c2cc(OC)ccc2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methoxybenzamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methoxybenzamide;AKOS002335391;AKOS016326575;N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methoxy-benzamide	400.178693	3.229630000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A11_id
BZIPRQIDEWGPJJ-IBGZPJMESA-N	BZIPRQIDEWGPJJ	O=C(Cc1csc(-c2ccccc2Cl)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cc1csc(-c2ccccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	SCHEMBL20255649	SCHEMBL20255649;STK653139;AKOS005583849;N-{[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl}-L-tryptophan;rac-(2S)-2-[[2-[2-(2-chlorophenyl)thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	439.07574	3.381540000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A11_id
CJVYTXQTAVGNHZ-NQIIRXRSSA-N	CJVYTXQTAVGNHZ	CCC(C)C(NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O	CC[C@@H](C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O	rac-(2S,3R)-2-[(4-benzhydrylpiperazine-1-carbonyl)amino]-3-methyl-pentanoic acid	rac-(2S,3R)-2-[(4-benzhydrylpiperazine-1-carbonyl)amino]-3-methyl-pentanoic acid	409.236542	3.4930800000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_A12_id
ROABMWZHSDROKN-AWEZNQCLSA-N	ROABMWZHSDROKN	CC(C)CC(NC(=O)CCn1ccc2ccccc21)C(=O)O	CC(C)C[C@H](NC(=O)CCn1ccc2ccccc21)C(=O)O	AKOS016376040	AKOS016376040;(2S)-2-{[3-(1H-INDOL-1-YL)PROPANOYL]AMINO}-4-METHYLPENTANOIC ACID;rac-(2S)-2-(3-indol-1-ylpropanoylamino)-4-methyl-pentanoic acid	302.163043	2.21848	both	otavapep	pluskal_iocb_peptide_Peptide01_A12_id
FLSRXHAKOWBIRZ-IBGZPJMESA-N	FLSRXHAKOWBIRZ	COc1cc2c(cc1)n(CC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)cc2	COc1cc2c(cc1)n(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2	DTXSID101228311	DTXSID101228311;AKOS004937980;1212331-08-2;N-[2-(5-Methoxy-1H-indol-1-yl)acetyl]-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]propanoic acid	391.153206	1.569339999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_A12_id
VBXWGAZWNPVJDJ-ZDUSSCGKSA-N	VBXWGAZWNPVJDJ	COC(=O)CNC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC	COC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC	AKOS016382729	AKOS016382729;METHYL (2S)-3-(1H-INDOL-3-YL)-2-({[(2-METHOXY-2-OXOETHYL)AMINO]CARBONYL}AMINO)PROPANOATE;methyl rac-(2S)-3-(1H-indol-3-yl)-2-[(2-methoxy-2-oxo-ethyl)carbamoylamino]propanoate	333.132471	0.2410700000000012	positive	otavapep	pluskal_iocb_peptide_Peptide01_A12_id
YHIPLLBNIICVQR-UHFFFAOYSA-N	YHIPLLBNIICVQR	COc1c(-n2cnnn2)cc(NC(=O)CCc2c[nH]c3ccccc23)cc1	COc1c(-n2cnnn2)cc(NC(=O)CCc2c[nH]c3ccccc23)cc1	3-(1H-indol-3-yl)-N-[4-methoxy-3-(1H-tetrazol-1-yl)phenyl]propanamide	3-(1H-indol-3-yl)-N-[4-methoxy-3-(1H-tetrazol-1-yl)phenyl]propanamide;1190261-20-1;EiM08-17310;AKOS005670651;3-(1H-indol-3-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]propanamide	362.149124	1.2073399999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_A12_id
UILCZGGPKWRGOK-UHFFFAOYSA-N	UILCZGGPKWRGOK	O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one	1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one;951967-81-0;STL239892;AKOS016399680	439.131425	1.15024	both	otavapep	pluskal_iocb_peptide_Peptide01_A12_id
MMTNHOVIOHMMNR-IBGZPJMESA-N	MMTNHOVIOHMMNR	O=C(CCc1cc2c(cc1)OCC2)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CCc1cc2c(cc1)OCC2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS027472160	AKOS027472160;rac-(2S)-2-[3-(2,3-dihydrobenzofuran-5-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid	378.157957	1.7925399999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_A12_id
IFNHDUKYMSMXSN-LBPRGKRZSA-N	IFNHDUKYMSMXSN	NC(=O)NCCCC(NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	AKOS016397971	AKOS016397971;5-(CARBAMOYLAMINO)-2-[3-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)PROPANAMIDO]PENTANOIC ACID;rac-(2S)-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-5-ureido-pentanoic acid	376.149518	-0.3290299999999991	both	otavapep	pluskal_iocb_peptide_Peptide01_A12_id
TWIVXHQQTRSWGO-KRWDZBQOSA-N	TWIVXHQQTRSWGO	O=C(CCC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1	O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1	Z-Glu(OBzl)-OH	Z-Glu(OBzl)-OH;5680-86-4;Cbz-Glu(Obzl)-OH;(S)-5-(Benzyloxy)-2-(((benzyloxy)carbonyl)amino)-5-oxopentanoic acid;NSC 169178;N-Cbz-L-glutamic Acid 5-Benzyl Ester;(2S)-5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid;5-Benzyl N-Carbobenzoxy-L-glutamate;MFCD00065697;(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoic acid;(S)-2-Benzyloxycarbonylamino-Pentanedioic Acid 5-Benzyl Ester;Z-Glu(OBzl)OH;Z-L-Glu(Bzl)-Oh;Z-Glu-(OBzl)-OH;N-Carbobenzoxy-L-glutamic Acid 5-Benzyl Ester;5-Benzyl N-Cbz-L-glutamate;SCHEMBL7373019;DTXSID80388858;TWIVXHQQTRSWGO-KRWDZBQOSA-N;AMY22619;AKOS015924087;CS-W011790;DS-1091;FD21354;HY-W011074;N-Cbz-L-glutamic acid gamma-benzylester;B3902;EN300-7385845;J-300103;Q-201454;N-alpha-Benzyloxycarbonyl-L-glutamic-acid-gamma-benzyl ester;(S)-5-(benzyloxy)-2-(benzyloxycarbonylamino)-5-oxopentanoic acid;rac-(2S)-5-benzyloxy-2-(benzyloxycarbonylamino)-5-oxo-pentanoic acid	371.136887	2.780180000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_A13_id
JIDBOGTUFXHBPQ-UHFFFAOYSA-N	JIDBOGTUFXHBPQ	Cc1nc2c(ccc(NC(=O)Cc3c[nH]c4ccccc34)c2)n1CCCN(C)C	Cc1nc2c(ccc(NC(=O)Cc3c[nH]c4ccccc34)c2)n1CCCN(C)C	N-{1-[3-(dimethylamino)propyl]-2-methyl-1H-benzimidazol-5-yl}-2-(1H-indol-3-yl)acetamide	N-{1-[3-(dimethylamino)propyl]-2-methyl-1H-benzimidazol-5-yl}-2-(1H-indol-3-yl)acetamide;1574408-72-2;EiM08-31641;AKOS022110020;N-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-1,3-BENZIMIDAZOL-5-YL}-2-(1H-INDOL-3-YL)ACETAMIDE;N-[1-[3-(dimethylamino)propyl]-2-methyl-benzimidazol-5-yl]-2-(1H-indol-3-yl)acetamide	389.22156	2.612050000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_A13_id
SVAUAIZDSMENJW-UHFFFAOYSA-N	SVAUAIZDSMENJW	COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1	COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1	N-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide;1401558-98-2;EiM08-27895;STL313496;AKOS022115848;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-3-(3-methoxyisoxazol-5-yl)propanamide	389.173942	2.9904400000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_A13_id
JIYZDAQMUUEUEA-MRXNPFEDSA-N	JIYZDAQMUUEUEA	Cc1c(CCC(=O)NCC(=O)NC(CC(C)C)C(=O)O)c(=O)oc2c1ccc(O)c2C	Cc1c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c1ccc(O)c2C	EiM07-28458	EiM07-28458;AKOS016376064;2-{2-[3-(7-HYDROXY-4,8-DIMETHYL-2-OXO-2H-CHROMEN-3-YL)PROPANAMIDO]ACETAMIDO}-4-METHYLPENTANOIC ACID;rac-(2R)-2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-chromen-3-yl)propanoylamino]acetyl]amino]-4-methyl-pentanoic acid	432.189651	1.6246700000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_A13_id
XXNWYOHPHXHNNM-KRWDZBQOSA-N	XXNWYOHPHXHNNM	O=C(Cn1nc2CCCCCc2cc1=O)NC(Cc1ccccc1)C(=O)O	O=C(Cn1nc2CCCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402559	AKOS016402559;2-(2-{3-OXO-2H,3H,5H,6H,7H,8H,9H-CYCLOHEPTA[C]PYRIDAZIN-2-YL}ACETAMIDO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-3-phenyl-propanoic acid	369.168856	2.06006	both	otavapep	pluskal_iocb_peptide_Peptide01_A13_id
REUQZQYQUMYSGN-SFHVURJKSA-N	REUQZQYQUMYSGN	O=C(Cc1cc2c(cc1)OCC2)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cc1cc2c(cc1)OCC2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS027472137	AKOS027472137;N-[(2,3-dihydro-1-benzofuran-5-yl)acetyl]-L-tryptophan;rac-(2S)-2-[[2-(2,3-dihydrobenzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	364.142307	1.40244	both	otavapep	pluskal_iocb_peptide_Peptide01_A13_id
HMRXALUEMNXPGR-LBPRGKRZSA-N	HMRXALUEMNXPGR	CSCCC(NC(=O)Cn1nc2CCCCc2cc1=O)C(=O)O	CSCC[C@H](NC(=O)Cn1nc2CCCCc2cc1=O)C(=O)O	AKOS016387036	AKOS016387036;(2S)-4-(METHYLSULFANYL)-2-({2-[3-OXO-5,6,7,8-TETRAHYDRO-2(3H)-CINNOLINYL]ACETYL}AMINO)BUTANOIC ACID;rac-(2S)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid	339.125277	1.2350699999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_A13_id
QWWPPLKLWCLNKY-XPPIMPSXSA-N	QWWPPLKLWCLNKY	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCOCC2)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCOCC2)CC1	AKOS024459958	AKOS024459958;4-isopropyl-N-[rac-(1R)-1-benzyl-2-oxo-2-(tetrahydropyran-4-ylmethylamino)ethyl]cyclohexanecarboxamide	414.288243	3.664390000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_A13_id
NVHRBKWBZMERNA-UHFFFAOYSA-N	NVHRBKWBZMERNA	CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2	CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2	1219581-53-9	1219581-53-9;3-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide;AKOS005666740;3-(1,3-BENZODIOXOL-5-YL)-N-[2-(1H-INDOL-3-YL)ETHYL]-2-METHYL-1-OXO-1,2,3,4-TETRAHYDRO-4-ISOQUINOLINECARBOXAMIDE;N-(2-(1H-indol-3-yl)ethyl)-3-(benzo[d][1,3]dioxol-5-yl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide;3-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide	467.184506	2.5939200000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_A14_id
HUKWUYRJEKGMFU-QGZVFWFLSA-N	HUKWUYRJEKGMFU	O=C(Cc1cc(=O)oc2c1ccc(O)c2)NC(CSCc1ccccc1)C(=O)O	O=C(Cc1cc(=O)oc2c1ccc(O)c2)N[C@H](CSCc1ccccc1)C(=O)O	EiM07-29661	EiM07-29661;STL464450;AKOS004938120;S-benzyl-N-[(7-hydroxy-2-oxo-2H-chromen-4-yl)acetyl]-D-cysteine;rac-(2S)-3-benzylsulfanyl-2-[[2-(7-hydroxy-2-oxo-chromen-4-yl)acetyl]amino]propanoic acid	413.093308	2.4435400000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_A14_id
PJGCEJBXBLECFB-KRWDZBQOSA-N	PJGCEJBXBLECFB	CSCCC(NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O	CSCC[C@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O	AKOS004938769	AKOS004938769;rac-(2S)-4-methylsulfanyl-2-[[2-(2-phenylindol-1-yl)acetyl]amino]butanoic acid	382.135114	2.8223600000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_A14_id
BWMTWJPZQBTIGE-IBGZPJMESA-N	BWMTWJPZQBTIGE	O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12	O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12	AKOS027473888	AKOS027473888;2-(4-pyridyl)-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]quinoline-4-carboxamide	383.163377	2.71234	both	otavapep	pluskal_iocb_peptide_Peptide01_A14_id
XWPGRFLGDKRZRP-LBPRGKRZSA-N	XWPGRFLGDKRZRP	Cc1c(C(=O)NC(CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1	Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1	EiM08-03954	EiM08-03954;AKOS016388508;5-(CARBAMOYLAMINO)-2-[(4-METHYL-2-PHENYL-1,3-THIAZOL-5-YL)FORMAMIDO]PENTANOIC ACID;rac-(2S)-2-[(4-methyl-2-phenyl-thiazole-5-carbonyl)amino]-5-ureido-pentanoic acid	376.120526	1.2605799999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_A14_id
XGXOQFOUWJWDSP-UHFFFAOYSA-N	XGXOQFOUWJWDSP	O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one	1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one;951965-47-2;EiM08-17745;STK640932;AKOS005572312;AKOS008497704	469.124232	2.00884	negative	otavapep	pluskal_iocb_peptide_Peptide01_A14_id
AWASFDWDSZUCGT-UHFFFAOYSA-N	AWASFDWDSZUCGT	CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1	CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1	2-chloro-N-[2-(1H-imidazol-4-yl)ethyl]-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide	2-chloro-N-[2-(1H-imidazol-4-yl)ethyl]-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide;1574398-94-9;EiM08-33807;AKOS025145241;2-chloro-N-[2-(1H-imidazol-4-yl)ethyl]-5-isobutyl-thiazole-4-carboxamide	312.08116	2.52647	positive	otavapep	pluskal_iocb_peptide_Peptide01_A14_id
NFLMBAJPCIVHSK-KITAHSCOSA-N	NFLMBAJPCIVHSK	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1	AKOS024459980	AKOS024459980;1-[rac-(2R)-2-[(4-isopropylcyclohexanecarbonyl)amino]-3-phenyl-propanoyl]piperidine-4-carboxamide	427.283492	2.8454900000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_A14_id
PDDLZJDJOCZSMF-GOSISDBHSA-N	PDDLZJDJOCZSMF	O=C(NCCc1c[nH]c2ccccc12)C(c1ccccc1)n1cnnn1	O=C(NCCc1c[nH]c2ccccc12)[C@@H](c1ccccc1)n1cnnn1	EiM08-18158	EiM08-18158;AKOS016400166;rac-(2R)-N-[2-(1H-indol-3-yl)ethyl]-2-phenyl-2-(tetrazol-1-yl)acetamide	346.154209	1.5648599999999993	positive	otavapep	pluskal_iocb_peptide_Peptide01_A15_id
FSJULAQQWFCXPN-INIZCTEOSA-N	FSJULAQQWFCXPN	Cc1cc(O)c2c(C)c(CC(=O)NC(Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1	Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1	EiM07-29502	EiM07-29502;STL464301;AKOS016390740;N-[(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-L-tyrosine;rac-(2S)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxo-chromen-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid	411.131802	1.50345	both	otavapep	pluskal_iocb_peptide_Peptide01_A15_id
LKNYYDDSVLPADN-UHFFFAOYSA-N	LKNYYDDSVLPADN	CC(C)C(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1	CC(C)C(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1	STL316590	STL316590;AKOS022098881;N-{1-[(4-hydroxyphenyl)amino]-3-methyl-1-oxobutan-2-yl}-4-phenylpiperazine-1-carboxamide;N-[1-[(4-hydroxyphenyl)carbamoyl]-2-methyl-propyl]-4-phenyl-piperazine-1-carboxamide	396.216141	1.6634699999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_A15_id
CUHMLLWMAHMVCE-IBGZPJMESA-N	CUHMLLWMAHMVCE	O=C(CCc1nc(-c2c3cc[nH]c3ccc2)no1)NC(C(=O)O)c1ccccc1	O=C(CCc1nc(-c2c3cc[nH]c3ccc2)no1)N[C@H](C(=O)O)c1ccccc1	AKOS027472520	AKOS027472520;(2S)-2-({3-[3-(1H-INDOL-4-YL)-1,2,4-OXADIAZOL-5-YL]PROPANOYL}AMINO)-2-PHENYLETHANOIC ACID;rac-(2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenyl-acetic acid	390.132805	2.17474	both	otavapep	pluskal_iocb_peptide_Peptide01_A15_id
LXWDRKPBEUZCAF-FQEVSTJZSA-N	LXWDRKPBEUZCAF	CSCCC(NC(=O)CCn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	CSCC[C@H](NC(=O)CCn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	AKOS016387124	AKOS016387124;(2S)-2-({3-[5-(BENZYLOXY)-1H-INDOL-1-YL]PROPANOYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[3-(5-benzyloxyindol-1-yl)propanoylamino]-4-methylsulfanyl-butanoic acid	426.161328	2.9873600000000007	missing	otavapep	pluskal_iocb_peptide_Peptide01_A15_id
WMAXERHIRHGSAK-UHFFFAOYSA-N	WMAXERHIRHGSAK	COc1cc2c(cc1)[nH]cc2CCNC(=O)C1(c2ccccc2)CCOCC1	COc1cc2c(cc1)[nH]cc2CCNC(=O)C1(c2ccccc2)CCOCC1	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyltetrahydro-2H-pyran-4-carboxamide	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyltetrahydro-2H-pyran-4-carboxamide;1374521-08-0;EiM08-24581;AKOS024460121;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyloxane-4-carboxamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-tetrahydropyran-4-carboxamide	378.194343	2.5833500000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_A15_id
YCXJWZMMTSVQPW-IAXJKZSUSA-N	YCXJWZMMTSVQPW	CCC(C)C(NC(=O)N1CCCc2ccccc21)C(=O)O	CCC(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O	AKOS010432062	AKOS010432062;rac-(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3-methyl-pentanoic acid	290.163043	2.21278	both	otavapep	pluskal_iocb_peptide_Peptide01_A15_id
OVCPRVKAWVYLAG-UHFFFAOYSA-N	OVCPRVKAWVYLAG	Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1	Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1	N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide	N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide;1232801-71-6;EiM08-18495;AKOS005666911;N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-pyrrol-1-yl-pyrazole-4-carboxamide	333.15896	1.9367499999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_A15_id
VYTVVDSDIJEJEF-SFHVURJKSA-N	VYTVVDSDIJEJEF	COc1c(OC)cc(-c2nn(CC(=O)NC(Cc3ccccc3)C(=O)O)c(=O)cc2)cc1	COc1c(OC)cc(-c2nn(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc2)cc1	AKOS016384361	AKOS016384361;(2S)-2-({2-[3-(3,4-DIMETHOXYPHENYL)-6-OXO-1(6H)-PYRIDAZINYL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;(S)-2-(2-(3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetamido)-3-phenylpropanoic acid;rac-(2S)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxo-pyridazin-1-yl]acetyl]amino]-3-phenyl-propanoic acid	437.158685	1.2799400000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_A16_id
BKQWVCJSMUSINU-UHFFFAOYSA-N	BKQWVCJSMUSINU	Cc1nc2c(ccc(NC(=O)CCc3c[nH]c4ccccc34)c2)n1CCCN(C)C	Cc1nc2c(ccc(NC(=O)CCc3c[nH]c4ccccc34)c2)n1CCCN(C)C	N-{1-[3-(dimethylamino)propyl]-2-methyl-1H-benzimidazol-5-yl}-3-(1H-indol-3-yl)propanamide	N-{1-[3-(dimethylamino)propyl]-2-methyl-1H-benzimidazol-5-yl}-3-(1H-indol-3-yl)propanamide;1574465-89-6;EiM08-31631;AKOS022110018;N-[1-[3-(dimethylamino)propyl]-2-methyl-benzimidazol-5-yl]-3-(1H-indol-3-yl)propanamide	403.237211	3.002150000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A16_id
FDTBTRVZDPUVFT-UHFFFAOYSA-N	FDTBTRVZDPUVFT	CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O	CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O	N-{[2-(1H-Pyrrol-1-yl)-1,3-benzothiazol-6-yl]carbonyl}-L-isoleucine	N-{[2-(1H-Pyrrol-1-yl)-1,3-benzothiazol-6-yl]carbonyl}-L-isoleucine;3-methyl-2-{[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]formamido}pentanoic acid;1453874-13-9;AKOS004938135;EN300-717841;3-methyl-2-[(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)amino]pentanoic acid	357.114712	2.6429600000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_A16_id
HHLKTDPNQSLDMO-UHFFFAOYSA-N	HHLKTDPNQSLDMO	Cc1c(C)c(-n2cnnn2)c(C(=O)NCCc2c[nH]c3c2cc(Cl)cc3)cc1	Cc1c(C)c(-n2cnnn2)c(C(=O)NCCc2c[nH]c3c2cc(Cl)cc3)cc1	N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethyl-2-(1H-tetrazol-1-yl)benzamide	N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethyl-2-(1H-tetrazol-1-yl)benzamide;1232770-01-2;EiM08-18637;AKOS005662888;N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide	394.130887	2.5490700000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_A16_id
DLRUNVXFGVLQAI-INIZCTEOSA-N	DLRUNVXFGVLQAI	CC(=O)c1cn(CCC(=O)NC(CC(C)C)C(=O)O)c2ccccc12	CC(=O)c1cn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12	CHEMBL3438433	CHEMBL3438433;EiM08-13482;AKOS016375059;(2S)-2-{[3-(3-ACETYL-1H-INDOL-1-YL)PROPANOYL]AMINO}-4-METHYLPENTANOIC ACID;rac-(2S)-2-[3-(3-acetylindol-1-yl)propanoylamino]-4-methyl-pentanoic acid	344.173607	2.36637	both	otavapep	pluskal_iocb_peptide_Peptide01_A16_id
PHEBCJJRPCWKLL-QFIPXVFZSA-N	PHEBCJJRPCWKLL	O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)NC(Cc1ccccc1)C(=O)O	O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402534	AKOS016402534;(2S)-2-({2-[3-(1-NAPHTHYL)-6-OXO-1(6H)-PYRIDAZINYL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-[3-(1-naphthyl)-6-oxo-pyridazin-1-yl]acetyl]amino]-3-phenyl-propanoic acid	427.153206	2.9123400000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_A16_id
BEWRBAQGWSLQHR-HNNXBMFYSA-N	BEWRBAQGWSLQHR	COC(=O)CCC(NC(=O)NCCc1c[nH]c2c1cc(Cl)cc2)C(=O)OC	COC(=O)CC[C@H](NC(=O)NCCc1c[nH]c2c1cc(Cl)cc2)C(=O)OC	AKOS016382675	AKOS016382675;DIMETHYL (2S)-2-[({[2-(5-CHLORO-1H-INDOL-3-YL)ETHYL]AMINO}CARBONYL)AMINO]PENTANEDIOATE;dimethyl rac-(2S)-2-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoylamino]pentanedioate	395.124798	1.67467	both	otavapep	pluskal_iocb_peptide_Peptide01_A16_id
QHBUWFDSIGAPQM-QMTHXVAHSA-N	QHBUWFDSIGAPQM	CCC(C)C(CO)NC(=O)CCc1c(C)n2[nH]c(=O)cc2nc1C	CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)n2[nH]c(=O)cc2nc1C	AKOS027474313	AKOS027474313;3-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[rac-(1S,2R)-1-(hydroxymethyl)-2-methyl-butyl]propanamide	334.200491	1.61679	positive	otavapep	pluskal_iocb_peptide_Peptide01_A16_id
CIFIJDFAOPFPGU-IBGZPJMESA-N	CIFIJDFAOPFPGU	O=C(Cc1csc(-c2ccc(F)cc2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	SCHEMBL20255511	SCHEMBL20255511;STK645939;AKOS005576983;N-{[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl}-L-tryptophan;rac-(2S)-2-[[2-[2-(4-fluorophenyl)thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	423.105291	2.8672400000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_A17_id
SZLLQGPMXSWXHT-AWEZNQCLSA-N	SZLLQGPMXSWXHT	COc1ccccc1-c1nc(CC(=O)NC(CC(C)C)C(=O)O)cs1	COc1ccccc1-c1nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs1	SCHEMBL20255547	SCHEMBL20255547;AKOS016376082;rac-(2S)-2-[[2-[2-(2-methoxyphenyl)thiazol-4-yl]acetyl]amino]-4-methyl-pentanoic acid	362.130028	2.07956	both	otavapep	pluskal_iocb_peptide_Peptide01_A17_id
ITLUQYSOARYKJW-KNVGNIICSA-N	ITLUQYSOARYKJW	O=C(O)C(Cc1ccccc1)NC(=O)C1COc2ccccc2O1	O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1COc2ccccc2O1	CHEMBL4969896	CHEMBL4969896;AKOS016402504;N-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)phenylalanine;rac-(2S)-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-phenyl-propanoic acid	327.110673	0.6589699999999996	negative	otavapep	pluskal_iocb_peptide_Peptide01_A17_id
FIKJFBKIACZRMB-ZDUSSCGKSA-N	FIKJFBKIACZRMB	CC(C)CC(NC(=O)c1cc2c(cc1)ccn2C)C(=O)O	CC(C)C[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O	AKOS025146044	AKOS025146044;(2S)-4-METHYL-2-{[(1-METHYL-1H-INDOL-6-YL)CARBONYL]AMINO}PENTANOIC ACID;rac-(2S)-4-methyl-2-[(1-methylindole-6-carbonyl)amino]pentanoic acid	288.147392	1.92427	both	otavapep	pluskal_iocb_peptide_Peptide01_A17_id
VWSXEYZFIVBFPH-FQEVSTJZSA-N	VWSXEYZFIVBFPH	COc1ccc(-c2cn(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cn2)cc1	COc1ccc(-c2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cn2)cc1	AKOS027472516	AKOS027472516;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[5-(4-methoxyphenyl)-2-oxo-pyrazin-1-yl]acetyl]amino]propanoic acid	446.15902	1.786629999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_A17_id
SNSCTRWPGBQXRD-UHFFFAOYSA-N	SNSCTRWPGBQXRD	O=C(O)CC1(CNC(=O)CCc2c[nH]c3ccccc23)CCCCC1	O=C(O)CC1(CNC(=O)CCc2c[nH]c3ccccc23)CCCCC1	[1-({[3-(1H-indol-3-yl)propanoyl]amino}methyl)cyclohexyl]acetic acid	[1-({[3-(1H-indol-3-yl)propanoyl]amino}methyl)cyclohexyl]acetic acid;924778-62-1;AKOS004937062;2-[1-({[3-(1H-INDOL-3-YL)PROPANOYL]AMINO}METHYL)CYCLOHEXYL]ACETIC ACID;2-[1-[[3-(1H-indol-3-yl)propanoylamino]methyl]cyclohexyl]acetic acid	342.194343	3.1587700000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_A17_id
RKQYVACBKBZREO-UHFFFAOYSA-N	RKQYVACBKBZREO	Cc1ccccc1Nc1c2cnn(C)c2nc(Nc2ccccc2)n1	Cc1ccccc1Nc1c2cnn(C)c2nc(Nc2ccccc2)n1	896005-10-0	896005-10-0;1-methyl-N4-(2-methylphenyl)-N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;SCHEMBL4057912;1-methyl-N6-phenyl-N4-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;AKOS002311158;CCG-170549;1-methyl-N~4~-(2-methylphenyl)-N~6~-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;F2031-0457;1-methyl-4-N-(2-methylphenyl)-6-N-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine;1-methyl-N4-(o-tolyl)-N6-phenyl-pyrazolo[3,4-d]pyrimidine-4,6-diamine	330.159295	2.15335	positive	otavapep	pluskal_iocb_peptide_Peptide01_A17_id
VEKOJSRNQVRNOJ-IRXDYDNUSA-N	VEKOJSRNQVRNOJ	O=C(O)C(Cc1ccccc1)NC(=O)N1Cc2ccccc2CC1C(=O)O	O=C(O)[C@H](Cc1ccccc1)NC(=O)N1Cc2ccccc2C[C@H]1C(=O)O	STL458125	STL458125;AKOS004937337;(3S)-2-({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID;(3S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;rac-(3S)-2-[[rac-(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid	368.137222	1.73927	missing	otavapep	pluskal_iocb_peptide_Peptide01_A17_id
IKQJAVNXTUUQNA-UHFFFAOYSA-N	IKQJAVNXTUUQNA	O=C(O)CNC(=O)c1c(-c2ccccc2)oc2c1cc(OCc1ccccc1)cc2	O=C(O)CNC(=O)c1c(-c2ccccc2)oc2c1cc(OCc1ccccc1)cc2	AKOS016402385	AKOS016402385;2-{[5-(BENZYLOXY)-2-PHENYL-1-BENZOFURAN-3-YL]FORMAMIDO}ACETIC ACID;2-[(5-benzyloxy-2-phenyl-benzofuran-3-carbonyl)amino]acetic acid	401.126323	3.112930000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_A18_id
IGFATNASWLSOTD-UHFFFAOYSA-N	IGFATNASWLSOTD	O=C1NC(=O)C2C1Sc1c(sc(=O)n1Cc1ccccc1)C2c1c[nH]c2ccccc12	O=C1NC(=O)C2C1Sc1c(sc(=O)n1Cc1ccccc1)C2c1c[nH]c2ccccc12	AKOS001695307	AKOS001695307;AKOS016297122;SR-01000087492;SR-01000087492-1;4-benzyl-8-(1H-indol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione	447.071133	3.5175300000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_A18_id
DDVFYOSSXIJRGR-HNNXBMFYSA-N	DDVFYOSSXIJRGR	O=C(O)C(Cc1ccccc1)NC(=O)N1CCc2ccccc21	O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21	N-(2,3-dihydro-1H-indol-1-ylcarbonyl)-L-phenylalanine	N-(2,3-dihydro-1H-indol-1-ylcarbonyl)-L-phenylalanine;(2S)-2-(2,3-dihydroindole-1-carbonylamino)-3-phenylpropanoic acid;1014412-84-0;STL226213;AKOS004937590;rac-(2S)-2-(indoline-1-carbonylamino)-3-phenyl-propanoic acid	310.131742	1.96457	both	otavapep	pluskal_iocb_peptide_Peptide01_A18_id
VEJGHNSSFYPZQT-RSXQAXDFSA-N	VEJGHNSSFYPZQT	CC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O	C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O	AKOS004937033	AKOS004937033;AKOS005556898;rac-(2S)-2-[[2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]propanoic acid	441.109148	2.4739500000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_A18_id
QAPLIXUJSBSLLT-UHFFFAOYSA-N	QAPLIXUJSBSLLT	COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1	COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1	6-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	6-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;878063-63-9;AKOS001906781;CCG-170404;6-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-N-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine	415.212058	1.0288299999999997	positive	otavapep	pluskal_iocb_peptide_Peptide01_A18_id
PRZZAJIPNWDSGR-KRWDZBQOSA-N	PRZZAJIPNWDSGR	COC(=O)C(CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1	COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1	AKOS005646365	AKOS005646365;METHYL (2S)-2-({[4-(1H-INDOL-3-YLCARBONYL)PIPERAZINO]CARBONYL}AMINO)-4-(METHYLSULFANYL)BUTANOATE;methyl rac-(2S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-4-methylsulfanyl-butanoate	418.167476	1.44687	both	otavapep	pluskal_iocb_peptide_Peptide01_A18_id
OLTOZLDZIHCZAV-GJZGRUSLSA-N	OLTOZLDZIHCZAV	CC(C)CC(NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	EiM07-17670	EiM07-17670;AKOS016376521;2-[2-(2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)-3-METHYLBUTANAMIDO]-4-METHYLPENTANOIC ACID;rac-(2S)-4-methyl-2-[[rac-(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methyl-butanoyl]amino]pentanoic acid	375.179421	2.8737600000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_A18_id
NPXZPMKLBWWHMD-UHFFFAOYSA-N	NPXZPMKLBWWHMD	COc1ccc(Nc2c3cnn(C)c3nc(N3CCC(Cc4ccccc4)CC3)n2)cc1	COc1ccc(Nc2c3cnn(C)c3nc(N3CCC(Cc4ccccc4)CC3)n2)cc1	6-(4-benzylpiperidin-1-yl)-N-(4-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	6-(4-benzylpiperidin-1-yl)-N-(4-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;STK890998;AKOS001910181;6-(4-benzyl-1-piperidyl)-N-(4-methoxyphenyl)-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine	428.23246	2.4872299999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_A18_id
UYVGFQDAJKDGJC-KRWDZBQOSA-N	UYVGFQDAJKDGJC	COC(=O)C(CCSC)NC(=O)c1c(-n2cccc2)n(-c2ccc(F)cc2)nc1	COC(=O)[C@H](CCSC)NC(=O)c1c(-n2cccc2)n(-c2ccc(F)cc2)nc1	AKOS016382692	AKOS016382692;METHYL (2S)-2-({[1-(4-FLUOROPHENYL)-5-(1H-PYRROL-1-YL)-1H-PYRAZOL-4-YL]CARBONYL}AMINO)-4-(METHYLSULFANYL)BUTANOATE;methyl rac-(2S)-2-[[1-(4-fluorophenyl)-5-pyrrol-1-yl-pyrazole-4-carbonyl]amino]-4-methylsulfanyl-butanoate	416.13184	2.39187	positive	otavapep	pluskal_iocb_peptide_Peptide01_A19_id
RJNVIGNTCGBXET-OAQYLSRUSA-N	RJNVIGNTCGBXET	COc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1	COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1	EiM08-08779	EiM08-08779;AKOS016383498;N-[rac-(1R)-1-benzyl-2-(3-methoxyanilino)-2-oxo-ethyl]benzofuran-2-carboxamide	414.157957	3.0403400000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_A19_id
GSRWCMDHTTYIRT-UHFFFAOYSA-N	GSRWCMDHTTYIRT	c1ccc(N2CCN(c3nc4nccnc4c(N4CCOCC4)n3)CC2)cc1	c1ccc(N2CCN(c3nc4nccnc4c(N4CCOCC4)n3)CC2)cc1	4-[2-(4-phenylpiperazinyl)pteridin-4-yl]morpholine	4-[2-(4-phenylpiperazinyl)pteridin-4-yl]morpholine;1144494-09-6;AKOS002337548;NCGC00306848-01;AB01182362-02;Z1013750858;4-[2-(4-phenylpiperazin-1-yl)pteridin-4-yl]morpholine	377.196408	0.0127500000000011	positive	otavapep	pluskal_iocb_peptide_Peptide01_A19_id
FAKSLANWEKLGIV-UHFFFAOYSA-N	FAKSLANWEKLGIV	CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O	CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O	N-[3-(1H-indol-3-yl)propanoyl]norleucine	N-[3-(1H-indol-3-yl)propanoyl]norleucine;1009170-24-4;STK717294;AKOS005534038;2-[3-(1H-INDOL-3-YL)PROPANAMIDO]HEXANOIC ACID;2-[3-(1H-indol-3-yl)propanoylamino]hexanoic acid	302.163043	2.37697	both	otavapep	pluskal_iocb_peptide_Peptide01_A19_id
WKBONKNLKZTFQC-JKSUJKDBSA-N	WKBONKNLKZTFQC	CC(NC(=O)C(C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12	C[C@H](NC(=O)[C@@H](C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12	AKOS004938826	AKOS004938826;N-[2-(1H-INDOL-3-YL)ETHYL]-2-[2-(4-OXO-3,4-DIHYDROQUINAZOLIN-3-YL)PROPANAMIDO]PROPANAMIDE;rac-(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[[rac-(2R)-2-(4-oxoquinazolin-3-yl)propanoyl]amino]propanamide	431.19574	2.29074	both	otavapep	pluskal_iocb_peptide_Peptide01_A19_id
MEILBPKNWUNKKU-UHFFFAOYSA-N	MEILBPKNWUNKKU	O=S(=O)(c1ccccc1)c1c(NCc2cc3c(cc2)OCO3)oc(-c2cccs2)n1	O=S(=O)(c1ccccc1)c1c(NCc2cc3c(cc2)OCO3)oc(-c2cccs2)n1	AKOS002326216	AKOS002326216;Z57362890;n-(1,3-benzodioxol-5-ylmethyl)-4-(phenylsulfonyl)-2-(2-thienyl)-1,3-oxazol-5-amine;4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-thienyl)oxazol-5-amine	440.050064	2.620520000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_A19_id
FUEXJRMNOZHKNQ-LRDDRELGSA-N	FUEXJRMNOZHKNQ	CC(C(=O)NC(Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O	C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O	MLS000762431	MLS000762431;CHEMBL1340917;DTXSID901331114;HMS2744P24;EiM07-17608;STK716985;AKOS005533834;(2S)-2-[[(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-3-phenylpropanoic acid;NCGC00305382-01;958946-26-4;SMR000415993;AB00654965-06;N-[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]-L-phenylalanine;(S)-2-[(S)-2-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-yl)-propionylamino]-3-phenyl-propionic acid;2-[2-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)PROPANAMIDO]-3-PHENYLPROPANOIC ACID;rac-(2S)-3-phenyl-2-[[rac-(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]propanoic acid	366.132805	1.58136	both	otavapep	pluskal_iocb_peptide_Peptide01_A19_id
UMPVEOOKOJMKPZ-UHFFFAOYSA-N	UMPVEOOKOJMKPZ	CCC(NC(=O)c1cc2c(ccc(OC)c2)n1C)C(=O)NCCc1c[nH]c2ccccc12	CCC(NC(=O)c1cc2c(ccc(OC)c2)n1C)C(=O)NCCc1c[nH]c2ccccc12	1050282-78-4	1050282-78-4;N-[1-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)propyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide;AKOS005534191;N-[2-(1H-INDOL-3-YL)ETHYL]-2-[(5-METHOXY-1-METHYL-1H-INDOL-2-YL)FORMAMIDO]BUTANAMIDE;N-[1-[2-(1H-indol-3-yl)ethylcarbamoyl]propyl]-5-methoxy-1-methyl-indole-2-carboxamide	432.216141	2.1068299999999995	negative	otavapep	pluskal_iocb_peptide_Peptide01_A19_id
UVIVKVYXBQDTPB-KKXIITGPSA-N	UVIVKVYXBQDTPB	CCC(C)C(CO)NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1	CC[C@@H](C)[C@@H](CO)NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1	AKOS027474663	AKOS027474663;1-(1H-indazol-3-yl)-5-oxo-N-[rac-(1S,2R)-1-(hydroxymethyl)-2-methyl-butyl]pyrrolidine-3-carboxamide	344.184841	0.6299700000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_A20_id
SSSABMODNNUTPX-INIZCTEOSA-N	SSSABMODNNUTPX	O=C(Cn1cnc2ccccc2c1=O)NC(Cc1ccccc1)C(=O)O	O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O	AKOS004936969	AKOS004936969;(S)-2-(2-(4-oxoquinazolin-3(4H)-yl)acetamido)-3-phenylpropanoic acid;(2S)-2-({2-[4-OXO-3(4H)-QUINAZOLINYL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-3-phenyl-propanoic acid	351.121906	1.62536	both	otavapep	pluskal_iocb_peptide_Peptide01_A20_id
FYRDRWHCLLNEML-JMEGYQLOSA-N	FYRDRWHCLLNEML	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(C(=O)O)C(C)CC)c2C	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C	EiM07-16925	EiM07-16925;AKOS004937380;3-METHYL-2-{2-[(8-METHYL-2-OXO-4-PROPYL-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}PENTANOIC ACID;rac-(2S,3R)-3-methyl-2-[2-(8-methyl-2-oxo-4-propyl-chromen-7-yl)oxypropanoylamino]pentanoic acid	403.199488	3.3363600000000018	both	otavapep	pluskal_iocb_peptide_Peptide01_A20_id
FQWGTWHSZLDHEM-AWEZNQCLSA-N	FQWGTWHSZLDHEM	O=C(Cc1n[nH]c(=O)c2ccccc12)NC(CO)Cc1ccccc1	O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1	AKOS027474769	AKOS027474769;AO-022/43513838;N-(1-benzyl-2-hydroxyethyl)-2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetamide;N-(1-hydroxy-3-phenylpropan-2-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide;2-(4-oxo-3H-phthalazin-1-yl)-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]acetamide	337.142641	1.5474499999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_A20_id
JVACKGHJWHDABG-RMYJWEKJSA-N	JVACKGHJWHDABG	CCC(C)C(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O	CC[C@@H](C)[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O	CHEMBL4890102	CHEMBL4890102;AKOS016387015;2-({4-[(2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)METHYL]CYCLOHEXYL}FORMAMIDO)-3-METHYLPENTANOIC ACID;rac-(2S,3R)-2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-3-methyl-pentanoic acid	415.210721	3.483060000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_A20_id
KGPCJMLPJOTTBS-NRFANRHFSA-N	KGPCJMLPJOTTBS	O=C(COc1cc2c(cc1)c1c(CCCC1)c(=O)o2)NCC(=O)NC(Cc1ccccc1)C(=O)O	O=C(COc1cc2c(cc1)c1c(CCCC1)c(=O)o2)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402561	AKOS016402561;2-{2-[2-({6-OXO-6H,7H,8H,9H,10H-CYCLOHEXA[C]CHROMEN-3-YL}OXY)ACETAMIDO]ACETAMIDO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]acetyl]amino]-3-phenyl-propanoic acid	478.174001	1.8238299999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_A20_id
SLYTWRPPDRGGNX-INIZCTEOSA-N	SLYTWRPPDRGGNX	CC(C)c1c2[nH]cc(C(=O)NC(CO)Cc3ccccc3)c(=O)c2ccc1	CC(C)c1c2[nH]cc(C(=O)N[C@H](CO)Cc3ccccc3)c(=O)c2ccc1	AKOS027474340	AKOS027474340;AKOS037499409;8-isopropyl-4-oxo-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]-1H-quinoline-3-carboxamide	364.178693	3.2922400000000023	both	otavapep	pluskal_iocb_peptide_Peptide01_A20_id
LDJHQNUGYVSZMZ-MRNPHLECSA-N	LDJHQNUGYVSZMZ	Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)cc2	Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2	SMR000650056	SMR000650056;MLS001141036;MLS003901489;CHEMBL1553377;HMS2268C03;EiM07-17048;STL460782;AKOS016376898;AB00864408-07;N-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-L-tryptophan;(2S)-3-(1H-indol-3-yl)-2-({2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}amino)propanoic acid;956942-50-0;rac-(2S)-3-(1H-indol-3-yl)-2-[2-(3,4,8-trimethyl-2-oxo-chromen-7-yl)oxypropanoylamino]propanoic acid	462.179087	3.140760000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A20_id
CFOLHSFRPKVXFV-UHFFFAOYSA-N	CFOLHSFRPKVXFV	COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(COc2ccccc2)occ1	COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(COc2ccccc2)occ1	890613-33-9	890613-33-9;methyl 4,5-dimethoxy-2-(2-(phenoxymethyl)furan-3-carboxamido)benzoate;METHYL 4,5-DIMETHOXY-2-[2-(PHENOXYMETHYL)FURAN-3-AMIDO]BENZOATE;NSC822532;STL022801;AKOS002250482;methyl 4,5-dimethoxy-2-[[2-(phenoxymethyl)furan-3-carbonyl]amino]benzoate;NSC-822532;VU0607074-1;F3244-0005;methyl 4,5-dimethoxy-2-({[2-(phenoxymethyl)furan-3-yl]carbonyl}amino)benzoate	411.131802	1.98273	positive	otavapep	pluskal_iocb_peptide_Peptide01_A21_id
NKZUWQCOEXYFLA-MBABXSBOSA-N	NKZUWQCOEXYFLA	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1ccccc1)C(=O)O)c2	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2	EiM07-16897	EiM07-16897;AKOS004937602;2-{2-[(2-OXO-4-PROPYL-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[2-(2-oxo-4-propyl-chromen-7-yl)oxypropanoylamino]-3-phenyl-propanoic acid	423.168188	3.224540000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A21_id
ACDLFRQZDTZESK-UHFFFAOYSA-N	ACDLFRQZDTZESK	O=C(NC(C(=O)O)c1ccccc1)c1ccccc1	O=C(NC(C(=O)O)c1ccccc1)c1ccccc1	(benzoylamino)(phenyl)acetic acid	(benzoylamino)(phenyl)acetic acid;2-benzamido-2-phenylacetic acid;74536-43-9;2-phenyl-2-(phenylformamido)acetic acid;29670-63-1;2-(benzoylamino)-2-phenylacetic acid;MFCD00666894;SMR000126722;MLS000544965;Bionet2_001416;MLS002206396;SCHEMBL1649573;CHEMBL1722404;DTXSID50403128;ACDLFRQZDTZESK-UHFFFAOYSA-N;HMS1368A08;STK895673;AKOS000264476;AKOS016340002;BENZOYLAMINO-PHENYL-ACETIC ACID;3J-319S;phenyl[(phenylcarbonyl)amino]acetic acid;benzeneacetic acid, .alpha.-(benzoylamino)-;CS-0149807;FT-0683657;EN300-24233;F17497;SR-01000309093;J-501792;SR-01000309093-1;Z85968888;2-benzamido-2-phenyl-acetic acid	255.089543	2.13288	positive	otavapep	pluskal_iocb_peptide_Peptide01_A21_id
BMPTYIBUFGHYKS-UHFFFAOYSA-N	BMPTYIBUFGHYKS	CC(C)CC(NC(=O)c1cc(F)c(F)cc1)C(=O)O	CC(C)CC(NC(=O)c1cc(F)c(F)cc1)C(=O)O	2-[(3,4-DIFLUOROPHENYL)FORMAMIDO]-4-METHYLPENTANOIC ACID	2-[(3,4-DIFLUOROPHENYL)FORMAMIDO]-4-METHYLPENTANOIC ACID;1105577-40-9;2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid;MFCD09808884;AKOS000161580;AKOS016352680;NS-04358;2-[(3,4-difluorobenzoyl)amino]-4-methyl-pentanoic acid	271.102	2.13919	negative	otavapep	pluskal_iocb_peptide_Peptide01_A21_id
NLPNTCULNCBQAK-UHFFFAOYSA-N	NLPNTCULNCBQAK	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc2c(cc1)c(C)cc(=O)o2	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc2c(cc1)c(C)cc(=O)o2	methyl N-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}tryptophanate	methyl N-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}tryptophanate;1397006-35-7;CBDivE_012439;STL526540;AKOS001596400;AKOS016311026;EU-0035329;SR-01000079085;SR-01000079085-1;METHYL 3-(1H-INDOL-3-YL)-2-({[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETYL}AMINO)PROPANOATE;methyl 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]propanoate	434.147786	2.33324	both	otavapep	pluskal_iocb_peptide_Peptide01_A21_id
ZBLIITKZFXILAH-MSXFZWOLSA-N	ZBLIITKZFXILAH	O=c1[nH]ncc(NN=Cc2c(OCc3ccccc3)ccc3ccccc23)c1Br	O=c1[nH]ncc(N/N=C\c2c(OCc3ccccc3)ccc3ccccc23)c1Br	STK917979	STK917979;AKOS002259363;5-[(2Z)-2-{[2-(benzyloxy)naphthalen-1-yl]methylidene}hydrazinyl]-4-bromopyridazin-3(2H)-one;4-[(2Z)-2-[(2-benzyloxy-1-naphthyl)methylene]hydrazino]-5-bromo-1H-pyridazin-6-one	448.053488	4.229630000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_A21_id
XNLXGSGSALUNCM-UHFFFAOYSA-N	XNLXGSGSALUNCM	CCC(CC)C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12	CCC(CC)C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12	2-ethyl-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide	2-ethyl-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide;STL207671;AKOS002335087;AKOS016326740	364.215078	3.8605500000000026	both	otavapep	pluskal_iocb_peptide_Peptide01_A21_id
DMMKMFFBADAPJB-UHFFFAOYSA-N	DMMKMFFBADAPJB	O=C(O)C(Cc1c[nH]c2ccccc12)c1ccccc1	O=C(O)C(Cc1c[nH]c2ccccc12)c1ccccc1	3-(1H-indol-3-yl)-2-phenylpropanoic acid	3-(1H-indol-3-yl)-2-phenylpropanoic acid;1018594-63-2;MFCD10035546;AKOS016401600;NS-04177;3-(1H-indol-3-yl)-2-phenyl-propanoic acid	265.110279	3.040960000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_A21_id
ZHSXKDYZIMWDFM-UHFFFAOYSA-N	ZHSXKDYZIMWDFM	Cc1c(C(Nc2nccs2)c2ccncc2)c2ccccc2[nH]1	Cc1c(C(Nc2nccs2)c2ccncc2)c2ccccc2[nH]1	307543-54-0	307543-54-0;N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]-1,3-thiazol-2-amine;Oprea1_108673;Oprea1_294103;MLS000416297;CHEMBL1608667;HMS2563E23;MFCD02165961;ZINC03851485;AKOS000811453;AKOS016302683;N-[(2-methyl-1H-indol-3-yl)(pyridin-4-yl)methyl]-1,3-thiazol-2-amine;SMR000264117;EU-0039665;SR-01000445617;SR-01000445617-1;Z56800455;F0815-0084;N-((2-methyl-1H-indol-3-yl)(pyridin-4-yl)methyl)thiazol-2-amine;N-[(2-methyl-1H-indol-3-yl)-(4-pyridyl)methyl]thiazol-2-amine	320.109568	3.556160000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_A22_id
PPCHMKCHKYFAOI-UNMCSNQZSA-N	PPCHMKCHKYFAOI	COc1c(C)cc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1	COc1c(C)cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1	AKOS002370675	AKOS002370675;rac-(3S,4R)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxy-3-methyl-phenyl)sulfonyl-1,1-dioxo-thiolan-3-amine	462.128314	1.1482600000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_A22_id
BZPSPRCKSLUNLL-UHFFFAOYSA-N	BZPSPRCKSLUNLL	Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1	Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1	AKOS022132455	"AKOS022132455;""N2-(2-fluorophenyl)-N4-(3-fluorophenyl)-6-morpholino-1,3,5-triazine-2,4-diamine;hydrochloride"""	384.151016	1.57055	positive	otavapep	pluskal_iocb_peptide_Peptide01_A22_id
FZAKTGJDHKFYOP-UHFFFAOYSA-N	FZAKTGJDHKFYOP	CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O	CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O	2-{[2-(benzoylamino)benzoyl]amino}butanoic acid	2-{[2-(benzoylamino)benzoyl]amino}butanoic acid;MLS000088458;CHEMBL1314115;HMS2487L05;MFCD00970304;AKOS003320349;SMR000024078;EU-0005171;SR-01000108735;SR-01000108735-1;2-[(2-benzamidobenzoyl)amino]butanoic acid	326.126657	2.04187	both	otavapep	pluskal_iocb_peptide_Peptide01_A22_id
YCNXJLYOYVQVPB-UHFFFAOYSA-N	YCNXJLYOYVQVPB	CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1	CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1	STL227956	STL227956;AKOS000536463;AKOS016308970;ethyl N-[(4-methylphenyl)sulfonyl]tryptophanate;SR-01000405335;SR-01000405335-1;ethyl 3-(1H-indol-3-yl)-2-(p-tolylsulfonylamino)propanoate	386.130028	2.28317	negative	otavapep	pluskal_iocb_peptide_Peptide01_A22_id
CJMMBUSNZYNGGW-UHFFFAOYSA-N	CJMMBUSNZYNGGW	O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12	O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12	AKOS016398907	AKOS016398907;4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-butanamide	446.177647	3.613940000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_A22_id
CIQJAVMXRZRJKO-UHFFFAOYSA-N	CIQJAVMXRZRJKO	O=C(O)c1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2)ccc1	O=C(O)c1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2)ccc1	MFCD29050695	MFCD29050695;AKOS024459031;3-[[2-[4-(1-piperidyl)anilino]pyrimidin-4-yl]amino]benzoic acid	389.185175	2.694540000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_A22_id
VQZGXLPNABQRGS-UHFFFAOYSA-N	VQZGXLPNABQRGS	O=C1Nc2c3c1cccc3c(S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)cc2	O=C1Nc2c3c1cccc3c(S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)cc2	N-[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]tryptophan	N-[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]tryptophan;AG-690/10785022;AKOS001680674;SR-01000088013;SR-01000088013-1;3-(1H-indol-3-yl)-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]propanoic acid	435.088892	1.4061199999999994	negative	otavapep	pluskal_iocb_peptide_Peptide01_A22_id
NXSBVCGZBRRWPU-UHFFFAOYSA-N	NXSBVCGZBRRWPU	COc1c(OC)cc(C(=O)CC(SCC(NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1	COc1c(OC)cc(C(=O)CC(SCC(NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1	MLS001173057	MLS001173057;CHEMBL1425963;HMS2879G12;AKOS000808792;AKOS016374414;SMR000588393;Z56804163;F1031-0092;2-acetamido-3-((1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl)thio)propanoic acid;2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxo-propyl]sulfanyl-propanoic acid	465.101286	2.9595600000000006	positive	otavapep	pluskal_iocb_peptide_Peptide01_A23_id
NQEDZORQBDRZQV-KRWDZBQOSA-N	NQEDZORQBDRZQV	O=C(CCn1ccc2c1cc(F)cc2)NC(Cc1ccccc1)C(=O)O	O=C(CCn1ccc2c1cc(F)cc2)N[C@@H](Cc1ccccc1)C(=O)O	AKOS005534824	AKOS005534824;rac-(2S)-2-[3-(6-fluoroindol-1-yl)propanoylamino]-3-phenyl-propanoic acid	354.137971	2.4994700000000005	missing	otavapep	pluskal_iocb_peptide_Peptide01_A23_id
QCRWJYLGIRIICG-UHFFFAOYSA-N	QCRWJYLGIRIICG	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cc(O)ccc2)n1	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cc(O)ccc2)n1	AKOS024459045	AKOS024459045;2-[[2-(3-hydroxyanilino)-6-methyl-pyrimidin-4-yl]amino]benzoic acid	336.12224	1.5817499999999998	positive	otavapep	pluskal_iocb_peptide_Peptide01_A23_id
MKLDEWFVEYBALZ-ZVAWYAOSSA-N	MKLDEWFVEYBALZ	O=C(O)CC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O	O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O	AKOS016402391	AKOS016402391;rac-(2S)-2-[[2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid	485.098978	1.92875	both	otavapep	pluskal_iocb_peptide_Peptide01_A23_id
XARTUSSXSHKXQV-UHFFFAOYSA-N	XARTUSSXSHKXQV	Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1	Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1	2-[2-(2,5-dimethylphenoxy)acetamido]-3-(1H-indol-3-yl)propanoicacid	2-[2-(2,5-dimethylphenoxy)acetamido]-3-(1H-indol-3-yl)propanoicacid;Oprea1_507588;MLS000716058;CHEMBL1309447;HMS2632C05;MFCD03011471;AKOS000535215;AKOS016045058;SMR000277575;EU-0049304;2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	366.157957	1.9206799999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_A23_id
NHWURLWKNOOTLU-SFTDATJTSA-N	NHWURLWKNOOTLU	COc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1	COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1	HMS3463B18	HMS3463B18;MFCD10089132;AKOS004926375;CCG-156912;(3S4R)-3-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}-4-(4-METHOXYBENZENESULFONYL)-1LAMBDA6-THIOLANE-11-DIONE;rac-(3S,4R)-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-thiolan-3-amine	448.112664	0.8945500000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_A23_id
WUZZLJPFDHRLJL-GOSISDBHSA-N	WUZZLJPFDHRLJL	NC(=O)NCCCC(NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)O	EiM08-22274	EiM08-22274;AKOS016398013;N~5~-(AMINOCARBONYL)-N~2~-{[2-(4-FLUOROPHENYL)QUINOLIN-4-YL]CARBONYL}-D-ORNITHINE;rac-(2R)-2-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]-5-ureido-pentanoic acid	424.154683	1.80925	both	otavapep	pluskal_iocb_peptide_Peptide01_A23_id
GIDAVQIHGCMLHS-VXKWHMMOSA-N	GIDAVQIHGCMLHS	CC(=O)Nc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1	CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1	HMS3463N20	HMS3463N20;MFCD10043082;AKOS001564734;CCG-157121;N-(4-{[(3R4S)-4-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}-11-DIOXO-1LAMBDA6-THIOLAN-3-YL]SULFONYL}PHENYL)ACETAMIDE;N-[4-[rac-(3R,4S)-4-[2-(1H-indol-3-yl)ethylamino]-1,1-dioxo-thiolan-3-yl]sulfonylphenyl]acetamide	475.123563	0.9261500000000018	both	otavapep	pluskal_iocb_peptide_Peptide01_A23_id
VHNWBUCAXBKHCL-UHFFFAOYSA-N	VHNWBUCAXBKHCL	C=CCc1ccccc1OCC(O)CN1CC(C)OC(C)C1	C=CCc1ccccc1OCC(O)CN1CC(C)OC(C)C1	Oprea1_357986	"Oprea1_357986;AKOS001606174;AKOS016286747;AB00083123-01;""1-(2-allylphenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;hydrochloride"""	305.199094	1.7468800000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_A24_id
KXQDJPFWJGVNBJ-UHFFFAOYSA-N	KXQDJPFWJGVNBJ	COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1	COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1	AKOS005561692	AKOS005561692;N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-5-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide	477.102827	0.5758400000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_A24_id
MMELOQRIEQIYEP-UHFFFAOYSA-N	MMELOQRIEQIYEP	O=C(O)c1cc(Nc2nc(Nc3ccccc3C(=O)O)ncc2)ccc1	O=C(O)c1cc(Nc2nc(Nc3ccccc3C(=O)O)ncc2)ccc1	AKOS025142288	AKOS025142288;2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid	350.101505	1.7283399999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_A24_id
XGPGAYNPTTXYNR-UHFFFAOYSA-N	XGPGAYNPTTXYNR	O=C(O)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1	O=C(O)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1	Oprea1_029019	Oprea1_029019;Oprea1_408733;HMS1615D20;CCG-23643;AKOS001019045;UNM000011036401;SR-01000085135;SR-01000085135-1;2,6-bis(2-carboxyanilino)pyrimidine-4-carboxylic acid	394.091334	1.37183	both	otavapep	pluskal_iocb_peptide_Peptide01_A24_id
KHMKLDUYGAECHP-UHFFFAOYSA-N	KHMKLDUYGAECHP	O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O	O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O	Cambridge id 5147728	Cambridge id 5147728;Oprea1_222929;Oprea1_338472;CBDivE_008861;CCG-46636;2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-phenethyl-3-phenyl-propionamide;AKOS000536266;AKOS016311796;2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenyl-N-(2-phenylethyl)propanamide;EU-0035512;AB00074477-01;SR-01000405665;SR-01000405665-1;SR-01000405665-2;2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenyl-N-(2-phenylethyl)propanamide;2-(1,3-dioxoisoindolin-2-yl)-3-phenyl-N-(2-phenylethyl)propanamide	398.163043	3.0339600000000013	positive	otavapep	pluskal_iocb_peptide_Peptide01_A24_id
WFZQUTAQITZVCO-UHFFFAOYSA-N	WFZQUTAQITZVCO	NC(=O)CC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O	NC(=O)CC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O	3-carbamoyl-2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}propanoic acid	3-carbamoyl-2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}propanoic acid;1093853-51-0;3-carbamoyl-2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}propanoicacid;4-amino-4-oxo-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid;4-amino-4-oxo-2-((2-(trifluoromethyl)quinazolin-4-yl)amino)butanoic acid;C13H11F3N4O3;MFCD08762137;AKOS002365402;AKOS016327810;F3308-2791	328.078325	0.5253599999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_A24_id
FAGGPMNNXQGPNB-UHFFFAOYSA-N	FAGGPMNNXQGPNB	COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1	COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1	AKOS005658427	AKOS005658427;methyl 2-[(4-benzylfuro[3,2-b]pyrrole-5-carbonyl)amino]-3-phenyl-propanoate	402.157957	3.204150000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_A24_id
YDMRHDOXVOGOFL-UHFFFAOYSA-N	YDMRHDOXVOGOFL	NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1	NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1	TimTec1_002563	TimTec1_002563;Cambridge id 6595901;Oprea1_056802;HMS1541E11;AKOS002322369;AKOS016323483;NCGC00173987-01;N-[4-(AMINOSULFONYL)PHENETHYL]-2-PHENYL-2-(PHENYLSULFANYL)ACETAMIDE;2-phenyl-2-phenylsulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide	426.107185	3.2008600000000023	both	otavapep	pluskal_iocb_peptide_Peptide01_A24_id
IUJUDKHYWKXAIY-UHFFFAOYSA-N	IUJUDKHYWKXAIY	COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1	COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1	3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)formamido]propanoicacid	3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)formamido]propanoicacid;Oprea1_183087;Oprea1_382264;MLS001194830;N-(4-methoxybenzoyl)tryptophan;CHEMBL1360160;HMS2879F05;MFCD00226098;STL566371;AKOS000272740;AKOS016040440;N-[(4-methoxyphenyl)carbonyl]tryptophan;SMR000554751;SR-01000405653;SR-01000405653-1;3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid	338.126657	1.6019499999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_B1_id
OAASKAREXXLWCM-JTQLQIEISA-N	OAASKAREXXLWCM	CC(C)C(NC(=O)Nc1ccccc1C(=O)O)C(=O)O	CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O	AKOS016376740	AKOS016376740;2-[[rac-(1S)-1-carboxy-2-methyl-propyl]carbamoylamino]benzoic acid	280.105922	1.18018	both	otavapep	pluskal_iocb_peptide_Peptide01_B1_id
DUHNHTWOZHQHFN-UHFFFAOYSA-N	DUHNHTWOZHQHFN	CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3CCOCC3)n2)cc1	CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3CCOCC3)n2)cc1	433692-03-6	433692-03-6;N2,N4-BIS(4-ETHOXYPHENYL)-6-(MORPHOLIN-4-YL)-1,3,5-TRIAZINE-2,4-DIAMINE;Oprea1_021179;CHEMBL1398238;HMS1802E07;STK037922;2-N,4-N-bis(4-ethoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;AKOS001654074;N,N'-bis(4-ethoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;NCGC00100645-01;F2703-0276;N,N'-bis(4-ethoxyphenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine;N2,N4-bis(4-ethoxyphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine	436.222289	1.1649300000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_B1_id
OEGJBGMKJHMNER-UHFFFAOYSA-N	OEGJBGMKJHMNER	COC(=O)c1cc(NC(=O)c2c(OC)cc(SC)cc2)c(C(=O)OC)cc1	COC(=O)c1cc(NC(=O)c2c(OC)cc(SC)cc2)c(C(=O)OC)cc1	Oprea1_520798	Oprea1_520798;Oprea1_527133;AKOS000644290;DIMETHYL 2-{[2-METHOXY-4-(METHYLSULFANYL)BENZOYL]AMINO}TEREPHTHALATE;dimethyl 2-[(2-methoxy-4-methylsulfanyl-benzoyl)amino]benzene-1,4-dicarboxylate	389.093308	2.12744	positive	otavapep	pluskal_iocb_peptide_Peptide01_B1_id
QJIBDSLAIQGAQL-UHFFFAOYSA-N	QJIBDSLAIQGAQL	NC(=O)c1ccccc1NC(=O)c1ccccc1CCc1ccccc1	NC(=O)c1ccccc1NC(=O)c1ccccc1CCc1ccccc1	N-(2-carbamoylphenyl)-2-phenethylbenzamide	N-(2-carbamoylphenyl)-2-phenethylbenzamide;Oprea1_852501;MFCD01846926;AKOS001607306;EU-0003833;SR-01000422311;SR-01000422311-1;F0901-6463;N-[2-(aminocarbonyl)phenyl]-2-(2-phenylethyl)benzamide;N-(2-carbamoylphenyl)-2-(2-phenylethyl)benzamide	344.152478	3.223550000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B1_id
JIICXBYUQCFWBN-UHFFFAOYSA-N	JIICXBYUQCFWBN	CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O	CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O	N-(1H-indol-2-ylcarbonyl)norvaline	N-(1H-indol-2-ylcarbonyl)norvaline;MFCD09848362;STL226531;AKOS009821185;2-[(1H-INDOL-2-YL)FORMAMIDO]PENTANOIC ACID;2-(1H-indole-2-carbonylamino)pentanoic acid	260.116092	1.66787	negative	otavapep	pluskal_iocb_peptide_Peptide01_B1_id
NYFBITYSOMRRBO-UHFFFAOYSA-N	NYFBITYSOMRRBO	CCCOc1c(OCC)cc(C(CN)c2c[nH]c3ccccc23)cc1	CCCOc1c(OCC)cc(C(CN)c2c[nH]c3ccccc23)cc1	2-(3-ethoxy-4-propoxyphenyl)-2-(1H-indol-3-yl)ethanamine	2-(3-ethoxy-4-propoxyphenyl)-2-(1H-indol-3-yl)ethanamine;881043-65-8;AKOS005170811;2-(3-ethoxy-4-propoxy-phenyl)-2-(1H-indol-3-yl)ethanamine	338.199428	2.983340000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_B1_id
AYSDSVIYOAKLFY-UHFFFAOYSA-N	AYSDSVIYOAKLFY	Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1	ChemDiv1_008987	ChemDiv1_008987;Oprea1_412258;HMS612I11;CCG-19243;AKOS002382949;N-(4,6-dimethylpyrimidin-2-yl)-4-{[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]amino}benzenesulfonamide;SR-01000477231;SR-01000477231-1;N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(6-methylimidazo[2,1-b]thiazol-5-yl)thiazol-2-yl]amino]benzenesulfonamide	497.076236	2.770760000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B1_id
UHEFCPUYMNTBLP-STZFKDTASA-N	UHEFCPUYMNTBLP	C(=NNc1nc2ccccc2s1)c1cc(Oc2ccccc2)ccc1	C(=N\Nc1nc2ccccc2s1)\c1cc(Oc2ccccc2)ccc1	AKOS002346450	AKOS002346450;N-[(Z)-(3-phenoxyphenyl)methyleneamino]-1,3-benzothiazol-2-amine	345.093583	3.7460400000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_B2_id
WIDJYPWEBICQHN-UHFFFAOYSA-N	WIDJYPWEBICQHN	CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O	CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O	2241925-37-9	2241925-37-9;Oprea1_699270;SCHEMBL22501215;DL-(4-(tert-Butyl)benzoyl)leucine;AKOS000127992;AKOS016338198;(4-(TERT-BUTYL)BENZOYL)LEUCINE;F88937;2-[(4-tert-butylbenzoyl)amino]-4-methyl-pentanoic acid	291.183444	3.1037800000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_B2_id
GFBWLGDGRFIYNY-UHFFFAOYSA-N	GFBWLGDGRFIYNY	Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1	Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1	2-((6-((3,5-dimethylphenyl)amino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)ethanol	2-((6-((3,5-dimethylphenyl)amino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)ethanol;897758-30-4;AKOS002311168;2-[[6-(3,5-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol;F2031-0972;2-[[6-(3,5-dimethylanilino)-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol	312.169859	0.4482699999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_B2_id
SCZAHMWMBFURHQ-UHFFFAOYSA-N	SCZAHMWMBFURHQ	CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1	CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1	AKOS016377805	AKOS016377805;N-[2,5-diethoxy-4-[(6-methyl-3-oxo-2H-1,2,4-triazin-5-yl)amino]phenyl]benzamide	409.175004	1.9904399999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_B2_id
PYUQLBKDCPDNBJ-KRWDZBQOSA-N	PYUQLBKDCPDNBJ	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1	AKOS005582055	AKOS005582055;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-3-fluoro-benzamide	367.13322	2.5571800000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_B2_id
UWQANCXHPSBETI-UHFFFAOYSA-N	UWQANCXHPSBETI	COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide;796090-49-8;2-Thiophenecarboxamide, N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-;DTXSID201157741;STL207526;AKOS002335287;AKOS016326663;Z30425602;N-[2-(1H-Indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophenecarboxamide	376.124549	3.7449400000000015	both	otavapep	pluskal_iocb_peptide_Peptide01_B2_id
QGLATJXOQRCZEY-UHFFFAOYSA-N	QGLATJXOQRCZEY	Cc1c(C)cc(Nc2nc(Nc3c(C)ccc(Cl)c3)nc(N3CCOCC3)n2)cc1	Cc1c(C)cc(Nc2nc(Nc3c(C)ccc(Cl)c3)nc(N3CCOCC3)n2)cc1	946209-00-3	946209-00-3;N2-(5-CHLORO-2-METHYLPHENYL)-N4-(3,4-DIMETHYLPHENYL)-6-(MORPHOLIN-4-YL)-1,3,5-TRIAZINE-2,4-DIAMINE;N2-(5-chloro-2-methylphenyl)-N4-(3,4-dimethylphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine;AKOS016391754;F2490-0354;2-N-(5-chloro-2-methylphenyl)-4-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;N2-(5-chloro-2-methyl-phenyl)-N4-(3,4-dimethylphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine	424.177837	2.706880000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_B2_id
GCNHBHXKPVRWGP-SYMSYNOKSA-N	GCNHBHXKPVRWGP	CCC(C)C(NC(=O)N1CCN(C(=O)NC(C(=O)OC)C(C)CC)CC1)C(=O)OC	CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)N[C@@H](C(=O)OC)[C@@H](C)CC)CC1)C(=O)OC	AKOS005533495	AKOS005533495;methyl rac-(2S,3R)-3-methyl-2-[[4-[[rac-(1R,2S)-1-methoxycarbonyl-2-methyl-butyl]carbamoyl]piperazine-1-carbonyl]amino]pentanoate	428.263485	1.1986000000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_B2_id
STLIDIDHVXAQNF-UHFFFAOYSA-N	STLIDIDHVXAQNF	O=C(NCCc1c[nH]c2c1cc(F)cc2)C1(c2ccccc2)CCOCC1	O=C(NCCc1c[nH]c2c1cc(F)cc2)C1(c2ccccc2)CCOCC1	N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-phenyltetrahydro-2H-pyran-4-carboxamide	N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-phenyltetrahydro-2H-pyran-4-carboxamide;1351694-92-2;EiM08-24773;AKOS022136102;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-phenyloxane-4-carboxamide;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-phenyl-tetrahydropyran-4-carboxamide	366.174356	3.176260000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B3_id
HFAPDKHBEIBRAF-UHFFFAOYSA-N	HFAPDKHBEIBRAF	COC(=O)C(Cc1ccccc1)NC(=O)c1nc(SCc2ccccc2)ncc1Cl	COC(=O)C(Cc1ccccc1)NC(=O)c1nc(SCc2ccccc2)ncc1Cl	AKOS005136614	AKOS005136614;methyl 2-[(2-benzylsulfanyl-5-chloro-pyrimidine-4-carbonyl)amino]-3-phenyl-propanoate	441.09139	3.6642600000000014	missing	otavapep	pluskal_iocb_peptide_Peptide01_B3_id
XQQGNBCSJMBTIH-UHFFFAOYSA-N	XQQGNBCSJMBTIH	CN(C)c1ccc(C(CNc2c(C#N)nc(Cc3cccc4ccccc34)o2)N(C)C)cc1	CN(C)c1ccc(C(CNc2c(C#N)nc(Cc3cccc4ccccc34)o2)N(C)C)cc1	AKOS002292772	AKOS002292772;AKOS016330051;5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(1-naphthylmethyl)oxazole-4-carbonitrile	439.237211	3.662600000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_B3_id
WMNXOTFZSBCTAL-UHFFFAOYSA-N	WMNXOTFZSBCTAL	CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(NC(C)=O)cc1	CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(NC(C)=O)cc1	STK983490	STK983490;AKOS005646913;Z45538907;N-(4-ethoxy-3-{[2-(1H-indol-3-yl)ethyl]sulfamoyl}phenyl)acetamide;N-[4-ethoxy-3-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]acetamide	401.140927	1.6118399999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_B3_id
FTBGFWAJCRBCMO-UHFFFAOYSA-N	FTBGFWAJCRBCMO	COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1	COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1	AKOS015861506	AKOS015861506;methyl 2-[4-[(3-methoxybenzoyl)amino]butanoylamino]-3-phenyl-propanoate	398.184172	1.5338700000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_B3_id
UHVMHUSJXNIKIO-UHFFFAOYSA-N	UHVMHUSJXNIKIO	COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1	AKOS015860365	AKOS015860365;methyl 2-[4-[(4-tert-butylbenzoyl)amino]butanoylamino]-4-methyl-pentanoate	390.251858	3.088580000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B3_id
FDZVQRWWWPSSRY-UHFFFAOYSA-N	FDZVQRWWWPSSRY	COc1ccc(OCC(=O)N(C)C(c2ccccc2)c2c[nH]c3ccccc23)cc1	COc1ccc(OCC(=O)N(C)C(c2ccccc2)c2c[nH]c3ccccc23)cc1	N-[1H-indol-3-yl(phenyl)methyl]-2-(4-methoxyphenoxy)-N-methylacetamide	N-[1H-indol-3-yl(phenyl)methyl]-2-(4-methoxyphenoxy)-N-methylacetamide;905779-96-6;AKOS001911808;AKOS016328389;Z1213699258;N-[(1H-indol-3-yl)(phenyl)methyl]-2-(4-methoxyphenoxy)-N-methylacetamide;N-[1H-indol-3-yl(phenyl)methyl]-2-(4-methoxyphenoxy)-N-methyl-acetamide	400.178693	3.3406400000000014	missing	otavapep	pluskal_iocb_peptide_Peptide01_B3_id
UPZJJOCQKSTUDK-JTQLQIEISA-N	UPZJJOCQKSTUDK	COc1c2cc(C(=O)NC(CCCNC(N)=O)C(=O)O)[nH]c2c(OC)cc1	COc1c2cc(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)[nH]c2c(OC)cc1	STL461427	STL461427;AKOS016385143;N~5~-carbamoyl-N~2~-[(4,7-dimethoxy-1H-indol-2-yl)carbonyl]-L-ornithine;5-(CARBAMOYLAMINO)-2-[(4,7-DIMETHOXY-1H-INDOL-2-YL)FORMAMIDO]PENTANOIC ACID;rac-(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]-5-ureido-pentanoic acid	378.153934	-0.5913499999999978	both	otavapep	pluskal_iocb_peptide_Peptide01_B3_id
GUJVMONLGYYCTD-UHFFFAOYSA-N	GUJVMONLGYYCTD	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cc(OC)ccc1	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cc(OC)ccc1	AKOS015861374	AKOS015861374;methyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4-methyl-pentanoate	350.184172	1.0018800000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B4_id
LMKAUGIOPZPMFU-UHFFFAOYSA-N	LMKAUGIOPZPMFU	N#Cc1c(NCc2cc3c(cc2)OCO3)oc(Cc2cccc3ccccc23)n1	N#Cc1c(NCc2cc3c(cc2)OCO3)oc(Cc2cccc3ccccc23)n1	SMR000045880	SMR000045880;MLS000042402;MLS002584275;CHEMBL1459214;HMS2179E16;AKOS005184972;Z1213748458;5-(1,3-benzodioxol-5-ylmethylamino)-2-(1-naphthylmethyl)oxazole-4-carbonitrile	383.126991	2.678390000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B4_id
FRMCNBGGGNBARQ-UHFFFAOYSA-N	FRMCNBGGGNBARQ	CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	STL208836	STL208836;AKOS002291427;AKOS016330048;N-ethyl-N-[1H-indol-3-yl(4-methoxyphenyl)methyl]-3,4,5-trimethoxybenzamide;N-ethyl-N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-3,4,5-trimethoxy-benzamide	474.215472	3.0118100000000005	negative	otavapep	pluskal_iocb_peptide_Peptide01_B4_id
DSQWDBHAFHLYDC-NRFANRHFSA-N	DSQWDBHAFHLYDC	COc1ccc(-c2n[nH]c(C)c2CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1	COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	AKOS027472935	AKOS027472935;(2S)-3-(1H-INDOL-3-YL)-2-({2-[3-(4-METHOXYPHENYL)-5-METHYL-1H-PYRAZOL-4-YL]ACETYL}AMINO)PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetyl]amino]propanoic acid	432.179755	1.794639999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_B4_id
VSXZBFZLPFFRFF-UHFFFAOYSA-N	VSXZBFZLPFFRFF	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1	AKOS016027422	AKOS016027422;5-chloro-N-[1-[(2-methoxyphenyl)carbamoyl]-3-methylsulfanyl-propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	468.10566	3.125160000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B4_id
CGXIKLDMTXDMEW-UHFFFAOYSA-N	CGXIKLDMTXDMEW	NC(=O)c1c(Oc2ccccc2)oc(-c2ccccc2)n1	NC(=O)c1c(Oc2ccccc2)oc(-c2ccccc2)n1	STL370765	STL370765;AKOS024254663;5-phenoxy-2-phenyl-1,3-oxazole-4-carboxamide;5-phenoxy-2-phenyl-oxazole-4-carboxamide	280.084792	1.87325	positive	otavapep	pluskal_iocb_peptide_Peptide01_B4_id
WJIBGQGZUDPSIU-UHFFFAOYSA-N	WJIBGQGZUDPSIU	COc1ccc(OCC(=O)N(C)C(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	COc1ccc(OCC(=O)N(C)C(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	AKOS001544335	AKOS001544335;AKOS016330356;N-[(1H-INDOL-3-YL)(4-METHOXYPHENYL)METHYL]-2-(4-METHOXYPHENOXY)-N-METHYLACETAMIDE;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-(4-methoxyphenoxy)-N-methyl-acetamide	430.189257	2.8868300000000007	missing	otavapep	pluskal_iocb_peptide_Peptide01_B4_id
ZFICSVLOYBUBPD-GOTSBHOMSA-N	ZFICSVLOYBUBPD	COC(=O)C(Cc1ccccc1)NC(=O)C(c1ccccc1)N1Cc2ccccc2C1=O	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c1ccccc1)N1Cc2ccccc2C1=O	AKOS016382595	AKOS016382595;METHYL 2-[2-(1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)-2-PHENYLACETAMIDO]-3-PHENYLPROPANOATE;methyl rac-(2S)-3-phenyl-2-[[rac-(2S)-2-(1-oxoisoindolin-2-yl)-2-phenyl-acetyl]amino]propanoate	428.173607	3.065360000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_B4_id
BKLJGPLPKNUPOF-UHFFFAOYSA-N	BKLJGPLPKNUPOF	COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1	COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1	AKOS015861626	AKOS015861626;methyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]-3-phenyl-propanoate	358.132885	1.3465799999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_B5_id
KJNTYMXXXGWGAR-UHFFFAOYSA-N	KJNTYMXXXGWGAR	COc1ccc(OCC(O)CN(C(=O)c2ccc(OC(C)C)cc2)c2ccc(OC)cc2)cc1	COc1ccc(OCC(O)CN(C(=O)c2ccc(OC(C)C)cc2)c2ccc(OC)cc2)cc1	1018051-94-9	1018051-94-9;Benzamide, N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-(4-methoxyphenyl)-4-(1-methylethoxy)-;DTXSID701124175;AKOS015859196;N-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]-N-(4-methoxyphenyl)-4-(1-methylethoxy)benzamide;N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-isopropoxy-N-(4-methoxyphenyl)benzamide	465.215138	2.29274	positive	otavapep	pluskal_iocb_peptide_Peptide01_B5_id
MIYROIRQNGWDAS-UHFFFAOYSA-N	MIYROIRQNGWDAS	CCOc1c(OC)cc(C(CNC(=O)c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CNC(=O)c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	AKOS002326661	AKOS002326661;AKOS016325398;N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide;N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxy-benzamide	444.204907	3.1659200000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_B5_id
OXCSPHWGLNUPJC-FQEVSTJZSA-N	OXCSPHWGLNUPJC	COc1cc2c(cc1)n(CCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)cc2	COc1cc2c(cc1)n(CCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2	AKOS016384868	AKOS016384868;N-[3-(5-methoxy-1H-indol-1-yl)propanoyl]-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[3-(5-methoxyindol-1-yl)propanoylamino]propanoic acid	405.168856	1.959439999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_B5_id
LSSSDRXEZITOCC-UHFFFAOYSA-N	LSSSDRXEZITOCC	COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	AKOS015861313	AKOS015861313;methyl 4-[[2-[(4-methylbenzoyl)amino]-3-phenyl-propanoyl]amino]butanoate	382.189257	2.241389999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_B5_id
YZTMJBUZQSBLSW-UHFFFAOYSA-N	YZTMJBUZQSBLSW	COc1cc(C(=O)N(C)C(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC	COc1cc(C(=O)N(C)C(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC	AKOS004934496	AKOS004934496;N-[(1H-INDOL-3-YL)(PHENYL)METHYL]-3,4,5-TRIMETHOXY-N-METHYLBENZAMIDE;N-[1H-indol-3-yl(phenyl)methyl]-3,4,5-trimethoxy-N-methyl-benzamide	430.189257	3.075520000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_B5_id
LQGXLJLESWOCEQ-UHFFFAOYSA-N	LQGXLJLESWOCEQ	CCN(C(=O)COc1ccccc1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	CCN(C(=O)COc1ccccc1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	STL208792	STL208792;AKOS002294747;AKOS016330032;N-ethyl-N-[1H-indol-3-yl(4-methoxyphenyl)methyl]-2-phenoxyacetamide;N-ethyl-N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-phenoxy-acetamide	414.194343	3.7307400000000026	missing	otavapep	pluskal_iocb_peptide_Peptide01_B5_id
CVQCXSOEPBUNDY-SFHVURJKSA-N	CVQCXSOEPBUNDY	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-n2cnnn2)cc1	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-n2cnnn2)cc1	AKOS005535067	AKOS005535067;METHYL 3-(1H-INDOL-3-YL)-2-{[4-(1H-1,2,3,4-TETRAZOL-1-YL)PHENYL]FORMAMIDO}PROPANOATE;methyl rac-(2S)-3-(1H-indol-3-yl)-2-[[4-(tetrazol-1-yl)benzoyl]amino]propanoate	390.144038	0.9298499999999996	negative	otavapep	pluskal_iocb_peptide_Peptide01_B5_id
KPMSSDVZXYXWKK-UHFFFAOYSA-N	KPMSSDVZXYXWKK	COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1	COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1	AKOS015861447	AKOS015861447;N-[1-benzyl-2-(4-methoxyanilino)-2-oxo-ethyl]-4-methyl-benzamide	388.178693	2.9762700000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_B6_id
ITKASEDOQYPROC-UHFFFAOYSA-N	ITKASEDOQYPROC	CN(C(=O)COc1ccccc1)C(c1cccs1)c1c[nH]c2ccccc12	CN(C(=O)COc1ccccc1)C(c1cccs1)c1c[nH]c2ccccc12	STL208085	STL208085;AKOS001912497;AKOS016329108;CCG-154604;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-phenoxyacetamide;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYL-2-PHENOXYACETAMIDE;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-2-phenoxy-acetamide	376.124549	3.855950000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_B6_id
RMPRHQBFDTZBCI-UHFFFAOYSA-N	RMPRHQBFDTZBCI	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc(C)cc2)cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc(C)cc2)cc1	AKOS002281038	AKOS002281038;AKOS016329037;N-[(1H-INDOL-3-YL)(4-METHOXYPHENYL)METHYL]-N-METHYL-2-(4-METHYLPHENOXY)ACETAMIDE;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenoxy)acetamide	414.194343	3.594350000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_B6_id
ATKINTXKKGBJRD-INIZCTEOSA-N	ATKINTXKKGBJRD	O=C(Cn1ccc2c1cc(F)cc2)NC(Cc1ccccc1)C(=O)O	O=C(Cn1ccc2c1cc(F)cc2)N[C@@H](Cc1ccccc1)C(=O)O	N-[(6-fluoro-1H-indol-1-yl)acetyl]-L-phenylalanine	N-[(6-fluoro-1H-indol-1-yl)acetyl]-L-phenylalanine;AKOS016402567;rac-(2S)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]-3-phenyl-propanoic acid	340.122321	2.10937	negative	otavapep	pluskal_iocb_peptide_Peptide01_B6_id
RHKSIQREDXACST-UHFFFAOYSA-N	RHKSIQREDXACST	CCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1	CCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1	AKOS015861292	AKOS015861292;5-chloro-N-[1-[(4-ethoxyphenyl)carbamoyl]-3-methyl-butyl]-2-ethylsulfanyl-pyrimidine-4-carboxamide	450.149239	3.418160000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B6_id
RRDHFCQLLKJUHZ-UHFFFAOYSA-N	RRDHFCQLLKJUHZ	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1	4-fluoro-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide	4-fluoro-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide;HMS3456O12;AKOS002334444;AKOS016326707;4-fluoro-N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]benzamide	358.148141	4.276350000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B6_id
PBDDKNFDOIVISH-INIZCTEOSA-N	PBDDKNFDOIVISH	CSCCC(NC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1)C(=O)O	CSCC[C@H](NC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1)C(=O)O	SCHEMBL20255487	SCHEMBL20255487;AKOS016376777;rac-(2S)-2-[[2-[2-(4-isopropylphenyl)thiazol-4-yl]acetyl]amino]-4-methylsulfanyl-butanoic acid	392.122835	3.309060000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B6_id
ITBGVAOKFFAONE-UHFFFAOYSA-N	ITBGVAOKFFAONE	O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12	O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12	1144438-11-8	1144438-11-8;N-[2-(1H-indol-3-yl)ethyl]-2-(4-pyridyl)-4-quinolinecarboxamide;N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide;AKOS016400169;N-[2-(1H-indol-3-yl)ethyl]-2-(4-pyridyl)quinoline-4-carboxamide	392.163711	3.404320000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B6_id
YITUXOYQSKMYPA-UHFFFAOYSA-N	YITUXOYQSKMYPA	CSCCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	CSCCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	STL218049	STL218049;AKOS015860735;N-[(4-nitrophenyl)carbonyl]-beta-alanylmethionine;4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoic acid	369.099456	0.6018799999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_B7_id
GDGVXBCLMONIQZ-UHFFFAOYSA-N	GDGVXBCLMONIQZ	CC(C)COc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1	CC(C)COc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1	N-benzyl-4-(2-methylpropoxy)-N-(pyridin-2-yl)benzamide	N-benzyl-4-(2-methylpropoxy)-N-(pyridin-2-yl)benzamide;AKOS001511888;N-benzyl-4-isobutoxy-N-(2-pyridyl)benzamide	360.183778	4.010960000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_B7_id
FODJWPHPWBKDON-IBGZPJMESA-N	FODJWPHPWBKDON	CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	Fmoc-Asp(OtBu)-OH	Fmoc-Asp(OtBu)-OH;71989-14-5;Fmoc-L-Aspartic acid beta-tert-butyl ester;(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid;Fmoc-L-Asp(OtBu)-OH;Fmoc-L-aspartic acid 4-tert-butyl ester;MFCD00037131;Fmoc-Asp(Obu)-OH;N-Alpha-Fmoc-L-aspartic acid beta-t-butyl ester;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;Fmoc-Asp(OBut);(2S)-4-(tert-butoxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxobutanoic acid;Fmoc-Asp(Ot-Bu)-OH;4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid;Fmoc-L-Asp(tBu);FmocAsp(OtBu)-OH;4-tert-Butyl N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-aspartate;Fmoc-Asp(tBu)-OH;Fmoc-Asp(t-Bu)-OH;FmocAsp(OBut)OH;Fmoc-L-aspartic acid beta-tert.buty ester;JHQ6MY724T;SCHEMBL872021;CHEMBL4633466;4-tert-Butyl N-Fmoc-L-aspartate;FODJWPHPWBKDON-IBGZPJMESA-N;DTXSID001315581;BCP08108;CS-D1469;HY-Y1169;AKOS015924105;AC-1156;L-aspartic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester;Fmoc-L-aspartic acid b-tert-butyl ester;AS-14174;BP-23513;BP-30008;N-Fmoc-L-aspartic Acid 4-tert-Butyl Ester;AM20060822;B3150;Fmoc-Asp(OtBu)-OH, >=98.0% (HPLC);EN300-96401;M03404;N-?-FMOC-L-aspartic acid ?-tert-butyl ester;A837378;J-300058;4-tert-Butyl N-(fluoren-9-ylmethoxycarbonyl)-L-aspartate;N-(Fluoren-9-ylmethoxycarbonyl)-L-aspartic acid 4-tert-butyl ester;N-9-Fluorenylmethyloxycarbonyl-L-aspartic acid beta-t-butyl ester;N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-aspartic Acid 4-tert-Butyl Ester;(s)-2-(((9h-fluoren-9-yl)methoxy)carbonylamino)-4-tert-butoxy-4-oxobutanoic acid;N-alpha-(9-Fluorenylmethyloxycarbonyl)-L-aspartic acid beta-t-butyl ester (Fmoc-L-Asp(OtBu)-OH);rac-(2S)-4-tert-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoic acid	411.168188	3.2206600000000014	positive	otavapep	pluskal_iocb_peptide_Peptide01_B7_id
NHUCBOCNPNNQCH-CYBMUJFWSA-N	NHUCBOCNPNNQCH	COc1c2c(ccc1)ccn2CCC(=O)NC(CCCNC(N)=O)C(=O)O	COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O	AKOS016386017	AKOS016386017;rac-(2R)-2-[3-(7-methoxyindol-1-yl)propanoylamino]-5-ureido-pentanoic acid	376.17467	0.1670700000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_B7_id
MNBUNUWZMJHWFD-UHFFFAOYSA-N	MNBUNUWZMJHWFD	COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1	COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1	121429-06-9	121429-06-9;2-[(4-methoxyphenyl)formamido]-4-(methylsulfanyl)butanoic acid;2-[(4-methoxybenzoyl)amino]-4-(methylthio)butanoic acid;(4-Methoxybenzoyl)methionine;SCHEMBL9831656;2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid;AKOS000264180;AKOS016338218;CS-0302725;EN300-16571;Z56346820;2-[(4-methoxyphenyl)formamido]-4-(methylsulfanyl)butanoicacid;2-[(4-methoxybenzoyl)amino]-4-methylsulfanyl-butanoic acid	283.087829	1.1141799999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_B7_id
UQYWSHOSLKMPHC-UHFFFAOYSA-N	UQYWSHOSLKMPHC	O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12	O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-phenoxyacetamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-phenoxyacetamide;905768-29-8;HMS3456E14;AKOS002289894;AKOS016328321;Z29961004;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-2-phenoxy-acetamide	370.168128	3.4947500000000016	positive	otavapep	pluskal_iocb_peptide_Peptide01_B7_id
SHNRCSJIUFQKJY-KRWDZBQOSA-N	SHNRCSJIUFQKJY	CSCCC(NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O	CSCC[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O	AKOS016387093	AKOS016387093;(2S)-4-(METHYLSULFANYL)-2-({[2-(2-PYRIDYL)-4-QUINOLYL]CARBONYL}AMINO)BUTANOIC ACID;rac-(2S)-4-methylsulfanyl-2-[[2-(2-pyridyl)quinoline-4-carbonyl]amino]butanoic acid	381.114712	2.36975	both	otavapep	pluskal_iocb_peptide_Peptide01_B7_id
ZNUSRNITTUOLSF-IBGZPJMESA-N	ZNUSRNITTUOLSF	CC(=O)c1cn(CCC(=O)NC(Cc2ccccc2)C(=O)O)c2ccccc12	CC(=O)c1cn(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12	EiM08-13451	EiM08-13451;AKOS016375062;(2S)-2-{[3-(3-ACETYL-1H-INDOL-1-YL)PROPANOYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[3-(3-acetylindol-1-yl)propanoylamino]-3-phenyl-propanoic acid	378.157957	2.50826	positive	otavapep	pluskal_iocb_peptide_Peptide01_B7_id
KXGSRTPKDUFEGG-UHFFFAOYSA-N	KXGSRTPKDUFEGG	COC(=O)C(CC(C)C)NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl	COC(=O)C(CC(C)C)NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl	AKOS005136612	AKOS005136612;methyl 2-[[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]-4-methyl-pentanoate	425.097618	3.661470000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B8_id
WSTNPRBXAYBNJQ-UHFFFAOYSA-N	WSTNPRBXAYBNJQ	COc1ccc(C(CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1	2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide	2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide;STL207517;AKOS002334756;AKOS016326654	418.169271	3.180040000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B8_id
DPPHJIRUFKAAJM-NRFANRHFSA-N	DPPHJIRUFKAAJM	CC(C)C(NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	CC(C)[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	AKOS005662168	AKOS005662168;(2S)-2-({2-[6-(BENZYLOXY)-1H-INDOL-1-YL]ACETYL}AMINO)-3-METHYLBUTANOIC ACID;rac-(2S)-2-[[2-(6-benzyloxyindol-1-yl)acetyl]amino]-3-methyl-butanoic acid	380.173607	2.50016	both	otavapep	pluskal_iocb_peptide_Peptide01_B8_id
YXZOWCWVXAKHCF-IBGZPJMESA-N	YXZOWCWVXAKHCF	CSCCC(NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	AKOS005667957	AKOS005667957;(2S)-2-({2-[6-(BENZYLOXY)-1H-INDOL-1-YL]ACETYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[[2-(6-benzyloxyindol-1-yl)acetyl]amino]-4-methylsulfanyl-butanoic acid	412.145678	2.5972599999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_B8_id
MPPJPSAJSNNCAP-FQEVSTJZSA-N	MPPJPSAJSNNCAP	CSCCC(NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	AKOS016387126	AKOS016387126;(2S)-2-({3-[6-(BENZYLOXY)-1H-INDOL-1-YL]PROPANOYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[3-(6-benzyloxyindol-1-yl)propanoylamino]-4-methylsulfanyl-butanoic acid	426.161328	2.9873600000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_B8_id
LJVVVTHWNABZAL-LBPRGKRZSA-N	LJVVVTHWNABZAL	COC(=O)C(CCSC)NC(=O)c1cc(-n2cnnn2)ccc1	COC(=O)[C@H](CCSC)NC(=O)c1cc(-n2cnnn2)ccc1	AKOS004932435	AKOS004932435;METHYL 4-(METHYLSULFANYL)-2-{[3-(1H-1,2,3,4-TETRAZOL-1-YL)PHENYL]FORMAMIDO}BUTANOATE;methyl rac-(2S)-4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate	335.10521	0.4420799999999994	negative	otavapep	pluskal_iocb_peptide_Peptide01_B8_id
CBPJQFCAFFNICX-IBGZPJMESA-N	CBPJQFCAFFNICX	CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	Fmoc-L-leucine	Fmoc-L-leucine;35661-60-0;Fmoc-Leu-OH;Fmoc-L-Leu-OH;N-Fmoc-L-leucine;fmoc-leucine;N-(9-fluorenylmethoxycarbonyl)-L-leucine;Npc 15199;N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-leucine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoic acid;NPC-15199;n-(fluorenyl-9-methoxycarbonyl)leucine;FMOC-LEU;(((9H-fluoren-9-yl)methoxy)carbonyl)-L-leucine;UNII-KF18F70UF3;MLS002695993;KF18F70UF3;DTXSID0040751;EINECS 252-662-7;(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-methylpentanoic acid;SMR001562137;(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-methylpentanoic acid;N-((9H-Fluoren-9-ylmethoxy)carbonyl)-L-leucine;MFCD00037133;L-Leucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-;L-LEUCINE, N-((9H-FLUOREN-9-YLMETHOXY)CARBONYL)-;Fmoc leucine;N-Fmoc leucine;NSC-334290;(2S)-2-((((9H-FLUOREN-9-YL)METHOXY)CARBONYL)AMINO)-4-METHYLPENTANOIC ACID;Fmoc-L-Leu;Fmoc-L-Leu--OH;Maybridge1_005562;D01ASM;N-.alpha.-Fmoc-L-leucine;DivK1c_001850;SCHEMBL120560;CHEMBL149394;DTXCID8020751;cid_1549133;Fmoc-Leu-OH, >=97.0%;HMS557E18;L-LEUCINE, FMOC PROTECTED;BDBM115093;STR09711;Tox21_301495;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-pentanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-valeric acid;STL466197;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-4-methylpentanoic acid;(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid;AKOS010398974;AKOS015837135;N-9-fluorenylmethoxycarbonyl-L-leucine;CCG-249806;CS-W019808;N-(9-fluorenylmethyloxycarbonyl)leucine;NSC 334290;CDS1_000810;NCGC00164403-01;NCGC00255677-01;AC-24092;N-(Fluoren-9-ylmethoxycarbonyl)-L-leucine;CAS-35661-60-0;HY-101064;N-[(9-fluorenyl)methoxycarbonyl]-L-leucine;AM20060470;F0295;N-[(9-fluorenyl)-methoxycarbonyl]-L-leucine;EN300-74035;D71213;M03365;N-9-FLUORENYLMETHYLOXYCARBONYL-L-LEUCINE;N-(9-FLUORENYLMETHYLOXYCARBONYL)-LEUCINE;N-[(9H-Fluoren-9-ylmethoxy)carbonyl]leucine #;A822928;SR-05000000436;fluoren-9-yl N-(1-carboxy-3-methylbutyl)carbamate;J-300159;Q-101698;SR-05000000436-2;Q27282223;Z1123720065;N-((9H-FLUOREN-9-YLMETHOXY)CARBONYL)-L-LEUCINE, (-)-;N-alpha-(9-Fluorenylmethyloxycarbonyl)-L-leucine (Fmoc-L-Leu-OH);(S)-2-(((9H-FLUOREN-9-YL)METHOXY)CARBONYLAMINO)-4-METHYLPENTANOIC ACID;rac-(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-pentanoic acid	353.162708	3.5349600000000017	missing	otavapep	pluskal_iocb_peptide_Peptide01_B8_id
LOQFCEXICLTIFK-KRWDZBQOSA-N	LOQFCEXICLTIFK	COc1cccc(-c2nc(C)c(C(=O)NC(Cc3ccccc3)C(=O)O)s2)c1	COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1	EiM08-12838	EiM08-12838;AKOS016388521;(2S)-2-({[2-(3-METHOXYPHENYL)-4-METHYL-1,3-THIAZOL-5-YL]CARBONYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(3-methoxyphenyl)-4-methyl-thiazole-5-carbonyl]amino]-3-phenyl-propanoic acid	396.114378	2.54626	both	otavapep	pluskal_iocb_peptide_Peptide01_B8_id
NJOYIFWCNFBYQS-SFHVURJKSA-N	NJOYIFWCNFBYQS	O=C(Cn1ccc2c1cc(F)cc2)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cn1ccc2c1cc(F)cc2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS004938024	AKOS004938024;rac-(2S)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	379.13322	2.16225	both	otavapep	pluskal_iocb_peptide_Peptide01_B9_id
KGVCSBBXRPOCSZ-KRWDZBQOSA-N	KGVCSBBXRPOCSZ	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1-n1cnnn1	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1-n1cnnn1	AKOS016382732	AKOS016382732;METHYL 3-(1H-INDOL-3-YL)-2-{[2-(1H-1,2,3,4-TETRAZOL-1-YL)PHENYL]FORMAMIDO}PROPANOATE;methyl rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(tetrazol-1-yl)benzoyl]amino]propanoate	390.144038	0.92985	positive	otavapep	pluskal_iocb_peptide_Peptide01_B9_id
NMYWMOZOCYAHNC-UHFFFAOYSA-N	NMYWMOZOCYAHNC	CCCCC(NC(=O)OCc1ccccc1)C(=O)O	CCCCC(NC(=O)OCc1ccccc1)C(=O)O	15027-13-1	15027-13-1;N-Carbobenzoxy-DL-norleucine;Z-DL-Nle-OH;N-[(Benzyloxy)carbonyl]norleucine;cbz-dl-norleucine;2-(phenylmethoxycarbonylamino)hexanoic acid;2-(((Benzyloxy)carbonyl)amino)hexanoic acid;Z-D-2-aminohexanoic acid;2-{[(benzyloxy)carbonyl]amino}hexanoic acid;MFCD00037271;Z-L-Norleucine;norleucine, N-[(phenylmethoxy)carbonyl]-;Z-L-2-aminohexanoic acid;N-Benzyloxycarbonyl-dl-norleucine;N-Alpha-carbobenzoxy-DL-norleucine;NSC97950;N-Cbz-DL-norleucine;2-(Benzyloxycarbonylamino)hexanoic acid;N-Cbz-aminohexanoic acid;Z-DL-2-aminohexanoic acid;NCIOpen2_006350;SCHEMBL150166;DTXSID20294762;N-[(Benzyloxy)carbonyl]norleucine #;NSC-97950;AKOS009157180;HY-W142017;LS-09791;C0760;CS-0201803;FT-0697726;FT-0698374;FT-0703470;EN300-121142;T70317;A873617;A884180;J-008676	265.131408	2.5014900000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_B9_id
BBGDJRIMHXBWMY-IBGZPJMESA-N	BBGDJRIMHXBWMY	O=C(CCn1ccc2c1cc(Br)cc2)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CCn1ccc2c1cc(Br)cc2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS016402462	AKOS016402462;2-[3-(6-BROMO-1H-INDOL-1-YL)PROPANAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[3-(6-bromoindol-1-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid	453.068804	3.1757500000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_B9_id
CVRNRZPPZIARBS-UHFFFAOYSA-N	CVRNRZPPZIARBS	O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone	1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone;1010885-65-0;EiM08-17864;STK632674;AKOS005564841;AKOS034067697;Z1983887630	441.092931	1.22864	both	otavapep	pluskal_iocb_peptide_Peptide01_B9_id
WBWWCINDSWPIFI-ZDUSSCGKSA-N	WBWWCINDSWPIFI	COc1cccc(-c2nc(C)c(C(=O)NC(CCSC)C(=O)O)s2)c1	COc1cccc(-c2nc(C)c(C(=O)N[C@@H](CCSC)C(=O)O)s2)c1	CHEMBL3438436	CHEMBL3438436;EiM08-12837;AKOS016388512;(2S)-2-({[2-(3-METHOXYPHENYL)-4-METHYL-1,3-THIAZOL-5-YL]CARBONYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[[2-(3-methoxyphenyl)-4-methyl-thiazole-5-carbonyl]amino]-4-methylsulfanyl-butanoic acid	380.086449	2.11137	both	otavapep	pluskal_iocb_peptide_Peptide01_B9_id
WSAMWULVMMTURK-LJQANCHMSA-N	WSAMWULVMMTURK	O=C(O)C(Cc1ccccc1)NCc1c2oc(=O)c3ccccc3c2ccc1O	O=C(O)[C@@H](Cc1ccccc1)NCc1c2oc(=O)c3ccccc3c2ccc1O	EiM07-28726	EiM07-28726;AKOS016402590;rac-(2R)-2-[(3-hydroxy-6-oxo-benzo[c]chromen-4-yl)methylamino]-3-phenyl-propanoic acid	389.126323	2.908520000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_B9_id
YRSZEQIETAONCY-AWEZNQCLSA-N	YRSZEQIETAONCY	CC(C)CC(NC(=O)Cn1nc2CCCCCc2cc1=O)C(=O)O	CC(C)C[C@H](NC(=O)Cn1nc2CCCCCc2cc1=O)C(=O)O	AKOS016376061	AKOS016376061;NCGC00422742-01;4-METHYL-2-(2-{3-OXO-2H,3H,5H,6H,7H,8H,9H-CYCLOHEPTA[C]PYRIDAZIN-2-YL}ACETAMIDO)PENTANOIC ACID;rac-(2S)-4-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]pentanoic acid	335.184506	1.91817	both	otavapep	pluskal_iocb_peptide_Peptide01_B9_id
ZRTOXFSADKSCGQ-DEOSSOPVSA-N	ZRTOXFSADKSCGQ	CC(C)C(NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1	CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1	AKOS027471810	AKOS027471810;N-[(1S)-1-(1H-13-BENZODIAZOL-2-YL)-2-METHYLPROPYL]-2-(PYRIDIN-3-YL)QUINOLINE-4-CARBOXAMIDE;2-(3-pyridyl)-N-[rac-(1S)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]quinoline-4-carboxamide	421.19026	3.9539200000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_B10_id
GPRMTUSLRPEYTI-INIZCTEOSA-N	GPRMTUSLRPEYTI	COC(=O)C(Cc1ccccc1)NC(=O)c1c2c(C)nn(C)c2nc(C)c1	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)nn(C)c2nc(C)c1	EiM08-20202	EiM08-20202;AKOS016391810;methyl rac-(2S)-3-phenyl-2-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoate	366.169191	1.4519799999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_B10_id
OKTRHZCAACPPLC-DAWZGUTISA-N	OKTRHZCAACPPLC	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)Nc2nncs2)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nncs2)CC1	AKOS024459977	AKOS024459977;4-isopropyl-N-[rac-(1R)-1-benzyl-2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]cyclohexanecarboxamide	400.193297	3.231180000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B10_id
PHWXZOUICNSUOU-DEOSSOPVSA-N	PHWXZOUICNSUOU	O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	1014042-03-5	1014042-03-5;C27H27F2N3O3;MFCD07638268;AKOS005533432;N-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}carbonyl)-L-phenylalanine;(2S)-2-[({4-[BIS(4-FLUOROPHENYL)METHYL]PIPERAZINO}CARBONYL)AMINO]-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]-3-phenyl-propanoic acid	479.202048	3.913170000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B10_id
ZKOXYAAKBAHQBD-KRWDZBQOSA-N	ZKOXYAAKBAHQBD	COc1c(OC)cc(-c2nc(CC(=O)NC(Cc3ccccc3)C(=O)O)cs2)cc1	COc1c(OC)cc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1	SCHEMBL20255540	SCHEMBL20255540;AKOS005535096;2-{2-[2-(3,4-DIMETHOXYPHENYL)-1,3-THIAZOL-4-YL]ACETAMIDO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-3-phenyl-propanoic acid	426.124943	1.76764	both	otavapep	pluskal_iocb_peptide_Peptide01_B10_id
AWGLNHXEYZKGJA-IBGZPJMESA-N	AWGLNHXEYZKGJA	O=C1CCc2c(cc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)N1	O=C1CCc2c(cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)N1	AKOS027472157	AKOS027472157;N-{[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]acetyl}-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetyl]amino]propanoic acid	407.148121	0.862639999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_B10_id
XWHFAMPRUKSDRK-HRTMPFAESA-N	XWHFAMPRUKSDRK	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1	CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1	AKOS027471425	AKOS027471425;N-[(TRANS-4-ISOPROPYLCYCLOHEXYL)CARBONYL]-N-([1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YLMETHYL)-L-PHENYLALANINAMIDE;4-isopropyl-N-[rac-(1S)-1-benzyl-2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]cyclohexanecarboxamide	447.263425	3.2117700000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_B10_id
AKUOSFHZSPFGEP-AWEZNQCLSA-N	AKUOSFHZSPFGEP	CSCCC(NC(=O)Cn1cc(C(C)=O)c2ccccc21)C(=O)O	CSCC[C@H](NC(=O)Cn1cc(C(C)=O)c2ccccc21)C(=O)O	EiM08-11071	EiM08-11071;AKOS016375009;(2S)-2-{[2-(3-ACETYL-1H-INDOL-1-YL)ACETYL]AMINO}-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-4-methylsulfanyl-butanoic acid	348.114378	1.6832699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_B10_id
BJTZZEBZJSIVGA-OAQYLSRUSA-N	BJTZZEBZJSIVGA	Cc1coc2cc3c(cc12)c(C)c(CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c(=O)o3	Cc1coc2cc3c(cc12)c(C)c(CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c(=O)o3	AKOS016393834	AKOS016393834;2-(2-{3,5-DIMETHYL-7-OXO-7H-FURO[3,2-G]CHROMEN-6-YL}ACETAMIDO)-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2R)-2-[[2-(3,5-dimethyl-7-oxo-furo[3,2-g]chromen-6-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	458.147786	3.387730000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B11_id
INBSADVVIVCSPF-KRWDZBQOSA-N	INBSADVVIVCSPF	COc1c(OC)cc(CCNC(=O)C(Cc2ccccc2)n2cnnn2)cc1	COc1c(OC)cc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1	AKOS016384779	AKOS016384779;rac-(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide	381.18009	0.7987599999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_B11_id
CBHYCDCXYDIMQW-YDPRHXJPSA-N	CBHYCDCXYDIMQW	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccccn2)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)CC1	AKOS024459955	AKOS024459955;4-isopropyl-N-[rac-(1R)-1-benzyl-2-oxo-2-(2-pyridylmethylamino)ethyl]cyclohexanecarboxamide	407.257277	3.7782800000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_B11_id
UJFOTRYCLYBWQA-CYBMUJFWSA-N	UJFOTRYCLYBWQA	NC(=O)NCCCC(NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O	SCHEMBL21560116	SCHEMBL21560116;EiM08-10135;STK657971;AKOS005588083;N~5~-carbamoyl-N~2~-{[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl}-D-ornithine;rac-(2R)-2-[[2-[2-(2-fluorophenyl)thiazol-4-yl]acetyl]amino]-5-ureido-pentanoic acid	394.111104	1.0748699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_B11_id
UOEBNBGKAVUXPJ-SFHVURJKSA-N	UOEBNBGKAVUXPJ	Cc1c(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)sc(-c2ccccc2F)n1	Cc1c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)sc(-c2ccccc2F)n1	STK935481	STK935481;AKOS005665041;N-{[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbonyl}-L-tryptophan;(S)-2-(2-(2-fluorophenyl)-4-methylthiazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid;(2S)-2-({[2-(2-FLUOROPHENYL)-4-METHYL-1,3-THIAZOL-5-YL]CARBONYL}AMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-(2-fluorophenyl)-4-methyl-thiazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid	423.105291	3.192050000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B11_id
SJNIVTYTKCEORH-UHFFFAOYSA-N	SJNIVTYTKCEORH	O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	AKOS025260234	AKOS025260234;N-[1-(1H-1,3-BENZIMIDAZOL-2-YL)-2-PHENYLETHYL]-3-(1H-INDOL-1-YL)PROPANAMIDE;N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-3-indol-1-yl-propanamide	408.195011	4.041640000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B11_id
HFDSFTZACGWXGA-UHFFFAOYSA-N	HFDSFTZACGWXGA	O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1n[nH]c(-c2ccco2)c1	O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1n[nH]c(-c2ccco2)c1	AKOS025256924	AKOS025256924;N-[1-(1H-1,3-BENZIMIDAZOL-2-YL)-2-PHENYLETHYL]-5-(2-FURYL)-1H-PYRAZOLE-3-CARBOXAMIDE;N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-5-(2-furyl)-1H-pyrazole-3-carboxamide	397.153875	3.287230000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B11_id
LFOKZWQYEPIHAH-UHFFFAOYSA-N	LFOKZWQYEPIHAH	COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1	COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1	1219584-87-8	1219584-87-8;3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide;EiM08-11888;AKOS016382020;3-(3,4-DIMETHOXYPHENYL)-N-[2-(1H-INDOL-3-YL)ETHYL]-2-METHYL-1-OXO-1,2,3,4-TETRAHYDRO-4-ISOQUINOLINECARBOXAMIDE;3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide	483.215806	2.882420000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B11_id
OYDCUKRJRXJGKM-SFHVURJKSA-N	OYDCUKRJRXJGKM	Cc1c(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)sc(-c2ccccc2Cl)n1	Cc1c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)sc(-c2ccccc2Cl)n1	STL226768	STL226768;AKOS016388517;N-{[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbonyl}-L-tryptophan;2-{[2-(2-CHLOROPHENYL)-4-METHYL-1,3-THIAZOL-5-YL]FORMAMIDO}-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-(2-chlorophenyl)-4-methyl-thiazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid	439.07574	3.706350000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B12_id
GYJLUZTYXKBJCJ-UHFFFAOYSA-N	GYJLUZTYXKBJCJ	O=C(NC(Cc1ccccc1)C(=O)O)c1cc2c(cc1)nc(-n1cccc1)s2	O=C(NC(Cc1ccccc1)C(=O)O)c1cc2c(cc1)nc(-n1cccc1)s2	AKOS005534767	AKOS005534767;3-PHENYL-2-({[2-(1H-PYRROL-1-YL)-1,3-BENZOTHIAZOL-6-YL]CARBONYL}AMINO)PROPANOIC ACID;3-phenyl-2-[(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)amino]propanoic acid	391.099062	2.7848500000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_B12_id
PLDSPANMGJZYSP-SFHVURJKSA-N	PLDSPANMGJZYSP	Cc1c(CC(=O)NC(Cc2ccccc2)C(=O)O)c(-c2ccc(Cl)cc2)n[nH]1	Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(-c2ccc(Cl)cc2)n[nH]1	AKOS027472938	AKOS027472938;(2S)-2-({2-[3-(4-CHLOROPHENYL)-5-METHYL-1H-PYRAZOL-4-YL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]acetyl]amino]-3-phenyl-propanoic acid	397.119319	2.8489700000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_B12_id
OHPBREBKPBFZCY-ZDUSSCGKSA-N	OHPBREBKPBFZCY	Cn1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21	Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21	109927-44-8	109927-44-8;(S)-2-((tert-Butoxycarbonyl)amino)-3-(1-methyl-1H-indol-3-yl)propanoic acid;(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1-methyl-1H-indol-3-yl)propanoic acid;MFCD28987645;(2S)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-Boc-1-methyl-L-tryptophan;CHEMBL516505;SCHEMBL3013449;AKOS027473325;NS-05338;N-(tert-butoxycarbonyl)-1-methyltryptophan;CS-0162103;D70010;EN300-302971;AO-022/43512070;Z1508686929;rac-(2S)-2-(tert-butoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid	318.157957	2.21557	missing	otavapep	pluskal_iocb_peptide_Peptide01_B12_id
KAASLVRNIIZCIU-OAHLLOKOSA-N	KAASLVRNIIZCIU	CSCCC(NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O	CSCC[C@@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O	HMS3468N04	HMS3468N04;EiM07-30719;AKOS004938032;rac-(2R)-2-[[2-(5-hydroxy-4-oxo-2-phenyl-chromen-7-yl)oxyacetyl]amino]-4-methylsulfanyl-butanoic acid	443.103873	2.03353	both	otavapep	pluskal_iocb_peptide_Peptide01_B12_id
FDTBTRVZDPUVFT-ABAIWWIYSA-N	FDTBTRVZDPUVFT	CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O	CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O	1820581-17-6	1820581-17-6;(2S,3R)-3-methyl-2-{[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]formamido}pentanoic acid;(2S,3R)-3-methyl-2-[(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)amino]pentanoic acid;N-{[2-(1H-Pyrrol-1-yl)-1,3-benzothiazol-6-yl]carbonyl}-L-isoleucine;3-methyl-2-{[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]formamido}pentanoic acid;MFCD22371975;AKOS016387018;NS-05685;CS-0279152;EN300-302917;(2-(1h-Pyrrol-1-yl)benzo[d]thiazole-6-carbonyl)-l-alloisoleucine;(2S,3R)-3-methyl-2-{[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]formamido}pentanoicacid;rac-(2S,3R)-3-methyl-2-[(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)amino]pentanoic acid	357.114712	2.6429600000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_B12_id
PWSWPXVHVGCSDN-UHFFFAOYSA-N	PWSWPXVHVGCSDN	Cc1c(C(=O)NCCc2c[nH]c3ccccc23)sc(NS(=O)(=O)c2ccccc2)n1	Cc1c(C(=O)NCCc2c[nH]c3ccccc23)sc(NS(=O)(=O)c2ccccc2)n1	AKOS016388494	AKOS016388494;2-(benzenesulfonamido)-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-thiazole-5-carboxamide	440.097682	2.624950000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B12_id
QUABYHYQEMEJMF-AWEZNQCLSA-N	QUABYHYQEMEJMF	COc1c2c(ccc1)ccn2CCC(=O)NC(CC(C)C)C(=O)O	COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](CC(C)C)C(=O)O	AKOS016376039	AKOS016376039;(2S)-2-{[3-(7-METHOXY-1H-INDOL-1-YL)PROPANOYL]AMINO}-4-METHYLPENTANOIC ACID;rac-(2S)-2-[3-(7-methoxyindol-1-yl)propanoylamino]-4-methyl-pentanoic acid	332.173607	1.7646699999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_B12_id
MFIRDZWODIBWLA-BMIGLBTASA-N	MFIRDZWODIBWLA	CCC(C)C(NC(=O)Cn1nc2CCCCc2cc1=O)C(=O)O	CC[C@@H](C)[C@H](NC(=O)Cn1nc2CCCCc2cc1=O)C(=O)O	AKOS016386988	AKOS016386988;(2S,3R)-3-METHYL-2-({2-[3-OXO-5,6,7,8-TETRAHYDRO-2(3H)-CINNOLINYL]ACETYL}AMINO)PENTANOIC ACID;rac-(2S,3R)-3-methyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]pentanoic acid	321.168856	1.5280699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_B13_id
AHYFYYVVAXRMKB-KRWDZBQOSA-N	AHYFYYVVAXRMKB	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1	O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1	7432-21-5	7432-21-5;Z-Trp-OH;N-Cbz-L-tryptophan;Benzyloxycarbonyltryptophan;Z-L-Trp-OH;N-Carbobenzoxyltryptophan;Nalpha-Cbz-L-tryptophan;L-Tryptophan, N-[(phenylmethoxy)carbonyl]-;N-Carbobenzoxy-L-tryptophan;Cbz-L-Trp-OH;N-Benzyloxycarbonyl-L-tryptophan;N-Cbz-DL-tryptophan;(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid;CHEMBL291603;N-[(benzyloxy)carbonyl]-L-tryptophan;MFCD00065700;(S)-2-(((Benzyloxy)carbonyl)amino)-3-(1H-indol-3-yl)propanoic acid;N-[(Benzyloxy)carbonyl]tryptophan #;N(ALPHA)-CBZ-L-TRYPTOPHAN;N-CBZ-tryptophane;Tryptophan, N-[(phenylmethoxy)carbonyl]-;Cbz-L-Trp;EINECS 231-074-4;NSC 521831;CBZ-TRP-OH;(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid;N-A-Z-L-TRYPTOPHAN;Z-Trp-OH, 97%;SCHEMBL220800;((benzyloxy)carbonyl)tryptophan;DTXSID00225332;((Benzyloxy)carbonyl)-L-tryptophan;AC1012;BDBM50043807;Nalpha-benzyloxycarbonyl-L-tryptophan;STK921980;(S)-N-benzyloxycarbonyl-L-tryptophan;AKOS005175156;Nalpha -benzyloxycarbonyl-L-tryptophan;AC-8577;CS-W011913;N-alpha-Benzyloxycarbonyl-L-tryptophane;AS-12754;BP-13290;EN300-121297;M03036;N-[(PHENYLMETHOXY)CARBONYL]-L-TRYPTOPHAN;W-104421;(S)-2-Benzyloxycarbonylamino-3-(1H-indol-3-yl)-propionic acid;(S)-2-(BENZYLOXYCARBONYLAMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid	338.126657	2.5521600000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_B13_id
VZROCKRGCVLIJU-LBPRGKRZSA-N	VZROCKRGCVLIJU	COC(=O)CCC(NC(=O)NCc1ccccc1)C(=O)OC	COC(=O)CC[C@H](NC(=O)NCc1ccccc1)C(=O)OC	AKOS016382676	AKOS016382676;dimethyl rac-(2S)-2-(benzylcarbamoylamino)pentanedioate	308.137222	0.9258899999999992	missing	otavapep	pluskal_iocb_peptide_Peptide01_B13_id
DMSHJYSWKQMDLE-SFHVURJKSA-N	DMSHJYSWKQMDLE	O=C(Cn1nc(-c2ccccc2F)ccc1=O)NC(Cc1ccccc1)C(=O)O	O=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402536	AKOS016402536;(2S)-2-({2-[3-(2-FLUOROPHENYL)-6-OXO-1(6H)-PYRIDAZINYL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxo-pyridazin-1-yl]acetyl]amino]-3-phenyl-propanoic acid	395.128134	2.32666	both	otavapep	pluskal_iocb_peptide_Peptide01_B13_id
WAJVGDRFUDJFMK-SFHVURJKSA-N	WAJVGDRFUDJFMK	CS(=O)(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2cnccc2)CC1	CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1	AKOS016386528	AKOS016386528;N~3~-{1-BENZYL-2-[4-(METHYLSULFONYL)PIPERAZINO]-2-OXOETHYL}NICOTINAMIDE;N-[rac-(1S)-1-benzyl-2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]pyridine-3-carboxamide	416.151826	0.4170800000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_B13_id
SJSSFUMSAFMFNM-NSHDSACASA-N	SJSSFUMSAFMFNM	NC(N)=NCCCC(NC(=O)OCc1ccccc1)C(=O)O	NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	1234-35-1	1234-35-1;Z-Arg-OH;Cbz-L-Arginine;Cbz-Arg-OH;L-Arginine, N2-[(phenylmethoxy)carbonyl]-;Nalpha-Cbz-L-arginine;Benzyloxycarbonyl-L-arginine;N~2~-[(benzyloxy)carbonyl]-L-arginine;(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoic acid;MLS000563719;((Benzyloxy)carbonyl)-L-arginine;SMR000388882;(2S)-5-(diaminomethylideneammonio)-2-(phenylmethoxycarbonylamino)pentanoate;Benzyloxycarbonylarginine;Z-L-Arg-OH;MFCD00001762;L-Arginine, N2-((phenylmethoxy)carbonyl)-;n-alpha-benzyloxycarbonyl-l-arginine;Arginine, N2-[(phenylmethoxy)carbonyl]-;EINECS 214-973-6;N-Carbobenzoxy-L-arginine;UPCMLD00WJLM29;(2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoic acid;Arginine, N2-carboxy-, N2-benzyl ester, L-;N-.alpha.-Cbz-L-arginine;2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoic acid;cid_71055;SCHEMBL631840;Nalpha-Carbobenzoxy-L-arginine;N-2-Carbobenzyloxy-L-arginine;N2-Benzyloxycarbonyl-L-arginine;CHEMBL1423296;BDBM94463;DTXSID20883670;Arginine, N-(benzyloxy)carbonyl-;HMS2214B21;CMLD4_000213;(S)-N2-(benzyloxycarbonyl)-arginine;AKOS015895268;CS-W012075;HY-W011359;SDCCGMLS-0091585.P001;N2-((Phenylmethoxy)carbonyl)-L-arginine;NCGC00247325-01;Z-Arg-OH, >=96.0% (NT);AC-17163;AS-12757;N-.alpha.-(Benzyloxycarbonyl)arginine, L-;D78041;EN300-302867;M03028;A805075;J-300035;N-alpha-BenZyloxycarbonyl-L-arginine (CbZ-Arg-OH);(2S)-2-(benzyloxycarbonylamino)-5-guanidino-valeric acid;(S)-2-(BENZYLOXYCARBONYLAMINO)-5-GUANIDINOPENTANOIC ACID;(S)-2-(((Benzyloxy)carbonyl)amino)-5-((diaminomethylene)ammonio)pentanoate;(2S)-5-[bis(azanyl)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid;R40;rac-(2S)-2-(benzyloxycarbonylamino)-5-guanidino-pentanoic acid	308.148455	0.3648900000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_B13_id
DKBSJJNIFRNNDR-ZDUSSCGKSA-N	DKBSJJNIFRNNDR	CC(C)C(NC(=O)c1cc2c(cc1)ccn2C)C(=O)O	CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O	AKOS025146043	AKOS025146043;(2S)-3-METHYL-2-{[(1-METHYL-1H-INDOL-6-YL)CARBONYL]AMINO}BUTANOIC ACID;rac-(2S)-3-methyl-2-[(1-methylindole-6-carbonyl)amino]butanoic acid	274.131742	1.5341699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_B13_id
UZKOTMGJLPLWMX-UHFFFAOYSA-N	UZKOTMGJLPLWMX	Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2nc3ccccc3n2C)n1	Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2nc3ccccc3n2C)n1	1630822-69-3	1630822-69-3;2-[(4,6-dimethyl-2-pyrimidinyl)amino]-N-[2-(1-methyl-1H-1,3-benzimidazol-2-yl)ethyl]-3-phenylpropanamide;EiM08-37979;AKOS025257710;2-[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]-N-[2-(1-METHYL-1H-1,3-BENZODIAZOL-2-YL)ETHYL]-3-PHENYLPROPANAMIDE;2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-phenyl-propanamide	428.23246	2.33437	positive	otavapep	pluskal_iocb_peptide_Peptide01_B13_id
IGEMCFUXXCCYPI-JRZJBTRGSA-N	IGEMCFUXXCCYPI	CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(CCSC)C(=O)O)c2C	CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCSC)C(=O)O)c2C	EiM07-16990	EiM07-16990;AKOS016390287;2-{2-[(4-BUTYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[2-(4-butyl-8-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]-4-methylsulfanyl-butanoic acid	435.171559	3.433460000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B14_id
YNVVVGLRZPUXCY-UHFFFAOYSA-N	YNVVVGLRZPUXCY	Cc1ccccc1Nc1c2cnn(C)c2nc(NCc2ccccc2)n1	Cc1ccccc1Nc1c2cnn(C)c2nc(NCc2ccccc2)n1	SCHEMBL13942975	SCHEMBL13942975;AKOS002311437;CCG-170555;N6-BENZYL-1-METHYL-N4-(2-METHYLPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIAMINE;N6-benzyl-1-methyl-N4-(o-tolyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine	344.174945	2.3477500000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_B14_id
JUSXNBIUDHGAIG-JSGCOSHPSA-N	JUSXNBIUDHGAIG	CSCCC(NC(=O)N1c2ccccc2NC(=O)C1C(C)C)C(=O)O	CSCC[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O	AKOS004937624	AKOS004937624;(2S)-2-({[(2S)-2-ISOPROPYL-3-OXO-3,4-DIHYDRO-1(2H)-QUINOXALINYL]CARBONYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-4-methylsulfanyl-2-[[rac-(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoic acid	365.140927	1.62438	both	otavapep	pluskal_iocb_peptide_Peptide01_B14_id
JCQYCRDKVLRISO-HNNXBMFYSA-N	JCQYCRDKVLRISO	COc1c2cc(C(=O)NC(C)C(=O)NCCc3c[nH]c4ccccc34)n(C)c2c(OC)cc1	COc1c2cc(C(=O)N[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)n(C)c2c(OC)cc1	AKOS016387557	AKOS016387557;2-[(4,7-DIMETHOXY-1-METHYL-1H-INDOL-2-YL)FORMAMIDO]-N-[2-(1H-INDOL-3-YL)ETHYL]PROPANAMIDE;4,7-dimethoxy-1-methyl-N-[rac-(1S)-2-[2-(1H-indol-3-yl)ethylamino]-1-methyl-2-oxo-ethyl]indole-2-carboxamide	448.211055	1.2629200000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_B14_id
GSZSSMAUWAFPRX-UHFFFAOYSA-N	GSZSSMAUWAFPRX	CC(C)c1c(-c2nnc(Cc3ccccc3)o2)nnn1-c1ccccc1	CC(C)c1c(-c2nnc(Cc3ccccc3)o2)nnn1-c1ccccc1	1081142-09-7	1081142-09-7;2-benzyl-5-(5-isopropyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole;2-benzyl-5-[1-phenyl-5-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1,3,4-oxadiazole;AKOS005587126;VU0613363-1;F3375-3061;2-benzyl-5-(1-phenyl-5-propan-2-yltriazol-4-yl)-1,3,4-oxadiazole;2-benzyl-5-(5-isopropyl-1-phenyl-triazol-4-yl)-1,3,4-oxadiazole	345.15896	3.297340000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_B14_id
IBHBYNQTXNPZHP-UHFFFAOYSA-N	IBHBYNQTXNPZHP	Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCc2nc3ccccc3[nH]2)n1	Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCc2nc3ccccc3[nH]2)n1	1630822-64-8	1630822-64-8;N-(1H-1,3-benzimidazol-2-ylmethyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-3-phenylpropanamide;CHEMBL4437862;EiM08-37860;AKOS027472813;N-[(1H-1,3-BENZODIAZOL-2-YL)METHYL]-2-[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]-3-PHENYLPROPANAMIDE;N-(1H-benzimidazol-2-ylmethyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenyl-propanamide	400.201159	2.28147	both	otavapep	pluskal_iocb_peptide_Peptide01_B14_id
UCSQOJPDTXFJCE-HNNXBMFYSA-N	UCSQOJPDTXFJCE	COc1cc2c(cc1)n(C)c(C(=O)NC(C)C(=O)NCCc1c[nH]c3ccccc13)c2	COc1cc2c(cc1)n(C)c(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)c2	AKOS016383882	AKOS016383882;N~2~-(2-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}-1-METHYL-2-OXOETHYL)-5-METHOXY-1-METHYL-1H-INDOLE-2-CARBOXAMIDE;5-methoxy-1-methyl-N-[rac-(1S)-2-[2-(1H-indol-3-yl)ethylamino]-1-methyl-2-oxo-ethyl]indole-2-carboxamide	418.200491	1.7167300000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B14_id
IRIYNWXFUVGMTN-UHFFFAOYSA-N	IRIYNWXFUVGMTN	CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1	CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1	1-methyl-6-(4-methylpiperidin-1-yl)-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	1-methyl-6-(4-methylpiperidin-1-yl)-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;HMS1639N21;STK890878;AKOS001906463;CCG-170398;1-methyl-6-(4-methyl-1-piperidyl)-N-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine	322.190595	1.7729499999999996	positive	otavapep	pluskal_iocb_peptide_Peptide01_B14_id
ZEVJCZMGXQOULF-IBGZPJMESA-N	ZEVJCZMGXQOULF	CSCCC(NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12	CSCC[C@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12	AKOS027471392	AKOS027471392;4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[rac-(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide	447.184129	2.909670000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B15_id
IEBKEYIXCRCZCT-UHFFFAOYSA-N	IEBKEYIXCRCZCT	COc1cc2c(cc1)[nH]cc2CCNC(=O)C(c1ccccc1)c1ccccc1	COc1cc2c(cc1)[nH]cc2CCNC(=O)C(c1ccccc1)c1ccccc1	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-diphenylacetamide	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-diphenylacetamide;929846-49-1;AKOS005533767;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-diphenyl-acetamide	384.183778	3.6123400000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_B15_id
MQRBFDPCOXNCDJ-UHFFFAOYSA-N	MQRBFDPCOXNCDJ	Cn1ncc2c1nc(Nc1cc(F)ccc1)nc2N1CCN(c2ccccc2)CC1	Cn1ncc2c1nc(Nc1cc(F)ccc1)nc2N1CCN(c2ccccc2)CC1	AKOS005579187	AKOS005579187;AKOS022122642;N-(3-fluorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine;N-(3-fluorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-6-amine	403.192072	1.6217399999999995	positive	otavapep	pluskal_iocb_peptide_Peptide01_B15_id
RDUOJLWTRNNEQS-LBPRGKRZSA-N	RDUOJLWTRNNEQS	COC(=O)c1ccccc1NC(=O)NC(CCSC)C(=O)OC	COC(=O)c1ccccc1NC(=O)N[C@@H](CCSC)C(=O)OC	AKOS016387082	AKOS016387082;METHYL 2-[({[(1S)-1-(METHOXYCARBONYL)-3-(METHYLSULFANYL)PROPYL]AMINO}CARBONYL)AMINO]BENZOATE;methyl 2-[[rac-(1S)-1-methoxycarbonyl-3-methylsulfanyl-propyl]carbamoylamino]benzoate	340.109293	1.4540799999999996	positive	otavapep	pluskal_iocb_peptide_Peptide01_B15_id
RRMMDBMINIMIDG-OAQYLSRUSA-N	RRMMDBMINIMIDG	CSCCC(NC(=O)c1cc2ccccc2o1)C(=O)N1CCN(Cc2ccccc2)CC1	CSCC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N1CCN(Cc2ccccc2)CC1	EiM08-08781	EiM08-08781;AKOS016387102;N-[rac-(1R)-1-(4-benzylpiperazine-1-carbonyl)-3-methylsulfanyl-propyl]benzofuran-2-carboxamide	451.192963	3.090860000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_B15_id
SLVUTODAFOPAOL-UHFFFAOYSA-N	SLVUTODAFOPAOL	c1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3nccnc23)cc1	c1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3nccnc23)cc1	N-benzyl-2-(4-benzylpiperazin-1-yl)pteridin-4-amine	N-benzyl-2-(4-benzylpiperazin-1-yl)pteridin-4-amine;1190287-48-9;STK658857;AKOS002337570;Z1013695844	411.217144	2.055039999999999	positive	otavapep	pluskal_iocb_peptide_Peptide01_B15_id
RVUBUJKUMMZDGJ-NSHDSACASA-N	RVUBUJKUMMZDGJ	NC(=O)NCCCC(NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	NC(=O)NCCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	AKOS016397977	AKOS016397977;(S)-2-(2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)acetamido)-5-ureidopentanoic acid;5-(CARBAMOYLAMINO)-2-[2-(2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)ACETAMIDO]PENTANOIC ACID;rac-(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]-5-ureido-pentanoic acid	377.133533	0.0790600000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B15_id
SPHLZUSUJGPKPM-UHFFFAOYSA-N	SPHLZUSUJGPKPM	COC(=O)c1cc(NC(=O)Cc2ccc(OC)cc2)c(C(=O)OC)cc1	COC(=O)c1cc(NC(=O)Cc2ccc(OC)cc2)c(C(=O)OC)cc1	349093-62-5	349093-62-5;dimethyl 2-{[2-(4-methoxyphenyl)acetyl]amino}terephthalate;Oprea1_483080;AKOS001368288;Z30170807;dimethyl 2-(2-(4-methoxyphenyl)acetamido)terephthalate;1,4-DIMETHYL 2-[2-(4-METHOXYPHENYL)ACETAMIDO]BENZENE-1,4-DICARBOXYLATE;dimethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]benzene-1,4-dicarboxylate	357.121237	1.4424499999999998	positive	otavapep	pluskal_iocb_peptide_Peptide01_B15_id
JEZTTYQYMVOAHF-UHFFFAOYSA-N	JEZTTYQYMVOAHF	CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2cc3c(cc2)OCO3)s1	CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2cc3c(cc2)OCO3)s1	STL011705	STL011705;AKOS002330788;Z443419866;N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-1,3-thiazol-5-amine;N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfonyl-4-(p-tolylsulfonyl)thiazol-5-amine	480.048349	1.6798400000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_B16_id
MYKJUCLXXDOUIN-FQEVSTJZSA-N	MYKJUCLXXDOUIN	CCCc1cc(=O)oc2c1c(OCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)cc(C)c2	CCCc1cc(=O)oc2c1c(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc(C)c2	EiM07-16939	EiM07-16939;STL460674;AKOS016392318;N-{[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}-L-tryptophan;(2S)-3-(1H-INDOL-3-YL)-2-({2-[(7-METHYL-2-OXO-4-PROPYL-2H-CHROMEN-5-YL)OXY]ACETYL}AMINO)PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(7-methyl-2-oxo-4-propyl-chromen-5-yl)oxyacetyl]amino]propanoic acid	462.179087	3.1426300000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_B16_id
LDNQTNSRTAYQMZ-OAQYLSRUSA-N	LDNQTNSRTAYQMZ	COc1ccc(CCNC(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1	COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1	EiM08-08651	EiM08-08651;AKOS016376746;2-[(1H-INDOL-2-YL)FORMAMIDO]-N-[2-(4-METHOXYPHENYL)ETHYL]-3-METHYLBUTANAMIDE;N-[rac-(1R)-1-[2-(4-methoxyphenyl)ethylcarbamoyl]-2-methyl-propyl]-1H-indole-2-carboxamide	393.205242	2.28955	both	otavapep	pluskal_iocb_peptide_Peptide01_B16_id
WWEVQTOVFGIPEX-LBPRGKRZSA-N	WWEVQTOVFGIPEX	CSCCC(CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O	CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O	AKOS027474347	AKOS027474347;AKOS037499930;8-isopropyl-4-oxo-N-[rac-(1S)-1-(hydroxymethyl)-3-methylsulfanyl-propyl]-1H-quinoline-3-carboxamide	348.150764	2.857350000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B16_id
BKETUBLOINXZQC-AWEZNQCLSA-N	BKETUBLOINXZQC	CC(C)CC(NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	N-[4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)butanoyl]-L-leucine	N-[4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)butanoyl]-L-leucine;AKOS016376029;AKOS037496732;(S)-2-(4-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)butanamido)-4-methylpentanoic acid;rac-(2S)-2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]-4-methyl-pentanoic acid	361.163771	2.45686	both	otavapep	pluskal_iocb_peptide_Peptide01_B16_id
VREHEELJZXHYGF-VYIIXAMBSA-N	VREHEELJZXHYGF	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(CC(C)C)C(=O)O)c2C	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c2C	EiM07-16861	EiM07-16861;AKOS004937245;(2S)-2-({2-[(4-ETHYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANOYL}AMINO)-4-METHYLPENTANOIC ACID;rac-(2S)-2-[2-(4-ethyl-8-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]-4-methyl-pentanoic acid	389.183838	2.9462600000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_B16_id
XRPOTZRITHQYJN-LLVKDONJSA-N	XRPOTZRITHQYJN	Cc1c(CCC(=O)NC(CO)C(C)C)c(=O)n2[nH]c(=O)cc2[nH]1	Cc1c(CCC(=O)N[C@H](CO)C(C)C)c(=O)n2[nH]c(=O)cc2[nH]1	AKOS037623937	AKOS037623937;N-[1-(hydroxymethyl)-2-methyl-propyl]-3-(5-methyl-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanamide	322.164105	1.1661699999999997	both	otavapep	pluskal_iocb_peptide_Peptide01_B16_id
YKIWTIOOYWYIIJ-CABZTGNLSA-N	YKIWTIOOYWYIIJ	CC(C(=O)NC(CCCNC(N)=O)C(=O)O)n1nnc2ccccc2c1=O	C[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)n1nnc2ccccc2c1=O	1014088-57-3	1014088-57-3;N~5~-carbamoyl-N~2~-[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]-L-ornithine;EiM07-17611;AKOS004937141;(2S)-5-[(AMINOCARBONYL)AMINO]-2-({(2S)-2-[4-OXO-1,2,3-BENZOTRIAZIN-3(4H)-YL]PROPANOYL}AMINO)PENTANOIC ACID;rac-(2S)-2-[[rac-(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]-5-ureido-pentanoic acid	376.149518	-0.1581299999999981	both	otavapep	pluskal_iocb_peptide_Peptide01_B16_id
OGWLKBAEEWDFKD-UHFFFAOYSA-N	OGWLKBAEEWDFKD	COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21	COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21	N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-3-carboxamide	N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-3-carboxamide;1401599-88-9;EiM08-29347;AKOS022114752;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide	379.169605	2.914340000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B17_id
JWBFBOBAOJUPJV-KBPBESRZSA-N	JWBFBOBAOJUPJV	CC(C)C(NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	AKOS016376741	AKOS016376741;(2S)-2-({(2S)-2-[2,4-DIOXO-1,4-DIHYDRO-3(2H)-QUINAZOLINYL]-3-METHYLBUTANOYL}AMINO)-3-METHYLBUTANOIC ACID;(S)-2-((S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-methylbutanamido)-3-methylbutanoic acid;rac-(2S)-3-methyl-2-[[rac-(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methyl-butanoyl]amino]butanoic acid	361.163771	2.4836599999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_B17_id
VKTUYBSQXRKYRL-IBGZPJMESA-N	VKTUYBSQXRKYRL	Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1	Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1	MLS001147804	MLS001147804;CHEMBL1515550;HMS2267G12;EiM07-17056;STL460790;AKOS004937451;SMR000646983;AB00864167-06;N-{[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(3,4,7-trimethyl-2-oxo-chromen-5-yl)oxyacetyl]amino]propanoic acid	448.163436	2.7522600000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_B17_id
UFHFLHRXADHWJT-UHFFFAOYSA-N	UFHFLHRXADHWJT	CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1	CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1	AKOS002324697	AKOS002324697;AKOS016326602;VU0510820-1;ethyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenyl-propanoate	309.060569	1.84347	positive	otavapep	pluskal_iocb_peptide_Peptide01_B17_id
LBMHQPSKMIUMEV-QFIPXVFZSA-N	LBMHQPSKMIUMEV	O=C(COc1cc2c(cc1)c1c(CCCC1)c(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(COc1cc2c(cc1)c1c(CCCC1)c(=O)o2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS016402474	AKOS016402474;N-{[(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetyl}-L-tryptophan;(S)-3-(1H-indol-3-yl)-2-(2-((6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)acetamido)propanoic acid;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propanoic acid	460.163436	2.76051	both	otavapep	pluskal_iocb_peptide_Peptide01_B17_id
WSTADHNURUWUMN-UHFFFAOYSA-N	WSTADHNURUWUMN	COC(=O)c1ccc(Oc2c(-c3c(O)cc(OCc4ccccc4)cc3)[nH]nc2)cc1	COC(=O)c1ccc(Oc2c(-c3c(O)cc(OCc4ccccc4)cc3)[nH]nc2)cc1	methyl 4-({3-[4-(benzyloxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl}oxy)benzoate	methyl 4-({3-[4-(benzyloxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl}oxy)benzoate;1010867-59-0;methyl 4-[[5-(2-hydroxy-4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate;MFCD04192090;AKOS002225082;Z2327505498;methyl 4-[[3-(4-benzyloxy-2-hydroxy-phenyl)-1H-pyrazol-4-yl]oxy]benzoate	416.137222	2.60112	both	otavapep	pluskal_iocb_peptide_Peptide01_B17_id
KSZPRUJKMRILRZ-UHFFFAOYSA-N	KSZPRUJKMRILRZ	O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1	O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1	36724-78-4	36724-78-4;3-phenyl-2-(pyridin-3-ylformamido)propanoic acid;3-phenyl-2-(pyridine-3-carbonylamino)propanoic acid;2-(Nicotinamido)-3-phenylpropanoic acid;NSC351308;3-phenyl-2-[(pyridin-3-yl)formamido]propanoic acid;SCHEMBL2229201;DTXSID00319846;KSZPRUJKMRILRZ-UHFFFAOYSA-N;MFCD00420584;AKOS000128185;AKOS016338223;2-(Nicotinamido)-3-phenylpropanoicacid;NSC 351308;NSC-351308;EN300-57174;Z239128598;3-Phenyl-2-[(pyridine-3-carbonyl)-amino]-propionic acid	270.100442	1.3978800000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B17_id
KVOPAWWXZAQLDK-UHFFFAOYSA-N	KVOPAWWXZAQLDK	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2	SCHEMBL3457054	SCHEMBL3457054;methyl N-(tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl)tryptophanate;AKOS002346769;methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate	380.209993	3.101470000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_B17_id
MRUNGDSDRLASQM-MRXNPFEDSA-N	MRUNGDSDRLASQM	Cc1cc(=O)oc2c1ccc(O)c2CNC(Cc1ccccc1)C(=O)O	Cc1cc(=O)oc2c1ccc(O)c2CN[C@H](Cc1ccccc1)C(=O)O	AKOS016377346	AKOS016377346;2-{[(7-HYDROXY-4-METHYL-2-OXO-2H-CHROMEN-8-YL)METHYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2R)-2-[(7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methylamino]-3-phenyl-propanoic acid	353.126323	2.43745	missing	otavapep	pluskal_iocb_peptide_Peptide01_B18_id
PMKZRWMLBKBKJR-UHFFFAOYSA-N	PMKZRWMLBKBKJR	CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12	CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12	N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide	N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide;905779-88-6;HMS3456A18;AKOS002289785;AKOS016328318;Z30131349;N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methyl-propanamide	340.134241	4.187560000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B18_id
ONCPOKGRSJBOQM-UHFFFAOYSA-N	ONCPOKGRSJBOQM	O=C(O)CCC(C(=O)O)N1C(=O)CSC1=S	O=C(O)CCC(C(=O)O)N1C(=O)CSC1=S	16942-88-4	16942-88-4;2-(4-Oxo-2-thioxothiazolidin-3-yl)pentanedioic acid;Pentanedioic acid, 2-(4-oxo-2-thioxo-3-thiazolidinyl)-;2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)pentanedioic acid;2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanedioicacid;CBDivE_001690;SBB015137;Oprea1_616460;Oprea1_785144;C8H9NO5S2;SCHEMBL6888295;DTXSID90383056;NSC822327;STK347674;AKOS000271001;AKOS016039326;NSC-822327;SR-01000496128;SR-01000496128-1;Z56823731;2-(4-oxo-2-thioxo-thiazolidin-3-yl)pentanedioic acid	262.992214	0.1647	negative	otavapep	pluskal_iocb_peptide_Peptide01_B18_id
ZASNOUFYNITKER-UHFFFAOYSA-N	ZASNOUFYNITKER	O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F	O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F	AKOS000162730	AKOS000162730;AKOS016401587;2-[[2-(difluoromethoxy)benzoyl]amino]-3-hydroxy-propanoic acid	275.060529	-0.0538199999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_B18_id
MLBQKULJXDHKHT-UHFFFAOYSA-N	MLBQKULJXDHKHT	CC(C)CC(C(=O)O)N1C(=O)c2c(cc(C(=O)O)cc2)C1=O	CC(C)CC(C(=O)O)N1C(=O)c2c(cc(C(=O)O)cc2)C1=O	131613-54-2	131613-54-2;2-(1-carboxy-3-methylbutyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid;2-(1-Carboxy-3-methyl-butyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid;2-(1-CARBOXY-3-METHYLBUTYL)-1,3-DIOXOISOINDOLE-5-CARBOXYLIC ACID;Oprea1_202817;CHEMBL260993;MFCD02319304;AKOS000273351;AKOS016040514;CS-0218125;EN300-00193;Z56822336;2-(1-carboxy-3-methylbutyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylicacid;2-(1-Carboxy-3-methylbutyl)-1,3-dioxo-5-isoindolinecarboxylic acid, AldrichCPR;2-(1-carboxy-3-methyl-butyl)-1,3-dioxo-isoindoline-5-carboxylic acid	305.089937	1.31597	negative	otavapep	pluskal_iocb_peptide_Peptide01_B18_id
SSCHAQRMNSXUGZ-UHFFFAOYSA-N	SSCHAQRMNSXUGZ	Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(Nc3cc(Cl)ccc3)n2)c1	Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(Nc3cc(Cl)ccc3)n2)c1	AKOS022128108	"AKOS022128108;""N4-(3-chlorophenyl)-N2-(3,5-dimethylphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine;hydrochloride"""	410.162187	2.45317	both	otavapep	pluskal_iocb_peptide_Peptide01_B18_id
DIZACSOTRSXCHC-UHFFFAOYSA-N	DIZACSOTRSXCHC	c1cc2c(N3CCNCC3)nc(-c3cc(NC4CCCCC4)ncc3)cc2cn1	c1cc2c(N3CCNCC3)nc(-c3cc(NC4CCCCC4)ncc3)cc2cn1	1071135-06-2	1071135-06-2;CHEMBL1214998;compound 13c [PMID: 20684591];N-cyclohexyl-4-(1-(piperazin-1-yl)-2,6-naphthyridin-3-yl)pyridin-2-amine;2-Pyridinamine, N-cyclohexyl-4-[1-(1-piperazinyl)-2,6-naphthyridin-3-yl]-;GTPL9681;SCHEMBL1424131;DIZACSOTRSXCHC-UHFFFAOYSA-N;BDBM50324315;AKOS037795693;2-yridinamine, N-yclohexyl-4-1-(1-iperazinyl)-2,6-aphthyridin-3-l]-;Cyclohexyl-[4-(1-piperazin-1-yl[2,6]naphthyridin-3-yl)pyridin-2-yl]amine;N-cyclohexyl-4-(1-piperazin-1-yl-2,6-naphthyridin-3-yl)pyridin-2-amine;N-Cyclohexyl-4-[1-(1-piperazinyl)-2,6-naphthyridin-3-yl]-2-pyridinamine;cyclohexyl-[4-(1-piperazin-1-yl-[2,6]naphthyridin-3-yl)-pyridin-2-yl]amine	388.237545	2.27634	positive	otavapep	pluskal_iocb_peptide_Peptide01_B18_id
RJCLMJGGEJRNPI-UHFFFAOYSA-N	RJCLMJGGEJRNPI	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC	Oprea1_239492	Oprea1_239492;AKOS002346771;AKOS016386093;methyl 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoate	352.142307	1.69035	both	otavapep	pluskal_iocb_peptide_Peptide01_B18_id
PLVYASGRBCVBTR-UHFFFAOYSA-N	PLVYASGRBCVBTR	O=C(NCCc1csc(-c2ccccn2)n1)C(c1ccccc1)c1ccccc1	O=C(NCCc1csc(-c2ccccn2)n1)C(c1ccccc1)c1ccccc1	AKOS005587121	AKOS005587121;2,2-diphenyl-N-(2-(2-(pyridin-2-yl)thiazol-4-yl)ethyl)acetamide;2,2-diphenyl-N-[2-[2-(2-pyridyl)thiazol-4-yl]ethyl]acetamide	399.140533	4.151750000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_B19_id
UMVOJVWDPRZUTJ-UHFFFAOYSA-N	UMVOJVWDPRZUTJ	O=C(O)c1cc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)ccc1	O=C(O)c1cc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)ccc1	AKOS024459038	AKOS024459038;5-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]-2-hydroxy-benzoic acid	366.09642	0.9715299999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_B19_id
WHHIIMRGPWDFLO-SLUKUZTOSA-N	WHHIIMRGPWDFLO	CCOc1ccc(COC2C(C(O)CO)OC3OC(C)(C)OC32)cc1	CCOc1ccc(CO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C(O)CO)cc1	AKOS002375767	AKOS002375767;SR-01000009190;SR-01000009190-1;1-[rac-(3aR,5R,6S,6aR)-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol	354.167853	0.6829799999999993	missing	otavapep	pluskal_iocb_peptide_Peptide01_B19_id
XBIUBLLFSQQXGR-UHFFFAOYSA-N	XBIUBLLFSQQXGR	Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	BAS 05150393	BAS 05150393;Oprea1_797927;MLS000716374;CHEMBL1882880;HMS2647J19;3-(1H-Indol-3-yl)-2-(2-o-tolyloxy-acetylamino)-propionic acid;AKOS000535245;AKOS016050966;SMR000277891;SR-01000368256;SR-01000368256-1;3-(1H-indol-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid	352.142307	1.6669700000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_B19_id
JWSAZBZGNJQFGO-VXKWHMMOSA-N	JWSAZBZGNJQFGO	CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1	CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1	MFCD09852104	MFCD09852104;AKOS002370770;rac-(3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-thiolan-3-amine	446.133399	1.8560500000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_B19_id
YLQUKPVGUGPRIK-UHFFFAOYSA-N	YLQUKPVGUGPRIK	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1	Bisanilinopyrimidine, 3k	Bisanilinopyrimidine, 3k;CHEMBL2170600;BDBM92797;AKOS024459044;2-[[2-(4-carboxyanilino)-6-methyl-pyrimidin-4-yl]amino]benzoic acid	364.117155	1.98205	both	otavapep	pluskal_iocb_peptide_Peptide01_B19_id
JMXVCIRSULFZLE-UHFFFAOYSA-N	JMXVCIRSULFZLE	O=C(O)c1cc(Nc2nc(N3CCCC3)nc(Nc3ccccc3)n2)ccc1	O=C(O)c1cc(Nc2nc(N3CCCC3)nc(Nc3ccccc3)n2)ccc1	3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid	3-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]benzoic acid;3-{[4-(phenylamino)-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]amino}benzoic acid;3-((4-(Phenylamino)-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl)amino)benzoic acid;ChemDiv3_005347;AN-648/25106044;MLS000690623;CHEMBL1540009;SCHEMBL15613264;HMS1488D01;HMS2650O24;STK030552;AKOS000287972;IDI1_023257;SMR000298879;BRD-K85128079-001-01-6;3-{[4-anilino-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino}benzoic acid;433698-74-9	376.164774	1.6994399999999985	both	otavapep	pluskal_iocb_peptide_Peptide01_B19_id
NICFVLHKFITHSI-UHFFFAOYSA-N	NICFVLHKFITHSI	CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1	CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1	288844-08-6	288844-08-6;N-[4-(2,2-DIMETHYLPROPANAMIDO)-2,5-DIETHOXYPHENYL]BENZAMIDE;N-{4-[(2,2-dimethylpropanoyl)amino]-2,5-diethoxyphenyl}benzamide;AKOS002258364;N-(2,5-diethoxy-4-pivalamidophenyl)benzamide;VU0509194-1;SR-01000278216;SR-01000278216-1;F3098-7614;N-[4-(2,2-dimethylpropanoylamino)-2,5-diethoxyphenyl]benzamide;N-[4-(2,2-dimethylpropanoylamino)-2,5-diethoxy-phenyl]benzamide	384.204907	2.980150000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_B19_id
QZICGGCDQIFQIH-VXKWHMMOSA-N	QZICGGCDQIFQIH	CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1	CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1	HMS3463L20	HMS3463L20;MFCD10089245;AKOS004926367;CCG-157089;(3R4S)-3-(4-ETHOXYBENZENESULFONYL)-4-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}-1LAMBDA6-THIOLANE-11-DIONE;rac-(3S,4R)-4-(4-ethoxyphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-thiolan-3-amine	462.128314	1.284650000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B20_id
XSAACZDYCQIFPG-UHFFFAOYSA-N	XSAACZDYCQIFPG	O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cnccc2)nc2ccccc12	O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cnccc2)nc2ccccc12	1031573-65-5	1031573-65-5;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide;N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)quinoline-4-carboxamide;AKOS004996087;BRD-K76529830-001-01-6;N-[2-(1H-indol-3-yl)ethyl]-2-(3-pyridyl)quinoline-4-carboxamide	392.163711	3.404320000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B20_id
INLVRMWFLAXBIC-UHFFFAOYSA-N	INLVRMWFLAXBIC	CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1	CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1	881939-91-9	881939-91-9;{2-[(2-amino-6-chloropyrimidin-4-yl)amino]-6-chloropyrimidin-4-yl}diethylamine;N2-(2-amino-6-chloropyrimidin-4-yl)-6-chloro-N4,N4-diethylpyrimidine-2,4-diamine;AKOS002249966;6-chloro-4-N-[4-chloro-6-(diethylamino)pyrimidin-2-yl]pyrimidine-2,4-diamine;VU0608214-1;F3267-0042;6-chloro-N4-[4-chloro-6-(diethylamino)pyrimidin-2-yl]pyrimidine-2,4-diamine	327.076599	1.2229599999999998	positive	otavapep	pluskal_iocb_peptide_Peptide01_B20_id
GUXSBJFILJLILM-UHFFFAOYSA-N	GUXSBJFILJLILM	O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1ccccc1)C(=O)O	O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1ccccc1)C(=O)O	Oprea1_074972	Oprea1_074972;AKOS002345308;2-[[2-(2-oxo-4-phenyl-chromen-7-yl)oxyacetyl]amino]-3-phenyl-propanoic acid	443.136887	3.2252300000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_B20_id
MOSSPCVDCGFDQA-UHFFFAOYSA-N	MOSSPCVDCGFDQA	CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1	CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1	STK639828	STK639828;AKOS005571380;5-(1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide;2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide	477.102827	0.7199400000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_B20_id
OURBSPIJLLMDPE-UHFFFAOYSA-N	OURBSPIJLLMDPE	O=C(O)c1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1	O=C(O)c1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1	AKOS025142291	AKOS025142291;5-[[2-(4-carboxyanilino)pyrimidin-4-yl]amino]-2-hydroxy-benzoic acid	366.09642	0.9715299999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_B20_id
RCQUCMYEGJIJQZ-UHFFFAOYSA-N	RCQUCMYEGJIJQZ	Cc1c(C(c2cnccc2)N2CCN(Cc3ccccc3)CC2)c2ccccc2[nH]1	Cc1c(C(c2cnccc2)N2CCN(Cc3ccccc3)CC2)c2ccccc2[nH]1	3-((4-benzylpiperazin-1-yl)(pyridin-3-yl)methyl)-2-methyl-1H-indole	3-((4-benzylpiperazin-1-yl)(pyridin-3-yl)methyl)-2-methyl-1H-indole;3-[(4-benzylpiperazin-1-yl)(pyridin-3-yl)methyl]-2-methyl-1H-indole;STL228570;AKOS000808498;AKOS016055470;Z57301052;F1310-0261;3-[(4-benzylpiperazin-1-yl)-(3-pyridyl)methyl]-2-methyl-1H-indole	396.231397	4.131260000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_B20_id
CQONFDYLCWWSRQ-UHFFFAOYSA-N	CQONFDYLCWWSRQ	O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1	O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1	Oprea1_107452	Oprea1_107452;AKOS001354062;Z90987385;N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-diphenyl-acetamide	355.168462	3.4611500000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_B20_id
TZFIJIOVFYFDMD-UHFFFAOYSA-N	TZFIJIOVFYFDMD	NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O	NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O	CBKinase1_003499	CBKinase1_003499;CBKinase1_015899;Oprea1_109862;SCHEMBL14285630;MFCD04064788;AKOS000534855;AKOS016313395;AB00682296-01;5-amino-5-oxo-2-(quinazolin-4-ylamino)pentanoic acid	274.10659	-0.0486300000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B21_id
XTAPCWRFUZKDJM-UHFFFAOYSA-N	XTAPCWRFUZKDJM	CCSCCC(NC(=O)c1ccccc1)C(=O)O	CCSCCC(NC(=O)c1ccccc1)C(=O)O	SCHEMBL4955422	SCHEMBL4955422;MFCD29052066;AKOS025146418;2-benzamido-4-ethylsulfanyl-butanoic acid	267.092914	1.95809	both	otavapep	pluskal_iocb_peptide_Peptide01_B21_id
POJLWVWXBAHGGO-UHFFFAOYSA-N	POJLWVWXBAHGGO	O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1	O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1	3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid	3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid;14440-98-3;3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid;N-[(benzyloxy)carbonyl]-3-phenyl-beta-alanine;14477-66-8;Cbz-DL-beta-phenylalanine;POJLWVWXBAHGGO-UHFFFAOYSA-N;NSC195911;Cbz-DL-|A-phenylalanine;MLS000113773;SCHEMBL6156740;CHEMBL1560691;DTXSID801314537;HMS2175P22;AKOS000164009;AKOS016352317;NSC-195911;N-Cbz-3-amino-3-phenyl propionic acid;SMR000109665;CS-0143907;EN300-100834;AN-329/41128189;SR-01000506522;SR-01000506522-1;3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoicacid;Z57204687;3-(benzyloxycarbonylamino)-3-phenyl-propanoic acid	299.115758	3.0193800000000017	positive	otavapep	pluskal_iocb_peptide_Peptide01_B21_id
DQCPQSBZPWAWPX-UHFFFAOYSA-N	DQCPQSBZPWAWPX	COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC	COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC	Oprea1_435985	Oprea1_435985;Oprea1_579309;MFCD00705657;AKOS001596934;AKOS016311840;SR-01000404732;SR-01000404732-1;F3284-0094;N-((2-hydroxynaphthalen-1-yl)(phenyl)methyl)-3,4,5-trimethoxybenzamide;N-[(2-hydroxy-1-naphthyl)-phenyl-methyl]-3,4,5-trimethoxy-benzamide	443.173273	2.648410000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B21_id
MSOSYICMXZGZTG-KRWDZBQOSA-N	MSOSYICMXZGZTG	O=C(NCc1ccccc1)C1CCCN1C(=O)C1CCCCC1	O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1	AKOS016400406	AKOS016400406;rac-(2S)-N-benzyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide	314.199428	2.819390000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_B21_id
MADPRIOMRYXOEC-IBGZPJMESA-N	MADPRIOMRYXOEC	CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1	MFCD05671314	MFCD05671314;AKOS016375506;N-({1-[N-(tert-butoxycarbonyl)-L-tryptophyl]piperidin-4-yl}carbonyl)glycine;2-[[1-[rac-(2S)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]acetic acid	472.232185	1.5599700000000012	both	otavapep	pluskal_iocb_peptide_Peptide01_B21_id
ONVGESAVESPJHI-UHFFFAOYSA-N	ONVGESAVESPJHI	COc1cc(Oc2c(NC(=O)c3cc(OC)c(O)cc3)cc(C(F)(F)F)cc2)ccc1	COc1cc(Oc2c(NC(=O)c3cc(OC)c(O)cc3)cc(C(F)(F)F)cc2)ccc1	4-hydroxy-3-methoxy-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide	4-hydroxy-3-methoxy-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide;MFCD03866864;AKOS002382446;AP-906/41927952	433.113707	2.670720000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_B21_id
MUZUXRFKLNSQTA-UHFFFAOYSA-N	MUZUXRFKLNSQTA	COc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC	COc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC	3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoic Acid	3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoic Acid;303796-46-5;3-PHENYL-2-[(3,4,5-TRIMETHOXYPHENYL)FORMAMIDO]PROPANOIC ACID;3-phenyl-2-[(3,4,5-trimethoxyphenyl)formamido]propanoicacid;Oprea1_776129;MFCD00366726;STL526516;AKOS000272772;AKOS016040445;NS-05694;N-[(3,4,5-trimethoxyphenyl)carbonyl]phenylalanine	359.136887	0.6414500000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B21_id
JSHQXLPAMKLQOA-UHFFFAOYSA-N	JSHQXLPAMKLQOA	O=C(Cc1ccccc1)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1	O=C(Cc1ccccc1)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1	ChemDiv1_019269	ChemDiv1_019269;HMS641L19;STK973383;AKOS002385543;3-hydroxy-4-(phenylacetyl)phenyl hexopyranoside;SR-01000395032;SR-01000395032-1;1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-2-phenyl-ethanone	390.131468	-1.037940000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_B22_id
WNPCADDTHHEWIB-UHFFFAOYSA-N	WNPCADDTHHEWIB	CSCCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O	CSCCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O	AKOS027473380	AKOS027473380;FT-0638455;2-[[2-(benzyloxycarbonylamino)-4-methylsulfanyl-butanoyl]amino]propanoic acid	354.124943	1.56909	both	otavapep	pluskal_iocb_peptide_Peptide01_B22_id
OIROWQRVDWVAOQ-UHFFFAOYSA-N	OIROWQRVDWVAOQ	O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1	O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1	1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone	1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;1-(1,3-benzodioxol-5-ylmethyl)-4-(diphenylacetyl)piperazine;304683-66-7;Oprea1_163668;Oprea1_373432;AKOS001029937;AB00684144-01;SR-01000420280;SR-01000420280-1;Z30923812;1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2-diphenyl-ethanone	414.194343	2.8026500000000008	positive	otavapep	pluskal_iocb_peptide_Peptide01_B22_id
ROCGRKVFWHWBFA-KRWDZBQOSA-N	ROCGRKVFWHWBFA	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1	AKOS005579095	AKOS005579095;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-2-fluoro-benzamide	367.13322	2.5571800000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_B22_id
ZRBXMEJISUSWKV-UHFFFAOYSA-N	ZRBXMEJISUSWKV	CCC(NS(=O)(=O)c1cc2c(cc1)-c1c(cc(S(=O)(=O)NC(CC)C(=O)O)cc1)C2)C(=O)O	CCC(NS(=O)(=O)c1cc2c(cc1)-c1c(cc(S(=O)(=O)NC(CC)C(=O)O)cc1)C2)C(=O)O	307941-66-8	307941-66-8;CBMicro_027179;Oprea1_241732;Oprea1_368785;MLS001204910;CHEMBL1707805;HMS2832I09;CCG-2803;2-[7-(1-Carboxy-propylsulfamoyl)-9H-fluorene-2-sulfonylamino]-butyric acid;AKOS000581542;AKOS016323519;SMR000514489;BIM-0026945.P001;2,2'-((9H-Fluorene-2,7-disulfonyl)bis(azanediyl))dibutanoic acid;2,2'-((9H-Fluorene-2,7-disulfonyl)bis(azanediyl))dibutanoicacid;2-{[(7-{[(1-CARBOXYPROPYL)AMINO]SULFONYL}-9H-FLUOREN-2-YL)SULFONYL]AMINO}BUTANOIC ACID;2-[[7-(1-carboxypropylsulfamoyl)-9H-fluoren-2-yl]sulfonylamino]butanoic acid	496.097408	0.8353400000000006	negative	otavapep	pluskal_iocb_peptide_Peptide01_B22_id
JWBVFNYESDWRIC-UHFFFAOYSA-N	JWBVFNYESDWRIC	OCCNc1nc(NCc2cc3c(cc2)OCO3)nc2nccnc12	OCCNc1nc(NCc2cc3c(cc2)OCO3)nc2nccnc12	2-({2-[(1,3-benzodioxol-5-ylmethyl)amino]pteridin-4-yl}amino)ethanol	2-({2-[(1,3-benzodioxol-5-ylmethyl)amino]pteridin-4-yl}amino)ethanol;1144468-88-1;AKOS002337417;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pteridin-4-yl]amino]ethanol	340.128388	-1.00437	positive	otavapep	pluskal_iocb_peptide_Peptide01_B22_id
ZXPPRPGYRMWKNG-UHFFFAOYSA-N	ZXPPRPGYRMWKNG	Cc1c(C(c2ccccn2)c2c(C)[nH]c3ccccc23)c2ccccc2[nH]1	Cc1c(C(c2ccccn2)c2c(C)[nH]c3ccccc23)c2ccccc2[nH]1	104097-72-5	104097-72-5;MLS000534864;2-methyl-3-[(2-methyl-1H-indol-3-yl)-(2-pyridinyl)methyl]-1H-indole;2-methyl-3-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-1H-indole;SMR000142299;2-methyl-3-[(2-methyl-1H-indol-3-yl)(pyridin-2-yl)methyl]-1H-indole;3,3'-(2-pyridinylmethylene)bis(2-methyl-1H-indole);CHEMBL1391179;BDBM57233;cid_2944687;CHEBI:105262;HMS2330L17;2-methyl-3-[(2-methyl-1H-indol-3-yl)(2-pyridinyl)methyl]-1H-indole;STK520700;AKOS000357461;EU-0003980;AE-861/30098025;SR-01000424370;SR-01000424370-1;Q27182975;Z56802399;3,3'-(pyridin-2-ylmethanediyl)bis(2-methyl-1H-indole);3,3'-(pyridin-2-ylmethylene)bis(2-methyl-1H-indole);F0318-0157;2-methyl-3-[(2-methyl-1H-indol-3-yl)-(2-pyridyl)methyl]-1H-indole;2-methyl-3-[(2-methyl-1H-indol-3-yl)-pyridin-2-yl-methyl]-1H-indole	351.173548	4.710850000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_B22_id
AYRYWAHBFAKVLV-ZDUSSCGKSA-N	AYRYWAHBFAKVLV	CC(=O)NC(Cc1ccccc1)C(=O)Nc1noc(C)c1	CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1noc(C)c1	AKOS005587754	AKOS005587754;(2S)-2-acetamido-N-(5-methylisoxazol-3-yl)-3-phenyl-propanamide	287.126991	1.1788899999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_B22_id
QJXDVFHZPAYCQF-UHFFFAOYSA-N	QJXDVFHZPAYCQF	COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]furan-2-carboxamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]furan-2-carboxamide;796091-54-8;STL207529;AKOS002335508;AKOS016326666;Z30425468	360.147393	3.276440000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B23_id
MAQUZRJCJTVXHO-UHFFFAOYSA-N	MAQUZRJCJTVXHO	CC(C)c1ccc(Nc2nc(Nc3cc(Cl)c(F)cc3)nc(N3CCOCC3)n2)cc1	CC(C)c1ccc(Nc2nc(Nc3cc(Cl)c(F)cc3)nc(N3CCOCC3)n2)cc1	898648-11-8	898648-11-8;N2-(3-chloro-4-fluorophenyl)-N4-(4-isopropylphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine;2-N-(3-chloro-4-fluorophenyl)-6-morpholin-4-yl-4-N-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine;N2-(3-chloro-4-fluorophenyl)-6-(morpholin-4-yl)-N4-[4-(propan-2-yl)phenyl]-1,3,5-triazine-2,4-diamine;AKOS016376358;F2703-0256;N4-(3-chloro-4-fluoro-phenyl)-N2-(4-isopropylphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine	442.168415	3.1535400000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_B23_id
UDOHCOMMOSAQOZ-HOAMVYINSA-N	UDOHCOMMOSAQOZ	CCC(C)C(NC(=O)N1CCN(C(=O)NC(C(=O)O)C(C)CC)CC1)C(=O)O	CCC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)CC)CC1)C(=O)O	AKOS005533484	AKOS005533484;rac-(2S)-3-methyl-2-[[4-[[rac-(1S)-1-carboxy-2-methyl-butyl]carbamoyl]piperazine-1-carbonyl]amino]pentanoic acid	400.232185	1.0218000000000012	both	otavapep	pluskal_iocb_peptide_Peptide01_B23_id
JRRSESFMHVLRCX-UHFFFAOYSA-N	JRRSESFMHVLRCX	CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1	CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1	STL219373	STL219373;AKOS015861747;Nalpha-{[5-chloro-2-(propylsulfanyl)pyrimidin-4-yl]carbonyl}-N-phenylphenylalaninamide;N-(2-anilino-1-benzyl-2-oxo-ethyl)-5-chloro-2-propylsulfanyl-pyrimidine-4-carboxamide	454.123025	4.013860000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B23_id
LUBJICQREMXMMS-UHFFFAOYSA-N	LUBJICQREMXMMS	Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1	Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1	1246644-35-8	1246644-35-8;Benzenepropanamide, N-(4-bromophenyl)-alpha-[(4-methylbenzoyl)amino]-;DTXSID301177996;AKOS015861446;N-(4-Bromophenyl)-alpha-[(4-methylbenzoyl)amino]benzenepropanamide;N-[1-benzyl-2-(4-bromoanilino)-2-oxo-ethyl]-4-methyl-benzamide	436.07864	4.192580000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B23_id
FNNOWYKYJIUIGI-UHFFFAOYSA-N	FNNOWYKYJIUIGI	CC(C)C(=O)N(C)C(c1ccccc1)c1c[nH]c2ccccc12	CC(C)C(=O)N(C)C(c1ccccc1)c1c[nH]c2ccccc12	MLS-0435776.0001	MLS-0435776.0001;N-[1H-indol-3-yl(phenyl)methyl]-N,2-dimethylpropanamide;CHEMBL1725440;BDBM67415;cid_17014704;STL207667;AKOS001911809;AKOS016326736;NCGC00277586-01;AB01282171-01;N-[1H-indol-3-yl(phenyl)methyl]-N,2-dimethyl-propanamide;N-[1H-indol-3-yl(phenyl)methyl]-N,2-dimethyl-propionamide;N-[(1H-INDOL-3-YL)(PHENYL)METHYL]-N,2-DIMETHYLPROPANAMIDE	306.173213	3.833860000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_B23_id
YFNWUOJJUKBOHC-UHFFFAOYSA-N	YFNWUOJJUKBOHC	COc1c(OCc2ccccc2)ccc(C2c3c([nH]c(=O)s3)SCC2(CC(=O)O)C(=O)O)c1	COc1c(OCc2ccccc2)ccc(C2c3c([nH]c(=O)s3)SCC2(CC(=O)O)C(=O)O)c1	AKOS016384155	AKOS016384155;7-(4-benzyloxy-3-methoxy-phenyl)-6-(carboxymethyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d]thiazole-6-carboxylic acid	487.075944	3.510230000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_B23_id
DBRLCIGSAPFICM-UHFFFAOYSA-N	DBRLCIGSAPFICM	COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC	COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC	AKOS015861811	AKOS015861811;3-phenyl-2-[3-[(3,4,5-trimethoxybenzoyl)amino]propanoylamino]propanoic acid	430.174001	0.1477500000000022	both	otavapep	pluskal_iocb_peptide_Peptide01_B23_id
GAZAKBFKXVLEDU-UHFFFAOYSA-N	GAZAKBFKXVLEDU	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(CC)cc2)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(CC)cc2)n1	AKOS016027436	AKOS016027436;5-chloro-N-[1-[(4-ethylphenyl)carbamoyl]-3-methylsulfanyl-propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	466.126396	4.086660000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B24_id
MGJKEIHRHPCHFX-UHFFFAOYSA-N	MGJKEIHRHPCHFX	CC(C)COc1ccc(C(=O)N(Cc2cccc3ccccc23)C2CCS(=O)(=O)C2)cc1	CC(C)COc1ccc(C(=O)N(Cc2cccc3ccccc23)C2CCS(=O)(=O)C2)cc1	AKOS002277763	AKOS002277763;AKOS016309968;N-(1,1-dioxothiolan-3-yl)-4-isobutoxy-N-(1-naphthylmethyl)benzamide	451.181729	3.7038500000000014	positive	otavapep	pluskal_iocb_peptide_Peptide01_B24_id
SJJODFDFZORGLF-SFHVURJKSA-N	SJJODFDFZORGLF	O=C(CCSc1nc(=O)c2ccccc2[nH]1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CCSc1nc(=O)c2ccccc2[nH]1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	rac-(2S)-3-(1H-indol-3-yl)-2-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]propanoic acid	rac-(2S)-3-(1H-indol-3-yl)-2-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]propanoic acid	436.120526	2.5790300000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_B24_id
UTWOGHZGSPJNDH-UHFFFAOYSA-N	UTWOGHZGSPJNDH	CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1	CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1	AKOS016027286	AKOS016027286;5-bromo-N-[3-methylsulfanyl-1-(p-tolylcarbamoyl)propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	496.06023	3.941780000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B24_id
AXUQYOMGCAWXKB-UHFFFAOYSA-N	AXUQYOMGCAWXKB	CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)ON=C(N)c1cccs1	CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1	AKOS015861918	AKOS015861918;[(Z)-[amino(2-thienyl)methylene]amino] 3-[[2-[(4-chlorobenzoyl)amino]-4-methyl-pentanoyl]amino]propanoate	464.128504	2.8065800000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_B24_id
OSGNCGZRSJIKDP-UHFFFAOYSA-N	OSGNCGZRSJIKDP	Cc1ccc(OCC(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)cc1	Cc1ccc(OCC(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)cc1	STL207995	STL207995;AKOS001912612;AKOS016329523;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYL-2-(4-METHYLPHENOXY)ACETAMIDE;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(4-methylphenoxy)acetamide;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-2-(4-methylphenoxy)acetamide	390.140199	4.109660000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_B24_id
SJQXXJXXLMEDFO-NGICGMGXSA-N	SJQXXJXXLMEDFO	O=C(NC(Cc1ccccc1)C(=O)O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1	O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1	AKOS005540841	AKOS005540841;AKOS016402573;AKOS032394616;N-({trans-4-[(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)methyl]cyclohexyl}carbonyl)-L-phenylalanine;(S)-2-(4-((2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)methyl)cyclohexanecarboxamido)-3-phenylpropanoic acid;rac-(2S)-2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-3-phenyl-propanoic acid	449.195071	3.624950000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_B24_id
AURWZUJIYCYHAH-UHFFFAOYSA-N	AURWZUJIYCYHAH	CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1	CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1	AKOS016027267	AKOS016027267;5-bromo-N-[3-methylsulfanyl-1-(m-tolylcarbamoyl)propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	496.06023	3.941780000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_B24_id
HLWDZYYWCSAAEB-UHFFFAOYSA-N	HLWDZYYWCSAAEB	CCCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O	CCCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O	AKOS008943122	AKOS008943122;2-[(4-isopropylphenyl)sulfonylamino]hexanoic acid	313.134779	2.5689800000000007	negative	otavapep	pluskal_iocb_peptide_Peptide01_C1_id
NXOJMVJWZGEDQJ-UHFFFAOYSA-N	NXOJMVJWZGEDQJ	COc1cc(C(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)cc(OC)c1OC	COc1cc(C(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)cc(OC)c1OC	AKOS001910897	AKOS001910897;AKOS016330358;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-3,4,5-TRIMETHOXY-N-METHYLBENZAMIDE;N-[1H-indol-3-yl(2-thienyl)methyl]-3,4,5-trimethoxy-N-methyl-benzamide	436.145678	3.137020000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_C1_id
KVDDDSCQLKBLQF-UHFFFAOYSA-N	KVDDDSCQLKBLQF	Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2	Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2	5-hydroxy-N-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}tryptophan	5-hydroxy-N-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}tryptophan;1214692-03-1;EiM07-29402;AKOS016377277;3-(5-HYDROXY-1H-INDOL-3-YL)-2-{2-[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}PROPANOIC ACID;3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]propanoic acid	450.142701	1.87653	both	otavapep	pluskal_iocb_peptide_Peptide01_C1_id
KZAAKKBYGBXDHY-UHFFFAOYSA-N	KZAAKKBYGBXDHY	COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1	COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1	STL218349	STL218349;AKOS015861174;Nalpha-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]carbonyl}-N-(4-methoxyphenyl)phenylalaninamide;N-[1-benzyl-2-(4-methoxyanilino)-2-oxo-ethyl]-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide	456.102289	2.7798500000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_C1_id
OXWJGHNUUIEMCV-UHFFFAOYSA-N	OXWJGHNUUIEMCV	N#Cc1c(NCc2cc3c(cc2)OCO3)oc(-c2cccc3ccccc23)n1	N#Cc1c(NCc2cc3c(cc2)OCO3)oc(-c2cccc3ccccc23)n1	AKOS005183474	AKOS005183474;NCGC00295244-01;AB01291978-01;Z1213743871;5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile;5-(1,3-benzodioxol-5-ylmethylamino)-2-(1-naphthyl)oxazole-4-carbonitrile	369.111341	2.4839900000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_C1_id
IYMJPEYXYMUFHX-UHFFFAOYSA-N	IYMJPEYXYMUFHX	O=C(NCC(c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1ccco1	O=C(NCC(c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1ccco1	N-[2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide	N-[2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide;STL207394;AKOS002334637;AKOS016326591	408.04734	4.492750000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_C1_id
SQXHEMMLVIATFA-HNNXBMFYSA-N	SQXHEMMLVIATFA	COC(=O)C(Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1	AKOS016382597	AKOS016382597;METHYL 2-({3,6-DIMETHYL-[1,2]OXAZOLO[5,4-B]PYRIDIN-4-YL}FORMAMIDO)-3-PHENYLPROPANOATE;methyl rac-(2S)-2-[(3,6-dimethylisoxazolo[5,4-b]pyridine-4-carbonyl)amino]-3-phenyl-propanoate	353.137556	1.7064799999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_C1_id
QEVZJOOFVAMXKO-UHFFFAOYSA-N	QEVZJOOFVAMXKO	O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1	O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1	2-[(4-chlorophenyl)formamido]-3-phenylpropanoic acid	2-[(4-chlorophenyl)formamido]-3-phenylpropanoic acid;2-[(4-chlorobenzoyl)amino]-3-phenylpropanoic acid;1629857-90-4;(4-Chlorobenzoyl)phenylalanine;CDS1_000773;Maybridge1_005525;Cambridge id 6742774;Oprea1_109162;DivK1c_001813;SCHEMBL8510030;HMS557D03;DTXSID90385075;AKOS004093749;CS-0220800;EN300-07584;AB00117968-01;Z85881019;2-[(4-chlorobenzoyl)amino]-3-phenyl-propanoic acid	303.066221	2.6562800000000006	negative	otavapep	pluskal_iocb_peptide_Peptide01_C1_id
JTFKJBOKJOSSII-UHFFFAOYSA-N	JTFKJBOKJOSSII	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)c2ccccc2[N+](=O)[O-])cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)c2ccccc2[N+](=O)[O-])cc1	STL210974	STL210974;AKOS002300905;AKOS016329044;N-[1H-indol-3-yl(4-methoxyphenyl)methyl]-N-methyl-2-nitrobenzamide;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-N-methyl-2-nitro-benzamide	415.153206	3.5107300000000023	missing	otavapep	pluskal_iocb_peptide_Peptide01_C2_id
SVTUTNKMUDRAQU-UHFFFAOYSA-N	SVTUTNKMUDRAQU	CCOc1c(OC)cc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1	AKOS001533403	AKOS001533403;AKOS016325492;N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide;N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide	420.150764	3.681230000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C2_id
JMCHEIMOXLTYDU-LBPRGKRZSA-N	JMCHEIMOXLTYDU	O=C(CCc1cc(=O)[nH]o1)NC(Cc1ccccc1)C(=O)O	O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O	AKOS027472522	AKOS027472522;(2S)-2-{[3-(3-HYDROXY-5-ISOXAZOLYL)PROPANOYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[3-(3-hydroxyisoxazol-5-yl)propanoylamino]-3-phenyl-propanoic acid	304.105922	1.50307	negative	otavapep	pluskal_iocb_peptide_Peptide01_C2_id
KQADMAMMQSXLAX-UHFFFAOYSA-N	KQADMAMMQSXLAX	CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1	CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1	AKOS015861291	AKOS015861291;N-[1-[(4-bromophenyl)carbamoyl]-3-methyl-butyl]-5-chloro-2-ethylsulfanyl-pyrimidine-4-carboxamide	484.033537	4.244370000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_C2_id
WEWRQRBNINIRDN-UHFFFAOYSA-N	WEWRQRBNINIRDN	COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC	COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC	Maybridge4_003913	Maybridge4_003913;N-[2-(1H-indol-3-yl)-2-phenylethyl]-3,4,5-trimethoxybenzamide;Oprea1_094120;HMS1532B19;CCG-48907;AKOS001533515;AKOS016326746;IDI1_032735;SR-01000638402-1;BRD-A93018438-001-01-7;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-3,4,5-trimethoxy-benzamide	430.189257	2.7758200000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_C2_id
JIJIDIJAEFPBLN-UHFFFAOYSA-N	JIJIDIJAEFPBLN	CN(C(=O)c1ccccc1)C(c1cccs1)c1c[nH]c2ccccc12	CN(C(=O)c1ccccc1)C(c1cccs1)c1c[nH]c2ccccc12	STL208001	STL208001;AKOS001912152;AKOS016329529;CCG-154598;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbenzamide;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYLBENZAMIDE;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-benzamide	346.113984	4.498450000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_C2_id
JNRFZDKHNLKWJT-LJQANCHMSA-N	JNRFZDKHNLKWJT	NC(=O)NCCCC(NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	EiM08-12174	EiM08-12174;AKOS016398006;N~5~-(AMINOCARBONYL)-N~2~-{[6-(BENZYLOXY)-1H-INDOL-1-YL]ACETYL}-D-ORNITHINE;rac-(2R)-2-[[2-(6-benzyloxyindol-1-yl)acetyl]amino]-5-ureido-pentanoic acid	438.19032	1.2926600000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_C2_id
LGPVYLBCVLQULP-UHFFFAOYSA-N	LGPVYLBCVLQULP	COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1	COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1	STL218726	STL218726;AKOS015861273;methyl N-[(4-methoxyphenyl)carbonyl]glycylmethioninate;methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]-4-methylsulfanyl-butanoate	354.124943	0.3187800000000012	both	otavapep	pluskal_iocb_peptide_Peptide01_C2_id
QUPDYGZDDZXIRU-UHFFFAOYSA-N	QUPDYGZDDZXIRU	CCOc1c(OC)cc(C(CN)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CN)c2c[nH]c3ccccc23)cc1	848369-57-3	848369-57-3;2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethanamine;2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethan-1-amine;MFCD06650786;AKOS000268963;AKOS016040135;NS-05236;EN300-13981;SR-01000072813;SR-01000072813-1;Z94598637;2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethanamine	310.168128	2.2031399999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_C3_id
GMUVKSIPHPNWJE-INIZCTEOSA-N	GMUVKSIPHPNWJE	CCn1cc(C(=O)NC(Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3	CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3	N-[(5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]-L-phenylalanine	N-[(5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]-L-phenylalanine;EiM07-12794;MFCD08282722;STL372223;AKOS004937300;(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoic acid;2-({5-ETHYL-8-OXO-2H,5H,8H-[1,3]DIOXOLO[4,5-G]QUINOLIN-7-YL}FORMAMIDO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenyl-propanoic acid	408.132136	1.6130299999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_C3_id
DASAQOOBWVAYSB-UHFFFAOYSA-N	DASAQOOBWVAYSB	O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12	O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12	2-(1H-indol-3-yl)quinoline-4-carboxylic acid	2-(1H-indol-3-yl)quinoline-4-carboxylic acid;89391-04-8;MFCD16090149;SCHEMBL7715419;DTXSID60626967;DASAQOOBWVAYSB-UHFFFAOYSA-N;BBL032641;STL373528;2-(3-indolyl)-4-quinolinecarboxylic;AKOS015955463;NS-04800;2-(3-indolyl)-4-quinolinecarboxylic acid;2-(3-indolyl)quinoline-4-carboxylic acid;2-( 3-indolyl)-4-quinolinecarboxylic acid;2-(1H-indol-3-yl)-4-quinolinecarboxylic acid;EN300-302937	288.089878	2.7897300000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_C3_id
IMHVERDXLNBNCL-UHFFFAOYSA-N	IMHVERDXLNBNCL	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1	AKOS015861880	AKOS015861880;methyl 3-[[2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-3-phenyl-propanoyl]amino]propanoate	425.195071	0.96749	both	otavapep	pluskal_iocb_peptide_Peptide01_C3_id
JOKVFGGMSVZSCD-UHFFFAOYSA-N	JOKVFGGMSVZSCD	Oc1cc(O)c(-c2csc(=Nc3ccccc3)n2CCc2ccccc2)cc1	Oc1cc(O)c(-c2csc(=Nc3ccccc3)n2CCc2ccccc2)cc1	AKOS002233343	AKOS002233343;4-[(2Z)-3-(2-phenylethyl)-2-phenylimino-thiazol-4-yl]benzene-1,3-diol	388.124549	4.262630000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_C3_id
JTQLJKAYXRVMCS-UHFFFAOYSA-N	JTQLJKAYXRVMCS	CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12	CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12	2-(1H-indol-3-yl)-N-[3-(methylsulfanyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide	2-(1H-indol-3-yl)-N-[3-(methylsulfanyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;1081132-34-4;STK633773;AKOS005567728;2-(1H-indol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide	379.146681	2.611650000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C3_id
KKNOFXFXJSMTPD-FXMQYSIJSA-N	KKNOFXFXJSMTPD	Cc1c(C)c2c(cc(OC(C)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)oc1=O	Cc1c(C)c2c(cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)oc1=O	EiM07-17020	EiM07-17020;STL460754;AKOS016376902;N-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-L-tryptophan;rac-(2S)-2-[2-(3,4-dimethyl-2-oxo-chromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid	448.163436	2.887050000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C3_id
VOTBPEBREHYDRZ-UHFFFAOYSA-N	VOTBPEBREHYDRZ	CSCCC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)O	CSCCC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)O	AKOS015860660	AKOS015860660;2-[3-[(4-chlorobenzoyl)amino]propanoylamino]-4-methylsulfanyl-butanoic acid	358.075406	1.7276899999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_C3_id
CZHNZQZKQDYSJA-UHFFFAOYSA-N	CZHNZQZKQDYSJA	COc1ccc(C(CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide;HMS3456C22;STL207674;AKOS002335293;AKOS016326742	430.189257	2.58713	both	otavapep	pluskal_iocb_peptide_Peptide01_C4_id
SHRQJBFRQVTRAX-UHFFFAOYSA-N	SHRQJBFRQVTRAX	Cn1ncc(C(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c1-n1cccc1	Cn1ncc(C(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c1-n1cccc1	N-(2-(5-chloro-1H-indol-3-yl)ethyl)-1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide	N-(2-(5-chloro-1H-indol-3-yl)ethyl)-1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide;1224160-29-5;AKOS005671249;N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-5-pyrrol-1-yl-pyrazole-4-carboxamide	367.119988	2.5901500000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_C4_id
KGBKLKAXJLEZNE-INIZCTEOSA-N	KGBKLKAXJLEZNE	O=C(Cn1ncc2ccccc2c1=O)NC(Cc1ccccc1)C(=O)O	O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402560	AKOS016402560;(2S)-2-({2-[1-OXO-2(1H)-PHTHALAZINYL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-phenyl-propanoic acid	351.121906	1.62536	both	otavapep	pluskal_iocb_peptide_Peptide01_C4_id
UYKSDDCKLQPYOZ-UHFFFAOYSA-N	UYKSDDCKLQPYOZ	COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1	COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1	AKOS015861270	AKOS015861270;methyl 2-[[2-[(4-chlorobenzoyl)amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoate	414.138006	2.8406899999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_C4_id
GYFKQMXNPMQSTD-UHFFFAOYSA-N	GYFKQMXNPMQSTD	COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1	HMS3456I20	HMS3456I20;N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxybenzamide;AKOS002335390;AKOS016326574;N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxy-benzamide	400.178693	3.229630000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_C4_id
JPHVYVDCZJYRRU-INIZCTEOSA-N	JPHVYVDCZJYRRU	O=C(Cn1ccc2c1cc(Cl)cc2)NC(Cc1ccccc1)C(=O)O	O=C(Cn1ccc2c1cc(Cl)cc2)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402566	AKOS016402566;rac-(2S)-2-[[2-(6-chloroindol-1-yl)acetyl]amino]-3-phenyl-propanoic acid	356.09277	2.6236700000000006	negative	otavapep	pluskal_iocb_peptide_Peptide01_C4_id
PIUJUNVLYQQMDL-MRXNPFEDSA-N	PIUJUNVLYQQMDL	COC(=O)C(Cc1ccccc1)NC(=O)c1c(-c2ccc(OC)cc2)nns1	COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1c(-c2ccc(OC)cc2)nns1	AKOS016385175	AKOS016385175;METHYL 2-{[4-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-5-YL]FORMAMIDO}-3-PHENYLPROPANOATE;methyl rac-(2R)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-phenyl-propanoate	397.109627	1.7759499999999997	positive	otavapep	pluskal_iocb_peptide_Peptide01_C4_id
YWABNSKZGUISAZ-QFIPXVFZSA-N	YWABNSKZGUISAZ	CC(C)C(NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	CC(C)[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	AKOS016376595	AKOS016376595;(2S)-2-({3-[6-(BENZYLOXY)-1H-INDOL-1-YL]PROPANOYL}AMINO)-3-METHYLBUTANOIC ACID;rac-(2S)-2-[3-(6-benzyloxyindol-1-yl)propanoylamino]-3-methyl-butanoic acid	394.189257	2.8902600000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_C4_id
NFXMYEZYUNFDEX-AWEZNQCLSA-N	NFXMYEZYUNFDEX	COc1c(OC)cc(-c2nc(CC(=O)NC(CC(C)C)C(=O)O)cs2)cc1	COc1c(OC)cc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1	SCHEMBL21560029	SCHEMBL21560029;AKOS016376079;rac-(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-4-methyl-pentanoic acid	392.140593	1.62575	both	otavapep	pluskal_iocb_peptide_Peptide01_C5_id
AMDIGSLXKNGOAS-RNCFNFMXSA-N	AMDIGSLXKNGOAS	CCC(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)O	CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O	AKOS016387025	AKOS016387025;rac-(2S,3R)-2-(1H-indole-2-carbonylamino)-3-methyl-pentanoic acid	274.131742	1.91387	negative	otavapep	pluskal_iocb_peptide_Peptide01_C5_id
PXMOFKLSGOOJRU-ZDUSSCGKSA-N	PXMOFKLSGOOJRU	CC(C)CC(NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O	CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O	AKOS016376063	AKOS016376063;(2S)-4-METHYL-2-({2-[1-OXO-2(1H)-PHTHALAZINYL]ACETYL}AMINO)PENTANOIC ACID;rac-(2S)-4-methyl-2-[[2-(1-oxophthalazin-2-yl)acetyl]amino]pentanoic acid	317.137556	1.4834699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_C5_id
HSDKJHHHNHDKDS-KRWDZBQOSA-N	HSDKJHHHNHDKDS	COc1ccccc1-c1nc(CC(=O)NC(Cc2ccccc2)C(=O)O)cs1	COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1	SCHEMBL20255818	SCHEMBL20255818;EiM08-07176;AKOS005580618;rac-(2S)-2-[[2-[2-(2-methoxyphenyl)thiazol-4-yl]acetyl]amino]-3-phenyl-propanoic acid	396.114378	2.22145	both	otavapep	pluskal_iocb_peptide_Peptide01_C5_id
GMEQYLXEVGMZFZ-UHFFFAOYSA-N	GMEQYLXEVGMZFZ	O=C(NCCc1ccccc1)c1cc(-c2cnccc2)nc2ccccc12	O=C(NCCc1ccccc1)c1cc(-c2cnccc2)nc2ccccc12	N-(2-phenylethyl)-2-(pyridin-3-yl)quinoline-4-carboxamide	N-(2-phenylethyl)-2-(pyridin-3-yl)quinoline-4-carboxamide;954305-63-6;STK732027;AKOS004995991;NCGC00305063-01;AB01301539-01;Z27761789;N-(2-phenylethyl)-2-(3-pyridyl)quinoline-4-carboxamide	353.152812	3.351440000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_C5_id
LBUXRSIZBJQCAB-OAQYLSRUSA-N	LBUXRSIZBJQCAB	O=C(O)C(Cc1ccccc1)NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O	O=C(O)[C@@H](Cc1ccccc1)NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O	SCHEMBL13780720	SCHEMBL13780720;2-{[(7-HYDROXY-2-OXO-4-PHENYL-2H-CHROMEN-8-YL)METHYL]AMINO}-3-PHENYLPROPANOIC ACID;EiM07-16752;AKOS016402589;rac-(2R)-2-[(7-hydroxy-2-oxo-4-phenyl-chromen-8-yl)methylamino]-3-phenyl-propanoic acid	415.141973	3.4707200000000022	positive	otavapep	pluskal_iocb_peptide_Peptide01_C5_id
IPHKFUFWTCLZCS-INIZCTEOSA-N	IPHKFUFWTCLZCS	COc1c(OC)c2c(cc1)[nH]c(C(=O)NC(C(=O)O)c1ccccc1)c2	COc1c(OC)c2c(cc1)[nH]c(C(=O)N[C@H](C(=O)O)c1ccccc1)c2	AKOS016383063	AKOS016383063;2-[(4,5-DIMETHOXY-1H-INDOL-2-YL)FORMAMIDO]-2-PHENYLACETIC ACID;rac-(2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenyl-acetic acid	354.121572	1.2781399999999996	missing	otavapep	pluskal_iocb_peptide_Peptide01_C5_id
KJQUCLVJDOBQBM-IBGZPJMESA-N	KJQUCLVJDOBQBM	O=C(NC(Cc1ccccc1)C(=O)Nc1cc2c(cc1)OCCO2)c1cnccc1	O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cc2c(cc1)OCCO2)c1cnccc1	STL226745	STL226745;AKOS016400045;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-Nalpha-(pyridin-3-ylcarbonyl)-L-phenylalaninamide;N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-PHENYL-2-[(PYRIDIN-3-YL)FORMAMIDO]PROPANAMIDE;N-[rac-(1S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-ethyl]pyridine-3-carboxamide	403.153206	1.4177499999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_C5_id
UHJIQQFSVMCYGN-FQEVSTJZSA-N	UHJIQQFSVMCYGN	COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2cnccc2)cc1	COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)cc1	STL226742	STL226742;AKOS016385406;N-(4-methoxyphenyl)-Nalpha-(pyridin-3-ylcarbonyl)-L-phenylalaninamide;N-[rac-(1S)-1-benzyl-2-(4-methoxyanilino)-2-oxo-ethyl]pyridine-3-carboxamide	375.158292	2.11756	both	otavapep	pluskal_iocb_peptide_Peptide01_C6_id
LNGZPANXRWBGBC-QFIPXVFZSA-N	LNGZPANXRWBGBC	O=C(O)CCCNC(=O)C(Cc1ccccc1)NC(=O)COc1cc2c(cc1)c1c(CCC1)c(=O)o2	O=C(O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cc2c(cc1)c1c(CCC1)c(=O)o2	AKOS016402309	AKOS016402309;4-{2-[2-({4-OXO-1H,2H,3H,4H-CYCLOPENTA[C]CHROMEN-7-YL}OXY)ACETAMIDO]-3-PHENYLPROPANAMIDO}BUTANOIC ACID;4-[[rac-(2S)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]-3-phenyl-propanoyl]amino]butanoic acid	492.189651	2.2139299999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_C6_id
IWFKXMXHKHTPHT-INIZCTEOSA-N	IWFKXMXHKHTPHT	COc1c2cc(C(=O)NC(C(=O)O)c3ccccc3)[nH]c2c(OC)cc1	COc1c2cc(C(=O)N[C@H](C(=O)O)c3ccccc3)[nH]c2c(OC)cc1	956951-92-1	956951-92-1;(2S)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-2-phenylacetic acid;(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid;MFCD08741989;AKOS004937080;NS-05665;EN300-303288;(2S)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-2-phenylaceticacid;{[(4,7-DIMETHOXY-1H-INDOL-2-YL)CARBONYL]AMINO}(PHENYL)ACETIC ACID;rac-(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenyl-acetic acid	354.121572	1.2781399999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_C6_id
OSFQLVRGTUHKTM-ZDUSSCGKSA-N	OSFQLVRGTUHKTM	COc1noc(CCC(=O)NC(Cc2ccccc2)C(=O)O)c1	COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1	AKOS027472136	AKOS027472136;N-[3-(3-methoxy-1,2-oxazol-5-yl)propanoyl]-L-phenylalanine;rac-(2S)-2-[3-(3-methoxyisoxazol-5-yl)propanoylamino]-3-phenyl-propanoic acid	318.121572	0.8560699999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_C6_id
ASGVKQSOPLTQFE-UHFFFAOYSA-N	ASGVKQSOPLTQFE	O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1	O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1	1-{4-[(7-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl}-2-(1H-indol-3-yl)ethanone	1-{4-[(7-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl}-2-(1H-indol-3-yl)ethanone;1010919-72-8;AKOS005569006;1-[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone	459.076803	1.41354	both	otavapep	pluskal_iocb_peptide_Peptide01_C6_id
PPUWALAZWVFAIK-LBPRGKRZSA-N	PPUWALAZWVFAIK	CSCCC(NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O	CSCC[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O	AKOS025146051	AKOS025146051;(2S)-2-{[(1-METHYL-1H-INDOL-5-YL)CARBONYL]AMINO}-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[(1-methylindole-5-carbonyl)amino]-4-methylsulfanyl-butanoic acid	306.103813	1.63127	both	otavapep	pluskal_iocb_peptide_Peptide01_C6_id
PIFDTDZOSWFTGB-SFHVURJKSA-N	PIFDTDZOSWFTGB	CCc1cc2c(cc1OCC(=O)NC(Cc1ccccc1)C(=O)O)oc(=O)cc2C	CCc1cc2c(cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)oc(=O)cc2C	2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid	2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid;EiM07-30146;STK921507;AKOS004938194;N-{[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-phenylalanine;rac-(2S)-2-[[2-(6-ethyl-4-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-phenyl-propanoic acid	409.152537	2.69965	both	otavapep	pluskal_iocb_peptide_Peptide01_C6_id
VCTROFHGLUIWFW-NRFANRHFSA-N	VCTROFHGLUIWFW	CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)NC(Cc3ccccc3)C(=O)O)cc1)O2	CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2	AKOS005534969	AKOS005534969;2-(2-{1'-ACETYL-4-OXO-3,4-DIHYDROSPIRO[1-BENZOPYRAN-2,4'-PIPERIDIN]-7-YLOXY}ACETAMIDO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(1'-acetyl-4-oxo-spiro[chromane-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-phenyl-propanoic acid	480.189651	1.1895600000000015	both	otavapep	pluskal_iocb_peptide_Peptide01_C6_id
RGHVFRATSNVCPV-CQSZACIVSA-N	RGHVFRATSNVCPV	CC(=O)c1cn(CC(=O)NC(CCCNC(N)=O)C(=O)O)c2ccccc12	CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12	AKOS016375007	AKOS016375007;N~2~-[(3-ACETYL-1H-INDOL-1-YL)ACETYL]-N~5~-(AMINOCARBONYL)-D-ORNITHINE;rac-(2R)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-5-ureido-pentanoic acid	374.15902	0.3786700000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_C7_id
IRHLQQBQJGAJBH-LBPRGKRZSA-N	IRHLQQBQJGAJBH	CSCCC(NC(=O)c1cc2c(cc1)ccn2C)C(=O)O	CSCC[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O	EiM08-36790	EiM08-36790;AKOS025146046;(2S)-2-{[(1-METHYL-1H-INDOL-6-YL)CARBONYL]AMINO}-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[(1-methylindole-6-carbonyl)amino]-4-methylsulfanyl-butanoic acid	306.103813	1.6312699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_C7_id
YXRAVEAJFXDDQO-SFHVURJKSA-N	YXRAVEAJFXDDQO	COC(=O)C(Cc1ccccc1)NC(=O)c1c2c(C)nn(C)c2nc(C(C)C)c1	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)nn(C)c2nc(C(C)C)c1	EiM08-20278	EiM08-20278;AKOS016387622;METHYL 2-{[1,3-DIMETHYL-6-(PROPAN-2-YL)-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL]FORMAMIDO}-3-PHENYLPROPANOATE;methyl rac-(2S)-2-[(6-isopropyl-1,3-dimethyl-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]-3-phenyl-propanoate	394.200491	2.26696	positive	otavapep	pluskal_iocb_peptide_Peptide01_C7_id
INZXKYDTYNIFAO-UHFFFAOYSA-N	INZXKYDTYNIFAO	COc1cc2c(cc1)[nH]cc2CCNC(=O)CC1(n2cccc2)CCOCC1	COc1cc2c(cc1)[nH]cc2CCNC(=O)CC1(n2cccc2)CCOCC1	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[4-(1H-pyrrol-1-yl)tetrahydro-2H-pyran-4-yl]acetamide	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[4-(1H-pyrrol-1-yl)tetrahydro-2H-pyran-4-yl]acetamide;1676083-43-4;EiM08-37347;AKOS027474182;N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]-2-[4-(1H-PYRROL-1-YL)OXAN-4-YL]ACETAMIDE;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-pyrrol-1-yltetrahydropyran-4-yl)acetamide	381.205242	2.287159999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_C7_id
SIZLWKXRZGPBFG-BHWOMJMDSA-N	SIZLWKXRZGPBFG	O=C(NC(CO)Cc1ccccc1)C(c1ccccc1)n1cnnn1	O=C(N[C@H](CO)Cc1ccccc1)C(c1ccccc1)n1cnnn1	AKOS027474768	AKOS027474768;2-phenyl-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]-2-(tetrazol-1-yl)acetamide	337.153875	0.8728799999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_C7_id
PMYKMOSLSQSYOI-ZDUSSCGKSA-N	PMYKMOSLSQSYOI	CC(=O)Nc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1	CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1	(S)-2-(4-acetamidophenylsulfonamido)-4-methylpentanoic acid	(S)-2-(4-acetamidophenylsulfonamido)-4-methylpentanoic acid;64527-19-1;((4-Acetamidophenyl)sulfonyl)-L-leucine;N-{[4-(acetylamino)phenyl]sulfonyl}-L-leucine;N-[[4-(Acetylamino)phenyl]sulfonyl]-L-leucine;SCHEMBL9603327;DTXSID001253216;(2S)-2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid;BBL029569;STK921013;AKOS015955399;VS-09306;CS-0317421;2-(4-Acetylamino-benzenesulfonylamino)-4-methyl-pentanoic acid;2-(4-ACETAMIDOBENZENESULFONAMIDO)-4-METHYLPENTANOIC ACID;(2S)-2-(4-ACETAMIDOBENZENESULFONAMIDO)-4-METHYLPENTANOIC ACID;rac-(2S)-2-[(4-acetamidophenyl)sulfonylamino]-4-methyl-pentanoic acid	328.109293	0.9339799999999996	negative	otavapep	pluskal_iocb_peptide_Peptide01_C7_id
VEJKNVHUQDRQAO-UHFFFAOYSA-N	VEJKNVHUQDRQAO	COc1cc2c(cc1)[nH]cc2CCNC(=O)CC1(Cn2cnnn2)CCCCC1	COc1cc2c(cc1)[nH]cc2CCNC(=O)CC1(Cn2cnnn2)CCCCC1	1401572-78-8	1401572-78-8;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[1-(1H-1,2,3,4-tetraazol-1-ylmethyl)cyclohexyl]acetamide;EiM08-27221;AKOS016384016;N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]-2-{1-[(1H-1,2,3,4-TETRAZOL-1-YL)METHYL]CYCLOHEXYL}ACETAMIDE;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[1-(tetrazol-1-ylmethyl)cyclohexyl]acetamide	396.227374	1.9169599999999989	negative	otavapep	pluskal_iocb_peptide_Peptide01_C7_id
ZOHHKWZQGBBIOZ-UHFFFAOYSA-N	ZOHHKWZQGBBIOZ	COc1cc2c(cc1)[nH]cc2CCNC(=O)c1c(-n2cnnn2)cc(Cl)cc1	COc1cc2c(cc1)[nH]cc2CCNC(=O)c1c(-n2cnnn2)cc(Cl)cc1	1324059-81-5	1324059-81-5;4-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(1H-1,2,3,4-tetraazol-1-yl)benzamide;EiM08-24743;AKOS024460194;4-CHLORO-N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]-2-(1H-1,2,3,4-TETRAZOL-1-YL)BENZAMIDE;4-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)benzamide	396.110151	1.5878399999999993	missing	otavapep	pluskal_iocb_peptide_Peptide01_C7_id
XESQVFRIQGMTRT-UHFFFAOYSA-N	XESQVFRIQGMTRT	O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	AKOS025258149	AKOS025258149;N-[4-[[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]amino]-4-oxo-butyl]pyrazine-2-carboxamide	428.196074	2.370549999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_C8_id
LEHFGVYQOHNISM-INIZCTEOSA-N	LEHFGVYQOHNISM	Cn1ccc2c1ccc(C(=O)NC(Cc1ccccc1)C(=O)O)c2	Cn1ccc2c1ccc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2	EiM08-36796	EiM08-36796;AKOS025146052;(2S)-2-{[(1-METHYL-1H-INDOL-5-YL)CARBONYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[(1-methylindole-5-carbonyl)amino]-3-phenyl-propanoic acid	322.131742	2.06616	both	otavapep	pluskal_iocb_peptide_Peptide01_C8_id
ZBHIZRSGHJAJIS-LJQANCHMSA-N	ZBHIZRSGHJAJIS	NC(=O)NCCCC(NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	EiM08-11065	EiM08-11065;AKOS005671915;N~5~-(AMINOCARBONYL)-N~2~-{[5-(BENZYLOXY)-1H-INDOL-1-YL]ACETYL}-D-ORNITHINE;rac-(2R)-2-[[2-(5-benzyloxyindol-1-yl)acetyl]amino]-5-ureido-pentanoic acid	438.19032	1.2926600000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_C8_id
VYQNTJFGSUUQQE-IBGZPJMESA-N	VYQNTJFGSUUQQE	COc1c(Cl)cc(NC(=O)C(Cc2ccccc2)NC(=O)c2cnccc2)cc1	COc1c(Cl)cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)cc1	STL226743	STL226743;AKOS016385883;N-(3-CHLORO-4-METHOXYPHENYL)-3-PHENYL-2-[(PYRIDIN-3-YL)FORMAMIDO]PROPANAMIDE;N-(3-chloro-4-methoxyphenyl)-Nalpha-(pyridin-3-ylcarbonyl)-L-phenylalaninamide;N-[rac-(1S)-1-benzyl-2-(3-chloro-4-methoxy-anilino)-2-oxo-ethyl]pyridine-3-carboxamide	409.119319	2.7709600000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_C8_id
FLAGBUIORFXPCJ-UHFFFAOYSA-N	FLAGBUIORFXPCJ	Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1	Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1	AKOS025260490	AKOS025260490;AO-022/43513434;2-((4,6-dimethylpyrimidin-2-yl)amino)-N-(1H-indol-4-yl)-3-phenylpropanamide;2-[(4,6-dimethyl-2-pyrimidinyl)amino]-N-(1H-indol-4-yl)-3-phenylpropanamide;2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(1H-indol-4-yl)-3-phenyl-propanamide	385.19026	2.8828700000000005	positive	otavapep	pluskal_iocb_peptide_Peptide01_C8_id
YYKPIROMFSWCPG-UHFFFAOYSA-N	YYKPIROMFSWCPG	O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2	O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2	AKOS027473228	AKOS027473228;AKOS037500690;N-[2-(5-benzyloxy-1H-indol-3-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide	482.195405	2.11083	both	otavapep	pluskal_iocb_peptide_Peptide01_C8_id
FNFQCEGHMNKYIA-OAQYLSRUSA-N	FNFQCEGHMNKYIA	O=C(COc1cc2c(cc1)c1c(CCC1)c(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(COc1cc2c(cc1)c1c(CCC1)c(=O)o2)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	Oprea1_322231	Oprea1_322231;EiM07-17140;AKOS004937452;(2R)-3-(1H-INDOL-3-YL)-2-({2-[(4-OXO-1,2,3,4-TETRAHYDROCYCLOPENTA[C]CHROMEN-7-YL)OXY]ACETYL}AMINO)PROPANOIC ACID;rac-(2R)-3-(1H-indol-3-yl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]propanoic acid	446.147786	2.37041	both	otavapep	pluskal_iocb_peptide_Peptide01_C8_id
YYNKCDVIQHWDQX-IBGZPJMESA-N	YYNKCDVIQHWDQX	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12	STL465361	STL465361;AKOS016382730;methyl N-[(2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-L-tryptophanate;METHYL 3-(1H-INDOL-3-YL)-2-[(2-OXO-1,2-DIHYDROQUINOLIN-4-YL)FORMAMIDO]PROPANOATE;methyl rac-(2S)-3-(1H-indol-3-yl)-2-[(2-oxo-1H-quinoline-4-carbonyl)amino]propanoate	389.137556	2.4571300000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_C8_id
WDHILXRWGHJHIY-ZFWWWQNUSA-N	WDHILXRWGHJHIY	CC(C)CC(NC(=O)N1c2ccccc2NC(=O)C1C(C)C)C(=O)O	CC(C)C[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O	AKOS004937465	AKOS004937465;rac-(2S)-4-methyl-2-[[rac-(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid	347.184506	1.9173800000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_C9_id
NGMSBFQKCUYDBF-XVAXZDLZSA-N	NGMSBFQKCUYDBF	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)N2CCOCC2)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1	CHEMBL4949695	CHEMBL4949695;AKOS024459953;4-isopropyl-N-[rac-(1R)-1-benzyl-2-morpholino-2-oxo-ethyl]cyclohexanecarboxamide	386.256943	2.9803900000000008	positive	otavapep	pluskal_iocb_peptide_Peptide01_C9_id
POKVVKOWYGTVKQ-UHFFFAOYSA-N	POKVVKOWYGTVKQ	CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1	CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1	1224156-95-9	1224156-95-9;2-[acetyl(tetrahydro-2-furanylmethyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide;EiM08-15463;AKOS005665882;N-[2-(1H-IMIDAZOL-4-YL)ETHYL]-4-METHYL-2-{N-[(OXOLAN-2-YL)METHYL]ACETAMIDO}-1,3-THIAZOLE-5-CARBOXAMIDE;2-[acetyl(tetrahydrofuran-2-ylmethyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-thiazole-5-carboxamide	377.152161	1.1342800000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_C9_id
PXSXQABEBGBSFL-UHFFFAOYSA-N	PXSXQABEBGBSFL	CCn1cc(C(=O)NC(C)Cc2c[nH]c3ccccc23)c(=O)c2c1nc(C)cc2	CCn1cc(C(=O)NC(C)Cc2c[nH]c3ccccc23)c(=O)c2c1nc(C)cc2	1010898-24-4	1010898-24-4;1-ethyl-N~3~-[2-(1H-indol-3-yl)-1-methylethyl]-7-methyl-4-oxo-1,4-dihydro[1,8]naphthyridine-3-carboxamide;EiM08-00127;AKOS005565491;1-ethyl-N-[1-(1H-indol-3-yl)propan-2-yl]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide;1-ethyl-N-[2-(1H-indol-3-yl)-1-methyl-ethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide	388.189926	3.4460400000000018	positive	otavapep	pluskal_iocb_peptide_Peptide01_C9_id
AZGRIGAFRKZOIP-MRXNPFEDSA-N	AZGRIGAFRKZOIP	CC(C)CC(NCc1c2oc(=O)c3ccccc3c2ccc1O)C(=O)O	CC(C)C[C@@H](NCc1c2oc(=O)c3ccccc3c2ccc1O)C(=O)O	EiM07-28724	EiM07-28724;AKOS016376013;rac-(2R)-2-[(3-hydroxy-6-oxo-benzo[c]chromen-4-yl)methylamino]-4-methyl-pentanoic acid	355.141973	2.7666300000000006	positive	otavapep	pluskal_iocb_peptide_Peptide01_C9_id
CQLMJGQSWBCFAE-FQEVSTJZSA-N	CQLMJGQSWBCFAE	COc1ccc(C2(CNC(=O)NC(Cc3ccccc3)C(=O)O)CCOCC2)cc1	COc1ccc(C2(CNC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CCOCC2)cc1	AKOS004937302	AKOS004937302;(2S)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoylamino]-3-phenylpropanoic acid;N-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}carbamoyl)-L-phenylalanine;(2S)-2-{[({[4-(4-METHOXYPHENYL)TETRAHYDRO-2H-PYRAN-4-YL]METHYL}AMINO)CARBONYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[4-(4-methoxyphenyl)tetrahydropyran-4-yl]methylcarbamoylamino]-3-phenyl-propanoic acid	412.199822	2.166669999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_C9_id
MJDHJHINLBEOML-KRWDZBQOSA-N	MJDHJHINLBEOML	COc1c2c(ccc1)ccn2CCC(=O)NC(Cc1ccccc1)C(=O)O	COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	EiM08-13459	EiM08-13459;AKOS016386019;(2S)-2-{[3-(7-METHOXY-1H-INDOL-1-YL)PROPANOYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-phenyl-propanoic acid	366.157957	1.90656	both	otavapep	pluskal_iocb_peptide_Peptide01_C9_id
LMTBHHZPNWMKCJ-QGZVFWFLSA-N	LMTBHHZPNWMKCJ	Cc1c(CC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2	Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2	AKOS016379144	AKOS016379144;2-[2-(7-HYDROXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]-3-PHENYLPROPANOIC ACID;rac-(2R)-2-[[2-(7-hydroxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]-3-phenyl-propanoic acid	381.121237	2.00655	both	otavapep	pluskal_iocb_peptide_Peptide01_C9_id
DMBKPDOAQVGTST-LBPRGKRZSA-N	DMBKPDOAQVGTST	CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)O	Boc-Ser(Bzl)-OH	Boc-Ser(Bzl)-OH;23680-31-1;N-Boc-O-benzyl-L-serine;Boc-O-benzyl-L-serine;(S)-3-(Benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid;N-((1,1-Dimethylethoxy)carbonyl)-O-(phenylmethyl)-L-serine;N-tert-Butoxycarbonyl-O-benzyl-L-serine;o-benzyl-n-(tert-butoxycarbonyl)-l-serine;N-(tert-Butoxycarbonyl)-O-benzyl-L-serine;N-t-Butoxycarbonyl-O-benzyl-L-serine;L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-;O-Benzyl-N-tert-butyloxycarbonylserine;Alanine, 3-(benzyloxy)-N-carboxy-, N-tert-butyl ester, L-;Boc-Ser(Bzl);(S)-3-(benzyloxy)-2-(tert-butoxycarbonylamino)propanoic acid;L-Serine, N-((1,1-dimethylethoxy)carbonyl)-O-(phenylmethyl)-;o-Benzyl-N-(tert-butoxycarbonyl)serine;MFCD00066063;BocSer(Bzl);BocSer(OBzl);Boc-O-Benzylserine;EINECS 245-820-1;N-alpha-tert-BOC-o-benzyl-L-serine;Boc-Ser(OBn);Boc-Ser(Bn)-OH;NSC 334364;N-(tert-butoxycarbonyl)-O-benzylserine;N-BOC-O-benzylserine;O-benzyl Boc-L-serine;BOC-O-benzyl L-serine;(O-benzyl) Boc Serine;Boc-L-Ser(OBzl)-OH;SCHEMBL17051;Boc-Ser(OCH2C6H5)-OH;N-BOC-(O-benzyl)-L-serine;CHEMBL4958658;DTXSID70885240;(2S)-3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]propanoic acid;(2S)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid;STL466181;t-butyloxycarbonyl-O-benzyl-L-serine;AKOS005175154;AKOS015924244;CS-W004063;HY-W004063;N-t-butyloxycarbonyl-O-benzyl-L-serine;N-(t-butoxycarbonyl)-O-benzyl-L-serine;N-tert-butoxycarbonyl O-benzyl L-serine;O-benzyl-N-(t-butoxycarbonyl)-L-serine;AC-12300;AC-17187;AS-12200;Boc-Ser(Bzl)-OH, >=99.0% (T);N-tert-butyloxycarbonyl-O-benzyl-L-serine;Nalpha-t-butoxycarbonyl-O-benzyl-L-serine;o-Benzyl-N-(tert-butoxycarbonyl)serine #;PD196416;N-(t-butoxycarbonyl)-O-benzyl-(L)-serine;N-tert.-butyloxycarbonyl-o-benzyl-l-serine;Nalpha -t-butoxycarbonyl-O-benzyl-L-serine;AM20040529;B1629;N-(tert-Butyloxycarbonyl)-O-Benzyl-L-Serine;N-alpha-t-Butyloxycarbonyl-O-benzyl-L-serine;EN300-302730;M06197;J-300236;Q-101720;(S)-3-benzyloxy-2-tertbutoxycarbonylaminopropionic acid;(S)-3-benzyloxy-2-(tert butoxycarbonylamino)propionic acid;(2S)-3-Benzyloxy-2-(tert-butoxycarbonylamino)propionic acid;D-Serine,N-(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-;(S)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino) propanoic acid;rac-(2S)-3-benzyloxy-2-(tert-butoxycarbonylamino)propanoic acid	295.141973	2.12639	missing	otavapep	pluskal_iocb_peptide_Peptide01_C10_id
QMWGEVFQWZNSTP-UHFFFAOYSA-N	QMWGEVFQWZNSTP	O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1	O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1	STL424926	STL424926;AKOS025259880;N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-5-(pyridin-2-yl)-1H-pyrazole-3-carboxamide;N-[1-(1H-1,3-BENZIMIDAZOL-2-YL)-2-PHENYLETHYL]-5-(2-PYRIDYL)-1H-PYRAZOLE-3-CARBOXAMIDE;N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-5-(2-pyridyl)-1H-pyrazole-3-carboxamide	408.169859	3.0892300000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_C10_id
GVIAIERXTZLYCE-FQEVSTJZSA-N	GVIAIERXTZLYCE	Cc1c(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(-c2ccc(Cl)cc2)n[nH]1	Cc1c(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(-c2ccc(Cl)cc2)n[nH]1	AKOS027472940	AKOS027472940;(2S)-2-({2-[3-(4-CHLOROPHENYL)-5-METHYL-1H-PYRAZOL-4-YL]ACETYL}AMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	436.130218	2.9018500000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_C10_id
IXQHPAYCHWBNKN-NRFANRHFSA-N	IXQHPAYCHWBNKN	CCCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2C	CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2C	EiM07-16912	EiM07-16912;AKOS016390237;3-(1H-INDOL-3-YL)-2-{2-[(8-METHYL-2-OXO-4-PROPYL-2H-CHROMEN-7-YL)OXY]ACETAMIDO}PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(8-methyl-2-oxo-4-propyl-chromen-7-yl)oxyacetyl]amino]propanoic acid	462.179087	3.1426300000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_C10_id
STRDELBOLPUUFN-UHFFFAOYSA-N	STRDELBOLPUUFN	COc1ccc(Nc2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1	COc1ccc(Nc2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1	897620-65-4	897620-65-4;N-(4-methoxyphenyl)-4-(morpholin-4-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-amine;CHEMBL5012165;SCHEMBL10143801;AKOS024254441;CCG-307571;F2090-0857;N-(4-methoxyphenyl)-4-morpholino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-methoxyphenyl)-4-morpholino-1-phenyl-pyrazolo[3,4-d]pyrimidin-6-amine	402.180424	1.18163	positive	otavapep	pluskal_iocb_peptide_Peptide01_C10_id
ZVZYXODMIYOIQV-AWEZNQCLSA-N	ZVZYXODMIYOIQV	COc1c(OC)cc2CN(C(=O)NC(CC(C)C)C(=O)O)CCc2c1	COc1c(OC)cc2CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CCc2c1	N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-L-leucine	N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-L-leucine;STL458117;AKOS004937269;(2S)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoic acid;rac-(2S)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methyl-pentanoic acid	350.184172	1.23656	both	otavapep	pluskal_iocb_peptide_Peptide01_C10_id
BNLMCNZEKQFLNJ-AWEZNQCLSA-N	BNLMCNZEKQFLNJ	CSCCC(NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O	CSCC[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O	N-[(2-methyl-1H-indol-3-yl)acetyl]-L-methionine	N-[(2-methyl-1H-indol-3-yl)acetyl]-L-methionine;AKOS004937060;rac-(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylsulfanyl-butanoic acid	320.119463	1.80348	both	otavapep	pluskal_iocb_peptide_Peptide01_C10_id
SWTWSENUBBDRMU-UHFFFAOYSA-N	SWTWSENUBBDRMU	COC(=O)c1cc(NC(=O)c2c(C)oc3c2cc(OCc2ccccc2)cc3)c(C(=O)OC)cc1	COC(=O)c1cc(NC(=O)c2c(C)oc3c2cc(OCc2ccccc2)cc3)c(C(=O)OC)cc1	HMS3478K04	HMS3478K04;AKOS002292187;1,4-DIMETHYL 2-[5-(BENZYLOXY)-2-METHYL-1-BENZOFURAN-3-AMIDO]BENZENE-1,4-DICARBOXYLATE;dimethyl 2-[(5-benzyloxy-2-methyl-benzofuran-3-carbonyl)amino]benzene-1,4-dicarboxylate	473.147452	3.600730000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_C10_id
GFGJOTVYQZRVEJ-UHFFFAOYSA-N	GFGJOTVYQZRVEJ	Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2ccncc2)n1	Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2ccncc2)n1	1630823-35-6	1630823-35-6;2-[(4,6-dimethyl-2-pyrimidinyl)amino]-3-phenyl-N-[2-(4-pyridyl)ethyl]propanamide;EiM08-37977;AKOS025258961;2-[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]-3-PHENYL-N-[2-(PYRIDIN-4-YL)ETHYL]PROPANAMIDE;2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenyl-N-[2-(4-pyridyl)ethyl]propanamide	375.20591	2.27109	both	otavapep	pluskal_iocb_peptide_Peptide01_C11_id
HHVJPFMSIOVVQZ-UHFFFAOYSA-N	HHVJPFMSIOVVQZ	CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O	CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O	2-{[3-(1H-indol-3-yl)propanoyl]amino}butanoic acid	2-{[3-(1H-indol-3-yl)propanoyl]amino}butanoic acid;1009553-00-7;STK717293;AKOS004937061;2-[3-(1H-INDOL-3-YL)PROPANAMIDO]BUTANOIC ACID;2-[3-(1H-indol-3-yl)propanoylamino]butanoic acid	274.131742	1.5967699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_C11_id
KZTDBJAFXAVOEO-UHFFFAOYSA-N	KZTDBJAFXAVOEO	CC1CC(C)CN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)C1	CC1CC(C)CN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)C1	HMS1639L21	HMS1639L21;AKOS001548985;AKOS016319024;CCG-170397;6-(3,5-dimethylpiperidin-1-yl)-1-methyl-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;6-(3,5-dimethyl-1-piperidyl)-1-methyl-N-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine	336.206245	2.01895	positive	otavapep	pluskal_iocb_peptide_Peptide01_C11_id
BXWXZJYUVKDFPR-SFHVURJKSA-N	BXWXZJYUVKDFPR	O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12	O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12	AKOS027473887	AKOS027473887;2-(2-pyridyl)-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]quinoline-4-carboxamide	383.163377	2.71234	both	otavapep	pluskal_iocb_peptide_Peptide01_C11_id
HLTYOSXGJALPLI-JDMGRSRBSA-N	HLTYOSXGJALPLI	CC(Oc1cc2c(cc1)c1c(CCC1)c(=O)o2)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	CC(Oc1cc2c(cc1)c1c(CCC1)c(=O)o2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	EiM07-17155	EiM07-17155;STK921385;AKOS016376812;N-{2-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoyl}-L-tryptophan;3-(1H-INDOL-3-YL)-2-[2-({4-OXO-1H,2H,3H,4H-CYCLOPENTA[C]CHROMEN-7-YL}OXY)PROPANAMIDO]PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid	460.163436	2.75891	both	otavapep	pluskal_iocb_peptide_Peptide01_C11_id
VSZBNWQABZFXBX-UHFFFAOYSA-N	VSZBNWQABZFXBX	COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1	COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1	AKOS005590717	AKOS005590717;CCG-313815;N-(4-methoxyphenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-6-amine	415.212058	1.0288300000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_C11_id
OOLVASFBVSRBNH-MHTVFEQDSA-N	OOLVASFBVSRBNH	O=C(CC1CCS(=O)(=O)C1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS027472506	AKOS027472506;Z756449960;(2S)-2-[2-(11-DIOXO-1LAMBDA6-THIOLAN-3-YL)ACETAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	364.109293	0.6214700000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_C11_id
KQOMEJCJSYLTBW-HNNXBMFYSA-N	KQOMEJCJSYLTBW	O=C(NC(C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1	O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1	STL303503	STL303503;AKOS016402221;(2S)-[(1H-indol-2-ylcarbonyl)amino](phenyl)ethanoic acid;rac-(2S)-2-(1H-indole-2-carbonylamino)-2-phenyl-acetic acid	294.100442	2.18576	both	otavapep	pluskal_iocb_peptide_Peptide01_C11_id
BPHFUHVTKQHTAX-UHFFFAOYSA-N	BPHFUHVTKQHTAX	COc1cc(Nc2nc3nccnc3c(NCc3ccccc3)n2)cc(OC)c1OC	COc1cc(Nc2nc3nccnc3c(NCc3ccccc3)n2)cc(OC)c1OC	{4-[benzylamino]pteridin-2-yl}(3,4,5-trimethoxyphenyl)amine	{4-[benzylamino]pteridin-2-yl}(3,4,5-trimethoxyphenyl)amine;1144497-38-0;STK653053;STL309829;AKOS002337637;AKOS022114626;CCG-305604;Z1013695848;N4-benzyl-N2-(3,4,5-trimethoxyphenyl)pteridine-2,4-diamine;N~4~-benzyl-N~2~-(3,4,5-trimethoxyphenyl)pteridine-2,4-diamine;(2Z)-N-benzyl-2-[(3,4,5-trimethoxyphenyl)imino]-1,2-dihydropteridin-4-amine	418.175339	0.78911	positive	otavapep	pluskal_iocb_peptide_Peptide01_C12_id
GFQBYYGAPDAZKA-ZDUSSCGKSA-N	GFQBYYGAPDAZKA	CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O	CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O	AKOS010399590	AKOS010399590;2-[(1H-INDOL-2-YL)FORMAMIDO]-4-METHYLPENTANOIC ACID;rac-(2S)-2-(1H-indole-2-carbonylamino)-4-methyl-pentanoic acid	274.131742	1.91387	both	otavapep	pluskal_iocb_peptide_Peptide01_C12_id
OGVIIIBTINXGHG-UGFHNGPFSA-N	OGVIIIBTINXGHG	CCC(C)C(NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	EiM07-17671	EiM07-17671;STL461263;AKOS016376522;N-[(2S)-2-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-3-methylbutanoyl]-L-isoleucine;rac-(2S,3R)-3-methyl-2-[[rac-(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methyl-butanoyl]amino]pentanoic acid	375.179421	2.8737600000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_C12_id
QKUUEZGMKRKEON-UHFFFAOYSA-N	QKUUEZGMKRKEON	COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1	COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1	AKOS027473376	AKOS027473376;methyl 2-[[2-(benzyloxycarbonylamino)-4-methylsulfanyl-butanoyl]amino]propanoate	368.140593	1.6574899999999988	positive	otavapep	pluskal_iocb_peptide_Peptide01_C12_id
DDVBTUDDYVURFL-FXMQYSIJSA-N	DDVBTUDDYVURFL	Cc1cc2c(c(OC(C)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c1)c1c(CCC1)c(=O)o2	Cc1cc2c(c(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c1)c1c(CCC1)c(=O)o2	EiM07-17202	EiM07-17202;AKOS016391140;3-(1H-INDOL-3-YL)-2-[2-({7-METHYL-4-OXO-1H,2H,3H,4H-CYCLOPENTA[C]CHROMEN-9-YL}OXY)PROPANAMIDO]PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]propanoic acid	474.179087	3.012620000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C12_id
WNSZRLFJPMFMRV-NRFANRHFSA-N	WNSZRLFJPMFMRV	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)NC(CC(C)C)C(=O)O)c2	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)c2	EiM07-17096	EiM07-17096;N-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-leucine;AKOS004937607;rac-(2S)-2-[[2-(3-benzyl-4-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-4-methyl-pentanoic acid	437.183838	3.531450000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_C12_id
KNHMEPIOZGNWKQ-LYKKTTPLSA-N	KNHMEPIOZGNWKQ	O=C(NC(CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1	O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1	AKOS027474764	AKOS027474764;N-[(2S)-1-HYDROXY-3-PHENYLPROPAN-2-YL]-1-(1H-INDAZOL-3-YL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE;1-(1H-indazol-3-yl)-5-oxo-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]pyrrolidine-3-carboxamide	378.169191	0.7718599999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_C12_id
AHEAWSJEHSANGR-VYIIXAMBSA-N	AHEAWSJEHSANGR	CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(CCC(=O)O)C(=O)O)c2C	CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C	EiM07-16994	EiM07-16994;AKOS016390286;(2S)-2-({2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}amino)pentanedioic acid;rac-(2S)-2-[2-(4-butyl-8-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]pentanedioic acid	433.173667	2.54516	both	otavapep	pluskal_iocb_peptide_Peptide01_C12_id
CTAAJJIGPCVNTE-UHFFFAOYSA-N	CTAAJJIGPCVNTE	COCCn1cc(CC(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21	COCCn1cc(CC(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21	N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyethyl)-1H-indol-3-yl]acetamide	N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyethyl)-1H-indol-3-yl]acetamide;1401586-93-3;EiM08-26868;AKOS025143805;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyethyl)indol-3-yl]acetamide	393.185255	2.843240000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C13_id
NOOHMWPNIJEMBW-MRXNPFEDSA-N	NOOHMWPNIJEMBW	C=C(C)Cc1c(C)n(CCC(=O)NC(CO)C(C)C)nc1C	C=C(C)Cc1c(C)n(CCC(=O)N[C@H](CO)C(C)C)nc1C	AKOS032419688	AKOS032419688;3-[3,5-DIMETHYL-4-(2-METHYLALLYL)-1H-PYRAZOL-1-YL]-N-[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]PROPANAMIDE;3-[3,5-dimethyl-4-(2-methylallyl)pyrazol-1-yl]-N-[1-(hydroxymethyl)-2-methyl-propyl]propanamide	307.225977	1.97761	positive	otavapep	pluskal_iocb_peptide_Peptide01_C13_id
JCUJHHAQRQYQRF-FQEVSTJZSA-N	JCUJHHAQRQYQRF	CCCCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1ccccc1)C(=O)O)c2C	CCCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C	EiM07-16975	EiM07-16975;AKOS016390306;2-{2-[(4-BUTYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(4-butyl-8-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-phenyl-propanoic acid	437.183838	3.4798500000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_C13_id
DQXJADTXIVEWRC-PPUHSXQSSA-N	DQXJADTXIVEWRC	COc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1	COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1	EiM08-08788	EiM08-08788;AKOS016383497;2-[(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)FORMAMIDO]-N-(3-METHOXYPHENYL)-3-PHENYLPROPANAMIDE;N-[rac-(1R)-1-benzyl-2-(3-methoxyanilino)-2-oxo-ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide	432.168522	1.3786499999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_C13_id
PZZULHSTTMZVJE-IBGZPJMESA-N	PZZULHSTTMZVJE	O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC(Cc1ccccc1)C(=O)O	O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O	N-[(9-oxoacridin-10(9H)-yl)acetyl]-L-phenylalanine	N-[(9-oxoacridin-10(9H)-yl)acetyl]-L-phenylalanine;AKOS005533873;rac-(2S)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]-3-phenyl-propanoic acid	400.142307	2.955140000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C13_id
IXSPMOGEDUGEAW-UHFFFAOYSA-N	IXSPMOGEDUGEAW	CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1	CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1	899942-25-7	899942-25-7;methyl 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-3-(4-butylphenyl)propanoate;methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-butylphenyl)propanoate;STL017880;AKOS002324923;AKOS016326608;VU0510822-1;F3159-0013	351.107519	2.7412600000000014	positive	otavapep	pluskal_iocb_peptide_Peptide01_C13_id
CBJUDMBHDIJUTC-NRFANRHFSA-N	CBJUDMBHDIJUTC	Cc1c2oc(=O)c3c(CCC3)c2ccc1OCC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)O	Cc1c2oc(=O)c3c(CCC3)c2ccc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O	EiM07-17364	EiM07-17364;AKOS016390333;3-{2-[2-({6-METHYL-4-OXO-1H,2H,3H,4H-CYCLOPENTA[C]CHROMEN-7-YL}OXY)ACETAMIDO]-3-PHENYLPROPANAMIDO}PROPANOIC ACID;3-[[rac-(2S)-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]-3-phenyl-propanoyl]amino]propanoic acid	492.189651	2.0775399999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_C13_id
WRMMNPNZPPOAGF-UHFFFAOYSA-N	WRMMNPNZPPOAGF	COc1ccc(Oc2cnc(N)nc2-c2c(O)cc(OCc3ccccc3)cc2)cc1	COc1ccc(Oc2cnc(N)nc2-c2c(O)cc(OCc3ccccc3)cc2)cc1	877791-16-7	877791-16-7;2-(2-amino-5-(4-methoxyphenoxy)pyrimidin-4-yl)-5-(benzyloxy)phenol;2-[2-amino-5-(4-methoxyphenoxy)pyrimidin-4-yl]-5-(benzyloxy)phenol;2-[2-amino-5-(4-methoxyphenoxy)pyrimidin-4-yl]-5-phenylmethoxyphenol;MFCD05702247;STK848695;AKOS002226369;CCG-313218;VU0616839-1;F3385-1388;2-[2-amino-5-(4-methoxyphenoxy)pyrimidin-4-yl]-5-benzyloxy-phenol	415.153206	1.6839099999999998	positive	otavapep	pluskal_iocb_peptide_Peptide01_C13_id
ZYJPUMXJBDHSIF-NSHDSACASA-N	ZYJPUMXJBDHSIF	CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O	13734-34-4	13734-34-4;Boc-Phe-OH;Boc-L-phenylalanine;N-(tert-Butoxycarbonyl)-L-phenylalanine;Boc-phenylalanine;N-Boc-L-Phenylalanine;N-t-Boc-L-phenylalanine;N-t-Butyloxycarbonyl-L-phenylalanine;(S)-2-((tert-Butoxycarbonyl)amino)-3-phenylpropanoic acid;N-tert-Butyloxycarbonyl-L-phenylalanine;L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-;MFCD00002663;NSC 111172;t-butoxycarbonyl-L-phenylalanine;(TERT-BUTOXYCARBONYL)-L-PHENYLALANINE;(S)-2-(tert-butoxycarbonylamino)-3-phenylpropanoic acid;Alanine, N-carboxy-3-phenyl-, N-tert-butyl ester, L-;(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoic acid;N-(tert-butyloxycarbonyl)-L-phenylalanine;N-(tert-Butoxycarbonyl)phenylalanine;L-Phenylalanine, N-((1,1-dimethylethoxy)carbonyl)-;N-((1,1-Dimethylethoxy)carbonyl)-N-L-phenylalanine;N-alpha-t-Boc-L-phenylalanine;N-[(1,1-Dimethylethoxy)carbonyl]-N-L-phenylalanine;BocPhe;N-tert-butoxycarbonyl-L-phenylalanine;boc-l-phenylalanin;Boc-PheOH;phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-;EINECS 237-305-5;N-Boc-Phenylalanine;BOC-L phenylalanine;Phe-NHBOC;Boc-L-phenyl-alanine;N-Boc-L-Phe;BOC-PHE;Boc-(L)-Phe-OH;N-Boc-L-phenyl alanine;(2S)-2-{[(Tert-Butoxy)Carbonyl]Amino}-3-Phenylpropanoic Acid;BOC-L-PHE-OH;N-boc-(L)-phenylalanine;Nalpha -Boc-phenylalanine;(S)-N-Boc-phenylalanine;t-butoxycarbonylphenylalanine;SCHEMBL66220;N-[-(1,1-Dimethylethoxy)-carbonyl]-D-phenylamine;N-t-butoxycarbonylphenylalanine;tert-butoxycarbonylphenylalanine;t-butyloxycarbonyl-phenylalanine;CHEMBL1222330;N-t-butyloxycarbonylphenylalanine;DTXSID90884634;N-tert-butoxycarbonylphenylalanine;(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoic acid;N-t butoxycarbonyl-L-phenylalanine;Tert-butoxycarbonyl-L-phenylalanine;CS-D1210;tert-butyloxycarbonyl-l-phenylalanine;tert.-butoxycarbonyI-L-phenylalanine;N-(t-butoxycarbonyl)-L-phenylalanine;tert.-butyoxycarbonyl-L-phenylalanine;N-(tert-Butoxycarbonyl)-phenylalanine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;AKOS015922885;N-tert-butoxycarbonyl-L-phenyl-alanine;N-tert.-butoxycarbonyl-L-phenylalanine;AC-6777;Boc-Phe-OH, >=99.0% (T);N-(t-butyloxycarbonyl)-L-phenylalanine;N-tertiarybutoxycarbonyl-L-phenylalanine;N(tert-butyloxycarbonyl)-L-phenylalanine;AC-24133;AS-12725;BP-21043;HY-79096;N-T-BUTOXYCARBONYL-L-PHENYLALANINE;N-tert-butyloxycarbonyl-(L)-phenylalanine;(S)-N-tert.-butyloxycarbonyl-phenylalanine;Nalpha -t-butyloxycarbonyl-L-phenylalanine;N-(1,1-Dimethylethoxycarbonyl)phenylalanine;2-BOC-AMINO-3-PHENYL-PROPIONIC ACID;B1332;EN300-52848;N-[(1,1-dimethylethoxy)carbonyl]phenylalanine;A20324;M03310;P19756;N-[(1,1dimethylethoxy)carbonyl]-L-phenylalanine;N-{[(1,1-dimethylethyl)oxy]carbonyl}phenylalanine;N-ALPHA-T-BUTYLOXYCARBONYL-L-PHENYLALANINE;(2s)-tert-butoxycarbonylamino-3-phenylpropanoic acid;J-300207;N-[(1,1-dimethylethoxy) carbonyl]-L-phenylalanine;(S)-2-tert-butoxycarbonylamino-3-phenylpropionic acid;N-[[(1,1-dimethylethyl)oxy]carbonyl]-L-phenylalanine;2(S)-(tert-Butoxycarbonylamino)-3-phenylpropionic acid;N-[(1,1-DIMETHYLETHOXY)CARBONYL]-L-PHENYLALANINE;Z756435854;(S)-2-TERT-BUTOXYCARBONYLAMINO-3-PHENYL-PROPIONIC ACID	265.131408	2.15229	negative	otavapep	pluskal_iocb_peptide_Peptide01_C14_id
AQFORBXCTLYIML-UHFFFAOYSA-N	AQFORBXCTLYIML	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1	AKOS002358805	AKOS002358805;AB00682578-01;2-acetamido-N-(4,5-dimethylthiazol-2-yl)-3-(1H-indol-3-yl)propanamide	356.130697	1.95398	both	otavapep	pluskal_iocb_peptide_Peptide01_C14_id
IENQXUHPUAOZMB-CVRLYYSRSA-N	IENQXUHPUAOZMB	CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1	CCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1	AKOS002303399	AKOS002303399;AKOS016323065;tert-butyl N-[rac-(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methyl-butyl]carbamate	395.167891	4.895470000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_C14_id
UHLUYXHFHFYFAV-UHFFFAOYSA-N	UHLUYXHFHFYFAV	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1	N-[2-(1H-indol-3-yl)-2-phenylethyl]furan-2-carboxamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]furan-2-carboxamide;AKOS002299502;AKOS016330200;Z29960937;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]furan-2-carboxamide	330.136828	3.7302500000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_C14_id
SDSWSVBXRBXPRL-UHFFFAOYSA-N	SDSWSVBXRBXPRL	COC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C	COC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C	BOC-DL-PHENYLALANINE METHYL ESTER	BOC-DL-PHENYLALANINE METHYL ESTER;19901-50-9;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;MFCD00076977;SCHEMBL1196457;DTXSID20396396;methyl 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate;SDSWSVBXRBXPRL-UHFFFAOYSA-N;MFCD03762814;AKOS009165362;NS-04578;SY035105;FT-0630135;FT-0699645;A13502;Methyl (tert-butoxycarbonyl)-DL-phenylalaninate;alpha-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid methyl ester;methyl 2-(tert-butoxycarbonylamino)-3-phenyl-propanoate	279.147058	2.24069	missing	otavapep	pluskal_iocb_peptide_Peptide01_C14_id
MWEWBEUOBCNDSG-VCHYOVAHSA-N	MWEWBEUOBCNDSG	CCNc1nc(NCC)nc(NN=Cc2ccc(OC)cc2)n1	CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1	MLS000779726	MLS000779726;CHEMBL3199200;AKOS001057080;SMR000419909;SR-01000035633;SR-01000035633-1;N,N'-Diethyl-6-{N'-[1-(4-methoxy-phenyl)-meth-(E)-ylidene]-hydrazino}-[1,3,5]triazine-2,4-diamine;N4,N6-diethyl-N2-[(E)-(4-methoxyphenyl)methyleneamino]-1,3,5-triazine-2,4,6-triamine	315.180758	0.53085	positive	otavapep	pluskal_iocb_peptide_Peptide01_C14_id
ZJAFKAIGJDLMDR-UHFFFAOYSA-N	ZJAFKAIGJDLMDR	Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1	Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1	AKOS002358310	AKOS002358310;6-amino-5-[(6-amino-1-benzyl-2,4-dioxo-pyrimidin-5-yl)methyl]-1-benzyl-pyrimidine-2,4-dione	446.170253	2.8579000000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_C14_id
AJIWENHJCAXTFG-UHFFFAOYSA-N	AJIWENHJCAXTFG	COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1	COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1	N4-(3-methoxyphenyl)-N2-(m-tolyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride	"""N4-(3-methoxyphenyl)-N2-(m-tolyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride"""	376.201159	1.8558499999999991	positive	otavapep	pluskal_iocb_peptide_Peptide01_C14_id
VUJZPMJBDMCTIU-UHFFFAOYSA-N	VUJZPMJBDMCTIU	COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2CCCCS2(=O)=O)cc1	COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2CCCCS2(=O)=O)cc1	AKOS003064682	AKOS003064682;5-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-benzenesulfonamide	463.123563	1.1933399999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_C15_id
UKLKRDSPHMZMAK-UHFFFAOYSA-N	UKLKRDSPHMZMAK	Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc(C)c1Cl	Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc(C)c1Cl	ChemDiv3_014798	ChemDiv3_014798;2-(2-(4-chloro-3,5-dimethylphenoxy)acetamido)-3-(1H-indol-3-yl)propanoic acid;2-[2-(4-CHLORO-3,5-DIMETHYLPHENOXY)ACETAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID;Oprea1_589877;CHEMBL494311;HMS1515A14;MFCD03011494;AKOS001694585;AKOS016050982;F3099-7136;2-[[2-(4-chloro-3,5-dimethyl-phenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	400.118985	2.5740799999999995	negative	otavapep	pluskal_iocb_peptide_Peptide01_C15_id
ZQZBALJLUSHINX-UHFFFAOYSA-N	ZQZBALJLUSHINX	O=C(NCCc1csc(-c2ccncc2)n1)C(c1ccccc1)c1ccccc1	O=C(NCCc1csc(-c2ccncc2)n1)C(c1ccccc1)c1ccccc1	AKOS005590530	AKOS005590530;2,2-diphenyl-N-(2-(2-(pyridin-4-yl)thiazol-4-yl)ethyl)acetamide;2,2-diphenyl-N-[2-[2-(4-pyridyl)thiazol-4-yl]ethyl]acetamide	399.140533	4.151750000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_C15_id
ZHBSEFGBICTVGC-UHFFFAOYSA-N	ZHBSEFGBICTVGC	O=C(O)c1c(O)ccc(Nc2nc(Nc3ccccc3)ncc2)c1	O=C(O)c1c(O)ccc(Nc2nc(Nc3ccccc3)ncc2)c1	AKOS024459037	AKOS024459037;5-[(2-anilinopyrimidin-4-yl)amino]-2-hydroxy-benzoic acid	322.10659	1.32804	negative	otavapep	pluskal_iocb_peptide_Peptide01_C15_id
GFPAMSMSSWZPFE-BHGWPJFGSA-N	GFPAMSMSSWZPFE	O=C(O)CNC(=O)CC1SC(=NN=Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O	O=C(O)CNC(=O)CC1S/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O	2-[[2-[(2E)-4-oxo-2-[(E)-(2-phenyl-1H-indol-3-yl)methylenehydrazono]thiazolidin-5-yl]acetyl]amino]acetic acid	2-[[2-[(2E)-4-oxo-2-[(E)-(2-phenyl-1H-indol-3-yl)methylenehydrazono]thiazolidin-5-yl]acetyl]amino]acetic acid	449.115775	1.48415	both	otavapep	pluskal_iocb_peptide_Peptide01_C15_id
UHSBKUPXEBIWJA-UHFFFAOYSA-N	UHSBKUPXEBIWJA	COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2	COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2	AKOS002346692	AKOS002346692;methyl 2-[[2-(adamantane-1-carbonylamino)-3-phenyl-propanoyl]amino]-3-phenyl-propanoate	488.267508	3.7213800000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_C15_id
QKVCVHLWWBFUSQ-GOTSBHOMSA-N	QKVCVHLWWBFUSQ	CC(C)(C)c1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1	CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1	MFCD09852589	MFCD09852589;AKOS002370482;rac-(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-thiolan-3-amine	474.164699	2.5911500000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_C15_id
JJQATXZAKGINBM-UHFFFAOYSA-N	JJQATXZAKGINBM	Oc1ccc(Nc2nc(N3CCc4ccccc43)ncc2F)cc1	Oc1ccc(Nc2nc(N3CCc4ccccc43)ncc2F)cc1	AKOS024459058	AKOS024459058;4-[(5-fluoro-2-indolin-1-yl-pyrimidin-4-yl)amino]phenol	322.122989	1.71954	positive	otavapep	pluskal_iocb_peptide_Peptide01_C15_id
IDVYRNFRUFPEHL-UHFFFAOYSA-N	IDVYRNFRUFPEHL	Nc1c2c3c(CCC3)sc2nc(SCc2nnc(Nc3ccccc3)s2)n1	Nc1c2c3c(CCC3)sc2nc(SCc2nnc(Nc3ccccc3)s2)n1	575468-55-2	575468-55-2;10-({[5-(phenylamino)-1,3,4-thiadiazol-2-yl]methyl}sulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-12-amine;CBKinase1_004712;CBKinase1_017112;SCHEMBL5992992;CHEMBL4537793;MFCD03847791;AKOS002180778;2-(((5-(phenylamino)-1,3,4-thiadiazol-2-yl)methyl)thio)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine;VU0049815-2;BRD-K98579150-001-01-7;F3111-1201;{5-[(4-Amino(5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophen-2-ylthio))methyl](1,3,4-thiadiazol-2-yl)}phenylamine;10-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;10-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-amine	412.059858	2.8072100000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_C16_id
CMVCKHUZAZQELZ-UHFFFAOYSA-N	CMVCKHUZAZQELZ	CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1	CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1	AKOS000536094	AKOS000536094;AKOS016323546;butyl 4-[[2-(1,3-dioxoisoindolin-2-yl)-3-phenyl-propanoyl]amino]benzoate	470.184172	3.890050000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_C16_id
GIIOHVYOXYGJNX-SFTDATJTSA-N	GIIOHVYOXYGJNX	Cc1c(F)ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)c1	Cc1c(F)ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)c1	HMS3463N18	HMS3463N18;MFCD10089181;AKOS004926374;CCG-156966;3-[(4-FLUORO-3-METHYLPHENYL)SULFONYL]-4-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}TETRAHYDRO-1H-1LAMBDA~6~-THIOPHENE-1,1-DIONE;rac-(3S,4R)-4-(4-fluoro-3-methyl-phenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-thiolan-3-amine	450.108327	1.74117	both	otavapep	pluskal_iocb_peptide_Peptide01_C16_id
PURAVYJPAHGXEY-IBGZPJMESA-N	PURAVYJPAHGXEY	O=C(NC(Cc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1)c1cnccc1	O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1)c1cnccc1	AKOS016400244	AKOS016400244;N-[rac-(1S)-2-(1H-benzimidazol-2-ylamino)-1-benzyl-2-oxo-ethyl]pyridine-3-carboxamide	385.153875	2.0192499999999995	missing	otavapep	pluskal_iocb_peptide_Peptide01_C16_id
KCBJTDNGWZJUGQ-UHFFFAOYSA-N	KCBJTDNGWZJUGQ	CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23	CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23	N-[(1-methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]tryptophan	N-[(1-methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]tryptophan;BAS 09620733;AKOS000594045;AKOS016382179;CCG-120454;AQ-390/42869016;SR-01000324195;SR-01000324195-1;3-(1H-indol-3-yl)-2-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]propanoic acid;3-(1H-indol-3-yl)-2-[(1-methyl-2-oxo-benzo[cd]indol-6-yl)sulfonylamino]propanoic acid	449.104542	1.4304199999999994	negative	otavapep	pluskal_iocb_peptide_Peptide01_C16_id
NOXANQCYEKBZRH-UHFFFAOYSA-N	NOXANQCYEKBZRH	COc1ccc(C(=O)CC(Sc2ccccc2N)c2cc(OC)c(OC)cc2)cc1	COc1ccc(C(=O)CC(Sc2ccccc2N)c2cc(OC)c(OC)cc2)cc1	Oprea1_819411	Oprea1_819411;MFCD00267962;AKOS002322482;AKOS016323506;3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one	423.150429	3.4157300000000026	positive	otavapep	pluskal_iocb_peptide_Peptide01_C16_id
RKGVXWBSCTVFBN-UHFFFAOYSA-N	RKGVXWBSCTVFBN	COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)(C)CS2(=O)=O)cc1	COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)(C)CS2(=O)=O)cc1	AKOS005577204	AKOS005577204;5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-benzenesulfonamide	491.118478	0.9659400000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_C16_id
IEOOGHVXFIFRSY-UHFFFAOYSA-N	IEOOGHVXFIFRSY	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1	Oprea1_669972	Oprea1_669972;MFCD00355629;AKOS003631041;AKOS022103671;2-[[2-(2-carboxyanilino)-6-methyl-pyrimidin-4-yl]amino]benzoic acid	364.117155	1.98205	missing	otavapep	pluskal_iocb_peptide_Peptide01_C16_id
OBPSPXVWEQDGSQ-UHFFFAOYSA-N	OBPSPXVWEQDGSQ	O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1C(F)(F)F	O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1C(F)(F)F	AKOS002217829	AKOS002217829;AKOS016054933;3-phenyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid	373.059564	2.4621700000000004	negative	otavapep	pluskal_iocb_peptide_Peptide01_C17_id
VEPPXKHXDKTZIX-UHFFFAOYSA-N	VEPPXKHXDKTZIX	CCOc1cc(NC(=O)c2cc([N+](=O)[O-])c(C)cc2)c(OCC)cc1NC(=O)c1ccccc1	CCOc1cc(NC(=O)c2cc([N+](=O)[O-])c(C)cc2)c(OCC)cc1NC(=O)c1ccccc1	AKOS002253610	AKOS002253610;N-(4-benzamido-2,5-diethoxy-phenyl)-4-methyl-3-nitro-benzamide	463.174336	2.9744400000000013	positive	otavapep	pluskal_iocb_peptide_Peptide01_C17_id
PEQMTEMWXRAERG-UHFFFAOYSA-N	PEQMTEMWXRAERG	Oc1cccc(Nc2nc3ccccc3c(NCC3CCCO3)n2)c1	Oc1cccc(Nc2nc3ccccc3c(NCC3CCCO3)n2)c1	GNF-Pf-2034	GNF-Pf-2034;797027-80-6;BAS 07396056;3-({4-[(oxolan-2-ylmethyl)amino]quinazolin-2-yl}amino)phenol;TimTec1_007899;CHEMBL532641;3-[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]phenol;HMS1556H01;MFCD05241002;AKOS000642428;IDI1_033553;NCGC00073054-02;NS-05530;3-(4-((Tetrahydrofuran-2-yl)methylamino)quinazolin-2-ylamino)phenol;3-[(4-{[(oxolan-2-yl)methyl]amino}quinazolin-2-yl)amino]phenol;3-((4-(((Tetrahydrofuran-2-yl)methyl)amino)quinazolin-2-yl)amino)phenol;3-[[4-(tetrahydrofuran-2-ylmethylamino)quinazolin-2-yl]amino]phenol	336.158626	1.63724	both	otavapep	pluskal_iocb_peptide_Peptide01_C17_id
DFGRIUZMNPKDKO-KRWDZBQOSA-N	DFGRIUZMNPKDKO	O=C(Cn1nnc2ccccc2c1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	SMR000221686	SMR000221686;MLS000332364;(S)-3-(1H-Indol-3-yl)-2-[2-(4-oxo-4H-benzo[d][1,2,3]triazin-3-yl)-acetylamino]-propionic acid;CHEMBL1418136;BDBM53802;cid_1856838;HMS2620L15;AKOS005533856;(2S)-3-(1H-indol-3-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]propanoic acid;(2S)-3-(1H-indol-3-yl)-2-[[1-oxo-2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]amino]propanoic acid;(2S)-3-(1H-indol-3-yl)-2-[[2-(4-keto-1,2,3-benzotriazin-3-yl)acetyl]amino]propionic acid;(2S)-3-(1H-indol-3-yl)-2-[2-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)ethanoylamino]propanoic acid;(S)-3-(1H-indol-3-yl)-2-(2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetamido)propanoic acid;3-(1H-INDOL-3-YL)-2-[2-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)ACETAMIDO]PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]propanoic acid	391.128054	1.0732399999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_C17_id
FCEQYQWAOQUKPG-UHFFFAOYSA-N	FCEQYQWAOQUKPG	Cc1cc(NC(c2cccs2)c2c(C)[nH]c3ccccc23)ncc1	Cc1cc(NC(c2cccs2)c2c(C)[nH]c3ccccc23)ncc1	526189-17-3	526189-17-3;4-methyl-N-((2-methyl-1H-indol-3-yl)(thiophen-2-yl)methyl)pyridin-2-amine;4-methyl-N-[(2-methyl-1H-indol-3-yl)(thiophen-2-yl)methyl]pyridin-2-amine;Oprea1_526784;Oprea1_608403;4-methyl-N-[(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]pyridin-2-amine;AKOS000808830;AKOS016074744;Z57301512;F1217-0205;4-methyl-N-[(2-methyl-1H-indol-3-yl)-(2-thienyl)methyl]pyridin-2-amine	333.129969	4.414870000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_C17_id
OWJCBUDAZCWXDD-UHFFFAOYSA-N	OWJCBUDAZCWXDD	CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccccc1	CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccccc1	Oprea1_624802	Oprea1_624802;AKOS000658229;N-(4-benzamido-2,5-diethoxy-phenyl)benzamide	404.173607	3.1931400000000014	positive	otavapep	pluskal_iocb_peptide_Peptide01_C17_id
MTSPMSPHSCYSRY-KRWDZBQOSA-N	MTSPMSPHSCYSRY	CC(C)CC(N)C(=O)Nc1ccc(Oc2ccccc2)cc1	CC(C)C[C@H](N)C(=O)Nc1ccc(Oc2ccccc2)cc1	(2S)-2-amino-4-methyl-N-(4-phenoxyphenyl)pentanamide	(2S)-2-amino-4-methyl-N-(4-phenoxyphenyl)pentanamide;MFCD09725075;AKOS015949089;NS-05046;(S)-2-Amino-4-methyl-N-(4-phenoxyphenyl)pentanamide;1217713-86-4;rac-(2S)-2-amino-4-methyl-N-(4-phenoxyphenyl)pentanamide	298.168128	2.4853700000000005	positive	otavapep	pluskal_iocb_peptide_Peptide01_C17_id
LMRIVBNSYWNQKU-VWLOTQADSA-N	LMRIVBNSYWNQKU	CC(C)C(NC(=O)c1c(C(=O)NC2CCCCCCC2)cncc1)C(=O)NC1CCCCCCC1	CC(C)[C@H](NC(=O)c1c(C(=O)NC2CCCCCCC2)cncc1)C(=O)NC1CCCCCCC1	AKOS016355510	AKOS016355510;N3-CYCLOOCTYL-N4-[1-(CYCLOOCTYLCARBAMOYL)-2-METHYLPROPYL]PYRIDINE-3,4-DICARBOXAMIDE;N3-cyclooctyl-N4-[rac-(1S)-1-(cyclooctylcarbamoyl)-2-methyl-propyl]pyridine-3,4-dicarboxamide	484.341341	4.798380000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_C17_id
JIPRMDMHNPGKNW-UHFFFAOYSA-N	JIPRMDMHNPGKNW	Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1	Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1	Oprea1_048489	Oprea1_048489;SCHEMBL4682004;AKOS000127145;AKOS016050924;2-[(4-methylbenzoyl)amino]-3-phenyl-propanoic acid	283.120843	2.25659	negative	otavapep	pluskal_iocb_peptide_Peptide01_C18_id
UAQKIOJOMDKNBX-UHFFFAOYSA-N	UAQKIOJOMDKNBX	CC(=O)c1cc(NC(=O)c2ccccc2CCc2ccccc2)ccc1	CC(=O)c1cc(NC(=O)c2ccccc2CCc2ccccc2)ccc1	MFCD01034749	MFCD01034749;AKOS002261965;SR-01000408681;SR-01000408681-1;N-(3-acetylphenyl)-2-(2-phenylethyl)benzamide	343.157229	4.327250000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_C18_id
KKAMOXGUTPOGNY-GOSISDBHSA-N	KKAMOXGUTPOGNY	CC(C)CC(NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O)C(=O)O	CC(C)C[C@@H](NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O)C(=O)O	2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}-4-methylpentanoic acid	2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}-4-methylpentanoic acid;STL460509;AKOS016376012;N-[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]-D-leucine;rac-(2R)-2-[(7-hydroxy-2-oxo-4-phenyl-chromen-8-yl)methylamino]-4-methyl-pentanoic acid	381.157623	3.3288300000000013	positive	otavapep	pluskal_iocb_peptide_Peptide01_C18_id
AVDUVLWDZJBEOB-KRWDZBQOSA-N	AVDUVLWDZJBEOB	CCN(CC)C(=O)NC(Cc1ccccc1)C(=O)N1CCCCC1	CCN(CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1	AKOS027475301	AKOS027475301;1,1-diethyl-3-[rac-(1S)-1-benzyl-2-oxo-2-(1-piperidyl)ethyl]urea	331.225977	2.606890000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_C18_id
STQXOMYIGNWPDF-UHFFFAOYSA-N	STQXOMYIGNWPDF	Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C	Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C	((2,3,5,6-tetramethylphenyl)sulfonyl)phenylalanine	((2,3,5,6-tetramethylphenyl)sulfonyl)phenylalanine;381687-95-2;N-(2,3,5,6-Tetramethylphenylsulfonyl)-DL-phenylalanine;3-phenyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic Acid;Oprea1_850933;AKOS000805769;AKOS016074106;EN300-240213;SR-01000471416;SR-01000471416-1;Z45636854;F0915-2860;3-phenyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid	361.134779	2.5129200000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_C18_id
XNTBEJRNGVPLHM-KRWDZBQOSA-N	XNTBEJRNGVPLHM	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1	AKOS005581257	AKOS005581257;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]cyclohexanecarboxamide	355.189592	2.7392900000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_C18_id
MLXJIFHITMIZBZ-UHFFFAOYSA-N	MLXJIFHITMIZBZ	CCOc1c(OC)cc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1	AKOS001533404	AKOS001533404;AKOS016325318;N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide;N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide	404.173607	3.2127300000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_C18_id
BCJAUNBFAQZCPN-UHFFFAOYSA-N	BCJAUNBFAQZCPN	OCCNc1nc(Nc2ccccc2)nc2nccnc12	OCCNc1nc(Nc2ccccc2)nc2nccnc12	2-{[2-(phenylamino)pteridin-4-yl]amino}ethan-1-ol	2-{[2-(phenylamino)pteridin-4-yl]amino}ethan-1-ol;1144430-84-1;2-((2-(phenylamino)pteridin-4-yl)amino)ethanol;2-{[2-(phenylamino)pteridin-4-yl]amino}ethanol;STK656875;STL318687;AKOS002337439;AKOS022141230;NCGC00302507-01;AB01300498-01;2-{[(2E)-2-(phenylimino)-1,2-dihydropteridin-4-yl]amino}ethanol;2-[(2-anilinopteridin-4-yl)amino]ethanol	282.122909	-0.0026500000000009	positive	otavapep	pluskal_iocb_peptide_Peptide01_C18_id
NJTLKCNQQGKANH-UHFFFAOYSA-N	NJTLKCNQQGKANH	Cc1c(C)c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1	Cc1c(C)c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1	AKOS016394232	AKOS016394232;N-(2,3-dimethylphenyl)-4,6-dimorpholino-1,3,5-triazin-2-amine	370.211724	0.2733800000000015	positive	otavapep	pluskal_iocb_peptide_Peptide01_C19_id
KXSNMBPYLXBZNL-AWEZNQCLSA-N	KXSNMBPYLXBZNL	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)C(C)C)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1	AKOS005586935	AKOS005586935;1134368-62-9;(S)-2-Isobutyramido-N-(5-methylisoxazol-3-yl)-3-phenylpropanamide;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-2-methyl-propanamide	315.158292	1.81499	both	otavapep	pluskal_iocb_peptide_Peptide01_C19_id
SHSPJZIQQHQSHD-UHFFFAOYSA-N	SHSPJZIQQHQSHD	Cc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1	Cc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-(4-methylphenoxy)acetamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-(4-methylphenoxy)acetamide;AKOS002335619;AKOS016326696;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-2-(4-methylphenoxy)acetamide	384.183778	3.7484600000000015	both	otavapep	pluskal_iocb_peptide_Peptide01_C19_id
XSZAOTWWOIYVJP-UHFFFAOYSA-N	XSZAOTWWOIYVJP	Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1	Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1	AKOS005455124	AKOS005455124;AB00692561-01;SR-01000255270;SR-01000255270-1;N2,N4-BIS(2-METHYLPHENYL)-6-(MORPHOLIN-4-YL)-1,3,5-TRIAZINE-2,4-DIAMINE;6-morpholino-N2,N4-bis(o-tolyl)-1,3,5-triazine-2,4-diamine	376.201159	1.7997699999999996	positive	otavapep	pluskal_iocb_peptide_Peptide01_C19_id
AAJNUQCUXATYLI-PMACEKPBSA-N	AAJNUQCUXATYLI	O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)NC(Cc2ccccc2)C(=O)O)CC1	O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	AKOS005533539	AKOS005533539;(2S)-2-({[4-({[(1S)-1-BENZYL-2-HYDROXY-2-OXOETHYL]AMINO}CARBONYL)PIPERAZINO]CARBONYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-3-phenyl-2-[[4-[[rac-(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]piperazine-1-carbonyl]amino]propanoic acid	468.200885	1.3055800000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_C19_id
YRGRJSSYXJANTL-UHFFFAOYSA-N	YRGRJSSYXJANTL	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1	AKOS016027396	AKOS016027396;5-chloro-N-[1-[(3-methoxyphenyl)carbamoyl]-3-methylsulfanyl-propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	468.10566	3.125160000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C19_id
YOGUTBPPMCRVEP-UHFFFAOYSA-N	YOGUTBPPMCRVEP	O=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc2ccccc12)c1ccccn1	O=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc2ccccc12)c1ccccn1	N-(naphthalen-1-ylmethyl)-3-phenyl-N-(pyridin-2-yl)-5,6-dihydro-1,4-oxathiine-2-carboxamide	N-(naphthalen-1-ylmethyl)-3-phenyl-N-(pyridin-2-yl)-5,6-dihydro-1,4-oxathiine-2-carboxamide;1018067-59-8;AKOS005575329;N-(1-naphthylmethyl)-5-phenyl-N-(2-pyridyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide	438.140199	4.981750000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_C19_id
KRONRNGAWUGYEB-UHFFFAOYSA-N	KRONRNGAWUGYEB	COc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methoxybenzamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methoxybenzamide;HMS3456C12;AKOS002334868;AKOS016326714;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-4-methoxy-benzamide	370.168128	3.683440000000002	negative	otavapep	pluskal_iocb_peptide_Peptide01_C19_id
NZNUESWBQPUJHN-QHCPKHFHSA-N	NZNUESWBQPUJHN	COc1c(OC)cc2c(=O)n(CC(=O)NC(C(=O)NCCc3ccc(O)cc3)C(C)C)cnc2c1	COc1c(OC)cc2c(=O)n(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)cnc2c1	SCHEMBL22796498	SCHEMBL22796498;AKOS016376599;rac-(2S)-2-[[2-(6,7-dimethoxy-4-oxo-quinazolin-3-yl)acetyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-butanamide	482.216535	0.648530000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_C20_id
LLKWRODRJPIGCR-UHFFFAOYSA-N	LLKWRODRJPIGCR	COc1ccc(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)cc1	COc1ccc(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)cc1	AKOS015861394	AKOS015861394;4-methoxy-N-[3-methyl-1-(p-tolylmethylcarbamoyl)butyl]benzamide	368.209993	2.837980000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_C20_id
SEMJWBOACJNLDZ-UHFFFAOYSA-N	SEMJWBOACJNLDZ	COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1	COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1	STL217591	STL217591;AKOS015860377;methyl N-(4-{[(4-methoxyphenyl)carbonyl]amino}butanoyl)leucinate;methyl 2-[4-[(4-methoxybenzoyl)amino]butanoylamino]-4-methyl-pentanoate	364.199822	1.39198	both	otavapep	pluskal_iocb_peptide_Peptide01_C20_id
CPPHHQDBWSERPQ-UHFFFAOYSA-N	CPPHHQDBWSERPQ	CN(C(=O)c1cc([N+](=O)[O-])ccc1)C(c1ccccc1)c1c[nH]c2ccccc12	CN(C(=O)c1cc([N+](=O)[O-])ccc1)C(c1ccccc1)c1c[nH]c2ccccc12	STL208071	STL208071;AKOS001544255;AKOS016329102;N-[1H-indol-3-yl(phenyl)methyl]-N-methyl-3-nitrobenzamide;N-[(1H-INDOL-3-YL)(PHENYL)METHYL]-N-METHYL-3-NITROBENZAMIDE;N-[1H-indol-3-yl(phenyl)methyl]-N-methyl-3-nitro-benzamide	385.142641	3.964540000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_C20_id
GDFUWOLSIAGNHX-SFHVURJKSA-N	GDFUWOLSIAGNHX	CC1(C)CCc2c(ccc(CC(=O)NC(Cc3ccccc3)C(=O)O)c2)O1	CC1(C)CCc2c(ccc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c2)O1	AKOS027472144	AKOS027472144;N-[(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetyl]-L-phenylalanine;rac-(2S)-2-[[2-(2,2-dimethylchroman-6-yl)acetyl]amino]-3-phenyl-propanoic acid	367.178358	2.5182600000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_C20_id
MMTFGJFXCGKQIT-UHFFFAOYSA-N	MMTFGJFXCGKQIT	CC(C)CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	CC(C)CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	STL218884	STL218884;AKOS015861375;N-[(4-nitrophenyl)carbonyl]-beta-alanylleucine;4-methyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]pentanoic acid	351.143035	0.8948799999999997	both	otavapep	pluskal_iocb_peptide_Peptide01_C20_id
DMZHUZQJEJSATH-UHFFFAOYSA-N	DMZHUZQJEJSATH	N#Cc1c(NCCc2ccccc2)oc(-c2cccc3ccccc23)n1	N#Cc1c(NCCc2ccccc2)oc(-c2cccc3ccccc23)n1	AKOS005183526	AKOS005183526;NCGC00316729-01;AB01310435-01;Z1213743877;2-(1-naphthyl)-5-(2-phenylethylamino)oxazole-4-carbonitrile	339.137162	3.722610000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_C20_id
CEYFLFHOHMMVEJ-UHFFFAOYSA-N	CEYFLFHOHMMVEJ	CCCC(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	CCCC(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	AKOS002292647	AKOS002292647;AKOS016329176;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-butanamide	312.129634	4.039460000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_C20_id
LRKOUHQRTLNNGO-FZCLLLDFSA-N	LRKOUHQRTLNNGO	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1ccccc1)C(=O)O)c2C	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C	EiM07-16928	EiM07-16928;AKOS004937381;2-{2-[(8-METHYL-2-OXO-4-PROPYL-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[2-(8-methyl-2-oxo-4-propyl-chromen-7-yl)oxypropanoylamino]-3-phenyl-propanoic acid	437.183838	3.478250000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_C21_id
SPYJSKIQMYRHCV-UHFFFAOYSA-N	SPYJSKIQMYRHCV	COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1	COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1	STL218892	STL218892;AKOS015861418;methyl 4-({N-[(4-methoxyphenyl)carbonyl]leucyl}amino)butanoate;methyl 4-[[2-[(4-methoxybenzoyl)amino]-4-methyl-pentanoyl]amino]butanoate	364.199822	1.39198	both	otavapep	pluskal_iocb_peptide_Peptide01_C21_id
SEHURMBCXDCBHO-UHFFFAOYSA-N	SEHURMBCXDCBHO	N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(C2CC2c2ccccc2)n1	N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(C2CC2c2ccccc2)n1	AKOS024254886	AKOS024254886;5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-phenylcyclopropyl)oxazole-4-carbonitrile	428.184841	2.344010000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_C21_id
AGAAPCKBMLBWNN-UHFFFAOYSA-N	AGAAPCKBMLBWNN	COc1ccc(C(CNC(=O)COc2ccccc2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)COc2ccccc2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-phenoxyacetamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-phenoxyacetamide;912891-16-8;HMS3456A22;AKOS002289822;AKOS016329368;Z30425535;N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-phenoxy-acetamide	400.178693	3.040940000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_C21_id
HQVRAAHWGUMKGD-UHFFFAOYSA-N	HQVRAAHWGUMKGD	CC(Oc1cc2c(cc1)ccc(=O)o2)C(=O)NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	CC(Oc1cc2c(cc1)ccc(=O)o2)C(=O)NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	MLS001140885	MLS001140885;CHEMBL1590008;HMS2270M14;STL464260;AKOS016376893;SMR000650329;AB00864632-06;5-hydroxy-N-{2-[(2-oxo-2H-chromen-7-yl)oxy]propanoyl}tryptophan;3-(5-hydroxy-1H-indol-3-yl)-2-(2-((2-oxo-2H-chromen-7-yl)oxy)propanamido)propanoic acid;3-(5-hydroxy-1H-indol-3-yl)-2-[2-(2-oxochromen-7-yl)oxypropanoylamino]propanoic acid	436.127051	1.6228199999999997	missing	otavapep	pluskal_iocb_peptide_Peptide01_C21_id
WXKSMXFYAIIOSN-UHFFFAOYSA-N	WXKSMXFYAIIOSN	COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1	COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1	AKOS015861385	AKOS015861385;methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]-3-phenyl-propanoate	370.152872	0.7536699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_C21_id
HFIHNFAZPHEXFI-UHFFFAOYSA-N	HFIHNFAZPHEXFI	COc1ccc(C(=O)N(C)C(c2ccccc2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(=O)N(C)C(c2ccccc2)c2c[nH]c3ccccc23)cc1	AKOS004934483	AKOS004934483;N-[(1H-INDOL-3-YL)(PHENYL)METHYL]-4-METHOXY-N-METHYLBENZAMIDE;N-[1H-indol-3-yl(phenyl)methyl]-4-methoxy-N-methyl-benzamide	370.168128	3.9831400000000015	missing	otavapep	pluskal_iocb_peptide_Peptide01_C21_id
SKOWYWXIGFWKMZ-UHFFFAOYSA-N	SKOWYWXIGFWKMZ	CCOc1c(OC)cc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1	AKOS001533234	AKOS001533234;AKOS016325321;N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methoxybenzamide;N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]-2-methoxy-benzamide	444.204907	3.1659200000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_C21_id
ZBMUNASDLXOVJQ-AFMYVXGZSA-N	ZBMUNASDLXOVJQ	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NC2CC2)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC2)CC1	AKOS024459954	AKOS024459954;4-isopropyl-N-[rac-(1R)-1-benzyl-2-(cyclopropylamino)-2-oxo-ethyl]cyclohexanecarboxamide	356.246378	3.400190000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C22_id
ZPQUNYVTGWOHGQ-UHFFFAOYSA-N	ZPQUNYVTGWOHGQ	COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cc(OC)ccc1	COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cc(OC)ccc1	AKOS015861480	AKOS015861480;methyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-3-phenyl-propanoate	384.168522	1.1437699999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_C22_id
LGEGMRVMGQEHDS-UHFFFAOYSA-N	LGEGMRVMGQEHDS	N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(Cc2cccc3ccccc23)n1	N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(Cc2cccc3ccccc23)n1	SMR000045258	SMR000045258;MLS000083505;MLS000829630;CHEMBL1586072;HMS2176D13;AKOS005184955;5-{4-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]PIPERAZIN-1-YL}-2-[(NAPHTHALEN-1-YL)METHYL]-1,3-OXAZOLE-4-CARBONITRILE;5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-naphthylmethyl)oxazole-4-carbonitrile	452.184841	2.38849	positive	otavapep	pluskal_iocb_peptide_Peptide01_C22_id
DMDMHOSEISFCQH-UHFFFAOYSA-N	DMDMHOSEISFCQH	CCCC(=O)NCC(c1cc(OC)c(OCC)cc1)c1c[nH]c2ccccc12	CCCC(=O)NCC(c1cc(OC)c(OCC)cc1)c1c[nH]c2ccccc12	N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]butanamide	N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]butanamide;AKOS002326819;AKOS016325601;N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]butanamide	380.209993	3.160740000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_C22_id
YBQVTWAORGPJPA-KWQFWETISA-N	YBQVTWAORGPJPA	CC(NC(=O)N1Cc2ccccc2CC1C(=O)O)C(=O)O	C[C@H](NC(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C(=O)O	AKOS004937369	AKOS004937369;(3S)-2-({[(1S)-1-CARBOXYETHYL]AMINO}CARBONYL)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID;rac-(3S)-2-[[rac-(1S)-1-carboxyethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid	292.105922	0.5711799999999997	missing	otavapep	pluskal_iocb_peptide_Peptide01_C22_id
VVBCNHFJWFMFSG-UHFFFAOYSA-N	VVBCNHFJWFMFSG	COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1	COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1	AKOS015861307	AKOS015861307;methyl 3-[[2-[(4-methoxybenzoyl)amino]-4-methyl-pentanoyl]amino]propanoate	350.184172	1.0018800000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_C22_id
CBWIDXBMZCXKKP-UHFFFAOYSA-N	CBWIDXBMZCXKKP	COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenoxy)acetamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenoxy)acetamide;HMS3456E22;STL207516;AKOS002334755;AKOS016326653	430.189257	2.58713	both	otavapep	pluskal_iocb_peptide_Peptide01_C22_id
FLBQMTQVBLHZPH-UHFFFAOYSA-N	FLBQMTQVBLHZPH	Cc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)C(C)C)cc1	Cc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)C(C)C)cc1	AKOS001912036	AKOS001912036;AKOS016326737;NCGC00277588-01;AB01282173-01;N-[(1H-INDOL-3-YL)(4-METHYLPHENYL)METHYL]-N,2-DIMETHYLPROPANAMIDE;N-[1H-indol-3-yl(p-tolyl)methyl]-N,2-dimethyl-propanamide	320.188863	4.087570000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_C22_id
BAUJIQPZQUOMNX-HHPDBAQJSA-N	BAUJIQPZQUOMNX	CC(Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	CC(Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	EiM07-19711	EiM07-19711;AKOS016376888;(2S)-3-(1H-INDOL-3-YL)-2-({2-[(2-OXO-4-PHENYL-2H-CHROMEN-7-YL)OXY]PROPANOYL}AMINO)PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenyl-chromen-7-yl)oxypropanoylamino]propanoic acid	496.163436	3.666610000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_C23_id
ROAVZYTYQIFLQA-UHFFFAOYSA-N	ROAVZYTYQIFLQA	CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O	CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O	methyl-N-(4-methylbenzoyl)homocysteine	methyl-N-(4-methylbenzoyl)homocysteine;SCHEMBL9830233;STL218344;AKOS000129150;AKOS016338209;N-[(4-methylphenyl)carbonyl]methionine;AG-205/07963050;2-[(4-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid;2-[(4-methylbenzoyl)amino]-4-methylsulfanyl-butanoic acid	267.092914	1.8217	both	otavapep	pluskal_iocb_peptide_Peptide01_C23_id
WVWKURXDNSVORV-UHFFFAOYSA-N	WVWKURXDNSVORV	CCOc1c(OC)cc(C(CNC(=O)c2cc(OC)ccc2)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CNC(=O)c2cc(OC)ccc2)c2c[nH]c3ccccc23)cc1	AKOS002326816	AKOS002326816;AKOS016325491;N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide;N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxy-benzamide	444.204907	3.1659200000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_C23_id
TUKYOPWJVWAFPH-INIZCTEOSA-N	TUKYOPWJVWAFPH	CSCCC(NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O	CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O	MFCD09849662	MFCD09849662;N-{[4-(1H-indol-3-ylcarbonyl)piperazin-1-yl]carbonyl}-L-methionine;AKOS004937304;(2S)-2-({[4-(1H-INDOL-3-YLCARBONYL)PIPERAZINO]CARBONYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;(2S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid;rac-(2S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-4-methylsulfanyl-butanoic acid	404.151826	1.3584699999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_C23_id
PGWHNYBYPYMEQU-GOSISDBHSA-N	PGWHNYBYPYMEQU	NC(=O)NCCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O	EiM08-12208	EiM08-12208;AKOS016398014;rac-(2R)-2-[(2-phenylquinoline-4-carbonyl)amino]-5-ureido-pentanoic acid	406.164105	1.6701499999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_C23_id
LYEIQHXATYUJLP-UHFFFAOYSA-N	LYEIQHXATYUJLP	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1	AKOS006458559	AKOS006458559;methyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-pentanoate	376.236208	2.698480000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C23_id
QSGAQKWTHIIAIA-UHFFFAOYSA-N	QSGAQKWTHIIAIA	CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1	CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1	4-tert-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-[4-(propan-2-yl)benzyl]benzamide	4-tert-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-[4-(propan-2-yl)benzyl]benzamide;620558-18-1;AKOS002233360;AKOS016082985;Z57786016;4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-isopropylphenyl)methyl]benzamide	427.218115	4.718160000000005	positive	otavapep	pluskal_iocb_peptide_Peptide01_C23_id
IFDOROCVHPBJQP-ZETCQYMHSA-N	IFDOROCVHPBJQP	CC(C)CC(C(=O)O)N1C(=O)c2nccnc2C1=O	CC(C)C[C@@H](C(=O)O)N1C(=O)c2nccnc2C1=O	126310-30-3	126310-30-3;(2S)-2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-6-yl}-4-methylpentanoic acid;(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-4-methylpentanoic acid;MFCD20535508;AKOS016376014;NS-04112;EN300-302500;(2S)-2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-6-yl}-4-methylpentanoicacid;rac-(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-4-methyl-pentanoic acid	263.090606	0.4624800000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_C23_id
BRHOSTJKUCXEGM-ZDUSSCGKSA-N	BRHOSTJKUCXEGM	CSCCC(NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	AKOS016387108	AKOS016387108;AKOS037496723;(S)-2-(4-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)butanamido)-4-(methylthio)butanoic acid;2-[4-(2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)BUTANAMIDO]-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]-4-methylsulfanyl-butanoic acid	379.120192	2.16386	both	otavapep	pluskal_iocb_peptide_Peptide01_C24_id
YDVDDHRPQWEMBO-UHFFFAOYSA-N	YDVDDHRPQWEMBO	CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1	CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1	AKOS015861020	AKOS015861020;N-[1-benzyl-2-(4-ethoxyanilino)-2-oxo-ethyl]-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide	470.117939	3.169950000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C24_id
BADJSIINBZIQES-UHFFFAOYSA-N	BADJSIINBZIQES	CN(C(=O)c1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12	CN(C(=O)c1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12	N-[1H-indol-3-yl(phenyl)methyl]-N-methylbenzamide	N-[1H-indol-3-yl(phenyl)methyl]-N-methylbenzamide;MLS-0435775.0001;59836-48-5;CHEMBL1719080;BDBM67414;cid_13013141;STK518557;AKOS001911586;AKOS016328284;CCG-154597;N-[(1H-indol-3-yl)(phenyl)methyl]-N-methylbenzamide;N-[1H-indol-3-yl(phenyl)methyl]-N-methyl-benzamide;Z1213699262	340.157563	4.436950000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_C24_id
BHUZXDHVVYPFTH-UHFFFAOYSA-N	BHUZXDHVVYPFTH	CC(C)CC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12	CC(C)CC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12	N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1H-indole-3-carboxamide	N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1H-indole-3-carboxamide;1081118-91-3;STL234739;AKOS016375810	347.17461	2.975750000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_C24_id
YPGAWXCHXSGMGI-SFHVURJKSA-N	YPGAWXCHXSGMGI	Cn1c(=O)c(=O)[nH]c2c1ccc(CCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2	Cn1c(=O)c(=O)[nH]c2c1ccc(CCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2	AKOS027472536	AKOS027472536;rac-(2S)-3-(1H-indol-3-yl)-2-[3-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)propanoylamino]propanoic acid	434.15902	2.28632	missing	otavapep	pluskal_iocb_peptide_Peptide01_C24_id
YOQQHHZTAUNAFC-UHFFFAOYSA-N	YOQQHHZTAUNAFC	COC(=O)CCNC(=O)C(CCSC)NC(=O)c1nc(SC)ncc1Cl	COC(=O)CCNC(=O)C(CCSC)NC(=O)c1nc(SC)ncc1Cl	AKOS015861142	AKOS015861142;methyl 3-[[2-[(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)amino]-4-methylsulfanyl-butanoyl]amino]propanoate	420.069275	1.21998	both	otavapep	pluskal_iocb_peptide_Peptide01_C24_id
ZAFOTLLTCMCNQD-UHFFFAOYSA-N	ZAFOTLLTCMCNQD	COc1ccc(C(CNC(=O)COc2ccccc2C)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)COc2ccccc2C)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(2-methylphenoxy)acetamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(2-methylphenoxy)acetamide;STL207512;AKOS002334439;AKOS016326649	414.194343	3.2946500000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_C24_id
JXGVXCZADZNAMJ-NSHDSACASA-N	JXGVXCZADZNAMJ	O=C(O)C1CCCN1C(=O)OCc1ccccc1	O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1	Z-Pro-OH	Z-Pro-OH;1148-11-4;N-Benzyloxycarbonyl-L-proline;Carbobenzoxyproline;Z-L-Proline;N-Carbobenzoxy-L-proline;N-CBZ-L-PROLINE;Benzyloxycarbonyl-L-proline;Carbobenzoxy-S-proline;Benzyloxycarbonylproline;Carbobenzyloxy-L-proline;Carbobenzoxy-L-proline;114-11-4;CBZ-L-PROLINE;N-Benzyloxycarbonylproline;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-(Benzyloxycarbonyl)proline;L-CBZ-PROLINE;CBZ-PRO-OH;((benzyloxy)carbonyl)-L-proline;1-Carbobenzoxy-L-proline;Cbz-Pro;(S)-1-((Benzyloxy)carbonyl)pyrrolidine-2-carboxylic acid;N-(Carbobenzyloxy)-L-proline;N-(Benzyloxycarbonyl)-L-proline;CBZ-L-PRO-OH;MFCD00003170;H2BS8M5FPP;1,2-Pyrrolidinedicarboxylic acid, 1-(phenylmethyl) ester, (S)-;L-1,2-Pyrrolidinedicarboxylic acid 1-benzyl ester;1,2-Pyrrolidinedicarboxylic acid, 1-benzyl ester, L-;(2S)-1-[(Benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid;1-(Benzyloxycarbonyl)-L-proline;(S)-1-(benzyloxycarbonyl)pyrrolidine-2-carboxylic acid;(S)-N-CBZ-pyrrolidine-2-carboxylic acid;N-Carbobenzyloxy-l-Proline;1,2-PYRROLIDINEDICARBOXYLIC ACID, 1-(PHENYLMETHYL) ESTER, (2S)-;(2S)-1,2-PYRROLIDINEDICARBOXYLIC ACID 1-(PHENYLMETHYL) ESTER;Z-Pro;EINECS 214-557-4;(S)-1-[(benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid;cbz-proline;n-cbz-proline;carbobenzyloxyproline;N-carbobenzoxyproline;Z-ProOH;N-carbobenzoxy-l-pro;benzyloxycarbonyl proline;1-[(BENZYLOXY)CARBONYL]-L-PROLINE;UNII-H2BS8M5FPP;Z-L-PRO-OH;N-benzyloxycarbonyl-proline;N-benzoxycarbonyl-L-Proline;SCHEMBL29553;Z-Pro-OH, 99%;1-Benzyloxycarbonyl-L-proline;N-benzyloxylcarbonyl-L-proline;1(benzyloxycarbonyl)-L-proline;(2S)-1-benzyloxycarbonylpyrrolidine-2-carboxylic acid;(-)-N-carbobenzyloxy-l-proline;CHEMBL3276375;N-benzyloxycarbonyl-(S)-proline;N-phenylmethyloxycarbonyl proline;DTXSID40150856;N-Benzyloxycarbonylproline, (L)-;HY-Y0588;(s)-(-)-n-benzyloxycarbonylproline;AKOS005144267;AKOS015856042;CS-W020583;N-[(phenyl-methoxy)carbonyl]-L-proline;AC-24081;AS-12747;N-(BENZYLOXYCARBONYL)-(S)-PROLINE;N-ALPHA-BENZYLOXYCARBONYL-L-PROLINE;EN300-103583;M03066;(S)-1-carbobenzoxypyrrolidine-2-carboxylic acid;J-300226;Q-101711;(S)-pyrrolidine-1,2-dicarboxylic acid 1-benzyl ester;Q27896112;(2s)-1-(benzyloxycarbonyl)pyrrolidine-2-carboxylic acid;(S)-1-(benzyloxycarbonyl) pyrrolidine-2-carboxylic acid;(s)-1-(benzyloxycarbonyl)-pyrrolidine-2-carboxylic acid;F8880-9008;Z756430268;(2S)-1-(phenylmethoxycarbonyl)pyrrolidine-2-carboxylic acid;(S)-1-((benzyloxy) carbonyl) pyrrolidine-2-carboxylic acid;(S)-1-((benzyloxy)carbonyl) pyrrolidine-2-carboxylic acid;(S)-1,2-Pyrrolidinedicarboxylic Acid 1-(Phenylmethyl) Ester	249.100108	1.81749	missing	otavapep	pluskal_iocb_peptide_Peptide01_C24_id
VPRWPHRUEDMXIY-GFCCVEGCSA-N	VPRWPHRUEDMXIY	NC(=O)NCCCC(NC(=O)Cn1ccc2ccccc21)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O	EiM08-11096	EiM08-11096;AKOS016398007;(2R)-5-[(AMINOCARBONYL)AMINO]-2-{[2-(1H-INDOL-1-YL)ACETYL]AMINO}PENTANOIC ACID;rac-(2R)-2-[(2-indol-1-ylacetyl)amino]-5-ureido-pentanoic acid	332.148455	0.2307800000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_D1_id
KSROGWRNPUBFLA-OAHLLOKOSA-N	KSROGWRNPUBFLA	CC(=O)c1cn(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c2ccccc12	CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12	AKOS016375060	AKOS016375060;N~2~-[3-(3-ACETYL-1H-INDOL-1-YL)PROPANOYL]-N~5~-(AMINOCARBONYL)-D-ORNITHINE;rac-(2R)-2-[3-(3-acetylindol-1-yl)propanoylamino]-5-ureido-pentanoic acid	388.17467	0.7687700000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_D1_id
MFRVMJLCZUJXMN-LJQANCHMSA-N	MFRVMJLCZUJXMN	COc1c(OC)cc2c(C)c(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1	COc1c(OC)cc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1	AKOS016378796	AKOS016378796;rac-(2R)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	464.158351	1.9086199999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_D1_id
PVFCXMDXBIEMQG-UHFFFAOYSA-N	PVFCXMDXBIEMQG	O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O	O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O	N-[(Benzyloxy)carbonyl]glutamic acid	N-[(Benzyloxy)carbonyl]glutamic acid;Z-DL-GLU-OH;5619-01-2;Z-Glu-OH;2-(phenylmethoxycarbonylamino)pentanedioic acid;63648-73-7;2-{[(benzyloxy)carbonyl]amino}pentanedioic acid;Cbz-Glu-OH;Glutamic acid, N-benzyl ester, L-;Cbz-DL-Glutamic acid;2-([(Benzyloxy)carbonyl]amino)pentanedioic acid;Na-CBZ-L-glutamic acid;(S)-2-(((BENZYLOXY)CARBONYL)AMINO)PENTANEDIOIC ACID;MFCD00002801;MFCD00063193;N-[(benzyloxy)carbonyl]-L-glutamic acid;N-[(Phenylmethoxycarbonyl]-L-glutamic acid;Cbz-D-Glu-OH;NCIOpen2_005607;MLS000080799;SCHEMBL910232;carbobenzoxy-d,l-glutamic acid;NSC555;CHEMBL1899104;NSC-555;HMS2166F10;HMS3308L19;NSC88494;BBL013083;NSC-88494;NSC156967;NSC169149;NSC169154;STK315384;AKOS000121020;AKOS016037667;CARBOBENZYLOXY-DL-GLUTAMIC ACID;AB00277;CCG-250924;NSC-156967;NSC-169149;NSC-169154;AC-12398;DS-13899;SMR000037962;SY006648;SY038045;2-(benzyloxycarbonylamino)pentanedioic acid;AM20050441;FT-0629943;FT-0629953;EN300-20859;A834450	281.089937	1.17609	negative	otavapep	pluskal_iocb_peptide_Peptide01_D1_id
DEKMYYBWDNWYPT-FQEVSTJZSA-N	DEKMYYBWDNWYPT	COC(=O)C(CCSC)NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2	COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2	AKOS016382686	AKOS016382686;methyl N-{[5-(benzyloxy)-1H-indol-1-yl]acetyl}-L-methioninate;methyl rac-(2S)-2-[[2-(5-benzyloxyindol-1-yl)acetyl]amino]-4-methylsulfanyl-butanoate	426.161328	2.6856600000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_D1_id
ACOMKJHFCVKGEM-UHFFFAOYSA-N	ACOMKJHFCVKGEM	COc1c(-n2cnnn2)cc(NC(=O)CCCc2c[nH]c3ccccc23)cc1	COc1c(-n2cnnn2)cc(NC(=O)CCCc2c[nH]c3ccccc23)cc1	4-(1H-indol-3-yl)-N-[4-methoxy-3-(1H-tetrazol-1-yl)phenyl]butanamide	4-(1H-indol-3-yl)-N-[4-methoxy-3-(1H-tetrazol-1-yl)phenyl]butanamide;1190248-76-0;EiM08-17311;STK933373;AKOS005662968;4-(1H-indol-3-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]butanamide	376.164774	1.5974399999999989	both	otavapep	pluskal_iocb_peptide_Peptide01_D1_id
GEDKVCCYJOHXLK-SFHVURJKSA-N	GEDKVCCYJOHXLK	O=C(NC(Cc1ccccc1)C(=O)Nc1cc2c(cc1)OCO2)c1cnccc1	O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cc2c(cc1)OCO2)c1cnccc1	AKOS016399976	AKOS016399976;N-(2H-1,3-BENZODIOXOL-5-YL)-3-PHENYL-2-[(PYRIDIN-3-YL)FORMAMIDO]PROPANAMIDE;N-[rac-(1S)-2-(1,3-benzodioxol-5-ylamino)-1-benzyl-2-oxo-ethyl]pyridine-3-carboxamide	389.137556	1.3752499999999996	positive	otavapep	pluskal_iocb_peptide_Peptide01_D1_id
JUYVQWKMOFLAEU-UHFFFAOYSA-N	JUYVQWKMOFLAEU	Cc1c(C(=O)NCCc2c[nH]c3ccccc23)n(-c2ccccc2)nc1	Cc1c(C(=O)NCCc2c[nH]c3ccccc23)n(-c2ccccc2)nc1	N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1-phenyl-1H-pyrazole-5-carboxamide	N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1-phenyl-1H-pyrazole-5-carboxamide;EiM08-25743;STL472076;AKOS016390604;N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-phenyl-pyrazole-3-carboxamide	344.163711	2.851960000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D1_id
OHIXEKXBUUHYHX-IRXDYDNUSA-N	OHIXEKXBUUHYHX	CC(C)CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O	Z-Pro-leu-gly-NH2	Z-Pro-leu-gly-NH2;14485-80-4;MFCD00057240;benzyl (2S)-2-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate;1-[(benzyloxy)carbonyl]-L-prolyl-L-leucylglycinamide;N-Cbz-Pro-Leu-Gly amide;SCHEMBL1372348;CHEMBL2371664;Glycinamide,1-((phenylmethoxy)carbonyl)-L-prolyl-L-leucyl-;AKOS016010222;benzyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;LS-09782;CS-0334070;benzyloxycarbonyl-l-prolyl-l-leucyl-glycinamide;Glycinamide,1-[(phenylmethoxy)carbonyl]-L-prolyl-L-leucyl-(9ci);(S)-benzyl 2-((S)-1-(2-amino-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidine-1-carboxylate;Benzyl (S)-2-(((S)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidine-1-carboxylate;BENZYL 2-({1-[(CARBAMOYLMETHYL)CARBAMOYL]-3-METHYLBUTYL}CARBAMOYL)PYRROLIDINE-1-CARBOXYLATE;benzyl rac-(2S)-2-[[rac-(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carboxylate	418.22162	0.8652900000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_D2_id
PYLUFXDVCZMVDD-UHFFFAOYSA-N	PYLUFXDVCZMVDD	O=C(O)CCCNC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2	O=C(O)CCCNC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2	4-({[6-(benzyloxy)-1H-indol-1-yl]acetyl}amino)butanoic acid	4-({[6-(benzyloxy)-1H-indol-1-yl]acetyl}amino)butanoic acid;1219547-65-5;EiM08-12168;STK943537;AKOS005672589;4-({2-[6-(BENZYLOXY)-1H-INDOL-1-YL]ACETYL}AMINO)BUTANOIC ACID;4-[[2-(6-benzyloxyindol-1-yl)acetyl]amino]butanoic acid	366.157957	2.2557599999999995	missing	otavapep	pluskal_iocb_peptide_Peptide01_D2_id
WEDAXIBVRVTBOF-UHFFFAOYSA-N	WEDAXIBVRVTBOF	CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O	CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O	1401589-27-2	1401589-27-2;N~4~-[2-(1H-indol-3-yl)ethyl]-2-isobutyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide;EiM08-25749;AKOS016375667;N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide;N-[2-(1H-indol-3-yl)ethyl]-2-isobutyl-1-oxo-isoquinoline-4-carboxamide	387.194677	4.044930000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_D2_id
RRONHWAVOYADJL-HNNXBMFYSA-N	RRONHWAVOYADJL	O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1	O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1	1161-13-3	1161-13-3;Z-Phe-OH;N-CBZ-L-PHENYLALANINE;Carbobenzoxyphenylalanine;Z-L-Phenylalanine;N-Carbobenzoxy-L-phenylalanine;Cbz-Phe-OH;CBZ-L-Phenylalanine;Carbobenzoxy-L-phenylalanine;N-(Carbobenzyloxy)-L-phenylalanine;(Benzyloxycarbonyl)phenylalanine;(2S)-2-{[(Benzyloxy)carbonyl]amino}-3-phenylpropanoic acid;L-N-Carboxy-3-phenylalanine N-benzyl ester;N-(benzyloxycarbonyl)-L-phenylalanine;((benzyloxy)carbonyl)-L-phenylalanine;(S)-2-(Benzyloxycarbonylamino)-3-phenylpropanoicacid;CHEMBL66143;L-Phenylalanine, N-((phenylmethoxy)carbonyl)-;Alanine, N-carboxy-3-phenyl-, N-benzyl ester, L-;N-[(Benzyloxy)carbonyl]phenylalanine;(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-;NSC 402059;N-Carbobenzyloxy-L-phenylalanine;MFCD00020418;Cbz-Phe;CBZ-L-phenylalaine;n-benzyloxycarbonyl-l-phenylalanine;EINECS 214-599-3;N-Benzyloxycarbonyl-L-3-phenylalanine;N-((Phenylmethoxy)carbonyl)-L-phenylalanine;Phenylalanine, N-[(phenylmethoxy)carbonyl]-;N-[(Benzyloxy)carbonyl]phenylalanine #;ZPheOH;N-Cbz-phenylalanine;N-CBz phenylalanine;Z-Phe;Z-PheOH;Z-L-Phe-OH;CBZ-L-PHE;Z-(L)-Phe-OH;N-carbobenzoxy-phenylalanine;benzyloxycarbonylphenylalanine;Z-Phe-OH, 99%;SCHEMBL220648;N-benzyloxycarbonylphenylalanine;benzyloxycarbonyl-L-phenylalanine;DTXSID30151276;n-benzyloxycarbonyl-s-phenylalanine;n-benzyloxycarbonyl-l-phenyl alanine;BDBM50043796;AKOS010373384;AKOS015839335;N-Benzyloxycarbonyl-(L)-Phenylalanine;AC-7045;AM82160;CS-W012139;HY-W011423;nalpha-benzyloxycarbonyl-l-phenylalanine;N-alpha-Benzyloxycarbonyl-L-phenylalanine;Nalpha -Benzyloxycarbonyl-L-phenylalanine;AS-12743;BP-13289;C0660;D71210;EN300-121295;M03068;Nalpha -[(phenylmethoxy)carbonyl]-L-phenylalanine;J-300211;(S)-2-Benzyloxycarbonylamino-3-phenyl-propionic acid;(S)-2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoic acid;rac-(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propanoic acid	299.115758	2.4992800000000006	missing	otavapep	pluskal_iocb_peptide_Peptide01_D2_id
NLPWVGKIOKVIOE-FQEVSTJZSA-N	NLPWVGKIOKVIOE	O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1	O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1	MFCD09855589	MFCD09855589;AKOS005562696;(2S)-2-({[4-(1H-INDOL-3-YLCARBONYL)PIPERAZINO]CARBONYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-phenyl-propanoic acid	420.179755	1.7933599999999996	negative	otavapep	pluskal_iocb_peptide_Peptide01_D2_id
LWMVLYKZVQOGNL-SFHVURJKSA-N	LWMVLYKZVQOGNL	CC(=O)c1cn(CC(=O)NC(Cc2ccccc2)C(=O)O)c2ccccc12	CC(=O)c1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12	EiM08-11072	EiM08-11072;AKOS016375010;(2S)-2-{[2-(3-ACETYL-1H-INDOL-1-YL)ACETYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-3-phenyl-propanoic acid	364.142307	2.11816	both	otavapep	pluskal_iocb_peptide_Peptide01_D2_id
SNPCOSNUOZWXGX-UHFFFAOYSA-N	SNPCOSNUOZWXGX	CC(C)c1c(C(=O)NCCc2c[nH]c3ccccc23)nc(Br)s1	CC(C)c1c(C(=O)NCCc2c[nH]c3ccccc23)nc(Br)s1	1435997-27-5	1435997-27-5;2-bromo-N-[2-(1H-indol-3-yl)ethyl]-5-isopropyl-1,3-thiazole-4-carboxamide;EiM08-29017;AKOS025144363;2-bromo-N-[2-(1H-indol-3-yl)ethyl]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide;2-bromo-N-[2-(1H-indol-3-yl)ethyl]-5-isopropyl-thiazole-4-carboxamide	391.035395	3.890250000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_D2_id
AEPFGJLCYYNHBG-INIZCTEOSA-N	AEPFGJLCYYNHBG	COC(=O)C(CCSC)NC(=O)c1c(-n2cccc2)n(-c2c(F)cc(F)cc2)nc1	COC(=O)[C@H](CCSC)NC(=O)c1c(-n2cccc2)n(-c2c(F)cc(F)cc2)nc1	AKOS016382696	AKOS016382696;methyl rac-(2S)-2-[[1-(2,4-difluorophenyl)-5-pyrrol-1-yl-pyrazole-4-carbonyl]amino]-4-methylsulfanyl-butanoate	434.122418	2.530970000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_D2_id
KSQXIXWKDKFVFO-UHFFFAOYSA-N	KSQXIXWKDKFVFO	Cc1c(C(=O)NCCc2c[nH]c3ccccc23)sc(NC2CC2)n1	Cc1c(C(=O)NCCc2c[nH]c3ccccc23)sc(NC2CC2)n1	2-(cyclopropylamino)-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide	2-(cyclopropylamino)-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide;1190280-02-4;EiM08-11652;AKOS005660437;2-(cyclopropylamino)-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-thiazole-5-carboxamide	340.135782	2.506460000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D3_id
SYMIFDQPTIUFBO-HNNXBMFYSA-N	SYMIFDQPTIUFBO	CC(C)CC(NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O	CC(C)C[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O	AKOS027472141	AKOS027472141;N-[(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetyl]-L-leucine;rac-(2S)-2-[[2-(2,2-dimethylchroman-6-yl)acetyl]amino]-4-methyl-pentanoic acid	333.194008	2.37637	both	otavapep	pluskal_iocb_peptide_Peptide01_D3_id
PJHGONSCPFUNLK-HNNXBMFYSA-N	PJHGONSCPFUNLK	COC(=O)C(Cc1ccccc1)NC(=O)c1c(-n2cnnn2)cc(F)cc1	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(-n2cnnn2)cc(F)cc1	AKOS016382600	AKOS016382600;methyl rac-(2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-phenyl-propanoate	369.123718	1.0160699999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_D3_id
IBGQXFHOMCAGLA-IBGZPJMESA-N	IBGQXFHOMCAGLA	COC(=O)C(CCSC)NC(=O)c1cc2c(cc1)ccn2Cc1ccccc1	COC(=O)[C@H](CCSC)NC(=O)c1cc2c(cc1)ccn2Cc1ccccc1	AKOS016382711	AKOS016382711;methyl rac-(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanyl-butanoate	396.150764	3.176260000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_D3_id
BTRMWWXHEANDJQ-QFIPXVFZSA-N	BTRMWWXHEANDJQ	O=C(NC(Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12	O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12	AKOS016402584	AKOS016402584;rac-(2S)-3-phenyl-2-[[2-(2-pyridyl)quinoline-4-carbonyl]amino]propanoic acid	397.142641	2.804640000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D3_id
TVBWJGDGJUETKL-UHFFFAOYSA-N	TVBWJGDGJUETKL	O=C(NCCc1ccncc1)c1cc(-c2ccncc2)nc2ccccc12	O=C(NCCc1ccncc1)c1cc(-c2ccncc2)nc2ccccc12	2-(pyridin-4-yl)-N-[2-(pyridin-4-yl)ethyl]quinoline-4-carboxamide	2-(pyridin-4-yl)-N-[2-(pyridin-4-yl)ethyl]quinoline-4-carboxamide;1401536-55-7;EiM08-26553;AKOS025143728;2-(4-PYRIDYL)-N-[2-(4-PYRIDYL)ETHYL]-4-QUINOLINECARBOXAMIDE;2-(4-pyridyl)-N-[2-(4-pyridyl)ethyl]quinoline-4-carboxamide	354.148061	2.7464400000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D3_id
XRZIQQKJAHJZBK-UHFFFAOYSA-N	XRZIQQKJAHJZBK	COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21	COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21	AKOS025257455	AKOS025257455;N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-1-(2-methoxyethyl)indole-3-carboxamide	438.205576	3.856830000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_D3_id
IZDINJZJGVNKAW-XPPIMPSXSA-N	IZDINJZJGVNKAW	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCc2cnccc2)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cnccc2)CC1	AKOS024459952	AKOS024459952;4-isopropyl-N-[rac-(1R)-1-benzyl-2-oxo-2-(3-pyridylmethylamino)ethyl]cyclohexanecarboxamide	407.257277	3.7782800000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_D3_id
QOEMUEBFZAMTFO-FQEVSTJZSA-N	QOEMUEBFZAMTFO	CC(C)CC(C(=O)Nc1cc2c(cc1)[nH]cc2)N1Cc2ccccc2C1=O	CC(C)C[C@@H](C(=O)Nc1cc2c(cc1)[nH]cc2)N1Cc2ccccc2C1=O	AKOS016376002	AKOS016376002;N-(1H-INDOL-5-YL)-4-METHYL-2-(1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PENTANAMIDE;rac-(2S)-N-(1H-indol-5-yl)-4-methyl-2-(1-oxoisoindolin-2-yl)pentanamide	361.179027	3.258650000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_D4_id
YMMUWMFAQUETLK-UHFFFAOYSA-N	YMMUWMFAQUETLK	O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12	O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12	2-(pyridin-2-yl)-N-[2-(pyridin-4-yl)ethyl]quinoline-4-carboxamide	2-(pyridin-2-yl)-N-[2-(pyridin-4-yl)ethyl]quinoline-4-carboxamide;1401605-66-0;EiM08-26552;AKOS025143727;2-(2-PYRIDYL)-N-[2-(4-PYRIDYL)ETHYL]-4-QUINOLINECARBOXAMIDE;2-(2-pyridyl)-N-[2-(4-pyridyl)ethyl]quinoline-4-carboxamide	354.148061	2.7464400000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D4_id
VROXTLJPYRTTSU-UHFFFAOYSA-N	VROXTLJPYRTTSU	CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O	CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O	STL425697	STL425697;AKOS025260594;N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide;N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-3-methyl-2-(1-oxoisoindolin-2-yl)butanamide	452.221226	3.996240000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_D4_id
URNVCQHOXBBQFU-SFHVURJKSA-N	URNVCQHOXBBQFU	O=C(CC1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1	O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1	AKOS027472172	AKOS027472172;N-[5-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-3-yl]-2-[rac-(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide	443.170588	0.7967300000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_D4_id
RMIFFJDFFNVBAC-OAQYLSRUSA-N	RMIFFJDFFNVBAC	O=C(NC(C(=O)O)c1ccccc1)c1cc(-c2ccccn2)nc2ccccc12	O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc(-c2ccccn2)nc2ccccc12	AKOS005663520	AKOS005663520;(2R)-2-PHENYL-2-({[2-(2-PYRIDYL)-4-QUINOLYL]CARBONYL}AMINO)ETHANOIC ACID;rac-(2R)-2-phenyl-2-[[2-(2-pyridyl)quinoline-4-carbonyl]amino]acetic acid	383.126991	2.934640000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_D4_id
QOVVUHKUNBUJQS-KRWDZBQOSA-N	QOVVUHKUNBUJQS	O=C(CCn1ccc2c1ccc(Br)c2)NC(Cc1ccccc1)C(=O)O	O=C(CCn1ccc2c1ccc(Br)c2)N[C@@H](Cc1ccccc1)C(=O)O	AKOS005535169	AKOS005535169;(2S)-2-{[3-(5-BROMO-1H-INDOL-1-YL)PROPANOYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-phenyl-propanoic acid	414.057905	3.1228700000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D4_id
BAVOQCXAZBBXAU-UHFFFAOYSA-N	BAVOQCXAZBBXAU	O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	AKOS025258872	AKOS025258872;N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-indol-1-yl-acetamide	394.179361	3.6515400000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_D4_id
QEIOAIKZSNTMRZ-UHFFFAOYSA-N	QEIOAIKZSNTMRZ	O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12	O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12	1293740-90-5	1293740-90-5;N-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(2-pyrimidinylamino)propanamide;EiM08-36393;AKOS007098213;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-3-(pyrimidin-2-ylamino)propanamide	385.19026	2.78975	both	otavapep	pluskal_iocb_peptide_Peptide01_D4_id
ZZLUIIQVQDYYEW-UHFFFAOYSA-N	ZZLUIIQVQDYYEW	CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccccc1	CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccccc1	1190289-80-5	1190289-80-5;N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide;EiM08-11781;AKOS016382022;N-[2-(1H-INDOL-3-YL)ETHYL]-2-METHYL-1-OXO-3-PHENYL-1,2,3,4-TETRAHYDRO-4-ISOQUINOLINECARBOXAMIDE;N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide	423.194677	3.790040000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_D5_id
TWNDEHIWNWPPSV-SFHVURJKSA-N	TWNDEHIWNWPPSV	Cc1c(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)sc(-c2ccc(F)cc2)n1	Cc1c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)sc(-c2ccc(F)cc2)n1	STK718898	STK718898;AKOS005535141;N-{[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbonyl}-L-tryptophan;rac-(2S)-2-[[2-(4-fluorophenyl)-4-methyl-thiazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid	423.105291	3.192050000000002	negative	otavapep	pluskal_iocb_peptide_Peptide01_D5_id
CKBVXYJEFWFZOL-UHFFFAOYSA-N	CKBVXYJEFWFZOL	O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1	O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1	1071914-00-5	1071914-00-5;4-(4-(1H-indol-4-yl)-6,7-dihydro-3H-imidazo[4,5-c]pyridin-5(4H)-yl)-4-oxobutanoic acid;4-[4-(1H-indol-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanoic acid;4-[4-(1H-indol-4-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4-oxobutanoic acid;MFCD11501582;AKOS015955914;NS-05549;CS-0269017;EN300-303199;4-[4-(1H-indol-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanoicacid;4-(4-(1h-Indol-4-yl)-3,4,6,7-tetrahydro-5h-imidazo[4,5-c]pyridin-5-yl)-4-oxobutanoic acid;4-[4-(1H-indol-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4-oxo-butanoic acid	338.13789	1.6373499999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_D5_id
PDXIBFNEIYICGG-GZNCHQMQSA-N	PDXIBFNEIYICGG	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)Nc2cn(C)nc2)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cn(C)nc2)CC1	AKOS024459978	AKOS024459978;4-isopropyl-N-[rac-(1R)-1-benzyl-2-[(1-methylpyrazol-4-yl)amino]-2-oxo-ethyl]cyclohexanecarboxamide	396.252526	3.1131800000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_D5_id
BKNCDZFERPKIPA-CYBMUJFWSA-N	BKNCDZFERPKIPA	COc1ccccc1-c1nc(CC(=O)NC(CCCNC(N)=O)C(=O)O)cs1	COc1ccccc1-c1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1	SCHEMBL21560227	SCHEMBL21560227;AKOS016386081;rac-(2R)-2-[[2-[2-(2-methoxyphenyl)thiazol-4-yl]acetyl]amino]-5-ureido-pentanoic acid	406.131091	0.4819600000000011	both	otavapep	pluskal_iocb_peptide_Peptide01_D5_id
NXVANTDDIIGCDD-UHFFFAOYSA-N	NXVANTDDIIGCDD	COc1ccc(C2(C(=O)NCCc3c[nH]c4c3cc(F)cc4)CCOCC2)cc1	COc1ccc(C2(C(=O)NCCc3c[nH]c4c3cc(F)cc4)CCOCC2)cc1	N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxamide	N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxamide;1351696-72-4;EiM08-24774;AKOS022118565;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)tetrahydropyran-4-carboxamide	396.184921	2.722450000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_D5_id
FLJPDKBVKGRHQC-NSHDSACASA-N	FLJPDKBVKGRHQC	CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)O	CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O	68305-76-0	68305-76-0;(Phenylsulfonyl)-L-leucine;(2S)-2-(benzenesulfonamido)-4-methylpentanoic acid;SCHEMBL5191083;MFCD09749741;AKOS001656149;CCG-110548;SR-01000480146;SR-01000480146-1;(2S)-4-METHYL-2-[(PHENYLSULFONYL)AMINO]PENTANOIC ACID;rac-(2S)-2-(benzenesulfonamido)-4-methyl-pentanoic acid	271.087829	1.35619	negative	otavapep	pluskal_iocb_peptide_Peptide01_D5_id
INOGDZRAJLMPBW-VWLOTQADSA-N	INOGDZRAJLMPBW	COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	AKOS005533540	AKOS005533540;methyl rac-(2S)-2-[(4-benzhydrylpiperazine-1-carbonyl)amino]-3-phenyl-propanoate	457.236542	3.7233700000000014	positive	otavapep	pluskal_iocb_peptide_Peptide01_D5_id
GLQWOMRSYSSFQS-CYBMUJFWSA-N	GLQWOMRSYSSFQS	Cc1c2ccn(CC(=O)NC(CCCNC(N)=O)C(=O)O)c2ccc1	Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1	AKOS016394083	AKOS016394083;rac-(2R)-2-[[2-(4-methylindol-1-yl)acetyl]amino]-5-ureido-pentanoic acid	346.164105	0.4844900000000012	both	otavapep	pluskal_iocb_peptide_Peptide01_D6_id
WGOJSLIWWSPMRS-QHCPKHFHSA-N	WGOJSLIWWSPMRS	COc1cc2c(cc1)[nH]cc2CCNC(=O)C(CC(C)C)N1Cc2ccccc2C1=O	COc1cc2c(cc1)[nH]cc2CCNC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O	EiM08-27871	EiM08-27871;AKOS024460758;(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide;rac-(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(1-oxoisoindolin-2-yl)pentanamide	419.220892	2.8509400000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_D6_id
QHDCMIDPMGNRER-RUZDIDTESA-N	QHDCMIDPMGNRER	CC(C)OC(=O)C(Cc1ccccc1)NC(=O)COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2	CC(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2	EiM07-30168	EiM07-30168;AKOS016376121;PROPAN-2-YL 2-{2-[(2-OXO-4-PHENYL-2H-CHROMEN-7-YL)OXY]ACETAMIDO}-3-PHENYLPROPANOATE;isopropyl rac-(2R)-2-[[2-(2-oxo-4-phenyl-chromen-7-yl)oxyacetyl]amino]-3-phenyl-propanoate	485.183838	4.092230000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_D6_id
HSQQYSDKJAJVKL-DYVFJYSZSA-N	HSQQYSDKJAJVKL	CCC(C)C(NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O	CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O	MFCD20535494	MFCD20535494;AKOS016387012;rac-(2S,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methyl-pentanoic acid	386.195405	1.65147	both	otavapep	pluskal_iocb_peptide_Peptide01_D6_id
ROBUUFFKYVMDKV-IBGZPJMESA-N	ROBUUFFKYVMDKV	O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)NC(C(=O)O)c1ccccc1	O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)N[C@H](C(=O)O)c1ccccc1	AKOS027472518	AKOS027472518;(2S)-2-({3-[3-(1H-INDOL-6-YL)-1,2,4-OXADIAZOL-5-YL]PROPANOYL}AMINO)-2-PHENYLETHANOIC ACID;rac-(2S)-2-[3-[3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenyl-acetic acid	390.132805	2.17474	both	otavapep	pluskal_iocb_peptide_Peptide01_D6_id
OQRCXPBLWJEGKS-QFIPXVFZSA-N	OQRCXPBLWJEGKS	Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	EiM07-17243	EiM07-17243;AKOS016390390;3-(1H-INDOL-3-YL)-2-[2-({4-METHYL-6-OXO-6H,7H,8H,9H,10H-CYCLOHEXA[C]CHROMEN-3-YL}OXY)ACETAMIDO]PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propanoic acid	474.179087	3.01422	both	otavapep	pluskal_iocb_peptide_Peptide01_D6_id
APNPHLHLCJBKOJ-UHFFFAOYSA-N	APNPHLHLCJBKOJ	O=S(=O)(c1ccccc1)c1c(NCc2ccccc2)oc(-c2ccco2)n1	O=S(=O)(c1ccccc1)c1c(NCc2ccccc2)oc(-c2ccco2)n1	4-(benzenesulfonyl)-N-benzyl-2-(furan-2-yl)-1,3-oxazol-5-amine	4-(benzenesulfonyl)-N-benzyl-2-(furan-2-yl)-1,3-oxazol-5-amine;475042-14-9;SMR000144290;MLS000538248;CHEMBL1364742;2-(2-furyl)-5-[benzylamino]-4-(phenylsulfonyl)-1,3-oxazole;HMS2446J20;AKOS002326273;Z57362589;F1790-0010;N-benzyl-2-(furan-2-yl)-4-(phenylsulfonyl)oxazol-5-amine;N-benzyl-2-(2-furyl)-4-(phenylsulfonyl)-1,3-oxazol-5-amine;4-(benzenesulfonyl)-N-benzyl-2-(2-furyl)oxazol-5-amine	380.083078	3.3481400000000017	positive	otavapep	pluskal_iocb_peptide_Peptide01_D6_id
XICFDKXZTOTYHA-SFHVURJKSA-N	XICFDKXZTOTYHA	COC(=O)c1ccccc1NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC	COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC	STL457184	STL457184;AKOS016382731;methyl N-{[2-(methoxycarbonyl)phenyl]carbamoyl}-L-tryptophanate;METHYL 2-[({[(1S)-1-(1H-INDOL-3-YLMETHYL)-2-METHOXY-2-OXOETHYL]AMINO}CARBONYL)AMINO]BENZOATE;methyl 2-[[rac-(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoylamino]benzoate	395.148121	1.94185	both	otavapep	pluskal_iocb_peptide_Peptide01_D6_id
SNEAHXVJWJDZQP-NRFANRHFSA-N	SNEAHXVJWJDZQP	COc1cc2c(cc1)cc(C(=O)NC(Cc1ccccc1)C(=O)NCc1ccco1)[nH]2	COc1cc2c(cc1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)[nH]2	STL226513	STL226513;AKOS004937036;N-(furan-2-ylmethyl)-Nalpha-[(6-methoxy-1H-indol-2-yl)carbonyl]-L-phenylalaninamide;6-methoxy-N-[rac-(1S)-1-benzyl-2-(2-furylmethylamino)-2-oxo-ethyl]-1H-indole-2-carboxamide	417.168856	2.37204	both	otavapep	pluskal_iocb_peptide_Peptide01_D7_id
PIRGTIQAZVTIKZ-UHFFFAOYSA-N	PIRGTIQAZVTIKZ	Cc1cc(=O)oc2c1cc(CCC(=O)NCCc1c[nH]c3ccccc13)c(OC(C)C)c2	Cc1cc(=O)oc2c1cc(CCC(=O)NCCc1c[nH]c3ccccc13)c(OC(C)C)c2	N-[2-(1H-indol-3-yl)ethyl]-3-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-6-yl]propanamide	N-[2-(1H-indol-3-yl)ethyl]-3-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-6-yl]propanamide;1010871-13-2;AKOS005176962;N-(2-(1H-indol-3-yl)ethyl)-3-(7-isopropoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide;N-[2-(1H-indol-3-yl)ethyl]-3-(7-isopropoxy-4-methyl-2-oxo-chromen-6-yl)propanamide	432.204907	4.077930000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_D7_id
BHEOONAHJPDLMN-AWEZNQCLSA-N	BHEOONAHJPDLMN	CC(C)C(NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O	CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O	N-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-L-valine	N-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-L-valine;HMS3468N15;(2S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylbutanoic acid;AKOS004937527;956045-60-6;(2S)-2-[({[2-(1H-INDOL-3-YL)ETHYL]AMINO}CARBONYL)AMINO]-3-METHYLBUTANOIC ACID;rac-(2S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methyl-butanoic acid	303.158292	1.6356699999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_D7_id
VYPZDXUVRGZVSW-UHFFFAOYSA-N	VYPZDXUVRGZVSW	COc1c(OC)cc2CN(C(=O)CCc3c[nH]c4ccccc34)C(C(=O)O)Cc2c1	COc1c(OC)cc2CN(C(=O)CCc3c[nH]c4ccccc34)C(C(=O)O)Cc2c1	AKOS016384173	AKOS016384173;2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid	408.168522	1.6384299999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_D7_id
MGQUEXMSZMHHMJ-UHFFFAOYSA-N	MGQUEXMSZMHHMJ	CCN(CC)c1nc(Nc2ccccc2)c2cnn(C)c2n1	CCN(CC)c1nc(Nc2ccccc2)c2cnn(C)c2n1	STK890880	STK890880;AKOS002311368;CCG-313774;N~6~,N~6~-diethyl-1-methyl-N~4~-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;N6,N6-diethyl-1-methyl-N4-phenyl-pyrazolo[3,4-d]pyrimidine-4,6-diamine	296.174945	1.3828499999999997	positive	otavapep	pluskal_iocb_peptide_Peptide01_D7_id
LLGYSUNWUDJQKV-UHFFFAOYSA-N	LLGYSUNWUDJQKV	COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2c1cc(OC)cc2	COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2c1cc(OC)cc2	methyl 4,5-dimethoxy-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate	methyl 4,5-dimethoxy-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate;859143-05-8;AKOS016382601;methyl 4,5-dimethoxy-2-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]benzoate	427.174336	1.0388200000000012	both	otavapep	pluskal_iocb_peptide_Peptide01_D7_id
WADHQNBEDDSGQE-FQEVSTJZSA-N	WADHQNBEDDSGQE	Cc1c(C)c2c(oc1=O)c(C)c(OCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)cc2	Cc1c(C)c2c(oc1=O)c(C)c(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2	MLS001146454	MLS001146454;CHEMBL1318613;HMS2269J08;EiM07-17034;STL460768;AKOS004937182;SMR000646803;AB00864457-06;N-{[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(3,4,8-trimethyl-2-oxo-chromen-7-yl)oxyacetyl]amino]propanoic acid	448.163436	2.7522600000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_D7_id
ULDGVCOHLHVJQA-UHFFFAOYSA-N	ULDGVCOHLHVJQA	COCCCNc1c2cnn(C)c2nc(N2CCN(Cc3ccccc3)CC2)n1	COCCCNc1c2cnn(C)c2nc(N2CCN(Cc3ccccc3)CC2)n1	AKOS005586700	AKOS005586700;6-(4-benzylpiperazin-1-yl)-N-(3-methoxypropyl)-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine	395.243359	0.8895500000000012	positive	otavapep	pluskal_iocb_peptide_Peptide01_D7_id
DXICFGQSCWLYEU-GMTBNIFVSA-N	DXICFGQSCWLYEU	CC(Oc1cc2c(cc1)c1c(CCCC1)c(=O)o2)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	CC(Oc1cc2c(cc1)c1c(CCCC1)c(=O)o2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS016376816	AKOS016376816;(2S)-3-(1H-INDOL-3-YL)-2-({2-[(6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO[C]CHROMEN-3-YL)OXY]PROPANOYL}AMINO)PROPANOIC ACID;(2S)-3-(1H-indol-3-yl)-2-(2-((6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)propanamido)propanoic acid;rac-(2S)-3-(1H-indol-3-yl)-2-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid	474.179087	3.1490100000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_D8_id
HJSQDKDGHIOANW-FQEVSTJZSA-N	HJSQDKDGHIOANW	COc1cc2c(cc1CCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c(C)cc(=O)o2	COc1cc2c(cc1CCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c(C)cc(=O)o2	EiM08-08814	EiM08-08814;AKOS016377322;3-(1H-INDOL-3-YL)-2-[3-(7-METHOXY-4-METHYL-2-OXO-2H-CHROMEN-6-YL)PROPANAMIDO]PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[3-(7-methoxy-4-methyl-2-oxo-chromen-6-yl)propanoylamino]propanoic acid	448.163436	2.75253	missing	otavapep	pluskal_iocb_peptide_Peptide01_D8_id
OMBFKKYJKGTEPY-UHFFFAOYSA-N	OMBFKKYJKGTEPY	COc1ccc(Nc2nc3nccnc3c(NCc3ccccc3)n2)cc1	COc1ccc(Nc2nc3nccnc3c(NCc3ccccc3)n2)cc1	{2-[(4-methoxyphenyl)amino]pteridin-4-yl}benzylamine	{2-[(4-methoxyphenyl)amino]pteridin-4-yl}benzylamine;1190263-72-9;AKOS002337643;CCG-330108;N4-benzyl-N2-(4-methoxyphenyl)pteridine-2,4-diamine	358.154209	1.6967299999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_D8_id
KTZOKINREVUDBT-DEOSSOPVSA-N	KTZOKINREVUDBT	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)NC(Cc1ccccc1)C(=O)O)c2	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2	SMR000646745	SMR000646745;MLS001146569;MLS003901477;CHEMBL1321057;HMS2267I18;EiM07-17101;STK921382;AKOS016378769;AB00864217-06;N-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-phenylalanine;rac-(2S)-2-[[2-(3-benzyl-4-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-phenyl-propanoic acid	471.168188	3.6733400000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_D8_id
OJAZBYDGFBZNCH-HXUWFJFHSA-N	OJAZBYDGFBZNCH	COc1ccc(CNC(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1	COc1ccc(CNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1	EiM08-08769	EiM08-08769;AKOS016376747;2-[(1H-INDOL-2-YL)FORMAMIDO]-N-[(4-METHOXYPHENYL)METHYL]-3-METHYLBUTANAMIDE;N-[rac-(1R)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-propyl]-1H-indole-2-carboxamide	379.189592	2.24705	both	otavapep	pluskal_iocb_peptide_Peptide01_D8_id
YMFDLTJWISIJJK-UHFFFAOYSA-N	YMFDLTJWISIJJK	CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNc1ncnc2ccccc12	CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNc1ncnc2ccccc12	AKOS038555059	AKOS038555059;tert-butyl N-[1-(1H-indol-3-ylmethyl)-2-oxo-2-(2-quinazolin-4-ylhydrazino)ethyl]carbamate	446.206639	2.39804	both	otavapep	pluskal_iocb_peptide_Peptide01_D8_id
ICGFHVUHHPOZQA-HNNXBMFYSA-N	ICGFHVUHHPOZQA	O=C(Cn1nnc2ccccc2c1=O)NC(Cc1ccccc1)C(=O)O	O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O	(2S)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-3-phenylpropanoic acid	(2S)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-3-phenylpropanoic acid;958984-65-1;MLS000762420;CHEMBL1894728;DTXSID601331115;HMS2742A07;AKOS005533832;SMR000415992;(S)-2-(2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetamido)-3-phenylpropanoic acid;(S)-2-[2-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-yl)-acetylamino]-3-phenyl-propionic acid;2-[2-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)ACETAMIDO]-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-3-phenyl-propanoic acid	352.117155	1.0203599999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_D8_id
IQZDVXSHBFSQBL-OAHLLOKOSA-N	IQZDVXSHBFSQBL	CCCc1cc(=O)oc2c1ccc(O)c2CNC(CC(C)C)C(=O)O	CCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](CC(C)C)C(=O)O	2-{[(7-HYDROXY-2-OXO-4-PROPYL-2H-CHROMEN-8-YL)METHYL]AMINO}-4-METHYLPENTANOIC ACID	2-{[(7-HYDROXY-2-OXO-4-PROPYL-2H-CHROMEN-8-YL)METHYL]AMINO}-4-METHYLPENTANOIC ACID;EiM07-17286;AKOS016376011;rac-(2R)-2-[(7-hydroxy-2-oxo-4-propyl-chromen-8-yl)methylamino]-4-methyl-pentanoic acid	347.173273	2.9396400000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_D8_id
YFFNYRYAYAGABL-HNNXBMFYSA-N	YFFNYRYAYAGABL	O=C(Cc1csc(-c2ccccn2)n1)NC(CO)Cc1ccccc1	O=C(Cc1csc(-c2ccccn2)n1)N[C@H](CO)Cc1ccccc1	AKOS027474369	AKOS027474369;2-[2-(2-pyridyl)thiazol-4-yl]-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]acetamide	353.119798	1.97796	positive	otavapep	pluskal_iocb_peptide_Peptide01_D9_id
OPLIOEGOJSQEKG-UHFFFAOYSA-N	OPLIOEGOJSQEKG	CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O	CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O	STK717297	STK717297;AKOS005533631;N-[(4,7-dimethoxy-1H-indol-2-yl)carbonyl]norleucine;2-[(4,7-DIMETHOXY-1H-INDOL-2-YL)FORMAMIDO]HEXANOIC ACID;2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]hexanoic acid	334.152872	1.1503499999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_D9_id
RVDSMTWQSNUNLV-XLDIYJRPSA-N	RVDSMTWQSNUNLV	CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(C(=O)O)c1ccccc1)c2C	CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)c1ccccc1)c2C	AKOS004937248	AKOS004937248;2-{2-[(4-BUTYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}-2-PHENYLACETIC ACID;rac-(2S)-2-[2-(4-butyl-8-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]-2-phenyl-acetic acid	437.183838	3.998350000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_D9_id
CSLIXMAUQZQTPQ-KRWDZBQOSA-N	CSLIXMAUQZQTPQ	O=C(Cn1nc2CCCCCc2cc1=O)NC(CO)Cc1ccccc1	O=C(Cn1nc2CCCCCc2cc1=O)N[C@H](CO)Cc1ccccc1	AKOS027474826	AKOS027474826;N-(1-HYDROXY-3-PHENYLPROPAN-2-YL)-2-{3-OXO-2H,3H,5H,6H,7H,8H,9H-CYCLOHEPTA[C]PYRIDAZIN-2-YL}ACETAMIDE;2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]acetamide	355.189592	1.9677599999999995	positive	otavapep	pluskal_iocb_peptide_Peptide01_D9_id
MAZNTMSQDCJWIO-UHFFFAOYSA-N	MAZNTMSQDCJWIO	CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O	CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O	N-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoyl}norleucine	N-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoyl}norleucine;1008202-80-9;EiM07-16926;AKOS016390215;2-{2-[(8-METHYL-2-OXO-4-PROPYL-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}HEXANOIC ACID;2-[2-(8-methyl-2-oxo-4-propyl-chromen-7-yl)oxypropanoylamino]hexanoic acid	403.199488	3.4804600000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_D9_id
LFOWBFBGLMRIJH-UHFFFAOYSA-N	LFOWBFBGLMRIJH	COCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21	COCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21	N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-2-carboxamide	N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-2-carboxamide;1435999-81-7;EiM08-29853;AKOS025144505;N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)indole-2-carboxamide	361.179027	2.775240000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D9_id
RBUPUMFZZDPXIV-FQEVSTJZSA-N	RBUPUMFZZDPXIV	Cc1c(C)c2c(cc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)oc1=O	Cc1c(C)c2c(cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)oc1=O	MLS001076813	MLS001076813;CHEMBL1877548;HMS2269H20;EiM07-17007;STL460741;AKOS004937383;SMR000646599;AB00864062-06;N-{[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-tryptophan;rac-(2S)-2-[[2-(3,4-dimethyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid	434.147786	2.49855	both	otavapep	pluskal_iocb_peptide_Peptide01_D9_id
GIKCUEHLDPVECM-UHFFFAOYSA-N	GIKCUEHLDPVECM	COc1c(NC(C)=O)cc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1	COc1c(NC(C)=O)cc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1	STK983501	STK983501;AKOS005646945;Z45689437;N-(5-{[2-(1H-indol-3-yl)ethyl]sulfamoyl}-2-methoxyphenyl)acetamide;N-[5-[2-(1H-indol-3-yl)ethylsulfamoyl]-2-methoxy-phenyl]acetamide	387.125277	1.2217400000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D9_id
OTGCNLMXRLINMR-UHFFFAOYSA-N	OTGCNLMXRLINMR	CCC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O	CCC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O	SCHEMBL16713748	SCHEMBL16713748;EiM07-18179;AKOS005560342;AKOS016379468;2-{2-[(4-CHLOROPHENYL)FORMAMIDO]-3-(2-OXO-1,2-DIHYDROQUINOLIN-4-YL)PROPANAMIDO}BUTANOIC ACID;2-[[2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid	455.124798	2.8640500000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D10_id
KOXUUBHWOZPUOW-UHFFFAOYSA-N	KOXUUBHWOZPUOW	Cc1ccccc1Nc1c2cnn(C)c2nc(N2CCN(CCO)CC2)n1	Cc1ccccc1Nc1c2cnn(C)c2nc(N2CCN(CCO)CC2)n1	887213-16-3	887213-16-3;2-(4-(1-methyl-4-(o-tolylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl)ethanol;2-[4-[1-methyl-4-(2-methylanilino)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol;STK890931;AKOS002312677;CCG-330066;SR-01000019776;SR-01000019776-1;F2031-0505;2-(4-{1-METHYL-4-[(2-METHYLPHENYL)AMINO]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-6-YL}PIPERAZIN-1-YL)ETHAN-1-OL;2-(4-{1-methyl-4-[(2-methylphenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}piperazin-1-yl)ethanol	367.212058	-0.0953399999999988	positive	otavapep	pluskal_iocb_peptide_Peptide01_D10_id
HOBFSNNENNQQIU-JTQLQIEISA-N	HOBFSNNENNQQIU	CC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1	CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1	Boc-Phg-OH	Boc-Phg-OH;2900-27-8;Boc-L-Phenylglycine;(S)-2-((tert-Butoxycarbonyl)amino)-2-phenylacetic acid;Boc-L-Phg-OH;(S)-BOC-L-PHENYLGLYCINE;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;N-(tert-Butoxycarbonyl)-L-2-phenylglycine;(S)-2-(tert-butoxycarbonylamino)-2-phenylacetic acid;Boc-L-alpha-phenylglycine;N-BOC-L-ALPHA-PHENYLGLYCINE;MFCD00065588;Boc-L-a-phenylglycine;N-Boc-L-phenyl glycine;N-Boc-L-2-phenylglycine;SCHEMBL264362;CHEMBL5022501;DTXSID30451804;HOBFSNNENNQQIU-JTQLQIEISA-N;(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid;AKOS015924161;Boc-Phg-OH, >=99.0% (T);CS-W012629;HY-W011913;AS-12739;(S)-N-tert-butoxycarbonyl-2-phenylglycine;B3211;N-alpha-(t-Butyloxycarbonyl)-L-phenylglycine;EN300-30946;M03228;(S)-Tert-Butoxycarbonylamino-Phenyl-Acetic Acid;A819716;(S)-2-tert-butoxycarbonylamino-2-phenylacetic acid;J-017350;(s)-2-[(t-butoxycarbonyl)amino]-2-phenylacetic acid;(2s)-[(tert-butoxycarbonyl)amino](phenyl)ethanoic acid;Z317062680;rac-(2S)-2-(tert-butoxycarbonylamino)-2-phenyl-acetic acid	251.115758	2.2822900000000006	negative	otavapep	pluskal_iocb_peptide_Peptide01_D10_id
UOFFMXOFBLMMIF-UHFFFAOYSA-N	UOFFMXOFBLMMIF	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1c(Cl)cc(Cl)cc1	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1c(Cl)cc(Cl)cc1	CHEMBL1449116	CHEMBL1449116;HMS1797L22;AKOS001656512;AKOS016312424;NCGC00099124-01;METHYL 2-[2-(2,4-DICHLOROPHENOXY)ACETAMIDO]-3-(1H-INDOL-3-YL)PROPANOATE;methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate	420.064362	2.808460000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D10_id
LUBOSQIBAGDMFD-HYARGMPZSA-N	LUBOSQIBAGDMFD	O=C(O)c1ccccc1NN=Cc1ccccc1OCc1ccccc1	O=C(O)c1ccccc1N/N=C/c1ccccc1OCc1ccccc1	MFCD02245998	MFCD02245998;AKOS016370761;2-[(2E)-2-[(2-benzyloxyphenyl)methylene]hydrazino]benzoic acid	346.131742	3.402650000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_D10_id
WKGNRPVVXGGWCM-UHFFFAOYSA-N	WKGNRPVVXGGWCM	C=CCc1ccccc1OCC(O)CN1C(C)CCCC1C	C=CCc1ccccc1OCC(O)CN1C(C)CCCC1C	1-(2,6-dimethylpiperidyl)-3-(2-prop-2-enylphenoxy)propan-2-ol	1-(2,6-dimethylpiperidyl)-3-(2-prop-2-enylphenoxy)propan-2-ol;110808-03-2;Oprea1_352642;Oprea1_704072;STK547644;AKOS000581080;AKOS016287410;EU-0039713;1-(2,6-dimethylpiperidin-1-yl)-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol;1-(2-allylphenoxy)-3-(2,6-dimethyl-1-piperidyl)propan-2-ol	303.219829	2.900580000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_D10_id
UMKOCBBZVRFCDQ-UHFFFAOYSA-N	UMKOCBBZVRFCDQ	COc1c(OCCCc2ccccc2)cc(CCC(=O)O)cc1	COc1c(OCCCc2ccccc2)cc(CCC(=O)O)cc1	MFCD09707091	MFCD09707091;STL451235;AKOS016384929;3-[4-methoxy-3-(3-phenylpropoxy)phenyl]propanoic acid	314.151809	2.6897600000000006	negative	otavapep	pluskal_iocb_peptide_Peptide01_D10_id
MICRODNJZKNSMX-UHFFFAOYSA-N	MICRODNJZKNSMX	CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O	CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O	CBMicro_003803	CBMicro_003803;SMSF0019108;AKOS002378950;CB05598;BIM-0003584.P001;SR-01000231336;SR-01000231336-1;ETHYL 2-{[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-3-PHENYLPROPANOYL]AMINO}-4-METHYLPENTANOATE;ethyl 2-[[2-(1,3-dioxoisoindolin-2-yl)-3-phenyl-propanoyl]amino]-4-methyl-pentanoate	436.199822	2.823770000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_D10_id
KOVKWTFYWXJUNN-UHFFFAOYSA-N	KOVKWTFYWXJUNN	COC(=O)c1c(C)c2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2s1	COC(=O)c1c(C)c2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2s1	AKOS002253250	AKOS002253250;methyl 5-methyl-4-(4-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate	391.099062	3.098340000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_D11_id
UEKRAIRTUUNEFR-UHFFFAOYSA-N	UEKRAIRTUUNEFR	Fc1c(Cl)cc(Nc2nc(N3CCOCC3)nc(Nc3cc(Cl)ccc3)n2)cc1	Fc1c(Cl)cc(Nc2nc(N3CCOCC3)nc(Nc3cc(Cl)ccc3)n2)cc1	898630-60-9	898630-60-9;N2-(3-CHLORO-4-FLUOROPHENYL)-N4-(3-CHLOROPHENYL)-6-(MORPHOLIN-4-YL)-1,3,5-TRIAZINE-2,4-DIAMINE;C19H17Cl2FN6O;AKOS016397648;F2703-0288;N2-(3-chloro-4-fluorophenyl)-N4-(3-chlorophenyl)-6-morpholino-1,3,5-triazine-2,4-diamine;2-N-(3-chloro-4-fluorophenyl)-4-N-(3-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;N2-(3-chloro-4-fluoro-phenyl)-N4-(3-chlorophenyl)-6-morpholino-1,3,5-triazine-2,4-diamine	434.082493	2.7382500000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D11_id
XCYTZOCEXQDONL-UHFFFAOYSA-N	XCYTZOCEXQDONL	COc1c(OC)cc(Cc2cc(OC)c(OC)cc2CCN)c(CCN)c1	COc1c(OC)cc(Cc2cc(OC)c(OC)cc2CCN)c(CCN)c1	MFCD13967167	"MFCD13967167;STL484231;AKOS021648932;2,2'-[methanediylbis(4,5-dimethoxybenzene-2,1-diyl)]diethanamine;""2-[2-[[2-(2-aminoethyl)-4,5-dimethoxy-phenyl]methyl]-4,5-dimethoxy-phenyl]ethanamine;dihydrochloride"""	374.220557	0.2457200000000031	positive	otavapep	pluskal_iocb_peptide_Peptide01_D11_id
ATEOULBATLXMHD-UHFFFAOYSA-N	ATEOULBATLXMHD	O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1	O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1	2-[(4-fluorophenyl)formamido]-3-phenylpropanoic acid	2-[(4-fluorophenyl)formamido]-3-phenylpropanoic acid;92010-72-5;2-[(4-fluorobenzoyl)amino]-3-phenylpropanoic acid;Oprea1_359856;SCHEMBL2975803;AKOS000134327;AKOS016044990;Z85881018;2-[(4-fluorobenzoyl)amino]-3-phenyl-propanoic acid	287.095772	2.14198	both	otavapep	pluskal_iocb_peptide_Peptide01_D11_id
YZIPZLYLZBPJEU-UHFFFAOYSA-N	YZIPZLYLZBPJEU	O=C(NCCc1csc(-c2cnccc2)n1)C(c1ccccc1)c1ccccc1	O=C(NCCc1csc(-c2cnccc2)n1)C(c1ccccc1)c1ccccc1	AKOS005584886	AKOS005584886;2,2-diphenyl-N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)acetamide;2,2-diphenyl-N-[2-[2-(3-pyridyl)thiazol-4-yl]ethyl]acetamide	399.140533	4.151750000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_D11_id
KSMTVFGHZLZWLD-UHFFFAOYSA-N	KSMTVFGHZLZWLD	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(C(=O)O)c2)n1	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(C(=O)O)c2)n1	AKOS024459043	AKOS024459043;2-[[2-(3-carboxyanilino)-6-methyl-pyrimidin-4-yl]amino]benzoic acid	364.117155	1.98205	both	otavapep	pluskal_iocb_peptide_Peptide01_D11_id
XFPQZAZPQGKJOI-UHFFFAOYSA-N	XFPQZAZPQGKJOI	COC(=O)Nc1c(-c2ccccc2)nc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)s1	COC(=O)Nc1c(-c2ccccc2)nc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)s1	Oprea1_655863	Oprea1_655863;AKOS002386095;methyl N-(2-{5-[(methoxycarbonyl)amino]-4-phenyl-1,3-thiazol-2-yl}-4-phenyl-1,3-thiazol-5-yl)carbamate;methyl N-[2-[5-(methoxycarbonylamino)-4-phenyl-thiazol-2-yl]-4-phenyl-thiazol-5-yl]carbamate	466.076947	4.055920000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_D11_id
BFYSIYWEMZAFCB-INIZCTEOSA-N	BFYSIYWEMZAFCB	O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1	O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1	Oprea1_805305	Oprea1_805305;SCHEMBL22500283;STK921499;AKOS016402493;N-[(4-bromophenyl)sulfonyl]-L-tryptophan;2-(4-BROMOBENZENESULFONAMIDO)-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid	421.99359	2.31346	both	otavapep	pluskal_iocb_peptide_Peptide01_D11_id
ICUYCGSTIAGCGT-UHFFFAOYSA-N	ICUYCGSTIAGCGT	O=C(O)CC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O	O=C(O)CC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O	ChemDiv1_004230	"ChemDiv1_004230;Oprea1_797800;HMS599A06;CCG-16891;STK962872;N-(2-phenylquinazolin-4-yl)aspartic acid;""2-[(2-phenylquinazolin-4-yl)amino]butanedioic acid;hydrochloride"""	337.106256	1.44755	both	otavapep	pluskal_iocb_peptide_Peptide01_D12_id
AUTPNIOBVYNBJF-UHFFFAOYSA-N	AUTPNIOBVYNBJF	Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1	Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1	AKOS016760505	AKOS016760505;4-[[2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid	334.142976	2.59227	both	otavapep	pluskal_iocb_peptide_Peptide01_D12_id
XQVPMQPAYNYUKO-UHFFFAOYSA-N	XQVPMQPAYNYUKO	Nc1cc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)ccc1	Nc1cc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)ccc1	Oprea1_454885	Oprea1_454885;AKOS001725808;2-N-(3-aminophenyl)-4-N,4-N-diphenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;AS-871/13360368;SR-01000526838;SR-01000526838-1;N-[4-(3-aminoanilino)-6-piperidino-1,3,5-triazin-2-yl]-N,N-diphenylamine;N-[4-(3-aminoanilino)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]-N,N-diphenylamine;N4-(3-AMINOPHENYL)-N2,N2-DIPHENYL-6-(PIPERIDIN-1-YL)-1,3,5-TRIAZINE-2,4-DIAMINE;N4-(3-aminophenyl)-N2,N2-diphenyl-6-(1-piperidyl)-1,3,5-triazine-2,4-diamine	437.232794	2.9932300000000014	positive	otavapep	pluskal_iocb_peptide_Peptide01_D12_id
UZLVUDITSQQQCS-UHFFFAOYSA-N	UZLVUDITSQQQCS	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc(C)c(Cl)cc1	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc(C)c(Cl)cc1	CHEMBL1513915	CHEMBL1513915;HMS1795G08;AKOS001596524;AKOS016311826;NCGC00098208-01;ethyl 2-[[2-(4-chloro-3-methyl-phenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate	414.134635	2.798870000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D12_id
SPWALZPBOHMQGX-FQEVSTJZSA-N	SPWALZPBOHMQGX	CCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2	CCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2	EiM07-16825	EiM07-16825;AKOS004937376;956044-15-8;(2-((4-ethyl-2-oxo-2H-chromen-7-yl)oxy)acetyl)-L-tryptophan;(2S)-2-({2-[(4-ETHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETYL}AMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-(4-ethyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid	434.147786	2.4988200000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_D12_id
CQXLUOBEGPYZJL-UHFFFAOYSA-N	CQXLUOBEGPYZJL	Cc1cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)cc1	Cc1cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)cc1	AKOS016391340	AKOS016391340;N-(2,5-dimethylphenyl)-4,6-dimorpholino-1,3,5-triazin-2-amine	370.211724	0.2733800000000015	positive	otavapep	pluskal_iocb_peptide_Peptide01_D12_id
MVCXIXUUVBTJDM-UHFFFAOYSA-N	MVCXIXUUVBTJDM	Cc1c(C(Nc2ccccc2)c2cnccc2)c2ccccc2[nH]1	Cc1c(C(Nc2ccccc2)c2cnccc2)c2ccccc2[nH]1	514186-37-9	514186-37-9;N-[(2-methyl-1H-indol-3-yl)(pyridin-3-yl)methyl]aniline;N-((2-methyl-1H-indol-3-yl)(pyridin-3-yl)methyl)aniline;F1310-0266;N-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline;STK964199;AKOS000806564;AKOS016055475;Z56971124;N-[(2-methyl-1H-indol-3-yl)-(3-pyridyl)methyl]aniline	313.157898	4.099660000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_D12_id
AUVNQHSNKVZPBG-UHFFFAOYSA-N	AUVNQHSNKVZPBG	O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O	Oprea1_641199	Oprea1_641199;MLS002253007;CHEMBL1716074;HMS3090G05;AKOS002345309;SMR001315337;Z24126177;3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-phenyl-chromen-7-yl)oxyacetyl]amino]propanoic acid	482.147786	3.2781100000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D12_id
AKGUUTOJDVYTKL-UHFFFAOYSA-N	AKGUUTOJDVYTKL	CCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2C	CCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2C	1214101-41-3	1214101-41-3;N-{[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-5-hydroxytryptophan;2-(2-((4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;2-{2-[(4-ETHYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}-3-(5-HYDROXY-1H-INDOL-3-YL)PROPANOIC ACID;EiM07-29404;STL464220;AKOS016390190;2-[[2-(4-ethyl-8-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid	464.158351	1.99572	both	otavapep	pluskal_iocb_peptide_Peptide01_D13_id
WOCBKNXKPPFANO-UHFFFAOYSA-N	WOCBKNXKPPFANO	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(N3CCCCC3)cc2)n1	Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(N3CCCCC3)cc2)n1	AKOS025142292	AKOS025142292;2-[[6-methyl-2-[4-(1-piperidyl)anilino]pyrimidin-4-yl]amino]benzoic acid	403.200825	2.9482500000000016	missing	otavapep	pluskal_iocb_peptide_Peptide01_D13_id
PSHBMOISPANOCB-UHFFFAOYSA-N	PSHBMOISPANOCB	CC1=C(C(N)=O)C(c2cc3c(cc2)OCO3)n2nc(CCCO)nc2N1	CC1=C(C(N)=O)C(c2cc3c(cc2)OCO3)n2nc(CCCO)nc2N1	Oprea1_850982	Oprea1_850982;AKOS002380087;AKOS016378272;Z1222312968;7-(1,3-benzodioxol-5-yl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide	357.143704	-0.70895	both	otavapep	pluskal_iocb_peptide_Peptide01_D13_id
IEFVFKOHASQYES-UHFFFAOYSA-N	IEFVFKOHASQYES	O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1	O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1	2-(4-chlorobenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid	2-(4-chlorobenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;MLS000775911;SMR000371031;N-[(4-chlorophenyl)sulfonyl]tryptophan;SR-01000404569;2-(4-Chloro-benzenesulfonylamino)-3-(1H-indol-3-yl)-propionic acid;C17H15ClN2O4S;Oprea1_361233;CHEMBL1545762;HMS2692F12;2-(4-Chloro-benzenesulfonylamino)-3-(1H-indol-3-yl)propionic acid;BBL028890;MFCD00709349;STL025267;AKOS000116572;AKOS016044995;((4-Chlorophenyl)sulfonyl)-DL-tryptophan;VS-09017;EU-0002039;EN300-05215;SR-01000404569-1;SR-01000404569-3;Z45636969;2-(4-chlorophenylsulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-[(4-chlorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid	378.044106	2.2043600000000003	negative	otavapep	pluskal_iocb_peptide_Peptide01_D13_id
SDVIBAGEZPWWFT-UHFFFAOYSA-N	SDVIBAGEZPWWFT	O=C(NCCc1c[nH]c2ccccc12)c1nn(C2CCS(=O)(=O)C2)c(-c2cccs2)c1	O=C(NCCc1c[nH]c2ccccc12)c1nn(C2CCS(=O)(=O)C2)c(-c2cccs2)c1	AKOS004932985	AKOS004932985;1-(11-DIOXO-1LAMBDA6-THIOLAN-3-YL)-N-[2-(1H-INDOL-3-YL)ETHYL]-5-(THIOPHEN-2-YL)-1H-PYRAZOLE-3-CARBOXAMIDE;1-(1,1-dioxothiolan-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-(2-thienyl)pyrazole-3-carboxamide	454.113333	2.5071400000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_D13_id
VBZKTKSXUUPPES-KRWDZBQOSA-N	VBZKTKSXUUPPES	COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1	COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	N-[(4-methoxyphenyl)sulfonyl]tryptophan	N-[(4-methoxyphenyl)sulfonyl]tryptophan;Oprea1_074747;(2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid;AKOS016385917;AQ-390/40881367;3-(1H-INDOL-3-YL)-2-(4-METHOXYBENZENESULFONAMIDO)PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid	374.093643	1.0971499999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_D13_id
SOHLZANWVLCPHK-LBPRGKRZSA-N	SOHLZANWVLCPHK	CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O	Boc-Asp(OBzl)-OH	Boc-Asp(OBzl)-OH;7536-58-5;Boc-L-aspartic acid 4-benzyl ester;(S)-4-(Benzyloxy)-2-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid;N-Boc-L-aspartic Acid 4-Benzyl Ester;(2S)-4-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid;Boc-L-Asp(OBn)-OH;Boc-L-Aspartic acid-4-benzyl ester;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;N-(tert-Butoxycarbonyl)-L-aspartic acid 4-benzyl ester;L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(phenylmethyl) ester;Aspartic acid, N-carboxy-, 4-benzyl N-tert-butyl ester, L-;MFCD00065564;4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid;Boc-L-Asp(OBzl)-OH;N-tert-Butoxycarbonyl-L-aspartic acid .beta.-benzyl ester;(2S)-4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid;t-Butyloxycarbonylaspartic acid alpha-benzyl ester;Boc-L-asparticacid4-benzylester;4-Benzyl N-(tert-Butoxycarbonyl)-L-aspartate;NSC-118538;51186-58-4;boc-aspartic acid beta-benzyl ester;Boc-Asp(Bzl)-OH;BOC-Asp(OBzl);Boc-Asp(OBn)-OH;Boc-Asp-(OBzl)-OH;N-alpha-t-BOC-L-aspartic-beta-benzyl ester;LQ5UR33F4Q;SCHEMBL84710;4-Benzyl N-Boc-L-aspartate;MLS000686264;SCHEMBL344669;CHEMBL1299590;DTXSID40884402;HMS2629N19;Boc-L-aspartic acid b-benzyl ester;HY-Z0615;STK014529;AKOS000491316;AKOS015922891;NCGC00245870-01;NCGC00245870-02;AC-15060;AS-14197;beta-Benzyl N-tert-butoxycarbonylaspartate;SMR000313107;B1628;CS-0020431;EN300-204848;F14855;M03266;AB00620016-07;N-Alpha-t-Boc-L-aspartic acid beta-benzyl ester;SR-01000084220;N-(t-butoxycarbonyl)-L-aspartic acid 4-benzyl ester;N-(tert-butoxycarbonyl)aspartic acid-4-benzyl ester;o-Benzyl-N-(tert-butoxycarbonyl)-4-oxohomoserine #;Q-101783;SR-01000084220-1;N-(t-butyloxycarbonyl)-L-aspartic acid 4-benzyl ester;(S)-2-t-butoxycarbonylamino-succinic acid 4-benzyl ester;(S)-2-tert-butoxycarbonylamino-succinic acid 4-benzyl ester;Boc-Asp(OBzl)-OH, >=99.0% (sum of enantiomers, HPLC);N-alpha-t-Butyloxycarbonyl-L-aspartic acid beta-benzyl ester;(s)-4-(benzyloxy)-2-(tert-butoxycarbonylamino)-4-oxobutanoic acid;N-((1,1-Dimethylethoxy)carbonyl)-L-aspartic acid, 4-(phenylmethyl)ester;(2S)-4-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid (non-preferred name);rac-(2S)-4-benzyloxy-2-(tert-butoxycarbonylamino)-4-oxo-butanoic acid	323.136887	2.04309	negative	otavapep	pluskal_iocb_peptide_Peptide01_D13_id
YOFNWFOOKXAPNR-UHFFFAOYSA-N	YOFNWFOOKXAPNR	O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O	O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O	N-cyclohexyl-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanamide	N-cyclohexyl-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanamide;294655-18-8;Cambridge id 5140196;Oprea1_162310;Oprea1_434438;SCHEMBL3455646;AKOS000574673;AKOS016311592;AB00074332-01;F3096-1338;N-cyclohexyl-2-(1,3-dioxoisoindolin-2-yl)-3-phenylpropanamide;N~1~-CYCLOHEXYL-2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-3-PHENYLPROPANAMIDE;N-cyclohexyl-2-(1,3-dioxoisoindolin-2-yl)-3-phenyl-propanamide	376.178693	3.178670000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_D13_id
QNWFAURSCKVMKF-UHFFFAOYSA-N	QNWFAURSCKVMKF	O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(C(=O)O)c([N+](=O)[O-])ccc1	O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(C(=O)O)c([N+](=O)[O-])ccc1	683249-53-8	683249-53-8;2-nitro-6-((4-phenoxyphenyl)carbamoyl)benzoic acid;2-nitro-6-[(4-phenoxyphenyl)carbamoyl]benzoic acid;Oprea1_290095;Oprea1_513887;AKOS001425243;F1107-0305;Z283687034	378.085186	2.54214	both	otavapep	pluskal_iocb_peptide_Peptide01_D14_id
YGUBFAWPPZARGU-QGZVFWFLSA-N	YGUBFAWPPZARGU	NC(=O)NCCCC(NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O	EiM08-07336	EiM08-07336;STK656781;AKOS005587391;N~5~-carbamoyl-N~2~-[(2-phenyl-1H-indol-1-yl)acetyl]-D-ornithine;(2R)-5-[(AMINOCARBONYL)AMINO]-2-{[2-(2-PHENYL-1H-INDOL-1-YL)ACETYL]AMINO}PENTANOIC ACID;rac-(2R)-2-[[2-(2-phenylindol-1-yl)acetyl]amino]-5-ureido-pentanoic acid	408.179755	1.5177600000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_D14_id
GQKZKPFUFFDRPX-UHFFFAOYSA-N	GQKZKPFUFFDRPX	O=C(O)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2C(=O)O)CC1	O=C(O)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2C(=O)O)CC1	195526-67-1	195526-67-1;2-[4-(2-carboxybenzoyl)piperazine-1-carbonyl]benzoic acid;2-{[4-(2-carboxybenzoyl)-1-piperazinyl]carbonyl}benzoic acid;2,2'-(Piperazine-1,4-dicarbonyl)dibenzoic acid;CBMicro_041791;1,4-bis(2-carboxybenzoyl)piperazine;Oprea1_374962;Oprea1_753582;SCHEMBL16026538;STK025412;AKOS000486470;BIM-0041820.P001;CS-0358908;SR-01000493561;2,2'-(piperazine-1,4-diyldicarbonyl)dibenzoic acid;SR-01000493561-1	382.116486	1.46236	missing	otavapep	pluskal_iocb_peptide_Peptide01_D14_id
ZOFWCEZQCXHZBE-UHFFFAOYSA-N	ZOFWCEZQCXHZBE	COc1c(NC(=O)c2ccccc2)cc(OC)c(NC2=NS(=O)(=O)c3ccccc23)c1	COc1c(NC(=O)c2ccccc2)cc(OC)c(NC2=NS(=O)(=O)c3ccccc23)c1	CHEMBL4960437	CHEMBL4960437;AKOS001712332;SR-01000150715;SR-01000150715-1;N-{4-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-2,5-dimethoxyphenyl}benzamide;N-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2,5-dimethoxy-phenyl]benzamide	437.104542	1.61363	both	otavapep	pluskal_iocb_peptide_Peptide01_D14_id
LHZRJEOMDFKIJM-LBPRGKRZSA-N	LHZRJEOMDFKIJM	CC(C)(C)OC(=O)NC(CN)Cc1ccccc1	CC(C)(C)OC(=O)N[C@H](CN)Cc1ccccc1	146552-72-9	146552-72-9;(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate;TERT-BUTYL N-[(2S)-1-AMINO-3-PHENYLPROPAN-2-YL]CARBAMATE;Carbamic acid, N-[(1S)-1-(aminomethyl)-2-phenylethyl]-, 1,1-dimethylethyl ester;MFCD09885896;(2S)-2-(tert-butoxycarbonylamino)-3-phenylpropylamine;(S)-2-(Boc-amino)-3-phenylpropylamine;Carbamic acid,[(1S)-1-(aminomethyl)-2-phenylethyl]-, 1,1-dimethylethyl ester;V2GLQ7NR6F;SCHEMBL272844;DTXSID40439673;LHZRJEOMDFKIJM-LBPRGKRZSA-N;WFA55272;AKOS015945927;DS-5696;C72784;EN300-6201461;(S)-tert-Butyl(1-amino-3-phenylpropan-2-yl)carbamate;tert-Butyl ((S)-1-amino-3-phenylpropan-2-yl)carbamate;((S)-2-Amino-1-benzyl-ethyl)-carbamic acid tert-butyl ester;((S)-1-aminomethyl-2-phenyl-ethyl)-carbamic acid tert-butyl ester;1,1-dimethylethyl [(1S)-2-amino-1-(phenylmethyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(aminomethyl)-2-phenyl-ethyl]carbamate	250.168128	2.02639	positive	otavapep	pluskal_iocb_peptide_Peptide01_D14_id
NCFDHJXHUVOVIO-HNNXBMFYSA-N	NCFDHJXHUVOVIO	CN(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCCC1	CN(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1	CHEMBL4926568	CHEMBL4926568;AKOS027475300;1,1-dimethyl-3-[rac-(1S)-1-benzyl-2-oxo-2-(1-piperidyl)ethyl]urea	303.194677	1.82669	positive	otavapep	pluskal_iocb_peptide_Peptide01_D14_id
ROULWRMXSWNHGI-PLRJNAJWSA-N	ROULWRMXSWNHGI	COc1ccccc1N1CCN(N=Cc2cc(Oc3ccccc3)ccc2)CC1	COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1	AKOS000555223	AKOS000555223;(Z)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-phenoxyphenyl)methanimine	387.194677	2.8210500000000014	positive	otavapep	pluskal_iocb_peptide_Peptide01_D14_id
HWOAUGQTFDWNRW-KRWDZBQOSA-N	HWOAUGQTFDWNRW	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2Cl)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1	AKOS005591477	AKOS005591477;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-2-chloro-benzamide	383.103669	3.071480000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D14_id
PAZBSRFVUKUHBZ-UHFFFAOYSA-N	PAZBSRFVUKUHBZ	CCOc1c(OC)cc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1	AKOS001533489	AKOS001533489;AKOS016325387;5-bromo-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide;5-bromo-N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide	482.084119	3.9752300000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_D15_id
JDVZHPMRYWGCKX-UHFFFAOYSA-N	JDVZHPMRYWGCKX	O=C(NCCc1c[nH]c2ccccc12)c1cc2c(cco2)n1Cc1ccccc1	O=C(NCCc1c[nH]c2ccccc12)c1cc2c(cco2)n1Cc1ccccc1	AKOS005660571	AKOS005660571;4-benzyl-N-[2-(1H-indol-3-yl)ethyl]furo[3,2-b]pyrrole-5-carboxamide	383.163377	3.715430000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_D15_id
AJJHWJZAMWDEKK-UHFFFAOYSA-N	AJJHWJZAMWDEKK	COc1cc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc(OC)c1OC	COc1cc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc(OC)c1OC	Oprea1_269585	Oprea1_269585;Oprea1_856965;isoquinolin-1-yl(phenyl)methyl 3,4,5-trimethoxybenzoate;STK976725;AKOS000808239;AKOS016290573;SR-01000445580;SR-01000445580-1;Z56174639;[1-isoquinolyl(phenyl)methyl] 3,4,5-trimethoxybenzoate	429.157623	3.2272200000000018	positive	otavapep	pluskal_iocb_peptide_Peptide01_D15_id
WJDFWUVDGLRKRN-KRWDZBQOSA-N	WJDFWUVDGLRKRN	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1	STK659762	STK659762;AKOS005590110;N-(5-methyl-1,2-oxazol-3-yl)-Nalpha-(phenylcarbonyl)-L-phenylalaninamide;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]benzamide	349.142641	2.4180800000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D15_id
OFMDGDNFSFVBTC-UHFFFAOYSA-N	OFMDGDNFSFVBTC	COc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1	COc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1	HMS3456K14	HMS3456K14;N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-(4-methoxyphenoxy)acetamide;AKOS002335722;AKOS016326698;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-2-(4-methoxyphenoxy)acetamide	400.178693	3.040940000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D15_id
BLIJYYDMRNNJLZ-UHFFFAOYSA-N	BLIJYYDMRNNJLZ	COc1ccc(Nc2nc(Nc3c(C)ccc(Cl)c3)nc(N3CCOCC3)n2)cc1	COc1ccc(Nc2nc(Nc3c(C)ccc(Cl)c3)nc(N3CCOCC3)n2)cc1	946209-04-7	946209-04-7;N2-(5-chloro-2-methylphenyl)-N4-(4-methoxyphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine;N2-(5-CHLORO-2-METHYLPHENYL)-N4-(4-METHOXYPHENYL)-6-(MORPHOLIN-4-YL)-1,3,5-TRIAZINE-2,4-DIAMINE;AKOS016392459;F2490-0361;2-N-(5-chloro-2-methylphenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;N2-(5-chloro-2-methyl-phenyl)-N4-(4-methoxyphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine	426.157102	1.7456499999999997	positive	otavapep	pluskal_iocb_peptide_Peptide01_D15_id
VMWPZNUUHUVDSP-UHFFFAOYSA-N	VMWPZNUUHUVDSP	CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O	CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O	((4-(tert-butyl)phenyl)sulfonyl)methionine	((4-(tert-butyl)phenyl)sulfonyl)methionine;1393654-69-7;2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid;AKOS000813599;AKOS016387098;F9995-0700;2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanyl-butanoic acid	345.10685	2.30598	negative	otavapep	pluskal_iocb_peptide_Peptide01_D15_id
OBLDFJBGOLAETJ-UHFFFAOYSA-N	OBLDFJBGOLAETJ	COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1	COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1	SCHEMBL9830091	SCHEMBL9830091;AKOS015861819;2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]-4-methylsulfanyl-butanoic acid	340.109293	0.2303800000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_D15_id
FRUWYQSYVKOWAI-UHFFFAOYSA-N	FRUWYQSYVKOWAI	CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)n1	CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)n1	AKOS015861176	AKOS015861176;N-[1-benzyl-2-(4-fluoroanilino)-2-oxo-ethyl]-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide	444.082303	3.3727600000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_D16_id
MBNYXWWYELYPEF-UHFFFAOYSA-N	MBNYXWWYELYPEF	O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2ccc(O)cc2)N1Cc1cc2c(cc1)OCO2	O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2ccc(O)cc2)N1Cc1cc2c(cc1)OCO2	AKOS002332926	AKOS002332926;AKOS016325019;5-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1h)-one;5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one	441.132471	1.5135	both	otavapep	pluskal_iocb_peptide_Peptide01_D16_id
DJSBYOCVGPTSDU-GOSISDBHSA-N	DJSBYOCVGPTSDU	Cc1c(CCC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2	Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2	AKOS004937843	AKOS004937843;rac-(2R)-2-[3-(7-hydroxy-4-methyl-2-oxo-chromen-3-yl)propanoylamino]-3-phenyl-propanoic acid	395.136887	2.39665	both	otavapep	pluskal_iocb_peptide_Peptide01_D16_id
WYQXAKSATMQYJT-UHFFFAOYSA-N	WYQXAKSATMQYJT	CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1	CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1	AKOS015861449	AKOS015861449;N-[1-benzyl-2-oxo-2-(p-tolylmethylamino)ethyl]-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide	454.123025	3.4909700000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_D16_id
VPJGZDBIUDOXKS-UHFFFAOYSA-N	VPJGZDBIUDOXKS	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1	STL217637	STL217637;AKOS015860393;methyl N-[(4-methoxyphenyl)carbonyl]-beta-alanylleucinate;methyl 2-[3-[(4-methoxybenzoyl)amino]propanoylamino]-4-methyl-pentanoate	350.184172	1.0018800000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_D16_id
UVCVDKPRUSJHPG-UHFFFAOYSA-N	UVCVDKPRUSJHPG	CCOc1c(OC)cc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1	N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzamide	N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzamide;AKOS002326714;AKOS016325488;N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]benzamide	414.194343	3.6197300000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_D16_id
SKAWDTAMLOJQNK-LBPRGKRZSA-N	SKAWDTAMLOJQNK	CCOC(=O)C(Cc1ccc(O)cc1)NC(C)=O	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O	840-97-1	840-97-1;Ethyl N-acetyl-L-tyrosinate;Ac-Tyr-OEt;N-ACETYL-L-TYROSINE ETHYL ESTER;(S)-Ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate;ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;N-Acetyl-L-tyrosine ethyl ester monohydrate;L-Tyrosine, N-acetyl-, ethyl ester;Ethyl N-alpha-acetyl-tyrosinate;Ethyl acetyl-l-tyrosinate;acetyltyrosine ethyl ester;CHEBI:28828;N-Acetyltyrosine ethyl ester;Ethyl acetyltyrosine;EINECS 212-663-5;MFCD00002389;NSC 64725;NSC 87506;Ethyl acetyltyrosinate;Tyrosine, N-acetyl-, ethyl ester, L-;L-ATEE;Acetyl-L-tyrosine ethyl ester;N-Acetyl-L-tyrosyl ethyl ester;N-Acetyltyrosine ethyl ester monohydrate;L-Tyrosine, N-acetyl-, ethyl ester, monohydrate;L-Tyrosine, N-acetyl-, ethyl ester, hydrate (1:1);Ac-Tyr.OEt;N-Acetyl-L-Tyrosineethylestermonohydrate;N-Acetyl-L-tyrosine ethyl;N-acetyl tyrosine ethylester;n-acetyl tyrosine ethyl ester;SCHEMBL468756;CHEMBL3278820;DTXSID20877256;SKAWDTAMLOJQNK-LBPRGKRZSA-N;AMY25349;AKOS016844077;HY-W236261;AS-68931;A0118;CS-0298722;Ethyl N-acetyl-L-tyrosinate (Ac-L-Tyr-OEt);C01657;D87592;EN300-302678;(S)-Ethyl2-acetamido-3-(4-hydroxyphenyl)propanoate;W-106602;Q27103918	251.115758	0.48538	positive	otavapep	pluskal_iocb_peptide_Peptide01_D16_id
AMSKNBCNDMHFOW-UHFFFAOYSA-N	AMSKNBCNDMHFOW	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	AKOS015861314	AKOS015861314;methyl 3-[[2-[(4-methylbenzoyl)amino]-3-phenyl-propanoyl]amino]propanoate	368.173607	1.8512899999999988	both	otavapep	pluskal_iocb_peptide_Peptide01_D16_id
FBWNJXXFJVLEHB-UHFFFAOYSA-N	FBWNJXXFJVLEHB	CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1	CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1	AKOS015861838	AKOS015861838;N-[1-benzyl-2-(4-methoxyanilino)-2-oxo-ethyl]-5-chloro-2-propylsulfanyl-pyrimidine-4-carboxamide	484.133589	3.5600500000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_D17_id
NNLVYGSAQRIDLM-UHFFFAOYSA-N	NNLVYGSAQRIDLM	CCN(C(=O)c1cc(OC)ccc1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	CCN(C(=O)c1cc(OC)ccc1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	AKOS002297839	AKOS002297839;AKOS016330253;N-ethyl-N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-3-methoxy-benzamide	414.194343	3.919430000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_D17_id
IGODCUREOYTJPM-GFCCVEGCSA-N	IGODCUREOYTJPM	Cc1cc(O)c2c(C)c(CC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)oc2c1	Cc1cc(O)c2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1	CHEMBL1163263	CHEMBL1163263;BDBM50320641;AKOS016392233;(R)-2-(2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido)-5-ureidopentanoic acid;5-(CARBAMOYLAMINO)-2-[2-(5-HYDROXY-4,7-DIMETHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]PENTANOIC ACID;rac-(2R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxo-chromen-3-yl)acetyl]amino]-5-ureido-pentanoic acid	405.1536	0.5207700000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D17_id
RPZJJSJMMQZIJV-UHFFFAOYSA-N	RPZJJSJMMQZIJV	COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1	AKOS015861644	AKOS015861644;methyl 4-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-pentanoyl]amino]butanoate	390.251858	3.088580000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D17_id
JEHBARLSZOCDGF-UHFFFAOYSA-N	JEHBARLSZOCDGF	CN(C(=O)COc1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12	CN(C(=O)COc1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12	AKOS004934495	AKOS004934495;N-[(1H-INDOL-3-YL)(PHENYL)METHYL]-N-METHYL-2-PHENOXYACETAMIDE;N-[1H-indol-3-yl(phenyl)methyl]-N-methyl-2-phenoxy-acetamide	370.168128	3.794450000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_D17_id
REVXWUIMWFLUGN-UHFFFAOYSA-N	REVXWUIMWFLUGN	COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide;STL207373;AKOS002335168;AKOS016326570	370.168128	3.683440000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_D17_id
WWYPPSIJXVIHEV-IBGZPJMESA-N	WWYPPSIJXVIHEV	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc(=O)c2ccccc2[nH]1	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc(=O)c2ccccc2[nH]1	methyl rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]acetyl]amino]propanoate	methyl rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]acetyl]amino]propanoate	450.136176	2.47173	both	otavapep	pluskal_iocb_peptide_Peptide01_D17_id
ONARDHPIQUUUGO-UHFFFAOYSA-N	ONARDHPIQUUUGO	COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1	COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1	AKOS015861271	AKOS015861271;methyl 2-[[2-[(4-chlorobenzoyl)amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate	430.165935	3.275580000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D17_id
OXKCAMMVDXPMDC-UHFFFAOYSA-N	OXKCAMMVDXPMDC	CN(C(=O)c1cc([N+](=O)[O-])ccc1)C(c1cccs1)c1c[nH]c2ccccc12	CN(C(=O)c1cc([N+](=O)[O-])ccc1)C(c1cccs1)c1c[nH]c2ccccc12	STL211260	STL211260;AKOS002280874;AKOS016330463;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-3-nitrobenzamide;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-3-nitro-benzamide	391.099062	4.026040000000003	negative	otavapep	pluskal_iocb_peptide_Peptide01_D18_id
HFNRXEJBQQCPRW-UHFFFAOYSA-N	HFNRXEJBQQCPRW	CCN(C(=O)COc1ccc(OC)cc1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	CCN(C(=O)COc1ccc(OC)cc1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	AKOS002297994	AKOS002297994;AKOS016330259;N-ethyl-N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-(4-methoxyphenoxy)acetamide	444.204907	3.276930000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_D18_id
RDMAPOWZOOQNMR-UHFFFAOYSA-N	RDMAPOWZOOQNMR	Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21	Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21	CHEMBL3918057	CHEMBL3918057;AKOS001906571;CCG-170400;2-[4-(4-anilino-1-methyl-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]ethanol	353.196408	-0.3490499999999996	positive	otavapep	pluskal_iocb_peptide_Peptide01_D18_id
NPRORWLVQOCGTA-UHFFFAOYSA-N	NPRORWLVQOCGTA	COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1	AKOS015861861	AKOS015861861;methyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate	452.267508	3.864970000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_D18_id
LRHJBFSYXMNCTB-UHFFFAOYSA-N	LRHJBFSYXMNCTB	N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(-c2cccc3ccccc23)n1	N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(-c2cccc3ccccc23)n1	AKOS005184388	AKOS005184388;Z1213744895;5-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile;5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-naphthyl)oxazole-4-carbonitrile	438.169191	2.19409	positive	otavapep	pluskal_iocb_peptide_Peptide01_D18_id
LVQDZAKRVNULSR-UHFFFAOYSA-N	LVQDZAKRVNULSR	CCC(CC)C(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	CCC(CC)C(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	AKOS001544593	AKOS001544593;AKOS016329530;CCG-154611;2-ETHYL-N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYLBUTANAMIDE;2-ethyl-N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-butanamide	340.160934	4.675560000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_D18_id
ZJYIPRGQCKJXFI-MRXNPFEDSA-N	ZJYIPRGQCKJXFI	COc1c2cc(C(=O)NC(C(=O)O)c3ccc(O)cc3)[nH]c2c(OC)cc1	COc1c2cc(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)[nH]c2c(OC)cc1	AKOS004937114	AKOS004937114;(2R)-2-{[(4,7-DIMETHOXY-1H-INDOL-2-YL)CARBONYL]AMINO}-2-(4-HYDROXYPHENYL)ETHANOIC ACID;rac-(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]-2-(4-hydroxyphenyl)acetic acid	370.116486	0.5213299999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_D18_id
NNFQTNDLIJDYTQ-UHFFFAOYSA-N	NNFQTNDLIJDYTQ	CC(C)CC(NC(=O)c1nc(SCc2ccccc2)ncc1Cl)C(=O)O	CC(C)CC(NC(=O)c1nc(SCc2ccccc2)ncc1Cl)C(=O)O	STL217574	STL217574;AKOS005136571;N-{[2-(benzylsulfanyl)-5-chloropyrimidin-4-yl]carbonyl}leucine;2-[(2-benzylsulfanyl-5-chloro-pyrimidine-4-carbonyl)amino]-4-methyl-pentanoic acid	393.09139	3.4339700000000013	negative	otavapep	pluskal_iocb_peptide_Peptide01_D18_id
RMSAEMKDHBFJQK-UHFFFAOYSA-N	RMSAEMKDHBFJQK	COc1ccccc1OCC(=O)N(C)C(c1ccc(C)cc1)c1c[nH]c2ccccc12	COc1ccccc1OCC(=O)N(C)C(c1ccc(C)cc1)c1c[nH]c2ccccc12	N-[1H-indol-3-yl(4-methylphenyl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide	N-[1H-indol-3-yl(4-methylphenyl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide;912890-98-3;AKOS001544336;AKOS016329324;Z1213699889;N-[(1H-indol-3-yl)(4-methylphenyl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide;N-[1H-indol-3-yl(p-tolyl)methyl]-2-(2-methoxyphenoxy)-N-methyl-acetamide	414.194343	3.594350000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_D19_id
YIDOLWBJCRFCEK-UHFFFAOYSA-N	YIDOLWBJCRFCEK	COc1cc(C(=O)N(Cc2cccc3ccccc23)c2ccccn2)cc(OC)c1OC	COc1cc(C(=O)N(Cc2cccc3ccccc23)c2ccccn2)cc(OC)c1OC	AKOS002331376	AKOS002331376;3,4,5-TRIMETHOXY-N-[(NAPHTHALEN-1-YL)METHYL]-N-(PYRIDIN-2-YL)BENZAMIDE;3,4,5-trimethoxy-N-(1-naphthylmethyl)-N-(2-pyridyl)benzamide	428.173607	2.801920000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_D19_id
UZMZSUZCRGUKAU-ZWNOBZJWSA-N	UZMZSUZCRGUKAU	CCC(C)C(CO)NC(=O)c1n[nH]c2c1CCCCC2	CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2	AKOS027473022	AKOS027473022;AKOS032421549;AO-022/43512695;N-[(2S3R)-1-HYDROXY-3-METHYLPENTAN-2-YL]-1H4H5H6H7H8H-CYCLOHEPTA[C]PYRAZOLE-3-CARBOXAMIDE;N-[1-(hydroxymethyl)-2-methylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxamide;N-[rac-(1S,2R)-1-(hydroxymethyl)-2-methyl-butyl]-2,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxamide	279.194677	1.65127	both	otavapep	pluskal_iocb_peptide_Peptide01_D19_id
GBFHNWPMWRSODC-UHFFFAOYSA-N	GBFHNWPMWRSODC	CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O	CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O	2-[(4-chlorophenyl)formamido]-4-methylpentanoic acid	2-[(4-chlorophenyl)formamido]-4-methylpentanoic acid;1008697-93-5;2-(4-Chloro-benzoylamino)-4-methyl-pentanoic acid;2-[(4-chlorobenzoyl)amino]-4-methylpentanoic acid;MLS000571593;CHEMBL1448650;HMS2404B03;AKOS000114594;AKOS016050250;SMR000151055;CS-0218131;EN300-00204;SR-01000034955;2-[(4-chlorophenyl)formamido]-4-methylpentanoicacid;SR-01000034955-1;Z56846775;2-[(4-chlorobenzoyl)amino]-4-methyl-pentanoic acid	269.081871	2.514390000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_D19_id
XORCUXPFDRQOOR-UHFFFAOYSA-N	XORCUXPFDRQOOR	O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO	O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO	AKOS001846800	AKOS001846800;AKOS005628330;AKOS016306235;CCG-145153;Z1213668413;5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one;5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one	427.153206	2.1807200000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_D19_id
FKCVTDVCCAOPGT-INIZCTEOSA-N	FKCVTDVCCAOPGT	CC(C)(C)OC(=O)N1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1	CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	1099537-24-2	1099537-24-2;N-{[1-(tert-butoxycarbonyl)piperidin-4-yl]carbonyl}-L-phenylalanine;N-([1-(tert-Butoxycarbonyl)piperidin-4-yl]carbonyl)-l-phenylalanine;MFCD04012875;(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid;MLS000552071;CHEMBL1494032;HMS2158M17;AKOS005535532;SMR000145796;VS-12162;(2S)-2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid;4-((S)-1-Carboxy-2-phenyl-ethylcarbamoyl)-piperidine-1-carboxylic acid tert-butyl ester;rac-(2S)-2-[(1-tert-butoxycarbonylpiperidine-4-carbonyl)amino]-3-phenyl-propanoic acid	376.199822	2.3908900000000006	negative	otavapep	pluskal_iocb_peptide_Peptide01_D19_id
ZXEGXWGRLXIFAJ-UHFFFAOYSA-N	ZXEGXWGRLXIFAJ	Cc1c(CC(=O)NC(CC(C)C)c2nnc3ccccn23)c2ccccc2[nH]1	Cc1c(CC(=O)NC(CC(C)C)c2nnc3ccccn23)c2ccccc2[nH]1	2-(2-methyl-1H-indol-3-yl)-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide	2-(2-methyl-1H-indol-3-yl)-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide;1081118-96-8;STL236009;AKOS016387925	375.20591	3.158360000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D19_id
IVSKUTOMKBGCKL-UHFFFAOYSA-N	IVSKUTOMKBGCKL	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cc(OC)c(OC)cc1	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cc(OC)c(OC)cc1	AKOS015860069	AKOS015860069;methyl 2-[3-[(3,4-dimethoxybenzoyl)amino]propanoylamino]-4-methyl-pentanoate	380.194737	0.5480700000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_D19_id
ZRRRLQKUKVFHHE-UHFFFAOYSA-N	ZRRRLQKUKVFHHE	COc1cccc(C(=O)N(C)C(c2ccccc2)c2c[nH]c3ccccc23)c1	COc1cccc(C(=O)N(C)C(c2ccccc2)c2c[nH]c3ccccc23)c1	N-[1H-indol-3-yl(phenyl)methyl]-3-methoxy-N-methylbenzamide	N-[1H-indol-3-yl(phenyl)methyl]-3-methoxy-N-methylbenzamide;905768-37-8;AKOS001911698;AKOS016328283;Z1213699261;N-[(1H-indol-3-yl)(phenyl)methyl]-3-methoxy-N-methylbenzamide;N-[1H-indol-3-yl(phenyl)methyl]-3-methoxy-N-methyl-benzamide	370.168128	3.9831400000000032	missing	otavapep	pluskal_iocb_peptide_Peptide01_D20_id
DPWVVNUFSDKJMV-NSHDSACASA-N	DPWVVNUFSDKJMV	CSCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O	CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O	AKOS010397678	AKOS010397678;rac-(2S)-2-(1H-indole-2-carbonylamino)-4-methylsulfanyl-butanoic acid	292.088163	1.6208699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_D20_id
ARJHYIXJSHLFBK-SFHVURJKSA-N	ARJHYIXJSHLFBK	Cc1cc(O)c2c(C)c(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1	Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1	SCHEMBL13780691	SCHEMBL13780691;EiM07-29504;AKOS016390739;Z2327398579;2-[2-(5-HYDROXY-4,7-DIMETHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxo-chromen-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	434.147786	2.31314	both	otavapep	pluskal_iocb_peptide_Peptide01_D20_id
PFJDWRYQWVIVDU-UHFFFAOYSA-N	PFJDWRYQWVIVDU	CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1	CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1	AKOS015861881	AKOS015861881;N-[2-[[1-benzyl-2-(4-ethoxyanilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-methyl-benzamide	459.215806	2.482570000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D20_id
ZTKGSOOEJZYTKI-UHFFFAOYSA-N	ZTKGSOOEJZYTKI	CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1c[nH]c2ccccc12	CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1c[nH]c2ccccc12	STK518806	STK518806;AKOS001544228;AKOS016329329;N-[1H-indol-3-yl(phenyl)methyl]-N-methyl-4-nitrobenzamide;N-[(1H-INDOL-3-YL)(PHENYL)METHYL]-N-METHYL-4-NITROBENZAMIDE;N-[1H-indol-3-yl(phenyl)methyl]-N-methyl-4-nitro-benzamide	385.142641	3.964540000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_D20_id
CDXDHLSJAVROBM-NSHDSACASA-N	CDXDHLSJAVROBM	Cc1c(C(=O)NC(CC(C)C)C(=O)O)sc(-n2cccc2)n1	Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1	EiM08-09945	EiM08-09945;AKOS005666259;(2S)-4-METHYL-2-({[4-METHYL-2-(1H-PYRROL-1-YL)-1,3-THIAZOL-5-YL]CARBONYL}AMINO)PENTANOIC ACID;rac-(2S)-4-methyl-2-[(4-methyl-2-pyrrol-1-yl-thiazole-5-carbonyl)amino]pentanoic acid	321.114712	2.1718900000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_D20_id
FOWRIOVPQVITMR-FQEVSTJZSA-N	FOWRIOVPQVITMR	CC(C)C(NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O	CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O	N-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}carbonyl)-L-valine	N-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}carbonyl)-L-valine;MFCD07639603;STK716551;AKOS005533433;(2S)-2-[({4-[BIS(4-FLUOROPHENYL)METHYL]PIPERAZINO}CARBONYL)AMINO]-3-METHYLBUTANOIC ACID;rac-(2S)-2-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]-3-methyl-butanoic acid	431.202048	3.3811800000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_D20_id
XEBZQHJVQMTHKG-UHFFFAOYSA-N	XEBZQHJVQMTHKG	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl	STL218339	STL218339;AKOS015861137;methyl N-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]carbonyl}phenylalanyl-beta-alaninate;methyl 3-[[2-[(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)amino]-3-phenyl-propanoyl]amino]propanoate	436.097204	1.6548699999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_D20_id
UBUKYMNYGUVPPJ-UHFFFAOYSA-N	UBUKYMNYGUVPPJ	COc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1	5-bromo-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]furan-2-carboxamide	5-bromo-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]furan-2-carboxamide;STL207530;AKOS002335615;AKOS016326667	438.057905	4.038940000000003	negative	otavapep	pluskal_iocb_peptide_Peptide01_D21_id
GRKLFFXYTMGEEM-ZDUSSCGKSA-N	GRKLFFXYTMGEEM	COc1c(OC)cc(-c2nc(C)c(C(=O)NC(CC(C)C)C(=O)O)s2)cc1	COc1c(OC)cc(-c2nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s2)cc1	EiM08-12818	EiM08-12818;AKOS016388504;(2S)-2-({[2-(3,4-DIMETHOXYPHENYL)-4-METHYL-1,3-THIAZOL-5-YL]CARBONYL}AMINO)-4-METHYLPENTANOIC ACID;rac-(2S)-2-[[2-(3,4-dimethoxyphenyl)-4-methyl-thiazole-5-carbonyl]amino]-4-methyl-pentanoic acid	392.140593	1.95056	both	otavapep	pluskal_iocb_peptide_Peptide01_D21_id
FIYGBFCFMCAOHL-ZDUSSCGKSA-N	FIYGBFCFMCAOHL	Cc1nc(CC(=O)NC(Cc2ccccc2)C(=O)O)cs1	Cc1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1	EiM08-15093	EiM08-15093;AKOS010373932;(2S)-2-{[2-(2-METHYL-1,3-THIAZOL-4-YL)ACETYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(2-methylthiazol-4-yl)acetyl]amino]-3-phenyl-propanoic acid	304.088163	1.6419899999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_D21_id
NGJZBGUHMWJGBJ-QFIPXVFZSA-N	NGJZBGUHMWJGBJ	CC(C)C(NC(=O)CCn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	CC(C)[C@H](NC(=O)CCn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	AKOS016376593	AKOS016376593;(2S)-2-({3-[5-(BENZYLOXY)-1H-INDOL-1-YL]PROPANOYL}AMINO)-3-METHYLBUTANOIC ACID;rac-(2S)-2-[3-(5-benzyloxyindol-1-yl)propanoylamino]-3-methyl-butanoic acid	394.189257	2.8902600000000005	negative	otavapep	pluskal_iocb_peptide_Peptide01_D21_id
QOULQTGGCHAOQU-UHFFFAOYSA-N	QOULQTGGCHAOQU	Cc1cc(C)nc(N2CCCC(C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C2)n1	Cc1cc(C)nc(N2CCCC(C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C2)n1	1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine-3-carboxamide	1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine-3-carboxamide;1401538-07-5;EiM08-30159;AKOS022125604;AKOS025144588;1-(4,6-DIMETHYL-2-PYRIMIDINYL)-N-[5-(2-PHENYLETHYL)-1H-1,2,4-TRIAZOL-3-YL]-3-PIPERIDINECARBOXAMIDE;1-(4,6-dimethylpyrimidin-2-yl)-N-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide	405.227708	1.87178	positive	otavapep	pluskal_iocb_peptide_Peptide01_D21_id
DHUPSFPAFRFQRO-NSHDSACASA-N	DHUPSFPAFRFQRO	CC(C)(C)OC(=O)NC(Cc1ccccc1)C(N)=O	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(N)=O	35150-06-2	35150-06-2;Boc-L-phenylalaninamide;(S)-tert-Butyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate;Boc-L-phenylalanine amide;tert-butyl (S)-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate;tert-butyl N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;N-(tert-butoxycarbonyl)-L-phenylalaninamide;(S)-tert-butyl 1-amino-1-oxo-3-phenylpropan-2-ylcarbamate;MFCD00272775;tert-butyl N-[(1S)-1-carbamoyl-2-phenylethyl]carbamate;Boc-Phe-NH2;BocPheNH2;N-(tert-Butoxycarbonyl)phenylalanine amide;(S)-N-(tert-Butoxycarbonyl)phenylalanine amide;Nalpha-(tert-butoxycarbonyl)-L-phenylalaninamide;SCHEMBL4420859;DTXSID10427249;DHUPSFPAFRFQRO-NSHDSACASA-N;AKOS005175184;AKOS015836431;CS-15658;NS-00105;CS-0010981;D71973;EN300-263517;(S)-2-Phenyl-1-carbamoyl-ethyl-carbamic Acid tert-butyl Ester;rac-tert-butyl N-[(1R)-1-carbamoyl-2-phenylethyl]carbamate;CarbaMic acid, N-[(1S)-2-aMino-2-oxo-1-(phenylMethyl)ethyl]-, 1,1-diMethylethyl ester;tert-butyl N-[rac-(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamate	264.147393	1.55299	missing	otavapep	pluskal_iocb_peptide_Peptide01_D21_id
XEXCPYUXIPQUCV-KRWDZBQOSA-N	XEXCPYUXIPQUCV	O=C(CCn1ccc2c1cccc2Br)NC(Cc1ccccc1)C(=O)O	O=C(CCn1ccc2c1cccc2Br)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402507	AKOS016402507;(2S)-2-{[3-(4-BROMO-1H-INDOL-1-YL)PROPANOYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[3-(4-bromoindol-1-yl)propanoylamino]-3-phenyl-propanoic acid	414.057905	3.1228700000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D21_id
JYUMYAWRTZYTJG-QFIPXVFZSA-N	JYUMYAWRTZYTJG	O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)NC(Cc1ccccc1)C(=O)O	O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402529	AKOS016402529;(2S)-2-({2-[3-(2-NAPHTHYL)-6-OXO-1(6H)-PYRIDAZINYL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-[3-(2-naphthyl)-6-oxo-pyridazin-1-yl]acetyl]amino]-3-phenyl-propanoic acid	427.153206	2.9123400000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_D21_id
SKIXMKPOJFKOBJ-LJQANCHMSA-N	SKIXMKPOJFKOBJ	Cc1c(CCC(=O)NC(CSCc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2C	Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2C	AKOS016390267	AKOS016390267;3-(BENZYLSULFANYL)-2-[3-(7-HYDROXY-4,8-DIMETHYL-2-OXO-2H-CHROMEN-3-YL)PROPANAMIDO]PROPANOIC ACID;rac-(2S)-3-benzylsulfanyl-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-chromen-3-yl)propanoylamino]propanoic acid	455.140259	3.341060000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D22_id
GCPAYUHHLFWKQF-UHFFFAOYSA-N	GCPAYUHHLFWKQF	O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1	O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1	AKOS016400637	AKOS016400637;1-(4-fluoro-1H-indazol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;NCGC00423761-01;1-(4-fluoro-1H-indazol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxo-pyrrolidine-3-carboxamide	405.160103	1.6029399999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_D22_id
IBKKEOYSFHLJFO-SFHVURJKSA-N	IBKKEOYSFHLJFO	CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1	1-[N-(tert-butoxycarbonyl)-L-tryptophyl]piperidine-4-carboxylic acid	1-[N-(tert-butoxycarbonyl)-L-tryptophyl]piperidine-4-carboxylic acid;MFCD05668002;AKOS016375507;1-[rac-(2S)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid	415.210721	2.4437700000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_D22_id
LUMRJCWREDZCSL-UHFFFAOYSA-N	LUMRJCWREDZCSL	CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1	CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1	1232802-43-5	1232802-43-5;2-[acetyl(tetrahydro-2-furanylmethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide;AKOS005665803;N-(2-(1H-indol-3-yl)ethyl)-4-methyl-2-(N-((tetrahydrofuran-2-yl)methyl)acetamido)thiazole-5-carboxamide;N-[2-(1H-INDOL-3-YL)ETHYL]-4-METHYL-2-{N-[(OXOLAN-2-YL)METHYL]ACETAMIDO}-1,3-THIAZOLE-5-CARBOXAMIDE;2-[acetyl(tetrahydrofuran-2-ylmethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-thiazole-5-carboxamide	426.172562	2.464060000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_D22_id
LKJKVBRKEPZVNM-SFHVURJKSA-N	LKJKVBRKEPZVNM	O=C(Cn1nc(-c2ccccc2)ccc1=O)NC(Cc1ccccc1)C(=O)O	O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O	STK928191	STK928191;AKOS005658340;N-[(6-oxo-3-phenylpyridazin-1(6H)-yl)acetyl]-L-phenylalanine;(2S)-2-({2-[6-OXO-3-PHENYL-1(6H)-PYRIDAZINYL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(6-oxo-3-phenyl-pyridazin-1-yl)acetyl]amino]-3-phenyl-propanoic acid	377.137556	2.18756	both	otavapep	pluskal_iocb_peptide_Peptide01_D22_id
IVJZYRZYVLZTQK-NSHDSACASA-N	IVJZYRZYVLZTQK	O=C(O)C(Cc1ccccc1)Nc1ncccn1	O=C(O)[C@H](Cc1ccccc1)Nc1ncccn1	SCHEMBL2501414	SCHEMBL2501414;CHEMBL4907863;AKOS024462005;rac-(2S)-3-phenyl-2-(pyrimidin-2-ylamino)propanoic acid	243.100777	1.14908	both	otavapep	pluskal_iocb_peptide_Peptide01_D22_id
XQJOSFMJFDVWFF-AWEZNQCLSA-N	XQJOSFMJFDVWFF	COc1cc2c(cc1)[nH]cc2CCN1C(=O)NC(CCC(=O)O)C1=O	COc1cc2c(cc1)[nH]cc2CCN1C(=O)N[C@@H](CCC(=O)O)C1=O	AKOS016384013	AKOS016384013;3-[rac-(4S)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxo-imidazolidin-4-yl]propanoic acid	345.132471	0.5586599999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_D22_id
ATDZUPRXLBFCMS-UHFFFAOYSA-N	ATDZUPRXLBFCMS	O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	1010904-99-0	1010904-99-0;Ethanone, 1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-piperazinyl]-2-(1H-indol-3-yl)-;DTXSID301135184;STK634237;AKOS005566179;1-[4-(2,1,3-Benzoxadiazol-4-ylsulfonyl)-1-piperazinyl]-2-(1H-indol-3-yl)ethanone;1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone	425.115775	0.7601399999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_D22_id
IDJNUCOSDLYMNB-QFIPXVFZSA-N	IDJNUCOSDLYMNB	COc1cc2c(cc1)[nH]cc2CCNC(=O)C(C(C)C)N1Cc2ccccc2C1=O	COc1cc2c(cc1)[nH]cc2CCNC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O	EiM08-27874	EiM08-27874;AKOS024460759;(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide;rac-(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(1-oxoisoindolin-2-yl)butanamide	405.205242	2.46084	both	otavapep	pluskal_iocb_peptide_Peptide01_D23_id
UQCFSAHFZOYLNO-QHCPKHFHSA-N	UQCFSAHFZOYLNO	COc1c(OC)cc2c(=O)n(CC(=O)NC(C(=O)NCCc3ccccc3)C(C)C)cnc2c1	COc1c(OC)cc2c(=O)n(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)cnc2c1	AKOS016376600	AKOS016376600;rac-(2S)-2-[[2-(6,7-dimethoxy-4-oxo-quinazolin-3-yl)acetyl]amino]-3-methyl-N-(2-phenylethyl)butanamide	466.22162	1.4053400000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_D23_id
BWPDYIKQJFULIU-IBGZPJMESA-N	BWPDYIKQJFULIU	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1Cc2ccccc2C1=O	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1Cc2ccccc2C1=O	AKOS016382724	AKOS016382724;methyl rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(1-oxoisoindolin-2-yl)acetyl]amino]propanoate	391.153206	1.4316499999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_D23_id
BZXHCKPXYHNDQZ-KRWDZBQOSA-N	BZXHCKPXYHNDQZ	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(-n2cnnn2)cc(Cl)cc1	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1c(-n2cnnn2)cc(Cl)cc1	AKOS004938022	AKOS004938022;METHYL (2S)-2-{[4-CHLORO-2-(1H-1,2,3,4-TETRAAZOL-1-YL)BENZOYL]AMINO}-3-(1H-INDOL-3-YL)PROPANOATE;methyl rac-(2S)-2-[[4-chloro-2-(tetrazol-1-yl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate	424.105066	1.5832499999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_D23_id
MVCOXKYLMOQRCV-ZDUSSCGKSA-N	MVCOXKYLMOQRCV	CC(C)CC(NC(=O)Cn1nc2CCCCc2cc1=O)C(=O)O	CC(C)C[C@H](NC(=O)Cn1nc2CCCCc2cc1=O)C(=O)O	AKOS016376060	AKOS016376060;NCGC00422972-01;4-METHYL-2-[2-(3-OXO-2,3,5,6,7,8-HEXAHYDROCINNOLIN-2-YL)ACETAMIDO]PENTANOIC ACID;rac-(2S)-4-methyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]pentanoic acid	321.168856	1.5280699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_D23_id
LNGRBWJNFUZLNN-WDEREUQCSA-N	LNGRBWJNFUZLNN	CC(C)C(CO)NC(=O)C(C)n1cccc1	CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1	AKOS027473025	AKOS027473025;rac-(2S)-2-pyrrol-1-yl-N-[rac-(1S)-1-(hydroxymethyl)-2-methyl-propyl]propanamide	224.152478	1.1821999999999997	positive	otavapep	pluskal_iocb_peptide_Peptide01_D23_id
WNRQIPPPHSITPJ-MSOLQXFVSA-N	WNRQIPPPHSITPJ	COC(=O)C(Cc1ccccc1)NC(=O)CCC1NC(=O)c2ccccc2NC1=O	COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O	AKOS016382737	AKOS016382737;METHYL 2-[3-(2,5-DIOXO-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPIN-3-YL)PROPANAMIDO]-3-PHENYLPROPANOATE;methyl rac-(2S)-3-phenyl-2-[3-[rac-(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate	409.163771	0.9277699999999982	both	otavapep	pluskal_iocb_peptide_Peptide01_D23_id
RBNZAJLTRMBCKF-OAQYLSRUSA-N	RBNZAJLTRMBCKF	Cc1c(-c2ccccc2)c2c(cc3oc(=O)c(CC(=O)NC(CC(C)C)C(=O)O)c(C)c3c2)o1	Cc1c(-c2ccccc2)c2c(cc3oc(=O)c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(C)c3c2)o1	EiM07-29288	EiM07-29288;AKOS016376023;rac-(2R)-2-[[2-(2,5-dimethyl-7-oxo-3-phenyl-furo[3,2-g]chromen-6-yl)acetyl]amino]-4-methyl-pentanoic acid	461.183838	4.479940000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_D23_id
PFECIIXPCNIQRC-UHFFFAOYSA-N	PFECIIXPCNIQRC	CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	AKOS027473183	AKOS027473183;N-[1-(1H-1,3-BENZIMIDAZOL-2-YL)-2-PHENYLETHYL]-2-METHYLPROPANAMIDE;N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-propanamide	307.168462	3.081060000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_D24_id
FCSKIEZLPKEYIE-INIZCTEOSA-N	FCSKIEZLPKEYIE	Cn1ccc2c1cc(C(=O)NC(Cc1ccccc1)C(=O)O)cc2	Cn1ccc2c1cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2	EiM08-36791	EiM08-36791;AKOS025146047;(2S)-2-{[(1-METHYL-1H-INDOL-6-YL)CARBONYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[(1-methylindole-6-carbonyl)amino]-3-phenyl-propanoic acid	322.131742	2.06616	both	otavapep	pluskal_iocb_peptide_Peptide01_D24_id
RKWMNKXXJVYMAI-IBGZPJMESA-N	RKWMNKXXJVYMAI	CSCCC(NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	AKOS005671284	AKOS005671284;(2S)-2-({2-[5-(BENZYLOXY)-1H-INDOL-1-YL]ACETYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[[2-(5-benzyloxyindol-1-yl)acetyl]amino]-4-methylsulfanyl-butanoic acid	412.145678	2.5972599999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_D24_id
BHTDCRNCGQVYRH-AWEZNQCLSA-N	BHTDCRNCGQVYRH	CSCCC(NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O	CSCC[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O	AKOS027472143	AKOS027472143;N-[(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetyl]-L-methionine;rac-(2S)-2-[[2-(2,2-dimethylchroman-6-yl)acetyl]amino]-4-methylsulfanyl-butanoic acid	351.150429	2.0833699999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_D24_id
IOVPMJIJEPVPLD-HNNXBMFYSA-N	IOVPMJIJEPVPLD	COC(=O)C(Cc1ccccc1)NC(=O)c1c(-n2cnnn2)ccc(F)c1	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(-n2cnnn2)ccc(F)c1	AKOS005577787	AKOS005577787;methyl rac-(2S)-2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-phenyl-propanoate	369.123718	1.0160699999999991	positive	otavapep	pluskal_iocb_peptide_Peptide01_D24_id
UVHMFJKPOXBUSL-INIZCTEOSA-N	UVHMFJKPOXBUSL	CCCc1nccc(-c2nc(CC(=O)NC(C(=O)O)C(C)C)cs2)c1	CCCc1nccc(-c2nc(CC(=O)N[C@H](C(=O)O)C(C)C)cs2)c1	AKOS027472187	AKOS027472187;rac-(2S)-3-methyl-2-[[2-[2-(2-propyl-4-pyridyl)thiazol-4-yl]acetyl]amino]butanoic acid	361.146013	2.4360600000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_D24_id
DLOACPLYNCPRDL-KRWDZBQOSA-N	DLOACPLYNCPRDL	O=C(Cc1csc(-c2ccccc2)n1)NC(Cc1ccccc1)C(=O)O	O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)O	SCHEMBL20255500	SCHEMBL20255500;AKOS005667133;(2S)-3-PHENYL-2-{[2-(2-PHENYL-1,3-THIAZOL-4-YL)ACETYL]AMINO}PROPANOIC ACID;rac-(2S)-3-phenyl-2-[[2-(2-phenylthiazol-4-yl)acetyl]amino]propanoic acid	366.103813	2.6752600000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_D24_id
DWLIZLTULPIDMD-UHFFFAOYSA-N	DWLIZLTULPIDMD	Cc1nc(-c2ccccc2)c(C(=O)NCCc2c[nH]c3ccccc23)s1	Cc1nc(-c2ccccc2)c(C(=O)NCCc2c[nH]c3ccccc23)s1	N-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide	N-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide;920623-89-8;EiM08-24876;AKOS024460222;Z108839720;N-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-phenyl-thiazole-5-carboxamide	361.124883	3.599750000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_D24_id
GCVMXXHWPZAWEF-UHFFFAOYSA-N	GCVMXXHWPZAWEF	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1	AKOS016382152	AKOS016382152;methyl 2-[[1-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate	453.145534	2.5324600000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_E1_id
DOFUQMGOWLMGLE-KRWDZBQOSA-N	DOFUQMGOWLMGLE	COC(=O)C(CCSC)NC(=O)c1c(-n2cccc2)n(-c2ccc(Cl)cc2)nc1	COC(=O)[C@H](CCSC)NC(=O)c1c(-n2cccc2)n(-c2ccc(Cl)cc2)nc1	AKOS016382691	AKOS016382691;methyl rac-(2S)-2-[[1-(4-chlorophenyl)-5-pyrrol-1-yl-pyrazole-4-carbonyl]amino]-4-methylsulfanyl-butanoate	432.102289	2.9061700000000013	positive	otavapep	pluskal_iocb_peptide_Peptide01_E1_id
WCOJOHPAKJFUDF-LBPRGKRZSA-N	WCOJOHPAKJFUDF	O=C(NC(Cc1cnc[nH]1)C(=O)O)OCc1ccccc1	O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1	Z-His-OH	Z-His-OH;14997-58-1;N-Cbz-L-histidine;L-Histidine, N-[(phenylmethoxy)carbonyl]-;CBZ-histidine;Nalpha-Cbz-L-histidine;Nalpha-Carbobenzoxy-L-histidine;Cbz-His-OH;(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid;N-[(Benzyloxy)carbonyl]-L-histidine;MFCD00065960;(s)-2-(((benzyloxy)carbonyl)amino)-3-(1h-imidazol-5-yl)propanoic acid;Cbz-L-histidine;Cbz-His;Histidine, N-[(phenylmethoxy)carbonyl]-;N-(alpha)-Carbobenzoxy-L-histidine;N-alpha-benzyloxycarbonyl-L-histidine;benzyloxycarbonyl-L-histidine;N-CBZ-L-HISTIDINE-OH;Z-His-OH, 99%;SCHEMBL254638;SCHEMBL9230979;((Benzyloxy)carbonyl)-L-histidine;DTXSID501280353;Nalpha -benzyloxycarbonyl-histidine;AMY31373;(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanoic acid;(S)-2-(BENZYLOXYCARBONYLAMINO)-3-(1H-IMIDAZOL-4-YL)PROPANOIC ACID;AKOS015909985;AKOS015924085;CS-W013996;FD21657;HY-W013280;N-[(Phenylmethoxy)carbonyl]-L-histidine;AC-17159;AS-49151;B0265;EN300-121289;A808989;W-108080;rac-(2S)-2-(benzyloxycarbonylamino)-3-(1H-imidazol-4-yl)propanoic acid	289.106256	1.2223799999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_E1_id
DLSPEGRJURWCRI-CYBMUJFWSA-N	DLSPEGRJURWCRI	Cc1c(CC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2	Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2	CHEMBL1164009	CHEMBL1164009;BDBM50320642;AKOS016379141;(R)-2-(2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido)-5-ureidopentanoic acid;5-(CARBAMOYLAMINO)-2-[2-(7-HYDROXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]PENTANOIC ACID;rac-(2R)-2-[[2-(7-hydroxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]-5-ureido-pentanoic acid	391.13795	0.2670600000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_E1_id
YEJPYLOSZBVZBD-SFHVURJKSA-N	YEJPYLOSZBVZBD	COc1ccc(CCNC(=O)C(Cc2ccccc2)n2cnnn2)cc1	COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1	AKOS016384778	AKOS016384778;rac-(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide	351.169525	1.2525699999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_E1_id
IUFXPBVRSZEFGW-AJZOCDQUSA-N	IUFXPBVRSZEFGW	COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)NC(CC(C)C)C(=O)O)cc1	COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1	AKOS016376086	AKOS016376086;N-{[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}-L-leucine;956940-57-1;(2S)-2-({[6,7-DIMETHOXY-1-(4-METHOXYPHENYL)-3,4-DIHYDRO-2(1H)-ISOQUINOLINYL]CARBONYL}AMINO)-4-METHYLPENTANOIC ACID;(2S)-2-[[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid;rac-(2S)-2-[[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methyl-pentanoic acid	456.226037	2.3174399999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_E1_id
QQWIQRRKEOUHOX-GOTSBHOMSA-N	QQWIQRRKEOUHOX	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)N1Cc2ccccc2C1=O	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O	EiM08-03966	EiM08-03966;AKOS016375999;methyl rac-(2S)-3-(1H-indol-3-yl)-2-[[rac-(2S)-4-methyl-2-(1-oxoisoindolin-2-yl)pentanoyl]amino]propanoate	447.215806	2.84635	both	otavapep	pluskal_iocb_peptide_Peptide01_E1_id
KCRRTSPBAVBYCI-HNNXBMFYSA-N	KCRRTSPBAVBYCI	CC(C)C(NC(=O)Cn1nc2CCCCCc2cc1=O)C(=O)O	CC(C)[C@H](NC(=O)Cn1nc2CCCCCc2cc1=O)C(=O)O	AKOS016376623	AKOS016376623;NCGC00422740-01;3-METHYL-2-(2-{3-OXO-2H,3H,5H,6H,7H,8H,9H-CYCLOHEPTA[C]PYRIDAZIN-2-YL}ACETAMIDO)BUTANOIC ACID;rac-(2S)-3-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]butanoic acid	321.168856	1.5280699999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_E1_id
KSZPRUJKMRILRZ-ZDUSSCGKSA-N	KSZPRUJKMRILRZ	O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1	O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1	3-phenyl-2-[(pyridin-3-yl)formamido]propanoic acid	3-phenyl-2-[(pyridin-3-yl)formamido]propanoic acid;MLS000120702;CHEMBL63715;SCHEMBL3497405;HMS2266L06;AKOS001503378;SMR000097545;SR-01000105389;SR-01000105389-1;rac-(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoic acid	270.100442	1.3978800000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_E2_id
SSKMZXCYCIHGCO-SFHVURJKSA-N	SSKMZXCYCIHGCO	COC(=O)C(CCSC)NC(=O)c1cc2ccccc2n1Cc1ccccc1	COC(=O)[C@H](CCSC)NC(=O)c1cc2ccccc2n1Cc1ccccc1	AKOS005667361	AKOS005667361;methyl rac-(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanyl-butanoate	396.150764	3.176260000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_E2_id
ZJYOXWYWXNGDPU-PXAZEXFGSA-N	ZJYOXWYWXNGDPU	CCC(C)C(NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O	CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O	AKOS027472142	AKOS027472142;N-[(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetyl]isoleucine;rac-(2S,3R)-2-[[2-(2,2-dimethylchroman-6-yl)acetyl]amino]-3-methyl-pentanoic acid	333.194008	2.37637	both	otavapep	pluskal_iocb_peptide_Peptide01_E2_id
CQNDWRCAXXGMFD-MRXNPFEDSA-N	CQNDWRCAXXGMFD	COc1c(C)c2c(cc1)c(C)c(CCC(=O)NC(CC(C)C)C(=O)O)c(=O)o2	COc1c(C)c2c(cc1)c(C)c(CCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)o2	EiM07-28543	EiM07-28543;AKOS004937860;rac-(2R)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-chromen-3-yl)propanoylamino]-4-methyl-pentanoic acid	389.183838	2.811470000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_E2_id
ZFAZLKBSSWBGQY-UHFFFAOYSA-N	ZFAZLKBSSWBGQY	O=C(NCCc1c[nH]c2ccccc12)C(Cn1cnnn1)c1ccccc1	O=C(NCCc1c[nH]c2ccccc12)C(Cn1cnnn1)c1ccccc1	STL476931	STL476931;AKOS027473142;N-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3-(1H-tetrazol-1-yl)propanamide;N-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3-(tetrazol-1-yl)propanamide	360.169859	1.7592599999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_E2_id
ULUVSAUIWNKOPX-DIFFPNOSSA-N	ULUVSAUIWNKOPX	CCC(C)C(NC(=O)CCc1nc(-c2ccc3cc[nH]c3c2)no1)C(=O)O	CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2ccc3cc[nH]c3c2)no1)C(=O)O	AKOS027472517	AKOS027472517;(2S,3R)-2-({3-[3-(1H-INDOL-6-YL)-1,2,4-OXADIAZOL-5-YL]PROPANOYL}AMINO)-3-METHYLPENTANOIC ACID;rac-(2S,3R)-2-[3-[3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methyl-pentanoic acid	370.164105	1.90285	both	otavapep	pluskal_iocb_peptide_Peptide01_E2_id
CBAUIEJZZDCZLG-UHFFFAOYSA-N	CBAUIEJZZDCZLG	COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O	COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O	1630824-44-0	1630824-44-0;N-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxypropyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide;EiM08-37668;AKOS025256627;N-[2-(1H-INDOL-3-YL)ETHYL]-1-(3-METHOXYPROPYL)-4,6-DIMETHYL-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBOXAMIDE;N-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxypropyl)-4,6-dimethyl-2-oxo-pyridine-3-carboxamide	381.205242	3.208070000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_E2_id
UREICCCUUVWLGW-NNJIEVJOSA-N	UREICCCUUVWLGW	CSCCC(NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1	CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1	EiM08-08786	EiM08-08786;AKOS016387106;N-(1H-1,3-BENZODIAZOL-2-YL)-2-[(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)FORMAMIDO]-4-(METHYLSULFANYL)BUTANAMIDE;N-[rac-(1R)-1-(1H-benzimidazol-2-ylcarbamoyl)-3-methylsulfanyl-propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide	426.136176	0.84545	both	otavapep	pluskal_iocb_peptide_Peptide01_E2_id
CLELMSQRQWVWOU-UHFFFAOYSA-N	CLELMSQRQWVWOU	O=S(=O)(c1ccccc1)c1c(NCCc2ccccc2)oc(-c2ccco2)n1	O=S(=O)(c1ccccc1)c1c(NCCc2ccccc2)oc(-c2ccco2)n1	823829-40-9	823829-40-9;2-(furan-2-yl)-N-phenethyl-4-(phenylsulfonyl)oxazol-5-amine;4-(benzenesulfonyl)-2-(furan-2-yl)-N-(2-phenylethyl)-1,3-oxazol-5-amine;STL011577;AKOS002326329;Z57362594;F1790-0012;2-(furan-2-yl)-N-(2-phenylethyl)-4-(phenylsulfonyl)-1,3-oxazol-5-amine;4-(benzenesulfonyl)-2-(2-furyl)-N-(2-phenylethyl)oxazol-5-amine	394.098728	3.390640000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_E3_id
VEWGJRXPIOULQD-DIFFPNOSSA-N	VEWGJRXPIOULQD	CCC(C)C(NC(=O)CCc1nc(-c2c3cc[nH]c3ccc2)no1)C(=O)O	CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2c3cc[nH]c3ccc2)no1)C(=O)O	AKOS027472519	AKOS027472519;rac-(2S,3R)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methyl-pentanoic acid	370.164105	1.90285	both	otavapep	pluskal_iocb_peptide_Peptide01_E3_id
YDRNQVRUUPFOEQ-NRFANRHFSA-N	YDRNQVRUUPFOEQ	COc1cc2c(cc1)[nH]cc2CCNC(=O)C(C(C)C)n1nnc2ccccc2c1=O	COc1cc2c(cc1)[nH]cc2CCNC(=O)[C@H](C(C)C)n1nnc2ccccc2c1=O	EiM07-17980	EiM07-17980;AKOS016376515;N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]-3-METHYL-2-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)BUTANAMIDE;rac-(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide	419.19574	2.3633299999999995	missing	otavapep	pluskal_iocb_peptide_Peptide01_E3_id
KACDYNZGEBSQKD-UHFFFAOYSA-N	KACDYNZGEBSQKD	CC(C)CC(C(=O)Nc1c2cc[nH]c2ccc1)N1Cc2ccccc2C1=O	CC(C)CC(C(=O)Nc1c2cc[nH]c2ccc1)N1Cc2ccccc2C1=O	STL352244	STL352244;AKOS016375540;N-(1H-indol-4-yl)-4-methyl-2-(1-oxoisoindolin-2-yl)pentanamide;N-(1H-indol-4-yl)-4-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide	361.179027	3.258650000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_E3_id
LZXCOCVNRNAJDL-LBPRGKRZSA-N	LZXCOCVNRNAJDL	CCN(C(=O)NC(CCSC)C(=O)O)c1ccccc1	CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1	956943-60-5	956943-60-5;N-[ethyl(phenyl)carbamoyl]-L-methionine;(Ethyl(phenyl)carbamoyl)-L-methionine;AKOS005533322;(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid;(2S)-2-{[(ETHYLANILINO)CARBONYL]AMINO}-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanyl-butanoic acid	296.119463	2.04819	both	otavapep	pluskal_iocb_peptide_Peptide01_E3_id
ZDNBSOUWFJZXPL-FQEVSTJZSA-N	ZDNBSOUWFJZXPL	CC(C)C(C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O	CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O	EiM07-17983	EiM07-17983;AKOS004937004;N-[2-(1H-INDOL-3-YL)ETHYL]-3-METHYL-2-(4-OXO-1,2,3-BENZOTRIAZIN-3(4H)-YL)BUTANAMIDE;rac-(2S)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide	389.185175	2.817140000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_E3_id
MRUQHBNEJNPCAY-UHFFFAOYSA-N	MRUQHBNEJNPCAY	Cc1ccc(Nc2nc(Nc3ccccc3C)c3cnn(C)c3n2)cc1	Cc1ccc(Nc2nc(Nc3ccccc3C)c3cnn(C)c3n2)cc1	AKOS002312280	AKOS002312280;1-METHYL-N4-(2-METHYLPHENYL)-N6-(4-METHYLPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIAMINE;1-methyl-N4-(o-tolyl)-N6-(p-tolyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine	344.174945	2.4070600000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_E3_id
OOJRQWZAHRNORE-UHFFFAOYSA-N	OOJRQWZAHRNORE	COc1ccc(-c2n[nH]c(C)c2CC(=O)NCCc2c[nH]c3c2cc(OC)cc3)cc1	COc1ccc(-c2n[nH]c(C)c2CC(=O)NCCc2c[nH]c3c2cc(OC)cc3)cc1	AKOS016388057	AKOS016388057;AKOS032417442;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[5-(4-methoxyphenyl)-3-methyl-1H-pyrazol-4-yl]acetamide	418.200491	1.88763	both	otavapep	pluskal_iocb_peptide_Peptide01_E3_id
DWQIWIVOLGFWKS-AJTFCVKESA-N	DWQIWIVOLGFWKS	O=C(NC(Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1	O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1	STK716938	STK716938;AKOS004937077;AKOS032395067;(S)-2-(4-((4-oxoquinazolin-3(4H)-yl)methyl)cyclohexanecarboxamido)-3-phenylpropanoic acid;N-({trans-4-[(4-oxoquinazolin-3(4H)-yl)methyl]cyclohexyl}carbonyl)-L-phenylalanine;2-({4-[(4-OXO-3,4-DIHYDROQUINAZOLIN-3-YL)METHYL]CYCLOHEXYL}FORMAMIDO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-3-phenyl-propanoic acid	433.200156	3.431760000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_E4_id
QGMUFMQHQLIBMU-UHFFFAOYSA-N	QGMUFMQHQLIBMU	Cc1ccc(CNc2nc(Nc3ccc(C)cc3)c3cnn(C)c3n2)cc1	Cc1ccc(CNc2nc(Nc3ccc(C)cc3)c3cnn(C)c3n2)cc1	STK890653	STK890653;AKOS001909753;CCG-170573;1-methyl-N~6~-(4-methylbenzyl)-N~4~-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;1-METHYL-N4-(4-METHYLPHENYL)-N6-[(4-METHYLPHENYL)METHYL]-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIAMINE;1-methyl-N4-(p-tolyl)-N6-(p-tolylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine	358.190595	2.6014600000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_E4_id
DZUBLQRMRSZSLZ-UHFFFAOYSA-N	DZUBLQRMRSZSLZ	O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)nns1	O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)nns1	EiM08-12314	EiM08-12314;AKOS005665158;N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-thiadiazole-5-carboxamide	348.104482	2.741040000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_E4_id
HXQIEAOUNVXAQY-INIZCTEOSA-N	HXQIEAOUNVXAQY	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2o1	O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2o1	SCHEMBL1711017	SCHEMBL1711017;HXQIEAOUNVXAQY-INIZCTEOSA-N;AKOS016402492;Nalpha-(Benzofuran-2-Carbonyl)-L-Tryptophan;rac-(2S)-2-(benzofuran-2-carbonylamino)-3-(1H-indol-3-yl)propanoic acid	348.111007	2.373540000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_E4_id
BABWOMOEULFMAA-UHFFFAOYSA-N	BABWOMOEULFMAA	COCCNc1nc(NCc2cc3c(cc2)OCO3)nc2nccnc12	COCCNc1nc(NCc2cc3c(cc2)OCO3)nc2nccnc12	N~2~-(1,3-benzodioxol-5-ylmethyl)-N~4~-(2-methoxyethyl)pteridine-2,4-diamine	N~2~-(1,3-benzodioxol-5-ylmethyl)-N~4~-(2-methoxyethyl)pteridine-2,4-diamine;1144465-98-4;AKOS002337618;Z1013695856;N2-(1,3-benzodioxol-5-ylmethyl)-N4-(2-methoxyethyl)pteridine-2,4-diamine	354.144038	-0.3502699999999987	positive	otavapep	pluskal_iocb_peptide_Peptide01_E4_id
NTYVDUWYWLFUGG-SGTLLEGYSA-N	NTYVDUWYWLFUGG	CC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)n1nnc2ccccc2c1=O	C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1nnc2ccccc2c1=O	MLS000332393	MLS000332393;CHEMBL1705764;HMS2743L20;EiM07-17609;STK716986;AKOS004937128;SMR000221727;N-[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]-L-tryptophan;(2S)-3-(1H-INDOL-3-YL)-2-({(2S)-2-[4-OXO-1,2,3-BENZOTRIAZIN-3(4H)-YL]PROPANOYL}AMINO)PROPANOIC ACID;(S)-3-(1H-Indol-3-yl)-2-[(S)-2-(4-oxo-4H-benzo[d][1,2,3]triazin-3-yl)-propionylamino]-propionic acid;rac-(2S)-3-(1H-indol-3-yl)-2-[[rac-(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]propanoic acid	405.143704	1.63424	both	otavapep	pluskal_iocb_peptide_Peptide01_E4_id
GTGNMBQVIYZMRL-MRXNPFEDSA-N	GTGNMBQVIYZMRL	COc1c2cc(C(=O)NC(Cc3ccccc3)C(=O)Nc3nccs3)[nH]c2c(OC)cc1	COc1c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3nccs3)[nH]c2c(OC)cc1	AKOS016385145	AKOS016385145;2-[(4,7-DIMETHOXY-1H-INDOL-2-YL)FORMAMIDO]-3-PHENYL-N-(1,3-THIAZOL-2-YL)PROPANAMIDE;4,7-dimethoxy-N-[rac-(1R)-1-benzyl-2-oxo-2-(thiazol-2-ylamino)ethyl]-1H-indole-2-carboxamide	450.136176	1.778129999999999	missing	otavapep	pluskal_iocb_peptide_Peptide01_E4_id
CSFXAAIHHGBJLK-IUODEOHRSA-N	CSFXAAIHHGBJLK	CCC(C)C(CO)NC(=O)Cn1nc2CCCCCc2cc1=O	CC[C@@H](C)[C@@H](CO)NC(=O)Cn1nc2CCCCCc2cc1=O	AKOS027474674	AKOS027474674;2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)-N-[rac-(1S,2R)-1-(hydroxymethyl)-2-methyl-butyl]acetamide	321.205242	1.82587	positive	otavapep	pluskal_iocb_peptide_Peptide01_E4_id
HGXQVKUTPHBTPA-FQEVSTJZSA-N	HGXQVKUTPHBTPA	O=C(CCCn1cnc2ccccc2c1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS016402460	AKOS016402460;Z2327401924;(S)-3-(1H-indol-3-yl)-2-(4-(4-oxoquinazolin-3(4H)-yl)butanamido)propanoic acid;rac-(2S)-3-(1H-indol-3-yl)-2-[4-(4-oxoquinazolin-3-yl)butanoylamino]propanoic acid	418.164105	2.4584400000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_E5_id
VJOSFTWDRPXKAV-UHFFFAOYSA-N	VJOSFTWDRPXKAV	COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)ccc1	COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)ccc1	methyl 4,5-dimethoxy-2-[(3-methoxybenzoyl)amino]benzoate	methyl 4,5-dimethoxy-2-[(3-methoxybenzoyl)amino]benzoate;903311-10-4;EiM07-18285;STK710785;AKOS001312504;Z28738044;METHYL 4,5-DIMETHOXY-2-(3-METHOXYBENZAMIDO)BENZOATE;methyl 4,5-dimethoxy-2-{[(3-methoxyphenyl)carbonyl]amino}benzoate	345.121237	0.8740399999999997	positive	otavapep	pluskal_iocb_peptide_Peptide01_E5_id
ZQECNAFXKLSDPU-BXUZGUMPSA-N	ZQECNAFXKLSDPU	CCC(C)C(CO)NC(=O)c1cc2c(cc1)ccn2C	CC[C@@H](C)[C@@H](CO)NC(=O)c1cc2c(cc1)ccn2C	AKOS027475007	AKOS027475007;1-methyl-N-[rac-(1S,2R)-1-(hydroxymethyl)-2-methyl-butyl]indole-6-carboxamide	274.168128	1.83197	positive	otavapep	pluskal_iocb_peptide_Peptide01_E5_id
SGGNUWMCYCOYSD-IRZJEQJZSA-N	SGGNUWMCYCOYSD	O=C(NC(Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1	O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1	STK716940	STK716940;AKOS004937094;AKOS032395538;N-({TRANS-4-[(4-OXO-3(4H)-QUINAZOLINYL)METHYL]CYCLOHEXYL}CARBONYL)-L-TYROSINE;N-({trans-4-[(4-oxoquinazolin-3(4H)-yl)methyl]cyclohexyl}carbonyl)-L-tyrosine;(S)-3-(4-hydroxyphenyl)-2-(4-((4-oxoquinazolin-3(4H)-yl)methyl)cyclohexanecarboxamido)propanoic acid;rac-(2S)-3-(4-hydroxyphenyl)-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoic acid	449.195071	2.67495	both	otavapep	pluskal_iocb_peptide_Peptide01_E5_id
IGAYEPRLKCNKLH-YNNZGITBSA-N	IGAYEPRLKCNKLH	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2	AKOS016376912	AKOS016376912;(2S)-2-(2-((4-ethyl-2-oxo-2H-chromen-7-yl)oxy)propanamido)-3-(1H-indol-3-yl)propanoic acid;2-{2-[(4-ETHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[2-(4-ethyl-2-oxo-chromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid	448.163436	2.8873200000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_E5_id
ZBBGVWUNSAXLKC-IATLWXBXSA-N	ZBBGVWUNSAXLKC	CCC(C)C(CO)NC(=O)C1CCCN(c2nc(C)cc(C)n2)C1	CC[C@@H](C)[C@@H](CO)NC(=O)C1CCCN(c2nc(C)cc(C)n2)C1	AKOS027474693	AKOS027474693;1-(4,6-dimethylpyrimidin-2-yl)-N-[rac-(1S,2R)-1-(hydroxymethyl)-2-methyl-butyl]piperidine-3-carboxamide	334.236876	1.34301	positive	otavapep	pluskal_iocb_peptide_Peptide01_E5_id
DYMMQMVMCMFSOO-FUBQLUNQSA-N	DYMMQMVMCMFSOO	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1ccccc1)C(=O)O)c2C	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C	EiM07-16866	EiM07-16866;AKOS004937313;2-{2-[(4-ETHYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[2-(4-ethyl-8-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]-3-phenyl-propanoic acid	423.168188	3.0881500000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_E5_id
DKNDVEAVFHIHOM-UHFFFAOYSA-N	DKNDVEAVFHIHOM	COCCn1c(C(=O)NCCc2c[nH]c3c2cc(OC)cc3)cc2ccccc21	COCCn1c(C(=O)NCCc2c[nH]c3c2cc(OC)cc3)cc2ccccc21	1-(2-methoxyethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide	1-(2-methoxyethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide;1435991-64-2;EiM08-29852;AKOS025144504;N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]-1-(2-METHOXYETHYL)-1H-INDOLE-2-CARBOXAMIDE;1-(2-methoxyethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]indole-2-carboxamide	391.189592	2.3214300000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_E5_id
HVAJXHGXQQGHGI-NRUUGDAUSA-N	HVAJXHGXQQGHGI	CCC(C)C(NC(=O)C(C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	EiM07-17663	EiM07-17663;STL461255;AKOS016380808;N-[(2S)-2-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)propanoyl]-L-isoleucine;2-[2-(2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)PROPANAMIDO]-3-METHYLPENTANOIC ACID;rac-(2S,3R)-3-methyl-2-[[rac-(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]pentanoic acid	347.148121	2.2376599999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_E6_id
ZBTWCRLSJBHKON-UHFFFAOYSA-N	ZBTWCRLSJBHKON	COc1cc2c(cc1)c(CCNC(=O)C(C)Sc1nnnn1-c1cccc(C)c1)c[nH]2	COc1cc2c(cc1)c(CCNC(=O)C(C)Sc1nnnn1-c1cccc(C)c1)c[nH]2	902330-18-1	902330-18-1;N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{[1-(3-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}propanamide;AKOS002309838;AKOS016247722;N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(m-tolyl)tetrazol-5-yl]sulfanyl-propanamide	436.168145	2.0018499999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_E6_id
KFSANEVZNCAVEL-QGZVFWFLSA-N	KFSANEVZNCAVEL	CCc1cc(=O)oc2c1ccc(O)c2CNC(Cc1ccccc1)C(=O)O	CCc1cc(=O)oc2c1ccc(O)c2CN[C@H](Cc1ccccc1)C(=O)O	AKOS016379399	AKOS016379399;N-[(4-ETHYL-7-HYDROXY-2-OXO-2H-CHROMEN-8-YL)METHYL]-D-PHENYLALANINE;rac-(2R)-2-[(4-ethyl-7-hydroxy-2-oxo-chromen-8-yl)methylamino]-3-phenyl-propanoic acid	367.141973	2.6914300000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_E6_id
DZIXSBIUYIXPQH-UHFFFAOYSA-N	DZIXSBIUYIXPQH	Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21	Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21	897758-17-7	897758-17-7;2-(4-(4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl)ethanol;SCHEMBL13943747;HMS1656M03;AKOS002313301;CCG-186679;2-[4-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol;F2031-0893;2-{4-[4-(BENZYLAMINO)-1-METHYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-6-YL]PIPERAZIN-1-YL}ETHAN-1-OL;2-[4-[4-(benzylamino)-1-methyl-pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol	367.212058	-0.1546499999999993	positive	otavapep	pluskal_iocb_peptide_Peptide01_E6_id
FJBAOZHBRMLMCP-UHFFFAOYSA-N	FJBAOZHBRMLMCP	CC(C)C(NCc1ccccc1)C(=O)O	CC(C)C(NCc1ccccc1)C(=O)O	2-(benzylamino)-3-methylbutanoic acid	2-(benzylamino)-3-methylbutanoic acid;16975-39-6;15363-84-5;N-Benzylvaline;Benzylvaline;N-Benzylvaline #;Valine, N-benzyl-;NSC 86091;L-Valine, N-(phenylmethyl)-;SCHEMBL8349459;FJBAOZHBRMLMCP-UHFFFAOYSA-N;NSC86091;MFCD00448597;NSC-86091;2-(benzylamino)-3-methylbutanoicacid;AKOS000126237;AKOS016283962;NCGC00327341-01;CS-0273371;EN300-58095;AB01322027-02;2-(benzylamino)-3-methyl-butanoic acid	207.125929	1.83069	missing	otavapep	pluskal_iocb_peptide_Peptide01_E6_id
OZCVNYGMHQVRGC-UHFFFAOYSA-N	OZCVNYGMHQVRGC	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1	Oprea1_689610	Oprea1_689610;AKOS001613413;AKOS016311681;NCGC00674403-01;METHYL 2-[(4-BROMOPHENYL)FORMAMIDO]-3-(1H-INDOL-3-YL)PROPANOATE;methyl 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate	400.042255	2.9066600000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_E6_id
SLESQPKCDPJSKX-OEAKJJBVSA-N	SLESQPKCDPJSKX	COc1c(OCc2ccccc2)ccc(C=NNc2ccccc2C(=O)O)c1	COc1c(OCc2ccccc2)ccc(/C=N/Nc2ccccc2C(=O)O)c1	MFCD09057498	MFCD09057498;AKOS016360971;2-[(2E)-2-[(4-benzyloxy-3-methoxy-phenyl)methylene]hydrazino]benzoic acid	376.142307	2.948840000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_E6_id
IIJAEFRNONKHQP-UHFFFAOYSA-N	IIJAEFRNONKHQP	CC(C)C(NC(=O)Nc1ccccc1)C(=O)O	CC(C)C(NC(=O)Nc1ccccc1)C(=O)O	2-[(anilinocarbonyl)amino]-3-methylbutanoic acid	2-[(anilinocarbonyl)amino]-3-methylbutanoic acid;84860-35-5;3-methyl-2-(phenylcarbamoylamino)butanoic Acid;N-(anilinocarbonyl)valine;3-methyl-2-[(phenylcarbamoyl)amino]butanoic acid;SCHEMBL20335126;DTXSID30387932;MFCD00483843;AKOS000263984;AKOS016302487;3-Methyl-2-(3-phenylureido)butanoicacid;LS-07770;3-Methyl-2-(3-phenylureido)butanoic acid;CS-0221303;EN300-08820;SR-01000267839;SR-01000267839-1;Z55928884	236.116092	1.53669	positive	otavapep	pluskal_iocb_peptide_Peptide01_E6_id
DYMWLRVGPQDELA-UHFFFAOYSA-N	DYMWLRVGPQDELA	CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O	CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O	1706428-51-4	1706428-51-4;1-(TERT-BUTOXYCARBONYL)PYRROLIDINE-2,3-DICARBOXYLIC ACID;SCHEMBL1943658;1-[(tert-butoxy)carbonyl]pyrrolidine-2,3-dicarboxylic acid;AKOS024461910;EN300-749142;1-(TERT-BUTOXYCARBONYL)PYRROLIDINE-2,3-DICARBOXYLICACID;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid;1-tert-butoxycarbonylpyrrolidine-2,3-dicarboxylic acid	259.105587	0.7811999999999998	negative	otavapep	pluskal_iocb_peptide_Peptide01_E7_id
OXQJLJKNTKNRIK-UHFFFAOYSA-N	OXQJLJKNTKNRIK	COc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O	COc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O	EiM07-18656	EiM07-18656;AKOS005555254;AKOS016377782;3-(4-cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide;3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide	467.19574	2.8898900000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_E7_id
BJHBWKDYJUPVOO-UHFFFAOYSA-N	BJHBWKDYJUPVOO	Cc1cc(C)nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	Cc1cc(C)nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	AKOS002359711	AKOS002359711;4,6-dimethyl-N-[4-(1-piperidylsulfonyl)phenyl]pyrimidin-2-amine	346.146347	2.03299	positive	otavapep	pluskal_iocb_peptide_Peptide01_E7_id
AINLQMYUCLAXPC-UHFFFAOYSA-N	AINLQMYUCLAXPC	Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(Nc3cc(Cl)c(F)cc3)n2)c1	Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(Nc3cc(Cl)c(F)cc3)n2)c1	898630-65-4	898630-65-4;N2-(3-CHLORO-4-FLUOROPHENYL)-N4-(3,5-DIMETHYLPHENYL)-6-(MORPHOLIN-4-YL)-1,3,5-TRIAZINE-2,4-DIAMINE;N2-(3-chloro-4-fluorophenyl)-N4-(3,5-dimethylphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine;AKOS016391811;F2703-0338;4-N-(3-chloro-4-fluorophenyl)-2-N-(3,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;N2-(3-chloro-4-fluoro-phenyl)-N4-(3,5-dimethylphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine	428.152765	2.59227	positive	otavapep	pluskal_iocb_peptide_Peptide01_E7_id
VJCANGHIFSKRFF-UHFFFAOYSA-N	VJCANGHIFSKRFF	N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1	N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1	5-amino-6-cyano-7-phenyl-2-(phenylamino)thieno[3,2-b]pyridine-3-carboxamide	5-amino-6-cyano-7-phenyl-2-(phenylamino)thieno[3,2-b]pyridine-3-carboxamide;836664-59-6;CHEMBL600819;BDBM50306767;STK952910;5-amino-2-anilino-6-cyano-7-phenylthieno[3,2-b]pyridine-3-carboxamide;AKOS002205405;VU0608742-1;AB00683839-01;SR-01000300016;SR-01000300016-1;F3284-8549;5-amino-2-anilino-6-cyano-7-phenyl-thieno[3,2-b]pyridine-3-carboxamide	385.099731	2.19999	both	otavapep	pluskal_iocb_peptide_Peptide01_E7_id
LMLSSYWZBJKKEA-UHFFFAOYSA-N	LMLSSYWZBJKKEA	COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1	COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1	3-(1H-imidazol-5-yl)-2-(4-methoxybenzamido)propanoic acid	3-(1H-imidazol-5-yl)-2-(4-methoxybenzamido)propanoic acid;CBMicro_000245;Oprea1_134567;N-(4-methoxybenzoyl)histidine;CHEMBL264955;SCHEMBL9830731;3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid;SMSF0005536;MFCD00708117;AKOS000127481;AKOS000273927;AKOS016040213;CB01417;BIM-0000031.P001;F3096-1355	289.106256	0.2721699999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_E7_id
SINPULRVLTZZDZ-UHFFFAOYSA-N	SINPULRVLTZZDZ	O=C(CC(c1ccccc1)c1ccccc1)NCCc1csc(-c2cnccc2)n1	O=C(CC(c1ccccc1)c1ccccc1)NCCc1csc(-c2cnccc2)n1	AKOS005588665	AKOS005588665;3,3-diphenyl-N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)propanamide;3,3-diphenyl-N-[2-[2-(3-pyridyl)thiazol-4-yl]ethyl]propanamide	413.156183	4.541850000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_E7_id
QHKDSLZGYPEIJY-UHFFFAOYSA-N	QHKDSLZGYPEIJY	O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1	O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1	AKOS024459039	AKOS024459039;5-[[2-[4-(carboxymethyl)anilino]pyrimidin-4-yl]amino]-2-hydroxy-benzoic acid	380.11207	0.9004299999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_E7_id
YOOHANJKYCQHED-UHFFFAOYSA-N	YOOHANJKYCQHED	CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1	CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1	227626-60-0	"227626-60-0;2-(1-(((tert-Butoxycarbonyl)amino)methyl)cyclohexyl)acetic acid;(1-{[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)acetic acid;[1-(n-boc-aminomethyl)-cyclohexyl]-acetic acid;[1-(Tert-Butoxycarbonylamino-Methyl)-Cyclohexyl]-Acetic Acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic Acid;[1-(N-Boc-aminomethyl)cyclohexyl]acetic acid;MFCD03839829;(1-{[(tert-Butoxycarbonyl)amino]methyl}-cyclohexyl)acetic acid;2-[1-[(Boc-amino)methyl]cyclohexyl]acetic acid;boc-gabapentin;(1-(((tert-butoxycarbonyl)amino)methyl)cyclohexyl)acetic acid;N-rt-Butyloxycarbonyl Gabapentin;SCHEMBL1076767;DTXSID70373152;YOOHANJKYCQHED-UHFFFAOYSA-N;AKOS005175128;BS-11768;SY064308;2-n-boc-aminomethyl-2-cyclohexylacetic acid;CS-0154395;FT-0684281;A13940;EN300-137107;Z839048550;1-(N-tert-butoxycarbonylaminomethyl) cyclohexan acetic acid;1-(n-tert-butoxycarbonylaminomethyl)cyclohexan acetic acid;1-(tert-butoxycarbonylamino-methyl)-cyclohexyl-acetic acid;1-[(tert-Butoxycarbonyl)aminomethyl]-1-Cyclohexane Acetic Acid;2-(1-(((tert-Butoxycarbonyl)amino)methyl)cyclohexyl)aceticacid;2-(1-((tert-butoxycarbonylamino)methyl)cyclohexyl)ethanoic acid;2-[1-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexyl]acetic acid;[1-(tert-Butoxycarbonylamino-methyl)-cyclohexyl]-acetic acid, AldrichCPR;""3-(tert-butoxycarbonyl)-2-cyclohexylpropanoic acid;[1-(N-BOC-AMINOMETHYL)-CYCLOHEXYL]-ACETIC ACID"";2-[1-[(tert-butoxycarbonylamino)methyl]cyclohexyl]acetic acid"	271.178358	2.936300000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_E8_id
YOGOGWMOYMTWKT-UHFFFAOYSA-N	YOGOGWMOYMTWKT	CC(=O)NC(CSC(CC(=O)c1ccc(C)cc1)c1ccco1)C(=O)O	CC(=O)NC(CSC(CC(=O)c1ccc(C)cc1)c1ccco1)C(=O)O	STL487181	STL487181;AKOS000808747;AKOS016374413;SR-01000115952;SR-01000115952-1;N-acetyl-S-[1-(furan-2-yl)-3-(4-methylphenyl)-3-oxopropyl]cysteine;2-acetamido-3-[1-(2-furyl)-3-oxo-3-(p-tolyl)propyl]sulfanyl-propanoic acid	375.114044	3.060490000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_E8_id
KVYJONOKKHYVOV-YJBOKZPZSA-N	KVYJONOKKHYVOV	O=S1(=O)CC(NCc2cc3c(cc2)OCO3)C(S(=O)(=O)c2ccccc2)C1	O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1	HMS3463J06	HMS3463J06;MFCD10567724;AKOS001564648;CCG-156697;(3R4S)-3-(BENZENESULFONYL)-4-{[(2H-13-BENZODIOXOL-5-YL)METHYL]AMINO}-1LAMBDA6-THIOLANE-11-DIONE;rac-(3S,4R)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-thiolan-3-amine	409.065379	0.0568600000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_E8_id
LYULDTTVWMMWBJ-UHFFFAOYSA-N	LYULDTTVWMMWBJ	COc1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1	COc1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1	MFCD29050629	MFCD29050629;AKOS016761271;3-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid	336.12224	1.6310399999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_E8_id
PWCXRQDWBLTWBF-UHFFFAOYSA-N	PWCXRQDWBLTWBF	COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1	COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1	HMS3463E04	HMS3463E04;AKOS004926867;5-(1,1-DIOXIDO-3-OXO-2-ISOTHIAZOLIDINYL)-N-[2-(1H-INDOL-3-YL)ETHYL]-2-METHOXYBENZENESULFONAMIDE;N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide	463.087177	0.3298400000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_E8_id
QEGFNJKRANLPDR-UHFFFAOYSA-N	QEGFNJKRANLPDR	COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12	COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12	N-[(2-hydroxynaphthyl)phenylmethyl](2-methoxyphenyl)carboxamide	N-[(2-hydroxynaphthyl)phenylmethyl](2-methoxyphenyl)carboxamide;303794-91-4;N-((2-hydroxynaphthalen-1-yl)(phenyl)methyl)-2-methoxybenzamide;N-[(2-hydroxynaphthalen-1-yl)(phenyl)methyl]-2-methoxybenzamide;Oprea1_872623;MFCD00707924;STL331860;AKOS002260879;AKOS016311567;SR-01000404390;SR-01000404390-1;F3284-0633;N-[(2-hydroxy-1-naphthyl)-phenyl-methyl]-2-methoxy-benzamide	383.152144	3.5560300000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_E8_id
CJDZNSGUVUZSMR-UHFFFAOYSA-N	CJDZNSGUVUZSMR	CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1	CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1	STK655787	STK655787;AKOS005586328;4-[(1,1-dioxidotetrahydrothiophen-3-yl)sulfonyl]-N-[2-(propan-2-yloxy)phenyl]benzamide;4-(1,1-dioxothiolan-3-yl)sulfonyl-N-(2-isopropoxyphenyl)benzamide	437.096679	1.6811599999999998	negative	otavapep	pluskal_iocb_peptide_Peptide01_E8_id
IZNBBPMTGBAWDW-UHFFFAOYSA-N	IZNBBPMTGBAWDW	COc1c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Cl)cc1	COc1c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Cl)cc1	Cambridge id 7278467	Cambridge id 7278467;STL301248;AKOS022118153;SR-01000257269;SR-01000257269-1;N-(5-chloro-2-methoxyphenyl)-4,6-di(morpholin-4-yl)-1,3,5-triazin-2-amine;N-(5-chloro-2-methoxy-phenyl)-4,6-dimorpholino-1,3,5-triazin-2-amine	406.152016	-0.0344499999999978	positive	otavapep	pluskal_iocb_peptide_Peptide01_E8_id
LIGWQMUAAZGCGR-UHFFFAOYSA-N	LIGWQMUAAZGCGR	CCNc1nc2nnc(SCC(=O)Nc3ccccc3)n2c(NCC)n1	CCNc1nc2nnc(SCC(=O)Nc3ccccc3)n2c(NCC)n1	MLS000679022	MLS000679022;CHEMBL1889341;HMS2739I16;AKOS016380172;SMR000323415;SR-01000444070;SR-01000444070-1;2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenyl-acetamide	372.148078	0.6496499999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_E9_id
RRDRUFXLWPDXSN-UHFFFAOYSA-N	RRDRUFXLWPDXSN	O=C(CCNc1ncccn1)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12	O=C(CCNc1ncccn1)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12	1401568-10-2	1401568-10-2;N-[2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-pyrimidinylamino)propanamide;EiM08-30655;AKOS022135113;N-[2-(4-FLUOROPHENYL)-2-(1H-INDOL-3-YL)ETHYL]-3-[(PYRIMIDIN-2-YL)AMINO]PROPANAMIDE;N-[2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(pyrimidin-2-ylamino)propanamide	403.180839	2.9288500000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_E9_id
MYRTWMRQFUVQHY-NRFANRHFSA-N	MYRTWMRQFUVQHY	Cc1c2oc(=O)c3c(CCC3)c2ccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	Cc1c2oc(=O)c3c(CCC3)c2ccc1OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	EiM07-17170	EiM07-17170;AKOS016390332;3-(1H-INDOL-3-YL)-2-[2-({6-METHYL-4-OXO-1H,2H,3H,4H-CYCLOPENTA[C]CHROMEN-7-YL}OXY)ACETAMIDO]PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]propanoic acid	460.163436	2.6241200000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_E9_id
HBJUFAHIACMPFY-UHFFFAOYSA-N	HBJUFAHIACMPFY	O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F	O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F	Kinome_1261	Kinome_1261;Bisanilinopyrimidine, 3m;4-anilinopyrimidine 14a;CHEMBL244793;BDBM16011;AKOS025142293;2-{[5-fluoro-2-(phenylamino)pyrimidin-4-yl]amino}benzoic acid;2-[(2-anilino-5-fluoro-pyrimidin-4-yl)amino]benzoic acid	324.102254	2.2239499999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_E9_id
PAQNBUMFNNCFQV-UHFFFAOYSA-N	PAQNBUMFNNCFQV	CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O	CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O	IFLab2_000104	IFLab2_000104;Oprea1_241726;(3-hydroxy-2-naphthoyl)valine;IFLab1_006058;HMS1429D08;AKOS002286179;AKOS016054809;IDI1_019130;SR-01000013298;SR-01000013298-1;F1574-0033;2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-methyl-butanoic acid	287.115758	1.4388599999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_E9_id
BFYQKYUCINVHJM-UHFFFAOYSA-N	BFYQKYUCINVHJM	CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCc1ccccc1	CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCc1ccccc1	Oprea1_573715	Oprea1_573715;AKOS000669883;N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide	432.204907	3.5121400000000023	positive	otavapep	pluskal_iocb_peptide_Peptide01_E9_id
YJEZZDPAHQKFGY-UHFFFAOYSA-N	YJEZZDPAHQKFGY	Cc1c(C)cc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1	Cc1c(C)cc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1	AKOS004933128	AKOS004933128;5-(3,4-DIMETHYLPHENYL)-1-(1,1-DIOXIDOTETRAHYDRO-3-THIOPHENYL)-N-[2-(1H-INDOL-3-YL)ETHYL]-1H-PYRAZOLE-3-CARBOXAMIDE;5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrazole-3-carboxamide	476.188212	2.9530600000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_E9_id
LEMVXFLDSISVNM-INIZCTEOSA-N	LEMVXFLDSISVNM	O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc1	O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc1	L-Tryptophan, N-((4-fluorophenyl)sulfonyl)-	L-Tryptophan, N-((4-fluorophenyl)sulfonyl)-;N-((4-Fluorophenyl)sulfonyl)-L-tryptophan;B-539;85979-02-8;Oprea1_804818;SCHEMBL7468980;DTXSID80235318;LEMVXFLDSISVNM-INIZCTEOSA-N;AKOS016402494;(S)-2-(4-Fluoro-benzenesulfonylamino)-3-(1H-Indol-3-yl)-propionic acid;(2S)-2-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid	362.073656	1.6900600000000003	negative	otavapep	pluskal_iocb_peptide_Peptide01_E9_id
FPKHNNQXKZMOJJ-NSHDSACASA-N	FPKHNNQXKZMOJJ	CSCCC(NC(=O)OCc1ccccc1)C(=O)O	CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	1152-62-1	"1152-62-1;Z-Met-OH;N-CBZ-L-METHIONINE;Z-L-Methionine;Cbz-L-Methionine;CBZ-MET-OH;(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid;L-Methionine, N-[(phenylmethoxy)carbonyl]-;MFCD00065124;N-[(benzyloxy)carbonyl]-L-methionine;N-Carbobenzoxy-L-methionine;N-Carbobenzyloxy-L-methionine;N-Cbz methionine;BENZYLOXYCARBONYL-L-METHIONINE;(S)-Cbz methionine;N-[(Benzyloxy)carbonyl](methyl)homocysteine #;Z-L-Methionine, 97%;Z-L-MET-OH;MLS000521452;N-Benzyloxycarbonyl methionine;SCHEMBL1157282;CHEMBL1713556;DTXSID901306173;HMS2453O15;((Benzyloxy)carbonyl)-L-methionine;(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid;BBL012095;STK730616;AKOS001661703;AKOS015923286;AM81984;CCG-114114;CS-W014002;HY-W013286;N-BENZYLOXYCARBONYL-L-METHIONINE;N-ALPHA-CARBOBENZOXY-L-METHIONINE;NCGC00245950-01;AS-35009;N-[(Phenylmethoxy)carbonyl]-L-methionine;SMR000131860;Z-Met-OH, puriss., >=99.0% (T);N-ALPHA-BENZYLOXYCARBONYL-L-METHIONINE;N-{[(Phenylmethyl)oxy]carbonyl}-L-methionine;EN300-5014673;A803399;SR-01000084222;J-300199;Q-101650;SR-01000084222-1;(S)-2-(benzyloxycarbonylamino)-4-(methylthio)butanoic acid;""(2S)-2-(benzyloxycarbonylamino)-4-methylsulfanyl-butanoic acid;N-Cbz-L-Methionine"";rac-(2S)-2-(benzyloxycarbonylamino)-4-methylsulfanyl-butanoic acid"	283.087829	2.06439	missing	otavapep	pluskal_iocb_peptide_Peptide01_E10_id
MZLDSYCNJZQTAJ-UHFFFAOYSA-N	MZLDSYCNJZQTAJ	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1	2-[(Furan-2-carbonyl)-amino]-3-(1H-indol-3-yl)-propionic acid	2-[(Furan-2-carbonyl)-amino]-3-(1H-indol-3-yl)-propionic acid;293324-78-4;MLS000026919;Oprea1_446959;Oprea1_666776;CHEMBL1731838;N-(furan-2-ylcarbonyl)tryptophan;HMS2383J21;MFCD00408251;STK086251;AKOS000132048;AKOS016044839;SMR000122904;2-(furan-2-carbonylamino)-3-(1H-indol-3-yl)propanoic acid	298.095357	1.6487600000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_E10_id
SDRWFRIOIIPJCM-UHFFFAOYSA-N	SDRWFRIOIIPJCM	Cc1c(N(C)S(C)(=O)=O)c(C)c(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1	Cc1c(N(C)S(C)(=O)=O)c(C)c(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1	AKOS002315563	AKOS002315563;AKOS016323743;2-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]pentanedioic acid	422.081758	-0.3024999999999975	both	otavapep	pluskal_iocb_peptide_Peptide01_E10_id
RIHMNQDPKIZXNN-SECBINFHSA-N	RIHMNQDPKIZXNN	Cc1nc(CC(=O)NC(CCCNC(N)=O)C(=O)O)cs1	Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1	AKOS005665763	AKOS005665763;rac-(2R)-2-[[2-(2-methylthiazol-4-yl)acetyl]amino]-5-ureido-pentanoic acid	314.104876	-0.0974999999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_E10_id
ZKIUZXSOQMYIAW-UHFFFAOYSA-N	ZKIUZXSOQMYIAW	O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	EiM07-29406	EiM07-29406;AKOS016401691;3-(5-HYDROXY-1H-INDOL-3-YL)-2-{2-[(2-OXO-4-PHENYL-2H-CHROMEN-7-YL)OXY]ACETAMIDO}PROPANOIC ACID;3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxo-4-phenyl-chromen-7-yl)oxyacetyl]amino]propanoic acid	498.142701	2.5213	both	otavapep	pluskal_iocb_peptide_Peptide01_E10_id
CVZFGUFGHBUTRH-UHFFFAOYSA-N	CVZFGUFGHBUTRH	COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC	COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC	301306-49-0	301306-49-0;isobutyl 4-(3,4,5-trimethoxybenzamido)benzoate;2-METHYLPROPYL 4-(3,4,5-TRIMETHOXYBENZAMIDO)BENZOATE;Oprea1_592651;Oprea1_798222;2-methylpropyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoate;AKOS002270823;VU0508949-1;isobutyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoate;F3095-0968	387.168188	1.90024	both	otavapep	pluskal_iocb_peptide_Peptide01_E10_id
VXHNQGJCBYKWFP-INIZCTEOSA-N	VXHNQGJCBYKWFP	CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1	1-[N-(tert-butoxycarbonyl)-L-phenylalanyl]piperidine-4-carboxylic acid	1-[N-(tert-butoxycarbonyl)-L-phenylalanyl]piperidine-4-carboxylic acid;1164466-05-0;MFCD04016898;1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carboxylic acid;MLS000551714;CHEMBL1705739;HMS2158O17;AKOS016375517;LS-09786;SMR000145639;CS-0316641;1-((Tert-butoxycarbonyl)-L-phenylalanyl)piperidine-4-carboxylic acid;1-[N-(tert-butoxycarbonyl)-L-phenylalanyl]piperidine-4-carboxylicacid;1-((S)-2-tert-Butoxycarbonylamino-3-phenyl-propionyl)-piperidine-4-carboxylic acid;1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carboxylic acid;1-[rac-(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]piperidine-4-carboxylic acid	376.199822	2.3908900000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_E10_id
OHWVKHQVXLWJRT-KRWDZBQOSA-N	OHWVKHQVXLWJRT	O=C(NC(Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1	O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1	CHEMBL4950191	CHEMBL4950191;AKOS027475302;N-[rac-(1S)-1-benzyl-2-oxo-2-(1-piperidyl)ethyl]morpholine-4-carboxamide	345.205242	1.59729	positive	otavapep	pluskal_iocb_peptide_Peptide01_E10_id
JKCMWTVELNNQTF-CQSZACIVSA-N	JKCMWTVELNNQTF	Cc1c(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2	Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2	STL463429	STL463429;AKOS016379186;N~5~-carbamoyl-N~2~-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]-D-ornithine;5-(CARBAMOYLAMINO)-2-[3-(7-HYDROXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)PROPANAMIDO]PENTANOIC ACID;rac-(2R)-2-[3-(7-hydroxy-4-methyl-2-oxo-chromen-3-yl)propanoylamino]-5-ureido-pentanoic acid	405.1536	0.6571600000000011	both	otavapep	pluskal_iocb_peptide_Peptide01_E11_id
FQNXFCUYEOEERI-KRWDZBQOSA-N	FQNXFCUYEOEERI	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1	AKOS005585515	AKOS005585515;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-4-fluoro-benzamide	367.13322	2.5571800000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_E11_id
OPZCXBMJABWHLX-UHFFFAOYSA-N	OPZCXBMJABWHLX	CCOc1c(OC)cc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1	CCOc1c(OC)cc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1	AKOS001912927	AKOS001912927;AKOS016325205;N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide;N-[2-(4-ethoxy-3-methoxy-phenyl)-2-(1H-indol-3-yl)ethyl]-2-methyl-propanamide	380.209993	3.0166400000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_E11_id
RSYYQCDERUOEFI-JTQLQIEISA-N	RSYYQCDERUOEFI	NC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)O	NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O	154-92-7	154-92-7;Bz-Arg-OH;N-alpha-Benzoyl-L-arginine;Benzoyl-L-arginine;N-Benzoyl-L-arginine;N2-Benzoyl-L-arginine;Bz-L-Arg-OH;L-Arginine, N2-benzoyl-;N~2~-(Benzenecarbonyl)-L-Arginine;Arginine, N2-benzoyl-;MFCD00001763;bzo-arg-oh;Bz-Arg;EINECS 205-837-7;NSC 118519;(2S)-5-carbamimidamido-2-(phenylformamido)pentanoic acid;N(2)-benzoyl-L-arginine;alpha-N-benzoyl-L-arginine;Nalpha -benzoyl-L-arginine;n(alpha)-benzoyl-l-arginine;CHEMBL25380;L-Arginine, N(2)-benzoyl-;SCHEMBL188590;N- alpha -Benzoyl-L-arginine;N-.alpha.-Benzoyl-L-arginine;CHEBI:90086;N(.alpha.)-Benzolyl-L-arginine;DTXSID801315997;AKOS005175151;CS-W009300;FD10547;HY-W008584;AC-19173;AS-12261;(S)-2-Benzoylamino-5-guanidino-pentanoic acid;EN300-302944;6JY;rac-(2S)-2-benzamido-5-guanidino-pentanoic acid	278.13789	-0.1315099999999991	both	otavapep	pluskal_iocb_peptide_Peptide01_E11_id
CBTHGXMOCMDMFR-UHFFFAOYSA-N	CBTHGXMOCMDMFR	Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1	Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1	Oprea1_103828	Oprea1_103828;MFCD00352902;AKOS001058582;Z56851837;N-[3-(4-aminoanilino)quinoxalin-2-yl]benzenesulfonamide	391.110296	1.69753	both	otavapep	pluskal_iocb_peptide_Peptide01_E11_id
KYEOPRCMLYGLKJ-UHFFFAOYSA-N	KYEOPRCMLYGLKJ	O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1	O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1	AKOS005591135	"AKOS005591135;""N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-ethanesulfonamide;hydrochloride"""	402.161328	1.68006	positive	otavapep	pluskal_iocb_peptide_Peptide01_E11_id
TWBMEJZSCRMHDA-UHFFFAOYSA-N	TWBMEJZSCRMHDA	O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12	O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12	HMS3456G14	HMS3456G14;2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-phenylethyl]acetamide;AKOS002335723;AKOS016326699;2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]acetamide	388.158706	3.6338500000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_E11_id
WYYCUXZUXHVWDV-IBGZPJMESA-N	WYYCUXZUXHVWDV	O=C(Cc1csc(-c2ccccc2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	SCHEMBL20255990	SCHEMBL20255990;AKOS016402491;N-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(2-phenylthiazol-4-yl)acetyl]amino]propanoic acid	405.114712	2.72814	both	otavapep	pluskal_iocb_peptide_Peptide01_E11_id
BCKDAERGQLSGQB-UHFFFAOYSA-N	BCKDAERGQLSGQB	O=C(O)C(NC1CC1)c1c[nH]c2ccccc12	O=C(O)C(NC1CC1)c1c[nH]c2ccccc12	2-(cyclopropylamino)-2-(1H-indol-3-yl)acetic acid	2-(cyclopropylamino)-2-(1H-indol-3-yl)acetic acid;1214684-07-7;(cyclopropylamino)(1H-indol-3-yl)acetic acid;MFCD13176346;BBL032275;STK935141;AKOS005664602;NS-02973;EN300-186410;2-(cyclopropylamino)-2-(1H-indol-3-yl)aceticacid;Z1698590753;(Cyclopropylamino)(1H-indol-3-yl)acetic acid (cPr-DL-nTrp-OH)	230.105528	1.5624699999999998	missing	otavapep	pluskal_iocb_peptide_Peptide01_E12_id
PXCRXNJJZOTJLE-UHFFFAOYSA-N	PXCRXNJJZOTJLE	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(F)cc2)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(F)cc2)n1	AKOS016027025	AKOS016027025;5-chloro-N-[1-[(4-fluorophenyl)carbamoyl]-3-methylsulfanyl-propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	456.085674	3.7180700000000018	both	otavapep	pluskal_iocb_peptide_Peptide01_E12_id
FAAVKTZUPDUPIZ-UHFFFAOYSA-N	FAAVKTZUPDUPIZ	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1	AKOS016027466	AKOS016027466;5-chloro-N-[3-methylsulfanyl-1-(o-tolylcarbamoyl)propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	452.110746	3.8326800000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_E12_id
IPJLKPWXBCNKLW-UHFFFAOYSA-N	IPJLKPWXBCNKLW	CN(C)c1ccc(CN(CC2CCCO2)C(=O)Cc2cccc3ccccc23)cc1	CN(C)c1ccc(CN(CC2CCCO2)C(=O)Cc2cccc3ccccc23)cc1	AKOS002297972	AKOS002297972;AKOS016169766;N-[[4-(dimethylamino)phenyl]methyl]-2-(1-naphthyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide	402.230728	3.737650000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_E12_id
HGIFSZXSOSGFMZ-CEISFSOZSA-N	HGIFSZXSOSGFMZ	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2	EiM07-16898	EiM07-16898;AKOS016376914;3-(1H-INDOL-3-YL)-2-{2-[(2-OXO-4-PROPYL-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[2-(2-oxo-4-propyl-chromen-7-yl)oxypropanoylamino]propanoic acid	462.179087	3.277420000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_E12_id
FOMOXFIJVFWWSG-UHFFFAOYSA-N	FOMOXFIJVFWWSG	COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1	COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1	AKOS015861402	AKOS015861402;methyl 2-[[2-[(4-methoxybenzoyl)amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate	426.215472	2.1683699999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_E12_id
KHVGOILYQUJJCR-UHFFFAOYSA-N	KHVGOILYQUJJCR	COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1	COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1	SCHEMBL16005297	SCHEMBL16005297;AKOS015861297;methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-3-phenyl-propanoate	354.157957	1.461189999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_E12_id
ZUKNGDRXCXRVCI-UHFFFAOYSA-N	ZUKNGDRXCXRVCI	CN(C(=O)COc1ccccc1[N+](=O)[O-])C(c1cccs1)c1c[nH]c2ccccc12	CN(C(=O)COc1ccccc1[N+](=O)[O-])C(c1cccs1)c1c[nH]c2ccccc12	STL208070	STL208070;AKOS001544474;AKOS016329101;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYL-2-(2-NITROPHENOXY)ACETAMIDE;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide	421.109627	3.3835400000000018	missing	otavapep	pluskal_iocb_peptide_Peptide01_E12_id
SSTKTMCDROXOIL-UHFFFAOYSA-N	SSTKTMCDROXOIL	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2C	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2C	N-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-5-hydroxytryptophan	N-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-5-hydroxytryptophan;1214214-07-9;EiM07-29403;AKOS016390165;2-[2-(4-ethyl-8-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid	478.174001	2.38422	both	otavapep	pluskal_iocb_peptide_Peptide01_E13_id
RECDMPIKFYPMSE-UHFFFAOYSA-N	RECDMPIKFYPMSE	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2c(C)cc(C)cc2)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2c(C)cc(C)cc2)n1	AKOS016027331	AKOS016027331;5-chloro-N-[1-[(2,4-dimethylphenyl)carbamoyl]-3-methylsulfanyl-propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	466.126396	4.086390000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_E13_id
UENKXGFXRGDPIE-UHFFFAOYSA-N	UENKXGFXRGDPIE	COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1	STL219268	STL219268;AKOS015861935;methyl N-[(4-tert-butylphenyl)carbonyl]phenylalanylglycinate;methyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-phenyl-propanoyl]amino]acetate	396.204907	2.45027	both	otavapep	pluskal_iocb_peptide_Peptide01_E13_id
OUJPTRZVDWHVTQ-UHFFFAOYSA-N	OUJPTRZVDWHVTQ	CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	2-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide	2-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide;AKOS001533516;AKOS016329172;2-ethoxy-N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]benzamide	384.183778	4.073540000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_E13_id
BXPINNBJLNOEOY-HNNXBMFYSA-N	BXPINNBJLNOEOY	CCCCc1cc(=O)oc2c1ccc(OCC(=O)NC(CCC(=O)O)C(=O)O)c2C	CCCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C	EiM07-16978	EiM07-16978;AKOS016390303;2-{2-[(4-BUTYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}PENTANEDIOIC ACID;rac-(2S)-2-[[2-(4-butyl-8-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]pentanedioic acid	419.158017	2.1566600000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_E13_id
MAVPLLTUUMXKHR-UHFFFAOYSA-N	MAVPLLTUUMXKHR	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1	AKOS016027266	AKOS016027266;5-chloro-N-[3-methylsulfanyl-1-(m-tolylcarbamoyl)propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	452.110746	3.8326800000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_E13_id
AHITXPXITHQFPL-UHFFFAOYSA-N	AHITXPXITHQFPL	N#Cc1c(NCCc2ccccc2)oc(C2CC2c2ccccc2)n1	N#Cc1c(NCCc2ccccc2)oc(C2CC2c2ccccc2)n1	CHEMBL5017723	CHEMBL5017723;AKOS024254885;2-(2-phenylcyclopropyl)-5-(2-phenylethylamino)oxazole-4-carbonitrile	329.152812	3.872530000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_E13_id
HLKCSSKUMSPVFI-UHFFFAOYSA-N	HLKCSSKUMSPVFI	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1	5-bromo-N-[2-(1H-indol-3-yl)-2-phenylethyl]furan-2-carboxamide	5-bromo-N-[2-(1H-indol-3-yl)-2-phenylethyl]furan-2-carboxamide;912897-14-4;AKOS002289936;AKOS016329463;Z29961030;5-bromo-N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]furan-2-carboxamide	408.04734	4.492750000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_E13_id
WFMOHGIYKDRBIU-UHFFFAOYSA-N	WFMOHGIYKDRBIU	O=C(NCc1ccccc1)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O	O=C(NCc1ccccc1)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O	Cambridge id 7028743	Cambridge id 7028743;AKOS001870104;AKOS016186061;N-benzyl-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanamide;SR-01000250014;SR-01000250014-1;N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenyl-propanamide	400.178693	2.6117800000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_E14_id
GXGSFSOTSBILAR-UHFFFAOYSA-N	GXGSFSOTSBILAR	COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1	COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1	AKOS015861278	AKOS015861278;methyl 4-[[2-[(4-chlorobenzoyl)amino]-4-methyl-pentanoyl]amino]butanoate	368.150285	2.4991900000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_E14_id
SQPAETCAGFKPTK-UHFFFAOYSA-N	SQPAETCAGFKPTK	CN(C(=O)c1ccccc1[N+](=O)[O-])C(c1cccs1)c1c[nH]c2ccccc12	CN(C(=O)c1ccccc1[N+](=O)[O-])C(c1cccs1)c1c[nH]c2ccccc12	STL210973	STL210973;AKOS002280879;AKOS016329043;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-2-nitro-benzamide	391.099062	4.026040000000003	negative	otavapep	pluskal_iocb_peptide_Peptide01_E14_id
PJENWSLHXDSDPO-UHFFFAOYSA-N	PJENWSLHXDSDPO	CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1	CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1	4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide	4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide;AKOS002334760;AKOS016326713;4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]benzamide	384.183778	4.073540000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_E14_id
JOVJDUGAPNDIGB-UHFFFAOYSA-N	JOVJDUGAPNDIGB	Cn1ncc2c(Nc3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)nc21	Cn1ncc2c(Nc3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)nc21	AKOS001906572	AKOS001906572;CCG-170401;6-(4-benzylpiperazin-1-yl)-1-methyl-N-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine	399.217144	1.80414	positive	otavapep	pluskal_iocb_peptide_Peptide01_E14_id
PDKCBHUCVGPMEE-UHFFFAOYSA-N	PDKCBHUCVGPMEE	Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1	Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1	AKOS015861500	AKOS015861500;N-[1-benzyl-2-oxo-2-(p-tolylmethylamino)ethyl]-4-methyl-benzamide	386.199428	3.6873900000000015	negative	otavapep	pluskal_iocb_peptide_Peptide01_E14_id
CYPBEOKNYRJLEU-FYJGNVAPSA-N	CYPBEOKNYRJLEU	CCc1nc(C#N)c(NN=Cc2cc(Oc3ccccc3)ccc2)o1	CCc1nc(C#N)c(N/N=C/c2cc(Oc3ccccc3)ccc2)o1	AKOS005180065	AKOS005180065;2-ethyl-5-[(2E)-2-[(3-phenoxyphenyl)methylene]hydrazino]oxazole-4-carbonitrile	332.127326	2.8774200000000016	negative	otavapep	pluskal_iocb_peptide_Peptide01_E14_id
PDFAESAAYUNARB-UHFFFAOYSA-N	PDFAESAAYUNARB	COc1ccc(OCC(=O)N(C)C(c2ccc(C)cc2)c2c[nH]c3ccccc23)cc1	COc1ccc(OCC(=O)N(C)C(c2ccc(C)cc2)c2c[nH]c3ccccc23)cc1	AKOS002295799	AKOS002295799;AKOS016329375;N-[1H-indol-3-yl(p-tolyl)methyl]-2-(4-methoxyphenoxy)-N-methyl-acetamide	414.194343	3.594350000000002	negative	otavapep	pluskal_iocb_peptide_Peptide01_E14_id
DPAWJGWKUJMMIH-SFHVURJKSA-N	DPAWJGWKUJMMIH	COC(=O)C(CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12	COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12	AKOS016382709	AKOS016382709;methyl rac-(2S)-4-methylsulfanyl-2-[[2-(2-pyridyl)quinoline-4-carbonyl]amino]butanoate	395.130363	2.4581500000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_E15_id
BHFKERBWGWXNFK-UHFFFAOYSA-N	BHFKERBWGWXNFK	COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1	COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1	2-(4-Methoxy-benzoylamino)-3-phenyl-propionic acid	2-(4-Methoxy-benzoylamino)-3-phenyl-propionic acid;103678-74-6;2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid;Oprea1_360071;SCHEMBL3719426;AKOS000127466;AKOS016051000;A1-00732;2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoic acid	299.115758	1.54907	both	otavapep	pluskal_iocb_peptide_Peptide01_E15_id
ZVZOTNZGFIERAU-UHFFFAOYSA-N	ZVZOTNZGFIERAU	CN(C(=O)c1ccccc1F)C(c1cccs1)c1c[nH]c2ccccc12	CN(C(=O)c1ccccc1F)C(c1cccs1)c1c[nH]c2ccccc12	AKOS001911127	AKOS001911127;AKOS016329522;CCG-154609;2-fluoro-N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-benzamide	364.104562	4.637550000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_E15_id
MIVQZWRFVZBWGD-UHFFFAOYSA-N	MIVQZWRFVZBWGD	COc1ccc(OCC(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)cc1	COc1ccc(OCC(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)cc1	STL208010	STL208010;AKOS001911009;AKOS016329597;CCG-154607;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-2-(4-METHOXYPHENOXY)-N-METHYLACETAMIDE;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-2-(4-methoxyphenoxy)-N-methylacetamide;N-[1H-indol-3-yl(2-thienyl)methyl]-2-(4-methoxyphenoxy)-N-methyl-acetamide	406.135114	3.402140000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_E15_id
YAMKNFSZLXCIML-MRVPVSSYSA-N	YAMKNFSZLXCIML	Cc1nc(C)c(C(=O)NC(CCCNC(N)=O)C(=O)O)s1	Cc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1	AKOS005582887	AKOS005582887;rac-(2R)-2-[(2,4-dimethylthiazole-5-carbonyl)amino]-5-ureido-pentanoic acid	314.104876	0.2273100000000009	both	otavapep	pluskal_iocb_peptide_Peptide01_E15_id
HEHVNXDIGCEEGO-UHFFFAOYSA-N	HEHVNXDIGCEEGO	CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O	CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O	AKOS015861818	AKOS015861818;3-[[2-[(4-chlorobenzoyl)amino]-4-methyl-pentanoyl]amino]propanoic acid	340.118985	2.02069	both	otavapep	pluskal_iocb_peptide_Peptide01_E15_id
FBKDECASHOOOGQ-UHFFFAOYSA-N	FBKDECASHOOOGQ	COC(=O)c1ccccc1NC(=O)c1ccc(OCC(C)C)cc1	COC(=O)c1ccccc1NC(=O)c1ccc(OCC(C)C)cc1	Oprea1_633345	Oprea1_633345;STK729983;AKOS002236759;methyl 2-({[4-(2-methylpropoxy)phenyl]carbonyl}amino)benzoate;methyl 2-[(4-isobutoxybenzoyl)amino]benzoate	327.147058	2.8078600000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_E15_id
QOVYGBXGFMXQKF-UHFFFAOYSA-N	QOVYGBXGFMXQKF	O=C(C(c1ccccc1)c1ccccc1)N1CCc2c(C1)c1ccccc1[nH]2	O=C(C(c1ccccc1)c1ccccc1)N1CCc2c(C1)c1ccccc1[nH]2	2,2-diphenyl-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone	2,2-diphenyl-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone;1010938-94-9;AKOS005535230;2,2-diphenyl-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethan-1-one;2,2-diphenyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone	366.173213	4.237440000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_E15_id
ZOMVHYMSDGBUIQ-UHFFFAOYSA-N	ZOMVHYMSDGBUIQ	Cc1noc2c1c(C(=O)NCCc1c[nH]c3ccccc13)cc(C(C)C)n2	Cc1noc2c1c(C(=O)NCCc1c[nH]c3ccccc13)cc(C(C)C)n2	1190285-01-8	1190285-01-8;N-[2-(1H-indol-3-yl)ethyl]-6-isopropyl-3-methylisoxazolo[5,4-b]pyridine-4-carboxamide;EiM08-09198;AKOS016389562;N-[2-(1H-INDOL-3-YL)ETHYL]-3-METHYL-6-(PROPAN-2-YL)-[1,2]OXAZOLO[5,4-B]PYRIDINE-4-CARBOXAMIDE;N-[2-(1H-indol-3-yl)ethyl]-6-isopropyl-3-methyl-isoxazolo[5,4-b]pyridine-4-carboxamide	362.174276	3.0327400000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_E16_id
ILEXIIWBLQYCTA-UHFFFAOYSA-N	ILEXIIWBLQYCTA	COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cc(OC)c(OC)cc1	COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cc(OC)c(OC)cc1	AKOS015860227	AKOS015860227;methyl 2-[3-[(3,4-dimethoxybenzoyl)amino]propanoylamino]-3-phenyl-propanoate	414.179087	0.6899600000000004	negative	otavapep	pluskal_iocb_peptide_Peptide01_E16_id
XFNNZVHLPCFHJN-UHFFFAOYSA-N	XFNNZVHLPCFHJN	CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)c1c[nH]c2ccccc12	CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)c1c[nH]c2ccccc12	STL208080	STL208080;AKOS001544475;AKOS016329106;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-4-nitrobenzamide;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYL-4-NITROBENZAMIDE;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-4-nitro-benzamide	391.099062	4.026040000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_E16_id
YZGMVTQMTSZFAZ-HNNXBMFYSA-N	YZGMVTQMTSZFAZ	CC(NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O	AKOS016386861	AKOS016386861;(2S)-2-({3-[6-(BENZYLOXY)-1H-INDOL-1-YL]PROPANOYL}AMINO)PROPANOIC ACID;rac-(2S)-2-[3-(6-benzyloxyindol-1-yl)propanoylamino]propanoic acid	366.157957	2.25416	both	otavapep	pluskal_iocb_peptide_Peptide01_E16_id
XDENBYGOCFAOBG-SFHVURJKSA-N	XDENBYGOCFAOBG	COc1cc2c(cc1)cc(C(=O)NC(Cc1ccccc1)C(=O)Nc1nccs1)[nH]2	COc1cc2c(cc1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)[nH]2	STK717431	STK717431;AKOS005534096;2-[(6-METHOXY-1H-INDOL-2-YL)FORMAMIDO]-3-PHENYL-N-(1,3-THIAZOL-2-YL)PROPANAMIDE;Nalpha-[(6-methoxy-1H-indol-2-yl)carbonyl]-N-1,3-thiazol-2-yl-L-phenylalaninamide;6-methoxy-N-[rac-(1S)-1-benzyl-2-oxo-2-(thiazol-2-ylamino)ethyl]-1H-indole-2-carboxamide	420.125612	2.23194	missing	otavapep	pluskal_iocb_peptide_Peptide01_E16_id
NXVNYFBAKNMHHU-UHFFFAOYSA-N	NXVNYFBAKNMHHU	Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1	Cc1cc(C(=O)NC(CC(C)C)C(=O)O)ccc1	SCHEMBL4159712	SCHEMBL4159712;AKOS000127124;AKOS016338219;4-methyl-2-[(3-methylbenzoyl)amino]pentanoic acid	249.136493	2.1147	both	otavapep	pluskal_iocb_peptide_Peptide01_E16_id
WMHUWISAFFSXMJ-UHFFFAOYSA-N	WMHUWISAFFSXMJ	CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	4-ethoxy-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide	4-ethoxy-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide;STL207381;AKOS002335608;AKOS016326578	414.194343	3.6197300000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_E16_id
RPRGRLYIGSKMKK-UHFFFAOYSA-N	RPRGRLYIGSKMKK	COc1cc2c(cc1)[nH]cc2CCNC(=O)c1c(C)nc(NC(=O)CCC(=O)O)s1	COc1cc2c(cc1)[nH]cc2CCNC(=O)c1c(C)nc(NC(=O)CCC(=O)O)s1	EiM08-26631	EiM08-26631;STL472332;AKOS016388617;4-[(5-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid;4-{[5-({[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]AMINO}CARBONYL)-4-METHYL-1,3-THIAZOL-2-YL]AMINO}-4-OXOBUTANOIC ACID;4-[[5-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-4-methyl-thiazol-2-yl]amino]-4-oxo-butanoic acid	430.131091	1.2816499999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_E16_id
KHGQXIQAYOHPEM-NRFANRHFSA-N	KHGQXIQAYOHPEM	COC(=O)C(Cc1ccccc1)NC(=O)NCC1(c2ccc(OC)cc2)CCOCC1	COC(=O)[C@H](Cc1ccccc1)NC(=O)NCC1(c2ccc(OC)cc2)CCOCC1	AKOS005533434	AKOS005533434;methyl rac-(2S)-2-[[4-(4-methoxyphenyl)tetrahydropyran-4-yl]methylcarbamoylamino]-3-phenyl-propanoate	426.215472	2.25507	missing	otavapep	pluskal_iocb_peptide_Peptide01_E17_id
OXEYMGPDKLGFCS-UHFFFAOYSA-N	OXEYMGPDKLGFCS	CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O	CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O	AKOS015860661	AKOS015860661;2-[3-[(4-methylbenzoyl)amino]propanoylamino]-4-methylsulfanyl-butanoic acid	338.130028	1.3279999999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_E17_id
BCLVXHSHVTWTQG-UHFFFAOYSA-N	BCLVXHSHVTWTQG	Cc1cc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)ccc1	Cc1cc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)ccc1	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-(3-methylphenoxy)acetamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-(3-methylphenoxy)acetamide;AKOS002334332;AKOS016326705;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-2-(3-methylphenoxy)acetamide	384.183778	3.7484600000000015	both	otavapep	pluskal_iocb_peptide_Peptide01_E17_id
FZVDIBAHUKOLBU-UHFFFAOYSA-N	FZVDIBAHUKOLBU	O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12	O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12	41260-02-0	41260-02-0;N~1~-[2-(1H-indol-3-yl)ethyl]-3,3-diphenylpropanamide;N-[2-(1H-indol-3-yl)ethyl]-3,3-diphenylpropanamide;AKOS008408110;N-[2-(1H-indol-3-yl)ethyl]-3,3-diphenyl-propanamide	368.188863	4.456250000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_E17_id
ZQGUAWAMPUIZAM-INIZCTEOSA-N	ZQGUAWAMPUIZAM	O=C(Cn1ccc2c1cccc2Br)NC(Cc1ccccc1)C(=O)O	O=C(Cn1ccc2c1cccc2Br)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402564	AKOS016402564;(2S)-2-{[2-(4-BROMO-1H-INDOL-1-YL)ACETYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(4-bromoindol-1-yl)acetyl]amino]-3-phenyl-propanoic acid	400.042255	2.7327700000000004	negative	otavapep	pluskal_iocb_peptide_Peptide01_E17_id
QJVBCTMKNFGQCN-SFHVURJKSA-N	QJVBCTMKNFGQCN	CC(C)NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O	CC(C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O	AKOS016376202	AKOS016376202;rac-(2S)-N-isopropyl-2-(1-oxoisoindolin-2-yl)-3-phenyl-propanamide	322.168128	2.6141700000000005	positive	otavapep	pluskal_iocb_peptide_Peptide01_E17_id
PKLXQSTXIFIWCL-KRWDZBQOSA-N	PKLXQSTXIFIWCL	Cc1cc2ccccc2n1CC(=O)NC(Cc1ccccc1)C(=O)O	Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	EiM08-12773	EiM08-12773;AKOS016392422;(2S)-2-{[2-(2-METHYL-1H-INDOL-1-YL)ACETYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-(2-methylindol-1-yl)acetyl]amino]-3-phenyl-propanoic acid	336.147392	2.22398	both	otavapep	pluskal_iocb_peptide_Peptide01_E17_id
CAKQIVIFIHXUCX-QHCPKHFHSA-N	CAKQIVIFIHXUCX	COc1c(OC)cc(CCNC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)cc1	COc1c(OC)cc(CCNC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)cc1	AKOS001845060	AKOS001845060;SR-01000130923;SR-01000130923-1;N-[2-(3,4-DIMETHOXYPHENYL)ETHYL]-2-(1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)-3-PHENYLPROPANAMIDE;rac-(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxoisoindolin-2-yl)-3-phenyl-propanamide	444.204907	2.48614	positive	otavapep	pluskal_iocb_peptide_Peptide01_E17_id
TXCPJTURHDXNRO-UHFFFAOYSA-N	TXCPJTURHDXNRO	CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O	CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O	1351680-41-5	1351680-41-5;N~4~-[2-(1H-indol-3-yl)ethyl]-2-isopropyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide;EiM08-24407;AKOS016375920;N-[2-(1H-indol-3-yl)ethyl]-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide;N-[2-(1H-indol-3-yl)ethyl]-2-isopropyl-1-oxo-isoquinoline-4-carboxamide	373.179027	3.969830000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_E18_id
ICEVNGNJFACUCY-FQEVSTJZSA-N	ICEVNGNJFACUCY	CC(C)CC(NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1	CC(C)C[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1	AKOS027474175	AKOS027474175;N-[(1S)-1-(1H-13-BENZODIAZOL-2-YL)-3-METHYLBUTYL]-2-(1-METHYL-1H-INDOL-3-YL)ACETAMIDE;2-(1-methylindol-3-yl)-N-[rac-(1S)-1-(1H-benzimidazol-2-yl)-3-methyl-butyl]acetamide	374.210661	3.534440000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_E18_id
HWNKZTJPSHMSST-LJQANCHMSA-N	HWNKZTJPSHMSST	COc1cc2c(c(OC)c1)c(C)c(CC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2	COc1cc2c(c(OC)c1)c(C)c(CC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2	AKOS016379103	AKOS016379103;2-[2-(5,7-DIMETHOXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2R)-2-[[2-(5,7-dimethoxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	464.158351	1.90862	both	otavapep	pluskal_iocb_peptide_Peptide01_E18_id
AGNZVNGKFKRIFC-UHFFFAOYSA-N	AGNZVNGKFKRIFC	O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1	O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1	AKOS016400686	AKOS016400686;1-(1H-INDAZOL-3-YL)-N-[2-(1H-INDOL-3-YL)ETHYL]-5-OXO-3-PYRROLIDINECARBOXAMIDE;1-(1H-indazol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxo-pyrrolidine-3-carboxamide	387.169525	1.4638399999999991	both	otavapep	pluskal_iocb_peptide_Peptide01_E18_id
JEQQZJHZNLUVDH-IBGZPJMESA-N	JEQQZJHZNLUVDH	CC(C)CC(NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O	CC(C)C[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O	AKOS016376006	AKOS016376006;(2S)-4-METHYL-2-({[2-(2-PYRIDYL)-4-QUINOLYL]CARBONYL}AMINO)PENTANOIC ACID;rac-(2S)-4-methyl-2-[[2-(2-pyridyl)quinoline-4-carbonyl]amino]pentanoic acid	363.158292	2.66275	both	otavapep	pluskal_iocb_peptide_Peptide01_E18_id
BVXQBQAHSBWEJC-SFHVURJKSA-N	BVXQBQAHSBWEJC	O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	SCHEMBL20255460	SCHEMBL20255460;AKOS005534940;2-{2-[2-(2,6-DICHLOROPHENYL)-1,3-THIAZOL-4-YL]ACETAMIDO}-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-[2-(2,6-dichlorophenyl)thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	473.036768	4.0349400000000015	both	otavapep	pluskal_iocb_peptide_Peptide01_E18_id
ZTEAPRDBWLLMHX-KRWDZBQOSA-N	ZTEAPRDBWLLMHX	COc1cccc(-c2nc(CC(=O)NC(Cc3ccccc3)C(=O)O)cs2)c1OC	COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)c1OC	SCHEMBL20255691	SCHEMBL20255691;EiM08-11124;AKOS005667710;(2S)-2-({2-[2-(2,3-DIMETHOXYPHENYL)-1,3-THIAZOL-4-YL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-[2-(2,3-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-3-phenyl-propanoic acid	426.124943	1.7676399999999997	both	otavapep	pluskal_iocb_peptide_Peptide01_E18_id
PVFCXMDXBIEMQG-JTQLQIEISA-N	PVFCXMDXBIEMQG	O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O	O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O	1155-62-0	1155-62-0;N-Cbz-L-glutamic acid;N-Carbobenzoxy-L-glutamic acid;Z-Glu-OH;N-Benzyloxycarbonyl-L-glutamic acid;Carbobenzoxy-L-glutamic acid;N-Carbobenzyloxy-l-glutamic acid;L-Glutamic acid, N-[(phenylmethoxy)carbonyl]-;BENZYLOXYCARBONYL-L-GLUTAMIC ACID;N-Benzyloxycarbonylglutamic acid;(2S)-2-(phenylmethoxycarbonylamino)pentanedioic acid;NSC 555;NSC 88494;N-(Benzyloxycarbonyl)-L-glutamic acid;Glutamic acid, N-carboxy-, N-benzyl ester, L-;Cbz-Glu-OH;(S)-2-(((BENZYLOXY)CARBONYL)AMINO)PENTANEDIOIC ACID;N-((Phenylmethoxy)carbonyl)-L-glutamic acid;L-Glutamic acid, N-((phenylmethoxy)carbonyl)-;MFCD00002801;Z-L-Glutamic acid;N-((Phenylmethoxycarbonyl)-L-glutamic acid;63648-73-7;N-(Carbobenzyloxy)-L-glutamic acid;N-[(PHENYLMETHOXY)CARBONYL]-L-GLUTAMIC ACID;Glutamic acid, N-[(phenylmethoxy)carbonyl]-;Cbz-L-Glu;EINECS 214-584-1;n-cbz-glutamic acid;Z-Glu;Z-L-Glu;N-carbobenzoxy glutamic acid;Z-Glu-OH, 99%;SCHEMBL910233;UPCMLD00WCRH4-129;(2S)-2-{[(benzyloxy)carbonyl]amino}pentanedioic acid;CHEMBL355760;BDBM36120;PVFCXMDXBIEMQG-JTQLQIEISA-;DTXSID70883660;((Benzyloxy)carbonyl)-L-glutamic acid;AKOS010397338;AKOS015836890;N-benzyloxycarbonyl-(L)-glutamic acid;CS-W020668;FD21351;N-Benzyloxycarbonylglutamic acid, (L)-;N-[(benzyloxy)carbonyl]-L-glutamic acid;2-Benzyloxycarbonylamino-pentanedioic acid;AC-26243;CS-17392;HY-20165;N-[Phenylmethoxycarbonyl]-L-glutamic acid;(s)-2-(benzyloxycarbonylamino)pentanedioic acid;EN300-149212;M03047;J-300102;Z756446340;N-alpha-BenZyloxycarbonyl-L-glutamic-acid (CbZ-L-Glu-OH);InChI=1/C13H15NO6/c15-11(16)7-6-10(12(17)18)14-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1;rac-(2S)-2-(benzyloxycarbonylamino)pentanedioic acid	281.089937	1.17609	negative	otavapep	pluskal_iocb_peptide_Peptide01_E18_id
GUPDNGGAZSGPES-SFHVURJKSA-N	GUPDNGGAZSGPES	O=C(CN1Cc2ccccc2C1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CN1Cc2ccccc2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS016402464	AKOS016402464;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(1-oxoisoindolin-2-yl)acetyl]amino]propanoic acid	377.137556	1.3432499999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_E19_id
NRMJYTXEQJJQGK-UHFFFAOYSA-N	NRMJYTXEQJJQGK	CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1	CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1	1232791-18-2	1232791-18-2;2-[acetyl(cyclopentyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide;EiM08-15483;AKOS005667807;2-(N-CYCLOPENTYLACETAMIDO)-N-[2-(1H-IMIDAZOL-4-YL)ETHYL]-4-METHYL-1,3-THIAZOLE-5-CARBOXAMIDE;2-[acetyl(cyclopentyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-thiazole-5-carboxamide	361.157246	1.89788	both	otavapep	pluskal_iocb_peptide_Peptide01_E19_id
OQRIORVPGMFSJO-CQSZACIVSA-N	OQRIORVPGMFSJO	Cc1c(CC(=O)NC(CCCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2	Cc1c(CC(=O)N[C@H](CCCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2	AKOS016379140	AKOS016379140;6-(CARBAMOYLAMINO)-2-[2-(7-HYDROXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]HEXANOIC ACID;rac-(2R)-2-[[2-(7-hydroxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]-6-ureido-hexanoic acid	405.1536	0.6571600000000011	negative	otavapep	pluskal_iocb_peptide_Peptide01_E19_id
PKIVWSCIDQAKPU-UHFFFAOYSA-N	PKIVWSCIDQAKPU	CCc1cc(-c2c(-c3nc(C)cs3)c(N)n[nH]2)c(O)cc1OCc1ccccc1	CCc1cc(-c2c(-c3nc(C)cs3)c(N)n[nH]2)c(O)cc1OCc1ccccc1	AKOS004937069	AKOS004937069;2-[5-amino-4-(4-methylthiazol-2-yl)-1H-pyrazol-3-yl]-5-benzyloxy-4-ethyl-phenol	406.146347	2.7082200000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_E19_id
XNUAIXPEKLRKEP-FQEVSTJZSA-N	XNUAIXPEKLRKEP	COc1ccc(-c2nc(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1	COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1	SCHEMBL20255602	SCHEMBL20255602;STK632378;AKOS005564854;N-{[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl}-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methoxyphenyl)thiazol-4-yl]acetyl]amino]propanoic acid	435.125277	2.27433	both	otavapep	pluskal_iocb_peptide_Peptide01_E19_id
HOBWIDXOHSSCHB-INIZCTEOSA-N	HOBWIDXOHSSCHB	O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)NC(Cc1ccccc1)C(=O)O	O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1ccccc1)C(=O)O	SCHEMBL21560115	SCHEMBL21560115;AKOS005585248;(2S)-2-({2-[2-(2,6-DICHLOROPHENYL)-1,3-THIAZOL-4-YL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-[2-(2,6-dichlorophenyl)thiazol-4-yl]acetyl]amino]-3-phenyl-propanoic acid	434.025869	3.9820600000000015	both	otavapep	pluskal_iocb_peptide_Peptide01_E19_id
ZSFRFNGRVYRJOV-SFHVURJKSA-N	ZSFRFNGRVYRJOV	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-n2cnnn2)ccc1	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-n2cnnn2)ccc1	AKOS005535092	AKOS005535092;METHYL 3-(1H-INDOL-3-YL)-2-{[3-(1H-1,2,3,4-TETRAZOL-1-YL)PHENYL]FORMAMIDO}PROPANOATE;methyl rac-(2S)-3-(1H-indol-3-yl)-2-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate	390.144038	0.9298499999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_E19_id
KFVWLODQGCNZSF-VXKWHMMOSA-N	KFVWLODQGCNZSF	COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CC1	COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)CC1	AKOS005533483	AKOS005533483;methyl rac-(2S)-3-phenyl-2-[[4-[[rac-(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]carbamoyl]piperazine-1-carbonyl]amino]propanoate	496.232185	1.4823800000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_E19_id
GUVAFKOGRWLKTC-UHFFFAOYSA-N	GUVAFKOGRWLKTC	O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1	O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1	N-({4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl}carbonyl)-beta-alanine	N-({4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl}carbonyl)-beta-alanine;951943-03-6;MFCD09853225;STL237464;AKOS016402321;3-[({4-[3-(1H-INDOL-3-YL)PROPANOYL]PIPERAZINO}CARBONYL)AMINO]PROPANOIC ACID;3-[[4-[3-(1H-indol-3-yl)propanoyl]piperazine-1-carbonyl]amino]propanoic acid	372.179755	0.9458700000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_E20_id
JMOWXWVVSVIBKV-GOSISDBHSA-N	JMOWXWVVSVIBKV	Cc1c(CC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3c(cc12)c(C(C)(C)C)co3	Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3c(cc12)c(C(C)(C)C)co3	AKOS016379060	AKOS016379060;rac-(2R)-2-[[2-(3-tert-butyl-5,9-dimethyl-7-oxo-furo[3,2-g]chromen-6-yl)acetyl]amino]-5-ureido-pentanoic acid	485.2162	2.838150000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_E20_id
WYNUVWKXIBKXMI-UHFFFAOYSA-N	WYNUVWKXIBKXMI	CC(C)C(NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O	CC(C)C(NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O	AKOS025280298	AKOS025280298;3-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]butanoic acid	307.16444	0.0367900000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_E20_id
LBKRFFPVBWDSHN-YGRLFVJLSA-N	LBKRFFPVBWDSHN	CCC(C)C(NC(=O)c1cc2c(cc1)ccn2C)C(=O)O	CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O	AKOS025146045	AKOS025146045;(2S,3R)-3-METHYL-2-{[(1-METHYL-1H-INDOL-6-YL)CARBONYL]AMINO}PENTANOIC ACID;rac-(2S,3R)-3-methyl-2-[(1-methylindole-6-carbonyl)amino]pentanoic acid	288.147392	1.92427	both	otavapep	pluskal_iocb_peptide_Peptide01_E20_id
SISZTTCTWSIEMI-MRXNPFEDSA-N	SISZTTCTWSIEMI	CC(C)c1ccc(-c2nc(CC(=O)NC(CCCNC(N)=O)C(=O)O)cs2)cc1	CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1	SCHEMBL21560187	SCHEMBL21560187;AKOS016376776;rac-(2R)-2-[[2-[2-(4-isopropylphenyl)thiazol-4-yl]acetyl]amino]-5-ureido-pentanoic acid	418.167476	2.004459999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_E20_id
RISRROMVWBINST-IBGZPJMESA-N	RISRROMVWBINST	CC(C)CC(NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O	CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O	AKOS016376056	AKOS016376056;(2S)-4-METHYL-2-({2-[3-(1-NAPHTHYL)-6-OXO-1(6H)-PYRIDAZINYL]ACETYL}AMINO)PENTANOIC ACID;rac-(2S)-4-methyl-2-[[2-[3-(1-naphthyl)-6-oxo-pyridazin-1-yl]acetyl]amino]pentanoic acid	393.168856	2.7704500000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_E20_id
ZZUSRAIWJLJOTL-UHFFFAOYSA-N	ZZUSRAIWJLJOTL	O=C(NC(CO)Cc1ccccc1)c1c(-n2cnnn2)cc(F)cc1	O=C(NC(CO)Cc1ccccc1)c1c(-n2cnnn2)cc(F)cc1	AKOS016401583	AKOS016401583;N-(1-benzyl-2-hydroxy-ethyl)-4-fluoro-2-(tetrazol-1-yl)benzamide	341.128803	0.8353699999999991	missing	otavapep	pluskal_iocb_peptide_Peptide01_E20_id
SLWQCKXHHIBMGQ-IBGZPJMESA-N	SLWQCKXHHIBMGQ	Cc1cc(=O)n(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12	Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12	AKOS027472733	AKOS027472733;(2S)-3-(1H-INDOL-3-YL)-2-({2-[4-METHYL-2-OXO-1(2H)-QUINOLINYL]ACETYL}AMINO)PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-1-quinolyl)acetyl]amino]propanoic acid	403.153206	2.536950000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_E20_id
MTVFEMFSISSPDY-NRFANRHFSA-N	MTVFEMFSISSPDY	CC(C)C(NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	CC(C)[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O	AKOS005670042	AKOS005670042;(2S)-2-({2-[5-(BENZYLOXY)-1H-INDOL-1-YL]ACETYL}AMINO)-3-METHYLBUTANOIC ACID;rac-(2S)-2-[[2-(5-benzyloxyindol-1-yl)acetyl]amino]-3-methyl-butanoic acid	380.173607	2.50016	both	otavapep	pluskal_iocb_peptide_Peptide01_E21_id
HPXKVLPDMGKMAW-UHFFFAOYSA-N	HPXKVLPDMGKMAW	O=C(NCCc1c[nH]c2c1cc(F)cc2)c1ccccc1-n1cnnn1	O=C(NCCc1c[nH]c2c1cc(F)cc2)c1ccccc1-n1cnnn1	1374541-00-0	1374541-00-0;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(1H-1,2,3,4-tetraazol-1-yl)benzamide;EiM08-24604;AKOS024460133;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(tetrazol-1-yl)benzamide	350.129137	1.5273500000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_E21_id
GUSPRKBVHWDTTD-UHFFFAOYSA-N	GUSPRKBVHWDTTD	CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O	CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O	AKOS016375541	AKOS016375541;2-(1-(3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-4-methyl-1-oxopentan-2-yl)isoindolin-1-one;2-[3-METHYL-1-(1,3,4,5-TETRAHYDRO-2H-PYRIDO[4,3-B]INDOL-2-YLCARBONYL)BUTYL]-1-ISOINDOLINONE;2-[3-methyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)butyl]isoindolin-1-one	401.210327	3.476040000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_E21_id
AQUGTQBXJZHCNG-FQEVSTJZSA-N	AQUGTQBXJZHCNG	COc1ccccc1CN1C(=O)NC(CCC(=O)NCCc2c[nH]c3c2cc(F)cc3)C1=O	COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCc2c[nH]c3c2cc(F)cc3)C1=O	AKOS025145929	AKOS025145929;(S)-N-(2-(5-fluoro-1H-indol-3-yl)ethyl)-3-(1-(2-methoxybenzyl)-2,5-dioxoimidazolidin-4-yl)propanamide;N-[2-(5-FLUORO-1H-INDOL-3-YL)ETHYL]-3-{1-[(2-METHOXYPHENYL)METHYL]-2,5-DIOXOIMIDAZOLIDIN-4-YL}PROPANAMIDE;N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[rac-(4S)-1-[(2-methoxyphenyl)methyl]-2,5-dioxo-imidazolidin-4-yl]propanamide	452.185984	1.87485	both	otavapep	pluskal_iocb_peptide_Peptide01_E21_id
ANSFBWSCPNYMFA-UHFFFAOYSA-N	ANSFBWSCPNYMFA	O=C(O)CC1(Cn2cnnn2)CCCCC1	O=C(O)CC1(Cn2cnnn2)CCCCC1	[1-(1H-tetrazol-1-ylmethyl)cyclohexyl]acetic acid	[1-(1H-tetrazol-1-ylmethyl)cyclohexyl]acetic acid;1189749-68-5;2-[1-(tetrazol-1-ylmethyl)cyclohexyl]acetic acid;2-{1-[(1H-1,2,3,4-tetrazol-1-yl)methyl]cyclohexyl}acetic acid;MFCD13176375;BBL032289;STK652602;AKOS005174929;VS-11135;CS-0214668;EN300-186537;2-[1-(1H-1,2,3,4-tetrazol-1-ylmethyl)cyclohexyl]acetic acid;2-{1-[(1H-1,2,3,4-tetrazol-1-yl)methyl]cyclohexyl}aceticacid	224.127326	1.0982999999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_E21_id
NFSKLRPVOPSCRF-XMMPIXPASA-N	NFSKLRPVOPSCRF	Cc1c(CC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc3c(cc12)c(-c1ccccc1)co3	Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3c(cc12)c(-c1ccccc1)co3	AKOS016378920	AKOS016378920;rac-(2R)-2-[[2-(5-methyl-7-oxo-3-phenyl-furo[3,2-g]chromen-6-yl)acetyl]amino]-3-phenyl-propanoic acid	481.152537	4.368120000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_E21_id
HXNMAHHBUDFEQE-IBYPIGCZSA-N	HXNMAHHBUDFEQE	CCC(C)C(NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)OC	CCC(C)[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)OC	AKOS005533502	AKOS005533502;methyl rac-(2S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methyl-pentanoate	400.211055	1.7398699999999998	missing	otavapep	pluskal_iocb_peptide_Peptide01_E21_id
FBRYNDBSABMBDI-INIZCTEOSA-N	FBRYNDBSABMBDI	CC(=O)Nc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1	CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1	87661-71-0	87661-71-0;2-(4-ACETAMIDOBENZENESULFONAMIDO)-3-PHENYLPROPANOIC ACID;SCHEMBL5189116;FBRYNDBSABMBDI-INIZCTEOSA-N;DTXSID601226003;2-(4-ACETYLAMINO-BENZENESULFONYLAMINO)-3-PHENYL-PROPIONIC ACID;AKOS015955401;Nalpha-(4-acetamidobenzenesulfonyl)-L-phenylalanine;N-[[4-(Acetylamino)phenyl]sulfonyl]-L-phenylalanine;rac-(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenyl-propanoic acid	362.093643	1.075869999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_E21_id
BQXTWTHOJJKCSO-UHFFFAOYSA-N	BQXTWTHOJJKCSO	O=C(CC1(Cn2cnnn2)CCCCC1)NCCc1c[nH]c2c1cc(Cl)cc2	O=C(CC1(Cn2cnnn2)CCCCC1)NCCc1c[nH]c2c1cc(Cl)cc2	1401541-07-8	1401541-07-8;N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(1H-1,2,3,4-tetraazol-1-ylmethyl)cyclohexyl]acetamide;EiM08-27208;AKOS016398625;N-[2-(5-CHLORO-1H-INDOL-3-YL)ETHYL]-2-{1-[(1H-1,2,3,4-TETRAZOL-1-YL)METHYL]CYCLOHEXYL}ACETAMIDE;N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(tetrazol-1-ylmethyl)cyclohexyl]acetamide	400.177837	3.0241700000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_E22_id
OTVRPAYVXOGAPS-HNNXBMFYSA-N	OTVRPAYVXOGAPS	CSCCC(NC(=O)CCn1cc(C(C)=O)c2ccccc21)C(=O)O	CSCC[C@H](NC(=O)CCn1cc(C(C)=O)c2ccccc21)C(=O)O	CHEMBL3438434	CHEMBL3438434;EiM08-13468;AKOS016375061;(2S)-2-{[3-(3-ACETYL-1H-INDOL-1-YL)PROPANOYL]AMINO}-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[3-(3-acetylindol-1-yl)propanoylamino]-4-methylsulfanyl-butanoic acid	362.130028	2.07337	both	otavapep	pluskal_iocb_peptide_Peptide01_E22_id
FUCKRCGERFLLHP-VIFPVBQESA-N	FUCKRCGERFLLHP	NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O	NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O	2304-96-3	2304-96-3;Z-Asn-OH;N-Cbz-L-asparagine;Cbz-Asn-OH;N-Benzyloxycarbonyl-L-asparagine;CBZ asparagine;Z-L-Asparagine;N-Carbobenzoxy-L-asparagine;Carbobenzoxy-L-asparagine;Carbobenzoxy-L-asparagin;N-(Benzyloxycarbonyl)-L-asparagine;L-Asparagine, N2-[(phenylmethoxy)carbonyl]-;Asparagine, N-(benzyloxy)carbonyl-;NSC 59837;NSC 88498;Asparagine, N2-[(phenylmethoxy)carbonyl]-;(2S)-2-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoic acid;(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;EINECS 218-969-5;Asparagine, N(2)-carboxy-, N(2)-benzyl ester, L-;C12H14N2O5;L-Asparagine, N2-((phenylmethoxy)carbonyl)-;MFCD00008035;Carbobenzyloxy-L-asparagine;CBZ-L-Asparagine;N~2~-[(benzyloxy)carbonyl]-L-asparagine;N2-((Phenylmethoxy)carbonyl)-L-asparagine;N2-[(PHENYLMETHOXY)CARBONYL]-L-ASPARAGINE;benzyloxycarbonyl-L-asparagine;Nalpha-Cbz-L-asparagine;N2-[(Phenylmehtoxy)carbonyl]-L-asparagine;benzyloxycarbonylasparagine;(S)-4-AMINO-2-(((BENZYLOXY)CARBONYL)AMINO)-4-OXOBUTANOIC ACID;Z-Asn-OH, 99%;N-CBZ-L-ASPARAGINE-OH;SCHEMBL722757;4-AMINO-2-([(BENZYLOXY)CARBONYL]AMINO)-4-OXOBUTANOIC ACID;Nalpha-Carbobenzoxy-L-asparagine;DTXSID90883824;((Benzyloxy)carbonyl)-L-asparagine;AMY31304;BBL033973;Nalpha-benzyloxycarbonyl-L-asparagine;STK719863;AKOS005174933;AKOS015924197;CS-W008233;HY-W008233;AC-13403;AC-17141;Asparagine, N2-carboxy-, N-benzyl ester;DS-13753;N2-[(BENZYLOXY)CARBONYL]-L-ASPARAGINE;EN300-102792;J-300053;Q-101669;N-alpha-BenZyloxycarbonyl-L-asparagine (CbZ-L-Asn-OH);(S)-4-amino-2-(benzyloxycarbonylamino)-4-oxobutanoic acid;(2S)-4-amino-2-{[(benzyloxy)carbonyl]amino}-4-oxobutanoic acid;rac-(2S)-4-amino-2-(benzyloxycarbonylamino)-4-oxo-butanoic acid	266.090272	0.186689999999999	missing	otavapep	pluskal_iocb_peptide_Peptide01_E22_id
OWWSANSNNQTDAN-HNNXBMFYSA-N	OWWSANSNNQTDAN	O=C(CCc1nc(-c2ccco2)no1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CCc1nc(-c2ccco2)no1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS027472507	AKOS027472507;(2S)-2-({3-[3-(2-FURYL)-1,2,4-OXADIAZOL-5-YL]PROPANOYL}AMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid	394.12772	1.63774	both	otavapep	pluskal_iocb_peptide_Peptide01_E22_id
XGCDEPRHDUOIKI-FQEVSTJZSA-N	XGCDEPRHDUOIKI	O=C(NC(Cc1ccccc1)C(=O)NCc1ccccc1Cl)c1cnccc1	O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl)c1cnccc1	AKOS016400211	AKOS016400211;N-[(2-CHLOROPHENYL)METHYL]-3-PHENYL-2-[(PYRIDIN-3-YL)FORMAMIDO]PROPANAMIDE;N-[rac-(1S)-1-benzyl-2-[(2-chlorophenyl)methylamino]-2-oxo-ethyl]pyridine-3-carboxamide	393.124405	3.2283700000000017	positive	otavapep	pluskal_iocb_peptide_Peptide01_E22_id
HWOIOGRALMIXSA-LJQANCHMSA-N	HWOIOGRALMIXSA	COc1c2c(C)c(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2cc(C)c1	COc1c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2cc(C)c1	AKOS016383011	AKOS016383011;3-(1H-INDOL-3-YL)-2-[2-(5-METHOXY-4,7-DIMETHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]PROPANOIC ACID;rac-(2R)-3-(1H-indol-3-yl)-2-[[2-(5-methoxy-4,7-dimethyl-2-oxo-chromen-3-yl)acetyl]amino]propanoic acid	448.163436	2.616140000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_E22_id
BFWVMGXQMZZAQB-UHFFFAOYSA-N	BFWVMGXQMZZAQB	O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12	O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12	AKOS027473174	AKOS027473174;3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]propanamide	484.191069	3.112840000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_E22_id
CSSNEFYHYSDKOT-UHFFFAOYSA-N	CSSNEFYHYSDKOT	CC(C)CCNC(C(=O)O)c1c[nH]c2ccccc12	CC(C)CCNC(C(=O)O)c1c[nH]c2ccccc12	1H-indol-3-yl[(3-methylbutyl)amino]acetic acid	1H-indol-3-yl[(3-methylbutyl)amino]acetic acid;1214860-66-8;MFCD13176345;2-(1H-indol-3-yl)-2-(3-methylbutylamino)acetic acid;2-(1H-indol-3-yl)-2-[(3-methylbutyl)amino]acetic acid;AKOS005720744;NS-04031;1H-indol-3-yl[(3-methylbutyl)amino]aceticacid;EN300-302372;2-(1H-indol-3-yl)-2-(isopentylamino)acetic acid	260.152478	2.4461700000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_E22_id
ITLCVOOZAVDUID-ACAXCVFMSA-N	ITLCVOOZAVDUID	CC(CO)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(C(C)C)CC1	CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1	AKOS027473219	AKOS027473219;4-isopropyl-N-[rac-(1S)-1-benzyl-2-oxo-2-[[rac-(1S)-2-hydroxy-1-methyl-ethyl]amino]ethyl]cyclohexanecarboxamide	374.256943	2.61859	both	otavapep	pluskal_iocb_peptide_Peptide01_E23_id
QVTYWGMYZTWEPJ-MRNPHLECSA-N	QVTYWGMYZTWEPJ	Cc1c2oc(=O)c3c(CCCC3)c2ccc1OC(C)C(=O)NC(Cc1ccccc1)C(=O)O	Cc1c2oc(=O)c3c(CCCC3)c2ccc1OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	MLS001142935	MLS001142935;CHEMBL1493961;HMS2270O05;EiM07-17256;STL460966;AKOS004937485;SMR000647483;AB00864201-06;N-{2-[(4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanoyl}-L-phenylalanine;rac-(2S)-2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]-3-phenyl-propanoic acid	449.183838	3.3498400000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_E23_id
OCJXGOIZYLVVRW-UHFFFAOYSA-N	OCJXGOIZYLVVRW	CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O	CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O	STK982299	STK982299;AKOS005647131;N-{[4-(propan-2-yl)phenyl]sulfonyl}methionine;AQ-390/43490624;N-[(4-isopropylphenyl)sulfonyl](methyl)homocysteine;2-[(4-isopropylphenyl)sulfonylamino]-4-methylsulfanyl-butanoic acid	331.0912	2.13188	negative	otavapep	pluskal_iocb_peptide_Peptide01_E23_id
WINFQPYGJBPATB-SFHVURJKSA-N	WINFQPYGJBPATB	Cn1nnc(-c2ccc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1	Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1	AKOS027472183	AKOS027472183;(2S)-3-(1H-INDOL-3-YL)-2-({2-[4-(2-METHYL-2H-1,2,3,4-TETRAAZOL-5-YL)PHENOXY]ACETYL}AMINO)PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]propanoic acid	420.154603	0.2237400000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_E23_id
XZVGHCZWECWKNL-UHFFFAOYSA-N	XZVGHCZWECWKNL	O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1	O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1	AKOS005533928	AKOS005533928;3-(4-CHLOROPHENYL)-4-[2-(1H-INDOL-3-YL)ACETAMIDO]BUTANOIC ACID;3-(4-chlorophenyl)-4-[[2-(1H-indol-3-yl)acetyl]amino]butanoic acid	370.10842	3.200660000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_E23_id
DXCDMKVDMNZFNQ-UHFFFAOYSA-N	DXCDMKVDMNZFNQ	Cc1cc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)ccc1	Cc1cc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)ccc1	6-(4-benzylpiperazin-1-yl)-1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	6-(4-benzylpiperazin-1-yl)-1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;887213-25-4;AKOS001905745;6-(4-benzylpiperazin-1-yl)-1-methyl-N-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;F2031-0563;6-(4-benzylpiperazin-1-yl)-1-methyl-N-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;6-(4-benzylpiperazin-1-yl)-1-methyl-N-(m-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine	413.232794	2.05785	positive	otavapep	pluskal_iocb_peptide_Peptide01_E23_id
HLBRSTXVYHYUAH-HNNXBMFYSA-N	HLBRSTXVYHYUAH	Cn1c(C(=O)NC(Cc2ccccc2)C(=O)O)cc2ccccc21	Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2ccccc21	EiM08-36801	EiM08-36801;AKOS025146057;(2S)-2-{[(1-METHYL-1H-INDOL-2-YL)CARBONYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[(1-methylindole-2-carbonyl)amino]-3-phenyl-propanoic acid	322.131742	2.06616	both	otavapep	pluskal_iocb_peptide_Peptide01_E23_id
DCQWFQSQTHYGSR-UHFFFAOYSA-N	DCQWFQSQTHYGSR	C=C(C)COc1cc(O)c(-c2nc(N)ncc2Oc2ccccc2OCC)cc1	C=C(C)COc1cc(O)c(-c2nc(N)ncc2Oc2ccccc2OCC)cc1	862200-20-2	862200-20-2;2-(2-amino-5-(2-ethoxyphenoxy)pyrimidin-4-yl)-5-((2-methylallyl)oxy)phenol;2-[2-amino-5-(2-ethoxyphenoxy)pyrimidin-4-yl]-5-[(2-methylprop-2-en-1-yl)oxy]phenol;SMR000046824;MLS000042425;MLS002584287;CHEMBL1549606;HMS2287J18;AKOS002226462;F3385-1518;2-[2-amino-5-(2-ethoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol;2-[2-amino-5-(2-ethoxyphenoxy)pyrimidin-4-yl]-5-(2-methylallyloxy)phenol	393.168856	1.5046199999999994	positive	otavapep	pluskal_iocb_peptide_Peptide01_E23_id
BJJTVIIMZACDJQ-UHFFFAOYSA-N	BJJTVIIMZACDJQ	CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1	CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1	897619-69-1	897619-69-1;2-(ethyl(1-methyl-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)ethanol;AKOS002312514;2-[ethyl-(1-methyl-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethanol;F2031-1108;2-(ethyl(1-methyl-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)ethan-1-ol;2-[ethyl-(1-methyl-4-morpholino-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethanol	306.180424	-1.1711399999999974	positive	otavapep	pluskal_iocb_peptide_Peptide01_E24_id
MEHLZIKREJFBQD-UHFFFAOYSA-N	MEHLZIKREJFBQD	CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2	CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2	EiM08-30567	EiM08-30567;AKOS016358327;2'-BUTYL-{N}-[2-(1{H}-INDOL-3-YL)ETHYL]-1'-OXO-1',4'-DIHYDRO-2'{H}-SPIRO[CYCLOPENTANE-1,3'-ISOQUINOLINE]-4'-CARBOXAMIDE;2-butyl-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide	443.257277	4.586550000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_E24_id
SAOMPGOZGMMAQF-NRFANRHFSA-N	SAOMPGOZGMMAQF	CCCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2	CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2	MLS001075490	MLS001075490;CHEMBL1592594;HMS2267I10;EiM07-16882;STL460619;AKOS004937445;SMR000646280;AB00864207-06;N-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetyl}-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-propyl-chromen-7-yl)oxyacetyl]amino]propanoic acid	448.163436	2.8889200000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_E24_id
QPYPEPPNCMRCEK-UHFFFAOYSA-N	QPYPEPPNCMRCEK	Cc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1	Cc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1	AKOS001910386	AKOS001910386;6-(4-benzylpiperazin-1-yl)-1-methyl-N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;6-(4-benzylpiperazin-1-yl)-1-methyl-N-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine	413.232794	2.05785	positive	otavapep	pluskal_iocb_peptide_Peptide01_E24_id
KYMOTTJXKAHOBT-UHFFFAOYSA-N	KYMOTTJXKAHOBT	O=C(Cc1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1	O=C(Cc1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1	921106-05-0	921106-05-0;1-(4-benzhydrylpiperazino)-2-(1H-indol-3-yl)-1-ethanone;AKOS005533931;NCGC00278569-01;AB01279883-01;1-[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]-2-(1H-INDOL-3-YL)ETHAN-1-ONE;1-(4-benzhydrylpiperazin-1-yl)-2-(1H-indol-3-yl)ethanone	409.215412	4.051650000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_E24_id
ANIBAKNMKNJZIG-GOSISDBHSA-N	ANIBAKNMKNJZIG	CCCc1cc(=O)oc2c1ccc(O)c2CNC(Cc1ccccc1)C(=O)O	CCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](Cc1ccccc1)C(=O)O	2-{[(7-HYDROXY-2-OXO-4-PROPYL-2H-CHROMEN-8-YL)METHYL]AMINO}-3-PHENYLPROPANOIC ACID	2-{[(7-HYDROXY-2-OXO-4-PROPYL-2H-CHROMEN-8-YL)METHYL]AMINO}-3-PHENYLPROPANOIC ACID;AKOS016379535;rac-(2R)-2-[(7-hydroxy-2-oxo-4-propyl-chromen-8-yl)methylamino]-3-phenyl-propanoic acid	381.157623	3.0815300000000008	positive	otavapep	pluskal_iocb_peptide_Peptide01_E24_id
ZPDZAZRNRJAZIC-UHFFFAOYSA-N	ZPDZAZRNRJAZIC	OCCNc1nc(N2CCOCC2)c2cnn(-c3ccccc3)c2n1	OCCNc1nc(N2CCOCC2)c2cnn(-c3ccccc3)c2n1	AKOS005652003	AKOS005652003;2-[(4-morpholino-1-phenyl-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethanol	340.164774	-0.3233499999999982	positive	otavapep	pluskal_iocb_peptide_Peptide01_E24_id
JTIQGLKRCIOWFG-NRFANRHFSA-N	JTIQGLKRCIOWFG	Cc1cc2c(c(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c1)c1c(CCCC1)c(=O)o2	Cc1cc2c(c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c1)c1c(CCCC1)c(=O)o2	EiM07-17269	EiM07-17269;AKOS016392300;(2S)-3-(1H-indol-3-yl)-2-({2-[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]acetyl}amino)propanoic acid;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetyl]amino]propanoic acid	474.179087	3.0142200000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_E24_id
BHKCVEJTFUBLCJ-MHTVFEQDSA-N	BHKCVEJTFUBLCJ	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)c2	CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2	EiM08-08824	EiM08-08824;AKOS016376819;5-CARBAMIMIDAMIDO-2-{2-[(4-ETHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}PENTANOIC ACID;rac-(2S)-2-[2-(4-ethyl-2-oxo-chromen-7-yl)oxypropanoylamino]-5-guanidino-pentanoic acid	418.185235	0.7000500000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_F1_id
SMDLETALVZXPND-FKWGRNQDSA-N	SMDLETALVZXPND	CC(C(=O)NC(CO)C(C)C)c1cc2c(cc1)c1c(ccc(Cl)c1)[nH]2	CC(C(=O)N[C@H](CO)C(C)C)c1cc2c(cc1)c1c(ccc(Cl)c1)[nH]2	AKOS027474391	AKOS027474391;2-(6-chloro-9H-carbazol-2-yl)-N-[rac-(1S)-1-(hydroxymethyl)-2-methyl-propyl]propanamide	358.144806	3.299550000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_F1_id
HXBAZAGNVYQNJL-HNNXBMFYSA-N	HXBAZAGNVYQNJL	O=C(Cn1nnc2ccccc2c1=O)NC(Cc1ccc(O)cc1)C(=O)O	O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	STK716954	STK716954;AKOS004937112;N-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]-L-tyrosine;(S)-3-(4-hydroxyphenyl)-2-(2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetamido)propanoic acid;rac-(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]propanoic acid	368.11207	0.2635499999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_F1_id
SIDSSMIIAZVHHX-UHFFFAOYSA-N	SIDSSMIIAZVHHX	O=C(NCCc1c[nH]c2ccccc12)c1cc(Nc2ncccn2)ccc1	O=C(NCCc1c[nH]c2ccccc12)c1cc(Nc2ncccn2)ccc1	1435983-72-4	1435983-72-4;N-[2-(1H-indol-3-yl)ethyl]-3-(2-pyrimidinylamino)benzamide;EiM08-29564;STL320303;AKOS022136111;N-[2-(1H-indol-3-yl)ethyl]-3-(pyrimidin-2-ylamino)benzamide;N-[2-(1H-INDOL-3-YL)ETHYL]-3-[(PYRIMIDIN-2-YL)AMINO]BENZAMIDE	357.15896	2.3749400000000005	positive	otavapep	pluskal_iocb_peptide_Peptide01_F1_id
UQFXZVNRIHNPDA-ZDUSSCGKSA-N	UQFXZVNRIHNPDA	CSCCC(CO)NC(=O)c1cc2c(cc1)[nH]c1c2CCCC1	CSCC[C@@H](CO)NC(=O)c1cc2c(cc1)[nH]c1c2CCCC1	EiM08-40300	EiM08-40300;AKOS027475006;AO-022/43512875;N-[1-(hydroxymethyl)-3-(methylsulfanyl)propyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide;N-[rac-(1S)-1-(hydroxymethyl)-3-methylsulfanyl-propyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide	332.155849	2.29795	positive	otavapep	pluskal_iocb_peptide_Peptide01_F1_id
RCISSNOGVFMDHK-JMLCCBQJSA-N	RCISSNOGVFMDHK	CC(C)CC(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O	CC(C)C[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O	AKOS005543995	AKOS005543995;AKOS016376089;AKOS032394678;N-({trans-4-[(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)methyl]cyclohexyl}carbonyl)-L-leucine;(S)-2-(4-((2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)methyl)cyclohexanecarboxamido)-4-methylpentanoic acid;rac-(2S)-2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-pentanoic acid	415.210721	3.483060000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_F1_id
GKSBHTARXJAMEM-DIAVIDTQSA-N	GKSBHTARXJAMEM	O=C(Nc1ccccn1)C(Cc1ccccc1)NC(=O)C1COc2ccccc2O1	O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1	AKOS016400237	AKOS016400237;N~2~-[(1R)-1-benzyl-2-oxo-2-(2-pyridylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide;N-[rac-(1R)-1-benzyl-2-oxo-2-(2-pyridylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide	403.153206	1.227459999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_F1_id
KIOFFSGXUJZCOC-GLGOKHISSA-N	KIOFFSGXUJZCOC	CCC(C)C(CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1	CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1	AKOS027474946	AKOS027474946;N-[rac-(1S)-1-(hydroxymethyl)-2-methyl-butyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide	347.206973	-0.335919999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_F1_id
RDUWCBAWUHFGHR-JTQLQIEISA-N	RDUWCBAWUHFGHR	O=C(O)CCC(NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O	O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O	AKOS005533857	AKOS005533857;(S)-2-(2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetamido)pentanedioic acid;2-[2-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)ACETAMIDO]PENTANEDIOIC ACID;rac-(2S)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanedioic acid	334.091334	-0.3028299999999997	both	otavapep	pluskal_iocb_peptide_Peptide01_F2_id
YXKOWEPWQPRTLE-SJORKVTESA-N	YXKOWEPWQPRTLE	CC(C)C(C(=O)NC(C(=O)O)c1ccc(O)cc1)n1nnc2ccccc2c1=O	CC(C)[C@@H](C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1)n1nnc2ccccc2c1=O	EiM07-17618	EiM07-17618;AKOS005533941;rac-(2R)-2-(4-hydroxyphenyl)-2-[[rac-(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]acetic acid	396.14337	1.5906499999999997	missing	otavapep	pluskal_iocb_peptide_Peptide01_F2_id
ZKFAUKUAPRJQGA-IRXDYDNUSA-N	ZKFAUKUAPRJQGA	CC(C)C(C(=O)NC(C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	EiM07-17672	EiM07-17672;AKOS016376530;(2S)-2-({(2S)-2-[2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]-3-methylbutanoyl}amino)-2-phenylethanoic acid;rac-(2S)-2-phenyl-2-[[rac-(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methyl-butanoyl]amino]acetic acid	395.148121	3.1456500000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_F2_id
MAIPVLZKDXVBTB-UHFFFAOYSA-N	MAIPVLZKDXVBTB	CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2c1ccc(OC)c2	CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2c1ccc(OC)c2	2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide	2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide;879567-37-0;2-{[1-(2-ethylphenyl)-1H-tetraazol-5-yl]sulfanyl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide;STK338225;AKOS002314819;2-{[1-(2-ethylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide	436.168145	1.86733	both	otavapep	pluskal_iocb_peptide_Peptide01_F2_id
PHLLRDPTOWPVOY-KRWDZBQOSA-N	PHLLRDPTOWPVOY	O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC(Cc1ccccc1)C(=O)O	O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402505	AKOS016402505;AKOS037496542;(S)-2-(4-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)butanamido)-3-phenylpropanoic acid;2-[4-(2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)BUTANAMIDO]-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]-3-phenyl-propanoic acid	395.148121	2.59875	both	otavapep	pluskal_iocb_peptide_Peptide01_F2_id
GRBMYOQTSDGWNQ-UHFFFAOYSA-N	GRBMYOQTSDGWNQ	C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C	C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C	7-(3-(allyloxy)-2-hydroxypropyl)-8-((2-hydroxypropyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione	7-(3-(allyloxy)-2-hydroxypropyl)-8-((2-hydroxypropyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione;899357-90-5;7-(2-hydroxy-3-prop-2-enoxypropyl)-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione;MFCD06751498;AKOS024479752;VU0508217-1;SR-01000024967;SR-01000024967-1;F3064-0064;7-(3-allyloxy-2-hydroxy-propyl)-8-(2-hydroxypropylamino)-3-methyl-purine-2,6-dione	353.169919	-0.2297499999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_F2_id
TWBURXQKKHZJID-UHFFFAOYSA-N	TWBURXQKKHZJID	CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1	CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1	3-{[(tert-butoxy)carbonyl][(pyridin-3-yl)methyl]amino}propanoic acid	3-{[(tert-butoxy)carbonyl][(pyridin-3-yl)methyl]amino}propanoic acid;1181656-00-7;MFCD11952934;3-((Tert-butoxycarbonyl)(pyridin-3-ylmethyl)amino)propanoic acid;3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propanoic acid;3-{[(tert-butoxy)carbonyl](pyridin-3-ylmethyl)amino}propanoicacid;AKOS015948368;NS-04599;CS-0346059;EN300-1071893;3-{[(t-Butoxy)carbonyl][(pyridin-3-yl)methyl]amino}propanoic acid;3-[tert-butoxycarbonyl(3-pyridylmethyl)amino]propanoic acid	280.142307	2.23869	positive	otavapep	pluskal_iocb_peptide_Peptide01_F2_id
VRHVHBIUCNRUOK-UHFFFAOYSA-N	VRHVHBIUCNRUOK	CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O	CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O	Oprea1_634060	Oprea1_634060;Oprea1_839968;SCHEMBL5625012;VRHVHBIUCNRUOK-UHFFFAOYSA-N;N-[(2-nitrophenyl)sulfonyl]leucine;AKOS000540430;SR-01000313009;SR-01000313009-1;N-(3'-Methyl-1'-carboxybutyl)-2-nitrobenzenesulfonamide;4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid	316.072907	0.8837799999999998	negative	otavapep	pluskal_iocb_peptide_Peptide01_F2_id
UIJMRJOLKFHDGW-BUVRLJJBSA-N	UIJMRJOLKFHDGW	CCOc1c(OCc2ccccc2)ccc(C=NNc2ccccc2C(=O)O)c1	CCOc1c(OCc2ccccc2)ccc(/C=N/Nc2ccccc2C(=O)O)c1	2-{2-[4-(benzyloxy)-3-ethoxybenzylidene]hydrazino}benzoic acid	2-{2-[4-(benzyloxy)-3-ethoxybenzylidene]hydrazino}benzoic acid;MFCD09057657;AKOS016359333;AS-871/43475931;2-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid;2-[(2E)-2-[(4-benzyloxy-3-ethoxy-phenyl)methylene]hydrazino]benzoic acid	390.157957	3.338940000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F3_id
POLGZPYHEPOBFG-UHFFFAOYSA-N	POLGZPYHEPOBFG	CC(C)CC(NC(=O)c1ccccc1)C(=O)O	CC(C)CC(NC(=O)c1ccccc1)C(=O)O	Benzoyl-dl-leucine	Benzoyl-dl-leucine;17966-67-5;2-benzamido-4-methylpentanoic acid;Bz-DL-Leu-OH;N-Benzoyl-dl-leucine;n-benzoyl-leucine;MFCD00038295;N-Benzoylleucine;Leucine,N-benzoyl-;N-Benzoylleucine #;NSC306113;4-methyl-2-(phenylformamido)pentanoic acid;Oprea1_542312;SCHEMBL2158906;CHEMBL1205692;2-benzamido-4-methyl-valeric acid;DTXSID801315078;NSC164029;AKOS000127089;AKOS016844051;HY-W142019;NSC-164029;NSC-306113;AS-56405;Pentanoic acid, 2-benzoylamino-4-methyl-;B0206;CS-0201805;FT-0752476;D88612;2-benzamido-4-methyl-pentanoic acid	235.120843	1.86099	negative	otavapep	pluskal_iocb_peptide_Peptide01_F3_id
ZRYIVAXOMUWFLO-UHFFFAOYSA-N	ZRYIVAXOMUWFLO	CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	Tert-butyl N-[2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]carbamate	Tert-butyl N-[2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]carbamate;2058424-17-0;tert-Butyl (3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl)carbamate;starbld0029093;SCHEMBL14300166;MFCD24394780;tert-butylN-[2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]carbamate;AKOS025142360;NS-05330;tert-butyl N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]carbamate	317.173942	1.866569999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_F3_id
WFSNAHOKUTXXPH-UHFFFAOYSA-N	WFSNAHOKUTXXPH	CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1	CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1	Oprea1_364859	Oprea1_364859;AKOS016380149;SR-01000010915;SR-01000010915-1;2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-cyclohexyl-acetamide	378.195028	0.8404599999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_F3_id
ZIQSINITDREYRB-UHFFFAOYSA-N	ZIQSINITDREYRB	COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1	COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1	HMS3451O17	HMS3451O17;AKOS001522334;F3308-1346;dimethyl 2-(3-oxo-5,6-diphenyl-2,3-dihydropyridazine-4-carboxamido)terephthalate;1,4-DIMETHYL 2-(3-OXO-5,6-DIPHENYL-2,3-DIHYDROPYRIDAZINE-4-AMIDO)BENZENE-1,4-DICARBOXYLATE;dimethyl 2-[(6-oxo-3,4-diphenyl-1H-pyridazine-5-carbonyl)amino]benzene-1,4-dicarboxylate	483.143035	3.524510000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F3_id
WZHVVLGHWKDQQM-UHFFFAOYSA-N	WZHVVLGHWKDQQM	CC(=O)c1c(Nc2ccc(Oc3ccc(Nc4c(C(C)=O)c(=O)cc(C)o4)cc3)cc2)oc(C)cc1=O	CC(=O)c1c(Nc2ccc(Oc3ccc(Nc4c(C(C)=O)c(=O)cc(C)o4)cc3)cc2)oc(C)cc1=O	AKOS016354121	AKOS016354121;3-ACETYL-2-(4-{4-[(3-ACETYL-6-METHYL-4-OXO-4H-PYRAN-2-YL)AMINO]PHENOXY}ANILINO)-6-METHYL-4H-PYRAN-4-ONE;3-acetyl-2-[4-[4-[(3-acetyl-6-methyl-4-oxo-pyran-2-yl)amino]phenoxy]anilino]-6-methyl-pyran-4-one	500.158351	5.028220000000005	missing	otavapep	pluskal_iocb_peptide_Peptide01_F3_id
XKRPVXCCINRLOM-UHFFFAOYSA-N	XKRPVXCCINRLOM	Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C	Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C	N-[(2,3,5,6-tetramethylphenyl)sulfonyl]tryptophan	N-[(2,3,5,6-tetramethylphenyl)sulfonyl]tryptophan;3-(1H-indol-3-yl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic Acid;MFCD05148196;STK982099;AKOS002376788;AQ-390/42486766	400.145678	2.5658000000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F3_id
IQPJLNVWVQKWMI-UHFFFAOYSA-N	IQPJLNVWVQKWMI	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1	2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid	2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid;39545-02-3;1397321-16-2;(4-fluorobenzoyl)tryptophan;2-(4-fluorobenzamido)-3-(1H-indol-3-yl)propanoic acid;2-[(4-fluorophenyl)formamido]-3-(1H-indol-3-yl)propanoic acid;Oprea1_358520;MLS000716679;N-(4-Fluorobenzoyl)tryptophan;CHEMBL1714211;SCHEMBL23092632;DTXSID00389367;HMS2661N10;AKOS001596573;AKOS016401694;SMR000278196;CS-0270261;EN300-16892;AB00581341-02;SR-01000079087;SR-01000079087-1;Z85881727;F3096-1357	326.106671	2.1948600000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F3_id
CXUOSPQDJLBZKW-UHFFFAOYSA-N	CXUOSPQDJLBZKW	O=C(CC(c1ccccc1)c1ccccc1)NCCc1csc(-c2ccccn2)n1	O=C(CC(c1ccccc1)c1ccccc1)NCCc1csc(-c2ccccn2)n1	AKOS005578598	AKOS005578598;3,3-diphenyl-N-(2-(2-(pyridin-2-yl)thiazol-4-yl)ethyl)propanamide;3,3-diphenyl-N-[2-[2-(2-pyridyl)thiazol-4-yl]ethyl]propanamide	413.156183	4.541850000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_F4_id
PHIFHAMNDTVZOH-UHFFFAOYSA-N	PHIFHAMNDTVZOH	O=C(O)c1ccc(Nc2nc(Nc3cc(C(=O)O)c(O)cc3)ncc2F)cc1	O=C(O)c1ccc(Nc2nc(Nc3cc(C(=O)O)c(O)cc3)ncc2F)cc1	AKOS024459052	AKOS024459052;5-[[4-(4-carboxyanilino)-5-fluoro-pyrimidin-2-yl]amino]-2-hydroxy-benzoic acid	384.086998	1.1106299999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_F4_id
FTXPGPZFXVRDGY-UHFFFAOYSA-N	FTXPGPZFXVRDGY	CC(=O)Nc1cc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)ccc1	CC(=O)Nc1cc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)ccc1	AKOS000557071	AKOS000557071;AKOS016374857;N-(3-acetamidophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanamide	460.118082	3.936140000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_F4_id
JBRSLXXJHYNRJF-UHFFFAOYSA-N	JBRSLXXJHYNRJF	Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	AKOS022128114	"AKOS022128114;""N-(3,5-dimethylphenyl)-4,6-dimorpholino-1,3,5-triazin-2-amine;hydrochloride"""	370.211724	0.273380000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_F4_id
XJYDYODGOSSMPJ-IRXDYDNUSA-N	XJYDYODGOSSMPJ	O=S1(=O)CC(NCCc2c[nH]c3ccccc23)C(S(=O)(=O)c2cccs2)C1	O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1	MFCD10088988	MFCD10088988;AKOS001562819;CCG-156642;(3S4R)-3-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}-4-(THIOPHENE-2-SULFONYL)-1LAMBDA6-THIOLANE-11-DIONE;rac-(3S,4R)-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-4-(2-thienylsulfonyl)thiolan-3-amine	424.05852	1.40986	both	otavapep	pluskal_iocb_peptide_Peptide01_F4_id
CAOQBIMLYDDYEQ-UHFFFAOYSA-N	CAOQBIMLYDDYEQ	O=C(O)c1cc(Nc2nccc(Nc3ccccc3C(=O)O)n2)ccc1	O=C(O)c1cc(Nc2nccc(Nc3ccccc3C(=O)O)n2)ccc1	Bisanilinopyrimidine, 3q	Bisanilinopyrimidine, 3q;Oprea1_696269;CHEMBL2170421;BDBM92802;MFCD01795396;AKOS003631236;SR-01000026929;SR-01000026929-1;Z56772944;2-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid	350.101505	1.72834	positive	otavapep	pluskal_iocb_peptide_Peptide01_F4_id
QLCXZOBMCHHCII-PMACEKPBSA-N	QLCXZOBMCHHCII	O=S1(=O)CC(NCCc2c[nH]c3ccccc23)C(S(=O)(=O)c2ccc(Cl)cc2)C1	O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1	HMS3463B20	HMS3463B20;MFCD10043046;AKOS001564637;CCG-157034;(3R4S)-3-(4-CHLOROBENZENESULFONYL)-4-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}-1LAMBDA6-THIOLANE-11-DIONE;rac-(3S,4R)-4-(4-chlorophenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-thiolan-3-amine	452.063127	2.0017600000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_F4_id
JLNJISAVXHLNJO-FQEVSTJZSA-N	JLNJISAVXHLNJO	Cc1cc2c(c(OCC(=O)NC(Cc3ccccc3)C(=O)NCCC(=O)O)c1)c1c(CCC1)c(=O)o2	Cc1cc2c(c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCC(=O)O)c1)c1c(CCC1)c(=O)o2	EiM07-17368	EiM07-17368;AKOS016391557;3-{2-[2-({7-METHYL-4-OXO-1H,2H,3H,4H-CYCLOPENTA[C]CHROMEN-9-YL}OXY)ACETAMIDO]-3-PHENYLPROPANAMIDO}PROPANOIC ACID;3-[[rac-(2S)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-3-phenyl-propanoyl]amino]propanoic acid	492.189651	2.07754	both	otavapep	pluskal_iocb_peptide_Peptide01_F4_id
SKBAQECNUPQYGL-UHFFFAOYSA-N	SKBAQECNUPQYGL	CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1	CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1	Oprea1_258819	Oprea1_258819;AKOS002243273;N-(2-ethoxyphenyl)-4-[2-(2-isopropylanilino)-2-oxo-ethoxy]benzamide	432.204907	3.6830400000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_F5_id
MWZURHRDINJLTR-UHFFFAOYSA-N	MWZURHRDINJLTR	Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	AKOS022132921	AKOS022132921;N-(2-chlorophenyl)-4,6-dimorpholino-1,3,5-triazin-2-amine	376.141452	0.4193599999999997	positive	otavapep	pluskal_iocb_peptide_Peptide01_F5_id
YSMCDQWBAZNZIB-UHFFFAOYSA-N	YSMCDQWBAZNZIB	O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1	O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1	N-phenyl-N-{2-[(phenylsulfonyl)anilino]ethyl}benzenesulfonamide	N-phenyl-N-{2-[(phenylsulfonyl)anilino]ethyl}benzenesulfonamide;N-[2-[N-(benzenesulfonyl)anilino]ethyl]-N-phenylbenzenesulfonamide;AKOS000494160;AN-329/03679010;N-[2-[N-(benzenesulfonyl)anilino]ethyl]-N-phenyl-benzenesulfonamide	492.117749	3.800160000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_F5_id
VUXVVLJZRAQTIW-UHFFFAOYSA-N	VUXVVLJZRAQTIW	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1	ST074438	ST074438;ethyl 3-(1H-indol-3-yl)-2-[(4-methylbenzoyl)amino]propanoate;AKOS000536740;AKOS016311709;SR-01000404530;SR-01000404530-1	350.163043	2.7879700000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_F5_id
PILODEJWJAFZST-UHFFFAOYSA-N	PILODEJWJAFZST	CCCCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2	CCCCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2	N-{[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-5-hydroxytryptophan	N-{[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-5-hydroxytryptophan;1213978-87-0;SMR000650285;MLS001140841;MLS003901595;CHEMBL1397085;HMS2271O14;EiM07-29405;STL464221;AKOS016379671;AB00863988-06;2-[[2-(4-butyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid	478.174001	2.5222100000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F5_id
ZSVAVIOWDWSFCZ-UHFFFAOYSA-N	ZSVAVIOWDWSFCZ	CCNc1nc(NCC)nc(Nc2cc(C)c(C)cc2)n1	CCNc1nc(NCC)nc(Nc2cc(C)c(C)cc2)n1	AKOS022127275	"AKOS022127275;""N2-(3,4-dimethylphenyl)-N4,N6-diethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride"""	286.190595	1.4637799999999996	positive	otavapep	pluskal_iocb_peptide_Peptide01_F5_id
JMSZFEPCPCSQMH-VAWYXSNFSA-N	JMSZFEPCPCSQMH	O=C(O)C(Cc1ccccc1)NS(=O)(=O)C=Cc1ccccc1	O=C(O)C(Cc1ccccc1)NS(=O)(=O)/C=C/c1ccccc1	Cambridge id 7198284	Cambridge id 7198284;HMS1426I19;AKOS001060338;SR-01000254254;SR-01000254254-1;3-phenyl-2-[[(E)-styryl]sulfonylamino]propanoic acid	331.087829	2.1631800000000005	missing	otavapep	pluskal_iocb_peptide_Peptide01_F5_id
HMCFYLGFQXNSOU-UHFFFAOYSA-N	HMCFYLGFQXNSOU	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1	CHEMBL1482423	CHEMBL1482423;HMS1795E08;ethyl 2-[2-(4-ethylphenoxy)acetamido]-3-(1H-indol-3-yl)propanoate;AKOS000536377;AKOS016311824;NCGC00098206-01;SR-01000404623;SR-01000404623-1;ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate	394.189257	2.39945	both	otavapep	pluskal_iocb_peptide_Peptide01_F5_id
HJQZEHUWKLTEBJ-UHFFFAOYSA-N	HJQZEHUWKLTEBJ	Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1	Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1	AKOS004933389	AKOS004933389;1-(11-DIOXO-1LAMBDA6-THIOLAN-3-YL)-N-[2-(1H-INDOL-3-YL)ETHYL]-5-(4-METHYLPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE;1-(1,1-dioxothiolan-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-(p-tolyl)pyrazole-3-carboxamide	462.172562	2.699350000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F6_id
GBPWRJFQYIPTAV-INIZCTEOSA-N	GBPWRJFQYIPTAV	COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-n2cnnn2)ccc1	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-n2cnnn2)ccc1	AKOS005535091	AKOS005535091;METHYL 3-PHENYL-2-{[3-(1H-1,2,3,4-TETRAZOL-1-YL)PHENYL]FORMAMIDO}PROPANOATE;methyl rac-(2S)-3-phenyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate	351.133139	0.8769699999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_F6_id
JMRRTKOTYASKOB-UHFFFAOYSA-N	JMRRTKOTYASKOB	CCOC(=O)c1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OCC)ccc1	CCOC(=O)c1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OCC)ccc1	Oprea1_638930	Oprea1_638930;AKOS002321798;ETHYL 2-[(3-{[2-(ETHOXYCARBONYL)ANILINO]CARBONYL}BENZOYL)AMINO]BENZOATE;ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate	460.163436	3.5645400000000027	missing	otavapep	pluskal_iocb_peptide_Peptide01_F6_id
CTUUVOUXZNQMSU-UHFFFAOYSA-N	CTUUVOUXZNQMSU	O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O	O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O	5959-79-5	5959-79-5;NSC93967;2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(1H-imidazol-4-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(1H-imidazol-5-yl)propanoic acid;2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(1H-imidazol-5-yl)propanoic acid;(S)-2-(1,3-Dioxoisoindolin-2-yl)-3-(1H-imidazol-4-yl)propanoic acid;NSC-93967;N-PHTHALOYL-DL-HISTIDINE;ChemDiv3_000196;Oprea1_116929;Oprea1_671979;Oprea1_841455;CBDivE_002610;CHEMBL331687;SCHEMBL6690700;DTXSID50294073;HMS1473I20;MFCD00023055;STK387462;AKOS000200591;AKOS001061006;AKOS016040283;AKOS016050477;SDCCGMLS-0065495.P001;2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(1H-imidazol-4-yl)propanoic acid;IDI1_019514;NCI60_042097;NS-04731;CS-0218153;EN300-00254;2-phthalimido-3-(imidazol-4-yl)propionic acid;Histidine, .alpha.-phthalimido-.alpha.-desamino-;Z56347460;F0827-0155;2-(1,3-dioxoisoindolin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid;1,3-Dihydro-|A-(1H-imidazol-5-ylmethyl)-1,3-dioxo-2H-isoindole-2-acetic acid;2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(1H-imidazol-4-yl)propanoic acid #;2-(1,3-dioxoisoindolin-2-yl)-3-(1H-imidazol-4-yl)propanoic acid	285.074956	0.5374699999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_F6_id
UHSDHJXMDMOPSP-UHFFFAOYSA-N	UHSDHJXMDMOPSP	COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1	COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1	1095016-65-1	1095016-65-1;3-(1H-indol-3-yl)-2-(4-methoxy-3-nitrophenylsulfonamido)propanoic acid;3-(1H-Indol-3-yl)-2-(4-methoxy-3-nitro-benzenesulfonylamino)-propionic acid;3-(1H-indol-3-yl)-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid;AKOS002384370;AS-871/43476253;SR-01000014176;SR-01000014176-1;F1679-0175;3-(1H-indol-3-yl)-2-[(4-methoxy-3-nitro-phenyl)sulfonylamino]propanoic acid	419.078721	0.6247399999999996	negative	otavapep	pluskal_iocb_peptide_Peptide01_F6_id
LPAVZNSKIJSMMI-INIZCTEOSA-N	LPAVZNSKIJSMMI	O=C(Cn1nc2CCCCc2cc1=O)NC(Cc1ccccc1)C(=O)O	O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O	CHEMBL3444012	CHEMBL3444012;AKOS016402558;NCGC00422974-01;rac-(2S)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenyl-propanoic acid	355.153206	1.6699599999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_F6_id
LDPLLYGJCSMNAC-INIZCTEOSA-N	LDPLLYGJCSMNAC	COC(=O)c1ccccc1NC(=O)NC(Cc1ccccc1)C(=O)OC	COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)OC	AKOS005533556	AKOS005533556;methyl 2-[[rac-(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]carbamoylamino]benzoate	356.137222	1.88897	missing	otavapep	pluskal_iocb_peptide_Peptide01_F6_id
RMEDAXOWLFADFH-UHFFFAOYSA-N	RMEDAXOWLFADFH	COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1	COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1	Oprea1_066286	Oprea1_066286;HMS1802L08;MFCD03011498;STL230011;AKOS001694665;AKOS016045059;N-[(4-methoxyphenoxy)acetyl]tryptophan;NCGC00100652-01;3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoic acid	368.137222	0.95945	both	otavapep	pluskal_iocb_peptide_Peptide01_F6_id
GWYLMNQBOMEKHH-UHFFFAOYSA-N	GWYLMNQBOMEKHH	COC(=O)C1(NC(CO)Cc2ccccc2)CCCC1	COC(=O)C1(NC(CO)Cc2ccccc2)CCCC1	AKOS016382424	AKOS016382424;methyl 1-[(1-benzyl-2-hydroxy-ethyl)amino]cyclopentanecarboxylate	277.167794	1.6106899999999995	missing	otavapep	pluskal_iocb_peptide_Peptide01_F7_id
DNOBYJATMILVPI-KRWDZBQOSA-N	DNOBYJATMILVPI	CC(C)CC(NC(=O)Cc1ccccc1)C(=O)N1CCCCC1	CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCC1	AKOS027475306	AKOS027475306;2-phenyl-N-[rac-(1S)-3-methyl-1-(piperidine-1-carbonyl)butyl]acetamide	316.215078	2.717790000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_F7_id
NYHYIUDGOIGOCH-UHFFFAOYSA-N	NYHYIUDGOIGOCH	Oc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1	Oc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1	4-(1,3-dibenzylimidazolidin-2-yl)phenol	4-(1,3-dibenzylimidazolidin-2-yl)phenol;Oprea1_162117;Oprea1_702825;STK039673;AKOS000494755;CCG-104888;EU-0035829;SR-01000409373;SR-01000409373-1	344.188863	3.7822600000000026	missing	otavapep	pluskal_iocb_peptide_Peptide01_F7_id
NSYWWICCUQGTRU-KRWDZBQOSA-N	NSYWWICCUQGTRU	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2cc(Br)ccc2)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(Br)ccc2)no1	AKOS005586332	AKOS005586332;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-3-bromo-benzamide	427.053154	3.180580000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F7_id
MNNWQVZQAQNJCE-UHFFFAOYSA-N	MNNWQVZQAQNJCE	COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methylpropanamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methylpropanamide;905761-52-6;AKOS002334434;AKOS016326586;Z30425447;N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methyl-propanamide	336.183778	3.080350000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F7_id
PJZFALCDWZIXCJ-UHFFFAOYSA-N	PJZFALCDWZIXCJ	CCC(CC)C(=O)N1CCC(NC(=O)N(CC)CC)CC1	CCC(CC)C(=O)N1CCC(NC(=O)N(CC)CC)CC1	1796489-58-1	1796489-58-1;AKOS027475549;EN300-749223;1,1-Diethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea;3,3-DIETHYL-1-[1-(2-ETHYLBUTANOYL)PIPERIDIN-4-YL]UREA;1,1-diethyl-3-[1-(2-ethylbutanoyl)-4-piperidyl]urea	297.241627	2.4650000000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_F7_id
OWTFPWHQKXEPHT-KRWDZBQOSA-N	OWTFPWHQKXEPHT	O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC(Cc1ccc(O)cc1)C(=O)O	O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	AKOS016402495	AKOS016402495;AKOS037496761;(S)-2-(4-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)butanamido)-3-(4-hydroxyphenyl)propanoic acid;2-[4-(2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)BUTANAMIDO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID;rac-(2S)-2-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoylamino]-3-(4-hydroxyphenyl)propanoic acid	411.143035	1.84194	both	otavapep	pluskal_iocb_peptide_Peptide01_F7_id
XUJADAOBPBCONT-UHFFFAOYSA-N	XUJADAOBPBCONT	O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCOCC1	O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCOCC1	N-[2-(1,3-benzodioxol-5-yl)-2-morpholino-ethyl]-2-phenyl-ethanesulfonamide;hydrochloride	"""N-[2-(1,3-benzodioxol-5-yl)-2-morpholino-ethyl]-2-phenyl-ethanesulfonamide;hydrochloride"""	418.156243	0.9164600000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_F7_id
LHESKRNGFNTJPW-UHFFFAOYSA-N	LHESKRNGFNTJPW	Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-(2-methylphenoxy)acetamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-(2-methylphenoxy)acetamide;AKOS002334331;AKOS016326704;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-2-(2-methylphenoxy)acetamide	384.183778	3.7484600000000015	both	otavapep	pluskal_iocb_peptide_Peptide01_F8_id
DTFMAJGTECLGTR-UHFFFAOYSA-N	DTFMAJGTECLGTR	COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1	COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1	N-[(2,5-dimethoxyphenyl)sulfonyl]tryptophan	N-[(2,5-dimethoxyphenyl)sulfonyl]tryptophan;AKOS016386418;AQ-390/43490660;2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid	404.104207	0.6433400000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_F8_id
LVTRVDMOFYWPFQ-UHFFFAOYSA-N	LVTRVDMOFYWPFQ	O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C2CCCCC2)cc1	O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C2CCCCC2)cc1	AKOS016401695	AKOS016401695;2-[(4-cyclohexylphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid	426.161328	3.5439500000000024	missing	otavapep	pluskal_iocb_peptide_Peptide01_F8_id
TXKPXWXKXICPCF-UHFFFAOYSA-N	TXKPXWXKXICPCF	COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	AKOS015861393	AKOS015861393;N-[1-benzyl-2-(3-methoxypropylamino)-2-oxo-ethyl]-4-methyl-benzamide	354.194343	2.3246899999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_F8_id
GMYDMSXXXWXWSI-UHFFFAOYSA-N	GMYDMSXXXWXWSI	COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1	AKOS015861794	AKOS015861794;methyl 3-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-pentanoyl]amino]propanoate	376.236208	2.698480000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F8_id
MQABNDKLHCRMMY-UHFFFAOYSA-N	MQABNDKLHCRMMY	CC(C)C(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	CC(C)C(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	AKOS001911126	AKOS001911126;AKOS016329115;CCG-154608;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N,2-DIMETHYLPROPANAMIDE;N-[1H-indol-3-yl(2-thienyl)methyl]-N,2-dimethyl-propanamide	312.129634	3.895360000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_F8_id
GLSFMMUKXMHICG-BMIGLBTASA-N	GLSFMMUKXMHICG	CCC(C)C(NC(=O)CCc1cc2c(cc1)n(C)c(=O)c(=O)[nH]2)C(=O)O	CC[C@@H](C)[C@H](NC(=O)CCc1cc2c(cc1)n(C)c(=O)c(=O)[nH]2)C(=O)O	AKOS027472531	AKOS027472531;rac-(2S,3R)-3-methyl-2-[3-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)propanoylamino]pentanoic acid	361.163771	2.09155	missing	otavapep	pluskal_iocb_peptide_Peptide01_F8_id
FOKDUBXGOGPURB-UHFFFAOYSA-N	FOKDUBXGOGPURB	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1	AKOS015861625	AKOS015861625;methyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-phenyl-propanoyl]amino]propanoate	410.220557	2.84037	both	otavapep	pluskal_iocb_peptide_Peptide01_F8_id
NOGRAFJMUXMYIA-UHFFFAOYSA-N	NOGRAFJMUXMYIA	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2cccc(C)c2)cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2cccc(C)c2)cc1	AKOS002281039	AKOS002281039;AKOS016329038;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-N-methyl-2-(3-methylphenoxy)acetamide	414.194343	3.594350000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_F9_id
BEWYYFQTACSGFU-UHFFFAOYSA-N	BEWYYFQTACSGFU	Cc1cc(OCC(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)ccc1	Cc1cc(OCC(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)ccc1	STL208093	STL208093;AKOS001911010;AKOS016329116;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYL-2-(3-METHYLPHENOXY)ACETAMIDE;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(3-methylphenoxy)acetamide;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-2-(3-methylphenoxy)acetamide	390.140199	4.1096600000000025	missing	otavapep	pluskal_iocb_peptide_Peptide01_F9_id
SUAREUWTIOWSFF-CYBMUJFWSA-N	SUAREUWTIOWSFF	NC(=O)NCCCC(NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O	SCHEMBL20255639	SCHEMBL20255639;EiM08-05103;AKOS016398011;N~5~-carbamoyl-N~2~-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-D-ornithine;rac-(2R)-2-[[2-(2-phenylthiazol-4-yl)acetyl]amino]-5-ureido-pentanoic acid	376.120526	0.9357699999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_F9_id
OVQXGMPPEVRBRH-UHFFFAOYSA-N	OVQXGMPPEVRBRH	COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1	AKOS015861618	AKOS015861618;methyl 4-[[2-[(4-tert-butylbenzoyl)amino]-3-phenyl-propanoyl]amino]butanoate	424.236208	3.2304700000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_F9_id
WWAQFGPKRXYHBE-UHFFFAOYSA-N	WWAQFGPKRXYHBE	Cc1cc2c(cc1C)c(CC(=O)NC(Cc1ccccc1)C(=O)O)co2	Cc1cc2c(cc1C)c(CC(=O)NC(Cc1ccccc1)C(=O)O)co2	AKOS016027523	AKOS016027523;2-[[2-(5,6-dimethylbenzofuran-3-yl)acetyl]amino]-3-phenyl-propanoic acid	351.147058	2.7569800000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_F9_id
CANIJABCNRJCFR-UHFFFAOYSA-N	CANIJABCNRJCFR	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccccc2)cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccccc2)cc1	AKOS001911925	AKOS001911925;AKOS016330355;N-[(1H-INDOL-3-YL)(4-METHOXYPHENYL)METHYL]-N-METHYL-2-PHENOXYACETAMIDE;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-N-methyl-2-phenoxy-acetamide	400.178693	3.3406400000000023	missing	otavapep	pluskal_iocb_peptide_Peptide01_F9_id
ZIGFLLFEYRMVGX-LBPRGKRZSA-N	ZIGFLLFEYRMVGX	CC(C)CC(NC(=O)N1CCc2ccccc21)C(=O)O	CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O	(Indoline-1-carbonyl)-L-leucine	(Indoline-1-carbonyl)-L-leucine;AKOS004937592;(2S)-2-[(2,3-DIHYDRO-1H-INDOL-1-YLCARBONYL)AMINO]-4-METHYLPENTANOIC ACID;rac-(2S)-2-(indoline-1-carbonylamino)-4-methyl-pentanoic acid	276.147393	1.8226800000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F9_id
JATQJDWRKDDGHT-UHFFFAOYSA-N	JATQJDWRKDDGHT	COCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl	COCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl	STL218832	STL218832;AKOS015861457;Nalpha-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]carbonyl}-N-(2-methoxyethyl)phenylalaninamide;N-[1-benzyl-2-(2-methoxyethylamino)-2-oxo-ethyl]-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide	408.102289	1.738169999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_F9_id
YUMJMVTVLIGWLJ-UHFFFAOYSA-N	YUMJMVTVLIGWLJ	CN(C)c1ccc(CN(C(=O)c2cccc3ccccc23)c2ccccn2)cc1	CN(C)c1ccc(CN(C(=O)c2cccc3ccccc23)c2ccccn2)cc1	AKOS002280823	AKOS002280823;N-{[4-(DIMETHYLAMINO)PHENYL]METHYL}-N-(PYRIDIN-2-YL)NAPHTHALENE-1-CARBOXAMIDE;N-[[4-(dimethylamino)phenyl]methyl]-N-(2-pyridyl)naphthalene-1-carboxamide	381.184112	3.848740000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_F10_id
VLELJZSJHCYMLT-UHFFFAOYSA-N	VLELJZSJHCYMLT	COc1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1	2-fluoro-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide	2-fluoro-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide;STL207386;AKOS002335925;AKOS016326583	388.158706	3.822540000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_F10_id
SIZZGLHHFQZDEC-UHFFFAOYSA-N	SIZZGLHHFQZDEC	O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	SCHEMBL19051476	SCHEMBL19051476;N-(3-carboxypropanoyl)tryptophan;STK682688;AKOS001730735;NCGC00297032-01;AB01291232-01;4-{[1-carboxy-2-(1H-indol-3-yl)ethyl]amino}-4-oxobutanoic acid;4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-butanoic acid	304.105922	0.6614699999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_F10_id
HHWPNVJKVYUHED-UHFFFAOYSA-N	HHWPNVJKVYUHED	COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1	COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1	STL218691	STL218691;AKOS015861279;methyl N-[(4-chlorophenyl)carbonyl]leucyl-beta-alaninate;methyl 3-[[2-[(4-chlorobenzoyl)amino]-4-methyl-pentanoyl]amino]propanoate	354.134635	2.10909	both	otavapep	pluskal_iocb_peptide_Peptide01_F10_id
CHOZKLUTVJBLLF-UHFFFAOYSA-N	CHOZKLUTVJBLLF	COc1ccc(OCC(O)CN(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	COc1ccc(OCC(O)CN(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	STL213462	STL213462;AKOS015858994;N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxy-N-(4-methoxyphenyl)benzamide	437.183838	1.5141399999999998	positive	otavapep	pluskal_iocb_peptide_Peptide01_F10_id
UMXDHOYRZISANE-UHFFFAOYSA-N	UMXDHOYRZISANE	COc1ccccc1OCC(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	COc1ccccc1OCC(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	STL207996	STL207996;AKOS001912613;AKOS016329524;CCG-154606;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-2-(2-METHOXYPHENOXY)-N-METHYLACETAMIDE;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide;N-[1H-indol-3-yl(2-thienyl)methyl]-2-(2-methoxyphenoxy)-N-methyl-acetamide	406.135114	3.402140000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_F10_id
HYNYKFOMMSWFBJ-BXKDBHETSA-N	HYNYKFOMMSWFBJ	CCC(C)C(CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O	CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O	N-[1-(hydroxymethyl)-2-methyl-butyl]-3-(5-methyl-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanamide	N-[1-(hydroxymethyl)-2-methyl-butyl]-3-(5-methyl-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanamide	336.179755	1.5562699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_F10_id
RUZIONZEFAYPFX-UHFFFAOYSA-N	RUZIONZEFAYPFX	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1	COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1	AKOS015861326	AKOS015861326;methyl 3-[[2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]propanoate	384.168522	1.1437699999999993	both	otavapep	pluskal_iocb_peptide_Peptide01_F10_id
HTBAKDWSXHLESP-UHFFFAOYSA-N	HTBAKDWSXHLESP	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc(F)cc2)cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc(F)cc2)cc1	AKOS002279014	AKOS002279014;AKOS016329032;2-(4-FLUOROPHENOXY)-N-[(1H-INDOL-3-YL)(4-METHOXYPHENYL)METHYL]-N-METHYLACETAMIDE;2-(4-fluorophenoxy)-N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-N-methyl-acetamide	418.169271	3.4797400000000023	negative	otavapep	pluskal_iocb_peptide_Peptide01_F11_id
AFZNMIWQLZFBKP-UHFFFAOYSA-N	AFZNMIWQLZFBKP	CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12	CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12	STL208069	STL208069;AKOS001912498;AKOS016329100;CCG-154605;2-(4-FLUOROPHENOXY)-N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYLACETAMIDE;2-(4-fluorophenoxy)-N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylacetamide;2-(4-fluorophenoxy)-N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-acetamide	394.115127	3.995050000000002	negative	otavapep	pluskal_iocb_peptide_Peptide01_F11_id
NOOJLZTTWSNHOX-UWVGGRQHSA-N	NOOJLZTTWSNHOX	CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(N)=O	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O	2002-44-0	2002-44-0;MELANOSTATIN;MIF-1;Oxytocin C-terminal tripeptide;MIF-I;7-9-Oxytocin;Melanostatin I (ox);(S)-N-((S)-1-((2-Amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide;L-Prolyl-L-leucylglycinamide;Pro-Leu-Gly amide;Prolylleucylglycine amide;MSH-release inhibiting factor I;C13H24N4O3;L-Prolyl-L-leucylglycylamide;Glycinamide, L-prolyl-L-leucyl-;L-Proline-L-leucine-glycine-amide;CHEMBL317488;3KY24B4Q62;Pro-Leu-Gly-NH2;(2S)-N-(carbamoylmethyl)-4-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanamide;(2S)-N-(carbamoylmethyl)-4-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamide;UNII-3KY24B4Q62;Prolyl-L-leucyl-glycinamide, L-;EINECS 217-902-7;MIF I;L-pro-L-leu-gly-NH2;MELANOSTATIN MIF-I;SCHEMBL362530;MELANOSTATIN MIF-I [MI];DTXSID20173841;CHEBI:168693;MIF-I, (-)-;BBL033793;BDBM50060601;HB1874;MFCD00037866;MFCD08282654;STL372235;2-Pyrrolidinecarboxamide, N-(1-((carbamoylmethyl)carbamoyl)-3-methylbutyl)-;AKOS015955826;MSH RELEASE-INHIBITING FACTOR I;(S)-N-((S)-1-(2-amino-2-oxoethylamino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide;NS-04720;HY-107663;CS-0029128;A14870;EN300-302728;6-((E)-3-Oxo-3-phenyl-propenyl)-1H-pyrimidine-2,4-dione;(E)-6-(3-oxo-3-phenylprop-1-enyl)pyrimidine-2,4(1H,3H)-dione;(S)-Pyrrolidine-2-carboxylic acid [(S)-1-(carbamoylmethyl-carbamoyl)-3-methyl-butyl]-amide;Pyrrolidine-2-carboxylic acid [1-(carbamoylmethyl-carbamoyl)-3-methyl-butyl]-amide;rac-(2S)-N-[rac-(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide	284.184841	-1.1291999999999969	both	otavapep	pluskal_iocb_peptide_Peptide01_F11_id
AALLEWUCWSEWPN-UHFFFAOYSA-N	AALLEWUCWSEWPN	CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1	CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1	AKOS015861159	AKOS015861159;5-chloro-2-ethylsulfanyl-N-[3-methylsulfanyl-1-(p-tolylmethylcarbamoyl)propyl]pyrimidine-4-carboxamide	452.110746	3.446180000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_F11_id
OHCDEUBPASYAPI-UHFFFAOYSA-N	OHCDEUBPASYAPI	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1	O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1	N-[2-(1H-indol-3-yl)-2-phenylethyl]thiophene-2-carboxamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]thiophene-2-carboxamide;851205-34-0;AKOS001912825;AKOS016329467;NCGC00320931-01;AB01316076-02;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]thiophene-2-carboxamide	346.113984	4.198750000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F11_id
VNCSZWVYWRDHJA-UHFFFAOYSA-N	VNCSZWVYWRDHJA	O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1	O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1	N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide	N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide;STL207370;AKOS000958635;AKOS016326567	364.097855	4.383650000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F11_id
GJDZZCAMKXIUQV-GOSISDBHSA-N	GJDZZCAMKXIUQV	NC(=O)NCCCC(NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)O	EiM08-22269	EiM08-22269;AKOS016398012;N~5~-(AMINOCARBONYL)-N~2~-{[2-(4-CHLOROPHENYL)QUINOLIN-4-YL]CARBONYL}-D-ORNITHINE;rac-(2R)-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-5-ureido-pentanoic acid	440.125133	2.32355	both	otavapep	pluskal_iocb_peptide_Peptide01_F11_id
QSWAPTUFPSPMQX-UHFFFAOYSA-N	QSWAPTUFPSPMQX	COc1c(OC)cc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1	COc1c(OC)cc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1	AKOS015861507	AKOS015861507;2-[3-[(3,4-dimethoxybenzoyl)amino]propanoylamino]-4-methylsulfanyl-butanoic acid	384.135507	0.1666700000000011	both	otavapep	pluskal_iocb_peptide_Peptide01_F11_id
SAOGSPXMPJKDKB-UHFFFAOYSA-N	SAOGSPXMPJKDKB	CCc1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1	CCc1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1	4-tert-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-ethylbenzyl)benzamide	4-tert-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-ethylbenzyl)benzamide;620562-15-4;AKOS002228733;AKOS016082826;Z57387901;4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide	413.202465	4.157160000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_F12_id
MQSOJQYIEJLBBU-AWEZNQCLSA-N	MQSOJQYIEJLBBU	COC(=O)C(Cc1ccccc1)NC(=O)NCCNC(=O)OC(C)(C)C	COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCNC(=O)OC(C)(C)C	methyl N-({2-[(tert-butoxycarbonyl)amino]ethyl}carbamoyl)-L-phenylalaninate	methyl N-({2-[(tert-butoxycarbonyl)amino]ethyl}carbamoyl)-L-phenylalaninate;MFCD09845361;STK991576;AKOS016382593;methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-phenylpropanoate;methyl rac-(2S)-2-[2-(tert-butoxycarbonylamino)ethylcarbamoylamino]-3-phenyl-propanoate	365.195071	1.5398899999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_F12_id
NJZTUJDTRLWAAD-UHFFFAOYSA-N	NJZTUJDTRLWAAD	CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12	CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12	1081128-24-6	1081128-24-6;2-(1H-indol-3-yl)-N-(2-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide;2-(1H-indol-3-yl)-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;STK639514;AKOS005570798;Z1014196204	347.17461	2.5145500000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_F12_id
WVBCOFDJYWEMPK-UHFFFAOYSA-N	WVBCOFDJYWEMPK	CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1	CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1	STL218546	STL218546;AKOS015861185;Nalpha-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]carbonyl}-N-(4-chlorophenyl)phenylalaninamide;N-[1-benzyl-2-(4-chloroanilino)-2-oxo-ethyl]-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide	460.052752	3.8870600000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_F12_id
YBUJIURDSNYHTH-UHFFFAOYSA-N	YBUJIURDSNYHTH	COc1cccc(C(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)c1	COc1cccc(C(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)c1	AKOS001912381	AKOS001912381;AKOS016329112;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-3-METHOXY-N-METHYLBENZAMIDE;N-[1H-indol-3-yl(2-thienyl)methyl]-3-methoxy-N-methyl-benzamide	376.124549	4.044640000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_F12_id
LUYPELYPHBXGQI-UHFFFAOYSA-N	LUYPELYPHBXGQI	CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1	CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1	2-[acetyl(benzyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide	2-[acetyl(benzyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide;1224168-84-6;EiM08-15436;AKOS005671376;2-(N-BENZYLACETAMIDO)-N-[2-(1H-INDOL-3-YL)ETHYL]-4-METHYL-1,3-THIAZOLE-5-CARBOXAMIDE;2-[acetyl(benzyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-thiazole-5-carboxamide	432.161997	3.430550000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_F12_id
CYDGJYRQFLZAAM-FQEVSTJZSA-N	CYDGJYRQFLZAAM	COC(=O)C(CCSC)NC(=O)c1cc(-c2cc(OC)ccc2)nc2ccccc12	COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2cc(OC)ccc2)nc2ccccc12	EiM08-07043	EiM08-07043;AKOS016383784;METHYL 2-{[2-(3-METHOXYPHENYL)QUINOLIN-4-YL]FORMAMIDO}-4-(METHYLSULFANYL)BUTANOATE;methyl rac-(2S)-2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4-methylsulfanyl-butanoate	424.145678	2.6093400000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_F12_id
HMLWRVAUUCPSAK-UHFFFAOYSA-N	HMLWRVAUUCPSAK	CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1	CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1	AKOS015861011	AKOS015861011;N-[1-benzyl-2-oxo-2-(p-tolylmethylamino)ethyl]-5-chloro-2-ethylsulfanyl-pyrimidine-4-carboxamide	468.138675	3.881070000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F12_id
NCEWEZIJJXIBRG-UHFFFAOYSA-N	NCEWEZIJJXIBRG	CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1	CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1	3-ethoxy-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide	3-ethoxy-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide;STL207380;AKOS002335502;AKOS016326577	414.194343	3.6197300000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_F13_id
QXZVNRAIXNWVPT-FQEVSTJZSA-N	QXZVNRAIXNWVPT	COc1cccc(-c2nc(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1	COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1	SCHEMBL21560042	SCHEMBL21560042;STK646943;AKOS005577957;N-{[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl}-L-tryptophan;3-(1H-INDOL-3-YL)-2-{2-[2-(3-METHOXYPHENYL)-1,3-THIAZOL-4-YL]ACETAMIDO}PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(3-methoxyphenyl)thiazol-4-yl]acetyl]amino]propanoic acid	435.125277	2.274329999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_F13_id
POHILCHOFCRIBO-BPARTEKVSA-N	POHILCHOFCRIBO	CCC(C)C(NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)OC	CCC(C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)OC	AKOS005533521	AKOS005533521;methyl rac-(2S)-2-[(4-benzhydrylpiperazine-1-carbonyl)amino]-3-methyl-pentanoate	423.252192	3.5814800000000027	positive	otavapep	pluskal_iocb_peptide_Peptide01_F13_id
UFBNHBGFCUAHDT-UHFFFAOYSA-N	UFBNHBGFCUAHDT	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1	COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1	AKOS015860298	AKOS015860298;methyl 4-methyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]pentanoate	365.158685	0.9832800000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_F13_id
BBEIZUQHNGWGRR-UHFFFAOYSA-N	BBEIZUQHNGWGRR	COc1ccc(C(CNC(=O)c2cc3ccccc3oc2=O)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)c2cc3ccccc3oc2=O)c2c[nH]c3ccccc23)cc1	AKOS002335397	AKOS002335397;AKOS016326664;N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide;N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-oxo-chromene-3-carboxamide	438.157957	4.261310000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_F13_id
NPXICOVRMPLPHB-KOLCDFICSA-N	NPXICOVRMPLPHB	CCC(C)C(NC(=O)c1c(C)nc(-n2cccc2)s1)C(=O)O	CC[C@@H](C)[C@H](NC(=O)c1c(C)nc(-n2cccc2)s1)C(=O)O	EiM08-09946	EiM08-09946;AKOS005661724;(2S,3R)-3-METHYL-2-({[4-METHYL-2-(1H-PYRROL-1-YL)-1,3-THIAZOL-5-YL]CARBONYL}AMINO)PENTANOIC ACID;rac-(2S,3R)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-thiazole-5-carbonyl)amino]pentanoic acid	321.114712	2.17189	negative	otavapep	pluskal_iocb_peptide_Peptide01_F13_id
MOPZYZVUQWIEBQ-HNNXBMFYSA-N	MOPZYZVUQWIEBQ	CC(=O)c1cn(CC(=O)NC(CC(C)C)C(=O)O)c2ccccc12	CC(=O)c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12	EiM08-11069	EiM08-11069;AKOS016375006;(2S)-2-{[2-(3-ACETYL-1H-INDOL-1-YL)ACETYL]AMINO}-4-METHYLPENTANOIC ACID;rac-(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-4-methyl-pentanoic acid	330.157957	1.976269999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_F13_id
NCZJOPZXPJTZSS-KRWDZBQOSA-N	NCZJOPZXPJTZSS	O=C(Cc1csc(-c2c(Cl)cc(Cl)cc2)n1)NC(Cc1ccccc1)C(=O)O	O=C(Cc1csc(-c2c(Cl)cc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O	SCHEMBL21560120	SCHEMBL21560120;AKOS005668571;(2S)-2-({2-[2-(2,4-DICHLOROPHENYL)-1,3-THIAZOL-4-YL]ACETYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[2-[2-(2,4-dichlorophenyl)thiazol-4-yl]acetyl]amino]-3-phenyl-propanoic acid	434.025869	3.9820600000000015	missing	otavapep	pluskal_iocb_peptide_Peptide01_F13_id
UKCPAGVGBCCKEI-UHFFFAOYSA-N	UKCPAGVGBCCKEI	Cc1cc(OCC(=O)NC(Cc2c[nH]c3c2cc(O)cc3)C(=O)O)c2c(C)c(C)c(=O)oc2c1	Cc1cc(OCC(=O)NC(Cc2c[nH]c3c2cc(O)cc3)C(=O)O)c2c(C)c(C)c(=O)oc2c1	5-hydroxy-N-{[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}tryptophan	5-hydroxy-N-{[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}tryptophan;1214794-03-2;SMR000650240;MLS001140974;MLS003901561;CHEMBL1514556;HMS2267H11;STL464262;AKOS016392222;AB00864450-06;3-(5-hydroxy-1H-indol-3-yl)-2-(2-((3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy)acetamido)propanoic acid;3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(3,4,7-trimethyl-2-oxo-chromen-5-yl)oxyacetyl]amino]propanoic acid	464.158351	1.99545	both	otavapep	pluskal_iocb_peptide_Peptide01_F14_id
UYFNOTJIQGIEIF-APPDUMDISA-N	UYFNOTJIQGIEIF	CCC(C)C(NCc1c2oc(=O)c3c(CCCC3)c2ccc1O)C(=O)O	CC[C@H](C)[C@@H](NCc1c2oc(=O)c3c(CCCC3)c2ccc1O)C(=O)O	EiM07-17300	EiM07-17300;STK716922;AKOS005533909;N-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-4-yl)methyl]-D-isoleucine;2-[({3-HYDROXY-6-OXO-6H,7H,8H,9H,10H-CYCLOHEXA[C]CHROMEN-4-YL}METHYL)AMINO]-3-METHYLPENTANOIC ACID;rac-(2R,3S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methyl-pentanoic acid	359.173273	2.811230000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_F14_id
CRUFPYGTYWRPMU-KRWDZBQOSA-N	CRUFPYGTYWRPMU	O=C(CCn1ccc2c1cc(Br)cc2)NC(Cc1ccccc1)C(=O)O	O=C(CCn1ccc2c1cc(Br)cc2)N[C@@H](Cc1ccccc1)C(=O)O	AKOS016402509	AKOS016402509;(2S)-2-{[3-(6-BROMO-1H-INDOL-1-YL)PROPANOYL]AMINO}-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[3-(6-bromoindol-1-yl)propanoylamino]-3-phenyl-propanoic acid	414.057905	3.1228700000000007	negative	otavapep	pluskal_iocb_peptide_Peptide01_F14_id
GJYJIOCROWLPGM-CYBMUJFWSA-N	GJYJIOCROWLPGM	NC(=O)NCCCC(NC(=O)Cc1csc(-c2cc(Br)ccc2)n1)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cc(Br)ccc2)n1)C(=O)O	SCHEMBL21560281	SCHEMBL21560281;AKOS016398009;rac-(2R)-2-[[2-[2-(3-bromophenyl)thiazol-4-yl]acetyl]amino]-5-ureido-pentanoic acid	454.031038	1.69827	both	otavapep	pluskal_iocb_peptide_Peptide01_F14_id
PRQSADSCRGOLAP-KRWDZBQOSA-N	PRQSADSCRGOLAP	COC(=O)C(CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1	COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1	AKOS005589861	AKOS005589861;METHYL 2-{[7-FLUORO-2-(PYRIDIN-2-YL)QUINOLIN-4-YL]FORMAMIDO}-4-(METHYLSULFANYL)BUTANOATE;methyl rac-(2S)-2-[[7-fluoro-2-(2-pyridyl)quinoline-4-carbonyl]amino]-4-methylsulfanyl-butanoate	413.120941	2.5972500000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_F14_id
SZQMTCSQWUYUML-UHFFFAOYSA-N	SZQMTCSQWUYUML	CCC(NC(=O)OCc1ccccc1)C(=O)O	CCC(NC(=O)OCc1ccccc1)C(=O)O	2-(benzyloxycarbonylamino)butyric acid	"2-(benzyloxycarbonylamino)butyric acid;20395-87-3;2-(phenylmethoxycarbonylamino)butanoic acid;2-(((Benzyloxy)carbonyl)amino)butanoic acid;Z-D-Abu-OH;2-Benzyloxycarbonylamino-butyric acid;2-{[(benzyloxy)carbonyl]amino}butanoic acid;Cbz-2-aminobutyric acid;(S)-2-(Cbz-amino)butyric Acid;MFCD00077006;NSC164666;Z-L-2-aminobutyric acid;SCHEMBL319160;MFCD03701339;NSC164085;AKOS009507579;NSC-164085;NSC-164666;LS-14081;SY047077;(s)-2-(benzyloxycarbonylamino)butyric acid;CS-0449702;FT-0656932;EN300-84283;A826065;""2-(benzyloxycarbonylamino)butanoic acid;(S)-2-(Cbz-amino)butyric Acid"";2-(benzyloxycarbonylamino)butanoic acid"	237.100108	1.72129	missing	otavapep	pluskal_iocb_peptide_Peptide01_F14_id
ZAVSPTOJKOFMTA-SFHVURJKSA-N	ZAVSPTOJKOFMTA	CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O	Boc-Tyr(Bzl)-OH	Boc-Tyr(Bzl)-OH;2130-96-3;Boc-O-benzyl-L-tyrosine;N-Boc-O-benzyl-L-tyrosine;(S)-3-(4-(Benzyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid;MFCD00065597;O-Benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine;N-(tert-Butoxycarbonyl)-O-benzyl-L-tyrosine;(S)-3-(4-(benzyloxy)phenyl)-2-(tert-butoxycarbonylamino)propanoic acid;Boc-Tyr(Bn);Boc-Tyr(OBn);Boc-O-Bzl-L-Tyr;Boc-O-benzyl-L-Tyr;Boc-Tyr(OBn)-OH;Boc-Tyr (Bzl)-OH;Boc-L-Tyr(Bzl)-OH;Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-;N-Boc-O-Benzyl-tyrosine;O-benzyl-N-(tert-butoxycarbonyl)-L-tyrosine;N-Boc-(O-benzyl)tyrosine;Boc-(O-benzyl)-L-tyrosine;n-alpha-tert-butyloxycarbonyl-o-benzyl-l-tyrosine;SCHEMBL193473;DTXSID20175567;ZAVSPTOJKOFMTA-SFHVURJKSA-N;EINECS 218-349-4;(2S)-3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoic acid;AKOS015839435;AKOS015889900;AM82323;CS-W011789;HY-W011073;NSC 164044;N-tert-Butyloxycarbonyl-O-benzyltyrosine;AC-19284;AS-12176;Boc-Tyr(Bzl)-OH, >=99.0% (T);N-tert-butyloxycarbonyl-O-benzyl-L-tyrosine;Nalpha-t-butoxycarbonyl-O-benzyl-L-tyrosine;B1631;N-tertiarybutoxycarbonyl-O-benzyl-L-tyrosine;Nalpha -t-butoxycarbonyl-O-benzyl-L-tyrosine;N-(tert-butyloxycarbonyl)-O-benzyl-L-tyrosine;nalpha-tert-butoxycarbonyl-o-benzyl-l-tyrosine;EN300-305201;M03335;J-300278;N-(t-butyloxycarbonyl)-4-benzyloxy-L-phenylalanine;Q-101631;N-(tert-butyloxycarbonyl)-O-(phenylmethyl)-L-tyrosine;N-[(1,1-dimethylethoxy)carbonyl]--O-benzyl-L-tyrosine;(S)-3-(4-benzyloxyphenyl)-2-tert-butoxycarbonylaminopropionic acid;(S)-3-(4-(benzyloxy)phenyl)-2-(tert-butoxycarbonyl-amino)propanoic acid;(S)-3-(4-Benzyloxy-phenyl)-2-tert-butoxycarbonylamino-propionic acid;(2S)-3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoic acid;rac-(2S)-3-(4-benzyloxyphenyl)-2-(tert-butoxycarbonylamino)propanoic acid	371.173273	3.214170000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_F14_id
WRFACJRUSCZQCT-UHFFFAOYSA-N	WRFACJRUSCZQCT	O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1	O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1	1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one	1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;1574467-19-8;EiM08-34892;AKOS022140761;1-[4-(4-CHLOROPHENYL)-4-HYDROXYPIPERIDINO]-3-(1H-INDOL-3-YL)-1-PROPANONE;1-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-3-(1H-indol-3-yl)propan-1-one	382.144806	3.7262600000000026	both	otavapep	pluskal_iocb_peptide_Peptide01_F14_id
AOORBOBOZNRMHG-UHFFFAOYSA-N	AOORBOBOZNRMHG	CN(C)CCCn1cnc2c1ccc(NC(=O)Cc1c[nH]c3ccccc13)c2	CN(C)CCCn1cnc2c1ccc(NC(=O)Cc1c[nH]c3ccccc13)c2	N-{1-[3-(dimethylamino)propyl]-1H-benzimidazol-5-yl}-2-(1H-indol-3-yl)acetamide	N-{1-[3-(dimethylamino)propyl]-1H-benzimidazol-5-yl}-2-(1H-indol-3-yl)acetamide;1574407-20-7;EiM08-31640;STL319668;AKOS022110036;N-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-(1H-indol-3-yl)acetamide	375.20591	2.35834	both	otavapep	pluskal_iocb_peptide_Peptide01_F15_id
GHSCWLGHLYTNJH-NSHDSACASA-N	GHSCWLGHLYTNJH	CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NN	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NN	30189-48-1	30189-48-1;(S)-tert-Butyl (1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate;tert-butyl N-(1-benzyl-2-hydrazino-2-oxoethyl)carbamate;MFCD01631238;N-(tert-Butoxycarbonyl)-L-phenylalanine acid hydrazide;Maybridge1_008971;boc-phenylalanine hydrazide;SCHEMBL3004474;HMS566P17;GHSCWLGHLYTNJH-NSHDSACASA-N;AKOS024461962;CCG-255260;DS-3317;CS-0154540;C74548;A919238;J-017822;t-Butyl N-(1-benzyl-2-hydrazino-2-oxoethyl)carbamate;(s)-tert-butyl 1-hydrazinyl-1-oxo-3-phenylpropan-2-ylcarbamate;(S)-tert-Butyl(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate;tert-butyl (S)-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate;tert-butyl N-[rac-(1S)-1-benzyl-2-hydrazino-2-oxo-ethyl]carbamate	279.158292	1.0575899999999998	missing	otavapep	pluskal_iocb_peptide_Peptide01_F15_id
NUMIKWGNCAMJLR-UHFFFAOYSA-N	NUMIKWGNCAMJLR	CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1	CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1	1524717-40-5	1524717-40-5;2-[4-tert-butyl-1-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]acetic acid;[4-tert-butyl-1-(1H-tetrazol-1-yl)cyclohexyl]acetic acid;2-(4-(tert-butyl)-1-(1H-tetrazol-1-yl)cyclohexyl)acetic acid;2-[4-tert-butyl-1-(tetrazol-1-yl)cyclohexyl]acetic acid;CHEMBL4900921;BBL033247;MFCD22201611;STL251947;AKOS016375186;NS-04210;CS-0272624;EN300-302570	266.174276	2.0794	both	otavapep	pluskal_iocb_peptide_Peptide01_F15_id
RWIHBMGLWQUKNV-IBGZPJMESA-N	RWIHBMGLWQUKNV	COc1c(OC)c2c(cc1)c(C)c(CC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2	COc1c(OC)c2c(cc1)c(C)c(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2	EiM07-29512	EiM07-29512;AKOS016379206;2-[2-(7,8-DIMETHOXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-(7,8-dimethoxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	464.158351	1.90862	both	otavapep	pluskal_iocb_peptide_Peptide01_F15_id
YSTXEYUSGFGZRY-UHFFFAOYSA-N	YSTXEYUSGFGZRY	CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12	CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12	2-(1H-indol-3-yl)-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide	2-(1H-indol-3-yl)-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide;1081123-20-7;STL235585;AKOS016375782	361.19026	2.904650000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F15_id
NGCLBWFRNYUGLC-UHFFFAOYSA-N	NGCLBWFRNYUGLC	COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1	COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1	3-(4-chlorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(1H-tetrazol-1-yl)butanamide	3-(4-chlorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(1H-tetrazol-1-yl)butanamide;1574484-59-5;EiM08-32777;AKOS022115908;3-(4-chlorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(tetrazol-1-yl)butanamide	438.157102	2.3489499999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_F15_id
KZCWXMZVMSWVDU-AWEZNQCLSA-N	KZCWXMZVMSWVDU	COc1cccc(-c2nc(CC(=O)NC(CC(C)C)C(=O)O)cs2)c1OC	COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC	SCHEMBL21560289	SCHEMBL21560289;AKOS005669238;(2S)-2-({2-[2-(2,3-DIMETHOXYPHENYL)-1,3-THIAZOL-4-YL]ACETYL}AMINO)-4-METHYLPENTANOIC ACID;rac-(2S)-2-[[2-[2-(2,3-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-4-methyl-pentanoic acid	392.140593	1.6257499999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_F15_id
UPFKHIAIYIAYQG-UHFFFAOYSA-N	UPFKHIAIYIAYQG	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2F)C1	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2F)C1	EiM08-09419	EiM08-09419;AKOS016382151;methyl 2-[[1-(2-fluorophenyl)-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate	423.159434	1.6966599999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_F15_id
DJFAVSWKYYGECG-KRWDZBQOSA-N	DJFAVSWKYYGECG	O=C(Cc1csc(-c2ccc(Cl)cc2)n1)NC(Cc1ccccc1)C(=O)O	O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O	SCHEMBL20255628	SCHEMBL20255628;AKOS016402568;rac-(2S)-2-[[2-[2-(4-chlorophenyl)thiazol-4-yl]acetyl]amino]-3-phenyl-propanoic acid	400.064841	3.328660000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F16_id
MATFWHFBQMJLQC-AWEZNQCLSA-N	MATFWHFBQMJLQC	COC(=O)C(C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1	COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1	AKOS005533558	AKOS005533558;methyl rac-(2S)-2-[[4-[3-(1H-indol-3-yl)propanoyl]piperazine-1-carbonyl]amino]propanoate	386.195405	1.0326700000000009	both	otavapep	pluskal_iocb_peptide_Peptide01_F16_id
YQAPFFBNVVHJFS-UHFFFAOYSA-N	YQAPFFBNVVHJFS	NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1	NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1	1-{4-[4-(1H-indol-3-ylcarbonyl)piperazin-1-yl]-4-oxobutanoyl}piperidine-4-carboxamide	1-{4-[4-(1H-indol-3-ylcarbonyl)piperazin-1-yl]-4-oxobutanoyl}piperidine-4-carboxamide;1081138-37-5;AKOS005573500;1-[4-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-oxo-butanoyl]piperidine-4-carboxamide	439.221954	0.4732700000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_F16_id
RHYGVQJHIBPZQT-HXUWFJFHSA-N	RHYGVQJHIBPZQT	CSCCC(NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)oc(C)c3-c1ccccc1)C(=O)O	CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)oc(C)c3-c1ccccc1)C(=O)O	AKOS016393793	AKOS016393793;rac-(2R)-2-[[2-(2,5-dimethyl-7-oxo-3-phenyl-furo[3,2-g]chromen-6-yl)acetyl]amino]-4-methylsulfanyl-butanoic acid	479.140259	4.1869400000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_F16_id
LAHWWYBBALPONZ-UHFFFAOYSA-N	LAHWWYBBALPONZ	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2Cl)C1	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2Cl)C1	AKOS016382150	AKOS016382150;methyl 2-[[1-(2-chlorophenyl)-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate	439.129884	2.210959999999999	negative	otavapep	pluskal_iocb_peptide_Peptide01_F16_id
HLQXKQGHAHTZHI-YGRLFVJLSA-N	HLQXKQGHAHTZHI	CCC(C)C(NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O	CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O	AKOS025146050	AKOS025146050;rac-(2S,3R)-3-methyl-2-[(1-methylindole-5-carbonyl)amino]pentanoic acid	288.147392	1.92427	both	otavapep	pluskal_iocb_peptide_Peptide01_F16_id
BJDDLDRDCPAFEJ-UHFFFAOYSA-N	BJDDLDRDCPAFEJ	O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12	O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12	(benzylamino)(1H-indol-3-yl)acetic acid	(benzylamino)(1H-indol-3-yl)acetic acid;130361-06-7;2-(benzylamino)-2-(1H-indol-3-yl)acetic acid;MFCD13176347;SCHEMBL9583647;BBL032276;STL146370;AKOS005720770;(benzylamino)(1H-indol-3-yl)aceticacid;NS-04601;CS-0270017;EN300-302787;(BenZylamino)(1H-indol-3-yl)acetic acid (BZl-DL-nTrp-OH)	280.121178	2.545560000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_F16_id
QEEWFZKSCQOTDM-UHFFFAOYSA-N	QEEWFZKSCQOTDM	COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cn(CC(C)C)c(=O)c2ccccc12	COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cn(CC(C)C)c(=O)c2ccccc12	1374545-25-1	1374545-25-1;2-isobutyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide;EiM08-25808;AKOS024460479;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide;2-isobutyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-oxo-isoquinoline-4-carboxamide	417.205242	3.5911200000000028	both	otavapep	pluskal_iocb_peptide_Peptide01_F16_id
MJBGIYBYCIREOE-YWZLYKJASA-N	MJBGIYBYCIREOE	CC(NC(=O)C1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	AKOS016386848	AKOS016386848;rac-(2S)-2-[[1-[rac-(2S)-2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoic acid	486.247835	1.94847	negative	otavapep	pluskal_iocb_peptide_Peptide01_F17_id
NSFHTHMCPLHZSG-IBGZPJMESA-N	NSFHTHMCPLHZSG	O=C(Cn1cc(-c2ccccc2)ncc1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cn1cc(-c2ccccc2)ncc1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS027472511	AKOS027472511;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-5-phenyl-pyrazin-1-yl)acetyl]amino]propanoic acid	416.148455	2.24044	negative	otavapep	pluskal_iocb_peptide_Peptide01_F17_id
JZDLAUSYEAFGDD-MBSDFSHPSA-N	JZDLAUSYEAFGDD	COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(NC(C(=O)O)C(C)C)ccc1-2	COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(N[C@H](C(=O)O)C(C)C)ccc1-2	(S)-2-(((S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl)amino)-3-methylbutanoic acid	(S)-2-(((S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl)amino)-3-methylbutanoic acid;1491139-78-6;(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoic acid;(2s)-2-{[(7s)-7-(acetylamino)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]amino}-3-methylbutanoic acid;MFCD26522948;AKOS027471105;rac-(2S)-3-methyl-2-[[rac-(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid	484.220951	2.0267100000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_F17_id
IFTKGFIWJHZLDZ-SFHVURJKSA-N	IFTKGFIWJHZLDZ	O=C(Cn1ccc2c1cccc2Br)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cn1ccc2c1cccc2Br)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS016402475	AKOS016402475;(2S)-2-{[2-(4-BROMO-1H-INDOL-1-YL)ACETYL]AMINO}-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-(4-bromoindol-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	439.053154	2.7856500000000004	negative	otavapep	pluskal_iocb_peptide_Peptide01_F17_id
VBYKAPAEQOTPJH-UHFFFAOYSA-N	VBYKAPAEQOTPJH	O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1	O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1	STL310548	STL310548;AKOS016402771;N-[2-(4-hydroxyphenyl)ethyl]-2-phenyl-2-(1H-tetrazol-1-yl)acetamide;N-(4-HYDROXYPHENETHYL)-2-PHENYL-2-(1H-1,2,3,4-TETRAAZOL-1-YL)ACETAMIDE;N-[2-(4-hydroxyphenyl)ethyl]-2-phenyl-2-(tetrazol-1-yl)acetamide	323.138225	0.7551699999999992	positive	otavapep	pluskal_iocb_peptide_Peptide01_F17_id
AJHALYCTPQKQDY-INIZCTEOSA-N	AJHALYCTPQKQDY	COC(=O)C(CCSC)NC(=O)c1c(-n2cccc2)n(-c2ccccc2F)nc1	COC(=O)[C@H](CCSC)NC(=O)c1c(-n2cccc2)n(-c2ccccc2F)nc1	AKOS016382697	AKOS016382697;methyl rac-(2S)-2-[[1-(2-fluorophenyl)-5-pyrrol-1-yl-pyrazole-4-carbonyl]amino]-4-methylsulfanyl-butanoate	416.13184	2.39187	positive	otavapep	pluskal_iocb_peptide_Peptide01_F17_id
SWMBSQOIQMEUOU-OAQYLSRUSA-N	SWMBSQOIQMEUOU	CSCCC(NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)occ3-c1ccc(C)cc1)C(=O)O	CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)occ3-c1ccc(C)cc1)C(=O)O	STL464062	STL464062;AKOS016393270;N-{[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}-D-methionine;rac-(2R)-2-[[2-[5-methyl-7-oxo-3-(p-tolyl)furo[3,2-g]chromen-6-yl]acetyl]amino]-4-methylsulfanyl-butanoic acid	479.140259	4.1869400000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_F17_id
GCKVKGROCJJERY-LJQANCHMSA-N	GCKVKGROCJJERY	Cc1c(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2c1ccc(O)c2	Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2c1ccc(O)c2	STL462739	STL462739;AKOS016379143;N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-D-tryptophan;rac-(2R)-2-[[2-(7-hydroxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	420.132136	2.05943	both	otavapep	pluskal_iocb_peptide_Peptide01_F17_id
SMRRQHSTFSTNQK-YUZLPWPTSA-N	SMRRQHSTFSTNQK	CCC(C)C(NC(=O)NCc1ccccc1)C(=O)OC	CCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)OC	AKOS005533385	AKOS005533385;NCGC00342353-01;AB01333926-02;methyl rac-(2S)-2-(benzylcarbamoylamino)-3-methyl-pentanoate	278.163043	2.01879	positive	otavapep	pluskal_iocb_peptide_Peptide01_F18_id
NOEYHTAPSVFRQI-INIZCTEOSA-N	NOEYHTAPSVFRQI	CC(C)C(NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O	CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O	N-{[4-(1H-indol-2-ylcarbonyl)piperazin-1-yl]carbonyl}-L-valine	N-{[4-(1H-indol-2-ylcarbonyl)piperazin-1-yl]carbonyl}-L-valine;MFCD09851299;AKOS005558677;1014408-24-2;(2S)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid;(2S)-2-({[4-(1H-INDOL-2-YLCARBONYL)PIPERAZINO]CARBONYL}AMINO)-3-METHYLBUTANOIC ACID;rac-(2S)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methyl-butanoic acid	372.179755	1.2613699999999997	both	otavapep	pluskal_iocb_peptide_Peptide01_F18_id
SRUZEJRSVQBMAC-AWEZNQCLSA-N	SRUZEJRSVQBMAC	CC(C)CC(NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O	CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O	SCHEMBL20255589	SCHEMBL20255589;AKOS016376081;N-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-L-leucine;rac-(2S)-4-methyl-2-[[2-(2-phenylthiazol-4-yl)acetyl]amino]pentanoic acid	332.119463	2.533370000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F18_id
BHDZQOHCUXYPKX-IBGZPJMESA-N	BHDZQOHCUXYPKX	O=C(Cc1csc(-c2ccc(Cl)cc2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	SCHEMBL20255508	SCHEMBL20255508;STK967518;AKOS016402476;N-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl}-L-tryptophan;2-{2-[2-(4-CHLOROPHENYL)-1,3-THIAZOL-4-YL]ACETAMIDO}-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-[2-(4-chlorophenyl)thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	439.07574	3.38154	both	otavapep	pluskal_iocb_peptide_Peptide01_F18_id
OTKXCALUHMPIGM-FQEVSTJZSA-N	OTKXCALUHMPIGM	CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	CC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	Fmoc-Glu(OtBu)-OH	"Fmoc-Glu(OtBu)-OH;71989-18-9;Fmoc-L-glutamic acid 5-tert-butyl ester;(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-(tert-butoxy)-5-oxopentanoic acid;N-Fmoc-L-glutamic acid 5-tert-butyl ester;(2S)-5-(tert-butoxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-oxopentanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;Fmoc-Glu(tBu);MFCD00037135;Fmoc-L-Glu(OtBu);Fmoc-Glu(OtBu)-OH.nH2O;SCHEMBL117964;Fmoc-Glu(OtBu)-OH,Nonhydrate;5-tert-Butyl N-Fmoc-L-glutamate;OTKXCALUHMPIGM-FQEVSTJZSA-N;DTXSID901167450;AMY31284;BCP18153;HY-Y0134;AKOS015892727;AKOS015924145;CS-W008588;FD21437;AS-14175;PD196607;B3167;Fmoc-Glu(OtBu)-OH, >=98.0% (HPLC);EN300-70200;A837381;J-001102;Q-101758;5-tert-Butyl N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-glutamate;N-(9-Fluorenylmethoxycarbonyl)-L-glutamic acid gamma-tert-butyl ester;N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-glutamic Acid 5-tert-Butyl Ester;(s)-2-(((9h-fluoren-9-yl)methoxy)carbonylamino)-5-tert-butoxy-5-oxopentanoic acid;""5-tert-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-pentanoic acid;Fmoc-Glu(OtBu)-OH"";rac-(2S)-5-tert-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-pentanoic acid"	425.183838	3.6107600000000017	missing	otavapep	pluskal_iocb_peptide_Peptide01_F18_id
XBRFHJQYMWKYRC-IBGZPJMESA-N	XBRFHJQYMWKYRC	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O	AKOS016382723	AKOS016382723;METHYL (2S)-2-({2-[6,7-DIMETHOXY-4-OXO-3(4H)-QUINAZOLINYL]ACETYL}AMINO)-3-(1H-INDOL-3-YL)PROPANOATE;methyl rac-(2S)-2-[[2-(6,7-dimethoxy-4-oxo-quinazolin-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate	464.169584	0.8590200000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F18_id
QWCFOOKBJCHFFS-FQEVSTJZSA-N	QWCFOOKBJCHFFS	CC1(C)CCc2c(ccc(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c2)O1	CC1(C)CCc2c(ccc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c2)O1	AKOS027472146	AKOS027472146;N-[(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetyl]-L-tryptophan;rac-(2S)-2-[[2-(2,2-dimethylchroman-6-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	406.189257	2.5711400000000006	both	otavapep	pluskal_iocb_peptide_Peptide01_F18_id
SNKHZTUIZXPMRN-UHFFFAOYSA-N	SNKHZTUIZXPMRN	O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1	O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1	704874-01-1	704874-01-1;N-[2-(1H-indol-3-yl)ethyl]-4-phenyloxane-4-carboxamide;N-(2-(1H-indol-3-yl)ethyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide;F5343-0088;AKOS005598762;VU0642725-1;SR-01000922439;SR-01000922439-1;N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-tetrahydropyran-4-carboxamide	348.183778	3.037160000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F18_id
VROXTLJPYRTTSU-UHFFFAOYSA-N	VROXTLJPYRTTSU	CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O	CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O	STL425697	STL425697;AKOS025260594;N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide;N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-3-methyl-2-(1-oxoisoindolin-2-yl)butanamide	452.221226	3.996240000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F19_id
ZIOIZKBNJBSFQR-LUTIACGYSA-N	ZIOIZKBNJBSFQR	COC(=O)C(Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2	COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2	EiM07-19709	EiM07-19709;AKOS016376916;METHYL 2-{2-[(2-OXO-4-PHENYL-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}-3-PHENYLPROPANOATE;methyl rac-(2S)-2-[2-(2-oxo-4-phenyl-chromen-7-yl)oxypropanoylamino]-3-phenyl-propanoate	471.168188	3.702130000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F19_id
NQVCJGLGXXTPIM-KRWDZBQOSA-N	NQVCJGLGXXTPIM	Cn1cnc2c1ccc(CCC(=O)NC(Cc1ccccc1)C(=O)O)c2	Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2	AKOS027472527	AKOS027472527;rac-(2S)-2-[3-(1-methylbenzimidazol-5-yl)propanoylamino]-3-phenyl-propanoic acid	351.158292	1.7801599999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_F19_id
XEQHKXXPOGVUJI-AWEZNQCLSA-N	XEQHKXXPOGVUJI	CCCc1cc(=O)oc2c1ccc(OCC(=O)NC(CCC(=O)O)C(=O)O)c2C	CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C	EiM07-16914	EiM07-16914;AKOS016390234;rac-(2S)-2-[[2-(8-methyl-2-oxo-4-propyl-chromen-7-yl)oxyacetyl]amino]pentanedioic acid	405.142367	1.76656	both	otavapep	pluskal_iocb_peptide_Peptide01_F19_id
RAFXOZPWWMVBIR-UHFFFAOYSA-N	RAFXOZPWWMVBIR	COc1cc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c(OC)cc1	COc1cc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c(OC)cc1	N-[(2,5-dimethoxyphenyl)sulfonyl]phenylalanine	N-[(2,5-dimethoxyphenyl)sulfonyl]phenylalanine;AKOS016386419;AB00746608-01;AQ-390/43490661;Z45636961;2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid;2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenyl-propanoic acid	365.093308	0.59046	both	otavapep	pluskal_iocb_peptide_Peptide01_F19_id
PIQQQXGOHJKCFJ-INIZCTEOSA-N	PIQQQXGOHJKCFJ	CC(C)CC(NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O	CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O	STK716643	STK716643;AKOS004937623;N-{[3-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}-L-leucine;N-({[3-(1,3-benzoxazol-2-yl)phenyl]amino}carbonyl)-L-leucine;rac-(2S)-2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-4-methyl-pentanoic acid	367.153206	2.9265500000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_F19_id
AQANIZXUAISLSH-FQEVSTJZSA-N	AQANIZXUAISLSH	CC(C)C(C(=O)NCCc1c[nH]c2c1cc(F)cc2)n1nnc2ccccc2c1=O	CC(C)[C@@H](C(=O)NCCc1c[nH]c2c1cc(F)cc2)n1nnc2ccccc2c1=O	EiM07-17979	EiM07-17979;AKOS016376514;N-[2-(5-FLUORO-1H-INDOL-3-YL)ETHYL]-3-METHYL-2-(4-OXO-1,2,3-BENZOTRIAZIN-3(4H)-YL)BUTANAMIDE;rac-(2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide	407.175753	2.956240000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_F19_id
LDKWFDWSUBFQRB-UHFFFAOYSA-N	LDKWFDWSUBFQRB	Cc1c(C)cc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1	Cc1c(C)cc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1	HMS3475K09	HMS3475K09;AKOS002311385;N6-(3,4-DIMETHYLPHENYL)-1-METHYL-N4-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIAMINE;N6-(3,4-dimethylphenyl)-1-methyl-N4-phenyl-pyrazolo[3,4-d]pyrimidine-4,6-diamine	344.174945	2.4070600000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_F19_id
VNCIKPIXOOQEIW-AWEZNQCLSA-N	VNCIKPIXOOQEIW	CSCCC(NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O	CSCC[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O	AKOS016387081	AKOS016387081;(2S)-2-[({[2-(1H-INDOL-3-YL)ETHYL]AMINO}CARBONYL)AMINO]-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-4-methylsulfanyl-butanoic acid	335.130363	1.73277	both	otavapep	pluskal_iocb_peptide_Peptide01_F20_id
DMWOBBWCACNISE-CMJOXMDJSA-N	DMWOBBWCACNISE	CCC(C)C(NC(=O)COc1cc2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2)C(=O)O	CC[C@@H](C)[C@H](NC(=O)COc1cc2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2)C(=O)O	EiM07-17097	EiM07-17097;STL460830;AKOS004937608;N-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-isoleucine;2-{2-[(3-BENZYL-4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}-3-METHYLPENTANOIC ACID;rac-(2S,3R)-2-[[2-(3-benzyl-4-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-methyl-pentanoic acid	437.183838	3.531450000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_F20_id
KJKXNDKLSWAYAV-UHFFFAOYSA-N	KJKXNDKLSWAYAV	Cc1c(C)cc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1	Cc1c(C)cc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1	6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;878063-94-6;STK890970;AKOS001905838;F2031-0107;6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine	427.248444	2.31156	positive	otavapep	pluskal_iocb_peptide_Peptide01_F20_id
OVFIUQGJCHMKMT-ILDUYXDCSA-N	OVFIUQGJCHMKMT	CSCCC(NC(=O)N1CC(C)CC(C)C1)C(=O)O	CSCC[C@H](NC(=O)N1CC(C)CC(C)C1)C(=O)O	HMS3468P15	HMS3468P15;AKOS004937558;rac-(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanyl-butanoic acid	288.150764	1.8802	both	otavapep	pluskal_iocb_peptide_Peptide01_F20_id
MVRQBONZZWUACJ-NSHDSACASA-N	MVRQBONZZWUACJ	O=C(O)CCC(NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	O=C(O)CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	AKOS016402340	AKOS016402340;2-[3-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)PROPANAMIDO]PENTANEDIOIC ACID;rac-(2S)-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]pentanedioic acid	348.106984	0.0872700000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_F20_id
RDFGFGHGGSMDAP-UHFFFAOYSA-N	RDFGFGHGGSMDAP	c1cnc2c(N3CCCCC3)nc(NCc3cc4c(cc3)OCO4)nc2n1	c1cnc2c(N3CCCCC3)nc(NCc3cc4c(cc3)OCO4)nc2n1	N-(1,3-benzodioxol-5-ylmethyl)-4-(piperidin-1-yl)pteridin-2-amine	N-(1,3-benzodioxol-5-ylmethyl)-4-(piperidin-1-yl)pteridin-2-amine;1144463-12-6;AKOS002337365;CCG-303893;Z1013695800;N-(1,3-benzodioxol-5-ylmethyl)-4-(1-piperidyl)pteridin-2-amine	364.164774	0.5817299999999996	positive	otavapep	pluskal_iocb_peptide_Peptide01_F20_id
CDKWACSMHPTBAQ-WMCAAGNKSA-N	CDKWACSMHPTBAQ	Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)NC(CC(C)C)C(=O)O)cc2	Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc2	AKOS004937319	AKOS004937319;(2S)-4-METHYL-2-({2-[(3,4,8-TRIMETHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANOYL}AMINO)PENTANOIC ACID;(2S)-4-methyl-2-(2-((3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy)propanamido)pentanoic acid;rac-(2S)-4-methyl-2-[2-(3,4,8-trimethyl-2-oxo-chromen-7-yl)oxypropanoylamino]pentanoic acid	389.183838	2.945990000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F20_id
JUWNHTQEZSYOSE-IBGZPJMESA-N	JUWNHTQEZSYOSE	CCCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1ccccc1)C(=O)O)c2C	CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C	EiM07-16911	EiM07-16911;AKOS004937213;(2S)-2-({2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetyl}amino)-3-phenylpropanoic acid;rac-(2S)-2-[[2-(8-methyl-2-oxo-4-propyl-chromen-7-yl)oxyacetyl]amino]-3-phenyl-propanoic acid	423.168188	3.0897500000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_F20_id
FAVJIEPAFPSUAG-UHFFFAOYSA-N	FAVJIEPAFPSUAG	OCCNc1c2cnn(-c3ccc(F)cc3)c2nc(NCc2cc3c(cc2)OCO3)n1	OCCNc1c2cnn(-c3ccc(F)cc3)c2nc(NCc2cc3c(cc2)OCO3)n1	1207045-32-6	1207045-32-6;2-((6-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)ethanol;2-[[6-(1,3-benzodioxol-5-ylmethylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol;2-[(6-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethan-1-ol;STL485844;AKOS024255165;CCG-309457;F2090-1733;2-({6-[(1,3-benzodioxol-5-ylmethyl)amino]-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol	422.150267	0.3404199999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_F21_id
WZDIDEYNVACCCN-UHFFFAOYSA-N	WZDIDEYNVACCCN	COc1ccc(Oc2c(C)nc(N)nc2-c2c(O)cc(OCc3ccccc3)cc2)cc1	COc1ccc(Oc2c(C)nc(N)nc2-c2c(O)cc(OCc3ccccc3)cc2)cc1	877806-57-0	877806-57-0;2-(2-amino-5-(4-methoxyphenoxy)-6-methylpyrimidin-4-yl)-5-(benzyloxy)phenol;2-[2-amino-5-(4-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(benzyloxy)phenol;2-[2-amino-5-(4-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-phenylmethoxyphenol;AKOS002226436;VU0616878-1;F3385-1516;2-[2-amino-5-(4-methoxyphenoxy)-6-methyl-pyrimidin-4-yl]-5-benzyloxy-phenol	429.168856	1.93762	positive	otavapep	pluskal_iocb_peptide_Peptide01_F21_id
AIFSXXULXLBEPT-AWEZNQCLSA-N	AIFSXXULXLBEPT	COc1cc2c(cc1CCC(=O)NC(CCCNC(N)=O)C(=O)O)c(C)cc(=O)o2	COc1cc2c(cc1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)cc(=O)o2	EiM08-08815	EiM08-08815;AKOS016377320;rac-(2S)-2-[3-(7-methoxy-4-methyl-2-oxo-chromen-6-yl)propanoylamino]-5-ureido-pentanoic acid	419.16925	0.9601600000000012	both	otavapep	pluskal_iocb_peptide_Peptide01_F21_id
LOCQTTOLJFLEKJ-AWEZNQCLSA-N	LOCQTTOLJFLEKJ	Cc1c(CCC(=O)NC(CO)Cc2ccccc2)c(=O)n2[nH]c(=O)cc2[nH]1	Cc1c(CCC(=O)N[C@H](CO)Cc2ccccc2)c(=O)n2[nH]c(=O)cc2[nH]1	N-(1-benzyl-2-hydroxy-ethyl)-3-(5-methyl-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanamide	N-(1-benzyl-2-hydroxy-ethyl)-3-(5-methyl-2,7-dioxo-1,4-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanamide	370.164105	1.6981599999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_F21_id
LQWFSQFPJNMSEA-NRUUGDAUSA-N	LQWFSQFPJNMSEA	CCC(C)C(NC(=O)C(C)n1nnc2ccccc2c1=O)C(=O)O	CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O	EiM07-17605	EiM07-17605;AKOS005533805;NCGC00305378-01;AB01301781-01;3-METHYL-2-[2-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)PROPANAMIDO]PENTANOIC ACID;rac-(2S,3R)-3-methyl-2-[[rac-(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]pentanoic acid	332.148455	1.4394699999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_F21_id
UCSFIIWHBINDLY-DIFFPNOSSA-N	UCSFIIWHBINDLY	CCC(C)C(NC(=O)N1CCc2c(C1)[nH]c1c2cc(OC)cc1)C(=O)O	CC[C@@H](C)[C@H](NC(=O)N1CCc2c(C1)[nH]c1c2cc(OC)cc1)C(=O)O	AKOS004938794	AKOS004938794;rac-(2S,3R)-2-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]-3-methyl-pentanoic acid	359.184506	1.74325	missing	otavapep	pluskal_iocb_peptide_Peptide01_F21_id
CROKULRAQZCUKQ-OYKVQYDMSA-N	CROKULRAQZCUKQ	O=C(CC1NC(=O)N(CCc2ccccc2)C1=O)NC(CO)Cc1ccccc1	O=C(CC1NC(=O)N(CCc2ccccc2)C1=O)N[C@H](CO)Cc1ccccc1	AKOS027474947	AKOS027474947;2-[2,5-DIOXO-1-(2-PHENYLETHYL)-4-IMIDAZOLIDINYL]-N-(1-HYDROXY-3-PHENYL-2-PROPANYL)ACETAMIDE;2-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]acetamide	395.184506	1.1499799999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_F21_id
LZVNDAWOTCMIJK-FQEVSTJZSA-N	LZVNDAWOTCMIJK	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(O)c2CNC(CC(C)C)C(=O)O	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(O)c2CN[C@@H](CC(C)C)C(=O)O	EiM07-17296	EiM07-17296;AKOS016379118;2-{[(3-BENZYL-7-HYDROXY-4-METHYL-2-OXO-2H-CHROMEN-8-YL)METHYL]AMINO}-4-METHYLPENTANOIC ACID;rac-(2S)-2-[(3-benzyl-7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methylamino]-4-methyl-pentanoic acid	409.188923	3.7769400000000015	positive	otavapep	pluskal_iocb_peptide_Peptide01_F21_id
OFKJONSDTLMQJR-UHFFFAOYSA-N	OFKJONSDTLMQJR	CCCC(NC(=O)COc1c(C)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2)C(=O)O	CCCC(NC(=O)COc1c(C)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2)C(=O)O	EiM07-17109	EiM07-17109;AKOS004937184;N-{[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}norvaline;2-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid;2-{2-[(3-BENZYL-4,8-DIMETHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}PENTANOIC ACID;2-[[2-(3-benzyl-4,8-dimethyl-2-oxo-chromen-7-yl)oxyacetyl]amino]pentanoic acid	437.183838	3.5391600000000025	positive	otavapep	pluskal_iocb_peptide_Peptide01_F22_id
FBGVMOYGFJNBNE-FQEVSTJZSA-N	FBGVMOYGFJNBNE	Cc1cc(C)nc(Nc2ccc(C(=O)NC(CO)Cc3ccccc3)cc2)n1	Cc1cc(C)nc(Nc2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2)n1	AKOS027474835	AKOS027474835;4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[rac-(1S)-1-benzyl-2-hydroxy-ethyl]benzamide	376.189926	2.19038	positive	otavapep	pluskal_iocb_peptide_Peptide01_F22_id
LLTCJYIEWBIFGU-FQEVSTJZSA-N	LLTCJYIEWBIFGU	CCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2C	CCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2C	EiM07-16852	EiM07-16852;STL460590;AKOS004937665;N-{[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-tryptophan;(2S)-2-({2-[(4-ETHYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETYL}AMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-(4-ethyl-8-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid	448.163436	2.75253	both	otavapep	pluskal_iocb_peptide_Peptide01_F22_id
BXVOLSBVLSRLHE-UHFFFAOYSA-N	BXVOLSBVLSRLHE	CC(Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1)C(=O)NN	CC(Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1)C(=O)NN	MFCD04980312	MFCD04980312;AKOS002672096;AKOS016045130;N-(2,6-diisopropylphenyl)-4-(2-hydrazino-1-methyl-2-oxo-ethoxy)benzamide	383.220892	2.93575	both	otavapep	pluskal_iocb_peptide_Peptide01_F22_id
IOXJSLIGXZBZRC-GWCFXTLKSA-N	IOXJSLIGXZBZRC	CC(C)CC(NC(=O)C(C)n1nnc2ccccc2c1=O)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O	STK716981	STK716981;AKOS005533777;NCGC00305376-01;AB01301779-01;N-[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]-L-leucine;(S)-4-methyl-2-((S)-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)propanamido)pentanoic acid;4-METHYL-2-[2-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)PROPANAMIDO]PENTANOIC ACID;rac-(2S)-4-methyl-2-[[rac-(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]amino]pentanoic acid	332.148455	1.4394699999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_F22_id
VMEKKOVMEVEEFS-UHFFFAOYSA-N	VMEKKOVMEVEEFS	O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)c2ccccc12	O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)c2ccccc12	N-[(4-bromo-1-naphthyl)sulfonyl]phenylalanine	N-[(4-bromo-1-naphthyl)sulfonyl]phenylalanine;AKOS016401526;AQ-390/43490293;2-[(4-bromonaphthalen-1-yl)sulfonylamino]-3-phenylpropanoic acid;2-[(4-bromo-1-naphthyl)sulfonylamino]-3-phenyl-propanoic acid	432.998341	2.985360000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_F22_id
SICWCQZDFRBSJI-LBPRGKRZSA-N	SICWCQZDFRBSJI	NC(N)=NCCCC(NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	AKOS016395146	AKOS016395146;5-CARBAMIMIDAMIDO-2-[3-(4-OXO-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-3-YL)PROPANAMIDO]PENTANOIC ACID;rac-(2S)-5-guanidino-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]pentanoic acid	375.165502	-0.7239299999999984	both	otavapep	pluskal_iocb_peptide_Peptide01_F22_id
VXYGYVAHOFTAPE-UHFFFAOYSA-N	VXYGYVAHOFTAPE	Cc1c(C)cc(Nc2c3cnn(C)c3nc(N3CCN(CCO)CC3)n2)cc1	Cc1c(C)cc(Nc2c3cnn(C)c3nc(N3CCN(CCO)CC3)n2)cc1	AKOS001905732	AKOS001905732;CCG-170424;2-(4-{4-[(3,4-DIMETHYLPHENYL)AMINO]-1-METHYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-6-YL}PIPERAZIN-1-YL)ETHAN-1-OL;2-[4-[4-(3,4-dimethylanilino)-1-methyl-pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol	381.227708	0.1583700000000014	positive	otavapep	pluskal_iocb_peptide_Peptide01_F22_id
LOEFEKVNLXOQFY-UHFFFAOYSA-N	LOEFEKVNLXOQFY	COC(=O)C(Cc1ccccc1)NC(C)(C)CO	COC(=O)C(Cc1ccccc1)NC(C)(C)CO	methyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate	methyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate;1431859-26-5;MFCD19303979;AKOS015947806;NS-03744;methyl 2-[(2-hydroxy-1,1-dimethyl-ethyl)amino]-3-phenyl-propanoate	251.152144	1.0764899999999995	missing	otavapep	pluskal_iocb_peptide_Peptide01_F23_id
HPTXLHAHLXOAKV-UHFFFAOYSA-N	HPTXLHAHLXOAKV	O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O	O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O	32675-71-1	32675-71-1;NSC401077;2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-3-(1H-indol-3-yl)-propionic acid;NSC 401077;2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid;MLS000757170;CHEMBL383475;NSC-401077;2-(1,3-dioxoisoindolin-2-yl)-3-(1H-indol-3-yl)propanoic acid;2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid;SMR000413613;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid;Oprea1_410805;Oprea1_475901;(Rac)-RG108;MLS000777218;MLS006011919;SCHEMBL562060;HPTXLHAHLXOAKV-UHFFFAOYSA-N;DTXSID501036239;HMS1762H13;HMS2752N14;HMS3426M03;BDBM50180790;MFCD00379702;MFCD08705332;STK724063;AKOS001035895;AKOS016340696;ES-0018;SB19339;2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid;NCI60_003759;CS-0137819;EU-0040737;F70732;EN300-6493129;SR-01000456137;SR-01000456137-1;Z56804250;2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid #	334.095357	1.86725	missing	otavapep	pluskal_iocb_peptide_Peptide01_F23_id
ZFZGTJXFBFFARK-UDWIEESQSA-N	ZFZGTJXFBFFARK	CCOc1c(OC(C)C)ccc(C=NNc2ccccc2C(=O)O)c1	CCOc1c(OC(C)C)ccc(/C=N/Nc2ccccc2C(=O)O)c1	MFCD09057669	MFCD09057669;AKOS016359059;2-[(2E)-2-[(3-ethoxy-4-isopropoxy-phenyl)methylene]hydrazino]benzoic acid	342.157957	2.6018500000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_F23_id
CEXYRFGDYHMRNN-UHFFFAOYSA-N	CEXYRFGDYHMRNN	Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1	Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1	2-(2-amino-4-(4-phenoxyphenyl)thiazol-5-yl)acetic acid	2-(2-amino-4-(4-phenoxyphenyl)thiazol-5-yl)acetic acid;91234-20-7;MLS001215847;CHEMBL1551251;[2-amino-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid;HMS2871N07;STK794586;AKOS002336107;SMR000544792;VU0610885-1;F3325-0074;2-[2-amino-4-(4-phenoxyphenyl)thiazol-5-yl]acetic acid	326.072513	2.07154	positive	otavapep	pluskal_iocb_peptide_Peptide01_F23_id
GZLRNTMXOXBIRR-UHFFFAOYSA-N	GZLRNTMXOXBIRR	NC(C(=O)O)C(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1	NC(C(=O)O)C(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1	Phenylserine, 3,4-dibenzyloxy-	"Phenylserine, 3,4-dibenzyloxy-;2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid;70561-66-9;70543-77-0;NSC90323;SCHEMBL7281732;CHEMBL4962819;DTXSID20990752;NSC17153;NSC-17153;NSC-90323;AKOS024323025;O-Benzyl-3-(benzyloxy)-beta-hydroxytyrosine;3,4-Bis(benzyloxy)-3-hydroxyphenylalanine #;ERYTHRO-3-(3,4-DIBENZYLOXYPHENYL)SERINE;""2-amino-3-(3,4-dibenzyloxyphenyl)-3-hydroxy-propanoic acid;hydrochloride"""	393.157623	2.20095	both	otavapep	pluskal_iocb_peptide_Peptide01_F23_id
IHJCRKSCEDUIKG-UHFFFAOYSA-N	IHJCRKSCEDUIKG	O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O	Cambridge id 5237317	Cambridge id 5237317;Oprea1_178533;Oprea1_525743;STK976110;AKOS000536286;AKOS016044840;N-[(4-chlorophenoxy)acetyl]tryptophan;AB00076253-01;2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	372.087685	2.06666	both	otavapep	pluskal_iocb_peptide_Peptide01_F23_id
UNUYMHYSQOXKRD-NSHDSACASA-N	UNUYMHYSQOXKRD	O=C(O)CCC(NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O	O=C(O)CC[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O	AKOS016402341	AKOS016402341;(S)-2-(2-(4-oxoquinazolin-3(4H)-yl)acetamido)pentanedioic acid;2-[2-(4-OXO-3,4-DIHYDROQUINAZOLIN-3-YL)ACETAMIDO]PENTANEDIOIC ACID;rac-(2S)-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]pentanedioic acid	333.096085	0.3021699999999997	negative	otavapep	pluskal_iocb_peptide_Peptide01_F23_id
ONNJKVQYOOKKLO-UHFFFAOYSA-N	ONNJKVQYOOKKLO	O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2)cc1	O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2)cc1	MFCD29050697	MFCD29050697;AKOS024459033;3-[[4-(4-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid	350.101505	1.72834	both	otavapep	pluskal_iocb_peptide_Peptide01_F23_id
ZDIMOYGQEVMZHV-UHFFFAOYSA-N	ZDIMOYGQEVMZHV	O=C1Nc2c3c1cccc3c(S(=O)(=O)NC(Cc1ccccc1)C(=O)O)cc2	O=C1Nc2c3c1cccc3c(S(=O)(=O)NC(Cc1ccccc1)C(=O)O)cc2	AKOS002376815	AKOS002376815;2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-3-phenyl-propanoic acid	396.077993	1.3532399999999996	negative	otavapep	pluskal_iocb_peptide_Peptide01_F24_id
MVNHOZLXKLOTDT-UHFFFAOYSA-N	MVNHOZLXKLOTDT	O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O	O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O	2-{[2-(anilinocarbonyl)anilino]carbonyl}benzoic acid	2-{[2-(anilinocarbonyl)anilino]carbonyl}benzoic acid;306324-94-7;2-((2-(Phenylcarbamoyl)phenyl)carbamoyl)benzoic acid;2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid;2-{[2-(phenylcarbamoyl)phenyl]carbamoyl}benzoic acid;CDS1_004013;CBMicro_017517;Oprea1_549009;Oprea1_675014;MLS001178709;DivK1c_005053;SCHEMBL328588;CHEMBL1733315;BDBM223481;DTXSID301170326;HMS2805A20;CCG-6196;STK003244;AKOS000483615;SMR000477052;BIM-0017468.P001;CS-0364012;AB00080778-01;AN-329/10742058;SR-01000405841;US9320734, 439;SR-01000405841-1;2-[[[2-[(Phenylamino)carbonyl]phenyl]amino]carbonyl]benzoic acid	360.111007	2.964050000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_F24_id
AGONSXWQZSAENM-UHFFFAOYSA-N	AGONSXWQZSAENM	O=C(Cc1c[nH]c2ccccc12)NCC(c1cnccc1)S(=O)(=O)c1ccccc1	O=C(Cc1c[nH]c2ccccc12)NCC(c1cnccc1)S(=O)(=O)c1ccccc1	AKOS016399656	AKOS016399656;N-[2-(benzenesulfonyl)-2-(3-pyridyl)ethyl]-2-(1H-indol-3-yl)acetamide	419.130363	2.7909500000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_F24_id
XDHVAAXRDPUYIN-UHFFFAOYSA-N	XDHVAAXRDPUYIN	Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1	Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1	SCHEMBL5310211	SCHEMBL5310211;AKOS000284134;2-[(6-methyl-2-morpholino-pyrimidin-4-yl)amino]benzoic acid	314.13789	0.8121699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_F24_id
ANHAVEDRZMNSKO-ZDUSSCGKSA-N	ANHAVEDRZMNSKO	CCOCCNC(=O)NC(Cc1ccccc1)C(=O)OC	CCOCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC	AKOS016382594	AKOS016382594;methyl rac-(2S)-2-(2-ethoxyethylcarbamoylamino)-3-phenyl-propanoate	294.157957	1.0516899999999991	missing	otavapep	pluskal_iocb_peptide_Peptide01_F24_id
PHRRSLBTVPEKNL-UHFFFAOYSA-N	PHRRSLBTVPEKNL	Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1	Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1	GNF-Pf-285	GNF-Pf-285;ZINC00946368;Oprea1_053332;CHEMBL579968;DNDI1417733;MFCD02073999;AKOS002347621;SR-01000434608;SR-01000434608-1;N2,N3-bis(p-tolyl)pyrazino[2,3-d]pyridazine-2,3,5,8-tetramine	372.181093	0.8667400000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_F24_id
LKHJTXLHPYVCJJ-UHFFFAOYSA-N	LKHJTXLHPYVCJJ	Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1	Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1	AKOS016389131	AKOS016389131;4-amino-2-[(2-methyl-6-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-4-oxo-butanoic acid	356.094311	1.1634600000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_F24_id
UPWHTJMFMSLAHH-UHFFFAOYSA-N	UPWHTJMFMSLAHH	O=C(O)c1cc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2)ccc1	O=C(O)c1cc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2)ccc1	MLS001213333	MLS001213333;SMR000542816;Oprea1_752851;CHEMBL1502891;BDBM64116;cid_1383261;3-[[2-(3-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid;HMS2850O19;3-[[2-[(3-carboxyphenyl)amino]pyrimidin-4-yl]amino]benzoic Acid;MFCD01551654;STK569980;AKOS005495412;AKOS024459026;WAY-601448;2,4-di-(m-carboxyphenylamino)pyrimidine;3-[[2-(3-carboxyanilino)-4-pyrimidinyl]amino]benzoic acid;3-{[(2Z)-6-[(3-carboxyphenyl)amino]pyrimidin-2(1H)-ylidene]amino}benzoic acid	350.101505	1.7283399999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_F24_id
VSRPMKJRWLLFOQ-PMACEKPBSA-N	VSRPMKJRWLLFOQ	O=S1(=O)CC(NCCc2c[nH]c3ccccc23)C(S(=O)(=O)c2ccccc2)C1	O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1	HMS3463N06	HMS3463N06;AKOS004926385;CCG-156715;(3R4S)-3-(BENZENESULFONYL)-4-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}-1LAMBDA6-THIOLANE-11-DIONE;rac-(3S,4R)-4-(benzenesulfonyl)-N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-thiolan-3-amine	418.102099	1.3483599999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_G1_id
RJJGSJXGOJEVFB-LBPRGKRZSA-N	RJJGSJXGOJEVFB	CSCCC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O	CSCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O	MFCD09749759	MFCD09749759;AKOS002377750;(2S)-2-({[4-(ACETYLAMINO)PHENYL]SULFONYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[(4-acetamidophenyl)sulfonylamino]-4-methylsulfanyl-butanoic acid	346.065714	0.6409799999999997	negative	otavapep	pluskal_iocb_peptide_Peptide01_G1_id
XHKLMINRCMVECU-QFIPXVFZSA-N	XHKLMINRCMVECU	CCCCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2	CCCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2	EiM07-16956	EiM07-16956;AKOS016379675;2-{2-[(4-BUTYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[[2-(4-butyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid	462.179087	3.279020000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G1_id
LYNBNVBMAGDJRW-UHFFFAOYSA-N	LYNBNVBMAGDJRW	O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1	O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1	4-anilinopyrimidine 8c	4-anilinopyrimidine 8c;Kinome_1200;CHEMBL243088;BDBM15993;AKOS025142286;PD121566;2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid;2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid	322.10659	1.3280399999999997	both	otavapep	pluskal_iocb_peptide_Peptide01_G1_id
UQNMBQAEJAYXSC-UHFFFAOYSA-N	UQNMBQAEJAYXSC	O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1	O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1	AKOS002287947	AKOS002287947;AKOS016309139;CCG-157389;NCGC00675840-01;Z56858050;N-[1-(1H-benzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]benzamide	380.163711	3.7370300000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_G1_id
JQLOSNMXZRONBE-UHFFFAOYSA-N	JQLOSNMXZRONBE	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1	STK369634	STK369634;AKOS002346775;AKOS016194049;methyl N-[(4-bromophenoxy)acetyl]tryptophanate;methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate	430.052819	2.2641600000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_G1_id
DXRKQKIQLKQUJK-SFHVURJKSA-N	DXRKQKIQLKQUJK	O=C(Cn1cnc2ccccc2c1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	STL461210	STL461210;AKOS016402463;N-[(4-oxoquinazolin-3(4H)-yl)acetyl]-L-tryptophan;(S)-3-(1H-indol-3-yl)-2-(2-(4-oxoquinazolin-3(4H)-yl)acetamido)propanoic acid;3-(1H-INDOL-3-YL)-2-[2-(4-OXO-3,4-DIHYDROQUINAZOLIN-3-YL)ACETAMIDO]PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanoic acid	390.132805	1.6782400000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G1_id
MDWFGAOBVVGHSE-UHFFFAOYSA-N	MDWFGAOBVVGHSE	CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1	CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1	STL483559	"STL483559;N~2~-(3,4-dichlorophenyl)-N~4~,N~6~-diethyl-1,3,5-triazine-2,4,6-triamine;""N2-(3,4-dichlorophenyl)-N4,N6-diethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride"""	326.08135	2.26316	positive	otavapep	pluskal_iocb_peptide_Peptide01_G1_id
PYNGKZOIYQCOIM-UHFFFAOYSA-N	PYNGKZOIYQCOIM	COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC	COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC	Oprea1_270440	Oprea1_270440;Oprea1_276315;AKOS002272021;N-(4-hydroxy-2-isopropyl-5-methyl-phenyl)-3,4,5-trimethoxy-benzamide	359.173273	1.7077399999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_G2_id
UJQHKVFHTXFWLE-UHFFFAOYSA-N	UJQHKVFHTXFWLE	COC(=O)C(CC(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1	COC(=O)C(CC(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1	MLS000105110	MLS000105110;Oprea1_457120;CBDivE_012721;CHEMBL1362741;HMS2373P12;AKOS001595311;AKOS016311822;SMR000055039;methyl N-(3,4,5-trimethoxybenzoyl)leucinate;SR-01000405500;SR-01000405500-1;methyl 4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoate	339.168188	0.5879600000000016	positive	otavapep	pluskal_iocb_peptide_Peptide01_G2_id
HLIVWBCNWLFFAL-DIMJTDRSSA-N	HLIVWBCNWLFFAL	O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1	O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1	AKOS005533574	AKOS005533574;rac-(2S)-2-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]amino]-3-phenyl-propanoic acid	439.174336	0.3965700000000018	both	otavapep	pluskal_iocb_peptide_Peptide01_G2_id
XMOBEPYUZXQYKK-UHFFFAOYSA-N	XMOBEPYUZXQYKK	O=S(=O)(NCCc1ccccc1)c1c2cccc(S(=O)(=O)NCCc3ccccc3)c2ccc1	O=S(=O)(NCCc1ccccc1)c1c2cccc(S(=O)(=O)NCCc3ccccc3)c2ccc1	CHEMBL1771119	CHEMBL1771119;SCHEMBL14919628;AKOS002376696;N1,N5-bis(2-phenylethyl)naphthalene-1,5-disulfonamide	494.133399	3.127940000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_G2_id
ACPDIIJQNMFHOK-UHFFFAOYSA-N	ACPDIIJQNMFHOK	COC(=O)c1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccc1	COC(=O)c1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccc1	Oprea1_409538	Oprea1_409538;AKOS002322303;SR-01000197768;SR-01000197768-1;METHYL 2-[(3-{[2-(METHOXYCARBONYL)ANILINO]CARBONYL}BENZOYL)AMINO]BENZOATE;methyl 2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate	432.132136	2.784340000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_G2_id
WHEOLGGFCJQGHX-UHFFFAOYSA-N	WHEOLGGFCJQGHX	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccco1	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccco1	2-[(Furan-2-carbonyl)-amino]-3-(1H-indol-3-yl)-propionic acid ethyl ester	2-[(Furan-2-carbonyl)-amino]-3-(1H-indol-3-yl)-propionic acid ethyl ester;1309180-69-5;SMR000009164;ethyl N-2-furoyltryptophanate;MLS000029648;SCHEMBL838658;CHEMBL1516422;HMS2287O10;AKOS000536255;AKOS016310816;NCGC00026100-02;SR-01000405543;SR-01000405543-1;F0266-5612;ethyl 2-(furan-2-carboxamido)-3-(1H-indol-3-yl)propanoate;ETHYL 2-[(FURAN-2-YL)FORMAMIDO]-3-(1H-INDOL-3-YL)PROPANOATE;ethyl 2-(furan-2-carbonylamino)-3-(1H-indol-3-yl)propanoate	326.126657	2.12726	positive	otavapep	pluskal_iocb_peptide_Peptide01_G2_id
AUSHLQBVXGTWOM-UHFFFAOYSA-N	AUSHLQBVXGTWOM	CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1	CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1	876756-01-3	876756-01-3;2-{[(tert-butoxy)carbonyl]amino}-2-[4-(methylsulfanyl)phenyl]acetic acid;2-((tert-Butoxycarbonyl)amino)-2-(4-(methylthio)phenyl)acetic acid;tert-butoxycarbonylamino-(4-methylsulfanyl-phenyl)-acetic acid;starbld0014479;SCHEMBL3817996;AUSHLQBVXGTWOM-UHFFFAOYSA-N;MFCD07388840;STK912230;AKOS002265306;AKOS016042040;NS-05019;CS-0205262;Boc-amino-(4-methylsulfanylphenyl)acetic acid;[(tert-butoxycarbonyl)amino][4-(methylsulfanyl)phenyl]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid;2-(tert-butoxycarbonylamino)-2-(4-methylsulfanylphenyl)acetic acid	297.103479	2.896180000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_G2_id
CWAGPBPLOYGROC-UHFFFAOYSA-N	CWAGPBPLOYGROC	O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O	O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O	CHEMBL446487	CHEMBL446487;SCHEMBL17624790;MFCD00481986;AKOS003245517;FT-0771563;SR-01000430802;SR-01000430802-1;4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid;4-[(1-carboxy-2-phenyl-ethyl)amino]-4-oxo-butanoic acid	265.095023	0.6085899999999995	both	otavapep	pluskal_iocb_peptide_Peptide01_G2_id
BRJQWYCYACSFKM-UHFFFAOYSA-N	BRJQWYCYACSFKM	CC(=O)NC(CSC(CC(=O)c1ccco1)c1ccc(C)cc1)C(=O)O	CC(=O)NC(CSC(CC(=O)c1ccco1)c1ccc(C)cc1)C(=O)O	MLS000775909	MLS000775909;CHEMBL1580187;HMS2702C03;STL487176;AKOS000808777;AKOS016374415;SMR000371032;N-acetyl-S-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]cysteine;2-acetamido-3-[3-(2-furyl)-3-oxo-1-(p-tolyl)propyl]sulfanyl-propanoic acid	375.114044	3.060490000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_G3_id
PNPORJRYTAHIER-UHFFFAOYSA-N	PNPORJRYTAHIER	O=C(NCCc1c[nH]c2ccccc12)c1cc(N2CCCCS2(=O)=O)c(Cl)cc1	O=C(NCCc1c[nH]c2ccccc12)c1cc(N2CCCCS2(=O)=O)c(Cl)cc1	AKOS005583628	AKOS005583628;4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide	431.10704	2.8053500000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_G3_id
KDMOUBYUEJHRQB-UHFFFAOYSA-N	KDMOUBYUEJHRQB	O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1	O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1	AKOS016401529	AKOS016401529;1-[(1-benzyl-2-hydroxy-ethyl)amino]cyclopentanecarboxylic acid	263.152144	1.5222899999999997	both	otavapep	pluskal_iocb_peptide_Peptide01_G3_id
FOHAVWMFQBZFQU-IBGZPJMESA-N	FOHAVWMFQBZFQU	O=C(NC1CCCCC1)NC(Cc1ccccc1)C(=O)N1CCCCC1	O=C(NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1	AKOS027475295	AKOS027475295;1-cyclohexyl-3-[rac-(1S)-1-benzyl-2-oxo-2-(1-piperidyl)ethyl]urea	357.241627	3.1873900000000024	positive	otavapep	pluskal_iocb_peptide_Peptide01_G3_id
WZYDUILDTXZIHH-UHFFFAOYSA-N	WZYDUILDTXZIHH	Oc1ccccc1C1N(Cc2ccccc2)CCN1Cc1ccccc1	Oc1ccccc1C1N(Cc2ccccc2)CCN1Cc1ccccc1	2-(1,3-dibenzylimidazolidin-2-yl)phenol	2-(1,3-dibenzylimidazolidin-2-yl)phenol;2-(1,3-dibenzyl-2-imidazolidinyl)phenol;102656-27-9;ChemDiv3_000953;Oprea1_414062;Oprea1_434006;CBDivE_003854;SCHEMBL18290563;HMS1475L07;STK058211;AKOS000485117;CCG-104890;IDI1_019919;EU-0002539;AB00073708-01;AG-205/32540025;SR-01000409378;SR-01000409378-1;BRD-K34885179-001-01-2;F1443-4817	344.188863	3.7822600000000026	missing	otavapep	pluskal_iocb_peptide_Peptide01_G3_id
MCLNCIDBNPCLHX-AWEZNQCLSA-N	MCLNCIDBNPCLHX	Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)no1	AKOS005590453	AKOS005590453;N-[(1S)-1-benzyl-2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]furan-2-carboxamide	339.121906	2.01108	both	otavapep	pluskal_iocb_peptide_Peptide01_G3_id
CKGGMZYKFMJHJM-UHFFFAOYSA-N	CKGGMZYKFMJHJM	CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12	CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12	N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide	N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide;HMS3456C18;STL207392;AKOS000958663;AKOS016326589;N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-butanamide	354.149891	4.577660000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G3_id
SMYVNUCSIRQQNT-UHFFFAOYSA-N	SMYVNUCSIRQQNT	O=C(Nc1c2C(=O)c3ccccc3C(=O)c2c(NC(=O)c2ccccc2)cc1)c1ccccc1	O=C(Nc1c2C(=O)c3ccccc3C(=O)c2c(NC(=O)c2ccccc2)cc1)c1ccccc1	2987-68-0	2987-68-0;Vat Red 42;N,N'-(9,10-Dihydro-9,10-dioxoanthracene-1,4-diyl)bisbenzamide;C.I. Vat Red 42;1,4-Dibenzamidoanthraquinone;Benzadone Red 5G;Indanthren Red 5GK;Romantrene Red F5GK;N-(4-benzamido-9,10-dioxoanthracen-1-yl)benzamide;WNN6WV4DK4;1,4-Bis(benzoylamino)anthraquinone;NSC-7228;C.I. 61650;NSC 7228;EINECS 221-058-5;n,n'-(9,10-dioxo-9,10-dihydroanthracene-1,4-diyl)dibenzamide;UNII-WNN6WV4DK4;1,4-Dibenzoylaminoanthrachinon;SCHEMBL6419867;1,4-bis-benzoylaminoanthraquinone;DTXSID40183987;NSC7228;SMYVNUCSIRQQNT-UHFFFAOYSA-N;AKOS002384306;Benzamide,N'-1,4-anthraquinonylenebis-;N,N'-DIBENZOYL-1,4-DIAMINOANTHRAQUINONE;Benzamide,N'-(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)bis-;N-[4-(BENZOYLAMINO)-9,10-DIOXO-9,10-DIHYDRO-1-ANTHRACENYL]BENZAMIDE;N-(4-benzamido-9,10-dioxo-1-anthryl)benzamide	446.126657	3.8771200000000015	missing	otavapep	pluskal_iocb_peptide_Peptide01_G3_id
LOULMJACUUZEPJ-UHFFFAOYSA-N	LOULMJACUUZEPJ	COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1	COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1	Oprea1_007123	Oprea1_007123;Oprea1_314443;AKOS001595369;SR-01000405618;SR-01000405618-1;METHYL 2-[2-(4-METHYLBENZENESULFONAMIDO)-3-PHENYLPROPANAMIDO]BENZOATE;methyl 2-[[3-phenyl-2-(p-tolylsulfonylamino)propanoyl]amino]benzoate	452.140593	2.6571700000000007	positive	otavapep	pluskal_iocb_peptide_Peptide01_G4_id
YKLAAVFJHALIRQ-HNNXBMFYSA-N	YKLAAVFJHALIRQ	Cc1cc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2c(C)onc2C)no1	Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)onc2C)no1	STK654210	STK654210;AKOS005584810;Nalpha-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)-L-phenylalaninamide;(2S)-2-[(3,5-dimethylisoxazol-4-yl)sulfonylamino]-N-(5-methylisoxazol-3-yl)-3-phenyl-propanamide	404.115441	1.4086999999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_G4_id
AZZVIICXENBKAB-UHFFFAOYSA-N	AZZVIICXENBKAB	COc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	COc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-methoxybenzamide	N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-methoxybenzamide;HMS3456E12;AKOS002334647;AKOS016326711;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-2-methoxy-benzamide	370.168128	3.683440000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G4_id
OLLVHRIVKIQWNF-CYBMUJFWSA-N	OLLVHRIVKIQWNF	O=C(CCNc1c2[nH]cnc2ncn1)NC(CO)Cc1ccccc1	O=C(CCNc1c2[nH]cnc2ncn1)N[C@@H](CO)Cc1ccccc1	N-(1-benzyl-2-hydroxy-ethyl)-3-(9H-purin-6-ylamino)propanamide	N-(1-benzyl-2-hydroxy-ethyl)-3-(9H-purin-6-ylamino)propanamide	340.164774	0.0109599999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_G4_id
CTGHFIJGHUXBGO-UHFFFAOYSA-N	CTGHFIJGHUXBGO	N#Cc1c(NCc2ccccc2)oc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)n1	N#Cc1c(NCc2ccccc2)oc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)n1	AKOS002311485	AKOS002311485;Z339407458;N1-benzyl-N2-[[5-(benzylamino)-4-cyano-oxazol-2-yl]methyl]phthalamide	465.18009	3.3095100000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_G4_id
ATVUWTANLDAEFU-UHFFFAOYSA-N	ATVUWTANLDAEFU	COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1	COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1	AKOS015861403	AKOS015861403;methyl 2-[[2-[(4-methoxybenzoyl)amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoate	392.231122	2.02648	both	otavapep	pluskal_iocb_peptide_Peptide01_G4_id
VQGYROUKOPJJLA-UHFFFAOYSA-N	VQGYROUKOPJJLA	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1	AKOS015861219	AKOS015861219;5-chloro-N-[3-methylsulfanyl-1-(p-tolylcarbamoyl)propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	452.110746	3.8326800000000025	negative	otavapep	pluskal_iocb_peptide_Peptide01_G4_id
PTTPJFGFKXIRTR-UHFFFAOYSA-N	PTTPJFGFKXIRTR	COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	HMS3456I14	HMS3456I14;N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-(2-methoxyphenoxy)acetamide;AKOS002335514;AKOS016326747;N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]-2-(2-methoxyphenoxy)acetamide	400.178693	3.040940000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G4_id
CLVNQSLNSZESJY-INIZCTEOSA-N	CLVNQSLNSZESJY	O=C(Cc1cc2c(cc1)OCCCO2)NC(Cc1ccccc1)C(=O)O	O=C(Cc1cc2c(cc1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O	AKOS027472134	AKOS027472134;N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-L-phenylalanine;rac-(2S)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]amino]-3-phenyl-propanoic acid	355.141973	1.16826	both	otavapep	pluskal_iocb_peptide_Peptide01_G5_id
RRLGLIQZMFUYHY-UHFFFAOYSA-N	RRLGLIQZMFUYHY	CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1	CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1	AKOS015861427	AKOS015861427;5-chloro-2-ethylsulfanyl-N-[1-[(4-fluorophenyl)carbamoyl]-3-methyl-butyl]pyrimidine-4-carboxamide	424.113603	3.6209700000000025	both	otavapep	pluskal_iocb_peptide_Peptide01_G5_id
KGIXLRSVSSHUJV-UHFFFAOYSA-N	KGIXLRSVSSHUJV	CCN(C(=O)C(C)C)C(c1ccc(C)cc1)c1c[nH]c2ccccc12	CCN(C(=O)C(C)C)C(c1ccc(C)cc1)c1c[nH]c2ccccc12	AKOS027473433	AKOS027473433;N-ethyl-N-[1H-indol-3-yl(p-tolyl)methyl]-2-methyl-propanamide	334.204513	4.477670000000004	missing	otavapep	pluskal_iocb_peptide_Peptide01_G5_id
PPPYFVSKSFBIQJ-UHFFFAOYSA-N	PPPYFVSKSFBIQJ	CCN(C(=O)CC(C)C)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	CCN(C(=O)CC(C)C)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12	AKOS002292609	AKOS002292609;AKOS016330131;N-ethyl-N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-3-methyl-butanamide	364.215078	4.160250000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_G5_id
TYXJXETWIBYAQJ-GOSISDBHSA-N	TYXJXETWIBYAQJ	Cc1c(CCC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c1ccc(O)c2C	Cc1c(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c1ccc(O)c2C	AKOS016390268	AKOS016390268;2-[3-(7-HYDROXY-4,8-DIMETHYL-2-OXO-2H-CHROMEN-3-YL)PROPANAMIDO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID;rac-(2R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-chromen-3-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid	425.147452	1.89355	both	otavapep	pluskal_iocb_peptide_Peptide01_G5_id
TUFHDZBVPGUKSP-UHFFFAOYSA-N	TUFHDZBVPGUKSP	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1	AKOS016027372	AKOS016027372;5-chloro-N-[3-methylsulfanyl-1-(phenylcarbamoyl)propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	438.095096	3.5789700000000018	both	otavapep	pluskal_iocb_peptide_Peptide01_G5_id
GIFYXEOCSAZZGJ-UHFFFAOYSA-N	GIFYXEOCSAZZGJ	CCc1nc(C#N)c(N2CCN(c3ncnc(Nc4ccc(C)cc4)c3)CC2)o1	CCc1nc(C#N)c(N2CCN(c3ncnc(Nc4ccc(C)cc4)c3)CC2)o1	AKOS016026434	AKOS016026434;2-ethyl-5-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]oxazole-4-carbonitrile	389.196408	1.590729999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_G5_id
ZZRWDOALCQDRAD-UHFFFAOYSA-N	ZZRWDOALCQDRAD	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	AKOS001544307	AKOS001544307;AKOS016329851;N-[(1H-INDOL-3-YL)(4-METHOXYPHENYL)METHYL]-3,4,5-TRIMETHOXY-N-METHYLBENZAMIDE;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-3,4,5-trimethoxy-N-methyl-benzamide	460.199822	2.621710000000001	missing	otavapep	pluskal_iocb_peptide_Peptide01_G5_id
VWJWZGCPKPVYRD-DEOSSOPVSA-N	VWJWZGCPKPVYRD	COc1cc2c(cc1)n(C)c(C(=O)NC(C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2	COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2	AKOS016376745	AKOS016376745;5-methoxy-1-methyl-N-[rac-(1S)-1-[2-(1H-indol-3-yl)ethylcarbamoyl]-2-methyl-propyl]indole-2-carboxamide	446.231791	2.352830000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G6_id
QJHCUGOHUWKHEF-UHFFFAOYSA-N	QJHCUGOHUWKHEF	CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)n1	CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)n1	AKOS015861445	AKOS015861445;5-chloro-2-ethylsulfanyl-N-[3-methyl-1-(p-tolylmethylcarbamoyl)butyl]pyrimidine-4-carboxamide	434.154325	3.739180000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G6_id
RCJJILXARBGJOI-UHFFFAOYSA-N	RCJJILXARBGJOI	Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1	Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1	AKOS008703630	AKOS008703630;N-(1-benzyl-1H-pyrazol-5-yl)-2-[5-methyl-2-(propan-2-yl)phenoxy]propanamide;N-(2-benzylpyrazol-3-yl)-2-(2-isopropyl-5-methyl-phenoxy)propanamide	377.210327	3.762070000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G6_id
JOOYOXJOAVXLEV-UHFFFAOYSA-N	JOOYOXJOAVXLEV	O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1	O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1	2,2-diphenyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide	2,2-diphenyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide;AKOS002291302;2,2-diphenyl-N-[2-(2-phenylthiazol-4-yl)ethyl]acetamide	398.145284	4.756750000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_G6_id
RRSYAACXBJFWRS-UHFFFAOYSA-N	RRSYAACXBJFWRS	O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1cc2ccccc2cc1	O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1cc2ccccc2cc1	90427-55-7	90427-55-7;2-[(2-naphthylsulfonyl)amino]-3-phenylpropanoic acid;2-(naphthalene-2-sulfonamido)-3-phenylpropanoic acid;2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoic acid;Oprea1_036720;Oprea1_038693;SCHEMBL3310154;DTXSID50389554;RRSYAACXBJFWRS-UHFFFAOYSA-N;MFCD01873085;AKOS001111529;AKOS016051035;WAY-297031;CS-0222902;EN300-11308;SR-01000325948;2-(naphthalene-2-sulfonamido)-3-phenylpropanoicacid;SR-01000325948-1;2-[(2-naphthylsulphonyl)amino]-3-phenylpropanoic acid;Z45636832;2-(2-naphthylsulfonylamino)-3-phenyl-propanoic acid	355.087829	2.2228600000000007	negative	otavapep	pluskal_iocb_peptide_Peptide01_G6_id
ZUKXHNUNXWJAOJ-UHFFFAOYSA-N	ZUKXHNUNXWJAOJ	COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1	AKOS015861305	AKOS015861305;methyl 2-[[2-[(4-methylbenzoyl)amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoate	444.204907	3.017780000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G6_id
UDBVNEVBIKYPBL-UHFFFAOYSA-N	UDBVNEVBIKYPBL	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1	AKOS002280638	AKOS002280638;AKOS016329040;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-N-methyl-2-(4-nitrophenoxy)acetamide	445.163771	2.8682300000000014	missing	otavapep	pluskal_iocb_peptide_Peptide01_G6_id
SGPWVJGKFRCPLI-UHFFFAOYSA-N	SGPWVJGKFRCPLI	COc1c(OCc2ccccc2)ccc(C2C(C#N)=C(N)Oc3c2ccc(N)c3)c1	COc1c(OCc2ccccc2)ccc(C2C(C#N)=C(N)Oc3c2ccc(N)c3)c1	AKOS002265356	AKOS002265356;AKOS016309747;2,7-diamino-4-(4-benzyloxy-3-methoxy-phenyl)-4H-chromene-3-carbonitrile	399.158292	2.1426100000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_G6_id
FOKBJVQKHDYYOO-BZNIZROVSA-N	FOKBJVQKHDYYOO	CCC(C)C(NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O	CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O	AKOS027472133	AKOS027472133;N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]isoleucine;rac-(2S,3R)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]amino]-3-methyl-pentanoic acid	321.157623	1.0263699999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_G7_id
CWSNJEHZKFNNMU-UHFFFAOYSA-N	CWSNJEHZKFNNMU	CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1	CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1	AKOS015861327	AKOS015861327;N-[1-benzyl-2-(4-ethoxyanilino)-2-oxo-ethyl]-4-methoxy-benzamide	418.189257	2.658850000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G7_id
CKKSQZPDGZGZFD-UHFFFAOYSA-N	CKKSQZPDGZGZFD	Cc1ccccc1OCC(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	Cc1ccccc1OCC(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12	STL208084	STL208084;AKOS001910896;AKOS016329107;N-[(1H-INDOL-3-YL)(THIOPHEN-2-YL)METHYL]-N-METHYL-2-(2-METHYLPHENOXY)ACETAMIDE;N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-methylphenoxy)acetamide;N-[1H-indol-3-yl(2-thienyl)methyl]-N-methyl-2-(2-methylphenoxy)acetamide	390.140199	4.109660000000003	missing	otavapep	pluskal_iocb_peptide_Peptide01_G7_id
LXUSKDRZKJTXGK-UHFFFAOYSA-N	LXUSKDRZKJTXGK	CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1	CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1	CHEMBL1611607	CHEMBL1611607;HMS1844I17;AKOS001514418;NCGC00115589-01;D062-0237;N-{[4-(DIMETHYLAMINO)PHENYL]METHYL}-N-[(FURAN-2-YL)METHYL]-4-(2-METHYLPROPOXY)BENZAMIDE;N-[[4-(dimethylamino)phenyl]methyl]-N-(2-furylmethyl)-4-isobutoxy-benzamide	406.225643	4.215850000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_G7_id
LAYSXONAXKMGOF-IBGZPJMESA-N	LAYSXONAXKMGOF	O=C(Cc1csc(-c2cc(Br)ccc2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(Cc1csc(-c2cc(Br)ccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	SCHEMBL20255642	SCHEMBL20255642;AKOS016402477;rac-(2S)-2-[[2-[2-(3-bromophenyl)thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid	483.025225	3.490640000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G7_id
MHAKERWYUZJBFW-UHFFFAOYSA-N	MHAKERWYUZJBFW	COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12	COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12	CHEMBL295270	CHEMBL295270;SCHEMBL7532008;BDBM50058259;AKOS015861167;3-Phenyl-2-[(2-phenyl-quinoline-4-carbonyl)-amino]-propionic acid methyl ester;methyl 3-phenyl-2-[(2-phenylquinoline-4-carbonyl)amino]propanoate	410.163043	3.4980400000000014	both	otavapep	pluskal_iocb_peptide_Peptide01_G7_id
PWPDIWPYHVXCOS-UHFFFAOYSA-N	PWPDIWPYHVXCOS	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccccc2C)cc1	COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccccc2C)cc1	AKOS002281637	AKOS002281637;AKOS016329033;N-[(1H-INDOL-3-YL)(4-METHOXYPHENYL)METHYL]-N-METHYL-2-(2-METHYLPHENOXY)ACETAMIDE;N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-N-methyl-2-(2-methylphenoxy)acetamide	414.194343	3.594350000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_G7_id
CNHLONJADITFHE-UHFFFAOYSA-N	CNHLONJADITFHE	COc1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1	4-fluoro-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide	4-fluoro-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide;STL207387;AKOS002336035;AKOS016326584	388.158706	3.822540000000002	negative	otavapep	pluskal_iocb_peptide_Peptide01_G7_id
CNBUSIJNWNXLQQ-NSHDSACASA-N	CNBUSIJNWNXLQQ	CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	Boc-Tyr-OH	Boc-Tyr-OH;Boc-L-tyrosine;3978-80-1;N-Boc-L-tyrosine;N-(tert-Butoxycarbonyl)-L-tyrosine;Boc-Tyr;CHEMBL65386;(S)-2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid;MFCD00037179;(S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-HYDROXYPHENYL)PROPANOIC ACID;N-Boc-tyrosine;N-t-BOC-L-Tyrosine;Boc-D-phe(4-OH)-OH;Boc-tyrosine;BocTyrOH;L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-;Boc-(L)-tyrosine;Boc-L-Tyr;N-(tert-Butyloxycarbonyl)-L-tyrosin;BOCTyr-OH;t-butyloxycarbonyltyrosine;Boc-Tyr-OH, 98%;N-tert-butoxycarbonyltyrosine;t-butyloxycarbonyl-L-tyrosine;n-tert-butoxycarbonyl-tyrosine;SCHEMBL231981;(S)-2-tert-Butoxycarbonylamino-3-(4-hydroxy-phenyl)-propionic acid;N-tert-butoxycarbonyl-L-tyrosine;(R)-2-((TERT-BUTOXYCARBONYL)AMINO)-3-(4-HYDROXYPHENYL)PROPANOIC ACID;(S)-N-tert-butoxycarbonyltyrosine;N-tert-butoxy carbonyl-L-tyrosine;DTXSID101317235;N-tertiarybutoxycarbonyl-L-tyrosine;BDBM50043818;N-T-BUTOXYCARBONYL-L-TYROSINE;N-Tertiarybutyloxycarbonyl-L-tyrosine;STL466187;(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid;AKOS010396897;AKOS015924171;AM82310;CS-W014008;HY-W013292;N-(TERT-BUTOXYCARBONYL)TYROSINE;(TERT-BUTOXYCARBONYL)-L-TYROSINE;AC-16828;AS-12341;PD196901;B1640;N-ALPHA-T-BUTYLOXYCARBONYL-L-TYROSINE;EN300-52852;I10392;M03338;N-(tert-Butoxycarbonyl)-4-hydroxyphenylalanine #;J-300281;J-502158;Q-101769;(S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)propionic acid;(S)-2-tert-butoxycarbonylamino-3-(4-hydroxyphenyl)propionic acid;(S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)-propionic acid;B1C;rac-(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid	281.126323	1.39548	missing	otavapep	pluskal_iocb_peptide_Peptide01_G8_id
BGIUKQZUFKBODV-UHFFFAOYSA-N	BGIUKQZUFKBODV	COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1	COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1	AKOS015861867	AKOS015861867;CCG-356502;methyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoate	418.283158	3.723080000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G8_id
URCNIBOIVFOBNE-UHFFFAOYSA-N	URCNIBOIVFOBNE	Cc1cc(Nc2nc(N3CCN(Cc4cc5c(cc4)OCO5)CC3)nc3nccnc23)c(C)cc1	Cc1cc(Nc2nc(N3CCN(Cc4cc5c(cc4)OCO5)CC3)nc3nccnc23)c(C)cc1	STL411690	STL411690;AKOS015858169;2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine	469.222623	1.1719400000000009	positive	otavapep	pluskal_iocb_peptide_Peptide01_G8_id
OXAUVGQJEVPWSI-UFUCKMQHSA-N	OXAUVGQJEVPWSI	COc1c(OC)cc2c(c1)CCN(C(=O)NC(Cc1ccccc1)C(=O)O)C2c1ccccc1	COc1c(OC)cc2c(c1)CCN(C(=O)N[C@H](Cc1ccccc1)C(=O)O)C2c1ccccc1	AKOS016384395	AKOS016384395;rac-(2R)-2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-3-phenyl-propanoic acid	460.199822	2.9131400000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G8_id
KCEXMQXOFIDLNK-SFHVURJKSA-N	KCEXMQXOFIDLNK	COc1c(OC)cc(-c2nc3ccccc3c(C(=O)NC(CCSC)C(=O)O)c2)cc1	COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1	AKOS016387092	AKOS016387092;Z2327394136;(2S)-2-({[2-(3,4-DIMETHOXYPHENYL)-4-QUINOLYL]CARBONYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4-methylsulfanyl-butanoic acid	440.140593	2.06713	both	otavapep	pluskal_iocb_peptide_Peptide01_G8_id
PURBXLWUVYLVSN-UHFFFAOYSA-N	PURBXLWUVYLVSN	COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1	COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1	AKOS015861462	AKOS015861462;N-[1-[(4-methoxyphenyl)carbamoyl]-3-methylsulfanyl-propyl]-4-methyl-benzamide	372.150764	2.54138	both	otavapep	pluskal_iocb_peptide_Peptide01_G8_id
JQWHBECAJYJQKW-UHFFFAOYSA-N	JQWHBECAJYJQKW	N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1	N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1	AKOS002289502	AKOS002289502;AKOS016328343;Z1213699097;5-[(2-morpholino-2-phenyl-ethyl)amino]-2-(1-naphthylmethyl)oxazole-4-carbonitrile	438.205576	3.747810000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G8_id
MQZVQECZUWGDME-UHFFFAOYSA-N	MQZVQECZUWGDME	CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12	CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12	N-[3-(methylsulfanyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1H-indole-3-carboxamide	N-[3-(methylsulfanyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1H-indole-3-carboxamide;1081113-48-5;STK637791;AKOS005569681;N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1H-indole-3-carboxamide	365.131031	2.6827500000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_G8_id
QLDJQFPSPVIJQG-SFHVURJKSA-N	QLDJQFPSPVIJQG	CSCCC(NC(=O)c1cc2c(cc1)ccn2Cc1ccccc1)C(=O)O	CSCC[C@H](NC(=O)c1cc2c(cc1)ccn2Cc1ccccc1)C(=O)O	AKOS025146041	AKOS025146041;(2S)-2-{[(1-BENZYL-1H-INDOL-6-YL)CARBONYL]AMINO}-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanyl-butanoic acid	382.135114	3.087860000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G9_id
KKOZKXBAPIYWAT-UHFFFAOYSA-N	KKOZKXBAPIYWAT	Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1	200806-94-6	200806-94-6;2-(Toluene-4-Sulfonylamino)-Pentanedioic Acid;2-[(4-methylphenyl)sulfonylamino]pentanedioic acid;N-(p-Tolylsulphonyl)-L-glutamic acid;2-(4-methylbenzenesulfonamido)pentanedioic acid;tosylglutamic acid;n-[(4-methylphenyl)sulfonyl]glutamic acid;2HXU3N9FF3;NSC-109186;NSC400394;Tosyl-L-glutamicacid;2-(4-Methylphenylsulfonamido)pentanedioic acid;UNII-2HXU3N9FF3;CBDivE_003035;SCHEMBL697840;(2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioic acid;DTXSID901322397;EINECS 225-390-1;MFCD00427213;NSC109186;NSC164905;AKOS001569899;AKOS016193779;NSC 109186;NSC 400394;NSC-164905;NSC-400394;LS-11507;N-[(4-Methylphenyl)sulfonyl]glutaric acid;2-(4-Methylphenylsulfonamido)pentanedioicacid;FT-0675329;SR-01000390305;SR-01000390305-1;N-[(4-Methylphenyl)sulfonyl]glutamic acid (Tos-DL-Glu-OH);2-(p-tolylsulfonylamino)pentanedioic acid	301.062008	0.4286	negative	otavapep	pluskal_iocb_peptide_Peptide01_G9_id
YIJIKDDSZKLWJQ-UHFFFAOYSA-N	YIJIKDDSZKLWJQ	COc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methoxybenzamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methoxybenzamide;AKOS002335501;AKOS016326576;N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methoxy-benzamide	400.178693	3.229630000000001	negative	otavapep	pluskal_iocb_peptide_Peptide01_G9_id
GHYAKVMOHTWKDF-UHFFFAOYSA-N	GHYAKVMOHTWKDF	CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1	CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1	1219549-92-4	1219549-92-4;2-[acetyl(isobutyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide;EiM08-13096;AKOS016374276;N-[2-(1H-INDOL-3-YL)ETHYL]-4-METHYL-2-[N-(2-METHYLPROPYL)ACETAMIDO]-1,3-THIAZOLE-5-CARBOXAMIDE;2-[acetyl(isobutyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-thiazole-5-carboxamide	398.177647	2.941060000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G9_id
MBZXSYCFSXPYGM-WMZOPIPTSA-N	MBZXSYCFSXPYGM	CC(C)C1C(=O)Nc2ccccc2N1C(=O)NC(Cc1ccccc1)C(=O)O	CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	AKOS004937371	AKOS004937371;rac-(2S)-3-phenyl-2-[[rac-(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonyl]amino]propanoic acid	381.168856	2.05927	positive	otavapep	pluskal_iocb_peptide_Peptide01_G9_id
HBNABIPMJXWRSC-UHFFFAOYSA-N	HBNABIPMJXWRSC	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1	CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1	AKOS015861210	AKOS015861210;5-chloro-N-[3-methylsulfanyl-1-(p-tolylmethylcarbamoyl)propyl]-2-propylsulfanyl-pyrimidine-4-carboxamide	466.126396	3.836280000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G9_id
GMTNDPIWGBYLLN-UHFFFAOYSA-N	GMTNDPIWGBYLLN	COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(3-methylphenoxy)acetamide	N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(3-methylphenoxy)acetamide;STL207513;AKOS002334440;AKOS016326650	414.194343	3.2946500000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_G9_id
KCDCVNMIRYUPFM-HNNXBMFYSA-N	KCDCVNMIRYUPFM	COC(=O)C(CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21	COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21	AKOS016375008	AKOS016375008;methyl rac-(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-4-methylsulfanyl-butanoate	362.130028	1.7716699999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_G9_id
CIMNFTDDDQSAQG-IBGZPJMESA-N	CIMNFTDDDQSAQG	O=C(CCn1ccc2c1cccc2Br)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CCn1ccc2c1cccc2Br)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS016402461	AKOS016402461;(2S)-2-{[3-(4-BROMO-1H-INDOL-1-YL)PROPANOYL]AMINO}-3-(1H-INDOL-3-YL)PROPANOIC ACID;rac-(2S)-2-[3-(4-bromoindol-1-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid	453.068804	3.1757500000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_G10_id
KWAMQJKXYGOFSY-INIZCTEOSA-N	KWAMQJKXYGOFSY	CC(C)CC(NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O	CC(C)C[C@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O	AKOS016376068	AKOS016376068;(2S)-2-({2-[(5-HYDROXY-4-OXO-2-PHENYL-4H-CHROMEN-7-YL)OXY]ACETYL}AMINO)-4-METHYLPENTANOIC ACID;rac-(2S)-2-[[2-(5-hydroxy-4-oxo-2-phenyl-chromen-7-yl)oxyacetyl]amino]-4-methyl-pentanoic acid	425.147452	2.32653	both	otavapep	pluskal_iocb_peptide_Peptide01_G10_id
XPCRTAWYOXZUNX-FQEVSTJZSA-N	XPCRTAWYOXZUNX	CC(C)CC(NC(=O)CCCc1ccccc1)c1nc2ccccc2[nH]1	CC(C)C[C@H](NC(=O)CCCc1ccccc1)c1nc2ccccc2[nH]1	AKOS027473988	AKOS027473988;4-phenyl-N-[rac-(1S)-1-(1H-benzimidazol-2-yl)-3-methyl-butyl]butanamide	349.215412	4.251360000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G10_id
RMUMJDYCRHXCMP-FQEVSTJZSA-N	RMUMJDYCRHXCMP	Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)NC(CC(C)C)C(=O)NCCCC(=O)O	Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O	EiM07-17383	EiM07-17383;STL461069;AKOS016390389;4-[(N-{[(4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetyl}-L-leucyl)amino]butanoic acid;4-{4-METHYL-2-[2-({4-METHYL-6-OXO-6H,7H,8H,9H,10H-CYCLOHEXA[C]CHROMEN-3-YL}OXY)ACETAMIDO]PENTANAMIDO}BUTANOIC ACID;4-[[rac-(2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid	486.236601	2.71585	both	otavapep	pluskal_iocb_peptide_Peptide01_G10_id
NHVRNNZJIYRAGJ-UHFFFAOYSA-N	NHVRNNZJIYRAGJ	O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1	O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1	N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-phenylacetamide	N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-phenylacetamide;900876-67-7;STK709411;AKOS005531121;N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-phenyl-acetamide	341.152812	3.418650000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G10_id
MDNYWYNEAFPQAP-FQEVSTJZSA-N	MDNYWYNEAFPQAP	CC(C)c1ccc(-c2nc(CC(=O)NC(Cc3ccccc3)C(=O)O)cs2)cc1	CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1	SCHEMBL20255542	SCHEMBL20255542;BDBM513006;US11091451, Compound I-56;AKOS016376779;N-({2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetyl)-L-phenylalanine;rac-(2S)-2-[[2-[2-(4-isopropylphenyl)thiazol-4-yl]acetyl]amino]-3-phenyl-propanoic acid	408.150764	3.7439500000000026	both	otavapep	pluskal_iocb_peptide_Peptide01_G10_id
UNSNHLHMJSQMSO-QFIPXVFZSA-N	UNSNHLHMJSQMSO	CC(C)c1ccc(-c2nc(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1	CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1	SCHEMBL20255603	SCHEMBL20255603;AKOS016376778;N-({2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetyl)-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-isopropylphenyl)thiazol-4-yl]acetyl]amino]propanoic acid	447.161663	3.7968300000000017	both	otavapep	pluskal_iocb_peptide_Peptide01_G10_id
PICQEJDBZKDWOD-AWEZNQCLSA-N	PICQEJDBZKDWOD	O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1	O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1	(S)-3-phenyl-2-(phenylsulfonamido)propanoic acid	(S)-3-phenyl-2-(phenylsulfonamido)propanoic acid;40279-95-6;starbld0020019;2-BENZENESULFONAMIDO-3-PHENYLPROPANOIC ACID;Oprea1_032481;Oprea1_212353;SCHEMBL697592;(2S)-2-(benzenesulfonamido)-3-phenylpropanoic acid;PICQEJDBZKDWOD-AWEZNQCLSA-N;N-(benzenesulfonyl)-l-phenylalanine;Nalpha-benzenesulfonyl-L-phenylalanine;AKOS010373925;SR-01000480151;SR-01000480151-1;rac-(2S)-2-(benzenesulfonamido)-3-phenyl-propanoic acid	305.072179	1.49808	negative	otavapep	pluskal_iocb_peptide_Peptide01_G10_id
RUYHOQSAHIXKLV-IBGZPJMESA-N	RUYHOQSAHIXKLV	COc1ccccc1-c1nc(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cs1	COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cs1	SCHEMBL20255646	SCHEMBL20255646;AKOS016386082;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(2-methoxyphenyl)thiazol-4-yl]acetyl]amino]propanoic acid	435.125277	2.274329999999999	positive	otavapep	pluskal_iocb_peptide_Peptide01_G11_id
GXFLWIWAJYBOEM-UHFFFAOYSA-N	GXFLWIWAJYBOEM	CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O	CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O	N-(1H-indol-2-ylcarbonyl)norleucine	N-(1H-indol-2-ylcarbonyl)norleucine;1452575-02-8;2-(1H-indole-2-carbonylamino)hexanoic acid;2-[(1H-indol-2-yl)formamido]hexanoic acid;MFCD09790019;norleucine, N-(1H-indol-2-ylcarbonyl)-;DTXSID801283118;CIC57502;STK619523;AKOS005175215;SB49366;NS-04452;2-(1h-Indole-2-carboxamido)hexanoic acid;CS-0297392;EN300-302785	274.131742	2.05797	both	otavapep	pluskal_iocb_peptide_Peptide01_G11_id
JTPWJULERQEDGX-HXUWFJFHSA-N	JTPWJULERQEDGX	COc1cc2c(cc1)c(C)c(CC(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2	COc1cc2c(cc1)c(C)c(CC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2	AKOS016378981	AKOS016378981;3-(1H-INDOL-3-YL)-2-[2-(7-METHOXY-4-METHYL-2-OXO-2H-CHROMEN-3-YL)ACETAMIDO]PROPANOIC ACID;rac-(2R)-3-(1H-indol-3-yl)-2-[[2-(7-methoxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]propanoic acid	434.147786	2.36243	both	otavapep	pluskal_iocb_peptide_Peptide01_G11_id
ZEOGSPDUAUVMRW-INIZCTEOSA-N	ZEOGSPDUAUVMRW	COc1c(OC)c(OC)c2[nH]c(C(=O)NC(C(=O)O)c3ccccc3)cc2c1	COc1c(OC)c(OC)c2[nH]c(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2c1	AKOS016383173	AKOS016383173;(2S)-phenyl[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]acetic acid;rac-(2S)-2-phenyl-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]acetic acid	384.132136	0.8243300000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_G11_id
VYQAKIDQFZSXMM-UHFFFAOYSA-N	VYQAKIDQFZSXMM	Cc1c(C)c(C(=O)NCCc2c[nH]c3ccccc23)c(-n2cnnn2)s1	Cc1c(C)c(C(=O)NCCc2c[nH]c3ccccc23)c(-n2cnnn2)s1	N-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxamide	N-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxamide;1190298-60-2;EiM08-10137;AKOS005666022;N-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide	366.12628	1.95717	positive	otavapep	pluskal_iocb_peptide_Peptide01_G11_id
RNQGLADNZZASLE-GOSISDBHSA-N	RNQGLADNZZASLE	Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)NC(Cc3ccccc3)C(=O)O)c12	Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N[C@H](Cc3ccccc3)C(=O)O)c12	AKOS016377406	AKOS016377406;3-PHENYL-2-[2-({4,8,8-TRIMETHYL-2-OXO-2H,8H,9H,10H-PYRANO[2,3-H]CHROMEN-5-YL}OXY)ACETAMIDO]PROPANOIC ACID;rac-(2R)-3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid	465.178752	2.7784400000000007	both	otavapep	pluskal_iocb_peptide_Peptide01_G11_id
KREJLXSJRYRZGN-HNNXBMFYSA-N	KREJLXSJRYRZGN	COC(=O)C(CCSC)NC(=O)c1cc(-n2cccc2)ccc1	COC(=O)[C@H](CCSC)NC(=O)c1cc(-n2cccc2)ccc1	AKOS016382710	AKOS016382710;METHYL 4-(METHYLSULFANYL)-2-{[3-(1H-PYRROL-1-YL)PHENYL]FORMAMIDO}BUTANOATE;methyl rac-(2S)-4-methylsulfanyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoate	332.119463	2.25708	positive	otavapep	pluskal_iocb_peptide_Peptide01_G11_id
HODLLTGRJQPTLU-IJHRGXPZSA-N	HODLLTGRJQPTLU	O=C(NC1CCCc2c1[nH]c1ccccc21)C(c1ccccc1)n1cnnn1	O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1	AKOS027471857	AKOS027471857;rac-(2S)-2-phenyl-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-(tetrazol-1-yl)acetamide	372.169859	2.3450500000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_G11_id
PNLACOFCRVYEKU-CYBMUJFWSA-N	PNLACOFCRVYEKU	NC(=O)NCCCC(NC(=O)CCn1ccc2c(Br)cccc21)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)CCn1ccc2c(Br)cccc21)C(=O)O	EiM08-12025	EiM08-12025;AKOS016397972;rac-(2R)-2-[3-(4-bromoindol-1-yl)propanoylamino]-5-ureido-pentanoic acid	424.074617	1.3833799999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_G12_id
NHPPCDZCRMDZNC-LGTGAQBVSA-N	NHPPCDZCRMDZNC	Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2	Cc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2	AKOS004938105	AKOS004938105;(2R)-3-(1H-indol-3-yl)-2-(2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)propanamido)propanoic acid;rac-(2S)-3-(1H-indol-3-yl)-2-[2-(4-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]propanoic acid	434.147786	2.6333400000000005	both	otavapep	pluskal_iocb_peptide_Peptide01_G12_id
VCAJRRWBUFNICO-MUWHJKNJSA-N	VCAJRRWBUFNICO	CCC(C)C(NC(=O)c1c(C)nc(C)s1)C(=O)O	CC[C@@H](C)[C@H](NC(=O)c1c(C)nc(C)s1)C(=O)O	AKOS016387017	AKOS016387017;rac-(2S,3R)-2-[(2,4-dimethylthiazole-5-carbonyl)amino]-3-methyl-pentanoic acid	270.103813	1.82491	both	otavapep	pluskal_iocb_peptide_Peptide01_G12_id
ALYKQAJYQFMCTF-FQEVSTJZSA-N	ALYKQAJYQFMCTF	O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1	O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1	AKOS016402569	AKOS016402569;(2S)-2-({[4-(1H-INDOL-2-YLCARBONYL)PIPERAZINO]CARBONYL}AMINO)-3-PHENYLPROPANOIC ACID;rac-(2S)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-phenyl-propanoic acid	420.179755	1.7933599999999996	negative	otavapep	pluskal_iocb_peptide_Peptide01_G12_id
ZXJCRQNIAHUJLI-UHFFFAOYSA-N	ZXJCRQNIAHUJLI	CC(C)CCCC(C)NC(=O)C1(n2cnnn2)CCCCC1	CC(C)CCCC(C)NC(=O)C1(n2cnnn2)CCCCC1	N-(6-methylheptan-2-yl)-1-(1H-tetrazol-1-yl)cyclohexanecarboxamide	N-(6-methylheptan-2-yl)-1-(1H-tetrazol-1-yl)cyclohexanecarboxamide;1232793-07-5;AKOS005671840;N-(6-METHYLHEPTAN-2-YL)-1-(1H-1,2,3,4-TETRAZOL-1-YL)CYCLOHEXANE-1-CARBOXAMIDE;N-(1,5-dimethylhexyl)-1-(tetrazol-1-yl)cyclohexanecarboxamide	307.237211	2.663500000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_G12_id
CUAQFXVLDHTMTG-HSZRJFAPSA-N	CUAQFXVLDHTMTG	Cc1c(C)c2cc3c(cc2o1)oc(=O)c(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c3C	Cc1c(C)c2cc3c(cc2o1)oc(=O)c(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c3C	STL463419	STL463419;AKOS016390644;N-[3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]-D-tryptophan;3-(1H-INDOL-3-YL)-2-(3-{2,3,5-TRIMETHYL-7-OXO-7H-FURO[3,2-G]CHROMEN-6-YL}PROPANAMIDO)PROPANOIC ACID;rac-(2R)-3-(1H-indol-3-yl)-2-[3-(2,3,5-trimethyl-7-oxo-furo[3,2-g]chromen-6-yl)propanoylamino]propanoic acid	486.179087	4.031540000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G12_id
UJWGRDPNNZJTGL-UHFFFAOYSA-N	UJWGRDPNNZJTGL	O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1	AKOS025257707	AKOS025257707;N-[6-[[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]amino]-6-oxo-hexyl]pyrazine-2-carboxamide	456.227374	3.1507500000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_G12_id
XQROBEBGAIZDJV-UHFFFAOYSA-N	XQROBEBGAIZDJV	CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2	CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2	EiM08-30854	EiM08-30854;AKOS016355396;2'-ISOBUTYL-1'-OXO-{N}-(2-PHENYLETHYL)-1',4'-DIHYDRO-2'{H}-SPIRO[CYCLOHEXANE-1,3'-ISOQUINOLINE]-4'-CARBOXAMIDE;2-isobutyl-1-oxo-N-(2-phenylethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide	418.262028	4.779670000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_G12_id
ZTYPJSDXXMPVDI-QFIPXVFZSA-N	ZTYPJSDXXMPVDI	CC(C)CC(C(=O)NCCc1c[nH]c2ccccc12)N1Cc2ccccc2C1=O	CC(C)C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)N1Cc2ccccc2C1=O	AKOS016375997	AKOS016375997;rac-(2S)-N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(1-oxoisoindolin-2-yl)pentanamide	389.210327	3.304750000000002	missing	otavapep	pluskal_iocb_peptide_Peptide01_G13_id
RWZXZEONEOKXQS-NRFANRHFSA-N	RWZXZEONEOKXQS	CC(C)C(NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1	CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1	AKOS027472374	AKOS027472374;N-[(1S)-1-(1H-13-BENZODIAZOL-2-YL)-2-METHYLPROPYL]-2-(1-METHYL-1H-INDOL-3-YL)ACETAMIDE;2-(1-methylindol-3-yl)-N-[rac-(1S)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]acetamide	360.195011	3.144340000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G13_id
XFOGKMRWKRGZHQ-UHFFFAOYSA-N	XFOGKMRWKRGZHQ	O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1	O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1	N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide	N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide;STL476974;AKOS027473187;N-[1H-1,3-BENZIMIDAZOL-2-YL(PHENYL)METHYL]-2-[2-(1H-PYRROL-1-YL)-1,3-THIAZOL-4-YL]ACETAMIDE;N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-(2-pyrrol-1-ylthiazol-4-yl)acetamide	413.131031	3.4758400000000016	both	otavapep	pluskal_iocb_peptide_Peptide01_G13_id
ACLRKOPAEXVBEP-XADRRFQNSA-N	ACLRKOPAEXVBEP	COc1c(OC)cc2c(c1)CCN(C(=O)NC(Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1	COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1	AKOS005533383	AKOS005533383;956957-06-5;N-{[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}-L-phenylalanine;(2S)-2-({[1-(4-FLUOROPHENYL)-6,7-DIMETHOXY-3,4-DIHYDRO-2(1H)-ISOQUINOLINYL]CARBONYL}AMINO)-3-PHENYLPROPANOIC ACID;(2S)-2-[[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-phenylpropanoic acid;rac-(2S)-2-[[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-phenyl-propanoic acid	478.1904	3.0522400000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G13_id
FGLXWVGOHOGSIZ-INIZCTEOSA-N	FGLXWVGOHOGSIZ	COc1c(OC)cc2c(=O)nc(CSCC(=O)NC(C(=O)O)C(C)C)[nH]c2c1	COc1c(OC)cc2c(=O)nc(CSCC(=O)N[C@H](C(=O)O)C(C)C)[nH]c2c1	rac-(2S)-2-[[2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-butanoic acid	rac-(2S)-2-[[2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-butanoic acid	409.130756	0.8908399999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_G13_id
KESQPGRJHFLFKC-UHFFFAOYSA-N	KESQPGRJHFLFKC	CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c2ccccc2c1=O	CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c2ccccc2c1=O	1436004-30-6	1436004-30-6;N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetamide;EiM08-29920;AKOS022099194;N-[2-(5-CHLORO-1H-INDOL-3-YL)ETHYL]-2-(3-ISOBUTYL-4-OXO-3,4-DIHYDRO-1-PHTHALAZINYL)ACETAMIDE;N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(3-isobutyl-4-oxo-phthalazin-1-yl)acetamide	436.166604	4.022230000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G13_id
VOHDYHGAMIMRFR-UHFFFAOYSA-N	VOHDYHGAMIMRFR	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1	COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1	AKOS016382149	AKOS016382149;methyl 2-[[1-(4-fluorophenyl)-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate	423.159434	1.6966599999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_G13_id
GTROEMKBKCNALC-QHCPKHFHSA-N	GTROEMKBKCNALC	COc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1	COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1	AKOS005533501	AKOS005533501;tert-butyl 4-[[rac-(1S)-1-benzyl-2-[(4-methoxyphenyl)methylamino]-2-oxo-ethyl]carbamoyl]piperazine-1-carboxylate	496.26857	2.61317	both	otavapep	pluskal_iocb_peptide_Peptide01_G13_id
VFATYZYACIYOAV-KRWDZBQOSA-N	VFATYZYACIYOAV	COC(=O)C(Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C(C)C)c1	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C(C)C)c1	EiM08-20111	EiM08-20111;AKOS016389564;METHYL 2-{[3-METHYL-6-(PROPAN-2-YL)-[1,2]OXAZOLO[5,4-B]PYRIDIN-4-YL]FORMAMIDO}-3-PHENYLPROPANOATE;methyl rac-(2S)-2-[(6-isopropyl-3-methyl-isoxazolo[5,4-b]pyridine-4-carbonyl)amino]-3-phenyl-propanoate	381.168856	2.5214600000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G14_id
HERQPUAQEPHWHT-INIZCTEOSA-N	HERQPUAQEPHWHT	CC(C)C(NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O	CC(C)[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O	AKOS027472140	AKOS027472140;N-[(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)acetyl]-L-valine;rac-(2S)-2-[[2-(2,2-dimethylchroman-6-yl)acetyl]amino]-3-methyl-butanoic acid	319.178358	1.98627	both	otavapep	pluskal_iocb_peptide_Peptide01_G14_id
AYMLQYFMYHISQO-QMMMGPOBSA-N	AYMLQYFMYHISQO	CC(C)(C)OC(=O)NC(Cc1cnc[nH]1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	Boc-His-OH	Boc-His-OH;17791-52-5;N-Boc-L-Histidine;Boc-L-Histidine;Boc-His;tert-Butyloxycarbonyl-L-histidine;L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-;Nalpha-(tert-Butoxycarbonyl)-L-histidine;N-tert-Butyloxycarbonyl-L-histidine;N-(tert-Butoxycarbonyl)-L-histidine;MFCD00065576;EINECS 241-768-9;NSC 334942;(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-imidazol-5-yl)propanoic acid;(S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(1H-IMIDAZOL-4-YL)PROPANOIC ACID;Nalpha-boc-L-histidine;BOC-L-HIS-OH;Na-Boc-L-histidine;(TERT-BUTOXYCARBONYL)-L-HISTIDINE;Boc-His-OH, 99%;N.alpha.-boc-L-histidine;N-t-butoxycarbonylhistidine;(L)-BOC-L-His-OH;N-[(1,1-dimethylethoxy)carbonyl]-L-histidine;(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;SCHEMBL214302;N-.alpha.-t-Boc-L-histidine;N-t-butoxycarbonyl-L-histidine;CHEMBL1222274;DTXSID80170396;N-t-Butoxycarbonyl-(L)-histidine;AMY22586;(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanoic acid;AKOS015892670;AKOS015924146;AKOS016002035;CS-W008134;HY-W008134;N-(tert-Butoxycarbonyl)histidine, (L)-;AC-19270;AS-12137;Boc-His-OH, puriss., >=99.0% (T);B1634;N-.alpha.-(tert-Butoxycarbonyl)-L-histidine;EN300-267448;Q-101819;N-alpha-t-Butyloxycarbonyl-L-histidine (Boc-L-His-OH);2-[(tert-butoxy)carbonylamino]-3-imidazol-5-ylpropanoic acid;rac-(2S)-2-(tert-butoxycarbonylamino)-3-(1H-imidazol-4-yl)propanoic acid	255.121906	0.8753899999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_G14_id
OUZKUHHWDUTECJ-UHFFFAOYSA-N	OUZKUHHWDUTECJ	Cc1c(C)c(-n2cnnn2)c(C(=O)NCCc2c[nH]c3ccccc23)cc1	Cc1c(C)c(-n2cnnn2)c(C(=O)NCCc2c[nH]c3ccccc23)cc1	N-(2-(1H-indol-3-yl)ethyl)-3,4-dimethyl-2-(1H-tetrazol-1-yl)benzamide	N-(2-(1H-indol-3-yl)ethyl)-3,4-dimethyl-2-(1H-tetrazol-1-yl)benzamide;1232807-17-8;AKOS005660630;N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide	360.169859	1.8956699999999995	missing	otavapep	pluskal_iocb_peptide_Peptide01_G14_id
CPHKSXYZLCNIDB-UHFFFAOYSA-N	CPHKSXYZLCNIDB	COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2	COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2	1212467-92-9	1212467-92-9;N-[2-(1H-indol-3-yl)ethyl]-2'-(2-methoxyethyl)-1'-oxo-1',4'-dihydro-2'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide;EiM08-07209;AKOS005710977;AKOS023432438;NCGC00423458-01;N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide	445.236542	3.432850000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G14_id
ONQQHCJAXBGEMN-KRWDZBQOSA-N	ONQQHCJAXBGEMN	COc1cc2c(cc1)n(CC(=O)NC(Cc1ccccc1)C(=O)O)cc2	COc1cc2c(cc1)n(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2	AKOS004938825	AKOS004938825;rac-(2S)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]-3-phenyl-propanoic acid	352.142307	1.5164599999999997	both	otavapep	pluskal_iocb_peptide_Peptide01_G14_id
MSSBDBFFFOEGKG-HSZRJFAPSA-N	MSSBDBFFFOEGKG	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(O)c2CNC(Cc1ccccc1)C(=O)O	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(O)c2CN[C@H](Cc1ccccc1)C(=O)O	rac-(2R)-2-[(3-benzyl-7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methylamino]-3-phenyl-propanoic acid	rac-(2R)-2-[(3-benzyl-7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methylamino]-3-phenyl-propanoic acid	443.173273	3.9188300000000016	missing	otavapep	pluskal_iocb_peptide_Peptide01_G14_id
JBSAHLLBOITWJW-UHFFFAOYSA-N	JBSAHLLBOITWJW	CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCC2	CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCC2	EiM08-30860	EiM08-30860;AKOS016375718;2-isobutyl-1-oxo-N-(2-phenylethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide	404.246378	4.389570000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_G14_id
PQJUQBZABSMIKR-UHFFFAOYSA-N	PQJUQBZABSMIKR	O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12	O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12	1111434-87-7	1111434-87-7;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylquinoline-4-carboxamide;N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide;AKOS004995907;BRD-K24141140-001-01-8;N-[2-(1H-indol-3-yl)ethyl]-2-(2-pyridyl)quinoline-4-carboxamide	392.163711	3.404320000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G15_id
YWWMHPNJCQPEAI-UHFFFAOYSA-N	YWWMHPNJCQPEAI	COc1noc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)c1	COc1noc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)c1	N-[2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide	N-[2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide;1401605-47-7;EiM08-27894;AKOS022115847;N-[2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methoxyisoxazol-5-yl)propanamide	407.16452	3.1295400000000013	both	otavapep	pluskal_iocb_peptide_Peptide01_G15_id
XYXYXSKSTZAEJW-VIFPVBQESA-N	XYXYXSKSTZAEJW	O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)O	O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O	1152-61-0	1152-61-0;Z-Asp-OH;N-Carbobenzyloxy-L-aspartic acid;Cbz-Asp-OH;N-Carbobenzoxy-L-aspartic acid;Z-L-aspartic acid;N-[(benzyloxy)carbonyl]-L-aspartic acid;N-(Benzyloxycarbonyl)aspartic acid;Carbobenzoxy-L-aspartic acid;N-Benzyloxycarbonylaspartic acid;L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-;(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid;N-Cbz-L-aspartic Acid;N-Benzyloxycarbonyl-L-aspartic acid;Aspartic acid, N-carboxy-, N-benzyl ester, L-;Aspartic acid, N-(benzyloxy)carbonyl-;DTXSID9027368;L-Aspartic acid, N-((phenylmethoxy)carbonyl)-;56P9JC41T2;N-(Benzyloxycarbonyl)-L-aspartic acid;C12H13NO6;(S)-2-(Benzyloxycarbonylamino)Succinic Acid;(S)-2-(((Benzyloxy)carbonyl)amino)succinic acid;MFCD00002719;N-Z-L-aspartic acid;Z-L-Asp-OH;Na-CBZ-L-aspaitic acid;BENZYLOXYCARBONYL-L-ASPARTIC ACID;NSC-9972;UNII-56P9JC41T2;NSC-88479;Aspartic acid, N-[(phenylmethoxy)carbonyl]-;NSC 9972;NX6;Cbz-L-Asp;EINECS 214-568-4;Z-Asp;(2S)-2-{[(benzyloxy)carbonyl]amino}butanedioic acid;NSC 88479;N-CBZ aspartic acid;Z-ASPARTIC ACID;SCHEMBL613386;N-Z-L-aspartic acid, 99%;DTXCID307368;CHEMBL1222275;BDBM36137;N-benzyloxycarbonyl aspartic acid;N-benzyloxycarbonyl-L aspartic acid;Tox21_200211;((Benzyloxy)carbonyl)-L-aspartic acid;AKOS015888161;AM81591;CS-W012419;HY-W011703;NCGC00248564-01;NCGC00257765-01;AC-12399;AC-26239;AS-12749;J80.205K;CAS-1152-61-0;N-[(phenylmethoxy)carbonyl]-L-Asparticacid;D77735;EN300-149915;M03043;N-ALPHA-BENZYLOXYCARBONYL-L-ASPARTIC ACID;A803398;J-300061;N-((PHENYLMETHOXY)CARBONYL)-L-ASPARTIC ACID;Q-101786;Q27261416;(S)-2-(((BENZYLOXY)CARBONYL)AMINO)BUTANEDIOIC ACID;(2S)-2-(benzyloxycarbonylamino)butanedioic acid	267.074287	0.78599	negative	otavapep	pluskal_iocb_peptide_Peptide01_G15_id
DQHVFHRZBSQXOZ-UGNFMNBCSA-N	DQHVFHRZBSQXOZ	CCC(C)C(NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OC	CCC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OC	C25H31F2N3O3	C25H31F2N3O3;1014064-96-0;AKOS005533609;METHYL (2S,3R)-2-[({4-[BIS(4-FLUOROPHENYL)METHYL]PIPERAZINO}CARBONYL)AMINO]-3-METHYLPENTANOATE;methyl rac-(2S)-2-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]-3-methyl-pentanoate	459.233348	3.859680000000004	positive	otavapep	pluskal_iocb_peptide_Peptide01_G15_id
NADMPAFNMBXORS-UHFFFAOYSA-N	NADMPAFNMBXORS	O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccccc1)c1c[nH]c2ccccc12	AKOS027473166	AKOS027473166;AKOS037499744;3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]propanamide;3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(1H-indol-3-yl)-2-phenyl-ethyl]propanamide	466.200491	2.973740000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G15_id
GUPBCRGHPPDZGV-NNJIEVJOSA-N	GUPBCRGHPPDZGV	O=C(Nc1nccs1)C(Cc1ccccc1)NC(=O)C1COc2ccccc2O1	O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1	AKOS016400212	AKOS016400212;2-[(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)FORMAMIDO]-3-PHENYL-N-(1,3-THIAZOL-2-YL)PROPANAMIDE;N-[rac-(1R)-1-benzyl-2-oxo-2-(thiazol-2-ylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide	409.109627	1.2889599999999992	both	otavapep	pluskal_iocb_peptide_Peptide01_G15_id
LNTCMUQRCOMGGU-UHFFFAOYSA-N	LNTCMUQRCOMGGU	Cn1c(=O)n(C)c2c1ccc(S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2	Cn1c(=O)n(C)c2c1ccc(S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2	AKOS016382240	AKOS016382240;2-[(1,3-dimethyl-2-oxo-benzimidazol-5-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid	428.115441	1.2128299999999994	both	otavapep	pluskal_iocb_peptide_Peptide01_G15_id
NYVNTMSXKLAYRO-INIZCTEOSA-N	NYVNTMSXKLAYRO	O=C(CCn1c(=O)sc2ccccc21)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CCn1c(=O)sc2ccccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	AKOS027472528	AKOS027472528;rac-(2S)-3-(1H-indol-3-yl)-2-[3-(2-oxo-1,3-benzothiazol-3-yl)propanoylamino]propanoic acid	409.109627	2.73484	both	otavapep	pluskal_iocb_peptide_Peptide01_G15_id
MDGSLYWHCJHBAA-INIZCTEOSA-N	MDGSLYWHCJHBAA	O=C(NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1	O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1	Oprea1_750453	Oprea1_750453;AKOS016402585;2-[(1H-INDOL-2-YL)FORMAMIDO]-3-PHENYLPROPANOIC ACID;rac-(2S)-2-(1H-indole-2-carbonylamino)-3-phenyl-propanoic acid	308.116092	2.0557600000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G16_id
SCTLSVQJTFHTHP-UHFFFAOYSA-N	SCTLSVQJTFHTHP	Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21	Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21	878063-20-8	878063-20-8;2-((1-methyl-4-(phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)ethanol;2-{[1-methyl-4-(phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino}ethanol;STK643338;AKOS002311154;CCG-170382;F2031-0023;2-((1-methyl-4-(phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)ethan-1-ol;2-[(4-anilino-1-methyl-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethanol	284.138559	-0.0591500000000003	positive	otavapep	pluskal_iocb_peptide_Peptide01_G16_id
STIUCRPIPHGCTG-YDNXMHBPSA-N	STIUCRPIPHGCTG	COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)NC(CCSC)C(=O)O)cc1	COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CCSC)C(=O)O)cc1	AKOS016387080	AKOS016387080;956935-88-9;N-{[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}-L-methionine;(2S)-2-({[6,7-DIMETHOXY-1-(4-METHOXYPHENYL)-3,4-DIHYDRO-2(1H)-ISOQUINOLINYL]CARBONYL}AMINO)-4-(METHYLSULFANYL)BUTANOIC ACID;(2S)-2-[[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;rac-(2S)-2-[[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylsulfanyl-butanoic acid	474.182458	2.02444	both	otavapep	pluskal_iocb_peptide_Peptide01_G16_id
XZWXSOOCPGIRQF-CVMIBEPCSA-N	XZWXSOOCPGIRQF	Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)NC(Cc1ccccc1)C(=O)O)cc2	Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2	EiM07-17047	EiM07-17047;AKOS004937384;(2S)-3-PHENYL-2-({2-[(3,4,8-TRIMETHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPANOYL}AMINO)PROPANOIC ACID;rac-(2S)-3-phenyl-2-[2-(3,4,8-trimethyl-2-oxo-chromen-7-yl)oxypropanoylamino]propanoic acid	423.168188	3.087880000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G16_id
HUDKRXBQDHWXBQ-UHFFFAOYSA-N	HUDKRXBQDHWXBQ	COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1	COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1	AKOS001910285	AKOS001910285;6-(4-benzylpiperazin-1-yl)-N-(4-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;6-(4-benzylpiperazin-1-yl)-N-(4-methoxyphenyl)-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine	429.227708	1.35033	positive	otavapep	pluskal_iocb_peptide_Peptide01_G16_id
IPXWPUAVXDMELA-SFHVURJKSA-N	IPXWPUAVXDMELA	CS(=O)(=O)Nc1ccc(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1	CS(=O)(=O)Nc1ccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	AKOS027472533	AKOS027472533;(2S)-3-(1H-INDOL-3-YL)-2-[(2-{4-[(METHYLSULFONYL)AMINO]PHENYL}ACETYL)AMINO]PROPANOIC ACID;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-[4-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid	415.120192	0.9755500000000008	both	otavapep	pluskal_iocb_peptide_Peptide01_G16_id
SHMHJTVSNICKHD-CABZTGNLSA-N	SHMHJTVSNICKHD	CSCCC(NC(=O)C(C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	EiM07-17664	EiM07-17664;AKOS016386937;AKOS037496678;2-[2-(2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)PROPANAMIDO]-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-4-methylsulfanyl-2-[[rac-(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]butanoic acid	365.104542	1.94466	both	otavapep	pluskal_iocb_peptide_Peptide01_G16_id
PDLOQNDEGQUXEQ-UHFFFAOYSA-N	PDLOQNDEGQUXEQ	c1ccc(CN2CCN(c3nc4nccnc4c(N4CCOCC4)n3)CC2)cc1	c1ccc(CN2CCN(c3nc4nccnc4c(N4CCOCC4)n3)CC2)cc1	2-(4-benzylpiperazin-1-yl)-4-(morpholin-4-yl)pteridine	2-(4-benzylpiperazin-1-yl)-4-(morpholin-4-yl)pteridine;1144452-14-1;AKOS002337547;CCG-313825;Z1013750856;4-[2-(4-benzylpiperazin-1-yl)pteridin-4-yl]morpholine	391.212058	0.334250000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_G16_id
RUECZFXGDRDGQX-ZDUSSCGKSA-N	RUECZFXGDRDGQX	CCCc1cc(=O)oc2c1ccc(OCC(=O)NC(CC(=O)O)C(=O)O)c2C	CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C	EiM07-16913	EiM07-16913;AKOS004937246;2-({2-[(8-METHYL-2-OXO-4-PROPYL-2H-CHROMEN-7-YL)OXY]ACETYL}AMINO)SUCCINIC ACID;rac-(2S)-2-[[2-(8-methyl-2-oxo-4-propyl-chromen-7-yl)oxyacetyl]amino]butanedioic acid	391.126717	1.3764599999999998	both	otavapep	pluskal_iocb_peptide_Peptide01_G17_id
DGCSYLIWTOPBBP-XIKOKIGWSA-N	DGCSYLIWTOPBBP	CCCCc1cc(=O)oc2c1ccc(O)c2CNC(C(=O)O)C(C)CC	CCCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](C(=O)O)[C@H](C)CC	AKOS016387022	AKOS016387022;(2S,3R)-2-{[(4-butyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid;rac-(2S,3R)-2-[(4-butyl-7-hydroxy-2-oxo-chromen-8-yl)methylamino]-3-methyl-pentanoic acid	361.188923	3.329740000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_G17_id
IZUWCUNNBXAGNC-UHFFFAOYSA-N	IZUWCUNNBXAGNC	Cc1c([N+](=O)[O-])c(N2CCOCC2)nc(N2CCN(Cc3ccccc3)CC2)n1	Cc1c([N+](=O)[O-])c(N2CCOCC2)nc(N2CCN(Cc3ccccc3)CC2)n1	4-[2-(4-benzylpiperazin-1-yl)-6-methyl-5-nitropyrimidin-4-yl]morpholine	4-[2-(4-benzylpiperazin-1-yl)-6-methyl-5-nitropyrimidin-4-yl]morpholine;1211771-92-4;4-(2-(4-benzylpiperazin-1-yl)-6-methyl-5-nitropyrimidin-4-yl)morpholine;F5736-0182;AKOS024255425;CCG-312786;VU0519335-1;SR-01000924492;SR-01000924492-1;4-[2-(4-benzylpiperazin-1-yl)-6-methyl-5-nitro-pyrimidin-4-yl]morpholine	398.206639	0.6007700000000011	positive	otavapep	pluskal_iocb_peptide_Peptide01_G17_id
XICDHUKYRLTMOC-UHFFFAOYSA-N	XICDHUKYRLTMOC	COc1c(OC)cc(-c2cnc(N)nc2-c2c(O)cc(OCc3ccccc3)cc2)cc1	COc1c(OC)cc(-c2cnc(N)nc2-c2c(O)cc(OCc3ccccc3)cc2)cc1	850230-34-1	850230-34-1;2-(2-amino-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl)-5-(benzyloxy)phenol;2-[2-amino-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-(benzyloxy)phenol;2-[2-amino-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-phenylmethoxyphenol;AKOS002226552;VU0616842-1;F3385-1402;2-[2-amino-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-benzyloxy-phenol	429.168856	1.6496	positive	otavapep	pluskal_iocb_peptide_Peptide01_G17_id
KZSXEVWCVFPLEU-RUINGEJQSA-N	KZSXEVWCVFPLEU	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(CC(C)C)C(=O)O)c2	CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c2	AKOS004937569	AKOS004937569;(2S)-4-methyl-2-(2-((2-oxo-4-propyl-2H-chromen-7-yl)oxy)propanamido)pentanoic acid;4-METHYL-2-{2-[(2-OXO-4-PROPYL-2H-CHROMEN-7-YL)OXY]PROPANAMIDO}PENTANOIC ACID;rac-(2S)-4-methyl-2-[2-(2-oxo-4-propyl-chromen-7-yl)oxypropanoylamino]pentanoic acid	389.183838	3.082650000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G17_id
KAIVNLFDYZIECY-CYBMUJFWSA-N	KAIVNLFDYZIECY	CC(C)C(CO)NC(=O)c1cc(-c2ccncc2)n[nH]1	CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccncc2)n[nH]1	AKOS027474949	AKOS027474949;5-(4-pyridyl)-N-[rac-(1S)-1-(hydroxymethyl)-2-methyl-propyl]-1H-pyrazole-3-carboxamide	274.142976	0.7836699999999999	both	otavapep	pluskal_iocb_peptide_Peptide01_G17_id
IQVVGRBSBOLZLC-NRFANRHFSA-N	IQVVGRBSBOLZLC	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)NC(CC(C)C)C(=O)O)c2C	Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)c2C	AKOS016355433	AKOS016355433;(S)-2-(2-((3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)-4-methylpentanoic acid;2-{2-[(3-BENZYL-4,8-DIMETHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}-4-METHYLPENTANOIC ACID;rac-(2S)-2-[[2-(3-benzyl-4,8-dimethyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-4-methyl-pentanoic acid	451.199488	3.785160000000003	both	otavapep	pluskal_iocb_peptide_Peptide01_G17_id
VUKCNAATVIWRTF-INIZCTEOSA-N	VUKCNAATVIWRTF	O=C(CC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1	O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1	Z-Asp(OBzl)-OH	Z-Asp(OBzl)-OH;3479-47-8;Cbz-Asp(OBzl)-OH;N-Cbz-L-aspartic Acid 4-Benzyl Ester;N-Carbobenzoxy-L-aspartic Acid 4-Benzyl Ester;4-Benzyl hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate;(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid;Z-D-Aspartic acid beta-benzyl ester;(S)-4-(Benzyloxy)-2-(((benzyloxy)carbonyl)amino)-4-oxobutanoic acid;Cbz-L-aspartic acid b-benzyl ester;EINECS 222-456-1;N-Benzyloxycarbonyl-L-Aspartic Acid 4-Benzyl Ester;4-Benzyl N-Carbobenzoxy-L-aspartate;MFCD00037820;Z-Asp(OBzl);4-Benzyl N-Cbz-L-aspartate;SCHEMBL7583002;DTXSID60188333;VUKCNAATVIWRTF-INIZCTEOSA-N;Z-Asp(OBzl)-OH, >=98.0%;AKOS015924111;Cbz-L-aspartic acid -beta benzyl ester;NSC 118536;NSC 163521;DS-13957;HY-30231;N-carbobenzoxy-4-O-benzyl-L-aspartic acid;B3903;CS-0000174;M06226;EN300-7358401;Q-101673;(S)-4-(benzyloxy)-2-(benzyloxycarbonylamino)-4-oxobutanoic acid;(2S)-4-(BENZYLOXY)-2-{[(BENZYLOXY)CARBONYL]AMINO}-4-OXOBUTANOIC ACID;rac-(2S)-4-benzyloxy-2-(benzyloxycarbonylamino)-4-oxo-butanoic acid	357.121237	2.390080000000001	positive	otavapep	pluskal_iocb_peptide_Peptide01_G17_id
LZZWSZLXRWFGNP-IUODEOHRSA-N	LZZWSZLXRWFGNP	CCC(C)C(CO)NC(=O)c1ccc(Nc2ncccn2)cc1	CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc(Nc2ncccn2)cc1	AKOS027474696	AKOS027474696;4-(pyrimidin-2-ylamino)-N-[rac-(1S,2R)-1-(hydroxymethyl)-2-methyl-butyl]benzamide	314.174276	1.54107	positive	otavapep	pluskal_iocb_peptide_Peptide01_G18_id
NIBVQCSJCPBPEY-UHFFFAOYSA-N	NIBVQCSJCPBPEY	COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1	COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1	2-[2-amino-5-(3-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-methoxyphenol	2-[2-amino-5-(3-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-methoxyphenol;877790-35-7;2-(2-amino-5-(3-methoxyphenoxy)-6-methylpyrimidin-4-yl)-5-methoxyphenol;SCHEMBL24189918;AKOS002223481;VU0616695-1;F3385-0489;2-[2-amino-5-(3-methoxyphenoxy)-6-methyl-pyrimidin-4-yl]-5-methoxy-phenol	353.137556	0.4219300000000002	positive	otavapep	pluskal_iocb_peptide_Peptide01_G18_id
WPQZCGNJXXPRRL-UHFFFAOYSA-N	WPQZCGNJXXPRRL	COCCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21	COCCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21	N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-3-carboxamide	N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-3-carboxamide;1401544-44-2;EiM08-29348;AKOS025144420;N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide	361.179027	2.775240000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G18_id
HPARJJSAJYFQDX-QMTHXVAHSA-N	HPARJJSAJYFQDX	CCC(C)C(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1	CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1	AKOS027474660	AKOS027474660;AKOS032419475;3-(2-pyridyl)-N-[rac-(1S,2R)-1-(hydroxymethyl)-2-methyl-butyl]-1H-pyrazole-5-carboxamide	288.158626	1.1737700000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G18_id
NNHPAXDGGSLXOK-FQEVSTJZSA-N	NNHPAXDGGSLXOK	CSCCC(NC(=O)COc1cc2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2)C(=O)O	CSCC[C@H](NC(=O)COc1cc2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2)C(=O)O	EiM07-17099	EiM07-17099;AKOS016378768;2-{2-[(3-BENZYL-4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}-4-(METHYLSULFANYL)BUTANOIC ACID;rac-(2S)-2-[[2-(3-benzyl-4-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]-4-methylsulfanyl-butanoic acid	455.140259	3.238450000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G18_id
TYBVMWVYXFLJHV-UHFFFAOYSA-N	TYBVMWVYXFLJHV	COC(=O)c1cc(NC(=O)c2cc3c(cc2)OCCO3)c(C(=O)OC)cc1	COC(=O)c1cc(NC(=O)c2cc3c(cc2)OCCO3)c(C(=O)OC)cc1	878692-36-5	878692-36-5;dimethyl 2-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)terephthalate;1,4-DIMETHYL 2-(2,3-DIHYDRO-1,4-BENZODIOXINE-6-AMIDO)BENZENE-1,4-DICARBOXYLATE;STL017485;AKOS000767264;dimethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzene-1,4-dicarboxylate;F1787-0719;dimethyl 2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]benzene-1,4-dicarboxylate	371.100502	0.8137399999999997	positive	otavapep	pluskal_iocb_peptide_Peptide01_G18_id
AIHRWHPASCEREG-QFIPXVFZSA-N	AIHRWHPASCEREG	Cc1c(C)c2cc3c(cc2o1)oc(=O)c(CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c3C	Cc1c(C)c2cc3c(cc2o1)oc(=O)c(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c3C	EiM07-17320	EiM07-17320;AKOS016390639;N-[(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]-L-tryptophan;rac-(2S)-3-(1H-indol-3-yl)-2-[[2-(2,3,5-trimethyl-7-oxo-furo[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid	472.163436	3.641440000000002	both	otavapep	pluskal_iocb_peptide_Peptide01_G18_id
QMPPAKDZBNMJEV-UHFFFAOYSA-N	QMPPAKDZBNMJEV	Cn1ncc2c(NCCO)nc(Nc3cc(F)c(F)cc3)nc21	Cn1ncc2c(NCCO)nc(Nc3cc(F)c(F)cc3)nc21	2-((6-((3,4-difluorophenyl)amino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)ethanol	2-((6-((3,4-difluorophenyl)amino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)ethanol;897758-27-9;2-({6-[(3,4-difluorophenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol;CHEMBL3989175;STK890758;AKOS002311203;2-[[6-(3,4-difluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol;F2031-0964;2-[[6-(3,4-difluoroanilino)-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol	320.119716	0.2190499999999996	both	otavapep	pluskal_iocb_peptide_Peptide01_G18_id
DKIGTEGEDFZRON-UHFFFAOYSA-N	DKIGTEGEDFZRON	CCC1(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CCC(=O)NC1=O	CCC1(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CCC(=O)NC1=O	N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-4-(1H-indol-3-yl)butanamide	N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-4-(1H-indol-3-yl)butanamide;929854-31-9;EiM07-18664;STK630718;STL461555;AKOS004937039;AKOS005563160;N-[4-(3-ETHYL-2,6-DIOXO-3-PIPERIDYL)PHENYL]-4-(1H-INDOL-3-YL)BUTANAMIDE;N-[4-(3-ethyl-2-hydroxy-6-oxo-3,4,5,6-tetrahydropyridin-3-yl)phenyl]-4-(1H-indol-3-yl)butanamide	417.205242	3.295250000000001	both	otavapep	pluskal_iocb_peptide_Peptide01_G19_id
GCDPHYMMRNNQBL-UHFFFAOYSA-N	GCDPHYMMRNNQBL	Cc1cc(C)c(Nc2c3cnn(C)c3nc(Nc3ccccc3)n2)cc1	Cc1cc(C)c(Nc2c3cnn(C)c3nc(Nc3ccccc3)n2)cc1	N4-(2,4-dimethylphenyl)-1-methyl-N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine	N4-(2,4-dimethylphenyl)-1-methyl-N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;896001-58-4;AKOS002329220;F2031-0115;N4-(2,4-dimethylphenyl)-1-methyl-N6-phenyl-pyrazolo[3,4-d]pyrimidine-4,6-diamine	344.174945	2.4070600000000004	both	otavapep	pluskal_iocb_peptide_Peptide01_G19_id
RGCVKNLCSQQDEP-UHFFFAOYSA-N	RGCVKNLCSQQDEP	OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1	perphenazine	"['perphenazine', '58-39-9', 'Trilafon', 'Perphenazin', 'Etaperazine', 'Perfenazine', 'Ethaperazine', 'Etaperazin', 'Fentazin', 'Chlorpiprazine', 'Decentan', 'Perphenan', 'Thilatazin', 'Chlorperphenazine', 'Perfenazina', 'Tranquisan', 'Triphenot', 'Emesinal', 'Trifaron', 'Trilifan', 'F-mon', 'Perphenazinum', '2-(4-(3-(2-Chloro-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethanol', 'Sch 3940', '2-[4-[3-(2-Chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol', '4-[3-(2-Chlorophenothiazin-10-yl)propyl]-1-piperazineethanol', 'Perfenazina [INN-Spanish]', 'Perphenazinum [INN-Latin]', 'NSC 150866', 'FTA7XXY4EZ', 'PZC', 'UNII-FTA7XXY4EZ', 'HSDB 3379', 'gamma-(4-(beta-Hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine', '4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazineethanol', 'EINECS 200-381-5', '1-(2-Hydroxyethyl)-4-(3-(2-chloro-10-phenothiazinyl)propyl)piperazine', 'NSC-150866', 'CHEBI:8028', 'DTXSID1023441', '4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol', 'AI3-50151', '2-Chloro-10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)phenothiazine', '2-Chloro-10-3-(1-(2-hydroxyethyl)-4-piperazinyl)propyl phenothiazine', '2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol', 'MFCD00056798', 'NSC150866', 'CHEMBL567', ""1',1-(2-Idrossietil)-4,3-(2-cloro-10-fenotiazil)propilpiperazina"", '1-Piperazineethanol, 4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-', '2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol', '2-Chloro-10-(3-(1-(2-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine', '2-Chloro-10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazine', 'MLS000069637', 'DTXCID703441', '1-Piperazineethanol, 4-(3-(2-chlorophenothiazin-10-yl)propyl)-', 'Piperazineethanol, 4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-', 'Perphenazine [USP:INN:BAN:JAN]', '1-Piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-', '2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol', 'ETRAFON-A COMPONENT PERPHENAZINE', 'CAS-58-39-9', 'NCGC00015826-02', 'Perfenil', 'SMR000058180', 'PERPHENAZINE COMPONENT OF ETRAFON-A', 'Perfenazina [Italian]', '1-(2-Hydroxyethyl)-4-[3-(2-chloro-10-phenothiazinyl)propyl]piperazine', 'Perfenazina (INN-Spanish)', 'Perphenazinum (INN-Latin)', 'PERPHENAZINE (MART.)', 'PERPHENAZINE [MART.]', 'PERPHENAZINE (USP-RS)', 'PERPHENAZINE [USP-RS]', 'Perphenazine maleate [JAN]', 'PERPHENAZINE (EP MONOGRAPH)', 'Perphenazine (USP:INN:BAN:JAN)', 'PERPHENAZINE [EP MONOGRAPH]', '1-Piperazineethanol, 4-[3-(2-chlorophenothiazin-10-yl)propyl]-', 'PERPHENAZINE (USP MONOGRAPH)', 'PERPHENAZINE [USP MONOGRAPH]', '2-Chloro-10-3-[1-(2-hydroxyethyl)-4-piperazinyl]propyl phenothiazine', 'SR-01000000137', '4-(3-(2-Chloro-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol', 'Piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-', '2-(4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-1-piperazinyl)ethanol', '.gamma.-(4-(.beta.-Hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine', '.gamma.-[4-(.beta.-Hydroxyethyl)piperazin-1-yl]propyl-2-chlorophenothiazine', '2-(4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethan-1-ol', 'SCH-3940', 'Prestwick_536', ""1',1-(2-Idrossietil)-4,3-(2-cloro-10-fenotiazil)propilpiperazina [Italian]"", 'Etrafon (Salt/Mix)', '2-(4-{3-[2-Chloro(1,4,6,9-~2~H_4_)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol', 'PS16 - Perphenazine', 'Spectrum_001610', 'Opera_ID_1161', 'Prestwick0_000125', 'Prestwick1_000125', 'Prestwick2_000125', 'Prestwick3_000125', 'Spectrum2_001602', 'Spectrum3_000758', 'Spectrum4_000843', 'Spectrum5_001493', 'Lopac-P-6402', 'PERPHENAZINE [MI]', 'PERPHENAZINE [INN]', 'PERPHENAZINE [JAN]', 'P 6402', 'PERPHENAZINE [HSDB]', 'PERPHENAZINE [VANDF]', 'Lopac0_000930', 'Oprea1_603835', 'REGID_for_CID_4748', 'SCHEMBL42125', 'BSPBio_000170', 'BSPBio_002376', 'GTPL209', 'KBioGR_001445', 'KBioSS_002090', 'MLS001146929', 'MLS002548897', 'BIDD:GT0150', 'DivK1c_000880', 'PERPHENAZINE [WHO-DD]', 'SPECTRUM1503934', 'SPBio_001603', 'SPBio_002109', 'BPBio1_000188', 'component of Triavil (Salt/Mix)', 'HMS502L22', 'KBio1_000880', 'KBio2_002090', 'KBio2_004658', 'KBio2_007226', 'KBio3_001596', 'Perphenazine (JP17/USP/INN)', 'N05AB03', 'NINDS_000880', 'HMS1568I12', 'HMS1922M14', 'HMS2093M15', 'HMS2095I12', 'HMS2232D21', 'HMS3259C09', 'HMS3262J22', 'HMS3370O14', 'HMS3712I12', 'HMS3885H20', 'PERPHENAZINE [ORANGE BOOK]', 'Pharmakon1600-01503934', 'HY-A0077', 'Perphenazine 1.0 mg/ml in Methanol', 'Tox21_110233', 'Tox21_500930', '1-Piperazineethanol, trihydrochloride', 'BDBM50130273', 'CCG-39060', 'NSC758649', 's4731', 'AKOS000664046', 'Tox21_110233_1', 'CS-5137', 'DB00850', 'KS-5105', 'LP00930', 'NC00472', 'NSC-758649', 'SDCCGSBI-0050904.P004', 'IDI1_000880', 'MRF-0000509', 'NCGC00015826-01', 'NCGC00015826-03', 'NCGC00015826-04', 'NCGC00015826-05', 'NCGC00015826-06', 'NCGC00015826-07', 'NCGC00015826-08', 'NCGC00015826-09', 'NCGC00015826-10', 'NCGC00015826-13', 'NCGC00015826-20', 'NCGC00024092-03', 'NCGC00024092-04', 'NCGC00024092-05', 'NCGC00024092-06', 'NCGC00261615-01', 'AC-12196', 'SBI-0050904.P003', 'AB00052390', 'EU-0072164', 'EU-0100930', 'NS00006492', 'P1970', 'C07427', 'D00503', 'D82041', 'EN300-120640', 'AB00052390_17', 'A831863', 'L000919', 'Q423520', 'SR-01000000137-2', 'SR-01000000137-4', 'SR-01000000137-5', 'SR-01000000137-8', 'W-105390', 'BRD-K10995081-001-05-5', 'BRD-K10995081-001-15-4', 'WLN: T C666 BN ISJ EG B3- AT6N DNTJ D2Q', 'Z1530532754', 'Perphenazine, British Pharmacopoeia (BP) Reference Standard', 'FLUPHENAZINE DIHYDROCHLORIDE IMPURITY E [EP IMPURITY]', 'Perphenazine, European Pharmacopoeia (EP) Reference Standard', 'Perphenazine, United States Pharmacopeia (USP) Reference Standard', '1-Piperazineethanol, 4(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-', '2-[4-[3-(2-Chlorophenothiazin-10-yl)propyl]-piperazin-1-yl]ethanol', '2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol #', 'Perphenazine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'perphenazine', 'Perphenazine', '58-39-9']"	403.148511	2.965460000000002	positive	mcedrug	pluskal_fda_drugs_5005_A3_id
CGIGDMFJXJATDK-UHFFFAOYSA-N	CGIGDMFJXJATDK	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O	indomethacin	['indomethacin', '53-86-1', 'indometacin', 'Indocin', 'Indomethacine', 'Indometacine', 'Indocid', 'Reumacide', 'Indomethazine', 'Metindol', 'Artrinovo', 'Confortid', 'Idomethine', 'Indomecol', 'Indomethacinum', 'Metartril', 'Methazine', 'Artrivia', 'Dolovin', 'Imbrilon', 'Indacin', 'Indomed', 'Indomee', 'Indoptol', 'Infrocin', 'Metacen', 'Sadoreum', 'Amuno', 'Inacid', 'Tannex', 'Indo-rectolmin', 'Inteban sp', 'Artracin', 'Durametacin', 'Indoptic', 'Inflazon', 'Mikametan', 'Lausit', 'Mezolin', 'Mobilan', 'Indo-tablinen', 'Indo-Lemmon', 'Indometacinum', 'Indometacyna', 'Indometicina', 'Indocin Sr', 'Indometacina', 'Aconip', '2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid', 'Indmethacine', 'Dolcidium', 'Elmetacin', 'Indomethine', 'Indorektal', 'Tivorbex', 'Catlep', 'Indoxen', 'Vonum', 'Indo-phlogont', 'Chibro-amuno', 'Bonidon Gel', 'Dolcidium PL', 'Rheumacin LA', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-', 'Osmosin', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid', 'CCRIS 3502', 'HSDB 3101', 'Indometacine [INN-French]', 'Indometacinum [INN-Latin]', 'Indometacina [INN-Spanish]', 'FLAM', 'Inteban', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid', 'NCI-C56144', 'UNII-XXE1CET956', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid', 'EINECS 200-186-5', 'XXE1CET956', 'MFCD00057095', 'Indometacin [INN]', 'NSC-757061', '1-(p-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid', 'BRN 0497341', 'USAN', 'Indomethacin (Indocid, Indocin)', 'CHEBI:49662', 'CHEMBL6', 'NSC-77541', 'IMN', 'Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-', 'Indomethacin [USAN:USP]', 'alpha-(1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl)acetic acid', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1h-indol-3-yl}acetic acid', 'N-p-Chlorbenzoyl-5-methoxy-2-methylindole-3-acetic acid', 'MLS000069402', 'DTXSID9020740', '(1-p-Chlorobenzoyl-5-methoxy-2-methylindol-3-yl)acetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indolylacetic acid', '1-(p-Chlorobenzoyl)-2-methoxy-3-methyl-1H-indole-3-acetic Acid', 'Indomet 140', 'EC 200-186-5', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid', '5-22-05-00239 (Beilstein Handbook Reference)', '{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid', 'NSC 757061', 'CAS-53-86-1', '1-p-Cloro-benzoil-5-metoxi-2-metilindol-3-acido acetico', 'NCGC00015562-18', 'Indomethancin', '1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid', 'Arthrexin', 'Bonidin', 'Bonidon', 'Indameth', 'Indomod', 'Miametan', 'SMR000058195', 'Indomo', 'Flexin continus', 'Hicin', 'Kwas 1-(p-chlorobenzoilo)-2-metylo-5-metoksy-3-indolilooctowy', 'Chrono-indicid', 'Chrono-indocid', 'Indometacyna [Polish]', 'Indometicina [Spanish]', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid', 'Indo-Spray', 'Indomethacin (USAN:USP)', 'Indolar SR', 'Indometacine (INN-French)', 'Indometacinum (INN-Latin)', 'Indometacina (INN-Spanish)', 'INDOMETACIN (MART.)', 'INDOMETACIN [MART.]', 'DTXCID50740', 'INDOMETHACIN (USP-RS)', 'INDOMETHACIN [USP-RS]', '1-(p-chlorobenzoyl)-2-methyl-5-methoxy-3-indoleacetic acid', '1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-Indole-3-acetic acid', 'INDOMETACIN (EP MONOGRAPH)', 'INDOMETACIN [EP MONOGRAPH]', 'INDOMETHACIN (USP MONOGRAPH)', 'INDOMETHACIN [USP MONOGRAPH]', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid', '(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETIC ACID', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}acetic acid', 'Indocin-SR', 'Indochron E-R', 'Indocin (TN)', 'ACEMETACIN IMPURITY B (EP IMPURITY)', 'ACEMETACIN IMPURITY B [EP IMPURITY]', 'Aconip (TN)', 'Indomethacin (USP)', 'NSC77541', 'Indocid (pharmaceutical)', 'SR-01000000014', 'Indomethacin & MAP-30', 'Indocollyre', 'Indonol', 'Innamit', 'IndomethacinER', 'Indomethacin ER', '2-{1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methylindol-3-yl}acetic acid', '4kyk', '(1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid', 'Indomethacin,(S)', 'Prestwick_597', 'INDREN', 'Indometacinum (Latin)', 'Opera_ID_56', 'Spectrum_000919', 'Tocris-1708', '1z9h', '1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-essigsaeure [German]', '1-p-Cloro-benzoil-5-metoxi-2-metilindol-3-acido acetico [Spanish]', 'Prestwick0_000272', 'Prestwick1_000272', 'Prestwick2_000272', 'Prestwick3_000272', 'Spectrum2_000970', 'Spectrum3_000468', 'Spectrum4_000018', 'Spectrum5_000868', 'INDOMETACIN [JAN]', 'INDOMETHACIN [MI]', 'Lopac-I-7378', 'Kwas 1-(p-chlorobenzoilo)-2-metylo-5-metoksy-3-indolilooctowy [Polish]', 'CHRONO-INDOCID 75', 'MolMap_000032', 'UPCMLD-DP023', 'I 7378', 'Indometacin (JP17/INN)', 'INDOMETHACIN [HSDB]', 'INDOMETHACIN [USAN]', 'SCHEMBL9300', 'INDOMETHACIN [VANDF]', 'Indomethacin Extended-release', 'Lopac0_000692', 'Oprea1_686105', 'BSPBio_000144', 'BSPBio_001149', 'BSPBio_002176', 'INDOMETACIN [WHO-DD]', 'INDOMETACIN [WHO-IP]', 'Indomethacine impurity mixture', 'KBioGR_000395', 'KBioGR_000489', 'KBioSS_000489', 'KBioSS_001399', 'MLS001074194', 'MLS006011845', 'BIDD:GT0132', 'DivK1c_000271', 'SPECTRUM1500350', 'SPBio_000979', 'SPBio_002363', 'BPBio1_000160', 'GTPL1909', 'Indomethacin, >=99% (TLC)', 'UPCMLD-DP023:001', 'BDBM17638', 'CGIGDMFJXJATDK-UHFFFAOYSA-', 'HMS500N13', 'KBio1_000271', 'KBio2_000489', 'KBio2_001399', 'KBio2_003057', 'KBio2_003967', 'KBio2_005625', 'KBio2_006535', 'KBio3_000897', 'KBio3_000898', 'KBio3_001396', '1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-essigsaeure', 'C01EB03', 'M01AB01', 'M02AA23', 'S01BC01', 'Indomethacin - CAS 53-86-1', 'NINDS_000271', 'Bio2_000405', 'Bio2_000885', 'HMS1362I11', 'HMS1568H06', 'HMS1792I11', 'HMS1920F21', 'HMS1990I11', 'HMS2089N19', 'HMS2091N09', 'HMS2095H06', 'HMS2231J10', 'HMS3262K05', 'HMS3268A14', 'HMS3374F07', 'HMS3403I11', 'HMS3414N13', 'HMS3430L03', 'HMS3649K17', 'HMS3655O04', 'HMS3678N11', 'HMS3712H06', 'HMS3747K21', 'HMS3884E08', 'INDOMETHACIN [ORANGE BOOK]', 'Indomethacin-d4(chlorobenzoyl-d4)', 'Pharmakon1600-01500350', 'BCP18951', 'Indomethacin, >=99.0% (TLC)', 'Tox21_113109', 'Tox21_201791', 'Tox21_300266', 'Tox21_500692', 'AC-532', 'CCG-40186', 'HB4422', 'INDOMETACINUM [WHO-IP LATIN]', 'NSC757061', 's1723', 'AKOS000592893', 'Tox21_113109_1', 'AT13679', 'DB00328', 'Indometacin 1.0 mg/ml in Acetonitrile', 'KS-5255', 'LP00692', 'SDCCGSBI-0050670.P005', 'IDI1_000271', 'IDI1_002160', 'NCGC00015562-01', 'NCGC00015562-02', 'NCGC00015562-03', 'NCGC00015562-04', 'NCGC00015562-05', 'NCGC00015562-06', 'NCGC00015562-07', 'NCGC00015562-08', 'NCGC00015562-09', 'NCGC00015562-10', 'NCGC00015562-11', 'NCGC00015562-12', 'NCGC00015562-13', 'NCGC00015562-14', 'NCGC00015562-15', 'NCGC00015562-16', 'NCGC00015562-17', 'NCGC00015562-19', 'NCGC00015562-20', 'NCGC00015562-21', 'NCGC00015562-22', 'NCGC00015562-24', 'NCGC00015562-25', 'NCGC00015562-40', 'NCGC00024135-02', 'NCGC00024135-04', 'NCGC00024135-05', 'NCGC00024135-06', 'NCGC00024135-07', 'NCGC00024135-08', 'NCGC00024135-09', 'NCGC00024135-10', 'NCGC00024135-11', 'NCGC00024135-12', 'NCGC00024135-13', 'NCGC00024135-14', 'NCGC00024135-15', 'NCGC00254075-01', 'NCGC00259340-01', 'NCGC00261377-01', 'BI166166', 'BP-30207', 'HY-14397', 'NCI60_041708', 'O-Desmethyl-des-4-chlorobenzoylacemetacin', 'SBI-0050670.P004', 'AB00052022', 'EU-0100692', 'FT-0603227', 'I0655', 'NS00000217', 'SW196768-5', 'EN300-16807', 'Indomethacin, meets USP testing specifications', 'BIM-0050670.0001', 'C01926', 'D00141', 'S00108', 'AB00052022-20', 'AB00052022-21', 'AB00052022_23', 'AB00052022_24', 'L000959', 'Q409231', 'Indomethacin, Antibiotic for Culture Media Use Only', 'Q-201239', 'SR-01000000014-2', 'SR-01000000014-4', 'SR-01000000014-6', '1-(4-Chlorobenzoyl)-5-methoxy-2-met hyl-1H-indole', 'BRD-K57222227-001-06-1', 'BRD-K57222227-001-18-6', 'BRD-K57222227-001-27-7', 'SR-01000000014-10', 'SR-01000000014-16', 'Z56784896', '1-p-chlorobenzoyl-2-methyl-5-methoxyindol-3-acetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindol-3-acetic acid', '1-(4-chloro-benzoyl)-5-methoxy-2-methyl-3-indolyl-acetic acid', '1-(4-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid', '1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indole-acetic acid', '1-(p-chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indol acetic acid', 'Indomethacin, European Pharmacopoeia (EP) Reference Standard', 'N-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid', '1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1-H-indole-3-acetic acid', 'Indomethacin, United States Pharmacopeia (USP) Reference Standard', 'N-P-CHLOROBENZOYL-5-METHOXY-2-METHYLINDOLE-3-ACETIC ACID', '.alpha.-(1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl)acetic acid', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid #', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid & MAP-30', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl- (9CI)', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2 methylindol-3-yl}acetic acid', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2methylindol-3-yl}acetic acid', 'Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl- (8CI)', 'Indomethacin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)', 'indomethacin', 'Indomethacin', '53-86-1']	357.076786	2.8723600000000005	positive	mcedrug	pluskal_fda_drugs_5005_A3_id
QVYRGXJJSLMXQH-UHFFFAOYSA-N	QVYRGXJJSLMXQH	Cc1ccccc1C(OCCN(C)C)c1ccccc1	Cc1ccccc1C(OCCN(C)C)c1ccccc1	orphenadrine	['orphenadrine', 'Orphenadrin', 'Orphenadine', '83-98-7', 'o-Methyldiphenhydramine', 'Disipal', 'Orphenedrine', '2-Methyldiphenhydramine', 'Mefenamine', 'Orfenadrina', 'Orphenadinum', 'Orphenadrinum', 'Brocadisipal', 'o-Monomethyldiphenhydramine', 'Invagesic', 'N,N-dimethyl-2-(phenyl(o-tolyl)methoxy)ethanamine', '2-(Phenyl-o-tolylmethoxy)ethyldimethylamine', 'Mialgin', 'Phenyl-o-tolylmethyl dimethyaminoethyl ether', 'WS 2434', 'Orfenadrina [INN-Spanish]', 'Orphenadrinum [INN-Latin]', 'beta-Dimethylaminoethyl 2-methylbenzhydryl ether', 'Orphengesic', 'Norgesic', 'HSDB 3139', 'EINECS 201-509-2', 'UNII-AL805O9OG9', 'beta-Dimethylaminoethyl-2-methylbenzhydryl ether', 'N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine', 'BRN 1885151', 'AL805O9OG9', 'CHEBI:7789', 'N,N-Dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamin', 'N,N-Dimethyl-2-(o-methyl-alpha-phenylbenzyl)oxy)ethylamine', 'Ethanamine, N,N-dimethyl-2-((2-methylphenyl)phenylmethoxy)-', 'CHEMBL900', 'N,N-dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamine', 'dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine', 'ORP', 'DTXSID3023396', '4-06-00-04727 (Beilstein Handbook Reference)', 'Dimethyl-[2-(phenyl-o-tolyl-methoxy)-ethyl]-amine', 'Orphenadrine (INN)', 'Ethanamine, N,N-dimethyl-2-[(2-methylphenyl)phenylmethoxy]-', 'N,N-Dimethyl-2-[(o-methyl-alpha-phenylbenzyl)oxy]ethylamine', 'Orphenate', 'Ethylamine, N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)-', 'Methyldiphenylhydramine', 'ORPHENADRINE [INN]', 'Orfenadrina (INN-Spanish)', 'Orphenadrinum (INN-Latin)', 'Orphenadrine [INN:BAN]', 'N,N-Dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine', 'ETHANAMINE, N,N-DIMETHYL-2-((2-METHYLPHENYL)PHENYLMETHOXY)-, (+/-)-', 'Mialgin (TN)', 'Dimethyl-(2-(phenyl-o-tolyl-methoxy)-ethyl)-amine', 'N,N-dimethyl-2-((2-methylphenyl)(phenyl)methoxy)ethanamine', 'N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine', 'Spectrum_001045', 'Brocasipal (Salt/Mix)', 'Mephenamine (Salt/Mix)', 'MEFENAMINE [JAN]', 'Prestwick0_000239', 'Prestwick1_000239', 'Prestwick2_000239', 'Prestwick3_000239', 'Spectrum2_001038', 'Spectrum3_000531', 'Spectrum4_000460', 'Spectrum5_001036', 'ORPHENADRINE [MI]', 'Phenyl-o-tolylmethyl dimethylaminoethyl ether', 'ORPHENADRINE [HSDB]', 'ORPHENADRINE [VANDF]', 'Lopac0_000884', 'Oprea1_476547', 'SCHEMBL28727', 'BSPBio_000317', 'BSPBio_002141', 'CBDivE_006102', 'KBioGR_000880', 'KBioSS_001525', 'DivK1c_000853', 'ORPHENADRINE [WHO-DD]', 'SPBio_001255', 'SPBio_002238', 'BPBio1_000349', 'DTXCID003396', 'GTPL7251', 'KBio1_000853', 'KBio2_001525', 'KBio2_004093', 'KBio2_006661', 'KBio3_001641', 'M03BC01', 'N04AB02', 'NINDS_000853', 'QVYRGXJJSLMXQH-UHFFFAOYSA-N', 'N,N-dimethyl-2-{[(2-methylphenyl)(phenyl)methyl]oxy}ethanamine', 'BDBM50062614', 'BS-5930', 'CCG-204966', 'DB01173', 'SDCCGSBI-0050859.P005', 'IDI1_000853', 'NCGC00015771-03', 'NCGC00015771-05', 'NCGC00015771-06', 'NCGC00015771-07', 'NCGC00015771-09', 'NCGC00015771-10', 'NCGC00015771-12', 'NCGC00015771-22', 'NCGC00089814-02', 'NCGC00089814-03', 'NCGC00089814-05', 'SBI-0050859.P004', 'AB00053510', 'NS00009478', 'C07935', 'D08305', 'dimethyl-2[alpha-(o-tolyl)benzyloxy]ethylamine', 'EN300-708773', 'AB00053510-19', 'AB00053510_20', 'AB00053510_21', '.beta.-Dimethylaminoethyl 2-methylbenzhydryl ether', 'A899996', 'L001253', 'Q3292273', 'BRD-A53576514-003-03-1', 'BRD-A53576514-048-06-9', 'N,N-Dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine #', 'N,N-Dimethyl-2-[(o-methyl-.alpha.-phenylbenzyl)oxy]ethylamine', 'Ethylamine, N,N-dimethyl-2-((o-methyl-.alpha.-phenylbenzyl)oxy)-', '(+/-)-N,N-DIMETHYL-2-((O-METHYL-alpha-PHENYLBENZYL)OXY)ETHYLAMINE', '(+/-)-N,N-DIMETHYL-2-((O-METHYL-.ALPHA.-PHENYLBENZYL)OXY)ETHYLAMINE', 'Orphenadrine citrate', '4682-36-4', 'Norflex', 'Banflex', 'Flexon', 'Flexoject', 'Orphenadrine dihydrogen citrate', 'Orphenadrine (Citrate)', 'X-Otag', 'Plenactol', 'Euflex', 'Flexor', 'Tega-Flex', 'Orphenadrine citrate salt', 'Norflex (pharmaceutical)', '4596-23-0', 'EINECS 225-137-5', 'UNII-X0A40N8I4S', 'NSC-757238', 'CHEBI:7790', 'X0A40N8I4S', '2-hydroxypropane-1,2,3-tricarboxylic acid; dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine', 'Orphenadrine citrate (USP)', 'Orphenadrine citrate [USP]', 'Orphenadrine citrate (Norflex)', 'DTXSID8044678', 'N,N-Dimethyl-2-(phenyl(o-tolyl)methoxy)ethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'NSC 757238', 'N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'NCGC00094745-01', 'NORGESIC COMPONENT ORPHENADRINE CITRATE', 'Ethylamine, N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)-, citrate (1:1)', 'INVAGESIC COMPONENT ORPHENADRINE CITRATE', 'ORPHENGESIC COMPONENT ORPHENADRINE CITRATE', 'ORPHENADRINE CITRATE COMPONENT OF INVAGESIC', 'ORPHENADRINE CITRATE COMPONENT OF NORGESIC', 'N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'INVAGESIC FORTE COMPONENT ORPHENADRINE CITRATE', 'ORPHENADRINE CITRATE COMPONENT OF ORPHENGESIC', 'ORPHENGESIC FORTE COMPONENT ORPHENADRINE CITRATE', 'DTXCID6024678', 'ORPHENADRINE CITRATE COMPONENT OF INVAGESIC FORTE', 'ORPHENADRINE CITRATE COMPONENT OF ORPHENGESIC FORTE', 'N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate', 'ORPHENADRINE CITRATE (MART.)', 'ORPHENADRINE CITRATE [MART.]', '(+-)-N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate', 'Orphenadrinecitrate', 'N,N-dimethyl-2-(phenyl(o-tolyl)methoxy)ethan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate', 'ETHANAMINE, N,N-DIMETHYL-2-((2-METHYLPHENYL)PHENYLMETHOXY)-, (+/-)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', 'ORPHENADRINE CITRATE (EP IMPURITY)', 'ORPHENADRINE CITRATE [EP IMPURITY]', 'CAS-4682-36-4', 'ORPHENADRINE CITRATE (EP MONOGRAPH)', 'ORPHENADRINE CITRATE [EP MONOGRAPH]', 'ORPHENADRINE CITRATE (USP MONOGRAPH)', 'ORPHENADRINE CITRATE [USP MONOGRAPH]', 'C24H31NO8', 'N,N-dimethyl-2-((2-methylphenyl)(phenyl)methoxy)ethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'Norflex (TN)', 'Citrate, Orphenadrine', 'Orphenadrine CitrateER', 'ORPHENADINE CITRATE', 'N,N-Dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate (1:1)', 'Ethanamine, N,N-dimethyl-2-((2-methylphenyl)phenylmethoxy)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'MLS000069549', 'SCHEMBL119470', 'SPECTRUM1500447', 'CHEMBL1200395', 'HMS502K15', 'HY-B0369A', 'ORPHENADRINE CITRATE [MI]', 'MMMNTDFSPSQXJP-UHFFFAOYSA-N', 'HMS1920D10', 'HMS2091L10', 'HMS2231J06', 'HMS3259M21', 'HMS3370M12', 'HMS3651A10', 'HMS3884M22', 'Pharmakon1600-01500447', 'citric acid; N,N-dimethyl-2-[o-tolyl(phenyl)methoxy]ethanamine', 'o-Methyldiphenhydramine citrate salt', 'ORPHENADRINE CITRATE [VANDF]', 'Tox21_111323', 'Tox21_113543', 'Tox21_301079', 'CCG-40242', 'NSC757238', 'ORPHENADRINE CITRATE [WHO-DD]', 'AKOS008132385', 'Tox21_111323_1', 'NC00525', '(+-)-N,N-Dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate (1:1)', 'NCGC00015771-13', 'NCGC00094745-02', 'NCGC00094745-03', 'NCGC00254980-01', 'AS-74807', 'Ethanamine, N,N-dimethyl-2-((2-methylphenyl)phenylmethoxy)-, (+-)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'ORPHENADRINE CITRATE [ORANGE BOOK]', 'SMR000058817', 'NS00082653', 'S2054', 'SW102176-4', 'EN300-53019', 'C75247', 'D00774', 'A826945', 'SR-01000002975-5', 'Q27107584', 'Z234896463', 'BETA-DIMETHYLAMINOETHYL 2-METHYLBENZHYDRYL ETHER CITRATE SALT', '(+/-)-N,N-DIMETHYL-2-((O-METHYL-.ALPHA.-PHENYLBENZYL)OXY)ETHYLAMINE CITRATE (1:1)', '(+/-)-N,N-DIMETHYL-2-((O-METHYL-alpha-PHENYLBENZYL)OXY)ETHYLAMINE CITRATE (1:1)', 'Ethanamine, N,N-dimethyl-2-((2-methylphenyl)phenylmethoxy)-, 2-hydroxy-1,2,3-propanetricarboxylate(1:1)', 'Ethanamine, N,N-dimethyl-2-[(2-methylphenyl)phenylmethoxy]-,2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'Orphenadrine citrate; (RS)-N,N-Dimethyl-2-[(2-methylphenyl)phenylmethoxy]ethanamine dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate', 'orphenadrine', 'Orphenadrine (citrate)', '4682-36-4']	269.177964	3.498490000000002	positive	mcedrug	pluskal_fda_drugs_5005_A3_id
UBQNRHZMVUUOMG-UHFFFAOYSA-N	UBQNRHZMVUUOMG	NS(=O)(=O)Cc1noc2ccccc12	NS(=O)(=O)Cc1noc2ccccc12	zonisamide	['zonisamide', '68291-97-4', 'Zonegran', '1,2-Benzisoxazole-3-methanesulfonamide', 'Exceglan', 'Excegram', '1,2-benzoxazol-3-ylmethanesulfonamide', 'Excegran', 'AD-810', 'Zonisamida', 'Zonisamidum', 'Zonisamidum [Latin]', 'Zonisamida [Spanish]', 'CI-912', '3-(Sulfamoylmethyl)-1,2-benzisoxazole', 'benzo[d]isoxazol-3-ylmethanesulfonamide', 'PD-110843', 'ZONISADE', 'PD 110843', 'AD 810', 'CI 912', 'HSDB 7293', 'C8H8N2O3S', 'BRN 1077076', 'DTXSID9046023', 'CHEBI:10127', 'N03AX15', '1-(1,2-Benzoxazol-3-Yl)methanesulfonamide', 'UNII-459384H98V', '1-(1,2-benzisoxazol-3-yl)methanesulfonamide', 'CHEMBL750', 'SPR_2', 'Benzo[d]isoxazol-3-yl-methanesulfonamide', '459384H98V', 'DTXCID7026023', 'Zonisamidum (Latin)', 'Zonisamide [USAN:USP:INN:BAN:JAN]', '1,2-Benzisoxazol-3-ylmethanesulfonamide', 'NCGC00159319-02', 'NCGC00159319-04', 'ZONISAMIDE (MART.)', 'ZONISAMIDE [MART.]', 'ZONISAMIDE (USP-RS)', 'ZONISAMIDE [USP-RS]', 'Tremode', 'Trerief', 'ZONISAMIDE (USP MONOGRAPH)', 'ZONISAMIDE [USP MONOGRAPH]', 'Zonisamide (USAN:USP:INN:BAN:JAN)', 'Benzo(d)isoxazol-3-yl-methanesulfonamide', 'Excegran (TN)', 'SMR000596519', 'Zonisamide (ZNS)', 'CAS-68291-97-4', 'SR-01000837537', 'Zonisamide, ZNS', 'AD-810N', 'Zonisamide, 1', 'MFCD00865316', 'ZONISAMIDE [MI]', 'ZONISAMIDE [INN]', 'ZONISAMIDE [JAN]', 'ZONISAMIDE [HSDB]', 'ZONISAMIDE [USAN]', 'ZONISAMIDE [VANDF]', 'E-2090', 'ZONISAMIDE [WHO-DD]', 'BIDD:PXR0183', 'SCHEMBL35458', 'MLS001195632', 'MLS001306491', 'BIDD:GT0708', 'ZONISAMIDE [EMA EPAR]', 'GTPL7047', 'Zonisamide (JP17/USP/INN)', 'ZONISAMIDE [ORANGE BOOK]', 'BDBM10888', 'HMS2089O07', 'HMS2235L13', 'HMS3259N09', 'HMS3269F21', 'HMS3413L09', 'HMS3657E03', 'HMS3677L09', 'HMS3714E19', 'HMS3742M15', 'HMS3884I17', 'Zonisamide 1.0 mg/ml in Methanol', 'BCP28480', 'HY-B0124', 'Tox21_111569', 'HB0675', 's1445', 'AKOS001312269', 'Tox21_111569_1', 'AC-1413', 'CCG-220669', 'CS-1888', 'DB00909', 'KS-1142', 'NC00637', '(1,2-benzoxazol-3-yl)methanesulfonamide', 'NCGC00159319-03', 'BZ164593', 'NS00000539', 'SW199135-2', 'Z0026', 'EN300-50288', 'C07504', 'C76163', 'D00538', 'AB00876297-09', 'AB00876297-10', 'AB00876297_11', 'Zonisamide pound>>CI-912 pound>>PD 110843', 'A836085', 'Q219957', 'Q-201948', 'SR-01000837537-2', 'SR-01000837537-3', 'SR-01000837537-8', 'BRD-K48300629-001-03-8', 'Z223042524', 'zonisamide', 'Zonisamide', '68291-97-4']	212.025563	0.13317	missing	mcedrug	pluskal_fda_drugs_5005_A3_id
ZCVMWBYGMWKGHF-UHFFFAOYSA-N	ZCVMWBYGMWKGHF	CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1	CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1	ketotifen	['ketotifen', '34580-13-7', 'Ketotifene', 'Ketotifeno', 'Ketotifenum', 'Zaditor', 'Ketotifene [INN-French]', 'Ketotifenum [INN-Latin]', 'Ketotifeno [INN-Spanish]', 'HC 20-511', 'HSDB 7283', 'EINECS 252-099-7', 'Ketotifen (INN)', 'BRN 3983897', '4,9-Dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo(4,5)cyclohepta(1,2-b)thiophen-10-one', 'UNII-X49220T18G', 'HC 20511 fumarate', 'CHEMBL534', 'X49220T18G', '4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one', 'DTXCID203190', '2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one', 'Ketotiphen', 'Ketotiphene', 'DTXSID7023190', 'CHEBI:92511', '10H-Benzo(4,5)cyclohepta(1,2-b)thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-', '10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-', 'NCGC00015580-08', 'HC-20511', 'KETOTIFEN [INN]', 'Ketotifene (INN-French)', 'Ketotifenum (INN-Latin)', 'Ketotifen [INN:BAN]', 'Ketotifeno (INN-Spanish)', '4,9-dihydro-4-(1-methyl-4-piperidinylidene)-10h-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one', 'Ketotifene fumarate', 'Ketotifin', 'MLS002222254', '116655-76-6', 'Alaway (TN)', 'CAS-34580-13-7', 'SMR001307257', '10-(1-methyl-4-piperidinylidene)-5H-benzo(1,2)cyclohepta(3,4-b)thiophen-4-one', '10-(1-methyl-4-piperidinylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one', '(R)-Ketotifen', '4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo(4,5)cyclohepta(1,2-b)thiophen-10-one', '(-)-Ketotifen', '4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo(4,5)-cyclohepta(1,2-b)thiophen-10-one', 'Spectrum_000426', 'Tocris-0784', 'KETOTIFEN [MI]', 'KETOTIFEN [HSDB]', 'Prestwick0_000371', 'Prestwick1_000371', 'Prestwick2_000371', 'Prestwick3_000371', 'Spectrum2_001198', 'Spectrum3_001382', 'Spectrum4_000805', 'Spectrum5_001395', 'KETOTIFEN [VANDF]', 'Lopac-K-2628', '4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one', 'KETOTIFEN [WHO-DD]', 'SCHEMBL4436', '10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one', '4-(1-Methyl-4-piperidylidene)-9-hydrobenzo[a]thiopheno[3,2-d][7]annulen-10-one', 'Lopac0_000706', 'Oprea1_335550', 'Oprea1_553550', 'BSPBio_000521', 'BSPBio_002964', 'KBioGR_001289', 'KBioSS_000906', 'BIDD:GT0509', 'DivK1c_000111', 'SPBio_001275', 'SPBio_002442', 'BPBio1_000575', 'GTPL7206', 'BDBM94597', 'cid_5282408', 'KBio1_000111', 'KBio2_000906', 'KBio2_003474', 'KBio2_006042', 'KBio3_002184', 'R06AX17', 'S01GX08', 'cid_45479747', 'NINDS_000111', 'DTXSID701019837', 'GLXC-25233', 'HMS2090F16', 'US9138431, KETOTIFEN', 'US9333199, KETOTIFEN', 'HY-B0157', 'Tox21_110176', 'BDBM50002087', 'AKOS000541268', 'Tox21_110176_1', 'CCG-204791', 'DB00920', 'SDCCGSBI-0050684.P005', 'IDI1_000111', 'NCGC00015580-01', 'NCGC00015580-02', 'NCGC00015580-03', 'NCGC00015580-04', 'NCGC00015580-05', 'NCGC00015580-06', 'NCGC00015580-07', 'NCGC00015580-09', 'NCGC00015580-10', 'NCGC00015580-11', 'NCGC00015580-13', 'NCGC00015580-23', 'NCGC00022572-02', 'NCGC00022572-04', 'NCGC00022572-05', '10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (2E)-2-butenedioate (1:1)', 'AC-15945', 'SBI-0050684.P004', 'CAS-34580-14-8', 'AB00053575', 'CS-0013637', 'NS00009685', 'D08105', 'F97963', 'AB00053575-21', 'AB00053575_22', 'AB00053575_23', 'A918910', 'EN300-18530986', 'L000753', 'SR-01000000175', 'Q2458673', 'SR-01000000175-7', 'BRD-K28936863-051-05-8', 'BRD-K28936863-051-18-1', '4,9-dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo', 'KETOTIFEN HYDROGEN FUMARATE IMPURITY E [EP IMPURITY]', '10-(1-methyl-4-piperidylidene)-5H-benzo[[?]:[?]]cyclohepta[[?]]thiophen-4-one', '10-(1-methyl-4-piperidylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one;maleate', '4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one', '4-(1-methyl-4-piperidylidene)-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-10(9H)-one', '4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one(Ketotifen)', '(Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one', '(Z)-but-2-enedioate;10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one', '2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0,3,7]tetradeca-1(10),3(7),4,11,13-pentaen-8-one', '2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one', '4,9-DIHYDRO-4-(1-METHYL-4-PIPERIDINYLIDENE)-10H-BENZO(4,5)CYCLOHEPTA(1,2-B)-THIOPEN-10-ONE', '4-(1-Methyl-4-piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one #', '4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one(Ketotifen hydrogen malate)', 'Ketotifen (fumarate)', '34580-14-8', 'ketotifen', 'Ketotifen (fumarate)', '34580-14-8']	309.118735	3.795560000000002	positive	mcedrug	pluskal_fda_drugs_5005_A3_id
HGVDHZBSSITLCT-JLJPHGGASA-N	HGVDHZBSSITLCT	CN1CCc2c(C1)sc(C(=O)NC1CC(C(=O)N(C)C)CCC1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	EDOXABAN	"['EDOXABAN', '480449-70-5', '912273-65-5', 'DU-176', 'UNII-NDU3J18APO', 'NDU3J18APO', 'DU-176b', 'CHEBI:85973', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide', 'CHEMBL1269025', 'HSDB 8406', 'DTXSID50197398', '480449-70-5 (free base)', 'EDOXABAN (MART.)', 'EDOXABAN [MART.]', ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", 'Edoxaban [USAN]', 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-((1S,2R,4S)-4- ((dimethylamino)carbonyl)- 2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-', 'Edoxaban [USAN:INN]', 'edoxabanum', 'Edoxaban (USAN/INN)', 'EDOXABAN [INN]', 'EDOXABAN [MI]', 'EDOXABAN [WHO-DD]', 'SCHEMBL330046', 'AMY508', 'GTPL7575', 'B01AF03', 'DTXCID60119889', 'HGVDHZBSSITLCT-JLJPHGGASA-N', 'EX-A5582', 'BDBM50328731', 'MFCD13195544', 's4429', 'AKOS005146069', 'CS-1331', 'DB09075', 'NCGC00378907-01', 'NCGC00378907-02', 'NCGC00378907-03', 'AC-35419', 'AS-35107', 'HY-10264', 'D09710', 'A860576', 'EN300-20605508', 'Q21011234', 'Z2301684749', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]ethanediamide"", 'N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide', ""N-(5-Chloro-2-pyridinyl)-N'-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]ethanediamide"", ""N-(5-Chloro-2-pyridinyl)-N'-[4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide;"", ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)"", ""N-(5-chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide"", 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5, 6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl) ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide', 'Edoxaban tosylate', '480449-71-6', 'Edoxaban tosilate', 'Edoxaban (tosylate)', 'DU 176b', 'Edoxaban tosylate [USAN]', 'edoxaban monotosylate', 'UNII-32W99UE810', 'CHEBI:85975', 'edoxaban p-toluenesulfonate', 'edoxaban 4-toluenesulfonate', '32W99UE810', 'DTXSID10197399', 'Edoxaban TsOH', 'Edoxaban tosylate (USAN)', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid"", ""Ethanediamide, N-(5-chloro-2-pyridinyl)-N'-((1S,2R,4S)-4-((dimethylamino)carbonyl)-2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-, mono(4-methylbenzenesulfonate)"", 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-((1S,2R,4S)-4-((dimethylamino)carbonyl)- 2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-, 4-methylbenzenesulfonate (1:1)', ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide, 4- methylbenzenesulfonate"", 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide 4-methylbenzenesulfonate', '4-methylbenzene-1-sulfonic acid--N(1)-(5-chloropyridin-2-yl)-N(2)-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-((5-methyl-4,5,6,7-tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carbonyl)amino)cyclohexyl)ethanediamide (1/1)', '4-methylbenzene-1-sulfonic acid--N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide (1/1)', 'SCHEMBL330918', 'EDOXABAN TOSYLATE [MI]', 'CHEMBL2105682', 'DTXCID70119890', 'ZLFZITWZOYXXAW-QXXZOGQOSA-N', 'EDOXABAN TOSILATE [WHO-DD]', 'BCP14472', 'HY-10264A', 'CS-1332', 'EDOXABAN TOSYLATE [ORANGE BOOK]', 'AC-32017', 'MS-31231', 'D11568', 'G13871', 'Edoxaban TsOH salt;DU-176b;DU 176b;DU176b', 'Q27158827', 'ETHANEDIAMIDE, N1-(5-CHLORO-2-PYRIDINYL)-N2-((1S,2R,4S)-4-((DIMETHYLAMINO)CARBONYL)- 2-(((4,5,6,7-TETRAHYDRO-5-METHYLTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)-, 4-METHYLBENZENESULPHONATE (1:1)', 'ETHANEDIAMIDE, N1-(5-CHLORO-2-PYRIDINYL)-N2-((1S,2R,4S)-4-((DIMETHYLAMINO)CARBONYL)-2-(((4,5,6,7-TETRAHYDRO-5-METHYLTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)-, 4-METHYLBENZENESULFONATE (1:1)', 'ETHANEDIAMIDE, N1-(5-CHLORO-2-PYRIDINYL)-N2-((1S,2R,4S)-4-((DIMETHYLAMINO)CARBONYL)-2-(((4,5,6,7-TETRAHYDRO-5-METHYLTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)-, 4-METHYLBENZENESULPHONATE (1:1)', ""N-(5-CHLOROPYRIDIN-2-YL)-N'-((1S,2R,4S)-4-(N,N-DIMETHYLCARBAMOYL)-2-(5-METHYL-4,5,6,7- TETRAHYDRO(1,3)THIAZOLO(5,4-C)PYRIDINE-2-CARBOXAMIDO)CYCLOHEXYL)OXAMIDE, 4- METHYLBENZENESULPHONATE"", ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide, 4-methylbenzenesulfonate"", ""N-(5-CHLOROPYRIDIN-2-YL)-N'-((1S,2R,4S)-4-(N,N-DIMETHYLCARBAMOYL)-2-(5-METHYL-4,5,6,7-TETRAHYDRO(1,3)THIAZOLO(5,4-C)PYRIDINE-2-CARBOXAMIDO)CYCLOHEXYL)OXAMIDE, 4-METHYLBENZENESULPHONATE"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide p-toluenesulfonic acid"", 'EDOXABAN', 'Edoxaban (tosylate)', '480449-71-6']"	547.176851	0.7448600000000015	both	mcedrug	pluskal_fda_drugs_5005_A3_id
KGSXMPPBFPAXLY-UHFFFAOYSA-N	KGSXMPPBFPAXLY	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	Azilsartan	"['Azilsartan', '147403-03-0', 'TAK-536', 'TAK 536', 'UNII-F9NUX55P23', 'F9NUX55P23', 'TAK536', 'CHEBI:68850', 'HSDB 8208', 'Azilsartan (TAK-536)', 'CHEMBL57242', 'DTXSID70163712', ""1H-Benzimidazole-7-carboxylic acid, 1-[[2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl]-2-ethoxy-"", ""2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid"", 'AZILSARTAN (MART.)', 'AZILSARTAN [MART.]', ""1H-Benzimidazole-7-carboxylic acid, 1-((2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol- 3-yl)(1,1'-biphenyl)-4-yl)methyl)-2-ethoxy-"", ""2-Ethoxy-1-((2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-biphenyl-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylic acid"", '2-ethoxy-3-[[4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid', ""2-ETHOXY-1-((2'-(5-OXO-2,5-DIHYDRO-1,2,4-OXADIAZOL-3-YL)BIPHENYL-4-YL)METHYL)-1H-BENZIMIDAZOLE-7-CARBOXYLIC ACID"", '2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid', ""2-Ethoxy-3-[2'-(5-oxo-4,5-dihydro-[1,2,4]oxadiazol-3-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", 'Azilsartan [USAN]', 'Azilsartan [USAN:INN]', 'Azilva', ""2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid"", 'Azilsartan- Bio-X', 'Azilsartan free acid', 'Azilva (TN)', 'AZILSARTAN [MI]', 'AZILSARTAN [INN]', 'AZILSARTAN [JAN]', 'AZILSARTAN [VANDF]', 'AZILSARTAN [WHO-DD]', ""2-Ethoxy-1-[[2'-(4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid"", 'Azilsartan (JAN/USAN/INN)', 'SCHEMBL167538', 'GTPL6901', 'Azilsartan, >=98% (HPLC)', 'DTXCID1086203', 'AMY4360', 'KGSXMPPBFPAXLY-UHFFFAOYSA-N', 'HMS3651J16', 'HMS3747I09', 'BCP03826', 'WDC59945', 'BDBM50055441', 'CX1016', 'MFCD00916395', 'MFCD20278186', 's3046', 'AKOS007930882', 'AKOS024458220', 'AM84439', 'BCP9000002', 'CCG-269296', 'CS-1396', 'KS-5381', 'SB20804', 'NCGC00386206-03', 'NCGC00386206-04', ""1-[[2'-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl]-2-ethoxy-1H-benzimidazole-7-carboxylic Acid"", 'AC-25912', 'BA164233', 'HY-14914', 'SY025841', 'BCP0726000135', 'FT-0662457', 'FT-0662458', 'NS00004259', 'SW219493-1', 'D08864', 'AB01566867_01', 'EN300-6482027', 'L001451', 'Q27074832', 'Z1575099375', ""1-[[2'-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl) [1,1'-biphenyl]-4-yl]methyl]-2-ethoxy-1H-benzimidazole-7-carboxylic acid"", ""2-Ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methyl)- 1H-benzimidazole-7-carboxylic acid"", '2-Ethoxy-1-[[2 inverted exclamation mark -(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid', ""2-Ethoxy-1-[[2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid"", ""2-Ethoxy-1-[[2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl4-yl]methyl]benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-{[2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid"", ""2-Ethoxy-3-[2''-(5-oxo-4,5-dihydro-[1,2,4]oxadiazol-3-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", 'Azilsartan', 'Azilsartan', '147403-03-0']"	456.14337	3.331400000000001	both	mcedrug	pluskal_fda_drugs_5005_A3_id
SPPTWHFVYKCNNK-FQEVSTJZSA-N	SPPTWHFVYKCNNK	O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1	O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1	bentiromide	['bentiromide', '37106-97-1', 'BZ-TYR-4-ABZ-OH', 'Btpaba', 'Chymex', 'Bentiromido', 'Bentiromidum', 'BTPABA, PFT', 'Btpaba Pft', 'Bentiromidum [INN-Latin]', 'Bentiromido [INN-Spanish]', 'BTPABAPFT', 'BTPABA-PFT', 'Benzoyltyrosyl-p-aminobenzoic acid', 'E-2663', 'CHEBI:31263', '239IF5W61J', 'N-Benzoyl-L-tyrosyl-p-aminobenzoic acid', '(S)-p-(alpha-Benzamido-p-hydroxyhydrocinnamamido)benzoic acid', '4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid', 'PFT', '(S)-4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid', '4-[(2S)-3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]benzoic acid', 'Benzoic acid, 4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)-, (S)-', 'p-((N-Benzoyl-L-tyrosin)amido)benzoic acid', '(S)-4-(2-benzamido-3-(4-hydroxyphenyl)propanamido)benzoic acid', 'BRN 2910938', 'Ro 11-7891', 'UNII-239IF5W61J', '4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid', 'Bentiromide [USAN:BAN:INN:JAN]', 'Bentiromide [USAN:INN:BAN:JAN]', 'EINECS 253-349-8', 'BT-PABA', 'BENTIROMIDE [MI]', 'BENTIROMIDE [INN]', 'BENTIROMIDE [JAN]', 'BENTIROMIDE [USAN]', 'BENTIROMIDE [VANDF]', 'E 2663', 'BENTIROMIDE [MART.]', 'BENTIROMIDE [WHO-DD]', '(S)-p-(.alpha.-Benzamido-p-hydroxyhydrocinnamamido)benzoic acid', 'SCHEMBL151634', 'CHEMBL1200368', 'DTXSID2048377', 'BENTIROMIDE [ORANGE BOOK]', 'HY-B1493', 'N-benzoyl-L-tyrosyl-p-aminobenzoate', 'MFCD00055768', 's4388', 'AKOS040741308', 'CCG-268691', 'DB00522', '4-(N-Benzoyl-L-tyrosyl)aminobenzoicacid', '4-(N-Benzoyl-L-tyrosyl)aminobenzoic acid', '4-(N-benzoyl-L-tyrosylamino)benzoic acid', 'MS-26906', '4-[(N-benzoyl-L-tyrosyl)amino]benzoic acid', 'CS-0013190', 'SW219774-1', 'AB01566933_01', 'Q793082', 'SR-01000883958', 'SR-01000883958-1', '(4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid', 'bentiromide', 'Bentiromide', '37106-97-1']	404.137222	2.06305	both	mcedrug	pluskal_fda_drugs_5005_A4_id
GAZGHCHCYRSPIV-UHFFFAOYSA-N	GAZGHCHCYRSPIV	Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1	Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1	Morinidazole	['Morinidazole', '92478-27-8', 'Morponidazole', 'TUPWG40JAL', '1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-3-morpholinopropan-2-ol', '(+/-)-1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-3-morpholinopropan-2-ol', '1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-ol', '1-(2-methyl-5-nitro-1H-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol', 'UNII-TUPWG40JAL', 'MORPONIDAZOLE [INN]', 'MORINIDAZOLE [WHO-DD]', 'CHEMBL3884248', 'DTXSID201031280', 'Morinidazole, trade name: Lingda(R)', 'AKOS040733770', 'CS-5058', 'DB15098', 'NCGC00485480-01', 'HY-15781', 'MS-23827', 'F85285', 'EN300-6504759', 'Z1516471620', 'Morinidazole', 'Morinidazole', '92478-27-8']	270.132805	-0.6424999999999992	positive	mcedrug	pluskal_fda_drugs_5005_A4_id
VWPOSFSPZNDTMJ-UHFFFAOYSA-N	VWPOSFSPZNDTMJ	CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2	CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2	42200-33-9	['42200-33-9', 'Solgol', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol', 'Anabet', 'CHEMBL521606', 'SQ 11725', 'Corgard;Solgol', '2,3-cis-1,2,3,4-Tetrahydro-5-((2-hydroxy-3-tert-butylamino)propoxy)-2,3-naphthalenediol', '2,3-Naphthalenediol, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydro-', '5-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-1,2,3,4-tetrahydro-2,3-naphthalenediol', 'SMR000304369', '5-(3-(tert-butylamino)-2-hydroxypropoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol', '2,3-Naphthalenediol, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1,2,3,4-tetrahydro-', 'Corzide (Salt/Mix)', 'Nadololum [INN-Latin]', 'Prestwick3_000818', 'Oprea1_423217', 'BSPBio_000715', 'MLS001333998', 'MLS001333999', 'MLS002154017', 'BPBio1_000787', 'CCRIS 1048', 'SCHEMBL1134022', 'CHEBI:91985', 'HSDB 6532', 'HMS1607C05', 'HMS2097D17', 'HMS2231K13', 'HMS3369O18', 'HMS3372J01', 'HY-B0804', 'EINECS 255-706-3', 'BDBM50237606', 'ZB1799', 'Nadolol [USAN:USP:INN:BAN:JAN]', 'AKOS001483026', 'AKOS021983735', 'NSC 758430', 'NCGC00018270-02', 'NCGC00018270-03', 'NCGC00021623-02', 'NCGC00095034-01', 'NCGC00095034-02', 'LS-14606', 'AB00513927', 'CS-0012452', 'EN300-295998', 'L000661', 'SR-01000106183', 'SR-01000106183-1', 'BRD-A97454584-001-02-0', 'Q27163784', '5-(2-hydroxy-3-t-butylamino-propoxy)tetralin-2,3-diol', '5-[3-(tert-Butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-2,3-naphthalenediol, cis-', 'Nadolol', '42200-33-9', 'Nadolol', '42200-33-9']	309.194008	0.0629699999999992	positive	mcedrug	pluskal_fda_drugs_5005_A4_id
IPOKCKJONYRRHP-UHFFFAOYSA-N	IPOKCKJONYRRHP	O=C(O)CCNC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)cc2)cc1	O=C(O)CCNC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)cc2)cc1	BALSALAZIDE	['BALSALAZIDE', '80573-04-2', 'Balsalazido', 'Balsalazida', 'Balsalazidum', 'Balsalazidum [Latin]', 'Balsalazida [Spanish]', 'Balsalazido [Spanish]', 'Balsalazide Disodium', 'Colazal', '(E)-5-((4-((2-Carboxyethyl)carbamoyl)phenyl)diazenyl)-2-hydroxybenzoic acid', 'Colazide', '(E)-5-((4-(((2-Carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid', 'Balsalazide (INN)', 'CHEBI:267413', 'Balsalazide-d3DisodiumSalt', 'P80AL8J7ZP', 'DTXSID7040653', '(E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid', '5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid', '5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid', 'Giazo', '3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid', 'NCGC00164634-01', 'BALSALAZIDE [INN]', 'Balsalazide [INN:BAN]', 'DTXCID5020653', '5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid', '(E)-5-[[[-4-(2-Carboxyethyl)aminocarbonyl]phenyl]azo]-2-hydroxybenzoic acid', '5-((4-((2-carboxyethyl)carbamoyl)phenyl)diazenyl)-2-hydroxybenzoic acid', 'CAS-80573-04-2', 'UNII-P80AL8J7ZP', '5-({4-[(2-Carboxyethyl)carbamoyl]phenyl}diazenyl)-2-hydroxybenzoic acid', 'BALSALAZIDE [MI]', 'BALSALAZIDE [VANDF]', 'BALSALAZIDE [WHO-DD]', 'MLS001424257', 'BIDD:GT0772', 'SCHEMBL118300', 'SCHEMBL138311', 'SCHEMBL142548', 'CHEMBL1201346', 'CHEMBL1208641', 'SCHEMBL15841310', 'CHEBI:94605', 'GTPL11569', 'DTXSID50861027', 'IPOKCKJONYRRHP-UHFFFAOYSA-N', 'HMS2052K19', 'HMS2233C19', 'HMS3369E09', 'HMS3394K19', 'HY-B0667', 'Tox21_112252', 'BDBM50565694', 'MFCD00868204', 's4842', '3-tert-butylsulfanylpyridin-4-ylamine', '5-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl)-2-hydroxybenzoic acid', 'AKOS015892568', 'Tox21_112252_1', 'AC-8500', 'CCG-101140', 'DB01014', 'KS-5215', 'NC00390', 'Benzoic acid, 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, (E)-', 'NCGC00164634-02', '399030-81-0', 'AS-17568', 'SMR000469221', 'NS00038077', 'D07488', 'EN300-119538', 'F85019', 'AB01209737-01', 'A839951', 'Q347337', 'Q-200671', 'Q27166431', '5-[4-(2-Carboxyethylcarbamoyl)phenylazo]salicylic acid', 'Bacitracin zinc, Antibiotic for Culture Media Use Only', 'Z2588038982', '(E)-5-((4-(2-carboxyethylcarbamoyl)phenyl)diazenyl)-2-hydroxybenzoic acid', 'BENZOIC ACID, 5-((4-(((2-CARBOXYETHYL)AMINO)CARBONYL)PHENYL)AZO)-2-HYDROXY-', 'Benzoic acid, 5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-', '(3E)-3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid', '3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid', '3-[[4-[(2-carboxyethylamino)-oxomethyl]phenyl]hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid', 'BALSALAZIDE', 'Balsalazide', '80573-04-2']	357.096085	1.37725	both	mcedrug	pluskal_fda_drugs_5005_A4_id
ISAOCJYIOMOJEB-UHFFFAOYSA-N	ISAOCJYIOMOJEB	O=C(c1ccccc1)C(O)c1ccccc1	O=C(c1ccccc1)C(O)c1ccccc1	BENZOIN	['BENZOIN', '119-53-9', '2-Hydroxy-1,2-diphenylethanone', '2-Hydroxy-2-phenylacetophenone', 'Benzoylphenylcarbinol', 'DL-BENZOIN', 'Ethanone, 2-hydroxy-1,2-diphenyl-', '579-44-2', 'alpha-Hydroxybenzyl phenyl ketone', 'Phenylbenzoyl carbinol', '(+-)-Benzoin', '2-hydroxy-1,2-diphenylethan-1-one', 'alpha-Hydroxy-alpha-phenylacetophenone', 'Aerozoin', 'Phenyl-alpha-hydroxybenzyl ketone', 'desyl alcohol', 'FEMA No. 2132', 'NCI-C50011', 'Acetophenone, 2-hydroxy-2-phenyl-', '9000-72-0', 'NSC 8082', 'Wy 42956', 'Hydroxy-2-phenyl acetophenone', '2-hydroxy-1,2-diphenyl-ethanone', 'NSC-8082', 'MFCD00004496', 'a-Hydroxybenzyl phenyl ketone', '(S)-(+)-Benzoin', 'CHEMBL190677', 'L7J6A1NE81', 'DTXSID1020144', 'CHEBI:17682', 'Phenyl-.alpha.-hydroxybenzyl ketone', 'Ketone, .alpha.-hydroxybenzyl phenyl', 'NCGC00091396-02', '.alpha.-Hydroxy-.alpha.-phenylacetophenone', 'Ethanone, 2-hydroxy-1,2-diphenyl-, (A+/-)-', 'DTXCID10144', 'CCRIS 75', 'CAS-119-53-9', '(RS)-Benzoin', 'Benzoin (VAN)', 'HSDB 384', 'Ketone, alpha-hydroxybenzyl phenyl', 'EINECS 204-331-3', 'EINECS 209-441-5', 'Fenyl-alpha-hydroxybenzylketon [Czech]', 'benzoine', 'BRN 0391839', 'UNII-L7J6A1NE81', 'Fenyl-alpha-hydroxybenzylketon', 'WY-42956', 'AI3-00851', 'Benzoin absolute', 'CCRIS 9123', 'DL-Benzoin; Desyl alcohol;(+/-)-2-Hydroxy-2-phenylacetophenone', '2-hydroxy-1,2-diphenyl ethanone', 'Alpha-hydroxy-a-phenylacetophenone', 'PhCH(OH)COPh', 'PhCOCH(OH)Ph', 'Benzoin, 98%', '(+/-)-benzoin', '(1)-2-Hydroxy-1,2-diphenylethan-1-one', 'Benzoin, >=98%', 'BENZOIN [MI]', '(.+/-.)-Benzoin', 'WLN: QYR&VR', 'SCHEMBL145', 'EC 204-331-3', 'Hyperabsolute benzoin, Siam', 'Benzoin, analytical standard', 'Oprea1_687165', '4-08-00-01279 (Beilstein Handbook Reference)', 'MLS002152893', 'a-Hydroxy-a-phenylacetophenone', 'FEMA No. 2133', '2-hydroxy-2-phenyl-acetophenone', 'BENZOIN, (+/-)-', 'Fenyl-.alpha.-hydroxybenzylketon', 'BDBM22728', 'FEMA 2132', 'HSDB 1929', 'NSC8082', 'alpha -Hydroxybenzyl phenyl ketone', 'HMS3039I03', 'Phenyl-alpha -hydroxybenzyl ketone', '.alpha.-Hydroxybenzyl phenyl ketone', 'HY-B1550', 'Tox21_111126', 'Tox21_201888', 'Tox21_302790', 'AKOS000118894', 'AKOS016038141', 'Tox21_111126_1', '2-Hydroxy-1,2-diphenylethanone, 9CI', 'Benzoin 100 microg/mL in Acetonitrile', 'CS-W020562', 'DB14020', 'alpha -Hydroxy-alpha -phenylacetophenone', 'NCGC00091396-01', 'NCGC00091396-03', 'NCGC00091396-05', 'NCGC00256433-01', 'NCGC00259437-01', 'AC-11139', 'Benzoin, Vetec(TM) reagent grade, 98%', 'BS-14748', 'SMR001224505', 'B0079', 'B0222', 'Benzoin Zone Refined (number of passes:40)', 'Benzoin, purified by sublimation, >=99.5%', 'NS00001432', 'EN300-18095', 'C01408', 'D77908', '(+/-)-2-HYDROXY-1,2-DIPHENYLETHANONE', 'A804309', 'AE-848/06163047', 'Ethanone, 2-hydroxy-1,2-diphenyl-, (.+/-.)-', 'Q426819', 'SR-01000854680', 'J-004149', 'J-509605', 'SR-01000854680-2', 'Z57160197', 'F0001-0307', 'DL-Benzoin; Desyl alcohol;()-2-Hydroxy-2-phenylacetophenone', 'Ethanone, 2-hydroxy-1,2-diphenyl-,  mixt. with aloe, storax and Tolu Balsam, tincture', 'BENZOIN', 'Benzoin', '119-53-9']	212.08373	2.493480000000001	missing	mcedrug	pluskal_fda_drugs_5005_A4_id
HGVDHZBSSITLCT-JLJPHGGASA-N	HGVDHZBSSITLCT	CN1CCc2c(C1)sc(C(=O)NC1CC(C(=O)N(C)C)CCC1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	EDOXABAN	"['EDOXABAN', '480449-70-5', '912273-65-5', 'DU-176', 'UNII-NDU3J18APO', 'NDU3J18APO', 'DU-176b', 'CHEBI:85973', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide', 'CHEMBL1269025', 'HSDB 8406', 'DTXSID50197398', '480449-70-5 (free base)', 'EDOXABAN (MART.)', 'EDOXABAN [MART.]', ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", 'Edoxaban [USAN]', 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-((1S,2R,4S)-4- ((dimethylamino)carbonyl)- 2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-', 'Edoxaban [USAN:INN]', 'edoxabanum', 'Edoxaban (USAN/INN)', 'EDOXABAN [INN]', 'EDOXABAN [MI]', 'EDOXABAN [WHO-DD]', 'SCHEMBL330046', 'AMY508', 'GTPL7575', 'B01AF03', 'DTXCID60119889', 'HGVDHZBSSITLCT-JLJPHGGASA-N', 'EX-A5582', 'BDBM50328731', 'MFCD13195544', 's4429', 'AKOS005146069', 'CS-1331', 'DB09075', 'NCGC00378907-01', 'NCGC00378907-02', 'NCGC00378907-03', 'AC-35419', 'AS-35107', 'HY-10264', 'D09710', 'A860576', 'EN300-20605508', 'Q21011234', 'Z2301684749', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]ethanediamide"", 'N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide', ""N-(5-Chloro-2-pyridinyl)-N'-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]ethanediamide"", ""N-(5-Chloro-2-pyridinyl)-N'-[4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide;"", ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)"", ""N-(5-chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide"", 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5, 6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl) ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide', 'EDOXABAN', 'Edoxaban', '480449-70-5']"	547.176851	0.7448600000000015	both	mcedrug	pluskal_fda_drugs_5005_A4_id
WHBIGIKBNXZKFE-UHFFFAOYSA-N	WHBIGIKBNXZKFE	CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1	CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1	Delavirdine	['Delavirdine', '136817-59-9', 'Rescriptor', 'Delavirdine [INN]', 'u-90152', 'N-(2-(4-(3-(Isopropylamino)pyridin-2-yl)piperazine-1-carbonyl)-1H-indol-5-yl)methanesulfonamide', 'U 90152', 'Delavirdine (INN)', '2-(4-(5-Methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine', 'DLV', 'N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide', 'DOL5F9JD3E', '1-(3-((1-Methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine', 'CHEMBL593', 'N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide', 'DTXSID6022892', 'CHEBI:119573', '(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE', 'NCGC00168776-01', 'BHAP-U 90152', 'U 90152;BHAP-U 90152', '(N-[2-[4-[3-(1-methylethylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl] methanesulfonamide)', 'N-(2-(1-(3-(isopropylamino)pyridin-2-yl)piperazine-4-carbonyl)-1H-indol-5-yl)methanesulfonamide', 'N-[2-(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazine-1-carbonyl)-1H-indol-5-yl]methanesulfonamide', 'N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide', 'DTXCID302892', 'UNII-DOL5F9JD3E', 'Rescriptor (TM)', 'N-[2-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide', 'CAS-136817-59-9', 'C22H28N6O3S', 'Delavirdine (*Mesylate salt*)', 'SR-05000001471', 'U90152S (*Mesylate salt*)', 'PNU-90152-T', 'Delavirdine(U-90152) & .a.IFN', 'DELAVIRDINE [MI]', 'DELAVIRDINE [VANDF]', 'U90152', 'SCHEMBL34420', 'DELAVIRDINE [WHO-DD]', 'BDBM1944', 'GTPL12674', 'HMS2089F20', 'HMS3713A14', 'BCP08068', 'Tox21_112637', 'AKOS015965076', 'Tox21_112637_1', 'CS-1660', 'DB00705', 'DT-0031', 'NCGC00168776-02', 'NCGC00168776-03', 'NCGC00168776-10', 'HY-10571', 'N-{2-[(4-{3-[(1-methylethyl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide', 'FT-0603115', 'NS00071587', 'C06941', 'D07782', 'AB01275468-01', 'EN300-7442125', 'Q370244', 'J-006916', 'SR-05000001471-1', 'N-{2-[(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide', 'Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]- & alpha-Interferon', 'Delavirdine (mesylate)', '147221-93-0', 'Delavirdine', 'Delavirdine (mesylate)', '147221-93-0']	456.19436	1.0921400000000014	both	mcedrug	pluskal_fda_drugs_5005_A4_id
SESFRYSPDFLNCH-UHFFFAOYSA-N	SESFRYSPDFLNCH	O=C(OCc1ccccc1)c1ccccc1	O=C(OCc1ccccc1)c1ccccc1	BENZYL BENZOATE	['BENZYL BENZOATE', '120-51-4', 'Ascabiol', 'Benylate', 'Benzoic acid benzyl ester', 'Benzoic acid, phenylmethyl ester', 'Novoscabin', 'Scabiozon', 'Scabitox', 'Benzoic acid, benzyl ester', 'Scobenol', 'Phenylmethyl benzoate', 'Ascabin', 'Scabagen', 'Benzyl phenylformate', 'Benzylets', 'Colebenz', 'Peruscabin', 'Scabanca', 'Scabide', 'Vanzoate', 'Benzyl benzenecarboxylate', 'benzylbenzoate', 'Antiscabiosum', 'Venzonate', 'Benzylis benzoas', 'Peruscabina', 'Benzylbenzenecarboxylate', 'Benzyl alcohol benzoic ester', 'Benzylum benzoicum', 'BENZYL-D5 BENZOATE', 'Benzoesaeurebenzylester', 'FEMA Number 2138', 'Benzyl benzoate (natural)', 'Benzylester kyseliny benzoove', 'NSC 8081', 'BENZOIC ACID PHENYLMETHYLESTER', 'Acarobenzyl', 'FEMA No. 2138', 'Benzevan', 'HSDB 208', 'NSC-8081', '347840-01-1', 'EINECS 204-402-9', 'EPA Pesticide Chemical Code 009501', 'UNII-N863NB338G', 'BRN 2049280', 'DTXSID8029153', 'CHEBI:41237', 'AI3-00523', 'N863NB338G', 'Benzyl benzoate [USP:JAN]', 'CHEMBL1239', 'BENZYLOXY PHENYL KETONE', 'DTXCID809153', 'EC 204-402-9', '4-09-00-00307 (Beilstein Handbook Reference)', 'MFCD00003075', 'NCGC00094981-03', 'Benzyl benzoate (USP:JAN)', 'BENZYL BENZOATE (II)', 'BENZYL BENZOATE [II]', 'BENZYL BENZOATE (MART.)', 'BENZYL BENZOATE [MART.]', 'Caswell No. 082', 'BENZYL BENZOATE (USP-RS)', 'BENZYL BENZOATE [USP-RS]', 'Acarosan', 'Venzoate', 'Benzyl benzoate, analytical standard', 'BENZYL BENZOATE (EP IMPURITY)', 'BENZYL BENZOATE [EP IMPURITY]', 'BENZYL BENZOATE (EP MONOGRAPH)', 'BENZYL BENZOATE (USP IMPURITY)', 'BENZYL BENZOATE [EP MONOGRAPH]', 'BENZYL BENZOATE [USP IMPURITY]', 'BENZYL BENZOATE (USP MONOGRAPH)', 'BENZYL BENZOATE [USP MONOGRAPH]', 'Benzoate de benzyle', 'BZM', 'CAS-120-51-4', 'SMR000471875', 'Benzylester kyseliny benzoove [Czech]', 'Bengal', 'benzyl-benzoate', 'Benzyl benzoat', '1dzm', 'Benylate (TN)', 'Benzoesaurebenzylester', 'Spectrum_001240', 'Benzoic acid-benzyl ester', 'Spectrum2_000532', 'Spectrum3_001757', 'Spectrum4_000773', 'Spectrum5_001128', 'WLN: RVO1R', 'Benzyl benzoate, >=99%', 'SCHEMBL3038', 'BENZYL BENZOATE [MI]', 'BSPBio_003494', 'KBioGR_001186', 'KBioSS_001720', 'MLS001066412', 'MLS001336003', 'MLS001336004', 'BENZYL BENZOATE [FCC]', 'BENZYL BENZOATE [JAN]', 'DivK1c_000204', 'SPECTRUM1503002', 'SPBio_000543', 'Benzyl benzoate (JP17/USP)', 'BENZYL BENZOATE [FHFI]', 'BENZYL BENZOATE [HSDB]', 'BENZYL BENZOATE [INCI]', 'BENZOIC ACID,BENZYL ESTER', 'HMS500K06', 'KBio1_000204', 'KBio2_001720', 'KBio2_004288', 'KBio2_006856', 'KBio3_002714', 'BENZYL BENZOATE [WHO-DD]', 'BENZYL BENZOATE [WHO-IP]', 'NSC8081', 'NINDS_000204', 'HMS1921P16', 'HMS2092F20', 'HMS2269D24', 'Pharmakon1600-01503002', 'HY-B0935', 'Tox21_111372', 'Tox21_201337', 'Tox21_303418', 'BDBM50134035', 'CCG-39578', 'NSC758204', 's4599', 'BENZYL BENZOATE [ORANGE BOOK]', 'AKOS003495939', 'Benzyl benzoate, >=99%, FCC, FG', 'Tox21_111372_1', 'DB00676', 'NSC-758204', 'BENZYLIS BENZOAS [WHO-IP LATIN]', 'IDI1_000204', 'Benzyl benzoate, for synthesis, 99.0%', 'NCGC00094981-01', 'NCGC00094981-02', 'NCGC00094981-04', 'NCGC00094981-05', 'NCGC00094981-07', 'NCGC00257502-01', 'NCGC00258889-01', 'AC-17033', 'LS-14279', 'SBI-0051748.P002', 'B0064', 'FT-0622708', 'inverted exclamation markY99%, refined grade', 'NS00006239', 'Benzyl benzoate, natural, >=99%, FCC, FG', 'Benzyl benzoate, ReagentPlus(R), >=99.0%', 'Benzyl benzoate, SAJ first grade, >=98.0%', 'Benzyl benzoate, tested according to Ph.Eur.', 'A19449', 'Benzyl benzoate, SAJ special grade, >=99.0%', 'D01138', 'AB00052298_07', 'Benzyl benzoate, Vetec(TM) reagent grade, 98%', 'EN300-7323193', 'Benzyl benzoate, meets USP testing specifications', 'Q413755', 'SR-01000763773', 'Benzoic acid-benzyl ester 5000 microg/mL in Hexane', 'Q-200696', 'SR-01000763773-2', 'BRD-K52072429-001-06-1', 'Z19825582', 'Benzoic acid-benzyl ester 100 microg/mL in Acetonitrile', 'Benzoic acid benzyl ester; Benzoic acid phenylmethyl ester', 'Benzyl benzoate, certified reference material, TraceCERT(R)', 'Benzyl benzoate, United States Pharmacopeia (USP) Reference Standard', 'Benzyl benzoate, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H', 'BENZYL BENZOATE', 'Benzyl benzoate', '120-51-4']	212.08373	2.9341800000000013	missing	mcedrug	pluskal_fda_drugs_5005_A5_id
IVTVGDXNLFLDRM-HNNXBMFYSA-N	IVTVGDXNLFLDRM	Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1	Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2)[nH]1	Raltitrexed	['Raltitrexed', '112887-68-0', 'Raltitrexed', 'Raltitrexed', '112887-68-0']	458.126005	1.90395	both	mcedrug	pluskal_fda_drugs_5005_A5_id
CJBJHOAVZSMMDJ-HEXNFIEUSA-N	CJBJHOAVZSMMDJ	CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1	Darunavir	['Darunavir', '206361-99-1', 'TMC114', 'TMC-114', 'Prezista', 'UIC-94017', 'TMC 114', 'Darunavirum', 'Darunavirum [INN-Latin]', 'Derunavir', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', 'UIC 94017', '(-)-DARUNAVIR', 'CHEMBL1323', '(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE', 'DTXSID0046779', 'CHEBI:367163', 'MFCD09260006', 'TMC-41629', 'YO603Y8113', 'N-((1S,2R)-3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide', 'Darunavir [USAN]', 'NCGC00168773-01', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester', '{(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester', 'Carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester', 'DRV', 'Prezista(TM)', 'Darunavir [INN]', '(3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate', 'AIDS073035', 'Darunavir (USAN/INN)', 'Darunavir [USAN:INN:BAN]', 'Prezista Naive', 'Darunavir?', 'UNII-YO603Y8113', 'HSDB 7788', '2idw', '2ien', '3bvb', '3cyw', '3ekt', '3ggu', '3lzs', '3lzu', '3lzv', '3ogp', '3pwm', '3qoz', '3tkw', '3ttp', '4hla', 'Darunavir (DRV)', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate', 'TMC41629', 'TMC 41629', 'UIC-96017', '2f8g', '2hs1', '2hs2', '3d1z', '3so9', '3t3c', '3u7s', '4ll3', 'DARUNAVIR [MI]', 'DARUNAVIR [HSDB]', 'DARUNAVIR [VANDF]', 'DARUNAVIR [MART.]', 'DRV & AAG', 'DRV & HSA', 'DARUNAVIR [WHO-DD]', 'DARUNAVIR [EMA EPAR]', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', 'SCHEMBL118546', 'AMY373', 'BDBM8125', 'UIC-940T', 'DARUNAVIR [ORANGE BOOK]', 'Darunavir, >=98% (HPLC)', 'DTXCID8026779', 'GTPL11243', '2f80', '2f81', '3d20', '3s53', '3s54', 'CJBJHOAVZSMMDJ-HEXNFIEUSA-N', 'HMS3715I13', '(3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ((2S,3R)-4-((4-AMINO-N-ISOBUTYLPHENYL)SULFONAMIDO)-3-HYDROXY-1-PHENYLBUTAN-2-YL)CARBAMATE', 'EX-A4009', 'Tox21_112634', 'Darunavir & alpha1-acid glycoprotein', 'MC-114', 's5250', '206361-99-1 (free)', 'AKOS015966592', 'BCP9000587', 'CCG-269991', 'CS-0749', 'DB01264', 'KS-1469', 'NCGC00388284-07', 'NCGC00388284-08', 'NCGC00388284-10', 'NCGC00388284-12', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate', 'AC-26778', 'HY-17040', 'BCP0726000058', 'CAS-206361-99-1', 'NS00000472', 'D03656', 'AB01565837_02', 'EN300-20600172', 'J-013483', 'Q3765251', 'Z2301684748', '3-(4-AMINO-PHENOXY)-PYRROLIDINE-1-CARBOXYLICACIDTERT-BUTYLESTER', '((1S,2R)-3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-carbamic acid (3R,3aS,6aR)-hexahydrofurano(2,3-b)furan-3-yl ester', '((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-CARBAMIC ACID (3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ESTER', '(3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(ISOBUTYL)AMINO)-1-BENZYL-2-HYDROXYPROPYL)CARBAMATE', '(3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(sup 1)-isobutylsulfanilamido)propyl)carbamate', '(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', '[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenyl-methyl)propyl]carabamic acid (3R,3aS,6aR)-hexahydrofuro[2,3-b]-furan-3-yl ester', '[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3R,3aS,6aR)-hexahydrofurano(2,3-b)furan-3-yl ester', 'Darunavir (Ethanolate)', '635728-49-3', 'Darunavir', 'Darunavir (Ethanolate)', '635728-49-3']	547.235222	1.8319700000000008	both	mcedrug	pluskal_fda_drugs_5005_A5_id
JTUQXGZRVLWBCR-UHFFFAOYSA-N	JTUQXGZRVLWBCR	CC(COc1ccccc1Cc1ccccc1)N1CCCCC1	CC(COc1ccccc1Cc1ccccc1)N1CCCCC1	Benproperine	['Benproperine', '2156-27-6', 'Pirexyl', 'Cofrel', 'Benproperine [INN]', '1-(2-(2-Benzylphenoxy)-1-methylethyl)piperidine', '3AA6IZ48YK', '1-[1-(2-benzylphenoxy)propan-2-yl]piperidine', 'Benproperine (INN)', 'ASA 158/5 [AS PHOSPHATE]', '1-(1-(2-benzylphenoxy)propan-2-yl)piperidine', 'Benproperinum [INN-Latin]', 'Bemproperina [INN-Spanish]', 'Bemproperina', 'Benproperin', 'Benproperinum', 'benproper-inum', 'Cofrel (TN)', 'BRN 1258822', 'PIPERIDINE,1-[1-METHYL-2-[2-(PHENYLMETHYL)PHENOXY]ETHYL]-', 'BENPROPERINE [MI]', 'UNII-3AA6IZ48YK', 'BENPROPERINE [MART.]', 'BENPROPERINE [WHO-DD]', 'SCHEMBL142207', 'CHEMBL2105910', 'ASA 158/5 FREE BASE', 'ASA-158/5 FREE BASE', 'CHEBI:94380', '1-(2-(2-Benzilfenossi)-1-metiletil)-piperidina [Italian]', 'DTXSID10862853', 'JTUQXGZRVLWBCR-UHFFFAOYSA-N', '1-(1-Methyl-2-((alpha-phenyl-o-tolyl)oxy)ethyl)piperidine', 'Piperidine, 1-(1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-', 'Piperidine, 1-(1-methyl-2-((alpha-phenyl-o-tolyl)oxy)ethyl)-', 'AKOS015962139', 'DB13309', 'MRF-0000197', 'AC-15848', 'FT-0707238', 'NS00000607', 'D07512', 'AB00698314-05', '1-(2-(2-Benzilfenossi)-1-metiletil)-piperidina', '5-20-02-00159 (Beilstein Handbook Reference)', 'Q818139', 'benproperine phosphate', '19428-14-9', 'Blascorid', 'Pirexyl phosphate', 'Benproperine (phosphate)', 'Benproperine trihydrogen phosphate', 'BENPROPERINEPHOSPHATE', '3563-76-6', 'Benproperine phosphate [JAN]', 'ASA 158-5', 'S831Z48C5W', 'Blascorid; Pirexyl; ASA 158-5', '1-(2-Benzylphenoxy)-2-piperidinopropane phosphate', '1-(2-(2-Benzylphenoxy)-1-methylethyl)piperidine monophosphate', '1-[1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid', 'Benproperine phosphate (JAN)', '1-(2-(2-Benzylphenoxy)-1-methylethyl)piperidinium dihydrogen phosphate', '1-[2-(2-benzylphenoxy)-1-methylethyl]piperidinium dihydrogen phosphate', 'EINECS 243-050-0', 'UNII-S831Z48C5W', '1-(1-Methyl-2-(2-benzylphenoxy)ethyl)piperidine phosphate', 'Flaveric (TN)', 'EINECS 222-635-4', 'CPD000469294', '1-(2-(2-Benzilfenossi)-1-metiletil)-piperidina fosfato [Italian]', '1-(1-Methyl-2-((alpha-phenyl-o-tolyl)oxy)ethyl)piperidine phosphate', 'Benproperine Phosphate,(S)', 'MLS001424068', 'MLS006010092', 'SCHEMBL348563', '1-(2-(2-Benzilfenossi)-1-metiletil)-piperidina fosfato', 'CHEMBL4544020', 'NIOSH/TN1260200', 'DTXSID10941157', 'HMS2051H03', 'HMS3393H03', 'BCP13699', 'ASA 158/5', 'ASA-158/5', 's5256', 'AKOS015894914', 'Piperidine, 1-(1-methyl-2-((alpha-phenyl-o-tolyl)oxy)ethyl)-, phosphate', 'Piperidine, 1-(1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-, phosphate', '1-(1-(2-benzylphenoxy)propan-2-yl)', 'BENPROPERINE PHOSPHATE [WHO-DD]', 'CCG-100914', 'CCG-268732', 'HY-114657A', 'KS-5083', 'NC00164', 'Piperidine, 1-(1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-, phosphate (1:1)', 'SMR000469294', 'SMR004701236', 'CS-0066882', 'FT-0630461', 'NS00086819', 'TN12602000', 'BENPROPERINE TRIHYDROGEN PHOSPHATE [MI]', 'D01427', 'A813716', 'Q27289031', '1-(1-(2-benzylphenoxy)propan-2-yl)piperidine phosphate', 'Piperidine, 1-(1-methyl-2-(2-benzylphenoxy)ethyl)-, phosphate', '1-[2-(2-benzylphenoxy)-1-methyl-ethyl]piperidine; phosphoric acid', 'Phosphoric acid--1-[1-(2-benzylphenoxy)propan-2-yl]piperidine (1/1)', 'Piperidine, 1-(1-methyl-2-((alpha-phenyl-o-tolyl)oxy)ethyl)-, phosphate (1:1)', 'Piperidine, 1-[1-methyl-2-[2-(phenylmethyl)phenoxy]ethyl]-, phosphate(1:1)', 'Benproperine', 'Benproperine (phosphate)', '19428-14-9']	309.209264	3.958770000000003	positive	mcedrug	pluskal_fda_drugs_5005_A5_id
YTKUWDBFDASYHO-UHFFFAOYSA-N	YTKUWDBFDASYHO	Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2	Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2	Bendamustine	['Bendamustine', '16506-27-7', '4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid', 'Bendamustina', 'Bendamustinum', 'Bendamustine [INN]', 'Bendamustine free base', 'Bendamustinum [Latin]', '4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid', 'UNII-9266D9P3PQ', 'DTXSID2046888', 'HSDB 7763', '9266D9P3PQ', 'Treanda (TN)', 'SDX 105', 'DTXCID0026888', 'NIOSH/DD6304600', '5-(Bis(2-chloroethyl)amino)-1-methyl-2-benzimidazolebutyric acid', '16506-27-7 (free base)', '1H-Benzimidazole-2-butanoic acid, 5-(bis(2-chloroethyl)amino)-1-methyl-', 'Bendamustine (INN)', 'Bendamustinum (Latin)', 'NCGC00181170-01', '2-Benzimidazolebutyric acid, 5-(bis(2-chloroethyl)amino)-1-methyl-', 'DD63046000', 'omega-(1-Methyl-5-bis(beta-chloroethyl)aminobenzimidazole-(2)-butyric acid', 'bendamustin', 'Bendamustina [Spanish]', '5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzimidazole-2-butanoic acid', '4-(5-(BIS(2-CHLOROETHYL)AMINO)-1-METHYL-1H-BENZIMIDAZOLE-2-YL)BUTANOIC ACID', '4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid', 'CAS-16506-27-7', 'Bendamustine [INN:BAN]', 'gamma-', '1H-benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-', 'SDX-105 free base', 'BENDAMUSTINE [MI]', 'BENDAMUSTINE [HSDB]', 'BENDAMUSTINE [VANDF]', 'SCHEMBL26319', 'BENDAMUSTINE [WHO-DD]', 'CHEMBL487253', 'GTPL7478', 'SDX105', 'L01AA09', 'CHEBI:135515', 'YTKUWDBFDASYHO-UHFFFAOYSA-N', 'BDBM173621', 'BCP04111', 'Tox21_112771', 'MFCD00866481', 's5939', 'AKOS022181343', 'Tox21_112771_1', 'BCP9000389', 'DB06769', 'SDCCGSBI-0633739.P001', 'NCGC00181170-02', 'NCGC00181170-03', 'NCGC00181170-10', 'AC-22488', 'AS-73546', 'HY-13567', 'BCP0726000100', 'CS-0007192', 'FT-0742187', 'NS00007783', 'D07501', 'AB01273966-01', 'AB01273966-02', 'AB01273966_03', 'US9096627, CY190602', 'EN300-26189677', 'Q425745', 'J-010179', 'BRD-K17068645-003-02-6', '4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoic acid', 'InChI=1/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23', 'Bendamustine (hydrochloride)', '3543-75-7', 'Bendamustine', 'Bendamustine (hydrochloride)', '3543-75-7']	357.101082	2.4008600000000007	both	mcedrug	pluskal_fda_drugs_5005_A5_id
DNXHEGUUPJUMQT-CBZIJGRNSA-N	DNXHEGUUPJUMQT	CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2=O	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1CCC2=O	estrone	['estrone', '53-16-7', 'folliculin', 'OESTRONE', 'Theelin', 'Thelykinin', 'Ketohydroxyestrin', 'Estrugenone', 'Estron', 'Tokokin', 'estrovarin', 'Aquacrine', 'Disynformon', 'Folliculine', 'Follicunodis', 'Glandubolin', 'Hiestrone', 'Hormestrin', 'Oestroform', 'Oestronum', 'Oestroperos', 'Destrone', 'Femidyn', 'Folipex', 'Folisan', 'Kestrone', 'Menagen', 'Oestrin', 'Kolpon', 'Estrone-A', 'Ketohydroxyoestrin', 'Cristallovar', 'Endofolliculina', 'Crinovaryl', 'Crystogen', 'Estrusol', 'Folikrin', 'Follestrine', 'Follestrol', 'Hormofollin', 'Hormovarine', 'Ketodestrin', 'Menformon', 'Mestronaq', 'Ovifollin', 'Perlatan', 'Solliculin', 'Thelestrin', 'Thynestron', 'Wynestron', '3-Hydroxyestra-1,3,5(10)-trien-17-one', 'Unden', '1,3,5(10)-Estratrien-3-ol-17-one', 'Femestrone injection', 'Estrogenic Substance', 'Ovex (tablets)', 'estrol', 'Estrona [Spanish]', 'Folliculine benzoate', 'Fem-O-Gen', 'Estronum [INN-Latin]', 'Estrona [INN-Spanish]', 'Estronum', 'Estra-1,3,5(10)-trien-17-one, 3-hydroxy-', 'Ketohydroxy-Estratriene', 'E(sub 1)', 'Folliculinum', '3-Hydroxy-oestra-1,3,5(10)-trien-17-one', 'Estrona', '3-Hydroxy-17-keto-estra-1,3,5-triene', '1,3,5(10)-Oestratrien-3-ol-17-one', 'delta-1,3,5-Estratrien-3beta-ol-17-one', 'delta-1,3,5-Oestratrien-3beta-ol-17-one', 'delta-1,3,5-estratrien-3-beta-ol-17-one', '3-Hydroxyestra-1,3,5(10)-triene-17-one', 'delta-1,3,5-oestratrien-3-beta-ol-17-one', '(+)-Estrone', 'Estrone (E1)', '3-Hydroxy-17-keto-oestra-1,3,5-triene', 'CCRIS 285', '(+/-)-Oestrone', '3-Hydroxy-1,3,5(10)-estratrien-17-one', '(+/-)-Estrone', 'Aquest', 'Estrone DL-form [MI]', 'HSDB 3324', 'Unden (pharmaceutical)', 'Estrone, (+/-)-', 'NATURAL ESTROGENIC SUBSTANCE-ESTRONE', '1,3,5-Estratrien-3-ol-17-one', 'NSC 9699', '19973-76-3', 'EINECS 200-164-5', 'UNII-2DI9HA706A', 'Estrone (Standard)', 'BRN 1915077', '(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one', 'DTXSID4022367', 'Estradiol metabolite e1', '3-hydroxy-estra-1,3,5(10)-trien-17-one', 'NSC-9699', 'WAY 164397', 'Estrone [USP:INN:BAN]', 'CHEMBL1405', 'MLS000028475', '2DI9HA706A', 'DTXCID402367', 'X9XKA379T9', 'CHEBI:17263', 'EC 200-164-5', '3-08-00-01171 (Beilstein Handbook Reference)', 'Estra-1,3,5(10)-trien-17-one, 3-hydroxy-, (+/-)-', 'Estronum (INN-Latin)', 'SMR000058338', 'Estrona (INN-Spanish)', '3-hydroxyl-1,3,5(10)-estratien-17-one', 'ESTRONE (MART.)', 'ESTRONE [MART.]', 'ESTRONE (USP-RS)', 'ESTRONE [USP-RS]', 'Estrone (USP:INN:BAN)', '(13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one', '[2,4,6,7-3H]-E1', 'ESTRONE (USP MONOGRAPH)', 'ESTRONE [USP MONOGRAPH]', 'hydroxyestrones', 'Unden (pharmaceutical) (VAN)', '(9beta,13alpha)-3-Hydroxyestra-1,3,5(10)-Trien-17-One', 'Oestrone [Steroidal oestrogens]', 'Follidrin (tablets)', 'MFCD00003620', '(8R,9S,13S,14S)-3-HYDROXY-13-METHYL-6,7,8,9,11,12,13,14,15,16-DECAHYDRO-17H-CYCLOPENTA(A)PHENANTHREN-17-ONE', '(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one', 'Estrone (TN)', 'ETHINYLESTRADIOL IMPURITY C (EP IMPURITY)', 'ETHINYLESTRADIOL IMPURITY C [EP IMPURITY]', 'Estrone (JAN/USP/INN)', 'UNII-X9XKA379T9', '1,3,5-Oestratrien-3-ol-17-one', 'CAS-53-16-7', 'NCGC00015423-03', 'J3Z', 'CMC_13458', 'Estrone1516', 'ESTRONE [VANDF]', 'Opera_ID_330', 'ESTRONE [HSDB]', 'Estrone, >=99%', 'ESTRONE [INN]', 'ESTRONE [JAN]', 'ESTRONE [MI]', 'Prestwick0_000914', 'Prestwick1_000914', 'Prestwick2_000914', 'Prestwick3_000914', 'Spectrum5_002047', 'E0026', 'ESTRONE [WHO-DD]', 'bmse000549', 'E 9750', 'FOLLICULINUM [HPUS]', 'Lopac0_000513', 'SCHEMBL21702', 'BSPBio_000788', 'MLS001077340', 'MLS002695951', 'MLS006011890', 'BIDD:ER0145', 'ESTRONE [ORANGE BOOK]', 'SPBio_002977', 'BPBio1_000868', 'GTPL2818', 'MEGxm0_000444', 'SGCUT00128', 'Estrone 1.0 mg/ml in Methanol', 'ACon0_000083', 'ACon1_000122', 'BDBM17289', 'HY-B0234R', '[2,4,6,7-3H]-Estrone', 'G03CA07', 'G03CC04', 'HMS1570H10', 'HMS2090E22', 'HMS2097H10', 'HMS2232O15', 'HMS3261H07', 'HMS3714H10', 'BCP13336', 'HY-B0234', 'to_000049', 'Tox21_113567', 'Tox21_201375', 'Tox21_303651', 'Tox21_500513', 'BL-090', 'LMST02010004', 's1665', 'AKOS005622512', 'AKOS007930641', 'Tox21_113567_1', 'AC-1395', 'CCG-204604', 'DB00655', 'DS-6316', 'Estrone 100 microg/mL in Acetonitrile', 'LP00513', 'SDCCGSBI-0050497.P002', 'SMP1_000123', 'NCGC00023643-03', 'NCGC00023643-04', 'NCGC00023643-05', 'NCGC00023643-06', 'NCGC00023643-07', 'NCGC00023643-08', 'NCGC00023643-09', 'NCGC00023643-10', 'NCGC00023643-11', 'NCGC00023643-12', 'NCGC00023643-13', 'NCGC00023643-15', 'NCGC00023643-16', 'NCGC00023643-22', 'NCGC00179433-01', 'NCGC00179433-02', 'NCGC00179433-03', 'NCGC00257402-01', 'NCGC00258926-01', 'NCGC00261198-01', 'Estrone, meets USP testing specifications', 'D1,3,5(10)-Estratrien-3-ol-17-one', '3-Hydroxyoestra-1,3,5(10)-trien-17-one', 'AB00382990', 'CS-0694877', 'Estrone, VETRANAL(TM), analytical standard', 'EU-0100513', 'NS00010299', '3-hydroxy-estra-1,3,5(10)-triene-17-one', 'C00468', 'D00067', 'EN300-120636', 'AB00382990-16', 'AB00382990-17', 'AB00382990_18', 'estra-1(10),2,4-trien-17-one, 3-hydroxy-', 'Q414986', 'SR-01000000085', 'SR-01000075867', 'Q-201073', 'SR-01000000085-3', 'SR-01000075867-1', 'BRD-K81839095-001-04-6', 'BRD-K81839095-001-30-1', 'ESTRADIOL HEMIHYDRATE IMPURITY A [EP IMPURITY]', '86C77018-146D-4603-ACEA-CA0D8C4F1E2C', 'Estrone, European Pharmacopoeia (EP) Reference Standard', 'Z1530425070', 'Estrone, United States Pharmacopeia (USP) Reference Standard', 'Estrone, Pharmaceutical Secondary Standard; Certified Reference Material', '(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-2,4,6-trien-14-one', '(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one', '(8R,13S)-3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one', 'estrone', 'Estrone', '53-16-7']	270.16198	3.2455700000000016	missing	mcedrug	pluskal_fda_drugs_5005_A5_id
QMBJSIBWORFWQT-DFXBJWIESA-N	QMBJSIBWORFWQT	CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	chlormadinone acetate	['chlormadinone acetate', '302-22-7', 'Menstridyl', 'Matrol', 'Cero', 'Chlormadinon acetate', 'Gestafortin', 'Normenon', 'Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-chloro-', 'NSC-92338', 'Bovisynchron', 'Chlordion', 'Clordion', 'Fertiletten', 'Minipill', 'Lormin', 'Luteran', 'Lutinyl', 'Skedule', 'Traslan', 'Retex', 'Synchrosyn P', 'Chlormadinone (acetate)', 'Skedule TM', 'Lutoral (Syntex)', 'Chloramdinone acetate', 'Synchrosyn', 'Chloromadinone acetate', '17-(Acetyloxy)-6-chloropregna-4,6-diene-3,20-dione', '17alpha-Acetoxy-6-chloro-6-dehydroprogesterone', 'Chloromadinone 17-acetate', 'Chlormadinonu', 'MLS000028451', 'MLS001148653', '6-Chloro-17-hydroxypregna-4,6-diene-3,20-dione acetate', 'DTXSID6020274', '6-Chloro-17alpha-hydroxypregna-4,6-diene-3,20-dione acetate', 'CHEBI:31394', '0SY050L61N', 'Ay 13390-6', 'RS-1280', 'NCGC00022680-04', 'SMR000058325', '17-Acetoxy-6-chloro-6-dehydroprogesterone', '6-Chloro-6-dehydro-17.alpha.-acetoxyprogesterone', 'DTXCID80274', '6-Chloro-6-dehydro-17.alpha.-hydroxyprogesterone acetate', 'Chlormadinonu [Polish]', 'Clormadinone acetate', '6-Chloro-3,20-dioxopregna-4,6-dien-17-yl acetate', 'Progesterone, 6-chloro-6-dehydro-17-hydroxy-, acetate', 'Pregna-4,6-diene-3,20-dione, 17-(acetoxy)-6-chloro-', 'CAS-302-22-7', 'CCRIS 129', 'HSDB 3591', 'EINECS 206-118-0', '6-Chloro-delta6-17-acetoxyprogesterone', 'NSC92338', 'Pregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy-, acetate', 'UNII-0SY050L61N', '6-Chloro-delta6-(17alpha)acetoxyprogesterone', '6-Chloro-6-dehydro-17alpha-acetoxyprogesterone', '6-Chloro-delta(sup 6)-17-acetoxyprogesterone', 'Chlormadinone acetate [Progestins]', '17-alpha-Acetoxy-6-chloro-6-dehydroprogesterone', '6-Chloro-6-dehydro-17-alpha-acetoxyprogesterone', '6-Dehydro-6-chloro-17-alpha-acetoxyprogesterone', '(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', '17-alpha-Acetoxy-6-chloro-6,7-dehydroprogesterone', '6-Chloro-.delta.6-17-acetoxyprogesterone', 'chlormadinone-acetate', 'delta(sup 6)-6-Chloro-17-alpha-acetoxyprogesterone', 'delta(sup 6)-6-Chloro-17alpha-acetoxyprogesterone', 'Lutoral (TN)', '6-Chloro-delta-6-17alpha-hydroxyprogesterone acetate', 'Chlormadinone acetate [USAN:JAN:NF]', '6-Chloro-6-dehydro-17alpha-hydroxyprogesterone acetate', '6-Chloro-delta(sup 6)-dehydro-17-acetoxyprogesterone', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate', '17-alpha-Acetoxy-6-chloro-4,6-pregnadiene-3,20-dione', '6-Chloro-17-alpha-acetoxy-4,6-pregnadiene-3,20-dione', '6-Chloro-6-dehydro-17-alpha-hydroxyprogesterone acetate', '6-Chloro-pregna-4,6-dien-17alpha-ol-3,20-dione acetate', '6-Chloro-17-alpha-hydroxy-delta(sup 6)-progesterone acetate', '6-Chloro-pregna-4,6-dien-17-alpha-ol-3,20-dione acetate', 'Opera_ID_343', '17.alpha.-Acetoxy-6-chloro-6-dehydroprogesterone', '6-Chloro-.delta.6-[17.alpha.]acetoxyprogesterone', 'Chlormadinon-17-acetate', '.delta.(sup 6)-6-Chloro-17.alpha.-acetoxyprogesterone', '6-Chloro-delta(sup 4,6)-pregnadiene-17-alpha-ol-3,20-dione 17-acetate', 'SCHEMBL15046', 'CHEMBL110691', 'Chlormadinone acetate, >=98%', 'QMBJSIBWORFWQT-DFXBJWIESA-N', 'CHLORMADINONE ACETATE [MI]', 'HMS2231J04', 'HMS3715E19', 'CHLORMADINONE ACETATE [JAN]', 'BCP28307', 'HY-B1095', 'Chlormadinone acetate (JP17/USAN)', 'CHLORMADINONE ACETATE [HSDB]', 'CHLORMADINONE ACETATE [USAN]', 'Tox21_110881', 'Tox21_200665', 'MFCD00056471', 's4593', '6-Chloro-pregna-4,20-dione acetate', 'CHLORMADINONE ACETATE [MART.]', 'AKOS015955610', 'CHLORMADINONE ACETATE [WHO-DD]', 'Tox21_110881_1', 'CCG-220989', 'CS-4683', 'KS-5157', 'Ay-13390-6', 'NCGC00022680-05', 'NCGC00258219-01', '(1S,11S,15S,2R,10R,14R)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0 .0<2,7>.0<11,15>]heptadeca-6,8-dien-14-yl acetate', '17.alpha.-Acetoxy-6-chloro-4,20-dione', '6-Chloro-17.alpha.-acetoxy-4,20-dione', 'CHLORMADINONE ACETATE [EP MONOGRAPH]', 'Chlormadinone Acetate for system suitability', 'C3116', 'NS00004056', '17.alpha.-Acetoxy-6-chloropregna-4,20-dione', '6-Chloro-.delta.(sup 4,20-dione 17-acetate', '6-Chloro-17-hydroxypregna-4,20-dione acetate', 'C74552', 'D01299', '6-Chloro-.delta.(sup 6)-17-acetoxyprogesterone', 'Pregna-4,20-dione, 17-(acetyloxy)-6-chloro-', 'SR-01000003040', 'Pregna-4,20-dione, 6-chloro-17-hydroxy-, acetate', 'Q-200829', 'Q5102980', 'SR-01000003040-2', '6-Chloro-17.alpha.-hydroxypregna-4,20-dione acetate', '17alpha-Acetoxy-6-chloropregna-4,6-diene-3,20-dione', '6-Chloro-.delta.(sup 6)-dehydro-17-acetoxyprogesterone', '17.ALPHA.-ACETOXY-6-CHLORO-6,7-DEHYDROPROGESTERONE', '6-Chloro-.delta.-6-17.alpha.-hydroxyprogesterone acetate', 'WLN: L E5 B666 OV KU MUTJ A1 E1 FV1 FOV1 LG', '6-Chloro-17.alpha.-hydroxy-.delta.(sup 6)-progesterone acetate', 'Chlormadinone acetate, European Pharmacopoeia (EP) Reference Standard', '(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylacetate', 'chlormadinone acetate', 'Chlormadinone acetate', '302-22-7']	404.175437	4.751700000000005	positive	mcedrug	pluskal_fda_drugs_5005_A5_id
ZZORFUFYDOWNEF-UHFFFAOYSA-N	ZZORFUFYDOWNEF	COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1	COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1	sulfadimethoxine	['sulfadimethoxine', 'Sulphadimethoxine', '122-11-2', 'Sulfadimethoxydiazine', 'Albon', 'Sulfadimethoxin', 'Sulfadimetoxin', 'Sulfadimetoxina', 'Dimetazina', 'Madribon', 'Agribon', '4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfadimethoxinum', '4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide', 'Arnosulfan', 'Neostrepal', 'Theracanzan', 'Bactrovet', 'Deposul', 'Diasulfa', 'Diasulfyl', 'Dinosol', 'Dorisul', 'Madrigid', 'Madriqid', 'Madroxin', 'Madroxine', 'Maxulvet', 'Memcozine', 'Metoxidon', 'Omnibon', 'Persulfen', 'Radonin', 'Redifal', 'Roscosulf', 'Scandisil', 'Sulfastop', 'Sulfoplan', 'Abcid', 'Fuxal', 'Sudine', 'Sulxin', 'Symbio', 'Sulfadimetossina', 'Dimethoxysulfadiazine', '2,6-Dimethoxy-4-sulfanilamidopyrimidine', 'Solfadimetossina', '2,4-Dimethoxy-6-sulfanilamido-1,3-diazine', '6-Sulfanilamido-2,4-dimethoxypyrimidine', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-', 'NSC 683544', '2,6-Dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine', 'Agribon (TN)', 'Abcid (TN)', 'Di-Methox', 'SULFAMED-G', 'CHEBI:32161', 'UNII-30CPC5LDEX', '30CPC5LDEX', '4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide', 'EINECS 204-523-7', 'NSC-683544', 'NSC-757860', 'Sulfadimethoxinum [INN-Latin]', 'Sulfadimetoxina [INN-Spanish]', 'BRN 0306856', 'CCRIS 9326', 'DTXSID1023607', 'N(sup 1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'N1-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'Sulfadimethoxine-13C6', 'N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide', 'MLS000069720', '4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzolsulfonamid', 'DTXCID303607', 'Sulfanilamide, N(sup 1)-(2,6-dimethoxy-4-pyrimidinyl)-', '5-25-13-00290 (Beilstein Handbook Reference)', 'MFCD00057345', 'NSC683544', 'NCGC00016375-01', 'CAS-122-11-2', 'SMR000017367', 'Sulfadimethoxine [USP:INN:BAN:JAN:NF]', 'Sulfadimethoxinum (INN-Latin)', 'Sulfadimetoxina (INN-Spanish)', 'SULFADIMETHOXINE (MART.)', 'SULFADIMETHOXINE [MART.]', 'SULFADIMETHOXINE (USP-RS)', 'SULFADIMETHOXINE [USP-RS]', 'Sulfadimetoxine', 'Neostreptal', 'Sulfadimoxine', 'Suldixine', 'Sulfabon', 'Sulfadimethoxine [JAN]', 'Solfadimetossina [DCIT]', 'Sulfadimetossina [Italian]', 'SULFADIMETHOXINE (USP IMPURITY)', 'SULFADIMETHOXINE [USP IMPURITY]', 'SULFADIMETHOXINE (USP MONOGRAPH)', 'SULFADIMETHOXINE [USP MONOGRAPH]', 'Sulfadimethoxine (USP:INN:BAN:JAN:NF)', 'SR-01000000227', 'Ultrasulfon', 'Lasibon', 'Mecozine', 'Sulforal', 'Sumbio', 'AlbonBolus', 'Sdmo', 'SulfaMed', 'Albon Tablets', 'Albon or Agribon', 'Albon (veterinary)', 'Prestwick_979', 'Rofenaid (Salt/Mix)', 'Spectrum_001408', 'Sulfasol Soluble Powder', 'Opera_ID_1856', 'Prestwick0_000728', 'Prestwick1_000728', 'Prestwick2_000728', 'Prestwick3_000728', 'Spectrum2_001419', 'Spectrum3_001454', 'Spectrum4_000442', 'Spectrum5_001221', 'Albon Oral Suspension 5%', 'Di-Methox Injection 40%', 'CBKinase1_000256', 'CBKinase1_012656', 'Epitope ID:122237', 'Bactrovet Tablets 250 mg', 'SULFADIMETHOXINE40%', 'Cambridge id 5251398', 'Oprea1_486812', 'Oprea1_495206', 'SCHEMBL93845', 'Sulfadimethoxine (JAN/USP)', 'BSPBio_000656', 'BSPBio_002947', 'KBioGR_000824', 'KBioSS_001888', 'SULFADIMETHOXINE [MI]', 'sulfadimethoxine oral solution', 'Medacide-SDM Injection 10%', 'MLS000103402', 'MLS000104965', 'MLS001148602', 'CHEMBL62193', 'DivK1c_000088', 'SPECTRUM1501144', 'SULFADIMETHOXINE [INN]', 'SPBio_001498', 'SPBio_002595', 'Sulfadimethoxine Soluble Powder', 'BPBio1_000722', 'Sulfadimethoxine Injection 40%', 'component of Prazil (Salt/Mix)', 'component of Primor (Salt/Mix)', 'GTPL12638', 'HMS500E10', 'KBio1_000088', 'KBio2_001888', 'KBio2_004456', 'KBio2_007024', 'KBio3_002447', '4-Sulfa-2,6-dimethoxypyrimidine', 'Albon S.R. (Sustained Release)', 'J01ED01', 'SULFADIMETHOXINE [WHO-DD]', 'Sulfadimethoxine Solution 12.5%', 'component of Maxutrim (Salt/Mix)', 'component of Rofenaid (Salt/Mix)', 'NINDS_000088', '[(4-aminophenyl)sulfonyl](2,6-dimethoxypyrimidin-4-yl)amine', 'Bactrovet Oral Suspension 12.5%', 'HMS1570A18', 'HMS1921J15', 'HMS2090P11', 'HMS2092F21', 'HMS2097A18', 'HMS2230L05', 'HMS3370K02', 'HMS3655H05', 'HMS3714A18', 'Pharmakon1600-01501144', 'component of Trivalbon (Salt/Mix)', 'BCP15413', 'HY-B0337', 'Tox21_110405', 'CCG-38972', 'NSC757860', 's1962', 'SULFADIMETHOXINE [GREEN BOOK]', 'AKOS000485038', 'Sulfadimethoxine 12.5% Oral Solution', 'Tox21_110405_1', 'DB06150', 'KS-5335', 'Sulfadimethoxine for peak identification', '4-Sulfanilamido-2,6-dimethoxypyrimidine', 'Di-Methox Concentrated Solution 12.5%', 'IDI1_000088', 'SMP2_000079', '2,4-Dimethoxy-6-Sulfanilamidopyrimidine', 'NCGC00016375-02', 'NCGC00016375-03', 'NCGC00016375-04', 'NCGC00016375-05', 'NCGC00016375-06', 'NCGC00016375-09', 'NCGC00016375-10', 'NCGC00024020-03', 'NCGC00024020-04', 'AC-10998', 'SBI-0051656.P002', '6-Sulfanilamido-2,4-dimethoxy-1,3-diazine', 'AB00052219', 'FT-0603324', 'NS00000200', 'SW149624-4', 'Sulfadimethoxine Concentrated Solution 12.5%', '2,4-Dimethoxy-6-sulfanilamido-1,3-pyrimidine', 'D01142', 'EN300-761486', 'H10770', 'AB00052219-15', 'AB00052219-17', 'AB00052219_18', 'AB00052219_19', 'Sulfadimethoxine 1000 microg/mL in Acetonitrile', 'A804847', 'J-004764', 'Q4921678', 'SR-01000000227-2', 'SR-01000000227-4', 'Sulfadimethoxine, VETRANAL(TM), analytical standard', 'Sulfanilamide, N1-(2,6-dimethoxy-4-pyrimidinyl)-', '4-(p-Aminobenzenesulfonamido)-2,6-dimethoxypyrimidine', 'BRD-K71125014-001-05-7', 'BRD-K71125014-001-07-3', 'BRD-K71125014-001-17-2', 'N(Sup1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'Z56763920', 'Sulfadimethoxine, analytical standard, >=98.5% (TLC)', '4-amino-N-[2,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide', 'Sulfadimethoxine, European Pharmacopoeia (EP) Reference Standard', 'AGRIBON Concentrated Solution 12.5%, ALBON Concentrated Solution 12.5%', 'Sulfadimethoxine, United States Pharmacopeia (USP) Reference Standard', 'Sulfadimethoxine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'sulfadimethoxine', 'Sulfadimethoxine', '122-11-2']	310.073576	-0.9172499999999976	both	mcedrug	pluskal_fda_drugs_5005_A6_id
PCZOHLXUXFIOCF-BXMDZJJMSA-N	PCZOHLXUXFIOCF	CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	lovastatin	['lovastatin', '75330-75-5', 'mevinolin', 'Lovalip', 'Mevacor', 'Altoprev', 'Mevlor', 'Sivlor', 'Lovalord', 'Nergadan', 'Altocor', 'Artein', 'MK-803', 'Monacolin K', 'Cholestra', 'Closterol', 'Hipovastin', 'Lestatin', 'Lipofren', 'Lovasterol', 'Lovastin', 'Tecnolip', 'Teroltrat', '6alpha-Methylcompactin', 'Belvas', 'Colevix', 'Hipolip', 'Lipdip', 'Lipivas', 'Lozutin', 'Paschol', 'Rodatin', 'Rovacor', 'Taucor', 'Lovastatine', '6-alpha-Methylcompactin', 'Mevinacor', 'Lovastatine [French]', 'Lovastatinum [Latin]', 'Lovastatina [Spanish]', 'Lovastatinum', 'Lovastatina', 'MSD 803', 'HSDB 6534', 'UNII-9LHU78OQFD', '9LHU78OQFD', '(+)-mevinolin', 'NSC-758662', 'Lovastatin [USAN]', 'BRN 3631989', 'CCRIS 8092', 'MLS000069585', 'DTXSID5020784', 'L-154803', 'CHEBI:40303', 'Lovastatin (Standard)', 'C10AA02', 'ML-530B', '6.alpha.-Methylcompactin', 'Lovastatin (MK-803)', 'MK 803', '2beta,6alpha-Dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone', 'SMR000058779', 'DTXCID50784', '(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate', '(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate', 'EC 616-212-7', 'ADVICOR COMPONENT LOVASTATIN', 'Lovastatin [USAN:USP:INN:BAN]', '6-Methylcompactin', 'MFCD00072164', 'NSC633781', 'LOVASTATIN COMPONENT OF ADVICOR', 'Lovastatin (Mevacor)', 'Lovastatinum (Latin)', 'NSC 758662', 'NCGC00023509-03', '6 Methylcompactin', 'LOVASTATIN (MART.)', 'LOVASTATIN [MART.]', 'LOVASTATIN (USP-RS)', 'LOVASTATIN [USP-RS]', 'butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, (2S)-', 'LOVASTATIN (EP MONOGRAPH)', 'LOVASTATIN [EP MONOGRAPH]', 'Liposcler', 'LOVASTATIN (USP MONOGRAPH)', 'LOVASTATIN [USP MONOGRAPH]', '6 alpha-Methylcompactin', 'Rextat', 'Lovastatin (USAN:USP:INN:BAN)', 'Monakolin K', '(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-8-(2-((4R,6R)-4-hydroxy-2-oxo-2H-pyran-6-yl)ethyl)-3,7-dimethylnaphtyl(S)-2-methylbutyrat', '(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (S)-2-methylbutanoate', '(S)-(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate', 'Mevacor (TN)', 'SIMVASTATIN IMPURITY E (EP IMPURITY)', 'SIMVASTATIN IMPURITY E [EP IMPURITY]', 'CHEMBL503', 'Lovastatin & Primycin', 'Lovastatin (USP/INN)', 'SR-05000001880', '(1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-2-Methylbutanoic acid 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester', '(S)-2-Methylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one', '1,2,6,7,8,8a-Hexahydro-beta,delta-dihydroxy-2,6-dimethyl-8-(2-methyl-1-oxobutyoxy)-1-naphthaleneheptanoic acid delta-lactone', 'Mevinolin from Aspergillus sp.', '1cqp', 'Lovastatin,(S)', '(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '(2S)-2-METHYLBUTANOIC ACID (1S,3R,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-3,7-DIMETHYL-8-(2-((2R,4R)-TETRAHYDRO-4-HYDROXY-6-OXO-2H-PYRAN-2-YL)ETHYL)-1-NAPHTHALENYL ESTER', '(2S)-2-Methylbutanoic acid (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester', '(S)-((1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate', '[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate', 'Lovastatin- Bio-X', 'Prestwick_819', 'CAS-75330-75-5', 'Mevinolin (lovastatin)', 'LOVASTATIN [MI]', 'LOVASTATIN [INN]', 'Opera_ID_1578', 'Prestwick0_000516', 'Prestwick1_000516', 'Prestwick2_000516', 'Prestwick3_000516', 'Spectrum3_001873', 'Spectrum5_001294', 'LOVASTATIN [HSDB]', 'LOVASTATIN [VANDF]', 'SCHEMBL3136', 'LOVASTATIN [WHO-DD]', 'US9115116, lovastatin', 'BIDD:PXR0113', 'BSPBio_000471', 'BSPBio_001265', 'BSPBio_003346', '74133-25-8', 'Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-', 'cid_53232', 'MLS001055358', 'MLS006011867', 'US9353061, Lovastatina', 'BIDD:GT0749', 'DivK1c_001032', 'SPECTRUM1503977', 'SPBio_002392', 'BPBio1_000519', 'GTPL2739', 'MEGxm0_000398', 'LOVASTATIN [ORANGE BOOK]', 'SCHEMBL14227102', 'ACon0_000534', 'ACon1_000390', 'BDBM34168', 'HMS503O05', 'HY-N0504R', 'KBio1_001032', 'KBio3_002848', 'Simvastatin impurity, lovastatin-', 'Lovastatin for peak identification', 'NINDS_001032', 'HMS1569H13', 'HMS1792O07', 'HMS1923O13', 'HMS1990O07', 'HMS2089M06', 'HMS2093O03', 'HMS2096H13', 'HMS2236F07', 'HMS3039N16', 'HMS3259F10', 'HMS3268C03', 'HMS3403O07', 'HMS3412H19', 'HMS3676H19', 'HMS3713H13', 'HMS3884B03', 'Pharmakon1600-01503977', '(S)-2-Methylbutyric acid, 8-ester with (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one', '2-Methyl-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester butanoic acid', 'Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)-', 'HY-N0504', 'MK-803; LOVALIP; MEVACOR', 'Tox21_110888', 'Tox21_201475', 'Tox21_300268', 'CCG-39627', 'NSC758662', 'NSC779704', 's2061', 'AKOS005267139', 'Tox21_110888_1', 'CS-1990', 'DB00227', 'KS-1082', 'Mevinolin from Aspergillus sp., powder', 'NC00713', 'NSC-633781', 'NSC-779704', 'IDI1_001032', 'NCGC00023509-04', 'NCGC00023509-05', 'NCGC00023509-06', 'NCGC00023509-07', 'NCGC00023509-08', 'NCGC00023509-09', 'NCGC00023509-10', 'NCGC00023509-11', 'NCGC00023509-13', 'NCGC00023509-14', 'NCGC00023509-16', 'NCGC00254157-01', 'NCGC00259026-01', 'AC-13961', 'BL164644', 'Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)-', 'G226', 'SMR000673570', 'SBI-0051881.P002', 'CS-0694830', 'L0214', 'NS00000544', 'EN300-52515', 'C07074', 'D00359', 'AB00052400-17', 'AB00052400_18', 'AB00052400_19', 'Mevinolin from Aspergillus sp., >=98% (HPLC)', 'A838030', 'A838383', 'Q417740', 'SR-01000000123', 'SR-01000000123-3', 'SR-05000001880-1', 'SR-05000001880-2', 'BRD-K09416995-001-06-8', 'BRD-K09416995-001-21-7', 'Mevacor;Monacolin K;mevinolin;6-alpha-Methylcompactin', 'SIMVASTATIN IMPURITY, LOVASTATIN-(USP IMPURITY)', 'SIMVASTATIN IMPURITY, LOVASTATIN- [USP IMPURITY]', 'Z754931258', '(2S)-(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl-2-methyl butanoate', '(2S)-2-methylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester', '(S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-((3R,5R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl ester', '[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate', '[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-Hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate', '1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate', '8-[2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthale', 'Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-- oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-', 'BUTANOIC ACID, 2-METHYL-, 1,2,3,7,8,8A-HEXAHYDRO-3,7-DIMETHYL-8-(2-(TETRAHYDRO-4-HYDROXY-6-OXO-2H-PYRAN-2-YL)ETHYL)-1-NAPHTHALENYL ESTER, (1S-(1.ALPHA.(R*),3.ALPHA.,7.BETA.,8.BETA.(2S*,4S*),8.ALPHA..BETA.))-', 'lovastatin', 'Lovastatin', '75330-75-5']	404.256274	4.195500000000004	both	mcedrug	pluskal_fda_drugs_5005_A6_id
UXOWGYHJODZGMF-QORCZRPOSA-N	UXOWGYHJODZGMF	COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1	COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1	Aliskiren	['Aliskiren', '173334-57-1', 'Rasilez', 'SPP100', 'SPP 100', 'Aliskiren(CGP 60536)', 'UNII-502FWN4Q32', 'CGP60536B', 'HSDB 7843', 'SPP-100', 'Aliskiren fumarate', 'CHEBI:601027', '502FWN4Q32', 'CGP-060536B', 'CHEMBL1639', '(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide', 'CGP 60536', 'DTXSID40891494', '(2S,4S,5S,7S)-5-AMINO-N-(2-CARBAMOYL-2-METHYLPROPYL)-4-HYDROXY-2-ISOPROPYL-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-8-METHYLNONANAMIDE', 'Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis-(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-', '5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide fumarate', 'Aliskiren [INN]', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide', 'Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-', 'NCGC00186464-01', 'aliskirene', 'aliskirenum', 'Aliskireno', 'CGP 60536;CGP60536B;SPP 100', 'Aliskiren [USAN:INN:BAN]', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonamide', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonamide', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methyl-2-(propan-2-yl)nonanamide', '(2S,4S,5S,7S)-5-amino-N-[2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide', 'Rasilez (TN)', 'Aliskiren-hemifumarate', 'ALISKIREN [MI]', 'Aliskiren (USAN/INN)', 'ALISKIREN [HSDB]', 'ALISKIREN [USAN]', 'ALISKIREN [VANDF]', 'ALISKIREN [WHO-DD]', 'ALISKIREN [EMA EPAR]', 'SCHEMBL455490', 'GTPL4812', 'BDBM17950', 'C09XA02', 'UXOWGYHJODZGMF-QORCZRPOSA-N', 'DTXCID401030595', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide', 'MFCD09839018', 's5767', 'AKOS015852572', 'AKOS015888741', 'CS-0443', 'DB09026', 'NCGC00186464-02', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide', '2(S),4(S),5(S),7(S)-N-(2-carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-(4-methoxy-3-(3-methoxypropoxy)phenyl)octanamid hemifumarate', 'AS-80517', 'HY-12176', 'SBI-0206888.P001', 'NS00007787', 'D03208', 'EN300-708809', 'AB01274865-01', 'AB01274865_02', 'AB01274865_03', 'Q414904', 'BRD-K30020243-051-01-7', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl)-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonamide', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxo-propyl)-4-hydroxy-2-isopropyl-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-nonanamide', '(2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide', '(2s,4s,5s,7s)-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-8-methylnonanamide', '1327153-71-8', '2(S),4(S),5(S),7(S)-N-(2-carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-', '5(S)-Amino-4(S)-hydroxy-2(S),7(S)-diisopropyl-8-[4-methoxy-3-(3-methoxypropyloxy)-phenyl]-octanoic acid N-(2-carbamoyl-2,2-dimethyl-ethyl)-amide', 'C41', 'Aliskiren', 'Aliskiren', '173334-57-1']	551.393436	2.313970000000004	both	mcedrug	pluskal_fda_drugs_5005_A6_id
GXDALQBWZGODGZ-UHFFFAOYSA-N	GXDALQBWZGODGZ	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	astemizole	['astemizole', '68844-77-9', 'Hismanal', 'Histaminos', 'Paralergin', 'Laridal', 'Retolen', 'Astemison', 'Histamen', 'Kelp', 'Astemizol', 'Astemizolum', '1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine', '1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole', 'Alermizol', 'R 42512', 'GNF-PF-2461', '1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole', '1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine', 'Astemisan', 'NSC-329963', 'NSC-759570', 'MLS000028667', 'CHEBI:2896', 'CHEMBL296419', 'DTXSID9020110', 'Hestazol', 'Histazol', 'Metodih', 'Wareezol', 'Novo-mastizol A', 'R 43,512', 'MFCD00153919', '1H-Benzimidazol-2-amine, 1-((4-fluorophenyl)methyl)-N-(1-(2-(4-methoxyphenyl)ethyl)-4-piperidinyl)-', 'Astemizol [German]', 'NCGC00016913-08', 'Metodik', 'SMR000058911', 'Waruzol', 'CAS-68844-77-9', '7HU6337315', '1-(4-Fluorobenzyl)-2-(1-[4-methoxyphenethyl]piperidin-4-yl)aminobenzimidazole', 'Benzimidazole, 1-(p-fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)-', 'Astemizol [INN-Spanish]', 'Astemizolum [INN-Latin]', 'R 43512', '1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-1,3-benzodiazol-2-amine', '1H-Benzimidazol-2-amine, 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-', 'DTXCID30110', '1-((4-Fluorophenyl)methyl)-N-(1-(2-(4-methoxyphenyl)ethyl)-4-piperidinyl)- 1H-benzimidazol-2-amine', 'Novo-nastizol a', '[3H]Astemizole', '1-(4-fluorobenzyl)-2-(1-(4-methoxyphenethyl)piperidin-4-yl)aminobenzimidazole', '1-(4-fluorobenzyl)-N-(1-(4-methoxyphenethyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-amine', '1-(p-Fluorobenzyl)-2-[[1-(p-methoxyphenethyl)-4-piperidyl]amino]benzimidazole', '1-[(4-fluorophenyl)methyl]-N-(1-{2-[4-(methyloxy)phenyl]ethyl}piperidin-4-yl)-1H-benzimidazol-2-amine', '1-[(4-Fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine', 'CCRIS 7595', 'HSDB 6799', 'SR-01000003168', 'HISMANAL (TN)', 'EINECS 272-441-9', 'BRN 4830190', 'Astemizole (JAN/USP/INN)', 'MJD-30', 'Astemizole,(S)', 'Prestwick_35', 'UNII-7HU6337315', 'XB7', 'NSC 329963', 'Astemizole [USAN:USP:INN:BAN:JAN]', 'Opera_ID_62', 'Spectrum_000448', 'ASTEMIZOLE [MI]', 'ASTEMIZOLE [INN]', 'ASTEMIZOLE [JAN]', 'Prestwick0_000136', 'Prestwick1_000136', 'Prestwick2_000136', 'Prestwick3_000136', 'Spectrum2_001732', 'Spectrum3_001072', 'Spectrum4_001223', 'Spectrum5_001239', 'ASTEMIZOLE [HSDB]', 'ASTEMIZOLE [USAN]', 'ASTEMIZOLE [VANDF]', 'UPCMLD-DP024', 'ASTEMIZOLE [MART.]', 'cid_2247', 'SCHEMBL4385', 'ASTEMIZOLE [WHO-DD]', 'REGID_for_CID_2247', 'BSPBio_000212', 'BSPBio_002684', 'KBioGR_001686', 'KBioSS_000928', '1H-Benzimidazol-2-amine, 1-((4-fluorophenyl)methyl)-N-(1-(2-(4-methoxyphenyl)eth l)-4-piperidinyl)-', 'Astemizole, [O-Methyl-3H]', 'MLS001148073', 'DivK1c_000039', 'SPECTRUM2300094', 'SPBio_001804', 'SPBio_002151', 'BPBio1_000234', 'GTPL2603', 'Astemizole, >=98% (HPLC)', 'UPCMLD-DP024:001', 'BDBM24226', 'HMS500B21', 'KBio1_000039', 'KBio2_000928', 'KBio2_003496', 'KBio2_006064', 'KBio3_001904', 'ASTEMIZOLE [USP IMPURITY]', 'NINDS_000039', 'HMS1568K14', 'HMS1922L12', 'HMS2090F14', 'HMS2093L18', 'HMS2095K14', 'HMS2234M17', 'HMS3373B08', 'HMS3413N12', 'HMS3677N12', 'HMS3712K14', 'Pharmakon1600-02300094', 'BCP16088', 'EX-A3350', 'Tox21_110680', 'Tox21_200095', 'CCG-39453', 'NSC329963', 'NSC759570', 'AKOS005064371', 'Tox21_110680_1', 'DB00637', 'KS-5171', 'NSC 759570', '1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine', '1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine', 'IDI1_000039', 'QTL1_000010', 'NCGC00016913-01', 'NCGC00016913-02', 'NCGC00016913-03', 'NCGC00016913-04', 'NCGC00016913-05', 'NCGC00016913-06', 'NCGC00016913-07', 'NCGC00016913-09', 'NCGC00016913-10', 'NCGC00016913-11', 'NCGC00016913-12', 'NCGC00016913-14', 'NCGC00018288-01', 'NCGC00022520-03', 'NCGC00022520-04', 'NCGC00022520-05', 'NCGC00022520-06', 'NCGC00022520-07', 'NCGC00257649-01', 'AC-36371', 'HY-12532', 'SBI-0051891.P002', 'AB00052413', 'CS-0011989', 'FT-0622497', 'FT-0662309', 'NS00008521', 'C06832', 'D00234', 'AB00052413-18', 'AB00052413_19', 'EN300-26506436', 'L001015', 'Q423437', 'SR-01000003168-2', 'SR-01000003168-4', 'W-104654', 'BRD-K37249724-001-05-9', 'BRD-K37249724-001-16-6', 'Astemizole, United States Pharmacopeia (USP) Reference Standard', '1-(4-Fluorobenzyl)-N-(1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl)-1H-benzimidazol-2-amine #', '1-(4-fluorophenylmethyl)-N-{1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}-1H-benzimidazol-2-amine', 'Hismanal;1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine', 'astemizole', 'Astemizole', '68844-77-9']	458.24819	3.970440000000002	both	mcedrug	pluskal_fda_drugs_5005_A6_id
YTKUWDBFDASYHO-UHFFFAOYSA-N	YTKUWDBFDASYHO	Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2	Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2	Bendamustine	['Bendamustine', '16506-27-7', '4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid', 'Bendamustina', 'Bendamustinum', 'Bendamustine [INN]', 'Bendamustine free base', 'Bendamustinum [Latin]', '4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid', 'UNII-9266D9P3PQ', 'DTXSID2046888', 'HSDB 7763', '9266D9P3PQ', 'Treanda (TN)', 'SDX 105', 'DTXCID0026888', 'NIOSH/DD6304600', '5-(Bis(2-chloroethyl)amino)-1-methyl-2-benzimidazolebutyric acid', '16506-27-7 (free base)', '1H-Benzimidazole-2-butanoic acid, 5-(bis(2-chloroethyl)amino)-1-methyl-', 'Bendamustine (INN)', 'Bendamustinum (Latin)', 'NCGC00181170-01', '2-Benzimidazolebutyric acid, 5-(bis(2-chloroethyl)amino)-1-methyl-', 'DD63046000', 'omega-(1-Methyl-5-bis(beta-chloroethyl)aminobenzimidazole-(2)-butyric acid', 'bendamustin', 'Bendamustina [Spanish]', '5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzimidazole-2-butanoic acid', '4-(5-(BIS(2-CHLOROETHYL)AMINO)-1-METHYL-1H-BENZIMIDAZOLE-2-YL)BUTANOIC ACID', '4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid', 'CAS-16506-27-7', 'Bendamustine [INN:BAN]', 'gamma-', '1H-benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-', 'SDX-105 free base', 'BENDAMUSTINE [MI]', 'BENDAMUSTINE [HSDB]', 'BENDAMUSTINE [VANDF]', 'SCHEMBL26319', 'BENDAMUSTINE [WHO-DD]', 'CHEMBL487253', 'GTPL7478', 'SDX105', 'L01AA09', 'CHEBI:135515', 'YTKUWDBFDASYHO-UHFFFAOYSA-N', 'BDBM173621', 'BCP04111', 'Tox21_112771', 'MFCD00866481', 's5939', 'AKOS022181343', 'Tox21_112771_1', 'BCP9000389', 'DB06769', 'SDCCGSBI-0633739.P001', 'NCGC00181170-02', 'NCGC00181170-03', 'NCGC00181170-10', 'AC-22488', 'AS-73546', 'HY-13567', 'BCP0726000100', 'CS-0007192', 'FT-0742187', 'NS00007783', 'D07501', 'AB01273966-01', 'AB01273966-02', 'AB01273966_03', 'US9096627, CY190602', 'EN300-26189677', 'Q425745', 'J-010179', 'BRD-K17068645-003-02-6', '4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoic acid', 'InChI=1/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23', 'Bendamustine', 'Bendamustine', '16506-27-7']	357.101082	2.4008600000000007	both	mcedrug	pluskal_fda_drugs_5005_A6_id
HCFDWZZGGLSKEP-UHFFFAOYSA-N	HCFDWZZGGLSKEP	CN(C)CCOC(C)(c1ccccc1)c1ccccn1	CN(C)CCOC(C)(c1ccccc1)c1ccccn1	doxylamine	['doxylamine', '469-21-6', 'Dossilamina', 'Doxylaminum', 'Doxilminio', '(+/-)-Doxylamine', 'Doxylaminum [INN-Latin]', 'doxilamina', 'Doxilminio [INN-Spanish]', '2-Dimethylaminoethoxyphenylmethyl-2-picoline', 'NCI C60684', 'N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine', 'N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine', 'Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether', 'HSDB 5184', 'R-Doxylamine', 'UNII-95QB77JKPL', '2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine', 'EINECS 207-414-2', '95QB77JKPL', 'Doxylamine (INN)', 'Doxylaminephenyl-d5', 'BRN 0230379', 'Ethanamine, N,N-dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)-', 'CHEBI:51380', 'Ethanamine, N,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]-', 'DTXSID1022970', 'Dossilamina [DCIT]', 'EC 207-414-2', 'Pyridine, 2-(alpha-(2-(dimethylamino)ethoxy)-alpha-methylbenzyl)-', '5-21-03-00508 (Beilstein Handbook Reference)', 'dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine', 'Decapryn (TN)', 'DOXYLAMINE [INN]', 'Doxylaminum (INN-Latin)', 'Doxilminio (INN-Spanish)', 'Doxylamine [INN:BAN]', 'Pyridine, 2-[.alpha.-[2-(dimethylamino)ethoxy]-.alpha.-methylbenzyl]-', 'S-Doxylamine', '()-Doxylamine', 'PYRIDINE, 2-(.ALPHA.-(2-(DIMETHYLAMINO)ETHOXY)-.ALPHA.-METHYLBENZYL)-', 'Spectrum_001014', 'DOXYLAMINE [MI]', 'Prestwick0_000027', 'Prestwick1_000027', 'Prestwick2_000027', 'Prestwick3_000027', 'Spectrum2_000115', 'Spectrum3_000409', 'Spectrum4_000528', 'Spectrum5_000949', 'DOXYLAMINE [HSDB]', 'DOXYLAMINE [VANDF]', 'N,N-DIMETHYL-2-', 'SCHEMBL4709', 'CHEMBL1004', 'DOXYLAMINE [WHO-DD]', 'Lopac0_000348', 'BSPBio_000093', 'BSPBio_001938', 'KBioGR_001135', 'KBioSS_001494', 'DivK1c_000841', 'SPBio_000130', 'SPBio_002014', 'BPBio1_000103', 'DTXCID102970', 'GTPL7171', 'KBio1_000841', 'KBio2_001494', 'KBio2_004062', 'KBio2_006630', 'KBio3_001158', 'R06AA09', 'NINDS_000841', 'HMS3604L05', 'BCP09058', 'N,N-dimethyl-2-[(1-phenyl-1-pyridin-2-ylethyl)oxy]ethanamine', 'AKOS005657227', 'CCG-204443', 'DB00366', 'SDCCGSBI-0050336.P005', 'IDI1_000841', 'NCGC00021147-02', 'NCGC00021147-03', 'NCGC00021147-04', 'NCGC00021147-05', 'NCGC00021147-06', 'NCGC00021147-08', 'NCGC00021147-09', 'NCGC00021147-13', 'NCGC00021147-21', 'NCGC00089789-02', 'NCGC00089789-04', 'NCGC00089789-05', 'AC-15949', 'SBI-0050336.P004', 'AB00053466', 'NS00000474', 'D07878', 'EN300-123421', 'AB00053466-18', 'AB00053466_19', 'AB00053466_20', '.alpha.-Dimethylaminoethoxyphenylmethyl-2-picoline', 'L001076', 'Q423390', '2-DIMETHYLAMINOETHOXYPHENYL-METHYL-2-PICOLINE', 'BRD-A44008656-036-05-0', 'BRD-A44008656-036-15-9', 'Z2242151271', 'Phenyl-2-pyridylmethyl-.beta.-N,N-dimethylaminoethyl ether', 'N,N-dimethyl-2-(1-phenyl-1-(pyridin-2-yl)ethoxy)ethanamine', 'N,N-Dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine #', '2-(.alpha.-(2-(Dimethylamino)ethoxy)-.alpha.-methylbenzyl)pyridine', '2-(alpha(2-(DIMETHYLAMINO)ETHOXY)-alpha-METHYLBENZYL)PYRIDINE', 'N,N-dimethyl-2-(1-phenyl-1-(pyridin-2-yl)ethoxy)ethan-1-amine', '2-(.ALPHA.(2-(DIMETHYLAMINO)ETHOXY)-.ALPHA.-METHYLBENZYL)PYRIDINE', '2-(ALPHA-(2-DIMETHYLAMINOETHOXY)-ALPHA-METHYLBENZYL) PYRIDINE', 'Doxylamine (succinate)', '562-10-7', 'doxylamine', 'Doxylamine (succinate)', '562-10-7']	270.173213	2.813880000000001	positive	mcedrug	pluskal_fda_drugs_5005_A6_id
QRZAKQDHEVVFRX-UHFFFAOYSA-N	QRZAKQDHEVVFRX	O=C(O)Cc1ccc(-c2ccccc2)cc1	O=C(O)Cc1ccc(-c2ccccc2)cc1	felbinac	"['felbinac', '4-BIPHENYLACETIC ACID', '5728-52-9', 'Traxam', '4-Biphenylylacetic acid', 'Dolinac', 'Napageln', 'biphenyl-4-ylacetic acid', '4-Carboxymethylbiphenyl', '2-(4-phenylphenyl)acetic acid', 'p-Biphenylylacetic acid', ""[1,1'-Biphenyl]-4-acetic acid"", 'p-Biphenylacetic acid', 'Seltouch', 'LJC 10,141', '4-Biphenylaceticacid', 'Acetic acid, (4-biphenylyl)-', 'CL 83544', 'LY 61017', ""(1,1'-Biphenyl)-4-acetic acid"", 'Biphenyl-4-yl-acetic acid', 'L-141', 'NSC 16284', '2-(biphenyl-4-yl)acetic acid', ""2-([1,1'-biphenyl]-4-yl)acetic acid"", 'LJC-10141', 'MFCD00004351', 'NSC-16284', '(Biphenyl-4-yl)acetic acid', 'CL-83544', 'CL 83,544', 'MLS000069466', '94WNJ5U8L7', 'DTXSID0045389', 'CHEBI:31597', ""[1,1'-Biphenyl]-4-ylacetic acid"", 'Ly-61017', 'NCGC00016660-01', 'SMR000059071', 'CAS-5728-52-9', 'Felbinacum [Latin]', 'Felbinaco [Spanish]', 'DTXCID8025389', 'Felbinacum', 'Felbinaco', 'Biphenyl-4-acetic acid', ""2-{[1,1'-biphenyl]-4-yl}acetic acid"", 'Felbinac [USAN:INN:BAN:JAN]', 'EINECS 227-233-2', 'BRN 1211592', 'UNII-94WNJ5U8L7', 'Dolonac', 'Flexfree', 'Ledergel', 'Napagel', 'Selspot', 'Sumilu', 'L 141', 'Zenol EXUM', 'Felbinac (TN)', 'BP4', 'Dolinac (TN)', 'BPAA', 'EMEC', '4-biphenyl acetic acid', '4-biphenyl-acetic acid', 'FELBINAC [USAN]', 'Opera_ID_534', 'FELBINAC [INN]', 'FELBINAC [JAN]', 'FELBINAC [MI]', '4-biphenylyl acetic acid', '4-phenylphenylacetic acid', 'Prestwick0_000893', 'Prestwick1_000893', 'Prestwick2_000893', 'Prestwick3_000893', ""(4'-biphenyl)acetic acid"", 'FELBINAC [WHO-DD]', 'Oprea1_058748', 'SCHEMBL26084', 'BSPBio_000706', '4-Biphenylacetic acid, 98%', 'SPBio_002915', ""4-[l,l'biphenyl]ylacetic acid"", 'BPBio1_000778', 'CHEMBL413965', 'Felbinac (JP17/USAN/INN)', 'FELBINAC [EP MONOGRAPH]', ""1,1'-biphenyl-4-ylacetic acid"", 'HFN-310', 'BDBM223312', 'HMS1570D08', 'HMS2097D08', 'HMS3714D08', 'Pharmakon1600-01506160', 'BCP18699', 'CS-D1194', 'HY-B0641', 'NSC16284', 'Tox21_110549', 'AR1730', 'NSC760372', 's3685', 'AKOS000119696', 'Felbinac; (Biphenyl-4-yl)acetic acid', 'Tox21_110549_1', ""[1,1'-Biphenyl]-4-ylacetic acid #"", 'AC-8104', 'AS-2883', 'CCG-213621', 'CS-8026', 'DB07477', 'NSC-760372', 'NCGC00016660-02', 'NCGC00016660-03', 'NCGC00016660-04', 'NCGC00016660-06', 'AB00384278', 'B1278', 'FT-0602170', 'FT-0617678', 'NS00008983', 'EN300-20102', 'B-2700', 'D01675', 'AB00384278_14', 'SR-01000003008', 'Q3742067', 'SR-01000003008-2', 'BRD-K91740057-001-16-4', 'F2191-0076', 'Felbinac, European Pharmacopoeia (EP) Reference Standard', 'Z104476858', 'felbinac', 'Felbinac', '5728-52-9']"	212.08373	2.5459700000000005	missing	mcedrug	pluskal_fda_drugs_5005_A6_id
UXOWGYHJODZGMF-QORCZRPOSA-N	UXOWGYHJODZGMF	COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1	COCCCOc1c(OC)ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1	Aliskiren	['Aliskiren', '173334-57-1', 'Rasilez', 'SPP100', 'SPP 100', 'Aliskiren(CGP 60536)', 'UNII-502FWN4Q32', 'CGP60536B', 'HSDB 7843', 'SPP-100', 'Aliskiren fumarate', 'CHEBI:601027', '502FWN4Q32', 'CGP-060536B', 'CHEMBL1639', '(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide', 'CGP 60536', 'DTXSID40891494', '(2S,4S,5S,7S)-5-AMINO-N-(2-CARBAMOYL-2-METHYLPROPYL)-4-HYDROXY-2-ISOPROPYL-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-8-METHYLNONANAMIDE', 'Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis-(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-', '5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide fumarate', 'Aliskiren [INN]', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide', 'Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-', 'NCGC00186464-01', 'aliskirene', 'aliskirenum', 'Aliskireno', 'CGP 60536;CGP60536B;SPP 100', 'Aliskiren [USAN:INN:BAN]', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonamide', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonamide', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methyl-2-(propan-2-yl)nonanamide', '(2S,4S,5S,7S)-5-amino-N-[2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide', 'Rasilez (TN)', 'Aliskiren-hemifumarate', 'ALISKIREN [MI]', 'Aliskiren (USAN/INN)', 'ALISKIREN [HSDB]', 'ALISKIREN [USAN]', 'ALISKIREN [VANDF]', 'ALISKIREN [WHO-DD]', 'ALISKIREN [EMA EPAR]', 'SCHEMBL455490', 'GTPL4812', 'BDBM17950', 'C09XA02', 'UXOWGYHJODZGMF-QORCZRPOSA-N', 'DTXCID401030595', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide', 'MFCD09839018', 's5767', 'AKOS015852572', 'AKOS015888741', 'CS-0443', 'DB09026', 'NCGC00186464-02', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide', '2(S),4(S),5(S),7(S)-N-(2-carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-(4-methoxy-3-(3-methoxypropoxy)phenyl)octanamid hemifumarate', 'AS-80517', 'HY-12176', 'SBI-0206888.P001', 'NS00007787', 'D03208', 'EN300-708809', 'AB01274865-01', 'AB01274865_02', 'AB01274865_03', 'Q414904', 'BRD-K30020243-051-01-7', '(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl)-2-methylpropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonamide', '(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxo-propyl)-4-hydroxy-2-isopropyl-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-nonanamide', '(2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide', '(2s,4s,5s,7s)-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-8-methylnonanamide', '1327153-71-8', '2(S),4(S),5(S),7(S)-N-(2-carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-', '5(S)-Amino-4(S)-hydroxy-2(S),7(S)-diisopropyl-8-[4-methoxy-3-(3-methoxypropyloxy)-phenyl]-octanoic acid N-(2-carbamoyl-2,2-dimethyl-ethyl)-amide', 'C41', 'Aliskiren (hemifumarate)', '173334-58-2', 'Aliskiren', 'Aliskiren (hemifumarate)', '173334-58-2']	551.393436	2.313970000000004	both	mcedrug	pluskal_fda_drugs_5005_A7_id
FJZZPCZKBUKGGU-AUSIDOKSSA-N	FJZZPCZKBUKGGU	CCCCCCCC(=O)NC(CN1CCCC1)C(O)c1cc2c(cc1)OCCO2	CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2	ELIGLUSTAT	['ELIGLUSTAT', '491833-29-5', 'Genz-99067', 'Genz 99067', 'GENZ-112638', 'N-((1R,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide', 'UNII-DR40J4WA67', 'Eliglustat free base', 'DR40J4WA67', 'CHEBI:82752', '491833-29-5 (free base)', 'N-[(1r,2r)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide', 'N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(pyrrolidin-1-ylmethyl)ethyl)octanamide', 'Octanamide, N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl)-', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide', 'Eliglustat [USAN:INN]', 'Eliglustatum', 'N-((1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl)octanamide', 'N-((1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide', 'N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl]octanamide', 'MFCD19443735', 'ELIGLUSTAT [MI]', 'ELIGLUSTAT [INN]', 'Eliglustat (USAN/INN)', 'ELIGLUSTAT [USAN]', 'ELIGLUSTAT [VANDF]', 'Eliglustat(Genz-99067)', 'Eliglustat; Genz 99067', 'ELIGLUSTAT [WHO-DD]', 'SCHEMBL421755', 'GTPL7536', 'CHEMBL2110588', 'A16AX10', 'DTXSID20964175', 'GLXC-90436', 'EX-A2301', 'N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1- pyrrolidinyl)-2-propanyl]octanamide;eliglustat tartrate', 's7852', 'AKOS022185521', 'CCG-101413', 'CS-5424', 'DB09039', 'NCGC00509905-01', 'AC-35323', 'BS-17368', 'HY-14885', 'NS00040664', 'D09893', 'EN300-259910', 'F53213', 'Q21011224', '1000191-50-3', 'N-((1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(PYRROLIDIN-1- YLMETHYL)ETHYL)OCTANAMIDE', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide', 'N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide', 'OCTANAMIDE, N-((1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(1- PYRROLIDINYLMETHYL)ETHYL)-', 'Octanamide, N-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-; N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide; Cerdelga; Eliglustat; Genz 99067', 'Eliglustat (hemitartrate)', '928659-70-5', 'ELIGLUSTAT', 'Eliglustat (hemitartrate)', '928659-70-5']	404.267508	2.452770000000001	both	mcedrug	pluskal_fda_drugs_5005_A7_id
QNZCBYKSOIHPEH-UHFFFAOYSA-N	QNZCBYKSOIHPEH	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	Apixaban	['Apixaban', '503612-47-3', 'Eliquis', 'BMS-562247-01', 'BMS-562247', 'BMS 562247-01', '1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide', 'apixabanum', '1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide', 'UNII-3Z9Y7UWC1J', '3Z9Y7UWC1J', 'CHEBI:72296', 'Apixaban 13CD3', 'HSDB 8223', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide', 'CHEMBL231779', 'DTXSID80436500', 'Apixaban (BMS 562247-01)', 'MFCD11977295', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide', 'APIXABAN (MART.)', 'APIXABAN [MART.]', '1-(4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXOPIPERIDIN-1-YL)PHENYI)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO(3,4-C)PYRIDINE-3-CARBOXAMIDE', '1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4c)pyridine-3-carboxamide', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide', '1H-Pyrazolo(3,4-c)pyridine-3-carboxamide,4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-', 'Apixaban [USAN]', 'GG2', 'Eliquis (TN)', 'Apixaban (JAN/USAN/INN)', 'Apixaban [USAN:INN:JAN]', 'Apixaban- Bio-X', 'Apixaban(BMS-562247-01)', 'C25H25N5O4', '1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo(3,4-c)pyridine-3-carboxamide', 'BMS 562247', 'BMS562247-01', 'APIXABAN [INN]', 'APIXABAN [JAN]', 'APIXABAN [MI]', 'APIXABAN [VANDF]', 'APIXABAN [WHO-DD]', 'APIXABAN [EMA EPAR]', 'MLS006010026', 'SCHEMBL118023', 'ELIQUIS30-Day Starter Pack', 'APIXABAN [ORANGE BOOK]', 'GTPL6390', 'Apixaban,BMS-562247-01', 'BDBM19023', 'AMY1826', 'B01AF02', 'DTXCID60387324', 'EX-A048', '2p16', 'QNZCBYKSOIHPEH-UHFFFAOYSA-N', 'BCPP000396', 'HMS3655O07', 'BCP02451', '503612-47-3, Eliquis,', 'BMS562247', 'NSC784102', 's1593', 'AKOS005146204', 'BCP9000310', 'CCG-229675', 'CS-0401', 'DB06605', 'ME-0152', 'NSC-784102', 'PB10976', 'NCGC00346555-01', 'NCGC00346555-02', 'NCGC00346555-05', 'NCGC00346555-08', '1-(4-Methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid amide', 'AC-26301', 'BM164185', 'HY-50667', 'SMR004676529', 'SY097159', 'FT-0686944', 'NS00014946', 'SW220177-1', 'D03213', 'AB01565766_02', 'AR-270/43507990', 'Q414462', 'J-200194', '4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-', 'Z195110238', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo piperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide', '1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxamide', '1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide', '1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide?BMS-562247; BMS-562247-01', '1H-PYRAZOLO(3,4-C)PYRIDINE-3-CARBOXAMIDE, 4,5,6,7-TETRAHYDRO-1-( 4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXO-1-PIPERIDINYL)PHENYL)-', '1H-Pyrazolo(3,4-c)pyridine-3-carboxamide, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-', 'Apixaban', 'Apixaban', '503612-47-3']	459.190654	1.1218300000000003	positive	mcedrug	pluskal_fda_drugs_5005_A7_id
WDFKMLRRRCGAKS-UHFFFAOYSA-N	WDFKMLRRRCGAKS	Oc1c(Cl)cc(Cl)c2cccnc12	Oc1c(Cl)cc(Cl)c2cccnc12	chloroxine	['chloroxine', '773-76-2', '5,7-Dichloroquinolin-8-ol', '5,7-Dichloro-8-hydroxyquinoline', '5,7-Dichloro-8-quinolinol', 'Capitrol', 'Chlorquinol', 'Dichloroxin', 'Quixalin', 'Chloroxyquinoline', 'Dichloroquinolinol', 'Dikhloroskin', 'Clofuzid', 'Endiaron', 'Dichlorohydroxyquinoline', 'Chlofucid', 'Quinolor', 'Quesyl', '5,7-Dichlorooxine', '5,7-Dichloroxine', 'Chlorohydroxyquinoline', '5,7-Dichloro-8-oxyquinoline', '8-QUINOLINOL, 5,7-DICHLORO-', 'Chloroxine [USAN]', '5,7-Dichlor-8-hydroxychinolin', 'NSC 3904', 'CCRIS 5751', 'CHQ', 'NSC-3904', 'EINECS 212-258-3', 'UNII-2I8BD50I8B', 'BRN 0153606', '2I8BD50I8B', 'DTXSID5022801', 'SQ 16401', 'CHEBI:59477', 'NSC3904', 'MFCD00006786', 'DTXCID202801', '5,7-Dichloro-8-hydroquinoline', '5-21-03-00286 (Beilstein Handbook Reference)', 'Chloroxine (USAN)', 'AS-229', 'dichloroquine', 'NCGC00095264-01', 'CHLOROXINE (MART.)', 'CHLOROXINE [MART.]', 'CAS-773-76-2', 'Capitrol Cream Shampoo', 'SR-01000747474', '5,7-Dichlor-8-hydroxychinolin [German]', '5,7-Dichloroquinolin-8-ol; Clioquinol Imp. B (EP); Clioquinol Impurity B', 'Capitrol (TN)', 'Spectrum_001434', 'CHLOROXINE [MI]', '5,7-Dichloro-8-oxine', 'Spectrum2_000687', 'Spectrum3_001156', 'Spectrum4_000744', 'Spectrum5_001444', 'CHLOROXINE [VANDF]', '8-Quinolinol,7-dichloro-', 'cid_2722', 'SCHEMBL3350', '5,7-Dichloro-8-Quinoliol', 'CHLOROXINE [WHO-DD]', 'Oprea1_486275', 'REGID_for_CID_2722', 'BSPBio_002711', 'KBioGR_001068', 'KBioSS_001914', 'MLS000681736', 'BIDD:GT0763', 'DivK1c_000578', 'SPECTRUM1503202', 'SPBio_000813', 'CHEMBL1200596', 'CHLOROXINE [ORANGE BOOK]', 'BDBM32147', 'HMS501M20', 'KBio1_000578', 'KBio2_001914', 'KBio2_004482', 'KBio2_007050', 'KBio3_002211', 'NINDS_000578', 'HMS1923K05', 'HMS2092N04', 'HMS2609A16', 'HMS3259E17', 'HMS3655G16', 'HMS3712O06', 'Pharmakon1600-01503202', 'Capitrol Cream Shampoo (Salt/Mix)', 'AMY23282', 'component of Capitrol Cream Shampoo', 'HY-B0295', '5,7-Dichloro-8-quinolinol, 99%', 'Tox21_111494', 'AC9195', 'CCG-40039', 'NSC758398', 's1839', '5,7-dichloroquinolin-8-ol;chloroxine', 'AKOS000271338', 'Tox21_111494_1', 'AC-4820', 'DB01243', 'NC00505', 'NSC-758398', 'IDI1_000578', 'UPCMLD0ENAT5752182:001', 'NCGC00095264-02', 'NCGC00095264-03', 'NCGC00095264-04', 'NCGC00095264-05', 'SMR000312779', 'SY016017', 'TG2-36-1', 'SBI-0051782.P002', 'A9795', 'D0412', 'FT-0623709', 'NS00004348', 'SW198618-2', 'D03472', 'EN300-207135', 'AB00052323-08', 'AB00052323_09', 'AB00052323_10', 'SR-01000747474-2', 'SR-01000747474-3', 'W-104320', 'BRD-K17075857-001-06-9', 'Q12029435', 'F0918-0943', 'Z111781330', 'chloroxine', 'Chloroxine', '773-76-2']	212.974819	2.35637	positive	mcedrug	pluskal_fda_drugs_5005_A7_id
VOXZDWNPVJITMN-SFFUCWETSA-N	VOXZDWNPVJITMN	CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2O	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1CC[C@H]2O	17alpha-Estradiol	['17alpha-Estradiol', '57-91-0', 'alpha-Estradiol', 'Alfatradiol', 'Epiestradiol', '17a-estradiol', '17-alpha-Estradiol', 'Epiestrol', '3,17-Dihydroxyestratriene', 'Estradiol-17alpha', '17.alpha.-Estradiol', '17-Epiestradiol', 'Alfatradiol [INN]', 'Estra-1,3,5(10)-triene-3,17alpha-diol', '(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', '17alpha estradiol', 'NSC 20293', 'Estradiol, .alpha.-', '17.alpha.-Oestradiol', 'Oestradiol-17.alpha.', '.alpha.-Estradiol', 'Estradiol 17-.alpha.', 'Estradiol, 17.alpha.-', '(17alpha)-estra-1,3,5(10)-triene-3,17-diol', 'DTXSID8022377', 'CHEBI:17160', '3VQ38D63M7', 'Alfatradiol (INN)', '(8R,9S,13S,14S,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'Estra-1,3,5(10)-triene-3,17.alpha.-diol', '17-alpha-Estradiol 100 microg/mL in Acetonitrile', 'DTXCID702377', 'C18H24O2', '17?-Estradiol', 'a-Estradiol', 'Estra-1,3,5(10)-triene-3,17-diol, (17.alpha.)-', 'CAS-57-91-0', 'Estra-1,3,5(10)-triene-3,17alpha-diol (17alpha-Estradiol; 17-epi-Estradiol)', '(1S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol', 'Oestradiol-17alpha', 'Oestradiol-17-alpha', '3,3,5(10)-triene', 'NSC20293', 'UNII-3VQ38D63M7', 'CCRIS 7203', 'MFCD00064144', 'alpha -Estradiol', '17a-Oestradiol', '1,3,5-Estratriene-3,17.alpha.-diol', '17-epi-Estradiol', 'I+/--Astradiol', '17 alpha-estradiol', 'EINECS 200-354-8', 'Estra-1,3,5(10)-triene-3,17-diol, (17a)-', 'Alphaestradiol powder', '1,3,5-Estratriene-3,17-alpha-diol', '17alpha-E2', 'Estradiol, 17alpha-', 'BRN 2698044', 'Oestra-1,3,5(10)-triene-3,17.alpha.-diol', '3,17.alpha.-Dihydroxyestra-1,3,5(10)-triene', 'alpha-Estradiol, 98%', '(17?)-Estra-1,3,5(10)-triene-3,17-diol', '3,17.alpha.-Dihydroxyoestra-1,3,5(10)-triene', 'ESTRADIOL, ALPHA-', 'Oestra-1,3,5(10)-triene-3,17alpha-diol', 'UPCMLD-DP131', '3,17alpha-Dihydroxyestra-1,3,5(10)-triene', '3,17alpha-Dihydroxyoestra-1,3,5(10)-triene', '3,17-alpha-Dihydroxyoestra-1,3,5(10)-triene', 'ALFATRADIOL [MART.]', 'Ethinyl Estradiol Impurity L', 'KBioGR_002281', 'KBioSS_002282', '4-06-00-06611 (Beilstein Handbook Reference)', 'BIDD:ER0163', 'SCHEMBL121568', 'CHEMBL286452', '.ALPHA.-ESTRADIOL [MI]', 'UPCMLD-DP131:001', 'BDBM20624', 'GTPL12600', 'HY-B0141A', 'KBio2_002281', 'KBio2_004849', 'KBio2_007417', 'KBio3_002761', 'MITO-4509', '17A-ESTRADIOL [WHO-DD]', 'ABP-150', 'cMAP_000011', '1,3,5-Estratriene-3,17a-diol', 'Tox21_201262', 'Tox21_303644', 'HB2493', 'LMST02010029', 's5910', '1,5-Estratriene-3,17.alpha.-diol', 'AKOS024457306', 'AC-2168', 'GS-5672', 'MX-4509', 'NCGC00161666-01', 'NCGC00161666-02', 'NCGC00161666-03', 'NCGC00161666-04', 'NCGC00256569-01', 'NCGC00258814-01', 'alpha-Estradiol, powder, >=98% (TLC)', 'Estra-1,3,5(10)-triene-3,17a-diol', 'Oestra-1,3,5(10)-triene-3,17a-diol', '1,3,5(10)-Estratriene-3,17alpha-diol', '3,17a-Dihydroxyestra-1,3,5(10)-triene', '3,17a-Dihydroxyoestra-1,3,5(10)-triene', 'CS-0014231', 'E0919', 'Estra-1,5(10)-triene-3,17.alpha.-diol', 'NS00075580', 'Oestra-1,5(10)-triene-3,17.alpha.-diol', '3,17alpha-Dihydroxy-1,3,5(10)-estratriene', 'C02537', 'D07121', 'H10403', 'ETHINYLESTRADIOL IMPURITY L [EP IMPURITY]', '13b-Methyl-1,3,5(10)-gonatriene-3,17a-diol', 'alpha-Estradiol, VETRANAL(TM), analytical standard', 'Q4721888', 'WLN: L E5 B666TTT&J E1 FQ OQ 17-ALPHA', '13beta-methyl-1,3,5(10)-gonatrien-3,17alpha-diol', 'Estra-1,5(10)-triene-3,17-diol, (17.alpha.)-', 'ESTRADIOL HEMIHYDRATE IMPURITY B [EP IMPURITY]', 'Estra-1,3,5(10)-triene-3,17-diol, (17-alpha)-', '23E54080-77C2-4457-A388-FCBCE0B68C38', '17alpha-Estradiol (17-epi-Estradiol; Estra-1,3,5(10)-triene-3,17alpha-diol)', '17alpha-Estradiol', 'Alpha-Estradiol', '57-91-0']	272.17763	3.037370000000001	missing	mcedrug	pluskal_fda_drugs_5005_A7_id
ZZORFUFYDOWNEF-UHFFFAOYSA-N	ZZORFUFYDOWNEF	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	sulfadimethoxine	['sulfadimethoxine', 'Sulphadimethoxine', '122-11-2', 'Sulfadimethoxydiazine', 'Albon', 'Sulfadimethoxin', 'Sulfadimetoxin', 'Sulfadimetoxina', 'Dimetazina', 'Madribon', 'Agribon', '4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfadimethoxinum', '4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide', 'Arnosulfan', 'Neostrepal', 'Theracanzan', 'Bactrovet', 'Deposul', 'Diasulfa', 'Diasulfyl', 'Dinosol', 'Dorisul', 'Madrigid', 'Madriqid', 'Madroxin', 'Madroxine', 'Maxulvet', 'Memcozine', 'Metoxidon', 'Omnibon', 'Persulfen', 'Radonin', 'Redifal', 'Roscosulf', 'Scandisil', 'Sulfastop', 'Sulfoplan', 'Abcid', 'Fuxal', 'Sudine', 'Sulxin', 'Symbio', 'Sulfadimetossina', 'Dimethoxysulfadiazine', '2,6-Dimethoxy-4-sulfanilamidopyrimidine', 'Solfadimetossina', '2,4-Dimethoxy-6-sulfanilamido-1,3-diazine', '6-Sulfanilamido-2,4-dimethoxypyrimidine', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-', 'NSC 683544', '2,6-Dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine', 'Agribon (TN)', 'Abcid (TN)', 'Di-Methox', 'SULFAMED-G', 'CHEBI:32161', 'UNII-30CPC5LDEX', '30CPC5LDEX', '4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide', 'EINECS 204-523-7', 'NSC-683544', 'NSC-757860', 'Sulfadimethoxinum [INN-Latin]', 'Sulfadimetoxina [INN-Spanish]', 'BRN 0306856', 'CCRIS 9326', 'DTXSID1023607', 'N(sup 1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'N1-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'Sulfadimethoxine-13C6', 'N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide', 'MLS000069720', '4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzolsulfonamid', 'DTXCID303607', 'Sulfanilamide, N(sup 1)-(2,6-dimethoxy-4-pyrimidinyl)-', '5-25-13-00290 (Beilstein Handbook Reference)', 'MFCD00057345', 'NSC683544', 'NCGC00016375-01', 'CAS-122-11-2', 'SMR000017367', 'Sulfadimethoxine [USP:INN:BAN:JAN:NF]', 'Sulfadimethoxinum (INN-Latin)', 'Sulfadimetoxina (INN-Spanish)', 'SULFADIMETHOXINE (MART.)', 'SULFADIMETHOXINE [MART.]', 'SULFADIMETHOXINE (USP-RS)', 'SULFADIMETHOXINE [USP-RS]', 'Sulfadimetoxine', 'Neostreptal', 'Sulfadimoxine', 'Suldixine', 'Sulfabon', 'Sulfadimethoxine [JAN]', 'Solfadimetossina [DCIT]', 'Sulfadimetossina [Italian]', 'SULFADIMETHOXINE (USP IMPURITY)', 'SULFADIMETHOXINE [USP IMPURITY]', 'SULFADIMETHOXINE (USP MONOGRAPH)', 'SULFADIMETHOXINE [USP MONOGRAPH]', 'Sulfadimethoxine (USP:INN:BAN:JAN:NF)', 'SR-01000000227', 'Ultrasulfon', 'Lasibon', 'Mecozine', 'Sulforal', 'Sumbio', 'AlbonBolus', 'Sdmo', 'SulfaMed', 'Albon Tablets', 'Albon or Agribon', 'Albon (veterinary)', 'Prestwick_979', 'Rofenaid (Salt/Mix)', 'Spectrum_001408', 'Sulfasol Soluble Powder', 'Opera_ID_1856', 'Prestwick0_000728', 'Prestwick1_000728', 'Prestwick2_000728', 'Prestwick3_000728', 'Spectrum2_001419', 'Spectrum3_001454', 'Spectrum4_000442', 'Spectrum5_001221', 'Albon Oral Suspension 5%', 'Di-Methox Injection 40%', 'CBKinase1_000256', 'CBKinase1_012656', 'Epitope ID:122237', 'Bactrovet Tablets 250 mg', 'SULFADIMETHOXINE40%', 'Cambridge id 5251398', 'Oprea1_486812', 'Oprea1_495206', 'SCHEMBL93845', 'Sulfadimethoxine (JAN/USP)', 'BSPBio_000656', 'BSPBio_002947', 'KBioGR_000824', 'KBioSS_001888', 'SULFADIMETHOXINE [MI]', 'sulfadimethoxine oral solution', 'Medacide-SDM Injection 10%', 'MLS000103402', 'MLS000104965', 'MLS001148602', 'CHEMBL62193', 'DivK1c_000088', 'SPECTRUM1501144', 'SULFADIMETHOXINE [INN]', 'SPBio_001498', 'SPBio_002595', 'Sulfadimethoxine Soluble Powder', 'BPBio1_000722', 'Sulfadimethoxine Injection 40%', 'component of Prazil (Salt/Mix)', 'component of Primor (Salt/Mix)', 'GTPL12638', 'HMS500E10', 'KBio1_000088', 'KBio2_001888', 'KBio2_004456', 'KBio2_007024', 'KBio3_002447', '4-Sulfa-2,6-dimethoxypyrimidine', 'Albon S.R. (Sustained Release)', 'J01ED01', 'SULFADIMETHOXINE [WHO-DD]', 'Sulfadimethoxine Solution 12.5%', 'component of Maxutrim (Salt/Mix)', 'component of Rofenaid (Salt/Mix)', 'NINDS_000088', '[(4-aminophenyl)sulfonyl](2,6-dimethoxypyrimidin-4-yl)amine', 'Bactrovet Oral Suspension 12.5%', 'HMS1570A18', 'HMS1921J15', 'HMS2090P11', 'HMS2092F21', 'HMS2097A18', 'HMS2230L05', 'HMS3370K02', 'HMS3655H05', 'HMS3714A18', 'Pharmakon1600-01501144', 'component of Trivalbon (Salt/Mix)', 'BCP15413', 'HY-B0337', 'Tox21_110405', 'CCG-38972', 'NSC757860', 's1962', 'SULFADIMETHOXINE [GREEN BOOK]', 'AKOS000485038', 'Sulfadimethoxine 12.5% Oral Solution', 'Tox21_110405_1', 'DB06150', 'KS-5335', 'Sulfadimethoxine for peak identification', '4-Sulfanilamido-2,6-dimethoxypyrimidine', 'Di-Methox Concentrated Solution 12.5%', 'IDI1_000088', 'SMP2_000079', '2,4-Dimethoxy-6-Sulfanilamidopyrimidine', 'NCGC00016375-02', 'NCGC00016375-03', 'NCGC00016375-04', 'NCGC00016375-05', 'NCGC00016375-06', 'NCGC00016375-09', 'NCGC00016375-10', 'NCGC00024020-03', 'NCGC00024020-04', 'AC-10998', 'SBI-0051656.P002', '6-Sulfanilamido-2,4-dimethoxy-1,3-diazine', 'AB00052219', 'FT-0603324', 'NS00000200', 'SW149624-4', 'Sulfadimethoxine Concentrated Solution 12.5%', '2,4-Dimethoxy-6-sulfanilamido-1,3-pyrimidine', 'D01142', 'EN300-761486', 'H10770', 'AB00052219-15', 'AB00052219-17', 'AB00052219_18', 'AB00052219_19', 'Sulfadimethoxine 1000 microg/mL in Acetonitrile', 'A804847', 'J-004764', 'Q4921678', 'SR-01000000227-2', 'SR-01000000227-4', 'Sulfadimethoxine, VETRANAL(TM), analytical standard', 'Sulfanilamide, N1-(2,6-dimethoxy-4-pyrimidinyl)-', '4-(p-Aminobenzenesulfonamido)-2,6-dimethoxypyrimidine', 'BRD-K71125014-001-05-7', 'BRD-K71125014-001-07-3', 'BRD-K71125014-001-17-2', 'N(Sup1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'Z56763920', 'Sulfadimethoxine, analytical standard, >=98.5% (TLC)', '4-amino-N-[2,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide', 'Sulfadimethoxine, European Pharmacopoeia (EP) Reference Standard', 'AGRIBON Concentrated Solution 12.5%, ALBON Concentrated Solution 12.5%', 'Sulfadimethoxine, United States Pharmacopeia (USP) Reference Standard', 'Sulfadimethoxine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Sulfadimethoxine (sodium)', '1037-50-9', 'sulfadimethoxine', 'Sulfadimethoxine (sodium)', '1037-50-9']	310.073576	-0.9172499999999988	both	mcedrug	pluskal_fda_drugs_5005_A7_id
YASAKCUCGLMORW-UHFFFAOYSA-N	YASAKCUCGLMORW	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	rosiglitazone	['rosiglitazone', '122320-73-4', 'Avandia', 'Rosiglizole', '5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione', 'Brl-49653', 'Brl 49653', 'Rezult', 'BRL49653', 'Gaudil', 'Rosvel', 'TDZ 01', 'rosiglitazona', 'rosiglitazonum', 'Avandamet', 'Avandaryl', 'rosiglitazone (Avandia)', 'DTXSID7037131', 'C18H19N3O3S', 'CHEBI:50122', 'UNII-05V02F2KDG', 'NSC-758698', '05V02F2KDG', 'TDZ-01', 'HSDB 7555', '2,4-Thiazolidinedione, 5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-', '5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-2,4-thiazolidinedione', 'MFCD00871760', 'Rosigilitazone', '5-((4-(2-Methyl-2-(pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione-2-butenedioate', 'DTXCID5017131', '2,4-thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-', 'Rosiglitazone (INN)', 'NSC 758698', 'NCGC00095124-01', 'BRL 49653C', '5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', '5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione', 'ROSIGLITAZONE [INN]', '5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione', '5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'ROSIGLITAZONE (IARC)', 'ROSIGLITAZONE [IARC]', 'ROSIGLITAZONE (MART.)', 'ROSIGLITAZONE [MART.]', '5-[4-[2-[Methyl(2-pyridyl)amino]ethoxy]benzyl]thiazolidine-2,4-dione', 'Rosiglitazone [INN:BAN]', '5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione', '5-(4-(2-(N-METHYL-N-(2-PYRIDINYL)AMINO)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE', 'CAS-122320-73-4', 'SR-01000763023', 'Rosiglitazon', 'Rosigltazone', 'Rosi', 'Rosiglitazone base', '5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione', 'RGZ', 'Gaudil (TN)', 'Rosiglitazone- Bio-X', 'Spectrum_001703', '1217260-35-9', 'Spectrum2_001241', 'Spectrum3_000997', 'Spectrum4_001125', 'Spectrum5_001464', 'ROSIGLITAZONE [MI]', 'SCHEMBL5169', 'Dioxopromethazinehydrochloride', 'ROSIGLITAZONE [HSDB]', 'BSPBio_002693', 'KBioGR_001609', 'KBioSS_002183', 'ROSIGLITAZONE [VANDF]', 'SPECTRUM1504263', 'SPBio_001142', 'ROSIGLITAZONE [WHO-DD]', 'GTPL1056', 'ROSIGLITAZONE [EMA EPAR]', 'SCHEMBL14383595', 'KBio2_002183', 'KBio2_004751', 'KBio2_007319', 'KBio3_001913', 'A10BG02', 'Rosiglitazone, >=98% (HPLC)', 'HMS1922J11', 'HMS2094O13', 'HMS3649G08', 'HMS3656K16', 'HMS3744M11', 'HMS3871L03', 'HMS3884N08', 'Pharmakon1600-01504263', 'BCP03047', 'Tox21_111434', 'BDBM50030474', 'CCG-39102', 'HB2556', 'NSC758698', 'AKOS015894872', 'Tox21_111434_1', 'AC-3459', 'BCP9000017', 'CS-1088', 'DB00412', 'SB17326', 'NCGC00095124-02', 'NCGC00095124-03', 'NCGC00095124-04', 'NCGC00095124-05', 'NCGC00095124-06', 'NCGC00095124-08', 'BR164372', 'HY-17386', 'SY031184', 'BCP0726000232', 'FT-0602578', 'NS00008920', 'R0106', 'S2556', 'SW197573-6', '6P-065', 'D08491', 'S00306', 'AB00698473-15', 'AB00698473-17', 'AB00698473-18', 'AB00698473-19', 'AB00698473_20', 'AB00698473_21', 'AB00698473_22', 'AB00698473_23', 'Q424771', 'Q-201681', 'SR-01000763023-5', 'SR-01000763023-6', 'BRD-A97437073-001-02-3', 'BRD-A97437073-001-03-1', 'BRD-A97437073-001-04-9', 'SR-01000763023-12', '(+-)-5-(p-(2-(methyl-2-pyridylamino)ethoxy)benzyl)-2,4-thiazolidinedione', '(RS)-5-{4-[2-(Methyl-2-pyridylamino)ethoxy]benzyl}-2,4-thiazolidinedion', '5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)-benzyl)thiazolidine-2,4-dione', '5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4dione', 'IDMB (1uM BRL49653, 1uM Dexamethasone, 0.5uM IBMX, 10ug/mL Insulin)', '(+/-)-5-[p-[2-(methyl-2-pyridylamino)ethoxy]benzyl]-2,4-thiazolidinedione', '2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]- (9CI)', '5-[[4-[2-(methyl-(2-pyridyl)amino)ethoxy]phenyl]methyl] thiazolidine-2,4-dione', '5-[[4-[2-(methyl-2-pyridinylamino) ethoxy]phenyl]methyl]-2,4-thiazolidinedione', '5-[[4-[2-(Methyl-2-pyridinylamino)e thoxy]phenyl]methyl]-2,4-thiazolidinedione', '5-[[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '5-[4-[2-(N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl] thiazolidine-2,4-dione', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino]ethoxy]phenyl methyl]thiazolidine-2,4-dione', 'rosiglitazone', 'Rosiglitazone', '122320-73-4']	357.114712	1.5931699999999995	both	mcedrug	pluskal_fda_drugs_5005_A7_id
WCWSTNLSLKSJPK-LKFCYVNXSA-N	WCWSTNLSLKSJPK	CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	Cabotegravir	['Cabotegravir', '1051375-10-0', 'GSK1265744', 'GSK744', 'GSK-1265744', 'GSK1265744A', 'S-265744', 'GSK744 LAP', 'GSK-1265744A', 'S/GSK1265744', 'GSK744 LA', 'Cabotegravir (GSK744, GSK1265744)', 'GSK 744', 'GSK 1265744', 'HMH0132Z1Q', '(3S,11AR)-N-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', 'CAB', 'UNII-HMH0132Z1Q', '(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide', '(3S,11aR)-N-((2,4-difluorophenyl)methyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide', 'Cabotegravir [USAN:INN]', 'cabotegravirum', 'Apretude', '(3S,11aR)-N-[(2,4-Difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '744 LA', 'CABOTEGRAVIR [INN]', 'CABOTEGRAVIR [JAN]', 'CABOTEGRAVIR [USAN]', 'SCHEMBL82803', 'CABOTEGRAVIR [WHO-DD]', 'Cabotegravir (JAN/USAN/INN)', 'Cabotegravir;  GSK1265744', 'CHEMBL2403238', 'GTPL11386', 'DTXSID50146982', 'C19H17F2N3O5', 'CHEBI:172944', 'WCWSTNLSLKSJPK-LKFCYVNXSA-N', 'CABOTEGRAVIR [ORANGE BOOK]', 'AMY27899', 'BCP08631', 'EX-A2330', 'Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-, (3S,11aR)-;Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-, (3S,11aR)-', 'BDBM50492496', 'MFCD25976748', 's7766', 'CABENUVA COMPONENT CABOTEGRAVIR', 'AKOS027253403', 'Cabenuva (cabotegravir +  rilpivirine)', 'CCG-268708', 'CS-5078', 'DB11751', 'CABOTEGRAVIR COMPONENT OF CABENUVA', 'NCGC00386434-02', 'AC-30895', 'AS-61279', 'HY-15592', 'S/GSK1265744; GSK744', 'NS00073130', 'D10548', 'P14046', 'EN300-7388992', 'A902375', 'Q15411012', '(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0,3,7]trideca-9,12-diene-12-carboxamide', '(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0?,?]trideca-9,12-diene-12-carboxamide', '(3S,11aR)-N-((2,6-difluoropyridin-3-yl)methyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro(1,3)oxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide', '(3S,11aR)-N-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '(3S,11aR)-N-[(2,4-Difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '(3S,11aR)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,11,11a-tetrahydrooxazolo[[?]]pyrido[[?]]pyrazine-8-carboxamide', '(3s,11ar)-n-[(2,4-difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '1264720-72-0', 'N-((2,4-difluorophenyl)methyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro(1,3)oxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide', 'OXAZOLO(3,2-A)PYRIDO(1,2-D)PYRAZINE-8-CARBOXAMIDE, N-((2,4-DIFLUOROPHENYL)METHYL)-2,3,5,7,11,11A-HEXAHYDRO-6-HYDROXY-3-METHYL-5,7-DIOXO-, (3S,11AR)-', 'Cabotegravir', 'Cabotegravir', '1051375-10-0']	405.113627	1.23605	both	mcedrug	pluskal_fda_drugs_5005_A8_id
MFBCDACCJCDGBA-UHFFFAOYSA-N	MFBCDACCJCDGBA	CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1	CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1	Trifarotene	"['Trifarotene', '895542-09-3', 'CD5789', 'Aklief', 'UNII-0J8RN2W0HK', '0J8RN2W0HK', 'CD-5789', 'CD 5789', '4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(2-hydroxyethoxy)phenyl]benzoic acid', 'DTXSID30237781', ""3''-(tert-butyl)-4'-(2-hydroxyethoxy)-4''-(pyrrolidin-1-yl)-[1,1':3',1''-terphenyl]-4-carboxylic acid"", ""3''-Tert-butyl-4'-(2-hydroxyethoxy)-4''-(pyrrolidin-1-yl)(1,1':3',1'')terphenyl-4-carboxylic acid"", 'compound 15b (PMID: 29706423)', 'compound 15b [PMID: 29706423]', ""(1,1':3',1''-TERPHENYL)-4-CARBOXYLIC ACID, 3''-(1,1-DIMETHYLETHYL)-4'-(2-HYDROXYETHOXY)-4''-(1-PYRROLIDINYL)-"", ""4-[3'-tert-butyl-6-(2-hydroxyethoxy)-4'-(pyrrolidin-1-yl)-[1,1'-biphenyl]-3-yl]benzoic acid"", 'Trifarotene [INN]', 'Trifarotene [USAN:INN]', 'trifaroteno', 'trifarotenum', ""[1,1':3',1''-Terphenyl]-4-carboxylic acid, 3''-(1,1-dimethylethyl)-4'-(2-hydroxyethoxy)-4''-(1-pyrrolidinyl)-"", 'Aklief (TN)', 'TRIFAROTENE [MI]', 'Trifarotene (USAN/INN)', 'TRIFAROTENE [USAN]', 'TRIFAROTENE [WHO-DD]', 'SCHEMBL381493', 'GTPL9962', 'CHEMBL3707313', 'D10AD06', 'DTXCID80160272', 'TRIFAROTENE [ORANGE BOOK]', 'BCP31392', 'EX-A2704', 'BDBM50457548', 'AKOS037649283', 'AT10456', 'DB12808', 'BS-17812', 'BT166038', 'HY-100256', 'CS-0018407', 'NS00073363', 'D11225', 'CD5789; CD-5789; CD 5789', 'EN300-22147514', 'Q27236856', ""3'-[3-tert-butyl-4-(pyrrolidin-1-yl)phenyl]-4'-(2-hydroxyethoxy)-[1,1'-biphenyl]-4-carboxylic acid"", 'Trifarotene', 'Trifarotene', '895542-09-3']"	459.240959	4.275120000000003	both	mcedrug	pluskal_fda_drugs_5005_A8_id
WEQAYVWKMWHEJO-UHFFFAOYSA-N	WEQAYVWKMWHEJO	CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1	CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1	chlormezanone	['chlormezanone', '80-77-3', 'Trancopal', 'Chlormethazanone', 'Chlormethazone', 'Chlormezanon', 'Clormetazanone', 'Clormetazon', 'Phenarol', 'dl-Chlormezanone', 'Myolespen', 'Banabin', 'Clorilax', 'Miorilax', 'Rilansyl', 'Rilaquil', 'Rilassol', 'Supotran', 'Tanafol', 'Trancote', 'Alinam', 'Bisina', 'Rexan', 'Rilax', 'Banabin-sintyal', 'Muskel-Trancopal', 'Mio-sed', 'Banabil-sintyal', '2-(4-Chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide', 'Chlormezanonum', 'Tranrilax', 'Clormezanone', 'Rillasol', 'Suprotan', 'Dichloromezanone', 'Clormezanone [DCIT]', 'Dichloromethazanone', 'Clormezanona', 'Chlomedinon', 'Muskel', 'Lobak', '(+-)-Chlormezanone', '(+-)-Fenarol', 'Chlormezanonum [INN-Latin]', 'Clormezanona [INN-Spanish]', 'chlormezanona', 'C11H12ClNO3S', '2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one', 'WIN 4692', 'Fenaprim', 'Trancopa', 'HSDB 3300', '2-(p-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide', '2-(4-Chlorophenyl)-3-methyl-4-metathiazanone-1,1-dioxide', 'Chlormezanone (Trancopal)', '4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide', '2-(p-Chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide', 'EINECS 201-307-4', '(+)-Chlormezanone', '(-)-Chlormezanone', 'NSC 169108', 'NSC-169108', 'UNII-GP568V9G19', '(+)-Fenarol', '(-)-Fenarol', 'CHEBI:3619', 'DTXSID3022798', 'Chlormezanone, (+)-', 'Chlormezanone, (-)-', 'GP568V9G19', '2-(4-Chlorphenyl)-3-methyl-4-metathiazanon-1,1-dioxid', '4H-1,3-Thiazin-4-one, tetrahydro-2-(p-chlorophenyl)-3-methyl-, 1,1-dioxide', '4BU37OM8KL', '2-(4-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide', '4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-1,1-dioxide', '4H-1,3-Thiazin-4-one, 2-(p-chlorophenyl)tetrahydro-3-methyl-1,1-dioxide', '2-(para-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one, 1,1-dioxide', 'C14WB33Y0S', 'DTXCID502798', 'Chlormezanone 100 microg/mL in Ethanol', 'NCGC00015191-06', 'NCGC00015191-07', 'Rilasol', 'Transanate', '2-(4-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one-1,1-dioxide', 'Chlormezanonum (INN-Latin)', 'Clormezanona (INN-Spanish)', '102818-67-7', 'CHLORMEZANONE (MART.)', 'CHLORMEZANONE [MART.]', 'Chlormezanone [BAN:INN:JAN]', 'Chlormezanone [INN:BAN:JAN]', '4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide, (+)-', '4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide, (-)-', '102818-66-6', 'SMR001456219', 'SR-01000075208', 'TRANCOPAL (TN)', 'Chlormezanone (JAN/INN)', 'CAS-80-77-3', 'Prestwick_736', '(+/-)-chlormezanone', 'MUSKEL-TRANCOPHL', 'Spectrum_000414', '(.+/-.)-Fenarol', 'Prestwick0_000336', 'Prestwick1_000336', 'Prestwick2_000336', 'Prestwick3_000336', 'Spectrum2_001807', 'Spectrum3_001084', 'Spectrum4_001237', 'Spectrum5_001364', 'C-192', 'CHLORMEZANONE [MI]', '(.+/-.)-Chlormezanone', 'Biomol-NT_000277', 'UNII-4BU37OM8KL', 'CHLORMEZANONE [INN]', 'CHLORMEZANONE [JAN]', 'CHLORMEZANONE [HSDB]', 'UNII-C14WB33Y0S', 'Lopac0_000383', 'Oprea1_275911', 'BSPBio_000371', 'BSPBio_002728', 'CHLORMEZANONE [VANDF]', 'KBioGR_001734', 'KBioSS_000894', 'MLS003876813', 'MLS004773972', 'DivK1c_000886', 'SCHEMBL217864', 'SPECTRUM2300062', 'SPBio_001793', 'SPBio_002292', 'CHLORMEZANONE [WHO-DD]', 'BPBio1_000409', 'BPBio1_001189', 'GTPL7323', 'CHEMBL1200714', 'HMS502M08', 'KBio1_000886', 'KBio2_000894', 'KBio2_003462', 'KBio2_006030', 'KBio3_001948', 'WEQAYVWKMWHEJO-UHFFFAOYSA-', 'M03BB02', 'NINDS_000886', 'WEQAYVWKMWHEJO-UHFFFAOYSA-N', 'HMS1569C13', 'HMS2096C13', 'HMS3261M07', 'HMS3266A22', 'HMS3411M15', 'HMS3655N09', 'HMS3675M15', 'HMS3713C13', 'HMS3884E20', 'Pharmakon1600-02300062', 'CHLORMEZANONE [ORANGE BOOK]', 'BCP14385', 'HY-B0353', 'WLN: T6VN DSWTJ B1 CR DG', 'Tox21_110093', 'Tox21_113151', 'Tox21_302197', 'Tox21_500383', 'CCG-39616', 'HB0907', 'MFCD00143951', 'NSC169108', 'NSC759569', 's2021', 'Chlormezanone 1.0 mg/ml in Methanol', '4H-1,3-Thiazin-4-one, 2-(p-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide', 'AKOS000121464', 'AKOS016844064', 'Tox21_110093_1', 'DB01178', 'LP00383', 'NSC-759569', 'SDCCGSBI-0050370.P004', 'IDI1_000886', 'NCGC00015191-03', 'NCGC00015191-04', 'NCGC00015191-05', 'NCGC00015191-08', 'NCGC00015191-09', 'NCGC00015191-10', 'NCGC00015191-13', 'NCGC00015191-22', 'NCGC00024597-02', 'NCGC00024597-03', 'NCGC00024597-04', 'NCGC00024597-05', 'NCGC00024597-06', 'NCGC00255305-01', 'NCGC00261068-01', '2-(p-Chlorphenyl)-3-methyl-1,1-dioxide', 'SBI-0050370.P003', 'AB00052410', 'EU-0100383', 'FT-0623609', 'NS00008711', 'SW196880-3', 'EN300-21186', 'C76585', 'D00268', 'AB00052410_04', 'AB00052410_05', 'Q5102983', 'SR-01000075208-1', 'SR-01000075208-3', 'SR-01000075208-5', 'SR-01000075208-6', 'BRD-A20348246-001-05-9', 'BRD-A20348246-001-08-3', '2-(p-Chlorophenyl)tetrahydro-3-methyl-4H-1,1-dioxide', 'Z104493622', '4H-1, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide', '4H-1, 2-(p-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide', '2-(4-chlorophenyl)-3-methyl-1lambda6,3-thiazinane-1,1,4-trione', '2-(p-Chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-one, 1,1-dioxide', 'InChI=1/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3', 'chlormezanone', 'Chlormezanone', '80-77-3']	273.022642	1.56079	missing	mcedrug	pluskal_fda_drugs_5005_A8_id
PJSFRIWCGOHTNF-UHFFFAOYSA-N	PJSFRIWCGOHTNF	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	SULFADOXINE	"['SULFADOXINE', '2447-57-6', 'Sulphadoxine', 'Sulforthomidine', '4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfadoxin', 'Fanasil', 'Sulphormethoxine', 'Sulfadoxinum', 'Sulfadoxina', 'Fanzil', 'Ro 4-4393', 'Benzenesulfonamide, 4-amino-N-(5,6-dimethoxy-4-pyrimidinyl)-', '4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide', '4-Sulfanilamido-5,6-dimethoxypyrimidine', 'Sulfadoxine-d3', 'Fanasulf', 'Sulfadoxine (Sulphadoxine)', ""N'-(5,6-Dimethoxy-4-pyrimidyl)sulfanilamide"", '6-(4-Aminobenzenesulfonamido)-4,5-dimethoxypyrimidine', '4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide', 'MFCD00792890', 'NSC-759319', 'Ro-4-4393', 'CHEBI:9329', 'Solfadossina', 'DTXSID6023608', 'Ro-44393', '88463U4SM5', 'WR-4073', 'NCGC00016612-01', 'Orthosulfin', 'J21.373J', 'CAS-2447-57-6', 'Solfadossina [DCIT]', 'Sulfadoxinum [INN-Latin]', 'Sulfadoxina [INN-Spanish]', 'DTXCID703608', '4-amino-N-[5,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide', 'WR 4873', 'SR-05000001523', 'EINECS 219-504-9', 'N1-(5,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', 'BRN 0625453', 'Sulfadoxine (JAN/USP/INN)', 'UNII-88463U4SM5', 'Sanasil: Sulfadoxine: Sulformetoxin', 'N(sup 1)-(5,6-Dimethoxy-4-pyrimidinyl)sulfanilamide', '1173021-35-6', 'WR 4073', 'Sulfadoxine [USAN:USP:INN:BAN:JAN]', 'SULFADOXINE [MI]', 'Prestwick0_001094', 'Prestwick1_001094', 'Prestwick2_001094', 'Prestwick3_001094', 'SULFADOXINE [INN]', 'SULFADOXINE [JAN]', 'SULFADOXINE [USAN]', 'SULFADOXINE [VANDF]', 'CHEMBL1539', 'SULFADOXINE [MART.]', 'SCHEMBL41069', 'BSPBio_001168', 'SULFADOXINE [USP-RS]', 'SULFADOXINE [WHO-DD]', 'SULFADOXINE [WHO-IP]', '5-25-13-00306 (Beilstein Handbook Reference)', 'MLS002154150', 'SPBio_003054', 'BPBio1_001286', 'Sulfadoxin, >=95% (TLC)', 'GTPL10173', 'SULFADOXINE [ORANGE BOOK]', 'HMS1571K10', 'HMS2090P07', 'HMS2094C19', 'HMS2098K10', 'HMS2230E05', 'HMS3371I15', 'HMS3715K10', 'Pharmakon1600-01506086', 'SULFADOXINE [EP MONOGRAPH]', 'SULFADOXINE [USP MONOGRAPH]', 'HY-B0439', 'SULFADOXINUM [WHO-IP LATIN]', 'Tox21_110523', 'FANSIDAR COMPONENT SULFADOXINE', 'NSC759319', 's2511', 'AKOS015897281', 'Tox21_110523_1', 'AC-8428', 'CCG-213610', 'DB01299', 'KS-5334', 'NSC 759319', 'SULFADOXINE COMPONENT OF FANSIDAR', 'NCGC00016612-02', 'NCGC00016612-04', 'NCGC00016612-05', 'SMR000857259', 'SY045794', 'SBI-0206941.P001', 'Sulfadoxin 1000 microg/mL in Acetonitrile', 'AB00514044', 'N1-5,6-Dimethoxy-4-pyrimidinylsulfanilamide', 'NS00008538', 'C07630', 'D00580', 'EN300-118712', 'H10765', 'Sulfadoxin, VETRANAL(TM), analytical standard', 'AB00514044-06', 'AB00514044_07', 'AB00514044_08', 'A817328', 'Q411557', 'SR-05000001523-1', 'SR-05000001523-3', 'W-107313', 'BRD-K55250441-001-03-1', 'BRD-K55250441-001-06-4', 'Sulfadoxin, certified reference material, TraceCERT(R)', 'Z1515385080', '4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide;', '4-azanyl-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfadoxine, European Pharmacopoeia (EP) Reference Standard', 'Sulfadoxine, United States Pharmacopeia (USP) Reference Standard', 'SULFADOXINE', 'Sulfadoxine', '2447-57-6']"	310.073576	-0.9172499999999988	both	mcedrug	pluskal_fda_drugs_5005_A8_id
IWYJYHUNXVAVAA-OAHLLOKOSA-N	IWYJYHUNXVAVAA	Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O	TRELAGLIPTIN	['TRELAGLIPTIN', '865759-25-7', 'SYR-472', 'Trelagliptin [USAN]', 'Q836OWG55H', 'CHEMBL1650443', '865759-25-7 (free base)', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile', 'Trelagliptin (USAN)', 'Trelagliptin(SYR-472)', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile.', 'Trelagliptin [USAN:INN]', 'UNII-Q836OWG55H', 'Trelagliptin(syr472)', 'TRELAGLIPTIN [MI]', 'TRELAGLIPTIN [INN]', 'SCHEMBL175726', 'TRELAGLIPTIN [WHO-DD]', 'DTXSID00235678', 'EX-A470', 'CHEBI:134715', 'BDBM50335784', 'MFCD22572746', 'NSC802901', 's7513', 'AKOS026674097', 'CCG-268122', 'CS-1041', 'DB15323', 'NSC-802901', 'NCGC00378845-01', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile', 'AC-30279', 'AS-75009', 'HY-15408', 'NS00133765', 'D10178', 'A855303', 'Q27287099', '2-((6-((3R)-3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)- yl)methyl)-4-fluorobenzonitrile', '2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)-4-fluorobenzonitrile', '2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)-4-fluorobenzonitrile', '2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni', '2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile', '2-[6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl]-4-fluorobenzonitrile', '6RL', 'Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)- pyrimidinyl)methyl)-4-fluoro-', 'BENZONITRILE, 2-((6-((3R)-3-AMINO-1-PIPERIDINYL)-3,4-DIHYDRO-3-METHYL-2,4-DIOXO-1(2H)-PYRIMIDINYL)METHYL)-4-FLUORO-', 'TRELAGLIPTIN', 'Trelagliptin', '865759-25-7']	357.160103	1.84333	positive	mcedrug	pluskal_fda_drugs_5005_A8_id
DLGOEMSEDOSKAD-UHFFFAOYSA-N	DLGOEMSEDOSKAD	O=NN(CCCl)C(=O)NCCCl	O=NN(CCCl)C(=O)NCCCl	carmustine	"['carmustine', '154-93-8', '1,3-Bis(2-chloroethyl)-1-nitrosourea', 'BCNU', 'Carmustin', 'Carmubris', 'Gliadel', 'Nitrumon', 'BiCNU', 'Becenun', 'Bischloroethyl nitrosourea', 'Bi CNU', 'Carmustinum', '1,3-Bis(2-chloroethyl)nitrosourea', 'Bischlorethylnitrosurea', 'Bischlorethylnitrosourea', 'Carmustina', 'Becenum', ""N,N'-BIS(2-CHLOROETHYL)-N-NITROSOUREA"", ""Urea, N,N'-bis(2-chloroethyl)-N-nitroso-"", 'Bis(2-chloroethyl)nitrosourea', 'NSC-409962', 'Bischloroethylnitrosourea', 'FDA 0345', 'SRI 1720', 'DTI 015', 'NCI-C04773', 'SK 27702', 'BiCNU (TN)', 'Carmustinum [INN-Latin]', 'Bis(2-chloroethyl)1-nitrosourea', 'Carmustina [INN-Spanish]', ""Bis-N,N'-(chloroethyl)nitrosourea"", 'Carmustine (98%)', 'CCRIS 810', 'Camustine', 'Carustine', 'NSC 409962', 'bis-chloroethylnitrosourea', '1,3-Bis(beta-chloroethyl)-1-nitrosourea', 'Bis(chloroethyl)nitrosourea', 'EINECS 205-838-2', 'NSC409962', 'UNII-U68WG3173Y', 'BRN 2049744', 'CHEBI:3423', 'DTXSID8022743', 'AI3-52216', 'HSDB 7761', 'Urea, 1,3-bis(2-chloroethyl)-1-nitroso-', 'U68WG3173Y', 'FDA-0345', 'SRI-1720', 'CHEMBL513', '1,3-bis(2-chloroethyl)-1-nitroso-urea', 'SK-27702', 'DTXCID002743', 'DTI-015', 'Carmustine [USAN:USP:INN:BAN]', 'MFCD00057706', '1,3-bis(2-chloroethyl)-3-nitrosourea', 'NCGC00015204-05', 'FIVB', '1,3-Bis(.beta.-chloroethyl)-1-nitrosourea', 'Gliadel Wafer', 'Carmustinum (INN-Latin)', 'Carmustina (INN-Spanish)', 'CARMUSTINE (MART.)', 'CARMUSTINE [MART.]', 'CARMUSTINE (USP-RS)', 'CARMUSTINE [USP-RS]', 'CARMUSTINE (EP IMPURITY)', 'CARMUSTINE [EP IMPURITY]', 'CARMUSTINE (EP MONOGRAPH)', 'CARMUSTINE [EP MONOGRAPH]', 'CARMUSTINE (USP MONOGRAPH)', 'CARMUSTINE [USP MONOGRAPH]', 'Carmustine (USAN:USP:INN:BAN)', 'BISCHLOROETHYL NITROSOUREA (IARC)', 'BISCHLOROETHYL NITROSOUREA [IARC]', 'CAS-154-93-8', 'BCNU [Chloroethyl nitrosoureas]', 'SR-01000075736', 'Nitrourean', 'BiCNU; Nitrumon', 'Carmustine- Bio-X', 'Prestwick_997', 'Gliadel (TN)', 'Bischloroethyl nitrosourea [Chloroethyl nitrosoureas]', 'Gliadel (MGI Pharm)', 'Spectrum_000265', 'Carmustine, >=98%', 'CARMUSTINE [MI]', 'CARMUSTINE [INN]', 'CARMUSTINE [JAN]', 'Spectrum4_000888', 'Spectrum5_000920', 'CAMUSTINE [VANDF]', 'CARMUSTINE [HSDB]', 'CARMUSTINE [USAN]', 'Lopac-C-0400', 'WLN: ONN2GVM2G', 'C 0400', 'bis(chloroethyl) nitrosourea', 'SCHEMBL4503', 'CARMUSTINE [WHO-DD]', 'Lopac0_000188', 'Carmustine (JAN/USP/INN)', 'KBioGR_001296', 'KBioSS_000745', 'MLS001333962', 'DivK1c_000835', 'bis-(2-Chloroethyl)nitrosourea', 'AMY382', 'GTPL6800', 'CARMUSTINE [ORANGE BOOK]', 'HMS502J17', 'KBio1_000835', 'KBio2_000745', 'KBio2_003313', 'KBio2_005881', 'L01AD01', 'NINDS_000835', 'HMS2092J22', 'HMS2230I05', 'HMS3260F17', 'HMS3369D17', 'Pharmakon1600-01503110', 'BCP27690', 'Tox21_110097', 'Tox21_500188', 'BDBM50015950', 'CCG-39925', 'NSC758392', 'n,n-bis(2-chloroethyl)-n-nitrosourea', '1,3-bis(2-chlorethyl)-1-nitrosourea', 'AKOS005558013', 'Tox21_110097_1', 'BCP9000490', 'DB00262', 'LP00188', 'NSC-758392', 'SDCCGSBI-0050176.P004', 'IDI1_000835', 'Urea,3-bis(2-chloroethyl)-1-nitroso-', 'NCGC00015204-01', 'NCGC00015204-02', 'NCGC00015204-03', 'NCGC00015204-04', 'NCGC00015204-06', 'NCGC00015204-07', 'NCGC00015204-08', 'NCGC00015204-09', 'NCGC00015204-18', 'NCGC00093665-01', 'NCGC00093665-02', 'NCGC00093665-03', 'NCGC00093665-04', 'NCGC00260873-01', ""Urea,N'-bis(2-chloroethyl)-N-nitroso-"", 'AC-24196', 'AS-12106', 'BC164289', 'HY-13585', ""N,N''-Bis(2-chloroethyl)-N-nitrosourea"", 'NCI60_003931', 'SMR000058426', 'SBI-0050176.P003', 'WR-139021', 'C2634', 'EU-0100188', 'FT-0602937', 'NS00005564', 'S3669', 'BCNU; 1,3-Bis(2-chloroethyl)-1-nitrosourea', 'C06873', 'D00254', 'EN300-123541', 'AB00052431-07', 'AB00052431_08', 'A809590', 'Q415869', 'SR-01000075736-1', 'SR-01000075736-3', 'W-108025', 'Z1269141329', 'Carmustine, United States Pharmacopeia (USP) Reference Standard', '1-(2-Chloroethyl)-1-([(2-chloroethyl)amino]carbonyl)-2-oxohydrazine #', 'carmustine', 'Carmustine', '154-93-8']"	213.007182	1.157	missing	mcedrug	pluskal_fda_drugs_5005_A8_id
QUIJNHUBAXPXFS-XLJNKUFUSA-N	QUIJNHUBAXPXFS	COc1c(C(c2ccccc2)C(O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1	COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1	Bedaquiline	['Bedaquiline', '843663-66-1', 'TMC207', 'TMC-207', 'R207910', 'TMC 207', 'AIDS-222089', 'bedaquilina', 'bedaquilinum', 'CHEBI:72292', 'HSDB 8217', '654653-93-7', 'Bedaquiline [USAN:INN]', 'UNII-78846I289Y', 'R 207910', 'R-207910', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'AIDS 222089', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol', '1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', '78846I289Y', 'DTXSID80903989', '843663-66-1 (free base)', 'MMV689758', '(alphaR,betaS)-rel-Bedaquiline', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol', '(alphaS,betaR)-6-bromo-alpha-[2-(dimethylamino)ethyl]-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-3-quinolineethanol', 'BDQ', 'compound 1a (PMID: 17496888)', 'compound 1a [PMID: 17496888]', '(1R,2S) 6-BROMO-ALPHA-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-ALPHA-(1-NAPHTHYL)-BETA-PHENYL-3-QUINOLINEETHANOL', '(1R,2S)-1-(6-Bromo-2-methoxy-3-quinolyl)-4-dimethylamino-2-(1-naphthyl)-1-phenyl-butan-2-ol', '(1R,2S)-1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-methyl-amino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', '3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaS,betaR)-', 'Bedaquiline [USAN]', 'C32H31BrN2O2', '(|AR,|AS)-rel-Bedaquiline', '(1R,2S)-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol', 'BQ1', '(aS,bR)-Bedaquiline', 'BEDAQUILINE [MI]', 'BEDAQUILINE [INN]', 'Bedaquiline (USAN/INN)', '(|AS,|AR)-Bedaquiline', 'BEDAQUILINE [VANDF]', 'BEDAQUILINE [WHO-DD]', 'SCHEMBL295482', 'CHEMBL376488', 'GTPL11171', 'J04AK05', 'DTXCID501331924', 'DTXSID101027810', 'cis-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'EX-A4133', 'BDBM50063995', 's5623', 'AKOS022186476', 'CCG-270030', 'DB08903', 'bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', 'NCGC00348215-01', 'NCGC00348215-03', 'NCGC00348215-04', '(1R,2S)-1-(6-BROMO-2-METHOXY-QUINOLIN-3-YL)-4-DIMETHYLAMINO-2-(3-FLUOROPHENYL)-1-PHENYL-BUTAN-2-OL', '3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaR,betaS)-rel-', 'AC-28385', 'HY-14881', 'NS00069910', 'D09872', 'SR-05000022473', 'J-500265', 'Q1257318', 'SR-05000022473-1', 'R403323; TMC207; R207910', '(1R)-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2(S)-(1-naphthyl)-1-phenylbutan-2-ol', '(1R,2S)-1-(6-BROMO-2-METHOXYQUINOLIN-3-YL)-4-(DIMETHYLAMINO)-2-(NAPHTHALEN-1-YL)-1- PHENYLBUTAN-2-OL', '1-(1R)-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(2S)-(naphthalen-1-yl)-1-phenyl-butan-2-ol', '1-(6-bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(3-fluorophenyl)-1-phenyl-butan-2-ol', '3-QUINOLINEETHANOL, 6-BROMO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-.ALPHA.-1-NAPHTHALENYL-.BETA.-PHENYL-, (.ALPHA.S,.BETA.R)-', '3-Quinolineethanol, 6-Bromo-Alpha-(2-(Dimethylamino)Ethyl)-2-Methoxy-Alpha-1-Naphthalenyl-Beta-Phenyl-, (Alpha-S,Beta-R)-', 'rel-(1R,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'Bedaquiline (fumarate)', '845533-86-0', 'Bedaquiline', 'Bedaquiline (fumarate)', '845533-86-0']	554.15689	5.647120000000006	positive	mcedrug	pluskal_fda_drugs_5005_A8_id
IWYJYHUNXVAVAA-OAHLLOKOSA-N	IWYJYHUNXVAVAA	Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O	TRELAGLIPTIN	['TRELAGLIPTIN', '865759-25-7', 'SYR-472', 'Trelagliptin [USAN]', 'Q836OWG55H', 'CHEMBL1650443', '865759-25-7 (free base)', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile', 'Trelagliptin (USAN)', 'Trelagliptin(SYR-472)', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile.', 'Trelagliptin [USAN:INN]', 'UNII-Q836OWG55H', 'Trelagliptin(syr472)', 'TRELAGLIPTIN [MI]', 'TRELAGLIPTIN [INN]', 'SCHEMBL175726', 'TRELAGLIPTIN [WHO-DD]', 'DTXSID00235678', 'EX-A470', 'CHEBI:134715', 'BDBM50335784', 'MFCD22572746', 'NSC802901', 's7513', 'AKOS026674097', 'CCG-268122', 'CS-1041', 'DB15323', 'NSC-802901', 'NCGC00378845-01', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile', 'AC-30279', 'AS-75009', 'HY-15408', 'NS00133765', 'D10178', 'A855303', 'Q27287099', '2-((6-((3R)-3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)- yl)methyl)-4-fluorobenzonitrile', '2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)-4-fluorobenzonitrile', '2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)-4-fluorobenzonitrile', '2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni', '2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile', '2-[6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl]-4-fluorobenzonitrile', '6RL', 'Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)- pyrimidinyl)methyl)-4-fluoro-', 'BENZONITRILE, 2-((6-((3R)-3-AMINO-1-PIPERIDINYL)-3,4-DIHYDRO-3-METHYL-2,4-DIOXO-1(2H)-PYRIMIDINYL)METHYL)-4-FLUORO-', 'TRELAGLIPTIN SUCCINATE', '1029877-94-8', 'Trelagliptin (succinate)', 'zafatek', 'SYR111472 SUCCINATE', 'SYR 111472 succinate', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile succinate', 'Trelagliptin succinate [USAN]', 'SYR-472 succinate', 'SYR 472', 'SYR-111472 Succinate', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile;butanedioic acid', '4118932Z90', 'SYR472', 'MFCD22665720', 'Zafatek (TN)', 'UNII-4118932Z90', 'SCHEMBL878010', 'CHEMBL2105754', 'DTXSID00145602', 'EX-A378', 'TRELAGLIPTIN SUCCINATE [MI]', 'Trelagliptin succinate (JAN/USAN)', 'TRELAGLIPTIN SUCCINATE [JAN]', 'HY-15408A', 'AKOS025402003', 'CCG-269496', 'CS-1042', 'TRELAGLIPTIN SUCCINATE [WHO-DD]', 'AC-28020', 'AS-10248', 'S5063', 'D10179', 'F20669', 'Trelagliptin succinate(SYR 111472 succinate)', 'A852132', 'Q27258374', '(R)-2-[[6-(3-Amino-1-piperidyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-1-pyrimidinyl]methyl]-4-fluorobenzonitrile', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile,butanedioic acid', 'Butanedioic acid, compd. with 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-4-fluorobenzonitrile (1:1); SYR 111472 succinate; SYR 472; Trelagliptin succinate', 'TRELAGLIPTIN', 'Trelagliptin (succinate)', '1029877-94-8']	357.160103	1.84333	positive	mcedrug	pluskal_fda_drugs_5005_A9_id
SKIVFJLNDNKQPD-UHFFFAOYSA-N	SKIVFJLNDNKQPD	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	sulfacetamide	"['sulfacetamide', '144-80-9', 'Sulphacetamide', 'Acetosulfamine', 'N-((4-Aminophenyl)sulfonyl)acetamide', 'N-Acetylsulfanilamide', 'N-Sulfanilylacetamide', 'Acetosulfamin', 'Albucid', 'Urosulfon', 'N-Sulphanilylacetamide', 'Sulfacetimide', 'Acetocid', 'Sulfacet', 'Sulfanilacetamide', 'Formosulfacetamide', 'Sulphasil', 'Urosulfone', 'Albamine', 'Alesten', 'Oclucid', 'Sulamyd', 'Sulfacyl', 'Region', 'Sulfanilazetamid', 'N-(4-aminophenyl)sulfonylacetamide', 'p-Aminobenzenesulfonacetamide', 'Sulfacetamidum', 'Sulphacetamidum', 'Steramide', 'Sebizon', 'Bleph-10', 'N-Acetyl-4-aminobenzenesulfonamide', 'Sulf-10', 'Ophthel-S', 'Sulfacetamida', 'p-Aminobenzenesulfonoacetamide', ""N'-Acetylsulfanilamide"", 'Bleph-10 liquifilm', 'N-[(4-Aminophenyl)sulfonyl]acetamide', 'Isopto cetamide', 'Solfacetamide', 'OP-Sulfa 30', 'Sulfacylum', 'Klaron', 'Acetamide, N-sulfanilyl-', 'N1-Acetylsulfanilamide', 'N-((p-Aminophenyl)sulfonyl)acetamide', 'N(sup1)-Acetylsulfanilamide', 'N-Acetylsulfanilamine', 'A-500', 'Caswell No. 808A', 'N(sup 1)-Acetylsulfanilamide', 'N-(4-Aminobenzenesulfonyl)acetamide', 'Sulfacel-15', 'Sulfanilamide, N(sup 1)-acetyl-', 'N-(4-Aminophenylsulfonyl)acetamide', 'Sulfacetamidum [INN-Latin]', 'N(sup 1)-Acetyl-4-aminophenylsulfonamide', 'SULSTER', 'Sulfacetamida [INN-Spanish]', 'N-[(p-Aminophenyl)sulfonyl]acetamide', 'NSC 63871', 'CCRIS 6273', 'N(1)-acetylsulfanilamide', 'Acetamide, N-((4-aminophenyl)sulfonyl)-', 'Acetamide, N-[(4-aminophenyl)sulfonyl]-', 'N-(p-Aminobenzenesulfonyl)acetamide', 'EINECS 205-640-6', 'NSC-63871', 'EPA Pesticide Chemical Code 077904', 'BRN 0981718', 'FML-S', 'DTXSID8026060', 'UNII-4965G3J0F5', 'CHEBI:63845', 'AI3-26837', 'MFCD00066501', 'N(1)-acetyl-4-aminophenylsulfonamide', 'CHEMBL455', '4965G3J0F5', 'Triple sulfa (sulfacetamide)', 'MLS000069710', 'DTXCID406060', 'Sulfacetamide [USP:INN:BAN]', '4-14-00-02662 (Beilstein Handbook Reference)', 'N-acetyl-4-amino-benzenesulfonamide', 'TRYSUL COMPONENT SULFACETAMIDE', 'SULTRIN COMPONENT SULFACETAMIDE', 'VAGILIA COMPONENT SULFACETAMIDE', 'Sulfacyl (VAN)', 'GYNE-SULF COMPONENT SULFACETAMIDE', 'SULFACETAMIDE COMPONENT OF TRYSUL', 'NCGC00018242-04', 'NCGC00018242-07', 'SMR000058173', 'SULFACETAMIDE COMPONENT OF SULTRIN', 'SULFACETAMIDE COMPONENT OF VAGILIA', 'SULFACETAMIDE COMPONENT OF GYNE-SULF', 'Solfacetamide [DCIT]', 'Sulfacetamide 100 microg/mL in Acetonitrile', 'Sulfacetamidum (INN-Latin)', 'Sulfanilazetamid [German]', 'Sulfacetamida (INN-Spanish)', 'SULFACETAMIDE (MART.)', 'SULFACETAMIDE [MART.]', 'Sulfacetamide (USP:INN:BAN)', 'SULFACETAMIDE (USP IMPURITY)', 'SULFACETAMIDE [USP IMPURITY]', 'CAS-144-80-9', 'NSC63871', 'SULFADIMIDINE IMPURITY E (EP IMPURITY)', 'SULFADIMIDINE IMPURITY E [EP IMPURITY]', 'Sulfacetamide (USP/INN)', 'Sulfacetamid', 'Sulfacetamide, 1', 'N-[(4-Aminophenyl)sulfonyl]acetamide; Sulfacetamide; Sulfadimidine Imp. E (Pharmeuropa); Sulfadimidine Impurity E', 'CETAPRED', 'PREDAMIDE', 'Spectrum_000984', 'Opera_ID_1990', 'Prestwick0_000014', 'Prestwick1_000014', 'Prestwick2_000014', 'Prestwick3_000014', 'Spectrum2_001318', 'Spectrum3_001017', 'Spectrum4_001146', 'Spectrum5_001230', 'WLN: ZR DSWMV1', 'SULFACETAMIDE [MI]', 'CBChromo1_000180', 'Sulfanilamide, N1-acetyl-', '4-acetylaminosulfonylaniline', 'SULFACETAMIDE [INN]', 'NCIOpen2_002838', 'Sulfacetamide, >=98.0%', 'Oprea1_686524', 'Oprea1_810285', 'SCHEMBL40863', 'BSPBio_000047', 'BSPBio_002773', 'CBDivE_013934', 'KBioGR_001691', 'KBioSS_001464', 'SULFACETAMIDE [VANDF]', 'MLS001076499', 'DivK1c_000227', 'SPECTRUM1500545', 'SPBio_001415', 'SPBio_001968', 'SULFACETAMIDE [WHO-DD]', 'SULFACETAMIDE [WHO-IP]', 'BPBio1_000053', 'GTPL12633', 'HMS500L09', 'KBio1_000227', 'KBio2_001464', 'KBio2_004032', 'KBio2_006600', 'KBio3_001993', '4-[(acetylamino)sulfonyl]aniline', 'D10AF06', 'S01AB04', 'NINDS_000227', '4-[(acetylamino) sulfonyl]aniline', 'HMS1921A11', 'HMS2092I13', 'HMS2232K07', 'HMS3259G06', 'HMS3374O02', 'Pharmakon1600-01500545', 'SULFACETAMIDE [ORANGE BOOK]', 'Sulfacetamide, >=98.0% (NT)', 'HY-N7123', 'SULFACETAMIDE (TRIPLE SULFA)', 'Tox21_110846', 'Tox21_201999', 'Tox21_303100', 'AC2473', 'BDBM50316126', 'CCG-39256', 'NSC757323', 's5546', '4-(ACETYLAMINOSULFONYL)ANILINE', 'SULFACETAMIDUM [WHO-IP LATIN]', 'AKOS000119729', 'N-[(4-aminobenzene)sulfonyl]acetamide', 'Tox21_110846_1', 'AC-7630', 'DB00634', 'KS-5327', 'NC00538', 'NSC-757323', 'IDI1_000227', 'NCGC00018242-01', 'NCGC00018242-02', 'NCGC00018242-03', 'NCGC00018242-05', 'NCGC00018242-06', 'NCGC00018242-08', 'NCGC00021857-03', 'NCGC00021857-04', 'NCGC00021857-05', 'NCGC00257159-01', 'NCGC00259548-01', 'N-(P-AMINOPHENYLSULFONYL)ACETAMIDE', 'SY014752', 'SBI-0051519.P003', 'CS-0013812', 'FT-0631838', 'NS00010528', 'S0577', 'EN300-18138', 'D05947', 'AB00052094_14', 'N-ACETYL-4-AMINOBENZENESULFONIC ACID AMIDE', 'SR-01000000194', 'Sulfacetamide, VETRANAL(TM), analytical standard', 'TRIPLE SULFA (SULFACETAMIDE) [ORANGE BOOK]', 'Q-201757', 'Q2022983', 'SR-01000000194-2', 'Sulfacetamide, Antibiotic for Culture Media Use Only', 'BRD-K21520694-001-12-3', 'N-((4-AMINOPHENYL)SULFONYL)ACETAMIDE [WHO-IP]', 'Z57202572', 'Sulfacetamide, United States Pharmacopeia (USP) Reference Standard', 'sulfacetamide', 'Sulfacetamide', '144-80-9']"	214.041213	-0.3950199999999997	both	mcedrug	pluskal_fda_drugs_5005_A9_id
KOHIRBRYDXPAMZ-YHDSQAASSA-N	KOHIRBRYDXPAMZ	OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1	O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1	Levonebivolol	"['Levonebivolol', '118457-16-2', 'l-nebivolol', '(-)-Nebivolol', 'Levonebivolol [INN]', '118457-14-0', '(-)-SSSR-nebivolol', '(R,S,S,S)-nebivolol', 'R 67145', 'GMK2E335DQ', 'CHEBI:64020', 'UNII-GMK2E335DQ', ""(1S,1'S)-2,2'-iminobis{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol}"", '(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol', '(S)-1-((R)-6-fluorochroman-2-yl)-2-(((S)-2-((S)-6-fluorochroman-2-yl)-2-hydroxyethyl)amino)ethan-1-ol', ""[2R,alphaS,2'S,alpha'S]-alpha,alpha'-[imino-bis(methylene)]bis[6-fluoro-3,4-dehydro-2H-1-benzopyran-2-methanol]"", 'R-67145', 'rel-Nebivolol', '(-)-Nebivolol; Levonebivolol; l-Nebivolol', 'Nebivolol (USAN/INN)', 'R67145', 'LEVONEBIVOLOL [WHO-DD]', 'SCHEMBL7919700', 'CHEMBL2365658', 'KOHIRBRYDXPAMZ-YHDSQAASSA-N', 'HMS3886O20', 'HY-B0203', 's5739', 'AKOS040752538', 'AT27091', 'D05127', 'Q27132969', ""(+/-)[R*,S*,S*,S*]-alpha,alpha'-[imino-bis (methylene)] bis [6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]"", '(|AS,|A inverted exclamation markaS,2R,2 inverted exclamation markaS)-|A,|A inverted exclamation marka-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]', '(1S)-2-(((2S)-2-((2R)-6-FLUORO-3,4-DIHYDRO-2H-CHROMEN-2-YL)-2-HYDROXYETHYL)AMINO)-1-((2S)-6-FLUORO-3,4-DIHYDRO-2H-CHROMEN-2-YL)ETHANOL', ""2H-1-Benzopyran-2-methanol, alpha,alpha'-(iminobis(methylene))bis(6-fluoro-3,4-dihydro-, (2S-(2R*(R*(R*(S*)))))-"", 'Nebivolol (hydrochloride)', '152520-56-4', 'Levonebivolol', 'Nebivolol (hydrochloride)', '152520-56-4']"	405.175165	1.3293599999999997	both	mcedrug	pluskal_fda_drugs_5005_A9_id
MIQPIUSUKVNLNT-UHFFFAOYSA-N	MIQPIUSUKVNLNT	Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2)cc1	Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2)cc1	Tolcapone	"['Tolcapone', '134308-13-7', 'Tasmar', 'Ro 40-7592', ""3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone"", '(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone', '(3,4-dihydroxy-5-nitrophenyl)(p-tolyl)methanone', 'Ro-40-7592', '(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone', 'UNII-CIF6334OLY', 'Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-', 'CCRIS 7904', 'CIF6334OLY', 'MFCD00866569', 'Ro-407592', 'DTXSID3023685', 'CHEBI:63630', 'CHEMBL1324', 'DTXCID903685', ""3,4-dihydroxy-5-nitro-4'-methylbenzophenone"", ""4'-methyl-3,4-dihydroxy-5-nitrobenzophenone"", 'Tolcapone [USAN:USP:INN:BAN]', 'Methanone,(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-', 'NCGC00181767-01', 'TOLCAPONE (MART.)', 'TOLCAPONE [MART.]', 'TOLCAPONE (USP-RS)', 'TOLCAPONE [USP-RS]', 'TOLCAPONE (USP MONOGRAPH)', 'TOLCAPONE [USP MONOGRAPH]', 'Tolcapone (USAN:USP:INN:BAN)', 'Talcapone', 'Tasmar (TN)', 'CAS-134308-13-7', 'Tolcaponum', 'Tolcapon', 'Tolcapona', 'Tolcapone?', 'Tolcapone- Bio-X', 'TCW', 'TOLCAPONE [INN]', 'TOLCAPONE [JAN]', 'TOLCAPONE [MI]', 'TOLCAPONE [USAN]', 'TOLCAPONE [VANDF]', '5-(4-methylbenzoyl)-3-nitrobenzene-1,2-diol', 'TOLCAPONE [WHO-DD]', 'Tolcapone (JAN/USP/INN)', 'SCHEMBL33869', 'TOLCAPONE [EMA EPAR]', 'MLS006012044', 'BIDD:GT0032', '(3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone', 'GTPL6646', 'TOLCAPONE [ORANGE BOOK]', 'Tolcapone, >=98% (HPLC)', 'N04BX01', '3s68', 'MIQPIUSUKVNLNT-UHFFFAOYSA-N', 'HMS2089K14', 'HMS3652M17', 'HMS3715D16', 'HMS3872F03', 'HMS3885G18', 'BCP09156', 'Tox21_112963', 'Tox21_302414', '3,4-dihydroxy-4 inverted exclamation mark -methyl-5-nitrobenzophenone', 'AC-791', 'BDBM50108877', 's4021', 'AKOS015902328', 'Tox21_112963_1', 'AS-7085', 'CCG-221217', 'CS-1173', 'DB00323', 'KS-1314', 'NCGC00181767-02', 'NCGC00181767-03', 'NCGC00255188-01', 'BT164481', 'HY-17406', 'SMR001614567', 'SY102278', 'FT-0631149', 'NS00007380', 'SW219511-1', 'T3856', 'C07949', 'D00786', 'O10068', 'AB01275441-01', 'AB01275441_02', '(3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone', 'EN300-18567526', 'Q413840', 'SR-05000001444', 'Q-201840', 'SR-05000001444-1', 'BRD-K10852020-001-01-1', '5-[(4-METHYLPHENYL)CARBONYL]-3-NITROBENZENE-1,2-DIOL', 'Tolcapone, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H', 'Tolcapone', 'Tolcapone', '134308-13-7']"	273.063722	1.0758599999999996	negative	mcedrug	pluskal_fda_drugs_5005_A9_id
RRMJMHOQSALEJJ-UHFFFAOYSA-N	RRMJMHOQSALEJJ	C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1	C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1	Lazertinib	['Lazertinib', '1903008-80-9', 'YH-25448', 'GNS-1480', 'YH25448', 'GNS1480', 'JNJ-73841937-AAA', 'Lazertinib [USAN]', 'C-18112003-G', 'N-(5-((4-(4-((Dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)pyrimidin-2-yl)amino)-4-methoxy-2-morpholinophenyl)acrylamide', '4A2Y23XK11', 'N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide', '2-Propenamide, N-(5-((4-(4-((dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)-2-pyrimidinyl)amino)-4-methoxy-2-(4-morpholinyl)phenyl)-', 'Leclaza', 'Lazertinib  [INN]', 'LAZERTINIB [INN]', 'Lazertinib [USAN:INN]', 'Lazertinib (YH25448)', 'LAZERTINIB [WHO-DD]', 'UNII-4A2Y23XK11', 'CHEMBL4558324', 'SCHEMBL17670400', 'GTPL10136', 'RRMJMHOQSALEJJ-UHFFFAOYSA-N', 'BCP30440', 'EX-A1912', 'BDBM50555575', 's8724', 'WHO 10587', 'AKOS037515597', 'CCG-270023', 'Lazertinib (YH25448,GNS-1480)', 'YH-25448;GNS-1480', 'AC-36243', 'BS-15742', 'Compound 73 [WO2016060443A2]', 'HY-109061', 'CS-0032992', 'A903188', 'YH-25448; YH 25448; YH25448; GNS-1480; GNS 1480; GNS1480', 'N-(5-((4-(4-((Dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)-2-pyrimidinyl)amino)-4-methoxy-2-(4-morpholinyl)phenyl)acrylamide', 'N-(5-(4-(4-((dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)pyrimidin-2-ylamino)-4-methoxy-2-morpholinophenyl)acrylamide', 'Lazertinib', 'Lazertinib', '1903008-80-9']	554.275387	1.4946100000000009	positive	mcedrug	pluskal_fda_drugs_5005_A9_id
JAUOIFJMECXRGI-UHFFFAOYSA-N	JAUOIFJMECXRGI	Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2	Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2	Desloratadine	['Desloratadine', '100643-71-8', 'Clarinex', 'Descarboethoxyloratadine', 'Desloratidine', 'Neoclarityn', 'Aerius', 'Azomyr', 'Denosin', 'Sch-34117', 'Opulis', 'Allex', 'Sch 34117', '8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Desloratadine Actavis', 'Dasselta', 'Descarboethoxyoratidine', 'Desloratadine teva', 'MFCD00871949', 'NSC-759824', 'UNII-FVF865388R', '5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-', 'DTXSID1044196', 'CHEBI:291342', 'FVF865388R', '8-chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine', 'MK-4117', 'CHEMBL1172', 'DESLORATADINE RATIOPHARM', 'MLS000559042', 'DTXCID9024196', 'NSC675447', 'NSC 759824', 'NCGC00159325-02', 'CLARINEX-D COMPONENT DESLORATADINE', 'SMR000149358', 'Desloratadine [USAN]', 'DESLORATADINE COMPONENT OF CLARINEX-D', 'Clarinex RediTabs', '5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-', '8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene', '13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', 'DESLORATADINE (MART.)', 'DESLORATADINE [MART.]', 'DESLORATADINE (USP-RS)', 'DESLORATADINE [USP-RS]', 'Desalex', 'DESLORATADINE TEVA (AUTHORIZED: RHINITIS, URTICARIA)', 'DESLORATADINE ACTAVIS (AUTHORIZED: RHINITIS, URTICARIA)', 'DESLORATADINE RATIOPHARM (AUTHORIZED: RHINITIS, URTICARIA)', 'DESLORATADINE (EP MONOGRAPH)', 'DESLORATADINE [EP MONOGRAPH]', 'DESLORATADINE (USP MONOGRAPH)', 'DESLORATADINE [USP MONOGRAPH]', '8-chloro-6,11-dihydro-11-(4-piperdinylidene)- 5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Clarinex (TN)', '8-Chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine (Descarboethoxyloratadine; Desloratadine)', '8-CHLORO-6,11-DIHYDRO-11-(4-PIPERIDINYLIDENE)-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE-D5', 'LORATADINE IMPURITY D (EP IMPURITY)', 'LORATADINE IMPURITY D [EP IMPURITY]', 'CAS-100643-71-8', 'SR-01000668962', 'RUPATADINE FUMARATE IMPURITY B (EP IMPURITY)', 'RUPATADINE FUMARATE IMPURITY B [EP IMPURITY]', 'desloratadinum', 'Desloratadina', 'Desloratadine [USAN:INN:BAN]', 'Clarinex(R)', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta(1,2-b]pyridin-11-ylidene)-piperidine', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine', '4-{8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene}-piperidine', '4-{8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene}piperidine', '8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridine', 'Desloratadine- Bio-X', 'CPD000149358', 'Opera_ID_1891', 'DESLORATADINE [MI]', 'DESLORATADINE [INN]', 'DESLORATADINE [JAN]', 'SCHEMBL4425', 'DESLORATADINE [VANDF]', 'MLS000759406', 'MLS001201801', 'MLS001424247', 'Sch34117', 'DESLORATADINE [WHO-DD]', 'Desloratadine (JAN/USP/INN)', 'GTPL7157', 'DESLORATADINE [EMA EPAR]', 'R06AX27', 'HMS2052H05', 'HMS2090C06', 'HMS2093F19', 'HMS3394H05', 'HMS3652O15', 'HMS3715J15', 'HMS3885C18', 'Pharmakon1600-01505393', 'DESLORATADINE [ORANGE BOOK]', 'BCP02340', 'Desloratadine for system suitability', 'HY-B0539', 'Tox21_111574', 'BDBM50073179', 'NSC759824', 's4012', 'AKOS000280921', 'Tox21_111574_1', 'AC-1279', 'CCG-101162', 'DB00967', 'KS-1048', 'NC00412', 'NSC 675447', 'NSC-675447', 'SB17503', 'Desloratadine, powder, >=98% (HPLC)', 'NCGC00159325-03', 'NCGC00159325-04', 'NCGC00159325-05', 'BD164361', 'SBI-0206828.P001', 'D3787', 'FT-0602522', 'FT-0666048', 'NS00008826', 'SW197792-3', 'A19515', 'D03693', 'H11943', 'AB00456701-11', 'AB00456701-13', 'AB00456701_14', 'AB00456701_15', 'EN300-1589139', 'L001025', 'Q418060', 'Q-200936', 'SR-01000668962-4', 'SR-01000668962-5', 'SR-01000668962-8', 'BRD-K82357231-001-13-4', 'Z2235801903', 'Desloratadine, European Pharmacopoeia (EP) Reference Standard', 'Desloratadine, United States Pharmacopeia (USP) Reference Standard', '4-(8-chloro-5,6-dihydro-11 H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine', '4-(8-chloro-5,6-dihydro-11H-benzo-[5,6]cyclohepta(1,2-b]pyridin-11-ylidene)-piperidine', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta [1,2-b]pyridin-11-ylidene) piperidine', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene) piperidine', '8-chloro-11-(4-piperidinylidene)-6,11-dihydro-5H- benzo[4,5]cyclohepta[2,1-b]pyridine', '8-chloro-11-(4-piperidyliden)-6,11-dihydro-5H-benzo[5,6]cyclohepta [1,2-b]pyridine', '8-chloro-11-(4-piperidyliden)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-chloro-11-(4-piperidylidene)-6,11-dihydro-5h-benzo[5.6]cyclohepta[1,2-b]pyridine', '8-chloro-11-piperidin-4-ylidene-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine', '8-Chloro-5,6-dihydro-11-(piperidin-4-ylidene)-11H-benzo[5,6]cyclohepta[1,2-b]pyridine)', '8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H- benzo[5,6]cyclohepta[1,2,b]pyridine', '8-chloro-6,11-dihydro-11-(4-piperidylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Desloratadine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Desloratidine, Pharmaceutical Secondary Standard; Certified Reference Material', '13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene', '8-CHLORO-11-(4-PIPERIDYLIDENE)-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDINE', '8-CHLORO-6,11-DIHYDRO-11(4-PIPERIDYLIDENE)-5H-BENZO(5,6)CYCLOHEPTA(1,2-B) PYRIDINE', '8-CHLORO-6,11-DIHYDRO-11-(4-PIPERIDINYLIDENE)-5H-BENZO(5,6)CYCLOHEPTA(1,2-BPYRIDINE', '8-CHLORO-6,11-DIHYDRO-11-(4-PIPERIDINYLIDENE)-5H-BENZO(5,6)CYCLOHEPTA(1,2B)PYRIDINE', 'Desloratadine', 'Desloratadine', '100643-71-8']	310.123676	3.800060000000002	positive	mcedrug	pluskal_fda_drugs_5005_A9_id
SEERZIQQUAZTOL-ANMDKAQQSA-N	SEERZIQQUAZTOL	COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(O)CC(=O)O)c(C(C)C)nc1C(C)C	COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C	cerivastatin	['cerivastatin', '145599-86-6', 'cerivastatin acid', 'Lipobay', 'AM91H2KS67', 'CHEBI:3558', 'Cerivastatin (INN)', '(3R,5S,6E)-7-(4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-6-heptenoic acid', '(3R,5S,6E)-7-(4-(p-Fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoic acid', '(3R,5S,E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoic acid', '159813-78-2', 'CERIVASTATIN [INN]', '(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid', 'rel-(3R,5S,E)-7-(4-(4-Fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoic acid', '143201-11-0', '[S-[R*,S*-(E)]]-7-[4-(4-fluorophenyl)-5-methoxymethyl)-2,6bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoate', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-, (3R,5S,6E)-', '6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-, (3R,5S,6E)-', 'Cerivastatin [INN:BAN]', 'Cervastatin', 'Cerivastatin sodium salt hydrate', 'HSDB 7357', '(3R,5S,6E)-7-{4-(4-fluorophenyl)-2,6-bis(1-methylethyl)-5-[(methyloxy)methyl]pyridin-3-yl}-3,5-dihydroxyhept-6-enoic acid', 'CERIVASTATIN [MI]', 'CERIVASTATIN [HSDB]', 'CERIVASTATIN [VANDF]', 'CHEMBL1477', 'UNII-AM91H2KS67', 'SCHEMBL16346', 'SCHEMBL16347', 'BIDD:GT0367', 'CERIVASTATIN [WHO-DD]', 'GTPL2950', 'DTXSID9022786', 'BDBM18376', 'CHEBI:94755', 'SEERZIQQUAZTOL-ANMDKAQQSA-N', 'HMS2089B11', 'AKOS030558488', 'DB00439', '(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-, (S-(R*,S*-(E)))-', 'HY-129458', 'CS-0105635', 'NS00002083', 'C07966', 'D07661', 'AB01275453-01', 'Q423439', 'SR-01000763520', 'SR-01000763520-3', 'BRD-K81169441-236-04-1', '(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1- methylethyl)-3-pyridinyl]-3,5-dihydroxy-, (3R,5S,6E)-', 'rel-(3R,5S,E)-7-(4-(4-Fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoicacid', 'CERIVASTATIN SODIUM', 'Baycol', 'cerivastatin sodium salt', 'Rivastatin', 'Bay w 6228', 'Certa', 'Cerivastatin sodium [USAN]', 'Bay-w-6228', 'Cerivastatin (sodium)', 'Cerivastatin, sodium salt', 'CHEBI:3559', 'CERIVASTATIN Na', 'DTXSID0046488', 'UNII-6Q18G1060S', '(+)-Sodium (3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoate', '6Q18G1060S', 'CPD000469148', '7-(4-(4-Fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyrid-3-yl)-3,5-dihydroxy-6-heptenoate sodium salt', 'DTXCID8026488', '143201-11-0 (sodium)', '6-Heptanoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-(S-(R*,S*-(E)))-, sodium salt', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-, monosodium salt, (S-(R*,S*-(E)))-', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-, monosodium salt, (3R,5S,6E)-', 'CERIVASTATIN SODIUM (MART.)', 'CERIVASTATIN SODIUM [MART.]', 'sodium (3R,5S,E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoate', 'CAS-143201-11-0', '(3R,5S,6E)-7-[4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic Acid Sodium Salt', 'NCGC00164625-02', 'Cerivastatinsodium', 'sodium (3R,5S,6E)-7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoate', 'sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate', 'Baycol (TN)', 'bayw6228', 'SCHEMBL41887', 'SCHEMBL41888', 'MLS001424071', 'CHEMBL1200563', 'Cerivastatin sodium (JAN/USAN)', 'CERIVASTATIN SODIUM [JAN]', 'GPUADMRJQVPIAS-QCVDVZFFSA-M', 'HMS2051H13', 'CERIVASTATIN SODIUM [VANDF]', 'Tox21_112244', 'Tox21_303882', 'CERIVASTATIN SODIUM [WHO-DD]', 'CERIVASTATIN SODIUM SALT [MI]', 'AKOS015967306', 'AKOS025149364', 'Tox21_112244_1', 'CCG-100954', 'NC00204', 'CERIVASTATIN SODIUM [ORANGE BOOK]', 'NCGC00164625-04', 'NCGC00357289-01', 'SMR000469148', 'HY-109523', 'CS-0031250', 'D00889', 'G13421', 'A808034', 'J-007766', 'Q27106131', 'Sodium  (3R,5S,6E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-methoxymethyl-3-piridyl)-3,5-dihydroxy-6-heptenoate', 'sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoate', 'sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-bis(oxidanyl)hept-6-enoate', 'sodium;(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate', 'cerivastatin', 'Cerivastatin (sodium)', '143201-11-0']	459.242101	4.281840000000003	both	mcedrug	pluskal_fda_drugs_5005_A9_id
VDHAWDNDOKGFTD-MRXNPFEDSA-N	VDHAWDNDOKGFTD	CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12	C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12	Cinacalcet	['Cinacalcet', '226256-56-0', 'AMG 073', 'AMG073', 'AMG-073', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'KRN1493', 'UNII-UAZ6V7728S', 'Cinacalcet (USAN)', 'UAZ6V7728S', 'CHEBI:48390', 'HSDB 7318', 'KRN-1493', 'N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', 'N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'DTXSID8048286', 'N-((1R)-1-(1-Naphthyl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'N-[(1r)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', 'CINACALCET [USAN]', 'N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', '(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine', 'Cinacalcet [INN]', '[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine', '1-Naphthalenemethanamine, alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-, (alphaR)-', 'CNC', 'NCGC00181002-01', 'cinacalcetum', 'Cinacalcet [USAN:INN:BAN]', '(R)-alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-1-naphthalenemethane amine', 'YP4', 'CINACALCET [MI]', 'CINACALCET [HSDB]', 'CINACALCET [VANDF]', 'CINACALCET [WHO-DD]', 'SCHEMBL71876', 'CINACALCET [EMA EPAR]', 'GTPL3308', 'CHEMBL1201284', 'Cinacalcet See also C441800', 'DTXCID3028261', 'H05BX01', 'AMY13665', 'BCP07181', 'BDBM50416875', 's5191', 'AKOS015909821', 'AC-8974', 'CS-0287', 'DB01012', 'NCGC00181002-02', 'NCGC00181002-03', 'NCGC00181002-05', 'BS-16242', 'HY-70037', 'NS00004927', 'D03504', 'EN300-220098', 'AB01274759-01', 'AB01274759_02', 'Q193978', 'J-520046', '(R)-N-(3-(3-trifluoromethylphenyl)propyl)-1-(1-naphthyl)ethylamine', '1-NAPHTHALENEMETHANAMINE, .ALPHA.-METHYL-N-(3-(3-(TRIFLUOROMETHYL)PHENYL)PROPYL)-, (.ALPHA.R)-', '1025064-29-2', 'Cinacalcet', 'Cinacalcet', '226256-56-0']	357.170434	5.549450000000005	positive	mcedrug	pluskal_fda_drugs_5005_A10_id
SKIVFJLNDNKQPD-UHFFFAOYSA-N	SKIVFJLNDNKQPD	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	sulfacetamide	"['sulfacetamide', '144-80-9', 'Sulphacetamide', 'Acetosulfamine', 'N-((4-Aminophenyl)sulfonyl)acetamide', 'N-Acetylsulfanilamide', 'N-Sulfanilylacetamide', 'Acetosulfamin', 'Albucid', 'Urosulfon', 'N-Sulphanilylacetamide', 'Sulfacetimide', 'Acetocid', 'Sulfacet', 'Sulfanilacetamide', 'Formosulfacetamide', 'Sulphasil', 'Urosulfone', 'Albamine', 'Alesten', 'Oclucid', 'Sulamyd', 'Sulfacyl', 'Region', 'Sulfanilazetamid', 'N-(4-aminophenyl)sulfonylacetamide', 'p-Aminobenzenesulfonacetamide', 'Sulfacetamidum', 'Sulphacetamidum', 'Steramide', 'Sebizon', 'Bleph-10', 'N-Acetyl-4-aminobenzenesulfonamide', 'Sulf-10', 'Ophthel-S', 'Sulfacetamida', 'p-Aminobenzenesulfonoacetamide', ""N'-Acetylsulfanilamide"", 'Bleph-10 liquifilm', 'N-[(4-Aminophenyl)sulfonyl]acetamide', 'Isopto cetamide', 'Solfacetamide', 'OP-Sulfa 30', 'Sulfacylum', 'Klaron', 'Acetamide, N-sulfanilyl-', 'N1-Acetylsulfanilamide', 'N-((p-Aminophenyl)sulfonyl)acetamide', 'N(sup1)-Acetylsulfanilamide', 'N-Acetylsulfanilamine', 'A-500', 'N-(4-Aminophenylsulfonyl)acetamide', 'Caswell No. 808A', 'N(sup 1)-Acetylsulfanilamide', 'N-(4-Aminobenzenesulfonyl)acetamide', 'Sulfacel-15', 'Sulfanilamide, N(sup 1)-acetyl-', 'Sulfacetamidum [INN-Latin]', 'N(sup 1)-Acetyl-4-aminophenylsulfonamide', 'SULSTER', 'Sulfacetamida [INN-Spanish]', 'N-[(p-Aminophenyl)sulfonyl]acetamide', 'NSC 63871', 'CCRIS 6273', 'N(1)-acetylsulfanilamide', 'Acetamide, N-((4-aminophenyl)sulfonyl)-', 'Acetamide, N-[(4-aminophenyl)sulfonyl]-', 'N-(p-Aminobenzenesulfonyl)acetamide', 'EINECS 205-640-6', 'NSC-63871', 'EPA Pesticide Chemical Code 077904', 'BRN 0981718', 'FML-S', 'DTXSID8026060', 'UNII-4965G3J0F5', 'CHEBI:63845', 'AI3-26837', 'MFCD00066501', 'N(1)-acetyl-4-aminophenylsulfonamide', 'CHEMBL455', '4965G3J0F5', 'Triple sulfa (sulfacetamide)', 'MLS000069710', 'DTXCID406060', 'Sulfacetamide [USP:INN:BAN]', '4-14-00-02662 (Beilstein Handbook Reference)', 'N-acetyl-4-amino-benzenesulfonamide', 'TRYSUL COMPONENT SULFACETAMIDE', 'SULTRIN COMPONENT SULFACETAMIDE', 'VAGILIA COMPONENT SULFACETAMIDE', 'Sulfacyl (VAN)', 'GYNE-SULF COMPONENT SULFACETAMIDE', 'SULFACETAMIDE COMPONENT OF TRYSUL', 'NCGC00018242-04', 'NCGC00018242-07', 'SMR000058173', 'SULFACETAMIDE COMPONENT OF SULTRIN', 'SULFACETAMIDE COMPONENT OF VAGILIA', 'SULFACETAMIDE COMPONENT OF GYNE-SULF', 'NSC63871', 'Solfacetamide [DCIT]', 'Sulfacetamide 100 microg/mL in Acetonitrile', 'Sulfacetamidum (INN-Latin)', 'Sulfanilazetamid [German]', 'Sulfacetamida (INN-Spanish)', 'SULFACETAMIDE (MART.)', 'SULFACETAMIDE [MART.]', 'Sulfacetamide (USP:INN:BAN)', 'SULFACETAMIDE (USP IMPURITY)', 'SULFACETAMIDE [USP IMPURITY]', 'CAS-144-80-9', 'SULFADIMIDINE IMPURITY E (EP IMPURITY)', 'SULFADIMIDINE IMPURITY E [EP IMPURITY]', 'Sulfacetamide (USP/INN)', 'Sulfacetamid', 'Sulfacetamide, 1', 'N-[(4-Aminophenyl)sulfonyl]acetamide; Sulfacetamide; Sulfadimidine Imp. E (Pharmeuropa); Sulfadimidine Impurity E', 'CETAPRED', 'PREDAMIDE', 'Spectrum_000984', 'Opera_ID_1990', 'Prestwick0_000014', 'Prestwick1_000014', 'Prestwick2_000014', 'Prestwick3_000014', 'Spectrum2_001318', 'Spectrum3_001017', 'Spectrum4_001146', 'Spectrum5_001230', 'WLN: ZR DSWMV1', 'SULFACETAMIDE [MI]', 'CBChromo1_000180', 'Sulfanilamide, N1-acetyl-', '4-acetylaminosulfonylaniline', 'SULFACETAMIDE [INN]', 'NCIOpen2_002838', 'Sulfacetamide, >=98.0%', 'Oprea1_686524', 'Oprea1_810285', 'SCHEMBL40863', 'BSPBio_000047', 'BSPBio_002773', 'CBDivE_013934', 'KBioGR_001691', 'KBioSS_001464', 'SULFACETAMIDE [VANDF]', 'MLS001076499', 'DivK1c_000227', 'SPECTRUM1500545', 'SPBio_001415', 'SPBio_001968', 'SULFACETAMIDE [WHO-DD]', 'SULFACETAMIDE [WHO-IP]', 'BPBio1_000053', 'GTPL12633', 'HMS500L09', 'KBio1_000227', 'KBio2_001464', 'KBio2_004032', 'KBio2_006600', 'KBio3_001993', '4-[(acetylamino)sulfonyl]aniline', 'D10AF06', 'S01AB04', 'NINDS_000227', '4-[(acetylamino) sulfonyl]aniline', 'HMS1921A11', 'HMS2092I13', 'HMS2232K07', 'HMS3259G06', 'HMS3374O02', 'Pharmakon1600-01500545', 'SULFACETAMIDE [ORANGE BOOK]', 'Sulfacetamide, >=98.0% (NT)', 'HY-N7123', 'SULFACETAMIDE (TRIPLE SULFA)', 'Tox21_110846', 'Tox21_201999', 'Tox21_303100', 'AC2473', 'BDBM50316126', 'CCG-39256', 'NSC757323', 's5546', '4-(ACETYLAMINOSULFONYL)ANILINE', 'SULFACETAMIDUM [WHO-IP LATIN]', 'AKOS000119729', 'N-[(4-aminobenzene)sulfonyl]acetamide', 'Tox21_110846_1', 'AC-7630', 'DB00634', 'KS-5327', 'NC00538', 'NSC-757323', 'IDI1_000227', 'NCGC00018242-01', 'NCGC00018242-02', 'NCGC00018242-03', 'NCGC00018242-05', 'NCGC00018242-06', 'NCGC00018242-08', 'NCGC00021857-03', 'NCGC00021857-04', 'NCGC00021857-05', 'NCGC00257159-01', 'NCGC00259548-01', 'N-(P-AMINOPHENYLSULFONYL)ACETAMIDE', 'SY014752', 'SBI-0051519.P003', 'CS-0013812', 'NS00010528', 'S0577', 'EN300-18138', 'D05947', 'AB00052094_14', 'N-ACETYL-4-AMINOBENZENESULFONIC ACID AMIDE', 'SR-01000000194', 'Sulfacetamide, VETRANAL(TM), analytical standard', 'TRIPLE SULFA (SULFACETAMIDE) [ORANGE BOOK]', 'Q-201757', 'Q2022983', 'SR-01000000194-2', 'Sulfacetamide, Antibiotic for Culture Media Use Only', 'BRD-K21520694-001-12-3', 'N-((4-AMINOPHENYL)SULFONYL)ACETAMIDE [WHO-IP]', 'Z57202572', 'Sulfacetamide, United States Pharmacopeia (USP) Reference Standard', 'Sulfacetamide (Sodium)', '127-56-0', 'sulfacetamide', 'Sulfacetamide (Sodium)', '127-56-0']"	214.041213	-0.3950199999999997	negative	mcedrug	pluskal_fda_drugs_5005_A10_id
OCAPBUJLXMYKEJ-UHFFFAOYSA-N	OCAPBUJLXMYKEJ	c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1	c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1	bifonazole	"['bifonazole', '60628-96-8', 'Mycospor', 'Trifonazole', 'Bifonazol', 'BAY H 4502', 'Amycor', 'Azolmen', 'Bifonazol [INN-Spanish]', 'Bifonazolum [INN-Latin]', 'Bay H-4502', '1-((4-Biphenylyl)phenylmethyl)-1H-imidazole', '1-(alpha-(4-Biphenylyl)benzyl)imidazole', '1-[phenyl-(4-phenylphenyl)methyl]imidazole', '(+-)-1-(p,alpha-Diphenylbenzyl)imidazole', 'Bay-h-4502', ""1H-Imidazole, 1-([1,1'-biphenyl]-4-ylphenylmethyl)-"", '1-(p,alpha-Diphenylbenzyl)imidazole', ""1-([1,1'-Biphenyl]-4-yl(phenyl)methyl)-1H-imidazole"", 'NSC-758954', 'MLS000028576', 'CHEMBL277535', 'QYJ305Z91O', 'Bifonazolum', 'DTXSID9045631', 'CHEBI:78692', '1-[biphenyl-4-yl(phenyl)methyl]-1H-imidazole', 'D01AC10', 'MFCD00865567', ""1H-Imidazole, 1-((1,1'-biphenyl)-4-ylphenylmethyl)-"", ""(+-)1-([1,1'-Biphenyl]-4-ylphenylmethyl)-1H-imidazole"", 'NCGC00018254-03', 'SMR000058970', '1-[biphenyl-4-yl(phenyl)methyl]imidazole', 'DTXCID7025631', '(+/-)-Bifonazole', 'Mycospor (TN)', 'CAS-60628-96-8', 'SR-01000003136', 'EINECS 262-336-6', '1-(BIPHENYL-4-YL(PHENYL)METHYL)-1H-IMIDAZOLE', 'BRN 0618427', 'UNII-QYJ305Z91O', 'Mycosporan', 'Bedriol', 'Bifonazole,(S)', 'Bifonazole [USAN:INN:BAN:JAN]', 'CPD000058970', 'BIFONAZOLE [MI]', 'BIFONAZOLE [INN]', 'BIFONAZOLE [JAN]', 'Opera_ID_1656', 'Spectrum2_000035', 'Spectrum3_001970', '(.+/-.)-Bifonazole', 'BIFONAZOLE [USAN]', 'Imidazole, 1-(alpha-(4-biphenylyl)benzyl)-', '1-((4-biphenylyl)-phenylmethyl)-1H-imidazole', '1-(Biphenyl-4-yl-phenyl-methyl)-1H-imidazole', 'BIFONAZOLE [MART.]', 'cid_2378', 'BIFONAZOLE [WHO-DD]', 'SCHEMBL36803', 'BSPBio_003570', '5-23-04-00292 (Beilstein Handbook Reference)', 'MLS000759537', 'MLS001074074', 'MLS001424050', 'SPECTRUM1505309', 'SPBio_000129', 'Bifonazole (JP17/USAN/INN)', 'BIFONAZOLE [EP IMPURITY]', 'Bifonazole, >=98% (HPLC)', 'Bifonazole for system suitability', 'KBio3_002922', 'BIFONAZOLE [EP MONOGRAPH]', 'HMS1922B18', 'HMS2051F04', 'HMS2090K13', 'HMS2093B09', 'HMS2232J24', 'HMS3374H02', 'HMS3393F04', 'HMS3651G21', 'HMS3715L21', 'Pharmakon1600-01505309', ""1H-Imidazole, 1-((1,1'-biphenyl)-4-ylphenylmethyl)-, (+-)-"", 'AMY32554', 'BCP22297', 'HY-B0301', 'Tox21_110850', 'BDBM50128548', 'CCG-39996', 'DL-338', 'NSC758954', 's1854', 'AKOS005553008', 'Tox21_110850_1', 'AB07497', 'BCP9000410', 'CCG-100993', 'DB04794', 'KS-5111', 'NC00243', 'NSC 758954', 'MRF-0000274', 'NCGC00018254-02', 'NCGC00018254-04', 'NCGC00018254-05', 'NCGC00018254-08', 'NCGC00018254-09', 'NCGC00089815-02', 'NCGC00089815-03', 'NCGC00089815-04', 'AC-15414', 'BP164253', 'SBI-0206755.P001', '1-(.alpha.-(4-Biphenylyl)benzyl)imidazole', '1-(ALPHA,4-DIPHENYLBENZYL)IMIDAZOLE', '1-[alpha-(4-biphenylyl)-benzyl]-imidazole', '(Biphenyl-4-yl)-imidazol-1-yl-phenylmethane', 'B4173', 'FT-0652733', 'NS00003619', 'SW197623-3', 'VU0239694-7', '1-[phenyl(4-phenylphenyl)methyl]-1H-imidazole', 'D01775', 'EN300-295624', 'Imidazole, 1-(.alpha.-(4-biphenylyl)benzyl)-', 'AB00383029-16', 'AB00383029_17', 'AB00383029_18', '(.+/-.)-1-(p,.alpha.-Diphenylbenzyl)imidazole', 'A832816', 'Q421162', '1-(1-Biphenyl-4-yl-2-phenyl-methyl)-1H-imidazole', 'Q-200717', 'SR-01000003136-4', 'SR-01000003136-6', '(+/-)-1-(P,.ALPHA.-DIPHENYLBENZYL)IMIDAZOLE', '1-[phenyl-(4-phenylphenyl)methyl]imidazole;Bifonazole', 'BRD-A94543220-001-02-3', 'BRD-A94543220-001-12-2', 'Z275375166', ""1-({[1,1'-biphenyl]-4-yl}(phenyl)methyl)-1H-imidazole"", '1-(Biphenyl-4-yl-phenyl-methyl)-1H-imidazole (bifonazole)', '1-(Biphenyl-4-yl-phenyl-methyl)-1H-imidazole( Bifanozole)', '1-(Biphenyl-4-yl-phenyl-methyl)-1H-imidazole(Bifonazole)', ""1-[[1,1'-Biphenyl]-4-yl(phenyl)methyl]-1H-imidazole #"", 'Bifonazole, European Pharmacopoeia (EP) Reference Standard', ""1H-Imidazole, 1-([1,1'-biphenyl]-4-ylphenylmethyl)-, (.+/-.)-"", ""1H-IMIDAZOLE, 1-((1,1'-BIPHENYL)-4-YLPHENYLMETHYL)-, (+/-)-"", 'Bifonazole, Pharmaceutical Secondary Standard; Certified Reference Material', 'Bifonazole for system suitability, European Pharmacopoeia (EP) Reference Standard', 'bifonazole', 'Bifonazole', '60628-96-8']"	310.146999	4.698360000000004	positive	mcedrug	pluskal_fda_drugs_5005_A10_id
GKIRPKYJQBWNGO-OCEACIFDSA-N	GKIRPKYJQBWNGO	CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1	CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1	Enclomiphene	['Enclomiphene', 'clomiphene', 'Clomifene', 'trans-Clomiphene', 'Enclomifene', '15690-57-0', 'trans-Clomifene', 'Enclomiphene [USAN]', 'ISOMER B', 'RMI 16,289', 'Cisclomiphene', 'Enclomifene [INN]', 'Clomiphene trans-form', 'ISOMER-B', 'R6D2UI4FLS', 'Clomifeno', '(E)-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine', 'Rmi-16,289', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine', 'ICI-46476', 'RMI-16289', 'Enclomiphene (USAN)', 'Transclomifenum', '911-45-5', 'Ethanamine, 2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethyl-, (E)-', 'Ethanamine, 2-[4-[(1E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethyl-', 'Chlomaphene', 'Chloramifene', 'Clomifen', 'Enclomifeno', 'Enclomifenum', 'Enclomifenum [INN-Latin]', 'Enclomifeno [INN-Spanish]', 'UNII-R6D2UI4FLS', 'ICI 46476', 'Clomifene (TN)', 'Clomifene (INN)', 'NCGC00179503-02', '53Q', 'trans-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine', 'Prestwick2_000397', 'Prestwick3_000397', 'CHEMBL954', 'trans-2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine', 'BSPBio_000613', 'MLS001304092', 'MLS006011852', 'BIDD:ER0223', 'BIDD:GT0216', 'ENCLOMIPHENE [WHO-DD]', '{2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine', '2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine', '2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine', 'BPBio1_000675', 'GTPL7619', 'BDBM55354', 'cid_1548953', 'cid_6420009', 'DTXSID201318048', 'HMS2090O17', 'HMS2232E06', 'CLOMIPHENE TRANS-FORM [MI]', 'Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-, (E)-', 'AKOS005459442', 'DB06735', 'ETHANAMINE, 2-[4-[(1E)-2-CHLORO-1,2-DIPHENYLETHENYL]PHENOXY]-N,N-DIETHYL', 'NCGC00179503-01', 'NCGC00179503-12', 'SMR000718756', 'SMR004703502', 'HY-118861', 'CS-0069846', 'NS00121637', 'C06917', 'D07726', 'D08910', 'BRD-K04218075-048-03-4', '1-(p-.beta.-Diethylaminoethoxyphenyl)-1,2-diphenyl-2-chloroethylene', '1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene; clomiphene', '2-[4-[(E)-2-chloro-1,2-di(phenyl)ethenyl]phenoxy]-N,N-diethylethanamine', '2-[4-[(E)-2-chloro-1,2-diphenyl-vinyl]phenoxy]-N,N-diethyl-ethanamine', '2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine', 'Enclomiphene citrate', 'trans-Clomiphene citrate', '7599-79-3', 'CLOMIPHENE CITRATE', 'trans-Clomifene citrate', 'Androxal', 'Clomiphene (citrate)', 'Enclomid', '(E)-Clomiphene citrate', 'Enclomiphene citrate [USAN]', 'Clomiphene b citrate', '50-41-9', 'Clomid', '7599-79-3 (citrate)', 'J303A6U9Y6', 'Enclomiphene citrate (USAN)', '(E)-2-(4-(2-chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate', 'SR-01000736753', 'UNII-J303A6U9Y6', 'Serophene (TN)', 'Androxal (TN)', '2-(4-(2-Chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'Prestwick_757', 'Clomid (TN)', 'Clomiphene citrate (USP)', 'Clomifene citrate (JP17)', 'MLS002548893', 'SCHEMBL220459', 'CHEMBL1200667', 'DTXSID80226887', 'PYTMYKVIJXPNBD-BTKVJIOYSA-N', 'HMS1569O15', 'HMS2096O15', 'HMS2230I16', 'HMS3713O15', 'EX-A2939', 'HY-B0463', 'ENCLOMIPHENE CITRATE [WHO-DD]', 'AKOS027323718', 'Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-, citrate, (E)-', 'CCG-220397', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'AS-13733', 'Clomiphene citrate salt, analytical standard', 'D00962', 'D10876', 'A828113', 'Q-200877', 'SR-01000736753-4', 'SR-01000736753-8', 'Q27281081', 'Clomifene citrate, European Pharmacopoeia (EP) Reference Standard', 'Clomiphene citrate, United States Pharmacopeia (USP) Reference Standard', 'Clomifene citrate for performance test, European Pharmacopoeia (EP) Reference Standard', '2-[4-[(E)-2-chloranyl-1,2-diphenyl-ethenyl]phenoxy]-N,N-diethyl-ethanamine; 2-oxidanylpropane-1,2,3-tricarboxylic acid', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'ETHANAMINE, 2-(4-((1E)-2-CHLORO-1,2-DIPHENYLETHENYL)PHENOXY)-N,N-DIETHYL-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', 'Enclomiphene (citrate)', 'Enclomiphene', 'Enclomiphene (citrate)', '7599-79-3']	405.185942	5.936060000000006	positive	mcedrug	pluskal_fda_drugs_5005_A10_id
UVSMNLNDYGZFPF-UHFFFAOYSA-N	UVSMNLNDYGZFPF	Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O	Pomalidomide	['Pomalidomide', '19171-19-8', 'Actimid', '4-amino-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione', 'Pomalyst', 'CC-4047', 'Imnovid', '4-Aminothalidomide', '4-Amino-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione', 'IMiD 3', '1H-Isoindole-1,3(2H)-dione, 4-amino-2-(2,6-dioxo-3-piperidinyl)-', 'CC 4047', 'IMID-3', '3-Amino-N-(2,6-dioxo-3-piperidyl)phthalimide', 'UNII-D2UX06XLB5', 'D2UX06XLB5', 'CHEBI:72690', 'HSDB 8222', '4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione', 'CC4047', '3-aminio-phthalimido-glutarimide', 'DTXSID40893458', 'C13H11N3O4', '4-amino-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione', 'MFCD12756407', '3-(3-AMINO)-PHTALAMIDO-GLUTARIMIDE', '4-amino-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione', 'Phthalimide, 3-amino-N-(2,6-dioxo-3-piperidyl)-', '1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)-4-aminoisoindoline', 'Pomalidomide [USAN:INN]', 'pomalidomidum', 'Pomalidomida', '4-Amino-2-[(3RS)-2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione', '4-AMINO-2-((3RS)-2,6-DIOXOPIPERIDIN-3-YL)-1H-ISOINDOLE-1,3(2H)-DIONE', 'Pomalyst (TN)', 'Pomalidomide- Bio-X', 'IMiD1', 'POMALIDOMIDE [MI]', 'POMALIDOMIDE [INN]', 'POMALIDOMIDE [JAN]', '3-amino-N-(2,6-dioxo-3-piperidyl)phthalamide', 'POMALIDOMIDE [USAN]', '3-Aminophthalimidoglutarimide', 'POMALIDOMIDE [VANDF]', 'MLS006011261', 'CHEMBL43452', 'POMALIDOMIDE [WHO-DD]', 'SCHEMBL369172', 'GTPL7348', 'Pomalidomide (JAN/USAN/INN)', 'POMALIDOMIDE [EMA EPAR]', 'SCHEMBL19250920', 'BDBM65456', 'IMID-4047', 'CDC-394', 'L04AX06', 'Pomalidomide, >=98% (HPLC)', 's-3-amino-phthalimido-glutarimide', 'UVSMNLNDYGZFPF-UHFFFAOYSA-N', 'DTXCID801323473', 'HMS3655G05', 'HMS3744K07', 'POMALIDOMIDE [ORANGE BOOK]', 'BCP02890', 'BCP09107', 'CFC83849', '4-amino-2-(2,6-dioxo-3-piperidinyl)-1H-Isoindole-1,3(2H)-dione', 'AM9718', 'NSC767909', 'NSC775351', 's1567', 'AKOS013400288', 'CCG-264684', 'CS-0165', 'DB08910', 'NSC-767909', 'NSC-775351', 'SB16552', 'NCGC00346551-01', 'NCGC00346551-03', 'AC-26970', 'AS-17905', 'BP-24477', 'BP164278', 'HY-10984', 'SMR004703012', 'SY054807', 'BCP0726000263', 'FT-0697903', 'P2074', 'SW218099-2', 'D08976', 'EN300-317097', 'AB01565777_02', 'SR-01000941573', 'J-012392', 'J-514302', 'Q7227206', 'SR-01000941573-1', 'Z1269642575', '4-amino-2-(2,6-dioxo(3-piperidyl))isoindoline-1,3-dione', '4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione', '4-Amino-2-((3RS)-2,6-dioxopiperidin-3-yl)-2H-isoindole-1,3-dione', 'Pomalidomide', 'Pomalidomide', '19171-19-8']	273.074956	-0.8200300000000009	missing	mcedrug	pluskal_fda_drugs_5005_A10_id
IMOZEMNVLZVGJZ-QGZVFWFLSA-N	IMOZEMNVLZVGJZ	CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1	CCOc1c(OC)ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1	Apremilast	['Apremilast', '608141-41-9', 'OTEZLA', 'CC-10004', 'CC 10004', 'Apremilast (CC-10004)', 'CC10004', 'CHEBI:78540', 'apremilastum', 'UNII-UP7QBP99PN', 'UP7QBP99PN', '(S)-N-(2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide', 'C22H24N2O7S', 'HSDB 8221', '(S)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1,3-dione', 'CHEMBL514800', 'N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide', 'N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide', '(+)-N-(2-((1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxo- 2,3-dihydro-1H-isoindol-4-yl)acetamide', 'N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide', 'Apremilast [USAN]', 'Apremilast [USAN:INN]', 'Apremilast?', 'MFCD18782607', 'Acetamide, N-(2-((1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)-', 'Acetamide, N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]-', 'N-(2-((1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)acetamide', 'N-(2-((1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)acetamide', 'N-[2-[(1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]acetamide', 'Apremilast- Bio-X', 'Otezla (TN)', 'APREMILAST [MI]', 'APREMILAST [INN]', 'APREMILAST [JAN]', 'Apremilast (JAN/USAN)', 'APREMILAST [VANDF]', 'APREMILAST [WHO-DD]', 'SCHEMBL302992', 'AMY371', 'GTPL7372', 'APREMILAST [ORANGE BOOK]', 'DTXSID30976289', 'EX-A336', 'L04AA32', 'IMOZEMNVLZVGJZ-QGZVFWFLSA-N', 'cas:608141-41-9;Apremilast', 'BCP03783', 'BCP25283', 'BDBM50248919', 's8034', 'AKOS016339660', 'BCP9000311', 'CCG-269336', 'CS-0671', 'DB05676', 'FK-0727', 'AC-27650', 'BA164215', 'HY-12085', 'BCP0726000109', 'SW219856-1', 'D08860', 'EN300-7423712', 'Q2858961', 'Z1837762189', '(S)-N-{2-[1-(3-ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-acetamide', '4-[[5 pound not7-dihydroxy-2 pound not2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methy l]-3 pound not5-dihydroxy-6 pound not6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2 pound not4-dien- 1-one', 'A9L', 'Acetamide, N-(2-((1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)- 2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)-', 'Apremilast', 'Apremilast', '608141-41-9']	460.130422	0.9646400000000008	both	mcedrug	pluskal_fda_drugs_5005_A10_id
RWZVPVOZTJJMNU-UHFFFAOYSA-N	RWZVPVOZTJJMNU	CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1	CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1	Demecarium	"['Demecarium', 'Demecarium ion', 'Demecarium cation', 'ILP8XJ8R5K', 'Demecarium [VANDF]', 'Demecarium [WHO-DD]', 'UNII-ILP8XJ8R5K', '16505-84-3', 'DTXSID2046965', 'CHEBI:59719', '(m-Hydroxyphenyl)trimethylammonium decamethylenebis(methylcarbamate)', ""N,N'-Bis(3-trimethylammoniumphenoxycarbonyl(-N,N'-dimethyldecamethylenediamine"", ""3,3'-(1,10-Decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethylbenzenaminium)"", ""Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl-"", ""Benzenaminium, 3,3'-[1,10-decanediylbis[(methylimino)carbonyloxy]]bis[N,N,N-trimethyl-"", 'demarcarium', 'Prestwick3_000616', 'SCHEMBL61421', 'BSPBio_000552', 'trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium', 'BPBio1_000608', 'CHEMBL1201229', 'DTXCID501474526', 'DB00944', 'NCGC00179526-01', 'NCGC00179526-03', 'NCGC00179526-05', 'AB00513869', 'NS00001966', ""3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethylbenzenaminium)-"", ""3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium)"", ""Benzenaminium, 3,3'-(1,10-Decanediylbis((Methylimino)Carbonyloxy))Bis(N,N,N-Trimethyl)-"", ""N,N'-Bis(3-Trimethylammoniumphenoxycarbonyl)-N,N'-Dimethyldecamethylenediamine"", 'N,N,N-trimethyl-3-{[methyl(10-{methyl[3-(trimethylazaniumyl)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium', 'Demecarium Bromide', '56-94-0', 'Demecarium', 'Demecarium Bromide', '56-94-0']"	556.397759	5.076160000000005	missing	mcedrug	pluskal_fda_drugs_5005_A10_id
JKOQGQFVAUAYPM-UHFFFAOYSA-N	JKOQGQFVAUAYPM	NCCCNCCSP(=O)(O)O	NCCCNCCSP(=O)(O)O	amifostine	['amifostine', '20537-88-6', 'Ethiofos', 'Gammaphos', 'Ethyol', 'Sapep', 'Apaetp', 'Aminopropylaminoethyl thiophosphate', 'Ethiofos Anhydrous', 'Amifostine Anhydrous', 'YM-08310', 'NSC-296961', 'WR 2721', '2-(3-Aminopropylamino)ethyl thiophosphate', 'AU-95722', 'NSC296961', 'WR2721', 'WR-2721', 'Amifostine (Hydrate)', 'NSC 296961', '2-(3-aminopropylamino)ethylsulfanylphosphonic acid', 'S-(2-(3-Aminopropylamino)ethyl) phosphorothioate', 'NSC-758236', 'Ethanethiol, 2-[(3-aminopropyl)amino]-, 1-(dihydrogen phosphate)', 'CHEBI:2636', 'ILA426L95O', 'DTXSID8022585', 'S-(2-((3-Aminopropyl)amino)ethyl) dihydrogen phosphorothioate', 'Ethanethiol, 2-((3-aminopropyl)amino)-, dihydrogen phosphate (ester)', 'WR 2721C', 'Amifostina', '({2-[(3-aminopropyl)amino]ethyl}sulfanyl)phosphonic acid', 'NCGC00015073-02', 'DTXCID602585', 'S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate', 'WR-2721 TRIHYDRATE', '2-((3-Aminopropyl)amino)-ethanethiol, dihydrogen phosphate ester (9CI)', 'Amifostine Ethiofos', 'Amifostine [USAN:INN:BAN]', 'CAS-20537-88-6', 'S-[2-(3-Aminopropylamino)ethyl] phosphorothioate', 'SR-01000075680', '2-(3-Aminopropyl)aminoethyl phosphorothioate', 'BRN 2088122', 'UNII-ILA426L95O', 'YM 08310', 'S-[2-[(3-Aminopropyl)amino]ethyl] dihydrogen phosphorothioate', 'CCRIS 9316', 'HSDB 7560', 'Amifostine,(S)', 'S,2-(3-Aminopropylamino)ethyl-phosphorothioic acid', 'S-2-(3-Aminopropylamino)ethyl phosphorothioic acid', 'Ethyol;WR2721', 'Spectrum_000332', 'S-omega-(3-Aminopropylamino)ethyl dihydrogen phosphorothioate', 'AMIFOSTINE [MI]', 'SpecPlus_000647', 'AMIFOSTINE [INN]', 'AMIFOSTINE [JAN]', '2-((3-Aminopropyl)amino)-ethanethiol, dihydrogen phosphate ester', 'Acide ((amino-3 propylamino)-2 ethyl)-S-phosphorothioique [French]', 'S-(2-((3-aminopropyl)amino)ethyl) O,O-dihydrogen phosphorothioate', 'Spectrum5_001920', 'AMIFOSTINE [HSDB]', 'Lopac-A-5922', 'NCIMech_000622', 'S 8744', 'AMIFOSTINE [WHO-DD]', 'CHEMBL1006', 'Lopac0_000029', 'SCHEMBL18464', 'KBioSS_000812', 'MLS000028473', 'BIDD:GT0059', 'DivK1c_006743', 'KBio1_001687', 'KBio2_000812', 'KBio2_003380', 'KBio2_005948', 'Acide ((amino-3 propylamino)-2 ethyl)-S-phosphorothioique', 'HMS2090I03', 'HMS3260E19', 'HMS3713C06', 'Pharmakon1600-01503081', 'Phosphorothioic acid, S-(2-(3-aminopropylamino)ethyl) ester', 'BCP08957', 'HY-B0639', 'Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl] ester', 'Tox21_110077', 'Tox21_500029', 'CCG-35734', 'MFCD00233058', 'NSC758236', 'AKOS015895196', 'Tox21_110077_1', 'AC-1126', 'DB01143', 'LP00029', 'SDCCGSBI-0050018.P005', 'SMP2_000335', 'NCGC00015073-01', 'NCGC00015073-03', 'NCGC00015073-04', 'NCGC00015073-05', 'NCGC00015073-15', 'NCGC00093549-01', 'NCGC00093549-02', 'NCGC00260714-01', 'AS-13020', 'Ethanethiol, dihydrogen phosphate (ester)', 'NCI60_002485', 'SMR000058413', 'Ethanethiol, dihydrogen phosphate- (ester)', 'SBI-0050018.P003', '2-(3-Aminopropyl)aminoethylphosphorothioate', 'EU-0100029', 'FT-0622272', 'NS00005651', 'A 5922', 'C06819', 'AB00053311-04', 'AB00053311-05', 'AB00053311_06', 'EN300-2008949', 'A814662', 'Q251698', '{S-[2-(3-Aminopropylamino)ethyl]} phosphorothioate', 'J-013390', 'J-519582', 'SR-01000075680-1', 'SR-01000075680-3', 'SR-01000075680-5', '2-(3-Aminopropyl)aminoethyl phosphorothioate; WR2721', 'BRD-K73947551-001-01-0', '2-[(3-aminopropyl)amino]ethanethiol dihydrogen phosphate', 'Z1269145833', '2-(3-aminopropylamino)ethylsulfanylphosphonic acid;Amifostine', 'phosphorothioic acid S-(2-((3-aminopropyl)amino)ethyl) ester', 'Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl]ester', 'S-2-(3-aminopropylamino)ethyl O,O-dihydrogen phosphorothioate', '{S-[2-[(3-Aminopropyl)amino]ethyl]} dihydrogen phosphorothioate', '2-((3-AMINOPROPYL)AMINO)ETHANETHIOL 1-(DIHYDROGEN PHOSPHATE)', 'Ethanethiol, {S-[(3-aminopropyl)amino]-,} dihydrogen phosphate- (ester)', 'amifostine', 'Amifostine', '20537-88-6']	214.0541	-0.2492999999999997	missing	mcedrug	pluskal_fda_drugs_5005_A11_id
BGSZAXLLHYERSY-XQIGCQGXSA-N	BGSZAXLLHYERSY	CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1	Vecuronium	['Vecuronium', '86029-43-8', 'Vecuronium cation', 'Vecuronium ion', 'CHEBI:9939', 'UNII-5438723848', 'Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-', 'DTXSID1044146', 'Musculax', 'ORG NC 45 / ORG-NC 45', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', 'Bromide, Vecuronium', '(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane', '1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-DIACETOXY-10,13-DIMETHYL-2-PIPERIDIN-1-YLHEXADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-16-YL)-1-METHYLPIPERIDINIUM', '1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium', 'Piperidinium, 1-[(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-', 'NCGC00167467-01', 'Vecuronio', 'VECURONIUM [VANDF]', 'Epitope ID:116647', 'VECURONIUM [WHO-DD]', 'GTPL4002', 'CHEMBL1201219', 'DTXCID9024146', 'SCHEMBL13575838', 'HMS2090D22', 'BDBM50424713', 'AKOS025290368', 'DB01339', 'NS00008707', 'C07553', 'AB00698366-05', 'AB00698366-07', 'AB00698366_08', 'Q421224', 'BRD-K20168442-004-06-3', '1-(3.ALPHA.,17.BETA.-DIHYDROXY-2.BETA.-PIPERIDINO-5.ALPHA.-ANDROSTAN-16.BETA.,5.ALPHA.-YL)-1-METHYLPIPERIDINIUM, DIACETATE', '1-(3alpha,17beta-DIHYDROXY-2beta-PIPERIDINO-5alpha-ANDROSTAN-16beta,5alpha-YL)-1-METHYLPIPERIDINIUM, DIACETATE', 'ANDROSTANE-3,17-DIOL, 16-(1-METHYL-1-PIPERIDINIUMYL)-2-(1-PIPERIDINYL)-, DIACETATE (ESTER), (2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-', 'ANDROSTANE-3,17-DIOL, 16-(1-METHYL-1-PIPERIDINIUMYL)-2-(1-PIPERIDINYL)-, DIACETATE (ESTER), (2beta,3alpha,5alpha,16beta,17beta)-', 'PIPERIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)-2-(1-PIPERIDINYL)ANDROSTAN-16-YL)-1-METHYL-', 'VECURONIUM BROMIDE', '50700-72-6', 'Norcuron', 'ORG NC 45', 'Vecuronii bromidum', 'Bromuro de vecuronio', 'Bromure de vecuronium', 'ORG-NC 45', 'Vecuronium (bromide)', 'UNII-7E4PHP5N1D', 'EINECS 256-723-9', '7E4PHP5N1D', 'CHEBI:9940', 'Vecuronii bromidum [INN-Latin]', 'DTXSID1023736', 'Bromure de vecuronium [INN-French]', 'Bromuro de vecuronio [INN-Spanish]', '1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate', 'NSC-759184', 'DTXCID003736', 'MFCD00867762', '5alpha-Androstan-3alpha,17beta-diol, 16beta-pipecolinio-2beta-piperidino-,bromide,diacetate', 'NSC 759184', 'Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide', 'Vecuronium bromide [USAN:USP:INN:BAN:JAN]', '(+)-1-(3,17-diacetoxy-2-piperidino-5-androstan-16-yl)-1-methylpiperidinium bromide', '[(2S,3S,10S,13S,16S,17R)-17-Acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide', 'Piperidinium, 1-(3-alpha,17-beta-diacetoxy-2-beta-piperidino-5-alpha-androstan-16-beta-yl)-1-methyl-, bromide', 'Vecuronii bromidum (INN-Latin)', 'Vecuronium Hydrobromide', 'VECURONIUM BROMIDE (MART.)', 'VECURONIUM BROMIDE [MART.]', 'VECURONIUM BROMIDE (USP-RS)', 'VECURONIUM BROMIDE [USP-RS]', 'Bromure de vecuronium (INN-French)', 'Bromuro de vecuronio (INN-Spanish)', 'NC-45', 'VECURONIUM BROMIDE (EP IMPURITY)', 'VECURONIUM BROMIDE [EP IMPURITY]', 'VECURONIUM BROMIDE (EP MONOGRAPH)', 'VECURONIUM BROMIDE [EP MONOGRAPH]', '(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide', '1-[(2Beta,3Alpha,5Alpha,16Beta,17Beta)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium bromide hydrate', 'VECURONIUM BROMIDE (USP MONOGRAPH)', 'VECURONIUM BROMIDE [USP MONOGRAPH]', 'CAS-50700-72-6', 'Vecuronium bromide (USAN:USP:INN:BAN:JAN)', 'Hydrobromide, Vecuronium', 'PANCURONIUM BROMIDE IMPURITY D (EP IMPURITY)', 'PANCURONIUM BROMIDE IMPURITY D [EP IMPURITY]', 'vAcuronium', 'vecronium bromide', 'vecuronio bromuro', 'Norcuron (TN)', '1-(3alpha,17beta-bis(acetoxy)-2beta-(1-piperidinyl)-5alpha-androstan-16beta-yl)-1-methylpiperidinium bromide', '1-[3alpha,17beta-bis(acetoxy)-2beta-(1-piperidinyl)-5alpha-androstan-16beta-yl]-1-methylpiperidinium bromide', 'SCHEMBL22250', 'MLS001424317', 'VECURONIUM BROMIDE [MI]', 'CHEMBL1200629', 'VECURONIUM BROMIDE [INN]', 'VECURONIUM BROMIDE [JAN]', 'HY-B0118A', 'Vecuronium for system suitability', 'M03AC03', 'VECURONIUM BROMIDE [USAN]', 'VEPSYABRBFXYIB-PWXDFCLTSA-M', 'HMS2052I21', 'HMS3715L15', 'HMS3884C15', 'VECURONIUM BROMIDE [VANDF]', 'BCP06528', 'Vecuronium bromide (JAN/USP/INN)', 'VECURONIUM BROMIDE [WHO-DD]', 'Tox21_112471', 'AKOS005145904', 'AKOS007930694', 'Tox21_112471_1', 'AC-2000', 'CCG-101147', 'CS-1881', 'NC00397', 'VECURONIUM BROMIDE [ORANGE BOOK]', 'NCGC00167467-03', '1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetoxy-10,13-dimethyl-2-(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-methylpiperidin-1-ium bromide', 'DS-12625', 'SMR000471625', 'NS00078739', 'S1405', 'V0120', 'D00767', 'EN300-122368', 'Pancuronium bromide impurity, vecuronium bromide -', 'SR-01000763634', 'Q-101014', 'SR-01000763634-3', 'Q27108523', 'Z1541759894', 'Vecuronium bromide, European Pharmacopoeia (EP) Reference Standard', 'PANCURONIUM BROMIDE IMPURITY, VECURONIUM BROMIDE - [USP IMPURITY]', 'PANCURONIUM BROMIDE IMPURITY, VECURONIUM BROMIDE-(USP IMPURITY)', 'Vecuronium bromide, United States Pharmacopeia (USP) Reference Standard', '1-(3,17-Diacetoxy-2-piperidino-5-androstan-16-yl)-1-methylpiperidinium bromide', 'Vecuronium Bromide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Vecuronium for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Vecuronium for system suitability, European Pharmacopoeia (EP) Reference Standard', '(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide', '1-((2S,3S,5S,10S,13S,16S,17R)-3,17-Diacetoxy-10,13-dimethyl-2-(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-methylpiperidin-1-ium bromide', '1-((2S,3S,5S,10S,13S,16S,17R)-3,17-Diacetoxy-10,13-dimethyl-2-(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-methylpiperidin-1-iumbromide', '1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-9a,11a-dimethyl-8-(piperidin-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium bromide', '1-[(2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-piperidinium bromide', '1-[(2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium Bromide', 'PIPERIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)-2-(1-PIPERIDINYL)ANDROSTAN-16-YL)-1-METHYL-, BROMIDE', 'Vecuronium', 'Vecuronium (bromide)', '50700-72-6']	557.431285	5.965900000000007	positive	mcedrug	pluskal_fda_drugs_5005_A11_id
OWFJMIVZYSDULZ-PXOLEDIWSA-N	OWFJMIVZYSDULZ	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3C(O)C12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	oxytetracycline	['oxytetracycline', '79-57-2', 'Terramycin', 'Oxyterracine', 'Oxytetracyclin', 'Oxymycin', 'Terrafungine', 'Oxyterracin', 'Oxytetracycline anhydrous', 'Oxitetraciclina', 'Oxitetracyclin', 'Adamycin', 'Biostat', 'Geomycin', 'Ryomycin', 'Oxytetracycline (anhydrous)', 'Oxitetracyclinum', 'Oxytetracyclinum', '5-Hydroxytetracycline', 'Oxyterracyne', 'Solkaciclina', 'Dabicycline', 'Fanterrin', 'Geotilin', 'Imperacin', 'Lenocycline', 'Oksisyklin', 'Proteroxyna', 'Riomitsin', 'Terramitsin', 'Ursocyclin', 'Ursocycline', 'Oxypam', 'Tarocyn', 'Tarosin', 'Teravit', 'Tetran', 'Antibiotic TM 25', 'Oxytetracycline amphoteric', 'Liquamycin LA 200', 'Biostat PA', 'Oxytetracycline [INN]', 'Bisolvomycin', 'Oxysteclin', 'Oxymykoin', 'Vendarcin', 'Ossitetraciclina', 'Pennox 200', 'Oxy-Kesso-tetra', 'Oxytetracycline (Terramycin)', 'Berkmycen', 'Mycoshield TMQTHC 20', 'Dalimycin', 'Oxacycline', 'Unimycin', 'NSC-9169', 'Oxytetracycline calcium', 'Stevacin', 'Macocyn', 'Medamycin', 'Mepatar', 'OTC (antibiotic)', 'Oxytetracycline base', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'MLS000069429', 'NSC 9169', 'SLF0D9077S', 'Tetracycline, 5-hydroxy-', 'CHEBI:27701', 'Oxitetracycline', 'Terramycine', 'Nitox', 'Oxytetracycline (internal use)', 'Stecsolin', 'Oxydon', 'TM 5', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6S,12aS)-', 'Oxytetracid', 'E703', 'NCI-C56473', 'SMR000059000', 'Terramycin im', 'Terramycin Q50', 'Oxytetracycline (dihydrate)', 'Ossitetraciclina [DCIT]', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-', 'Terramycin, Liquamycin', 'Oxytetracyclinum [INN-Latin]', 'Oxitetraciclina [INN-Spanish]', 'Terramicina Oftalmica', '79-57-2 (ANHYDROUS)', 'Geomycin (Streptomyces vimosus)', 'HSDB 3145', 'NSC-757262', 'EINECS 201-212-8', 'LA 200', 'DTXSID1034260', 'BRN 2714587', 'UNII-SLF0D9077S', 'Embryostat', 'Galsenomycin', 'SR-01000003006', 'Hydroxytetracyclinum', '(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'Oxytetracycline,(S)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6beta,12aalpha))-', '5-Hydroxy-Tetracycline', 'Spectrum_001055', 'Opera_ID_661', 'Oxytetracycline dehydrate', 'Oxytetracyclinum dihydras', 'Prestwick0_000307', 'Prestwick1_000307', 'Prestwick2_000307', 'Prestwick3_000307', 'Spectrum2_000988', 'Spectrum3_000536', 'Spectrum4_000466', 'Spectrum5_001148', 'Oxytetracycline(Terramycin)', 'SCHEMBL2899', 'CHEMBL1517', 'OXYTETRACYCLINE [MI]', 'BSPBio_000274', 'BSPBio_002151', 'DOXYCYCLINE IMPURITY E', 'KBioGR_000912', 'KBioSS_001535', '4-14-00-02633 (Beilstein Handbook Reference)', 'DivK1c_000225', 'SCHEMBL560497', 'SPBio_001055', 'SPBio_002493', 'BPBio1_000302', 'CHEMBL461529', 'CHEMBL1401333', 'CHEMBL4280957', 'DTXCID9014260', 'NSC9169 (HCL)', 'OXYTETRACYCLINE [WHO-DD]', 'SCHEMBL13169109', 'SCHEMBL13782651', 'SCHEMBL26627996', 'GTPL10919', 'KBio1_000225', 'KBio2_001535', 'KBio2_004103', 'KBio2_006671', 'KBio3_001651', '6153-64-6 (di-hydrate)', 'NINDS_000225', 'BDBM241973', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.beta.,12a.alpha.))-', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', 'HY-B0275', '2058-46-0 (mono-hydrochloride)', 'Tox21_302380', 'LMPK07000005', 'MFCD00003700', 's1773', 'AKOS015951277', 'AKOS015961254', 'CCG-269334', 'DB00595', 'CAS-79-57-2', 'IDI1_000225', 'NCGC00091268-04', 'NCGC00091268-05', 'NCGC00091268-06', 'NCGC00091268-07', 'NCGC00091268-08', 'NCGC00091268-09', 'NCGC00091268-10', 'NCGC00091268-11', 'NCGC00091268-12', 'NCGC00188956-01', 'NCGC00255168-01', 'AC-12777', 'AC-13466', 'PD132319', '7179-50-2 (calcium (1:1) salt)', 'OXYTETRACYCLINE (ANHYDROUS) [HSDB]', 'SBI-0051473.P003', 'NS00000179', 'SW196796-3', '15251-48-6', '3,5,6,10,12,12a-hexahydroxy-6-methyl-', 'C06624', 'E75911', 'Oxytetra Selective Supplement, for microbiology', 'Oxytetracycline 1000 microg/mL in Acetonitrile', 'AB00053514_04', 'AB00053514_05', 'AB01274728-01', 'AB01274728_02', '6153-65-7 (di-hydrochloride salt, di-hydrate)', 'A839720', 'Q411646', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-', 'DOXYCYCLINE HYCLATE IMPURITY E [EP IMPURITY]', 'SR-01000003006-5', 'Q63393012', 'DOXYCYCLINE MONOHYDRATE IMPURITY E [EP IMPURITY]', 'Z1515385075', '1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene', 'Oxytetracycline, British Pharmacopoeia (BP) Reference Standard', 'Oxytetracycline, European Pharmacopoeia (EP) Reference Standard', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '(4S,4AR,5S,5AR,6S,12AS)-4-(DIMETHYLAMINO)-3,5,6,10,12,12AHEXAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '2Z,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione', 'Oxytetracycline (hydrochloride)', '2058-46-0', 'oxytetracycline', 'Oxytetracycline (hydrochloride)', '2058-46-0']	460.14818	-1.9720299999999973	both	mcedrug	pluskal_fda_drugs_5005_A11_id
SIGSPDASOTUPFS-XUDSTZEESA-N	SIGSPDASOTUPFS	C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC	C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	GESTODENE	['GESTODENE', '60282-87-3', 'Gestoden', 'Gestodenum [INN-Latin]', 'Gestodeno [INN-Spanish]', 'SH B 331', 'SH-B-331', 'DTXSID6046478', '1664P6E6MI', '13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregna-4,15-dien-20-yn-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one', 'Gestinol', '18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17a)-', 'DTXCID4026478', 'Gestodenum', 'Gestodeno', '(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'Gestodene [USAN:INN:BAN]', 'CAS-60282-87-3', 'CCRIS 9189', 'HSDB 3594', 'EINECS 262-145-8', 'BRN 4237181', 'SHB 331;WL 70', 'UNII-1664P6E6MI', 'Gestodene- Bio-X', 'NCGC00164611-01', 'Gestodene; 13-Ethyl-17-hydroxy-18,19-dinor-17a-pregna-4,15-dien-20-yn-3-one; Gestinol; SHB 331; WL 70; 18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-', 'GESTODENE [INN]', 'GESTODENE [MI]', 'Gestodene (USAN/INN)', 'GESTODENE [HSDB]', 'GESTODENE [USAN]', '17-alpha-Ethinyl-13-ethyl-17-beta-hydroxy-4,15-gonadien-3-one', 'GESTODENE [MART.]', 'GESTODENE [WHO-DD]', '18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17-alpha)-', 'SCHEMBL37271', 'GESTODENE [EP IMPURITY]', 'Gestodene for system suitability', 'CHEMBL1213583', 'GESTODENE [EP MONOGRAPH]', 'Gestodene, >=98% (HPLC)', 'GTPL11246', 'SHB 331', 'SHB-331', 'SHT-546', 'CHEBI:135323', 'SIGSPDASOTUPFS-XUDSTZEESA-N', 'WL 70', 'BCP22665', 'HY-B0110', 'Tox21_112232', 'AC-474', 'BDBM50247973', 'MFCD00867858', 's1376', 'SH-546', 'AKOS024462671', 'Femodene (ethinylestradiol, gestodene)', 'Tox21_112232_1', 'CCG-267584', 'CS-1862', 'DB06730', 'Millinette (ethinylestradiol, gestodene)', 'Pregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-18,19-dinor-, (17alpha)-', 'NCGC00263565-01', 'AC-20038', 'AS-13029', 'BG164505', 'G0404', 'D04316', 'AB01274782-01', 'AB01274782_02', 'A832668', 'Q408289', 'Q-101426', 'BRD-K97197005-001-03-2', 'Gestodene, European Pharmacopoeia (EP) Reference Standard', '17alpha -Ethynyl-17beta-hydroxy-18-methyl-4,15-estradien-3-one', '17alpha-ethynyl-17beta-hydroxy-18-methyl-4,15-estradien-3-one', '17alpha-ethynyl-17beta-hydroxy-18-methyl-estra-4,15-dien-3-one', '13beta-Ethyl-17beta-hydroxy-18,19-dinorpregna-4,15-dien-20-yn-3-one', 'PREGNA-4,15-DIEN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-18,19-DINOR-, (17.ALPHA.)-', '(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,12-dien-5-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one;Gestodene', 'GESTODENE', 'Gestodene', '60282-87-3']	310.19328	3.6586000000000025	positive	mcedrug	pluskal_fda_drugs_5005_A11_id
VDHAWDNDOKGFTD-MRXNPFEDSA-N	VDHAWDNDOKGFTD	CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12	C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12	Cinacalcet	['Cinacalcet', '226256-56-0', 'AMG 073', 'AMG073', 'AMG-073', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'KRN1493', 'UNII-UAZ6V7728S', 'Cinacalcet (USAN)', 'UAZ6V7728S', 'CHEBI:48390', 'HSDB 7318', 'KRN-1493', 'N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', 'N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'DTXSID8048286', 'N-((1R)-1-(1-Naphthyl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine', 'N-[(1r)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', 'CINACALCET [USAN]', 'N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine', '(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine', 'Cinacalcet [INN]', '[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine', '1-Naphthalenemethanamine, alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-, (alphaR)-', 'CNC', 'NCGC00181002-01', 'cinacalcetum', 'Cinacalcet [USAN:INN:BAN]', '(R)-alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-1-naphthalenemethane amine', 'YP4', 'CINACALCET [MI]', 'CINACALCET [HSDB]', 'CINACALCET [VANDF]', 'CINACALCET [WHO-DD]', 'SCHEMBL71876', 'CINACALCET [EMA EPAR]', 'GTPL3308', 'CHEMBL1201284', 'Cinacalcet See also C441800', 'DTXCID3028261', 'H05BX01', 'AMY13665', 'BCP07181', 'BDBM50416875', 's5191', 'AKOS015909821', 'AC-8974', 'CS-0287', 'DB01012', 'NCGC00181002-02', 'NCGC00181002-03', 'NCGC00181002-05', 'BS-16242', 'HY-70037', 'NS00004927', 'D03504', 'EN300-220098', 'AB01274759-01', 'AB01274759_02', 'Q193978', 'J-520046', '(R)-N-(3-(3-trifluoromethylphenyl)propyl)-1-(1-naphthyl)ethylamine', '1-NAPHTHALENEMETHANAMINE, .ALPHA.-METHYL-N-(3-(3-(TRIFLUOROMETHYL)PHENYL)PROPYL)-, (.ALPHA.R)-', '1025064-29-2', 'Cinacalcet hydrochloride', '364782-34-3', 'Cinacalcet HCl', 'Sensipar', 'Mimpara', 'Regpara', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine hydrochloride', 'AMG073 HCl', 'AMG-073 HCL', 'KRN 1493', 'AMG073 hydrochloride', 'Cinacalcet hydrochloride [USAN]', 'Cinacalcet (hydrochloride)', 'Cinacalcet, HCl', 'AMG 073 HCl', 'UNII-1K860WSG25', 'CNC-HCl', 'DTXSID3046792', 'CHEBI:48391', '1K860WSG25', 'SENSIPAR(TM)', 'DTXCID1026792', 'AMG-073 HCl (Cinacalcet hydrochloride)', '364782-34-3 (HCl)', '[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine hydrochloride', 'N-((1R)-1-(naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine hydrochloride', 'N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride', 'N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride', '1-Naphthalenemethanamine, alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-, (alphaR)-, hydrochloride', 'CINACALCET HYDROCHLORIDE (MART.)', 'CINACALCET HYDROCHLORIDE [MART.]', 'CINACALCET HYDROCHLORIDE (USP-RS)', 'CINACALCET HYDROCHLORIDE [USP-RS]', 'SMR002530058', 'CAS-364782-34-3', 'MFCD08067750', 'N-((1R)-1-(1-naphthyl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine hydrochloride', 'Sensipar (TN)', 'N-[(1R)-1-(Naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride', 'Mimpara (TN)', 'AMG-073 hydrochloride', 'AMG-073.HCl', 'C22H23ClF3N', 'MLS004774045', 'MLS006010213', 'CHEMBL1200776', 'BCPP000409', 'BCP02533', 'NPS-1493', 'Tox21_112654', 'Cinacalcet hydrochloride (JAN/USAN)', 'CINACALCET HYDROCHLORIDE [MI]', 'HY-70037A', 's1260', 'CINACALCET HYDROCHLORIDE [JAN]', 'AKOS005146514', 'AKOS015969126', 'Tox21_112654_1', 'AC-1799', 'AM90312', 'BCP9000286', 'CCG-268579', 'CS-0288', 'GS-4171', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoro-methyl)phenyl)propan-1-amine hydrochloride', 'CINACALCET HYDROCHLORIDE [WHO-DD]', 'NCGC00181002-04', 'alpha-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-1-naphthalenemethanamine, (alphaR)-hydrochloride', 'SW219246-1', 'CINACALCET HYDROCHLORIDE [ORANGE BOOK]', 'D03505', 'EN300-220097', 'J-520045', 'Q27121179', 'Z1741977003', '(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine HCl', '(R)-N-(3-(3-(trifluoromethyl)phenyl)propyl)-1- -(1-napthyl)ethylamine Hydrochloride', '(alphaR)-alpha-Methyl-N-[3-[3-(trifluoromethyl)phenyl)propyl]-1-napthalenemethanamine Hydrochloride', '1-NAPHTHALENEMETHANAMINE, .ALPHA.-METHYL-N-(3-(3-(TRIFLUOROMETHYL)PHENYL)PROPYL)-, (.ALPHA.R)-, HYDROCHLORIDE', '1-Naphthalenemethanamine, a-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-,(aR)-, Hydrochloride', '1-Naphthalenemethanamine, alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, hydrochloride (1:1), (alphaR)-', '1-Naphthalenemethanamine,a-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, hydrochloride, (aR)-', 'N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine  monohydrochloride', 'Cinacalcet', 'Cinacalcet (hydrochloride)', '364782-34-3']	357.170434	5.549450000000005	positive	mcedrug	pluskal_fda_drugs_5005_A11_id
SOYKEARSMXGVTM-UHFFFAOYSA-N	SOYKEARSMXGVTM	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	chlorpheniramine	['chlorpheniramine', 'Chlorphenamine', '132-22-9', 'Chlorophenylpyridamine', 'Teldrin', 'Clorfeniramina', 'Haynon', 'Chloropheniramine', 'Chlor-trimeton', 'Chlorprophenpyridamine', 'Allergican', 'Allergisan', 'Chloropiril', 'Clorfenamina', 'Histadur', 'Polaronil', 'Chlorpheniraminum', 'Chloroprophenpyridamine', 'Chlorphenaminum', 'Phenetron', 'Chloropheniramine-d4', '4-Chloropheniramine', 'Chlorpheniramine polistirex', 'Clofeniramina', 'Chlorphenamin', '1-(p-Chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane', 'HSDB 3032', '3-(p-Chlorophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine', 'gamma-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine', 'gamma-(4-Chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine', '1-(p-Chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpropylamine', '3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine', '3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine', 'Clorfenamina [INN-Spanish]', 'EINECS 205-054-0', 'Chlorphenaminum [INN-Latin]', 'UNII-3U6IO1965U', '2-Pyridinepropanamine, gamma-(4-chlorophenyl)-N,N-dimethyl-', 'Chlo-amine', 'Chlorphenamine [INN]', 'CHEBI:52010', '3U6IO1965U', 'CHEMBL505', 'Dexchlorpheniramine free base', '2-(p-Chloro-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine', 'Cloropiril', 'DTXSID0022804', '783AHI015X', '25523-97-1 (free base)', 'Chlorphenamine (INN)', '3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine', 'Hayon', 'Aller-Chlor', 'CHLORPHENIRAMINE COMPONENT OF TUZISTRA', 'TUZISTRA COMPONENET OF CHLORPHENIRAMINE', 'Clorfenamina (INN-Spanish)', 'Chlorphenaminum (INN-Latin)', 'Chloropheniramine maleate', '2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine', 'Telachlor', 'Clorfeniramina [Italian]', 'Chlorphenamine [INN:BAN]', 'PiriIton', 'Chlor-Pro', '[3H]Chlorphenamine', 'Clofeniramina (TN)', '[3H]Chlorpheniramine', 'chlorpheniaramine maleate', 'S-(+)-Chlorpheniramine', 'Prestwick0_000117', 'Prestwick1_000117', 'Prestwick2_000117', 'Prestwick3_000117', 'NCGC00015227-04', '5-HT,N-ACETYL', 'SCHEMBL4219', 'Lopac0_000261', 'Oprea1_779072', 'BSPBio_000134', 'CHLORPHENIRAMINE [MI]', 'DivK1c_000596', 'SPBio_002073', 'CHLORPHENIRAMINE [HSDB]', 'BPBio1_000148', 'DTXCID402804', 'GTPL6976', 'CHLORPHENAMINE [WHO-DD]', 'CHLORPHENIRAMINE [VANDF]', 'BDBM35938', 'KBio1_000596', 'R06AB04', 'Chlorpheniramine-d6see c424303', 'NINDS_000596', 'HMS2090M21', 'HMS3428J07', 'Chlorpheniramine polistirex [USAN]', '2-Pyridinepropanamine, .gamma.-(4-chlorophenyl)-N,N-dimethyl-', 'HY-B0286', 'AKOS001650136', 'AKOS022060794', 'CCG-108982', 'DB01114', 'SB19135', 'SDCCGSBI-0050249.P002', 'IDI1_000596', 'NCGC00015227-03', 'NCGC00015227-05', 'NCGC00015227-06', 'NCGC00015227-09', 'NCGC00015227-19', 'NCGC00162108-01', 'NCGC00162108-02', 'CS-0009285', 'NS00010179', 'C06905', 'D07398', 'EN300-708772', 'L000003', 'Q420133', 'W-108317', 'BRD-A04553218-050-03-0', 'BRD-A04553218-050-08-9', '[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine', '.gamma.-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine', '2-(P-CHLORO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)BENZYL)PYRIDINE', 'N-[3-(4-Chlorophenyl)-3-(2-pyridinyl)propyl]-N,N-dimethylamine #', 'n.-Propanamine, 3-(4-chlorophenyl)-3-(2-pyridyl)-N,N-dimethyl-', '2-Pyridinepropanamine, .gamma.-(4-chlorophenyl)-N,N-dimethyl-, (S)-', 'Pyridine, 2-[p-chloro-.alpha.-[2-(dimethylamino)ethyl]benzyl]-, (S)-(+)-', 'Chlorpheniramine (maleate)', '113-92-8', 'chlorpheniramine', 'Chlorpheniramine (maleate)', '113-92-8']	274.123676	3.7091800000000026	positive	mcedrug	pluskal_fda_drugs_5005_A11_id
GKIRPKYJQBWNGO-OCEACIFDSA-N	GKIRPKYJQBWNGO	CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1	CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1	Enclomiphene	['Enclomiphene', 'clomiphene', 'Clomifene', 'trans-Clomiphene', 'Enclomifene', '15690-57-0', 'trans-Clomifene', 'Enclomiphene [USAN]', 'ISOMER B', 'RMI 16,289', 'Cisclomiphene', 'Enclomifene [INN]', 'Clomiphene trans-form', 'ISOMER-B', 'R6D2UI4FLS', 'Clomifeno', '(E)-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine', 'Rmi-16,289', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine', 'ICI-46476', 'RMI-16289', 'Enclomiphene (USAN)', 'Transclomifenum', '911-45-5', 'Ethanamine, 2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethyl-, (E)-', 'Ethanamine, 2-[4-[(1E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethyl-', 'Chlomaphene', 'Chloramifene', 'Clomifen', 'Enclomifeno', 'Enclomifenum', 'Enclomifenum [INN-Latin]', 'Enclomifeno [INN-Spanish]', 'UNII-R6D2UI4FLS', 'ICI 46476', 'Clomifene (TN)', 'Clomifene (INN)', 'NCGC00179503-02', '53Q', 'trans-2-(p-(2-Chloro-1,2-diphenylvinyl)phenoxy)triethylamine', 'Prestwick2_000397', 'Prestwick3_000397', 'CHEMBL954', 'trans-2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine', 'BSPBio_000613', 'MLS001304092', 'MLS006011852', 'BIDD:ER0223', 'BIDD:GT0216', 'ENCLOMIPHENE [WHO-DD]', '{2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine', '2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine', '2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine', 'BPBio1_000675', 'GTPL7619', 'BDBM55354', 'cid_1548953', 'cid_6420009', 'DTXSID201318048', 'HMS2090O17', 'HMS2232E06', 'CLOMIPHENE TRANS-FORM [MI]', 'Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-, (E)-', 'AKOS005459442', 'DB06735', 'ETHANAMINE, 2-[4-[(1E)-2-CHLORO-1,2-DIPHENYLETHENYL]PHENOXY]-N,N-DIETHYL', 'NCGC00179503-01', 'NCGC00179503-12', 'SMR000718756', 'SMR004703502', 'HY-118861', 'CS-0069846', 'NS00121637', 'C06917', 'D07726', 'D08910', 'BRD-K04218075-048-03-4', '1-(p-.beta.-Diethylaminoethoxyphenyl)-1,2-diphenyl-2-chloroethylene', '1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene; clomiphene', '2-[4-[(E)-2-chloro-1,2-di(phenyl)ethenyl]phenoxy]-N,N-diethylethanamine', '2-[4-[(E)-2-chloro-1,2-diphenyl-vinyl]phenoxy]-N,N-diethyl-ethanamine', '2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine', 'Enclomiphene citrate', 'trans-Clomiphene citrate', '7599-79-3', 'CLOMIPHENE CITRATE', 'trans-Clomifene citrate', 'Androxal', 'Clomiphene (citrate)', 'Enclomid', '(E)-Clomiphene citrate', 'Enclomiphene citrate [USAN]', 'Clomiphene b citrate', '50-41-9', 'Clomid', '7599-79-3 (citrate)', 'J303A6U9Y6', 'Enclomiphene citrate (USAN)', '(E)-2-(4-(2-chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate', 'SR-01000736753', 'UNII-J303A6U9Y6', 'Serophene (TN)', 'Androxal (TN)', '2-(4-(2-Chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'Prestwick_757', 'Clomid (TN)', 'Clomiphene citrate (USP)', 'Clomifene citrate (JP17)', 'MLS002548893', 'SCHEMBL220459', 'CHEMBL1200667', 'DTXSID80226887', 'PYTMYKVIJXPNBD-BTKVJIOYSA-N', 'HMS1569O15', 'HMS2096O15', 'HMS2230I16', 'HMS3713O15', 'EX-A2939', 'HY-B0463', 'ENCLOMIPHENE CITRATE [WHO-DD]', 'AKOS027323718', 'Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-, citrate, (E)-', 'CCG-220397', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'AS-13733', 'Clomiphene citrate salt, analytical standard', 'D00962', 'D10876', 'A828113', 'Q-200877', 'SR-01000736753-4', 'SR-01000736753-8', 'Q27281081', 'Clomifene citrate, European Pharmacopoeia (EP) Reference Standard', 'Clomiphene citrate, United States Pharmacopeia (USP) Reference Standard', 'Clomifene citrate for performance test, European Pharmacopoeia (EP) Reference Standard', '2-[4-[(E)-2-chloranyl-1,2-diphenyl-ethenyl]phenoxy]-N,N-diethyl-ethanamine; 2-oxidanylpropane-1,2,3-tricarboxylic acid', '2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'ETHANAMINE, 2-(4-((1E)-2-CHLORO-1,2-DIPHENYLETHENYL)PHENOXY)-N,N-DIETHYL-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', 'Enclomiphene', 'Clomiphene (citrate)', '50-41-9']	405.185942	5.936060000000006	positive	mcedrug	pluskal_fda_drugs_5005_A11_id
OWFJMIVZYSDULZ-PXOLEDIWSA-N	OWFJMIVZYSDULZ	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3C(O)C12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	oxytetracycline	['oxytetracycline', '79-57-2', 'Terramycin', 'Oxyterracine', 'Oxytetracyclin', 'Oxymycin', 'Terrafungine', 'Oxyterracin', 'Oxytetracycline anhydrous', 'Oxitetraciclina', 'Oxitetracyclin', 'Adamycin', 'Biostat', 'Geomycin', 'Ryomycin', 'Oxytetracycline (anhydrous)', 'Oxitetracyclinum', 'Oxytetracyclinum', '5-Hydroxytetracycline', 'Oxyterracyne', 'Solkaciclina', 'Dabicycline', 'Fanterrin', 'Geotilin', 'Imperacin', 'Lenocycline', 'Oksisyklin', 'Proteroxyna', 'Riomitsin', 'Terramitsin', 'Ursocyclin', 'Ursocycline', 'Oxypam', 'Tarocyn', 'Tarosin', 'Teravit', 'Tetran', 'Antibiotic TM 25', 'Oxytetracycline amphoteric', 'Liquamycin LA 200', 'Biostat PA', 'Oxytetracycline [INN]', 'Bisolvomycin', 'Oxysteclin', 'Oxymykoin', 'Vendarcin', 'Ossitetraciclina', 'Pennox 200', 'Oxy-Kesso-tetra', 'Oxytetracycline (Terramycin)', 'Berkmycen', 'Mycoshield TMQTHC 20', 'Dalimycin', 'Oxacycline', 'Unimycin', 'NSC-9169', 'Oxytetracycline calcium', 'Stevacin', 'Macocyn', 'Medamycin', 'Mepatar', 'OTC (antibiotic)', 'Oxytetracycline base', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'MLS000069429', 'NSC 9169', 'SLF0D9077S', 'Tetracycline, 5-hydroxy-', 'CHEBI:27701', 'Oxitetracycline', 'Terramycine', 'Nitox', 'Oxytetracycline (internal use)', 'Stecsolin', 'Oxydon', 'TM 5', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6S,12aS)-', 'Oxytetracid', 'E703', 'NCI-C56473', 'SMR000059000', 'Terramycin im', 'Terramycin Q50', 'Oxytetracycline (dihydrate)', 'Ossitetraciclina [DCIT]', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-', 'Terramycin, Liquamycin', 'Oxytetracyclinum [INN-Latin]', 'Oxitetraciclina [INN-Spanish]', 'Terramicina Oftalmica', '79-57-2 (ANHYDROUS)', 'Geomycin (Streptomyces vimosus)', 'HSDB 3145', 'NSC-757262', 'EINECS 201-212-8', 'LA 200', 'DTXSID1034260', 'BRN 2714587', 'UNII-SLF0D9077S', 'Embryostat', 'Galsenomycin', 'SR-01000003006', 'Hydroxytetracyclinum', '(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'Oxytetracycline,(S)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6beta,12aalpha))-', '5-Hydroxy-Tetracycline', 'Spectrum_001055', 'Opera_ID_661', 'Oxytetracycline dehydrate', 'Oxytetracyclinum dihydras', 'Prestwick0_000307', 'Prestwick1_000307', 'Prestwick2_000307', 'Prestwick3_000307', 'Spectrum2_000988', 'Spectrum3_000536', 'Spectrum4_000466', 'Spectrum5_001148', 'Oxytetracycline(Terramycin)', 'SCHEMBL2899', 'CHEMBL1517', 'OXYTETRACYCLINE [MI]', 'BSPBio_000274', 'BSPBio_002151', 'DOXYCYCLINE IMPURITY E', 'KBioGR_000912', 'KBioSS_001535', '4-14-00-02633 (Beilstein Handbook Reference)', 'DivK1c_000225', 'SCHEMBL560497', 'SPBio_001055', 'SPBio_002493', 'BPBio1_000302', 'CHEMBL461529', 'CHEMBL1401333', 'CHEMBL4280957', 'DTXCID9014260', 'NSC9169 (HCL)', 'OXYTETRACYCLINE [WHO-DD]', 'SCHEMBL13169109', 'SCHEMBL13782651', 'SCHEMBL26627996', 'GTPL10919', 'KBio1_000225', 'KBio2_001535', 'KBio2_004103', 'KBio2_006671', 'KBio3_001651', '6153-64-6 (di-hydrate)', 'NINDS_000225', 'BDBM241973', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.beta.,12a.alpha.))-', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', 'HY-B0275', '2058-46-0 (mono-hydrochloride)', 'Tox21_302380', 'LMPK07000005', 'MFCD00003700', 's1773', 'AKOS015951277', 'AKOS015961254', 'CCG-269334', 'DB00595', 'CAS-79-57-2', 'IDI1_000225', 'NCGC00091268-04', 'NCGC00091268-05', 'NCGC00091268-06', 'NCGC00091268-07', 'NCGC00091268-08', 'NCGC00091268-09', 'NCGC00091268-10', 'NCGC00091268-11', 'NCGC00091268-12', 'NCGC00188956-01', 'NCGC00255168-01', 'AC-12777', 'AC-13466', 'PD132319', '7179-50-2 (calcium (1:1) salt)', 'OXYTETRACYCLINE (ANHYDROUS) [HSDB]', 'SBI-0051473.P003', 'NS00000179', 'SW196796-3', '15251-48-6', '3,5,6,10,12,12a-hexahydroxy-6-methyl-', 'C06624', 'E75911', 'Oxytetra Selective Supplement, for microbiology', 'Oxytetracycline 1000 microg/mL in Acetonitrile', 'AB00053514_04', 'AB00053514_05', 'AB01274728-01', 'AB01274728_02', '6153-65-7 (di-hydrochloride salt, di-hydrate)', 'A839720', 'Q411646', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-', 'DOXYCYCLINE HYCLATE IMPURITY E [EP IMPURITY]', 'SR-01000003006-5', 'Q63393012', 'DOXYCYCLINE MONOHYDRATE IMPURITY E [EP IMPURITY]', 'Z1515385075', '1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene', 'Oxytetracycline, British Pharmacopoeia (BP) Reference Standard', 'Oxytetracycline, European Pharmacopoeia (EP) Reference Standard', '(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '(4S,4AR,5S,5AR,6S,12AS)-4-(DIMETHYLAMINO)-3,5,6,10,12,12AHEXAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '2Z,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione', 'oxytetracycline', 'Oxytetracycline', '79-57-2']	460.14818	-1.9720299999999973	both	mcedrug	pluskal_fda_drugs_5005_A12_id
XFCLJVABOIYOMF-QPLCGJKRSA-N	XFCLJVABOIYOMF	CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1	CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1	toremifene	"['toremifene', '89778-26-7', 'Farestone', 'Z-Toremifene', 'Toremifeno', 'Toremifenum', 'Chlortamoxifen', 'Toremifenum [Latin]', 'GTx 006', 'Toremiphene', 'GTx-006', 'UNII-7NFE54O27T', 'Toremifene (INN)', '7NFE54O27T', 'CCRIS 8745', 'CHEBI:9635', 'J33.157K', '(Z)-2-(4-(4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine', 'Ethanamine, 2-(4-((1Z)-4-chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-', '2-(para-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine (IUPAC)', 'DTXSID3023689', 'Toremifeno [Spanish]', '89778-26-7 (free base)', '2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine', 'Toremifenum (Latin)', 'TOREMIFENE [INN]', 'Toremifene Base', 'TOREMIFENE (IARC)', 'TOREMIFENE [IARC]', 'Toremifene [INN:BAN]', '2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine', 'Ethanamine, 2-(4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-', '89778-29-0', 'Estrimex', '(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine', '2-(4-((1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', '{2-[4-(4-Chloro-1,2-diphenyl-but-1-enyl)-phenoxy]-ethyl}-dimethyl-amine', 'TOREMIFENE [MI]', 'TOREMIFENE [VANDF]', 'SCHEMBL7465', 'CHEMBL1655', 'TOREMIFENE [WHO-DD]', 'BIDD:PXR0202', 'BIDD:ER0222', 'BIDD:GT0211', 'TOREMIFENE [EMA EPAR]', 'DTXCID503689', 'GTPL4325', 'BDBM58492', 'cid_3005572', 'HY-B0005A', 'L02BA02', 'XFCLJVABOIYOMF-QPLCGJKRSA-N', 'HMS2090B22', 'HMS3714P06', 'DL-519', 'MFCD00801070', 'AKOS005559276', 'AC-1751', 'CCG-220952', 'CS-1268', 'DB00539', '2-({4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenyl}oxy)-N,N-dimethylethanamine', '2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine', 'MRF-0000351', 'NCGC00160530-02', 'NCGC00160530-13', 'SBI-0206902.P001', 'NS00002900', 'C08166', 'D08620', 'AB00698360-07', 'AB00698360-09', 'AB00698360-10', 'AB00698360_11', 'AB00698360_12', 'A843306', 'EN300-22411559', 'Q3993743', 'SR-01000763502-5', 'BRD-K51350053-048-06-6', '(Z)-4-Chloro-1,2-diphenyl-1(4-(2-(N,N-dimethylamino)ethoxy)phenyl)-1-butene', '2-[4-[(Z)-4-chloro-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine', '2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethyl-dimethyl-amine;citric acid', '2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethan-1-amine', 'ETHANAMINE, 2-(4-((1Z)-4-CHLORO-1,2-DIPHENYL-1-BUTEN-1-YL)PHENOXY)-N,N-DIMETHYL-', '2-[4-[(Z)-4-chloranyl-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine;2-oxidanylpropane-1,2,3-tricarboxylic acid', '275360-73-1', 'T0R', 'TOREMIFENE CITRATE', '89778-27-8', 'Fareston', 'FC 1157a', 'Toremifene citrate [USAN]', 'Toremifene (Citrate)', 'NK 622', 'CCRIS 6719', 'NSC 613680', 'FC-1157a', 'NSC-613680', 'DTXSID2021367', 'UNII-2498Y783QT', '89778-27-8 (citrate)', 'NSC613680', '2498Y783QT', 'DTXCID301367', 'Citrate, Toremifene', '(Z)-4-Chloro-1,2-diphenyl-1-(4-(2-(N,N-dimethylamino)ethoxy)phenyl)-1-butene citrate (1:1)', '2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)', 'Ethanamine, 2-(4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', '(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', '(Z)-2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate', 'TOREMIFENE CITRATE (MART.)', 'TOREMIFENE CITRATE [MART.]', '2-[p-[(Z)-4-Chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethylethylamine citrate (1:1)', '2-({4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenyl}oxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate (salt)', 'CAS-89778-27-8', 'Toremifene Citrate (1:1)', 'CPD000469213', 'SCHEMBL4564', 'MLS001306432', 'MLS006011608', 'CHEBI:9636', 'TOREMIFENE CITRATE [MI]', 'CHEMBL1200675', 'Toremifene citrate (JAN/USAN)', 'TOREMIFENE CITRATE [JAN]', 'IWEQQRMGNVVKQW-OQKDUQJOSA-N', 'HMS2052C03', 'HMS2230P09', 'HMS3264L11', 'Pharmakon1600-01505682', 'TOREMIFENE CITRATE [VANDF]', 'HY-B0005', 'TOREMIFENE CITRATE [WHO-DD]', 'Tox21_111877', 'Tox21_301740', 'MFCD01729016', 'NSC759190', 's1776', 'AKOS015888270', 'AC-1985', 'CCG-101072', 'CS-1272', 'KS-5242', 'NC00322', 'NSC-759190', '2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine; citric acid', 'TOREMIFENE CITRATE [ORANGE BOOK]', 'NCGC00255310-01', 'Toremifene Citrate (Fareston, Acapodene)', '2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid', 'SMR004703372', 'Toremifene citrate salt, >=98% (HPLC)', '""Toremifene Citrate (Fareston, Acapodene)""', 'SW197702-3', 'T2832', 'D00967', 'A843307', 'SR-01000763502-3', 'Q27253831', '2-[p-[(Z)-4-chloro-1,N- dimethylethylamine citrate (1:1)', '(Z)-2-[4-(4-Chloro-1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine Citrate', '(Z)-2-[4-(4-chloro-1,N- dimethylethanamine, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', '(Z)-4-Chloro-1-(4-dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene Citrate', '2-(4-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine  monocitrate', '2-(p-((Z)-4-chloro-1,2-diphenyl-1-butenyl)-phenoxy)-N,N-dimethylethylamine citrate (1:1)', '(Z)-2-(4-(4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine 2-Hydroxy-1,2,3-propanetricarboxylate (1:1)', '(Z)-2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', '(Z)-2-(4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate', '2-[4-[(Z)-4-chloranyl-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine; 2-oxidanylpropane-1,2,3-tricarboxylic acid', 'toremifene', 'Toremifene (citrate)', '89778-27-8']"	405.185942	5.588460000000006	positive	mcedrug	pluskal_fda_drugs_5005_A12_id
ZKMNUMMKYBVTFN-HNNXBMFYSA-N	ZKMNUMMKYBVTFN	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Ropivacaine	"['Ropivacaine', '84057-95-4', '(S)-Ropivacaine', 'Ropivacainum', 'Ropivacaina', 'Naropin', 'Ropivacaine [INN]', 'Ropivicaine', 'Noropine', 'Narop', 'Ropivacaina [Spanish]', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacainum [INN-Latin]', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacaina [INN-Spanish]', 'Ropivacaine base', 'UNII-7IO5LYA57N', '7IO5LYA57N', 'CHEBI:8890', 'TLC590', ""(-)-1-Propyl-2',6'-pipecoloxylidide"", 'TLC-590', ""1-propyl-2',6'-pipecoloxylidide"", '(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide', 'L-N-n-propylpipecolic acid-2,6-xylidide', 'LEA 103', ""(S)-(-)-1-propyl-2',6'-pipecoloxylidide"", 'DTXSID4040187', '(2S)-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine (INN)', 'MFCD00864425', ""(-)-1-Propyl-2',6'-dimethyl-2-piperidylcarboxyanilid"", 'LEA-103', 'S-Ropivacaine', 'Ropivacainum (INN-Latin)', 'Ropivacaina (INN-Spanish)', 'ROPIVACAINE (USP-RS)', 'ROPIVACAINE [USP-RS]', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE"", ""(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", 'LEA-103 HCl', '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE', 'Naropin (TN)', 'NCGC00164597-01', 'Ropivacaine [INN:BAN]', 'CHEBI:60802', 'N-n-propylpipecolic acid-2,6-xylidide', ""1 Propyl 2',6' pipecoloxylidide"", 'AL-381', 'ROPIVACAINE [MI]', ""1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2S)-', 'ROPIVACAINE [VANDF]', 'SCHEMBL33292', 'ROPIVACAINE [WHO-DD]', 'BIDD:GT0203', 'Narop; Noropine; LEA-103', 'GTPL7602', 'CHEMBL1077896', 'DTXCID2020187', 'N01BB09', 'ZKMNUMMKYBVTFN-HNNXBMFYSA-N', 'HY-B0563', 's5504', 'AKOS017343283', 'CCG-267197', 'DB00296', 'AS-35173', 'CS-0009514', 'NS00001426', 'R0251', 'C07532', 'D08490', 'AB00698466-07', 'AB00698466_10', 'EN300-7436767', 'A840710', 'Q279504', 'Q-201677', 'Z2235811359', '(s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine (hydrochloride monohydrate)', '132112-35-7', 'Ropivacaine', 'Ropivacaine (hydrochloride monohydrate)', '132112-35-7']"	274.204513	3.0164100000000014	positive	mcedrug	pluskal_fda_drugs_5005_A12_id
WVAKABMNNSMCDK-UHFFFAOYSA-N	WVAKABMNNSMCDK	NC(=O)NS(=O)(=O)c1ccc(N)cc1	NC(=O)NS(=O)(=O)c1ccc(N)cc1	Sulfacarbamide	['Sulfacarbamide', '547-44-4', 'SULFANILYLUREA', 'Sulfaurea', 'Urosulfan', '4-Amino-N-carbamoylbenzenesulfonamide', 'Sulphaurea', 'Euvernil', 'Uractyl', 'Uramid', 'Urenil', 'Sulfanilcarbamid', 'Sulfanyluree', 'Urosulfane', 'Sulfanylharnstoff', '4-Sulfacarbamide', '1-(4-Aminobenzenesulfonyl)urea', 'N-Sulfanilcarbamide', 'p-Aminobenzenesulfonylurea', '(4-aminophenyl)sulfonylurea', 'Urea, sulfanilyl-', 'Benzenesulfonamide, 4-amino-N-(aminocarbonyl)-', 'N-sulfanilylcarbamide', '(4-aminobenzenesulfonyl)urea', '4-Amino-N-(aminocarbonyl)benzenesulfonamide', '1-Sulfanilylurea', 'Sulfanilamide, N(sup1)-carbamoyl-', 'A 435', 'NSC 78438', 'NSC-78438', 'W6CD25Z4QR', 'DTXSID1046425', 'Sulfanilcarbamide', 'NSC78438', 'NCGC00164541-01', 'Solfacarbamide', 'Sulfacarbamidum', 'Urosulphanum', 'K 7617', 'Sulfaurea (VAN)', 'N-[(4-Aminophenyl)sulphonyl]urea (Sulphacarbamide)', 'Benzenesulfonamide, 4-amino-N-(aminocarbonyl)- (9CI)', 'DTXCID9026425', 'Solfacarbamide [DCIT]', 'Sulfacarbamida', 'Sulfacarbamidum [INN-Latin]', 'CAS-547-44-4', 'Sulfacarbamida [INN-Spanish]', 'A 435 (VAN)', 'EINECS 208-922-7', 'UNII-W6CD25Z4QR', 'BRN 2118358', 'Sulfacarbamid', 'Sulfacarbamide [INN:BAN:DCF]', 'Sulfacarbamide-d4', 'SULFANILYLUREA [MI]', 'TimTec1_001606', 'SULFACARBAMIDE [INN]', 'Oprea1_259031', 'Oprea1_401262', 'Sulfanilamide, N1-carbamoyl-', 'SCHEMBL154846', 'SULFACARBAMIDE [MART.]', 'CHEMBL139877', 'SULFACARBAMIDE [WHO-DD]', 'CHEBI:134891', 'WVAKABMNNSMCDK-UHFFFAOYSA-N', 'HMS3264E15', 'Pharmakon1600-01506107', 'HY-B1236', 'Tox21_112170', 'MFCD00025437', 'NSC760438', 'AKOS001590379', 'Tox21_112170_1', 'CCG-103786', 'CS-4882', 'NSC-760438', '4-DIISOBUTYLSULFAMOYL-BENZOICACID', 'NCGC00164541-02', 'NCGC00164541-03', 'AS-56531', '4-Amino-N-(aminocarbonyl)-benzenesulfonamide', 'AM20210051', 'FT-0600476', 'NS00003116', 'Benzenesulfonamide,4-amino-N-(aminocarbonyl)-', 'D82075', 'EN300-114388', 'AB01563222_01', '1-amino-4-{[(aminocarbonyl)amino]sulfonyl}benzene', 'A830354', 'SR-01000944240', 'SR-01000944240-1', '1-Amino-4-([(aminocarbonyl)amino]sulfonyl)benzene #', 'Q27292394', 'Z276118944', 'N-[(4-Aminophenyl)sulphonyl]urea; Sulfaguanidine Imp. B (EP); Sulphacarbamide; Sulfaguanidine Impurity B', 'Sulfacarbamide', 'Sulfacarbamide', '547-44-4']	215.036462	-0.8628199999999993	negative	mcedrug	pluskal_fda_drugs_5005_A12_id
XIQVNETUBQGFHX-UHFFFAOYSA-N	XIQVNETUBQGFHX	CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	oxybutynin	['oxybutynin', '5633-20-5', 'Ditropan', 'Oxytrol', 'Oxibutyninum', 'kentera', 'Oxybutynine', 'Oxybutyninum', 'Oxibutinina', 'Oxybutinin', 'Cystrin', 'Oxybutynine [INN-French]', 'Oxybutyninum [INN-Latin]', 'Anturol', 'Oxibutinina [INN-Spanish]', '4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'Oxytrol for Women', 'Oxybutynin transdermal', 'CCRIS 1923', 'HSDB 3270', '4-Diethylamino-2-butinyl alpha-cyclohexylmandelat', 'Oxybutynin transdermal patch', '4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate', 'UNII-K9P6MC7092', 'CHEBI:7856', 'Oxybutynin (Ditropan)', '4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'K9P6MC7092', '4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester', 'CHEMBL1231', 'Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester', 'DTXSID0023406', '5633-20-5 (free)', 'MFCD00865252', 'Oxybutynin Base', 'Oxybutynine (INN-French)', 'Oxybutyninum (INN-Latin)', 'Oxibutinina (INN-Spanish)', 'OXYBUTYNIN (MART.)', 'OXYBUTYNIN [MART.]', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate', 'rac-4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate', 'transdermal patch', '(R)-4-(Diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'Lyrinel XL', 'Oxybutynin [USAN:INN:BAN]', 'oxybutynin topical gel', 'Oxybutinyn', '(RS)-oxybutynin', 'Anturol (TN)', 'Oxytrol (TN)', '4-(diethylamino)-2-butynyl-alpha-phenylcyclohexaneglycolate', 'OXYBUTYNIN [MI]', 'OXYBUTYNIN [INN]', 'Oxybutynin (USAN/INN)', 'Prestwick0_000287', 'Prestwick1_000287', 'Prestwick2_000287', 'Prestwick3_000287', 'GELNIQUE 3%', 'OXYBUTYNIN [HSDB]', 'OXYBUTYNIN [USAN]', '4-(diethylamino)-2-butynyl-alpha-cyclohexyl-alpha-hydroxybenzeneacetate', 'OXYBUTYNIN [VANDF]', 'SCHEMBL2992', 'OXYBUTYNIN [WHO-DD]', 'Lopac0_000923', 'BSPBio_000194', 'GTPL359', 'MLS006010052', 'OXYBUTYNIN [EMA EPAR]', 'SPBio_002413', 'BPBio1_000214', 'DTXCID503406', 'OXYBUTYNIN [ORANGE BOOK]', 'G04BD04', 'OXYBUTYNIN, Oxybutynin chloride', 'CHEBI:144551', 'HMS3884K08', 'BCP12179', 'HY-B0267', 'AB7701', 'BDBM50165019', 's1754', 'AKOS015896242', 'Cyclohexaneglycolic acid, .alpha.-phenyl-, 4-(diethylamino)-2-butynyl ester', 'AC-2153', 'CCG-205005', 'DB01062', 'KS-5221', 'SDCCGSBI-0050898.P003', 'MRF-0000601', 'NCGC00015767-03', 'NCGC00015767-04', 'NCGC00015767-06', 'NCGC00015767-07', 'NCGC00015767-09', 'NCGC00015767-10', 'NCGC00015767-21', 'NCGC00089795-02', 'SMR001550466', 'SBI-0050898.P002', 'NS00010348', 'SW196787-3', 'C07360', 'D00465', 'EN300-6478839', 'A831004', 'L000923', 'Q1060922', 'BRD-A65013509-003-03-8', 'BRD-A65013509-003-13-7', 'Z2588038990', '4-(Diethylamino)-2-butynyl .alpha.-phenylcyclohexaneglycolate', '4-(Diethylamino)-2-butynyl cyclohexyl(hydroxy)phenylacetate #', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)(phenyl)acetate', '4-diethylaminobut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', '(R)-4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', '(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid 4-(diethylamino)but-2-ynyl ester', 'alpha-cyclohexyl-alpha-hydroxybenzeneacetic acid 4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, a-cyclohexyl-a-hydroxy-,4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butyn-1-yl ester', '119579-36-1', 'Oxybutynin (chloride)', '1508-65-2', 'oxybutynin', 'Oxybutynin (chloride)', '1508-65-2']	357.230394	3.288190000000002	positive	mcedrug	pluskal_fda_drugs_5005_A12_id
XUKUURHRXDUEBC-KAYWLYCHSA-N	XUKUURHRXDUEBC	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O	atorvastatin	['atorvastatin', '134523-00-5', 'Tozalip', 'Xavator', 'Cardyl', 'Lipitor', 'ATORVASTATIN CALCIUM', 'Torvast', 'atorvastatina', 'atorvastatine', 'Atofast', 'Atorcor', 'Atorlip', 'Lipilou', 'Lipinon', 'Atorin', 'Ator', '110862-48-1', 'atorvastatinum', 'CCRIS 7159', '(3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', 'HSDB 7039', 'rel-Atorvastatin', 'UNII-A0JWA85V8F', 'A0JWA85V8F', 'Atorvastatin (INN)', 'DTXSID8029868', 'CHEBI:39548', 'CI 981', 'CI-981', 'Lipitor (TN)', '(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid', 'CHEMBL1487', 'DTXCID509868', '(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R-(R*,R*))-', 'ATORVASTATIN [INN]', '134523-03-8', 'Atorvastatin [INN:BAN]', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (betaR,deltaR)-', '7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID', 'Atorvastatin calcium salt', 'atrovastin', 'Lipitor(TM)', '(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid', '(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID', 'Sortis (TN)', 'MFCD00899261', 'NCGC00159458-03', '(3R,5R)-7-(3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '7-(2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL)-3,5-DIHYDROXY-HEPTANOIC ACID', 'Atorvastatin & Primycin', 'ATORVASTATIN [MI]', 'ATORVASTATIN [HSDB]', 'SCHEMBL3831', 'ATORVASTATIN [VANDF]', 'ATORVASTATIN [WHO-DD]', 'BIDD:GT0336', 'Atorvastatin (Relative Stereo)', 'GTPL2949', 'BDBM22164', 'C10AA05', 'DTXSID60274003', 'XUKUURHRXDUEBC-KAYWLYCHSA-N', 'HMS3715L05', 'HMS3886C20', 'Lipilou; Tozalip; Torvast; Cardyl', '(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', 'HY-B0589', 'Tox21_302417', 's5715', 'AKOS000281127', 'AC-9386', 'CCG-221172', 'DB01076', 'MRF-0000761', 'NCGC00159458-02', 'NCGC00159458-20', 'NCGC00255181-01', 'AS-35260', 'CAS-134523-00-5', 'NS00009054', 'C06834', 'D07474', 'A802259', 'A806791', 'A806793', 'EN300-18527331', 'Q668093', 'SR-01000872702', 'SR-01000872702-1', 'BRD-K69726342-001-02-6', 'Atorvastatin is known as an HMG-CoA reductase inhibitor.', '(.BETA.R,.DELTA.R)-2-(P-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-ISOPROPYL-3-PHENYL-4-(PHENYLCARBAMOYL)PYRROLE-1-HEPTANOIC ACID', '(3R,5R)-7-[2-(4-FLUOROPHENYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-5-PROPAN-2-YL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID', '(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid', '(3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(betaR,deltaR)-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic Acid', '(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-pyrrole-1-heptanoic Acid', '1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, (R-(R*,R*))-', 'sodium 7-[5-(4-fluorophenyl)-2-isopropyl-4-phenyl-3-(phenylcarbamoyl)-2,3-dihydropyrrol-1-yl]-3,5-dihydroxy-heptanoate', 'atorvastatin', 'Atorvastatin', '134523-00-5']	558.253	5.063530000000006	both	mcedrug	pluskal_fda_drugs_5005_A12_id
IMSSROKUHAOUJS-MJCUULBUSA-N	IMSSROKUHAOUJS	C#CC1(O)CCC2C3CCc4c(ccc(OC)c4)C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(OC)c4)[C@H]3CC[C@@]21C	mestranol	['mestranol', '72-33-3', 'Menophase', 'Norquen', 'Devocin', 'Ovastol', 'EE3ME', 'Ethynylestradiol 3-methyl ether', 'Mestranolum', '3-Methoxyethynylestradiol', 'EE(sub3)ME', 'Ethynylestradiol methyl ether', '3-Methylethynylestradiol', '3-O-Methylethynylestradiol', 'Compound 33355', 'Inostral', '3-Methylethynyloestradiol', '3-Methoxyethynyloestradiol', '3-Methoxy-17alpha-ethynylestradiol', 'SC 4725', 'EE3-ME', '17-Ethynyloestradiol 3-methyl ether', 'component of Norinyl', 'EEI3ME', 'component of Ortho-Novum', '(8R,9S,13S,14S,17R)-17-Ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol', 'EE-3ME', 'Ethinylestradiol 3-methyl ether', 'Ethinyloestradiol 3-methyl ether', 'Ethynyloestradiol 3-methyl ether', 'MLS000028595', 'B2V233XGE7', 'CHEBI:6784', 'DTXSID0020814', '17-Ethynylestradiol 3-methyl ether', 'component of Ovulen', 'component of Norquen', 'delta-MVE', '17alpha-Ethynylestradiol 3-methyl ether', 'NSC-84032', 'Inostral (steroid)', 'Mestranolo [DCIT]', 'NCGC00093347-02', 'Mestranolo', 'SMR000059128', '(17beta)-17-ethynyl-3-(methyloxy)estra-1,3,5(10)-trien-17-ol', 'Mestranolum [INN-Latin]', '(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol', 'DTXCID20814', 'Caswell No. 547A', '.delta.-MVE', '17alpha-Ethinyl estradiol 3-methyl ether', '3-Methoxy-17alpha-ethinylestradiol', '3-Methoxy-17alpha-ethinyloestradiol', '3-Methoxy-17alpha-ethynyloestradiol', '3-Methoxy-17-alpha-ethinylestradiol', '3-Methoxy-17-alpha-ethynylestradiol', '17alpha-Ethynylestradiol methyl ether', '3-Methoxy-17-alpha-ethinyloestradiol', '3-Methoxy-17-alpha-ethynyloestradiol', 'CCRIS 377', '17-alpha-Ethynyloestradiol methyl ether', '17alpha-Ethinylestradiol 3-methyl ether', '8027 C. B.', '17alpha-Ethynyloestradiol 3-methyl ether', '3-Methoxy-17-ethynyloestradiol-17-beta', 'Mestranol [Steroidal oestrogens]', '17alpha-Ethinyl oestradiol 3-methyl ether', 'HSDB 3588', '17-alpha-Ethinyl estradiol 3-methyl ether', '17-alpha-Ethinyl oestradiol 3-methyl ether', 'EINECS 200-777-8', 'NSC 84032', 'EPA Pesticide Chemical Code 115401', '17beta-Estradiol, 17-ethynyl-, 3-(methyl ether)', 'BRN 2625905', 'UNII-B2V233XGE7', 'NSC84032', '17-Ethynyl-3-methoxy-1,3,5(10)-oestratien-17-beta-ol', 'AI3-51798', '3-Methoxy-17alpha-ethynyl-1,3,5(10)-estratrien-17beta-ol', '19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17.alpha.)-', '3-Methoxy-17alpha-ethynyl-1,3,5(10)-oestratrien-17beta-ol', '17-alpha-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17-beta-ol', '3-Methoxy-17-alpha-ethynyl-1,3,5(10)-estratrien-17-beta-ol', '3-Methoxy-17-alpha-ethynyl-1,3,5(10)-oestratrien-17-beta-ol', 'CAS-72-33-3', '3-Methoxy-17-alpha-19-norpregna-1,3,5(10)-trien-20-yn-17-ol', '3-Methoxy-19-nor-17-alpha-pregna-1,3,5(10)-trien-20-yn-17-ol', '3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yn-17-ol', '19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17alpha)-', 'Prestwick_966', 'Mestranol, 99%', 'Mestranol [USAN:USP:INN:BAN:JAN]', 'Estra-1,3,5(10)-trien-17beta-ol, 17-ethynyl-3-methoxy-', 'MESTRANOL [INN]', 'MESTRANOL [JAN]', 'Opera_ID_872', 'MESTRANOL [MI]', 'MESTRANOL [HSDB]', 'MESTRANOL [USAN]', '17alpha-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-', 'Estra-1,3,5(10)-trien-17-beta-ol, 17-alpha-ethynyl-3-methoxy-', 'Prestwick0_000846', 'Prestwick1_000846', 'Prestwick2_000846', 'Prestwick3_000846', 'MESTRANOL [VANDF]', '(+)-17-alpha-Ethynyl-17-beta-hydroxy-3-methoxy-1,3,5(10)-estratriene', '(17-alpha)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol', '17-ethynyl-3-methoxyestra-1(10),2,4-trien-17-ol', 'EE3 ME', 'MESTRANOL [MART.]', '(+)-17-alpha-Ethynyl-17-beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene', '17-alpha-Ethynyl-3-methoxy-17-beta-hydroxy-delta-1,3,5(10)-estratriene', '17-alpha-Ethynyl-3-methoxy-17-beta-hydroxy-delta-1,3,5(10)-oestratriene', '3,17-beta-Dihydroxy-17-alpha-ethynyl-1,3,5(10)-estratriene-3-methyl ether', 'MESTRANOL [USP-RS]', 'MESTRANOL [WHO-DD]', 'SCHEMBL41391', 'BSPBio_000831', 'MLS001077321', 'MLS001424224', 'BIDD:ER0199', 'SPBio_002752', 'Mestranol (JP17/USP/INN)', 'BPBio1_000915', 'ethynylestradiol-3-methyl ether', 'GTPL7087', 'MESTRANOL [ORANGE BOOK]', '17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol', 'CHEMBL1201151', 'MESTRANOL [EP MONOGRAPH]', 'ENOVID COMPONENT MESTRANOL', 'OVULEN COMPONENT MESTRANOL', '17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol', 'MESTRANOL [USP MONOGRAPH]', '3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol', 'HMS1570J13', 'HMS2051J22', 'HMS2097J13', 'HMS2230L20', 'HMS3714J13', 'HY-B0390', 'MESTRANOL COMPONENT OF ENOVID', 'MESTRANOL COMPONENT OF OVULEN', 'Tox21_111200', 'Tox21_301837', '17-alpha-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-', '19-Nor-17alpha-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-', 'AKOS005267152', 'Tox21_111200_1', 'CCG-101067', 'DB01357', 'NC00317', 'NCGC00093347-03', 'NCGC00093347-05', 'NCGC00093347-07', 'NCGC00179410-01', 'NCGC00255342-01', 'AC-13293', 'AS-56063', 'NS00009656', 'S2125', 'Mestranol, VETRANAL(TM), analytical standard', 'C07618', 'C76306', 'D00575', 'Q904308', 'SR-01000695429', 'SR-01000695429-4', 'BRD-K31920458-001-03-8', 'BRD-K31920458-001-23-6', 'Z1557501642', 'Mestranol, European Pharmacopoeia (EP) Reference Standard', '(17beta)-17-ethynyl-3-methoxyestra-1(10),2,4-trien-17-ol', 'Mestranol, United States Pharmacopeia (USP) Reference Standard', '(17alpha)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol', '17.Alpha.-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-meth', '(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene', '(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene', '(+ )-17.alpha.-Ethynyl-17.beta.-hydroxy-3-methoxy-1,3, 5(10)-oestratriene', '(+)-17.alpha.-Ethynyl-17.beta.-hydroxy-3-methoxy-1,3, 5(10)-estratriene', '3-METHOXY-19-NOR-17.ALPHA.-PREGNA-1,3,5(10)-TRIEN-20-YN-17-OL.', '(1S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-ol', '(8R,13S,17R)-17-Ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol', 'mestranol', 'Mestranol', '72-33-3']	310.19328	3.343770000000002	missing	mcedrug	pluskal_fda_drugs_5005_A12_id
APGDTXUMTIZLCJ-CGVGKPPMSA-N	APGDTXUMTIZLCJ	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	PREDNISOLONE HEMISUCCINATE	['PREDNISOLONE HEMISUCCINATE', '2920-86-7', 'prednisolone succinate', 'Prednisolone 21-hemisuccinate', 'Prednisolut', 'Prednisolone (hemisuccinate)', 'Prednisolone bisuccinate', 'Prednisolone 21-succinate', 'Prednisolone hydrogen succinate', 'Prednisolone 21-(hydrogen succinate)', '(+)-prednisolone hemisuccinate', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11beta)-', 'DTXSID1048964', 'Prednisolone hemisuccinate [USP]', 'G7080T74ON', 'Prednisolonbisuccinat', 'NSC-759137', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(hydrogen succinate)', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid', 'Prednisolone hemisuccinate (USP)', 'Prednisolonbisuccinat [German]', 'UNII-G7080T74ON', 'NCGC00183124-01', 'EINECS 220-861-8', 'Prednisolonhemisuccinat', 'prednisolone-hemisuccinate', 'SCHEMBL139689', 'CHEMBL485659', 'Prednisolone succinate (JP17)', 'DTXCID8028890', 'APGDTXUMTIZLCJ-CGVGKPPMSA-N', 'CHEBI:135745', 'Delta(1)-hydrocortisone succinate', 'HY-B1087', 'PREDNISOLONE SUCCINATE [JAN]', 'Tox21_113404', '11beta,17alpha,21-Trihydroxy-1,4-pregnadiene-3,20-dione 21-hemisuccinate', 'AKOS015969753', 'CS-4654', 'DB14633', 'NSC 759137', 'NCGC00485231-01', 'AS-77102', 'Delta(1)-hydrocortisone 21-hemisuccinate', 'CAS-2920-86-7', 'PREDNISOLONE HEMISUCCINATE [USP-RS]', 'PREDNISOLONE HEMISUCCINATE [WHO-DD]', 'NS00083392', 'D02156', 'PREDNISOLONE HYDROGEN SUCCINATE [MART.]', 'A819810', 'PREDNISOLONE HEMISUCCINATE [USP MONOGRAPH]', 'J-017431', 'Q27278862', 'METHYLPREDNISOLONE HYDROGEN SUCCINATE IMPURITY E [EP IMPURITY]', '(11beta)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione', '4-[(11beta,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid', 'Prednisolone hemisuccinate, United States Pharmacopeia (USP) Reference Standard', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-(hydrogen succinate)', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11-beta)-', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11ss)-', 'Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11beta)-', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-4-oxidanylidene-butanoic acid', 'PREGNA-1,4-DIENE-3,20-DIONE,21-(3-CARBOXY-1-OXOPROPOXY)-11,17-DIHYDROXY-, (11.BETA.)-', 'PREDNISOLONE HEMISUCCINATE', 'Prednisolone (hemisuccinate)', '2920-86-7']	460.209718	1.9733	both	mcedrug	pluskal_fda_drugs_5005_A13_id
RVGLGHVJXCETIO-UHFFFAOYSA-N	RVGLGHVJXCETIO	N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1	N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1	Lodoxamide	"['Lodoxamide', '53882-12-5', 'Lodoxamidum', 'Lodoxamida', '2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxoacetic acid', 'Lodoxamidum [INN-Latin]', 'Lodoxamida [INN-Spanish]', 'UNII-SPU695OD73', 'SPU695OD73', 'DTXSID9057767', ""N,N'-(2-Chlor-5-cyan-3-phenylen)dioxamsaeure"", 'U-42585E (free acid)', 'DTXCID0031556', ""N,N'-(2-chloro-5-cyano-m-phenylene)dioxamate"", 'Lodoxamide (INN)', ""2,2'-((2-Chloro-5-cyano-1,3-phenylene)bis(azanediyl))bis(2-oxoacetic acid)"", 'LODOXAMIDE [INN]', 'Lodoxamidum (INN-Latin)', 'Alomide (TN)', 'Lodoxamida (INN-Spanish)', ""Acetic acid, 2,2'-((2-chloro-5-cyano-1,3-phenylene)diimino)bis(2-oxo-"", 'LODOXAMIDE (MART.)', 'LODOXAMIDE [MART.]', 'Lodoxamide [INN:BAN]', ""2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid)"", ""Acetic acid, 2,2'-[(2-chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxo-"", ""ACETIC ACID, 2,2'-((2-CHLORO-5-CYANO-1,3-PHENYLENE)DIIMINO)-, BIS 2-OXO-"", 'Lodoxamide?', 'LODOXAMIDE [MI]', 'LODOXAMIDE [VANDF]', 'LODOXAMIDE [WHO-DD]', 'SCHEMBL119881', 'GTPL9743', 'CHEMBL1201266', 'S01GX05', 'CHEBI:135333', 'HMS3715I21', 'Tox21_113669', 'BDBM50259889', 'AKOS028110660', 'CCG-221010', 'CS-6498', 'DB06794', 'NCGC00249893-01', 'AS-76953', 'HY-14270', 'CAS-53882-12-5', 'FT-0627968', 'NS00003900', 'D08139', 'W18254', 'A901322', 'EN300-18563278', 'Q6666510', '{[3-(carboxyformamido)-2-chloro-5-cyanophenyl]carbamoyl}formic acid', '2-[[2-chloro-5-cyano-3-(oxaloamino)phenyl]amino]-2-oxoacetic acid', ""2,2'-[(2-Chloro-5-cyano-1,3-phenylene)diimino]bis-2-oxoacetic acid"", ""2,2'-[(2-Chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxoacetic acid]"", 'WYB', 'Lodoxamide (tromethamine)', '63610-09-3', 'Lodoxamide', 'Lodoxamide (tromethamine)', '63610-09-3']"	310.994513	-0.5580500000000004	negative	mcedrug	pluskal_fda_drugs_5005_A13_id
ZKMNUMMKYBVTFN-HNNXBMFYSA-N	ZKMNUMMKYBVTFN	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Ropivacaine	"['Ropivacaine', '84057-95-4', '(S)-Ropivacaine', 'Ropivacainum', 'Ropivacaina', 'Naropin', 'Ropivacaine [INN]', 'Ropivicaine', 'Noropine', 'Narop', 'Ropivacaina [Spanish]', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacainum [INN-Latin]', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacaina [INN-Spanish]', 'Ropivacaine base', 'UNII-7IO5LYA57N', '7IO5LYA57N', 'CHEBI:8890', 'TLC590', ""(-)-1-Propyl-2',6'-pipecoloxylidide"", 'TLC-590', ""1-propyl-2',6'-pipecoloxylidide"", '(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide', 'L-N-n-propylpipecolic acid-2,6-xylidide', 'LEA 103', ""(S)-(-)-1-propyl-2',6'-pipecoloxylidide"", 'DTXSID4040187', '(2S)-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine (INN)', 'MFCD00864425', ""(-)-1-Propyl-2',6'-dimethyl-2-piperidylcarboxyanilid"", 'LEA-103', 'S-Ropivacaine', 'Ropivacainum (INN-Latin)', 'Ropivacaina (INN-Spanish)', 'ROPIVACAINE (USP-RS)', 'ROPIVACAINE [USP-RS]', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE"", ""(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", 'LEA-103 HCl', '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE', 'Naropin (TN)', 'NCGC00164597-01', 'Ropivacaine [INN:BAN]', 'CHEBI:60802', 'N-n-propylpipecolic acid-2,6-xylidide', ""1 Propyl 2',6' pipecoloxylidide"", 'AL-381', 'ROPIVACAINE [MI]', ""1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2S)-', 'ROPIVACAINE [VANDF]', 'SCHEMBL33292', 'ROPIVACAINE [WHO-DD]', 'BIDD:GT0203', 'Narop; Noropine; LEA-103', 'GTPL7602', 'CHEMBL1077896', 'DTXCID2020187', 'N01BB09', 'ZKMNUMMKYBVTFN-HNNXBMFYSA-N', 'HY-B0563', 's5504', 'AKOS017343283', 'CCG-267197', 'DB00296', 'AS-35173', 'CS-0009514', 'NS00001426', 'R0251', 'C07532', 'D08490', 'AB00698466-07', 'AB00698466_10', 'EN300-7436767', 'A840710', 'Q279504', 'Q-201677', 'Z2235811359', '(s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine', 'Ropivacaine', '84057-95-4']"	274.204513	3.0164100000000014	positive	mcedrug	pluskal_fda_drugs_5005_A13_id
QADPYRIHXKWUSV-UHFFFAOYSA-N	QADPYRIHXKWUSV	CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1	CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1	Infigratinib	"['Infigratinib', 'NVP-BGJ398', '872511-34-7', 'BGJ398', 'BGJ-398', 'BGJ 398', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-((4-(4-ethylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)-1-methylurea', 'Infigratinib [INN]', 'Infigratinib free base', 'BGJ398 (NVP-BGJ398)', 'UNII-A4055ME1VK', 'A4055ME1VK', 'Infigratinib [USAN]', 'CHEBI:63451', 'MVP-BGJ398', 'NVP-BGJ398(Infigratinib)', 'DTXSID70236238', '872511-34-7 (free base)', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea', ""Urea, N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(6-((4-(4-ethyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)-N-methyl-"", '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)-phenylamino)pyrimidin-4-yl)-1-methylurea', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea', 'CHEMBL1834657', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-((4-(4-ethylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)-1-methylurea.', '3-(2,6-Dichloro-3,5-dimethoxyphenyl)-1-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1-methylurea', 'infigratinibum', 'Infigratinib (BGJ398)', 'Infigratinib (USAN/INN)', 'Infigratinib [USAN:INN]', '3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)-1-methylurea', 'MLS006010953', 'INFIGRATINIB [WHO-DD]', 'SCHEMBL374435', 'GTPL7877', 'CHEMBL1852688', 'DTXCID70158729', 'EX-A057', 'QADPYRIHXKWUSV-UHFFFAOYSA-N', 'HMS3295O21', 'AMY10737', 'BCP03602', 'BDBM50355393', 'FD5035', 'MFCD22123241', 'NSC764487', 's2183', 'WHO 10032', 'AKOS025149513', 'AKOS032949944', 'BCP9000399', 'CS-0586', 'DB11886', 'NSC-764487', 'SB16612', 'NCGC00274030-01', 'NCGC00274030-11', 'AC-28417', 'AS-16290', 'HY-13311', 'SMR004702757', 'BCP0726000187', 'FT-0699366', 'NS00072945', 'D11589', 'J-510477', 'BRD-K42728290-001-01-8', 'Q27075200', '07J', '3-(2,6-Dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea', ""N'-(2,6-DICHLORO-3,5-DIMETHOXYPHENYL)-N-(6-((4-(4-ETHYL-1- PIPERAZINYL)PHENYL)AMINO)-4-PYRIMIDINYL)-N-METHYLUREA"", ""N'-(2,6-DICHLORO-3,5-DIMETHOXYPHENYL)-N-(6-((4-(4-ETHYL-1-PIPERAZINYL)PHENYL)AMINO)-4-PYRIMIDINYL)-N-METHYLUREA"", 'Infigratinib', 'Infigratinib', '872511-34-7']"	559.186543	2.52653	positive	mcedrug	pluskal_fda_drugs_5005_A13_id
OEBPANQZQGQPHF-UHFFFAOYSA-N	OEBPANQZQGQPHF	Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O	Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O	nifekalant	['nifekalant', '130636-43-0', 'Nifekalant [INN]', '5VZ7GZM43E', 'CHEMBL360861', '6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethyl-pyrimidine-2,4-dione', '6-((2-((2-hydroxyethyl)(3-(p-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-uracil', '6-((2-((2-Hydroxyethyl)(3-(p-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyluracil', 'DTXSID9046495', '6-((2-((2-Hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', 'NIFEKALANT HYDROCHLORIDE [JAN]', 'NCGC00164637-01', 'UNII-5VZ7GZM43E', 'NIFEKALANT [MI]', 'NIFEKALANT [WHO-DD]', 'SCHEMBL157527', 'CHEBI:94575', 'OEBPANQZQGQPHF-UHFFFAOYSA-N', 'HMS2090C07', 'HMS3715M05', 'BDBM50151866', 'AKOS022180678', 'CCG-221022', 'NCGC00164637-04', '6-((2-((2-Hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', '6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione', 'FT-0631131', 'NS00125152', 'AB00698502-07', 'AB00698502-09', 'A806116', 'Q671772', 'SR-01000763409', 'SR-01000763409-3', '1,3-dimethyl-6-{2-[N-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino]-eth-ylamino}-2,4-(1h,3h)-pyrimidinedione', '1,3-dimethyl-6-{2-[N-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino]ethylamino}-2,4(1H,3H)-pyrimidinedione', '6-(2-{(2-Hydroxy-ethyl)-[3-(4-nitro-phenyl)-propyl]-amino}-ethylamino)-1,3-dimethyl-1H-pyrimidine-2,4-dione', 'Nifekalant hydrochloride', '130656-51-8', 'NIFEKALANT HCl', 'MS 551', 'Nifekalant (hydrochloride)', 'MS-551', 'TPP5R0MDQS', 'Shinbit', '6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride', 'DTXCID7026495', 'Nifekalant hydrochloride (JAN)', 'SMR000466369', 'CAS-130636-43-0', 'UNII-TPP5R0MDQS', 'Shinbit (TN)', '1,3-Dimethyl-6-((2-(N-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino)ethylamino)-2,4(1H),3H)-pyrimidinedione hcl', 'MLS000759497', 'MLS001401449', 'MLS006010783', 'SCHEMBL243693', 'CHEMBL553090', 'DTXSID7048374', 'CHEBI:31909', 'HY-B0772A', '2,4(1H,3H)-dione hydrochloride', 'BCP12511', 'Tox21_112254', 'NIFEKALANT HYDROCHLORIDE [MI]', 'AKOS015900502', 'Tox21_112254_1', 'AC-3499', 'CCG-100897', 'NC00147', 'NCGC00164637-02', 'NIFEKALANT HYDROCHLORIDE [WHO-DD]', '2,4(1H,3H)-Pyrimidinedione, 6-((2-((2-hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-, monohydrochloride', 'MS-27951', 'amino)ethylamino)-1,3-dimethylpyrimidine-', 'Nifekalant hydrochloride, >=98% (HPLC)', 'CS-0014293', 'D01856', 'G12835', 'A806121', '6-(2-((2-hydroxyethyl)(3-(4-nitrophenyl)propyl)', 'J-005843', 'Q27290131', 'BENZOIC ACID,4-(2-AMINOETHYL)-,1,1-DIMETHYLETHYL ESTER', '6-(2-((2-hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethylamino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione hydrochloride', '6-(2-(2-hydroxyethyl-(3-(4-nitrophenyl)propyl)amino)ethyl amino)-1,3-dimethylpyrimidine-2,4-dione hcl', 'nifekalant', 'Nifekalant (hydrochloride)', '130656-51-8']	405.201219	1.3150500000000005	both	mcedrug	pluskal_fda_drugs_5005_A13_id
XIQVNETUBQGFHX-UHFFFAOYSA-N	XIQVNETUBQGFHX	CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	oxybutynin	['oxybutynin', '5633-20-5', 'Ditropan', 'Oxytrol', 'Oxibutyninum', 'kentera', 'Oxybutynine', 'Oxybutyninum', 'Oxibutinina', 'Oxybutinin', 'Cystrin', 'Oxybutynine [INN-French]', 'Oxybutyninum [INN-Latin]', 'Anturol', 'Oxibutinina [INN-Spanish]', '4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'Oxytrol for Women', 'Oxybutynin transdermal', 'CCRIS 1923', 'HSDB 3270', '4-Diethylamino-2-butinyl alpha-cyclohexylmandelat', 'Oxybutynin transdermal patch', '4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate', 'UNII-K9P6MC7092', 'CHEBI:7856', 'Oxybutynin (Ditropan)', '4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'K9P6MC7092', '4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester', 'CHEMBL1231', 'Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester', 'DTXSID0023406', '5633-20-5 (free)', 'MFCD00865252', 'Oxybutynin Base', 'Oxybutynine (INN-French)', 'Oxybutyninum (INN-Latin)', 'Oxibutinina (INN-Spanish)', 'OXYBUTYNIN (MART.)', 'OXYBUTYNIN [MART.]', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate', 'rac-4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate', 'transdermal patch', '(R)-4-(Diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate', 'Lyrinel XL', 'Oxybutynin [USAN:INN:BAN]', 'oxybutynin topical gel', 'Oxybutinyn', '(RS)-oxybutynin', 'Anturol (TN)', 'Oxytrol (TN)', '4-(diethylamino)-2-butynyl-alpha-phenylcyclohexaneglycolate', 'OXYBUTYNIN [MI]', 'OXYBUTYNIN [INN]', 'Oxybutynin (USAN/INN)', 'Prestwick0_000287', 'Prestwick1_000287', 'Prestwick2_000287', 'Prestwick3_000287', 'GELNIQUE 3%', 'OXYBUTYNIN [HSDB]', 'OXYBUTYNIN [USAN]', '4-(diethylamino)-2-butynyl-alpha-cyclohexyl-alpha-hydroxybenzeneacetate', 'OXYBUTYNIN [VANDF]', 'SCHEMBL2992', 'OXYBUTYNIN [WHO-DD]', 'Lopac0_000923', 'BSPBio_000194', 'GTPL359', 'MLS006010052', 'OXYBUTYNIN [EMA EPAR]', 'SPBio_002413', 'BPBio1_000214', 'DTXCID503406', 'OXYBUTYNIN [ORANGE BOOK]', 'G04BD04', 'OXYBUTYNIN, Oxybutynin chloride', 'CHEBI:144551', 'HMS3884K08', 'BCP12179', 'HY-B0267', 'AB7701', 'BDBM50165019', 's1754', 'AKOS015896242', 'Cyclohexaneglycolic acid, .alpha.-phenyl-, 4-(diethylamino)-2-butynyl ester', 'AC-2153', 'CCG-205005', 'DB01062', 'KS-5221', 'SDCCGSBI-0050898.P003', 'MRF-0000601', 'NCGC00015767-03', 'NCGC00015767-04', 'NCGC00015767-06', 'NCGC00015767-07', 'NCGC00015767-09', 'NCGC00015767-10', 'NCGC00015767-21', 'NCGC00089795-02', 'SMR001550466', 'SBI-0050898.P002', 'NS00010348', 'SW196787-3', 'C07360', 'D00465', 'EN300-6478839', 'A831004', 'L000923', 'Q1060922', 'BRD-A65013509-003-03-8', 'BRD-A65013509-003-13-7', 'Z2588038990', '4-(Diethylamino)-2-butynyl .alpha.-phenylcyclohexaneglycolate', '4-(Diethylamino)-2-butynyl cyclohexyl(hydroxy)phenylacetate #', '4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)(phenyl)acetate', '4-diethylaminobut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', '(R)-4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate', '(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid 4-(diethylamino)but-2-ynyl ester', 'alpha-cyclohexyl-alpha-hydroxybenzeneacetic acid 4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, a-cyclohexyl-a-hydroxy-,4-(diethylamino)-2-butynyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butyn-1-yl ester', '119579-36-1', 'oxybutynin', 'Oxybutynin', '5633-20-5']	357.230394	3.288190000000002	positive	mcedrug	pluskal_fda_drugs_5005_A13_id
RYQOILLJDKPETL-UHFFFAOYSA-N	RYQOILLJDKPETL	CCCCCCOC(=O)CCC(=O)CN	CCCCCCOC(=O)CCC(=O)CN	Hexaminolevulinate	['Hexaminolevulinate', 'Hexyl 5-amino-4-oxopentanoate', '5-Aminolevulinic acid hexyl ester', '140898-97-1', 'Hexyl 5-aminolevulinate', 'Aminolevulinic acid hexyl ester', 'UNII-G7H20TKI67', 'Pentanoic acid, 5-amino-4-oxo-, hexyl ester', 'G7H20TKI67', '5-Amino-4-oxopentanoic acid hexyl ester', 'DTXSID40161487', '4-Hexyloxycarbonyl-2-oxobutylammoniumchloride', '(14C)-hexaminolevulinate', 'HexvixR', 'Hexaminolevulinato', 'starbld0000848', 'HEXAMINOLEVULINATE [MI]', 'SCHEMBL1070663', 'CHEMBL1201784', 'DTXCID9083978', '5-aminolevulinic acid hexyl-ester', 'HEXAMINOLEVULINATE [VANDF]', 'CHEBI:134892', 'RYQOILLJDKPETL-UHFFFAOYSA-N', 'HEXAMINOLEVULINATE [WHO-DD]', 'DB06261', 'Hexyl(5-amino-4-oxopentanoat)-hydrochlorid', 'NS00003888', 'EN300-7513846', 'Q27095709', '140898-91-5', 'Hexaminolevulinate Hydrochloride', '5-Aminolevulinic acid hexyl ester hydrochloride', 'Hexyl 5-amino-4-oxopentanoate hydrochloride', 'hexaminolevulinate HCl', 'Cysview', 'Hexvix', 'HexvisR', 'Hexaminolevulinate (hydrochloride)', 'P-1206', 'Cysview Kit', 'UNII-D4F329SL1O', 'D4F329SL1O', 'HEXYL AMINOLEVULINATE HCL', 'Hexyl 5-aminolevulinate hydrochloride', 'P-1026', 'Hexaminolevulinate Hydrochloride [USAN]', 'Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride', 'DTXSID80161486', 'P 1206', '5-amino-4-oxopentanoic acid hexyl ester hydrochloride', 'hexyl 5-amino-4-oxopentanoate hydrochloride.', 'PENTANOIC ACID, 5-AMINO-4-OXO, HEXYL ESTER, HYDROCHLORIDE', 'Hexaminolevulinate hydrochloride (USAN)', 'Hexyl 5-aminolevulinate hydrochloride;P-1206;5-Aminolevulinic acid hexyl ester hydrochloride', 'HEXAMINOLEVULINATE HYDROCHLORIDE (MART.)', 'HEXAMINOLEVULINATE HYDROCHLORIDE [MART.]', 'C11H22ClNO3', 'Cysview (TN)', 'n-hexyl 5-aminolevulinate hydrochloride', 'SCHEMBL937621', 'CHEMBL1201785', 'DTXCID4083977', 'LZYXPFZBAZTOCH-UHFFFAOYSA-N', 'MFCD03695491', 'HEXAMINOLEVULINATE HCL [VANDF]', 'AKOS016002051', 'AM84373', 'CS-5206', 'HEXYL AMINOLEVULINATE HCL [INCI]', 'BS-30849', 'HY-16045', 'hexyl 5-amino-4-oxopentanoate;hydrochloride', 'HEXAMINOLEVULINATE HYDROCHLORIDE [MI]', 'A-6140', 'D04436', 'D81726', '5-AMINOLEVULINICACIDHEXYLESTERHYDROCHLORIDE', 'EN300-7414647', 'HEXAMINOLEVULINATE HYDROCHLORIDE [WHO-DD]', 'Hexaminolevulinate hydrochloride, >=98% (HPLC)', 'HEXAMINOLEVULINATE HYDROCHLORIDE [ORANGE BOOK]', 'Q27276092', 'Z1509470545', '5-Aminolevulinic acid hexyl ester hydrochlorideHexyl 5-aminolevulinate hydrochloride', 'Hexaminolevulinate', 'Hexaminolevulinate (hydrochloride)', '140898-91-5']	215.152144	1.4179	positive	mcedrug	pluskal_fda_drugs_5005_A13_id
FAKRSMQSSFJEIM-RQJHMYQMSA-N	FAKRSMQSSFJEIM	CC(CS)C(=O)N1CCCC1C(=O)O	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	captopril	['captopril', '62571-86-2', 'Capoten', 'L-Captopril', 'Captopryl', 'Lopirin', 'Cesplon', 'Garranil', 'Acepress', 'Captolane', 'Captoril', 'Tensoprel', 'Dilabar', 'Hypertil', 'Tenosbon', 'Alopresin', 'Captoprilum', 'Acepril', 'Apopril', 'Lopril', 'Acediur', 'Aceplus', 'Asisten', 'Farcopril', 'Hypopress', 'Isopresol', 'Tensiomin', 'Tensobon', 'Zapto', 'SQ-14225', '(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid', 'Captoprilum [INN-Latin]', 'SQ 14225', 'D-2-Methyl-3-mercaptopropanoyl-L-proline', 'D-3-Mercapto-2-methylpropanoyl-L-proline', 'Novocaptopril', 'Captomax', 'SQ 14,225', 'Mepha', 'Lopirin [Switzerland]', 'C9H15NO3S', 'SA 333', 'D-3-Mercapto-2-methylpropionylproline', '1-((2S)-3-Mercapto-2-methylpropionyl)-L-proline', '(2S)-1-(3-Mercapto-2-methylpropionyl)-L-proline', '3-Mercapto-2-methylpropionyl-proline', 'CHEBI:3380', 'HSDB 6527', 'L-Proline, 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-', 'UNII-9G64RSX1XD', 'EINECS 263-607-1', '9G64RSX1XD', 'Hipertil', 'NSC-757419', '1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline', 'DTXSID1037197', 'C09AA01', '1-[(2S)-3-Mercapto-2-methyl-1-oxopropyl]-L-proline', 'L-Proline, 1-(3-mercapto-2-methyl-1-oxopropyl)-, (S)-', 'SA-333', '(S)-1-((S)-3-mercapto-2-methylpropanoyl)pyrrolidine-2-carboxylic acid', 'CHEMBL1560', 'MLS000069484', 'DTXCID9017197', '(-)-Captopril', '1-(3-Mercapto-2-methyl-1-oxopropyl)-L-proline', 'Captopril [USAN:USP:INN:BAN:JAN]', 'NSC 757419', 'Lopirin (Switzerland)', '(S)-1-(3-Mercapto-2-methyl-1-oxopropyl)-L-proline', 'L-Proline, 1-((2S)-3-mercapto-2-methyl-1-oxopropyl)-', 'NCGC00023654-04', 'SMR000059061', 'SQ -14225', 'Captoprilum (INN-Latin)', 'CAPTOPRIL (MART.)', 'CAPTOPRIL [MART.]', 'CAPTOPRIL (USP-RS)', 'CAPTOPRIL [USP-RS]', '1-Pyrrolidinecarboxylic acid, 1-(D-3-mercapto-2-methyl-1-propionyl)-, L-(S,S)-', 'CAPTOPRIL (EP MONOGRAPH)', 'CAPTOPRIL (USP IMPURITY)', 'CAPTOPRIL [EP MONOGRAPH]', 'CAPTOPRIL [USP IMPURITY]', 'CAPTOPRIL (USP MONOGRAPH)', 'CAPTOPRIL [USP MONOGRAPH]', 'Captril', 'Captopril (Capoten)', '(2S)-1-((2S)-2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid', 'Captopril (USAN:USP:INN:BAN:JAN)', 'Capozide (Salt/Mix)', 'X8Z', 'Apopril (TN)', 'Capoten (TN)', '1-[(2s)-3-mercapto-2-methylpropionyl]-l-proline', 'SR-01000075603', 'component of Captea (Salt/Mix)', 'component of Acezide (Salt/Mix)', 'component of Ecazide (Salt/Mix)', '1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline (S,S)', 'MFCD00168073', 'Captopril,(S)', 'Prestwick_103', 'Capoten;L-Captopril', 'CAPTORPIL', 'SQ14534', 'SCHEMBL4', 'Spectrum_000688', 'CAPTOPRIL [INN]', 'CAPTOPRIL [JAN]', 'CAPTOPRIL [MI]', 'CAPTOPRIL [HSDB]', 'CAPTOPRIL [USAN]', 'Opera_ID_1041', 'Prestwick3_000019', 'Spectrum2_001211', 'Spectrum3_001388', 'Spectrum4_000811', 'Spectrum5_001587', 'CAPTOPRIL [VANDF]', 'Lopac-C-4042', '1-((2S)-2-Methyl-3-sulfanylpropanoyl)-L-proline #', 'Epitope ID:114065', 'UPCMLD-DP003', 'C 4042', 'CAPTOPRIL [WHO-DD]', 'CAPTOPRIL [WHO-IP]', 'Lopac0_000302', 'N-[(S)-3-Mercapto-2-methylpropionyl]-L-proline', 'BSPBio_000057', 'BSPBio_002976', 'KBioGR_001321', 'KBioSS_001168', 'MLS001076488', 'DivK1c_000208', 'SPECTRUM1500682', 'SPBio_001022', 'Captopril (JP17/USP/INN)', '(S)-1-(3-Mercapto-2-methyl-1-oxo-propyl)-L-proline', 'BPBio1_000063', 'GTPL5158', 'CAPTOPRIL [ORANGE BOOK]', 'Captopril for system suitability', 'UPCMLD-DP003:001', 'BDBM21642', 'HMS500K10', 'KBio1_000208', 'KBio2_001168', 'KBio2_003736', 'KBio2_006304', 'KBio3_002196', '1j37', 'NINDS_000208', 'HMS1921C12', 'HMS2089P19', 'HMS2092I12', 'HMS2095C19', 'HMS2233I04', 'HMS3259G10', 'HMS3260N06', 'HMS3712C19', 'Pharmakon1600-01500682', 'SA333', 'CAPTOPRILUM [WHO-IP LATIN]', 'HY-B0368', 'Tox21_110890', 'Tox21_500302', 'CCG-39104', 'EI-213', 'HB3636', 'NSC719847', 'NSC757419', 's2051', 'AKOS005622581', 'Captopril, >=98% (HPLC), powder', 'Tox21_110890_1', 'BCP9000485', 'CS-2425', 'DB01197', 'KS-5025', 'LP00302', 'NC00554', 'SDCCGSBI-0050290.P006', 'IDI1_000208', 'SMP1_000056', 'NCGC00015235-01', 'NCGC00015235-02', 'NCGC00023654-03', 'NCGC00023654-05', 'NCGC00023654-06', 'NCGC00023654-07', 'NCGC00023654-08', 'NCGC00023654-09', 'NCGC00023654-10', 'NCGC00023654-11', 'NCGC00023654-13', 'NCGC00023654-25', 'NCGC00023654-26', 'NCGC00260987-01', 'AC-12047', 'AC-32120', 'SBI-0050290.P004', 'Captopril, meets USP testing specifications', 'EU-0100302', 'NS00008201', '((S)-3-mercapto-2-methylpropanoyl)-L-proline', 'BIM-0050290.0001', 'C06867', 'D00251', 'EN300-118718', 'AB00052156-16', 'AB00052156_17', 'AB00052156_18', 'Q421119', 'SR-01000000039', 'SR-01000000039-2', 'SR-01000075603-1', 'SR-01000075603-3', '1-[(S)-3-mercapto-2-methyl-1-oxopropyl]-L-proline', 'BRD-K54529596-001-04-0', 'BRD-K54529596-001-15-6', 'Captopril, British Pharmacopoeia (BP) Reference Standard', 'Z1269124804', 'Captopril, European Pharmacopoeia (EP) Reference Standard', 'Captopril, United States Pharmacopeia (USP) Reference Standard', '(S)-1-((S)-3-mercapto-2-methylpropanoyl)pyrrolidine-2-carboxylicacid', 'Captopril, Pharmaceutical Secondary Standard; Certified Reference Material', 'Captopril for system suitability, European Pharmacopoeia (EP) Reference Standard', 'captopril', 'Captopril', '62571-86-2']	217.077264	0.6279000000000001	missing	mcedrug	pluskal_fda_drugs_5005_A14_id
OGHNVEJMJSYVRP-UHFFFAOYSA-N	OGHNVEJMJSYVRP	COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12	COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12	carvedilol	['carvedilol', '72956-09-3', 'Coreg', 'Dilatrend', 'Eucardic', 'Carvedilolum', 'Kredex', 'Carvedilolum [Latin]', 'Dimitone', 'Artist', 'Querto', 'BM 14190', 'SKF 105517', '1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-2-propanol', 'BM-14190', 'Coronis', 'Korvasan', 'Talliton', 'DQ 2466', '1-((9H-Carbazol-4-yl)oxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol', 'DQ-2466', 'HSDB 7044', '1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol', '(+-)-1-(Carbazol-4-yloxy)-3-((2-(o-methoxyphenoxy)ethyl)amino)-2-propanol', 'NSC-758694', 'UNII-0K47UL67F2', 'SK&F-105517', 'CHEBI:3441', 'BM 14.190', 'BM-14-190', 'BM-14.190', 'C07AG02', '0K47UL67F2', '(+/-)-Carvedilol-d4', 'CHEMBL723', 'SKF-105517', '[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine', 'DTXSID8022747', 'MFCD00864692', 'Carvedilolum (Latin)', 'NSC 758694', 'Carvedilol [USAN:USP:INN:BAN:JAN]', 'Carvedilol-methyl-d3', '1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol', 'CARVEDILOL (MART.)', 'CARVEDILOL [MART.]', '2-Propanol, 1-(9H-carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)-, (+-)-', 'CARVEDILOL (USP-RS)', 'CARVEDILOL [USP-RS]', 'CARVEDILOL (EP MONOGRAPH)', 'CARVEDILOL [EP MONOGRAPH]', 'CARVEDILOL (USP MONOGRAPH)', 'CARVEDILOL [USP MONOGRAPH]', 'Coropress', 'Dibloc', 'Carvedilol (USAN:USP:INN:BAN:JAN)', '1-(9H-carbazol-4-yloxy)-3-[(2-{[2-(methyloxy)phenyl]oxy}ethyl)amino]propan-2-ol', 'SMR000449280', 'Artist (TN)', 'Coreg (TN)', 'SR-01000759289', 'carvedilolo', 'MFCD00869663', '1-(9H-carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol', '1-(9H-Carbazol-4-yloxy)-3-(2-(2-methoxyphenoxy)ethylamino)propan-2-ol', 'EG-P042', '(R)-BM 14190', 'Carvedilol - Bio-X', 'BM14190', 'Spectrum_001665', 'CARVEDILOL [MI]', 'CARVEDILOL [INN]', 'CARVEDILOL [JAN]', 'Spectrum2_001673', 'Spectrum3_001182', 'Spectrum4_000636', 'Spectrum5_001436', 'CARVEDILOL [HSDB]', 'CARVEDILOL [USAN]', 'CARVEDILOL [VANDF]', 'CARVEDILOL [WHO-DD]', 'SCHEMBL22293', 'GTPL551', 'KBioGR_001252', 'KBioSS_002145', 'MLS000758299', 'MLS000759508', 'MLS001424092', 'MLS006011886', 'SPBio_001885', 'Carvedilol (JP17/USP/INN)', 'DTXCID602747', 'CARVEDILOL [ORANGE BOOK]', 'SCHEMBL10082334', 'SCHEMBL13287211', 'BDBM25759', 'KBio2_002145', 'KBio2_004713', 'KBio2_007281', 'KBio3_002323', 'OGHNVEJMJSYVRP-UHFFFAOYSA-N', 'HMS2051N03', 'HMS2089B09', 'HMS2093E12', 'HMS3261E15', 'HMS3269N11', 'HMS3393N03', 'HMS3413B14', 'HMS3655O14', 'HMS3677B14', 'HMS3715D15', 'HMS3750I15', 'HMS3884E12', 'Pharmakon1600-01504257', 'Carvedilol 1.0 mg/ml in Methanol', 'AMY40801', 'BCP23386', 'EX-A5746', 'HY-B0006', 'Tox21_500347', 'MFCD00869664', 'NSC758694', 's1831', 'AKOS005554967', 'Carvedilol, >=98% (HPLC), solid', 'AC-1641', 'BCP9000493', 'CCG-100917', 'CCG-207952', 'CS-1194', 'DB01136', 'KS-1037', 'LP00347', 'NC00167', 'SB17441', 'SDCCGSBI-0206771.P002', 'NCGC00167832-01', 'NCGC00167832-02', 'NCGC00167832-03', 'NCGC00167832-04', 'NCGC00167832-19', 'NCGC00261032-01', 'BC164291', 'SY129821', 'SY283162', 'BCP0726000253', 'SBI-0206771.P001', 'C2260', 'FT-0603055', 'FT-0603057', 'FT-0652640', 'FT-0664397', 'NS00002339', 'SW197547-3', 'C06875', 'D00255', 'F19969', 'AB00639903-07', 'AB00639903-09', 'AB00639903_10', 'AB00639903_11', 'AB00639903_12', 'L001243', 'Q412534', 'Q-200801', 'SR-01000759289-5', 'SR-01000759289-6', 'SR-01000759289-9', 'BRD-A10977446-001-04-8', 'BRD-A10977446-001-05-5', 'BRD-A10977446-045-01-1', 'Z1515383337', 'Carvedilol, European Pharmacopoeia (EP) Reference Standard', 'Ethyl 2-(9-(pyridin-4-ylmethyl)-9H-fluoren-9-yl)acetate', 'Carvedilol, United States Pharmacopeia (USP) Reference Standard', '1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-phenoxy)-ethylamino]-propan-2-ol', 'Carvedilol, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-1-CARBAZOL-4-YLOXY)-3-((2-(O-METHOXYPHENOXY)ETHYL)AMINO)-2-PROPANOL', '(2RS)-1-(9H-Carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol', '1-(CARBAZOL-4-YLOXY)-3-((2-(O-METHOXY-PHENOXY)ETHYL)AMINO)-2-PROPANOL', 'Carvedilol for system suitability, European Pharmacopoeia (EP) Reference Standard', '107741-96-8', '2-PROPANOL, 1-(9H-CARBAZOL-4-YLOXY)-3-((2-(2-METHOXYPHENOXY)ETHYL)AMINO)-, (+/-)-', 'carvedilol', 'Carvedilol', '72956-09-3']	406.189257	1.4939300000000009	both	mcedrug	pluskal_fda_drugs_5005_A14_id
PWNMXPDKBYZCOO-UHFFFAOYSA-N	PWNMXPDKBYZCOO	Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1	Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1	Prulifloxacin	['Prulifloxacin', '123447-62-1', 'NM441', 'Pruvel', 'Quisnon', 'NM-441', 'Prulifloxacin [INN]', 'Sword', '6-fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)piperazin-1-yl)-4-oxo-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid', 'Prulifloxacin (hydrochloride)', 'J42298IESW', '6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid', 'DTXSID0046480', 'NSC-759833', 'NCGC00164615-01', 'Prulifloxacin 100 microg/mL in Acetonitrile', 'NM 441', '1H,4H-(1,3)Thiazeto(3,2-a)quinoline-3-carboxylic acid, 6-fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)-1-piperazinyl)-4-oxo-', '1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylic acid, 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1-piperazinyl]-4-oxo-', '6-fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)piperazin-1-yl)-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid', 'DTXCID8026480', 'CCRIS 7686', 'CAS-123447-62-1', 'UNII-J42298IESW', 'PRULIFLOXACIN [MI]', 'PRULIFLOXACIN [JAN]', 'MLS006011767', 'PRULIFLOXACIN [MART.]', 'PRULIFLOXACIN [WHO-DD]', 'CHEMBL422648', 'NAD-441A', 'OPT-99', 'SCHEMBL1650794', 'CHEBI:32071', 'GTPL12860', 'PWNMXPDKBYZCOO-UHFFFAOYSA-N', 'BCP12727', 'HY-B0024', 'Tox21_112235', 'MFCD00864847', 's2071', 'AKOS005559236', 'NM441;AF 3013', 'Prulifloxacin (NM441, AF 3013)', 'Tox21_112235_1', 'AC-2012', 'AF 3012', 'DB11892', 'NSC 759833', 'SB18983', 'NCGC00164615-02', 'NCGC00164615-03', '(+-)-7-(4-((Z)-2,3-Dihydroxy-2-butenyl)-1-piperazinyl)-6-fluoro-1-methyl-4-oxo-1H,4H-(1,3)thiazeto(3,2-a)quinoline-3-carboxylic acid, cyclic carbonate', 'AS-13607', 'SMR000046722', 'FT-0651733', 'NS00068018', 'P2058', 'F20576', 'Prulifloxacin, >=98% (perchloric acid titration)', 'SR-01000872596', 'Prulifloxacin, Antibiotic for Culture Media Use Only', 'Q-101929', 'Q3924793', 'SR-01000872596-1', 'BRD-A92341659-001-01-6', '6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-4-ium-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate', 'Prulifloxacin', 'Prulifloxacin', '123447-62-1']	461.105685	3.358430000000001	both	mcedrug	pluskal_fda_drugs_5005_A14_id
ZKMNUMMKYBVTFN-HNNXBMFYSA-N	ZKMNUMMKYBVTFN	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Ropivacaine	"['Ropivacaine', '84057-95-4', '(S)-Ropivacaine', 'Ropivacainum', 'Ropivacaina', 'Naropin', 'Ropivacaine [INN]', 'Ropivicaine', 'Noropine', 'Narop', 'Ropivacaina [Spanish]', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacainum [INN-Latin]', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacaina [INN-Spanish]', 'Ropivacaine base', 'UNII-7IO5LYA57N', '7IO5LYA57N', 'CHEBI:8890', 'TLC590', ""(-)-1-Propyl-2',6'-pipecoloxylidide"", 'TLC-590', ""1-propyl-2',6'-pipecoloxylidide"", '(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide', 'L-N-n-propylpipecolic acid-2,6-xylidide', 'LEA 103', ""(S)-(-)-1-propyl-2',6'-pipecoloxylidide"", 'DTXSID4040187', '(2S)-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine (INN)', 'MFCD00864425', ""(-)-1-Propyl-2',6'-dimethyl-2-piperidylcarboxyanilid"", 'LEA-103', 'S-Ropivacaine', 'Ropivacainum (INN-Latin)', 'Ropivacaina (INN-Spanish)', 'ROPIVACAINE (USP-RS)', 'ROPIVACAINE [USP-RS]', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE"", ""(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", 'LEA-103 HCl', '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE', 'Naropin (TN)', 'NCGC00164597-01', 'Ropivacaine [INN:BAN]', 'CHEBI:60802', 'N-n-propylpipecolic acid-2,6-xylidide', ""1 Propyl 2',6' pipecoloxylidide"", 'AL-381', 'ROPIVACAINE [MI]', ""1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2S)-', 'ROPIVACAINE [VANDF]', 'SCHEMBL33292', 'ROPIVACAINE [WHO-DD]', 'BIDD:GT0203', 'Narop; Noropine; LEA-103', 'GTPL7602', 'CHEMBL1077896', 'DTXCID2020187', 'N01BB09', 'ZKMNUMMKYBVTFN-HNNXBMFYSA-N', 'HY-B0563', 's5504', 'AKOS017343283', 'CCG-267197', 'DB00296', 'AS-35173', 'CS-0009514', 'NS00001426', 'R0251', 'C07532', 'D08490', 'AB00698466-07', 'AB00698466_10', 'EN300-7436767', 'A840710', 'Q279504', 'Q-201677', 'Z2235811359', '(s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine mesylate', '854056-07-8', 'Ropivacaine Mesilate', 'Ropivacaine (mesylate)', 'Ropivacaine methanesulfonate', 'MJO2D2C5RI', '(2S)-N-(2,6-DIMETHYLPHENYL)-1-PROPYL-2-PIPERIDINECARBOXAMIDE MONOMETHANESULFONATE', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;methanesulfonic acid', 'UNII-MJO2D2C5RI', 'SCHEMBL4880164', 'HY-B0563C', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide methanesulfonate', 'HMS3886E15', 'ROPIVACAINE MESYLATE [WHO-DD]', 'AKOS015897310', 'AC-6977', 'DS-12083', 'CS-0099282', 'D83157', 'EN300-7387212', 'Q-100860', 'Q27284072', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide; methanesulfonic acid', 'Ropivacaine', 'Ropivacaine (mesylate)', '854056-07-8']"	274.204513	3.0164100000000014	positive	mcedrug	pluskal_fda_drugs_5005_A14_id
RVGLGHVJXCETIO-UHFFFAOYSA-N	RVGLGHVJXCETIO	N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1	N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1	Lodoxamide	"['Lodoxamide', '53882-12-5', 'Lodoxamidum', 'Lodoxamida', '2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxoacetic acid', 'Lodoxamidum [INN-Latin]', 'Lodoxamida [INN-Spanish]', 'UNII-SPU695OD73', 'SPU695OD73', 'DTXSID9057767', ""N,N'-(2-Chlor-5-cyan-3-phenylen)dioxamsaeure"", 'U-42585E (free acid)', 'DTXCID0031556', ""N,N'-(2-chloro-5-cyano-m-phenylene)dioxamate"", 'Lodoxamide (INN)', ""2,2'-((2-Chloro-5-cyano-1,3-phenylene)bis(azanediyl))bis(2-oxoacetic acid)"", 'LODOXAMIDE [INN]', 'Lodoxamidum (INN-Latin)', 'Alomide (TN)', 'Lodoxamida (INN-Spanish)', ""Acetic acid, 2,2'-((2-chloro-5-cyano-1,3-phenylene)diimino)bis(2-oxo-"", 'LODOXAMIDE (MART.)', 'LODOXAMIDE [MART.]', 'Lodoxamide [INN:BAN]', ""2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid)"", ""Acetic acid, 2,2'-[(2-chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxo-"", ""ACETIC ACID, 2,2'-((2-CHLORO-5-CYANO-1,3-PHENYLENE)DIIMINO)-, BIS 2-OXO-"", 'Lodoxamide?', 'LODOXAMIDE [MI]', 'LODOXAMIDE [VANDF]', 'LODOXAMIDE [WHO-DD]', 'SCHEMBL119881', 'GTPL9743', 'CHEMBL1201266', 'S01GX05', 'CHEBI:135333', 'HMS3715I21', 'Tox21_113669', 'BDBM50259889', 'AKOS028110660', 'CCG-221010', 'CS-6498', 'DB06794', 'NCGC00249893-01', 'AS-76953', 'HY-14270', 'CAS-53882-12-5', 'FT-0627968', 'NS00003900', 'D08139', 'W18254', 'A901322', 'EN300-18563278', 'Q6666510', '{[3-(carboxyformamido)-2-chloro-5-cyanophenyl]carbamoyl}formic acid', '2-[[2-chloro-5-cyano-3-(oxaloamino)phenyl]amino]-2-oxoacetic acid', ""2,2'-[(2-Chloro-5-cyano-1,3-phenylene)diimino]bis-2-oxoacetic acid"", ""2,2'-[(2-Chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxoacetic acid]"", 'WYB', 'Lodoxamide', 'Lodoxamide', '53882-12-5']"	310.994513	-0.5580500000000004	negative	mcedrug	pluskal_fda_drugs_5005_A14_id
GLYMPHUVMRFTFV-QLFBSQMISA-N	GLYMPHUVMRFTFV	CC1CN(C(=O)c2ccc(NC(=O)c3nnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)CC(C)N1	C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3nnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1	ensartinib	['ensartinib', '1370651-20-9', 'Ensartinib (X-396)', 'Ensartinib [INN]', 'SMA5ZS5B22', 'X396', 'C26H27Cl2FN6O3', 'Ensartinib (USAN)', 'ENSARTINIB [USAN]', '3-Pyridazinecarboxamide, 6-amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-(((3R,5S)-3,5-dimethyl-1-piperazinyl)carbonyl)phenyl)', '6-Amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)- N-(4-((3R,5S)-3,5-dimethylpiperazine- 1-carbonyl)phenyl)pyridazine-3-carboxamide', '6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide', 'Ensartinib; X-396', 'X-396(Ensartinib)', 'Ensartinib [USAN:INN]', 'UNII-SMA5ZS5B22', 'ENSARTINIB [WHO-DD]', 'CHEMBL4113131', 'SCHEMBL15131489', 'BDBM179297', 'BCP26265', 'EX-A2941', 'NSC793150', 's8230', 'AKOS040755918', 'CCG-270051', 'DB14860', 'NSC-793150', 'HY-103714', 'CS-0039831', 'C13627', 'D11346', 'US9126947, 18', 'Q27896019', '6-amino-5-((R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-((3R,5S)-3,5-dimethylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide', '6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide', 'Ensartinib hydrochloride', '2137030-98-7', 'Ensartinib dihydrochloride', 'X-396 dihydrochloride', 'X-396 hydrochloride', 'ENSARTINIB 2HCL', 'C2FR6VT1BQ', 'Ensartinib (dihydrochloride)', 'Ensartinib hydrochloride [USAN]', '6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;dihydrochloride', 'Ensartinib hydrochloride (USAN)', '3-Pyridazinecarboxamide, 6-amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-(((3R,5S)-3,5-dimethyl-1-piperazinyl)carbonyl)phenyl)-, hydrochloride (1:2)', '6-Amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)- N-(4-((3R,5S)-3,5-dimethylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide dihydrochloride', 'UNII-C2FR6VT1BQ', 'Ensartinib  dihydrochloride', 'X-396 (dihydrochloride)', 'X-396 HCl', 'CHEMBL4297219', 'Ensartinib (X-396) dihydrochloride', 's2934', 'AKOS040745035', 'BE166448', 'MS-30878', 'CS-0043455', 'D11356', 'D87168', '6-amino-5-[(1R)-1-(2, 6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R, 5S)-3, 5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;dihydrochloride', 'ensartinib', 'Ensartinib (dihydrochloride)', '2137030-98-7']	560.150572	3.331640000000001	positive	mcedrug	pluskal_fda_drugs_5005_A14_id
DHSUYTOATWAVLW-WFVMDLQDSA-N	DHSUYTOATWAVLW	CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(=O)O)C(=O)O	CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O	Cilastatin	['Cilastatin', '82009-34-5', 'Cilastatina', 'Cilastatine', 'Cilastatinum', 'MK-791', 'Cilastatin (INN)', 'MK0791', 'CHEBI:3697', '(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoic acid', 'Cilastatin acid', '141A6AMN38', 'MK 0791', 'Cilastatine [French]', 'Cilastatinum [Latin]', 'CILASTATIN [INN]', 'Cilastatina [Spanish]', 'Cilastatin [INN:BAN]', '(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine', '(Z)-7-(((R)-2-amino-2-carboxyethyl)thio)-2-((S)-2,2-dimethylcyclopropane-1-carboxamido)hept-2-enoic acid', 'Cilastin', '(L)-7-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid', '(Z)-7-((R)-2-Amino-2-carboxy-ethylsulfanyl)-2-[((S)-2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid', 'NCGC00181346-01', 'EINECS 279-875-8', 'Cilastastin', 'UNII-141A6AMN38', 'MFCD00867379', 'MK791', 'CILASTATIN [MI]', '81129-83-1', 'CILASTATIN [VANDF]', 'CHEMBL766', 'CILASTATIN [WHO-DD]', 'SCHEMBL37051', '2-Heptenoic acid, 7-((2-amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-, (R-(R*,S*-(Z)))-', 'BIDD:GT0782', 'GTPL5166', 'DTXSID8048238', 'EX-A4954', 'HY-A0166', 'AC-268', 'BDBM50367502', 'AKOS015962144', 'CS-8177', 'DB01597', '(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid', 'DS-11972', 'NS00000334', 'C01675', 'D07698', 'A840230', 'Q418201', 'SR-01000781260', 'SR-01000781260-3', '(Z)-7-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropyl]carbonylamino]hept-2-enoic acid', '(Z)-7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid', '2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, (2Z)-', 'Cilastatin', 'Cilastatin', '82009-34-5']	358.156243	1.4326000000000003	both	mcedrug	pluskal_fda_drugs_5005_A14_id
XOFYZVNMUHMLCC-ZPOLXVRWSA-N	XOFYZVNMUHMLCC	CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	prednisone	['prednisone', '53-03-2', 'Dehydrocortisone', 'Decortin', 'Deltasone', 'Supercortil', 'Meticorten', 'Orasone', 'Metacortandracin', 'Dacortin', 'Encorton', 'Paracort', '1,2-Dehydrocortisone', 'Ancortone', 'Decortancyl', 'Decortisyl', 'Deltacortisone', 'Deltacortone', 'Prednilonga', 'Prednison', 'Rectodelt', 'Servisone', 'Sterapred', 'Ultracorten', 'Colisone', 'Deltison', 'Lodotra', 'Cortan', 'Liquid Pred', 'Prednicen-M', 'Delta-Dome', 'Di-Adreson', 'Ultracortene', 'Bicortone', 'Cortidelt', 'Dekortin', 'Diadreson', 'Encortone', 'Enkorton', 'Hostacortin', 'Lisacort', 'Panafcort', 'Prednisonum', 'Prednizon', 'Pronison', 'Zenadrid', 'Adasone', 'Cotone', 'Deltra', 'Juvason', 'Nurison', 'Wojtab', 'delta-Cortisone', 'Prednisone Intensol', 'Delta-Cortelan', 'Delta E', 'In-Sone', 'Novoprednisone', 'Cartancyl', 'Dacorten', 'Dellacort', 'Deltisona', 'Econosone', 'Incocortyl', 'Parmenison', 'Pehacort', 'Predeltin', 'Prednicorm', 'Prednicort', 'Prednicot', 'Prednitone', 'Prednovister', 'Retrocortine', 'Fiasone', 'Nisona', 'Presone', 'Winpred', 'delta cortelan', 'Nizon', 'Dellacort A', 'SK-Prednisone', 'Me-Korti', 'Origen Prednisone', '17,21-Dihydroxypregna-1,4-diene-3,11,20-trione', 'Prednisona', 'Prednisone tablets', 'delta-1-Cortisone', 'prednisone anhydrous', 'Deltisone', 'Rayos', 'Prednisonum [INN-Latin]', 'Prednisona [INN-Spanish]', 'Zenadrid (veterinary)', '1-Cortisone', '1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione', 'Fernisone', '1-Dehydrocortisone', '3en3hg4wsw', 'delta(sup 1)-Cortisone', 'delta-1-Dehydrocortisone', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-', 'Lodtra', 'delta(sup 1)-Dehydrocortisone', 'NSC-10023', 'NCI-C04897', 'NSC 10023', 'CCRIS 2646', 'CHEBI:8382', 'U 6020', 'HSDB 3168', 'UNII-VB0R961HZT', 'EINECS 200-160-3', 'VB0R961HZT', 'Deltadehydrocortisone', 'Prednisone(Adasone)', 'Prednidib', 'Panasol', 'Sone', 'DTXSID4021185', 'Zenadrid [veterinary]', 'Apo-Prednisone', 'AI3-52939', 'Deltacortene', 'MFCD00003608', 'Prednisone [USP:INN:BAN]', 'DTXCID701185', '.delta.-Cortisone', 'NSC10023', '.delta.1-Cortisone', '(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione', '(8S,9S,10R,13S,14S,17R)-17-Hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(6H)-dione', 'NCGC00090766-01', 'Precort', 'PREDNISONE (IARC)', 'PREDNISONE [IARC]', 'Prednisonum (INN-Latin)', '.delta.1-Dehydrocortisone', 'Prednisona (INN-Spanish)', 'Meticorten (Veterinary)', 'PREDNISONE (MART.)', 'PREDNISONE [MART.]', 'PREDNISONE (USP-RS)', 'PREDNISONE [USP-RS]', 'Prednisone (USP:INN:BAN)', 'PREDNISONE (EP MONOGRAPH)', 'PREDNISONE [EP MONOGRAPH]', 'PREDNISONE (USP MONOGRAPH)', 'PREDNISONE [USP MONOGRAPH]', 'PREDNISONE TABLETS (USP-RS)', 'PREDNISONE TABLETS [USP-RS]', 'delta1-Cortisone', 'SMR000718760', 'SMR001227202', 'Delta E.', 'PREDNISOLONE IMPURITY B (EP IMPURITY)', 'PREDNISOLONE IMPURITY B [EP IMPURITY]', 'delta1-Dehydrocortisone', 'delta(Sup1)-Cortisone', 'MLS002638114', 'Predicorten', 'Ofisolona', 'Predicor', 'Promifen', '1,4-Pregnadiene-17-alpha,21-diol-3,11,20-trione', 'Pred', 'Meprosona-F', '.delta.sone', 'Panasol-S', '.delta.-Cortone', '.delta.-Cortelan', 'Perrigo Prednisone', 'CAS-53-03-2', 'Delta 1-Cortisone', 'Prestwick_405', '.delta. E', '.delta.-E', 'Prednisonum (Latin)', 'KETEOCORT', 'PRECORTAL', 'Prednisone (Adasone)', 'DELTRA PRENOVIS', '1, 2-Dehydrocortisone', 'Prednisone, >=98%', 'PREDNISONE [MI]', 'PREDNISONE [INN]', 'Prestwick0_000077', 'Prestwick1_000077', 'Prestwick2_000077', 'Prestwick3_000077', 'PREDNISONE [HSDB]', '.delta.(sup1)-Cortisone', 'P1276', 'PREDNISONE [VANDF]', 'CHEMBL635', 'DELTA(1)-CORTISONE', 'SCHEMBL3288', 'PREDNISONE [WHO-DD]', 'BSPBio_000293', 'MLS001061265', 'MLS001304073', 'MLS001335907', 'MLS001335908', 'MLS002154191', 'MLS002207083', 'MLS002548880', 'SPBio_002214', 'BPBio1_000323', 'GTPL7096', 'MEGxm0_000443', 'NCI-CO4897', 'PREDNISONE [GREEN BOOK]', '17alpha,21-Dihydroxy-1,4-pregnadiene-3,11,20-trione', 'PREDNISONE [ORANGE BOOK]', 'ACon0_000082', 'ACon1_000297', 'A07EA03', 'H02AB07', 'HMS1568O15', 'HMS2090J13', 'HMS2095O15', 'HMS2231I24', 'HMS3039K07', 'HMS3259I09', 'HMS3712O15', 'HMS3884C04', '1,21-diol-3,11,20-trione', 'BCP09049', 'HY-B0214', 'Pregna-1,4-diene-3,11,20-trione monohydrate, 17,21-dihydroxy-', 'Tox21_111014', 'Tox21_201564', 'Tox21_300196', 'BDBM50550126', 'LMST02030180', 's1622', 'AKOS005267096', 'AKOS007930684', 'Tox21_111014_1', 'CCG-220077', 'DB00635', 'NC00475', 'NCGC00090766-02', 'NCGC00090766-03', 'NCGC00090766-04', 'NCGC00090766-05', 'NCGC00090766-07', 'NCGC00254096-01', 'NCGC00259113-01', 'Prednisone, tested according to Ph.Eur.', 'AC-11112', 'AS-11685', 'NCI60_000008', 'NS00007844', 'Pregna-1,11,20-trione, 17,21-hydroxy-', 'EN300-52605', 'Pregna-1,11,20-trione, 17,21-dihydroxy-', 'C07370', '1,2-DEHYDROCORTISONE DELTA (1)-CORTISONE', 'Q424972', 'SR-01000837536', 'SR-01000837536-3', 'BRD-K85883481-001-04-2', 'BRD-K85883481-001-08-3', 'BRD-K85883481-001-25-7', '17alpha,21-dihydroxypregna-1,4-diene-3,11,20-trione', 'WLN: L E5 B666 CV OV AHTTT&J A1 E1 FV1Q FQ', 'Z756390288', 'Prednisone, British Pharmacopoeia (BP) Reference Standard', 'Prednisone, European Pharmacopoeia (EP) Reference Standard', 'Prednisone, United States Pharmacopeia (USP) Reference Standard', 'Prednisone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Prednisone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Prednisone, pharmaceutical secondary standard; traceable to USP, PhEur and BP', '(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione', '(8S,10R,13S,17R)-17-Hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,11-dione', 'prednisone', 'Prednisone', '53-03-2']	358.178024	1.7658	both	mcedrug	pluskal_fda_drugs_5005_A15_id
YCWSUKQGVSGXJO-NTUHNPAUSA-N	YCWSUKQGVSGXJO	O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1	O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1	Nifuroxazide	"['Nifuroxazide', '965-52-6', 'Nifuroxazid', 'Dicoferin', 'Diarlidan', 'NSC-759261', 'PM5LI0P38J', 'RC-27109', 'MLS000069620', ""4-Hydroxy-N'-((5-nitrofuran-2-yl)methylene)benzohydrazide"", 'Ercefuryl', 'p-Hydroxybenzoic acid 5-nitrofurfurylidene hydrazide', 'Nifuroxazide (INN)', 'Nifuroxazida', 'Nifuroxazidum', '4-hydroxy-N-[(E)-(5-nitro-2-furyl)methyleneamino]benzamide', 'Ercefurol', 'SMR000058185', 'NIFUROXAZIDE [INN]', 'SJ000287313', 'DTXCID2025343', 'Benzoic acid, 4-hydroxy-, 2-[(5-nitro-2-furanyl)methylene]hydrazide', 'Nifuroxazidum [INN-Latin]', 'Nifuroxazida [INN-Spanish]', 'CCRIS 5490', 'RC 27109', 'p-Hydroxybenzoic acid (5-nitrofurfurylidene)hydrazide', 'R.C. 27-109', 'EINECS 213-522-0', 'UNII-PM5LI0P38J', 'DTXSID4045343', 'BRN 1352180', 'Diaryl', 'Nifuroxazide [INN:BAN:DCF]', 'MFCD00079482', ""4-Hydroxy-N'-(5-nitrofurfuryliden)benzhydrazid"", '5-Nitro-2-furaldehyde p-hydroxybenzoylhydrazone', 'NCGC00016554-01', 'CAS-965-52-6', 'Prestwick_874', ""(Nitro-5' furfurylidene-2') hydroxy-4 benzhydrazide"", 'Opera_ID_40', ""(Nitro-5' furfurylidene-2') hydroxy-4 benzhydrazide [French]"", 'BENZOIC ACID, p-HYDROXY-, (5-NITROFURFURYLIDENE)HYDRAZIDE', 'Prestwick2_000555', 'Prestwick3_000555', 'BSPBio_000629', 'NIFUROXAZIDE [MART.]', 'NIFUROXAZIDE [WHO-DD]', 'SCHEMBL542542', 'SCHEMBL543480', 'BPBio1_000693', 'CHEMBL244888', 'SCHEMBL14608895', 'CHEBI:94556', 'CHEBI:135136', 'YCWSUKQGVSGXJO-NTUHNPAUSA-N', ""4-hydroxy-N'-[(5-nitrofuran-2-yl)methylidene]benzohydrazide"", 'HMS1569P11', 'HMS2096P11', 'HMS3713P11', 'NIFUROXAZIDE [EP IMPURITY]', 'Pharmakon1600-01505788', 'NIFUROXAZIDE [EP MONOGRAPH]', 'HY-B1436', 'Tox21_110491', 'BDBM50396177', 'NSC759261', 's4182', 'AKOS000483758', 'Tox21_110491_1', 'AC-8713', 'CCG-213989', 'CS-4918', 'DB13855', 'NSC 759261', 'NCGC00179496-04', 'AS-13310', 'BIM-0014420.P001', 'SBI-0014420.P002', 'AB00513861', 'D07111', 'AB00513861_02', 'AB00513861_03', 'EN300-1692886', 'Nifuroxazide, VETRANAL(TM), analytical standard', 'A845610', 'EN300-21037331', 'W-100139', 'BRD-K68188368-001-03-7', 'Z49615787', ""4-hydroxy-N'-[(1E)-(5-nitro-2-furyl)methylene]benzohydrazide"", 'Nifuroxazide, European Pharmacopoeia (EP) Reference Standard', ""4-hydroxy-N'-[(1E)-(5-nitrofuran-2-yl)methylidene]benzohydrazide"", 'Benzoic acid, 4-hydroxy-, [(1E)-(5-nitro-2-furanyl)methylene]hydrazide', 'Nifuroxazide', 'Nifuroxazide', '965-52-6']"	275.05422	0.7048599999999998	both	mcedrug	pluskal_fda_drugs_5005_A15_id
JTWOMNBEOCYFNV-NFFDBFGFSA-N	JTWOMNBEOCYFNV	CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	azlocillin	['azlocillin', '37091-66-0', 'Azlocilina', 'Azlocilline', 'Azlocillinum', 'Azlin', 'Azlocilina [INN-Spanish]', 'Azlocilline [INN-French]', 'Azlocillinum [INN-Latin]', 'CHEBI:2956', 'Azlocillin sodium salt', 'HUM6H389W0', 'J01CA09', 'NSC-758227', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '37091-65-9', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((R)-2-(2-oxo-1-imidazolidinecarboxamido)-2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((R)-2-(2-oxoimidazolidine-1-carboxamido)-2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Azlocillin (USAN/INN)', 'UNII-HUM6H389W0', 'Azlocillin [USAN:INN:BAN]', '(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(((2R)-2-(((2-OXOIMIDAZOLIDIN-1-YL)CARBONYL)AMINO)-2-PHENYLACETYL)AMINO)-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(R)-2-(2-oxo-1-imidazolidinecarboxamido)-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'EINECS 253-348-2', 'AZLOCILLIN [MI]', 'AZLOCILLIN [INN]', 'Prestwick3_000821', 'AZLOCILLIN [USAN]', 'AZLOCILLIN [VANDF]', 'Epitope ID:141185', '6-((R)-2-(2-Oxoimidazolidin-1-carboxamido)-2-phenylacetamido)penicillansaeure', 'AZLOCILLIN [MART.]', 'AZLOCILLIN [WHO-DD]', 'CHEMBL1537', 'SCHEMBL34150', 'BSPBio_000741', 'BPBio1_000817', 'DTXSID1022639', 'GTPL12260', 'HY-B0529', 'AKOS025402328', 'AC-8140', 'DB01061', 'DS-3291', 'NSC 758227', '2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid', 'CS-0009500', 'NS00099144', 'C06839', 'D02339', 'D81792', 'EN300-7382797', 'A823527', 'Q510154', 'BRD-K60663764-236-02-1', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2S)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;Azlocillin', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-7-OXO-6-(((((2-OXO-1-IMIDAZOLIDINYL)CARBONYL)AMINO)PHENYLACETYL)AMINO)-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((((2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-, (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[[[((R)-2-oxo-1-imidazolidinyl)carbonyl]amino]phenylacetyl]amino]-, (2S,5R,6R)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[[[[(2-oxo-1-imidazolidinyl)carbonyl]amino]phenylacetyl]amino]-, [2S-[2a,5a,6b(S*)]]-', 'Azlocillin (sodium salt)', 'azlocillin', 'Azlocillin (sodium salt)', '37091-65-9']	461.136904	0.0394900000000008	both	mcedrug	pluskal_fda_drugs_5005_A15_id
GMHKMTDVRCWUDX-UHFFFAOYSA-N	GMHKMTDVRCWUDX	CCC1(c2ccccc2)NC(=O)N(C)C1=O	CCC1(c2ccccc2)NC(=O)N(C)C1=O	MEPHENYTOIN	['MEPHENYTOIN', 'Methoin', 'Mesantoin', '50-12-4', 'Methylphenetoin', 'Phenantoin', 'Epiazin', 'Methyl hydantoin', 'Insulton', 'Sedantoin', 'Sedantoinal', 'Triantoin', 'Metydan', 'Sacerno', 'Fenantoin', '5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione', 'Epilan', 'Phenylethylmethylhydantoin', 'Mephenytoinum', 'Mesontoin', '3-Ethylnirvanol', '(+/-)-Mephenytoin', 'mephentoin', 'Mefenitoina', 'Mephenetoinum', 'Mephenytoine', '5-Ethyl-3-methyl-5-phenylhydantoin', '3-Methyl-5,5-phenylethylhydantoin', '3-Methyl-5-ethyl-5-phenylhydantoin', 'NSC-34652', '2,4-Imidazolidinedione, 5-ethyl-3-methyl-5-phenyl-', '5-Ethyl-3-methyl-5-phenyl-2,4-imidazolidinedione', 'Hydantoin, 5-ethyl-3-methyl-5-phenyl-', '5-Ethyl-3-methyl-5-phenylimidazolidin-2,4-dione', 'Mefenitoina [INN-Spanish]', 'Mephenytoine [INN-French]', 'Mephenytoinum [INN-Latin]', '5-Ethyl-5-fenyl-3-methylhydantoin', '5-Ethyl-3-methyl-5-phenyl-2,4(3H,5H)-imidazoledione', 'rac-Mephenytoin', 'HSDB 3581', 'EINECS 200-012-8', 'NSC 34652', 'UNII-R420KW629U', 'l-Mephenytoin', 'BRN 0017282', 'R420KW629U', '3-Methyl-5,5-ethylphenylhydantoin', 'NSC34652', 'ETHYLMETHYLHYDANTOIN', '50-12-4 (racemic)', 'CHEBI:6757', 'Mefenetoin', 'Mesdontoin', 'DTXSID9023257', 'Methyl Phenetoin', 'Mephenytoin [USAN:USP:INN:BAN]', 'Sedantional', 'Gerot-epilan', '(+/-)-5-Ethyl-3-methyl-5-phenylhydantoin', 'Mefenitoina (INN-Spanish)', 'Mephenytoine (INN-French)', 'Mephenytoinum (INN-Latin)', 'Phenetoin, Methyl', 'MEPHENYTOIN (MART.)', 'MEPHENYTOIN [MART.]', '(+/-)-5-Ethyl-3-methyl-5-phenyl-2,4-imidazolidinedione', 'MEPHENYTOIN (USP IMPURITY)', 'MEPHENYTOIN [USP IMPURITY]', 'Mephenytoin (USAN:USP:INN:BAN)', 'DL-Mephenytoin', 'Mesantoin (TN)', '(-)-5-Ethyl-3-methyl-5-phenylhydantoin', '5-Ethyl-5-fenyl-3-methylhydantoin [Czech]', 'SR-05000001478', 'Mephenytoin (USP/INN)', '5 Ethyl 3 Methyl 5 Phenylhydantoin', '(+-)-5-Ethyl-3-methyl-5-phenylhydantoin', '()-Mephenytoin', '3-Methyl-5, 5-ethylphenylhydantoin', 'l-3-Methyl-5-ethyl-5-phenylhydantoin', 'Spectrum_001494', 'MEPHENYTOIN [MI]', 'Prestwick0_001108', 'Prestwick1_001108', 'Prestwick2_001108', 'Prestwick3_001108', 'Spectrum4_001094', 'MEPHENYTOIN [INN]', 'MEPHENYTOIN [HSDB]', 'MEPHENYTOIN [USAN]', 'CHEMBL861', 'MEPHENYTOIN [VANDF]', 'Oprea1_289074', 'SCHEMBL21766', 'BSPBio_001216', 'KBioGR_001508', 'KBioSS_001974', 'MEPHENYTOIN [WHO-DD]', 'MLS002154157', 'DivK1c_000937', 'SPBio_003088', 'BPBio1_001338', 'DTXCID003257', 'GTPL7223', 'NIOSH/MU2276000', 'HMS502O19', 'KBio1_000937', 'KBio2_001974', 'KBio2_004542', 'KBio2_007110', 'MEPHENYTOIN [ORANGE BOOK]', 'N03AB04', 'NINDS_000937', '2,4-Imidazolidinedione, 5-ethyl-3-methyl-5-phenyl-, (+-)-', 'GLXC-27003', 'HMS1571M18', 'HMS2089J22', 'HMS2098M18', 'HMS2230E21', 'HMS3369F15', 'HMS3715M18', '2, 5-ethyl-3-methyl-5-phenyl-', 'HY-B1184', 'Mephenytoin 1.0 mg/ml in Methanol', 'BDBM50103593', 'MFCD00022407', 'WLN: T5MVNV EHJ C1 E2 ER', 'AKOS015962176', 'CCG-213191', 'CS-4793', 'DB00532', 'IDI1_000937', 'NCGC00165924-01', 'NCGC00165924-02', 'AC-15964', 'AS-56694', 'SMR001233457', 'SY068296', 'AB00052368', 'MU22760000', 'NS00008986', '(.+/-.)-5-Ethyl-3-methyl-5-phenylhydantoin', '3-METHYL-5,5-PHENYLETHYLMETHYLHYDANTOIN', 'BIM-0051837.0001', 'D00375', 'EN300-697588', 'AB00052368-07', 'AB00052368_08', 'Hydantoin, 5-ethyl-3-methyl-5-phenyl-, (-)-', '5-Ethyl-3-methyl-5-phenyl-2,5H)-imidazoledione', '5-ethyl-3-methyl-5-phenyl-imidazolidine-2,4-dione', 'Q1175385', 'SR-05000001478-1', 'SR-05000001478-3', '2, 4-Imidazolidinedione, 5-ethyl-3-methyl-5-phenyl-', 'BRD-A83937277-001-03-0', 'Z53843610', '4-ethyl-2-hydroxy-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-5-one', 'Mephenytoin, United States Pharmacopeia (USP) Reference Standard', '2,4-IMIDAZOLIDINEDIONE, 5-ETHYL-3-METHYL-5-PHENYL-, (+/-)-', 'MEPHENYTOIN', 'Mephenytoin', '50-12-4']	218.105528	1.4187900000000002	missing	mcedrug	pluskal_fda_drugs_5005_A15_id
OUDSBRTVNLOZBN-UHFFFAOYSA-N	OUDSBRTVNLOZBN	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	tolazamide	"['tolazamide', '1156-19-0', 'Tolinase', 'Norglycin', 'Tolanase', 'Tolazolamide', 'Diabewas', 'Tolazamida', 'Tolazamidum', '1-(Hexahydro-1-azepinyl)-3-p-tolylsulfonylurea', 'U-17835', ""N-(p-Toluenesulfonyl)-N'-hexamethyleniminourea"", 'NSC-70762', '1-(Hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)urea', 'NCI-C03327', '4-(p-Tolylsulfonyl)-1,1-hexamethylenesemicarbazide', 'CCRIS 591', 'U 17835', 'Tolazamidum [INN-Latin]', 'Tolazamida [INN-Spanish]', 'EINECS 214-588-3', 'Urea, 1-(hexahydroazepin-1-yl)-3-p-tolylsulfonyl-', 'BRN 1323565', 'HSDB 3192', 'Urea, 1-(hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)-', '1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea', 'Benzenesulfonamide, N-[[(hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methyl-', 'N-(azepan-1-ylcarbamoyl)-4-methylbenzenesulfonamide', 'UNII-9LT1BRO48Q', '9LT1BRO48Q', 'NSC 70762', 'CHEBI:9613', 'DTXSID3021358', 'AI3-50826', 'Benzenesulfonamide, N-(((hexahydro-1H-azepin-1-yl)amino)carbonyl)-4-methyl-', 'NSC70762', 'N-(((Hexahydro-1H-azepin-1-yl)-amino)carbonyl)-4-methylbenzenesulfonamide', 'MLS000028534', '1-(Hexahydro-1H-azepin-1-yl)-3-(p-toluenesulfonyl)urea', 'DTXCID401358', 'N-[(azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide', '5-20-04-00062 (Beilstein Handbook Reference)', 'Benzenesulfonamide, N-(((hexahydro-1H-azepin-1-yl)-amino)carbonyl)-4-methyl-', 'Tolazamide [USAN:USP:INN:BAN:JAN]', 'NCGC00016009-10', 'SMR000058290', 'CAS-1156-19-0', 'Tolazamidum (INN-Latin)', 'Tolazamida (INN-Spanish)', 'N-(((hexahydro-1H-azepin-1-yl)amino)carbonyl)-4-methylbenzenesulfonamide', 'TOLAZAMIDE (MART.)', 'TOLAZAMIDE [MART.]', 'TOLAZAMIDE (USP-RS)', 'TOLAZAMIDE [USP-RS]', '1-(((((4-Methylphenyl)sulfonyl)amino)carbonyl)amino)azepane', '1-(4-Methylphenylsulfonyl)-3-(hexahydro-1H-azepin-1-yl)urea', 'TOLAZAMIDE (USP MONOGRAPH)', 'TOLAZAMIDE [USP MONOGRAPH]', 'N-[[(Hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methylbenzenesulfonamide', 'Tolazamide (USAN:USP:INN:BAN:JAN)', 'Tolinase (TN)', 'TOLBUTAMIDE IMPURITY C (EP IMPURITY)', 'TOLBUTAMIDE IMPURITY C [EP IMPURITY]', 'SR-01000003105', '1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide', 'Tolazamid', '1-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]azepane', 'Ronase', 'N-{[(hexahydro-1H-azepin-1-yl)-amino]carbonyl}-4-methylbenzenesulfonamide', 'Prestwick_865', 'Spectrum_001269', 'TOLAZAMIDE [MI]', 'TOLAZAMIDE [INN]', 'TOLAZAMIDE [JAN]', 'Opera_ID_1740', 'Prestwick0_000554', 'Prestwick1_000554', 'Prestwick2_000554', 'Prestwick3_000554', 'Spectrum2_001449', 'Spectrum3_001473', 'Spectrum4_000240', 'Spectrum5_001204', 'Lopac-T-2408', 'TOLAZAMIDE [HSDB]', 'TOLAZAMIDE [USAN]', 'TOLAZAMIDE [VANDF]', 'CHEMBL817', 'T 2408', '3-azepan-1-yl-1-(4-methylphenyl)sulfonyl-urea', 'NCIOpen2_008361', 'TOLAZAMIDE [WHO-DD]', 'CBiol_001918', 'Lopac0_001195', 'Oprea1_061180', 'SCHEMBL34417', 'BSPBio_000627', 'BSPBio_001505', 'BSPBio_003025', 'KBioGR_000225', 'KBioGR_000939', 'KBioSS_000225', 'KBioSS_001749', 'Tolazamide (JAN/USP/INN)', '1-(azepan-1-yl)-3-(4-methylbenzenesulfonyl)urea', 'MLS001076161', 'DivK1c_000212', 'SPECTRUM1501201', 'SPBio_001317', 'SPBio_002548', 'BPBio1_000691', 'GTPL6847', 'NCI-CO3327', 'WLN: T7NTJ AMVMSWR D1', 'TOLAZAMIDE [ORANGE BOOK]', 'BCBcMAP01_000061', 'HMS500K14', 'KBio1_000212', 'KBio2_000225', 'KBio2_001749', 'KBio2_002793', 'KBio2_004317', 'KBio2_005361', 'KBio2_006885', 'KBio3_000449', 'KBio3_000450', 'KBio3_002525', 'A10BB05', 'NINDS_000212', 'OUDSBRTVNLOZBN-UHFFFAOYSA-N', 'Bio1_000204', 'Bio1_000693', 'Bio1_001182', 'Bio2_000225', 'Bio2_000705', 'HMS1361L07', 'HMS1569P09', 'HMS1791L07', 'HMS1921P19', 'HMS1989L07', 'HMS2089L10', 'HMS2092L09', 'HMS2096P09', 'HMS2232L21', 'HMS3259O18', 'HMS3263P11', 'HMS3369L04', 'HMS3402L07', 'HMS3713P09', 'inverted exclamation markY96%(T)', 'Pharmakon1600-01501201', 'BCP23550', 'HY-B0920', 'Tox21_110281', 'Tox21_201507', 'Tox21_300416', 'Tox21_501195', 'CCG-39178', 'MFCD00083504', 'NSC758149', 'AKOS015913823', 'Tox21_110281_1', 'DB00839', 'KS-1438', 'LP01195', 'NC00590', 'NSC-758149', 'SDCCGSBI-0051162.P004', 'Benzenesulfonamide, {N-[[(hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methyl-}', 'IDI1_000212', 'IDI1_033975', 'NCGC00016009-01', 'NCGC00016009-02', 'NCGC00016009-03', 'NCGC00016009-04', 'NCGC00016009-05', 'NCGC00016009-06', 'NCGC00016009-07', 'NCGC00016009-08', 'NCGC00016009-09', 'NCGC00016009-11', 'NCGC00016009-12', 'NCGC00016009-13', 'NCGC00016009-14', 'NCGC00016009-15', 'NCGC00016009-16', 'NCGC00016009-17', 'NCGC00016009-19', 'NCGC00016009-24', 'NCGC00023701-03', 'NCGC00023701-04', 'NCGC00023701-05', 'NCGC00023701-06', 'NCGC00023701-07', 'NCGC00023701-08', 'NCGC00023701-09', 'NCGC00023701-10', 'NCGC00254501-01', 'NCGC00259058-01', 'NCGC00261880-01', '1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea', 'SBI-0051162.P003', 'AB00052247', 'EU-0101195', 'FT-0675268', 'NS00007143', 'SW196991-3', 'C71499', 'D00379', 'AB00052247-15', 'AB00052247_16', 'AB00052247_17', 'A921617', '1-(azepan-1-yl)-3-[(4-methylbenzene)sulfonyl]urea', '3-(Azepan-1-yl)-1-(4-methylphenyl)Sulfonyl-Urea', 'Q7814101', 'SR-01000003105-2', 'SR-01000003105-4', 'SR-01000003105-5', 'SR-01000003105-8', 'W-109110', 'BRD-K32164935-001-06-8', 'BRD-K32164935-001-17-5', 'BRD-K32164935-001-28-2', 'F2173-1137', 'Z1575267190', '1-[(([(4-Methylphenyl)sulfonyl]amino)carbonyl)amino]azepane #', 'Tolazamide, United States Pharmacopeia (USP) Reference Standard', 'Benzenesulfonamide, N-[[(hexahydro-1-azepinyl)amino]carbonyl]-4-methyl-', 'BENZENESULFONAMIDE, N,((HEXAHYDRO-1H-AZEPIN-1-YL)AMINO)CARBONYL)-4-METHYL-', 'tolazamide', 'Tolazamide', '1156-19-0']"	311.130363	1.6111999999999995	both	mcedrug	pluskal_fda_drugs_5005_A15_id
OJMMVQQUTAEWLP-KIDUDLJLSA-N	OJMMVQQUTAEWLP	CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1	lincomycin	['lincomycin', '154-21-2', 'Lincolnensin', 'Cillimycin', 'Lincomycinum', 'Jiemycin', 'Lincomicina', 'Lincomycin A', 'Lincomycine', 'Bactramycin', 'Lincorex', 'Lincomycin (USAN/INN)', 'UNII-BOD072YW0F', 'BOD072YW0F', 'CHEMBL1447', 'Lincolcina', 'CHEBI:6472', 'U-10149', 'HSDB 3109', 'U 10,149A', 'EINECS 205-824-6', 'Lincocin', 'Lincomycine [INN-French]', 'Lincomycinum [INN-Latin]', 'Lincomicina [INN-Spanish]', 'BRN 0707677', 'U-10,149', '(2S,4R)-N-((1R,2R)-2-hydroxy-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide', 'DTXSID3023215', 'Frademicina', 'D-erythro-alpha-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, (2S-trans)-', 'LCM', 'Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside', 'Lincomycine (INN-French)', 'Lincomycinum (INN-Latin)', 'Lincomicina (INN-Spanish)', 'LINCOMYCIN (MART.)', 'LINCOMYCIN [MART.]', 'Lincomyocin', '(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide', 'D-erythro-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, trans-alpha-', 'Methyl 6,8-dideoxy-6-(1-methyl-4-propyl-2-pyrrolidinecarboxamido)-1-thio-D-erythro-D-galacto-octopyranoside (alpha-form)', 'LINCOMYCIN (USP IMPURITY)', 'LINCOMYCIN [USP IMPURITY]', '(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide', 'D-erythro-alpha-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-((((2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-', 'Lincomycin, (2S-cis)-Isomer', 'Lincomycine [French]', 'U10149A', 'AC1MHD7X', 'CLINDAMYCIN PHOSPHATE IMPURITY A (EP IMPURITY)', 'CLINDAMYCIN PHOSPHATE IMPURITY A [EP IMPURITY]', 'Linocin', 'Lincomycin [USAN:INN:BAN]', 'L-Mycin', 'Lincomycin,(S)', '3QB', 'METHYL 6,8-DIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYLPYRROLIDIN-2-YL)CARBONYL)AMINO)-1-THIO-D-ERYTHRO-alpha-D-GALACTO-OCTOPYRANOSIDE', 'methyl 6,8-dideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside', 'methyl 6,8-dideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-D-erythro-alpha-D-galacto-octopyranoside', 'LincoMed 300', 'NSC70731', 'LINCOMYCIN [MI]', 'LINCOMYCIN [INN]', 'LINCOMYCIN [HSDB]', 'LINCOMYCIN [USAN]', 'LINCOMYCIN [VANDF]', 'Lincomycin Injectable 30%', 'Lincomycin Injectable, USP', 'SCHEMBL4010', 'LINCOMYCIN [WHO-DD]', 'DTXCID003215', 'LINCOMYCIN [GREEN BOOK]', 'LINCOMYCIN [ORANGE BOOK]', 'GTPL10941', 'J01FF02', 'OJMMVQQUTAEWLP-KIDUDLJLSA-N', 'HMS2089A13', 'LINCOMIX 20, LINCOMIX 50', 'Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-.alpha.-D-galacto-octopyranoside', 'BDBM50335522', '(2S-trans)-Methyl 6,8-dideoxy-6-', 'AKOS015951392', 'CCG-208231', 'DB01627', 'SMP1_000178', '(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide', 'HY-117660', 'CS-0066775', 'NS00000025', 'C06812', 'D00223', 'EN300-118720', 'U10149', 'AB01275426-01', 'CLINDAMYCIN HYDROCHLORIDE IMPURITY A [IP]', 'Lincomycin, Antibiotic for Culture Media Use Only', 'Q423428', 'U 10149', 'W-109518', 'BRD-K49384696-003-01-9', 'U 10,1499', 'LINCOMYCIN 100, LINCOMYCIN 25, LINCOMYCIN 300', 'Z1515385088', 'CLINDAMYCIN HYDROCHLORIDE IMPURITY A [EP IMPURITY]', '(2S,4R)-N-((1R,2R)-2-hydroxy-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide', '(2S,4R)-N-((1S)-2-hydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide', '(2S-TRANS)-METHYL 6,8-DIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE', '1-Methyl-4-propyl-pyrrolidine-2-carboxylic acid [2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro-pyran-2-yl)-propyl]-amide', 'D-Erythro-.alpha.-D-gluco-octopyranoside, methyl 6,8-dideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-', 'D-ERYTHRO-ALPHA-D-GALACTO-OCTOPYRANOSIDE, METHYL 6,8-DIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, TRANS- ALPHA-', 'D-ERYTHRO-D-GALACTO-OCTOPYRANOSIDE, METHYL 6,8-DIDEOXY-6-(1-METHYL-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-, TRANS- ALPHA', 'Methyl (5r)-5-[(1r,2r)-2-Hydroxy-1-{[(4r)-1-Methyl-4-Propyl-L-Prolyl]amino}propyl]-1-Thio-Beta-L-Arabinopyranoside', 'METHYL 6,8-DIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYLPYRROLIDIN-2-YL)CARBONYL)AMINO)-1-THIO-D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE', 'Lincomycin (hydrochloride monohydrate)', '7179-49-9', 'lincomycin', 'Lincomycin (hydrochloride monohydrate)', '7179-49-9']	406.213758	-0.856999999999998	both	mcedrug	pluskal_fda_drugs_5005_A15_id
HAYYBYPASCDWEQ-UHFFFAOYSA-N	HAYYBYPASCDWEQ	CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1	CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1	Entrectinib	['Entrectinib', '1108743-60-7', 'RXDX-101', 'Rozlytrek', 'NMS-E628', 'Entrectinib (RXDX-101)', 'entrectinibum', 'Entrectinib(rxdx-101)', 'UNII-L5ORF0AN1I', 'L5ORF0AN1I', 'RXDX 101', 'N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((tetrahydro-2H-pyran-4-yl)amino)benzamide', 'Benzamide, N-(5-((3,5-difluorophenyl)methyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-((tetrahydro-2H-pyran-4-yl)amino)-', 'N-(5-(3,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide', 'N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide', 'N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide', 'Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]-', 'N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide', 'Entrectinib [INN]', 'Entrectinib [USAN:INN]', 'RXDX101', 'Rozlytrek (TN)', 'N-(5-((3,5-Difluorophenyl)methyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-((oxan-4-yl)amino)benzamide', 'N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide', 'N-[5-(3,5-difluorobenzyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide', 'YMX', 'Entrectinib, 95%', 'RG 6268', 'Kinome_2659', 'ENTRECTINIB [MI]', 'ENTRECTINIB [JAN]', 'Entrectinib; NMS-E628', 'ENTRECTINIB [USAN]', 'ENTRECTINIB [WHO-DD]', 'Entrectinib (JAN/USAN/INN)', 'GTPL8290', 'SCHEMBL3512601', 'CHEMBL1983268', 'NMS-E 628', 'ENTRECTINIB [ORANGE BOOK]', 'L01XE56', 'C31H34F2N6O2', 'CHEBI:195558', 'HAYYBYPASCDWEQ-UHFFFAOYSA-N', 'NMS-E628;RXDX-101', 'DTXSID101026450', 'HMS3886H21', 'BCP16174', 'EX-A2261', 'MFCD28129099', 'NSC774769', 'NSC800095', 'RG6268', 's7998', 'AKOS030632786', 'CCG-270048', 'DB11986', 'NSC-774769', 'NSC-800095', 'RG-6268', 'SB17194', 'NCGC00484067-01', 'NCGC00484067-02', 'NCGC00484067-03', 'AC-31286', 'AS-75092', 'HY-12678', 'FT-0736318', 'NS00072566', 'D10926', 'EN300-7376549', 'A856078', 'Q25323953', 'RXDX101; RXDX 101; RXDX-101; NMS E628; NMS-E628;NMS E628', 'N-[5-(3,5-Difluoro-benzyl)-1H-indazol-3-yl]-4-(4-methyl-piperazin-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzamide', 'N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(tetrahydropyran-4-ylamino)benzamide', 'N-[5-[[3,5-bis(fluoranyl)phenyl]methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide', 'N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide', 'Entrectinib', 'Entrectinib', '1108743-60-7']	560.271131	3.2925200000000023	both	mcedrug	pluskal_fda_drugs_5005_A15_id
OLVCFLKTBJRLHI-AXAPSJFSSA-N	OLVCFLKTBJRLHI	Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1	Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	cefamandole	['cefamandole', 'Cefadole', '34444-01-4', 'CEPHAMANDOLE', 'Cefamandol', 'Cephadole', 'Cefamandolum', 'L-Cefamandole', 'Compound 83405', 'CHEBI:3480', '(6R,7R)-7-(R)-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid', '5CKP8C2LLI', '(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'COMPOUND-83405', '(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'J01DC03', 'Kefdole', '7-D-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid', 'Kefamandol', 'Mancef', '(6R,7R)-7-((R)-2-hydroxy-2-phenylacetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '30034-03-8', 'UNII-5CKP8C2LLI', 'Cefamandol [INN-Spanish]', 'Cefamandole (USAN/INN)', 'Cefamandolum [INN-Latin]', 'free form', 'Cefamandole [USAN:INN:BAN]', '(6R,7R)-7-(R)-Mandelamido-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((hydroxyphenylacetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7beta(R*)))-', 'EINECS 252-030-0', 'BRN 0598510', 'CEFAMANDOLE [MI]', 'Prestwick0_000747', 'Prestwick1_000747', 'Prestwick2_000747', 'Prestwick3_000747', 'CEFAMANDOLE [INN]', 'CEFAMANDOLE [USAN]', 'Epitope ID:141490', 'CEFAMANDOLE [VANDF]', 'CEFAMANDOLE [MART.]', 'CHEMBL1146', 'SCHEMBL37287', 'BSPBio_000734', 'CEFAMANDOLE [WHO-DD]', 'SPBio_002673', 'BPBio1_000808', 'DTXSID7022750', 'GTPL12210', 'OLVCFLKTBJRLHI-AXAPSJFSSA-N', 'HY-B1128', 'BDBM50350468', 'AKOS025401365', 'AC-1294', 'CS-4724', 'DB01326', '(6R,7R)-7-[[(2R)-2-hydroxy-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid', 'NS00002796', 'C06879', 'D02344', 'Cefamandole, Antibiotic for Culture Media Use Only', 'EN300-19734690', 'Q2601530', 'W-106736', 'BRD-K27130738-236-03-4', '(6R,7R)-7-((R)-2-hydroxy-2-phenylacetamido)-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((HYDROXYPHENYLACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, (6R-(6.ALPHA.,7.BETA.(R*)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, 6R,7R)-', 'Cefamandole (sodium)', 'cefamandole', 'Cefamandole (sodium)', '30034-03-8']	462.07801	-0.3883199999999989	positive	mcedrug	pluskal_fda_drugs_5005_A16_id
JVHXJTBJCFBINQ-ADAARDCZSA-N	JVHXJTBJCFBINQ	CCOc1ccc(Cc2c(Cl)ccc(C3OC(CO)C(O)C(O)C3O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	Dapagliflozin	['Dapagliflozin', '461432-26-8', 'BMS-512148', 'Forxiga', 'BMS 512148', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Dagagflozin', 'UNII-1ULL0QJ8UC', '1ULL0QJ8UC', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol', 'CHEBI:85078', 'LYN-045', '(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol', 'CHEMBL429910', 'DTXSID20905104', 'Dapagliflozin [USAN:INN]', 'QTERNMET COMPONENT DAPAGLIFOZIN', 'DAPAGLIFLOZIN COMPONENT QTERNMET', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'QTERNMET XR COMPONENT DAPAGLIFLOZIN', 'DAPAGLIFLOZIN COMPONENT OF QTERNMET XR', 'Forxiga (TN)', 'D-Glucitol, 1,5-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-, (1S)-', 'CHEMBL3125458', 'BMS512148', '(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Dapagliflozin [USAN]', 'dapagliflozine', 'dapagliflozinum', 'Dapagliflozina', '(1S)-1,5-anhydro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)-D-glucitol', '(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', 'DAPAGLIFLOZIN?', 'S1548_Selleck', 'C-aryl glucoside, 6', 'DAPAGLIFLOZIN [MI]', 'DAPAGLIFLOZIN [INN]', 'Dapagliflozin (USAN/INN)', '2-(3-(4-Ethoxybenzyl)-4-chlorophenyl)-6-hydroxymethyltetrahydro-2H-pyran-3,4,5-triol', 'DAPAGLIFLOZIN [VANDF]', 'SCHEMBL157820', 'DAPAGLIFLOZIN [WHO-DD]', 'GTPL4594', 'BDBM20880', 'A10BK01', 'EX-A005', 'JVHXJTBJCFBINQ-ADAARDCZSA-N', 'BCPP000265', 'DTXCID101334207', 'DAPAGLIFLOZIN [ORANGE BOOK]', 'AMY18541', 'BDBM50448923', 'MFCD13182359', 's1548', 'AKOS005145763', 'BCP9000583', 'BL-0052', 'BMS5121458', 'CCG-229917', 'CS-0781', 'DB06292', 'EX-7214', 'NCGC00250402-09', 'AC-24699', 'BD164346', 'HY-10450', 'NS00099173', 'A25150', 'C22193', 'D08897', 'EN300-7407160', 'Q409898', 'J-500392', 'BRD-K58160573-001-01-3', 'BRD-K58160573-001-05-4', 'Z2235801883', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol; (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; (2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; BMS 512148; Dapagliflozin; Farxiga', '(2S, 3R, 4R, 5S, 6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol;BMS-512148', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', 'LE6', 'Dapagliflozin', 'Dapagliflozin', '461432-26-8']	408.133966	1.2178599999999995	both	mcedrug	pluskal_fda_drugs_5005_A16_id
DQMZLTXERSFNPB-UHFFFAOYSA-N	DQMZLTXERSFNPB	CCC1(c2ccccc2)C(=O)NCNC1=O	CCC1(c2ccccc2)C(=O)NCNC1=O	primidone	"['primidone', '125-33-7', 'Primaclone', 'Mysoline', 'Lepimidin', 'Neurosyn', '2-Deoxyphenobarbital', 'Liskantin', 'Mylepsinum', 'Lepsiral', 'Misodine', 'Mizodin', 'Mylepsin', 'Mysedon', 'Primidon', 'Sertan', '2-Desoxyphenobarbital', 'Hexadiona', 'Majsolin', 'Milepsin', 'Misolyne', 'Prilepsin', 'Primacone', 'Primakton', 'Primoline', 'Prysoline', 'Resimatil', 'Midone', 'Mizolin', 'Cyral', 'Medi-Pets', 'Desoxyphenobarbitone', 'Pyrimidone Medi-pets', 'Primacione', 'Primidonum', 'Primidona', '5-Phenyl-5-ethyl-hexahydropyrimidine-4,6-dione', '5-ethyl-5-phenyl-1,3-diazinane-4,6-dione', '4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-phenyl-', 'Roe 101', '5-ethyl-5-phenyldihydropyrimidine-4,6(1H,5H)-dione', '5-Ethyldihydro-5-phenyl-4,6(1H,5H)-pyrimidinedione', 'NCI-C56360', 'Primidone (primaclone)', '5-Ethyl-5-phenylhexahydropyrimidine-4,6-dione', 'CHEBI:8412', '5-Ethylhexahydro-4,6-dioxo-5-phenylpyrimidine', '5-Ethylhexahydro-5-phenylpyrimidine-4,6-dione', 'NSC 41701', 'NSC-41701', 'Primidone(Mysoline)', '5-Aethyl-5-phenyl-hexahydropyrimidin-4,6-dion', 'DTXSID7023510', '13AFD7670Q', '5-Phenyl-5-aethylhexahydropyrimidindion-(4,6)', 'MLS000028593', 'DTXCID603510', 'Myidone', 'NSC41701', 'MFCD00038662', 'NCGC00015834-11', 'CAS-125-33-7', 'SMR000058501', 'PRIMIDONE (IARC)', 'PRIMIDONE [IARC]', 'PRIMIDONE (MART.)', 'PRIMIDONE [MART.]', 'PRIMIDONE (USP-RS)', 'PRIMIDONE [USP-RS]', 'Primidonum [INN-Latin]', 'Primidona [INN-Spanish]', 'PRIMIDONE (EP IMPURITY)', 'PRIMIDONE [EP IMPURITY]', 'PRIMIDONE (EP MONOGRAPH)', 'PRIMIDONE [EP MONOGRAPH]', 'PRIMIDONE (USP MONOGRAPH)', 'PRIMIDONE [USP MONOGRAPH]', 'Hexamidine (the antispasmodic)', 'CCRIS 54', 'Mysoline (TN)', 'HSDB 3169', 'SR-01000003162', 'EINECS 204-737-0', 'BRN 0218034', 'Hexamidine(the antispasmodic)', 'Primadon', '5-Aethyl-5-phenyl-hexahydropyrimidin-4,6-dion [German]', '5-Phenyl-5-aethylhexahydropyrimidindion-(4,6) [German]', 'UNII-13AFD7670Q', 'Mylepsin Tablets', 'Neurosyn Tablets', 'Primidone [USP:INN:BAN:JAN]', 'Primidonum (Latin)', 'HEXAMYDIN', 'Primidone (Mysoline)', 'Spectrum_000832', 'Tocris-0830', ""Pyrimidone 'Medi-pets'"", 'Mysoline, Apo-Primidone', 'PRIMIDONE [INN]', 'PRIMIDONE [JAN]', 'PRIMIDONE [MI]', 'PRIMIDONE [HSDB]', 'Opera_ID_1083', 'Prestwick0_000933', 'Prestwick1_000933', 'Prestwick2_000933', 'Prestwick3_000933', 'Spectrum2_001293', 'Spectrum3_000553', 'Spectrum4_000485', 'Spectrum5_001144', 'Lopac-P-7295', 'PRIMIDONE [VANDF]', 'Biomol-NT_000261', 'CHEMBL856', 'P 7295', ""Pyrimidone ''Medi-pets''"", 'PRIMIDONE [WHO-DD]', 'Lopac0_001021', 'SCHEMBL34221', 'BSPBio_000866', 'BSPBio_002225', 'KBioGR_000969', 'KBioSS_001312', '5-24-08-00102 (Beilstein Handbook Reference)', 'MLS001055411', 'MLS001074125', 'BIDD:GT0319', 'DivK1c_000324', 'Primidone, analytical standard', 'SPECTRUM1500501', 'Mylepsin, Primidone Medi-Pets', 'SPBio_001325', 'SPBio_003035', 'Primidone (JP17/USP/INN)', 'PRIMIDONE [GREEN BOOK]', 'BPBio1_000859', 'BPBio1_000954', 'GTPL5338', 'PRIMIDONE [ORANGE BOOK]', 'HMS501A06', 'KBio1_000324', 'KBio2_001312', 'KBio2_003880', 'KBio2_006448', 'KBio3_001725', 'Primidone for peak identification', 'WLN: T6MV DVMTJ C2 CR', 'HEXAMIDINE (ANTIEPILEPTIC)', 'N03AA03', 'NINDS_000324', 'HMS1570L08', 'HMS1920J20', 'HMS2092A21', 'HMS2097L08', 'HMS2236G03', 'HMS3259K04', 'HMS3263M03', 'HMS3266H18', 'HMS3369J12', 'HMS3411N13', 'HMS3655L05', 'HMS3675N13', 'HMS3714L08', 'HMS3884A18', 'Pharmakon1600-01500501', 'HY-B0339', 'Tox21_110238', 'Tox21_201948', 'Tox21_303194', 'Tox21_501021', 'BDBM50248152', 'CCG-39231', 'NSC757291', 's1965', 'AKOS003368409', 'Tox21_110238_1', 'DB00794', 'KS-5217', 'LP01021', 'NC00532', 'NSC-757291', 'SDCCGSBI-0050994.P005', 'IDI1_000324', 'SMP1_000135', 'NCGC00015834-01', 'NCGC00015834-02', 'NCGC00015834-03', 'NCGC00015834-04', 'NCGC00015834-05', 'NCGC00015834-06', 'NCGC00015834-07', 'NCGC00015834-08', 'NCGC00015834-09', 'NCGC00015834-10', 'NCGC00015834-12', 'NCGC00015834-13', 'NCGC00015834-14', 'NCGC00015834-15', 'NCGC00015834-16', 'NCGC00015834-17', 'NCGC00015834-19', 'NCGC00015834-28', 'NCGC00016377-01', 'NCGC00023254-02', 'NCGC00023254-04', 'NCGC00023254-05', 'NCGC00023254-06', 'NCGC00023254-07', 'NCGC00023254-08', 'NCGC00023254-09', 'NCGC00023254-10', 'NCGC00257146-01', 'NCGC00259497-01', 'NCGC00261706-01', 'BP166193', 'SY052118', 'SBI-0050994.P004', 'AB00052079', 'EU-0101021', 'FT-0603328', 'FT-0674032', 'NS00000208', 'P1906', 'SW196576-3', '5-Ethyldihydro-5-phenyl-4,5H)-pyrimidinedione', '5-Ethylhexahydro-4,6-dioxo-5-phenylphrimidine', 'C07371', 'C71997', 'D00474', 'AB00052079-14', 'AB00052079_15', 'AB00052079_16', '4,5H)-Pyrimidinedione, 5-ethyldihydro-5-phenyl-', 'A805374', 'Q420383', 'J-005215', 'SR-01000003162-2', 'SR-01000003162-4', 'SR-01000003162-5', 'SR-01000003162-8', '5-PHENYL-5-ETHYLHEXAHYDROPYRIMIDINE-4,6-DIONE', 'BRD-K32247306-001-05-4', 'BRD-K32247306-001-17-9', '5-Ethyl-5-phenyldihydro-4,6(1H,5H)-pyrimidinedione #', 'Z1509139960', '5-Ethyl-5-phenyl-2,3-dihydropyrimidine-4,6(1H,5H)-dione', '5-ETHYLDIHYDRO-5-PHENYL-4,6(1H,5H)PYRIMIDINEDIONE', 'Primidone, European Pharmacopoeia (EP) Reference Standard', 'Primidone, United States Pharmacopeia (USP) Reference Standard', 'Primidone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'primidone', 'Primidone', '125-33-7']"	218.105528	0.4831899999999999	missing	mcedrug	pluskal_fda_drugs_5005_A16_id
YSXKPIUOCJLQIE-UHFFFAOYSA-N	YSXKPIUOCJLQIE	OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2	OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2	biperiden	['biperiden', '514-65-8', 'Akineton', 'Biperidene', 'Biperidine', 'Biperidenum', 'Beperiden', 'Biperidene [INN-French]', 'Biperideno', 'Biperidenum [INN-Latin]', 'Biperideno [INN-Spanish]', 'KL 373', 'alpha-5-Norbornen-2-yl-alpha-phenyl-1-piperidinepropanol', 'Bipariden', 'Akineton-', 'Biperiden HCl', '1-Bicycloheptenyl-1-phenyl-3-piperidino-propanol-1', '3-Piperidino-1-phenyl-1-bicycloheptenyl-1-propanol', '1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol', 'NSC-759145', 'alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol', '0FRP6G56LD', 'CHEMBL1101', 'CHEBI:3112', '1-PIPERIDINEPROPANOL, alpha-5-NORBORNEN-2-YL-alpha-PHENYL-', '3-Piperidino-1-phenyl-1-bicyclo(2.2.1)hepten-(5)-yl-propanol-(1)', '1-(5-bicyclo[2.2.1]hept-2-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol', '1-{bicyclo[2.2.1]hept-5-en-2-yl}-1-phenyl-3-(piperidin-1-yl)propan-1-ol', 'Biperiden [USAN:BAN:INN:JAN]', '1-Piperidinepropanol, .alpha.-bicyclo[2.2.1]hept-5-en-2-yl-.alpha.-phenyl-', 'Akineton (TN)', '1-Piperidinepropanol, .alpha.-bicyclo[2.2.1]hept-5-en-2-yl-.alpha.-phenyl-, hydrochloride', 'NCGC00182965-01', 'EINECS 208-184-6', 'UNII-0FRP6G56LD', 'BRN 0290038', 'Biperiden (JAN/USP/INN)', 'SR-05000001649', 'HSDB 7639', 'Biperiden [USP:INN:BAN:JAN]', '1-PIPERIDINEPROPANOL, .ALPHA.-BICYCLO(2.2.1)HEPT-5-EN-2-YL-.ALPHA.-PHENYL-', '1-(Bicyclo(2.2.1)hept-5-en-2alpha-yl)-1-phenyl-3-piperidinopropanol', '1-Piperidinepropanol, alpha-bicyclo(2.2.1)hept-5-en-2-yl-alpha-phenyl-', 'alpha-(Bicyclo(2.2.1)hept-5-en-2-yl)-alpha-phenyl-1-piperidino propanol', '3-Piperidino-1-phenyl-1-bicyclo(2.2.1)hepten-(5)-yl-propanol-(1) [German]', 'Akinophyl (Salt/Mix)', 'BIPERIDEN [INN]', 'BIPERIDEN [JAN]', 'BIPERIDEN [MI]', 'BIPERIDEN [HSDB]', '5-Norbornene-2-methanol, alpha-phenyl-alpha-(2-piperidinoethyl)-', 'Prestwick0_000502', 'Prestwick1_000502', 'Prestwick2_000502', 'BIPERIDEN [VANDF]', 'BIPERIDEN [MART.]', 'BIPERIDEN [WHO-DD]', 'BIPERIDEN [WHO-IP]', 'NCIOpen2_009564', 'SCHEMBL34957', '5-20-02-00242 (Beilstein Handbook Reference)', 'SPBio_002344', 'GTPL7128', 'BIPERIDEN [USP IMPURITY]', 'DTXSID6022680', 'SCHEMBL20229360', 'HMS2093N17', 'Pharmakon1600-01505514', 'BIPERIDENUM [WHO-IP LATIN]', 'BDBM50240680', 'HY-13204A', 'NSC759145', 'PDSP1_000821', 'PDSP2_000808', '1-(5-bicyclo[2.2.1]hept-2-enyl)-1-phenyl-3-(1-piperidyl)propan-1-ol', 'AKOS016008819', 'CCG-213474', 'CS-1797', 'DB00810', 'NSC 759145', 'SDCCGSBI-0206797.P002', 'NCGC00182965-02', 'NCGC00182965-03', 'NCGC00182965-04', 'NCGC00182965-12', 'SBI-0206797.P001', 'NS00003936', 'C07941', 'D00779', 'A918824', 'EN300-19997207', 'L001222', 'Q414914', 'SR-05000001649-1', 'BRD-A00546892-001-01-8', '.alpha.-5-Norbornen-2-yl-.alpha.-phenyl-1-piperidinepropanol', 'a-bicyclo[2.2.1]hept-5-en-2yl-a-phenyl-1-piperidinepropanol', '1-Piperidinepropanol, .alpha.-5-norbornen-2-yl-.alpha.-phenyl-', '1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol', '1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-(1-piperidinyl)-1-propanol #', '1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol', '5-Norbornene-2-methanol, .alpha.-phenyl-.alpha.-(2-piperidinoethyl)-', '.alpha.-(Bicyclo(2.2.1)hept-5-en-2-yl)-.alpha.-phenyl-1-piperidino propanol', 'Bicyclo[2.2.1]hept-5-ene-2-methanol, .alpha.-phenyl-.alpha.-[2-(1-piperidinyl)ethyl]-', 'biperiden', 'Biperiden', '514-65-8']	311.224915	3.907690000000003	positive	mcedrug	pluskal_fda_drugs_5005_A16_id
CUUCCLJJOWSASK-UHFFFAOYSA-N	CUUCCLJJOWSASK	Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1	Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1	Metronidazole benzoate	['Metronidazole benzoate', '13182-89-3', 'Benzoyl metronidazole', 'Benzoylmetronidazole', '2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate', 'Benzoylmetronildazole', 'Klion suspension', 'Flagyl S', '2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate', 'UNII-A355C835XC', '2-Methyl-5-nitro-1H-imidazole-1-ethyl benzoate', 'CHEBI:50688', 'A355C835XC', 'EINECS 236-131-7', '1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-benzoate', 'DTXSID60157221', 'Metronidazole benzoate [USP:BAN]', 'Metronidazole benzoate (USP:BAN)', 'METRONIDAZOLE BENZOATE (MART.)', 'METRONIDAZOLE BENZOATE [MART.]', 'Metronidazole benzoate; 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate', 'METRONIDAZOLE BENZOATE (USP-RS)', 'METRONIDAZOLE BENZOATE [USP-RS]', 'METRONIDAZOLE BENZOATE (EP MONOGRAPH)', 'METRONIDAZOLE BENZOATE [EP MONOGRAPH]', 'METRONIDAZOLE BENZOATE (USP MONOGRAPH)', 'METRONIDAZOLE BENZOATE [USP MONOGRAPH]', 'Metronidazoli benzoas', 'Elyzol (TN)', 'Benzoylmetronildazole;', 'SolutitionKitsMetronidazole', 'Oprea1_489419', 'Metronidazole benzoate (USP)', 'MLS000590415', 'SCHEMBL366213', 'CHEMBL1466172', 'DTXCID0079712', 'HMS2569A06', 'BCP28722', 'MFCD00693654', 's5863', 'AKOS015888108', 'AKOS040733724', 'AB06961', 'CCG-253836', 'METRONIDAZOLE BENZOATE [WHO-DD]', 'METRONIDAZOLE BENZOATE [WHO-IP]', 'NCGC00160502-01', 'AC-14443', 'AC-33577', 'AS-13537', 'SMR000217345', 'HY-122975', 'Metronidazole Benzoate;Benzoyl metronidazole', 'CS-0090787', 'METRONIDAZOLI BENZOAS [WHO-IP LATIN]', 'NS00020740', 'C90395', 'D08214', '5-nitro-2-methyl-1-(2-benzoyloxyethyl)-imidazole', 'A806316', '2-(2-methyl-5-nitro-imidazol-1-yl)ethyl benzoate', 'Q12199321', 'benzoic acid 2-(2-methyl-5-nitro-1-imidazolyl)ethyl ester', 'Benzoic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester', 'Metronidazole benzoate', 'Metronidazole Benzoate', '13182-89-3']	275.090606	1.46669	positive	mcedrug	pluskal_fda_drugs_5005_A16_id
GFEGEDUIIYDMOX-YHARCJFQSA-N	GFEGEDUIIYDMOX	CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	C/C(=C(/CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	thiamine disulfide	"['thiamine disulfide', '67-16-3', ""Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-"", 'CHEBI:81715', 'Thiamine Disulfide Hydrate', ""Formamide, N,N'-[dithiobis[2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-"", 'TDS', 'thiamindisulfid', 'tiamine disulfide', 'NCGC00181294-01', '1899166-52-9', 'CHEMBL1899728', 'GFEGEDUIIYDMOX-YHARCJFQSA-', 'HY-B2224', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide', 'CS-0021600', 'NS00014362', 'A835652', 'Q27155577', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-3-[(E)-2-[(4-amino-2-methylpyr', 'InChI=1/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15+,22-16+', ""N,N'-(Disulfanediylbis(5-hydroxypent-2-ene-3,2-diyl))bis(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamide)"", 'N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-N-[(E)-2-[[(E)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]disulfanyl]-4-hydroxy-1-methyl-but-1-enyl]formamide', 'N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-N-[(E)-2-[[(E)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]disulfanyl]-4-hydroxy-1-methyl-but-1-enyl]formamide;Thiamine disulfide', 'thiamine disulfide', 'Thiamine disulfide', '67-16-3']"	562.214444	1.2939800000000004	both	mcedrug	pluskal_fda_drugs_5005_A16_id
QQQIECGTIMUVDS-UHFFFAOYSA-N	QQQIECGTIMUVDS	COc1c(OC)cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1	COc1c(OC)cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1	Itopride	['Itopride', '122898-67-3', 'N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzamide', 'Itopride [INN]', 'Itopride free base', 'Itax', 'NSC-759643', 'N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide', '81BMQ80QRL', 'n-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4-dimethoxybenzamide', 'Itopride (INN)', 'N-(p-(2-(Dimethylamino)ethoxy)benzyl)veratramide', '122898-67-3 (free base)', 'Hsr 803', 'N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide', 'Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy-', 'SR-01000763470', 'NCGC00167529-01', 'UNII-81BMQ80QRL', 'N-[4-[2-(Dimethylamino)ethoxy]benzyl]-3,4-dimethoxybenzamide', 'ITOPRIDE [MI]', 'ITOPRIDE [WHO-DD]', 'SCHEMBL311309', 'CHEMBL2107457', 'DTXSID7048320', 'CHEBI:94809', 'HY-B0732A', 'HMS2090M18', 'HMS3264A06', 'HMS3713O06', 'Pharmakon1600-01502353', 'BCP12218', 'STR09779', 'NSC759643', 'AKOS022172837', 'CCG-213830', 'DB04924', 'NSC 759643', 'CS-0013633', 'NS00017269', 'D08094', 'AB00698504-07', 'AB00698504-09', 'AB00698504_10', 'EN300-6492966', 'A890881', 'L002674', '(Z)-4-MORPHOLIN-4-YL-4-OXOBUT-2-ENOICACID', 'Q4409774', 'SR-01000763470-3', 'SR-01000763470-4', 'Z667612124', 'Itopride (hydrochloride)', '122892-31-3', 'Itopride', 'Itopride (hydrochloride)', '122892-31-3']	358.189257	1.0775500000000005	positive	mcedrug	pluskal_fda_drugs_5005_A16_id
KDYFGRWQOYBRFD-UHFFFAOYSA-N	KDYFGRWQOYBRFD	O=C(O)CCC(=O)O	O=C(O)CCC(=O)O	succinic acid	['succinic acid', 'butanedioic acid', '110-15-6', 'Amber acid', 'Asuccin', 'Wormwood acid', 'Dihydrofumaric acid', 'Katasuccin', 'Bernsteinsaure', '1,2-Ethanedicarboxylic acid', 'ethylenesuccinic acid', '1,4-Butanedioic acid', 'Wormwood', 'Succinicum acidum', 'Butandisaeure', 'Acidum succinicum', 'Butanedionic acid', 'Kyselina jantarova', 'Butane diacid', 'Ethylene dicarboxylic acid', 'acide succinique', 'Bernsteinsaure [German]', 'Bernsteinsaeure', 'Kyselina jantarova [Czech]', 'HSDB 791', 'acide butanedioique', 'Ammonium succinate', 'NSC 106449', 'UNII-AB6MNQ6J6L', 'AB6MNQ6J6L', 'AI3-06297', 'EINECS 203-740-4', 'MFCD00002789', 'succ', 'NSC-106449', 'BRN 1754069', 'DTXSID6023602', 'E363', 'FEMA NO. 4719', 'CHEBI:15741', 'Butanedioic acid-13C4', 'HOOC-CH2-CH2-COOH', 'Butanedioic acid-1,4-13C2', 'DTXCID303602', 'EC 203-740-4', '4-02-00-01908 (Beilstein Handbook Reference)', 'NSC25949', '1,2 Ethanedicarboxylic Acid', 'SuccinicAcid(IndustrialGrade&FoodGrade)', 'NCGC00159372-02', 'NCGC00159372-04', 'Succinellite', 'Sal succini', 'WLN: QV2VQ', 'SUCCINIC ACID (II)', 'SUCCINIC ACID [II]', 'SIN', 'SUCCINIC ACID (MART.)', 'SUCCINIC ACID [MART.]', 'Succinic Acid; Butanedioic acid', 'Ethylene succinic acid', 'Ethanedicarboxylic acid', 'butandisaure', 'succinic-acid', 'SUCCINIC ACID (USP IMPURITY)', 'SUCCINIC ACID [USP IMPURITY]', 'succinate, 9', 'CAS-110-15-6', 'ADIPIC ACID IMPURITY B (EP IMPURITY)', 'ADIPIC ACID IMPURITY B [EP IMPURITY]', 'Succinic acid [NF]', 'Succinic acid (8CI)', '1,4 Butanedioic Acid', 'Butanedioic acid (9CI)', 'Dihydrofumarate', 'Succinicate', 'Butanedioic acid diammonium salt', '1cze', '1,4-Butanedioate', 'Succinic acid, 6', 'Succinic acid, FCC', 'Succinic Acide,(S)', '1,4-Butandioic Acid', 'Succinic acid, 99%', 'Succinic acid, natural', '4lh2', '1,2-Ethanedicarboxylate', 'suc', 'Succinic acid, ACS grade', 'bmse000183', 'bmse000968', 'CHEMBL576', 'SUCCINIC ACID [MI]', 'SUCCINIC ACID [FCC]', 'A 12084', 'SUCCINIC ACID [HSDB]', 'SUCCINIC ACID [INCI]', 'SUCCINIC ACID [VANDF]', 'GTPL3637', 'SUCCINIC ACID [USP-RS]', 'SUCCINIC ACID [WHO-DD]', 'SUCCINICUM ACIDUM [HPUS]', 'BDBM26121', 'Succinic acid (Butanedioic acid)', 'HMS3885O04', 'HY-N0420', 'STR02803', 'Tox21_111612', 'Tox21_201918', 'Tox21_303247', 'LMFA01170043', 'NSC-25949', 'NSC106449', 's3791', 'Succinic acid, >=99%, FCC, FG', 'Succinic acid, BioXtra, >=99.0%', 'AKOS000118899', 'Tox21_111612_1', 'CCG-266069', 'DB00139', 'NCGC00159372-03', 'NCGC00159372-05', 'NCGC00159372-06', 'NCGC00257092-01', 'NCGC00259467-01', 'Succinic acid, ACS reagent, >=99.0%', 'BP-21128', 'Succinic acid, ReagentPlus(R), >=99.0%', 'CS-0008946', 'FT-0652509', 'FT-0773657', 'NS00002272', 'S0100', 'Succinic acid, p.a., ACS reagent, 99.0%', 'Succinic acid, SAJ first grade, >=99.0%', 'EN300-17990', 'Succinic acid, purum p.a., >=99.0% (T)', 'Succinic acid, SAJ special grade, >=99.5%', '1,4-BUTANEDIOIC ACID  (SUCCINIC ACID)', 'C00042', 'D85169', 'Succinic acid, Vetec(TM) reagent grade, 98%', 'AB01332192-02', 'Q213050', 'SR-01000944556', 'J-002386', 'SR-01000944556-2', 'Z57127453', 'F2191-0239', '37E8FFFB-70DA-4399-B724-476BD8715EF0', 'Succinic acid, certified reference material, TraceCERT(R)', 'Succinic acid, puriss. p.a., ACS reagent, >=99.5% (T)', 'matrix substance for MALDI-MS, inverted exclamation markY99.5%(T)', 'Succinic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8', 'Succinic acid, matrix substance for MALDI-MS, >=99.5% (T), Ultra pure', 'Succinic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.0%', 'Succinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'Succinic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '26776-24-9', 'succinic acid', 'Succinic acid', '110-15-6']	118.026609	-0.0642	missing	mcedrug	pluskal_fda_drugs_5005_A17_id
JHDKZFFAIZKUCU-ZRDIBKRKSA-N	JHDKZFFAIZKUCU	CCCCc1nc2c(ccc(C=CC(=O)NO)c2)n1CCN(CC)CC	CCCCc1nc2c(ccc(/C=C/C(=O)NO)c2)n1CCN(CC)CC	Pracinostat	['Pracinostat', '929016-96-6', 'SB939', 'SB 939', 'Pracinostat (SB939)', 'SB-939', 'Pracinostat [INN]', '(E)-3-(2-butyl-1-(2-(diethylamino)ethyl)-1H-benzo[d]imidazol-5-yl)-N-hydroxyacrylamide', 'Pracinostat(SB939)', 'GPO2JN4UON', 'CHEMBL1851943', '2-Propenamide, 3-(2-butyl-1-(2-(diethylamino)ethyl)-1H-benzimidazol-5-yl)-N-hydroxy-, (2E)-', 'UNII-GPO2JN4UON', 'pracinostatum', '(2E)-3-[2-Butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl]-N-hydroxyacrylamide', '(2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide', 'SB939,Pracinostat', 'SB939 (Pracinostat)', 'PRACINOSTAT [WHO-DD]', 'MLS006011217', 'SCHEMBL833105', 'GTPL8365', 'CHEBI:95071', 'DTXSID00239196', 'EX-A351', 'BCP02073', 'BDBM50105330', 'MFCD17215206', 'NSC758249', 's1515', 'AKOS027250824', 'CCG-264903', 'CS-0567', 'DB05223', 'NSC-758249', '(E)-3-[2-butyl-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide', 'NCGC00263136-04', 'AC-33161', 'AS-19395', 'HY-13322', 'SMR004702979', 'NS00072511', 'SW219429-1', 'A850037', 'Q18344027', 'KAEMPFEROL 3-O-.BETA.-D-(6-E-P-COUMAROYLGLUCOSIDE)', '(E)-3-[2-butyl-1-(2-diethylaminoethyl)benzimidazol-5-yl]prop-2-enehydroxamic acid', '(2E)-3-(2-BUTYL-1-(2-(DIMETHYLAMINO)ETHYL)-1H-BENZIMIDAZOL-5-YL)-N-HYDROXYPROP-2-ENAMIDE', '(2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-5-yl}-N-hydroxyprop-2-enamide', '(E)-3-(2-BUTYL-1-(2-DIETHYLAMINOETHYL)-1H-BENZIMIDAZOL-5-YL)-N-HYDROXY-2-PROPENAMIDE', 'Pracinostat', 'Pracinostat', '929016-96-6']	358.236876	2.701460000000001	positive	mcedrug	pluskal_fda_drugs_5005_A17_id
DRHKJLXJIQTDTD-OAHLLOKOSA-N	DRHKJLXJIQTDTD	CCOc1ccccc1OCCNC(C)Cc1cc(S(N)(=O)=O)c(OC)cc1	CCOc1ccccc1OCCN[C@H](C)Cc1cc(S(N)(=O)=O)c(OC)cc1	TAMSULOSIN	['TAMSULOSIN', '106133-20-4', '(R)-5-(2-((2-(2-Ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide', 'Tamsulosine', 'Tamsulosina', 'Tamsulosinum', '(-)-Tamsulosin', 'Tamsulon', 'Flowmax', 'Tamsulosine [INN-French]', 'Tamsulosinum [INN-Latin]', 'Tamsulosina [INN-Spanish]', 'Contiflo OD', 'Amsulosin', '(r)-(-)-tamsulosin', 'UNII-G3P28OML5I', 'G3P28OML5I', 'Tamsulosin (INN)', 'CHEBI:9398', 'HSDB 7744', 'HIP1402', 'HGP-0412', 'HIP-1402', 'Flomax (TN)', 'CHEMBL836', '5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide', 'DTXSID3023631', '(R)-5-(2-((2-(2-Ethoxyphenoxy)ethyl)amino)-propyl)-2-methoxybenzenesulfonamide', '5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide', 'Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-, (R)-', '(-)-YM617', 'TAMSULOSIN [INN]', 'Tamsulosine (INN-French)', 'Tamsulosinum (INN-Latin)', 'Tamsulosin [INN:BAN]', 'Tamsulosina (INN-Spanish)', 'Harnal-D', '5-((2R)-2-(2-(2-ethoxyphenoxy)ethylamino)propyl)-2-methoxy-benzenesulfonamide', '5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide', '5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide', 'Tamsulon (TN)', 'NCGC00167442-01', 'HSDB-7744', 'C20H28N2O5S', '5-((2R)-2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide', 'TAMSULOSIN [MI]', 'TAMSULOSIN [HSDB]', 'TAMSULOSIN [VANDF]', '5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide', 'TAMSULOSIN [WHO-DD]', 'SCHEMBL34378', 'GTPL488', 'MLS006011810', 'BIDD:GT0261', 'DTXCID803631', 'G04CA02', '(r)-5-(2-(2-(2-ethoxyphenoxy)ethylamino)propyl)-2-methoxybenzenesulfonamide', 'HMS2090P15', 'HMS3884M15', 'HY-B0661', 'BDBM50060964', 's1435', 'AKOS005266643', 'CCG-268745', 'DB00706', '5-{(2R)-2-[(2-{[2-(ethyloxy)phenyl]oxy}ethyl)amino]propyl}-2-(methyloxy)benzenesulfonamide', 'NCGC00167442-02', 'NCGC00167442-08', 'AS-82157', 'SMR004703489', 'NS00001206', 'YM-12617-2', '(R)-5-', 'C07124', 'D08560', 'F15143', 'AB01275521-01', 'EN300-7417041', 'A801388', 'A835382', 'Q418480', 'SR-05000001519', 'Q-101875', 'SR-05000001519-1', '(-)-(R)-5-(2-((2-(O-ETHOXYPHENOXY)ETHYL)AMINO)PROPYL)-2-METHOXYBENZENESULFONAMIDE', '(r)-5-[2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy-benzenesulfonamide', '5-[(2R)-2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzene-sulfonamide', 'JGX', 'TAMSULOSIN', 'Tamsulosin', '106133-20-4']	408.171893	0.7909500000000019	positive	mcedrug	pluskal_fda_drugs_5005_A17_id
ZTVIKZXZYLEVOL-DGKWVBSXSA-N	ZTVIKZXZYLEVOL	CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2	HOMATROPINE	"['HOMATROPINE', '87-00-3', 'Homatropin', 'Homoatropine', 'Mandelyltropeine', 'DL-HOMATROPINE', '8QS6WCL55Z', 'Homotropine', 'Mandelytropeine', 'CHEBI:5747', 'DTXSID6044014', '1aH,3aH-Tropan-3a-ol mandelate (ester) hydrobromide', 'Mandelic acid, 3d-tropanyl ester', 'Omatropina', 'Methylhomatropinum', 'Benzeneacetic acid, a-hydroxy-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester', 'Omatropina [DCIT]', '3alpha-Tropylmandelat', 'Tropinmandelsaeureester', 'NCGC00179630-03', 'Homatropine [INN:BAN]', 'DL-Mandelsaeure-tropylester', 'UNII-8QS6WCL55Z', 'Tropine, mandelate (ester)', 's ethyl', 'EINECS 201-716-8', '(+-)-Homatropine', 'BRN 0087959', 'HOMATROPINE [MI]', 'Prestwick0_000062', 'Prestwick1_000062', 'Prestwick2_000062', 'Prestwick3_000062', '(RS)-3alpha(1alphaH,5alphaH)-Tropanylmandelat', 'HOMATROPINE [VANDF]', 'HOMATROPINE [MART.]', 'SCHEMBL23969', 'BSPBio_000243', 'HOMATROPINE [WHO-DD]', '5-21-01-00234 (Beilstein Handbook Reference)', 'SPBio_002164', 'BPBio1_000269', 'MEGxp0_001876', 'CHEMBL1618018', 'SCHEMBL15275620', 'ACon1_000253', 'CHEBI:91858', 'DTXCID00809535', 'DTXSID00858826', '(1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate', 'HY-B0547', 'Tox21_113104', 'AC-1301', 'DB11181', 'FS-6780', 'CAS-87-00-3', 'NCGC00179630-01', 'NCGC00179630-02', 'PD006610', 'CS-0009509', 'NS00010367', 'C07814', 'AB00694561_08', 'EN300-18536062', 'Q1038115', 'BRD-A74975734-004-02-4', 'BRD-A74975734-004-10-7', 'HOMATROPINE HYDROBROMIDE IMPURITY A [EP IMPURITY]', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, mandelate (ester)', 'HOMATROPINE METHYLBROMIDE IMPURITY B [EP IMPURITY]', '(3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl hydroxy(phenyl)acetate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate', 'BENZENEACETIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(.2.1)OCT-3-YL ESTER', '16175-57-8', 'HOMATROPINE HYDROBROMIDE', '51-56-9', 'homatropine bromide', 'Homatropine (Bromide)', 'Homatropini hydrobromidum', 'Homatropine hydrobromide (R,S)', '(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate hydrobromide', 'BEW7469QZ0', 'DTXSID5045099', 'Benzeneacetic acid, a-hydroxy-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide', 'NSC-757047', 'Isopto Homatropine', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide', 'DTXCID10809526', 'alpha-Hydroxybenzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester hydrobromide', 'Homatropini bromidum', 'rac Homatropine Hydrobromide', 'Tropine mandelate hydrobromide', 'Homatropinum hydrobromicum', '(+-)-Homatropine bromide', 'Homatropine dl- hydrobromide', 'UNII-BEW7469QZ0', ""Homatropine (bromhydrate d')"", 'Homatropine hydrobromide [JAN]', 'Prestwick_261', 'EINECS 200-105-3', 'Homatropine hydrobromide [USP:JAN]', 'CAS-51-56-9', 'Isopto Homatropine (TN)', 'NCGC00016230-01', 'SCHEMBL41950', 'MLS002154189', 'CHEMBL1319362', 'HY-B0547A', 'DWSGTFTVBLXELC-RDYJJYPNSA-N', 'HMS1568M05', '1alphaH,5alphaH-Tropan-3alpha-ol mandelate (ester) hydrobromide', 'Tox21_110034', 'Tox21_110318', 'HOMATROPINE HYDROBROMIDE [MI]', 's4025', 'Homatropine hydrobromide (JP17/USP)', 'AKOS025117351', 'AKOS025400982', 'Tox21_110318_1', 'CCG-220062', 'NSC 757047', 'HOMATROPINE HYDROBROMIDE [MART.]', 'HOMATROPINE HYDROBROMIDE [VANDF]', 'HOMATROPINE HYDROBROMIDE [USP-RS]', 'HOMATROPINE HYDROBROMIDE [WHO-DD]', 'HOMATROPINE HYDROBROMIDE [WHO-IP]', 'NCGC00013718-01', 'Benzeneacetic acid, alpha-hydroxy-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, HBr, endo-(+-)', 'BS-42450', 'PD045944', 'SMR001233480', 'H0155', 'NS00078971', 'D01004', 'D87741', 'HOMATROPINE HYDROBROMIDE [EP MONOGRAPH]', 'HOMATROPINE HYDROBROMIDE [USP MONOGRAPH]', 'HOMATROPINI HYDROBROMIDUM [WHO-IP LATIN]', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, mandelate (ester), hydrobromide', 'BENZENEACETIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, HBR, ENDO-(+/-)-', 'BENZENEACETIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, HYDROBROMIDE, ENDO-(+/-)-', 'Benzeneacetic acid, alpha-hydroxy-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, hydrobromide', 'Benzeneacetic acid, alpha-hydroxy-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, hydrobromide (1:1)', 'Benzeneacetic acid, alpha-hydroxy-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, hydrobromide, endo-(+-)-', 'HOMATROPINE', 'Homatropine (Bromide)', '51-56-9']"	275.152144	1.83369	positive	mcedrug	pluskal_fda_drugs_5005_A17_id
JZCPYUJPEARBJL-UHFFFAOYSA-N	JZCPYUJPEARBJL	Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1	Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1	Rimonabant	['Rimonabant', '168273-06-1', 'Acomplia', 'Zimulti', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide', 'SR141716', 'Rimoslim', 'SR 141716', 'SR141716A', 'SR-141716A', 'A 281', 'Rimonabant free base', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide', 'SR-141716', 'RML78EN3XE', 'CHEMBL111', 'Rimonabant(SR141716)', 'Rimonabant (SR141716)', 'DTXSID3046453', 'CHEBI:34967', 'NCGC00164572-01', 'SR-14171', '[3H]SR141716A', '158681-13-1 (HCl)', '5-(4-CHLOROPHENYL)-1-(2,4-DICHLOROPHENYL)-4-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID PIPERIDIN-1-YLAMIDE', 'DTXCID1026453', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidino-1H-pyrazole-3-carboxamide', 'Acomplia (TN)', 'Rimonabant [INN]', 'SMR003500713', 'CAS-168273-06-1', 'UNII-RML78EN3XE', 'Rimonabant (JAN/USAN/INN)', 'Rimonabant [USAN:INN:JAN]', '5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide', 'Rimonabant- Bio-X', '1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-', 'SR141,716A', 'RIMONABANT [MI]', 'RIMONABANT [JAN]', '1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-, monohydrochloride', 'Rimonabant - from sample', 'RIMONABANT [USAN]', 'RIMONABANT [MART.]', '5-(p-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidinopyrazole-3-carboxamide', 'RIMONABANT [WHO-DD]', 'SCHEMBL38637', 'GTPL743', 'MLS004774043', 'MLS006011772', 'RIMONABANT [EMA EPAR]', 'BDBM21278', 'EX-A688', 'HMS3604M05', 'HMS3657O15', 'BCP07803', 'Tox21_112200', 'AC-731', 'MFCD04034714', 'NSC791533', 's3021', 'AKOS005266728', 'Tox21_112200_1', 'AM84578', 'CCG-269385', 'CS-0645', 'DB06155', 'NSC-791533', 'SB19549', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide', 'NCGC00164572-02', 'AS-37280', 'BR164345', 'HY-14136', 'AC-163720', 'NS00004141', 'R0205', 'SW220167-1', 'D05731', 'AB01566860_01', 'EN300-7382474', 'A810956', 'L000572', 'Q412529', 'SR-01000884001', 'J-010440', 'SR-01000884001-1', '(N-(Piperidin-1-yl)-5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidinyl)-3-pyrazolecarboxamide', '5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-pyrazole-3-carboxamide', 'N-piperidino-5-(4-chlorophenyl)-1(2,4-dichlorophenyl)-4-methyl-pyrazole-3-carboxamide', 'N-piperidino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-pyrazolecarboxamide', '5-(4-Chlorophenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide', 'AY6', 'Rimonabant (Hydrochloride)', '158681-13-1', 'Rimonabant', 'Rimonabant (Hydrochloride)', '158681-13-1']	462.078094	5.259170000000005	positive	mcedrug	pluskal_fda_drugs_5005_A17_id
WVPAABNYMHNFJG-QDVBXLKVSA-N	WVPAABNYMHNFJG	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1	CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1	Cefcapene pivoxil	['Cefcapene pivoxil', '105889-45-0', 'Cefcapene piroxil', 'cefcapene-pivoxil', '8I8MJ56XFQ', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'S-1108', 'Cefcamate pivoxil', 'Cefcamate', 'UNII-8I8MJ56XFQ', '2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-(((Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)PENT-2-ENOYL)AMINO)-3-(CARBAMOYLOXYMETHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE', 'SCHEMBL155121', 'SCHEMBL155122', 'Cefcapene; Cefcapene pivoxil free acid; S 1006; S 1006 (pharmaceutical)', 'CHEMBL2431072', 'DTXSID7049134', 'CEFCAPENE PIVOXIL [WHO-DD]', 'AKOS015841961', 'AKOS015896113', 'HY-135221A', 'CEFCAPENE PIVALOYLOXYMETHYL ESTER', 'AS-12938', 'CS-0111083', 'NS00011566', 'CEFCAPENE PIVALOYLOXYMETHYL ESTER [MI]', 'A801331', 'Q27270575', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;Cefcapene pivoxil', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-(((2Z)-2-(2-amino-4-thiazolyl)-1-oxo-2-pentenyl)amino)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-((2-(2-amino-4-thiazolyl)-1-oxo-2-pentenyl)amino)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-(6alpha,7beta(Z)))-', 'Cefcapene pivoxil (hydrochloride)', '147816-23-7', 'Cefcapene pivoxil', 'Cefcapene pivoxil (hydrochloride)', '147816-23-7']	567.145755	0.9226800000000016	both	mcedrug	pluskal_fda_drugs_5005_A17_id
UFAHZIUFPNSHSL-MRVPVSSYSA-O	UFAHZIUFPNSHSL	CCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	levocarnitine-propionate	['levocarnitine-propionate', 'Tocris-0611', 'CHEMBL1516469', 'SCHEMBL12137155', 'NCGC00024684-01', 'AB01563332_01', 'Levocarnitine propionate (hydrochloride)', '119793-66-7', 'levocarnitine-propionate', 'Levocarnitine propionate (hydrochloride)', '119793-66-7']	218.138685	0.4891000000000001	positive	mcedrug	pluskal_fda_drugs_5005_A17_id
MPOXTHSNJVUPKR-UHFFFAOYSA-O	MPOXTHSNJVUPKR	C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1	C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1	Carcainium	['Carcainium', 'Carcainium ion', 'Carcainium cation', 'UNII-4T82CRD6TM', '4T82CRD6TM', 'Dimethylbis((phenylcarbamoyl)methyl)ammonium', '15272-69-2', 'CHEMBL1180484', 'SCHEMBL12309044', 'DTXSID90165112', 'Q27260463', 'ETHANAMINIUM, N,N-DIMETHYL-2-OXO-N-(2-OXO-2-(PHENYLAMINO)ETHYL)-2-(PHENYLAMINO)-', 'Carcainium (chloride)', '1042-42-8', 'Carcainium', 'Carcainium (chloride)', '1042-42-8']	312.170653	1.5789799999999985	positive	mcedrug	pluskal_fda_drugs_5005_A17_id
XUJNEKJLAYXESH-REOHCLBHSA-N	XUJNEKJLAYXESH	NC(CS)C(=O)O	N[C@@H](CS)C(=O)O	L-cysteine	"['L-cysteine', 'cysteine', '52-90-4', 'Cystein', 'Thioserine', '(R)-2-Amino-3-mercaptopropanoic acid', '(R)-Cysteine', 'Half-cystine', 'L-(+)-Cysteine', 'L-Cystein', 'Cysteinum', 'Cysteine, L-', '(2R)-2-amino-3-sulfanylpropanoic acid', 'FREE CYSTEINE', 'beta-Mercaptoalanine', 'Half cystine', 'H-Cys-OH', 'cisteina', '2-Amino-3-mercaptopropionic acid', 'Cisteinum', 'L-Cys', 'L-Alanine, 3-mercapto-', 'FEMA No. 3263', '(R)-2-Amino-3-mercaptopropionic acid', 'Cisteinum [Latin]', 'Cysteine [INN]', 'L-2-Amino-3-mercaptopropionic acid', 'Cisteina [Spanish]', 'CCRIS 912', 'L Cysteine', 'NSC-8746', 'L-Zystein', 'alpha-Amino-beta-thiolpropionic acid', 'L-2-Amino-3-mercaptopropanoic acid', 'Cysteinum [INN-Latin]', 'Cisteina [INN-Spanish]', 'beta-Mercaptoalanine, L-', 'CHEBI:17561', 'HSDB 2109', '(2R)-2-amino-3-mercaptopropanoic acid', 'AI3-26559', 'alpha-Amino-beta-thiolpropionic acid, L-', 'alpha-Amino-beta-mercaptopropanoic acid, L-', 'alpha-Amino-beta-mercaptopropionic acid, L-', 'E 920', 'EINECS 200-158-2', 'Propanoic acid, 2-amino-3-mercapto-, (R)-', '2-Amino-3-mercaptopropanoic acid, (R)-', 'Cys', 'E920', 'UNII-K848JZ4886', 'Cysteine HCl', '(R)-(+)-Cysteine', 'CHEMBL863', 'K848JZ4886', 'DTXSID8022876', 'EC 200-158-2', 'Cisteinum (Latin)', 'MFCD00064306', '(+)-2-Amino-3-mercaptopropionic acid', 'Cysteinum (INN-Latin)', 'CYSTEINE (II)', 'CYSTEINE [II]', 'Cisteina (INN-Spanish)', 'E-920', 'CYSTEINE (MART.)', 'CYSTEINE [MART.]', 'Zystein', 'Hcys', 'b-Mercaptoalanine', '(2R)-2-amino-3-mercaptopropanoate', '(2R)-2-amino-3-sulfanylpropanoate', '3-mercapto-L-Alanine', 'ACETYLCYSTEINE IMPURITY B (EP IMPURITY)', 'ACETYLCYSTEINE IMPURITY B [EP IMPURITY]', 'Ecolan', '345909-32-2 (.xH2O)', 'l-cycteine', 'racemic cysteine', '(2R)-2-amino-3-sulfanylpropanoic acid hydrochloride', '2-amino-3-mercaptopropanoate', '1ssq', 'Ecolan (TN)', 'L-Cysteine, 97%', '.beta.-Mercaptoalanine', 'H-Cys-OH HCl H', '(2R)-2-amino-3-sulfanyl-propanoic acid', '1xt8', 'CYSTEINE [HSDB]', 'CYSTEINE [INCI]', 'L-Cysteine (JP17)', 'CYSTEINE [MI]', 'CYSTEINE [VANDF]', 'CYSTEINUM [HPUS]', 'L-CYSTEINE [JAN]', 'bmse000034', 'bmse000975', 'CYSTEINE [WHO-DD]', 'Epitope ID:140791', 'L-CYSTEINE [FHFI]', 'L-CYSTEINE [VANDF]', '2-Amino-3-mercaptopropionate', 'DTXCID302876', 'GTPL4782', 'L-Cysteine, >=97%, FG', 'L-2-Amino-3-mercaptopropanoate', '2-amino-3-mercapto-, (R)-', 'L-Cysteine from non-animal source', 'AIDS002953', '(R)-2-Amino-3-mercaptopropanoate', 'HY-Y0337', 'STR02584', '(R)-2-amino-3-mercapto-Propanoate', 'BDBM50109609', 's5635', '(R)-2-Amino-3-mercaptopropanoicacid', 'AKOS015854128', 'AM81648', 'CCG-266077', 'CS-W009027', 'DB00151', '(R)-2-amino-3-mercapto-Propanoic acid', 'NCGC00248803-01', '.alpha.-Amino-.beta.-thiolpropionic acid', 'L-Cysteine, BioUltra, >=98.5% (RT)', 'R-2-AMINO-3-MERCAPTOPROPIONIC ACID', 'L-Cysteine, SAJ special grade, >=98.5%', 'L-Cysteine, Vetec(TM) reagent grade, 97%', 'NS00008697', 'EN300-52823', 'C-9615', 'C00097', 'D00026', 'M03086', 'Propanoic acid,  2-amino-3-mercapto-, (R)-', 'L-Cysteine, Cell Culture Reagent (H-L-Cys-OH)', 'Q186474', 'Q-201286', 'Q-201328', 'BBAE7AE6-FC21-4D37-808D-C7F7A2BA637F', 'Q27115093', 'F0001-2369', 'F8880-8973', ""Flavor and Extract Manufacturers' Association No. 3263"", 'L-Cysteine, certified reference material, TraceCERT(R)', 'Z760035162', 'L-Cysteine; Acetylcysteine Imp. B (EP); Acetylcysteine Impurity B', 'inverted exclamation markY98%,from non-animal source,for cell culture', 'L-Cysteine, produced by Wacker Chemie AG, Burghausen, Germany, >=98.0%', 'L-Cysteine, from non-animal source, BioReagent, suitable for cell culture, >=98%', 'L-Cysteine hydrochloride monohydrate', '7048-04-6', 'H-Cys-OH.HCl.H2O', '(R)-2-Amino-3-mercaptopropanoic acid hydrochloride hydrate', 'L-Cysteine hydrochloride hydrate', 'cysteine hydrochloride monohydrate', 'L-CYSTEINE HCl MONOHYDRATE', '345909-32-2', 'L-Cysteine (hydrochloride hydrate)', 'L-Cysteine monohydrate monochloride', 'MFCD00065606', 'DL-Cysteine HCl Monohydrate', 'ZT934N0X4W', 'L-cysteine monohydrochloride monohydrate', '(2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride', '(R)-2-Amino-3-mercaptopropanoic acid hydrochloride xhydrate', 'ELCYS', 'NOURESS', 'H-Cys-OH.HCl', 'Cysteine hydrochloride (USP)', 'Cysteine hydrochloride [USP]', '(2R)-2-Amino-3-sulfanyl-propanoic acid hydrochloride monohydrate', 'CYSTEINE HYDROCHLORIDE [II]', 'NSC-755898', 'L-CysteineHclMonohydrate', 'CYSTEINE HYDROCHLORIDE [USP MONOGRAPH]', 'CYSTEINE HYDROCHLORIDE MONOHYDRATE [EP IMPURITY]', 'CYSTEINE HYDROCHLORIDE MONOHYDRATE [EP MONOGRAPH]', 'Cysteine, hydrochloride, hydrate (1:1:1)', 'Elcys (TN)', 'Cysteine hydrochloride monohydrate, L-', 'L-Cysteine HCl hydrate', 'CYSTEINE HCL [INCI]', 'UNII-ZT934N0X4W', 'SCHEMBL43390', 'cysteine hydrochloride hydrate', 'CHEBI:91248', 'DTXSID90990688', 'Cysteini hydrochloridum monohydricum', 'AC8040', 'L-Cysteine hydrochloride monohydrate;', 'CYSTEINE HYDROCHLORIDE [VANDF]', 'AKOS015855408', 'AKOS015907763', 'AM81651', 'CS-W017431', 'HY-W016715', 'L-Cysteine hydrochloride hydrate, 99%', 'L-cysteine monohydrochloride-monohydrate', 'NSC 755898', 'L-cysteine hydrochloride--water (1/1)', 'L-Cysteine hydrochloride hydrate (JP17)', 'L-CYSTEINE MONOHYDROCHLORIDE [FCC]', 'TS-03861', 'CYSTEINE HYDROCHLORIDE [ORANGE BOOK]', 'NS00078059', 'L-CYSTEINE HYDROCHLORIDE HYDRATE [JAN]', 'L-CYSTEINE, HYDROCHLORIDE, MONOHYDRATE', 'CYSTEINE, L-, HYDROCHLORIDE MONOHYDRATE', 'D02326', 'EC 615-117-8', 'L-Cysteine hydrochloride monohydrate, USP grade', 'L-Cysteine hydrochloride hydrate,98.5-101.5%', 'CYSTEINE HYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'L-Cysteine hydrochloride monohydrate, p.a., 98.5%', 'L-Cysteine hydrochloride monohydrate, >=99.0% (RT)', 'L-CYSTEINE, HYDROCHLORIDE, HYDRATE (1:1:1)', 'Q27163159', '(R)-2-Amino-3-mercaptopropanoicacidhydrochloridexhydrate', 'L-Cysteine hydrochloride monohydrate, BioUltra, >=99.0% (RT)', '(1R)-1-carboxy-2-sulfanylethan-1-aminium chloride--water (1/1)', 'L-Cysteine hydrochloride monohydrate, JIS special grade, >=99.0%', 'L-Cysteine hydrochloride monohydrate, reagent grade, >=98% (TLC)', 'L-Cysteine hydrochloride monohydrate, tested according to Ph.Eur.', 'Cysteine hydrochloride monohydrate, European Pharmacopoeia (EP) Reference Standard', 'L-Cysteine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'L-Cysteine hydrochloride monohydrate, 99%, FG, produced by Wacker Chemie AG, Burghausen, Germany', 'L-Cysteine hydrochloride monohydrate, FG, produced by Wacker Chemie AG, Burghausen, Germany, Food, 20 mesh', 'L-Cysteine hydrochloride monohydrate, from non-animal source, cell culture tested, meets EP, USP testing specifications', 'L-Cysteine hydrochloride monohydrate, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Cysteine hydrochloride monohydrate, Produced by Wacker Chemie AG, Burghausen, Germany, Life Science, 98.5-101.0% (Ph.Eur (2.2.20))', 'L-cysteine', 'L-Cysteine (hydrochloride hydrate)', '7048-04-6']"	121.019749	-0.6719000000000002	missing	mcedrug	pluskal_fda_drugs_5005_A18_id
RKWGIWYCVPQPMF-UHFFFAOYSA-N	RKWGIWYCVPQPMF	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	chlorpropamide	"['chlorpropamide', '94-20-2', 'Chloropropamide', 'Diabinese', 'Chlorpropamid', 'Diabenese', 'Glucamide', 'Meldian', 'Chlorodiabina', 'Chloronase', 'Diabeneza', 'Diabetoral', 'Adiaben', 'Catanil', 'Diabaril', 'Dynalase', 'Insulase', 'Melitase', 'Diabechlor', 'Diabenal', 'Mellinese', 'Millinese', 'Asucrol', 'Glisema', 'Oradian', 'Diabet-Pages', 'Diamel Ex', 'Prodiaben', '4-chloro-N-(propylcarbamoyl)benzenesulfonamide', '1-(4-Chlorophenylsulfonyl)-3-propylurea', 'Chlorpropamidum', 'Clorpropamida', 'Clorpropamide', 'Diabexan', '1-(p-Chlorobenzenesulfonyl)-3-propylurea', '1-Propyl-3-(p-chlorobenzenesulfonyl)urea', ""N-(4-Chlorophenylsulfonyl)-N'-propylurea"", ""N-(p-Chlorobenzenesulfonyl)-N'-propylurea"", ""N-Propyl-N'-(p-chlorobenzenesulfonyl)urea"", '1-(4-chlorophenyl)sulfonyl-3-propylurea', '1-(p-Chlorophenylsulfonyl)-3-propylurea', '4-Chloro-N-((propylamino)carbonyl)benzenesulfonamide', '1-p-Chlorophenyl-3-(propylsulfonyl)urea', 'NCI-C01752', ""n-Propyl-N'-p-chlorophenylsulfonylcarbamide"", '1-[(4-chlorobenzene)sulfonyl]-3-propylurea', '4-chloro-N-[(propylamino)carbonyl]benzenesulfonamide', 'Benzenesulfonamide, 4-chloro-N-((propylamino)carbonyl)-', 'WTM2C3IL2X', ""N-Propyl-N'-p-chlorphenylsulfonylcarbamide"", '1-((p-Chlorophenyl)sulfonyl)-3-propylurea', '4-Chloro-4-((propylamino)carbonyl)benzenesulfonamide', 'P 607', 'NSC 44634', 'NSC-44634', 'U-9818', 'NSC-626720', 'CHEBI:3650', '1-(4-chlorobenzenesulfonyl)-3-propylurea', 'DTXSID9020322', 'Benzenesulfonamide, 4-chloro-N-[(propylamino)carbonyl]-', 'Clorpropamid', 'MFCD00079004', 'Urea, 1-((p-chlorophenyl)sulfonyl)-3-propyl-', 'CHEMBL498', 'DTXCID30322', 'MLS000028395', 'Bioglumin', 'Insogen', 'NSC44634', 'NSC626720', 'CAS-94-20-2', 'NCGC00015216-11', 'Chlorporpamide', 'SMR000058364', 'Clorpropamide [DCIT]', 'chlorpropamide, alpha-form', 'Clorpropamide [Italian]', 'Urea, 1-[(p-chlorophenyl)sulfonyl]-3-propyl-', 'chlorpropamide, epsilon-form', 'chlorpropamide, epsilon`-form', 'CHLORPROPAMIDE (MART.)', 'CHLORPROPAMIDE [MART.]', 'CHLORPROPAMIDE (USP-RS)', 'CHLORPROPAMIDE [USP-RS]', 'Chlorpropamidum [INN-Latin]', 'Clorpropamida [INN-Spanish]', 'CHLORPROPAMIDE (EP IMPURITY)', 'CHLORPROPAMIDE [EP IMPURITY]', 'CHLORPROPAMIDE (USP MONOGRAPH)', 'CHLORPROPAMIDE [USP MONOGRAPH]', 'Diabinese (TN)', 'CCRIS 155', '1-(p-Chlorobenzensulfonyl)-3-propylurea', 'HSDB 2051', '4-chloro-n-(propylaminocarbonyl)benzenesulfonamide', 'SR-01000000060', '4-chloro-N-((propylaminocarbonyl)benzenesulfonamide', 'EINECS 202-314-5', 'UNII-WTM2C3IL2X', 'U-3818', 'NSC 626720', 'BRN 2218363', 'Diabinase', 'Urea, 1-((p-chloropenyl)sulfonyl)-3-propyl-', 'Prestwick_684', 'Chlorpropamide [USP:INN:BAN:JAN]', 'Spectrum_000144', '1-(4-chlorophenyl)sulfonyl-3-propyl-urea', 'Opera_ID_359', 'ADENYLOSUCCINICACID', 'Prestwick0_000323', 'Prestwick1_000323', 'Prestwick2_000323', 'Prestwick3_000323', 'Spectrum2_000089', 'Spectrum3_000347', 'Spectrum4_000284', 'Spectrum5_000719', 'WLN: GR DSWMVM3', 'Lopac-C-1290', 'chlorpropamide, delta-form', '1-(4-chloro-benzenesulfonyl)-3-n-propyl-urea', 'C 1290', 'CHLORPROPAMIDE [MI]', 'CHLORPROPAMIDE [INN]', 'CHLORPROPAMIDE [JAN]', 'Lopac0_000229', 'SCHEMBL23947', 'BSPBio_000325', 'BSPBio_002013', 'CHLORPROPAMIDE [HSDB]', 'KBioGR_000808', 'KBioGR_002273', 'KBioSS_000624', 'KBioSS_002274', 'MLS001148665', 'CHLORPROPAMIDE [VANDF]', 'DivK1c_000513', 'SPECTRUM1500185', 'SPBio_000018', 'SPBio_002246', 'BPBio1_000359', 'GTPL6801', 'CHLORPROPAMIDE [WHO-DD]', 'HMS501J15', 'KBio1_000513', 'KBio2_000624', 'KBio2_002273', 'KBio2_003192', 'KBio2_004841', 'KBio2_005760', 'KBio2_007409', 'KBio3_001233', 'KBio3_002753', 'Chlorpropamide (JP17/USP/INN)', 'cMAP_000007', 'NINDS_000513', 'HMS1569A07', 'HMS1920M05', 'HMS2091E08', 'HMS2096A07', 'HMS2233L19', 'HMS3259A17', 'HMS3260N19', 'HMS3373D09', 'HMS3428C03', 'HMS3652L03', 'HMS3713A07', 'Pharmakon1600-01500185', 'BCP09162', 'HY-B1429', 'CHLORPROPAMIDE [ORANGE BOOK]', 'Tox21_110102', 'Tox21_201391', 'Tox21_302789', 'Tox21_500229', 'AC8695', 'BDBM50344965', 'CCG-38905', 'NSC756690', 'NSC813219', 's4166', 'AKOS001482739', 'Tox21_110102_1', 'CS-4917', 'DB00672', 'KS-5316', 'LP00229', 'NC00503', 'NSC-756690', 'NSC-813219', 'SDCCGSBI-0050217.P005', 'IDI1_000513', 'MRF-0000539', 'NCGC00015216-01', 'NCGC00015216-02', 'NCGC00015216-03', 'NCGC00015216-04', 'NCGC00015216-05', 'NCGC00015216-06', 'NCGC00015216-07', 'NCGC00015216-08', 'NCGC00015216-09', 'NCGC00015216-10', 'NCGC00015216-12', 'NCGC00015216-13', 'NCGC00015216-14', 'NCGC00015216-17', 'NCGC00015216-18', 'NCGC00015216-23', 'NCGC00021451-03', 'NCGC00021451-04', 'NCGC00021451-05', 'NCGC00021451-06', 'NCGC00021451-07', 'NCGC00021451-08', 'NCGC00256414-01', 'NCGC00258942-01', 'NCGC00260914-01', 'SY052508', 'SBI-0050217.P004', 'AB00051944', 'C1220', 'Chlorpropamide, analytical standard, >=97%', 'EU-0100229', 'NS00005378', 'P-607', 'SW196839-3', 'D00271', 'U 9818', 'Urea, 1-propyl-3-(p-chloro-benzenesulfonyl)-', 'AB00051944_16', 'AB00051944_17', 'EN300-7388134', 'Q1075324', 'SR-01000000060-2', 'SR-01000000060-4', 'SR-01000000060-6', 'W-100205', '4-Chloro-N-[(propylamino)-carbonyl]benzenesulfonamide', 'BRD-K97746869-001-05-6', 'BRD-K97746869-001-15-5', 'Z276509110', '1-Chloro-4-(([(propylamino)carbonyl]amino)sulfonyl)benzene #', 'Chlorpropamide, European Pharmacopoeia (EP) Reference Standard', 'Chlorpropamide, United States Pharmacopeia (USP) Reference Standard', 'Chlorpropamide, Pharmaceutical Secondary Standard; Certified Reference Material', 'chlorpropamide', 'Chlorpropamide', '94-20-2']"	276.033541	1.6298900000000005	negative	mcedrug	pluskal_fda_drugs_5005_A18_id
FSVJFNAIGNNGKK-UHFFFAOYSA-N	FSVJFNAIGNNGKK	O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1	O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1	praziquantel	['praziquantel', '55268-74-1', 'Biltricide', 'Droncit', 'Pyquiton', 'Cesol', 'Embay 8440', 'Praziquantelum', 'Cysticide', 'Distocide', 'Prazinon', 'Praziquantelum [INN-Latin]', '2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one', 'CCRIS 4114', 'EMBAY-8440', 'Praziquantel (Biltricide)', '2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one', 'EINECS 259-559-6', 'NSC-757285', 'BRN 0761557', 'MLS000038419', 'DTXSID9021182', 'UNII-6490C9U457', '4H-Pyrazino(2,1-a)isoquinolin-4-one, 2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-', 'MFCD00058531', '135526-78-2', 'SMR000037139', '2-(cyclohexanecarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one', '2-(cyclohexanecarbonyl)-2,3,6,7-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one', '2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino(2,1-a)isoquinolin-4-one', 'DTXCID501182', 'Prasiquantel', '6490C9U457', 'Azinox', '5-24-03-00361 (Beilstein Handbook Reference)', 'Cutter Tape Tabs', 'BROADLINE COMPONENT PRAZIQUANTEL', 'NSC 757285', 'PROFENDER COMPONENT PRAZIQUANTEL', 'Praziquantel [USAN:USP:INN:BAN:JAN]', 'PRAZIQUANTEL COMPONENT OF BROADLINE', 'PRAZIQUANTEL COMPONENT OF PROFENDER', 'PRAZIQUANTEL (EMA EPAR: VETERINARY)', 'Praziquantelum (INN-Latin)', '2-cyclohexanecarbonyl-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one', 'PRAZIQUANTEL (MART.)', 'PRAZIQUANTEL [MART.]', 'PRAZIQUANTEL (USP-RS)', 'PRAZIQUANTEL [USP-RS]', 'Cutter', 'PRAZIQUANTEL (EP MONOGRAPH)', 'PRAZIQUANTEL (USP IMPURITY)', 'PRAZIQUANTEL [EP MONOGRAPH]', 'PRAZIQUANTEL [USP IMPURITY]', 'PRAZIQUANTEL (USP MONOGRAPH)', 'PRAZIQUANTEL [USP MONOGRAPH]', '(S)-2-(Cyclohexanecarbonyl)-2,3,6,7-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one', '2-cyclohexanecarbonyl-1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one', '4H-Pyrazino[2,1-a]isoquinolin-4-one, 2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-', 'Biltricide (TN)', 'Praziquantel (USAN:USP:INN:BAN:JAN)', '(+/-)-Praziquantel', 'SR-01000003100', 'prazicuantel', 'Prazitech', 'PraziCleanse', 'Bay-8440', 'Praziquantel (JAN/USP/INN)', 'Praziquantel,(S)', 'NCGC00016877-01', 'Prestwick_402', 'Praziquantel Tablets', 'CAS-55268-74-1', 'Praziquantel 100 microg/mL in Acetonitrile', 'DACTYMOR', 'Praziquantel Injection', 'Spectrum_001119', 'Opera_ID_378', 'Droncit Canine Cestocide', 'Droncit Feline Cestocide', 'Prestwick0_000260', 'Prestwick1_000260', 'Prestwick2_000260', 'Prestwick3_000260', 'Spectrum2_001288', 'Spectrum3_000550', 'Spectrum4_000482', 'Spectrum5_001064', 'PRAZIQUANTEL [MI]', 'PRAZIQUANTEL [INN]', 'PRAZIQUANTEL [JAN]', 'CHEMBL976', 'Tapeworm Dewormer for Cats', 'P 4668', 'PRAZIQUANTEL [USAN]', 'cid_4891', 'PRAZIQUANTEL [VANDF]', 'Lopac0_000909', 'Oprea1_163497', 'SCHEMBL44153', 'BSPBio_000080', 'BSPBio_002199', 'KBioGR_000963', 'KBioSS_001599', 'MLS000028528', 'MLS001201812', 'MLS001304085', 'MLS002548849', 'MLS006011880', 'DivK1c_000130', 'PRAZIQUANTEL [WHO-DD]', 'PRAZIQUANTEL [WHO-IP]', 'SPECTRUM1500494', 'SPBio_001295', 'SPBio_002299', 'Praziquantel-(cyclohexyl-d11)', 'BPBio1_000088', 'Durvet Feline Tape Tabsfor Cats', 'SCHEMBL16019896', 'BDBM74574', 'CHEBI:45267', 'CHEBI:91583', 'HMS500G12', 'KBio1_000130', 'KBio2_001599', 'KBio2_004167', 'KBio2_006735', 'KBio3_001699', 'P02BA01', 'PRAZIQUANTEL [GREEN BOOK]', 'TAPEWORM DEWORMER FOR DOGS', 'NINDS_000130', 'GLXC-26256', 'HMS1568D22', 'HMS1920J06', 'HMS2090J19', 'HMS2092A09', 'HMS2095D22', 'HMS3259K07', 'HMS3262F20', 'HMS3655O19', 'HMS3712D22', 'Pharmakon1600-01500494', 'PRAZIQUANTEL [ORANGE BOOK]', 'Praziquantel for system suitability', 'AMY16524', 'BCP17829', 'BCP28525', 'BCP30228', 'HY-B0244', 'WZB34336', 'Droncit 5.68% Injectible Solution', 'Tox21_110660', 'Tox21_201950', 'Tox21_302927', 'Tox21_500909', 'CCG-39773', 'NSC757285', 'Praziquantel, anthelminic, neurogenic', 's1691', 'PRAZIQUANTELUM [WHO-IP LATIN]', 'AKOS000541869', 'AKOS016398525', 'Tox21_110660_1', 'AC-8426', 'DB01058', 'LP00909', 'NC00468', 'SB49202', 'SDCCGSBI-0050884.P005', '2-(Cyclohexylcarbonyl)-1,2,3,6,7-11b-hexahydro-4H-pyrazinoe(2,1a)isoquinolin-4-one', 'IDI1_000130', 'NCGC00015818-04', 'NCGC00015818-05', 'NCGC00015818-06', 'NCGC00015818-07', 'NCGC00015818-08', 'NCGC00015818-11', 'NCGC00015818-12', 'NCGC00015818-14', 'NCGC00015818-15', 'NCGC00015818-26', 'NCGC00089733-02', 'NCGC00089733-03', 'NCGC00089733-04', 'NCGC00089733-05', 'NCGC00256422-01', 'NCGC00259499-01', 'NCGC00261594-01', 'AS-12459', 'BP166192', 'SY052322', 'SBI-0050884.P004', '(S)-Praziquantel; Praziquantel, (S)-Isomer', 'AB00052075', 'EU-0100909', 'FT-0630676', 'NS00010534', 'P2125', 'SW196645-3', '1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one', 'Worm and Parasites Aquarium Cure Program Salt', '2-(cyclohexanecarbonyl)-2,3,6,7-tetrahydro-', 'C07367', 'D00471', 'EN300-123768', 'Worm and Parasites Aquarium Cure Program Fresh', 'AB00052075-13', 'AB00052075-15', 'AB00052075_16', 'AB00052075_17', 'Praziquantel, VETRANAL(TM), analytical standard', 'A830562', 'Q424145', 'Prazi-C Tablets (OTC), Praziquantel Tablets (Rx)', 'Praziquantel, Antibiotic for Culture Media Use Only', 'Q-201612', 'SR-01000003100-3', 'SR-01000003100-5', 'SR-01000003100-7', 'BRD-A21858158-001-05-2', 'BRD-A21858158-001-16-9', 'SR-01000003100-16', 'F0037-0136', 'Z1554103331', 'Praziquantel, European Pharmacopoeia (EP) Reference Standard', 'Praziquantel, United States Pharmacopeia (USP) Reference Standard', '2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro- 4H-pyrazino[2,1-a]-isoquinolin-4-one', '2-(Cyclohexylcarbonyl)-1,2,3,6,7-11b-hexahydro-4H-pyrazino[2,1-aisoquinolin-4-one', '2-[cyclohexyl(oxo)methyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one', '2-Cyclohexylcarbonyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino(2,1-a)isoquinolin-4-one', 'Praziquantel for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Praziquantel, Pharmaceutical Secondary Standard; Certified Reference Material', 'Droncit Canine Cestocide Tablets, Droncit Feline Cestocide Tablets, Praziquantel 34 (Rx), Tapeworm Dewormer for Cats (OTC), Tapeworm Dewormer for Dogs (OTC)', 'InChI=1/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H', 'praziquantel', 'Praziquantel', '55268-74-1']	312.183778	2.4254800000000003	positive	mcedrug	pluskal_fda_drugs_5005_A18_id
CESYKOGBSMNBPD-UHFFFAOYSA-N	CESYKOGBSMNBPD	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	methyclothiazide	['methyclothiazide', '135-07-9', 'Enduron', 'Aquatensen', 'Duretic', 'Methyclothiazid', 'Methycyclothiazide', 'Enduronum', 'Methychlothiazide', 'METHYLCLOTHIAZIDE', 'Methylcyclothiazide', 'Methylchlorothiazide', 'Ciba 7272-Su', 'Aquaresen', 'Meticlotiazida', 'Meticlotiazide', 'Methyclothiazidum', 'NSC-110431', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide', 'Meticlotiazida [INN-Spanish]', 'Methyclothiazidum [INN-Latin]', 'NSC 110431', 'HSDB 3363', 'Aquatensen;Enduron', 'EINECS 205-172-2', 'UNII-L3H46UAC61', 'CI-625', 'BRN 0765361', 'L3H46UAC61', '6-Chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'DTXSID6023313', 'Methyclothiazide, (+)-', 'Methyclothiazide, (-)-', '6-Chloro-3-chloromethyl-2-methyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', 'NSC110431', 'R00UUL4SRN', 'R6KDH2S0SX', 'MLS002704228', 'CHEBI:6847', 'DTXCID403313', '6-Chloro-3-(chloromethyl)-2-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '96783-15-2', 'EUTRON COMPONENT METHYCLOTHIAZIDE', 'Naturon (VAN)', 'NCGC00167446-01', 'ENDURONYL COMPONENT METHYCLOTHIAZIDE', 'METHYCLOTHIAZIDE COMPONENT OF EUTRON', 'Methyclothiazide [USAN:USP:INN:BAN:JAN]', 'DIUTENSEN-R COMPONENT METHYCLOTHIAZIDE', 'Meticlotiazide [DCIT]', 'METHYCLOTHIAZIDE COMPONENT OF ENDURONYL', 'METHYCLOTHIAZIDE COMPONENT OF DIUTENSEN-R', 'Meticlotiazida (INN-Spanish)', 'Methyclothiazidum (INN-Latin)', 'METHYCLOTHIAZIDE (MART.)', 'METHYCLOTHIAZIDE [MART.]', 'METHYCLOTHIAZIDE (USP-RS)', 'METHYCLOTHIAZIDE [USP-RS]', 'METHYCLOTHIAZIDE (USP MONOGRAPH)', 'METHYCLOTHIAZIDE [USP MONOGRAPH]', '(+/-)-6-CHLORO-3-(CHLOROMETHYL)-3,4-DIHYDRO-2-METHYL-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide, (+)-', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide, (-)-', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide', '96783-14-1', 'CAS-135-07-9', 'Enduron (TN)', 'Methyclothiazide (USAN:USP:INN:BAN:JAN)', 'Methyclothiazide (JAN/USP/INN)', 'UNII-R00UUL4SRN', 'UNII-R6KDH2S0SX', 'CHEMBL1577', 'SCHEMBL49396', 'METHYCLOTHIAZIDE [MI]', '(+-)-6-Chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'METHYCLOTHIAZIDE [INN]', 'METHYCLOTHIAZIDE [JAN]', 'METHYCLOTHIAZIDE [HSDB]', 'METHYCLOTHIAZIDE [USAN]', 'GTPL7235', 'METHYCLOTHIAZIDE [VANDF]', 'C03AA08', 'METHYCLOTHIAZIDE [WHO-DD]', 'HMS3264D19', 'HMS3652E06', 'Pharmakon1600-01503841', 'HY-B0562', 'Tox21_112450', 'NSC760078', 's4057', 'METHYCLOTHIAZIDE [ORANGE BOOK]', 'AKOS015896465', 'Tox21_112450_1', 'CCG-213705', 'DB00232', 'KS-5138', 'NSC-760078', '6-chloro-3-chloromethyl-3,4-dihydro-2-methyl-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide', 'NCGC00167446-02', 'NCGC00167446-03', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide, (+-)-', '6-Chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-2H-1,2, 4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'AS-12982', 'SMR001550236', 'NS00010492', 'SW219271-1', 'C07765', 'D00656', 'EN300-122353', 'G12545', 'WLN: T66 BSWN EM DHJ C1 D1G HG ISZW', 'AB01014600_03', 'AB01014600_04', 'A806880', 'Q6823919', 'BRD-A95340155-001-05-5', '3-AMINO-3-(2,5-DIHYDROXY-PHENYL)-PROPIONICACID', 'Z1541759222', '6-Chloro-3-(chloromethyl)-3,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE, 6-CHLORO-3-(CHLOROMETHYL)-3,4-DIHYDRO-2-METHYL-, 1,1-DIOXIDE, (+/-)-', '2H-1,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide', '6-chloranyl-3-(chloromethyl)-2-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', '6-Chloro-3-(chloromethyl)-2-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide #', '6-chloro-3-(chloromethyl)-2-methyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', 'methyclothiazide', 'Methyclothiazide', '135-07-9']	358.956803	0.0016699999999999	negative	mcedrug	pluskal_fda_drugs_5005_A18_id
BHQCQFFYRZLCQQ-OELDTZBJSA-N	BHQCQFFYRZLCQQ	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	cholic acid	['cholic acid', '81-25-4', 'Cholalic acid', 'cholate', 'Colalin', 'Cholalin', 'Cholsaeure', 'Cholbam', 'cholicacid', 'kolbam', 'NSC-6135', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid', 'Cholic acid, 5beta-', '3,7,12-Trihydroxycholanic acid', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid', 'Cholic acid [USAN]', 'HSDB 982', '(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'SODIUM CHOLATE', 'UNII-G1JO7801AE', 'MFCD00003672', 'CCRIS 1626', 'G1JO7801AE', 'CHEBI:16359', 'EINECS 201-337-8', '(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)-', 'BRN 2822009', 'TERPENES AND TERPENOIDS', 'CHEMBL205596', 'DTXSID6040660', 'NSC6135', 'EC 201-337-8', '3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate', '4-10-00-02072 (Beilstein Handbook Reference)', '17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol', '129874-08-4', 'CHD', 'Cholic acid (USAN)', 'orphacol', '3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholan-24-oic acid', '5beta-Cholan-24-oic acid, 3alpha,7alpha,12alpha-trihydroxy-', 'C24H40O5', '3,7,12-Trihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,12alpha)-', '3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha)', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-', 'Cholic acid (sodium)', '4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'CHOLIC ACID (USP-RS)', 'CHOLIC ACID [USP-RS]', 'CHOLIC ACID (EP IMPURITY)', 'CHOLIC ACID [EP IMPURITY]', '(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid', '(3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)-', '(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', 'SMR000112165', 'Colalin (VAN)', 'Cholsaeure [German]', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', '361-09-1', 'URSODEOXYCHOLIC ACID IMPURITY B (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY B [EP IMPURITY]', 'Cholalate', 'OrphacolReg', 'cholic-acid', 'Orphacol&Reg;', '5b-Cholate', '5b-Cholic acid', 'CholsA currencyure', 'Cholbam (TN)', 'Cholic acid (8CI)', '5.beta.-Cholic acid', 'Spectrum5_002005', 'CHOLIC ACID [MI]', '3alpha,7alpha,12alpha-Trihydroxycholanic acid', 'bmse000650', 'CHOLIC ACID [FCC]', 'CHOLIC ACID [JAN]', 'CHOLIC ACID [HSDB]', 'BIDD:PXR0196', 'SCHEMBL27461', 'GTPL609', '3.alpha.,7.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid', 'MLS001066422', 'MLS002207051', 'CHOLIC ACID [WHO-DD]', '3a,7a,12a-Trihydroxycholanate', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid', 'CHOLIC ACID [EMA EPAR]', 'DTXCID4020660', 'BDBM21680', '3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure [German]', 'CHOLIC ACID [ORANGE BOOK]', 'HMS2268L18', '3a,7a,12a-Trihydroxy-b-cholanate', '3a,7a,12a-Trihydroxycholanic acid', 'HY-N0324', '3a,7a,12a-Trihydroxy-5b-cholanate', '5b-Cholanic acid-3a,7a,12a-triol', 'LMST04010001', 's3742', '3a,7a,12a-Trihydroxy-5b-cholanoate', '3a,7a,12a-Trihydroxy-beta-cholanate', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid (Cholic Acid)', 'AKOS005622502', '3a,7a,12a-Trihydroxy-b-cholanic acid', 'CCG-268746', 'CS-6608', 'DB02659', '3a,7a,12a-Trihydroxy-5A-cholanic acid', '3a,7a,12a-Trihydroxy-5b-cholanic acid', 'NCGC00142384-03', '3a,7a,12a-Trihydroxy-5b-cholanoic acid', '3a,7a,12a-Trihydroxy-beta-cholanic acid', '4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid', 'AS-69849', 'BP-30084', '3a,7a,12a-Trihydroxy-5b-cholan-24-oate', 'Cholic acid, Vetec(TM) reagent grade, 98%', 'NS00010900', 'Cholic acid, from ox or sheep bile, >=98%', '3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid', 'C-5900', 'C00695', 'D10699', 'EN300-6766788', 'A830252', 'Q287415', 'SR-01000765698', '3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid', 'SR-01000765698-4', '3.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid', '3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxycholansaeure', '3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanic acid', '3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanoic acid', 'Z1954806455', '3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate', 'Cholic acid, British Pharmacopoeia (BP) Reference Standard', 'Cholic acid, European Pharmacopoeia (EP) Reference Standard', '17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol', '5.beta.-Cholan-24-oic acid,7.alpha.,12.alpha.-trihydroxy-', '5beta-Cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7CI)', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol 5beta-Cholic acid', 'Cholic acid, 500 mug/mL in methanol, certified reference material', 'Cholic acid, United States Pharmacopeia (USP) Reference Standard', '17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol', '3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxy-5-.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy-', '(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid sodium salt', '(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid', '17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.alpha.,12.alpha.-triol', '3,7,12-Trihydroxy-cholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9CI)', 'Cholan-24-oic acid,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', '(4R)-4-((3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', '(R)-4-((3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '10321-98-9', 'CHOLAN-24-OIC ACID, 3,7,12-TRIHYDROXY-, (3-.ALPHA.,5-.BETA.,7-.ALPHA.,12-.ALPHA.)-', 'cholic acid', 'Cholic acid (sodium)', '361-09-1']	408.287574	3.4487000000000023	both	mcedrug	pluskal_fda_drugs_5005_A18_id
IPWKIXLWTCNBKN-UHFFFAOYSA-N	IPWKIXLWTCNBKN	Cc1ncc([N+](=O)[O-])n1CC(O)CCl	Cc1ncc([N+](=O)[O-])n1CC(O)CCl	Ornidazole	['Ornidazole', '16773-42-5', 'Tiberal', 'Ro 7-0207', 'Ornidazolum', 'Madelen', '1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', '1-(3-Chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole', 'Ornidazol', '1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol', 'NSC 95075', 'Ro-70207', '1-(2-Hydroxy-3-chloropropyl)-2-methyl-5-nitroimidazole', 'CHEBI:75176', 'alpha-(Chloromethyl)-2-methyl-5-nitroimidazole-1-ethanol', 'alpha-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol', 'NSC-95075', '1H-Imidazole-1-ethanol, alpha-(chloromethyl)-2-methyl-5-nitro-', '1H-Imidazole-1-ethanol, .alpha.-(chloromethyl)-2-methyl-5-nitro-', 'MLS000028628', '62XCK0G93T', 'alpha-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol', 'DTXSID4045420', 'NSC95075', 'MFCD00057960', '.alpha.-(Chloromethyl)-2-methyl-5-nitroimidazole-1-ethanol', 'SMR000058726', 'Imidazole-1-ethanol, .alpha.-(chloromethyl)-2-methyl-5-nitro-', 'RO-7-0207', '1-chloro-3-(2-methyl-5-nitro-1-imidazolyl)-2-propanol', 'DTXCID2025420', 'Ornidal', 'Ornidazole [USAN:INN]', 'Ornidazol [INN-Spanish]', 'Ornidazolum [INN-Latin]', '(R)-Ornidazole', 'CCRIS 9030', 'SR-01000000256', 'EINECS 240-826-0', 'BRN 0614299', 'UNII-62XCK0G93T', 'Ornidazole,(S)', 'NCGC00016723-01', 'Prestwick_584', 'CAS-16773-42-5', '1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol', 'ORNIDAZOLE [MI]', 'ORNIDAZOLE [INN]', 'alpha-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol [German]', 'Opera_ID_1555', 'Ornidazole (USAN/INN)', 'Prestwick0_000164', 'Prestwick1_000164', 'Prestwick2_000164', 'Prestwick3_000164', '(.+/-.)-Ornidazole', 'ORNIDAZOLE [USAN]', 'ORNIDAZOLE [MART.]', 'NCIOpen2_006374', 'ORNIDAZOLE [WHO-DD]', 'SCHEMBL43039', 'BSPBio_000027', '5-23-05-00072 (Beilstein Handbook Reference)', 'MLS001424188', 'SPBio_001948', 'Ornidazole, analytical standard', 'BPBio1_000031', 'CHEMBL1449676', '1-chloro-3-(2-methyl-5-nitro-imidazol-1-yl)propan-2-ol', 'IPWKIXLWTCNBKN-UHFFFAOYSA-N', 'HMS1568B09', 'HMS2051D22', 'HMS2093J22', 'HMS2095B09', 'HMS2234L22', 'HMS3373M17', 'HMS3393D22', 'HMS3652C03', 'HMS3712B09', 'Imidazole-1-ethanol, alpha-(chloromethyl)-2-methyl-5-nitro-', 'Pharmakon1600-01505981', 'BCP12975', 'BCP13382', 'BCP34382', 'HY-B0508', 'Tox21_110582', 'BDBM50247904', 'NSC759295', 's3121', 'AKOS005111039', 'AKOS015894928', 'Tox21_110582_1', 'AB02333', 'AC-2025', 'AM86682', 'CCG-101064', 'CCG-213587', 'DB13026', 'NC00314', 'NSC-759295', 'NCGC00018275-02', 'NCGC00018275-05', 'AS-12121', 'SBI-0206881.P001', 'AB00513814', 'FT-0630433', 'NS00004561', 'O0417', 'SW196758-4', 'D05274', 'AB00383044_14', 'AB00383044_15', 'EN300-6731079', 'A810899', 'Ornidazole Levo-;Ornidazole Impurity 7;Levornidazole', 'Q-201520', 'Q2358146', 'SR-01000000256-3', 'SR-01000000256-4', 'BRD-A42759514-001-03-1', 'BRD-A42759514-001-09-8', 'Z1269240018', '.alpha.-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol', '1-chloro-3-(2-methyl-5-nitro-1N-imidazol-1-yl)propan-2-ol', '.alpha.-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol', '1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol #', 'Ornidazole,1(3-chloro-2-hydroxypropyl)-2-methyl-5-nitro imidazole', 'Ornidazole, (R)-;(R)-1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', 'Ornidazole', 'Ornidazole', '16773-42-5']	219.041069	0.2641	positive	mcedrug	pluskal_fda_drugs_5005_A18_id
MMHHPKCJJIFLBQ-QFIPXVFZSA-N	MMHHPKCJJIFLBQ	COC(=O)C(Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl	COC(=O)[C@H](Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl	Carotegrast methyl	['Carotegrast methyl', '401905-67-7', 'yl]phenyl]propanoate', 'OYK17DYO9M', 'Carotegrast methyl (JAN)', 'methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate', 'AJM300', 'CAROTEGRAST METHYL [JAN]', '(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid', 'UNII-OYK17DYO9M', 'Carogra', 'Carotegrast methyl [WHO-DD]', 'SCHEMBL10329624', 'GTPL10510', 'AJM-300', 'DTXSID60193189', 'Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6- (dimethylamino)-1-methyl-2,4-dioxoquinazolin-3- yl]phenyl]propanoate', 'methyl (2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[6-(dimethylamino)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl]phenyl}propanoate', 'AKOS040751036', 'MS-30291', 'HY-124290', 'CS-0086113', 'D09799', 'F94791', '(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-', 'Q27285918', 'Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-', 'L-Phenylalanine, N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1,4-dihydro-1-methyl-2,4- dioxo-3(2H)-quinazolinyl)-, methyl ester', 'L-PHENYLALANINE, N-(2,6-DICHLOROBENZOYL)-4-(6-(DIMETHYLAMINO)-1,4-DIHYDRO-1-METHYL-2,4-DIOXO-3(2H)-QUINAZOLINYL)-, METHYL ESTER', 'Carotegrast methyl', 'Carotegrast methyl', '401905-67-7']	568.128025	4.267620000000004	positive	mcedrug	pluskal_fda_drugs_5005_A18_id
LBHLFPGPEGDCJG-UHFFFAOYSA-N	LBHLFPGPEGDCJG	COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1	COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1	Tafenoquine	['Tafenoquine', '106635-80-7', 'Etaquine', 'Arakoda', 'SB-252263-AAB', 'WR 238605', 'UNII-262P8GS9L9', 'Tafenoquine free base', 'WR238605', '262P8GS9L9', 'N(4)-(2,6-Dimethoxy-4-methyl-5-((3-trifluoromethyl)phenoxy)-8-quinolinyl)-1,4-pentanediamine', '106635-80-7 (free base)', '4-N-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine', 'Tafenoquine (USAN)', 'TAFENOQUINE [USAN]', '1,4-Pentanediamine, N4-(2,6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)-8-quinolinyl)-', 'N4-(2,6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine', 'TAFENOQUINE (MART.)', 'TAFENOQUINE [MART.]', 'SB-252263', 'tafenoquina', 'tafenoquinum', 'Tafenoquine [USAN:INN:BAN]', '1,4-Pentanediamine, N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolinyl]-', 'N4-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine', 'TAFENOQUINE [MI]', 'TAFENOQUINE [INN]', '(R)-N3-(2,6-Dimethoxy-4-methyl-5-(3-trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine', 'TAFENOQUINE [WHO-DD]', 'SCHEMBL347388', 'CHEMBL298470', 'GTPL9722', 'DTXSID90869466', 'P01BA07', 'CHEBI:135752', 'CHEBI:141487', 'EX-A3146', 'AKOS030632170', 'DB06608', 'SB16555', '(RS)-N(sup 3)-(2,6-Dimethoxy-4-methyl-5-(3-trifluoro-methylphenoxy)quinolin-8-yl)pentane-1,4-diamine', 'HY-111529', 'CS-0042381', 'WR 238,605', 'D10490', 'D87160', 'EN300-19754461', 'Q2387553', 'N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]pentane-1,4-diamine', '(+/-)-8-[(4-amino-1-methylbutyl)amino]-2,6-dimethoxy-4-methyl-5-(3-trifluoromethylphenoxy) quinoline', '(4-Amino-1-methylbutyl){2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy](8-quinolyl)}amine', 'N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine', 'rac-N(4)-(2,6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine', 'Tafenoquine succinate', '106635-81-8', 'WR238605 succinate', 'WR-238605', 'Krintafel', 'UNII-DL5J0B8VSS', 'DL5J0B8VSS', 'Tafenoquine succinate [USAN]', 'Tafenoquine (Succinate)', 'SB-252263-AX', '106635-81-8 (succinate)', 'N4-(2,6-Dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine succinate(1:1)', 'Tafenoquine succinate (USAN)', 'N4-(2,6-dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diamine succinate', 'Krintafel (TN)', '(4RS)-N4-(2,6-DIMETHOXY-4-METHYL-5-(3-(TRIFLUOROMETHYL)PHENOXY)QUINOLIN-8-YL)PENTANE-1,4-DIAMINE BUTANEDIOATE', '(4RS)-N4-{2,6-Dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine butanedioate', 'Arakoda (TN)', 'WR 238605 Succinate', 'MLS006010680', 'WR 238605 (Succinate)', 'SCHEMBL1004186', 'CHEMBL2364635', 'DTXSID10910065', 'TAFENOQUINE SUCCINATE [MI]', 'AKOS037648507', 'TAFENOQUINE SUCCINATE [WHO-DD]', 'HY-111529A', 'Tafenoquine succinate, >=95% (HPLC)', 'BS-14295', 'butanedioic acid;4-N-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine', 'SMR004701662', 'TAFENOQUINE SUCCINATE [ORANGE BOOK]', 'CS-0083862', 'D10670', 'D80913', 'A904698', 'Q27276464', '8-[(4-amino-1-methylbutyl)amino]-2,6-dimethoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline succinate', '8-[(4-Amino-1-methylbutyl)amino]-2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinoline succinate', 'N4-(2,6-Dimethoxy-4-methyl-5-(3-(trifluoromethyl)phenoxy)quinolin-8-yl)pentane-1,4-diaminesuccinate(1:1)', 'Tafenoquine', 'Tafenoquine (Succinate)', '106635-81-8']	463.208276	3.142730000000001	positive	mcedrug	pluskal_fda_drugs_5005_A18_id
MLDQJTXFUGDVEO-UHFFFAOYSA-N	MLDQJTXFUGDVEO	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Sorafenib	"['Sorafenib', '284461-73-0', 'Nexavar', 'BAY 43-9006', 'sorafenibum', '4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENOXY)-N-METHYLPICOLINAMIDE', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', 'Sorafenib free base', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide', '100012-18-8', 'UNII-9ZOQ3TZI87', '9ZOQ3TZI87', 'BAY-43-9006', ""N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea"", '4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide', 'DTXSID7041128', 'CHEBI:50924', 'HSDB 8173', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide', '284461-73-0 (free base)', 'MFCD06411450', 'BAY43-9006', 'CHEMBL1336', '4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE', 'EC 608-209-4', 'BAY-439006', 'Sorafenib [INN]', '2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-', '4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide', 'Sorafenib (Nexavar)', 'SORAFENIB (MART.)', 'SORAFENIB [MART.]', '4-(4-{3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide', 'Donafenib (Sorafenib D3)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-', 'NSC-724772', 'NCGC00167488-01', 'Sorafenib [USAN:INN:BAN]', 'SR-00000000529', '1uwh', '3gcs', '3heg', '4asd', 'Hit compound, 8', 'Sorafenib, 4', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)phenoxy)-N-methylpyridine-2-carboxamide', '4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENOXY)-N(SUP 2)-METHYLPYRIDINE-2-CARBOXAMIDE', ""4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide; BAY 43-9006; N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[4-[2-(N-methylcarbamoyl)-4-pyridyloxy]phenyl]urea; Nevaxar; Sorafenib"", ""Manganese(4+), chloro[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl-kappaN21,kappaN22,kappaN23,kappaN24)tetrakis[1-methylpyridiniumato]](2-)]-, chloride (1:4), (SP-5-12)-"", 'BAY 439006', 'Kinome_766', 'SORAFENIB BASE', 'SORAFENIB [MI]', 'Sorafenib (USAN/INN)', 'SORAFENIB [USAN]', 'Nexavar (TN) (Bayer)', 'sorafenib tosilate hydrate', 'SORAFENIB [VANDF]', 'SCHEMBL8218', 'SORAFENIB [WHO-DD]', 'SORAFENIB [EMA EPAR]', 'BAY 43-9006; Sorafenib', 'cid_216239', 'GTPL5711', 'DTXCID5021128', 'BDBM16673', 'L01XE05', 'BCPP000064', 'HMS2043A18', 'HMS3244A15', 'HMS3244A16', 'HMS3244B15', 'HMS3656N20', 'K00597a', 'BCP01767', 'BCP34023', 'EX-A2894', 'BAY439006', 'NSC747971', 'NSC800934', 's7397', 'AKOS005560229', 'AC-1674', 'CCG-269400', 'CS-1590', 'DB00398', 'NSC-747971', 'NSC-800934', 'PB14443', 'SB19942', 'SF-0529', 'BAY-43-0006', 'Sorafenib free base (BAY-43-9006)', 'NCGC00167488-02', 'NCGC00167488-03', 'NCGC00167488-04', 'NCGC00167488-05', 'NCGC00167488-07', 'NCGC00167488-14', '4(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide', 'BS164413', 'HY-10201', ""N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcar bamoyl)-4-pyridyloxy)phenyl)urea"", 'SY009239', 'PA-216239', 'AM20090614', 'NS00005946', 'SW202562-4', 'BA4 43 9006', 'D08524', 'EN300-120647', 'AB00933189-05', 'AB00933189-06', 'AB00933189_08', 'A819449', 'Q421136', 'Q-201728', 'SR-00000000529-1', 'BRD-K23984367-001-01-8', 'Z89277543', 'BAY 439006; BAY439006; BAY-439006', 'Sorafenib (D3); CM-4307; CM 4307; CM4307;Bay 43-9006 (D3)', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl) ureido) phenoxy)-N-methylpicolinamide', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl) ureido)phenoxy)-N-methylpicolinamide', ""N-(3-trifluoromethyl-4-chlorophenyl)-N'-(4-(2-methylcarbamoyl pyridin-4-yl)oxyphenyl)urea"", '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N(sup 2)- methylpyridine-2-carboxamide', '4-(4-(3-(4-chloro-3-trifluoromethylphenyl)ureido)phenoxy)pyridine-2- carboxyllic acid methyamide-4-methylbenzenesulfonate', '4-(4-{3-[4-chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)- N-methylpyridine-2-carboxamide', '4-(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N2-methylpyridine-2-carboxamide', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-picolinamide;tosylic acid', '4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)-amino]phenoxy}-N-methylpyridine-2-carboxamide', '4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-N-methyl-pyridine-2-carboxamide', ""Manganese(4+), chloro[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl-N21,N22,N23,N24)tetrakis[1-methylpyridiniumato]](2-)]-, chloride (1:4), (SP-5-12)-"", ""N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4- pyridyloxy)phenyl)urea"", ""N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl) urea"", 'Sorafenib (Tosylate)', '475207-59-1', 'Sorafenib', 'Sorafenib (Tosylate)', '475207-59-1']"	464.086303	3.754240000000001	both	mcedrug	pluskal_fda_drugs_5005_A19_id
GHOKWGTUZJEAQD-ZETCQYMHSA-N	GHOKWGTUZJEAQD	CC(C)(CO)C(O)C(=O)NCCC(=O)O	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O	pantothenic acid	['pantothenic acid', 'D-pantothenic acid', '79-83-4', 'vitamin B5', 'pantothenate', 'Chick antidermatitis factor', '(R)-pantothenate', '(+)-Pantothenic acid', '(R)-pantothenic acid', '(D)-(+)-Pantothenic acid', 'PANTOTHENOIC ACID', 'HSDB 1020', 'Kyselina pantothenova', 'Kyselina pantothenova [Czech]', 'Pantothenic acid (d)', 'BRN 1727064', 'Pantothenic Acid [BAN]', 'D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-', 'EINECS 201-229-0', 'Vitamin B-5', 'B 5, Vitamin', 'UNII-19F5HK2737', 'CHEBI:46905', 'Pantothenic acid, D-', '3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid', 'N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine', '(D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine', '19F5HK2737', 'DTXSID9023417', 'N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE', '4-04-00-02569 (Beilstein Handbook Reference)', 'Pantothenic acid (BAN)', '(+)-Pantothenate', 'PANTOTHENIC ACID (MART.)', 'PANTOTHENIC ACID [MART.]', '(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine', '3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid', 'N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-beta-alanine', 'd-pantothenate', 'PAU', 'B5, Vitamin', 'Vitamin B 5', 'pantothenic-acid', 'MFCD00020513', 'Pantotenico acido', 'N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-beta-ALANINE', 'delta-Pantothenate', 'Pantothen Pharmaselect', 'delta-Pantothenic acid', '(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'D-(+)-pantothenic acid', '(D)-(+)-Pantothenate', 'N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine', 'bmse000287', '3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'SCHEMBL5436', 'CHEMBL1594', 'Pantothen Pharmaselect (TN)', 'VITAMIN B5 [VANDF]', 'PANTOTHENIC ACID [MI]', '(+)-(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'Pantothenic acid, D- (8CI)', 'DTXCID203417', 'GTPL4668', 'Pantothenic acid (pantothenate)', 'PANTOTHENIC ACID [HSDB]', 'PANTOTHENIC ACID [INCI]', 'PANTOTHENIC ACID [VANDF]', '()-pantothenate;()-vitamin B5', 'VITAMIN B5 [GREEN BOOK]', 'GHOKWGTUZJEAQD-ZETCQYMHSA-N', 'PANTOTHENIC ACID [WHO-DD]', 'HMS2090P08', 'HMS3656K08', 'HY-B0430', '.beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-', 'AKOS016010488', 'PANTOTHENIC ACID [ORANGE BOOK]', 'DB01783', 'NCGC00346610-01', 'AS-75446', 'SBI-0206933.P001', 'NS00069969', 'SW220291-1', 'C00864', 'D07413', 'E83797', 'EN300-113766', 'Pantothenic Acid (Technical Grade, Contains Lactone)', 'Q63390527', 'D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine', '450B5472-A689-4BCA-9BC1-58691B72D00F', 'N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-ss-alanine', '3-((R)-2,4-Dihydroxy-3,3-dimethyl-butyrylamino)-propionic acid', '3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-,(R)-', 'beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-', '3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid', 'b-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- (9CI)', 'N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-.BETA.-ALANINE', '867-81-2', 'SODIUM PANTOTHENATE', 'Sodium D-pantothenate', 'Sodium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate', 'D-Pantothenic acid sodium', 'D-Pantothenic Acid Sodium Salt', 'Pantothenate sodium', 'Sodium pantothenic acid', 'D-Pantothenic acid (sodium)', 'Panthoject', 'Pantothenic acid, monosodium salt, D-', 'OES0R93F0C', 'DTXSID4047173', 'MFCD00002767', 'sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate', 'D-Pantothenate Sodium', 'UNII-OES0R93F0C', 'Pantothenic acid, sodium salt', 'CCRIS 1905', 'HSDB 760', 'vitamin B5 sodium', 'EINECS 212-768-6', 'Pantothenate sodium salt', 'Sodium Pantothenate,(S)', 'C9H16NNaO5', 'pantothenic acid sodium salt', 'Panthothenic acid sodium salt', 'SCHEMBL124920', 'DTXCID2027173', 'HY-B0430A', 'HMS2093P20', 'SODIUM PANTOTHENATE [HSDB]', 'SODIUM PANTOTHENATE [INCI]', 'Tox21_302487', 'PANTOTHENATE SODIUM [WHO-DD]', 'Sodium N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, (R)-', 'AKOS016844020', 'CCG-213530', 'CS-5150', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, monosodium salt, (R)-', 'NCGC00256852-01', 'CAS-867-81-2', 'PANTOTHENIC ACID SODIUM SALT [MI]', 'NS00079867', 'P0013', 'D11519', 'O12072', 'EN300-7438171', 'Q-201535', 'Q27285618', 'Z1741981540', 'SODIUM 3-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANAMIDO]PROPANOATE', 'beta-Alanine, N-((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, monosodium salt', 'beta-Alanine, N-((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, sodium salt (1:1)', '.BETA.-ALANINE, N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-, SODIUM SALT (1:1)', 'pantothenic acid', 'D-Pantothenic acid (sodium)', '867-81-2']	219.110673	-1.0432999999999997	both	mcedrug	pluskal_fda_drugs_5005_A19_id
ZLHZLMOSPGACSZ-NSHDSACASA-N	ZLHZLMOSPGACSZ	O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1	O=[N+]([O-])c1cn2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COc2n1	Pretomanid	['Pretomanid', 'PA-824', '187235-37-6', 'PA824', 'PA 824', '(S)-2-Nitro-6-((4-(trifluoromethoxy)benzyl)oxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine', '(S)-PA 824', 'UNII-2XOI31YC4N', '2XOI31YC4N', 'PA-824(Pretomanid)', 'CHEMBL227875', 'MFCD06809939', 'MMV688755', '(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine', '(6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine', '2-nitro-6-(4-(trifluoromethoxy)benzyloxy)-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazine', '(6S)-2-NITRO-6-{[4-(TRIFLUOROMETHOXY)PHENYL]METHOXY}-5H,6H,7H-IMIDAZO[2,1-B][1,3]OXAZINE', '(3S)-3-(4-TRIFLUOROMETHOXYBENZYLOXY)-6-NITRO-2H-3,4-DIHYDROIMIDAZO(2,1-B)OXAZINE', '(S)-2-NITRO-6-(4-(TRIFLUOROMETHOXY)BENZYLOXY)-6,7-DIHYDRO-5H-IMIDAZO(2,1-B)(1,3)OXAZINE', '5H-Imidazo(2,1-b)(1,3)oxazine, 6,7-dihydro-2-nitro-6-((4-(trifluoromethoxy)phenyl)methoxy)-, (6S)-', 'C14H12F3N3O5', 'Pretomanid [USAN:INN]', 'pretomanidum', 'Pretomanid (TN)', 'PRETOMANID [MI]', 'PRETOMANID [INN]', 'Pretomanid (USAN/INN)', 'PRETOMANID [USAN]', 'PRETOMANID [WHO-DD]', 'MLS006011141', 'SCHEMBL2983011', '(S)-PA 824 (Pretomanid)', 'DTXSID8041163', 'PRETOMANID [ORANGE BOOK]', 'GTPL11172', 'ZLHZLMOSPGACSZ-NSHDSACASA-N', 'EX-A1749', 'BDBM50363237', 'CS1245', 's1162', 'AKOS024464713', 'CCG-268145', 'DB05154', 'DS-7321', 'NCGC00346682-01', 'NCGC00346682-02', 'NCGC00346682-10', 'AC-25501', 'HY-10844', 'SMR004702918', 'NS00069334', 'P2718', 'SW220281-1', 'D10722', 'A855886', 'SR-05000022748', 'Q7118312', 'SR-05000022748-1', 'Z1650127771', '(6S)-2-Nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-                                            5H-imidazo[2,1-b][1,3]oxazine', '{4-[((3S)-6-Nitro(2H,3H,4H-imidazolo[2,1-b]1,3-oxazaperhydroin-3-yloxy))methyl]phenoxy}trifluoromethane', 'Pretomanid;(6S)-6,7-Dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-5H-imidazo[2,1-b][1,3]oxazine', 'Pretomanid', 'Pretomanid', '187235-37-6']	359.072905	1.30756	both	mcedrug	pluskal_fda_drugs_5005_A19_id
XZYXCQXTKOYHGK-UHFFFAOYSA-N	XZYXCQXTKOYHGK	Cn1c(O)c(C2=c3ccccc3=NC2=O)c2ccccc21	Cn1c(O)c(C2=c3ccccc3=NC2=O)c2ccccc21	Meisoindigo	"['Meisoindigo', '97207-47-1', 'Methylisoindigotin', 'N-Methylisoindigotin', 'Dian III', ""(E)-1-methyl-[3,3'-biindolinylidene]-2,2'-dione"", '1416052-36-2', '92UIP6405R', 'MFCD05988503', '(3E)-1-methyl-3-(2-oxoindolin-3-ylidene)indolin-2-one', ""1-Methyl-[3,3'-biindolinylidene]-2,2'-dione"", ""(E)-1,1'-dimethyl-[3,3'-biindolinylidene]-2,2'-dione"", '2H-Indol-2-one, 3-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-1-methyl-', 'Dian III;N-Methylisoindigotin;Natura-alpha', 'UNII-92UIP6405R', 'Natura-a', 'Biindolene deriv.', 'NATURA-.ALPHA.', '3-(2-hydroxy-1-methylindol-3-yl)indol-2-one', 'Oprea1_162254', 'MEISOINDIGO [WHO-DD]', 'SCHEMBL130855', 'CHEMBL607535', 'SCHEMBL13299737', 'SCHEMBL24186711', 'EX-A361', 'TAK-114', 'DTXSID901025868', 'HMS1593P16', 's5327', 'AKOS000360184', 'AKOS032947341', 'Dian III;N-Methylisoindigotin;Natura-', 'AC-8412', 'CCG-267207', 'SB16469', '3-(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-1-methyl-2H-indol-2-one', ""1-Methyl-3,3'-biindolenyl-2,2'-dione"", 'AS-73456', 'HY-13680', 'SY235006', 'M3082', ""1-Methyl-3,3'-biindole-2,2'(1H,1'H)dione"", 'SR-01000274672', 'SR-01000274672-1', 'Q27271531', ""(E)-1-methyl-1H,1'H,2H,2'H-[3,3'-biindolylidene]-2,2'-dione"", '1-methyl-3-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)-2,3-dihydro-1H-indol-2-one', '2H-Indol-2-one,3-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-1-methyl-', '1-Methyl-[3,3 inverted exclamation mark -biindolinylidene]-2,2 inverted exclamation mark -dione', 'Meisoindigo', 'Meisoindigo', '97207-47-1']"	276.089878	2.09694	positive	mcedrug	pluskal_fda_drugs_5005_A19_id
NLYNIRQVMRLPIQ-XQLAAWPRSA-N	NLYNIRQVMRLPIQ	CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3	CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	Arteether	['Arteether', 'Artemotil', '75887-54-6', 'Beta-Arteether', 'SM-227', 'NSC-665971', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-Ethoxydecahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin', 'beta-Dihydroartemisinin ethyl ether', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane', 'XGL7GFB9YI', 'Artemotilum', 'Artecef', 'b-Arteether', '.beta.-arteether', '(+)-Arteether', 'alpha,beta Arteether', 'E MAL', 'ARTEETHER [MI]', 'ARTEMOTIL [MART.]', 'ARTEETHER [WHO-IP]', 'ARTEMOTIL [WHO-DD]', 'ARTEMOTIL [WHO-IP]', 'CHEMBL301267', 'GTPL9958', 'SCHEMBL17156474', 'CHEBI:135335', 'ARTEMOTILUM [WHO-IP LATIN]', '.BETA.-ARTEETHER [WHO-IP]', 'BCP28298', 'HY-B0770', 'BDBM50426305', 'MFCD00869355', 's3889', 'AKOS022185297', 'CCG-267602', 'CS-5561', 'DB13851', 'AS-15038', 'NS00070387', 'EN300-19768153', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-Ethoxy-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene', 'Arteether', 'Artemotil', '75887-54-6']	312.193674	3.230900000000002	missing	mcedrug	pluskal_fda_drugs_5005_A19_id
PQLXHQMOHUQAKB-UHFFFAOYSA-O	PQLXHQMOHUQAKB	CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C	CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C	SR-05000001456	['SR-05000001456', 'NCI60_004639', 'Spectrum2_000679', 'Spectrum3_001988', 'n-hexadecylphosphonocholine', 'NCIMech_000602', 'SCHEMBL52690', 'BSPBio_003588', 'SPBio_000777', 'CHEMBL513021', 'KBio3_003000', 'PQLXHQMOHUQAKB-UHFFFAOYSA-O', 'SR-01000946573', 'SR-01000946573-1', 'SR-05000001456-1', 'SR-05000001456-2', 'SR-05000001456-6', 'BRD-A31811760-002-01-6', 'Miltefosine', '58066-85-6', 'Hexadecylphosphocholine', 'Miltex', 'Impavido', 'HDPC', 'Hexadecylphosphorylcholine', 'Miltefosina', 'Miltefosinum', 'n-Hexadecylphosphorylcholine', 'n-hexadecylphosphocholine', 'Miltefos', '1-Hexadecylphosphorylcholine', 'hexadecyl 2-(trimethylazaniumyl)ethyl phosphate', 'miltefosin', 'D-18506', 'hexadecyl 2-(trimethylammonio)ethyl phosphate', 'hexadecyl phosphocholine', 'Miltefosin C', 'Fos-choline 16', 'Miltefosinum [INN-Latin]', 'Miltefosina [INN-Spanish]', 'hexadecyl (2-(trimethylAmmonio)ethyl) phosphate', 'monohexadecylphosphocholine', 'D 18506', 'monohexadecylphosphorylcholine', 'UNII-53EY29W7EC', 'NSC605583', 'Miltefosine (INN)', 'NSC-605583', 'NSC-758968', 'BRN 3690495', '53EY29W7EC', 'DTXSID7045942', 'CHEBI:75283', 'D18506', 'CHEMBL125', 'NSC 605583', 'HePC;Hexadecyl phosphocholine', '2-(((Hexadecyloxy)hydroxyphosphinyl)oxy)-N,N,N-trimethylethanaminium hydroxide, inner salt', 'Choline phosphate, hexadecyl ester, hydroxide, inner salt', 'DTXCID5025942', '4-04-00-01460 (Beilstein Handbook Reference)', 'MFCD00133396', 'MMV688990', 'Ethanaminium, 2-(((hexadecyloxy)hydroxyphosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt', 'NCGC00095169-01', 'MILTEFOSINE [INN]', 'Miltefosinum (INN-Latin)', 'Miltefosina (INN-Spanish)', 'MILTEFOSINE (MART.)', 'MILTEFOSINE [MART.]', 'Miltefosine [INN:BAN]', 'CAS-58066-85-6', 'Choline hexadecyl phosphate', '?Miltefosine', 'Miltefosine?', 'Miltextrade mark', 'HePC Hydrate', 'Impavidotrade mark', 'Impavido (TN)', 'Choline, inner salt', 'TF-002', 'Ethanaminium, 2-(((hexadecyloxy)hydroxyphosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, innner salt', 'Choline hydroxide, hexadecyl hydrogen phosphate, inner salt', 'MILTEFOSINE [MI]', 'Hexadecyl Phosphorylcholine', 'H-1850', 'M-7200', 'SCHEMBL26215', 'MILTEFOSINE [WHO-DD]', 'SPECTRUM1505329', 'choline phosphate hexadecyl ester, hydroxide, inner salt', 'GTPL11355', '<p>C21H46NO4P</p>', 'MILTEFOSINE [ORANGE BOOK]', 'P01CX04', 'Hexadecyl Phosphorylcholine Hydrate', 'HMS1922D16', 'HMS2089J15', 'HMS3649I09', 'Pharmakon1600-01505329', 'hexadecylphosphocholine, miltefosine', 'BCP04506', 'miltefosine (hexadecylphosphocholine)', 'Tox21_111466', 'BDBM50034220', 'CCG-35584', 'CCG-36097', 'CCG-40025', 'DL-131', 'HB0412', 'Hexadecyl 2-(trimethyl-.lambda.~5~-azanyl)ethyl hydrogen phosphate', 'NSC758968', 's3056', '1-N-HEXADECYLPHOSPHORYLCHOLINE', 'AKOS015914886', 'Tox21_111466_1', 'BCP9000927', 'DB09031', 'NCGC00095169-02', 'NCGC00095169-03', 'NCGC00095169-05', 'NCGC00095169-07', 'HY-13685', 'BCP0726000071', 'FT-0608148', 'M2445', 'NS00004313', 'hexadecyloxy-2-trimethylammonioethylphosphorate', 'D02494', 'AB00642217-03', 'AB00642217_04', 'EN300-7397728', 'Miltefosine, >=98% (perchloric acid titration)', 'A831718', 'Hexadecyl 2-(N,N,N-trimethylamino)ethyl Phosphate', 'Q411787', 'Hexadecyl 2-(Trimethylammonio)ethyl Phosphate Hydrate', '2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-trimethyl-ammonium', 'Phosphoric Acid Hexadecyl 2-(Trimethylammonio)ethyl Ester', '[2-(Hexadecyloxy-hydroxy-phosphoryloxy)-ethyl]-trimethyl-ammonium', '3, 4-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, 4-oxide', 'hexadecyl 2-(trimethyl-lambda~5~-azanyl)ethyl hydrogen phosphate', 'Phosphoric Acid Hexadecyl 2-(Trimethylammonio)ethyl Ester Hydrate', '2-(((Hexadecycloxy)hydroxyphosphinyl)oxy)-N,N,N-trimethylethanaminium Inner Salt', '2-(((Hexadecyloxy)hydroxyphosphinyl)oxy)-N,N,N-trimethylethanaminium hydroxide', 'SR-05000001456', 'Miltefosine', '58066-85-6']	408.323722	6.307500000000008	positive	mcedrug	pluskal_fda_drugs_5005_A19_id
LENZDBCJOHFCAS-UHFFFAOYSA-N	LENZDBCJOHFCAS	NC(CO)(CO)CO	NC(CO)(CO)CO	Trometamol	['Trometamol', 'TROMETHAMINE', '77-86-1', 'Tris(Hydroxymethyl)aminomethane', 'Tris', '2-Amino-2-(hydroxymethyl)propane-1,3-diol', 'Tham', 'Trisamine', 'Trizma', 'Tris buffer', 'Tris base', '2-Amino-2-(hydroxymethyl)-1,3-propanediol', 'Tromethane', 'Tris-base', 'Trisaminol', 'Pehanorm', 'Talatrol', 'Trisamin', 'Trispuffer', 'Tutofusin tris', 'Addex-tham', 'Tris-steril', 'Tris, free base', '1,3-Propanediol, 2-amino-2-(hydroxymethyl)-', 'Trimethylolaminomethane', 'Aminotrimethylolmethane', 'Aminotris(hydroxymethyl)methane', 'Tromethanmin', 'Tris (buffering agent)', 'Tris Amino', 'Tris(hydroxymethyl)methanamine', 'Tris(hydroxymethyl)methylamine', 'THAM-E', 'Tromethamolum', 'Trometamole', 'Trometamolum', '2-Amino-2-methylol-1,3-propanediol', 'Caswell No. 036', 'Trizma base', 'Tris-hydroxymethylaminomethane', 'Tri(hydroxymethyl)aminomethane', 'bakerbond(tm) cyano (cn)', 'NSC 6365', 'Methylamine, 1,1,1-tris(hydroxymethyl)-', '2-(Hydroxymethyl)-2-amino-1,3-propanediol', 'ABX (ANTIBODY EXCHANGER)', 'HSDB 3408', 'Tris-Amino', 'Methanamine, 1,1,1-tris(hydroxymethyl)-', 'Trometamolum [INN-Latin]', 'NSC-6365', 'EINECS 201-064-4', 'UNII-023C2WHX2V', 'Trometamol [INN]', 'Tris-hydroxymethyl-aminomethan', 'EPA Pesticide Chemical Code 083901', '023C2WHX2V', 'CHEBI:9754', 'WP QUAT (STRONG ANION EXCHANGER)', '2-Amino-2-hydroxymethyl-1,3-propanediol', 'DTXSID2023723', 'Tris(hydroxymethyly)amino methane', 'AI3-03948', 'NSC6365', 'MFCD00004679', '126850-03-1', '126850-06-4', '126850-08-6', 'Tromethamine [USAN:USP]', 'AMINO (NH2) NARROW-PORE MEDIA-NORMAL PHASE', 'DTXCID503723', 'tris(hydroxymethyl) aminomethane', '126850-05-3', 'Tris-(hydroxymethyl)-aminomethane', 'Trometamol(Tris),Proteomics Grade', 'EC 201-064-4', 'NSC65434', 'THAM-E COMPONENT TROMETHAMINE', '1,1,1-tris(hydroxymethyl)methanamine', 'Trometamol(Tris),for molecular biology', 'TROMETHAMINE COMPONENT OF THAM-E', 'NCGC00159412-02', 'NCGC00159412-04', 'Tris buffertris-hydroxymethyl-aminomethan', 'TROMETHAMINE (II)', 'TROMETHAMINE [II]', 'Trometamolum (INN-Latin)', 'Tromethamine (USAN:USP)', 'TROMETAMOL (MART.)', 'TROMETAMOL [MART.]', 'WLN: Q1XZ1Q1Q', '136760-04-8', 'Trometamol(Tris), inverted exclamation markY99.5%', 'TROMETHAMINE (USP-RS)', 'TROMETHAMINE [USP-RS]', 'Tromethamine [USAN]', '(tris(hydroxymethyl)aminomethane)', '[tris(hydroxymethyl)aminomethane]', 'TROMETAMOL (EP MONOGRAPH)', 'TROMETAMOL [EP MONOGRAPH]', '1, 2-amino-2-(hydroxymethyl)-', 'Triladyl', 'Trigmo base', 'TROMETHAMINE (USP MONOGRAPH)', 'TROMETHAMINE [USP MONOGRAPH]', 'MFCD00132476', 'TRIS(HYDROXY-D-METHYL)AMINO-D2-METHANE, 98 ATOM % D', 'Methanamine,1,1-tris(hydroxymethyl)-', 'Methylamine,1,1-tris(hydroxymethyl)-', 'tris(hydroxymethyl)amino methane', '.beta.-D-ribo-Hexopyranose, 1,6-anhydro-3-deoxy-2-O-(1-methylethyl)-4-O-(phenylmethyl)-', 'CAS-77-86-1', 'Tris(hydroxymethyl)aminomethane, >=99.8%', 'Tris(hydroxymethyl)aminomethane, Electrophoresis Grade', 'Tris-hydroxymethyl-aminomethan [German]', 'trometamolo', 'Tromethamin', 'Aminotri(hydroxymethyl)methane', 'tris-buffer', 'tris-amine', 'Tro.meta.mole', 'Tris(Hydroxymethyl)-Aminomethane', 'Tro.meta.mol', '1gng', 'tris base solution', '83147-39-1', 'TRS', 'Tromethamine (USP)', 'TRIS Ultrapure, EP', '1h4n', 'Trometamol (JAN/INN)', 'TROMETAMOL [JAN]', 'TROMETHAMINE [MI]', 'SCHEMBL975', 'trishydroxymethylmethylamine', 'THAM (TN)', 'TROMETHAMINE [HSDB]', 'TROMETHAMINE [INCI]', 'NCIOpen2_000263', 'NCIOpen2_001720', 'TROMETAMOL [WHO-DD]', 'TROMETHAMINE [VANDF]', 'Oprea1_677781', 'trishydroxymethyl aminomethane', 'tris-hydroxymethyl-methylamine', 'MLS000028643', 'tris hydroxymethyl aminomethane', 'tris-(hydroxymethyl)methylamine', 'Tris (hydroxymethyl)aminoethane', 'GTPL7328', 'tris (hydroxymethyl)aminomethane', '4-Anilino-1-(2-hydroxyethylamino)anthracene-9,11-dione', 'CHEMBL1200391', 'tris (hydroxymethyl) methylamine', 'HY-D0227C', 'HY-D0227D', 'HY-D0227E', 'tris (hydroxymethyl) aminomethane', 'B05BB03', 'B05XX02', '2-Amino-2-hydroxymethylpropanediol', 'HMS3652L05', 'HMS3885H09', 'tris-(hydroxymethyl)-amino-methane', 'TROMETHAMINE [ORANGE BOOK]', '2-amino-2-hydroxymethyl-propane-1', 'Tris-Base, molecular biology grade', 'BCP05578', 'HY-D0227', 'STR03166', 'Tox21_111645', 'Tox21_201646', 'Tox21_303167', 'NSC-65434', 's4176', '2-amino-2-methylol-propane-1,3-diol', 'AKOS000121321', 'Tox21_111645_1', '1,1,1-Tris(hydroxymethyl)-methylamine', 'AM90366', 'CCG-214012', 'CS-W018524', 'DB03754', 'PB47623', 'Trizma(R) base, >=99.0% (T)', 'Tris(hydroxymethyl)aminomethane, >=99%', 'NCGC00159412-03', 'NCGC00159412-05', 'NCGC00257164-01', 'NCGC00259195-01', 'BP-13394', 'SMR000059179', 'Tris(hydroxymethyl)aminomethane ACS grade', 'Tris(hydroxymethyl)aminomethane, ultrapure', '2-amino-2-[hydroxymethyl]-1,3-propandiol', 'Methanamine, 1, 1,1-tris(hydroxymethyl)-', 'Tris acidimetric, NIST(R) SRM(R) 723e', 'A0321', 'CS-0201542', 'CS-0201543', 'CS-0201544', 'FT-0611014', 'NS00002396', 'SW219208-1', 'T2516', 'TRIS-buffered saline (TBS, 10X) pH 7.4', 'TRIS-buffered saline (TBS, 10X) pH 7.6', 'TRIS-buffered saline (TBS, 10X) pH 8.0', 'TRIS-buffered saline (TBS, 20X) pH 7.4', '2-(Hydroxymethyl)-2-amino-1, 3-propanediol', '2-amino-2-(hydroxyl-methyl)propane-1,3-diol', '2-amino-2-(hydroxymethyl) propane-1,3-diol', '2-Amino-2-(hydroxymethyl)-1,3-propanediol;', '2-Amino-2-(hydroxymethyl)-propane-1,3-diol', 'EN300-21687', 'Trizma(R) base, BioUltra, >=99.8% (T)', 'Trizma(R) base, tested according to Ph.Eur.', 'Trometamol (part of FOSFOMYCIN TROMETAMOL)', 'Tromethamine, meets USP testing specifications', 'C07182', 'D00396', 'M02623', 'P17498', 'AB00443859_03', 'AB00443859_04', 'Q413961', 'Sigma 7-9(R), >=99% (titration), crystalline', 'SR-01000944234', 'Trizma(R) base, puriss. p.a., >=99.7% (T)', 'J-610076', 'SR-01000944234-1', 'Trizma(R) base, >=99.9% (titration), crystalline', 'Trizma(R) base, Vetec(TM) reagent grade, >=99%', 'W-104296', 'Tris(hydroxymethyl)aminomethane, ACS reagent, 99.9%', 'F0001-1979', 'Tris(hydroxymethyl)aminomethane, ACS reagent, >=99.8%', 'Tris(hydroxymethyl)aminomethane, Molecular Biology Grade', 'TRIS-buffered saline (TBS, 10X, high salt) pH 7.4', 'Z104509094', 'Tris(hydroxymethyl)aminomethane, p.a., ACS reagent, 99.8%', 'Tris(hydroxymethyl)aminomethane, ultrapure grade, >=99.9%', 'Trizma(R) base, puriss. p.a., buffer substance, >=99.5%', 'Trometamol, European Pharmacopoeia (EP) Reference Standard', 'Tris(hydroxymethyl)aminomethane, JIS special grade, >=99.0%', 'TRIS-buffered saline (TBS, 10X) pH 7.4, for Western blot', 'InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H', 'Trizma(R) base, anhydrous, free-flowing, Redi-Dri(TM), >=99.9%', 'Trizma(R) base, BioUltra, for molecular biology, >=99.8% (T)', 'Tromethamine, United States Pharmacopeia (USP) Reference Standard', 'EP, USP, for cell culture test,  inverted exclamation markY 99.9% (T)', 'Trizma(R) base, cell culture tested, >=99.9% (titration), crystalline', 'Trizma(R) base, BioXtra, pH 10.5-12.0 (1 M in H2O), >=99.9% (titration)', 'Trizma(R) base, Primary Standard and Buffer, >=99.9% (titration), crystalline', 'Tromethamine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Trizma(R) base, BioPerformance Certified, meets EP, USP testing specifications, cell culture tested, >=99.9% (titration)', 'Trizma(R) base, certified reference material for titrimetry, certified by BAM, according to ISO 17025, >=99.5%', 'Trometamol', 'Trometamol', '77-86-1']	121.073893	-2.3391999999999995	positive	mcedrug	pluskal_fda_drugs_5005_A19_id
QJFSABGVXDWMIW-UHFFFAOYSA-N	QJFSABGVXDWMIW	CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	CCOc1nc2cccc(C(=O)OCc3c(C)oc(=O)o3)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1	AZILSARTAN MEDOXOMIL	"['AZILSARTAN MEDOXOMIL', '863031-21-4', 'Edarbi', 'TAK 491', 'TAK-491', 'Ipreziv', 'Azilsartan kamedoxomil', 'Azilsartan medoxomil [USAN]', 'LL0G25K7I2', ""1-[[2'-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]Methyl]-2-ethoxy-1H-benziMidazole-7-carboxylic acid (5-Methyl-2-oxo-1,3-dioxol-4-yl)Methyl ester"", 'CHEBI:68845', 'AR-14', 'Azilsartan medoxomil (USAN)', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate', ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylate"", ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1-benzimidazole-7-carboxylate"", '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate', ""1H-Benzimidazole-7-carboxylic acid, 1-((2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)methyl)-2-ethoxy-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester"", 'UNII-LL0G25K7I2', 'Azilsartan medoxomil [USAN:INN]', 'azilsartan-medoxomil', 'azilsartan medoxomilo', 'Azilsartan (medoxomil)', 'azilsartanum medoxomilum', 'SCHEMBL683374', 'GTPL6900', 'TAK491', 'CHEMBL2028661', 'AMY4364', 'AMY4365', 'AZILSARTAN MEDOXOMIL [MI]', 'DTXSID10235482', 'QJFSABGVXDWMIW-UHFFFAOYSA-N', 'Azilsartan Medoxomil (TAK-491)', 'AZILSARTAN MEDOXOMIL [INN]', 'HMS3651H18', 'BCP03898', 'AZILSARTAN MEDOXOMIL [VANDF]', 'AZILSARTAN MEDOXOMIL [MART.]', 'MFCD19443688', 's3057', 'AZILSARTAN MEDOXOMIL [WHO-DD]', 'AKOS007930700', 'CCG-270084', 'CS-1369', 'DB08822', 'SB19560', 'AS-57282', 'AZILSARTAN MEDOXOMIL [ORANGE BOOK]', 'HY-14736', 'NS00098965', 'SW219494-1', 'D08067', 'AB01566809_01', 'EN300-7358109', 'A855148', 'Q1087888', 'W-203965', ""(5-METHYL-2-OXO-1,3-DIOXOL-4-YL)METHYL 2-ETHOXY-1-((2'-(5-OXO-2,5-DIHYDRO-1,2,4-OXADIAZOL-3-YL)BIPHENYL-4-YL)METHYL)-1H-BENZIMIDAZOLE-7-CARBOXYLATE"", ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4- oxadiazol-3-yl)biphenyl-2-yl)methyl)-1H-benzo(d)imidazole-7-carboxylate"", ""(5-Methyl-2-Oxo-1,3-Dioxol-4-Yl)Methyl 2-Ethoxy-1-{[2'-(5-Oxo-4,5-Dihydro-1,2,4-Oxadiazol-3 -Yl)Biphenyl-4-Yl]Methyl}-1H-Benzimidazole-7-Carboxylate"", ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylate"", ""(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate"", ""1-[[2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl]-2-ethoxy-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester1H- Benzimidazole-7-carboxylic acid"", ""1-[[2'-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl]-2-ethoxy-1H-benzimidazole-7-carboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl"", 'AZILSARTAN MEDOXOMIL', 'Azilsartan medoxomil', '863031-21-4']"	568.159414	4.635290000000004	both	mcedrug	pluskal_fda_drugs_5005_A19_id
DOOTYTYQINUNNV-UHFFFAOYSA-N	DOOTYTYQINUNNV	CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC	CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC	TRIETHYL CITRATE	['TRIETHYL CITRATE', '77-93-0', 'Ethyl citrate', 'Citroflex 2', 'Eudraflex', 'Hydragen CAT', 'Citric acid, triethyl ester', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester', 'triethyl 2-hydroxypropane-1,2,3-tricarboxylate', 'Triaethylcitrat', 'Citric Acid Triethyl Ester', 'FEMA No. 3083', 'Triethylester kyseliny citronove', 'Citroflex ec', 'Citrofol ai', 'Morflex tec', 'Crodamol TC', 'Uniflex TEC', 'Citroflex c 2', 'NSC 8907', 'Citroflex sc 60', 'Morflex c 2', 'Uniplex 80', 'Hydagen C.A.T', 'Triethyl citrate (NF)', 'Triethyl citrate [NF]', 'NSC-8907', 'Triethyl 2-hydroxy-1,2,3-propanetricarboxylate', '8Z96QXD6UM', '2-Hydroxy-1,2,3-propanetricarboxylic acid, triethyl ester', 'DTXSID0040701', 'E1505', 'INS NO.1505', 'INS-1505', 'E-1505', 'TEC', 'Triaethylcitrat [German]', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triethyl ester', 'HSDB 729', 'Citric acid ethyl ester', 'C12H20O7', 'EINECS 201-070-7', 'UNII-8Z96QXD6UM', 'BRN 1801199', 'Triethylester kyseliny citronove [Czech]', 'AI3-00659', 'Triethyl citrate; Triethyl 2-hydroxypropane-1,2,3-tricarboxylate', 'Triethyl Citrate, FCC', 'EC 201-070-7', 'SCHEMBL23465', 'TRIETHYL CITRATE [II]', 'TRIETHYL CITRATE [FCC]', 'CHEMBL464988', 'TRIETHYL CITRATE [FHFI]', 'TRIETHYL CITRATE [HSDB]', 'TRIETHYL CITRATE [INCI]', '1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate', 'DTXCID8020701', 'FEMA 3083', 'WLN: 2OV1XQVO2&1VO2', 'NSC8907', 'TRIETHYL CITRATE [MART.]', 'CHEBI:168426', 'TRIETHYL CITRATE [USP-RS]', '2-Hydroxy-1,2,3-propanetricarboxylic acid, delta triethyl ester', 'Tox21_300004', 'MFCD00009201', 's6223', 'Triethyl citrate, analytical standard', 'CITRIC ACID ETHYL ESTER [MI]', 'Triethyl citrate, >=98.0% (GC)', 'AKOS015838720', 'CS-W012318', 'HY-W011602', 'TRIETHYL CITRATE [EP MONOGRAPH]', 'Triethyl citrate, >=99%, FCC, FG', 'CAS-77-93-0', 'NCGC00164037-01', 'NCGC00164037-02', 'NCGC00253989-01', 'Triethyl citrate, natural, >=97%, FG', 'Triethyl citrate, natural, >=99%, FG', 'BS-18150', 'Ethyl citrate, citric acid triethyl ester', 'NS00008140', 'triethyl2-hydroxypropane-1,2,3-tricarboxylate', 'D06228', 'D70438', 'Triethyl citrate, Vetec(TM) reagent grade, 98%', 'A839294', 'Q418057', 'SR-01000883952', 'Triethyl 2-hydroxy-1,2,3-propanetricarboxylate #', 'Q-201868', 'SR-01000883952-1', '2-hydroxy-propane-1,2,3-tricarboxylic acidtriethyl ester', '1,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester', 'Triethyl citrate, United States Pharmacopeia (USP) Reference Standard', 'Triethyl citrate, Pharmaceutical Secondary Standard; Certified Reference Material', 'TRIETHYL CITRATE', 'Triethyl citrate', '77-93-0']	276.120903	0.187	positive	mcedrug	pluskal_fda_drugs_5005_A20_id
LENZDBCJOHFCAS-UHFFFAOYSA-N	LENZDBCJOHFCAS	NC(CO)(CO)CO	NC(CO)(CO)CO	Trometamol	['Trometamol', 'TROMETHAMINE', '77-86-1', 'Tris(Hydroxymethyl)aminomethane', 'Tris', '2-Amino-2-(hydroxymethyl)propane-1,3-diol', 'Tham', 'Trisamine', 'Trizma', 'Tris buffer', 'Tris base', '2-Amino-2-(hydroxymethyl)-1,3-propanediol', 'Tromethane', 'Tris-base', 'Trisaminol', 'Pehanorm', 'Talatrol', 'Trisamin', 'Trispuffer', 'Tutofusin tris', 'Addex-tham', 'Tris-steril', 'Tris, free base', '1,3-Propanediol, 2-amino-2-(hydroxymethyl)-', 'Trimethylolaminomethane', 'Aminotrimethylolmethane', 'Aminotris(hydroxymethyl)methane', 'Tromethanmin', 'Tris (buffering agent)', 'Tris Amino', 'Tris(hydroxymethyl)methanamine', 'Tris(hydroxymethyl)methylamine', 'THAM-E', 'Tromethamolum', 'Trometamole', 'Trometamolum', '2-Amino-2-methylol-1,3-propanediol', 'Caswell No. 036', 'Trizma base', 'Tris-hydroxymethylaminomethane', 'Tri(hydroxymethyl)aminomethane', 'bakerbond(tm) cyano (cn)', 'NSC 6365', 'Methylamine, 1,1,1-tris(hydroxymethyl)-', '2-(Hydroxymethyl)-2-amino-1,3-propanediol', 'ABX (ANTIBODY EXCHANGER)', 'HSDB 3408', 'Tris-Amino', 'Methanamine, 1,1,1-tris(hydroxymethyl)-', 'Trometamolum [INN-Latin]', 'NSC-6365', 'EINECS 201-064-4', 'UNII-023C2WHX2V', 'Trometamol [INN]', 'Tris-hydroxymethyl-aminomethan', 'EPA Pesticide Chemical Code 083901', '023C2WHX2V', 'CHEBI:9754', 'WP QUAT (STRONG ANION EXCHANGER)', '2-Amino-2-hydroxymethyl-1,3-propanediol', 'DTXSID2023723', 'Tris(hydroxymethyly)amino methane', 'AI3-03948', 'NSC6365', 'MFCD00004679', '126850-03-1', '126850-06-4', '126850-08-6', 'Tromethamine [USAN:USP]', 'AMINO (NH2) NARROW-PORE MEDIA-NORMAL PHASE', 'DTXCID503723', 'tris(hydroxymethyl) aminomethane', '126850-05-3', 'Tris-(hydroxymethyl)-aminomethane', 'Trometamol(Tris),Proteomics Grade', 'EC 201-064-4', 'NSC65434', 'THAM-E COMPONENT TROMETHAMINE', '1,1,1-tris(hydroxymethyl)methanamine', 'Trometamol(Tris),for molecular biology', 'TROMETHAMINE COMPONENT OF THAM-E', 'NCGC00159412-02', 'NCGC00159412-04', 'Tris buffertris-hydroxymethyl-aminomethan', 'TROMETHAMINE (II)', 'TROMETHAMINE [II]', 'Trometamolum (INN-Latin)', 'Tromethamine (USAN:USP)', 'TROMETAMOL (MART.)', 'TROMETAMOL [MART.]', 'WLN: Q1XZ1Q1Q', '136760-04-8', 'Trometamol(Tris), inverted exclamation markY99.5%', 'TROMETHAMINE (USP-RS)', 'TROMETHAMINE [USP-RS]', 'Tromethamine [USAN]', '(tris(hydroxymethyl)aminomethane)', '[tris(hydroxymethyl)aminomethane]', 'TROMETAMOL (EP MONOGRAPH)', 'TROMETAMOL [EP MONOGRAPH]', '1, 2-amino-2-(hydroxymethyl)-', 'Triladyl', 'Trigmo base', 'TROMETHAMINE (USP MONOGRAPH)', 'TROMETHAMINE [USP MONOGRAPH]', 'MFCD00132476', 'TRIS(HYDROXY-D-METHYL)AMINO-D2-METHANE, 98 ATOM % D', 'Methanamine,1,1-tris(hydroxymethyl)-', 'Methylamine,1,1-tris(hydroxymethyl)-', 'tris(hydroxymethyl)amino methane', '.beta.-D-ribo-Hexopyranose, 1,6-anhydro-3-deoxy-2-O-(1-methylethyl)-4-O-(phenylmethyl)-', 'CAS-77-86-1', 'Tris(hydroxymethyl)aminomethane, >=99.8%', 'Tris(hydroxymethyl)aminomethane, Electrophoresis Grade', 'Tris-hydroxymethyl-aminomethan [German]', 'trometamolo', 'Tromethamin', 'Aminotri(hydroxymethyl)methane', 'tris-buffer', 'tris-amine', 'Tro.meta.mole', 'Tris(Hydroxymethyl)-Aminomethane', 'Tro.meta.mol', '1gng', 'tris base solution', '83147-39-1', 'TRS', 'Tromethamine (USP)', 'TRIS Ultrapure, EP', '1h4n', 'Trometamol (JAN/INN)', 'TROMETAMOL [JAN]', 'TROMETHAMINE [MI]', 'SCHEMBL975', 'trishydroxymethylmethylamine', 'THAM (TN)', 'TROMETHAMINE [HSDB]', 'TROMETHAMINE [INCI]', 'NCIOpen2_000263', 'NCIOpen2_001720', 'TROMETAMOL [WHO-DD]', 'TROMETHAMINE [VANDF]', 'Oprea1_677781', 'trishydroxymethyl aminomethane', 'tris-hydroxymethyl-methylamine', 'MLS000028643', 'tris hydroxymethyl aminomethane', 'tris-(hydroxymethyl)methylamine', 'Tris (hydroxymethyl)aminoethane', 'GTPL7328', 'tris (hydroxymethyl)aminomethane', '4-Anilino-1-(2-hydroxyethylamino)anthracene-9,11-dione', 'CHEMBL1200391', 'tris (hydroxymethyl) methylamine', 'HY-D0227C', 'HY-D0227D', 'HY-D0227E', 'tris (hydroxymethyl) aminomethane', 'B05BB03', 'B05XX02', '2-Amino-2-hydroxymethylpropanediol', 'HMS3652L05', 'HMS3885H09', 'tris-(hydroxymethyl)-amino-methane', 'TROMETHAMINE [ORANGE BOOK]', '2-amino-2-hydroxymethyl-propane-1', 'Tris-Base, molecular biology grade', 'BCP05578', 'HY-D0227', 'STR03166', 'Tox21_111645', 'Tox21_201646', 'Tox21_303167', 'NSC-65434', 's4176', '2-amino-2-methylol-propane-1,3-diol', 'AKOS000121321', 'Tox21_111645_1', '1,1,1-Tris(hydroxymethyl)-methylamine', 'AM90366', 'CCG-214012', 'CS-W018524', 'DB03754', 'PB47623', 'Trizma(R) base, >=99.0% (T)', 'Tris(hydroxymethyl)aminomethane, >=99%', 'NCGC00159412-03', 'NCGC00159412-05', 'NCGC00257164-01', 'NCGC00259195-01', 'BP-13394', 'SMR000059179', 'Tris(hydroxymethyl)aminomethane ACS grade', 'Tris(hydroxymethyl)aminomethane, ultrapure', '2-amino-2-[hydroxymethyl]-1,3-propandiol', 'Methanamine, 1, 1,1-tris(hydroxymethyl)-', 'Tris acidimetric, NIST(R) SRM(R) 723e', 'A0321', 'CS-0201542', 'CS-0201543', 'CS-0201544', 'FT-0611014', 'NS00002396', 'SW219208-1', 'T2516', 'TRIS-buffered saline (TBS, 10X) pH 7.4', 'TRIS-buffered saline (TBS, 10X) pH 7.6', 'TRIS-buffered saline (TBS, 10X) pH 8.0', 'TRIS-buffered saline (TBS, 20X) pH 7.4', '2-(Hydroxymethyl)-2-amino-1, 3-propanediol', '2-amino-2-(hydroxyl-methyl)propane-1,3-diol', '2-amino-2-(hydroxymethyl) propane-1,3-diol', '2-Amino-2-(hydroxymethyl)-1,3-propanediol;', '2-Amino-2-(hydroxymethyl)-propane-1,3-diol', 'EN300-21687', 'Trizma(R) base, BioUltra, >=99.8% (T)', 'Trizma(R) base, tested according to Ph.Eur.', 'Trometamol (part of FOSFOMYCIN TROMETAMOL)', 'Tromethamine, meets USP testing specifications', 'C07182', 'D00396', 'M02623', 'P17498', 'AB00443859_03', 'AB00443859_04', 'Q413961', 'Sigma 7-9(R), >=99% (titration), crystalline', 'SR-01000944234', 'Trizma(R) base, puriss. p.a., >=99.7% (T)', 'J-610076', 'SR-01000944234-1', 'Trizma(R) base, >=99.9% (titration), crystalline', 'Trizma(R) base, Vetec(TM) reagent grade, >=99%', 'W-104296', 'Tris(hydroxymethyl)aminomethane, ACS reagent, 99.9%', 'F0001-1979', 'Tris(hydroxymethyl)aminomethane, ACS reagent, >=99.8%', 'Tris(hydroxymethyl)aminomethane, Molecular Biology Grade', 'TRIS-buffered saline (TBS, 10X, high salt) pH 7.4', 'Z104509094', 'Tris(hydroxymethyl)aminomethane, p.a., ACS reagent, 99.8%', 'Tris(hydroxymethyl)aminomethane, ultrapure grade, >=99.9%', 'Trizma(R) base, puriss. p.a., buffer substance, >=99.5%', 'Trometamol, European Pharmacopoeia (EP) Reference Standard', 'Tris(hydroxymethyl)aminomethane, JIS special grade, >=99.0%', 'TRIS-buffered saline (TBS, 10X) pH 7.4, for Western blot', 'InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H', 'Trizma(R) base, anhydrous, free-flowing, Redi-Dri(TM), >=99.9%', 'Trizma(R) base, BioUltra, for molecular biology, >=99.8% (T)', 'Tromethamine, United States Pharmacopeia (USP) Reference Standard', 'EP, USP, for cell culture test,  inverted exclamation markY 99.9% (T)', 'Trizma(R) base, cell culture tested, >=99.9% (titration), crystalline', 'Trizma(R) base, BioXtra, pH 10.5-12.0 (1 M in H2O), >=99.9% (titration)', 'Trizma(R) base, Primary Standard and Buffer, >=99.9% (titration), crystalline', 'Tromethamine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Trizma(R) base, BioPerformance Certified, meets EP, USP testing specifications, cell culture tested, >=99.9% (titration)', 'Trizma(R) base, certified reference material for titrimetry, certified by BAM, according to ISO 17025, >=99.5%', 'Trometamol (hydrochloride)', '1185-53-1', 'Trometamol', 'Trometamol (hydrochloride)', '1185-53-1']	121.073893	-2.3391999999999995	positive	mcedrug	pluskal_fda_drugs_5005_A20_id
OIRFJRBSRORBCM-UHFFFAOYSA-N	OIRFJRBSRORBCM	CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O	CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O	IOPANOIC ACID	['IOPANOIC ACID', '96-83-3', 'Iodopanoic acid', 'Telepaque', 'Cholevid', 'Iopagnost', 'iopanic acid', 'Bilijodon', 'Choladine', 'Jopagnost', 'Cistobil', 'Colepax', 'Copanoic', 'Iopanoicum', 'Polognost', 'Jopanoic acid', '2-(3-Amino-2,4,6-triiodobenzyl)butyric acid', '2-(3-Amino-2,4,6-triiodobenzyl)butanoic acid', 'Acidum iopanoicum', 'Teletrast', 'Iodopanic acid', 'Acido iopanoico', 'Acide iopanoique', '2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid', 'NSC 41706', 'Iopanoate', 'HSDB 3345', '3-Amino-alpha-ethyl-2,4,6-triiodohydrocinnamic acid', 'WIN 2011', 'EINECS 202-539-9', 'NSC-41706', 'UNII-FE9794P71J', 'BRN 2220381', 'Acide iopanoique [INN-French]', 'Acido iopanoico [INN-Spanish]', 'Acidum iopanoicum [INN-Latin]', 'Acido iopanoico [Latin,Spanish]', 'DTXSID6023159', 'FE9794P71J', '2-Ethyl-3-(3-amino-2,4,6-triiodophenyl)propionic acid', '3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropanoic acid', '3-Amino-alpha-ethyl-2,4,6-triiodobenzenepropanoic acid', 'Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-', 'Hydrocinnamic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-', '(pm)-3-Amino-alpha-ethyl-2,4,6-triiodohydrocinnamic acid', 'CHEBI:5951', 'DTXCID603159', 'beta-(3-Amino-2,4,6-triiodophenyl)-alpha-ethylpropionic acid', 'Iopanoic acid [USP:INN:BAN:JAN]', '2-[(3-amino-2,4,6-triiodo-phenyl)methyl]butanoic acid', 'Benzenepropanoic acid, 3-amino-.alpha.-ethyl-2,4,6-triiodo-', 'IOPANOIC ACID (MART.)', 'IOPANOIC ACID [MART.]', 'Acide iopanoique (INN-French)', 'Acido iopanoico (INN-Spanish)', 'Acidum iopanoicum (INN-Latin)', 'Acido iopanoico (Latin,Spanish)', '3-Amino-.alpha.-ethyl-2,4,6-triiodobenzenepropanoic acid', 'Hydrocinnamic acid, 3-amino-.alpha.-ethyl-2,4,6-triiodo-', 'IOPANOIC ACID (EP IMPURITY)', 'IOPANOIC ACID [EP IMPURITY]', 'Iopanoic acid (USP:INN:BAN:JAN)', '.alpha.-Ethyl-.beta.-(3-amino-2,4,6-triiodophenyl)propionic acid', 'IOPANOIC ACID (EP MONOGRAPH)', 'IOPANOIC ACID (USP IMPURITY)', 'IOPANOIC ACID [EP MONOGRAPH]', 'IOPANOIC ACID [USP IMPURITY]', 'Acid, Iopanoic', 'Acide iopanoique [French]', 'Acid, Iodopanoic', 'SR-05000001877', 'CAS-96-83-3', 'Telepaque (TN)', 'NCGC00016357-01', 'Spectrum_001576', 'Prestwick0_001052', 'Prestwick1_001052', 'Prestwick2_001052', 'Prestwick3_001052', 'Spectrum2_001206', 'Spectrum4_000879', 'Spectrum5_001681', 'CHEMBL867', 'IOPANOIC ACID [MI]', '(.+/-.)-Iopanoic acid', 'IOPANOIC ACID [INN]', 'IOPANOIC ACID [JAN]', 'SCHEMBL38976', 'BSPBio_001004', 'IOPANOIC ACID [HSDB]', 'KBioGR_001577', 'KBioSS_002056', 'MLS002154127', 'DivK1c_000902', 'IOPANOIC ACID [VANDF]', 'SPECTRUM1503923', 'SPBio_000992', 'SPBio_002932', 'BPBio1_001106', 'Iopanoic acid (JAN/USP/INN)', 'IOPANOIC ACID [WHO-DD]', 'IOPANOIC ACID [WHO-IP]', 'HMS502N04', 'KBio1_000902', 'KBio2_002056', 'KBio2_004624', 'KBio2_007192', 'OIRFJRBSRORBCM-UHFFFAOYSA-', 'Hydrocinnamic acid,4,6-triiodo-', 'V08AC06', 'NINDS_000902', 'HMS1571C06', 'HMS1922K20', 'HMS2093M03', 'HMS2098C06', 'HMS2231G12', 'HMS3369D07', 'HMS3715C06', 'Iopanoic acid, analytical standard', 'Pharmakon1600-01503923', 'Benzenepropanoic acid,4,6-triiodo-', 'HY-B1664', 'IOPANOIC ACID [ORANGE BOOK]', 'NSC41706', 'Tox21_110394', 'Tox21_303477', 'Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (+-)-', 'CCG-39139', 'MFCD00038687', 'NSC758646', 's5497', 'AKOS015854598', 'Tox21_110394_1', 'CS-8125', 'DB08946', 'NSC-758646', 'IDI1_000902', 'WLN: ZR BI DI FI C1Y2 & VQ', 'ACIDUM IOPANOICUM [WHO-IP LATIN]', 'NCGC00095082-01', 'NCGC00095082-02', 'NCGC00095082-03', 'NCGC00095082-06', 'NCGC00257386-01', 'AS-66216', 'SMR001233434', 'SBI-0051863.P002', '2-(2-carbamimidoylsulfanylethyl)isothiourea', '2-(3-Amino-2,6-triiodobenzyl)butyric acid', 'AB00052387', 'FT-0631496', 'I0300', 'NS00007827', 'C08217', 'D01014', 'T73105', 'AB00052387_07', 'EN300-7397738', '2-(3-Amino-2,4,6-triiodobenzyl)butanoic acid #', 'A845646', 'Q1672108', 'SR-05000001877-1', 'SR-05000001877-3', 'W-100130', '2-Ethyl-3-(3-amino-2,6-triiodophenyl)propionic acid', '3-(3-Amino-2,6-triiodophenyl)-2-ethylpropanoic acid', '3-Amino-.alpha.-ethyl-2,6-triiodohydrocinnamic acid', '3-amino-alpha-ethyl-2,4,6-triiodobenzenepropanoicacid', 'BRD-A42628519-001-04-1', 'BRD-A42628519-001-07-4', '3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropionic Acid', '3-Amino-.alpha.-ethyl-2,4,6-triiodohydrocinnamic acid', 'Iopanoic acid, European Pharmacopoeia (EP) Reference Standard', '.beta.-(3-Amino-2,4,6-triiodophenyl)-.alpha.-ethylpropionic acid', '.beta.-(3-Amino-2,6-triiodophenyl)-.alpha.-ethylpropionic acid', 'alpha-ETHYL-beta-(3-AMINO-2,4,6-TRIIODOPHENYL)PROPIONIC ACID', 'Benzenepropanoic acid, 3-amino-.alpha.-ethyl-2,4,6-triiodo-, (.+/-.)-', 'BENZENEPROPANOIC ACID, 3-AMINO-alpha-ETHYL-2,4,6-TRIIODO-, (+/-)-', 'BENZENEPROPANOIC ACID, 3-AMINO-.ALPHA.-ETHYL-2,4,6-TRIIODO-, (+/-)-', 'InChI=1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)', 'IOPANOIC ACID', 'Iopanoic acid', '96-83-3']	570.800223	3.300580000000001	negative	mcedrug	pluskal_fda_drugs_5005_A20_id
YMTINGFKWWXKFG-UHFFFAOYSA-N	YMTINGFKWWXKFG	CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1	CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1	fenofibrate	"['fenofibrate', '49562-28-9', 'Procetofen', 'Lipantil', 'Tricor', 'Lipidil', 'Antara', 'Fenobrate', 'Lipanthyl', 'Triglide', 'Secalip', 'Fenoglide', 'Finofibrate', 'Proctofene', 'Fenogal', 'Lipirex', 'Lipoclar', 'Lipofen', 'Lipofene', 'Sedufen', 'Elasterin', 'Fenotard', 'Protolipan', 'Ankebin', 'Lipifen', 'Liposit', 'Lipsin', 'Nolipax', 'Elasterate', 'Procetofene', 'Lipidex', 'Luxacor', 'Fenofibratum', 'Fenofibrato', 'Supralip', 'Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate', 'Fenofibratum [INN-Latin]', 'Fenofibrato [INN-Spanish]', 'Lipantil (TN)', 'Antara (micronized)', 'Tricor (TN)', 'TRICOR (MICRONIZED)', 'propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate', 'LF-178', 'FENOFIBRATE (MICRONIZED)', 'Fenofibrate micronized', 'Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate', 'Procetoken', 'CCRIS 7282', 'NSC 281319', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester', 'Fenofibrate delayed release', ""Isopropyl (4'-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate"", 'EINECS 256-376-3', 'FNF', 'UNII-U202363UOS', 'BRN 2062462', 'CHEBI:5001', 'DTXSID2029874', 'HSDB 7736', 'Fenofibrate (Standard)', 'U202363UOS', 'Propanoic acid, 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-, 1-methylethyl ester', 'Isopropyl 2-(p-(p-chlorobenzoyl)phenoxy)-2-methylpropionate', 'MFCD00133314', 'CHEMBL672', 'Propanoic acid, 2-(4-(4-chlorobenzoyl)phenoxy)-2-methyl-, 1-methylethyl ester', 'MLS000028515', 'DTXCID209874', 'isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate', 'Phenofibrate', 'Lofibra', 'EC 256-376-3', 'Fenofibrate [USAN:USP:INN:BAN]', 'propan-2-yl 2-{4-[(4-chlorophenyl)carbonyl]phenoxy}-2-methylpropanoate', 'NSC-281319', 'NCGC00015437-10', 'SMR000058299', 'CAS-49562-28-9', 'C20H21ClO4', 'Fenofibratum (INN-Latin)', 'Fenofibrato (INN-Spanish)', 'FENOFIBRATE (MART.)', 'FENOFIBRATE [MART.]', 'FENOFIBRATE (USP-RS)', 'FENOFIBRATE [USP-RS]', 'FENOFIBRATE (EP MONOGRAPH)', 'FENOFIBRATE (USP IMPURITY)', 'FENOFIBRATE [EP MONOGRAPH]', 'FENOFIBRATE [USP IMPURITY]', 'Fenomax', 'Isopropyl 2-[p-(p-chlorobenzoyl)phenoxy]-2-methylpropionate', 'Pharmavit', 'Fulcro', 'FENOFIBRATE (USP MONOGRAPH)', 'FENOFIBRATE [USP MONOGRAPH]', 'Fenofibrate (USAN:USP:INN:BAN)', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic acid isopropyl ester', 'CIP-Fenofibrate', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic acid 1-methylethyl ester', 'LCP-FenoChol', 'LCP-Feno', 'Triglide (TN)', 'Fenofibrate IDD-P', 'Lipofen (TN)', 'Antara (TN)', 'SR-01000000091', 'LF 178', 'Lipidax', 'Isopropyl 2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionate', 'propan-2-yl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate', 'Fenofibrate,(S)', 'GRS-027', 'Prestwick_217', 'Fenofibratefilm coated', 'Spectrum_001250', 'Opera_ID_328', 'FENOFIBRATE [MI]', 'Prestwick0_000275', 'Prestwick1_000275', 'Prestwick2_000275', 'Prestwick3_000275', 'Spectrum2_001390', 'Spectrum3_001431', 'Spectrum4_000413', 'Spectrum5_001479', 'FENOFIBRATE [INN]', 'FENOFIBRATE [JAN]', 'Lopac-F-6020', 'FENOFIBRATE [HSDB]', 'FENOFIBRATE [USAN]', 'F 6020', 'FENOFIBRATE [VANDF]', 'SCHEMBL4670', 'Lopac0_000486', 'BSPBio_000150', 'BSPBio_003162', 'FENOFIBRATE [WHO-DD]', 'KBioGR_000706', 'KBioSS_001730', 'MLS001148191', 'MLS002548878', 'BIDD:GT0574', 'DivK1c_000557', 'Fenofibrate (JAN/USP/INN)', 'SPECTRUM1501010', 'SPBio_001380', 'SPBio_002369', 'FENOFIBRATE [EMA EPAR]', 'Fenofibrate, >=99%, powder', 'BPBio1_000166', 'Fenofibrate (Tricor, Trilipix)', 'GTPL7186', 'HMS501L19', 'KBio1_000557', 'KBio2_001730', 'KBio2_004298', 'KBio2_006866', 'KBio3_002382', 'C10AB05', 'FENOFIBRATE [ORANGE BOOK]', 'NINDS_000557', 'HMS1568H12', 'HMS1921B17', 'HMS2090G20', 'HMS2092B05', 'HMS2095H12', 'HMS2231B14', 'HMS3259K03', 'HMS3261B13', 'HMS3369M13', 'HMS3649D20', 'HMS3655K12', 'HMS3712H12', 'isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate', 'Pharmakon1600-01501010', 'BCP21243', 'Tox21_110147', 'Tox21_300151', 'Tox21_500486', 'BDBM50085042', 'CCG-38996', 'HY-17356R', 'NSC281319', 'NSC757822', 's1794', 'AKOS005107777', 'Propanoic acid, 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-, 1-methylethylester', 'Tox21_110147_1', 'AB03716', 'AC-4227', 'CS-0892', 'DB01039', 'LP00486', 'MS-2223', 'NC00452', 'NSC-757822', 'SDCCGSBI-0050470.P004', 'IDI1_000557', 'NCGC00015437-01', 'NCGC00015437-02', 'NCGC00015437-03', 'NCGC00015437-04', 'NCGC00015437-05', 'NCGC00015437-06', 'NCGC00015437-07', 'NCGC00015437-08', 'NCGC00015437-09', 'NCGC00015437-11', 'NCGC00015437-12', 'NCGC00015437-13', 'NCGC00015437-14', 'NCGC00015437-16', 'NCGC00015437-17', 'NCGC00015437-31', 'NCGC00021475-03', 'NCGC00021475-04', 'NCGC00021475-05', 'NCGC00021475-06', 'NCGC00021475-07', 'NCGC00021475-08', 'NCGC00253945-01', 'NCGC00261171-01', 'FENOFIBRATE (MICRONIZED) (fenofibrate', 'Fenofibrate, analytical reference material', 'HY-17356', 'SY052561', 'SBI-0050470.P003', 'AB00052196', 'CS-0695026', 'EU-0100486', 'F0674', 'FT-0626400', 'FT-0654669', 'NS00000285', 'SW196525-4', 'C07586', 'D00565', 'AB00052196-15', 'AB00052196-16', 'AB00052196_17', 'AB00052196_18', 'A827746', 'Q419724', 'Q-201111', 'SR-01000000091-2', 'SR-01000000091-5', 'SR-01000000091-6', 'SR-01000000091-8', 'BRD-K50388907-001-05-6', 'BRD-K50388907-001-18-9', 'BRD-K50388907-001-20-5', 'SR-01000000091-16', 'Z1501485369', 'Fenofibrate, European Pharmacopoeia (EP) Reference Standard', 'Isopropyl 2-(4-(4-chlorobenzoyl)-phenoxy)-2-methylpropanoate', '1-methylethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate', '2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoicacidisopropylester', 'Fenofibrate, United States Pharmacopeia (USP) Reference Standard', ""Isopropyl (4''-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate"", '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic acid 1-methyl-ethyl ester', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic Acid Isopropyl Ester', 'Fenofibrate, Pharmaceutical Secondary Standard; Certified Reference Material', 'isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate;Fenofibrate', 'fenofibrate', 'Fenofibrate', '49562-28-9']"	360.112837	4.108170000000003	positive	mcedrug	pluskal_fda_drugs_5005_A20_id
GHOKWGTUZJEAQD-ZETCQYMHSA-N	GHOKWGTUZJEAQD	CC(C)(CO)C(O)C(=O)NCCC(=O)O	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O	pantothenic acid	['pantothenic acid', 'D-pantothenic acid', '79-83-4', 'vitamin B5', 'pantothenate', 'Chick antidermatitis factor', '(R)-pantothenate', '(+)-Pantothenic acid', '(R)-pantothenic acid', '(D)-(+)-Pantothenic acid', 'PANTOTHENOIC ACID', 'HSDB 1020', 'Kyselina pantothenova', 'Kyselina pantothenova [Czech]', 'Pantothenic acid (d)', 'BRN 1727064', 'Pantothenic Acid [BAN]', 'D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-', 'EINECS 201-229-0', 'Vitamin B-5', 'B 5, Vitamin', 'UNII-19F5HK2737', 'CHEBI:46905', 'Pantothenic acid, D-', '3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid', 'N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine', '(D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine', '19F5HK2737', 'DTXSID9023417', 'N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE', '4-04-00-02569 (Beilstein Handbook Reference)', 'Pantothenic acid (BAN)', '(+)-Pantothenate', 'PANTOTHENIC ACID (MART.)', 'PANTOTHENIC ACID [MART.]', '(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine', '3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid', 'N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-beta-alanine', 'd-pantothenate', 'PAU', 'B5, Vitamin', 'Vitamin B 5', 'pantothenic-acid', 'MFCD00020513', 'Pantotenico acido', 'N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-beta-ALANINE', 'delta-Pantothenate', 'Pantothen Pharmaselect', 'delta-Pantothenic acid', '(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'D-(+)-pantothenic acid', '(D)-(+)-Pantothenate', 'N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine', 'bmse000287', '3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'SCHEMBL5436', 'CHEMBL1594', 'Pantothen Pharmaselect (TN)', 'VITAMIN B5 [VANDF]', 'PANTOTHENIC ACID [MI]', '(+)-(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'Pantothenic acid, D- (8CI)', 'DTXCID203417', 'GTPL4668', 'Pantothenic acid (pantothenate)', 'PANTOTHENIC ACID [HSDB]', 'PANTOTHENIC ACID [INCI]', 'PANTOTHENIC ACID [VANDF]', '()-pantothenate;()-vitamin B5', 'VITAMIN B5 [GREEN BOOK]', 'GHOKWGTUZJEAQD-ZETCQYMHSA-N', 'PANTOTHENIC ACID [WHO-DD]', 'HMS2090P08', 'HMS3656K08', 'HY-B0430', '.beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-', 'AKOS016010488', 'PANTOTHENIC ACID [ORANGE BOOK]', 'DB01783', 'NCGC00346610-01', 'AS-75446', 'SBI-0206933.P001', 'NS00069969', 'SW220291-1', 'C00864', 'D07413', 'E83797', 'EN300-113766', 'Pantothenic Acid (Technical Grade, Contains Lactone)', 'Q63390527', 'D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine', '450B5472-A689-4BCA-9BC1-58691B72D00F', 'N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-ss-alanine', '3-((R)-2,4-Dihydroxy-3,3-dimethyl-butyrylamino)-propionic acid', '3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-,(R)-', 'beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-', '3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid', 'b-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- (9CI)', 'N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-.BETA.-ALANINE', 'pantothenic acid', 'D-Pantothenic acid', '79-83-4']	219.110673	-1.0432999999999997	both	mcedrug	pluskal_fda_drugs_5005_A20_id
MUGXRYIUWFITCP-PGRDOPGGSA-N	MUGXRYIUWFITCP	Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1	Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1	Lemborexant	['Lemborexant', '1369764-02-2', 'Dayvigo', 'E-2006', 'E2006', 'UNII-0K5743G68X', 'Lemborexant(E2006)', '0K5743G68X', 'E 2006', '(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide', 'Cyclopropanecarboxamide, 2-(((2,4-dimethyl-5-pyrimidinyl)oxy)methyl)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-, (1R,2S)-', '(1R,2S)-2-(((2,4-dimethylpyrimidin-5-yl)oxy)methyl)-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropanecarboxamide', 'compound 34 (PMID: 25953512)', 'compound 34 [PMID: 25953512]', '(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide', '(1R,2S)-2-((2,4-DIMETHYLPYRIMIDIN-5-YL)OXYMETHYL)-2-(3-FLUOROPHENYL)-N-(5-FLUOROPYRIDIN-2-YL)CYCLOPROPANE-1-CARBOXAMIDE', '(1R,2S)-2-{[(2,4-dimethylpyrimidin-5-yl)oxy]methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide', 'Cyclopropanecarboxamide, 2-[[(2,4-dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-, (1R,2S)-', 'Lemborexant [USAN:INN]', 'lemborexantum', '(1R,2S)-2-(((2,4-dimethyl-5-pyrimidinyl)oxy)methyl)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropanecarboxamide', '(1R,2S)-2-[[(2,4-Dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropanecarboxamide', '(1R,2S)-2-{[(2,4-dimethylpyrimidin-5-yl)oxy]methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropanecarboxamide', 'Dayvigo (TN)', 'Lemborexant [INN]', 'LEMBOREXANT [MI]', 'Lemborexant; E-2006', 'LEMBOREXANT [JAN]', 'LEMBOREXANT [USAN]', 'LEMBOREXANT [WHO-DD]', 'Lemborexant (JAN/USAN/INN)', 'GTPL9302', 'SCHEMBL2116558', 'CHEMBL3545367', 'LEMBOREXANT [ORANGE BOOK]', 'MUGXRYIUWFITCP-PGRDOPGGSA-N', 'DTXSID401027940', 'AMY27888', 'EX-A2337', 'BDBM50093793', 'DB11951', 'NCGC00488783-01', 'AC-30918', 'HY-16725', 'MS-27073', 'NS00073392', 'D11022', 'E-2006E-2006', 'A886588', 'EN300-21614989', 'Q20707990', 'Lemborexant', 'Lemborexant', '1369764-02-2']	410.155432	2.734890000000001	both	mcedrug	pluskal_fda_drugs_5005_A20_id
MFWNKCLOYSRHCJ-AGUYFDCRSA-N	MFWNKCLOYSRHCJ	CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2	CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2	granisetron	['granisetron', '109889-09-0', 'Sancuso', 'Sustol', 'Kevatril', 'Granisetronum', 'APF530', 'Kytril', 'BRL-43694', 'exo-Granisetron', '1-methyl-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide', 'CHEBI:5537', 'BRL 43694', 'APF 530', 'WZG3J2MCOL', '1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide', 'LY-278584', 'CHEMBL1290003', 'Granisetronum [INN-Latin]', '1-Methyl-N-(9-methyl-endo-9-azabicyclo(3.3.1)non-3-yl)-1H-indazole-3-carboxamide', '1H-Indazole-3-carboxamide, 1-methyl-N-(9-methyl-9-azabicyclo(3.3.1)non-3-yl)-, endo-', '124998-65-8', '9-Azabicyclo[3.3.1]nonane, 1H-indazole-3-carboxamide deriv.', '1-Methyl-N-[(1r,5s)-9-Methyl-9-Azabicyclo[3.3.1]nonan-3-Yl]indazole-3-Carboxamide', 'SR-05000001492', 'UNII-WZG3J2MCOL', 'BIDD:GT0272', 'APF-530', 'HMS2089P14', '1-Methyl-N-(9-methyl-endo-9-azabicyclo[3.3.1]non-3-yl)-1H-indazole-3-carboxamide', 'CWB', 'Granisetron [USAN:INN:BAN:JAN]', 'Sancuso (TN)', 'BRL 43964', 'GRANISETRON [MI]', 'GRANISETRON [INN]', 'GRANISETRON [JAN]', 'GRANISETRON [USAN]', 'GRANISETRON [VANDF]', 'Granisetron (AB-1001)', 'SCHEMBL4890', 'SCHEMBL4891', 'SCHEMBL34178', 'GRANISETRON [USP-RS]', 'GRANISETRON [WHO-DD]', 'Granisetron (JAN/USAN/INN)', 'CHEMBL399538', 'GTPL2300', 'DTXSID0023111', 'CHEBI:94501', 'GRANISETRON [ORANGE BOOK]', 'HMS3715H17', 'HMS3886G11', 'GRANISETRON [USP MONOGRAPH]', 'BDBM50443668', 'BDBM50449636', 'DL-166', 's5052', 'AKOS025402424', 'AC-8910', 'CCG-221158', 'DB00889', 'NCGC00388522-02', 'C07023', 'D04370', 'AB00918713-07', 'EN300-1715980', 'A802101', 'Q596708', 'Q-101870', 'SR-05000001492-1', 'SR-05000001492-2', 'Z1501485362', '1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-7-yl)indazole- 3-carboxamide', '1-methyl-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide', 'BRL 43694; BRL43694A;1-methyl-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide', 'Granisetron (Hydrochloride)', '107007-99-8', 'granisetron', 'Granisetron (Hydrochloride)', '107007-99-8']	312.195011	1.83527	positive	mcedrug	pluskal_fda_drugs_5005_A20_id
WXCXUHSOUPDCQV-UHFFFAOYSA-N	WXCXUHSOUPDCQV	CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)cc3)C(=O)C2(C)C)cc1	CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)cc3)C(=O)C2(C)C)cc1	Enzalutamide	['Enzalutamide', '915087-33-1', 'MDV3100', '4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluoro-N-methylbenzamide', 'MDV-3100', 'MDV 3100', 'Enzalutamide (MDV3100)', 'XTANDI', 'MDV3100 (Enzalutamide)', 'UNII-93T0T9GKNU', '93T0T9GKNU', 'CHEBI:68534', 'DTXSID10912307', '4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-methylbenzamide', '4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluoro-N-methylbenzamide', 'Benzamide, 4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl)-2-fluoro-N-methyl-', '4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide', 'Enzalutamide [USAN]', 'Enzalutamide [USAN:INN]', 'enzalutamidum', 'Enzalutamida', 'C21H16F4N4O2S', '4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-2-fluoro-N-methylbenzamide', 'Xtandi (TN)', 'ENZALUTAMIDE [MI]', 'Enzalutamide; MDV3100', 'Enzalutamide (JAN/USAN)', 'ENZALUTAMIDE [INN]', 'ENZALUTAMIDE [JAN]', 'MDV3100, AldrichCPR', 'ENZALUTAMIDE [VANDF]', 'Enzalutamide (MDV3100)?', 'MDV 3100 (Enzalutamide)', 'MLS006010067', 'ENZALUTAMIDE [WHO-DD]', 'SCHEMBL189749', 'GTPL6812', 'CHEMBL1082407', 'ASP9785', 'EX-A046', 'L02BB04', 'BCPP000169', 'DTXCID301341329', 'ENZALUTAMIDE [ORANGE BOOK]', 'HMS3654L07', 'HMS3672M13', 'HMS3744C19', 'NC-54', 'AMY10296', 'ASP-9785', 'BCP02361', 'BDBM50425732', 'MFCD14155804', 'NSC755605', 'NSC766085', 's1250', 'AKOS015851022', 'MDV-3100;Enzalutamide;MDV 3100', 'BCP9000901', 'CCG-264879', 'CS-0317', 'DB08899', 'NSC-755605', 'NSC-766085', 'SB20413', 'NCGC00263120-01', '4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl)-2-fluoro-N-methyl-benzamide', 'AC-26924', 'AS-17047', 'Benzamide,4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methyl-', 'HY-70002', 'MDV3100, 95%', 'SMR004701227', 'FT-0670957', 'NS00040668', 'SW219288-1', 'A25302', 'D10218', 'AB01565849_02', 'EN300-20605530', 'SR-01000941580', 'J-519668', 'Q1996756', 'SR-01000941580-1', 'BRD-K56851771-001-01-9', 'Benzamide, 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methyl-; 4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methylbenzamide; Enzalutamide; MDV 3100; Xtandi', 'Enzalutamide', 'Enzalutamide', '915087-33-1']	464.09301	3.067130000000001	negative	mcedrug	pluskal_fda_drugs_5005_A20_id
GUXHBMASAHGULD-SEYHBJAFSA-N	GUXHBMASAHGULD	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	demeclocycline	['demeclocycline', 'Demethylchlortetracycline', '127-33-3', 'DMCT', 'Ledermycin', 'Demethylchlortetracyclin', '6-Demethyl-7-chlorotetracycline', '7-Chloro-6-demethyltetracycline', 'Demeclociclina', 'Demeclocyclinum', 'Demethylchlorotetracycline', 'Demethylchlortetracyclinum', '6-Demethylchlorotetracycline', 'Tri-demethylchlortetracycline', 'Mexocine', '6-Demethylchlortetracycline', 'DMCTC', 'Demeclocyclinum [INN-Latin]', 'Demeclociclina [INN-Spanish]', 'Novotriclina', 'Demeclor', 'Demetraclin', 'Diuciclin', 'Perciclina', 'Sumaclina', 'Deganol', 'DMCT (antibiotic)', 'Demethylchlortetracycline base', '5R5W9ICI6O', '6-Demethyl-7-chlortetracycline', 'CHEBI:4392', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '127-33-3 (free base)', 'Chlortetracycline, 6-demethyl-', '(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'Tetracycline, 7-chloro-6-demethyl-', 'RP 10192', '[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'Demeclocycline [USAN:BAN]', 'Demethylchlortetracycline (JAN)', 'DEMETHYLCHLORTETRACYCLINE [JAN]', '6-Demetil-7-clorotetraciclina', 'HSDB 3051', 'Methylchlorotetracycline', 'EINECS 204-834-8', 'UNII-5R5W9ICI6O', '6-Demetil-7-clorotetraciclina [Italian]', 'Demeclocycline [USP:INN:BAN]', 'Demeclocycline (USP)', 'Spectrum_000896', 'Prestwick0_000753', 'Prestwick1_000753', 'Prestwick2_000753', 'Prestwick3_000753', 'Spectrum2_001132', 'Spectrum3_000378', 'Spectrum4_000313', 'Spectrum5_000831', 'DEMECLOCYCLINE [MI]', 'SCHEMBL3252', 'CHEMBL1591', 'DEMECLOCYCLINE [INN]', 'Lopac0_000421', 'BSPBio_000766', 'BSPBio_002135', 'DEMECLOCYCLINE [HSDB]', 'KBioGR_000926', 'KBioSS_001376', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-', 'DEMECLOCYCLINE [VANDF]', 'DivK1c_000863', 'SCHEMBL516084', 'SPBio_001023', 'SPBio_002705', 'DEMECLOCYCLINE [MART.]', 'BPBio1_000844', 'DEMECLOCYCLINE [WHO-DD]', 'DTXSID1022893', 'SCHEMBL13169106', 'SCHEMBL17710674', 'SCHEMBL23723072', 'GTPL10905', 'KBio1_000863', 'KBio2_001376', 'KBio2_003944', 'KBio2_006512', 'KBio3_001355', 'NINDS_000863', '2-NAPHTHACENECARBOXAMIDE, 7-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-', 'RKL10089', 'DEMECLOCYCLINE [USP MONOGRAPH]', 'AKOS040740988', 'CCG-204513', 'DB00618', 'SDCCGSBI-0050406.P005', 'IDI1_000863', 'SMP1_000091', '1,3,5-BENZENETRISULFONYLCHLORIDE', 'NCGC00162149-02', 'NCGC00162149-03', 'NCGC00162149-04', 'NCGC00162149-06', 'NCGC00162149-10', 'NCGC00162149-14', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-', 'SBI-0050406.P004', 'HY-121268', 'CS-0081339', 'NS00011893', 'D03680', 'AB00053449_04', 'EN300-37299894', 'SR-01000000066', 'J-005483', 'Q2736402', 'SR-01000000066-4', 'CHLORTETRACYCLINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', '(4S,4As,5as,6s,12as)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,3,12-trione', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '1165453-98-4', '7-Chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxylic acid amide', 'Demeclocycline (hydrochloride)', '64-73-3', 'demeclocycline', 'Demeclocycline (hydrochloride)', '64-73-3']	464.098643	-0.4635299999999989	both	mcedrug	pluskal_fda_drugs_5005_A21_id
UQRORFVVSGFNRO-UTINFBMNSA-N	UQRORFVVSGFNRO	CCCCN1CC(O)C(O)C(O)C1CO	CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	Miglustat	['Miglustat', '72599-27-0', 'N-Butyldeoxynojirimycin', 'Zavesca', 'NB-DNJ', 'Butyldeoxynojirimycin', 'N-Butylmoranoline', '(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol', 'N-butyl-1-deoxynojirimycin', 'BuDNJ', 'n-Butyl deoxynojirimycin', 'N-(n-Butyl)deoxynojirimycin', 'n-Butyl dnj', 'SC-48334', 'miglustatum', 'OGT 918', 'OGT-918', 'N-Butyl-DNJ', 'SC 48334', '3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R,3r,4R,5S)-', 'Brazaves', 'UNII-ADN3S497AZ', 'N-Butyldeoxynojirimycin.HCl', 'ADN3S497AZ', 'N-(n-butyl)deoxy-nojirimycin', 'SC48334', 'DTXSID6045618', 'CHEBI:50381', 'D-Glucitol, 1,5-(butylimino)-1,5-dideoxy-', 'CHEMBL1029', 'DTXCID4025618', '72599-27-0 (free base)', 'MFCD00272581', 'Miglustat [USAN]', 'MIGLUSTAT (MART.)', 'MIGLUSTAT [MART.]', '3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-', '1,5-(BUTYLIMINO)-1,5-DIDEOXY-D-GLUCITOL', 'Vevesca', 'N-Butyldeoxynojirimycin;NB-DNJ;OGT918', 'Zavesca (TN)', 'CAS-72599-27-0', 'N-Bu-DNJ', 'N-Butyl-deoxynojirimycin', 'NBV', 'Yargesa', 'Miglustat [USAN:INN:BAN]', 'NCGC00018140-02', 'Brazaves (TN)', 'OPFOLDA', 'MIGLUSTAT [INN]', 'MIGLUSTAT [JAN]', 'MIGLUSTAT [MI]', '1,5-Dideoxy-1,5-N-butylimino-D-glucitol', 'MIGLUSTAT [VANDF]', 'MIGLUSTAT [WHO-DD]', 'N-(n-butyl)-1,5-dideoxy-1,5-imino-D-glucitol', 'MIGLUSTAT [EMA EPAR]', 'Miglustat (JAN/USAN/INN)', 'SCHEMBL246893', 'OGT918N-Butyldeoxynojirimycin', 'GTPL4841', 'OGT918', 'MIGLUSTAT [ORANGE BOOK]', 'BDBM18355', 'A16AX06', 'UQRORFVVSGFNRO-UTINFBMNSA-N', 'HMS2090N20', 'Tox21_110830', '(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol', 'AKOS028109118', 'Tox21_110830_1', 'DB00419', 'NCGC00024452-03', 'NCGC00024452-04', 'HY-17020', 'N-(n-Butyl)-1-deoxynojirimycin min. 99%', 'NS00003211', 'N-Butyldeoxynojirimycin, film (dried in situ)', 'D05032', 'P16976', 'AB00489939-10', '1,5-(BUTYLIMINO)-1,5 DIDEOXY,D-GLUCITOL', 'A850985', 'Q425911', 'SR-01000000043', 'SR-01000000043-2', 'W-203639', 'Z2379810058', '3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-,(2R-(2alpha,3beta,4alpha,5beta))-', '1,5-(Butylimino)-1,5-dideoxy-D-glucitol(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol', '134282-77-2', '210110-90-0', 'Miglustat hydrochloride', 'Miglustat (hydrochloride)', 'N-Butyldeoxynojirimycin hydrochloride', 'N-Butyldeoxynojirimycin, Hydrochloride', '(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride', 'SMR000058560', 'MLS000069516', 'Miglustat HCl', '3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, hydrochloride (1:1), (2R,3R,4R,5S)-', 'Opera_ID_475', 'N-Butyldeoxynojirimycin HCl', 'CHEMBL1329690', 'SCHEMBL11898780', 'N-Butyldeoxynojirimycin, Hydrochloride;NB-DNJ hydrochloride;OGT918 hydrochloride', 'N-Butyldeoxynojirimycin middot HCl', 'HY-17020A', 'MFCD00269940', 'AKOS024457437', 'Miglustat HCl; N-Butyldeoxynojirimycin', 'AC-33704', 'AS-79087', 'N-(n-Butyl)deoxynojirimycin hydrochloride', 'N-Butyl-DNJ,HCl;Miglustat(hydrochloride)', 'E73460', 'A912326', 'EN300-19750339', 'N-(N-BUTYL)DEOXYNOJIRIMYCIN, HYDROCHLORIDE', 'W-201839', '(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-,3,4,5-Piperidinetriol Hydrochloride', '(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol hydrochloride', 'Miglustat', 'Miglustat (hydrochloride)', '210110-90-0']	219.147058	-1.4542999999999997	positive	mcedrug	pluskal_fda_drugs_5005_A21_id
RZVPBGBYGMDSBG-GGAORHGYSA-N	RZVPBGBYGMDSBG	COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O	COC(=O)OCOc1c2C(=O)N3CCOC[C@H]3N([C@@H]3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O	Baloxavir marboxil	['Baloxavir marboxil', '1985606-14-1', 'Xofluza', 'baloxavir-marboxil', 'S-033188', '505CXM6OHG', 'Baloxavir marboxil [INN]', 'UNII-505CXM6OHG', '(((R)-12-((S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl)oxy)methyl methyl carbonate', '(((12aR)-12-((11S)-7,8-Difluoro-6,11-dihydrodibenzo(b,E)thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12ahexahydro-1H-(1,4)oxazino(3,4-C)pyrido(2,1-F)(1,2,4)triazin-7-yl)oxy)methyl methyl carbonate', '[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate', 'Carbonic acid, (((12aR)-12-((11S)-7,8-difluoro-6,11-dihydrodibenzo(b,E)thiepin-11-yl)-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1H-(1,4)oxazino(3,4-C)pyrido(2,1-F)(1,2,4)triazin-7-yl)oxy)methyl methyl ester', '({(12aR)-12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-6,8-dioxo-3,4,6,8,12,12ahexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl}oxy)methyl methyl carbonate', 'Xofluza (TN)', 'baloxavirum marboxilum', 'BALOXAVIR MARBOXIL [MI]', 'BALOXAVIR MARBOXIL [JAN]', 'C27H23F2N3O7S', 'CHEMBL4297503', 'SCHEMBL20108731', 'GTPL11748', 'BALOXAVIR MARBOXIL [USAN]', 'J05AX25', 'DTXSID601027758', 'AMY16544', 'BALOXAVIR MARBOXIL [WHO-DD]', 'EX-A1867', 'Baloxavir marboxil (JAN/USAN/INN)', 's5952', 'AKOS037652423', 'DB13997', 'DT-0012', 'BALOXAVIR MARBOXIL [ORANGE BOOK]', 'AC-30675', 'HY-109025', 'CS-0030527', 'NS00073798', 'D11021', 'D70046', 'A937215', 'EN300-22891616', 'S033188', 'Q48333728', '(((12AR)-12-((11S)-7,8-DIFLUORO-6,11-DIHYDRODIBENZO(B,E)THIEPIN-11-YL)-6,8-DIOXO-3,4,6,8,12,12A-HEXAHYDRO-1H -(1,4)OXAZINO(3,4-C)PYRIDO(2,1-F)(1,2,4)TRIAZIN-7-YL)OXY)METHYL METHYLCARBONATE', '(((12aR)-12-((11S)-7,8-Difluoro-6,11-dihydrodibenzo(b,e)thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-(1,4)oxazino(3,4-c)pyrido(2,1-f)(1,2,4)triazin-7-yl)oxy)methyl  methyl  carbonate', '(((12AR)-12-((11S)-7,8-DIFLUORO-6,11-DIHYDRODIBENZO(B,E)THIEPIN-11-YL)-6,8-DIOXO-3,4,6,8,12,12A-HEXAHYDRO-1H-(1,4)OXAZINO(3,4-C)PYRIDO(2,1-F)(1,2,4)TRIAZIN-7-YL)OXY)METHYL METHYLCARBONATE', '(((R)-12-((S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl)oxy)methylmethylcarbonate', '{[(3R)-2-[(2S)-12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl]oxy}methyl methyl carbonate', '1830312-72-5', 'Baloxavir marboxil', 'Baloxavir marboxil', '1985606-14-1']	571.122478	3.5018300000000018	both	mcedrug	pluskal_fda_drugs_5005_A21_id
PVHUJELLJLJGLN-UHFFFAOYSA-N	PVHUJELLJLJGLN	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1	nitrendipine	['nitrendipine', '39562-70-4', 'Bayotensin', 'Baypress', 'Nidrel', 'Nitrendipin', 'Deiten', 'Bay-e-5009', 'Nitrendipinum', 'Nitrepin', 'BAY e 5009', '3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Nitrendipino', 'Bylotensin', 'Nitrendipinum [INN-Latin]', 'Nitrendipino [INN-Spanish]', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid ethyl methyl ester', 'CHEBI:7582', 'MFCD00082255', 'NSC-758466', 'MLS000069349', 'DTXSID0023373', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester', 'ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '9B627AW319', 'NCGC00015713-07', 'SMR000058366', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester, (+/-)-', 'DTXCID203373', 'Baylotensin', 'Baypress (TN)', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester', 'SR-01000075334', 'EINECS 254-513-1', 'BRN 0498823', 'UNII-9B627AW319', 'Nitrendipine,(S)', 'Nitrendipine [USAN:INN:BAN:JAN]', 'CAS-39562-70-4', 'Spectrum_001901', 'Opera_ID_928', 'SpecPlus_000742', 'Prestwick0_000916', 'Prestwick1_000916', 'Prestwick2_000916', 'Prestwick3_000916', 'Spectrum2_001565', 'Spectrum3_000968', 'Spectrum4_001088', 'Spectrum5_001655', 'NITRENDIPINE [MI]', 'N-144', '(.+/-.)-Nitrendipine', 'NITRENDIPINE [INN]', 'NITRENDIPINE [JAN]', 'NITRENDIPINE [USAN]', '(+-)-Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Ethyl 1,4-dihydro-5-(acetoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridincarboxylat', 'CBiol_001834', 'Lopac0_000881', 'Oprea1_472855', 'Oprea1_703261', 'SCHEMBL38972', 'BSPBio_000792', 'BSPBio_001399', 'BSPBio_002575', 'KBioGR_000119', 'KBioGR_001476', 'KBioSS_000119', 'KBioSS_002432', 'NITRENDIPINE [MART.]', 'MLS000759400', 'MLS001148149', 'MLS001424133', 'MLS002153303', 'MLS002154060', '(+/-)-NITRENDIPINE', 'DivK1c_006838', 'NITRENDIPINE [WHO-DD]', 'Nitrendipine, >95%, powder', 'SPECTRUM1503609', 'SPBio_001470', 'SPBio_002981', 'BPBio1_000872', 'GTPL2334', 'CHEMBL3195219', 'KBio1_001782', 'KBio2_000119', 'KBio2_002426', 'KBio2_002687', 'KBio2_004994', 'KBio2_005255', 'KBio2_007562', 'KBio3_000237', 'KBio3_000238', 'KBio3_001795', 'BRD6392', 'Nitrendipine (JP17/USAN/INN)', 'Bio1_000120', 'Bio1_000609', 'Bio1_001098', 'Bio2_000119', 'Bio2_000599', 'HMS1361F21', 'HMS1570H14', 'HMS1791F21', 'HMS1989F21', 'HMS2051B04', 'HMS2089H15', 'HMS2093G17', 'HMS2097H14', 'HMS2230F04', 'HMS3262B04', 'HMS3266B03', 'HMS3371J07', 'HMS3393B04', 'HMS3402F21', 'HMS3411I14', 'HMS3651F05', 'HMS3675I14', 'HMS3714H14', 'HMS3884H21', 'NITRENDIPINE [EP IMPURITY]', 'Pharmakon1600-01503609', 'NITRENDIPINE [EP MONOGRAPH]', 'BCP07540', 'BRD-6392', 'HY-B0424', 'Nitrendipine for peak identification', 'Tox21_110201', 'Tox21_500881', 'AC-648', 'BDBM50237611', 'CA-212', 'CCG-39343', 'NSC758466', 'AKOS000622913', 'AKOS015894921', 'AKOS016340326', 'Tox21_110201_1', 'CCG-100991', 'DB01054', 'KS-1305', 'LP00881', 'NC00241', 'NSC 758466', 'SDCCGSBI-0050856.P004', 'IDI1_033869', 'NCGC00015713-04', 'NCGC00015713-05', 'NCGC00015713-06', 'NCGC00015713-08', 'NCGC00015713-09', 'NCGC00015713-10', 'NCGC00015713-11', 'NCGC00015713-13', 'NCGC00015713-26', 'NCGC00024013-02', 'NCGC00024676-02', 'NCGC00024676-03', 'NCGC00024676-04', 'NCGC00024676-05', 'NCGC00024676-06', 'NCGC00024676-07', 'NCGC00261566-01', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester, (+-)-', 'PD003069', 'PD033036', 'SY058769', '(+/-)-BAY-E-5009', 'SBI-0050856.P003', 'Nitrendipine 100 microg/mL in Acetonitrile', 'AB00513962', 'EU-0100881', 'FT-0601600', 'N1186', 'NS00007571', 'S2491', 'SW219737-1', 'C07713', 'D00629', 'AB00053154-03', 'AB00053154_04', 'AB00053154_05', 'A824621', 'EN300-18434855', 'Q416584', 'SR-01000075334-1', 'SR-01000075334-2', 'SR-01000075334-4', 'SR-01000075334-6', 'W-106422', 'BRD-A02006392-001-06-5', 'BRD-A02006392-001-09-9', 'Z239859926', 'Nitrendipine, European Pharmacopoeia (EP) Reference Standard', '(.+/-.)-Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinecarboxylic acid ethyl methyl ester', '3-Ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate #', '3-ethyl5-methyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'Ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate', 'methylethyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Nitrendipine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'O3-ethyl O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '(+/-)-ETHYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine dicarboxylic acid ethyl methyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester, (.+/-.)-', 'nitrendipine', 'Nitrendipine', '39562-70-4']	360.132136	2.13038	both	mcedrug	pluskal_fda_drugs_5005_A21_id
LMEKQMALGUDUQG-UHFFFAOYSA-N	LMEKQMALGUDUQG	Cn1cnc([N+](=O)[O-])c1Sc1c2[nH]cnc2ncn1	Cn1cnc([N+](=O)[O-])c1Sc1c2[nH]cnc2ncn1	azathioprine	"['azathioprine', '446-86-6', 'Imuran', 'Azothioprine', 'Azathioprin', 'Azamun', 'Azanin', 'Azatioprin', 'Azasan', 'Ccucol', 'Imurek', 'Imurel', 'Muran', 'Azathiopurine', 'Rorasul', 'Azathioprinum', 'BW 57-322', 'NSC-39084', 'BW-57-322', 'Azatioprina', '6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine', 'NCI-C03474', 'NSC 39084', 'Methylnitroimidazolylmercaptopurine', '6-(1-Methyl-p-nitro-5-imidazolyl)-thiopurine', 'Azathioprinum [INN-Latin]', 'Azatioprina [INN-Spanish]', 'CCRIS 62', 'Imuran (TN)', '6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine', '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine', ""6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine"", 'HSDB 7084', '6-((1-Methyl-4-nitroimidazol-5-yl)thio)purine', 'Purine, 6-(1-methyl-4-nitro-5-imidazolylthio)-', '1H-Purine, 6-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-', 'UNII-MRK240IY2L', '6-(Methyl-p-nitro-5-imidazolyl)-thiopurine', 'EINECS 207-175-4', 'MRK240IY2L', '6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-9H-purine', 'Azathioprine (Azasan, Imuran)', 'CHEBI:2948', 'DTXSID4020119', ""6-1'-Methyl,4'-nitro,5'-imidazolyl mercaptopurine"", 'AI3-50290', '6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine', '6-(1-Methyl-4-nitroimidazol-5-ylthio)purin', '1H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-', 'MFCD00069203', 'Purine, 6-((1-methyl-4-nitroimidazol-5-yl)thio)-', 'BW 57322', 'DTXCID00119', 'Azamun [Czech]', '6-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-7H-purine', '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-9H-purine', 'B. W. 57-322', '6-[(1-Methyl-4-nitroimidazol-5-yl)thio]purine', 'NSC39084', ""6-(1'-Methyl-4'-nitro-5'-imidazolyl)mercaptopurine"", '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-7H-purine', 'Azathioprine [USAN:USP:INN:BAN:JAN]', 'NCGC00015060-06', 'NCGC00015060-14', 'CAS-446-86-6', '6-(1-Methyl-4-nitroimidazol-5-ylthio)purine', 'AZATHIOPRINE (IARC)', 'AZATHIOPRINE [IARC]', 'Azathioprinum (INN-Latin)', 'Azatioprina (INN-Spanish)', 'AZATHIOPRINE (MART.)', 'AZATHIOPRINE [MART.]', 'AZATHIOPRINE (USP-RS)', 'AZATHIOPRINE [USP-RS]', 'Azamune', 'AZATHIOPRINE (EP IMPURITY)', 'AZATHIOPRINE [EP IMPURITY]', 'AZATHIOPRINE (EP MONOGRAPH)', 'AZATHIOPRINE [EP MONOGRAPH]', 'AZATHIOPRINE (USP MONOGRAPH)', 'AZATHIOPRINE [USP MONOGRAPH]', '1H-PURINE, 6-((1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO)', 'Azathioprine (USAN:USP:INN:BAN:JAN)', '6-((1-METHYL-4-NITROIMIDAZOL-5-YL)THIO)PURINE6-((1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO)-1H-PURINE', 'Azasan (TN)', 'SR-01000075537', 'Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-', '6-(1-methyl-4-nitro-1H-imidazol-5-ylthio)-9H-purine', 'azanine', '6-(1-Methyl-4-nitroimidazol-5-ylthio)purin [Czech]', 'Azothioprin', 'Jayempi', '6-((1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl)-7H-purine', 'Azoran', 'Zytrim', 'Prestwick_41', 'Azathiopurine,(S)', '[Methyl(nitroimidazolyl)mercaptopurine]', 'Spectrum_000064', 'Azathioprine, >=98%', '6-(Methyl-p-nitro-5-imidazolyl)thiopurine', 'Prestwick0_000094', 'Prestwick1_000094', 'Prestwick2_000094', 'Prestwick3_000094', 'Spectrum2_000068', 'Spectrum3_000308', 'Spectrum4_000243', 'Spectrum5_000848', 'AZATHIOPRINE [MI]', 'Lopac-A-4638', 'ChemDiv1_002659', '6-(1-Methyl-p-nitro-5-imidazolyl)thiopurine', 'AZATHIOPRINE [INN]', 'AZATHIOPRINE [JAN]', 'A 4638', 'AZATHIOPRINE [HSDB]', 'AZATHIOPRINE [USAN]', 'Thiopurine 6-(1-methyl-4-nitroimidazol-5-yl)', 'SCHEMBL4278', 'AZATHIOPRINE [VANDF]', 'CHEMBL1542', '6-(1-methyl-4-nitro-5-imidazolyl)mercaptopurine', 'Lopac0_000027', 'Oprea1_375441', 'Oprea1_533384', 'Oprea1_633462', 'BSPBio_000048', 'BSPBio_001876', 'CBDivE_013132', 'KBioGR_000646', 'KBioGR_002427', 'KBioSS_000464', 'KBioSS_002433', 'AI-981/34845012', 'MLS001049307', 'AZATHIOPRINE [WHO-DD]', 'AZATHIOPRINE [WHO-IP]', 'DivK1c_000586', 'SPECTRUM1500133', 'SPBio_000255', 'SPBio_001987', 'BPBio1_000054', 'GTPL7120', 'Azathioprine (JP17/USP/INN)', 'HMS501N08', 'HMS594I19', 'KBio1_000586', 'KBio2_000464', 'KBio2_002427', 'KBio2_003032', 'KBio2_004995', 'KBio2_005600', 'KBio2_007563', 'KBio3_001376', 'KBio3_002906', 'L04AX01', 'cMAP_000046', 'NINDS_000586', '6-({4-nitro-1-methyl-1H-imidazol-5-yl}sulfanyl)-7H-purine', 'AZATHIOPRINE [ORANGE BOOK]', 'HMS1568C10', 'HMS1920E17', 'HMS2091K19', 'HMS2095C10', 'HMS2802J03', 'HMS3259P03', 'HMS3260E15', 'HMS3655M04', 'HMS3712C10', 'Pharmakon1600-01500133', 'BCP09492', 'HY-B0256', 'Tox21_110074', 'Tox21_400024', 'Tox21_500027', 'AZATHIOPRINUM [WHO-IP LATIN]', 'BDBM50373919', 'CCG-16168', 'CCG-39877', 'NSC755900', 's1721', 'AKOS005609209', 'AKOS028108935', 'Tox21_110074_1', 'AC-4230', 'CCG-220094', 'DB00993', 'KS-1146', 'LP00027', 'NC00614', 'NSC-755900', 'SDCCGMLS-0065415.P001', 'SDCCGSBI-0050016.P005', 'IDI1_000586', 'NCGC00015060-01', 'NCGC00015060-02', 'NCGC00015060-03', 'NCGC00015060-04', 'NCGC00015060-05', 'NCGC00015060-07', 'NCGC00015060-08', 'NCGC00015060-09', 'NCGC00015060-10', 'NCGC00015060-11', 'NCGC00015060-12', 'NCGC00015060-13', 'NCGC00015060-15', 'NCGC00015060-16', 'NCGC00015060-18', 'NCGC00015060-19', 'NCGC00015060-29', 'NCGC00090836-01', 'NCGC00090836-02', 'NCGC00090836-03', 'NCGC00090836-04', 'NCGC00090836-05', 'NCGC00090836-06', 'NCGC00094593-01', 'NCGC00094593-02', 'NCGC00094593-03', 'NCGC00260712-01', 'BA166065', 'SMR000427366', ""6-1'-Methyl,5'-imidazolyl mercaptopurine"", 'SBI-0050016.P003', 'Azathioprine 100 microg/mL in Acetonitrile', '6-(1-Methyl-4-nitromidazol-5-ylthio)purine', 'AB00443544', 'EU-0100027', 'FT-0602904', 'FT-0662375', 'NS00004945', 'SW198560-2', 'Azathioprine, meets USP testing specifications', 'C06837', 'D00238', 'D70170', 'EN300-118702', 'Q18939', 'AB00443544-03', 'AB00443544-11', 'AB00443544_12', 'AB00443544_13', 'A826664', 'SR-01000762955', '6-(1-Methyl-4-nitro-1H-imidazol-5-ylthio)purine', '6-(1-Methyl-4-nitro-5-imidazolythio)-9H-pur-ine', 'SR-01000075537-1', 'SR-01000075537-4', 'SR-01000762955-2', 'BRD-K32821942-001-05-6', 'BRD-K32821942-001-10-6', 'BRD-K60324116-001-01-5', 'WLN: T56 BM DN FN HNJ IS- ET5N CNJ A1 DNW', 'Z57063156', '6-((1-methyl-4-nitro-1h-imidazol-5-yl)thio)-1h-purin', '6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-9H-purine', '6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine', '6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-9H-purine', '9H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-', 'Azathioprine, European Pharmacopoeia (EP) Reference Standard', '1H-PURINE, 6-((1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO-', '6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine #', 'Azathioprine, United States Pharmacopeia (USP) Reference Standard', 'Azathioprine, Pharmaceutical Secondary Standard; Certified Reference Material', 'azathioprine', 'Azathioprine', '446-86-6']"	277.038193	0.1207499999999997	both	mcedrug	pluskal_fda_drugs_5005_A21_id
IPEHBUMCGVEMRF-UHFFFAOYSA-N	IPEHBUMCGVEMRF	NC(=O)c1nccnc1	NC(=O)c1nccnc1	pyrazinamide	['pyrazinamide', 'pyrazinecarboxamide', '98-96-4', 'pyrazine-2-carboxamide', 'Zinamide', 'Aldinamide', 'pyrazinoic acid amide', '2-Pyrazinecarboxamide', 'Aldinamid', 'Pirazinamid', 'Tebrazid', 'Unipyranamide', 'Eprazin', 'Farmizina', 'Novamid', 'Pirazimida', 'Pyrafat', 'pyrazine carboxylamide', 'Pyrazineamide', '2-Carbamylpyrazine', 'Isopas', 'Pyrazinecarboxylic acid amide', 'Pyrazinamidum', 'Pirazinamida', 'Pyrazide', 'Rozide', 'Pirazinamide', 'Pezetamid', 'Piraldina', 'Pyrazine carboxamide', 'D-50', 'pyramizade', 'MK 56', 'Rifafour', 'NCI-C01785', 'PZA', 'Pyrazinamidum [INN-Latin]', 'Pirazinamida [INN-Spanish]', 'Rifafour e-200', 'DRG 0124', 'CCRIS 545', 'NSC 14911', 'pyrazinamida', 'Pyrizinamide', 'HSDB 3576', 'UNII-2KNI5N06TI', 'EINECS 202-717-6', '2KNI5N06TI', 'MFCD00006132', 'NSC-14911', '.alpha.-pyrazinamide', 'BRN 0112306', 'DTXSID9021215', 'CHEBI:45285', 'MK-56', 'T 165', 'NSC14911', 'Pyrazinamide (Pyrazinoic acid amide)', 'Pyrazinamide-15N,d3', 'Tisamid', 'MLS000069730', 'DTXCID801215', 'Pyrazinamide [USP:INN:BAN:JAN]', '5-25-04-00178 (Beilstein Handbook Reference)', 'RIFATER COMPONENT PYRAZINAMIDE', 'PYRAZINAMIDE COMPONENT OF RIFATER', 'NCGC00015833-09', 'Pyrazinamdie', 'SMR000036662', 'Pirazinamide [DCIT]', 'Pyrazinamidum (INN-Latin)', 'Pirazinamida (INN-Spanish)', 'PYRAZINAMIDE (MART.)', 'PYRAZINAMIDE [MART.]', '2-carbamyl pyrazine', 'PYRAZINAMIDE (USP-RS)', 'PYRAZINAMIDE [USP-RS]', 'PYRAZINAMIDE (EP MONOGRAPH)', 'PYRAZINAMIDE (USP IMPURITY)', 'Pyrazinamide (USP:INN:BAN:JAN)', 'PYRAZINAMIDE [EP MONOGRAPH]', 'PYRAZINAMIDE [USP IMPURITY]', 'PYRAZINAMIDE (USP MONOGRAPH)', 'PYRAZINAMIDE [USP MONOGRAPH]', 'D-50 (VAN)', 'alpha-pyrazinamide', 'CAS-98-96-4', 'Pyrazinamide (TN)', 'SR-01000076077', 'Pyrazinamid', 'pyrazine amide', 'AZT + Pyrazinamide combination', 'Pyrazine-2-carboxylic acid amide', 'pyrazinamide tablet', 'Pyrazinamide,(S)', 'Prestwick_811', 'Pyranzinoic acid amide', '2-pyrazine carboxamide', 'Spectrum_000902', 'Opera_ID_735', 'Prestwick0_000514', 'Prestwick1_000514', 'Prestwick2_000514', 'Prestwick3_000514', 'Spectrum2_001305', 'Spectrum3_001046', 'Spectrum4_001186', 'Spectrum5_001026', 'Lopac-P-7136', 'PYRAZINAMIDE [MI]', 'PYRAZINAMIDE [INN]', 'PYRAZINAMIDE [JAN]', 'CHEMBL614', 'P 7136', 'PRAZINOIC ACID AMIDE', 'PYRAZINAMIDE [HSDB]', 'WLN: T6N DNJ BVZ', '2-CARBOXAMIDOPYRAZINE', 'PYRAZINAMIDE [VANDF]', 'pyrazine-2-carboximidic acid', 'Lopac0_001011', 'SCHEMBL24102', 'BSPBio_000467', 'BSPBio_002572', 'KBioGR_001851', 'KBioSS_001382', 'MLS002222347', 'BIDD:GT0228', 'DivK1c_000241', 'PYRAZINAMIDE [WHO-DD]', 'PYRAZINAMIDE [WHO-IP]', 'SPECTRUM1500518', 'SPBio_001369', 'SPBio_002388', 'BPBio1_000515', 'GTPL7287', 'HMS500M03', 'KBio1_000241', 'KBio2_001382', 'KBio2_003950', 'KBio2_006518', 'KBio3_001792', 'Pyrazinamide (JP17/USP/INN)', '2-(AMINOCARBONYL)PYRAZINE', 'J04AK01', 'NINDS_000241', 'BDBM228814', 'HMS1569H09', 'HMS1920N08', 'HMS2092E09', 'HMS2096H09', 'HMS2235G17', 'HMS3259O04', 'HMS3263K03', 'HMS3371G09', 'HMS3655A10', 'HMS3713H09', 'KUC109577N', 'Pharmakon1600-01500518', 'PYRAZINAMIDE [ORANGE BOOK]', 'AMY14180', 'BCP30257', 'HY-B0271', 'KSC-27-052E', 'Tox21_110237', 'Tox21_202059', 'Tox21_302771', 'Tox21_501011', 'CCG-39243', 'NSC757304', 'PYRAZINAMIDUM [WHO-IP LATIN]', 's1762', 'AKOS000120280', 'Tox21_110237_1', 'DB00339', 'LP01011', 'NC00534', 'NSC-757304', 'Pyrazinecarboxamide, analytical standard', 'SDCCGSBI-0050984.P005', 'IDI1_000241', 'NCGC00015833-01', 'NCGC00015833-02', 'NCGC00015833-03', 'NCGC00015833-04', 'NCGC00015833-05', 'NCGC00015833-06', 'NCGC00015833-07', 'NCGC00015833-08', 'NCGC00015833-10', 'NCGC00015833-11', 'NCGC00015833-12', 'NCGC00015833-15', 'NCGC00015833-16', 'NCGC00015833-25', 'NCGC00090695-01', 'NCGC00090695-03', 'NCGC00090695-04', 'NCGC00090695-05', 'NCGC00090695-06', 'NCGC00090695-07', 'NCGC00256336-01', 'NCGC00259608-01', 'NCGC00261696-01', 'Pyrazinoic acid amide; pyrazinamide; PZA', 'CAS- 98-96-4', 'SY013550', 'TS-01626', 'SBI-0050984.P004', 'AB00052083', 'EU-0101011', 'NS00010008', 'P0633', 'SW196945-3', 'EN300-15621', 'C01956', 'D00144', 'D70481', '1,2-dihydro-1,2,4-triazol-3-one;Pyrazinamide', 'AB00052083-16', 'AB00052083_17', 'AB00052083_18', 'A845937', 'AC-907/25014068', 'Q417571', 'SR-01000076077-1', 'SR-01000076077-4', 'SR-01000076077-6', 'W-100059', 'Z33546644', 'Pyrazinamide, British Pharmacopoeia (BP) Reference Standard', 'Pyrazinamide, European Pharmacopoeia (EP) Reference Standard', '2-Carbamylpyrazine ;Aldinamid ;Aldinamide; Pyrazinoic acid amide', 'Pyrazinamide, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9', 'Pyrazinamide, Pharmaceutical Secondary Standard; Certified Reference Material', 'pyrazinamide', 'Pyrazinamide', '98-96-4']	123.043262	-0.4792100000000003	missing	mcedrug	pluskal_fda_drugs_5005_A21_id
VSZGPKBBMSAYNT-RRFJBIMHSA-N	VSZGPKBBMSAYNT	CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1	CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	oseltamivir	['oseltamivir', '196618-13-0', 'Tamvir', 'Tamiflu-Free', 'GS-4104', '(-)-oseltamivir', 'oseltamivirum', 'GS 4104', 'GS4104', 'HSDB 7433', 'Agucort', 'Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate', 'Ro-640796', 'Ro-64-0796', '(3R,4R,5S)-Ethyl 4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate', 'Oseltamivir (INN)', 'Ro 640796', 'UNII-20O93L6F9H', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate', 'CHEBI:7798', 'GS-4071 ETHYL ESTER', 'GOP-A-Flu', '20O93L6F9H', 'RO64-0796', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-', 'DTXSID9044291', 'ebilfumin', 'RO640796', 'Oseltamivir 100 microg/mL in Acetonitrile', 'OSELTAMIVIR [INN]', 'Oseltamivir [INN:BAN]', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-cyclohexene-1-carboxylate', 'ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate', 'Agucort (TN)', 'Tamiflu (*Phosphate salt 1:1*)', 'SR-05000001499', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)-', 'oseltamivir-phosphate', 'OSELTAMIVIR [MI]', 'GS 4104;GOP-A-Flu;GS-4104;Tamiflu-Free;Tamvir', 'OSELTAMIVIR [HSDB]', 'OSELTAMIVIR [VANDF]', 'CHEMBL1229', 'SCHEMBL32035', 'OSELTAMIVIR [WHO-DD]', 'BIDD:GT0426', 'OSELTAMIVIR [EMA EPAR]', 'BDBM5025', 'DTXCID7024291', 'GTPL11427', 'J05AH02', 'VSZGPKBBMSAYNT-RRFJBIMHSA-N', 'HMS2090C11', 'EX-A3415', 'AKOS015843442', 'AKOS015960501', 'CS-0552', 'DB00198', 'DT-0013', 'ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylate', 'Ethyl (5S,3R,4R)-4-(acetylamino)-5-amino-3-(ethylpropoxy)cyclohex-1-enecarboxylate', 'NCGC00095191-06', 'NCGC00095191-12', 'NCGC00095191-16', 'NCGC00178698-01', 'NCGC00178698-02', 'NCGC00178698-04', 'HY-13317', 'NS00000301', 'O0591', 'C08092', 'D08306', 'E84533', 'AB00173476-02', 'AB00173476_04', 'Q211509', 'SR-05000001499-1', 'BRD-K76011241-045-01-5', 'Ethyl (3R, 4R, 5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate', 'ethyl (3r,4r,5s)-4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate', 'rel-Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate', '(3r,4r,5s)-4-acetylamino-5-amino-3(1-ethylpropoxy) -1-cyclohexene-1-carboxylic acid ethyl ester', '(3R,4R,5S)-4-acetylamino-5-amino-3-(1-ethyl-propoxy)-cyclohex-1-enecarboxylic acid ethyl ester', '(3R,4R,5S)-4-acetylamino-5-amino-3-(1-ethyl-propoxy)cyclohex-1-enecarboxylic acid ethyl ester', '182367-47-1', 'Oseltamivir (phosphate)', '204255-11-8', 'oseltamivir', 'Oseltamivir (phosphate)', '204255-11-8']	312.204907	1.2853999999999997	positive	mcedrug	pluskal_fda_drugs_5005_A21_id
WXURHACBFYSXBI-GQKYHHCASA-N	WXURHACBFYSXBI	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	flumethasone	['flumethasone', '2135-17-3', 'Flumetasone', 'Flucorticin', 'Flumethason', 'Anaprime', 'Methagon', 'Fluvet', 'Aniprime', 'Cortexilar', 'RS 2177', 'Flumetasona', 'Flumetasonum', 'Flumethasonum', '6alpha-Fluorodexamethasone', 'RS-2177', '6-alpha-Fluorodexamethasone', 'LR3CD8SX89', 'NSC 54702', 'NSC-54702', 'Flumetasone [INN]', '6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', '6alpha,9alpha-Difluoro-16alpha-methylprednisolone', 'U-10974', 'DTXSID2045365', 'Flumethasone [USAN]', 'U-10,974', 'CHEBI:34764', 'EINECS 218-370-9', 'Flumetasonum [INN-Latin]', 'UNII-LR3CD8SX89', 'Flumetasona [INN-Spanish]', 'BRN 5645455', 'MLS000028618', 'C22H28F2O5', 'DTXCID0025365', 'NSC54702', 'Flumetasone (INN)', 'Pregna-1,4-diene-3,20-dione,6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6a,11b,16a)-', '(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'Flumethasone (USAN)', 'SMR000058690', 'Flumetasonum (INN-Latin)', 'EC 218-370-9', 'Flumetasona (INN-Spanish)', 'Fluorodexamethasone', 'Flucort (Veterinary)', '6.alpha.-Fluorodexamethasone', 'Bimasone', 'Flucort Tablets', 'Flucort Solution', 'MFCD00056464', 'Anaprime Suspension', 'NCGC00016604-01', 'flumethasoni pivalas', 'Prestwick_229', 'CAS-2135-17-3', 'Opera_ID_1501', 'Prestwick0_000734', 'Prestwick1_000734', 'Prestwick2_000734', 'Prestwick3_000734', 'FLUMETHASONE [MI]', '6alpha-Fluoro-dexamethasone', 'SCHEMBL4046', 'BSPBio_000688', 'FLUMETASONE [WHO-DD]', 'MLS001077306', 'SPBio_002627', 'BPBio1_000758', '6,9-Difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', 'CHEMBL1201392', 'D07AB03', 'D07XB01', 'FLUMETHASONE [GREEN BOOK]', 'HMS1570C10', 'HMS2097C10', 'HMS2234B11', 'HMS3714C10', '(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'AMY38487', 'HY-B1051', 'Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6.alpha.,11.beta.,16.alpha.)-', 'Tox21_110518', 's4088', 'AKOS005256462', 'AKOS015895435', 'Tox21_110518_1', 'AC-2069', 'CCG-220734', 'CS-4573', 'DB00663', 'SMP1_000127', 'NCGC00021761-03', 'NCGC00021761-05', 'NCGC00021761-06', '6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione (Flumetasone)', '6alpha,9alpha-Difluoro-16alpha-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'AS-12534', 'Pregna-1,4-diene-3,20-dione, 6alpha,9-difluoro-11beta,17,21-trihydroxy-16alpha-methyl-(VAN)', 'F0945', 'NS00001953', 'D04208', 'T72075', 'A855571', 'EN300-19734521', 'SR-01000003144', 'Q-101387', 'Q4383636', 'SR-01000003144-3', 'BRD-K61496577-001-03-8', 'BRD-K61496577-001-20-2', '6.alpha., 9.alpha.-Difluoro-16.alpha.-methylprednisolone', '(6?,11?,16?)-6,9-Difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(6alpha,11beta,16alpha)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '(6S,9R,10S,11S,13S,16R,17R)-6,9-Difluoro-11,17-dihydroxy-17-(2-hydroxy-acetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', '6.alpha., 9-Difluoro-11.beta.,17,21-trihydroxy-16.alpha.-methylpregna-1, 4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,17, 21-trihydroxy-16-methyl-, (6.alpha.,11.beta.,16.alpha.)-', 'Pregna-1,4-diene-3,20-dione, 6.alpha.,9-difluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-', 'flumethasone', 'Flumethasone', '2135-17-3']	410.19048	1.8437	both	mcedrug	pluskal_fda_drugs_5005_A21_id
IUVCFHHAEHNCFT-INIZCTEOSA-N	IUVCFHHAEHNCFT	CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1	CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1	Umbralisib	['Umbralisib', '1532533-67-7', 'TGR-1202', 'rp-5264', 'TGR1202', 'TGR-1202 free base', 'RP5264', 'Umbralisib [USAN]', '(S)-2-(1-(4-amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one', 'TGR-1202 base', '38073MQB2A', 'TGR 1202', 'UNII-38073MQB2A', 'RP 5264', 'TGR 1202 [WHO-DD]', '2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one', '2-((1S)-1-(4-Amino-3-(3-fluoro-4-(1-methylethoxy)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-1-benzopyran-4-one', 'example A1 (US2014011819)', 'example A1 [US2014011819]', '4H-1-BENZOPYRAN-4-ONE, 2-((1S)-1-(4-AMINO-3-(3-FLUORO-4-(1-METHYLETHOXY)PHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)ETHYL)-6-FLUORO-3-(3-FLUOROPHENYL)-', 'umbralisibum', 'UMBRALISIB [INN]', 'Umbralisib (USAN/INN)', 'UMBRALISIB [WHO-DD]', 'GTPL8916', 'CHEMBL3948730', 'SCHEMBL15557416', 'IUVCFHHAEHNCFT-INIZCTEOSA-N', 'BDBM184556', 'DTXSID601337137', 'BCP24686', 'EX-A1645', 'MFCD28386165', 'NSC793696', 'NSC800405', 's8194', 'AKOS025396183', 'CCG-270101', 'CS-5243', 'DB14989', 'NSC-793696', 'NSC-800405', 'AC-33183', 'AS-52257', 'HY-12279', 'US9150579, B1', 'D11322', 'P14656', 'A901657', 'Q27088612', '(S)-2-(1-(4-amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one;RP-5264', 'Umbralisib', 'Umbralisib', '1532533-67-7']	571.183124	5.047980000000004	both	mcedrug	pluskal_fda_drugs_5005_A22_id
LDCYZAJDBXYCGN-VIFPVBQESA-N	LDCYZAJDBXYCGN	NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O	5-hydroxy-L-tryptophan	['5-hydroxy-L-tryptophan', 'L-5-Hydroxytryptophan', 'oxitriptan', '4350-09-8', '5-hydroxytryptophan', 'Levothym', 'Cincofarm', 'L-5-Htp', 'Pretonine', 'Oxyfan', 'Quietim', 'Levotinine', 'Serotonyl', 'Telesol', 'Triptene', '5-Hydroxytryptophan L-form', 'hydroxytryptophan', '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid', 'Tript-OH', '(S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid', 'Tryptophan, 5-hydroxy-', 'L-Tryptophan, 5-hydroxy-', 'Oxitriptan [INN]', 'Oxitriptano', 'Oxitriptanum', 'Tripten', '5-Hydroxyl-L-tryptophan', '(S)-5-Hydroxytryptophan', 'C1LJO185Q9', 'CCRIS 4418', 'CHEBI:17780', 'EINECS 224-411-1', 'MFCD00064341', 'Oxitriptanum [INN-Latin]', 'H-Trp(5-OH)-OH', 'Oxitriptano [INN-Spanish]', 'BRN 0088200', 'UNII-C1LJO185Q9', 'Ro 3-5940 HCl', 'DTXSID1025437', 'Oxitriptan (INN)', 'NCGC00091062-04', 'Oxitriptanum (INN-Latin)', 'L-2-Amino-3-(5-hydroxyindolyl)propionic acid', 'Oxitriptano (INN-Spanish)', 'OXITRIPTAN (MART.)', 'OXITRIPTAN [MART.]', 'Dl-oxitriptan', 'Tryptophan, 5-hydroxy-, L-', 'DTXCID005437', '5-hydroxy-L-tryptophane', '5-hydroxy tryptophan', '(S)-2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoic Acid (5-Hydroxytryptophan)', 'CAS-4350-09-8', '5-hydroxytryptophan, dl-', '5-Hydroxytryptophan L form', 'Tryptophan, 5-hydroxy-, dl', '5-22-14-00278 (Beilstein Handbook Reference)', 'Serotain', 'L-oxitriptan', 'Oxitriptan 1', '5-HTP Phenolic', 'Levothym (TN)', '5-Hydroxytryptophane', '5HTP', 'Lopac-H-9772', 'bmse000457', '5-HYDROXY-TRYPTOPHAN', 'OXITRIPTAN [WHO-DD]', 'Lopac0_000627', 'SCHEMBL43243', 'MLS002153452', '(2S)-2-amino-3-(5-hydroxyindol-3-yl)propanoic acid', 'CHEMBL350221', 'GTPL4671', '5-Hydroxy-L-tryptophan, powder', 'HYDROXYTRYPTOPHAN [INCI]', 'HYDROXYTRYPTOPHAN [VANDF]', 'N06AX01', 'HMS2231H15', 'HMS3261N16', 'HY-B1716', 'Tox21_111073', 'Tox21_201032', 'Tox21_500627', 'BDBM50403163', 's4769', 'AKOS004119863', 'Tox21_111073_1', 'CCG-204715', 'CS-W019879', 'DB02959', 'LP00627', 'SDCCGSBI-0050608.P002', '5-HYDROXY-L-TRYPTOPHAN [USP-RS]', '5-HYDROXYTRYPTOPHAN L-FORM [MI]', 'NCGC00015526-01', 'NCGC00091062-01', 'NCGC00091062-02', 'NCGC00091062-03', 'NCGC00091062-05', 'NCGC00091062-06', 'NCGC00091062-07', 'NCGC00091062-08', 'NCGC00091062-09', 'NCGC00091062-12', 'NCGC00258585-01', 'NCGC00261312-01', 'NCGC00601952-15', 'AC-24420', 'AS-12269', 'SMR001230815', 'TRYPTOPHAN IMPURITY D [EP IMPURITY]', 'AM20060629', 'EU-0100627', 'H0531', 'NS00002848', 'C00643', 'D07339', 'H 9772', 'L-5-Hydroxytryptophan (L-5-HTP; Oxitriptan)', 'EN300-1720935', 'A826297', 'Q238544', 'SR-01000075584', 'N-ACETYLTRYPTOPHAN IMPURITY D [EP IMPURITY]', 'Q-200544', 'SR-01000075584-1', 'S(+)-1-alpha-Amino-5-hydroxyindole-3-propionic acid', '2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoicacid', 'Z2044741046', '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoicacid', 'CDAD59D9-D915-46DD-8029-48C808976B7C', '5-Hydroxy-L-tryptophan, United States Pharmacopeia (USP) Reference Standard', '4PQ', '5-hydroxy-L-tryptophan', 'L-5-Hydroxytryptophan', '4350-09-8']	220.084792	-0.1176400000000004	both	mcedrug	pluskal_fda_drugs_5005_A22_id
JGMOKGBVKVMRFX-HQZYFCCVSA-N	JGMOKGBVKVMRFX	CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	dydrogesterone	['dydrogesterone', '152-62-5', 'Isopregnenone', 'Hydrogesterone', 'Duphaston', 'Hydrogestrone', 'Gynorest', 'Gestatron', 'Diphaston', 'Dufaston', 'Duvaron', 'Prodel', 'Retrone', 'Terolut', '10alpha-Isopregnenone', 'Didrogesterone', 'Dydrogesteronum', 'Retro-6-dehydroprogesterone', 'delta(6)-Retroprogesterone', 'Didrogesterone [DCIT]', '6-Dehydro-retro-progesterone', 'Dydrogesterona', 'delta(sup 6)-Retroprogesterone', 'Dydrogesteronum [INN-Latin]', 'Dydrogesterona [INN-Spanish]', '9beta,10alpha-Pregna-4,6-diene-3,20-dione', 'didrogesterona', 'Retroprogesterone, 6-dehydro-', 'NSC 92336', '6-Dehydro-9beta,10alpha-progesterone', 'CCRIS 9069', 'HSDB 3321', '6-Dehydroretroprogesterone', 'EINECS 205-806-8', 'UNII-90I02KLE8K', 'NSC-92336', '9-beta,10alpha-Pregna-4,6-diene-3,20-dione', '90I02KLE8K', '(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one', 'DTXSID1022974', '(9-beta,10-alpha)-Pregna-4,6-diene-3,20-dione', 'CHEBI:31527', 'Pregna-4,6-diene-3,20-dione, (9beta,10alpha)-', '(9beta,10alpha)-pregna-4,6-diene-3,20-dione', '9-beta,10-alpha-Pregna-4,6-diene-3,20-dione', 'MLS002153947', 'DTXCID702974', 'Dehydrogesterone', 'NSC92336', 'Pregna-4,6-diene-3,20-dione, (9-beta,10-alpha)-', 'Dydrogesterone [USAN:USP:INN:BAN:JAN]', 'Dydrogesteronum (INN-Latin)', 'Dydrogesterona (INN-Spanish)', 'DYDROGESTERONE (MART.)', 'DYDROGESTERONE [MART.]', 'DYDROGESTERONE (USP-RS)', 'DYDROGESTERONE [USP-RS]', 'Dehydroprogesterone', 'DYDROGESTERONE (EP MONOGRAPH)', 'DYDROGESTERONE [EP MONOGRAPH]', 'DYDROGESTERONE (USP MONOGRAPH)', 'DYDROGESTERONE [USP MONOGRAPH]', 'Duphaston (TN)', 'Gynorest (TN)', 'CAS-152-62-5', 'Dydrogesterone (USAN:USP:INN:BAN:JAN)', '6-Dehydro-9 beta-10 alpha-progesterone', 'MLS002695106', 'dibrogesterone', '6 Dehydro 9 beta 10 alpha progesterone', 'NCGC00016413-01', '10alpha-pregna-4,6-diene-3,20-dione', 'Dehydro-retroprogesterone', '6-Dehydro-9.beta.,10.alpha.-progesterone', 'Prestwick0_000671', 'Prestwick1_000671', 'Prestwick2_000671', 'Prestwick3_000671', 'DYDROGESTERONE [MI]', 'Pregna-4,6-diene-3,20-dione, (9b,10a)-', '.DELTA.6-Retroprogesterone', 'DYDROGESTERONE [INN]', 'DYDROGESTERONE [JAN]', 'SCHEMBL37703', 'BSPBio_000761', 'DYDROGESTERONE [HSDB]', 'DYDROGESTERONE [USAN]', 'SPBio_002682', 'BPBio1_000839', 'GTPL2878', 'DYDROGESTERONE [WHO-DD]', 'CHEMBL1200853', 'HY-B0257A', '9.beta.,6-diene-3,20-dione', 'G03DB01', 'Dydrogesterone (JP17/USP/INN)', 'JGMOKGBVKVMRFX-HQZYFCCVSA-N', 'HMS1570G03', 'HMS2097G03', 'HMS2230C10', 'HMS3714G03', '9-.beta.,6-diene-3,20-dione', 'AMY23414', 'BCP12878', 'DYDROGESTERONE [ORANGE BOOK]', 'Tox21_110429', 's4097', 'AKOS015895532', 'Tox21_110429_1', 'CCG-220671', 'DB00378', 'GS-6735', 'NCGC00179445-01', 'NCGC00179445-03', 'NCGC00179445-04', 'SMR001233286', 'AB00513884', 'NS00009687', '(9?,10?)-Pregna-4,6-diene-3,20-dione', 'D01217', 'H10151', 'Pregna-4,20-dione, (9.beta.,10.alpha.)-', 'AB00513884_04', 'EN300-19767791', 'SR-01000841256', 'Q4161380', 'SR-01000841256-2', 'W-108050', 'BRD-K68620903-001-03-1', 'BRD-K68620903-001-11-4', 'PREGNA-4,6-DIENE-3,20-DIONE, (9beta,10alpha)', 'Dydrogesterone; 9beta,10alpha-Pregna-4,6-diene-3,20-dione', 'PREGNA-4,6-DIENE-3,20-DIONE, (9.BETA.,10.ALPHA.)', '(1R,2S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one', '(1S,3aS,3bS,9aS,9bR,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-8,9,10,11,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'dydrogesterone', 'Dydrogesterone', '152-62-5']	312.20893	4.499500000000004	positive	mcedrug	pluskal_fda_drugs_5005_A22_id
PFOLLRNADZZWEX-FFGRCDKISA-N	PFOLLRNADZZWEX	CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C	CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C	bacampicillin	"['bacampicillin', '50972-17-3', 'Bacampicilline', 'Penglobe', 'bacampicillinum', 'Bacampicilina', 'CHEBI:2968', ""1'-Ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate"", '1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Bacampicillin (INN)', '8GM2J22278', 'BAPC', 'BACAMPICILLIN [INN]', '1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Bacampicillin [INN:BAN]', 'Bacampicilina [INN-Spanish]', 'Bacampicilline [INN-French]', 'Bacampicillinum [INN-Latin]', 'UNII-8GM2J22278', 'Penglobe (TN)', 'Prestwick0_000416', 'Prestwick1_000416', 'Prestwick2_000416', 'Prestwick3_000416', 'BACAMPICILLIN [MI]', 'Epitope ID:117129', 'C08122', 'CHEMBL1583', 'SCHEMBL33818', 'BACAMPICILLIN [VANDF]', 'BSPBio_000372', 'SPBio_002311', 'BACAMPICILLIN [WHO-DD]', 'BPBio1_000410', 'DTXSID2048030', 'GTPL12292', 'PFOLLRNADZZWEX-FFGRCDKISA-N', 'HY-B1149', 'AKOS030526153', 'CS-4753', 'DB01602', '6-((R)-2-Amino-2-phenylacetamido)penicillansaeure-(1-(ethoxycarbonyloxy)ethylester', 'NCGC00179582-01', '(2S,5R,6R)-6((R)-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ester with ethyl 1-hydroxyethylcarbonate', '1-Ethoxycarbonyloxyethyl (2S,5R,6R)-6((R)-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carboxylat', 'NS00009109', 'D07487', 'A828376', 'EN300-19766307', 'Q2878140', 'BRD-A41698174-003-03-9', '(2S,5R,6R)-1-(ethoxycarbonyloxy)ethyl 6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate', '1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;Bacampicillin', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, 1-((ETHOXYCARBONYL)OXY)ETHYL ESTER, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, 1-((ethoxycarbonyl)oxy)ethyl ester, (2S-(2alpha,5alpha,6beta(S*)))-', 'Bacampicillin (hydrochloride)', '37661-08-8', 'bacampicillin', 'Bacampicillin (hydrochloride)', '37661-08-8']"	465.156971	1.2410900000000014	positive	mcedrug	pluskal_fda_drugs_5005_A22_id
LHGVFZTZFXWLCP-UHFFFAOYSA-N	LHGVFZTZFXWLCP	COc1ccccc1O	COc1ccccc1O	guaiacol	['guaiacol', '2-Methoxyphenol', '90-05-1', 'o-Methoxyphenol', '2-Hydroxyanisole', 'Guaiastil', 'Pyroguaiac acid', 'o-Guaiacol', 'o-Hydroxyanisole', 'Pyrocatechol monomethyl ether', 'Phenol, 2-methoxy-', '1-Hydroxy-2-methoxybenzene', 'Anastil', 'Guaicol', 'Phenol, o-methoxy-', 'Methylcatechol', 'Guaicolina', 'Guajol', 'Guasol', 'O-Methyl catechol', 'Catechol monomethyl ether', 'Creodon', 'Guajakol', '8021-39-4', '2-Methoxy-Phenol', 'Methoxyphenol', 'Guajacol', 'Wood creosote', 'CREOSOTE, WOOD', 'FEMA No. 2532', 'Guaiacol (natural)', 'Pyrocatechol methyl ester', '(mu)-methoxyphenol', 'Guaiacol [JAN]', 'NSC 3815', 'Methylcatachol', 'CCRIS 2943', '9009-62-5', 'HSDB 4241', '2-methoxyl-4-vinylphenol', 'UNII-6JKA7MAH9C', 'o--methoxyphenol', '6JKA7MAH9C', '2-methoxy phenol', 'NSC-3815', 'EINECS 201-964-7', '2-Methoxyphenol-3,4,5,6-d4,OD', 'MFCD00002185', 'Guaiacol (JAN)', 'Creodon (TN)', 'CHEBI:28591', 'AI3-05615', 'Catechol mono methyl ether', '20189-11-1', '2-methoxyphenol (guaiacol)', '2-Methoxy-d3-phenol--d4', 'CHEMBL13766', 'DTXSID0023113', 'EC 201-964-7', 'Phenol, methoxy-', 'NCGC00090827-02', 'NCGC00090827-04', 'GUAIACOL (MART.)', 'GUAIACOL [MART.]', 'GUAIACOL (USP-RS)', 'GUAIACOL [USP-RS]', 'Guajakol [Czech]', 'DTXCID003113', 'GUAIACOL (EP MONOGRAPH)', 'GUAIACOL (USP IMPURITY)', 'GUAIACOL [EP MONOGRAPH]', 'GUAIACOL [USP IMPURITY]', 'ortho-Guaiacol', 'Catechol, Methyl', 'CAS-90-05-1', '2-Hydroxy-Anisole', 'GUAIFENESIN IMPURITY A (EP IMPURITY)', 'GUAIFENESIN IMPURITY A [EP IMPURITY]', 'Guaiacol [JAN:NF]', 'SR-01000838056', 'Guaiacol (2-Methoxyphenol)', 'guiacol', 'Creasote', 'methoxy phenol', '6-methoxyphenol', 'hydroxyl anisole', 'O-methylcatechol', 'o-Guiacol', 'orthomethoxyphenol', 'o-methoxy-Phenol', '2-Methyloxyphenol', 'ortho-methoxyphenol', 'Guaiacol,(S)', 'JZ3', '2-(methyloxy)phenol', 'O-HYDROXYANIOSOLE', 'GUAIACOL [FHFI]', 'GUAIACOL [HSDB]', 'GUAIACOL [MI]', 'GUAIACOL [VANDF]', 'O-METHOXY CATECHOL', 'DSSTox_CID_3113', 'bmse000436', 'bmse010027', 'GUAIACOL [WHO-DD]', 'Guaiacol, puriss., 99%', 'WLN: QR BO1', 'DSSTox_RID_77552', '3-methoxy-4-hydroxy benzene', 'DSSTox_GSID_24853', 'SCHEMBL21626', 'ghl.PD_Mitscher_leg0.900', 'guaiacol (liquid) extra pure', 'Guaiacol, oxidation indicator', 'FEMA No 2532', 'MLS001055375', 'NSC3815', 'Guaiacol, natural, >=99%, FG', 'HMS2089D18', 'HMS2233P04', 'HMS3372N11', 'HMS3715E11', 'Pharmakon1600-01506165', 'BCP27082', 'CS-D1347', 'HY-N1380', 'STR03604', 'Tox21_111031', 'Tox21_201136', 'Tox21_202990', 'Tox21_400004', 'BDBM50240369', 'NSC760376', 's3872', 'AKOS000118831', 'CCG-214035', 'DB11359', 'NSC-760376', 'PB43791', 'PS-3252', 'Guaiacol, SAJ first grade, >=98.0%', 'NCGC00090827-01', 'NCGC00090827-03', 'NCGC00090827-05', 'NCGC00090827-06', 'NCGC00090827-07', 'NCGC00258688-01', 'NCGC00260535-01', 'AC-34997', 'Guaiacol, Vetec(TM) reagent grade, 98%', 'SMR000059155', 'SY048708', 'CAS-8021-39-4', 'M0121', 'NS00010812', 'EN300-19498', 'C01502', 'D00117', 'F70227', '2-Methoxyphenol;o-Methoxyphenol;2-Hydroxyanisole', 'AB00876226-06', 'AB00876226_07', 'A843426', 'Q412403', 'Q-100002', 'SR-01000838056-2', 'SR-01000838056-3', 'F2173-0425', 'Guaiacol, European Pharmacopoeia (EP) Reference Standard', 'Z104474028', 'Guaiacol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H', 'Guaiacol, Pharmaceutical Secondary Standard; Certified Reference Material', 'guaiacol', 'Guaiacol', '90-05-1']	124.052429	0.4759799999999999	missing	mcedrug	pluskal_fda_drugs_5005_A22_id
JYJTVFIEFKZWCJ-UHFFFAOYSA-N	JYJTVFIEFKZWCJ	CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31	CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31	nadifloxacin	['nadifloxacin', '124858-35-1', 'jinofloxacin', 'OPC-7251', 'Acuatim', 'Nadixa', 'Nadifloxacine', 'Opc 7251', 'NDFX', 'CHEBI:31889', 'OPC7251', '6CL9Y5YZEQ', 'NSC-759622', 'DTXSID5046483', 'S-Nadifloxacin', 'MFCD00865081', '9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid', 'NCGC00164620-01', 'Nadifloxacino', 'Nadifloxacinum', '1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-', '7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid', '9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid', 'DTXCID3026483', 'Nadifloxacine [INN-French]', 'Nadifloxacinum [INN-Latin]', 'Nadifloxacino [INN-Spanish]', '1H,5H-Benzo(ij)quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-', '7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid', 'CCRIS 4066', 'CAS-124858-35-1', 'SR-05000001516', 'UNII-6CL9Y5YZEQ', 'Nadoxin', 'Nadifloxacin [INN:BAN:JAN]', 'Acuatim (TN)', 'Nadifloxacin (JAN/INN)', 'NADIFLOXACIN [MI]', 'NADIFLOXACIN [INN]', 'NADIFLOXACIN [JAN]', 'SCHEMBL36593', 'NADIFLOXACIN [MART.]', '1H,5H-Benzo(ij)quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-, (+-)-', 'MLS002154166', 'NADIFLOXACIN [WHO-DD]', 'CHEMBL363449', 'GTPL12919', 'JYJTVFIEFKZWCJ-UHFFFAOYSA-N', 'HMS2090D11', 'HMS2098O22', 'HMS2233D22', 'HMS3373H17', 'HMS3651J22', 'HMS3715O22', 'Pharmakon1600-01502312', 'BCP05205', 'HY-B0506', 'Tox21_112239', 'BDBM50475222', 'NSC759622', 's3105', 'AKOS015895271', 'Tox21_112239_1', 'AC-4283', 'BCP9000975', 'CCG-213817', 'DB12447', 'KS-1210', 'NSC 759622', 'SB17161', 'NCGC00164620-02', '(+-)-9-Fluoro-6,7-dihydro-8-(4-hydroxypiperidino)-5-methyl-1-oxo-1H,5H-benzo(ij)quinolizine-2-carboxylic acid', '9-Fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic Acid', 'SMR001233465', 'SY053145', 'SY343606', 'FT-0631118', 'N0931', 'NS00002824', 'SW199586-2', 'D01147', 'AB00918517-07', 'AB00918517_08', 'AB00918517_09', 'Q426605', 'J-005176', 'SR-05000001516-1', 'SR-05000001516-3', '(+/-)-9-FLUORO-6,7-DIHYDRO-8-(4-HYDROXYPIPERIDINO)-5-METHYL-1-OXO-1H,5H-BENZO(IJ)QUINOLIZINE-2-CARBOXYLIC ACID', '(S)-9-Fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidyl)-5-methyl-1-oxo-1H,5H-benzo[i,j]quinolizine-2-carboxylic Acid', '1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-, (+/-)-', '8-(4-hydroxy-1-piperidyl)-9-fluoro-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid', '9-Fluoro-6,7-dihydro-8-(4-hydroxypiperidino)-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid', '9-Fluoro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic Acid', '9-Fluoro-8-(4-hydroxy-1-piperidyl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic Acid', '9-fluoro-8-(4-hydroxy-1-piperidyl)-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid', '9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylicacid', 'nadifloxacin', 'Nadifloxacin', '124858-35-1']	360.148535	2.28854	both	mcedrug	pluskal_fda_drugs_5005_A22_id
BTFMCMVEUCGQDX-UHFFFAOYSA-N	BTFMCMVEUCGQDX	CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1	CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1	PIPERACETAZINE	['PIPERACETAZINE', 'Quide', '3819-00-9', 'Psymod', 'Piperacetazinum', 'Piperacetazina', 'Piperazetazina', 'PC-1421', 'Piperacetazina [INN-Spanish]', 'SC 9794', 'EINECS 223-312-0', 'UNII-KL6248WNW4', 'Piperacetazinum [INN-Latin]', 'NSC-760067', '1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone', 'KL6248WNW4', 'DTXSID7023481', '10-(3-(4-(2-Hydroxyethyl)piperidino)propyl)phenothiazin-2-yl methyl ketone', 'Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperidinyl)propyl)-10H-phenothiazin-2-yl)-', 'DTXCID903481', 'Piperacetazine [USAN:USP:INN]', '2-Acetyl-10-(3-(4-(beta-hydroxyethyl)piperidino)propyl)phenothiazine', 'Ketone, 10-(3-(4-(2-hydroxyethyl)piperidino)propyl)phenothiazin-2-yl methyl', '1-(10-(3-(4-(2-Hydroxyethyl)-1-piperidinyl)propyl)-10H-phenothiazin-2-yl)ethanone', 'NSC 760067', 'NCGC00016642-01', 'CAS-3819-00-9', 'Piperacetazinum (INN-Latin)', 'Piperacetazina (INN-Spanish)', 'PIPERACETAZINE (MART.)', 'PIPERACETAZINE [MART.]', 'Piperacetazine (USAN:USP:INN)', 'Piperazetazina [DCIT]', '10-[3-[4-(2-hydroxyethyl)piperidino]propyl]phenothiazin-2-yl methyl ketone', 'Ethanone, 1-[10-[3-[4-(2-hydroxyethyl)-1-piperidinyl]propyl]-10H-phenothiazin-2-yl]-', '1-(10-{3-[4-(2-hydroxyethyl)-1-piperidinyl]propyl}-10H-phenothiazin-2-yl)ethanone', 'Quide (TN)', 'Prestwick0_001048', 'Prestwick1_001048', 'Prestwick2_001048', 'Prestwick3_001048', 'PIPERACETAZINE [MI]', 'CHEMBL1584', 'Piperacetazine (USAN/INN)', 'PIPERACETAZINE [INN]', 'BSPBio_000976', 'PIPERACETAZINE [USAN]', 'MLS002154124', 'PIPERACETAZINE [VANDF]', 'SCHEMBL148569', 'SPBio_002908', 'PIPERACETAZINE(250MG)', 'BPBio1_001074', 'PIPERACETAZINE [WHO-DD]', 'CHEBI:92293', 'HMS1571A18', 'HMS2098A18', 'HMS2230G17', 'HMS3369H17', 'HMS3715A18', 'Pharmakon1600-01503874', 'PIPERACETAZINE [GREEN BOOK]', 'HY-B1152', 'PIPERACETAZINE [ORANGE BOOK]', 'Tox21_110540', 'NSC760067', 'AKOS030526141', 'Tox21_110540_1', 'CCG-213229', 'CS-4756', 'NCGC00016642-02', 'NCGC00016642-04', 'NCGC00179353-01', 'AS-56571', 'SMR001233431', 'AB00514021', 'NS00030354', 'D02679', 'D85498', 'EN300-221562', 'AB00514021_06', 'SR-01000841199', 'Q3905512', 'SR-01000841199-2', 'Z2065671295', '2-Acetyl-10-(3-(4-(.beta.-hydroxyethyl)piperidino)propyl)phenothiazine', '1-(10-(3-[4-(2-Hydroxyethyl)-1-piperidinyl]propyl)-10H-phenothiazin-2-yl)ethanone #', '1-(10-{3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone', '1-[10-[3-[4-(2-hydroxyethyl)-1-piperidinyl]propyl]-2-phenothiazinyl]ethanone', '1-(10-{3-[4-(2-HYDROXYETHYL)PIPERIDIN-1-YL]PROPYL}-10H-PHENOTHIAZIN-2-YL)ETHAN-1-ONE', 'PIPERACETAZINE', 'Piperacetazine', '3819-00-9']	410.202799	3.9444500000000033	positive	mcedrug	pluskal_fda_drugs_5005_A22_id
KEECCEWTUVWFCV-UHFFFAOYSA-N	KEECCEWTUVWFCV	CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1	CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1	N-Acetylprocainamide	"['N-Acetylprocainamide', 'Acecainide', '32795-44-1', 'NAPA', 'Acekainid', 'Acecainida', 'Acecainidum', 'N-Acetyloprokainamid', 'Acetylprocainamide', 'Acecainide [INN]', ""4'-((2-(Diethylamino)ethyl)carbamoyl)acetanilide"", 'N-Acetylprocaine amide', 'Acecainide;NAPA', 'Benzamide, 4-(acetylamino)-N-(2-(diethylamino)ethyl)-', '4-acetamido-N-[2-(diethylamino)ethyl]benzamide', 'N-acetylnovocainamide', 'n-acetyl-procainamide', 'CHEBI:60728', 'Acetylprocainamide, n-', 'N-[2-(diethylamino)ethyl]-4-acetamidobenzamide', 'CHEMBL1097', 'MLS000069490', '910Q707V6F', ""ACETANILIDE, 4'-((2-(DIETHYLAMINO)ETHYL)CARBAMOYL)-"", 'SMR000059070', 'Acekainid [Polish]', 'Acecainidum [INN-Latin]', 'Acecainida [INN-Spanish]', 'N-Acetyloprokainamid [Polish]', '4-Acetamido-N-(2-(diethylamino)ethyl)benzamide', 'BRN 2868559', 'UNII-910Q707V6F', 'Procainamide-N-acetyl', 'N-Acetyl Procainamide', 'ACECAINIDE [MI]', 'Opera_ID_1541', 'Spectrum3_001843', 'Lopac-A-5909', 'Epitope ID:140121', 'ACECAINIDE [WHO-DD]', 'Lopac0_000009', 'BSPBio_003226', 'MLS001146871', 'SCHEMBL156943', 'N-Acetylprocainamide, >=99%', 'DTXSID6048414', 'KBio3_002726', 'HMS2232G18', 'HMS3372E09', 'BCP26213', 'HY-B1109', 'BDBM50151860', 'AKOS016614968', 'N-ACETYL PROCAINAMIDE(<30%)', 'CCG-204105', 'CS-4707', 'SDCCGSBI-0049998.P003', 'NCGC00015072-01', 'NCGC00015072-02', 'NCGC00015072-03', 'NCGC00015072-04', 'NCGC00015072-05', 'NCGC00015072-06', 'NCGC00015072-07', 'NCGC00015072-13', 'NCGC00023226-03', 'NCGC00023226-04', 'AS-57414', 'SBI-0049998.P002', '1ST174444', 'N-Acetylprocainamide 1.0 mg/ml in Methanol', 'FT-0639052', 'NS00008609', 'F85241', 'AB00384286_20', 'EN300-6492978', '4-Acetylamino-N-(2-diethylamino-ethyl)-benzamide', 'A905428', 'J-018880', 'Q4726688', '4-(Acetylamino)-N-[2-(diethylamino)ethyl]benzamide #', 'BRD-K07753030-003-01-0', 'BRD-K07753030-003-11-9', 'Z26393212', 'N-(4-{[2-(diethylamino)ethyl]carbamoyl}phenyl)ethanimidic acid', 'N-Acetylprocainamide', 'N-Acetylprocainamide', '32795-44-1']"	277.179027	1.2812799999999998	both	mcedrug	pluskal_fda_drugs_5005_A22_id
IUVCFHHAEHNCFT-INIZCTEOSA-N	IUVCFHHAEHNCFT	CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1	CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1	Umbralisib	['Umbralisib', '1532533-67-7', 'TGR-1202', 'rp-5264', 'TGR1202', 'TGR-1202 free base', 'RP5264', 'Umbralisib [USAN]', '(S)-2-(1-(4-amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one', 'TGR-1202 base', '38073MQB2A', 'TGR 1202', 'UNII-38073MQB2A', 'RP 5264', 'TGR 1202 [WHO-DD]', '2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one', '2-((1S)-1-(4-Amino-3-(3-fluoro-4-(1-methylethoxy)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-1-benzopyran-4-one', 'example A1 (US2014011819)', 'example A1 [US2014011819]', '4H-1-BENZOPYRAN-4-ONE, 2-((1S)-1-(4-AMINO-3-(3-FLUORO-4-(1-METHYLETHOXY)PHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)ETHYL)-6-FLUORO-3-(3-FLUOROPHENYL)-', 'umbralisibum', 'UMBRALISIB [INN]', 'Umbralisib (USAN/INN)', 'UMBRALISIB [WHO-DD]', 'GTPL8916', 'CHEMBL3948730', 'SCHEMBL15557416', 'IUVCFHHAEHNCFT-INIZCTEOSA-N', 'BDBM184556', 'DTXSID601337137', 'BCP24686', 'EX-A1645', 'MFCD28386165', 'NSC793696', 'NSC800405', 's8194', 'AKOS025396183', 'CCG-270101', 'CS-5243', 'DB14989', 'NSC-793696', 'NSC-800405', 'AC-33183', 'AS-52257', 'HY-12279', 'US9150579, B1', 'D11322', 'P14656', 'A901657', 'Q27088612', '(S)-2-(1-(4-amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one;RP-5264', 'TGR-1202 hydrochloride', '1532533-78-0', 'RP5264 hydrochloride', 'Umbralisib (hydrochloride)', 'Umbralisib hydrochloride', 'TGR-1202 hydrochloride(Umbralisib)', '2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;hydrochloride', 'SCHEMBL15555923', 'HY-12279C', 'AKOS030526577', 'CS-5244', 'MS-30681', 'F85318', 'A927090', 'Umbralisib', 'Umbralisib (hydrochloride)', '1532533-78-0']	571.183124	5.047980000000004	both	mcedrug	pluskal_fda_drugs_5005_B3_id
DFBIRQPKNDILPW-CIVMWXNOSA-N	DFBIRQPKNDILPW	CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O	CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O	triptolide	"['triptolide', '38748-32-2', 'Triptolid', 'NSC 163062', 'PG490', 'NSC-163062', '19ALD1S53J', 'CHEBI:9747', 'CHEMBL463763', 'MFCD00210565', 'PG-490', '(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one', '(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one', ""(5bS,6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-8-Hydroxy-8a-isopropyl-10b-methyl-1,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5;2'',3'':6,7;2''',3''':8a,9]phenanthro[1,2-c]furan-3(2H)-one"", ""(6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-8-hydroxy-8a-isopropyl-10b-methyl-1,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5;2'',3'':6,7;2''',3''':8a,9]phenanthro[1,2-c]furan-3(2H)-one."", 'SMR000466307', 'UNII-19ALD1S53J', 'Triptolide, 1', '(3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-8B-METHYL-6A-(1-METHYLETHYL)TRISOXIRENO(4B,5:6,7:8A,9)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE', '(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-3b,4,4a,6,6a,7a,7b,8b,9,10-Decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one', 'Trisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-', 'PG 490', 'CPD000466307', 'TRIPTOLIDE [MI]', 'TRIPTOLIDE [WHO-DD]', 'BSPBio_001595', 'KBioGR_000315', 'KBioSS_000315', 'MLS000759410', 'MLS001424107', 'MLS006010844', 'SCHEMBL413634', 'DTXSID5041144', 'EX-A7744A', 'KBio2_000315', 'KBio2_002883', 'KBio2_005451', 'KBio3_000629', 'KBio3_000630', 'DFBIRQPKNDILPW-CIVMWXNOSA-N', 'Bio2_000315', 'Bio2_000795', 'HMS1361P17', 'HMS1791P17', 'HMS1989P17', 'HMS2051N13', 'HMS3402P17', '144539-79-7', 'BDBM50241049', 'NSC163062', 'NSC839303', 's3604', 'AKOS022168197', 'AM84923', 'CCG-100957', 'CS-0286', 'DB12025', 'NC00207', 'NSC-839303', 'IDI1_034065', 'NCGC00163411-01', 'NCGC00163411-02', 'NCGC00163411-03', 'NCGC00163411-07', '1ST40281', 'BP-25386', 'BS-16697', 'HY-32735', 'NCI60_001223', 'Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-', 'NS00018025', 'T2899', 'C09204', 'AB00639938-06', 'AB00639938-08', 'Q906351', 'Q-100450', 'BRD-K39484304-001-02-5', 'BRD-K39484304-001-06-6', 'BRD-K39484304-001-16-5', 'Triptolide, Tripterygium wilfordii - CAS 38748-32-2', '(1S,2S,4S,5S,7R,8R,9S,11S)-8-Hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one', '(3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-6A-ISOPROPYL-8B-METHYLTRISOXIRENO(6,7:8A,9:4B,5)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE', ""(5bS,6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-8-hydroxy-8a-isopropyl-10b-methyl-2,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5;2'',3'':6,7;2''',3''':8a,9]phenanthro[1,2-c]furan-3(1H)-one"", 'Trisoxireno[4b,7:8a,9]phenanthro[1,2-c]furan-(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, [3bR-(3b.alpha.,4a.alpha.,5aS*,6.beta.,6a.beta.,7a.beta.,7b.alpha.,8aS*,8b.beta.)]-', 'Trisoxireno[4b,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, [3bR-(3b.alpha.,4a.alpha.,5aS*,6.beta.,6a.beta.,7a.beta.,7b.alpha.,8aS*,8b.beta.)]-', 'triptolide', 'Triptolide', '38748-32-2']"	360.157288	1.1030999999999995	missing	mcedrug	pluskal_fda_drugs_5005_B3_id
KRMDCWKBEZIMAB-UHFFFAOYSA-N	KRMDCWKBEZIMAB	CN(C)CCC=C1c2ccccc2CCc2ccccc12	CN(C)CCC=C1c2ccccc2CCc2ccccc12	amitriptyline	"['amitriptyline', '50-48-6', 'Amitriptylin', 'Damitriptyline', 'Triptanol', 'Flavyl', 'Seroten', 'Proheptadiene', 'Elavil', 'Lantron', 'Triptisol', 'Tryptanol', 'Adepress', 'Adepril', 'Damilen', 'Amitryptiline', 'Triptilin', 'Redomex', 'Amitriprolidine', 'Laroxyl', 'Amytriptylin', 'Amitriptilina', 'Amitriptylinum', 'Amitryptyline', 'Damilan', 'Laroxil', 'Ro 4-1575', 'MK 230', 'Sarotex', 'Amitriptylinum [INN-Latin]', 'Amitriptilina [INN-Spanish]', '5-(3-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene', '3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine', 'CCRIS 9174', 'HSDB 3007', '10,11-Dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene', '3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine', 'N 750', 'EINECS 200-041-6', 'BRN 2217885', 'CHEBI:2666', 'Amitriptyline (INN)', 'UNII-1806D8D52K', ""5-(3'-Dimethylaminopropylidene)-dibenzo-(a,d)(1,4)-cycloheptadiene"", '3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-yliden)-N,N-dimethylpropylamin', '5H-Dibenzo(a,d)cycloheptene-delta5,gamma-propylamine, 10,11-dihydro-N,N-dimethyl-', 'CHEMBL629', '1806D8D52K', '5-(gamma-Dimethylaminopropylidine)-5H-dibenzo(a,d)(1,4)cycloheptadiene', '5-(3-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene', '5-(gamma-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-delta(sup 5),gamma-propylamine', 'DTXSID7022594', 'EC 200-041-6', '5-(gamma-Dimethylaminopropylidene)-5H-Dibenzo[a,d][1,4]cycloheptadiene', 'Limbitrol', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-delta(5),gamma-propylamine', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-', 'Amytriptiline', 'Elanil', 'Amitriptylin [German]', '5-(gamma-Dimethylaminopropylidene)-5H-dibenzo(a,d)(1,4)cycloheptadiene', 'Amitriptilina [Italian]', 'AMITRIPTYLINE [INN]', 'Amitriptylinum (INN-Latin)', '3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine', '5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-N,N-dimethyl-', 'Amitriptilina (INN-Spanish)', 'Amitriptyline [INN:BAN]', 'AMITRIPTYLINE (MART.)', 'AMITRIPTYLINE [MART.]', 'AMITRIPTYLINE (USP IMPURITY)', 'AMITRIPTYLINE [USP IMPURITY]', ""5-(3'-Dimethylaminopropylidene)-dibenzo-[a,d][1,4]-cycloheptadiene"", '10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d]cycloheptene', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-delta5,gamma-propylamine', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine', '5H-Dibenzo[a,d]cycloheptene-.delta.5,.gamma.-propylamine, 10,11-dihydro-N,N-dimethyl-', 'Laroxyl (TN)', 'NCGC00015095-09', 'CAS-549-18-8', 'Elani', '3-(10,11-dihydro-5H-dibenzo(a,d)(7)annulen-5-ylidene)-N,N-dimethylpropan-1-amine', '3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine', 'Domical (Salt/Mix)', 'Laroxyl (Salt/Mix)', 'Lentizol (Salt/Mix)', 'Vanatrip (Salt/Mix)', 'Triptizol (Salt/Mix)', 'Amitriptylinum (Latin)', 'Spectrum_000044', 'Prestwick0_000074', 'Prestwick1_000074', 'Prestwick2_000074', 'Prestwick3_000074', 'Spectrum2_000101', 'Spectrum3_000298', 'Spectrum4_000146', 'Spectrum5_000806', 'Lopac-A-8404', 'AMITRIPTYLINE [MI]', 'SCHEMBL7824', 'Lopac0_000112', 'Oprea1_479304', 'AMITRIPTYLINE [VANDF]', 'BSPBio_000287', 'BSPBio_001836', 'GTPL200', 'KBioGR_000592', 'KBioGR_002261', 'KBioSS_000424', 'KBioSS_002262', 'BIDD:GT0115', 'DivK1c_000766', 'SPBio_000082', 'SPBio_002208', 'AMITRIPTYLINE [WHO-DD]', 'BPBio1_000317', 'DTXCID502594', 'KBio1_000766', 'KBio2_000424', 'KBio2_002261', 'KBio2_002992', 'KBio2_004829', 'KBio2_005560', 'KBio2_007397', 'KBio3_001336', 'KBio3_002741', 'N06AA09', 'cMAP_000001', 'NINDS_000766', '5-(3-dimethylaminopropylidene)dibenzo[a,d][1,4]-cycloheptadiene', 'BCP09083', 'HY-B0527', 'PS01 - Amitriptyline/Nortriptyline', 'BDBM50020712', 'MK-230', 'PDSP1_001564', 'PDSP2_001548', 's5947', '5-(3-Dimethylaminopropylidene)-5H-dibenzo[a,d]-10,11-dihydrocycloheptene', '5-(gamma-Dimethylaminopropylidene)-5H-dibenzo[a,d]10,11-dihydrocycloheptene', 'AKOS000512694', 'CCG-204207', 'DB00321', 'SDCCGSBI-0050100.P005', '3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine', 'IDI1_000766', 'MRF-0000533', 'NCGC00015095-01', 'NCGC00015095-02', 'NCGC00015095-03', 'NCGC00015095-04', 'NCGC00015095-05', 'NCGC00015095-06', 'NCGC00015095-07', 'NCGC00015095-08', 'NCGC00015095-10', 'NCGC00015095-11', 'NCGC00015095-12', 'NCGC00015095-14', 'NCGC00015095-26', 'NCGC00024433-04', 'NCGC00183047-01', 'dimethyl({3-[(2Z)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine', 'N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine', 'SBI-0050100.P004', '3B - Known Drug Blood Quantification Sample', 'AB00514631', 'AmitriptylineMK-230, N-750, Ro41575', 'BB 0305430', 'CS-0009498', 'FT-0653242', 'NS00000032', 'C06824', 'D07448', 'Q58397', 'AB00053417-12', 'AB00053417_13', 'AB00053417_14', 'L001041', 'W-109252', 'BRD-K53737926-003-05-4', 'BRD-K53737926-003-14-6', '5-(3-Dimethylpropylidene)dibenzo(a,d)(1,4)cycloheptadiene', 'NORTRIPTYLINE HYDROCHLORIDE IMPURITY F [EP IMPURITY]', '5-(.gamma.-Dimethylaminopropylidene)-5H-Dibenzo[a,d][1,4]cycloheptadiene', '5-(.gamma.-Dimethylaminopropylidine)-5H-dibenzo(a,d)(1,4)cycloheptadiene', '5-(3-Dimethylaminopropylidene)-10,11-dihyro-5h-dibenzo(a,d)cycloheptene', '10,11-Dihydro-5-(.gamma.-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene', '10,11-dihydro-N,N-dimethl-5H-dibenzo[a,d]cycloheptene-(delta(5, gamma))-propylamine', '10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-.DELTA.5,.gamma.-propylamine', '3-(5,6-dihydrodibenzo[[?],[?]][7]annulen-11-ylidene)-N,N-dimethyl-propan-1-amine', '5-(.gamma.-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene', '5-(.gamma.-Dimethylaminopropylidene)-5H-dibenzo(a,d)-10,11-dihydrocycloheptene', '5H-Dibenzo(a,d)cyclopheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-n,n-dimethyl-', 'N-[3-(10,11-DIHYDRO-5H-DIBENZO[A,D]CYCLOHEPTEN-5-YLIDEN)PROPYL]-N,N-DIMETHYLAMINE', '3-(10,11-Dihydro-5H-dibenzo-[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine, hydrochloride', '5H-Dibenzo(a,d)cycloheptene-.delta.(sup 5),.gamma.-propylamine, 10,11-dihydro-N,N-dimethyl-', '5H-Dibenzo[a,d]cycloheptene-Delta5,gamma-propylamine, 10,11-dihydro-N,N-dimethyl- (6CI,8CI) 5-(gamma-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo[a,d]cycloheptene', 'dimethyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine', 'Amitriptyline (hydrochloride)', '549-18-8', 'amitriptyline', 'Amitriptyline (hydrochloride)', '549-18-8']"	277.18305	3.949760000000003	positive	mcedrug	pluskal_fda_drugs_5005_B3_id
MVFGUOIZUNYYSO-UHFFFAOYSA-N	MVFGUOIZUNYYSO	CCCNC(C)C(=O)Nc1ccccc1C	CCCNC(C)C(=O)Nc1ccccc1C	prilocaine	['prilocaine', '721-50-6', 'Propitocaine', 'Citanest', 'prilocaine base', 'Prilocainum', 'Astra 1515', 'N-(2-Methylphenyl)-2-(propylamino)propanamide', 'Prilocaina', 'o-Methyl-2-propylaminopropionanilide', 'Propanamide, N-(2-methylphenyl)-2-(propylamino)-', '2-(Propylamino)-o-propionotoluidide', 'o-Propionotoluidide, 2-(propylamino)-', 'Astra 1512', 'o-Methyl-alpha-propylaminopropionanilide', '2-Methyl-alpha-propylaminopropionanilide', 'alpha-n-Propylamino-2-methylpropionanilide', 'NSC 40027', 'Prilocainum [INN-Latin]', 'Prilocaina [INN-Spanish]', '(+/-)-Prilocaine', 'Prilotekal', 'CHEBI:8404', 'HSDB 3386', 'o-Propionotoluidide, 2-propylamino-', 'EINECS 211-957-0', 'NSC-40027', 'BRN 2108498', 'Propitocaine (JAN)', 'ASTRA-1512', 'ASTRA-1515', 'UNII-046O35D44R', '2-Methyl-.alpha.-propylaminopropionanilide', '046O35D44R', 'L 67', 'N-(2-methylphenyl)-N(2)-propylalaninamide', 'DL-(+/-)-PRILOCAINE', 'EMLA COMPONENT PRILOCAINE', 'DTXSID7031955', 'ORAQIX COMPONENT PRILOCAINE', 'Prilocaine [USAN:USP:INN:BAN]', 'FORTACIN COMPONENT PRILOCAINE', 'NSC40027', 'PRILOCAINE COMPONENT OF EMLA', 'o-Propionotuluidide, 2-propylamino-', 'PRILOCAINE COMPONENT OF ORAQIX', 'PRILOCAINE COMPONENT OF FORTACIN', 'Prilocaine [USAN]', 'Prilocainum (INN-Latin)', 'Prilocaina (INN-Spanish)', 'PROPITOCAINE [JAN]', 'PRILOCAINE (MART.)', 'PRILOCAINE [MART.]', 'PRILOCAINE (USP-RS)', 'PRILOCAINE [USP-RS]', 'L-67', '(+/-)-N-(2-PROPYLAMINOPROPIONYL)-2-TOLUIDINE', 'N-(2,6-DIMETHYLPHENYL)-2-(PROPYLAMINO)PROPANAMIDE', 'PRILOCAINE (EP MONOGRAPH)', 'PRILOCAINE [EP MONOGRAPH]', 'PRILOCAINE (USP MONOGRAPH)', 'PRILOCAINE [USP MONOGRAPH]', 'Prilocaine (USAN:USP:INN:BAN)', '2-(Propylamino)-N-(o-tolyl)propanamide', 'Prilocaine (USP/INN)', 'Prilocain', 'N-(2-methylphenyl)-N2-propylalaninamide', 'Spectrum_001649', 'PRILOCAINE [MI]', 'PRILOCAINE [INN]', 'Prestwick0_000199', 'Prestwick1_000199', 'Prestwick2_000199', 'Prestwick3_000199', 'Spectrum2_001549', 'Spectrum3_001052', 'Spectrum4_001192', 'Spectrum5_001175', '(.+/-.)-Prilocaine', 'PRILOCAINE [HSDB]', 'PRILOCAINE [VANDF]', 'CHEMBL1194', 'PRILOCAINE [WHO-DD]', 'Lopac0_001005', 'SCHEMBL25467', 'BSPBio_000157', 'BSPBio_002604', 'KBioGR_001883', 'KBioSS_002129', 'DivK1c_000846', 'SPBio_001398', 'SPBio_002078', 'BPBio1_000173', 'GTPL7276', 'DTXCID5011955', 'PRILOCAINE [ORANGE BOOK]', 'KBio1_000846', 'KBio2_002129', 'KBio2_004697', 'KBio2_007265', 'KBio3_001824', 'N01BB04', 'NINDS_000846', 'HMS3604H09', 'HMS3651M13', 'HMS3884A04', 'HY-B0137', 'BDBM50225477', 'MFCD00048681', 's1619', '2-(propylamino)-N-o-tolylpropanamide', 'AKOS015889404', 'AC-2100', 'CCG-205085', 'CS-1929', 'DB00750', 'SDCCGSBI-0050978.P004', 'IDI1_000846', 'NCGC00015860-02', 'NCGC00015860-03', 'NCGC00015860-15', 'NCGC00162312-01', 'AS-14851', 'o-Methyl-.alpha.-propylaminopropionanilide', 'SBI-0050978.P003', 'AB00053665', 'NS00000546', 'SW196783-3', '.alpha.-n-Propyl-amino-2-methylpropionanilide', 'C07531', 'D00553', 'EN300-188120', 'AB00053665-12', 'AB00053665_13', 'AB00053665_14', 'A837435', 'N-(2-Methylphenyl)-2-(propylamino)propanamide #', 'Q413598', 'N-(2-methylphenyl)-2-(propylamino)propanimidic acid', 'Propranamide, N-(2-methylphenyl)-2-(propylamino)-', 'Q-100809', '(RS)-N-(2-Methylphenyl)-2-(propylamino)propanamide', 'BRD-A53952395-003-05-3', 'BRD-A53952395-003-15-2', 'Z44530398', 'prilocaine', 'Prilocaine', '721-50-6']	220.157563	1.8863	positive	mcedrug	pluskal_fda_drugs_5005_B3_id
RAPZEAPATHNIPO-UHFFFAOYSA-N	RAPZEAPATHNIPO	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1	risperidone	['risperidone', '106266-06-2', 'Risperdal', 'Risperidal', 'Rispolept', 'Risperin', 'Rispolin', 'Sequinan', 'Risperdal Consta', 'Risperidal M-Tab', 'Risperidona', 'Risperidonum', 'Apexidone', 'Risperdal M-Tab', 'Spiron', 'Risperidonum [Latin]', 'R 64 766', 'Belivon', 'C23H27FN4O2', 'Perseris', 'Psychodal', 'Zophrenal', 'UNII-L6UH7ZF8HC', 'R 64766', 'R-64766', 'L6UH7ZF8HC', 'R 64,766', 'NSC-759895', 'BRN 4891881', 'RYKINDO', 'UZEDY', 'CHEBI:8871', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', 'DTXSID8045193', 'R-64-766', 'Risperidone impurity K', 'HSDB 7580', 'N05AX08', 'RCN3028', 'RCN-3028', 'CHEMBL85', 'MFCD00274576', '3-(2-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', 'R-64,766', 'LY-03004', 'DTXCID6025193', 'Risperidona [Spanish]', 'Risperidone [USAN:USP:INN:BAN]', '106266-06-2 (free base)', 'Risperidonum (Latin)', 'NSC 759895', 'NCGC00015883-05', 'CAS-106266-06-2', 'RISPERIDONE (MART.)', 'RISPERIDONE [MART.]', 'RISPERIDONE (USP-RS)', 'RISPERIDONE [USP-RS]', '3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-4h-pyrido(1,2-a)pyrimidin-4-one', '3-{2-[4-(6-FLUORO-BENZO[D]ISOXAZOL-3-YL)-PIPERIDIN-1-YL]-ETHYL}-2-METHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]PYRIMIDIN-4-ONE', '4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-', 'RISPERIDONE (EP IMPURITY)', 'RISPERIDONE [EP IMPURITY]', 'RISPERIDONE (EP MONOGRAPH)', 'RISPERIDONE (USP IMPURITY)', 'RISPERIDONE [EP MONOGRAPH]', 'RISPERIDONE [USP IMPURITY]', 'RISPERIDONE (USP MONOGRAPH)', 'RISPERIDONE [USP MONOGRAPH]', 'Risperidone (USAN:USP:INN:BAN)', 'Risperdal (TN)', '3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino]ethyl}-6,7,8,9-tetrahydro-2-methylpyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-', 'SMR000466323', 'SR-01000075399', 'Relday', 'Rispen', 'Okedi', 'Risperidone-ISM', 'Risperidone???', 'Risperidone M-tab', '3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl}-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', 'Risperidone; 4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl- (9CI); 1,2-Benzisoxazole, 4H-pyrido[1,2-a]pyrimidin-4-one deriv.; R 64766; Risperdal; Spiron', 'Risperidone- Bio-X', '3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)ethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one', 'KS-1106', 'PERSERIS KIT', 'Risperidone (Risperdal)', 'Lopac-R-118', 'RISPERIDONE [MI]', 'Prestwick0_001029', 'Prestwick1_001029', 'RISPERIDONE [INN]', 'RISPERIDONE [JAN]', 'R-118', 'RISPERIDONE [HSDB]', 'RISPERIDONE [USAN]', 'GTPL96', 'RISPERIDONE [VANDF]', 'Risperidone(R 64 766)', 'SCHEMBL27911', 'RISPERIDONE [WHO-DD]', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', 'MLS000759429', 'MLS001165758', 'MLS001424081', 'US8802672, Risperidone', 'BIDD:GT0262', 'R 62 766', 'SPBio_003078', 'Risperidone (JP17/USP/INN)', 'Risperidone, 1mg/ml in Methanol', 'RISPERIDONE [ORANGE BOOK]', 'HMS1571M19', 'HMS2051H07', 'HMS2089C22', 'HMS2098M19', 'HMS2233O11', 'HMS3373M18', 'HMS3393H07', 'HMS3657G13', 'HMS3715M19', 'HMS3887G15', 'Pharmakon1600-01506038', 'Rykindoextended-release microspheres', 'BCP08161', 'Risperidone 1.0 mg/ml in Methanol', 'Tox21_110253', 'BDBM50001885', 'CP-018', 'HB1740', 'NSC759895', 'NSC786035', 'NSC801188', 's1615', 'AKOS005577302', 'Tox21_110253_1', 'AC-1306', 'CCG-100930', 'CS-1619', 'DB00734', 'LY03004', 'NC00180', 'NSC-786035', 'NSC-801188', 'PB26023', 'Risperidone, >=98% (HPLC), powder', 'NCGC00015883-01', 'NCGC00015883-02', 'NCGC00015883-03', 'NCGC00015883-04', 'NCGC00015883-06', 'NCGC00015883-07', 'NCGC00015883-08', 'NCGC00015883-11', 'NCGC00094352-01', 'NCGC00094352-02', 'NCGC00094352-03', 'NCGC00179257-01', '1026102-43-1', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperi-dino]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]-pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 6,7,8,9-tetrahydro-3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-2-methyl-', 'BR164349', 'HY-11018', 'AB00514010', 'EU-0101074', 'FT-0631037', 'FT-0674432', 'NS00000033', 'R0087', 'SW197348-4', 'D00426', 'EN300-117259', 'AB00514010-09', 'AB00514010-11', 'AB00514010-12', 'AB00514010_13', 'AB00514010_14', 'A801409', 'L000510', 'Q412443', 'J-001555', 'SR-01000075399-2', 'SR-01000075399-8', 'BRD-K53857191-001-04-5', 'BRD-K53857191-001-10-2', 'Z1501480428', 'Risperidone, British Pharmacopoeia (BP) Reference Standard', 'Risperidone, European Pharmacopoeia (EP) Reference Standard', 'Risperidone, United States Pharmacopeia (USP) Reference Standard', 'Risperidone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Risperidone for system suitability, European Pharmacopoeia (EP) Reference Standard', '(risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one', '2-(2-(4-(benzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-7,8,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrimidin-4(6H)-one', '2-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-6,7,8,8a-tetrahydro-5H-naphthalen-1-one', '3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)ethyl)- 6,7,8,9-tetrahydro-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one', '3-(2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '3-[2-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6 fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro- 1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidiny]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-A]pyrimidin-4-one', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-me thyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;Risperidone', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[2,1-b]pyrimidin-4-one', '3-{2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-ethyl}- 6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl}-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimid-in-4-one', '3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one (Resperidone)', '3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one (risperidone)', '3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one(risperidone)', '3-{2-[4-(6-fluorobenzo[d]isoxazol-3-yl)-piperidin-1-yl]-ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 6,7,8,9-tetrahydro-3-(2-(4- (6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-2- methyl-', '4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benz-isoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-methyl-1,3-dihydro-indol-2-one(Norastemizole)', 'risperidone', 'Risperidone', '106266-06-2']	410.211804	3.8430500000000025	positive	mcedrug	pluskal_fda_drugs_5005_B3_id
DCSUBABJRXZOMT-IRLDBZIGSA-N	DCSUBABJRXZOMT	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC	COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC	cisapride	['cisapride', '81098-60-4', 'Cisaprida', 'Cisapridum', 'Prepulsid', 'Kaudalit', 'Pridesia', '(+-)-Cisapride', 'CHEBI:3720', 'R 51619', 'Propulsid', 'Risamol', '86718-70-9', 'UVL329170W', 'Kinestase', 'cis-4-Amino-5-chloro-N-(1-(3-(p-fluorophenoxy)propyl)-3-methoxy-4-piperidyl)-o-anisamide', 'CHEMBL560739', 'DTXSID3022825', 'R-51,619', 'Acenalin', 'CISAPRIDE (USP-RS)', 'CISAPRIDE [USP-RS]', 'CISAPRIDE (USP MONOGRAPH)', 'CISAPRIDE [USP MONOGRAPH]', 'Acpulsif', 'Alipride', 'Cipride', 'Cisapron', 'Cisawal', 'Colinorm', 'Rapulid', 'Syspride', 'Unipride', 'Vomiprid', 'Vomipride', 'Dispep', 'Esorid', 'Guptro', 'Presid', 'Pulsid', 'Unamol', 'R-51619', 'Alimix Forte', '4-Amino-5-chloro-N-{(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide', 'BENZAMIDE, 4-AMINO-5-CHLORO-N-(1-(3-(4-FLUOROPHENOXY)PROPYL)-3-METHOXY-4-PIPERIDINYL)-2-METHOXY-, CIS', 'Cisapridum [Latin]', 'Cisaprida [Spanish]', 'T 1341', '( inverted exclamation markA)-Cisaprid', 'SR-01000597514', 'Cisapridum [INN-Latin]', 'Cisaprida [INN-Spanish]', 'DTXCID402825', 'CISAPRIDE [JAN]', 'Cisaprid', 'UNII-UVL329170W', 'HSDB 3571', 'cis-4-amino-5-chloro-N-(1-(3-(p-fluorophenoxy)propyl)-3-methoxy-4-piperidinyl)-o-anisamide', 'cis-4-amino-5-chloro-N-{1-[3-(p-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-o-anisamide', '4-Amino-5-chloro-N-(1-(3-(4-fluoro-phenoxy)-propyl)-3-methoxy-piperidin-4-yl)-2-methoxy-benzamide', '4-amino-5-chloro-N-(cis-1-(3-(4-fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide', '4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-3-methoxy-piperidin-4-yl}-2-methoxy-benzamide', '4-amino-5-chloro-N-{cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide', 'cis-4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinyl)-2-methoxybenzamide', 'cis-4-amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide', 'EINECS 279-689-7', 'Cisapride [USAN:USP:INN:BAN:JAN]', 'CISAPRIDE [INN]', 'CISAPRIDE [MI]', 'CISAPRIDE [HSDB]', 'CISAPRIDE [USAN]', 'CISAPRIDE [VANDF]', 'CISAPRIDE [WHO-DD]', 'SCHEMBL16132', 'BIDD:GT0774', '81098-60-4 , anhydride', 'A03FA02', 'HMS3268O13', 'HMS3412B22', 'HMS3676B22', '4-Amino-5-chloro-N-(1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl)-2-methoxybenzamide', 'Benzamide, 4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinyl)-2-methoxy-, cis-', 'BDBM50462032', 'NSC785572', 'AKOS024456750', 'DB00604', 'NSC-785572', '104860-66-4', '4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide', 'AS-56067', 'Q425295', 'R 51619;( inverted exclamation markA)-Cisaprid', 'SR-01000597514-1', 'SR-01000597514-3', 'W-104218', 'BRD-K06895174-001-01-0', '(+/-)-4-Amino-5-chloro-N-[1-[(3R*,4S*)-3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide', 'cisapride', 'Cisapride', '81098-60-4']	465.183062	1.99796	positive	mcedrug	pluskal_fda_drugs_5005_B3_id
NWVVVBRKAWDGAB-UHFFFAOYSA-N	NWVVVBRKAWDGAB	COc1ccc(O)cc1	COc1ccc(O)cc1	4-Methoxyphenol	['4-Methoxyphenol', 'Mequinol', '150-76-5', '4-Hydroxyanisole', 'p-Hydroxyanisole', 'p-Methoxyphenol', 'Phenol, 4-methoxy-', 'HYDROQUINONE MONOMETHYL ETHER', 'Leucobasal', 'MEHQ', 'Leucodine B', 'Mechinolum', 'P-Guaiacol', 'Novo-Dermoquinona', 'Hydroquinone methyl ether', 'HQMME', 'p-Hydroxymethoxybenzene', 'para-methoxyphenol', '1-Hydroxy-4-methoxybenzene', 'Monomethyl ether hydroquinone', 'PMF (antioxidant)', 'Phenol, p-methoxy-', 'USAF AN-7', '4-Methoxy-phenol', 'Mechinolo', 'Mequinolum', 'Mono methyl ether hydroquinone', 'NSC 4960', 'CCRIS 5531', 'BMS 181158', 'BMS-181158', 'DTXSID4020828', 'HSDB 4258', 'UNII-6HT8U7K3AM', 'NSC-4960', 'EINECS 205-769-8', '6HT8U7K3AM', 'MFCD00002332', 'AI3-00841', 'NSC4960', 'DTXCID60828', 'SOLAGE COMPONENT MEQUINOL', 'CHEBI:69441', 'EC 205-769-8', 'Mequinol (INN)', 'MEQUINOL COMPONENT OF SOLAGE', 'NCGC00091390-02', 'MEQUINOL [INN]', 'MEQUINOL (MART.)', 'MEQUINOL [MART.]', 'Mechinolo [DCIT]', 'Mequinolum [INN-Latin]', 'CAS-150-76-5', 'Mequinol [USAN:INN:DCF]', '4methoxyphenol', 'paramethoxyphenol', 'p- methoxyphenol', 'p-methoxy phenol', 'p-methoxy-phenol', '4-methoxy phenol', 'Eastman HQMME', 'para-hydroxyanisole', '4-(methoxy)phenol', '4HA', '4KS', 'para- hydroxyanisole', '4-(methyloxy)phenol', 'HQME', 'hydroquinone methylether', 'MEQUINOL [HSDB]', 'MEQUINOL [USAN]', 'Mequinol (USAN/INN)', 'Mequinol, INN, USAN', 'MEQUINOL [VANDF]', 'PHENOL,4-METHOXY', 'hydroxyquinone methyl ether', 'hydroquinone monomethylether', 'CHEMBL544', 'MEQUINOL [WHO-DD]', 'NCIMech_000709', 'WLN: QR DO1', 'SCHEMBL21009', 'hydroquinone mono methyl ether', 'MLS002454409', 'MEQUINOL [ORANGE BOOK]', 'GTPL6827', 'P-HYDROXYANISOLE [INCI]', 'SCHEMBL12015251', 'BDBM36295', 'D11AX06', 'HMS2270F04', 'HMS3264P13', 'HMS3652O08', 'Pharmakon1600-00212037', '4-Methoxyphenol, analytical standard', 'Tox21_111125', 'Tox21_202367', 'Tox21_302876', 'CCG-35855', 'NSC760357', 'AKOS000119852', 'Tox21_111125_1', 'AC-3292', 'AM10685', 'CS-W019963', 'DB09516', 'NSC-760357', 'PS-3375', 'SB40551', '4-Methoxyphenol, ReagentPlus(R), 99%', 'NCGC00091390-01', 'NCGC00091390-03', 'NCGC00091390-04', 'NCGC00256552-01', 'NCGC00259916-01', 'BP-23487', 'HQMME; HYDROXYQUINONE METHYL ETHER', 'HY-30270', 'NCI60_004190', 'SMR001252253', 'FT-0618865', 'M0123', 'NS00010661', 'S4077', 'SW219760-1', '4-Methoxyphenol, purum, >=98.0% (HPLC)', 'EN300-19649', '4-Methoxyphenol, SAJ first grade, >=97.0%', 'D04926', 'P17835', 'AB00641905_06', 'AB00641905_07', 'A809071', 'SR-01000865565', 'Q-200491', 'Q2862455', 'SR-01000865565-2', 'BRD-K45216060-001-06-8', 'F9995-1658', 'Z104474598', '4-Methoxybenzyl S-(4,6-dimethylpyrimidin-2-yl)thiocarbonate', 'InChI=1/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H', '4-Methoxyphenol', 'Mequinol', '150-76-5']	124.052429	0.47598	missing	mcedrug	pluskal_fda_drugs_5005_B3_id
CPEUVMUXAHMANV-UHFFFAOYSA-N	CPEUVMUXAHMANV	COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1	COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1	Flubendazole	['Flubendazole', '31430-15-6', 'Flumoxane', 'Flubendazol', 'Fluvermal', 'Flubenol', 'Flubendazolum', 'Flumoxal', 'Methyl (5-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-yl)carbamate', 'Flumoxanal', 'NSC 313680', 'R 17,889', 'Methyl 5-(p-fluorobenzoyl)-2-benzimidazolecarbamate', 'CCRIS 4480', 'Flubendazole D3', 'R 17899', 'Flubendazol [INN-Spanish]', 'Flubendazolum [INN-Latin]', 'EINECS 250-624-4', 'NSC-313680', 'UNII-R8M46911LR', 'Methyl [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate', 'CHEBI:77095', '(5-(4-Fluorobenzoyl)-1H-benzimidazole-2-yl)carbamic acid methyl ester', 'R8M46911LR', 'Carbamic acid, (5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl)-, methyl ester', 'Methyl N-(5-(p-fluorobenzoyl)-2-benzimidazolyl)carbamate', 'DTXSID8023058', 'methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate', '2-BENZIMIDAZOLECARBAMIC ACID, 5-(p-FLUOROBENZOYL)-, METHYL ESTER', 'R-17889', 'R-17,889', 'MFCD00871999', 'NSC313680', 'CPD000466360', 'fluoromebendazole', 'Flubendazol (INN-Spanish)', 'Flubendazolum (INN-Latin)', 'methyl N-{5-[(4-fluorophenyl)carbonyl]-1H-1,3-benzodiazol-2-yl}carbamate', 'FLUBENDAZOLE (MART.)', 'FLUBENDAZOLE [MART.]', 'FLUBENDAZOLE (EP MONOGRAPH)', 'FLUBENDAZOLE [EP MONOGRAPH]', 'SMR000466360', 'C16H12FN3O3', 'SR-01000759412', 'methyl (5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl)carbamate', 'Flicum', 'Flubendazole [USAN:INN:BAN]', 'methyl {6-[(4-fluorophenyl)carbonyl]-1H-benzimidazol-2-yl}carbamate', 'ZELCOM', 'Flubendazole (Flutelmium)', 'FLUBENDAZOLE [MI]', 'Flubendazole (USAN/INN)', 'FLUBENDAZOLE [INN]', 'FLUBENDAZOLE [USAN]', 'MLS000759477', 'MLS001424042', 'MLS006010905', 'FLUBENDAZOLE [WHO-DD]', 'SCHEMBL167185', 'DTXCID003058', 'CHEMBL1454946', 'P02CA05', 'Flubendazole for system suitability', 'HMS2051A18', 'HMS2090I16', 'HMS3393A18', 'HMS3714D06', 'BCP34258', 'HY-B0294', 's1837', 'AKOS015894917', 'AKOS015960439', 'AC-8716', 'CCG-100887', 'CCG-267614', 'DB08974', 'NC00137', 'NCGC00246966-01', 'NCGC00246966-03', 'NCGC00246966-12', 'AS-12271', 'F0825', 'NS00008198', 'D04200', 'D70276', 'AB00639981-06', 'AB00639981-08', 'AB00639981_09', 'EN300-7361973', 'Flubendazol, VETRANAL(TM), analytical standard', 'A820846', 'Q241992', 'Flubendazole, Antibiotic for Culture Media Use Only', 'Q-201119', 'SR-01000759412-4', 'SR-01000759412-5', 'Methyl [5-(4-Fluorobenzoyl)benzimidazol-2-yl]carbamate', 'Z2037280409', 'Flubendazol, European Pharmacopoeia (EP) Reference Standard', 'methyl(5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl)carbamate', 'methyl 5-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-ylcarbamate', 'methyl N-[5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate', '[5-(4-Fluorobenzoyl)benzimidazol-2-yl]carbamic Acid Methyl Ester', 'Methyl (5-(4-fluorobenzoyl)-1H-benzo-[d]imidazol-2-yl)carbamate', 'methyl (6-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-yl)carbamate', 'methyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'Carbamicacid, [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-methylester', 'N-{5-[(4-Fluorophenyl)carbonyl]benzimidazol-2-yl}methyloxymethanamide', 'Carbamic acid, N-[5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-, methyl ester', 'Flubendazole for system suitability, European Pharmacopoeia (EP) Reference Standard', 'N-[6-[(4-fluorophenyl)-oxomethyl]-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'NSC 313680; NSC313680; NSC-313680; R 17899; R17899; R-17899', 'Flubendazole', 'Flubendazole', '31430-15-6']	313.086269	2.19285	both	mcedrug	pluskal_fda_drugs_5005_B3_id
YYGNTYWPHWGJRM-AAJYLUCBSA-N	YYGNTYWPHWGJRM	CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	squalene	['squalene', '111-02-4', 'Spinacene', 'trans-Squalene', 'Supraene', 'All-trans-Squalene', '2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene', 'Nikko Squalane EX', 'Spinacen', 'Super Squalene', '7683-64-9', '(E)-Squalene', '(E,E,E,E)-Squalene', '(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene', '2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene', 'MF59', 'Squalen', 'UNII-7QWM220FJH', '11051-27-7', 'EINECS 203-826-1', '7QWM220FJH', '2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-', '(All-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene', '(E/Z)-Squalene', 'CHEBI:15440', '2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-', 'MF59 COMPONENT SQUALENE', 'DTXSID0026044', 'HSDB 8242', 'EC 203-826-1', 'Squalene 100 microg/mL in Hexane', 'MFCD00008912', 'NCGC00181323-01', 'MONTANIDE ISA 720 COMPONENT SQUALENE', '2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene, (all-E)-', '2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (2E,6E,10E,14E,18E)-', '2,6,10,14,18,22-tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)-', 'DTXCID406044', 'SQUALENE (EP MONOGRAPH)', 'SQUALENE [EP MONOGRAPH]', 'CAS-111-02-4', 'DTXSID4064767', 'CCRIS 711', 'trans-Spinacene', 'AddaVax', 'Super Squalene; trans-Squalene;AddaVax', 'NCGC00181163-01', 'Squalene, all-trans-', 'starbld0009755', 'SQUALENE [INCI]', 'SQUALENE [MI]', 'SQUALENE [WHO-DD]', 'SQUALENE [GREEN BOOK]', 'Squalene, Spinacene, Supraene', 'CHEMBL458402', 'GTPL3054', 'QSPL 049', 'DTXCID8047921', 'HY-N1214A', 'HY-N1214', 'NSC93748', 'Tox21_112789', 'Tox21_113239', 'NSC-93748', 's4862', 'AKOS015917344', 'CCG-268779', 'DB11460', 'AS-56045', 'BS-49251', 'CS-0016601', 'CS-0201515', 'H0097', 'NS00009386', 'C00751', 'E80634', 'Q407560', 'SR-01000944749', 'J-002505', 'SR-01000944749-1', '3704365A-1DAB-4AAA-A0D0-CAE7A96723AC', '2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetra cosahexaene', '(2E,6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene', '2,6,10,14,18,22-Tetracosahexene, 2,6,10,15,19,23-hexamethyl-,(all-E)-', '2,6,10,15,19,23-Hexamethyltetracosa-(2E,6E,10E,14E,18E,22E)-2,6,10,14,18,22-hexaene', 'InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24', 'squalene', 'Squalene', '111-02-4']	410.391252	10.60499999999999	missing	mcedrug	pluskal_fda_drugs_5005_B4_id
NSQSAUGJQHDYNO-UHFFFAOYSA-N	NSQSAUGJQHDYNO	CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1	CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1	Tazemetostat	"['Tazemetostat', '1403254-99-8', 'EPZ-6438', 'EPZ6438', ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide"", 'Tazemetostat [INN]', 'EPZ 6438', 'E7438', 'E-7438', 'UNII-Q40W93WPE1', 'Tazverik', 'Q40W93WPE1', 'Tazemetostat [USAN]', 'Tazemetostat(EPZ-6438)', 'Tazemetostat (EPZ-6438)', 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide', 'MFCD24849415', ""(1,1'-Biphenyl)-3-carboxamide, N-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(4-morpholinylmethyl)-"", ""N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(oxan-4-yl)amino)-4-methyl-4'-((morpholin-4-yl)methyl)(1,1'-biphenyl)-3-carboxamide"", ""N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-4'-[(morpholin-4-yl)methyl]-[1,1'-biphenyl]-3-carboxamide"", 'Tazemetostatum', 'C34H44N4O4', ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-(1,1'-biphenyl)-3-carboxamide"", 'TAZEMETOSTAT [MI]', 'Tazemetostat (USAN/INN)', 'Tazemetostat [USAN:INN]', 'E 7438', 'TAZEMETOSTAT [WHO-DD]', 'GTPL7011', 'CHEMBL3414621', 'SCHEMBL13276848', 'SCHEMBL19325409', 'SCHEMBL22210809', 'EX-A509', 'NSQSAUGJQHDYNO-UHFFFAOYSA-N', 'DTXSID201025831', 'HMS3653O07', 'HMS3747A09', 'BCP07409', 'NSC777109', 'NSC791066', 's7128', 'AKOS026750211', 'CCG-264672', 'CS-1758', 'DB12887', 'NSC-777109', 'NSC-791066', 'SB22955', 'NCGC00381562-01', 'NCGC00381562-10', 'AC-30931', 'AS-55991', 'HY-13803', 'SY040988', 'FT-0700193', 'NS00073293', 'SW220030-1', 'D11444', 'J-690163', 'J-690164', 'Q27088941', 'EPZ-6438; EPZ 6438; E7438; Tazemetostat; E-7438; E 7438', '(R,Z)-1-(1-(1-(ethylsulfonyl)piperidin-4-yl)ethyl)-N-((2-hydroxy-4-methoxy-6-methylpyridin-3-yl)methyl)-2-methyl-1H-indole-3-carbimi dic acid', ""5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide"", ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl) methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide"", ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)biphenyl-3-carboxamide"", 'N-[(4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-5-[ethyl(tetrahydropyran-4-yl)amino]-4-methyl-4 inverted exclamation mark -(morpholinomethyl)biphenyl-3-carboxamide', 'Tazemetostat (hydrobromide)', '1467052-75-0', 'Tazemetostat', 'Tazemetostat (hydrobromide)', '1467052-75-0']"	572.336256	4.545660000000004	both	mcedrug	pluskal_fda_drugs_5005_B4_id
CPTBDICYNRMXFX-UHFFFAOYSA-N	CPTBDICYNRMXFX	CNNCc1ccc(C(=O)NC(C)C)cc1	CNNCc1ccc(C(=O)NC(C)C)cc1	procarbazine	"['procarbazine', '671-16-9', 'Procarbazin', 'Ibenzmethyzin', 'Ibenzmethyzine', 'Procarbazin [German]', 'Procarbazina', 'Procarbazinum', 'Procarbazinum [INN-Latin]', 'N-Isopropyl-4-((2-methylhydrazinyl)methyl)benzamide', 'Procarbazina [INN-Spanish]', ""N-4-Isopropylcarbamoylbenzyl-N'-methylhydrazine"", '2-(p-Isopropylcarbamoylbenzyl)-1-methylhydrazine', 'p-(2-Methylhydrazinomethyl)-N-isopropylbenzamide', '1-Methyl-2-(p-(isopropylcarbamoyl)benzyl)hydrazine', 'Procarbazine free base', '4-((2-Methylhydrazino)methyl)-N-isopropylbenzamide', 'Procarbacine', 'Ro 4-6467', 'N-(1-Methylethyl)-4-((2-methylhydrazino)methyl)benzamide', 'N-Isopropyl-p-(2-methylhydrazinomethyl)-benzamide', 'N-Isopropyl-alpha-(2-methylhydrazino)-p-toluamide', 'CB 400-497', '4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide', 'Procarbazine (INN)', 'Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]-', 'MIH', 'N-Isopropyl-4-[(2-methylhydrazino)methyl]benzamide', 'N-(1-Methylethyl)-4-[(2-methylhydrazino)methyl]benzamide', 'PCX', '671-16-9 (free base)', 'DTXSID4021189', 'CHEBI:71417', 'RO-4-6467 FREE BASE', '35S93Y190K', 'CB 400-497; Ibenzmethyzine; MIH', 'p-Toluamide, N-isopropyl-.alpha.-(2-methylhydrazino)-', '4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide', 'Benzamide, N-(1-methylethyl)-4-((2-methylhydrazino)methyl)-', 'RO-4-6467', 'PROCARBAZINE [INN]', 'Procarbazine [INN:BAN]', 'N-Isopropyl-.alpha.-(2-methylhydrazino)-p-toluamide', 'CCRIS 2389', 'HSDB 3250', 'NCGC00016438-01', 'Ro-4646711', 'CAS-366-70-1', 'IBZ', 'Ro-4-6467/1', 'EINECS 211-582-2', ""p-(N'-Methylhydrazinomethyl)-N-isopropylbenzamide"", 'BRN 0958270', 'SR-01000763375', 'UNII-35S93Y190K', 'p-Toluamide, N-isopropyl-alpha-(2-methylhydrazino)-', 'SRI-10847', 'MBH (Salt/Mix)', 'Matulane (Salt/Mix)', 'Nathulane (Salt/Mix)', 'Natunalar (Salt/Mix)', 'Prestwick0_001112', 'Prestwick1_001112', 'Prestwick2_001112', 'Prestwick3_001112', 'PROCARBAZINE [MI]', 'PROCARBAZINE [HSDB]', 'SCHEMBL4656', 'CHEMBL1321', 'NCIOpen2_004074', 'PROCARBAZINE [VANDF]', 'BSPBio_001244', 'BIDD:GT0183', 'PROCARBAZINE [WHO-DD]', 'SPBio_003112', 'BPBio1_001369', 'DTXCID301189', 'GTPL7278', 'HMS2090J09', 'Pharmakon1600-01502326', 'BCP12198', 'Tox21_301738', 'HY-13733A', 'NSC759626', 'AKOS015891211', 'AC-4547', 'CCG-213031', 'DB01168', 'NSC-759626', 'NCGC00016438-02', 'NCGC00016438-05', 'NCGC00255280-01', 'CAS-671-16-9', 'NCI60_041703', 'SRI-10847-09', 'SRI-10847-10', 'SRI-10847_11', 'SRI-10847_13', 'CS-0012387', 'NS00003685', 'C07402', 'D08423', 'EN300-708801', 'A917829', 'Q418656', 'SR-01000763375-3', 'N-Isopropyl-4-[(2-methylhydrazino)methyl]benzamide #', 'Procarbazine (Hydrochloride)', '366-70-1', 'procarbazine', 'Procarbazine (Hydrochloride)', '366-70-1']"	221.152812	0.9393799999999994	missing	mcedrug	pluskal_fda_drugs_5005_B4_id
MFYSYFVPBJMHGN-ZPOLXVRWSA-N	MFYSYFVPBJMHGN	CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	cortisone	"['cortisone', '53-06-5', ""Kendall's compound E"", 'Cortisate', 'Cortistal', 'Cortivite', 'Andreson', 'Cortisal', ""Reichstein's substance FA"", 'Adrenalex', 'Cortogen', 'Reichstein Fa', ""Wintersteiner's compound F"", '11-Dehydro-17-hydroxycorticosterone', '17-Hydroxy-11-dehydrocorticosterone', 'Cortandren', 'Cortison', 'Cortisona', 'Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-', '17,21-Dihydroxypregn-4-ene-3,11,20-trione', 'Cortisonum', 'Kortison', '4-Pregnene-17alpha,21-diol-3,11,20-trione', '17alpha-Hydroxy-11-dehydrocorticosterone', 'NSC 9703', '17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione', '17alpha,21-Dihydroxypregn-4-ene-3,11,20-trione', 'Cortisonum [INN-Latin]', 'Pregn-4-en-17alpha,21-diol-3,11,20-trione', 'Cortisona [INN-Spanish]', 'NSC-9703', 'EINECS 200-162-4', ""Kendall's compound"", '[3H]-cortisone', 'Prestwick_132', 'UNII-V27W9254FZ', 'DTXSID5022857', 'CHEBI:16962', 'AI3-52938', 'V27W9254FZ', 'delta(sup4)-pregnene-17alpha,21-diol-3,11,20-trione', 'MLS000028540', 'DTXCID102857', '[3H]cortisone', 'NSC9703', 'Cortisone (INN)', 'MFCD00003610', 'SMR000058334', 'CORTISONE [INN]', 'Cortisonum (INN-Latin)', '17.alpha.-Hydroxy-11-dehydrocorticosterone', 'Cortisona (INN-Spanish)', 'CORTISONE (USP-RS)', 'CORTISONE [USP-RS]', '(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione', 'Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy', 'Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione', 'Cortisone [INN:BAN]', '(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione', 'PREDNISONE IMPURITY A (EP IMPURITY)', 'PREDNISONE IMPURITY A [EP IMPURITY]', 'HYDROCORTISONE IMPURITY B (EP IMPURITY)', 'HYDROCORTISONE IMPURITY B [EP IMPURITY]', 'CAS-53-06-5', 'Cortisone (TN)', 'NCGC00095935-01', 'Kendalls Compound E', 'Corlin (Salt/Mix)', 'Therapeutic Cortisone', 'Cortelan (Salt/Mix)', 'Ricortex (Salt/Mix)', 'Cortadren (Salt/Mix)', 'Scheroson (Salt/Mix)', 'Cortisone, >=98%', 'Opera_ID_541', 'CORTISONE [MI]', 'Reichsteins Substance Fa', 'Prestwick0_000273', 'Prestwick1_000273', 'Prestwick2_000273', 'Prestwick3_000273', 'Spectrum5_002051', 'CORTISONE [VANDF]', 'bmse000663', 'CORTISONE [WHO-DD]', 'SCHEMBL4888', 'CHEMBL1499', 'Lopac0_000240', 'BSPBio_000146', 'Cortisonum 30 Special Order', 'MLS001076142', 'MLS001424269', 'MLS002207137', '17.alpha.,11,20-trione', 'SPBio_002365', 'Cortisone, 1mg/ml in Methanol', 'BPBio1_000162', 'GTPL5171', 'BDBM13739', 'H02AB10', 'S01BA03', 'Cortisone 0.1 mg/ml in Methanol', 'HMS1568H08', 'HMS2052A21', 'HMS2095H08', 'HMS2235P19', 'HMS3260P21', 'HMS3712H08', 'Tox21_111539', 'Tox21_301440', 'Tox21_500240', 'LMST02030090', 's5869', 'AKOS015840096', 'AKOS015894868', 'Tox21_111539_1', 'CCG-101143', 'CS-5097', 'DB14681', 'LP00240', 'NC00393', 'SDCCGSBI-0050228.P002', '4-Pregnene-17.alpha.,11,20-trione', 'NCGC00023939-03', 'NCGC00023939-04', 'NCGC00023939-05', 'NCGC00023939-06', 'NCGC00023939-07', 'NCGC00023939-08', 'NCGC00023939-09', 'NCGC00023939-11', 'NCGC00023939-15', 'NCGC00255108-01', 'NCGC00260925-01', 'Pregn-4-en-17.alpha.,11,20-trione', 'AC-33118', 'AS-11686', 'HY-17461', 'NCI60_042165', 'EU-0100240', 'NS00010356', 'C 2755', 'C00762', 'D07749', 'D96089', 'Pregn-4-ene-3,20-trione, 17,21-dihydroxy-', '17,21-Dihydroxy-pregn-4-ene-3,11,20-trione', '.delta.(sup4)-pregnene-17.alpha.,11,20-trione', '4-Pregnene-17.alpha.,21-diol-3,11,20-trione', 'Q423185', 'SR-01000000094', 'Pregn-4-en-17.alpha.,21-diol-3,11,20-trione', 'SR-01000000094-3', 'W-105776', '17.alpha.,21-Dihydroxy-4-pregnene-3,11,20-trione', 'BRD-K43736954-001-03-3', 'Cortisone, certified reference material, TraceCERT(R)', 'WLN: L E5 B666 CV OV MUTJ A1 E1 FV1Q FQ', '.DELTA.4-pregnene-17.alpha.,21-diol-3,11,20-trione', '17.alpha.,21.beta.-Dihydroxypregn-4-ene-3,11,20-trione', '(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione', ""Kendall's Compound E; 4-Pregnene-17alpha,21-diol-3,11,20-trione; Reichstein's Substance Fa"", 'UQC', 'cortisone', 'Cortisone', '53-06-5']"	360.193674	1.9898	negative	mcedrug	pluskal_fda_drugs_5005_B4_id
BTNNPSLJPBRMLZ-GHRIWEEISA-N	BTNNPSLJPBRMLZ	CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N	C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N	benfotiamine	['benfotiamine', '22457-89-2', 'S-Benzoylthiamine O-monophosphate', '{[(3E)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(E)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid', 'MFCD00057343', 'NCGC00016764-01', 'CAS-22457-89-2', 'Spectrum5_001042', 'SCHEMBL188071', 'SPECTRUM1503105', 'CHEMBL1491875', 'SCHEMBL23510243', 'HMS500J09', 'HMS1923I13', 'Pharmakon1600-01503105', 'BCP13283', 'S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) benzothioate', 'S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl)benzothioa', 'CCG-39303', 'NSC758241', 's4798', 'AKOS016339593', 'CS-1054', 'KS-5205', 'IDI1_000187', 'NCGC00016764-02', 'NCGC00016764-03', 'NCGC00095259-01', 'NCGC00095259-02', 'HY-17374', 'SBI-0051900.P002', 'AB00052426_02', 'AB00052426_03', 'A816214', 'Q-200680', 'BRD-K02571615-001-01-8', '(E)-S-2-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl benzothioate', 'benfotiamine', 'Benfotiamine', '22457-89-2']	466.107592	2.08538	both	mcedrug	pluskal_fda_drugs_5005_B4_id
PNVNVHUZROJLTJ-UHFFFAOYSA-N	PNVNVHUZROJLTJ	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1	venlafaxine	['venlafaxine', '93413-69-5', 'D,L-Venlafaxine', 'Elafax', 'Venlafaxina', 'Venlafaxinum', 'Efectin', '1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexanol', 'velafax', 'Venlafaxinum [INN-Latin]', 'Venlafexine', 'Kanghong', 'Trevilor', 'Venlafaxina [INN-Spanish]', 'Venlor', '1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol', '1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol', 'GRZ5RCB1QG', 'UNII-GRZ5RCB1QG', 'NSC-758676', 'Venlafaxine (INN)', 'CHEBI:9943', 'DTXSID6023737', 'HSDB 6699', 'DTXCID403737', 'Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-', 'EC 618-944-2', 'NSC 758676', 'Venlafaxine [INN:BAN]', 'NCGC00095109-01', 'N,N-dimethyl-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethylamine', 'VENLAFAXINE [INN]', 'Cyclohexanol, 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)-, (+-)-', 'Venlafaxinum (INN-Latin)', 'Venlafaxina (INN-Spanish)', 'Venlafaxin', 'Efectin (TN)', 'CAS-93413-69-5', 'SR-01000762930', '1-(2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexan-1-ol', 'DL-Venlafaxine', 'CYCLOHEXANOL, 1-(2-(DIMETHYLAMINO)-1-(4-METHOXYPHENYL)ETHYL)-', 'Spectrum_001671', 'SpecPlus_000842', 'VENLAFAXINE [MI]', 'Spectrum2_000542', 'Spectrum3_000989', 'Spectrum4_001115', 'Spectrum5_001516', 'Venlafaxine EP Impurity H', 'CHEMBL637', 'VENLAFAXINE [VANDF]', 'SCHEMBL35154', 'BSPBio_002657', 'KBioGR_001590', 'KBioSS_002151', 'VENLAFAXINE [WHO-DD]', 'MLS006011859', 'DivK1c_006938', 'SPECTRUM1504171', 'SPBio_000583', 'GTPL7321', 'BDBM82071', 'KBio1_001882', 'KBio2_002151', 'KBio2_004719', 'KBio2_007287', 'KBio3_001877', 'N06AX16', 'HMS1922F05', 'HMS2090F04', 'HMS2093A12', 'HMS3714K11', 'HMS3886K14', 'Pharmakon1600-01504171', '1-{2-(dimethylamino)-1-[4-(methyloxy)phenyl]ethyl}cyclohexanol', 'AMY39116', 'HY-B0196', 'Tox21_111425', 'CCG-39577', 'NSC_62923', 'NSC758676', 's5655', 'AKOS005555049', 'Tox21_111425_1', 'Wy 45030Wy 45030', 'AC-1547', 'DB00285', 'SDCCGSBI-0052740.P003', 'NCGC00095109-02', 'NCGC00095109-03', 'NCGC00095109-04', 'NCGC00095109-05', 'NCGC00095109-06', 'NCGC00095109-08', 'NCGC00095109-20', 'AS-76254', 'SMR002204138', 'WY-45655', 'SBI-0052740.P002', 'CAS_93413-69-5', 'CAS_99300-78-4', 'NS00000031', 'C07187', 'D08670', 'D82446', 'EN300-708795', 'AB00053751-08', 'AB00053751-10', 'AB00053751-11', 'AB00053751_12', 'AB00053751_13', 'Q898407', 'SR-01000762930-3', 'SR-01000762930-4', 'BRD-A51714012-001-02-3', 'BRD-A51714012-003-01-1', '1-[2-dimethylamino-1-(4-methoxylphenyl)ethyl]cyclohexanol', '(RS)-1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol', '(+/-)-1-(alpha-((DIMETHYLAMINO)METHYL)-P-METHOXYBENZYL)CYCLOHEXANOL', '(+/-)-1-(.ALPHA.-((DIMETHYLAMINO)METHYL)-P-METHOXYBENZYL)CYCLOHEXANOL', '540726-98-5', 'Venlafaxine (hydrochloride)', '99300-78-4', 'venlafaxine', 'Venlafaxine (hydrochloride)', '99300-78-4']	277.204179	2.5184800000000003	positive	mcedrug	pluskal_fda_drugs_5005_B4_id
FEJKLNWAOXSSNR-UHFFFAOYSA-N	FEJKLNWAOXSSNR	CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1	CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1	Benorilate	"['Benorilate', '5003-48-5', 'BENORYLATE', '4-acetamidophenyl 2-acetoxybenzoate', 'Salipran', 'Benoral', 'Benortan', 'Fenasprate', 'Fenasparate', 'Aspirin acetaminophen ester', 'Benorilato', 'WIN 11450', 'Benzoic acid, 2-(acetyloxy)-, 4-(acetylamino)phenyl ester', '4-Acetamidophenyl salicylate acetate', 'p-Acetamidophenyl acetylsalicylate', 'p-N-Acetylaminophenylacetylsalicylate', 'TO 125', ""2-Acetoxy-4'-(acetamino)phenylbenzoate"", ""4'-(Acetamido)phenyl-2-acetoxybenzoate"", 'W1QX9DV96G', '2-(Acetyloxy)benzoic acid 4-(acetylamino)phenyl ester', 'DTXSID5022649', 'Benorilate (INN)', 'WIN-11450', ""Salicylic acid, acetate, ester with 4'-hydroxyacetanilide"", 'NCGC00167468-01', 'Benorilate 100 microg/mL in Acetonitrile', 'BENORILATE [INN]', '4-(Acetylamino)phenyl 2-(acetyloxy)benzoate', 'DTXCID202649', 'Benorilato [Spanish]', 'Benorilatum', 'Quinexin', 'Benorilatum [INN-Latin]', 'Benorilato [INN-Spanish]', 'CAS-5003-48-5', 'CCRIS 1739', 'EINECS 225-674-5', 'UNII-W1QX9DV96G', '(4-acetamidophenyl) 2-acetyloxybenzoate', 'BRN 2166628', 'Benorilate [INN:BAN:DCF]', 'Benorilate,(S)', 'BENORYLATE [MI]', 'BENORILATE [MART.]', 'BENORILATE [WHO-DD]', 'SCHEMBL25167', '2-(acetyloxy)-Benzoicacid 4-(acetylamino)phenylester', 'CHEMBL162036', 'CHEBI:135340', 'FEJKLNWAOXSSNR-UHFFFAOYSA-N', 'BCPP000346', 'BCP13353', 'Tox21_112472', 'MFCD00864257', 's5043', 'AKOS016010035', 'Tox21_112472_1', 'CCG-267615', 'DB13657', 'KS-5206', '4-acetamidophenyl 2-(acetyloxy)benzoate', 'NCGC00167468-02', 'AC-12036', 'AS-13290', 'BCP0726000190', 'HY-107795', 'B4827', 'CS-0030669', 'FT-0740917', 'NS00003960', '4-(Acetylamino)phenyl 2-(acetyloxy)benzoate #', 'A18816', 'D07291', 'EN300-18124278', 'Q373243', 'SR-01000944978', 'J-514276', 'SR-01000944978-1', 'Benorilate', 'Benorilate', '5003-48-5']"	313.095023	1.42936	positive	mcedrug	pluskal_fda_drugs_5005_B4_id
LHGVFZTZFXWLCP-UHFFFAOYSA-N	LHGVFZTZFXWLCP	COc1ccccc1O	COc1ccccc1O	guaiacol	['guaiacol', '2-Methoxyphenol', '90-05-1', 'o-Methoxyphenol', '2-Hydroxyanisole', 'Guaiastil', 'Pyroguaiac acid', 'o-Guaiacol', 'o-Hydroxyanisole', 'Pyrocatechol monomethyl ether', 'Phenol, 2-methoxy-', '1-Hydroxy-2-methoxybenzene', 'Anastil', 'Guaicol', 'Phenol, o-methoxy-', 'Methylcatechol', 'Guaicolina', 'Guajol', 'Guasol', 'O-Methyl catechol', 'Catechol monomethyl ether', 'Creodon', 'Guajakol', '8021-39-4', '2-Methoxy-Phenol', 'Methoxyphenol', 'Guajacol', 'Wood creosote', 'CREOSOTE, WOOD', 'FEMA No. 2532', 'Guaiacol (natural)', 'Pyrocatechol methyl ester', '(mu)-methoxyphenol', 'Guaiacol [JAN]', 'NSC 3815', 'Methylcatachol', 'CCRIS 2943', '9009-62-5', 'HSDB 4241', '2-methoxyl-4-vinylphenol', 'UNII-6JKA7MAH9C', 'o--methoxyphenol', '6JKA7MAH9C', '2-methoxy phenol', 'NSC-3815', 'EINECS 201-964-7', '2-Methoxyphenol-3,4,5,6-d4,OD', 'MFCD00002185', 'Guaiacol (JAN)', 'Creodon (TN)', 'CHEBI:28591', 'AI3-05615', 'Catechol mono methyl ether', '20189-11-1', '2-methoxyphenol (guaiacol)', '2-Methoxy-d3-phenol--d4', 'CHEMBL13766', 'DTXSID0023113', 'EC 201-964-7', 'Phenol, methoxy-', 'NCGC00090827-02', 'NCGC00090827-04', 'GUAIACOL (MART.)', 'GUAIACOL [MART.]', 'GUAIACOL (USP-RS)', 'GUAIACOL [USP-RS]', 'Guajakol [Czech]', 'DTXCID003113', 'GUAIACOL (EP MONOGRAPH)', 'GUAIACOL (USP IMPURITY)', 'GUAIACOL [EP MONOGRAPH]', 'GUAIACOL [USP IMPURITY]', 'ortho-Guaiacol', 'Catechol, Methyl', 'CAS-90-05-1', '2-Hydroxy-Anisole', 'GUAIFENESIN IMPURITY A (EP IMPURITY)', 'GUAIFENESIN IMPURITY A [EP IMPURITY]', 'Guaiacol [JAN:NF]', 'SR-01000838056', 'Guaiacol (2-Methoxyphenol)', 'guiacol', 'Creasote', 'methoxy phenol', '6-methoxyphenol', 'hydroxyl anisole', 'O-methylcatechol', 'o-Guiacol', 'orthomethoxyphenol', 'o-methoxy-Phenol', '2-Methyloxyphenol', 'ortho-methoxyphenol', 'Guaiacol,(S)', 'JZ3', '2-(methyloxy)phenol', 'O-HYDROXYANIOSOLE', 'GUAIACOL [FHFI]', 'GUAIACOL [HSDB]', 'GUAIACOL [MI]', 'GUAIACOL [VANDF]', 'O-METHOXY CATECHOL', 'DSSTox_CID_3113', 'bmse000436', 'bmse010027', 'GUAIACOL [WHO-DD]', 'Guaiacol, puriss., 99%', 'WLN: QR BO1', 'DSSTox_RID_77552', '3-methoxy-4-hydroxy benzene', 'DSSTox_GSID_24853', 'SCHEMBL21626', 'ghl.PD_Mitscher_leg0.900', 'guaiacol (liquid) extra pure', 'Guaiacol, oxidation indicator', 'FEMA No 2532', 'MLS001055375', 'NSC3815', 'Guaiacol, natural, >=99%, FG', 'HMS2089D18', 'HMS2233P04', 'HMS3372N11', 'HMS3715E11', 'Pharmakon1600-01506165', 'BCP27082', 'CS-D1347', 'HY-N1380', 'STR03604', 'Tox21_111031', 'Tox21_201136', 'Tox21_202990', 'Tox21_400004', 'BDBM50240369', 'NSC760376', 's3872', 'AKOS000118831', 'CCG-214035', 'DB11359', 'NSC-760376', 'PB43791', 'PS-3252', 'Guaiacol, SAJ first grade, >=98.0%', 'NCGC00090827-01', 'NCGC00090827-03', 'NCGC00090827-05', 'NCGC00090827-06', 'NCGC00090827-07', 'NCGC00258688-01', 'NCGC00260535-01', 'AC-34997', 'Guaiacol, Vetec(TM) reagent grade, 98%', 'SMR000059155', 'SY048708', 'CAS-8021-39-4', 'M0121', 'NS00010812', 'EN300-19498', 'C01502', 'D00117', 'F70227', '2-Methoxyphenol;o-Methoxyphenol;2-Hydroxyanisole', 'AB00876226-06', 'AB00876226_07', 'A843426', 'Q412403', 'Q-100002', 'SR-01000838056-2', 'SR-01000838056-3', 'F2173-0425', 'Guaiacol, European Pharmacopoeia (EP) Reference Standard', 'Z104474028', 'Guaiacol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H', 'Guaiacol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Sulfogaiacol', '1321-14-8', 'guaiacol', 'Sulfogaiacol', '1321-14-8']	124.052429	0.4759799999999999	missing	mcedrug	pluskal_fda_drugs_5005_B4_id
HIFJCPQKFCZDDL-ACWOEMLNSA-N	HIFJCPQKFCZDDL	CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21	CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O	ILOPROST	['ILOPROST', '78919-13-8', 'Ciloprost', 'Ventavis', 'Endoprost', 'Ilomedin', 'Iloprostum', 'UNII-JED5K35YGL', 'ZK-36374', 'JED5K35YGL', 'Iloprostum [Latin]', 'DTXSID2041046', 'CHEBI:63916', 'BAY Q6256', 'ZK 00036374', 'CHEMBL494', 'ZK-00036374', 'DTXCID001333799', 'Iloprostum (Latin)', '15(R)-Iloprost', '(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid', '[3H]-Iloprost', 'Ventavis (TN)', '(16R,S)-methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I2', 'ILOPROST (MART.)', 'ILOPROST [MART.]', '(16R,S)-Methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I(sub 2)', '(E)-5-(3aS,4R,5R,6aS)-5-Hydroxy-4((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-inyl)perhydropentalen-2-yliden)valeriansaeure', 'Pentanoic acid, 5-(hexahydro-5-hydroxy-4-(3-hydroxy-4-methyl-1-octen-6-ynyl)-2(1H)-pentalenylidene)-', '(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid', '(E)-(3aS,4R,5R,6aS)-Hexahydro-5-hydroxy-4-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-delta(sup 2(1H),delta)-pentalenevaleric acid', '5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalen-2-ylidene]pentanoic acid', 'PENTANOIC ACID, 5-((3AS,4R,5R,6AS)-HEXAHYDRO-5-HYDROXY-4-((1E,3S)-3-HYDROXY-4-METHYL-1-OCTEN-6-YNYL)-2(1H)-PENTALENYLIDENE)-, (5E)-', 'SR-05000001498', 'Iloprost [USAN:INN:BAN]', 'Ilomedine', 'Iloprost Clathrate', 'NCGC00181784-01', '(5E)-(3AS,4R,5R,6AS)-5-HYDROXY-4-((1E)-(3S,4RS)-3-HYDROXY-4-METHYLOCT-1-EN-6-YNYL)-HEXAHYDROPENTALEN-2(1H)-YLIDENE)PENTANOIC ACID', '(5E)-[3aS,4R,5R,6aS)-5-Hydroxy-4-[(1E)-(3S,4RS)-3-hydroxy-4-methyloct-1-en-6-ynyl]-hexahydropentalen-2(1H)-ylidene]pentanoic acid', '(5E)-5-((3aS,4R,5R,6aS)-5-hydroxy-4-((1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)hexahydropentalen-2(1H)-ylidene)pentanoic acid', '85026-51-3', 'ILOPROST [USAN]', 'Iloprost (USAN/INN)', 'ILOPROST [INN]', 'ILOPROST [JAN]', 'ILOPROST [MI]', 'ILOPROST [VANDF]', 'ILOPROST [WHO-DD]', 'ILOPROST [EMA EPAR]', 'ILOPROST [ORANGE BOOK]', 'SCHEMBL6083382', 'Iloprost, >=98% (HPLC)', 'BAY-q-6256', 'BDBM23954', 'B01AC11', 'HIFJCPQKFCZDDL-ACWOEMLNSA-N', 'HMS2090A19', 'EX-A6213', 'HY-A0096', 'Tox21_113586', 'SH-401', 'AKOS024456922', 'CS-5586', 'DB01088', 'MS-25711', 'CAS-78919-13-8', 'D02721', 'E-1030', 'ACETICACID2-TERT-BUTYL-4-METHYLPHENYLESTER', 'EN300-21702615', 'J-502615', 'SR-05000001498-1', 'SR-05000001498-2', 'BRD-A45664787-001-01-4', 'BRD-A45664787-001-02-2', 'Q20817139', '(1S,2R,3R,5S)-7-[(E)-4-carboxybutylidene]-2-[(3S,1E)-3-hydroxy-4-methyl-6-octyne-1-enyl]-3-hydroxybicyclo[3.3.0]octane', '(5E)-5-[(3aS,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-ynyl]-2(1H)-pentalenylidene]pentanoic acid', '(E)-5-((3aS,4R,5R,6aS)-5-Hydroxy-4-((3S,E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)hexahydropentalen-2(1H)-ylidene)pentanoic acid', '(Z)-5-((3aS,4R,5R,6aS)-5-hydroxy-4-((3S,E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)hexahydropentalen-2(1H)-ylidene)pentanoic acid', 'ILOPROST', 'Iloprost', '78919-13-8']	360.23006	3.541300000000003	both	mcedrug	pluskal_fda_drugs_5005_B5_id
GVEAYVLWDAFXET-XGHATYIMSA-N	GVEAYVLWDAFXET	CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1	pancuronium	"['pancuronium', 'Pavulon', 'Pancuronium dibromide', 'Pancuronium cation', 'UNII-J76UF062FS', 'J76UF062FS', '16974-53-1', 'CHEBI:7907', 'Bromide, Pancuronium', 'NA 97', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', 'Poncuronium bromide', 'pancuronium (cation)', '15500-66-0', '3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane', 'NSC293162', 'DTXSID7048405', 'Prestwick0_001034', 'Prestwick1_001034', 'Prestwick2_001034', 'Prestwick3_001034', 'PANCURONIUM [VANDF]', 'Lopac0_000887', 'BSPBio_001247', 'PANCURONIUM [WHO-DD]', ""Piperidinium, 1,1'-[(2.beta.,3.alpha.,5.alpha.,16.beta.,17.beta.)-3,17-bis(acetyloxy)androstane-2,16-diyl]bis[1-methyl-, dibromide"", 'SPBio_003098', 'BPBio1_001372', 'CHEMBL185073', 'GTPL4001', 'DTXCID5028378', 'SCHEMBL13790650', 'HMS2089M07', 'CCG-204969', 'DB01337', 'NCGC00023037-03', 'NCGC00023037-04', 'NCGC00023037-05', 'NCGC00023037-09', 'NCGC00023037-14', '1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium', ""Piperidinium, 1,1'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)androstane-2,16-diyl)bis(1-methyl-)"", 'AB00384328', 'NS00003523', 'C07551', 'AB00384328-09', 'AB00384328-10', 'AB00384328_11', 'Q424297', 'VECURONIUM BROMIDE IMPURITY B [EP IMPURITY]', ""1,1'-(3,17-Bis(acetyloxy)androstane-2,16-diyl)bis(1-methylpiperidinium)"", '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', ""1,1'-(3.ALPHA.,17.BETA.-DIHYDROXY-5.ALPHA.-ANDROSTAN-2.BETA.,16.BETA.-YLENE)BIS(1-METHYLPIPERIDINIUM) DIACETATE"", ""1,1'-(3alpha,17beta-DIHYDROXY-5alpha-ANDROSTAN-2beta,16beta-YLENE)BIS(1-METHYLPIPERIDINIUM) DIACETATE"", '1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl]-1-methylpiperidin-1-ium', ""PIPERIDINIUM, 1,1'-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)ANDROSTANE-2,16-DIYL)BIS(1-METHYL-"", ""Piperidinium, 1,1'-((2Beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)androstane-2,16-diyl)bis(1-methyl)-"", ""PIPERIDINIUM, 1,1'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-BIS(ACETYLOXY)ANDROSTANE-2,16-DIYL)BIS(1-METHYL-"", 'Pancuronium (dibromide)', 'pancuronium', 'Pancuronium (dibromide)', '15500-66-0']"	572.454211	6.110500000000007	missing	mcedrug	pluskal_fda_drugs_5005_B5_id
BZKPWHYZMXOIDC-UHFFFAOYSA-N	BZKPWHYZMXOIDC	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	acetazolamide	['acetazolamide', '59-66-5', 'Diamox', 'Acetamox', 'Nephramide', 'Glaupax', 'N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide', 'Acetazolamid', 'Defiltran', 'Phonurit', 'Donmox', 'Edemox', 'Didoc', 'Diuriwas', 'Cidamex', 'Diacarb', 'Diluran', 'Dehydratin', 'Natrionex', 'Nephramid', 'Diakarb', 'Diuramid', 'Diutazol', 'Duiramid', 'Eumicton', 'Fonurit', 'Vetamox', 'Glupax', 'SK-acetazolamide', '5-Acetamido-1,3,4-thiadiazole-2-sulfonamide', 'Acetazolamidum', 'Acetazoleamide', 'Acetozalamide', 'Diureticum-holzinger', 'Acetamidothiadiazolesulfonamide', 'Acetazolamida', 'Glaumox', 'Diamox Sequels', '4-Diamox', 'Atenezo', 'Carbonic Anhydrase Inhibitor No. 6063', '2-Acetylamino-1,3,4-thiadiazole-5-sulfonamide', 'Acetamide, N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]-', '2-Acetamido-5-sulfonamido-1,3,4-thiadiazole', 'Acetazolamidum [INN-Latin]', 'N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide', 'Acetazolamida [INN-Spanish]', 'CCRIS 5811', 'NSC 145177', 'HSDB 3002', '1,3,4-Thiadiazole-2-sulfonamide, 5-acetamido-', 'Carbonic anhydrase inhibitor 6063', 'EINECS 200-440-5', 'UNII-O3FX965V0I', '5-Acetamide-1,3,4-thiadiazole-2-sulfonamide', 'N-(5-(Aminosulfonyl)-1,3,4-thiadiazol-2-yl)acetamide', 'NSC-145177', 'O3FX965V0I', 'DTXSID7022544', 'CHEBI:27690', 'AI3-52458', 'Acetazolamide (Standard)', 'CHEMBL20', 'MFCD00003105', 'Diamox (TN)', 'Acetamide, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-', 'MLS000028435', 'DTXCID002544', 'Acetamide, N-(5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl)-', '5-acetylamino-1,3,4-thiadiazole-2-sulfonamide', 'Acetazolamide [USP:INN:BAN:JAN]', 'L 579486', 'NSC145177', 'CAS-59-66-5', 'NCGC00015074-10', 'Acetazolamine', 'Atenezol', 'SMR000058394', 'Acetazolamidum (INN-Latin)', 'Acetazolamida (INN-Spanish)', 'ACETAZOLAMIDE (MART.)', 'ACETAZOLAMIDE [MART.]', 'ACETAZOLAMIDE (USP-RS)', 'ACETAZOLAMIDE [USP-RS]', 'N-(5-[Aminosulfonyl]-1,3,4-thiadiazol-2-yl)acetamide', 'N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide', 'ACETAZOLAMIDE (EP IMPURITY)', 'ACETAZOLAMIDE [EP IMPURITY]', 'Acetazolamide (USP:INN:BAN:JAN)', 'ACETAZOLAMIDE (EP MONOGRAPH)', 'ACETAZOLAMIDE [EP MONOGRAPH]', 'ACETAZOLAMIDE (USP MONOGRAPH)', 'ACETAZOLAMIDE [USP MONOGRAPH]', 'Acetazolamide (AAZ)', 'SR-01000000065', 'N-(5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl)acetamide', 'Prestwick_4', '1azm', '1yda', '1ydb', '1ydd', '1zsb', '2xtk', '3czv', '3ucj', 'Acetazolamide, 5', 'Acerazolamide, AAZ', 'Acetazolamide, AAZ', 'Acetazolamide, AZA', 'Acetazolamide, AZM', 'ACETAZIDE', 'ATENAZOL', 'Spectrum_000018', '1jd0', '2h4n', '2uy4', '3dc3', '3hs4', '3ml5', '4g0c', 'Opera_ID_288', 'AZA2', 'Prestwick0_000003', 'Prestwick1_000003', 'Prestwick2_000003', 'Prestwick3_000003', 'Spectrum2_000082', 'Spectrum3_000284', 'Spectrum4_000139', 'Spectrum5_000738', 'Lopac-A-6011', 'ACETAZOLAMIDE [MI]', 'A 6011', 'ACETAZOLAMIDE [INN]', 'ACETAZOLAMIDE [JAN]', 'ACETAZOLAMIDE [HSDB]', 'Lopac0_000039', 'SCHEMBL23219', 'ACETAZOLAMIDE [VANDF]', 'BSPBio_000005', 'BSPBio_001788', 'KBioGR_000558', 'KBioSS_000358', 'MLS001148438', 'Acetazolamide Extended-Release', 'BIDD:GT0643', 'DivK1c_000017', 'SPECTRUM1500102', 'N-(5-Sulfamoyl-[1,3,4]thiadiazol-2-yl)-acetamide', 'SPBio_000004', 'SPBio_001926', 'ACETAZOLAMIDE [WHO-DD]', 'ACETAZOLAMIDE [WHO-IP]', 'BPBio1_000007', 'GTPL6792', 'Acetazolamide, >=99%, powder', 'SCHEMBL11049053', 'BDBM10880', 'BZKPWHYZMXOIDC-UHFFFAOYSA-', 'HMS500A19', 'HY-B0782R', 'KBio1_000017', 'KBio2_000358', 'KBio2_002926', 'KBio2_005494', 'KBio3_001288', 'Acetazolamide (JP17/USP/INN)', 'AMY3289', 'N-[5-(Aminosulfonyl)-1,3,4-thiadiozol-2-yl]-Acetamide', 'S01EC01', 'Acetazolamide, analytical standard', 'NINDS_000017', 'HMS1568A07', 'HMS1920A05', 'HMS2091G05', 'HMS2095A07', 'HMS2232G23', 'HMS3259I13', 'HMS3260G19', 'HMS3370P01', 'HMS3712A07', 'HMS3744A21', 'Pharmakon1600-01500102', 'WLN: T5NN DSJ CSZW EMV1', 'ACETAZOLAMIDE [ORANGE BOOK]', 'BCP29616', 'HY-B0782', 'Tox21_110078', 'Tox21_201559', 'Tox21_302773', 'Tox21_500039', 'CCG-38900', 'NSC755854', 's4506', 'ACETAZOLAMIDUM [WHO-IP LATIN]', 'AKOS000715163', 'Tox21_110078_1', 'CS-3568', 'DB00819', 'LP00039', 'NC00491', 'NSC-755854', 'SDCCGSBI-0050028.P005', 'IDI1_000017', 'NCGC00015074-01', 'NCGC00015074-02', 'NCGC00015074-03', 'NCGC00015074-04', 'NCGC00015074-05', 'NCGC00015074-06', 'NCGC00015074-07', 'NCGC00015074-08', 'NCGC00015074-09', 'NCGC00015074-11', 'NCGC00015074-12', 'NCGC00015074-14', 'NCGC00015074-15', 'NCGC00015074-17', 'NCGC00015074-22', 'NCGC00023455-03', 'NCGC00023455-04', 'NCGC00023455-05', 'NCGC00023455-06', 'NCGC00023455-07', 'NCGC00256374-01', 'NCGC00259108-01', 'NCGC00260724-01', 'AC-12779', 'AS-13169', 'SBI-0050028.P004', '2-Acetamido-5-sulfonamido-1,4-thiadiazole', '5-Acetamide-1,4-thiadiazole-2-sulfonamide', '5-Acetamido-1,3,4-thiadiazol-2-sulfonamide', 'AB00051906', 'CS-0694998', 'EU-0100039', 'NS00008947', '1,4-Thiadiazole-2-sulfonamide, 5-acetamido-', 'CARBONIC ANHYDRASE INHIBITOR NO 6063', 'C06805', 'D00218', 'D88526', 'EN300-119493', 'AB00051906_15', 'A832415', 'N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanamide', 'Q413690', 'Q-200579', 'Q-200580', 'SR-01000000065-2', 'SR-01000000065-4', 'SR-01000000065-6', '1,3,4-THIADIAZOLE-2-SULFONAMIDE, 5-ACETAMIDO', '2-ACETAMIDO-1,3,4-THIADIAZOLE-5-SULFONAMIDE', 'BRD-K43457670-001-22-9', 'BRD-K43457670-001-26-0', 'Z277559108', '(1z)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidic acid', 'Acetazolamide, European Pharmacopoeia (EP) Reference Standard', 'Acetazolamide, United States Pharmacopeia (USP) Reference Standard', 'Acetazolamide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Acetazolamide, Pharmaceutical Secondary Standard; Certified Reference Material', '124442-28-0', 'InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)', 'acetazolamide', 'Acetazolamide', '59-66-5']	221.988132	-1.34472	negative	mcedrug	pluskal_fda_drugs_5005_B5_id
CBQGYUDMJHNJBX-RTBURBONSA-N	CBQGYUDMJHNJBX	CCOc1ccccc1OC(c1ccccc1)C1CNCCO1	CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1	Reboxetine	['Reboxetine', '71620-89-8', '98769-81-4', 'Reboxetine [INN]', '105017-38-7', 'Norebox', '(2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine', '947S0YZ36I', 'Reboxetine (INN)', '(2r)-2-[(R)-(2-Ethoxyphenoxy)(Phenyl)methyl]morpholine', 'Reboxitine', 'Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-', '(R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morpholine', 'Morpholine, 2-((R)-(2-ethoxyphenoxy)phenylmethyl)-, (2R)-rel-', 'Reboxetine [INN:BAN]', 'UNII-947S0YZ36I', 'R,R-reboxetine', 'Reboxe- tine', 'HSDB 7701', 'Edronax (TN)', '(R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morpholine methanesulfonate', '2-[(2-ethoxyphenoxy)-phenyl-methyl]morpholine', 'Morpholine, 2-[(2-ethoxyphenoxy)phenylmethyl]-, (R*,R*)-', 'REBOXETINE [MI]', 'REBOXETINE [HSDB]', 'REBOXETINE [VANDF]', '(R,R)-(-)-Reboxetine', 'REBOXETINE [WHO-DD]', 'SCHEMBL34533', 'CHEMBL383921', 'DTXSID1048257', 'CHEBI:135342', 'BDBM388642', 'DTXSID401315414', 'BCP12060', 'AKOS015966368', 'DB00234', 'AS-56251', 'HY-14560', 'US9944618, Compound ID No. 178', 'CS-0003444', 'D08472', 'D95753', 'AB00920697_06', 'A837261', 'EN300-19659906', '(+/-)-(2R*)-2-((.ALPHA.R*)-.ALPHA.-(O-ETHOXYPHENOXY)BENZYL)MORPHOLINE', '41X', 'Reboxetine (mesylate)', '98769-84-7', 'Reboxetine', 'Reboxetine (mesylate)', '98769-84-7']	313.167794	2.21427	positive	mcedrug	pluskal_fda_drugs_5005_B5_id
CBGUOGMQLZIXBE-XGQKBEPLSA-N	CBGUOGMQLZIXBE	CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	CLOBETASOL PROPIONATE	['CLOBETASOL PROPIONATE', '25122-46-7', 'Clobetasol 17-propionate', 'Clobex', 'Dermovate', 'Temovate', 'Embeline', 'Clobesol', 'Cormax', 'Olux', 'Temovate E', 'Olux-E', 'Dermoxinale', 'Butavate', 'Dermoval', 'Yugofin', 'Impoyz', 'Psorex', 'CCI 4725', 'GR 2/925', 'clobetasol 17-propanoate', 'Clobetasolpropionate', 'Olux E', 'Clobestasol propionate', 'Clobetasol propionate gel', 'Clobetasol-17-propionate', 'CCI-4725', 'CGP 9555', '[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate', 'EINECS 246-634-3', 'IMPEKLO', '21-Chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate', 'CLOBETASOL PROPIONATE (EMOLLIENT)', 'MLS000028708', 'DTXSID6045907', 'Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (11beta,16beta)-', 'CHEBI:31414', 'Clobetasol propionate E', 'UNII-779619577M', 'NSC-758634', 'Embeline E', 'SMR000058745', 'MLS001076345', 'DTXCID4025907', 'MFCD00058499', '779619577M', 'NSC 758634', '21-Chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione (11beta,16beta)-', 'Clobetasol propionate [USAN:USP:JAN]', 'GR-2/925', 'C25H32ClFO5', '21-chloro-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate', '21-Chloro-9-fluoro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate', 'Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-beta,17-dihydroxy-16-beta-methyl-, 17-propionate', 'CLOBETASOL PROPIONATE (MART.)', 'CLOBETASOL PROPIONATE [MART.]', 'CLOBETASOL PROPIONATE (USP-RS)', 'CLOBETASOL PROPIONATE [USP-RS]', 'Clobetasol propionate (USAN:USP:JAN)', 'CLOBETASOL PROPIONATE (USP IMPURITY)', 'CLOBETASOL PROPIONATE [USP IMPURITY]', 'CLOBETASOL PROPIONATE (USP MONOGRAPH)', 'CLOBETASOL PROPIONATE [USP MONOGRAPH]', 'Clobetasol 17 Propionate', 'Clobetavix', 'Clarelux', 'Clodan', 'NCGC00095078-01', 'Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (11.beta.,16.beta.)-', 'clobetasol-propionate', 'CAS-25122-46-7', 'Clobex (TN)', 'Cormax (TN)', 'Olux (TN)', 'TemovateScalp Application', 'Opera_ID_1470', 'Clobetasol Propionate Cream', 'SCHEMBL3997', 'cid_32798', 'Tovet (emollient formulation)', 'GTPL7062', 'CCl 4725', 'CHEMBL1159650', 'BDBM39347', 'CGP9555', 'CBGUOGMQLZIXBE-XGQKBEPLSA-N', 'Clobetasol Propionate (Emmolient)', 'CLOBETASOL PROPIONATE [MI]', 'HMS2090A04', 'HMS2230H08', 'HMS3259A10', 'HMS3714M04', 'Clobetasol propionate (JP17/USP)', 'CLOBETASOL PROPIONATE [JAN]', 'Clobetasol Propionate, Hydrocolloid', 'Tovet Foam (Emollient Formulation)', 'BCP04125', 'CLOBETASOL PROPIONATE [USAN]', 'Clobetasol Propionate USP, 0.05%', 'Tox21_111414', 'AM9637', 'CLOBETASOL PROPIONATE [VANDF]', 's2584', 'AKOS015951278', 'CLOBETASOL PROPIONATE [WHO-DD]', 'Tox21_111414_1', 'BCP9000539', 'CCG-220781', 'CLOBETASOL 17-PROPIONATE [MI]', 'DB01013', 'NC00551', 'Clobetasol Propionate Ointment, 0.05%', 'clobetasol propionateemollient formulation', 'NCGC00023373-03', 'NCGC00023373-04', 'AC-17990', 'AS-12555', 'Clobetasol Propionate Cream USP, 0.05%', 'Clobetasol propionate, analytical standard', 'CPD000058745', 'HY-13600', 'BCP0726000094', 'CLOBETASOL PROPIONATE [ORANGE BOOK]', 'C2612', 'Clobetasol Propionate Ointment USP, 0.05%', 'NS00000111', 'D01272', 'D94623', 'AB00383081-10', 'AB00383081_11', 'EN300-7480850', 'Q421637', 'SR-01000000280', 'SR-01000000280-4', 'BRD-K10799896-001-10-6', 'BRD-K10799896-001-26-2', 'Clobetasol propionate, European Pharmacopoeia (EP) Reference Standard', 'Clobetasol propionate, United States Pharmacopeia (USP) Reference Standard', 'Clobetasol for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Clobetasol Propionate Cream USP, 0.05%Clobetasol Propionate Cream USP, 0.05%', 'Clobetasol Propionate, Pharmaceutical Secondary Standard; Certified Reference Material', '(11b,16b)-21-Chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione', '(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-1-(2-chloroacetyl)-9b-fluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate', '(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate', '21-Chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propanoate', '21-Chloro-9alpha-fluoro-11beta,17alpha-dihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione 17-Propionate', 'CGP9555 pound>> CCl 4725 pound>>CGP 9555 pound>> CCl4725 pound>>CGP-9555 pound>> CCl-4725', 'XRD', 'CLOBETASOL PROPIONATE', 'Clobetasol propionate', '25122-46-7']	466.19223	4.103100000000003	both	mcedrug	pluskal_fda_drugs_5005_B5_id
WNTYBHLDCKXEOT-UHFFFAOYSA-N	WNTYBHLDCKXEOT	CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1	CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1	ACETOPHENAZINE	['ACETOPHENAZINE', '2751-68-0', 'Acetophenazinum', 'Acetophenazine [INN]', '1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone', 'CHEBI:2401', 'Acephenazinum', '8620H6K4QH', 'Acetophenazina', '1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone', 'Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-', 'Acetophenazinum [INN-Latin]', 'Acetophenazina [INN-Spanish]', '1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one', 'Ethanone, 1-[10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-10H-phenothiazin-2-yl]-', 'NCGC00181120-01', 'UNII-8620H6K4QH', '1-(10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)ethanone', '10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone', 'Ketone, 10-(3-(4-(2-hydroxyethyl-1-piperazinyl)propyl)phenothiazin-2-yl methyl', 'ACETOPHENAZINE [MI]', 'CHEMBL1085', 'SCHEMBL94266', 'ACETOPHENAZINE [VANDF]', 'ACETOPHENAZINE [WHO-DD]', 'DTXSID2022547', 'BDBM82475', 'WNTYBHLDCKXEOT-UHFFFAOYSA-N', 'NSC_17676', 'DB01063', 'Ketone, 10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]phenothiazin-2-yl methyl', 'NCGC00181120-02', 'TS-09225', 'CAS_5714-00-1', 'HY-116916', 'CS-0066801', 'NS00046140', 'C06807', '5-(HYDROXYMETHYL)-3-PYRIDINYLBORONICACID', 'EN300-19767181', 'L000816', 'Q4673284', '1-(10-(3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl)-10H-phenothiazin-2-yl)ethanone #', 'Acetophenazine (dimaleate)', '5714-00-1', 'ACETOPHENAZINE', 'Acetophenazine (dimaleate)', '5714-00-1']	411.198048	2.459950000000001	positive	mcedrug	pluskal_fda_drugs_5005_B5_id
XPCTZQVDEJYUGT-UHFFFAOYSA-N	XPCTZQVDEJYUGT	Cc1c(O)c(=O)cco1	Cc1c(O)c(=O)cco1	MALTOL	['MALTOL', '118-71-8', '3-Hydroxy-2-methyl-4-pyrone', '3-Hydroxy-2-methyl-4H-pyran-4-one', 'Larixinic acid', 'Palatone', 'Larixic acid', 'Talmon', 'Vetol', 'Veltol', 'Corps praline', '4H-Pyran-4-one, 3-hydroxy-2-methyl-', '3-hydroxy-2-methylpyran-4-one', '2-Methyl pyromeconic acid', '2-Methylpyromeconic acid', '2-Methyl-3-hydroxy-4-pyrone', '2-Methyl-3-hydroxypyrone', 'Maltol (natural)', '3-Hydroxy-2-methyl-gamma-pyrone', '2-Methyl-3-oxy-gamma-pyrone', 'FEMA No. 2656', '3-Hydroxy-2-methylpyrone', '3-Hydroxy-2-methyl-pyran-4-one', 'MFCD00006578', 'NSC 2829', '2-methyl-3-hydroxy-4-pyranone', '3-Hydroxy-2-methyl-4-pyranone', 'CHEBI:69438', 'NSC2829', '3-Hydroxy-2-methyl-1,4-pyrone', 'Ins no.636', 'NSC-2829', '3-Hydroxy-2-methyl-.gamma.-pyrone', 'NSC-404458', 'Ins-636', 'MLS000069412', '3A9RD92BS4', 'DTXSID0025523', '5-Hydroxy-6-methyl-4H-pyran-4-one', 'Maltol (3-Hydroxy-2-methyl-4-pyrone)', 'E636', 'SMR000059093', 'E-636', 'DTXCID305523', 'WLN: T6O DVJ B1 CQ', 'CAS-118-71-8', 'Maltol [NF]', 'CCRIS 3467', 'EINECS 204-271-8', 'BRN 0112169', 'UNII-3A9RD92BS4', 'Methylmaltol', 'methyl maltol', 'Laricinic acid', 'AI3-18547', '3-Hydroxy-2-methyl-4-pyrone; 3-Hydroxy-2-methyl-pyran-4-one; Maltol; Deferiprone Impurity B', 'Spectrum_001419', 'Opera_ID_338', 'SpecPlus_000443', 'MALTOL [FHFI]', 'MALTOL [INCI]', 'MALTOL [FCC]', 'MALTOL [USP-RS]', 'Spectrum2_001795', 'Spectrum3_001351', 'Spectrum4_001871', 'Spectrum5_000462', 'MALTOL [II]', 'MALTOL [MI]', 'MALTOL [MART.]', 'bmse000538', 'Maltol, analytical standard', 'SCHEMBL4815', '3-Hydroxy-2-pyran-4-one', 'BSPBio_003161', 'KBioGR_002365', 'KBioSS_001899', 'SPECTRUM310025', '5-18-01-00114 (Beilstein Handbook Reference)', 'MLS001424145', 'MLS002415738', '3-Hydroxy-2-methyl-g-pyrone', 'CHEMBL31422', 'DivK1c_006539', '3-hydroxy-2-methylpyr-4-one', 'SPBio_001749', 'QSPL 180', '2-Methyl-3-oxy-.gamma.-pyrone', '3-hydroxy-2-methyl-4-oxopyrane', '3-hydroxyl-2-methyl-4-pyranone', 'FEMA 2656', 'HSDB 8320', 'KBio1_001483', 'KBio2_001899', 'KBio2_004467', 'KBio2_007035', 'KBio3_002381', 'XPCTZQVDEJYUGT-UHFFFAOYSA-', '3-hydroxy-2-methyl-gamma -pyrone', 'HMS2052K09', 'HMS3394K09', 'KUC106764N', 'STR01642', 'Tox21_202215', 'Tox21_300118', 'BDBM50227434', 'CCG-38443', 'Maltol, natural, >=98.5%, FG', 'NSC404458', 's4940', '2-methyl-3-hydroxy-4H-pyran-4-one', 'Maltol, >=99.0%, FCC, FG', '3-Hydroxy-2-methyl-4-pyrone, 99%', 'AKOS005607790', 'CS-W013504', 'HY-W012788', 'NC00350', 'PS-4578', 'SDCCGMLS-0066563.P001', 'NCGC00091223-01', 'NCGC00091223-02', 'NCGC00091223-03', 'NCGC00091223-04', 'NCGC00091223-05', 'NCGC00178231-01', 'NCGC00254046-01', 'NCGC00259764-01', 'BP-11468', 'KSC-11-228-8', 'NCI60_002320', 'SY011358', 'AM20080119', 'FT-0615804', 'M0673', 'NS00012803', 'EN300-93557', 'A804081', 'Q420648', 'SR-01000712383', 'SR-01000712383-3', 'W-108539', 'BRD-K40619305-001-12-1', 'Z1255382969', 'Maltol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3', 'Ferric maltol', '33725-54-1', 'Iron (III) maltol', 'st10', 'iron maltol', 'MA10QYF1Z0', 'Ferric maltol [INN]', 'Ferric maltol [USAN]', 'UNII-MA10QYF1Z0', 'iron(3+);2-methyl-4-oxopyran-3-olate', 'ST10-021', 'Iron(III) 2-methyl-4-oxo-4H-pyran-3-olate', 'ST-10', 'Iron, tris(3-hydroxy-2-methyl-4H-pyran-4-onato-O3,O4)-', 'Feraccru', 'maltol ferrico', 'maltol ferrique', 'ferricum maltolum', 'TRIS(3-(HYDROXY-kappaO)-2-METHYL-4H-PYRAN-4-ONATO-kappaO4)IRON(III)', 'Tris[3-(hydroxy-kappaO)-2-methyl-4H-pyran-4-onato-kappaO4]iron(III)', 'Feraccru (TN)', 'ACCRUFER', 'FERRIC MALTOL [MI]', 'Ferric maltol (USAN/INN)', 'Ferric maltol [USAN:INN]', 'FERRIC MALTOL [WHO-DD]', 'B03AB10', 'FERRIC MALTOL [ORANGE BOOK]', 'WHO 9974', 'DB15598', 'Iron(III)2-methyl-4-oxo-4H-pyran-3-olate', 'D10833', 'E83926', 'Q27283748', 'IRON, TRIS(3-(HYDROXY-kappaO)-2-METHYL-4H-PYRAN-4-ONATO-kappaO4)-', 'IRON, TRIS(3-(HYDROXY-.KAPPA.O)-2-METHYL-4H-PYRAN-4-ONATO-.KAPPA.O4)-', 'MALTOL', 'Ferric maltol', '33725-54-1']	126.031694	1.03659	positive	mcedrug	pluskal_fda_drugs_5005_B5_id
YZMCKZRAOLZXAZ-UHFFFAOYSA-N	YZMCKZRAOLZXAZ	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	SULFISOMIDINE	['SULFISOMIDINE', 'Sulfaisodimidine', 'sulfisomidin', '515-64-0', 'Sulphasomidine', 'Sulfasomidine', '4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide', 'Sulfadimetine', 'Sulfamethin', 'Sulfaisodimerazine', 'Solfisomidina', 'Elkosin', 'Domian', 'Sulfaisodimidinum', 'Aristamid', 'Aristogyn', 'Elcosine', 'Elkosine', 'Elkosil', 'Erycon', 'Mefenal', '4-Sulfa-2,6-dimethylpyrimidine', '2,4-Dimethyl-6-sulfanilamidopyrimidine', '2,6-Dimethyl-4-sulfanilamidopyrimidine', '4-Sulfanilamido-2,6-dimethylpyrimidine', '6-Sulfanilamido-2,4-dimethylpyrimidine', 'Sulfisomidine [JAN]', '6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine', '6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine', '6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethyl-4-pyrimidinyl)-', 'CHEBI:32166', 'N(sup 1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide', 'N1-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide', 'W03L3ODK6E', '(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin', 'Sulfaisomidine', 'DTXSID1046390', 'N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide', 'Sulfisomidine (JAN)', '(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine', 'Sulfanilamide, N(sup 1)-(2,6-dimethyl-4-pyrimidinyl)-', 'NCGC00164492-01', 'Sulfisomidina', 'Sulfisomidinum', '4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide', 'Isosulf', 'Sulfisomidine 100 microg/mL in Acetonitrile', 'DTXCID9026390', 'Solfisomidina [DCIT]', 'Benzenesulfonamide, 4-amino-N-(2,6-dimethyl-4-pyrimidinyl)-(9CI)', 'Sulfisomidinum [INN-Latin]', 'Sulfisomidina [INN-Spanish]', 'CAS-515-64-0', 'EINECS 208-204-3', 'UNII-W03L3ODK6E', 'BRN 0261305', 'Aristamide', 'Elcosin', 'Domain', 'AI3-50168', 'Sulfisomidine [INN:BAN:JAN]', 'Sulfisomidine (TN)', '(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin [German]', 'sulfamethin;sulfaisodimidine', 'SULFISOMIDINE [MI]', 'SULFISOMIDINE [INN]', 'Oprea1_339670', 'SCHEMBL34791', '5-25-10-00216 (Beilstein Handbook Reference)', 'MLS004773916', 'SULFISOMIDINE [MART.]', 'SULFISOMIDINE [WHO-DD]', 'CHEMBL485696', 'YZMCKZRAOLZXAZ-UHFFFAOYSA-', 'SULFISOMIDINE [EP IMPURITY]', 'HY-B1784', 'Tox21_112130', 'BDBM50548727', 'MFCD00010567', 's5291', 'AKOS000119092', 'Tox21_112130_1', 'CCG-267227', 'CS-7658', 'DB13283', 'SB58524', 'NCGC00164492-02', 'NCGC00164492-03', 'NCGC00186655-01', 'AS-10637', 'SMR001346487', 'NS00010357', 'S0362', 'EN300-19077', 'A12593', 'D01526', 'Sulfisomidin, VETRANAL(TM), analytical standard', 'SR-01000940235', 'Q6577315', 'SR-01000940235-2', 'F1716-0354', 'Z104472628', 'InChI=1/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)', 'SULFISOMIDINE', 'Sulfisomidin', '515-64-0']	278.083747	0.4977899999999996	both	mcedrug	pluskal_fda_drugs_5005_B5_id
MDSQOJYHHZBZKA-GBXCKJPGSA-N	MDSQOJYHHZBZKA	CCOC(=O)C(N)Cc1ccc(-c2cc(OC(c3c(-n4ccc(C)n4)cc(Cl)cc3)C(F)(F)F)nc(N)n2)cc1	CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3c(-n4ccc(C)n4)cc(Cl)cc3)C(F)(F)F)nc(N)n2)cc1	TELOTRISTAT ETHYL	['TELOTRISTAT ETHYL', '1033805-22-9', 'LX1606', 'LX 1606', 'LX-1606', 'Xermelo', 'LX 1032', 'Telotristat ethyl [USAN]', '(S)-Ethyl 2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate', 'LX-1032', 'UNII-8G388563M7', 'LX1032', '8G388563M7', 'ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate', 'ethyl (S)-2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate', 'Telotristat ethyl (USAN)', 'LX-1606 Hippurate', 'Telotristat Etiprate (LX 1606 Hippurate)', 'ETHYL 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINATE', 'L-PHENYLALANINE, 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)-4-PRYRIMIDINYL)-, ETHYL ESTER', 'telotristat-ethyl', 'Xermelo (TN)', 'SCHEMBL610588', 'TELOTRISTAT ETHYL [MI]', 'GTPL9490', 'CHEMBL2105695', 'EX-A322', 'BDBM445704', 'DTXSID001102271', 'TELOTRISTAT ETHYL [WHO-DD]', 'AMY38688', 'HY-13055A', 'LX1606LX1606', 'MFCD18251583', 'AKOS030230308', 'BCP9000866', 'DB12095', 'US10683309, Example LX1606', 'NCGC00390241-01', 'NCGC00390241-07', 'AS-35061', 'NS00072568', 'D09974', 'EN300-20602840', 'J-524318', 'Q27270371', 'ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate', 'Telotristat etiprate', '1137608-69-5', 'LX1606 Hippurate', 'LX 1606 Hippurate', 'LX1032 hippurate', 'Telotristat ethyl hippurate', 'Telotristat etiprate [USAN]', 'UNII-3T25U84H4U', '3T25U84H4U', 'LX1606 (Hippurate)', '1137608-69-5 (etiprate)', 'LX 1032 HIPPURATE', 'LX-1032 HIPPURATE', 'Telotristat etiprate (USAN)', '(S)-ethyl 2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate 2-benzamidoacetate .', '4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-L-phenylalanine ethyl ester N-benzoylglycine salt', 'C36H35ClF3N7O6', 'CHEMBL3348963', 'TELOTRISTAT ETIPRATE [MI]', '2-benzamidoacetic acid;ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate', 'AMY38702', 'EX-A1619', 's2173', 'TELOTRISTAT ETIPRATE [WHO-DD]', 'AKOS027250730', 'CCG-270440', 'CS-0429', 'NCGC00346476-01', '(S)-Ethyl 2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate Hippurate', '4-[2-Amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidi', 'AC-30898', 'HY-13055', 'MS-31329', 'TELOTRISTAT ETIPRATE [ORANGE BOOK]', 'SW219281-1', 'D09975', 'Q27257995', '2-benzamidoacetic acid, ((S)-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)-1-ethoxy-1-oxopropan-2-yl)amide salt', 'ETHYL 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINATE N-BENZOYLGLYCINATE (1:1)', 'TELOTRISTAT ETHYL', 'Telotristat etiprate', '1137608-69-5']	574.170701	3.4114400000000007	positive	mcedrug	pluskal_fda_drugs_5005_B6_id
BZKPWHYZMXOIDC-UHFFFAOYSA-N	BZKPWHYZMXOIDC	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	acetazolamide	['acetazolamide', '59-66-5', 'Diamox', 'Acetamox', 'Nephramide', 'Glaupax', 'N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide', 'Acetazolamid', 'Defiltran', 'Phonurit', 'Donmox', 'Edemox', 'Didoc', 'Diuriwas', 'Cidamex', 'Diacarb', 'Diluran', 'Dehydratin', 'Natrionex', 'Nephramid', 'Diakarb', 'Diuramid', 'Diutazol', 'Duiramid', 'Eumicton', 'Fonurit', 'Vetamox', 'Glupax', 'SK-acetazolamide', '5-Acetamido-1,3,4-thiadiazole-2-sulfonamide', 'Acetazolamidum', 'Acetazoleamide', 'Acetozalamide', 'Diureticum-holzinger', 'Acetamidothiadiazolesulfonamide', 'Acetazolamida', 'Glaumox', 'Diamox Sequels', '4-Diamox', 'Atenezo', 'Carbonic Anhydrase Inhibitor No. 6063', '2-Acetylamino-1,3,4-thiadiazole-5-sulfonamide', 'Acetamide, N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]-', '2-Acetamido-5-sulfonamido-1,3,4-thiadiazole', 'Acetazolamidum [INN-Latin]', 'N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide', 'Acetazolamida [INN-Spanish]', 'CCRIS 5811', 'NSC 145177', 'HSDB 3002', '1,3,4-Thiadiazole-2-sulfonamide, 5-acetamido-', 'Carbonic anhydrase inhibitor 6063', 'EINECS 200-440-5', 'UNII-O3FX965V0I', '5-Acetamide-1,3,4-thiadiazole-2-sulfonamide', 'N-(5-(Aminosulfonyl)-1,3,4-thiadiazol-2-yl)acetamide', 'NSC-145177', 'O3FX965V0I', 'DTXSID7022544', 'CHEBI:27690', 'AI3-52458', 'Acetazolamide (Standard)', 'CHEMBL20', 'MFCD00003105', 'Diamox (TN)', 'Acetamide, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-', 'MLS000028435', 'DTXCID002544', 'Acetamide, N-(5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl)-', '5-acetylamino-1,3,4-thiadiazole-2-sulfonamide', 'Acetazolamide [USP:INN:BAN:JAN]', 'L 579486', 'NSC145177', 'CAS-59-66-5', 'NCGC00015074-10', 'Acetazolamine', 'Atenezol', 'SMR000058394', 'Acetazolamidum (INN-Latin)', 'Acetazolamida (INN-Spanish)', 'ACETAZOLAMIDE (MART.)', 'ACETAZOLAMIDE [MART.]', 'ACETAZOLAMIDE (USP-RS)', 'ACETAZOLAMIDE [USP-RS]', 'N-(5-[Aminosulfonyl]-1,3,4-thiadiazol-2-yl)acetamide', 'N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide', 'ACETAZOLAMIDE (EP IMPURITY)', 'ACETAZOLAMIDE [EP IMPURITY]', 'Acetazolamide (USP:INN:BAN:JAN)', 'ACETAZOLAMIDE (EP MONOGRAPH)', 'ACETAZOLAMIDE [EP MONOGRAPH]', 'ACETAZOLAMIDE (USP MONOGRAPH)', 'ACETAZOLAMIDE [USP MONOGRAPH]', 'Acetazolamide (AAZ)', 'SR-01000000065', 'N-(5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl)acetamide', 'Prestwick_4', '1azm', '1yda', '1ydb', '1ydd', '1zsb', '2xtk', '3czv', '3ucj', 'Acetazolamide, 5', 'Acerazolamide, AAZ', 'Acetazolamide, AAZ', 'Acetazolamide, AZA', 'Acetazolamide, AZM', 'ACETAZIDE', 'ATENAZOL', 'Spectrum_000018', '1jd0', '2h4n', '2uy4', '3dc3', '3hs4', '3ml5', '4g0c', 'Opera_ID_288', 'AZA2', 'Prestwick0_000003', 'Prestwick1_000003', 'Prestwick2_000003', 'Prestwick3_000003', 'Spectrum2_000082', 'Spectrum3_000284', 'Spectrum4_000139', 'Spectrum5_000738', 'Lopac-A-6011', 'ACETAZOLAMIDE [MI]', 'A 6011', 'ACETAZOLAMIDE [INN]', 'ACETAZOLAMIDE [JAN]', 'ACETAZOLAMIDE [HSDB]', 'Lopac0_000039', 'SCHEMBL23219', 'ACETAZOLAMIDE [VANDF]', 'BSPBio_000005', 'BSPBio_001788', 'KBioGR_000558', 'KBioSS_000358', 'MLS001148438', 'Acetazolamide Extended-Release', 'BIDD:GT0643', 'DivK1c_000017', 'SPECTRUM1500102', 'N-(5-Sulfamoyl-[1,3,4]thiadiazol-2-yl)-acetamide', 'SPBio_000004', 'SPBio_001926', 'ACETAZOLAMIDE [WHO-DD]', 'ACETAZOLAMIDE [WHO-IP]', 'BPBio1_000007', 'GTPL6792', 'Acetazolamide, >=99%, powder', 'SCHEMBL11049053', 'BDBM10880', 'BZKPWHYZMXOIDC-UHFFFAOYSA-', 'HMS500A19', 'HY-B0782R', 'KBio1_000017', 'KBio2_000358', 'KBio2_002926', 'KBio2_005494', 'KBio3_001288', 'Acetazolamide (JP17/USP/INN)', 'AMY3289', 'N-[5-(Aminosulfonyl)-1,3,4-thiadiozol-2-yl]-Acetamide', 'S01EC01', 'Acetazolamide, analytical standard', 'NINDS_000017', 'HMS1568A07', 'HMS1920A05', 'HMS2091G05', 'HMS2095A07', 'HMS2232G23', 'HMS3259I13', 'HMS3260G19', 'HMS3370P01', 'HMS3712A07', 'HMS3744A21', 'Pharmakon1600-01500102', 'WLN: T5NN DSJ CSZW EMV1', 'ACETAZOLAMIDE [ORANGE BOOK]', 'BCP29616', 'HY-B0782', 'Tox21_110078', 'Tox21_201559', 'Tox21_302773', 'Tox21_500039', 'CCG-38900', 'NSC755854', 's4506', 'ACETAZOLAMIDUM [WHO-IP LATIN]', 'AKOS000715163', 'Tox21_110078_1', 'CS-3568', 'DB00819', 'LP00039', 'NC00491', 'NSC-755854', 'SDCCGSBI-0050028.P005', 'IDI1_000017', 'NCGC00015074-01', 'NCGC00015074-02', 'NCGC00015074-03', 'NCGC00015074-04', 'NCGC00015074-05', 'NCGC00015074-06', 'NCGC00015074-07', 'NCGC00015074-08', 'NCGC00015074-09', 'NCGC00015074-11', 'NCGC00015074-12', 'NCGC00015074-14', 'NCGC00015074-15', 'NCGC00015074-17', 'NCGC00015074-22', 'NCGC00023455-03', 'NCGC00023455-04', 'NCGC00023455-05', 'NCGC00023455-06', 'NCGC00023455-07', 'NCGC00256374-01', 'NCGC00259108-01', 'NCGC00260724-01', 'AC-12779', 'AS-13169', 'SBI-0050028.P004', '2-Acetamido-5-sulfonamido-1,4-thiadiazole', '5-Acetamide-1,4-thiadiazole-2-sulfonamide', '5-Acetamido-1,3,4-thiadiazol-2-sulfonamide', 'AB00051906', 'CS-0694998', 'EU-0100039', 'NS00008947', '1,4-Thiadiazole-2-sulfonamide, 5-acetamido-', 'CARBONIC ANHYDRASE INHIBITOR NO 6063', 'C06805', 'D00218', 'D88526', 'EN300-119493', 'AB00051906_15', 'A832415', 'N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanamide', 'Q413690', 'Q-200579', 'Q-200580', 'SR-01000000065-2', 'SR-01000000065-4', 'SR-01000000065-6', '1,3,4-THIADIAZOLE-2-SULFONAMIDE, 5-ACETAMIDO', '2-ACETAMIDO-1,3,4-THIADIAZOLE-5-SULFONAMIDE', 'BRD-K43457670-001-22-9', 'BRD-K43457670-001-26-0', 'Z277559108', '(1z)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidic acid', 'Acetazolamide, European Pharmacopoeia (EP) Reference Standard', 'Acetazolamide, United States Pharmacopeia (USP) Reference Standard', 'Acetazolamide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Acetazolamide, Pharmaceutical Secondary Standard; Certified Reference Material', '124442-28-0', 'InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)', 'Acetazolamide (sodium)', 'SCHEMBL40812', 'HY-B0782A', 'CS-0030886', '1424-27-7', 'acetazolamide', 'Acetazolamide (sodium)', '1424-27-7']	221.988132	-1.34472	negative	mcedrug	pluskal_fda_drugs_5005_B6_id
FTLDJPRFCGDUFH-UHFFFAOYSA-N	FTLDJPRFCGDUFH	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1	Oxethazaine	"['Oxethazaine', 'Oxetacaine', '126-27-2', 'Oxethacaine', 'Mucaine', 'Oxaethacainum', 'Betalgil', 'Strocain', 'Oxetacaine [INN]', 'Wy-806', ""Acetamide, 2,2'-((2-hydroxyethyl)imino)bis(N-(1,1-dimethyl-2-phenylethyl)-N-methyl-"", ""Acetamide, 2,2'-[(2-hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methyl-"", 'NSC-758444', 'CHEMBL127592', 'IP8QT76V17', 'DTXSID0025818', 'CHEBI:31947', 'Oxetacaine (INN)', ""2,2'-((2-Hydroxyethyl)imino)bis(N-(1,1-dimethyl-2-phenylethyl)-N-methylacetamide)"", '2-[2-hydroxyethyl-[2-[methyl-(2-methyl-1-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide', 'NCGC00016382-01', 'CAS-126-27-2', 'DTXCID605818', 'Oxethacaina [Italian]', 'Milzine', 'Oxetacainum [INN-Latin]', 'Oxetacaina [INN-Spanish]', 'CCRIS 4692', 'SR-05000001851', 'EINECS 204-780-5', 'FH 099', 'WY 806', 'Oxethazaine [USAN:JAN]', 'BRN 2404063', 'UNII-IP8QT76V17', 'Prestwick_767', 'Spectrum_001657', '2-Di(N-methyl-N-phenyl-tert-butyl-carbamoylmethyl)aminoethanol', 'OXETHAZAINE [MI]', 'Prestwick0_000058', 'Prestwick1_000058', 'Prestwick2_000058', 'Prestwick3_000058', 'Spectrum2_001987', 'Spectrum3_001751', 'Spectrum4_000202', 'Spectrum5_001269', 'OXETHAZAINE [JAN]', 'N,N-Bis(N-methyl-N-phenyl-tert-butylacetamido)-beta-hydroxyethylamine', 'OXETHAZAINE [USAN]', 'cid_4621', 'OXETACAINE [MART.]', ""2,2'-((2-Hydroxyethyl)imino)bis(N-(alpha,alpha-dimethylphenethyl)-N-methylacetamide)"", 'OXETACAINE [WHO-DD]', 'Oxethazaine (JP17/USAN)', 'SCHEMBL24489', 'BSPBio_000215', 'BSPBio_003482', 'KBioGR_000803', 'KBioSS_002137', '4-12-00-02822 (Beilstein Handbook Reference)', 'MLS002154188', 'DivK1c_000715', 'SPECTRUM1503279', 'SPBio_002136', 'SPBio_002173', 'BPBio1_000237', 'Oxethazaine, analytical standard', 'HMS502D17', 'KBio1_000715', 'KBio2_002137', 'KBio2_004705', 'KBio2_007273', 'KBio3_002702', 'FTLDJPRFCGDUFH-UHFFFAOYSA-N', 'NINDS_000715', 'HMS1568K17', 'HMS1922A04', 'HMS2093C15', 'HMS2095K17', 'HMS2236A03', 'HMS3370M13', 'HMS3712K17', 'HMS3885P21', 'Pharmakon1600-01503279', 'BCP07626', 'HY-B0955', 'Tox21_110407', 'BDBM50017672', 'CCG-39525', 'NSC758444', 'AKOS024284189', 'Tox21_110407_1', 'CS-4432', 'DB12532', 'NSC 758444', ""Acetamide, 2,2'-((2-hydroxyethyl)imino)bis(N-(alpha,alpha-dimethylphenethyl)-N-methyl-"", 'IDI1_000715', 'NCGC00016382-02', 'NCGC00016382-03', 'NCGC00016382-04', 'NCGC00016382-07', 'NCGC00016382-09', 'NCGC00095039-01', 'NCGC00095039-02', 'NCGC00095039-03', '1ST10514', 'MS-28631', 'N-(1,1-dimethyl-2-phenyl-ethyl)-2-[[2-[(1,1-dimethyl-2-phenyl-ethyl)-methyl-amino]-2-oxo-ethyl]-(2-hydroxyethyl)amino]-N-methyl-acetamide', 'SMR001233479', 'SBI-0051816.P002', 'AB00052348', 'FT-0603332', 'NS00010381', 'SW196906-3', 'D01152', 'AB00052348_08', 'AB00052348_09', 'EN300-26506802', 'J-005353', 'Q2412605', 'SR-05000001851-1', 'SR-05000001851-3', 'BRD-K56940463-001-05-4', 'BRD-K56940463-001-08-8', '2-Hydroxyethyliminobis(N-[alpha,alpha-dimethylphenethyl]-N-methylacetamide)', ""2,2'-(2-hydroxyethylazanediyl)bis(N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide)"", ""2,2'-((2-HYDROXYETHYL)IMINO)BIS(N-(.ALPHA.,.ALPHA.-DIMETHYLPHENETHYL)-N-METHYLACETAMIDE)"", '2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide', 'N-(1,1-Dimethyl-2-phenyl-ethyl)-2-[{[(1,1-dimethyl-2-phenyl-ethyl)-methyl-carbamoyl]-methyl}-(2-hydroxy-ethyl)-amino]-N-methyl-acetamide', 'Oxethazaine', 'Oxethazaine', '126-27-2']"	467.314792	3.1306800000000017	positive	mcedrug	pluskal_fda_drugs_5005_B6_id
ICUTUKXCWQYESQ-UHFFFAOYSA-N	ICUTUKXCWQYESQ	O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1	O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1	Triclocarban	"['Triclocarban', '101-20-2', '1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea', ""3,4,4'-TRICHLOROCARBANILIDE"", 'Solubacter', 'Procutene', 'Cutisan', 'Genoface', 'Trilocarban', 'Cusiter', ""3,4,4'-Trichlorodiphenylurea"", 'Trichlocarban', 'Trichlorocarbanilide', 'Triclocarbanum', ""N-(4-Chlorophenyl)-N'-(3,4-dichlorophenyl)urea"", ""Urea, N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)-"", 'NSC-72005', 'TCC', ""3,4,4'-trichloro carbanilide"", 'Caswell No. 874', '3,4,4-Trichlorocarbanilide', ""1-(3',4'-Dichlorophenyl)-3-(4'-chlorophenyl)urea"", 'ENT 26925', 'TCC (soap bacteriostat)', ""Carbanilide, 3,4,4'-trichloro-"", 'CP 78416', ""N-(3,4-Dichlorophenyl)-N'-(4-chlorophenyl)urea"", 'NSC 72005', 'CCRIS 4880', 'HSDB 5009', '3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea', 'UNII-BGG1Y1ED0Y', 'BGG1Y1ED0Y', 'EINECS 202-924-1', 'Triclocarbanum [INN-Latin]', 'EPA Pesticide Chemical Code 027901', 'BRN 2814890', 'DTXSID4026214', 'CHEBI:48347', 'AI3-26925', 'NSC72005', 'DTXCID906214', 'trichlorcarban', 'EC 202-924-1', '4-12-00-01265 (Beilstein Handbook Reference)', 'MFCD00013254', 'NCGC00164034-01', 'Triclocarbanum (INN-Latin)', 'TRICLOCARBAN (MART.)', 'TRICLOCARBAN [MART.]', 'TCC Soap', 'TRICLOCARBAN (USP-RS)', 'TRICLOCARBAN [USP-RS]', 'C13H9Cl3N2O', 'TRICLOCARBAN (USP MONOGRAPH)', 'TRICLOCARBAN [USP MONOGRAPH]', 'Triclocarban [USAN:INN]', 'CAS-101-20-2', 'Triclocarben', 'DialWhite', '(Triclocarban)', 'Dial AloeAloe', 'Nipaguard TCC', 'triclorocarbanilide', '9EG', 'Antibacterial Beauty', 'Dollar General Gold', 'Image Essentials Gold', 'Triclocarbanum (Latin)', 'Antibacterial Ocean Fresh', 'Urea,4-dichlorophenyl)-', 'Triclocarban (USP/INN)', 'TRICLOCARBAN [MI]', 'Urea-based compound, 11', 'Antibacterial Golden Burst', 'Dial Odor ArmorOdor Armor', 'TRICLOCARBAN [INN]', ""3,4'-Trichlorocarbanilide"", 'Personal Care Antibacterial', 'TRICLOCARBAN [HSDB]', 'TRICLOCARBAN [INCI]', 'TRICLOCARBAN [USAN]', ""3,4'-Trichlorodiphenylurea"", 'cid_7547', 'NCIOpen2_008923', 'SCHEMBL68658', 'WLN: GR DMVMR CG DG', 'MLS002415563', ""Carbanilide,4,4'-trichloro-"", 'TRICLOCARBAN [WHO-DD]', '3,4,4 inverted exclamation marka-Trichlorocarbanilide', 'CHEMBL1076347', 'Rite Aid Renewal Gold Deodorant', 'BDBM25730', 'MegaFresh Antibacterial Deodorant', 'Triclocarban, analytical standard', ""3,?4,?4'-?Trichlorocarbanilide"", 'HY-B1805', 'Tox21_112078', 'Tox21_202030', 'Tox21_300481', 's6444', ""3,4,4'-Trichlorocarbanilide, 99%"", 'AKOS001713711', 'Coralite Ultra Antibacterial Deodorant', 'Tox21_112078_1', 'CS-7760', 'DB11155', 'KS-5290', '1st Date antibacterial Deodorant (Gold)', 'NCGC00164034-02', 'NCGC00164034-03', 'NCGC00164034-04', 'NCGC00164034-05', 'NCGC00254243-01', 'NCGC00259579-01', '1st Date antibacterial Deodorant (Green)', '1st Date antibacterial Deodorant (White)', 'AC-12602', 'Dial Gold BarAntibacterial Deodorant Soap', 'SMR001339078', ""3,4,4'-Trichlorocarbanilide(Triclocarban)"", 'DG BodyAntibacterial Deodorant 3.5 oz bar', 'FT-0614114', 'NS00000454', 'T1015', 'D06223', 'E77179', '1-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea', ""3,?4,?4'-?Trichlorocarbanilide (Triclocarban)"", 'EN300-7401785', '1-(4-chlorophenyl)-3-(3,4-dichlorophenyl) urea', 'A800352', 'Q416579', 'SR-01000860289', ""N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)-urea"", 'Q-201865', 'SR-01000860289-2', 'US8815951, 3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea', 'Triclocarban, United States Pharmacopeia (USP) Reference Standard', '3,4,4` Trichlorocarbanilide (Triclocarban), Pharmaceutical Secondary Standard; Certified Reference Material', 'Triclocarban', 'Triclocarban', '101-20-2']"	313.978046	4.529580000000001	negative	mcedrug	pluskal_fda_drugs_5005_B6_id
YBBJKCMMCRQZMA-UHFFFAOYSA-N	YBBJKCMMCRQZMA	On1ccccc1=S	On1ccccc1=S	pyrithione	['pyrithione', '1121-31-9', '2-MERCAPTOPYRIDINE-N-OXIDE', '2-mercaptopyridine n-oxide', '1121-30-8', 'Omadine', '1-Hydroxy-2-pyridinethione', '1-Hydroxyl-1H-pyridine-2-thione', '1-hydroxypyridine-2-thione', '2-Pyridinethiol 1-oxide', '2-Pyridinethiol, 1-oxide', 'N-Hydroxypyridine-2-thione', '1-Hydroxy-2(1H)-pyridinethione', 'Pyridine-2-thiol N-oxide', '1-hydroxypyridine-2(1H)-thione', '2-Mercaptopyridine monoxide', '2-MERCAPTOPYRIDINE 1-OXIDE', 'SQ 2113', '1-Hydroxy-2-(1H)-pyridinethione', 'pyridinethiol n-oxide', '2(1H)-Pyridinethione, 1-hydroxy-', 'EINECS 214-328-9', 'EINECS 214-329-4', 'UNII-6GK82EC25D', 'NSC 179790', 'NSC-179790', 'BRN 0109936', 'BRN 0906983', '6GK82EC25D', 'CHEBI:36578', 'AI3-60234', 'MFCD00006196', '2-(1H)-Pyridinethione, 1-hydroxy-', '1-oxidanylpyridine-2-thione', '2-SULFANYLPYRIDIN-1-IUM-1-OLATE', 'MLS001335994', 'CHEMBL1356238', 'CHEBI:36584', 'DTXSID00149908', '5-21-07-00150 (Beilstein Handbook Reference)', 'NSC179790', 'SMR000814708', '2-HPT cpd', '1-hydroxy-1H-pyridine-2-thione', '2-Pyridinethiol-1-oxide', 'pyridine-2-thiol 1-oxide', 'Pyridine-2-thiol-1-oxide', '2(1H)-Pyridinethione,1-hydroxy-', 'BEW', '1-hydroxy-1,2-dihydropyridine-2-thione', '2-ercaptopyridine--xide', 'mercaptopyridine-1-oxide', 'PYRITHIONE [MI]', '2-pyridinethiol-N-oxide', '2-Thiopyridine-N-oxide-', 'mercapto pyridine-1-oxide', '2-mercaptopyridine-1-oxid', '2mercapto pyridine N-oxide', 'cid_1570', 'WLN: T6NYJ AQ BUS', '2-mercapto pyridine N-oxide', '2-mercapto-pyridine-N-oxide', 'PYRITHIONE [WHO-DD]', '2-mercapto-pyridine-1-oxide', 'SCHEMBL24755', 'SCHEMBL49266', 'MLS001335993', '1-oxidopyridin-1-ium-2-thiol', 'CHEMBL1650619', 'DTXCID1072399', 'DTXSID4048010', 'BDBM60985', 'YBBJKCMMCRQZMA-UHFFFAOYSA-', '1-Oxido-2-pyridinyl hydrosulfide', 'FGVVTMRZYROCTH-UHFFFAOYSA-N', 'YBBJKCMMCRQZMA-UHFFFAOYSA-N', 'HMS1772L20', '2-Mercaptopyridine N-oxide, 99%', 'HY-B1747', 'BDBM50366038', 'AKOS001147723', 'AKOS006239794', 'AB00615', 'DB06815', 'SB21519', 'NCGC00246995-01', 'AS-10952', 'LS-13036', 'AM20210024', 'CS-0013767', 'FT-0612771', 'H0302', 'NS00003475', 'NS00014197', 'EN300-18970', 'D78428', 'A802495', 'A802496', 'A855797', 'J-002710', 'Q2119951', 'W-108657', 'Q27116892', 'InChI=1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H', 'Zinc pyrithione', '1-Hydroxypyridine-2-thione zinc', '1-hydroxy-1,2-dihydropyridine-2-thione zinc', 'SCHEMBL40082', 'SCHEMBL40084', 'Zinc Pyridine-2-thiol-N-oxide', '1-hydroxypyridine-2-thione;zinc', 'WPZSJJJTNREFSV-UHFFFAOYSA-N', '2-Mercaptopyridine-N-oxide Zinc Salt', 'AKOS025293726', '13463-41-7', 'pyrithione', 'Zinc Pyrithione', '13463-41-7']	127.009185	1.45489	missing	mcedrug	pluskal_fda_drugs_5005_B6_id
VIZXMHCBZLGUET-UHFFFAOYSA-N	VIZXMHCBZLGUET	Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1	Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1	Gualenic acid	['Gualenic acid', '16915-32-5', '3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid', '1-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-', '5-Isopropyl-3,8-dimethylazulene-1-sulfonic acid', 'GR01836V0K', 'UNII-GR01836V0K', 'sodium-gualenate', '1,4-dimethyl-7-isopropylazulene-3-sulfonic acid', 'SCHEMBL2734180', 'GUALENIC ACID [WHO-DD]', 'CHEMBL1852533', 'DTXSID10168665', 'CHEBI:135153', 'EN300-25302803', '3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonic acid', 'Q27279235', 'Sodium gualenate', '6223-35-4', 'Sodium 5-isopropyl-3,8-dimethylazulene-1-sulfonate', 'Sodium guaiazulene-3-sulfonate', 'Sodium Gualenate [INN]', 'Sodium 7-isopropyl-1,4-dimethylazulene-3-sulfonate', 'Sodium guaiazulenesulfonate', 'Sodium guaiazulene sulfonate', 'Azulene sulfonate sodium', 'Oristar sgs', 'Guaiazulenesulfonate sodium', 'Azunol ST', 'Guaiazulene 3-sulfonate sodium salt', 'Soluble guaiazulene', '1-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-, sodium salt', '1,4-DIMETHYL-7-ISOPROPYLAZULENE-3-SULFONATE SODIUM SALT', 'GUAIAZULENE SOLUBLE', 'Sodium guaiazulenesulphonate', 'Sodium 1,4-dimethyl-7-isopropylazulene-3-sulfonate', 'Sodium 5-isopropyl-3,8-dimethyl-1-azulene sulfonate', 'sodium;3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate', '19WSH095WP', 'Sodium guaiazulene-3-sulphonate', '1-AZULENESULFONIC ACID, 5-ISOPROPYL-3,8-DIMETHYL-, SODIUM SALT', 'Azupromin', 'Natrii gualenas', 'Sodium gualenate (INN)', 'Azulen SN', 'Gualenato sodidico', 'Gualenate de sodium', 'Gualenato sodico', 'Sodium guiazulene sulfonate', 'C15H17NaO3S', 'Natrii gualenas [INN-Latin]', 'CCRIS 3781', 'Gualenato sodico [INN-Spanish]', 'Gualenate de sodium [INN-French]', 'EINECS 228-309-8', 'Guajazulen-3-sulfonsaeure, natriumsalz', 'UNII-19WSH095WP', 'Natrium 7-isopropyl-1,4-dimethyl-3-azulensulfonat', 'Azunol ST (TN)', '3,8-Dimethyl-5-(1-methylethyl)-1-azulenesulfonic acid sodium salt', 'MLS006010128', 'SCHEMBL1648769', 'AZULENE SULPHONATE SODIUM', 'CHEMBL1837010', 'DTXSID40211279', 'Sodium 3,8-dimethyl-5-(1-methylethyl)-1-azulenesulfonate', 'SODIUM GUALENATE [MART.]', 'GEYJUFBPCGDENK-UHFFFAOYSA-M', 'SODIUM GUALENATE [WHO-DD]', 'HY-B2191', 'Guaiazulenesulfonic Acid Sodium Salt', '3,8-Dimethyl-5-(1-methylethyl)-1-azulenesulfonic acid, sodium salt', 'MFCD00866167', 'AKOS015904358', 'AKOS022172033', 'CCG-267469', 'CS-7928', 'AS-14102', 'SMR003520030', 'SODIUM GUAIAZULENE SULFONATE [INCI]', 'GUAIAZULENE 3-SULPHONATE SODIUM SALT', 'NS00014056', 'S0976', 'D02075', 'F17343', 'GUAIAZULENE 3-SULFONATE SODIUM SALT [MI]', 'A833656', 'EN300-18567290', 'Sodium5-isopropyl-3,8-dimethylazulene-1-sulfonate', 'Q27252130', 'sodium 3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonate', 'Z3241251094', 'SODIUM 1,4-DIMETHYL-7-ISOPROPYLAZULENE-3-SULPHONATE', 'SODIUM 3-METHYL-5-ISOPROPYL-8-METHYLAZULENESULFONATE', 'SODIUM 5-ISOPROPYL-3,8-DIMETHYL-1-AZULENESULFONATE', 'SODIUM 5-ISOPROPYL-3,8-DIMETHYL-1-AZULENESULPHONATE', 'SODIUM 7-ISOPROPYL-1,4-DIMETHYLAZULENE-3-SULPHONATE', '5-Isopropyl-3,8-dimethylazulene-1-sulfonic Acid Sodium Salt', '7-Isopropyl-1,4-dimethyl-azulene-3-sulfonic Acid Sodium Salt', 'SODIUM 3-METHYL-5-ISOPROPYL-8-METHYLAZULENESULPHONATE', 'SODIUM 5-ISOPROPYL-3,8-DIMETHYL-1-AZULENE SULPHONATE', '1-AZULENESULFONIC ACID, 3,8-DIMETHYL-5-(1-METHYLETHYL)-, SODIUM SALT (1:1)', 'Gualenic acid', 'Sodium gualenate', '6223-35-4']	278.097665	3.126180000000001	both	mcedrug	pluskal_fda_drugs_5005_B6_id
PYNXFZCZUAOOQC-UTKZUKDTSA-N	PYNXFZCZUAOOQC	CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	Sacubitril	"['Sacubitril', '149709-62-6', 'AHU-377', 'AHU377', 'AHU 377', ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoic acid"", '17ERJ0MKGI', 'C24H29NO5', '4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid', '3-{[(2S,4R)-5-Ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl}propanoic acid', '(2R,4S)-5-(biphenyl-4-yl)-4-((3-carboxypropionyl)amino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, gamma-[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,gammaS)-"", 'Sacubitril [USAN:INN]', 'UNII-17ERJ0MKGI', 'Neparvis', 'MFCD00920862', 'SACUBITRIL [MI]', 'SACUBITRIL [INN]', 'SACUBITRIL [JAN]', 'SACUBITRIL [USAN]', 'SACUBITRIL [WHO-DD]', 'Sacubitril (JAN/USAN/INN)', 'GTPL7857', 'SCHEMBL2707112', 'CHEMBL3137301', 'SACUBITRIL [ORANGE BOOK]', 'DTXSID20164370', 'CHEBI:134714', 'PYNXFZCZUAOOQC-UTKZUKDTSA-N', 'ENTRESTO COMPONENT SACUBITRIL', 'AKOS027321509', 'AM85599', 'DB09292', 'SACUBITRIL COMPONENT OF ENTRESTO', 'NCGC00387800-02', '4-(((2S,4R)-1-([1,1-biphenyl]-4-yl)-5-ethoxy-4-Methyl-5-oxopentan-2-yl)aMino)-4-oxobutanoic acid', 'AC-28899', ""alpha-ethyl (alphaR,gammaS)-gamma-<(3-carboxy-1-oxopropyl)amino>-alpha-methyl<1,1'-biphenyl>-4-pentanoate"", 'AS-16703', 'HY-15407', 'NS00069205', 'D10225', 'EN300-303419', 'J-008612', 'Q17811448', '(2R,4S)-5-biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid ethyl ester', '(2R,4S)-5-Biphenyl-4-yl-4-(3-carboxypropionylamino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, -[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,S)-"", ""3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoic acid"", ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoicacid"", 'Sacubitril hemicalcium salt', '1369773-39-6', 'Sacubitril', 'Sacubitril hemicalcium salt', '1369773-39-6']"	411.204573	3.4002700000000017	both	mcedrug	pluskal_fda_drugs_5005_B6_id
IJWPAFMIFNSIGD-UHFFFAOYSA-N	IJWPAFMIFNSIGD	CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cc(F)ccc2)C1=O	CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cc(F)ccc2)C1=O	Polmacoxib	['Polmacoxib', '301692-76-2', 'CG100649', '4-(3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)benzenesulfonamide', 'CG-100649', 'IJ34D6YPAO', 'CG 100649', '4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide', '4-(3-(3-Fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-benzenesulfonamide', '4-[3-(3-Fluorophenyl)-5,5-Dimethyl-4-Oxidanylidene-Furan-2-Yl]benzenesulfonamide', 'Benzenesulfonamide, 4-(3-(3-fluorophenyl)-4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-', 'Polmacoxib [USAN:INN]', 'UNII-IJ34D6YPAO', '4-[3-(3-Fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl]-benzenesulfonamide', 'Polmacoxib [USAN]', 'Acelex (S. Korea)', 'polmacoxibCG100649', 'POLMACOXIB [INN]', 'Polmacoxib (USAN/INN)', 'POLMACOXIB [WHO-DD]', 'CHEMBL166863', 'GTPL8316', 'SCHEMBL3233093', 'EX-A601', 'IJWPAFMIFNSIGD-UHFFFAOYSA-N', 'DTXSID901029389', 'BCP15550', 'BDBM50474760', 'AKOS025149767', 'DB12399', 'SB17177', 'HY-16726', 'MS-25723', 'CS-0012326', 'FT-0700281', 'NS00068325', 'D10656', 'A857030', 'J-690277', 'Q19598695', 'CG100649; CG-100649; CG 100649', '2-(4-tert-Butylphenyl)-1H-benzimidazole, 2-[4-(1,1-Dimethylethyl)phenyl]-1H-benzimidazole', '5-{4-(aminosulfonyl)phenyl}-2,2-dimethyl-4-(3-fluorophenyl)-3(2H)-furanone', '1427301-99-2', 'Polmacoxib', 'Polmacoxib', '301692-76-2']	361.078407	2.501870000000001	negative	mcedrug	pluskal_fda_drugs_5005_B6_id
OZOMQRBLCMDCEG-VIZOYTHASA-N	OZOMQRBLCMDCEG	O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	dantrolene	['dantrolene', 'Dantroleno', '7261-97-4', 'Dantrolenum [INN-Latin]', 'Dantrolenum', 'Dantroleno [INN-Spanish]', 'HSDB 3050', '1-((5-(p-Nitrophenyl)furfurylidene)amino)hydantoin', 'UNII-F64QU97QCR', 'F-368', 'EINECS 230-684-8', 'F64QU97QCR', 'Ryanodex', 'BRN 0705189', '833480-90-3', '2,4-Imidazolidinedione, 1-(((5-(4-nitrophenyl)-2-furanyl)methylene)amino)-', 'Hydantoin, 1-((5-(p-nitrophenyl)furfurylidene)amino)-', '1-(((5-(4-Nitrophenyl)-2-furanyl)methylene)amino)-2,4-imidazolidinedione', '1-(((5-(4-Nitrophenyl)furan-2-yl)methylene)amino)imidazolidine-2,4-dione', '1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione', 'Dantrolenum (INN-Latin)', '85008-71-5', 'Dantroleno (INN-Spanish)', '1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione', 'DANTROLENE (USP-RS)', 'DANTROLENE [USP-RS]', '1-[[5-(p-Nitrophenyl)furfurylidene]amino]hydantoin', '1-[[[5-(4-Nitrophenyl)-2-furanyl]methylene]amino]-2,4-imidazolidinedione', '2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-', '1-(((5-(4-NITROPHENYL)-2-FURYL)METHYLENE)AMINO)IMIDAZOLIDINE-2,4-DIONE', '1185234-99-4', 'NCGC00163132-01', 'Dantrolene (USAN/INN)', 'DTXSID7022881', 'Dantrolene [USAN:INN:BAN]', '1-(((5-(4-nitrophenyl)furan-2-yl)methylidene)amino)imidazolidine-2,4-dione', 'DANTROLENE [MI]', 'DANTROLENE [INN]', 'Prestwick2_000291', 'Prestwick3_000291', 'Spectrum5_001752', 'DANTROLENE [HSDB]', 'DANTROLENE [USAN]', 'DANTROLENE [VANDF]', 'DANTROLENE [WHO-DD]', 'Lopac0_000424', 'SCHEMBL40893', 'BSPBio_000222', 'BSPBio_001305', 'BSPBio_003074', 'BIDD:GT0187', 'BPBio1_000246', 'DTXCID602881', 'CHEMBL1201288', 'SCHEMBL12417164', 'BCBcMAP01_000067', 'AMY8921', 'DTXSID70873546', 'M03CA01', '(E)-1-(((5-(4-nitrophenyl)furan-2-yl)methylene)amino)imidazolidine-2,4-dione', 'HMS1361B07', 'HMS1791B07', 'HMS1989B07', 'HMS3402B07', 'BDBM50198767', 'AKOS040759404', 'DB01219', '1-({(1E)-[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione', 'IDI1_000898', 'IDI1_033775', 'NCGC00163402-01', 'NCGC00163402-02', 'NCGC00163402-03', 'NCGC00188950-01', 'BS-48947', 'HY-12542', 'CS-0011998', 'C06939', 'D02347', 'EN300-119181', 'EN300-21037765', 'SR-01000076241-8', 'BRD-K81272440-001-02-6', 'BRD-K81272440-236-05-1', 'Z91274084', 'HYDANTOIN, 1-((5-(P-NITROPHENYL)FURFURYLIDENE)AMINO-', '1-[5-(4-nitro-phenyl)-furan-2-ylmethyleneamino]-imidazolidine-2,4-dione', '1-(((E)-[5-(4-Nitrophenyl)-2-furyl]methylidene)amino)-2,4-imidazolidinedione #', '1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione', '[4-(5-{(E)-[(2,4-Dioxoimidazolidin-1-yl)imino]methyl}furan-2-yl)phenyl](hydroxy)oxoammonium', 'Dantrolene-13C3', 'dantrolene', 'Dantrolene', '7261-97-4']	314.065119	0.9251599999999998	negative	mcedrug	pluskal_fda_drugs_5005_B7_id
XRECTZIEBJDKEO-UHFFFAOYSA-N	XRECTZIEBJDKEO	Nc1c(F)cnc(=O)[nH]1	Nc1c(F)cnc(=O)[nH]1	5-Fluorocytosine	['5-Fluorocytosine', 'flucytosine', '2022-85-7', 'Fluorocytosine', 'Ancobon', 'Ancotil', '5-Fluorocystosine', 'Flucytosin', 'Fluocytosine', '5-Fluorocytosin', '5-FC', 'Fluorcytosine', 'Alcobon', 'Flucytosinum', '4-amino-5-fluoropyrimidin-2-ol', 'Ro 2-9915', '5-fluoro cytosine', 'Cytosine, 5-fluoro-', '4-Amino-5-fluoropyrimidin-2(1H)-one', '117969-88-7', 'Flucitosina', '4-Amino-5-fluoro-2(1H)-pyrimidinone', '5-Flurocytosine', '5-Flucytosine', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-', '2-Hydroxy-4-amino-5-fluoropyrimidine', 'Ro 29915 E/265601', 'NSC 103805', '6-amino-5-fluoro-1H-pyrimidin-2-one', 'Flucytosinum [INN-Latin]', 'Ancobon (TN)', 'Flucytosine (Ancobon)', 'flucytosina', '4-Amino-5-fluoro-2-hydroxypyrimidine', 'CHEBI:5100', 'Ro-2-9915', 'HSDB 3082', '2-Pyrimidinol, 4-amino-5-fluoro- (9CI)', '130256-61-0', 'EINECS 217-968-7', 'Ro-29915', 'NSC-103805', 'DTXSID3023059', 'UNII-D83282DT06', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-)', '2-Pyrimidinol, 4-amino-5-fluoro-', 'MFCD00006035', 'NSC103805', 'D83282DT06', '2(1H)-Pyrimidinone, 6-amino-5-fluoro-', 'MLS000069463', 'DTXCID403059', '4-amino-5-fluoro-1,2-dihydropyrimidin-2-one', 'EC 217-968-7', 'Flucytosine [USAN)', '4-Amino-5-fluoro-1H-pyrimidin-2-one', 'Flucytosine [USAN:USP:INN:BAN:JAN]', 'NCGC00016599-01', '5-FLUORO-4-IMINO-1,2,3,4-TETRAHYDROPYRIMIDIN-2-ONE', 'Flucitosina [DCIT]', 'SMR000059047', 'CAS-2022-85-7', '4-AMINO-5-FLUORO-2(1H)-PYRIMIDINE', '6-amino-5-fluoro-1,2-dihydropyrimidin-2-one', 'FLUCYTOSINE [USAN]', 'Flucytosinum (INN-Latin)', 'FLUCYTOSINE (MART.)', 'FLUCYTOSINE [MART.]', 'FLUCYTOSINE (USP-RS)', 'FLUCYTOSINE [USP-RS]', 'Flucytosone', 'Ancotyl', 'FLUCYTOSINE (EP MONOGRAPH)', 'FLUCYTOSINE (USP IMPURITY)', 'FLUCYTOSINE [EP MONOGRAPH]', 'FLUCYTOSINE [USP IMPURITY]', 'FLUCYTOSINE (USP MONOGRAPH)', 'FLUCYTOSINE [USP MONOGRAPH]', 'Flucytosine (USAN:USP:INN:BAN:JAN)', '6-Amino-2-oxo-5-fluoropyrimidine', 'Flourocytosine', 'Ancoban', '4-AMINO-2-HYDROXY-5-FLUOROPYRIMIDINE', '5-fluorocytocine', 'Flucytosine,(S)', '5-fluoro-cytosine', '4-Amino-5-fluoro-2-hyroxypyrimidine', 'Flucytosinum (Latin)', '6-amino-5-fluoropyrimidin-2(1H)-one', 'CPD000059047', 'ST028644', '6-amino-5-fluoro-3-hydropyrimidin-2-one', 'Opera_ID_178', '5-fluorocytosine Form I', 'FLUCYTOSINE [MI]', 'Prestwick0_000934', 'Prestwick1_000934', 'Prestwick2_000934', 'Prestwick3_000934', 'FLUCYTOSINE [INN]', 'FLUCYTOSINE [JAN]', '5-fluorocytosine Form II', 'F0321', 'FLUCYTOSINE [HSDB]', '5-Fluorocytosine (5-FC)', 'Flucytosine 100 microg/mL in Acetonitrile:Water', 'WLN: T6MVNJ DZ EF', 'CHEMBL1463', 'SCHEMBL24063', 'BSPBio_000868', 'FLUCYTOSINE [WHO-DD]', 'FLUCYTOSINE [WHO-IP]', 'MLS000759519', 'MLS001076503', 'MLS001424013', 'Flucytosine, 5-Fluorocytosine', 'SPBio_003037', 'EMTRICITABINE IMPURITY E', 'BPBio1_000956', 'Flucytosine (JP17/USP/INN)', 'SCHEMBL14696800', 'ALA-ALA-PHEP-NITROANILIDE', 'D01AE21', 'FLUCYTOSINE [ORANGE BOOK]', 'J02AX01', 'Flucytosine for system suitability', '2-pyrimidinol,4-amino-5-fluoro-', '4-amino-5-fluoro-pyrimidin-2-ol', 'HMS1570L10', 'HMS2051M04', 'HMS2093J05', 'HMS2097L10', 'HMS2233I14', 'HMS3373L05', 'HMS3393M04', 'HMS3655G17', 'HMS3714L10', 'Pharmakon1600-01505429', '5-FLUOROCYTOSINE [WHO-IP]', 'BCP02877', 'Flucytosine 2.0 mg/ml in Methanol', 'FLUCYTOSINUM [WHO-IP LATIN]', 'HY-B0139', 'Tox21_110515', 'BDBM50248003', 'NSC759130', 's1666', 'AKOS004912683', 'AKOS005063821', 'AKOS015896898', 'AKOS030241326', 'Tox21_110515_1', 'BCP9000692', 'CCG-100837', 'CCG-213434', 'CS-1935', 'DB01099', 'GS-5578', 'KS-1060', 'NC00087', 'NSC-759130', 'SB57097', 'Cytosine, 5-fluoro- (6CI,7CI,8CI)', 'NCGC00016599-02', 'NCGC00016599-04', 'NCGC00016599-05', 'AC-11748', 'BP-30254', 'EMTRICITABINE IMPURITY E [WHO-IP]', 'NCI60_000093', 'SY004438', 'BCP0726000281', 'AB00513969', 'AM20090149', 'NS00000532', 'SW197278-3', 'D00323', 'EN300-117264', 'F-3010', 'H10295', 'AB00444223-16', 'AB00513969-02', 'AB00513969_03', 'AB00513969_04', '5-Fluorocytosine, Vetec(TM) reagent grade, 99%', 'A814346', 'Q238490', 'SR-01000721885', 'SR-01000721885-5', 'BRD-K82143716-001-15-7', '4-AMINO-5-FLUOROPYRIMIDIN-2(1H)-ONE [WHO-IP]', '5-Fluorocytosine, Antibiotic for Culture Media Use Only', '6-amino-5-fluoro-2(1H)-pyrimidinone;5-FLUOROCYTOSINE', 'Z1201621875', 'Flucytosine, European Pharmacopoeia (EP) Reference Standard', 'Flucytosine, United States Pharmacopeia (USP) Reference Standard', 'Flucytosine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Flucytosine for system suitability, European Pharmacopoeia (EP) Reference Standard', '1LD', '5-Fluorocytosine', 'Flucytosine', '2022-85-7']	129.03384	0.0104799999999999	positive	mcedrug	pluskal_fda_drugs_5005_B7_id
JQSAYKKFZOSZGJ-UHFFFAOYSA-N	JQSAYKKFZOSZGJ	COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1	COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1	lomerizine	['lomerizine', '101477-55-8', 'Lomerizine [INN]', '1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine', 'DEE37CY4VO', 'CHEMBL29188', 'Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-', '1-(Bis(p-fluorophenyl)-methyl)-4-(2,3,4-trimethoxybenzyl)piperazine', '1-(Bis(p-fluorophenyl)methyl)-4-(2,3,4-trimethoxybenzyl)piperazine', 'NCGC00164543-01', 'UNII-DEE37CY4VO', 'iomerizine', 'Lomerazine', '1-(2,3,4-trimethoxybenzyl)-4-(bis(4-fluorophenyl)methyl)piperazine', '1-(2,3,4-trimethoxybenzyl)-4-[bis(4-fluorophenyl)methyl]piperazine', 'LOMERIZINE [MI]', 'LOMERIZINE [WHO-DD]', 'Oprea1_445487', 'SCHEMBL79390', 'DTXSID6048387', 'CHEBI:94682', 'JQSAYKKFZOSZGJ-UHFFFAOYSA-N', 'HMS2090A21', 'HMS3264O04', 'BDBM50095765', 'DL-244', 'AKOS015895327', 'AT37184', 'CCG-213815', 'DB14065', 'NCGC00164543-04', 'FT-0631014', 'NS00071599', 'AB00003587-01', 'AB00003587-09', 'AB00003587-11', 'AB00003587_12', 'AB00003587_13', 'A800395', 'EN300-18414867', 'SR-01000763880', 'J-000408', 'Q6669453', 'SR-01000763880-3', 'Z164035568', '1-(bis(4-fluorophenyl)methyl)-4-(2,3,4-trimethoxybenzyl)piperazine', '1-[Bis-(4-fluoro-phenyl)-methyl]-4-(2,3,4-trimethoxy-benzyl)-piperazine(Lomerizine)', 'Lomerizine dihydrochloride', '101477-54-7', 'lomerizine', 'Lomerizine dihydrochloride', '101477-54-7']	468.222449	3.346440000000003	positive	mcedrug	pluskal_fda_drugs_5005_B7_id
AOBORMOPSGHCAX-UHFFFAOYSA-N	AOBORMOPSGHCAX	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1OC(=O)CCC(=O)OCCO	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1OC(=O)CCC(=O)OCCO	Tocophersolan	['Tocophersolan', 'Tocofersolan', 'Vitamin E TPGS', 'TPGS', 'Tocophersolan [USAN]', '30999-06-5', 'Tocofersolan (INN)', 'Tocophersolan (USAN)', '1-O-(2-hydroxyethyl) 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate', 'Tocofersolan [INN]', 'Tocofersolano', 'Tocofersolanum', 'Tocofersolan, INN', 'Tocophersolan, USAN', 'SCHEMBL3139787', 'Aquasol E Tpgs Liquid 77iu/Ml', 'DTXSID50860035', 'AOBORMOPSGHCAX-UHFFFAOYSA-N', 'CHEBI:176233', 'BCP11679', 'AKOS015967005', 'FT-0675259', 'NS00014159', 'D06174', 'Q172409', '1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate', '2-Hydroxyethyl 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate', '9002-96-4', 'Tocophersolan', 'Tocofersolan', '9002-96-4']	574.42334	7.212100000000008	missing	mcedrug	pluskal_fda_drugs_5005_B7_id
CMCCHHWTTBEZNM-UHFFFAOYSA-N	CMCCHHWTTBEZNM	CC(C)C(Br)C(=O)NC(N)=O	CC(C)C(Br)C(=O)NC(N)=O	Bromisoval	['Bromisoval', '496-67-3', 'bromovalerylurea', 'bromisovalum', 'Bromvalerylurea', '2-bromo-N-carbamoyl-3-methylbutanamide', 'Bromural', '1-(2-Bromoisovaleryl)urea', 'Bromaral', 'Bromvaletone', 'Brovarin', 'Calmotin', 'Dagrabromyl', 'Dibroluur', 'Dormigene', 'Uvaleral', 'Upiol', 'Bromcarbamide', 'Bromizoval', 'Bromocarbamide', 'Isobromyl', 'Alural', '2-Bromo-3-methylbutyrylurea', 'Bromisovalerylurea', 'Bromovalerocarbamide', 'Bromvaletonum', 'Bromoval', 'Bromoxil', 'Bromuvan', 'Bromvalurea', 'Brovalin', 'Brovalurea', 'Pivadorm', 'Pivadorn', 'Somnurol', 'Abroval', 'Alluval', 'Butanamide, N-(aminocarbonyl)-2-bromo-3-methyl-', 'Bromisoval [INN]', '2-Monobromoisovalerylurea', '2-Bromisovalerylmocovina', '.alpha.-Bromisovalerylurea', 'BRN 1773255', '(2-bromo-3-methylbutanoyl)urea', '66101-52-8', 'N-(Aminocarbonyl)-2-bromo-3-methylbutanamide', 'UREA, (2-BROMO-3-METHYLBUTYRYL)-', 'DTXSID2040656', 'CHEBI:77043', '.alpha.-Bromoisovaleric acid ureide', 'Bromisoval (INN)', '469GW8R486', 'NCGC00160445-01', 'NCGC00160445-02', 'Bromoisovalum', 'Bromvalerocarbamidum', 'C6H11BrN2O2', 'DTXCID0020656', 'Monobromoisolvalerylurea', 'Bromyl', 'alpha-Bromoisovaleroylurea', 'Bromovaleroylurea', 'Bromisovalum [INN-Latin]', '(alpha-Bromoisovaleryl)urea', 'CAS-496-67-3', 'alpha-Bromoisovaleric acid ureide', '2-Bromisovalerylmocovina [Czech]', 'Bromvalerylurea [JAN]', 'EINECS 207-825-7', 'alpha-Bromo-beta-dimethylpropanoylurea', 'Bromovaluree', 'B.V.U.', 'UNII-469GW8R486', 'Bromural (TN)', 'Brovarin (TN)', 'Bromisovalum [NF]', 'Monobromoisovalerylurea', 'Bromovalerylurea (TN)', '2-bromo-N-carbamoyl-3-methyl-butanamide', '2-Bromo-isovaleryl urea', '(.+/-.)-Bromisoval', 'BROMISOVALUM [MI]', 'Bromovalerylurea (JP17)', '1-(2-Bromisovaleryl)urea', 'BROMISOVAL [MART.]', '(RS)-2-Bromoisovalerylurea', 'BROMISOVAL [WHO-DD]', '3-03-00-00123 (Beilstein Handbook Reference)', '(.alpha.-Bromoisovaleryl)urea', 'BROMOVALERYLUREA [JAN]', 'SCHEMBL262870', '(.alpha.-Bromoisovaleroyl)urea', 'CHEMBL1515611', 'SCHEMBL25366855', 'CMCCHHWTTBEZNM-UHFFFAOYSA-N', 'HMS3886M19', 'BCP14648', 'HY-B2113', 'Tox21_111815', 'MFCD00047873', 's5305', 'N-(2-Bromo-3-methylbutanoyl)urea #', 'AKOS001042611', 'Tox21_111815_1', 'CCG-266743', 'CS-7762', 'DB13370', 'GS-3579', 'NCGC00160445-04', 'AC-32032', 'B2842', 'FT-0623210', 'NS00002006', 'EN300-06511', 'D01391', 'H10002', 'N-(2-Bromo-3-methylbutanoyl)urea, AldrichCPR', 'AB01316119-02', '.ALPHA.-BROMO-.BETA.-DIMETHYLPROPANOYLUREA', 'A827784', 'Q420899', 'SR-01000040621', 'Q-200755', 'SR-01000040621-1', '(.alpha.-Bromo-.beta.,.beta.-dimethylpropanoyl)urea', 'Z56895709', 'Butanamide, N-(aminocarbonyl)-2-bromo-3-methyl-, (A+/-)-', 'Bromisovalum; Bromovalerylurea; 2-Bromo-N-Carbamoyl-3-Methyl-Butanamide; 2-Bromo-N-Carbamoyl-3-Methyl-Butyramide; N-Aminocarbonyl-2-Bromo-3-Methyl-Butanamide', 'Bromisoval', 'Bromisoval', '496-67-3']	222.00039	0.6008000000000002	missing	mcedrug	pluskal_fda_drugs_5005_B7_id
MIWWSGDADVMLTG-UHFFFAOYSA-N	MIWWSGDADVMLTG	CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1	CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1	Fexinidazole	['Fexinidazole', '59729-37-2', '1-Methyl-2-((4-(methylthio)phenoxy)methyl)-5-nitro-1H-imidazole', 'Fexinidazol', 'Fexinidazolum', 'Hoe-239', 'HOE 239', 'UNII-306ERL82IR', '306ERL82IR', '1-Methyl-2-((p-(methylthio)phenoxy)methyl)-5-nitroimidazole', '1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole', 'Fexinidazol [INN-Spanish]', 'Fexinidazolum [INN-Latin]', 'DTXSID00208448', '1-Methyl-2-((4-(methylthio)phenoxy)-methyl)-5-nitro-1H-imidazole', 'Fexinidazol (INN-Spanish)', 'Fexinidazolum (INN-Latin)', '1H-IMIDAZOLE, 1-METHYL-2-((4-(METHYLTHIO)PHENOXY)METHYL)-5-NITRO-', 'Fexinidazole [INN]', '1-Methyl-2-{[4-(methylthio)phenoxy]methyl}-5-nitro-1H-imidazole', 'Fexinidazole (USAN/INN)', 'Fexinidazole [USAN:INN]', 'FEXINIDAZOLE [USAN]', 'Fexinidazole (HOE-239)', 'Fexinidazole (HOE-239)?', 'MLS006010234', 'FEXINIDAZOLE [WHO-DD]', 'SCHEMBL1163575', 'CHEMBL1631694', 'DTXCID20130939', 'P01CA03', 'MIWWSGDADVMLTG-UHFFFAOYSA-N', '1-methyl-2-(4-methylthiophenyl-oxymethyl)-5-nitro-imidazole', 'FEXINIDAZOLE [ORANGE BOOK]', 'BCP07460', 'WHO 4142', 'MFCD00866607', 's2600', 'AKOS016010427', 'CS-5535', 'DB12265', 'SB16940', 'HY-13801', 'SMR004701311', 'NS00068072', 'D11252', 'EN300-7359421', 'A869137', 'Q5446115', 'Z1741981510', '1-methyl-2-(4-methylthiophenyloxymethyl)-5-nitro-imidazole', '1-methyl-2-{[4-(methylsulfanyl)phenoxy]methyl}-5-nitro-1H-imidazole', 'Fexinidazole', 'Fexinidazole', '59729-37-2']	279.067762	1.62346	positive	mcedrug	pluskal_fda_drugs_5005_B7_id
IIBYAHWJQTYFKB-UHFFFAOYSA-N	IIBYAHWJQTYFKB	CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	bezafibrate	['bezafibrate', '41859-67-0', 'Bezalip', 'Cedur', 'Bezafibrat', 'Befizal', 'Bezafibrato', 'Bezafibratum', 'Sklerofibrat', 'Azufibrat', 'Bezatol', 'Bezatol SR', 'Bezafibratum [INN-Latin]', 'Bezafibrato [INN-Spanish]', 'BM-15.075', 'LO 44', 'BM 15075', 'Bezatol SR (TN)', 'BF-759', 'CCRIS 9085', 'BM-15075', 'BM 15.075', '2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid', 'EINECS 255-567-9', 'Bezafibrate-d6', '2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid', 'NSC-758174', 'UNII-Y9449Q51XH', 'BRN 4267656', 'Difaterol', 'DTXSID3029869', 'CHEBI:47612', '2-[4-[2-(4-Chlorobenzamido)ethyl]phenoxy]-2-methylpropanoic acid', 'Y9449Q51XH', 'Propanoic acid, 2-(4-(2-((4-chlorobenzoyl)amino)ethyl)phenoxy)-2-methyl-', '2-(4-(2-(4-Chlorobenzamido)ethyl)phenoxy)-2-methylpropanoic acid', 'BM15075', 'MLS000028533', 'CHEMBL264374', 'DTXCID909869', 'durabezur', 'Reducterol', 'Bezabeta', 'Bezacur', 'Bezamerck', 'Eulitop', 'Solibay', 'Lipox', 'Bezafibrat PB', 'Beza-Lande', 'Beza-Puren', 'Regadrin B', '2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid', 'Propanoic acid, 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-', 'MFCD00078970', 'NSC 758174', 'NCGC00016850-01', 'SMR000058298', 'Bezafibrate 100 microg/mL in Acetonitrile', 'Bezafibrato [Spanish]', 'Bezalip Retard', 'CAS-41859-67-0', 'Bezafibratum (INN-Latin)', '2-(4-{2-[(4-chlorophenyl)formamido]ethyl}phenoxy)-2-methylpropanoic acid', 'Bezafibrato (INN-Spanish)', 'Propionic acid, 2-(4-(2-((4-chlorobenzoyl)amino)ethyl)phenoxy)-2-methyl-', 'BEZAFIBRATE (MART.)', 'BEZAFIBRATE [MART.]', 'BEZAFIBRATE (EP MONOGRAPH)', 'BEZAFIBRATE [EP MONOGRAPH]', '2-(4-{2-[(4-chlorobenzoyl)amino]ethyl}phenoxy)-2-methylpropanoic acid', '2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID', 'SR-01000000106', '2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid', 'Bezalip SR', 'Bezafibrate,(S)', 'Bezafibrate [USAN:INN:BAN:JAN]', 'PEM', 'Prestwick_724', 'BENAFIBRATE', 'Spectrum_001443', '-2-methylpropanoic acid', 'Opera_ID_376', 'BEZAFIBRATE [MI]', 'Prestwick0_000378', 'Prestwick1_000378', 'Prestwick2_000378', 'Prestwick3_000378', 'Spectrum2_000922', 'Spectrum3_001500', 'Spectrum4_000325', 'Spectrum5_001079', 'Spectrum5_001967', 'BEZAFIBRATE [INN]', 'BEZAFIBRATE [JAN]', 'BEZAFIBRATE [USAN]', 'SCHEMBL16299', 'BEZAFIBRATE [WHO-DD]', 'BSPBio_000535', 'BSPBio_001314', 'BSPBio_003119', 'KBioGR_000034', 'KBioGR_000669', 'KBioSS_000034', 'KBioSS_001923', 'MLS001148205', 'Bezafibrate, >=98%, solid', 'DivK1c_000092', 'SPECTRUM1502046', 'SPBio_000824', 'SPBio_002456', 'BPBio1_000589', 'GTPL2668', 'BDBM28701', 'Bezafibrate (JP17/USAN/INN)', 'HMS500E14', 'KBio1_000092', 'KBio2_000034', 'KBio2_001923', 'KBio2_002602', 'KBio2_004491', 'KBio2_005170', 'KBio2_007059', 'KBio3_000067', 'KBio3_000068', 'KBio3_002619', '2-[4-[2-(4-Chlorobenzamido)ethyl]phenoxy]isobutyric Acid', 'C10AB02', 'NINDS_000092', 'Bio2_000034', 'Bio2_000514', 'HMS1361B16', 'HMS1569K17', 'HMS1791B16', 'HMS1921H16', 'HMS1989B16', 'HMS2089F04', 'HMS2092B12', 'HMS2096K17', 'HMS2233E22', 'HMS3261D21', 'HMS3369B13', 'HMS3402B16', 'HMS3650K22', 'HMS3652M22', 'HMS3713K17', 'Pharmakon1600-01502046', 'BCP03700', 'HY-B0637', 'Tox21_110645', 'Tox21_301845', 'Tox21_500500', 'CCG-39683', 'NSC758174', 's4159', 'AKOS005107743', 'Tox21_110645_1', 'AB03023', 'AC-6817', 'BCP9000398', 'DB01393', 'HS-0040', 'LP00500', 'SB17361', 'SDCCGSBI-0051715.P003', 'IDI1_000092', 'IDI1_033784', 'NCGC00016850-02', 'NCGC00016850-03', 'NCGC00016850-04', 'NCGC00016850-05', 'NCGC00016850-06', 'NCGC00016850-07', 'NCGC00016850-08', 'NCGC00016850-09', 'NCGC00016850-10', 'NCGC00016850-11', 'NCGC00016850-12', 'NCGC00016850-15', 'NCGC00016850-25', 'NCGC00023317-03', 'NCGC00023317-04', 'NCGC00023317-05', 'NCGC00023317-06', 'NCGC00023317-07', 'NCGC00023317-08', 'NCGC00255376-01', 'NCGC00261185-01', 'BB166159', 'Bezafibrate, analytical reference material', 'BCP0726000153', 'SBI-0051715.P002', '2-(4-(2-(4-chlorobenzamido)ethyl)phenoxy)', 'AB00052265', 'B3346', 'NS00000219', 'SW196871-4', 'D01366', 'D70191', 'AB00052265-15', 'AB00052265_16', 'AB00052265_17', 'EN300-18539646', 'Q577387', 'SR-01000000106-3', 'SR-01000000106-4', 'SR-01000000106-5', 'W-106291', 'BRD-K46018455-001-06-0', 'BRD-K46018455-001-17-7', 'SR-01000000106-10', 'Bezafibrate, European Pharmacopoeia (EP) Reference Standard', '2-(4-(2-parachlorobenzamidoethyl)phenoxy)-2-methylpropionic acid', '2-[4-[2-(4-chlorobezamide)ethyl]phenoxy]-2-methylpropanoic acid', '2-[4-(2-{[(4-chlorophenyl)carbonyl]amino}ethyl)phenoxy]-2-methylpropanoic acid', 'bezafibrate', 'Bezafibrate', '41859-67-0']	361.108086	2.9826700000000006	both	mcedrug	pluskal_fda_drugs_5005_B7_id
ASOADIZOVZTJSR-UHFFFAOYSA-N	ASOADIZOVZTJSR	Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl	Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl	Opicapone	['Opicapone', '923287-50-7', 'ongentys', 'BIA 9-1067', '2,5-Dichloro-3-(5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl)-4,6-dimethylpyridine 1-oxide', 'BIA-91067', 'BIA-9-1067', 'CHEMBL1089318', 'compound 37d (PMID: 20334432)', 'compound 37d [PMID: 20334432]', '5-(3-(2,5-DICHLORO-4,6-DIMETHYL-1-OXY-PYRIDIN-3-YL)-(1,2,4)OXADIAZOL-5-YL)-3-NITROBENZENE-1,2-DIOL', 'opicaponum', 'Ontilyv', 'Opicapona', 'Opicapone [INN]', 'OPICAPONE [JAN]', 'OPICAPONE [MI]', 'OPICAPONE [USAN]', 'OPICAPONE [WHO-DD]', 'SCHEMBL539065', 'GTPL8988', 'OPICAPONE [ORANGE BOOK]', 'SCHEMBL17559532', 'SCHEMBL19205880', 'N04BX04', 'CHEBI:134699', 'DTXSID601026417', 'BCP24268', 'EX-A5000', 'BDBM50019329', 'ZB1234', 'AT23149', 'DB11632', 'SB17488', 'NCGC00390666-01', 'HY-14896', 'MS-27141', 'BIA 9-1067BIA 9-1067', 'NS00072087', 'A922596', 'EN300-20385166', 'Q27088208', 'BIA 9-1067; BIA 91067; BIA-91067; BIA91067', '(4Z)-4-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-2H-1,2,4-oxadiazol-5-ylidene]-2-hydroxy-6-nitrocyclohexa-2,5-dien-1-one', '2,5-DICHLORO-3-[5-(3,4-DIHYDROXY-5-NITROPHENYL)-1,2,4-OXADIAZOL-3-YL]-4,6-DIMETHYLPYRIDIN-1-IUM-1-OLATE', '5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol', 'Opicapone', 'Opicapone', '923287-50-7']	411.997739	1.1051499999999996	both	mcedrug	pluskal_fda_drugs_5005_B7_id
GSDSWSVVBLHKDQ-JTQLQIEISA-N	GSDSWSVVBLHKDQ	CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	LEVOFLOXACIN	['LEVOFLOXACIN', '100986-85-4', 'Levaquin', 'Quixin', '(-)-Ofloxacin', 'Cravit', 'Iquix', 'Tavanic', '(S)-Ofloxacin', 'Ofloxacin S-(-)-form', 'Levofloxacine', 'L-Ofloxacin', 'Levofloxacino', 'Levofloxacinum', 'Elequine', 'Oftaquix', 'Levofloxacin Anhydrous', 'Floxacin', 'Volequin', 'Nofaxin', '(S)-(-)-Ofloxacin', 'DR-3355', 'FLUOROQUINOLONE', 'Unibiotic', 'Venaxan', 'Loxof', 'HR 355', 'Levofloxacin hydrate', 'RWJ 25213-097', 'MP-376', 'CCRIS 4074', 'Quinsair', 'Levofloxacin (Levaquin)', 'UNII-RIX4E89Y14', 'RWJ-25213', 'Ofloxacin, (s)-', 'NSC-758709', 'Levofloxacin (INN)', 'RIX4E89Y14', '7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (3S)-', 'CHEBI:63598', 'LEVAQUIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'HSDB 8028', 'Levaquin (TN)', 'MP 376', '(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'Levofloxacin (as hemihydrate)', '(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'DTXSID0041060', 'Ofloxacin s-(-)-form hemihydrate', 'Dynaquin', 'MMV687798', 'NSC 758709', 'LEVOFLOXACIN [INN]', 'LVFX', '(3S)-(-)-9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid', '(S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', '(S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'LFX', 'Levofloxacine [INN-French]', 'Levofloxacinum [INN-Latin]', 'Levofloxacino [INN-Spanish]', 'UNII-6GNT3Y5LMF', 'DR3355', 'Aeroquin', 'Levofloxacin [USAN:INN:JAN]', 'LEVOFLOXACIN (MART.)', 'LEVOFLOXACIN (USP-RS)', 'MFCD00865049', 'DTXSID60160533', '(S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzooxazine-6-carboxylic acid', '(S)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', 'SMR000466387', 'Cravit (TN)', 'S-(-)-Ofloxacin', 'LEVOFLOXACIN (USP MONOGRAPH)', 'Anhydrous, Levofloxacin', 'Ofloxacin, (S)-Isomer', 'Levofiexacin', 'Ofloxcacin', 'LEVOFLOXACIN HEMIHYDRATE (EP MONOGRAPH)', 'S-ofloxacin', 'Cravit IV', 'Levofloxacin,(S)', 'Anhydrous Ofloxacin', 'DR-3355: L-isomer of ofloxacin', 'HR-355', 'Spectrum_001719', 'CPD000466387', 'Spectrum2_001676', 'Spectrum3_000995', 'Spectrum4_001123', 'Spectrum5_001438', 'SCHEMBL15397', 'BSPBio_002689', 'KBioGR_001605', 'KBioSS_002199', '(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'fluoro-methyl-(4-methylpiperazin-1-yl)-oxo-[?]carboxylic acid', 'MLS000759524', 'MLS001165709', 'MLS001423977', 'LEVOFLOXACIN [WHO-DD]', 'SPECTRUM1504260', 'SPBio_001891', 'DTXCID2083024', 'DTXCID8021060', 'GTPL10911', 'KBio2_002199', 'KBio2_004767', 'KBio2_007335', 'KBio3_001909', 'J01MA12', 'S01AE05', 'GSDSWSVVBLHKDQ-JTQLQIEISA-N', 'HMS1922J07', 'HMS2051G04', 'HMS2090O10', 'HMS2093E18', 'HMS2232G06', 'Pharmakon1600-01504260', 'EX-A1488', 'HY-B0330', 'Levofloxacin, >=98.0% (HPLC)', 'BDBM50366826', 'CCG-39093', 'DE-108', 'NSC755604', 'NSC758709', 's1940', 'OFLOXACIN S-(-)-FORM [MI]', 'AKOS008901361', 'AKOS015895104', 'AC-7593', 'DB01137', 'NC00094', 'NSC-755604', 'NCGC00178529-01', 'NCGC00178529-02', 'NCGC00178529-03', 'NCGC00178529-06', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 2,3-dihydro-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (S)-', 'AS-31796', 'Levofloxacin, analytical reference material', 'SBI-0206768.P001', 'L0193', 'NS00010154', 'C07660', 'D08120', 'AB00171657-12', 'AB00171657-13', 'AB00171657_14', 'AB00171657_15', 'Q424193', 'SR-05000001999', 'Levofloxacin, Antibiotic for Culture Media Use Only', 'Q-201295', 'SR-05000001999-1', 'BRD-K09471561-001-06-7', 'tert-butyl?2-(hydroxymethyl)pyrrolidine-1-carboxylate', 'LEVOFLOXACIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Z1590790198', '()-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1;()-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1', '(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(2S)-7-Fluoro-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate', '(S)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]-benzoxazine-6-carboxylic acid', 'LEVOFLOXACIN', 'Levofloxacin', '100986-85-4']	361.143784	1.11774	positive	mcedrug	pluskal_fda_drugs_5005_B8_id
GDLIGKIOYRNHDA-UHFFFAOYSA-N	GDLIGKIOYRNHDA	CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2	CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2	clomipramine	['clomipramine', 'Chlorimipramine', '303-49-1', 'Monochlorimipramine', '3-Chloroimipramine', 'Hydiphen', 'Anafranil base', 'Clomicalm', 'Anafranil (free base)', 'Clomipramina', '3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine', 'Clomipraminum', 'Clomipraminum [INN-Latin]', 'Clomipramina [INN-Spanish]', 'Anapramine', 'NSC 169865', '3-Chloro-Iminodibenzyl', '3-Chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine', 'EINECS 206-144-2', 'UNII-NUV44L116D', '5H-Dibenz(b,f)azepine, 10,11-dihydro-3-chloro-5-(3-(dimethylamino)propyl)-', '5H-Dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-', 'NSC-169865', 'BRN 1323477', 'Clomipramine (INN)', 'NUV44L116D', 'DTXSID6022844', 'CHEBI:47780', 'HSDB 7746', '5H-Dibenz(b,f)azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-', 'Anafranil (TN)', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine', '5H-Dibenz(b,f)azepine, 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-', 'DTXCID602844', 'Chlomipramine', 'G 34586', '5-20-08-00103 (Beilstein Handbook Reference)', '3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine', 'NCGC00015264-08', 'CLOMIPRAMINE [INN]', 'Clomipraminum (INN-Latin)', 'Clomipramina (INN-Spanish)', 'N,N-Dimethyl-7-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine-5-propanamine-2,4-D2', 'Clomipramine [INN:BAN]', '2241983-11-7', 'Anapramine; Chlorimipramine;G 34586; NSC 169865', '3-chloro-10,11-dihydro-N,N-dimethyl-5H-Dibenz(b,f)azepine-5-propanamine', '3-CHLORO-10,11-DIHYDRO-N,N-DIMETHYL-5H-DIBENZ[B,F]AZEPINE-5-PROPANAMINE', 'CAS-303-49-1', 'CLOMIPRAMINE (EMA EPAR VETERINARY)', 'CLOMIPRAMINE [EMA EPAR VETERINARY]', 'NSC169865', 'CAS-17321-77-6', 'Maronil', '3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine', '3-(3-chloro-10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N-dimethyl-1-propanamine', '3-(3-chloro-10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N-dimethylpropan-1-amine', '5H-Dibenz[b,f]azepine, 3-chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-', 'CLOMIPRIMINE', 'Spectrum_000444', 'Tocris-0457', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride', 'Prestwick0_000269', 'Prestwick1_000269', 'Prestwick2_000269', 'Prestwick3_000269', 'Spectrum2_001729', 'Spectrum3_001707', 'Spectrum4_000350', 'Spectrum5_001235', 'CLOMIPRAMINE [MI]', 'Lopac-C-7291', 'Biomol-NT_000151', 'CHEMBL415', 'CLOMIPRAMINE [HSDB]', 'CLOMIPRAMINE [VANDF]', 'BIDD:PXR0151', 'Lopac0_000307', 'Oprea1_312582', 'SCHEMBL35423', 'BSPBio_000118', 'BSPBio_003294', 'KBioGR_000759', 'KBioSS_000924', 'cid_68539', 'CLOMIPRAMINE [WHO-DD]', 'DivK1c_000797', 'SPBio_001778', 'SPBio_002337', 'BPBio1_000130', 'BPBio1_000661', 'GTPL2398', 'BDBM77970', 'HY-B0457A', 'KBio1_000797', 'KBio2_000924', 'KBio2_003492', 'KBio2_006060', 'KBio3_002514', 'N06AA04', 'NINDS_000797', 'HMS3428J14', 'AMY32531', 'Tox21_110117', 'MFCD00242755', 'MFCD31699980', 'PDSP1_000241', 'PDSP2_000240', '10,11-dihydro-3-chloro-5-(3-(dimethylamino)propyl)-5H-dibenz(b,f)azepine', 'AKOS001487687', 'Tox21_110117_1', 'AB05476', 'CCG-110307', 'DB01242', 'DS-6718', 'SDCCGSBI-0050295.P004', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine', 'IDI1_000797', 'NCGC00015264-01', 'NCGC00015264-02', 'NCGC00015264-03', 'NCGC00015264-04', 'NCGC00015264-05', 'NCGC00015264-06', 'NCGC00015264-07', 'NCGC00015264-09', 'NCGC00015264-10', 'NCGC00015264-13', 'NCGC00015264-25', 'NCGC00024355-02', 'NCGC00024355-04', 'NCGC00024355-05', 'SY246341', 'SBI-0050295.P003', '2-Bromo-3-ethoxy-6-fluorophenylboronicacid', 'AB00053695', 'CS-0012495', 'NS00000038', 'C06918', 'C74557', 'D07727', 'Q58713', 'AB00053695-14', 'AB00053695_15', 'AB00053695_16', 'EN300-6733614', 'L000890', '3-Chloro-5-[3-(dimethylamino)propyl]-10,f]azepine', '5H-Dibenz[b, 3-chloro-10,11-dihydro-N,N-dimethyl-', 'BRD-K52989797-001-01-1', 'BRD-K52989797-003-05-8', 'BRD-K52989797-003-16-5', 'WLN: T C676 BN & T & J B3N1 & 1 EG', '5H-Dibenz[b, 10,11-dihydro-3-chloro-5-[3-(dimethylamino)propyl]-', '5H-Dibenz[b, 3-chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-', '3-chloro-5-(3-dimethylamino)-propyl)-10,11-dihydro-5H-dibenz(b,f)azepine', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-amine;hydrochloride', '3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine #', '3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine', '5H-Dibenz(b,f)azepine, 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro- (8CI)', 'N-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N,N-dimethylamine', '(3-{5-chloro-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine', '(3-{5-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine', '3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine;hydrochloride', '3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-1-propanamine;hydrochloride', 'CIM', 'Clomipramine hydrochloride', '17321-77-6', 'Clomipramine HCL', 'Anafranil', '3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride', 'Anaphranil', 'Chlorimipramine hydrochloride', '3-Chloroimipramine hydrochloride', 'Chloroimipramine monohydrochloride', 'UNII-2LXW0L6GWJ', '2LXW0L6GWJ', 'Clomipramine (hydrochloride)', 'EINECS 241-344-3', 'Clomipramine Monohydrochloride', 'NSC-759323', 'CHEBI:3755', 'DTXSID3042633', 'Anafranil hydrochloride', '3-Chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine monohydrochloride', '5H-Dibenz(b,f)azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-, monohydrochloride', 'MLS000028511', 'Clomipramine.HCl', 'DTXCID1022633', 'G-34586', 'MFCD00069234', 'NSC 759323', 'SMR000058295', 'Clomipramine hydrochloride [USAN:USP:JAN]', '5H-Dibenz(b,f)azepine, 10,11-dihydro-3-chloro-5-(3-(dimethylamino)propyl)-, monohydrochloride', '(3-{5-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine hydrochloride', '5H-Dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-, hydrochloride (1:1)', '3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride', '3-chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine monohydrochloride', 'CLOMIPRAMINE HYDROCHLORIDE (MART.)', 'CLOMIPRAMINE HYDROCHLORIDE [MART.]', 'CLOMIPRAMINE HYDROCHLORIDE (USP-RS)', 'CLOMIPRAMINE HYDROCHLORIDE [USP-RS]', 'C19H24Cl2N2', 'Clomipramine hydrochloride (USAN:USP:JAN)', 'CLOMIPRAMINE HYDROCHLORIDE (EP MONOGRAPH)', 'CLOMIPRAMINE HYDROCHLORIDE [EP MONOGRAPH]', 'CLOMIPRAMINE HYDROCHLORIDE (USP MONOGRAPH)', 'CLOMIPRAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000003088', 'CaniQuell', 'Clomicalm Tablets', 'Prestwick_72', '3-(3-chloro-10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride', '3-(3-chloro-10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride', 'VR-776', 'CPD000058295', 'I615', 'Opera_ID_368', 'Hydrochloride, Clomipramine', 'SCHEMBL41747', 'MLS001074205', 'MLS002222159', 'MLS002548879', 'SPECTRUM2300061', 'REGID_for_CID_68539', 'CHEMBL1200710', 'Clomipramine hydrochloride- Bio-X', 'WIMWMKZEIBHDTH-UHFFFAOYSA-N', 'Clomipramine Hydrochloride Capsules', 'HMS1568F20', 'Pharmakon1600-02300061', 'AMY40405', 'BCP28468', 'HY-B0457', 'Tox21_301819', 'Tox21_500307', 'CCG-39492', 'NSC759323', 's2541', 'Anafranil hydrochloride; Chloripramine', 'AKOS015895084', 'Clomipramine hydrochloride (Anafranil)', 'Clomipramine.HCl, 1mg/ml in Methanol', 'AC-8082', 'Clomipramine hydrochloride (JP17/USP)', 'CLOMIPRAMINE HYDROCHLORIDE [MI]', 'KS-1044', 'LP00307', 'NC00678', '3-Chloro-10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine hydrochloride', 'CLOMIPRAMINE HYDROCHLORIDE [JAN]', 'CLOMIPRAMINE HYDROCHLORIDE [USAN]', 'NCGC00093756-01', 'NCGC00093756-02', 'NCGC00093756-03', 'NCGC00093756-04', 'NCGC00178275-01', 'NCGC00178275-02', 'NCGC00255897-01', 'NCGC00260992-01', 'BC164325', 'CLOMIPRAMINE HYDROCHLORIDE [VANDF]', 'CLOMIPRAMINE HYDROCHLORIDE [WHO-DD]', 'EU-0100307', 'NS00085000', 'SW196384-4', 'C 7291', 'CLOMIPRAMINE HYDROCHLORIDE [GREEN BOOK]', 'CLOMIPRAMINE HYDROCHLORIDE [ORANGE BOOK]', 'D00811', 'MLS-0090819.0001', 'EN300-6731078', 'Clomipramine hydrochloride, >=98% (HPLC), powder', 'SR-01000003088-2', 'SR-01000003088-4', 'SR-01000003088-5', 'SR-01000003088-9', 'Q27106187', 'Z2756516761', 'Clomipramine Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Clomipramine hydrochloride, British Pharmacopoeia (BP) Reference Standard', '3-Chloro-10,11-dihydro-N,N-dimethyl-5H-dibenz(Z)[b,f]azepine-5-propanamine hydrochloride', 'Clomipramine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Clomipramine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(3-{5-chloro-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine hydrochloride', '3-(3-Chloro-10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N-dimethylpropylamine monohydrochloride', '3-(3-CHLORO-10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE HCL', 'Clomipramine hydrochloride, for microbiological assay, European Pharmacopoeia (EP) Reference Standard', 'clomipramine', 'Clomipramine (hydrochloride)', '17321-77-6']	314.154976	3.6577600000000015	positive	mcedrug	pluskal_fda_drugs_5005_B8_id
SRZNHPXWXCNNDU-RHBCBLIFSA-N	SRZNHPXWXCNNDU	COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21	CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21	cefotetan	['cefotetan', '69712-56-7', 'Cefotetanum', 'Apacef', 'Cefotetanum [INN-Latin]', 'ICI-156834', 'ICI 156,834', 'ICI 156834', '48SPP0PA9Q', 'MLS002153829', 'CHEBI:3499', 'DTXSID1022762', 'Ici-156,834', 'YM 09330', 'NSC-760045', '(6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR001233197', '(6R,7S)-7-(4-(carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid', '7beta-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid', 'Cefotetan Acid', 'C17H17N7O8S4', '(6R,7S)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'UNII-48SPP0PA9Q', 'Cefotetan [USAN:USP:INN:BAN]', 'NCGC00016914-01', 'EINECS 274-093-3', 'CAS-69712-56-7', 'ICI156834', 'BRN 1208088', 'CEFOTETAN [INN]', 'CEFOTETAN [JAN]', 'CEFOTETAN [MI]', 'CEFOTETAN [USAN]', 'Prestwick0_000473', 'Prestwick1_000473', 'Prestwick2_000473', 'Prestwick3_000473', 'CEFOTETAN [VANDF]', 'CEFOTETAN [MART.]', 'CEFOTETAN [WHO-DD]', 'SCHEMBL61376', 'BSPBio_000606', '(6R,7S)-7-(4-(Carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'cid_53025', 'SPBio_002545', 'Cefotetan (JP17/USP/INN)', 'BPBio1_000668', 'CHEMBL474579', 'DTXCID202762', 'CEFOTETAN [USP IMPURITY]', 'BDBM80643', 'GTPL10936', 'CEFOTETAN [USP MONOGRAPH]', 'SRZNHPXWXCNNDU-RHBCBLIFSA-N', 'HMS1569O08', 'HMS2096O08', 'HMS2234C15', 'HMS3713O08', 'AMY28799', 'BCP10745', 'HY-N6670', 'Tox21_110681', 'AKOS015896100', 'AC-2141', 'CCG-220473', 'DB01330', 'NSC 760045', 'NCGC00016914-06', 'NCGC00179507-01', '(6R,7S)-4-((2-Carboxy-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)carbamoyl)-1,3-dithietane-delta(sup 2,alpha)-malonamic acid', '(6R,7S)-7-[[[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid', '(6R,7S)-7-[[4-(1-AMINO-3-HYDROXY-1,3-DIOXOPROPAN-2-YLIDENE)1,3-DITHIETANE-2-CARBONYL]AMINO]-7-METHOXY-3-[(1-METHYLTETRAZOL-5-YL)SULFANYLMETHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl)carbonyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7alpha))-', 'AS-56133', 'AB00513847', 'C2936', 'CS-0092723', 'NS00011561', 'C06886', 'D00260', 'Cefotetan, Antibiotic for Culture Media Use Only', 'A836615', 'EN300-19766312', 'SR-01000842155', 'Q2602246', 'SR-01000842155-3', 'W-104601', '(6R,7S)-4-((2-CARBOXY-7-METHOXY-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-7-YL)CARBAMOYL)-1,3-DITHIETANE-.DELTA.(SUP 2,.ALPHA.)-MALONAMIC ACID', '(6R,7S)-7-(4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carboxamido)-7-methoxy-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-oxomethyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[[4-(2-amino-1-carboxy-2-keto-ethylidene)-1,3-dithietane-2-carbonyl]amino]-8-keto-7-methoxy-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[[4-[1-azanyl-3-oxidanyl-1,3-bis(oxidanylidene)propan-2-ylidene]-1,3-dithietan-2-yl]carbonylamino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-{4-[carbamoyl(carboxy)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'disodium 7-[[4-(2-amino-1-carboxylato-2-oxo-ethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'cefotetan', 'Cefotetan', '69712-56-7']	575.002145	-1.5055099999999977	both	mcedrug	pluskal_fda_drugs_5005_B8_id
PJDFLNIOAUIZSL-UHFFFAOYSA-N	PJDFLNIOAUIZSL	C=CC(N)CCC(=O)O	C=CC(N)CCC(=O)O	vigabatrin	['vigabatrin', '4-aminohex-5-enoic acid', '60643-86-9', 'Sabril', '68506-86-5', '4-Amino-5-hexenoic acid', 'gamma-Vinyl GABA', 'Vigabatrine', '5-Hexenoic acid, 4-amino-', 'gamma-Vinyl-GABA', 'gamma Vinyl GABA', 'Vigabatrinum', 'MDL-71754', '4-Aminohexenoic acid', 'gamma-Vinyl-gamma-Aminobutyric Acid', 'RMI-71754', 'C6H11NO2', 'CPP-109', 'GVG', 'MDL 71,754', 'CPP109', '(+/-)-Vigabatrin', 'VINYL GAMMA-AMINOBUTYRIC ACID', 'GR120KRT6K', '(+/-)-gamma-Vinyl GABA', '(+/-)-gamma-Vinyl-GABA', 'CHEMBL89598', 'DTXSID4041153', 'CHEBI:63638', 'Vigabatrine [French]', 'Vigabatrinum [Latin]', '(+/-)-4-aminohex-5-enoic acid', 'Vigabatrina [Spanish]', 'MFCD00274577', 'NCGC00016087-06', 'Vigabatrina', 'Sabrilex', 'Sabril (TN)', 'Vigabatrin [USAN:INN:BAN]', 'RMI-71890', 'MDL 71754', 'RMI 71754', '4-aminohex-5-enoic acid/S(+)-Gamma-VIGABATRIN', 'Hexenoic acid, 4-amino', 'SR-01000075653', 'UNII-GR120KRT6K', '(+-)-gamma-Vinyl GABA', '4-Amino-hex-5-enoic acid', 'Kigabeq', 'rac-Vigabatrin', 'MFCD00274076', '(1)-4-Aminohex-5-enoic acid', 'CPP 109', '(R,S)-4-Amino-5-hexenoic acid', 'Vigabatrin [INN]', 'Prestwick_837', '-Vinyl-GABA', 'EINECS 270-929-6', '.gamma.-vinyl GABA', '.gamma.-Vinyl-GABA', 'Spectrum_000368', '4-amino-5-hexenoicacid', 'SpecPlus_000664', 'VIGABATRIN [MI]', '(y)-gamma-Vinyl GABA', 'VIGABATRIN [JAN]', 'Prestwick0_000501', 'Prestwick1_000501', 'Prestwick2_000501', 'Prestwick3_000501', 'Spectrum3_001825', 'VIGABATRIN [USAN]', '(?)-gamma-Vinyl GABA', 'VIGABATRIN [VANDF]', 'Biomol-NT_000247', 'V 8261', 'VIGABATRIN [MART.]', 'VIGABATRIN [USP-RS]', 'VIGABATRIN [WHO-DD]', 'Lopac0_001277', 'M071754', 'SCHEMBL26714', 'BSPBio_000421', 'BSPBio_003469', 'KBioSS_000848', 'Vigabatrin (JAN/USP/INN)', '(A+/-)-gamma-Vinyl GABA', 'DivK1c_006760', 'SPECTRUM1502036', '(+/-)-?-Vinyl GABA', 'SPBio_002342', '(+/-)-4-Aminohexenoic acid', 'BPBio1_000465', 'BPBio1_000925', 'GTPL4821', 'DTXCID2021153', 'VIGABATRIN [ORANGE BOOK]', 'Vinyl .gamma.-aminobutyric Acid', 'HSDB 8395', 'KBio1_001704', 'KBio2_000848', 'KBio2_003416', 'KBio2_005984', 'KBio3_002973', 'VIGABATRIN, (+/-)-', 'AMY6474', 'VIGABATRIN [EP MONOGRAPH]', 'S(+)-4-AMINOHEXENOICACID', 'HMS1569F03', 'HMS2094M21', 'HMS2096F03', 'HMS3263P16', 'VIGABATRIN [USP MONOGRAPH]', 'BCP16220', 'Tox21_110301', 'Tox21_501277', 'BDBM50118886', 'HB0868', 'AKOS015854596', 'CCG-205350', 'CS-0791', 'DB01080', 'LP01277', 'SDCCGSBI-0051243.P004', '.gamma.-Vinyl-.gamma.-aminobutyric acid', 'NCGC00016087-03', 'NCGC00016087-04', 'NCGC00016087-05', 'NCGC00016087-07', 'NCGC00016087-08', 'NCGC00016087-09', 'NCGC00016087-11', 'NCGC00016087-22', 'NCGC00024802-02', 'NCGC00024802-03', 'NCGC00024802-04', 'NCGC00024802-05', 'NCGC00024802-06', 'NCGC00261962-01', 'AS-11778', 'HY-15399', 'SY263247', 'SBI-0051243.P003', '( inverted question mark)-gamma-Vinyl GABA', 'CAS-68506-86-5', 'AB00053309', 'EU-0101277', 'FT-0675811', 'FT-0675812', 'FT-0700968', 'gamma-Vinyl GABA; 4-Amino-5-hexenoic acid', 'NS00000678', 'C07500', 'D00535', 'EN300-245587', 'AB00053309_04', 'A853593', 'Q421663', 'Q-201924', 'SR-01000075653-1', 'SR-01000075653-4', 'SR-01000075653-6', 'BRD-A07893380-001-01-6', 'Z1255431434', 'Vigabatrin, European Pharmacopoeia (EP) Reference Standard', 'Vigabatrin, United States Pharmacopeia (USP) Reference Standard', 'Vigabatrin (hydrochloride)', '1391054-02-6', 'vigabatrin', 'Vigabatrin (hydrochloride)', '1391054-02-6']	129.078979	0.3645	positive	mcedrug	pluskal_fda_drugs_5005_B8_id
VRYMTAVOXVTQEF-UHFFFAOYSA-N	VRYMTAVOXVTQEF	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	Moxisylyte	['Moxisylyte', 'Thymoxamine', '54-32-0', 'Acetoxythymoxamine', 'Carlytene', 'Moxilite', 'Moxisylyt', 'Arlytene', 'Opilon', 'Sympal', 'Vasoklin', 'Moxisylyte HCl', '(2-(4-Acetoxy-2-isopropyl-5-methylphenoxy)ethyl)dimethylamine', '4-(2-(Dimethylamino)ethoxy)-5-isopropyl-2-methylphenyl acetate', 'PW8QYA7KI0', 'Timoxamina', 'Moxisylyte (INN)', 'Thymoxamine hcl', 'MOXISYLYTE [INN]', '6-Acetoxythymol 2-(dimethylamino)ethyl ether', 'Arlytene; Moxilite; Moxisylite; Moxisylyt; Moxisylyte', 'Moxisilita', 'Moxisylytum', '[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate', 'Moxisylytum [INN-Latin]', 'Moxisilita [INN-Spanish]', 'NCGC00015678-02', 'CAS-964-52-3', 'EINECS 200-204-1', 'UNII-PW8QYA7KI0', 'Moxisylyte [INN:BAN:DCF]', 'Carlytene (TN)', 'Phenol, 4-(2-(dimethylamino)ethoxy)-2-methyl-5-(1-methylethyl)-, acetate (ester)', 'Carvacrol, 5-(2-(dimethylamino)ethoxy)-, acetate (ester)', 'MOXISYLYTE [MI]', 'Prestwick0_000042', 'Prestwick1_000042', 'Prestwick2_000042', 'Prestwick3_000042', 'Lopac-M-5154', '4-(2-(Dimethylamino)ethoxy)-2-methyl-5-(1-methylethyl)phenol acetate (ester)', 'MOXISYLYTE [WHO-DD]', 'Lopac0_000767', '4-Dimethylaminoethoxycarvacrol', 'BSPBio_000163', 'SCHEMBL456546', 'SPBio_002084', 'BPBio1_000181', 'CHEMBL159226', 'DTXSID4023339', 'CHEBI:94754', 'GTPL12306', 'Pharmakon1600-01506079', 'BDBM50452139', 'NSC759308', '((6-Acetoxythymoxy)ethyl)dimethylamine', 'CCG-204852', 'DB09205', 'NSC-759308', 'SDCCGSBI-0050745.P003', 'NCGC00015678-01', 'NCGC00015678-03', 'NCGC00015678-04', 'NCGC00015678-05', 'NCGC00015678-06', 'NCGC00015678-07', 'NCGC00015678-08', 'NCGC00015678-13', 'NCGC00024362-03', 'SBI-0050745.P002', 'NS00009367', '5-(2-(Dimethylamino)ethoxy)carvacrol acetate', 'D08239', 'EN300-18567368', 'Q646045', 'SR-01000000205-7', 'BRD-K81144366-003-03-1', 'CARVACROL, 5-(2-(DIMETHYLAMINO)ETHOXY)-, ACETATE', '[2-(4-Acetoxy-2-isopropyl-5-methylprhenoxy)ethyl]dimethylamine', '4-(2-Dimethylaminoethoxy)-2-methyl-5-isopropylphenyl acetate', '4-(2-Dimethylaminoethoxy)-5-isopropyl-2-methylphenyl acetate', '4-[2-(Dimethylamino)ethoxy]-2-methyl-5-(methylethyl)phenyl acetate', '4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetate', '4-{[2-(dimethylamino)ethyl]oxy}-2-methyl-5-(1-methylethyl)phenyl acetate', 'Phenol, 4-[2-(dimethylamino)ethoxy]-2-methyl-5-(1-methylethyl)-, acetate', 'acetic acid [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] ester', 'Moxisylyte (hydrochloride)', '964-52-3', 'Moxisylyte', 'Moxisylyte (hydrochloride)', '964-52-3']	279.183444	1.94988	positive	mcedrug	pluskal_fda_drugs_5005_B8_id
MVWVFYHBGMAFLY-UHFFFAOYSA-N	MVWVFYHBGMAFLY	O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1	O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1	Ziprasidone	['Ziprasidone', '146939-27-7', 'Geodon', 'Zeldox', 'Zipradon', 'ziprasidona', 'ziprasidonum', 'UNII-6UKA5VEJ6X', '6UKA5VEJ6X', 'CP 88059', 'Ziprasidone (INN)', 'DTXSID4023753', 'CHEBI:10119', 'HSDB 7745', '5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindolin-2-one', 'CP-88059', '5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one', 'CHEMBL708', '2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-', '5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one', 'DTXCID403753', 'ziprazidone', 'ZIPRASIDONE [INN]', 'Ziprasidone [INN:BAN]', 'ZIPRASIDONE (MART.)', 'ZIPRASIDONE [MART.]', '5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one', 'Zipradon (TN)', '2H-Indol-2-one, 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2h-indol-2-one', '5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one', 'CAS-146939-27-7', 'NCGC00186050-01', 'CP-88059-27', '5-(2-(4-(1,2-benzothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', 'Ziprasidone- Bio-X', 'Ziprasidone free base', '6-chloro-5-', 'ZIPRASIDONE [MI]', '5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride monohydrate', 'ZIPRASIDONE [HSDB]', 'GTPL59', 'C07568', 'ZIPRASIDONE [VANDF]', 'SCHEMBL28028', 'ZIPRASIDONE [WHO-DD]', 'MLS000759435', 'BIDD:GT0042', 'N05AE04', 'HMS3742M19', 'BVB74558', 'Tox21_112194', 'Tox21_113525', 'BDBM50048803', '5-(2-(4-(1,2-benzisothiazol-3-yl)piperazinyl)ethyl)-6-chlorooxindole', 'AKOS015900383', 'Tox21_112194_1', 'AM90310', 'CS-1071', 'DB00246', 'SDCCGSBI-0633778.P001', '5-(2-(4-(3-benzisothiazolyl)piperazinyl)ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', '5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one', 'NCGC00263539-01', 'NCGC00263539-03', 'NCGC00263539-05', 'NCGC00263539-13', 'AC-23360', 'BZ164575', 'HY-14542', 'SMR000466328', 'NS00004565', 'Z0034', 'Ziprasidone, 1mg/ml in 1,2-Dimethoxyethane', 'VU0286234-2', 'D08687', 'D92803', 'AB00639925-02', 'AB00639925-04', 'AB00639925_05', 'AB00639925_06', 'EN300-7415908', 'A807468', 'A808568', 'L000659', 'Q205517', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one', 'CP88059;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)-ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2H-indole-2-one', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one (Ziprasidone)', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one(Norastemizole)', 'Ziprasidone', 'Ziprasidone', '146939-27-7']	412.11246	2.5099400000000003	positive	mcedrug	pluskal_fda_drugs_5005_B8_id
BQJODPIMMWWMFC-UHFFFAOYSA-N	BQJODPIMMWWMFC	CCN(CC)C(=O)c1cc(OC)c(O)cc1	CCN(CC)C(=O)c1cc(OC)c(O)cc1	ETHAMIVAN	['ETHAMIVAN', 'Etamivan', 'Vanillic acid diethylamide', '304-84-7', 'Emivan', 'Vandid', 'Analepticon', 'Etamivanum', 'N,N-Diethylvanillamide', 'Cardiovanil', 'Corivanil', 'Diethamivan', 'Simaron', 'Diethylvanillamide', 'Ventilone', 'Romecor', 'Sevanil', 'Benzamide, N,N-diethyl-4-hydroxy-3-methoxy-', 'N,N-Diethyl-4-hydroxy-3-methoxybenzamide', 'Cardiovamil', 'Sevinal', 'Diethylamide de vanillique', 'Vanillic acid N,N-diethylamide', 'Vanillinsaeure-diaethylamid', 'Vanillamide, N,N-diethyl-', '3-Methoxy-4-hydroxybenzoic acid diethylamide', 'Etamivan [INN]', 'NSC-406087', 'MLS000028445', 'N,N-diethyl-4-hydroxy-3-methoxy-benzamide', 'M44O63YPV9', 'DTXSID3023007', 'Ethamivan;N,N-Diethylvanillamide', 'NSC406087', 'NCGC00015397-02', 'NCGC00015397-06', 'CAS-304-84-7', 'SMR000058359', 'DTXCID103007', 'Etamivanum [INN-Latin]', 'SR-01000003047', 'Ethamivan [USAN:USP]', 'Vanillinsaeure-diaethylamid [German]', 'EINECS 206-157-3', 'NSC 406087', 'BRN 2694478', 'UNII-M44O63YPV9', 'Clairvan', 'AI3-20163', '2xdl', 'Prestwick_909', 'Vandid (TN)', 'Vanillamide,N-diethyl-', 'N, N-Diethylvanillamide', 'Opera_ID_522', 'ETHAMIVAN [MI]', 'Ethamivan (USAN/INN)', 'ETHAMIVAN [USAN]', 'Prestwick0_000500', 'Prestwick1_000500', 'Prestwick2_000500', 'Prestwick3_000500', 'Lopac-E-0137', 'ETAMIVAN [MART.]', 'ETAMIVAN [WHO-DD]', 'Lopac0_000459', 'BSPBio_000399', '4-10-00-01481 (Beilstein Handbook Reference)', 'MLS001146918', 'SCHEMBL119823', 'SPBio_002320', 'BPBio1_000439', 'CHEMBL1229908', 'vanillic acid N,N-diethyl amide', 'CHEBI:92675', 'HMS1569D21', 'HMS2094A19', 'HMS2096D21', 'HMS2231D12', 'HMS3261K20', 'HMS3369J14', 'HMS3713D21', 'Pharmakon1600-01505994', 'HY-B1096', 'Tox21_110135', 'Tox21_110136', 'Tox21_500459', 'WLN: 2N2 & VR DQ CO1', 'BDBM50482752', 'NSC759302', 'AKOS003382844', 'Tox21_110135_1', '2-METHYL-4-DIETHYLAMIDE-PHENOL', 'CCG-204551', 'CS-4684', 'DB08989', 'LP00459', 'NSC-759302', 'SDCCGSBI-0050444.P003', 'NCGC00015397-01', 'NCGC00015397-03', 'NCGC00015397-04', 'NCGC00015397-05', 'NCGC00015397-07', 'NCGC00015397-08', 'NCGC00015397-10', 'NCGC00015397-15', 'NCGC00023704-03', 'NCGC00023704-04', 'NCGC00261144-01', 'BP-12587', 'MS-23252', 'Benzamide,N-diethyl-4-hydroxy-3-methoxy-', 'SBI-0050444.P002', 'EU-0100459', 'N,N-Diethyl-4-hydroxy-3-methoxybenzamide #', 'NS00002944', 'N,N-diethyl-4-hydroxy-3-(methyloxy)benzamide', 'D04080', 'E 0137', 'F85239', 'EN300-7522809', 'J-017977', 'Q5402414', 'SR-01000003047-2', 'SR-01000003047-5', 'BRD-K38055836-001-03-9', '2DL', 'ETHAMIVAN', 'Etamivan', '304-84-7']	223.120843	0.9032699999999998	positive	mcedrug	pluskal_fda_drugs_5005_B8_id
BMOVQUBVGICXQN-UHFFFAOYSA-N	BMOVQUBVGICXQN	CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O	CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O	clinofibrate	"['clinofibrate', '30299-08-2', 'Lipoclin', 'S-8527', '2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoic acid', ""butanoic acid, 2,2'-[cyclohexylidenebis(4,1-phenyleneoxy)]bis[2-methyl-"", '0374EZJ8CU', 'DTXSID6046638', 'MFCD00865769', 'NCGC00167453-01', 'NCGC00167453-02', ""2,2'-(Cyclohexylidenebis(p-phenyleneoxy))bis(2-methylbutyric acid)"", ""2,2'-((Cyclohexane-1,1-diylbis(4,1-phenylene))bis(oxy))bis(2-methylbutanoic acid)"", 'DTXCID4026638', 'Clinofibrato', 'Clinofibratum', 'Clinofibrate [INN:JAN]', ""Butanoic acid, 2,2'-(cyclohexylidenebis(4,1-phenyleneoxy))bis(2-methyl-"", 'Clinofibratum [INN-Latin]', '2-(4-{1-[4-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoic acid', 'Clinofibrato [INN-Spanish]', 'S 8527', 'CAS-30299-08-2', 'BRN 2230067', 'UNII-0374EZJ8CU', 'Lipoclin (TN)', ""2,2'-(4,4'-Cyclohexylidenediphenoxy)-2,2'-dimethyldibutyric acid"", 'CLINOFIBRATE [MI]', ""2,2'-(Cyclohexylidenebis(4,1-phenyleneoxy))bis(2-methylbutanoic acid)"", ""2,2'-Cyclohexane-1,1-diylbis(p-phenyleneoxy)bis(2-methylbutyric acid)"", 'CLINOFIBRATE [INN]', 'CLINOFIBRATE [JAN]', 'Clinofibrate (JP17/INN)', 'SCHEMBL31290', 'CLINOFIBRATE [MART.]', 'MLS006010186', 'CLINOFIBRATE [WHO-DD]', 'CHEMBL1897738', 'CHEBI:31412', 'HMS3656N09', ""2,2'-Dimethyl-2,2'-(4,4'-cyclohexylidendiphenoxy)dibuttersaeure"", 'BCP13269', 'Tox21_112457', 's2664', ""2,2'-(Cyclohexylidenebis(4,1-phenyleneoxy))bis(2-methyl)-butanoic acid"", 'AKOS015896391', ""Butyric acid, 2,2'-cyclohexane-1,1-diylbis(p-phenyleneoxy)bis-(2-methyl-"", 'Tox21_112457_1', 'AC-4728', 'CCG-269436', 'CS-6464', 'DB09006', 'NCGC00167453-03', 'AS-13842', 'HY-13528', 'SMR004701292', 'SY053083', 'C3100', 'FT-0659309', 'SW220029-1', 'C74555', 'D01300', 'A876238', 'SR-01000944983', 'Q4116993', 'SR-01000944983-1', ""2,2'-(4,4'-Cyclohexylidenediphenoxy)-2,2'-dimethyldibutanoic Acid"", ""(2S,2'S)-2,2'-(4,4'-(cyclohexane-1,1-diyl)bis(4,1-phenylene))bis(oxy)bis(2-methylbutanoic acid)"", '2,2 inverted exclamation mark -[[Cyclohexane-1,1-diylbis(4,1-phenylene)]bis(oxy)]bis(2-methylbutanoic Acid)', 'clinofibrate', 'Clinofibrate', '30299-08-2']"	468.251189	5.1667600000000045	both	mcedrug	pluskal_fda_drugs_5005_B8_id
YEEZWCHGZNKEEK-UHFFFAOYSA-N	YEEZWCHGZNKEEK	COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1	COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1	zafirlukast	['zafirlukast', '107753-78-6', 'Accolate', 'Olmoran', 'ICI-204219', 'Cyclopentyl (3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methyl-1H-indol-5-yl)carbamate', 'Accoleit', 'Vanticon', 'ICI 204219', 'ICI 204,219', 'Cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate', 'UNII-XZ629S5L50', 'DTXSID5023746', 'CHEBI:10100', 'XZ629S5L50', 'CHEMBL603', 'ICI-204,219', '4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide', 'DTXCID303746', 'Aeronix', 'MFCD00864775', 'NCGC00164547-01', 'NCGC00164547-06', 'ZAFIRLUKAST (MART.)', 'ZAFIRLUKAST [MART.]', 'cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate', 'cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate', 'Zafirst', 'Respix', 'cyclopentyl 3-(2-methoxy-4-(o-tolylsulfonylcarbamoyl)benzyl)-1-methyl-1H-indol-5-ylcarbamate', 'cyclopentyl 3-[2-methoxy-4-[(o-tolylsulfonyl)carbamoyl]benzyl]-1-methylindole-5-carbamate', 'Accolate (TN)', 'CARBAMIC ACID, (3-((2-METHOXY-4-(((2-METHYLPHENYL)SULFONYL)AMINO)CARBONYL)PHENYL)METHYL)-1-METHYL-1H-INDOL-5-YL)-, CYCLOPENTYL ESTER', 'Cyclopentyl 3-{2-methoxy-4-[(o-tolylsulfonyl)carbamoyl]benzyl}-1-methyl-1H-indol-5-ylcarbamate', 'cyclopentyl N-{3-[(2-methoxy-4-{[(2-methylbenzene)sulfonyl]carbamoyl}phenyl)methyl]-1-methyl-1H-indol-5-yl}carbamate', 'N-[3-[[2-Methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]carbamic Acid Cyclopentyl Ester', 'SMR000466316', 'CAS-107753-78-6', 'SR-01000759386', 'zafirlukastum', 'Zafirlukast (JAN/USAN/INN)', 'Zafirlukast [USAN:INN:BAN]', 'Zafirlukast Tablets', 'cyclopentyl 3-(2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl)-1-methyl-1H-indol-5-ylcarbamate', 'ZLK', 'Zafirlukast- Bio-X', '4-(5-cyclopentyloxycarbonylamino-2-methylindol-3-yl-methyl)-3-methoxy-N-O-tolylsulfonylbenzamide', 'Zafirlukast(Accolate)', 'Zafirlukast (Accolate)', 'CPD000466316', 'ZAFIRLUKAST [MI]', 'ZAFIRLUKAST [INN]', 'ZAFIRLUKAST [JAN]', 'ZAFIRLUKAST [USAN]', 'ZAFIRLUKAST [VANDF]', 'SCHEMBL4175', 'ZAFIRLUKAST [WHO-DD]', 'Carbamic acid, (3-((2-methoxy-4-((((2-methylphenyl)sulfonyl)amino)carbonyl)phenyl)methyl)-1-methyl-1H-indol-5-yl)-, cyclopentyl ester', 'cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate', 'MLS000759421', 'MLS001424064', 'MLS006011771', 'BIDD:GT0267', 'GTPL3322', 'Zafirlukast, >=98% (HPLC)', 'R03DC01', 'ZAFIRLUKAST [ORANGE BOOK]', 'YEEZWCHGZNKEEK-UHFFFAOYSA-N', 'HMS2051F12', 'HMS2089J10', 'HMS3393F12', 'HMS3650A04', 'HMS3655E13', 'HMS3713J08', 'HMS3745K03', 'BCP05226', 'Tox21_112176', 'BDBM50009073', 's1633', 'AKOS005577888', 'Tox21_112176_1', 'AC-9018', 'CCG-101025', 'DB00549', 'NC00275', 'SB19079', 'NCGC00164547-02', 'NCGC00164547-03', 'NCGC00164547-04', 'NCGC00164547-05', 'AS-12943', 'BZ164562', 'cyclopentyl (1-methyl-3-{[2-(methyloxy)-4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)phenyl]methyl}-1H-indol-5-yl)carbamate', 'HY-17492', 'MLS000759421-02', 'NS00068414', 'SW197655-3', 'Z0029', 'C07206', 'D00411', 'D92802', 'EN300-123042', 'AB00639922-06', 'AB00639922-08', 'AB00639922_09', 'A801752', 'L001011', 'Q928378', 'Q-201940', 'SR-01000759386-4', 'SR-01000759386-5', 'SR-01000759386-9', 'BRD-K71289571-001-06-4', 'Z1546616205', 'Cyclopentyl 3-(2-methoxy-4-((2-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate', 'Carbamic acid, N-[3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]-, cyclopentyl ester', 'Carbamic Acid,(3-((2-methoxy-4-((((2-methylphenyl)sulfonyl)amino)carbonyl)phenyl)methyl)-1-methyl-1H-indol-5-yl)-, Cyclopentyl Ester', 'Cyclopentyl (3-(2-methoxy-4-((o-tolylsulfonyl)-carbamoyl)benzyl)-1-methyl-1H-indol-5-yl)carbamate', 'cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate', 'Cyclopentyl N-[3-[[2-Methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]carbamate', 'zafirlukast', 'Zafirlukast', '107753-78-6']	575.209007	4.097630000000003	both	mcedrug	pluskal_fda_drugs_5005_B9_id
GSDSWSVVBLHKDQ-UHFFFAOYSA-N	GSDSWSVVBLHKDQ	CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	ofloxacin	['ofloxacin', '82419-36-1', 'Floxin', 'Ofloxacine', 'Tarivid', 'Oxaldin', 'Ocuflox', 'Oflocet', 'Visiren', 'OFLX', 'Hoe-280', 'Ofloxacino', 'Ofloxacinum', 'DL-8280', 'Ofloxacina', 'Exocin', 'Floxin otic', 'Ofloxacin Otic', 'HOE 280', 'Ofloxacinum [Latin]', 'FLOXIN IN DEXTROSE 5%', '83380-47-6', 'ORF 18489', 'CCRIS 5233', 'CHEBI:7731', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'UNII-A4P49JAZ9H', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'A4P49JAZ9H', 'MFCD00226105', 'NSC-727071', 'NSC-758178', 'Exocin (eye drops)', 'BRN 3657947', 'DTXSID3041085', 'FLOXIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'HSDB 8030', 'CHEMBL4', 'J01MA01', 'Dextrofloxacin', 'MLS000028749', 'DTXCID1021085', 'NSC727071', 'Ofloxacinum (Latin)', 'NSC 727071', 'NSC 758178', 'Ofloxacin [USAN:USP:INN:BAN:JAN]', '7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '8-Fluoro-3-methyl-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid', 'OFX', 'Ofloxacina [DCIT]', 'Ofloxacine [French]', 'Exocine', 'Flobacin', 'Ofloxacin 100 microg/mL in Acetonitrile', 'SMR000058192', 'Zanocin', 'Floxil', 'Ofloxacino [Spanish]', 'OFLOXACIN (MART.)', 'OFLOXACIN [MART.]', 'OFLOXACIN (USP-RS)', 'OFLOXACIN [USP-RS]', '(+-)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)(1,4)benzoxazin-6-carbonsaeure', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 2,3-dihydro-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (+-)-', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (+-)-', 'OFLOXACIN (EP MONOGRAPH)', 'OFLOXACIN [EP MONOGRAPH]', 'OFLOXACIN (USP MONOGRAPH)', 'OFLOXACIN [USP MONOGRAPH]', 'DL 8280', 'MFCD00865049', 'PT 01', 'Ofloxacin (USAN:USP:INN:BAN:JAN)', '9-FLUORO-2,3-DIHYDRO-3-METHYL-10-(4-METHYL-1-PIPERAZINYL)-7-OXO-7H-PYRIDO(1,2,3-DE)(1,4)BENZOXAZINE-6-CARBOXYLIC ACID, DL-', 'Floxin (TN)', '(+/-)-Floxin', 'SR-01000076050', 'Monoflocet', 'Ofloxaxin', 'DL-ofloxacin', 'Ofloxacin,(S)', 'NCGC00016948-01', '(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1;(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-(1,4)oxazino(2,3,4-ij)quinoline-6-carboxylic acid', 'Ofloxacin (Floxin)', 'Ofloxacin Ophthalmic', 'Olfoxacin Otic Soln', 'CAS-82419-36-1', 'DL8280', 'Ofloxacin Ophth Soln', '(+-)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'WP-0405', 'Levofloxacin-13C-D3', 'Spectrum_001186', 'OFLOXACIN [INN]', 'OFLOXACIN [JAN]', 'OFLOXACIN [MI]', 'OFLOXACIN [USAN]', 'Opera_ID_1114', 'Prestwick0_000237', 'Prestwick1_000237', 'Prestwick2_000237', 'Prestwick3_000237', 'Spectrum2_001464', 'Spectrum3_001499', 'Spectrum4_000324', 'Spectrum5_001063', 'OFLOXACIN [VANDF]', 'Epitope ID:116889', 'O 8757', 'OFLOXACIN [WHO-DD]', 'Lopac0_000904', 'Oprea1_242882', 'SCHEMBL24373', 'BSPBio_000313', 'BSPBio_003117', 'KBioGR_000667', 'KBioSS_001666', '1261398-33-7', 'fluoro-methyl-(4-methylpiperazin-1-yl)-oxo-[?]carboxylic acid', 'MLS001074203', 'MLS006011774', 'DivK1c_000721', 'SPECTRUM1502044', 'SPBio_001387', 'SPBio_002234', '(S)-Ofloxacin;Levaquin;Quixin', 'Ofloxacin (JP17/USP/INN)', 'BPBio1_000345', 'OFLOXACIN [ORANGE BOOK]', 'SCHEMBL14163982', 'GTPL10918', 'HMS502E03', 'KBio1_000721', 'KBio2_001666', 'KBio2_004234', 'KBio2_006802', 'KBio3_002617', 'S01AE01', 'S02AA16', 'CHEBI:194135', 'GSDSWSVVBLHKDQ-UHFFFAOYSA-N', 'NINDS_000721', 'HMS1568P15', 'HMS1921H12', 'HMS2090F07', 'HMS2092B10', 'HMS2095P15', 'HMS2235C05', 'HMS3259G07', 'HMS3262F10', 'HMS3369B01', 'HMS3393K06', 'HMS3604B17', 'HMS3712P15', 'Pharmakon1600-01502044', '(3R)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'AMY22220', 'BCP14346', 'BCP22048', 'HY-B0125', 'RKL10083', 'Ofloxacin, fluoroquinolone antibiotic', 'Tox21_110703', 'Tox21_500904', 'BDBM50045004', 'CCG-39210', 'NSC758178', 's1463', 'AKOS001033517', 'AKOS016042783', 'Ofloxacine; DL-8280; HOE-280', 'Tox21_110703_1', '1ST5740', 'AC-7616', 'BCP9000851', 'CS-1891', 'DB01165', 'KS-5011', 'LP00904', 'NC00466', 'SDCCGSBI-0050879.P004', 'IDI1_000721', 'NCGC00015772-02', 'NCGC00015772-03', 'NCGC00015772-04', 'NCGC00015772-05', 'NCGC00015772-06', 'NCGC00015772-07', 'NCGC00015772-08', 'NCGC00015772-09', 'NCGC00015772-10', 'NCGC00015772-12', 'NCGC00015772-13', 'NCGC00015772-22', 'NCGC00094219-01', 'NCGC00094219-02', 'NCGC00094219-03', 'NCGC00094219-04', 'NCGC00094219-05', 'NCGC00094219-06', 'NCGC00178284-01', 'NCGC00178284-02', 'NCGC00261589-01', '(+/-)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', '9-Fluoro-3,7-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic Acid', 'SY007392', 'SY052697', 'SBI-0050879.P003', 'AB00513820', 'EU-0100904', 'FT-0627808', 'FT-0630905', 'FT-0670773', 'FT-0673216', 'NS00098749', 'O0403', 'EN300-06482', 'Ofloxacin, VETRANAL(TM), analytical standard', 'VU0243192-7', 'C07321', 'D00453', 'O-2800', 'AB00052263-12', 'AB00052263-13', 'AB00052263_14', 'AB00052263_15', 'Ofloxacin, Antibiotic for Culture Media Use Only', 'A864414', 'Q411447', 'SR-01000076050-1', 'SR-01000076050-4', 'SR-01000076050-7', 'BRD-A24228527-001-05-9', 'BRD-A24228527-001-19-0', 'SR-01000076050-16', 'Z56761309', 'F0020-0095', 'F0472-0226', '138199-71-0 (0.5H2O)', '7-Chloro-4-hydroxy-8-methylquinoline-3-carboxylicethylester', 'Ofloxacin, European Pharmacopoeia (EP) Reference Standard', 'Ofloxacin, United States Pharmacopeia (USP) Reference Standard', '(+/-)-9-Fluoro-2,2,3-de)-1,4-benzoxazine-6-carboxylic acid', '8-Methyl-2,3-dihydrofuro[3,2-e]imidazo-[1,2-c]pyrimidine-9-carboxylicacid', 'Ofloxacin, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-9-Fluoro-2, 3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', '(+/-)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7--oxo-7H-pyrido(1,2,3-de)--1,4-benzoxazine-6-carboxylic acid', '(3RS)-9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-pyrido(1,2,3-de)(1,4)benzoxazine-6-carboxylic acid', '7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0,5,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '7-Fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-', '7H-PYRIDO(1,2,3-DE)-1,4-BENZOXAZINE-6-CARBOXYLIC ACID, 9-FLUORO-2,3-DIHYDRO-3-METHYL-10-(4-METHYL-1-PIPERAZINYL)-7-OXO-, (+/-)-', '9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', '9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido [1,2,3-de]-1,4-Benzoxazin-6-carboxylic Acid', '9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid', '9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylicacid', '9-fluoro-3-methyl-10-(4-methylpiperazino)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'ofloxacin', 'Ofloxacin', '82419-36-1']	361.143784	1.11774	positive	mcedrug	pluskal_fda_drugs_5005_B9_id
ACRHBAYQBXXRTO-OAQYLSRUSA-N	ACRHBAYQBXXRTO	COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1	COc1c(OC)cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc43)CCc2c1	Ivabradine	['Ivabradine', '155974-00-8', 'S-16257', 'UNII-3H48L0LPZQ', '3H48L0LPZQ', 'S 16257', 'CHEBI:85966', 'S 16257-2', 'CHEMBL471737', 'DTXSID2048240', '(S)-3-(3-(((3,4-Dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one', '3-(3-((((7S)-3,4-Dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one', '3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one', 'Ivabradine [INN]', 'IVABRADINE (MART.)', 'IVABRADINE [MART.]', 's16257', '2H-3-Benzazepin-2-one, 3-(3-(((3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-, (S)-', '7,8-Dimethoxy-3-(3-(((4,5-dimethoxybenzocyclobutan-1-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-2H-benzazepin-2-one', '2H-3-Benzazepin-2-one, 3-(3-((((7S)-3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)methylamino)propyl)-1,3,4,5-tetrahydro-7,8-dimethoxy-', '2H-3-Benzazepin-2-one, 3-[3-[[[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-', '3-[3-({[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino)propyl]-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one', '3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one', 'Ivabradina', 'Ivabradinum', 'Ivabradin', 'Ivabradine [USAN:INN:BAN]', '3-(3-((((7S)-3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one', '3-(3-((((7S)-3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one', 'IVABRADINE [MI]', 'Ivabradine (USAN/INN)', 'IVABRADINE [USAN]', 'IVABRADINE [WHO-DD]', 'SCHEMBL23472', 'IVABRADINE [EMA EPAR]', 'GTPL2357', 'DTXCID3028215', 'IVABRADINE [ORANGE BOOK]', 'C01EB17', 'ACRHBAYQBXXRTO-OAQYLSRUSA-N', '3-{3-[[(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl](methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2h-3-benzazepin-2-one', 'BCP21052', 'HY-B0162', 'BDBM50326992', 'AKOS015896494', 'AC-8848', 'AT22349', 'DB09083', 'NCGC00181343-03', 'CS-0012360', 'NS00001500', 'D07165', 'AB01566878_01', 'AR-270/43507923', 'EN300-20600170', 'Q425729', '3-[3-[[(8S)-3,4-dimethoxy-8-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one', '3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)-amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one', '3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]-propyl}-7.8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one', 'Ivabradine (hydrochloride)', '148849-67-6', 'Ivabradine', 'Ivabradine (hydrochloride)', '148849-67-6']	468.262422	1.2415200000000024	positive	mcedrug	pluskal_fda_drugs_5005_B9_id
XZWYZXLIPXDOLR-UHFFFAOYSA-N	XZWYZXLIPXDOLR	CN(C)C(=N)N=C(N)N	CN(C)C(=N)N=C(N)N	metformin	"['metformin', '657-24-9', '1,1-Dimethylbiguanide', 'N,N-dimethylimidodicarbonimidic diamide', 'Fluamine', 'Metiguanide', 'Dimethylbiguanide', 'Flumamine', 'Gliguanid', 'Haurymelin', 'Metformine', 'Melbin', 'Imidodicarbonimidic diamide, N,N-dimethyl-', 'N,N-Dimethylbiguanide', 'Islotin', 'Dimethyldiguanide', 'N1,N1-Dimethylbiguanide', 'DMGG', 'NNDG', 'N,N-Dimethyldiguanide', 'Diabetosan', 'Metformina', 'Metforminum', 'Glifage', 'Siofor', 'Metformine [INN-French]', 'Metforminum [INN-Latin]', 'LA-6023', 'BIGUANIDE, 1,1-DIMETHYL-', '3-(diaminomethylidene)-1,1-dimethylguanidine', 'Dimethylbiguanid', '1,1-Dimethyl biguanide', 'Metformin extended release', 'EINECS 211-517-8', 'CCRIS 9321', 'CHEBI:6801', 'DTXSID2023270', 'UNII-9100L32L2N', '9100L32L2N', 'CHEMBL1431', 'DTXCID803270', 'Imidodicarbonimidic diamide-, N,N-dimethyl-', 'Metformina [DCIT]', 'Metformina [Spanish]', 'Metformine (INN-French)', 'Metforminum (INN-Latin)', 'Dimethylguanylguanidine', 'Metformin [USAN:INN:BAN]', 'C4H11N5', 'MLS000028493', '[14C]metformin', '[14C]-metformin', 'Metformin (USAN/INN)', 'NCGC00016564-01', 'SMR000058277', 'CAS-1115-70-4', 'N,N-dimethylguanylguanidine', 'Dianben', 'Obimet', 'N-dimethylbiguanide', 'MF8', 'Metforminum (Latin)', 'DMBG', 'Glucophage (Salt/Mix)', 'METFORMIN [INN]', ""n',n'-dimethylbiguanide"", 'METFORMIN [MI]', 'METFORMIN [USAN]', 'Prestwick0_000004', 'Prestwick1_000004', 'Prestwick2_000004', 'Prestwick3_000004', 'METFORMIN [VANDF]', 'N,N-Dimethylguanylguanidin', 'METFORMIN [WHO-DD]', 'SCHEMBL8944', 'BSPBio_000007', 'BSPBio_002314', 'KBioGR_002310', 'KBioSS_002312', 'cid_14219', 'LA 6023 (Salt/Mix)', 'BIDD:GT0697', 'SPBio_001928', 'N(1),N(1)-dimethylbiguanide', 'BPBio1_000009', 'GTPL4503', 'GTPL4779', 'SCHEMBL9913821', 'SCHEMBL10276396', 'BDBM57047', 'KBio2_002310', 'KBio2_004878', 'KBio2_007446', 'KBio3_002790', 'A10BA02', 'cMAP_000016', 'HMS2089D19', 'HY-B0627', 'Tox21_302370', 'BDBM50229665', 'HSCI1_000295', 'MFCD00242652', 'NSC813213', 's5958', 'N,N-Dimethyltriimidodicarbonic diamide', 'AKOS000121065', 'AKOS005206848', 'AKOS015966566', 'CCG-102605', 'DB00331', 'N,N-Diethyl-Imidodicarbonimidic diamide', 'NSC-813213', '3-carbamimidoyl-1,1-dimethyl-guanidine', 'NCGC00016564-02', 'NCGC00016564-03', 'NCGC00016564-05', 'NCGC00016564-07', 'NCGC00188959-01', 'NCGC00255255-01', 'AC-32484', 'AS-65365', 'CAS-657-24-9', 'SBI-0206876.P001', '1-carbamimidamido-N,N-dimethylmethanimidamide', 'CS-0009563', 'FT-0628266', 'NS00000333', 'EN300-23696', 'A19551', 'C07151', 'D04966', 'D72476', 'EN300-746417', 'Q19484', '(E)-3-[Amino(dimethylamino)methylidene]guanidine', 'W-109589', '{[amino(dimethylamino)methylidene]amino}methanimidamide', 'BRD-K79602928-003-04-1', 'BRD-K79602928-003-08-2', '3-(diaminomethylene)-1,1-dimethyl-guanidine;hydrochloride', '[(E)-[AMINO(DIMETHYLAMINO)METHYLIDENE]AMINO]METHANIMIDAMIDE', '3-[bis(azanyl)methylidene]-1,1-dimethyl-guanidine;hydrochloride', 'Metformin (hydrochloride)', '1115-70-4', 'metformin', 'Metformin (hydrochloride)', '1115-70-4']"	129.101445	-1.243829999999999	positive	mcedrug	pluskal_fda_drugs_5005_B9_id
MVWVFYHBGMAFLY-UHFFFAOYSA-N	MVWVFYHBGMAFLY	O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1	O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1	Ziprasidone	['Ziprasidone', '146939-27-7', 'Geodon', 'Zeldox', 'Zipradon', 'ziprasidona', 'ziprasidonum', 'UNII-6UKA5VEJ6X', '6UKA5VEJ6X', 'CP 88059', 'Ziprasidone (INN)', 'DTXSID4023753', 'CHEBI:10119', 'HSDB 7745', '5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindolin-2-one', 'CP-88059', '5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one', 'CHEMBL708', '2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-', '5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one', 'DTXCID403753', 'ziprazidone', 'ZIPRASIDONE [INN]', 'Ziprasidone [INN:BAN]', 'ZIPRASIDONE (MART.)', 'ZIPRASIDONE [MART.]', '5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one', 'Zipradon (TN)', '2H-Indol-2-one, 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2h-indol-2-one', '5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one', 'CAS-146939-27-7', 'NCGC00186050-01', 'CP-88059-27', '5-(2-(4-(1,2-benzothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', 'Ziprasidone- Bio-X', 'Ziprasidone free base', '6-chloro-5-', 'ZIPRASIDONE [MI]', '5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride monohydrate', 'ZIPRASIDONE [HSDB]', 'GTPL59', 'C07568', 'ZIPRASIDONE [VANDF]', 'SCHEMBL28028', 'ZIPRASIDONE [WHO-DD]', 'MLS000759435', 'BIDD:GT0042', 'N05AE04', 'HMS3742M19', 'BVB74558', 'Tox21_112194', 'Tox21_113525', 'BDBM50048803', '5-(2-(4-(1,2-benzisothiazol-3-yl)piperazinyl)ethyl)-6-chlorooxindole', 'AKOS015900383', 'Tox21_112194_1', 'AM90310', 'CS-1071', 'DB00246', 'SDCCGSBI-0633778.P001', '5-(2-(4-(3-benzisothiazolyl)piperazinyl)ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', '5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one', 'NCGC00263539-01', 'NCGC00263539-03', 'NCGC00263539-05', 'NCGC00263539-13', 'AC-23360', 'BZ164575', 'HY-14542', 'SMR000466328', 'NS00004565', 'Z0034', 'Ziprasidone, 1mg/ml in 1,2-Dimethoxyethane', 'VU0286234-2', 'D08687', 'D92803', 'AB00639925-02', 'AB00639925-04', 'AB00639925_05', 'AB00639925_06', 'EN300-7415908', 'A807468', 'A808568', 'L000659', 'Q205517', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one', 'CP88059;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)-ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one', '5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2H-indole-2-one', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one (Ziprasidone)', '5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one(Norastemizole)', 'Ziprasidone (hydrochloride monohydrate)', '138982-67-9', 'Ziprasidone', 'Ziprasidone (hydrochloride monohydrate)', '138982-67-9']	412.11246	2.5099400000000003	positive	mcedrug	pluskal_fda_drugs_5005_B9_id
RJKFOVLPORLFTN-LEKSSAKUSA-N	RJKFOVLPORLFTN	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	progesterone	['progesterone', '57-83-0', 'Pregn-4-ene-3,20-dione', 'Agolutin', 'Crinone', '4-Pregnene-3,20-dione', 'Prometrium', 'Utrogestan', 'Luteol', 'Gestormone', 'Glanducorpin', 'Pregnenedione', 'Progesterol', 'Progesteronum', 'Progestin', 'Progestone', 'Progestron', 'Syngesterone', 'Corlutin', 'Hormoflaveine', 'Lutociclina', 'Methylpregnone', 'Progestasert', 'Progestosol', 'Progestronol', 'Syngestrets', 'Corporin', 'Cyclogest', 'Flavolutan', 'Fologenon', 'Gestone', 'Gestron', 'Gynlutin', 'Gynolutone', 'Hormoluton', 'Lingusorbs', 'Lucorteum', 'Luteodyn', 'Luteogan', 'Luteopur', 'Luteosan', 'Luteostab', 'Luteovis', 'Lutidon', 'Lutocylin', 'Lutoform', 'Membrettes', 'Nalutron', 'Piaponon', 'Primolut', 'Progekan', 'Prolets', 'Protormone', 'Syntolutan', 'Lutren', 'Lucorteum Sol', 'Bio-luton', 'Lutocyclin M', 'Luteocrin normale', 'Corlutina', 'Corluvite', 'Gesterol', 'Luteinique', 'Lutocyclin', 'Lutromone', 'Prochieve', 'Prolidon', 'Proluton', 'Prolutone', 'Lutogyl', 'Lutex', 'Lutin', '17alpha-Progesterone', 'Lipo-Lutin', 'Synovex S', 'Gynoluton', 'Projestaject', 'Percutacrine Luteinique', 'Gesterol 100', 'Akrolutin', 'Gesterol 50', 'Pregnene-3,20-dione', 'Cyclogesterin', 'Endometrin', 'Progesteron', 'Prolutin', '(S)-Progesterone', '3,20-Pregnene-4', 'Gelbkoerperhormon', 'Colprosterone', 'Progestogel', 'Progeston', 'Crinone progesterone gel', 'Gestiron', 'Lugesteron', 'Progestol', 'Vitarrine', 'Luteol (VAN)', 'NSC-9704', 'Lutocuclin M', '(S)-4-Pregnene-3,20-dione', 'Delta(4)-pregnene-3,20-dione', '(S)-Pregn-4-en-3,20-dione', '.beta.-Progesterone', 'delta(sup 4)-Pregnene-3,20-dione', 'Percutacrine', 'Progesterona', 'Progeffik', 'Utrogest', 'Luteum', 'Progesteronum [INN-Latin]', 'Progesterona [INN-Spanish]', 'CCRIS 533', 'HSDB 3389', 'AI3-51682', 'Prontogest', 'Lipolutin', 'Lutogynon', 'Estima', 'Progesterone, micronized', '17.alpha.-Progesterone', '6alpha-Methylpregn-4-en-17alpha-ol-3,20-dione', 'Progesterone [Progestins]', 'NSC 9704', 'Prometrium (TN)', 'EINECS 200-350-6', 'Pregn-4-en-3,20-dione', 'UNII-4G7DS2Q64Y', 'NSC 64377', 'NSC-64377', 'Crinone (TN)', 'Pregn-4-ene-3,20-dione, 17alpha-hydroxy-6alpha-methyl-', 'MILPROSA', 'DTXSID3022370', 'CHEBI:17026', '.delta.4-Pregnene-3,20-dione', '17alpha-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione', 'Progesterone (Standard)', 'delta(Sup4)-pregnene-3,20-dione', 'component of Cyclogesterin', 'U 3672', '4-Pregnen-3,20-dione', '.delta.(sup4)-Pregnene-3,20-dione', 'CHEMBL103', 'D4-Pregnene-3,20-dione', 'MLS000028517', '4G7DS2Q64Y', 'DTXCID902370', 'NSC9704', 'EC 200-350-6', '(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one', 'Progesterone [USP:INN:BAN:JAN]', 'BIJUVA COMPONENT PROGESTERONE', 'NSC64377', 'MFCD00003658', 'PROGESTERONE COMPONENT OF BIJUVA', 'NCGC00015785-04', 'SMR000058345', 'Progesteronum (INN-Latin)', 'Progesterona (INN-Spanish)', 'PROGESTERONE (MART.)', 'PROGESTERONE [MART.]', '(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', 'PROGESTERONE (USP-RS)', 'PROGESTERONE [USP-RS]', '6.alpha.-Methylpregn-4-en-17.alpha.-ol-3,20-dione', '17.alpha.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione', 'Progestan', 'PROGESTERONE (EP MONOGRAPH)', 'Progesterone (USP:INN:BAN:JAN)', 'PROGESTERONE [EP MONOGRAPH]', 'Pregn-4-ene-3,20-dione, 17.alpha.-hydroxy-6.alpha.-methyl-', 'PROGESTERONE (USP MONOGRAPH)', 'PROGESTERONE [USP MONOGRAPH]', 'SMR000653542', 'Natural Progesterone', 'Progesterone (Prometrium)', 'WLN: L E5 B666 OV MUTJ A1 E1 FV1', 'SR-01000000088', 'SR-01000076054', 'Pregn-4-ene-3, 17.alpha.-hydroxy-6.alpha.-methyl-', 'BHR-100', 'Duraprogen', 'Progestrel', 'Lutinus', 'Gelbkorperhormon', 'Progesto-Life', 'beta-Progesterone', '1dbb', '17a-Progesterone', 'Progesterone Combo', 'CAS-57-83-0', 'Progesterone1538', 'racemic progesterone', 'Prestwick_411', 'Progesterone Phenolic', 'CIDR', 'mpp22', '2aa6', '4bb2', 'Opera_ID_292', 'P25 Progesterone Cream', 'P50 Progesterone Cream', 'P75 Progesterone Cream', 'Progesterone, >=99%', 'Prestwick0_000477', 'Prestwick1_000477', 'Prestwick2_000477', 'Prestwick3_000477', 'Spectrum5_002053', 'PROGESTERONE [MI]', 'Cyclogesterin (Salt/Mix)', 'PROGESTERONE [INN]', 'PROGESTERONE [JAN]', 'bmse000482', 'Epitope ID:116051', 'PROGESTERONE [HSDB]', 'PROGESTERONE [INCI]', 'SCHEMBL7671', 'Ferring Pharmaceuticals Inc.', 'P75 Lav Progesterone Cream', 'PROGESTERONE [VANDF]', 'BIDD:PXR0094', 'Lopac0_000895', 'BSPBio_000614', 'MLS000758277', 'MLS001074187', 'MLS001423982', 'MLS002222367', 'BIDD:ER0547', 'P0130_SIGMA', 'PROGESTERONE [WHO-DD]', 'PROGESTERONE [WHO-IP]', 'Advanced Formula Progesto-Life', 'SPBio_002553', '.delta.-Pregnene-3,20-dione', 'BDBM8903', 'BPBio1_000676', 'EAZI-BREED CIDR SheepInsert', 'GTPL2377', 'Hydroxyprogesterone Caproic acid', 'EAZI-BREED CIDR CattleInsert', 'EAZI-BREED CIDR Sheep Insert', 'HY-N0437R', 'Progesterone (JP17/USP/INN)', 'BHR-310', 'EAZI-BREED CIDR Cattle Insert', 'ETI-411', 'G03DA04', 'PROGESTERONE [GREEN BOOK]', '1a28', '1h60', 'HMS1569O16', 'HMS2051O05', 'HMS2090J07', 'HMS2096O16', 'HMS2230F23', 'HMS2233P11', 'HMS3262D12', 'HMS3713O16', 'Pregnene, 3,20-dione-delta^4-', 'PROGESTERONE [ORANGE BOOK]', 'BCP22000', 'HY-N0437', 'Tox21_113157', 'Tox21_201792', 'Tox21_300307', 'Tox21_500895', 'AC-700', 'CMC_13406', 'LMST02030159', 'Progesterone, 1mg/ml in Acetonitrile', 'PROGESTERONUM [WHO-IP LATIN]', 's1705', 'AKOS015894908', 'Progesterone; 4-Pregnene-3,20-dione', 'CCG-100766', 'CS-1937', 'DB00396', 'DR-2011', 'FD12045', 'LP00895', 'NC00016', 'SDCCGSBI-0050870.P002', 'Progesterone 1.0 mg/ml in Acetonitrile', 'NCGC00022185-03', 'NCGC00022185-04', 'NCGC00022185-05', 'NCGC00022185-06', 'NCGC00022185-07', 'NCGC00022185-08', 'NCGC00022185-09', 'NCGC00022185-10', 'NCGC00022185-11', 'NCGC00022185-12', 'NCGC00022185-14', 'NCGC00022185-21', 'NCGC00090798-01', 'NCGC00090798-02', 'NCGC00254120-01', 'NCGC00259341-01', 'NCGC00261580-01', '(1S,10S,11S,14S,15S,2R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0 <11,15>]heptadec-6-ene', '(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'AS-12660', 'CPD000058345', 'NCI60_042166', 'FE-999913', 'CS-0694805', 'EU-0100895', 'NS00010899', 'P0478', '(14beta,17alpha)-pregn-4-ene-3,20-dione', 'Progesterone, meets USP testing specifications', 'Progesterone, Vetec(TM) reagent grade, 98%', 'C00410', 'D00066', 'P 0130', 'Q26963', 'S00293', 'Progesterone, VETRANAL(TM), analytical standard', 'Q-201624', 'SR-01000000088-5', 'SR-01000000088-6', 'SR-01000076054-1', 'SR-01000076054-4', 'BRD-K64994968-001-03-6', '32104FB6-BF81-4F6E-83C2-024DEEAEB272', 'Z1501485353', 'P75 Maxx with Retinol All Natural Progesterone 75 Cream', 'Progesterone, British Pharmacopoeia (BP) Reference Standard', 'Progesterone, powder, BioReagent, suitable for cell culture', 'Progesterone, European Pharmacopoeia (EP) Reference Standard', 'Progesterone, gamma-irradiated, BioXtra, suitable for cell culture', 'Progesterone, United States Pharmacopeia (USP) Reference Standard', 'Progesterone-Water Soluble, powder, BioReagent, suitable for cell culture', 'Progesterone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Progesterone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Progesterone, Pharmaceutical Secondary Standard; Certified Reference Material', '(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-6-en-5-one', '137940-28-4', '753497-20-0', 'progesterone', 'Progesterone', '57-83-0']	314.22458	4.723500000000005	missing	mcedrug	pluskal_fda_drugs_5005_B9_id
WMPXPUYPYQKQCX-UHFFFAOYSA-N	WMPXPUYPYQKQCX	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1	sulfamonomethoxine	['sulfamonomethoxine', '1220-83-3', 'Sulfamonomethoxin', 'Daimeton', '4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide', 'Sulfamonmethoxine', 'Sulfamonometoxina', 'Sulfamonomethoxinum', 'Benzenesulfonamide, 4-amino-N-(6-methoxy-4-pyrimidinyl)-', '4-Amino-N-(6-methoxy-4-pyrimidinyl)benzenesulfonamide', 'N1-(6-Methoxy-4-pyrimidinyl)sulfanilamide', '4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide', 'NSC-757862', 'DTXSID8045351', 'CHEBI:32164', 'MFCD00063466', 'U700P169W2', '1416768-32-5', 'NCGC00016572-01', '4-AMINO-N-(6-METHOXY-4-PYRIMIDINYL)-BENZENESULFONAMIDE', 'CAS-1220-83-3', 'Daimeton (TN)', 'Sulfamonomethoxine 100 microg/mL in Acetonitrile', 'DS-36', 'DTXCID6025351', 'DJ-1550', '4-Amino-N-(6-methoxy-pyrimidin-4-yl)-benzene-13C6-sulfonamide hydrate (see Data Sheet)', 'ICI 32525', 'SMR000036718', 'Ro 4-3476', 'Sulfamonomethoxinum [INN-Latin]', 'Sulfamonometoxina [INN-Spanish]', '4-METHOXY-6-SULFANILAMIDOPYRIMIDINE', 'SR-01000000177', 'BRN 0621128', 'Sulfamonomethoxine [USAN:INN:BAN:JAN]', 'UNII-U700P169W2', 'Prestwick_105', 'Spectrum_001414', 'Prestwick0_000823', 'Prestwick1_000823', 'Prestwick2_000823', 'Prestwick3_000823', 'Spectrum2_001421', 'Spectrum3_000913', 'Spectrum4_001012', 'Spectrum5_000985', 'N(sup 1)-(6-Methoxy-4-pyrimidinyl)sulfanilamide', 'Oprea1_147724', 'SCHEMBL93784', 'BSPBio_000745', 'KBioGR_001503', 'KBioSS_001894', '5-25-12-00493 (Beilstein Handbook Reference)', 'MLS000069737', 'MLS000079369', 'DivK1c_000949', 'SPECTRUM1501147', 'SPBio_001522', 'SPBio_002666', 'BPBio1_000821', 'CHEMBL462990', 'Sulfanilamide, N(sup 1)-(6-methoxy-4-pyrimidinyl)-', 'SULFAMONOMETHOXINE [INN]', 'SULFAMONOMETHOXINE [JAN]', 'GTPL12688', 'HMS502P11', 'KBio1_000949', 'KBio2_001894', 'KBio2_004462', 'KBio2_007030', 'KBio3_001886', 'SULFAMONOMETHOXINE [USAN]', 'NINDS_000949', 'HMS1570F07', 'HMS1921J21', 'HMS2092H07', 'HMS2097F07', 'HMS3714F07', 'Pharmakon1600-01501147', 'SULFAMONOMETHOXINE [MART.]', 'Ro43476', 'SULFAMONOMETHOXINE [WHO-DD]', 'HY-B0946', 'Sulfamonomethoxine (JAN/USAN/INN)', 'Tox21_110502', 'CCG-38995', 'NSC757862', 's3644', 'AKOS000308735', 'Tox21_110502_1', '1ST4040', 'CS-4419', 'NSC 757862', 'IDI1_000949', 'NCGC00016572-02', 'NCGC00016572-03', 'NCGC00016572-04', 'NCGC00016572-05', 'NCGC00016572-06', 'NCGC00016572-07', 'NCGC00016572-08', 'NCGC00016572-12', 'NCGC00023060-04', 'NCGC00023060-05', 'AC-14922', 'AS-70089', 'N-(6-Methoxy-4-pyrimidinyl)sulfanilamide', 'SBI-0051659.P002', 'AB00052221', 'FT-0633498', 'NS00009596', 'S0592', 'C71832', 'D01141', 'AB00052221-12', 'AB00052221_14', 'A804842', 'Sulfamonomethoxine 1000 microg/mL in Acetonitrile', 'J-004759', 'J-524311', 'SR-01000000177-3', 'SR-01000000177-4', 'BRD-K14116214-001-04-7', 'BRD-K14116214-001-07-0', 'Q27114805', 'Sulfamonomethoxine, VETRANAL(TM), analytical standard', '4-amino-N-(6-methoxy-pyrimidin-4-yl)-benzenesulfonamide', 'K4Y', 'sulfamonomethoxine', 'Sulfamonomethoxine', '1220-83-3']	280.063011	-0.4634399999999994	both	mcedrug	pluskal_fda_drugs_5005_B9_id
ALWKGYPQUAPLQC-UHFFFAOYSA-N	ALWKGYPQUAPLQC	CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1	CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1	NEOSTIGMINE	['NEOSTIGMINE', 'Eustigmin', 'Eustigmine', 'Vagostigmine', 'Prostigmine', '59-99-4', 'Prostigmin', 'Juvastigmin', 'Neostigmin', 'Neostigminum', 'Intrastigmina', 'm-Trimethylammoniumphenyldimethylcarbamate', '3-Trimethylammoniumphenyl N,N-dimethylcarbamate', 'Neostigmine [BAN]', 'Neostigmine ion', 'Neostigmine cation', 'CCRIS 3079', 'Neostigmine (cation)', 'HSDB 3921', '(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate', '3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium', 'Neostigmine (BAN)', 'UNII-3982TWQ96G', 'BRN 3615946', 'CHEBI:7514', 'Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-', '3982TWQ96G', 'Prostigmin (TN)', '(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate (ester)', '[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium', 'Ammonium, (m-hydroxyphenyl)trimethyl-, dimethylcarbamate (ester)', 'CHEMBL278020', 'DTXSID1023360', 'Prozerin', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium bromide', '3-{[(dimethylamino)carbonyl]oxy}-N,N,N-trimethylanilinium', 'NEOSTIGMINE (MART.)', 'NEOSTIGMINE [MART.]', '3-((dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium', 'Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; sulfonatooxymethane', 'NCGC00163240-01', '3-((dimethylcarbamoyl)oxy)-N,N,N-trimethylanilinium', 'CAS-114-80-7', 'Neostigmina', 'Spectrum_001061', 'NEOSTIGMINE [MI]', 'Prestwick0_000468', 'Prestwick1_000468', 'Prestwick2_000468', 'Prestwick3_000468', 'Spectrum2_001278', 'Spectrum4_000072', 'Spectrum5_001234', 'Lopac-N-2001', 'NEOSTIGMINE [HSDB]', 'bmse000762', 'NEOSTIGMINE [VANDF]', 'Lopac0_000816', 'SCHEMBL34419', 'BSPBio_000576', 'KBioGR_000623', 'KBioSS_001541', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium', 'DivK1c_000165', 'DivK1c_000198', 'SPBio_001276', 'SPBio_002515', 'BPBio1_000634', 'DTXCID703360', 'GTPL8993', 'ALWKGYPQUAPLQC-UHFFFAOYSA-', 'KBio1_000165', 'KBio1_000198', 'KBio2_001541', 'KBio2_004109', 'KBio2_006677', 'ALWKGYPQUAPLQC-UHFFFAOYSA-N', 'NINDS_000165', 'NINDS_000198', 'HMS2089A22', 'BDBM50022775', 'AKOS005711366', 'CCG-204900', 'DB01400', 'IDI1_000165', 'IDI1_000198', 'MLS-0002855', 'NCGC00015730-01', 'NCGC00015730-02', 'NCGC00015730-03', 'NCGC00015730-04', 'NCGC00015730-05', 'NCGC00015730-06', 'NCGC00015730-07', 'NCGC00015730-08', 'NCGC00015730-09', 'NCGC00015730-24', 'NCGC00021658-03', 'SBI-0050793.P004', 'AB00053807', 'NS00001580', 'C07258', 'D08261', 'AB00053807-25', 'AB00053807-26', 'AB00053807_27', 'AB00053807_28', 'AB00053807_29', 'Q410546', 'BRD-K18922609-004-04-1', 'BRD-K18922609-004-14-0', 'InChI=1/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1', 'neostigmine bromide', '114-80-7', 'Eustigmin bromide', 'Neoserine bromide', 'Vagostigmin', 'Kirkstigmine bromide', 'Syntostigmin bromide', '3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium bromide', 'neo-Proserin', 'Proserine bromide', 'Stigmanol bromide', 'Synstigmin bromide', 'Leostigmine bromide', 'Neostigmini bromidum', 'Philostigmin bromide', 'Neo proserine', 'Neostigmine methyl bromide', 'Bromure de neostigmine', 'Bromuro de neostigmina', 'Neostigmine (Bromide)', 'Neoproserine', '3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide', 'NEOSTIGMINEBROMIDE', '(m-Hydroxyphenyl)trimethylammonium bromide dimethylcarbamate', 'NSC-757233', '3-Dimethylcarbamoxyphenyl trimethyl ammonium bromide', '114-80-7 (bromide)', 'MLS000028387', 'DTXSID9041075', '3-Hydroxyphenyltrimethylammonium bromide dimethylcarbamic ester', 'CHEBI:179557', '005SYP50G5', 'MFCD00011795', '[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide', 'SMR000058591', 'Stigmosan bromide', 'Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-, bromide', 'Prostigmin bromide', 'Prostigmine bromide', 'Synstigmini bromidum', 'Vagostigmine bromide', 'Syntostigmine bromide', '3-(Dimethylcarbamoyloxy)trimethylanilinium ion Bromatum', 'Synthostigmine bromide', 'DTXCID7021075', 'Syntostigmin (tablet)', 'Synstigminbromid', '3-(N,N-Dimethylcarbamoyloxy)-N,N,N,-trimethylanilinium bromide', 'Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-, bromide', 'Neostigmina bromuro', 'Neostigmina bromuro [DCIT]', 'Neostigmini bromidum [INN-Latin]', 'SR-01000000073', 'EINECS 204-054-8', 'Bromure de neostigmine [INN-French]', 'Bromuro de neostigmina [INN-Spanish]', 'UNII-005SYP50G5', 'Eustigmin bromide;Neoserine bromide', 'Vagostigmin (TN)', 'Prestwick_352', 'Neostigmine bromide [USP:INN:BAN:JAN]', 'Opera_ID_1504', 'Carbamic acid, dimethyl-, ester with (m-hydroxyphenyl)trimethylammonium bromide', 'NEO PROSERINE [JAN]', 'SCHEMBL41128', 'MLS001146913', 'CHEMBL54126', 'SPECTRUM1500428', 'LCZC2572', 'Neostigmine bromide (Prostigmin)', 'NEOSTIGMINE BROMIDE [MI]', 'HMS500I07', 'NEOSTIGMINE BROMIDE [INN]', 'NEOSTIGMINE BROMIDE [JAN]', 'LULNWZDBKTWDGK-UHFFFAOYSA-M', 'HMS1569M18', 'HMS1920P15', 'HMS2091H18', 'HMS2096M18', 'HMS2235J11', 'HMS3262D13', 'HMS3372E02', 'HMS3713M18', 'Pharmakon1600-01500428', 'NEOSTIGMINE BROMIDE [VANDF]', 'HY-B0423', 'NEOSTIGMINE BROMIDE [MART.]', 'Neostigmine bromide (JAN/USP/INN)', 'Tox21_112037', 'Tox21_500816', 'CCG-39110', 'NEOSTIGMINE BROMIDE [USP-RS]', 'NEOSTIGMINE BROMIDE [WHO-DD]', 'NEOSTIGMINE BROMIDE [WHO-IP]', 'NSC757233', 's2490', 'AKOS015895725', 'AMMONIUM, (m-HYDROXYPHENYL)TRIMETHYL-, BROMIDE, DIMETHYLCARBAMATE', 'Tox21_112037_1', 'LP00816', 'NSC 757233', 'NCGC00015730-11', 'NCGC00094149-01', 'NCGC00094149-02', 'NCGC00094149-03', 'NCGC00094149-04', 'NCGC00261501-01', 'BS-14646', 'NEOSTIGMINE BROMIDE [EP MONOGRAPH]', 'MLS-0002855.P042', 'NEOSTIGMINE BROMIDE [USP MONOGRAPH]', 'NEOSTIGMINI BROMIDUM [WHO-IP LATIN]', 'EU-0100816', 'N0358', 'NS00079222', 'C08197', 'C71473', 'D00995', 'N 2001', 'A803245', 'EN300-12576352', 'SR-01000000073-3', 'SR-01000000073-5', 'SR-01000000073-7', 'W-108598', '(3-Dimethylcarbamoyloxyphenyl)trimethylammonium Bromide', 'Q27105147', 'Neostigmine bromide, >=98% (HPLC and titration), powder', '(3-Hydroxyphenyl)trimethylammonium Bromide Dimethyl Carbamate', '[3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium bromide', 'Neostigmine bromide, European Pharmacopoeia (EP) Reference Standard', 'Neostigmine bromide, United States Pharmacopeia (USP) Reference Standard', 'NEOSTIGMINE', 'Neostigmine (Bromide)', '114-80-7']	223.144104	1.10068	positive	mcedrug	pluskal_fda_drugs_5005_B9_id
KXRZBTAEDBELFD-UHFFFAOYSA-N	KXRZBTAEDBELFD	COc1nccnc1NS(=O)(=O)c1ccc(N)cc1	COc1nccnc1NS(=O)(=O)c1ccc(N)cc1	SULFALENE	"['SULFALENE', '152-47-6', 'Sulfamethoxypyrazine', 'Sulfametopyrazine', 'Sulfamethopyrazine', 'Sulfalen', '4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide', 'Kelfizine', 'Sulfapyrazinemethoxine', 'Sulfapyrazinemethoxyne', 'Kelfizin', 'Kelfizina', 'Dalysep', 'Sulfapyrazinemethoxyine', 'Kelfizine W', 'SMP2', '3-Methoxy-2-sulfapyrazine', '2-Sulfanilamido-3-methoxypyrazine', '3-Methoxy-2-sulfanilamidopyrazine', 'Farmitalia 204/122', '3-Methoxypyrazine sulfanilamide', '2-Methoxy-3-sulfanilamidopyrazine', 'NSC-110433', 'N1-(3-Methoxypyrazinyl)sulfanilamide', 'Benzenesulfonamide, 4-amino-N-(3-methoxypyrazinyl)-', '2-(p-Aminobenzenesulfanamide)-3-methoxypyrazine', '2-(p-Aminobenzenesulfonamido)-3-methoxypyrazine', 'AS 18908', 'F.I. 5978', 'Pyrazine, 2-sulfanilamido-3-methoxy-', '4-Amino-N-(3-methoxypyrazinyl)benzenesulfonamide', 'AS-18908', 'N1-(3-Methoxy-2-pyrazinyl)sulfanilamide', 'N(sup1)-(3-Methoxypyrazinyl)sulfanilamide', 'N(sup 1)-(3-Methoxypyrazinyl)sulfanilamide', '4-Amino-N-(3-methoxy-2-pyrazinyl)-benzenesulfonamide', 'Sulfalene(SMPZ)', 'N(sup1)-(3-Methoxy-2-pyrazinyl)sulfanilamide', 'Sulfalene (USAN)', 'N(sup 1)-(3-Methoxy-2-pyrazinyl)sulfanilamide', ""Sulfanilamide, N'-(3-methoxypyrazinyl)-"", 'Sulfanilamide, N1-(3-methoxypyrazinyl)-', 'Sulfamethopyrazine (JAN)', 'Sulfanilamide, N(sup 1)-(3-methoxypyrazinyl)-', 'Sulfanilamide, N(sup 1)-(3-methoxy-2-pyrazinyl)-', 'T6BL4ZC15G', 'Sulfametopyrazine;AS-18908', 'Sulfalenum', 'DTXSID2046179', 'CHEBI:32162', 'Solfametopirazina', 'NSC110433', 'Sulfalene [USAN:INN]', '4-amino-N-(3-methoxypyrazin-2-yl)benzene-1-sulfonamide', 'Sulfalenum [INN-Latin]', 'Solfametopirazina [DCIT]', 'Sulfaleno [INN-Spanish]', 'NCGC00160482-01', 'Sulfaleno', 'SULFALENE [USAN]', 'Sulfametoxypyridazin', '2-Sulfanilamide 3-methoxy-pyrazine', 'SULFAMETHOPYRAZINE [JAN]', '4-Amino-N-(3-methoxy-pyrazin-2-yl)-benzenesulfonamide', 'DTXCID0026179', 'Kelfizina (TN)', 'CAS-152-47-6', 'SMR000011031', 'FI 5978', 'WR 4629', 'EINECS 205-804-7', 'CBMicro_013257', 'UNII-T6BL4ZC15G', 'NSC 110433', 'BRN 0622512', 'Vetkelfizina', 'Policydal', 'N-(3-Methoxypyrazin-2-yl)sulfanilamide', 'SULFALENE [INN]', 'SULFALENE [MI]', 'SULFALENE [WHO-DD]', 'Oprea1_010520', 'SCHEMBL28404', '4-Amino-N-(3-methoxypyrazinyl)-benzenesulfonamide', '5-25-12-00574 (Beilstein Handbook Reference)', 'MLS001304101', 'MLS001304170', 'Butadiene sulfone;3-Sulfolene', '4-Amino-N-(3-methoxypyrazin-2-yl);benzenesulfonamide', 'CHEMBL1525826', 'GTPL10174', 'SULFAMETOPYRAZINE [MART.]', 'KXRZBTAEDBELFD-UHFFFAOYSA-N', 'HMS2866D06', 'HMS3604L11', 'BCP30869', 'HY-A0130', 'SMSF0004129', 'Tox21_111844', 'WLN: T6N DNJ BO1 CMSWR DZ', 'AC-750', 'MFCD00437754', 's4976', 'AKOS000538590', 'Tox21_111844_1', 'CB03172', 'CCG-112228', 'CS-8165', 'DB00664', 'KS-5333', 'NCGC00160482-02', 'Sulfalene 100 microg/mL in Acetonitrile', 'BIM-0013167.P001', 'FT-0603363', 'NS00003478', 'Sulfanilamide, N1-(3-methoxy-2-pyrazinyl)-', 'A11687', 'D01216', 'EN300-124886', 'Sulfalene Sulfamethoxypyrazine Sulfametopyrazine', 'A809315', 'SR-01000817374', 'Q-201763', 'Q6577302', 'SR-01000817374-3', 'Z277559098', '4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide;Sulfalene', 'Sulfametopyrazine; AS-18908; Sulfalene; Sulfaleno;Sulfamethoxypyrazine', '5175-55-3', 'SULFALENE', 'Sulfalene', '152-47-6']"	280.063011	-0.4634399999999994	positive	mcedrug	pluskal_fda_drugs_5005_B10_id
GHASVSINZRGABV-UHFFFAOYSA-N	GHASVSINZRGABV	O=c1[nH]cc(F)c(=O)[nH]1	O=c1[nH]cc(F)c(=O)[nH]1	5-Fluorouracil	['5-Fluorouracil', 'fluorouracil', '51-21-8', '5-FU', 'Fluoroplex', 'Efudex', 'Adrucil', 'Carac', 'Fluracil', 'Fluoroblastin', 'Queroplex', '5-fluoropyrimidine-2,4(1H,3H)-dione', 'Phthoruracil', 'Carzonal', 'Kecimeton', 'Fluril', '5-Fluoracil', 'Fluracilum', 'Timazin', 'Arumel', 'Efudix', 'Ulup', 'Fluorouracilum', 'Fluro Uracil', '5 Fluorouracil', '5-Fluoruracil', 'Ftoruracil', 'Fluri', '5-fluoro-1H-pyrimidine-2,4-dione', '5-Fluoro-2,4(1H,3H)-pyrimidinedione', 'Effluderm (free base)', 'Fluorouracilo', 'Fluroblastin', '5-Fluoropyrimidine-2,4-dione', 'Efurix', 'Fluoro-uracile', 'Fluoro-uracilo', 'Uracil, 5-fluoro-', 'Ro 2-9757', '5-Faracil', 'Cinco FU', 'Fluorouracile', '2,4(1H,3H)-Pyrimidinedione, 5-fluoro-', '2,4-Dihydroxy-5-fluoropyrimidine', '5-fluoro-uracil', '5-Fluor-2,4-pyrimidindiol', '5-fluoropyrimidine-2,4-diol', '2,4-Dioxo-5-fluoropyrimidine', 'Fluorouricil', 'NSC 19893', 'NSC-19893', '5-Fluoropyrimidin-2,4-diol', '5-fluoro uracil', '5-Ftouracyl', '5-Fluoro-2,4-pyrimidinedione', 'Fluorouracil Cream', '5-Fluor-2,4-dihydroxypyrimidin', 'Fluorouracil, 5-', 'Ro-2-9757', 'U-8953', 'Fluorouracilum [INN-Latin]', 'Fluorouracilo [INN-Spanish]', 'Fluouracil', 'CCRIS 2582', 'Tolak', 'Fluoro Uracil', 'HSDB 3228', '5-Fluracil', '191047-65-1', 'EINECS 200-085-6', 'FU', '5-Fluor-2,4(1H,3H)-pyrimidindion', 'UNII-U3P01618RT', '5 FU', 'DTXSID2020634', 'CHEBI:46345', 'AI3-25297', 'U3P01618RT', 'NSC19893', 'Ro-29757', '5FU', 'CHEMBL185', '5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione', '2,4-Pyrimidinediol, 5-fluoro- (9CI)', 'DTXCID40634', 'MLS000069498', 'Phtoruracil', 'EC 200-085-6', 'MFCD00006018', '191047-64-0', '191115-88-5', 'URF', 'Fluorouracil [USAN:USP:INN:BAN:JAN]', 'NCGC00015442-02', 'Effluderm', 'SMR000038082', 'Fluorouracile [DCIT]', '5-Fluoracil [German]', '5-Fluoracyl', '5-Fluoruracil [German]', 'Fluorouracilum (INN-Latin)', 'Fluorouracilo (INN-Spanish)', 'FLUOROURACIL (MART.)', 'FLUOROURACIL [MART.]', '1004-03-1', 'FLUOROURACIL (USP-RS)', 'FLUOROURACIL [USP-RS]', '5-FLUOROURACIL (IARC)', '5-FLUOROURACIL [IARC]', 'Flurablastin', 'FLUOROURACIL (EP MONOGRAPH)', 'FLUOROURACIL [EP MONOGRAPH]', 'FLUOROURACIL (USP MONOGRAPH)', 'FLUOROURACIL [USP MONOGRAPH]', 'CAS-51-21-8', 'Fluoroplex (TN)', '5-Fluor-2,4-pyrimidindiol [Czech]', 'Fluorouracil (USAN:USP:INN:BAN:JAN)', 'Adrucil (TN)', 'Carac (TN)', 'FLUCYTOSINE IMPURITY A (EP IMPURITY)', 'FLUCYTOSINE IMPURITY A [EP IMPURITY]', '5-Fluor-2,4-dihydroxypyrimidin [Czech]', 'SR-01000075881', '5-Fluor-2,4(1H,3H)-pyrimidindion [Czech]', 'inhibits thymilidate synthetase', 'AccuSite', '2,4-Dioxo-5-fluoropryimidine', '5-fluorourasil', '5-florouracil', '5-fluorouacil', '5 Fluorouracilum', '5-FU (TN)', '1upf', '5F-uracil', 'U 8953', 'Fluorouracil; 5-Fluoropyrimidine-2,4(1H,3H)-dione; Flucytosine Imp. A (EP); Flucytosine Impurity A', 'Adrucil (ICN)', 'Adrucil (Fluorouracil)', 'Spectrum_000841', 'Opera_ID_134', '5-Fluorouracil, 99%', 'Spectrum2_000076', 'Spectrum3_000434', 'Spectrum4_000557', 'Spectrum5_000718', 'WLN: T6MVMVJ EF', 'FLUOROURACIL [MI]', 'Lopac-F-6627', 'F0151', '5-Fluorouracil (5-FU)', 'FLUOROURACIL [INN]', 'FLUOROURACIL [JAN]', 'UPCMLD-DP130', 'F 6627', 'FLUOROURACIL [HSDB]', 'FLUOROURACIL [USAN]', 'SCHEMBL3646', '5-fluorpyrimidin-2,4-diol', 'FLUOROURACIL [VANDF]', 'Folfox component fluorouracil', 'Lopac0_000536', 'BSPBio_002048', 'FLUCYTOSINE IMPURITY A', 'KBioGR_001253', 'KBioSS_001321', '2(1H)-Pyrimidinone, 5-fluoro-4-hydroxy- (9CI)', '4(3H)-Pyrimidinone, 5-fluoro-2-hydroxy- (9CI)', 'MLS002415705', 'DivK1c_000054', 'FLUOROURACIL [WHO-DD]', 'FLUOROURACIL [WHO-IP]', 'SPECTRUM1500305', 'SPBio_000291', 'EMTRICITABINE IMPURITY F', '5-fluoro-2,4-dioxo-pyrimidin', '5-fluoro-pyrimidine-2,4-diol', 'GTPL4789', 'UPCMLD-DP130:001', 'Fluorouracil (JP17/USP/INN)', 'HMS500C16', 'KBio1_000054', 'KBio2_001321', 'KBio2_003889', 'KBio2_006457', 'KBio3_001268', '5-Fluoro-2,3H)-pyrimidinedione', '5-FLUOROURACIL [WHO-IP]', 'L01BC02', '2,4-Pyrimidinedione, 5-fluoro-', 'NINDS_000054', 'BCPP000428', 'FLUOROURACIL [ORANGE BOOK]', 'HMS1920O18', 'HMS2090I04', 'HMS2091F19', 'HMS3259O03', 'HMS3261L13', 'HMS3654K22', 'HMS3715H03', 'HMS3865L03', 'Pharmakon1600-01500305', '5-Fluorouracil, analytical standard', 'BCP02083', '2,3H)-Pyrimidinedione, 5-fluoro-', 'Fluorouracil (5-Fluoracil, 5-FU)', 'Fluorouracil (5-Fluoracil; 5-FU)', 'Tox21_110150', 'Tox21_202335', 'Tox21_300112', 'Tox21_500536', 'BDBM50340677', 'CCG-39879', 'DL-399', 'NSC757036', 'NSC816997', 's1209', 'FLUOROURACILUM [WHO-IP LATIN]', 'AKOS000119162', 'AKOS003237897', 'AKOS008044307', 'Tox21_110150_1', 'BCP9000239', 'CS-0993', 'DB00544', 'KS-5129', 'LP00536', 'NC00454', 'NSC-757036', 'NSC-816997', 'SDCCGSBI-0050519.P005', 'FLUCYTOSINE IMPURITY A [WHO-IP]', 'IDI1_000054', 'NCGC00015442-01', 'NCGC00015442-03', 'NCGC00015442-04', 'NCGC00015442-05', 'NCGC00015442-06', 'NCGC00015442-07', 'NCGC00015442-08', 'NCGC00015442-09', 'NCGC00015442-10', 'NCGC00015442-11', 'NCGC00015442-12', 'NCGC00015442-15', 'NCGC00015442-16', 'NCGC00015442-24', 'NCGC00015442-30', 'NCGC00091349-01', 'NCGC00091349-02', 'NCGC00091349-03', 'NCGC00091349-04', 'NCGC00091349-05', 'NCGC00091349-07', 'NCGC00091349-08', 'NCGC00254023-01', 'NCGC00259884-01', 'NCGC00261221-01', '5-Fluoro-2,4(1H, 3H)-pyrimidinedione', '5-Fluoro-2,4-(1H,3H)-pyrimidinedione', '5-Fluoropyrimidine-2,4-(1H,3H)-dione', 'AC-11201', 'BF166014', 'EMTRICITABINE IMPURITY F [WHO-IP]', 'HY-90006', 'NCI60_001652', 'SRI-10792-04', 'SRI-10792-05', 'SRI-10792-06', 'SRI-10792_07', 'SRI-10792_08', '5-Fluoro-1H-pyrimidine-2,4-dione(5FU)', '5-Fluorouracil, >=99% (HPLC), powder', 'SBI-0050519.P004', '5-Fluoro-1H-pyrimidine-2,4-dione(5-FU)', '5-Fluoro-1H-pyrimidine-2,4-dione (5-FU)', 'A7567', 'AM20100252', 'EU-0100536', 'FT-0601511', 'FT-0668745', 'FT-0695666', 'FT-0695667', 'FT-0707652', 'NS00000337', 'SW199617-3', '5-Fluoro-1H-pyrimidine-2,4-dione(5-FUra)', '5-FLUOROPYRIMIDIN-2,4(1H,3H)-DIONE', 'EN300-33909', 'Fluorouracil, meets USP testing specifications', 'C07649', 'D00584', '5-Fluorouracil, Vetec(TM) reagent grade, >=99%', 'Q238512', 'W-60379', '(5-fluorouracil)5-Fluoro-1H-pyrimidine-2,4-dione', '5-Fluoro-1H-pyrimidine-2,4-dione(5-fluoro uracil)', 'SR-01000075881-1', 'SR-01000075881-3', 'SR-01000075881-5', 'W-202929', '5-Fluoro-1H-pyrimidine-2,4-dione (5-Fluorouracil)', 'BRD-K24844714-001-02-1', '5-FLUOROPYRIMIDIN-2,4(1H,3H)-DIONE [WHO-IP]', 'Z275128052', '5-Fluoro-1H-pyrimidine-2,4-dione(5-fluorouracil)(5-FU)', '5-Fluorouracil, certified reference material, TraceCERT(R)', 'Fluorouracil, British Pharmacopoeia (BP) Reference Standard', 'Fluorouracil, European Pharmacopoeia (EP) Reference Standard', 'Fluorouracil, United States Pharmacopeia (USP) Reference Standard', 'pyrimidine antimetabolite: inhibits nucleic acid replication; tetratogen', 'Fluorouracil, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9', '5-Fluorouracil', '5-Fluorouracil', '51-21-8']	130.017856	1.00208	negative	mcedrug	pluskal_fda_drugs_5005_B10_id
BBDAGFIXKZCXAH-CCXZUQQUSA-N	BBDAGFIXKZCXAH	N=c1ccn2c(n1)OC1C(O)C(CO)OC12	N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12	ANCITABINE	"['ANCITABINE', 'Cyclocytidine', '31698-14-3', ""2,2'-Anhydrocytidine"", 'Ancytabine', ""2,2'-Cyclocytidine"", 'Anhydrocytidine', 'Anhydroara C', 'Ancitabine [INN]', 'Ancitabinum', 'Ancitabina', ""2,2'-Anhydroarabinosylcytosine"", 'Cyclo-C', ""2,2'-O-Cyclocytidine"", 'DO2D32W0VC', ""(2R,3R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-6-imino-6H-furo(2',3';4,5)oxazolo(3,2-a)pyrimidine-2-methanol"", 'DTXSID6020357', 'CHEBI:74838', 'NCGC00159322-02', ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-ol"", 'DTXCID40357', 'MLS001173324', 'Ancitabinum [INN-Latin]', 'Ancitabina [INN-Spanish]', ""O(sup 2),2'-Cyclocytidine"", 'CAS-31698-14-3', 'CCRIS 2757', 'NSC145668', 'SMR000538927', 'UNII-DO2D32W0VC', 'OCTD', ""2,2'-anhydro-AraC"", 'NSC129220', 'ANCITABINE [MI]', ""O(2,2')-cyclocytidine"", ""2,2'-Anhydro-L-cytidine"", 'SCHEMBL8708', ""2,2'-Anhydro-(beta-D-arabinofuranosyl)cytidine"", 'ANCITABINE [WHO-DD]', 'Cyclocytidine hydrochloride;Cyclo-CMP hydrochloride;Cyclo-C', ""6H-Furo(2',3':4,5)oxazolo(3,2-a)pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, (2R-(2alpha,3beta,3abeta,9abeta))-"", 'cid_25050', 'CHEMBL1412614', 'BDBM58407', 'HY-N0093A', 'HMS2090A16', 'TNP00125', 'Tox21_111571', 'Tox21_301815', 'AKOS025312528', 'SMP1_000022', 'NCGC00017239-01', 'NCGC00159322-04', 'NCGC00159322-05', 'NCGC00159322-06', 'NCGC00255140-01', ""6H-Furo(2',3':4,5)oxazolo(3,2-alpha)pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, stereoisomer"", '4,5)oxazolo(3,2-a)pyrimidine-2-methanol', 'CS-0013321', 'AB00430480-02', ""2,2'-anhydro-1-(beta-D-arabinofuranosyl)cytosine"", ""2,2'-Anhydro-1-.beta.-D-arabinofuranosylcytosine"", 'EN300-19740102', 'W-202309', 'BRD-K67536197-003-11-4', 'Q27144950', ""(2R,3R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-6-imino-6H-furo(2',3'"", ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-3-ol"", '(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[[?]:[?]]oxazolo[[?]]pyrimidin-3-ol', '(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[1,2][1,3]oxazolo[3,4-a]pyrimidin-3-ol;hydrochloride', '(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol;hydrochloride', '(2R,3R,3aS,9aR)-6-azanylidene-2-(hydroxymethyl)-2,3,3a,9a-tetrahydrofuro[1,2][1,3]oxazolo[3,4-a]pyrimidin-3-ol;hydrochloride', '(2R,3R,3aS,9aR)-6-imino-2-methylol-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol', '(2R,3R,3aS,9aR)-6-imino-2-methylol-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol;hydrochloride', '(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0,2,6]dodeca-8,11-dien-5-ol', '(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol', ""[2R-(2alpha,3beta,3abeta,9abeta)]-2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-6H-furo[2',3':4,5]pxazolo[3,2-a]pyrimidine-2-methanol"", 'Cyclocytidine hydrochloride', '10212-25-6', 'ANCITABINE HYDROCHLORIDE', '(-)-Cyclocytidine hydrochloride', ""2,2'-O-Cyclocytidine hydrochloride"", 'Cyclo-cmp hydrochloride', 'OCTD hydrochloride', 'Ancitabin hydrochlorid', 'ancitabine HCl', 'Cyclocytidine HCl', 'Ancitabine (hydrochloride)', ""2,2'-Anhydrocytarabine hydrochloride"", ""2,2'-Anhydroaracytidine hydrochloride"", 'NSC-145668', ""2,2'-Anhydro-1-beta-D-arabinofuranosylcytosine hydrochloride"", 'Ancitabine hydrochloride [JAN]', ""2,2'-Anhydroarabinosylcytosine hydrochloride"", ""2,2'-Cyclocytidine hydrochloride"", 'CHEBI:74843', ""2,2'-Anhydrocytidine hydrochloride"", 'MFCD00012636', '3T6920M469', ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-3,3a,6,9a-tetrahydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-3-ol hydrochloride"", 'Ancitabine hydrochloride (JAN)', 'Ancitabin HCl', 'Ancitabin hydrochloride', 'EINECS 233-515-6', ""2,2'-Cyclocytidine, monohydrochloride"", 'NSC 145668', ""O-2,2'-Cyclocytidine monohydrochloride"", 'UNII-3T6920M469', ""2,2'-Anhydro-1beta-D-arabinofuranosylcytosine hydrochloride"", ""1beta-D-Arabinofuranosylcytosine, 2,2'-anhydro-, hydrochloride"", ""1-beta-D-Arabinofuranosylcytosine, 2,2'-anhydro-, hydrochloride"", ""Cytosine, 1-beta-D-arabinofuranosyl-2,2'-anhydro-, hydrochloride"", ""Cytosine, 1beta-D-arabinofuranosyl-2,2'-anhydro-, hydrochloride"", 'SCHEMBL98180', ""2,2'-Anhydro-(1-beta-D-arabinofuranosyl)cytosine hydrochloride"", 'MLS000766878', 'MLS001032024', 'MLS006011603', 'NSC 145668 HCl', 'CHEMBL1255937', 'KZOWNALBTMILAP-JBMRGDGGSA-N', 'HY-N0093', ""2,2'-cyclocytidine monohydrochloride"", 'ANCITABINE HYDROCHLORIDE [MI]', 's1973', 'AKOS015896930', 'AC-8697', 'CCG-267066', 'CS-5313', 'ANCITABINE HYDROCHLORIDE [MART.]', 'ANCITABINE HYDROCHLORIDE [WHO-DD]', ""6H-Furo(2',3':4,5)oxazolo(3,2-a)-pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, monohydrochloride, stereoisomer"", ""6H-Furo(2',3':4,5)oxazolo(3,2-a)pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, monohydrochloride, (2R-(2alpha,3beta,3abeta,9abeta))-"", 'AS-12870', 'TL8000113', 'D01651', 'EN300-7400814', 'J-700010', 'Ancitabine hydrochloride (Cyclocytidine hydrochloride)', 'Q27144957', 'Z2044737748', ""2,2'-anhydro-(1-beta-D-arabinofuranosylcytosine) hydrochloride"", ""2,2'-anhydro-1-(beta-D-arabinofuranosyl)cytosine hydrochloride"", ""(2R,3R,3AS,9AR)-2,3,3A,9A-TETRAHYDRO-3-HYDROXY-6-IMINO-6H-FURO(2',3';4,5)OXAZOLO(3,2-A)PYRIMIDINE-2-METHANOL, HYDROCHLORIDE"", ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-ol hydrochloride"", '(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol', ""(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-3,3a,6,9a-tetrahydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-3-olhydrochloride"", '(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0,2,6]dodeca-8,11-dien-5-ol hydrochloride', 'ANCITABINE', 'Ancitabine (hydrochloride)', '10212-25-6']"	225.074956	-1.188350000000001	positive	mcedrug	pluskal_fda_drugs_5005_B10_id
SNWQKAWITMVCQW-UHFFFAOYSA-N	SNWQKAWITMVCQW	CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1	CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1	PHTHALYLSULFACETAMIDE	"['PHTHALYLSULFACETAMIDE', '131-69-1', 'Tamid', 'Enterosulfamid', 'Enterosulfon', 'Ftalicetimida', 'Talicetimida', 'Enterocid', 'Sulphalyl', 'Talsigel', 'Thalocid', 'Phthalylsulphacetamide', 'Enterosulphamid', 'Sterathal', 'Talasulfa', 'Talsutin', 'Thalajen', 'Thalamyd', 'Thalisul', 'Kalacet', 'Rabalan', 'Talecid', 'Phthaloylsulfacetamide', ""4'-(Acetylsulfamoyl)phthalanilic acid"", 'Phthalylsulfacetamid', 'Phthalylsulfacetimide', 'Phthalylthioacetamide', 'TSC-80', 'N-(o-Carboxybenzoyl)sulfacetamide', 'Benzoic acid, 2-[[[4-[(acetylamino)sulfonyl]phenyl]amino]carbonyl]-', 'TSC-80 Medicated', ""Phthalanilic acid, 4'-(acetylsulfamoyl)-"", '2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid', ""4'-(Acetylsulfamyl)phthalanilic acid"", 'NSC 163977', 'NSC-163977', '24PUW23GRX', '2-((4-(N-Acetylsulfamoyl)phenyl)carbamoyl)benzoic acid', 'N(sup1)-Acetyl-N(sup4)-phthalylsulfanilamide', 'NSC163977', 'Enteramide', 'Phthalylsulfanilazetamid', 'SR-01000254500', 'UNII-24PUW23GRX', 'Phthalylsulfacetamide [BAN:NF]', 'Benzoic acid, 2-(((4-((acetylamino)sulfonyl)phenyl)amino)carbonyl)-', 'EINECS 205-035-7', 'AI3-24457', 'N-(4-(Acetylsulphamoyl)phenyl)phthalamic acid', 'Oprea1_188425', 'Oprea1_615208', 'SCHEMBL49529', '2-{[4-(acetamidosulfonyl)phenyl]carbamoyl}benzoic acid', 'CHEMBL2106951', 'DTXSID9059620', 'NSC4368', 'PHTHALYLSULFACETAMIDE [MI]', 'CHEBI:135528', 'SNWQKAWITMVCQW-UHFFFAOYSA-N', 'HMS1613G10', 'HMS3264J03', 'Pharmakon1600-01505728', 'N1-Acetyl-N4-phthalylsulfanilamide', '2-([(4-([Acetylamino]sulfonyl)phenyl)amino]carbonyl)benzoic acid', 'HY-B0967', 'NSC-4368', 'MFCD00020275', 'NSC759234', 'PHTHALYLSULFACETAMIDE [MART.]', 'PHTHALYLSULFACETAMIDE [WHO-DD]', 'AKOS000490188', 'CCG-213977', 'CS-4452', 'NSC-759234', 'BS-14902', 'Phthalylsulfacetamide, analytical standard', 'SBI-0207072.P001', 'NS00009830', 'SW220058-1', 'C72280', 'AB01563234_01', 'AB01563234_02', 'J-006037', 'SR-01000254500-1', 'SR-01000254500-2', 'SR-01000254500-3', '2-(4-(N-acetylsulfamoyl)phenylcarbamoyl)benzoic acid', 'Q27253867', '2-({4-[(Acetylamino)sulfonyl]anilino}carbonyl)benzoic acid', '2-((4-[(Acetylamino)sulfonyl]anilino)carbonyl)benzoic acid #', '2-[[[4-[(Acetylamino)sulfonyl]phenyl]amino]carbonyl]-benzoic acid', 'BENZOIC ACID,2-[[[4-[(ACETYLAMINO)SULFONYL]PHENYL]AMINO]CARBONYL]-', 'PHTHALYLSULFACETAMIDE', 'Phthalylsulfacetamide', '131-69-1']"	362.057257	0.8638599999999996	both	mcedrug	pluskal_fda_drugs_5005_B10_id
CVBMAZKKCSYWQR-WCGOZPBSSA-N	CVBMAZKKCSYWQR	COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1ccccc1[nH]4	COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1[nH]4	DESERPIDINE	"['DESERPIDINE', '131-01-1', 'Harmonyl', 'Raunormine', 'Recanescin', 'Deserpidin', 'Recanescine', 'Canescine', 'Desepridine', 'Raunormin', 'Canescin', 'Reserpidine', 'Desmethoxyreserpine', 'Tranquinil', '11-Demethoxyreserpine', '11-Desmethoxyreserpine', 'Deserpidinum', 'Deserpidina', 'Halmonyl', 'Deserpidinum [INN-Latin]', 'Deserpidina [INN-Spanish]', 'Lilly 22641', 'Deserpidine, (-)-', 'CHEBI:27478', 'EINECS 205-004-8', 'Deresperine', 'NSC 72138', 'NSC-72138', 'Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate', 'Deserpidine (INN)', 'BRN 0101820', 'A-11025', 'DTXSID8020383', 'UNII-9016E3VB47', 'NSC72138', 'Methyl 18beta-hydroxy-17alpha-methoxy-3beta,20alpha-yohimban-16beta-carboxylate, 3,4,5-trimethoxybenzoate (ester)', '9016E3VB47', 'DTXCID80383', 'Methyl 17alpha-methoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimban-16beta-carboxylat', '4-25-00-01282 (Beilstein Handbook Reference)', 'ENDURONYL COMPONENT DESERPIDINE', '(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', '3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)', 'methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate', 'Methyl 17alpha-methoxy-18beta-((3,4,5-trimethoxybenzoyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylate', 'NCGC00168786-01', 'NCGC00168786-02', 'DESERPIDINE COMPONENT OF ENDURONYL', 'ORETICYL FORTE COMPONENT DESERPIDINE', 'DESERPIDINE [INN]', 'DESERPIDINE COMPONENT OF ORETICYL FORTE', 'Deserpidinum (INN-Latin)', 'Deserpidina (INN-Spanish)', 'Deserpidine [INN:BAN]', 'DESERPIDINE (MART.)', 'DESERPIDINE [MART.]', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-17-(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate', 'Yohimban-16-carboxylic acid,17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)-', 'Halmonyl (TN)', 'CAS-131-01-1', '(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylate', 'MD-0232', 'DESERPIDINE [MI]', 'DESERPIDINE [VANDF]', 'DESERPIDINE [WHO-DD]', 'MLS006010113', 'SCHEMBL259343', 'GTPL7064', 'CHEMBL1200515', 'C02AA05', 'DESERPIDINE [ORANGE BOOK]', 'METHYL 17.ALPHA.-METHOXY-18.BETA.-((3,4,5-TRIMETHOXYBENZOYL)OXY)-3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE', 'Tox21_112646', 'Tox21_113102', 'BDBM50480272', 'AKOS015896464', 'DB01089', ""(1S,2R,3R,4aS,13bR,14aS)-Methyl 2-methoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '17.alpha.-Methoxy-18.beta.-[(3,4,5-trimethoxybenzoyl)oxy]-3.beta.,20.alpha.-yohimban-16.beta.-carboxylic acid methyl ester', 'SMR004701248', 'HY-107339', 'CS-0028177', 'NS00008754', 'C06541', 'D08194', 'F82150', 'EN300-19736832', 'J-005923', 'Q5263885', 'Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,-13,13b,14,14a-dodecahydro-3-hydroxy-2-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate', 'methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'Yohimban-16-carboxylic acid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3b,16b,17a,18b,20a)-', 'DESERPIDINE', 'Deserpidine', '131-01-1']"	578.262816	2.182720000000001	both	mcedrug	pluskal_fda_drugs_5005_B10_id
KFQYTPMOWPVWEJ-INIZCTEOSA-N	KFQYTPMOWPVWEJ	CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1	CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1	Rotigotine	['Rotigotine', '99755-59-6', 'Neupro', 'Leganto', 'SPM 962', 'Rotigotine CDS Patch', '(S)-6-(propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'SPM-962', 'UNII-87T4T8BO2E', '87T4T8BO2E', 'DTXSID5046772', '(6S)-6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol', 'N 0923', 'CHEMBL1303', '(-)-(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol', '(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', 'DTXCID3026772', 'HSDB 8254', '99755-59-6 (free base)', 'N-0437', '(6s)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol', 'NCGC00168748-01', 'ROTIGOTINE (MART.)', 'ROTIGOTINE [MART.]', '1-naphthalenol, 5,6,7,8-tetrahydro-6-(propyl (2-(2-thienyl)ethyl)amino-(6S)-', 'ROTIGOTINE (USP-RS)', 'ROTIGOTINE [USP-RS]', '(2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol', 'ROTIGOTINE (EP MONOGRAPH)', 'ROTIGOTINE [EP MONOGRAPH]', 'ROTIGOTINE (USP MONOGRAPH)', 'ROTIGOTINE [USP MONOGRAPH]', 'Rotigotine CDS', '(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol', '(S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7,8-tetrahydro-naphthalen-1-ol', '1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO-(6S)-', 'Rotigotine [INN]', 'CAS-99755-59-6', 'Neupro (TN)', 'UNII-5QTR54Z0E1', 'rotigotinum', 'Rotigotina', 'Rotigotine [USAN:INN:BAN]', '(S)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthol', '6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol', '(6S)-6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', '(6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol', 'SPM-936', 'SPM-937', '(6S)-rotigotine', 'R5F', 'ROTIGOTINE [MI]', 'ROTIGOTINE [JAN]', 'ROTIGOTINE [USAN]', 'ROTIGOTINE [VANDF]', 'ROTIGOTINE [WHO-DD]', 'GTPL941', 'Rotigotine (JAN/USAN/INN)', 'ROTIGOTINE [EMA EPAR]', '(-)-N-0437', 'SCHEMBL1088585', 'ROTIGOTINE [ORANGE BOOK]', 'N04BC09', 'CHEBI:135351', 'KFQYTPMOWPVWEJ-INIZCTEOSA-N', 'HMS3885D17', 'EX-A1164', 'Tox21_112627', 'BDBM50123626', 'MFCD00870193', 's4274', 'AKOS016340728', 'Tox21_112627_1', 'AC-3547', 'CCG-267650', 'CS-0376', 'DB05271', 'SS-4572', 'NCGC00168748-02', 'HY-75502', 'NS00122814', 'R0220', 'SW220014-1', 'D05768', 'F13103', 'A846076', 'EN300-26189697', 'Q411985', 'J-502471', '(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', '(6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'Rotigotine', 'Rotigotine', '99755-59-6']	315.165685	3.639160000000003	positive	mcedrug	pluskal_fda_drugs_5005_B10_id
YFAGHNZHGGCZAX-JKIFEVAISA-N	YFAGHNZHGGCZAX	Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1	Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(Cl)cccc2Cl)no1	dicloxacillin	['dicloxacillin', '3116-76-5', 'Dicloxacycline', 'Dicloxacilina', 'Dicloxacilin', 'Dicloxacilline', 'Dicloxacillinum', 'Diclossacillina', 'Dynapen', 'Diclossacillina [DCIT]', 'Dicloxacilina [INN-Spanish]', 'Dicloxacilline [INN-French]', 'Dicloxacillinum [INN-Latin]', 'Maclicine', 'BRL 1702', 'R-13423', 'Methyldichlorophenylisoxazolylpenicillin', 'BRL-1702', 'CHEBI:4511', 'HSDB 3222', 'UNII-COF19H7WBK', 'COF19H7WBK', 'EINECS 221-488-3', '3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylpenicillin', '6-(3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid', '(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', '6-(3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Dicloxaciclin', 'DTXSID1022924', 'Dichloroxacillin', '(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Dicloxacilina (INN-Spanish)', 'Dicloxacilline (INN-French)', 'Dicloxacillinum (INN-Latin)', '(2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DICLOXACILLIN (MART.)', 'DICLOXACILLIN [MART.]', 'Dicloxacillin [USAN:INN:BAN]', '(2S,5R,6R)-6-(3-(2,6-DICHLOROPHENYL)-5-METHYL-4-ISOXAZOLECARBOXAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLATE', '6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylic acid', 'Dicloxacillin (USAN/INN)', 'Dicloxacillina', '(2S,5R,6R)-6-(((3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '6beta-((3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl)carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'Spectrum_000932', 'Prestwick0_000450', 'Prestwick1_000450', 'Prestwick2_000450', 'Prestwick3_000450', 'Spectrum2_000981', 'Spectrum3_000386', 'Spectrum4_000507', 'Spectrum5_000869', 'DICLOXACILLIN [MI]', 'CHEMBL893', 'Epitope ID:181860', 'DICLOXACILLIN [INN]', 'DICLOXACILLIN [HSDB]', 'DICLOXACILLIN [USAN]', 'SCHEMBL23955', 'BSPBio_000500', 'BSPBio_002171', 'DICLOXACILLIN [VANDF]', 'KBioGR_001053', 'KBioSS_001412', 'DivK1c_000658', 'SPBio_001041', 'SPBio_002439', 'DICLOXACILLIN [WHO-DD]', 'BPBio1_000550', 'DTXCID202924', 'GTPL12261', 'HY-B1459A', 'KBio1_000658', 'KBio2_001412', 'KBio2_003980', 'KBio2_006548', 'KBio3_001391', 'J01CF01', 'NINDS_000658', 'BDBM50350476', 'AKOS016010072', 'DB00485', 'IDI1_000658', '(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'SBI-0051342.P003', 'CS-0013566', 'NS00126885', 'C06950', 'D02348', 'EN300-708779', '1-(4-Chloro-benzyl)-piperidine-4-carboxylicacid', 'Q2313471', 'BRD-K05673000-323-02-8', '3-(2,6-Dichlorophenyl)-5-methyl-4-isooxazolylpenicillin', '3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl penicillin', '(2S,5R,6R)-6-(3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Dicloxacillin sodium', '13412-64-1', 'DICLOXACILLIN SODIUM MONOHYDRATE', 'Dicloxacillin sodium salt monohydrate', 'Dicloxacillin sodium hydrate', 'Dicloxacillin sodium salt hydrate', 'Pathocil', 'Dycill', 'Diclocil', 'Sodium dicloxacillin monohydrate', 'Dicloxacillin (Sodium hydrate)', 'CHEBI:52019', 'P-1011', '4HZT2V9KX0', 'Brispen', 'DTXSID2049002', 'NSC-756726', 'Digloxilline', 'Biocloxin', 'Constaphyl', 'Novapen', 'Noxaben', 'Stampen', 'Ciclex', 'Clocil', 'Diflor', 'P 1011', 'Pen-Sint', 'Monosodium (2S,5R,6R)-6-(3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate monohydrate', 'Staphcillin A banyu', 'Sodium dicloxacillin hydrate', 'Dichlorstapenor sodium', 'DTXCID3028928', 'MDI-PC', 'Bayer 5488', 'BLP-1011', 'SMR000875239', 'sodium (2S,5R,6R)-6-(3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'R 13423', 'NCGC00178782-02', 'UNII-4HZT2V9KX0', 'Monosodium (2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate monohydrate', 'Dycill (TN)', 'MFCD00056865', 'Dicloxacillinum natricum', 'Dicloxacillin sodium [USAN:USP:BAN:JAN]', 'sodium;(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate', '3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolyl penicillin sodium monohydrate', 'Dicloxacillin sodium (USP)', 'CAS-13412-64-1', 'SCHEMBL41515', 'MLS001332403', 'MLS001332404', 'MLS002153818', '343-55-5 (anhydrous)', 'CHEMBL1200701', '3116-76-5 (non-salt)', 'HMS2096I22', 'HMS2234C13', 'HMS3713I22', 'DICLOXACILLIN SODIUM [USAN]', 'BCP28581', 'HY-B0977', 'DICLOXACILLIN SODIUM [VANDF]', 'Tox21_113495', 'BDBM50005106', 'DICLOXACILLIN SODIUM [MART.]', 'Dicloxacillin sodium hydrate (JP17)', 'MFCD00167147', 's4111', 'DICLOXACILLIN SODIUM [USP-RS]', 'DICLOXACILLIN SODIUM [WHO-IP]', 'AKOS015962897', 'Tox21_113495_1', 'CCG-220450', 'CCG-269777', 'CS-4467', 'NSC 756726', 'NCGC00178782-04', 'NCGC00180956-01', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate', 'AC-18976', 'DICLOXACILLIN SODIUM [ORANGE BOOK]', 'DICLOXACILLIN SODIUM HYDRATE [JAN]', 'DICLOXACILLIN SODIUM [EP MONOGRAPH]', 'DICLOXACILLIN SODIUM [USP IMPURITY]', 'DICLOXACILLIN SODIUM [USP MONOGRAPH]', 'D02137', 'D81863', 'DICLOXACILLINUM NATRICUM [WHO-IP LATIN]', 'EN300-123767', 'DICLOXACILLIN SODIUM MONOHYDRATE [WHO-DD]', 'DICLOXACILLIN SODIUM SALT MONOHYDRATE [MI]', 'DICLOXACILLIN SODIUM MONOHYDRATE [GREEN BOOK]', 'Q27887689', 'Z1554101876', 'Dicloxacillin sodium, European Pharmacopoeia (EP) Reference Standard', 'Dicloxacillin sodium salt hydrate, VETRANAL(TM), analytical standard', 'Dicloxacillin sodium, United States Pharmacopeia (USP) Reference Standard', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((3-(2,6-DICHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, MONOHYDRATE, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-', 'Monosodium (2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo [3.2.0]heptane-2-carboxylate monohydrate', 'sodium (2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'sodium (2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', 'sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)', 'dicloxacillin', 'Dicloxacillin (Sodium hydrate)', '13412-64-1']	469.026597	2.7126800000000006	negative	mcedrug	pluskal_fda_drugs_5005_B10_id
LIOLIMKSCNQPLV-UHFFFAOYSA-N	LIOLIMKSCNQPLV	CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1	CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1	capmatinib	['capmatinib', '1029712-80-8', 'INCB28060', 'INC280', 'INC-280', 'NVP-INC280-NX', 'NVP-INC280', 'INCB-28060', '2-fluoro-N-methyl-4-(7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl)benzamide', 'INCB-28060 FREE BASE', 'UNII-TY34L4F9OZ', 'TY34L4F9OZ', 'Capmatinib (INCB28060)', 'Capmatinib [USAN]', 'INCB 28060', 'Capmatinib(INCB28060)', '2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide', 'DTXSID90145595', 'BenzaMide, 2-fluoro-N-Methyl-4-[7-(6-quinolinylMethyl)iMidazo[1,2-b][1,2,4]triazin-2-yl]-', '2-fluoro-N-methyl-4-(7-(quinolin-6-ylmethyl)imidazo(1,2-b)(1,2,4)triazin-2-yl)benzamide', '2-fluoro-N-methyl-4-{7-[(quinolin-6-yl)methyl]imidazo[1,2-b][1,2,4]triazin-2-yl}benzamide', 'BENZAMIDE, 2-FLUORO-N-METHYL-4-(7-(6-QUINOLINYLMETHYL)IMIDAZO(1,2-B)(1,2,4)TRIAZIN-2-YL)-', 'Benzamide, 2-fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-;Benzamide, 2-fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-', 'Capmatinib [INN]', 'INC28060', 'capmatinibum', 'CAPMATINIB [MI]', 'Capmatinib (USAN/INN)', 'Capmatinib [USAN:INN]', 'INCB28060(Capmatinib)', 'NYP-INC280-NX', 'CAPMATINIB [WHO-DD]', 'MLS006010965', 'GTPL7904', 'SCHEMBL1426819', 'CHEMBL3188267', 'DTXCID4068086', 'EX-A446', 'INC 280', 'LIOLIMKSCNQPLV-UHFFFAOYSA-N', 'INCB028060', 'AMY18553', 'BCP23444', 'BDBM50146167', 'MFCD18633285', 'NSC777878', 'NSC800067', 's2788', 'AKOS025396439', 'BCP9000785', 'CCG-268791', 'CS-1541', 'DB11791', 'NSC-777878', 'NSC-800067', 'SB16608', '2-fluoro-N-methyl-4-(7-(quinolin-6-yl-methyl)imidazo(1,2-b)(1,2,4)triazin-2-yl)benzamide', 'NCGC00346702-01', 'NCGC00346702-02', 'NCGC00346702-05', 'AC-25890', 'AS-74142', 'HY-13404', 'SMR004702769', 'FT-0746310', 'NS00072535', 'D10696', 'EN300-18166640', 'J-509516', 'Q27075685', '2-fluoro-N-methyl-4-(7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2- yl)benzamide', '2-Fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide', '1362837-07-7', '2-fluoro-n-methyl-4-[7-(quinolin-6-ylmethyl)imidazolo[1,2-b][1,2,4]triazin-2-yl]benzamide', 'capmatinib', 'Capmatinib', '1029712-80-8']	412.144787	2.24222	both	mcedrug	pluskal_fda_drugs_5005_B10_id
WPGGHFDDFPHPOB-SJPCQFCGSA-N	WPGGHFDDFPHPOB	O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1	O=C(O)C(CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1	2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionic acid	['2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionic acid', '145324-16-9', 'SCHEMBL876930', 'DTXSID20444169', 'WPGGHFDDFPHPOB-SJPCQFCGSA-N', 'AKOS015969690', 'Mitiglinide (calcium hydrate)', 'MFCD09955408', 'KAD-1229 calcium hydrate;S-21403 calcium hydrate', 'Mitiglinide hemicalcium salt', 'S 21403', 'BCP22633', '(aS,3aR,7aS)-Octahydro-g-oxo-a-(phenylmethyl)-2H-isoindole-2-butanoic acid calcium salt', '[2(S)-cis]-Octahydro-g-oxo-a-(phenylmethyl)-2H-isoindole-2-butanoic acid calclium salt', '207844-01-7', '2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionic acid', 'Mitiglinide (calcium hydrate)', '207844-01-7']	315.183444	2.913890000000001	missing	mcedrug	pluskal_fda_drugs_5005_B11_id
BCFGMOOMADDAQU-UHFFFAOYSA-N	BCFGMOOMADDAQU	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	Lapatinib	['Lapatinib', '231277-92-2', 'Lapatinib Ditosylate', 'Tykerb', 'GW572016', 'GW 572016', 'Lapatinib [INN]', 'Lapatinib base', 'GW-572016', 'Lapatinib (INN)', 'Lapatinib free base', 'N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine', 'Lapatinib (free base)', '231277-92-2 (free base)', 'GSK572016', 'MFCD09264194', 'FMM', 'N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE', 'CHEMBL554', 'DTXSID7046675', 'CHEBI:49603', 'GW 282974X', '0VUA21238F', 'NSC745750', 'GSK-572016', 'GW-572016X', '1210608-87-9', 'N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine', 'NCGC00167507-01', '913989-15-8', 'DTXCID5026675', '4-Quinazolinamine, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-', '4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-', 'N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine', 'N-(3-Chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-((2-methylsulfonylethylamino)methyl)-2-furyl)quinazolin-4-amine', 'n-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-4-quinazolinamine', 'N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'GSK 572016', 'CAS-231277-92-2', 'GW-2016', 'Lapatinib [INN:BAN]', 'C29H26ClFN4O4S', 'UNII-0VUA21238F', 'Lapatinib?', 'HSDB 8209', '1xkk', 'N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'Lapatinib, Free base', 'nchembio866-comp20', 'Kinome_3684', 'Kinome_3685', 'Lapatinib base- Bio-X', 'LAPATINIB [MI]', 'LAPATINIB [VANDF]', 'LAPATINIB [WHO-DD]', 'SCHEMBL8100', 'Lapatinib (GW572016)', 'LAPATINIB [EMA EPAR]', 'BDBM5445', 'cid_208908', 'GTPL5692', 'EX-A402', 'BCFGMOOMADDAQU-UHFFFAOYSA-N', 'BCPP000188', 'BCPP000189', 'HMS2089H10', 'HMS3244N06', 'HMS3244N10', 'HMS3244N14', 'HMS3744K11', 'Tykerb (TN) (Glaxo Smith Kline)', 'BCP01874', 'Tox21_112505', 'NSC800780', 'AKOS005145766', 'Tox21_112505_1', 'AC-1314', 'BCP9000837', 'BCP9000838', 'CCG-270133', 'DB01259', 'NSC-745750', 'NSC-800780', 'SB16918', 'NCGC00167507-02', 'NCGC00167507-03', 'NCGC00167507-04', 'NCGC00167507-09', 'AS-14065', 'BC164610', 'HY-50898', 'N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(5-((2-(methylsulfonyl)ethylamino)methyl)furan-2-yl)quinazolin-4-amine', 'N-(3-Chloro-4-{[(3-fluorophenyl)methyl]oxy}phenyl)-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furanyl]-4-quinazolinamine', 'AM20090641', 'L0360', 'NS00003012', 'SW199101-5', 'A25184', 'D08108', 'EN300-117254', 'AB01273965-01', 'AB01273965-02', 'AB01273965-03', 'AB01273965_04', 'AB01273965_05', 'Q420323', 'Q-101353', 'SR-05000001472-1', 'BRD-K19687926-001-01-7', 'BRD-K19687926-379-02-5', '1092929-10-6', 'GW-2016;N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine;4-[[3-Chloro-4-(3-fluorobenzyloxy)phenyl]amino]-6-[5-[[(2-methanesulfonylethyl)amino]methyl]furan-2-yl]quinazoline', 'N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl] quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluoro-benzyl)oxy]phenyl}-6-[5-({2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', '388082-78-8', 'Lapatinib ditosylate hydrate', 'LAPATINIB DITOSYLATE MONOHYDRATE', 'Tyverb', 'Tycerb', 'lapatinib tosilate', 'GW572016F', 'Lapatinib tosilate hydrate', 'Lapatinib Ditosylate [USAN]', 'GW-572016F', 'Lapatinib ditoluenesulfonate monohydrate', 'UNII-G873GX646R', 'G873GX646R', 'Lapatinib ditosylate anhydrous', 'Lapatinib Ditosylate (Tykerb, Tyverb, GW-572016)', 'N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine bis(4-methylbenzenesulfonate) hydrate', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid;hydrate', 'Lapatinib ditosylate (USAN)', 'Lapatinib tosilate hydrate (JAN)', 'LAPATINIB TOSILATE (MART.)', 'LAPATINIB TOSILATE [MART.]', 'UNII-4WK72K94MC', 'LAPATINIB TOSILATE HYDRATE [JAN]', '4-Quinazolinamine, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl), bis(4-methylbenzenesulfonate), monohydrate', '4-QUINAZOLINAMINE, N-(3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)-6-(5-(((2-(METHYLSULFONYL)ETHYL)AMINO)METHYL)-2-FURANYL)-, 4-METHYLBENZENESULFONATE, HYDRATE (1:2:1)', '4-QUINAZOLINAMINE, N-(3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)-6-(5-(((2-(METHYLSULFONYL)ETHYL)AMINO)METHYL)-2-FURANYL)-, BIS(4-METHYLBENZENESULFONATE), MONOHYDRATE', '4-QUINAZOLINAMINE, N-(3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)-6-(5-(((2-(METHYLSULPHONYL)ETHYL)AMINO)METHYL)-2-FURANYL)-, BIS(4-METHYLBENZENESULPHONATE), MONOHYDRATE', 'GW 572016F', 'LAPATINIB DITOLUENESULFONATE ANHYDROUS', 'N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine bis(4-methylbenzenesulfonate) monohydrate', 'N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]furan-2-yl]quinazolin-4-amine bis(4-methylbenzenesulfonate) monohydrate', 'Tykerb (TN)', 'Tyverb (TN)', '4-QUINAZOLINAMINE, N-(3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)-6-(5-(((2-(METHYLSULFONYL)ETHYL)AMINO)METHYL)-2-FURANYL)-, 4-METHYLBENZENESULFONATE (1:2)', 'CHEMBL1201179', 'CHEBI:192581', 'EX-A2821', 's5241', 'AKOS015998638', 'CCG-270586', 'KS-1300', 'LAPATINIB DITOSYLATE [ORANGE BOOK]', '6-methoxyquinoline-3-carboxylicacidethylester', 'Lapatinib Ditosylate Hydrate;  GW-572016;', 'D04024', 'LAPATINIB DITOSYLATE MONOHYDRATE [WHO-DD]', 'LAPATINIB DITOLUENESULFONATE MONOHYDRATE [MI]', 'Q27278918', 'N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-aminebis(4-methylbenzenesulfonate)hydrate', 'N-[3-chloro-4-[(3-luorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulonylethylamino)methyl]uran-2-yl]quinazolin-4-amine;4-methylbenzenesulonic acid;hydrate', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolin amine ditosylate monohydrate', 'Lapatinib (ditosylate monohydrate)', 'Lapatinib', 'Lapatinib (ditosylate monohydrate)', '388082-78-8']	580.134732	3.9976100000000026	both	mcedrug	pluskal_fda_drugs_5005_B11_id
XWTYSIMOBUGWOL-UHFFFAOYSA-N	XWTYSIMOBUGWOL	CC(C)(C)NCC(O)c1cc(O)cc(O)c1	CC(C)(C)NCC(O)c1cc(O)cc(O)c1	terbutaline	"['terbutaline', '23031-25-6', 'Terbutalin', 'Brican', 'Brethine', 'Bricaril', 'Terbutalinum', 'Bricar', 'Bricyn', 'Bricanyl', 'Terbutalina', 'Brethaire', 'Terbutalina [DCIT]', 'Asthmasian', 'Terbutalinum [INN-Latin]', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol', 'Terbutalino [INN-Spanish]', '5-(2-(tert-Butylamino)-1-hydroxyethyl)benzene-1,3-diol', '1,3-Benzenediol, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-', 'N8ONU3L3PG', 'TERBUTALINE HEMISULFATE', 'Terbutaline (INN)', 'CHEBI:9449', 'KWD-2019', 'Aerodur; Brican; Bricar', '1,3-Benzenediol, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-', '5-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)-1,3-BENZENEDIOL', 'DTXSID7021310', '23031-25-6 (free base)', '(+-)-Terbutaline', 'Terbutalino', 'Benzyl alcohol, alpha-((t-butylamino)methyl)-3,5-dihydroxy-', '5-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}benzene-1,3-diol', 'TERBUTALINE [INN]', 'Terbutaline [INN:BAN]', '(RS)-5-(2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL)BENZENE-1,3-DIOL', '5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-1,3-benzenediol', 'Asthmasian (TN)', '46719-29-3', 'EINECS 245-385-8', 'UNII-N8ONU3L3PG', 'BRN 2370513', 'SR-01000000174', '(+-)-5-(2-((1,1-Dimethylethyl)amino)-1-hydroxyethyl)-1,3-benzenediol', 'Bricanyl (Salt/Mix)', 'Terbutaline,(+/-)', 'Brethaire (Salt/Mix)', 'Spectrum_001030', 'TERBUTALINE [MI]', '1164563-86-3', 'Prestwick0_000391', 'Prestwick1_000391', 'Prestwick2_000391', 'Prestwick3_000391', 'Spectrum2_001327', 'Spectrum3_000593', 'Spectrum4_000870', 'Spectrum5_001262', '1,3-Benzenediol, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-, (+-)-', 'TERBUTALINE [VANDF]', 'SCHEMBL4391', 'CHEMBL1760', 'Lopac0_001126', 'Oprea1_823972', 'BSPBio_000601', 'BSPBio_002066', 'GTPL560', 'KBioGR_001539', 'KBioSS_001510', 'TERBUTALINE [WHO-DD]', 'DivK1c_000078', 'SPBio_001453', 'SPBio_002522', 'BPBio1_000663', 'DTXCID001310', 'Terbutaline sulfate (Salt/Mix)', 'BDBM25770', 'HY-B0802A', 'KBio1_000078', 'KBio2_001510', 'KBio2_004078', 'KBio2_006646', 'KBio3_001566', 'R03AC03', 'R03CC03', 'NINDS_000078', 'PDSP1_000158', 'PDSP2_000157', 'AKOS015889885', 'CCG-205201', 'DB00871', 'SDCCGSBI-0051094.P005', 'IDI1_000078', 'NCGC00016010-03', 'NCGC00016010-04', 'NCGC00016010-06', 'NCGC00016010-16', 'NCGC00089821-02', 'SBI-0051094.P004', 'Terbutaline 1000 microg/mL in Acetonitrile', 'AB00053548', 'CS-0013822', 'NS00001890', 'C07129', 'D08570', 'EN300-151467', 'AB00053548_15', 'A816514', 'L000594', 'Q424340', 'J-014950', 'SR-01000000174-2', ""1-(3',5'-dihydroxyphenyl)-2-(t-butylamino)-ethanol"", 'BRD-A50157456-065-02-4', 'BRD-A50157456-065-12-3', '5-(1-hydroxy-2-tert-butylamino-ethyl)benzene-1,3-diol', 'BAMBUTEROL HYDROCHLORIDE IMPURITY A [EPIMPURITY]', '5-[2-(tert-Butylamino)-1-hydroxyethyl]-1,3-benzenediol #', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1, 3-diol', '5-[2-(tert-butylamino)-1-oxidanyl-ethyl]benzene-1,3-diol', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol, 5', 'Benzyl alcohol, .alpha.-((t-butylamino)methyl)-3,5-dihydroxy-', '5-[(1RS)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol', 'Terbutaline (sulfate)', '23031-32-5', 'terbutaline', 'Terbutaline (sulfate)', '23031-32-5']"	225.136493	0.5397699999999999	both	mcedrug	pluskal_fda_drugs_5005_B11_id
ZGXJTSGNIOSYLO-UHFFFAOYSA-N	ZGXJTSGNIOSYLO	NCC(=O)CCC(=O)O	NCC(=O)CCC(=O)O	5-Aminolevulinic acid	['5-Aminolevulinic acid', 'Aminolevulinic acid', '106-60-5', '5-Amino-4-oxopentanoic acid', '5-Aminolevulinate', 'delta-aminolevulinic acid', 'Pentanoic acid, 5-amino-4-oxo-', 'Aladerm', '5-Amino-4-oxovaleric acid', '5-ALA', 'Aminolevulinate', 'Kerastick', 'delta-ALA', '5-amino-4-oxo-pentanoic acid', '5-Aminolaevulinic acid', '5-amino-levulinate', 'Levulinic acid, 5-amino-', 'D-aminolevulinic acid', '5-amino-levulinic acid', 'CCRIS 8958', '5-Amino-4-oxopentanoate', 'EINECS 203-414-1', 'Amino-levulinic acid', 'DALA', 'UNII-88755TAZ87', 'CHEBI:17549', 'CHEMBL601', '88755TAZ87', '.delta.-aminolevulinic acid', '4-oxo-5-amino-pentanoic acid', 'DTXSID8048490', '5-azanyl-4-oxidanylidene-pentanoic acid', 'delta-aminolevulinate', 'Aminolevulinic', '5-AMINOLEVULINIC ACID (MART.)', '5-AMINOLEVULINIC ACID [MART.]', '5-Aminolaevulinate', 'SMR000857229', 'Acid, Aminolevulinic', 'Delta Aminolevulinic Acid', 'Acid, Delta-Aminolevulinic', 'BF-200 ALA', 'FVT', '5-aminolevulinic-acid', 'd-amino-levulinic acid', 'acido 5-aminolevulinico', 'Spectrum_001582', '5-Amino-4-oxovalerate', 'SpecPlus_000858', 'Spectrum2_001662', 'Spectrum3_001654', 'Spectrum4_000618', 'Spectrum5_001505', '5-amino-4-oxo-Pentanoate', 'SCHEMBL8243', 'BSPBio_003407', 'KBioGR_001176', 'KBioSS_002062', 'MLS001333097', 'MLS001333098', 'BIDD:GT0260', 'DivK1c_006954', 'SPBio_001843', 'GTPL4784', 'DTXCID4028464', 'KBio1_001898', 'KBio2_002062', 'KBio2_004630', 'KBio2_007198', 'KBio3_002627', 'HMS2231I19', 'HMS3259E22', 'HMS3369O14', 'AMINOLEVULINIC ACID [VANDF]', 'Levulinic acid, 5-amino- (8CI)', 'BCP23830', 'AC-054', 'AMINOLEVULINIC ACID [WHO-DD]', 'BDBM50240386', 'LMFA01100055', 'MFCD00044485', 'AKOS003587520', 'CS-W000450', 'DB00855', 'HY-W000450', 'NC00601', 'NCGC00178086-01', 'NCGC00178086-06', '.DELTA.-AMINOLEVULINIC ACID [MI]', 'AS-30950', 'Pentanoic acid, 5-amino-4-oxo- (9CI)', 'SBI-0206721.P001', 'FT-0620021', 'NS00001951', 'C00430', 'D07567', 'EN300-101562', 'AB00053763-07', 'AB00053763-08', 'AB00053763_09', 'AB00053763_10', 'A801471', 'Q238474', '35BEC718-C970-426A-9859-BF58284C60B4', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'Aminolevulinic Acid;ALA;5-Amino-4-oxopentanoic acid;5-amino-4-oxo-pentanoic acid;5-amino-4-keto-valeric acid', '5-Aminolevulinic acid (hydrochloride)', '5451-09-2', '5-Aminolevulinic acid', '5-Aminolevulinic acid (hydrochloride)', '5451-09-2']	131.058243	-0.6210000000000004	positive	mcedrug	pluskal_fda_drugs_5005_B11_id
GPTONYMQFTZPKC-UHFFFAOYSA-N	GPTONYMQFTZPKC	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	sulfameter	['sulfameter', '651-06-9', '5-Methoxysulfadiazine', 'Sulfamethoxydiazine', 'Sulfametoxydiazine', 'Sulfamethoxine', 'Sulfametin', 'Sulla', 'Sulfamethoxypyrimidine', 'Sulphamethoxydiazine', '4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide', 'Ultrax', 'Sulfametorine', 'Sulphameter', 'Methoxypyrimal', 'Sulfamethoxydin', 'Berlicid', 'Sulfa-5-methoxypyrimidine', 'Sulfamethorine', 'Bayrena', 'Dairena', 'Durenat', 'Juvoxin', 'Kinecid', 'Kirocid', 'Longasulf', 'Solfametossidiazina', 'Sulfametinum', 'AHR-857', 'Sulfametoxipirimidine', 'Supramid', 'Kiron', 'Sulfametoxidiazina', 'Sulfametoxydiazinum', 'Bayer 5400', '2-Sulfanilamido-5-methoxypyrimidine', '5-Methoxy-2-sulfanilamidopyrimidine', 'Sulfameter [USAN]', '4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide', 'Benzenesulfonamide, 4-amino-N-(5-methoxy-2-pyrimidinyl)-', 'sulfamethoxidiazine', '2-Sulfanilamido-5-methoxypyrimidin', 'Sulfameter (Bayrena)', '2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine', 'SH 613', 'NSC 683528', 'N(sup 1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide', 'Sulfamethoxydiazin', 'EINECS 211-480-8', 'I-2586', 'NSC-683528', 'NSC-757874', 'BRN 0621130', 'DTXSID5023613', 'Sulfametoxydiazinum [INN-Latin]', 'UNII-3L179F09D6', 'CHEBI:53727', 'Sulfametoxidiazina [INN-Spanish]', '4-amino-N-(5-methoxypyrimidin-2-yl)benzene-1-sulfonamide', 'BAY-5400', 'Sulfametoxydiazine [INN]', 'MFCD00006067', 'SH-613', '3L179F09D6', 'Sulfanilamide, N(sup 1)-(5-methoxy-2-pyrimidinyl)-', 'DTXCID003613', 'Benzenesulfonamide, 4-amino-N-(5-methoxy-2-pyridimidinyl)-', 'N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide', '5-25-12-00525 (Beilstein Handbook Reference)', 'Sulfameter (USAN)', 'NSC683528', 'Sulfametoxydiazine;5-Methoxysulfadiazine', 'NCGC00016530-01', 'CAS-651-06-9', 'Sulfametoxydiazine (INN)', 'Sulfametoxydiazinum (INN-Latin)', 'Sulfametoxidiazina (INN-Spanish)', 'Sulfametoxidine', 'Sulfametorinum', 'Sulfamethoxydine', 'Solfametossidiazina [DCIT]', 'SR-01000721917', 'N1-(5-Methoxy-2-pyrimidinyl)sulfanilamide', '2-Sulfanilamido-5-methoxypyrimidin [German]', 'sulfamethoxydiazinum', 'Prestwick_1048', 'Sulla (TN)', 'Spectrum_001149', 'SULFAMETER [MI]', 'Prestwick0_000769', 'Prestwick1_000769', 'Prestwick2_000769', 'Prestwick3_000769', 'Spectrum2_001428', 'Spectrum3_001463', 'Spectrum4_000426', 'Spectrum5_000981', '2-Sulfa-5-methoxypyrimidine', 'Oprea1_482593', 'SCHEMBL79417', 'BSPBio_000818', 'BSPBio_002985', 'KBioGR_000752', 'KBioSS_001629', 'MLS000069640', 'BIDD:GT0693', 'DivK1c_000468', 'SPECTRUM1501155', 'SPBio_001536', 'SPBio_002757', 'Sulfamethoxydiazine / sulfamete', 'BPBio1_000900', 'CHEMBL1200359', 'SULFAMETER [ORANGE BOOK]', 'GPTONYMQFTZPKC-UHFFFAOYSA-', 'GTPL12641', 'HMS501H10', 'KBio1_000468', 'KBio2_001629', 'KBio2_004197', 'KBio2_006765', 'KBio3_002485', 'J01ED04', 'GPTONYMQFTZPKC-UHFFFAOYSA-N', 'NINDS_000468', 'HMS1570I20', 'HMS1921L15', 'HMS2092J03', 'HMS2097I20', 'HMS2233B12', 'HMS3374J11', 'HMS3655A11', 'HMS3714I20', 'Pharmakon1600-01501155', 'SULFAMETOXYDIAZINE [WHO-DD]', 'AMY38159', 'HY-B0213', 'Tox21_110478', 'CCG-38965', 'NSC757874', 's1618', 'AKOS015897255', 'Tox21_110478_1', 'DB06821', 'IDI1_000468', 'NCGC00016530-02', 'NCGC00016530-03', 'NCGC00016530-04', 'NCGC00016530-06', 'NCGC00016530-07', 'NCGC00094915-01', 'NCGC00094915-02', 'AC-19932', 'AC-32614', 'AS-13912', 'SMR000058215', 'SY101966', 'N1-(5-Methoxypyrimidin-2-yl)sulfanilamide', 'SBI-0051665.P002', 'AB00052227', 'FT-0632748', 'NS00010604', 'SW197118-3', 'D02517', 'EN300-118317', 'Sulfameter, VETRANAL(TM), analytical standard', 'AB00052227-11', 'AB00052227_12', 'AB00052227_13', 'A834976', 'SR-01000721917-2', 'SR-01000721917-3', 'W-104807', 'BRD-K87492696-001-05-8', 'BRD-K87492696-001-09-0', 'Q15410181', '4-azanyl-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide', 'Z1511483974', '4-amino-N-[5-(methyloxy)pyrimidin-2-yl]benzenesulfonamide', 'InChI=1/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)', 'sulfameter', 'Sulfameter', '651-06-9']	280.063011	-0.4634399999999994	positive	mcedrug	pluskal_fda_drugs_5005_B11_id
VRBKIVRKKCLPHA-UHFFFAOYSA-N	VRBKIVRKKCLPHA	CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1	CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1	nefazodone	['nefazodone', '83366-66-9', 'Nefazodona', 'Nefazodonum', 'Nefazodonum [Latin]', 'Nefazodona [Spanish]', 'Nefadar', 'UNII-59H4FCV1TF', '1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta2-1,2,4-triazolin-5-one', '59H4FCV1TF', 'Nefazodone (INN)', 'CHEBI:7494', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one', 'CHEMBL623', '1-(3-(4-(3-Chlorpheyl-1-piperazinylpropyl)-3-ethyl-4,5-dihydro-4-(2-phenoxyethyl)-1,2,4-triazol-5-on', 'DTXSID2023357', 'HSDB 8411', 'Nefazodonum (Latin)', 'NEFAZODONE [INN]', 'Nefazodone [INN:BAN]', '1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', '3H-1,2,4-Triazol-3-one, 2,4-dihydro-2-3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-5-ethyl-4-(2-phenoxyethyl)-', '3H-1,2,4-Triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-', '3H-1,2,4-TRIAZOL-3-ONE, 2-(3-(4-(3-CHLOROPHENYL)-1-PIPERAZINYL))PROPYL)-5-ETHYL-2,4-DIHYDRO-4-(2-PHENOXYETHYL)-', 'SMR000550487', 'NCGC00165846-02', 'SR-01000759312', '2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', 'NEFAZODONE [MI]', 'NEFAZODONE [VANDF]', 'NEFAZODONE [WHO-DD]', 'SCHEMBL35089', '2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one', 'MLS001165769', 'MLS001195657', 'BIDD:GT0789', 'DTXCID203357', 'GTPL7247', 'N06AX06', 'VITAMIND2,1ALPHA-HYDROXY-', 'HMS2090D17', 'HMS2231I17', 'HMS3264K04', 'HMS3372C02', 'Pharmakon1600-01502314', 'BCP30990', 'BDBM50069447', 'NSC760344', 'AKOS015907198', 'CCG-213026', 'DB01149', 'Dutonin pound>> Nefadar pound>> Serzone', 'NCGC00165846-01', 'NCGC00165846-03', '2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3(4H)-one', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-[2-(phenyloxy)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one', '3H-1,2,4-triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl))propyl-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-', 'HY-119209', 'CS-0076994', 'NS00002455', 'C07256', 'D08257', 'AB00640019-14', 'AB00640019_15', 'EN300-6733613', 'A840565', 'L001196', 'Q416632', 'SR-01000759312-5', 'BRD-K90789829-003-03-3', '1-(3-(4-(M-CHLOROPHENYL)-1-PIPERAZINYL)PROPYL)-3-ETHYL-4-(2-PHENOXYETHYL)-.DELTA.(SUP 2)-1,2,4-TRIAZOLIN-5-ONE', '1-(3-(4-(M-CHLOROPHENYL)-1-PIPERAZINYL)PROPYL)-3-ETHYL-4-(2-PHENOXYETHYL)-delta(SUP 2)-1,2,4-TRIAZOLIN-5-ONE', '2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one #', '2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one', 'Nefazodone (hydrochloride)', '82752-99-6', 'nefazodone', 'Nefazodone (hydrochloride)', '82752-99-6']	469.224453	3.5540600000000024	positive	mcedrug	pluskal_fda_drugs_5005_B11_id
LECZXZOBEZITCL-UHFFFAOYSA-N	LECZXZOBEZITCL	Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1	Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1	Revaprazan	['Revaprazan', '199463-33-7', 'Revaprazan [INN]', 'N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)pyrimidin-2-amine', 'YH-1885 FREE BASE', '199463-33-7 (free base)', 'SB-641257', '5P184180P5', 'N-(4-FLUOROPHENYL)-4,5-DIMETHYL-6-[(1S)-1-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL]PYRIMIDIN-2-AMINE', 'UNII-5P184180P5', 'REVAPRAZAN [MI]', 'SB 641257', 'REVAPRAZAN [MART.]', 'N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine', 'REVAPRAZAN [WHO-DD]', 'SCHEMBL2194461', 'CHEMBL1618279', 'GTPL12007', 'DTXSID10870216', 'CHEBI:135529', 'LECZXZOBEZITCL-UHFFFAOYSA-N', 'EX-A5099', 'AKOS040744651', 'NCGC00408843-01', '4-(3,4-dihydro-1-methyl-2(1h)-isoquinolinyl)-n-(4-fluorophenyl)-5,6-dimethyl-2-pyrimidinamine', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine', 'HY-121851', 'CS-0083547', 'NS00133763', 'Q16801000', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl- 1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydro-isoquinolin-2-yl) pyrimidine', '5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-pyrimidine', 'N-(4-Fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)-2-pyrimidinamine', 'N-(4-FLUOROPHENYL)-5,6-DIMETHYL-4-((1RS)-1-METHYL-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PYRIMIDIN-2-AMINE', 'N-(4-FLUOROPHENYL)-5,6-DIMETHYL-4-(1-METHYL-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PYRIMIDIN-2-AMINE, (+/-)-', 'Revaprazan (hydrochloride)', '178307-42-1', 'Revaprazan', 'Revaprazan (hydrochloride)', '178307-42-1']	362.190675	3.7391700000000014	positive	mcedrug	pluskal_fda_drugs_5005_B11_id
MPIPASJGOJYODL-UHFFFAOYSA-N	MPIPASJGOJYODL	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)cc1	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)cc1	Isoconazole	['Isoconazole', '27523-40-6', '1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole', 'Travogen', 'GRI7WFR424', 'MICONAZOLE 2,6-ISOMER', 'Isoconazol', 'DTXSID7045447', 'CHEBI:83667', 'R-15,454 [AS NITRATE SALT]', 'Isoconazolum', '1-(2,4-Dichloro-beta-((2,6-dichlorobenzyl)oxy)phenethyl)imidazole', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-', 'DTXCID5025447', '1-[2,4-dichloro-beta-[(2,6-dichlorobenzyl)oxy]phenethyl]imidazole', 'Isoconazol [INN-Spanish]', 'Isoconazolum [INN-Latin]', '1-(2-(2,4-Dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-1H-imidazole', '1-[2-(2,4-Dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole', '1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-', 'EINECS 248-508-3', 'UNII-GRI7WFR424', 'Isoconazole [USAN:INN:BAN]', 'R-15,454', '1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', '1-(2-((2,6-DICHLOROBENZYL)OXY)-2-(2,4-DICHLOROPHENYL)ETHYL)-1H-IMIDAZOLE', 'NCGC00016800-01', 'Prestwick_532', 'CAS-27523-40-6', 'ISOCONAZOLE [MI]', 'Prestwick0_000127', 'Prestwick1_000127', 'Prestwick2_000127', 'Prestwick3_000127', 'Isoconazole (USAN/INN)', 'ISOCONAZOLE [USAN]', '1-(2-(2,4-Dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)1H-imidazole', 'cid_3760', 'ISOCONAZOLE [MART.]', 'BSPBio_000174', 'ISOCONAZOLE [WHO-DD]', 'MLS002154207', 'SCHEMBL148288', 'R15454 FREE BASE', 'SPBio_002113', 'BPBio1_000192', 'CHEMBL1571863', 'R-15454 FREE BASE', 'BDBM31771', 'ISOCONAZOLE [EP IMPURITY]', 'HMS1568I16', 'HMS2095I16', 'HMS2231P05', 'HMS3374M05', 'HMS3712I16', 'ISOCONAZOLE [EP MONOGRAPH]', 'AMY32539', 'Tox21_110616', 'Imidazole, 1-(2,4-dichloro-beta-((2,6-dichlorobenzyl)oxy)phenethyl)-', 'AKOS015896434', 'Tox21_110616_1', 'CCG-220127', 'DB08943', 'NCGC00179642-01', 'NCGC00179642-02', 'NCGC00179642-03', 'NCGC00179642-04', 'NCGC00179642-05', 'SMR001233493', 'MICONAZOLE IMPURITY D [EP IMPURITY]', 'NS00006034', 'D04624', 'A819101', 'EN300-18563488', 'Q262210', 'SR-01000838847', 'MICONAZOLE NITRATE IMPURITY D [EP IMPURITY]', 'SR-01000838847-2', 'BRD-A93353767-001-03-5', '1-(2-(2,6-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[2,4-Dichloro-.beta.-[2,6-dichlorobenzyl)oxy]phenylethyl]imidazole', '1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole', '1-[2-(2, 4-dichlorophenyl)-2-[(2, 6-dichlorophenyl)methoxy]ethyl]imidazole', 'Isoconazole (nitrate)', '24168-96-5', 'Isoconazole', 'Isoconazole (nitrate)', '24168-96-5']	413.986024	6.345380000000004	positive	mcedrug	pluskal_fda_drugs_5005_B11_id
BYBLEWFAAKGYCD-UHFFFAOYSA-N	BYBLEWFAAKGYCD	Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	miconazole	['miconazole', '22916-47-8', 'Monistat', 'Monistat IV', 'Daktarin IV', 'Miconazol', 'Miconazolo', 'Miconazolum', 'Minostate', '1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole', 'MJR 1762', 'Miconazolum [INN-Latin]', 'Vusion', 'Monistat-Derm', 'Oravig', 'Florid(nitrate)', '1-(2-((2,4-Dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Miconazol [INN-Spanish]', 'NSC 170986', 'Brentan', 'R 18134', 'CCRIS 7924', '1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole', 'UNII-7NNO0D7S5M', 'EINECS 245-324-5', '7NNO0D7S5M', 'MFCD00216019', '1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-', 'BRN 0965511', 'DTXSID6023319', '1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-', 'CHEMBL91', 'Monistat (TN)', 'R18134 nitrate', 'Miconazole nitrate salt', 'DTXCID803319', 'Dactarin', 'CHEBI:82892', 'Miconazole [USP:INN:BAN:JAN]', '1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole', 'Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-', '22916-47-8 (free)', 'Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-', 'NSC170986', 'NSC-170986', 'MCZ', 'Miconazolo [DCIT]', 'NCGC00016770-01', 'Micozole', 'Zimycan', 'Miconazol (INN-Spanish)', 'Miconazolum (INN-Latin)', 'imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy) phenethyl)-', 'Femizol-M', 'Miconazole-7', 'MICONAZOLE (MART.)', 'MICONAZOLE [MART.]', 'Monazole 7', '1-[2-(2,4-dichlorophenyl)-2-{[(2,4-dichlorophenyl)methyl]oxy}ethyl]-1H-imidazole', '1H-imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-', 'MICONAZOLE (EP IMPURITY)', 'MICONAZOLE [EP IMPURITY]', 'C18H14Cl4N2O', 'MICONAZOLE (EP MONOGRAPH)', 'MICONAZOLE (USP IMPURITY)', 'MICONAZOLE [EP MONOGRAPH]', 'MICONAZOLE [USP IMPURITY]', 'Miconazole (USP:INN:BAN:JAN)', 'MICONAZOLE (USP MONOGRAPH)', 'MICONAZOLE [USP MONOGRAPH]', 'Aflorix(nitrate)', '1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '1-[2-[(2,4-Dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'Albistat(nitrate)', 'Andergin(nitrate)', 'Conofite(nitrate)', '(+/-)-1-(2,4-DICHLORO-B-((2,4-DICHLOROBENZYL)OXY)PHENETHYL)IMIDAZOLE', '(+/-)-Miconazole nitrate salt', '1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-1h-imidazole', 'imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)- (9CI)', 'Monista (nitrate)', '1H-IMIDAZOLE, 1-2-((2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL))METHOXY)ETHYL)-, (+/-)-', 'Micantin (nitrate)', '(+-)-Miconazole', 'Novo-Miconazole Vaginal Ovules', 'Gyno-Daktar(nitrate)', 'Lotrimin AF(nitrate)', 'Epi-Monistat(nitrate)', 'Monistat 7 Vaginal Suppositories', 'Zimybase', 'rac-miconazole', '1-(2,4-Dichloro-beta-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole', 'SR-01000000271', '1-(2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '(RS)-miconazole', '1-(2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl)-1H-imidazole', '1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole', 'Prestwick_335', 'Oravig (TN)', 'Miconazole (Monistat)', 'Spectrum_000965', 'MICONAZOLE [MI]', 'MICONAZOLE [INN]', 'MICONAZOLE [JAN]', 'Prestwick0_000067', 'Prestwick1_000067', 'Prestwick2_000067', 'Prestwick3_000067', 'Spectrum2_001048', 'Spectrum3_000507', 'Spectrum4_000061', 'Spectrum5_001297', 'MICONAZOLE [VANDF]', 'bmse000924', '(+-)-1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole', 'cid_4189', 'SCHEMBL2866', 'MICONAZOLE [WHO-DD]', 'Oprea1_091955', 'BSPBio_000253', 'BSPBio_002033', 'KBioGR_000581', 'KBioSS_001445', 'MLS002222203', 'DivK1c_000156', 'SPBio_000976', 'SPBio_002174', 'BPBio1_000279', 'CHEBI:6923', 'GTPL2449', 'Miconazole (JP17/USP/INN)', 'MICONAZOLE [ORANGE BOOK]', 'SCHEMBL13934598', 'BDBM31772', 'KBio1_000156', 'KBio2_001445', 'KBio2_004013', 'KBio2_006581', 'KBio3_001533', 'A01AB09', 'A07AC01', 'D01AC02', 'G01AF04', 'J02AB01', 'S02AA13', 'NINDS_000156', 'HMS1568M15', 'HMS2090B21', 'HMS2095M15', 'HMS2232B14', 'HMS3374J10', 'HMS3656E14', 'HMS3712M15', 'HY-B0454', 'Tox21_110601', 'DL-448', 's2536', '1-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)methoxy]-2-imidazolylethane', 'AKOS001574474', 'AKOS016842489', 'CCG-220067', 'DB01110', 'DS-1881', '1H-Imidazole, 1-2-((2,4-dichlorophenyl)-2-((2,4-dichlorophenyl))methoxy)ethyl)-, (+-)-', 'IDI1_000156', 'NCGC00018294-02', 'NCGC00018294-04', 'NCGC00018294-06', 'NCGC00018294-08', 'NCI60_001353', 'NCI60_001380', 'SMR001307249', 'SY107559', 'SBI-0051448.P003', 'CAS-22916-47-8', 'AB00053500', 'FT-0628942', 'NS00004552', 'SW196614-4', 'D00416', 'R18134', 'AB00053500-23', 'AB00053500-24', 'AB00053500-25', 'AB00053500_26', 'AB00053500_27', 'AB00053500_28', 'EN300-7370602', 'A878389', 'AE-641/01941016', 'Q410534', 'J-014898', 'SR-01000000271-5', 'BRD-A82396632-001-03-0', 'BRD-A82396632-008-02-7', '1-[2,4dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]imidazole', '1-[2,4-Dichloro-beta-([2,4-dichlorobenzyl]oxy)-phenethyl]imidazole', '1-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)-phenethyl]imidazole', '1-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]-imidazole', '1-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]imidazole', 'Imidazole,4-dichloro-.beta.-[(2,4-dichlorobenzyl)oxy]phenethyl]-', '1-[2,4-Dichloro-.beta.-[(2,4-dichlorobenzyl)oxy]phenethyl]imidazole', '1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole', '1H-Imidazole,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-', 'Imidazole, 1-(2,4-dichloro-.beta.-((2,4-dichlorobenzyl)oxy)phenethyl)-', '1-((2RS)-2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid', '1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)-methoxy]ethyl]-1H-imidazole', '1-[2-[(2,4-Dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole #', 'imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-', 'Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)- (9CI)', 'rac-1-(2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '75319-47-0', 'Monistat, Daktarin IV, Miconazolo, Miconazolum, Dactarin, Miconazol, Minostate, Brentan, Florid(nitrate)', 'miconazole', 'Miconazole', '22916-47-8']	413.986024	6.345380000000003	positive	mcedrug	pluskal_fda_drugs_5005_B12_id
MJJALKDDGIKVBE-UHFFFAOYSA-N	MJJALKDDGIKVBE	CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1	ebastine	"['ebastine', '90729-43-4', 'Kestine', 'Ebastel', 'Ebastin', 'Bactil', 'Kestin', 'LAS W-090', 'RP 64305', 'RP64305', 'LAS-W-090', '1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one', 'LAS-W 090;RP64305', '4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one', '4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-(tert-butyl)phenyl)butan-1-one', 'RP-64305', 'CHEMBL305660', 'TQD7Q784P1', 'DTXSID6046472', 'MFCD00865661', '1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-1-butanone', 'NCGC00164603-01', 'Evastel', '1-(4-(1,1-Dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-1-butanone', 'Ebastinum [Latin]', 'Ebastina [Spanish]', 'DTXCID4026472', 'Ebastina', 'Ebastinum', 'Estivan', 'Bastel', 'CAS-90729-43-4', 'UNII-TQD7Q784P1', 'Ebastine [USAN:INN:BAN]', '4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one', '4-[4-(Benzhydryloxy)piperidin-1-yl]-1-(4-tert-butylphenyl)butan-1-one', '4-Diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine', 'LAS-W 090', 'No-Sedat', 'Kestine (TN)', ""4'-tert-Butyl-4-(4-(diphenylmethoxy)piperidino)butyrophenone"", 'EBASTINE [USAN]', 'EBASTINE [INN]', 'EBASTINE [JAN]', 'EBASTINE [MI]', '4-(4-benzhydryloxy-1-piperidyl)-1-(4-tert-butylphenyl)butan-1-one', 'EBASTINE [MART.]', 'EBASTINE [WHO-DD]', 'SCHEMBL18467', 'EBASTINE [EP IMPURITY]', 'Ebastine (JP17/USAN/INN)', 'EBASTINE [EP MONOGRAPH]', 'BDBM22873', 'CHEBI:31528', 'MJJALKDDGIKVBE-UHFFFAOYSA-N', 'HMS3261I03', 'HMS3887C19', 'BCP08300', 'HY-B0674', 'Tox21_112225', 'Tox21_500361', 'Ebastine, >=98% (HPLC), solid', 's4262', 'AKOS005557491', 'Tox21_112225_1', 'CCG-221665', 'DB11742', 'KS-1349', 'LP00361', 'SDCCGSBI-0633701.P001', '1-Butanone, 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-', 'NCGC00164603-02', 'NCGC00164603-04', 'NCGC00164603-05', 'NCGC00164603-11', 'NCGC00261046-01', 'AC-15213', 'AC-30629', 'BE164400', 'E0925', 'FT-0630975', 'NS00002898', 'W-090', 'C77079', 'D01478', 'AB01325291-02', 'EN300-7370483', 'A843625', 'SR-01000883997', 'Q-201053', 'Q2327739', 'SR-01000883997-1', '4-diphenylmethoxy-1[3-(4-tert-butylbenzoyl)propyl]-piperidine', 'Ebastine, United States Pharmacopeia (USP) Reference Standard', 'ebastine', 'Ebastine', '90729-43-4']"	469.298079	6.998760000000008	positive	mcedrug	pluskal_fda_drugs_5005_B12_id
KWMLJOLKUYYJFJ-VFUOTHLCSA-N	KWMLJOLKUYYJFJ	O=C(O)C(O)C(O)C(O)C(O)C(O)CO	O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	Glucoheptonic acid	['Glucoheptonic acid', 'Gluceptate', '87-74-1', 'D-glycero-D-gulo-Heptonic acid', 'alpha-Glucoheptonic acid', '(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid', 'Gluceptate [INN]', 'B1F50160Z2', 'UNII-B1F50160Z2', 'calcium-gluceptate', 'EINECS 201-769-7', 'GLUCEPTATE [VANDF]', 'GLUCO-HEPTONIC ACID', 'SCHEMBL6406', 'GLUCEPTATE [WHO-DD]', 'GLUCOHEPTONIC ACID (D)', 'GLUCOHEPTONIC ACID [MI]', 'DTXSID3048077', 'CHEBI:67270', 'GLUCOHEPTONIC ACID [INCI]', 'KWMLJOLKUYYJFJ-VFUOTHLCSA-N', 'GLUCOHEPTONIC ACID, .ALPHA.-', 'AKOS016009919', 'PD062368', 'NS00002118', 'Q27135733', '17140-60-2', 'Calcium glucoheptonate', 'NSC 42196', 'D-glycero-D-gulo-Heptonic acid, calcium salt (2:1)', 'Calcium D-glycero-D-gulo-heptonate', '45E26F1TPT', 'calcium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate', 'calcium;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate', 'D-glycero-D-gulo-Heptonic acid, calcium salt', 'Calcium-alpha-D-glucoheptonate', 'EINECS 241-203-6', 'Calcium-bis(D-glycero-D-gulo-heptonat)', 'UNII-45E26F1TPT', 'Calcium alpha-D-glucoheptonate', 'Calcium D-glycero-D-gulo-heptonate (1:2)', 'NSC-42196', 'CALCIUMGLUCOHEPTONATE', 'SCHEMBL517448', 'DTXSID80889390', 'FATUQANACHZLRT-XBQZYUPDSA-L', 'Calcium a-D-heptagluconate hydrate', 'HY-B1476', 'AKOS024284356', 'Calcium alpha-D-heptagluconate hydrate', 'CS-0013174', 'GLUCOHEPTONIC ACID CALCIUM SALT [MI]', 'G12177', 'J-010722', 'Q27258835', 'calcium(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate', 'calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)', 'Glucoheptonic acid', 'NSC 42196', '17140-60-2']	226.068867	-4.132199999999999	negative	mcedrug	pluskal_fda_drugs_5005_B12_id
WHXMKTBCFHIYNQ-SECBINFHSA-N	WHXMKTBCFHIYNQ	CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1	C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1	LEVOSIMENDAN	['LEVOSIMENDAN', '141505-33-1', 'Simdax', '(R)-Simendan', '(-)-OR-1259', 'OR-1259', 'Simendan, (r)-', 'CHEBI:50567', 'OR1259', 'NSC-759644', '2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile', 'Levosimedan', 'DTXSID9046445', 'C6T4514L4E', '(R)-((4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono) propanedintrile', '(R)-N-(4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyl dicyanide', 'Levosimendan [INN]', 'Mesoxalonitrile (p-((R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-pyridazinyl)phenyl)hydrazone', 'DTXCID7026445', 'levosimendanum', '(R)-(4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyl dicyanide', 'Simsndan;OR-1259', '1-cyano-N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}methanecarbohydrazonoyl cyanide', 'SMR002529692', 'Simdax (TN)', 'CAS-141505-33-1', 'Levosimendan (USAN/INN)', 'Levosimendan [USAN:INN]', 'UNII-C6T4514L4E', 'Levosimendan- Bio-X', 'OR 1259', 'LEVOSIMENDAN [MI]', 'LEVOSIMENDAN [USAN]', '((4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrile', 'Mesoxalonitrile (-)-(p((R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazone', 'SCHEMBL83243', 'LEVOSIMENDAN [MART.]', 'MLS003899227', 'MLS006010741', 'LEVOSIMENDAN [WHO-DD]', 'CHEMBL2051955', 'Levosimendan, >=98% (HPLC)', 'WHXMKTBCFHIYNQ-SECBINFHSA-N', 'HMS3264G03', 'HMS3884N17', 'KUC109648N', 'Pharmakon1600-01502356', 'BCP07048', 'Tox21_112191', 'Tox21_113768', 'BDBM50469700', 'MFCD00867135', 'NSC759644', 's2446', 'AKOS015895214', 'Tox21_112191_1', 'AC-1752', 'AM84381', 'CCG-213048', 'DB00922', 'DS-8918', 'NSC 759644', '({4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)propanedintrile', '2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile', 'KSC-210-010', 'NCGC00253641-01', 'NCGC00263564-01', 'NCGC00263564-02', 'BM164625', 'HY-14286', 'L0320', 'SW219172-1', 'D04720', 'N12889', 'AB01562970_01', 'AB01562970_02', 'A807767', 'EN300-18567987', 'Q162541', 'SR-01000931342', 'SR-01000931342-2', '1-beta-D-Ribofuranose-1H-1,2,4-triazole-3-methylcarbonate', '(R)-N-(4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyldicyanide', '2-(2-(4-((4R)-1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZINYLIDENE)PROPANEDINITRILE', 'Mesoxalonitrile (-)-(p((R)-1,4,5,6-tetrahydro-4-methyl-6- oxo-3-pyridazinyl)phenyl)hydrazone', 'PROPANEDINITRILE, ((4-(1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZONO)-, (R)-', 'PROPANEDINITRILE, 2-(2-(4-((4R)-1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZINYLIDENE)-', 'LEVOSIMENDAN', 'Levosimendan', '141505-33-1']	280.107259	0.9264399999999998	negative	mcedrug	pluskal_fda_drugs_5005_B12_id
GFFGJBXGBJISGV-UHFFFAOYSA-N	GFFGJBXGBJISGV	Nc1c2[nH]cnc2ncn1	Nc1c2[nH]cnc2ncn1	adenine	['adenine', '73-24-5', '6-Aminopurine', '1H-Purin-6-amine', '9H-Purin-6-amine', '7H-Purin-6-amine', 'Vitamin B4', 'Adenin', 'Adeninimine', 'Leuco-4', '6-Amino-1H-purine', '6-Amino-3H-purine', '6-Amino-7H-purine', '6-Amino-9H-purine', '1,6-Dihydro-6-iminopurine', '3,6-Dihydro-6-iminopurine', 'Purine, 6-amino-', 'USAF CB-18', '1H-Purine, 6-amino', 'Adenine [JAN]', 'ADE', '9H-Purine, 1,6-dihydro-6-imino-', '3H-Purin-6(7H)-imine', 'NSC 14666', 'CCRIS 2556', 'CHEBI:16708', '1H-Purine-6-amine', 'AI3-50679', 'NSC-14666', 'EINECS 200-796-1', 'MFCD00041790', '7H-Purin-6-amine (9CI)', 'UNII-JAC85A2161', '9H-Purine-6-amine', '9H-purin-6-ylamine', '134434-48-3', '66224-66-6', '71660-29-2', 'DTXSID6022557', 'Adenine [USP:JAN]', 'JAC85A2161', '1H-Purine, 6-amino-', '6H-Purin-6-imine, 3,9-dihydro-, (Z)- (9CI)', 'CHEMBL226345', 'DTXCID502557', '134434-49-4', '134454-76-5', '6,7-dihydro-3H-purin-6-imine', 'NSC14666', '6H-Purin-6-imine, 1,7-dihydro-, (Z)- (9CI)', '6H-Purin-6-imine, 1,9-dihydro-, (E)- (9CI)', '6H-Purin-6-imine, 3,7-dihydro-, (Z)- (9CI)', '(Z)-3,9-Dihydro-6H-purin-6-imine', '134461-75-9', 'Adenine (USP:JAN)', 'NCGC00094856-01', 'Pedatisectine B', 'ADENINE (MART.)', 'ADENINE [MART.]', 'ADENINE (USP-RS)', 'ADENINE [USP-RS]', 'Adenine; 7H-purin-6-amine', 'Vitamin B 4', 'ADENINE (EP MONOGRAPH)', 'ADENINE (USP IMPURITY)', 'ADENINE [EP MONOGRAPH]', 'ADENINE [USP IMPURITY]', '4, Vitamin B', 'B 4, Vitamin', 'ADENINE (USP MONOGRAPH)', 'ADENINE [USP MONOGRAPH]', 'Adenine, United States Pharmacopeia (USP) Reference Standard', 'adenine-ring', 'CAS-73-24-5', 'Leucon (TN)', 'Adenine (8CI)', 'Adenine (JAN/USP)', 'SR-05000001754', '6-Aminopurine (Adenine)', '1H-purin-6(9H)-imine', '1H-Purin-6-amine (9CI)', '3H-Purin-6-amine (9CI)', '3h-adenine', '6-amino purine', '6-amino-Purine', 'purin-6-amine', '1jys', '1nli', '1wei', '2pqj', '3kpv', '[3H]adenine', 'Adenine, 1', 'Adenine,(S)', 'Adenine1546', '7H-purin-6-ylamine', '71660-30-5', '(S)-Norfluoxetine-d5', '9H-Purin-6-yl-amin', 'Spectrum_001106', '2p8n', 'starbld0001134', '9H-Purin-6-yl-amine', 'ADENINE [VANDF]', 'SpecPlus_000535', 'ADENINE [INCI]', 'Adenine, >=99%', '9H-Purin-6-amine #', 'ADENINE [MI]', 'Spectrum2_000583', 'Spectrum3_000616', 'Spectrum4_001891', 'Spectrum5_000542', 'ADENINE [WHO-DD]', '6-Aminopurine;Vitamin B4', 'bmse000060', 'bmse000861', 'bmse000995', 'Epitope ID:140097', 'Adenine, cell culture grade', 'SCHEMBL8110', 'Oprea1_057274', 'US9138393, Adenine', 'US9144538, Adenine', 'BSPBio_002152', 'KBioGR_002447', 'KBioGR_002562', 'KBioSS_001586', 'KBioSS_002571', 'MLS001066342', 'DivK1c_006631', 'SPECTRUM1500807', 'SPBio_000426', 'GTPL4788', '9H-Purine,6-dihydro-6-imino-', 'BDBM33218', 'KBio1_001575', 'KBio2_001586', 'KBio2_002562', 'KBio2_004154', 'KBio2_005130', 'KBio2_006722', 'KBio2_007698', 'KBio3_001652', 'KBio3_003040', '1,9-Dihydro-6H-purin-6-imine', 'Adenine 100 microg/mL in Water', 'cMAP_000085', '7H-Purin-6-amine, min. 95%', 'BCPP000433', 'BDBM181146', 'HMS1921I14', 'HMS2092K20', 'HMS2269I04', 'Pharmakon1600-01500807', 'BCP02865', 'HY-B0152', 'VCA70030', 'Tox21_111348', 'Tox21_302108', 'BDBM50582699', 'CCG-38506', 'NSC757793', 's1981', 'WLN: T56 BM DN FN HNJ IZ', 'AKOS000118903', 'AKOS005171607', 'Tox21_111348_1', 'AC-2028', 'AM83908', 'BCP9000233', 'CS-1984', 'DB00173', 'NSC-757793', 'SDCCGMLS-0066584.P001', 'NCGC00094856-02', 'NCGC00094856-03', 'NCGC00094856-05', 'NCGC00255120-01', 'AS-11841', 'BL008313', 'NCI60_000998', 'SMR000471871', 'ADENOSINE IMPURITY A [EP IMPURITY]', 'SBI-0052324.P002', 'Adenine, Vetec(TM) reagent grade, >=99%', 'A0149', 'NS00010868', 'EN300-21472', 'Adenine, suitable for cell culture, BioReagent', 'C00147', 'D00034', 'P50008', 'Q15277', 'Z-1043', 'AB00052833-18', 'AB00052833-19', 'AB00052833_20', 'AB00052833_22', 'AB00052833_23', 'AB00052833_24', 'A935233', 'Q-200595', 'SR-05000001754-1', 'SR-05000001754-2', 'W-106856', 'Adenine, BioReagent, plant cell culture tested, >=99%', 'Adenine, European Pharmacopoeia (EP) Reference Standard', 'F0001-1848', 'Z104498572', '6379C0E0-C1BB-4087-96C5-1DE281B8EA4C', 'Adenine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10', 'adenine', 'Adenine', '73-24-5']	135.054495	-0.8739300000000005	both	mcedrug	pluskal_fda_drugs_5005_B12_id
QGJUIPDUBHWZPV-SGTAVMJGSA-N	QGJUIPDUBHWZPV	N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2	N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2	Saxagliptin	['Saxagliptin', 'Onglyza', '361442-04-8', 'BMS-477118', 'Saxagliptin [INN]', 'BMS 477118', 'OPC-262', 'Saxagliptin anhydrous', '8I7IO46IVQ', 'CHEMBL385517', 'DTXSID7048580', 'CHEBI:71272', '(1S,3S,5S)-2-((2S)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile', '(1S,3S,5S)-2-((2S)-Amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl)-2-azabicyclo(3.1.0)hexane-3-carbonitrile', '(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile', '(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile', '1073057-20-1', 'UNII-8I7IO46IVQ', 'Saxagliptine', 'HSDB 8199', 'OPC 262', 'NCGC00242597-01', 'SAXAGLIPTIN [MI]', 'Saxagliptin (USAN/INN)', 'SCHEMBL17168', 'SAXAGLIPTIN [WHO-DD]', 'MLS006011223', 'GTPL6316', 'DTXCID3028506', 'SCHEMBL20243458', 'BDBM11542', 'QGJUIPDUBHWZPV-SGTAVMJGSA-N', 'HMS3264P11', 'Pharmakon1600-01502500', 'Tox21_112908', 'BDBM50225074', 'NSC760407', 's1540', 'Saxagliptin (BMS-477118,Onglyza)', 'AKOS015896547', 'AC-6008', 'CCG-213084', 'CCG-267647', 'CS-0650', 'DB06335', 'EX-7795', 'NCGC00242597-02', 'NCGC00242597-10', '2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1S,3S,5S)-', 'HY-10285', 'SMR004702984', 'AM20090693', 'CAS-361442-04-8', 'D08996', 'EN300-761487', 'AB01562984_01', 'AB01562984_02', 'Q3121121', 'BRD-A81513827-001-03-6', 'Z2235802036', '(S)-3-Hydroxyadamantylglycine-L-cis-4,5-methanoprolinenitrile TFA salt', '(1S,6S)-2-(2-adamantan-1-yl-2-amino-acetyl)-2-aza-bicyclo[3.1.0]hexane-3-carbonitrile', '(1S,3S,5S)-2-((2S)-AMINO(3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)ACETYL)-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE', '(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid', '(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-1-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile', '(1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1-yl)-acetyl]-2-aza-bicyclo[3.1.0]hexane-3-carbonitrile', '2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-AMINO(3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)ACETYL), (1S,3S,5S)-', '2-Azabicyclo(3.1.0)hexane-3-carbonitrile, 2-((2S)-amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl) , (1S,3S,5S)-', '2-Azabicyclo[3.1.0]hexane-3-carbonitrile,2-[(2S)-amino(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1S,3S,5S)-', 'Saxagliptin', 'Saxagliptin', '361442-04-8']	315.194677	1.157979999999999	positive	mcedrug	pluskal_fda_drugs_5005_B12_id
FBOUYBDGKBSUES-VXKWHMMOSA-N	FBOUYBDGKBSUES	O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1	O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1	Solifenacin	['Solifenacin', '242478-37-1', 'Soliten', '(+)-Solifenacin', 'UNII-A8910SQJ1U', 'Solifenacin (INN)', 'A8910SQJ1U', 'YM-905', 'NSC-759144', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'DTXSID3048289', 'YM 905', 'NSC 759144', 'SOLIFENACIN [INN]', '(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate', 'Solifenacin [INN:BAN]', '(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate', 'CHEMBL1200803', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,1-azabicyclo(2.2.2)oct-3-yl ester, (R-(R*,S*))-', 'YM905 (free base)', 'NCGC00168778-01', 'solifenacine', 'solifenacinum', 'Solifenacina', '((8r)-1-azabicyclo(2.2.2)octan-8-yl) (1s)-1-phenyl-3,4-dihydro-1h-isoQUINOLINE-2-carboxylate', '[(8R)-1-azabicyclo[2.2.2]octan-8-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'solifenacin-succinate', 'SOLIFENACIN [MI]', 'SOLIFENACIN [VANDF]', 'CHEMBL1734', 'SOLIFENACIN [WHO-DD]', 'SCHEMBL188493', 'GTPL7483', 'SCHEMBL9971260', 'DTXCID8028264', 'G04BD08', 'CHEBI:135530', 'FBOUYBDGKBSUES-VXKWHMMOSA-N', 'HMS3886O15', 'HY-A0034', 'BDBM50344284', 'BDBM50370682', 's5238', 'AKOS015896445', 'CCG-268199', 'CS-8096', 'DB01591', 'NCGC00168778-06', 'NS00098872', 'D08522', 'D95831', 'AB01565949_02', 'EN300-20176688', 'EN300-20343692', '(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate', '[(3r)-1-azabicyclo[2.2.2]octan-3-yl](1s)-1-phenyl-3,4-dihydro-1hisoquinoline-2-carboxylate', '1172613-99-8', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,(3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-', 'Solifenacin (Succinate)', '242478-38-2', 'Solifenacin', 'Solifenacin (Succinate)', '242478-38-2']	362.199428	3.700770000000003	positive	mcedrug	pluskal_fda_drugs_5005_B12_id
GKDRMWXFWHEQQT-UHFFFAOYSA-N	GKDRMWXFWHEQQT	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	Fostamatinib	['Fostamatinib', '901119-35-5', 'R788', 'Fostamatinib (R788)', 'Tavlesse', 'R788 compound', 'Tavalisse', 'R-935788 Free acid', 'Fostamatinib(R788)', 'R-788 Free acid', 'R935788 FREE ACID', 'R788 FREE ACID', 'R 788', 'R-788', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'UNII-SQ8A3S5101', 'R 788 compound', 'Fostamatinib [USAN]', 'SQ8A3S5101', 'R7935788', 'Fostamatinib (USAN)', '2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-', '(6-((5-FLUORO-2-((3,4,5-TRIMETHOXYPHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-PYRIDO(3,2-B)(1,4)OXAZIN-4-YL)METHYL DIHYDROGEN PHOSPHATE', '[6-({5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}amino)-2,2-Dimethyl-3-Oxo-2,3-Dihydro-4h-Pyrido[3,2-B][1,4]oxazin-4-Yl]methyl Dihydrogen Phosphate', 'Fostamatinib [USAN:INN]', 'fostamatinibum', 'R-935788', '2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-', 'R788 (Fostamatinib)', 'FOSTAMATINIB [MI]', 'FOSTAMATINIB [INN]', 'FOSTAMATINIB [WHO-DD]', 'GTPL7796', 'SCHEMBL1201371', 'CHEMBL2103830', 'EX-A108', 'GKDRMWXFWHEQQT-UHFFFAOYSA-N', 'BCPP000226', 'DTXSID401009170', 'HMS3651H09', 'BCP01871', 'BDBM50431381', 'HY-13038A', 'MFCD16628163', 'NSC800102', 's2625', 'AKOS025404920', 'AM81257', 'BCP9000704', 'CCG-270128', 'DB12010', 'NSC-800102', 'PB25570', 'NCGC00346622-01', 'NCGC00346622-02', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxo-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'AC-30126', 'AS-56399', 'FT-0699180', 'NS00072506', 'SW219234-1', 'D09347', 'A857764', 'EN300-20332957', 'J-517972', 'Q5473550', 'Z2235801948', 'R788;R7935788;R 788;R 7935788;R-788;R-7935788', '(6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl dihydrogen phosphate', '(6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-3-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)methyl dihydrogen phosphate', '[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[2,3-e][1,4]oxazin-4-yl]methyl dihydrogen phosphate', '{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxy}phosphonic acid', '2RC', '6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-2h-pyrido(3,2-b)-1,4-oxazi n-3(4h)-one', '6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'R 788; 6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'Fostamatinib disodium', 'R788 SODIUM', 'R935788 SODIUM', 'R935788', 'BDBM50400034', 'NSC772992', 'NSC-772992', 'NCGC00386373-01', 'NCGC00386373-08', '1025687-58-4', 'Fostamatinib', 'Fostamatinib Disodium', '1025687-58-4']	580.148291	-0.6581899999999985	both	mcedrug	pluskal_fda_drugs_5005_B12_id
GKDRMWXFWHEQQT-UHFFFAOYSA-N	GKDRMWXFWHEQQT	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	Fostamatinib	['Fostamatinib', '901119-35-5', 'R788', 'Fostamatinib (R788)', 'Tavlesse', 'R788 compound', 'Tavalisse', 'R-935788 Free acid', 'Fostamatinib(R788)', 'R-788 Free acid', 'R935788 FREE ACID', 'R788 FREE ACID', 'R 788', 'R-788', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'UNII-SQ8A3S5101', 'R 788 compound', 'Fostamatinib [USAN]', 'SQ8A3S5101', 'R7935788', 'Fostamatinib (USAN)', '2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-', '(6-((5-FLUORO-2-((3,4,5-TRIMETHOXYPHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-PYRIDO(3,2-B)(1,4)OXAZIN-4-YL)METHYL DIHYDROGEN PHOSPHATE', '[6-({5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}amino)-2,2-Dimethyl-3-Oxo-2,3-Dihydro-4h-Pyrido[3,2-B][1,4]oxazin-4-Yl]methyl Dihydrogen Phosphate', 'Fostamatinib [USAN:INN]', 'fostamatinibum', 'R-935788', '2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-', 'R788 (Fostamatinib)', 'FOSTAMATINIB [MI]', 'FOSTAMATINIB [INN]', 'FOSTAMATINIB [WHO-DD]', 'GTPL7796', 'SCHEMBL1201371', 'CHEMBL2103830', 'EX-A108', 'GKDRMWXFWHEQQT-UHFFFAOYSA-N', 'BCPP000226', 'DTXSID401009170', 'HMS3651H09', 'BCP01871', 'BDBM50431381', 'HY-13038A', 'MFCD16628163', 'NSC800102', 's2625', 'AKOS025404920', 'AM81257', 'BCP9000704', 'CCG-270128', 'DB12010', 'NSC-800102', 'PB25570', 'NCGC00346622-01', 'NCGC00346622-02', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxo-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'AC-30126', 'AS-56399', 'FT-0699180', 'NS00072506', 'SW219234-1', 'D09347', 'A857764', 'EN300-20332957', 'J-517972', 'Q5473550', 'Z2235801948', 'R788;R7935788;R 788;R 7935788;R-788;R-7935788', '(6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl dihydrogen phosphate', '(6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-3-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)methyl dihydrogen phosphate', '[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[2,3-e][1,4]oxazin-4-yl]methyl dihydrogen phosphate', '{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxy}phosphonic acid', '2RC', '6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-2h-pyrido(3,2-b)-1,4-oxazi n-3(4h)-one', '6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'R 788; 6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'Fostamatinib (disodium hexahydrate)', '914295-16-2', 'Fostamatinib', 'Fostamatinib (disodium hexahydrate)', '914295-16-2']	580.148291	-0.6581899999999985	both	mcedrug	pluskal_fda_drugs_5005_B13_id
GFFGJBXGBJISGV-UHFFFAOYSA-N	GFFGJBXGBJISGV	Nc1c2[nH]cnc2ncn1	Nc1c2[nH]cnc2ncn1	adenine	['adenine', '73-24-5', '6-Aminopurine', '1H-Purin-6-amine', '9H-Purin-6-amine', '7H-Purin-6-amine', 'Vitamin B4', 'Adenin', 'Adeninimine', 'Leuco-4', '6-Amino-1H-purine', '6-Amino-3H-purine', '6-Amino-7H-purine', '6-Amino-9H-purine', '1,6-Dihydro-6-iminopurine', '3,6-Dihydro-6-iminopurine', 'Purine, 6-amino-', 'USAF CB-18', '1H-Purine, 6-amino', 'Adenine [JAN]', 'ADE', '9H-Purine, 1,6-dihydro-6-imino-', '3H-Purin-6(7H)-imine', 'NSC 14666', 'CCRIS 2556', 'CHEBI:16708', '1H-Purine-6-amine', 'AI3-50679', 'NSC-14666', 'EINECS 200-796-1', 'MFCD00041790', '7H-Purin-6-amine (9CI)', 'UNII-JAC85A2161', '9H-Purine-6-amine', '9H-purin-6-ylamine', '134434-48-3', '66224-66-6', '71660-29-2', 'DTXSID6022557', 'Adenine [USP:JAN]', 'JAC85A2161', '1H-Purine, 6-amino-', '6H-Purin-6-imine, 3,9-dihydro-, (Z)- (9CI)', 'CHEMBL226345', 'DTXCID502557', '134434-49-4', '134454-76-5', '6,7-dihydro-3H-purin-6-imine', 'NSC14666', '6H-Purin-6-imine, 1,7-dihydro-, (Z)- (9CI)', '6H-Purin-6-imine, 1,9-dihydro-, (E)- (9CI)', '6H-Purin-6-imine, 3,7-dihydro-, (Z)- (9CI)', '(Z)-3,9-Dihydro-6H-purin-6-imine', '134461-75-9', 'Adenine (USP:JAN)', 'NCGC00094856-01', 'Pedatisectine B', 'ADENINE (MART.)', 'ADENINE [MART.]', 'ADENINE (USP-RS)', 'ADENINE [USP-RS]', 'Adenine; 7H-purin-6-amine', 'Vitamin B 4', 'ADENINE (EP MONOGRAPH)', 'ADENINE (USP IMPURITY)', 'ADENINE [EP MONOGRAPH]', 'ADENINE [USP IMPURITY]', '4, Vitamin B', 'B 4, Vitamin', 'ADENINE (USP MONOGRAPH)', 'ADENINE [USP MONOGRAPH]', 'Adenine, United States Pharmacopeia (USP) Reference Standard', 'adenine-ring', 'CAS-73-24-5', 'Leucon (TN)', 'Adenine (8CI)', 'Adenine (JAN/USP)', 'SR-05000001754', '6-Aminopurine (Adenine)', '1H-purin-6(9H)-imine', '1H-Purin-6-amine (9CI)', '3H-Purin-6-amine (9CI)', '3h-adenine', '6-amino purine', '6-amino-Purine', 'purin-6-amine', '1jys', '1nli', '1wei', '2pqj', '3kpv', '[3H]adenine', 'Adenine, 1', 'Adenine,(S)', 'Adenine1546', '7H-purin-6-ylamine', '71660-30-5', '(S)-Norfluoxetine-d5', '9H-Purin-6-yl-amin', 'Spectrum_001106', '2p8n', 'starbld0001134', '9H-Purin-6-yl-amine', 'ADENINE [VANDF]', 'SpecPlus_000535', 'ADENINE [INCI]', 'Adenine, >=99%', '9H-Purin-6-amine #', 'ADENINE [MI]', 'Spectrum2_000583', 'Spectrum3_000616', 'Spectrum4_001891', 'Spectrum5_000542', 'ADENINE [WHO-DD]', '6-Aminopurine;Vitamin B4', 'bmse000060', 'bmse000861', 'bmse000995', 'Epitope ID:140097', 'Adenine, cell culture grade', 'SCHEMBL8110', 'Oprea1_057274', 'US9138393, Adenine', 'US9144538, Adenine', 'BSPBio_002152', 'KBioGR_002447', 'KBioGR_002562', 'KBioSS_001586', 'KBioSS_002571', 'MLS001066342', 'DivK1c_006631', 'SPECTRUM1500807', 'SPBio_000426', 'GTPL4788', '9H-Purine,6-dihydro-6-imino-', 'BDBM33218', 'KBio1_001575', 'KBio2_001586', 'KBio2_002562', 'KBio2_004154', 'KBio2_005130', 'KBio2_006722', 'KBio2_007698', 'KBio3_001652', 'KBio3_003040', '1,9-Dihydro-6H-purin-6-imine', 'Adenine 100 microg/mL in Water', 'cMAP_000085', '7H-Purin-6-amine, min. 95%', 'BCPP000433', 'BDBM181146', 'HMS1921I14', 'HMS2092K20', 'HMS2269I04', 'Pharmakon1600-01500807', 'BCP02865', 'HY-B0152', 'VCA70030', 'Tox21_111348', 'Tox21_302108', 'BDBM50582699', 'CCG-38506', 'NSC757793', 's1981', 'WLN: T56 BM DN FN HNJ IZ', 'AKOS000118903', 'AKOS005171607', 'Tox21_111348_1', 'AC-2028', 'AM83908', 'BCP9000233', 'CS-1984', 'DB00173', 'NSC-757793', 'SDCCGMLS-0066584.P001', 'NCGC00094856-02', 'NCGC00094856-03', 'NCGC00094856-05', 'NCGC00255120-01', 'AS-11841', 'BL008313', 'NCI60_000998', 'SMR000471871', 'ADENOSINE IMPURITY A [EP IMPURITY]', 'SBI-0052324.P002', 'Adenine, Vetec(TM) reagent grade, >=99%', 'A0149', 'NS00010868', 'EN300-21472', 'Adenine, suitable for cell culture, BioReagent', 'C00147', 'D00034', 'P50008', 'Q15277', 'Z-1043', 'AB00052833-18', 'AB00052833-19', 'AB00052833_20', 'AB00052833_22', 'AB00052833_23', 'AB00052833_24', 'A935233', 'Q-200595', 'SR-05000001754-1', 'SR-05000001754-2', 'W-106856', 'Adenine, BioReagent, plant cell culture tested, >=99%', 'Adenine, European Pharmacopoeia (EP) Reference Standard', 'F0001-1848', 'Z104498572', '6379C0E0-C1BB-4087-96C5-1DE281B8EA4C', 'Adenine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10', 'Adenine (hemisulfate)', '321-30-2', 'adenine', 'Adenine (hemisulfate)', '321-30-2']	135.054495	-0.8739300000000005	both	mcedrug	pluskal_fda_drugs_5005_B13_id
JYGXADMDTFJGBT-VWUMJDOOSA-N	JYGXADMDTFJGBT	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	hydrocortisone	"['hydrocortisone', 'Cortisol', '50-23-7', 'Acticort', 'Cetacort', 'Cortef', 'Hydrasson', 'Hydrocortisyl', 'Hydrocortone', 'Cobadex', 'Hytone', 'Cortenema', 'Cortril', 'Dermacort', 'Proctocort', 'Hycort', 'Signef', '17-Hydroxycorticosterone', 'Optef', ""Kendall's compound F"", 'Cort-Dome', 'Cortanal', 'Corticreme', 'Cortifan', 'Cortiment', 'Cortispray', 'Cortonema', 'Dermolate', 'Efcorbin', 'Efcortelan', 'Eldecort', 'Ficortril', 'Genacort', 'Hycortol', 'Hycortole', 'Penecort', 'Permicort', 'Tarcortin', 'Traumaide', 'Alacort', 'Cleiton', 'Epicort', 'Dihydrocostisone', 'Hytone lotion', 'Hidro-Colisona', 'Hydro-Adreson', 'Scheroson F', 'Incortin-H', ""Reichstein's substance M"", 'Ala-Scalp', 'Domolene-HC', 'Epiderm H', 'Esiderm H', 'Otosone-F', 'Polcort H', 'Aeroseb-HC', 'Cortolotion', 'Cortoxide', 'Cremesone', 'Eldercort', 'Heb-Cort', 'Maintasone', 'Nutracort', 'Delacort', 'Dioderm', 'Mildison', 'Rectoid', 'Synacort', 'Anflam', 'Hydrocorticosterone', 'Hydroxycortisone', 'H-Cort', 'Hydro-Colisona', 'Cortisol alcohol', 'Incortin-hydrogen', 'Ala-Cort', 'Barseb HC', 'Dermocortal', 'Flexicort', 'Texacort', 'Timocort', 'Evacort', 'Komed HC', 'Hydrocortisone base', 'Lacticare-HC', 'Texacort lotion 25', 'Hydrocortisone alcohol', 'Algicirtis', 'Aquacort', 'Colocort', 'Cortesal', 'Cortisolonum', 'Hidalone', 'Hytisone', 'Kyypakkaus', 'Lactisona', 'Lubricort', 'Meusicort', 'Milliderm', 'Sanatison', 'Schericur', 'Sigmacort', 'Stiefcorcil', 'Amberin', 'Cutisol', 'Dermil', 'Glycort', 'Uniderm', 'Foille Insetti', 'Gyno-Cortisone', 'Balneol-hc', 'Transderma H', 'Basan-Corti', 'Clear aid', 'Cremicort-H', 'Dome-cort', 'Stie-cort', 'Beta-hc', 'Neosporin-H Ear', 'Remederm HC', 'Aquanil HC', 'Cortisporin Otico', 'Derm-Aid', 'Heb Cort', 'Nogenic HC', 'Scalpicin Capilar', 'Systral Hydrocort', 'Prevex HC', 'Cortisporin', 'Efcortelin', 'Fiocortril', 'Hidrocortisona', 'Hydrocortisone free alcohol', 'Hydrocortisonum', 'Proctofoam', 'Hydracort', 'Medicort', 'Otocort', 'Zenoxone', 'Drotic', 'Vytone', '11beta-Hydroxycortisone', 'Nystaform-HC', 'Aeroseb HC', 'CaldeCORT Spray', 'Anusol HC', 'Pediotic Suspension', 'Idrocortisone', '17alpha-Hydroxycorticosterone', 'Alphaderm', 'Hydrocortal', 'Hydroskin', 'Otalgine', 'Otobiotic', 'Plenadren', 'Protocort', 'Hysone', 'Racet', 'Hydrocortisone (Cortisol)', 'Ef corlin', '11beta-Hydrocortisone', 'Compound F', 'Lacticare HC', 'Compound F (kendall)', '11-beta-Hydrocortisone', '11-beta-Hydroxycortisone', 'VoSol HC', 'Chronocort', 'Preparation H Hydrocortisone Cream', 'Neo-Cort-Dome', '11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione', 'Otic-Neo-Cort-Dome', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione', 'NSC 10483', 'HC', '[3H]cortisol', '11beta,17alpha,21-Trihydroxypregn-4-ene-3,20-dione', 'NSC-10483', 'Prestwick_265', '4-Pregnene-11beta,17alpha,21-triol-3,20-dione', 'CHEBI:17650', '(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione', 'NSC10483', '11.beta.-Hydrocortisone', 'Dermaspray', 'Hydrocortisone (Standard)', 'MFCD00011654', 'WI4X0X7BPJ', '11beta,17,21-Trihydroxyprogesterone', '11.beta.-Hydroxycortisone', 'Ophthocort', 'Terra-cortril', 'MLS000069609', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one', '17.alpha.-Hydroxycorticosterone', 'DTXSID7020714', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11.beta.)-', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11beta)-', '4-Pregnen-11beta,17alpha,21-triol-3,20-dione', 'Idrocortisone [DCIT]', 'Genacort (lotion)', 'Anucort', 'Prepcort', 'SMR000059022', 'Hydrocortisonum [INN-Latin]', 'Proctozone HC', 'Scalp-Cort', 'Hidrocortisona [INN-Spanish]', 'Rectasol-HC', 'Hydro-RX', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'DTXCID10714', 'HC (HYDROCORTISONE)', '11.beta.,17,21-Trihydroxypregn-4-ene-3,20-dione', 'Corhydron', '(11alpha,14beta)-11,17,21-Trihydroxypregn-4-Ene-3,20-Dione', 'DuoCort', 'HYDROCORTISONE IN ABSORBASE', 'Proctosol-HC', 'HC #1', 'HC #4', 'Acticort (TN)', 'Colocort (TN)', 'SMR000653523', 'Cortef (TN)', 'Hytone (TN)', 'CCRIS 5854', 'component of Otalgine', 'Anusol HC (TN)', 'component of Lubricort', 'COR-OTICIN', 'HSDB 3339', 'EINECS 200-020-1', 'UNII-WI4X0X7BPJ', 'component of Neo-Cort-Dome', 'Cortizol', 'Efmody', 'AI3-25006', '3h-cortisol', '11beta-cortisol', 'CAS-50-23-7', '11-Hydrocortisone', 'Plenadren (TN)', 'NCGC00022848-06', '11b-Hydrocortisone', 'Kendalls compound F', 'Hydrocortisone [USP:INN:BAN:JAN]', 'Drotic (Salt/Mix)', '11b-Hydroxycortisone', 'Otocort (Salt/Mix)', 'Pregn-4-ene-3,20-dione, 11beta,17,21-trihydroxy-', 'Otalgine (Salt/Mix)', 'Hydrocortisone, 98%', '11,17,21-Trihydroxypregn-4-ene-3,20-dione', 'ALKINDI SPRINKLE', 'Alphaderm (Salt/Mix)', 'Hydrocortisone, topical', 'Otobiotic (Salt/Mix)', 'Reichsteins substance M', '4p6x', 'hydrocortisone(cortisol)', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11b)-', 'Cort-Quin (Salt/Mix)', 'Cortisporin (Salt/Mix)', 'VoSol HC (Salt/Mix)', '11a-Hydroxycorticosterone', '17a-Hydroxycorticosterone', 'Opera_ID_1292', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11-beta)-', 'Prestwick0_000447', 'Prestwick1_000447', 'Prestwick2_000447', 'Prestwick3_000447', 'Epitope ID:174851', 'UPCMLD-DP133', 'EC 200-020-1', 'H 4001', 'HYDROCORTISONE [II]', 'HYDROCORTISONE [MI]', 'SCHEMBL4148', 'Neo-Cort-Dome (Salt/Mix)', 'HYDROCORTISONE [INN]', 'HYDROCORTISONE [JAN]', 'Lopac0_000594', '11alpha-Hydroxycorticosterone', 'BSPBio_000494', 'HYDROCORTISONE [HSDB]', 'MLS001148103', 'MLS002207135', 'MLS002222189', 'MLS002548868', 'HYDROCORTISONE [VANDF]', 'Cortisol, 1mg/ml in Methanol', 'SPBio_002433', 'HYDROCORTISONE [MART.]', 'BPBio1_000544', 'CHEMBL389621', 'GTPL2868', 'HYDROCORTISONE [USP-RS]', 'HYDROCORTISONE [WHO-DD]', 'HYDROCORTISONE [WHO-IP]', 'Pediotic Suspension (Salt/Mix)', 'UPCMLD-DP133:001', 'BDBM13775', 'HY-N0583R', 'Otic-Neo-Cort-Dome (Salt/Mix)', '2v95', 'Hydrocortisone (JP17/USP/INN)', 'HMS1569I16', 'HMS2090M04', 'HMS2096I16', 'HMS2230B18', 'HMS2235F17', 'HMS3259C05', 'HMS3261H10', 'HMS3713I16', 'Hydrocortisone, >=98% (HPLC)', 'Vioform-Hydrocortisone (Salt/Mix)', '11b,17,21-Trihydroxyprogesterone', 'HYDROCORTISONE [GREEN BOOK]', 'BCP09054', 'HY-N0583', 'HYDROCORTISONE [ORANGE BOOK]', 'Tox21_110883', 'Tox21_200815', 'Tox21_500594', 'HYDROCORTISONE [EP MONOGRAPH]', 'LMST02030001', 's1696', 'HYDROCORTISONE [USP MONOGRAPH]', 'AKOS001582651', 'HYDROCORTISONUM [WHO-IP LATIN]', 'OTICAIR COMPONENT HYDROCORTISONE', 'OTOCORT COMPONENT HYDROCORTISONE', 'Tox21_110883_1', 'CCG-204683', 'DB00741', 'LP00594', 'NC00456', 'SDCCGSBI-0050576.P003', '11.beta.,17,21-trihydroxyprogesterone', 'CIPRO HC COMPONENT HYDROCORTISONE', 'ORLEX HC COMPONENT HYDROCORTISONE', 'OTOBIONE COMPONENT HYDROCORTISONE', 'PEDIOTIC COMPONENT HYDROCORTISONE', 'PYOCIDIN COMPONENT HYDROCORTISONE', 'SMP1_000156', 'VOSOL HC COMPONENT HYDROCORTISONE', 'ALPHADERM COMPONENT HYDROCORTISONE', 'NCGC00022848-07', 'NCGC00022848-09', 'NCGC00022848-10', 'NCGC00022848-11', 'NCGC00022848-12', 'NCGC00022848-13', 'NCGC00022848-14', 'NCGC00022848-15', 'NCGC00022848-17', 'NCGC00022848-26', 'NCGC00258369-01', 'NCGC00261279-01', 'OTOBIOTIC COMPONENT HYDROCORTISONE', '(1S,10S,11S,15S,17S,2R,14R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-6-en-5-one', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', 'AC-12902', 'AS-11651', 'BP-20390', 'HYDROCORTISONE COMPONENT OF OTICAIR', 'HYDROCORTISONE COMPONENT OF OTOCORT', 'NCI60_000118', 'ACETASOL HC COMPONENT HYDROCORTISONE', 'CALMURID HC COMPONENT HYDROCORTISONE', 'HYDROCORTISONE COMPONENT OF OTOBIONE', 'HYDROCORTISONE COMPONENT OF PEDIOTIC', 'HYDROCORTISONE COMPONENT OF PYOCIDIN', '4-Pregnene-11alpha,21-triol 3,20-dione', 'HYDROCORTISONE COMPONENT OF ALPHADERM', 'HYDROCORTISONE COMPONENT OF CIPRO HC', 'HYDROCORTISONE COMPONENT OF ORLEX HC', 'HYDROCORTISONE COMPONENT OF OTOBIOTIC', 'HYDROCORTISONE COMPONENT OF VOSOL HC', 'CS-0694892', 'EU-0100594', 'NS00000570', 'PREDNISOLONE IMPURITY A [EP IMPURITY]', '4-Pregnene-11b,17a,21-triol-3,20-dione', 'HYDROCORTISONE COMPONENT OF ACETASOL HC', 'HYDROCORTISONE COMPONENT OF CALMURID HC', 'C00735', 'D00088', 'EN300-120630', 'U 1851', 'Hydrocortisone, meets USP testing specifications', 'Pregn-4-ene-3, 11.beta.,17,21-trihydroxy-', '11?,17?,21-Trihydroxypregn-4-ene-3,20-dione', 'A929789', 'Hydrocortisone, VETRANAL(TM), analytical standard', 'Q190875', 'SR-01000000139', 'Q-201211', 'SR-01000000139-3', 'BRD-K93568044-001-03-1', 'BRD-K93568044-001-11-4', 'BRD-K93568044-001-32-0', 'HYDROCORTISONE ACETATE IMPURITY A [EP IMPURITY]', 'Hydrocortisone, BioReagent, suitable for cell culture', '4-Pregnen-11.beta.,17.alpha.,21-triol-3,20-dione', '4-Pregnene-11.beta.,17.alpha.,21-triol-3,20-dione', 'Pregn-4-ene-3,20-dione, 11.beta.,17,21-trihydroxy-', 'Z1530425064', '(11beta)-11,17,21-Trihydroxy-pregn-4-ene-3,20-dione', '11.beta.,17.alpha.,21-Trihydroxy-4-pregnene-3,20-dione', '11.beta.,17.alpha.,21-Trihydroxypregn-4-ene-3,20-dione', 'B48448A1-24BA-47CA-8D9E-43E5BC949386', 'Hydrocortisone, British Pharmacopoeia (BP) Assay Standard', 'Pregn-4-ene-3, 11,17,21-trihydroxy-, (11.beta.)-', '11,17,21-Trihydroxypregn-4-ene-3,20-dione, (11.beta.)-', 'HYDROCORTISONE SODIUM SUCCINATE IMPURITY A [EP IMPURITY]', 'Hydrocortisone, European Pharmacopoeia (EP) Reference Standard', 'HYDROCORTISONE HYDROGEN SUCCINATE IMPURITY A [EP IMPURITY]', 'Hydrocortisone, United States Pharmacopeia (USP) Reference Standard', 'Hydrocortisone-Water Soluble, BioReagent, suitable for cell culture', 'Hydrocortisone, gamma-irradiated, powder, BioXtra, suitable for cell culture', 'Hydrocortisone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Hydrocortisone, Pharmaceutical Secondary Standard; Certified Reference Material', '(10R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one', '(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one', 'hydrocortisone', 'Hydrocortisone', '50-23-7']"	362.209324	1.7815999999999996	both	mcedrug	pluskal_fda_drugs_5005_B13_id
DQDAYGNAKTZFIW-UHFFFAOYSA-N	DQDAYGNAKTZFIW	CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O	CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O	PHENPROCOUMON	"['PHENPROCOUMON', '435-97-2', 'Phenprocoumarol', 'Phenprocoumarole', '4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one', 'Marcumar', 'Fencumar', 'Liquamar', 'Marcoumar', 'Falithrom', 'Phenprocumone', 'Fenprocumone', 'Phenprocoumone', 'Phenprocoumonum', 'Phenprocumonum', 'Fenprocumone [DCIT]', '3-(1-Phenylpropyl)-4-hydroxycoumarin', 'Fenprocoumona', '4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one', '3-(alpha-Ethylbenzyl)-4-hydroxycoumarin', 'fenprocumon', ""3-(1'-Phenyl-propyl)-4-oxycoumarin"", 'Ro 1-4849', '3-(alpha-Phenylpropyl)-4-hydroxycoumarin', '2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)-', 'Fenprocoumona [INN-Spanish]', 'Phenprocoumone [INN-French]', 'Phenprocoumonum [INN-Latin]', 'HSDB 3248', '4-hydroxy-3-(1-phenylpropyl)chromen-2-one', 'EINECS 207-108-9', 'UNII-Q08SIO485D', 'BRN 1291115', 'Q08SIO485D', 'CHEBI:50438', 'Coumarin, 3-(alpha-ethylbenzyl)-4-hydroxy-', 'Phenprocoumon (Marcumar)', '2-hydroxy-3-(1-phenylpropyl)-4H-chromen-4-one', 'BS-7565', 'CHEMBL16694', '(+/-)-PHENPROCOUMON', 'RO-1-4849', '70206-44-9', 'Phenprocoumalol', 'DTXSID5023459', 'Phenprocoumon [USAN:USP:INN:BAN]', 'Coumarin, 3-(.alpha.-ethylbenzyl)-4-hydroxy-', 'Fenprocoumona (INN-Spanish)', 'Phenprocoumone (INN-French)', 'Phenprocoumonum (INN-Latin)', 'Phenylpropylhydroxycumarinum', 'PHENPROCOUMON (MART.)', 'PHENPROCOUMON [MART.]', '4-HYDROXY-2-OXO-3-(1-PHENYLPROPYL)-2H-CHROMENE', '2H-1-Benzopyran-2-one, 4-hydroxy-3-[(1R)-1-phenylpropyl]-', 'Phenprocoumon (USAN:USP:INN:BAN)', '3-[2-[(2,3,4,5,6-2H5)Phenyl]propyl]-4-hydroxy-2H-1-benzopyran-2-one', 'Liquamar (TN)', ""3-(1'-Phenyl-propyl)-4-oxycoumarin [German]"", 'Phenprocoumon (USAN/INN)', 'PHENPROCOUMON [MI]', 'PHENPROCOUMON [INN]', 'U29342', 'CHEMBL1465', 'PHENPROCOUMON [HSDB]', 'PHENPROCOUMON [USAN]', 'Oprea1_002598', 'SCHEMBL43031', 'BDBM768', 'PHENPROCOUMON [VANDF]', 'MLS006010940', 'PHENPROCOUMON [WHO-DD]', 'DTXCID203459', 'GTPL6839', 'SCHEMBL1651720', 'B01AA04', 'PHENPROCOUMON [ORANGE BOOK]', 'BCP01576', 'HY-A0145', 's2188', '3-(a-ethyl-benzyl)-4-hydroxycoumarin', 'AKOS002126557', 'AKOS016844146', 'DB00946', 'NCGC00346442-02', 'AS-77043', 'SMR004703040', '1ST156914', '3-(.alpha.-Ethylbenzyl)-4-hydroxycoumarin', 'CS-0017467', 'NS00043894', 'Phenprocoumon 100 microg/mL in Acetonitrile', 'D05457', 'D82043', 'EN300-219939', '435-97-2,53621-47-9 (sodium salt)', 'DL-3-(alpha-ETHYLBENZYL)-4-HYDROXYCOUMARIN', 'Q267896', '3-(.ALPHA.-PHENYLPROPYL)-4-HYDROXYCOUMARIN', '4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one #', 'J-510448', 'DL-3-(.ALPHA.-ETHYLBENZYL)-4-HYDROXYCOUMARIN', 'Z2177958148', '2H-Pyran-2-one, 4-hydroxy-3-[[2-(1-methylethyl)phenyl]thio]-6-(3-methylphenyl)-', '3-(1-Phenylpropyl)-4-hydroxycoumarin; 4-Hydroxy-2-oxo-3-(1-phenylpropyl)-2H-chromene', '5999-41-7', 'PHENPROCOUMON', 'Phenprocoumon', '435-97-2']"	280.109944	3.940140000000003	both	mcedrug	pluskal_fda_drugs_5005_B13_id
GPXLMGHLHQJAGZ-JTDSTZFVSA-N	GPXLMGHLHQJAGZ	CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1	CCOc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2cc1	nafcillin	['nafcillin', 'Naphcillin', '147-52-4', 'Nafcilina', 'Nafcilline', 'Nafcillinum', 'Nallpen', 'Nafcilin-1', 'Unipen', '(2-Ethoxy-1-naphthyl)penicillin', 'Nafcilina [INN-Spanish]', 'Nafcilline [INN-French]', 'Nafcillinum [INN-Latin]', '(2-ethoxy-1-naphthalenyl)penicillin', 'CHEBI:7447', 'Nafcillin sodium salt', 'HSDB 3133', 'Penicillin, (2-ethoxy-1-naphthalenyl)-', 'UNII-4CNZ27M7RV', '(2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'EINECS 205-690-9', '4CNZ27M7RV', '6-(2-ethoxy-1-naphthamido)penicillanic acid', 'Nafcillin (INN)', 'Penicillin, (2-ethoxy-1-naphthyl)-', 'BRN 0862393', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2-ethoxy-1-naphthalenyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', 'DTXSID8023343', 'Naphthamidopenicillin', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-', 'NAFCILLIN [INN]', 'Nafcilina (INN-Spanish)', 'Nafcilline (INN-French)', 'Nafcillinum (INN-Latin)', 'Nafcillin [INN:BAN]', '6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid', '(2S,5R,6R)-6-(2-ethoxynaphthalene-1-amido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2s,5r,6r)-6-[(2-ethoxy-1-naphthoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2-ETHOXY-1-NAPHTHALENYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S,5R,6R)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2-ethoxy-1-naphthalenyl)carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'nafcillina', '(2S,5R,6R)-6-(((2-ethoxynaphthalen-1-yl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-((2-ethoxy-1-naphthoyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-((2-ethoxynaphthalene-1-carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Nafcillin, Antibiotic for Culture Media Use Only', 'NAFCILLIN [MI]', 'NAFCILLIN [HSDB]', 'Prestwick0_000843', 'Prestwick1_000843', 'Prestwick2_000843', 'Prestwick3_000843', 'NAFCILLIN [VANDF]', 'Epitope ID:141583', 'NAFCILLIN [WHO-DD]', 'CHEMBL1443', 'SCHEMBL47797', 'BSPBio_000825', 'SPBio_002746', 'BPBio1_000909', 'DTXCID303343', 'GTPL10942', 'J01CF06', 'Ethoxynaphthamido Penicillin Sodium', 'BCP17447', 'HY-B0555', 'BDBM50103525', 'AKOS040744845', 'DB00607', '(2S,5R,6R)-6-({[2-(ethyloxy)naphthalen-1-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CS-0009511', 'C07250', 'D08242', 'EN300-24433472', 'Q1638852', 'W-108115', 'BRD-K18574842-323-03-3', '(2S,5R,6R)-6-(2-ethoxy-1-naphthamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-6-(((2-ETHOXY-L-NAPHTHALENYL)CARBONYL)-AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '(2S-(2alpha,5alpha,6beta))-6-(((2-ETHOXY-L-NAPHTHALENYL)CARBONYL)-AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2-ETHOXY-1-NAPHTHALENYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S///', 'Nafcillin (sodium monohydrate)', '7177-50-6', 'nafcillin', 'Nafcillin (sodium monohydrate)', '7177-50-6']	414.124943	1.5382600000000002	both	mcedrug	pluskal_fda_drugs_5005_B13_id
MPDGHEJMBKOTSU-YKLVYJNSSA-N	MPDGHEJMBKOTSU	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	enoxolone	['enoxolone', '471-53-4', 'Glycyrrhetic acid', 'Uralenic acid', 'GLYCYRRHETINIC ACID', '18-beta-Glycyrrhetinic acid', '18beta-Glycyrrhetinic acid', 'Rhetinic Acid', 'Glycyrrhetin', 'Biosone', 'alpha-Glycyrrhetinic acid', '18|A-Glycyrrhetinic acid', 'Enoxolona', 'Enoxolonum', 'Arthrodont', '3beta-Hydroxy-11-oxoolean-12-en-30-oic acid', '18-beta-Glycyrrhetic acid', 'CCRIS 3962', '18beta-Glycyrrhetic acid', 'EINECS 207-444-6', 'UNII-P540XA09DR', 'NSC 35347', 'NSC-35347', 'Glycyrrhetinate', '18 beta-Glycyrrhetintic Acid', '3-Glycyrrhetinic acid', 'BRN 2229654', 'P540XA09DR', 'DTXSID9020669', 'CHEBI:30853', 'MFCD00003706', 'Jintan', '3-beta-Hydroxy-11-oxoolean-12-en-30-oic acid', 'Glycyrrhetinic acid [JAN]', 'beta-Glycyrrhetinic acid', 'DTXCID50669', 'MLS000028748', 'CHEMBL230006', 'Enoxolone (INN)', '4-10-00-03775 (Beilstein Handbook Reference)', 'Olean-12-en-30-oic acid, 3beta-hydroxy-11-oxo-', 'Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-', 'NCGC00017244-03', '(3beta,20beta)-3-Hydroxy-11-oxo-olean-12-en-29-oic acid', 'Glyciram', 'SMR000058239', 'ENOXOLONE [INN]', 'ENOXOLONE (MART.)', 'ENOXOLONE [MART.]', 'Glycyrrhetinic acid (JAN)', 'ENOXOLONE (EP IMPURITY)', 'ENOXOLONE [EP IMPURITY]', 'ENOXOLONE (EP MONOGRAPH)', 'ENOXOLONE [EP MONOGRAPH]', '(3beta,5beta,14beta)-3-Hydroxy-11-Oxoolean-12-En-29-Oic Acid', '3beta-Hydroxy-11-oxo-18beta,20beta-olean-12-en-29-oic acid', 'Enoxolonum [INN-Latin]', 'Enoxolona [INN-Spanish]', 'Acid, Rhetinic', 'Acid, Uralenic', 'GlycyrrhetinicAcid', 'Acid, Glycyrrhetic', 'Enoxolone [INN:BAN:DCF]', 'CAS-471-53-4', '18b-Glycyrrhetinic acid', 'Acid, Glycyrrhetinic', 'SR-01000721867', '(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid', '1449-05-4', 'Enoloxone', 'Hidermart', 'Enoxolone (Glycyrrhetinic acid)', 'NSC-35350', 'Hidermart (TN)', 'NCGC00181115-01', 'CBW', '18-Glycyrrhetinic acid', 'ENOXOLONE [MI]', 'Enoxolone (Glycyrrhetin)', 'Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3beta,20beta)-', 'Opera_ID_1048', 'ENOXOLONE [WHO-DD]', 'SCHEMBL18540', '(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid', 'MLS001146949', 'MLS002207101', 'Enoxolone, Glycyrrhetinic acid', '(3beta)-3-hydroxy-11-oxoolean-12-en-30-oic acid', '18 beta -Glycyrrhetinic Acid', 'BX-1', 'GTPL11264', 'D03AX10', 'STX-352', 'CHEBI: 30853', 'MPDGHEJMBKOTSU-YKLVYJNSSA-N', '18beta-Glycyrrhetinic acid, 97%', 'GLYCYRRHETINIC ACID [INCI]', 'HMS2233P23', 'HY-N0180', 'Tox21_110804', 'Tox21_112726', 'Tox21_200799', 'BDBM50233538', 's2296', 'AKOS015960428', 'AKOS016036757', 'HMDB: 0011628', 'AC-1925', 'AC-8906', 'CCG-208506', 'CS-W020624', 'DB13089', 'GM-1658', 'KS-1262', 'LMPR0106150014', 'Enoxolone 100 microg/mL in Acetonitrile', 'Glycyrrhetin ;18beta Glycyrrhetinic acid', 'NCGC00017244-04', 'NCGC00017244-06', 'NCGC00017244-16', 'NCGC00017244-20', 'NCGC00142473-03', 'NCGC00258353-01', '(5S,8S,15S,18S,1R,2R,10R,14R,20R)-18-hydroxy-1,2,5,8,15,19,19-heptamethyl-13-o xopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-11-ene-8-carboxylic acid', '107420-91-7', '1ST40366', 'G0149', 'NS00000590', '3beta-hydroxy-11-oxoolean-12-en-29-oic acid', 'C02283', 'D00156', 'S00284', 'Enoxolone (synonym: 18ss--Glycyrrhetinic acid)', 'A827163', '(3?)-3-Hydroxy-11-oxoolean-12-en-30-oic acid', '18beta-Glycyrrhetinic acid, purum, >=97.0% (T)', 'Q-201057', 'Q5948038', 'SR-01000721867-3', 'SR-01000721867-4', 'SR-01000721867-5', 'SR-01000721867-6', 'BRD-K96137854-001-17-1', '(3beta,20beta)-3-Hydroxy-11-oxoolean-12-en-29-oic acid', '3ss-Hydroxy-11-oxo-18ss,20ss-olean-12-en-29-oic acid', 'Enoxolone, European Pharmacopoeia (EP) Reference Standard', '(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;Enoxolone', '(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylicacid', '15301-63-0', 'Enoxolone; 18beta-Glycyrrhetinic acid;  3?-Hydroxy-11-oxo-18?,20?-olean-12-en-29-oic acid', '18β-Glycyrrhetinic acid', 'enoxolone', '18β-Glycyrrhetinic acid', '471-53-4']	470.33961	6.412600000000007	positive	mcedrug	pluskal_fda_drugs_5005_B13_id
BQSJTQLCZDPROO-UHFFFAOYSA-N	BQSJTQLCZDPROO	Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1	Cc1c(C(=O)O)sc(-c2cc(C#N)c(OCC(C)C)cc2)n1	Febuxostat	['Febuxostat', '144060-53-7', 'Adenuric', 'Uloric', '2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid', 'Feburic', 'Tei 6720', 'TMX-67', 'TMX 67', 'Tei-6720', '2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid', 'Zurig', 'Donifoxate', 'Febuxostatum', 'Febuday', 'Goturic', 'Goutex', 'NSC-758874', 'UNII-101V0R1N2E', 'Febuxostat (Uloric)', 'DTXSID8048650', '101V0R1N2E', '2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID', '5-Thiazolecarboxylic acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-', 'CHEMBL1164729', 'DTXCID1028576', 'CHEBI:31596', 'MX-67', '2-(3-Cyano-4-(2-methylpropoxy)phenyl)-4-methylthiazole-5-carboxylic acid', 'NSC 758874', 'Febuxostat [USAN]', 'NCGC00182059-02', 'FEBUXOSTAT (MART.)', 'FEBUXOSTAT [MART.]', '5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-', '2-(3-CYANO-4-ISOBUTOXYPHENYL)-4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID', 'SMR002529566', 'Uloric (TN)', 'CAS-144060-53-7', '2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid', '2-(3-Cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylic acid', 'Febric', 'Febuxostat (JAN/USAN/INN)', 'Febuxostat [USAN:INN:BAN]', '2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-1,3-thiazole-5-carboxylic acid', 'Febuxostat- Bio-X', 'Feburic (TN)', 'SPIRAMYCINADIPATE', '111GE013', 'FEBUXOSTAT [MI]', 'FEBUXOSTAT [INN]', 'FEBUXOSTAT [JAN]', 'S1547', 'FEBUXOSTAT [VANDF]', 'FEBUXOSTAT [WHO-DD]', 'Febuxostat,Uloric, TMX-67', 'MLS004774136', 'MLS006011568', 'FEBUXOSTAT [EMA EPAR]', 'SCHEMBL249339', 'GTPL6817', 'thyl-thiazole-5-carboxylic acid', 'FEBUXOSTAT [ORANGE BOOK]', 'Febuxostat, >=98% (HPLC)', 'M04AA03', 'BQSJTQLCZDPROO-UHFFFAOYSA-N', 'BCPP000233', 'HMS3264C20', 'HMS3655C03', 'HMS3673M21', 'HMS3743I09', 'HMS3868J03', 'Pharmakon1600-01504286', 'BCP02342', 'WZB81950', 'Tox21_113004', 'AC-425', 'BDBM50320491', 'FD7322', 'MFCD00871598', 'NSC758874', 'AKOS015841695', 'Tox21_113004_1', 'BCP9000679', 'BS-1018', 'CCG-213303', 'CS-0403', 'DB04854', 'PB33929', '2-(3-Cyano-4-isobutoxy-phenyl)-4-me', 'NCGC00182059-03', 'BC164443', 'HY-14268', 'AM20090760', 'F0847', 'FT-0601639', 'NS00004138', 'SW219283-1', 'D01206', 'EN300-122360', 'AB01274796-01', 'AB01274796_02', 'AB01274796_03', 'Q417296', 'SR-01000940023', 'Q-100164', 'SR-01000940023-2', 'BRD-K48367671-001-01-8', 'Z1541759499', '2-(3-cyano-4-isobutyloxy)-phenyl-4-methyl-5-thiazolecarboxylic acid', '2-(3-cyano-4-isobutoxyphenyl)-4-methyl- 1,3-thiazole-5-carboxylic acid', 'Febuxostat', 'Febuxostat', '144060-53-7']	316.088163	2.716640000000001	both	mcedrug	pluskal_fda_drugs_5005_B13_id
MDJFHRLTPRPZLY-UHFFFAOYSA-N	MDJFHRLTPRPZLY	O=[N+]([O-])c1cncn1CCN1CCOCC1	O=[N+]([O-])c1cncn1CCN1CCOCC1	Nimorazole	['Nimorazole', '6506-37-2', 'Nitrimidazine', 'Naxogin', 'Nimorazol', 'Nulogyl', '4-(2-(5-Nitro-1H-imidazol-1-yl)ethyl)morpholine', 'Esclama', 'Naxofem', 'Acterol', 'Acterol forte', 'Nimorazolo', 'Sirledi', '4-[2-(5-Nitroimidazol-1-yl)ethyl]morpholine', 'K-1900', 'N-2-Morpholinoethyl-5-nitroimidazole', '1-(2-N-Morpholinylethyl)-5-nitroimidazole', 'Morpholine, 4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]-', 'NSC 107524', '4-(2-(5-Nitroimidazol-1-yl)ethyl)morpholine', 'NSC-107524', 'Morpholine, 4-(2-(5-nitro-1H-imidazol-1-yl)ethyl)-', 'MLS002703984', '469ULX0H4G', 'DTXSID1057795', 'Morpholine, 4-(2-(5-nitroimidazol-1-yl)ethyl)-', 'Nimorazole (INN)', '4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine', 'Nimorazolum', 'NIMORAZOLE [INN]', '1-(.beta.-Morpholinoethyl)-5-nitroimidazole', 'Morpholine, 4-[2-(5-nitroimidazol-1-yl)ethyl]-', 'Nimorazolo [DCIT]', 'Nimorazol [INN-Spanish]', 'Nimorazolum [INN-Latin]', 'K 1900', '1-(beta-Morpholinoethyl)-5-nitroimidazole', '1-(N-p-Ethylmorpholine)-5-nitroimidazole', 'Nimorazole [INN:BAN]', 'EINECS 229-394-4', '4-(2-(5-Nitroimidazol-1-yl)ethyl)-morpholine', 'BRN 0533758', 'UNII-469ULX0H4G', 'Naxogin (TN)', 'NIMORAZOLE [MI]', 'NIMORAZOLE [MART.]', 'NIMORAZOLE [WHO-DD]', 'SCHEMBL21836', 'CHEMBL435966', 'DTXCID2031584', 'CHEBI:134929', 'BCP11055', 'Tox21_113897', 'MFCD00866796', 'NSC107524', 's6411', 'AKOS022174968', 'DB12172', 'NCGC00261977-01', 'AC-35227', 'AM807557', 'AS-31120', 'HY-16349', 'SMR001570693', 'CAS-6506-37-2', 'WLN: T6N DOTJ A2- AT5N CNJ ENW', 'NS00006047', 'D07352', 'A834961', 'Q7037737', '4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine #', 'Nimorazole', 'Nimorazole', '6506-37-2']	226.10659	-0.2571100000000001	positive	mcedrug	pluskal_fda_drugs_5005_B13_id
WIJZXSAJMHAVGX-DHLKQENFSA-N	WIJZXSAJMHAVGX	N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1	N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1	Ivosidenib	['Ivosidenib', '1448347-49-6', 'AG-120', 'Tibsovo', 'AG120', 'Q2PCN8MAM6', 'Ivosidenib [INN]', 'Ivosidenib [USAN]', 'ivosidenibum', 'Ivosidenib [WHO-DD]', 'UNII-Q2PCN8MAM6', 'CHEBI:145430', 'Ivosidenib [USAN:INN:WHO-DD]', '(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', 'Glycinamide, 1-(4-cyano-2-pyridinyl)-5-oxo-L-prolyl-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-N2-(5-fluoro-3-pyridinyl)-, (2S)-', '(2S)-N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', '(S)-N-((S)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', 'RG120', 'MFCD29036964', '(2S)-N-((1S)-1-(2-CHLOROPHENYL)-2-((3,3-DIFLUOROCYCLOBUTYL)AMINO)-2-OXOETHYL)-1-(4-CYANOPYRIDIN-2-YL)-N-(5-FLUOROPYRIDIN-3-YL)-5-OXOPYRROLIDINE-2-CARBOXAMIDE', 'N-((1S)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide', 'N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide', 'Tibsovo (TN)', 'IVOSIDENIB [MI]', 'Ivosidenib (USAN/INN)', 'GTPL9217', 'CHEMBL3989958', 'IVOSIDENIB [ORANGE BOOK]', 'SCHEMBL15122512', 'EX-A992', 'L01XX62', 'WIJZXSAJMHAVGX-DHLKQENFSA-N', 'BDBM363689', 'DTXSID801027928', 'AMY38924', 'US9850277, Compound 176', 'NSC789102', 's8206', 'AKOS028113340', 'CCG-270141', 'CS-5122', 'DB14568', 'NSC-789102', 'NCGC00476170-04', 'NCGC00476170-06', '(S)-N-((S)-1-(2-chlorophenyl)-2-(3,3-difluorocyclobutylamino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-', '(S)-N-((S)-1-(2-chlorophenyl)-2-(3,3-difluorocyclobutylamino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide', 'AC-32624', 'AS-35058', 'HY-18767', 'NS00133776', 'D11090', 'A900315', 'EN300-21623926', 'Q27895417', '(2S)-1-(4-Cyano-2-pyridinyl)-5-oxo-L-prolyl-2-(2-chloroPh)-N-(3,3-difluorocyclobutyl)-N2-(5-fluoro-3-pyridinyl)-glycinamide', '(2S)-2-(2-CHLOROPHENYL)-2-{1-[(2S)-1-(4-CYANOPYRIDIN-2-YL)-5-OXOPYRROLIDIN-2-YL]-N-(5-FLUOROPYRIDIN-3-YL)FORMAMIDO}-N-(3,3-DIFLUOROCYCLOBUTYL)ACETAMIDE', '(S)-N-((S)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide;AG-120', 'N-((1S)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxo-L-prolinamide', 'Ivosidenib', 'Ivosidenib', '1448347-49-6']	582.139401	3.453940000000002	both	mcedrug	pluskal_fda_drugs_5005_B14_id
YREYLAVBNPACJM-UHFFFAOYSA-N	YREYLAVBNPACJM	CC(C)(C)NCC(O)c1ccccc1Cl	CC(C)(C)NCC(O)c1ccccc1Cl	tulobuterol	['tulobuterol', '41570-61-0', '2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol', 'Atenos', 'C-78 (free base)', '2-Chloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol', '591I9SU0F7', 'Chlibamol', 'Bremax', 'NSC-758643', 'Hokunalin (TN)', '2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol', '(+/-)-Tulobuterol', 'Tulobuterolum', '2-Chloro-alpha-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol', 'Tulobuterolum [INN-Latin]', '1-(2-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol', '1246820-75-6', '.alpha.-[(tert-Butylamino)methyl]-o-chlorobenzyl alcohol', 'Tulobuterol [INN:BAN:JAN]', 'UNII-591I9SU0F7', '.ALPHA.-((TERT-BUTYLAMINO)METHYL)-O-CHLOROBENZYL ALCOHOL', '2-tert-Butylamino-1-(2-chlorphenyl)ethanol', 'Atenos (TN)', 'HN 078', 'alpha-((tert-Butylamino)methyl)-o-chlorobenzyl alcohol', 'Spectrum_001648', 'TULOBUTEROL [MI]', 'Spectrum2_001616', 'Spectrum3_001900', 'Spectrum4_000206', 'Spectrum5_001285', 'TULOBUTEROL [INN]', 'TULOBUTEROL [JAN]', 'Tulobuterol (JP17/INN)', 'Lopac0_001149', 'BSPBio_003440', 'KBioGR_000811', 'KBioSS_002128', 'TULOBUTEROL [WHO-DD]', 'DivK1c_000712', 'SCHEMBL122692', 'SPBio_001651', 'CHEMBL1159717', 'DTXSID7048457', 'CHEBI:93856', 'KBio1_000712', 'KBio2_002128', 'KBio2_004696', 'KBio2_007264', 'KBio3_002943', 'NINDS_000712', 'HMS2090E11', 'HMS3715J21', 'AMY11155', 'HY-B1810', 'BDBM50421717', 'AKOS010122688', 'CCG-205223', 'DB12248', 'NSC 758643', 'SDCCGSBI-0051116.P004', 'IDI1_000712', 'NCGC00016034-02', 'NCGC00016034-03', 'NCGC00016034-09', 'NCGC00162354-01', 'AS-10998', 'CID 49849891', 'SBI-0051116.P003', 'Tulobuterol 1000 microg/mL in Acetonitrile', 'CS-0013856', 'NS00002191', 'VU0244437-2', 'D02151', 'EN300-718088', 'F17342', 'AB00053692-02', 'AB00053692_03', '2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol #', 'L013403', 'Q909353', 'Q-201905', 'SR-01000076165-4', 'BRD-A37441042-003-02-2', '2-Chloro-.alpha.-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol', 'tulobuterol', 'Tulobuterol', '41570-61-0']	227.107692	2.7067900000000007	positive	mcedrug	pluskal_fda_drugs_5005_B14_id
XWXYUMMDTVBTOU-UHFFFAOYSA-N	XWXYUMMDTVBTOU	CC1(C)NC(=O)N(c2cc(C(F)(F)F)c([N+](=O)[O-])cc2)C1=O	CC1(C)NC(=O)N(c2cc(C(F)(F)F)c([N+](=O)[O-])cc2)C1=O	nilutamide	"['nilutamide', '63612-50-0', 'Anandron', 'Nilandron', 'Nilandrone', '5,5-dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)imidazolidine-2,4-dione', 'Nilutamida', 'Nilutamidum', 'RU-23908', 'Nilutamidum [Latin]', '5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione', 'RU 23908', '5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin', 'RU 23908-10', 'NSC-758683', 'BRN 0841906', 'CHEBI:7573', 'UNII-51G6I8B902', 'Nilandron;RU 23908', '51G6I8B902', 'CHEMBL1274', ""1-(3'-Trifluoromethyl-4'-nitrophenyl)-4,4-dimethylimidazolidine-2,5-dione"", '5,5-Dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)-2,4-imidazolidinedione', '2,4-IMIDAZOLIDINEDIONE, 5,5-DIMETHYL-3-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL)-', 'DTXSID3034165', 'Nilutamida [Spanish]', '2,4-Imidazolidinedione,5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-', '5,5-Dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-imidazolidinedione', 'MFCD00864670', 'Nilutamidum (Latin)', 'NSC 758683', 'NCGC00015754-08', 'CAS-63612-50-0', 'NILUTAMIDE (MART.)', 'NILUTAMIDE [MART.]', 'NILUTAMIDE (USP-RS)', 'NILUTAMIDE [USP-RS]', 'C12H10F3N3O4', 'DTXCID1014165', 'NILUTAMIDE (EP MONOGRAPH)', 'NILUTAMIDE [EP MONOGRAPH]', 'Nilutamide [USAN:INN:BAN]', 'NILUTAMIDE (USP MONOGRAPH)', 'NILUTAMIDE [USP MONOGRAPH]', '5,5-Dimethyl-3-(4-nitro-3-(trifluoromethyl)-phenyl)imidazolidine-2,4-dione', 'Nilandron (TN)', 'SR-01000076034', 'Nilutamide (USAN/INN)', 'Nilutamide, solid', '2,4-Imidazolidinedione, 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-', 'Spectrum_001625', 'Tocris-1759', 'NILUTAMIDE [MI]', 'SpecPlus_000902', 'NILUTAMIDE [INN]', 'Prestwick0_000928', 'Prestwick1_000928', 'Prestwick2_000928', 'Prestwick3_000928', 'Spectrum2_001973', 'Spectrum3_001633', 'Spectrum4_000600', 'Spectrum5_001512', 'Lopac-N-8534', 'NILUTAMIDE [USAN]', 'NILUTAMIDE [VANDF]', 'N 8534', 'NILUTAMIDE [WHO-DD]', 'BIDD:PXR0177', 'Lopac0_000879', 'SCHEMBL12670', 'BSPBio_000836', 'BSPBio_003325', 'KBioGR_001100', 'KBioSS_002105', 'MLS002154066', 'BIDD:GT0683', 'DivK1c_006998', 'SPECTRUM1504152', 'SPBio_002125', 'SPBio_003015', 'BPBio1_000920', 'GTPL2864', 'NILUTAMIDE [ORANGE BOOK]', 'KBio1_001942', 'KBio2_002105', 'KBio2_004673', 'KBio2_007241', 'KBio3_002545', 'L02BB02', 'BCPP000148', 'HMS1570J18', 'HMS1922F03', 'HMS2093A10', 'HMS2097J18', 'HMS2230E03', 'HMS3262P19', 'HMS3268C18', 'HMS3369I02', 'HMS3414N15', 'HMS3678N13', 'HMS3714J18', 'Pharmakon1600-01504152', 'AMY32529', 'BCP26617', 'Tox21 110213', 'Tox21_110213', 'Tox21_301589', 'Tox21_500879', 'BDBM50135912', 'CCG-39427', 'NSC684588', 'NSC758683', 's4836', 'AKOS005565152', 'AKOS025147305', 'Tox21_110213_1', 'AC-5260', 'BCP9000990', 'DB00665', 'LP00879', 'RU23908', 'SB19036', 'SDCCGSBI-0050854.P004', '5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-diazolidine-2,4-dione', 'NCGC00015754-01', 'NCGC00015754-02', 'NCGC00015754-03', 'NCGC00015754-04', 'NCGC00015754-05', 'NCGC00015754-06', 'NCGC00015754-07', 'NCGC00015754-09', 'NCGC00015754-10', 'NCGC00015754-11', 'NCGC00015754-12', 'NCGC00015754-15', 'NCGC00015754-16', 'NCGC00015754-22', 'NCGC00025280-01', 'NCGC00025280-02', 'NCGC00025280-03', 'NCGC00025280-04', 'NCGC00025280-05', 'NCGC00025280-06', 'NCGC00025280-07', 'NCGC00025280-08', 'NCGC00255271-01', 'NCGC00261564-01', 'AS-14123', 'BN166184', 'HY-13702', 'SMR001233381', 'SBI-0050854.P003', 'AB00053180', 'CS-0007719', 'EU-0100879', 'FT-0630740', 'N1212', 'NS00015500', 'C08164', 'D00965', 'EN300-316458', 'AB00053180_07', 'A834440', 'L000759', 'Q3877030', 'RU-23908;RU 23908;RU23908', 'SR-01000076034-1', 'SR-01000076034-3', 'SR-01000076034-5', 'SR-01000076034-6', 'SR-01000076034-9', 'BRD-K23566484-001-05-2', 'BRD-K23566484-001-09-4', 'Z2242164525', 'Nilutamide, European Pharmacopoeia (EP) Reference Standard', ""1-(3'-trifluoromethyl-4'-nitrophenyl)-4,4-dimethyl-imidazoline-2,5-dione"", ""1-(3'-Trifluoromethyl-4'-nitrophenyl)-4,4-dimethylimidazoline-3,5-dione"", ""1-(3'-trifluoromethyl-4'-nitrophenyl)4,4-dimethyl-imidazoline-2,5-dione"", ""1-(3'-trifluoromethyl-4'nitrophenyl)-4,4-dimethyl-imidazoline-2,5-dione"", ""1-(3'trifluoromethyl-4'-nitropheyl)-4,4-dimethyl-imidazoline-2,5-dione"", ""1-(3-'trifluoromethyl-4'-nitrophenyl)-4,4-dimethyl-imidazoline-2,5-dione"", '1-(3-trifluoromethyl-4-nitro-phenyl)-4,4-dimethyl imidazolidine-2,5-dione', '1-(3-trifluoromethyl-4-nitro-phenyl)-4,4-dimethyl-imidazolidine-2,5-dione', '1-(3-trifluoromethyl-4-nitro-phenyl)-4,4-dimethyl-imidazoline-2,5-dione', '1-(3-trifluoromethyl-4-nitrophenyl)-4,4-dimethyl-imidazoline-2,5-dione', '5,5-Dimethyl-3-(4-nitro-3-trifluoromethyl-phenyl)-imidazolidine-2,4-dione', 'diethyl1,4-dihydro-2,6-dimethyl-1,4-diphenyl-3,5-pyridinedicarboxylate', '5,5-DIMETHYL-3-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-4-NITRO-M-TOLYL)HYDANTOIN', '5,5-Dimethyl-3-(4-nitro-3-(trifluoro-methyl)phenyl)-2,4-imidazolidinedione', '5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-imidazolidine-2,4-dione', 'nilutamide', 'Nilutamide', '63612-50-0']"	317.06234	1.63247	negative	mcedrug	pluskal_fda_drugs_5005_B14_id
XPIJWUTXQAGSLK-UHFFFAOYSA-N	XPIJWUTXQAGSLK	CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C	CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C	Ozenoxacin	['Ozenoxacin', '245765-41-7', 'Xepi', 'Ozenoxacin Cream', 'T-3912', 'Ozadub', 'UNII-V0LH498RFO', 'V0LH498RFO', 'GF-001001-00', '1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxoquinoline-3-carboxylic acid', '1-cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)pyridin-3-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'T 3912', '1-cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)-3-pyridinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '3-QUINOLINECARBOXYLIC ACID, 1-CYCLOPROPYL-1,4-DIHYDRO-8-METHYL-7-(5-METHYL-6-(METHYLAMINO)-3-PYRIDINYL)-4-OXO-', 'Ozenoxacin [INN]', 'Ozenoxacin [INN:JAN]', 'ozenoxacine', 'ozenoxacinum', 'Ozenoxacino', '1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '3-Quinolinecarboxylic acid, 1-cyclopropyl-1,4-dihydro-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-; 1-Cyclopropyl-1,4-dihydro-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-3-quinolinecarboxylic acid; 1-Cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid; T 3912; Xepi', 'Ozenoxacin, >90%', 'Xepi (TN)', 'OZENOXACIN [MI]', 'Ozenoxacin; T-3912', 'OZENOXACIN [JAN]', 'OZENOXACIN [USAN]', 'OZENOXACIN [WHO-DD]', 'Ozenoxacin (JAN/USAN/INN)', 'SCHEMBL1711829', 'CHEMBL3990047', 'OZENOXACIN [ORANGE BOOK]', 'GTPL10841', 'D06AX14', 'DTXSID00947446', 'CHEBI:136050', 'BCP16621', 'EX-A2693', 'VJA76541', 'WHO 8788', 's6582', 'AKOS032947315', 'AT18754', 'DB12924', 'SB16801', 'NCGC00532517-01', 'AC-37196', 'BS-16742', 'HY-14957', 'Ozenoxacin 100 microg/mL in Acetonitrile', 'CS-0003657', 'FT-0701296', 'NS00068478', 'D09544', 'EN300-19855478', 'Q17125399', 'GF-001001-00; M-5120; T-3912; GF-00100100;T3912;T 3912', 'Ozenoxacin', 'Ozenoxacin', '245765-41-7']	363.158292	3.3018500000000017	positive	mcedrug	pluskal_fda_drugs_5005_B14_id
VLPFTAMPNXLGLX-UHFFFAOYSA-N	VLPFTAMPNXLGLX	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	Tricaprylin	"['Tricaprylin', 'Trioctanoin', '538-23-8', 'Tricaprilin', 'Glycerol tricaprylate', 'Glycerol trioctanoate', 'Caprylin', 'Trioctanoylglycerol', 'Rato', 'Glyceryl trioctanoate', 'Tricaprylic glyceride', 'Maceight', 'Caprylic triglyceride', 'Glyceryl tricaprylate', 'Caprylic acid triglyceride', 'Propane-1,2,3-triyl trioctanoate', 'Octanoin, tri-', 'Axona', '1,2,3-Tri-n-octanoylglycerol', 'Octanoic acid triglyceride', 'Tricaprylyl glycerin', 'Octanoic acid, 1,2,3-propanetriyl ester', 'Panacete 800', 'Glycerol Tri-n-octanoate', 'Miglyol 808', '2,3-di(octanoyloxy)propyl octanoate', 'NSC 4059', 'Tricapryloylglycerol', 'Tricaprylyl glycerol', 'Glycerin tricaprylate', 'AC-1202', '1,2,3-Propanetriol trioctanoate', 'CER-0001', 'NSC-4059', 'MFCD00036236', 'Caprylic acid, 1,2,3-propanetriyl ester', ""Octanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester"", 'DTXSID6021375', 'Glyceryl tri(octanoate-d15)', 'Trioctanoin;Glyceryl trioctanoate', 'CHEBI:76978', 'AC-1204', 'NCGC00091285-01', 'TG(8:0/8:0/8:0)', 'Tricaprilin [JAN]', '6P92858988', 'DTXCID801375', 'Sefsol 800', 'caprylidene', 'Tri-n-octanoin', 'trioctanoylglyceride', 'CAS-538-23-8', '352431-24-4', 'EINECS 208-686-5', '1,2,3-Tricapryloylglycerol', 'BRN 1717202', 'tricaprylm', 'Tri-octanoin', 'Tri-n-caprylin', 'HSDB 7829', 'Emalex KTG', 'Glycerol trioctanoin', 'UNII-6P92858988', 'Sefsol 810', 'Captex 8000', 'AXONA [VANDF]', 'Glycerol trioctanoic acid', 'TRICAPRYLIN [II]', 'TRICAPRILIN [INN]', 'Tricaprilin (JAN/USAN)', 'Tricaprilin [USAN:JAN]', 'TRICAPRILIN [HSDB]', 'TRICAPRILIN [USAN]', 'TRICAPRYLIN [INCI]', '1,2,3-Trioctanoylglycerol', 'TRICAPRYLIN [MART.]', '1,2,3-trioctanoyl glycerol', 'SCHEMBL61958', 'TRICAPRILIN [WHO-DD]', '4-02-00-00991 (Beilstein Handbook Reference)', 'MLS002454452', 'Glyceryl trioctanoate, >=99%', 'CHEMBL1406148', 'NSC4059', 'Propane-1,2,3-triyltrioctanoate', 'Trioctanoin; Glyceryl trioctanoate', 'GLYCERYL TRICAPRYLATE [NF]', 'HMS3039H17', 'HY-B1804', 'Tox21_111110', 'Tox21_201480', 'Tox21_302762', 'CAPRYLIC TRIGLYCERIDE [VANDF]', 's6342', 'WHO 10584', 'Octanoic acid,2,3-propanetriyl ester', 'AKOS015899778', 'GLYCERYL TRICAPRYLATE [USP-RS]', 'Tox21_111110_1', 'CCG-214786', 'DB12176', '2,3-Bis(octanoyloxy)propyl octanoate #', 'NCGC00091285-02', 'NCGC00091285-03', 'NCGC00256431-01', 'NCGC00259031-01', 'AS-75522', 'BP-29597', 'SMR001372028', 'SY052070', 'CS-0013846', 'NS00013245', 'T0365', 'D01587', 'Glyceryl trioctanoate, technical, >=90% (GC)', 'SR-01000854712', 'TG 8:0_8:0_8:0', 'Q2747851', 'SR-01000854712-2', '3-(2-Chlorophenyl)-1-(3,4-dichlorophenyl)-1-hydroxyurea', 'Tricaprylin, European Pharmacopoeia (EP) Reference Standard', 'Tricaprylin', 'Tricaprilin', '538-23-8']"	470.360739	7.066100000000009	missing	mcedrug	pluskal_fda_drugs_5005_B14_id
BCGWQEUPMDMJNV-UHFFFAOYSA-N	BCGWQEUPMDMJNV	CN(C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	imipramine	"['imipramine', 'Melipramine', '50-49-7', 'Antideprin', 'Berkomine', 'Imidobenzyle', 'Dimipressin', 'Melipramin', 'Dynaprin', 'Intalpram', 'Nelipramin', 'Timolet', 'Irmin', 'Dpid', 'Dyna-zina', 'Tofranil', 'Impramine', 'Censtim', 'Censtin', 'Imiprin', 'Promiben', 'Iramil', 'Janimine', 'Imipramina', 'Imipraminum', 'Declomipramine', 'Eupramin', 'Imipramin', '3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine', 'Imizine', 'Surplix', 'Imizin', 'Tofranil, base', 'Psychoforin', 'Imavate', 'Cristalia', 'Sermonil', 'N-(gamma-Dimethylaminopropyl)iminodibenzyl', 'N-(3-Dimethylaminopropyl)-o-iminodibenzyl', ""2,2'-(3-Dimethylaminopropylimino)bibenzyl"", ""2,2'-(3-Dimethylaminopropylimino)dibenzyl"", 'Imipraminum [INN-Latin]', 'Imipramina [INN-Spanish]', 'Imizinum', 'Tofranil (free base)', 'SK-Pramine', 'CCRIS 9173', 'NSC 169866', 'HSDB 3100', '1-(3-Dimethylaminopropyl)-4,5-dihydro-2,3,6,7-dibenzazepine', 'UNII-OGG85SX4E4', '5-(3-(Dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine', 'EINECS 200-042-1', 'OGG85SX4E4', 'Imipramine (INN)', 'NSC-169866', 'BRN 0256892', '5,6-Dihydro-N-(3-(dimethylamino)propyl)-11H-dibenz(b,e)azepine', '5-(3-Dimethylaminopropyl)-10,11-dihydro-5H-dibenzo(b,f)azepine', 'DTXSID1043881', 'CHEBI:47499', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine', 'ORG-2463', 'CHEMBL11', '10,11-Dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)propyl)-', 'N-(.gamma.-Dimethylaminopropyl)iminodibenzyl', 'DTXCID9023881', '5,e)azepine', '5,e]azepine', '5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)propyl)-10,11-dihydro-', 'NSC169866', 'NCGC00015563-07', 'Imipramina [Italian]', 'IMIPRAMINE [INN]', 'Tofranil (TN)', '10,11-Dihydro-5-(3-(dimethylamino)propyl)-5H-dibenz[b,f]azepine', '3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-', 'Imipraminum (INN-Latin)', 'Imipramina (INN-Spanish)', 'Imipramine [INN:BAN]', 'N,N-Dimethyl-10,11-dihydro-5H-dibenzo[b,f]azepine-5-propanamine-2,8-D2', 'IMIPRAMINE (MART.)', 'IMIPRAMINE [MART.]', 'IMIPRAMINE-D3 HYDROCHLORIDE 98 ATOM % D', '2241983-10-6', '3-(10,11-dihydro-5h-dibenz[b,f]azepin-5-yl)propyldimethylamine', '5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine', 'CAS-50-49-7', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine;3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine', 'Janimine (hydrochloride)', 'Tofranil (hydrochloride)', 'CAS-113-52-0', 'TRIMIPRAMINE MALEATE IMPURITY D (EP IMPURITY)', 'TRIMIPRAMINE MALEATE IMPURITY D [EP IMPURITY]', '5H-Dibenz(b, 5-(3-(dimethylamino)propyl)-10,11-dihydro-', '5H-Dibenz[b, 5-[3-(dimethylamino)propyl]-10,11-dihydro-', 'Tofranil base', '10,11-dihydro-N,N-dimethyl-5H-dibenz(b,f)azepine-5-propanamine', '3-(5H-DIBENZO(B,F)AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE', '3-(10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N-dimethylpropan-1-amine', '5H-Dibenz[b,f]azepine, 5-[3-(dimethylamino)propyl]-10,11-dihydro-', 'IXX', 'Imizin (Salt/Mix)', 'Imavate (Salt/Mix)', 'Imizine (Salt/Mix)', 'Surplix (Salt/Mix)', 'Eupramin (Salt/Mix)', 'Imizinum (Salt/Mix)', 'Tofranil (Salt/Mix)', 'Spectrum_000915', 'IMIPRAMINE [MI]', 'Psychoforin (Salt/Mix)', 'Prestwick0_000072', 'Prestwick1_000072', 'Prestwick2_000072', 'Prestwick3_000072', 'SK-Pramine (Salt/Mix)', 'Spectrum2_000990', 'Spectrum3_000466', 'Spectrum4_000016', 'Spectrum5_000864', 'IMIPRAMINE [HSDB]', 'Lopac-I-7379', 'IMIPRAMINE [VANDF]', 'IMIPRAMINE [WHO-DD]', 'Lopac0_000702', 'Oprea1_200908', 'SCHEMBL34282', 'BSPBio_000283', 'BSPBio_002172', 'GTPL357', 'KBioGR_000391', 'KBioSS_001395', 'BIDD:GT0116', 'DivK1c_000559', 'SPBio_001059', 'SPBio_002204', 'G-22355 (Salt/Mix)', 'BPBio1_000313', 'HY-B1490A', 'KBio1_000559', 'KBio2_001395', 'KBio2_003963', 'KBio2_006531', 'KBio3_001392', 'N06AA02', 'NINDS_000559', 'HMS2089G08', 'Tox21_110174', 'BDBM50010859', 'CCG-36485', 'MFCD31699979', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine', 'AKOS016010320', 'Tox21_110174_1', 'DB00458', 'SDCCGSBI-0050680.P005', 'IDI1_000559', 'MRF-0000592', 'NCGC00015563-01', 'NCGC00015563-02', 'NCGC00015563-03', 'NCGC00015563-04', 'NCGC00015563-05', 'NCGC00015563-06', 'NCGC00015563-08', 'NCGC00015563-09', 'NCGC00015563-10', 'NCGC00015563-11', 'NCGC00015563-13', 'NCGC00015563-25', 'NCGC00024253-03', 'NCGC00024253-04', '5-(3-Dimethylaminopropyl)-10,f)azepine', 'SY246340', 'Trimipramine maleate impurity, imipramine-', 'SBI-0050680.P004', 'WLN: T C676 BN&T&J B3N1&1', '5-(3-(Dimethylamino)propyl)-10,f)azepine', 'AB00053486', 'CS-0013621', 'FT-0670319', 'FT-0697093', 'NS00008106', '5H-Dibenz[b, 10,11-dihydro-N,N-dimethyl-', 'C07049', 'D08070', 'EN300-708790', 'Q58396', 'AB00053486-15', 'AB00053486_16', 'AB00053486_17', '1-(3-Dimethylaminopropyl)-4,3,6,7-dibenzazepine', 'L000739', 'W-109253', 'BRD-K38436528-003-05-5', 'BRD-K38436528-003-15-4', '5H-Dibenz(b, 10,11-dihydro-5-(3-(dimethylamino)propyl)-', 'CLOMIPRAMINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'TRIMIPRAMINE MALEATE IMPURITY, IMIPRAMINE-(USP IMPURITY)', 'TRIMIPRAMINE MALEATE IMPURITY, IMIPRAMINE- [USP IMPURITY]', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine #', '(3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine', '(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine', 'InChI=1/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H', 'Imipramine (hydrochloride)', '113-52-0', 'imipramine', 'Imipramine (hydrochloride)', '113-52-0']"	280.193949	3.004360000000001	positive	mcedrug	pluskal_fda_drugs_5005_B14_id
YJGVMLPVUAXIQN-XVVDYKMHSA-N	YJGVMLPVUAXIQN	COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC	COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	podophyllotoxin	"['podophyllotoxin', 'Podofilox', '518-28-5', 'Condylox', 'Condyline', '(-)-Podophyllotoxin', 'Podophyllotoxin 7', 'Podophyllinic acid lactone', 'Wartec', 'Warticon', 'Podofilm', 'Podofilox [USAN]', 'Podophilox', 'CCRIS 565', 'HSDB 7238', 'EINECS 208-250-4', 'NSC 24818', 'NSC-24818', 'DTXSID3045645', 'UNII-L36H50F353', 'CHEBI:50305', 'AI3-50456', 'NSC24818', 'CHEMBL61', 'MFCD00075290', '(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one', '(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one', 'L36H50F353', 'MLS000069495', ""(5R,5aR,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one"", ""(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one"", ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-"", 'DTXCID1025645', 'Podofilox (USAN)', 'NCGC00022001-05', 'Podophyllum', 'SMR000059121', '(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one', ""(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", 'Podocon-25', 'PODOPHYLLOTOXIN (MART.)', 'PODOPHYLLOTOXIN [MART.]', 'PODOPHYLLOTOXIN (EP MONOGRAPH)', 'PODOPHYLLOTOXIN [EP MONOGRAPH]', ""(5R,5aR,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one"", ""9-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5ah)-one"", 'SR-05000001749', 'MLS002702981', 'Podofillina', 'Podophylotoxin', 'Mayapple isolate', 'Condylox (TN)', ""(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6(5aH)-one"", ""9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO(3',4':6,7)NAPHTHO(2,3-D)(1,3)DIOXOL-6(5AH)-ONE"", 'CAS-518-28-5', 'Podophyllotoxin,(S)', 'Prestwick_1018', 'Podofillina [Italian]', 'Podophyllotoxin (BAN)', 'Podophyllotoxin, 95%', 'Spectrum_000199', 'PODOFILOX [HSDB]', 'Opera_ID_1397', 'Prestwick0_000782', 'Prestwick1_000782', 'Prestwick2_000782', 'Prestwick3_000782', 'Spectrum2_000878', 'Spectrum4_000592', 'Spectrum5_001368', 'PODOFILOX [VANDF]', 'UPCMLD-DP035', 'PODOPHYLLOTOXIN [MI]', 'SCHEMBL42243', 'BSPBio_000884', 'BSPBio_002352', 'KBioGR_001084', 'KBioSS_000679', 'MLS001148204', 'MLS002172467', 'MLS006010754', 'MLS006011412', 'BIDD:GT0123', 'DivK1c_000292', 'UNII-16902YVY2B', 'SPBio_000955', 'SPBio_002823', 'BPBio1_000974', 'CCRIS 4391', 'PODOFILOX [ORANGE BOOK]', 'PODOPHYLLOTOXIN [WHO-DD]', 'UPCMLD-DP035:001', 'UPCMLD-DP035:002', 'BCBcMAP01_000165', 'HMS500O14', 'KBio1_000292', 'KBio2_000679', 'KBio2_003247', 'KBio2_005815', 'AMY2648', 'NINDS_000292', '16902YVY2B', 'HMS1570M06', 'HMS2093P16', 'HMS2097M06', 'HMS2235A23', 'HMS3259J19', 'HMS3714M06', 'Pharmakon1600-02300332', 'BCP24085', ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-, (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.,9.ALPHA.))-"", 'Podophyllotoxin, analytical standard', 'EINECS 232-546-2', 'Tox21_110874', 'Tox21_202922', 'B18-5C', 'BDBM50035218', 'CCG-39894', 'NSC759591', 'AKOS000265559', 'Tox21_110874_1', 'AC-1656', 'CS-1185', 'DB01179', 'KS-1281', 'NC00675', 'ND-1185', 'NSC-759591', 'SDCCGMLS-0066888.P001', 'IDI1_000292', 'SMP1_000243', 'NCGC00022001-03', 'NCGC00022001-07', 'NCGC00022001-08', 'NCGC00022001-09', 'NCGC00022001-10', 'NCGC00022001-11', 'NCGC00022001-13', 'NCGC00022001-14', 'NCGC00260468-01', ""(5R,9R,5aR,8aR)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,9,5a,8a-pentahydro-2H -isobenzofurano[5',6'-2,1]benzo[4,5-d]1,3-dioxolan-6-one"", ""1,3,3a,4,9,9a-Hexahydro-9-hydroxy-6,7-(methylenedioxy)-4-(3',4',5'-trimethoxyphenyl)benz(f)isobenzofuran-3-one"", 'HY-15552', 'NCI60_001981', 'RD4-6269', '1ST000573', 'NS00094687', 'P1771', 'EN300-52746', 'D05529', 'P-6980', 'A828801', 'Q421193', 'SR-01000003030', 'SR-01000003030-3', 'SR-05000001749-1', 'SR-05000001749-2', 'BRD-K47869605-001-05-6', 'BRD-K47869605-001-18-9', 'Z759291658', '(5R,5aR,8aR,9R)-5,8,8a,9-tetrahydro-9-hdroxy-5-(3,4,5-trimethoxyphenyl)furo-', '(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0?,?.0??,??]hexadeca-1(9),2,7-trien-12-one', '(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one', '(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one', '(5R,5aR,8aR,9R)-5-oxidanyl-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one', ""1-hydroxy-2-hydroxymethyl-6,7-methylenedioxy-4-(3',4',5'-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthal ene-3-carboxylic acid lactone"", '11016-28-7', ""5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]"", ""Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]-"", 'Naphtho[2,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl-, .gamma.-lactone', 'podophyllotoxin', 'Podofilox', '518-28-5']"	414.131468	-0.0669799999999991	both	mcedrug	pluskal_fda_drugs_5005_B14_id
UUQMNUMQCIQDMZ-UHFFFAOYSA-N	UUQMNUMQCIQDMZ	CNCCc1ccccn1	CNCCc1ccccn1	betahistine	['betahistine', '5638-76-6', '2-(2-METHYLAMINOETHYL)PYRIDINE', 'Vasomotal', 'N-methyl-2-(pyridin-2-yl)ethanamine', 'Serc base', '2-Pyridineethanamine, N-methyl-', 'N-Methyl-2-pyridineethanamine', 'PT 9 base', '2-[2-(Methylamino)ethyl]pyridine', 'Sinmenier (free base)', 'N-methyl-2-pyridin-2-ylethanamine', 'Betahistina', 'Betahistinum', 'Serc', 'N-Methyl-2-pyridineethylamine', 'methyl[2-(pyridin-2-yl)ethyl]amine', '2-(2-(Methylamino)ethyl)pyridine', '[2-(2-Pyridyl)ethyl]methylamine', 'Pyridine, 2-(2-methylaminoethyl)-', 'NSC 42617', 'Betahistine hydrochloride', 'Betahistine free base', '5638-76-6 (free base)', '(2-(2-Pyridyl)ethyl)methylamine', '2-(beta-Methylaminoethyl)pyridine', 'Pyridine, 2-[2-(methylamino)ethyl]-', 'N-Methyl-N-(2-pyridin-2-ylethyl)amine', 'CHEMBL24441', 'CHEBI:35677', 'beta-Histine', 'X32KK4201D', 'Betahistine (INN)', 'N-Methyl-2-(2-pyridinyl)ethanamine', 'NSC-42617', 'N-Methyl-2-(pyridin-2-yl)ethan-1-amine', 'BETAHISTINE [INN]', 'PYRIDINE, 2-(2-(METHYLAMINO)ETHYL)-', 'Betaistina [DCIT]', 'Betaistina', 'Betahistine [INN:BAN]', 'Betahistinum [INN-Latin]', 'Betahistina [INN-Spanish]', 'EINECS 227-086-4', 'N-Methyl-N-beta-(2-pyridyl)ethylamine', 'BRN 0112294', 'N-Methyl-N-[2-(2-pyridyl)ethyl]amine', 'Vestibo', 'UNII-X32KK4201D', 'Ethyl nipicotate', '.beta.-Histine', 'Vestibo (TN)', 'HISTALEAN', 'Methyl-(2-pyridin-2-yl-ethyl)-amine', 'Spectrum_000274', 'BETAHISTINE [MI]', 'Betahistine dihdrochloride', 'Prestwick0_000543', 'Prestwick1_000543', 'Prestwick2_000543', 'Prestwick3_000543', 'Spectrum2_001191', 'Spectrum3_001735', 'Spectrum4_000254', 'Spectrum5_001393', 'BETAHISTINE [VANDF]', 'EC 227-086-4', '2-(methylaminoethyl)pyridine', 'BETAHISTINE [MART.]', '(2-Methylaminoethyl)pyridine', 'BETAHISTINE [WHO-DD]', 'BSPBio_000585', 'BSPBio_003410', 'KBioGR_000688', 'KBioSS_000754', 'methyl(2-pyridinyl)ethylamine', 'MLS000028903', 'DivK1c_000602', 'SCHEMBL125582', 'SPBio_001261', 'SPBio_002506', 'BPBio1_000645', 'cid_203875', 'OBE101', 'DTXSID3022665', '2-(2(methylamino)ethyl)pyridine', '2-(2-methylaminoethyl) pyridine', 'BDBM96589', 'GTPL11937', 'KBio1_000602', 'KBio2_000754', 'KBio2_003322', 'KBio2_005890', 'KBio3_002630', 'EX-A921', 'NINDS_000602', '2-(2-methylamino-ethyl)-pyridine', 'HMS3886O12', 'BCP16849', 'HY-B0524', 'Methyl-(2-pyridin-2-ylethyl)amine', 'N-methyl-2-pyridin-2-ylethaneamine', 'NSC42617', 'AKOS BBS-00002883', '2-(.beta.-Methylaminoethyl)pyridine', '2-[2-(N-methylamino)ethyl]pyridine', 'AR1013', 'methyl-(2-pyridin-2-yl-ethyl)amine', 'MFCD00006362', 's5619', 'AKOS000255727', 'N-methyl-2-(pyridine-2-yl)ethanamine', '2-(2-Methylaminoethyl)pyridine, 97%', 'CCG-266132', 'DB06698', 'N-Methyl-2-(2-pyridinyl)ethanamine #', 'PS-4217', 'SB17406', 'SB37365', 'IDI1_000602', 'NCGC00093362-02', 'NCGC00093362-03', 'N-Methyl-N-.beta.-(2-pyridyl)ethylamine', 'SMR000059096', 'SBI-0051588.P003', 'AB00053577', 'CS-0009496', 'NS00006018', 'EN300-17834', 'D07522', 'methyl-[2-(2-pyridyl)ethyl]amine;hydrochloride', 'AB00053577_12', 'AB00053577_13', 'N-methyl-2-(2-pyridinyl)ethanamine;hydrochloride', 'N-methyl-2-pyridin-2-yl-ethanamine;hydrochloride', 'Q368995', 'Q-200707', 'BRD-K91315211-300-02-4', 'BRD-K91315211-334-02-3', 'F2158-0901', 'betahistine', 'Betahistine', '5638-76-6']	136.100048	0.7887899999999999	positive	mcedrug	pluskal_fda_drugs_5005_B14_id
ZKFQEACEUNWPMT-UHFFFAOYSA-N	ZKFQEACEUNWPMT	CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1	CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1	Azelnidipine	['Azelnidipine', '123524-52-7', '3-(1-Benzhydrylazetidin-3-yl) 5-isopropyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Calblock', 'Azelnidipine [INN]', 'CS 905', 'CS-905', 'RS-9054', 'PV23P19YUG', 'DTXSID3020120', 'MFCD00865803', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-AMINO-1,4-DIHYDRO-6-METHYL-4-(3-NITROPHENYL)-, 3-[1-(DIPHENYLMETHYL)-3-AZETIDINYL] 5-(1-METHYLETHYL) ESTER', 'NCGC00167436-01', 'NCGC00167436-02', '2-Amino-1,4-dihydro-6-methyl-4-(3 nitrophenyl)-3,5-pyridinedicarboxylic acid 3-[1-(diphenylmethyl)-3-azetidinyl] 5-(1-methylethyl) ester', 'DTXCID50120', 'CAS-123524-52-7', 'C33H34N4O6', 'UNII-PV23P19YUG', 'CCRIS 8650', 'Calblock (TN)', 'AZELNIDIPINE [MI]', 'AZELNIDIPINE [JAN]', 'Azelnidipine (JP17/INN)', 'SCHEMBL49021', 'AZELNIDIPINE [MART.]', '3,5-Pyridinedicarboxylic acid, 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-(1-(diphenylmethyl)-3-azetidinyl) 5-(1-methylethyl) ester, (+-)-', 'AZELNIDIPINE [WHO-DD]', 'CHEMBL1275868', 'CHEBI:31247', 'ZKFQEACEUNWPMT-UHFFFAOYSA-N', 'BCPP000357', 'HMS3651D18', 'HMS3885M05', 'AMY22122', 'HY-B0023', 'Tox21_112440', 's3053', 'AKOS015841674', 'Tox21_112440_1', 'AC-2151', 'BCP9000370', 'CCG-270140', 'CS-0949', 'DB09230', 'KS-1248', 'PB24693', 'Azelnidipine, >=98% (HPLC), powder', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-amino-6-methyl-4-(3-nitrophenyl)-, 3-(1-(diphenylmethyl)-3-azetidinyl) 5-(1-methylethyl) ester, (+-)-', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-amino-6-methyl-4-(3-nitrophenyl)-, 3-(1-(diphenylmethyl)-3-azetidinyl)-5-(1-methylethyl) esster, (+-)-', '3-(1-(Diphenylmethyl)-3-azetidinyl) 5-isopropyl (+-)-2-amino-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '3-[1-(diphenylmethyl)azetidin-3-yl] 5-(1-methylethyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'SW219236-1', 'D01145', 'AB01565841_02', 'A805113', 'SR-01000944916', 'Q-200664', 'Q4832365', 'SR-01000944916-1', '(+/-)-2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester', '2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl)ester 5-isopropyl ester', '2-Amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-[1-(Diphenylmethyl)-3-azetidinyl] 5-Isopropyl Ester', '3-(1-(DIPHENYLMETHYL)-3-AZETIDINYL) 5-ISOPROPYL (+/-)-2-AMINO-1,4-DIHYDRO-6-METHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '3-[1-(Diphenylmethyl)-3-azetidinyl] 5-Isopropyl 2-Amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', 'O3-(1-benzhydrylazetidin-3-yl) O5-isopropyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;Azelnidipine', 'Azelnidipine', 'Azelnidipine', '123524-52-7']	582.247835	4.149760000000002	both	mcedrug	pluskal_fda_drugs_5005_B15_id
MKJIEFSOBYUXJB-UHFFFAOYSA-N	MKJIEFSOBYUXJB	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21	TETRABENAZINE	['TETRABENAZINE', '58-46-8', '718635-93-9', 'Nitoman', 'Rubigen', 'Tetrabenzaine', 'Tetrabenazine Racemate', 'Tetrabenzine', 'Tetrabenazinum', 'tetra Benazin', 'Xenazine', 'Tetrabenazine (Racemate)', 'Tetrabenazinum [INN-Latin]', '3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one', 'Tetrabenazina [INN-Spanish]', 'Revocon', 'Ro 1-9569', 'Ro 1-9569 Racemate', 'Tetrabenazina', 'NSC 169886', '9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one', 'CHEBI:64028', 'Ro-19569', 'NSC-169886', 'Deutetrabenazine', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one', 'MLS003106727', 'Ro 1-9569/12', 'CHEMBL117785', 'MFCD00042740', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine', '2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', '9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', 'RO-1-9569', 'EINECS 200-383-6', 'UNII-Z9O08YRN8O', '2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine', 'BRN 0040090', 'Tetrabenazinum (INN-Latin)', '1,2,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one', '2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-', 'Tetrabenazina (INN-Spanish)', '1,3,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one', 'AI3-52046', '(-)-tetrabenazine', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-2H-benzoquinolizine', '2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', 'Xenazine (TN)', 'SMR000718664', 'Nitoman (TN)', '5-21-13-00178 (Beilstein Handbook Reference)', 'TETRABENAZINE (MART.)', 'WLN: T B666 DV GNTT&J E1Y1&1 LO1 MO1', 'TETRABENAZINE (USP-RS)', 'HSDB 8412', 'Tetrabenazin', 'DTXCID001476353', '2-Oxo-3-isobutyl-9,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine', '2-Oxo-3-isobutyl-9,3,4,6,7,11.beta.-hexahydro-2H-benzoquinolizine', '1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one', '1,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine', '2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-', '2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', '9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'NCGC00160421-01', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'Tetrabenazine- Bio-X', 'Tetrabenazinum (Latin)', 'Nitoman;Ro 1-9569', 'Tetrabenazine (JAN/INN)', 'TimTec1_002217', '1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-Benzo[a]quinolizin-2-one', 'Oprea1_264344', 'SCHEMBL62026', 'MLS001249426', 'MLS001249497', 'CHEBI:9467', 'GTPL4834', 'HY-B0590A', 'N07XX06', 'DTXSID501127442', 'HMS1540E17', 'HMS2966E06', 'HMS3263I14', 'HMS3430F03', 'HMS3884E10', 'Tetrabenazine (Nitoman, Xenazine)', 'BCP15831', 'BCP24156', 'EX-A2361', 'Tox21_501086', 'BDBM50017701', 'MFCD08461052', 'MFCD11519951', 'NSC169886', 'NSC172187', 's1789', 'AKOS001681311', 'AKOS016347602', 'CCG-118217', 'CS-5700', 'DB04844', 'LP01086', 'NSC-172187', 'PB21652', 'PB25061', 'PB38735', 'SB49797', 'SDCCGSBI-0633786.P001', '9,10-Dimethoxy-1,3,4,6,7,11b-hexahydro-3-isobutyl-2H-benzo[a]quinolizin-2-one', 'NCGC00160421-02', 'NCGC00160421-06', 'NCGC00261771-01', 'AS-35785', 'BT164463', 'SY055407', 'SY333387', 'FT-0674921', 'FT-0700948', 'FT-0771873', 'FT-0772314', 'NS00008216', 'D08575', 'EN300-122639', 'A856325', 'A917912', 'Q413050', 'SR-01000833864', 'SR-01000833864-4', 'BRD-A47564106-001-01-8', 'Z1544404943', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7,11b-hexahydro-2H-benzo(a)quinolizine', '2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7, 11b-hexahydro-3-isobutyl-9,10-dimethoxy-,', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one #', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-pyrido[2,1-a]isoquinolin-2-one', '3-isobutyl-9-,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzo[a]quinolizin-2-one', '(3RS,11bRS)-9,10-Dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-pyrido(2,1-a)isoquinolin-2(11bH)-one', 'rac-(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'Tetrabenazine (3r,11br)-rel-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2h-benzo[a]quinolizin-2-one', 'TETRABENAZINE', 'Tetrabenazine', '58-46-8']	317.199094	2.20386	positive	mcedrug	pluskal_fda_drugs_5005_B15_id
FINHMKGKINIASC-UHFFFAOYSA-N	FINHMKGKINIASC	Cc1c(C)nc(C)c(C)n1	Cc1c(C)nc(C)c(C)n1	2,3,5,6-Tetramethylpyrazine	['2,3,5,6-Tetramethylpyrazine', 'TETRAMETHYLPYRAZINE', '1124-11-4', 'Ligustrazine', 'Pyrazine, tetramethyl-', 'Bs factor', 'Tetrapyrazine', 'Tetramethylpyrazin', 'Chuanxiongzine', 'Liqustrazine', 'Ligustizine', '2,3,5,6-Tetramethyl pyrazine', 'chuanxingzine', 'FEMA No. 3237', '2,3,5,6,-Tetramethyl-1,4-pyrazine', 'MFCD00006146', 'V80F4IA5XG', 'MLS000069594', 'DTXSID6047070', 'FEMA 3237', 'Pyrazine, 2,3,5,6-tetramethyl-', 'NSC-36080', 'NSC-46451', 'SMR000059042', '2,5,6-Tetramethylpyrazine', 'TMPZ', 'EINECS 214-391-2', 'NSC 36080', 'NSC 46451', 'UNII-V80F4IA5XG', '2,3,5,6-Tetramethylpyrazine (natural)', 'Ligustrazin', 'CHUANXIONGQIN', 'Opera_ID_849', 'TMP?', 'SCHEMBL77624', 'LIGUSTRAZINE [WHO-DD]', 'CHEMBL303697', '2,3,5,6-Tetramethyl-pyrazine', 'DTXCID4027070', 'FINHMKGKINIASC-UHFFFAOYSA-', 'CHEBI:133246', 'Pyrazine, 2,3,5,6-tetramethyl', 'HMS2235K03', 'HMS3371J08', 'HY-N0264', 'NSC36080', 'NSC46451', 'Tox21_302313', 's3956', '2,3,5,6-Tetramethylpyrazine, 98%', 'AKOS003398567', 'CCG-207974', 'CS-W023183', 'NCGC00247063-01', 'NCGC00256097-01', 'AC-10515', 'AC-34076', 'AS-13206', 'SY011353', 'CAS-1124-11-4', '2,3,5,6-TETRAMETHYLPYRAZINE [FCC]', 'AM20070299', 'FT-0609443', 'NS00013238', 'T0972', '2,3,5,6-TETRAMETHYLPYRAZINE [FHFI]', '2,3,5,6-Tetramethylpyrazine, >=98%, FG', 'EN300-113945', 'F11202', '2,3,5,6-Tetramethylpyrazine, analytical standard', 'A802574', 'AC-907/25014219', 'Q-100069', '2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG', 'Q11319317', 'Z1741976694', '2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%', 'InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3', '2,3,5,6-Tetramethylpyrazine', 'Ligustrazine', '1124-11-4']	136.100048	1.49144	positive	mcedrug	pluskal_fda_drugs_5005_B15_id
RNOAOAWBMHREKO-QFIPXVFZSA-N	RNOAOAWBMHREKO	C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1	C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1	Zanubrutinib	['Zanubrutinib', '1691249-45-2', 'Brukinsa', 'BGB-3111', 'AG9MHG098Z', 'Zanubrutinib [INN]', 'Zanubrutinib [USAN]', 'BGB3111', 'UNII-AG9MHG098Z', '1691249-45-2 (S-isomer)', '(7S)-2-(4-Phenoxyphenyl)-7-(1-(prop-2-enoyl)piperidin-4-yl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide', '(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide', '(7S)-2-(4-PHENOXYPHENYL)-7-[1-(PROP-2-ENOYL)PIPERIDIN-4-YL]-4H,5H,6H,7H-PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE', '(S)-7-(1-Acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Pyrazolo(1,5-a)pyrimidine-3-carboxamide, 4,5,6,7-tetrahydro-7-(1-(1-oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-, (7S)-', 'compound 27b (US9447106)', 'compound 27b [US9447106]', '(7S)-4,5,6,7-Tetrahydro-7-[1-(1-oxo-2-propen-1-yl)-4-piperidinyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'zanubrutinibum', 'Brukinsa (TN)', '(7S)-2-(4-Phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide', '(S)-7-(1-acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide', 'BTK-InhB', 'ZANUBRUTINIB [MI]', 'Zanubrutinib (USAN/INN)', 'Zanubrutinib [USAN:INN]', 'BGB-3111(Zanubrutinib)', 'Zanubrutinib (BGB-3111)', 'ZANUBRUTINIB [WHO-DD]', 'GTPL9861', 'CHEMBL3936761', 'SCHEMBL17842597', 'BDBM250082', 'C27H29N5O3', 'DTXSID701026208', 'ZANUBRUTINIB [ORANGE BOOK]', 'BCP29110', 'EX-A3602', 'NSC823807', 's8791', 'AKOS032944849', 'AT18252', 'DB15035', 'HY-101474A', 'NSC-823807', 'US9447106, 27b (peak 2)', 'BS-15529', 'BZ168474', 'PD077832', 'CS-0021869', 'D11422', 'BGB-3111; BGB 3111; BGB3111', 'A934931', 'EN300-22831096', '1651179-04-2', '7-(1-acryloyl-4-piperidinyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide', 'Zanubrutinib', 'Zanubrutinib', '1691249-45-2']	471.22704	2.4824400000000004	both	mcedrug	pluskal_fda_drugs_5005_B15_id
UXQDWARBDDDTKG-UHFFFAOYSA-N	UXQDWARBDDDTKG	CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2	CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2	Tromantadine	['Tromantadine', '53783-83-8', 'Tromantadine [INN:DCF]', 'N-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]acetamide', 'H191JFG8WA', 'N-1-Adamantyl-2-(2-(dimethylamino)ethoxy)acetamide', 'Tromantadine (INN)', 'TROMANTADINE [INN]', 'Tromantadinum [Latin]', 'tromantadin', 'Tromantadina', 'Tromantadinum', 'Tromantadinum [INN-Latin]', 'Tromantadina [INN-Spanish]', 'N-1-Adamantyl-2-[2-(dimethylamino)ethoxy]acetamide', 'EINECS 258-770-0', 'UNII-H191JFG8WA', 'N-(Adamantan-1-yl)-2-(2-(dimethylamino)ethoxy)acetamide', 'N-(adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]acetamide', 'N-1-Adamantyl-2-((2-dimethylamino)ethoxy)acetamide', 'TROMANTADINE [II]', 'TROMANTADINE [MI]', '2-(2-(Dimethylamino)ethoxy)-N-tricyclo(3.3.1.13,7)dec-1-ylacetamide', 'N-(Tricyclo(3.3.1.1(3,7))decyl)-2-(2-dimethylaminoethoxy)acetamid', 'Acetamide, 2-(2-(dimethylamino)ethoxy)-N-tricyclo(3.3.1.13,7)dec-1-yl-', 'SCHEMBL148486', 'TROMANTADINE [WHO-DD]', 'N-(1-adamantyl)-2-(2-dimethylaminoethyloxy)acetamide', 'CHEMBL3085149', 'CHEMBL3989506', 'DTXSID00202062', 'CHEBI:135163', 'HY-U00124', '2-(2-(Dimethylamino)ethoxy)-N-tricyclo(3.3.1.1(3,7))dec-1-ylacetamide', 'AKOS030573341', 'CS-7161', 'DB13288', 'NS00005906', 'D07199', 'EN300-22285451', 'Q4463719', 'Tromantadine (hydrochloride)', '41544-24-5', 'Tromantadine', 'Tromantadine (hydrochloride)', '41544-24-5']	280.215078	1.6495999999999993	positive	mcedrug	pluskal_fda_drugs_5005_B15_id
DJBNUMBKLMJRSA-UHFFFAOYSA-N	DJBNUMBKLMJRSA	O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1	O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1	flecainide	['flecainide', '54143-55-4', 'Flecaine', 'N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'Tambocor', 'Flecainida', 'Flecainidum', '(+-)-Flecainide', 'Flecainidum [INN-Latin]', 'Flecainida [INN-Spanish]', 'CCRIS 313', 'Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-', 'N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'Flecainide (INN)', 'Apocard', 'NSC-719273', 'UNII-K94FTS1806', 'DTXSID8023054', 'CHEBI:75984', 'K94FTS1806', 'THN-102 COMPONENT FLECAINIDE', 'CHEMBL652', 'N-(2-Piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'DTXCID403054', 'THN102 COMPONENT FLECAINIDE', 'MFCD00864713', 'NSC 719273', 'NCGC00015443-06', 'FLECAINIDE [INN]', 'Flecainidum (INN-Latin)', 'N-[(piperidin-2-yl)methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'Flecainida (INN-Spanish)', 'Flecainide [INN:BAN]', 'C17H20F6N2O3', 'CAS-54143-55-4', '(+/-)-flecainide', 'NSC719273', 'FLECAINIDE [MI]', 'Prestwick0_000735', 'Prestwick1_000735', 'Prestwick2_000735', 'Prestwick3_000735', 'FLECAINIDE [VANDF]', 'FLECAINIDE [WHO-DD]', 'Lopac0_000546', 'SCHEMBL14970', 'BSPBio_000690', 'BSPBio_001317', 'KBioGR_000037', 'KBioSS_000037', 'SPBio_002629', 'BPBio1_000760', 'GTPL2560', 'BCBcMAP01_000189', 'KBio2_000037', 'KBio2_002605', 'KBio2_005173', 'KBio3_000073', 'KBio3_000074', 'C01BC04', 'Bio1_000375', 'Bio1_000864', 'Bio1_001353', 'Bio2_000037', 'Bio2_000517', 'HMS1791B19', 'HMS1989B19', 'HMS2089E17', 'BCP24373', 'Tox21_110151', 'BDBM50131434', 'N-(piperidin-2-ylmethyl)-2,5-bis[(2,2,2-trifluoroethyl)oxy]benzamide', 'NSC782306', 'AKOS015962192', 'Tox21_110151_1', 'CCG-204636', 'CS-W011666', 'DB01195', 'HY-W010950', 'NSC-782306', 'SB19141', 'IDI1_033787', 'SMP1_000074', 'NCGC00015443-04', 'NCGC00015443-05', 'NCGC00015443-07', 'NCGC00015443-08', 'NCGC00015443-10', 'NCGC00015443-11', 'NCGC00015443-12', 'NCGC00015443-13', 'NCGC00015443-14', 'NCGC00015443-15', 'NCGC00015443-17', 'NCGC00025175-03', 'NCGC00025175-04', 'NCGC00025175-05', 'NCGC00025175-06', 'AC-16019', 'AC-31101', 'AS-71745', 'SY269348', 'AB00513907', 'FT-0630666', 'FT-0668551', 'FT-0668552', 'FT-0668553', 'NS00010512', 'C07001', 'D07962', 'EN300-144572', 'F18100', 'AB00384356-13', 'A870533', 'Q421381', 'BRD-A09472452-001-02-8', 'BRD-A09472452-015-03-6', 'BRD-A09472452-015-11-9', '2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)benzamide', '2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)-benzamide', 'N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide #', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide (Flecainide)', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide(Flecainide)', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide(Flecanide)', 'flecainide', 'Flecainide', '54143-55-4']	414.137812	2.46117	both	mcedrug	pluskal_fda_drugs_5005_B15_id
GVOUFPWUYJWQSK-UHFFFAOYSA-N	GVOUFPWUYJWQSK	CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1	CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1	cyclofenil	"['cyclofenil', '2624-43-3', 'Ondogyne', 'Ondonid', 'Sexovid', 'Cyclofenyl', 'Cyclopenil', 'Cyclophenyl', 'Fertodur', 'Rehibin', 'Sanocrisin', 'Sexadieno', 'Sexovar', 'Oginex', 'Neoclym', 'ICI 48213', '(Cyclohexylidenemethylene)bis(4,1-phenylene) diacetate', 'F 6066', ""4,4'-(Cyclohexylidenemethylene)diphenol diacetate ester"", '(Cyclohexylidenemethylene)-bis(4,1-phenylene) diacetate', 'H 3452', 'Cyclophenil', 'F-6066', 'ICI-48213', 'NSC-86464', 'Bis(p-hydroxyphenyl)cyclohexyldienemethane diacetate', 'DTXSID4022866', 'J468V64WZ1', 'CFN', ""4,4'-(Cyclohexylidenemethylene)bisphenol 1,1'-Diacetate"", 'NCGC00165767-02', '[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate', 'DTXCID002866', 'Ciclofenilo', 'Cyclofenilum', 'Cyclofenilum [INN-Latin]', 'Ciclofenilo [INN-Spanish]', 'NSC 86464', 'CAS-2624-43-3', 'Cyclofenil [INN:BAN:DCF:JAN]', 'EINECS 220-089-1', 'BRN 2014687', 'UNII-J468V64WZ1', 'AI3-52271', 'Phenol, 4-((4-(acetyloxy)phenyl)cyclohexylidenemethyl)-, acetate', 'Sexovid (TN)', 'p-Cresol, diacetate', 'Bis-(p-hydroxyphenyl)-cyclohexylidenemethane diacetate', '4-(Cyclohexylidenemethylene)-bis-phenol', 'Bis(p-acetoxyphenyl)cyclohexylidenemethane', 'CYCLOFENIL [MI]', 'Cyclofenil (JAN/INN)', 'CYCLOFENIL [INN]', 'CYCLOFENIL [JAN]', 'F6066', ""4,4'-(Cyclohexylidenmethylen)diphenyl diacetat"", 'CYCLOFENIL [MART.]', 'CYCLOFENIL [WHO-DD]', 'NCIOpen2_009345', 'SCHEMBL132246', '(Cyclohexylidenemethylene)bis(4,1-phenylene)diacetate', 'CHEMBL141305', '(cyclohexylidenemethanediyl)dibenzene-4,1-diyl diacetate', 'CHEBI:31446', 'BCP29796', ""Cyclofenil,4,4'-(Cyclohexylidenemethylene)bisphenol1,1'-diacetate"", 'NSC86464', 'Tox21_112259', 'BDBM50523931', 'MFCD00190153', 's5393', 'AKOS015900207', 'p-CRESOL, alpha-CYCLOHEXYLIDENE-alpha-(p-HYDROXYPHENYL)-, DIACETATE', 'Tox21_112259_1', 'CCG-268218', 'CS-W011816', 'DB13472', 'HY-W011100', 'NCGC00165767-01', 'NCGC00165767-03', 'NCGC00165767-04', 'AC-22576', 'AS-69834', 'Cyclofenil, >=98% (HPLC), white solid', 'bis-(p-acetoxyphenyl)-cyclohexylidenemethane', 'NS00021958', 'C74360', 'D01281', 'A877295', 'Cyclophenil; F 6066; F6066;F-6066;Ondogyne', 'Q513583', 'SR-01000944933', 'J-016345', 'SR-01000944933-1', 'BRD-K68996996-001-01-7', '4-{[4-(acetyloxy)phenyl](cyclohexylidene)methyl}phenyl acetate', 'cyclofenil', 'Cyclofenil', '2624-43-3']"	364.167459	4.268960000000003	positive	mcedrug	pluskal_fda_drugs_5005_B15_id
YREYLAVBNPACJM-UHFFFAOYSA-N	YREYLAVBNPACJM	CC(C)(C)NCC(O)c1ccccc1Cl	CC(C)(C)NCC(O)c1ccccc1Cl	tulobuterol	['tulobuterol', '41570-61-0', '2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol', 'Atenos', 'C-78 (free base)', '2-Chloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol', '591I9SU0F7', 'Chlibamol', 'Bremax', 'NSC-758643', 'Hokunalin (TN)', '2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol', '(+/-)-Tulobuterol', 'Tulobuterolum', '2-Chloro-alpha-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol', 'Tulobuterolum [INN-Latin]', '1-(2-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol', '1246820-75-6', '.alpha.-[(tert-Butylamino)methyl]-o-chlorobenzyl alcohol', 'Tulobuterol [INN:BAN:JAN]', 'UNII-591I9SU0F7', '.ALPHA.-((TERT-BUTYLAMINO)METHYL)-O-CHLOROBENZYL ALCOHOL', '2-tert-Butylamino-1-(2-chlorphenyl)ethanol', 'Atenos (TN)', 'HN 078', 'alpha-((tert-Butylamino)methyl)-o-chlorobenzyl alcohol', 'Spectrum_001648', 'TULOBUTEROL [MI]', 'Spectrum2_001616', 'Spectrum3_001900', 'Spectrum4_000206', 'Spectrum5_001285', 'TULOBUTEROL [INN]', 'TULOBUTEROL [JAN]', 'Tulobuterol (JP17/INN)', 'Lopac0_001149', 'BSPBio_003440', 'KBioGR_000811', 'KBioSS_002128', 'TULOBUTEROL [WHO-DD]', 'DivK1c_000712', 'SCHEMBL122692', 'SPBio_001651', 'CHEMBL1159717', 'DTXSID7048457', 'CHEBI:93856', 'KBio1_000712', 'KBio2_002128', 'KBio2_004696', 'KBio2_007264', 'KBio3_002943', 'NINDS_000712', 'HMS2090E11', 'HMS3715J21', 'AMY11155', 'HY-B1810', 'BDBM50421717', 'AKOS010122688', 'CCG-205223', 'DB12248', 'NSC 758643', 'SDCCGSBI-0051116.P004', 'IDI1_000712', 'NCGC00016034-02', 'NCGC00016034-03', 'NCGC00016034-09', 'NCGC00162354-01', 'AS-10998', 'CID 49849891', 'SBI-0051116.P003', 'Tulobuterol 1000 microg/mL in Acetonitrile', 'CS-0013856', 'NS00002191', 'VU0244437-2', 'D02151', 'EN300-718088', 'F17342', 'AB00053692-02', 'AB00053692_03', '2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol #', 'L013403', 'Q909353', 'Q-201905', 'SR-01000076165-4', 'BRD-A37441042-003-02-2', '2-Chloro-.alpha.-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol', 'Tulobuterol (hydrochloride)', '56776-01-3', 'tulobuterol', 'Tulobuterol (hydrochloride)', '56776-01-3']	227.107692	2.7067900000000007	positive	mcedrug	pluskal_fda_drugs_5005_B15_id
GUGOEEXESWIERI-UHFFFAOYSA-N	GUGOEEXESWIERI	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	terfenadine	"['terfenadine', '50679-08-8', 'Seldane', 'Ternadin', 'Triludan', 'Teldane', 'Allerplus', 'Teldanex', 'Aldaban', 'Terdin', 'Terfenadina', 'RMI 9918', 'RMI-9918', '1-(4-(tert-butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-ol', 'alpha-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', 'MDL-9918', 'MFCD00079622', 'NSC-665802', 'NSC-758627', 'alpha-(p-tert-Butylphenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', 'CHEMBL17157', '1-Piperidinebutanol, .alpha.-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-', 'MLS000028499', '7BA5G9Y06Q', 'CHEBI:9453', 'DTXSID2023642', 'Cyater', 'Terfen', '1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol', 'alpha-(4-(1,1-Dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', 'NCGC00016064-04', 'NCGC00016064-06', 'Terfenadinum', 'SMR000058260', 'Terfex', '1-(4-(tert-Butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)-piperidin-1-yl)butan-1-ol', 'Terfenadinum [INN-Latin]', 'Terfenadina [INN-Spanish]', 'DTXCID503642', '1-(4-tert-butylphenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-ol', 'MDL 9918', 'alpha-(4-[1,1-Dimethylethyl]phenyl)-4-[hydroxydiphenylmethyl]-1-piperidinebutanol', 'Seldane (TN)', 'HSDB 6508', 'SR-01000000104', 'EINECS 256-710-8', 'BRN 5857899', 'teraenadine', 'UNII-7BA5G9Y06Q', 'Terfenadin', '1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol', 'Terfenadine (JAN/USAN/INN)', 'Terfenadine,(S)', '1-PIPERIDINEBUTANOL, .ALPHA.-(4-(1,1-DIMETHYLETHYL)PHENYL)-4-(HYDROXYDIPHENYLMETHYL)-', 'Prestwick_460', '1-(4-tert-Butylphenyl)-4-(4-(alpha-hydroxybenzhydryl)piperidino)-butan-1-ol', ""1-(p-tert-Butylphenyl)-4-(4'-(alpha-hydroxydiphenylmethyl)-1'-piperidyl)butanol"", 'CAS-50679-08-8', '1-Piperidinebutanol, alpha-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-', 'Terfenadine [USAN:USP:INN:BAN:JAN]', 'Opera_ID_334', 'TERFENADINE [MI]', 'Prestwick0_000138', 'Prestwick1_000138', 'Prestwick2_000138', 'Prestwick3_000138', 'TERFENADINE [INN]', 'TERFENADINE [JAN]', '(.+/-.)-Terfenadine', 'TERFENADINE [HSDB]', 'TERFENADINE [USAN]', 'T 9652', 'TERFENADINE [VANDF]', 'SCHEMBL5152', 'TERFENADINE [MART.]', 'Lopac0_001213', 'Oprea1_343139', 'BSPBio_000216', 'TERFENADINE [WHO-DD]', 'MLS001148415', 'DivK1c_001011', 'SPBio_002155', 'BPBio1_000238', 'GTPL2608', 'HMS503K03', 'KBio1_001011', 'MDL-991', 'TERFENADINE [EP IMPURITY]', 'NINDS_001011', 'HMS1568K18', 'HMS2089I14', 'HMS2093I11', 'HMS2095K18', 'HMS2231N07', 'HMS3263D08', 'HMS3373J07', 'HMS3712K18', 'Pharmakon1600-01503708', 'TERFENADINE [EP MONOGRAPH]', 'HY-B1193', 'Tox21_110295', 'Tox21_110296', 'Tox21_501213', 'AC-928', 'BDBM50017376', 'NSC665802', 'NSC758627', 's4353', 'AKOS015962091', 'Tox21_110295_1', 'CCG-205287', 'CS-4800', 'DB00342', 'LP01213', 'NSC 665802', 'NSC 758627', 'SDCCGSBI-0051180.P004', '1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butan-1-ol', '1-[4-(1,1-dimethylethyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol', 'IDI1_001011', 'NCGC00016064-03', 'NCGC00016064-05', 'NCGC00016064-08', 'NCGC00016064-09', 'NCGC00016064-12', 'NCGC00016064-19', 'NCGC00089746-02', 'NCGC00089746-03', 'NCGC00089746-04', 'NCGC00261898-01', '( inverted exclamation markA)-Terfenadine', 'AC-15791', 'AS-75636', 'BT166253', 'NCI60_022784', 'SBI-0051180.P003', 'AB00052367', 'EU-0101213', 'FT-0630637', 'NS00006817', 'SW196677-3', 'T3977', 'BIM-0051180.0001', 'C07463', 'D00521', 'D82079', 'AB00052367-16', 'AB00052367_17', 'AB00052367_18', 'A828247', 'EN300-22527913', 'L000888', 'Q417909', '( inverted exclamation markA)-Terfenadine;MDL-991', 'SR-01000000104-2', 'SR-01000000104-4', 'SR-01000000104-7', 'BRD-A06352418-001-03-6', 'BRD-A06352418-001-15-0', 'Terfenadine, European Pharmacopoeia (EP) Reference Standard', 'Terfenadine, United States Pharmacopeia (USP) Reference Standard', '.alpha.-(p-tert-Butylphenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', '(+/-)1-(4-tert-butylphenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-ol', '(RS)-1-(4-tert-butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}-butan-1-ol', '.alpha.-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenyl-methyl)-1-piperidine butanol', '.alpha.-(4-(1,1-Dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', '?-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', '1-(4-tert-Butyl-phenyl)-4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl]-butan-1-ol', '1-(4-tert-Butylphenyl)-4-(4-[hydroxy(diphenyl)methyl]-1-piperidinyl)-1-butanol #', '1-(4-tert-butylphenyl)-4-[4-[hydroxy-di(phenyl)methyl]piperidin-1-yl]butan-1-ol', 'a-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', 'alpha-[4-(1,1-Dmethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol', '1-(4-tert-Butyl-phenyl)-4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl]-butan-1-ol(Terfenadine)', 'terfenadine', 'Terfenadine', '50679-08-8']"	471.31373	6.226960000000008	positive	mcedrug	pluskal_fda_drugs_5005_B16_id
LPEPZBJOKDYZAD-UHFFFAOYSA-N	LPEPZBJOKDYZAD	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	flufenamic acid	"['flufenamic acid', '530-78-9', 'Arlef', 'Fluphenamic acid', 'Nichisedan', 'Achless', '2-((3-(Trifluoromethyl)phenyl)amino)benzoic acid', 'N-(3-Trifluoromethylphenyl)anthranilic acid', 'Flufacid', 'Fullsafe', 'Lanceat', 'Paraflu', 'Plostene', 'Tecramine', 'Parlef', 'Parlif', 'Surika', 'Flufenaminsaeure', 'Reumajust A', 'Acido flufenamico', '2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid', 'Ristogen', 'Sastridex', 'Ansatin', 'Meralen', 'Fluore-200', 'CI 440', 'NSC-82699', 'ANT-1', ""3'-Trifluoromethyldiphenylamine-2-carboxylic acid"", 'Acide flufenamique', '2-[[3-(Trifluoromethyl)phenyl]amino]benzoic acid', 'CN-27,554', 'Acidum flufenamicum', 'Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-', 'TVX 916', 'INF 1837', 'C.I. 440', 'INF-1837', 'NSC 219007', 'Benzoic acid, 2-((3-(trifluoromethyl)phenyl)amino)-', '2-[3-(Trifluoromethyl)anilino]benzoic acid', 'N-(alpha,alpha,alpha-Trifluoro-m-tolyl)anthranilic acid', '2-((3-Trifluromethyl)phenyl)aminobenzoic acid', '2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID', 'N-(m-Trifluoromethylphenyl)-2-aminobenzoic acid', 'NSC-219007', '60GCX7Y6BH', '2-(3-Trifluoromethylanilino)benzoic Acid', 'CHEMBL23588', 'MLS000028563', 'DTXSID7023063', 'CHEBI:42638', 'N-[3-(Trifluoromethyl)phenyl]anthranilic acid', 'Saal-F', 'CI-440', 'NCGC00016490-06', 'CAS-530-78-9', 'CN-27554', 'SMR000059027', 'N-(3-Trifluoromethylphenyl)-anthranilic acid', 'WLN: QVR BMR CXFFF', 'FFA', 'DTXCID303063', 'Flufenamicacid', 'N-(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)anthranilic acid', 'Flufenaminsaeure [German]', 'Acido flufenamico [Italian]', 'FLF', 'CCRIS 5266', '2-[(3-Trifluromethyl)phenyl]aminobenzoic acid', 'N-[(3-Trifluoromethyl)phenyl]anthranilic acid', 'Acide flufenamique [INN-French]', 'Acido flufenamico [INN-Spanish]', 'Acidum flufenamicum [INN-Latin]', 'N-((m-Trifluoromethyl)phenyl)-2-aminobenzoic acid', 'N-[(m-Trifluoromethyl)phenyl]-2-aminobenzoic acid', 'N-[m-(Trifluoromethyl)phenyl]-2-aminobenzoic acid', 'SR-01000000241', 'EINECS 208-494-1', 'Anthranilic acid,.alpha.,.alpha.-trifluoro-m-tolyl)-', 'N-(.alpha.,.alpha.-Trifluoro-m-tolyl)anthranilic acid', 'UNII-60GCX7Y6BH', 'Flufenamic acid [USAN:INN:BAN:JAN]', 'BRN 1996069', 'flufenamic-acid', 'Prestwick_220', 'MFCD00002422', 'Arlef (TN)', 'Spectrum_001257', '1bm7', 'Opera_ID_578', 'Prestwick0_000203', 'Prestwick1_000203', 'Prestwick2_000203', 'Prestwick3_000203', 'Spectrum2_000789', 'Spectrum3_001273', 'Spectrum4_000102', 'Spectrum5_000686', 'EC 208-494-1', 'CBiol_001756', 'SCHEMBL17497', 'BSPBio_000185', 'BSPBio_001319', 'BSPBio_002866', 'CBDivE_012649', 'FLUFENAMIC ACID [MI]', 'KBioGR_000039', 'KBioGR_000424', 'KBioGR_002267', 'KBioSS_000039', 'KBioSS_001737', 'KBioSS_002268', '3-14-00-00905 (Beilstein Handbook Reference)', 'MLS001148610', 'DivK1c_000581', 'FLUFENAMIC ACID [INN]', 'FLUFENAMIC ACID [JAN]', 'SPECTRUM1501015', 'SPBio_000898', 'SPBio_002106', 'FLUFENAMIC ACID [USAN]', 'BPBio1_000205', 'GTPL2447', 'FLUFENAMIC ACID [MART.]', 'BCBcMAP01_000039', 'BDBM17636', 'HMS501N03', 'KBio1_000581', 'KBio2_000039', 'KBio2_001737', 'KBio2_002267', 'KBio2_002607', 'KBio2_004305', 'KBio2_004835', 'KBio2_005175', 'KBio2_006873', 'KBio2_007403', 'KBio3_000077', 'KBio3_000078', 'KBio3_002366', 'KBio3_002747', 'Anthranilic acid, N-(alpha,alpha,alpha-trifluoro-m-tolyl)-', 'FLUFENAMIC ACID [WHO-DD]', 'cMAP_000004', 'NINDS_000581', 'Bio1_000042', 'Bio1_000531', 'Bio1_001020', 'Bio2_000039', 'Bio2_000519', 'Flufenamic acid (JAN/USAN/INN)', 'GLXC-27023', 'HMS1361B21', 'HMS1568J07', 'HMS1791B21', 'HMS1921B21', 'HMS1989B21', 'HMS2089E07', 'HMS2092B09', 'HMS2095J07', 'HMS2232G24', 'HMS3371F01', 'HMS3402B21', 'HMS3652F06', 'HMS3712J07', 'HMS3885P15', 'Pharmakon1600-01501015', 'HY-B1221', 'NSC82699', 'Tox21_110452', 'Tox21_302111', 'CCG-40167', 'NSC219007', 'NSC757823', 's4268', 'AKOS000265536', 'Tox21_110452_1', 'CS-4811', 'DB02266', 'KS-1143', 'NSC-757823', 'IDI1_000581', 'IDI1_033789', 'NCGC00016490-01', 'NCGC00016490-02', 'NCGC00016490-03', 'NCGC00016490-04', 'NCGC00016490-05', 'NCGC00016490-07', 'NCGC00016490-08', 'NCGC00016490-09', 'NCGC00016490-10', 'NCGC00016490-12', 'NCGC00023200-03', 'NCGC00023200-04', 'NCGC00023200-05', 'NCGC00023200-06', 'NCGC00023200-07', 'NCGC00255175-01', 'CN-27544', 'SBI-0051633.P002', '2-[3-(trifluoromethyl)anilino]-benzoic acid', 'AB00052198', 'ETOFENAMATE IMPURITY A [EP IMPURITY]', 'n-(a,a,a-trifluoro-m-tolyl)anthranilic acid', 'NS00000475', 'SW196528-3', 'T2354', 'UNM000001246003', '2-[3-(Trifluoromethyl)anilino]benzoic acid #', 'EN300-16858', '2-(3-(trifluoromethyl)phenylamino)benzoic acid', '2-[(3-Trifluoromethylphenyl)amino]benzoic Acid', 'D01581', 'D97458', 'AB00052198-14', 'AB00052198_15', 'Q416341', 'SR-01000000241-2', 'SR-01000000241-3', 'W-105772', 'BRD-K44067360-001-06-3', 'BRD-K44067360-001-16-2', 'Z56797275', 'F0909-0007', 'Flufenamic acid, analytical standard, for drug analysis', 'Anthranilic acid, N-(.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-', ""FFA, Flufenamic acid, 3-[(2-Carboxyphenyl)amino]benzotrifluoride, 2-Carboxy-3'-(trifluoromethyl)diphenylamine"", 'flufenamic acid', 'Flufenamic acid', '530-78-9']"	281.066363	3.276560000000001	negative	mcedrug	pluskal_fda_drugs_5005_B16_id
DXGLGDHPHMLXJC-UHFFFAOYSA-N	DXGLGDHPHMLXJC	COc1cc(O)c(C(=O)c2ccccc2)cc1	COc1cc(O)c(C(=O)c2ccccc2)cc1	oxybenzone	['oxybenzone', '131-57-7', '2-HYDROXY-4-METHOXYBENZOPHENONE', 'Benzophenone-3', '2-Benzoyl-5-methoxyphenol', 'Advastab 45', '(2-hydroxy-4-methoxyphenyl)(phenyl)methanone', '4-Methoxy-2-hydroxybenzophenone', 'Oxybenzon', 'Anuvex', 'Ongrostab HMB', 'Escalol 567', 'Oxibenzona', 'Oxybenzonum', 'Benzophenone 3', 'Chimassorb 90', 'Eusolex 4360', 'Uvinul 9', 'Syntase 62', 'Uvistat 24', 'Cyasorb UV 9', 'Methanone, (2-hydroxy-4-methoxyphenyl)phenyl-', 'Sunscreen UV-15', 'Usaf cy-9', 'Uvinul M40', 'Spectra-sorb UV 9', 'Oxibenzonum', 'NSC-7778', 'Cyasorb UV 9 Light Absorber', 'Oxybenzonum [INN-Latin]', 'UF 3', 'UV 9', '(2-Hydroxy-4-methoxyphenyl)phenylmethanone', 'Oxibenzona [INN-Spanish]', 'Benzophenone, 2-hydroxy-4-methoxy-', '(2-hydroxy-4-methoxyphenyl)-phenylmethanone', 'Tinosorb b 3', '2-hydroxy-4-methoxy benzophenone', 'NCI-C60957', 'Viosorb 110', 'CCRIS 1078', 'CHEBI:34283', 'HSDB 4503', 'UNII-95OOS7VE0Y', 'NSC 7778', 'EINECS 205-031-5', '95OOS7VE0Y', 'Uvinul 40', 'BRN 1913145', 'DTXSID3022405', 'Uvinul M 40', 'AI3-23644', 'NSC7778', 'KAHSCREEN BZ-3', 'MOB', 'CHEMBL1625', 'Oxybenzone [USAN:USP:INN]', 'DTXCID002405', '(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone', '2-hydroxy-4-methoxy-benzophenone', 'EC 205-031-5', 'MFCD00008387', 'NCGC00016394-07', 'CAS-131-57-7', 'SHADE UVAGUARD COMPONENT OXYBENZONE', 'Oxybenzonum (INN-Latin)', 'OXYBENZONE COMPONENT OF SHADE UVAGUARD', 'Oxibenzona (INN-Spanish)', 'OXYBENZONE (MART.)', 'OXYBENZONE [MART.]', 'OXYBENZONE (USP-RS)', 'OXYBENZONE [USP-RS]', 'Oxybenzone (USAN:USP:INN)', 'OXYBENZONE (USP MONOGRAPH)', 'OXYBENZONE [USP MONOGRAPH]', 'SMR000035344', 'SR-01000610567', 'BP-3', 'Neo heliopan BB', 'Bebak Baby Sun', 'Oxybenzonum (Latin)', 'Solaquin (Salt/Mix)', 'Spectrum_001049', 'DuraScreen (Salt/Mix)', 'OXYBENZONE [MI]', 'OXYBENZONE [INN]', 'Prestwick0_000887', 'Prestwick1_000887', 'Prestwick2_000887', 'Prestwick3_000887', 'Spectrum2_001008', 'Spectrum3_000538', 'Spectrum4_000463', 'Spectrum5_001337', 'SUNSCREEN UV 15', 'OXYBENZONE [HSDB]', 'OXYBENZONE [USAN]', 'OXYBENZONE [VANDF]', 'PreSun 15 (Salt/Mix)', 'ADUVEX 24', 'Epitope ID:131795', 'SUMISORB 110', 'WLN: 1OR CQ DVR', 'SEESORB 101', 'OXYBENZONE [WHO-DD]', 'Oprea1_174131', 'SCHEMBL15551', 'BSPBio_000674', 'BSPBio_002155', 'KBioGR_000906', 'KBioSS_001529', 'MLS000039797', 'MLS001055487', 'BIDD:ER0353', 'DivK1c_000184', 'SPECTRUM1500451', '2-HYDROXY-4-METHOXYBENZOPHENONE (OXYBENZONE)', 'SPBio_001135', 'SPBio_002893', 'BENZOPHENONE-3 [INCI]', 'Oxybenzone, analytical standard', 'ASL 24', 'BPBio1_000742', 'BENZOPHENONE-3 [VANDF]', 'OXYBENZONE [ORANGE BOOK]', 'HMS500J06', 'KBio1_000184', 'KBio2_001529', 'KBio2_004097', 'KBio2_006665', 'KBio3_001655', 'NINDS_000184', 'HMS1570B16', 'HMS1920D16', 'HMS2091L16', 'HMS2097B16', 'HMS2424P09', 'HMS3714B16', 'Pharmakon1600-01500451', 'BCP25880', 'HY-A0067', 'Tox21_110418', 'Tox21_201985', 'Tox21_302852', 'BDBM50253134', 'CCG-40226', 'component of Presun 23 (Salt/Mix)', 'component of Presun 29 (Salt/Mix)', 'component of Presun 30 (Salt/Mix)', 'NSC757260', 's4691', 'AKOS000120532', 'Tox21_110418_1', '2-Hydroxy-4-methoxybenzophenone, 98%', 'CS-3186', 'DB01428', 'NSC-757260', 'IDI1_000184', 'NCGC00016394-01', 'NCGC00016394-02', 'NCGC00016394-03', 'NCGC00016394-04', 'NCGC00016394-05', 'NCGC00016394-06', 'NCGC00016394-08', 'NCGC00016394-10', 'NCGC00065306-03', 'NCGC00065306-04', 'NCGC00065306-05', 'NCGC00065306-06', 'NCGC00256323-01', 'NCGC00259534-01', 'AC-11987', 'AS-13616', 'SBI-0051470.P003', 'AB00052063', 'FT-0612546', 'H0266', 'NS00000222', 'EN300-21523', '(2-hydroxy-4-methoxyphenyl)(phenyl) methanone', 'D05309', 'F81513', 'AB00052063_13', 'A934242', 'AE-848/01549044', 'Q518114', 'Q-200287', 'SR-01000610567-2', 'SR-01000610567-4', 'BRD-K59037100-001-05-5', 'BRD-K59037100-001-09-7', 'component of Caraloe snow & sun lip balm (Salt/Mix)', 'Benzophenone 3;Eusolex-4360;2-Hydroxy-4-methoxybenzone', 'Z104500700', '2-Hydroxy-4-methoxybenzophenone 10 microg/mL in Cyclohexane', 'Oxybenzone, United States Pharmacopeia (USP) Reference Standard', '2-Hydroxy-4-methoxybenzophenone, certified reference material, TraceCERT(R)', '2-Hydroxy-4-methoxybenzophenone,(2-Hydroxy-4-methoxyphenyl)phenylmethanone', 'Oxybenzone, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H', 'oxybenzone', 'Oxybenzone', '131-57-7']	228.078644	1.59756	missing	mcedrug	pluskal_fda_drugs_5005_B16_id
SWMDAPWAQQTBOG-UHFFFAOYSA-N	SWMDAPWAQQTBOG	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(-n2cnc(C)n2)nc1	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(-n2cnc(C)n2)nc1	Fostemsavir	['Fostemsavir', '864953-29-7', 'BMS-663068', 'BMS 663068', 'BMS-663068 free acid', 'Fostemsavir [USAN]', 'Fostemsavir(BMS-663068)', '97IQ273H4L', '864953-29-7(free base)', 'Fostemsavir (USAN)', '[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', 'BMS663068', 'Piperazine, 1-benzoyl-4-((4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)oxoacetyl)-', '({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonic acid', '(3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl dihydrogen phosphate', 'UNII-97IQ273H4L', 'fostemsavir & N6', '[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', '1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)-', '1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-[(phosphonooxy)methyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-', 'GSK3684934', 'fostemsavir & PG16', 'fostemsavir & 4Dm2m', 'fostemsavir & VRC03', 'fostemsavir & CH106', 'fostemsavir & 35O22', 'fostemsavir & PGT128', 'FOSTEMSAVIR [MI]', 'FOSTEMSAVIR [INN]', 'fostemsavir & 3BNC117', 'fostemsavir & PG16-iMab', 'FOSTEMSAVIR [WHO-DD]', 'fostemsavir & PGT128-iMab', 'fostemsavir & VRC07-523', 'SCHEMBL754395', 'Fostemsavir; BMS-663068', 'CHEMBL3301594', 'GTPL11100', 'DTXSID40235596', 'fostemsavir & NIH45-46G54W', 'BCP13226', 'EX-A1973', 'BMS-626529 & 4Dm2m', 'HY-15440A', 's7220', 'AKOS025396430', 'BMS-626529 & PG16-iMab', 'CS-1059', 'DB11796', 'SB11250', 'BMS-626529 & PGT128-iMab', 'BMS626-529 & VRC03', 'GSK-3684934', 'BMS-626529 & N6', 'BMS-626529 & PG16', 'compound 35 [PMID: 29271653]', 'NCGC00510187-01', 'AC-30663', 'BMS-626529 & PGT128', 'BMS-626529 & CH106', 'BMS-626529 & 3BNC117', 'NS00071059', 'BMS-626529 & 35O22', 'BMS-626529 & VRC07-523', 'BMS626-529 & NIH45-46G54W', 'D10707', 'A863152', 'EN300-20207550', 'Q17001240', '(3-((4-Benzoyl-1-piperazinyl)(oxo)acetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo(2,3-c)pyridin-1-yl)methyl dihydrogen phosphate', '(3-((4-BENZOYLPIPERAZIN-1-YL)-OXOACETYL)-4-METHOXY- 7-(3-METHYL-1H-1,2,4-TRIAZOL-1-YL)-1H-PYRROLO(2,3-C)PYRIDIN- 1-YL)METHYL DIHYDROGEN PHOSPHATE', '1-(4-Benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-[(phosphonooxy)methyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-ethanedione', 'Fostemsavir', 'Fostemsavir', '864953-29-7']	583.158047	-0.0768499999999993	both	mcedrug	pluskal_fda_drugs_5005_B16_id
PWZUUYSISTUNDW-VAFBSOEGSA-N	PWZUUYSISTUNDW	C#CC1(O)CCC2C3CCc4c(ccc(OC5CCCC5)c4)C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(OC5CCCC5)c4)[C@H]3CC[C@@]21C	QUINESTROL	['QUINESTROL', '152-43-2', 'Estrovis', 'Estrovister', 'Plestrovis', 'Eston', 'Estradiol-17-beta 3-cyclopentyl ether', 'Qui-Lea', 'Quinestrolum', 'EECPE', 'Estrovis 4000', 'Quinestrolo [DCIT]', 'Quinestrolo', 'Quinestrolum [INN-Latin]', '17-alpha-Ethinylestradiol 3-cyclopentyl ether', 'Quilea', '17alpha-Ethynylestradiol 3-cyclopentyl ether', 'W 3566', 'W-3566', 'UNII-JR0N7XD5GZ', 'JR0N7XD5GZ', 'EINECS 205-803-1', 'CHEBI:8716', 'DTXSID6046553', '3-(Cyclopentyloxy)-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yn-17-ol', '(8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol', 'NSC-759637', '3-Cyclopentyloxy-17alpha-ethynylestra-1,3,5(10)-trien-17beta-ol', 'MLS000069756', 'DTXCID4026553', 'Quinestrol [USAN:USP:INN:BAN]', 'NSC 759637', 'NCGC00166146-01', 'SMR000058815', '3-(cyclopentyloxy)-17beta-ethynylestra-1,3,5(10)-trien-17-ol', 'Quinestrolum (INN-Latin)', '19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-', '19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-, (17alpha)-', 'QUINESTROL (MART.)', 'QUINESTROL [MART.]', 'Quinestrol (USAN:USP:INN:BAN)', '3-o-cyclopentyl-17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol', '17ALPHA-ETHYLNYL-1,3,5[10]ESTRATRIENE-3,17BETA-DIOL 3-CYCLOPENTYL ETHER', 'Estrovis (TN)', 'CAS-152-43-2', 'Quinestrol (USAN/INN)', 'Ethinyl Estradiol 3-Cyclopentyl Ether', 'EE2CPE', 'Opera_ID_502', 'QUINESTROL [MI]', 'QUINESTROL [INN]', 'QUINESTROL [USAN]', 'QUINESTROL [VANDF]', 'QUINESTROL [WHO-DD]', 'MLS001077287', 'SCHEMBL221134', 'GTPL7097', 'CHEMBL1201165', 'QUINESTROL [ORANGE BOOK]', 'HMS2235A05', 'HY-B1012', 'Ethinylestradiol 3-cyclopentyl ether', 'Tox21_112340', 'LMST02010037', 'MFCD00079189', 's3671', 'Ethynyl Estradiol-3-cyclopentyl ether', 'AKOS025310158', 'Ethinyl Estradiol 3 Cyclopentyl Ether', 'Tox21_112340_1', 'CCG-268221', 'CS-4525', 'DB04575', 'NCGC00166146-02', '17?-Ethynylestradiol 3-cyclopentyl ether', 'AS-13038', 'Q0091', 'C07619', 'C72888', 'D00576', 'A809306', 'EN300-25025313', 'SR-01000759180', 'Q3927871', 'SR-01000759180-3', 'W-108053', '17a-ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-cyclopentyl ether', '3-(Cyclopentyloxy)-19-norpregna-1,3,5(10)-trien-20-yn-17.alpha.-ol', 'Estra-1(10),2,4-trien-17-ol, 3-(cyclopentyloxy)-17-ethynyl-, (17)-', '19-NORPREGNA-1,3,5(10)-TRIEN-20-YN-17-OL, 3-(CYCLOPENTYLOXY)-, 17.ALPHA.', '19-NORPREGNA-1,3,5(10)-TRIEN-20-YN-17-OL, 3-(CYCLOPENTYLOXY)-, 17alpha', '(1R,3aS,3bR,9bS,11aS)-7-(cyclopentyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol', '(1S,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0?,?.0??,??]heptadeca-2,4,6-trien-14-ol', 'QUINESTROL', 'Quinestrol', '152-43-2']	364.24023	4.656570000000005	missing	mcedrug	pluskal_fda_drugs_5005_B16_id
MKJIEFSOBYUXJB-UHFFFAOYSA-N	MKJIEFSOBYUXJB	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21	TETRABENAZINE	['TETRABENAZINE', '58-46-8', '718635-93-9', 'Nitoman', 'Rubigen', 'Tetrabenzaine', 'Tetrabenazine Racemate', 'Tetrabenzine', 'Tetrabenazinum', 'tetra Benazin', 'Xenazine', 'Tetrabenazine (Racemate)', 'Tetrabenazinum [INN-Latin]', '3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one', 'Tetrabenazina [INN-Spanish]', 'Revocon', 'Ro 1-9569', 'Ro 1-9569 Racemate', 'Tetrabenazina', 'NSC 169886', '9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one', 'CHEBI:64028', 'Ro-19569', 'NSC-169886', 'Deutetrabenazine', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one', 'MLS003106727', 'Ro 1-9569/12', 'CHEMBL117785', 'MFCD00042740', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine', '2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', '9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one', 'RO-1-9569', 'EINECS 200-383-6', 'UNII-Z9O08YRN8O', '2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine', 'BRN 0040090', 'Tetrabenazinum (INN-Latin)', '1,2,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one', '2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-', 'Tetrabenazina (INN-Spanish)', '1,3,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one', 'AI3-52046', '(-)-tetrabenazine', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-2H-benzoquinolizine', '2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', 'Xenazine (TN)', 'SMR000718664', 'Nitoman (TN)', '5-21-13-00178 (Beilstein Handbook Reference)', 'TETRABENAZINE (MART.)', 'WLN: T B666 DV GNTT&J E1Y1&1 LO1 MO1', 'TETRABENAZINE (USP-RS)', 'HSDB 8412', 'Tetrabenazin', 'DTXCID001476353', '2-Oxo-3-isobutyl-9,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine', '2-Oxo-3-isobutyl-9,3,4,6,7,11.beta.-hexahydro-2H-benzoquinolizine', '1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one', '1,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine', '2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-', '2H-Benzo[a]quinolizin-2-one,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-', '9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'NCGC00160421-01', '9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'Tetrabenazine- Bio-X', 'Tetrabenazinum (Latin)', 'Nitoman;Ro 1-9569', 'Tetrabenazine (JAN/INN)', 'TimTec1_002217', '1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-Benzo[a]quinolizin-2-one', 'Oprea1_264344', 'SCHEMBL62026', 'MLS001249426', 'MLS001249497', 'CHEBI:9467', 'GTPL4834', 'HY-B0590A', 'N07XX06', 'DTXSID501127442', 'HMS1540E17', 'HMS2966E06', 'HMS3263I14', 'HMS3430F03', 'HMS3884E10', 'Tetrabenazine (Nitoman, Xenazine)', 'BCP15831', 'BCP24156', 'EX-A2361', 'Tox21_501086', 'BDBM50017701', 'MFCD08461052', 'MFCD11519951', 'NSC169886', 'NSC172187', 's1789', 'AKOS001681311', 'AKOS016347602', 'CCG-118217', 'CS-5700', 'DB04844', 'LP01086', 'NSC-172187', 'PB21652', 'PB25061', 'PB38735', 'SB49797', 'SDCCGSBI-0633786.P001', '9,10-Dimethoxy-1,3,4,6,7,11b-hexahydro-3-isobutyl-2H-benzo[a]quinolizin-2-one', 'NCGC00160421-02', 'NCGC00160421-06', 'NCGC00261771-01', 'AS-35785', 'BT164463', 'SY055407', 'SY333387', 'FT-0674921', 'FT-0700948', 'FT-0771873', 'FT-0772314', 'NS00008216', 'D08575', 'EN300-122639', 'A856325', 'A917912', 'Q413050', 'SR-01000833864', 'SR-01000833864-4', 'BRD-A47564106-001-01-8', 'Z1544404943', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-', '2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7,11b-hexahydro-2H-benzo(a)quinolizine', '2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7, 11b-hexahydro-3-isobutyl-9,10-dimethoxy-,', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one #', '3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-pyrido[2,1-a]isoquinolin-2-one', '3-isobutyl-9-,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzo[a]quinolizin-2-one', '(3RS,11bRS)-9,10-Dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-pyrido(2,1-a)isoquinolin-2(11bH)-one', 'rac-(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido(2,1-a)isoquinolin-2-one', 'Tetrabenazine (3r,11br)-rel-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2h-benzo[a]quinolizin-2-one', 'TETRABENAZINE', 'Tetrabenazine (Racemate)', '718635-93-9']	317.199094	2.20386	positive	mcedrug	pluskal_fda_drugs_5005_B16_id
DJBNUMBKLMJRSA-UHFFFAOYSA-N	DJBNUMBKLMJRSA	O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1	O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1	flecainide	['flecainide', '54143-55-4', 'Flecaine', 'N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'Tambocor', 'Flecainida', 'Flecainidum', '(+-)-Flecainide', 'Flecainidum [INN-Latin]', 'Flecainida [INN-Spanish]', 'CCRIS 313', 'Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-', 'N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'Flecainide (INN)', 'Apocard', 'NSC-719273', 'UNII-K94FTS1806', 'DTXSID8023054', 'CHEBI:75984', 'K94FTS1806', 'THN-102 COMPONENT FLECAINIDE', 'CHEMBL652', 'N-(2-Piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'DTXCID403054', 'THN102 COMPONENT FLECAINIDE', 'MFCD00864713', 'NSC 719273', 'NCGC00015443-06', 'FLECAINIDE [INN]', 'Flecainidum (INN-Latin)', 'N-[(piperidin-2-yl)methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'Flecainida (INN-Spanish)', 'Flecainide [INN:BAN]', 'C17H20F6N2O3', 'CAS-54143-55-4', '(+/-)-flecainide', 'NSC719273', 'FLECAINIDE [MI]', 'Prestwick0_000735', 'Prestwick1_000735', 'Prestwick2_000735', 'Prestwick3_000735', 'FLECAINIDE [VANDF]', 'FLECAINIDE [WHO-DD]', 'Lopac0_000546', 'SCHEMBL14970', 'BSPBio_000690', 'BSPBio_001317', 'KBioGR_000037', 'KBioSS_000037', 'SPBio_002629', 'BPBio1_000760', 'GTPL2560', 'BCBcMAP01_000189', 'KBio2_000037', 'KBio2_002605', 'KBio2_005173', 'KBio3_000073', 'KBio3_000074', 'C01BC04', 'Bio1_000375', 'Bio1_000864', 'Bio1_001353', 'Bio2_000037', 'Bio2_000517', 'HMS1791B19', 'HMS1989B19', 'HMS2089E17', 'BCP24373', 'Tox21_110151', 'BDBM50131434', 'N-(piperidin-2-ylmethyl)-2,5-bis[(2,2,2-trifluoroethyl)oxy]benzamide', 'NSC782306', 'AKOS015962192', 'Tox21_110151_1', 'CCG-204636', 'CS-W011666', 'DB01195', 'HY-W010950', 'NSC-782306', 'SB19141', 'IDI1_033787', 'SMP1_000074', 'NCGC00015443-04', 'NCGC00015443-05', 'NCGC00015443-07', 'NCGC00015443-08', 'NCGC00015443-10', 'NCGC00015443-11', 'NCGC00015443-12', 'NCGC00015443-13', 'NCGC00015443-14', 'NCGC00015443-15', 'NCGC00015443-17', 'NCGC00025175-03', 'NCGC00025175-04', 'NCGC00025175-05', 'NCGC00025175-06', 'AC-16019', 'AC-31101', 'AS-71745', 'SY269348', 'AB00513907', 'FT-0630666', 'FT-0668551', 'FT-0668552', 'FT-0668553', 'NS00010512', 'C07001', 'D07962', 'EN300-144572', 'F18100', 'AB00384356-13', 'A870533', 'Q421381', 'BRD-A09472452-001-02-8', 'BRD-A09472452-015-03-6', 'BRD-A09472452-015-11-9', '2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)benzamide', '2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)-benzamide', 'N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide #', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide (Flecainide)', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide(Flecainide)', 'N-Piperidin-2-ylmethyl-2,5-bis-(2,2,2-trifluoro-ethoxy)-benzamide(Flecanide)', 'Flecainide acetate', '54143-56-5', 'Flecainide (acetate)', 'FLECAINIDE MONOACETATE', 'R-818', 'Flecainide acetate salt', 'R 818', 'EINECS 258-997-5', 'UNII-M8U465Q1WQ', 'CHEBI:5091', 'M8U465Q1WQ', 'DTXSID8020626', '54143-56-5 (acetate)', 'MFCD00214290', 'N-(2-Piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide monoacetate', 'N-(2-Piperidylmethyl)-2,5-bis-(2,2,2-trifluoroethoxy)benzamide acetate', 'n-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide acetate', 'Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-, monoacetate', 'DTXCID80626', 'N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide monoacetate', 'MLS000069675', '2,5-Bis-(2,2,2-trifluoroethoxy)-N-(2-piperidinylmethyl)benzamide acetate', 'Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)-,monoacetate', 'Flecainide acetate [USAN:USP:JAN]', 'N-(Piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide monoacetate', 'SMR000058451', 'FLECAINIDE ACETATE (MART.)', 'FLECAINIDE ACETATE [MART.]', 'FLECAINIDE ACETATE (USP-RS)', 'FLECAINIDE ACETATE [USP-RS]', 'Flecainide acetate (USAN:USP:JAN)', 'FLECAINIDE ACETATE (EP IMPURITY)', 'FLECAINIDE ACETATE [EP IMPURITY]', 'FLECAINIDE ACETATE (EP MONOGRAPH)', 'FLECAINIDE ACETATE (USP IMPURITY)', 'FLECAINIDE ACETATE [EP MONOGRAPH]', 'FLECAINIDE ACETATE [USP IMPURITY]', 'FLECAINIDE ACETATE (USP MONOGRAPH)', 'FLECAINIDE ACETATE [USP MONOGRAPH]', 'SR-01000000172', 'Flecainidacetat', '2-(((2,5-bis(2,2,2-trifluoroethoxy)benzoyl)amino)methyl)piperidinium acetate', '2-({[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino}methyl)piperidinium acetate', 'Tambocor (TN)', 'Flecainide Acetate Tablet', 'Opera_ID_1587', 'N-(2-Piperidylmethyl)-2,5-bis-(2,2,2-trifluoroethoxy)benzamide acetate salt', 'CAS-54143-56-5', 'MLS001148177', 'MLS002222300', 'SCHEMBL121583', 'CHEMBL1200822', 'FLECAINIDE ACETATE [JAN]', 'Flecainide acetate (JP17/USP)', 'Flecainide for system suitability', 'FLECAINIDE ACETATE [USAN]', 'FLECAINIDE ACETATE [VANDF]', 'HMS1570C12', 'HMS2097C12', 'HMS2231E15', 'HMS3259F11', 'HMS3267N04', 'HMS3369M07', 'HMS3412D09', 'HMS3676D09', 'HMS3714C12', '11A-HYDROXYEPOXYPROGESTERONE', 'BCP17825', 'FLECAINIDE ACETATE [WHO-DD]', 'Tox21_200208', 'acetic acid;N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide', 'AKOS015889993', 'N-(piperidin-2-ylmethyl)-2,5-bis[(2,2,2-trifluoroethyl)oxy]benzamide acetate', 'CCG-220735', 'CS-1400', 'NC00641', 'SB19142', 'FLECAINIDE ACETATE [ORANGE BOOK]', 'NCGC00093934-01', 'NCGC00093934-02', 'NCGC00257762-01', 'AS-11702', 'HY-17429', 'EU-0100546', 'NS00076417', 'D00638', 'E-0735', 'F 6777', 'G60923', 'SR-01000000172-2', 'SR-01000000172-4', 'SR-01000000172-5', 'SR-01000000172-7', 'Q27089351', 'Flecainide acetate, British Pharmacopoeia (BP) Reference Standard', 'Flecainide acetate, European Pharmacopoeia (EP) Reference Standard', '2,5-bis(2,2,2-trifluoroethoxy)-N-(2-piperidylmethyl)benzamide acetate', 'Flecainide acetate, United States Pharmacopeia (USP) Reference Standard', 'Flecainide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'N-((2RS)-Piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide  monoacetate', 'flecainide', 'Flecainide (acetate)', '54143-56-5']	414.137812	2.46117	both	mcedrug	pluskal_fda_drugs_5005_B16_id
WTARULDDTDQWMU-IUCAKERBSA-N	WTARULDDTDQWMU	C=C1CCC2CC1C2(C)C	C=C1CC[C@H]2C[C@@H]1C2(C)C	(-)-beta-Pinene	['(-)-beta-Pinene', '18172-67-3', '(-)-nopinene', '(-)-b-Pinene', '(1S)-(-)-beta-Pinene', '(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane', 'Nopinene', 'Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-', '(-)-Pin-2(10)-ene', '4MS8VHZ1HJ', 'AFN153A7SU', 'Pseudopinen', 'Terebenthene', 'Nopinen', '(-)-2(10)-Pinene', 'FEMA No. 2903', '(-)-(1S,5S)-beta-pinene', '(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane', 'DTXSID1041184', 'CHEBI:28359', '(1S,5S)-pin-2(10)-ene', 'Terbenthene', 'Rosemarel', 'Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-', 'l-beta-Pinene', 'beta-Pinene (natural)', 'UNII-4MS8VHZ1HJ', '(1S,5S)-6,6-dimethyl-2-methylene-norpinane', '(1S)-(-)-.beta.-Pinene', 'UNII-AFN153A7SU', 'HSDB 5615', '(1S,5S)-2(10)-Pinene', 'Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-, (1S)-', 'Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-', '6,6-Dimethyl-2-methylenenorpinane', '(1S,5S)-6,6-DIMETHYL-2-METHYLENEBICYCLO(3.1.1)HEPTANE', 'CCRIS 3201', 'EINECS 204-872-5', 'EINECS 245-424-9', 'Laevo-b-pinene', 'MFCD00001345', 'NSC 21447', 'PC-600', '(s)-beta-pinene', 'L-b-Pinene', '(-)-beta-piene', 'EINECS 242-060-2', 'AI3-24483', '(1S)-beta-Pinene', '2,2,6-Trimethylbicyclo(3.1.1)hept-2-ene', 'beta-Pinene: Nopinene', '(-)- beta -Pinene', 'beta-Pinene, (-)-', '(?)-|A-Pinene', '6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane', '(1S,5S)-beta-pinene', '(1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane', 'BETA-PINENE [FCC]', 'EC 242-060-2', 'BETA-PINENE [HSDB]', '(-)-beta-Pinene, 99%', '.BETA.-PINENE, L-', '1S,5S-(-)-beta-Pinene', '(1S)-6,6-DIMETHYL-2-METHYLENEBICYCLO(3.1.1)HEPTANE', '.BETA.-PINENE [MI]', '(1S)-(-)-?-Pinene', '.BETA.-PINENE [FHFI]', '.BETA.-PINENE-(-)', '(1S)-.BETA.-PINENE', '(-)-beta-Pinene, >=99%', 'CHEMBL3184774', 'DTXCID9021184', '(+/-)-.BETA.-PINENE', 'HY-N0550', '(1S)-(-)-.BETA-PINENE', 'Tox21_301162', '.BETA.-PINENE, (+/-)-', '(-)-(1S)-.BETA.-PINENE', '(-)-beta-Pinene, analytical standard', '(1S)-(-)-pin-2(10)-ene', 'AKOS006342971', 'LMPR0102120013', 'NCGC00248311-01', 'NCGC00255060-01', '(-)-(1S,5S)-.BETA.-PINENE', 'FEMA NO. 2903, (-)-', '(-)-beta-Pinene, >=97%, FCC, FG', '(1S,5S)-6,6-Dimethyl-2-methylenebicyclo', '1ST005057', 'CAS-18172-67-3', 'CS-0009078', 'NS00094639', 'S6275', 'C06307', 'E79173', 'EN300-303399', '(1S)-beta-Pinene 2000 microg/mL in Acetonitrile', 'W-107806', 'Q27103655', 'Z1201618602', '(-)-beta-Pinene, primary pharmaceutical reference standard', 'β-Pinene', '(-)-beta-Pinene', 'β-Pinene', '18172-67-3']	136.125201	2.9987000000000013	missing	mcedrug	pluskal_fda_drugs_5005_B16_id
SKZKKFZAGNVIMN-UHFFFAOYSA-N	SKZKKFZAGNVIMN	NC(=O)c1ccccc1O	NC(=O)c1ccccc1O	salicylamide	['salicylamide', '2-Hydroxybenzamide', '65-45-2', 'o-Hydroxybenzamide', '2-Carbamoylphenol', 'Salicylic acid amide', 'Benzamide, 2-hydroxy-', 'Salamide', 'Urtosal', '2-Carboxamidophenol', 'Algiamida', 'Amidosal', 'Dolomide', 'Dropsprin', 'Eggosalil', 'Flarpirina', 'Liquiprin', 'Morsarinas', 'Panithal', 'Raspberin', 'Saliamid', 'Saliamin', 'Salizell', 'Serramida', 'Algamon', 'Allevin', 'Anamid', 'Andasol', 'Novecyl', 'Oramid', 'Salicim', 'Salipur', 'Salrin', 'Salymid', 'Acket', 'Afko-Sal', 'Amid-Sal', 'Cetamide', 'Benzamide, o-hydroxy-', 'Salicilamida', 'Salicilamide', 'Salicylamidum', 'Amid kyseliny salicylove', 'NSC 3115', 'OHB', 'MFCD00007978', 'Salicylamid', 'CCRIS 6045', 'HSDB 227', 'Cidal', 'Samid', 'H.P. 34', 'SR 4326', 'Benzoic acid, 2-hydroxy-, amide', 'UNII-EM8BM710ZC', 'NSC-3115', 'EINECS 200-609-3', 'EM8BM710ZC', '2-Hydroxy-benzamide', 'BRN 0742439', 'DTXSID3021726', 'CHEBI:32114', 'AI3-03454', 'CHEMBL27577', 'MLS000069486', 'DTXCID501726', 'EC 200-609-3', '4-10-00-00169 (Beilstein Handbook Reference)', 'NCGC00091414-02', 'SMR000046394', 'Salicylamide 100 microg/mL in Acetonitrile', 'SALICYLAMIDE (MART.)', 'SALICYLAMIDE [MART.]', 'Salizell (VAN)', 'Benesal (VAN)', 'SALICYLAMIDE (USP-RS)', 'SALICYLAMIDE [USP-RS]', 'Salicilamide [DCIT]', 'Salicilamide [Italian]', 'SALICYLAMIDE (USP MONOGRAPH)', 'SALICYLAMIDE [USP MONOGRAPH]', 'Salicylamidum [INN-Latin]', 'CAS-65-45-2', 'Salicilamida [INN-Spanish]', 'Amid kyseliny salicylove [Czech]', 'hydroxy benzamide', 'Saliclamide,(S)', 'dihydroxybenzalamine', '2-oxidanylbenzamide', 'Salicylamide [USP:INN:BAN:JAN]', 'Salicylamide (TN)', 'Salicylamide, 99%', 'Spectrum_000946', 'Opera_ID_1684', 'Spectrum2_001312', 'Spectrum3_000564', 'Spectrum4_000499', 'Spectrum5_001032', 'SALICYLAMIDE [MI]', 'WLN: ZVR BQ', 'SALICYLAMIDE [INN]', 'SALICYLAMIDE [JAN]', 'SALICYLAMIDE [HSDB]', 'SALICYLAMIDE [INCI]', 'NCIOpen2_001127', 'SALICYLAMIDE [VANDF]', 'Oprea1_069894', 'SCHEMBL21646', 'BSPBio_001948', 'KBioGR_001017', 'KBioSS_001426', 'DivK1c_000858', 'SALICYLAMIDE [WHO-DD]', 'SPECTRUM1500532', 'Salicylamide (JAN/USP/INN)', 'SPBio_001403', 'HMS502K20', 'KBio1_000858', 'KBio2_001426', 'KBio2_003994', 'KBio2_006562', 'KBio3_001448', 'N02BA05', 'NSC3115', 'NINDS_000858', 'HMS1920P14', 'HMS2092G15', 'HMS2232E07', 'Pharmakon1600-01500532', 'component of Tolagesic (Salt/Mix)', 'HY-B0811', 'Tox21_111129', 'Tox21_201944', 'Tox21_302801', 'BDBM50056900', 'CCG-39250', 'NSC757318', 's6404', 'AKOS000120983', 'Tox21_111129_1', 'CS-7630', 'DB08797', 'NSC-757318', 'IDI1_000858', 'NCGC00091414-01', 'NCGC00091414-03', 'NCGC00091414-04', 'NCGC00091414-05', 'NCGC00091414-07', 'NCGC00256376-01', 'NCGC00259493-01', 'DS-16216', 'Salicylamide, puriss., >=99.0% (T)', 'SY009157', 'SBI-0051509.P003', 'EU-0000058', 'NS00006293', 'S0006', 'EN300-18542', 'SALICYLAMIDE, 2-HYDROXYBENZOICACIDAMIDE', 'D01811', 'F85552', 'AB00052089_12', 'A835120', 'AH-034/32461056', 'SR-01000721923', 'BENZOIC ACID,2-HYDROXY,AMIDE   SALICYLAMIDE', 'J-509663', 'Q2496906', 'SR-01000721923-2', 'BRD-K81130846-001-02-6', 'BRD-K81130846-001-12-5', 'Z68590124', 'Salicylamide, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10', 'Salicylamide, Pharmaceutical Secondary Standard; Certified Reference Material', 'salicylamide', 'Salicylamide', '65-45-2']	137.047678	-0.0260199999999997	missing	mcedrug	pluskal_fda_drugs_5005_B17_id
LUKBXSAWLPMMSZ-OWOJBTEDSA-N	LUKBXSAWLPMMSZ	Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1	Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1	resveratrol	"['resveratrol', '501-36-0', 'trans-resveratrol', ""3,4',5-Trihydroxystilbene"", '(E)-5-(4-Hydroxystyryl)benzene-1,3-diol', ""3,5,4'-Trihydroxystilbene"", '(E)-resveratrol', 'Resvida', ""3,4',5-Stilbenetriol"", '5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol', ""3,4',5-Trihydroxy-trans-stilbene"", 'Biofort', 'Cuspidatin', 'SRT 501', 'SRT-501', '(E)-5-(p-Hydroxystyryl)resorcinol', 'Resveratrol p 5', '5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol', 'SRT501', 'Resveratrol(e)-form', ""3,5,4'-Trihydroxy-trans-stilbene"", 'Melinjo resveratrol 20', 'CHEBI:45713', 'Srt 501m', ""trans-3,4',5-trihydroxystilbene"", '5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol', 'NSC 327430', 'NSC-327430', ""trans-1,2-(3,4',5-Trihydroxydiphenyl)ethylene"", 'CCRIS 8952', '5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol', 'DTXSID4031980', 'UNII-Q369O8926L', 'HSDB 7571', 'Resveratrol (Standard)', '5-((1E)-2-(4-Hydroxyphenyl)ethenyl)-1,3-benzenediol', 'Ca 1201', 'C14H12O3', '1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)ethenyl)-, (E)-', '1,3-Benzenediol, 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]-', 'BIA 6-512', 'BIA-6-512', 'NSC327430', 'CHEMBL165', 'Q369O8926L', '(E)-5-[2-(4-hydroxyphenyl)ethenyl]-1,3-benzendiol', 'MLS000069735', '133294-37-8', 'DTXCID2011980', 'CHEBI:27881', ""trans-3,4',5 - trihydroxystilbene"", 'MFCD00133799', 'SMR000058206', 'RESVERATROL (MART.)', 'RESVERATROL [MART.]', '1,3-Benzenediol, 5-((E)-2-(4-hydroxyphenyl)ethenyl)-', 'Resveratol', 'TRANS-RESVERATROL (USP-RS)', 'TRANS-RESVERATROL [USP-RS]', '5-((E)-2-(4-HYDROXYPHENYL)-ETHENYL) BENZENE-1,3 DIOL', 'trans Resveratrol', ""3,4',5-trihydroxy-stilbene"", 'Resveratrol, natural', '5-(2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol', 'SR-01000000163', '5-((E)-2-(4-hydroxyphenyl)vinyl)benzene-1,3-diol', '1,3-Benzenediol, 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-', 'Jotrol', '3fts', '4jaz', '4qer', 'Resveratrol, E-', 'Resveratrol,(S)', 'KUC104385N', 'Stilbene, 2f', 'TaxusChinensisiRehd', 'NCGC00015894-02', 'CAS-501-36-0', 'STL', 'Prestwick_619', 'Resveratrol, trans-', '(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol', 'KSC-10-164', 'Resveratrol, synthetic', 'RM-1812', 'Opera_ID_586', 'RESVERATROL [MI]', 'Prestwick2_000508', 'Prestwick3_000508', 'Spectrum5_000552', 'RESVERATROL [HSDB]', 'RESVERATROL [INCI]', 'R 5010', 'RESVERATROL [VANDF]', '1,3-Benzenediol, 5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]-', 'Lopac0_001111', 'REGID_for_CID_6240', 'SCHEMBL19425', 'BSPBio_000435', 'BSPBio_001114', 'BSPBio_003461', 'RESVERATROL [WHO-DD]', 'MLS001055357', 'MLS001076538', 'MLS001424228', 'MLS002207121', 'MLS002222231', 'SPECTRUM1502223', 'CU-01000001503-3', 'BPBio1_000479', 'cid_445154', 'GTPL8741', 'SGCUT00007', 'Resveratrol, analytical standard', 'REGID_for_CID_445154', 'BDBM23926', 'Resveratrol, >=99% (HPLC)', 'AMY5760', '2l98', 'BCPP000091', 'HMS1362H15', 'HMS1569F17', 'HMS1792H15', 'HMS1921N04', 'HMS1990H15', 'HMS2052I09', 'HMS2096F17', 'HMS2232A18', 'HMS3263O04', 'HMS3403H15', 'HMS3412O14', 'HMS3649A20', 'HMS3676O14', 'BCP01416', 'to_000079', 'Tox21_110257', 'Tox21_201374', 'Tox21_303376', 'Tox21_501111', 'AC-727', 'CCG-38874', 'HB4055', 'HY-16561R', 'LMPK13090005', 's1396', 'AKOS005720936', 'Tox21_110257_1', 'CS-1050', 'DB02709', 'KS-5047', 'LP01111', 'NC00349', 'SDCCGMLS-0002998.P003', 'SDCCGSBI-0051080.P003', 'IDI1_002152', 'NCGC00017352-05', 'NCGC00017352-06', 'NCGC00017352-07', 'NCGC00017352-08', 'NCGC00017352-09', 'NCGC00017352-10', 'NCGC00017352-11', 'NCGC00017352-12', 'NCGC00017352-13', 'NCGC00017352-14', 'NCGC00017352-15', 'NCGC00017352-16', 'NCGC00017352-17', 'NCGC00017352-18', 'NCGC00017352-19', 'NCGC00017352-24', 'NCGC00017352-31', 'NCGC00017352-37', 'NCGC00017352-39', 'NCGC00024003-00', 'NCGC00024003-04', 'NCGC00024003-05', 'NCGC00024003-06', 'NCGC00024003-07', 'NCGC00024003-08', 'NCGC00024003-09', 'NCGC00024003-10', 'NCGC00024003-11', 'NCGC00024003-12', 'NCGC00024003-13', 'NCGC00024003-14', 'NCGC00257465-01', 'NCGC00258925-01', 'NCGC00261796-01', '1ST40018', 'AS-12413', 'HY-16561', 'CS-0694771', 'EU-0101111', 'R0071', 'Resveratrol, Vetec(TM) reagent grade, 98%', 'SW196786-4', ""trans [2,5,4'-trihydroxydiphenyl] ethylene"", 'C03582', 'N88795', '5-[2-(4-hydroxyphenyl)vinyl]-1,3-benzenediol', 'AB00052942-29', 'AB00052942_31', 'trans-Resveratrol 100 microg/mL in Acetonitrile', 'A827984', 'Q407329', '5-[(E)-2-(4-Hydroxyphenyl)vinyl]-1,3-benzoldiol', 'SR-01000000163-3', 'SR-01000000163-4', 'SR-01000000163-9', '5-[(E)-2-(4-Hydroxyphenyl)ethenyl]benzol-1,3-diol', '5-[(E)-2-(4-Hydroxyphenyl)vinyl]-1,3-benzenediol', '5[(E)-2-(4-Hydroxyphenyl)-vinyl]benzene 1,3-diol', 'BRD-K25591257-001-01-2', 'BRD-K80738081-001-06-2', 'BRD-K80738081-001-07-0', 'BRD-K80738081-001-09-6', 'BRD-K80738081-001-10-4', 'BRD-K80738081-001-23-7', 'SR-01000000163-10', 'SR-01000000163-11', 'SR-01000000163-16', '(E)-1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethene', '(E)1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethene', '5-((1E)-2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol', '5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3,benzenediol', 'Resveratrol, certified reference material, TraceCERT(R)', 'Resveratrol, European Pharmacopoeia (EP) Reference Standard', '1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)-ethenyl)-, (E)-', '533C1DA0-4104-42B5-9D32-9265F40857E4', 'trans-Resveratrol, United States Pharmacopeia (USP) Reference Standard', '(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol', '31100-06-8', 'InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1', 'resveratrol', 'Resveratrol', '501-36-0']"	228.078644	1.4771499999999995	negative	mcedrug	pluskal_fda_drugs_5005_B17_id
LSQZJLSUYDQPKJ-NJBDSQKTSA-N	LSQZJLSUYDQPKJ	CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	amoxicillin	['amoxicillin', 'Amoxycillin', '26787-78-0', 'Amoxicillin anhydrous', 'Amoxicilline', 'p-Hydroxyampicillin', 'Amopenixin', 'Amolin', 'Moxal', 'D-Amoxicillin', 'Amoxil', 'Amoxicillinum', 'Amoxicilina', 'Clamoxyl', 'Amoxiden', 'Amoxivet', 'Anemolin', 'Bristamox', 'Delacillin', 'Flemoxin', 'Hiconcil', 'Histocillin', 'Imacillin', 'Unicillin', 'Vetramox', 'Amoclen', 'Aspenil', 'Cemoxin', 'Efpenix', 'Piramox', 'Amoxi', 'Sumox', 'Amoxi-Mast', 'Sawamox PM', 'Metafarma capsules', 'Metifarma capsules', 'Moxatag', 'Ospamox', 'Amopen', 'Amoxicillin (anhydrous)', 'Amoxicaps', 'Robamox', 'alpha-Amino-p-hydroxybenzylpenicillin', 'Amoxicilina [INN-Spanish]', 'Amoxicilline [INN-French]', 'Amoxicillinum [INN-Latin]', 'Apo-Amoxi', 'AMOXICILLIN PEDIATRIC', 'Amoxycillin Trihydrate', 'BRL-2333', 'Amoxicillin [INN]', '6-(p-Hydroxy-alpha-aminophenylacetamido)penicillanic acid', 'BLP 1410', 'AMOXICILLIN CRYSTALLINE', 'amoxycilin', 'D-(-)-alpha-Amino-p-hydroxybenzylpenicillin', 'Topramoxin', 'Amoxyke', 'Atoksilin', 'CHEBI:2676', 'Demoksil', 'Largopen', 'Moksilin', 'Promoxil', 'Remoxil', 'Damoxy', 'HSDB 3204', 'Ro 10-8756', 'EINECS 248-003-8', 'BL-P 1410', 'D-2-Amino-2-(4-hydroxyphenyl)acetamidopenicillanic acid', 'Amoxicillin (INN)', 'NSC 277174', 'NSC-277174', '6-(D-(-)-p-Hydroxy-alpha-aminobenzyl)penicillin', 'AMOX', 'DTXSID3037044', 'UNII-9EM05410Q9', 'Amoxicillinum trihydricum', 'Amoxicillin hydrate', '6-(D-(-)-alpha-Amino-p-hydroxyphenylacetamido)penicillanic acid', '9EM05410Q9', 'Amoxicillin (as trihydrate)', '(-)-6-(2-Amino-2-(P-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo-(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXCID1017044', 'EC 248-003-8', 'Amoksicillin', 'Kentrocyllin', 'Matasedrin', 'Paradroxil', 'Zamocillin', 'Zamocilline', 'Alfamox', 'Amophar', 'Amoxidal', 'Amoxillat', 'Amoxina', 'Amoxine', 'Flemoxine', 'Galenamox', 'Gramidil', 'Himinomax', 'Izoltil', 'Metifarma', 'Pacetocin', 'Pamocil', 'Pasetocin', 'Siganopen', 'Simplamox', 'Sintopen', 'Velamox', 'Amoran', 'Ciblor', 'NSC277174', 'Amoxi-wolff', 'Uro-clamoxyl', 'Amoxi-Diolan', 'AX', 'Amoksicillin forte', 'A-Gram', 'Dura AX', 'co-amoxiclav (amoxicillin + clavulanic acid)', 'Amoxicillin-ratiopharm', 'AMOXICILLIN (MART.)', 'AMOXICILLIN [MART.]', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-(p-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-, D-', '4-Thia-1-azobicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S)))-', 'amoxicillanyl', 'AMOXICILLINTRIHYDRATE', 'Drg-0075', '6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'UNII-804826J2HU', 'CHEBI:51254', 'Amoxicillin (TN)', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', 'SMR000058707', 'Amoxicillin (trihydrate)', 'AMOXICILLIN (USP IMPURITY)', 'Amoxycillin (trihydrate)', 'AMOXICILLIN (USP MONOGRAPH)', 'PREVPAC COMPONENT AMOXICILLIN', 'TALICIA COMPONENT AMOXICILLIN', 'Amoxicillin (Amoxycillin)', 'AUGMENTIN COMPONENT AMOXICILLIN', 'AMOXICILLIN TRIHYDRATE (MART.)', 'AMOXICILLIN COMPONENT OF PREVPAC', 'AMOXICILLIN COMPONENT OF TALICIA', '(2S,5R,6R)-6-(2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'AMOXICILLIN COMPONENT OF AUGMENTIN', '61336-70-7', 'AMOXICILLIN TRIHYDRATE (EP MONOGRAPH)', 'amoxicillina', 'alpha-Amino-p-hydroxybenzylpenicillin trihydrate', 'CLAVULOX COMPONENT AMOXICILLIN TRIHYDRATE', 'Amoxi-Inject', 'AMOXICILLIN TRIHYDRATE COMPONENT OF CLAVULOX', 'Amoxi-Tabs', 'notoginsenoside-fe', '6beta-((2R)-2-amino-2-(4-hydroxyphenyl)acetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCGC00016797-02', 'NCGC00094586-01', '(2S,5R,6R)-6-(((2R)-2-amino-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Prestwick_713', 'CAS-26787-78-0', 'Amoxicillinum (Latin)', 'MFCD00056860', 'AMOXICILLIN [MI]', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCL(3.2.0)HEPTANE-2-CARBOXYLIC ACID TRIHYDRATE', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate(2S-(2alpha,5alpha,6beta(S*)))-', 'Prestwick0_000357', 'Prestwick1_000357', 'Prestwick2_000357', 'Prestwick3_000357', 'Epitope ID:114241', 'Epitope ID:116054', 'SCHEMBL3427', 'CHEMBL1082', 'AMOXICILLIN [WHO-DD]', 'BSPBio_000453', 'MLS000028632', 'MLS002222248', 'SPBio_002374', 'BPBio1_000499', 'CHEBI:53712', 'GTPL10895', 'HY-B0467A', 'J01CA04', 'LSQZJLSUYDQPKJ-NJBDSQKTSA-N', 'HMS1569G15', 'HMS2096G15', 'HMS2231K23', 'HMS3259P17', 'HMS3713G15', 'AMOXICILLIN ANHYDROUS [HSDB]', 'Tox21_111302', 'BDBM50350464', 's3015', 'AKOS025395540', 'Tox21_111302_1', 'CCG-220357', 'DB01060', 'DS-3835', 'NC00670', 'NCGC00179554-01', 'AC-12263', 'Amoxicillin, potency: >=900 mug per mg', 'C06827', 'D07452', 'EN300-118704', 'A877139', 'Q201928', 'SR-01000721886', 'SR-01000721886-2', 'BRD-K55044200-001-03-9', 'BRD-K55044200-001-15-3', 'Z1515385072', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-3,3-DIMETHYL-7-OXO-(2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-Azabicyclo(3.2.0)Heptane-2-Carboxylic Acid, 6-((Amino(4-Hydroxyphenyl)Acetyl)Amino)-3,3-Dimethyl-7-Oxo-(2S-(2Alpha,5Alpha,6Beta(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[amino (4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, [2S-[2.alpha.,5.alpha.,6.beta.(S*)]]-', 'amoxicillin', 'Amoxicillin (trihydrate)', '61336-70-7']	365.104542	-0.4934199999999989	positive	mcedrug	pluskal_fda_drugs_5005_B17_id
LPMXVESGRSUGHW-HBYQJFLCSA-N	LPMXVESGRSUGHW	CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O	ouabain	['ouabain', 'G-Strophanthin', 'Ouabaine', 'Ouabagenin L-rhamnoside', 'Oubain', 'Purostrophan', 'Ouabain anhydrous', 'Acocantherin', 'Gratus strophanthin', '630-60-4', 'Astrobain', 'Gratibain', 'Ouabain octahydrate', 'Strophoperm', 'Ouabagenin-L-rhamnosid', 'Strophalen', 'Kombetin', 'Strodival', 'Uabaina', 'Acocantherine', 'Rectobaina', 'Solufantina', 'Strophosan', 'G-Strophicor', 'CHEBI:472805', 'G-Strophanthin (JAN)', 'Uabanin', 'MLS000069786', 'CHEMBL222863', 'DTXSID0043765', 'NSC-25485', '5ACL011P69', 'Strophantin-g', 'Quabain', 'SMR000058492', 'Strophanthin-G', 'G-STROPHANTHIN [JAN]', '3-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide', 'Card-20(22)-enolide, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxy-, (1.beta.,3.beta.,5.beta.,11.alpha.)-', 'OBN', 'Ouabain, Octahydrate', 'DTXCID8023765', 'Cardiac glycoside', '4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one', 'CAS-630-60-4', 'Ouabagenin-L-rhamnosid [German]', 'SR-01000076047', 'CCRIS 965', 'UNII-5ACL011P69', 'HSDB 3519', '1ibg', 'NCGC00163473-01', '3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', 'CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1,5,11,14,19-PENTAHYDROXY-, (1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-', 'C29H44O12.8H2O', 'EINECS 211-139-3', 'NSC 25485', 'BRN 0101712', '3a3y', 'Opera_ID_395', 'OUABAIN [MI]', 'OUABAIN [MART.]', 'Prestwick0_000471', 'Prestwick1_000471', 'Prestwick2_000471', 'Prestwick3_000471', 'OUABAIN [WHO-DD]', 'Epitope ID:161502', 'O 3125', 'G-STROPHANTHIN [MI]', 'Lopac0_000943', 'SCHEMBL15433', 'BSPBio_000602', '5-18-05-00625 (Beilstein Handbook Reference)', 'Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,5,11,14,19-pentahydroxy-, (1beta,3beta,5beta,11alpha)-', 'SPBio_002541', 'OUABAIN [EP MONOGRAPH]', 'BPBio1_000664', 'cid_439501', 'GTPL4826', 'OUABAIN ANHYDROUS [HSDB]', 'REGID_for_CID_439501', '3n23', 'HMS2089J19', 'HMS2235A07', 'HMS3262N08', 'Tox21_110024', 'Tox21_112057', 'Tox21_301547', 'Tox21_500943', 'BDBM50286739', 'HB1140', 'AKOS024285581', 'Tox21_112057_1', 'CCG-205024', 'CCG-208243', 'DB01092', 'LP00943', 'SDCCGSBI-0050917.P002', '3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-1,5,11alpha,14,19-pentahydroxycard-20(22)-enolide', '3-(6-Deoxy-alpha-L-mannopyranosyloxy)-1,5,11a,14,19-pentahydroxycard-20(22)-enolide', 'SMP1_000142', 'NCGC00013319-01', 'NCGC00015769-13', 'NCGC00015769-17', 'NCGC00015769-30', 'NCGC00015769-32', 'NCGC00017394-02', 'NCGC00017394-07', 'NCGC00017394-11', 'NCGC00255970-01', 'NCGC00261628-01', 'NCGC00263656-01', 'EU-0100943', 'NS00003260', 'C01443', 'D00112', 'EN300-19631221', 'Q285911', 'SR-01000721848', 'SR-01000076047-1', 'SR-01000076047-5', 'SR-01000721848-2', 'SR-01000721848-4', 'BRD-K35708212-331-03-1', '3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11alpha,14,19-pentahydoxycard-20(22)-enolide', '(1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1,5,11,14,19-PENTAHYDROXYCARD-20(22)-ENOLIDE', '(1alpha,3beta,5beta,11alpha,17alpha)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide', '3-[(6-Deoxy-.alpha.-L-mannopyranosyl)oxy]-1,5,11.alpha.,14,19-pentahydroxycard-20(22)-enolide', '4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-((1R,3S,5S,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-[(1R,3aS,3bR,5aS,7S,9R,9aR,9bS,10R,11aR)-3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one', '4-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', '4-[(R)-1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', '4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', '4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one(Ouabain)', 'Ouabain4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', 'Ouabain (Octahydrate)', '11018-89-6', 'ouabain', 'Ouabain (Octahydrate)', '11018-89-6']	584.283277	-1.5149999999999972	both	mcedrug	pluskal_fda_drugs_5005_B17_id
WDQPAMHFFCXSNU-UHFFFAOYSA-N	WDQPAMHFFCXSNU	CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1	CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1	clofazimine	['clofazimine', '2030-63-9', 'Lamprene', 'Chlofazimine', 'Lampren', 'Clofazimina', 'Clofaziminum', 'NSC-141046', 'B 663 (Pharmaceutical)', 'Clofaziminum [INN-Latin]', 'Clofazimina [INN-Spanish]', 'G 30320', 'B-663', 'N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine', '3-(p-Chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin', '3-(p-Chloroanilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)phenazine', 'B 663', '3-(p-Chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-phenazine', 'G-30320', 'D959AE5USF', '2-Phenazinamine, N,5-bis(4-chlorophenyl)-3,5-dihydro-3-((1-methylethyl)imino)-', 'CHEMBL1083384', 'DTXSID7022839', 'N,5-Bis(4-chlorophenyl)-3,5-dihydro-3-(isopropylimino)phenazin-2-amine', '2-Phenazinamine, 3,5-dihydro-N,5-bis(4-chlorophenyl)-3-((1-methylethyl)imino)-', 'N,5-Bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-2-phenazinamine', 'MFCD00056793', 'MMV687800', 'NSC141046', 'Phenazine, 2,10-dihydro-3-(p-chloroanilino)-10-(p-chlorophenyl)-2-(isopropylimino)-', 'Phenazine, 3-(p-chloroanilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-', 'NCGC00016600-01', 'CAS-2030-63-9', 'N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine', '2-Phenazinamine, N,5-bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-', '3-(p-Chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)phenazine', 'Riminophenazine', '(E)-N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine', 'N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine', 'B 663 (VAN)', '(3Z)-N,5-bis(4-chlorophenyl)-3-[(1-methylethyl)imino]-3,5-dihydrophenazin-2-amine', 'Lamprene (TN)', 'SMR000058704', 'B 663, pharmaceutical', 'SR-05000001807', 'EINECS 217-980-2', 'UNII-D959AE5USF', 'NSC 141046', 'BRN 0060420', 'Colfazimine', 'Clofazimine (JAN/USP/INN)', '(3E)-N,5-bis(4-chlorophenyl)-3-isopropylimino-phenazin-2-amine', 'Clofazimine [USAN:USP:INN:BAN]', 'Prestwick_685', '3-(p-Chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin [German]', 'SMP2_000339', 'B663', 'CPD000058704', 'CLOFAZIMINE [MI]', 'Prestwick0_000376', 'Prestwick1_000376', 'Prestwick2_000376', 'Prestwick3_000376', 'CLOFAZIMINE [INN]', 'CLOFAZIMINE [JAN]', 'CLOFAZIMINE [USAN]', 'B. 663', 'CLOFAZIMINE [VANDF]', 'COLFAZIMINE [VANDF]', 'cid_2794', 'CHEMBL1292', 'CLOFAZIMINE [MART.]', 'BIDD:PXR0147', 'SCHEMBL26757', 'SCHEMBL26758', 'BSPBio_000531', 'CLOFAZIMINE [USP-RS]', 'CLOFAZIMINE [WHO-DD]', 'CLOFAZIMINE [WHO-IP]', '4-25-00-03033 (Beilstein Handbook Reference)', 'MLS000028617', 'MLS001424318', 'MLS006010789', 'SPBio_002452', 'BPBio1_000585', 'CHEBI:3749', 'DTXCID302839', 'GTPL9184', 'SCHEMBL5663361', 'CLOFAZIMINE [ORANGE BOOK]', 'WDQPAMHFFCXSNU-KRUMMXJUSA-N', 'CLOFAZIMINE [EP MONOGRAPH]', 'CLOFAZIMINE [USP IMPURITY]', 'HMS1569K13', 'HMS2052B05', 'HMS2093J10', 'HMS2096K13', 'HMS2231B04', 'HMS3370N05', 'HMS3394B05', 'HMS3652A16', 'HMS3713K13', 'KUC109573N', 'Pharmakon1600-01505974', 'CLOFAZIMINE [USP MONOGRAPH]', 'AMY22515', 'BCP07792', 'CLOFAZIMINUM [WHO-IP LATIN]', 'HY-B1046', 'KSC-27-052A', 'Tox21_110516', 'BDBM50318909', 'BDBM50378783', 'NSC759283', 's4107', 'AKOS015896438', 'AKOS026749881', 'N,5-Bis(4-chlorophenyl)-3,5-dihydro-3-(isopropyliaino)phenazin-2-amine', 'CCG-101159', 'CCG-269477', 'CS-4567', 'DB00845', 'KS-1412', 'NC00409', 'NSC-759283', 'NCGC00016600-02', 'NCGC00016600-03', 'NCGC00016600-04', 'NCGC00016600-05', 'NCGC00016600-07', 'NCGC00016600-08', 'NCGC00016600-09', 'NCGC00179529-01', 'SMR004701474', 'Clofazimine 100 microg/mL in Acetonitrile', 'Phenazine,10-dihydro-2-(isopropylimino)-', 'SBI-0206865.P001', 'C2866', 'FT-0657414', 'NS00011720', 'SW196840-4', 'C06915', 'D00278', 'EN300-267815', 'A814428', 'EN300-21680301', 'Q418611', 'SR-01000000259', 'J-013203', 'SR-01000000259-6', 'SR-05000001807-1', 'SR-05000001807-2', 'BRD-K56614220-001-10-9', 'Z2037279473', 'Clofazimine, European Pharmacopoeia (EP) Reference Standard', 'N,5-bis(4-chlorophenyl)-3-propan-2-ylimino-2-phenazinamine', 'N,5-bis(4-chlorophenyl)-3-propan-2-ylimino-phenazin-2-amine', 'Clofazimine, United States Pharmacopeia (USP) Reference Standard', '2-p-Chloranilino-5-p-chlorphenyl-3,5-dihydro-3-isopropylimino-phenazin', '(3E)-N,5-bis(4-chlorophenyl)-3-[(propan-2-yl)imino]-3,5-dihydrophenazin-2-amine', '(4-Chloro-phenyl)-[5-(4-chloro-phenyl)-3-isopropylimino-3,5-dihydro-phenazin-2-yl]-amine', '2-Phenazinamine,5-bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-', '2-Phenazinamine,5-dihydro-N,5-bis(4-chlorophenyl)-3-[(1-methylethyl)imino]-', '2-Phenazinamine,N,5-bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-', 'Clofazimine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'N,5-Bis(4-chlorophenyl)-3-([1-methylethyl]imino)-3,5-dihydro-2-phenazinamine #', 'N,5-bis(4-chlorophenyl)-3-[(propan-2-yl)imino]-3,5-dihydrophenazin-2-amine', 'Phenazine,10-dihydro-3-(p-chloroanilino)-10-(p-chlorophenyl)-2-(isopropylimino)-', '2458811-14-6', 'clofazimine', 'Clofazimine', '2030-63-9']	472.122152	6.630020000000005	positive	mcedrug	pluskal_fda_drugs_5005_B17_id
JUKPWJGBANNWMW-VWBFHTRKSA-N	JUKPWJGBANNWMW	COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13	COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13	Eplerenone	"['Eplerenone', 'Epoxymexrenone', 'Inspra', '107724-20-9', 'Selara', 'SC-66110', 'Cgp 30083', 'CGP-30083', 'HSDB 7522', 'DTXSID2046094', 'UNII-6995V82D0B', 'CHEBI:31547', 'SC-6611O', '6995V82D0B', 'SC 6110', 'CHEMBL1095097', 'DTXCID0026094', '9,11alpha-Epoxy-17-hydroxy-3-oxo-17alpha-pregn-4-ene-7alpha,21-dicarboxylic acid, gamma-lactone, methyl ester', 'NCGC00159559-02', 'EPLERENONE (MART.)', 'EPLERENONE [MART.]', '7alpha-methoxycarbonyl-3-oxo-9,11alpha-epoxy-17alpha-pregn-4-ene-21,17-carbolactone', 'EPLERENONE (USP-RS)', 'EPLERENONE [USP-RS]', '(+)-Eplerenone', ""methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate"", 'Eplerenone [USAN]', 'eplerenon', 'EPLERENONE (EP MONOGRAPH)', 'EPLERENONE [EP MONOGRAPH]', ""methyl (1'R,2S,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate"", 'Inspra (TN)', 'CAS-107724-20-9', 'eplerenonum', 'Eplerenona', 'Eplerenone [USAN:INN:BAN]', 'Eplerenone- Bio-X', 'EPLERENONE [MI]', 'EPLERENONE [INN]', 'EPLERENONE [JAN]', 'EPLERENONE [HSDB]', 'EPLERENONE [VANDF]', 'EPLERENONE [WHO-DD]', 'SCHEMBL21515', 'GTPL2876', 'Eplerenone (JP17/USAN/INN)', 'EPLERENONE [ORANGE BOOK]', 'Eplerenone, >=98% (HPLC)', 'C03DA04', '<p>C24H30O6</p>', 'JUKPWJGBANNWMW-VWBFHTRKSA-N', 'HMS3413K08', 'HMS3677K08', 'HY-B0251', 'Tox21_111746', 'BDBM50318300', 'HB2527', 's1707', 'AKOS015962307', 'Tox21_111746_1', 'AC-4213', 'CCG-268820', 'DB00700', 'KS-1406', 'NCGC00159559-03', 'BE164415', 'Pregn-4-ene-7,21-dicarboxylic acid, 9,11-epoxy-17-hydroxy-3-oxo-, gamma-lactone, methyl ester, (7alpha,11alpha,17alpha)-', ""Spiro(cyclopenta(7,8)phenanthro(4b,5-b)oxirene-7(3H),2'(3'H)-furan)-10-carboxylic acid, 2,4,4',4a,5',5a,6,6a,8,9,9a,9b,10,11-tetradecahydro-4a,6a-dimethyl-2,5'-dioxo-, methyl ester, (4aS,4bR,5aR,6aS,7 R,9aS,9bR,10R)-"", 'E0905', 'NS00005985', 'D01115', 'AB01274707-01', 'AB01274707_02', 'EN300-6492952', 'A895400', 'Q423804', 'SR-01000942233', 'SR-01000942233-1', ""methyl dimethyl-5'-dioxo-spiro[[?]-[?],2'-tetrahydrofuran]carboxylate"", '9,11alpha-Epoxy-7alpha-(methoxycarbonyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', '(7?,11?,17?)-9,11-Epoxy-17-hydroxy-3-oxo-pregn-4-ene-7,21-dicarboxylic acid ?-lactone methyl ester', '<p>(7?,11?,17?)-9,11-Epoxy-17-hydroxy-3-o xo-pregn-4-ene-7,21-dicarboxylic acid ?-lactone methyl ester</p>', '9,11alpha-Epoxy-17-hydroxy-3-oxo-17alpha-pregn-4-ene-7alpha,21-dicarboxylic Acid gamma-Lactone Methyl Ester', 'PREGN-4-ENE-7,21-DICARBOXYLIC ACID, 9,11-EPOXY-17-HYDROXY-3-OXO-, G-LACTONE, METHYL ESTER, (7.ALPHA.,11.ALPHA.,17.ALPHA)-', 'YNU', 'Eplerenone', 'Eplerenone', '107724-20-9']"	414.204239	3.124500000000002	positive	mcedrug	pluskal_fda_drugs_5005_B17_id
AGJBLWCLQCKRJP-UHFFFAOYSA-N	AGJBLWCLQCKRJP	CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1	CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1	drofenine	['drofenine', '1679-76-1', 'Cycloadiphenine', 'Cycloadiphene', 'Adiphenine H', 'Trasentine-6H', 'Drofenine [INN]', '2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate', '2-(Diethylamino)ethyl alpha-phenylcyclohexaneacetate', 'Trasentine 6H', '4QWV355536', 'NSC-757809', 'Cycloadiphene; Drofenine; Hexahydroadiphenine', 'Drofeninum', 'Drofenina', 'Drofenine [INN-French]', 'Drofeninum [INN-Latin]', 'Drofenina [INN-Spanish]', 'BRN 2059173', 'Drofenin', '2-(Diethylamino)ethyl cyclohexylphenylacetate', 'UNII-4QWV355536', 'alpha-Phenyl-2-(diethylamino)ethylcyclohexaneacetic acid', 'Spectrum_001216', 'alpha-Cyclohexylbenzeneacetic acid 2-(diethylamino)ethyl ester', 'alpha-Phenylcyclohexaneacetic acid 2-(diethylamino)ethyl ester', 'DROFENINE [MI]', 'Prestwick0_000789', 'Prestwick1_000789', 'Prestwick2_000789', 'Prestwick3_000789', 'Spectrum2_000975', 'Spectrum3_001424', 'Spectrum4_000405', 'Spectrum5_001574', 'DROFENINE [WHO-DD]', 'SCHEMBL25124', 'BSPBio_000898', 'BSPBio_003128', 'KBioGR_000670', 'KBioSS_001696', '4-09-00-02145 (Beilstein Handbook Reference)', 'DivK1c_000135', 'SPBio_001009', 'SPBio_002837', 'BPBio1_000988', 'CHEMBL442444', 'DTXSID0048472', 'CHEBI:93825', 'KBio1_000135', 'KBio2_001696', 'KBio2_004264', 'KBio2_006832', 'KBio3_002348', 'AGJBLWCLQCKRJP-UHFFFAOYSA-N', 'NINDS_000135', 'Benzeneacetic acid, .alpha.-cyclohexyl-, 2-(diethylamino)ethyl ester', 'Benzeneacetic acid, alpha-cyclohexyl-, 2-(diethylamino)ethyl ester', 'Cyclohexaneacetic acid, .alpha.-phenyl-, 2-(diethylamino)ethyl ester', 'Cyclohexaneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester', 'NSC 757809', 'IDI1_000135', 'NCGC00178252-01', 'NCGC00178252-02', 'SBI-0051626.P002', 'AB00053588', 'NS00001702', 'AB00053588_08', '2-diethylaminoethyl 2-cyclohexyl-2-phenyl-acetate', 'Q1259495', '2-(Diethylamino)ethyl .alpha.-cyclohexylbenzeneacetate', '2-(Diethylamino)ethyl .alpha.-phenylcyclohexaneacetate', 'BRD-A22267103-003-05-7', 'BRD-A22267103-003-08-1', '2-cyclohexyl-2-phenylacetic acid 2-(diethylamino)ethyl ester', 'Benzeneacetic acid,a-cyclohexyl-,2-(diethylamino)ethyl ester', '3-CYCLOPROPYL-5,6,7,8-TETRAHYDRO-PYRIDO[4,3-E][1,2,4]TRIAZINE', 'Benzeneacetic acid, .alpha.-cyclohexyl-, 2-(diethylamino)ethyl ester, hydrochloride', 'Drofenine (hydrochloride)', '548-66-3', 'drofenine', 'Drofenine (hydrochloride)', '548-66-3']	317.235479	4.180790000000004	positive	mcedrug	pluskal_fda_drugs_5005_B17_id
VXTGHWHFYNYFFV-UHFFFAOYSA-N	VXTGHWHFYNYFFV	CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1	CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1	Albendazole oxide	['Albendazole oxide', 'Albendazole sulfoxide', 'Ricobendazole', '54029-12-8', 'Albendazole S-oxide', 'Rycobendazole', 'Albendazole-sulfoxide', '(+-)-Albendazole sulfoxide', 'Rycoben', 'methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate', 'RS 8852', 'MFCD00797922', 'Methyl 5-(propylsulfinyl)-2-benzimidazolecarbamate', '(+/-)-albendazole sulfoxide', 'Ricobendazole; Albendazole oxide', 'DTXSID4057768', 'CHEBI:16959', 'J39B52TV34', 'methyl N-[5-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'Carbamic acid, (5-propylsulfinyl)-1H-benzimidazol-2-yl)-, methyl ester', 'RS8852', 'RS-8852', 'Albendazole oxide (INN)', '122063-20-1', 'Albendazole-sulfoxide 100 microg/mL in Acetonitrile', 'ALBENDAZOLE OXIDE [INN]', 'Methyl [5-Propylsulphinyl)-1H-benzimidazol-2-yl]carbamate', 'methyl 5-(propylsulfinyl)-1H-benzo[d]imidazol-2-ylcarbamate', 'Methyl (6-(propylsulfinyl)-1H-benzo[d]imidazol-2-yl)carbamate', 'Albendazole oxyde', 'Albendazolum oxidum', 'Oxido de albendazol', 'Albendazole oxyde [INN-French]', 'Albendazolum oxidum [INN-Latin]', 'Oxido de albendazol [INN-Spanish]', 'Albendazole oxide [INN:BAN]', 'UNII-J39B52TV34', 'Methyl (5-propylsulfoxy)2-benzimidazolecarbamate', 'Albendazole sulphoxide', 'CHEMBL1665', 'MLS006011133', 'SCHEMBL321413', 'DTXCID5031557', 'Albendazole Oxide (Ricobendazole)', 'Ricobendazole, >=98% (HPLC)', 'VXTGHWHFYNYFFV-UHFFFAOYSA-N', 'ALBENDAZOLE SULFOXIDE [MI]', 'HMS2090E05', 'HMS3655E16', 'Tox21_113873', 'AC-016', 's1836', 'AKOS015905725', 'AKOS015961126', 'Carbamic acid, [5-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester', 'AS-7013', 'CCG-267255', 'DB13871', 'NCGC00253760-01', 'NCGC00253760-02', 'NCGC00386191-01', 'HY-12785', 'SMR004702911', 'SY059511', 'CAS-54029-12-8', 'ALBENDAZOLE IMPURITY B [EP IMPURITY]', 'CS-0012454', 'FT-0621944', 'NS00000010', 'SW219539-1', 'C02809', 'D07106', 'D81988', 'AB01275491-01', 'AB01275491_02', 'A829917', 'Methyl 5-(Propylsulfinyl)benzimidazole-2-carbamate', 'SR-05000001502', 'J-519545', 'SR-05000001502-1', 'Q27102154', 'Albendazole sulfoxide, VETRANAL(TM), analytical standard', 'Methoxy-N-[5-(propylsulfinyl)benzimidazol-2-yl]carboxamide', 'methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate', 'methyl N-(5-propylsulfinyl-1H-benzimidazol-2-yl)carbamate', 'Albendazole-sulfoxide 1000 microg/mL in Acetonitrile:Methanol', 'Methyl [5-(propane-1-sulfinyl)-1H-benzoimidazol-2-yl]-carbamate', 'METHYL N-(5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YL)CARBAMATE', 'N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamic acid methyl ester', '[5-(Propylsulfinyl)-1H-benzimidazol-2-yl]carbamic acid, methyl ester', 'METHYL (5-(PROPYLSULFINYL)-1H-BENZO(D)IMIDAZOL-2-YL)CARBAMATE', 'methyl N-[6-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'Carbamic acid, N-[5-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester?', '122063-21-2', 'Albendazole oxide', 'Albendazole sulfoxide', '54029-12-8']	281.083412	1.3417599999999998	both	mcedrug	pluskal_fda_drugs_5005_B17_id
LSQZJLSUYDQPKJ-NJBDSQKTSA-N	LSQZJLSUYDQPKJ	CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	amoxicillin	['amoxicillin', 'Amoxycillin', '26787-78-0', 'Amoxicillin anhydrous', 'Amoxicilline', 'p-Hydroxyampicillin', 'Amopenixin', 'Amolin', 'Moxal', 'D-Amoxicillin', 'Amoxil', 'Amoxicillinum', 'Amoxicilina', 'Clamoxyl', 'Amoxiden', 'Amoxivet', 'Anemolin', 'Bristamox', 'Delacillin', 'Flemoxin', 'Hiconcil', 'Histocillin', 'Imacillin', 'Unicillin', 'Vetramox', 'Amoclen', 'Aspenil', 'Cemoxin', 'Efpenix', 'Piramox', 'Amoxi', 'Sumox', 'Amoxi-Mast', 'Sawamox PM', 'Metafarma capsules', 'Metifarma capsules', 'Moxatag', 'Ospamox', 'Amopen', 'Amoxicillin (anhydrous)', 'Amoxicaps', 'Robamox', 'alpha-Amino-p-hydroxybenzylpenicillin', 'Amoxicilina [INN-Spanish]', 'Amoxicilline [INN-French]', 'Amoxicillinum [INN-Latin]', 'Apo-Amoxi', 'AMOXICILLIN PEDIATRIC', 'Amoxycillin Trihydrate', 'BRL-2333', 'Amoxicillin [INN]', '6-(p-Hydroxy-alpha-aminophenylacetamido)penicillanic acid', 'BLP 1410', 'AMOXICILLIN CRYSTALLINE', 'amoxycilin', 'D-(-)-alpha-Amino-p-hydroxybenzylpenicillin', 'Topramoxin', 'Amoxyke', 'Atoksilin', 'CHEBI:2676', 'Demoksil', 'Largopen', 'Moksilin', 'Promoxil', 'Remoxil', 'Damoxy', 'HSDB 3204', 'Ro 10-8756', 'EINECS 248-003-8', 'BL-P 1410', 'D-2-Amino-2-(4-hydroxyphenyl)acetamidopenicillanic acid', 'Amoxicillin (INN)', 'NSC 277174', 'NSC-277174', '6-(D-(-)-p-Hydroxy-alpha-aminobenzyl)penicillin', 'AMOX', 'DTXSID3037044', 'UNII-9EM05410Q9', 'Amoxicillinum trihydricum', 'Amoxicillin hydrate', '6-(D-(-)-alpha-Amino-p-hydroxyphenylacetamido)penicillanic acid', '9EM05410Q9', 'Amoxicillin (as trihydrate)', '(-)-6-(2-Amino-2-(P-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo-(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXCID1017044', 'EC 248-003-8', 'Amoksicillin', 'Kentrocyllin', 'Matasedrin', 'Paradroxil', 'Zamocillin', 'Zamocilline', 'Alfamox', 'Amophar', 'Amoxidal', 'Amoxillat', 'Amoxina', 'Amoxine', 'Flemoxine', 'Galenamox', 'Gramidil', 'Himinomax', 'Izoltil', 'Metifarma', 'Pacetocin', 'Pamocil', 'Pasetocin', 'Siganopen', 'Simplamox', 'Sintopen', 'Velamox', 'Amoran', 'Ciblor', 'NSC277174', 'Amoxi-wolff', 'Uro-clamoxyl', 'Amoxi-Diolan', 'AX', 'Amoksicillin forte', 'A-Gram', 'Dura AX', 'co-amoxiclav (amoxicillin + clavulanic acid)', 'Amoxicillin-ratiopharm', 'AMOXICILLIN (MART.)', 'AMOXICILLIN [MART.]', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-(p-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-, D-', '4-Thia-1-azobicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S)))-', 'amoxicillanyl', 'AMOXICILLINTRIHYDRATE', 'Drg-0075', '6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'UNII-804826J2HU', 'CHEBI:51254', 'Amoxicillin (TN)', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', 'SMR000058707', 'Amoxicillin (trihydrate)', 'AMOXICILLIN (USP IMPURITY)', 'Amoxycillin (trihydrate)', 'AMOXICILLIN (USP MONOGRAPH)', 'PREVPAC COMPONENT AMOXICILLIN', 'TALICIA COMPONENT AMOXICILLIN', 'Amoxicillin (Amoxycillin)', 'AUGMENTIN COMPONENT AMOXICILLIN', 'AMOXICILLIN TRIHYDRATE (MART.)', 'AMOXICILLIN COMPONENT OF PREVPAC', 'AMOXICILLIN COMPONENT OF TALICIA', '(2S,5R,6R)-6-(2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'AMOXICILLIN COMPONENT OF AUGMENTIN', '61336-70-7', 'AMOXICILLIN TRIHYDRATE (EP MONOGRAPH)', 'amoxicillina', 'alpha-Amino-p-hydroxybenzylpenicillin trihydrate', 'CLAVULOX COMPONENT AMOXICILLIN TRIHYDRATE', 'Amoxi-Inject', 'AMOXICILLIN TRIHYDRATE COMPONENT OF CLAVULOX', 'Amoxi-Tabs', 'notoginsenoside-fe', '6beta-((2R)-2-amino-2-(4-hydroxyphenyl)acetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCGC00016797-02', 'NCGC00094586-01', '(2S,5R,6R)-6-(((2R)-2-amino-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Prestwick_713', 'CAS-26787-78-0', 'Amoxicillinum (Latin)', 'MFCD00056860', 'AMOXICILLIN [MI]', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCL(3.2.0)HEPTANE-2-CARBOXYLIC ACID TRIHYDRATE', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate(2S-(2alpha,5alpha,6beta(S*)))-', 'Prestwick0_000357', 'Prestwick1_000357', 'Prestwick2_000357', 'Prestwick3_000357', 'Epitope ID:114241', 'Epitope ID:116054', 'SCHEMBL3427', 'CHEMBL1082', 'AMOXICILLIN [WHO-DD]', 'BSPBio_000453', 'MLS000028632', 'MLS002222248', 'SPBio_002374', 'BPBio1_000499', 'CHEBI:53712', 'GTPL10895', 'HY-B0467A', 'J01CA04', 'LSQZJLSUYDQPKJ-NJBDSQKTSA-N', 'HMS1569G15', 'HMS2096G15', 'HMS2231K23', 'HMS3259P17', 'HMS3713G15', 'AMOXICILLIN ANHYDROUS [HSDB]', 'Tox21_111302', 'BDBM50350464', 's3015', 'AKOS025395540', 'Tox21_111302_1', 'CCG-220357', 'DB01060', 'DS-3835', 'NC00670', 'NCGC00179554-01', 'AC-12263', 'Amoxicillin, potency: >=900 mug per mg', 'C06827', 'D07452', 'EN300-118704', 'A877139', 'Q201928', 'SR-01000721886', 'SR-01000721886-2', 'BRD-K55044200-001-03-9', 'BRD-K55044200-001-15-3', 'Z1515385072', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-3,3-DIMETHYL-7-OXO-(2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-Azabicyclo(3.2.0)Heptane-2-Carboxylic Acid, 6-((Amino(4-Hydroxyphenyl)Acetyl)Amino)-3,3-Dimethyl-7-Oxo-(2S-(2Alpha,5Alpha,6Beta(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[amino (4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, [2S-[2.alpha.,5.alpha.,6.beta.(S*)]]-', 'amoxicillin', 'Amoxicillin', '26787-78-0']	365.104542	-0.4934199999999989	both	mcedrug	pluskal_fda_drugs_5005_B18_id
WUZYKBABMWJHDL-UHFFFAOYSA-N	WUZYKBABMWJHDL	Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1	Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1	Rupatadine	['Rupatadine', '158876-82-5', 'Rinialer', 'Pafinur', 'Rupax', '8-Chloro-11-(1-((5-methylpyridin-3-yl)methyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Alergoliber', 'Rupatadine [INN]', 'Rupafin', 'UNII-2AE8M83G3E', '2AE8M83G3E', 'UR-12592', 'CHEMBL91397', 'Rupatadine (INN)', '13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-', '8-Chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridyl)methyl)-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine', '5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-', 'UR12592', 'Rupatidine', 'Rupafi', '8-Chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Rupatadine free base', 'RUPATADINE [MI]', 'RUPATADINE [MART.]', 'RUPATADINE [WHO-DD]', 'SCHEMBL27703', 'GTPL10103', 'DTXSID00166534', 'CHEBI:135673', 'WUZYKBABMWJHDL-UHFFFAOYSA-N', 'BCP02444', 'BDBM50036935', 'AKOS015907788', 'AC-4726', 'CS-3481', 'DB11614', 'SB17506', 'NCGC00386213-04', '8-chloro-11-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine', 'HY-13511', 'FT-0656455', 'NS00009972', 'D07407', 'F77181', 'EN300-1272665', 'A883340', 'Q423450', 'SR-01000945073', 'Q-201687', 'SR-01000945073-1', 'Z2681891941', '13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^{3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '13-chloro-2-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '8-chloro-11-(1-[(5-methyl-3-pyridyl)methyl]-4-piperidyliden)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridyl)methyl]-4-piperidylidene]-5h-benzo[5,6]cyclohepta[1,2-b]pyridine;', 'Rupatadine (Fumarate)', '182349-12-8', 'Rupatadine', 'Rupatadine (Fumarate)', '182349-12-8']	415.181526	5.306660000000005	positive	mcedrug	pluskal_fda_drugs_5005_B18_id
MQHLMHIZUIDKOO-AYHJJNSGSA-N	MQHLMHIZUIDKOO	CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1	CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1	Amorolfine	['Amorolfine', '78613-35-1', 'Amorolfinum', 'Amorolfina', 'DTXSID0046690', 'CHEBI:599440', 'cis-4-[3-[4-(1,1-Dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine', 'NCGC00167524-01', '(+-)-cis-2,6-Dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine', '(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine', 'DTXCID8026690', 'Amorolfine (as hydrochloride)', 'cis-2,6-Dimethyl-4-(2-methyl-3-(4-(tert-pentyl)phenyl)propyl)morpholine', 'meso-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine', 'meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine', 'CAS-78613-35-1', 'Loceryl (TN)', 'Amorolfine (USAN/INN)', 'SCHEMBL150666', 'CHEMBL489411', 'MQHLMHIZUIDKOO-AYHJJNSGSA-N', 'HMS2089I20', 'AMY32521', 'EX-A4134', 'Tox21_112521', 'DL-246', 'AKOS015896221', 'Tox21_112521_1', 'AC-1982', 'DB09056', '(2R,6S)-4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl-propyl]-2,6-dimethyl-morpholine', 'NCGC00167524-02', 'NCGC00167524-03', 'NS00010653', 'D02923', 'AB01274715-01', 'AB01274715-02', 'AB01274715_03', 'AB01274715_04', 'A839459', 'EN300-18563881', 'Q123195', 'SR-05000001441', 'SR-05000001441-1', '(+/-)-cis-2,6-dimethyl-4-[2-methyl-3-(p-t-pentylphenyl)propyl]-morpholin', '(2S,6R)-2,6-dimethyl-4-(2-methyl-3-(4-tert-pentylphenyl)propyl)morpholine', '(2S,6R)-4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl-propyl]-2,6-dimethyl-morpholine', 'Amorolfine (hydrochloride)', '78613-38-4', 'Amorolfine', 'Amorolfine (hydrochloride)', '78613-38-4']	317.271865	4.552580000000004	positive	mcedrug	pluskal_fda_drugs_5005_B18_id
XNYZHCFCZNMTFY-UHFFFAOYSA-N	XNYZHCFCZNMTFY	N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1	N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1	DIMINAZENE	"['DIMINAZENE', '536-71-0', 'berenil', ""4,4'-(Diazoamino)benzamidine"", 'Diminazenum', 'Diminazeno', 'Azidin', 'DIMINAZEN', ""4,4'-(1-Triazene-1,3-diyl)bis-benzenecarboximidamide"", 'Diminazene [INN]', ""4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide"", '4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide', 'CHEBI:81724', 'Diminazene [WHO-DD]', ""Benzenecarboximidamide, 4,4'-(1-triazene-1,3-diyl)bis-"", 'Y5G36EEA5Z', 'Beronal', 'Bevenil', 'DIMINAZENE DIHYDROCHLORIDE', 'Diminazine', '1443105-71-2', ""4,4'-(1-Triazene-1,3-diyl)bis[benzenecarboximidamide]"", 'Pirocide', '4-(2-(4-Carbamimidoylphenyl)iminohydrazinyl)benzenecarboximidamide', 'Diminazene [INN:BAN]', 'Diminazenum [INN-Latin]', 'Diminazeno [INN-Spanish]', 'BRN', 'NSC114835', 'EINECS 208-644-6', 'UNII-Y5G36EEA5Z', 'diminazene-aceturate', 'Berenil (aceturate 2:1)', 'Diminazene [INN:WHO-DD]', 'CHEMBL35241', 'SCHEMBL120719', ""4,4'-(1-Triazene-1,3-diyl)bisbenzenecarboximidamide"", 'DTXSID7043792', 'GTPL10307', 'GLXC-25308', 'BCP13959', 'BDBM50000999', 'RB8007', 'AKOS015895569', 'DB03608', 'AC-22588', 'AS-75445', 'CS-0453371', 'FT-0655564', 'NS00011721', 'C18388', 'AB01563384_01', 'AB01563384_02', 'A829723', 'Q410958', ""4,4'-triaz-1-ene-1,3-diyldibenzenecarboximidamide"", '4-[(2E)-2-(4-carbamimidoylphenyl)iminohydrazino]benzamidine', ""DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE"", '4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide', ""4-[2-(4-carbamimidoylphenyl)iminohydrazino]benzamidine;4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide"", 'Diminazene aceturate', 'Diminazene diaceturate', '908-54-3', 'Diminazene (aceturate)', 'Diminazene (diaceturate)', 'CHEBI:82615', '1,3-Bis(p-amidinophenyl)triazene bis(N-acetylglycinate)', 'JI8SAD85NO', 'Diminazene aceturate 100 microg/mL in Acetonitrile:Water', ""4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide bis(2-acetamidoacetate)"", 'Di-(4-amidinophenyl)-triazine-(N-1,3)-diaceturate', '4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzene-carboximidamide Diaceturate', 'NSC-114835', 'CHEMBL380216', 'DTXSID4022945', 'SCHEMBL11311441', 'DIMINAZENE ACETURATE [MI]', 'diminazene bis(N-acetylglycinate)', 'OKQSSSVVBOUMNZ-UHFFFAOYSA-N', 'HMS3264M22', 'HMS3652K14', 'DIMINAZENE ACETURATE [MART.]', 'MFCD00058386', 's4104', 'AKOS025310610', 'AKOS030243015', 'CCG-213828', 'Diminazene aceturate, analytical standard', 'AS-14290', 'HY-12404', 'CS-0011255', 'NS00079552', 'SW219273-1', 'Diminazene 1000 microg/mL in Acetonitrile:Water', 'A916389', 'W-100324', 'Q27156132', 'Diminazene Aceturate is known as an anti-protozoal diamidine.', ""4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide bis(acetylglycinate)"", ""(E)-4,4'-(triaz-1-ene-1,3-diyl)dibenzimidamide bis(2-acetamidoacetate)"", '(triaz-1-ene-1,3-diyldi-4,1-phenylene)bis(iminomethanaminium) bis(acetamidoacetate)', '2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide', ""4,4'-(1-Triazene-1,3-diyl)bis[benzenecarboximidamide] bis(N-acetylglycinate)"", 'N-acetylglycine - 4-[(1E)-3-{4-[amino(imino)methyl]phenyl}triaz-1-en-1-yl]benzenecarboximidamide (2:1)', 'DIMINAZENE', 'Diminazene (aceturate)', '908-54-3']"	281.138893	1.4949	negative	mcedrug	pluskal_fda_drugs_5005_B18_id
LTXREWYXXSTFRX-QGZVFWFLSA-N	LTXREWYXXSTFRX	CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C	Linagliptin	['Linagliptin', '668270-12-0', 'Tradjenta', 'Ondero', 'BI 1356', 'BI-1356', 'Linagliptin (BI-1356)', 'Trajenta', 'Trazenta', 'BI-1356-BS', 'BS 1356 BS', 'UNII-3X29ZEJ4R2', '3X29ZEJ4R2', 'CHEBI:68610', 'BI-1356BS', 'HSDB 8204', 'BI 1356 BS', 'BS-1356-BS', '(R)-8-(3-Amino-piperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione', 'ione', 'CHEMBL237500', 'GLYXAMBI COMPONENT LINAGLIPTIN', '(R)-8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methylquinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione', 'LINAGLIPTIN COMPONENT OF GLYXAMBI', 'TRIJARDY XR COMPONENT LINAGLIPTIN', 'JENTADUETO COMPONENT OF LINAGLIPTIN', 'LINAGLIPTIN COMPONENT OF JENTADUETO', 'LINAGLIPTIN COMPONENT OF TRIJARDY XR', 'LINAGLIPTIN (MART.)', 'LINAGLIPTIN [MART.]', '(R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione', '1H-Purine-2,6-dione, 8-((3R)-3-amino-1-piperidinyl)-7-(2-butynyl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-', '8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione', '8-[(3r)-3-Aminopiperidin-1-Yl]-7-But-2-Yn-1-Yl-3-Methyl-1-[(4-Methylquinazolin-2-Yl)methyl]-3,7-Dihydro-1h-Purine-2,6-Dione', '(R)-8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione', '8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3- methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione', '8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione', 'linagliptine', 'linagliptinum', 'Linagliptina', 'Linaglitpin', 'Linagliptin [USAN:INN:JAN]', 'Tradjenta (TN)', '8-((3R)-3-AMINOPIPERIDIN-1-YL)-7-(BUT-2-YN-1-YL)-3-METHYL-1-((4-METHYLQUINAZOLIN-2-YL)METHYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE', 'BI1356', '8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione', 'LINAGLIPTIN [MI]', 'LINAGLIPTIN [INN]', 'LINAGLIPTIN [JAN]', 'LINAGLIPTIN [USAN]', 'LINAGLIPTIN [VANDF]', 'LINAGLIPTIN [WHO-DD]', 'MLS006010217', 'SCHEMBL160188', 'Linagliptin (JAN/USAN/INN)', 'GTPL6318', 'A10BH05', 'AMY8953', 'EX-A076', 'LINAGLIPTIN [ORANGE BOOK]', 'LTXREWYXXSTFRX-QGZVFWFLSA-N', 'BCPP000185', 'DTXSID201021653', 'BCP02462', 'BDBM50228403', 'MFCD14635356', 's3031', 'AKOS015951179', 'AKOS015995251', 'AC-8761', 'BCP9000854', 'CCG-269463', 'CS-0637', 'DB08882', 'NCGC00346655-01', 'NCGC00346655-02', 'AS-35080', 'BL164627', 'HY-10284', 'SMR004701306', 'NS00098773', 'SW219813-1', 'D09566', 'AB01563307_01', 'AB01563307_03', 'EN300-6481354', 'Q909745', 'J-519354', 'Z2235801970', '(R)-8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione', '1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(R)-aminopiperidin-1-yl)xanthine', '1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(R)aminopiperidin-1-yl)xanthine', '1-[(4-methyl-quinazolin-2yl) methyl]-3-methyl-7-(2-butyn-1-yl)-8-[3-(R) amino-piperidin-1-yl]-xanthine', '1-[(4-Methylquinazolin-2-yl)-methyl]-3-methyl-7-(2-butin-1-yl)-8-(3-(R)-aminopiperidin-1-yl)-xanthine', '1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-(3-(R)-aminopiperidin-1-yl)-xanthine', '1233245-11-8', '1H-PURINE-2,6-DIONE, 8-((3R)-3-AMINO-1-PIPERIDINYL)-7-(2-BUTYNYL)-3,7-DIHYDRO-3-METHYL-1-((4-METHYL-2- QUINAZOLINYL)METHYL)-', '8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d', '8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d ione', 'Linagliptin', 'Linagliptin', '668270-12-0']	472.233522	1.600330000000001	positive	mcedrug	pluskal_fda_drugs_5005_B18_id
MLBVMOWEQCZNCC-OEMFJLHTSA-N	MLBVMOWEQCZNCC	CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	Fosamprenavir	['Fosamprenavir', '226700-79-4', 'GW433908', 'Fosamprenavir [INN]', 'FOS-APV', 'GW-433908', 'VX-175', 'VX 175', 'Fosamprenavir (INN)', '[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate', 'WOU1621EEG', 'CHEBI:82941', 'GW433908A', 'fos-amprenavir', 'Amprenavir phosphate', 'GW 433908', 'Telzir(TM)', 'Lexiva (TM)', 'HSDB 7340', 'UNII-WOU1621EEG', '(3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)carbamic acid C-(tetrahydro-3-furanyl) ester', 'GW433908A (*Sodium Salt*)', 'GW433908G (*Calcium Salt*)', 'GW 908', 'GW-908', 'GW908 cpd', 'VX175 cpd', 'FOSAMPRENAVIR [MI]', 'CHEMBL1664', 'FOSAMPRENAVIR [HSDB]', 'SCHEMBL34080', 'FOSAMPRENAVIR [VANDF]', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)-, C-((3S)-tetrahydro-3-furanyl) ester', 'FOSAMPRENAVIR [WHO-DD]', 'DTXSID2048296', 'GTPL12682', 'DTXSID20861514', 'MLBVMOWEQCZNCC-OEMFJLHTSA-N', 'VX175', 'CS-M2417', 'EX-A6824', 'AKOS032960329', 'DB01319', '((3S)Oxolan-3-yloxy)-N-((1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-(phosphonooxy)propyl)carboxamide', '[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-phosphonooxy-propyl]carbamate', 'AS-56492', 'FPV', 'HY-78726', 'NS00007849', 'C12723', 'D02497', 'EN300-19659831', 'Q1385311', '(3S)-TETRAHYDRO-3-FURYL ((.ALPHA.S)-.ALPHA.-((1R)-1-HYDROXY-2-(N1-ISOBUTYLSULFANILAMIDO)ETHYL)PHENETHYL)CARBAMATE PHOSPHATE (ESTER)', '(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-phenyl-3-(phosphonooxy)butan-2-yl]carbamate', '(S)-TETRAHYDROFURAN-3-YL ((2S,3R)-4-(4-AMINO-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYL-3-(PHOSPHONOOXY)BUTAN-2-YL)CARBAMATE', '{[(2R,3S)-1-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid', '{[(2R,3S)-1-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid', '1257693-05-2', 'CARBAMIC ACID, ((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-1-(PHENYLMETHYL)-2-(PHOSPHONOOXY)PROPYL)-, C-(3S)-TETRAHYDRO-3-FURANYL) ESTER', 'N-[3-[N-(4-aminophenylsulfonyl)-N-isobutylamino]-1(s)-benzyl-2(r)-(phosphonooxyl)propyl]carbamic acid tetrahydrofuran-3(s)-yl ester', 'rel-(3R)-Tetrahydro-3-furanyl N-[(1R,2S)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)-2-(phosphonooxy)propyl]carbamate', 'Fosamprenavir', 'Fosamprenavir', '226700-79-4']	585.190987	1.97647	both	mcedrug	pluskal_fda_drugs_5005_B18_id
YGSDEFSMJLZEOE-UHFFFAOYSA-N	YGSDEFSMJLZEOE	O=C(O)c1ccccc1O	O=C(O)c1ccccc1O	salicylic acid	"['salicylic acid', '2-Hydroxybenzoic acid', '69-72-7', 'o-hydroxybenzoic acid', '2-Carboxyphenol', 'o-Carboxyphenol', 'Rutranex', 'Salonil', 'Retarder W', 'Duoplant', 'Keralyt', 'Psoriacid-S-stift', 'Freezone', 'Saligel', 'Ionil', 'Salicylic acid soap', 'Stri-Dex', 'Verrugon', 'Salicylic acid collodion', 'Benzoic acid, 2-hydroxy-', 'Acidum salicylicum', 'Trans-Ver-Sal', '2-Hydroxybenzenecarboxylic acid', 'Phenol-2-carboxylic acid', 'Orthohydroxybenzoic acid', 'Salicyclic acid', 'Acido salicilico', 'Kyselina salicylova', 'Salicylic acid, tech.', 'Duofilm', 'Ionil-Plus', ""Dr. Scholl's callus removers"", 'Clear away wart remover', 'Duofil wart remover', 'Domerine', 'Occlusal', 'Sebucare', 'Sebulex', 'Mediplast pads', 'Akurza Lotion', 'Hydrisalic Gel', 'Kyselina 2-hydroxybenzoova', 'Akurza Cream', 'Ionil plus', 'Salex Lotion', 'Salex Cream', 'DuoPlant Gel', 'Caswell No. 731', ""Dr. Scholl's corn removers"", 'Kyselina salicylova [Czech]', 'salicylicum acidum', 'DHS Sal Shampoo', 'P&S Shampoo', ""Dr. Scholl's wart remover kit"", 'Durasal', 'Acido salicilico [Italian]', 'NSC 180', 'Advanced pain relief corn removers', 'Acido o-idrossibenzoico', '2-hydroxy-benzoic acid', 'Kyselina 2-hydroxybenzoova [Czech]', 'Benzoic acid, hydroxy-', 'Advanced pain relief callus removers', 'CCRIS 6714', 'HSDB 672', 'Acido o-idrossibenzoico [Italian]', 'AI3-02407', 'Propa pH Peel-Off Acne Mask', 'Salicylic acid & Sulfur Soap', 'EPA Pesticide Chemical Code 076602', 'Anti-blemish', 'CHEBI:16914', 'BRN 0774890', 'NSC-180', 'UNII-O414PZ4LPZ', 'EINECS 200-712-3', 'O414PZ4LPZ', 'MFCD00002439', 'DTXSID7026368', 'FEMA NO. 3985', 'Bazuka Extra Strength Gel', 'CHEMBL424', 'Salicylic acid [USP:JAN]', 'MLS000069653', 'DTXCID206368', 'NSC180', '29656-58-4', 'K 537', 'EC 200-712-3', 'ATA fraction 10, ammonium salt', 'NCGC00159447-05', 'SMR000059163', 'Acid, Salicylic', 'ortho-Hydroxybenzoic Acid', 'Salicylic acid (USP:JAN)', 'SALICYLIC ACID (USP)', 'SALICYLIC ACID [USP]', 'o Hydroxybenzoic Acid', 'SALICYLIC ACID (MART.)', 'SALICYLIC ACID [MART.]', 'SALICYLIC ACID (USP-RS)', 'Salicylic acid [USAN:JAN]', 'SALICYLIC ACID [USP-RS]', '2 Hydroxybenzoic Acid', 'Acid, o-Hydroxybenzoic', 'Acid, 2-Hydroxybenzoic', 'ortho Hydroxybenzoic Acid', 'SALICYLIC ACID (EP IMPURITY)', 'SALICYLIC ACID [EP IMPURITY]', 'SALICYLIC ACID (EP MONOGRAPH)', 'SALICYLIC ACID [EP MONOGRAPH]', 'Acid, ortho-Hydroxybenzoic', 'SALICYLIC ACID (USP MONOGRAPH)', 'SALICYLIC ACID [USP MONOGRAPH]', 'CAS-69-72-7', 'LAMIVUDINE IMPURITY C (EP IMPURITY)', 'LAMIVUDINE IMPURITY C [EP IMPURITY]', 'MESALAZINE IMPURITY H (EP IMPURITY)', 'MESALAZINE IMPURITY H [EP IMPURITY]', 'NSC629474', 'phenol derivative, 7', 'Salicylic acid (TN)', 'SULFASALAZINE IMPURITY H (EP IMPURITY)', 'SULFASALAZINE IMPURITY H [EP IMPURITY]', 'ACETYLSALICYLIC ACID IMPURITY C (EP IMPURITY)', 'ACETYLSALICYLIC ACID IMPURITY C [EP IMPURITY]', 'liquid', 'Aftaseptic', 'Azurechelin', 'Klearactil', 'Neutrogena', 'Quitacallos', 'Trulyclear', 'Acneclir', 'Acneworx', 'Acnisal', 'Bioarpil', 'Blemfree', 'Dermoneen', 'Jinhancho', 'Kingskin', 'Mediplast', 'Noxzema', 'Nusaderm', 'pHisoderm', 'Psoracare', 'Salicylic acid (6CI,8CI)', 'Stridex', 'StridexMaximum', 'Veraciti', 'Verruguin', 'Virasal', 'Acneen', 'ClearSynergy', 'salicylic gel', 'salicylic-acid', 'Salvax', 'StrataClear', 'ApotheCare', 'Biore', 'Blackhead scrub', 'CornStick', 'Neora', 'Salex', 'Scalp', 'Toner', 'WartStick', 'Zapne', 'BioSebMousse', 'Blemish serum', 'GlyCylic', 'RayaSal', 'SaliSkin', 'StridexEssential', 'StridexSensitive', 'YourGoodSkin', 'Acne Cleansing', 'Acne Reparatif', 'BioSeb', 'Callus Removers', 'Cleansing Wipes', 'Clearasil Ultra', 'Clearing Tonic', 'Daily Cleansing', 'Dermaclear Mask', 'Dermaclear Pads', 'Facial Cleanser', 'Hasol Intensive', 'Medicated Wash', 'Narasoo Healing', 'Preparing Tonic', 'Prosoria Scalp', 'Psoriasis Cream', 'SaliCo', 'Salicylic Acide', 'Salicylic Aclid', 'Salicyllic Acid', 'Acnezzol Base', 'Ala-septic', 'Anti Dandruff', 'Balancing Act', 'Clearprep Fx', 'Corn Removers', 'Equate Beauty', 'Glycare Acne', 'Paulas Choice', 'Quick Action', 'Scalp Revival', 'Scantily Pad', 'SeboRaserShampoo', 'Soft Services', 'Wart Removers', 'Anti-acne', 'Acne Cream', 'Acne Drying', 'Acne Prone', 'Acne Scrub', 'Acne Toner', 'Acne Wipes', 'Body Spray', 'Broda Acne', 'Clarifying Toner', 'Clear Skin', 'Dandruff Shampoo', 'Dermaclear Serum', 'Dial AcneAcne', 'Foaming Cleanser', 'Liva Clean', 'SaliSkin Wash', 'Spot Check', 'clear days ahead', 'Roothouse EnCore', 'Acne Wash', 'Acni Spot', 'Bensal Hp', 'Body Wash', 'Obeo Hair', 'Solva-Ker', 'Ultrasal-ER', 'Angryhead Premium', 'Blemish Vanishing', 'Bye-Bye Pimples', 'Clear Acne Body', 'Nixoderm Unguento', 'Nizoral Psoriasis', 'Pro Clear Serum', 'Skin Rescue Set', 'Skincoach CLEAN', 'Spotless Cleanser', 'Stridex Essential', 'Acne Body Wash', 'ACNE Moisturizer', 'Acne WashKissable', 'Broda Acne Spa', 'Elf Zit Zapper', 'Let Me Clarify', 'Peace Out Acne', 'Pro Clear Foam', 'Wart Remover set', 'WartStick Plantar', 'Acne Shave Cream', 'Acne Toner Serum', 'Clear Pore Serum', 'Clear Up Prep', 'Cvs Scalp Relief', 'Gel Corn Remover', 'Perfect Me Serum', 'Salicylic acid rs', 'Wart Remover Gel', 'Atrix System 1', 'Clearing Mattifier', 'Dhs Sal', 'Itch No More', 'Overnight Clearing', 'purity made simple', 'Yat Tip Xiao', '2%Salicylic Acid', 'Acne Relief Cream', 'AntiDandruffShampoo', 'Cln Acne Cleanser', 'Foaming acne scrub', 'NAS Toner', 'Oily Sk Cleansing', 'Salicylic acid gel', 'Solv X', 'Wart Remover Pads', 'Yat Tip Tor', 'Evening Moisturizer', 'Kenkoderm Psoriasis', 'Acne Face Cleanser', 'Acne Treatment Gel', 'All Acne Treatment', 'Asepxia Acne Wipes', 'Assured Acne Cream', 'Clear Up Cleansing', 'Clearing Skin Wash', 'DayTime Moisturizer', 'Gel Callus Remover', 'Narasoo Hair Tonic', 'OKAY Body Wash', 'OKAY Facial Wash', 'Ouai Anti-Dandruff', 'Skin Clearify Mask', 'WartrolWart Remover', 'Hope In A Bottle', 'AHA/BHA Swipes', 'HairSanity Step 2', 'MG217 Psoriasis', 'Salic-2', '2% Salicylic acid', '3 in 1 Cleanser', 'Acne Cleansing Pads', 'Acne TonerBiolements', 'Acne Treatment Pads', 'Blemish Control Bar', 'Body Acne Treatment', 'Charcoal Acne Scrub', 'Clear Cell Cleanser', 'Exfoliating Cleanser', 'Four Season Essence', 'hydroxy-benzoic acid', 'Liquid Wart Remover', 'Medicated Acne Pads', 'Miracle Rash Repair', 'NatriaAcne Treatment', 'OKAY Facial Scrub', 'OKAY Facial Serum', 'OKAY Facial Toner', 'OXY Cleansing Pads', 'Purifying Clay Mask', 'Salicylic Acid Swab', 'Salicylic Acid Wash', 'ScalpCV68', 'Skin Renewing Cream', 'St. Ives', 'Therapeutic Hydrogel', 'Wart Remover Liquid', 'Keralyt3 PERCENT', 'PCA Gel', 'Salicylic Acid 2%', 'Salicylic Acid 3%', 'Salisylic Acid 1%', 'CMC_13852', 'Daily Face WashCVS', 'Fostex (Salt/Mix)', 'Pernox (Salt/Mix)', 'SA Foaming Cleanser', 'Spot On Acne Patch', 'Up and UpAcne Wash', 'Acne Cleansing Wipes', 'Antiac Acne Clearing', 'Atrix Acne Treatment', 'Creamy Foam Cleanser', 'Damoae Therapy Tonic', 'Duofilm Wart Remover', 'Foaming CleanserJafra', 'Mattifying TonicJafra', 'MOSCO', 'NeovaBreakout Control', 'NoxzemaANTIBLEMISH', 'Plantar Wart Remover', 'Salicylic Acid Cream', 'Salicylic Acid Serum', 'Shiseido Ibuki Multi', 'SOMXL', 'SORARESAL', 'WARTICIDE', 'XALIX', 'Nusaderm MEDICATED', 'Phenol-2-carboxylate', 'Anti-blemish Cleanser', 'Dry Skin Relief Bar', 'Duofilm (Salt/Mix)', 'Oily Sk Balancing I', 'RE-fresh Scalp Care', 'Salicylic Acid,(S)', 'Sebulex (Salt/Mix)', '2-hydroxobenzoic acid', 'Acne Care Moisturizer', 'Acne Clarifying Cream', 'Acne Face Moisturizer', 'Better BraidsMedicated', 'Clearasil Daily Clear', 'Equate Cleansing Pads', 'GMC MEDICAL Acne', 'Healthy Skin Cleanser', 'Home Health Psoriasis', 'Liquid Callus Remover', 'Medicated Acne Shower', 'Pharma Clear Cleanser', 'Plantar Wart Removers', 'Sebum Clearing Masque', 'Ultra Clear Treatment', 'Zitlox Salicylic Acne', '0.5%Salicylic Acid', 'Acne treatment daytime', 'Aspire Treat So Deep', 'Deep Pore Acne Scrub', 'Domerine (Salt/Mix)', 'FRONTMAN FADE', 'LEAHUE MADHUCA', 'Nu Skin Clear Action', 'Peace Out Acne Serum', 'SALICLYLIC ACID', 'SALICYLIC WASH', 'Salisylic Acid 17%', 'Sebucare (Salt/Mix)', 'UFORIC Wart Remover', 'Viper Acne Body Wash', 'Wart Remover Gel Pen', '2-Hydroxybenzoate, I', 'Anti-blemish Concealer', 'BHA CLEANSER', 'DG BODYTONIC', 'ORIPAN GOLD', 'Acne Shave Moisturizer', 'Acne Topical Treatment', 'Acne-Pimple Medication', 'AsepxiaFacial cleansing', 'Atrix Clarifying Toner', 'Dandruff Reliefdaylogic', 'Denorex Extra Strength', 'Dermala Acne Treatment', 'Drs. ACNE CLEAR', 'Epionce Purifying Wash', 'Glytone Acne Treatment', 'Medicated Corn Remover', 'Medicated Wart Remover', 'Neutrogena Rapid Clear', 'o-hydroxy benzoic acid', 'Pacifica Bacne Warrior', 'Psoriasis Relief Cream', 'Salicylic Acid Reagent', 'Skin Clearify Cleanser', 'STOP SPOT', 'Thatzit Acne Treatment', 'Treatonic Wart Remover', 'Verrustat Wart Remover', 'Walgreens Corn Remover', 'Aspire Scrub So Clean', 'Derma Pella Acne Care', 'MARK.Break Out Plan', 'One Step Corn Remover', 'One Step Wart Remover', 'One-Step Corn Remover', 'One-Step Wart Remover', 'Resurfacing acne swipes', 'RETINOL CLEARING', 'Wart Remover Gel Tube', '2-hydroxy benzoic acid', 'Acne Advanced Cleansing', 'Arctiva Psoriasis Cream', 'BUTT AND THIGHS', 'Cure-aid Corn Plasters', 'Cvs Psoriasis Medicated', 'Dr. Pelo Scalp Tonic', 'Ephiderm Spot Treatment', 'Gly-Sal 2-2 Pads', 'Gly-Sal 5-2 Pads', 'Medicated Apricot Scrub', 'Meijer Foaming Cleanser', 'Moderate Acne Treatment', 'salicylic acid 2% gel', 'Salicylic Acid Cleanser', 'Spectrum_000948', 'START SO FRESH', 'Stridex Naturally Clear', 'WARTRIN Wart Remover', 'Acne Control Body Wash', 'Acne Defense Face Wash', 'Acne Fighting Spot Gel', 'Acne Lab Foam Cleanser', 'Acne Warrior Body Wash', 'AGE Bright Spot Fader', 'Asepxia Scrub Acne Bar', 'Clear Gel Corn Remover', 'Dr. Karrs Acne-statin', 'ID ANTI ACNE', 'NeoraComplexion Clearing', 'Nuvileo Acne Face Wash', 'One Step Wart Removers', 'Proactiv Acne Body Bar', 'STRIDEXNaturally Clear', 'ANABIOSE PURIHEAL', 'DT Exfoliating Cleanser', 'Salicylic Acid (1%)', 'Salicylic Acid 0.5%', 'Salicylic Acid 1.5%', 'Salicylic Acid 2.0%', 'Salicylic Acid 3.0%', 'Salicylic Acid 5.9%', 'SINSIN CORN BAND', 'ZENOTRI Scalp Essence', 'Acne and Blemish Target', 'ClearasilUltra 5 in 1', 'Corn and Callus Remover', 'CYTOKINE 8', 'Even and Clear Cleanser', 'Micropoint for Blemishes', 'Opera_ID_582', 'reagent grade,99.5%', 'SA Acne Spot Treatment', 'SuffusionSA Ear Cleaner', 'WARTOVIR Wart Remover', 'Acne Clarifying Cleanser', 'Acne Correcting Cleanser', 'Acne Warrior Body Scrub', 'Amazon Basics Acne Wash', 'Anti acne cotton tablets', 'Atopalm Acne Controlling', 'Atrix Antibacterial Wash', 'BHA CLEANSER2%', 'Blackhead Cleaning Scrub', 'Blackhead Clearing Scrub', 'Blackhead Clearing Scrug', 'Cvs Acne Spot Treatment', 'Deep Cleaning Astringent', 'DermaClear BHA Cleanser', 'Dermatouch Acnecare Pads', 'Dhc Salicylic Acne Wash', 'Medibac Clearing Complex', 'Nexiclear Acne Treatment', 'Pharma Clear Moisturizer', 'Proactiv Acne Body Wash', 'Sebobalance Spot Control', 'Thera Wise Natural Acne', 'BioreCharcoal Acne Scrub', 'CLEAN GETAWAY BAG', 'DHS SAL4 oz.', 'Dr. Lift Acne Cleanser', 'Dr. Pelo Scalp-Shampoo', 'Dr.zium All Clear Spot', 'GM COLLIN PURACNE', 'LaboFlex Acne Spot Care', 'ORIPAN GOLD 80g', 'Ac Out Spot Stop Serum', 'DONT BE SHY ACNE', 'Gly-Sal 10-2 Pads', 'Peace Out Acne Day Dot', 'Salicylic acid 0.19%', 'Acne Clear Body Cleanser', 'Acne Solutions Clarifying', 'Acne Wash Daily Cleanser', 'Activ O2 Acne Treatment', 'Active Clear Facial Wash', 'AMINO EX500mL', 'Asepxia Neutral Acne Bar', 'Aspire Cleanser So Fresh', 'Callus Removal Foot Pack', 'CeraSootheSA Ear Cleaner', 'Clarifying Pressed Powder', 'Clear Acne Face Cleanser', 'Clear Away Wart Removers', 'Cvs Clarifying Body Wash', 'Egg micro needle soothing', 'Enfuselle Acne Clarifying', 'Eradikate Mattifying Acne', 'In the Clear Acne Serum', 'Liquid Wart Corn Remover', 'Liquid Wart Remover Mask', 'Medicated Callus Removers', 'Neutralyze Clearing Serum', 'Proactiv Clarifying Night', 'Psoriasis Treatment Cream', 'Salicylic acid ACS grade', 'Skin Clearify Moisturizer', 'Stay Pure Acne Treatment', 'Terrasil Wart RemovalMAX', 'Ultimate Daily Face Wash', 'Ultra Thin Corn Removers', '28.5% Salicylic Acid', 'CBDMEDIC Acne Treatment', 'ID CLARIFYING BODY', 'PAPIS CREAMS Psoriasis', 'Paulas ChoiceAnti-Redness', 'PsoCleerAdvanced Psoriasis', 'Salicylic Acid 2.00%', 'WLN: QVR BQ', 'Anti-blemish Matte Primer', 'Benzoic acid, o-hydroxy-', 'Salicylic Acid 6 Percent', 'Salicylic Acid Serum 2%', 'Asepxia Charcoal Acne Bar', 'BiorePore Unclogging Scrub', 'Bodewell Psoriasis Calming', 'Carahen hair-loss recovery', 'Clear Acne Spot Treatment', 'Clear Corn Remover Strips', 'Clear Wart Remover Strips', 'Cvs Pore Unclogging Scrub', 'Exuviance Daily Acne Peel', 'InstaNatural Acne Cleanser', 'Killa Acne Extra Strength', 'Micro Exfoliating Cleanser', 'PREP Everyday Clear Acne', 'Resurfacing Treatment Pads', 'Samsali Wart Remover Pads', 'Skin Restoring Acne Serum', 'Skinlycious Glow Exfoliant', 'Soft ServicesClearing Mist', 'ThatZit Acne TreatmentMAX', 'Verucide Physician Formula', 'Zapzyt Acne Wash Cleanser', '2-Hydroxybenzenecarboxylate', '3-1 Acne Treatment Pads', 'ACNE TREATMENTMEIJER', 'CLARIFYING TONER2%', 'Compound W One Step Pads', 'NATUREPLEX PSORIASIS', 'ORIPAN GOLD 100g', 'RENEWALANTI-DANDRUFF', 'SANNUO WART REMOVER', 'Acne Control Apricot Scrub', 'Acne Fighting Putty Primer', 'AGE Bright Clearing Serum', 'Asepxia Softening Acne Bar', 'Basic Essentials Astringent', 'Blemish Control Basics Kit', 'bmse000252', 'Bodewell Psoriasis Soothing', 'C6H4(OH)COOH', 'Clear Reflection Complexion', 'Epitope ID:124929', 'Evenly Plus Psoriasis care', 'Extra Thick Callus Remover', 'Granex Foam Acne Treatment', 'Hair Green Mugungjin Tonic', 'HYR Facial and Body Acne', 'Incredibly Clear Acne Spot', 'Leader Therapeutic Dandruff', 'Oily Sk Specific Solutions', 'OXY 3 in 1 Acne Pads', 'Personal Care Acne Control', 'Retarder SAX (Salt/Mix)', 'UPCMLD-DP126', 'Walgreens Acne Control Gel', 'YourGoodSkinAnti-Acne Base', 'BioelementsActive Astringent', 'BioelementsSpotless Cleanser', 'CLEAN FOLLICLE TONIC', 'Compound WLiquid-First Aid', 'DermarestPsoriasis Medicated', 'Emergency Zit TreatmentAcne', 'EQUATE ANTI DANDRUFF', 'LEAHUE MADHUCA TONIC', 'One-Step Wart Remover Tan', 'RITE AID RENEWALACNE', 'Salicylic acid cotton sheet', 'Spotless CleanserBioelements', 'Up and UpDeep Clean Toner', 'Asd 3-IN-1', 'Kleer-plex Penetrating Acne', 'NUTRIXYLANTI-DANDRUFF', 'SCHEMBL1967', 'YourGoodSkinCalming Cleanser', 'Acne Care Charcoal Cleanser', 'Acne Defense Spot Treatment', 'Acne Spot TreatmentWalgreens', 'Anti Acne Calming Corrector', 'ARCA Regeneration Head Spa', 'Avalon Organics Antidandruff', 'BioreDaily Detox Acne Toner', 'Clear Acne Face Moisturizer', 'Clear Blemish TreatmentJafra', 'DermaD Psoriasis Therapeutic', 'Dermatouch Acnecare Cleanser', 'Differin Acne Clearing Body', 'Extra Thick Callus Removers', 'Glytone Acne Clearing Toner', 'Gold Mountain Beauty Drying', 'Hydrogel Clear Wart Remover', 'Meijer Clarifying Body Wash', 'Multi Vitamin Acne Clearing', 'PanOxyl Clarifying Exfoliant', 'Pharma Clear Acne Treatment', 'Prosoria Psoriasis Treatment', 'Salicylic Acid Acne Patches', 'Salicylic Acid Wart Remover', 'Shaant Hydrating Body Scrub', 'TonicAcne Clearing Treatment', 'TRIDERMA Psoriasis Control', 'Xtracare Dandruff Hair Wash', '365 Anti Dandruff Shampoo', 'ADVANCED ACNE THERAPY', 'bhs beautiful hair and scalp', 'DR. IASO AC BOOSTER', 'KROGERDAILY FACE WASH', 'NAS Targeted Spot Treatment', 'Neutrogena T/sal Therapeutic', 'Puripatch for Acne Treatment', 'SALICYLIC ACID [MI]', 'X OUT CLEANSING BODY', 'Acne Control Acne Body Wash', 'Actiogen Acne Dots Treatment', 'Advanced Acne Spot Treatment', 'Angryhead Premium Hair Tonic', 'AntiDandruffShampooConditioner', 'Asepxia Liquid Acne Cleanser', 'Bosye Benefiting Hair Lotion', 'Clear-N-Smooth Anti-Blemish', 'Clearasil Ultra Rapid Action', 'Corn and Callus Remover Kit', 'Cvs Triple Action Astringent', 'Dermesse Pad Treatment 0.5', 'Dermesse Pad Treatment 2.0', 'Dr Deep Acpa Cleansing Foam', 'Dr. Pelo Scalp Tonic Sheet', 'Get-Back-Targeted Body Acne', 'Get-Gone-Acne Body Cleanser', 'Iaso Intensive Clear Booster', 'M Skin Care Blemish Patches', 'Nuvileo Skin Perfecting Acne', 'One Step Clear Wart Remover', 'One-Step Corn Remover Clear', 'One-step Wart Remover Clear', 'Oprea1_040343', 'Peace Out Acne Hero Routine', 'Pharmaskincare Acnecare Toner', 'Proactiv Blackhead Dissolving', 'Proactiv Deep Cleansing Wash', 'Rejuvaderm Medispa Acne Back', 'Rida Hair Research Institute', 'Skin Clearify Spot Treatment', 'Ultra Clear Foaming Cleanser', 'Walgreens Foaming Acne Scrub', 'Wart Remover Medicated Discs', 'Zernel Scalp Rejuver Essence', 'AftasepticInstant Pain Relief', 'CLARIFYING LIQUID PEEL', 'Clear Acne BodyPaulas Choice', 'Clearasil UltraOvernight Face', 'Cocokind probiotic acne serum', 'DermaER Psoriasis Therapeutic', 'KBioSS_001428', 'Killa Extra Strength 2 pack', 'Killa Extra Strength 4 pack', 'NAS PURIFYING CLEANSER', 'Salicylacne-1% Clearing Gel', 'SALICYLIC ACID [JAN]', 'SINSINPAS CORN REMOVER', 'Acne Blu Salicylic Acid Pads', 'Acne Defense Foaming Cleanser', 'Age Defying Blemish Treatment', 'Blemish Clearing Facial Wipes', 'Clarity Clear Skin Essentials', 'Clear Medicated Corn removers', 'Cvs Daily Pore Clearing Pads', 'Cvs Deep Cleansing Astringent', 'Kleer-plex Targeted Acne Pen', 'no zit sherlock acnecorrecting', 'One Step Wart Remover Strips', 'OXY Volcanic Clay Acne Wash', 'Salicylic Acid Acne Treatment', 'Salicylic Acid Pimple Patches', 'Salicylic Acid Spot Treatment', 'Salicylic Face and Body Wash', 'Thayers Blemish Clearing Balm', 'Verruguin Liquid Wart Remover', 'BIDD:ER0602', 'BioreMens Charcoal Acne Scrub', 'ClearasilUltra Blackhead Scrub', 'CLENZIDERM PORE THERAPY', 'Cocokind postbiotic acne serum', 'DivK1c_000301', 'RHODD ACNE BODY SO AP', 'Salicylic acid (JP17/USP)', 'SALICYLIC ACID [HSDB]', 'SALICYLIC ACID [INCI]', 'Acne Advanced Treatment System', 'Acne Deep Pore Cleansing Wash', 'ACNE solutions liquid MAKEUP', 'Blemish Control Blotting Paper', 'Breakout Clearing Foaming Wash', 'Cvs Daily Acne Clearing Scrub', 'Deep Pore Charcoal Acne scrub', 'DermaClear BHA Spot Treatment', 'Elf Conceler Pencil and Brush', 'Glytone Acne Clearing Cleanser', 'hair-loss recovery shampooblock', 'Liquid Wart Corn Removal Mask', 'Medicated Plantar Wart Remover', 'NoxzemaAntiBlemish Daily Scrub', 'OXY Deep Pore Cleansing Pads', 'OXY Volcanic Ash Detox Scrub', 'Paulas Choice Clear Body Acne', 'Proactiv Clear Zone Body Pads', 'REVITEALIZEANTI DANDRUFF', 'Satos Corn and Callus Remover', 'TXL Active Wart Remover Pads', 'Vircin Advanced Wart Treatment', 'WALGREENSPINK GRAPEFRUIT', 'Acne TonerAcne Clearing System', 'AUROCIN CERADERMEar Cleaner', 'Clearasil UltraDaily Face Wash', 'Confiche Anti-Hair LossShampoo', 'DermaD ANTI-ITCH Therapeutic', 'DermaD JOCK ITCH Therapeutic', 'Dermatouch Acnecare Moisturizer', 'DUAL EFFECTS MOISTURIZER', 'Molluscum Contagiosum Treatment', 'NAS PORE REFINING SCRUB', 'Natural Peeling TriActive Acne', 'OxyTotal Care Vitamin C Serum', 'Psoriasis Medicated Moisturizer', 'Salicylacne-2% Clearing Serum', 'SALICYLIC ACID [VANDF]', 'TRIDERMA Acne Gel Face Wash', 'UNBLEMISH Refining Acne Wash', 'Acne Advanced Clarifying Masque', 'Acne Treatment Maximum Strength', 'all clear exfoliating face wash', 'Anti Acne Clarifying Face Wash', 'Cetaphil Acne Relief Body Wash', 'CLINIQUECLARIFYING MAKEUP', 'Complexion Clear Acne Treatment', 'Corn and Callus Liquid Remover', 'Corn and Callus Remover Liquid', 'DermaD ANTIFUNGAL Therapeutic', 'Equate Corn and Callus Remover', 'FEMA3985', 'GTPL4306', 'Keranique Anti Dandruff Shampoo', 'Kroger Dual Effects Moisturizer', 'Liquid Corn and Callus Remover', 'Meijer Blackhead Clearing Scrub', 'Meoly Liquid Wart Corn Remover', 'Miss Spa Clear Blemish Patches', 'no zit sherlock acneoil control', 'Psoriapalm Non-greasy Psoriasis', 'REFINEComplexion Clearing Pads', 'SGCUT00012', 'SLMD Salicylic Acid Body Wash', 'Soothion Acne Treatment Formula', 'Stridex Conditioning Acne Scrub', 'Stridex XL Face and Body Pads', 'The INKEY List C 50 Serum', 'Yes To Tomatoes Two-Step Nose', 'Better Braids MedicatedMedicated', 'BREAKOUT CLEARING BOOSTER', 'ERADIKATE CLARIFYING ACNE', 'Kenkoderm Psoriasis Moisturizing', 'PediQuick OneStep Wart Removers', 'PUR 4-in-1 Correcting Primer', 'PURE NERIUM ACNE THERAPY', 'Salicylic acid, >=99%, FG', 'Salicylic acid, LR, >=99%', 'SALICYLIC SERUM1 PERCENT', 'Acne Control Clarifying Cleanser', 'Acne Fighting Foundation Caramel', 'Acne Warrior Clearing Astringent', 'Advanced Acne Spot TreatmentCVS', 'Aveeno Clear Complexion Cleanser', 'B-Lucid Targeted Body Acne Gel', 'Clear Future Deep Pore Cleanser', 'Clear Smart Clear Pore Hydrator', 'component of Tinver (Salt/Mix)', 'Dermatouch Acnecare Facial Scrub', 'Dry It Out Acne Spot Treatment', 'Equate Acne Treatment Body Pads', 'EVERY MAN JACK FACE WASH', 'HAIRCARE Physicians Recommended', 'Neutrogena Body Clear Body Wash', 'No7 Laboratories Acne Treatment', 'OXY Cleansing PadsDaily Defense', 'Pacifica Acne Warrior Body Wash', 'Ped X Corn Removers, Medicated', 'Phace Bioactive Clarifying Serum', 'Puriface Hydrogel Cleansing Foam', 'SALICYLIC ACID [WHO-DD]', 'SALICYLIC ACID [WHO-IP]', 'SIMPLY VITAL Acne Face Cream', 'UPCMLD-DP126:001', 'Verrustat Medicated Plantar Pads', 'Acne Cleanser W/ Salicylic Acid', 'Acne Patches with Salicylic Acid', 'all clear face wash acne control', 'Alumier MD Acne Balancing Serum', 'BDBM26193', 'component of Keralyt (Salt/Mix)', 'EXFO TONIC ACNE TREATMENT', 'Family DollarOil Free Acne Wash', 'INNBEAUTY PROJECT Acne Serum', 'Inward Agas ACue Cleansing Foam', 'iShanCare Psoriasis Relief Cream', 'KBio1_000301', 'KBio2_001428', 'KBio2_003996', 'KBio2_006564', 'Pedi-quick Onestep Corn Removers', 'Wart Remover with Salicylic Acid', 'Acne Advanced Clarifying Hydrator', 'AMINO EX HAIR TONIC500mL', 'Asepxia BB Liquid Acne Treatment', 'AVEDA SCALP REMEDY DADRUFF', 'Breakout Clearing All Over Toner', 'Cantu Guava Ginger Anti Dandruff', 'Charcoal Blackhead Clearing Scrub', 'Clear Cell Medicated Acne Masque', 'Clear Future Corrective Treatment', 'Clear Future Mattifying Treatment', 'Clear Skin Days Clarifying Serum', 'Clearasil Ultra Rapid ActionScrub', 'ClearasilUltra Rapid Action Scrub', 'Cvs Fast Clearing Medicated Pads', 'Deep cleansing foaming acne scrub', 'Differin Acne Clearing Body Wash', 'DR. SCALP SPICULE COMPLEX', 'E9A559BE-383B-4F83-BC02-3031D03D558A', 'ERADIKATE ACNE MARK FADING', 'Family Care Ultra Acne Treatment', 'LMNOOP Psoriasis Treatment Cream', 'LOOK AT ME INVISIBLE ACNE', 'Natures Cure Body Acne Treatment', 'NELLY DEVUYST MASK BIOACNE', 'Neutrogena Acne Proofing cleanser', 'Neutrogena Body Clear Body Scrub', 'Oribe Serene Scalp Anti Dandruff', 'Pharmaskincare Acnecare Exfoliator', 'Phisoderm Anti Blemish Body Wash', 'Proactiv Plus Retexturizing Toner', 'SALICYLICUM ACIDUM [HPUS]', 'Seacret Active Clear Facial Wash', 'Shaant Pore Purifying Face Scrub', 'Smart Release Mandelic8 PERCENT', 'Spot Stopper Acne Spot Treatment', 'Xtracare Deep Cleaning Astringent', 'Acne Control Clarifying Body Spry', 'Acne Control Superclean Body Wash', 'ACNE SPOT TREATMENT2% BHA', 'Blemish Bully Acne Spot Treatment', 'Callicide Corn and Callus Remover', 'Clear Proof Blemish Control Toner', 'ClearSkinDays Acne Clearing Drops', 'Differin Acne Clearing Body Scrub', 'Elf Buff Acne Fighting Foundation', 'Elf Sand Acne Fighting Foundation', 'Equate One Step Corn Remover Pad', 'Killa Acne Extra Strength 2 pack', 'NINDS_000301', 'OXY Volcanic Ash Acne Face Wash', 'Ped X Callus Removers, Medicated', 'Proactiv Deep Cleansing Body Wash', 'Super Spot Remover Acne Treatment', 'Ultra Clear Foaming Cleanser Acne', 'Up and UpDual Effects Moisturizer', 'Well At Walgreens Pink Grapefruit', 'Witch Hazel Pore Clarifying Toner', 'Yes To Tomatoes Daily Pore Scrub', 'BioreBlemish Fighting Ice Cleanser', 'Clearasil UltraAcne Clearing Scrub', 'DR.Luke Liquid Wart Remover Mask', 'Family WellnessLiquid Wart Remover', 'frisco CARE Advanced Ear Cleanser', 'HMS2233A10', 'HMS3373M19', 'HMS3885B08', 'Home Health Everclean Antidandruff', 'KUC106694N', 'MSM SCALP ESSENCE SIGNATURE', 'NATURAL PURE BALANCING HAIR', 'NELLY DEVUYST SERUM BIOACNE', 'Peace Out Acne Day and Night Duo', 'PHARMA CLEAR SPOT TREATMENT', 'Salicylic acid, p.a., 99.0%', 'YourGoodSkinActive Treatment Tonic', 'YourGoodSkinRapid Rescue Treatment', 'ACNE SOLUTIONSCLEANSING FOAM', 'Bath And BeautyCharcoal Acne Scrub', 'Benzoic acid, 2-hydroxy- (9CI)', 'CANAFARMA Spot On Acne Treatment', 'caring mill Acne Control Body Wash', 'caring mill One-Step Corn Removers', 'Celladix Acne Control Gel Cleanser', 'Clear Skin Days Spot Eraser Stick', 'Clear Smart Blemish Spot Treatment', 'Clear Smart Clear Complexion Toner', 'DR JOE LAB CLARIFYING TONER', 'Elf Beige Acne Fighting Foundation', 'Glytone Acne Self-Foaming Cleanser', 'Molluscum Contagiosum Treatment Pen', 'Rush Salicylc Acid Complexion Pads', 'Skin Medica Purifying Foaming Wash', 'Smart Release Mandelic11 PERCENT', 'Smooth Frizz Anti-dandruff Shampoo', 'TAKE CONTROL CALMINGCLEANSER', 'Walgreens Medicated Callus Removers', 'BCP09067', 'Clearcalm Non-Drying Acne Treatment', 'ClearskinBlemish Clearing Acne Pads', 'Cover and Conceal Blemish Concealer', 'Curl Moisture Anti-dandruff Shampoo', 'CVS HealthAcne Fighting Moisturizer', 'Damage Repair Anti-dandruff Shampoo', 'Dollar General Acne Spot Medication', 'Good Neighbor Pharmacy Scalp Relief', 'HY-B0167', 'Mizon Acence Blemish Out Pink Spot', 'Neutrogena SkinClearing Mineral-Tan', 'OKAY Blemish Control Apricot Scrub', 'One Step Wart Remover Clear Strips', 'Phisoderm Anti-blemish Gel Cleanser', 'SALICYLIC ACID [GREEN BOOK]', 'Scalp Hydrate Anti-dandruff Shampoo', 'to_000004', 'Yes To Tomatoes Acne Fighting Mist', 'ALMAY CLEAR COMPLEXION MAKEUP', 'Alumier MD Acne Clarifying Cleanser', 'BioreCharcoal Acne Clearing Cleanser', 'BUTT AND THIGHSACNE TREATMENT', 'CLARIFAST One Step Acne Treatment', 'Clearasil UltraAcne Plus Marks Spot', 'ClearasilUltra Acne Plus Marks Pads', 'CVS Health Blackhead Clearing Scrub', 'Dr. Groot Anti-dandruff Scalp Care', 'Lamivudine impurity, salicylic acid-', 'Neutrogena Acne Proofing daily scrub', 'Neutrogena SkinClearing Mineral-Buff', 'Neutrogena SkinClearing Mineral-Nude', 'Oars and Alps Purifying Scalp Scrub', 'OXY Overnight Acne Reducing Patches', 'SIGNATURE CARE ACNE TREATMENT', 'Tox21_113453', 'Tox21_201471', 'Tox21_303109', 'YourGoodSkinBlackhead Clearing Scrub', 'Acne Control Body Hand and Face Bar', 'Almay Clear Complexion Blemish Armor', 'Almay Clear Complexion Liquid Makeup', 'Anti Acne Exfoliating Cleansing Pads', 'AXE Acne Control 2% Salicylic Acid', 'Breakout Clearing Overnight Treatment', 'Carahen scalp revitalizing serum mist', 'Clear Cell Salicylic Clarifying Pads', 'Clear Proof Clarifying Cleansing Gel', 'Clear Smart Charcoal Blackhead Scrub', 'CLIXIT ACNE CONTROL BODY WASH', 'Compound W for Kids One Step Strips', 'Derma Pella Acne Wash for Oily Skin', 'e.l.f Skin Acne-Treating Body Mist', 'Elf Acne Fighting Foundation Caramel', 'Elf Caramel Acne Fighting Foundation', 'Exfoliating and Clarifying Face Wash', 'Good Molecules Acne Foaming Cleanser', 'Hero Pore Release Blackhead Clearing', 'KROGER CLARIFY CARE ACNE WASH', 'Maetria Miracle Recipe PremiumShampoo', 'Maximum Strength Wart Remover Strips', 'Mother Dirt Dailywith Salicylic Acid', 'OxyTotal Care Creamy Facial Cleanser', 'Pedi-Quick One Step Callus Removers', 'Phisoderm Clear Confidence Body Wash', 'Rapid Action Daily Face WashDaylogic', 'Riversol Comprehensive Acne Treatment', 's4539', 'Tiege Hanley Daily Moisturizing Acne', '2-HYDROXYBENZOIC ACID [FHFI]', 'ACNE AND LINE CORRECTING SERUM', 'Acne CleanserAwaken by Quality Choice', 'AF Foam Sensitive Acne Pore Cleanser', 'Almay Clear Complexion Pressed Powder', 'Amazon Basics Acne WashAcne treatment', 'CelestyAcne Series Deep Cleansing Gel', 'Clear Future Intensive Spot Treatment', 'Clear Smart Clarifying Cleansing Foam', 'Clearasil Rapid Rescue Body Treatment', 'Clearasil Ultra Rapid ActionFace Wash', 'ClearasilDaily Clear Hydra-Blast Pads', 'ClearskinProfessional Daily Correcting', 'Deep Relief Acne (Blemish) Treatment', 'Defense Acne Care 2% Salicylic Acid', 'Glovers Medicated Anti-Dandruff Scalp', 'Kleer-plex Advanced Acne Care System', 'Maybelline Dream Pure Bb Beauty Balm', 'Medicated Callus Removers Extra Thick', 'NELLY DEVUYST pH TONER BIOACNE', 'Neutrogena Rapid Clear Treatment Pads', 'PCA SKIN Intensive Clarity Treatment', 'Personal CAREdeep cleaning Astringent', 'Phisoderm Clear Confidence Face Scrub', 'Proactiv Clean Acne Clearing Hydrator', 'Proactiv Extra Strength Formula Toner', 'Quita Callos Corn and Callus Remover', 'RENARDBLANC ACNE CLEANSING BAR', 'Solutions Acne Control Spot Treatment', 'Acne Control Clarifying Cream Cleanser', 'Acne Relief Maximum Strength Spot Gel', 'AKOS000118979', 'CLARIFYBOTANICAL CLARIFYING WASH', 'Clear Skin Days Brightening Peel Pads', 'Clear-N-Smooth Acne-Pimple Medication', 'Clearasil Rapidly Clear Acne Solutions', 'ClearskinBlackhead Eliminating Cleanser', 'Clinique Acne Solutions Cleansing Foam', 'Dr Throwers Oily Skin Facial Cleanser', 'DuSel Psoriasis Dead Sea Salt Therapy', 'Elf Blemish Control Face Primer Clear', 'Elf Clear Blemish Control Face Primer', 'Elf Porcelain Acne Fighting Foundation', 'Full and Strong Anti-dandruff Shampoo', 'glo SKIN BEAUTY Clear Skin Cleanser', 'Glytone Acne Back and Chest Treatment', 'Isomers Clear Skin Acne Treatment Gel', 'mark. save the dayAnti-Acne Concealer', 'MD ACNE Customized Hydrating Cleanser', 'Meijer Foaming CleanserAcne medication', 'Natural Acne Solutions 3 Step Regimen', 'NELLY DEVUYST CLEANSING BIOACNE', 'NELLY DEVUYST PURIFYING BIOACNE', 'One Step Clear Medicated Corn Remover', 'Salicylic acid, BioXtra, >=99.0%', 'Skin Perfecting Acne and Blemish Wash', 'Smooth Frizz Anti-dandruff Conditioner', 'Universal Glow Daily Defense SPF 40', 'Well at Walgreens Spot Acne Treatment', 'Witch Hazel Pore Clarifying Toner8 oz', 'ageLOC LumiSpa Treatment Cleanser Acne', 'ALMAY CLEAR COMPLEXION CONCEALER', 'BioreWitch Hazel Pore Clarifying Toner', 'CCG-212792', 'Clean and Clear Blackhead Eraser Scrub', 'Clear Exfoliating SolutionPaulas Choice', 'Clearasil Ultra Rapid ActionFace Scrub', 'ClearasilUltra Rapid Action Daily Wash', 'Clearskin Pore PenetratingCooling Toner', 'ClearSkinDays Overnight Dual Correcting', 'Compound W One Step Plantar Foot Pads', 'Curl Moisture Anti-dandruff Conditioner', 'CVS Clarifying Body WashAcne Treatment', 'Damage Repair Anti-dandruff Conditioner', 'DB00936', 'DermaD ATOPIC DERMATITIS Therapeutic', 'Isomers Clear Skin Acne Spot Treatment', 'Lqd ACNE BLEMISH TREATMENT control', 'NAS MAX STRENGTH SPOT TREATMENT', 'PB48023', 'Pureskin Liquid Wart Corn Removal Mask', 'Scalp Hydrate Anti-dandruff Conditioner', 'Selsun Blue Naturals Itchy, Dry Scalp', 'So Fresh So Clean Mild Acne Treatment', 'ST. Ives Blemish and Blackhead Facial', 'THE BETTER SKIN CO.ZIT NO MORE', 'Vibrant Color Anti-dandruff Conditioner', 'WELL AT WALGREENSPINK GRAPEFRUIT', 'Yes To Tomatoes Daily Repair Treatment', 'ZITALON Wart Removal Treatment Liquid', 'Acne Defense Spot TreatmentMerle Norman', 'Avalon Organics Antidandruff Conditioner', 'BLEMISH CORRECTING SERUMSENSITIVE', 'Botanic Skincare Acne Defense Treatment', 'Clean and Clear Dual Action Moisturizer', 'Clearasil Daily ClearDaily Facial Scrub', 'ClearasilUltra 5 in 1 Exfoliating Wash', 'ClearasilUltra 5-In-1 Exfoliating Wash', 'ClearskinBlemish Clearing Spot Treatment', 'Dr Throwers Oily Skin Facial Astringent', 'Dr. C. Tuna Acne Pore Purifying Toner', 'ERADIKATE CLARIFYING ACNECLEANSER', 'Grahams Natural Psoriasis and Dermatitis', 'HyVee Blemish Controlling Apricot Scrub', 'IDI1_000301', 'JUMISO No pain No gain AC CURE spot', 'KEEP IT CLEAR ACNE FOAM CLEANSER', 'L BRI Pure n Natural Deep Clean Toner', 'M Skin Care Microneedle Blemish Patches', 'Natural Acne Solutions Clarifying Toner', 'Neutrogena Stubborn Body Acne Treatment', 'PACIFICA ACNE WARRIOR BODY SCRUB', 'ReVive Acne Reparatif AcneTreatment Gel', 'Sensitive Skin Deep Cleaning Astringent', 'SMP2_000145', 'ST. Ives Blemish and Blackhead Control', 'The INKEY List Salicylic Acid Cleanser', 'Yes To Tomatoes Roller Ball Spot Stick', 'ZHANGGUANG 101 HAIR MAX 101B', 'Acne wash facial cleanser pink grapefruit', 'Aveeno clear complexion daily moisturizer', 'Aveeno Clear Complexion Foaming Cleanser', 'BIOTOP PROFESSIONAL 02 Eco Dandruff', 'Clean and Clear Essentials Deep Cleaning', 'ClearasilUltra Acne plus Marks Treatment', 'Clearskin ProfessionalAcne Mark Treatment', 'ClearskinBlemish Clearing Acne Body Wash', 'CVS Health Advanced Acne Spot Treatment', 'Dr. C. Tuna Acne Blemish Control Serum', 'Isomers Clear Skin Acne Treatment Lotion', 'MG217 Psoriasis Therapeutic Conditioner', 'NCGC00159447-01', 'NCGC00159447-02', 'NCGC00159447-04', 'NCGC00159447-06', 'NCGC00257065-01', 'NCGC00259022-01', 'Sea Breeze Actives Clear-pore Astringent', 'Sea Breeze Actives Deep-clean Astringent', 'ACIDUM SALICYLICUM [WHO-IP LATIN]', 'Acne Defense Foaming CleanserMerle Norman', 'Acne Treatment Clear Gel-Maximum Strength', 'ACNE TREATMENT DAILY CLEANSING BAR', 'Apple Cider Vinegar Anti-dandruff Shampoo', 'AVEDA OUTER PEACE ACNE RELIEF PADS', 'Better Braids Medicated Un-BraidMedicated', 'BioreWitch Hazel Pore Clarifying Cleanser', 'Bodewell Psoriasis Scalp Relief Treatment', 'BP-12826', 'Classic Care Apricot ScrubBlemish Control', 'Clearasil UltraRapid Action Seal-to-Clear', 'ClearskinBlemish Clearing Foaming Cleanser', 'Compound W Total Care Wart and Skin Kit', 'Dr.Different Scaling Toner for Oily skin', 'Epielle Exfoliating ScrubExfoliating Scrub', 'EVERY MAN JACK CHARCOAL FACE SCRUB', 'First Aid Beauty FAB Acne Spot Treatment', 'Full and Strong Anti-dandruff Conditioner', 'Garnier Clean Blackhead Eliminating Scrub', 'Gold Bond Ultimate Psoriasis Relief Cream', 'KSC-11-207-4', 'Medicated Gel Cleanser-2% Salicylic Acid', 'Meijer Clarifying Body WashAcne Treatment', 'MU LAB YECO SOLU TION BP Refresh EX', 'Pharmacys Prescription 8 OZ Acne Control', 'Salicylic acid & Sulfur Soap (Salt/Mix)', 'Salicylic acid, ACS reagent, >=99.0%', 'Salicylic acid, plant cell culture tested', 'Salicylic acid, ReagentPlus(R), >=99%', 'Scholls Wellness Company LLCCorn Removers', 'Sebobalance Purifying Sebo-absorbing Mask', 'SkinCeuticals Silymarin CF Acne Treatment', 'So Fresh So Clean Maximum Acne Treatment', 'sugar rush no bullzit acne spot treatment', 'SUPERSMOOTH ACNE CLEAR 5 MIN MASK', 'Terrasil Psoriasis TherapyMaximum Strength', 'TS-03583', 'Visco-gel Medicated Round Callus Removers', 'amazon basics acne blackhead clearing scrub', 'Bleackhead removing Medicated scrubDaylogic', 'CLARIFYING TONER SALICYLIC ACID 1%', 'Clearasil Active Lightweight Face and Body', 'Clearasil Rapid Rescue Deep Treatment Pads', 'Clearasil Rapid Rescue Deep Treatment Wash', 'Clearasil UltraAcne Plus Marks Daily Scrub', 'ClearasilUltra Acne Plus Marks Daily Scrub', 'Clinical Emergency Zit StickAcne Treatment', 'DermarestPsoriasis Medicated Skin Treatment', 'DermazorPsoriasis and Seborrheic Dermatitis', 'Dg Deep Cleaning Astringent Sensitive Skin', 'EVEN BETTER CLINICAL ACNE SOLUTIONS', 'Fresh Detox 2 IN 1 Anti-dandruff Shampoo', 'La Roche Posay Effaclar Medicated Cleanser', 'Miss Spa Banish Microneedle Spot Treatment', 'NELLY DEVUYST MICELLAR FOAM BIOACNE', 'Neutrogena SkinClearing Mineral-Soft Beige', 'Neutrogena Stubborn Blackheads Daily Serum', 'Neutrogena Stubborn Texture Daily Cleanser', 'Nu Skin Clear ActionAcne Medication Toner', 'OFFECTS TE-PADS ACNE PORE TREATMENT', 'OKAY Nourishing Peppermint Scrub and Mask', 'pHisodermCLEAN ANTI-BLEMISH BODY WASH', 'Pink Grapefruit Foaming Acne Scrubdaylogic', 'PsoriasinTherapeutic Shampoo and Body Wash', 'Rite Aid Acne Pads, Daily Cleansing Pads', 'Salicylic Acid 1.0 mg/ml in Acetonitrile', 'SBI-0051510.P003', 'SO TOTALLY CLEAN DEEP PORE CLEANSER', 'TULA acne clearing and tone correcting gel', 'Up and UpBlemish Controlling Apricot Scrub', 'Witch Hazel Moisture Anti-Dandruff Shampoo', 'Yes To Tomatoes Acne Control Gel Cleanser', 'Yes To Tomatoes Detoxifying Spot Treatment', '111MedCo 2% Salicylic Acid Cleansing Bar', 'Apple Cider Vinegar Anti-dandruff Leave-In', 'Apple Cider Vinegar Anti-dandruff Pre-Wash', 'As I AmDry and Itchy Scalp Care Treatment', 'BACK-UP PLAN ACNE-CONTROL BODY MIST', 'BELEI OILFREE FACIAL CLEANSING WIPES', 'CANAFARMA Spot On Acne Treatment Cleanser', 'Clarity Clear Skin EssentialsAcne treatment', 'Clearasil Rapid Rescue Deep Treatment Scrub', 'Clearasil Ultra Rapid ActionDaily Face Wash', 'ClearasilUltra Rapid Action Daily Face Wash', 'ClearskinClear Emergency Intensive Treatment', 'CLENZIDERM PORE THERAPYACNE TREATMENT', 'DermarestPsoriasis Medicated Scalp Treatment', 'Dial Acne Control Deep Cleansing Body Wash', 'Dial Acne Control Deep Cleansing Face Wash', 'Dr Young AC CONTROL U line Clearing Mist', 'First Aid Beauty Anti-Dandruff Scalp Serum', 'Keep the Peace Acne-Calming Cream Cleanser', 'mark. back up planAnti-Acne Back Treatment', 'Neutrogena SkinClearing Mineral-Honey Beige', 'no zit sherlock acnepurifying cleanser toner', 'Soft Services CLEARING Mist Breakout Tonic', 'TRIDERMA PSORIASIS CONTROL BODY WASH', 'WALGREENS ALL PURPOSE PSORIASIS WASH', 'Walgreens Foaming Acne ScrubPink Grapefruit', 'Yes To Tomatoes Acne Clearing Facial Toner', 'ACTIV O2 ACNE TREATMENT CLEANSING BAR', 'Aveeno Clear Complexion Daily Cleansing Pads', 'CARIBBEAN BEAUTY-SCALP TREATMENT MASK', 'Charcoal Acne ScrubHelp clear acne blemishes', 'Clarity Clear Skin EssentialsFoaming Cleanser', 'Clear Skin Days Clarifying Cleanser and Mask', 'Clearasil Gentle Prevention Daily Clean Pads', 'Clearasil Gentle Prevention Daily Clean Wash', 'Clearasil UltraAcne plus Marks Wash and Mask', 'Clearasil UltraOn-The-Go Rapid Action Wipes', 'Clearskin Blemish ClearingOvernight Treatment', 'Clearskin Pore PenetratingBlack Mineral Mask', 'Clearskin ProfessionalClear Pore Thermal Mask', 'CLENZIDERM DAILY CARE FOAMING CLEANSER', 'Dr. C. Tuna Acne Clear Complexion Cleanser', 'Dr. Groot Anti-dandruff Scalp Care 2 in 1', 'Equate 2% Salicylic acid Acne treatment pad', 'FT-0645123', 'FT-0674502', 'FT-0674503', 'H0206', 'H1342', 'Neutrogena Blackhead Eliminating Daily Scrub', 'Neutrogena Rapid Clear Acne Eliminating Spot', 'Neutrogena SkinClearing Mineral-Classic Ivory', 'Neutrogena SkinClearing Mineral-Natural Beige', 'Neutrogena SkinClearing Mineral-Natural Ivory', 'NEXT CELL MEDICALACNE CLEANSING WIPES', 'NS00010274', 'Proactiv Plus Complexion Perfecting Hydrator', 'Salicylic acid, tested according to Ph.Eur.', 'SkinCeuticals Clarifying Exfoliating Cleanser', 'TREAT SO DEEP ACNE-FIGHTING TREATMENT', 'WALGREENS APRICOT SCRUB ACNE TREATMENT', 'Acne Control Rapid Relief Acne Spot Treatment', 'Acne Relief Retinol Treatment and Moisturizer', 'Apple Cider Vinegar Anti-dandruff Conditioner', 'Blistex Stridex Spot and T-zone Acne Cleargel', 'Clean and Clear Advantage Acne Spot Treatment', 'Clearasil Daily ClearOil-Free Daily Face Wash', 'clearskinclear emergency instant spot treatment', 'Compound WMaximum Strength Fast Acting Liquid', 'Compound WMaximum Strength One Step Invisible', 'Dr Young AC CONTROL AC Out Spot stop Serum', 'Dr. Sheffield Psoriasis Medicated Moisturizer', 'EN300-16723', 'ERADIKATE SALICYLIC ACID ACNE TREATMENT', 'La Prairie SwitzerlandCellular Blemish Control', 'Maximum Strength One Step Wart Remover Strips', 'Meijer Blackhead Clearing ScrubAcne medication', 'Neutrogena All In 1 Acne Control Daily Scrub', 'Nutricentials Here You Glow Exfoliating Toner', 'Ped X Callus Removers, Extra Thick Medicated', 'Pore Release 2 Salicylic Acid Acne Treatment', 'REPIEL SMART FOOT PEELING PERFECT CARE', 'Salicylic acid, SAJ first grade, >=99.0%', 'Skinlycious Clear Skin Essentials Starter kit', 'Two Step Jelly Mask-Brightening and Nutrition', 'Yes To Tomatoes Acne Fighting Spot Treatment', 'Yes To Tomatoes Detoxifying Charcoal Cleanser', 'Yes To Tomatoes Detoxifying Charcoal Mud Mask', '365 Anti Dandruff Shampoo Conditioner 2 in 1', 'Acne Control Outsmart Acne Clarifying Treatment', 'C00805', 'Cetaphil Gentle Clear Clarifying Acne Cleanser', 'Cetaphil Gentle Clear Triple-Action Acne Serum', 'Clean and Clear Essentials Deep Cleansing Toner', 'Clear Proof Pore Purifying SerumAcne Medication', 'Clearasil Daily ClearDaily Pore Cleansing Pads', 'Clearskin Blackhead EliminatingDaily Astringent', 'Clearskin ProfessionalDeep Pore Cleansing Scrub', 'ClearskinBlackhead Eliminating Daily Astringent', 'Cover FX Mattifying Primer Plus Acne Treatment', 'CVS Clarifying Acne Body Wash-Pink Grapefruit', 'CVS PHARMACYCLEAR SKIN DAILY MOISTURIZER', 'D00097', 'D70842', 'Extra Thick Callus Removers with Salicylic Acid', 'I DEW CARE FIX MY ZIT ACNE GELTREATMENT', 'mark. Help WantedAnti-Acne Exfoliating Cleanser', 'no zit sherlock acnespot treatmentspot treatment', 'Perricone Acne Relief Gentle Exfoliating Toner', 'Phisoderm Clear Confidence Daily Gel Face Wash', 'Salicylic acid, Vetec(TM) reagent grade, 98%', 'THE BETTER SKIN CO.ZIT NO MORE KLEANSE', 'Witch Hazel Moisture Anti-Dandruff Conditioner', 'AB00489876_15', 'ACNE SOLUTIONSSPOT HEALING ACNE MEDICATION', 'Antibacterial Medicated Toner-2% Salicylic Acid', 'BENZOIC ACID,2-HYDROXY   SALICYLIC ACID', 'BOTANIC HEAL boH Acne Sensitive Fo am Cleanser', 'CelestyACNE series CLARIFYING TREATMENT PADS', 'Cetaphil Gentle Clear Mattifying Acne Moisturizer', 'Clarity Clear Skin EssentialsAcne Spot Treatment', 'Clear Proof Blemish Control TonerAcne Medication', 'Clearasil Stubborn Acne Control 5in1 Daily Pads', 'clearskinclear emergency intensive cream cleanser', 'DAILY CARE FOAMING CLEANSERACNE TREATMENT', 'mark.Get Treatment Anti-Acne Overnight Treatment', 'Neutrogena Body Clear Body Wash Pink Grapefruit', 'Neutrogena deep clean purifying cooling gel scrub', 'Neutrogena SkinClearing Mineral Powder-honey 85', 'pHisodermCLEAN ANTI-BLEMISH FACIAL CLEANSER', 'Pimple Correct 2% Salicylic Acid Acne Treatment', 'Premier Solutions Liquid Corn and Callus Remover', 'RAF Five-After Hours Salicylic Acid Moisturizing', 'RAF Five-Wash Away Salicylic Acid Gel Cleanser', 'Salicylic acid, puriss. p.a., >=99.0% (T)', 'SCRUB SO CLEAN ACNE-FIGHTING SUPER SCRUB', 'TRIDERMA Psoriasis Control Face and Body Cream', 'TULA Skincare Keep it Clear Acne Foam Cleanser', 'VANIBISS BUTT and THIGHS Acne Treatment Cream', 'Yes To Tomatoes Acne Fighting Scrub and Cleanser', 'Acne Control Superclean Body WashAHA BHA Formula', 'ACNE RELIEF CALMING TREATMENT AND HYDRATOR', 'ACNE solutionsCLEANSING BAR FOR FACE AND BODY', 'Alumier MD HydraSmooth Non-Comedogenic Moisturizer', 'BANSBAO SKIN BRIGHTENING AND SPOTS-REMOVING', 'CelestyOil Control Series Mattifying Foam Cleanser', 'Clean and Clear Advantage Acne Control Moisturizer', 'Clean and Clear Essentials Deep CleaningAstringent', 'CLEAR IMPROVEMENT PORE CLEARING MOISTURIZER', 'Clearasil Stubborn Acne Control 5in1 Weekly Scrub', 'ClearskinBlackhead Eliminating Deep Treatment Mask', 'CVS Health Blackhead Clearing ScrubAcne Medication', 'DAILY CLEANSERSALICYLIC ACID ACNE TREATMENT', 'Dr. Joe lab ACNE CONTROL CLARIFYING CLEANSER', 'Maximum Strength Wart Remover With Salicylic Acid', 'Mediceuticals X-DermaDry Scalp and Hair Treatment', 'MULTI-ACTION CLEAR-ACNE CLEARING TREATMENT', 'Neutrogena Scalp Therapy Anti-Dandruff Itchy Scalp', 'NeutrogenaSkin Clearing Blemish Concealer-Buff 09', 'NeutrogenaSkin Clearing Blemish Concealer-Deep 20', 'NeutrogenaSkin Clearing Blemish Concealer-Fair 05', 'NeutrogenaSkin Clearing Blemish Concealer-Light 10', 'Nu SkinClear Action Acne Medication Day Treatment', 'OxyDetox Care Invisible Healing Treatment Patches', 'Q193572', 'Scholls Wellness Company LLCDuragel Callus Remover', 'THE INKEY LIST SUCCINIC ACID ACNE TREATMENT', 'Vichy Laboratoires Normaderm Daily Gentle Cleanser', 'WALGREENS DAILY REPAIR PSORIASIS MOISTURIZER', 'WALGREENS FOAMING BODY WASH ACNE TREATMENT', 'Yes To Tomatoes Detoxifying Charcoal Sleeping Mask', 'Almay Clear Complexion Liquid Makeup for Oily Skin', 'AMBI Even and Clear Exfoliating Wash Acne Treatment', 'Avene Cleanance Acne Medicated Clearing Gel Cleanser', 'CARBASALATE CALCIUM IMPURITY C [EP IMPURITY]', 'Clarisonic Pore and Blemish Cleanser Acne Treatment', 'Clean and Clear acne triple clear exfoliating scrub', 'Clear Proof Clarifying Cleansing GelAcne Medication', 'Clearasil Active Deep Cleansing Face and Body Wash', 'Clearasil Stubborn Acne Plus Marks One Minute Mask', 'component of Solarcaine first aid spray (Salt/Mix)', 'Foaming acne scrubFor a cleaner, Clearer Complexion', 'Home Health Psoriasis Medicated Scalp and Body Wash', 'J-509667', 'Kiehls Since 1851 Blue Herbal Acne Spot Treatment', 'NELLY DEVUYST SALICYLIC ACID COMPLEX BIOACNE', 'Neutrogena Rapid Clear 2 In 1 Fight and Fade Toner', 'Neutrogena Scalp Therapy Anti-Dandruff Daily Control', 'NeutrogenaSkin Clearing Blemish Concealer-Medium 15', 'Nu Skin Clear ActionAcne Medication Foaming Cleanser', 'Nu Skin Clear ActionAcne Medication Night Treatment', 'OXYGENETIX OXYGENATING FOUNDATIONACNE CONTROL', 'Peach and Lily Peaches Slices Acne Exfoliating toner', 'Scholls Wellness Company LLCDURAGEL CORN REMOVER', 'Scholls Wellness Company LLCOne Step Corn Removers', 'SIGNATURE CARE BLEMISH AND BLACKHEAD CONTROL', 'Soothion Psoriasis and Seborrheic Dermatitis Formula', 'St. IvesBlemish and Blackhead Control Apricot Scrub', 'TULA Skincare Breakout Breakthrough Acne Toner Pads', 'Almay Clear Complexion Blemish Healing Spot Concealer', 'Apple Cider Vinegar Itch Relief Anti-Dandruff Shampoo', 'Awaken By Quality Choice Ultra Clean Daily Face Wash', 'Better Braids Medicated Leave in ConditionerMedicated', 'Clarity Clear Skin EssentialsDeep-Cleaning Astringent', 'Clearasil Stubborn Acne Control 5in1 Exfoliating Wash', 'Clearasil Stubborn Acne Control 5in1 One Minute Mask', 'First Aid Beauty FAB Pharma BHA Acne Spot Treatment', 'First Aid Beauty FAB Pharma White Clay Acne Treatment', 'Hairitage Power Punch Anti-Dandruff Pre-Wash Booster', 'MARK. BLEMISH BANISHERAnti-Acne Body Treatment Pads', 'NATUROPATHICA CHILL CHOCOLATE VINE DETOX TONIC', 'Neutrogena Scalp Therapy Anti-Dandruff Extra Strength', 'Neutrogena Stubborn Body Acne Cleanser and Exfoliator', 'Nu Skin Clear Action Acne Medication Night Treatment', 'PATCHOLOGY BREAKOUT BOX 3-IN-1 ACNE TREATMENT', 'Peach and Lily Peaches Slices Acne Clarifying Cleanser', 'Perricone Acne Relief Calming and Soothing Clay Mask', 'Personal Care Sensitive Skin Deep Cleaning Astringent', 'Replenix Acne Solutions Gly-Sal 2-2 Foaming Cleanser', 'Rosemary and Salicylic Acid Acne Clearing Moisturizer', 'Scholls Wellness Company LLCClear Away Wart Removers', 'SHISEIDO WASO KOSHIRICE ACNE CALMING TREATMENT', 'Skinceuticals Blemish Plus Age Defense Acne Treatment', 'SkinCeuticals Silymarin CF Acne Treatment Antioxidant', 'SOME BY MI AHA BHA PHA 30 DAYS MIRACLE TONER', 'SOME BY MI CHARCOAL BHA PORE CLAY BUBBLE MASK', 'SUNDAY RILEY ultra-clarifying ACNE TREATMENT FACE', 'UNBLEMISH Regimen for Acne, Blemishes and Breakouts', 'Vibrant Color with Rose Essence Anti-dandruff Shampoo', 'Vichy Laboratoires Normaderm Acne Control Moisturizer', 'Yes To Booty-Ful Paper Mask-detoxified plus acne-free', '2% Salicylic Acid Suitable for Oily or Acne-Prone Skin', 'bareMinerals Blemish Remedy Acne Clearing Treatment Serum', 'Bareminerals Blemish Remedy Acne Treatment Gelee Cleanser', 'Blue Herbal Spot Treatment Salicylic Acid Acne Treatment', 'CeraVe Developed with Dermatologists Psoriasis Cleanser', 'Clearasil Daily ClearOil-Free Daily Face Wash Sensitive', 'CLEARSKIN PROFESSIONALINVISIBLE BLEMISH TREATMENT', 'clearskinblemish clearing 2-in-1 treatment and hydrator', 'component of Fostex medicated bar and cream (Salt/Mix)', 'F2191-0216', 'GNC PET WELLNESS ULTRA MEDICATED ANTI-SEBORRHEIC', 'I DEW CARE CLEAN ZIT AWAY ACNE FOAMING CLEANSER', 'ID Anti-Acne Toner Clarifying Face Plus Body Treatment', 'Image Skincare Clear Cell Clarifying Acne Spot Treatment', 'Kiehls Since 1851 Blue Herbal Acne Cleanser Treatment', 'Lancell Huitomo Hair Loss Prevention Hair Growing Tonic', 'MeijerOil Free Acne Wash Pink Grapefruit Foaming Scrub', 'Pimple Potion Retinal Plus Salicylic Acid Acne Treatment', 'RAF Five-Spot On Salicylic Acid Roll-On Acne Treatment', 'Specific Beauty Clarifying Wash Acne Treatment Cleanser', 'TARGET UP AND UP FOAMING BODY WASH ACNE TREATMENT', 'Vichy Laboratoires Normaderm Phytoaction Deep Cleansing', 'Well at Walgreens Blemish and Blackhead Control Apricot', 'Apple Cider Vinegar Itch Relief Anti-Dandruff Conditioner', 'Artistry Studio Done With Zit Acne Treatment Clearing Gel', 'Aveeno Positively Radiant Clear Complexion Daily Moisturizer', 'Aveeno Positively Radiant Clear Complexion Foaming Cleanser', 'bareMinerals Blemish Rescue Skin-Clearing Loose Foundation', 'CeraVe Developed with Dermatologists Acne Control Cleanser', 'CeraVe Developed with Dermatologists Psoriasis Moisturizing', 'CLENZIDERM DAILY CARE FOAMING CLEANSERACNE TREATMENT', 'CVS Clarifying Acne Body Wash-Pink GrapefruitAcne Treatment', 'DL-LYSINE ACETYLSALICYLATE IMPURITY A [EP IMPURITY]', 'FYENACEL CALMING SHOOTER CELLANDIR HAIR LOSS-Shampoo', 'Harmon Face Values Blemishes and Blackheads Apricot Scrub', 'Men plus Care Advanced Acne Clear Face plus Body Cleanser', 'MILANI ERASE BASE BLEMISH CONTROL PRIMER Salicylic Acid', 'OXYADVANCED CARE 3 in 1 RETEXTURIZING CLEANSING PADS', 'OXYADVANCED CARE MAXIMUM STRENGTH 3-in-1 ACNE PADS', 'PRICKLY PEAR and SALICYLIC ACID ACNE CLEARING TONIC', 'RAF Five-Clear the Way Salicylic Acid Acne Treatment Pads', 'Salicylic acid, certified reference material, TraceCERT(R)', 'Scholls Wellness Company LLCLiquid Corn and Callus Remover', 'SOME BY MI AHA BHA PHA 30 DAYS MIRACLE SERUM LIGHT', 'Vibrant Color with Rose Essence Anti-dandruff Conditioner', 'Vichy Laboratoires Normaderm Acne Control Daily Moisturizer', 'Vichy Laboratoires Normaderm BHA Exfoliating Acne Treatment', 'VMV HYPOALLERGENICS ID SKIN-BUFFING CLEANSING SCRUB', 'ACNE solutions liquid MAKEUPSALICYLIC ACID ACNE TREATMENT', 'ARTISTRY STUDiO Rose All Day Anti Acne Toner Pore Refresher', 'CelestyHyperpigmentation Series Ultra Brightening Gel Cleanser', 'Clean and Clear Essentials Deep Cleansing TonerSensitive Skin', 'clear days aheadfast-acting salicylic acid acne spot treatment', 'clear days aheadoil-free salicylic acid acne treatment cleanser', 'Dr. Joe lab ACNE CONTROL CLARIFYING CLEANSERDR JOE LAB', 'Equate Beauty Quick Action Pads Salicylic Acid Acne Treatment', 'Inixial Perfection PURITY Salicylic Acid 0.5% Acne Treatment', 'LA Roche Posay Laboratoire Dermatologique Effaclar Clarifying', 'LEROSETT High-Content Organic Acne TreatmentBotanically Based', 'Neutrogena Scalp Therapy Anti-Dandruff Scalp Build-Up Control', 'Salicylic acid, British Pharmacopoeia (BP) Reference Standard', 'Salicylic acid, European Pharmacopoeia (EP) Reference Standard', 'Scholls Wellness Company LLCDS EXTRA THICK CALLUS REMOVER', 'Ultra CC Radiant Foundation Broad Spectrum SPF 17 Warm-Medium', 'Vichy Laboratoires Normaderm Phytoaction Daily Deep Cleansing', 'Acne Free BLACKHEAD REMOVING SCRUB 2 Salicylic Acid with Charcoal', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFair 1C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationLight 2W', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium 3C', 'blackhead solutions self-heating blackhead extractor acne medication', 'CeraVe Developed with Dermatologists Acne Control Acne Treatment', 'clear days aheadovernight repair salicylic acid acne treatment pads', 'Higher Education Rush Clear Complexion Wipes With 2% Salicylic Acid', 'Hill Country Essentials Apricot Scrub Blemish and Blackhead Control', 'Inixial Perfection STOP BLEMISHES Salicylic Acid 2% Acne Treatment', 'Maximum Strength One Step Wart Remover Strips with Salicylic Acid', 'MULTI-ACTION CLEAR-ACNE CLEARING TREATMENT2% SALICYLIC ACID', 'NATUROPATHICA CHLOROPHYLL AND SALICYLIC ACID SPOT TREATMENT', 'Salicylic acid, United States Pharmacopeia (USP) Reference Standard', 'SKIN PHARMACY ADVANCED ACNE THERAPY CLARIFYING DAILY CLEANSER', 'SKIN PHARMACY ADVANCED ACNE THERAPY OVERNIGHT SALICYLIC ACID', 'SKIN PHARMACY ADVANCED ACNE THERAPY PORE REFINING FACIAL MASK', 'SKINPHARMACY ADVANCED ACNE THERAPY OVERNIGHT SALICYLIC ACID', 'SKINPHARMACY ADVANCED ACNE THERAPY PORE REFINING FACIAL MASK', 'Vichy Laboratoires Normaderm BHA Exfoliating Serum Acne Treatment', 'Vichy Laboratoires Normaderm Phytoaction Acne Control Moisturizer', 'Vitale Sensitive Scalp 12 In 1 Instant Relief Anti Dandruff Spray', 'ZO Skin Health Skin Normalizing System with Rozatrol Booster Serum', 'ACNE SOLUTIONS CLEARING CONCEALERACNE MEDICATION ALL SKIN TYPES', 'AcneFree Dermatology Inspired Care Blackhead Removing Scrub Acne Treatment', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationDeepest Deep 6C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFair Ivory 1N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFairly Light 1 NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationGolden Nude 3.5NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Beige 2.5N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Dark 5CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Tan 3.5CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Ivory 2N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Medium 3N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Tan 4N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationSoft Medium 2CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationTan Nude 3.5W', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationWarm Deep 5.5N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationWarm Tan 4.5CN', 'blackhead solutions 7 day deep pore cleanse and scrub acne medication', 'clear days aheadoil-free salicylic acid acne treatment and moisturizer', 'Inixial Perfection MATT BALANCING CARE Salicylic Acid 2% Acne Treatment', 'IT Cosmetics Bye Bye Breakout Concentrated Derma Serum Acne Treatment', 'LA Roche Posay Laboratorie Dermatologique Effaclar Medicated Cleanser', 'PATCHOLOGY THE BLEMISH BUSTER BREAKOUT BOX 3-IN-1 ACNE TREATMENT', 'SOME BY MI AHA BHA PHA REAL CICA 92% COOL CALMING SOOTHING gel', 'TULA Skincare Breakout Breakthrough Acne Clarifying Toner Pads Refill', 'Vichy Laboratoires Normaderm Phytoaction Acne Control Daily Moisturizer', 'Walgreens Dandruff Itchy Dry Scalp Defense Plus Vitamins and Botanicals', 'ZO SKIN HEALTH OFFECTS CORRECT and CONCEAL ACNE TREATMENT (LIGHT)', 'ZO SKIN HEALTH OFFECTS CORRECT and CONCEAL ACNE TREATMENT (MEDIUM)', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFairly Medium 1.5C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationGolden Beige 2.5NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Deep 5.5NW', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER', 'InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10', 'Kerastase Paris K Symbiose Scalp Renewal Micro Exfoliating Scrub Antidandruff Treatment', 'Kerastase Paris K Symbiose Serum Nuit Antipelliculaire Intensif Antidandruff Treatment', 'Kiehls Since 1851 Dermatologist Solutions Breakout Control Acne Treatment Facial', 'Kiehls Since 1851 Dermatologist Solutions Expertly Clear Acne Treating and Preventing', 'La Roche Posay Laboratoire Dermatologique Effaclar AntiAcne Pore Refining Acne Treatment', 'La Roche Posay Laboratoire Dermatologique Effaclar Pore Refining Acne Treatment', 'Leader Therapeutic DandruffAnti-Dandruff, anti-seborrheic dematitis and anti-psoriasis', 'NATUROPATHICA COLLOIDAL SILVER AND SALICYLIC ACID ACNE CLEARING CLEANSER', 'Salicylic acid, 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material', 'Salicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Spa Cology Skin Clearing Body Wash Salicylic Acid Acne Treatment Pink Grapefruit', 'Walgreens Dandruff Itchy Dry Scalp Defense Plus Vitamins and BotanicalsAnti-dandruff', 'ZO Skin Health Skin Normalizing System Therapeutic Treatment for red, sensitized skin', '8052-31-1', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER01 ivory', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER10 walnut', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER11 coffee', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER12 cocoa', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER13 fudge', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER2 linen', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER2.5 bisque', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER4 sand', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER5 beige', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER6 Honey', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER7 olive', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER8 amber', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER9 almond', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER9.5 chai', 'Serious Skincare Continuously Clear Acne Medication For Problematic skin Dry Lo Pro All-Over Treatment', 'Sodium salicylate', '54-21-7', 'Sodium 2-hydroxybenzoate', 'Enterosalicyl', 'Kerasalicyl', 'Salsonin', 'Alysine', 'Clin', 'Enterosalil', 'Entrosalyl', 'Glutosalyl', 'Kerosal', 'Magsalyl', 'Nadisal', 'Salisod', 'Aroall', 'Idocyl novum', 'Neo-salicyl', 'Benzoic acid, 2-hydroxy-, monosodium salt', 'Natrum salicylicum', 'Monosodium salicylate', 'Parbocyl-rev', 'Salicylic acid sodium salt', 'salicylate sodium', 'Natrium salicylat', 'Sodium o-hydroxybenzoate', 'Diuretin', 'Monosodium 2-hydroxybenzoate', 'CCRIS 6715', 'Natrii salicylas', 'UNII-WIQ1H85SYP', 'WIQ1H85SYP', 'Salicylic acid, sodium salt', 'EINECS 200-198-0', 'NSC 202167', 'salicylic acid sodium', 'DTXSID5021708', 'Salicylate, sodium', 'NSC-202167', 'Sodium salicylate [USP:JAN]', 'o-Hydroxybenzoic acid, sodium salt', 'CHEBI:9180', 'DTXCID701708', '2-Hydroxybenzoic acid sodium salt', 'EC 200-198-0', 'MFCD00002440', 'Sodium salicylate (USP:JAN)', 'SODIUM SALICYLATE (MART.)', 'SODIUM SALICYLATE [MART.]', 'Salicylic acid sodium salt;2-Hydroxybenzoic acid sodium salt', 'SODIUM SALICYLATE (USP-RS)', 'SODIUM SALICYLATE [USP-RS]', 'Natrium salicylat [German]', 'SODIUM SALICYLATE (EP MONOGRAPH)', 'SODIUM SALICYLATE [EP MONOGRAPH]', 'SODIUM SALICYLATE (USP MONOGRAPH)', 'SODIUM SALICYLATE [USP MONOGRAPH]', 'NSC202167', 'sodium;2-hydroxybenzoate', 'Salicylate-sodium', 'Pro-Prin', 'SaliGard 60', '90218-97-6', 'UNI-SOL', 'sodium;2-carboxyphenolate', 'Sodium salicylate, 99%', 'Spectrum2_001945', 'Spectrum3_000900', 'Spectrum4_000995', 'Spectrum5_001120', 'SCHEMBL4603', 'UNI-SOL 60', 'KBioGR_001429', '90218-94-3', 'Benzoic acid, 2-hydroxy-, monosodium salt, coupled with 4-amino-1-naphthalenesulfonic acid and diazotized 2-(4-aminophenyl)-1H-benzimidazol-5-amine, sodium salt', 'SPECTRUM1500533', 'SPBio_002009', 'CHEMBL447868', 'SODIUM SALICYLATE [JAN]', 'Sodium salicylate (JP17/USP)', 'SODIUM SALICYLATE [INCI]', 'HY-B0167A', 'KBio3_001820', 'NATRUM SALICYLICUM [HPUS]', 'SODIUM SALICYLATE [VANDF]', 'HMS1920P16', 'HMS2092G17', 'SALICYLATE SODIUM [WHO-DD]', 'SODIUM SALICYLATE [WHO-IP]', 'Sodium salicylate, p.a., 99.5%', 'Tox21_200411', 'CCG-39474', 'AKOS003051698', 'AKOS005766021', 'CS-2008', 'CAS-54-21-7', 'inverted exclamation markY99.5% (NT)', 'NATRII SALICYLAS [WHO-IP LATIN]', 'SALICYLIC ACID SODIUM SALT [MI]', 'NCGC00094780-01', 'NCGC00094780-02', 'NCGC00257965-01', 'NS00074304', 'C07587', 'D00566', 'D83111', 'Sodium salicylate, ReagentPlus(R), >=99.5%', 'Sodium salicylate, SAJ first grade, >=99.5%', 'Sodium salicylate, tested according to Ph.Eur.', 'Sodium salicylate, SAJ special grade, >=99.5%', '2,4-DIMETHOXYPHENYLBORONICACID,PINACOLESTER', 'Q414547', 'Sodium salicylate, Vetec(TM) reagent grade, 99%', 'Sodium salicylate, meets USP testing specifications', 'Sodium salicylate, puriss. p.a., >=99.5% (NT)', 'Sodium salicylate, European Pharmacopoeia (EP) Reference Standard', 'Sodium salicylate, United States Pharmacopeia (USP) Reference Standard', 'Benzoic acid,2-hydroxy-,monosodium salt,coupled with 4-amino-5-hydroxy-2,7-naphthalenedisulfonic acid,diazotized 2-(4-aminophenyl)-1H-benzimidazol-5-amine and diazotized 4-nitrobenzenamine,sodium', 'salicylic acid', 'Sodium Salicylate', '54-21-7']"	138.031694	0.5732799999999998	negative	mcedrug	pluskal_fda_drugs_5005_B18_id
SHZKQBHERIJWAO-AATRIKPKSA-N	SHZKQBHERIJWAO	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1	ozagrel	['ozagrel', '82571-53-7', 'Ozagrel [INN]', 'OKY-046', '(E)-3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)ACRYLIC ACID', 'Ozagrel free acid', 'KCT-0809', 'Domenan', '(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'CHEMBL11662', '(E)-p-(Imidazol-1-ylmethyl)cinnamic acid', 'L256JB984D', '82571-53-7 (free base)', 'Ozagrel (INN)', 'Ozagrelum [Latin]', 'pulmoza', 'Ozagrelum', '2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)-', 'UNII-L256JB984D', 'MFCD00868231', 'Cataclot (TN)', 'Ozagrel,(S)', 'Ozagrel, OKY-046', 'OZAGREL [MI]', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, (E)-', '3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid', 'OZAGREL [MART.]', 'Prestwick2_000979', 'Prestwick3_000979', 'OZAGREL [WHO-DD]', 'SCHEMBL4210', 'BSPBio_001017', 'BPBio1_001119', 'GTPL9866', 'OKY046', 'DTXSID6048547', 'CHEBI:92359', 'CHEBI:134938', 'SHZKQBHERIJWAO-AATRIKPKSA-N', 'HMS2089O14', 'HMS3649M21', 'HMS3884N21', '3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2E-PROPENOIC ACID', 'BCP12147', 'EX-A5744', 'HY-B0428', 'BDBM50017896', 's2496', 'AKOS015889403', 'AC-2080', 'CCG-266782', 'DB12017', 'NCGC00025195-02', 'AS-71327', 'LS-14195', 'SBI-0207081.P001', 'AB00514722', 'NS00068113', 'SW197369-5', '3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'D08327', '(E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)', 'AB00514722-10', 'AB00514722-12', 'AB00514722-13', 'AB00514722_14', 'AB00514722_15', '(E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'Q-100843', 'Q7116436', 'SR-01000597793-8', '3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'BRD-K19525698-003-01-1', 'BRD-K53061490-003-03-0', '(2E)-3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]ACRYLIC ACID', '(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid', '(E)-3-[P-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2-PROPENOIC ACID', 'ozagrel', 'Ozagrel', '82571-53-7']	228.089878	1.91978	positive	mcedrug	pluskal_fda_drugs_5005_B18_id
QCDWFXQBSFUVSP-UHFFFAOYSA-N	QCDWFXQBSFUVSP	OCCOc1ccccc1	OCCOc1ccccc1	2-PHENOXYETHANOL	['2-PHENOXYETHANOL', 'Phenoxyethanol', '122-99-6', 'Ethylene glycol monophenyl ether', 'Phenyl cellosolve', 'Phenoxethol', 'Phenoxytol', 'Ethanol, 2-phenoxy-', '2-Phenoxyethan-1-Ol', 'Ethylene glycol phenyl ether', '1-Hydroxy-2-phenoxyethane', 'Phenoxetol', 'Phenoxyethyl alcohol', 'Rose ether', 'Phenylmonoglycol ether', 'Arosol', 'Fenyl-cellosolve', '2-Fenoxyethanol', 'Dowanol EP', '2-Phenoxyethyl alcohol', 'Glycol monophenyl ether', '2-Hydroxyethyl phenyl ether', 'Fenylcelosolv', 'Phenylglycol', 'Dowanol EPH', '2-Phenoxy-ethanol', 'Emery 6705', 'Emeressence 1160', 'EGMPE', 'NSC 1864', 'beta-Hydroxyethyl phenyl ether', 'Plastiazan-41', 'NSC-1864', 'MFCD00002857', 'PHE-G', '.beta.-Hydroxyethyl phenyl ether', 'HSDB 5595', 'UNII-HIE492ZZ3T', '9004-78-8', 'EINECS 204-589-7', 'HIE492ZZ3T', 'BRN 1364011', 'CCRIS 9481', 'Phenoxyethanol [NF]', 'Ethylene glycol-monophenyl ether', 'AI3-00752()C', 'DTXSID9021976', 'CHEBI:64275', 'PHE-S', '.beta.-Phenoxyethyl alcohol', '2-Phenoxyethyl--d4 Alcohol', 'DTXCID401976', 'FEMA NO. 4620', 'NSC1864', 'EC 204-589-7', '4-06-00-00571 (Beilstein Handbook Reference)', 'Phenoxyethanol (NF)', 'NCGC00090731-01', 'NCGC00090731-05', 'PHENOXYETHANOL (II)', 'PHENOXYETHANOL [II]', 'PHG', 'PHENOXYETHANOL (MART.)', 'PHENOXYETHANOL [MART.]', 'PHENOXYETHANOL (USP-RS)', 'PHENOXYETHANOL [USP-RS]', 'Fenylcelosolv [Czech]', '2-Fenoxyethanol [Czech]', 'Fenyl-cellosolve [Czech]', 'PHENOXYETHANOL (EP MONOGRAPH)', 'PHENOXYETHANOL [EP MONOGRAPH]', 'Plastiazan-41 [Russian]', 'beta-Phenoxyethanol', 'CAS-122-99-6', '.beta.-Phenoxyethanol', 'phenylcellosolve', 'Phenoxyethanolum', 'Dalpad A', '2-phenyloxyethanol', 'Newpol EFP', '2-phenoxy ethanol', '2-(phenoxy)ethanol', '2-phenoxy-1-ethanol', 'CPAP WIPES', 'VAXOL PURI', 'beta-phenoxyethylalcohol', 'starbld0047047', '2-Phenoxyethanol, 9CI', '2-Phenoxyethanol, 99%', 'WLN: Q2OR', 'SCHEMBL15708', '2-Phenoxyethanol, >=99%', 'PHENOXYETHANOL [HSDB]', 'PHENOXYETHANOL [INCI]', 'MLS002174254', 'ethyleneglycol monophenyl ether', 'Euxyl K 400 (Salt/Mix)', '2-PHENOXYETHANOL [MI]', 'Fungal Terminator (veterinary)', 'PHENOXYETHANOL [WHO-DD]', 'CHEMBL1229846', 'AMY9420', 'HMS2268A20', 'NSC1864NSC 1864', 'HY-B1729', 'STR04582', 'Tox21_111002', 'Tox21_113532', 'Tox21_202111', 'Tox21_300842', '2-Phenoxyethanol, analytical standard', 'Fungal Terminator [veterinary] (TN)', 'AKOS000118741', 'Tox21_111002_1', 'DB11304', 'NCGC00090731-02', 'NCGC00090731-03', 'NCGC00090731-04', 'NCGC00090731-06', 'NCGC00090731-07', 'NCGC00090731-08', 'NCGC00254745-01', 'NCGC00259660-01', '56257-90-0', 'Ethylene glycol monophenyl ether, >=90%', 'SMR000112131', 'ETHANOL,2-PHENOXY  MFC8 H10 O2', 'CS-0013737', 'FT-0613280', 'NS00002984', 'P0115', 'P1953', 'EN300-19339', '2-Phenoxyethanol, tested according to Ph.Eur.', 'D08359', 'A805003', 'Q418038', 'SR-01000838345', 'J-510235', 'SR-01000838345-2', 'F1905-6997', 'Z104473570', 'Ethylene glycol monophenyl ether, SAJ first grade, >=95.0%', 'Phenoxyethanol, European Pharmacopoeia (EP) Reference Standard', 'Phenoxyethanol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H', '2-Phenoxyethanol, Pharmaceutical Secondary Standard; Certified Reference Material', '2-PHENOXYETHANOL', 'Phenoxyethanol', '122-99-6']	138.06808	0.59529	missing	mcedrug	pluskal_fda_drugs_5005_B19_id
GIIZNNXWQWCKIB-UHFFFAOYSA-N	GIIZNNXWQWCKIB	OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1	OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1	Salmeterol	"['Salmeterol', '89365-50-4', 'Serevent', 'Astmerole', 'Aeromax', 'Salmeterolum [Latin]', 'Salmeterolum', 'GR 33343X', '2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol', 'SALMATEROL', 'SN408D', 'HSDB 7315', 'UNII-2I4BC502BT', 'GR 33343 X', '2I4BC502BT', 'DTXSID6023571', 'GR-33343-X', '2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol', '(+-)-4-Hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol', 'DTXCID803571', 'CHEBI:64064', 'Salmeterolum (Latin)', '1,3-Benzenedimethanol, 4-hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-', '4-(1-hydroxy-2-(6-(4-phenylbutoxy)hexylamino)ethyl)-2-(hydroxymethyl)phenol', '2-(hydroxymethyl)-4-[1-hydroxy-2-({6-[(4-phenylbutyl)oxy]hexyl}amino)ethyl]phenol', '4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol', 'SMR000466295', 'SR-01000076139', 'Salmeterol (USAN/INN)', 'Salmeterol [USAN:INN:BAN]', '(rs)-salmeterol', 'NCGC00025247-01', '(+-)-salmeterol', '3-Benzenedimethanol, 4-hydroxy-?1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-; 1,3-Benzenedimethanol, 4-hydroxy-?1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (+/-)-; GR 33343X; Salmeterol; GR 33343X', '4-hydroxy-alpha1-', ""(+-)-4-Hydroxy-alpha'-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol"", 'CPD000466295', 'SALMETEROL [MI]', 'SALMETEROL [INN]', 'Prestwick3_000945', 'Salmeterol Dimer Impurity', 'SALMETEROL [HSDB]', 'SALMETEROL [USAN]', 'SALMETEROL [VANDF]', 'S 2692', 'SCHEMBL4767', 'CHEMBL1263', 'SALMETEROL [WHO-DD]', 'Lopac0_001100', 'BSPBio_000910', 'GTPL559', 'MLS000759000', 'MLS001424322', '(+/-)-4-hydroxy-alpha1-', 'BPBio1_001002', 'CHEBI:9011', 'Salmeterol Xinafoate Impurity 1', 'BDBM25771', 'R03AC12', 'HMS2052H13', 'HMS2090E17', 'HMS2097N12', 'HMS3268K19', 'HMS3394H13', 'HMS3412P13', 'HMS3714N12', 'HMS3886G10', 'AMY37616', 'BCP04199', 'EX-A4409', 'GR33343XGR33343X', 'Tox21_113584', 'MFCD00867037', 's5527', 'AKOS005561914', 'CCG-101194', 'CCG-205176', 'DB00938', 'NC00444', 'SDCCGSBI-0633788.P001', '1,3-Benzenedimethanol, 4-hydroxy-.alpha.1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-', 'MRF-0000468', 'NCGC00015938-03', 'NCGC00025247-02', '1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-', '1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl-, (+-)-', 'AS-56157', 'HY-14302', 'Salmeterol 100 microg/mL in Acetonitrile', 'CAS-89365-50-4', 'AB00513972', 'NS00010340', 'C07241', 'C77008', 'D05792', 'AB00513972-07', 'EN300-18530979', 'L000532', 'Q424333', 'Q-101428', 'SR-01000076139-2', 'SR-01000076139-6', 'BRD-A01320529-001-05-9', '2-hydroxymethyl-4-{1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl}phenol', '(RS)-4-hydroxy-alpha(1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol', '( inverted question mark) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol; GR 33343X', '(+-)-4-hydroxy-alpha(1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha(1)-diol', '1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylol-phenol', 'Salmeterol', 'Salmeterol', '89365-50-4']"	415.272259	3.4808600000000025	both	mcedrug	pluskal_fda_drugs_5005_B19_id
MQOBSOSZFYZQOK-UHFFFAOYSA-N	MQOBSOSZFYZQOK	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	Fenofibric acid	"['Fenofibric acid', '42017-89-0', 'Procetofenic acid', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid', 'Trilipix', '2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid', 'NSC 281318', 'alpha 1081', 'LF 178 acid', 'FNF Acid', 'LF 153', 'CCRIS 7302', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic Acid', 'UNII-BGF9MN2HU1', 'BGF9MN2HU1', 'EINECS 255-626-9', 'Fibricor', 'NSC-281318', 'BRN 2058973', 'Fenofibrate free acid', 'CHEBI:83469', 'Propanoic acid, 2-(4-(4-chlorobenzoyl)phenoxy)-2-methyl-', 'LF-153', 'CHEMBL981', 'Fenofibric acid (Standard)', 'DTXSID8041030', 'MFCD00792461', '2-{4-[(4-chlorophenyl)carbonyl]phenoxy}-2-methylpropanoic acid', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropionic acid', 'FENOFIBRIC ACID (USP-RS)', 'FENOFIBRIC ACID [USP-RS]', 'Propanoic acid, 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-', 'Fenofibricacid', '2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid', 'ABT 335', 'fenofibric-acid', 'feno-fibric acid', 'Fibricor (TN)', 'F5A', 'FENOFIBRIC  ACID', 'SCHEMBL16377', 'GTPL2662', 'FENOFIBRIC ACID [VANDF]', 'DTXCID6021030', 'BDBM28700', 'HY-B0760R', 'FENOFIBRIC ACID [WHO-DD]', 'MQOBSOSZFYZQOK-UHFFFAOYSA-N', 'FENOFIBRATE FREE ACID [MI]', 'AMY25229', 'BCP22437', 'HY-B0760', 'Fenofibric acid, analytical standard', 'NSC281318', 's4527', 'FENOFIBRIC ACID [ORANGE BOOK]', 'AKOS015889489', 'FENOFIBRIC ACID DELAYED-RELEASE', 'CCG-213311', 'DB13873', 'KS-1234', 'AC-22277', 'SY052754', 'CS-0694864', 'F1011', 'FT-0600402', 'NS00000286', ""2-(4-(4'-chlorophenoxy)phenoxy)propionic acid"", 'D11579', 'D83849', 'Fenofibric acid 100 microg/mL in Acetonitrile', 'AB01563028_01', 'EN300-1697940', 'A825720', 'W-106287', '2-[4-(p-Chlorobenzoyl)phenoxy]-2-methylpropionicacid', 'Q27077290', '2-[4-(4-Chlorobenzoyl)-phenoxy]-2-methylpropionic acid', '2-[4-(4-Chloro-benzoyl)-phenoxy]-2-methyl-propionic acid', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic acid, 95%', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid (Fenofibric Acid)', 'Fenofibrate impurity B, European Pharmacopoeia (EP) Reference Standard', 'Choline Fenofibrate', '856676-23-8', 'Fenofibric acid', 'Choline Fenofibrate', '856676-23-8']"	318.065887	3.241170000000001	negative	mcedrug	pluskal_fda_drugs_5005_B19_id
ZPFXAOWNKLFJDN-UHFFFAOYSA-N	ZPFXAOWNKLFJDN	CCN(CCCc1ccccc1)CCCc1ccccc1	CCN(CCCc1ccccc1)CCCc1ccccc1	ALVERINE	"['ALVERINE', '150-59-4', 'Phenopropamine', 'Phenpropamine', 'Dipropylin', 'Dipropyline', 'Profenil', 'Sestron', 'Di(phenylpropyl)ethylamine', ""N-Ethyl-3,3'-diphenyldipropylamine"", 'Benzenepropanamine, N-ethyl-N-(3-phenylpropyl)-', 'Bis(gamma-phenylpropyl)ethylamine', 'Sestron base', 'Alverinum [INN-Latin]', 'N,N-Bis(3-phenylpropyl)ethylamine', 'Alverina [INN-Spanish]', 'Alverina', 'Alverinum', 'N-Ethyl-N-(3-phenylpropyl)benzenepropanamine', 'N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine', 'N-Ethyl-bis(3-phenylpropyl)amin', ""Dipropylamine, N-ethyl-3,3'-diphenyl-"", 'ethylbis(3-phenylpropyl)amine', 'N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine', 'CHEBI:518413', '46TIR1560O', 'Alverine (INN)', 'ALVERINE [INN]', 'Alverine [INN:BAN]', 'HSDB 3284', 'EINECS 205-763-5', 'UNII-46TIR1560O', 'Spectrum_000028', 'ALVERINE [HSDB]', 'Alverine citrate(USAN)', 'ALVERINE [MI]', 'Prestwick0_000174', 'Prestwick1_000174', 'Prestwick2_000174', 'Prestwick3_000174', 'ALVERINE [WHO-DD]', 'SCHEMBL83067', 'BSPBio_000067', 'BSPBio_001800', 'KBioSS_000388', 'cid_21718', 'DivK1c_000312', 'SPBio_001988', 'BPBio1_000075', 'CHEMBL253371', 'DTXSID0048557', 'BDBM37636', 'KBio1_000312', 'KBio2_000388', 'KBio2_002956', 'KBio2_005524', 'NINDS_000312', 'Bis(.gamma.-phenylpropyl)ethylamine', 's5945', 'AKOS016008801', 'DB01616', 'SB82386', 'IDI1_000312', 'QTL1_000007', 'NCGC00021122-01', 'NCGC00021122-02', 'NCGC00021122-03', 'NCGC00021122-04', 'NCGC00021122-05', 'NCGC00024034-03', 'NCGC00024034-04', 'citric acid;ethyl-bis(3-phenylpropyl)amine', 'SBI-0051275.P003', 'AB00053791', 'NS00010383', 'D07440', 'AB00053791_15', 'AB00053791_16', 'EN300-18539591', 'J-519578', 'Q4116162', 'BRD-K89055274-048-04-5', 'BRD-K89055274-048-14-4', 'N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine #', 'N-ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine;2-oxidanylpropane-1,2,3-tricarboxylic acid', 'Alverine (citrate)', '5560-59-8', 'ALVERINE', 'Alverine (citrate)', '5560-59-8']"	281.21435	4.4644800000000044	positive	mcedrug	pluskal_fda_drugs_5005_B19_id
MLBVMOWEQCZNCC-OEMFJLHTSA-N	MLBVMOWEQCZNCC	CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	Fosamprenavir	['Fosamprenavir', '226700-79-4', 'GW433908', 'Fosamprenavir [INN]', 'FOS-APV', 'GW-433908', 'VX-175', 'VX 175', 'Fosamprenavir (INN)', '[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate', 'WOU1621EEG', 'CHEBI:82941', 'GW433908A', 'fos-amprenavir', 'Amprenavir phosphate', 'GW 433908', 'Telzir(TM)', 'Lexiva (TM)', 'HSDB 7340', 'UNII-WOU1621EEG', '(3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)carbamic acid C-(tetrahydro-3-furanyl) ester', 'GW433908A (*Sodium Salt*)', 'GW433908G (*Calcium Salt*)', 'GW 908', 'GW-908', 'GW908 cpd', 'VX175 cpd', 'FOSAMPRENAVIR [MI]', 'CHEMBL1664', 'FOSAMPRENAVIR [HSDB]', 'SCHEMBL34080', 'FOSAMPRENAVIR [VANDF]', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)-, C-((3S)-tetrahydro-3-furanyl) ester', 'FOSAMPRENAVIR [WHO-DD]', 'DTXSID2048296', 'GTPL12682', 'DTXSID20861514', 'MLBVMOWEQCZNCC-OEMFJLHTSA-N', 'VX175', 'CS-M2417', 'EX-A6824', 'AKOS032960329', 'DB01319', '((3S)Oxolan-3-yloxy)-N-((1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-(phosphonooxy)propyl)carboxamide', '[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-phosphonooxy-propyl]carbamate', 'AS-56492', 'FPV', 'HY-78726', 'NS00007849', 'C12723', 'D02497', 'EN300-19659831', 'Q1385311', '(3S)-TETRAHYDRO-3-FURYL ((.ALPHA.S)-.ALPHA.-((1R)-1-HYDROXY-2-(N1-ISOBUTYLSULFANILAMIDO)ETHYL)PHENETHYL)CARBAMATE PHOSPHATE (ESTER)', '(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-phenyl-3-(phosphonooxy)butan-2-yl]carbamate', '(S)-TETRAHYDROFURAN-3-YL ((2S,3R)-4-(4-AMINO-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYL-3-(PHOSPHONOOXY)BUTAN-2-YL)CARBAMATE', '{[(2R,3S)-1-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid', '{[(2R,3S)-1-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid', '1257693-05-2', 'CARBAMIC ACID, ((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-1-(PHENYLMETHYL)-2-(PHOSPHONOOXY)PROPYL)-, C-(3S)-TETRAHYDRO-3-FURANYL) ESTER', 'N-[3-[N-(4-aminophenylsulfonyl)-N-isobutylamino]-1(s)-benzyl-2(r)-(phosphonooxyl)propyl]carbamic acid tetrahydrofuran-3(s)-yl ester', 'rel-(3R)-Tetrahydro-3-furanyl N-[(1R,2S)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)-2-(phosphonooxy)propyl]carbamate', 'Fosamprenavir calcium', '226700-81-8', 'Fosamprenavir Calcium Salt', 'Lexiva', 'Telzir', 'Amprenavir phosphate calcium', 'Fosamprenavir (Calcium Salt)', 'Fosamprenavir calcium [USAN]', 'GW433908G', 'GW 433908G', 'UNII-ID1GU2627N', 'GW-433908G', 'ID1GU2627N', 'DTXSID0046777', 'DTXCID8026777', '((3S)Oxolan-3-yloxy)-N-((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-benzyl-2-(phosphonooxy)propyl)carboxamide calcium salt', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)-, C-((3S)-tetrahydro-3-furanyl) ester, calcium salt (1:1)', 'Lexiva (TN)', '(3S)-Tetrahydro-3-furyl ((alphaS)-alpha-((1R)-1-hydroxy-2-(N(sup 1)-isobutylsulfanilamido)ethyl)phenethyl)carbamate, calcium phosphate (ester) (1:1)', 'calcium;[(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] phosphate', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-(phenylmethyl)-2-(phosphonooxy)propyl)-, C-((3S)-tetrahydro-3-furanyl) ester, calcium salt', 'Fosamprenavir calcium (USAN)', 'FOSAMPRENAVIR CALCIUM (MART.)', 'FOSAMPRENAVIR CALCIUM [MART.]', 'Calcium (2R,3S)-1-(4-amino-N-isobutylphenylsulfonamido)-4-phenyl-3-(((((S)-tetrahydrofuran-3-yl)oxy)carbonyl)amino)butan-2-yl phosphate', '(3S)-TETRAHYDRO-3-FURYL ((alphaS)-alpha-((1R)-1-HYDROXY-2-(N1-ISOBUTYLSULFANILAMIDO)ETHYL)PHENETHYL)CARBAMATE, CALCIUM PHOSPHATE (ESTER) (1:1)', '(3S)-Tetrahydro-3-furyl [(alphaS)-alpha-[(1R)-1-hydroxy-2-(N1-isobutylsulfanilamido)ethyl]phenethyl]carbamate, calcium phosphate (ester) (1:1)', 'Telzir (TN)', 'NCGC00168771-01', 'MLS006012033', 'SCHEMBL1649283', 'CHEMBL1200734', 'EX-A6824A', 'AMY6787', 'PMDQGYMGQKTCSX-HQROKSDRSA-L', 'Tox21_112632', 'AKOS015950832', 'FOSAMPRENAVIR CALCIUM [WHO-DD]', 'CS-1411', 'FOSAMPRENAVIR CALCIUM SALT [MI]', 'FOSAMPRENAVIR CALCIUM [EMA EPAR]', 'Fosamprenavir calcium, >=98% (HPLC)', 'AS-82030', 'HY-17431', 'SMR004703563', 'FOSAMPRENAVIR CALCIUM [ORANGE BOOK]', 'CAS-226700-81-8', 'C74170', 'D03835', 'Q27280661', '(3S)-TETRAHYDRO-3-FURYL ((.ALPHA.S)-.ALPHA.-((1R)-1-HYDROXY-2-(N(SUP 1)-ISOBUTYLSULFANILAMIDO)ETHYL)PHENETHYL)CARBAMATE, CALCIUM PHOSPHATE (ESTER) (1:1)', 'Calcium(2R,3S)-1-(4-amino-N-isobutylphenylsulfonamido)-4-phenyl-3-(((((S)-tetrahydrofuran-3-yl)oxy)carbonyl)amino)butan-2-ylphosphate', 'Fosamprenavir', 'Fosamprenavir (Calcium Salt)', '226700-81-8']	585.190987	1.97647	both	mcedrug	pluskal_fda_drugs_5005_B19_id
SHZKQBHERIJWAO-AATRIKPKSA-N	SHZKQBHERIJWAO	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1	ozagrel	['ozagrel', '82571-53-7', 'Ozagrel [INN]', 'OKY-046', '(E)-3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)ACRYLIC ACID', 'Ozagrel free acid', 'KCT-0809', 'Domenan', '(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'CHEMBL11662', '(E)-p-(Imidazol-1-ylmethyl)cinnamic acid', 'L256JB984D', '82571-53-7 (free base)', 'Ozagrel (INN)', 'Ozagrelum [Latin]', 'pulmoza', 'Ozagrelum', '2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)-', 'UNII-L256JB984D', 'MFCD00868231', 'Cataclot (TN)', 'Ozagrel,(S)', 'Ozagrel, OKY-046', 'OZAGREL [MI]', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, (E)-', '3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid', 'OZAGREL [MART.]', 'Prestwick2_000979', 'Prestwick3_000979', 'OZAGREL [WHO-DD]', 'SCHEMBL4210', 'BSPBio_001017', 'BPBio1_001119', 'GTPL9866', 'OKY046', 'DTXSID6048547', 'CHEBI:92359', 'CHEBI:134938', 'SHZKQBHERIJWAO-AATRIKPKSA-N', 'HMS2089O14', 'HMS3649M21', 'HMS3884N21', '3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2E-PROPENOIC ACID', 'BCP12147', 'EX-A5744', 'HY-B0428', 'BDBM50017896', 's2496', 'AKOS015889403', 'AC-2080', 'CCG-266782', 'DB12017', 'NCGC00025195-02', 'AS-71327', 'LS-14195', 'SBI-0207081.P001', 'AB00514722', 'NS00068113', 'SW197369-5', '3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'D08327', '(E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)', 'AB00514722-10', 'AB00514722-12', 'AB00514722-13', 'AB00514722_14', 'AB00514722_15', '(E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'Q-100843', 'Q7116436', 'SR-01000597793-8', '3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'BRD-K19525698-003-01-1', 'BRD-K53061490-003-03-0', '(2E)-3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]ACRYLIC ACID', '(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid', '(E)-3-[P-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2-PROPENOIC ACID', 'Ozagrel sodium', '130952-46-4', '189224-26-8', 'Cataclot', 'Xanbon', 'Sodium ozagrel', 'Ozagrel (sodium)', 'Athrombone', 'Kadenin', 'Ozagrel sodium [JAN]', 'Ozagrel sodium salt [MI]', 'Sodium (E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)acrylate', 'Ozagrel sodium [WHO-DD]', 'KW-01', 'Sodium 3-(4-((1H-imidazol-1-yl)methyl)phenyl)acrylate', '4X5577N3ET', '189224-26-8 (sodium)', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, sodium salt, (2E)-', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, sodium salt, (E)-', '2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, sodium salt (1:1)', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, sodium salt (1:1), (2E)-', 'sodium;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate', 'OKY-046 sodium', 'UNII-4X5577N3ET', 'XanbonS', 'Ozapen (TN)', 'Ozagrel sodium (JP17)', 'sodium 3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoate', 'SCHEMBL3093220', 'Ozagrel sodium [JAN:WHO-DD]', 'HY-B0428A', 'AMY3367', 'DTXSID50172327', 'NCNYJCOBUTXCBR-IPZCTEOASA-M', 'HMS3887A15', 'BCP12393', 'EX-A5745', 'AKOS015895382', 'AKOS015967214', 'AKOS025149474', 'CCG-266963', 'CS-3808', 'AC-15516', 'AS-12150', 'D01684', 'F85114', 'A912378', 'OKY-046 sodium;OKY 046 sodium;OKY046 sodium', 'Q27260625', 'Sodium(E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)acrylate', 'ozagrel', 'Ozagrel (sodium)', '189224-26-8']	228.089878	1.91978	positive	mcedrug	pluskal_fda_drugs_5005_B19_id
UKTIJASCFRNWCB-RMIBSVFLSA-N	UKTIJASCFRNWCB	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O	CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O	Laninamivir octanoate	['Laninamivir octanoate', '203120-46-1', 'Inavir', 'UNII-E026V904RL', 'R-118958', 'E026V904RL', 'CS-8958', 'Laninamivir octanoic acid ester', 'Laninamivir octanoate hydrate', '(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', '(2R,3R,4S)-3-acetamido-4-guanidino-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid', '(4S,5R,6R)-5-Acetamido-4-guanidino-6-[(1R,2R)- 2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-5,6-dihydro-4H-pyran-2-carboxylic Acid', '5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2-enonic acid', 'Laninamivir Octanoate?', 'CHEMBL467058', 'SCHEMBL11024932', 'CHEBI:134741', 'DTXSID001314719', '(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', 'EX-A4621', 'BDBM50483194', 'HY-14818A', 'LANINAMIVIR OCTANOATE, (+)-', 'LANINAMIVIR OCTANOATE [WHO-DD]', 'DB11888', '5-(Acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic Acid 9-Octanoate', 'AC-36539', 'MS-28745', 'CS-0077113', 'LANINAMIVIR OCTANOIC ACID ESTER [MI]', 'NS00071052', 'C21598', 'G14408', 'J-013205', 'Q27276692', '(2R, 3R, 4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R, 2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3, 4-dihydro-2H-pyran-6-carboxylic acid', '5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2-enonic', 'Laninamivir octanoate', 'Laninamivir octanoate', '203120-46-1']	472.253314	-0.2199999999999948	both	mcedrug	pluskal_fda_drugs_5005_B19_id
LSQZJLSUYDQPKJ-NJBDSQKTSA-N	LSQZJLSUYDQPKJ	CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	amoxicillin	['amoxicillin', 'Amoxycillin', '26787-78-0', 'Amoxicillin anhydrous', 'Amoxicilline', 'p-Hydroxyampicillin', 'Amopenixin', 'Amolin', 'Moxal', 'D-Amoxicillin', 'Amoxil', 'Amoxicillinum', 'Amoxicilina', 'Clamoxyl', 'Amoxiden', 'Amoxivet', 'Anemolin', 'Bristamox', 'Delacillin', 'Flemoxin', 'Hiconcil', 'Histocillin', 'Imacillin', 'Unicillin', 'Vetramox', 'Amoclen', 'Aspenil', 'Cemoxin', 'Efpenix', 'Piramox', 'Amoxi', 'Sumox', 'Amoxi-Mast', 'Sawamox PM', 'Metafarma capsules', 'Metifarma capsules', 'Moxatag', 'Ospamox', 'Amopen', 'Amoxicillin (anhydrous)', 'Amoxicaps', 'Robamox', 'alpha-Amino-p-hydroxybenzylpenicillin', 'Amoxicilina [INN-Spanish]', 'Amoxicilline [INN-French]', 'Amoxicillinum [INN-Latin]', 'Apo-Amoxi', 'AMOXICILLIN PEDIATRIC', 'Amoxycillin Trihydrate', 'BRL-2333', 'Amoxicillin [INN]', '6-(p-Hydroxy-alpha-aminophenylacetamido)penicillanic acid', 'BLP 1410', 'AMOXICILLIN CRYSTALLINE', 'amoxycilin', 'D-(-)-alpha-Amino-p-hydroxybenzylpenicillin', 'Topramoxin', 'Amoxyke', 'Atoksilin', 'CHEBI:2676', 'Demoksil', 'Largopen', 'Moksilin', 'Promoxil', 'Remoxil', 'Damoxy', 'HSDB 3204', 'Ro 10-8756', 'EINECS 248-003-8', 'BL-P 1410', 'D-2-Amino-2-(4-hydroxyphenyl)acetamidopenicillanic acid', 'Amoxicillin (INN)', 'NSC 277174', 'NSC-277174', '6-(D-(-)-p-Hydroxy-alpha-aminobenzyl)penicillin', 'AMOX', 'DTXSID3037044', 'UNII-9EM05410Q9', 'Amoxicillinum trihydricum', 'Amoxicillin hydrate', '6-(D-(-)-alpha-Amino-p-hydroxyphenylacetamido)penicillanic acid', '9EM05410Q9', 'Amoxicillin (as trihydrate)', '(-)-6-(2-Amino-2-(P-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo-(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXCID1017044', 'EC 248-003-8', 'Amoksicillin', 'Kentrocyllin', 'Matasedrin', 'Paradroxil', 'Zamocillin', 'Zamocilline', 'Alfamox', 'Amophar', 'Amoxidal', 'Amoxillat', 'Amoxina', 'Amoxine', 'Flemoxine', 'Galenamox', 'Gramidil', 'Himinomax', 'Izoltil', 'Metifarma', 'Pacetocin', 'Pamocil', 'Pasetocin', 'Siganopen', 'Simplamox', 'Sintopen', 'Velamox', 'Amoran', 'Ciblor', 'NSC277174', 'Amoxi-wolff', 'Uro-clamoxyl', 'Amoxi-Diolan', 'AX', 'Amoksicillin forte', 'A-Gram', 'Dura AX', 'co-amoxiclav (amoxicillin + clavulanic acid)', 'Amoxicillin-ratiopharm', 'AMOXICILLIN (MART.)', 'AMOXICILLIN [MART.]', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-(p-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-, D-', '4-Thia-1-azobicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S)))-', 'amoxicillanyl', 'AMOXICILLINTRIHYDRATE', 'Drg-0075', '6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'UNII-804826J2HU', 'CHEBI:51254', 'Amoxicillin (TN)', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', 'SMR000058707', 'Amoxicillin (trihydrate)', 'AMOXICILLIN (USP IMPURITY)', 'Amoxycillin (trihydrate)', 'AMOXICILLIN (USP MONOGRAPH)', 'PREVPAC COMPONENT AMOXICILLIN', 'TALICIA COMPONENT AMOXICILLIN', 'Amoxicillin (Amoxycillin)', 'AUGMENTIN COMPONENT AMOXICILLIN', 'AMOXICILLIN TRIHYDRATE (MART.)', 'AMOXICILLIN COMPONENT OF PREVPAC', 'AMOXICILLIN COMPONENT OF TALICIA', '(2S,5R,6R)-6-(2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'AMOXICILLIN COMPONENT OF AUGMENTIN', '61336-70-7', 'AMOXICILLIN TRIHYDRATE (EP MONOGRAPH)', 'amoxicillina', 'alpha-Amino-p-hydroxybenzylpenicillin trihydrate', 'CLAVULOX COMPONENT AMOXICILLIN TRIHYDRATE', 'Amoxi-Inject', 'AMOXICILLIN TRIHYDRATE COMPONENT OF CLAVULOX', 'Amoxi-Tabs', 'notoginsenoside-fe', '6beta-((2R)-2-amino-2-(4-hydroxyphenyl)acetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCGC00016797-02', 'NCGC00094586-01', '(2S,5R,6R)-6-(((2R)-2-amino-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Prestwick_713', 'CAS-26787-78-0', 'Amoxicillinum (Latin)', 'MFCD00056860', 'AMOXICILLIN [MI]', '(2S,5R,6R)-6-((R)-(-)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCL(3.2.0)HEPTANE-2-CARBOXYLIC ACID TRIHYDRATE', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate(2S-(2alpha,5alpha,6beta(S*)))-', 'Prestwick0_000357', 'Prestwick1_000357', 'Prestwick2_000357', 'Prestwick3_000357', 'Epitope ID:114241', 'Epitope ID:116054', 'SCHEMBL3427', 'CHEMBL1082', 'AMOXICILLIN [WHO-DD]', 'BSPBio_000453', 'MLS000028632', 'MLS002222248', 'SPBio_002374', 'BPBio1_000499', 'CHEBI:53712', 'GTPL10895', 'HY-B0467A', 'J01CA04', 'LSQZJLSUYDQPKJ-NJBDSQKTSA-N', 'HMS1569G15', 'HMS2096G15', 'HMS2231K23', 'HMS3259P17', 'HMS3713G15', 'AMOXICILLIN ANHYDROUS [HSDB]', 'Tox21_111302', 'BDBM50350464', 's3015', 'AKOS025395540', 'Tox21_111302_1', 'CCG-220357', 'DB01060', 'DS-3835', 'NC00670', 'NCGC00179554-01', 'AC-12263', 'Amoxicillin, potency: >=900 mug per mg', 'C06827', 'D07452', 'EN300-118704', 'A877139', 'Q201928', 'SR-01000721886', 'SR-01000721886-2', 'BRD-K55044200-001-03-9', 'BRD-K55044200-001-15-3', 'Z1515385072', '(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-3,3-DIMETHYL-7-OXO-(2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-Azabicyclo(3.2.0)Heptane-2-Carboxylic Acid, 6-((Amino(4-Hydroxyphenyl)Acetyl)Amino)-3,3-Dimethyl-7-Oxo-(2S-(2Alpha,5Alpha,6Beta(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[amino (4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, [2S-[2.alpha.,5.alpha.,6.beta.(S*)]]-', 'Amoxicillin sodium', '34642-77-8', 'Acuotricina', 'Amoxicillin (sodium)', 'Ibiamox', 'sodium amoxicillin', 'Amoxicillin natrium', 'amoxicillin sodium salt', 'Amoxicillin sodium (Amox)', 'Amoxicillin sodium [USAN]', 'Novabritine', 'BRL-2333AB-B', '544Y3D6MYH', 'Riotapen', 'CHEBI:51255', 'Amoxicillin sodium (USAN)', 'sodium;(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium;(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Danoxillin', 'Amitron', 'Penamox', 'Quimiopen', 'Trifamox', 'Alfida', 'Lamoxy', 'Amoxycillin (sodium)', 'Alfoxil Enjektabl', 'Agram IM', 'Riotapen [inj.]', 'Ibiamox [inj.]', 'Moxacin [inj.]', 'Penamox [inj.]', 'Danoxillin [inj.]', 'Lamoxy [inj.]', 'Novabritine [inj.]', 'BRL 23333AB-B', 'UNII-544Y3D6MYH', 'EINECS 252-124-1', 'Amoxycillin (as sodium)', 'SCHEMBL973672', 'CHEMBL2105950', 'Amoxicillin (as the sodium salt)', 'BYHDFCISJXIVBV-YWUHCJSESA-M', 'AMOXICILLIN SODIUM [MART.]', 'AMOXICILLIN SODIUM [WHO-DD]', 'BCP12668', 'HY-B0467', 'sodium (2S,5R,6R)-6-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'AMOXICILLIN SODIUM SALT [MI]', 'MFCD08063910', 's2565', 'AKOS015951334', 'CCG-268488', 'AMOXICILLIN SODIUM [EP MONOGRAPH]', '(2S-(2alpha,5alpha,6beta(S*)))-6-((Amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid monosodium salt', 'Monosodium (-)-(2S,5R,6R)-6-((R)-2-amino(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'D02925', 'F20449', 'Q27122484', 'Na-6-[D-a-Amino-p-hydroxyphenylacetamido]penicillanic acid', '(2S-(2alpha,5alpha.6beta(S*)))-6-((Amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid monosodium salt', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, sodium salt, (2S,5R,6R)- (1:1)', 'Monosodium (-)-(2S,5R,6R)-6-((R)-2-amino-2-(p-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'Sodium (2S-(2alpha,5alpha,6beta(S*)))-6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'sodium 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate', 'sodium(2S,5R,6R)-6-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'amoxicillin', 'Amoxicillin (sodium)', '34642-77-8']	365.104542	-0.4934199999999989	positive	mcedrug	pluskal_fda_drugs_5005_B19_id
MSPRUJDUTKRMLM-UHFFFAOYSA-N	MSPRUJDUTKRMLM	CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21	CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21	Caroverine	['Caroverine', '23465-76-1', 'Caroverin', 'Spasmium', 'Caroverine [INN]', 'Spadon', '1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]quinoxalin-2-one', 'XJ73B0K6KB', 'DTXSID6049010', '1-(2-(diethylamino)ethyl)-3-(4-methoxybenzyl)quinoxalin-2(1H)-one', '1-(2-(Diethylamino)ethyl)-3-(p-methoxybenzyl)-2(1H)-quinoxalinone', 'Caroverine (INN)', 'NCGC00186046-01', 'Caroverina', 'Caroverinum', 'P 201-1', 'Caroverinum [INN-Latin]', 'Caroverina [INN-Spanish]', 'UNII-XJ73B0K6KB', 'Spasmium (TN)', 'CAROVERINE [MI]', 'CAROVERINE [MART.]', 'CAROVERINE [WHO-DD]', 'SCHEMBL25946', 'CHEMBL1729803', 'DTXCID7028936', 'CHEBI:135541', 'Tox21_113512', 'MFCD00865257', 'AKOS040759685', 'DB13835', 'SDCCGSBI-0633818.P001', 'NCGC00186046-02', 'NCGC00186046-03', 'CAS-23465-76-1', 'NS00002702', 'D07098', 'Q5045575', '1-Diethylaminoethyl-3-(p-methoxybenzyl)quinoxalone-2', 'BRD-K70161083-003-01-4', '1-[2-(Diethylamino)ethyl]-3-(p-methoxybenzyl)-2-quinoxalone', '1-[2-(Diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2(1H)-quinoxalinone;1-[2-(Diethylamino)ethyl]-3-(p-methoxybenzyl)-2(1H)-quinoxalinone', 'Caroverine hydrochloride', '55750-05-5', 'CAROVERINEHYDROCHLORIDE', 'Caroverine (hydrochloride)', 'Caroverine HCl', 'OSH993362T', 'MFCD01684929', '1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]quinoxalin-2-one;hydrochloride', '1-[2-(Diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2(1H)-quinoxalinone monohydrochloride', 'Tinnex', 'UNII-OSH993362T', '1-(2-(DIETHYLAMINO)ETHYL)-3-((4-METHOXYPHENYL)METHYL)-2(1H)-QUINOXALINONE MONOHYDROCHLORIDE', 'Caroverine hydrochloride?', '1-Diethylaminoethyl-3-(p-methoxybenzyl)-2-quinoxaone hydrochloride', '1-(2-Diethylamino)ethyl-3-((4-methoxyphenyl)methyl)-2(1H)-quinoxalinone hydrochloride', '2(1H)-Quinoxalinone, 1-(2-diethylamino)ethyl-3-(4-methoxybenzyl)-, hydrochloride', 'MLS004712063', 'DTXSID20971127', 'JRNWTJUIMRLKBV-UHFFFAOYSA-N', 'Tox21_501260', 'AKOS040759684', 'CCG-222564', 'HY-106467B', 'LP01260', 'CAROVERINE HYDROCHLORIDE [WHO-DD]', 'NCGC00261945-01', 'AC-36772', 'MS-26848', 'SMR001456556', 'CS-0109994', 'G13022', 'Caroverine hydrochloride, >=98% (HPLC), solid', 'Q27285818', '1-(2-(Diethylamino)ethyl)-3-(4-methoxybenzyl)quinoxalin-2(1H)-one hydrochloride', 'Caroverine', 'Caroverine (hydrochloride)', '55750-05-5']	365.210327	3.2373400000000023	positive	mcedrug	pluskal_fda_drugs_5005_B20_id
AXTGDCSMTYGJND-UHFFFAOYSA-N	AXTGDCSMTYGJND	CCCCCCCCCCCCN1CCCCCC1=O	CCCCCCCCCCCCN1CCCCCC1=O	Laurocapram	['Laurocapram', '59227-89-3', 'N-Dodecylcaprolactam', '1-dodecylazepan-2-one', 'Azone', 'Tranzone', '1-Dodecylazacycloheptan-2-one', '2H-Azepin-2-one, 1-dodecylhexahydro-', 'N-Lauryl caprolactam', '1-Dodecylhexahydro-2H-azepin-2-one', 'N-0252', '1-n-Dodecylazacycloheptan-2-One', '1F3X9DRV9X', 'N-dodecyl-.epsilon.-caprolactam', 'DTXSID0042086', 'Laurocapramum [Latin]', 'Caswell No. 064A', 'Laurocapramum', 'Laurocapram [USAN:INN]', 'USAF ND-72', '1-dodecyl-2-azepanone', 'EINECS 261-668-9', 'UNII-1F3X9DRV9X', 'BRN 0167211', 'TraZone', 'C18H35NO', 'HSDB 7660', 'Laurocapram,(S)', 'N 0252', 'N-n-dodecylcaprolactam', 'LAUROCAPRAM [MI]', 'LAUROCAPRAM [INN]', 'Laurocapram (USAN/INN)', 'LAUROCAPRAM [HSDB]', 'LAUROCAPRAM [INCI]', 'LAUROCAPRAM [USAN]', '2H-AZEPIN-2-ONE, HEXAHYDRO-N-LAURYL-', 'Laurocapram (water soluble)', 'LAUROCAPRAM [MART.]', 'SCHEMBL23347', 'N-Dodecyl-epsilon-caprolactam', '4-21-00-03206 (Beilstein Handbook Reference)', 'CHEMBL76591', '1-dodecylazacycloheptane-2-one', 'DTXCID8022086', '1-Dodecyl-2-azepanone, AldrichCPR', 'BCP10858', 'Tox21_301757', 'MFCD00190580', 's4841', 'AKOS015843226', 'CCG-267257', 'CS-W010042', 'HY-W009326', 'KS-5054', 'NCGC00255788-01', 'AC-11681', 'CAS-59227-89-3', 'L0317', 'NS00034112', 'D04678', 'A832216', 'SR-01000944876', 'Q-201282', 'SR-01000944876-1', 'Q27252353', 'Azon; Azone; 1-Dodecylazacycloheptan-2-one; N-Dodecylcaprolactam; 1-Dodecylhexahydro-2H-azepin-2-one', 'laurocapram; azon; azone; 1-dodecylazacycloheptan-2-one; n-dodecylcaprolactam; 1-dodecylhexahydro-2h-azepin-2-one', 'Laurocapram', 'Laurocapram', '59227-89-3']	281.271865	5.309900000000005	positive	mcedrug	pluskal_fda_drugs_5005_B20_id
DYLUUSLLRIQKOE-UHFFFAOYSA-N	DYLUUSLLRIQKOE	CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1	CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1	Enasidenib	['Enasidenib', '1446502-11-9', 'AG-221', 'IDHIFA', 'CC-90007 Free Base', 'AG-221 (Enasidenib)', 'Enasidenib [INN]', 'enasidenibum', 'UNII-3T1SS4E7AG', '2-Methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol', '3T1SS4E7AG', 'AG 221', 'AG-221(Enasidenib)', '2-methyl-1-((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2-(trifluoromethyl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)amino)propan-2-ol', 'CHEBI:145374', '2-Propanol, 2-methyl-1-((4-(6-(trifluoromethyl)-2-pyridinyl)-6-((2-(trifluoromethyl)-4-pyridinyl)amino)-1,3,5-triazin-2-yl)amino)-', '2-Propanol, 2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-', '2-Methyl-1-[(4-[6-(Trifluoromethyl)pyridin-2-Yl]-6-{[2-(Trifluoromethyl)pyridin-4-Yl]amino}-1,3,5-Triazin-2-Yl)amino]propan-2-Ol', '2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol', '2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl}amino)propan-2-ol', 'AG221', 'AG-221; Enasidenib', 'Enasidenib; AG-221', 'ENASIDENIB [MI]', 'Enasidenib (USAN/INN)', 'Enasidenib [USAN:INN]', 'ENASIDENIB [USAN]', 'ENASIDENIB [WHO-DD]', 'GTPL8960', 'CHEMBL3989908', 'SCHEMBL15102202', 'EX-A654', 'L01XX59', 'DYLUUSLLRIQKOE-UHFFFAOYSA-N', 'DTXSID801027942', 'HMS3873D03', 'AMY38698', 'BCP16041', 'BDBM50503251', 'MFCD29472245', 'NSC788120', 's8205', 'AKOS026750439', 'CCG-269476', 'CS-5017', 'DB13874', 'NSC-788120', 'SB19193', 'NCGC00479249-03', 'NCGC00479249-05', 'AC-31318', 'AS-75164', 'HY-18690', 'FT-0700204', 'NS00073630', 'D10901', 'A857662', 'EN300-21679954', 'J-690181', 'Q27077182', 'AG-221; AG 221; AG221; CC-90007; CC 90007; CC90007', '1802003-09-3', '69Q', 'Enasidenib mesylate', '1650550-25-6', 'AG-221 mesylate', 'Enasidenib mesilate', 'Enasidenib methanesulfonate', 'Enasidenib (mesylate)', 'UNII-UF6PC17XAV', 'UF6PC17XAV', 'CC-90007', 'Enasidenib mesylate [USAN]', '1650550-25-6 (mesylate)', '2-Propanol, 2-methyl-1-((4-(6-(trifluoromethyl)-2-pyridinyl)-6-((2-(trifluoromethyl)-4-pyridinyl)amino)-1,3,5-triazin-2-yl)amino)-, methanesulfonate (1:1)', 'Enasidenib mesylate (USAN)', '2-Methyl-1-((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2-(trifluoromethyl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)amino)propan-2-ol methanesulfonate', '2-Methyl-1-[4-(6-trifluoromethyl-pyridin-2-yl)-6-(2-trifluoromethyl-pyridin-4-ylamino)-[1,3,5]triazin-2-ylamino]-propan-2-ol mesylate', 'methanesulfonic acid;2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol', 'Idhifa (TN)', 'CHEMBL3989931', 'ENASIDENIB MESYLATE [MI]', 'SCHEMBL16448052', 'WLZ3769', 'ORZHZQZYWXEDDL-UHFFFAOYSA-N', 'DTXSID501027943', 'BCP26166', 'EX-A1972', 'ENASIDENIB MESYLATE [WHO-DD]', 'HY-18690A', 's4929', 'AKOS040745402', 'Enasidenib mesylate; AG-221 mesylate', 'AT36098', 'CS-7541', 'ENASIDENIB MESYLATE [ORANGE BOOK]', 'AC-31319', 'MS-30293', 'D11044', 'Q27291054', '2-Methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]- 6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin- 2-yl)amino]propan-2-ol methanesulfonate', 'Enasidenib', 'Enasidenib (mesylate)', '1650550-25-6']	473.139877	2.6613300000000004	both	mcedrug	pluskal_fda_drugs_5005_B20_id
AQOKCDNYWBIDND-FTOWTWDKSA-N	AQOKCDNYWBIDND	CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1	CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O	Bimatoprost	['Bimatoprost', '155206-00-1', 'Lumigan', 'Latisse', 'AGN 192024', 'Prostamide', 'bimatoprostum', 'AGN-192024', 'UNII-QXS94885MZ', 'DURYSTA', 'QXS94885MZ', 'CHEBI:51230', 'LS-181817', '(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide', 'DTXSID30895042', 'GANFORT COMPONENT BIMATOPROST', '5-Heptenamide, 7-(3,5-dihydroxy-2-(3-hydrdoxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-, (1R-(1alpha(Z),2beta(1E,3S*),3alpha,5alpha))-', 'BIMATOPROST COMPONENT OF GANFORT', '(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide', 'BIMATOPROST (MART.)', 'BIMATOPROST [MART.]', '5-Heptenamide, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-, (5Z)-', '5-Heptenamide, 7-(3,5-dihydroxy-2-(3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-, (1R-1(alpha(Z),2beta(1E,3S*)3alpha,5alpha))-', '(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide', '(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide', '(5z)-7-{(1r,2r,3r,5s)-3,5-Dihydroxy-2-[(1e,3s)-3-Hydroxy-5-Phenylpent-1-Enyl]cyclopentyl}-N-Ethylhept-5-Enamide', '5-Heptenamide, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-N-ethyl-, (5Z)-', 'Lumigan (TN)', '(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)-N-ethylhept-5-enamide', '(5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)-N-ethylhept-5-enamide', '(Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenyl-1-pentenyl]cyclopentyl]-N-ethyl-5-heptenamide', 'Bimatoprost [USAN:INN:BAN:JAN]', 'Bimatoprost in bulk', 'Latisse (TN)', 'BIMATOPROST [MI]', 'BIMATOPROST [INN]', 'BIMATOPROST [JAN]', '(5Z)-BIMATOPROST', 'BIMATOPROST [INCI]', 'BIMATOPROST [USAN]', 'BIMATOPROST [VANDF]', 'SCHEMBL24425', 'BIMATOPROST [WHO-DD]', 'MLS006010039', 'US9271961, Bimatoprost', 'Bimatoprost (JAN/USAN/INN)', 'BIMATOPROST [EMA EPAR]', 'GTPL1958', 'CHEMBL1200963', 'BIMATOPROST [ORANGE BOOK]', 'S01EE03', 'AQOKCDNYWBIDND-FTOWTWDKSA-N', 'BDBM220120', 'DTXCID401324598', 'EX-A1769', 'HY-B0191', 'MFCD03411999', 'AKOS015995566', 'AM84507', 'DB00905', 'FD10460', 'NCGC00181745-01', 'NCGC00181745-03', 'AS-35082', 'SMR000058996', '1ST159263', 'B6165', 'NS00007742', 'D02724', 'EN300-21680860', 'SR-01000942224', 'Q2393348', 'SR-01000942224-1', '17-PHENYL TRINOR PROSTAGLANDIN F2ALPHA ETHYL AMIDE', '17-Phenyl-tri-norprostaglandin F2alpha-ethyl amide, >=95%, solid', '15M', '5-Heptenamide, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-,(5Z)-', '5-HEPTENAMIDE, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-5-PHENYL-1-PENTENYL)CYCLOPENTYL)-N-ETHYL-, (1R-1(.ALPHA.(Z),2.BETA.(1E,3S*)3.ALPHA.,5.ALPHA.))-', 'Bimatoprost', 'Bimatoprost', '155206-00-1']	415.272259	3.0921900000000018	both	mcedrug	pluskal_fda_drugs_5005_B20_id
UCHDWCPVSPXUMX-TZIWLTJVSA-N	UCHDWCPVSPXUMX	CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	montelukast	['montelukast', '158966-92-8', 'Singulair', 'Brondilat', 'Aerokast', '142522-28-9', 'UNII-MHM278SD3E', 'MHM278SD3E', 'Montelukast (INN)', '(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid', '2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid', 'CHEBI:50730', 'HSDB 7582', 'CHEMBL787', '(R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetic acid', 'Cyclopropaneacetic acid,1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-', 'DTXSID9023334', 'Cyclopropaneacetic acid, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-', 'MONTELUKAST [INN]', 'Montelukast [INN:BAN]', 'cis-Montelukast', 'Brondilat (TN)', '1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid', '2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid', 'Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-', 'MK0476 (free acid)', 'SR-01000763441', 'Montelukastum', '(1-((((1R)-1-(3-((E)-2-(7-chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid', '{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid', 'Montelukast racemate', 'Montelukast- Bio-X', '1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid', 'MONTELUKAST [MI]', '1124196-02-6', 'MONTELUKAST [HSDB]', 'MONTELUKAST [VANDF]', 'SCHEMBL4486', 'SCHEMBL4487', 'MONTELUKAST [WHO-DD]', 'BIDD:GT0394', 'DTXCID403334', 'GTPL3340', 'CHEBI:94710', 'R03DC03', 'UCHDWCPVSPXUMX-TZIWLTJVSA-N', 'HMS2089D07', 'HMS3715N13', 'HMS3886L03', 'BDBM50052024', 'HY-13315A', 'MFCD05662278', 'AKOS025310659', 'CCG-221186', 'DB00471', 'NCGC00188977-01', '{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid', '2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid', 'BM164608', 'BS-49158', 'Cyclopropaneacetic acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, (R-(E))-', 'CS-0002595', 'NS00001064', 'S5783', 'C07482', 'D08229', 'AB01275454-01', 'EN300-1644598', 'EN300-20599903', 'Q417767', 'SR-01000763441-3', 'SR-01000763441-5', 'BRD-K99673372-001-01-9', '(1-((((1R)-1-(3-((E)-2-(7-CHLOROQUINOLIN-2-YL)VINYL)PHENYL)-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPYL)ACETIC ACID', '(R)-2-(1-(((1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetic acid', '(R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)aceticacid', '2-[1-({[(1R)-1-{3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid', '2-[1-({[(1R)-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid', 'cyclopropaneacetic acid, 1-((((1R)-1-(3-((E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-', 'r-(e)-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid', 'MONTELUKAST SODIUM', '151767-02-1', 'Montelukast sodium salt', 'Montair', 'Kokast', 'Montelukast sodium [USAN]', 'Montelukast (sodium)', 'MK-476', 'Singular', 'MK-0476', 'Montelukast (as sodium)', 'Montelukast monosodium salt', 'UNII-U1O3J18SFL', 'U1O3J18SFL', 'MK 476', 'MK 0476', 'CHEBI:6993', 'MONTELUKAST Na', 'DTXSID8046450', 'NSC-759107', 'sodium (R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate', 'DTXCID6026450', '151767-02-1 (sodium)', 'NSC 759107', 'Cyclopropaneacetic acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, sodium salt, (R-(E))-', 'MONTELUKAST SODIUM (MART.)', 'MONTELUKAST SODIUM [MART.]', 'MONTELUKAST SODIUM (USP-RS)', 'MONTELUKAST SODIUM [USP-RS]', 'MLS001304727', 'MONTELUKAST SODIUM (EP MONOGRAPH)', 'MONTELUKAST SODIUM [EP MONOGRAPH]', 'MONTELUKAST SODIUM (USP MONOGRAPH)', 'MONTELUKAST SODIUM [USP MONOGRAPH]', 'sodium (R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetate', 'CAS-151767-02-1', 'Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1)', 'SMR000469188', 'Kipres', 'Lukasm', 'MFCD00931431', 'Singulair (TN)', 'CPD000469188', 'sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate', 'NCGC00164568-01', 'Montelukast sodium- Bio-X', 'SCHEMBL9414', 'SCHEMBL9415', 'MLS001424198', 'Sodium 1-((((R)-m-((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate', 'CHEMBL1200681', 'MONTELUKAST SODIUM [JAN]', 'Montelukast sodium (JP17/USP)', 'HMS2051F18', 'HMS2235H19', 'HMS3885D11', 'MONTELUKAST SODIUM [VANDF]', 'MONTELUKAST SODIUM [WHO-DD]', 'Tox21_112197', 'MK0476', 's4211', 'AKOS015833416', 'AKOS015994699', 'AKOS032949734', 'Tox21_112197_1', 'AM62787', 'BCP9000959', 'CCG-101049', 'CS-0548', 'KS-1087', 'NC00299', 'MONTELUKAST MONOSODIUM SALT [MI]', 'MONTELUKAST SODIUM [ORANGE BOOK]', 'NCGC00164568-04', 'BM164606', 'Cyclopropaneacetic acid, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, monosodium salt', 'HY-13315', 'M2340', 'NS00076434', 'SW197679-2', '2-[1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetate; sodium', 'D00529', 'EN300-123055', 'EN300-1608156', 'J-008841', 'J-522711', 'L-706631', 'Q27107384', 'Z2568666690', '1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium salt', '1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid sodium salt', 'sodium {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate', 'Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate', 'SODIUM 1-((((R)-M-((E)-2-(7-CHLORO-2-QUINOLYL)VINYL)-.ALPHA.-(O-(1-HYDROXY-1-METHYLETHYL)PHENETHYL)BENZYL)THIO)METHYL)CYCLOPROPANEACETATE', 'sodium 1-[[[(1R)-1-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetate', 'sodium 2-(1-((((R)-1-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetate', 'sodium 2-[1-({[(1R)-1-{3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate', 'sodium 2-[1-({[(1R)-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate', 'sodium(R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate', 'montelukast', 'Montelukast (sodium)', '151767-02-1']	585.210443	8.246030000000006	both	mcedrug	pluskal_fda_drugs_5005_B20_id
TZXKOCQBRNJULO-UHFFFAOYSA-N	TZXKOCQBRNJULO	Cc1c(O)c(=O)ccn1C	Cc1c(O)c(=O)ccn1C	deferiprone	['deferiprone', '30652-11-0', '3-Hydroxy-1,2-dimethyl-4(1H)-pyridone', 'Ferriprox', '3-hydroxy-1,2-dimethylpyridin-4(1H)-one', 'CP20', '1,2-dimethyl-3-hydroxy-4-pyridone', '1,2-Dimethyl-3-hydroxypyrid-4-one', '4(1H)-Pyridinone, 3-hydroxy-1,2-dimethyl-', 'APO-66', 'Deferipron', '3-hydroxy-1,2-dimethylpyridin-4-one', 'APO-066', 'DN-180-01-AF', '1,2-Dimethyl-3-hydroxypyridine-4-one', 'CP20 (Chelating agent)', 'Deferiprona', 'PL-1', 'CHEBI:68554', 'CP-20', 'DN-18001AF', 'UNII-2BTY8KH53L', '1,2-Dimethyl-3-hydroxy-4(1H)-pyridinone', 'L1', '2BTY8KH53L', 'MFCD00134497', 'Deferiprone (INN)', 'NSC-758880', 'BRN 1447108', 'CCRIS 8318', 'DTXSID6040666', '4(1H)-Pyridinone, 1,2-dimethyl-3-hydroxy-', 'PL1', '1,2-dimethyl-3-hydroxy-4-pyridinone', '3-Hydroxy-1,2-dimethyl-4-pyridinone', 'MLS000069481', 'HK-1', '4(1H)-Pyridone, 3-hydroxy-1,2-dimethyl-', 'DTXCID4020666', 'HSDB 8335', 'NSC 758880', 'L-1', 'SMR000059136', 'DEFERIPRONE [INN]', 'DEFERIPRONE (MART.)', 'DEFERIPRONE [MART.]', 'DEFERIPRONE (EP MONOGRAPH)', 'DEFERIPRONE [EP MONOGRAPH]', 'Ferriprox (TN)', 'DMOHPO', 'HDMPP', 'Deferidone', 'Deferipronum', 'Deferum', 'Deferiprone [USAN:INN:BAN]', '1,2 Dimethyl 3 hydroxypyrid 4 one', '1,2-dimethyl-3-hydroxypyridin-4-one', '1,2 Dimethyl 3 hydroxy 4 pyridinone', '1,2 Dimethyl 3 hydroxypyridin 4 one', '3 Hydroxy 1,2 dimethyl 4 pyridinone', 'Opera_ID_366', '3-hydroxy-1,2-dimethyl-4(1H)-pyridinone', 'DEFERIPRONE [MI]', 'Deferiprone (USAN/INN)', 'DEFERIPRONE [USAN]', 'DEFERIPRONE [VANDF]', 'SCHEMBL94474', 'DEFERIPRONE [WHO-DD]', 'MLS000758227', 'MLS001424029', 'MLS006011689', 'CHEMBL70927', 'DEFERIPRONE [EMA EPAR]', 'CRMD-001', 'GTPL7456', 'TZXKOCQBRNJULO-UHFFFAOYSA-', 'DEFERIPRONE [ORANGE BOOK]', 'EX-A972', 'V03AC02', 'CP020', 'HMS2051C05', 'HMS2232E24', 'HMS3264P17', 'HMS3393C05', 'HMS3873L13', 'Pharmakon1600-01504512', 'BCP09606', 'HY-B0568', '3-hydroxy-1,2-dimethylpyrid-4-one', 'Tox21_112429', 'BDBM50525976', 'CGP-37391', 'NSC758880', 's4067', '1,2-dimetyl-3-hydroxy-4-pyridinone', 'AKOS015902286', 'CCG-100760', 'CS-5240', 'DB08826', 'DS-5493', 'NC00010', '3-hydroxy-1,2-dimethyl-4- pyridinone', '3-hydroxy-1,2-dimethyl-pyridin-4-one', 'NCGC00090548-01', 'NCGC00090548-02', 'NCGC00090548-04', 'NCGC00090548-05', 'AC-33026', 'BP-12415', 'SY052576', 'SBI-0207041.P001', 'CAS-30652-11-0', 'H0944', 'NS00005705', 'D07416', '3-Hydroxy-1,2-dimethyl-4(1H)-pyridone, 98%', 'AB00572605_11', 'AB00572605_12', 'EN300-1718313', '3-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one', 'A820470', 'Q749664', 'SR-01000721891', 'Deferiprone 1,2-DIMETHYL-3-HYDROXY-4-PYRIDONE', 'SR-01000721891-4', 'Z1255390865', 'InChI=1/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3', 'deferiprone', 'Deferiprone', '30652-11-0']	139.063329	0.78209	positive	mcedrug	pluskal_fda_drugs_5005_B20_id
SHZKQBHERIJWAO-AATRIKPKSA-N	SHZKQBHERIJWAO	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1	ozagrel	['ozagrel', '82571-53-7', 'Ozagrel [INN]', 'OKY-046', '(E)-3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)ACRYLIC ACID', 'Ozagrel free acid', 'KCT-0809', 'Domenan', '(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'CHEMBL11662', '(E)-p-(Imidazol-1-ylmethyl)cinnamic acid', 'L256JB984D', '82571-53-7 (free base)', 'Ozagrel (INN)', 'Ozagrelum [Latin]', 'pulmoza', 'Ozagrelum', '2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)-', 'UNII-L256JB984D', 'MFCD00868231', 'Cataclot (TN)', 'Ozagrel,(S)', 'Ozagrel, OKY-046', 'OZAGREL [MI]', '2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, (E)-', '3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid', 'OZAGREL [MART.]', 'Prestwick2_000979', 'Prestwick3_000979', 'OZAGREL [WHO-DD]', 'SCHEMBL4210', 'BSPBio_001017', 'BPBio1_001119', 'GTPL9866', 'OKY046', 'DTXSID6048547', 'CHEBI:92359', 'CHEBI:134938', 'SHZKQBHERIJWAO-AATRIKPKSA-N', 'HMS2089O14', 'HMS3649M21', 'HMS3884N21', '3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2E-PROPENOIC ACID', 'BCP12147', 'EX-A5744', 'HY-B0428', 'BDBM50017896', 's2496', 'AKOS015889403', 'AC-2080', 'CCG-266782', 'DB12017', 'NCGC00025195-02', 'AS-71327', 'LS-14195', 'SBI-0207081.P001', 'AB00514722', 'NS00068113', 'SW197369-5', '3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'D08327', '(E)-3-(4-((1H-imidazol-1-yl)methyl)phenyl)', 'AB00514722-10', 'AB00514722-12', 'AB00514722-13', 'AB00514722_14', 'AB00514722_15', '(E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid', 'Q-100843', 'Q7116436', 'SR-01000597793-8', '3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid', 'BRD-K19525698-003-01-1', 'BRD-K53061490-003-03-0', '(2E)-3-[4-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]ACRYLIC ACID', '(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid', '(E)-3-[P-(1H-IMIDAZOL-1-YLMETHYL)PHENYL]-2-PROPENOIC ACID', 'Ozagrel (hydrochloride)', '78712-43-3', 'ozagrel', 'Ozagrel (hydrochloride)', '78712-43-3']	228.089878	1.91978	positive	mcedrug	pluskal_fda_drugs_5005_B20_id
NCNRHFGMJRPRSK-MDZDMXLPSA-N	NCNRHFGMJRPRSK	O=C(C=Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1)NO	O=C(/C=C/c1cc(S(=O)(=O)Nc2ccccc2)ccc1)NO	Belinostat	['Belinostat', '414864-00-9', 'PXD101', '866323-14-0', 'Belinostat (PXD101)', 'Beleodaq', 'PXD-101', '(E)-N-hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamide', 'E-Belinostat', 'NSC726630', 'PX-105684', 'N-HYDROXY-3-(3-PHENYLSULFAMOYLPHENYL)ACRYLAMIDE', 'UNII-F4H96P17NZ', 'F4H96P17NZ', 'CHEBI:61076', 'PXD 101', '(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide', 'NSC-726630', 'N-Hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamide', 'DTXSID60194378', 'N-HYDROXY-3-[3-[(PHENYLAMINO)SULFONYL]PHENYL]-2-PROPENAMIDE', '2-Propenamide, N-hydroxy-3-[3-[(phenylamino)sulfonyl]phenyl]-, (2E)-', 'N-hydroxy-3-(3-(phenylsulfamoyl)phenyl)prop-2-enamide', '(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]acrylamide', '2-Propenamide, N-hydroxy-3-(3-((phenylamino)sulfonyl)phenyl)-, (2E)-', '2-Propenamide, N-hydroxy-3-(3-((phenylamino)sulfonyl)phenyl)-', '(E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide', '(E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide.', '(2E)-N-HYDROXY-3-(3-(PHENYLSULFAMOYL)PHENYL)PROP-2-ENAMIDE', 'N-HYDROXY-3-(3-((PHENYLAMINO)SULFONYL)PHENYL)-2-PROPENAMIDE', 'Belinostat [USAN]', 'PX105684', 'Belinostat [USAN:INN]', '(2E)-N-hydroxy-3-(3-(phenylsulfamoyl)phenyl)acrylamide', 'N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide', 'belinostatum', 'PXD101;PX105684', 'Beleodaq (TN)', 'BELINOSTAT [MI]', 'BELINOSTAT [INN]', 'Belinostat (USAN/INN)', 'Belinostat (PXD101)?', 'BELINOSTAT [VANDF]', 'N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]-2-propenamide', 'BELINOSTAT [WHO-DD]', 'N-Hydroxy-3-(3-phenylsulphamoylphenyl)acrylamide', 'MLS006011091', 'CHEMBL408513', 'GTPL7496', 'BELINOSTAT [ORANGE BOOK]', 'BDBM25150', 'CHEBI:94531', 'AMY1792', 'DTXCID70116869', 'EX-A180', 'L01XX49', 'NCNRHFGMJRPRSK-MDZDMXLPSA-N', '(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enehydroxamic acid', 'BCPP000351', 'BCP01741', 'Belinostat,PXD101, PX105684', 'MFCD08064035', 'NSC758774', 's1085', 'AKOS025401741', 'BCP9000386', 'CCG-208758', 'DB05015', 'NSC-758774', 'NCGC00263155-02', 'NCGC00263155-05', 'AC-25046', 'AC-35365', 'AS-17068', 'SMR004702879', 'B5888', 'NS00069313', 'SW219445-1', 'A25012', 'D08870', 'EN300-7361191', 'J-523584', 'Q4882925', 'BRD-K17743125-001-01-9', '(E)-N-Hydroxy-3-(3-phenylsulfamoyl-phenyl)-acrylamide', '5OG', 'Belinostat', 'Belinostat', '866323-14-0']	318.067428	1.46267	negative	mcedrug	pluskal_fda_drugs_5005_B20_id
ZDIGNSYAACHWNL-UHFFFAOYSA-N	ZDIGNSYAACHWNL	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1	BROMPHENIRAMINE	['BROMPHENIRAMINE', '86-22-6', 'Parabromdylamine', 'Brompheniraminum', 'Bromfeniramina', 'Ilvin', 'Bromfed', 'Parabromodylamine', 'Brotane', '1-(p-Bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane', '3-(p-Bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine', '3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine', '2-(p-Bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine', '3-(4-Bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine', 'Antihistamine compound', 'Brompheniramine (INN)', '2-Pyridinepropanamine, .gamma.-(4-bromophenyl)-N,N-dimethyl-', '3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine', 'CHEMBL811', 'CHEBI:3183', 'H57G17P2FN', 'Lodrane', 'Dimetane-ten', 'Dimetapp Allergy', 'Bromfenex', 'Bromopheniramine', 'BROMPHENIRAMINE [INN]', 'Brompheniramine [INN:BAN]', 'Bromfeniramina [INN-Spanish]', 'Brompheniraminum [INN-Latin]', '[3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine', '[3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine', 'Brotane (TN)', 'HSDB 3017', 'EINECS 201-657-8', 'UNII-H57G17P2FN', 'gamma-(4-Bromophenyl)-N,N-dimethyl-2-pyridinepropanamine', '(+/-)-Brompheniramine;Bromphen; Brompheniramine; Parabromdylamine; Parabromodylamine', 'Allent (Salt/Mix)', 'Drauxin (Salt/Mix)', 'Dimetane (Salt/Mix)', 'Spectrum_001682', '2-Pyridinepropanamine, gamma-(4-bromophenyl)-N,N-dimethyl-', 'Pyridine, 2-(p-bromo-alpha-(2-(dimethylamino)ethyl)benzyl)-', 'SpecPlus_000750', 'Prestwick0_000475', 'Prestwick1_000475', 'Prestwick2_000475', 'Prestwick3_000475', 'Spectrum2_001610', 'Spectrum3_000981', 'Spectrum4_001107', 'Spectrum5_001537', 'SCHEMBL4814', 'BROMPHENIRAMINE [MI]', 'Lopac0_000201', 'Oprea1_690847', 'BSPBio_000610', 'BSPBio_002641', 'KBioGR_001554', 'KBioSS_002162', 'BROMPHENIRAMINE [HSDB]', 'DivK1c_006846', 'Dexbrompheniramine maleate salt', 'SPBio_001619', 'SPBio_002549', '(+)-Brompheniramine; (+)-Parabromdylamine; (S)-Brompheniramine', 'BROMPHENIRAMINE [VANDF]', '[3-(4-Bromophenyl)-3-(2-pyridyl)propyl]dimethylamine', 'BPBio1_000672', 'GTPL7133', 'BROMPHENIRAMINE [WHO-DD]', 'DTXSID5022691', 'Dexbrompheniramine Brompheniramine', 'HY-B0480A', 'KBio1_001790', 'KBio2_002162', 'KBio2_004730', 'KBio2_007298', 'KBio3_001861', 'ZDIGNSYAACHWNL-UHFFFAOYSA-N', '3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine', 'HMS3604F03', 'BDBM50017666', 'PDSP1_000146', 'PDSP2_000145', 'AKOS005711313', 'CCG-204296', 'DB00835', 'SDCCGSBI-0050189.P004', 'NCGC00015146-04', 'NCGC00015146-05', 'NCGC00015146-07', 'NCGC00015146-08', 'NCGC00015146-17', 'NCGC00015146-21', 'NCGC00089782-02', 'AC-15955', 'SBI-0050189.P003', 'AB00053703', 'CS-0013144', 'FT-0603299', 'FT-0772799', 'NS00007169', 'C06857', 'D07543', 'AB00053703_19', 'AB00053703_20', 'EN300-18563906', 'L001031', 'Q2606497', 'BRD-A68723818-050-05-1', 'BRD-A68723818-050-18-4', '2-[p-Bromo-.alpha.-[2-(dimethylamino)ethyl]benzyl]pyridine', 'Pyridine, 2-[p-bromo-.alpha.-[2-(dimethylamino)ethyl]benzyl]-', '()-Brompheniramine;Bromphen; Brompheniramine; Parabromdylamine; Parabromodylamine', '(6R,7R)-7-Amino-8-oxo-3-(1-propenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '156428-33-0', 'Brompheniramine (maleate)', '980-71-2', 'BROMPHENIRAMINE', 'Brompheniramine (maleate)', '980-71-2']	318.073161	3.8182800000000015	positive	mcedrug	pluskal_fda_drugs_5005_B21_id
WVPSKSLAZQPAKQ-SOSAQKQKSA-N	WVPSKSLAZQPAKQ	NC1C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5c(F)cc(F)cc5)c4n3)CC12	NC1[C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5c(F)cc(F)cc5)c4n3)C[C@@H]12	Trovafloxacin	['Trovafloxacin', '147059-72-1', 'Trovafloxacin [INN]', 'TVFX', 'CP-99219', 'Trovafloxacin (INN)', 'CHEBI:9763', '7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '9F388J00UK', '7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid', '1,8-Naphthyridine-3-carboxylic acid, 7-[(1alpha,5alpha,6alpha)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-', 'Trovan (oral)', '7-[(1R,5S,6s)-6-Amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid', 'Fluorinated quinolone', 'CP-99,219', 'trovafloxacine', 'trovafloxacino', 'trovafloxacinum', 'UNII-9F388J00UK', '7-((1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'TR6', 'CP99219', 'TROVAFLOXACIN [MI]', 'CHEMBL428', 'SCHEMBL34465', 'SCHEMBL34466', 'TROVAFLOXACIN [VANDF]', 'TROVAFLOXACIN [WHO-DD]', 'SCHEMBL9177464', 'DTXSID0041145', 'TROVAFLOXACIN [EMA EPAR]', 'EX-A897', 'WVPSKSLAZQPAKQ-CDMJZVDBSA-N', 'GLXC-25514', 'BCP12644', 'HY-A0170', 'MFCD00871697', 'AKOS000277872', 'AKOS015909896', 'DB00685', '(1alpha,5alpha,6alpha)-7-(6-Amino-3-azabicyclo[3.1.0]hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-((1R,5S)-6-Amino-3-aza-bicyclo[3.1.0]hex-3-yl)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', 'AC-36823', 'CS-0017509', 'NS00002841', 'C07664', 'D08654', 'EN300-7413614', 'A935288', 'Q544393', 'Z2587996506', '1,8-Naphthyridine-3-carboxylic acid, 7-(1.alpha.,5.alpha.,6.alpha.)-6-amino-3-azabicyclo3.1.0hex-3-yl-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7-(6-AMINO-3-AZABICYCLO(3.1.0)HEX-3-YL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-(1.ALPHA.,5.ALPHA.,6.ALPHA.)-', '1,8-Naphthyridine-3-carboxylic acid, 7-(6-amino-3-azabicyclo[3.1.0]hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, (1alpha,5alpha,6alpha)-', '7-((1R,5S,6S)-6-AMINO-3-AZABICYCLO(3.1.0)HEX-3-YL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID', '7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-[(1R,5S,6R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'rel-7-((1R,5S,6s)-6-Amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'Trovafloxacin mesylate', '147059-75-4', 'Trovan', 'Trovafloxacin methanesulfonate', 'Trovafloxacin (mesylate)', 'Trovafloxacin mesilate', 'Trovafloxacin monomethanesulfonate', 'CP-99219-27', 'Trovafloxacin mesylate [USAN]', '0P1LKO80WN', 'CP 99219', 'DTXSID0045701', 'CHEBI:77568', 'CP-99,219-27', '1,8-Naphthyridine-3-carboxylic acid, 7-[(1alpha,5alpha,6alpha)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, methanesulfonate (1:1)', 'Trovafloxacin mesylate (USAN)', 'DTXCID8025701', '7-((1R,5S,6s)-6-Amino-3-azabicyclo(3.1.0)hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid, monomethanesulfonate', 'rel-7-((1R,5S,6s)-6-Amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid compound with methanesulfonic acid (1:1)', 'CAS-147059-75-4', 'UNII-0P1LKO80WN', 'Turvel', '7-[(1R,5S,6S)-6-Amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid, monomethanesulfonate', 'Trovafloxacin sulfate', 'Trovan (TN)', 'CP 99219 mesylate', 'trovafloxacin monomesylate', 'NCGC00064532-02', 'CP 99219-27', 'SCHEMBL40874', 'SCHEMBL40875', 'EX-A897A', 'CHEMBL1200779', 'DYNZICQDCVYXFW-AHZSKCOESA-N', 'DYNZICQDCVYXFW-GIPYJWDTSA-N', 'HMS3260E16', 'Tox21_110980', 'Tox21_500107', 'MFCD00913361', 'TROVAFLOXACIN MESYLATE [VANDF]', 'AKOS000280396', 'AKOS015914051', 'Tox21_110980_1', 'TROVAFLOXACIN MESILATE [MART.]', 'CCG-221411', 'TROVAFLOXACIN MESILATE [WHO-DD]', 'Trovafloxacin mesylate, >98% (HPLC)', 'NCGC00260792-01', 'NCGC00263538-01', '1,8-Naphthyridine-3-carboxylic acid, 7-(6-amino-3-azabicyclo(3.1.0)hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-(1alpha,5alpha,6alpha)-, monomethanesulfonate', 'MS-29511', 'TROVAFLOXACIN METHANESULFONATE [MI]', 'HY-103399', 'TROVAFLOXACIN MESYLATE [ORANGE BOOK]', 'CS-0027824', 'D02123', 'E98675', 'J-008308', 'J-690188', 'Q27147183', '(1alpha,5alpha,6alpha)-7-(6-Amino-3-azabicyclo[3.1.0]hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid methanesulfonate', '(1R,5S,6s)-3-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-aminium methanesulfonate', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7-((1.ALPHA.,5.ALPHA.,6.ALPHA.)-6-AMINO-3-AZABICYCLO(3.1.0)HEX-3-YL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-, METHANESULFONATE (1:1)', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7-(6-AMINO-3-AZABICYCLO(3.1.0)HEX-3-YL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-(1.ALPHA.,5.ALPHA.,6.ALPHA.)- MONOMETHANESULFONATE', '7-((1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid compound with methanesulfonic acid (1:1)', '7-[(1?,5?,6?)-6-Amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid mesylate', '7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate', 'Trovafloxacin', 'Trovafloxacin (mesylate)', '147059-75-4']	416.109625	1.74064	both	mcedrug	pluskal_fda_drugs_5005_B21_id
BLXXJMDCKKHMKV-UHFFFAOYSA-N	BLXXJMDCKKHMKV	COc1cc2c(cc1)cc(CCC(C)=O)cc2	COc1cc2c(cc1)cc(CCC(C)=O)cc2	nabumetone	['nabumetone', '42924-53-8', 'Relafen', '4-(6-methoxynaphthalen-2-yl)butan-2-one', 'Arthaxan', 'Nabumetona', 'Relifen', 'Relifex', '4-(6-Methoxy-2-naphthyl)-2-butanone', 'Consolan', 'Balmox', 'Listran', 'nabumeton', 'Dolsinal', 'Flambate', 'Unimetone', 'Prodac', 'Nabumetonum', 'Nabumetonum [INN-Latin]', 'BRL-14777', 'Nabuser', '4-(6-Methoxy-2-naphthalenyl)-2-butanone', '4-(2-Methoxynaphthalen-6-yl)butan-2-one', 'BRL 14777', '2-Butanone, 4-(6-methoxy-2-naphthalenyl)-', 'UNII-LW0TIW155Z', 'BRL14777', 'LW0TIW155Z', 'NSC-758623', 'BRN 2103472', 'CCRIS 8108', 'CHEBI:7443', 'MLS000069541', 'DTXSID4045472', 'Mebutan', 'Relif', 'SMR000058835', 'DTXCID2025472', 'MFCD00079518', 'NSC 758623', 'Nabumetone [USAN:USP:INN:BAN:JAN]', 'NCGC00016853-01', 'CAS-42924-53-8', 'Nabumetonum (INN-Latin)', 'NABUMETONE (MART.)', 'NABUMETONE [MART.]', 'NABUMETONE (USP-RS)', 'NABUMETONE [USP-RS]', 'NABUMETONE (EP MONOGRAPH)', 'NABUMETONE (USP IMPURITY)', 'NABUMETONE [EP MONOGRAPH]', 'NABUMETONE [USP IMPURITY]', 'NABUMETONE (USP MONOGRAPH)', 'NABUMETONE [USP MONOGRAPH]', 'Nabumetone (USAN:USP:INN:BAN:JAN)', 'SR-01000759138', 'Nabumentone', 'Nabumatone Form II', 'Relafen (TN)', 'Nabumetone 500 mg', 'Nabumetone 750 mg', 'RELAFEN DS', 'Nabumetone 1000 mg', 'Spectrum_001486', 'NABUMETONE [MI]', 'Opera_ID_765', 'NABUMETONE [INN]', 'NABUMETONE [JAN]', 'Prestwick0_000909', 'Prestwick1_000909', 'Prestwick2_000909', 'Prestwick3_000909', 'Spectrum2_001969', 'Spectrum4_000174', 'Spectrum5_001286', 'NABUMETONE [USAN]', 'NABUMETONE [VANDF]', 'cid_4409', 'SCHEMBL2256', 'CHEMBL1070', 'NABUMETONE [WHO-DD]', 'BSPBio_000758', 'KBioGR_000687', 'KBioSS_001966', 'MLS001076325', 'BIDD:GT0104', 'DivK1c_000850', 'SPECTRUM1503650', 'SPBio_002097', 'SPBio_002957', 'Nabumetone, analytical standard', 'BPBio1_000834', 'GTPL7245', 'Nabumetone (JP17/USP/INN)', 'NABUMETONE [ORANGE BOOK]', 'BDBM40128', 'HMS502K12', 'KBio1_000850', 'KBio2_001966', 'KBio2_004534', 'KBio2_007102', 'M01AX01', 'NINDS_000850', 'HMS1570F20', 'HMS1922G10', 'HMS2090D13', 'HMS2093I05', 'HMS2097F20', 'HMS2230H12', 'HMS3259I16', 'HMS3652M04', 'HMS3714F20', 'HMS3885A22', 'Pharmakon1600-01503650', 'BCP12152', 'HY-B0559', 'Tox21_110647', 'CCG-39507', 'NSC758623', 's4051', 'AKOS009529199', 'Tox21_110647_1', '4-(6-methoxy-2-naphthyl)butan-2-one', 'DB00461', 'KS-1371', 'NC00579', 'IDI1_000850', 'NCGC00016853-02', 'NCGC00016853-03', 'NCGC00016853-06', 'NCGC00016853-13', 'NCGC00095063-01', 'NCGC00095063-02', 'AC-19025', 'BN166181', 'SBI-0051869.P002', 'AB00052392', 'AM20040460', 'FT-0629765', 'FT-0672583', 'NS00003590', 'SW197312-3', 'D00425', 'L10109', 'AB00052392-13', 'AB00052392_14', 'AB00052392_15', 'EN300-1853581', 'A826072', 'Q425207', 'SR-01000759138-2', 'SR-01000759138-3', 'BRD-K65146499-001-04-8', 'BRD-K65146499-001-14-7', 'Nabumetone, British Pharmacopoeia (BP) Reference Standard', 'Nabumetone, European Pharmacopoeia (EP) Reference Standard', 'Nabumetone, United States Pharmacopeia (USP) Reference Standard', 'nabumetone', 'Nabumetone', '42924-53-8']	228.11503	2.4244600000000007	missing	mcedrug	pluskal_fda_drugs_5005_B21_id
JZFPYUNJRRFVQU-UHFFFAOYSA-N	JZFPYUNJRRFVQU	O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1	O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1	niflumic acid	"['niflumic acid', '4394-00-7', 'Landruma', 'Nifluril', 'Forenol', 'Nifluminic acid', '2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid', 'Niflugel', 'Acido niflumico', 'Acide niflumique', 'UP 83', 'Acide niflumique [INN-French]', 'Acido niflumico [INN-Spanish]', 'Acidum niflumicum [INN-Latin]', '2-((3-(Trifluoromethyl)phenyl)amino)nicotinic acid', '2-(3-(Trifluoromethyl)anilino)nicotinic acid', '2-(3-(Trifluoromethyl)-phenyl)aminonicotinic acid', '2-(3-Trifluoromethylanilino)nicotinic Acid', '2-[3-(Trifluoromethyl)anilino]nicotinic acid', '3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-', '2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid', 'Lopac-N-0630', '2-(3-(Trifluoromethyl)phenylamino)nicotinic acid', 'Niflumic acid (INN)', '2-(alpha,alpha,alpha-Trifluoro-m-toluidino)nicotinic acid', '2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID', 'NSC-758196', '2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLIC ACID', '4U5MP5IUD8', 'Niflumic Acid-d5 (Major)', 'MLS000069713', 'NFL', 'DTXSID1023368', 'CHEBI:34888', '3-Pyridinecarboxylic acid, 2-((3-(trifluoromethyl)phenyl)amino)-', 'UP-83', 'MFCD00010569', 'NCGC00015724-10', 'Niflumate', 'SMR000058199', 'CAS-4394-00-7', '2-(3-[Trifluoromethyl]anilino)nicotinic acid', 'Acidum niflumicum', 'NIFLUMIC ACID [INN]', 'Acide niflumique [French]', 'Acido niflumico [Italian]', 'DTXCID903368', 'Niflamol', 'Niflugel (TN)', 'SC 1332', 'CCRIS 5740', '1794811-58-7', 'SR-01000000231', 'EINECS 224-516-2', '2-(3-Trifluoromethyl-phenylamino)-nicotinic acid', 'UNII-4U5MP5IUD8', 'BRN 0489360', '2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid', 'niflumic-acid', 'ni-flumic acid', 'Niflumic acid [INN:BAN:DCF]', 'Actol, analgesic', ""Aza-2 dimethyl-2',3' (tetrazolyl-5)-6 diphenylamino [French]"", 'Prestwick_890', ""Aza-2 dimethyl-2',3' (tetrazolyl-5)-6 diphenylamino"", 'Spectrum_001353', '1td7', 'Opera_ID_1746', 'Prestwick0_000255', 'Prestwick1_000255', 'Prestwick2_000255', 'Prestwick3_000255', 'Spectrum2_000794', 'Spectrum3_001485', 'Spectrum4_000043', 'Spectrum5_001216', 'Niflumic acid (Hit 16)', 'N 0630', 'NIFLUMIC ACID [MI]', '2-[(3-Trifluoromethylphenyl)amino]nicotinic Acid', 'CBiol_001828', 'Lopac0_000845', 'SCHEMBL24706', 'BSPBio_000070', 'BSPBio_001393', 'BSPBio_003069', 'KBioGR_000113', 'KBioGR_000505', 'KBioSS_000113', 'KBioSS_001833', '5-22-13-00598 (Beilstein Handbook Reference)', 'MLS001076327', 'CHEMBL63323', 'DivK1c_000277', 'SPECTRUM1502015', 'SPBio_000928', 'SPBio_002289', 'NIFLUMIC ACID [MART.]', 'BPBio1_000078', 'GTPL2439', 'NIFLUMIC ACID [WHO-DD]', 'BDBM85507', 'HMS500N19', 'KBio1_000277', 'KBio2_000113', 'KBio2_001833', 'KBio2_002681', 'KBio2_004401', 'KBio2_005249', 'KBio2_006969', 'KBio3_000225', 'KBio3_000226', 'KBio3_002569', 'NINDS_000277', '2-[(3-Trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic Acid', 'Bio1_000114', 'Bio1_000603', 'Bio1_001092', 'Bio2_000113', 'Bio2_000593', 'HMS1361F15', 'HMS1568D12', 'HMS1791F15', 'HMS1921D12', 'HMS1989F15', 'HMS2090D19', 'HMS2095D12', 'HMS2234F11', 'HMS3262J11', 'HMS3374H01', 'HMS3402F15', 'HMS3649A08', 'HMS3656P14', 'HMS3712D12', 'HMS3885I03', 'Nicotinic acid, 2-(alpha,alpha,alpha-trifluoro-m-toluidino)-', 'Pharmakon1600-01502015', 'HY-B0493', 'NIFLUMIC ACID [EP IMPURITY]', 'NSC_4488', 'Tox21_110206', 'Tox21_500845', 'CCG-40157', 'DL-457', 'Nicotinic acid, 2-(.alpha.,.alpha.,.alpha.-trifluoro-m-toluidino)-', 'NIFLUMIC ACID [EP MONOGRAPH]', 'NSC758196', 's3018', 'AKOS000519590', 'Tox21_110206_1', 'AC-2652', 'DB04552', 'GS-3202', 'LP00845', 'NSC 758196', 'SDCCGSBI-0050821.P004', 'IDI1_000277', 'IDI1_033863', 'NCGC00015724-01', 'NCGC00015724-02', 'NCGC00015724-03', 'NCGC00015724-04', 'NCGC00015724-05', 'NCGC00015724-06', 'NCGC00015724-07', 'NCGC00015724-08', 'NCGC00015724-09', 'NCGC00015724-11', 'NCGC00015724-12', 'NCGC00015724-13', 'NCGC00015724-14', 'NCGC00015724-17', 'NCGC00015724-29', 'NCGC00023636-03', 'NCGC00023636-04', 'NCGC00023636-05', 'NCGC00023636-06', 'NCGC00023636-07', 'NCGC00023636-08', 'NCGC00023636-09', 'NCGC00261530-01', 'CAS_4394-00-7', 'SBI-0050821.P003', ""2(3'-trifluormethylanilino)-nicotinic acid"", 'AB00052255', 'AM20070143', 'EU-0100845', 'FT-0603659', 'NS00010059', 'SW197011-3', 'T2353', 'EN300-17360', 'A23222', 'D08275', 'H10042', 'M02156', 'S00109', 'AB00052255-17', 'AB00052255_18', 'AB00052255_19', '2-((3-(Trifluoromethyl)phenyl)amino)nicotinicacid', 'Q304285', 'SR-01000000231-2', 'SR-01000000231-5', 'SR-01000000231-6', 'W-106215', 'BRD-K98763141-001-04-3', 'BRD-K98763141-001-06-8', 'BRD-K98763141-001-17-5', 'SR-01000000231-11', 'Z56922127', '2-[3-(Trifluoromethyl)anilino]-3-pyridinecarboxylic acid', 'Niflumic acid, European Pharmacopoeia (EP) Reference Standard', 'niflumic acid', 'Niflumic acid', '4394-00-7']"	282.061612	2.6715600000000013	both	mcedrug	pluskal_fda_drugs_5005_B21_id
BSJMWHQBCZFXBR-UHFFFAOYSA-N	BSJMWHQBCZFXBR	O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1	O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1	ATOVAQUONE	['ATOVAQUONE', '95233-18-4', 'Mepron', 'Wellvone', 'Acuvel', 'cis-Atovaquone', 'Atavaquone', '566C80', '137732-39-9', '94015-53-9', 'Mepron (antipneumocystic)', '566C', 'BW 566C', '3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione', 'Atovaquone (Atavaquone)', '2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone', '2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', '2-(TRANS-4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-HYDROXY-1,4-NAPHTHALENEDIONE', 'F1W7QUV0KI', 'NSC-759582', 'Y883P1Z2LT', 'CIS-ATOVAQUONE (RACEMIC)', 'DTXSID7022629', '2-(4-(4-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone', 'CHEBI:575568', '2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione', 'NCGC00016961-01', 'Atovaquone 100 microg/mL in Acetonitrile', '2-(4-(4-Chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'CAS-95233-18-4', '2-[trans-4-(4-Chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthalenedione', 'trans-2-[4-(4-Chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthalenedione', '1,4-Naphthalenedione, 2-(4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-, trans-', '2-((1r,4r)-4-(4-chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'DTXCID602629', '2-(cis-4-(4-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthalenedione', '2-[trans-4-(p-Chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', 'cis-2-(4-(4-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone', '1,4-Naphthalenedione, 2-(cis-4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-', '2-(trans-4-(4-chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'DRG-0084', 'BW 566C-80', 'Mepron (TN)', 'BW-A 566C', 'HSDB 7083', 'SR-05000001438', 'BW-566C-80', 'atovacuona', 'CRL-8131 & Atovaquone', 'UNII-Y883P1Z2LT', 'Atovaquona', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', 'Atovaquone & Interleukin 12', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-naphthalene-1,4-dione', 'Cis-2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', 'trans-2-(4-(4-chlorophenyl) cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'ATO & IL-12', 'Atovaquone; 2-[trans-4-(4-Chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione; 566C80', 'Atovaquone [USAN:USP:INN:BAN]', 'Atovaquone- Bio-X', 'BW 566C80', 'Spectrum_001743', 'starbld0018905', 'ATOVAQUONE [MI]', 'SpecPlus_000686', 'ATOVAQUONE [INN]', 'ATOVAQUONE [JAN]', 'Prestwick0_000534', 'Prestwick1_000534', 'Prestwick2_000534', 'Prestwick3_000534', 'Spectrum2_001665', 'Spectrum3_000991', 'Spectrum4_001117', 'Spectrum5_001382', 'UNII-F1W7QUV0KI', 'ATOVAQUONE [HSDB]', 'ATOVAQUONE [USAN]', 'ATOVAQUONE [VANDF]', 'ATOVAQUONE [MART.]', 'ATOVAQUONE [USP-RS]', 'ATOVAQUONE [WHO-DD]', 'SCHEMBL21694', 'SCHEMBL21695', 'Atovaquone (JAN/USP/INN)', 'BSPBio_000547', 'BSPBio_002681', 'KBioGR_001594', 'KBioSS_002223', 'MLS002153863', 'BIDD:GT0849', 'DivK1c_006782', 'SCHEMBL637069', 'SPECTRUM1504210', 'SPBio_001849', 'SPBio_002468', 'BPBio1_000603', 'CHEMBL222334', 'CHEMBL471792', 'CHEMBL519462', 'GTPL9695', 'SCHEMBL1542719', 'SCHEMBL1649508', 'SCHEMBL9975142', 'SCHEMBL9975229', 'ATOVAQUONE [ORANGE BOOK]', 'Atovaquone, >=98% (HPLC)', 'Atovaquone for system suitability', 'CHEBI:95346', 'KBio1_001726', 'KBio2_002223', 'KBio2_004791', 'KBio2_007359', 'KBio3_001901', 'ATOVAQUONE [EP MONOGRAPH]', 'DTXSID20916694', 'KUCQYCKVKVOKAY-CTYIDZIISA-N', 'KUCQYCKVKVOKAY-OTVXOJSOSA-N', 'ATOVAQUONE [USP MONOGRAPH]', 'BDBM192009', 'HMS1569L09', 'HMS1922F19', 'HMS2089M14', 'HMS2093C10', 'HMS2096L09', 'HMS2235N08', 'HMS3369N09', 'HMS3651N20', 'HMS3713L09', 'Pharmakon1600-01504210', 'AMY15339', 'BCP09477', 'MALARONE COMPONENT ATOVAQUONE', 'Tox21_110714', '3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-naphthalene-1,2-dione', 'CCG-39090', 'FD7252', 'MFCD00889188', 'NSC759582', 's3079', 'trans-2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone', '1,4-Naphthalenedione, 2-(trans-4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-dihydronaphthalene-1,4-dione', 'AKOS005567953', 'AKOS015895691', 'AKOS015961933', 'Tox21_110714_1', 'ATOVAQUONE COMPONENT OF MALARONE', 'BW-556C-80', 'CCG-220534', 'DB01117', 'NSC 759582', 'NCGC00016961-02', 'NCGC00016961-03', 'NCGC00016961-04', 'NCGC00016961-06', 'NCGC00016961-07', 'NCGC00016961-11', 'NCGC00095113-01', 'NCGC00095113-02', 'AC-30251', 'AS-12809', 'BA164228', 'HY-13832', 'SMR001233220', 'SBI-0052893.P002', 'AB00513855', 'FT-0602868', 'NS00010018', 'NS00077594', 'SW219222-1', 'MALARONE PEDIATRIC COMPONENT ATOVAQUONE', 'C06835', 'D00236', 'EN300-120639', 'EN300-731648', 'F18448', 'AB00053222-03', 'AB00053222_04', 'AB00053222_05', 'ATOVAQUONE COMPONENT OF MALARONE PEDIATRIC', 'A853147', 'Q418179', 'SR-05000001438-1', 'SR-05000001438-2', 'SR-05000001438-4', 'SR-05000001438-5', 'Z2588038997', '2-[4-(4-chlorophenyl)cyclohexy]-3-hydroxy-1,4-naphthoquinone', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-napthoquinone', '2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1.4-naphthoquinone', '3-[4-(p-chlorophenyl)cyclohexyl]-4-hydroxy-1,2-naphthoquinone', '1,2-Naphthalenedione, 3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-', '1,4-Naphthalenedione, 2-(4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-', '2-[4-(4-Chlorophenyl)cyclohexyl]-3-hydroxynaphthoquinone, trans-', '3-[4-(4-Chlorophenyl)cyclohexyl]-4-hydroxy-1,2-naphthalenedione', '2-(cis-4-(4-Chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', 'cis -2-(4-(4-chlorophenyl)cyclohexyl)-3-hydroxynaphthalene-1,4-dione', '2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione', 'cis-2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone; Atovaquone Related Compound A (USP); Atovaquone Imp. B (EP); 296C85; USP Atovaquone Related Compound A; GR 261266X', 'ATOVAQUONE', 'Atovaquone', '95233-18-4']	366.102272	5.184370000000004	missing	mcedrug	pluskal_fda_drugs_5005_B21_id
SOVUOXKZCCAWOJ-HJYUBDRYSA-N	SOVUOXKZCCAWOJ	CN(C)c1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1	CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1	Tigecycline	['Tigecycline', '220620-09-7', 'Tygacil', 'WAY-GAR-936', 'GAR-936', 'TBG-MINO', 'GAR 936', 'CHEBI:149836', 'Tigecycline hydrate', '(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '70JE2N95KR', '(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'DTXSID2048581', '(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Tigecycline [USAN]', 'Tigilcycline', 'GAR-936,Tigecycline', 'Tygacil(TM)', '(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((2-((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-[[[(1,1-DIMETHYLETHYL)AMINO]ACETYL]AMINO]-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'Tygacil (TN)', 'Tigecyclin', 'GAR936', 'MFCD00935753', '9-t-Butylglycylamido minocycline', 'Haizheng Li Xing', 'Tigecycline 95%', 'NCGC00183095-01', '(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide; Tygacil; WAY-GAR 936; Glycylcycline;', '(4s,4as,5ar,12as)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'T1C', 'Tigecycline (JAN/USP)', 'TIGECYCLINE [MI]', 'TIGECYCLINE [INN]', 'TIGECYCLINE [JAN]', 'TIGECYCLINE [VANDF]', 'TIGECYCLINE [MART.]', 'UNII-70JE2N95KR', 'TIGECYCLINE [USP-RS]', 'TIGECYCLINE [WHO-DD]', '(4S,4aS,5aR,12aS)-9-(2-(tert-Butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1', 'MLS006010079', 'SCHEMBL101795', 'SCHEMBL105082', 'SCHEMBL237962', 'TIGECYCLINE [EMA EPAR]', 'Tigecycline [USAN:INN:BAN]', 'CHEMBL376140', '9-t-butylglycylamido-minocycline', 'DTXCID8028507', 'GTPL10929', 'HSDB 8172', 'TIGECYCLINE [ORANGE BOOK]', '9-tert-Butylglycylamidominocycline', 'FPZLLRFZJZRHSY-HJYUBDRYSA-N', 'SOVUOXKZCCAWOJ-HJYUBDRYSA-N', 'BCPP000045', 'HMS3714I13', 'TIGECYCLINE [EP MONOGRAPH]', 'TIGECYCLINE [USP MONOGRAPH]', 'BCP01397', 'HY-B0117', 'Tox21_112910', 'BDBM50247905', 'NSC794945', 's1403', 'AKOS015895663', 'AKOS025401452', 'AKOS037643695', 'AC-1798', 'CCG-270150', 'CS-1876', 'DB00560', 'NSC-794945', '9-t-Butylglycylamido-minocycline hydrate', '220620-09-7 (anhy.)', '(4S,12aS)-4,7-Bis(dimethylamino)-9-{2-[(tert-butyl)amino]acetylamino}-3,10,12,12a-tetrahydroxy-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide', '(4S,4AS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxa', '121GE002', 'AS-30703', 'SMR002530064', 'AM20090708', 'CAS-220620-09-7', 'NS00011897', 'T3589', 'D01079', 'AB01566818_01', 'A815890', 'EN300-19769236', 'Q420595', 'Tigecycline, Antibiotic for Culture Media Use Only', 'Q-101396', '(4s,4as,5ar,12as)-9-(2-t-butylaminoacetylamino)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydronaphthacene-2-carboxamide', '(4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-,  (4S,4aS,5aR,12aS)-', 'Tigecycline tetramesylate', 'GAR-936 tetramesylate', 'Tigecycline (tetramesylate)', 'HY-B0117C', 'MS-31821', 'CS-0085031', 'G16611', 'Tigecycline', 'Tigecycline (tetramesylate)', None]	585.279863	-0.9764499999999938	both	mcedrug	pluskal_fda_drugs_5005_B21_id
HAPOVYFOVVWLRS-UHFFFAOYSA-N	HAPOVYFOVVWLRS	CCC1(C)CC(=O)NC1=O	CCC1(C)CC(=O)NC1=O	ethosuximide	['ethosuximide', '77-67-8', 'Zarontin', 'Ethosuxide', 'Etosuximida', 'Pyknolepsinum', '2-Ethyl-2-methylsuccinimide', 'Ethosuccimide', 'Ethosuccinimide', 'Atysmal', 'Suxilep', 'Suxinutin', 'Etosuximid', 'Mesentol', 'Pentinimid', 'Peptinimid', 'Petinimid', 'Petnidan', 'Succimal', 'Succimitin', 'Thetamid', 'Zaraondan', 'Zarondan', 'Zartalin', 'Asamid', 'Capitus', 'Emeside', 'Ethymal', 'Etomal', 'Pemalin', 'Ronton', 'Simatin', 'Suximal', 'Zarodan', 'Pemal', 'Suxin', '3-Ethyl-3-methylpyrrolidine-2,5-dione', 'Aethosuximide', 'Piknolepsin', 'Thilopemal', 'Epileo Petit MAL', 'Zarondan-Saft', 'Ethosuximidum', 'Simatin(E)', '3-Ethyl-3-methyl-2,5-pyrrolidinedione', '3-Methyl-3-ethylsuccinimide', 'Aethosuccimidum', 'Etosuximide', '2-Methyl-2-ethylsuccinimide', 'CI-366', '2,5-Pyrrolidinedione, 3-ethyl-3-methyl-', '3-Ethyl-3-methylsuccinimide', 'Etosuccimide', 'PM-671', 'Succinimide, 2-ethyl-2-methyl-', 'CN-10,395', 'PM 671', 'alpha-Ethyl-alpha-methylsuccinimide', 'alpha-Methyl-alpha-ethylsuccinimide', '3-Methyl-3-ethylpyrrolidine-2,5-dione', 'N-Ethyl methylsuccinimide', 'gamma-Methyl-gamma-ethyl-succinimide', 'C.I. 366', 'H 940', 'H-490', 'Ethosuximidum [INN-Latin]', 'Etosuximida [INN-Spanish]', 'CN-10395', '(+-)-2-Ethyl-2-methylsuccinimide', 'NSC-64013', 'Cl 366', 'HSDB 1119', 'UNII-5SEH9X1D1D', 'gamma-ethyl-gamma-methyl-succinimide', 'EINECS 201-048-7', '5SEH9X1D1D', 'CI 366', 'NSC 64013', 'BRN 0117054', 'CHEBI:4887', 'DTXSID7023019', 'NSC64013', '3-Ethyl-3-methylpyrroline-2,5-dione', 'CHEMBL696', '.alpha.-Ethyl-.alpha.-methylsuccinimide', '3-ethyl-3-methyl-pyrrolidine-2,5-dione', 'DTXCID203019', 'Ethosuccimid', '5-21-09-00595 (Beilstein Handbook Reference)', '(+/-)-2-ethyl-2-methylsuccinimide', 'MFCD00072123', 'Ethylmethylsuccimide', '.gamma.-Methyl-.gamma.-ethylsuccinimide', 'Ethosuximide [USAN:USP:INN:BAN:JAN]', 'Etosuccimide [DCIT]', 'Aethosuximide [German]', 'Ethosuximidum (INN-Latin)', 'Etosuximida (INN-Spanish)', 'ETHOSUXIMIDE (MART.)', 'ETHOSUXIMIDE [MART.]', 'ETHOSUXIMIDE (USP-RS)', 'ETHOSUXIMIDE [USP-RS]', 'ETHOSUXIMIDE (EP MONOGRAPH)', 'ETHOSUXIMIDE [EP MONOGRAPH]', 'ETHOSUXIMIDE (USP MONOGRAPH)', 'ETHOSUXIMIDE [USP MONOGRAPH]', 'Pyknole.psi.num', 'Piknole.psi.n', 'Ethosuximide (USAN:USP:INN:BAN:JAN)', 'Zarontin (TN)', 'SR-01000075863', 'Ethosuximid', 'CAS-77-67-8', 'NCGC00016320-01', 'Prestwick_611', 'Spectrum_001385', 'Prestwick0_000165', 'Prestwick1_000165', 'Prestwick2_000165', 'Prestwick3_000165', 'Spectrum2_001483', 'Spectrum3_000944', 'Spectrum4_001051', 'Spectrum5_001073', 'ETHOSUXIMIDE [MI]', 'E0746', '(.+/-.)-Ethosuximide', 'ETHOSUXIMIDE [INN]', 'ETHOSUXIMIDE [JAN]', '2, 3-ethyl-3-methyl-', 'E 7138', 'ETHOSUXIMIDE [HSDB]', 'ETHOSUXIMIDE [USAN]', 'ETHOSUXIMIDE [VANDF]', 'NCIOpen2_000014', 'Lopac0_000532', 'SCHEMBL34212', 'BSPBio_000029', 'KBioGR_001342', 'KBioSS_001865', 'DivK1c_000218', 'ETHOSUXIMIDE [WHO-DD]', 'ETHOSUXIMIDE [WHO-IP]', 'SPECTRUM1502196', '2,5-Pyrrolidinedione, 3-ethyl-3-methyl-, (+-)-', 'SPBio_001465', 'SPBio_001950', 'BPBio1_000033', 'GTPL7182', 'WLN: T5VMVTJ D2 D1', 'SCHEMBL20541518', 'Ethosuximide (JP17/USP/INN)', 'Ethosuximide, analytical standard', 'HMS500K20', 'KBio1_000218', 'KBio2_001865', 'KBio2_004433', 'KBio2_007001', 'KBio3_002008', 'N03AD01', 'NINDS_000218', 'ETHOSUXIMIDE [ORANGE BOOK]', 'HMS1568B11', 'HMS1921L14', 'HMS2092D20', 'HMS2095B11', 'HMS3261L05', 'HMS3712B11', 'HMS3885D12', 'Pharmakon1600-01502196', 'HY-B1378', 'Ethosuximide 1.0 mg/ml in Methanol', 'Tox21_110370', 'Tox21_500532', '(2RS)-2-Ethyl-2-methylsuccinimide', 'BDBM50240424', 'CCG-39217', 'ETHOSUXIMIDUM [WHO-IP LATIN]', 'NSC758192', 's4626', 'AKOS005261742', 'Tox21_110370_1', 'CS-7976', 'DB00593', 'LP00532', 'NSC-758192', 'SDCCGSBI-0050515.P004', '.alpha.-Methyl-.alpha.-ethylsuccinimide', 'IDI1_000218', 'NCGC00015418-02', 'NCGC00015418-03', 'NCGC00015418-04', 'NCGC00015418-05', 'NCGC00015418-06', 'NCGC00015418-08', 'NCGC00015418-09', 'NCGC00015418-15', 'NCGC00093923-01', 'NCGC00093923-02', 'NCGC00093923-03', 'NCGC00093923-04', 'NCGC00261217-01', '3-Ethyl-3-methyl-2, 5-pyrrolidinedione', 'AS-16859', 'SBI-0050515.P003', '2, 5-Pyrrolidinedione, 3-ethyl-3-methyl-', 'AB00052288', 'EU-0100532', 'FT-0668060', 'FT-0668061', 'NS00010826', 'C07505', 'D00539', 'D70258', 'EN300-123801', 'AB00052288_04', 'zarontin3-Ethyl-3-methyl-pyrrolidine-2,5-dione', 'Q421567', 'SR-01000075863-1', 'SR-01000075863-3', 'SR-01000075863-5', 'W-109273', '3-Ethyl-3-methyl-pyrrolidine-2,5-dione(Ethosuximide)', 'BRD-A99633051-001-04-7', 'BRD-A99633051-001-05-4', '3-Ethyl-3-methyl-pyrrolidine-2,5-dione (ethosuximide)', 'Z384975088', '3-ethyl-5-hydroxy-3-methyl-3,4-dihydro-2H-pyrrol-2-one', '4-ethyl-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-one', '2,5-PYRROLIDINEDIONE, 3-ETHYL-3-METHYL-, (+/-)-', 'Ethosuximide, European Pharmacopoeia (EP) Reference Standard', 'Ethosuximide, United States Pharmacopeia (USP) Reference Standard', 'ethosuximide', 'Ethosuximide', '77-67-8']	141.078979	0.4491999999999999	missing	mcedrug	pluskal_fda_drugs_5005_B21_id
VVIAGPKUTFNRDU-ABLWVSNPSA-N	VVIAGPKUTFNRDU	Nc1nc(=O)c2c(NCC(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1	Nc1nc(=O)c2c(NCC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1	Folinic acid	['Folinic acid', '58-05-9', 'Folinic acid', 'Folinic acid', '58-05-9']	473.165896	-1.4083599999999972	both	mcedrug	pluskal_fda_drugs_5005_B21_id
HWGBHCRJGXAGEU-UHFFFAOYSA-N	HWGBHCRJGXAGEU	Cc1cc(=O)nc(S)[nH]1	Cc1cc(=O)nc(S)[nH]1	Methylthiouracil	['Methylthiouracil', '56-04-2', 'Methylthiouracil', 'Methylthiouracil', '56-04-2']	142.020084	1.1041899999999998	negative	mcedrug	pluskal_fda_drugs_5005_B22_id
GJSURZIOUXUGAL-UHFFFAOYSA-N	GJSURZIOUXUGAL	Clc1cccc(Cl)c1NC1=NCCN1	Clc1cccc(Cl)c1NC1=NCCN1	clonidine	"['clonidine', '4205-90-7', 'Clonidin', 'Chlornidinum', 'N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine', 'Catapres', 'Catapres-TTS', 'Adesipress', 'Catarpres', 'Catarpresan', 'Duraclon', 'ST-155-BS', 'ST 155BS', '2-(2,6-Dichloroanilino)-2-imidazoline', 'CATAPRES-TTS-1', 'CATAPRES-TTS-2', 'CATAPRES-TTS-3', 'Clonidina', 'Clonidinum', 'Clonidinum [INN-Latin]', 'Catarpres-TTS', 'clonidine (amino form)', 'SKF 34427', 'Nexiclon XR', 'Clonidinhydrochlorid', 'CCRIS 7787', '2-((2,6-Dichlorophenyl)imino)imidazolidine', 'Clonidina [INN-Spanish]', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro-', '2-(2,6-Dichloroanilino)-1,3-diazacyclopentene-(2)', 'HSDB 3040', 'M-5041T', '2,6-Dichloro-N-2-imidazolidinylidenebenzenamine', 'CLORPRES', '734571A', '2-(2,6-Dichlorophenylamino)-2-imidazoline', 'Chlofazoline', 'CHEBI:3757', 'Combipres', 'Clonidine extended release', '2-Imidazoline, 2-(2,6-dichloroanilino)-', 'Benzenamine, 2,6-dichloro-N-2-imidazolidinylidene-', 'UNII-MN3L5RMN02', 'EINECS 224-119-4', 'MN3L5RMN02', '2,6-dichloro-N-imidazolidin-2-ylideneaniline', 'M 5041T', 'ST-155BS', 'DTXSID6022846', 'Catapressan', 'CLONIDINE(200MG)', '2-[(2,6-Dichlorophenyl)imino]imidazoline', 'DTXCID402846', 'Clofenil', 'Klofenil', 'CHEBI:46632', '4205-90-7 (free base)', 'Clonidine [USAN:USP:INN:BAN]', 'NCGC00015268-05', 'Clonidinum (INN-Latin)', '2-[(2,6-Dichlorophenyl)imino]imidazolidine', 'Clonidina (INN-Spanish)', 'CLONIDINE (MART.)', 'CLONIDINE [MART.]', 'CLONIDINE (USP-RS)', 'CLONIDINE [USP-RS]', 'Catapres- TTS', 'CLONIDINE (USP MONOGRAPH)', 'CLONIDINE [USP MONOGRAPH]', 'Clonidine (USAN:USP:INN:BAN)', 'CAS-4205-90-7', 'Catarpres-TTS (TN)', 'CAS-4205-91-8', 'Nexiclon', 'Kapvay&reg', 'SR-01000759380', '3h-clonidine', '[3H]clonidine', 'Clonidine(200 mg)', 'clonidine (imino form)', 'Spectrum_001341', 'Tocris-0690', '2-(2,6-Dichlorophenylimino)imidazolidine', 'starbld0009556', 'CLONIDINE [INN]', 'CLONIDINE [JAN]', 'CLONIDINE [MI]', 'CLONIDINE [HSDB]', 'CLONIDINE [USAN]', 'Prestwick0_000248', 'Prestwick1_000248', 'Prestwick2_000248', 'Prestwick3_000248', 'Spectrum2_001187', 'Spectrum3_000358', 'Spectrum4_000956', 'Spectrum5_000759', 'CLONIDINE [VANDF]', 'Lopac-C-7897', '2-[(2,6-dichlorophenyl)imino]-2-imidazoline', 'CHEMBL134', 'D00281', 'CLONIDINE [WHO-DD]', 'SCHEMBL5982', '2,6-dichloro-N-2-imidazolidinylidenebenzenamide', 'Clonidine Transdermal System', 'Clonidine (JAN/USP/INN)', 'Lopac0_000268', 'BSPBio_000036', 'BSPBio_001588', 'BSPBio_002055', 'GTPL516', 'KBioGR_000308', 'KBioGR_001572', 'KBioSS_000308', 'KBioSS_001821', 'MLS006011925', 'BIDD:GT0547', 'DivK1c_000774', 'SPBio_001233', 'SPBio_002255', 'BPBio1_000040', 'CLONIDINE [ORANGE BOOK]', 'BDBM14062', 'CHEBI:46631', 'KBio1_000774', 'KBio2_000308', 'KBio2_001821', 'KBio2_002876', 'KBio2_004389', 'KBio2_005444', 'KBio2_006957', 'KBio3_000615', 'KBio3_000616', 'KBio3_001275', 'C02AC01', 'N02CX02', 'S01EA04', 'NINDS_000774', 'Bio1_000470', 'Bio1_000959', 'Bio1_001448', 'Bio2_000308', 'Bio2_000788', 'HMS1361P10', 'HMS1791P10', 'HMS1989P10', 'HMS2089G11', 'HMS3402P10', 'BCP07223', 'CLONIDINE, Clonidine hydrochloride', 'Tox21_110118', 'BDBM50016897', 'BDBM50225285', 'MFCD00055059', 'AKOS001595470', 'AKOS015960367', 'Tox21_110118_1', 'CCG-204363', 'DB00575', 'SDCCGSBI-0050256.P005', 'IDI1_000774', 'IDI1_034058', 'MRF-0000018', 'NCGC00015268-01', 'NCGC00015268-02', 'NCGC00015268-03', 'NCGC00015268-04', 'NCGC00015268-06', 'NCGC00015268-07', 'NCGC00015268-08', 'NCGC00015268-12', 'NCGC00024734-01', 'NCGC00024734-02', 'NCGC00024734-03', 'NCGC00024734-04', 'NCGC00024734-05', 'NCGC00179680-01', 'NCGC00179680-02', 'NCGC00179680-03', 'NCGC00179680-05', 'HY-12721', 'SMR001550184', 'SY267931', '2-(2,6-dichlorophenylimino)-imidazolidine', 'SBI-0050256.P004', '2-(2,6-dichlorophenyl-imino)-imidazolidine', 'AB00514634', 'CS-0012297', 'N-(2,6-dichlorophenyl)imidazolidin-2-imine', 'NS00010455', ""2-(2',6'-dichlorophenylamino)-2-imidazoline"", '2-[(2,6-dichlorophenyl)imino]-imidazolidine', 'Clonidine Transdermal System USP, 0.1 mg/day', 'Clonidine Transdermal System USP, 0.2 mg/day', 'Clonidine Transdermal System USP, 0.3 mg/day', 'F74813', 'AB00053441_03', 'AB00514634-07', 'AB00514634-08', 'AB00514634_09', 'EN300-8686697', '(2,6-Dichlorophenyl)imidazolidin-2-ylidene amine', 'L000193', 'Q412221', '(2,6-dichloro-phenyl)-imidazolidin-2-ylidene-amine', 'SR-01000759380-4', '2-IMIDAZOLINE, 2-(2,6-DICHLOROPHENYLAMINO)-', 'BRD-K98530306-001-02-1', 'BRD-K98530306-003-05-0', 'BRD-K98530306-003-07-6', '2-Imidazoline, 2-(2,6-dichloroanilino)- (7CI,8CI)', 'N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine #', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro- (9CI)', 'CLD', 'Clonidine (hydrochloride)', '4205-91-8', 'clonidine', 'Clonidine (hydrochloride)', '4205-91-8']"	229.017353	1.98389	positive	mcedrug	pluskal_fda_drugs_5005_B22_id
GZUITABIAKMVPG-UHFFFAOYSA-N	GZUITABIAKMVPG	O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2	O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2	raloxifene	['raloxifene', '84449-90-1', 'Keoxifene', 'Raloxifenum', 'Raloxifeno', 'Raloxifenum [Latin]', 'Raloxifeno [Spanish]', 'Pharoxifene', 'Raloxiphene', 'Eviden', 'Raxeto', 'LY 139481', 'LY-139481', 'CCRIS 7129', 'HSDB 7460', 'UNII-YX9162EO3I', 'NSC-747974', 'CHEBI:8772', 'YX9162EO3I', 'DTXSID3023550', 'CHEMBL81', '(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone', 'J22.982B', '(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone', 'Keoxifene; LY 139481;', 'Methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)-', 'DTXCID803550', 'Raloxifene (INN)', 'Raloxifenum (Latin)', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone', '2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol', 'NSC 747974', 'RALOXIFENE [INN]', 'Raloxifene [INN:BAN]', '2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethoxy]phenyl}carbonyl)-1-benzothiophen-6-ol', 'Methanone, [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-', 'NCGC00015889-05', 'CAS-82640-04-8', 'Raloxifene, 6', '(6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl)(4-(2-piperidin-1-ylethoxy)phenyl)methanone', '[2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone', '[2-(4-hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[(2-piperidin-1-ylethyl)oxy]phenyl}methanone', 'Eviden (TN)', 'Raxeto (TN)', 'LY139481', 'RALOXIFENE [MI]', '(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1- piperidinyl)ethoxy)phenyl)methanone', 'Prestwick0_000862', 'Prestwick1_000862', 'Prestwick2_000862', 'Prestwick3_000862', 'Lopac-R-1402', 'RALOXIFENE [HSDB]', 'RALOXIFENE [VANDF]', 'SCHEMBL6144', 'RALOXIFENE [WHO-DD]', 'Lopac0_001051', 'BSPBio_000903', 'KBioGR_002361', 'KBioSS_002364', 'BIDD:ER0216', 'BIDD:GT0795', 'SPBio_002824', 'BPBio1_000995', 'GTPL2820', 'BDBM19441', 'KBio2_002361', 'KBio2_004929', 'KBio2_007497', 'KBio3_002840', 'G03XC01', 'cid_11071264', 'cMAP_000032', 'HMS2089F06', 'HMS3742O11', 'BCP09772', 'Tox21_202603', 'MFCD00866415', 'NSC747974', 'NSC761389', 's5781', 'AKOS015896267', 'AC-8399', 'CCG-205128', 'DB00481', 'NSC-761389', 'SDCCGSBI-0051021.P003', '[6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone', 'MRF-0000684', 'SMP2_000095', 'NCGC00015889-01', 'NCGC00015889-02', 'NCGC00015889-04', 'NCGC00015889-06', 'NCGC00015889-07', 'NCGC00015889-08', 'NCGC00015889-10', 'NCGC00015889-22', 'NCGC00092353-02', 'NCGC00092353-04', 'NCGC00260151-01', '[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone', 'AS-35086', 'HY-13738', 'SBI-0051021.P002', 'CAS-84449-90-1', 'CS-0007764', 'FT-0674305', 'NS00005279', 'EN300-58333', 'VU0155042-3', 'C07228', 'D08465', 'A916152', 'Q425223', 'BRD-K63828191-003-11-5', '6-hydroxy-2-(4-hydoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydoxyphenyl)-3[-4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-Hydroxy-2-(4-Hydroxyphenyl)-3-[4(2-Piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]-thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2piperidinoethoxy)-benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3[-4-(2-piperidinoethoxy)benzoyl]benzo [b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3[-4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hydroxyphenyl)-3[-4-(2piperidinoethoxy)benzoyl]benzo[b]thiophene', '6-hydroxy-2-(4-hyroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene', '(6-Hydroxy-2-(4-hydroxyphenyl)-benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone', '[2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl] [4-[2-(1-piperidinyl)ethoxy]phenyl]methanone; Raloxifeno', '[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thiophen-3-yl]-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-methanone', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)benzo-[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl]-[4-[2-(1-piperidinyl)ethoxy]phenyl]methanone', '[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl]-[4-[2-(1piperidinyl)ethoxy]phenyl]methanone', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone; Keoxifene; LY 139481; Raloxifene; [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone', '6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl 4-[2-(1-piperidinyl)ethoxy]phenyl methanone', 'RALOXIFENE HYDROCHLORIDE', '82640-04-8', 'Raloxifene Hcl', 'Evista', 'Keoxifene hydrochloride', 'Optruma', 'Raloxifene Teva', '(6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone hydrochloride', 'Raloxifene (hydrochloride)', 'LY 156758', 'LY156758', 'NSC-706725', 'UNII-4F86W47BR6', 'DTXSID1034181', 'CHEBI:50740', 'LY-156758', '4F86W47BR6', '2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethoxy]phenyl}carbonyl)-1-benzothiophen-6-ol hydrochloride', '6-Hydroxy-2-(p-hydroxyphenyl)benzo(b)thien-3-yl-p-(2-piperidinoethoxy)phenyl ketone, hydrochloride', 'DTXCID9014181', 'Evista (Raloxifene Hydrochloride)', 'MFCD01938233', 'NSC706725', 'Raloxifene hydrochloride [USAN:USP]', 'NSC 706725', 'NSC 759285', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride', 'Methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)-, hydrochloride', 'Raloxifene hydrochloride (USAN:USP)', 'C28H28ClNO4S', 'RALOXIFENE HYDROCHLORIDE (MART.)', 'RALOXIFENE HYDROCHLORIDE [MART.]', 'RALOXIFENE HYDROCHLORIDE (USP-RS)', 'RALOXIFENE HYDROCHLORIDE [USP-RS]', 'SMR000058508', 'Raloxifene hydrochloride [USAN]', 'RALOXIFENE HYDROCHLORIDE (EP MONOGRAPH)', 'RALOXIFENE HYDROCHLORIDE (USP IMPURITY)', 'RALOXIFENE HYDROCHLORIDE (USP MONOGRAPH)', 'RALOXIFENE HYDROCHLORIDE [EP MONOGRAPH]', 'RALOXIFENE HYDROCHLORIDE [USP IMPURITY]', 'RALOXIFENE HYDROCHLORIDE [USP MONOGRAPH]', 'C28H27NO4S.HCl', 'Loxifen', 'raloxifene.hcl', 'SR-01000076102', 'CDT-Raloxifene', '(6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl)(4-(2-piperidin-1-ylethoxy)phenyl)methanone hydrochloride', '(6-Hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone Hydrochloride', '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone hydrochloride', '1-(2-(4-((6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl)carbonyl)phenoxy)ethyl)piperidinium chloride', '1-[2-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]carbonyl}phenoxy)ethyl]piperidinium chloride', 'Raloxifene cloridrato', 'Evista (TN)', 'Prestwick_1035', 'Methanone, hydrochloride', 'Cloridrato de Raloxifeno', 'Clorhidrato de raloxifeno', 'Chlorhydrate de raloxifene', 'LY139481 hydrochloride', 'LY156758 hydrochloride', 'CHEMBL1116', 'SCHEMBL19077', 'MLS000859902', 'MLS001332533', 'MLS001332534', 'MLS002222293', 'Raloxifene hydrochloride, solid', 'Evista, Raloxifene hydrochloride', 'Raloxifene hydrochloride- Bio-X', 'LY156758 (Keoxifene) HCl', 'LY-139481 HCl', 'BKXVVCILCIUCLG-UHFFFAOYSA-N', 'HMS1570N05', 'Pharmakon1600-01505622', 'AMY23426', 'BCP05713', 'Raloxifene hydrochloride (JAN/USP)', 'Tox21_110255', 'Tox21_302369', 'Tox21_501051', 'HB2509', 'HY-13738A', 'NSC759285', 'RALOXIFENE HYDROCHLORIDE [MI]', 's1227', 'RALOXIFENE HYDROCHLORIDE [JAN]', 'AKOS008131940', 'Tox21_110255_1', 'AC-8390', 'CCG-213497', 'CS-1775', 'DS-2162', 'KS-1102', 'LP01051', 'NC00665', 'NSC-759285', 'RALOXIFENE HYDROCHLORIDE [VANDF]', 'NCGC00015889-03', 'NCGC00015889-11', 'NCGC00092353-01', 'NCGC00092353-03', 'NCGC00094334-01', 'NCGC00094334-02', 'NCGC00255153-01', 'NCGC00261736-01', 'RALOXIFENE HYDROCHLORIDE [WHO-DD]', '2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol hydrochloride', 'BR164310', 'Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-,hydrochloride (1:1)', 'RALOXIFENE HYDROCHLORIDE [EMA EPAR]', 'EU-0101051', 'NS00076186', 'R0109', 'SW197106-5', 'EN300-52517', 'RALOXIFENE HYDROCHLORIDE [ORANGE BOOK]', 'D02217', 'R 1402', 'A840401', 'Q-201656', 'SR-01000076102-2', 'SR-01000076102-9', 'Q27122215', 'Z754931262', '(6-OXO-1,6-DIHYDRO-PYRIDAZIN-3-YLOXY)-ACETICACID', 'Raloxifene hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Raloxifene Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Raloxifene hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(6-Hydroxy-2-(4-hydroxypheny)benzo(b)thien-3-yl)(4-(2-piperidin-1-ylethoxy)phenyl)methanone monohydrochloride', '(6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)-(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone hydrochloride', '(6-OH-2-(4-OH-Ph)benzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)Ph)methanone hydrochloride', '[6-hydroxy-2-(4-hydroxyphenyl)-benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone hydrochloride', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo [b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone hydrochloride', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone hydrochloride', '[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone, monohydrochloride', '[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone Hydrochloride', '[6-hydroxy-2[4-hydroxyphenyl)benzo [b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride', '[6-hydroxy-2[4-hydroxyphenyl)benzo [b]thien3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride', '[6-hydroxy-2[4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochloride', '6-hydroxy-2-(4-hydroxyphenyl)-3-[ 4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]-benzo[b]-thiophene hydrochloride', '6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]-benzo[b]thiophene hydrochloride', '6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl 4-[2-(1-piperidinyl)ethoxy]phenyl methanone hydrochloride', '6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl 4-[2-(1-piperidinyl)ethoxy]phenyl ketone hydrochloride', '6-HYDROXY-2-(P-HYDROXYPHENYL)BENZO(.BETA.)THIEN-3-YL-P-(2-PIPERIDINOETHOXY)PHENYL KETONE, HYDROCHLORIDE', '6-HYDROXY-2-(P-HYDROXYPHENYL)BENZO(beta)THIEN-3-YL-P-(2-PIPERIDINOETHOXY)PHENYL KETONE, HYDROCHLORIDE', 'METHANONE, (6-HYDROXY-2-(4-HYDROXYPHENYL)BENZO(.BETA.)THIEN-3-YL)(4-(2-(1-PIPERIDINYL)ETHOXY)PHENYL)-, HYDROCHLORIDE', 'METHANONE, (6-HYDROXY-2-(4-HYDROXYPHENYL)BENZO(beta)THIEN-3-YL)(4-(2-(1-PIPERIDINYL)ETHOXY)PHENYL)-, HYDROCHLORIDE', 'Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-, hydrochloride (1:1)', 'Raloxifene hydrochloride for peak identification, European Pharmacopoeia (EP) Reference Standard', 'raloxifene', 'Raloxifene (hydrochloride)', '82640-04-8']	473.166079	3.7701100000000025	both	mcedrug	pluskal_fda_drugs_5005_B22_id
BLUAFEHZUWYNDE-NNWCWBAJSA-N	BLUAFEHZUWYNDE	CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4	C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	artemisinin	['artemisinin', 'Qinghaosu', 'Artemisinine', '63968-64-9', 'Arteannuin', 'Huanghuahaosu', 'Artemisine', '(+)-Artemisinin', 'Artemisinina', 'Artemisininum', 'Qinghosu', 'Quing Hau Sau', 'Qing Hau SU', 'Artemisinin [INN]', 'Qing Hau Sau', 'Artemisininum [Latin]', 'NSC 369397', 'CHEBI:223316', 'UNII-9RMU91N5K2', 'BRN 4194670', '9RMU91N5K2', 'DTXSID2040652', 'GNF-Pf-5341', 'Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one', 'DTXCID40819890', 'EC 700-290-5', '(+)-Arteannuin', '(3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one', 'Artemisininum (Latin)', 'quinghaosu', 'ARTEMISININ (MART.)', 'ARTEMISININ [MART.]', 'ARTEMISININ (USP-RS)', 'ARTEMISININ [USP-RS]', '(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one', '(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one', '(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-Trimethyloctahydro-3,12-epoxypyrano(4,3-j)(1,2)benzodioxepin-10(3H)-one', '3,12-Epoxy-12H-pyranol(4,3-j)-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3-alpha,5a-beta,6-beta,8a-beta,9-alpha,12-beta,12aR*)-(+)-', 'QHS', 'Qinghaosu [Chinese]', 'Artemisinine [French]', 'Artemisinina [Spanish]', 'Qing Hau Sau [Chinese]', 'qing hao su', 'NSC-369397', '(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one', '(3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one', '1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one', 'SMR000578089', 'SR-01000802560', 'artemsinin', 'Artesin', 'MFCD00081057', 'NCGC00160207-01', '1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo(10.3.1.04,13.08,13)hexadecan-10-one', 'CAS-63968-64-9', 'Qinghaosu,Artemisinine', 'Spectrum_001351', 'ARTEMISININ [MI]', 'Prestwick0_000498', 'Prestwick1_000498', 'Prestwick2_000498', 'Prestwick3_000498', 'Spectrum2_001512', 'Spectrum3_001549', 'Spectrum4_000721', 'Spectrum5_001098', 'ARTEMISININ [INCI]', 'SCHEMBL60304', 'ARTEMISININ [WHO-DD]', 'ARTEMISININ [WHO-IP]', 'BSPBio_000395', 'BSPBio_002998', 'KBioGR_000982', 'KBioSS_001831', 'MLS001097650', 'MLS001304036', 'MLS002153846', 'DivK1c_000656', 'SPBio_001583', 'SPBio_002316', 'BPBio1_000435', 'CHEMBL269671', 'GTPL9954', 'KBio1_000656', 'KBio2_001831', 'KBio2_004399', 'KBio2_006967', 'KBio3_002498', 'P01BE01', 'BLUAFEHZUWYNDE-NNWCWBAJSA-N', 'NINDS_000656', 'HMS2090I17', 'HMS2096D17', 'HMS2267N09', 'HMS3269L13', 'HMS3413P13', 'HMS3677P13', 'HMS3713D17', 'Pharmakon1600-01503042', 'BCP02096', 'HY-B0094', 'Tox21_111750', 'ARTEMISININUM [WHO-IP LATIN]', 'BDBM50088447', 'HB1115', 'NSC758216', 'AKOS024457231', 'Tox21_111750_1', 'CCG-220498', 'CS-1794', 'DB13132', 'LMPR0103190003', 'NSC-758216', 'IDI1_000656', 'NCGC00161634-06', '(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one', '(3R,5AS,6R,8AS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one', 'AS-12692', 'NS00010623', 'S1282', 'EN300-7390753', 'Q426921', 'SR-01000802560-2', 'SR-01000802560-3', 'SR-01000802560-4', 'BRD-K13112821-001-08-3', 'BRD-K13112821-001-17-4', '2AB44F63-5D0F-424A-AA3F-24062F9C1CED', '(3R,5AS,6R,8AS,9R,12S,12AR)-3,6,9-TRIMETHYLOCTAHYDRO-3,12-EPOXYPYRANO(4,3-J )-1,2-BENZODIOXEPIN-10(3H)-ONE', '(3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1, 2-benzodioxepin-10(3H)-one', 'artemisinin', 'Artemisinin', '63968-64-9']	282.146724	2.3949000000000007	missing	mcedrug	pluskal_fda_drugs_5005_B22_id
CHNUOJQWGUIOLD-NFZZJPOKSA-N	CHNUOJQWGUIOLD	CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O	CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1	epalrestat	['epalrestat', '82159-09-9', 'Kinedak', 'Epalrestatum', 'Epalrestat [INN]', 'Ono 2235', 'Ono-2235', '2-((z)-5-((e)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid', 'Aldonil', 'Aldorin', 'Tanglin', '2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid', 'CHEMBL56337', '5-((1Z,2E)-2-Methyl-3-phenylpropenylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid', '2-[(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid', 'CHEBI:31539', 'ONO2235', '5-((Z,E)-beta-Methylcinnamylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid', 'MFCD00865484', '424DV0807X', '{(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid', 'Epalrestatum [Latin]', 'ONO-2', '{5-[(E)-2-Methyl-3-phenyl-prop-2-en-(Z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid', 'ONO 2', 'Kinedak (TN)', 'DTXSID1046479', 'UNII-424DV0807X', '2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid', 'NCGC00164613-01', 'Epalrestat- Bio-X', '5-[(1Z, 2E)-2-methyl-3-phenylpropenylidene]-4-oxo2-thioxo-3-thiazolidineacetic acid', 'EPALRESTAT [MI]', 'EPALRESTAT [JAN]', 'Epalrestat (JP17/INN)', 'EPALRESTAT [MART.]', '3-Thiazolidineacetic acid, 5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo-, (E,E)-', 'EPALRESTAT [WHO-DD]', 'SCHEMBL49049', 'MLS000806985', 'GTPL11371', 'CHNUOJQWGUIOLD-NFZZJPOKSA-N', 'REGID_for_CID_1549120', 'HMS2747M09', 'HMS3887A17', 'BDBM50049730', 's2035', 'AKOS000274207', 'BCP9000649', 'CCG-267693', 'DB15293', 'NCGC00164613-08', 'NCGC00164613-12', 'AS-13345', 'BE164412', 'HY-66009', 'SMR000414799', 'BCP0726000053', 'E0906', 'SW219826-1', 'D01688', 'AB00647195_06', 'Q5382029', '[5-(2-Methyl-3-phenyl-allylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid', '2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid', '5-((Z,E)-.BETA.-METHYLCINNAMYLIDENE)-4-OXO-2-THIOXO-3-THIAZOLIDINEACETIC ACID', '(5-[(e)-2-methyl-3-phenyl-prop-2-en-(z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid 82159-', '2-[(5Z)-5-[(E)-3-phenil-2-methylprop-2-enylidene]-4-oxo-2-thioxo-3-thiazolidinyl]acetic acid', 'epalrestat', 'Epalrestat', '82159-09-9']	319.033685	2.863990000000001	negative	mcedrug	pluskal_fda_drugs_5005_B22_id
WBGKWQHBNHJJPZ-LECWWXJVSA-N	WBGKWQHBNHJJPZ	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	DESONIDE	"['DESONIDE', '638-94-8', 'Prednacinolone', 'Locapred', 'DesOwen', 'Desonate', 'Topifug', 'Desilux', 'Desonida', 'Desonidum', 'Verdeso', 'Apolar', 'Flusemidon', 'Hamiltoderm', 'Steroderm', 'Tridesilon', 'Reticus', 'Sterax', 'Zotinar', 'D-2083', 'desfluorotriamcinolone acetonide', 'Desonidum [INN-Latin]', 'Desonida [INN-Spanish]', 'DTXSID7046756', 'UNII-J280872D1O', '16alpha-hydroxyprednisole-16,17-acetonide', 'CHEBI:204734', '16-alpha-Hydroxyprednisole-16,17-acetonide', 'D2083', '16alpha,17alpha-isopropylidenedioxyprednisolone', 'EINECS 211-351-6', 'D 2083', '16alpha-hydroxyprednisolone-16alpha,17-acetonide', 'J280872D1O', 'NSC-759226', 'Tridesonit', 'DTXCID5026756', 'TRIDESILON COMPONENT DESONIDE', '11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone', 'NSC 759226', '(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one', 'DESONIDE COMPONENT OF TRIDESILON', 'Desonidum (INN-Latin)', 'Desonida (INN-Spanish)', 'DESONIDE (MART.)', 'DESONIDE [MART.]', 'DESONIDE (USP-RS)', 'DESONIDE [USP-RS]', '11beta,21-dihydroxy-16alpha,17-isopropylidenedioxypregna-1,4-diene-3,20-dione', '11beta,21-dihydroxy-16alpha,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', '11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione', 'Prednisolone-16,17-acetonide, 16-alpha-hydroxy-', 'DESONIDE (USP IMPURITY)', 'DESONIDE [USP IMPURITY]', 'DESONIDE (USP MONOGRAPH)', 'DESONIDE [USP MONOGRAPH]', 'Desonide [USAN:INN:BAN]', ""(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'CAS-638-94-8', 'Desowen (TN)', 'Verdeso (TN)', 'BUDESONIDE IMPURITY F (EP IMPURITY)', 'BUDESONIDE IMPURITY F [EP IMPURITY]', 'Lokara', 'MFCD00866151', 'Tridesilon Cream', 'NCGC00167983-01', 'NCGC00274065-01', ""(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho(2',1':4,5)indeno(1,2-d)(1,3)dioxol-2-one"", 'DESRX', 'desonide 0.05%', 'Desonide (USP/INN)', 'DESONIDE [USAN]', 'DESONIDE [INN]', 'DESONIDE [MI]', 'DESONIDE [VANDF]', 'DESONIDE [WHO-DD]', 'SCHEMBL3631', 'Desonide Ointment, 0.05%', 'DESONIDE [ORANGE BOOK]', 'GTPL7066', 'CHEMBL1201109', 'D07AB08', 'S01BA11', 'HMS3715P20', 'BCP04201', 'HY-B0248', 'PREGNA-1,4-DIENE-3,20-DIONE, 11,21-DIHYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (11.BETA.,16.ALPHA.)-', 'Tox21_112603', '16alpha-Hydroxyprednisolone Acetonide', 's1701', 'AKOS037643323', 'Tox21_112603_1', 'CCG-221279', 'DB01260', 'AS-13892', 'Pregna-1,4-diene-3,20-dione, 11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))-, (11beta,16alpha)-', 'D5578', 'NS00010533', 'D03696', 'F20496', 'AB01274712-01', 'AB01274712_02', 'EN300-7361932', 'Q904011', 'Q-101382', 'BRD-K21528677-001-03-6', 'Dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione', '(11beta,16alpha)-11,21-Dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna -1,4-diene-3,20-dione', '(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one', '16alpha,17-[1-Methylethylidenebis(oxy)]-11beta,21-dihydroxypregna-1,4-diene-3,20-dione (Desonide)', 'Budesonide Imp. F (EP); Desonide; 16alpha,17-[1-Methylethylidenebis(oxy)]-11beta,21-dihydroxypregna-1,4-diene-3,20-dione; Budesonide Impurity F', 'DESONIDE', 'Desonide', '638-94-8']"	416.219889	2.326700000000001	both	mcedrug	pluskal_fda_drugs_5005_B22_id
HRRXCXABAPSOCP-UHFFFAOYSA-N	HRRXCXABAPSOCP	COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C	COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C	Ilaprazole	['Ilaprazole', '172152-36-2', 'IY-81149', 'noltec', 'Iy 81149', 'Ilaprazole [INN]', 'IY81149', '2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole', '2-[(4-METHOXY-3-METHYL-PYRIDIN-2-YL)METHYLSULFINYL]-5-PYRROL-1-YL-3H-BENZOIMIDAZOLE', '2-(((4-methoxy-3-methylpyridin-2-yl)methyl)sulfinyl)-6-(1H-pyrrol-1-yl)-1H-benzo[d]imidazole', '776Q6XX45J', '2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-Benzimidazole', 'Aldenon', '1H-Benzimidazole,2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)- (9CI)', '2-((RS)-((4-Methoxy-3-methylpyridin-2-yl)methyl)sulfinyl)-5-(1H-pyrrol-1-yl)-1H-benzimidazole', 'UNII-776Q6XX45J', 'ILAPRAZOLE [MART.]', 'ILAPRAZOLE [WHO-DD]', 'SCHEMBL1179039', 'CHEMBL2106370', 'GTPL10512', 'DTXSID10870115', 'CHEBI:135544', 'HRRXCXABAPSOCP-UHFFFAOYSA-N', 'AMY42072', 'BCP08220', 'XGA15236', 'IY81149;IY 81149;Ilaprazole', 's3666', 'AKOS025401705', 'AKOS030524778', 'CCG-268243', 'CS-6444', 'DB11964', 'IY 81149IY81149', 'AC-24701', 'BS-15650', 'HY-101664', 'FT-0704889', 'Q15051261', '2-[(4-methoxy-3-methyl-pyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1h-benzoimidazole', '2-{[(4-methoxy-3-methylpyridin-2-yl)methyl]sulfinyl}-5-(1H-pyrrol-1-yl)-1H-benzimidazole', '2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-benzimidazole; 1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)- (9CI); 2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-benzimidazole; IY 81149', 'Ilaprazole sodium', 'Sodium ilaprazole', '172152-50-0', 'Ilaprazole (sodium)', 'T8KRT8S6GR', 'Ilaprazole sodium [WHO-DD]', 'sodium;2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-3-ide', 'IY-81149 sodium', 'Sodiumilaprazole', '1H-Benzimidazole, 2-(((4-methoxy-3-methyl-2-pyridinyl)methyl)sulfinyl)-5-(1H-pyrrol-1-yl)-, sodium salt', '1H-Benzimidazole, 2-(((4-methoxy-3-methyl-2-pyridinyl)methyl)sulfinyl)-6-(1H-pyrrol-1-yl)-, sodium salt (1:1)', '1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1H-pyrrol-1-yl)-, sodium salt', '1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-, sodium salt (1:1)', 'UNII-T8KRT8S6GR', 'HY-B2145', 'AKOS037515492', 'CS-0020299', 'G15999', 'Ilaprazole', 'Ilaprazole (sodium)', '172152-50-0']	366.115047	2.07515	positive	mcedrug	pluskal_fda_drugs_5005_B22_id
FPZLLRFZJZRHSY-HJYUBDRYSA-N	FPZLLRFZJZRHSY	CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O	CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	Tigecycline	['Tigecycline', '220620-09-7', 'Tygacil', 'WAY-GAR-936', 'GAR-936', 'TBG-MINO', 'GAR 936', 'CHEBI:149836', 'Tigecycline hydrate', '(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '70JE2N95KR', '(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'DTXSID2048581', '(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Tigecycline [USAN]', 'Tigilcycline', 'GAR-936,Tigecycline', 'Tygacil(TM)', '(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((2-((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-[[[(1,1-DIMETHYLETHYL)AMINO]ACETYL]AMINO]-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'Tygacil (TN)', 'Tigecyclin', 'GAR936', 'MFCD00935753', '9-t-Butylglycylamido minocycline', 'Haizheng Li Xing', 'Tigecycline 95%', 'NCGC00183095-01', '(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide; Tygacil; WAY-GAR 936; Glycylcycline;', '(4s,4as,5ar,12as)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'T1C', 'Tigecycline (JAN/USP)', 'TIGECYCLINE [MI]', 'TIGECYCLINE [INN]', 'TIGECYCLINE [JAN]', 'TIGECYCLINE [VANDF]', 'TIGECYCLINE [MART.]', 'UNII-70JE2N95KR', 'TIGECYCLINE [USP-RS]', 'TIGECYCLINE [WHO-DD]', '(4S,4aS,5aR,12aS)-9-(2-(tert-Butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1', 'MLS006010079', 'SCHEMBL101795', 'SCHEMBL105082', 'SCHEMBL237962', 'TIGECYCLINE [EMA EPAR]', 'Tigecycline [USAN:INN:BAN]', 'CHEMBL376140', '9-t-butylglycylamido-minocycline', 'DTXCID8028507', 'GTPL10929', 'HSDB 8172', 'TIGECYCLINE [ORANGE BOOK]', '9-tert-Butylglycylamidominocycline', 'FPZLLRFZJZRHSY-HJYUBDRYSA-N', 'SOVUOXKZCCAWOJ-HJYUBDRYSA-N', 'BCPP000045', 'HMS3714I13', 'TIGECYCLINE [EP MONOGRAPH]', 'TIGECYCLINE [USP MONOGRAPH]', 'BCP01397', 'HY-B0117', 'Tox21_112910', 'BDBM50247905', 'NSC794945', 's1403', 'AKOS015895663', 'AKOS025401452', 'AKOS037643695', 'AC-1798', 'CCG-270150', 'CS-1876', 'DB00560', 'NSC-794945', '9-t-Butylglycylamido-minocycline hydrate', '220620-09-7 (anhy.)', '(4S,12aS)-4,7-Bis(dimethylamino)-9-{2-[(tert-butyl)amino]acetylamino}-3,10,12,12a-tetrahydroxy-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide', '(4S,4AS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxa', '121GE002', 'AS-30703', 'SMR002530064', 'AM20090708', 'CAS-220620-09-7', 'NS00011897', 'T3589', 'D01079', 'AB01566818_01', 'A815890', 'EN300-19769236', 'Q420595', 'Tigecycline, Antibiotic for Culture Media Use Only', 'Q-101396', '(4s,4as,5ar,12as)-9-(2-t-butylaminoacetylamino)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydronaphthacene-2-carboxamide', '(4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-,  (4S,4aS,5aR,12aS)-', 'Tigecycline', 'Tigecycline', '220620-09-7']	585.279863	-0.8198499999999931	missing	mcedrug	pluskal_fda_drugs_5005_B22_id
OMOMUFTZPTXCHP-UHFFFAOYSA-N	OMOMUFTZPTXCHP	CCCC(CCC)C(N)=O	CCCC(CCC)C(N)=O	Valpromide	['Valpromide', '2-PROPYLPENTANAMIDE', '2430-27-5', 'Depamide', 'Dipropylacetamide', '2,2-Di-n-propylacetamide', 'Valpramide', '2-Propylvaleramide', 'Pentanamide, 2-propyl-', '2-Propylpentamide', '2-Ethylvaleramide', 'Valpromide [INN]', 'Propyl-2 valeramide', 'Depamid', 'Valeramide, 2-propyl-', 'di-n-propylacetamide', 'MFCD00051534', 'RUA6CWU76G', 'DTXSID1023734', 'CHEBI:74562', 'Valpromide (INN)', 'NCGC00182080-02', 'alpha-Propylvaleramide', 'Valpromida', 'Valpromidum', 'Valpromidum [INN-Latin]', 'Valpromida [INN-Spanish]', 'EINECS 219-394-2', 'UNII-RUA6CWU76G', 'BRN 1750444', '2-Propylpentanamide; Valproic Acid Imp. F (EP); Valproic Acid Impurity F', 'Depamide (TN)', '2-propyl-pentanamide', 'di-n-propyl acetamide', '1nu3', '3g0i', 'VALPROMIDE [MI]', '.alpha.-Propylvaleramide', 'VALPROMIDE [MART.]', 'VALPROMIDE [WHO-DD]', 'SCHEMBL35392', 'CHEMBL93836', 'DTXCID203734', 'Valpromide, >=97% (NMR)', 'Valpromide, 1mg/ml in Methanol', 'HMS3886C09', 'HY-B2117', 'Tox21_113134', 's4991', 'AKOS005068257', 'CCG-266167', 'CS-8176', 'DB04165', 'NCGC00182080-03', 'NCGC00182080-04', 'AS-58130', 'SY096545', 'CAS-2430-27-5', 'NS00008328', 'A12328', 'D02766', 'VALPROIC ACID IMPURITY F [EP IMPURITY]', 'A817204', 'Q847560', 'SR-01000944932', 'SR-01000944932-1', 'W-107334', 'Z995089344', 'Valpromide', 'Valpromide', '2430-27-5']	143.131014	1.6881	positive	mcedrug	pluskal_fda_drugs_5005_C3_id
METQSPRSQINEEU-HXCATZOESA-N	METQSPRSQINEEU	CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1	C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	Drospirenone	"['Drospirenone', '67392-87-4', 'Dihydrospirorenone', 'Dehydrospirorenone', 'Drospirenona', '1,2-Dihydrospirorenone', 'DRSP', 'Drospirenonum', 'Drospirenonum [INN-Latin]', 'Drospirenona [INN-Spanish]', 'ZK 30595', 'Slynd', 'CCRIS 6523', 'ZK30595', 'ZK-30595', 'EINECS 266-679-2', 'BRN 4765500', 'DTXSID7046465', 'UNII-N295J34A25', 'CHEBI:50838', 'HSDB 7896', 'N295J34A25', 'NSC-760103', ""(6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-1,3',4',6,6a,7,8,9,10,11,12,13,14,15,15a,16-Hexadecahydro-10,13-dimethylspiro-(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(2H)-dione"", '17-Hydroxy-6beta,7beta:15beta,16beta-dimethylene-3-oxo-17alpha-pregn-4-ene-21-carboxylic acid, gamma-lactone', 'DTXCID5026465', 'YAZ COMPONENT DROSPIRENONE', 'BEYAZ COMPONENT DROSPIRENONE', 'YASMIN COMPONENT DROSPIRENONE', 'Drospirenone [USAN:USP:INN:BAN]', 'DROSPIRENONE COMPONENT OF YAZ', 'ANGELIQ COMPONENT DROSPIRENONE', 'SAFYRAL COMPONENT DROSPIRENONE', 'MFCD00867350', '6-beta,7-beta;15-beta,16-beta-Dimethylene-3-oxo-17-alpha-pregn-4-ene-21,17-carbolactone', 'DROSPIRENONE COMPONENT OF BEYAZ', 'NSC 760103', 'DROSPIRENONE COMPONENT OF YASMIN', 'DROSPIRENONE COMPONENT OF ANGELIQ', 'DROSPIRENONE COMPONENT OF SAFYRAL', 'NEXTSTELLIS COMPONENT DROSPIRENONE', 'Drospirenone [INN]', 'DROSPIRENONE COMPONENT OF NEXTSTELLIS', 'Drospirenonum (INN-Latin)', '1,2-dihydro-spirorenone', 'Drospirenona (INN-Spanish)', '6beta,7beta;15beta,16beta-Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', 'DROSPIRENONE (MART.)', 'DROSPIRENONE [MART.]', ""(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-15,2'-oxolan]-5-ene-5',7-dione"", 'DROSPIRENONE (USP-RS)', 'DROSPIRENONE [USP-RS]', 'DROSPIRENONE (EP MONOGRAPH)', 'DROSPIRENONE [EP MONOGRAPH]', 'Drospirenone (USAN:USP:INN:BAN)', 'DROSPIRENONE (USP MONOGRAPH)', 'DROSPIRENONE [USP MONOGRAPH]', 'CAS-67392-87-4', 'ZK 3059', 'NCGC00164590-01', ""3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa(6,7;15,16)-17alpha-pregn-4-ene-21,17-carbolactone"", ""3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa[6,7;15,16]-17alpha-pregn-4-ene-21,17-carbolactone"", 'SH-470', '6beta,7beta,15beta,16beta-dimethylen-3-oxo-17alpha-pregn-4-en-21,17-carbolacton', 'Drospirenone- Bio-X', 'Slynd (TN)', '1, 2-Dihydrospirorenone', 'DROSPIRENONE [MI]', 'DROSPIRENONE [JAN]', 'DROSPIRENONE [USAN]', 'CHEMBL1509', 'DROSPIRENONE [VANDF]', ""Spiro(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-hexadecahydro-10,13-dimethyl-, (6R-(6alpha,7alpha,8beta,9alpha,10beta,13beta,14alpha,15alpha,16alpha,17beta))-"", 'DROSPIRENONE [WHO-DD]', 'SCHEMBL153316', 'Drospirenone (JAN/USP/INN)', 'GTPL2874', 'Drospirenone, >=98% (HPLC)', 'G03AC10', 'BCPP000250', 'BDBM150275', 'DROSPIRENONE [ORANGE BOOK]', 'BCP27035', 'Drospirenone for peak identification', 'EX-A3153', 'HY-B0111', 'Tox21_112216', 's1377', 'AKOS015895237', 'Tox21_112216_1', 'BCP9000628', 'CCG-268245', 'CS-1863', 'DB01395', '6beta,7beta,15beta,16beta-dimethylene-3-oxo-17alpha-pregn-4-ene-21,17 carbolactone', 'NCGC00164590-02', 'NCGC00164590-04', 'AS-13025', 'BD166530', 'US8987239, A', 'D4209', 'NS00002775', 'D03917', 'AB01274783-01', 'AB01274783_02', 'A846434', 'AR-270/43507886', 'EN300-19767634', 'Q419646', 'SR-01000942231', 'Q-101411', 'SR-01000942231-1', 'BRD-K04394237-001-06-0', 'Drospirenone, European Pharmacopoeia (EP) Reference Standard', 'Drospirenone, United States Pharmacopeia (USP) Reference Standard', '3-Oxo-6beta,7beta:15beta,16beta-dimethano-17alpha-pregn-4-ene-21,17-carbolactone', '6-beta,7-beta:15-beta,16-beta-Dimethylene-3-oxo-17-alpha-pregn-4-ene-21,17-carbolactone', '6beta,7beta,15beta,16beta -Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', 'Drospirenone for peak identification, European Pharmacopoeia (EP) Reference Standard', ""(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione"", ""(2'S,6R,7R,8R,9S,10R,13S,14S,15S,16S)-1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-Hexadecahydro-10,13-dimethyl-spiro"", ""5a,7a-dimethyl-1,1a,3,3',4,4',5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-octaadecahydrospiro(cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-8,5'-furan)-2',3-dione"", '6beta,7beta:15beta,16beta -Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone, Dihydrospirorenone', ""Spiro[8H-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'(5'H)-furan]-3,5'(4H)-dione, 1,1a,3',4',5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-hexadecahydro-5a,7a-dimethyl-, (1aR,5aR,5bS,7aS,8S,8aS,9a R,9bS,9cR,9dR)-"", 'Drospirenone', 'Drospirenone', '67392-87-4']"	366.219495	4.305900000000004	positive	mcedrug	pluskal_fda_drugs_5005_C3_id
LGCMKPRGGJRYGM-UHFFFAOYSA-N	LGCMKPRGGJRYGM	O=C(Nc1ccc(O)cc1)c1ccccc1O	O=C(Nc1ccc(O)cc1)c1ccccc1O	osalmid	"['osalmid', '526-18-1', '2-Hydroxy-N-(4-hydroxyphenyl)benzamide', 'Oxaphenamide', 'Osalmide', ""4'-Hydroxysalicylanilide"", 'Oxaphenamid', 'Salmidochol', 'Bilene', 'Oksafenamid', 'Auxobil', 'Dribazil', 'Enidran', 'Saryuurin', 'Driol', 'Driol-labaz', '2-Hydroxy-N-(4-hydroxyphenyl)-Benzamide', 'Bilocol', 'PHPS', 'Benzamide, 2-hydroxy-N-(4-hydroxyphenyl)-', ""p'-Hydroxysalicylanilide"", 'Hydroxyphenyl salicylamide', 'p-Hydroxyphenylsalicylamide', 'N-(4-Hydroxyphenyl)salicylamide', ""N'-Salicyloyl-p-aminophenol"", 'N-(p-Hydroxyphenyl)salicylamide', ""SALICYLANILIDE, 4'-HYDROXY-"", 'NSC 93960', 'L 1718', 'L-1718', 'NSC-93960', 'Oksafenamide', 'DTXSID0042244', ""Oxaphenamide;4'-Hydroxysalicylanilide"", 'NCGC00160580-01', 'Oxaphenamidum', '89741L759Z', 'Osalmid [INN:JAN]', 'Osalmida', 'Osalmidum', 'Osalmide [INN-French]', 'Osalmidum [INN-Latin]', 'Osalmida [INN-Spanish]', '2-Hydroxy-N-(4-Hydroxy Phenyl)Benzamide', 'EINECS 208-385-9', 'BRN 2941480', 'Jestmin', 'Kanochol', 'Yoshicol', 'Li Dan Feng', 'UNII-89741L759Z', 'N-salicoylaminophenol', 'Osalmid (JAN/INN)', 'OSALMID [INN]', 'OSALMID [JAN]', 'OSALMID [MI]', 'OSALMID [MART.]', 'WLN: QR BVMR DQ', 'OSALMID [WHO-DD]', '3-13-00-01137 (Beilstein Handbook Reference)', 'MLS006011715', 'SCHEMBL220088', 'CHEMBL389507', 'DTXCID8022244', 'CHEBI:31938', 'N-(p-Hydroxyphenyl)salicylanilide', 'LGCMKPRGGJRYGM-UHFFFAOYSA-N', 'HY-B2116', 'NSC93960', 'Tox21_111914', 'MFCD00020026', 's3641', 'AKOS008980445', 'AC-1737', 'CCG-266789', 'CS-6242', 'KS-5271', 'NCGC00160580-02', 'CAS-526-18-1', 'SMR004703438', 'WR 17456', '2-Hydroxy-N-(4-hydroxyphenyl)benzamide #', 'FT-0603451', 'NS00001303', '2-hydroxy-N-(4-hydroxyphenyl)benzamide;Osalmid', 'A18844', 'D01579', 'F14930', 'H-7210', 'EN300-7359305', 'SR-01000945010', 'Q-100981', 'SR-01000945010-1', 'Q27270017', 'Z69118312', '1-METHYL-3,4-DIHYDROSPIRO[CHROMENE-2,4-PIPERIDIN]-4-AMINEHYDROCHLORIDE', 'osalmid', 'Osalmid', '526-18-1']"	229.073893	0.9899599999999996	both	mcedrug	pluskal_fda_drugs_5005_C3_id
HDACQVRGBOVJII-JBDAPHQKSA-N	HDACQVRGBOVJII	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21	ramipril	['ramipril', '87333-19-5', 'Tritace', 'Altace', 'Ramace', 'Delix', 'Triatec', 'Carasel', 'Cardace', 'Vesdil', 'Acovil', 'Pramace', 'Hoe-498', 'Lostapres', 'Hytren', 'Ramiprilum', 'Ramiprilum [Latin]', 'Naprix', 'Ramipro', 'Unipril', 'HOE 498', 'Corpril', 'Ramipres', 'Ecator', 'Hopace', 'Quark', 'Altace (TN)', 'UNII-L35JN3I7SJ', 'L35JN3I7SJ', 'NSC-758933', 'CHEBI:8774', 'DTXSID8023551', 'C09AA05', 'MFCD00865775', 'CHEMBL1168', 'RAMIPRIL, (+)-', 'DTXCID203551', '(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid', 'HSDB 8393', 'Ramipril [USAN:USP:INN:BAN]', 'Ramipril-d3', 'Ramiprilum (Latin)', 'NSC 758933', '(2S,3aS,6aS)-1-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid, 1-ethyl ester', '(2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid', 'RAMIPRIL (MART.)', 'RAMIPRIL [MART.]', 'RAMIPRIL (USP-RS)', 'RAMIPRIL [USP-RS]', '(2S,3aS,6aS)-1-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)octahydrocyclopenta[b]pyrrole-2-carboxylic acid', '(2S,3As,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate', '(2S-(1(R*(R*)),2alpha,3abeta,6abeta))-1-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid', 'RAMIPRIL (EP MONOGRAPH)', 'RAMIPRIL [EP MONOGRAPH]', 'RAMIPRIL (USP MONOGRAPH)', 'RAMIPRIL [USP MONOGRAPH]', 'Ramipril (USAN:USP:INN:BAN)', 'HOE498', 'Ramipril (Altace)', '[2S,3aS,6aS]-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid', 'Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-, (2S,3aS,6aS)-', 'SMR000466386', 'Ramipril (USP/INN)', 'SR-05000001908', 'NCGC00016955-01', '(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid', '(2S,3aS,6aS)-1-[(S)-N-[(S)-1-Carboxy-3-phenylpropyl]alanyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid, 1-ethyl ester', 'CYCLOPENTA(B)PYRROLE-2-CARBOXYLIC ACID, 1-((2S)-2-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)OCTAHYDRO-, (2S,3AS,6AS)-', 'CAS-87333-19-5', '(2S,3aS,6aS)-1-((S)-N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)alanyl)octahydrocyclopenta(b)pyrrol-2-carbonsaeure', 'Spectrum_001958', 'RAMIPRIL [USAN]', 'RAMIPRIL [INN]', 'RAMIPRIL [JAN]', 'RAMIPRIL [MI]', 'RAMIPRIL [VANDF]', 'Spectrum3_001794', 'Spectrum4_001269', 'Spectrum5_001721', 'RAMIPRIL [WHO-DD]', 'SCHEMBL16059', 'BSPBio_003347', 'KBioGR_001858', 'KBioSS_002512', '(2S,3aS,6aS)-1-((S)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)octahydrocyclopenta[b]pyrrole-2-carboxylic acid', '(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-cyclopenta[b]pyrrole-2-carboxylic acid', 'Cyclopenta(b)pyrrole-2-carboxylic acid, 1-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydro-, (2S-(1(R*(R*)),2alpha,3abeta,6abeta))-', 'MLS000759523', 'MLS001216547', 'MLS001423965', 'N-(1S-carboethoxy-3-phenylpropyl)-S-alanyl-cis,endo-2-azabicyclo[3.3.0]octane-3S-carboxylic Acid', 'BIDD:GT0803', 'SPECTRUM1505214', 'RAMIPRIL [ORANGE BOOK]', 'GTPL6339', 'Ramipril, >=98% (HPLC)', 'KBio2_002504', 'KBio2_005072', 'KBio2_007640', 'KBio3_002849', 'NPD2431', 'HDACQVRGBOVJII-JBDAPHQKSA-N', 'HMS2051E04', 'HMS2090L11', 'HMS2093M10', 'HMS2231M05', 'HMS3259J07', 'HMS3715M16', 'Pharmakon1600-01505214', 'CYCLOPENTA(B)PYRROLE-2-CARBOXYLIC ACID, 1-(2-((1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)OCTAHYDRO-, (2S-(1(R*(R*)),2.ALPHA.,3A.BETA.,6A.BETA.))-', 'HY-B0279', 'Ramipril (1.0 mg/mL in Methanol)', 'Tox21_110708', 'BDBM50084681', 'NSC758933', 's1793', 'AKOS005622534', 'Tox21_110708_1', 'AC-1347', 'CCG-100833', 'DB00178', 'KS-1103', 'NC00083', 'NC00627', 'NCGC00178127-01', 'NCGC00178127-02', '(2S,3aS,6aS)-1-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl) octahydrocyclopenta[b]pyrrole-2-carboxylic acid', '(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-ethoxycarbonyl-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid', 'BR164319', 'SBI-0206728.P001', 'NS00004700', 'R0219', 'D00421', 'EN300-118695', 'AB00698339-07', 'AB00698339-08', 'AB00698339_09', 'AB00698339_10', 'Q412666', 'SR-05000001908-1', 'SR-05000001908-2', 'Ramipril, British Pharmacopoeia (BP) Reference Standard', 'Ramipril, European Pharmacopoeia (EP) Reference Standard', 'Z1515381509', 'Ramipril, United States Pharmacopeia (USP) Reference Standard', 'Ramipril, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[d]pyrrole-2-carboxylic acid', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-octahydro-cyclopenta[b]pyrrole-2-carboxylic acid(Ramipril)', '1-[2-(1-ethoxycarbonyl-3-phenylpropylamino)propionyl]octahydrocyclopenta[b]- pyrrole-2-carboxylic acid', '1028843-43-7', 'ramipril', 'Ramipril', '87333-19-5']	416.231122	2.3284899999999995	both	mcedrug	pluskal_fda_drugs_5005_C3_id
AZSRSNUQCUDCGG-UHFFFAOYSA-N	AZSRSNUQCUDCGG	C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	Mobocertinib	['Mobocertinib', '1847461-43-1', 'TAK-788', 'AP32788', 'TAK788', 'AP-32788', 'Exkivity', 'Mobocertinib [INN]', '39HBQ4A67L', 'Mobocertinib [USAN]', 'propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate', 'Mobocertinib(TAK-788)', 'UNII-39HBQ4A67L', 'Isopropyl 2-((5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenyl)amino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', '1-Methylethyl 2-[[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]amino]-4-(1-methyl-1H-indol-3-yl)-5-pyrimidinecarboxylate', '5-Pyrimidinecarboxylic acid, 2-((4-((2-(dimethylamino)ethyl)methylamino)-2-methoxy-5-((1-oxo-2-propen-1-yl)amino)phenyl)amino)-4-(1-methyl-1H-indol-3-yl)-, 1-methylethyl ester', 'Propan-2-yl 2-(5-(acryloylamino)-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyanilino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', 'example 94 (WO2015195228A1)', 'example 94 [WO2015195228A1]', 'propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', 'Mobocertinib (TAK788)', 'Mobocertinib [USAN:INN]', 'MOBOCERTINIB [WHO-DD]', 'CHEMBL4650319', 'SCHEMBL17373133', 'GTPL10468', 'TAK 788', 'BDBM368374', 'DTXSID201336749', 'EGFR/HER2 Inhibitor TAK-788', 'BCP31045', 'EX-A3392', 'US10227342, Example 10', 'XYC46143', 'MFCD32669806', 'NSC825519', 's6813', 'TAK-788;AP32788', 'WHO 11183', 'AKOS040759315', 'AT30193', 'NSC-825519', 'AC-36436', 'AP 32788', 'MS-30474', 'HY-135815', 'CS-0114256', 'D81621', 'A934607', 'TAK-788;TAK 788; TAK788; AP32788; AP-32788; AP 32788', 'Isopropyl 2-(5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenylamino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', 'Mobocertinib succinate', '2389149-74-8', 'Mobocertinib (succinate)', 'TAK-788 succinate', 'AP32788 succinate', 'AP-32788 succinate', '53QIA92ZEE', 'UNII-53QIA92ZEE', 'Propan-2-yl 2-(5-(acryloylamino)-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyanilino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate succinate', 'butanedioic acid;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate', '788Succinic acid', 'TAK788 Succinate', 'TAK 788 Succinate', 'AP 32788 Succinate', 'Mobocertinib (succinate)?', 'CHEMBL4802239', 'SCHEMBL25406916', 'WLZ3772', 'GLXC-25145', 'BCP33315', 'EX-A3982', 'MOBOCERTINIB SUCCINATE [JAN]', 'AT30194', 'HY-135815A', 'MOBOCERTINIB SUCCINATE [WHO-DD]', 'MS-31177', 'TAK-788 succinate; AP32788 succinate', 'MOBOCERTINIB SUCCINATE [ORANGE BOOK]', 'CS-0114257', 'isopropyl 2-((5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenyl)amino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate succinic acid', 'Propan-2-yl 2-(4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxy-5-(prop-2-enamido)anilino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate monosuccinate', 'Propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate Succinate', 'TAK-788 succinate; AP32788 succinate;TAK 788 succinate; AP 32788 succinate;TAK788 succinate; AP-32788 succinate', 'Mobocertinib', 'Mobocertinib (succinate)', '2389149-74-8']	585.306353	2.2270000000000003	positive	mcedrug	pluskal_fda_drugs_5005_C3_id
ZXIBCJHYVWYIKI-PZJWPPBQSA-N	ZXIBCJHYVWYIKI	CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1	CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1	Ximelagatran	"['Ximelagatran', 'XIMELAGATRAN [MI]', '192939-46-1', '49HFB70472', ""ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate"", 'H 376/95', 'H-376/95', 'XIMELAGATRAN [INN]', 'XIMELAGATRAN [JAN]', 'XIMELAGATRAN [USAN]', 'XIMELAGATRAN [VANDF]', 'XIMELAGATRAN [MART.]', 'XIMELAGATRAN [WHO-DD]', 'Glycine, N-[(1R)-1-cyclohexyl-2-[(2S)-2-[[[[4-[(hydroxyamino)iminomethyl]phenyl]methyl]amino]carbonyl]-1-azetidinyl]-2-oxoethyl]-, ethyl ester', 'ethyl ((R)-1-cyclohexyl-2-((S)-2-((4-((E)-(2-hydroxyhydrazono)methyl)benzyl)carbamoyl)azetidin-1-yl)-2-oxoethyl)glycinate', 'ethyl 2-((R)-1-cyclohexyl-2-((S)-2-(4-(N-hydroxycarbamimidoyl)benzylcarbamoyl)azetidin-1-yl)-2-oxoethylamino)acetate', 'Exanta', 'H 37695', 'DTXSID5049075', 'H 376-95', 'NCGC00183598-01', 'Exarta', 'xi-melagatran', ""ethyl ((R)-1-cyclohexyl-2-((S)-2-((4-((Z)-N'-hydroxycarbamimidoyl)benzyl)carbamoyl)azetidin-1-yl)-2-oxoethyl)glycinate"", 'Ximelagatran [USAN:INN]', 'Exanta (proposed)', '1243838-77-8', ""ethyl 2-[[(1R)-1-cyclohexyl-2- [(2S)-2-[[4-(N'-hydroxycarbamimidoyl) phenyl]methylcarbamoyl]azetidin-1-yl]- 2-oxo-ethyl]amino]acetate"", 'ethyl 2-{[(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl]amino}acetate', 'Exanta (TN)', 'ximelagatranum', 'Ximelagatran (JAN/USAN/INN)', 'UNII-49HFB70472', 'H 376 95', 'Glycine, N-((1)1-cyclohexyl-2-((2)-((((4-(amino(hydroxyimino)methyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)2-oxoethyl)-, ethyl ester', 'Glycine, N-((1)1-cyclohexyl-2-((2)-((((4-(amino(hydroxyimino)methyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)2-oxoethyl)-ethyl ester', 'ximelagatran (oxime form)', 'SCHEMBL4845', 'SCHEMBL4846', 'Ethyl (((1R)-1-cyclohexyl-2-((2S)-2-((4-(hydroxycarbamimidoyl)benzyl)carbamoyl)azetidin-1-yl-2-oxoethyl)amino)acetate', 'Glycine, N-((1R)-1-cyclohexyl-2-((2S)-2-((((4-((hydroxyamino)iminomethyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)-2-oxoethyl)-, ester ester', 'Glycine, N-((1R)-1-cyclohexyl-2-((2S)-2-((((4-(hydroxyamino)iminomethyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)-2-oxoethyl)-, ethyl ester', 'glycine, N-((1R)1-cyclohexyl-2-((2S)-((((4-(amino(hydroxyimino)methyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)2-oxoethyl)-ethyl ester', 'SCHEMBL8039753', 'DTXCID5029001', 'ximelagatran (hydroxylamine form)', 'CHEBI:136702', 'Tox21_113633', 'AKOS040742831', 'DB04898', 'NCGC00183598-02', ""ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate"", 'HY-10787', 'MS-28784', 'CAS-192939-46-1', 'CS-0002822', 'NS00004027', 'D01981', 'A880297', 'EN300-22104206', 'J-012490', 'ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate', ""ethyl 2-{[(1R)-1-cyclohexyl-2-[(2S)-2-[({4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]amino}acetate"", ""ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N'-hydroxycarbamimidoyl)benzyl]carbamoyl}azetidin-1-yl]-2-oxoethyl}glycinate"", 'Ximelagatran', 'Ximelagatran', '192939-46-1']"	473.263819	0.9903800000000031	both	mcedrug	pluskal_fda_drugs_5005_C3_id
VDOSWXIDETXFET-UHFFFAOYSA-N	VDOSWXIDETXFET	Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O	Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O	afloqualone	['afloqualone', '56287-74-2', 'Arofuto', '4(3H)-Quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-', 'Airomate', 'HQ-495', '6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one', 'CO4U2C8ORZ', '6-amino-2-(fluoromethyl)-3-(o-tolyl)quinazolin-4(3H)-one', 'DTXSID5022562', '6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-4(3H)-Quinazolinone', '6-Amino-2-(fluoromethyl)-3-o-tolyl-4(3H)-quinazolinone', 'Afloqualon', '6-amino-2-(fluoromethyl)-3-o-tolylquinazolin-4(3H)-one', 'Afloqualona', 'Afloqualonum', 'Afloqualone [INN:JAN]', 'Afloqualonum [INN-Latin]', 'Afloqualona [INN-Spanish]', 'C16H14FN3O', 'UNII-CO4U2C8ORZ', 'HQ 495', 'BRN 0819769', 'Airomate (TN)', '6-Amino-2-(fluoromethyl)-3-o-tolyl-4(3H)-chinazolinon', '6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)-quinazolin-4-one', 'AFLOQUALONE [MI]', '6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4(3H)-one', 'AFLOQUALONE [INN]', 'AFLOQUALONE [JAN]', '6-Amino-3,4-dihydro-2-fluoromethyl-3-(2-methylphenyl)-4-chinazolinon', 'Afloqualone (JP17/INN)', 'AFLOQUALONE [MART.]', 'AFLOQUALONE [WHO-DD]', 'MLS006010086', 'SCHEMBL400184', 'DTXCID802562', 'CHEMBL2105918', 'CHEBI:31177', 'VDOSWXIDETXFET-UHFFFAOYSA-N', '6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-4-quinazolinone', 'HMS3885G19', 'BCP13264', 'HY-B1833', 'Tox21_112447', 'MFCD00867693', 's3663', 'AKOS015842375', 'AC-1608', 'CCG-267278', 'CS-5009', 'NCGC00167443-02', 'AS-11726', 'SMR004701231', 'CAS-56287-74-2', 'FT-0653844', 'NS00097760', 'D01638', 'D95096', 'A830986', 'Q4689289', '2-fluoromethyl-3-(o-tolyl)-6-amino-4(3H)-quinazolinone', '6-azanyl-2-(fluoranylmethyl)-3-(2-methylphenyl)quinazolin-4-one', 'afloqualone', 'Afloqualone', '56287-74-2']	283.11209	2.53725	positive	mcedrug	pluskal_fda_drugs_5005_C3_id
KXDROGADUISDGY-UHFFFAOYSA-N	KXDROGADUISDGY	NC(=NCc1ccccc1)NC(=O)c1c(N)nc(N)c(Cl)n1	NC(=NCc1ccccc1)NC(=O)c1c(N)nc(N)c(Cl)n1	Benzamil	"['Benzamil', '2898-76-2', 'Benzylamiloride', '3,5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide', 'N-(N-Benzylamidino)-3,5-diamino-6-chloropyrazine carboxamide', ""3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide"", 'GNF-Pf-192', 'CHEMBL212579', 'CHEBI:34558', '04659UUJ94', 'N-(benzylamidino)-3,5-diamino-6-chloropyrazinecarboxamide', 'BenzamilHCl', 'UNII-04659UUJ94', 'Prestwick0_000657', 'Prestwick1_000657', 'Prestwick2_000657', 'Prestwick3_000657', 'Spectrum3_001823', 'Lopac-B-2417', 'BENZAMILHYDROCHLORIDE', '3,5-Diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)pyrazinecarboxamide', 'Lopac0_000211', 'BSPBio_000693', 'BSPBio_001580', 'BSPBio_003465', 'KBioGR_000300', 'KBioSS_000300', 'DivK1c_001001', 'SCHEMBL412783', 'SPBio_002614', 'BPBio1_000763', 'GTPL4145', 'BDBM81819', 'KBio1_001001', 'KBio2_000300', 'KBio2_002868', 'KBio2_005436', 'KBio3_000599', 'KBio3_000600', 'KBio3_002969', 'DTXSID90183179', 'NINDS_001001', 'Bio1_000361', 'Bio1_000850', 'Bio1_001339', 'Bio2_000300', 'Bio2_000780', 'HMS1361O22', 'HMS1791O22', 'HMS1989O22', 'HMS2090F10', 'AMY40931', 'BCP29493', 'EX-A4167', 'HY-B1546', 'AKOS027382092', 'CCG-204306', 'NSC_108107', 'SDCCGSBI-0050199.P002', 'IDI1_001001', 'IDI1_034050', 'Pyrazinecarboxamide, 3,5-diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)-', 'SMP1_000301', 'NCGC00015147-01', 'NCGC00015147-02', 'NCGC00015147-03', 'NCGC00015147-04', 'NCGC00015147-05', 'NCGC00015147-06', 'NCGC00015147-07', 'NCGC00015147-08', 'NCGC00015147-09', 'NCGC00015147-11', 'NCGC00162093-01', 'NCGC00162093-02', 'NCGC00162093-03', 'NCGC00162093-04', 'Benzyl Amiloride;161804-20-2(HCl)', 'TS-09152', 'CAS-2898-76-2', 'CAS_1937-37-7', 'CS-0013409', 'Q4890749', 'BRD-K87158025-001-01-6', 'BRD-K87158025-003-01-2', 'BRD-K97688263-001-02-9', 'BRD-K97688263-003-04-1', ""3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloro-pyrazine-2-carboxamide"", '(NE)-3,5-diamino-N-[amino-(benzylamino)methylene]-6-chloro-pyrazine-2-carboxamide', '2-PYRAZINECARBOXAMIDE, 3,5-DIAMINO-6-CHLORO-N-(IMINO((PHENYLMETHYL)AMINO)METHYL)-', '3,5-diamino-6-chloro-N-{amino[(phenyl-methyl)amino]-methylene}pyrazinecarboxamide', 'Pyrazinecarboxamide,3,5-diamino-6-chloro-N-[imino[(phenylmethyl)amino]methyl]-', '2-Pyrazinecarboxamide, 3,5-diamino-N-[(1E)-amino[(phenylmethyl)amino]methylene]-6-chloro-, monohydrochloride', 'Benzamil (hydrochloride)', '161804-20-2', 'Benzamil', 'Benzamil (hydrochloride)', '161804-20-2']"	319.094836	-0.3315399999999996	both	mcedrug	pluskal_fda_drugs_5005_C3_id
JNODQFNWMXFMEV-UHFFFAOYSA-N	JNODQFNWMXFMEV	Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1	Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1	Dimebolin	['Dimebolin', 'Latrepirdine', '3613-73-8', 'Dimebon', 'Dimebone', '2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole', '2,8-Dimethyl-5-(2-(6-methylpyridin-3-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', 'CHEMBL589390', 'OD9237K1Z6', 'Dimeboline', 'PF-01913539', 'Preparation 84', '2,3,4,5-Tetrahydro-2,8-dimethyl-5-(2-(6-methyl-3-pyridyl)ethyl)-1H-pyrido(4,3-b)indole', '2,3,4,5-Tetrahydro-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-1H-pyrido[4,3-b]indole', '2,8-Dimethyl-5-[2-(6-methyl-pyridin-3-yl)-ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', 'SMR001317776', 'Latrepirdine [USAN]', 'Latrepirdine [USAN:INN]', 'BRN 0622478', 'UNII-OD9237K1Z6', '2,3,4,5-tetrahydro-2,8-dimethyl-5-[2-(6-methyl-3-pyridyl)ethyl]-1H-pyrido[4,3-b]indole', '2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', 'DIMEBOLIN [MI]', 'Latrepirdine (USAN/INN)', 'LATREPIRDINE [INN]', 'LATREPIRDINE [MART.]', 'MLS002264475', 'MLS006013366', 'LATREPIRDINE [WHO-DD]', 'SCHEMBL292354', 'LATREPIRDINE HYDROCHLORIDE', 'CHEBI:92976', 'DTXSID20189705', 'BCPP000257', 'HMS2200M23', 'HMS3327A20', 'BCP02189', 'EX-A1498', 'BDBM50305261', 'MFCD00387540', 'AKOS005146217', 'AC-5146', 'BCP9000611', 'DB11725', '1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2,8-dimethyl-5-(2-(6-methyl-3-pyridyl)ethyl)-', 'NCGC00182554-01', 'NCGC00182554-02', 'NCGC00182554-04', 'AS-35091', 'NS00070385', 'D09917', 'Q408580', 'J-520335', '9-(2-(2-Methyl-5-pyridyl)ethyl)-3,6-dimethyl-1,2,3,4-tetrahydro-.gamma.-carboline', '1H-PYRIDO(4,3-B)INDOLE, 2,3,4,5-TETRAHYDRO-2,8-DIMETHYL-5-(2-(6-METHYL-3-PYRIDINYL)ETHYL)-', '2,8-Dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', '2,8-Dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole #', '5-(2-{2,8-DIMETHYL-1H,2H,3H,4H,5H-PYRIDO[4,3-B]INDOL-5-YL}ETHYL)-2-METHYLPYRIDINE', 'Latrepirdine (dihydrochloride)', '97657-92-6', 'Dimebolin', 'Latrepirdine (dihydrochloride)', '97657-92-6']	319.204848	3.181770000000002	positive	mcedrug	pluskal_fda_drugs_5005_C4_id
BNRNXUUZRGQAQC-UHFFFAOYSA-N	BNRNXUUZRGQAQC	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O	Sildenafil (citrate)	['Sildenafil (citrate)', '171599-83-0', 'Sildenafil (citrate)', 'Sildenafil (citrate)', '171599-83-0']	474.204924	1.0772200000000005	both	mcedrug	pluskal_fda_drugs_5005_C4_id
ZJVFLBOZORBYFE-UHFFFAOYSA-N	ZJVFLBOZORBYFE	CC(C)C(=O)c1c2ccccn2nc1C(C)C	CC(C)C(=O)c1c2ccccn2nc1C(C)C	ibudilast	['ibudilast', '50847-11-5', 'Ketas', 'KC-404', 'MN-166', 'Ibudilastum', 'Ke Tas', 'Ibudilastum [Latin]', 'AV-411', 'Ibudilast [INN:JAN]', 'Eyevinal', 'Ketas (TN)', '1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one', '2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one', '3-Isobutyryl-2-isopropylpyrazolo[1,5-a]pyridine', 'UNII-M0TTH61XC5', 'AV411', '3-Isobutyryl-2-isopropylpyrazolo(1,5-a)pyridine', 'Tocris-1694', '1-Propanone, 2-methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]-', 'Lopac-I-0157', '2-Isopropyl-3-isobutyrylpyrazolo(1,5-a)pyridine', 'MFCD00864808', 'M0TTH61XC5', 'CHEMBL19449', 'KC-404;AV-411;MN-166', 'DTXSID7049007', '2-Methyl-1-[2-(Propan-2-Yl)pyrazolo[1,5-A]pyridin-3-Yl]propan-1-One', 'NCGC00015542-05', '1-Propanone, 2-methyl-1-(2-(1-methylethyl)pyrazolo(1,5-a)pyridin-3-yl)-', '2-isopropyl-3-isobutyrylpyrazolo[1,5-a]pyridine', 'DTXCID2028933', 'Ibudilast (JAN/INN)', 'AV 411', 'CAS-50847-11-5', 'SR-01000075927', 'BRN 0656579', 'Pinatos', 'I0157_SIGMA', '1-(2-Isopropylpyrazolo(1,5-a)pyridin-3-yl)-2-methyl-1-propanone', 'Ibudilast,(S)', 'Pyrazolo(1,5-a)pyridine, 3-isobutyryl-2-isopropyl-', 'IBUDILAST [INN]', 'IBUDILAST [JAN]', 'IBUDILAST [MI]', 'Ibudilast (JP17/INN)', 'IBUDILAST [MART.]', 'I 0157', 'IBUDILAST [WHO-DD]', 'Lopac0_000599', 'SCHEMBL30390', '5-24-03-00396 (Beilstein Handbook Reference)', 'MLS000862198', 'GTPL7399', 'CHEBI:31684', 'ZJVFLBOZORBYFE-UHFFFAOYSA-N', 'BCPP000209', 'HMS2089B21', 'HMS2233H08', 'HMS3261H20', 'HMS3268O11', 'HMS3374P02', 'HMS3412B20', 'HMS3676B20', 'HMS3715L09', 'HMS3886M03', 'BCP02335', 'HY-B0763', 'Tox21_113503', 'Tox21_500599', 'BDBM50240404', 's4837', 'Ibudilast, >=99% (HPLC), solid', '2-Methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl] 1-propanone', 'AKOS015895123', 'Tox21_113503_1', 'AC-1044', 'BCP9000768', 'CCG-204688', 'DB05266', 'LP00599', 'SB19092', 'SDCCGSBI-0050581.P002', 'NCGC00015542-01', 'NCGC00015542-02', 'NCGC00015542-03', 'NCGC00015542-04', 'NCGC00015542-06', 'NCGC00015542-07', 'NCGC00015542-17', 'NCGC00025261-01', 'NCGC00025261-02', 'NCGC00025261-03', 'NCGC00025261-04', 'NCGC00261284-01', 'SMR000326961', 'SY051343', 'EU-0100599', 'FT-0654591', 'FT-0670255', 'I0740', 'NS00068102', 'D01385', 'F20666', 'AB00698306-06', '3-Isobutyryl-2-isopropyl-Pyrazolo(1,5-a)pyridine', 'A828320', 'EN300-18563279', 'H-20256', 'L003042', 'Q261167', 'J-512714', 'SR-01000075927-1', 'SR-01000075927-3', 'SR-01000075927-6', 'BRD-K16444452-001-03-4', 'Z2588063484', '1-(2-isopropylH-pyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one', '1-(2-Isopropyl-pyrazolo[1,5-a]pyridin-3-yl)-2-methyl-propan-1-one', '1-(2-Isopropyl-pyrazolo[1,5-alpha]pyridin-3-yl)-2-methyl-propan-1-one', '1-(2-isopropylpyrazolo[1,5-alpha]pyridin-3-yl)-2-methylpropan-1-one', '2-methyl-1-(2-propan-2-yl-3-pyrazolo[1,5-a]pyridinyl)-1-propanone', '2-methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]-1-propanone', '(Ibudilast)1-(2-Isopropyl-pyrazolo[1,5-a]pyridin-3-yl)-2-methyl-propan-1-one', '1-(2-ISOPROPYLPYRAZOLO(1,5-.ALPHA.)PYRIDIN-3-YL)-2-METHYL-1-PROPANONE', '1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one (Ibudilast)', 'AVL', 'ibudilast', 'Ibudilast', '50847-11-5']	230.141913	2.972770000000001	positive	mcedrug	pluskal_fda_drugs_5005_C4_id
UWKQSNNFCGGAFS-XIFFEERXSA-N	UWKQSNNFCGGAFS	CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	irinotecan	"['irinotecan', '97682-44-5', '(+)-Irinotecan', 'Camptosar', 'Irinotecanum', 'Biotecan', 'Irinophore C', 'Irinotecan lactone', 'Irinotecan mylan', 'Irinotecanum [INN-Latin]', 'Campto', 'CPT-11', 'Irinotecan Free base', ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", 'HSDB 7607', 'Irinotecan (INN)', 'NSC-728073', 'CHEBI:80630', 'CHEMBL481', 'UNII-7673326042', 'DTXSID1041051', '97682-44-5 (Free base)', 'NSC728073', 'NSC 728073', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE"", 'IRINOTECAN [INN]', 'Irinotecanum (INN-Latin)', 'Irinotecan [INN:BAN]', ""(1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12-14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, (S)-"", ""1,4'-Bipiperidine-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester"", 'CPT-11 hydrochloride;Camptothecin 11 hydrochloride', 'Irrinotecan', 'Biotecan (TN)', 'MFCD00866307', ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl (1,4'-bipiperidine)-1'-carboxylate"", ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", ""1,4'-bipiperidine-1'-carboxylic acid (s)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", 'IRINOTECAN [MI]', 'IRINOTECAN [HSDB]', 'IRINOTECAN [VANDF]', 'SCHEMBL4034', 'IRINOTECAN [WHO-DD]', 'IRINOTECAN; CPT-11', 'BSPBio_002346', 'GTPL6823', 'DTXCID9021051', 'AMY4227', 'L01XX19', '1u65', 'UWKQSNNFCGGAFS-XIFFEERXSA-N', 'BCP02860', 'BDBM50128267', 's1198', 'AKOS015894969', 'AB07527', 'AC-7469', 'BCP9000793', 'CS-1138', 'DB00762', 'NCGC00178697-02', 'NCGC00178697-05', ""(1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", '(4S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-4,12-dihydro-1H-pyrano[3,4-f]quinolino[2,3-a]indolizin-9-yl 4-piperidylpiperidinecarboxylate', 'AS-14323', 'HY-16562', 'NCI60_005051', 'NS00004943', 'D08086', 'EN300-708800', 'AB00698464-07', 'AB00698464-09', 'AB00698464-10', 'AB00698464-11', 'AB00698464_12', 'AB00698464_13', 'AB00698464_14', 'A845740', 'Q412197', 'BRD-K08547377-003-02-4', '(diethyl-hydroxy-dioxo-[?]yl) 4-(1-piperidyl)piperidine-1-carboxylate', '3-tert-Butoxycarbonylamino-5-(4-fluorophenyl)thiophene-2-carboxylicacid', ""(+)-7-ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate"", '2-methoxy-5-[2-(3-sulfophenyl)-5-(4-sulfophenyl)pyrylium-4-yl]benzenesulfonic acid', ""(+)-(4S)-4,11-diethyl-4-hydroxy-9-((4-piperidino-piperidino)carbonyloxy)-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinol-3,14,(4H,12H)-dione"", ""(1,4'-bipiperidine)-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", ""(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate"", '(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3'',4'':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4''-BIPIPERIDINE-1''-CARBOXYLATE"", ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl[1,4'-bipiperidine]-1'-carboxylate"", '[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate', ""[1,4'']bipiperidinyl-1''-carboxylic acid (S)-4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", ""[1,4'']Bipiperidinyl-1''-carboxylic acid 4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", 'irinotecan', 'Irinotecan', '97682-44-5']"	586.279135	3.5013000000000023	positive	mcedrug	pluskal_fda_drugs_5005_C4_id
JGWRKYUXBBNENE-UHFFFAOYSA-N	JGWRKYUXBBNENE	FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1	FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1	Pexidartinib	"['Pexidartinib', '1029044-16-3', 'PLX3397', 'PLX-3397', 'Turalio', 'Pexidartinib (PLX3397)', 'CML-261', 'Pexidartinib [INN]', 'pexidartinibum', 'UNII-6783M2LV5X', 'Pexidartinib [USAN]', '6783M2LV5X', '5-((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine', 'CHEMBL3813873', 'CHEBI:145373', 'MFCD28900745', '3-Pyridinemethanamine, N-(5-((5-chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-2-pyridinyl)-6-(trifluoromethyl)-', '5-[(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-{[6-(Trifluoromethyl)pyridin-3-Yl]methyl}pyridin-2-Amine', '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine', '5-((5-CHLORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL)-N-((6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHYL)PYRIDIN-2-AMINE', '5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine', 'PEXIDARTINIB [MI]', 'Pexidartinib(PLX3397)', 'Pexidartinib (USAN/INN)', 'Pexidartinib [USAN:INN]', 'PEXIDARTINIB [WHO-DD]', 'GTPL8710', 'SCHEMBL1267310', 'EX-A589', 'JGWRKYUXBBNENE-UHFFFAOYSA-N', 'DTXSID301026482', 'HMS3886D19', 'BCP15183', 'PLX 3397', 'BDBM50177716', 'NSC789300', 'NSC793434', 'NSC800843', 's7818', 'AKOS026750359', 'CCG-268862', 'DB12978', 'NSC-789300', 'NSC-793434', 'NSC-800843', 'SB19178', 'NCGC00480774-01', 'NCGC00480774-06', 'AC-30300', 'AS-74915', 'HY-16749', 'SY047897', 'FT-0699505', 'NS00073377', 'PLX 3397;PLX3397;PL-X3397', 'D11270', 'A856116', 'EN300-20611078', 'J-690008', 'Q25100640', 'B0084-470807', ""2(S)-Amino-3-(4-{2-amino-6-[2,2,2-trifluoro-1-(3'-fluoro-biphenyl-4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid hydrochloride"", '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridyl]methyl]pyridin-2-amine', '5-[[5-Chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-2-[[[6-(trifluoromethyl)-3-pyridyl]methyl]amino]pyridine', 'N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine', 'N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine;Pexidartinib', 'Pexidartinib hydrochloride', '2040295-03-0', 'PLX3397 HCl', 'Pexidartinib HCl', 'YS6WAI3XN7', 'UNII-YS6WAI3XN7', 'Pexidartinib (hydrochloride)', 'FP-113', 'PLX-3397 HCL', 'Pexidartinib hydrochloride [USAN]', 'PLX3397 HYDROCHLORIDE', 'PLX-3397 HYDROCHLORIDE', '(5-(5-Chloro-1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-pyridin-2-yl)-(6-trifluoromethyl-pyridin-3-ylmethyl)-amine hydrochloride salt', '2040295-03-0 (HCl)', '5-((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine hydrochloride', 'Pexidartinib hydrochloride (USAN)', '5-((5-CHLORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL)-N-((6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHYL)PYRIDIN-2-AMINE HYDROCHLORIDE', '5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine hydrochloride;5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine hydrochloride', '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine;hydrochloride', 'Turalio (TN)', 'Pexidartinib Monohydrochloride', 'Pexidartinib Hydrochloride Salt', 'CHEMBL3989973', 'SCHEMBL18207396', 'CJLUYLRKLUYCEK-UHFFFAOYSA-N', 'DTXSID001026483', 'BCP29551', 'EX-A3546', 'HY-16749A', 'PEXIDARTINIB HYDROCHLORIDE [JAN]', 'AC-36915', 'MS-28261', 'Pexidartinib hydrochloride (PLX-3397)?', 'PEXIDARTINIB HYDROCHLORIDE [WHO-DD]', 'CS-0092634', 'D11271', 'PEXIDARTINIB HYDROCHLORIDE [ORANGE BOOK]', '5((5-Chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3yl)methyl)pyridin-2-amine Monohydrochloride', '5-((5-Chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine monohydrochloride', '5-[(5-chloro-1H-pyrrolo[2, 3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine;hydrochloride', 'PLX 3397 HCl;PLX-3397 HCl;Pexidartinib HCl;Pexidartinib hydrochloride;PLX-3397 hydrochloride', 'Pexidartinib', 'Pexidartinib (hydrochloride)', '2040295-03-0']"	417.096808	4.200130000000002	both	mcedrug	pluskal_fda_drugs_5005_C4_id
UIEATEWHFDRYRU-UHFFFAOYSA-N	UIEATEWHFDRYRU	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	bepridil	['bepridil', '64706-54-3', 'Bepadin', 'N-Benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)aniline', 'C24H34N2O', 'N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline', 'Bepridil free base', 'Bepridil (INN)', 'CHEBI:3061', 'DTXSID3022663', '755BO701MA', 'N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline', '64706-54-3 (free base)', 'NCGC00015155-03', 'BEPRIDIL [INN]', 'N-Benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]aniline hydrochloride', 'DTXCID402663', 'Org 5730', 'Bepadin (TN)', '(+/-)-Bepridil;Org 5730; dl-Bepridil', 'CAS-64706-54-3', 'Bepridil [INN:BAN]', 'UNII-755BO701MA', 'beta-((2-Methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-1-pyrrolidineethanamine', 'Spectrum_001745', 'Bepridil hydrochloride monohydrate/bepridil', 'BEPRIDIL [MI]', 'BEPRIDIL [VANDF]', 'Prestwick0_000368', 'Prestwick1_000368', 'Prestwick2_000368', 'Prestwick3_000368', 'Spectrum2_000901', 'Spectrum3_000747', 'Spectrum4_000797', 'Spectrum5_000978', 'BEPRIDIL [WHO-DD]', '1-Pyrrolidineethanamine, beta-((2-methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-', 'CHEMBL1008', 'Lopac0_000222', 'SCHEMBL34412', 'BSPBio_000495', 'BSPBio_001301', 'BSPBio_002334', 'KBioGR_000021', 'KBioGR_001274', 'KBioSS_000021', 'KBioSS_002225', 'cid_50088', 'DivK1c_000110', 'SPBio_000742', 'SPBio_002416', 'BPBio1_000545', 'GTPL2337', 'BCBcMAP01_000130', 'BDBM78577', 'KBio1_000110', 'KBio2_000021', 'KBio2_002225', 'KBio2_002589', 'KBio2_004793', 'KBio2_005157', 'KBio2_007361', 'KBio3_000041', 'KBio3_000042', 'KBio3_001554', 'NINDS_000110', 'Bio1_000388', 'Bio1_000877', 'Bio1_001366', 'Bio2_000021', 'Bio2_000501', 'HMS1361B03', 'HMS1791B03', 'HMS1989B03', 'HMS2089C05', 'Tox21 110089', 'Tox21_110089', 'HSCI1_000377', 'MFCD00868313', '()-Bepridil;Org 5730; dl-Bepridil', 'AKOS015962267', 'N-{3-[(2-methylpropyl)oxy]-2-pyrrolidin-1-ylpropyl}-N-(phenylmethyl)aniline', 'Tox21_110089_1', 'CCG-204317', 'DB01244', 'SDCCGSBI-0050210.P003', 'IDI1_000110', 'IDI1_033771', 'NCGC00015155-02', 'NCGC00015155-04', 'NCGC00015155-05', 'NCGC00015155-06', 'NCGC00015155-07', 'NCGC00015155-08', 'NCGC00015155-11', 'NCGC00015155-13', 'NCGC00015155-19', 'NCGC00162097-01', 'NCGC00162097-02', 'NCGC00162097-03', 'NCGC00162097-04', '864868-68-8', 'AC-16059', 'HY-16952', 'AB00053643', 'CS-0013008', 'NS00002270', 'C06847', 'D07520', 'AB00053643-14', 'AB00053643_15', 'EN300-22786142', 'Q4890934', 'BRD-A91008255-001-02-8', 'BRD-A91008255-003-16-4', 'N-benzyl-N-(3-isobutoxy-2-pyrrolidin-1-yl-propyl)aniline', 'benzyl-(3-isobutoxy-2-pyrrolidino-propyl)-phenyl-amine;hydrochloride', '1-(2-(N-BENZYLANILINO)-1-(ISOBUTOXYMETHYL)ETHYL)-PYRROLIDINE', 'N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-N-(phenylmethyl)aniline', 'N-[3-(2-methylpropoxy)-2-(1-pyrrolidinyl)propyl]-N-(phenylmethyl)aniline;hydrochloride', 'N-[3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline;hydrochloride', '1-PYRROLIDENEETHANAMINE, .BETA.-((2-METHYLPROPOXY)METHYL)-N-PHENYL-N-(PHENYLMETHYL)-', '1-Pyrrolidineethanamine, .beta.-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-, monohydrochloride', 'BEPRIDIL HYDROCHLORIDE', '68099-86-5', 'Bepridil HCl', 'Angopril', '1978CERM', 'CERM 1978', 'UNII-2TN7FF3W4M', 'EINECS 268-472-2', '2TN7FF3W4M', 'Bepridil hydrochloride anhydrous', '1-Isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane hydrochloride', 'MLS000028456', 'CHEBI:52712', 'DTXSID00964274', 'UNII-4W2P15D93M', '1-Pyrrolidineethanamine,b-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-,monohydrochloride', '1-Pyrrolidineethanamine, beta-((2-methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-, monohydrochloride', 'SMR000058419', 'N-benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)aniline hydrochloride', 'N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline;hydrochloride', 'NSC-758390', '1-(2-(N-BENZYLANILINO)-1-(ISOBUTOXYMETHYL)ETHYL)-PYRROLIDINE MONOHYDROCHLORIDE', 'CHEBI:52715', '3-Isobutoxy-2-pyrrolidino-N-phenyl-N-benzylpropylamine hydrochloride hydrate', 'BEPRIDIL HYDROCHLORIDE (MART.)', 'NSC 758390', 'SR-01000075304', 'BepridilHCl', '(+/-)-Bepridil hydrochloride hydrate;Org 5730 hydrochloride hydrate; dl-Bepridil hydrochloride hydrate', 'Prestwick_697', 'N-benzyl-N-(3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl)aniline hydrochloride', 'Opera_ID_594', '1-Pyrrolideneethanamine, beta-((2-methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-, monohydrochloride, monohydrate', 'MLS001076139', 'MLS001333221', 'MLS001333222', 'MLS002222245', 'Bepridil hydrochloride, powder', 'SPECTRUM1503106', 'REGID_for_CID_50088', 'CHEMBL1257078', 'DTXCID801391979', 'HMS1569I17', 'HMS1922E17', 'Pharmakon1600-01503106', 'BCP34263', 'EX-A3081', 'Tox21_500222', 'NSC758390', 'AKOS024457981', 'N-benzyl-N-(3-isobutoxy-2-pyrrolidin-1-yl-propyl)aniline hydrochloride', 'CCG-213110', 'LP00222', 'N-Benzyl-beta-((2-methylpropoxy)methyl)-N-phenylpyrrolidine-1-ethylamine monohydrochloride', 'NCGC00093691-01', 'NCGC00093691-02', 'NCGC00093691-03', 'NCGC00093691-04', 'NCGC00093691-05', 'NCGC00260907-01', 'AC-36317', 'BS-17336', 'HY-103315', 'CS-0027604', 'EU-0100222', 'B 5016', 'D70189', 'Org 5730 hydrochloride hydrate;Bepridil HCl H2O', 'SR-01000075304-1', 'SR-01000075304-7', '68099-86-5 (Hydrate: 74764-40-2)', 'Q27123566', '()-Bepridil hydrochloride hydrate;Org 5730 hydrochloride hydrate; dl-Bepridil hydrochloride hydrate', '1-Pyrrolidineethanamine, .beta.-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-, hydrochloride, hydrate (1:1:1)', '1-PYRROLIDINEETHANAMINE, beta-((2-METHYLPROPOXY)METHYL)-N-PHENYL-N-(PHENYLMETHYL)-, HYDROCHLORIDE (1:1)', 'bepridil', 'Bepridil hydrochloride', '68099-86-5']	366.267114	4.394880000000004	positive	mcedrug	pluskal_fda_drugs_5005_C4_id
XOXHILFPRYWFOD-UHFFFAOYSA-N	XOXHILFPRYWFOD	Nc1ccc(S(=O)(=O)Nc2nnc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)Nc2nnc(Cl)cc2)cc1	Sulfachloropyridazine	['Sulfachloropyridazine', 'sulfachlorpyridazine', '80-32-0', '4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide', 'Sulphachlorpyridazine', 'Nefrosul', 'Sonilyn', 'N1-(6-Chloro-3-pyridazinyl)sulfanilamide', 'Sulfacloropiridazina', 'Durasulf', 'Sulfachlorpyridazinum', '4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide', 'Vetisulid', 'Benzenesulfonamide, 4-amino-N-(6-chloro-3-pyridazinyl)-', 'Ba 10370', 'Sulfachloropyridizine', 'CHEBI:59057', 'NSC-757858', 'MLS000777734', 'DTXSID9045265', 'N(sup 1)-(6-Chloro-3-pyridazinyl)sulfanilamide', 'P78D9P90C0', 'MFCD00057371', '4-Amino-N-(6-chloropyridazin-3-yl)-benzenesulfonamide', 'CAS-80-32-0', 'NCGC00016323-01', 'NCGC00016323-04', 'Cluricol', 'SMR000414174', 'N(1)-(6-Chloro-3-pyridazinyl)sulfanilamide', 'C10H9ClN4O2S', 'Sulfachloropyridazine 100 microg/mL in Acetonitrile', '4-Amino-N-(6-chloro-pyridazin-3-yl)-benzenesulfonamide', 'DTXCID7025265', 'Vetisulid (Veterinary)', 'Prinzone vet.', 'Solfaclorpiridazina', 'Solfaclorpiridazina [DCIT]', 'SCP', 'Sulfachlorpyridazinum [INN-Latin]', 'SR-01000773478', 'Sulfacloropiridazina [INN-Spanish]', 'EINECS 201-269-9', 'N1-(6-Chlor-3-pyridazinyl)sulfanilamid', 'Cosulid', 'UNII-P78D9P90C0', 'Nefrosul (TN)', 'Prestwick_130', 'Sulfachlorpyridazine [USP:INN:BAN]', 'Cosumix (Salt/Mix)', 'Spectrum_000127', 'Prestwick0_000715', 'Prestwick1_000715', 'Prestwick2_000715', 'Prestwick3_000715', 'Spectrum2_001942', 'Spectrum3_001221', 'Spectrum4_000444', 'Spectrum5_001011', 'Epitope ID:122243', 'cid_6634', 'Ciba 10370', 'Oprea1_485631', 'SCHEMBL94138', 'BSPBio_000929', 'BSPBio_002662', 'KBioGR_000828', 'KBioSS_000587', 'SPECTRUM1501142', 'SPBio_002003', 'SPBio_002850', 'BPBio1_001023', 'Sulfachlorpyridazine (USP/INN)', '[(4-aminophenyl)sulfonyl](6-chloropyridazin-3-yl)amine', 'CHEMBL1443577', 'BDBM90673', 'GTPL12634', 'KBio2_000587', 'KBio2_003155', 'KBio2_005723', 'KBio3_002162', 'SULFACHLORPYRIDAZINE [MI]', '4-amino-N-(6-chloropyridazin-3-yl)benzene-1-sulfonamide', 'SULFACHLORPYRIDAZINE [INN]', 'XOXHILFPRYWFOD-UHFFFAOYSA-N', 'HMS1570O11', 'HMS1921J11', 'HMS2092F19', 'HMS2097O11', 'HMS2766B06', 'HMS3714O11', 'Pharmakon1600-01501142', 'HY-B1781', 'STR03778', 'SULFACHLORPYRIDAZINE [MART.]', 'Tox21_110372', 'Tox21_112957', 'Ba-10370', 'CCG-39459', 'NSC757858', 's3708', 'SULFACHLORPYRIDAZINE [USP-RS]', 'SULFACHLORPYRIDAZINE [WHO-DD]', 'AKOS000308728', 'Tox21_110372_1', 'CS-7970', 'DB11461', 'NSC 757858', 'NCGC00016323-02', 'NCGC00016323-03', 'NCGC00016323-09', 'NCGC00094909-01', 'NCGC00094909-02', 'SULFACHLORPYRIDAZINE [GREEN BOOK]', 'AC-12002', 'SBI-0051655.P002', 'SULFACHLORPYRIDAZINE [USP MONOGRAPH]', 'AB00052217', 'FT-0674699', 'NS00000002', 'C76571', 'D05948', 'AB00052217_11', 'A839891', 'SR-01000773478-2', 'SR-01000773478-3', 'W-104238', '4-amino-N-(6-chloro-3-pyridazinyl)-benzenesulfnamide', 'BRD-K32021043-001-05-1', 'Q27126423', 'Sulfachloropyridazine 1000 microg/mL in Acetonitrile', '4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide #', '4-azanyl-N-(6-chloranylpyridazin-3-yl)benzenesulfonamide', 'Pyridazin-3-amine, N-(4-aminophenylsulfonyl)-6-chloro-', 'Sulfachloropyridazine, VETRANAL(TM), analytical standard', '4-AMINO-N-(6-CHLORO-3-PYRIDAZINYL)-1-BENZENESULFONAMIDE', 'Sulfachlorpyridazine, United States Pharmacopeia (USP) Reference Standard', 'Sulfachloropyridazine', 'Sulfachloropyridazine', '80-32-0']	284.013474	0.6437700000000001	both	mcedrug	pluskal_fda_drugs_5005_C4_id
LDCRTTXIJACKKU-ONEGZZNKSA-N	LDCRTTXIJACKKU	COC(=O)C=CC(=O)OC	COC(=O)/C=C/C(=O)OC	Dimethyl fumarate	['Dimethyl fumarate', '624-49-7', 'Tecfidera', '(E)-Dimethyl fumarate', 'Dimethylfumarate', 'Methyl fumarate', 'Fumaric acid, dimethyl ester', 'Fumaderm', 'Dimethyl (E)-but-2-enedioate', 'Fumaric acid dimethyl ester', 'BG-12', 'Boletic acid dimethyl ester', 'Panaclar', 'Dimethyl trans-ethylenedicarboxylate', 'trans-Butenedioic acid dimethyl ester', 'Allomaleic acid dimethyl ester', 'BG 12 compound', '23055-10-9', 'dimethyl (2E)-but-2-enedioate', 'BG00012', 'trans-1,2-Ethylenedicarboxylic acid dimethyl ester', '2-Butenedioic acid (E)-, dimethyl ester', 'BG-00012', 'Dimethyl 2-butenedioate', 'FAG-201', 'BG 00012', 'AZL O 211089', 'AZL-O-211089', 'NSC-25942', 'Dimethylester kyseliny fumarove', 'NSC-167432', 'Dimethyl fumar', 'CHEBI:76004', '(E)-but-2-enedioic acid dimethyl ester', 'dimethyl-fumarate', 'BG 12', 'FP187', 'Dimethyl fumarate [USAN]', '2-Butenedioic acid (2E)-, dimethyl ester', '2-Butenedioic acid, dimethyl ester', 'LAS41008', 'EINECS 210-849-0', 'UNII-FO2303MNI2', 'FP-187', 'LAS-41008', 'NSC 25942', 'TL 353', 'NSC 167432', 'AZL-0211089', 'BRN 0774590', 'FO2303MNI2', '1,2-bis(methoxycarbonyl)-trans-ethylene', 'AI3-07872', 'HSDB 7725', 'BG 12 [Fumarate]', 'BG-12 [Fumarate]', 'Ethylene, 1,2-bis(methoxycarbonyl)-, trans-', 'Fumaric acid-dimethyl ester', '2-BUTENEDIOIC ACID, DIMETHYL ESTER, (E)-', 'Dimethyl (2e)-2-butenedioate', '2-butenedioic acid, (2E)-, dimethyl ester', 'dimethyl (~{E})-but-2-enedioate', '4-02-00-02205 (Beilstein Handbook Reference)', 'But-2-enedioic acid, dimethyl ester', 'MFCD00064438', 'BG 12 (Fumarate)', 'BG-12 (Fumarate)', 'AZL 0 211089', 'Dimethyl fumarate (USAN)', '2-Butenedioic acid (2E)-, 1,4-dimethyl ester', 'WLN: 1OV1U1VO1 -T', 'Fumaric acid-dimethyl ester 1000 microg/mL in Acetonitrile', 'BIS-METHYL ESTER', 'Fumarate, Dimethyl', 'Ethylene,2-bis(methoxycarbonyl)-, trans-', 'FAG201', 'FAG 201', 'Dimethylester kyseliny fumarove [Czech]', '1,4-dimethyl but-2-enedioate', 'FUMARIC ACID DIMETHYL ESTER (1,1,1,8,8,8-D6)', 'Tecfidera (TN)', 'Dimethyl fumarate, 97%', '(E/Z)-Dimethyl fumarate', 'dimethyl trans-butenedioate', 'Dimethyl (E)-Butenedioate', 'Dimethyl (E)-butenedionate', 'SCHEMBL41835', 'SCHEMBL41836', 'DIMETHYL FUMARATE [MI]', 'Dimethyl fumarate (JAN/USAN)', 'GTPL7045', 'DIMETHYL FUMARATE [JAN]', 'CHEMBL2107333', 'DIMETHYL FUMARATE [HSDB]', 'DTXSID4060787', 'DIMETHYL FUMARATE [VANDF]', '2-Butenedioic acid, dimethylester', 'But-2-enedioic aciddimethyl ester', 'HMS3264D14', 'Pharmakon1600-01506154', 'DIMETHYL FUMARATE [WHO-DD]', 'NSC25942', 'BDBM50504654', 'Fumaric acid, dimethyl ester (8CI)', 'NSC167432', 'NSC760139', 's2586', 'Dimethyl ester(E)-2-Butenedioic acid', '(E)-CH3OC(O)CH=CHC(O)OCH3', '1,4-dimethyl (2E)-but-2-enedioate', 'AKOS000121333', 'CCG-213618', 'CS-0909', 'DB08908', 'Dimethyl ester(2E)-2-Butenedioic acid', 'DIMETHYL FUMARATE [ORANGE BOOK]', 'NSC-760139', '(E)-2-Butenedioic Acid, Dimethyl Ester', 'HY-17363', 'LS-13141', '2(E)-Butenedioic acid 1,4-dimethyl ester', '2-Butenedioic acid, dimethyl ester, (2E)-', 'CS-0369103', 'F0069', 'SW219154-1', 'EN300-16090', 'D03846', 'EN300-305306', 'H11241', 'AB00172980_03', 'AB00172980_04', 'Dimethyl fumarate, Vetec(TM) reagent grade, 97%', 'Q418123', 'SR-01000944222', 'SR-01000944222-1', 'trans-1, 2-Ethylenedicarboxylic acid dimethyl ester', 'BRD-K31111078-001-01-8', 'Z49500377', 'F0001-1675', 'Dimethyl fumarate, certified reference material, TraceCERT(R)', '12287-98-8', 'EOU', 'Dimethyl fumarate', 'Dimethyl fumarate', '624-49-7']	144.042259	-0.1114000000000001	missing	mcedrug	pluskal_fda_drugs_5005_C4_id
IMBXEJJVJRTNOW-XYMSELFBSA-N	IMBXEJJVJRTNOW	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12	C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12	METHYLPREDNISOLONE HEMISUCCINATE	['METHYLPREDNISOLONE HEMISUCCINATE', '2921-57-5', 'Methylprednisolone succinate', 'Methylprednisolone hydrogen succinate', 'Methylprednisolone hydrogen hemisuccinate', 'Methylprednisolone Hemisuccinate [USP]', '5GMR90S4KN', '4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid', 'Methylprednisolone succinate (Standard)', 'Methylprednisolone hemisuccinate (USP)', 'NCGC00185763-01', 'EINECS 220-863-9', 'UNII-5GMR90S4KN', '6-Methylprednisolone hemisuccinate', '6alpha-Methylprednisolone 21-hemisuccinate', 'EC 220-863-9', 'SCHEMBL7915', '11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(hydrogen succinate)', 'Methylpredinisolone hemisuccinate', 'CHEMBL1201265', 'HY-B1900R', 'DTXSID80183466', 'CHEBI:135765', 'methylprednisolone-sodium-succinate', 'HY-B1900', 'Methylprednisolone succinate (JP17)', 's6588', '6-methylprednisolone-21-hemisuccinate', 'AKOS015894899', '6a-Methylprednisolone 21-Hemisuccinate', 'CS-8183', 'DB14644', 'NCGC00185763-03', 'AS-76484', 'METHYLPREDNISOLONE SUCCINATE [JAN]', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6alpha,11beta)-', 'CS-0694832', 'NS00122259', 'D05000', 'D97631', 'METHYLPREDNISOLONE HEMISUCCINATE [USP-RS]', 'METHYLPREDNISOLONE HEMISUCCINATE [WHO-DD]', 'A819819', 'EN300-19751456', 'METHYLPREDNISOLONE HYDROGEN SUCCINATE [MART.]', 'METHYLPREDNISOLONE HEMISUCCINATE [USP IMPURITY]', 'Q27262132', 'METHYLPREDNISOLONE HEMISUCCINATE [USP MONOGRAPH]', 'Methylprednisolone hydrogen succinate for performance test', 'Methylprednisolone hydrogen succinate for peak identification', '11beta,17,21-Trihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-carboxypropionate', '11BETA,17,21-TRIHYDROXY-6ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-SUCCINATE', '4-(2-((6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoic acid', '4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid', '4-{2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid', 'METHYLPREDNISOLONE HEMISUCCINATE', 'Methylprednisolone succinate', '2921-57-5']	474.225368	2.2193000000000005	both	mcedrug	pluskal_fda_drugs_5005_C5_id
UIEATEWHFDRYRU-UHFFFAOYSA-N	UIEATEWHFDRYRU	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	bepridil	['bepridil', '64706-54-3', 'Bepadin', 'N-Benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)aniline', 'C24H34N2O', 'N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline', 'Bepridil free base', 'Bepridil (INN)', 'CHEBI:3061', 'DTXSID3022663', '755BO701MA', 'N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline', '64706-54-3 (free base)', 'NCGC00015155-03', 'BEPRIDIL [INN]', 'N-Benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]aniline hydrochloride', 'DTXCID402663', 'Org 5730', 'Bepadin (TN)', '(+/-)-Bepridil;Org 5730; dl-Bepridil', 'CAS-64706-54-3', 'Bepridil [INN:BAN]', 'UNII-755BO701MA', 'beta-((2-Methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-1-pyrrolidineethanamine', 'Spectrum_001745', 'Bepridil hydrochloride monohydrate/bepridil', 'BEPRIDIL [MI]', 'BEPRIDIL [VANDF]', 'Prestwick0_000368', 'Prestwick1_000368', 'Prestwick2_000368', 'Prestwick3_000368', 'Spectrum2_000901', 'Spectrum3_000747', 'Spectrum4_000797', 'Spectrum5_000978', 'BEPRIDIL [WHO-DD]', '1-Pyrrolidineethanamine, beta-((2-methylpropoxy)methyl)-N-phenyl-N-(phenylmethyl)-', 'CHEMBL1008', 'Lopac0_000222', 'SCHEMBL34412', 'BSPBio_000495', 'BSPBio_001301', 'BSPBio_002334', 'KBioGR_000021', 'KBioGR_001274', 'KBioSS_000021', 'KBioSS_002225', 'cid_50088', 'DivK1c_000110', 'SPBio_000742', 'SPBio_002416', 'BPBio1_000545', 'GTPL2337', 'BCBcMAP01_000130', 'BDBM78577', 'KBio1_000110', 'KBio2_000021', 'KBio2_002225', 'KBio2_002589', 'KBio2_004793', 'KBio2_005157', 'KBio2_007361', 'KBio3_000041', 'KBio3_000042', 'KBio3_001554', 'NINDS_000110', 'Bio1_000388', 'Bio1_000877', 'Bio1_001366', 'Bio2_000021', 'Bio2_000501', 'HMS1361B03', 'HMS1791B03', 'HMS1989B03', 'HMS2089C05', 'Tox21 110089', 'Tox21_110089', 'HSCI1_000377', 'MFCD00868313', '()-Bepridil;Org 5730; dl-Bepridil', 'AKOS015962267', 'N-{3-[(2-methylpropyl)oxy]-2-pyrrolidin-1-ylpropyl}-N-(phenylmethyl)aniline', 'Tox21_110089_1', 'CCG-204317', 'DB01244', 'SDCCGSBI-0050210.P003', 'IDI1_000110', 'IDI1_033771', 'NCGC00015155-02', 'NCGC00015155-04', 'NCGC00015155-05', 'NCGC00015155-06', 'NCGC00015155-07', 'NCGC00015155-08', 'NCGC00015155-11', 'NCGC00015155-13', 'NCGC00015155-19', 'NCGC00162097-01', 'NCGC00162097-02', 'NCGC00162097-03', 'NCGC00162097-04', '864868-68-8', 'AC-16059', 'HY-16952', 'AB00053643', 'CS-0013008', 'NS00002270', 'C06847', 'D07520', 'AB00053643-14', 'AB00053643_15', 'EN300-22786142', 'Q4890934', 'BRD-A91008255-001-02-8', 'BRD-A91008255-003-16-4', 'N-benzyl-N-(3-isobutoxy-2-pyrrolidin-1-yl-propyl)aniline', 'benzyl-(3-isobutoxy-2-pyrrolidino-propyl)-phenyl-amine;hydrochloride', '1-(2-(N-BENZYLANILINO)-1-(ISOBUTOXYMETHYL)ETHYL)-PYRROLIDINE', 'N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-N-(phenylmethyl)aniline', 'N-[3-(2-methylpropoxy)-2-(1-pyrrolidinyl)propyl]-N-(phenylmethyl)aniline;hydrochloride', 'N-[3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline;hydrochloride', '1-PYRROLIDENEETHANAMINE, .BETA.-((2-METHYLPROPOXY)METHYL)-N-PHENYL-N-(PHENYLMETHYL)-', '1-Pyrrolidineethanamine, .beta.-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-, monohydrochloride', 'Bepridil (hydrochloride hydrate)', '74764-40-2', 'bepridil', 'Bepridil (hydrochloride hydrate)', '74764-40-2']	366.267114	4.394880000000004	positive	mcedrug	pluskal_fda_drugs_5005_C5_id
JGWRKYUXBBNENE-UHFFFAOYSA-N	JGWRKYUXBBNENE	FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1	FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1	Pexidartinib	"['Pexidartinib', '1029044-16-3', 'PLX3397', 'PLX-3397', 'Turalio', 'Pexidartinib (PLX3397)', 'CML-261', 'Pexidartinib [INN]', 'pexidartinibum', 'UNII-6783M2LV5X', 'Pexidartinib [USAN]', '6783M2LV5X', '5-((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine', 'CHEMBL3813873', 'CHEBI:145373', 'MFCD28900745', '3-Pyridinemethanamine, N-(5-((5-chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)-2-pyridinyl)-6-(trifluoromethyl)-', '5-[(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-{[6-(Trifluoromethyl)pyridin-3-Yl]methyl}pyridin-2-Amine', '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine', '5-((5-CHLORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL)-N-((6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHYL)PYRIDIN-2-AMINE', '5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine', 'PEXIDARTINIB [MI]', 'Pexidartinib(PLX3397)', 'Pexidartinib (USAN/INN)', 'Pexidartinib [USAN:INN]', 'PEXIDARTINIB [WHO-DD]', 'GTPL8710', 'SCHEMBL1267310', 'EX-A589', 'JGWRKYUXBBNENE-UHFFFAOYSA-N', 'DTXSID301026482', 'HMS3886D19', 'BCP15183', 'PLX 3397', 'BDBM50177716', 'NSC789300', 'NSC793434', 'NSC800843', 's7818', 'AKOS026750359', 'CCG-268862', 'DB12978', 'NSC-789300', 'NSC-793434', 'NSC-800843', 'SB19178', 'NCGC00480774-01', 'NCGC00480774-06', 'AC-30300', 'AS-74915', 'HY-16749', 'SY047897', 'FT-0699505', 'NS00073377', 'PLX 3397;PLX3397;PL-X3397', 'D11270', 'A856116', 'EN300-20611078', 'J-690008', 'Q25100640', 'B0084-470807', ""2(S)-Amino-3-(4-{2-amino-6-[2,2,2-trifluoro-1-(3'-fluoro-biphenyl-4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid hydrochloride"", '5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridyl]methyl]pyridin-2-amine', '5-[[5-Chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-2-[[[6-(trifluoromethyl)-3-pyridyl]methyl]amino]pyridine', 'N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine', 'N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine;Pexidartinib', 'Pexidartinib', 'Pexidartinib', '1029044-16-3']"	417.096808	4.200130000000002	both	mcedrug	pluskal_fda_drugs_5005_C5_id
OOUGLTULBSNHNF-UHFFFAOYSA-N	OOUGLTULBSNHNF	O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1	O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1	Ataluren	['Ataluren', '775304-57-9', 'PTC124', '3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoic acid', '3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid', 'Ataluren (PTC124)', 'PTC-124', 'Translarna', 'PTC124 (Ataluren)', 'Benzoic acid, 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-', 'K16AME9I3V', 'DTXSID5046776', 'MFCD09864996', 'NCGC00168759-02', 'Benzoic acid, 3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)-', 'DTXCID3026776', 'PTC 124', 'Ataluren [USAN]', 'CAS-775304-57-9', 'Ataluren [USAN:INN]', 'UNII-K16AME9I3V', 'Translarna (TN)', 'PTC124,Ataluren', 'Ataluren(ptc124)', 'Ataluren; PTC124', 'Ataluren (USAN/INN)', 'ATALUREN [INN]', 'ATALUREN [MI]', 'ATALUREN [WHO-DD]', 'SCHEMBL60614', 'MLS006011160', 'CHEMBL256997', 'GTPL7341', 'CHEBI:94805', 'EX-A385', 'OOUGLTULBSNHNF-UHFFFAOYSA-N', 'BCPP000097', 'HMS3656H20', 'BCP01756', 'Tox21_112631', 'BDBM50582214', 'NCGC00168759', 's6003', 'AKOS005146455', 'Tox21_112631_1', 'CCG-267286', 'CS-0503', 'DB05016', 'EX-3387', 'GS-3946', 'SB16685', 'NCGC00168759-04', 'NCGC00168759-05', 'NCGC00168759-10', 'AC-28390', 'AM808091', 'HY-14832', 'SMR004702931', 'NS00071008', 'SW219696-1', 'A15804', 'D09323', 'EN300-7386374', 'AU-004/43508117', 'Q753330', 'BRD-K94830329-001-01-4', '3-[5-(2-Fluoro-phenyl)-[1,2,4]oxadiazol-3-yl]-benzoic acid', '3-[5-(2-fluorophenyl)-[1,2,4]oxadiazol-3-yl]benzoic acid', 'PTC124;3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;PTC-124', 'JBF', 'Ataluren', 'Ataluren', '775304-57-9']	284.05972	2.4261500000000007	missing	mcedrug	pluskal_fda_drugs_5005_C5_id
FKENQMMABCRJMK-RITPCOANSA-N	FKENQMMABCRJMK	CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O	CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	SULBACTAM	['SULBACTAM', '68373-14-8', 'sulbactam acid', 'Betamaze', 'Penicillanic Acid Sulfone', 'Sulbactamum', '(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', 'penicillanic acid 1,1-dioxide', '(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide', 'UNII-S4TF6I2330', 'CHEBI:9321', 'CP 45899', 'DTXSID1023605', 'CP-45,899', 'S4TF6I2330', 'EINECS 269-878-2', 'Sulbactamum [INN-Latin]', 'CHEMBL403', 'NSC-759886', 'CP45899', 'CP-45899', '(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CP-458992', 'DTXCID503605', 'MFCD00867005', 'Sulbactam (INN)', '68373-14-8 (free acid)', '2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid', 'NSC 759886', 'Sulbactam 100 microg/mL in Acetonitrile', 'SULBACTAM [INN]', 'Sulbactamum (INN-Latin)', 'SULBACTAM (MART.)', 'SULBACTAM [MART.]', 'SULBACTAM (USP-RS)', 'SULBACTAM [USP-RS]', '(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure 4,4-dioxid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S-cis)-', 'SMR000387064', 'Sulbactam (sodium salt)', 'CAS-68373-14-8', 'SULTAMICILLIN IMPURITY A (EP IMPURITY)', 'SULTAMICILLIN IMPURITY A [EP IMPURITY]', 'Sulbactam [INN:BAN]', 'SR-01000760610', 'Penicillanic acid dioxide', 'Sulfone, Penicillanic Acid', 'Sulbactam,(S)', '0RN', 'Betamaze sodium salt;CP45899 sodium salt', 'SULBACTAM [MI]', 'SULBACTAM [VANDF]', 'NCGC00159487-06', 'Sulbactam; Sulbactam Acid', 'SULBACTAM [WHO-DD]', 'SCHEMBL47781', 'MLS001048859', 'MLS001304017', 'Penicillanic acid S,S-dioxide', 'GTPL10769', 'J01CG01', 'FKENQMMABCRJMK-RITPCOANSA-N', 'HMS2090E07', 'HMS2269A12', 'HMS3651C06', 'HMS3715B09', 'BCP13271', 'EX-A2000', 'HY-B0334', 'Tox21_113642', 'BDBM50021954', 's1958', 'AKOS004119988', 'Tox21_113642_1', 'CCG-221124', 'DB09324', 'KS-5198', 'Sulbactam, analytical reference material', 'NCGC00159336-02', 'NCGC00159336-03', 'NCGC00159336-05', 'AC-18973', 'BS167314', 'NS00007741', 'S0868', 'C07770', 'D08533', 'EN300-122646', 'AB00698109-06', 'AB00698109-08', 'AB00698109_09', 'A836122', 'Q423393', 'SR-01000760610-2', 'SR-01000760610-3', 'BRD-K44133266-001-10-0', 'Z1563146038', 'Sulbactam, European Pharmacopoeia (EP) Reference Standard', 'Sulbactam, United States Pharmacopeia (USP) Reference Standard', '(2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid4,4-dioxide', '3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', 'Sulbactam for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-dimethyl-4,4,7-tris(oxidanylidene)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo-[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', '(2S,5R)?-?3,3-?dimethyl-?7-?oxo-?4-?thia-?1-?azabicyclo[3.2.0]?heptane-?2-?carboxylic acid 4,4-dioxide', '(S)-3,3-Dimethyl-7-(R)-oxo-4,4-dioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid (Sulbactam)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-,4,4-dioxide, (2S, cis)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S,5R)-', 'SULBACTAM SODIUM', '69388-84-7', 'Sulbactam sodium salt', 'Sodium sulbactam', 'Sulbactam (sodium)', 'Sulbactam (as sodium)', 'Combactam', 'DKQ4T82YE6', 'Penicillanic acid dioxide sodium salt', 'Penicillanic acid sulfone sodium salt', 'SODIUM (2S-CIS)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE 4,4-DIOXIDE', 'sodium;(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'CP-45899-2', 'SULPERAZONE COMPONENT SULBACTAM SODIUM', 'CP-45,899-2', 'SULBACTAM SODIUM COMPONENT OF SULPERAZONE', 'Sodium 1,1-dioxopenicillanate', 'SULBACTAM SODIUM (MART.)', 'SULBACTAM SODIUM [MART.]', 'Sodium penicillanate 1,1-dioxide', 'Sulbactam natrium', 'SULBACTAM SODIUM (EP IMPURITY)', 'SULBACTAM SODIUM [EP IMPURITY]', 'CP 45899 sodium salt', 'SULBACTAM SODIUM (EP MONOGRAPH)', 'SULBACTAM SODIUM (USP IMPURITY)', 'SULBACTAM SODIUM [EP MONOGRAPH]', 'SULBACTAM SODIUM [USP IMPURITY]', 'SULBACTAM SODIUM (USP MONOGRAPH)', 'SULBACTAM SODIUM [USP MONOGRAPH]', 'SBT', 'UNII-DKQ4T82YE6', 'CP 45899-2', 'Sodium, Sulbactam', 'Sulbactam sodium [USAN:USP:JAN]', 'Sodium (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate 4,4-dioxide', 'Sodium (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate 4,4-dioxide', 'EINECS 273-984-4', 'CP 45899 sodium', 'Penicillanic acid 1,1-dioxide sodium salt', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, sodium salt, (2S,5R)- (9CI)', 'SCHEMBL667857', 'SULBACTAM SODIUM [JAN]', 'Sulbactam sodium (JP17/USP)', 'SULBACTAM SODIUM [USAN]', 'CHEMBL1200944', 'SULBACTAM SODIUM [VANDF]', 'HY-B0334A', 'CHEBI:157785', 'SULBACTAM SODIUM [WHO-DD]', 'DTXSID401026661', 'HMS3651H07', 'SULBACTAM SODIUM SALT [MI]', 'MFCD01750374', 'AKOS015963378', 'SULBACTAM SODIUM [ORANGE BOOK]', 'CCG-267009', 'XACDURO COMPONENT SULBACTAM SODIUM', 'AC-20083', 'Penicillanic acid S,S-dioxide sodium salt', 'CS-0013161', 'NS00091114', 'Penicillanic Acid 1,1-dioxide, Sodium Salt', 'S2551', 'SULBACTAM SODIUM COMPONENT OF XACDURO', 'D02223', 'W-104633', 'Q27276453', 'Sulbactam Sodium, Antibiotic for Culture Media Use Only', '(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '(2S,5R)-4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide sodium salt', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, sodium salt, (2S-cis)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, Sodium Salt,(2S-cis)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3- dimethyl-7-oxo-, 4,4-dioxide, sodium salt, (2S-cis)-', 'Monosodium (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate 4,4-dioxide', 'Sodium (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo [3.2.0]heptane-2-carboxylate 4,4-dioxide', 'Sodium(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate 4,4-Dioxide', 'SODIUM(2S-CIS)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE4,4-DIOXIDE', 'SULBACTAM', 'Sulbactam (sodium)', '69388-84-7']	233.035793	-0.794999999999999	missing	mcedrug	pluskal_fda_drugs_5005_C5_id
NOZIJMHMKORZBA-KJCUYJGMSA-N	NOZIJMHMKORZBA	CCCCCCOC(C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1OC	CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC	LUSUTROMBOPAG	['LUSUTROMBOPAG', '1110766-97-6', 'mulpleta', 'S-888711', '(S,E)-3-(2,6-Dichloro-4-((4-(3-(1-(hexyloxy)ethyl)-2-methoxyphenyl)thiazol-2-yl)carbamoyl)phenyl)-2-methylacrylic acid', 'UNII-6LL5JFU42F', '6LL5JFU42F', 'RSC888711', 'LusutrombopagS-888711', 'S 888711', '(E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid', 'S888711', '2-Propenoic acid, 3-(2,6-dichloro-4-(((4-(3-((1S)-1-(hexyloxy)ethyl)-2-methoxyphenyl)-2-thiazolyl)amino)carbonyl)phenyl)-2-methyl-, (2E)-', '(2E)-3-{2,6-dichloro-4-[(4-{3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl}-1,3-thiazol-2-yl)carbamoyl]phenyl}-2-methylprop-2-enoic acid', '2-Propenoic acid, 3-[2,6-dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-, (2E)-', 'Lusutrombopag [INN]', 'Lusutrombopag [USAN:INN]', 'lusutrombopagum', 'Mulpleta (TN)', '(2E)-3-(2,6-Dichloro-4-((4-(3-((1S)-1-(hexyloxy)ethyl)-2-methoxyphenyl)-1,3-thiazol-2-yl)carbamoyl)phenyl)-2-methylprop-2-enoic acid', 'LUSUTROMBOPAG [MI]', 'LUSUTROMBOPAG [JAN]', 'LUSUTROMBOPAG [USAN]', 'LUSUTROMBOPAG [WHO-DD]', 'SCHEMBL3062080', 'SCHEMBL3062084', 'CHEMBL2107831', 'Lusutrombopag (JAN/USAN/INN)', 'GTPL10032', 'B02BX07', 'CHEBI:136051', 'BDBM430660', 'DTXSID701027951', 'LUSUTROMBOPAG [ORANGE BOOK]', 'EX-A1290', 'MFCD28502075', 's6988', 'AKOS027337127', 'CS-6137', 'DB13125', 'NCGC00522464-01', '(2E)-3-(2,6-Dichloro-4-((4-(3-((1S)-1-(hexyloxy)ethyl)- 2-methoxyphenyl)-1,3-thiazol-2-yl)carbamoyl)phenyl)-2-methylprop-2-enoic acid', 'AC-30601', 'AS-52368', 'HY-19883', 'NS00073002', 'D10476', 'EN300-7383464', 'A927042', 'Q27265116', '(2E)-3-(2,6-Dichloro-4-((4-(3-((1S)-1-(hexyloxy)ethyl)-2-methoxyphenyl)-1,3-thiazol-2-yl)carbamoyl)phenyl)-2-methylprop-2-enoic  acid', '(E)-3-[2,6-Dichloro-4-[4-[3-[(S)-1-hexyloxyethyl]-2-methoxyphenyl]thiazol-2-ylcarbamoyl]phenyl]-2-methylacrylic acid', 'LUSUTROMBOPAG', 'Lusutrombopag', '1110766-97-6']	590.140898	7.136430000000007	positive	mcedrug	pluskal_fda_drugs_5005_C5_id
ZPLQIPFOCGIIHV-UHFFFAOYSA-N	ZPLQIPFOCGIIHV	O=c1cc(O)c(Cl)c[nH]1	O=c1cc(O)c(Cl)c[nH]1	Gimeracil	['Gimeracil', '103766-25-2', 'gimestat', '5-Chloro-2,4-dihydroxypyridine', '5-chloropyridine-2,4-diol', '5-Chloro-4-hydroxy-2(1H)-pyridone', '5-Chloro-4-hydroxy-2(1H)-pyridinone', 'Gimeracil [INN]', '5-Chloro-4-hydroxy-1H-pyridin-2-one', '5-Chloro-2,4-pyridinediol', '5-CHLORO-4-HYDROXYPYRIDIN-2(1H)-ONE', '5-chloro-2-hydroxypyridin-4(1H)-one', '2(1H)-Pyridinone, 5-chloro-4-hydroxy-', '5-CHLORO-4-HYDROXY-2-PYRIDONE', 'UA8SE1325T', 'DTXSID8046799', 'MFCD08458352', 'NCGC00181011-01', '1349387-07-0', '5-CHLORO-4-HYDROXY-1,2-DIHYDROPYRIDIN-2-ONE', 'DTXCID6026799', 'Cdhp compound', 'CAS-103766-25-2', 'GIMERACIL IMPURITY 1', 'UNII-UA8SE1325T', 'Gimeracil (JAN/INN)', 'GIMERACIL [JAN]', 'GIMERACIL [MI]', 'GIMERACIL [WHO-DD]', 'GIMERACIL [EMA EPAR]', 'SCHEMBL124438', 'Ts-1 (TN)', 'CHEMBL1730601', 'Gimeracil, >=98% (HPLC)', 'CHEBI:31652', 'AMY2406', 'TEYSUNO COMPONENT GIMERACIL', 'ZPLQIPFOCGIIHV-UHFFFAOYSA-N', 'HMS3655B15', 'BCP05824', 'Tox21_112661', 'AC-475', 'GIMERACIL COMPONENT OF TEYSUNO', 'AKOS006346735', 'AKOS015891515', 'AKOS026749993', 'Tox21_112661_1', 'BCP9000727', 'CCG-266172', 'CS-1822', 'DB09257', 'KS-5133', 'NCGC00181011-02', 'HY-17469', 'SY029154', 'C2243', 'FT-0645353', 'NS00040966', 'S2055', 'SW219483-1', 'D01846', 'AB01566858_01', 'EN300-3186161', 'A800802', 'A935098', 'SR-01000945072', 'Q-100034', 'SR-01000945072-1', 'Q22075887', 'Z1201624655', 'Gimeracil', 'Gimeracil', '103766-25-2']	144.993056	1.1713799999999996	both	mcedrug	pluskal_fda_drugs_5005_C5_id
HPNSFSBZBAHARI-RUDMXATFSA-N	HPNSFSBZBAHARI	COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C	COc1c(C/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C	mycophenolic acid	['mycophenolic acid', '24280-93-1', 'Mycophenolate', 'Melbex', 'Myfortic', 'Mycophenolsaeure', '483-60-3', 'Lilly-68618', 'Acido micofenolico', 'Micofenolico acido', '(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid', 'NSC-129185', 'Acide mycophenolique', 'Acidum mycophenolicum', '6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid', 'CCRIS 5565', 'NSC 129185', 'Ly 68618', '(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid', 'UNII-HU9DX48N0T', 'EINECS 246-119-3', 'HU9DX48N0T', '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid', '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid', 'DTXSID4041070', 'Acido micofenolico [INN-Spanish]', 'CHEBI:168396', 'Acide mycophenolique [INN-French]', 'Acidum mycophenolicum [INN-Latin]', 'Mycophenolic Acid (MPA)', 'MFCD00036814', 'NSC129185', 'Lilly 68618', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (E)-', 'CHEMBL866', '4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, (E)-', '4-Methyl-5-methoxy-7-hydroxy-6-(5-carboxy-3-methylpent-2-en-1-yl)-phthalide (E)-', '6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methylhex-4-enoic acid', '6-(1,3-Dihydro-7-hydroxy-5-methoxy-4-methyl-1-oxoisobenzofuran-6-yl)-4-methyl-4-hexanoic acid', '6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid (E)-', 'Myfortic (mycophenolate sodium)', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)-', 'DTXCID2021070', 'EC 246-119-3', 'TNP00198', 'RS-61443 [AS MOFETIL]', 'NCGC00016786-01', 'CAS-24280-93-1', 'Mycophenolic acid 100 microg/mL in Acetonitrile', '6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid', 'Acido micofenolico (INN-Spanish)', 'MYCOPHENOLIC ACID (MART.)', 'MYCOPHENOLIC ACID [MART.]', 'Acide mycophenolique (INN-French)', 'Acidum mycophenolicum (INN-Latin)', 'Mycophenoic acid', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid', 'Micofenolico acido [Spanish]', '(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic Acid (Mycophenolic Acid)', '(E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid', '4-Hexenoic acid,6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)-', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid', 'MOA', 'SMR000471887', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid', 'SR-01000597602', 'MYCOPHENOLATE MOFETIL IMPURITY F (EP IMPURITY)', 'MYCOPHENOLATE MOFETIL IMPURITY F [EP IMPURITY]', 'Mycophenolsaure', 'mycophenilic acid', 'mycophenolic-acid', '(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic Acid; Mycophenolate Mofetil Imp. F (EP); Mycophenolic Acid; Mycophenolate Mofetil Impurity F', 'Prestwick_817', 'EINECS 207-595-8', 'Mycophenolic acid [USAN:INN:BAN]', 'MPA - Mycophenolate', 'Tocris-1505', '1jr1', 'starbld0040186', 'Mycophenolic acid (TN)', 'Prestwick2_000556', 'Prestwick3_000556', 'Spectrum5_001654', 'UPCMLD-DP028', '4-Hexenoic acid, (E)-', 'Mycophenolate;RS-61443', 'SCHEMBL4549', 'Mycophenolic (Mycophenolate)', 'Mycophenolic acid, >=98%', 'BSPBio_000631', 'BSPBio_002534', 'MYCOPHENOLATE [VANDF]', 'MLS001074701', 'MLS002222265', 'MLS002695945', 'BIDD:GT0456', 'SPECTRUM1500674', 'MYCOPHENOLIC ACID [MI]', 'BPBio1_000695', 'GTPL6832', 'MEGxm0_000120', 'Mycophenolic acid (USAN/INN)', 'SCHEMBL2514376', 'Mycophenolate; Myfortic; Melbex', 'MYCOPHENOLIC ACID [INN]', 'MYCOPHENOLIC ACID [USAN]', 'UPCMLD-DP028:001', 'ACon0_000960', 'ACon1_000496', 'BDBM19264', 'CHEBI:92545', 'HMS500H08', 'EX-A975', 'L04AA06', 'MYCOPHENOLIC ACID [VANDF]', 'HMS1569P13', 'HMS1921A18', 'HMS2089A17', 'HMS2092G22', 'HMS2096P13', 'HMS2268H22', 'HMS3403P09', 'HMS3412F09', 'HMS3676F09', 'Pharmakon1600-01500674', 'MYCOPHENOLIC ACID [WHO-DD]', 'AMY40494', 'BCP05321', 'HY-B0421', 'Tox21_110610', 'CCG-39914', 'HB3987', 'NSC757424', 's2487', 'Mycophenolic acid, analytical standard', 'AKOS015888214', 'Tox21_110610_1', 'AC-4491', 'BCP9000970', 'DB01024', 'DS-1638', 'MYCOPHENOLIC ACID [ORANGE BOOK]', 'NSC-757424', 'SDCCGMLS-0066618.P001', '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid', 'IDI1_000146', 'NCGC00016786-02', 'NCGC00016786-03', 'NCGC00016786-04', 'NCGC00016786-05', 'NCGC00016786-06', 'NCGC00016786-07', 'NCGC00016786-08', 'NCGC00016786-09', 'NCGC00016786-10', 'NCGC00016786-11', 'NCGC00016786-12', 'NCGC00016786-15', 'NCGC00025190-01', 'NCGC00025190-02', 'NCGC00025190-03', 'NCGC00025190-04', 'NCGC00025190-05', 'NCGC00025190-07', 'NCGC00025190-08', 'NCGC00025190-09', 'NCGC00025190-10', '(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxohydroisobenzofuran-5-yl)-4-methylhex -4-enoic acid', '-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (E)-', 'BM164624', 'Mycophenolic Acid - CAS 24280-93-1', 'SBI-0051945.P003', 'A-249', 'M2216', 'NS00000399', 'SW196951-2', 'C20380', 'D05096', 'EN300-122327', 'M 5255', 'M02087', 'AB00052466-13', 'AB00052466-14', 'AB00052466_15', 'AB00052466_16', 'EN300-1273238', 'A817192', 'Mycophenolate mofetil impurity, mycophenolic acid-', 'Q420553', 'SR-01000597602-1', 'SR-01000597602-3', 'SR-01000597602-4', 'BRD-K63750851-001-06-6', 'BRD-K63750851-001-13-2', 'Z2315575694', 'MYCOPHENOLATE MOFETIL IMPURITY, MYCOPHENOLIC ACID- [USP IMPURITY]', 'MYCOPHENOLATE MOFETIL IMPURITY, MYCOPHENOLIC ACID-(USP IMPURITY)', 'Mycophenolic acid, powder, BioReagent, suitable for cell culture, >=98%', '6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid;NSC 129185', '6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthanlanyl)-4-methyl-4-hexanoic acid', '(E)-6-(1,3-dihydro-4-hydroxy-6- methoxy-7-methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoic acid', '(E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoic acid', '1162256-90-7', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)- (9CI)', '4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, (E)- (8CI)', '4-Hexenoic acid,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5- isobenzofuranyl)-4-methyl-, (E)-', 'E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid', 'mycophenolic acid', 'Mycophenolic acid', '24280-93-1']	320.125988	1.58956	both	mcedrug	pluskal_fda_drugs_5005_C5_id
JMZOMFYRADAWOG-UHFFFAOYSA-N	JMZOMFYRADAWOG	COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC	COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC	Bifendate	"['Bifendate', '73536-69-3', 'Bifendatatum', ""Dimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate"", '.alpha.-ddb', ""7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester"", 'methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate', 'Dimethyl dicarboxylate biphenyl', 'Diphenyl dimethyl bicarboxylate', 'MFCD01751431', '0G32E321W1', 'alpha-diphenyldicarboxylate', 'Bifendate,(S)', 'biphenyl dimethyl-dicarboxylate', 'diphenyl dimethyl dicarboxylate', 'CCRIS 7767', 'BRN 5461320', 'dimethyl diphenyl bicarboxylate', 'UNII-0G32E321W1', 'Bifendate, (R)-', 'Bifendate, (S)-', 'CE2LBA6CBR', ""Dimethyl 7,7'-dimethoxy-(4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylate"", ""Dimethyl-4,4'-dimethoxyl-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylate"", 'BIFENDATE [WHO-DD]', ""Dimethyl 4,4'-dimethoxy-5,6,5',6'-bis(methylenedioxy)biphenyl-2,2'-dicarboxylate"", 'PP685NHP9Z', 'SCHEMBL896166', 'CHEMBL105184', 'DTXSID40223736', 'BCP12613', 'BDBM50289527', 's4890', 'AKOS015895317', 'CCG-268865', 'CS-W019577', 'HY-W018791', 'SB67338', ""(4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester"", 'AS-13115', 'SY021274', 'B6112', 'FT-0602821', 'NS00116009', 'A866077', 'Q27236735', ""2,2'-Dimethoxycarbonyl-4,4'-dimethoxy-5,6,5',6'-bismethylenedioxybiphenyl"", ""Dimethyl 7,7'-dimethoxy-4,4'-bibenzo[d][1,3]dioxole-5,5'-dicarboxylate"", ""Dimethyl7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-,dimethyl ester"", ""DIMETHYL-4,4'-DIMETHOXY-5,6,5',6'-DIMETHYLENEDIOXYBIPHENYL-2,2'-DICARBOXYLATE"", ""(4,4'-BI-1,3-BENZODIOXOLE)-5,5'-DICARBOXYLIC ACID, 7,7'-DIMETHOXY-, 5,5'-DIMETHYL ESTER"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester, (4R)-"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester, (4S)-"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester, (R)-"", ""[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester, (S)-"", '111897-25-7', '111897-26-8', ""Dimethyl 7 pound not7'-dimethoxy-[4 pound not4'-bibenzo[d][1 pound not3]dioxole]-5 pound not5'-dicarboxylate"", 'Dimethyl 7,7 inverted exclamation mark -Dimethoxy-[4,4 inverted exclamation mark -bi-1,3-benzodioxole]-5,5 inverted exclamation mark -dicarboxylate', 'Bifendate', 'Bifendate', '73536-69-3']"	418.089997	-0.8624999999999985	positive	mcedrug	pluskal_fda_drugs_5005_C6_id
QPCVHQBVMYCJOM-UHFFFAOYSA-N	QPCVHQBVMYCJOM	CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1	CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1	Propiverine	['Propiverine', '60569-19-9', '1-Methylpiperidin-4-yl 2,2-diphenyl-2-propoxyacetate', '(1-methyl-4-piperidyl) 2,2-diphenyl-2-propoxy-acetate', 'Propiverine [INN]', '(1-methylpiperidin-4-yl) 2,2-diphenyl-2-propoxyacetate', '1-Methyl-4-piperidyl diphenylpropoxyacetate', 'CHEBI:8493', 'Mictonetten', 'Propiverine (INN)', '468GE2241L', 'Propiverino', 'Propiverinum', 'Propiverinum [INN-Latin]', 'Propiverino [INN-Spanish]', 'NCGC00181103-01', 'Propiverine [INN:BAN]', '1-Methyl-4-piperidyl O-propylbenzilate', 'UNII-468GE2241L', '1-Methyl-4-piperidyl 2,2-diphenyl-2-propoxyacetate', '1-Methyl-4-piperidinyl alpha-phenyl-alpha-propoxybenzeneacetate', 'PROPIVERINE [MI]', 'SCHEMBL94695', 'PROPIVERINE [WHO-DD]', 'CHEMBL1078261', 'DTXSID5048265', 'AKOS016012153', 'Benzeneacetic acid, alpha-phenyl-alpha-propoxy-, 1-methyl-4-piperidinyl ester', 'DB12278', 'HY-116408', 'CS-0065396', 'NS00002772', 'C07852', 'D08441', '1-Methyl-4-piperidinyl diphenyl(propoxy)acetate #', 'A903955', 'EN300-25916822', 'Q904321', 'Diphenyl-propoxyessigsaeure-1-methylpiperidin-4-ylester', 'Diphenylpropoxyacetic acid, 1-methylpiperidin-4-yl ester', 'propiverine hydrochloride', '54556-98-8', 'Mictonorm', 'Propiverine (hydrochloride)', '1-Methyl-4-piperidyl diphenylpropoxyacetate hydrochloride', 'DTXSID1046847', 'NSC-172140', 'Propiverine hydrochloride [JAN]', 'DTXCID9026847', 'Detrunorm', 'DC4GZD10H3', 'CAS-54556-98-8', 'P-4', 'Mictonorm (TN)', 'propiverin hydrochloride', 'Bup-4 (TN)', 'CHEBI:8494', 'SCHEMBL1034248', 'CHEMBL2359059', 'KFUJMHHNLGCTIJ-UHFFFAOYSA-N', 'Propiverine hydrochloride (JP17)', 'BCP09576', 'Tox21_112719', '(1-methylpiperidin-4-yl) 2,2-diphenyl-2-propoxyacetate;hydrochloride', 'NSC172140', 's4931', 'PROPIVERINE HYDROCHLORIDE [MI]', 'AKOS015962920', 'Tox21_112719_1', 'AC-2076', 'AC-8718', 'CCG-268683', 'HY-116408A', 'NCGC00181103-02', 'MS-26899', 'PROPIVERINE HYDROCHLORIDE [WHO-DD]', 'CS-0091435', 'D01007', 'G13012', 'Q27276325', '(1-Methylpiperidin-4-yl)2,2-diphenyl-2-propoxyacetate hydrochloride', '(1-methyl-3,4,5,6-tetrahydro-2h-pyridin-4-yl)2,2-diphenyl-2-propoxy acetate HCl', 'Propiverine', 'Propiverine (hydrochloride)', '54556-98-8']	367.214744	3.884780000000003	positive	mcedrug	pluskal_fda_drugs_5005_C6_id
PCHKPVIQAHNQLW-CQSZACIVSA-N	PCHKPVIQAHNQLW	NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12	Niraparib	['Niraparib', '1038915-60-4', 'MK-4827', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide', 'MK4827', 'UNII-HMC2H89N35', 'MK 4827 (Base)', 'Niraparib [USAN]', 'HMC2H89N35', '2-{4-[(3s)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide', 'MK 4827', 'MK-4827 (Niraparib)', 'ZL-2306', 'JNJ-64091742', '2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide', 'CHEMBL1094636', 'CHEBI:176844', 'DTXSID50146129', 'Niraparib (USAN)', '2H-INDAZOLE-7-CARBOXAMIDE, 2-(4-(3S)-3-PIPERIDINYLPHENYL)-', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide;MK-4827', 'compound 56 (PMID 19873981)', 'compound 56 [PMID 19873981]', 'Niraparib [USAN:INN]', 'niraparibum', '2-(4-((3S)-piperidin-3-yl)phenyl)indazole-7-carboxamide', '2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide', '2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide', '2-(4-((3S)-PIPERIDIN-3-YL)PHENYL)-2H-INDAZOLE-7-CARBOXAMIDE', 'C19H20N4O', '3JD', 'Zejula (TN)', 'NIRAPARIB [INN]', 'NIRAPARIB [MI]', 'MK-4827(Niraparib)', 'NIRAPARIB [WHO-DD]', 'GTPL8275', 'SCHEMBL1421875', 'DTXCID8068620', 'AMY4192', 'EX-A290', 'L01XX54', 'MK-4827 (PARP-1)', 'BDBM50316226', 'MFCD17779309', 'NSC754355', 'NSC800020', 's2741', 'AKOS016004869', 'BCP9000940', 'CCG-267709', 'CS-0780', 'DB11793', 'MK-4827/MK4827', 'NSC-754355', 'NSC-800020', 'NCGC00346435-01', 'NCGC00346435-04', 'AC-28447', 'AS-35248', 'HY-10619', 'Akeega (niraparib and abiraterone acetate)', 'BCP0726000077', 'NS00072574', 'D10140', 'EN300-7364833', 'A857972', 'Q25326660', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]-; 2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide; Niraparib; Zejula; MK-4827', 'Niraparib (tosylate)', '1038915-73-9', 'Niraparib', 'Niraparib (tosylate)', '1038915-73-9']	320.163711	1.8635500000000005	positive	mcedrug	pluskal_fda_drugs_5005_C6_id
QOYHHIBFXOOADH-UHFFFAOYSA-N	QOYHHIBFXOOADH	O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2	O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2	Fluspirilene	['Fluspirilene', 'Redeptin', '1841-19-6', 'Imap', 'Fluspirilen', 'R 6218', 'McN-JR-6218', 'Fluspirilenum [INN-Latin]', 'Fluspirileno [INN-Spanish]', 'Fluspiriline', '8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', 'R 6218;Redeptin', 'R-6218', 'C5QA4GLR9M', '1-Phenyl-4-oxo-8-(4,4-bis(4-fluorophenyl)butyl)-1,3,8-triazaspiro(4,5)decane', '8-(4,4-Bis(p-fluorophenyl)butyl)-1-phenyl-1,3,8-triazaspiro-(4.5)decan-4-one', 'CHEMBL46516', 'DTXSID7045152', 'Fluspirilene (R 6218; Redeptin)', '1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4,4-bis(4-fluorophenyl)butyl)-1-phenyl-', 'NCGC00015424-04', 'NCGC00015424-11', 'Fluspirileno', 'Fluspirilenum', 'CAS-1841-19-6', '1,3,8-Triazaspiro[4.5]decan-4-one, 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-', 'DTXCID5025152', 'Fluspirilene [USAN:INN:BAN]', 'SMR000058304', 'Imap (TN)', 'Lopac-F-100', 'SR-01000075385', 'EINECS 217-418-6', 'UNII-C5QA4GLR9M', 'Fluspirilene (USAN/INN)', 'BRN 0633853', '8-(4,4-bis(4-fluorophenyl)butyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', 'Prestwick0_000906', 'Prestwick1_000906', 'Prestwick2_000906', 'Prestwick3_000906', 'FLUSPIRILENE [MI]', 'F-100', 'FLUSPIRILENE [INN]', 'GTPL85', '8-[4,4-bis(4-fluorophenyl)butyl]-4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one', 'FLUSPIRILENE [USAN]', 'cid_3396', 'Lopac0_000518', 'Oprea1_804941', 'SCHEMBL42082', 'BSPBio_000752', 'BSPBio_001343', 'FLUSPIRILENE [MART.]', '5-26-04-00097 (Beilstein Handbook Reference)', 'MLS000069357', 'MLS001333730', 'FLUSPIRILENE [WHO-DD]', 'SPBio_002951', 'McN-JR 6218', 'BPBio1_000828', 'BDBM26948', 'CHEBI:93369', 'TQP0727', 'HMS1570F14', 'HMS1791D05', 'HMS1989D05', 'HMS2089C15', 'HMS2097F14', 'HMS2233B20', 'HMS3261H17', 'HMS3372H20', 'HMS3402D05', 'HMS3714F14', 'FLUSPIRILENE [EP MONOGRAPH]', 'BCP09254', 'HY-B1655', 'Tox21_110142', 'Tox21_500518', 'MFCD00055137', 'NSC772296', '8-[4,4-bis(p-Fluorophenyl)butyl]-1-phenyl-1,3,8-triazino[4.5]decan-4-one', 'AKOS015969747', 'Tox21_110142_1', 'CCG-204608', 'DB04842', 'LP00518', 'NSC-772296', 'SDCCGSBI-0050501.P002', '1,3,8-Triazaspiro[4.5]decan-4-one, 8-[4,4-bis(p-fluorophenyl)butyl]-1-phenyl-', 'NCGC00015424-01', 'NCGC00015424-02', 'NCGC00015424-03', 'NCGC00015424-05', 'NCGC00015424-06', 'NCGC00015424-07', 'NCGC00015424-08', 'NCGC00015424-09', 'NCGC00015424-10', 'NCGC00015424-15', 'NCGC00016595-01', 'NCGC00093913-01', 'NCGC00093913-02', 'NCGC00093913-03', 'NCGC00093913-04', 'NCGC00093913-05', 'NCGC00261203-01', 'AS-16749', 'AB00513956', 'CS-0013609', 'EU-0100518', 'NS00010091', 'D02629', 'G12130', 'AB00513956-10', 'EN300-18531108', 'L001195', 'Q408300', 'J-011797', 'SR-01000075385-1', 'SR-01000075385-5', 'BRD-K77947974-001-04-9', 'ETHYL1-(TERT-BUTYL)-4,5-DIOXOPYRROLIDINE-3-CARBOXYLATE', 'Fluspirilene, European Pharmacopoeia (EP) Reference Standard', '8-(4,4-Bis(p-fluorophenyl)butyl)-1-phenyl-1,3,8-triazaspiro(4,5)decan-4-one', 'Fluspirilene; 8-[4,4-bis(4-Fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', 'Fluspirilene', 'Fluspirilene', '1841-19-6']	475.243519	4.815370000000005	positive	mcedrug	pluskal_fda_drugs_5005_C6_id
YUUAYBAIHCDHHD-UHFFFAOYSA-N	YUUAYBAIHCDHHD	COC(=O)CCC(=O)CN	COC(=O)CCC(=O)CN	Methyl aminolevulinate	['Methyl aminolevulinate', 'Metvix', '33320-16-0', 'methyl 5-amino-4-oxopentanoate', 'Aminolevulinic acid methyl ester', 'methyl 5-aminolevulinate', '5-Aminolevulinic acid methyl ester', 'methyl aminolaevulinate', 'methyl delta-aminolevulinate', 'Methylaminolevulinate', 'Pentanoic acid, 5-amino-4-oxo-, methyl ester', '585NM85KYM', 'CHEBI:724125', 'D-Aminolevulinicacidmethylesterhydrochloride', 'MAOP cpd', 'NCGC00018251-03', 'UNII-585NM85KYM', 'Levulinic acid, 5-amino-, methyl ester', 'methyl5-amino-4-oxopentanoate', 'methyl-aminolevulinate', 'Methyl-5-aminolevulinate', 'SCHEMBL8521', '5-Aminolavulinsauremethylester', 'CHEMBL1096562', 'DTXSID3048570', 'YUUAYBAIHCDHHD-UHFFFAOYSA-N', 'METHYL AMINOLEVULINATE [MI]', 'HY-A0169', 'METHYL AMINOLEVULINATE [VANDF]', 'AKOS006220489', 'DB00992', 'METHYL AMINOLEVULINATE [WHO-DD]', 'NCGC00018251-01', 'NCGC00018251-02', 'NCGC00018251-04', 'NCGC00018251-05', '5-amino-4-oxo-pentanoic acid methyl ester', 'CS-0017508', 'FT-0760150', 'NS00003987', 'D08204', 'EN300-245968', 'Q619603', 'Methyl aminolevulinate (hydrochloride)', '79416-27-6', 'Methyl aminolevulinate', 'Methyl aminolevulinate (hydrochloride)', '79416-27-6']	145.073893	-0.5326000000000002	positive	mcedrug	pluskal_fda_drugs_5005_C6_id
VIQCGTZFEYDQMR-UHFFFAOYSA-N	VIQCGTZFEYDQMR	CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	Fluphenazine decanoate	['Fluphenazine decanoate', '5002-47-1', 'Modecate', 'Fluphenazine depot', 'Moditen depot', 'Dapotum D', 'Prolixin decanoate', 'Lyogen', 'Flufenazine decanoate', 'Fluorophenazine decanoate', 'Fluphenazine O-decanoate', 'Fluphenaline decanoate', 'SQ 10,733', 'CCRIS 3954', 'Dapotum depot', 'UNII-FMU62K1L3C', 'Anatensol decanoate', 'EINECS 225-672-4', 'FMU62K1L3C', 'NSC 169510', 'NSC-169510', '2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl decanoate', 'BRN 0599852', 'DEPOT', '2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethyl decanoate', 'QD-10733', 'SQ-10733', '2-(4-(3-(2-(Trifluoromethyl)-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethyl decanoate', '2-(4-(3-(2-(Trifluoromethyl)phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl decanoate', 'CHEBI:5124', 'Decanoic acid, 2-(4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl ester', 'DTXSID7023069', 'NSC169510', 'Decanoic acid, 2-(4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl ester', 'Fluphenazine decanoate [USP:BAN:JAN]', 'Decanoic acid, 2-[4-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl ester', 'Decanoic acid, 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl ester', 'Moditen-depo', 'FLUPHENAZINE DECANOATE (MART.)', 'FLUPHENAZINE DECANOATE [MART.]', 'Fluphenazine decanoate (USP:BAN:JAN)', 'DECANOIC ACID, 2-(4-(3-(2-(TRIFLUOROMETHYL)-10H-DECANOATE PHENOTHIAZIN-10-YL)PROPYL)-1-PIPERAZINYL)ETHYL ESTER', 'Fluphenazinedecanoate', 'FLUPHENAZINE DECANOATE (EP MONOGRAPH)', 'FLUPHENAZINE DECANOATE (USP IMPURITY)', 'FLUPHENAZINE DECANOATE [EP MONOGRAPH]', 'FLUPHENAZINE DECANOATE [USP IMPURITY]', 'ftorphenazine decanoate', 'FLUPHENAZINE DECANOATE (USP MONOGRAPH)', 'FLUPHENAZINE DECANOATE [USP MONOGRAPH]', 'Prolixin decanoate (TN)', '2-[4-[3-[2-(Trifluoromethyl)phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl decanoate', 'Fluphenazine decanoate (JAN/USP)', 'Fluphenazini decanoas', 'fluphenazine-decanoate', 'N-Fmoc-L-alanine-d4', 'SCHEMBL41288', 'MLS006010097', 'DTXCID703069', 'CHEMBL1200854', 'Fluphenazine Decanoate (~90%)', 'FLUPHENAZINE DECANOATE [MI]', 'BCP18078', 'HY-B1904', 'FLUPHENAZINE DECANOATE [JAN]', 'MFCD00798504', 'FLUPHENAZINE DECANOATE [VANDF]', 'AKOS003589045', 'FLUPHENAZINE DECANOATE [WHO-DD]', 'FLUPHENAZINE DECANOATE [WHO-IP]', 'NCGC00386699-01', 'AS-11646', 'SMR004701239', 'FLUPHENAZINE DECANOATE [ORANGE BOOK]', 'CS-0013962', 'FLUPHENAZINI DECANOAS [WHO-IP LATIN]', 'NS00020519', 'C07956', 'D00793', 'G12652', 'A827938', 'FLUPHENAZINE ENANTHATE IMPURITY C [EP IMPURITY]', 'Q27278080', 'WLN: T C666 BN ISJ EXFFF B3- AT6N DNTJ D2OV9', 'Decanoic acid, 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl ester (7CI,8CI)', 'Fluphenazine decanoate', 'Fluphenazine decanoate', '5002-47-1']	591.310633	6.967750000000008	positive	mcedrug	pluskal_fda_drugs_5005_C6_id
OLZAGZCCJJBKNZ-SYLRKERUSA-N	OLZAGZCCJJBKNZ	O=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	Helicid	['Helicid', '80154-34-3', 'Helicide', '4-(((2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde', '4-Formylphenyl beta-D-Allopyranoside', '4-FORMYLPHENYL B-D-ALLOPYRANOSIDE', 'CHEMBL201358', '4-(BETA-D-ALLOPYRANOSYLOXY)-BENZALDEHYDE', '4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde', 'Hilicidum', '4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzaldehyde', 'Benzaldehyde, 4-(b-D-allopyranosyloxy)-', 'Helicid,(S)', 'SCHEMBL17822698', 'CHEBI:189486', 'HMS3885A06', 'HY-N0343', '4-formylphenyl-O-b-d-allopyranoside', 'BDBM50177404', 'MFCD00210992', 's3797', '4-beta-D-Allopyranosyloxy)benzaldehyde', 'AKOS025310966', 'CCG-267289', '4-(beta-D-Allopyranosyloxy)benzaldehyde', 'AS-30535', 'CS-0008901', 'F0542', 'A839856', 'Helicide; Helicidum;4-Formylphenyl--D-allopyranoside', '4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)benzaldehyde', 'Helicid', 'Helicid', '80154-34-3']	284.089603	-1.83932	negative	mcedrug	pluskal_fda_drugs_5005_C6_id
FKENQMMABCRJMK-RITPCOANSA-N	FKENQMMABCRJMK	CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O	CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	SULBACTAM	['SULBACTAM', '68373-14-8', 'sulbactam acid', 'Betamaze', 'Penicillanic Acid Sulfone', 'Sulbactamum', '(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', 'penicillanic acid 1,1-dioxide', '(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide', 'UNII-S4TF6I2330', 'CHEBI:9321', 'CP 45899', 'DTXSID1023605', 'CP-45,899', 'S4TF6I2330', 'EINECS 269-878-2', 'Sulbactamum [INN-Latin]', 'CHEMBL403', 'NSC-759886', 'CP45899', 'CP-45899', '(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CP-458992', 'DTXCID503605', 'MFCD00867005', 'Sulbactam (INN)', '68373-14-8 (free acid)', '2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid', 'NSC 759886', 'Sulbactam 100 microg/mL in Acetonitrile', 'SULBACTAM [INN]', 'Sulbactamum (INN-Latin)', 'SULBACTAM (MART.)', 'SULBACTAM [MART.]', 'SULBACTAM (USP-RS)', 'SULBACTAM [USP-RS]', '(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure 4,4-dioxid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S-cis)-', 'SMR000387064', 'Sulbactam (sodium salt)', 'CAS-68373-14-8', 'SULTAMICILLIN IMPURITY A (EP IMPURITY)', 'SULTAMICILLIN IMPURITY A [EP IMPURITY]', 'Sulbactam [INN:BAN]', 'SR-01000760610', 'Penicillanic acid dioxide', 'Sulfone, Penicillanic Acid', 'Sulbactam,(S)', '0RN', 'Betamaze sodium salt;CP45899 sodium salt', 'SULBACTAM [MI]', 'SULBACTAM [VANDF]', 'NCGC00159487-06', 'Sulbactam; Sulbactam Acid', 'SULBACTAM [WHO-DD]', 'SCHEMBL47781', 'MLS001048859', 'MLS001304017', 'Penicillanic acid S,S-dioxide', 'GTPL10769', 'J01CG01', 'FKENQMMABCRJMK-RITPCOANSA-N', 'HMS2090E07', 'HMS2269A12', 'HMS3651C06', 'HMS3715B09', 'BCP13271', 'EX-A2000', 'HY-B0334', 'Tox21_113642', 'BDBM50021954', 's1958', 'AKOS004119988', 'Tox21_113642_1', 'CCG-221124', 'DB09324', 'KS-5198', 'Sulbactam, analytical reference material', 'NCGC00159336-02', 'NCGC00159336-03', 'NCGC00159336-05', 'AC-18973', 'BS167314', 'NS00007741', 'S0868', 'C07770', 'D08533', 'EN300-122646', 'AB00698109-06', 'AB00698109-08', 'AB00698109_09', 'A836122', 'Q423393', 'SR-01000760610-2', 'SR-01000760610-3', 'BRD-K44133266-001-10-0', 'Z1563146038', 'Sulbactam, European Pharmacopoeia (EP) Reference Standard', 'Sulbactam, United States Pharmacopeia (USP) Reference Standard', '(2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid4,4-dioxide', '3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', 'Sulbactam for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-dimethyl-4,4,7-tris(oxidanylidene)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo-[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', '(2S,5R)?-?3,3-?dimethyl-?7-?oxo-?4-?thia-?1-?azabicyclo[3.2.0]?heptane-?2-?carboxylic acid 4,4-dioxide', '(S)-3,3-Dimethyl-7-(R)-oxo-4,4-dioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid (Sulbactam)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-,4,4-dioxide, (2S, cis)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S,5R)-', 'SULBACTAM', 'Sulbactam', '68373-14-8']	233.035793	-0.794999999999999	negative	mcedrug	pluskal_fda_drugs_5005_C6_id
XVGOZDAJGBALKS-UHFFFAOYSA-N	XVGOZDAJGBALKS	CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1	CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1	Blonanserin	['Blonanserin', '132810-10-7', 'Lonasen', 'AD-5423', '2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine', 'Blonanserin [INN]', 'AD 5423', 'Blonanserin (Lonasen)', '2-(4-Ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta(b)pyridine', 'AQ316B4F8C', 'CHEMBL178803', 'DTXSID7048790', 'DSP-5423', '132810-10-7 (free base)', '2-(4-Ethyl-1-piperazinyl)-4-(p-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta(b)pyridine', 'NCGC00183858-01', '2-(4-ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine', 'Cycloocta(b)pyridine, 2-(4-ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-', 'CYCLOOCTA[B]PYRIDINE, 2-(4-ETHYL-1-PIPERAZINYL)-4-(4-FLUOROPHENYL)-5,6,7,8,9,10-HEXAHYDRO-', '2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.', 'C23H30FN3', 'Blonanserin (JAN/INN)', 'UNII-AQ316B4F8C', '2-(4-ETHYLPIPERAZIN-1-YL)-4-(4-FLUOROPHENYL)-5,6,7,8,9,10-HEXAHYDROCYCLOOCTA(B)PYRIDINE', 'AD5423', 'BLONANSERIN [MI]', 'BLONANSERIN [JAN]', 'Blonanserin(AD-5423)', 'BLONANSERIN [MART.]', 'BLONANSERIN [WHO-DD]', 'SCHEMBL119669', 'GTPL7670', 'DTXCID3028716', 'Blonanserin, >=98% (HPLC)', 'CHEBI:31296', 'AMY8830', 'EX-A663', 'HMS3740E13', 'BCP04236', 'Tox21_113267', 'BDBM50160807', 'MFCD00893838', 'PDSP1_000720', 'PDSP2_000710', 's2112', 'AKOS005145823', 'AC-1599', 'DB09223', 'SB17396', 'Cycloocta(b)pyridine, 2-(4-ethyl-1-piperazinyl)-4-(1-fluorophenyl)-5,6,7,8,9,10-hexahydro-', 'AS-11421', 'HY-13575', 'B4565', 'CAS-132810-10-7', 'NS00068341', 'D01176', 'AB01565798_02', 'L001392', 'SR-01000945256', 'Q4927426', 'SR-01000945256-1', '4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine', 'Blonanserin', 'Blonanserin', '132810-10-7']	367.242376	3.8185500000000014	positive	mcedrug	pluskal_fda_drugs_5005_C7_id
UIAGMCDKSXEBJQ-UHFFFAOYSA-N	UIAGMCDKSXEBJQ	COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1	COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1	nimodipine	"['nimodipine', '66085-59-4', 'Nimotop', 'Periplum', 'Admon', 'Nimodipino', 'Nimodipinum', 'Nymalize', 'BAY e 9736', 'Bay-e-9736', 'nemotan', 'Bay-E 9736', 'Nimodipinum [INN-Latin]', 'Nimodipino [INN-Spanish]', 'Nimodipine ap', 'Isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'DRG-0139', 'CHEBI:7575', '3-isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'UNII-57WA9QZ5WH', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 1-methylethyl ester', 'EINECS 266-127-0', '57WA9QZ5WH', 'NSC-758476', 'BRN 0459792', 'DTXSID5023370', 'MFCD00153848', '(+/-)-NIMODIPINE', 'MLS000863294', 'DTXCID003370', '3-(2-methoxyethyl) 5-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Nimodipine [USAN:USP:INN:BAN]', '2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', 'NSC 758476', 'NCGC00015714-09', 'SMR000058300', 'Nimodipinum (INN-Latin)', 'Nimodipino (INN-Spanish)', 'NIMODIPINE (MART.)', 'NIMODIPINE [MART.]', 'NIMODIPINE (USP-RS)', 'NIMODIPINE [USP-RS]', ""2,6-dimethyl-4-(3'-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3-beta-methoxyethyl ester 5-isopropyl ester"", 'NIMODIPINE (EP MONOGRAPH)', 'NIMODIPINE (USP IMPURITY)', 'NIMODIPINE [EP MONOGRAPH]', 'NIMODIPINE [USP IMPURITY]', 'NIMODIPINE (USP MONOGRAPH)', 'NIMODIPINE [USP MONOGRAPH]', 'Nimodipine (USAN:USP:INN:BAN)', 'NimoGel', 'Nimotop(TM)', '1-methylethyl 2-(methyloxy)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-(2-METHOXYETHYL) 5-(1-METHYLETHYL) ESTER', 'SR-01000075335', 'NIMOTOP (TN)', 'nimodipina', 'NimoVent', 'Nimodipime,(S)', 'Nymalize (TN)', 'CAS-66085-59-4', 'NIMO', 'Nimodipine (Nimotop)', '3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'EG-1961', 'Opera_ID_14', 'Spectrum_001880', 'NIMODIPINE [MI]', 'SpecPlus_000716', 'Nimodipine (USP/INN)', 'NIMODIPINE [INN]', 'NIMODIPINE [JAN]', 'Prestwick0_000918', 'Prestwick1_000918', 'Prestwick2_000918', 'Prestwick3_000918', 'Spectrum2_001562', 'Spectrum3_000766', 'Spectrum4_000791', 'Spectrum5_001687', 'NIMODIPINE [USAN]', 'N-149', 'NIMODIPINE [VANDF]', 'NIMODIPINE [WHO-DD]', 'CBiol_001832', 'Lopac0_000891', 'SCHEMBL34041', 'BSPBio_000796', 'BSPBio_001397', 'BSPBio_002412', 'KBioGR_000117', 'KBioGR_001262', 'KBioSS_000117', 'KBioSS_002408', 'MLS000069381', 'MLS001076550', 'MLS001424155', 'MLS002154061', 'MLS002172461', 'MLS003899190', 'DivK1c_006812', 'SPECTRUM1503600', 'SPBio_001464', 'SPBio_002985', 'BPBio1_000876', 'GTPL2523', 'CHEMBL3197349', 'NIMODIPINE [ORANGE BOOK]', 'SCHEMBL22882841', 'KBio1_001756', 'KBio2_000117', 'KBio2_002403', 'KBio2_002685', 'KBio2_004971', 'KBio2_005253', 'KBio2_007539', 'KBio3_000233', 'KBio3_000234', 'KBio3_001632', '3-isopropyl 5-(2-methoxyethyl)', 'BRD8407', 'C08CA06', 'Bio1_000118', 'Bio1_000607', 'Bio1_001096', 'Bio2_000117', 'Bio2_000597', 'HMS1361F19', 'HMS1570H18', 'HMS1791F19', 'HMS1922E04', 'HMS1989F19', 'HMS2052M05', 'HMS2089H13', 'HMS2093G11', 'HMS2097H18', 'HMS2234B05', 'HMS3262D04', 'HMS3266O22', 'HMS3369G07', 'HMS3394M05', 'HMS3402F19', 'HMS3411I12', 'HMS3657I03', 'HMS3675I12', 'HMS3714H18', 'Pharmakon1600-01503600', '3,5-pyridinecarboxylic acid 2-methoxyethyl 1-methylethyl ester', 'AMY40399', 'BCP21152', 'BRD-8407', 'HY-B0265', '2,6-dimethyl-4-(3-nitrophenyl)-', 'Tox21_110202', 'Tox21_500891', 'BDBM50101971', 'CA-211', 'CCG-39340', 'NSC758476', 's1747', 'AKOS005174934', 'AKOS015852459', 'Nimodipine - CAS 66085-59-4', 'Tox21_110202_1', '1,4-dihydropyridine-3,5-dicarboxylate', 'AC-8484', 'CCG-101085', 'DB00393', 'KS-1304', 'LP00891', 'NC00335', 'SDCCGSBI-0050866.P004', 'IDI1_033867', 'isopropyl 2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'NCGC00015714-04', 'NCGC00015714-05', 'NCGC00015714-06', 'NCGC00015714-07', 'NCGC00015714-08', 'NCGC00015714-10', 'NCGC00015714-11', 'NCGC00015714-12', 'NCGC00015714-13', 'NCGC00015714-16', 'NCGC00015714-28', 'NCGC00021456-02', 'NCGC00024675-02', 'NCGC00024675-03', 'NCGC00024675-04', 'NCGC00024675-05', 'NCGC00024675-06', 'NCGC00024675-07', 'NCGC00024675-08', 'NCGC00024675-09', 'NCGC00261576-01', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-methoxyethyl 1-methylethyl ester', 'Nimodipine 100 microg/mL in Acetonitrile', 'O5-isopropyl O3-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'PD003072', 'PD033038', 'SMR002530605', 'SY076731', 'SBI-0050866.P003', 'AB00513963', 'EU-0100891', 'FT-0602600', 'N0896', 'NS00006836', 'SW219238-1', 'C07267', 'D00438', 'EN300-123527', 'F20554', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-', 'AB00053314-03', 'AB00053314-04', 'AB00053314_05', 'AB00053314_06', 'Q421429', 'SR-01000075335-1', 'SR-01000075335-2', 'SR-01000075335-4', 'SR-01000075335-5', 'SR-01000075335-7', 'BRD-A58048407-001-06-3', 'BRD-A58048407-001-09-7', 'Z53829207', 'BAY E 9736 pound>> BAY-E-9736 pound>> BAYE97', 'Nimodipine, British Pharmacopoeia (BP) Reference Standard', 'Nimodipine, European Pharmacopoeia (EP) Reference Standard', 'Nimodipine, United States Pharmacopeia (USP) Reference Standard', 'Nimodipine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Nimodipine for peak identification, EuropePharmacopoeia (EP) Reference Standard', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-methyloxyethyl 1-methylethyl ester', '2-Methoxyethyl 1-Methylethyl 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-,?2-methoxyethyl 1-methylethyl ester', '3-Isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate #', '3-isopropyl5-(2-methoxyethyl)2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate', 'O5-(2-methoxyethyl) O3-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'nimodipine', 'Nimodipine', '66085-59-4']"	418.174001	2.5354800000000006	both	mcedrug	pluskal_fda_drugs_5005_C7_id
FTALBRSUTCGOEG-UHFFFAOYSA-N	FTALBRSUTCGOEG	Nc1nc2c(cc(OC(F)(F)F)cc2)s1	Nc1nc2c(cc(OC(F)(F)F)cc2)s1	riluzole	['riluzole', '1744-22-5', 'Rilutek', '2-Amino-6-(trifluoromethoxy)benzothiazole', '6-(trifluoromethoxy)benzo[d]thiazol-2-amine', '6-(trifluoromethoxy)-1,3-benzothiazol-2-amine', 'RP-54274', 'Riluzolum', 'Riluzol', '2-amino-6-trifluoromethoxybenzothiazole', '2-Benzothiazolamine, 6-(trifluoromethoxy)-', '2-amino-6-(trifluoromethoxy)benzo[d]thiazole', 'Tiglutik', 'C8H5F3N2OS', 'PK-26124', 'RP 54274', 'Riluzol [INN-Spanish]', 'Riluzolum [INN-Latin]', 'Amino-2 trifluoromethoxy-6 benzothiazole', '2-Benzothiazolamine,6-(trifluoromethoxy)-', 'UNII-7LJ087RS6F', 'NSC-753433', 'NSC-759823', 'EXSERVAN', '7LJ087RS6F', 'MLS000069369', '6-(trifluoromethoxy)-2-benzothiazolamine', '6-Trifluoromethoxy-benzothiazol-2-ylamine', '2-Amino-6-(trifluoromethoxy)-benzothiazole', 'BHV-0223', 'CHEMBL744', 'BENZOTHIAZOLE, 2-AMINO-6-TRIFLUOROMETHOXY-', 'SMR000058231', 'CHEBI:8863', 'DTXSID3045192', 'Riluzole [USAN:USP:INN:BAN]', 'Tiglutik (thickened oral suspension)', 'MFCD00210213', 'NSC 753433', 'NSC 759823', 'NCGC00015882-09', 'Riluzol (INN-Spanish)', 'Riluzolum (INN-Latin)', 'RILUZOLE (MART.)', 'RILUZOLE [MART.]', 'RILUZOLE (USP-RS)', 'RILUZOLE [USP-RS]', 'RILUZOLE (USP IMPURITY)', 'RILUZOLE [USP IMPURITY]', 'DTXCID1025192', 'RILUZOLE (USP MONOGRAPH)', 'RILUZOLE [USP MONOGRAPH]', 'Riluzole (USAN:USP:INN:BAN)', 'Rilutek (TN)', 'CAS-1744-22-5', 'Amino-2 trifluoromethoxy-6 benzothiazole [French]', 'Riluzole, solid', 'Riluzole- Bio-X', 'BF-37', 'Riluzole (Rilutek)', 'Prestwick-03A08', '2 Amino 6 trifluoromethoxybenzothiazole', 'PK26124', 'TIGLUTIK KIT', 'Tocris-0768', 'PK 26124', 'Opera_ID_548', 'RILUZOLE [USAN]', 'Lopac-R-116', 'RILUZOLE [INN]', 'RILUZOLE [JAN]', 'RILUZOLE [MI]', 'Prestwick0_000167', 'Prestwick1_000167', 'Prestwick2_000167', 'Prestwick3_000167', 'Spectrum2_000550', 'Biomol-NT_000245', 'RILUZOLE [WHO-DD]', 'cid_5070', '2-amino-6-(trifluoromethoxy)-1,3-benzothiazole', 'Riluzole (JAN/USP/INN)', 'RILUZOLE [EMA EPAR]', 'Lopac0_001064', 'SCHEMBL78905', 'BSPBio_000033', 'BIDD:GT0055', 'SPBio_000599', 'SPBio_001954', 'RILUZOLE [ORANGE BOOK]', 'BPBio1_000037', 'BPBio1_000837', 'GTPL2326', 'BDBM30705', 'N07XX02', 'Bio1_000416', 'Bio1_000905', 'Bio1_001394', 'HMS1773G08', 'HMS2089O19', 'HMS2094G07', 'HMS2233E14', 'HMS3263E10', 'HMS3371A09', 'HMS3657E13', 'Pharmakon1600-01505348', 'AMY14166', 'BCP02142', 'HY-B0211', 'Riluzole - CAS 1744-22-5', 'Tox21_110252', 'Tox21_501064', 'AC-730', 'CCG-39528', 'HB6093', 'NSC753433', 'NSC759823', 's1614', 'AKOS000265071', 'Tox21_110252_1', 'DB00740', 'KS-5231', 'LP01064', 'SDCCGSBI-0051034.P003', '2-amino-6-trifluoromethoxy-benzothiazole', '6-(trifluoromethoxy)benzothiazol-2-amine', '6-trifluoromethoxy-2-amino-benzothiazole', 'NCGC00015882-01', 'NCGC00015882-02', 'NCGC00015882-03', 'NCGC00015882-04', 'NCGC00015882-05', 'NCGC00015882-06', 'NCGC00015882-07', 'NCGC00015882-08', 'NCGC00015882-10', 'NCGC00015882-11', 'NCGC00015882-12', 'NCGC00015882-13', 'NCGC00015882-15', 'NCGC00015882-28', 'NCGC00023141-02', 'NCGC00023141-04', 'NCGC00023141-05', 'NCGC00023141-06', 'NCGC00261749-01', '6-(trifluoromethoxy)-2-aminobenzothiazole', '6-trifluoromethoxybenzo[d]thiazol-2-amine', 'BR164340', 'SBI-0051034.P002', '2-Amino-6-(Trifluoromethoxy) Benzothiazole', '6-(Trifluoromethoxy)-2-amino-benzothiazole', 'EU-0101064', 'FT-0611194', 'NS00005892', 'R1174', 'SW196805-4', 'EN300-23782', '6-trifluoromethoxy-1,3-benzothiazol-2-ylamine', 'A13951', 'C07937', 'D00775', 'VU0239571-11', 'Q415744', 'SR-01000002997-3', 'BRD-K21283037-001-02-5', 'BRD-K21283037-003-03-9', 'BRD-K21283037-003-06-2', 'F3282-0020', 'Z164707762', 'Riluzole, United States Pharmacopeia (USP) Reference Standard', '2-Amino-6-(trifluoromethoxy)-1,3-benzothiazole;2-AMINO-6-(TRIFLUOROMETHOXY)BENZOTHIAZOLE', 'Riluzole hydrochloride', '850608-87-6', '2-Amino-6-trifluoromethoxybenzothiazole hydrochloride', '6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride', '6-(Trifluoromethoxy)benzo[d]thiazol-2-amine hydrochloride', 'SMR000449311', 'SR-01000002997', 'Prestwick_644', 'CPD000449311', 'PK26124 hydrochloride', 'C8H5F3N2OS.HCl', 'PK 26124 hydrochloride', 'MLS000758261', 'MLS001424008', 'SCHEMBL1394245', 'CHEMBL1531817', 'HY-B0211A', '2-Benzothiazolamine, 6-(trifluoromethoxy)-, monohydrochloride', '6-(trifluoromethoxy)-1,3-benzothiazol-2-amine hydrochloride', 'HMS1568B15', 'HB0548', 'AKOS024458639', 'CCG-100788', 'NC00038', 'NCGC00180988-01', 'MS-23832', 'CS-0020981', 'G13130', 'SR-01000002997-4', 'SR-01000002997-9', '2-Amino-6-(trifluoromethoxy)-benzothiazole hydrochloride', '6-(Trifluoromethoxy)benzo[d]thiazol-2-aminehydrochloride', 'riluzole', 'Riluzole hydrochloride', '850608-87-6']	234.007468	1.50566	positive	mcedrug	pluskal_fda_drugs_5005_C7_id
KCFYEAOKVJSACF-UHFFFAOYSA-N	KCFYEAOKVJSACF	CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12	CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12	Arbidol	['Arbidol', 'umifenovir', '131707-25-0', 'Umifenovir [INN]', 'ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate', 'ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate', 'MLS000777586', '93M09WW4RU', 'Umifenovir (INN)', '1H-Indole-3-carboxylic acid, 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-, ethyl ester', 'SMR000413980', '1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester', 'C22H25BrN2O3S', 'UNII-93M09WW4RU', '6-Bromo-4-dimethylaminomethyl-5-hydroxy-1-methyl-2-phenylsulfanylmethyl-1H-indole-3-carboxylic  acid ethyl ester', '75U', 'ETHYL 6-BROMO-4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-1-METHYL-2-((PHENYLSULFANYL)METHYL)-1H-INDOLE-3-CARBOXYLATE', 'Arbidol; Umifenovir', 'AR-1I9514', 'ChemDiv1_000732', 'UMIFENOVIR [WHO-DD]', 'Oprea1_384852', 'Oprea1_482224', 'MLS006011808', 'cid_131411', 'SCHEMBL1068701', 'CHEMBL1214598', 'BDBM83797', 'GTPL11089', 'HMS589B06', 'DTXSID60895015', 'CHEBI:134730', 'KCFYEAOKVJSACF-UHFFFAOYSA-N', 'HMS2760J21', 'BCP04187', 'EX-A3050', 'MFCD01326495', 'AKOS001485435', 'AT13213', 'DB13609', 'DT-0014', 'NCGC00246387-01', 'NCGC00246387-02', 'NCGC00246387-06', 'NCGC00246387-09', 'ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate', 'ethyl 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate', 'Ethyl 6-bromo-5-hydroxy-1-methyl-4-((dimethylamino)methyl)-2-[(phenylthio)methyl]-1H-indole-3-carboxylate', 'HY-14904', 'CS-0003625', 'NS00071612', 'D10558', 'AB00644670_06', 'A888382', 'Q27271599', '1-METHYL-2-((PHENYLTHIO)METHYL)-3-CARBETHOXY-4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-6-BROMINDOLE', '5674-91-9', '6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester', '6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]indole-3-carboxylic acid ethyl ester', '6-Bromo-4-dimethylaminomethyl-5-hydroxy-1-methyl-2-phenylsulfanylmethyl-1H-indole-3-carboxylic acid ethyl ester', '6-Bromo-5-hydroxy-4-methylaminomethyl-1-methyl-2-benzenesulfenylmethylindole-3-ethyl carboxylate', 'ethyl 6-bromanyl-4-[(dimethylamino)methyl]-1-methyl-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate', 'ethyl 6-bromo-5-hydroxy-4-dimethylaminomethyl-1-methyl-2-phenylthiomethylindole-3-carboxilate', 'Arbidol Hydrochloride', '131707-23-8', 'Arbidol HCl', 'Umifenovir hydrochloride', 'Ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate hydrochloride', 'Arbidol (hydrochloride)', '8CXV4OU367', 'Umifenovir (hydrochloride)', 'MFCD00344795', '1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester, hydrochloride (1:1)', 'ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;hydrochloride', 'ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-(phenylthiomethyl)-1H-indole-3-carboxylate hydrochloride', 'Umifenovir HCl', 'Ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate hydrochloride', 'C22H26BrClN2O3S', 'UNII-8CXV4OU367', '1H-INDOLE-3-CARBOXYLIC ACID, 6-BROMO-4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-1-METHYL-2-((PHENYLTHIO)METHYL)-, ETHYL ESTER, HYDROCHLORIDE (1:1)', 'Arbidol HCl (Umifenovir)', 'Arbidol HCl (Umifenovir)?', 'SCHEMBL247345', 'CHEMBL5179853', 'BCP26241', 'HY-14904A', 's2120', 'AKOS005111018', 'AC-1622', 'CCG-269804', 'CS-1999', 'EX-A3050-1', 'Umifenovir HCl; Umifenovir hydrochloride', 'UMIFENOVIR HYDROCHLORIDE [WHO-DD]', 'AM808019', 'AS-13265', 'SY225358', 'SW154718-2', 'A806299', 'SR-01000407641', 'J-501287', 'Q4475505', 'SR-01000407641-1', '(3S,4R,5R)-tetrahydro-2H-pyran-2,2,3,4,5-pentaol hydrochloride', '1H-INDOLE-3-CARBOXYLIC ACID, 6-BROMO-4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-1-METHYL-2-((PHENYLTHIO)METHYL)-, ETHYL ESTER, MONOHYDROCHLORIDE', '1H-Indole-3-carboxylic acid, 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-, ethyl ester, moonohydrochloride', '6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1h-indole-3-carboxylic acid ethyl ester hydrochloride', '6-BROMO-4-[(DIMETHYLAMINO)METHYL]-5-HYDROXY-1-METHYL-2-[(PHENYLTHIO)METHYL]-1H-INDOLE-3-CARBOXYLIC ACID ETHYL ESTER MONOHYDROCHLORIDE', 'ethyl 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate hydrochloride', 'Arbidol', 'Umifenovir (hydrochloride)', '131707-23-8']	476.076926	4.014030000000004	positive	mcedrug	pluskal_fda_drugs_5005_C7_id
OPYGFNJSCUDTBT-PMLPCWDUSA-N	OPYGFNJSCUDTBT	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C	Sultamicillin	"['Sultamicillin', '76497-13-7', 'sultamicilina', 'sultamicillinum', 'VD 1827', 'CP-49,952', 'CHEBI:51770', '65DT0ML581', '76497-13-7 (free)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-,[[[(2S,5R)-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl]carbonyl]oxy]methylester, (2S,5R,6R)-', 'VD-1827', 'CP-49952', '(((2S,5R,6R)-6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)oxy)methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide', '({6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl}oxy)methyl 2,2-dimethylpenam-3alpha-carboxylate 1,1-dioxide', '[(2,2-dimethyl-1,1-dioxidopenam-3alpha-carbonyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate', '[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Hydroxymethyl (2S,5R,6R)-6-((R)-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate, (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate (ester) S,S-dioxide', 'Sultamicilina [Spanish]', 'Sultamicillinum [Latin]', 'CP 49952', 'UNII-65DT0ML581', 'Sultamicillin [USAN:INN:BAN]', 'Hydroxymethyl (2S,5R,6R)-6-[(R)-(2-amino-2-phenylacetamido)]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (ester) S,S-dioxide', 'SULTAMICILLIN [MI]', 'SULTAMICILLIN [INN]', 'Sultamicillin (USAN/INN)', 'SULTAMICILLIN [USAN]', 'SCHEMBL34392', 'SULTAMICILLIN [MART.]', 'SULTAMICILLIN [WHO-DD]', 'CHEMBL506110', 'GTPL12290', 'DTXSID501010077', 'HY-N7115', 'SULTAMICILLIN [EP MONOGRAPH]', 'Sultamicillin for peak identification', 's5411', 'AKOS015963376', 'CCG-270182', 'DB12127', '(2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonyloxymethyl (2S,5R,6R)-6-((R)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carboxylat', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (((3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-2-yl)carbonyl)oxy)methyl ester, S,S-dioxide, (2S-(2alpha(2R*,5S*),5alpha,6beta(S*)))-', 'AS-14087', 'CS-0082687', 'NS00099024', 'D05972', 'EN300-19766280', ""6'-(2-AMINO-2-PHENYLACETAMIDO)PENICILLANOYLOXYMETHYL PENICILLANATE 1,1-DIOXIDE"", '[(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '1,1-DIOXOPENICILLANOYLOXYMETHYL 6-(D-.ALPHA.-AMINO-.ALPHA.-PHENYLACETAMIDO)PENICILLANATE', 'Sultamicillin', 'Sultamicillin', '76497-13-7']"	594.145421	-0.6433099999999978	both	mcedrug	pluskal_fda_drugs_5005_C7_id
ZNRGQMMCGHDTEI-FUNVUKJBSA-N	ZNRGQMMCGHDTEI	CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2	tropisetron	['tropisetron', '89565-68-4', 'Tropisetronum', 'Novaban', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate', 'Navoban', 'Tropisteron', 'ICS 205930', 'Tropisetron (INN)', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate', 'Navoban (TN)', 'ICF 205-930', 'CHEMBL56564', '6I819NIK1W', 'DTXSID2044137', 'CHEBI:32269', 'MFCD00864399', 'TROPISETRON [INN]', '1alphaH,5alphaH-Tropan-3alpha-yl indole-3-carboxylate', 'DTXCID40819895', 'Tropisetron (as hydrochloride)', 'rel-(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate', 'TKT', 'Lopac-T-104', 'CAS-89565-68-4', 'NSC-759842', 'Tropisetron [INN:BAN]', 'ICS-205930', 'Tropisetronum [INN-Latin]', 'UNII-6I819NIK1W', 'NCGC00015984-03', 'ICS-205-930', 'TROPISETRON [MI]', 'SDZ-ICS-930 free base', 'TROPISETRON [MART.]', 'SCHEMBL18297', 'SCHEMBL18298', 'SCHEMBL18299', 'GTPL260', 'TROPISETRON [WHO-DD]', 'ics205-930', 'SCHEMBL3953452', 'CHEMBL1289230', 'SCHEMBL13287285', 'CHEBI:94647', 'HMS2090D16', 'HMS3886M10', 'HY-B0072', 'Tox21_110272', 'BDBM50108392', 'PDSP1_000776', 'PDSP2_000764', 's5538', '(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate', 'AKOS015969677', 'Tox21_110272_1', 'CCG-267308', 'CS-1146', 'DB11699', '1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-', 'NCGC00015984-01', 'NCGC00015984-04', 'NCGC00161414-01', 'NCGC00161414-03', 'NCGC00390718-01', '89565-86-6', 'NS00006001', 'D02130', 'Q29428', 'AB00698553-07', 'AB00698553-09', 'EN300-18551093', 'EN300-27122033', 'BRD-K50866992-003-09-5', 'BRD-K50866992-003-10-3', 'Q27166461', 'Z2681891229', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-YL INDOLE-3-CARBOXYLATE', '(1R,3S,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 1H-INDOLE-3-CARBOXYLATE', '1H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester', 'Tropisetron (Hydrochloride)', '105826-92-4', 'tropisetron', 'Tropisetron (Hydrochloride)', '105826-92-4']	284.152478	2.4667700000000004	both	mcedrug	pluskal_fda_drugs_5005_C7_id
GGXKWVWZWMLJEH-UHFFFAOYSA-N	GGXKWVWZWMLJEH	CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O	CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O	famciclovir	['famciclovir', '104227-87-4', 'Famvir', 'BRL-42810', 'Famciclovirum', '2-(2-(2-Amino-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate', 'Famciclovirum [INN-Latin]', 'BRL 42810', '2-[(acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate', '[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate', 'CHEBI:4974', 'FCV', 'UNII-QIC03ANI02', 'QIC03ANI02', 'NSC-758921', 'Famciclovir (Famvir)', 'DTXSID0023038', 'HSDB 8121', '1,3-Propanediol, 2-(2-(2-amino-9H-purin-9-yl)ethyl)-, diacetate (ester)', '9-[4-acetoxy-3-(acetoxymethyl)but-1-yl]-2-aminopurine', '2-(2-(2-Amino-9H-purin-9-yl)ethyl)-1,3-propanediol diacetate (ester)', '9-(4-acetoxy-3-(acetoxymethyl)but-1-yl)-2-aminopurine', 'DTXCID403038', '2-(2-(2-amino-9H-purin-9-yl)ethyl)-1,3-propanediol diacetate', 'MFCD00866964', 'NSC 758921', 'NCGC00095133-01', 'Acetic acid 2-acetoxymethyl-4-(2-amino-purin-9-yl)-butyl ester', 'Famciclovir 100 microg/mL in Acetonitrile', '2-[2-(2-amino-9H-purin-9-yl)ethyl]-1,3-propanediol diacetate', 'Famciclovirum (INN-Latin)', 'FAMCICLOVIR (MART.)', 'FAMCICLOVIR [MART.]', 'FAMCICLOVIR (USP-RS)', 'FAMCICLOVIR [USP-RS]', 'Oravir', 'FAMCICLOVIR (USP MONOGRAPH)', 'FAMCICLOVIR [USP MONOGRAPH]', 'C14H19N5O4', '2-(2-(2-AMINO-9H-PURIN-9-YL)ETHYL)-1,3-PROPANEDIOL DIACETATE ESTER', '2-(acetoxymethyl)-4-(2-amino-4,5-dihydro-9H-purin-9-yl)butyl acetate', '2-[2-(2-Amino-9H-purin-9-yl)ethyl]-1,3-propanediol diacetate (ester)', '2-[2-(2-Amino-9H-purin-9-yl)ethyl]trimethylene diacetate;2-[2-(2-Amino-9H-purin-9-yl)ethyl]trimethylene diacetate', 'SMR000466375', 'Famvir (TN)', 'CAS-104227-87-4', 'SR-01000759358', '2-((acetyloxy)methyl)-4-(2-amino-9H-purin-9-yl)butyl acetate', 'Famciclovir [USAN:INN:BAN]', 'Famciclovir,(S)', 'BRL42810', 'Famciclovir, Bio-X', '1,3-diyl diacetate', 'Famciclovirum (Latin)', 'Spectrum_000466', 'FAMCICLOVIR [MI]', 'Spectrum2_001101', 'Spectrum3_001675', 'Spectrum4_000611', 'Spectrum5_001548', 'FAMCICLOVIR [INN]', 'FAMCICLOVIR [JAN]', 'FAMCICLOVIR [USAN]', 'CHEMBL880', 'FAMCICLOVIR [VANDF]', 'SCHEMBL2949', 'BSPBio_003489', 'FAMCICLOVIR [WHO-DD]', 'KBioGR_001162', 'KBioSS_000946', 'MLS000759505', 'MLS001424115', 'MLS006011896', 'Famciclovir (JAN/USP/INN)', 'SPECTRUM1505201', 'SPBio_001202', 'Famciclovir, >=98% (HPLC)', 'GTPL11629', 'KBio2_000946', 'KBio2_003514', 'KBio2_006082', 'KBio3_002709', '[2-(acetoxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate', 'FAMCICLOVIR [ORANGE BOOK]', 'J05AB09', 'S01AD07', 'HMS1922L09', 'HMS2051G22', 'HMS2090G10', 'HMS2093K12', 'HMS2232H09', 'HMS3262O08', 'HMS3370D14', 'HMS3393G22', 'HMS3656A04', 'HMS3715F03', 'Pharmakon1600-01505201', 'BCP21312', 'Diacetyl 6-deoxy-9-(4-hydroxy-3-hydroxymethyl-but-1-yl)guanine', 'Tox21_111442', 'Tox21_500793', 'AK-120', 'BDBM50248001', 'CCG-39277', 'NSC758921', 's2467', 'AKOS005556609', 'Tox21_111442_1', 'AB07547', 'AC-8066', 'CS-1357', 'DB00426', 'KS-5020', 'NC00156', 'NCGC00095133-02', 'NCGC00095133-03', 'NCGC00095133-04', 'NCGC00095133-06', 'NCGC00095133-15', 'NCGC00261478-01', 'BF164441', 'HY-17426', 'SBI-0206743.P001', 'F0842', 'FT-0602549', 'FT-0668461', 'NS00009533', 'SW197536-3', 'A19583', 'D00317', 'EN300-120645', '2-(2-(2-amino-9H-purin-9-yl)ethyl)propane-', 'AB00639952-06', 'AB00639952-08', 'AB00639952_09', 'AB00639952_10', 'Q420186', 'BRL-42810;BRL42810;BRL 42810;Famciclovirum', 'J-001134', 'SR-01000759358-4', 'SR-01000759358-5', '9-(4-Acetoxy-3-acetoxymethyl-1-butyl)-2-aminopurine', '9-(4-acetoxy-3-acetoxymethylbut-1-yl)-2-aminopurine', 'BRD-K45033733-001-02-3', 'BRD-K45033733-001-05-6', 'Z1530532759', '9-[4-acetoxy-3-(acetoxymethyl)butyl]-2-amino-9h purine', '[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)-butyl] acetate', '2-(2-(2-Amino-9H-purin-9-yl)ethyl)-propane-1,3-diyl diacetate', 'Famciclovir, United States Pharmacopeia (USP) Reference Standard', 'Famciclovir, Pharmaceutical Secondary Standard; Certified Reference Material', 'famciclovir', 'Famciclovir', '104227-87-4']	321.143704	-0.2680299999999993	positive	mcedrug	pluskal_fda_drugs_5005_C7_id
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	ZYGHJZDHTFUPRJ	O=c1ccc2ccccc2o1	O=c1ccc2ccccc2o1	coumarin	['coumarin', '91-64-5', '2H-Chromen-2-one', '2H-1-Benzopyran-2-one', 'cumarin', '1,2-Benzopyrone', 'chromen-2-one', 'Rattex', 'Coumarinic anhydride', 'Tonka bean camphor', 'Coumarine', 'cis-o-Coumarinic acid lactone', 'Coumarinic lactone', 'o-Hydroxycinnamic acid lactone', 'Benzo-alpha-pyrone', 'o-Hydroxycinnamic lactone', '2-Oxo-1,2-benzopyran', 'Kumarin', 'Benzo-a-pyrone', '2H-Benzo(b)pyran-2-one', '5,6-Benzo-2-pyrone', '2H-1-Benzopyran, 2-oxo-', 'Kumarin [Czech]', 'o-Hydroxyzimtsaure-lacton', '5,6-Benzo-alpha-pyrone', '2H-Benzo[b]pyran-2-one', 'Coumarinum', '1-Benzopyran-2-one', 'NCI C07103', 'Caswell No. 259C', 'o-Coumaric acid lactone', '103802-83-1', 'NSC 8774', 'CCRIS 181', 'cis-o-Coumaric acid anhydride', 'chromenone', 'EPA Pesticide Chemical Code 127301', 'DTXSID7020348', 'CHEBI:28794', 'BRN 0383644', 'HSDB 1623', '2-oxo-2H-1-benzopyran', 'o-Hydroxyzimtsaure-lacton [German]', 'AI3-00753', 'UNII-A4VZ22K1WT', 'NSC-8774', 'EINECS 202-086-7', 'A4VZ22K1WT', 'Nci-c07103', '2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone', '3-(2-Hydroxyphenyl)-2-propenoic delta-lactone', 'Benzo-.alpha.-pyrone', 'Cinnamic acid, o-hydroxy-, delta-lactone', 'Coumarin (prohibited)', 'NSC8774', 'o-hydroxycinnamic acid delta-lactone', 'MFCD00006850', 'CHEMBL6466', '2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone', 'DTXCID50348', 'MLS000028741', 'EC 202-086-7', '5-17-10-00143 (Beilstein Handbook Reference)', 'NCGC00091502-01', 'Coumarin, >=98%', 'SMR000059040', 'COUMARIN (IARC)', 'COUMARIN [IARC]', 'COUMARIN (MART.)', 'COUMARIN [MART.]', '2h-chromene-2-one', '2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone', '2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone', 'benzopyranone', 'coumarinac lactone', 'CAS-91-64-5', 'Coumarin [NF]', 'COU', '2H-Benzopyran-2-one', 'SR-01000721887', 'chromen-one', 'a coumarin', 'coumarin-', 'd-lactone', 'Venalot mono', 'alpha-benzopyrone', 'Coumarin Phenolic', 'Rattex Rodenticide', 'benzopyrylium olate', 'Coumarin (DCF)', 'Coumarin1513', '1, 2-Benzopyrone', 'a 1,2-benzopyrone', 'Venalot mono (TN)', 'Spectrum_001336', 'ST023509', 'COUMARIN [HSDB]', 'COUMARIN [INCI]', 'Opera_ID_268', '2H-Chromen-2-one #', '3-(2-hydroxyphenyl)-', 'COUMARIN [MI]', '2H-1-benzopyran-2-on', 'Spectrum2_000303', 'Spectrum3_001772', 'Spectrum4_001818', 'Spectrum5_000555', 'COUMARINUM [HPUS]', 'bmse000077', 'COUMARIN [WHO-DD]', 'Epitope ID:114082', 'SCHEMBL6252', 'WLN: T66 BOVJ', 'BSPBio_003263', 'KBioGR_002460', 'KBioSS_001816', 'MLS001148422', 'MLS002454395', '{2H-Benzo[b]pyran-2-one}', 'BIDD:ER0667', 'SPECTRUM1400208', 'SPBio_000266', 'Cinnamic acid, .delta.-lactone', 'Coumarin, >=99% (HPLC)', 'BDBM12342', 'KBio2_001816', 'KBio2_004384', 'KBio2_006952', 'KBio3_002764', 'GLXC-19130', 'HMS1923M11', 'HMS2091E19', 'HMS2232H18', 'HMS3369L08', 'HMS3652B05', 'HMS3885D09', 'Pharmakon1600-01400208', 'AMY37188', 'HY-N0709', 'Tox21_111141', 'Tox21_202427', 'Tox21_300057', 'CCG-38580', 'NSC755852', 's4170', 'COUMARIN (PROHIBITED) [FHFI]', 'AKOS000120175', 'Tox21_111141_1', '2H-chromen-2-one (ACD/Name 4.0)', 'CR-0048', 'CS-8148', 'DB04665', 'NSC-755852', 'SDCCGMLS-0066912.P001', 'USEPA/OPP Pesticide Code: 127301', 'NCGC00091502-02', 'NCGC00091502-03', 'NCGC00091502-04', 'NCGC00091502-05', 'NCGC00091502-06', 'NCGC00091502-07', 'NCGC00091502-08', 'NCGC00091502-09', 'NCGC00091502-11', 'NCGC00091502-12', 'NCGC00091502-16', 'NCGC00254092-01', 'NCGC00259976-01', 'Coumarin 1000 microg/mL in Acetonitrile', 'NCI60_041938', 'SBI-0061760.P002', 'Cinnamic acid, o-hydroxy-, .delta.-lactone', 'Coumarin, Vetec(TM) reagent grade, >=99%', 'NS00002381', 'SW220278-1', 'EN300-18115', 'BIM-0061760.0001', 'C05851', 'D07751', 'D81844', 'AB00375898_11', 'AB00375898_12', 'Coumarin, primary pharmaceutical reference standard', 'Q111812', 'CU-01000013121-2', 'Q-100890', 'SR-01000721887-2', 'SR-01000721887-3', 'BRD-K23913458-001-02-5', 'BRD-K23913458-001-13-2', 'Coumarin, certified reference material, TraceCERT(R)', 'Z57169486', 'Coumarin, European Pharmacopoeia (EP) Reference Standard', 'F3096-1712', 'COUMARIN (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]', 'COUMARIN (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]', 'D3E956C4-9541-4F57-9435-7D915C38E19E', 'InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6', '2h-1-benzopyran-2-one;coumarin;2h-chromen-2-one;coumarin   ;coumarin (2h-1-benzopyran-2-one) (chromen-2-one);2h-1-benzopyran-2-one coumarin 2h-chromen-2-one coumarin    coumarin (2h-1-benzopyran-2-one) (chromen-2-one)', 'coumarin', 'Coumarin', '91-64-5']	146.036779	2.26447	missing	mcedrug	pluskal_fda_drugs_5005_C7_id
KEIPNCCJPRMIAX-HNNXBMFYSA-N	KEIPNCCJPRMIAX	C=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	Futibatinib	['Futibatinib', 'TAS-120', '1448169-71-8', 'TAS120', 'Lytgobi', 'UNII-4B93MGE4AL', '4B93MGE4AL', 'Futibatinib [USAN]', 'TAS 120', '(S)-1-(3-(4-amino-3-((3,5-dimethoxyphenyl)ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one', 'TAS 120 [WHO-DD]', 'WHO 10879', '2-Propen-1-one, 1-((3S)-3-(4-amino-3-(2-(3,5-dimethoxyphenyl)ethynyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-pyrrolidinyl)-', '1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one', 'Example 2 (WO2013108809)', 'Example 2 [WO2013108809]', '1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-pyrrolidinyl]-2-propen-1-one', '1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one', 'futibatinibum', '1-((3S)-3-(4-Amino-3-((3,5-dimethoxyphenyl)ethynyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one', 'FUTIBATINIB [INN]', 'FUTIBATINIB [JAN]', 'FUTIBATINIB [WHO-DD]', 'Futibatinib (JAN/USAN/INN)', 'GTPL9786', 'CHEMBL3701238', 'SCHEMBL15345470', 'BDBM161389', 'AMY16930', 'BCP17213', 'EX-A1862', 'NSC813488', 'AKOS032945115', 'CS-6031', 'DB15149', 'NSC-813488', 'AC-35460', 'BS-15425', 'HY-100818', 'D11725', 'D77976', 'US9108973, 2', '1814961-20-0', 'Futibatinib', 'Futibatinib', '1448169-71-8']	418.175339	-0.0583699999999984	positive	mcedrug	pluskal_fda_drugs_5005_C8_id
HOKDBMAJZXIPGC-UHFFFAOYSA-N	HOKDBMAJZXIPGC	c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2	c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2	mequitazine	['mequitazine', '29216-28-2', 'Metaplexan', 'Primalan', 'Virginan', 'Mircol', 'Instotal', 'Vigigan', 'Mequitazina [Spanish]', 'Kitazemin', 'Mequitazina', '10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine', 'Mequitazinum [INN-Latin]', 'Mequitazina [INN-Spanish]', 'LM 209', 'LM-209', '10-(3-Quinuclidinylmethyl)phenothiazine', '10-(Quinuclidin-3-ylmethyl)-10H-phenothiazine', '(R)-(+)-Mequitazine', '10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine', '10H-Phenothiazine, 10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)-', 'Phenothiazine, 10-(3-quinuclidinylmethyl)-', 'NSC 303612', 'NSC303612', 'Butix', 'NSC-303612', 'MLS000757058', 'DTXSID8023262', 'CHEBI:31821', 'Y463242LY2', 'NCGC00183046-01', 'Mequitazinum', 'Zesulan', '10H-Phenothiazine, 10-(1-azabicyclo(2.2.2)oct-3-ylmethyl)-', 'DTXCID303262', 'Mequitazine [INN:BAN:DCF:JAN]', 'Kitazemin (TN)', 'SMR000528898', '3-Methylquinuclidinyl-10-phenothiazine', 'CAS-29216-28-2', 'EINECS 249-521-7', 'BRN 1150945', 'releas', 'UNII-Y463242LY2', 'MEQUITAZINE [MI]', 'MEQUITAZINE [INN]', 'MEQUITAZINE [JAN]', 'Mequitazine (JP17/INN)', 'MEQUITAZINE [MART.]', 'SCHEMBL18207', 'MEQUITAZINE [WHO-DD]', 'MLS001201790', 'CHEMBL73451', 'BDBM430669', 'HMS2231I03', 'HMS3369O08', 'HMS3604K05', 'HY-B2168', 'Tox21_113648', 'MFCD00869383', 'MFCD01706743', 's6435', 'AKOS000424971', 'AKOS022061643', 'Tox21_113648_1', 'AC-2365', 'CS-6222', 'DB01071', 'NCGC00183046-03', 'LS-14776', 'NCI60_002566', 'M2807', 'NS00001972', 'V0162', 'D01324', 'AB00691111-09', 'A819820', 'L000704', '10-(quinuclidin-3-ylmethyl)phenothiazine;Mequitazine', 'J-008412', 'J-017436', 'Q3333256', '10-{1-azabicyclo[2.2.2]octan-3-ylmethyl}-10H-phenothiazine', '(R)-10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine', 'mequitazine', 'Mequitazine', '29216-28-2']	322.15037	3.6538600000000026	positive	mcedrug	pluskal_fda_drugs_5005_C8_id
FIQOFIRCTOWDOW-BJLQDIEVSA-N	FIQOFIRCTOWDOW	CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O	CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O	Temocapril	['Temocapril', '111902-57-9', '2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic acid', '2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid', '18IZ008EU6', 'Temocapril (INN)', 'TEMOCAPRIL [INN]', 'Temocaprilum', '2-((2S,6R)-6-((S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YLAMINO)-5-OXO-2-(THIOPHEN-2-YL)-1,4-THIAZEPAN-4-YL)ACETIC ACID', 'Temocapril [INN:BAN]', 'Temocaprilum [INN-Latin]', 'UNII-18IZ008EU6', 'TEMOCAPRIL [MI]', 'TEMOCAPRIL [WHO-DD]', 'Discontinued See T017301', 'SCHEMBL188165', 'CHEMBL2110627', 'DTXSID3048239', 'GTPL11736', 'CHEBI:135771', 'CS622', 's2100', 'DB08836', 'NCGC00263583-02', '(2S-(2alpha,6beta(R*)))-6-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid', 'HY-100713', 'CS-0020063', 'NS00069246', 'D08566', 'AB01566891_01', 'Q7698194', '(+)-(2S,6R)-6-(((1S)-1-CARBOXY-3-PHENYLPROPYL)AMINO)TETRAHYDRO-5-OXO-2-(2-THIENYL)-1,4-THIAZEPINE-4(5H)-ACETIC ACID, 6-ETHYL ESTER', '1,4-Thiazepine-4(5H)-acetic acid, 6-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, (2S-(2alpha,6beta(R*)))-', '2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)aceticacid', 'temocapril hydrochloride', 'Temocapril HCl', '110221-44-8', 'Acecol', 'CS-622', 'Temocapril (hydrochloride)', 'DTXSID7046914', '8G820I95VP', '2-((2S,6R)-6-(((S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YL)AMINO)-5-OXO-2-(THIOPHEN-2-YL)-1,4-THIAZEPAN-4-YL)ACETIC ACID HYDROCHLORIDE', 'NCGC00181345-01', '2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride', 'DTXCID5026914', 'Acecol (TN)', 'CAS-110221-44-8', 'CS 622', 'CS-622 HCl', 'UNII-8G820I95VP', 'Temocapril hydrochloride [USAN:JAN]', 'SCHEMBL121391', 'CHEMBL2104499', 'CHEBI:32190', 'EX-A4436', 'HY-B0384', 'Tox21_112803', 'AC-757', 's2099', 'TEMOCAPRIL HYDROCHLORIDE [MI]', 'TEMOCAPRIL HYDROCHLORIDE [JAN]', 'AKOS015895256', 'Tox21_112803_1', 'CCG-269794', 'RS-5142', 'Temocapril hydrochloride (JP17/USAN)', 'TEMOCAPRIL HYDROCHLORIDE [USAN]', 'TEMOCAPRIL HYDROCHLORIDE [MART.]', 'NCGC00263583-01', 'TEMOCAPRIL HYDROCHLORIDE [WHO-DD]', '(+)-(2S,6R)-6-(((1S)-1-Carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid, 6-ethyl ester, monohydrochloride', 'SW219451-1', 'C71352', 'D01119', 'A802171', 'Q-102513', 'Q27270390', '1,4-THIAZEPINE-4(5H)-ACETIC ACID, 6-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)TETRAHYDRO-5-OXO-2-(2-THIENYL)-, HYDROCHLORIDE (1:1), (2S,6R)-', '1,4-Thiazepine-4-(5H)-acetic acid, 6-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, monohydrochloride, (2S-(2alpha,6beta(R*)))-', '2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid hydrochloride', 'Temocapril', 'Temocapril (hydrochloride)', '110221-44-8']	476.143964	2.8624800000000006	both	mcedrug	pluskal_fda_drugs_5005_C8_id
ZNRGQMMCGHDTEI-FUNVUKJBSA-N	ZNRGQMMCGHDTEI	CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2	tropisetron	['tropisetron', '89565-68-4', 'Tropisetronum', 'Novaban', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate', 'Navoban', 'Tropisteron', 'ICS 205930', 'Tropisetron (INN)', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate', 'Navoban (TN)', 'ICF 205-930', 'CHEMBL56564', '6I819NIK1W', 'DTXSID2044137', 'CHEBI:32269', 'MFCD00864399', 'TROPISETRON [INN]', '1alphaH,5alphaH-Tropan-3alpha-yl indole-3-carboxylate', 'DTXCID40819895', 'Tropisetron (as hydrochloride)', 'rel-(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate', 'TKT', 'Lopac-T-104', 'CAS-89565-68-4', 'NSC-759842', 'Tropisetron [INN:BAN]', 'ICS-205930', 'Tropisetronum [INN-Latin]', 'UNII-6I819NIK1W', 'NCGC00015984-03', 'ICS-205-930', 'TROPISETRON [MI]', 'SDZ-ICS-930 free base', 'TROPISETRON [MART.]', 'SCHEMBL18297', 'SCHEMBL18298', 'SCHEMBL18299', 'GTPL260', 'TROPISETRON [WHO-DD]', 'ics205-930', 'SCHEMBL3953452', 'CHEMBL1289230', 'SCHEMBL13287285', 'CHEBI:94647', 'HMS2090D16', 'HMS3886M10', 'HY-B0072', 'Tox21_110272', 'BDBM50108392', 'PDSP1_000776', 'PDSP2_000764', 's5538', '(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate', 'AKOS015969677', 'Tox21_110272_1', 'CCG-267308', 'CS-1146', 'DB11699', '1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-', 'NCGC00015984-01', 'NCGC00015984-04', 'NCGC00161414-01', 'NCGC00161414-03', 'NCGC00390718-01', '89565-86-6', 'NS00006001', 'D02130', 'Q29428', 'AB00698553-07', 'AB00698553-09', 'EN300-18551093', 'EN300-27122033', 'BRD-K50866992-003-09-5', 'BRD-K50866992-003-10-3', 'Q27166461', 'Z2681891229', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-YL INDOLE-3-CARBOXYLATE', '(1R,3S,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 1H-INDOLE-3-CARBOXYLATE', '1H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester', 'tropisetron', 'Tropisetron', '89565-68-4']	284.152478	2.4667700000000004	missing	mcedrug	pluskal_fda_drugs_5005_C8_id
TYNLGDBUJLVSMA-UHFFFAOYSA-N	TYNLGDBUJLVSMA	CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O	CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O	Diacerein	['Diacerein', '13739-02-1', 'Diacerhein', 'Diacetylrhein', 'Artrodar', 'Fisiodar', '1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE', 'DIACERIN', 'SF-277', 'Verboril', 'Zondar', 'Diora', '4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid', 'M01AX21', '2-Anthracenecarboxylic acid, 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo-', 'AC-201', '4,5-Bis(acetyloxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic Acid', '4,5-Diacetoxyanthraquinone-2-carboxylic Acid', 'M-01AX21', 'Diacerhein; Diacetylrhein', 'AC-203', 'MFCD00468030', 'NSC-758147', '4,5-diacetoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid', '4,5-bis(acetyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid', 'MLS000028577', '4HU6J11EL5', 'DTXSID4045636', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid, diacetate', '4,5-Diacetylrhein', 'NCGC00018274-04', 'SMR000058958', 'Diacerein [INN]', 'Diacereine [French]', 'Diacereinum [Latin]', 'Diacereina [Spanish]', '4,5-diacetoxy-9,10-diketo-anthracene-2-carboxylic acid', '4,5-diacetyloxy-9,10-dioxo-2-anthracenecarboxylic acid', 'DTXCID2025636', 'Diacereina', 'Diacereine', 'Diacereinum', 'Rhein diacetate', 'Rhein, diacetate', '112118-18-0', 'CAS-13739-02-1', 'SR-01000003156', 'EINECS 237-310-2', 'BRN 2184909', 'UNII-4HU6J11EL5', 'Gesamtmatrix', 'ART 50', '1,8-Diacetoxyanthraquinone-3-carboxylic acid', 'Diacerein- Bio-X', 'Zondar (TN)', 'Spectrum_001876', 'SpecPlus_000643', '4,5-Diacetoxy-9,10-dihydro-9,10-dioxo-2-anthrylcarbonsaeure', '9,10-Dihydro-4,5-diacetoxy-9,10-2-anthracenecarboxylic acid', 'DIACEREIN [MI]', 'Diacerein (USAN/INN)', 'Diacerein [USAN:INN]', 'DIACEREIN [USAN]', '9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid diacetate', 'Spectrum2_000823', 'Spectrum3_000937', 'Spectrum4_001036', 'Spectrum5_001819', 'Diacerein impurity mixture', 'DIACEREIN [MART.]', 'DIACEREIN [WHO-DD]', 'SCHEMBL25784', 'KBioGR_001591', 'KBioSS_002400', 'RHEIN DIACETATE [MI]', '3-10-00-04790 (Beilstein Handbook Reference)', 'cid_26248', 'CHEMBL41286', 'DivK1c_006739', 'SPECTRUM1502010', 'SPBio_000745', '4,5-diacetoxy-9,10-dioxo-anthracene-2-carboxylic acid', 'DIACEREIN [EP MONOGRAPH]', 'Diacerein, >=95% (HPLC)', 'BDBM32018', 'CHEBI:94708', 'GTPL10800', 'KBio1_001683', 'KBio2_002395', 'KBio2_004963', 'KBio2_007531', 'KBio3_001974', 'HMS3652D06', 'HMS3714B20', 'Pharmakon1600-01502010', 'BCP10834', 'HY-N0283', 'WHO 5371', 'Tox21_110856', 'CCG-40287', 'NSC758147', 's4267', '2-ANTHROIC ACID, 9,10-DIHYDRO-4,5-DIHYDROXY-9,10-DIOXO-, DIACETATE', 'AKOS005622705', 'Tox21_110856_1', 'DB11994', 'KS-5088', 'KW-4800', 'NSC 758147', 'NCGC00018274-01', 'NCGC00018274-02', 'NCGC00018274-03', 'NCGC00018274-05', 'NCGC00022114-03', 'AM807992', 'BD164367', 'SBI-0052833.P002', 'inverted exclamation markY95% pound HPLC)', 'D4061', 'NS00018043', 'SW199355-2', 'D07270', 'AB00053327_14', 'EN300-7368632', 'A807252', 'Q413178', 'SR-01000003156-2', 'SR-01000003156-3', 'SR-01000003156-4', 'W-108237', 'Diacerein, European Pharmacopoeia (EP) Reference Standard', '4,5-diacetoxy-9,10-dihydro-9,10-dioxoanthracene-2-carboxylic acid', '4,5-diacetyloxy-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid', '4,5-bis(acetoxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic acid', 'Diacerein', 'Diacerein', '13739-02-1']	368.053217	0.8124300000000002	negative	mcedrug	pluskal_fda_drugs_5005_C8_id
FTALBRSUTCGOEG-UHFFFAOYSA-N	FTALBRSUTCGOEG	Nc1nc2c(cc(OC(F)(F)F)cc2)s1	Nc1nc2c(cc(OC(F)(F)F)cc2)s1	riluzole	['riluzole', '1744-22-5', 'Rilutek', '2-Amino-6-(trifluoromethoxy)benzothiazole', '6-(trifluoromethoxy)benzo[d]thiazol-2-amine', '6-(trifluoromethoxy)-1,3-benzothiazol-2-amine', 'RP-54274', 'Riluzolum', 'Riluzol', '2-amino-6-trifluoromethoxybenzothiazole', '2-Benzothiazolamine, 6-(trifluoromethoxy)-', '2-amino-6-(trifluoromethoxy)benzo[d]thiazole', 'Tiglutik', 'C8H5F3N2OS', 'PK-26124', 'RP 54274', 'Riluzol [INN-Spanish]', 'Riluzolum [INN-Latin]', 'Amino-2 trifluoromethoxy-6 benzothiazole', '2-Benzothiazolamine,6-(trifluoromethoxy)-', 'UNII-7LJ087RS6F', 'NSC-753433', 'NSC-759823', 'EXSERVAN', '7LJ087RS6F', 'MLS000069369', '6-(trifluoromethoxy)-2-benzothiazolamine', '6-Trifluoromethoxy-benzothiazol-2-ylamine', '2-Amino-6-(trifluoromethoxy)-benzothiazole', 'BHV-0223', 'CHEMBL744', 'BENZOTHIAZOLE, 2-AMINO-6-TRIFLUOROMETHOXY-', 'SMR000058231', 'CHEBI:8863', 'DTXSID3045192', 'Riluzole [USAN:USP:INN:BAN]', 'Tiglutik (thickened oral suspension)', 'MFCD00210213', 'NSC 753433', 'NSC 759823', 'NCGC00015882-09', 'Riluzol (INN-Spanish)', 'Riluzolum (INN-Latin)', 'RILUZOLE (MART.)', 'RILUZOLE [MART.]', 'RILUZOLE (USP-RS)', 'RILUZOLE [USP-RS]', 'RILUZOLE (USP IMPURITY)', 'RILUZOLE [USP IMPURITY]', 'DTXCID1025192', 'RILUZOLE (USP MONOGRAPH)', 'RILUZOLE [USP MONOGRAPH]', 'Riluzole (USAN:USP:INN:BAN)', 'Rilutek (TN)', 'CAS-1744-22-5', 'Amino-2 trifluoromethoxy-6 benzothiazole [French]', 'Riluzole, solid', 'Riluzole- Bio-X', 'BF-37', 'Riluzole (Rilutek)', 'Prestwick-03A08', '2 Amino 6 trifluoromethoxybenzothiazole', 'PK26124', 'TIGLUTIK KIT', 'Tocris-0768', 'PK 26124', 'Opera_ID_548', 'RILUZOLE [USAN]', 'Lopac-R-116', 'RILUZOLE [INN]', 'RILUZOLE [JAN]', 'RILUZOLE [MI]', 'Prestwick0_000167', 'Prestwick1_000167', 'Prestwick2_000167', 'Prestwick3_000167', 'Spectrum2_000550', 'Biomol-NT_000245', 'RILUZOLE [WHO-DD]', 'cid_5070', '2-amino-6-(trifluoromethoxy)-1,3-benzothiazole', 'Riluzole (JAN/USP/INN)', 'RILUZOLE [EMA EPAR]', 'Lopac0_001064', 'SCHEMBL78905', 'BSPBio_000033', 'BIDD:GT0055', 'SPBio_000599', 'SPBio_001954', 'RILUZOLE [ORANGE BOOK]', 'BPBio1_000037', 'BPBio1_000837', 'GTPL2326', 'BDBM30705', 'N07XX02', 'Bio1_000416', 'Bio1_000905', 'Bio1_001394', 'HMS1773G08', 'HMS2089O19', 'HMS2094G07', 'HMS2233E14', 'HMS3263E10', 'HMS3371A09', 'HMS3657E13', 'Pharmakon1600-01505348', 'AMY14166', 'BCP02142', 'HY-B0211', 'Riluzole - CAS 1744-22-5', 'Tox21_110252', 'Tox21_501064', 'AC-730', 'CCG-39528', 'HB6093', 'NSC753433', 'NSC759823', 's1614', 'AKOS000265071', 'Tox21_110252_1', 'DB00740', 'KS-5231', 'LP01064', 'SDCCGSBI-0051034.P003', '2-amino-6-trifluoromethoxy-benzothiazole', '6-(trifluoromethoxy)benzothiazol-2-amine', '6-trifluoromethoxy-2-amino-benzothiazole', 'NCGC00015882-01', 'NCGC00015882-02', 'NCGC00015882-03', 'NCGC00015882-04', 'NCGC00015882-05', 'NCGC00015882-06', 'NCGC00015882-07', 'NCGC00015882-08', 'NCGC00015882-10', 'NCGC00015882-11', 'NCGC00015882-12', 'NCGC00015882-13', 'NCGC00015882-15', 'NCGC00015882-28', 'NCGC00023141-02', 'NCGC00023141-04', 'NCGC00023141-05', 'NCGC00023141-06', 'NCGC00261749-01', '6-(trifluoromethoxy)-2-aminobenzothiazole', '6-trifluoromethoxybenzo[d]thiazol-2-amine', 'BR164340', 'SBI-0051034.P002', '2-Amino-6-(Trifluoromethoxy) Benzothiazole', '6-(Trifluoromethoxy)-2-amino-benzothiazole', 'EU-0101064', 'FT-0611194', 'NS00005892', 'R1174', 'SW196805-4', 'EN300-23782', '6-trifluoromethoxy-1,3-benzothiazol-2-ylamine', 'A13951', 'C07937', 'D00775', 'VU0239571-11', 'Q415744', 'SR-01000002997-3', 'BRD-K21283037-001-02-5', 'BRD-K21283037-003-03-9', 'BRD-K21283037-003-06-2', 'F3282-0020', 'Z164707762', 'Riluzole, United States Pharmacopeia (USP) Reference Standard', '2-Amino-6-(trifluoromethoxy)-1,3-benzothiazole;2-AMINO-6-(TRIFLUOROMETHOXY)BENZOTHIAZOLE', 'riluzole', 'Riluzole', '1744-22-5']	234.007468	1.50566	positive	mcedrug	pluskal_fda_drugs_5005_C8_id
OPYGFNJSCUDTBT-WWLRNLOPSA-N	OPYGFNJSCUDTBT	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C	Sultamicillin (tosylate)	['Sultamicillin (tosylate)', '83105-70-8', 'Sultamicillin (tosylate)', 'Sultamicillin (tosylate)', '83105-70-8']	594.145421	-0.6433099999999978	both	mcedrug	pluskal_fda_drugs_5005_C8_id
KLDXJTOLSGUMSJ-JGWLITMVSA-N	KLDXJTOLSGUMSJ	OC1COC2C(O)COC12	O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O	isosorbide	['isosorbide', '652-67-5', 'Isobide', 'Devicoran', 'Hydronol', 'Ismotic', 'Sorbid', '(3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol', '(+)-D-Isosorbide', '1,4:3,6-Dianhydro-D-glucitol', '1,4-Dianhydrosorbitol', 'Vascardin dinitrate', 'Dianhydro-D-glucitol', 'D-Glucitol, 1,4:3,6-dianhydro-', '1,4:3,6-Dianhydrosorbitol', 'AT-101', '1,4:3,6-Dianhydro-D-sorbitol', 'D-1,4:3,6-Dianhydroglucitol', 'HSDB 3105', 'D-Isosorbide', 'Isosorbidum [INN-Latin]', 'Isosorbida [INN-Spanish]', 'EINECS 211-492-3', 'UNII-WXR179L51S', 'NSC 40725', 'NSC-40725', 'Glucitol, 1,4:3,6-dianhydro-, D-', 'BRN 0080510', 'WXR179L51S', 'DTXSID5046196', '(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol', 'NSC40725', 'DTXCID3026196', 'D-Isosorbide;Dianhydro-D-glucitol', 'EC 211-492-3', 'Sorbitol, 1,4:3,6-dianhydro-', '5-19-03-00201 (Beilstein Handbook Reference)', 'MFCD00064827', 'Isosorbide [USAN:USP:INN:BAN:JAN]', 'NCGC00160508-01', 'Isosorbide 100 microg/mL in Acetonitrile', 'Isosorbidum (INN-Latin)', 'Isosorbida (INN-Spanish)', 'ISOSORBIDE (MART.)', 'ISOSORBIDE [MART.]', 'ISOSORBIDE (USP-RS)', 'ISOSORBIDE [USP-RS]', 'Hydronol (VAN)', 'ISOSORBIDE (USP IMPURITY)', 'ISOSORBIDE [USP IMPURITY]', 'Isosorbida', 'Isosorbidum', 'Isosorbide (USAN:USP:INN:BAN:JAN)', 'CAS-652-67-5', 'Ismotic (TN)', 'Isobide (TN)', '1,6-Dianhydrosorbitol', 'ISOSORBIDE [MI]', 'ISOSORBIDE [INN]', 'ISOSORBIDE [JAN]', 'ISOSORBIDE [HSDB]', 'ISOSORBIDE [INCI]', 'ISOSORBIDE [USAN]', 'ISOSORBIDE [VANDF]', '1,6-Dianhydro-D-glucitol', '1,6-Dianhydro-D-sorbitol', 'ISOSORBIDE [WHO-DD]', 'Dianhydro-D-glucitol, 98%', 'SCHEMBL15495', '1,4:3,6-Dianhydroglucitol', 'BIDD:GT0695', '1,4; 3,6-dianhydrosorbitol', 'CHEBI:6060', 'Isosorbide (JP17/USP/INN)', 'D-Glucitol,4:3,6-dianhydro-', 'CHEMBL1200660', 'ISOSORBIDE [ORANGE BOOK]', '1.4:3.6-dianhydro-D-glucitol', '1.4;3.6-dianhydro-D-glucitol', 'Glucitol,4:3,6-dianhydro-, D-', 'HY-B1469', 'Tox21_111861', 's4204', 'AKOS005622709', 'Tox21_111861_1', 'CCG-266173', 'CS-5157', 'DB09401', 'SMP1_000177', 'NCGC00160508-02', 'NCGC00160508-03', 'AS-14140', 'I0407', 'NS00002879', 'D00347', 'EN300-170910', 'AB01566931_01', 'Q1243800', 'Z1216815730', 'A912284D-27E1-4FB0-91B8-86C8AB905297', 'Rel-(3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol', 'D-Sorbitol, {1,4:3,6-dianhydro(furo[3,2-b]furan-3,6-diol,} hexahydro-)', 'D-Sorbitol,4:3,6-dianhydro(furo[3,2-b]furan-3,6-diol, hexahydro-)', '28980-83-8', 'isosorbide', 'Isosorbide', '652-67-5']	146.057909	-1.4942000000000004	missing	mcedrug	pluskal_fda_drugs_5005_C8_id
NTJOBXMMWNYJFB-UHFFFAOYSA-N	NTJOBXMMWNYJFB	CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	amisulpride	['amisulpride', '71675-85-9', 'Aminosultopride', 'Solian', 'Deniban', 'Amisulprida', 'Amisulpridum', 'Socian', 'DAN 2163', 'Barhemsys', 'Amisulpride [INN]', 'Sulamid', 'Sulpitac', 'APD421', 'C17H27N3O4S', 'Amisulpridum [INN-Latin]', 'Amisulprida [INN-Spanish]', '4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide', '4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide', 'DAN-2163', 'EINECS 275-831-7', 'Amisulpride (INN)', 'NSC-760085', 'Amisulpride free base', 'DTXSID5042613', 'UNII-8110R61I4U', 'CHEBI:64045', 'APD-421', '4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide', '4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide', 'MFCD00866691', '8110R61I4U', '(+/-)-AMISULPRIDE', '4-amino-N-((1-ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide', '4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide', 'DTXCID3022613', '71675-85-9 (free base)', 'NSC 760085', 'NCGC00092310-03', 'Amisulpiride', 'Amisulpridum (INN-Latin)', 'Amisulprida (INN-Spanish)', 'AMISULPRIDE (MART.)', 'AMISULPRIDE [MART.]', 'Benzamide, 4-amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxy-', 'AMISULPRIDE (EP MONOGRAPH)', 'AMISULPRIDE [EP MONOGRAPH]', '4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-ethylsulfonyl-2-methoxybenzamide', '4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide', 'SMR000449309', 'Deniban (TN)', 'CAS-71675-85-9', 'Solian (TN)', 'Amisulpride [INN:BAN]', 'Barhemsys (TN)', '4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-anisamid', 'Amisulpride; 4-Amino-N-[[(2RS)-1-ethylpyrrolidin-2-yl]methyl]-5-(ethylsulfonyl)-2-methoxybenzamide', '(S)-Amisulpride?', '(+-)-amisulpride', 'Amisulpride- Bio-X', '(plusmn)-amisulpride', 'PS24 - Amisulpride', 'AMISULPRIDE [MI]', 'SL-91.1077', 'SCHEMBL34126', 'AMISULPRIDE [WHO-DD]', 'GTPL963', 'MLS000758258', 'MLS000759450', 'MLS001424039', 'MLS006011769', 'CHEMBL243712', 'Amisulpride, >=98% (HPLC)', 'Amisulpride, 1mg/ml in Methanol', 'BDBM81790', 'AMISULPRIDE [ORANGE BOOK]', 'N05AL05', 'Amisulpride for system suitability', 'NTJOBXMMWNYJFB-UHFFFAOYSA-N', 'BCPP000404', 'HMS2051K10', 'HMS2235M16', 'HMS3263D07', 'HMS3268L09', 'HMS3369K09', 'HMS3393K10', 'HMS3413G07', 'HMS3657E11', 'HMS3677G07', 'HMS3713N06', 'HMS3884A09', 'Pharmakon1600-01502285', 'BCP02089', 'NSC_2159', 'Tox21_113392', 'Tox21_501133', 'HB1879', 'NSC760085', 'AKOS005567252', 'Tox21_113392_1', 'AC-6820', 'BCP9000294', 'CCG-100860', 'CCG-220622', 'CCG-222437', 'CS-1791', 'DB06288', 'LP01133', 'NC00110', 'SDCCGSBI-0633795.P001', 'NCGC00092310-01', 'NCGC00092310-02', 'NCGC00092310-04', 'NCGC00092310-06', 'NCGC00092310-16', 'NCGC00261818-01', 'AS-13890', 'BA164158', 'HY-14545', 'SY052770', 'Amisulpride 100 microg/mL in Acetonitrile', 'CAS_71675-85-9', 'FT-0630805', 'NS00000416', 'S1280', 'SW197490-3', 'D07310', 'AB00639933-07', 'AB00639933-09', 'AB00639933_10', 'A837282', 'EN300-18166870', 'L000106', 'Q418785', 'SR-01000759303', 'SR-01000759303-5', 'W-104511', 'BRD-A60197193-001-05-4', 'Amisulpride, British Pharmacopoeia (BP) Reference Standard', 'Amisulpride, European Pharmacopoeia (EP) Reference Standard', '4-Amino-N-[(1-ethyl-2-pyrrolidinyl) methyl]-5-(ethylsulfonyl)-2-benzamide', '4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-benzamide', '4-amino-5-ethanesulfonyl-n-(1-ethyl-pyrrolidin-2-ylmethyl)-2-methoxy-benzamide', '4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulf onyl)-2-benzamide DAN 2163', '4-Amino-N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)- 2-methoxybenzamide', '4-azanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide', 'Amisulpride for system suitability, European Pharmacopoeia (EP) Reference Standard', 'amisulpride', 'Amisulpride', '71675-85-9']	369.172227	0.2793600000000028	both	mcedrug	pluskal_fda_drugs_5005_C9_id
BJDCWCLMFKKGEE-ISOSDAIHSA-N	BJDCWCLMFKKGEE	CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4	C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	Dihydroartemisinin	['Dihydroartemisinin', '71939-50-9', 'Artenimol', 'Cotexin', 'Dihydroqinghaosu', 'Alaxin', '81496-82-4', 'Cotecxin', 'Dihydroartemisinine', 'Salaxin', 'Santecxin', 'Dynamax', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-ol', 'Dihydro Artemisinin', 'Di-hydroqinghaosu', 'GNF-PF-5634', 'Artenimol [INN]', '(3r,5as,6r,8as,9r,10s,12r,12ar)-decahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano[4,3-j][1,2]benzodioxepin-10-ol', '3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-', '.beta.-dihydroartemisinin', 'Dihydroartemisinin, .beta.-', '6A9O50735X', '3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-', 'b-Dihydroartemisinin', 'ARTENIMOL [MART.]', 'ARTENIMOL [WHO-DD]', 'ARTENIMOL [WHO-IP]', 'DIHYDROARTEMISININ [MI]', 'GTPL9957', 'SCHEMBL17156483', 'CHEBI:135921', 'DTXSID501021652', 'ARTENIMOLUM [WHO-IP LATIN]', 'DIHYDROARTEMISININ [USP-RS]', 'DIHYDROARTEMISININ [WHO-DD]', 'HY-N0176', '98%,mixture of |A and |A isomers', 'AKOS032949625', 'CS-5595', 'FT-0649320', 'NS00071253', 'EURARTESIM COMPONENT DIHYDROARTEMISININ', 'EN300-7419972', 'BRD-K62213621-001-01-6', '(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-ol', '(3R,5AS,6R,8AS,9R,10S,12R,12AR)-3,6,9-TRIMETHYLDECAHYDRO-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-OL', 'BJDCWCLMFKKGEE-ISOSDAIHSA-N', 'Dihydroartemisinin', 'Dihydroartemisinin', '71939-50-9']	284.162374	2.1867	missing	mcedrug	pluskal_fda_drugs_5005_C9_id
SNHRLVCMMWUAJD-SUYDQAKGSA-N	SNHRLVCMMWUAJD	CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	BETAMETHASONE VALERATE	['BETAMETHASONE VALERATE', 'Betamethasone 17-valerate', '2152-44-5', 'Betnovate', 'Betaderm', 'Luxiq', 'Valisone', 'beta-Val', 'Betatrex', 'Dermabet', 'Tokuderm', 'Valnac', 'Bedermin', 'Bextasol', 'Celestoderm', 'Stanoval', 'Rinderon V', 'Betnovateat', 'Dermovaleas', 'Betneval', 'Dermosol', 'Celeston valerate', 'beta-Methasone 17-valerate', 'Ecoval 70', 'Bettamousse', 'Betaval', 'Fuciderm', 'Betoid', 'Celestoderm V', 'Celestane V', 'Betnesol V', 'Celestan V', 'Betamethasone (as valerate)', '9IFA5XM7R2', 'DTXSID7022673', 'CHEBI:31277', 'Betamethasone valerate (Betnovate)', 'Betamethasone-17-valerate', 'Betamethason-17-valerate', 'EINECS 218-439-3', 'Betamethasone 17a-valerate', 'UNII-9IFA5XM7R2', 'NSC-755912', 'Betamethasone 17alpha-valerate', 'DTXCID702673', 'NSC 755912', 'Betamethasone 17 Valerate', '17-Valerate, Betamethasone', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-valerate', 'Flubenisolonvalerate', 'BETAMETHASONE VALERATE (MART.)', 'BETAMETHASONE VALERATE [MART.]', 'BETAMETHASONE VALERATE (USP-RS)', 'BETAMETHASONE VALERATE [USP-RS]', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17-valerate', '9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl pentanoate', '9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl valerate', 'Betamethasone valerate (USAN:USP:JAN)', 'Betamethasone valerate [USAN:USP:JAN]', 'BETAMETHASONE VALERATE (EP MONOGRAPH)', 'BETAMETHASONE VALERATE [EP MONOGRAPH]', 'Topagen (Veterinary)', 'BETAMETHASONE VALERATE (USP MONOGRAPH)', 'BETAMETHASONE VALERATE [USP MONOGRAPH]', 'Gentocin (Veterinary)', 'Valerate, Betamethasone', 'Celestoderm-V', 'Betnesol-V', 'Celestan-V', 'Rinderon-V', 'NCGC00274064-01', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11,21-DIHYDROXY-16-METHYL-17-((1-OXOPENTYL)OXY)-, (11.BETA.,16.BETA.)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-17-[(1-oxopentyl)oxy]-, (11.beta.,16.beta.)-', 'Betamethasoni valeras', 'Rinderon-V (TN)', 'betamethasone-valerate', 'Luxiq (TN)', 'Topagen (Salt/Mix)', 'Beta-Val (TN)', 'Betatrex (Salt/Mix)', 'Gentocin (Salt/Mix)', 'Betamethasone Valerate Foam', 'SCHEMBL7270', 'CHEMBL1497', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-17-((1-oxopentyl)oxy)-, (11beta,16beta)-', '9alpha-Fluoro-16beta-methylprednisolone 17-valerate', 'HY-B0727', 'Betamethasone valerate (JP17/USP)', 'BETAMETHASONE VALERATE [JAN]', 'Tox21_302288', 'BETAMETHASONE VALERATE [USAN]', 'MFCD00867446', 's1690', 'BETAMETHASONE VALERATE [VANDF]', 'AKOS015994704', 'BETAMETHASONE VALERATE [WHO-DD]', 'BETAMETHASONE VALERATE [WHO-IP]', 'CCG-269509', 'KS-1198', '1,4-Pregnadiene-11beta,17alpha,21-triol-9alpha-fluoro-16beta-methyl-3,20-dione 17-valerate', '9-Fluoro-11-beta,17,21-trihydroxy-16-beta-methylpregna-1,4-diene-3,20-dione-17-valerate', 'BETAMETHASONE 17-VALERATE [MI]', 'NCGC00255185-01', '(2S,10S,11S,13S,15S,17S,1R,14R)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13, 15-trimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-3,6-dien-14-yl pe ntanoate', '9alpha-Fluoro-16beta-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione 17-valerate', 'BETAMETHASONE VALERATE [GREEN BOOK]', 'CAS-2152-44-5', 'BETAMETHASONE VALERATE [ORANGE BOOK]', 'Betamethasone valerate for system suitability', 'BETAMETHASONI VALERAS [WHO-IP LATIN]', 'CS-0009628', 'NS00006017', 'D01357', 'AB01274710-01', 'AB01274710_02', 'A815447', 'Betamethasone Valerate (Betamethasone 17-Valerate)', 'Q6445931', 'BRD-K34032314-001-04-1', '(11.beta.,16.beta.)-9.alpha.-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 17.alpha.-valerate', '(11beta,16beta)-9-fluoro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl pentanoate', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl pentanoate', '9-Fluoro-11.beta.,17,21-trihydroxy-16.beta.-methylpregna-1,4-diene-3,20-dione 17-valerate', '9-Fluoro-11.beta.,21-dihydroxy-16.beta.-methyl-3,20-dioxopregna-1,4-dien-17-yl pentanoate #', 'BETAMETHASONE VALERATE', 'Betamethasone valerate', '2152-44-5']	476.257417	3.636800000000002	both	mcedrug	pluskal_fda_drugs_5005_C9_id
XVZWWNMZVZWQKU-UHFFFAOYSA-N	XVZWWNMZVZWQKU	CC(=O)c1cc2c(CO)cc(O)cc2oc1=O	CC(=O)c1cc2c(CO)cc(O)cc2oc1=O	Armillarisin A	['Armillarisin A', '53696-74-5', '3-Acetyl-7-hydroxy-5-(hydroxymethyl)-2H-chromen-2-one', '2H-1-BENZOPYRAN-2-ONE, 3-ACETYL-7-HYDROXY-5-(HYDROXYMETHYL)-', '3-acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one', '3-Acetyl-5-hydroxymethyl-7-hydroxycoumarin', '3-Acetyl-5-hydroxylmethyl-7-hydroxycoumarin', '3-Acetyl-7-hydroxy-5-(hydroxymethyl)-2H-1-benzopyran-2-one', 'M5864MH5CT', 'UNII-M5864MH5CT', 'ARMILLARISINUMA', 'ARMILLARISIN A [WHO-DD]', 'DTXSID40201953', 'BCP13473', 'AKOS005766028', 'AC-8248', 'MS-23349', 'HY-108013', 'CS-0027150', 'A829738', 'Q10883374', '3-ethanoyl-5-(hydroxymethyl)-7-oxidanyl-chromen-2-one', '3-acetyl-7-hydroxy-5-(hydroxymethyl)-1-benzopyran-2-one', 'Armillarisin A', 'Armillarisin A', '53696-74-5']	234.052823	1.0931399999999998	both	mcedrug	pluskal_fda_drugs_5005_C9_id
HTIKWNNIPGXLGM-YLINKJIISA-N	HTIKWNNIPGXLGM	C=CC[N+]1(C2CC3C4CCC5CC(OC(C)=O)C(N6CCCCC6)CC5(C)C4CCC3(C)C2OC(=O)CC)CCCCC1	C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1	Rapacuronium	['Rapacuronium', '465499-11-0', 'Rapacuronium ion', 'UNII-GG1LBM463S', 'Rapacuronium cation', 'GG1LBM463S', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate', 'NCGC00183839-01', 'RAPACURONIUM [VANDF]', 'CHEMBL1201352', 'SCHEMBL16977930', 'DTXSID80861419', 'CHEBI:135845', 'DB04834', 'NS00069634', '1-ALLYL-1-(3.ALPHA.,17.BETA.-DIHYDROXY-2.BETA.-PIPERIDINO-5.ALPHA.-ANDROSTAN-16.BETA.-YL)PIPERIDINIUM, 3-ACETATE 17-PROPIONATE', 'ANDROSTANE-3,17-DIOL, 2-(1-PIPERIDINYL)-16-(1-(2-PROPENYL)-1-PIPERIDINIUMYL)-, 3-ACETATE 17-PROPANOATE, (2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-', 'Rapacuronium bromide', '156137-99-4', 'Rapacuronium', 'Rapacuronium bromide', '156137-99-4']	597.462585	6.912200000000008	positive	mcedrug	pluskal_fda_drugs_5005_C9_id
OIPILFWXSMYKGL-UHFFFAOYSA-N	OIPILFWXSMYKGL	CC(=O)OCC[N+](C)(C)C	CC(=O)OCC[N+](C)(C)C	acetylcholine	['acetylcholine', 'Choline acetate', 'O-Acetylcholine', '51-84-3', '(2-Acetoxyethyl)trimethylammonium', 'Acetyl choline ion', 'Acetylcholinum', 'Choline acetate (ester)', 'Acetyl choline cation', '2-(Acetyloxy)-N,N,N-trimethylethanaminium', 'Ach', 'Azetylcholin', '2-acetyloxyethyl(trimethyl)azanium', 'ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-', 'Acetylcholine cation', 'CHEBI:15355', 'BRN 1764436', 'COL Acetate', 'UNII-N9YNS0M02X', 'EINECS 200-128-9', 'N9YNS0M02X', '[2-(acetyloxy)ethyl]trimethylazanium', 'CHEMBL667', '(2-Acetoxyethyl)trimetilammonium', 'DTXSID8075334', '4-04-00-01446 (Beilstein Handbook Reference)', '2-acetyloxy-N,N,N-trimethylethanaminium', '2-acetyloxyethyl-trimethylazanium', 'ACETYLCHOLINE (USP IMPURITY)', 'ACETYLCHOLINE [USP IMPURITY]', '[3H]acetylcholine', '14047-05-3', 'NCGC00018123-05', '2rin', '3rqw', '(14C)Acetylcholine', '(14C)-Acetylcholine', 'Spectrum_000022', '2ha4', '2xz5', 'starbld0009701', 'Spectrum2_001258', 'Spectrum3_000286', 'Spectrum4_000136', 'Spectrum5_000762', 'Epitope ID:176773', 'cid_6060', 'SCHEMBL3216', 'ACETYLCHOLINE [VANDF]', 'BSPBio_001792', 'GTPL294', 'KBioGR_000552', 'KBioSS_000382', 'DivK1c_000686', 'SPBio_001196', 'ACETYLCHOLINE [WHO-DD]', 'Acetylcholinium: acetyl-Choline', 'GTPL8593', 'DTXCID6040951', 'BDBM10759', 'KBio1_000686', 'KBio2_000382', 'KBio2_002950', 'KBio2_005518', 'KBio3_001292', 'NINDS_000686', 'OIPILFWXSMYKGL-UHFFFAOYSA-N', 'HMS2089A14', 'NSC800293', 'AKOS040734806', 'DB03128', 'NSC-800293', 'IDI1_000686', '2-acetoxyethyl(trimethyl)ammonium;bromide', 'NCGC00018123-01', 'NCGC00018123-02', 'NCGC00018123-03', 'NCGC00018123-04', 'NCGC00021161-03', 'NCGC00021161-04', 'NCGC00163215-01', '2-Acetoxy-N,N,N-trimethylethan-1-aminium', 'SBI-0051271.P003', '2-acetoxyethyl(trimethyl)ammonium;perchlorate', 'CS-0453239', 'FT-0689161', 'NS00002053', 'ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl', 'C01996', 'AB00053790-25', 'AB00053790_26', 'AB00053790_27', 'L000783', 'Q180623', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl- (9CI)', '2-(Acetyloxy)-N,N,N-trimethylethanaminium labeled with carbon-14', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, labeled with carbon-14', 'InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+', 'Acetylcholine (iodide)', '2260-50-6', 'acetylcholine', 'Acetylcholine (iodide)', '2260-50-6']	146.117555	0.2557	positive	mcedrug	pluskal_fda_drugs_5005_C9_id
BOVGTQGAOIONJV-UHFFFAOYSA-N	BOVGTQGAOIONJV	Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1	Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1	gliclazide	"['gliclazide', '21187-98-4', 'Glimicron', '1-(3-Azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea', '1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea', 'CHEBI:31654', '1-(Hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea', 'Gliclazidum [INN-Latin]', 'Gliclazida [INN-Spanish]', '1-(3-Azabicyclo[3.3.0]oct-3-yl)-3-p-tolylsulphonylurea', 'MFCD00409893', 'Gliclazida', '1-[(4-methylbenzene)sulfonyl]-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea', 'N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide', 'DTXSID9023095', 'NSC-758673', 'SE-1702', 'S1702;SE1702', 'DTXCID003095', 'S-852', 'S-1702', ""N-(4-Methylbenzenesulfonyl)-N'-(3-azabicyclo(3.3.0)oct-3-yl)urea"", 'Gliclazide?', '1-(4-methylbenzenesulfonyl)-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea', '1-(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-[(4-methylphenyl)sulfonyl]urea', 'N-((hexahydrocyclopenta[c]pyrrol-2(1H)-yl)carbamoyl)-4-methylbenzenesulfonamide', 'Glimicron (TN)', 'SMR000542971', 'SR-01000816184', 'J3.151H', 'Gliclazide,(S)', 'Benzenesulfonamide, N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-methyl-', 'NCGC00016751-01', 'Prestwick_869', 'CAS-21187-98-4', 'Gliclazide (Diamicron)', 'Spectrum_001478', 'SpecPlus_000870', 'Prestwick0_000558', 'Prestwick1_000558', 'Prestwick2_000558', 'Prestwick3_000558', 'Spectrum3_001862', 'Spectrum4_000598', 'Spectrum5_000753', 'Gliclazide (JP17/INN)', 'SCHEMBL16387', 'BSPBio_000635', 'BSPBio_003304', 'KBioGR_001096', 'KBioSS_001958', 'MLS001215197', 'MLS001304077', 'MLS001304118', 'DivK1c_006966', 'Gliclazide, powder, >=98%', 'SPECTRUM1504145', 'SPECTRUM1505013', 'SPBio_002556', 'BPBio1_000699', 'CHEMBL427216', 'Urea, 1-(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)-', 'KBio1_001910', 'KBio2_001958', 'KBio2_004526', 'KBio2_007094', 'KBio3_002806', '1-[3-Azabicyclo[3.3.0]oct-3-yl]-3-p-toluenesulfonylurea', 'HMS1569P17', 'HMS1922D15', 'HMS2090K16', 'HMS2096P17', 'HMS2855P09', 'HMS3656C22', 'HMS3713P17', 'HMS3744O13', 'Pharmakon1600-01504145', 'BCP21240', 'HY-B0753', 'Tox21_110590', 'BDBM50103512', 'NSC758673', 'NSC813216', 's2601', 'SE1702', 'AKOS003237903', 'AKOS016340698', 'Tox21_110590_1', 'AB05958', 'CCG-213918', 'DB01120', 'KS-1067', 'NSC-813216', 'N-[(hexahydrocyclopenta[c]pyrrol-2(1H)-ylamino)carbonyl]-4-methylbenzenesulfonamide', 'NCGC00095107-01', 'NCGC00095107-02', 'NCGC00095107-03', 'NCGC00095107-04', 'NCGC00095107-05', 'NCGC00095107-06', 'NCGC00095107-09', 'NCGC00095107-10', 'AC-12045', 'SBI-0052662.P002', 'AB00053165', 'G0381', 'NS00002064', 'SW196994-3', 'D01599', 'D83168', 'AB00053165-09', 'AB00053165_10', 'AB00053165_11', 'EN300-7359575', 'A815188', 'Q290001', 'J-013905', 'J-522753', 'SR-01000816184-2', 'SR-01000816184-3', 'SR-01000816184-4', 'BRD-A61154809-001-04-3', 'Gliclazide, British Pharmacopoeia (BP) Reference Standard', 'Gliclazide, European Pharmacopoeia (EP) Reference Standard', '1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea', 'Benzenesulfonamide,N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-methyl-', 'BENZENESULFONAMIDE, N-[[(HEXAHYDROCYCLOPENTA[C]PYRROL-2(1H)-YL)AMINO]CARBONYL]-4-METHYL', 'gliclazide', 'Gliclazide', '21187-98-4']"	323.130363	1.4670999999999996	both	mcedrug	pluskal_fda_drugs_5005_C9_id
YRFXGQHBPBMFHW-SBTZIJSASA-N	YRFXGQHBPBMFHW	CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	FLUOROMETHOLONE ACETATE	['FLUOROMETHOLONE ACETATE', 'Eflone', '3801-06-7', 'Flarex', 'Oxylone acetate', 'Fluorometholone 17-acetate', 'NSC 47438', 'NSC-47438', '9I50C3I3OK', 'CHEBI:78354', '9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 17-acetate', 'U-17323', 'U-17,323', 'UNII-9I50C3I3OK', 'AI3-52814', '6alpha-Methyl-9alpha-fluoro-17-acetoxy-21-deoxyprednisolone', 'DTXSID20191424', 'EINECS 223-270-3', 'Fluorometholone acetate [USAN:USP]', 'TOBRASONE COMPONENT FLUOROMETHOLONE ACETATE', 'FLUOROMETHOLONE ACETATE COMPONENT OF TOBRASONE', 'NSC47438', 'Fluorometholone acetate (USAN:USP)', 'FLUOROMETHOLONE ACETATE (MART.)', 'FLUOROMETHOLONE ACETATE [MART.]', '9-fluoro-11beta-hydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl acetate', 'FLUOROMETHOLONE ACETATE (USP-RS)', 'FLUOROMETHOLONE ACETATE [USP-RS]', 'FLUOROMETHOLONE ACETATE (USP MONOGRAPH)', 'FLUOROMETHOLONE ACETATE [USP MONOGRAPH]', 'Flarex (TN)', 'fluorometholone-acetate', 'SCHEMBL43184', 'U 17323', '[(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate', 'Fluorometholone acetate (USP)', 'Fluorometholone acetate [USAN]', 'CHEMBL1201064', 'DTXCID30113915', 'HY-B1471', 's4228', 'AKOS025401542', 'AC-2172', 'CCG-268873', 'FLUOROMETHOLONE ACETATE [VANDF]', '(6alpha,11beta)-17-(Acetyloxy)-9-fluoro-11-hydroxy-6-methylpregna-1,4-diene-3,20-dione', 'FLUOROMETHOLONE ACETATE [WHO-DD]', 'FLUOROMETHOLONE 17-ACETATE [MI]', 'NCGC00373228-02', 'BS-16978', 'NCI60_004118', 'CS-0013170', 'FLUOROMETHOLONE ACETATE [ORANGE BOOK]', 'NS00046555', 'SW219098-1', 'D04221', 'D81740', 'AB00641960_02', 'U 17,323', 'Q27105082', 'Progesterone,17-dihydroxy-6.alpha.-methyl-,17-acetate', '(6alpha,11beta)-9-fluoro-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl acetate', 'Pregna-1,20-dione, 17-(acetyloxy)-9-fluoro-11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17-dihydroxy-6.alpha.-methyl-, 17-acetate', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl acetate', 'Pregna-1,4-diene-3,20-dione, 17-(acetyloxy)-9-fluoro-11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Pregna-1,4-diene-3,20-dione, 17-(acetyloxy)-9-fluoro-11-hydroxy-6-methyl-, (6alpha,11beta)-', 'FLUOROMETHOLONE ACETATE', 'Fluorometholone acetate', '3801-06-7']	418.215552	3.494100000000002	both	mcedrug	pluskal_fda_drugs_5005_C9_id
GEJDGVNQKABXKG-CFKGEZKQSA-N	GEJDGVNQKABXKG	COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(OC(=O)C(N)C(C)C)CC21	COc1c(OC)cc2c(c1)CCN1C[C@@H](CC(C)C)[C@H](OC(=O)[C@@H](N)C(C)C)C[C@H]21	Valbenazine	['Valbenazine', '1025504-45-3', 'Ingrezza', 'NBI-98854', 'Mt-5199', 'NBI 98854', 'UNII-54K37P50KH', '54K37P50KH', 'ValbenazineNBI-98854', '(2R,3R,11bR)-9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H- benzo(a)quinolizin-2-yl L-valinate', 'L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester', 'Valine 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester', 'L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester', 'Valbenazine [USAN]', 'Valbenazine [USAN:INN]', 'valbenazina', 'valbenazinum', 'VALBENAZINE [MI]', 'VALBENAZINE [INN]', 'Valbenazine (USAN/INN)', 'VALBENAZINE [WHO-DD]', 'Valbenazine (~90% Purity)', 'GTPL8694', 'CHEMBL2364639', 'SCHEMBL15932979', 'N07XX13', 'GEJDGVNQKABXKG-CFKGEZKQSA-N', 'DTXSID801026306', 'EX-A2002', 'BDBM50573733', 'MFCD28963976', 'AKOS027321089', 'CS-5908', 'DB11915', 'NCGC00522306-02', '[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate', 'AC-30929', 'AS-35294', 'HY-16771', 'NS00072536', 'D10675', 'EN300-7482951', 'Q27089118', '(2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl L-valinate', '(2R,3R,11BR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-benzo(a)quinolizin-2-yl l-valinate', '(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl (2S)-2-amino-3-methylbutanoate', '(S)-2-amino-3-methyl-butyric acid (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl ester', '[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl] (2S)-2-amino-3-methylbutanoate', 'L-Valine (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester', 'Valbenazine', 'Valbenazine', '1025504-45-3']	418.283158	2.52986	positive	mcedrug	pluskal_fda_drugs_5005_C10_id
QFJUYMMIBFBOJY-UXZRXANASA-N	QFJUYMMIBFBOJY	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1	CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1	Panaxatriol	['Panaxatriol', '32791-84-7', 'Panaxtriol', '9F5B25FDDG', '(3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol', '(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol', 'UNII-9F5B25FDDG', 'NSC-308880', '(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-PENTAMETHYL-17-((2R)-2,6,6-TRIMETHYLOXAN-2-YL)-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,6,12-TRIOL', 'NSC 308880', 'SCHEMBL467026', 'CHEMBL3391893', 'DTXSID60954454', 'CHEBI:169087', 'BDBM604162', 'HY-N0597', 'MFCD00210541', 's3847', 'US11660306, Example Panaxatriol', 'AKOS025311478', 'AC-8023', 'CCG-269510', 'CS-3847', '(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol', 'Q-100403', 'Q6635318', '(20R)-20,25-EPOXYDAMMARANE-3.BETA.,6.BETA.,12.BETA.-TRIOL', 'Dammarane-3,6,12-triol, 20,25-epoxy-, (3.beta.,6.beta.,12.beta.,20R)-', 'Panaxatriol', 'Panaxatriol', '32791-84-7']	476.38656	5.711800000000008	positive	mcedrug	pluskal_fda_drugs_5005_C10_id
FEWJPZIEWOKRBE-UHFFFAOYSA-N	FEWJPZIEWOKRBE	O=C(O)C(O)C(O)C(=O)O	O=C(O)C(O)C(O)C(=O)O	DL-Tartaric acid	['DL-Tartaric acid', '2,3-Dihydroxysuccinic acid', 'tartaric acid', '2,3-Dihydroxybutanedioic acid', '526-83-0', '133-37-9', 'Racemic acid', 'Uvic acid', 'Traubensaure', 'Racemic tartaric acid', 'DL-Tartrate', 'Paratartaric acid', 'Paratartaric aicd', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-', 'Resolvable tartaric acid', 'NSC62778', 'Tartaric acid D,L', 'Baros', 'CHEBI:15674', 'dl-2,3-dihydroxybutanedioic acid', '(2RS,3RS)-Tartaric acid', 'tartrate', 'E-7050 (2S,3S)-2,3-dihydroxysuccinic acid', 'NSC 148314', 'Tartaric acid, L-(+)-', '2,3-dihydroxy-succinic acid', 'C4H6O6', '1007601-97-9', 'Butanedioic acid, 2,3-dihydroxy-(R*,R*)-(.+/-.)-', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-', 'Tartaric acid (VAN)', 'Kyselina vinna [Czech]', 'NSC155080', 'Tartaric acid [USAN:JAN]', '2,3-Dihydrosuccinic acid', '(.+-.)-Tartaric acid', 'DTXSID5046986', 'd-alpha,beta-Dihydroxysuccinic acid', 'MFCD00071626', 'NSC-148314', 'Kyselina 2,3-dihydroxybutandiova [Czech]', '(+) tartaric acid', '(-) tartaric acid', '1,2-dicarboxylic acid', 'WLN: QVYQYQVQ', '(-) D-Tartaric acid', 'Sal tartar (Salt/Mix)', 'Tartaric acid, (DL)-', 'Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, [S-(R*,R*)]-', 'Malic acid, 3-hydroxy-', '2,3-Dihydroxysuccinicacid', 'Succinic acid,3-dihydroxy', 'SCHEMBL848', 'bmse000167', 'Succinic acid,3-dihydroxy-', '(.+/-.)-Tartaric acid', 'Oprea1_827092', 'TARTARIC ACID, (L)', 'Tartaric acid, (.+-.)-', 'Butanedioic acid,3-dihydroxy-', 'CHEMBL333714', 'Dihydroxysuccinic acid, (DL)-', 'Tartaric acid, (.+/-.)-', 'DTXCID3026986', 'DTXSID501031477', 'HMS3370M15', '(+)-2,3-dihydroxybutanedioic acid', 'BCP14303', 'Tox21_302052', 'MFCD00064206', 'NSC133735', 'NSC148314', 'NSC608773', 's2997', '2,3-Dihydroxysuccinic acid, (DL)-', '3-carboxy-2,3-dihydroxypropanoic acid', 'AKOS000120086', 'AKOS016844048', 'NSC-133735', 'NSC-608773', 'SB44180', 'SB44181', 'SMP2_000051', 'd-.alpha.,.beta.-Dihydroxysuccinic acid', 'NCGC00256063-01', 'NCGC00347131-03', 'AS-10983', 'CAS-133-37-9', 'NCI60_001102', '(+)-2,3-dihydroxy-1,4-butanedioic acid', 'AM20110247', 'CS-0022654', 'FT-0624346', 'FT-0625514', 'FT-0628018', 'FT-0628243', 'FT-0656080', 'FT-0772946', 'FT-0773804', 'NS00078822', 'NS00079339', 'NS00079739', 'T0001', '(+/-)-2,3-dihydroxy-1,4-butanedioic acid', 'EN300-19175', 'A22866', 'Butanedioic acid,3-dihydroxy- [R-(R*,R*)]-', 'A829202', 'Q194322', 'Butanedioic acid,3-dihydroxy-, (R*,R*)-(.+-.)-', 'F2191-0230', 'Z104473036', '1,2-Dihydroxyethane-1,2-dicarboxylic acid;2,3-Dihydrosuccinic acid', '(2S,3S)-(-)-Tartaric acid; D(-)-Threaric acid;D(-)-Dihydroxysuccinic acid', 'Copper, mixt. with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid monopotassium salt', 'PYRANTEL TARTRATE', '33401-94-4', 'Pyrantel tartrate salt', 'Banminth', 'Pyrantel (tartrate)', 'Pyrequan tartrate', 'Banminth 48', 'Pyrantel tartrate [USAN]', 'EINECS 251-501-8', 'Pyrantel bitartrate', 'UNII-SC82VF0480', 'Pyrantel (+)-tartrate salt', 'DTXSID4048858', 'SC82VF0480', 'CP 10423-18', 'Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-(2-(2-thienyl)ethenyl)-, (E)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'DTXCID1028784', 'CP-10,423-18', '(E)-1,4,5,6-Tetrahydro-1-methyl-2-(2-(2-thienyl)vinyl)pyrimidine tartrate (1:1)', 'Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-(2-(2-thienyl)vinyl)-, (E)-, tartrate (1:1)', '(2R,3R)-2,3-dihydroxybutanedioic acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine', 'PYRANTEL TARTRATE (USP-RS)', 'PYRANTEL TARTRATE [USP-RS]', 'Pyrantel hydrogen tartrate', '(E)-1,4,5,6-Tetrahydro-1-methyl-2-[2-(2-thienyl)vinyl]pyrimidine tartrate (1:1)', 'TRANS-1-METHYL-1,4,5,6-TETRAHYDRO-2-(2-(THIENYL)VINYL)PYRIMIDINE TARTRATE', 'PYRANTEL TARTRATE (USP MONOGRAPH)', 'PYRANTEL TARTRATE [USP MONOGRAPH]', 'Tartrate, Pyrantel', 'Continuex', 'PyrantelCare', 'Strongid48', 'Banminth, Strongid', 'NCGC00017103-02', 'Strongid 48', 'Banminth (TN)', 'Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)ethenyl]-, (E)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'CAS-33401-94-4', 'PYRANTELTARTRATE', 'Prestwick3_000212', 'Pyrantel tartrate (USP)', 'Purina Horse & Colt Wormer', 'BSPBio_000223', 'SCHEMBL536109', 'PYRANTEL TARTRATE [MI]', 'BPBio1_000247', 'CHEMBL2105309', 'VWRCYAZJKNPEQR-NIEARKAZSA-N', 'HMS2095L05', 'HMS3712L05', 'Tox21_113347', 'AKOS016014952', 'PYRANTEL TARTRATE [GREEN BOOK]', 'Tox21_113347_1', 'CCG-220212', 'CS-3870', 'NCGC00174007-04', 'HY-12641', 'MS-25582', '2(1H)-Pyrimidinone, 4,6-diamino-5-nitroso-', 'D05657', 'F85116', 'A875297', 'SR-01000872648', 'SR-01000872648-1', 'Q27289138', 'Ban-A-Worm Py. Tartrate, Ban-A-Worm Pyrantel Tartrate Ton Pack', 'Pyrantel tartrate, United States Pharmacopeia (USP) Reference Standard', '(E)-1-methyl-2-(2-(thiophen-2-yl)vinyl)-1,4,5,6-tetrahydropyrimidine (2R,3R)-2,3-dihydroxysuccinate', 'DL-Tartaric acid', 'Pyrantel (tartrate)', '33401-94-4']	150.016438	-2.1226	negative	mcedrug	pluskal_fda_drugs_5005_C10_id
HMABYWSNWIZPAG-UHFFFAOYSA-N	HMABYWSNWIZPAG	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	RUCAPARIB	['RUCAPARIB', '283173-50-2', 'AG-14447', 'Rucaparib free base', 'UNII-8237F3U7EH', '8237F3U7EH', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino(5,4,3-cd)indol-6-one', '8-FLUORO-2-(4-((METHYLAMINO)METHYL)PHENYL)-4,5-DIHYDRO-1H-AZEPINO[5,4,3-CD]INDOL-6(3H)-ONE', 'CHEBI:134689', 'DTXSID10182563', '283173-50-2 (free base)', '6H-Azepino(5,4,3-cd)indol-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo(4,3,2-ef)(2)benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-', '8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON', '8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one', '8-fluoro-2-(4-methylaminomethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one', 'Rucaparib [INN]', '8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one', 'Kinome_3180', 'Rucaparib [USAN:INN]', 'PF 01367338', 'rucaparibum', 'RPB', 'RUCAPARIB [MI]', 'Rucaparib (USAN/INN)', 'RUCAPARIB [USAN]', 'RUCAPARIB [WHO-DD]', 'Rucaparib(AG-014447)', 'SCHEMBL844585', 'GTPL7736', 'CHEMBL1173055', 'CHEBI:94311', 'DTXCID50105054', 'L01XX55', 'HMABYWSNWIZPAG-UHFFFAOYSA-N', 'BCP07633', 'EX-A2700', 'BDBM50446130', 'HY-10617A', 'MFCD11977252', 'NSC756644', 's4948', 'AKOS015898427', 'AG14447', 'DB12332', 'NSC-756644', 'SB16538', 'NCGC00263173-01', 'NCGC00263173-03', 'NCGC00263173-09', 'NCGC00263173-13', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one', 'AC-24390', 'AS-74779', 'SY047482', 'FT-0696622', 'NS00068175', 'C74459', 'D10079', 'Rucaparib; AG 014699; PF-01367338', 'A856084', 'Q7376558', 'BRD-K88560311-011-01-4', '8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-4,5-dihydroazepino[5,4,3-cd]indol-6(3H)-one', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13]trideca-1,4,6,8(13)-tetraen-9-one', '6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0?,(1)(3)]trideca-1,4,6,8(13)-tetraen-9-one', '8-fluoro-5-(4-((methylamino)methyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one', 'Rucaparib camsylate', '1859053-21-6', 'Rucaparib (monocamsylate)', 'Rucaparib (Camsylate)', 'rucaparib camphorsulfonate', 'PF-1367338-BW', '41AX9SJ8KO', 'CHEBI:134692', 'C0-338', 'CO-338', '[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one', 'UNII-41AX9SJ8KO', 'RUCAPARIB CAMSYLATE [USAN]', '(4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino(5,4,3-cd)indol-2-yl)phenyl)-N-methylmethanaminium ((1S,4R)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptan-1-yl)methanesulfonate', '[4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)phenyl]-N-methylmethanaminium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate', '8-fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-pyrrolo(4,3,2-ef)(2)benzazepin-6-one (7,7-dimethyl-2-oxobicyclo(2.2.1)heptan-1-yl)methanesulfonate (1:1)', '8-Fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one (7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonate (1:1)', 'Rucaparib(Camsylate)', 'Rucaparib monocamsylate', 'AG14699 camsylate', 'Rucaparib Camphosulfonate', 'CHEMBL3833368', 'RUCAPARIB CAMSYLATE [MI]', 'SCHEMBL22817574', 'AMY9250', 'DTXSID301027866', 'BCP18101', 'EX-A3053', 'RUCAPARIB CAMSYLATE [WHO-DD]', 's5195', 'AKOS040742585', 'CS-6939', 'RUCAPARIB CAMSYLATE [ORANGE BOOK]', 'AC-30110', 'MS-30131', 'HY-102003', 'A902311', 'Q27258428', '((1S,4R)-7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid - 8-fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one (1:1)', '8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6h-pyrrolo[4,3,2-ef][2]benzazepin-6-one camsylate', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino(5,4,3-cd)indol-6-one ((1S,4R)-7,7dimethyl-2-oxobicyclo(2.2.1)hept-1-yl)methanesulfonic Acid Salt', '8-fluoro-5-(4-((methylamino)methyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one ((1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonate', 'Bicyclo(2.2.1)heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S,4R)-, Compound with 8-Fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-6H-pyrrolo(4,3,2-ef)(2)benzazepin-6-one (1:1)', 'RUCAPARIB', 'Rucaparib (monocamsylate)', '1859053-21-6']	323.14339	2.00673	both	mcedrug	pluskal_fda_drugs_5005_C10_id
NNJVILVZKWQKPM-UHFFFAOYSA-N	NNJVILVZKWQKPM	CCN(CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	lidocaine	"['lidocaine', '137-58-6', 'Lignocaine', 'Xylocaine', '2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide', 'Lidoderm', 'Alphacaine', 'Duncaine', 'Esracaine', 'Xylestesin', 'Cappicaine', 'Gravocain', 'Leostesin', 'Maricaine', 'Solarcaine', 'Isicaina', 'Solcain', 'Xylocain', 'L-Caine', 'Isicaine', 'Xylocitin', 'Rucaina', 'Xilina', 'Xycaine', 'Cito optadren', 'Anestacon', 'Lida-Mantle', 'Dentipatch', 'Xylotox', ""2-(Diethylamino)-2',6'-acetoxylidide"", 'Lidocainum', 'Lignocainum', 'Cuivasil', 'Jetocaine', 'Remicaine', 'Xilocaina', 'Xyloneural (free base)', 'Dalcaine', '2-Diethylamino-N-(2,6-dimethylphenyl)acetamide', 'Lidocaina', 'ELA-Max', 'Acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)-', 'ZTlido', 'Diethylaminoaceto-2,6-xylidide', ""2',6'-Acetoxylidide, 2-(diethylamino)-"", 'Versatis', 'Ztilido', 'alpha-Diethylamino-2,6-dimethylacetanilide', 'Lidocainum [INN-Latin]', 'Lidocaina [INN-Spanish]', 'CHEBI:6456', 'alfa-Dietilamino-2,6-dimetilacetanilide', 'HSDB 3350', 'EINECS 205-302-8', 'NSC 40030', 'NSC-40030', 'Lidocaton', 'BRN 2215784', 'ALGRX 3268', 'ALGRX-3268', 'Lidocaine (Standard)', 'DTXSID1045166', 'UNII-98PI200987', 'Xylocaine (TN)', 'CHEMBL79', 'MFCD00026733', 'LIDOPEN', '2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide', 'N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide', 'Diethylaminoacet-2,6-xylidide', 'MLS000069724', 'EMLA COMPONENT LIDOCAINE', '98PI200987', 'DTXCID9025166', 'ORAQIX COMPONENT LIDOCAINE', 'SYNERA COMPONENT LIDOCAINE', 'Xllina', 'Lidocaine [USP:INN:BAN:JAN]', 'FORTACIN COMPONENT LIDOCAINE', 'LIDOCAINE COMPONENT OF EMLA', '4-12-00-02538 (Beilstein Handbook Reference)', 'NSC40030', 'LIDOCAINE COMPONENT OF ORAQIX', 'LIDOCAINE COMPONENT OF SYNERA', ""2-diethylamino-2',6'-acetoxylidide"", 'LANABIOTIC COMPONENT LIDOCAINE', 'LIDOCAIN COMPONENT OF FORTACINE', 'Lidocaine (VAN)', 'ROCEPHIN KIT COMPONENT LIDOCAINE', '.alpha.-Diethylaminoaceto-2,6-xylidide', 'LIDOCAINE COMPONENT OF LANABIOTIC', 'NCGC00015611-10', 'Xilocaina [Italian]', 'Dilocaine', 'SMR000058189', '.alpha.-(Diethylamino)-2,6-acetoxylidide', 'LIDOCAINE COMPONENT OF ROCEPHIN KIT', 'Lidocainum (INN-Latin)', 'DIETHYLAMINO-2,6-DIMETHYLACETANILIDE', 'Lidocaina (INN-Spanish)', '.alpha.-Diethylamino-2,6-dimethylacetanilide', '.omega.-Diethylamino-2,6-dimethylacetanilide', 'LIDOCAINE (MART.)', 'LIDOCAINE [MART.]', 'LIDOCAINE (USP-RS)', 'LIDOCAINE [USP-RS]', 'N-(2,6-Dimethylphenyl)-N2,N2-diethylglycinamide', '2-(Diethylamino)-N-(2,6-Dimethylphenyl)ethanamide', 'EMBOLEX', 'LIDOCAINE (EP MONOGRAPH)', 'LIDOCAINE [EP MONOGRAPH]', 'LIDOCAINE (USP MONOGRAPH)', 'Lidocaine (USP:INN:BAN:JAN)', 'LIDOCAINE [USP MONOGRAPH]', 'Dentipatch (TN)', '91484-71-8', 'CAS-137-58-6', 'LQZ', '2-2EtN-2MePhAcN', 'alfa-Dietilamino-2,6-dimetilacetanilide [Italian]', 'Aspercreme', 'Promescent', 'Scalpanumb', 'Anecream', 'Anorectal', 'AnorectalEquate', 'Auebliss', 'Dermalid', 'Lidicaine', 'Lidocain', 'Lidocan', 'Lidocane', 'Lidocanna', 'Lidocare', 'Lidoflex', 'Lidopac', 'Lidosol', 'Lidoxryl', 'Mericaine', 'Nothing', 'Prolayed', 'Qualigens', 'Vonaflex', 'Alivio', 'RectaSmoothe', 'Xyline', 'AsperFlex', 'Lidocaine creme', 'Lignocaine base', 'MediRelief', 'Zensa', 'HemAway', 'LidaFlex', 'LidoBand', 'MediNumb', 'Deeveeant Numb', 'Lidocaine Cream', 'Lidocaine Spray', 'Dr Sabharwals', 'Dynamo Delay', 'Elemar Patch', 'Lidocaine Dry', 'Lidocaine Hl', 'Recovery Numb', 'Steady Freddy', 'Tiger delayspray', 'Will Relieve', 'LidoPure Patch', 'Bottoms Up', 'Curist Lidocaine', 'Greencaine Blast', 'Lidocaine Lotion', 'Liquid Sex', 'Quick Numb', 'Sole Serum', 'Blue Tube', 'Lido King', 'LidocaineHClH2O', 'Lidovix L', 'Numb Nuts', 'RadX', 'AnorectalWalgreens', 'Burn ReliefCVS', 'equaline lidocaine', 'FranklyNumb 2', 'Lidocream 4', 'Lidocream 5', 'Topicaine 5', 'Anecream 5', 'Burn ReliefLeader', 'Burn ReliefRelief', 'CBD pain cream', 'Lidocare03', 'LidoFLEX Elbow', 'Afassco Burn Gel', 'Aloe Burn Relief', 'Lidocaine, powder', 'Pain Relief Body', 'Lido Rx', 'LidoFLEX Heel', 'Pain free IV', 'Zovacil 5', '4% Lidocaine', '5% Lidocaine', 'Burn Relief Spray', 'Lidocaine 5%', 'Lidocaine-4%', 'Lidocream 10', 'LidoFLEX Shoulder', 'Rectal Care Cream', 'Lidocaine Anorectal', 'Sheffield Lidocaine', 'Hunter Beach 4%', 'Leader Burn Relief', 'LMR Plus', 'Meijer Burn Relief', 'Meijer Pain Relief', 'Numbed As FXXK', 'Simply Numb Endure', '2-Diethylamino-N-(2,6-dimethyl-phenyl)-acetamide', 'lidocain cream 5%', 'Dr. Richs Numbing', 'KYDuration for Him', 'KYDuration for Men', 'Assured Pain Relief', 'curist lidocaine can', 'DCH Numbing Relief', 'Gen7T', 'Instant Burn Relief', 'Lidocaine Gel Patch', 'Lmx4', 'Lmx5', 'N1-(2,6-dimethylphenyl)-N2,N2-diethylglycinamide', 'Lidocaine 3 percent', 'Zingo (Salt/Mix)', 'DermacinRx PHN Pak', 'Lidocaine 0.5%', 'Lidocaine 5 Percent', 'Lidocaine 5% cream', 'Lidocaine-3.9%', 'N-(2,6-Dimethylphenyl)-2-{(2,2,2-~2~H_3_)ethyl[(~2~H_5_)ethyl]amino}ethanimidic acid', 'ASTERO', 'Basic Care Lidocaine', 'BEAUELI', 'BENGAY', 'health mart lidocaine', 'Lidocaine 4% Cream', 'Lidocaine 4% Patch', 'Lidocaine Patch 5%', 'LIDOCORE', 'LUBRICAINE', 'NUMB', 'PANTIN', 'Tattoo Numbing Cream', 'BENGAYGinger Citrus', 'Kope Pain relief gel', 'N-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide', 'Fast Freeze Lidocaine', 'Lidocaine 0.50%', 'Lidocaine Pain Relief', 'Lidocaine, 0.5%', 'AspercremeLidocaine XL', 'Formula 2 Skin Care', 'GoodSense Pain Relief', 'Rite Aid Rectal Care', 'SUNMED MOTION', 'Burn Relief Continuous', 'CDS1_000283', 'Curist Lidocaine Patch', 'Hemorrhoid Pain Relief', 'Omeza Lidocaine Lavage', 'STAMA PRO', 'TATOO CARE', 'Aramark Star Burn Gel', 'HemRid Anorectal Cream', 'SolmateBurn Relief Gel', 'Swiss Navy EnduranceRx', 'BENGAYTropical Jasmine', 'Curist Lidocaine Relief', 'Desert Harvest Releveum', 'Gigi Anesthetic Numbing', 'Hemorrhoid Relief Cream', 'Lansinoh Pain Relieving', 'Lidocaine (Alphacaine)', 'Lidocaine Numbing Cream', 'Numb520', 'Simplicity Desensitizing', 'Spectrum_001118', 'Blue-Emu Lidocaine Dry', 'Lidothesin (Salt/Mix)', 'LUBRICAINE 5', 'Xyloneural (Salt/Mix)', 'Absorbine jr. Lidocaine', 'Lidocaine 5% Anorectal', 'LIPOCAINE 5', 'PROPLEX LIDOCAINE', 'ASPERFLEX 24HRS', 'LIDOCAINE [INN]', 'LIDOCAINE [JAN]', 'Opera_ID_385', 'Burn Relief Professional', 'Curist Hemorrhoid Relief', 'Flanax Back Pain Relief', 'Inkeeze Original B Numb', 'LIDOCAINE [MI]', 'Lidocaine Pain Relieving', 'Pain Relieving Burn Gel', 'Walgreens Pain Relieving', 'Walgreens Sunburn Relief', 'JUANCHI Tattoo Numbing', 'KAISASA Tattoo Numbing', 'Natureplex Lidocaine 4%', 'Rectal Care CreamRevivol', 'Universal PAIN RELIEF', 'LIDOCAINE [HSDB]', 'LIDOCAINE [INCI]', 'Lidocaine 4% Gel Patch', 'Numb 100', 'Numb 520', 'Aspercreme With Lidocaine', 'Male Genital Desensitizer', 'Maybridge1_002571', 'Prestwick0_000050', 'Prestwick1_000050', 'Prestwick2_000050', 'Prestwick3_000050', 'Spectrum2_001343', 'Spectrum3_001392', 'Spectrum4_000070', 'Spectrum5_001549', 'Burn ReliefSignature Care', 'LIDOCAIN 5%', 'LIDOCAINE [VANDF]', 'Lopac-L-5647', 'Frost Lidocaine with Aloe', 'Lidaform HC (Salt/Mix)', 'AssuredBikini Smooth Cream', 'LIDOCAINE 30%', 'Lidocaine Anesthetic Cream', 'Lidocare Arm, Neck, Leg', 'Moshe Numbing Hemorrhoidal', 'Tough Love Pain Relieving', 'DYNAMO DELAYBlack Label', 'Lidocaine 4% Fabric Tape', 'Pain Relief 4% Lidocaine', 'PARAAID Burn Relief Gel', 'Brazzers Anal Desensitizing', 'Burn Relief Extra Strength', 'Epitope ID:116205', 'GEN 7T', 'Lidocaine 4 Percent PLUS', 'Oheal Tattoo Numbing Cream', 'SWISS NAVY Endurance Rx', 'Adellina TATTOO NUMBING', 'Aspercreme with LidocaineXL', 'Burn Relief Aloe Vera Gel', 'Lidamantle HC (Salt/Mix)', 'Lidocaine HCL USP, 4%', ""2', 2-(diethylamino)-"", 'ANORECTAL Lidocaine Cream', 'LIDOCAINE [WHO-DD]', 'LIDOCAINE [WHO-IP]', 'Neosporin Plus (Salt/Mix)', 'Pro Comfort 8 Hours Patch', 'Base Numb Topical Anorectal', 'Bikini Zone Medicated Creme', 'LidoFLEX Flex Strip Double', 'Microcaine Topical Analgesic', 'Premium Lidocaine 5% Extra', 'PAIN RELIEF LIDOCAINE', 'Albertsons Pain Relief Patch', 'Bed Bug Instant Bite Relief', 'careone lidocaine pain relief', 'Lopac0_000669', 'SCHEMBL15689', 'AOBBIY Tattoo Numbing Cream', 'BSPBio_000179', 'BSPBio_001359', 'BSPBio_003004', 'KBioGR_000079', 'KBioGR_000599', 'KBioSS_000079', 'KBioSS_001598', 'LidoFLEXElbow, Single Pouch', 'Amino Rip Muscle Pain Relief', 'Aspercreme with Lidocaine Dry', 'LidoFLEX Single Pouch, Back', 'LidoFLEX Single Pouch, Knee', 'MLS000758263', 'MLS001074177', 'MLS001423964', 'Plum Smooth Plumb Numb Gelee', 'Zcaine Fast Acting Anesthetic', 'Base Laboratories Hemorrhoidal', 'BIDD:GT0342', 'DivK1c_000174', 'DivK1c_001323', 'Lidocaine, analytical standard', 'YOUCOPIA TATTOO NUMBING', 'Burn Relief Aloe Vera GelGNP', 'Maximum Strength Pain Reliever', 'Medicated Pain Relief FootCVS', 'Pain Relieving Lidocaine Patch', 'SPBio_001525', 'SPBio_002100', 'Treatonic Tattoo Numbing Cream', 'Tylenol Precise Pain Relieving', '4 Lidocaine Topical Anesthetic', 'EQUATE HEMORRHOID RELIEF', 'First Aid Burn ReliefRite Aid', 'Lidocaine (JP17/USP/INN)', 'LIDOCAINE [GREEN BOOK]', 'Lidocaine, 1mg/ml in Methanol', 'Rugby PAIN RELIEF PATCHES', 'THERA CARE PAIN THERAPY', 'BPBio1_000197', 'Coralite Odor Free Pain Relief', 'Curist Lidocaine Numbing Relief', 'GTPL2623', 'Leader PAIN RELIEF PATCHES', 'Curist LidocaineMaximum Strength', 'LIDOCAINE [ORANGE BOOK]', 'TheraCare Pain Relief Lidocaine', 'up and up lidocaine pain relief', 'HealthWise Lidocaine Pain relief', 'Lidocaine Pain Relief Gel Patch', 'Maximum strength Lidocaine Patch', 'Nupharmisto Tattoo Numbing Cream', 'SCHEMBL17967359', 'Stag 9000 DelaySpray for men', 'FirstCare Pain Relief Gel Patch', 'HMS548M19', 'HY-B0185R', 'KBio1_000174', 'KBio2_000079', 'KBio2_001598', 'KBio2_002647', 'KBio2_004166', 'KBio2_005215', 'KBio2_006734', 'KBio3_000157', 'KBio3_000158', 'KBio3_002224', 'NUMB MASTER Topical Anesthetic', 'Rite Aid Lidocaine Patch XLarge', 'C01BB01', 'C05AD01', 'D04AB01', 'Endure Male Genital Desensitizing', 'Inkeeze Original B Numb Cylinder', 'MEIJER PAIN RELIEF PATCHES', 'N01BB02', 'R02AD02', 'RectaEase Hemorrhoid Relief Cream', 'S01HA07', 'S02DA01', 'Doctor Butlers Numb It All Cream', 'Lidocaine 1.0 mg/ml in Methanol', 'LIDOCAINUM [WHO-IP LATIN]', 'NINDS_000174', 'Pain and Itch Relief4% Lidocaine', 'Bio1_000379', 'Bio1_000868', 'Bio1_001357', 'Bio2_000079', 'Bio2_000559', 'HMS1791D21', 'HMS1989D21', 'HMS2051C21', 'HMS2089E15', 'HMS2235O14', 'HMS3371J04', 'HMS3393C21', 'HMS3428O07', 'HMS3651G09', 'TOPCARE PAIN RELIEF PATCHES', 'Instant Burn Relief Aloe ExtraCVS', 'Kroger Pain Relief Lidocaine Patch', 'Male Genital DesensitizerStud 100', 'Salonpas LIDOCAINE Pain Relieving', 'Walgreens 24-Hour Lidocaine Patch', 'Walgreens Anorectal Lidocaine Cream', 'AMY25560', 'BCP09081', 'Hempvana Ultra Strength Pain Relief', 'HY-B0185', 'Burn Relief Extra StrengthKool-Down', 'CVS Health Lidocaine Pain-Relieving', 'EQUATE PAIN RELIEVING PATCHES', 'LIDOCAINE HYDROCHLORIDEVISCOUS', 'PainBloc24 Flexi-Stretch Pain Tape', 'THERA CARE 24hrs Lidocaine Patch', 'Tox21_110183', 'BDBM50017662', 'DiolPure Lidocaine Pain Relief Cream', 'LIDOCAINE PAIN RELIEF Gel-Patch', 'NSC789222', 'Pain Relief 4% Lidocaine Dry Patch', 'Re-Lieved 4% Lidocaine Fabric Tape', 's1357', 'Bio-Groom Lido-MedVeterinary Strength', 'CVS Health XL Lidocaine Pain Relief', 'CVS HealthAftersun Aloe Vera Cooling', 'Doctor Butlers Hemorrhoid and Fissure', 'Lidocaine 5% Topical Anorectal Cream', 'Ocean Potion Instant Burn Relief Ice', 'AKOS001026768', 'Australian GoldAloe Gel with Lidocaine', 'Bio-scriptives Lidum Topical Analgesic', 'Calm and Correct Serum with Lidocaine', 'Curist Lidocaine PatchMaximum Strength', 'Lidocaine 4% Topical Anesthetic Cream', 'NUMB PLUS Maximum Strength Anorectal', 'Planticin Advanced Topical Pain Relief', 'Tough Seal Hot Spot plus Pain Relief', 'Tox21_110183_1', 'Welmate Lidocaine Pain Relieving Patch', 'Advanced Seal Barrier plus Pain Relief', 'CCG-100824', 'CS-2070', 'DB00281', 'DermaRad Relief Post Radiation Calming', 'MAXOCAINE Topical Anesthetic Anorectal', 'NC00074', 'Niravi 24 Hours Lidocaine 4 % Patch', 'NSC-789222', 'Pain Relief BodyAudacious Wreck Relief', 'SB19118', 'SDCCGSBI-0050648.P005', 'Toplast Pain Relief Lidocaine 4percent', 'WLN: 2N2 & 1VMR B1 F1', '.alpha.-Diethylamino-2,6-acetoxylidide', 'CAS-73-78-9', 'IDI1_000174', 'IDI1_033829', 'Pure CBD Hydrogel XLWith Lidocaine 4%', 'Caring Mills Relief Patch with Lidocaine', 'Fruit Of The Earth Aloe Vera Cool Blue', 'Healthy Wise Pain Relief Lidocaine Patch', 'NCGC00015611-01', 'NCGC00015611-02', 'NCGC00015611-03', 'NCGC00015611-04', 'NCGC00015611-05', 'NCGC00015611-06', 'NCGC00015611-07', 'NCGC00015611-08', 'NCGC00015611-09', 'NCGC00015611-11', 'NCGC00015611-12', 'NCGC00015611-13', 'NCGC00015611-14', 'NCGC00015611-15', 'NCGC00015611-16', 'NCGC00015611-18', 'NCGC00015611-31', 'NCGC00022176-05', 'NCGC00022176-06', 'NCGC00022176-07', 'NCGC00022176-08', 'NCGC00022176-09', 'PREMIER VALUE PAIN RELIEF PATCHES', 'Satohap Lidocaine 4% Pain Relieving Pad', 'SINSINPAS LIDOCAINE PAIN RELIEVING', 'AC-10282', 'AS-13718', 'Hempvana Ultra Strength Pain Relief Cream', 'QUALITY CHOICE PAIN RELIEF PATCHES', 'SY052029', ""2-(Diethylamino)-2'',6''-acetoxylidide"", 'Burn Relief Pain RelieverWell at Walgreens', 'MAXIMUM STRENGTH HEMORRHOIDAL RELIEF', 'SBI-0050648.P004', 'EQUATE Sunburn relief with Aloe After Sun', 'AB00053581', 'Bio-scriptives Lidum Hemorroidal (anorectal)', 'CS-0694840', 'Good Neighbor Pharmacy Burn ReliefAloe Extra', 'L0156', 'Maximum Strength Pain Relief Lidocaine Patch', 'NS00000027', 'Premjact Male DesensitizerPound International', 'Prolayed Lidocaine Male Genital Desensitizer', 'Salonpas Pain Relieving LIDOCAINE 4% FLEX', 'SW196598-4', 'TheraCare Maximum Strength Pain Relief Patch', 'Australian GoldAloe Freeze Gel with Lidocaine', 'DISCOUNT DRUG MART PAIN RELIEF PATCHES', 'TheraCare Pain Relieving Patch with Lidocaine', 'A18187', 'C07073', 'D00358', 'H2ocean Nothing Tattoo Glide and Soothing Balm', 'Harmony Hemp NeuroComfort Pain Relief Gel 500', 'M06299', 'ManaMed Lidocaine 4% Pain Relieving Gel Patch', 'AB00053581-27', 'AB00053581-28', 'AB00053581_29', 'AB00053581_30', 'Careland Lidocaine 4 Pain Relieving Gel-Patches', 'EN300-6472705', 'Harmony Hemp NeuroComfort Pain Relief Gel 1000', 'Harmony Hemp NeuroComfort Pain Relief Lotion500', 'Harmony Hemp NeuroComfort Pain Relief Spray500', 'Instant Cool SkinInstant Relief. Sudden Results', 'Topical Anesthetic Anorectal CreamNumb and Number', 'A833036', 'Amazon Basics Pain Relief Patch with 4% Lidocaine', 'Base Laboratories Lidocaine Anesthetic Pain Relief', 'Dollar General Pain Relieving Patch with Lidocaine', 'Q216935', 'SIMPLY VITAL HEMORRHOID and ANORECTAL RELIEF', 'Base Laboratories Base Numb Topical Anorectal Cream', 'Harmony Hemp NeuroComfort Pain Relief Roll-on 1000', 'Harmony Hemp NeuroComfort Pain Relief Roll-on 500', 'Meijer Lidocaine Pain Relief Patch Assortment Large', 'Meijer Lidocaine Pain Relief Patch Assortment Medium', 'Meijer Lidocaine Pain Relief Patch Assortment Small', 'W-108233', '2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide #', 'Aspercreme with Lidocaine Essential Oils Rosemary Mint', 'BRD-K52662033-001-02-6', 'BRD-K52662033-003-05-5', 'BRD-K52662033-003-14-7', 'Z55135799', 'Everyday Medical Everyday Numb Topical Anesthetic Cream', 'GeriGentle FrostyHeat Pain Relief Patch 4 Lodocaine Back', 'Hempvana Maximum Strength Pain Relief Topical Anesthetic', 'Lidocaine, British Pharmacopoeia (BP) Reference Standard', 'MEIJER LIDOCAINE PAIN RELIEF BACK AND LARGE AREAS', 'Doctor Butlers Hemorrhoid and FissureExternal Pain Formula', 'Lidocaine, European Pharmacopoeia (EP) Reference Standard', 'MAXIMUM STRENGTH HEMORRHOIDAL RELIEF with Finger Cots', 'N~1~-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide', 'Base Laboratories Base Numb Extra Strength Topical Anorectal', 'Lidocaine, United States Pharmacopeia (USP) Reference Standard', '2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide hydrate hydrochloride', 'Fruit of the Earth Sun Town City Aloe Vera After Sun with Lidocaine HCL', 'Lidocaine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Lidocaine (hydrochloride)', '73-78-9', 'lidocaine', 'Lidocaine (hydrochloride)', '73-78-9']"	234.173213	2.09371	positive	mcedrug	pluskal_fda_drugs_5005_C10_id
KIQQMECNKUGGKA-NMYWJIRASA-N	KIQQMECNKUGGKA	C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC	C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC	NORGESTIMATE	['NORGESTIMATE', 'Dexnorgestrel acetime', '35189-28-7', 'anti-Norgestimate', 'Norgestimate, E-', 'NKX8DN6TY9', 'Norgestimato', 'Norgestimatum', 'Norgestimatum [INN-Latin]', 'Norgestimato [INN-Spanish]', '[(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate', 'UNII-NKX8DN6TY9', 'ORF-10131', '107382-52-5', '(+)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one oxime acetate (ester)', '20799-27-3', 'DTXSID1046922', 'CHEBI:50815', 'ORF 10131', 'RWJ 10131', 'NCGC00181353-01', '(17alpha)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-oxime', 'DTXCID9026922', 'd-13beta-Ethyl-17alpha-ethynyl-17beta-acetoxygon-4-en-3-one oxime', 'RWJ-10131', '18,19-Dinorpregn-4-en-20-yn-3-one, 17-(acetyloxy)-13-ethyl-, 3-oxime, (3E,17alpha)-', 'CAS-35189-28-7', 'Norgestimate (USP/INN)', 'NSC-759159', 'SCHEMBL38317', 'SCHEMBL38318', 'CHEMBL1200934', 'Norgestimate, >=97% (HPLC)', 'Norgestimate for system suitability', 'Tox21_112811', 'AC-655', '(3E)-17alpha-ethynyl-3-(hydroxyimino)-18a-homoestr-4-en-17beta-yl acetate', 'AKOS015917555', 'Tox21_112811_1', 'DB00957', 'NCGC00344561-01', 'AS-12305', 'D05209', 'A822635', 'J-019983', '(1S,2R,5E,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-(hydroxyimino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate', '[(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;Norgestimate', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 17-(ACETYLOXY)-13-ETHYL-, 3-OXIME, (3E,17.ALPHA.)-', 'NORGESTIMATE', 'Norgestimate', '35189-28-7']	369.230394	4.714500000000005	positive	mcedrug	pluskal_fda_drugs_5005_C10_id
NENPYTRHICXVCS-YNEHKIRRSA-N	NENPYTRHICXVCS	CCC(CC)OC1C=C(C(=O)O)CC(N)C1NC(C)=O	CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O	Oseltamivir acid	['Oseltamivir acid', '187227-45-8', 'Oseltamivir carboxylate', 'GS 4071', 'GS4071', 'Oseltamivir free acid', 'Ro 64-0802', 'Oseltamivir acid, (-)-', 'UNII-K6106LV5Q8', 'GS-4071', 'Ro-64-0802', 'CHEBI:73139', 'Oseltamivir-carboxylate', 'CHEMBL674', '(3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R,4R,5S)-', 'RO-640802', 'DTXSID50171996', 'K6106LV5Q8', '(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid', '204255-09-4 (HCl)', '(3r,4r,5s)-4-(Acetylamino)-5-Amino-3-(Pentan-3-Yloxy)cyclohex-1-Ene-1-Carboxylic Acid', '(3R,4R,5S)-4-ACETAMIDO-5-AMINO-3-(1-ETHYLPROPOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID', '(3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylic acid', '(3r,4r,5s)-4-acetylamino-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid', '(3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid', '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R-(3alpha,4beta,5alpha))-', 'G39', 'Oseltamivir Carboxylic Acid', 'Oseltamiviracid', 'Oseltamivir (acid)', 'GS 4071;Ro 64-0802;Oseltamivir carboxylate', 'SCHEMBL182903', 'BDBM4994', 'DTXCID6094487', 'AKOS027325283', 'CS-0553', 'DB02600', 'HY-13318', 'NS00000302', 'C90284', 'EN300-150145', 'A907638', 'OSELTAMIVIR PHOSPHATE IMPURITY C [EP IMPURITY]', 'Q27140336', 'OSELTAMIVIR PHOSPHATE IMPURITY, OSELTAMIVIR ACID- [USP IMPURITY]', '(3R,4R,5S)-4-(Acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexence-1-carboxylic Acid', '(3R,4R,5S)-4-Acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohex-ene-1-carboxylic acid', '(3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid', '(3r,4r,5s)-4-acetylamino-5-amino-3(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid', '(3R,4R,5S)-4-(ACETYLAMINO)-5-AMINO-3-(1-ETHYLPROPOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID', 'Oseltamivir acid', 'Oseltamivir acid', '187227-45-8']	284.173607	0.8069000000000008	both	mcedrug	pluskal_fda_drugs_5005_C10_id
RWWYLEGWBNMMLJ-YSOARWBDSA-N	RWWYLEGWBNMMLJ	CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1	1809249-37-3	['1809249-37-3', '3QKI37EEHE', 'GS 5734', 'GS 5734 [WHO-DD]', 'GS-5734', 'GS5734', 'Remdesivir', 'REMDESIVIR [INN]', 'Remdesivir [USAN]', 'REMDESIVIR [WHO-DD]', 'remdesivirum', 'UNII-3QKI37EEHE', 'Veklury', '2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate', 'CHEBI:145994', '2-ethylbutyl (2S)-2-(((2R, 3S, 4R, 5R)-5-(4-aminopyrrolo(2,1-f) (1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl) methoxy)(phenoxy) phosphoryl) amino) propanoate', 'L-Alanine, N-((S)-hydroxyphenoxyphosphinyl)-, 2-ethylbutyl ester, 6-ester with 2-C-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-2,5-anhydro-D-altrononitrile', '2-Ethylbutyl (2S)-2-(((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate', '2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate', 'compound 4b (PMID: 28124907)', 'compound 4b [PMID: 28124907]', '2-ETHYLBUTYL N-((S)-(2-C-(4-AMINOPYRROLO(2,1-F)(1,2,4)TRIAZIN-7-YL)-2,5-ANHYDRO-D-ALTRONONITRIL-6-O-YL)PHENOXYPHOSPHORYL)-L-ALANINATE', 'C27H35N6O8P', '(2S)-2-((2R,3S,4R,5R)-(5-(4-Aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy)phenoxy-(S)-phosphorylamino)propionic acid 2-ethyl-butyl ester', '(2S)-2-{(2R,3S,4R,5R)-[5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]phenoxy-(S)-phosphorylamino}propionic acid 2-ethyl-butyl ester', '2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate', 'Veklury (TN)', 'REMDESIVIR [JAN]', 'Remdesivir (JAN/USAN)', 'Remdesivir (GS-5734)', 'CHEMBL4065616', 'REMDESIVIR [ORANGE BOOK]', 'SCHEMBL17712225', 'GTPL10715', 'med.21724, Compound 178', 'RWWYLEGWBNMMLJ-YSOARWBDSA-N', 'BDBM429505', 'DTXSID701022537', 'EX-A3265', 'HB9521', 'MFCD31657351', 'NSC825151', 's8932', 'AKOS032946252', '1ST1935', 'AT11308', 'BCP24975-1', 'DB14761', 'DT-0049', 'NSC-825151', 'NCGC00686694-01', 'SARS-CoV-2 antiviral agents: remdesivir', 'AC-31297', 'HY-104077', 'CS-0028115', 'D11472', 'EN300-22849306', '(S)-2-ethylbutyl 2-(((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate', '(S)-2-Ethylbutyl 2-((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate', '2-Ethylbutyl (2S)-2-[[(S)-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy]phenoxyphosphoryl]amino]propanoate', '2-ethylbutyl N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alaninate', 'L-Alanine, N-[(S)-hydroxyphenoxyphosphinyl]-, 2-ethylbutyl ester, 6-ester with 2-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-D-altrononitrile; 2-ethylbutyl ((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate', '1809249-37-3', 'Remdesivir', '1809249-37-3']	602.225399	1.2002400000000015	both	mcedrug	pluskal_fda_drugs_5005_C10_id
OGSBUKJUDHAQEA-WMCAAGNKSA-N	OGSBUKJUDHAQEA	C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	Pralatrexate	['Pralatrexate', '146464-95-1', 'Folotyn', '10-Propargyl-10-deazaaminopterin', 'HSDB 7786', 'pralatrexato', 'pralatrexatum', 'PDX', 'CHEBI:71223', 'NSC-754230', 'UNII-A8Q8I19Q20', 'Pralatrexate(Folotyn)', 'DTXSID3048578', 'A8Q8I19Q20', '(2S)-2-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzamido)pentanedioic acid', 'N-(4-(1-((2,4-Diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-L-glutamic acid', 'L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-', 'DTXCID3028504', '146464-95-1 (racemic)', 'NSC754230', 'NSC 754230', '(2S)-2-((4-((1RS)-1-((2,4-Diaminopteridin-6-yl)methyl)but-3-ynyl)benzoyl)amino)pentanedioic acid', 'NCGC00242596-01', '(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}amino)pentanedioic acid', '(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid', 'L-Glutamic acid, N-(4-(1-((2,4-diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-', 'PRALATREXATE (MART.)', 'PRALATREXATE [MART.]', 'N-{4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}-L-glutamic acid', 'N -(4-{1-[(2,4-diaminopteridin-6-yl)methyl]but-3-yn-1-yl}benzoyl)-L-glutamic acid', '(2S)-2-[[4-[(1RS)-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoyl]amino]pentanedioic acid', 'Folotyn (TN)', 'Pralatrexate [USAN]', 'Pralatrexate [USAN:INN]', 'Pralatrexat', 'Pralatrexte', 'PRALATREXATE [MI]', 'PRALATREXATE [INN]', 'PRALATREXATE [JAN]', 'PRALATREXATE [HSDB]', 'PRALATREXATE [VANDF]', 'SCHEMBL21633', 'PRALATREXATE [WHO-DD]', 'GTPL6840', 'Pralatrexate (JAN/USAN/INN)', 'CHEMBL1201746', 'SCHEMBL15075302', 'L01BA05', 'OGSBUKJUDHAQEA-WMCAAGNKSA-N', 'BCPP000101', 'PRALATREXATE [ORANGE BOOK]', 'EX-A2142', 'Tox21_112906', 'BDBM50457437', 'MFCD00920897', 's1497', 'AKOS015966891', 'AM84423', 'CCG-269517', 'CS-0504', 'DB06813', '(2S)-2-[[4-[1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoyl]amino]pentanedioic acid', 's11194', '10-Propargyl-10-deazaaminopterin, 95%', 'NCGC00386226-01', 'AC-28388', 'BS-15438', 'HY-10446', 'CAS-146464-95-1', 'P2645', 'SW220187-1', 'D05589', 'AB00443251-02', 'AB00443251_04', 'A884505', 'EN300-26509071', 'Q637059', 'SR-01000941578', 'J-008227', 'SR-01000941578-1', '(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid', 'N-(4-(1-((2,4-Diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-L-glutamic acid;Pralatrexate', 'Pralatrexate', 'Pralatrexate', '146464-95-1']	477.176067	-0.3721699999999968	both	mcedrug	pluskal_fda_drugs_5005_C11_id
HBUBKKRHXORPQB-FJFJXFQQSA-N	HBUBKKRHXORPQB	Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(F)n1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc(F)n1	Fludarabine	['Fludarabine', '21679-14-1', 'F-Ara-A', '2-Fluoro Ara-A', '(2R,3S,4S,5R)-2-(6-Amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Fludarabinum', '9-beta-D-Arabinofuranosyl-2-fluoroadenine', 'Fludarabine [INN]', 'Fludarabina', 'Fluradosa', '2-F-ara-A', 'NSC 118218', 'Fludarabinum [Latin]', 'CCRIS 3382', '2-Fluoro-9-beta-D-arabinofuranosyladenine', '(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '2-F-ARAA', '2-fluorovidarabine', 'Fludarabine (INN)', 'DTXSID4039657', 'UNII-P2K93U8740', 'HSDB 6964', '2F-Ara-A', 'NSC 118218H', '(2R,3S,4S,5R)-2-(6-amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'EINECS 244-525-5', 'MFCD00132942', 'NSC-118218', 'P2K93U8740', '9-b-d-arabinofuranosyl-2-fluoroadenine', '9H-Purin-6-amine, 9-beta-D-arabinofuranosyl-2-fluoro-', 'MLS000028687', 'DTXCID2019657', 'Adenine, 9-beta-D-arabinofuranosyl-2-fluoro-', '9-beta-D-arabinofuranosyl-2-fluoro-9H-purin-6-amine', 'Fludarabinum (Latin)', 'Fludarabine (Fludara)', 'SMR000058874', '2-Fluoroadenine-9-beta-D-arabinofuranoside', '2-Fluoroadenine arabinoside', 'Fludarabina [Spanish]', 'FaraA', 'Fluradosa (TN)', 'CAS-21679-14-1', '2-FLUORO-9-ARABINOADENINE', 'F-ara-A;NSC 118218', 'NSC118218', 'NCGC00181336-01', 'Fludarabine free base', 'Fludarabine des-phosphate', 'FLUDARABINE [MI]', '2-FLUORO-ARA-A', 'FLUDARABINE [HSDB]', 'FLUDARABINE [VANDF]', 'SCHEMBL3510', 'CHEMBL1568', 'FLUDARABINE [WHO-DD]', 'MLS006011578', 'cid_657237', 'GTPL4802', 'BDBM68391', 'CHEBI:94701', 'EX-A833', 'L01BB05', 'HBUBKKRHXORPQB-FJFJXFQQSA-N', 'BCPP000227', 'HMS2232K13', 'HMS3259F09', 'HMS3413N14', 'HMS3677N14', 'HMS3715F15', 'BCP01383', 'HY-B0069', 'Tox21_112795', 'Tox21_113419', 'HG1007', 's1491', 'AKOS015854911', 'AKOS015916481', 'Tox21_113419_1', 'BCP9000693', 'CCG-221147', 'DB01073', 'DS-1271', 'NC00633', '2-Fluoro-9-beta-arabinofuranosyladenine', '9-ss-D-Arabinofuranosyl-2-fluoroadenine', 'NCGC00021920-04', 'NCGC00181336-03', 'NCGC00182047-03', 'BP-25389', 'BP-55389', 'AM20090199', 'F0658', 'NS00003718', 'EN300-52641', 'C21550', 'D07966', 'AB00383071-11', 'AB00383071_13', 'SR-01000000270', '2-FLUORO-9-.BETA.-D-ARABINOFURANOSYLADENINE', '9-.BETA.-D-ARABINOFURANOSYL-2-FLUOROADENINE', '9-?-D-Arabinofuranosyl-2-fluoro-9H-purin-6-amine', '9-|A-D-Arabinofuranosyl-2-fluoro-9H-purin-6-amine', 'SR-01000000270-2', '9-(?-D-Arabinofuranosyl)-2-fluoro-9H-purin-6-amine', 'FLUDARABINE PHOSPHATE IMPURITY E [EP IMPURITY]', 'Z756440078', '9-.BETA.-D-ARABINOFURANOSYL-2-FLUORO-9H-PURIN-6-AMINE', 'FLUDARABINE PHOSPHATE IMPURITY, 2-FLUORO-ARA-ADENINE- [USP IMPURITY]', '(2R,3S,4S,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3S,4S,5R)-2-(6-amino-2-fluoro-purin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol', '(2R,3S,4S,5R)-2-(6-azanyl-2-fluoranyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '2-Fluoroadenine-9-beta-D-arabinofuranoside, DNA synthesis and methylation inhibitor', 'Fludarabine', 'Fludarabine', '21679-14-1']	285.087332	-2.64993	both	mcedrug	pluskal_fda_drugs_5005_C11_id
FEWJPZIEWOKRBE-UHFFFAOYSA-N	FEWJPZIEWOKRBE	O=C(O)C(O)C(O)C(=O)O	O=C(O)C(O)C(O)C(=O)O	DL-Tartaric acid	['DL-Tartaric acid', '2,3-Dihydroxysuccinic acid', 'tartaric acid', '2,3-Dihydroxybutanedioic acid', '526-83-0', '133-37-9', 'Racemic acid', 'Uvic acid', 'Traubensaure', 'Racemic tartaric acid', 'DL-Tartrate', 'Paratartaric acid', 'Paratartaric aicd', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-', 'Resolvable tartaric acid', 'NSC62778', 'Tartaric acid D,L', 'Baros', 'CHEBI:15674', 'dl-2,3-dihydroxybutanedioic acid', '(2RS,3RS)-Tartaric acid', 'tartrate', 'E-7050 (2S,3S)-2,3-dihydroxysuccinic acid', 'NSC 148314', 'Tartaric acid, L-(+)-', '2,3-dihydroxy-succinic acid', 'C4H6O6', '1007601-97-9', 'Butanedioic acid, 2,3-dihydroxy-(R*,R*)-(.+/-.)-', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-', 'Tartaric acid (VAN)', 'Kyselina vinna [Czech]', 'NSC155080', 'Tartaric acid [USAN:JAN]', '2,3-Dihydrosuccinic acid', '(.+-.)-Tartaric acid', 'DTXSID5046986', 'd-alpha,beta-Dihydroxysuccinic acid', 'MFCD00071626', 'NSC-148314', 'Kyselina 2,3-dihydroxybutandiova [Czech]', '(+) tartaric acid', '(-) tartaric acid', '1,2-dicarboxylic acid', 'WLN: QVYQYQVQ', '(-) D-Tartaric acid', 'Sal tartar (Salt/Mix)', 'Tartaric acid, (DL)-', 'Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, [S-(R*,R*)]-', 'Malic acid, 3-hydroxy-', '2,3-Dihydroxysuccinicacid', 'Succinic acid,3-dihydroxy', 'SCHEMBL848', 'bmse000167', 'Succinic acid,3-dihydroxy-', '(.+/-.)-Tartaric acid', 'Oprea1_827092', 'TARTARIC ACID, (L)', 'Tartaric acid, (.+-.)-', 'Butanedioic acid,3-dihydroxy-', 'CHEMBL333714', 'Dihydroxysuccinic acid, (DL)-', 'Tartaric acid, (.+/-.)-', 'DTXCID3026986', 'DTXSID501031477', 'HMS3370M15', '(+)-2,3-dihydroxybutanedioic acid', 'BCP14303', 'Tox21_302052', 'MFCD00064206', 'NSC133735', 'NSC148314', 'NSC608773', 's2997', '2,3-Dihydroxysuccinic acid, (DL)-', '3-carboxy-2,3-dihydroxypropanoic acid', 'AKOS000120086', 'AKOS016844048', 'NSC-133735', 'NSC-608773', 'SB44180', 'SB44181', 'SMP2_000051', 'd-.alpha.,.beta.-Dihydroxysuccinic acid', 'NCGC00256063-01', 'NCGC00347131-03', 'AS-10983', 'CAS-133-37-9', 'NCI60_001102', '(+)-2,3-dihydroxy-1,4-butanedioic acid', 'AM20110247', 'CS-0022654', 'FT-0624346', 'FT-0625514', 'FT-0628018', 'FT-0628243', 'FT-0656080', 'FT-0772946', 'FT-0773804', 'NS00078822', 'NS00079339', 'NS00079739', 'T0001', '(+/-)-2,3-dihydroxy-1,4-butanedioic acid', 'EN300-19175', 'A22866', 'Butanedioic acid,3-dihydroxy- [R-(R*,R*)]-', 'A829202', 'Q194322', 'Butanedioic acid,3-dihydroxy-, (R*,R*)-(.+-.)-', 'F2191-0230', 'Z104473036', '1,2-Dihydroxyethane-1,2-dicarboxylic acid;2,3-Dihydrosuccinic acid', '(2S,3S)-(-)-Tartaric acid; D(-)-Threaric acid;D(-)-Dihydroxysuccinic acid', 'Copper, mixt. with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid monopotassium salt', 'Choline (bitartrate)', '87-67-2', 'DL-Tartaric acid', 'Choline (bitartrate)', '87-67-2']	150.016438	-2.1226	negative	mcedrug	pluskal_fda_drugs_5005_C11_id
RHWKPHLQXYSBKR-BMIGLBTASA-N	RHWKPHLQXYSBKR	CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	Dolutegravir	"['Dolutegravir', '1051375-16-6', 'GSK1349572', 'S/GSK1349572', 'Tivicay', 'GSK-1349572', 'GSK 1349572', 'Dolutegravir (GSK1349572)', 'S-349572', ""(4r,12as)-N-(2,4-Difluorobenzyl)-7-Hydroxy-4-Methyl-6,8-Dioxo-3,4,6,8,12,12a-Hexahydro-2h-Pyrido[1',2':4,5]pyrazino[2,1-B][1,3]oxazine-9-Carboxamide"", 'CHEBI:76010', 'UNII-DKO1W9H7M1', 'DKO1W9H7M1', 'Dolutegravir  DTG', 'S-GSK1349572', 'Dolutegravir [USAN]', 'HSDB 8152', ""(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide"", '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide', 'Dolutegravir (USAN)', '1051375-16-6 (free)', 'Tivicay (TN)', ""2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)-"", '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide', ""(4R,12aS)-N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide"", 'Dolutegravir [USAN:INN]', 'dolutegravirum', 'Soltegravir', ""(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide"", '3s3m', '3s3n', '3s3o', '(4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[[?]:[?]]pyrazino[[?]][1,3]oxazine-9-carboxamide', 'DOLUTEGRAVIR [MI]', 'DOLUTEGRAVIR [INN]', 'DOLUTEGRAVIR [VANDF]', 'SCHEMBL82071', 'MLS006011137', 'DOLUTEGRAVIR [WHO-DD]', 'GTPL7365', 'CHEMBL1229211', 'DTXSID90909356', 'J05AX12', 'RHWKPHLQXYSBKR-BMIGLBTASA-N', '(4R,12aS)-N-', 'EX-A1695', 'BDBM50062551', 'MFCD20488027', 's2667', 'AKOS025396657', 'S/GSK-1349572', 'BCP9000620', 'CCG-268876', 'CS-0454', 'DB08930', 'Dolutegravir (0.1 mg/mL in Methanol)', 'NCGC00346629-01', 'NCGC00346629-02', 'NCGC00346629-11', 'AC-28371', 'AS-75277', 'HY-13238', 'SMR004702915', 'NS00099377', 'S/GSK1349572,GSK1349572', 'D10066', 'EN300-7409916', 'A854801', 'Q937224', 'J-501471', 'Z2235801952', '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0(3),?]tetradeca-10,13-diene-13-carboxamide', '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0,3,8]tetradeca-10,13-diene-13-carboxamide', ""(4R,12.ALPHA.S)-N-((2,4-DIFLUOROPHENYL)METHYL)-7-HYDROXY-4-METHYL-6,8-DIOXO-3,4,6,8,12,12.ALPHA.-HEXAHYDRO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-.BETA.)(1,3)OXAZINE-9-CARBOXAMIDE"", ""(4R,12alphaS)-N-((2,4-DIFLUOROPHENYL)METHYL)-7-HYDROXY-4-METHYL-6,8-DIOXO-3,4,6,8,12,12alpha-HEXAHYDRO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-beta)(1,3)OXAZINE-9-CARBOXAMIDE"", '(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-a]pyrido[1,2-d]pyrazine-9-carboxamide', '(4R,12aS)-N-(2,4-Difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamide', ""(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1 ,3]oxazine-9-carboxamide"", '(4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazine-9-carboxamide', '(4R,9aS)-5-hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diaza-anthracene-7-carboxylic acid-2,4 difluorobenzylamide', '(4R,9aS)-5-Hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diazaanthracene-7-carboxylic acid 2,4-difluorobenzylamide', ""2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)"", 'Dolutegravir', 'Dolutegravir', '1051375-16-6']"	419.129277	1.62615	both	mcedrug	pluskal_fda_drugs_5005_C11_id
HMABYWSNWIZPAG-UHFFFAOYSA-N	HMABYWSNWIZPAG	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	RUCAPARIB	['RUCAPARIB', '283173-50-2', 'AG-14447', 'Rucaparib free base', 'UNII-8237F3U7EH', '8237F3U7EH', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino(5,4,3-cd)indol-6-one', '8-FLUORO-2-(4-((METHYLAMINO)METHYL)PHENYL)-4,5-DIHYDRO-1H-AZEPINO[5,4,3-CD]INDOL-6(3H)-ONE', 'CHEBI:134689', 'DTXSID10182563', '283173-50-2 (free base)', '6H-Azepino(5,4,3-cd)indol-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo(4,3,2-ef)(2)benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-', '8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON', '8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one', '8-fluoro-2-(4-methylaminomethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one', 'Rucaparib [INN]', '8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one', 'Kinome_3180', 'Rucaparib [USAN:INN]', 'PF 01367338', 'rucaparibum', 'RPB', 'RUCAPARIB [MI]', 'Rucaparib (USAN/INN)', 'RUCAPARIB [USAN]', 'RUCAPARIB [WHO-DD]', 'Rucaparib(AG-014447)', 'SCHEMBL844585', 'GTPL7736', 'CHEMBL1173055', 'CHEBI:94311', 'DTXCID50105054', 'L01XX55', 'HMABYWSNWIZPAG-UHFFFAOYSA-N', 'BCP07633', 'EX-A2700', 'BDBM50446130', 'HY-10617A', 'MFCD11977252', 'NSC756644', 's4948', 'AKOS015898427', 'AG14447', 'DB12332', 'NSC-756644', 'SB16538', 'NCGC00263173-01', 'NCGC00263173-03', 'NCGC00263173-09', 'NCGC00263173-13', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one', 'AC-24390', 'AS-74779', 'SY047482', 'FT-0696622', 'NS00068175', 'C74459', 'D10079', 'Rucaparib; AG 014699; PF-01367338', 'A856084', 'Q7376558', 'BRD-K88560311-011-01-4', '8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-4,5-dihydroazepino[5,4,3-cd]indol-6(3H)-one', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13]trideca-1,4,6,8(13)-tetraen-9-one', '6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0?,(1)(3)]trideca-1,4,6,8(13)-tetraen-9-one', '8-fluoro-5-(4-((methylamino)methyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one', 'RUCAPARIB', 'Rucaparib', '283173-50-2']	323.14339	2.00673	both	mcedrug	pluskal_fda_drugs_5005_C11_id
ALLWOAVDORUJLA-UHFFFAOYSA-N	ALLWOAVDORUJLA	O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1	O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1	rebamipide	['rebamipide', '90098-04-7', 'Proamipide', 'Mucosta', '111911-87-6', 'OPC-12759', 'Rebamipide hydrate', '139344-42-6', 'Pramipide', 'Rebator', '2-(4-Chlorobenzoylamino)-3-(1,2-dihydro-2-oxo-4-quinolyl)propionic acid', '2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid', 'NSC-758955', 'LR583V32ZR', 'DTXSID8045937', '2-(4-Chlorobenzamido)-3-[2(1H)-quinolinon-4-yl]propionic Acid', '2-(4-chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid', '2-[[(4-chlorophenyl)-oxomethyl]amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid', 'MFCD00866895', 'NCGC00095161-01', 'DTXCID6025937', 'Rebamipidum', 'Rebamipide [INN:JAN]', '2-[(4-chlorobenzoyl)amino]-3-(2-hydroxyquinolin-4-yl)propanoic acid', 'Rebamipidum [INN-Latin]', '4-Quinolinepropanoicacid, a-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo-', '2-[(4-chlorophenyl)formamido]-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid', '4-Quinolinepropanoic acid,a-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo-, (A+/-)-', 'OPC 12759', 'CAS-90098-04-7', 'CCRIS 3585', 'SR-05000001520', 'UNII-LR583V32ZR', 'Mucosta hydrate', 'DisperseRed72', 'Proamipide hydrate', '2-[(4-chlorophenyl)carbonylamino]-3-(2-oxidanylidene-1H-quinolin-4-yl)propanoic acid', 'Mucosta (TN)', 'REBAMIPIDE [MI]', 'OPC 12759 hydrate', 'REBAMIPIDE [INN]', 'REBAMIPIDE [JAN]', 'Spectrum2_000039', 'Spectrum3_001959', 'Rebamipide (JP17/INN)', '(+-)-2-(4-Chlorobenzoylamino)-3-(2(1H)-quinolinon-4-yl)propionic acid', '(+-)-1,2-Dihydro-alpha-((4-chlorobenzoyl)amino)-2-oxo-4-quinolinepropanoic acid', 'REBAMIPIDE [WHO-DD]', 'BSPBio_003559', 'GTPL871', 'MLS006011883', 'SCHEMBL221527', 'SPECTRUM1505310', 'SPBio_000137', 'CHEMBL1697771', 'CHEBI:93814', 'KBio3_002880', 'OPC-759', 'HMS1922B20', 'HMS2090L13', 'HMS3655L11', 'HMS3714A15', 'Pharmakon1600-01505310', 'BCP07230', 'HY-B0360', 'OPC12759', 'Tox21_111460', 'CCG-39619', 'MFCD11114396', 'NSC758955', 's2032', 'AKOS005501649', 'AKOS005721106', 'Tox21_111460_1', '111911-87-6 (anhyd.)', 'AC-6841', 'AC-7588', 'DB11656', 'NSC 758955', '4-Quinolinepropanoic acid, 1,2-dihydro-alpha-((4-chlorobenzoyl)amino)-2-oxo-, (+-)-', 'NCGC00095161-02', 'NCGC00095161-03', 'NCGC00095161-04', 'NCGC00095161-05', 'BC164330', 'SMR003309276', 'SY057250', 'VS-02924', 'SBI-0207054.P001', 'R0085', 'SW199113-2', 'D01121', 'AB01275518-01', 'AB01275518_02', 'AB01275518_03', 'A802443', 'A843443', 'A900081', 'EN300-19651969', 'Q-201660', 'Q7301602', 'SR-05000001520-1', 'SR-05000001520-2', 'SR-05000001520-3', 'BRD-A15909516-001-02-5', 'BRD-A15909516-001-03-3', 'Z2289798874', '2-(4-chlorobenzoylamino)-3-(2-quinolon-4-yl)propionic acid', '2-(4-chlorobenzoylamino)-3-[2(1h)-quinolinon-4-yl] propionic acid', '2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid', '2-(4-Chlorobenzamido)-3-(2-oxo-1,2-dihydro-4-quinolyl)propanoic Acid', '2-(4-chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoicacid', '2-(4-chlorobenzoylamino)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propionic acid', '4-Quinolinepropanoicacid,a-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo-', '(+/-)-.ALPHA.-(P-CHLOROBENZAMIDO)-1,2-DIHYDRO-2-OXO-4-QUINOLINEPROPIONIC ACID', '(+/-)-2-(4-CHLOROBENZOYLAMINO)-3-(2(1H)-QUINOLINON-4-YL)-PROPIONIC ACID', '4-QUINOLINEPROPANOIC ACID, .ALPHA.-((4-CHLOROBENZOYL)AMINO)-1,2-DIHYDRO-2-OXO-', 'alpha-[(4-Chlorobenzoyl)amino]-1,2-dihydro-2-oxo-4-quinolinepropanoic acid hydrate', 'rebamipide', 'Rebamipide', '90098-04-7']	370.072035	2.9692500000000006	both	mcedrug	pluskal_fda_drugs_5005_C11_id
QEVHRUUCFGRFIF-MDEJGZGSSA-N	QEVHRUUCFGRFIF	COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1ccc(OC)cc1[nH]4	COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccc(OC)cc1[nH]4	reserpine	"['reserpine', '50-55-5', 'Serpalan', 'Serpasil', 'Apoplon', 'Serpivite', 'Alserin', 'Hypersil', 'Sandril', 'Deserpine', 'Elserpine', 'Hiserpia', 'Rau-Sed', 'Rausedyl', 'Rauwasedin', 'Reserpin', 'Serpanray', 'Resine', 'Rivasin', 'Serpate', 'Ascoserpina', 'Austrapine', 'Bioserpine', 'Carditivo', 'Carrserp', 'Enipresser', 'Escaspere', 'Eserpine', 'Eskaserp', 'Eskaserpine', 'Helfoserpin', 'Hiposerpil', 'Hypersine', 'Idsoserp', 'Interpina', 'Lemiserp', 'Loweserp', 'Maviserpin', 'Mayserpine', 'Mephaserpin', 'Neoserfin', 'Purserpine', 'Quiescin', 'Raudiford', 'Raudixoid', 'Rauloydin', 'Raumorine', 'Raunervil', 'Raunorine', 'Raupasil', 'Rausedan', 'Rausedil', 'Rauserpine', 'Rauserpol', 'Rausingle', 'Rauwilid', 'Rauwipur', 'Rauwoleaf', 'Resedrex', 'Reserbal', 'Resercaps', 'Resercen', 'Reserfia', 'Reserjen', 'Reserlor', 'Reserpal', 'Reserpamed', 'Reserpanca', 'Reserpene', 'Reserpex', 'Reserpil', 'Reserpina', 'Reserpoid', 'Respital', 'Roxinoid', 'Alkarau', 'Apsical', 'Banasil', 'Benazyl', 'Kitine', 'Neoserp', 'Raucap', 'Raugal', 'Raulen', 'Raupoid', 'Raurine', 'Rausan', 'Rautrin', 'Rauvlid', 'Rawilid', 'Reserp', 'Restran', 'Riserpa', '(-)-Reserpine', 'Key-serpine', 'Crystoserpine', 'Klimanosid', 'Mallopress', 'Reserpidefe', 'Reserpinum', '3P Reserp', 'Carpacil', 'Gilucard', 'Hydropine', 'Hydroserp', 'Rauwita', 'Recipin', 'Resaltex', 'Resedril', 'Serpine', 'Neo-antitensol', 'Rauserpin-Alk', 'Hydromox-R', 'Rese-lar', 'Reser-ar', 'Diurese-R', 'Hydrosine 25', 'Hydroserpalan', 'Temposerpine', 'Eberpine', 'Reserpur', 'Residine', 'Resocalm', 'Rezerpin', 'Sedaraupin', 'Sedaraupina', 'Serfolia', 'Serolfia', 'Serpaloid', 'Serpasol', 'Serpazol', 'Serpentil', 'Serpentina', 'Serpicon', 'Serpiloid', 'Serpogen', 'Triserpin', 'Sandron', 'Sedserp', 'Serfin', 'Serpen', 'Serpena', 'Serpoid', 'Serpone', 'Sertabs', 'Sertens', 'Sertina', 'Unilord', 'Roxel', 'Diupres 250', 'Diupres 500', 'l-Carpserp', 'Vio-Serpine', 'SK-Reserpine', 'Hydroserpine Plus', 'T-Serp', 'Chloroserp-250', 'Chloroserp-500', 'Chloroserpin-250', '3,4,5-Trimethoxybenzoyl methyl reserpate', 'Chloroserpine-500', 'Hydro-Reserpine-25', 'Hydro-Reserpine-50', 'Metatensin', 'Resperin', 'Serpipur', 'Ryser', 'Tempo-Reserpina', 'R-e-s', 'Caswell No. 722A', 'ENT 50146', 'Rcra waste number U200', 'NCI-C50157', 'V-Serp', 'Usaf cb-27', 'CCRIS 550', 'H 520', 'HSDB 213', 'Raunova', 'Residin', 'Serpivate', 'Serpasil premix', 'Reserpina [INN-Spanish]', 'EINECS 200-047-9', 'UNII-8B1QWR724A', 'Cardioserpin', 'Hypertensan', 'NSC-59272', 'Orthoserpina', 'Pressimedin', 'Tensionorme', 'Adelfan', 'Adelphin', 'Alkaserp', 'Ascoserp', 'Banisil', 'Brinderdin', 'Briserine', 'Darebon', 'Ebserpine', 'Elfanex', 'Hexaplin', 'Hydropres', 'Idoserp', 'Modenol', 'Neoslowten', 'Perskleran', 'Raudixin', 'Reserutin', 'Resperine', 'Salupres', 'Seominal', 'Serp-AFD', 'Serpilum', 'Supergan', 'Tensanyl', 'Tensional', 'Terbolan', 'Transerpin', 'Tylandril', 'Abesta', 'Abicol', 'EPA Pesticide Chemical Code 123101', 'NSC 237659', 'NSC-237659', 'BRN 0102014', '8B1QWR724A', 'Hypercal B', 'DTXSID7021237', 'CHEBI:28487', 'Renese R', 'AI3-50146', 'NSC59272', 'Serpine (pharmaceutical)', 'ENT-50146', 'CHEMBL772', 'Methyl reserpate 3,4,5-trimethoxybenzoic acid ester', 'Broserpine', 'Sederaupin', 'Serpaneurona', 'Tefaserpina', 'Tenserpinie', 'Tepserpine', 'Eberspine', 'Reserpka', 'Resiatric', 'Rivased', 'Rolserp', 'Roxynoid', 'Serpazil', 'Serpedin', 'Serpentin', 'Serpyrit', 'Sertensin', 'Serpil', 'Hypertane forte', 'Solfo serpine', 'DTXCID201237', '50-55-5 (free)', 'Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester)', '.gamma.-Serpine', 'Reserpine [USP:INN:BAN:JAN]', 'Butiserpazide-25', 'UNIPRES COMPONENT RESERPINE', 'Marnitension simple', 'DRALSERP COMPONENT RESERPINE', 'NAQUIVAL COMPONENT RESERPINE', 'REGROTON COMPONENT RESERPINE', '4-25-00-01319 (Beilstein Handbook Reference)', 'HYDROPRES COMPONENT RESERPINE', 'RENESE-R COMPONENT RESERPINE', 'HYDRAP-ES COMPONENT RESERPINE', 'CAM-AP-ES COMPONENT RESERPINE', 'METATENSIN COMPONENT RESERPINE', 'SALUTENSIN COMPONENT RESERPINE', 'SER-A-GEN COMPONENT RESERPINE', 'SER-AP-ES COMPONENT RESERPINE', 'Metatensin #2', 'Metatensin #4', 'H.R.-50 COMPONENT RESERPINE', 'HYDROMOX R COMPONENT RESERPINE', 'MFCD00005091', 'RESERPINE COMPONENT OF UNIPRES', '11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', 'component of Naquival', 'component of Regroton', 'DIUTENSEN-R COMPONENT RESERPINE', 'Hydropres 25', 'Hydropres 50', 'RESERPINE COMPONENT OF DRALSERP', 'RESERPINE COMPONENT OF NAQUIVAL', 'RESERPINE COMPONENT OF REGROTON', 'RESERPINE COMPONENT OF RENESE-R', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', 'HYDRO-RESERP COMPONENT RESERPINE', ""methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", 'RESERPINE COMPONENT OF HYDROPRES', 'component of Renese R', 'DEMI-REGROTON COMPONENT RESERPINE', 'RESERPINE COMPONENT OF CAM-AP-ES', 'RESERPINE COMPONENT OF HYDRAP-ES', 'RESERPINE COMPONENT OF METATENSIN', 'RESERPINE COMPONENT OF SALUTENSIN', 'RESERPINE COMPONENT OF SER-A-GEN', 'RESERPINE COMPONENT OF SER-AP-ES', 'component of Metatensin', 'gammaserpine', 'nembuserpin', 'NCGC00091250-04', 'RESERPINE COMPONENT OF H.R.-50', 'RESERPINE COMPONENT OF HYDROMOX R', 'RESERPINE COMPONENT OF DIUTENSEN-R', 'RESERPINE COMPONENT OF HYDRO-RESERP', 'RESERPINE COMPONENT OF DEMI-REGROTON', 'SERPASIL-ESIDRIX COMPONENT RESERPINE', 'neo-serp', 'RESERPINE (IARC)', 'RESERPINE [IARC]', 'component of Butiserpazide', 'Reserpina (INN-Spanish)', 'RESERPINE COMPONENT OF SERPASIL-ESIDRIX', 'SERPASIL-APRESOLINE COMPONENT RESERPINE', 'RESERPINE (MART.)', 'RESERPINE [MART.]', 'Hydroserpine #1', 'RESERPINE (USP-RS)', 'RESERPINE [USP-RS]', 'RESERPINE COMPONENT OF SERPASIL-APRESOLINE', '3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate', 'Yohimban-16-carboxylic acid,11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)-', 'C33H40N2O9', 'HYDROSERPINE PLUS (R-H-H) COMPONENT RESERPINE', 'VIXO', 'Hydro-Fluserpine #1', 'RESERPINE (EP MONOGRAPH)', 'RESERPINE [EP MONOGRAPH]', 'RESERPINE COMPONENT OF HYDROSERPINE PLUS (R-H-H)', 'l -Carpserp', 'RESERPINE (USP MONOGRAPH)', 'Reserpine (USP:INN:BAN:JAN)', 'RESERPINE [USP MONOGRAPH]', '3,5-Trimethoxybenzoyl methyl reserpate', 'Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-bis(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate', 'SMR000059122', 'Apoplon (TN)', 'Methylreserpate 3,4,5-trimethoxybenzoic acid', 'Methyl reserpate 3,5-trimethyloxybenzoic acid', 'Methyl reserpate 3,5-trimethoxybenzoic acid ester', 'Methyl reserpate 3,4,5-trimethoxybenzoate (ester)', 'Methylreserpate 3,4,5-Trimethoxybenzoic acid ester', 'RCRA waste no. U200', 'Trichlortensin', 'Hiposepil', 'Serathide', 'Serpazide', 'Rezide', 'Salazide-Demi', 'Tri-Hydroserpine', 'WLN: T F6 D5 C666 EM ON&&TTTJ HO1 SOVR CO1 DO1 EO1& TO1 UVO1', 'CAS-50-55-5', 'Reserpine,(S)', 'Serpalan (TN)', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', '3-.beta., 18-.beta.-hydroxy-11,17-.alpha.-dimethoxy-,methyl ester, 3,4,5-trimethoxybenzoate (ester)', '3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)', 'Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate', 'METHYL (3beta,16beta,17alpha,18beta,20alpha)-11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)YOHIMBAN-16-CARBOXYLATE', 'Yohimban-16-carboxylic acid,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-', 'Prestwick_147', 'Reserpine, 99%', 'Spectrum_000109', 'RESERPINE [INN]', 'RESERPINE [JAN]', 'RESERPINE [MI]', '79 more names available', 'RESERPINE [HSDB]', 'Prestwick0_000875', 'Prestwick1_000875', 'Prestwick2_000875', 'Prestwick3_000875', 'Spectrum3_000894', 'Spectrum4_000989', 'Spectrum5_001415', 'RESERPINE [VANDF]', 'RESERPINUM [HPUS]', 'methyl o-(3,4,5-trimethoxybenzoyl)reserpate', 'R 0875', 'RESERPINE [WHO-DD]', 'RESERPINE [WHO-IP]', 'SCHEMBL2589', 'Lopac0_000073', 'BSPBio_000949', 'KBioGR_001397', 'KBioSS_000549', 'Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 3,4,5-trimethoxybenzoate (ester)', 'methyl dimethoxy-(3,4,5-trimethoxybenzoyl)oxy-[?]carboxylate', 'MLS002154046', 'MLS006011754', 'DivK1c_000012', 'SPECTRUM1500526', 'SPBio_002870', 'Reserpine (JP17/USP/INN)', 'AMY591', 'BPBio1_001045', 'GTPL4823', 'MEGxp0_001904', 'RESERPINE [ORANGE BOOK]', 'Yohimban-16-carboxylic acid derivative of benz(g)indolo(2,3-a)quinolizine', 'ACon1_000086', 'HMS500A14', 'KBio1_000012', 'KBio2_000549', 'KBio2_003117', 'KBio2_005685', 'KBio3_001808', 'C02AA02', 'NINDS_000012', 'QEVHRUUCFGRFIF-MDEJGZGSSA-N', 'RESERPINUM [WHO-IP LATIN]', 'HMS1570P11', 'HMS1920P04', 'HMS2092G05', 'HMS2097P11', 'HMS2234E24', 'HMS3260O07', 'HMS3413D20', 'HMS3677D20', 'HMS3714P11', 'HMS3884I21', 'Pharmakon1600-01500526', 'HY-N0480', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'Reserpine, Vetec(TM) reagent grade', 'RKL10049', 'Tox21_111107', 'Tox21_202395', 'Tox21_300537', 'Tox21_500073', 'BDBM50017712', 'HB1895', 'NSC237659', 'NSC757309', 'AKOS000277559', 'Tox21_111107_1', 'CCG-204168', 'CS-1913', 'DB00206', 'KS-5106', 'LP00073', 'NSC-757309', 'SDCCGSBI-0050061.P005', 'IDI1_000012', 'NCGC00091250-01', 'NCGC00091250-02', 'NCGC00091250-03', 'NCGC00091250-05', 'NCGC00091250-06', 'NCGC00091250-07', 'NCGC00091250-08', 'NCGC00091250-09', 'NCGC00091250-10', 'NCGC00091250-12', 'NCGC00091250-14', 'NCGC00091250-25', 'NCGC00254489-01', 'NCGC00259944-01', 'NCGC00260758-01', ""(1S,2R,3R,4aS,13bR,14aS)-methyl 2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)', 'AC-13142', 'AC-34405', 'BR164333', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'methyl 11,17alpha-dimethoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimbane-16beta-carboxylate', 'NCI60_004446', 'SBI-0050061.P004', 'EU-0100073', 'NS00000355', 'Reserpine, crystallized, >=99.0% (HPLC)', 'SW196458-3', 'UNM000011053801', 'EN300-84477', 'C06539', 'D00197', 'AB01562943_01', 'A913268', 'Q407841', 'Q-100566', 'BRD-K95921201-001-07-0', 'Methyl reserpate; 3,4,5-Trimethoxybenzoic acid ester', 'Reserpine, certified reference material, TraceCERT(R)', 'Z1251172867', 'Reserpine, European Pharmacopoeia (EP) Reference Standard', 'Reserpine Standard for LC-MS, analytical standard, for LC-MS', 'Reserpine, United States Pharmacopeia (USP) Reference Standard', 'Reserpine, Pharmaceutical Secondary Standard; Certified Reference Material', 'HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE COMPONENT RESERPINE', 'RESERPINE COMPONENT OF HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE', ""(1S,2R,3R,4aS,13bR,14aS)-methyl2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '(3?,16?,17?,18?,20?)-11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18- [(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxyl ic acid methyl ester', '3BETA,20ALPHA-YOHIMBAN-16BETA-CARBOXYLIC ACID, 18BETA-HYDROXY-11,17ALPHA-DIMETHOXY-, METHYL ESTER, 3,4,5-TRIMETHOXYBENZOATE', '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-methyl ester 3,4,5-trimethoxybenzoate (ester)', 'Methyl  (3R,16S,17R,18R,20S)-11,17-dimethoxy-18-(3,4,5-trimethoxybenzoyloxy)yohimban-16-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'METHYL (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)YOHIMBAN-16-CARBOXYLATE', 'methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate', 'METHYL 18.BETA.-HYDROXY-11,17.ALPHA.-DIMETHOXY-3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE 3,4,5-TRIMETHOXYBENZOATE (ESTER).', 'METHYL 18beta-HYDROXY-11,17alpha-DIMETHOXY-3beta,20alpha-YOHIMBAN-16beta-CARBOXYLATE 3,4,5-TRIMETHOXYBENZOATE (ESTER).', 'methyl(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(3,4,5-trimethoxybenzoyl)oxy-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-', 'YOHIMBAN-16-CARBOXYLIC ACID,11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, (3BETA,16BETA,17ALPHA,18BETA,20ALPHA)-', 'reserpine', 'Reserpine', '50-55-5']"	608.273381	1.7289100000000033	both	mcedrug	pluskal_fda_drugs_5005_C11_id
FLOSMHQXBMRNHR-UHFFFAOYSA-N	FLOSMHQXBMRNHR	CC(=O)N=c1sc(S(N)(=O)=O)nn1C	CC(=O)N=c1sc(S(N)(=O)=O)nn1C	methazolamide	['methazolamide', '554-57-4', 'Methenamide', 'Neptazaneat', 'Neptazane', 'Naptazane', 'N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide', 'CHEBI:6822', 'L584601', 'Methazolamide, (Z)-', 'NSC-758426', 'Acetamide, N-(5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene)-', 'Acetamide, N-[5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]-', 'N-[(2E)-3-Methyl-5-sulfamoyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene]acetamide', 'MLS000028532', 'CHEMBL288100', 'DA43GW06P1', 'VVP808', 'W733B0S9SD', 'DTXSID1023281', 'VVP-808', 'N-(3-Methyl-5-Sulfamoyl-1,3,4-Thiadiazol-2(3h)-Ylidene)acetamide', 'NCGC00016508-01', 'Metazolamide', 'CAS-554-57-4', 'SMR000058287', 'N-(3-methyl-5-sulfamoyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)acetamide', 'L-584601', 'Metazolamide [DCIT]', 'Metazolamida', 'Methazolamidum', '(NE)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide', 'Acetamide, N-(5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene)-, (N(Z))-', 'Metazolamida [INN-Spanish]', 'Methazolamidum [INN-Latin]', '1164547-86-7', 'HSDB 3269', 'SR-05000001844', 'EINECS 209-066-7', 'BRN 0232387', 'UNII-W733B0S9SD', '2-Acetylimino-3-methyl-.delta.(4)-1,3,4-thiadiazoline-5-sulfonamide', '5-Acetylimino-4-methyl-.delta.(2)-1,3,4-thiadiazoline-2-sulfonamide', 'N-(4-Methyl-2-sulfamoyl-.delta.2-1,3,4-thiadiazolin-5-ylidene)acetamide', 'N-(5-(Aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide #', 'Acetamide, N-(4-methyl-2-sulfamoyl-.delta.2-1,3,4-thiadiazolin-5-ylidene)-', '(Z)-methazolamide', 'Neptazane (TN)', 'Methazolamide,(S)', 'Methazolamide [USP:INN:BAN:JAN]', 'Methazolamide, MZA', 'Prestwick_1007', 'Methazolamide (MZA)', 'CL 8490', 'NoName_433', 'Spectrum_001615', 'Opera_ID_717', 'CHEMBL19', 'MZA3', 'Prestwick0_000802', 'Prestwick1_000802', 'Prestwick2_000802', 'Prestwick3_000802', 'Spectrum2_001543', 'Spectrum3_001914', 'Spectrum4_000190', 'Spectrum5_001006', '2-Acetylimino-3-methyl-delta(sup 4)-1,3,4-thiadiazoline-5-sulfonamide', '5-Acetylimino-4-methyl-delta(sup 2)-1,3,4-thiadiazoline-2-sulfonamide', 'METHAZOLAMIDE [MI]', 'METHAZOLAMIDE [INN]', 'METHAZOLAMIDE [JAN]', 'N-(4-Methyl-2-sulfamoyl-delta(sup 2)-1,3,4-thiadiazolin-5-ylidene)acetamide', 'cid_4100', 'METHAZOLAMIDE [HSDB]', 'UNII-DA43GW06P1', 'Oprea1_161738', 'SCHEMBL24686', 'SCHEMBL24687', 'BSPBio_000663', 'BSPBio_003508', 'KBioGR_000739', 'KBioSS_002095', 'METHAZOLAMIDE [VANDF]', '4-27-00-08221 (Beilstein Handbook Reference)', 'MLS001146905', 'DivK1c_000582', 'METHAZOLAMIDE [MART.]', 'SPECTRUM1503252', 'SPBio_001386', 'SPBio_002584', 'METHAZOLAMIDE [USP-RS]', 'METHAZOLAMIDE [WHO-DD]', 'BPBio1_000731', 'DTXCID503281', 'GTPL6828', 'Methazolamide (JAN/USP/INN)', 'US10172837, Methazolamide', 'CHEMBL1335656', 'SCHEMBL13825893', 'BDBM10881', 'CHEBI:94513', 'HMS501N04', 'KBio1_000582', 'KBio2_002095', 'KBio2_004663', 'KBio2_007231', 'KBio3_003013', 'DTXSID50901331', 'FLOSMHQXBMRNHR-DAXSKMNVSA-N', 'FLOSMHQXBMRNHR-QPJJXVBHSA-N', 'FLOSMHQXBMRNHR-UHFFFAOYSA-N', 'Methazolamide, >=98% (HPLC)', 'NINDS_000582', 'BDBM315269', 'HMS1570B05', 'HMS1922M19', 'HMS2093A05', 'HMS2097B05', 'HMS2234L03', 'HMS3259H05', 'HMS3372G12', 'HMS3652E21', 'HMS3714B05', 'HMS3747O09', 'Pharmakon1600-01503252', 'METHAZOLAMIDE [ORANGE BOOK]', 'HY-B0553', 'Tox21_110464', 'BDBM50013792', 'CCG-39321', 'METHAZOLAMIDE [USP MONOGRAPH]', 'MFCD00083416', 'NSC758426', 'AKOS015897587', 'AKOS024464790', 'AKOS026749792', 'CCG-266836', 'DB00703', 'KS-5328', 'NC00618', 'NSC 758426', 'SB17307', 'Acetamide, N-(4-methyl-2-sulfamoyl-delta(sup 2)-1,3,4-thiadiazolin-5-ylidene)-', 'IDI1_000582', 'N-[(2E)-5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]acetamide', 'NCGC00016508-03', 'NCGC00016508-04', 'NCGC00016508-18', 'NCGC00018188-01', 'NCGC00018188-02', 'NCGC00018188-03', 'NCGC00018188-04', 'NCGC00018188-05', 'NCGC00018188-06', 'NCGC00018188-07', 'NCGC00022950-03', 'NCGC00022950-04', 'NCGC00178022-01', 'NCGC00178022-02', 'AC-32472', 'AS-13272', 'SBI-0051804.P002', 'AB00490015', 'NS00007349', 'S4039', 'SW197085-3', 'EN300-51717', 'C07764', 'D00655', 'D81966', 'AB00052336_04', 'EN300-7412532', 'A830656', 'Methazolamide, VETRANAL(TM), analytical standard', 'Q1149099', 'SR-05000001844-1', 'SR-05000001844-2', 'SR-05000001844-3', 'BRD-K13356952-001-15-2', 'BRD-K71053238-001-03-6', 'BRD-K71053238-001-04-4', 'Q27276292', 'Z728800602', '(E)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene', 'N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)ethanamide', 'Methazolamide, United States Pharmacopeia (USP) Reference Standard', '(E)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide', 'N-[5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]acetamide;', '[N(E)]-N-[5-(Aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]acetamide', 'Acetamide, N-[5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]-, [N(E)]-', 'N-(4-METHYL-2-SULFAMOYL-.DELTA.(SUP 2)-1,3,4-THIADIAZOLIN-5-YLIDENE)ACETAMIDE', 'N-[(2Z)-3-methyl-5-sulfamoyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene]acetamide', '2101958-72-7', 'methazolamide', 'Methazolamide', '554-57-4']	236.003782	-0.63192	both	mcedrug	pluskal_fda_drugs_5005_C11_id
IAVUPMFITXYVAF-XPUUQOCRSA-N	IAVUPMFITXYVAF	CCNC1CC(C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2	CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2	dorzolamide	['dorzolamide', '120279-96-1', '4S,6S-Dorzolamide', '(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide', 'Dorzolamide, trans-(-)-', 'UNII-9JDX055TW1', 'Dorzolamide (INN)', '9JDX055TW1', 'CHEBI:4702', '(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE', 'Trusopt (TN)', 'DTXSID7022960', 'DORZOLAMIDE [INN]', '(4S,6S)-4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide', '(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide', '(4S,6S)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE 7,7-DIOXIDE', '4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide', '4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda6-thieno[2,3-b]thiopyran-2-sulfonic acid amide', '4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)-', '4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S-trans)-', 'Dorzolamide (DZA)', 'Dorzolamide [INN:BAN]', 'Dorzolamid', 'Dorzolamida', 'Dorzolamidum', '(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide', 'SR-05000001449', '1cil', '(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide', '(4S,6S)-4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno(2,3-b)thiopyran-2-sulfonic acid amide', '(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide', '4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno(2,3-b)thiopyran-2-sulfonic acid amide', '4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda6-thieno(2,3-b)thiopyran-2-sulfonic acid amide', '4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)-', 'DORZOLAMIDE [MI]', 'Prestwick0_001116', 'Prestwick1_001116', 'Prestwick2_001116', 'Prestwick3_001116', 'DORZOLAMIDE [VANDF]', 'UNII 9JDX055TW1', 'SCHEMBL24061', 'BSPBio_001252', 'DORZOLAMIDE [WHO-DD]', 'MLS006011430', 'BIDD:GT0306', 'SPBio_003116', 'BPBio1_001377', 'CHEMBL218490', 'DTXCID802960', 'GTPL6810', 'BDBM10884', 'Dorzolamide, >=98% (HPLC)', 'S01EC03', 'IAVUPMFITXYVAF-XPUUQOCRSA-N', 'HMS2089O06', 'HY-B0109', 'AKOS005576255', 'CS-1859', 'DB00869', 'NCGC00179244-04', '139066-77-6', '4H-Thieno[2,3-b]thiopyran-2-sulfonamide,4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)-', 'AS-14731', 'SMR004703245', 'AB00514687', 'NS00001504', 'C06969', 'D07871', 'AB00514687-06', 'AB00514687-07', 'AB00514687_08', 'A804484', 'EN300-19766577', 'Q415401', 'J-520426', 'Q-201042', 'SR-05000001449-1', 'BRD-K48617017-003-03-1', '4-ethylamino-5,6-dihydro-6-methyl-7,7-dioxide-4H-thieno(2,3-b)thiopyran-2-sulfonamide', '4-ethylamino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide', '5,6-dihydro-4-ethylamino-6-methyl-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide', '(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide', '(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b]thiopyran-6-sulfonamide', '(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide', '(4S,6S)-4-(ethylamino)-5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide-7,7-dioxide', 'DORZOLAMIDE HYDROCHLORIDE', '130693-82-2', 'Dorzolamide HCl', 'Trusopt', 'Dorzolomide hydrochloride', 'Cosopt', 'Dorzolamide (hydrochloride)', 'MK-507', 'UNII-QZO5366EW7', 'Dorzolamide (as hydrochloride)', 'QZO5366EW7', '(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride', 'DTXSID1045530', 'MK 0507', 'MK-0507', 'CHEBI:4703', 'DTXCID9025530', 'Dorzolamide hydrochloride [USAN:USP]', 'DORZOLAMIDE HYDROCHLORIDE, TRANS-(-)-', 'COSOPT COMPONENT DORZOLAMIDE HYDROCHLORIDE', '(4S,6S)-4-(Ethylamino)-5,6-dihydro-6-methyl-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide, monohydrochloride', '4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, monohydrochloride, (4S-trans)-', 'DORZOLAMIDE HYDROCHLORIDE COMPONENT OF COSOPT', 'Dorzolamide hydrochloride (USAN:USP)', 'DORZOLAMIDE HYDROCHLORIDE (MART.)', 'DORZOLAMIDE HYDROCHLORIDE [MART.]', '4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 5,6-dihydro-4-(ethylamino)-6-methyl-, 7,7-dioxide, monohydrochloride, (4S,6S)-', 'DORZOLAMIDE HYDROCHLORIDE (USP-RS)', 'DORZOLAMIDE HYDROCHLORIDE [USP-RS]', 'DORZOLAMIDE HYDROCHLORIDE (USP IMPURITY)', 'DORZOLAMIDE HYDROCHLORIDE [USP IMPURITY]', 'DORZOLAMIDE HYDROCHLORIDE (USP MONOGRAPH)', 'DORZOLAMIDE HYDROCHLORIDE [USP MONOGRAPH]', 'Dorzolomide HCl', 'Dorzolamide PF', 'Dorzolamide HCI', 'Dorzolamide hydrochloride [USAN]', '(4S,6S)-4-(Ethylamino)-5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide, monohydrochloride', '(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide hydrochloride', 'L 671152', 'L671152;MK507', 'L-671,152', 'L671152 hydrochloride;MK507 hydrochloride', 'MK507 hydrochloride', '(4S,6S)-4-(ethylamino)-5,6-dihydro-6-methyl-4HH-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide monohydrochloride', '(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide hydrochloride', '(SS,6S)-N-ethyl-6-methyl-2-sulfamoyl-5,6-dihydro-4H-thieno(2,3-b)thiopyran-4-aminium 7,7-dioxide chloride', 'L671152 hydrochloride', 'NCGC00016977-01', 'CAS-130693-82-2', 'SCHEMBL41152', 'MLS002154162', 'CHEMBL1201162', 'Dorzolamide hydrochloride- Bio-X', 'HY-B0109A', 'OSRUSFPMRGDLAG-QMGYSKNISA-N', 'HMS1571O14', 'rac-trans Dorzolamide hydrochloride', '120279-36-9', 'Dorzolamide Hydrochloride Ophthalmic', 'EX-A3987', 'Tox21_110720', 'MFCD00884659', 's1375', 'DORZOLAMIDE HYDROCHLORIDE [MI]', 'AKOS005146235', 'AKOS015895951', 'Dorzolamide hydrochloride (JP17/USP)', 'Tox21_110720_1', 'AC-5244', 'CCG-221116', 'CS-1858', 'DORZOLAMIDE HYDROCHLORIDE [JAN]', 'KS-1348', 'DORZOLAMIDE HYDROCHLORIDE [VANDF]', 'NCGC00179244-03', 'BD164381', 'DORZOLAMIDE HYDROCHLORIDE [WHO-DD]', 'SMR001233461', 'MK-507 (L-671152) HCl', 'D4189', 'C72221', 'D00653', 'DORZOLAMIDE HYDROCHLORIDE [ORANGE BOOK]', 'EN300-19768601', 'L-671152', 'SR-05000001449-3', 'Q27106441', 'Z2756516872', 'Dorzolamide hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Dorzolamide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Dorzolamide hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide hydrochloride', '(4S,6S)-4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide 4H-Thieno[2,3-b]thiopyran-2-sulfonamide hydrochloride', '(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride', '(4S,6S)-4-Ethylamino-6-methyl-5,6-dihydro-4H-thieno(2,3-b)thiopyran-2-sulfonamide  7,7-dioxide  monohydrochloride', 'dorzolamide', 'Dorzolamide (hydrochloride)', '130693-82-2']	324.02722	0.3412700000000001	both	mcedrug	pluskal_fda_drugs_5005_C12_id
PYMYPHUHKUWMLA-VPENINKCSA-N	PYMYPHUHKUWMLA	O=CC(O)C(O)C(O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)CO	DL-Xylose	['DL-Xylose', '58-86-6', 'aldehydo-D-xylose', '(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal', '25990-60-7', '(D)-XYLOSE', '(+)-Xylose', 'D-xylo-pentose', 'Xylose (VAN)', '41247-05-6', 'Xylose, D-', 'A1TA934AKO', 'CHEBI:15936', '(+-)-Xylose', 'MFCD00151475', 'D-(+)-Xylose;(+)-Xylose;Wood sugar', '()-Xylos', 'D-Xylose,(S)', 'XYLOSE [VANDF]', 'XYLOSE [HSDB]', 'XYLOSE [INCI]', 'XYLOSE [WHO-DD]', 'XYLOSE [MI]', 'DL-Xylose, >=99%', 'SCHEMBL15776', 'XYLOSE [ORANGE BOOK]', 'GTPL4724', 'CHEMBL1236821', 'Pharmakon1600-01300048', 'HY-N0537', '( inverted exclamation markA)-Xylos', '( inverted exclamation markA)-Xylose', 'MFCD00198055', 'NSC760130', 's2124', 'AKOS015893065', 'AM83959', 'CCG-231055', 'CS-4824', 'D-Xylose 1000 microg/mL in Methanol', 'DB09419', 'DS-7921', 'NSC-760130', '(2R,3S,4R)-2,3,4,5-tetrahydroxypentana', 'NS00071570', 'SW220286-1', 'X0019', 'X0020', '(2R,4R,5R)-tetrahydropyran-2,3,4,5-tetrol', 'C74347', 'EN300-107152', 'X-7910', 'X-7950', 'AB00375890_02', 'A832048', 'SR-05000002382', 'D-xylose (open structure, complete stereochemistry)', 'J-520430', 'SR-05000002382-1', 'W-202083', 'Q27077130', 'Z1255438834', '141492-19-5', '25702-75-4', 'DL-Xylose', 'DL-Xylose', '25990-60-7']	150.052823	-2.7397000000000005	negative	mcedrug	pluskal_fda_drugs_5005_C12_id
TZRHLKRLEZJVIJ-UHFFFAOYSA-N	TZRHLKRLEZJVIJ	CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1	CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1	Parecoxib	['Parecoxib', '198470-84-7', 'SC-69124', 'Xapit', 'SC 69124', 'Valus-P', 'Vorth-P', 'Rayzon', 'CHEBI:73038', 'N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide', 'N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide', '9TUW81Y3CE', 'N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide', 'Propanamide, N-((4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)-', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-', 'Parocoxib', 'N-((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)propionamide', 'N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamide', 'parecoxibum', 'Parecoxib [USAN:INN:BAN]', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-; N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide; Parecoxib; SC 69124; Valus-P; Vorth-P', 'PARECOXIB [INN]', 'PARECOXIB [MI]', 'Parecoxib (USAN/INN)', 'PARECOXIB [USAN]', 'UNII-9TUW81Y3CE', 'PARECOXIB [WHO-DD]', 'SCHEMBL9529', 'PARECOXIB [EMA EPAR]', 'GTPL2895', 'CHEMBL1206690', 'DTXSID1044229', 'TZRHLKRLEZJVIJ-UHFFFAOYSA-N', 'HMS3741C09', 'HMS3885L14', 'AMY42103', 'BCP07254', 'EX-A1993', 'BDBM50506744', 'MFCD25976408', 's4656', 'AKOS025401810', 'CCG-268299', 'CS-1959', 'DB08439', 'SC69124', 'NCGC00181773-03', 'NCGC00181773-05', 'NCGC00378576-02', 'Parecoxib 100 microg/mL in Acetonitrile', 'AC-25842', 'AS-72353', 'HY-17474', 'FT-0697932', 'NS00004159', 'Parecoxib, VETRANAL(TM), analytical standard', 'D03716', 'A854884', 'EN300-20600171', 'Q347941', 'J-523329', 'BRD-K13800121-236-01-7', 'Z2588040125', 'N-[4-(5-Methyl-3-phenyl-oxazol-4-yl)phenyl]sulfonylpropanamde', 'N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide', 'N-[[4-(5-methyl-3-phenyl-4-isoxazolyl) phenyl] sulfonyl] propanamide', 'N-?[[4-?(5-?Methyl-?3-?phenyl-?4-?isoxazolyl)?phenyl]?sulfonyl]?propanamide', 'PXB', 'Parecoxib sodium', '198470-85-8', 'Dynastat', 'Parecoxib (Sodium)', 'Parecoxib sodium salt', 'PARECOXIB Na', 'SC 69124A', 'SC-69124A', 'Parecoxib sodium [USAN]', 'sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide', '197502-82-2', 'DTXSID6048670', 'EB87433V6F', 'Parecoxib sodium (USAN)', 'N-((p-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propanamide, sodium salt', 'NCGC00181773-01', 'UNII-EB87433V6F', 'Dynastat (TN)', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt (1:1)', 'N-[4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)PHENYLSULFONYL]PROPIONAMIDE, SODIUM SALT', 'MLS001424308', 'SCHEMBL117192', 'CHEMBL296913', 'DTXCID9028596', 'PARECOXIB SODIUM [MART.]', 'HQPVVKXJNZEAFW-UHFFFAOYSA-M', 'PARECOXIB SODIUM [WHO-DD]', 'HMS2052F09', 'HMS3394F09', 'HMS3886M04', 'PARECOXIB SODIUM SALT [MI]', 'BCP06888', 'Tox21_113040', 'HY-17474A', 'MFCD04972608', 's5418', 'YM-978', 'AKOS015951182', 'sodium (4-(5-methyl-3-phenylisoxazol-4-yl)phenylsulfonyl)(propionyl)amide', 'AM84679', 'CCG-101177', 'CCG-268554', 'CS-1960', 'N-((4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propanamide, sodium salt', 'sodium;[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl-propanoylazanide', 'AC-25455', 'BP164231', 'SMR000469594', 'CAS-198470-85-8', 'D03717', 'A854885', 'J-523328', 'Q27277097', 'Acetamide, 2,2,2-trichloro-N-[3-(trifluoromethyl)phenyl]-', 'sodium((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide', 'N-((4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)PHENYL)SULFONYL)PROPANAMIDE SODIUM', 'Propanamide, N-((4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)-,  sodium salt', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt (1:1); Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt (9CI); Dynastat; Parecoxib sodium; Rayzon; SC 69124A', 'Parecoxib', 'Parecoxib (Sodium)', '198470-85-8']	370.098728	2.609160000000001	negative	mcedrug	pluskal_fda_drugs_5005_C12_id
VSWBSWWIRNCQIJ-HUUCEWRRSA-N	VSWBSWWIRNCQIJ	CN1CC2c3ccccc3Oc3c(cc(Cl)cc3)C2C1	CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1	Asenapine	['Asenapine', '65576-45-6', '(S,S)-asenapine', 'UNII-JKZ19V908O', 'JKZ19V908O', 'CHEBI:71257', 'HSDB 8061', 'EINECS 265-829-4', '135883-07-7', 'Org5222', 'CHEMBL504548', 'Secuado (transdermal asenapine)', 'Asenapine (INN)', 'ASENAPINE [INN]', 'trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-', 'Asenapine [INN:BAN]', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),7,9,11,14,16-hexaene', '(3ARS,12BRS)-5-CHLORO-2-METHYL-2,3,3A,12B-TETRAHYDRO-1H-DIBENZO(2,3:6,7)OXEPINO(4,5-C)PYRROLE', '(3aS,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole', 'DTXCID3028974', 'asenapina', 'asenapinum', 'Secuado', '(+-)-asenapine', 'Secuado (TN)', 'ASENAPINE [MI]', 'ASENAPINE [VANDF]', 'GTPL22', 'ASENAPINE [WHO-DD]', 'SCHEMBL678411', 'AMY195', 'ASENAPINE [ORANGE BOOK]', 'CHEBI:71253', 'N05AH05', 'VSWBSWWIRNCQIJ-HUUCEWRRSA-N', 'BCPP000385', 'BDBM50549038', 'PDSP1_001600', 'PDSP2_001584', 'AKOS015918056', 'BCP9000326', 'CS-0009346', 'NS00035896', 'NS00068086', '65576-45-6 pound not85650-56-2', 'D11769', 'AB01274757-01', 'AB01274757_02', 'EN300-22049456', 'Q27074536', '(3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2, 3:6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenzo[2,3;6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]-pyrrole', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0?,?.0?,??]octadeca-1(18),7,9,11,14,16-hexaene', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-', 'rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole', 'Asenapine maleate', '85650-56-2', 'Saphris', 'Asenapine (maleate)', 'Org 5222', 'Org-5222', 'Sycrest', 'Asenapine maleate [USAN]', 'UNII-CU9463U2E2', 'Asenapine (as maleate)', 'CU9463U2E2', 'EINECS 288-064-8', '135883-08-8', '(Z)-but-2-enedioic acid;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-, (2Z)-2-butenedioate (1:1)', '1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-, (Z)-2-butenedioate (1:1)', 'trans-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole maleate', 'ASENAPINE MALEATE (MART.)', 'ASENAPINE MALEATE [MART.]', '(S,S)-Asenapine Maleate', '(3aRS,12bRS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole (2Z)-2-butenedioate (1:1)', 'trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole maleate', '(3aRS,12bRS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole (2Z)-2-butenedioate (1:1)', '1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-, (2Z)-2-butenedioate (1:1); 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-, (Z)-2-butenedioate (1:1); Asenapine maleate; Org 5222', 'Saphris (TN)', 'Org 5222 maleate', 'SCHEMBL175228', 'ASENAPINE MALEATE [MI]', 'Asenapine maleate (JAN/USAN)', 'ASENAPINE MALEATE [JAN]', 'CHEBI:71245', 'CHEBI:71248', 'GMDCDXMAFMEDAG-CHHFXETESA-N', 'DTXSID301017360', 'HMS3884E09', 'ASENAPINE MALEATE [WHO-DD]', 'ASENAPINE MALEATE [EMA EPAR]', 'Asenapine maleate, >=98% (HPLC)', 'MFCD00900588', 's1283', 'AKOS015951084', 'ASENAPINE MALEATE [ORANGE BOOK]', 'CCG-268667', 'CS-0859', 'MK-8274', 'SCH-900274', '5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3-6,7)oxepino(4,5-c)pyrrole', 'AC-24116', 'HY-11100', 'NS00092977', 'SW219879-1', 'D02995', 'EN300-6743234', 'Q27139467', '65576-45-6, 135883-08-8 (Maleic acid)', 'Asenapine Maleate 1.0 mg/ml in Methanol (as free base)', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),7,9,11,14,16-hexaene; (2Z)-but-2-enedioic acid', '(3aRS,12bRS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrol-2-ium (2Z)-3-prop-2-enoate', '(3aRS,12bRS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole  monomaleate', '(3aRS,12bRS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole (2Z)-2-butenedioate', '(3aRS,12bRS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole (2Z)-but-2-enedioate', '(3aS,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole maleate', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-,(3aR,12bR)-rel-, (2Z)-2-butenedioate  (1:1)', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-,(3aR,12bR)-rel-, (2Z)-2-butenedioate (1:1)', 'rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrol-2-ium (2Z)-3-prop-2-enoate', 'rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole (2Z)-but-2-enedioate', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenzo[2,3;6,7]-oxepino[4,5-c]pyrrole maleate', 'trans-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrolemaleate', 'Asenapine', 'Asenapine (maleate)', '85650-56-2']	285.092042	3.224260000000002	positive	mcedrug	pluskal_fda_drugs_5005_C12_id
RZESKRXOCXWCFX-UHFFFAOYSA-N	RZESKRXOCXWCFX	CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	DTPA-BMA	['DTPA-BMA', '119895-95-3', 'Caldiamide', '2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid', '2,5,8,11-Tetraazatridecan-13-oic acid, 5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-', 'Caldiamide parent', 'CHEMBL106971', 'SCHEMBL1114868', 'DTXSID40275659', 'RZESKRXOCXWCFX-UHFFFAOYSA-N', 'NS00002150', 'F81354', 'n,n-bis[2-[(carboxymethyl)[(methylcarbamoyl)methyl]amino]ethyl]-glycine', '5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oic acid', 'Omniscan', 'Gadodiamide (hydrate)', 'Gadodiamide hydrate', 'gadodiamide', 'Gadodiamida', 'Gadodiamidum', '122795-43-1', 'CHEBI:31642', 'HY-B0266', '[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium--water (1/1)', 'gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate--water (1/1)', 'gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate hydrate', 'DTPA-BMA', 'Gadodiamide (hydrate)', '122795-43-1']	419.201613	-3.361799999999993	missing	mcedrug	pluskal_fda_drugs_5005_C12_id
OBDOVFRMEYHSQB-UHFFFAOYSA-N	OBDOVFRMEYHSQB	C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1	C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1	ALMITRINE	"['ALMITRINE', '27469-53-0', 'Almitrina', 'Almitrinum', 'Almitrine (INN)', '2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine', 'Almitrin', '6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine', 'CHEBI:53778', '9A1222NBG4', ""1,3,5-Triazine-2,4-diamine, 6-(4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-"", 'ALMITRINE [INN]', 'Almitrine [INN:BAN]', 'Almitrinum [INN-Latin]', 'Almitrina [INN-Spanish]', 'EINECS 248-475-5', 'S 2620', 'UNII-9A1222NBG4', ""6-(4-(Bis(4-fluorphenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazin-2,4-diamin"", 'ALMITRINE [MI]', 'ALMITRINE [WHO-DD]', 'SCHEMBL769301', 'CHEMBL1183717', 'DTXSID4057899', 'BCP13338', 'DB01430', ""N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine"", 'O-ACETYL-L-HOMOSERINEHYDROCHLORIDE', 'AS-13179', 'FT-0716196', 'NS00001356', 'D07126', 'EN300-24730401', 'Q-200611', 'Q4733858', 'N2,N4-diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine', ""6-(4-(BIS(4-FLUOROPHENYL)METHYL)1-PIPERAZINYL)-N,N'-DI-2-PROPENYL-1,3,5-TRIAZINE-2,4-DIAMINE"", '6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N, 4-N-bis(prop-2-enyl)-1, 3, 5-triazine-2, 4-diamine', '6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-2-N,4-N-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine', '6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-N2,N4-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine', 'Almitrine mesylate', '29608-49-9', 'ALMITRINE', 'Almitrine mesylate', '29608-49-9']"	477.24525	3.005950000000001	positive	mcedrug	pluskal_fda_drugs_5005_C12_id
MOYKHGMNXAOIAT-JGWLITMVSA-N	MOYKHGMNXAOIAT	O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12	O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	ISOSORBIDE DINITRATE	"['ISOSORBIDE DINITRATE', '87-33-2', 'Sorbidnitrate', 'Isordil', 'Sorbide nitrate', 'Dinitrosorbide', 'Nitrosorbide', 'Sorbitrate', 'Dilatrate-SR', 'Carvasin', 'Sorbidilat', 'Vascardin', 'Flindix', 'Isoket', 'Isorbid', 'ISDN', 'Claodical', 'Corosorbide', 'Nitrosorbid', 'Nitrosorbon', 'Sorbangil', 'Vasodilat', 'Vasorbate', 'Carvanil', 'Cedocard', 'Cornilat', 'Coronex', 'Difutrat', 'Harrical', 'Isotrate', 'Korodil', 'Lomilan', 'Myorexon', 'Resoidan', 'Rigedal', 'Sorbislo', 'Sorbonit', 'Sorquad', 'Tinidil', 'Cardis', 'Emoper', 'Maycor', 'Nosim', 'Xanyl', 'Sorbide, dinitrate', 'Isordil Tembids', 'Rifloc Retard', 'D-Isosorbide dinitrate', 'Dilatrate', 'Iso-Bid', 'Dinitroisosorbide', 'Cardio 10', 'Astridine', 'Isochron', 'Dianhydrosorbitol 2,5-dinitrate', 'Isosorbide 2,5-dinitrate', 'Dignionitrat', 'Sorbidinitrate', 'Angidil', 'Corovliss', 'Diniket', 'Disorlon', 'Isodinit', 'Langoran', 'Laserdil', 'Sorbide', 'Sorquat', 'Sorbidi nitras', 'EureCor', 'Dilatrate SR', 'Isosorbidi nitras', 'Iso-Puren', 'Iso-Mack', 'IBD 20', 'Isosorbidi dinitras', 'Sorate-5', 'Isostat', 'Sorate-10', ""Dinitrate d'isosorbide"", 'Dinitrato de isosorbida', 'Sorbide T.D.', 'Cedocard Retard', 'D-Glucitol, 1,4:3,6-dianhydro-, dinitrate', '1,4:3,6-Dianhydrosorbitol 2,5-dinitrate', 'Isomannide-dinitrate', 'SST-101', '1,4:3,6-Dianhydro-D-glucitol dinitrate', 'CCRIS 1910', 'HSDB 3417', 'Isosorbidi dinitras [INN-Latin]', 'EINECS 201-740-9', ""Dinitrate d'isosorbide [INN-French]"", 'NSC 80038', 'NSC-80038', 'Dinitrato de isosorbida [INN-Spanish]', 'CHEBI:6061', 'UNII-IA7306519N', 'NSC80038', 'Glucitol, 1,4:3,6-dianhydro-, dinitrate, D-', 'IA7306519N', 'Isomak R', 'Cardonit 40', 'DTXSID0045832', 'Frandol', 'C01DA08', 'EC 201-740-9', '1,4:3,6-dianhydro-2,5-di-O-nitro-D-glucitol', '(3R,3aS,6S,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate', 'Isoket retard 40', 'ISD', 'Isoket Retard 120', 'BIDIL COMPONENT ISOSORBIDE DINITRATE', 'ISOSORBIDE DINITRATE COMPONENT OF BIDIL', 'Isosorbide dinitrate [USAN:USP:INN:BAN:JAN]', 'Isosorbide dinitrato', 'Dinitrate, Isosorbide', 'Isosorbide dinitrato [DCIT]', 'DTXCID8025832', '1246815-45-1', 'Isosorbidi dinitras (INN-Latin)', ""Dinitrate d'isosorbide (INN-French)"", 'ISOSORBIDE DINITRATE (MART.)', 'ISOSORBIDE DINITRATE [MART.]', 'Dinitrato de isosorbida (INN-Spanish)', 'TYB 3215', 'Diluted isosorbide dinitrate', 'SDM No. 40', 'SDM No. 50', 'SMR000857256', 'Isordil (TN)', 'ISOSORBIDE DINITRATE (USP IMPURITY)', 'ISOSORBIDE DINITRATE [USP IMPURITY]', 'Dilatrate-sr (TN)', 'Isosorbide dinitrate (USAN:USP:INN:BAN:JAN)', 'SR-05000001658', 'UN2907', 'IsordilTitradose', '(3R,3aS,6S,6aS)-hexahydrofuro[3,2-b]furan-3,6-diyl dinitrate', 'CAS-87-33-2', 'Prestwick_81', 'NCGC00094703-01', 'isosorbide-dinitrate', '[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate', 'Spectrum_000163', '1,4:3, 6-Dianhydro-D-glucitol dinitrate', 'Prestwick0_000714', 'Prestwick1_000714', 'Prestwick2_000714', 'Prestwick3_000714', 'Spectrum2_001069', 'Spectrum3_000600', 'Spectrum4_000025', 'Spectrum5_001057', '1,4:3,6-Dianhydrosorbitol 2, 5-dinitrate', 'Isosorbide Dinitrate,(S)', 'Isosorbidi dinitras dilutes', 'Isosorbidi dinitras dilutus', 'Diluted-isosorbide dinitrate', 'SCHEMBL8253', 'CHEMBL6622', 'BSPBio_000927', 'BSPBio_002080', 'Isosorbide dinitrate, diluted', 'KBioGR_000429', 'KBioSS_000643', 'MLS001333561', 'MLS001333562', 'DivK1c_000436', 'SPECTRUM1500358', 'Isosorbide dinitrate, diluted-', 'SPBio_001058', 'SPBio_002848', 'Diluted isosorbide dinitrate rs', 'BPBio1_001021', 'GTPL7051', 'HMS501F18', 'KBio1_000436', 'KBio2_000643', 'KBio2_003211', 'KBio2_005779', 'KBio3_001580', 'ISOSORBIDE DINITRATE [MI]', 'NINDS_000436', 'HMS1570O09', 'HMS1920H15', 'HMS2091P05', 'HMS2097O09', 'HMS2230C09', 'HMS3714O09', 'ISOSORBIDE DINITRATE [INN]', 'ISOSORBIDE DINITRATE [JAN]', 'Pharmakon1600-01500358', 'ISOSORBIDE DINITRATE [HSDB]', 'ISOSORBIDE DINITRATE [USAN]', 'HY-B1409', '1,6-Dianhydro-D-glucitol dinitrate', 'ISOSORBIDE DINITRATE [VANDF]', 'Tox21_111317', 'CCG-40110', 'MFCD00868238', 'NSC757080', '1,6-Dianhydrosorbitol 2,5-dinitrate', 'ISOSORBIDE DINITRATE [WHO-DD]', 'AKOS015895227', 'AKOS015960761', 'AKOS015994784', 'Tox21_111317_1', 'DB00883', 'GS-6631', 'Isosorbide dinitrate (JP17/USP/INN)', 'NSC-757080', 'IDI1_000436', 'NCGC00178830-01', 'NCGC00178830-02', 'NCGC00178830-05', 'AC-12153', 'D-Glucitol,4:3,6-dianhydro-, dinitrate', 'ISOSORBIDE DINITRATE [ORANGE BOOK]', 'SBI-0051421.P003', 'AB00513900', 'CS-0013129', 'DILUTED-ISOSORBIDE DINITRATE [WHO-IP]', 'Glucitol,4:3,6-dianhydro-, dinitrate, D-', 'NS00001490', 'C07456', 'D00516', 'EN300-222758', 'H10018', 'AB00052026_07', 'Glucitol, 1,4:3, 6-dianhydro-, dinitrate, D-', 'ISOSORBIDI DINITRAS DILUTUS [WHO-IP LATIN]', 'Q179748', 'SR-05000001658-1', 'SR-05000001658-3', 'SR-05000001658-5', 'W-104033', 'Z2044782386', 'ISOSORBIDE MONONITRATE, DILUTED IMPURITY B [EP IMPURITY]', '(3S,3aS,6R,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate', '[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate', '[(3S,3aS,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl] nitrate', '54650-95-2', 'ISOSORBIDE DINITRATE', 'Isosorbide dinitrate', '87-33-2']"	236.028065	-1.0622000000000005	missing	mcedrug	pluskal_fda_drugs_5005_C12_id
DFOCUWZXJBAUSQ-URLMMPGGSA-N	DFOCUWZXJBAUSQ	COc1c2cc3c(c1)CCN(C)C3Cc1ccc(cc1)Oc1c(O)ccc(c1)CC1c3c(O2)c(OC)c(OC)cc3CCN1C	COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C	BERBAMINE	"['BERBAMINE', '(+)-Berbamine', 'd-Berbamine', '478-61-5', 'Berbenine', 'V5KM4XJ0WM', 'CHEBI:3063', 'CHEMBL504323', ""Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-"", 'NSC-121842', ""6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol"", 'berbamine hydrochloride', 'NSC-369310', 'UNII-V5KM4XJ0WM', 'CCRIS 6538', 'EINECS 207-523-5', 'NSC 121842', 'BRN 0078902', 'BERBAMINE [MI]', 'BERBAMINE [WHO-DD]', 'BERBAMINE, (+)-', 'SCHEMBL19039', '2-27-00-00891 (Beilstein Handbook Reference)', 'DTXSID40963943', 'DFOCUWZXJBAUSQ-URLMMPGGSA-N', 'HY-N0714', 'TNP00325', 'BDBM50241654', 's9141', 'AKOS015896768', 'CCG-270219', 'NCGC00017375-01', 'NCGC00017375-02', 'NCGC00017375-03', 'NCGC00142548-01', ""16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-"", ""16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS-(4aR*,16aS*))-"", 'MS-30684', 'NCI60_003398', 'CS-0009732', 'NS00043460', 'C09357', 'TERT-BUTYL1,3-BENZODIOXOL-4-YLCARBAMATE', ""Berbaman-12-ol,6',7-trimethoxy-2,2'-dimethyl-"", 'SR-05000002322', 'Q4891024', 'SR-05000002322-2', 'WLN: T-T66 CNT&J C1 HO1 IO- JT66 CNT&J C1 HO1 IO1 B1R DQ COR D1- B-18-J', 'Berbamine (dihydrochloride)', '6078-17-7', 'BERBAMINE', 'Berbamine (dihydrochloride)', '6078-17-7']"	608.288637	2.8318600000000007	positive	mcedrug	pluskal_fda_drugs_5005_C12_id
VSWBSWWIRNCQIJ-GJZGRUSLSA-N	VSWBSWWIRNCQIJ	CN1CC2c3ccccc3Oc3c(cc(Cl)cc3)C2C1	CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1	Asenapine	['Asenapine', '65576-45-6', '(R,R)-asenapine', 'Asenapine free base', 'DTXSID8049048', '65576-45-6 (free)', 'NCGC00188689-01', '(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene', 'CHEBI:71246', '(3aR*,12bR*)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole', '65576-39-8', 'CAS-65576-45-6', 'DTXCID3028974', 'SCHEMBL114123', 'CHEBI:71256', 'VSWBSWWIRNCQIJ-GJZGRUSLSA-N', 'BCP02098', 'EX-A4130', 'Tox21_113596', 'BDBM50428890', 'BDBM50445613', 'Tox21_113596_1', 'CS-0860', 'NCGC00263540-01', 'NCGC00263540-04', 'AC-31051', 'HY-10121', 'MS-24071', 'Q50824517', '(2R,6R)-17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0?,?.0?,??]octadeca-1(14),7,9,11,15,17-hexaene', 'Asenapine', 'Asenapine', '65576-45-6']	285.092042	3.224260000000002	positive	mcedrug	pluskal_fda_drugs_5005_C13_id
AVAACINZEOAHHE-VFZPANTDSA-N	AVAACINZEOAHHE	CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(CNS(N)(=O)=O)C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	Doripenem	['Doripenem', '148016-81-3', 'Doribax', 'S-4661', 'Finibax', 'UNII-BHV525JOBH', 'BHV525JOBH', 'DTXSID2046678', '(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'DTXCID0026678', 'S 4661', '(4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-(((aminosulfonyl)amino)methyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, (4R,5S,6S)-', 'NCGC00167510-01', 'DORIPENEM (MART.)', 'DORIPENEM [MART.]', '(+)-(4R,5S,6S)-6-((1R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)-3-pyrrolidinyl)thio)-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid', 'Doripenem [INN]', '(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-(((aminosulfonyl)amino)methyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4R-(3(3S*,5S*),4alpha,5beta,6beta(R*)))-', 'CAS-148016-81-3', 'MFCD09749887', 'Doripenem (USAN/INN)', 'Doripenem [USAN:INN]', 'doripenemum', '(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'DORIPENEM [MI]', 'DORIPENEM [USAN]', 'DORIPENEM [VANDF]', 'DORIPENEM [WHO-DD]', 'SCHEMBL37471', 'DORIPENEM [EMA EPAR]', 'CHEMBL491571', 'DORIPENEM [ORANGE BOOK]', 'GTPL12183', 'J01DH04', 'AVAACINZEOAHHE-VFZPANTDSA-N', 'CHEBI:135928', 'BCPP000252', 'HY-B0187', 'Tox21_112508', 'BDBM50088382', 'MFCD02092739', 's5531', 'AKOS015918362', 'compound 1m [PMID: 8621362]', 'Tox21_112508_1', 'AM84446', 'BCP9000623', 'CCG-268891', 'CS-2075', 'DB06211', 'NCGC00167510-02', 'D5249', 'NS00005919', 'D03895', 'EN300-18166989', 'Q411552', 'SR-01000872589', 'SR-01000872589-1', '(4R,5S,6S)-3-[[(3S,5S)-5-[[(Aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid', '(4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid', '(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate', 'O6P', 'Doripenem (monohydrate)', '364622-82-2', 'Doripenem', 'Doripenem (monohydrate)', '364622-82-2']	420.113726	-1.6030999999999969	positive	mcedrug	pluskal_fda_drugs_5005_C13_id
MWLSOWXNZPKENC-UHFFFAOYSA-N	MWLSOWXNZPKENC	CC(c1cc2ccccc2s1)N(O)C(N)=O	CC(c1cc2ccccc2s1)N(O)C(N)=O	ZILEUTON	['ZILEUTON', '111406-87-2', 'Zyflo', 'Leutrol', '1-(1-(Benzo[b]thiophen-2-yl)ethyl)-1-hydroxyurea', 'Zyflo CR', 'Zileutonum', 'Abbott 64077', 'Zileutonum [INN-Latin]', 'A-64077', '1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea', 'N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea', 'A 64077', 'ABBOTT-64077', 'Zyflo (TN)', 'UNII-V1L22WVE2S', 'V1L22WVE2S', 'NSC-730712', 'NSC-759277', 'Urea, N-(1-benzo[b]thien-2-ylethyl)-N-hydroxy-', 'DTXSID9023752', 'CHEBI:10112', '(+-)-1-(1-Benzo(b)thien-2-ylethyl)-1-hydroxyurea', 'CHEMBL93', 'MFCD00866097', '1-[1-(1-benzothien-2-yl)ethyl]-1-hydroxyurea', 'N-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyurea', '(+/-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea', 'DTXCID003752', 'n-(1-benzo[b]thien-2-ylethyl)-n-hydroxyurea', 'Zileuton [USAN:USP:INN:BAN]', '(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea', 'NSC730712', 'N-(1-BENZO(B)THIEN-2-YL-ETHYL)-N-HYDROXYUREA', 'NSC 730712', 'NSC 759277', 'NCGC00159453-02', 'Zileutonum (INN-Latin)', 'ZILEUTON (MART.)', 'ZILEUTON [MART.]', 'ZILEUTON (USP-RS)', 'ZILEUTON [USP-RS]', 'Urea, N-(1-benzo(b)thien-2-ylethyl)-N-hydroxy-', '(+/-)-1-(1-benzo(b)thien-2-ylethyl)-1-hydroxyurea', 'ZILEUTON (USP MONOGRAPH)', 'ZILEUTON [USP MONOGRAPH]', 'Zileuton (USAN:USP:INN:BAN)', 'Ziluton', 'Zyflo Filmtab', 'UREA, N-(1-BENZO(B)THIEN-2-YLETHYL)-N-HYDROXY-, (+/-)-', 'SMR000466377', 'CAS-111406-87-2', '1-(1-(1-benzothien-2-yl)ethyl)-1-hydroxyurea', 'Zileuton (USP/INN)', 'SR-01000759349', 'N-(1-(benzo(b)thiophen-2-yl)ethyl)-N-hydroxyurea', 'CTI-02', '( inverted exclamation markA)-1(1-Benzo[b]thien-2-ylethyl)-1-hydroxyure', 'ABT-077', 'Zileuton- Bio-X', 'starbld0016861', 'ZILEUTON [USAN]', 'ZILEUTON [INN]', 'ZILEUTON [MI]', 'ZILEUTON [VANDF]', 'Prestwick0_001090', 'ZILEUTON [WHO-DD]', 'SCHEMBL4209', 'MLS000759510', 'MLS001424079', 'MLS006011971', 'ZILEUTON [ORANGE BOOK]', 'GTPL5297', 'Zileuton, >=98% (HPLC)', 'SCHEMBL18251470', 'Urea, N-(1-benzo(b)thien-2-ylethyl)-N-hydroxy-, (+-)-', 'HMS2051M20', 'HMS2089J12', 'HMS2093H06', 'HMS2235O04', 'HMS3369I17', 'HMS3393M20', 'HMS3654J08', 'HMS3714E07', 'HMS3872F13', 'Pharmakon1600-01505906', 'AMY12540', 'BCP16199', 'Tox21_111680', 'Tox21_301148', 'BDBM50000541', 'NSC759277', 's1443', 'AKOS000280127', 'AKOS016340558', 'Tox21_111680_1', 'CCG-100901', 'CCG-213571', 'CS-1563', 'DB00744', 'KS-1195', 'NC00151', 'SB19083', 'MRF-0000030', 'NCGC00159453-03', 'NCGC00159453-04', 'NCGC00159453-05', 'NCGC00159453-06', 'NCGC00255046-01', 'AC-13198', 'AC-31490', 'BZ164573', 'HY-14164', 'SY102131', 'SBI-0206869.P001', '1-[1-(2-Benzothienyl)ethyl]-1-hydroxyurea', 'NS00023571', 'SW197531-3', 'D00414', 'EN300-123022', 'N-(1-benzo[b]thien-2-ylethyl)-N-hydroxy-urea', '()-1(1-Benzo[b]thien-2-ylethyl)-1-hydroxyure', 'AB00639921-06', 'AB00639921-08', 'AB00639921-09', 'AB00639921_10', 'AB00639921_11', 'A802357', 'Q202998', 'J-002574', 'J-525169', 'SR-01000759349-4', 'SR-01000759349-5', 'SR-01000759349-6', 'Zileuton, commercially available as 600 mg tablets', '(+-)-N-Hydroxy-N-(1-benzo(b)thien-2-ylethyl)-urea', '(+/-)-N-hydroxy-N-(1-benzo[b]thien-2-ylethyl)urea', 'BRD-A56359832-001-04-6', 'Z1546610483', 'Zileuton, United States Pharmacopeia (USP) Reference Standard', 'ZILEUTON', 'Zileuton', '111406-87-2']	236.061949	2.24907	positive	mcedrug	pluskal_fda_drugs_5005_C13_id
IKGXIBQEEMLURG-NVPNHPEKSA-N	IKGXIBQEEMLURG	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	RUTIN	"['RUTIN', '153-18-4', 'rutoside', 'Phytomelin', 'Birutan', 'Quercetin 3-rutinoside', 'Myrticolorin', 'Eldrin', 'Globulariacitrin', 'Ilixanthin', 'Osyritrin', 'Paliuroside', 'Tanrutin', 'Globularicitrin', 'Rutabion', 'Sophorin', 'Rutin trihydrate', 'Bioflavonoid', 'Violaquercitrin', 'Yunxianggan', 'Rutozyd', 'Venoruton', 'Melin', 'Rutine', '3-Rhamnoglucosylquercetin', 'Birutan Forte', '3-Rutinosyl quercetin', 'Oxyritin', 'Rutosido', 'Rutosidum', 'Rutinum', 'Quercetin 3-O-rutinoside', 'Rutinic acid', 'Quercetin-3-rutinoside', 'Novarrutina', 'Violaquercetrin', 'Rutinion acid', 'Quercitin 3-rutinoside', 'Quercetol 3-rhamnoglucoside', 'C.I. 75730', 'Birutin', 'Quercetin rhamnoglucosine', 'Vitamin P', ""3,3',4',5,7-Pentahydroxyflavone-3-rutinoside"", 'Quercetin-3beta-rutinoside', 'USAF CF-5', 'Quercetin 3-rhamnoglucoside', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'UNII-5G06TVY3R7', 'Rutosid', 'Rutoside [INN]', '5G06TVY3R7', 'CCRIS 7564', 'DTXSID3022326', 'CHEBI:28527', 'Quercetin 3-O-beta-D-rutinoside', 'Rutosidum [INN-Latin]', 'NSC 9220', 'NSC-9220', 'Rutosido [INN-Spanish]', 'EINECS 205-814-1', 'BRN 0075455', ""3-Rhamnoglucoside of 3,3',4',5,7-pentahydroxyflavone"", 'AI3-19098', 'CHEMBL226335', 'DTXCID802326', '5-18-05-00519 (Beilstein Handbook Reference)', 'Rutoside (INN)', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE', '3-[[6-O-(6-Deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', 'NCGC00160628-01', 'Rutosidum (INN-Latin)', 'Rutosido (INN-Spanish)', ""Flavone, 3,3',4',5,7-pentahydroxy-, 3-(O-rhamnosylglucoside)"", 'quercetin-3-O-rutinoside', 'RUTIN (USP-RS)', 'RUTIN [USP-RS]', 'Rutinoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', '4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'RUT', 'NSC9220', ""3-RHAMNOGLUCOSIDE OF 5,7,3',4'-TETRAHYDROXYFLAVONOL"", '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one', '3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', 'CAS-153-18-4', 'SMR000112560', 'Rutin [JAN:NF]', 'Neoisorutin', 'Not Applicable', 'Rutinoside, quercetin-3, beta-', 'hydroxyethylrutoside', 'Rutin (Rutoside)', 'Venoruton (TN)', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-mannopyranoside', 'MFCD00006830', 'Rutin,(S)', 'Rutin1541', ""3,3',4',5,7-Pentahydroxyflavone 3-rutinoside"", 'RUTIN [VANDF]', 'RUTIN [INCI]', '207671-50-9', 'RUTIN [DSC]', 'RUTIN [MI]', 'Rutoside [INN:JAN:NF]', 'RUTOSIDE [WHO-DD]', 'beta-Quercetin-3-rutinoside', 'BIDD:PXR0020', 'SCHEMBL23243', '4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'MLS000759398', 'MLS001424098', 'BIDD:ER0377', 'DivK1c_000644', 'MEGxp0_000068', 'Rutin from Sophora japonica L.', 'ACon1_000075', 'cid_5280805', 'HMS502A06', 'KBio1_000644', 'C05CA01', 'NINDS_000644', ""3,3',4',5,7-PENTAHYDROXYFLAVONE-3-RHAMNOGLUCOSIDE"", 'HMS2051B06', ""3'4'5,7-tetOH-Flavone-3-rut"", 'HY-N0148', 'Quercetin 3-O-beta-delta-rutinoside', 'Tox21_111945', 'Tox21_202602', 'BDBM50217942', 'Glucopyranoside, quercetin-3 6-O-alpha-L-rhamnopyranosyl-, beta-D', 'Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside)', 's2350', ""3,3',4',5,5',7-Hexahydroxyflavone (6-O-alpha-L-rhamnosyl-beta-D-glucoside)"", 'AKOS015895432', 'Glucopyranoside, quercetin-3 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', 'Quercetin, 3-(6-0-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)', 'Tox21_111945_1', 'CCG-100999', 'CS-5573', 'DB01698', 'DS-9708', 'NC00249', 'IDI1_000644', 'NCGC00160628-02', 'NCGC00160628-03', 'NCGC00260150-01', '4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'methyltetrahydro-2H-pyran-2-yloxy)methyl)', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3', 'NS00005273', 'R0035', 'C05625', 'D08499', 'AB00374708-09', 'tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'A809400', 'EN300-18388402', 'Q407857', 'SR-01000759399', '-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-', 'Q-201691', 'SR-01000759399-5', 'A8241DA0-6EC6-48BA-BD10-3F7BD61D42CE', 'BRD-K20482099-001-01-1', 'BRD-K20482099-001-11-0', 'quercetin 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]', 'QUERCETIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE', 'RUTIN (QUERCETIN-3-O-RUTINOSIDE) (CONSTITUENT OF GINKGO) [DSC]', '2-(3,4-dihydroxyphenyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-chromen-7-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Rutin', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-CHROMEN-4-ONE-3-YL 6-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOSIDE', '4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]-oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', '250249-75-3', 'Rutoside trihydrate', 'Rutin hydrate', 'Rutin (hydrate)', 'Rutin (trihydrate)', 'Quercetin-3-rutinoside trihydrate', 'RF4N03853G', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one trihydrate', 'Rutin hydrate (JAN)', 'RUTIN HYDRATE [JAN]', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;trihydrate', 'Rutoside trihydrate [EP]', 'UNII-RF4N03853G', '(+)-Rutin trihydrate, 95%', 'DTXSID50179735', 'NLLBWFFSGHKUSY-JPRRWYCFSA-N', 'Rutin trihydrate, >=90% (HPLC)', 'Rutin trihydrate, analytical standard', 'RUTOSIDE TRIHYDRATE [WHO-DD]', 'AKOS025310161', 'CS-W013791', 'GS-3606', 'HY-W013075', '4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-l-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, trihydrate', 'RUTOSIDE TRIHYDRATE [EP MONOGRAPH]', 'D00190', 'D96045', 'Rutin trihydrate 1000 microg/mL in Acetonitrile', 'Q27288087', 'Rutin trihydrate, primary pharmaceutical reference standard', 'Rutin hydrate (Rutoside hydrate; Quercetin 3-O-rutinoside hydrate)', 'Rutoside trihydrate, European Pharmacopoeia (EP) Reference Standard', 'Rutin trihydrate, United States Pharmacopeia (USP) Reference Standard', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-onetrihydrate', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one trihydrate', '4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-, TRIHYDRATE', 'RUTIN', 'Rutin (trihydrate)', '250249-75-3']"	610.153385	-3.907699999999999	both	mcedrug	pluskal_fda_drugs_5005_C13_id
UKTAZPQNNNJVKR-AKJUYKBHSA-N	UKTAZPQNNNJVKR	O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12	O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12	dolasetron	['dolasetron', '115956-12-2', '1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer', 'MDL-73147', 'Anzemet Cinv', 'DOLASETRON [INN]', '82WI2L7Q6E', 'DOLASETRON [MI]', 'DOLASETRON [HSDB]', 'DOLASETRON [VANDF]', 'DOLASETRON [WHO-DD]', 'SCHEMBL42063', 'SCHEMBL42064', 'BIDD:GT0287', 'CHEMBL2368925', 'DTXSID4048276', 'SCHEMBL24914047', 'CHEBI:94561', 'UKTAZPQNNNJVKR-KJGYPYNMSA-N', 'HMS3886C21', 'HY-B0750', 'LSM-5418', 'BDBM50451546', 's5326', 'AKOS022184758', 'AKOS025404537', 'AKOS037515834', 'CCG-267749', 'CS-3747', 'DB00757', 'NCGC00181048-08', 'AS-74586', 'D5820', '115956-13-3', 'C71510', 'AB00698337-03', 'EN300-27034771', 'SR-05000001488', 'Q-101000', 'Q1829318', 'SR-05000001488-1', 'BRD-K28029915-001-02-2', 'Q27166396', '(1s,3R,5r,7S)-10-oxo-8-azatricyclo[5.3.1.0,3,8]undecan-5-yl 1H-indole-3-carboxylate', '(1s,3R,5s,7S)-10-oxo-8-azatricyclo[5.3.1.0(3),?]undecan-5-yl 1H-indole-3-carboxylate', '(2R,6R,8R,9aS)-3-oxooctahydro-2H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate', '[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate', 'rel-(5s,6R,8r,9aS)-3-Oxooctahydro-1H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate', '(2,6,8,9a)-octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl-1Hindole-3-carboxylate monomethanesulfonate, monohydrate', '1H-INDOLE-3-CARBOXYLIC ACID, OCTAHYDRO-3-OXO-2,6-METHANO-2H-QUINOLIZIN-8-YL ESTER, (2.ALPHA.,6.ALPHA.,8.ALPHA.,9A.BETA.)-', 'indole-3-carboxylic acid, ester with (8R)-hexahydro-8-hydroxy-2,6-methano-2H-quinolizin-3(4H)-one', 'Dolasetron (Mesylate hydrate)', '878143-33-0', 'dolasetron', 'Dolasetron (Mesylate hydrate)', '878143-33-0']	324.147393	2.03587	both	mcedrug	pluskal_fda_drugs_5005_C13_id
MGSRCZKZVOBKFT-UHFFFAOYSA-N	MGSRCZKZVOBKFT	Cc1cc(O)c(C(C)C)cc1	Cc1cc(O)c(C(C)C)cc1	THYMOL	['THYMOL', '89-83-8', '2-Isopropyl-5-methylphenol', 'Thyme camphor', '5-Methyl-2-isopropylphenol', '3-p-Cymenol', '6-Isopropyl-m-cresol', 'Thymic acid', '5-Methyl-2-(1-methylethyl)phenol', '3-Hydroxy-p-cymene', '6-Isopropyl-3-methylphenol', 'Isopropyl cresol', 'm-Thymol', 'p-Cymen-3-ol', 'Phenol, 5-methyl-2-(1-methylethyl)-', '5-methyl-2-(propan-2-yl)phenol', 'Apiguard', 'p-Cymene, 3-hydroxy-', 'm-Cresol, 6-isopropyl-', '6-Isopropyl-p-cresol', '5-Methyl-2-isopropyl-1-phenol', '3-Methyl-6-isopropylphenol', '1-Hydroxy-5-methyl-2-isopropylbenzene', '2-Hydroxy-1-isopropyl-4-methylbenzene', '2-isopropyl-5-methyl-phenol', 'Thymol (natural)', 'Cymophenol, alpha-', 'FEMA No. 3066', '5-methyl-2-propan-2-ylphenol', 'THYMOLUM', '1-Methyl-3-hydroxy-4-isopropylbenzene', 'Caswell No. 856A', 'FEMA Number 3066', 'Phenol, 2-isopropyl-5-methyl-', '3-Hydroxy-1-methyl-4-isopropylbenzene', 'IPMP', 'NSC 11215', 'CCRIS 7299', 'HSDB 866', 'EINECS 201-944-8', 'Isopropyl-m-cresol', 'NSC-11215', 'NSC-47821', 'NSC-49142', 'EPA Pesticide Chemical Code 080402', 'UNII-3J50XA376E', 'DTXSID6034972', 'CHEBI:27607', 'AI3-00708', '3J50XA376E', 'CHEMBL29411', 'DTXCID4014972', 'EC 201-944-8', 'MFCD00002309', 'NCGC00159373-02', 'NCGC00159373-04', 'THYMOL (USP-RS)', 'THYMOL [USP-RS]', 'THYMOL (MART.)', 'THYMOL [MART.]', '2-iso-Propyl-d7-5-Methyl-d3-phenol--d3', 'THYMOL (EP MONOGRAPH)', 'THYMOL [EP MONOGRAPH]', 'WLN: QR C1 FY1&1', 'CAS-89-83-8', 'Thymol; 5-Methyl-2-(methylethyl)phenol', 'Thymol [JAN:NF]', 'Thymate', 'Thergy', 'Influenza Care', 'Common Colds', 'Acne Vanish', 'Acute Bronchitis', 'FLE Disinfectant', 'Thymol, puriss.', 'Chronic Bronchitis', 'Thymol & propolis', 'Thymol (TN)', 'Thymol,(S)', 'Common Colds Synergy', 'thymol crystal puriss', 'Thymol, FCC, FG', 'Influenza Care Synergy', 'THYMOLUM [HPUS]', 'Acute Bronchitis Synergy', 'Thymol (JP17/NF)', 'THYMOL [VANDF]', 'THYMOL [FHFI]', 'THYMOL [HSDB]', 'THYMOL [INCI]', 'THYMOL [FCC]', 'THYMOL [JAN]', 'THYMOL [WHO-DD]', 'THYMOL [II]', 'THYMOL [MI]', 'Chronic Bronchitis Synergy', 'FLE Antibacterial Solution', 'Thymol, analytical standard', 'Thymol, >=98.5%', 'SCHEMBL22165', '5-Methyl-2-Isopropyl Phenol', 'MLS001074692', 'BIDD:ER0658', 'Benefect Natural Hand Sanitizer', 'GTPL2499', '5-methyl-2-propan-2-yl-phenol', '1e06', 'HMS2267P15', 'HY-N6810', 'NSC11215', 'NSC47821', 'NSC49142', '5-methyl-2-(1-methylethyl)-phenol', 'Tox21_111613', 'Tox21_300358', 'BDBM50240432', 's5157', 'Thymol, tested according to Ph.Eur.', 'AKOS000119786', 'Tox21_111613_1', 'CCG-266209', 'DB02513', 'KS-5170', 'LMPR0102090029', 'MB00129', 'Thymol, SAJ first grade, >=98.0%', 'NCGC00159373-03', 'NCGC00159373-05', 'NCGC00254459-01', 'AC-34742', 'Acne Vanish Synergyfor treatment of Acnes', 'SMR000471893', 'CS-0008421', 'M0410', 'NS00006694', 'EN300-17999', 'C09908', 'Cleanwell Natural Orange Vanilla Hand Sanitizer', 'Cleanwell Natural Original Hand Sanitizer Wipes', 'D01039', 'Thymol, primary pharmaceutical reference standard', 'A845314', 'A861043', 'AE-562/43461428', 'Q408883', 'SR-01000763796', 'SR-01000763796-2', 'W-100357', 'Cleanwell Natural Orange Vanilla Hand Sanitizing Wipes', 'Thymol, Standard for quantitative NMR, TraceCERT(R)', 'Z57127464', 'BENZENE,2-HYDROXY,1-ISOPROPYL,4-METHYL   THYMOL', 'F0001-2201', 'Thymol, European Pharmacopoeia (EP) Reference Standard', 'Thymol, United States Pharmacopeia (USP) Reference Standard', 'Thymol, meets analytical specification of Ph. Eur., BP, NF, 99-101%', 'Thymol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H', 'THYMOL', 'Thymol', '89-83-8']	150.104465	2.2521900000000006	missing	mcedrug	pluskal_fda_drugs_5005_C13_id
AUFUWRKPQLGTGF-FMKGYKFTSA-N	AUFUWRKPQLGTGF	CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O	CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4105-38-8	"['4105-38-8', 'Uridine triacetate', ""2',3',5'-Tri-O-acetyluridine"", 'Triacetyluridine', 'Vistonuridine', 'PN401', ""2',3',5'-Triacetyluridine"", 'Xuriden', 'Tri-O-acetyluridine', ""Uridine 2',3',5'-triacetate"", 'Vistogard', '(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE', 'PN 401', 'PN-401', 'RG2133', 'RG 2133', 'RG-2133', 'MFCD00023795', '2WP61F175M', 'UNII-2WP61F175M', 'Uridinetriacetate', 'Uridine triacetate [USAN:INN]', 'uridine-triacetate', 'C15H18N2O9', 'Vistogard (TN)', 'EINECS 223-881-5', 'Xuriden (TN)', 'Uridine, 2,3,5-triacetate', 'MLS006009982', 'SCHEMBL871011', 'URIDINE TRIACETATE [MI]', 'CHEMBL2107381', 'Uridine triacetate (USAN/INN)', 'URIDINE TRIACETATE [INN]', 'CHEBI:90914', 'DTXSID40961409', 'URIDINE TRIACETATE [USAN]', '[(2R,3R,4R,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate', 'AUFUWRKPQLGTGF-FMKGYKFTSA-N', 'CS-D1799', 'URIDINE TRIACETATE [WHO-DD]', 'NSC788948', 's6484', 'AKOS015964563', 'DB09144', 'NSC-788948', '[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate', 'URIDINE TRIACETATE [ORANGE BOOK]', 'HY-14905', 'SMR004701034', 'SY004945', ""2',3',5'-Tri-O-acetyluridine, >=98%"", 'NS00047457', 'D09985', 'EN300-7359679', 'A825419', 'J-700012', 'Q22075857', ""Uridine 2',3',5'-triacetate;2',3',5'-Triacetyluridine"", '[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate', '2 inverted exclamation mark ,3 inverted exclamation mark ,5 inverted exclamation mark -Triacetyluridine', '4105-38-8', 'Uridine triacetate', '4105-38-8']"	370.10123	0.6602799999999995	positive	mcedrug	pluskal_fda_drugs_5005_C13_id
DTDZLJHKVNTQGZ-GOSISDBHSA-N	DTDZLJHKVNTQGZ	CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1	CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1	AZD7545	['AZD7545', '252017-04-2', 'AZD-7545', '4-[(3-Chloro-4-{[(2r)-3,3,3-Trifluoro-2-Hydroxy-2-Methylpropanoyl]amino}phenyl)sulfonyl]-N,N-Dimethylbenzamide', 'AZD 7545', '(R)-4-((3-Chloro-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanamido)phenyl)sulfonyl)-N,N-dimethylbenzamide', '4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide', '4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide', 'CHEMBL1231132', '4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethyl-benzamide', 'Benzamide, 4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethyl-', '2q8g', 'Azd4575', 'GTPL9362', 'SCHEMBL6350247', 'CHEBI:49490', 'DTXSID801025839', 'AZD-7547', 'BCP07524', 'EX-A1208', 'BDBM50236535', 'MFCD25976792', 's7517', 'AKOS027326647', 'CCG-269530', 'CS-1740', 'DB07403', 'NCGC00250391-01', 'NCGC00250391-06', 'NCGC00250391-07', 'AC-35908', 'AS-75033', 'CID 16741245', 'HY-16082', 'NS00068633', 'BRD-K52836380-001-01-7', 'Q27096623', '(R)-4-(3-chloro-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanamido)phenylsulfonyl)-N,N-dimethylbenzamide', '(R)-N-{2-Chloro-4-[4-(N,N-dimethylcarbamoyl)phenylsulphonyl]phenyl}-2-hydroxy-2-methyl-3,3,3-trifluoropropanamide', '4-(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}benzene-1-sulfonyl)-N,N-dimethylbenzamide', 'AZX', 'AZD7545', 'AZD7545', '252017-04-2']	478.057705	2.47506	negative	mcedrug	pluskal_fda_drugs_5005_C13_id
HDOVUKNUBWVHOX-QMMMGPOBSA-N	HDOVUKNUBWVHOX	CC(C)C(N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O	CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O	Valacyclovir (hydrochloride)	['Valacyclovir (hydrochloride)', '124832-27-5', 'Valacyclovir (hydrochloride)', 'Valacyclovir (hydrochloride)', '124832-27-5']	324.154603	-0.7067399999999986	both	mcedrug	pluskal_fda_drugs_5005_C14_id
IKGXIBQEEMLURG-NVPNHPEKSA-N	IKGXIBQEEMLURG	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	RUTIN	"['RUTIN', '153-18-4', 'rutoside', 'Phytomelin', 'Birutan', 'Quercetin 3-rutinoside', 'Myrticolorin', 'Eldrin', 'Globulariacitrin', 'Ilixanthin', 'Osyritrin', 'Paliuroside', 'Tanrutin', 'Globularicitrin', 'Rutabion', 'Sophorin', 'Rutin trihydrate', 'Bioflavonoid', 'Violaquercitrin', 'Yunxianggan', 'Rutozyd', 'Venoruton', 'Melin', 'Rutine', '3-Rhamnoglucosylquercetin', 'Birutan Forte', '3-Rutinosyl quercetin', 'Oxyritin', 'Rutosido', 'Rutosidum', 'Rutinum', 'Quercetin 3-O-rutinoside', 'Rutinic acid', 'Quercetin-3-rutinoside', 'Novarrutina', 'Violaquercetrin', 'Rutinion acid', 'Quercitin 3-rutinoside', 'Quercetol 3-rhamnoglucoside', 'C.I. 75730', 'Birutin', 'Quercetin rhamnoglucosine', 'Vitamin P', ""3,3',4',5,7-Pentahydroxyflavone-3-rutinoside"", 'Quercetin-3beta-rutinoside', 'USAF CF-5', 'Quercetin 3-rhamnoglucoside', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'UNII-5G06TVY3R7', 'Rutosid', 'Rutoside [INN]', '5G06TVY3R7', 'CCRIS 7564', 'DTXSID3022326', 'CHEBI:28527', 'Quercetin 3-O-beta-D-rutinoside', 'Rutosidum [INN-Latin]', 'NSC 9220', 'NSC-9220', 'Rutosido [INN-Spanish]', 'EINECS 205-814-1', 'BRN 0075455', ""3-Rhamnoglucoside of 3,3',4',5,7-pentahydroxyflavone"", 'AI3-19098', 'CHEMBL226335', 'DTXCID802326', '5-18-05-00519 (Beilstein Handbook Reference)', 'Rutoside (INN)', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE', '3-[[6-O-(6-Deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', 'NCGC00160628-01', 'Rutosidum (INN-Latin)', 'Rutosido (INN-Spanish)', ""Flavone, 3,3',4',5,7-pentahydroxy-, 3-(O-rhamnosylglucoside)"", 'quercetin-3-O-rutinoside', 'RUTIN (USP-RS)', 'RUTIN [USP-RS]', 'Rutinoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', '4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'RUT', 'NSC9220', ""3-RHAMNOGLUCOSIDE OF 5,7,3',4'-TETRAHYDROXYFLAVONOL"", '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one', '3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', 'CAS-153-18-4', 'SMR000112560', 'Rutin [JAN:NF]', 'Neoisorutin', 'Not Applicable', 'Rutinoside, quercetin-3, beta-', 'hydroxyethylrutoside', 'Rutin (Rutoside)', 'Venoruton (TN)', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-mannopyranoside', 'MFCD00006830', 'Rutin,(S)', 'Rutin1541', ""3,3',4',5,7-Pentahydroxyflavone 3-rutinoside"", 'RUTIN [VANDF]', 'RUTIN [INCI]', '207671-50-9', 'RUTIN [DSC]', 'RUTIN [MI]', 'Rutoside [INN:JAN:NF]', 'RUTOSIDE [WHO-DD]', 'beta-Quercetin-3-rutinoside', 'BIDD:PXR0020', 'SCHEMBL23243', '4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'MLS000759398', 'MLS001424098', 'BIDD:ER0377', 'DivK1c_000644', 'MEGxp0_000068', 'Rutin from Sophora japonica L.', 'ACon1_000075', 'cid_5280805', 'HMS502A06', 'KBio1_000644', 'C05CA01', 'NINDS_000644', ""3,3',4',5,7-PENTAHYDROXYFLAVONE-3-RHAMNOGLUCOSIDE"", 'HMS2051B06', ""3'4'5,7-tetOH-Flavone-3-rut"", 'HY-N0148', 'Quercetin 3-O-beta-delta-rutinoside', 'Tox21_111945', 'Tox21_202602', 'BDBM50217942', 'Glucopyranoside, quercetin-3 6-O-alpha-L-rhamnopyranosyl-, beta-D', 'Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside)', 's2350', ""3,3',4',5,5',7-Hexahydroxyflavone (6-O-alpha-L-rhamnosyl-beta-D-glucoside)"", 'AKOS015895432', 'Glucopyranoside, quercetin-3 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', 'Quercetin, 3-(6-0-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)', 'Tox21_111945_1', 'CCG-100999', 'CS-5573', 'DB01698', 'DS-9708', 'NC00249', 'IDI1_000644', 'NCGC00160628-02', 'NCGC00160628-03', 'NCGC00260150-01', '4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'methyltetrahydro-2H-pyran-2-yloxy)methyl)', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3', 'NS00005273', 'R0035', 'C05625', 'D08499', 'AB00374708-09', 'tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'A809400', 'EN300-18388402', 'Q407857', 'SR-01000759399', '-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-', 'Q-201691', 'SR-01000759399-5', 'A8241DA0-6EC6-48BA-BD10-3F7BD61D42CE', 'BRD-K20482099-001-01-1', 'BRD-K20482099-001-11-0', 'quercetin 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]', 'QUERCETIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE', 'RUTIN (QUERCETIN-3-O-RUTINOSIDE) (CONSTITUENT OF GINKGO) [DSC]', '2-(3,4-dihydroxyphenyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-chromen-7-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Rutin', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-CHROMEN-4-ONE-3-YL 6-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOSIDE', '4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]-oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', '250249-75-3', 'Rutoside trihydrate', 'Rutin hydrate', 'Rutin (hydrate)', 'Rutin (trihydrate)', 'Quercetin-3-rutinoside trihydrate', 'RF4N03853G', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one trihydrate', 'Rutin hydrate (JAN)', 'RUTIN HYDRATE [JAN]', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;trihydrate', 'Rutoside trihydrate [EP]', 'UNII-RF4N03853G', '(+)-Rutin trihydrate, 95%', 'DTXSID50179735', 'NLLBWFFSGHKUSY-JPRRWYCFSA-N', 'Rutin trihydrate, >=90% (HPLC)', 'Rutin trihydrate, analytical standard', 'RUTOSIDE TRIHYDRATE [WHO-DD]', 'AKOS025310161', 'CS-W013791', 'GS-3606', 'HY-W013075', '4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-l-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, trihydrate', 'RUTOSIDE TRIHYDRATE [EP MONOGRAPH]', 'D00190', 'D96045', 'Rutin trihydrate 1000 microg/mL in Acetonitrile', 'Q27288087', 'Rutin trihydrate, primary pharmaceutical reference standard', 'Rutin hydrate (Rutoside hydrate; Quercetin 3-O-rutinoside hydrate)', 'Rutoside trihydrate, European Pharmacopoeia (EP) Reference Standard', 'Rutin trihydrate, United States Pharmacopeia (USP) Reference Standard', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-', '2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-onetrihydrate', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one trihydrate', '4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-, TRIHYDRATE', 'RUTIN', 'Rutin (hydrate)', '207671-50-9']"	610.153385	-3.907699999999999	both	mcedrug	pluskal_fda_drugs_5005_C14_id
CKFBRGLGTWAVLG-GOMYTPFNSA-N	CKFBRGLGTWAVLG	C=C1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1(OC(C)=O)C(C)=O	C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O	Nestoron	['Nestoron', '7759-35-5', 'Nestorone', 'Segesterone acetate', 'Elcometrine', 'ST-1435', 'Segesterone acetate [USAN]', '17-Hydroxy-16-methylene-19-norpregn-4-ene-3,20-dione acetate', '9AMX4Q13CC', '16-Methylene-17-alpha-acetoxy-19-nor-4-pregnene-3,20-dione', '19-Norpregn-4-ene-3,20-dione, 17-(acetyloxy)-16-methylene-', 'Segesterone acetate (USAN)', 'ST 1435', '(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-16-methylene-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'Elcometrine;ST-1435', 'UNII-9AMX4Q13CC', 'segesterone-acetate', 'Nestorone (TN)', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate', '16-methylene-17alpha-acetoxy-19-nor-4-pregnen-3,20-dione', 'ELCOMETRINE [MI]', 'SCHEMBL1261001', 'CHEMBL3707377', 'Elcometrine;Nestorone;ST-1435', 'Nestorone, >=97% (HPLC)', 'DTXSID70998804', 'CHEBI:135563', '16-Methylene-17-hydroxy-19-norpregn-4-ene-3,20-dione acetate', 'BCP12737', '19-Norpregn-4-ene-3,20-dione, 17-hydroxy-16-methylene-, acetate', 'SEGESTERONE ACETATE [WHO-DD]', 'AKOS025402243', 'AC-6844', 'CS-0411', 'DB14583', 'NCGC00487114-02', 'SEGESTERONE ACETATE [ORANGE BOOK]', 'HY-13071', 'MS-25961', 'ANNOVERA COMPONENT SEGESTERONE ACETATE', 'D10986', 'E89278', 'SEGESTERONE ACETATE COMPONENT OF ANNOVERA', 'A914499', 'EN300-19790341', 'Q1978481', '1-TERT-BUTOXYCARBONYLAMINO-CYCLOPENT-3-ENECARBOXYLICACID', '16-METHYLENE-17.ALPHA.-ACETOXY-19-NOR-PREGN-4-ENE-3,20-DIONE', '17-(ACETYOXY)-16- METHYLENE -19-NONPREGN-4-ENE-3,20-DIONE', '(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-11a-methyl-2-methylidene-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', 'Nestoron', 'Nestoron', '7759-35-5']	370.214409	4.185200000000004	missing	mcedrug	pluskal_fda_drugs_5005_C14_id
GLVAUDGFNGKCSF-UHFFFAOYSA-N	GLVAUDGFNGKCSF	Sc1c2[nH]cnc2ncn1	Sc1c2[nH]cnc2ncn1	6-Mercaptopurine	['6-Mercaptopurine', '50-44-2', '6-Mercaptopurine', '6-Mercaptopurine', '50-44-2']	152.015667	0.1051699999999998	both	mcedrug	pluskal_fda_drugs_5005_C14_id
FBRAWBYQGRLCEK-AVVSTMBFSA-N	FBRAWBYQGRLCEK	CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C	CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C	clobetasone butyrate	['clobetasone butyrate', '25122-57-0', 'Clobetasone 17-butyrate', 'CCI 5537', 'Kindavate', 'GR 2/1214', '8U0H6XI6EO', '21-CHLORO-9-FLUORO-17-HYDROXY-16-METHYLPREGNA-1,4-DIENE-3,11,20-TRIONE 17-BUTYRATE', '21-Chloro-9-fluoro-17-hydroxy-16beta-methylpregna-1,4-diene-3,11,20-trione 17-butyrate', 'GNF-Pf-1500', 'MLS000028658', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16beta)-', 'DTXSID3046823', 'Emovate', 'MFCD00133196', '21-Chloro-9-fluoro-17-hydroxy-16beta-methylpregna-1,4-diene-3,11,20-trione butyrate', 'Molivate', 'SMR000058879', 'DTXCID1026823', 'Cloptison', 'CAS-25122-57-0', 'Clobetasone butyrate [USAN:JAN]', 'EINECS 246-635-9', 'SN 203', 'UNII-8U0H6XI6EO', 'CCI-5537', 'ClofAsone Butyrate', 'Kindavate (TN)', 'NCGC00181043-01', 'clobetasone-butyrate', 'Opera_ID_1547', '21-Chloro-9-fluoro-17-hydroxy-16-beta-methylpregna-1,4-diene,3,11,20-trione butyrate', 'SCHEMBL36599', 'MLS001076290', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16-beta)-', 'Clobetasone butyrate, >=98%', 'CHEMBL577673', 'CHEBI:31415', 'Clobetasone butyrate (JAN/USAN)', 'FBRAWBYQGRLCEK-AVVSTMBFSA-N', 'CLOBETASONE BUTYRATE [JAN]', 'HMS2234B13', 'CLOBETASONE BUTYRATE [USAN]', 'HY-B1616', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16.beta.)-', 'Tox21_112691', 'CLOBETASONE BUTYRATE [MART.]', 's6587', 'CLOBETASONE BUTYRATE [WHO-DD]', 'AKOS037748814', 'CLOBETASONE 17-BUTYRATE [MI]', 'Tox21_112691_1', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-17-hydroxy-16-beta-methyl-, butyrate', 'NCGC00022019-03', '[(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate', 'AS-14689', 'CLOBETASONE BUTYRATE [EP MONOGRAPH]', 'Clobetasone butyrate for system suitability', 'GR-2/1214', 'C3510', 'CS-0013549', 'NS00015388', 'D01273', 'T70655', 'A924946', 'SR-01000000249', 'SR-01000000249-3', 'W-107264', 'Q27271005', 'Clobetasone butyrate, European Pharmacopoeia (EP) Reference Standard', '(16beta)-21-Chloro-9-fluoro-16-methyl-3,11,20-trioxopregna-1,4-dien-17-yl butyrate', 'Clobetasone butyrate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16b)-', 'clobetasone butyrate', 'Clobetasone butyrate', '25122-57-0']	478.19223	4.701400000000005	positive	mcedrug	pluskal_fda_drugs_5005_C14_id
ZXERDUOLZKYMJM-ZWECCWDJSA-N	ZXERDUOLZKYMJM	CCC1C(O)C2C3CCC(C(C)CCC(=O)O)C3(C)CCC2C2(C)CCC(O)CC12	CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12	Obeticholic acid	['Obeticholic acid', '459789-99-2', '6-ECDCA', 'INT-747', '6-Ethylchenodeoxycholic acid', 'Ocaliva', 'Obetichloic acid', 'INT747', '6alpha-Ethyl-chenodeoxycholic acid', '6-Ethyl-CDCA', 'INT 747', 'DSP-1747', '6ECDCA', 'UNII-0462Z4S4OZ', '6-Et CDCA', '6alpha-ethylchenodeoxycholic acid', 'DSP1747', '0462Z4S4OZ', '6-ETHYL-CHENODEOXYCHOLIC ACID', 'Obeticholic acid (INT-747)', 'CHEBI:43602', 'DTXSID20196671', '6-alpha-ethylchenodeoxycholic acid', '(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid', '(4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethyl-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid', '(R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'Obeticholic acid [USAN]', '6-ethyl chenodeoxycholic acid', 'Obeticholic acid [USAN:INN]', 'acido obeticolico', '1osv', 'acide obeticholique', 'acidum obeticholicum', 'Ocaliva (TN)', '6-ethyl-3,7-dihydroxycholan-24-oic acid', '6-ECDCA; Obeticholic acid', 'OBETICHOLIC ACID [MI]', 'SCHEMBL715823', 'OBETICHOLIC ACID [INN]', 'OBETICHOLIC ACID [JAN]', 'CHEMBL566315', 'GTPL3435', '(3alpha,5beta,6alpha,7alpha)-6-Ethyl-3,7-dihydroxycholan-24-oic acid', 'BDBM21675', 'A05AA04', 'DTXCID60119162', 'EX-A387', 'OBETICHOLIC ACID [WHO-DD]', 'ZXERDUOLZKYMJM-ZWECCWDJSA-N', 'Obeticholic acid (JAN/USAN/INN)', 'AMY16595', 'HB3731', 'AKOS024259126', 'Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3alpha,5beta,6alpha,7alpha)-', 'OBETICHOLIC ACID [ORANGE BOOK]', 'CS-3813', 'DB05990', 'GS-6103', 'NCGC00480885-01', 'HY-12222', 'NS00071049', 'D09360', 'P16663', 'A854341', 'EN300-20332085', 'Q15708271', '3A, 7A -DIHYDROXY-6A -ETHYL-5B-CHOLAN-24-OIC ACID', '3alpha,7alpha-dihydroxy-6alpha-ethyl-5beta-cholan-24-oic acid', '(3alpha,5beta,6alpha,7alpha,8xi)-6-Ethyl-3,7-dihydroxycholan-24-oic acid', '(3beta,5beta,6alpha,7beta)-6-ethyl-3,7-dihydroxycholan-24-oic acid', '(3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-6-ETHYL-3,7-DIHYDROXYCHOLAN-24-OIC ACID', '(4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(R)-4-((3R,7R,8S,9S,10S,13R,14S,17R)-6-Ethyl-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'CHOLAN-24-OIC ACID, 6-ETHYL-3,7-DIHYDROXY-, (3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-', 'Obeticholic acid', 'Obeticholic acid', '459789-99-2']	420.32396	5.114000000000006	negative	mcedrug	pluskal_fda_drugs_5005_C14_id
VSWBSWWIRNCQIJ-HUUCEWRRSA-N	VSWBSWWIRNCQIJ	CN1CC2c3c(cccc3)Oc3c(cc(Cl)cc3)C2C1	CN1C[C@@H]2c3c(cccc3)Oc3c(cc(Cl)cc3)[C@H]2C1	Asenapine	['Asenapine', '65576-45-6', '(S,S)-asenapine', 'UNII-JKZ19V908O', 'JKZ19V908O', 'CHEBI:71257', 'HSDB 8061', 'EINECS 265-829-4', '135883-07-7', 'Org5222', 'CHEMBL504548', 'Secuado (transdermal asenapine)', 'Asenapine (INN)', 'ASENAPINE [INN]', 'trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-', 'Asenapine [INN:BAN]', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),7,9,11,14,16-hexaene', '(3ARS,12BRS)-5-CHLORO-2-METHYL-2,3,3A,12B-TETRAHYDRO-1H-DIBENZO(2,3:6,7)OXEPINO(4,5-C)PYRROLE', '(3aS,12bS)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole', '(3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole', 'DTXCID3028974', 'asenapina', 'asenapinum', 'Secuado', '(+-)-asenapine', 'Secuado (TN)', 'ASENAPINE [MI]', 'ASENAPINE [VANDF]', 'GTPL22', 'ASENAPINE [WHO-DD]', 'SCHEMBL678411', 'AMY195', 'ASENAPINE [ORANGE BOOK]', 'CHEBI:71253', 'N05AH05', 'VSWBSWWIRNCQIJ-HUUCEWRRSA-N', 'BCPP000385', 'BDBM50549038', 'PDSP1_001600', 'PDSP2_001584', 'AKOS015918056', 'BCP9000326', 'CS-0009346', 'NS00035896', 'NS00068086', '65576-45-6 pound not85650-56-2', 'D11769', 'AB01274757-01', 'AB01274757_02', 'EN300-22049456', 'Q27074536', '(3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2, 3:6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenzo[2,3;6,7]-oxepino[4,5-c]pyrrole', 'trans-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]-pyrrole', '(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0?,?.0?,??]octadeca-1(18),7,9,11,14,16-hexaene', '1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-', 'rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole', 'Asenapine (hydrochloride)', '1412458-61-7', 'Asenapine', 'Asenapine (hydrochloride)', '1412458-61-7']	285.092042	3.224260000000002	positive	mcedrug	pluskal_fda_drugs_5005_C14_id
FFGPTBGBLSHEPO-UHFFFAOYSA-N	FFGPTBGBLSHEPO	NC(=O)N1c2ccccc2C=Cc2ccccc21	NC(=O)N1c2ccccc2C=Cc2ccccc21	carbamazepine	['carbamazepine', '298-46-4', 'Tegretol', 'Carbamazepen', 'Biston', 'Finlepsin', 'Equetro', 'Tegretal', '5H-Dibenzo[b,f]azepine-5-carboxamide', 'Carbazepine', 'Timonil', '5H-Dibenz[b,f]azepine-5-carboxamide', 'Carbamezepine', 'Karbamazepin', 'Carbatrol', 'Neurotol', 'Stazepine', 'Telesmin', 'Epitol', 'Lexin', 'Tegretol-Xr', 'Carbamazepinum', 'Carbamazepin', 'Teril', 'Geigy 32883', 'Carbamazepina', 'Amizepin', 'Bipotrol', 'Carnexiv', 'Sirtal', 'benzo[b][1]benzazepine-11-carboxamide', '5H-Dibenz(b,f)azepine-5-carboxamide', '5-Carbamyl-5H-dibenzo(b,f)azepine', '5-Carbamoyl-5H-dibenzo(b,f)azepine', 'Calepsin', '5-Carbamoyl-5H-dibenz(b,f)azepine', 'Karbelex', 'Neurotop', 'G-32883', 'NSC 169864', 'Carbamazepine Anhydrous', '5-Carbamoyl-5H-dibenz[b,f]azepine', 'G 32883', 'CHEBI:3387', 'HSDB 3019', 'Carbatrol extended-release', 'Carbamazepinum [INN-Latin]', 'EINECS 206-062-7', 'MFCD00005073', 'Carbamazepina [INN-Spanish]', 'Carbamazepine extended release', '5-Carbamyldibenzo(b,f)azepine', 'NSC-169864', 'BRN 1246090', '5-Carbamoyldibenzo(b,f)azepine', 'DTXSID4022731', 'UNII-33CM23913M', 'NSC169864', 'CHEMBL108', '33CM23913M', 'MLS000069652', 'DTXCID902731', 'CBZ', 'NCGC00015234-11', 'Carbamazepine [USAN:USP:INN:BAN:JAN]', 'CAS-298-46-4', 'SMR000058201', 'Stazepin', 'Carbamazepinum (INN-Latin)', 'Carbamazepina (INN-Spanish)', 'CARBAMAZEPINE (MART.)', 'CARBAMAZEPINE [MART.]', 'CARBAMAZEPINE (USP-RS)', 'CARBAMAZEPINE [USP-RS]', '5H-dibenzo[b,f]azepine-5-carboxamide;Oxcarbazepine IMpurity A', 'Carbelan', 'CARBAMAZEPINE (EP MONOGRAPH)', 'CARBAMAZEPINE (USP IMPURITY)', 'CARBAMAZEPINE [EP MONOGRAPH]', 'CARBAMAZEPINE [USP IMPURITY]', 'CARBAMAZEPINE (USP MONOGRAPH)', 'CARBAMAZEPINE [USP MONOGRAPH]', 'Tegretol Cr', '5H-dibenzo(b,f)azepine-5-carboxamide', 'Carbamazepine (USAN:USP:INN:BAN:JAN)', 'SMR001227191', 'OXCARBAZEPINE IMPURITY A (EP IMPURITY)', 'OXCARBAZEPINE IMPURITY A [EP IMPURITY]', 'SR-01000000229', 'Carbmazepine', 'Trimonil', 'CarbamazepineER', 'Neurotop retard', 'TegretolXR', 'Carbamazepine ER', 'dibenzo[b,f]azepine-5-carboxamide', 'Tegretol (TN)', 'N6W', 'Prestwick_104', 'Equetro (TN)', 'Carbamazepine, powder', 'Opera_ID_72', 'Spectrum_000096', 'Prestwick0_000052', 'Prestwick1_000052', 'Prestwick2_000052', 'Prestwick3_000052', 'Spectrum2_000125', 'Spectrum3_000325', 'Spectrum4_000262', 'Spectrum5_000936', 'Carbamazepine (Carbatrol)', 'Lopac-C-4024', 'ChemDiv1_018966', 'CARBAMAZEPINE [MI]', 'CBChromo1_000350', 'Epitope ID:174842', 'Iminostilbene-N-carboxamide', 'CARBAMAZEPINE [INN]', 'CARBAMAZEPINE [JAN]', 'CARBAMAZEPINE [HSDB]', 'CARBAMAZEPINE [USAN]', 'Lopac0_000292', 'Oprea1_790775', 'SCHEMBL21639', 'BSPBio_000203', 'BSPBio_001929', 'CARBAMAZEPINE [VANDF]', 'KBioGR_000724', 'KBioSS_000516', 'MLS001055475', 'MLS001074172', 'MLS002548877', 'BIDD:GT0479', 'DivK1c_000388', 'DivK1c_003750', 'SPECTRUM1500159', 'SPBio_000170', 'SPBio_002124', 'CARBAMAZEPINE [WHO-DD]', 'CARBAMAZEPINE [WHO-IP]', 'BPBio1_000225', 'GTPL5339', 'SCHEMBL19838283', 'HMS501D10', 'HMS640O02', 'KBio1_000388', 'KBio2_000516', 'KBio2_003084', 'KBio2_005652', 'KBio3_001149', 'WLN: T C676 BNJ BVZ', 'Carbamazepine (JP17/USP/INN)', 'CBZ;NSC 169864', 'N03AF01', 'SPD-417', 'Carbamazepine, analytical standard', 'NINDS_000388', 'Carbamazepine, 1mg/ml in Methanol', 'HMS1568K05', 'HMS1920I17', 'HMS2090M07', 'HMS2091O19', 'HMS2095K05', 'HMS2233G16', 'HMS3039K09', 'HMS3259B21', 'HMS3260L06', 'HMS3372J13', 'HMS3657G03', 'HMS3712K05', 'HMS3747E03', 'Pharmakon1600-01500159', 'CARBAMAZEPINE [ORANGE BOOK]', 'BCP21380', 'HY-B0246', '5-Carbomoyl-5H-dibenzo(b,f)azepine', 'Tox21_110104', 'Tox21_202273', 'Tox21_300195', 'Tox21_500292', 'AC2074', 'BDBM50003659', 'CCG-38931', 'NSC755920', 's1693', '11-benzo[b][1]benzazepinecarboxamide', '5H-Dibenz[b,f]azepine-5-carboxamine', '5H-Dibenzo(b,f)azepin-5-carboxamide', 'Carbamazepine 1.0 mg/ml in Methanol', 'CARBAMAZEPINUM [WHO-IP LATIN]', 'AKOS003235644', 'AKOS025397243', 'Tox21_110104_1', 'AC-9538', 'DB00564', 'KS-5146', 'LP00292', 'NC00679', 'NSC-755920', 'SDCCGSBI-0050280.P005', '2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carboxamide', 'CDS1_002710', 'IDI1_000388', '5H-Dibenzo[b,f]azepine-5-carboxamide #', 'NCGC00015234-01', 'NCGC00015234-02', 'NCGC00015234-03', 'NCGC00015234-04', 'NCGC00015234-05', 'NCGC00015234-06', 'NCGC00015234-07', 'NCGC00015234-08', 'NCGC00015234-09', 'NCGC00015234-10', 'NCGC00015234-12', 'NCGC00015234-13', 'NCGC00015234-14', 'NCGC00015234-15', 'NCGC00015234-16', 'NCGC00015234-18', 'NCGC00015234-19', 'NCGC00015234-33', 'NCGC00023877-03', 'NCGC00023877-04', 'NCGC00023877-05', 'NCGC00023877-06', 'NCGC00023877-07', 'NCGC00023877-08', 'NCGC00253982-01', 'NCGC00259822-01', 'NCGC00260977-01', 'BC166161', 'SY002823', '(z)-5h-dibenzo[b,f]azepine-5-carboxamide', 'SBI-0050280.P004', 'Dibenzo[b,f]azepine-5-carboxylic acid amide', 'EU-0100292', 'NS00000207', 'SW220141-1', 'EN300-21678', 'BIM-0050280.0001', 'C 4024', 'C06868', 'Carbamazepine, meets USP testing specifications', 'D00252', '5H-Dibenz(b,f)azepine-5-carboxamide maleic acid', '5H-Dibenz(b,f)azepine-5-carboxamide oxalic acid', 'AB00051931-17', 'AB00051931-18', 'AB00051931_19', 'AB00051931_20', 'A820074', 'Q410412', 'carbamazepine host structure with maleic acid removed', 'carbamazepine host structure with oxalic acid removed', 'Q-200792', 'SR-01000000229-2', 'SR-01000000229-4', 'SR-01000000229-7', '5H-Dibenz(b,f)azepine-5-carboxamide DL-tartaric acid', 'BRD-K71799949-001-06-7', 'F0348-2551', 'Z104508594', 'carbamazepine host structure with DL-tartaric acid removed', 'Dibenzo[b,f]azepine-5-carboxylic acid amide(Carbamazepine)', 'carbamazepine host structure with 4-hydroxybenzoic acid removed', 'Carbamazepine, British Pharmacopoeia (BP) Reference Standard', 'Carbamazepine, European Pharmacopoeia (EP) Reference Standard', 'Carbamazepine, United States Pharmacopeia (USP) Reference Standard', '2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide', 'Carbamazepine, Pharmaceutical Secondary Standard; Certified Reference Material', 'carbamazepine', 'Carbamazepine', '298-46-4']	236.094963	2.516560000000001	positive	mcedrug	pluskal_fda_drugs_5005_C14_id
ANEBWFXPVPTEET-UHFFFAOYSA-N	ANEBWFXPVPTEET	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1	manidipine	['manidipine', '89226-50-6', 'Franidipine', '120092-68-4', 'Artedil', 'Iperten', 'Manidipine 6300', '3-(2-(4-Benzhydrylpiperazin-1-yl)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Manidipine [INN]', 'Manidipine (Manyper)', '(+)-Manidipine-d4', 'CV 4093', 'CHEMBL312176', '5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Manidipine (INN)', 'MFCD00871291', '6O4754US88', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[4-(diphenylmethyl)-1-piperazinyl]ethyl] 5-methyl ester', 'CV4093', '2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[2-[4-(diphenylmethyl)-1-piperazinyl]ethyl] ester O3-methyl ester', '3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-,2-[4-(diphenylmethyl)-1-piperazinyl]ethyl methyl ester, (A+/-)-', 'SMR003500793', '(+/-)-Manidipine', 'NCGC00167493-01', 'NCGC00167493-04', 'Manidipine 6300 [INN]', 'UNII-6O4754US88', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-(2-(4-(DIPHENYLMETHYL)-1-PIPERAZINYL)ETHYL) 5-METHYL ESTER', 'Artedil (TN)', '2-(4-Diphenylmethyl-1-piperazinyl)ethyl methyl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', 'MANIDIPINE [MI]', 'Manidipine(CV-4093)', 'MANIDIPINE [WHO-DD]', 'SCHEMBL49368', 'MLS004774156', 'MLS006011791', 'DTXSID2043745', 'GTPL11739', 'ANEBWFXPVPTEET-UHFFFAOYSA-N', 'CHEBI:135849', 'HMS2089K12', 'HMS3264H11', 'HMS3656C06', 'HMS3884D21', 'BCP21717', 'HY-B0419', 'BDBM50227969', 's2481', 'AKOS003589070', 'AKOS016842350', 'BCP9000893', 'BCP9000919', 'CCG-213069', 'DB09238', 'DS-1275', 'NCGC00167493-02', 'NCGC00167493-03', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl methyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(4-(diphenylmethyl)-1-piperazinyl)ethyl methyl ester', '3-{2-[4-(diphenylmethyl)piperazin-1-yl]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'SY112666', 'FT-0631098', 'FT-0670936', 'FT-0670937', 'FT-0670938', 'FT-0670939', 'FT-0670940', 'NS00001355', 'SW219347-1', 'D08155', 'AB01274741-01', 'AB01274741-02', 'AB01274741-03', 'AB01274741_04', 'AB01274741_05', 'A804429', 'A861268', 'Q921133', 'SR-05000002134', 'SR-05000002134-1', 'BRD-A90695733-001-01-7', 'CV 4093;CV-4093;CV4093;Franidipine;89226-50-6', '2-(4-(DIPHENYLMETHYL)-1-PIPERAZINYL)ETHYL METHYL (+/-)-1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINECARBOXYLATE', '3-(2-(4-Benzhydrylpiperazin-1-yl)ethyl)5-methyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Manidipine (dihydrochloride)', '89226-75-5', 'manidipine', 'Manidipine (dihydrochloride)', '89226-75-5']	610.279135	4.408260000000003	both	mcedrug	pluskal_fda_drugs_5005_C15_id
HHJIUUAMYGBVSD-YTFFSALGSA-N	HHJIUUAMYGBVSD	CCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	diflucortolone valerate	['diflucortolone valerate', 'Diflucortolone 21-valerate', '59198-70-8', 'Diflucortolone valerate [JAN]', 'Nerisona', 'DTXSID1048598', 'Nerisone', 'Temetex', 'Texmeten', '1A63Z067C8', '[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate', 'Afusona', 'DTXCID1028524', 'Difluocortolone valerianate', 'CAS-59198-70-8', 'Diflucortolonevalerate', 'Diflucortolonvalerianat', 'Diflucortolonvalerianat [German]', 'Difluocortolone Valerate', 'EINECS 261-655-8', 'BRN 2030579', 'UNII-1A63Z067C8', 'NCGC00183100-01', 'Afusona (TN)', '6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-valerate', 'SCHEMBL3015', '6-alpha,9-Difluoro-11-beta-hydroxy-16-alpha-methyl-21-valeryloxy-1,4-pregnadiene-3,20-dione', '6-alpha,9-Difluoro-11-beta-hydroxy-21-valeryloxy-16-alpha-methyl-1,4-pregnadiene-3,20-dione', 'CHEMBL2358130', 'Diflucortolone valerate (JP17)', 'CHEBI:31484', 'HHJIUUAMYGBVSD-YTFFSALGSA-N', 'Tox21_112929', 'HY-U00058', 's5414', 'Diflucortolone valerate Assay Standard', 'AKOS015901782', 'Tox21_112929_1', 'CCG-269528', 'DIFLUCORTOLONE VALERATE [MART.]', 'DIFLUCORTOLONE VALERATE [WHO-DD]', 'Diflucortolone valerate impurity standard', 'DIFLUCORTOLONE 21-VALERATE [MI]', 'NCGC00263574-01', 'Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11-hydroxy-16-methyl-21-((1-oxopentyl)oxy)-, (6-alpha,11-beta,16-alpha)-', 'CS-0021944', 'NS00055473', 'D01764', 'E86978', 'Q-200986', 'Q10860261', 'diflucortolone valerate', 'Diflucortolone valerate', '59198-70-8']	478.253081	4.469900000000004	both	mcedrug	pluskal_fda_drugs_5005_C15_id
WSEQXVZVJXJVFP-UHFFFAOYSA-N	WSEQXVZVJXJVFP	CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2	CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2	citalopram	"['citalopram', '59729-33-8', 'Nitalapram', 'Cipram', 'Celexa', 'Citalopramum', 'Citadur', 'Citalopramum [INN-Latin]', 'Bonitrile', '1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile', '[3H]Citalopram', 'UNII-0DHU5B8D6V', 'EINECS 261-891-1', '0DHU5B8D6V', 'Lu 10-171', '1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile', 'Lu-10-171', 'CHEMBL549', 'Citalopram [USP:INN:BAN]', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile', '1,3-Dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile', 'Cytalopram', 'DTXSID8022826', 'CHEBI:77397', 'HSDB 7042', 'LU-10171B', '5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-', '[3H]-Citalopram', 'Citalopramum (INN-Latin)', 'CITALOPRAM (MART.)', 'CITALOPRAM [MART.]', '5-Isobenzofurancarbonitrile, 1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-', '5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-', '5-Isobenzofurancarbonitrile,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-', 'Citalopram (USP:INN:BAN)', 'CITALOPRAM (USP IMPURITY)', 'CITALOPRAM [USP IMPURITY]', 'Perrigo citalopram', 'SMR000465669', 'Citadur (TN)', 'Citalopram (USP/INN)', '1-[3-(dimethylamino)propyl]-1-(p-fluorophenyl)-5-phthalancarbonitrile', '[3H]Cytalopram', '[3H]Escitalopram', '[3H]Lexapro', 'Citalopramum (Latin)', '1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile', 'CITALOPRAM [MI]', 'CITALOPRAM [INN]', 'Prestwick3_000692', 'SCHEMBL946', 'CITALOPRAM [VANDF]', 'CITALOPRAM [WHO-DD]', 'Lopac0_000258', 'BSPBio_000843', 'MLS000028578', 'MLS006011858', 'BPBio1_000929', 'CHEBI:3723', 'DTXCID802826', 'GTPL4621', 'GTPL7547', 'BDBM25870', 'WSEQXVZVJXJVFP-UHFFFAOYSA-', 'N06AB04', 'PS18 - Citalopram/Norcitalopram', 'HMS2090O09', 'HMS2093A14', 'HMS3259B10', 'AKOS005711003', 'AC-8894', 'CCG-204353', 'DB00215', 'NC00711', 'SDCCGSBI-0050246.P003', '1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carb onitrile', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile', 'MRF-0000302', 'NCGC00015267-04', 'NCGC00015267-05', 'NCGC00015267-07', 'NCGC00015267-09', 'NCGC00015267-11', 'NCGC00015267-12', 'NCGC00015267-20', 'NCGC00025160-02', 'AS-76503', 'SBI-0050246.P002', 'HY-121203', 'AB00513896', 'C3149', 'CS-0081223', 'FT-0657967', 'FT-0660873', 'NS00000035', 'C07572', 'D07704', 'EN300-304884', 'AB00513896-09', 'AB00513896-11', 'AB00513896_12', 'AB00513896_13', 'A832440', 'L001223', 'Q409672', 'SR-01000003129-8', 'BRD-A47598013-004-02-0', 'BRD-A47598013-004-06-1', ""1-(3'-dimethylaminopropyl)-1-(4'-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile"", ""1-(3-(dimethylamino)propyl)-1-(4'-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile"", '1-(3-Dimethylamino-propyl)-1-(4-fluoro-phenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile', '1-[3-(dimethylamino) propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuran carbonitrile', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro[3,4]benzofuran-5-carbonitrile', '5-Cyano-1-(4-fluorophenyl)-1-(3-dimethylaminopropyl)-1,3-dihydro-isobenzofuran', 'rac-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile', 'InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3', 'citalopram hydrobromide', '59729-32-7', 'Citalopram HBr', 'Cipramil', '1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide', 'Elopram', 'Seropram', 'Bonitrile HBr', 'Nitalapram HBr', 'Lu 10-171-B', 'Citalopram (hydrobromide)', 'CITALOPRAM, HYDROBROMIDE SALT', 'EINECS 261-890-6', 'Citalopram (as hydrobromide)', 'NSC-758684', 'UNII-I1E9D14F36', 'Lu 10-171 HBr', 'I1E9D14F36', 'LU-10-171-B', '1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile hydrobromide', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide', 'Citalopram.HBr', '(S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide', 'DTXSID40872344', 'Citalopram hydrobromide [USAN:USP]', 'MFCD02101306', '1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile monohydrobromide', 'NSC 758684', '5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, monohydrobromide', '59729-32-7 (HBr)', 'Citalopram hydrobromide (USAN:USP)', 'Prepram HBr', 'CITALOPRAM HYDROBROMIDE (MART.)', 'CITALOPRAM HYDROBROMIDE [MART.]', 'C20H22BrFN2O', '1-(3-(DIMETHYLAMINO)PROPYL)-1-(P-FLUOROPHENYL)-5-PHTHALANCARBONITRILE MONOHBR', 'CITALOPRAM HYDROBROMIDE (USP-RS)', 'CITALOPRAM HYDROBROMIDE [USP-RS]', ""1-(3-DIMETHYLAMINOPROPYL)-1-(4'-FLUOROPHENYL)-1, 3-DIHYDROISOBENZOFURAN-5-CARBONITRILE HBR"", ""1-(3-DIMETHYLAMINOPROPYL)-1-(4'-FLUOROPHENYL)-1, 3-DIHYDROISOBENZOFURAN-5-CARBONITRILE HYDROBROMIDE"", '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide', '5-ISOBENZOFURANCARBONITRILE, 1-(3-(DIMETHYLAMINO)PROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-, MONOHBR', 'SMR000326936', 'Citalopram hydrobromide [USAN]', 'CITALOPRAM HYDROBROMIDE (EP MONOGRAPH)', 'CITALOPRAM HYDROBROMIDE (USP IMPURITY)', 'CITALOPRAM HYDROBROMIDE [EP MONOGRAPH]', 'CITALOPRAM HYDROBROMIDE [USP IMPURITY]', 'CITALOPRAM HYDROBROMIDE (USP MONOGRAPH)', 'CITALOPRAM HYDROBROMIDE [USP MONOGRAPH]', 'SR-01000003129', '1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile monohydrobromide', 'C20H21FN2O.HBr', 'Apertia', 'Prisdal', 'Lupram', 'Sepram', '1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Hydrobromide', 'Celexa (TN)', 'CPD000326936', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile', '1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile monohydrobromide', 'SCHEMBL1118', 'MLS000758293', 'MLS000860078', 'MLS001401376', 'MLS002222294', 'Citalopram hydrobromide (USP)', 'CHEBI:3724', 'CHEMBL1200781', 'DTXCID60819993', 'WIHMBLDNRMIGDW-UHFFFAOYSA-N', 'Pharmakon1600-01504172', 'Citalopram hydrogen bromide- Bio-X', 'HY-B1287', 'Lu-10-171B', 'CITALOPRAM HYDROBROMIDE [MI]', 'Citalopram.HBr, 1mg/ml in Methanol', 'Tox21_500258', 'HB2142', 'NSC758684', 's4749', 'ZD 211', 'ZD-211', 'CITALOPRAM HYDROBROMIDE [HSDB]', 'AKOS005145738', 'AB10921', 'AC-1595', 'BCP9000537', 'CCG-101022', 'CCG-213271', 'CITALOPRAM HYDROBROMIDE [VANDF]', 'CS-4735', 'KS-1043', 'LP00258', 'NC00272', 'CITALOPRAM HYDROBROMIDE [WHO-DD]', 'NCGC00093717-01', 'NCGC00093717-02', 'NCGC00093717-03', 'NCGC00260943-01', 'BC164316', 'Citalopram hydrobromide, >=98% (HPLC)', 'C2370', 'CITALOPRAM HYDROBROMIDE [ORANGE BOOK]', 'EU-0100258', 'FT-0600173', 'NS00088112', 'C 7861', 'C75790', 'D00822', 'EN300-122615', 'A832439', 'Q-200865', 'SR-01000003129-2', 'SR-01000003129-4', 'W-105304', 'Citalopram hydrobromide 100 microg/mL in Acetonitrile', 'Q27280253', 'SR-01000003129-10', 'Z1550648760', 'Citalopram hydrobromide, European Pharmacopoeia (EP) Reference Standard', 'Citalopram hydrobromide, United States Pharmacopeia (USP) Reference Standard', 'Citalopram for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Citalopram Hydrobromide, Pharmaceutical Secondary Standard; Certified Reference Material', '1-(3-Dimethylamino-propyl)-1-(4-fluoro-phenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile hydrobromide', '1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitril e hydrobromide', '5-ISOBENZOFURANCARBONITRILE, 1-[3-(DIMETHYLAMINO)PROPYL]-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-, HYDROBROMIDE (1:1)', 'citalopram', 'Citalopram (hydrobromide)', '59729-32-7']"	324.163792	3.594140000000002	positive	mcedrug	pluskal_fda_drugs_5005_C15_id
HDWIHXWEUNVBIY-UHFFFAOYSA-N	HDWIHXWEUNVBIY	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O	BENDROFLUMETHIAZIDE	['BENDROFLUMETHIAZIDE', 'Bendrofluazide', '73-48-3', 'Naturetin', 'Aprinox', 'Benzhydroflumethiazide', 'Benzylrodiuran', 'Pluryl', 'Bentride', 'Berkozide', 'Bristuric', 'Bristuron', 'Flumesil', 'Niagaril', 'Plusuril', 'Poliuron', 'Sinesalin', 'Sodiuretic', 'Thiazidico', 'Benuron', 'Centyl', 'Intolex', 'Nikion', 'Orsile', 'Pluryle', 'Repicin', 'Salural', 'Salures', 'Urlea', 'Benzylhydroflumethiazide', 'Neo-naclex', 'Neo-rontyl', 'Relan beta', 'BHFT', 'Livesan', 'Benzydroflumethiazide', 'Bendroflumethiazidum', 'Naturine', 'Rauzide', 'Naturetin-2.5', 'bendrofumethiazide', 'Bendroflumethazide', 'Bendroflumetiazida', 'Rautrax N', 'Nateretin', 'Bendroflumetiazide', 'NATURETIN-5', 'NATURETIN-10', 'Be 724-A', 'Bendroflumethiazidum [INN-Latin]', 'Bendroflumetiazida [INN-Spanish]', 'BL H368', 'FT 81', 'HSDB 3293', 'NeoNaClex', 'UNII-5Q52X6ICJI', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-, 1,1-dioxide', 'EINECS 200-800-1', '5Q52X6ICJI', 'NSC-758229', 'BRN 0373316', 'CHEBI:3013', 'DTXSID5022647', '3-Benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-Trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine, 1,1-dioxide', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-benzyl-3,4-dihydro-6-(trifluoromethyl)-, 1,1-dioxide', '3-Benzyl-6-trifluoromethyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine, 1,1-dioxide', 'MLS000028558', 'DTXCID402647', '4-27-00-08041 (Beilstein Handbook Reference)', '6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', 'NSC 758229', 'Bendroflumethiazide [USP:INN:BAN:JAN]', 'Flumersil', 'Naigaril', 'SMR000058802', 'Benzy-rodiuran', 'CORZIDE COMPONENT BENDROFLUMETHIAZIDE', 'BENDROFLUMETHIAZIDE COMPONENT OF CORZIDE', '3-Benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'Bendroflumetiazide [DCIT]', 'Bendroflumethiazidum (INN-Latin)', 'Bendroflumetiazida (INN-Spanish)', 'BENDROFLUMETHIAZIDE (MART.)', 'BENDROFLUMETHIAZIDE [MART.]', 'BENDROFLUMETHIAZIDE (USP-RS)', 'BENDROFLUMETHIAZIDE [USP-RS]', '3-Benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4- benzothiadiazine-7-sulfonamide', 'BENDROFLUMETHIAZIDE (EP IMPURITY)', 'Bendroflumethiazide (USP:INN:BAN:JAN)', 'BENDROFLUMETHIAZIDE [EP IMPURITY]', 'Naturetin (TN)', '(+/-)-3-BENZYL-3,4-DIHYDRO-6-(TRIFLUOROMETHYL)-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE', 'BENDROFLUMETHIAZIDE (EP MONOGRAPH)', 'BENDROFLUMETHIAZIDE [EP MONOGRAPH]', 'BENDROFLUMETHIAZIDE (USP MONOGRAPH)', 'BENDROFLUMETHIAZIDE [USP MONOGRAPH]', 'SR-01000000103', 'Bendroflumethiazide [INN]', 'Bendroflumethiazid', 'CAS-73-48-3', 'Relan .beta.', 'NCGC00016312-01', 'Bendroflumethiazide (JAN/USP/INN)', 'Prestwick_992', 'RELAN', 'rac Bendroflumethiazide', 'Spectrum_001386', 'Opera_ID_1043', 'Prestwick0_000784', 'Prestwick1_000784', 'Prestwick2_000784', 'Prestwick3_000784', 'Spectrum2_001524', 'Spectrum3_001558', 'Spectrum4_000774', 'Spectrum5_001016', 'CHEMBL1684', 'SCHEMBL26016', 'BSPBio_000888', 'BSPBio_003036', 'KBioGR_001188', 'KBioSS_001866', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-benzyl-3,4-dihydro-6-(trifluoromethyl)-,1,1-dioxide', 'MLS001076062', 'MLS002548857', 'DivK1c_000274', 'SPECTRUM1503104', 'SPBio_001308', 'SPBio_002827', '(.+/-.)-Bendroflumethiazide', 'BPBio1_000978', 'GTPL7122', 'BENDROFLUMETHIAZIDE [MI]', 'BENDROFLUMETHIAZIDE [JAN]', 'HMS500N16', 'KBio1_000274', 'KBio2_001866', 'KBio2_004434', 'KBio2_007002', 'KBio3_002536', 'BENDROFLUMETHIAZIDE [HSDB]', 'C03AA01', 'NINDS_000274', 'BENDROFLUMETHIAZIDE [VANDF]', 'HMS1570M10', 'HMS1922E15', 'HMS2092J16', 'HMS2097M10', 'HMS2230G10', 'HMS3259D17', 'HMS3370I20', 'HMS3714M10', 'Pharmakon1600-01503104', 'BCP24525', 'HY-B1363', 'BENDROFLUMETHIAZIDE [WHO-DD]', 'Tox21_110365', 'CCG-39302', 'MFCD00078963', 'NSC758229', 'AKOS024255718', 'Tox21_110365_1', 'Bendroflumethiazide, analytical standard', 'DB00436', 'HS-0095', 'NC00664', '3-Benzyl-6-trifluoromethyl-7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide', 'IDI1_000274', 'BENDROFLUMETHIAZIDE [ORANGE BOOK]', 'NCGC00018194-02', 'NCGC00018194-03', 'NCGC00018194-04', 'NCGC00018194-08', 'NCGC00089729-02', 'NCGC00089729-03', '(+-)-3-Benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-, 1,1-dioxide, (+-)-', '3,4-Dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '3-(phenylmethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', 'SBI-0051772.P002', 'AB00052315', 'CS-0013104', 'EU-0009291', 'NS00007673', 'SW028069-4', 'UNM000000601501', 'C07758', 'D00650', 'AB00052315_15', 'AB00052315_16', 'A851258', 'Q1169164', 'SR-01000000103-2', 'SR-01000000103-4', 'BRD-A80017228-001-05-9', 'BRD-A80017228-001-15-8', 'Z1575277625', 'Bendroflumethiazide, British Pharmacopoeia (BP) Reference Standard', 'Bendroflumethiazide, European Pharmacopoeia (EP) Reference Standard', 'Bendroflumethiazide, United States Pharmacopeia (USP) Reference Standard', '3-Benzyl-6-trifluoromethyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', '+/--3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE, 3,4-DIHYDRO-3-(PHENYLMETHYL)-6-(TRIFLUOROMETHYL)-, 1,1-DIOXIDE, (+/-)-', '3,4-dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxide', '3-Benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide #', '3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', 'BENDROFLUMETHIAZIDE', 'Bendroflumethiazide', '73-48-3']	421.037783	0.91935	negative	mcedrug	pluskal_fda_drugs_5005_C15_id
LFQDNHWZDQTITF-UHFFFAOYSA-N	LFQDNHWZDQTITF	OB1OCc2c1ccc(F)c2	OB1OCc2c1ccc(F)c2	Tavaborole	['Tavaborole', '174671-46-6', 'AN-2690', '5-FLUOROBENZO[C][1,2]OXABOROL-1(3H)-OL', 'Kerydin', 'AN2690', '2,1-Benzoxaborole, 5-fluoro-1,3-dihydro-1-hydroxy-', 'AN 2690', '5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole', 'UNII-K124A4EUQ3', '5-fluoro-2,1-benzoxaborol-1(3H)-ol', 'Tavaborole [USAN]', 'K124A4EUQ3', 'CHEBI:77942', '5-fluoro-1-hydroxy-3H-2,1-benzoxaborole', '5-fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol', 'HSDB 8342', 'DTXSID00169888', 'Tavaborole (USAN)', 'MFCD10699483', '5-Fluoro-3H-benzo[c][1,2)oxaborol-1-ol', '5-fluoro-3H-benzo[c][1,2]oxaborol-1-ol', 'Tavaborole [USAN:INN]', 'tavaborol', 'tavaborolum', 'p-fluorbenzoxaborole', 'Kerydin (TN)', 'SCH-900340', 'Tavaborole (>90%)', 'TAVABOROLE [MI]', 'TAVABOROLE [INN]', 'AN-2690(Tavaborole)', 'TAVABOROLE [VANDF]', 'Tavaborole (AN-2690)', 'TAVABOROLE [WHO-DD]', 'SCHEMBL500016', 'CHEMBL443052', 'DTXCID5092379', 'TAVABOROLE [ORANGE BOOK]', 'D01AE24', 'LFQDNHWZDQTITF-UHFFFAOYSA-N', 'TAVABOROLE topical solution, 5%', 'BCP08730', 'EX-A1086', 'BDBM50370987', 's4996', 'AKOS006303927', 'CCG-266215', 'CS-1058', 'DB09041', 'DS-8392', 'MB08883', '5-Fluoro-1-hydroxy-2,1-benzoxaborolane', 'NCGC00264110-01', 'NCGC00264110-02', 'AC-30887', 'HY-10980', 'SY038332', 'FT-0697827', 'NS00073562', 'T3775', 'D10169', 'EN300-125084', 'F11396', '1,3-dihydro-5-fluoro-1-hydroxy-2,1-benzoxaborole', 'Q21011226', 'Z1198279578', 'Tavaborole', 'Tavaborole', '174671-46-6']	152.044488	-0.0113099999999999	missing	mcedrug	pluskal_fda_drugs_5005_C15_id
HPJKCIUCZWXJDR-UHFFFAOYSA-N	HPJKCIUCZWXJDR	N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1	N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1	letrozole	"['letrozole', '112809-51-5', 'Femara', ""4,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile"", 'Letrozol', 'CGS 20267', 'Letoval', 'CGS-20267', ""Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-"", ""4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile"", '4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile', 'Femera', ""4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile"", 'HSDB 7461', 'UNII-7LKK855W8I', ""4,4'-(1h-1,2,4-triazol-1-ylmethylene)bisbenzonitrile"", 'NSC-759652', '7LKK855W8I', 'CCRIS 8822', 'CHEBI:6413', 'DTXSID4023202', 'CHEMBL1444', '4-[(4-CYANOPHENYL)(1H-1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE', 'DTXCID503202', 'Letrozole [USAN:USP:INN:BAN]', 'NSC719345', 'NSC 759652', ""4,4'-(1h-1,2,4-triazol-1-ylmethylene) bis-benzonitrile"", 'NCGC00016973-01', 'CAS-112809-51-5', 'LETROZOLE (MART.)', 'LETROZOLE [MART.]', 'LETROZOLE (USP-RS)', 'LETROZOLE [USP-RS]', 'KISQALI FEMARA CO-PACK COMPONENT LETROZOLE', 'LETROZOLE COMPONENT OF KISQALI FEMARA CO-PACK', 'C17H11N5', 'LETROZOLE (EP IMPURITY)', 'LETROZOLE [EP IMPURITY]', 'LETROZOLE (EP MONOGRAPH)', 'LETROZOLE [EP MONOGRAPH]', 'LETROZOLE (USP MONOGRAPH)', 'LETROZOLE [USP MONOGRAPH]', 'Letrozole (USAN:USP:INN:BAN)', 'SMR000466343', 'Femara (TN)', 'LETRAZOLE', 'SR-01000759382', 'letrozolum', 'Letrozole (JAN/USP/INN)', ""4,4'-(1h-1,2,4-triazol-1-ylmethylene)bis-benzonitrile"", 'Letrozole Tablets', '1-[bis(4-cyanophenyl)methyl]-1,2,4-triazole', 'FEM-345', 'Femara, Letrozole', 'Letrozole- Bio-X', 'CGS20267', ""4,4'-(1H-1,2,4-triazol-1-yl-methylene)-bis(benzonitrile)"", 'LETROZOLE [INN]', 'LETROZOLE [JAN]', 'LETROZOLE [MI]', 'LETROZOLE [HSDB]', 'LETROZOLE [USAN]', 'Prestwick0_001025', 'Prestwick1_001025', 'Prestwick2_001025', 'Prestwick3_001025', 'Femara (TN) (Novartis)', 'LETROZOLE [WHO-DD]', 'SCHEMBL4331', '1-[Bis-(4-cyanophenyl)methyl]-1,2,4-triazole', 'BIDD:PXR0130', 'BSPBio_001209', 'MLS000759455', 'MLS001424038', 'MLS002584991', 'MLS006010040', 'BIDD:GT0015', 'SPBio_003070', 'BPBio1_001331', 'GTPL5209', 'LETROZOLE [ORANGE BOOK]', 'Letrozole, >=98% (HPLC)', 'BDBM13061', 'EX-A965', 'L02BG04', 'HMS1571M11', 'HMS2051E08', 'HMS2089L22', 'HMS2098M11', 'HMS2233C23', 'HMS3369E11', 'HMS3393E08', 'HMS3651K05', 'HMS3715M11', 'Pharmakon1600-01502354', 'AMY32541', 'BCP23354', 'Tox21_110719', 'Tox21_303572', 'MFCD00866241', 'NSC759652', 's1235', 'AKOS005145822', 'AB07525', 'AC-1193', 'BCP9000848', 'CCG-100849', 'CS-1776', 'DB01006', 'KS-1269', 'NC00099', 'NSC-719345', 'NCGC00016973-02', 'NCGC00016973-03', 'NCGC00016973-06', 'NCGC00257460-01', 'BL164620', 'HY-14248', 'BCP0726000213', '1-Bis(4-cyanophenyl)methyl-1,2,4-triazole', '4,2,4-Triazol-1-ylmethylene)dibenzonitrile', 'AB00514009', 'L0248', 'NS00000663', 'SW197294-4', 'A25380', 'C08163', 'D00964', 'EN300-264820', 'AB00514009-05', 'AB00514009-07', 'AB00514009-08', 'AB00514009-09', 'AB00514009_10', 'AB00514009_11', 'Q194974', 'W-60273', ""4,4'-(1,2,4-Triazol-1-ylmethylene)dibenzonitrile"", 'Q-201291', 'SR-01000759382-4', 'SR-01000759382-5', ""4,4'-(1H-1,2,4triazol-1-ylmethylene)dibenzonitrile"", 'BRD-K88789588-001-03-2', '4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile', 'F2173-0288', 'Z1741968261', ""4,4'-((1H-1,2,4-Triazol-1-yl)-methylene)dibenzonitrile"", 'Letrozole, European Pharmacopoeia (EP) Reference Standard', 'Letrozole, United States Pharmacopeia (USP) Reference Standard', '4-[1-(4-CYANOPHENYL)-1-(1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE', 'Letrozole, Pharmaceutical Secondary Standard; Certified Reference Material', 'letrozole', 'Letrozole', '112809-51-5']"	285.101445	2.44032	negative	mcedrug	pluskal_fda_drugs_5005_C15_id
IIVBFTNIGYRNQY-YQLZSBIMSA-N	IIVBFTNIGYRNQY	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	Nomegestrol acetate	['Nomegestrol acetate', '58652-20-3', 'Nomegestrol 17-acetate', 'TX 066', 'NOMAC', 'TX-066', '19-Norpregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-methyl-', 'Nomegestrol acetate [USAN]', 'ORG 10486-0', '[(8S,9S,10R,13S,14S,17R)-17-acetyl-6,13-dimethyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate', 'ORG-10486-0', 'MLS002154113', '17-alpha-Acetoxy-6-methyl-19-nor-4,6-pregnadiene-3,20-dione', '17-alpha-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione acetate', 'Nomegestrone acetate', '83J78V5W05', 'Nomegestrol acetate (USAN)', 'Lutenyl', 'Uniplant', 'Nomegestrol (acetate)', 'Lutenyl (TN)', '17-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione 17-acetate', 'EINECS 261-379-8', 'UNII-83J78V5W05', 'nomegestrol-acetate', 'Prestwick3_001033', 'SCHEMBL37517', 'BSPBio_001245', 'BPBio1_001370', 'CHEMBL1476022', '17-acetoxy-6-methyl-19-norpregna-4,6-diene-3,20-dione', 'DTXSID90207349', 'CHEBI:135564', 'IIVBFTNIGYRNQY-YQLZSBIMSA-N', 'HMS2098O07', 'HMS2230M23', 'HMS3715O07', 'BCP08358', 'NOMEGESTROL ACETATE [MART.]', 'MFCD00941390', 'NOMEGESTROL ACETATE [WHO-DD]', '19-Norpregna-4,6-diene-3,20-dione, 17-alpha-hydroxy-6-methyl-, acetate', 'AKOS015896563', 'Nomegestrol acetate, >=98% (HPLC)', 'AC-1119', 'CCG-221033', 'DB13981', 'HY-105634A', 'NCGC00179247-01', 'NCGC00179247-04', 'MS-25962', 'NOMEGESTROL ACETATE [EP MONOGRAPH]', 'SMR001233420', 'AB00514012', 'CS-0101964', 'D08281', 'G12910', 'EN300-19769276', 'SR-01000841206', 'Q7048519', 'SR-01000841206-2', 'W-105372', 'BRD-K27351809-001-02-0', '(17alpha)-17-Acetyl-6-methyl-3-oxoestra-4,6-dien-17-yl acetate', '17-ACETOXY-6-METHYL-19-NORPREGN-4,6-DIEN-3,20-DIONE', '6-METHYL-3,20-DIOXO-19-NORPREGNA-4,6-DIEN-17-YL ACETATE', 'Nomegestrol acetate, European Pharmacopoeia (EP) Reference Standard', '17-alpha-hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dioneacetate', '(1R,3aS,3bS,9aR,9bS,11aS)-1-acetyl-5,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', '(8S,9S,13S,14S,17R)-17-acetyl-6,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'Nomegestrol acetate', 'Nomegestrol acetate', '58652-20-3']	370.214409	4.185200000000004	positive	mcedrug	pluskal_fda_drugs_5005_C15_id
PTVWPYVOOKLBCG-ZDUSSCGKSA-N	PTVWPYVOOKLBCG	OCC(O)CN1CCN(c2ccccc2)CC1	OC[C@@H](O)CN1CCN(c2ccccc2)CC1	Levodropropizine	['Levodropropizine', '99291-25-5', '(S)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol', 'Levotuss', 'Danka', '(-)-Dropropizine', '(S)-(-)-Dropropizine', 'Levdropropizine', 'Rapitux', '(2S)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol', 'Levodropropizina', 'Levodropropizinum', 'Levopront', 'Levodropropizine [INN]', 'L-dropropizine', 'dipropizine, (S)-isomer', 'Dropropizine, (s)-', '(-)-(S)-3-(4-Phenyl-1-piperazinyl)-1,2-propanediol', '1,2-Propanediol, 3-(4-phenyl-1-piperazinyl)-, (2S)-', 'CHEBI:82722', '3O31P6T4G3', 'DF-526', 'Levodropropizine (INN)', 'Dropropizine S-form', 'Levodropropizinum [INN-Latin]', 'Levodropropizina [INN-Spanish]', 'DF 526', 'Levodropropizine [INN:BAN]', 'Salvituss', 'UNII-3O31P6T4G3', 'Levopront (TN)', 'CAS-17692-31-8', 'S(-)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol', 'LVDP', 'Levodropropizine impurity A', 'SCHEMBL29043', '(s)-3-(4-phenyl-1-piperazinyl)-1,2-propanediol', 'CHEMBL1288810', 'DTXSID8023210', 'LEVODROPROPIZINE [MART.]', '1,2-Propanediol, 3-(4-phenylpiperazin-1-yl)-, S(-)-', 'DROPROPIZINE S-FORM [MI]', 'LEVODROPROPIZINE [WHO-DD]', 'PTVWPYVOOKLBCG-ZDUSSCGKSA-N', 'HMS3885B07', 'HY-B1895', 'MFCD00866852', 's4131', 'AKOS015889397', 'AC-2084', 'AC-8088', 'BCP9000850', 'CCG-266840', 'CS-5212', 'DB12472', 'LEVODROPROPIZINE [EP MONOGRAPH]', 'NCGC00016730-01', 'NCGC00018230-01', 'NCGC00018230-06', 'AS-12822', 'BCP0726000048', 'L0339', 'NS00096429', 'D08119', 'F15098', 'EN300-1718684', 'A845991', 'AO-022/43512153', 'Q408131', 'Q-100916', 'BRD-K83551379-001-02-6', 'S-(-)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol', 'Z301111588', '(2S)-3-(4-PHENYL-1-PIPERAZINYL)-1,2-PROPANEDIOL', '1,2-PROPANEDIOL, 3-(4-PHENYL-1-PIPERAZINYL)-, (S)-', 'Levodropropizine; (2S)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol', 'Levodropropizine', 'Levodropropizine', '99291-25-5']	236.152478	-0.2188100000000001	positive	mcedrug	pluskal_fda_drugs_5005_C15_id
DEQITUUQPICUMR-HJPBWRTMSA-N	DEQITUUQPICUMR	CC(C)C1(NC(=O)C2CC3c4c5c(c[nH]c5ccc4)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O	CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	Dihydroergocristine	"['Dihydroergocristine', '17479-19-5', '9,10-Dihydroergocristine', 'DHEC', 'GNF-Pf-3462', 'Dihydroergocristin', '05D48LUM4Z', 'CHEMBL601773', 'DTXSID3046322', 'CHEBI:59912', '(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', 'NCGC00017401-02', ""Erotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-"", 'DTXCID1026322', 'Diertine', ""(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman"", 'CAS-17479-19-5', 'Ergocristine, 9,10-dihydro-', 'CCRIS 4027', 'EINECS 241-493-4', 'UNII-05D48LUM4Z', 'SR-01000075381', 'NCGC00163163-01', 'Prestwick0_000562', 'Prestwick1_000562', 'Prestwick2_000562', 'Prestwick3_000562', 'Dihydroergocristine (BAN)', 'Lopac0_000409', 'BSPBio_000344', 'SCHEMBL146691', 'SPBio_002563', 'BPBio1_000380', 'DIHYDROERGOCRISTINE [VANDF]', 'HMS2090H10', 'DIHYDROERGOCRISTINE [WHO-DD]', 'Tox21_112021', 'Tox21_113115', 'BDBM50390992', ""5'-Benzyl-9,10-dihydro-12'-hydroxy-2'-isopropyl-3',6',18-ergotamantrion"", 'CCG-204502', 'DB13345', ""9,10-Dihydro-12'-hydroxy-2'-isopropyl-5'alpha-benzylergotaman-3',6',18-trion"", ""9,10-Dihydro-12'-hydroxy-2'-isopropyl-5'alpha-benzylergotaman-3',6',18-trion [IUPAC]"", 'NCGC00017401-06', 'NCGC00017401-07', 'NCGC00017401-08', 'NCGC00017401-09', 'NCGC00017401-10', 'NCGC00023148-04', 'NCGC00023148-05', 'NCGC00023148-06', 'NS00002244', 'D07834', 'EN300-27074643', 'Q5276428', 'SR-01000075381-5', 'BRD-K97440753-066-03-3', '(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide', 'Dihydroergocristine (mesylate)', '24730-10-7', 'Dihydroergocristine', 'Dihydroergocristine (mesylate)', '24730-10-7']"	611.310769	2.124650000000001	both	mcedrug	pluskal_fda_drugs_5005_C16_id
YPELFRMCRYSPKZ-UHFFFAOYSA-N	YPELFRMCRYSPKZ	CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1	CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1	Mosapride	['Mosapride', '112885-41-3', '4-amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)-2-morpholinyl)methyl)benzamide', 'Mosapride [INN]', 'Mosart', '4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide', '4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide', 'I8MFJ1C0BY', 'CHEMBL60889', 'Mosapride (INN)', '4-amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)morpholin-2-yl)methyl)benzamide', 'MFCD00867430', '4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide', 'Mosapride 100 microg/mL in Acetonitrile', 'C21H25ClFN3O3', 'UNII-I8MFJ1C0BY', 'Moza', '4-amino-5-chloro-2-ethoxy-N-[[4-(4-fluorobenzyl)-2-morpholinyl]methyl]benzamide', 'Mosart (TN)', 'MOSAPRIDE [MI]', 'MOSAPRIDE [WHO-DD]', 'SCHEMBL16417', 'GTPL242', 'MLS004774042', 'Mosapride citrate salt hydrate', 'cid_119583', 'DTXSID2048408', 'BDBM94630', 'CHEBI:94373', 'CHEBI:167204', 'YPELFRMCRYSPKZ-UHFFFAOYSA-N', 'HMS3886A05', 'BCP06695', 'HY-B0189', 'PDSP1_001757', 'PDSP2_001740', 's4839', 'AKOS005530698', 'AC-4523', 'CCG-268905', 'DB11675', 'DS-1071', '(+-)-4-Amino-5-chloro-2-ethoxy-N-((4-(p-fluorobenzyl)-2-morpholinyl)methyl)benzamide', 'NCGC00160527-02', 'NCGC00160527-05', 'SMR003500712', 'SY102307', 'D08236', 'Q68566', 'AB00698266-07', 'AB00698266_11', 'A802684', 'A802685', 'L000932', 'SR-01000763405', 'W-60401', 'J-002859', 'J-514393', 'Q-201413', 'SR-01000763405-4', '(- )-4-Amino-5-chloro-2-ethoxy-N-((4-(p-fluorobenzyl)-2-morpholinyl)methyl)-benzamide.', '4-Amino-5-chloro-2-ethoxy-N-[[4-(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide', '4-amino-5-chloro-2-ethoxy-N-[[4-(4-fluorobenzyl)morpholin-2-yl]methyl]benzamide;citric acid', '4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid', '4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide;Mosapride', '4-Amino-5-chloro-2-ethoxy-N-[4-(4-fluoro-benzyl)-morpholin-2-ylmethyl]-benzamide; citrate(AS-4370)', '4-azanyl-5-chloranyl-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide', '4-azanyl-5-chloranyl-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide;2-oxidanylpropane-1,2,3-tricarboxylic acid', 'Mosapride citrate', '112885-42-4', 'Gasmotin', 'AS-4370', 'Mosapride (citrate)', 'Rimopride citrate', '4-amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)morpholin-2-yl)methyl)benzamide 2-hydroxypropane-1,2,3-tricarboxylate', 'DTXSID7046207', 'Gasmot', 'MF497J489P', 'DTXCID5026207', '4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide citrate', 'CAS-112885-42-4', 'C21H25ClFN3O3.C6H8O7', 'UNII-MF497J489P', 'Gasmotin citrate', 'TAK-370 citrate', 'AS-4370 citrate', 'Mosapride citrate- Bio-X', '(+-)-4-Amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)-2-morpholinyl)methyl)benzamide citrate', 'MLS006011997', 'SCHEMBL258620', 'MOSAPRIDE CITRATE [MI]', 'CHEMBL1733174', 'HY-B0189A', 'AMY8852', 'HUZTYZBFZKRPFG-UHFFFAOYSA-N', 'HMS2051P15', 'HMS2234K07', 'HMS3369K19', 'HMS3393P15', 'HMS3651O09', 'HMS3884E13', 'MOSAPRIDE CITRATE [WHO-DD]', 'BCP08880', 'Tox21_111874', 'HB1737', 'MFCD01666680', 's1385', 'AKOS015895400', 'Tox21_111874_1', 'CCG-100966', 'CCG-270241', 'NC00216', 'NCGC00160527-03', 'AS-13388', 'Benzamide, 4-amino-5-chloro-2-ethoxy-N-((4-((4-fluorophenyl)methyl)-2-morpholinyl)methyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'BM164611', 'SW197596-2', 'D70344', 'A921736', 'Q27283985', '(+/-)-4-AMINO-5-CHLORO-2-ETHOXY-N-((4-(P-FLUOROBENZYL)-2-MORPHOLINYL)METHYL)BENZAMIDE CITRATE', '4-Amino-5-chloro-2-ethoxy-N-[[4-[(4 -fluorophenyl)methyl]-2-morpholinyl]methyl]benzami de citrate', '4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide citrate', 'TAK-370 citrate; AS-4370 citrat;TAK370 citrate; AS4370 citrat;TAK 370 citrate; AS 4370 citrat', 'Mosapride', 'Mosapride (citrate)', '112885-42-4']	421.156848	2.1383600000000005	positive	mcedrug	pluskal_fda_drugs_5005_C16_id
LOUPRKONTZGTKE-LHHVKLHASA-N	LOUPRKONTZGTKE	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1c2cc(OC)ccc2ncc1	quinidine	"['quinidine', '56-54-2', '(+)-Quinidine', 'Conquinine', 'Pitayine', 'Chinidin', 'Conchinin', '(8R,9S)-Quinidine', 'beta-Quinine', 'Quinidex', ""(9S)-6'-Methoxycinchonan-9-ol"", 'Kinidin', 'Conchinine', 'Cin-Quin', 'beta-Quinidine', 'chinidinum', 'quinidina', 'Quinicardine', 'Quinora', '(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 6'-methoxy-, (9S)-"", 'Chinidine', 'CHEBI:28593', 'alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol', '.beta.-Quinidine', 'UNII-ITX08688JL', 'Quinaglute', 'CCRIS 672', 'Quiniduran', 'Auriquin', 'HSDB 225', 'ITX08688JL', 'DTXSID4023549', 'Quinidine sulfate', 'NCI-C56246', 'EINECS 200-279-0', '6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', 'CHEMBL1294', 'Quinact', '(1S)-(6-Methoxyquinolin-4-yl)((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', 'DTXCID70819883', 'MFCD00135581', 'alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol (9S)-', '(9S)-6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', '(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol', ""(3'.alpha., 9S)-6'-Methoxycinchonan-9-ol"", 'QUINIDINE (MART.)', 'QUINIDINE [MART.]', '(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol', 'TCMDC-131239', '(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol', '(S)-(6-methoxyquinolin-4-yl)((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol', 'CAS-56-54-2', 'Chinidin [German]', '(S)-((2S,4S,5R)-5-ETHENYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(6-METHOXYQUINOLIN-4-YL)METHANOL', 'SMR000857275', 'Quinidine [BAN:NF]', 'Quinindine', ""(8R,9S)-6'-Methoxycinchonan-9-ol"", '(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo(2.2.2)oct-2-yl)-methanol', '(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol', 'Quinidine anhydrous', 'NCGC00159499-02', 'QDN', 'Quinidine, anhydrous', 'NSC10004', 'Quinidine (>85%)', 'QUINIDINE [MI]', 'QUINIDINE [HSDB]', 'Prestwick3_000280', 'QUINIDINE [VANDF]', 'bmse000511', 'Epitope ID:141803', 'QUINIDINE [WHO-DD]', 'SCHEMBL15943', 'BSPBio_000160', 'MLS001335913', 'MLS001335914', 'MLS002548869', 'BPBio1_000176', 'GTPL2342', 'SCHEMBL17537608', 'LOUPRKONTZGTKE-LHHVKLHASA-N', 'HMS2234L10', 'HMS3259O09', 'NCI-C56426', 'HY-B1751', 'Tox21_111720', 'Tox21_201110', '6-methoxy--(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', 'BDBM50121975', 'AKOS015920101', 'Tox21_111720_1', 'CCG-256507', 'CS-7812', 'DB00908', 'NC00478', 'SDCCGMLS-0066600.P001', 'NCGC00091231-01', 'NCGC00091231-02', 'NCGC00091231-03', 'NCGC00091231-04', 'NCGC00091231-18', 'NCGC00091231-29', 'NCGC00258662-01', 'AS-30538', 'QUININE SULFATE IMPURITY A [WHO-IP]', 'AB00514657', 'NS00098768', 'QUININE BISULFATE IMPURITY A [WHO-IP]', 'EN300-305202', 'AB01562940_01', 'QUININE SULFATE IMPURITY A [EP IMPURITY]', ""CINCHONAN-9-0L, 6'-METHOXY-, (95)-"", 'Q412496', 'W-109256', 'BRD-K59632282-052-01-5', 'BRD-K59632282-052-02-3', 'BRD-K70799801-311-02-7', 'Quinidine (may contain up to 15% of dihydroquinidine)', 'QUININE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', 'Quinidine, crystallized, >=98.0% (dried material, NT)', 'Z1741976976', 'QUININE BISULFATE HEPTAHYDRATE IMPURITY A [WHO-IP]', ""6'-METHOXY-ALPHA-(5-VINYL-2-QUINUCLIDINYL)-4-QUINOLINEMETHONOL"", 'quinidine', 'Quinidine', '56-54-2']"	324.183778	2.22766	positive	mcedrug	pluskal_fda_drugs_5005_C16_id
TTZSNFLLYPYKIL-UHFFFAOYSA-N	TTZSNFLLYPYKIL	Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1	Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1	Sulfatinib	['Sulfatinib', '1308672-74-3', 'surufatinib', 'N-(2-(dimethylamino)ethyl)-1-(3-((4-((2-methyl-1H-indol-5-yl)oxy)pyrimidin-2-yl)amino)phenyl)methanesulfonamide', 'HMPL-012', '1816307-67-1', 'KDR-IN-1', 'HMPL012', 'Surufatinib [INN]', 'Surufatinib [USAN]', 'B2K5L1L8S9', 'Benzenemethanesulfonamide, N-[2-(dimethylamino)ethyl]-3-[[4-[(2-methyl-1H-indol-5-yl)oxy]-2-pyrimidinyl]amino]-', 'N-[2-(dimethylamino)ethyl]-1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide', 'Benzenemethanesulfonamide, N-(2-(dimethylamino)ethyl)-3-((4-((2-methyl-1H-indol-5-yl)oxy)-2-pyrimidinyl)amino)-', 'Sulanda', 'N-[2-(dimethylamino)ethyl]-1-[3-({4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl}amino)phenyl]methanesulfonamide', 'Sulfatinib [WHO-DD]', 'Sulfatinib; HMPL-012', 'Surufatinib [USAN:INN]', 'UNII-B2K5L1L8S9', 'SURUFATINIB [WHO-DD]', 'GTPL9769', 'SCHEMBL1822601', 'CHEMBL4297190', 'TTZSNFLLYPYKIL-UHFFFAOYSA-N', 'BCP14757', 'EX-A2524', 'NSC797937', 'WHO 10349', 'AKOS030632837', 'CS-5949', 'DB15106', 'NSC-797937', 'AC-35852', 'AS-74954', 'HY-12297', 'VEGFR2 inhibitor [WO2011060746]', 'D71057', 'A926546', 'N-(2-(dimethylamino) ethyl)-1-(3-((4-((2-methyl-1H-indol-5-yl)oxy)pyrimidin-2-yl)amino)phenyl)methanesulfonamide', 'N-(2-(DIMETHYLAMINO) ETHYL)-1-(3-((4-(2-METHYL-1H-INDOL-5-YLOXY) PYRIMIDIN-2-YL) AMINO) PHENYL) METHANESULFONAMIDE', 'Sulfatinib', 'Sulfatinib', '1308672-74-3']	480.19436	1.5593399999999995	both	mcedrug	pluskal_fda_drugs_5005_C16_id
BHIAIPWSVYSKJS-UHFFFAOYSA-N	BHIAIPWSVYSKJS	CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1	CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1	Arotinolol	['Arotinolol', '68377-92-4', '5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)thiazol-4-yl)thiophene-2-carboxamide', 'Arotinolol [INN]', 'Arotinololum', 'Arotinololum [Latin]', '(+-)-Arotinolol', 'Arotinolol free base', 'UNII-394E3P3B99', '394E3P3B99', 'NSC-317940', '2-(3-tert-Butylamino-2-hydroxypropylthio)-4-(5-carbamoyl-2-thienyl)thiazole', '5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide', '68377-92-4 (free base)', 'Arotinolol (INN)', 'NSC 317940', '(+-)-5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)-4-thiazolyl)-2-thiophenecarboxamide', '2-Thiophenecarboxamide, 5-(2-((3-((1,1-dimethylethyl)amino)-2-hydroxypropyl)thio)-4-thiazolyl)-', 'C15H21N3O2S3', '5-(2-((3-(tert-Butylamino)-2-hydroxypropyl)thio)-4-thiazolyl)-2-thiophenecarboxamide', 'AROTINOLOL [MI]', 'AROTINOLOL [WHO-DD]', 'SCHEMBL80713', 'CHEMBL93298', 'DTXSID3022619', 'BDBM81885', 'CHEBI:135569', 'AMY14182', 'MFCD00865895', 'NSC317940', 'AKOS016014208', 'DB09204', 'HY-122537A', 'BS-42433', 'CAS_52560-77-7', 'CS-0102757', 'FT-0601557', 'C76165', 'D07465', 'A867056', 'L013390', 'SR-01000944984', 'Q4795601', 'SR-01000944984-1', '5-(2-(3-(tert-butylamino)-2-hydroxypropylthio)thiazol-4-yl)thiophene-2-carboxamide', '(+/-)-5-(2-((3-(TERT-BUTYLAMINO)-2-HYDROXYPROPYL)THIO)-4-THIAZOLYL)-2-THIOPHENECARBOXAMIDE', '2-Thiophenecarboxamide,5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-', '5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)-2-thiophenecarboxamide', '5-[2-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}thio)-1,3-thiazol-4-yl]thiophene-2-carboxamide', 'Arotinolol', 'Arotinolol', '68377-92-4']	371.07959	2.26886	both	mcedrug	pluskal_fda_drugs_5005_C16_id
DBABZHXKTCFAPX-UHFFFAOYSA-N	DBABZHXKTCFAPX	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	probenecid	['probenecid', '57-66-9', '4-(Dipropylsulfamoyl)benzoic acid', 'Probenecid acid', 'Benemid', 'Probalan', 'Probecid', 'Probenemid', 'Benecid', 'Benuryl', 'p-(Dipropylsulfamoyl)benzoic acid', 'Prolongine', 'Apurina', 'Probexin', 'Tubophan', 'Uricosid', 'Proben', 'Synergid R', 'Probenecidum', 'Probenecide', 'Probenecida', 'Benemide', 'Probenid', 'Robenecid', '4-[(dipropylamino)sulfonyl]benzoic acid', '4-((Dipropylamino)sulfonyl)benzoic acid', '4-(Di-n-propylsulfamoyl)benzoesaeure', 'Probenate', '4-(N,N-Dipropylsulfamoyl)benzoesaeure', 'NCI-C56097', 'Benzoic acid, p-(dipropylsulfamoyl)-', 'p-(Dipropylsulfamyl)benzoic acid', 'Probenecide [INN-French]', 'Probenecidum [INN-Latin]', 'Probenecida [INN-Spanish]', 'Benzoic acid, 4-[(dipropylamino)sulfonyl]-', 'NSC 18786', 'CCRIS 3643', 'CHEBI:8426', '4-(N,N-Dipropylsulfamoyl)benzoic Acid', 'HSDB 3387', 'Benzoic acid, 4-((dipropylamino)sulfonyl)-', 'EINECS 200-344-3', 'NSC-18786', 'BRN 2815775', 'DTXSID9021188', 'UNII-PO572Z7917', 'Probenecid (Standard)', 'AI3-50078', 'MFCD00038402', 'CHEMBL897', 'PO572Z7917', 'MLS000028496', 'DTXCID901188', '4-Dipropylsulfamoyl-benzoic acid', 'Probenecid [USP:INN:BAN:JAN]', 'NSC18786', 'PROBEN-C COMPONENT PROBENECID', 'COLBENEMID COMPONENT PROBENECID', 'PROBAMPACIN COMPONENT PROBENECID', 'CAS-57-66-9', 'PROBENECID COMPONENT OF PROBEN-C', 'probenicid', 'NCGC00016251-08', 'PROBENECID COMPONENT OF COLBENEMID', 'SMR000058280', 'COL-PROBENECID COMPONENT PROBENECID', 'PROBENECID COMPONENT OF PROBAMPACIN', 'PROBENECID COMPONENT OF COL-PROBENECID', 'Probenecide (INN-French)', 'Probenecidum (INN-Latin)', 'Probenecida (INN-Spanish)', 'PROBENECID (MART.)', 'PROBENECID [MART.]', 'PROBENECID (USP-RS)', 'PROBENECID [USP-RS]', 'PROBENECID (EP IMPURITY)', 'PROBENECID [EP IMPURITY]', 'PROBENECID (EP MONOGRAPH)', 'PROBENECID (USP IMPURITY)', 'PROBENECID [EP MONOGRAPH]', 'PROBENECID [USP IMPURITY]', 'Probenecid (USP:INN:BAN:JAN)', 'PROBENECID (USP MONOGRAPH)', 'PROBENECID [USP MONOGRAPH]', 'Benemid (TN)', 'SR-01000003108', 'SK-Probenecid', 'RTO', 'Prestwick_809', 'PROB', 'Probenecid (Benemid)', 'Spectrum_000834', 'ColBenemid (Salt/Mix)', 'Opera_ID_677', 'PROBENECID [MI]', 'PROBENECID [INN]', 'PROBENECID [JAN]', 'Prestwick0_000542', 'Prestwick1_000542', 'Prestwick2_000542', 'Prestwick3_000542', 'Spectrum2_001294', 'Spectrum3_000554', 'Spectrum4_000486', 'Spectrum5_001419', 'PROBENECID [HSDB]', 'Benemid; Benecid; Benuryl', 'Epitope ID:180853', 'SCHEMBL3663', 'PROBENECID [WHO-DD]', 'PROBENECID [WHO-IP]', 'BIDD:PXR0092', 'Oprea1_416955', 'WLN: QVR DSWN3&3', 'BSPBio_000583', 'BSPBio_002227', 'KBioGR_000971', 'KBioSS_001314', 'MLS001076472', 'BIDD:GT0626', 'DivK1c_000056', 'SPECTRUM1500502', 'SPBio_001327', 'SPBio_002504', 'BPBio1_000643', 'GTPL4357', 'Probenecid (JP17/USP/INN)', 'PROBENECID [ORANGE BOOK]', 'HMS500C18', 'HY-B0545R', 'KBio1_000056', 'KBio2_001314', 'KBio2_003882', 'KBio2_006450', 'KBio3_001727', 'Probenecide, 1mg/ml in Methanol', 'AMY8947', 'M04AB01', 'NINDS_000056', 'HMS1569N05', 'HMS1920J22', 'HMS2092C03', 'HMS2096N05', 'HMS2233N05', 'HMS3259G04', 'HMS3369L18', 'HMS3652O17', 'HMS3713N05', 'HMS3743E07', 'HMS3885I18', 'p-(Dipropylsulfamoyl) benzoic acid', 'Pharmakon1600-01500502', '4-(Dipropylsulfamoyl) benzoic acid', 'BCP21785', 'HY-B0545', 'probenate (see under pivampicillin)', 'PROBENECIDUM [WHO-IP LATIN]', 'STR06053', '4-(Di-n-propylsulfamoyl)benzoesaure', 'Tox21_110328', 'Tox21_202110', 'Tox21_302928', 'BDBM50206509', 'CCG-39232', 'NSC757292', 's4022', '4-(Dipropylaminosulfonyl)benzoic acid', '4-(N,N-Dipropylsulfamoyl)benzoesaure', '4-Dipropylsulfamoyl-benzoic acid anion', 'AKOS000165123', 'Tox21_110328_1', 'AC-2023', 'DB01032', 'HC 5006', 'NC00530', 'NC1-C56097', 'NSC-757292', 'SB17360', 'IDI1_000056', 'NCGC00016251-01', 'NCGC00016251-02', 'NCGC00016251-03', 'NCGC00016251-04', 'NCGC00016251-05', 'NCGC00016251-06', 'NCGC00016251-07', 'NCGC00016251-09', 'NCGC00016251-10', 'NCGC00016251-13', 'NCGC00016251-17', 'NCGC00023829-03', 'NCGC00023829-04', 'NCGC00023829-05', 'NCGC00023829-06', 'NCGC00023829-07', 'NCGC00256441-01', 'NCGC00259659-01', 'BP166195', '4-(N,N-dipropylaminosulphonyl)benzoic acid', 'Benzoic acid, 4-((dipropylamino)sulfonyl)', 'SBI-0051492.P003', '4-Dipropylsulfamoyl-benzoic acid(probenecid)', 'AB00052080', 'CS-0695004', 'NS00004996', 'P1975', 'SW196943-3', 'EN300-69677', 'C07372', 'D00475', 'D92177', 'AB00052080_15', 'AB00052080_16', 'Q900898', 'Q-201621', 'SR-01000003108-2', 'SR-01000003108-3', 'BRD-K95237249-001-05-9', 'BRD-K95237249-001-15-8', 'Z53037954', 'Probenecid, European Pharmacopoeia (EP) Reference Standard', 'Probenecid, United States Pharmacopeia (USP) Reference Standard', 'probenecid', 'Probenecid', '57-66-9']	285.103479	2.03278	negative	mcedrug	pluskal_fda_drugs_5005_C16_id
WUBBRNOQWQTFEX-UHFFFAOYSA-N	WUBBRNOQWQTFEX	Nc1cc(O)c(C(=O)O)cc1	Nc1cc(O)c(C(=O)O)cc1	4-Aminosalicylic acid	['4-Aminosalicylic acid', '65-49-6', '4-Amino-2-hydroxybenzoic acid', 'Aminosalicylic acid', 'P-AMINOSALICYLIC ACID', 'Rezipas', 'Para-aminosalicylic acid', 'Aminopar', 'Pamisyl', 'Parasal', 'Paser', 'Parasalindon', 'Deapasil', 'Paramycin', 'Apacil', 'Gabbropas', 'Parasalicil', 'Pasnodia', 'Aminox', 'Benzoic acid, 4-amino-2-hydroxy-', 'Entepas', 'Osacyl', 'Pamacyl', 'Pasalon', 'Pasara', 'Pasdium', 'Pasmed', 'Pasolac', 'Propasa', 'Pasem', 'Pasa', '2-Hydroxy-4-aminobenzoic acid', 'APAS', 'PASK', 'Para-Pas', 'Sanipirol-4', 'para-Amino salicylic acid', 'Hellipidyl', 'Pascorbic', 'PAS-C', 'PAS (acid)', '4-Aminosalicylate', 'PAS', 'Kyselina p-aminosalicylova', 'aminosalicylate', 'Salicylic acid, 4-amino-', '3-Hydroxy-4-carboxyaniline', 'Amino-pas', 'Sanipriol-4', 'NIH 2939', 'NSC 2083', 'MFCD00007789', '4-Asa', 'AMINOSALICYLATE SODIUM', 'Aminosalicylic Acid [USP]', 'A 1909', '4-amino-2-hydroxy-benzoic acid', 'p-amino salicylic acid', 'NSC-2083', 'MLS000069418', 'CHEBI:27565', 'NSC2083', '5B2658E0N2', 'Aminosalyl', 'Helipidyl', 'SMR000059110', 'Paser Granules', 'Aminosalicylic acid (USP)', 'MLS000069579', 'PAS (VAN)', '4-Aminosalicylicacid', 'Benzoic acid, 4-aminohydroxy-', 'HSDB 3203', '4-amino salicylic acid', 'Kyselina p-aminosalicylova [Czech]', 'SR-01000002990', 'SMR000058830', 'EINECS 200-613-5', 'BRN 0473071', 'P.A.S', 'Aminosalicylic', 'Granupas', 'AI3-50142', 'UNII-5B2658E0N2', 'ISONICOTINIC ACID HYDRAZIDE P-AMINOSALICYLATE SALT', 'Pamisyl (TN)', 'Paser (TN)', '4-Aminosalicyclic acid', 'Spectrum_000042', '.gamma.-Aminosalicylate', 'Opera_ID_614', 'Spectrum2_000001', 'Spectrum3_000297', 'Spectrum4_000145', 'Spectrum5_000804', 'para-amino-salicyclic acid', 'WLN: ZR CQ DVQ', 'Salicyclic acid, 4-amino-', 'SCHEMBL2262', 'CHEMBL1169', 'BSPBio_001834', 'KBioGR_000590', 'KBioSS_000422', '4-14-00-01967 (Beilstein Handbook Reference)', 'MLS001148121', '4-Aminosalicylic acid, 99%', 'BIDD:GT0175', 'DivK1c_000350', '4-amino-2-hydroxobenzoic acid', 'SPBio_000001', 'p-Aminosalicylic acid STANDARD', 'DTXSID2022591', 'BDBM48319', 'HMS501B12', 'KBio1_000350', 'KBio2_000422', 'KBio2_002990', 'KBio2_005558', 'KBio3_001334', '4-azanyl-2-oxidanyl-benzoic acid', 'cid_11988145', 'NINDS_000350', 'AMINOSALICYLIC ACID [HSDB]', 'HMS2090I07', 'HMS2093L14', 'HMS2236I04', 'HMS3371A17', 'HMS3715M08', 'KUC106682N', 'AMINOSALICYLIC ACID [VANDF]', 'P-AMINOSALICYLIC ACID [MI]', 'AMINOSALICYLIC ACID [MART.]', 'AMY31099', 'BCP18565', 'HY-I0447', 'AMINOSALICYLIC ACID [USP-RS]', 'AMINOSALICYLIC ACID [WHO-DD]', 'CCG-39969', 's5211', 'AKOS000121200', 'CS-W023102', 'DB00233', 'PB47849', '4-AMINO,2-HYDROXY-BENZOIC ACID', 'IDI1_000350', 'AMINOSALICYLIC ACID [ORANGE BOOK]', 'NCGC00018110-01', 'NCGC00018110-02', 'NCGC00018110-03', 'NCGC00018110-04', 'AC-12894', 'AS-11043', 'SY001079', 'AMINOSALICYLIC ACID [USP MONOGRAPH]', 'KSC-11-207-13', 'SBI-0051279.P003', 'SBI-0051279.P004', 'MESALAZINE IMPURITY E [EP IMPURITY]', 'A0420', 'FT-0617609', 'FT-0689453', 'NS00010608', 'EN300-18730', 'C02518', 'D00162', 'NEOPASALATE COMPONENT AMINOSALICYLIC ACID', 'P17508', 'AB00051913-20', 'AMINOSALICYLIC ACID COMPONENT OF NEOPASALATE', 'Q229924', 'Q-200437', 'SR-01000002990-4', 'SR-01000002990-6', '4-Aminosalicylic acid, Vetec(TM) reagent grade, 99%', 'Z90121065', 'F2191-0245', 'para-aminosalicylic acid;Aminosalicylic acid;4-aminosalicylate', 'Aminosalicylic acid, United States Pharmacopeia (USP) Reference Standard', '4-Aminosalicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11', '4-Aminosalicylic acid', '4-Aminosalicylic acid', '65-49-6']	153.042593	-0.2251300000000003	negative	mcedrug	pluskal_fda_drugs_5005_C16_id
OIQJEQLSYJSNDS-UHFFFAOYSA-N	OIQJEQLSYJSNDS	Cc1cc(=O)n(O)c(CC(C)CC(C)(C)C)c1	Cc1cc(=O)n(O)c(CC(C)CC(C)(C)C)c1	Piroctone	['Piroctone', '50650-76-5', 'Piroctona', 'Piroctonum', 'Piroctonol', 'Piroctonum [INN-Latin]', 'UNII-R49EFA73Q7', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one', 'R49EFA73Q7', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone', 'CHEBI:59009', 'Piroctona [INN-Spanish]', 'DTXSID2048298', 'Piroctonum (INN-Latin)', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one', '2(1H)-Pyridinone, 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-', 'Piroctona (INN-Spanish)', '1-hydroxy-4-methyl-6(2,4,4-trimethylpentyl)-2-pyridone', 'Piroctone [USAN]', 'NCGC00167586-01', 'Piroctone [USAN:INN]', 'PIROCTONE [INN]', 'PIROCTONE [MI]', 'Piroctone (USAN/INN)', 'PIROCTONE [WHO-DD]', 'SCHEMBL3588', 'CHEMBL1473700', 'DTXCID7028273', 'NCGC00167586-02', 'NCGC00167586-03', 'NS00001843', 'D05504', 'AB01563386_01', 'BRD-A96510685-213-01-1', 'Q27126397', '1-Hydroxy-4-methyl-6(2,4,4-trimethylpentyl) 2-pyridon', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-pyridone', '1-Hyroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridinone #', 'PIROCTONE OLAMINE', '68890-66-4', 'Octopirox', 'Piroctone ethanolamine', 'Kopirox', 'Octopyrox', 'Piroctoneolamine', 'Piroctone ethanolamine salt', 'Piroctone olamine [USAN]', 'UNII-A4V5C6R9FB', 'EINECS 272-574-2', 'A4V5C6R9FB', '2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one', 'NSC-759894', 'PIROCTONE ETHANOLAMINE SALT (1:1)', 'EC 272-574-2', 'NSC 759894', 'Piroctone olamine (USAN)', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone, 2-aminoethanol salt', 'PIROCTONE OLAMINE (MART.)', 'PIROCTONE OLAMINE [MART.]', 'PIROCTONE OLAMINE (USP-RS)', 'PIROCTONE OLAMINE [USP-RS]', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-pyridone monoethanolamine salt', '1-HYDROXY-4-METHYL-6-(2,4,4-TRIMETHYLPENTYL)-2-PYRIDONE MONOETHANOLAMINE, (+/-)-', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one 2-aminoethanol salt', 'DTXCID2026735', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one compound with 2-aminoethan-1-ol (1:1)', 'Allermyl', 'Keratolux', 'Octopirox (TN)', 'SCHEMBL2843', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone compound with 2-aminoethanol (1:1)', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one compound with 2-aminoethanol (1:1)', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one, compound with 2-aminoethanol (1:1)', '2(1H)-Pyridinone, 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-, compound with 2-aminoethanol (1:1)', 'CHEMBL2107154', 'PIROCTONE OLAMINE [INCI]', 'BTSZTGGZJQFALU-UHFFFAOYSA-N', 'AMY40819', 'BCP29912', 'HY-B1345', 'MFCD01690792', 's5213', 'Piroctone olamine, analytical standard', 'AKOS025149526', 'CCG-267454', 'CS-7659', 'PIROCTONE ETHANOLAMINE [WHO-DD]', 'AS-15254', 'P2178', 'D05505', 'Piroctone ethanolamine salt; Octopirox; Kopirox', 'PIROCTONE ETHANOLAMINE SALT (1:1) [MI]', 'A836281', 'Q412572', 'W-104652', '4-methyl-1-oxido-6-(2,4,4-trimethylpentyl)-2-pyridinone', '1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone Ethanolamine', 'Piroctone olamine, United States Pharmacopeia (USP) Reference Standard', '1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-1,2-dihydropyridin-2-one; 2-aminoethan-1-ol', 'Ethanol, 2-amino-, compd. with 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridinone (1:1) (9CI); 1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-pyridone monoethanolamine salt; Octopirox; Octopyrox; Piroctone ethanolamine salt; Piroctone olamine', 'Piroctone', 'Piroctone olamine', '68890-66-4']	237.172879	3.7992900000000014	positive	mcedrug	pluskal_fda_drugs_5005_C16_id
LOUPRKONTZGTKE-WZBLMQSHSA-N	LOUPRKONTZGTKE	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1c2cc(OC)ccc2ncc1	Quinine	"['Quinine', '130-95-0', 'Chinin', 'Chinine', '(-)-Quinine', ""6'-Methoxycinchonidine"", '(8S,9R)-Quinine', 'Quinine anhydrous', '(R)-(-)-quinine', 'chininum', 'quinina', 'Qualaquin', 'Quinine, Anhydrous', '6-Methoxycinchonine', 'Rezquin', 'Chininum purum', 'quinine bisulphate', 'Quinoline alkaloid', ""(8S,9R)-6'-Methoxycinchonan-9-ol"", 'quinine sulfate', ""Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-"", 'CHEBI:15854', ""(8-alpha,9R)-6'-Methoxycinchonan-9-ol"", 'UNII-A7V27PHC7A', 'A7V27PHC7A', 'Aflukin', 'NSC 192949', 'CCRIS 5755', 'Coco-Quinine', '(R)-(-)-Quinine, 6-methoxycinchonidine', 'DTXSID0044280', 'HSDB 2501', 'EINECS 205-003-2', 'MFCD00198096', 'NSC-192949', 'Quinine sulphate', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol', 'WR297608', ""(9R)-6'-methoxy-8alpha-cinchonan-9-ol"", '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 6'-methoxy-"", ""6'-Methoxycinchonan-9-ol"", 'DTXCID60819897', 'EC 205-003-2', 'GNF-Pf-506', 'NSC192949', '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol', '2-Quinuclidinemethanol, alpha-(6-methoxy-4-quinolyl)-5-vinyl-', 'NSC 5362', 'QUININE (MART.)', 'QUININE [MART.]', 'Quinine, tannate', '(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', 'Chinin [German]', ""Cinchonan-9-ol, 6'-methoxy-, (8-alpha,9R)-"", '72402-53-0', 'Quinineanhydrous', 'Kinder Quinina', '(1R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]-oct-2-yl](6-methoxyquinolin-4-yl)methanol', 'CAS-130-95-0', ""6'-Methoxycinchonine"", 'NSC667852', 'Quinine [BAN:NF]', 'CHEMBL170', 'Quinine tannate [USP]', ""Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-"", 'UNII-26MX5YAL2R', 'Quinsan', ""Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-"", '(-)quinine', 'NCGC00166281-01', 'QI9', 'EINECS 215-805-4', 'NSC5362', 'Dentojel (*Bisulfate heptathydrate*)', 'Biquinate (*Bisulfate heptathydrate*)', 'Quinine, 90%', ""(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol"", 'Quine (*2:1 Sulfate salt*, dihydrate)', 'QUININE [VANDF]', 'QUININE [HSDB]', 'QUININE [INCI]', ""(8.alpha.,9R)-6'-Methoxycinchonan-9-ol"", 'Quinamm (*2:1 Sulfate salt*), dihydrate', 'Quinsan (*2:1 Sulfate salt*), dihydrate', 'QUININE [MI]', 'QUININE [WHO-DD]', 'Epitope ID:131786', 'SCHEMBL27031', 'CHININUM PURUM [HPUS]', 'GTPL2510', 'alpha-(6-Methoxy-4-quinoyl)-5-vinyl-2-quinclidinemethanol', ""Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-, sulfate"", 'HMS2089E05', 'STR03990', 'Tox21_112389', 'BDBM50367247', 's4495', 'AKOS017343662', 'Tox21_112389_1', 'DB00468', 'NCGC00274071-01', 'NS00002397', 'EN300-258513', 'O12066', 'AB00375052-11', 'AB00375052-12', 'AB00375052_13', 'Q189522', 'Quinine, certified reference material, TraceCERT(R)', 'BRD-K07940445-003-01-2', 'Q27166273', 'Z2235811384', '(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-4-quinolinyl)methanol', '(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanol', 'Quinine, suitable for fluorescence, anhydrous, >=98.0% (dried material, NT)', '(R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', '(R)-[(4S,5R,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol', 'Quinine', 'Quinine', '130-95-0']"	324.183778	2.22766	positive	mcedrug	pluskal_fda_drugs_5005_C17_id
KBOPZPXVLCULAV-UHFFFAOYSA-N	KBOPZPXVLCULAV	Nc1cc(C(=O)O)c(O)cc1	Nc1cc(C(=O)O)c(O)cc1	5-Aminosalicylic acid	['5-Aminosalicylic acid', 'mesalamine', 'Mesalazine', '89-57-6', '5-Amino-2-hydroxybenzoic acid', 'Pentasa', 'Asacol', '5-ASA', 'Canasa', 'Claversal', 'Rowasa', 'm-Aminosalicylic acid', 'Salofalk', 'Lialda', 'Fisalamine', 'Apriso', 'Mesasal', 'Benzoic acid, 5-amino-2-hydroxy-', 'sfRowasa', 'Asacolitin', 'Mesalazina', 'Mesalazinum', 'Lixacol', 'Iialda', 'p-Aminosalicylsaeure', 'Asacol HD', 'Pentacol', '5-amino-2-hydroxy-benzoic acid', 'Mesalamine [USAN]', 'Mesalazinum [Latin]', 'Delzicol', '3-carboxy-4-hydroxyaniline', '5-Amino Salicylic Acid', '2-Hydroxy-5-aminobenzoic acid', 'MAX-002', 'SALICYLIC ACID, 5-AMINO-', 'NSC 38877', 'NSC-38877', 'CCRIS 7334', 'EINECS 201-919-1', 'UNII-4Q81I59GXC', 'MFCD00007877', 'Mesalazine [INN]', 'BRN 2090421', '4Q81I59GXC', 'CHEBI:6775', 'DTXSID5024506', 'AI3-15564', 'HSDB 7512', 'SPD 476', 'MESALAMINE-D3', 'Mesalamine [USAN:USP]', '5-?Aminosalicylic Acid (Mesalazine)', 'MLS001424012', 'DTXCID804506', 'EC 201-919-1', '4-14-00-02058 (Beilstein Handbook Reference)', 'NSC38877', 'mesalamine (USAN)', 'Mesalazinum (Latin)', 'CAS-89-57-6', 'NCGC00016344-03', 'SMR000145728', 'Mesalamine (USAN:USP)', 'MESALAZINE (MART.)', 'MESALAZINE [MART.]', 'MESALAMINE (USP-RS)', 'MESALAMINE [USP-RS]', 'm Aminosalicylic Acid', 'Mesalazina [Spanish]', 'MESALAZINE (EP IMPURITY)', 'MESALAZINE [EP IMPURITY]', '5 Aminosalicylic Acid', 'p-Aminosalicylsaeure [German]', 'MESALAZINE (EP MONOGRAPH)', 'MESALAZINE [EP MONOGRAPH]', 'Mesavancol', 'MESALAMINE (USP MONOGRAPH)', 'MESALAMINE [USP MONOGRAPH]', 'Mesavance', 'Mezavant', 'meta Aminosalicylic Acid', 'meta-Aminosalicylic Acid', 'Mesalazine MMX', 'Mezavant XL', 'Mesalamine (USP)', 'Pentasa (TN)', 'Salofalk Granu-Stix', 'Apriso (TN)', 'Asacol (TN)', 'Canasa (TN)', 'Lialda (TN)', 'Rowasa (TN)', '5-AS', 'SR-01000763486', 'Mesalamine Rectal', 'AJG-501', 'SPD-476', 'SPD-480', 'Mesalamine (TN)', 'Delzicol (TN)', 'Sfrowasa (TN)', 'Mesalamine (Lialda)', 'ZALDYON', '5-aminosalicylic_acid', '51481-17-5', 'MD-0901', '5-Aminosalicyclic acid', '5-amino-salicylic acid', 'MESALAMINE [MI]', 'MESALAZINE [JAN]', 'Prestwick0_001069', 'Prestwick1_001069', 'Prestwick2_001069', 'Prestwick3_001069', 'MESALAMINE [HSDB]', 'WLN: ZR DQ CVQ', 'Z-206', 'MESALAMINE [VANDF]', 'CHEMBL704', 'Mesalazine (JP17/INN)', 'cid_4075', 'MESALAZINE [WHO-DD]', 'Oprea1_847633', 'SCHEMBL31297', '3amino-6-hydroxybenzoic acid', 'BSPBio_001058', 'KBioGR_002425', 'KBioSS_002431', 'MLS000758287', '5-Aminosalicylic acid, 95%', '5-Aminosalicylic acid, tablet', 'BIDD:GT0811', '3-amino-6-hydroxybenzoic acid', '5-amino-2-hydroxybenzoic acid,5-Aminosalicylic acid', 'SPBio_002969', 'BPBio1_001164', 'GTPL2700', 'sfRowasaSulfite-Free Formulation', 'MESALAMINE [ORANGE BOOK]', 'SCHEMBL18038934', '5-Aminosalicylic acid, >=99%', 'BDBM60918', 'KBio2_002425', 'KBio2_004993', 'KBio2_007561', 'KBio3_002904', '5-Aminosalicylic acid (5-ASA)', 'A07EC02', 'cMAP_000045', 'HMS1571E20', 'HMS2051M21', 'HMS2090I09', 'HMS2098E20', 'HMS3393M21', 'HMS3649K15', 'HMS3651M15', 'HMS3715E20', 'Pharmakon1600-01505993', 'BCP05326', 'Tox21_110384', 'Tox21_201610', 'Tox21_303125', 'AC8101', 'NSC759301', 's1681', 'AKOS000118959', 'Tox21_110384_1', 'AC-2764', 'BCP9000175', 'CCG-100829', 'DB00244', 'HS-0100', 'NC00079', 'NSC-759301', 'NCGC00016344-01', 'NCGC00016344-02', 'NCGC00016344-04', 'NCGC00016344-05', 'NCGC00016344-07', 'NCGC00090934-01', 'NCGC00090934-02', 'NCGC00257142-01', 'NCGC00259159-01', '5-amino-2-hydroxobenzoic acid monohydrate', 'BP-13074', 'HY-15027', 'SY002854', '5-Aminosalicylic acid, analytical standard', '5-Amino-2-hydroxybenzene-1-carboxylic Acid', 'A0317', 'AB00374979', 'AM20060091', 'NS00004165', 'SW197303-4', 'EN300-18389', 'C07138', 'D00377', 'AB00374979-09', 'AB00374979-10', 'AB00374979_11', 'AB00374979_12', 'Q412479', 'Q-201355', 'SR-01000763486-3', 'SR-01000763486-4', 'SR-01000763486-9', 'Z57127471', 'F1918-0003', 'Mesalazine, European Pharmacopoeia (EP) Reference Standard', 'Mesalamine, United States Pharmacopeia (USP) Reference Standard', 'Mesalamine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11', 'Mesalazine for system suitability, European Pharmacopoeia (EP) Reference Standard', '5-Aminosalicylic acid', '5-Aminosalicylic Acid', '89-57-6']	153.042593	-0.2251300000000002	negative	mcedrug	pluskal_fda_drugs_5005_C17_id
RQTOOFIXOKYGAN-UHFFFAOYSA-N	RQTOOFIXOKYGAN	CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC	CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC	NEDOCROMIL	['NEDOCROMIL', '69049-73-6', 'FPL 59002', 'Nedocromilum', 'Nedocromilo', '9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid', 'Nedocromilum [Latin]', 'C19H17NO7', 'FPL-59002', '9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid', 'UNII-0B535E0BN0', 'CHEBI:7492', 'DTXSID7023356', '0B535E0BN0', '9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure', 'DTXCID803356', '4H-Pyrano(3,2-g)quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-', '9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid', 'Nedocromilum (Latin)', 'NCGC00182073-02', 'Nedocromilo [Spanish]', '9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid', 'CAS-69049-73-6', 'FPL59002', 'Nedocromil [USAN:INN:BAN]', 'nedocromil calicum', '9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid', 'NEDOCROMIL [MI]', 'NEDOCROMIL [INN]', 'Nedocromil (USAN/INN)', 'NEDOCROMIL [USAN]', 'NEDOCROMIL [VANDF]', 'CHEMBL746', 'SCHEMBL4611', 'NEDOCROMIL [WHO-DD]', 'BIDD:GT0716', 'GTPL7607', 'Nedocromil, >=98% (HPLC)', 'EX-A098', 'R01AC07', 'R03BC03', 'S01GX04', 'BCP22724', 'Tox21_113148', 'MFCD00864606', '9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid', 'AKOS016014051', 'Tox21_113148_1', 'DB00716', 'NCGC00182073-03', 'NCGC00182073-07', 'AC-30178', 'AS-56153', 'HY-13448', 'FT-0630782', 'NS00009611', 'C07255', 'D05129', 'EN300-19765926', 'L001326', 'Q416706', 'SR-01000944506', 'SR-01000944506-1', '9-ethyl-4,6-dioxo-10-propylpyrano[5,6-g]quinoline-2,8-dicarboxylic acid', '9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaure', 'NEDOCROMIL', 'Nedocromil', '69049-73-6']	371.100502	3.255510000000001	both	mcedrug	pluskal_fda_drugs_5005_C17_id
NXFQHRVNIOXGAQ-YCRREMRBSA-N	NXFQHRVNIOXGAQ	O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	nitrofurantoin	['nitrofurantoin', '67-20-9', 'Macrodantin', 'Furadantin', '5-Nitrofurantoin', 'Furadantine', 'Furadantoin', 'Furadonine', 'Furadontin', 'Nifurantin', 'Furalan', 'Nitrofuradantin', 'Nitrofurantoine', 'Berkfurin', 'Chemiofuran', 'Furachel', 'Furadoine', 'Furadonin', 'Furantoin', 'Furatoin', 'Furobactina', 'Novofuran', 'Orafuran', 'Parfuran', 'Trantoin', 'Urantoin', 'Urofurin', 'Welfurin', 'Zoofurin', 'Cyantin', 'Cystit', 'Furina', 'Ituran', 'Nitoin', 'Urizept', 'Urodin', 'Urolong', 'Furadantine mc', 'Uro-Tablinen', 'Fur-ren', 'Nitrofurantoina', 'Benkfuran', 'Dantafur', 'Furadoninum', 'Furaloid', 'Macrobid', 'Macrofuran', 'Nierofu', 'Nitrex', 'Nitrofurantoinum', 'Fua Med', 'Cistofuran', 'Macrodantina', 'Macrofurin', 'N-Toin', 'Nifuretten', 'Alfuran', 'Berkfuran', 'Ceduran', 'Furabid', 'Furedan', 'Gerofuran', 'Phenurin', 'Siraliden', 'Uerineks', 'Urofuran', 'Urolisa', 'Macpac', 'PiyEloseptyl', 'Usaf ea-2', 'Furadantina MC', 'Furadantine-MC', 'Furophen T', 'Nitrofur-C', 'Ro-Antoin', 'Furadantin Retard', 'Uro-Selz', '1-(5-Nitro-2-furfurylideneamino)hydantoin', 'N-(5-Nitrofurfurylidene)-1-aminohydantoin', '1-((5-Nitrofurfurylidene)amino)hydantoin', '1-[(5-Nitrofurfurylidene)amino]hydantoin', 'N-(5-Nitro-2-furfurylidene)-1-aminohydantoin', '1-(5-Nitro-2-furfurylidenamino)hydantoin', 'NITROFURANTOIN, MACROCRYSTALLINE', 'Nitrofurantoin anhydrous', 'NCI-C55196', 'NSC 2107', 'Nitrofurantoine [INN-French]', 'Nitrofurantoinum [INN-Latin]', 'NSC 44150', 'CCRIS 1192', 'N-(5-Nitro-2-furfurylideno)-1-aminohydantoina', 'HSDB 3135', 'Nitrofurantoin macrocrystal', 'NSC-2107', 'EINECS 200-646-5', 'Nitrofurantoin, macrocrystals', 'NITROFURANTOIN MACROCRYSTALLINE', 'UNII-927AH8112L', 'CHEBI:71415', 'AI3-26388', 'Hydantoin, 1-((5-nitrofurfurylidene)amino)-', 'Nitrofurantoinum anhydrous', 'NSC-44150', '1-(((5-Nitrofuran-2-yl)methylene)amino)imidazolidine-2,4-dione', 'Nitrofurantoin Macrocrystals', '927AH8112L', '2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-', 'DTXCID90972', 'MLS000028500', 'DTXSID7020972', '1-[[(5-Nitro-2-furanyl)methylene]amino]-2,4-imidazolidinedione', 'J01XE01', 'NSC2107', '1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione', '2,4-Imidazolidinedione, 1-(((5-nitro-2-furanyl)methylene)amino)-', 'NSC44150', 'Nitrofurantoin [USP:INN:BAN:JAN]', 'MFCD00003224', 'MACROBID COMPONENT NITROFURANTOIN', 'furophen', 'urodil', 'NCGC00091505-01', 'NCGC00091505-07', 'SMR000058271', '1-((5-nitro-2-furanyl)methylene)amino-2,4-imidazolidenedione', 'uro-tablineu', 'NITROFURANTOIN COMPONENT OF MACROBID', '1-(((5-nitro-2-furanyl)methylene)amino)-2,4-imidazolidinedione', 'fua-med', '1-{[(1E)-(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione', 'Nitrofurantoina [DCIT]', 'NITROFURANTOIN (IARC)', 'NITROFURANTOIN [IARC]', '178170-37-1', 'Nitrofurantoine (INN-French)', 'Nitrofurantoinum (INN-Latin)', 'NITROFURANTOIN (MART.)', 'NITROFURANTOIN [MART.]', 'Nitro Macro', 'NITROFURANTION', 'NITROFURANTOIN (USP-RS)', 'NITROFURANTOIN [USP-RS]', 'Furodantin', 'Fuamed', 'Nitrofurantoin (USP:INN:BAN:JAN)', '1-{[(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione', 'NITROFURANTOIN (EP MONOGRAPH)', 'NITROFURANTOIN [EP MONOGRAPH]', 'NITROFURANTOIN (USP MONOGRAPH)', 'NITROFURANTOIN [USP MONOGRAPH]', 'Furadantin (TN)', 'Macrobid (TN)', '1-(((5-Nitrofuran-2-yl)methylene)-amino)imidazolidine-2,4-dione', '1516934-90-9', 'Hydantoin, 1-[(5-nitrofurfurylidene)amino]-', 'SR-05000001681', 'Furantoina', 'Furadoin', '1-(((5-nitro-2-furyl)methylene)amino)imidazolidine-2,4-dione', '1-{[(5-nitro-2-furyl)methylene]amino}imidazolidine-2,4-dione', 'Uvamin', 'N-(5-Nitro-2-furfurylideno)-1-aminohydantoina [Polish]', '1-[[(5-nitrofuran-2-yl)methylene]amino]imidazolidine-2,4-dione', '(E)-1-(((5-Nitrofuran-2-yl)methylene)amino)imidazolidine-2,4-dione', 'Nitrofurantoin (JAN/USP/INN)', 'Furophen T-Caps', 'CAS-67-20-9', 'Prestwick_358', 'Nitrofurantoin Macro', '5-Nitrofurantoindorn', 'ND-3320', 'ND-7248', 'Nitrofurantoin, 97%', 'Prestwick2_000168', 'Prestwick3_000168', 'Spectrum5_001367', 'Nitrofurantoin, crystalline', 'CHEMBL572', 'Nitrofurantion Macrocrystals', 'NITROFURANTOIN [MI]', 'cid_4509', 'NITROFURANTOIN [INN]', 'NITROFURANTOIN [JAN]', 'SCHEMBL29470', 'SCHEMBL29472', 'BSPBio_000035', 'BSPBio_002073', 'NITROFURANTOIN [HSDB]', 'BIDD:GT0181', 'Nitrofurantoin (macrocrystals)', 'NITROFURANTOIN [VANDF]', 'SPECTRUM1500433', 'BPBio1_000039', 'NITROFURANTOIN [WHO-DD]', 'SCHEMBL26698906', 'BDBM57045', 'CHEBI:95222', 'HMS500L06', 'NXFQHRVNIOXGAQ-YCRREMRBSA-N', 'HMS1568B17', 'HMS1920P21', 'HMS2091H16', 'HMS2095B17', 'HMS3712B17', 'Pharmakon1600-01500433', 'NITROFURANTOIN [GREEN BOOK]', '1-[(E)-(5-nitro-2-furyl)methyleneamino]imidazolidine-2,4-dione', 'HY-A0090', 'NITROFURANTOIN [ORANGE BOOK]', 'Tox21_111142', 'Tox21_201924', 'Tox21_300602', '1-{[(E)-(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione', '2,4-Imidazolidenedione, 1-(((5-nitro-2-furanyl)methylene)amino)-', 'CCG-40108', 'NSC757243', 's4536', 'AKOS001678301', 'Tox21_111142_1', 'DB00698', 'NSC-757243', 'IDI1_000224', 'NCGC00091505-03', 'NCGC00091505-04', 'NCGC00091505-05', 'NCGC00091505-06', 'NCGC00091505-08', 'NCGC00091505-09', 'NCGC00091505-10', 'NCGC00254547-01', 'NCGC00259473-01', 'NITROFURANTOIN ANHYDROUS [WHO-IP]', 'LS-13402', '1-((5-nitrofurfurylidene)amino)-hydantoin', 'SBI-0051457.P003', 'AB00513815', 'BB 0310231', 'N0883', 'NITROFURANTOIN MACROCRYSTALLINE [VANDF]', 'C07268', 'D00439', 'AB00052052_03', 'EN300-7466667', 'NITROFURANTOINUM ANHYDROUS [WHO-IP LATIN]', 'A835659', 'EN300-18241497', 'Hydantoin, n-(5-nitro-2-furfurylidene)-1-amino-', 'Nitrofurantoin, VETRANAL(TM), analytical standard', 'Q-201479', 'SR-05000001681-1', 'SR-05000001681-2', 'SR-05000001681-3', 'SR-05000001681-4', 'BRD-K76927775-001-05-0', 'Nitrofurantoin, Antibiotic for Culture Media Use Only', 'Z57152561', 'Hydantoin, 1-[(5-nitrofurfurylidene)amino]- (7CI,8CI)', 'MACROBID COMPONENT NITROFURANTOIN, MACROCRYSTALLINE', 'NITROFURANTOIN, MACROCRYSTALLINE COMPONENT OF MACROBID', '(E)-1-[(5-nitro-2-furyl)methylideneamino]imidazolidine-2,4-dione', '1-([(5-Nitro-2-furyl)methylidene]amino)-2,4-imidazolidinedione #', '1-[(E)-(5-nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione', 'Nitrofurantoin, United States Pharmacopeia (USP) Reference Standard', '1-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]imidazolidine-2,4-dione', 'N-(5-Nitro-2-furfurylidine)-1-aminohydantoin; N-(5-Nitrofurfurylidene)-1aminohydantoin', 'Nitrofurantoin, Pharmaceutical Secondary Standard; Certified Reference Material', 'nitrofurantoin', 'Nitrofurantoin', '67-20-9']	238.033819	-0.3618200000000002	negative	mcedrug	pluskal_fda_drugs_5005_C17_id
SDEAXTCZPQIFQM-UHFFFAOYSA-N	SDEAXTCZPQIFQM	Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2c3cc(NC4=NC(C)(C)CO4)ccc3ncn2)c1	Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2c3cc(NC4=NC(C)(C)CO4)ccc3ncn2)c1	Tucatinib	['Tucatinib', 'Irbinitinib', '937263-43-9', 'Tukysa', 'ONT-380', '6-DIAMINE', 'Arry 380', 'N6-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)-N4-(3-methyl-4-((1,2,4)triazolo(1,5-a)pyridin-7-yloxy)phenyl)quinazoline-4,6-diamine', 'UNII-234248D0HH', 'ONT 380', 'Irbinitinib(ARRY-380)', '234248D0HH', 'Irbinitinib; ARRY-380; ONT-380', '4,6-Quinazolinediamine, N6-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-N4-(3-methyl-4-((1,2,4)triazolo(1,5-a)pyridin-7-yloxy)phenyl)-', 'N4-(4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-3-methylphenyl)-N6-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)quinazoline-4,6-diamine', 'N6-(4,5-dihydro-4,4-dmethyl-2-oxazolyl)-N4-(3-methyl-4-((1,2,4)triazolo(1,5-A)pyridin-7-Yloxy)phenyl)-4,6-quinazolinediamine', 'Tucatinib [INN]', '4,6-QuinazolinediaMine, N6-(4,5-dihydro-4,4-diMethyl-2-oxazolyl)-N4-[3-Methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-', '6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine', 'Example 11 (WO2007059257A2)', 'Example 11 [WO2007059257A2]', 'tucatinibum', 'N6-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine', 'Tukysa (TN)', 'ONT-380;Tucatinib', 'TUCATINIB [MI]', 'Tucatinib (USAN/INN)', 'Tucatinib [USAN:INN]', 'TUCATINIB [USAN]', 'Irbinitinib; ARRY-380', 'TUCATINIB [WHO-DD]', 'N6-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4,6-quinazolinediamine', 'GTPL9922', 'SCHEMBL1193050', 'TUCATINIB [ORANGE BOOK]', 'CHEMBL3989868', 'SDEAXTCZPQIFQM-UHFFFAOYSA-N', 'BDBM471617', 'C26H24N8O2', 'DTXSID601027958', 'BCP15983', 'EX-A1031', 'MFCD22380467', 'NSC764581', 'NSC799335', 's8362', 'ARRY-380 (ONT-380)', 'AKOS026750449', 'CCG-264747', 'CS-3906', 'DB11652', 'MK-7119', 'NSC-764581', 'NSC-799335', 'SB17126', 'US10822334, Compound ONT380', 'NCGC00482879-02', 'AC-33037', 'AS-56109', 'BT177688', 'HY-16069', 'NS00072928', 'D11141', 'A857335', 'EN300-24438049', 'Q25100690', 'N6-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N4-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazoline-4,6-diamine', 'N6-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4,6-quinazolinediamine;', 'Tucatinib hemiethanolate', '1429755-56-5', 'CDZ29KT2FT', 'UNII-CDZ29KT2FT', 'AKOS040755391', 'Irbinitinib hemiethanolate;ARRY-380 hemiethanolate;ONT-380 hemiethanolate', 'Tucatinib (hemiethanolate)', 'Tucatinib', 'Tucatinib (hemiethanolate)', '1429755-56-5']	480.202222	2.32953	both	mcedrug	pluskal_fda_drugs_5005_C17_id
YECBIJXISLIIDS-UHFFFAOYSA-N	YECBIJXISLIIDS	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	Mepyramine	"['Mepyramine', 'pyrilamine', '91-84-9', 'Pyranisamine', 'Anthisan', 'Dorantamin', 'Mepiramine', 'Anhistabs', 'Anhistol', 'Antalergan', 'Antallergan', 'Antamine', 'Copsamine', 'Harvamine', 'Histacap', 'Histalon', 'Histapyran', 'Histasan', 'Maranhist', 'Neoantergan', 'Paraminyl', 'Statomin', 'Thylogen', 'Coradon', 'Dipane', 'Isamin', 'Kriptin', 'Mepyren', 'Nyscaps', 'Parmal', 'Pyramal', 'Stamine', 'Stangen', 'Neo-Bridal', 'Afko-Hist', 'Mepyramin', 'PYRA', 'Mepyraminum', 'Mepiramina', ""Wait's green mountain antihistamine"", 'RP 2786', 'NCI-C60651', 'Pyrilamide', 'CCRIS 4865', 'Neobridal', ""N',N'-Dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine"", 'Pyrlex', 'HSDB 5187', ""1,2-Ethanediamine, N-((4-methoxyphenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-"", 'Mepyraminum [INN-Latin]', 'Mepiramina [INN-Spanish]', 'UNII-HPE317O9TL', 'EINECS 202-102-2', 'HPE317O9TL', 'NSC 13136', 'NSC-13136', 'BRN 0269019', 'CHEBI:6762', 'DTXSID9023542', 'NSC13136', '2-((p-Methoxybenzyl)(2-(dimethylamino)ethyl)amino)pyridine', 'CHEMBL511', 'Pyridine, 2-((p-methoxybenzyl)(2-(dimethylamino)ethyl)amino)-', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-2-pyridyl-1,2-ethanediamine"", 'N1-(4-Methoxybenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine', 'DTXCID303542', '102206-59-7', '2-((2-(Dimethylamino)ethyl)-(p-methoxybenzyl)amino)pyridine', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-2-pyridylethylenediamine"", 'Pyridine, 2-((2-(dimethylamino)ethyl)(p-methoxybenzyl)amino)-', ""N-(para-Methoxybenzyl)-N',N'-dimethyl-N-2-pyridylethylenediamine"", ""N-p-Methoxybenzyl-N',N'-dimethyl-N-alpha-pyridylethylenediamine"", ""N-para-Methoxybenzyl-N',N'-dimethyl-N-alpha-pyridylethylenediamine"", '5-22-08-00381 (Beilstein Handbook Reference)', 'Mepyramine (INN)', ""N-(4-methoxybenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine"", 'N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine', '[3H]mepyramine', ""N-((4-Methoxyphenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine"", 'p-Methoxybenzyl-alpha-pyridyl-dimethyl-aethylendiamin', 'R.d. 2786', 'NCGC00015822-09', 'MEPYRAMINE [INN]', 'Mepyraminum (INN-Latin)', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-(alpha-pyridyl)ethylenediamine"", 'Mepiramina (INN-Spanish)', ""1,2-Ethanediamine, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-"", 'MEPYRAMINE (MART.)', 'MEPYRAMINE [MART.]', 'Mepyramin [German]', '2-[(2-Dimethylaminoethyl)(p-methoxybenzyl)amino]pyridine', 'p-Methoxy-benzyl-.alpha.-pyridyl-dimethyl-aethylendiamin', '2-[[2-(Dimethylamino)ethyl](p-methoxybenzyl)amino]pyridine', 'Mepyramine [INN:BAN]', 'Pyridine, 2-[[2-(dimethylamino)ethyl](p-methoxybenzyl)amino]-', '2-((2-(DIMETHYLAMINO)ETHYL)(P-METHOXYBENZYL)AMINO)PYRIDINE', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-(.alpha.-pyridyl)ethylenediamine"", ""N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine"", 'CAS-91-84-9', '[11C]pyrilamine', '[11C]-pyrilamine', '[11C]-Mepyramine', 'CAS-59-33-6', '2-[(p-Methoxybenzyl)[2-(dimethylamino)ethyl]amino]pyridine', 'Pyriliamine', '2-[[2-(Dimethylamino)ethyl]-(p-methoxybenzyl)amino]pyridine', 'Pyridine, 2-[(p-methoxybenzyl)[2-(dimethylamino)ethyl]amino]-', '2-((2-DIMETHYLAMINOETHYL)(P-METHOXYBENZYL)AMINO)PYRIDINE', 'Pyrilamine salt with fine resin', '3H]pyrilamine', ""N,N-dimethyl-N'-{[4-(methyloxy)phenyl]methyl}-N'-pyridin-2-ylethane-1,2-diamine"", ""N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine"", 'Histan (Salt/Mix)', 'Pymafed (Salt/Mix)', 'Antihist (Salt/Mix)', 'Minihist (Salt/Mix)', 'Spectrum_000904', 'Tocris-0660', 'Prefrin A (Salt/Mix)', 'PYRILAMINE [MI]', 'p-Methoxybenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]', 'Prestwick0_000289', 'Prestwick1_000289', 'Prestwick2_000289', 'Prestwick3_000289', 'Spectrum2_001306', 'Spectrum3_000605', 'Spectrum4_000493', 'Spectrum5_001264', 'Lopac-P-5514', 'MEPYRAMINE [HSDB]', 'PYRILAMINE [VANDF]', 'MEPYRAMINE [WHO-DD]', 'Lopac0_000890', 'Oprea1_317349', 'SCHEMBL19114', 'BSPBio_000198', 'BSPBio_002110', 'KBioGR_001005', 'KBioSS_001384', 'BIDD:GT0215', 'DivK1c_000175', 'SPBio_001371', 'SPBio_002417', 'BPBio1_000218', 'CCRIS 1330 (Salt/Mix)', 'GTPL1227', 'GTPL3957', 'BDBM22567', 'KBio1_000175', 'KBio2_001384', 'KBio2_003952', 'KBio2_006520', 'KBio3_001610', 'D04AA02', 'R06AC01', 'NINDS_000175', 'HMS2089M19', 'Tox21_110230', 'Tox21_200978', 'MFCD00023451', 'AKOS001637059', ""N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", 'Tox21_110230_1', 'CCG-204972', 'DB06691', 'RD 2786', 'SDCCGSBI-0050865.P005', 'IDI1_000175', 'WLN: T6NJ BN2N1&1&1R DO1', 'WLN: T6NJ DN1R DO1&2N1&1', ""N-(p-Methoxybenzyl)-N',2-ethanediamine"", 'NCGC00015822-01', 'NCGC00015822-02', 'NCGC00015822-03', 'NCGC00015822-04', 'NCGC00015822-05', 'NCGC00015822-06', 'NCGC00015822-07', 'NCGC00015822-08', 'NCGC00015822-10', 'NCGC00015822-11', 'NCGC00015822-12', 'NCGC00015822-13', 'NCGC00015822-15', 'NCGC00015822-17', 'NCGC00015822-21', 'NCGC00023513-02', 'NCGC00023513-04', 'NCGC00023513-05', 'NCGC00023513-06', 'NCGC00258531-01', 'TS-08382', 'SBI-0050865.P004', 'AB00053539', 'FT-0628211', 'NS00008274', 'D08183', 'AB00053539-19', 'AB00053539_20', 'AB00053539_21', 'EN300-18535450', 'L000391', 'Q3800087', 'BRD-K97564742-050-04-6', 'BRD-K97564742-050-05-3', 'BRD-K97564742-103-01-9', ""1, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-"", ""Ethylenediamine, N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)-"", ""Ethylenediamine,N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)-"", ""n,n-dimethyl-n'-(4-methoxybenzyl)-n'-(2-pyridyl)ethylenediamine"", ""N,N-Dimethyl-N'-(p-methoxybenzyl)-N'-(2 -Pyridyl)ethylenediamine"", ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-2-(pyridylethylene)diamine"", ""N-p-Methoxybenzyl-N',N'-dimethyl-N-.alpha.-pyridylethylenediamine"", 'Pyridine, 2-[[2-(dimethylamino)ethyl][p-methoxybenzyl)amino]]-', ""N,N-Dimethyl-N'-(4-methoxybenzyl)-N'-(.alpha.-pyridyl)-ethylenediaminene"", 'N-(4-methoxybenzyl)-N ,N -dimethyl-N-pyridin-2-ylethane-1,2-diamine', 'N-Dimethylamino-aethyl-N-p-methoxy-benzyl-.alpha.-amino-pyridin-maleat', ""N-P-METHOXYBENZYL-N'N'-DIMETHYL-N-ALPHA-PYRIDYLETHYLENEDIAMINE"", ""1,2-Ethanediamine, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridyl-"", ""N-((4-METHOXYPHENYL)METHYL)-N'N'-DIMETHYL-N-2-PYRIDINYL-1,2-ETHANEDIAMINE"", ""N-((4-METHOXYPHENYL)METHYL)-N-2-PYRIDINYL-N',N'-DIMETHYL-1,2-ETHANEDIAMINE"", 'Y5E', 'PYRILAMINE MALEATE', 'Mepyramine maleate', '59-33-6', 'Histatex', 'Histan', 'Pyrilamine maleate salt', 'Anisopyradamine', 'Histosol', 'Minihist', 'Pymafed', 'Diaminide maleate', 'Paraminyl maleate', 'Antihist', 'Enrumay', 'Histine', 'Paramal', 'Pyraninyl', 'Renstamin', 'Pyramal maleate', 'Stangen maleate', 'Anthisan maleate', 'Statomin maleate', 'Thylogen maleate', 'Pyra-Maleate', 'Neoantergan maleate', 'Pyranilamine maleate', 'Pyranisamine maleate', 'Neo-Antergan maleate', '2786 R.P. maleate', 'Neo-antergan', 'Histavet-P', 'NSC-3604', 'R35D29L3ZA', 'DTXSID4021216', '2-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amino)pyridine maleate (1:1)', 'MFCD00069333', ""1,2-Ethanediamine, N-((4-methoxyphenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-, (Z)-2-butenedioate (1:1)"", 'MLS000069668', 'DTXCID201216', 'Kriptin maleate', 'Pyra maleate', '2-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amino)pyridine bimaleate', 'Prefrin A', 'Dorantamin maleate', ""1,2-Ethanediamine,N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-,(2Z)-2-butenedioate (1:1)"", 'SMR000058495', '2-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amino)pyridine maleate', 'PREFRIN-A COMPONENT PYRILAMINE MALEATE', '2-[[2-(Dimethylamino)ethyl](p-methoxybenzyl)amino]pyridine bimaleate', 'Histavet-P (veterinary)', 'PYRILAMINE MALEATE COMPONENT OF PREFRIN-A', ""(E)-But-2-enedioic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", ""(Z)-but-2-enedioic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", ""N,N-dimethyl-N'-{[4-(methyloxy)phenyl]methyl}-N'-pyridin-2-ylethane-1,2-diamine (2Z)-but-2-enedioate"", 'Mepyramine hydrogen maleinate', 'Mepyramine maleate salt', 'MEPYRAMINE MALEATE (MART.)', 'MEPYRAMINE MALEATE [MART.]', 'Pyma', 'PYRILAMINE MALEATE (USP-RS)', 'PYRILAMINE MALEATE [USP-RS]', '2-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amino)-pyridine maleate', '2-[[2-(Dimethylamino)ethyl](p-methoxybenzyl)amino]pyridine maleate', 'Mepiramine maleate', 'N1-(4-methoxybenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine maleate', 'MEPYRAMINE MALEATE (EP MONOGRAPH)', 'MEPYRAMINE MALEATE [EP MONOGRAPH]', 'component of Pyrdex', ""N-(4-METHOXYBENZYL)-N',N'-DIMETHYL-N-PYRIDIN-2-YLETHANE-1,2-DIAMINE (2Z)-BUT-2-ENEDIOATE"", 'PYRILAMINE MALEATE (USP MONOGRAPH)', 'PYRILAMINE MALEATE [USP MONOGRAPH]', 'Pymafed (TN)', 'CCRIS 1330', 'SR-01000000225', 'NSC 3604', 'EINECS 200-422-7', 'Pyrilamine maleate (USP)', 'component of Endotussin-NN', 'UNII-R35D29L3ZA', 'N-Dimethylaminoethyl-N-p-methoxy-alpha-aminopyridine maleate', 'Pyrilamine maleate [USAN:USP]', 'HistALL', 'C17H23N3O.C4H4O4', ""N,N-Dimethyl-N'-(4-methoxybenzyl)-N'-(2-pyridyl)ethylenediamine maleate"", ""N-p-Methoxybenzyl-N',N'-dimethyl-N-alpha-pyridylethylenediamine maleate"", 'Maleate, Mepyramine', 'Maleate, Pyrilamine', 'Prestwick_634', 'Childrens PediaClear 8', 'Opera_ID_1702', 'P 5514', 'Pyridine, 2-((2-(dimethylamino)ethyl)(p-methoxybenzyl)amino)-, maleate (1:1)', 'Pyrilamine Maleate Injection', 'SCHEMBL27430', ""1,2-Ethanediamine, N-((4-methoxyphenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-, (2Z)-2-butenedioate (1:1)"", 'MLS001148634', 'Pyrilamine maleate; Mepyramine', 'SPECTRUM1500519', 'PYRILAMINE MALEATE [MI]', 'CHEMBL1201006', 'HMS500I17', 'NSC3604', 'HMS1568J20', 'HMS1920N10', 'HMS2092E11', 'HMS2095J20', 'HMS2234I23', 'HMS2234I24', 'HMS3262B22', 'HMS3411M20', 'HMS3675M20', 'HMS3712J20', 'Pharmakon1600-01500519', 'PYRILAMINE MALEATE [VANDF]', 'HY-B1281', 'MEPYRAMINE MALEATE [WHO-DD]', 'Tox21_200514', 'Tox21_500890', 'CCG-39244', 'HB2622', 'N-(Dimethylamino)ethyl-N-(p-methoxy)-.alpha.-aminopyridine maleate', 'NSC757305', 's4382', 'AKOS015950805', ""N-(p-Methoxybenzyl)-N',N'-dimethyl-N-.alpha.-pyridylethylenediamine maleate"", 'LP00890', 'NSC-757305', 'PYRILAMINE MALEATE [GREEN BOOK]', ""N-(4-Methoxyphenyl)methyl-N',N'-dimethyl-N-(2-pyridinyl)-1,2-ethanediamine maleate salt"", 'PYRILAMINE MALEATE [ORANGE BOOK]', 'NCGC00094209-01', 'NCGC00094209-02', 'NCGC00094209-03', 'NCGC00094209-04', 'NCGC00094209-05', 'NCGC00258068-01', 'NCGC00261575-01', '1,2-Ethanediamine, N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-, (2Z)-2-butenedioate (1:1)', 'SMR000653462', 'CS-0013057', 'EU-0100890', 'NS00079141', 'P2369', 'D05660', 'WLN: T6NJ BN1R DO1&2N1&1 &OV1U1VO', 'SR-01000000225-2', 'SR-01000000225-4', 'SR-01000000225-5', 'SR-01000000225-8', 'Q27287732', 'N-(p-Methoxybenzyl)-N,2-ethanediamine, maleic acid salt', 'Mepyramine maleate, European Pharmacopoeia (EP) Reference Standard', '2-((2-DIMETHYLAMINOETHYL)(P-METHOXYBENZYL)AMINO)-PYRIDINE MALEATE', 'Pyrilamine maleate, United States Pharmacopeia (USP) Reference Standard', ""1, N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-, (Z)-2-butenedioate (1:1)"", ""N-(4-Methoxyphenyl)methyl-N',N'-dimethyl-N-(2-pyridinyl)-1,2-ethanediamine Maleate"", ""N-P-METHOXYBENZYL-N'-N'-DIMETHYL-N-ALPHA-PYRIDYLETHYLENEDIAMINE MALEATE"", 'N1-(4-methoxybenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diaminemaleate', 'Pyrilamine maleate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Mepyramine', 'Mepyramine maleate', '59-33-6']"	285.184112	1.7606699999999995	positive	mcedrug	pluskal_fda_drugs_5005_C17_id
VGYFMXBACGZSIL-MCBHFWOFSA-N	VGYFMXBACGZSIL	O=C(O)CC(O)CC(O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1	O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1	Pitavastatin	['Pitavastatin', 'Itavastatin', '147511-69-1', 'Livalo', 'Pitavastatin [INN]', 'NK 104', 'pitavastatia', 'pitavastatine', 'pitavastatinum', 'UNII-M5681Q5F9P', 'CHEBI:32020', 'M5681Q5F9P', 'NK-104', '(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid', 'NSC-760423', '(3R,5S,6E)-7-(2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, (3R,5S,6E)-', 'DTXSID1048384', 'HSDB 8367', '(3R,5S,6E)-7-(2-Cyclopropyl-4-(p-fluorophenyl)-3-quinolyl)-3,5-dihydroxy-6-heptenoic acid', 'NSC 760423', 'P-872441', 'NIKITA', '(3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid', '(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid', 'PITAVASTATIN (MART.)', 'PITAVASTATIN [MART.]', '6-Heptenoic acid, 7-(2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl)-3,5-dihydroxy-, (3R,5S,6E)-', '6-Heptenoic acid, 7-(2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl)-3,5-dihydroxy-, (S-(R*,S*-(E)))-', '121659-03-8', '(E,3R,5S)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid', 'Pitavastatina', '(3r,5s,6e)-7-[2-cyclopropyl-4-(p-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-6-heptenoic acid', 'P 872441', 'PITAVASTATIN [MI]', 'SCHEMBL3369', 'PITAVASTATIN [VANDF]', 'K-924 component Pivastatin', '( )-(3R,5S,6E)-7-(2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolyl)-3,5-dihydroxy-6-heptenoic acid', 'MLS006010096', 'PITAVASTATIN [WHO-DD]', 'SCHEMBL464781', 'GTPL3035', 'CHEMBL1201753', 'DTXCID2028357', 'BDBM86707', 'HY-B0144A', 'C10AA08', 'VGYFMXBACGZSIL-MCBHFWOFSA-N', 'AKOS005145916', 'AM84440', 'DB08860', 'SMR003965244', 'CAS_147511-69-1', 'EN300-25660282', 'Q412677', 'BRD-K75958547-001-01-2', '(+)-(3R,5S,6E)-7-(2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolyl)-3,5-dihydroxy-6-heptenoic acid', '(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy hept-6-enoic acid', '(E)-(3R,5S)-7-[2-Cyclopropyl-4-(4-fluoro-phenyl)-quinolin-3-yl]-3,5-dihydroxy-hept-6-enoic acid', '(e)-(3r,5s)-7-[2-cyclopropyl-4-(4-fluoro-phenyl)-quinolin-3-yl]-3,5-dihydroxy-hept-6enoic acid', 'E-(3R,5S)-7-[2-Cyclopropyl-4-(4fluoro-phenyl)quinolin-3-yl]-3,5-dihydroxy-hept-6-enoic acid', 'Pitavastatin (Calcium)', '147526-32-7', 'Pitavastatin', 'Pitavastatin (Calcium)', '147526-32-7']	421.168936	3.600240000000003	both	mcedrug	pluskal_fda_drugs_5005_C17_id
YJQPYGGHQPGBLI-KGSXXDOSSA-N	YJQPYGGHQPGBLI	COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)cc4)c(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)cc4)c(=O)oc3c2C)OC1(C)C	novobiocin	['novobiocin', '303-81-1', 'Streptonivicin', 'Cardelmycin', 'Inamycin', 'Albamycin', 'Spheromycin', 'Cathomycin', 'Crystallinic acid', 'Antibiotic PA-93', 'Cathocin', 'Novobiocina', 'Novobiocine', 'Novobiocinum', 'Robiocina', 'Sirbiocina', 'Stilbiocina', 'Albamix', 'Novo-R', 'Novobiocine [INN-French]', 'Novobiocinum [INN-Latin]', 'Novobiocina [INN-Spanish]', 'PA 93', 'U 6391', 'HSDB 7443', 'EINECS 206-146-3', 'Benzamide, N-(7-((3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-beta-L-lyxo-hexopyranosyl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)-', 'UNII-17EC19951N', 'CHEBI:28368', 'AI3-50148', '17EC19951N', 'CHEMBL36506', '7-(3-(O-Carbamoyl)-4-(O-methyl)-5,5-dimethyl-alpha-L-lyxopyranosyloxy)-4-hydroxy-3-(4-hydroxy-3-(3-methyl-2-butenyl)benzamidol)-8-methylcumarin', '7-(Carbamoyltetrahydro-3-hydroxy-5-methoxy-6,6-dimethylpyran-2-yloxy)-4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamide)-8-methyl-2H-chromen-2-one', 'NOV', 'DTXSID3041083', 'Novobiocine (INN-French)', 'Novobiocinum (INN-Latin)', 'Novobiocin [INN:BAN]', 'Novobiocina (INN-Spanish)', 'NOVOBIOCIN (MART.)', 'NOVOBIOCIN [MART.]', 'NOVOBIOCIN (USP-RS)', 'NOVOBIOCIN [USP-RS]', '(3R,4S,5R,6R)-5-Hydroxy-6-((4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido)-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate', 'Coumarin, 7-(4-(carbamoyloxy)tetrahydro-3-hydroxy-5-methoxy-6,6-dimethylpyran-2-yloxy)-4-hydroxy-3-(4-hydroxy-3-(4-hydroxy-3-(3-methyl-2-butenyl)benzamido)-8-methyl-', 'N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide', '(3R,4S,5R,6R)-5-hydroxy-6-{[4-hydroxy-3-({[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}amino)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate', '[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate', 'NSC2382', 'Vulcamicina', 'Vulkamycin', 'Biotexin', 'Streptonivicin (*Sodium salt*)', '1476-53-5', '4urn', '4uro', 'Albamix Feed Medication', 'Spectrum_001001', '1aj6', 'NOVOBIOCIN [MI]', 'NOVOBIOCIN [INN]', 'Spectrum2_000977', 'Spectrum3_000528', 'Spectrum4_000457', 'Spectrum5_001274', 'NOVOBIOCIN [HSDB]', 'NOVOBIOCIN [VANDF]', 'NOVOBIOCIN [WHO-DD]', 'SCHEMBL24805', 'BDBM282', 'BSPBio_002115', 'KBioGR_000874', 'KBioGR_002402', 'KBioSS_001481', 'KBioSS_002407', 'MLS001032086', 'DivK1c_000260', 'SCHEMBL238345', 'SPBio_001013', 'MEGxm0_000273', 'NOVOBIOCIN [GREEN BOOK]', 'DTXCID1021083', 'ACon0_000808', 'ACon1_001693', 'GTPL12021', 'KBio1_000260', 'KBio2_001481', 'KBio2_002402', 'KBio2_004049', 'KBio2_004970', 'KBio2_006617', 'KBio2_007538', 'KBio3_001615', 'KBio3_002881', 'cMAP_000043', 'NINDS_000260', 'HY-B0425', 'BDBM50226181', 'AKOS027295139', 'AT38053', 'DB01051', 'IDI1_000260', 'NCGC00188981-01', 'N-[7-[[3-O-(Aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-.beta.-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-butenyl)', 'SMR000718617', 'Novobiocin 1000 microg/mL in Acetonitrile', 'A-256', 'CS-0082991', 'NS00010563', 'C05080', 'EN300-19736048', 'Novobiocin, Antibiotic for Culture Media Use Only', 'Q1639291', 'W-204218', 'BRD-K85307935-236-02-0', '(3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamido)-2-oxo-2H-chromen-7-yloxy)-3-methoxy-2,2-dimethyl-tetrahydro-2H-pyran-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamido)-8-methyl-2-oxo-2H-chromen-7-yloxy)-3-methoxy-2,2-dimethyl-tetrahydro-2H-pyran-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamido)-8-methyl-2-oxo-2H-chromen-7-yloxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzene]amido}-8-methyl-4-oxo-4H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate', '(3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzene]amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate', '[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] carbamate', 'BENZAMIDE, N-(7-((3-O-(AMINOCARBONYL)-6-DEOXY-5-C-METHYL-4-O-METHYL-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-4-HYDROXY-8-METHYL-2-OXO-2H-1-BENZOPYRAN-3-YL)-4-HYDROXY-3-(3-METHYL-2-BUTEN-1-YL)-', 'BENZAMIDE, N-(7-((3-O-(AMINOCARBONYL)-6-DEOXY-5-C-METHYL-4-O-METHYL-.BETA.-L-LYXO-HEXOPYRANOSYL)OXY)-4-HYDROXY-8-METHYL-2-OXO-2H-1-BENZOPYRAN-3-YL)-4-HYDROXY-3-(3-METHYL-2-BUTENYL)-', 'BENZAMIDE, N-(7-((3-O-(AMINOCARBONYL)-6-DEOXY-5-C-METHYL-4-O-METHYL-alpha-L-LYXO-HEXOPYRANOSYL)OXY)-4-HYDROXY-8-METHYL-2-OXO-2H-1-BENZOPYRAN-3-YL)-4-HYDROXY-3-(3-METHYL-2-BUTEN-1-YL)-', 'Carbamic acid (3R,4S,5R,6R)-5-hydroxy-6-{4-hydroxy-3-[4-hydroxy-3-(3-methyl-but-2-enyl)-benzoylamino]-8-methyl-2-oxo-2H-chromen-7-yloxy}-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester', 'Carbamic acid (3R,4S,5R,6R)-5-hydroxy-6-{4-hydroxy-3-[4-hydroxy-3-(4-methyl-pent-3-enyl)-benzoylamino]-8-methyl-2-oxo-2H-chromen-7-yloxy}-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester', 'Carbamic acid 5-hydroxy-6-{4-hydroxy-3-[4-hydroxy-3-(3-methyl-but-2-enyl)-benzoylamino]-8-methyl-2-oxo-2H-chromen-7-yloxy}-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester', 'Carbamic acid 5-hydroxy-6-{4-hydroxy-3-[4-hydroxy-3-(3-methyl-but-2-enyl)-benzoylamino]-8-methyl-2-oxo-2H-chromen-7-yloxy}-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester(Novobiocin)', 'NOVOBIOCIN SODIUM', 'Novobiocin (Sodium)', 'sodium 4-((7-(((2R,3R,4S,5R)-4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl)-2-(3-methylbut-2-en-1-yl)phenolate', 'Novobiocin sodium salt', 'Novobiocin sodium (Albamycin)', 'HY-B0425A', 'WWPRGAYLRGSOSU-RNROJPEYSA-M', 'HMS3714H09', 's2492', 'AKOS037515755', 'CCG-220834', 'SW199300-2', 'D82027', 'Z2756516923', 'sodium;4-[[7-[(2R,3R,4S,5R)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate', 'sodium4-((7-(((2R,3R,4S,5R)-4-(carbamoyloxy)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl)-2-(3-methylbut-2-en-1-yl)phenolate', 'novobiocin', 'Novobiocin (sodium)', '1476-53-5']	612.23191	2.166620000000001	both	mcedrug	pluskal_fda_drugs_5005_C17_id
XUZMWHLSFXCVMG-UHFFFAOYSA-N	XUZMWHLSFXCVMG	CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1	CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1	Baricitinib	['Baricitinib', '1187594-09-7', 'olumiant', 'LY3009104', 'INCB028050', 'INCB 028050', '2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', 'INCB-028050', 'UNII-ISP4442I3Y', 'LY-3009104', 'ISP4442I3Y', 'Baricitinib [USAN:INN]', '1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', 'LY 3009104', '3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-', 'CHEBI:95341', 'DTXSID30152228', '2-(3-(4-(3H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', 'LY3009104 (phosphate);INCB028050 (phosphate)', 'INCB28050', '3-AZETIDINEACETONITRILE, 1-(ETHYLSULFONYL)-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-1H-PYRAZOL-1-YL]-', 'Baricitinib [USAN]', 'Baricitinib (LY3009104, INCB028050)', 'baricitinibum', 'C16H17N7O2S', 'INCB 28050', 'Olumiant (TN)', '(1-(Ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile', '{1-(ethylsulfonyl)-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]azetidin-3-yl}acetonitrile', '1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-azetidineacetonitrile', '2-(3-(4-(3H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', '3JW', 'BARICITINIB [MI]', 'BARICITINIB [INN]', 'BARICITINIB [JAN]', 'JAK inhibitors: baricitinib', 'BARICITINIB [WHO-DD]', '2-[1-ETHYLSULFONYL-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PYRAZOL-1-YL]AZETIDIN-3-YL]ACETONITRILE', 'MLS006011247', 'SCHEMBL871150', 'Baricitinib (JAN/USAN/INN)', 'Baricitinib (LY3009104)', 'BARICITINIB [EMA EPAR]', 'Baricitinib (INCB028050)', 'GTPL7792', 'CHEMBL2105759', 'DTXCID5074719', 'BARICITINIB [ORANGE BOOK]', 'EX-A413', 'L04AA37', 'XUZMWHLSFXCVMG-UHFFFAOYSA-N', 'HMS3651L17', 'HMS3672M15', 'HMS3747G21', 'BCP04686', 'BDBM50021656', 'MFCD21608464', 'NSC799357', 's2851', 'AKOS022186127', 'AKOS025401933', 'AM81232', 'BCP9000380', 'CCG-268312', 'CS-0724', 'DB11817', 'DS-7641', 'NSC-799357', 'PB27275', 'SB10845', 'NCGC00345839-01', 'NCGC00345839-14', 'NCGC00345839-16', 'AC-27404', 'HY-15315', 'SMR004703006', 'BCP0726000031', 'Baricitinib (INCB28050, LY3009104)', 'FT-0775037', 'NS00072974', 'SW220096-1', 'D10308', 'A892931', 'EN300-24435973', 'J-503551', 'Q4860707', 'Z2724205326', '(1-(Ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)ethanenitrile', '2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl]acetonitrile', 'INCB 28050; INCB28050; LY-3009104;1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyriMidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', 'Baricitinib (phosphate)', '1187595-84-1', 'Baricitinib', 'Baricitinib (phosphate)', '1187595-84-1']	371.116444	0.28724	both	mcedrug	pluskal_fda_drugs_5005_C18_id
MWYDSXOGIBMAET-UHFFFAOYSA-N	MWYDSXOGIBMAET	COc1c(OCCCN2CCOCC2)ccc2c3NCCn3c(=NC(=O)c3cnc(N)nc3)nc12	COc1c(OCCCN2CCOCC2)ccc2c3NCCn3c(=NC(=O)c3cnc(N)nc3)nc12	Copanlisib	['Copanlisib', '1032568-63-0', 'BAY 80-6946', 'BAY-80-6946', 'Aliqopa', 'BAY80-6946', '2-amino-N-(7-methoxy-8-(3-morpholinopropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)pyrimidine-5-carboxamide', 'WI6V529FZ9', 'Copanlisib (BAY 80-6946)', '2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide', '2-Amino-N-[2,3-dihydro-7-methoxy-8-[3-(4-morpholinyl)propoxy]imidazo[1,2-c]quinazolin-5-yl]-5-pyrimidinecarboxamide', '2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyrimidine-5-carboxamide', 'BAY 80-6946 (Copanlisib)', 'Copanlisib [INN]', 'copanlisibum', 'UNII-WI6V529FZ9', '2-AMINO-N-(7-METHOXY-8-(3-MORPHOLIN-4-YLPROPOXY)-2,3-DIHYDROIMIDAZO(1,2-C)QUINAZOLIN-5-YL)PYRIMIDINE-5-CARBOXAMIDE', 'Copanlisib tris-HCl', 'COPANLISIB [MI]', 'Copanlisib (USAN/INN)', 'Copanlisib [USAN:INN]', 'COPANLISIB [USAN]', 'COPANLISIB [WHO-DD]', 'Copanlisib(BAY80-6946)', 'GTPL7875', 'SCHEMBL1655478', 'BAY 80-6946; Copanlisib', 'BAY-80-6946 tris-HCl', 'Copanlisib; BAY-80-6946', 'CHEMBL3218576', 'SCHEMBL13084037', 'DTXSID00145728', 'CHEBI:173077', 'PZBCKZWLPGJMAO-UHFFFAOYSA-N', 'BCP04754', 'EX-A2005', 'BDBM50204093', 'MFCD18633201', 'NSC760443', 'NSC800076', 'NSC809693', 'NSC816437', 's2802', 'AKOS025290222', 'BAY-806946', 'CS-0741', 'DB12483', 'NSC-760443', 'NSC-800076', 'NSC-809693', 'NSC-816437', 'PB22956', 'VS-0128', 'NCGC00346457-01', 'NCGC00346457-02', 'NCGC00346457-04', '2-amino-N-(7-methoxy-8-(3-morpholinopropoxy)-2,3-dihydroimidazo(1,2-c)quinazolin-4-yl)pyrimidine-5-carboxamide', 'AC-28438', 'BAY 80-6946?', 'BC164810', 'HY-15346', 'NS00072920', 'D10867', 'Q19903876', '2-AMINO-N-(7-METHOXY-8-(3-(MORPHOLIN-4-YL)PROPOXY)-2,3-DIHYDROIMIDAZO(1,2-C)QUINAZOLIN-5-YL(PYRIMIDINE-5-CARBOXAMIDE', '2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1.2-c]quinazolin-5-yl]pyrimidine-5-carboxamide', '2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide', '5-PYRIMIDINECARBOXAMIDE, 2-AMINO-N-(2,3-DIHYDRO-7-METHOXY-8-(3-(4-MORPHOLINYL)PROPOXY)IMIDAZO(1,2-C)QUINAZOLIN-5-YL)-', 'Copanlisib dihydrochloride', 'Copanlisib hydrochloride', '1402152-13-9', 'copanlisib HCl', 'BAY 80-6946 dihydrochloride', 'BAY-80-6946 dihydrochloride', 'Copanlisib hydrochloride [USAN]', 'Copanlisib 2HCl', 'Copanlisib (dihydrochloride)', 'UNII-03ZI7RZ52O', '03ZI7RZ52O', 'BAY 84-1236', 'BAY-84-1236', '2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyrimidine-5-carboxamide;dihydrochloride', '5-Pyrimidinecarboxamide, 2-amino-N-(2,3-dihydro-7-methoxy-8-(3-(4-morpholinyl)propoxy)imidazo(1,2-C)quinazolin-5-yl)-, hydrochloride (1:2)', 'COPANLISIB HCI', 'Copanlisib hydrochloride (USAN)', '2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide dihydrochloride', '5-Pyrimidinecarboxamide, 2-amino-N-[2,3-dihydro-7-methoxy-8-[3-(4-morpholinyl)propoxy]imidazo[1,2-c]quinazolin-5-yl]-, hydrochloride (1:2);5-Pyrimidinecarboxamide, 2-amino-N-[2,3-dihydro-7-methoxy-8-[3-(4-morpholinyl)propoxy]imidazo[1,2-c]quinazolin-5-yl]-, hydrochloride (1:2)', 'CHEMBL3545068', 'SCHEMBL12971151', 'CHEBI:173081', 'DTXSID301027642', 'BCP19774', 'COPANLISIB HYDROCHLORIDE [MI]', 'HY-15346A', 'AKOS040741564', 'COPANLISIB HYDROCHLORIDE [WHO-DD]', 'COPANLISIB HYDROCHLORIDE ANHYDROUS', 'MS-30106', 'CS-0030910', 'Copanlisib dihydrochloride (BAY 80-6946)?', 'COPANLISIB DIHYDROCHLORIDE [ORANGE BOOK]', 'D10797', 'Q27247597', 'BAY 80-6946 dihydrochlorideBAY 80-6946 dihydrochloride', 'Copanlisib', 'Copanlisib (dihydrochloride)', '1402152-13-9']	480.223351	-0.5844799999999954	positive	mcedrug	pluskal_fda_drugs_5005_C18_id
LIRCDOVJWUGTMW-ZWNOBZJWSA-N	LIRCDOVJWUGTMW	O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1	O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	CHLORAMPHENICOL SUCCINATE	['CHLORAMPHENICOL SUCCINATE', 'chloramphenicol hemisuccinate', '3544-94-3', 'Chronicin foam', 'Levomycetin succinate', 'Chloramphenicol monosuccinate', 'Kemicetine succinate', 'ZCX619U9A1', 'NSC-756676', 'Paraxin succinate', '4-((2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy)-4-oxobutanoic acid', '4-[(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid', '4-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxo-butanoic acid', 'Chloromycetin succinate', 'Levomycetin hemisuccinate', 'NCGC00094619-04', 'Succinato de cloranfenicol', 'UNII-ZCX619U9A1', 'Chloramphenicol acid succinate', 'Chloramphenicol hydrogen succinate', 'EINECS 222-590-0', 'Succinato de cloranfenicol [Spanish]', 'BRN 3228488', 'Spectrum_000122', 'Spectrum2_000083', 'Spectrum3_000337', 'Spectrum4_000274', 'Spectrum5_000679', 'Chloramphenicol ICN (TN)', 'BSPBio_001973', 'KBioGR_000768', 'KBioSS_000582', '4-13-00-02756 (Beilstein Handbook Reference)', 'DivK1c_000689', 'SPECTRUM1500173', 'SPBio_000006', 'chloramphenicol-sodium-succinate', 'CHEBI:3606', 'CHEMBL1201281', 'DTXSID8048155', 'SCHEMBL12495640', 'HMS502C11', 'KBio1_000689', 'KBio2_000582', 'KBio2_003150', 'KBio2_005718', 'KBio3_001193', 'LIRCDOVJWUGTMW-ZWNOBZJWSA-N', 'NINDS_000689', 'HMS1920M17', 'HMS2091C06', 'Pharmakon1600-01500173', 'HY-N7114', 'CCG-40017', 'NSC756676', 'AKOS040746697', 'DB07565', 'NSC 756676', 'IDI1_000689', 'NCGC00094619-03', 'SBI-0051278.P003', 'CS-0013524', 'NS00029860', 'CHLORAMPHENICOL HEMISUCCINATE [WHO-DD]', 'D07675', 'EN300-33341413', 'Q27096784', '(2-((Dichloroacetyl)amino)-3-hydroxy-3-(4-nitrophenyl)propyl) hydrogen (R-(R*,R*))-succinate', '4-{[(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl]oxy}-4-oxobutanoic acid', 'Butanedioic acid, 1-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] ester', 'SUCCINIC ACID HYDROGEN 1-((2R,3R)-3-(4-NITROPHENYL)-2-(DICHLOROACETYLAMINO)-3-HYDROXYPROPAN-1-YL) ESTER', 'Succinic acid mono-[2-(2,2-dichloro-acetylamino)-3-hydroxy-3-(4-nitro-phenyl)-propyl] ester', 'Succinic acid, alpha-monoester with D-threo-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)acetamide', 'Chloramphenicol succinate (sodium)', '982-57-0', 'CHLORAMPHENICOL SUCCINATE', 'Chloramphenicol succinate (sodium)', '982-57-0']	422.028371	0.8893800000000001	negative	mcedrug	pluskal_fda_drugs_5005_C18_id
KTOLOIKYVCHRJW-XZMZPDFPSA-N	KTOLOIKYVCHRJW	[N-]=[N+]=NC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O	[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O	Azvudine	"['Azvudine', '1011529-10-4', 'RO-0622', ""4'-C-azido-2'-deoxy-2'-fluoro-beta-D-arabinocytidine"", '4-amino-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', '4-amino-1-((2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Azvudine?', '4-amino-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'CHEMBL519846', 'FNCRO-0622', 'SCHEMBL15866623', 'DTXSID901027757', 'GLXC-25994', '4-Amino-1-(4-C-azido-2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-2(1H)-pyrimidinone;4-Amino-1-(4-C-azido-2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-2(1H)-pyrimidinone', 'EX-A7288', 'AKOS040741284', 'HY-19314', 'TS-07964', '1ST178922', 'CS-0015081', 'F86375', 'A848947', '2(1H)-PyriMidinone, 4-aMino-1-(4-C-azido-2-deoxy-2-fluoro-b-D-arabinofuranosyl)-', 'Azvudine (hydrochloride)', '1333126-31-0', 'Azvudine', 'Azvudine (hydrochloride)', '1333126-31-0']"	286.082581	-0.4285199999999999	both	mcedrug	pluskal_fda_drugs_5005_C18_id
CBVCZFGXHXORBI-PXQQMZJSSA-N	CBVCZFGXHXORBI	CC(C)(C)NC(=O)C1CN(Cc2cnccc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O	CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	indinavir	"['indinavir', '150378-17-9', 'Crixivan', 'Compound J', 'MK-639', 'Indinavir anhydrous', 'MK639', 'CHEBI:44032', '(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide', 'CHEMBL115', '9MG78X43ZT', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-', 'L-735524', 'Indinavir [USAN:INN:BAN]', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, (1(1S,2R),5(S))-', 'Indinavir System Suitability', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide', 'D-erythro-Pentonamide, 2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-((2S)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-', 'N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE', 'UNII-9MG78X43ZT', '1hsg', '1hsh', '1sdt', '1sdu', '1sdv', '1sgu', '2avo', '2avs', '2avv', '2bpx', 'Propolis+Indinavir', 'Crixivan (TM)', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide', 'Indinavir, 19', 'L735,524', 'Indinavir & IFNL1', 'Indinavir & IFNL2', 'Indinavir & IFNL3', '1c6y', '1k6c', 'Indinavir & IL-29', 'INDINAVIR [INN]', 'Indinavir & IL-28A', 'Indinavir & IL-28B', 'INDINAVIR [MI]', 'INDINAVIR [WHO-DD]', 'SCHEMBL6317', 'BIDD:PXR0141', 'Indinavir & Interleukin 29', 'BDBM517', 'Indinavir & Interleukin 28A', 'Indinavir & Interleukin 28B', 'BIDD:GT0378', 'L 735,524', 'DTXSID4043802', 'GTPL12684', 'Indinavir & Interferon lambda-1', 'Indinavir & Interferon lambda-2', 'Indinavir & Interferon lambda-3', 'Indinavir (*1:1 Sulfate salt*)', 'HY-B0689', 'BDBM50067593', 'RS-253', 'AKOS000280989', 'AM84463', 'AT13874', 'DB00224', 'KS-5060', 'NCGC00159460-01', 'NCGC00159460-03', 'NCGC00159460-10', 'NCGC00159460-13', 'AC-20034', 'C07051', 'AB00698241-07', 'EN300-19767270', 'Q425490', 'J-008694', 'L-735, 524', 'N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY', '(.ALPHA.R,.GAMMA.S,2S)-.ALPHA.-BENZYL-2-(TERT-BUTYLCARBAMOYL)-.GAMMA.-HYDROXY-N-((1S,2R)-2-HYDROXY-1-INDANYL)-4-(3-PYRIDYLMETHYL)-1-PIPERAZINEVALERAMIDE', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide', '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (non-preferred name)', '(S)-1-((2S,4R)-4-benzyl-2-hydroxy-5-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylamino)-5-oxopentyl)-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide', '2,3,5-Trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide sulfate', '2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide', 'BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE', ""Propolis & 4-Hydroxy-N-(2-hydroxy-2,3-dihydro-1H-1-indanyl)-N'-(1,1-dimethylethyl)-2-phenylmethyl-5-[4-(3-pyridylmethyl)-1-piperzinyl]hexanediamide"", 'Indinavir (sulfate)', '157810-81-6', 'indinavir', 'Indinavir (sulfate)', '157810-81-6']"	613.362805	2.6480600000000023	both	mcedrug	pluskal_fda_drugs_5005_C18_id
WUBBRNOQWQTFEX-UHFFFAOYSA-N	WUBBRNOQWQTFEX	Nc1cc(O)c(C(=O)O)cc1	Nc1cc(O)c(C(=O)O)cc1	4-Aminosalicylic acid	['4-Aminosalicylic acid', '65-49-6', '4-Amino-2-hydroxybenzoic acid', 'Aminosalicylic acid', 'P-AMINOSALICYLIC ACID', 'Rezipas', 'Para-aminosalicylic acid', 'Aminopar', 'Pamisyl', 'Parasal', 'Paser', 'Parasalindon', 'Deapasil', 'Paramycin', 'Apacil', 'Gabbropas', 'Parasalicil', 'Pasnodia', 'Aminox', 'Benzoic acid, 4-amino-2-hydroxy-', 'Entepas', 'Osacyl', 'Pamacyl', 'Pasalon', 'Pasara', 'Pasdium', 'Pasmed', 'Pasolac', 'Propasa', 'Pasem', 'Pasa', '2-Hydroxy-4-aminobenzoic acid', 'APAS', 'PASK', 'Para-Pas', 'Sanipirol-4', 'para-Amino salicylic acid', 'Hellipidyl', 'Pascorbic', 'PAS-C', 'PAS (acid)', '4-Aminosalicylate', 'PAS', 'Kyselina p-aminosalicylova', 'aminosalicylate', 'Salicylic acid, 4-amino-', '3-Hydroxy-4-carboxyaniline', 'Amino-pas', 'Sanipriol-4', 'NIH 2939', 'NSC 2083', 'MFCD00007789', '4-Asa', 'AMINOSALICYLATE SODIUM', 'Aminosalicylic Acid [USP]', 'A 1909', '4-amino-2-hydroxy-benzoic acid', 'p-amino salicylic acid', 'NSC-2083', 'MLS000069418', 'CHEBI:27565', 'NSC2083', '5B2658E0N2', 'Aminosalyl', 'Helipidyl', 'SMR000059110', 'Paser Granules', 'Aminosalicylic acid (USP)', 'MLS000069579', 'PAS (VAN)', '4-Aminosalicylicacid', 'Benzoic acid, 4-aminohydroxy-', 'HSDB 3203', '4-amino salicylic acid', 'Kyselina p-aminosalicylova [Czech]', 'SR-01000002990', 'SMR000058830', 'EINECS 200-613-5', 'BRN 0473071', 'P.A.S', 'Aminosalicylic', 'Granupas', 'AI3-50142', 'UNII-5B2658E0N2', 'ISONICOTINIC ACID HYDRAZIDE P-AMINOSALICYLATE SALT', 'Pamisyl (TN)', 'Paser (TN)', '4-Aminosalicyclic acid', 'Spectrum_000042', '.gamma.-Aminosalicylate', 'Opera_ID_614', 'Spectrum2_000001', 'Spectrum3_000297', 'Spectrum4_000145', 'Spectrum5_000804', 'para-amino-salicyclic acid', 'WLN: ZR CQ DVQ', 'Salicyclic acid, 4-amino-', 'SCHEMBL2262', 'CHEMBL1169', 'BSPBio_001834', 'KBioGR_000590', 'KBioSS_000422', '4-14-00-01967 (Beilstein Handbook Reference)', 'MLS001148121', '4-Aminosalicylic acid, 99%', 'BIDD:GT0175', 'DivK1c_000350', '4-amino-2-hydroxobenzoic acid', 'SPBio_000001', 'p-Aminosalicylic acid STANDARD', 'DTXSID2022591', 'BDBM48319', 'HMS501B12', 'KBio1_000350', 'KBio2_000422', 'KBio2_002990', 'KBio2_005558', 'KBio3_001334', '4-azanyl-2-oxidanyl-benzoic acid', 'cid_11988145', 'NINDS_000350', 'AMINOSALICYLIC ACID [HSDB]', 'HMS2090I07', 'HMS2093L14', 'HMS2236I04', 'HMS3371A17', 'HMS3715M08', 'KUC106682N', 'AMINOSALICYLIC ACID [VANDF]', 'P-AMINOSALICYLIC ACID [MI]', 'AMINOSALICYLIC ACID [MART.]', 'AMY31099', 'BCP18565', 'HY-I0447', 'AMINOSALICYLIC ACID [USP-RS]', 'AMINOSALICYLIC ACID [WHO-DD]', 'CCG-39969', 's5211', 'AKOS000121200', 'CS-W023102', 'DB00233', 'PB47849', '4-AMINO,2-HYDROXY-BENZOIC ACID', 'IDI1_000350', 'AMINOSALICYLIC ACID [ORANGE BOOK]', 'NCGC00018110-01', 'NCGC00018110-02', 'NCGC00018110-03', 'NCGC00018110-04', 'AC-12894', 'AS-11043', 'SY001079', 'AMINOSALICYLIC ACID [USP MONOGRAPH]', 'KSC-11-207-13', 'SBI-0051279.P003', 'SBI-0051279.P004', 'MESALAZINE IMPURITY E [EP IMPURITY]', 'A0420', 'FT-0617609', 'FT-0689453', 'NS00010608', 'EN300-18730', 'C02518', 'D00162', 'NEOPASALATE COMPONENT AMINOSALICYLIC ACID', 'P17508', 'AB00051913-20', 'AMINOSALICYLIC ACID COMPONENT OF NEOPASALATE', 'Q229924', 'Q-200437', 'SR-01000002990-4', 'SR-01000002990-6', '4-Aminosalicylic acid, Vetec(TM) reagent grade, 99%', 'Z90121065', 'F2191-0245', 'para-aminosalicylic acid;Aminosalicylic acid;4-aminosalicylate', 'Aminosalicylic acid, United States Pharmacopeia (USP) Reference Standard', '4-Aminosalicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11', 'Sodium 4-aminosalicylate (dihydrate)', '6018-19-5', '4-Aminosalicylic acid', 'Sodium 4-aminosalicylate (dihydrate)', '6018-19-5']	153.042593	-0.2251300000000003	negative	mcedrug	pluskal_fda_drugs_5005_C18_id
LOUPRKONTZGTKE-LHHVKLHASA-N	LOUPRKONTZGTKE	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1c2cc(OC)ccc2ncc1	quinidine	"['quinidine', '56-54-2', '(+)-Quinidine', 'Conquinine', 'Pitayine', 'Chinidin', 'Conchinin', '(8R,9S)-Quinidine', 'beta-Quinine', 'Quinidex', ""(9S)-6'-Methoxycinchonan-9-ol"", 'Kinidin', 'Conchinine', 'Cin-Quin', 'beta-Quinidine', 'chinidinum', 'quinidina', 'Quinicardine', 'Quinora', '(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 6'-methoxy-, (9S)-"", 'Chinidine', 'CHEBI:28593', 'alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol', '.beta.-Quinidine', 'UNII-ITX08688JL', 'Quinaglute', 'CCRIS 672', 'Quiniduran', 'Auriquin', 'HSDB 225', 'ITX08688JL', 'DTXSID4023549', 'Quinidine sulfate', 'NCI-C56246', 'EINECS 200-279-0', '6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', 'CHEMBL1294', 'Quinact', '(1S)-(6-Methoxyquinolin-4-yl)((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', 'DTXCID70819883', 'MFCD00135581', 'alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol (9S)-', '(9S)-6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', '(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol', ""(3'.alpha., 9S)-6'-Methoxycinchonan-9-ol"", 'QUINIDINE (MART.)', 'QUINIDINE [MART.]', '(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol', 'TCMDC-131239', '(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol', '(S)-(6-methoxyquinolin-4-yl)((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol', 'CAS-56-54-2', 'Chinidin [German]', '(S)-((2S,4S,5R)-5-ETHENYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(6-METHOXYQUINOLIN-4-YL)METHANOL', 'SMR000857275', 'Quinidine [BAN:NF]', 'Quinindine', ""(8R,9S)-6'-Methoxycinchonan-9-ol"", '(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo(2.2.2)oct-2-yl)-methanol', '(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol', 'Quinidine anhydrous', 'NCGC00159499-02', 'QDN', 'Quinidine, anhydrous', 'NSC10004', 'Quinidine (>85%)', 'QUINIDINE [MI]', 'QUINIDINE [HSDB]', 'Prestwick3_000280', 'QUINIDINE [VANDF]', 'bmse000511', 'Epitope ID:141803', 'QUINIDINE [WHO-DD]', 'SCHEMBL15943', 'BSPBio_000160', 'MLS001335913', 'MLS001335914', 'MLS002548869', 'BPBio1_000176', 'GTPL2342', 'SCHEMBL17537608', 'LOUPRKONTZGTKE-LHHVKLHASA-N', 'HMS2234L10', 'HMS3259O09', 'NCI-C56426', 'HY-B1751', 'Tox21_111720', 'Tox21_201110', '6-methoxy--(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol', 'BDBM50121975', 'AKOS015920101', 'Tox21_111720_1', 'CCG-256507', 'CS-7812', 'DB00908', 'NC00478', 'SDCCGMLS-0066600.P001', 'NCGC00091231-01', 'NCGC00091231-02', 'NCGC00091231-03', 'NCGC00091231-04', 'NCGC00091231-18', 'NCGC00091231-29', 'NCGC00258662-01', 'AS-30538', 'QUININE SULFATE IMPURITY A [WHO-IP]', 'AB00514657', 'NS00098768', 'QUININE BISULFATE IMPURITY A [WHO-IP]', 'EN300-305202', 'AB01562940_01', 'QUININE SULFATE IMPURITY A [EP IMPURITY]', ""CINCHONAN-9-0L, 6'-METHOXY-, (95)-"", 'Q412496', 'W-109256', 'BRD-K59632282-052-01-5', 'BRD-K59632282-052-02-3', 'BRD-K70799801-311-02-7', 'Quinidine (may contain up to 15% of dihydroquinidine)', 'QUININE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', 'Quinidine, crystallized, >=98.0% (dried material, NT)', 'Z1741976976', 'QUININE BISULFATE HEPTAHYDRATE IMPURITY A [WHO-IP]', ""6'-METHOXY-ALPHA-(5-VINYL-2-QUINUCLIDINYL)-4-QUINOLINEMETHONOL"", 'Quinidine hydrochloride monohydrate', '6151-40-2', 'quinidine', 'Quinidine hydrochloride monohydrate', '6151-40-2']"	324.183778	2.22766	positive	mcedrug	pluskal_fda_drugs_5005_C18_id
POGQSBRIGCQNEG-UHFFFAOYSA-N	POGQSBRIGCQNEG	NC(=O)c1cn(Cc2c(F)cccc2F)nn1	NC(=O)c1cn(Cc2c(F)cccc2F)nn1	Rufinamide	['Rufinamide', '106308-44-5', 'Banzel', 'Inovelon', '1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide', 'Cgp 33101', 'CGP-33101', 'RUF 331', 'Xilep', 'RUF-331', '1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-Triazole-4-carboxamide', '1-[(2,6-difluorophenyl)methyl]triazole-4-carboxamide', 'C10H8F2N4O', 'E-2080', 'E2080', 'UNII-WFW942PR79', 'E 2080', 'SYN111', 'WFW942PR79', 'DTXSID1046506', 'CGP33101', 'CGP 33,101', 'DTXCID9026506', '1H-1,2,3-Triazole-4-carboxamide, 1-[(2,6-difluorophenyl)methyl]-', 'MFCD00865314', 'NCGC00165883-02', '170939-95-4', '1H-1,2,3-Triazole-4-carboxamide, 1-((2,6-difluorophenyl)methyl)-', 'RUFINAMIDE (MART.)', 'RUFINAMIDE [MART.]', 'RUFINAMIDE (USP-RS)', 'RUFINAMIDE [USP-RS]', 'RUFINAMIDE (USP MONOGRAPH)', 'RUFINAMIDE [USP MONOGRAPH]', '1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4 carboxamide', 'SMR000857122', 'CAS-106308-44-5', 'rufinamidum', 'Rufinamida', 'Rufinamide [USAN:INN:BAN]', 'SYN-111', 'Banzel (TN)', 'Rufinamide (Banzel)', 'RUFINAMIDE [MI]', 'RUFINAMIDE [INN]', 'RUFINAMIDE [JAN]', 'RUFINAMIDE [USAN]', 'RUFINAMIDE [VANDF]', 'RUFINAMIDE [WHO-DD]', 'SYN11', 'Rufinamide (JAN/USP/INN)', 'MLS001332513', 'MLS001332514', 'RUFINAMIDE [EMA EPAR]', 'SCHEMBL230448', 'GTPL7470', 'CHEMBL1201754', 'RUFINAMIDE [ORANGE BOOK]', 'N03AF03', 'CHEBI:134966', 'HMS2232M19', 'HMS3262O14', 'HMS3371A06', 'HMS3651O05', 'HMS3884G07', 'BCP21828', 'HY-A0042', 'Tox21 112267', 'Tox21_112267', 'Tox21_500796', 'BDBM50515492', 'HB1039', 's1256', 'AKOS005145897', 'Rufinamide, >=98% (HPLC), powder', 'Tox21_112267_1', 'AC-1429', 'CCG-222100', 'CS-1455', 'DB06201', 'LP00796', 'SB18904', 'SDCCGSBI-0633757.P001', 'NCGC00165883-01', 'NCGC00165883-03', 'NCGC00165883-04', 'NCGC00165883-11', 'NCGC00261481-01', 'AS-13861', 'FT-0656828', 'FT-0674479', 'NS00000547', 'R0143', 'SW219770-1', 'C71253', 'D05775', 'EN300-120881', 'AB00918347-05', 'AB00918347_06', 'A801414', 'Q408565', 'SR-01000842156', 'J-001568', 'SR-01000842156-4', '1-[(2,6-difluorophenyl)methyl]-4-triazolecarboxamide', 'F0001-2404', 'Z1532717444', '1-(2,6-Difluorobenzyl)-1H-1,2,3-triazol-4-carboxamide', 'Rufinamide, United States Pharmacopeia (USP) Reference Standard', '1-[[2,6-bis(fluoranyl)phenyl]methyl]-1,2,3-triazole-4-carboxamide', 'Rufinamide', 'Rufinamide', '106308-44-5']	238.066617	0.5940800000000003	positive	mcedrug	pluskal_fda_drugs_5005_C18_id
HSJFYRYGGKLQBT-UHFFFAOYSA-N	HSJFYRYGGKLQBT	COc1ccccc1OC(=O)c1ccccc1OC(C)=O	COc1ccccc1OC(=O)c1ccccc1OC(C)=O	Guacetisal	['Guacetisal', '55482-89-8', '2-methoxyphenyl 2-acetoxybenzoate', 'Guacetisal [INN]', 'Aspirin guaiacol ester', 'Prontomucil', 'o-Methoxyphenyl salicylate acetate', 'Broncaspin', 'T6EKB9V2O2', 'Benzoic acid, 2-(acetyloxy)-, 2-methoxyphenyl ester', 'Guacetisalum', 'Guacetisal (INN)', '(2-methoxyphenyl) 2-acetyloxybenzoate', 'Guacetisalum [INN-Latin]', 'EINECS 259-663-1', 'UNII-T6EKB9V2O2', 'Prontomucil (TN)', 'GUACETISAL [MART.]', 'GUACETISAL [WHO-DD]', 'SCHEMBL948974', 'CHEMBL2105097', 'DTXSID40204060', 'CHEBI:135185', 'ASPIRIN GUAIACOL ESTER [MI]', 'BCP13585', 'MFCD00864354', 'AKOS016013942', 'CS-7899', 'DB13538', 'DS-6467', 'HY-17477', 'NS00033326', 'D07292', 'O10824', 'A913310', 'Q1028455', 'Guacetisal', 'Guacetisal', '55482-89-8']	286.084124	1.39776	missing	mcedrug	pluskal_fda_drugs_5005_C19_id
HMJIYCCIJYRONP-UHFFFAOYSA-N	HMJIYCCIJYRONP	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12	isradipine	['isradipine', '75695-93-1', 'DynaCirc', 'Isradipin', 'Prescal', 'Lomir', 'Isrodipine', 'Dynacirc CR', 'Esradin', 'Clivoten', 'PN 200-110', 'Dynacrine', 'Isradipinum [Latin]', 'Isradipino [Spanish]', 'PN-200-110', 'Isradipino', 'Isradipinum', 'Rebriden', '(+-)-Isradipine', 'DynaCire', 'DynaCire CR', 'PN 200', '(+/-)-Isradipine', '3-isopropyl 5-methyl 4-(benzo[c][1,2,5]oxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '3-O-methyl 5-O-propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'UNII-YO1UK1S598', 'NSC-759892', 'YO1UK1S598', '131970-21-3', '3,5-Pyridinedicarboxylic acid, 4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester', 'DTXSID4023179', 'MFCD00153820', '3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester', 'DTXCID203179', 'Isradipine [USAN:USP:INN:BAN]', 'Isradipinum (Latin)', 'NSC 759892', 'ISRADIPINE (MART.)', 'ISRADIPINE [MART.]', 'ISRADIPINE (USP-RS)', 'ISRADIPINE [USP-RS]', '3,5-Pyridinedicarboxylic acid, 4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester, (+-)-', 'Isradipine (Dynacirc)', 'ISRADIPINE (EP MONOGRAPH)', 'ISRADIPINE [EP MONOGRAPH]', 'ISRADIPINE (USP MONOGRAPH)', 'ISRADIPINE [USP MONOGRAPH]', 'Isradipine (USAN:USP:INN:BAN)', 'Icaz', 'C19H21N3O5', '3,5-PYRIDINEDICARBOXYLIC ACID, 4-(4-BENZOFURAZANYL)-1,4-DIHYDRO-2,6-DIMETHYL-, METHYL 1-METHYLETHYL ESTER, (+/-)-', '3-methyl 5-propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '4-(2,1,3-Benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinecarboxylic acid methyl 1-methylethyl ester', 'ISOPROPYL METHYL (+/-)-4-(4-BENZOFURAZANYL)-1,4-DIHYDRO-2,6-DIMETHYL-3,5-PYRIDINEDICARBOXYLATE', 'SMR000466320', 'SMR002529690', 'DynaCirc (TN)', 'Isradipine (USP/INN)', 'SR-01000597526', 'isradipina', 'NCGC00016931-01', 'Isradipine; Methyl 1-methylethyl (4RS)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '(plusmn)-isradipine', 'CAS-75695-93-1', 'PN200-110', 'Isopropyl methyl (+-)-4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'Spectrum_000218', 'ISRADIPINE [MI]', 'PN-200110', 'ISRADIPINE [INN]', 'Prestwick0_001021', 'Prestwick1_001021', 'Prestwick2_001021', 'Prestwick3_001021', '(.+/-.)-Isradipine', 'ISRADIPINE [USAN]', 'ISRADIPINE [VANDF]', 'CHEMBL1648', 'ISRADIPINE [WHO-DD]', 'SCHEMBL34555', 'BSPBio_001201', 'KBioSS_000698', '4-(4-Benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methylethyl ester', 'MLS000759425', 'MLS001424076', 'MLS002154106', 'MLS003915633', 'MLS006010138', 'O5-methyl O3-propan-2-yl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'SPBio_003062', 'BPBio1_001323', 'CHEBI:6073', 'CHEMBL315436', 'GTPL4488', 'CHEMBL3211306', 'ISRADIPINE [ORANGE BOOK]', 'KBio2_000698', 'KBio2_003266', 'KBio2_005834', 'C08CA03', 'HMS1571M03', 'HMS2051J12', 'HMS2098M03', 'HMS2235O12', 'HMS3268D21', 'HMS3393J12', 'HMS3413A15', 'HMS3655C17', 'HMS3677A15', 'HMS3715M03', 'HMS3884E06', 'Pharmakon1600-02300234', 'BCP06719', 'HY-B0233', 'Benzo[1,2,5]oxadiazol-4-aldehyde', 'Tox21_110690', 'BDBM50436176', 'HB1223', 'NSC759892', 's1662', 'AKOS015895129', 'Isradipine, >=98% (HPLC), solid', 'Tox21_110690_1', 'AC-8539', 'CCG-101027', 'CCG-213711', 'DB00270', 'HS-0085', 'NC00277', 'Isopropyl Methyl 4-(4-Benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'NCGC00025341-01', 'NCGC00025341-02', 'NCGC00025341-03', 'NCGC00025341-06', '3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester (9CI)', '4-(2,1,3-Benzooxadiazol-4-yl)-2.6-dimethyl-1,4-dihydro-3-isopropyloxycarbonylpyridine-5-carboxylic Acid Methyl Ester', '4-(4-Benzofurazanyl)-1,-4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methhylethyl ester', '4-(4-Benzofurazanyl)-1,-4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methylethyl ester', '4-(4-Benzofurazanyl)-1,4-dihydro-2,-6-dimethyl-3,5-pyridinedicarboxylic acid methyl 1-methylethyl ester', 'isopropyl 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-3-pyridinecarboxylate', 'methyl 1-methylethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'PD002963', 'PD033063', 'AB00514007', 'I0876', 'NS00004669', 'SW220017-1', 'D00349', 'AB00514007_02', 'AB00514007_03', 'EN300-19741623', 'Q414873', 'J-513454', 'SR-01000597526-1', 'SR-01000597526-2', 'SR-01000597526-8', 'BRD-A90799790-001-03-3', 'BRD-A90799790-001-10-8', 'Isradipine, European Pharmacopoeia (EP) Reference Standard', 'Isradipine, United States Pharmacopeia (USP) Reference Standard', 'Isopropyl Methyl 4-(2,1,3-Benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimet', '3,5-Pyridinedicarboxylic acid, 4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester, (.+/-.)-', '3-Isopropyl 5-methyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate #', '4-(2,1,3-Benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydro-3-isopropyloxycarbonyl-pyridine-5-carboxylic acid methyl ester', '4-(4-Benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic Acid Isopropyl Methyl Ester', 'Isopropyl methyl (.+/-.)-4-(4-benzfurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'Isopropyl methyl (.+/-.)-4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'Isopropyl methyl(+-)-4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'isradipine', 'Isradipine', '75695-93-1']	371.148121	2.09907	both	mcedrug	pluskal_fda_drugs_5005_C19_id
WXXSNCNJFUAIDG-UHFFFAOYSA-N	WXXSNCNJFUAIDG	COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N	COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N	Riociguat	['Riociguat', '625115-55-1', 'Adempas', 'BAY 63-2521', 'Riociguat (BAY 63-2521)', 'Riociguat-d3', 'riociguatum', 'Methyl (4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-yl)(methyl)carbamate', 'UNII-RU3FE2Y4XI', 'RU3FE2Y4XI', '1304478-72-5', 'BAY-63-2521', 'CHEBI:76018', 'methyl N-(4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate', 'N-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methylcarbamic acid methyl ester', 'RIOCIGUAT (USP-RS)', 'RIOCIGUAT [USP-RS]', 'Methyl 4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl(methyl)carbamate', 'Methyl N-(4,6-diamino-2-{1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate', 'methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate', 'RIOCIGUAT (EP MONOGRAPH)', 'RIOCIGUAT [EP MONOGRAPH]', 'RIOCIGUAT (USP MONOGRAPH)', 'RIOCIGUAT [USP MONOGRAPH]', 'Riociguat [INN]', 'Carbamic acid, (4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)methyl-, methyl ester', 'Carbamic acid, N-(4,6-diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)-N-methyl-, methyl ester', 'methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate', 'Riociguate', 'Riociguat [USAN:INN:JAN]', 'C20H19FN8O2', 'Riocguat-d3', 'GZO', 'methyl (4,6-diamino-2-(1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)methylcarbamate', 'methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamate', 'Methyl 4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl(methyl)carbamate', 'Methyl N-(4,6-Diamino-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-5-pyrimidinyl)-N-methyl-carbaminate', 'METHYL N-(4,6-DIAMINO-2-(1-((2-FLUOROPHENYL)METHYL)-1H-PYRAZOLO(3,4-B)PYRIDIN-3-YL)PYRIMIDIN-5-YL)-N-METHYLCARBAMATE', 'Methyl N-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methyl-carbaminate', 'Adempas (TN)', 'BAY 632521', 'RIOCIGUAT [JAN]', 'RIOCIGUAT [MI]', 'RIOCIGUAT [USAN]', 'RIOCIGUAT [VANDF]', 'RIOCIGUAT [WHO-DD]', 'Bay 63-2521,Riociguat', 'Riociguat (JAN/USAN/INN)', 'SCHEMBL245457', 'GTPL5257', 'RIOCIGUAT [ORANGE BOOK]', 'CHEMBL2107834', 'AMY4218', 'C02KX05', 'DTXSID50978109', 'WXXSNCNJFUAIDG-UHFFFAOYSA-N', 'BCP04750', 'BCP23980', 'EX-A2023', 'Riociguat,CAS:625115-55-1', 'MFCD19443708', 's8135', 'AKOS015900718', 'AKOS032950011', 'BAY-632521', 'BCP9000382', 'CCG-268912', 'CS-0584', 'DB08931', 'PB25734', 'NCGC00379065-03', 'NCGC00379065-04', 'NCGC00379065-05', 'AC-27647', 'AS-19299', 'HY-14779', 'methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methyl-carbamate', 'BCP0726000023', 'NS00069317', 'D09572', 'BAY 63-2521; BAY 632521', 'EN300-7413126', 'Q2154494', 'BAY 63-2521-d3; BAY 632521-d3; Methyl [4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]methylcarbamate-d3', 'Riociguat', 'Riociguat', '625115-55-1']	422.1615	0.4377200000000004	positive	mcedrug	pluskal_fda_drugs_5005_C19_id
JJJFUHOGVZWXNQ-UHFFFAOYSA-N	JJJFUHOGVZWXNQ	C=C(C#N)C(=O)OCCCC	C=C(C#N)C(=O)OCCCC	ENBUCRILATE	['ENBUCRILATE', 'Butyl 2-cyanoacrylate', '6606-65-1', 'n-butyl cyanoacrylate', 'Histoacryl', 'BUTYL CYANOACRYLATE', 'n-Butyl-2-cyanoacrylate', 'butyl 2-cyanoprop-2-enoate', '2-Propenoic acid, 2-cyano-, butyl ester', 'Glustitch', 'Medibond', 'Medicryl', 'Periacryl', 'Vetbond', 'F8CEP82QNP', '2-Cyano-2-propenoic acid butyl ester', 'Enbucrilate (INN)', '25154-80-7', 'ENBUCRILATE [INN]', 'Enbucrilato', 'Enbucrilatum', 'Enbucrilate [INN:BAN]', 'UNII-F8CEP82QNP', 'Enbucrilatum [INN-Latin]', 'Enbucrilato [INN-Spanish]', 'Butyl 2-cyano-2-propenoate', 'Histoacryl (TN)', 'EINECS 229-552-2', 'EC 229-552-2', 'ENBUCRILATE [MART.]', 'SCHEMBL24796', 'ENBUCRILATE [WHO-DD]', '95% (stabilized with TBC)', 'Cyanoacrylic acid n-butyl ester', 'CHEMBL2104251', 'DTXSID5064417', 'CHEBI:134778', 'JJJFUHOGVZWXNQ-UHFFFAOYSA-N', 'N-BUTYL CYANOACRYLATE [MI]', 'Butyl cyanoacrylateButyl cyanoacrylate', 'MFCD00134196', 'AKOS006272156', 'DB12358', 'DS-7460', 'HY-107346', 'A8931', 'CS-0028189', 'FT-0693110', 'NS00003729', 'D07893', 'A1-01952', 'Q5003173', 'InChI=1/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H', 'ENBUCRILATE', 'Enbucrilate', '6606-65-1']	153.078979	1.40948	missing	mcedrug	pluskal_fda_drugs_5005_C19_id
YVPYQUNUQOZFHG-UHFFFAOYSA-N	YVPYQUNUQOZFHG	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	Diatrizoic acid	['Diatrizoic acid', 'amidotrizoic acid', '117-96-4', 'DIATRIZOATE', 'Urogranoic acid', '3,5-Diacetamido-2,4,6-triiodobenzoic acid', 'Urografin acid', 'Amidotrizoate', 'Urotrast', 'Odiston', 'Triombrin', 'Methalamic acid', 'Diat', 'Acidum amidotrizoicum', 'Diatriazoate', 'Diatrizoesaure', '3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid', 'Acide amidotrizoique', 'Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-', '2,4,6-Triiodo-3,5-diacetamidobenzoic acid', 'Acidum diacetylaminotrijodbenzoicum', 'S 17', '5UVC90J1LK', 'Diatrizoate sodium salt', 'amidotrizoic acid (anhydrous)', 'Gastrografin', 'G 2-75', 'Vascoray', 'NSC 262168', 'NSC-262168', 'DTXSID0044521', 'CHEBI:53691', 'Renografin 76', 'Hypaque 50', 'Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-', 'diatrizoic acid (anhydrous)', 'Amidotrizoic acid, anhydrous', 'Amidotrizoic acid;Diatrizoate', 'Acidum amidotrizoicum, anhydrous', 'DTXCID8024521', 'NSC262168', '3,5-bis-acetamido-2,4,6-triiodobenzoic acid', 'UNII-408463F217', '3,5-Bis(acetamido)-2,4,6-triiodobenzoic Acid', 'DIATRIZOIC ACID (II)', 'DIATRIZOIC ACID [II]', 'DIAT [German]', 'Triombrin [Russian]', 'Amidotrzoique (acide)', 'DIATRIZOIC ACID (USP-RS)', 'DIATRIZOIC ACID [USP-RS]', 'AMIDOTRIZOIC ACID (MART.)', 'AMIDOTRIZOIC ACID [MART.]', 'Urografic acid, sodium salt', 'Urothrast', 'Diatrizoesaure [German]', 'DIATRIZOIC ACID (USP MONOGRAPH)', 'DIATRIZOIC ACID [USP MONOGRAPH]', 'Ml 216', 'Win 8308-3', 'NSC61815', 'MFCD00069960', 'HSDB 4042', 'Sodium (diacetyldiamine)triiodobenzoate', 'NCGC00021123-02', 'EINECS 204-223-6', 'UNII-5UVC90J1LK', 'BRN 2225144', 'Diatrizoesaeure', 'diatrizoic-acid', 'Diatrizoic acid [USAN:USP]', 'Diatrizoic Acid,(S)', 'Diatrizoic acid (USP)', '3,5-diacetamido-2,4,6-triiodo-benzoic acid', 'DIATRIZOATE [VANDF]', 'EC 204-223-6', 'Amidotrizoic acid (JP17)', 'cid_8566', 'SCHEMBL8508', '3,4,6-triiodobenzoic acid', 'DIATRIZOIC ACID [MI]', 'Amidotrizoate (*sodium salt*)', 'DIATRIZOIC ACID [HSDB]', 'DIATRIZOIC ACID [USAN]', '(Diacetyldiamine)triiodobenzoate', 'AMIDOTRIZOIC ACID [JAN]', 'CHEMBL1201220', 'BDBM62875', 'HMS2094A11', 'Pharmakon1600-01505777', 'AMIDOTRIZOIC ACID [WHO-DD]', 'AMIDOTRIZOIC ACID [WHO-IP]', 'HY-B0926', 'Tox21_301929', 'NSC760390', 's4563', 'Amidotrizoic acid, analytical standard', 'AKOS001073646', 'AC-4695', 'CCG-213547', 'DB00271', 'NSC-760390', 'WLN: 1VMR BI DI FI CVQ EMV1', 'NCGC00021123-01', 'NCGC00255848-01', '2,6-Triiodo-3,5-diacetamidobenzoic acid', 'AS-68015', 'CAS-117-96-4', 'SBI-0206932.P001', 'ACIDUM AMIDOTRIZOICUM [WHO-IP LATIN]', 'Benzoic acid,5-diacetamido-2,4,6-triiodo-', 'D1462', 'FT-0624622', 'NS00000227', '3,5-diacetylamino-2,4,6-triiodobenzoic acid', 'AMIDOTRIZOIC ACID, ANHYDROUS [WHO-IP]', 'EN300-00176', '3,5-Di(acetamido)-2,4,6-triiodobenzoic Acid', 'D02240', 'D89865', 'AB00979425-01', 'AB00979425_02', 'A871406', 'Benzoic acid,5-bis(acetylamino)-2,4,6-triiodo-', 'Diatrizoic acid (sold as SODIUM AMIDOTRIZOATE)', 'Q411511', 'J-003688', 'Z56886396', 'ACIDUM AMIDOTRIZOICUM, ANHYDROUS [WHO-IP LATIN]', '3, 5-Diacetamido-2,4,6-triiodobenzoic acid, sodium salt', 'Diatrizoic acid dihydrate, meets USP testing specifications', 'Benzoic acid, 3,5-diacetamido-2,4, 6-triiodo-, sodium salt', '3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid; Diatrizoic acid', 'Diatrizoic acid, United States Pharmacopeia (USP) Reference Standard', 'Amidotrizoic acid dihydrate, European Pharmacopoeia (EP) Reference Standard', 'Amidotrizoic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', '3,5-diacetamido-2,4,6-triiodo-benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', '3,5-Diacetamido-2,4,6-triiodobenzoic acid;  Diatrizoic acid dehydrate;Diatrizoic acid dihydrate', '3,5-diacetamido-2,4,6-tris(iodanyl)benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', 'Sodium diatrizoate', '737-31-5', 'Diatrizoic acid', 'Sodium diatrizoate', '737-31-5']	613.769651	2.29947	positive	mcedrug	pluskal_fda_drugs_5005_C19_id
CJXAEXPPLWQRFR-UHFFFAOYSA-N	CJXAEXPPLWQRFR	Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1	Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1	Clemizole	['Clemizole', '442-52-4', 'Histacur', 'Clemizol', 'Histakool', 'Clemizolum', 'Lergopenin', '1-(4-Chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzo[d]imidazole', 'Depocural', '1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole', '1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole', 'Clemizole (free base)', '1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole', 'NSC 46261', 'NSC-46261', 'AL-20 FREE BASE', 'CHEBI:52140', 'T97CB3796L', 'AL 20 [AS HYDROCHLORIDE]', '1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-', 'Benzimidazole, 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-', '1H-Benzimidazole, 1-((4-chlorophenyl)methyl)-2-(1-pyrrolidinylmethyl)-', 'Clemizolo', '1-(4-chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazole', 'C19H20ClN3', 'Clemizolo [DCIT]', 'Clemizole [INN:BAN]', 'NCGC00015243-02', 'Clemizol [INN-Spanish]', 'Clemizolum [INN-Latin]', 'CAS-1163-36-6', 'UNII-T97CB3796L', 'EINECS 207-133-5', 'CLEMIZOLE [INN]', 'CLEMIZOLE [MI]', 'Prestwick0_000227', 'Prestwick1_000227', 'Prestwick2_000227', 'Prestwick3_000227', 'Lopac-C-5040', 'CLEMIZOLE [WHO-DD]', 'Lopac0_000284', 'Oprea1_226569', 'SCHEMBL29938', 'BSPBio_000273', 'SPBio_002194', 'BPBio1_000301', 'CHEMBL1407943', 'DTXSID0046939', 'BDBM85747', 'GTPL10285', 'BCP07894', 'NSC_2782', 'NSC46261', '1-[(4-Chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-1H-benzimidazole', 'MFCD00051434', 's6410', 'AKOS001631429', 'CCG-106577', 'CS-1481', 'SDCCGSBI-0050272.P003', 'NCGC00015243-01', 'NCGC00015243-03', 'NCGC00015243-04', 'NCGC00015243-05', 'NCGC00015243-06', 'NCGC00015243-07', 'NCGC00015243-11', 'NCGC00015243-20', 'NCGC00015243-21', 'NCGC00024376-03', 'AS-56130', 'CAS_442-52-4', 'HY-30234', 'SBI-0050272.P002', 'NS00005706', '(3-Oxo-2-pentyl-cyclopentyl)-aceticacidmethylester', 'L000853', 'Q5131527', 'SR-01000000057-6', 'SR-01000000057-9', 'BRD-K04704168-003-03-6', 'BRD-K04704168-003-11-9', 'F0902-3266', '1-(4-CHLOROBENZYL)-2-PYRROLIDINOMETHYL-BENZIMIDAZOLE', 'Pyrrolidine, 1-[(1-p-chlorobenzyl-2-benzimidazolyl)methyl]-', '1-(4-Chlorobenzyl)-2-(1-pyrrolidinylmethyl)-1H-benzimidazole #', '1-[(4-Chlorophenyl)methyl]-2-(pyrrolidinylmethyl)-1H-benzimidazole', 'GX0', 'Clemizole (hydrochloride)', '1163-36-6', 'Clemizole', 'Clemizole (hydrochloride)', '1163-36-6']	325.134575	3.795960000000002	positive	mcedrug	pluskal_fda_drugs_5005_C19_id
HVFLCNVBZFFHBT-ZKDACBOMSA-O	HVFLCNVBZFFHBT	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	cefepime	['cefepime', 'CHEBI:59349', 'cefepime(1+)', 'cefepime conjugate acid', 'Prestwick3_001118', 'BSPBio_001256', 'BPBio1_001381', 'CHEMBL388266', 'SCHEMBL12882206', 'DTXSID80872404', 'NCGC00017147-02', 'NCGC00017147-08', 'PD132809', 'AB00514683', '1-{[(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidin-1-ium', '1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium', '7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid', 'Cefepime (Dihydrochloride Monohydrate)', '123171-59-5', 'cefepime', 'Cefepime (Dihydrochloride Monohydrate)', '123171-59-5']	481.132236	-0.3805199999999974	positive	mcedrug	pluskal_fda_drugs_5005_C19_id
HCYFGRCYSCXKNQ-UHFFFAOYSA-N	HCYFGRCYSCXKNQ	Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O	Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O	Acefylline	['Acefylline', '652-37-9', 'Theophylline-7-acetic acid', 'Acephylline', 'Theophyllineacetic acid', 'Carboxymethyltheophylline', 'Theophyllin-7-ylacetic acid', '7-(Carboxymethyl)theophylline', '7-Theophyllineacetic acid', '7-Theophyllinylacetic acid', '1,3-Dimethylxanthine-7-acetic acid', 'MFCD00022832', 'NSC 52996', 'Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-', 'caffeine carboxylic acid', '(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid', '2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid', 'NSC-52996', 'Doxophylline metabolite m2', 'M494UE2YEP', '7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-', '2-(1,3-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-7-Yl)Acetic Acid', 'CHEMBL70246', 'DTXSID6057796', '1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid', '2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid', '7-Theophyllinessigsaeure', '7-Theophyllinylessigsaeure', '2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid', 'EINECS 211-490-2', 'UNII-M494UE2YEP', 'BRN 0279221', 'Acide theophylline-ethanoique-7 [French]', 'Acide theophylline-ethanoique-7', '2-[1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl]acetic Acid', 'acetyloxytheophylline', 'Aminodal (Salt/Mix)', 'Theophylline-acetic acid', 'ACEFYLLINE [MI]', 'Acepifylline (Salt/Mix)', 'theophylline 7-acetic acid', 'EC 211-490-2', '2-(p-Chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate', 'ACEFYLLINE [WHO-DD]', 'Oprea1_398884', '5-26-14-00088 (Beilstein Handbook Reference)', 'MLS001032052', 'SCHEMBL308514', 'LCZC2430', 'DTXCID7031585', 'CHEBI:94615', 'HMS3714E15', 'HMS3885C16', 'Acefylline sodium salt (Salt/Mix)', 'HY-B1505', 'NSC52996', 'Tox21_113765', 'BDBM50113248', 'AKOS000120359', 'CAFFEINE CARBOXYLIC ACID [INCI]', 'CCG-106578', 'CS-7963', 'DB13573', 'Acefylline (Theophylline-7-acetic acid)', 'NCGC00253638-01', 'CAS-652-37-9', 'SMR000718632', 'SY048346', 'TS-00694', 'NS00001826', 'S3988', 'T2941', 'EN300-20362', 'Theophylline-7-acetic acid, >=99.0% (T)', 'D82360', 'A835035', 'AF-684/00246037', 'SR-01000898401', '2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid', 'Q-201818', 'Q4673059', 'SR-01000898401-2', 'F0849-4607', 'Z104477882', 'Acefylline;Theophyllineacetic acid; Theophylline-7-acetic acid', 'Theophilline-7-acetic acid (1,3-Dimethylxantine-7-acetic acid)', '7H-Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-', 'Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-', '(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid #', '(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid', '1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXOPURINE-7-ACETIC A', '2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)aceticacid', 'Acefylline', 'Acefylline', '652-37-9']	238.070205	-0.1103400000000003	both	mcedrug	pluskal_fda_drugs_5005_C19_id
PSIFNNKUMBGKDQ-UHFFFAOYSA-N	PSIFNNKUMBGKDQ	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	losartan	"['losartan', '114798-26-4', 'DUP 89', 'allisartan', 'Angizaar', 'Losartic', 'Hyzaar', 'Cozaar', 'Lozap', 'LOSARTAN POTASSIUM', 'CHEBI:6541', 'DUP-89', 'DTXSID7023227', 'UNII-JMS50MPO89', 'JMS50MPO89', 'Losartan (INN)', 'NSC-758699', 'HGP1405', 'HGP-1405', ""(1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", 'DuP-753', ""(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', ""2-Butyl-4-chloro-1-((2'-(1H-etrazol-5-yl) (1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-methanol"", ""2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole"", 'DTXCID103227', 'HSDB 7043', 'MK-954', 'EC 601-329-8', 'MFCD00865831', 'NSC 758699', ""(1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", ""1H-imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'NCGC00095125-01', 'LOSARTAN [INN]', 'Losartan [INN:BAN]', ""1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'- biphenyl)-4-yl)methyl)-"", ""(1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", ""(1-((2'-(2h-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1h-imidazol-5-yl)methanol"", '2-BUTYL-4-CHLORO-1-(P-(O-1H-TETRAZOL-5-YLPHENYL)BENZYL)IMIDAZOLE-5-METHANOL', '[3H]losartan', 'Losartic (TN)', ""(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', ""1H-IMIDAZOLE-5-METHANOL, 2-BUTYL-4-CHLORO-1-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-"", ""2-BUTYL-4-CHLORO-1-[[2'-(1H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-1H-IMIDAZOLE-5-METHANOL"", '[3H]-losartan', 'CAS-114798-26-4', 'SR-01000763170', 'lorastan', 'losartanum', ""(2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazol-5-yl)methanol"", ""(2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazol-5-yl)methanol"", ""2-Butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-methanol"", ""2-n-butyl-4-chloro-5-hydroxymethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole"", ""Losartan; 2-Butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol; 2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol; 2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-1H-imidazole-5-methanol; DUP 89; Lortaan"", 'Dup89', 'Spectrum_001713', 'LOSARTAN [MI]', 'SCHEMBL60', 'LOSARTAN [VANDF]', 'Spectrum2_001677', 'Spectrum3_000998', 'Spectrum4_001126', 'Spectrum5_001466', 'Epitope ID:140137', 'LOSARTAN [WHO-DD]', 'Oprea1_644635', 'US9624243, Losartin', 'BSPBio_002695', 'GTPL590', 'KBioGR_001611', 'KBioSS_002193', 'BIDD:GT0286', 'SPECTRUM1504268', 'SPBio_001893', 'GTPL3941', 'BDBM82258', 'KBio2_002193', 'KBio2_004761', 'KBio2_007329', 'KBio3_001915', 'C09CA01', 'PSIFNNKUMBGKDQ-UHFFFAOYSA-N', 'BCPP000183', 'BDBM318822', 'EX 89', 'HMS1922J13', 'HMS2093E22', 'HMS3715L11', 'Pharmakon1600-01504268', 'BCP27731', 'NSC_3961', 'Tox21_111435', 'CCG-39095', 'NSC758699', 's5067', '2-butyl-4-chloro-1-[p-(o-1H-tetrazol-5ylphenyl)benzyl]imidazole-5-methanol', 'AKOS015917390', 'AKOS015994740', 'Tox21_111435_1', 'AB07507', 'BCP9000861', 'DB00678', 'KS-5004', ""2-n-butyl-4-chloro-5-hydroxymethyl-1-[[2'-(1H-tetrazol-5-yl)-biphenyl-4-yl]methyl]imidazole"", 'NCGC00095125-02', 'NCGC00095125-03', 'NCGC00095125-05', 'NCGC00095125-08', 'NCGC00095125-15', ""2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl-1H-imidazole-5-methanol"", 'BL164640', 'HY-17512', 'SBI-0206766.P001', 'CAS_114798-26-4', 'FT-0631074', 'L0378', 'NS00008822', 'C07072', 'D08146', 'EN300-311953', 'AB01563296_01', 'A803239', 'L000351', 'Q410074', 'Q-201321', 'SR-01000763170-3', 'SR-01000763170-4', 'BRD-K76205745-001-02-5', 'BRD-K76205745-001-04-1', 'F2173-0506', 'Z2417557127', ""2-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)-biphenyl-4-yl)methyl]imidazole"", ""2-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole"", ""(2-butyl-4-chloro-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanol', ""{2-Butyl-5-chloro-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazol-4-yl}-methanol"", ""1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- (9CI)"", ""2-butyl-4-chloro-1-[[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-methanol"", ""2-butyl-4-chloro-1-[2'-(2H-tetrazol-5-yl)-1,1'-biphenyl-4-ylmethyl]-1H- imidazole-5-methanol"", ""2-butyl-4-chloro-5-(hydroxymethyl)-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]imidazole"", 'losartan', 'Losartan', '114798-26-4']"	422.162187	3.342630000000001	both	mcedrug	pluskal_fda_drugs_5005_C20_id
BPRHUIZQVSMCRT-VEUZHWNKSA-N	BPRHUIZQVSMCRT	CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O	CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	Rosuvastatin	['Rosuvastatin', '287714-41-4', 'Creston', 'X-Plended', 'Rosuvastatin calcium', 'ZD4522', 'Rosuvastatin [INN]', 'ZD-4522', 'UNII-413KH5ZJ73', 'Rosuvastatin (INN)', 'CHEBI:38545', 'HSDB 7317', '413KH5ZJ73', 'CHEMBL1496', 'DTXSID8048492', 'ZD 4522', '(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid', '(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid', '(3R,5S,E)-7-(4-(4-Fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-, (3R,5S,6E)', '(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid', '6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, (3R,5S,6E)-', '(3R,5S,6E)-7-(4-(4-FLUOROPHENYL)-6-ISOPROPYL-2-(METHYL(METHYLSULFONYL)AMINO)PYRIMIDIN-5-YL)-3,5-DIHYDROXYHEPT-6-ENOIC ACID', '(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid', '(E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl](3R,5S)-3,5-dihydroxyhept-6-enoic acid', '6-HEPTENOIC ACID, 7-(4-(4-FLUOROPHENYL)-6-(1-METHYLETHYL)-2-(METHYL(METHYLSULFONYL)AMINO)-5-PYRIMIDINYL)-3,5-DIHYDROXY-, (3R,5S,6E)-', 'Creston (TN)', 'Rosuvastatin [INN:BAN]', 'rosuvastatinum', 'Rosuvastatina', '(3R,5S,6E)-7-(4-(4-fluorophenyl)-2-(methyl(methylsulfonyl)amino)-6-(propan-2-yl)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid', 'Spectrum5_001695', 'ROSUVASTATIN [MI]', 'ROSUVASTATIN [HSDB]', 'SCHEMBL2520', 'ROSUVASTATIN [VANDF]', 'BSPBio_003429', 'ROSUVASTATIN [WHO-DD]', 'SCHEMBL154400', 'SPECTRUM1505213', 'GTPL2954', 'BDBM18372', 'CHEBI:93454', 'C10AA07', 'DTXCID90820057', 'BPRHUIZQVSMCRT-VEUZHWNKSA-N', 'HMS1922N09', 'CCG-40119', 'HY-17504A', 'MFCD18783208', 'AKOS000280777', 'AM84890', 'DB01098', 'NCGC00178070-01', 'AC-30585', 'AS-12247', 'SBI-0206727.P001', 'S5072', 'A24862', 'D08492', 'EN300-370268', 'EN300-20321882', 'Q415159', 'BRD-K82941592-001-01-3', 'BRD-K82941592-238-02-9', '(3R,5S)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid', '(3R,5S)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid', '(3R,5S)-trans-7-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid', '(3R,5S,6E)-7-[4-(4-Fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid', '(E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl](3R,5S)-3,5-dihydroxyhept-6enoic acid', '(E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-(3R,5S)-3,5-dihydroxyhept-6-enoic acid', '1354641-88-5', '7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl-methylsulfonyl-amino)-pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid;Rosuvastatin;Rosuvastatin Acid', 'E-(7-{2-(N-methyl-N-methanesulfonylamino)-4-(4-fluorophenyl)-6-isopropyl-pyrimidin-5-yl}-(3R,5S)-3,5-dihydroxy-hept-6-enoic acid]', 'E-7-[2-(N-methyl-N-methanesulfonylamino)-4-(4-fluorophenyl)-6-isopropyl-pyrimidin-5-yl]-(3R,5S)-3,5-dihydroxyhept-6-enoic acid', 'FBI', 'Rosuvastatin (Calcium)', '147098-20-2', 'Rosuvastatin', 'Rosuvastatin (Calcium)', '147098-20-2']	481.168285	1.5316500000000002	both	mcedrug	pluskal_fda_drugs_5005_C20_id
MCGSCOLBFJQGHM-SCZZXKLOSA-N	MCGSCOLBFJQGHM	Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	abacavir	['abacavir', '136470-78-5', 'Ziagen', 'Abacavir sulfate', '1592U89', 'Abacavir [INN]', '(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', 'Abacavir (INN)', 'CHEBI:421707', 'WR2TIP26VS', '((1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol', 'MFCD00903850', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol', '{(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol', '2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-', 'NSC-742406', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol', '[(1s,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-cyclopent-2-enyl]methanol', 'Avacavir', 'ABC', '136777-48-5', '(1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-2-cyclopentene-1-methanol', '2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S-cis)-', '(+/-)-Abacavir', 'Abacavir [INN:BAN]', 'UNII-WR2TIP26VS', 'DTXSID4046444', 'NSC742406', 'Ziagen (TM)(*Succinate salt*)', '{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol', '2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S,4R)-', 'NCGC00164560-01', 'ABACAVIR [MI]', 'ABACAVIR [VANDF]', 'AVACAVIR [VANDF]', 'ABACAVIR [MART.]', 'ABACAVIR [WHO-DD]', 'Epitope ID:137341', 'ABACAVIR [EMA EPAR]', 'CHEMBL1380', 'SCHEMBL38632', 'MLS006010117', 'GTPL11152', 'MCGSCOLBFJQGHM-SCZZXKLOSA-N', 'SRCA-00004', 'BCP07728', 'Abacavir (1.0 mg/mL in Methanol)', 'BDBM50366816', 's5215', 'AKOS024464970', 'AC-1299', 'CCG-267342', 'CS-1354', 'DB01048', 'DT-0030', 'NSC 742406', '(+/-)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', '(-)-CIS-4-(2-AMINO-6-(CYCLOPROPYLAMINO)-9H-PURIN-9-YL)-2-CYCLOPENTENE-1-METHANOL', 'NCGC00164560-02', 'NCGC00164560-05', 'NCGC00164560-17', 'BA166801', 'HY-17423', 'SMR004701251', 'NS00007385', 'C07624', 'D07057', 'EN300-258000', 'AB01566826_01', 'A807079', 'A905952', 'Q304330', 'J-700136', '((1s,4r)-4-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)cyclopent-2-enyl)methanol', '(+/-)-cis-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;Abacavir', 'abacavir', 'Abacavir', '136470-78-5']	286.154209	-0.0973399999999999	positive	mcedrug	pluskal_fda_drugs_5005_C20_id
JFOZKMSJYSPYLN-QHCPKHFHSA-N	JFOZKMSJYSPYLN	CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3CN(C(=O)c4ccc5ccoc5c4)CCc3c2Cl)C(=O)O)c1	CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(C(=O)c4ccc5ccoc5c4)CCc3c2Cl)C(=O)O)c1	Lifitegrast	['Lifitegrast', '1025967-78-5', 'Xiidra', 'SAR 1118', 'SAR-1118', 'SHP606', 'SHP-606', '(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid', 'UNII-038E5L962W', '038E5L962W', 'L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-', 'CHEMBL2048028', 'CHEBI:133023', 'DTXSID60145345', 'SAR1118', 'L-Phenylalanine, N-((2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl)carbonyl)-3-(methylsulfonyl)-', 'compound 1g (PMID: 24900456)', 'compound 1g [PMID: 24900456]', '(2S)-2-(((2-(benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)carbonyl)amino)-3-(3-(methylsulfonyl)phenyl)propanoic acid', 'Lifitegrast [USAN:INN]', 'lifitegrastum', 'N-(2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(methanesulfonyl)-L-phenylalanine', 'N-[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl]-3-(methanesulfonyl)-L-phenylalanine', 'Xiidra (TN)', 'LIFITEGRAST [MI]', 'LIFITEGRAST [INN]', 'Lifitegrast (USAN/INN)', 'LIFITEGRAST [USAN]', 'Lifitegrast; SAR 1118', 'LIFITEGRAST [WHO-DD]', 'C29H24Cl2N2O7S', 'GTPL7533', 'SCHEMBL2632068', 'DTXCID6067836', 'AMY4450', 'LIFITEGRAST [ORANGE BOOK]', 'S01XA25', '(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid', '(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid;(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid', 'EX-A2582', 'BDBM50386331', 'MFCD28502439', 's3714', 'AKOS030628489', 'CCG-270245', 'CS-6264', 'DB11611', '(2S)-2-(((2-(Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6- yl)carbonyl)amino)-3-(3-(methylsulfonyl)phenyl)propanoic acid', 'AC-32534', 'DS-20052', 'HY-19344', 'NS00072996', 'D10374', 'A900838', 'EN300-20605731', 'Q23044263', '(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid', '(2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid', 'N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine', 'Lifitegrast', 'Lifitegrast', '1025967-78-5']	614.068127	3.957320000000003	both	mcedrug	pluskal_fda_drugs_5005_C20_id
ORRZGUBHBVWWOP-UHFFFAOYSA-N	ORRZGUBHBVWWOP	CCC1(C)CC(=O)NC(=O)C1	CCC1(C)CC(=O)NC(=O)C1	bemegride	['bemegride', '64-65-3', '3-Ethyl-3-methylglutarimide', '4-ethyl-4-methylpiperidine-2,6-dione', 'Methetharimide', 'Megibal', 'Megimide', 'Bemegrid', 'Eukraton', 'Mikedimide', 'Zentraleptin', 'Agipnon', 'Megimid', 'Ahypnon', 'Antibarbi', 'Malysol', '2,6-Piperidinedione, 4-ethyl-4-methyl-', '3-Methyl-3-ethylglutarimide', 'beta-Ethyl-beta-methylglutarimide', 'Bemigride', 'Benegrid', 'NP13', '2,6-Dioxo-4-methyl-4-ethylpiperidine', '4-Ethyl-4-methyl-2,6-dioxopiperidine', '4-Ethyl-4-methyl-2,6-piperidinedione', '4-Methyl-4-ethyl-2,6-dioxopiperidine', 'Glutarimide, 3-ethyl-3-methyl-', 'NSC 58187', 'NSC-58187', '3,3-Methylethylilotarimide', '57DQA39DO2', 'DTXSID0045250', 'NP 13', '3-Ethyl-3-methylglutarimide;Bemegrid', '.beta.-Ethyl-.beta.-methylglutarimide', '.beta.-Methyl-.beta.-ethylglutarimide', 'CAS-64-65-3', 'NCGC00016288-01', 'Bemegridum', 'Bemegrida', 'Bemegridum [INN-Latin]', 'Bemegrida [INN-Spanish]', 'beta-Methyl-beta-ethylglutarimide', 'EINECS 200-588-0', 'BRN 0116672', 'UNII-57DQA39DO2', 'AI3-52526', 'Bemegride [USP:INN:BAN:JAN]', 'Megibal (TN)', 'Bemegride (JAN/INN)', 'BEMEGRIDE [INN]', 'BEMEGRIDE [JAN]', 'BEMEGRIDE [MI]', 'Prestwick0_000882', 'Prestwick1_000882', 'Prestwick2_000882', 'Prestwick3_000882', '2, 4-ethyl-4-methyl-', 'BEMEGRIDE [MART.]', 'BEMEGRIDE [WHO-DD]', 'BSPBio_000664', 'SCHEMBL601065', 'SPBio_002883', 'BPBio1_000732', 'WLN: T6VMVTJ E2 E1', 'CHEMBL1214192', 'DTXCID8025250', 'CHEBI:92269', 'ORRZGUBHBVWWOP-UHFFFAOYSA-', 'ORRZGUBHBVWWOP-UHFFFAOYSA-N', 'HMS1570B06', 'HMS2097B06', 'HMS3652P09', 'HMS3714B06', 'HMS3885L09', 'BCP18663', 'HY-B1326', 'NSC58187', 'Tox21_110352', 'MFCD00006673', 's4197', 'AKOS001108082', 'CCG-220882', 'CS-4896', 'DB13740', '2,6-piperidinedione,4-ethyl-4-methyl-', '3-ethyl-5-methyl-piperidine-2,6-dione', '4-ethyl-4-methyl-piperidine-2,6-dione', 'NCGC00016288-02', 'NCGC00016288-06', 'NCGC00179483-01', 'DS-16419', 'AB00376458', 'E0284', 'FT-0631285', 'NS00035727', 'SW197218-3', 'EN300-18941', 'D01957', 'F17053', 'AB00376458_04', 'A834846', 'Q792614', 'SR-01000872683', 'SR-01000872683-1', 'BRD-K14993104-001-03-4', 'Z99599698', 'InChI=1/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)', 'bemegride', 'Bemegride', '64-65-3']	155.094629	0.8392999999999999	missing	mcedrug	pluskal_fda_drugs_5005_C20_id
PHLBKPHSAVXXEF-UHFFFAOYSA-N	PHLBKPHSAVXXEF	O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12	O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12	trazodone	['trazodone', '19794-93-5', 'Trazodon', 'Beneficat', 'Trazalon', 'Trazodil', 'Trazonil', 'Trittico', 'Desirel', 'Sideril', 'Trazodonum', 'Trazodona', 'Trazodonum [INN-Latin]', 'Trazodona [INN-Spanish]', 'Trazodonum [Latin]', 'UNII-YBK48BXK30', 'EINECS 243-317-1', 'YBK48BXK30', 'Trazodone (INN)', 'Trazodone free base', 'BRN 0628010', 'CHEBI:9654', '1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-', '1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-', 'CHEMBL621', 'J10.767K', 'DTXSID5045043', 'Tradozone', 'HSDB 7048', 'EC 243-317-1', 'Trazodonum (Latin)', '19794-93-5 (free)', 's-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(m-chlorophenyl)-1-piperazinyl)propyl)-', 'Trazodona [Spanish]', 'TRAZODONE [INN]', 'Trazodonum (INN-Latin)', 'Trazodona (INN-Spanish)', 'Trazodone [INN:BAN]', '2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one', '1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-,', '2-(3-(4-(M-CHLOROPHENYL)-1-PIPERAZINYL)PROPYL)-S-TRIAZOLO(4,3-A)PYRIDIN-3(2H)-ONE', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one', 'Trittico (TN)', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,5-a]pyridin-3-one', 'NCGC00016035-02', 'CAS-25332-39-2', '2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)(1,2,4)triazolo(4,3-a)pyridin-3(2H)-one', '2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)(1,2,4)triazolo(4,3-a)pyridin-3(2H)-one', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one', 'Spectrum_001424', 'TRAZODONE [MI]', 'Prestwick0_000292', 'Prestwick1_000292', 'Prestwick2_000292', 'Prestwick3_000292', 'Spectrum2_000854', 'Spectrum3_001560', 'Spectrum4_000755', 'Spectrum5_000974', 'Lopac-T-6154', 'TRAZODONE [VANDF]', 'TRAZODONE [WHO-DD]', 'Lopac0_001159', 'Oprea1_185901', 'SCHEMBL28167', 'BSPBio_000224', 'BSPBio_003040', 'GTPL213', 'KBioGR_001110', 'KBioSS_001904', 'DivK1c_000196', 'SPBio_000867', 'SPBio_002443', 'BPBio1_000248', 'DTXCID3025043', 'HY-B0478A', 'KBio1_000196', 'KBio2_001904', 'KBio2_004472', 'KBio2_007040', 'KBio3_002540', 'N06AX05', 'NINDS_000196', 'AMY32533', 'BCP07176', 'BDBM50073444', 's5857', 'AKOS015896423', 'AC-6778', 'CCG-205233', 'DB00656', 'SDCCGSBI-0051126.P004', '2-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one', 'IDI1_000196', 'NCGC00016035-01', 'NCGC00016035-03', 'NCGC00016035-04', 'NCGC00016035-05', 'NCGC00016035-06', 'NCGC00016035-07', 'NCGC00016035-08', 'NCGC00016035-09', 'NCGC00016035-10', 'NCGC00016035-12', 'NCGC00016035-25', 'NCGC00024405-03', '8-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-1,7,8-triazabicyclo[4.3.0]nona-2,4,6-trien-9-one hydrochloride', 'SBI-0051126.P003', 'CS-0009580', 'FT-0658382', 'NS00010404', 'C07156', 'D08626', 'EN300-708789', 'AB00053648-14', 'AB00053648_15', 'AB00053648_16', 'L000771', 'Q411457', 'BRD-K70778732-003-05-1', 'BRD-K70778732-003-15-0', '2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one #', 'Trazodone hydrochloride', '25332-39-2', 'Trazodone Hcl', 'Desyrel', 'Bimaran', 'Molipaxin', 'Pragmazone', 'Thombran', 'Trialodine', 'Devidon', 'Tombran', 'Tritico', 'Azona', 'Trazodone (hydrochloride)', 'Oleptro', 'AF-1161', 'Desyrel Dividose', 'KB-831', 'UNII-6E8ZO8LRNM', '6E8ZO8LRNM', 'EINECS 246-855-5', 'NSC 292811', 'NSC-292811', 'CHEBI:9655', 'DTXSID8044626', '19666-36-5', '2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', '2-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-s-triazolo(4,3-a)pyridin-3(2H)-one monohydrochloride', 'AF-1161 (free base)', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride', 'MLS000069698', 'Trazodone.HCl', '1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-, monohydrochloride', '1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one,2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-,hydrochloride (1:1)', 'DTXCID6024626', 'Trazodone hydrochloride (Desyrel)', 'NSC292811', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride', 'Trazodone hydrochloride [USAN:USP:JAN]', 'SMR000058520', 'Triticum', '25332-39-2 (HCl)', 'Apo-Trazodone', '2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', 's-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(m-chlorophenyl)-1-piperazinyl)propyl)-, monohydrochloride', 'TRAZODONE HYDROCHLORIDE (MART.)', 'TRAZODONE HYDROCHLORIDE [MART.]', 'TRAZODONE HYDROCHLORIDE (USP-RS)', 'TRAZODONE HYDROCHLORIDE [USP-RS]', 'Trazodone hydrochloride (USAN:USP:JAN)', '2-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-1,2,4-triazolo(4,3-a)pyridin-3(2H)-one hydrochloride', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', 'TRAZODONE HYDROCHLORIDE (USP MONOGRAPH)', 'TRAZODONE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000000190', 'AF 1161', '2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)(1,2,4)triazolo(4,3-a)pyridin-3(2H)-one hydrochloride', '2-[3-[4-(m-Chlorophenyl)-1-piperazinyl]propyl]-s-triazolo[4,3-a]pyridin-3(2H)-one monohydrochloride', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', 'Prestwick_478', 'Desyrel (TN)', 'EINECS 243-216-2', 'Trazodone Hydrochoride', 'Opera_ID_850', 'SCHEMBL61754', 'MLS000758230', 'MLS001148260', 'MLS001424009', 'SPECTRUM1503121', 'CHEMBL1200798', 'OHHDIOKRWWOXMT-UHFFFAOYSA-N', 'HMS1568L06', 'HMS1922G09', 'Pharmakon1600-01503121', 'Trazodone hydrochloride (JAN/USP)', 'BCP04922', 'HY-B0478', 'Trazodone.HCl, 1mg/ml in Methanol', 'Tox21_110286', 'Tox21_302685', 'Tox21_501159', 'TRAZODONE HYDROCHLORIDE [MI]', 'CCG-40299', 'MFCD00079603', 'NSC758393', 'TRAZODONE HYDROCHLORIDE [JAN]', 'TRAZODONE HYDROCHLORIDE [HSDB]', 'TRAZODONE HYDROCHLORIDE [USAN]', 'AKOS015897762', 'Tox21_110286_1', 'AC-6779', 'KS-5100', 'LP01159', 'NC00046', 'NSC-758393', 'TRAZODONE HYDROCHLORIDE [VANDF]', 'TRAZODONE HYDROCHLORIDE [WHO-DD]', 'Trazodone hydrochloride impurity standard', 'NCGC00016035-13', 'NCGC00094420-01', 'NCGC00094420-02', 'NCGC00094420-03', 'NCGC00094420-04', 'NCGC00256807-01', 'NCGC00261844-01', '2-(3-(4-(3-Chlorophenyl)piperazin-1-y)propyl)-1,2,4-triazolo(4,3-a)pyridine-3(2H)-one hydrochloride', '2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride', 'EU-0101159', 'NS00083051', 'S2582', 'TRAZODONE HYDROCHLORIDE [ORANGE BOOK]', 'D00820', 'D97808', 'EN300-122364', 'T 6154', 'Trazodone hydrochloride, >=99% (HPLC), powder', 'A813950', 'A817789', 'A924854', 'Trazodone Hydrochloride (1.0 mg/mL in Methanol)', '2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-', 'J-015941', 'SR-01000000190-2', 'SR-01000000190-8', 'WLN: T56 ANVNNJ C3- AT6N DNTJ DR CG &GH', 'Q27108459', '1,2,4-triazolo[4,3-a]pyridin-3(2H)-one hydrochloride', 'Z1541759504', 'Trazodone Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Trazodone hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'S-Triazolo[4, 2-[3-[4-(m-chlorophenyl)-1-piperazinyl]propyl]-, monohydrochloride', 'S-Trizolo[4, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-, hydrochloride', '1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-, hydrochloride (1:1)', '1,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-, monohydrochloride', '2-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-onehydrochloride', '2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride', '2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydron;chloride', 'trazodone', 'Trazodone (hydrochloride)', '25332-39-2']	371.151288	2.6667700000000005	positive	mcedrug	pluskal_fda_drugs_5005_C20_id
WKGXYQFOCVYPAC-UHFFFAOYSA-N	WKGXYQFOCVYPAC	NC(=O)OCC(COC(N)=O)c1ccccc1	NC(=O)OCC(COC(N)=O)c1ccccc1	felbamate	['felbamate', '25451-15-4', 'Felbatol', '2-Phenylpropane-1,3-diyl dicarbamate', '2-Phenyl-1,3-propanediol dicarbamate', 'Felbamyl', 'Taloxa', 'Felbamatum', 'Felbamato', 'W-554', '1,3-Propanediol, 2-phenyl-, dicarbamate', 'Felbamatum [Latin]', 'ADD-03055', 'carbamic acid 2-phenyltrimethylene ester', 'W 554', 'CHEBI:4995', 'Carbamic acid, 2-phenyltrimethylene ester', 'EINECS 247-001-4', 'UNII-X72RBB02N8', 'NSC-759866', 'BRN 3345236', 'X72RBB02N8', 'DTXSID9023041', 'HSDB 7525', '3-(carbamoyloxy)-2-phenylpropyl carbamate', '2-Phenyl-1,3-propanediol 1,3-dicarbamate', 'MLS000028465', 'DTXCID903041', '4-06-00-05993 (Beilstein Handbook Reference)', 'Carbamic acid 3-carbamoyloxy-2-phenyl-propyl ester', 'Felbamatum (Latin)', '(3-carbamoyloxy-1,1,3,3-tetradeuterio-2-phenylpropyl) carbamate', 'MFCD00865296', 'NSC 759866', 'NCGC00015429-08', 'W-554;ADD-03055', 'Felbamato [Spanish]', 'SMR000058448', 'FELBAMATE (MART.)', 'FELBAMATE [MART.]', 'FELBAMATE (USP-RS)', 'FELBAMATE [USP-RS]', 'Felbamate [USAN:INN]', 'FELBAMATE (USP MONOGRAPH)', 'FELBAMATE [USP MONOGRAPH]', '(3-carbamoyloxy-2-phenylpropyl) carbamate', 'Felbatol (TN)', 'CAS-25451-15-4', 'SR-01000000089', 'ADD 03055', '2 Phenyl 1,3 propanediol dicarbamate', 'Felbamate (USPINN)', 'Tocris-0869', 'FELBAMATE [INN]', 'FELBAMATE [MI]', 'FELBAMATE [HSDB]', 'FELBAMATE [USAN]', 'Opera_ID_1738', 'Prestwick0_000919', 'FELBAMATE [VANDF]', 'Lopac-F-0778', 'Biomol-NT_000203', 'F 0778', 'FELBAMATE [WHO-DD]', 'CHEMBL1094', 'Lopac0_000524', 'SCHEMBL34947', 'MLS001077299', 'BIDD:GT0463', 'BPBio1_001258', 'GTPL5473', 'FELBAMATE [ORANGE BOOK]', 'EX-A591', 'N03AX10', 'HMS2093P19', 'HMS2234H06', 'HMS3261J09', 'HMS3266L12', 'HMS3370I06', 'HMS3411P21', 'HMS3657I11', 'HMS3675P21', 'HMS3715D20', 'HMS3884E11', 'Pharmakon1600-01505600', 'BCP27941', 'HY-B0184', 'Tox21_110145', 'Tox21_302368', 'Tox21_500524', '2-Phenyl-1,3-propanedioldicarbamate', 'BDBM50088430', 'NSC759866', 's1330', 'AKOS015895100', 'Tox21_110145_1', 'AC-8197', 'CCG-204614', 'CS-2068', 'DB00949', 'KS-1171', 'LP00524', 'SDCCGSBI-0050507.P003', 'NCGC00015429-01', 'NCGC00015429-02', 'NCGC00015429-03', 'NCGC00015429-04', 'NCGC00015429-05', 'NCGC00015429-06', 'NCGC00015429-07', 'NCGC00015429-09', 'NCGC00015429-10', 'NCGC00015429-11', 'NCGC00015429-14', 'NCGC00015429-24', 'NCGC00023092-02', 'NCGC00023092-04', 'NCGC00023092-05', 'NCGC00023092-06', 'NCGC00255275-01', 'NCGC00261209-01', 'SBI-0050507.P002', 'AE2 - Newer Anti-epileptic drug mixtures 2', 'EU-0100524', 'NS00010360', 'SW197633-2', '(3-aminocarbonyloxy-2-phenyl-propyl) carbamate', 'C07501', 'D00536', 'EN300-119542', 'AB00382985-18', 'AB00382985_19', 'A817858', 'Q421301', 'carbamic acid (3-carbamoyloxy-2-phenylpropyl) ester', 'Q-100326', 'SR-01000000089-2', 'SR-01000000089-4', 'SR-01000000089-7', 'BRD-K99107520-001-01-9', 'BRD-K99107520-001-09-2', 'BRD-K99107520-001-18-3', 'Z1521554005', 'Felbamate, United States Pharmacopeia (USP) Reference Standard', 'felbamate', 'Felbamate', '25451-15-4']	238.095357	0.9060899999999992	missing	mcedrug	pluskal_fda_drugs_5005_C20_id
BWWVAEOLVKTZFQ-NTZNESFSSA-N	BWWVAEOLVKTZFQ	CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O	Mecillinam	['Mecillinam', 'AMDINOCILLIN', '32887-01-7', 'Coactin', 'Penicillin HX', 'Mecillinamum', 'Hexacillin', 'Selexidin', 'Mecilinamo', 'FL 1060', 'Amdinocillin [USAN]', 'Ro 10-9070', 'FL-1060', 'Mecillinam (INN)', 'Mecillinam [INN]', 'SELECIDIN', 'Ro-10-9070', '(2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Amdinocillin (USAN)', 'DTXSID3022584', 'V10579P3QZ', 'DTXCID202584', 'CHEBI:51208', '(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'MECILLINAM (MART.)', 'MECILLINAM [MART.]', 'Mecilinamo [INN-Spanish]', 'Mecillinamum [INN-Latin]', '(2S,5R,6R)-6-(((HEXAHYDRO-1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID.', '(2S,5R,6R)-6-{[(1E)-azepan-1-ylmethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'SMR000466361', 'Coactin (TN)', 'Ro 109070', 'CAS-32887-01-7', 'EINECS 251-277-1', '6-((Hexahydro-1H-azepin-1-yl)methyleneamino)penicillanic acid', 'Amdinocillin [USAN:USP]', 'mecilinam', 'UNII-V10579P3QZ', '(2S,5R,6R)-6-(((Hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '79580-20-4', '6beta-(((azepan-1-yl)methylidene)amino)-2,2-dimethylpenam-3alpha-carboxylic acid', '6beta-{[(azepan-1-yl)methylidene]amino}-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCGC00164583-01', '(2S,5R,6R)-6-((azepan-1-ylmethylidene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'MICILLINAM', 'Amdinocillin (~85%)', 'MECILLINAM [JAN]', 'AMDINOCILLIN [MI]', 'CHEMBL530', 'MECILLINAM [WHO-DD]', 'SCHEMBL34387', 'SCHEMBL34388', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', 'MLS000759478', 'MLS001424041', 'Mecillinam;Coactin;FL 1060', 'CHEMBL258646', 'GTPL12813', 'J01CA11', 'BWWVAEOLVKTZFQ-NTZNESFSSA-N', 'AMDINOCILLIN [ORANGE BOOK]', 'HMS2051E14', 'HY-A0269', 'Tox21_112209', 'MFCD00056869', 's6584', 'AKOS022185296', 'AKOS040744826', 'Tox21_112209_1', 'CCG-100873', 'DB01163', 'FS-4354', 'NC00123', '6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCGC00164583-02', 'NCGC00188988-01', 'AC-32602', 'CS-0017618', 'NS00011614', 'NS00070557', 'C21545', 'D02888', 'Mecillinam, VETRANAL(TM), analytical standard', 'AB01209740-01', 'BRD-K41051431-001-01-6', 'Q13019044', '(2S,5R,6R)-6-(((E)-Azepan-1-ylmethylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-((E)-azepan-1-ylmethyleneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((HEXAHYDRO-1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.)0-', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((HEXAHYDRO-1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-, (2S-(2alpha,5alpha,6beta)0-', 'Mecillinam', 'Mecillinam', '32887-01-7']	325.146013	1.4062	positive	mcedrug	pluskal_fda_drugs_5005_C20_id
GFICWFZTBXUVIG-SCSAIBSYSA-N	GFICWFZTBXUVIG	CC1N=C(N)NC(N(C)C)=N1	C[C@@H]1N=C(N)NC(N(C)C)=N1	Imeglimin	['Imeglimin', '775351-65-0', 'Imeglimin [INN]', 'UNII-UU226QGU97', 'UU226QGU97', 'Emd 387008 hcl', 'EMD-387008', '(4R)-6-N,6-N,4-trimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine', 'Emd 387008 (R-imeglimin) HCl', '(4R)-6-(Dimethylamino)-4-methyl-4,5-dihydro-1,3,5-triazin-2-amine', 'Emd 387008', '(R)-N2,N2,6-Trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine', 'IMEGLIMIN [WHO-DD]', 'SCHEMBL2158106', 'CHEMBL4297514', 'SCHEMBL14868241', 'SCHEMBL22029979', 'DTXSID50228237', 'BCP11085', 'EMD387008', '1,3,5-Triazine-2,4-diamine,1,6-dihydro-N,N,6-trimethyl-,(+)-(9CI)', 'AKOS040745212', 'CS-1751', 'DB12509', 'NCGC00378621-02', 'HY-14771', 'NS00072078', 'A914497', 'Q6003719', '(S)-N2,N2,6-Trimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine', 'Imeglimin hydrochloride', '775351-61-6', 'Imeglimin (hydrochloride)', 'EMD 387008 hydrochloride', 'Imeglimin HCl', 'Imeglimin monohydrochloride', 'MN7P3P5BYB', 'Imeglimin hydrochloride [JAN]', 'Imeglimin hydrochloride [WHO-DD]', 'R-Imeglimin hydrochloride', 'UNII-MN7P3P5BYB', '2650481-44-8', '(4R)-6-N,6-N,4-trimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride', '1,3,5-Triazine-2,4-diamine, 3,6-dihydro-N2,N2,6-trimethyl-, hydrochloride (1:1), (6R)-', 'Imeglimin hydrochloride (JAN)', '(R)-N2,N2,6-trimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride', 'C6H14ClN5', 'SCHEMBL2157885', 'BCP11078', 'HY-14771A', 'MFCD28167741', 'AKOS037643759', 'Imeglimin (EMD 387008) Hydrochloride', 'AS-35168', 'D11807', 'A914496', '(6R)-N2,N2,6-trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride', '(R)-N2,N2,6-trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride', 'Imeglimin', 'Imeglimin (hydrochloride)', '775351-61-6']	155.117095	-0.8320999999999992	positive	mcedrug	pluskal_fda_drugs_5005_C21_id
SGOIRFVFHAKUTI-ZCFIWIBFSA-N	SGOIRFVFHAKUTI	CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	Tenofovir	['Tenofovir', '147127-20-6', 'PMPA', '(R)-9-(2-Phosphonomethoxypropyl)adenine', '(R)-PMPA', 'Truvada', 'tenofovir (anhydrous)', 'PMPA gel', '(R)-(((1-(6-AMINO-9H-PURIN-9-YL)PROPAN-2-YL)OXY)METHYL)PHOSPHONIC ACID', 'Tenofovir gel', 'anhydrous tenofovir', 'Tenofovir anhydrous', 'tenofovir (anh.)', 'TFV gel', 'GS-1275', 'Apropovir', 'PMP-A', 'CHEBI:63625', 'anh. tenofovir', 'UNII-W4HFE001U5', 'GS 1275', 'GS-1278', 'Viread (prodrug for Tenofovir)', 'W4HFE001U5', '(R)-9-(Phosphonomethoxypropyl)adenine', '(R)-(1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methylphosphonic acid', '({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid', 'DTXSID9040132', '[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid', 'EC 604-571-2', '147127-20-6 (Tenofovir)', 'UNII-99YXE507IL', 'Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', 'C9H14N5O4P', '9-[(R)-2-(phosphonomethoxy)propyl]adenine', '(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-, (R)-', 'D,L-Tenofovir', '(R)-9-[2-(Phosphonomethoxy)propyl]adenine', 'TENOFOVIR (MART.)', 'TENOFOVIR (USP-RS)', '[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid', '(R)-[[2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic acid', '[2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHONIC ACID', '{[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl}phosphonic acid', 'Phosphonic acid, (((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-', 'PHOSPHONIC ACID, P-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-', 'CHEBI:63716', 'GNA & Tenofovir', 'HHA & Tenofovir', '9-PMPA (tenofovir)', 'PMPA-(R)', 'tenofovirum', 'Tenofovir [USAN:INN:BAN]', 'Rac tenofovir', '((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', 'Tenofovir- Bio-X', '(R)-9-(2-Phosphonoylmethoxypropyl)adenine', 'Tenofovir (Viread)', '9-((R)-2-PHOSPHONOMETHOXY-PROPYL)ADENINE MONOHYDRATE', '9-(2-Phosphonylmethoxypropyl)adenine', 'GS 1278', 'KS-5021', '(((R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid, monohydrate', '(R)-((2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid monohydrate', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-, monohydrate, (R)-', 'TENOFOVIR [INN]', 'TENOFOVIR [MI]', '9-PMPA', 'CHEMBL483', 'TENOFOVIR [WHO-DD]', 'SCHEMBL39724', 'Tenofovir gel (GS-1278)', 'DTXCID7020132', 'Tenofovir, >=98% (HPLC)', 'GTPL10948', 'J05AF07', 'SGOIRFVFHAKUTI-ZCFIWIBFSA-N', 'BCPP000049', 'HMS3264H05', 'Tenofovir (1.0 mg/mL in Water)', 'AC-760', 'BDBM50450813', 'MFCD00943794', 'AKOS015856701', 'AKOS015894941', 'CCG-267345', 'CS-1609', 'DB14126', 'NCGC00167535-16', '1ST10872', 'BT164455', 'HY-13910', 'AM20090678', 'NS00000521', 'T3006', '(R)-9-(Phosphonomethoxypropyl)adenine Hydrate', '(R)-9-[2-(phosphonomethoxy) propyl] adenine', 'C17407', 'EN300-123033', '(R)-9-(2-Phosphonomethoxypropyl)adenine Hydrate', 'AB01274787-01', 'AB01274787_02', 'AB01274787_03', 'A808613', 'Q155954', 'SR-01000883934', 'Q-201787', 'SR-01000883934-1', 'BRD-K15891719-001-02-8', 'Z1546616194', '[(2R)-3-(6-aminopurin-9-yl)-2-methyl-propyl] dihydrogen phosphate', '[[(1R)-2(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]Phosphonic Acid', '[[(1R)-2(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic Acid;', '(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic Acid, Monohydrate', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- & Galanthus nivalis agglutinin (GNA)', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- & Hippeastrum hybrid agglutinin( HHA)', 'TFO', 'Tenofovir hydrate', '206184-49-8', 'tenofovir monohydrate', 'Tenofovir (hydrate)', '(R)-(((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid hydrate', '9-[(R)-2-(Phosphonomethoxy)propyl]adenine monohydrate', 'tenofovir.H2O', 'Tenofovir [USAN]', '99YXE507IL', '[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;hydrate', 'Tenofovir (USAN)', 'Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)', 'TENOFOVIR [MART.]', 'TENOFOVIR [USP-RS]', 'Viread hydrate', '({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid--water (1/1)', 'Tenofovirhydrate', 'MFCD11519982', 'PHOSPHONIC ACID, P-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-, HYDRATE (1:1)', 'GS 1278 hydrate;PMPA hydrate;TDF hydrate', '[[(R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic acid, monohydrate', 'TENOFOVIR [VANDF]', 'ISOAMYLPHENYLACETATE', 'SCHEMBL3133902', 'CHEMBL3989702', 'GS 1278 hydrate; PMPA hydrate', 'BCP11366', 'HY-13910A', 's4879', 'AKOS015901786', 'CS-1874', 'AC-24577', 'AS-74359', 'D06074', 'A851348', 'J-013466', '9-[(r)-2-(phosphonomethoxy)propyl]adenine mono-hydrate', '[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid hydrate', '({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid hydrate', 'Tenofovir monohydrate- (R)-[[2-(6-Amino-9Hpurin-9-yl)-1-methylethoxy]0methyl]-phosphonic acid monohydrate', 'Tenofovir', 'Tenofovir (hydrate)', '206184-49-8']	287.078341	-0.86023	both	mcedrug	pluskal_fda_drugs_5005_C21_id
QVCMHGGNRFRMAD-XFGHUUIASA-N	QVCMHGGNRFRMAD	CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23	C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	monocrotaline	['monocrotaline', 'Crotaline', '315-22-0', 'Monocrotalin', '(-)-Monocrotaline', 'CHEBI:6980', 'Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate', '(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione', 'MLS002153902', 'DTXSID9020902', 'NCI-C56462', '14,19-Dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione', '73077K8HYV', 'NSC 28693', '(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione', 'NCGC00164256-01', 'A 6080', 'DTXCID50902', '2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-', '2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-', 'CCRIS 416', 'HSDB 3513', 'SR-01000838886', '(2,3,4-gh)pyrrolizine-2,6(3H)-dione, (4,5,8,10,12,13,13a,13b)-octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino-', 'BRN 0048732', 'UNII-73077K8HYV', 'NSC-28693', 'CAS-315-22-0', 'Prestwick_338', '20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13alpha,14alpha)-', 'Spectrum_001224', 'Prestwick0_000603', 'Prestwick1_000603', 'Prestwick2_000603', 'Prestwick3_000603', 'Spectrum2_000906', 'Spectrum3_000947', 'Spectrum4_001057', 'Spectrum5_001233', 'MONOCROTALINE [MI]', '12-beta,13-beta-Dihydroxy-12-alpha,13-alpha,14-alpha-trimethylcrotal-1-enine', '14,19-Dihydro-12,13-dihydroxy(13-alpha,14-alpha)-20-norcrotalanan-11,15-dione', 'MONOCROTALINE [HSDB]', 'MONOCROTALINE [IARC]', 'BSPBio_000506', 'KBioGR_001354', 'KBioSS_001704', '4-27-00-06660 (Beilstein Handbook Reference)', 'DivK1c_000959', 'SCHEMBL164486', 'SPECTRUM1502252', 'SPBio_000752', 'SPBio_002725', 'BPBio1_000558', 'CHEMBL521035', 'MEGxp0_001899', 'ACon0_000305', 'ACon1_000179', 'HMS502P21', 'KBio1_000959', 'KBio2_001704', 'KBio2_004272', 'KBio2_006840', 'KBio3_002014', 'Monocrotaline, analytical standard', 'NINDS_000959', 'HMS1569J08', 'HMS1921P04', 'HMS2096J08', 'HMS2235J12', 'HY-N0750', 'Tox21_112094', 'Tox21_201509', 'Tox21_302874', 'BDBM50480309', 'CCG-39621', 'MFCD00084656', 's3812', 'AKOS015969712', 'AKOS032962048', 'Tox21_112094_1', 'CS-6164', 'FS-5652', 'SDCCGMLS-0066675.P001', '20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)-', 'IDI1_000959', 'NCGC00179538-01', 'NCGC00179538-02', 'NCGC00179538-03', 'NCGC00256518-01', 'NCGC00259060-01', 'NCGC00262539-03', '1ST14173', 'AC-34918', 'SMR001233251', 'JACS 72: 158 (1950)', 'Q-100395', 'SR-01000838886-3', 'SR-01000838886-4', 'BRD-K65508953-001-05-5', 'BRD-K65508953-001-08-9', 'Q27107379', '(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0??,??]hexadec-10-ene-3,7-dione', '(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione', '(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione', '(3R,4R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione', '109525-74-8', '2H-(1,6)DIOXACYCLOUNDECINO(2,3,4-GH)PYRROLIZINE-2,6(3H)-DIONE, 4,5,8,10,12,13,13A,13B-OCTAHYDRO-4,5-DIHYDROXY-3,4,5-TRIMETHYL-, (3R-(3R*,4R*,5R*,13AR*,13BR*))-', 'rel-(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione', 'monocrotaline', 'Monocrotaline', '315-22-0']	325.152537	-0.3925999999999994	positive	mcedrug	pluskal_fda_drugs_5005_C21_id
GWOFUCIGLDBNKM-UHFFFAOYSA-N	GWOFUCIGLDBNKM	O=C(OCC(O)CO)c1ccccc1Nc1c2ccc(Cl)cc2ncc1	O=C(OCC(O)CO)c1ccccc1Nc1c2ccc(Cl)cc2ncc1	glafenine	"['glafenine', '3820-67-5', 'Glafenin', 'Glaphenine', 'Glycerylaminophenaquine', 'Glaphenin', 'Glicafan', 'Glifanan', 'Glifan', 'Glafenina', '2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoate', 'Glafeninum', '2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilate', '2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate', 'R 1707', 'CHEBI:31653', '4-((2-Carboxyphenyl)amino)-7-chloroquinoline alpha-monoglyceride', ""4-(2'-beta,gamma-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline"", 'Dolomate', 'Glifanar', 'Privadol', 'NSC-757808', '46HL4I09AH', 'R-1707', 'Alicidon', '1-GLYCERYL N-[7-CHLORO-4-QUINOLYL]ANTHRANILATE HYDROCHLORIDE', 'Adalgur [French]', 'Adalgur', '1-Glyceryl N-(7-chloro-4-quinolyl)anthranilate', '2,3-Dihydroxypropyl 2-(((7-chloroquinolin-4-yl)amino)benzoate', 'Glafeninum [INN-Latin]', 'Glafenina [INN-Spanish]', 'Glafenine [INN:DCF:JAN]', 'EINECS 223-315-7', 'BRN 0497124', 'UNII-46HL4I09AH', 'Benzoic acid, 2-((7-chloro-4-quinolinyl)amino)-, 2,3-dihydroxypropyl ester', 'Spectrum_001212', 'Glafenine (JAN/INN)', 'GLAFENINE [INN]', 'GLAFENINE [JAN]', 'GLAFENINE [MI]', 'Prestwick0_000293', 'Prestwick1_000293', 'Prestwick2_000293', 'Prestwick3_000293', 'Spectrum2_001383', 'Spectrum3_001422', 'Spectrum4_000830', 'Spectrum5_001564', 'Anthranilic acid, N-(7-chloro-4-quinolyl)-, 2,3-dihydroxypropyl ester', 'Epitope ID:131799', 'GLAFENINE [MART.]', 'GLAFENINE [WHO-DD]', ""4-(2'-(beta,gamma-Dihydroxypropoxycarbonyl)phenylamino)-7-chloroquinoleine [French]"", 'Oprea1_338301', 'SCHEMBL24246', 'BSPBio_000226', 'BSPBio_003124', 'KBioGR_001379', 'KBioSS_001692', 'DivK1c_000295', 'Glafenine, analytical standard', 'SPECTRUM1500996', 'SPBio_001366', 'SPBio_002445', 'BPBio1_000250', 'CHEMBL146095', 'DTXSID1048546', 'BCBcMAP01_000138', 'HMS500O17', 'KBio1_000295', 'KBio2_001692', 'KBio2_004260', 'KBio2_006828', 'KBio3_002344', 'GWOFUCIGLDBNKM-UHFFFAOYSA-N', 'NINDS_000295', 'HMS1921O18', 'Pharmakon1600-01500996', 'HY-B1153', 'BDBM50103508', 'CCG-39001', 'NSC757808', ""4-(2'-(beta,gamma-Dihydroxypropoxycarbonyl)phenylamino)-7-chloroquinoleine"", 'AKOS016012374', 'CS-4757', 'FS-6628', 'NSC 757808', 'SB17236', 'IDI1_000295', 'SMP1_000140', 'NCGC00094881-01', 'NCGC00094881-02', 'NCGC00094881-03', 'NCGC00094881-04', 'SBI-0051624.P002', 'AB00052189', 'FT-0668976', 'NS00008803', 'UNM000003519201', 'D01351', 'D86844', 'AB00052189_08', 'AB00052189_09', 'Q5566483', 'SR-01000473478-4', 'BRD-A38076815-003-03-8', '2,3-Dihydroxypropyl 2-[(7-chloro-4-quinolinyl)amino]benzoate', '2,3-Dihydroxypropyl2-(((7-chloroquinolin-4-yl)amino)benzoate', 'Glafenine hydrochloride', '65513-72-6', 'Glafenin hydrochloride', 'glafenine HCl', 'Glafenine (hydrochloride)', 'MS23T96ZZP', 'DTXSID7045497', '2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride', 'DTXCID5025497', '2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoate hydrochloride', 'SR-01000473478', 'UNII-MS23T96ZZP', 'glafenineHCl', 'Prestwick_628', 'NCGC00016909-01', 'CAS-65513-72-6', 'MLS002154254', 'SCHEMBL970807', 'CHEMBL1572751', 'HY-B1153A', 'HMS1568L08', 'Tox21_110678', 'MFCD00079327', 'AKOS024374941', 'Tox21_110678_1', '(+/-)-GLAFENINE HYDROCHLORIDE', 'CCG-220293', 'CS-6517', 'Benzoic acid, 2-((7-chloro-4-quinolinyl)amino)-, 2,3-dihydroxypropyl ester, monohydrochloride', 'GLAFENINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094881-07', 'BS-17863', 'SMR001233515', 'Glafenine hydrochloride, analytical standard', 'SW196116-4', 'D71001', 'SR-01000473478-1', 'SR-01000473478-3', 'Q27284208', '2,3-dihydroxypropyl 2-(7-chloroquinolin-4-ylamino)benzoate hydrochloride', 'BENZOIC ACID, 2-((7-CHLORO-4-QUINOLINYL)AMINO)-, 2,3-DIHYDROXYPROPYL ESTER, HYDROCHLORIDE (1:1)', 'glafenine', 'Glafenine (hydrochloride)', '65513-72-6']"	372.087685	1.89745	both	mcedrug	pluskal_fda_drugs_5005_C21_id
XXPANQJNYNUNES-UHFFFAOYSA-N	XXPANQJNYNUNES	CN1Cc2c(cccc2N)C(c2ccccc2)C1	CN1Cc2c(cccc2N)C(c2ccccc2)C1	Nomifensine	['Nomifensine', '24526-64-5', '2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine', 'nomifensin', 'Linamiphen', '(+-)-Nomifensin', '(+-)-Nomifensine', 'Nomifensinum', 'Nomifensina', '8-Isoquinolinamine, 1,2,3,4-tetrahydro-2-methyl-4-phenyl-', 'D,L-nomifensine', '8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine', '1LGS5JRP31', 'CHEMBL273575', 'Nomifenison', 'DTXSID0023377', 'Isoquinoline, 1,2,3,4-tetrahydro-8-amino-2-methyl-4-phenyl-', 'CHEBI:116225', 'Nomifensinum [INN-Latin]', 'Nomifensina [INN-Spanish]', '(+/-)-Nomifensine maleat', 'Nomifensine [INN:BAN]', 'Nomiphensine', 'R/S-nomifensine', 'CCRIS 9179', '(+/-)-Nomifensin', '(+/-)-Nomifensine', 'Nomifensine maleate(USAN)', 'UNII-1LGS5JRP31', '8-Amino-1,2,3,4-tetrahydro-2-methyl-4-phenylisochinolin', '8-Amino-1,2,3,4-tetrahydro-2-methyl-4-phenylisoquinoline', 'HSDB 7702', '()-Nomifensine maleat', '1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-8-isoquinolinamine', 'Spectrum_000899', 'NOMIFENSINE [MI]', 'Prestwick0_000108', 'Prestwick1_000108', 'Prestwick2_000108', 'Prestwick3_000108', 'Spectrum2_001548', 'Spectrum3_000963', 'Spectrum4_001079', 'Spectrum5_001004', 'NOMIFENSINE [INN]', 'NOMIFENSINE [HSDB]', 'Lopac0_000875', 'SCHEMBL49380', 'BSPBio_000096', 'BSPBio_002565', 'KBioGR_001438', 'KBioSS_001379', 'NOMIFENSINE [WHO-DD]', 'DivK1c_000789', 'SPBio_001396', 'SPBio_002035', 'BPBio1_000106', 'DTXCID803377', 'GTPL4792', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine(Nomifensine)', 'KBio1_000789', 'KBio2_001379', 'KBio2_003947', 'KBio2_006515', 'KBio3_001785', 'NINDS_000789', 'BCP13731', 'HY-B1110', 'Isoquinoline, 8-amino-1,2,3,4-tetrahydro-2-methyl-4-phenyl-', 'Tox21_301755', 'BDBM50005548', 'MFCD00242716', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-8-isoquinolinamine 2-butenedioate', 'AKOS015919487', 'CCG-204957', 'CS-4708', 'DB04821', 'SDCCGSBI-0050850.P004', 'IDI1_000789', '( inverted exclamation markA)-Nomifensin', 'NCGC00015727-03', 'NCGC00015727-04', 'NCGC00015727-06', 'NCGC00015727-07', 'NCGC00015727-15', 'NCGC00089794-02', 'NCGC00255316-01', 'AC-31222', 'BS-22102', 'SBI-0050850.P003', 'CAS-24526-64-5', 'AB00053664', 'FT-0654152', 'FT-0673030', 'NS00099754', 'AB00053664_13', 'AB00053664_14', 'EN300-7376971', 'A877886', 'L001242', 'Q409948', 'J-015551', 'BRD-A29644307-050-05-5', 'BRD-A29644307-050-10-5', '((c)I)-Nomifensin B(Z)-4-Hydroxy-4-Oxo-But-2-Enoate', '2-Methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-8-amine', '2-methyl-4-phenyl-3, 4-dihydro-1H-isoquinolin-8-amine', 'Z2216900850', '8-amino-4-phenyl-2-methyl-1,2,3,4-tetrahydro-isoquinoline', '(+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '(+/-)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '(-)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-METHYL-4-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-8-YLAMINE', '(Nomifensine) 2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine (Nomifensine)', 'NOMIFENSINE2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-Methyl-4-phenyl-1 pound not2 pound not3 pound not4-tetrahydroisoquinolin-8-amine', '118184-50-2', 'Nomifensine (maleate)', '32795-47-4', 'Nomifensine', 'Nomifensine (maleate)', '32795-47-4']	238.146999	2.30136	positive	mcedrug	pluskal_fda_drugs_5005_C21_id
LIRYPHYGHXZJBZ-UHFFFAOYSA-N	LIRYPHYGHXZJBZ	CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1	CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1	Trametinib	['Trametinib', '871700-17-3', 'GSK1120212', 'Mekinist', 'GSK-1120212', 'JTP 74057', 'JTP-74057', 'GSK 1120212', 'Trametinib (GSK1120212)', 'N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]acetamide', 'TMT212', 'trametinibum', 'UNII-33E86K87QN', 'GSK212', 'CHEBI:75998', 'TMT-212', 'Trametinib [USAN]', '33E86K87QN', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide', 'Trametinib (USAN)', 'MFCD17215075', 'N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide', 'Acetamide, N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-3,4,6,7-tetrahydro-6,8- dimethyl-2,4,7-trioxopyrido(4,3-d)pyrimidin-1(2H)-yl)phenyl)-', 'Trametinib [USAN:INN]', 'JTP74057', 'N-(3-(3-Cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7- tetrahydropyrido(4,3-d)pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-(3-{3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7- tetrahydropyrido(4,3-d)pyrimidin-1(2H)-yl}phenyl)acetamide', 'N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]acetamide', 'QOM', 'TRAMETINIB [MI]', 'TRAMETINIB [INN]', 'TRAMETINIB [VANDF]', 'TRAMETINIB [WHO-DD]', 'SCHEMBL170938', 'GTPL6495', 'GSK1120212 (Trametinib)', 'CHEMBL2103875', 'MEK Inhibitor GSK1120212', 'EX-A022', 'L01XE25', 'LIRYPHYGHXZJBZ-UHFFFAOYSA-N', 'BCPP000218', 'DTXSID901007381', 'HMS3295I05', 'HMS3656J11', 'BCP02307', 'BDBM50531540', 'NSC758246', 'NSC800956', 's2673', 'AKOS015850628', 'AM90271', 'CCG-264976', 'CS-0060', 'DB08911', 'EX-5957', 'NSC-758246', 'NSC-800956', 'SB16553', 'NCGC00263180-01', 'NCGC00263180-07', 'NCGC00263180-14', 'AC-25891', 'AS-19382', 'HY-10999', 'N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodo-anilino)-6,8-dimethyl-2,4,7-trioxo-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide', 'SY067882', 'FT-0688438', 'NS00040692', 'SW218089-2', 'A25168', 'D10175', 'EN300-25299821', 'GSK1120212,JTP-74057, GSK212', 'SR-01000941589', 'J-523325', 'Q7833138', 'SR-01000941589-1', 'BRD-K12343256-001-01-4', 'Acetamide, N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]-', 'N-(3-(3-cyclopropyl-5-(2-fluoro-4-iodophenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide', 'N-[3-[3-Cyclopropyl-5-[(2-Fluoro-4-Iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2h)-yl]phe nyl]acetamide', 'N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxopyrido[3,4-e]pyrimidin-1-yl]phenyl]acetamide', 'N-{3-[3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}ethanimidic acid', 'N-{3-[3-cyclopropyl-5-(2-fluoro-4-iodophenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydro-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl}acetamide', 'Trametinib (DMSO solvate)', '1187431-43-1', 'Trametinib', 'Trametinib (DMSO solvate)', '1187431-43-1']	615.07788	4.824820000000003	both	mcedrug	pluskal_fda_drugs_5005_C21_id
SYWHXTATXSMDSB-GSLJADNHSA-N	SYWHXTATXSMDSB	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	FLUDROCORTISONE ACETATE	['FLUDROCORTISONE ACETATE', '514-36-3', 'Scherofluron', 'Florinef acetate', 'Alflorone acetate', 'Cortineff', 'Fludrocortisone 21-acetate', 'Cortef-F', 'F-Cortef acetate', 'Fluorocortisol acetate', 'Fluorocortisone acetate', 'Fluohydrocortisone acetate', 'UNII-V47IF0PVH4', '9alpha-Fluorohydrocortisone acetate', 'V47IF0PVH4', '9alpha-Fluorohydrocortisone 21-acetate', 'U 4845', 'Cortisol, 9-fluoro-, 21-acetate', '9-alpha-Fluorohydrocortisone acetate', 'EINECS 208-180-4', 'NSC 15186', 'NSC-15186', 'fludrocortisoneacetate', '9-alpha-Fluorohydrocortisone-21-acetate', 'BRN 2067486', 'CHEBI:5102', 'Fludrocortisone acetate [USP:JAN]', '9-Fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate', '514-36-3 (acetate)', '2-((8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'DTXSID2023062', 'Fludrocortisone acetate (Standard)', 'NSC15186', 'Corticosterone, 9-fluoro-17-hydroxy-, 21-acetate', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-,(11b)-', '9-Fluoro-11-beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate', '(11beta)-9-fluoro-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate', '9 alpha-fluorocortisol acetate', 'Fludrocortisone acetate (USP:JAN)', '9-fluoro-11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate', '9alpha-fluoro-11beta,17alpha,21-trihydroxy-pregn-4-en-3,20-dione 21-acetate', 'Pregn-4-ene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-, 21-acetate', 'Pregn-4-ene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-, 21-acetate', 'FLUDROCORTISONE ACETATE (MART.)', 'FLUDROCORTISONE ACETATE [MART.]', 'FLUDROCORTISONE ACETATE (USP-RS)', 'FLUDROCORTISONE ACETATE [USP-RS]', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11beta)-', 'FLUDROCORTISONE ACETATE (EP MONOGRAPH)', 'FLUDROCORTISONE ACETATE [EP MONOGRAPH]', 'FLUDROCORTISONE ACETATE (USP MONOGRAPH)', 'FLUDROCORTISONE ACETATE [USP MONOGRAPH]', '9-Fluorocortisol acetate', 'MLS002638417', 'Fludrocortisone (acetate)', '9-Fluorohydrocortisone acetate', 'Fludrocortisone acetate [JAN]', 'fludrocortisonacetat', 'Fludrocortisoni acetas', 'fludrocortisone-acetate', 'Florinef acetate (TN)', '9a-Fluorcortisol acetate', '9a-fluorocortisol acetate', 'Prestwick0_000281', 'Prestwick1_000281', 'Prestwick2_000281', '9a-Fludrocortisone acetate', 'SCHEMBL4737', 'SPBio_002401', 'DTXCID903062', 'HY-B1203AR', '9.alpha.-Fluorocortisol acetate', 'CHEMBL1201010', 'Fludrocortisone acetate, >=98%', 'HY-B1203A', 'FLUORHYDROCORTISONE ACETATE', 'SYWHXTATXSMDSB-GSLJADNHSA-N', 'HMS1568J04', 'Fludrocortisone acetate (JP17/USP)', 'LMST02030122', 's3659', '9.alpha.-Fluorohydrocortisone acetate', '9alpha-Fluoro-11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione acetate', 'AKOS015963145', 'CCG-268914', 'CS-4833', 'DS-3879', 'FLUDROCORTISONE ACETATE [VANDF]', 'FLUDROCORTISONE ACETATE [WHO-DD]', 'FLUDROCORTISONE ACETATE [WHO-IP]', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11.beta.)-', 'FLUDROCORTISONE 21-ACETATE [MI]', '[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', '9.alpha.-Fluorohydrocortisone 21-acetate', '9.alpha.-Fluorohydrocortisone-21-acetate', 'AC-18903', 'CS-0694918', 'FLUDROCORTISONE ACETATE [ORANGE BOOK]', 'FLUDROCORTISONI ACETAS [WHO-IP LATIN]', 'NS00000578', 'C08186', 'D00986', 'Q-201121', 'Q27106657', 'WLN: L E5 B666 OV MUTJ A1 BF CQ E1 FV1OV1 FQ', 'Pregn-4-ene-3, 9-fluoro-11.beta.,17,21-trihydroxy-, 21-acetate', '9-fluoro-11|A, 17, 21-trihydroxypregn-4-ene-3, 20-dione 21-acetate', 'Fludrocortisone acetate, European Pharmacopoeia (EP) Reference Standard', 'Fludrocortisone acetate, United States Pharmacopeia (USP) Reference Standard', 'Pregn-4-ene-3, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11.beta.)-', '[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', 'FLUDROCORTISONE ACETATE', 'Fludrocortisone acetate', '514-36-3']	422.210467	2.444500000000001	both	mcedrug	pluskal_fda_drugs_5005_C21_id
NBQKINXMPLXUET-UHFFFAOYSA-N	NBQKINXMPLXUET	O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1	O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1	Pranlukast	['Pranlukast', '103177-37-3', 'Azlaire', 'Ono-1078', 'pranlukast hydrate', 'ONO 1078', 'SB 205312', 'CCN 00401', 'RS 411', 'Pranlukast (INN)', 'N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide', 'Onon', 'Ono-RS-411', 'CHEMBL21333', 'N-(4-OXO-2-(1H-TETRAZOL-5-YL)-4H-CHROMEN-8-YL)-4-(4-PHENYLBUTOXY)BENZAMIDE', 'DTXSID3043782', 'CCN-00401', 'RS-411', 'TB8Z891092', 'NCGC00181765-01', 'SB-205312', 'PRANLUKAST [INN]', 'N-(4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-p-(4-phenylbutoxy)benzamide', 'N-(4-oxo-2-(2H-tetrazol-5-yl)-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide', '8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran;8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-P-(4-phenylbutoxy)benzamide;N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-P-(4-phenylbutoxy)benzamide', 'Azlaire (TN)', 'Pranlukast [INN:BAN]', 'SR-05000001474', 'UNII-TB8Z891092', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenylbutoxy)benzamide', '4-Oxo-8-(4-(4-phenylbutoxy)benzoylamino)-2-(tetrazol-5-yl)-4H-1-benzopyran', 'N-[4-oxo-2-(2H-tetrazol-5-yl)-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide', 'PRANLUKAST [MI]', 'PRANLUKAST [MART.]', 'SCHEMBL3693', 'PRANLUKAST [WHO-DD]', 'MLS006010078', 'GTPL3634', 'ONO RS-411', 'DTXCID1023782', 'SCHEMBL18058592', 'CHEBI:94810', 'HMS2089H16', 'HMS3650A14', 'HMS3714E03', 'BCP04577', 'HY-B0290', 'Tox21_112952', 'AC-696', 'BDBM50023198', 'MFCD00864631', 'MFCD24539454', 'AKOS015967342', '103177-37-3 (anhyd.)', 'CCG-220661', 'DB01411', 'SB19080', 'n-[4-oxo-2-(1h-tetrazol-5-yl)-4h-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide', 'AS-15105', 'SMR004701229', 'CAS-103177-37-3', 'FT-0652673', 'NS00068609', 'P2115', 'C71133', 'D08408', 'AB01275471-01', 'L013134', 'Q7238392', 'SR-05000001474-1', 'SR-05000001474-2', 'SR-05000001474-3', 'BRD-K97045029-001-01-9', 'BRD-K97045029-001-04-3', '8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran', '8-[4-(4-phenylbutyloxy)benzoyl]amino-2-(tetrazol-5-yl)-4-oxo-4H-1-benzopyran', 'Benzamide, N-(4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)-', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4(4-phenylbutoxy)benzamide', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide', 'BENZAMIDE, N-(4-OXO-2-(2H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-8-YL)-4-(4-PHENYLBUTOXY)-', 'KNT', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide (ONO-RS-411)', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide(ONO-RS-411)', 'Pranlukast (hemihydrate)', '150821-03-7', 'Pranlukast', 'Pranlukast (hemihydrate)', '150821-03-7']	481.175004	3.766110000000003	both	mcedrug	pluskal_fda_drugs_5005_C21_id
UYNVMODNBIQBMV-UHFFFAOYSA-N	UYNVMODNBIQBMV	CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1	CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1	Ifenprodil	['Ifenprodil', '23210-56-2', 'ifenprodil tartrate', 'IFENPRODIL HEMITARTRATE', 'Dilvax', '4-(2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl)phenol', '4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol', 'RC 61-91', 'Ifenprodil (tartrate)', '23210-58-4', 'NP-120', 'R8OE3P6O5S', '2-(4-Benzylpiperidino)-1-(4-hydroxyphenyl)propanol', '1-Piperidineethanol, alpha-(4-hydroxyphenyl)-beta-methyl-4-(phenylmethyl)-', 'RC-61-91', 'CHEMBL305187', 'DTXSID2045656', 'Ifenprodil (INN)', 'NCGC00024643-03', 'Creocral', 'IFENPRODIL [INN]', 'Ifenprodil tartrate salt', 'DTXCID0025656', 'Ifenprodilum', '(+/-)-Ifenprodil;RC 61-91', 'Ifenprodil [INN:DCF]', 'Ifenprodilum [INN-Latin]', 'CAS-23210-56-2', 'SR-01000075169', 'EINECS 245-491-4', 'UNII-R8OE3P6O5S', '4-Benzyl-alpha-(p-hydroxyphenyl)-beta-methyl-1-piperidineethanol', '(plusmn)-ifenprodil', '2-(4-BENZYLPIPERIDINO)-1-(4-HYDROXYPHENYL)-1-PROPANOL HEMITARTRATE', 'IFENPRODIL [MI]', 'alpha-(4-Hydroxyphenyl)-beta-methyl-4-(phenylmethyl)-1-piperidine ethanol', '4-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-propyl]-phenol', 'IFENPRODIL [WHO-DD]', 'SCHEMBL34010', '()-Ifenprodil;RC 61-91', '(+/-)-[2-(4-benzylpiperidino)-1-(4-hydroxyphenyl)-1-propanol]', 'ChEMBL_104385', 'GTPL5472', 'CHEBI:93829', 'UYNVMODNBIQBMV-UHFFFAOYSA-N', 'HMS2089G05', 'YAA21058', 'Tox21_110915', '1-Piperidineethanol, 4-benzyl-alpha-(p-hydroxyphenyl)-beta-methyl-', 'BDBM50083351', 'PDSP1_000654', 'PDSP2_000646', 'AKOS015895174', 'Tox21_110915_1', 'CCG-204747', 'DB08954', 'SDCCGSBI-0050640.P003', '1-Piperidineethanol, .alpha.-(4-hydroxyphenyl)-.beta.-methyl-4-(phenylmethyl)-', 'MRF-0000097', 'NCGC00024643-02', 'NCGC00024643-04', 'NCGC00024643-05', 'NCGC00024643-06', 'NCGC00024643-07', 'NCGC00024643-10', 'NCGC00024643-12', 'NCGC00024643-20', 'TS-07829', 'SBI-0050640.P002', '4605A', 'FT-0601591', 'NS00008388', 'D08064', 'A816623', 'A918608', 'EN300-18166867', 'L005364', 'J-015034', 'Q5991156', 'SR-01000075169-1', 'SR-01000075169-3', 'BRD-A24191444-045-03-1', 'SR-01000075169-11', '4-[1-hydroxy-2-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol', '4-BENZYL-.ALPHA.-(P-HYDROXYPHENYL)-.BETA.-METHYL-1-PIPERIDINEETHANOL', '136172-79-7', '4-[2-(4-Benzyl-1-piperidyl)-1-hydroxy-propyl]phenol; (2R,3R)-2,3-dihydroxybutanedioic acid', 'Ifenprodil', 'Ifenprodil (tartrate)', '23210-58-4']	325.204179	3.196970000000002	positive	mcedrug	pluskal_fda_drugs_5005_C22_id
ASUTZQLVASHGKV-JDFRZJQESA-N	ASUTZQLVASHGKV	COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1	COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1	galanthamine	['galanthamine', 'Galantamine', '357-70-0', '(-)-Galanthamine', 'Lycoremin', 'Lycoremine', 'Jilkon', 'Galantamina', 'Galanthaminum', 'Galantamin', '(-)-Galantamine', 'Galantaminum', 'Razadyne', 'NSC 100058', 'Galantaminum [INN-Latin]', 'Galantamina [INN-Spanish]', '(+/-)-Galantamine', 'Razadyne ER', 'Bodamine', 'BRN 0093736', 'HSDB 7361', 'UNII-0D3Q044KCA', '0D3Q044KCA', 'CHEBI:42944', '(+/-)-Galanthamine', 'Reminyl (TN)', 'Galantamine, (+/-)-', 'Galanthamine, (+/-)-', 'CHEMBL659', 'NSC-100058', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro(3a,3,2-ef)(2)benzazepin-6-ol', '23173-12-8', 'DTXSID2045606', '4-27-00-02184 (Beilstein Handbook Reference)', '1T835Z585R', 'Galantaminum (INN-Latin)', 'Galantamina (INN-Spanish)', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-', 'GNT', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6,8,10(17),15-tetraen-14-ol', '(4aS,6R,8aS)-3-Methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,6S,8aR)-rel-', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4AS,6R,8AS)', '6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-', 'Galantamine (USAN/INN)', 'Galantamine [USAN:INN:BAN]', 'SR-05000001783', '1qti', 'Galanthamine, 12', 'Spectrum_001271', '1dx6', 'GALANTAMINE [MI]', 'Prestwick0_000588', 'Prestwick1_000588', 'Prestwick2_000588', 'Prestwick3_000588', 'Spectrum3_001738', 'Spectrum4_000839', 'Spectrum5_001673', 'GALANTAMINE [INN]', 'GALANTAMINE [HSDB]', 'GALANTAMINE [USAN]', 'Probes1_000055', 'Probes2_000395', 'GALANTAMINE [VANDF]', 'SCHEMBL2577', 'BSPBio_000436', 'BSPBio_003416', 'GALANTAMINE [WHO-DD]', 'KBioGR_001417', 'KBioSS_001751', 'BIDD:GT0517', 'DivK1c_000590', 'SPBio_002655', 'BPBio1_000480', 'GTPL6693', 'SCHEMBL3293474', 'UNII-1T835Z585R', 'ASUTZQLVASHGKV-JDFRZJQESA-', 'BDBM10404', 'KBio1_000590', 'KBio2_001751', 'KBio2_004319', 'KBio2_006887', 'KBio3_002636', 'N06DA04', 'ASUTZQLVASHGKV-JDFRZJQESA-N', 'NINDS_000590', 'HMS2089H03', 'HMS3885C10', 'Pharmakon1600-01501202', 'MFCD00867189', 'NSC759861', 's3866', 'AKOS015965330', 'AM62710', 'CCG-212961', 'CS-1217', 'DB00674', 'NSC-759861', 'SDCCGMLS-0066737.P001', 'IDI1_000590', 'SMP1_000131', 'NCGC00017256-05', 'NCGC00017256-11', 'NCGC00017256-17', 'NCGC00024731-02', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofurol[3a,3,2,-ef][2]benzazepin-6-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-', 'AC-20240', 'AC-34328', 'AS-56354', 'HY-76299', 'SBI-0051689.P002', 'NS00003061', 'C08526', 'D04292', 'EN300-708805', 'AB00053614-09', 'AB00053614_10', 'Q412690', 'SR-05000001783-4', 'BRD-K49481516-004-03-5', 'BRD-K49481516-004-04-3', 'BRD-K49481516-004-09-2', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol', '(4aS,6R,8aS)-3-methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol', '(4aS,6R,8aS)-3-methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-(1)benzofuro(3a,3,2-ef)(2)benzazepin-6-ol', '1008759-59-8', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4A.ALPHA.,6.BETA.,8AR*)-', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aalpha,6beta,8ar*)-', 'InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1', 'galanthamine', 'Galanthamine', '357-70-0']	287.152144	0.81606	positive	mcedrug	pluskal_fda_drugs_5005_C22_id
XXPANQJNYNUNES-UHFFFAOYSA-N	XXPANQJNYNUNES	CN1Cc2c(cccc2N)C(c2ccccc2)C1	CN1Cc2c(cccc2N)C(c2ccccc2)C1	Nomifensine	['Nomifensine', '24526-64-5', '2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine', 'nomifensin', 'Linamiphen', '(+-)-Nomifensin', '(+-)-Nomifensine', 'Nomifensinum', 'Nomifensina', '8-Isoquinolinamine, 1,2,3,4-tetrahydro-2-methyl-4-phenyl-', 'D,L-nomifensine', '8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine', '1LGS5JRP31', 'CHEMBL273575', 'Nomifenison', 'DTXSID0023377', 'Isoquinoline, 1,2,3,4-tetrahydro-8-amino-2-methyl-4-phenyl-', 'CHEBI:116225', 'Nomifensinum [INN-Latin]', 'Nomifensina [INN-Spanish]', '(+/-)-Nomifensine maleat', 'Nomifensine [INN:BAN]', 'Nomiphensine', 'R/S-nomifensine', 'CCRIS 9179', '(+/-)-Nomifensin', '(+/-)-Nomifensine', 'Nomifensine maleate(USAN)', 'UNII-1LGS5JRP31', '8-Amino-1,2,3,4-tetrahydro-2-methyl-4-phenylisochinolin', '8-Amino-1,2,3,4-tetrahydro-2-methyl-4-phenylisoquinoline', 'HSDB 7702', '()-Nomifensine maleat', '1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-8-isoquinolinamine', 'Spectrum_000899', 'NOMIFENSINE [MI]', 'Prestwick0_000108', 'Prestwick1_000108', 'Prestwick2_000108', 'Prestwick3_000108', 'Spectrum2_001548', 'Spectrum3_000963', 'Spectrum4_001079', 'Spectrum5_001004', 'NOMIFENSINE [INN]', 'NOMIFENSINE [HSDB]', 'Lopac0_000875', 'SCHEMBL49380', 'BSPBio_000096', 'BSPBio_002565', 'KBioGR_001438', 'KBioSS_001379', 'NOMIFENSINE [WHO-DD]', 'DivK1c_000789', 'SPBio_001396', 'SPBio_002035', 'BPBio1_000106', 'DTXCID803377', 'GTPL4792', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine(Nomifensine)', 'KBio1_000789', 'KBio2_001379', 'KBio2_003947', 'KBio2_006515', 'KBio3_001785', 'NINDS_000789', 'BCP13731', 'HY-B1110', 'Isoquinoline, 8-amino-1,2,3,4-tetrahydro-2-methyl-4-phenyl-', 'Tox21_301755', 'BDBM50005548', 'MFCD00242716', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-8-isoquinolinamine 2-butenedioate', 'AKOS015919487', 'CCG-204957', 'CS-4708', 'DB04821', 'SDCCGSBI-0050850.P004', 'IDI1_000789', '( inverted exclamation markA)-Nomifensin', 'NCGC00015727-03', 'NCGC00015727-04', 'NCGC00015727-06', 'NCGC00015727-07', 'NCGC00015727-15', 'NCGC00089794-02', 'NCGC00255316-01', 'AC-31222', 'BS-22102', 'SBI-0050850.P003', 'CAS-24526-64-5', 'AB00053664', 'FT-0654152', 'FT-0673030', 'NS00099754', 'AB00053664_13', 'AB00053664_14', 'EN300-7376971', 'A877886', 'L001242', 'Q409948', 'J-015551', 'BRD-A29644307-050-05-5', 'BRD-A29644307-050-10-5', '((c)I)-Nomifensin B(Z)-4-Hydroxy-4-Oxo-But-2-Enoate', '2-Methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-8-amine', '2-methyl-4-phenyl-3, 4-dihydro-1H-isoquinolin-8-amine', 'Z2216900850', '8-amino-4-phenyl-2-methyl-1,2,3,4-tetrahydro-isoquinoline', '(+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '(+/-)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '(-)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-METHYL-4-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-8-YLAMINE', '(Nomifensine) 2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine (Nomifensine)', 'NOMIFENSINE2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine', '2-Methyl-4-phenyl-1 pound not2 pound not3 pound not4-tetrahydroisoquinolin-8-amine', '118184-50-2', 'Nomifensine', 'Nomifensine', '24526-64-5']	238.146999	2.30136	positive	mcedrug	pluskal_fda_drugs_5005_C22_id
KDLRVYVGXIQJDK-AWPVFWJPSA-N	KDLRVYVGXIQJDK	CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1	clindamycin	['clindamycin', '18323-44-9', 'Chlolincocin', 'Dalacine', 'Clinimycin', 'Sobelin', 'Dalacin C', '7-Chlorolincomycin', '7(S)-Chloro-7-deoxylincomycin', 'Clindamicina', 'Clindamycine', 'Clindamycinum', 'Klimicin', 'ClindaDerm', '7-Chloro-7-deoxylincomycin', 'CLDM', 'Klindan 300', '7-Deoxy-7(S)-chlorolincomycin', 'Antirobe', 'UNII-3U02EL437C', 'U 21251', 'U-21251', 'U-21,251', 'HSDB 3037', '3U02EL437C', 'EINECS 242-209-1', 'Clindamycine [INN-French]', 'Clindamycinum [INN-Latin]', 'Clindamicina [INN-Spanish]', 'DTXSID2022836', '7-CDL', 'L-threo-a-D-galacto-Octopyranoside, methyl7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-', 'Clindamycine [French]', 'Clindamycine (INN-French)', 'Clindamycinum (INN-Latin)', 'Clindamicina (INN-Spanish)', 'CLINDAMYCIN (MART.)', 'CLINDAMYCIN [MART.]', '(2S,4R)-N-((1S,2S)-2-chloro-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, (2S-trans)-', 'Chlorlincocin', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-((((2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-', 'L-threo-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, trans-alpha-', 'methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside', 'NSC305832', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside', '7 Chloro 7 deoxylincomycin', 'Clindamycin [USAN:INN:BAN]', 'SR-05000001477', 'Clindamycin,(S)', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide', 'ClindaMed Oral Drops', 'Clinimycin (rescinded)', 'CLINDAMYCIN [MI]', '58207-19-5', 'CLINDAMYCIN [INN]', 'clindamycini hydrochloridum', 'Clindamycin (USAN/INN)', 'CLINDAMYCIN [HSDB]', 'CLINDAMYCIN [USAN]', 'CLINDAMYCIN [VANDF]', 'SCHEMBL3154', 'CHEMBL1753', 'CLINDA & IL-12', 'CLINDAMYCIN [WHO-DD]', 'BIDD:GT0418', 'Clindamycin & Interleukin 12', 'DTXCID102836', 'CLINDAMYCIN [GREEN BOOK]', 'GTPL10607', 'D10AF01', 'G01AA10', 'J01FF01', 'Clindamycin In 5 Percent Dextrose', 'HMS2089A05', 'HMS2089N16', 'HY-B1455', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, (2S-TRANS)-', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-.alpha.-D-galacto-octopyranoside', 'AKOS037515852', 'AM84752', 'CCG-268941', 'Methyl 7-chloro-6,7,8-trideoxy-6-', 'NCGC00263950-11', 'NCGC00263950-16', 'CS-11147', 'L-threo-.alpha.-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-', 'CS-0013163', 'NS00098633', 'C06914', 'D00277', 'G60910', 'AB01275425-01', 'AB01275425_02', 'A831786', 'EN300-19736038', 'SR-05000001477-1', 'CLINDAMYCIN PHOSPHATE IMPURITY E [EP IMPURITY]', '(2S,4R)-N-[(1S,2S)-2-chloranyl-1-[(2R,3R,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide', '(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide', 'L-threo-?-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-', 'methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl}amino)-1-thio-L-threo-alpha-D-galacto-octopyranoside', 'Clindamycin (hydrochloride)', '21462-39-5', 'clindamycin', 'Clindamycin (hydrochloride)', '21462-39-5']	424.179871	0.3895000000000004	positive	mcedrug	pluskal_fda_drugs_5005_C22_id
LIRYPHYGHXZJBZ-UHFFFAOYSA-N	LIRYPHYGHXZJBZ	CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1	CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1	Trametinib	['Trametinib', '871700-17-3', 'GSK1120212', 'Mekinist', 'GSK-1120212', 'JTP 74057', 'JTP-74057', 'GSK 1120212', 'Trametinib (GSK1120212)', 'N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]acetamide', 'TMT212', 'trametinibum', 'UNII-33E86K87QN', 'GSK212', 'CHEBI:75998', 'TMT-212', 'Trametinib [USAN]', '33E86K87QN', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide', 'Trametinib (USAN)', 'MFCD17215075', 'N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide', 'Acetamide, N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-3,4,6,7-tetrahydro-6,8- dimethyl-2,4,7-trioxopyrido(4,3-d)pyrimidin-1(2H)-yl)phenyl)-', 'Trametinib [USAN:INN]', 'JTP74057', 'N-(3-(3-Cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7- tetrahydropyrido(4,3-d)pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-(3-{3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7- tetrahydropyrido(4,3-d)pyrimidin-1(2H)-yl}phenyl)acetamide', 'N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]acetamide', 'QOM', 'TRAMETINIB [MI]', 'TRAMETINIB [INN]', 'TRAMETINIB [VANDF]', 'TRAMETINIB [WHO-DD]', 'SCHEMBL170938', 'GTPL6495', 'GSK1120212 (Trametinib)', 'CHEMBL2103875', 'MEK Inhibitor GSK1120212', 'EX-A022', 'L01XE25', 'LIRYPHYGHXZJBZ-UHFFFAOYSA-N', 'BCPP000218', 'DTXSID901007381', 'HMS3295I05', 'HMS3656J11', 'BCP02307', 'BDBM50531540', 'NSC758246', 'NSC800956', 's2673', 'AKOS015850628', 'AM90271', 'CCG-264976', 'CS-0060', 'DB08911', 'EX-5957', 'NSC-758246', 'NSC-800956', 'SB16553', 'NCGC00263180-01', 'NCGC00263180-07', 'NCGC00263180-14', 'AC-25891', 'AS-19382', 'HY-10999', 'N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodo-anilino)-6,8-dimethyl-2,4,7-trioxo-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide', 'SY067882', 'FT-0688438', 'NS00040692', 'SW218089-2', 'A25168', 'D10175', 'EN300-25299821', 'GSK1120212,JTP-74057, GSK212', 'SR-01000941589', 'J-523325', 'Q7833138', 'SR-01000941589-1', 'BRD-K12343256-001-01-4', 'Acetamide, N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]-', 'N-(3-(3-cyclopropyl-5-(2-fluoro-4-iodophenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide', 'N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide', 'N-[3-[3-Cyclopropyl-5-[(2-Fluoro-4-Iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2h)-yl]phe nyl]acetamide', 'N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxopyrido[3,4-e]pyrimidin-1-yl]phenyl]acetamide', 'N-{3-[3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}ethanimidic acid', 'N-{3-[3-cyclopropyl-5-(2-fluoro-4-iodophenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydro-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl}acetamide', 'Trametinib', 'Trametinib', '871700-17-3']	615.07788	4.824820000000003	both	mcedrug	pluskal_fda_drugs_5005_C22_id
PXQPEWDEAKTCGB-UHFFFAOYSA-N	PXQPEWDEAKTCGB	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	Orotic acid	['Orotic acid', '65-86-1', '6-Carboxyuracil', 'Oropur', 'Orodin', 'Orotonin', 'Orotyl', 'Vitamin B13', 'Orotonsan', 'Whey factor', 'Oroturic', '2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid', 'Uracil-6-carboxylic acid', 'Animal galactose factor', '6-Uracilcarboxylic acid', 'Molkensaeure', 'Orotsaeure', 'orotate', '2,6-Dihydroxypyrimidine-4-carboxylic acid', 'Uracil-6-carbosaeure', '4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-', '2,6-Dihydroxy-4-pyrimidinecarboxylic acid', 'Orotsaeure [German]', 'Acidum oroticum', 'Acide orotique', 'Acido orotico', 'Acide orotique [French]', 'Acido orotico [Spanish]', 'Acidum oroticum [Latin]', 'NSC 9791', 'Acide orotique [INN-French]', 'Acido orotico [INN-Spanish]', 'Acidum oroticum [INN-Latin]', 'CCRIS 3929', 'Orotic acid (6-Carboxyuracil)', 'HSDB 6377', 'AI3-25478', '2,4-dioxo-1H-pyrimidine-6-carboxylic acid', '1,2,3,6-Tetrahydro-2,6-dioxopyrimidin-4-carbonsaeure', '1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidecarboxylic acid', 'Orotic Acid-15N2', '6-Carboxy-2,4-dihydroxypyrimidine', 'NSC9791', 'NSC-9791', '1,2,3,6-tetrahydro-2,6-dioxo-4-Pyrimidinecarboxylic acid', 'MFCD00006027', '61791-00-2', '2,6-dihydroxy-pyrimidine-4-carboxylic acid', '2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid', 'DTXSID0025814', 'CHEBI:16742', 'Orotic acid, anhydrous', 'Orotic acid (JAN)', '61H4T033E5', 'NCGC00091357-01', '1,2,3,4-Tetrahydro-2,6-dioxopyrimidine-4-carboxylic acid', 'OROTIC ACID [JAN]', '15184-25-5', 'DTXCID005814', 'Oroticacid', 'Orotic acid [INN:JAN]', 'CAS-65-86-1', 'Orotic acid (VAN)', 'NSC627082', 'EINECS 200-619-8', 'Orotsaure', 'orotic-acid', 'Orotic acid [INN:BAN:JAN]', 'UNII-61H4T033E5', 'uracil-6-carboxylate', 'Orotic acid anhydrous', 'Orotic acid (8CI)', '2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid', 'OROTIC-ACID-', 'OROTIC ACID [MI]', 'bmse000283', 'OROTIC ACID [INN]', 'OROTIC ACID [HSDB]', 'OROTIC ACID [INCI]', 'SCHEMBL20865', 'OROTIC ACID [MART.]', 'MLS006011823', 'Orotic acid(6-Carboxyuracil)', 'Orotic acid (VAN) (8CI)', 'OROTIC ACID [WHO-DD]', 'GTPL4690', 'CHEMBL1235017', 'AMY4076', 'HMS3264K19', 'HMS3651I20', 'Pharmakon1600-01504525', 'BCP09063', 'HY-N0157', 'Tox21_111121', 'Tox21_201104', 'NSC758903', 's2336', 'AKOS000119689', 'AKOS004115502', 'Tox21_111121_1', 'CCG-213952', 'DB02262', 'NSC-758903', 'SB55525', 'NCGC00091357-02', 'NCGC00188943-01', 'NCGC00188943-03', 'NCGC00188943-04', 'NCGC00258656-01', 'SMR001550463', 'SY006030', 'TS-00078', '2,6-dihydroxy-pyrimidin-4-carboxylic acid', 'SBI-0207042.P001', '4-Pyrimidinecarboxylic acid, 2,6-dihydroxy-', 'A8909', 'BB 0242405', 'FT-0603612', 'FT-0648914', 'NS00003862', 'O0065', 'Orotic acid, >=98% (titration), anhydrous', 'SW219707-1', 'EN300-16897', 'C00295', 'D00055', 'D70614', 'AB00373897_03', 'AB-323/25048164', 'Q425536', 'SR-01000872754', 'SR-01000872754-1', 'W-104782', 'F2191-0093', '2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidine-4-ca rboxylic acid', '37C71C07-0D69-452C-8C54-7D01BE02C146', '4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo- (9CI)', 'InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11', 'Orotic acid', 'Orotic acid', '65-86-1']	156.017107	0.50647	negative	mcedrug	pluskal_fda_drugs_5005_C22_id
PIDANAQULIKBQS-RNUIGHNZSA-N	PIDANAQULIKBQS	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO	meprednisone	['meprednisone', '1247-42-3', 'Betanisona', 'Betapar', 'Bitanisone', 'Sch 4358', 'Meprednisona', 'Meprednisonum', 'Lepicortin-beta', 'Deltisona B', 'Deltacortene beta', 'Betapar(Meprednisone)', '16beta-Methylprednisone', 'NSC 527579', '16-beta-Metilprednisone', '16-beta-Methylprednisone', 'DTXSID8023260', 'UNII-67U96J8P35', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16beta)-', 'SCH-4358', 'EINECS 214-996-1', '67U96J8P35', 'Meprednisonum [INN-Latin]', 'NSC-527579', 'Meprednisona [INN-Spanish]', 'DTXCID503260', 'Meprednisone [USAN:USP:INN]', '17,21-Dihydroxy-16beta-methylpregna-1,4-diene-3,11,20-trione', 'Meprednisonum (INN-Latin)', 'Meprednisona (INN-Spanish)', 'MEPREDNISONE (MART.)', 'MEPREDNISONE [MART.]', '(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(6H)-dione', 'MEPREDNISONE (USP-RS)', 'MEPREDNISONE [USP-RS]', 'Meprednisone (USAN:USP:INN)', 'MEPREDNISONE (USP IMPURITY)', 'MEPREDNISONE [USP IMPURITY]', '(1R,2S,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione', '16-methylprednisone', 'CAS-1247-42-3', 'NSC527579', 'NCGC00182851-01', 'Betapar (Meprednisone)', 'Meprednisone (USP/INN)', 'MEPREDNISONE [MI]', 'MEPREDNISONE [INN]', 'MEPREDNISONE [USAN]', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16b)-', 'SCHEMBL9512', 'MEPREDNISONE [WHO-DD]', 'CHEMBL1201148', 'H02AB15', 'CHEBI:135573', 'PIDANAQULIKBQS-RNUIGHNZSA-N', 'MEPREDNISONE [ORANGE BOOK]', 'HY-B0243', 'Tox21_113612', 's1689', 'AKOS025149904', 'Tox21_113612_1', 'CCG-268328', 'DB09383', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16.beta.)-', 'NCGC00182851-02', '(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione', 'AS-72185', 'NS00068036', 'D06673', 'EN300-120646', 'AB01274711-01', 'AB01274711_02', 'A805287', 'SR-01000945264', 'J-005162', 'Q6817833', 'SR-01000945264-1', 'Z1530532760', '(16beta)-17,21-dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione', '(8S,9S,10R,13S,14S,16S,17R)-10,13,16-trimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione', '(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione', 'meprednisone', 'Meprednisone', '1247-42-3']	372.193674	2.0118000000000005	both	mcedrug	pluskal_fda_drugs_5005_C22_id
MNHNIVNAFBSLLX-UHFFFAOYSA-N	MNHNIVNAFBSLLX	Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1	Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1	Amenamevir	['Amenamevir', '841301-32-4', 'ASP 2151', 'ASP2151', 'Amenamevir [INN]', 'ASP-2151', '94X46KW4AE', 'N-(2-((4-(1,2,4-oxadiazol-3-yl)phenyl)amino)-2-oxoethyl)-N-(2,6-dimethylphenyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide', 'N-(2,6-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide', 'UNII-94X46KW4AE', 'Amenalief (TN)', 'AMENAMEVIR [MI]', 'Amenamevir (JAN/INN)', 'AMENAMEVIR [JAN]', 'AMENAMEVIR [WHO-DD]', 'SCHEMBL2238614', 'CHEMBL4297592', 'DTXSID101027753', 'BCP29135', 'EX-A1700', 's5552', 'AKOS032954202', 'CCG-269570', 'CS-8093', 'DB11701', 'SB19732', 'NCGC00538163-01', 'AC-35855', 'BS-17608', 'HY-14809', 'NS00072161', 'D10564', 'D84108', 'Q27271708', 'N-(2,6-DIMETHYLPHENYL)-N-(2-((4-(1,2,4-OXADIAZOL-3-YL)PHENYL)AMINO)-2-OXOETHYL)-1,1-DIOXOTHIANE-4-CARBOXAMIDE', 'N-(2,6-Dimethylphenyl)-N-(2-{[4-(1,2,4-oxadiazol-3-yl)phenyl]amino}-2-oxoethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide', 'N-(2,6-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxo-ethyl]-1,1-dioxo-thiane-4-carboxamide', 'Amenamevir', 'Amenamevir', '841301-32-4']	482.162391	1.89928	both	mcedrug	pluskal_fda_drugs_5005_C22_id
NDAUXUAQIAJITI-LBPRGKRZSA-N	NDAUXUAQIAJITI	CC(C)(C)NCC(O)c1cc(CO)c(O)cc1	CC(C)(C)NC[C@H](O)c1cc(CO)c(O)cc1	Levalbuterol	"['Levalbuterol', 'Levosalbutamol', '34391-04-3', '(-)-Salbutamol', '(R)-salbutamol', '(-)-Albuterol', 'R-Salbutamol', 'R-Albuterol', 'Xopenex', '4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol', 'EDN2NBH5SS', 'UNII-EDN2NBH5SS', '(R)-albuterol', 'Albuterol (r)-form', 'CHEBI:8746', 'Levosalbutamol [INN]', 'ASF-1096', '(-)-Albuterol sulfate (1', 'DTXSID80187964', '(-)-alpha(sup 1)-(((1,1-Dimethylethyl)amino)methyl)-4-hydroxy-1,3-benzenedimethanol', ""m-Xylene-alpha,alpha'-diol, alpha(sup 1)-((tert-butylamino)methyl)-4-hydroxy-, (R)-(-)-"", 'Levosalbutamol (INN)', ""(R)-alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol"", '1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, (-)-', 'LEVOSALBUTAMOL (MART.)', 'LEVOSALBUTAMOL [MART.]', '(l)-albuterol', '(R)-4-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', '324000-04-6', 'Salbutamol (hemisulfate)', 'Levolin', 'levosalbutamolum', '4-((1R)-2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', '68H', '(R) - Albuterol', 'CAS-18559-94-9', '(R)-Albuterol;(R)-Salbutamol;Levosalbutamol', 'Levalbuterol Inhalation', 'Tocris-0634', 'Albuterol (hemisulfate);AH-3365 (hemisulfate)', 'Lopac-S-5013', 'Lopac-S-8260', 'SCHEMBL4003', 'CHEMBL1002', 'LEVALBUTEROL [VANDF]', 'BIDD:GT0508', 'GTPL9816', 'LEVOSALBUTAMOL [WHO-DD]', 'DTXCID40110455', 'NDAUXUAQIAJITI-LBPRGKRZSA-N', 'ALBUTEROL (R)-FORM [MI]', 'GLXC-25242', 'BCP28425', 'HY-B1675', 'levalbuterol inhalation 0.31mg/3mL', 'levalbuterol inhalation 0.63mg/3mL', 'levalbuterol inhalation 1.25mg/3mL', 'BDBM50361247', ""(R)-alpha1-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol"", '4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol', 'AKOS005552518', 'AC-1542', 'DB13139', '1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, (alpha1R)-', 'NCGC00015955-01', 'NCGC00015955-02', 'NCGC00015955-03', 'NCGC00016736-01', 'NCGC00024698-01', 'SBI-0206903.P001', 'CS-0013639', 'NS00123698', 'D08124', 'EN300-1699072', 'A822211', 'Q408709', 'J-019582', 'BRD-K34469523-003-01-4', 'F2173-0564', 'Albuterol; AH-3365; (R)-albuterol; R-albuterol; R albuterol', 'alpha-1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol', ""(R)-.ALPHA.(SUP 1)-((TERT-BUTYLAMINO)METHYL)-4-HYDROXY-M-XYLENE-.ALPHA.,.ALPHA.'-DIOL"", 'Levalbuterol hydrochloride', '50293-90-8', 'Levalbuterol HCl', '(R)-Albuterol Hydrochloride', 'Levosalbutamol Hydrochloride', '(R)-Salbutamol hydrochloride', 'Zopenex', '(-)-Salbutamol hydrochloride', 'R-albuterol hydrochloride', 'UNII-WDQ1526QJM', 'Albuterol hydrochloride, r-', 'WDQ1526QJM', 'NSC-759255', 'Salbutamol (hydrochloride)', 'Levalbuterol hydrochloride [USAN:USP]', 'Albuterol (r)-form hydrochloride', 'DTXSID20198296', '(R)-4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol hydrochloride', 'alfa1-[[1,1-Dimethylethylamino]methyl]-4-hydroxy-1-(S),3-benzene dimethanol Hydrochlorid', 'NSC 759255', 'Zopenex [common misspelling of Xopenex]', '50293-90-8(HCl)', ""(R)-alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol hydrochloride"", '4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol hydrochloride', '1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, hydrochloride, (alpha1R)-', '148563-16-0', 'Levalbuterol hydrochloride (USAN:USP)', 'Zopenex (common misspelling of Xopenex)', 'LEVALBUTEROL HYDROCHLORIDE (USP-RS)', 'LEVALBUTEROL HYDROCHLORIDE [USP-RS]', 'LEVOSALBUTAMOL HYDROCHLORIDE (MART.)', 'LEVOSALBUTAMOL HYDROCHLORIDE [MART.]', 'Levalbuterol hydrochloride [USAN]', 'LEVALBUTEROL HYDROCHLORIDE (USP MONOGRAPH)', 'LEVALBUTEROL HYDROCHLORIDE [USP MONOGRAPH]', '(R)-4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol hydrochloride', 'Xopenex (TN)', 'Hydrochloride, Levalbuterol', 'Hydrochloride, Levosalbutamol', 'SCHEMBL40682', 'Levalbuterol Inhalation Solution', 'CHEMBL1201061', 'Levalbuterol hydrochloride (USP)', 'DTXCID50120787', 'OWNWYCOLFIFTLK-YDALLXLXSA-N', 'Pharmakon1600-01505811', 'BCP04477', 'CCG-39986', 'MFCD08067728', 'NSC759255', 'AKOS015961919', 'BS-1006', 'AC-23919', 'Levalbuterol hydrochloride, >=98% (HPLC)', 'LEVOSALBUTAMOL HYDROCHLORIDE [WHO-DD]', 'ALBUTEROL (R)-FORM HYDROCHLORIDE [MI]', 'D02281', 'F82066', 'LEVALBUTEROL HYDROCHLORIDE [ORANGE BOOK]', 'EN300-1724220', 'A928075', 'Q27292577', '4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;hydrochloride', 'alfa1-[[1,1-Dimethylethylamino]methyl]-4-hydroxy-1-(S),3-benzenedimethanolHydrochlorid', 'Levalbuterol hydrochloride, United States Pharmacopeia (USP) Reference Standard', ""(R)-.ALPHA.(SUP 1)-((TERT-BUTYLAMINO)METHYL)-4-HYDROXY-M-XYLENE-.ALPHA.,.ALPHA.'-DIOL HYDROCHLORIDE"", '1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, Hydrochloride,(alpha1R)-', 'Levalbuterol (hydrochloride)', 'Levalbuterol', 'Levalbuterol (hydrochloride)', '50293-90-8']"	239.152144	0.7341699999999998	positive	mcedrug	pluskal_fda_drugs_5005_D3_id
FIDLLEYNNRGVFR-CTNGQTDRSA-N	FIDLLEYNNRGVFR	O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(F)c3F)C2COCCN12	O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12	Baloxavir	['Baloxavir', '1985605-59-1', 'Baloxavir acid', '4G86Y4JT3F', 'S-033447', 'UNII-4G86Y4JT3F', '(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione', 'Baloxavir (USAN)', '(R)-12-((S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione', 'BALOXAVIR [USAN]', '1H-(1,4)Oxazino(3,4-C)pyrido(2,1-F)(1,2,4)triazine-6,8-dione, 12-((11S)-7,8-difluoro-6,11-dihydrodibenzo(b,E)thiepin-11-yl)-3,4,12,12a-tetrahydro-7-hydroxy-, (12aR)-', '(12AR)-12-((11S)-7,8-DIFLUORO-6,11-DIHYDRODIBENZO(B,E)THIEPIN-11-YL)-7-HYDROXY-3,4,12,12A-TETRAHYDRO-1H-(1,4)OXAZINO(3,4-C)PYRIDO(2,1-F)(1,2,4)TRIAZINE-6,8-DIONE', '(12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,E]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione', 'E4Z', 'BALOXAVIR [MI]', 'S-033447Baloxavir acid', 'C24H19F2N3O4S', 'CHEMBL4297215', 'SCHEMBL20101933', 'DTXSID101027860', 'AMY16874', 'EX-A2723', 'AKOS040741288', 'HY-109025A', 'AC-31577', 'AS-76483', 'CS-0039267', 'D11278', 'D97646', 'Q57742876', '(12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-ol', '(3R)-2-[(2S)-12,13-difluoro-9-thiatricyclo[9.4.0.0,pentadeca-1(15),3,5,7,11,13-hexaen-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0,tetradeca-10,13-diene-9,12-dione', 'Baloxavir', 'Baloxavir', '1985605-59-1']	483.106434	3.0881300000000014	both	mcedrug	pluskal_fda_drugs_5005_D3_id
VHYCDWMUTMEGQY-UHFFFAOYSA-N	VHYCDWMUTMEGQY	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1	BISOPROLOL	['BISOPROLOL', '66722-44-9', 'Bisoprololum', 'Bisoprolol fumarate', 'Bisocor', 'Concor', 'Zebeta', 'Bisoprololum [Latin]', 'Bisoprolol hemifumarate', 'EMD 33 512', 'UNII-Y41JS2NL6U', 'Y41JS2NL6U', 'EMD-33512', '(RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol', '1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol', '(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol', 'CHEBI:3127', 'CL-297939', 'DTXSID6022682', 'HSDB 8316', '1-(4-((2-isopropoxyethoxy)methyl)phenoxy)-3-(isopropylamino)propan-2-ol', 'Bisoprololum (Latin)', '[2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl](propan-2-yl)amine', '2-Propanol, 1-(4-((2-(1-methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-', '2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-', 'Bisoprolol fumerate', '(+/-)-Bisoprolol (hemifumarate)', '1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol', '2-PROPANOL, 1-(4-((2-(1-METHYLETHOXY)ETHOXY)METHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-, (+/-)-', 'NCGC00024868-03', 'bisoprololo', 'Cardensiel', 'Bisoprolol [USAN:INN:BAN]', 'CL 297939', 'SR-01000597980', 'BISOPROLOL [MI]', 'BISOPROLOL [INN]', 'BISOPROLOL [JAN]', '104344-23-2', 'Prestwick0_000330', 'Prestwick1_000330', 'Prestwick2_000330', 'Prestwick3_000330', 'BISOPROLOL [USAN]', 'BISOPROLOL [VANDF]', 'CHEMBL645', 'BISOPROLOL [WHO-DD]', 'SCHEMBL20960', 'BSPBio_000339', 'Bisoprolol (JAN/USAN/INN)', 'SPBio_002260', 'Bisoprolol, analytical standard', 'BPBio1_000373', 'DTXCID602682', 'GTPL7129', 'BDBM25751', 'C07AB07', 'BCPP000332', 'BCP02461', 'EX-A5544', 'MFCD00865795', 's5942', 'AKOS005110983', 'BCP9000418', 'DB00612', 'SDCCGSBI-0206894.P002', '1-(propan-2-ylamino)-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol', 'NCGC00024868-02', 'NCGC00024868-04', 'NCGC00024868-05', 'NCGC00024868-06', 'NCGC00024868-08', 'NCGC00024868-21', '1-[(1-methylethyl)amino]-3-({4-[({2-[(1-methylethyl)oxy]ethyl}oxy)methyl]phenyl}oxy)propan-2-ol', 'AC-18540', 'AS-35262', 'SBI-0206894.P001', 'HY-129029', 'AB00514681', 'BB 0262613', 'CS-0103208', 'NS00009929', 'Bisoprolol - from tablet donated by Watson -', 'C06852', 'D02342', 'AB00514681-08', 'AB00514681_09', 'AB00514681_10', 'EN300-18386635', 'L000133', 'Q412515', 'Q-200728', 'SR-01000597980-1', 'BRD-A89175223-051-05-6', '1-(4-[(2-Isopropoxyethoxy)methyl]phenoxy)-3-(isopropylamino)-2-propanol #', '1-[ISOPROPYLAMINO]-3-[ISOPROPOXYETHOXYMETHYLPHENOXY]-2-PROPANOL', '(+/-)-1-((.ALPHA.-(2-ISOPROPOXYETHOXY)-P-TOLYL)OXY)-3-(ISOPROPYLAMINO)-2-PROPANOL', '(+/-)-1-((alpha-(2-ISOPROPOXYETHOXY)-P-TOLYL)OXY)-3-(ISOPROPYLAMINO)-2-PROPANOL', '(.+/-.)-1-[[.alpha.-(2-Isopropoxyethoxy)-p-tolyl]oxy]-3-(isopropylamino)-2-propanol', '1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan- 2-ol', '1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol', '1-{4-{[2-(1-Methylethoxy)ethoxy]methyl}phenoxy}-3-[(1-methylethyl)amino]-2-propanol', '(2RS)-1-(4-((2-(1-Methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)propan-2-ol', '2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (.+/-.)-', 'Bisoprolol (hemifumarate)', 'BISOPROLOL', 'Bisoprolol (hemifumarate)', '104344-23-2']	325.225308	1.84878	positive	mcedrug	pluskal_fda_drugs_5005_D3_id
XPCFTKFZXHTYIP-PMACEKPBSA-N	XPCFTKFZXHTYIP	CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O	CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O	benazepril	['benazepril', '86541-75-5', 'Benazeprilum', 'Benazeprilum [Latin]', 'Lotrel', 'Benazepril Sandoz', 'Forteekor', 'CGS-14824A', 'Cibacen ws', 'CGS-14824-A', 'UNII-UDM7Q7QWP8', 'UDM7Q7QWP8', 'Benazepril (INN)', 'CHEBI:3011', '2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid', 'C09AA07', '1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,R*))-', 'CHEMBL838', 'benazapril', 'benzazepril', '109010-10-8', 'DTXSID5022645', 'HSDB 7081', 'Benazeprilum (Latin)', 'BENAZEPRIL [INN]', 'Benazepril [INN:BAN]', '[(3S)-3-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid', '2-((S)-3-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetic acid', '2-[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid', 'Benazepril Free base', 'BENAZEPRIL (EMA EPAR VETERINARY)', 'BENAZEPRIL [EMA EPAR VETERINARY]', 'CGS14824A', '((3S)-3-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-2-OXO-2,3,4,5-TETRAHYDRO-1H-1-BENZAZEPIN-1-YL)ACETIC ACID', '1H-1-Benzazepine-1-acetic acid, 3-(((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (3S)-', '1H-1-Benzazepine-1-acetic acid, 3-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-, (3S)-', 'Benazepril Sandoz (TN)', 'Forteekor [veterinary] (TN)', 'Benazepril impurity A', 'Forteekor (veterinary)', 'Spectrum_001922', 'BENAZEPRIL [MI]', 'Spectrum2_000482', 'Spectrum3_001674', 'Spectrum4_000286', 'Spectrum5_001546', 'BENAZEPRIL [VANDF]', 'BENAZEPRIL [WHO-DD]', 'SCHEMBL16396', 'BSPBio_003487', 'KBioGR_000812', 'KBioSS_002464', 'MLS006011854', 'BIDD:GT0800', 'SPBio_000343', 'DTXCID602645', 'GTPL6374', 'KBio2_002457', 'KBio2_005025', 'KBio2_007593', 'KBio3_002707', 'BCP12672', 'HY-B0093', 'BDBM50021153', 'MFCD00864466', 's5938', 'AKOS005560204', 'CS-1795', 'DB00542', 'NCGC00165740-01', 'NCGC00165740-02', 'NCGC00165740-03', 'NCGC00165740-04', '[(3S)-3-({(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}amino)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid', 'SMR000857173', 'SBI-0206744.P001', 'NS00010378', 'C06843', 'D07499', 'AB00698518-07', 'AB00698518_08', 'AB00698518_09', 'EN300-6481298', 'A841713', 'Q592802', 'BRD-K49807096-003-02-3', 'Tert butyl-3-(3S)amino-2,3,4,5-tetrahydro-1h(1)benzazepin-2-one-1-acetate', '2-((S)-3-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetic acid', '2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;Benazepril', 'Benazepril (hydrochloride)', '86541-74-4', 'benazepril', 'Benazepril (hydrochloride)', '86541-74-4']	424.199822	2.08307	both	mcedrug	pluskal_fda_drugs_5005_D3_id
OSDLLIBGSJNGJE-UHFFFAOYSA-N	OSDLLIBGSJNGJE	Cc1cc(O)cc(C)c1Cl	Cc1cc(O)cc(C)c1Cl	chloroxylenol	['chloroxylenol', '4-Chloro-3,5-dimethylphenol', '88-04-0', 'PCMX', 'Dettol', '4-Chloro-3,5-xylenol', 'Benzytol', 'p-Chloro-m-xylenol', '2-Chloro-m-xylenol', '4-Chloro-m-xylenol', 'Ottasept', 'Desson', 'Espadol', 'Chloro-xylenol', 'Ottasept Extra', 'Husept Extra', 'parachlorometaxylenol', 'Willenol V', 'p-Chloro-3,5-xylenol', '3,5-Dimethyl-4-chlorophenol', 'Phenol, 4-chloro-3,5-dimethyl-', 'Chloroxylenolum', 'Chlorxylenolum', 'Cloroxilenol', 'Dettol, liquid antiseptic', '2-Chloro-5-hydroxy-m-xylene', 'Nipacide MX', 'Septiderm-Hydrochloride', 'Clorossilenolo', 'Parametaxylenol', 'RBA 777', '2-Chloro-5-hydroxy-1,3-dimethylbenzene', '4-Chloro-1-hydroxy-3,5-dimethylbenzene', 'Vionexus', 'Caswell No. 218', '3,5-Xylenol, 4-chloro-', 'Camel (pesticide)', 'Parachlorometoxylenol', 'NSC 4971', 'HSDB 7427', 'NSC-4971', 'Cloroxilenol [INN-Spanish]', 'EINECS 201-793-8', 'Chloroxylenolum [INN-Latin]', 'EPA Pesticide Chemical Code 086801', 'UNII-0F32U78V2Q', 'BRN 1862539', '4-chloro-3,5-dimethyl-phenol', 'DTXSID0032316', 'CHEBI:34393', 'AI3-08632', '0F32U78V2Q', '4-Chloro-3, 5-xylenol', 'DTXCID8012316', 'NSC4971', '4-Chloro-3,5-dimethylphenol;PCMX', 'Chloroxylenol [USAN:USP:INN:BAN]', 'NCGC00094614-03', 'CHLOROXYLENOL (II)', 'CHLOROXYLENOL [II]', 'Cloroxilenol (INN-Spanish)', 'Chloroxylenolum (INN-Latin)', 'CHLOROXYLENOL (MART.)', 'CHLOROXYLENOL [MART.]', 'CHLOROXYLENOL (USP-RS)', 'CHLOROXYLENOL [USP-RS]', 'Clorossilenolo [DCIT]', 'Chloroxylenol (USAN:USP:INN:BAN)', 'CHLOROXYLENOL (USP MONOGRAPH)', 'CHLOROXYLENOL [USP MONOGRAPH]', 'CAS-88-04-0', 'chlorxylenol', 'choroxylenol', 'dishwashing', 'Chemseptic', 'Chloroxyenol', 'Pearlescent', 'EcolabKeystone', 'Lagarde', 'Ayrtol', 'SyscoReliance', 'AloeGuard', 'Camel', 'Sysco', 'Ultra', 'hobby wash', 'PurKlenz', 'adriana Gold', 'Antiseptic Hand', 'Gold Antiseptic', 'PurSan', 'Smart Defender', 'VioNex', 'Maxim Assure', 'Micro-Aseptic', 'Skin Cleanser', 'Acute-Kare', 'Fresh Start', 'Golden Medicated', 'Klean-Hands', 'Medi-Hands', 'Tattoo Goo', 'Ultra Dish', '5-dimethylphenol', 'TenderLaven Hand', 'VioNex Towelette', 'CarrollCLEAN', 'Chemstation E2', 'Gold and Sudsy', 'Nipacide PX', 'Pro-Care', 'Rushing FAHS', 'Antimicrobial Foam', 'Ban-Aid', 'Hand Antibacterial', 'Hi-Tech', 'Lynx Antibacterial', 'Pink Antibacterial', 'Purgo Ultra PC', 'Servo-Stat P', 'Surgent Antiseptic', 'Zep Applaud AB', 'Clorox Lemon Dish', 'Germ A Stat', 'Kindest Kare Hand', 'Maxim FDF', 'Mosaic Lemon Hand', 'Antibacterial Green', 'PureBac Foam Wash', 'Chloroxylenol(USAN', 'Ecolab Clean Force', 'Kay McD', 'PCMX Hand Soap', 'Tricolan Hand Wash', 'LFG', 'SoftCIDE-ES', 'SunDrops 67', 'Antimicrobial 652', 'Clorox Antibacterial', 'Footbath Concentrate', 'Life Quality Liquid', 'Orange Chloroxylenol', 'PCMX, Hand Soap', 'CaseysDishwashingSoap', 'WhiskCare 362', 'WhiskCare 365', 'WhiskCare 367', 'AMERIWASH', 'Champion Ultra Clean', 'CHEMSTAR', 'CHLOROXYLENON', 'DERMAKLEEN', 'KLEENFOAM', 'Maxim Anti-Bacterial', 'Mosaic Lavender Hand', 'PALM', 'PCMX with Emollient', 'PERIGIENE', 'PMCX', 'SEPTISURGE', 'SOFTCIDE', 'CLEAR S plus L', 'Refresh PureBac Foam', '1012 Antimicrobial', 'Bright Solutions FDF', 'Chloroxylenol 0.3%', 'EcoCare 270', 'EcoCare 275', 'Medicated Lotion Soap', 'Saniwash Antimicrobial', 'KLENLII HAND', 'SOFT SADDLE', 'Ultima DET Antiseptic', 'Antiseptic Lotion Soap', 'Chloroxylenol (PCMX)', 'Disinfectant Hand Wash', 'ANTIMICROBIALSOAP', 'chloroxylenol 0.30%', 'Antimicrobial Hand Wash', 'Antiseptic Hand Cleaner', 'Asepso Sport Antiseptic', 'Spectrum_000138', 'Triton AB-741', '3, 4-chloro-', 'CharmTex Anti Bacterial', 'm-Xylenol, 4-chloro-', 'PLUS BRASEPT THD', 'Alpha BAC Stop E-2', 'FOMA Antimicrobial Foam', 'Heavy Duty Hand Cleaner', 'Para-chloro-meta-xylenol', 'Waxie Antibacterial Hand', 'HILLYARD AMB So ap', 'Antimicrobial Foam So ap', 'Antimicrobial Hand So ap', 'ZEP ROUND ONE AB', 'Antibacterial Hand Refill', 'Antibacterial White Pearl', 'Antiseptic Ltion Cleanser', 'Array Antiseptic Handwash', 'Chloroxylenol Green Apple', 'Derma CIDOL 2000', 'Genuine Joe Antibacterial', 'Great Value Orange Scent', 'HACCP Flat Top E-2', 'Handi-Kleen Antibacterial', 'Luxury Foam Antibacterial', 'Panrosa Antibacterial Bar', 'Publix Green Apple Scent', 'Spectrum2_000136', 'Spectrum3_000344', 'Spectrum4_000281', 'Spectrum5_000713', 'Tork Liquid Antibacterial', 'Clorox Oxi DishOxi Magic', 'Scarlet OilWound Dressing', 'Signature Home AB Orange', 'Soft and Silky Antiseptic', 'Alpet E2 Sanitizing Foam', 'Chloroxylenol (USP/INN)', 'Entiere Antibacterial Skin', 'FM-24 FOAMING', 'Grabpak Antibacterial Hand', 'Premium Foam Antibacterial', 'CHLOROXYLENOL [MI]', 'Puro Azul Awapuhi AntiBac', 'RENOWN Antibacterial Foam', 'Antibacterial Skin Cleanser', 'Bright Solutions antiseptic', 'Choice Liquid Antibacterial', 'Clear Choice Out of Sight', 'Florens Antiseptic Handsoap', 'Foaming Antibacterial Green', 'FOMA Antimicrobial Ltn Sp', 'GOJO Antimicrobial Ltn Sp', 'Inoderm Style Antibacterial', 'PC529 ULTREX', 'PC557 PALPON', 'QSC Antimicrobial Wash CM', 'Simplify Antibacterial Hand', 'Smart Foaming Antibacterial', 'Antibacterial BarBlue Cross', 'CHLOROXYLENOL [INN]', 'EXCELON Antimicrobial Foam', 'Osceola Supply Inc 6176', 'PRIMORY Antimicrobial Foam', 'REGIMEN ANTIMICROBIAL', 'smart way orange scent dish', '4-chloro-3,5dimethylphenol', 'AmeriDerm Antibacterial Wash', 'Dettol First Aid Antiseptic', 'Inoderm Choice Antibacterial', 'Novo ProSeries Antibacterial', 'Puresan Antibacterial Liquid', 'RENOWN Antimicrobial So ap', 'Safeguard Antibacterial Hand', 'ANTIMICROBIAL CLEANSER', 'CHLOROXYLENOL [HSDB]', 'CHLOROXYLENOL [INCI]', 'CHLOROXYLENOL [USAN]', 'EVERSOFT FOAMING HAND', 'PC511 ANTIMICROBIAL', 'Antibacterial Foam Hand Wash', 'Cleanslate Antibacterial Foam', 'Clorox Citrus and Sage Dish', 'High Five Antibacterial Hand', 'Lemon Drop Gentle Antiseptic', 'Puro Antibacterial Wash Foam', 'SCHEMBL34163', 'SIGNATRY Antimicrobial Foam', 'Ultra Dish Washing Detergent', 'BSPBio_002007', 'CHLOROXYLENOL [VANDF]', 'GOJO RICH PINK Ltion Sp', 'KBioGR_000802', 'KBioSS_000598', 'p-Chloro-3,5-dimethylphenol', 'SoftenSure Foam Antimicrobial', 'ALOEGUARD ANTIMICROBIAL', 'Dawn Ultra Antibacterial Hand', 'Kung Fu Panda Hand Sanitizer', 'LUCKYANTIBACTERIAL HAND', 'MLS000028592', 'Recovery Antiseptic Skin Prep', 'Ultra So-Soft Dish Detergent', 'BIDD:ER0218', 'Bright Solutions Antibacterial', 'DermaCen Antimicrobial-P Hand', 'DivK1c_000801', 'IRIS ANTIMICROBIAL HAND', 'PC537 E-2 BRUTE', 'SPECTRUM1500182', 'Asepso Aloe Scented Antiseptic', 'Bortek Antibacterial Hand Wash', 'DishWorksDish Detergent Liquid', 'Great Value Green Apple Scent', 'Irish Spring Antibacterial Bar', 'MICRELL Antibacterial Ltn Sp', 'Scott Antiseptic Skin Cleanser', 'Sierra Soft Antibacterial Wash', 'Soften Sure Foam Antimicrobial', 'SPBio_000212', 'WLN: QR DG C1 E1', 'CHLOROXYLENOL [WHO-DD]', 'Healthcare Antiseptic Towelette', 'McD Foaming Antibacterial Hand', '3, 5-Dimethyl-4-chlorophenol', 'Absorbine Hooflex Thrush Remedy', 'Antibacterial Hand Rose Scented', 'Antibacterial Skin Cleanser 82', 'Asepso Fresh Scented Antiseptic', 'Asepso Lemon Scented Antiseptic', 'CHEMBL398440', 'Dishwashing Liquid Orange Scent', 'GENERATIONS ANTIMICROBIAL', 'Panrosa Antibacterial Hand Rose', 'Hidocomo Antiseptic Disinfectant', 'RoyaLab Germ Away Antibacterial', 'ScottAntibacterial Skin Cleanser', 'Asepso Herbal Scented Antiseptic', 'GOJO Pink Antimicrobial Ltn Sp', 'HUSKY 505 Antiseptic Cleanser', 'Kleenex Antiseptic Skin Cleanser', 'SOMERSET Anti-Bac Hand So ap', 'ANTIMICROBIAL DRUG PRODUCT', 'ASEPSO ANTISEPTIC ORIGINAL', 'HMS502I03', 'KBio1_000801', 'KBio2_000598', 'KBio2_003166', 'KBio2_005734', 'KBio3_001227', 'KLEENEX E2 Foam Skin Cleanser', 'PowerClean Technologies CleanCare', 'PRIME SOURCE E2 Foam So ap', 'QSC TF Ambre Antibacterial Wash', 'D08AE05', 'FoamFresh Antibacterial Hand Wash', 'PCMX, Dishwashing and Hand Soap', 'PMCX, Handwashing and Hand Soap', 'Protex Complete Antibacterial Bar', 'RENOWN Antibacterial Foam So ap', 'Safeguard Antibacterial Hand Wash', 'Simple Hygiene Antibacterial Hand', 'Strike Bac Antibacterial Handsoap', 'SURGICAL SCRUB and HANDWASH', 'Victoria Bay Anti-Bacterial Hand', 'Zep E-2 Hand Sanitizing Cleaner', 'Antibacterial Green hand sanitizer', 'DELICARE ANTIBACTERIAL HAND', 'NINDS_000801', 'Reliable E2 Luxury Foam Handwash', 'Antimicrobial Antiseptic Hand Wash', 'ARRAY Anitbacterial Foam Handwash', 'CleanGenic Antibacterial Foam Hand', 'DC berry scented hand sanitizer01', 'DTXSID901015374', 'health care personnel handwashBerry', 'health care personnel handwashPeach', 'HMS1920K19', 'HMS2091C22', 'HMS2233N06', 'HMS3369I18', 'MB apple scented hand sanitizer01', 'Pharmakon1600-01500182', 'QSC Foam Fresh Antimicrobial Hand', 'T-CHEM ANTI-MICROBIAL HAND', 'Clorox Fraganzia Antibacterial Hand', 'Clothing and Household Disinfectant', 'GOJO E2 Foam Handwash with PCMX', 'Novo ProSeries AntibacterialFoaming', 'Publix Ultra Dish Detergent Orange', 'RENOWN Antibacterial Foam Cleanser', 'Royal Antibacterial Foam Hand Wash', 'Saniwash Antimicrobial Foaming Hand', 'Servo-Stat P Antiseptic Hand Wash', 'Soft Care Antiseptic Skin Cleanser', 'Winning Hands Premium Antibacterial', '4-Chloro-3,5-dimethylphenol purum', 'COMPLIANCE DISHWASHING LIQUID', 'HY-B1414', 'Personal CAREANTIBACTERIAL HAND', 'PowerHouseULTRA DISH Antibacterial', 'Antimicrobial Foam So ap with PCMX', 'GOJO PCMX E-2 Sanitizing Ltn Sp', 'MICRELL Antibacterial Foam Handwash', 'OPI Antiseptic Foaming Hand Cleaner', 'PARACHLOROMETOXYLENOL [VANDF]', 'Tox21_111305', 'Tox21_302047', 'UNISOURCE Peach Antimicrobial Foam', 'WYANDOTTE SANIFECT FOAM-E II', 'AC-265', 'Antibacterial Hand Soap Chloroxylenol', 'CCG-38943', 'Clean Xpress Antiseptic Hand Cleaner', 'First Street Antimicrobial Hand Wash', 'MFCD00002324', 'NSC756683', 's4518', 'SCOTT Antiseptic Foam Skin Cleanser', 'TOUGH GUY Antimicrobial Foam So ap', '4-Chloro-3,5-dimethylphenol, 99%', 'ACQUAINT Antibacterial Foam Handwash', 'BOARDWALK Antibacterial Ltion So ap', 'Echo FRESH HWL Antiseptic Hand wash', 'FOAMING ALOEGUARD ANTIMICROBIAL', 'FoamyIQ Healthcare Personnel Handwash', 'GREAT II LOTIONIZED ANTISEPTIC', 'Green Antibacterial Dish and HandSoap', 'health care personnel handwashLavender', 'Kroger Antibacterial Green Apple Hand', 'OTC ANTIMICROBIAL DRUG PRODUCT', 'Professional Choice Gold Hand Cleaner', 'Scrub-In Surgical Scrub Brush/Sponge', 'SIGNATRY Ultra Antimicrobial Ltn Sp', 'TOUGH GUY Antimicrobial Ltion So ap', 'Victoria Bay Soft Touch Antibacterial', 'AKOS009159132', 'Antibacterial Hand Green Apple Scented', 'Antibacterial Hand Shea Butter Scented', 'BOARDWALK Antibacterial Foam Handwash', 'GOJO RICH PINK Antibacterial Ltn Sp', 'Orange Antibacterial Dish and HandSoap', 'Panrosa Antibacterial Hand Green Apple', 'PRO-LINK Foaming Antimicrobial So ap', 'Simple Hygiene Antibacterial Foam Hand', 'Tox21_111305_1', 'Triple S Gentle Antibacterial Cleanser', 'Absorbine HooflexTherapeutic Conditioner', 'Acute-KareHealthcare Personnel Handwash', 'Antibacterial HandSoap with Moisturizer', 'CS-4912', 'DB11121', 'DON Luxury Foam Antibacterial Handwash', 'health care personnel handwashAloe Vera', 'health care personnel handwashStrawberry', 'Kindest Kare HandAntimicrobial Handwash', 'NSC-756683', 'UNISOURCE Foaming Antimicrobial So ap', 'AFFEX Antimicrobial Foaming Hand So ap', 'AFFEX Foaming Antimicrobial Hand So ap', 'Clorox Antibacterial Hand-Coconut Water', 'COCONUT GINGER ANTIBACTERIAL HAND', 'GRAND TOUCH Antimicrobial Ltion So ap', 'IDI1_000801', 'Meringue Foaming Dye Free Antibacterial', 'PRIME SOURCE Antibacterial Hand So ap', 'PRIME SOURCE Antimicrobial Foam So ap', 'PRIME SOURCE Antimicrobial Hand So ap', 'Primory Clean Skin Antibacterial Ltn Sp', 'Puresan Antibacterial Foaming Hand Wash', 'QSC ASSIST Antimicrobial Hand Cleanser', 'Reliable Gold Antimicrobial Ltion So ap', 'SANITAXE ANTIBACTERIAL AMBER HAND', 'Servo-Stat P Foam Antiseptic Hand Wash', 'Soft Care Antibacterial-Antiseptic Hand', 'Soft Care Defend Antibacterial Handwash', 'Wegmans Ultra Dishwashing Liquid Orange', 'American Raven ANTIBACTERIAL Dish Soap', 'Clorox Antibacterial Hand-Citrus Blossom', 'Clorox HealthCare AloeGuard Antimicrobial', 'DAYCON Antibacterial Foaming Hand So ap', 'health care personnel handwashFresh Melon', 'NCGC00094614-01', 'NCGC00094614-02', 'NCGC00094614-04', 'NCGC00094614-06', 'NCGC00094614-07', 'NCGC00255257-01', 'NICHOLS Luxury Antimicrobial Foam So ap', 'PRIME SOURCE Antibacterial Ltion So ap', 'Radiance Antibacterial Citrus Scent Hand', 'Symmetry Antimicrobial Foaming Hand Wash', 'USEPA/OPP Pesticide Code:  086801', 'Antibacterial Hand Milk and Honey Scented', 'Dawn Ultra Antibacterial HandOrange Scent', 'EVERSOFT FOAMING HANDANTI-BACTERIAL', 'Frozen raspberry scented hand sanitizer01', 'Genlabs Strike Bac Antibacterial Handsoap', 'GOJO Gold and Klean Antimicrobial Ltn Sp', 'Good Care Sterile Scrub Brush with PCMX', 'KELSAN Antimicrobial Ltion Skin Cleanser', 'Kroger ANTIBACTERIAL Orange Scent HAND', 'KSS CLEAN HANDS ANTISEPTIC CLEANER', 'Lite nFoamy Healthcare Personnel Handwash', 'LS-13415', 'Sani Mango Antiseptic Hand and Body Wash', 'SMR000059157', 'TOUGH GUY Antibacterial Foam Hand So ap', 'DISHWASHING DETERGENT JUNIPER FOREST', 'Drummond American Trade Wind Antimicrobial', 'FoamFresh Dye Free Antibacterial Hand Wash', 'Frozen bubble gum scented hand sanitizer01', 'Global Household Antibacterial Hand Orange', 'Handi-Kleen AntibacterialFoaming Hand Wash', 'HI-VALU Antimicrobial Foaming Hand So ap', 'HILLYARD Clean Assist Antibacterial So ap', 'SBI-0051310.P003', 'WAXIECARE Pink Antibacterial Ltion So ap', 'CHECK THIS OUT DISHSOAP ORANGE SCENT', 'CLASSIC TOUCH Foaming Antimicrobial So ap', 'DON Antibacterial Blue Floral Foam Handwash', 'GOJO Antimicrobial Foam Handwash with PCMX', 'High Foaming Antiseptic Hand and Body Wash', 'Hillyard Citrus Fresh Antimicrobial Foaming', 'Individual AntibacterialLotion Skin Cleanser', 'Mckesson Hand Cleanse and Soothe with Aloe', 'NAMICO ANTISEPTIC HAND CLEANER 557', 'OPS RANCH HAND ANTIBACTERIAL FOAMING', 'Rinse-Free Antibacterial Hand Sanitizer Gel', 'BioMiracle staysafe ANTIBACTERIAL HANDSoap', 'BRIGHT SOLUTIONS Antimicrobial Foam So ap', 'DON Sensi-Derm Plus Antibacterial Ltn So ap', 'Essential Everyday Dishwashing Liquid Orange', 'FT-0618059', 'HILLYARD D.G.A. Plus Antimicrobial So ap', 'Lynx LX0864 peachy-foam antiseptic handsoap', 'North Woods Supreme Antiseptic Hand Cleanser', 'NS00010134', 'Soft Care Defend Foam Antibacterial Handwash', 'American Raven Ultra ANTIBACTERIAL DishSoap', 'EN300-39884', 'EXTENDED CARE Foaming Antimicrobial Handwash', 'Franklin cleaning technology antibacterial hand', 'Personal Care Antibacterial HandCoconut Ginger', 'PRO-LINK OPTIMUM Foaming Medicated Handwash', 'Radiance Antibacterial Green Apple Scent Hand', 'Satin Foam High Foaming Antiseptic Hand Wash', 'Wegmans Ultra Dishwashing Liquid Orange Scent', 'BRIGHT SOLUTIONS Foaming Antimicrobial So ap', 'COASTWIDE PROFESSIONAL Antibacterial Hand Sp', 'D03473', 'HEALTH SMART ANTIBACTERIAL HAND ORIGINAL', 'HighMark Professional Pink Antimicrobial Ltn Sp', 'HILLYARD NT Peach Antimicrobial Foam Cleanser', 'Panrosa Antibacterial Hand Green Milk and Honey', 'PRIME SOURCE Antimicrobial Foaming Hand So ap', 'PRO-LINK Free Hands Antibacterial Foam So ap', 'PRO-LINK OPTIMUM Foaming Antimicrobial So ap', 'ProPower Originals Antimicrobial Foaming So ap', 'PROVON Antimicrobial Ltn Sp with 0.3% PCMX', 'Safeguard Antibacterial Hand WashNotes of Aloe', 'Sani Foam Mango Antiseptic Hand and Body Wash', 'AB00051942_07', 'Berkley Jensen Dishwashing and Antibacterial Hand', 'Brookstone Aloe Hypoallergenic Antibacterial Hand', 'Dawn Ultra Antibacterial HandApple Blossom Scent', 'GLOBAL CARE 15OZ GOLD ANTIBACTERIAL HAND', 'Healthy Hands Aloe Antiseptic Hand and Body Wash', 'Highmark Professional Antibacterial Foam Handwash', 'Inhibit II High Foaming Antiseptic Hand Cleaner', 'Medicascrub High Foaming Antiseptic Hand Cleaner', 'Perfecto Tricolan Healthcare Personnel Hand Wash', 'PRO-LINK Prestige Antibacterial Gold Hand So ap', 'PROVON Foaming Antimicrobial Handwash with PCMX', 'PURELL HEALTHY SP PCMX E2 Antimicrobial Foam', 'Safeguard Antibacterial Hand WashNotes of Citrus', 'Suds High Foaming Antiseptic Hand and Body Wash', 'A842444', 'BRIGHTON PROFESSIONAL Antibacterial Hand So ap', 'CLASSIC TOUCH Foaming Antimicrobial Ltion So ap', 'COMPANIONS Luxury Foam Hand So ap, Antimicrobial', 'PURELL Healthy Sp Antibacterial Ltn Sp with PCMX', 'Q426460', 'Safeguard Antibacterial Hand WashFresh Clean Scent', 'Southern Soft Luxury Foam Antibacterial Hand Wash', 'SR-01000778359', 'TOUGH GUY 821 Antimicrobial Liquid Ltion So ap', 'UNISOURCE Septophene Antibacterial Ltion Cleanser', 'Antibacterial Skin Rain Forest Extract From Entiere', 'Brookstone Coconut Hypoallergenic Antibacterial Hand', 'Clorox Antibacterial Hand-Wild Lavender and Vanilla', 'Compliance Dishwashing Liquid and Antibacterial Hand', 'FIKES Foaming Anti-Microbial Food Service Hand Wash', 'Freshands Premium Foamy Antibacterial Handsoap 6876', 'GLOBAL CARE 15OZ ORIGINAL ANTIBACTERIAL HAND', 'GOJO E2 Foam Sanitizing S oap Chloroxylenol Liquid', 'Harmony High Foaming Antiseptic Hand and Body Wash', 'PURELL HEALTHY SP 0.5pct PCMX Antimicrobial Foam', 'SR-01000778359-2', '4-Chloro-3,5-dimethylphenol, purum, >=98.0% (T)', '4-Chloro-3,5-xylenol, 4-Chloro-sym-m-xylenol, PCMX', 'Altra Antimicrobial Foaming Hand Wash with 0.3% PCMX', 'BRD-K17223896-001-02-7', 'BRD-K17223896-001-06-8', 'Clorox Antibacterial Hand-Cherry and Magnolia Blossom', 'GLOBAL CARE 7.5OZ ORIGINAL ANTIBACTERIAL HAND', 'Global Household Antibacterial Green Apple Fresh Scent', 'Hand Guard High Foaming Antiseptic Hand and Body Wash', 'Handtastic Foamy Mango Antiseptic Hand and Body Wash', 'HEALTH SMART ANTIBACTERIAL HAND CUCUMBER MELON', 'HEALTH SMART ANTIBACTERIAL HAND SPRING RAIN H S', 'HILLYARD D.G.A. Plus Foam Antimicrobial Hand So ap', 'HUSKY 510 Anti-Microbial Food Service Hand Cleaner', 'Lynx Foamy PCMX Antiseptic Hand and Body Wash 6876', 'BRIGHTON PROFESSIONAL Antibacterial Foaming Hand So ap', 'BRIGHTON PROFESSIONAL Premium Antibacterial Foam So ap', 'Brookstone Clear Fresh Hypoallergenic Antibacterial Hand', 'Brookstone Lemon Zest Hypoallergenic Antibacterial Hand', 'F0001-2183', 'FresHands Instant Foaming Antiseptic Hand and Body Wash', 'GOJO Ultra Mild Antimicrobial Ltn Sp with Chloroxylenol', 'HEALTH SMART ANTIBACTERIAL HAND LAVENDER CHAMOMILE', 'HEALTH SMART ANTIBACTERIAL HAND SWEET PEA ORCHID', 'Highmark Professional Luxury Foam Antibacterial Handwash', 'Highmark Professional Premium Foam Antibacterial Handwash', 'PIONEER ECLIPSE TOUCHE FOAMING ANTIBACTERIAL GREEN', 'PROVON Foaming Antimicrobial Handwash with Moisturizers', 'Z405702410', 'First Street Dishwasing Concentrate and Antimicrobial Hand', 'GLOBAL CARE 7.5OZ ANTIBACTERIAL HAND CUCUMBER MELON', 'GLOBAL CARE 7.5OZ ANTIBACTERIAL HAND SWEETPEA ORCHID', 'GLOBAL HOME CARE 19OZ ANTIBACTERIAL DISH DETERGENT', 'Highmark Professional Gold and Clean Antimicrobial Ltn Sp', 'ADVANTAGE CHEMICAL Premium Antibacterial Foaming Hand So ap', 'Chloroxylenol, British Pharmacopoeia (BP) Reference Standard', 'GENUINE JOE Cleaning Supplies Antibacterial Foam So ap Refill', 'GLOBAL HOME CARE 19OZ LEMON ANTIBACTERIAL DISH DETERGENT', 'GOJO Antibacterial Luxury Foam Handwash Chloroxylenol Liquid', 'GOJO Premium Foam Antibacterial Handwash Chloroxylenol Liquid', 'LX0380 Lynx glacier fresh Antiseptic Hand and Body Wash 6380', 'Mango Select High Foaming Antiseptic Hand and Body Wash 6876', 'PRIME SOURCE Antimicrobial Foaming Hand So ap w/Chloroxylenol', 'PURELL Healthcare HEALTHY SP 0.5pct PCMX Antimicrobial Foam', 'Reliable Luxury Foam Antimicrobial Handwash Fresh Fruit Scent', 'Antibacterial Foamy Mango High Foaming Antiseptic Hand and Body Wash', 'Berkley Jensen Dishwashing and Antibacterial HandGreen Apple Scent', 'Chloroxylenol, United States Pharmacopeia (USP) Reference Standard', 'Great Value ULTRA DISH Liquid Antibacterial HANDSOAP crisp apple', 'April Bath and Shower Cucumber Melon Scented Hand Sanitizer Anti-Bacterial', 'April Bath and Shower Sweet Blossom Scented Hand Sanitizer Anti-Bacterial', 'April Bath and Shower Warm Vanilla Scented Hand Sanitizer Anti-Bacterial', 'Dishwashing Liquid and Antibacterial HandOrange Scent Ultra concentrated', 'InChI=1/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H', 'Chloroxylenol, Pharmaceutical Secondary Standard; Certified Reference Material', 'PURELL Food Processing HEALTHY SP 0.5pct PCMX Antimicrobial E2 Foam Handwash', 'chloroxylenol', 'Chloroxylenol', '88-04-0']	156.034193	2.09061	missing	mcedrug	pluskal_fda_drugs_5005_D3_id
UOWZUVNAGUAEQC-UHFFFAOYSA-N	UOWZUVNAGUAEQC	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1	Tiratricol	"['Tiratricol', '51-24-1', ""3,3',5-TRIIODOTHYROACETIC ACID"", 'Triac', 'Triiodothyroacetic acid', 'Teatrois', 'Tiratricolum', 'Tiracana', '2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid', 'Tiratricol [INN]', 'T3-acetic acid', ""3',3,5-Triiodothyroacetic acid"", ""3,3',5-Triiodo Thyroacetic Acid"", 'Benzeneacetic acid, 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-', '2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid', 'NSC-759294', ""3,5,3'-triiodothyroacetate"", 'CHEMBL41632', '29OQ9EU4R1', '4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodobenzeneacetic acid', 'DTXSID2045232', 'Triacana', 'Tiratricol (INN)', 'MFCD00055931', 'CAS-51-24-1', 'NCGC00016227-01', '[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid', ""Tiratricol, 3,3',5-triiodothyroacetic acid"", '[4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID', 'DTXCID0025232', '(4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid', '[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic Acid (Triiodothyroacetic Acid)', '4HY', 'SMR000058684', 'SR-01000003135', 'Tiratricolum [INN-Latin]', 'UNII-29OQ9EU4R1', 'Emcitate', 'Nidolin', 'Triax', 'Tiracana (TN)', 'Prestwick_439', 'EINECS 200-086-1', '1nq0', 'TIRATRICOL [MI]', '2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid', 'Prestwick0_000202', 'Prestwick1_000202', 'Prestwick2_000202', 'Prestwick3_000202', 'Triiodothyroacetic acid, 3', 'TIRATRICOL [MART.]', 'TIRATRICOL [WHO-DD]', 'REGID_for_CID_5803', 'SCHEMBL25149', 'BSPBio_000183', 'MLS000028613', 'MLS006010657', 'SPBio_002104', '3,3,5-triiodothyroacetic acid', 'BPBio1_000203', 'GTPL2637', 'BDBM18862', 'CHEBI:40021', '4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylacetic acid', 'HMS1568J05', 'HMS2095J05', 'HMS3264A05', 'HMS3652J07', 'HMS3712J05', 'Pharmakon1600-01506047', 'AMY33311', 'BCP07182', 'HY-B1201', 'Tox21_110317', 'Tox21_303544', 'NSC759294', 's4185', '3,3,5-TRIIODOTHYROACETICACID', 'AKOS015951178', 'CCG-213970', 'CS-4829', 'DB03604', 'NSC 759294', 'T3-ACETIC ACID [USP IMPURITY]', 'NCGC00016227-02', 'NCGC00016227-03', 'NCGC00016227-04', 'NCGC00016227-05', 'NCGC00016227-06', 'NCGC00016227-07', 'NCGC00016227-08', 'NCGC00257371-01', 'AS-15930', ""3,3',5-Triiodothyroacetic acid, >=90%"", 'SBI-0207015.P001', ""3,3',5-Triiodothyroacetic acid, free acid"", 'FT-0675568', 'NS00015686', 'SW196661-4', 'T3878', 'TRIIODOTHYROACETIC ACID [USP IMPURITY]', 'D07214', 'LEVOTHYROXINE SODIUM IMPURITY [USP IMPURITY]', 'LIOTHYRONINE SODIUM IMPURITY C [EP IMPURITY]', 'Q7809151', 'SR-01000003135-2', 'SR-01000003135-3', 'BRD-K61236135-001-03-3', 'LEVOTHYROXINE SODIUM IMPURITY C [EP IMPURITY]', '3,3 inverted exclamation marka,5-Triiodothyroacetic acid', '[(4-hydroxy-3-iodo-4-phenoxy)-3,5-diiodophenyl]acetic acid', '2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)aceticacid', 'Levothyroxine sodium impurity, triiodothyroacetic acid, or t3-acetic acid-', 'Tiratricol', 'Tiratricol', '51-24-1']"	621.763503	3.183460000000001	negative	mcedrug	pluskal_fda_drugs_5005_D3_id
ASUTZQLVASHGKV-JDFRZJQESA-N	ASUTZQLVASHGKV	COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1	COc1c2O[C@H]3C[C@@H](O)C=C[C@]34CCN(C)Cc(c24)cc1	galanthamine	['galanthamine', 'Galantamine', '357-70-0', '(-)-Galanthamine', 'Lycoremin', 'Lycoremine', 'Jilkon', 'Galantamina', 'Galanthaminum', 'Galantamin', '(-)-Galantamine', 'Galantaminum', 'Razadyne', 'NSC 100058', 'Galantaminum [INN-Latin]', 'Galantamina [INN-Spanish]', '(+/-)-Galantamine', 'Razadyne ER', 'Bodamine', 'BRN 0093736', 'HSDB 7361', 'UNII-0D3Q044KCA', '0D3Q044KCA', 'CHEBI:42944', '(+/-)-Galanthamine', 'Reminyl (TN)', 'Galantamine, (+/-)-', 'Galanthamine, (+/-)-', 'CHEMBL659', 'NSC-100058', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro(3a,3,2-ef)(2)benzazepin-6-ol', '23173-12-8', 'DTXSID2045606', '4-27-00-02184 (Beilstein Handbook Reference)', '1T835Z585R', 'Galantaminum (INN-Latin)', 'Galantamina (INN-Spanish)', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-', 'GNT', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6,8,10(17),15-tetraen-14-ol', '(4aS,6R,8aS)-3-Methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,6S,8aR)-rel-', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4AS,6R,8AS)', '6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aS,6R,8aS)-', 'Galantamine (USAN/INN)', 'Galantamine [USAN:INN:BAN]', 'SR-05000001783', '1qti', 'Galanthamine, 12', 'Spectrum_001271', '1dx6', 'GALANTAMINE [MI]', 'Prestwick0_000588', 'Prestwick1_000588', 'Prestwick2_000588', 'Prestwick3_000588', 'Spectrum3_001738', 'Spectrum4_000839', 'Spectrum5_001673', 'GALANTAMINE [INN]', 'GALANTAMINE [HSDB]', 'GALANTAMINE [USAN]', 'Probes1_000055', 'Probes2_000395', 'GALANTAMINE [VANDF]', 'SCHEMBL2577', 'BSPBio_000436', 'BSPBio_003416', 'GALANTAMINE [WHO-DD]', 'KBioGR_001417', 'KBioSS_001751', 'BIDD:GT0517', 'DivK1c_000590', 'SPBio_002655', 'BPBio1_000480', 'GTPL6693', 'SCHEMBL3293474', 'UNII-1T835Z585R', 'ASUTZQLVASHGKV-JDFRZJQESA-', 'BDBM10404', 'KBio1_000590', 'KBio2_001751', 'KBio2_004319', 'KBio2_006887', 'KBio3_002636', 'N06DA04', 'ASUTZQLVASHGKV-JDFRZJQESA-N', 'NINDS_000590', 'HMS2089H03', 'HMS3885C10', 'Pharmakon1600-01501202', 'MFCD00867189', 'NSC759861', 's3866', 'AKOS015965330', 'AM62710', 'CCG-212961', 'CS-1217', 'DB00674', 'NSC-759861', 'SDCCGMLS-0066737.P001', 'IDI1_000590', 'SMP1_000131', 'NCGC00017256-05', 'NCGC00017256-11', 'NCGC00017256-17', 'NCGC00024731-02', '(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofurol[3a,3,2,-ef][2]benzazepin-6-ol', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-', 'AC-20240', 'AC-34328', 'AS-56354', 'HY-76299', 'SBI-0051689.P002', 'NS00003061', 'C08526', 'D04292', 'EN300-708805', 'AB00053614-09', 'AB00053614_10', 'Q412690', 'SR-05000001783-4', 'BRD-K49481516-004-03-5', 'BRD-K49481516-004-04-3', 'BRD-K49481516-004-09-2', '(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol', '(4aS,6R,8aS)-3-methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol', '(4aS,6R,8aS)-3-methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-(1)benzofuro(3a,3,2-ef)(2)benzazepin-6-ol', '1008759-59-8', '6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPIN-6-OL, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4A.ALPHA.,6.BETA.,8AR*)-', '6H-Benzofuro(3a,3,2-ef)(2)benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aalpha,6beta,8ar*)-', 'InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1', 'Galanthamine (hydrobromide)', '1953-04-4', 'galanthamine', 'Galanthamine (hydrobromide)', '1953-04-4']	287.152144	0.81606	positive	mcedrug	pluskal_fda_drugs_5005_D3_id
VPGRYOFKCNULNK-ACXQXYJUSA-N	VPGRYOFKCNULNK	CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	Deoxycorticosterone acetate	"['Deoxycorticosterone acetate', '56-47-3', 'DESOXYCORTICOSTERONE ACETATE', 'DOCA', 'Desoxycortone acetate', 'Cortexone acetate', 'Percotol', 'DOC acetate', 'Decosteron', 'Decosterone', 'Sincortex', '11-Deoxycorticosterone acetate', 'Decostrate', 'Descorterone', 'Docaquosum', 'Dorcostrin', 'Krinocorts', 'Primocortan', 'Cortacet', 'Cortate', 'Cortenil', 'Cortesan', 'Cortifar', 'Cortinaq', 'Cortiron', 'Cortivis', 'Cortixyl', 'Decorten', 'Descornaq', 'Doxatone', 'Doxycamon', 'Mincortid', 'Ocriten', 'Ocritena', 'Primocort', 'Syncorta', 'Syncortyl', 'Unidocan', 'Arcort', 'Steraq', 'Deoxycortone acetate', 'Bio-Corten', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-', 'Doc-Ac', 'Desoxykorton', 'Cortigen', 'Cortormon', 'Percortene', 'Doca acetate', 'DOXO', ""Organon's doca acetate"", '3,20-Dioxopregn-4-en-21-yl acetate', '21-Acetoxypregn-4-ene-3,20-dione', 'Deoxycorticosterone 21-acetate', '11-Desoxycorticosterone acetate', 'Desoxycorticosterone-21-acetate', 'Corticosterone, deoxy-, acetate', '4-Pregnene-3,20-dione-21-ol acetate', '11-Deoxycorticosterone 21-acetate', 'Decorton', 'Desocort', 'Syncort', '4-Pregnene-3,20-dione 21-acetate', '21-Acetoxy-3,20-diketopregn-4-ene', 'CCRIS 7517', 'NSC 9567', 'EINECS 200-275-9', 'UNII-6E0A168OB8', '21-Hydroxypregn-4-ene-3,20-dione 21-acetate', 'BRN 2570798', 'Pregn-4-ene-3,20-dione, 21-hydroxy-, acetate', '11-Deoxycorticosterone, acetate', 'DTXSID6022894', '6E0A168OB8', 'NSC-9567', 'Deoxy Corticosterone Acetate', 'Deoxycorticosterone (acetate)', 'MLS000028509', 'DTXCID102894', 'CHEBI:34671', 'Desoxycorticosterone acetate (USP)', 'Desoxycorticosterone acetate [USP]', '4-08-00-02195 (Beilstein Handbook Reference)', 'Deoxycorticosterone acetate (Standard)', 'NCGC00022043-04', 'SMR000058339', 'Descotone', '2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'DESOXYCORTONE ACETATE (MART.)', 'DESOXYCORTONE ACETATE [MART.]', 'CAS-56-47-3', 'DESOXYCORTONE ACETATE (EP IMPURITY)', 'DESOXYCORTONE ACETATE [EP IMPURITY]', 'DOC 21 acetate', 'DOC-21-acetate', 'DESOXYCORTICOSTERONE ACETATE (USP-RS)', 'DESOXYCORTICOSTERONE ACETATE [USP-RS]', 'Acetate, Desoxycortone', 'DESOXYCORTICOSTERONE ACETATE (USP IMPURITY)', 'DESOXYCORTICOSTERONE ACETATE [USP IMPURITY]', '11-Deoxycorticosterone acetate;DOC acetate;Cortexone acetate', 'Deoxycorticosterone 21 acetate', 'deoxycorticosterone-21-acetate', 'Desoxycorticosterone 21 acetate', '21-Acetoxypregn-4-en-3,20-dione', '21-Acetoxy-4-pregnene-3,20-dione', '21-Acetyloxypregn-4-ene-3,20-dione', 'Doca (TN)', 'Opera_ID_47', 'ST075186', 'SCHEMBL4169', 'MLS001074065', 'MEGxm0_000470', 'CHEMBL1200542', 'NIOSH/TU5076000', 'ACon1_002189', 'HY-B1472R', '11-deoxycorticosterone21-acetate', 'Deoxycorticosterone acetate, 98%', 'HMS2230B14', 'HY-B1472', 'Tox21_110876', 'MFCD00003660', 's4243', 'AKOS004910359', 'AKOS015837895', 'DESOXYCORTONE ACETATE [WHO-DD]', 'Tox21_110876_1', 'CCG-268330', 'CS-5159', 'DB06780', 'DEOXYCORTICOSTERONE ACETATE [MI]', 'NCGC00022043-05', 'NCGC00022043-06', '[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate', '2-((1S,10S,11S,14S,15S,2R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0<11,15> ]heptadec-6-en-14-yl)-2-oxoethyl acetate', 'AS-11731', '3,20-Dioxopregn-4-en-21-yl acetate #', '21-Hydroxypregn-4-ene-3,20-dione acetate', 'DESOXYCORTICOSTERONE ACETATE [VANDF]', 'CS-0694936', 'D0047', 'NS00015396', 'TU50760000', 'D03698', 'D81855', 'AB00383000_10', 'A831058', 'DESOXYCORTICOSTERONE ACETATE [ORANGE BOOK]', 'EN300-19631630', 'SR-01000000097', '21-Hydroxypregn-4-ene-3,20-dione acetate (ester)', 'SR-01000000097-3', 'W-105514', 'BRD-K24556098-001-01-9', 'BRD-K24556098-001-19-1', 'Q27116214', 'Pregn-4-ene-3,20-dione, 21-hydroxy-, acetate (ester)', 'Desoxycortone acetate, European Pharmacopoeia (EP) Reference Standard', 'Deoxycorticosterone acetate, United States Pharmacopeia (USP) Reference Standard', '2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethylacetate', '2-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', 'acetic acid [2-keto-2-[(8S,9S,10R,13S,14S,17S)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester', 'Deoxycorticosterone acetate', 'Deoxycorticosterone acetate', '56-47-3']"	372.23006	4.266700000000004	positive	mcedrug	pluskal_fda_drugs_5005_D3_id
DBEPLOCGEIEOCV-WSBQPABSSA-N	DBEPLOCGEIEOCV	CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	finasteride	['finasteride', '98319-26-7', 'Proscar', 'Propecia', 'Finastid', 'Prostide', 'MK-906', 'Chibro-Proscar', 'Finpecia', 'Finasterida', 'Finasteridum', 'Finasteridum [INN-Latin]', 'MK 906', 'Finasterida [INN-Spanish]', 'CCRIS 7438', 'MK 0906', 'MK-0906', 'HSDB 6793', 'N-tert-Butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide', 'UNII-57GNO57U7G', '(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide', 'NSC-741485', 'BRN 4269024', '57GNO57U7G', 'CHEBI:5062', 'DTXSID3020625', 'L-652,931', 'CHEMBL710', 'NSC-759318', '17beta-(N-tert-butylcarbamoyl)-4-aza-5 alpha-androst-1-en-3-one', 'DTXCID50625', 'N-(2-Methyl-2-propyl)-3-oxo-4-aza-5-alpha-androst-1-ene-17-beta-carboxamide', '4-Azaandrost-1-ene-17-carboxamide, N-(1,1-dimethylethyl)-3-oxo-, (5alpha,17beta)-', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(tert-butyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide', 'N-tert-Butyl-3-oxo-4-aza-5alpha-androst-1-en-17beta-carboxamide', 'ENTADFI COMPONENT FINASTERIDE', 'Finasteride [USAN:USP:INN:BAN]', 'MFCD00869737', 'NSC 741485', 'NSC 759318', 'FINASTERIDE COMPONENT OF ENTADFI', 'Propeshia', 'Finasteridum (INN-Latin)', 'Finasterida (INN-Spanish)', 'FINASTERIDE (MART.)', 'FINASTERIDE [MART.]', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-dimethylethyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide', 'FINASTERIDE (EP IMPURITY)', 'FINASTERIDE [EP IMPURITY]', 'Andozac', 'FINASTERIDE (EP MONOGRAPH)', 'FINASTERIDE (USP IMPURITY)', 'FINASTERIDE [EP MONOGRAPH]', 'FINASTERIDE [USP IMPURITY]', 'FINASTERIDE (USP MONOGRAPH)', 'FINASTERIDE [USP MONOGRAPH]', 'Finasteride (USAN:USP:INN:BAN)', 'Propecia (TN)', 'SMR000466304', 'Proscar (TN)', 'MK906', 'SR-01000759414', 'Urprosan', 'Pro-Cure', 'NCGC00016965-01', 'CAS-98319-26-7', 'YM-152', '(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide', 'KS-1058', 'Finasteride (Proscar)', 'FINASTERIDE [MI]', 'Prestwick0_000717', 'Prestwick1_000717', 'Prestwick2_000717', 'Prestwick3_000717', 'FINASTERIDE [INN]', 'FINASTERIDE [JAN]', 'FINASTERIDE [USAN]', 'FINASTERIDE [VANDF]', 'SCHEMBL5509', 'BSPBio_000933', 'FINASTERIDE [WHO-DD]', 'MLS000759404', 'MLS001165768', 'MLS001424046', 'Finasteride (JAN/USP/INN)', 'SPBio_002854', 'BPBio1_001027', 'GTPL6818', 'D11AX10', 'FINASTERIDE [ORANGE BOOK]', 'G04CB01', '4-Azaandrost-1-ene-17-carboxamide, N-(1,1-dimethylethyl)-3-oxo-, (5.alpha.,17.beta.)-', 'DBEPLOCGEIEOCV-WSBQPABSSA-N', 'BCPP000229', 'HMS1570O15', 'HMS2051F09', 'HMS2090G22', 'HMS2097O15', 'HMS2235L23', 'HMS3714O15', '4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', 'EX-A1951', 'Tox21_110717', 'Tox21_201506', 'Tox21_302744', 'BDBM50334788', 'NSC741485', 'NSC757443', 's1197', 'AKOS015894916', 'N-(2-methyl-2-propyl)-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide', 'Tox21_110717_1', 'BCP9000685', 'CCG-100937', 'CS-1767', 'DB01216', 'Finasteride, >=98% (HPLC), powder', 'NC00187', 'NSC-757443', 'NCGC00093560-05', 'NCGC00256334-01', 'NCGC00259057-01', '140375-21-9', 'BF164456', 'CPD000466304', 'HY-13635', 'BCP0726000222', 'AB00513901', 'NS00010893', 'D00321', 'AB00513901-07', 'AB00513901-08', 'AB00513901_09', 'Finasteride, VETRANAL(TM), analytical standard', 'A845840', 'Q424167', 'SR-01000759414-4', 'SR-01000759414-6', 'BRD-K01095011-001-03-5', 'BRD-K01095011-001-15-9', 'Z1501475008', 'Finasteride, British Pharmacopoeia (BP) Reference Standard', 'Finasteride, European Pharmacopoeia (EP) Reference Standard', '([1-PHENYL-METH-(E)-YLIDENE]-AMINO)-ACETICACIDETHYLESTER', '(17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-androst-1-en-3-one', '17 beta-(N-tert-butylcarbamoyl)-4-aza-5 alpha-androst-1-en-3-one', 'Finasteride, United States Pharmacopeia (USP) Reference Standard', '(5?,17?)-N-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide', '(5 alpha, 17 beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide', '(5ALPHA,17BETA)-N-(1,1-DIMETHYLETHYL)-3-OXO-4-AZAANDROST-1-ENE-17-CARBOXAMIDE', '4-Azaandrost-1-ene-17-carboxamide,1-dimethylethyl)-3-oxo-, (5.alpha., 17.beta.)-', 'Finasteride for peak identification, European Pharmacopoeia (EP) Reference Standard', '(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide', '(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-isobutyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide', '(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-isobutyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;Finasteride', '(4AR,4BS,6AS,7S,9AS,9BS,11AR)-4A,6A-DIMETHYL-2-OXO-2,4A,4B,5,6,6A,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXYLIC ACID TERT-BUTYLAMIDE', '(4aR,4bS,6aS,9aS,9bS,11aR)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(4aR,6aS)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(4aR,6aS,11aR)-4a,6a-Dimethyl-2-oxo-hexadecahydro-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(4aR,6aS,7S,11aR)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '(R)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide', '1H-Indeno[5,4-f]quinoline-7-carboxamide, N-(1,1-dimethylethyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-', '4a,6a,9a-Trimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid (Finasteride)', '4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide(Finasteride)', 'finasteride', 'Finasteride', '98319-26-7']	372.277678	3.8145000000000016	positive	mcedrug	pluskal_fda_drugs_5005_D4_id
IOVGROKTTNBUGK-SJKOYZFVSA-N	IOVGROKTTNBUGK	CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1	C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1	ritodrine	['ritodrine', '26652-09-5', 'Ritodrina', 'rel-RITODRINE', '4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol', 'I0Q6O6740J', 'Ritodrinehydrochloride', 'Ritodrinium', 'DU-21220', 'Ritodrina [INN-Spanish]', 'Ritodrinium [INN-Latin]', 'DU21220', 'DU 21220', 'Ritodrine [USAN:INN:BAN]', 'UNII-I0Q6O6740J', 'p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol', '(+)-ritodrine', 'EINECS 247-879-9', 'BRN 2388728', '(1S,2R)-ritodrine', 'RITODRINE [INN]', 'RITODRINE [MI]', 'RITODRINE [USAN]', 'RITODRINE [VANDF]', 'RITODRINE [WHO-DD]', 'Lopac0_001041', 'CHEMBL489553', '2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)propanol', 'SCHEMBL12959065', 'HY-B0452A', 'CHEBI:156577', '(1S,2R)-2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)-1-propanol', 'BDBM50493311', 'erythro-p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol', 'CCG-205118', 'SDCCGSBI-0051011.P002', '4-Hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)benzenemethanol (R*,S*)-', 'Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, (R*,S*)-', 'Benzyl alcohol, p-hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)-, erythro-', 'NCGC00162324-01', 'NCGC00162324-02', 'NCGC00162324-06', 'CS-0013783', 'AB00698529-06', 'AB00698529_07', '4-(2-((1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-ylamino)ethyl)phenol', '(+)-erythro-1-(p-hydroxyphenyl)-2-[2-(p-hydroxyphenyl)ethylamino]-1-propanol', '4-[(1S,2R)-1-HYDROXY-2-{[2-(4-HYDROXYPHENYL)ETHYL]AMINO}PROPYL]PHENOL', '4-[2-[[(1S, 2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol', 'Ritodrine hydrochloride', 'Yutopar', 'Ritodrine (hydrochloride)', 'RITODRINE HCL', '23239-51-2', 'Luteonin', 'Pre-Par', 'ESJ56Q60GC', 'Ritodrine hydrochloride (Yutopar)', '52447-11-7', 'Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, hydrochloride, (R*,S*)-(+-)-', 'Benzenemethanol, 4-hydroxy-alpha-[(1R)-1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, hydrochloride (1:1), (alphaS)-rel-', '4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol;hydrochloride', 'Ritodrine hydrochloride in dextrose 5% in plastic container', 'NSC 291565', 'NSC-291565', 'RITODRINE HYDROCHLORIDE (MART.)', 'RITODRINE HYDROCHLORIDE [MART.]', '4-(2-((1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl)amino)ethyl)phenol hydrochloride', 'RITODRINE HYDROCHLORIDE (USP-RS)', 'RITODRINE HYDROCHLORIDE [USP-RS]', 'Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, hydrochloride, (R*,S*)-', 'SMR000326750', '(+-)-Ritodrine hydrochloride', 'RITODRINE HYDROCHLORIDE (USP IMPURITY)', 'RITODRINE HYDROCHLORIDE [USP IMPURITY]', 'SR-01000076101', 'DTXCID6025438', 'Utopar', 'NSC291565', 'Hydrochloride, Ritodrine', 'DU 21220; Miolene; NSC 291565', 'UNII-ESJ56Q60GC', '(+-)-erythro-1-(p-Hydroxyphenyl)-2-(2-(p-hydroxyphenyl)ethylamino)-1-propanol', 'N-(p-Hydroxyphenethyl)-4-hydroxynorephedrine hydrochloride', 'MLS000859888', 'MLS001148127', 'MLS001333191', 'MLS001333192', 'MLS006011162', 'SCHEMBL3677546', 'CHEMBL1376064', 'DTXSID00200447', 'REGID_for_CID_3040551', 'HY-B0452', 'EINECS 245-514-8', 'RITODRINE HYDROCHLORIDE [MI]', 'Tox21_501041', 'RITODRINE HYDROCHLORIDE [JAN]', 's2533', 'RITODRINE HYDROCHLORIDE [USAN]', 'AKOS024374986', 'CCG-222345', 'LP01041', 'RITODRINE HYDROCHLORIDE [VANDF]', 'RITODRINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094326-01', 'NCGC00261726-01', 'Ritodrine hydrochloride [USAN:USP:JAN]', 'BCP0726000243', 'EU-0101041', 'RITODRINE HYDROCHLORIDE [ORANGE BOOK]', 'SW219275-1', 'R 0758', 'SR-01000076101-2', 'SR-01000076101-4', 'Q27277341', 'erythro-p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol hydrochloride', '(1RS,2SR)-1-(4-Hydroxyphenyl)-2-((2-(4-hydroxyphenyl)ethyl)amino)propan-1-ol monohydrochloride', '(R*,S*)-4-Hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)benzyl alcohol hydrochloride', 'BENZENEMETHANOL, 4-HYDROXY-.ALPHA.-(1-((2-(4-HYDROXYPHENYL)ETHYL)AMINO)ETHYL)-, HYDROCHLORIDE, (R*,S*)-', 'Benzyl alcohol, p-hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)-, hydrochloride, erythro-', 'ERYTHRO-P-HYDROXY-.ALPHA.-(1-((P-HYDROXYPHENETHYL)AMINO)ETHYL)BENZYL ALCOHOL HYDROCHLORIDE', 'rel-4-(2-((1S,2R)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-ylamino)ethyl)phenol hydrochloride', 'ritodrine', 'Ritodrine (hydrochloride)', '23239-51-2']	287.152144	1.3177599999999998	both	mcedrug	pluskal_fda_drugs_5005_D4_id
RJMUSRYZPJIFPJ-UHFFFAOYSA-N	RJMUSRYZPJIFPJ	O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1	O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1	niclosamide	"['niclosamide', '50-65-7', '5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide', 'Niclocide', 'Bayluscid', 'Phenasal', 'Cestocid', 'Devermin', 'Devermine', 'Helmiantin', 'Mansonil', 'Radeverm', 'Tredemine', 'Vermitid', 'Atenase', 'Fenasal', 'Iomesan', 'Iomezan', 'Lintex', 'Nasemo', 'Sagimid', 'Sulqui', 'Yomesan', 'Mato', 'Fedal-Telmin', 'Zestocarp', ""2',5-Dichloro-4'-nitrosalicylanilide"", 'Bayer 73', 'BAY 2353', 'Bayer 2353', 'Chemagro 2353', 'C13H8Cl2N2O4', 'Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-', 'Niclosamida', 'Niclosamidum', 'Niclosamide (anhydrous)', 'WR 46234', ""5-Chloro-2'-chloro-4'-nitrosalicylanilide"", 'HL 2447', 'Nitrophenyl chlorsalicylamide', 'Niclosamide, anhydrous', 'ENT 25823', 'nicolsamide', 'CCRIS 3437', '2-Hydroxy-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide', 'HSDB 1572', 'N-(2-Chloro-4-nitrophenyl)-5-chlorosalicylamide', '2-Chloro-4-nitrophenylamide-6-chlorosalicylic acid', 'SR 73', 'Niclosamidum [INN-Latin]', ""Salicylanilide, 2',5-dichloro-4'-nitro-"", ""2',5-Dichlor-4'-nitro-salizylsaeureanilid"", 'UNII-8KK8CQ2K8G', 'Niclosamida [INN-Spanish]', 'EINECS 200-056-8', '8KK8CQ2K8G', 'NSC 178296', 'NSC-178296', 'BRN 2820605', 'Niclosamide Anhydrous', 'Niclosamidum anhydrous', ""5-Chloro-N-(2'-chloro-4'-nitrophenyl)salicylamide"", 'AI3-25823', '5-Chlorosalicyloyl-(o-chloro-p-nitranilide)', 'BAY-2353', 'B 2353', ""N-(2'-Chlor-4'-nitrophenyl)-5-chlorsalicylamid"", 'CHEBI:7553', 'DTXSID7040362', 'Radewerm', ""N-(2'-Chloro-4'-nitrophenyl)-5-chlorosalicylamide"", 'MFCD00057597', 'CAS-50-65-7', 'NCGC00015735-07', 'Niclosamide 100 microg/mL in Acetonitrile', 'VU0243604', 'Niclosamidum (INN-Latin)', 'Niclosamida (INN-Spanish)', 'NICLOSAMIDE (MART.)', 'NICLOSAMIDE [MART.]', 'DTXCID5020362', 'Cestocide', 'NICLOSAMIDE (EP MONOGRAPH)', 'NICLOSAMIDE [EP MONOGRAPH]', 'Niclosamide [ISO]', 'Niclosamide [USAN:INN:BAN]', 'NICLOSAMIDE, ANHYDROUS (EP IMPURITY)', 'NICLOSAMIDE, ANHYDROUS [EP IMPURITY]', 'SR-01000076024', 'Niclosamide [BSI:ISO]', '5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-benzamide', 'Utosamide', 'Yomensan', 'niclo-samide', 'Niclocide (TN)', 'Prestwick_354', ""2',5-Dichlor-4'-nitro-salizylsaeureanilid [German]"", 'Mollutox (Salt/Mix)', ""N-(2'-Chlor-4'-nitrophenyl)-5-chlorsalicylamid [German]"", 'Spectrum_000239', 'Niclosamide (Niclocide)', 'Clonitralid (Salt/Mix)', 'Clonitralide (Salt/Mix)', 'NICLOSAMIDE [MI]', 'Prestwick0_000040', 'Prestwick1_000040', 'Prestwick2_000040', 'Prestwick3_000040', 'Spectrum2_001183', 'Spectrum3_000667', 'Spectrum4_000196', 'Spectrum5_001083', 'Lopac-N-3510', 'NICLOSAMIDE [INN]', 'Niclosamide (USAN/INN)', 'NICLOSAMIDE [HSDB]', 'NICLOSAMIDE [USAN]', 'NICLOSAMIDE [VANDF]', 'CHEMBL1448', 'Lopac0_000866', 'Oprea1_259151', 'SCHEMBL67182', 'BSPBio_000139', 'BSPBio_002333', 'KBioGR_000771', 'KBioSS_000719', 'NICLOSAMIDE [WHO-DD]', 'MLS002154181', 'DivK1c_000709', 'SPECTRUM1503265', 'SPBio_001225', 'SPBio_002060', 'BPBio1_000153', 'GTPL8494', 'NICLOSAMIDE [GREEN BOOK]', 'SCHEMBL18563900', 'WLN: WNR CG DMVR BQ EG', 'BDBM11242', 'HMS502D11', 'KBio1_000709', 'KBio2_000719', 'KBio2_003287', 'KBio2_005855', 'KBio3_001553', '5-Chloro-N-(2-chloro-4-nitro-phenyl)-2-hydroxy-benzamide', 'Niclosamide - CAS 50-65-7', 'NICLOSAMIDE [ORANGE BOOK]', 'P02DA01', 'NINDS_000709', 'BDBM513089', 'HMS1568G21', 'HMS2093A21', 'HMS2095G21', 'HMS2231H06', 'HMS3262N13', 'HMS3373P08', 'HMS3712G21', 'KUC107299N', 'Pharmakon1600-01503265', 'BCP22958', 'HY-B0497', 'Tox21_110209', 'Tox21_300749', 'Tox21_500866', 'CCG-39641', 'HB1435', 'NSC178296', 'NSC758440', 's3030', ""Salicylanilide,5-dichloro-4'-nitro-"", '2,5-dichloro-4-nitrosalicylanilide ?', 'AKOS003589004', 'NICLOSAMIDE ANHYDROUS [WHO-IP]', 'Tox21_110209_1', 'AT15436', 'BCP9000068', 'DB06803', 'KS-5210', 'LP00866', 'NSC-758440', 'SB19414', 'SDCCGSBI-0050841.P004', ""2',5'-Dichloro-4'-nitrosalicylanilide"", 'IDI1_000709', 'SMP2_000228', '5-chloro-N-(2-chloro-4-nitrophenyl)-', 'NCGC00015735-01', 'NCGC00015735-02', 'NCGC00015735-03', 'NCGC00015735-04', 'NCGC00015735-05', 'NCGC00015735-06', 'NCGC00015735-08', 'NCGC00015735-09', 'NCGC00015735-11', 'NCGC00015735-12', 'NCGC00015735-24', 'NCGC00094190-01', 'NCGC00094190-02', 'NCGC00094190-03', 'NCGC00094190-04', 'NCGC00254654-01', 'NCGC00261551-01', 'KSC-18-157-2', 'SMR000058390', 'SBI-0050841.P003', 'AB00052340', 'EU-0100866', 'FT-0603220', 'NICLOSAMIDUM ANHYDROUS [WHO-IP LATIN]', 'NS00000613', ""2',5-dichloro-2-hydroxy-4'-nitrobenzanilide"", 'EN300-92958', 'D00436', 'N 3510', 'AB00052340_08', 'AB00052340_09', 'A828227', 'Q418523', 'Q-201469', 'SR-01000076024-1', 'SR-01000076024-3', 'SR-01000076024-6', 'BRD-K35960502-001-06-9', 'BRD-K35960502-001-11-9', 'Z57902203', '5-Chloro-N-(2-chloro-4-nitrophenyl) -2-hydroxybenzamide', '5-chloranyl-N-(2-chloranyl-4-nitro-phenyl)-2-oxidanyl-benzamide', 'Niclosamide (anhydrous), European Pharmacopoeia (EP) Reference Standard', 'VUT', 'niclosamide', 'Niclosamide', '50-65-7']"	325.986112	2.581160000000001	negative	mcedrug	pluskal_fda_drugs_5005_D4_id
NDAUXUAQIAJITI-UHFFFAOYSA-N	NDAUXUAQIAJITI	CC(C)(C)NCC(O)c1cc(CO)c(O)cc1	CC(C)(C)NCC(O)c1cc(CO)c(O)cc1	Salbutamol	"['Salbutamol', 'albuterol', '18559-94-9', 'Proventil', 'Ventoline', 'Broncovaleas', 'dl-Albuterol', 'dl-Salbutamol', 'Salbutamolum', 'Asthalin', 'Cobutolin', 'Salbulin', 'Salbuvent', 'Saventol', 'Aerolin', 'Asmaven', 'Spreor', 'Asmol', 'Ventolin Inhaler', 'Sultanol', 'Sultanol N', 'Ventolin', 'Proventil HFA', 'Volmax', 'Butohaler', 'Butovent', 'Dilatamol', 'Farcolin', 'Gerivent', 'Grafalin', 'Libretin', 'Novosalmol', 'Pneumolat', 'Respolin', 'Salbetol', 'Salbuhexal', 'Salbupur', 'Salbusian', 'Salbutalan', 'Salbutan', 'Salbutol', 'Salbuven', 'Sallbupp', 'Salmaplon', 'Servitamol', 'Suprasma', 'Tobybron', 'Vencronyl', 'Ventamol', 'Ventilan', 'Ventiloboi', 'Almotex', 'Anebron', 'Asmadil', 'Asmanil', 'Asmasal', 'Asmatol', 'Asmidon', 'Bronter', 'Bugonol', 'Butamol', 'Butotal', 'Medolin', 'Parasma', 'Respax', 'Sabutal', 'Salbron', 'Salomol', 'Salvent', 'Theosal', 'Zaperin', 'Bumol', 'Mozal', 'Suxar', 'Alti-Salbutamol', 'Broncho-Spray', 'Salbu-Fatol', 'Buto-Asma', 'Asmol Uni-Dose', 'Proventil Inhaler', 'Salbu-BASF', 'Ventodisks', '4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol', 'Volare easi-breathe', 'Arubendol-Salbutamol', 'Buventol', 'Salamol', 'Volare albuterol HFA', 'Salbutamol sulfate', 'Airomir', 'Etinoline', 'Eolene', 'AH 3365', 'Salbutamolum [INN-Latin]', 'ALBUTEROL (+/-)', '4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'HSDB 7206', 'SCH-13949W', 'UNII-QF8SVZ843E', '2-(tert-Butylamino)-1-(4-hydroxy-3-hydroxymethylphenyl)ethanol', 'EINECS 242-424-0', 'QF8SVZ843E', 'NSC-757417', 'BRN 2213614', '1219798-60-3', 'CHEBI:2549', '1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-alpha1,alpha3-diol', 'DTXSID5021255', ""alpha'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol"", ""alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha'-diol"", 'DL-N-tert-Butyl-2-(4-hydroxy-3-hydroxymethylphenyl)-2-hydroxyethylamine', 'SCH 13949W', 'Albuterol [USAN:USP]', 'Proventil (TN)', '(+/-)-Albuterol-d3', 'MFCD00148978', '4-Hydroxy-3-hydroxymethyl-alpha-((tert-butylamino)methyl)benzyl alcohol', ""alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol"", 'DTXCID001255', 'd,l-Salbutamol', '35763-26-9', '(l)-albuterol', 'EC 242-424-0', 'Ventalin inhaler', ""m-Xylene-alpha,alpha'-diol, alpha-((tert-butylamino)methyl)-4-hydroxy-"", '1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-', 'NSC 757417', 'Albuterol [USAN]', 'NCGC00015955-09', 'Solbutamol', 'Albuterol (USAN:USP)', ""m-Xylene-alpha,alpha'-diol, alpha'-((tert-butylamino)methyl)-4-hydroxy-"", 'Salbutamolum (INN-Latin)', '1,3-Benzenedimethanol, .alpha.1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-', '4-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'ALBUTEROL (USP-RS)', 'ALBUTEROL [USP-RS]', 'SALBUTAMOL (MART.)', 'SALBUTAMOL [MART.]', '1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-', 'SALBUTAMOL (EP IMPURITY)', 'SALBUTAMOL [EP IMPURITY]', 'ALBUTEROL (USP MONOGRAPH)', 'ALBUTEROL [USP MONOGRAPH]', 'SALBUTAMOL (EP MONOGRAPH)', 'SALBUTAMOL [EP MONOGRAPH]', '2-(tert-Butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanol', 'Albuterol (USP)', 'Salbutamol (hemisulfate)', 'AH-3365', 'SR-01000075161', 'salbutamolo', 'rac Albuterol', 'racemic salbutamol', 'Salamol EB', '2-t-Butylamino-1-(4-hydroxy-3-hydroxy-3-hydroxymethyl)phenylethanol', 'alpha1-', 'Prestwick_665', 'CAS-18559-94-9', 'Salbutamol Free Base', '(R)-Albuterol;(R)-Salbutamol;Levosalbutamol', 'Salbutamol,(+/-)', 'Venetlin (Salt/Mix)', 'Spectrum_000200', 'Albuterol (hemisulfate);AH-3365 (hemisulfate)', 'ALBUTEROL [MI]', 'Salbutamol [INN:BAN]', 'ALBUTEROL [HSDB]', 'SALBUTAMOL [INN]', 'Prestwick0_000198', 'Prestwick1_000198', 'Prestwick2_000198', 'Prestwick3_000198', 'Spectrum2_001350', 'Spectrum4_000887', 'Spectrum5_001059', 'ALBUTEROL [VANDF]', 'CHEMBL714', 'S 8260', 'SCHEMBL4913', 'SALBUTAMOL [WHO-DD]', 'SALBUTAMOL [WHO-IP]', 'Lopac0_001090', 'Lopac0_001098', 'BSPBio_000155', 'GTPL558', 'KBioGR_001294', 'KBioSS_000680', 'DivK1c_000943', 'SPECTRUM1500677', 'SPBio_001539', 'SPBio_002076', 'BPBio1_000171', 'SGCUT00011', 'ALBUTEROL [ORANGE BOOK]', 'SCHEMBL10025126', 'BCBcMAP01_000116', 'BDBM25769', 'HMS502P05', 'KBio1_000943', 'KBio2_000680', 'KBio2_003248', 'KBio2_005816', '4-hydroxy-3-hydroxymethyl-alpha-', 'NINDS_000943', 'Bio1_000446', 'Bio1_000935', 'Bio1_001424', 'HMS1568H17', 'HMS1921C04', 'HMS2089I19', 'HMS2092I08', 'HMS2095H17', 'HMS3712H17', 'HMS3886I08', 'KUC106739N', 'Pharmakon1600-01500677', '4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol', 'AMY38245', 'BCP28423', 'd,l-Salbutamol, 1mg/ml in Ethanol', 'HY-B1037', 'Salbutamol-(tert-butyl-d9) acetate', 'SALBUTAMOLUM [WHO-IP LATIN]', 'to_000081', 'Tox21_110266', 'Tox21_200800', '4-{2-[(tert-butyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'CCG-39288', 'NSC757417', 'PDSP1_000623', 'PDSP2_000620', 's5494', 'AKOS007930174', 'Tox21_110266_1', 'CS-4556', 'DB01001', 'KS-5209', 'SB19749', 'SDCCGSBI-0051060.P006', 'IDI1_000943', 'SMP1_000268', 'NCGC00015955-04', 'NCGC00015955-05', 'NCGC00015955-06', 'NCGC00015955-07', 'NCGC00015955-08', 'NCGC00015955-10', 'NCGC00015955-11', 'NCGC00015955-12', 'NCGC00015955-13', 'NCGC00015955-14', 'NCGC00015955-16', 'NCGC00015955-28', 'NCGC00024698-02', 'NCGC00024698-03', 'NCGC00024698-04', 'NCGC00024698-05', 'NCGC00024698-06', 'NCGC00024698-07', 'NCGC00258354-01', 'AC-10286', 'BA164143', 'KSC-11-222-1', 'Salbutamol 100 microg/mL in Acetonitrile', 'SBI-0051060.P005', 'AB00052154', 'EU-0101090', 'FT-0661467', 'FT-0770967', 'NS00000415', 'VU0243312-5', 'D02147', 'EN300-365894', 'F15026', 'Salbutamol, VETRANAL(TM), analytical standard', 'AB00052154-08', 'AB00052154-09', 'AB00052154_10', 'AB00052154_11', '(+)-5,6-O-CYCLOHEXYLIDENE-L-ASCORBICACID', 'A812971', 'L000531', 'Q410358', 'Q-201695', 'Q-201696', 'SR-01000075161-3', 'SR-01000075161-4', 'SR-01000075161-5', 'SR-01000075161-8', 'BRD-A88254928-001-04-6', 'BRD-A88254928-001-05-3', 'SR-01000075161-11', 'Z2301287926', 'Salbutamol, British Pharmacopoeia (BP) Reference Standard', 'Salbutamol, European Pharmacopoeia (EP) Reference Standard', 'Albuterol, United States Pharmacopeia (USP) Reference Standard', '4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol #', '4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol', '1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-.alpha.1,.alpha.3-diol', '4-Hydroxy-3-hydroxymethyl-.alpha.-((tert-butylamino)methyl)benzyl alcohol', 'alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha1-diol', "".alpha.'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol"", "".alpha.1'-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol, hemisulfate"", "".alpha.1-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol"", '1,3-Benzenedimethanol, .alpha.(1)-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-', ""m-Xylene-.alpha.,.alpha.'-diol, .alpha.'-((tert-butylamino)methyl)-4-hydroxy-"", 'm-Xylene-.alpha.,.alpha.-diol, .alpha.-1-((tert-butylamino)methyl)-4-hydroxy-', '(+/-)-1,3-BENZENEDIMETHANOL, .ALPHA.(SUP 1)-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-4-HYDROXY-', '1,3-BENZENEDIMETHANOL, .ALPHA.(SUP 1)-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-4-HYDROXY-', '148563-15-9', 'Salbutamol', 'Salbutamol', '18559-94-9']"	239.152144	0.7341699999999998	positive	mcedrug	pluskal_fda_drugs_5005_D4_id
NQHNLNLJPDMBFN-UHFFFAOYSA-O	NQHNLNLJPDMBFN	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1	OTILONIUM	"['OTILONIUM', 'Octylonium', '105360-89-2', 'Otilonium ion', 'Otilonium cation', 'Diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium', '6330179ARU', 'N,N-Diethyl-N-methyl-2-(4-(2-(octyloxy)benzamido)benzoyloxy)ethanaminium', 'Ethanaminium, N,N-diethyl-N-methyl-2-((4-((2-(octyloxy)benzoyl)amino)benzoyl)oxy)-', '2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate', 'NCGC00163507-01', 'UNII-6330179ARU', 'OTILONIUM [WHO-DD]', 'CHEMBL1433361', 'DTXSID0048391', 'SCHEMBL20352274', 'CHEBI:135780', 'DB13500', 'NCGC00163507-02', 'NS00070393', 'AB01566869_01', 'Q27263551', 'N-diethylmethylammoniummethyl-p-(2-(N-octyloxy)benzoyl)aminobenzoate bromide', '7TB', 'Otilonium Bromide', '26095-59-0', 'Octylonium bromide', 'Otilonium (bromide)', 'SP63', 'Doralin', 'Spasmoctyl 40', '21HN3N72PV', 'DTXSID0046357', 'Spasmomen', 'SP-63', 'Otilonium bromide (INN)', 'Diethyl(2-hydroxyethyl)methylammonium bromide p-(o-(octyloxy)benzamido)-benzoate', 'diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;bromide', 'N,N-diethyl-N-methyl-2-((4-(2-(octyloxy)benzamido)benzoyl)oxy)ethanaminium bromide', 'Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1)', 'OTILONIUM BROMIDE [INN]', 'DTXCID8026357', 'Otilonii bromidum', 'Ottilonio bromuro', 'N,N-diethyl-N-methyl-2-(4-(2-(octyloxy)benzamido)benzoyloxy)ethanaminium bromide', 'Ottilonio bromuro [Italian]', ""Bromure d'otilonium"", 'Bromuro de otilonio', 'Otilonium bromide [INN:BAN]', 'CAS-26095-59-0', 'Otilonii bromidum [INN-Latin]', ""Bromure d'otilonium [INN-French]"", 'Bromuro de otilonio [INN-Spanish]', 'EINECS 247-457-4', 'UNII-21HN3N72PV', 'Octylonium bromide;SP63', 'Diethyl(2-hydroxyethyl)methylammonium bromide p-(o-(octyloxy)benzamido)benzoate', 'Ethanaminium, N,N-diethyl-N-methyl-2-((4-((2-(octyloxy)benzoyl)amino)benzoyl)oxy)-, bromide', 'MLS006011208', 'SCHEMBL109554', 'OTILONIUM BROMIDE [MI]', 'CHEMBL2103773', 'HY-B0499A', 'OTILONIUM BROMIDE [MART.]', 'HMS3651L16', 'HMS3885I05', 'OTILONIUM BROMIDE [WHO-DD]', 'BCP09737', 'Tox21_112059', 'MFCD00211142', 'Otilonium bromide, >=98% (HPLC)', 's3047', 'AKOS015833077', 'Tox21_112059_1', 'CCG-270064', 'KS-1278', 'Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, p-(o-(octyloxy)benzamido)benzoate', 'N,N-diethyl-N-methyl-2-((4-(2-(octyloxy)benzamido)benzoyl)oxy)ethan-1-aminium bromide', 'NCGC00163507-03', 'SMR004702974', 'NS00050510', 'SW219209-1', 'D07083', 'Q920900', 'J-016250', 'J-523842', 'OTILONIUM', 'Otilonium (bromide)', '26095-59-0']"	483.321734	5.368960000000006	positive	mcedrug	pluskal_fda_drugs_5005_D4_id
NOOLISFMXDJSKH-KXUCPTDWSA-N	NOOLISFMXDJSKH	CC1CCC(C(C)C)C(O)C1	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O	l-Menthol	['l-Menthol', '(-)-menthol', '2216-51-5', 'Levomenthol', 'Menthomenthol', 'l-(-)-Menthol', 'Menthacamphor', 'Peppermint camphor', '(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol', '(1r,2s,5r)-(-)-menthol', 'U.S.P. Menthol', 'Levomentholum', 'Racementhol', 'Hexahydrothymol', '(-)-Menthyl alcohol', 'Menthol racemic', '(1R)-(-)-Menthol', 'd,l-Menthol', '(-)-(1R,3R,4S)-Menthol', '(R)-(-)-Menthol', '89-78-1', 'D-(-)-Menthol', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-', 'p-Menthan-3-ol', '(-)-trans-p-Menthan-cis-ol', 'rac-Menthol', '1-Menthol', '(L)-MENTHOL', 'Menthol(-)', '(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol', 'Menthol, (1R,3R,4S)-(-)-', '(1R,3R,4S)-(-)-MENTHOL', 'Menthol, dl-', 'NCI-C50000', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-', '1R-Menthol', 'NSC 62788', 'Racemic menthol', 'Water-soluble menthol', '(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol', '(1R,2S,5R)-Menthol', '5-Methyl-2-(1-methylethyl)cyclohexanol', '(1R,2S,5R)-2-isopropyl-5-methylcyclohexan-1-ol', 'BZ1R15MTK7', '(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanol', '(+/-)-Menthol', '(1R-(1-alpha,2-beta,5-alpha))-5-Methyl-2-(1-methylethyl)cyclohexanol', 'CHEMBL470670', 'YS08XHA860', 'DTXSID1020805', 'DTXSID1022180', 'CHEBI:15409', 'Menthol natural', 'NSC2603', '(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanol', 'Headache crystals', 'NSC-2603', 'FEMA No. 2665', 'MFCD00062979', 'NSC-62788', 'Menthol (VAN)', 'Racementholum', 'Thymomenthol', 'Menthol, cis-1,3,trans-1,4-', 'Racementol', 'l-Menthol (natural)', 'NSC 2603', '(+-)-Menthol', 'I-menthol', 'Menthol racemique', 'Levomenthol; (-)-Menthol', 'Levomenthol [INN:BAN]', 'Racementhol [INN:BAN]', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1R-(1.alpha.,2.beta.,5.alpha.)]-', 'Menthol natural, brazilian', 'Menthol, l-', 'Racementol [INN-Spanish]', 'rel-(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol', 'Levomentholum [INN-Latin]', 'Menthol racemique [French]', 'Racementholum [INN-Latin]', 'DTXCID802180', 'Tra-kill tracheal mite killer', '(1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol', 'DTXCID101305276', 'MEGGEZONE', 'CAS-89-78-1', 'CCRIS 375', 'CAS-2216-51-5', 'l-Menthol (TN)', 'CCRIS 3728', 'CCRIS 4666', 'HSDB 5662', 'SR-05000001936', '(-)-p-Menthan-3-ol', 'EINECS 201-939-0', 'EINECS 218-690-9', 'EINECS 239-388-3', 'UNII-BZ1R15MTK7', '(1R,2S,5R)-rel-2-Isopropyl-5-methylcyclohexanol', 'BRN 1902288', 'BRN 3194263', 'levomentol', 'UNII-YS08XHA860', '(+-)-(1R*,3R*,4S*)-Menthol', 'AI3-52408', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R-(1alpha,2beta,5alpha))-', 'CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, (1R-(1.ALPHA.,2.BETA.,5.ALPHA.))-', 'L-Menthol natural', '1 -menthol', 'NCGC00159382-02', '98167-53-4', 'L-MENTHOLUM', 'l-Menthol (JP17)', 'Spectrum_000305', 'LEVOMENTHOL [II]', 'MENTHOL [MI]', '5-Methyl-2-(1-methylethyl)cyclohexanol, (1alpha,2beta,5alpha)-', 'L-MENTHOL [JAN]', 'Menthol, (+/-)-', 'Spectrum2_000855', 'Spectrum3_001561', 'Spectrum5_001060', 'LEVOMENTHOL [INN]', 'RACEMENTHOL [INN]', 'M0545', 'DL-MENTHOL [JAN]', 'Menthol,3,trans-1,4-', 'LEVOMENTHOL [HSDB]', 'RACEMENTHOL [HSDB]', 'pound - pound(c)-Menthol', 'EC 201-939-0', 'EC 218-690-9', 'SCHEMBL4613', '(1R,2S,5S)-2-Isopropyl-5-methyl-cyclohexanol', 'BSPBio_003062', 'KBioSS_000785', 'LEVOMENTHOL [WHO-DD]', '2-06-00-00052 (Beilstein Handbook Reference)', '4-06-00-00151 (Beilstein Handbook Reference)', 'MLS002207256', 'DivK1c_000820', 'MENTHOL RACEMATE [MI]', 'SPECTRUM1503134', 'Menthol,3R,4S)-(-)-', 'SPBio_000869', 'GTPL2430', 'NPO-11', '(-)-Menthol, USP, 97%', 'HMS502I22', 'KBio1_000820', 'KBio2_000785', 'KBio2_003353', 'KBio2_005921', 'KBio3_002562', 'NOOLISFMXDJSKH-KXUCPTDWSA-', '(-)-Menthol, analytical standard', 'NINDS_000820', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,3R,4S)-', 'HMS1922G13', 'HMS2092L14', 'HMS3885J18', 'LEVOMENTHOL [EP MONOGRAPH]', 'Pharmakon1600-01503134', 'NSC62788', 'L-Menthol, >=99%, FCC, FG', 'Tox21_111620', 'Tox21_201823', 'Tox21_201919', 'Tox21_202608', 'Tox21_302999', 'Tox21_303028', 'WLN: L6TJ AY1&1 BQ D1', 'BDBM50318482', 'CCG-40300', 'Cyclohexanol, 2-isopropyl-5-methyl-', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1alpha,2beta,5alpha)-', 'NSC758395', 's4714', 'AKOS016842647', '(1R, 2S, 5R-)-(-)-Menthol', '1ST1669', 'BS-3863', 'DB00825', 'LMPR0102090001', 'NSC-758395', 'SDCCGMLS-0066659.P001', '(-)-TRANS-P-METHAN-CIS-3-OL', 'IDI1_000820', 'WLN: L6TJ AY1&1 DQ D1 -L', 'NCGC00164247-01', 'NCGC00164247-02', 'NCGC00164247-03', 'NCGC00256525-01', 'NCGC00256561-01', 'NCGC00259372-01', 'NCGC00259468-01', 'NCGC00260156-01', 'FEMA NO. 2665, (-)-', 'SMR001306785', 'L-Menthol, natural, >=99%, FCC, FG', 'SBI-0051777.P002', 'NS00068027', 'NS00102112', 'S5868', 'EN300-92163', 'FEMA NO. 2665, (+/-)-', 'Menthol (racemic) 100 microg/mL in Methanol', '(+/-)-(1R*,3R*,4S*)-MENTHOL', '(1R,2S,5R)-(-)-Menthol, synthetic pellets', 'C00400', 'Cyclohexanol, (1.alpha.,2.beta.,5.alpha.)-', 'D00064', 'D70313', '(1R,2R,5S)-2-isopropyl-5-methyl-cyclohexanol', 'AB00052320_02', 'L-Menthol|Levomenthol|Menthomenthol|Menthacamphor', '(1R,2S,5R)-(-)-Menthol, >=99%, sublimed', 'A843308', 'Q407418', 'Q-201316', 'SR-05000001936-1', 'SR-05000001936-2', '(-)-Menthol, primary pharmaceutical reference standard', '(1R,2S,5R)-(-)-Menthol, ReagentPlus(R), 99%', '2-Isopropyl-5-methylcyclohexanol-, (1R,2S,5R)- #', 'Cyclohexanol, [1R-(1.alpha.,2.beta.,5.alpha.)]-', '(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexan-1-ol', 'Z1255438640', '(1R,2S,5R)-(-)-Menthol, Vetec(TM) reagent grade, 98%', '6C6A4A8C-A054-468C-A1F0-F29E39838CF2', '(1R, 2S, 5R)-5-methyl-2-(1-methylethyl)cyclohexyl alcohol', 'Menthol, United States Pharmacopeia (USP) Reference Standard', '(1R,2S,5R)-REL-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXANOL', 'L-Menthol, Pharmaceutical Secondary Standard; Certified Reference Material', '(-)-Menthol, puriss., meets analytical specification of Ph. Eur., BP, USP, 98.0-102.0%', '(1R-(1-.alpha.,2-.beta.,5-.alpha.))-5-Methyl-2-(1-methylethyl)cyclohexanol', '114376-98-6', 'InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1', 'l-Menthol', '(-)-Menthol', '2216-51-5']	156.151415	2.439500000000001	missing	mcedrug	pluskal_fda_drugs_5005_D4_id
AOMXMOCNKJTRQP-UHFFFAOYSA-N	AOMXMOCNKJTRQP	CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1	CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1	Relugolix	"['Relugolix', '737789-87-6', 'TAK-385', 'Orgovyx', 'TAK 385', '1-(4-(1-(2,6-difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea', 'UNII-P76B05O5V6', 'P76B05O5V6', 'Relugolix(TAK-385)', 'CHEMBL1800159', 'MYFEMBREE COMPONENT RELUGOLIX', 'RELUGOLIX COMPONENT OF MYFEMBREE', ""N-(4-(1-((2,6-Difluorophenyl)methyl)-5-((dimethylamino)methyl)-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno(2,3-d)pyrimidin-6-yl)phenyl)-N'-methoxyurea"", ""Urea, N-(4-(1-((2,6-difluorophenyl)methyl)-5-((dimethylamino)methyl)-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno(2,3-d)pyrimidin-6-yl)phenyl)-N'-methoxy-"", '1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea', 'Relugolix [USAN:INN]', 'relugolixum', 'TAK385', 'TAK-385/TAK385', '1-(4-(1-((2,6-DIFLUOROPHENYL)METHYL)-5-((DIMETHYLAMINO)METHYL)-3-(6-METHOXYPYRIDAZIN-3-YL)-2,4-DIOXO-1,2,3,4-TETRAHYDROTHIENO(2,3-D)PYRIMIDIN-6-YL)PHENYL)-3-METHOXYUREA', '1-(4-{1-[(2,6-Difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea', 'Relugolix (JAN/INN)', 'RELUGOLIX [INN]', 'RELUGOLIX [JAN]', 'RELUGOLIX [USAN]', 'RELUGOLIX [WHO-DD]', 'SCHEMBL778416', 'GTPL5586', 'RELUGOLIX [ORANGE BOOK]', 'C29H27F2N7O5S', 'DTXSID40224167', 'RVT-601', 'AOMXMOCNKJTRQP-UHFFFAOYSA-N', 'AMY27916', 'BCP21587', 'EX-A1083', 'TAK-385; RVT-601', 'BDBM50347982', 'MFCD25976856', 's5808', 'AKOS027440398', 'CS-5917', 'DB11853', 'SB16721', 'AC-35863', 'BS-18032', 'HY-16474', 'NS00072569', 'D10888', 'A857822', 'EN300-19854622', 'Ryeqo (relugolix-estradiol-norethisterone acetate)', 'Q21099000', '1-(4-(1-(2,6-Difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxo- 1,2,3,4-tetrahydrothieno(2,3-d)pyrimidin-6-yl)phenyl)-3-methoxyurea', '1-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea', '1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(dimethylaminomethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[4,5-e]pyrimidin-6-yl]phenyl]-3-methoxyurea', '1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea;Relugolix', '1-{4-[1-(2,6-difluorobenzyl)-5-dimethylaminomethyl-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl]phenyl}-3-methoxyurea', 'Relugolix', 'Relugolix', '737789-87-6']"	623.176244	3.5993900000000023	both	mcedrug	pluskal_fda_drugs_5005_D4_id
TUZYXOIXSAXUGO-PZAWKZKUSA-N	TUZYXOIXSAXUGO	CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21	pravastatin	['pravastatin', '81093-37-0', 'Pravastatinum', 'Pravastatina', 'Pravastatine', 'Eptastatin', 'Pravachol', 'Pravator', 'Pravastatin acid', 'Pravastatinum [Latin]', 'CCRIS 7557', 'UNII-KXO2KT9N0G', 'KXO2KT9N0G', 'Pravastatin (INN)', '(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid', 'CHEBI:63618', 'C10AA03', 'CHEMBL1144', '(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid', 'DTXSID6023498', 'HSDB 8368', 'Pravastatine [French]', 'Pravastatina [Spanish]', '(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid', 'Pravastatinum (Latin)', 'PRAVASTATIN [INN]', 'Pravastatin [INN:BAN]', '(betaR,deltaR,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-beta,delta,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1-naphthaleneheptanoic acid', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta,6-trihydroxy-2-methyl-8-((2S)-2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,6S,8S,8aR)-', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (1S-(1alpha(betas*,deltas*),2alpha,6alpha,8beta(R*),8aalpha))-', 'Mevalothin', 'Pravator (TN)', '(+)-(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(S)-2-methylbutyryl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthyl]heptanoic acid', 'Pravastatin-3H', '(+)-(3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(((S)-2-methylbutyryl)oxy)-1,2,6,7,8,8a-hexahydro-1-naphthyl)heptanoic acid', '(3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(((2S)-2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid', '3beta-Hydroxycompactin', 'KS-5015', 'PRAVASTATIN [VANDF]', 'SCHEMBL1117', 'PRAVASTATIN [WHO-DD]', 'BIDD:GT0773', 'PRAVASTATIN [EMA EPAR]', 'DTXCID003498', 'GTPL2953', 'BDBM20688', 'TUZYXOIXSAXUGO-PZAWKZKUSA-N', 'HMS3715P11', 'HY-B0165', '1,4-Butanedisulfonicaciddisodiumsalt', 'LMFA05000695', 's5713', 'AKOS015895229', 'CCG-221195', 'DB00175', 'NCGC00188962-01', 'NCGC00188962-02', '1,2,6,7,8,8a-hexahydro-beta,delta,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (1S-(1alpha(betaS*,deltaS*),2alpha,6alpha,8beta(R*),8aalpha))-1-Naphthaleneheptanoic acid', 'NS00000420', 'C01844', 'D08410', 'H12037', 'EN300-6481366', 'A840039', 'SR-01000781259', 'Q1240093', 'SR-01000781259-2', 'BRD-K60511616-236-01-4', 'BRD-K60511616-236-02-2', 'BRD-K60511616-236-08-9', '(1S-(1alpha(betaS*,deltaS*),2alpha,6alpha,8beta(R*),8aalpha))-1,2,6,7,8,8a-Hexahydro-beta,!d,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1-naphthaleneheptanoic Acid', '(3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-((S)-2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid', '(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-.beta.,.delta.,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-, (.beta.R,.delta,R,1S,2S,6S,8S,8aR)-', 'PRAVASTATIN SODIUM', '81131-70-6', 'Mevalotin', 'Selektine', 'Elisor', 'Pravaselect', 'Lipostat', 'Pravastatin Sodium Salt', 'Eptastatin sodium', 'CS-514', 'Dehypotin protect', 'Pravastatin (sodium)', 'CHEBI:8361', 'DTXSID6047525', 'SQ-31000', 'SQ-31,000', '3M8608UQ61', 'NSC-759253', 'Bristacol', 'DTXCID4027525', 'Lipemol', 'Pravacol', 'Pravasin', 'Pravastatin (sodium) (Standard)', 'Aplactin', 'Lipidal', 'Liprevil', 'Pralidon', 'Pravasine', 'Sanaprav', 'Selipran', 'Vasen', 'Epastatin sodium', 'MFCD00887601', 'PRAVIGARD PAC COMPONENT PRAVASTATIN SODIUM', 'sodium;(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate', 'PRAVASTATIN SODIUM COMPONENT OF PRAVIGARD PAC', 'Liplat', 'Vasten', 'PRAVASTATIN SODIUM (MART.)', 'PRAVASTATIN SODIUM [MART.]', 'PRAVASTATIN SODIUM (USP-RS)', 'PRAVASTATIN SODIUM [USP-RS]', 'Pravastatin, Sodium Salt', 'PRAVASTATIN SODIUM (EP MONOGRAPH)', 'PRAVASTATIN SODIUM [EP MONOGRAPH]', '(3R,5R)-3,5-Dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(((S)-2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid, sodium salt', 'PRAVASTATIN SODIUM (USP MONOGRAPH)', 'PRAVASTATIN SODIUM [USP MONOGRAPH]', 'CAS-81131-70-6', 'Pravastatin Natrium Mayrho Fer', 'SQ 31000', '3-beta-Hydroxycompactin sodium salt', 'DRG-0319', 'Sodium Salt, Pravastatin', 'Pravatatin', 'CHEMBL690', 'UNII-3M8608UQ61', 'CRES Pravastatin', 'Pravachol (TN)', 'NCGC00095183-01', 'sodium (3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(((2S)-2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate', 'sodium (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate', 'Pravastatin sodium [USAN:USP:JAN]', 'Pravastatinsodium,(S)', 'CS-514 Sodium', 'Pravastatin sodium- Bio-X', 'SCHEMBL3013', 'Sodium (+)-(betaR,deltaR,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-hexahydro-beta,delta,6,8-tetrahydroxy-2-methyl-1-naphthaleneheptanoate, 8-((2S)-2-methylbutyrate)', 'HY-B0165AR', 'PRAVASTATIN SODIUM [MI]', 'PRAVASTATIN SODIUM [JAN]', 'HY-B0165A', 'Pravastatin sodium (JP17/USP)', 'PRAVASTATIN SODIUM [USAN]', 'HMS2051P05', 'HMS3268L20', 'HMS3413E20', 'PRAVASTATIN SODIUM [VANDF]', 'hexahydronaphthalen-1-yl)heptanoate', 'AMY40517', 'PRAVASTATIN SODIUM [WHO-DD]', 'Tox21_111474', 'Tox21_300270', 's3036', 'AKOS015896504', 'AKOS015964902', 'CCG-100926', 'CS-2003', 'NC00176', 'NSC 759253', 'PRAVASTATIN SODIUM [ORANGE BOOK]', 'NCGC00092370-01', 'NCGC00254232-01', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-2-methyl-8-(2-methyl-1-oxobutoxy)-beta,delta,6-trihydroxy-, monosodium salt, (1S-(1-alpha(beta-S*,delta-S*),2-alpha,6-alpha,8-beta(R*),8a-alpha))-', '1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, monosodium salt, (1S-(1alpha(betaS*,deltaS*),2alpha,6alpha,8beta(R*),8aalpha))-', 'BP164292', 'CS-0694887', 'P1796', 'D00893', 'Q27108059', 'Pravastatin sodium salt hydrate, >=98% (HPLC), powder', '2-methyl-8-((S)-2-methylbutanoyloxy)-1,2,6,7,8,8a-', 'sodium (3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-', '(?R,?R,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-?,?,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1-naphthaleneheptanoic acid monosodium salt', '(3R,5R)-3,5-Dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(((S)-2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoicacid,sodiumsalt', '1-NAPHTHALENEHEPTANOIC ACID, 1,2,6,7,8,8A-HEXAHYDRO-.BETA.,D,6-TRIHYDROXY-2-METHYL-8-(2-METHYL-1-OXOBUTOXY)-, MONOSODIUM SALT, (1S-(1.ALPHA.(.BETA.S*,DS*),2.ALPHA.,6.ALPHA.,8.BETA.(R*),8A.ALPHA.))-', '1-NAPHTHALENEHEPTANOIC ACID, 1,2,6,7,8,8A-HEXAHYDRO-beta,D,6-TRIHYDROXY-2-METHYL-8-(2-METHYL-1-OXOBUTOXY)-, MONOSODIUM SALT, (1S-(1alpha(betaS*,DS*),2alpha,6alpha,8beta(R*),8Aalpha))-', 'Monosodium (3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-((2S)-2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate', 'SODIUM (+)-(.BETA.R,DR,1S,2S,6S,8S,8AR)-1,2,6,7,8,8A-HEXAHYDRO-.BETA.,D,6,8-TETRAHYDROXY-2-METHYL-1-NAPHTHALENEHEPTANOATE, 8-((2S)-2-METHYLBUTYRATE)', 'SODIUM (+)-(betaR,DR,1S,2S,6S,8S,8AR)-1,2,6,7,8,8A-HEXAHYDRO-beta,D,6,8-TETRAHYDROXY-2-METHYL-1-NAPHTHALENEHEPTANOATE, 8-((2S)-2-METHYLBUTYRATE)', 'sodium (3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-((S)-2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate', 'pravastatin', 'Pravastatin (sodium)', '81131-70-6']	424.246103	2.4404000000000003	negative	mcedrug	pluskal_fda_drugs_5005_D4_id
ULXXDDBFHOBEHA-CWDCEQMOSA-N	ULXXDDBFHOBEHA	CN(C)CC=CC(=O)Nc1c(OC2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	Afatinib	['Afatinib', '439081-18-2', '850140-72-6', 'Tovok', 'BIBW2992', 'Tomtovok', 'BIBW 2992', 'BIBW-2992', 'Afatinib (BIBW2992)', '(S,E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'Afatinib, Free Base', 'afatinibum', 'BIBW2992 (Tovok)', 'Afatinib free base', '(E/Z)-Afatinib', 'NSC-750691', 'UNII-41UD74L59M', '(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'CHEBI:61390', '41UD74L59M', 'N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-Butenamide', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', 'CHEMBL1173655', 'DTXSID20893451', '850140-72-6 (free base)', 'NSC750691', '(2E)-N-(4-(3-chloro-4-fluoroanilino)-7-(((3S)-oxolan-3-yl)oxy)quinoxazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', '(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide', 'S1011', 'AFATINIB (MART.)', 'AFATINIB [MART.]', '(S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-, (2E)-', '(S,E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide.', '2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)-', 'Afatinib [USAN]', 'Afatinib [USAN:INN]', 'MFCD12407405', 'Afatinib- Bio-X', 'Afatinib E-Isomer', '(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((3S)-tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl)-amide', '(E)-4-Dimethylamino-but-2-enoic acid-[4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl]-amide', 'BIBW2992,Afatinib', 'Afatinib (USAN/INN)', 'AFATINIB [INN]', 'AFATINIB [MI]', 'AFATINIB [VANDF]', 'AFATINIB [WHO-DD]', 'MLS006010000', 'EX-A065A', 'GTPL5667', 'CHEBI:94698', 'EX-A065', 'L01XE13', 'ULXXDDBFHOBEHA-CWDCEQMOSA-N', 'BCPP000338', 'DTXCID301323466', 'BCP01779', 'BDBM50322823', 'HY-10261B', 'NSC799327', 'Afatinib(cis-trans isomerismtautomers)', 'AKOS015850681', 'AKOS015904219', 'AKOS025149636', 'BCP9000407', 'CCG-264776', 'DB08916', 'EX-8656', 'NSC-799327', 'NCGC00185000-01', '(2e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3s)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-2-butenamide', '(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide', '2-butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)- 6-quinazolinyl)-4-(dimethylamino)-, (2E)-', 'AC-26079', 'AC-27018', 'AM808098', 'AS-80916', 'BA164141', 'DS-14172', 'SMR004701084', 'CS-0020030', 'NS00077621', 'SW219248-1', 'A15572', 'D09724', 'AB01565886_02', 'EN300-6487482', 'EN300-19625328', 'SR-01000941576', 'J-500781', 'J-502300', 'Q4688818', 'SR-01000941576-1', 'BRD-K66175015-001-01-7', 'Z2568727518', '(E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6yl)-amide', '(R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', 'Afatinib', 'Afatinib', '850140-72-6']	485.162996	2.357240000000001	both	mcedrug	pluskal_fda_drugs_5005_D5_id
OXDDDHGGRFRLEE-UHFFFAOYSA-N	OXDDDHGGRFRLEE	O=C(CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F	O=C(CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F	Afoxolaner	['Afoxolaner', '1093861-60-9', 'UNII-02L07H6D0U', 'Afoxolaner [USAN]', 'NEXGARD', '02L07H6D0U', '4-(5-(3-Chloro-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-1-naphthamide', '4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-n-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-1-naphthalenecarboxamide', 'DTXSID50148921', 'Afoxolaner (USAN)', 'NEXGARD SPECTRA CONPONENT AFOXOLANER', 'AFOXOLANER CONPONENT OF NEXGARD SPECTRA', '4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide', 'AFOXOLANER (EMA EPAR VETERINARY)', 'AFOXOLANER [EMA EPAR VETERINARY]', '1-Naphthalenecarboxamide, 4-(5-(3-chloro-5-(trifluoromethyl)phenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-', 'Afoxolaner [USAN:INN]', 'afoxolanerum', '4-[5-[3-Chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-1-naphthalenecarboxamide; 4-[5-(3-chloro-5-trifluoromethylphenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-naphthalene-1-carboxylic acid [(2,2,2-trifluoroethylcarbamoyl)-methyl]-amide; Afoxolaner; Nexgard', 'AFOXOLANER [MI]', 'AFOXOLANER [INN]', 'SCHEMBL119580', 'AFOXOLANER [GREEN BOOK]', 'CHEMBL2219412', 'DTXCID5071412', 'BCP21108', 'EX-A3267', 'AKOS040740686', 'Afoxolaner 100 microg/mL in Acetonitrile', 'HY-16974', 'MS-30823', 'CS-0013215', 'D10361', 'G15956', 'Q21051346', '1-NAPHTHALENECARBOXAMIDE, 4-(5-(3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDRO-5- (TRIFLUOROMETHYL)-3-ISOXAZOLYL)-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL)-', '4-(5-(3-chloro-5-(trifluoromethyl)-phenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl-1-naphthalenecarboxamide', '4-(5-(3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDROISOXAZOL-3-YL(-N- (2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL(NAPHTHALENE-1-CARBOXAMIDE', '4-(5-(3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDROISOXAZOL-3-YL(-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL(NAPHTHALENE-1-CARBOXAMIDE', '4-(5-(3-Chloro-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)naphthalene-1-carboxamide', 'Afoxolaner', 'Afoxolaner', '1093861-60-9']	625.081473	5.855240000000003	both	mcedrug	pluskal_fda_drugs_5005_D5_id
NNYBQONXHNTVIJ-UHFFFAOYSA-N	NNYBQONXHNTVIJ	CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1	CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1	etodolac	['etodolac', '41340-25-4', 'Etodolic acid', 'Lodine', 'Ultradol', 'Lodine XL', 'Edolan', 'AY-24236', 'Etodolaco', 'Etodolacum', 'Ramodar', 'Tedolan', 'Zedolac', 'rac-Etodolac', 'AY-24,236', 'Eccoxolac', 'Flancox', 'Napilac', 'Lodin xl', 'AY 24236', 'Etodolacum [INN-Latin]', 'Etodolaco [INN-Spanish]', '(rs)-etodolic acid', '2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid', 'CCRIS 3923', '1,3,4,9-Tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid', '1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid', '1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid', 'Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-', 'NSC 282126', 'NSC-282126', 'CHEBI:4909', 'DTXSID9020615', 'Pyrano(3,4-b)indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-', 'NIH-9918', 'NSC282126', 'UNII-2M36281008', 'CHEMBL622', '2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid', '2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid', '(+/-)-ETODOLAC', 'DTXCID30615', 'AY-24-236', 'MLS000028474', 'Etodolac [USAN:USP:INN:BAN]', '(+-)-1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid', '(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid', '(1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid', 'MFCD00133313', '2M36281008', 'SMR000058443', 'Etodolacum (INN-Latin)', 'Etodolaco (INN-Spanish)', 'ETODOLAC (MART.)', 'ETODOLAC [MART.]', 'Pyrano(3,4-b)indole-1-acetic acid, 1,3,4,9-tetrahydro-1,8-diethyl-', 'ETODOLAC (USP-RS)', 'ETODOLAC [USP-RS]', '(+/-)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid', '(RS)-2-(1,8-Diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid', 'ETODOLAC (EP MONOGRAPH)', 'ETODOLAC [EP MONOGRAPH]', 'ETODOLAC (USP MONOGRAPH)', 'ETODOLAC [USP MONOGRAPH]', 'Etodolac (USAN:USP:INN:BAN)', 'Hypen', '1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid', '1,8-DIETHYL-1,3,4,9-TETRAHYDROPYRANO(3,4-B)INDOL-1-ACETIC ACID', 'PYRANO(3,4-B)INDOLE-1-ACETIC ACID, 1,8-DIETHYL-1,3,4,9-TETRAHYDRO-(+/-)-', 'SR-01000000100', 'Etodolsaure', 'Etogesic', 'Osteluc', 'etodolac o', 'EtodolacER', '1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-ylacetic acid', 'Etodlic Acid', 'EtoGesic Tablets', '(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano(3,4-b)indol-1-yl)-acetic acid', '(1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-yl)acetic acid', 'Lodine SR', 'RAK-591', 'Etodolac- Bio-X', 'NCGC00016849-01', 'Etodolac,(S)', 'Prestwick_209', 'CAS-41340-25-4', 'Lodine (TN)', 'Etodolac Assay Standard', 'Spectrum_001244', 'ETODOLAC [USAN]', 'ETODOLAC [INN]', 'ETODOLAC [JAN]', 'ETODOLAC [MI]', 'ETODOLAC [VANDF]', 'Opera_ID_1774', 'Prestwick0_000231', 'Prestwick1_000231', 'Prestwick2_000231', 'Prestwick3_000231', 'Spectrum2_001387', 'Spectrum3_001429', 'Spectrum4_000410', 'Spectrum5_001347', 'ETODOLAC [WHO-DD]', 'SCHEMBL3903', 'Lopac0_000479', 'BSPBio_000301', 'BSPBio_003138', 'KBioGR_000680', 'KBioSS_001724', 'MLS001077315', 'MLS006011566', 'DivK1c_000147', 'ETODOLAC [GREEN BOOK]', 'SPECTRUM1501005', 'Etodolac (JP17/USP/INN)', 'SPBio_001374', 'SPBio_002222', 'ETODOLAC [ORANGE BOOK]', 'BPBio1_000333', 'GTPL7185', 'Etodolac for peak identification', 'HMS500H09', 'KBio1_000147', 'KBio2_001724', 'KBio2_004292', 'KBio2_006860', 'KBio3_002358', 'M01AB08', 'NINDS_000147', 'HMS1568P03', 'HMS1921B09', 'HMS2092O20', 'HMS2095P03', 'HMS2231D04', 'HMS3259P10', 'HMS3261O20', 'HMS3374G09', 'HMS3712P03', 'Pharmakon1600-01501005', 'BCP28411', 'Etogesic Sterile Injectable Solution', 'Tox21_110644', 'Tox21_202218', 'Tox21_500479', '1,8-diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indole-1-acetic acid', 'BDBM50016799', 'CCG-39005', 'NSC757821', 'AKOS015838610', 'Pyrano(3,4-b)indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-(+-)-', 'Tox21_110644_1', 'AC-4231', 'CS-0832', 'DB00749', 'LP00479', 'NC00718', 'NSC-757821', 'SDCCGSBI-0050463.P004', 'IDI1_000147', 'NCGC00015399-03', 'NCGC00015399-04', 'NCGC00015399-05', 'NCGC00015399-06', 'NCGC00015399-07', 'NCGC00015399-08', 'NCGC00015399-09', 'NCGC00015399-11', 'NCGC00015399-12', 'NCGC00015399-13', 'NCGC00015399-15', 'NCGC00015399-16', 'NCGC00015399-26', 'NCGC00015399-27', 'NCGC00089769-02', 'NCGC00089769-03', 'NCGC00089769-04', 'NCGC00089769-05', 'NCGC00089769-06', 'NCGC00089769-07', 'NCGC00259767-01', 'NCGC00261164-01', 'BR164431', 'HY-76251', 'SY057989', 'SBI-0050463.P003', 'AB00052194', 'E0858', 'EU-0100479', 'NS00010209', 'C06991', 'D00315', 'E 0516', 'EN300-119494', 'Pyrano[3, 1,8-diethyl-1,3,4,9-tetrahydro-', 'AB00052194_17', 'Q-201099', 'Q2465218', 'SR-01000000100-2', 'SR-01000000100-4', 'SR-01000000100-7', 'BRD-A74667430-001-05-3', 'BRD-A74667430-001-15-2', '1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid', 'Etodolac, European Pharmacopoeia (EP) Reference Standard', 'F2173-0681', 'Z1521549186', 'Etodolac, United States Pharmacopeia (USP) Reference Standard', '1,8-Diethyl-1,3,4,9-tetrahydropyranol[3,4-b]indole-1-acetic acid', 'Pyrano(3,4,b)indole-1-acetic acid, 1,3,4,9-tetrahydro-1,8-diethyl-', '2-((1RS)-1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indol-1-yl)acetic acid', 'AY 24,236; AY 24236;AY-24,236; AY-24236; AY24,236; AY24236', 'Etodolac for peak identification, European Pharmacopoeia (EP) Reference Standard', 'etodolac', 'Etodolac', '41340-25-4']	287.152144	2.7904500000000008	both	mcedrug	pluskal_fda_drugs_5005_D5_id
KYLIZBIRMBGUOP-UHFFFAOYSA-N	KYLIZBIRMBGUOP	COc1ccc(-c2cc(=S)ss2)cc1	COc1ccc(-c2cc(=S)ss2)cc1	Anethole trithione	['Anethole trithione', '532-11-6', 'anetholtrithion', '5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione', 'Sulfarlem', 'Tiopropen', 'Trithioanethole', 'Felviten', 'Heporal', 'Mucinol', 'Sulfogal', 'Tiotrifar', '3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)-', '5-(4-methoxyphenyl)dithiole-3-thione', 'Anetholtrithion [JAN]', 'SKF 1717', '3-(p-Methoxyphenyl)trithione', 'Trithio-(p-methoxyphenyl)propene', '3H-1,2-DITHIOLE-3-THIONE, 5-(p-METHOXYPHENYL)-', '5-(p-Methoxyphenyl)-3H-1,2-dithiole-3-thione', 'MFCD00129751', 'OP2113', 'Halpen', 'OP-2113', '5-(p-Methoxyphenyl)-1,2-dithiocyclopenten-3-thione', 'QUY32964DJ', '5-(4-methoxyphenyl)-1,2-dithiole-3-thione', 'DTXSID9046651', 'Anetholtrithion (JAN)', 'NCGC00167471-01', 'Bilitherap', 'Sulfralem', 'DTXCID7026651', 'C10H8OS3', 'Trithio', 'Anetholetrithione', 'CAS-532-11-6', 'CCRIS 6289', '3-(p-anisyl)trithione', 'SR-05000001483', 'EINECS 208-528-5', 'BRN 0158393', 'UNII-QUY32964DJ', 'Sufralem', 'Athenentol (TN)', 'Anetholdithiolthione', 'Anethole (trithione)', 'Anethol Trithione,(S)', '5-19-05-00546 (Beilstein Handbook Reference)', 'MLS004774038', 'SCHEMBL225654', 'CHEMBL178862', 'ANETHOLE TRITHIONE [MI]', 'CHEBI:31221', 'KYLIZBIRMBGUOP-UHFFFAOYSA-N', 'HMS2089N08', 'HMS3715D09', 'ANETHOLE TRITHIONE [MART.]', 'ANETHOLE TRITHIONE [WHO-DD]', 'BCP13800', 'HY-B1223', 'Tox21_112475', 'BDBM50597993', 's4744', 'AKOS015920023', 'Tox21_112475_1', 'CCG-207967', 'CS-4781', 'DB13853', 'GS-3613', 'NCGC00167471-02', 'SMR001550561', 'SY046610', 'CIS-9,10-METHYLENEHEXADECANOICACID', '5-(p-methoxyphenyl)-1,2-dithiole-3-thione', 'FT-0602845', 'NS00002237', 'D01584', '5-(p-methoxyphenyl)-1,2-dithiol-3(3h)-thione', 'AB01275477-01', 'EN300-8663238', 'A829446', 'Q4761739', 'SR-05000001483-1', 'SR-05000001483-2', 'W-105762', 'ANETHOLTRITHION, Anethole-trithione (Anetholtrithion)', 'Anethole trithione', 'Anethole trithione', '532-11-6']	239.973728	3.3722600000000016	missing	mcedrug	pluskal_fda_drugs_5005_D5_id
NOOLISFMXDJSKH-UHFFFAOYSA-N	NOOLISFMXDJSKH	CC1CCC(C(C)C)C(O)C1	CC1CCC(C(C)C)C(O)C1	MENTHOL	"['MENTHOL', 'dl-Menthol', '1490-04-6', '2-Isopropyl-5-methylcyclohexanol', '15356-70-4', '89-78-1', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-', 'Menthyl alcohol', 'p-Menthan-3-ol', 'Mentholum', 'Caswell No. 540', 'Mineral ice', 'Hexahydrothymol', '5-methyl-2-propan-2-ylcyclohexan-1-ol', '3-Hydroxy-p-menthane', 'CCRIS 9231', '(+/-)-Menthol', 'EINECS 216-074-4', 'Neomenthol', 'Menthol [USP]', 'EPA Pesticide Chemical Code 051601', 'rac-Menthol', 'HSDB 593', 'DTXSID8029650', 'AI3-08161', 'Therapeutic mineral ice', 'Menthol, dl-', '5-Methyl-2-(1-methylethyl)cyclohexanol', '2-Isopropyl-5-methylcyclohexan-1-ol', ""Fisherman's friend lozenges"", 'DTXCID30805', '5-methyl-2-(propan-2-yl)cyclohexan-1-ol', 'CHEBI:25187', '(1R,2S,5R)-Menthol', 'EC 216-074-4', 'Menthol (USP)', 'MFCD00001484', '(1S, 2S, 5R)-(+)-Neomenthol', '491-01-0', 'Menthol 1000 microg/mL in Acetonitrile', 'Racemic menthol', 'FEMA No. 2665', '3-p-Menthanol', 'Menthol, cis-1,3,trans-1,4-', 'MEGGEZONE', 'MFCD00062983', '491-02-1', 'DL-ISOMENTHOL', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-', '3-p-Menthol', '(+/-)-p-Menthan-3-ol', 'CAS-1490-04-6', 'Robitussin Cough Drops', '(1R,2R,5R)-Isomenthol', 'UNII-L7T10EIP3A', '(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol', '5-Methyl-2-(1-methylethyl)-cyclohexanol', 'Menthol racemate', 'MFCD00062980', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-', '2-Isopropyl-5-methyl-cyclohexanol', '(-)menthol', 'NCGC00159382-02', '(-) menthol', '4-Isopropyl-1-methylcyclohexan-3-ol', 'BOHENAO', 'Menthol, 99%', 'dl-Menthol (JP17)', '1-methyl-4-isopropyl-3-hydroxycyclohexane', 'MENTHOL (II)', 'MENTHOL (MART.)', 'MENTHOL, UNSPECIFIED', 'SCHEMBL4612', 'L7T10EIP3A', 'Menthol, (.+/-.)-', 'Menthol, puriss., 99.0%', 'CHEMBL256087', 'DL-Menthol, analytical standard', 'MENTHOL (USP MONOGRAPH)', 'LEVOMENTHOL OR RACEMENTHOL', 'MENTHOL, UNSPECIFIED FORM', 'SALONPAS COMPONENT MENTHOL', 'AMY3077', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.beta.,5.beta.)]-', ""Fisherman's friend lozenges (TN)"", 'BDBM248162', 'HMS3744K19', '2-Isopropyl-5-methylcyclohexanol #', 'BCP27552', 'BCP31841', 'CS-M3737', 'HY-N1369', 'menthol crystals; 15356-70-4', 'MENTHOL COMPONENT OF SALONPAS', 'Tox21_200010', 'Tox21_303464', '1-Methyl-4-isopropyl-3-cyclohexanol', 'DL-Menthol, >=95%, FCC, FG', '( inverted exclamation markA)-Menthol', 'AKOS000119740', 'AKOS016843634', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.alpha.,5.beta.)-', 'AM81446', 'SB35230', 'SB44308', 'SB44857', '(2R)-2-isopropyl-5-methyl-cyclohexanol', 'Menthol, SAJ special grade, >=98.0%', 'NCGC00159382-03', 'NCGC00159382-04', 'NCGC00159382-05', 'NCGC00159382-06', 'NCGC00257403-01', 'NCGC00257564-01', '1ST40117', 'HY-75161', 'SY004225', 'SY010603', 'SY073200', 'SY157908', 'VS-02042', 'Levomenthol; D-(-)-Menthol; (-)-Menthol', 'CS-0016777', 'FT-0600039', 'FT-0604399', 'FT-0604426', 'FT-0604430', 'FT-0620596', 'FT-0625488', 'FT-0695077', 'FT-0695078', 'FT-0695079', 'M0321', 'NS00001027', 'EN300-19914', 'LEVOROTATORY-MENTHOL OR RACEMIC-MENTHOL', '(+/-)-Menthol, racemic, >=98.0% (GC)', '2-Isopropy-5-methylcyclohexanol-1,2,6,6-d4', 'D04849', 'D04918', 'E80543', '(1S,2R,5R)-2-isopropyl-5-methyl-cyclohexanol', 'A808833', 'A809442', 'J-500418', 'Q27109870', 'Menthol-plus it inverted exclamation markas 3 isomers-1,2,6,6-d4', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-(.+/-.)-', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1R-(1.alpha.,2.alpha.,5.beta.)]-', 'L-Menthol; (-)-Menthol; Levomenthol; Menthomenthol;2-isopropyl-5-methyl-cyclohexanol;Menthol', 'MENTHOL', 'Menthol', '1490-04-6']"	156.151415	2.4395000000000007	missing	mcedrug	pluskal_fda_drugs_5005_D5_id
OCINXEZVIIVXFU-UHFFFAOYSA-N	OCINXEZVIIVXFU	Cc1c(Oc2ccc(SC(F)(F)F)cc2)ccc(-n2c(=O)[nH]c(=O)n(C)c2=O)c1	Cc1c(Oc2ccc(SC(F)(F)F)cc2)ccc(-n2c(=O)[nH]c(=O)n(C)c2=O)c1	Toltrazuril	['Toltrazuril', '69004-03-1', 'Baycox', 'Toltrazurilo', 'Toltrazurilum', 'bay vi 9142', 'Bay-i 9142', 'Toltrazurilum [Latin]', '1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione', 'QVZ3IAR3JS', 'UNII-QVZ3IAR3JS', 'NSC-759176', 'BAY-VI-9142', 'MFCD00867201', '1-Methyl-3-(3-methyl-4-(4-((trifluoromethyl)thio)phenoxy)phenyl)-1,3,5-triazinane-2,4,6-trione', 'DTXSID90219063', 'PROCOX COMPONENT TOLTRAZURIL', 'TOLTRAZURIL COMPONENT OF PROCOX', 'NSC 759176', '1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-(3-methyl-4-(4-((trifluoromethyl)thio)phenoxy)phenyl)-', 'Toltrazurilum (Latin)', 'TOLTRAZURIL (MART.)', 'TOLTRAZURIL [MART.]', '1-Methyl-3-{3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1H,3H,5H)-trione', 'Toltrazurilo [Spanish]', 'TOLTRAZURIL (EMA EPAR VETERINARY)', 'TOLTRAZURIL [EMA EPAR VETERINARY]', '1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-', '1-methyl-3-{3-methyl-4-(4-(trifluoromethylthio)phenoxy)phenyl}-1,3,5-triazine-2,4,6(1h,3h,5h)-trione', 'SR-05000001740', 'Toltrazuril [USAN:INN:BAN]', 'Toltrazuril;', '1-methyl-3-(3-methyl-4-(4-(trifluoromethylthio)phenoxy)phenyl)-1,3,5-triazinane-2,4,6-trione', '1-methyl-3-[3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione', '1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione', 'TOLTRAZURIL [MI]', 'TOLTRAZURIL [INN]', 'Toltrazuril (USAN/INN)', 'TOLTRAZURIL [USAN]', '1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione', 'MLS006010653', 'SCHEMBL248912', 'CHEMBL2104931', 'CHEBI:93130', 'DTXCID10141554', 'HMS2090D08', 'HMS3652O21', 'HMS3715K22', 'Pharmakon1600-01505681', 'AMY37048', 'BCP11761', 'HY-B0175', 'AC-792', 'DL-522', 'NSC759176', 's4044', 'AKOS015889482', 'CCG-213509', 'CS-2051', 'DS-3379', 'NCGC00263905-02', 'NCGC00263905-04', 'SMR000857261', 'SY067292', 'SBI-0206811.P001', 'NS00002614', 'SW199566-2', 'C76180', 'D06187', 'AB01563104_01', 'AB01563104_02', 'Toltrazuril, VETRANAL(TM), analytical standard', 'A836306', 'Q1470932', 'SR-05000001740-1', 'SR-05000001740-2', 'BRD-K64514229-001-01-1', '1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,?1-methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-', '1-Methyl-3-[3-Methyl-4-[4[(trifluoromethyl)thio]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione', 'Toltrazuril', 'Toltrazuril', '69004-03-1']	425.065712	4.359240000000002	negative	mcedrug	pluskal_fda_drugs_5005_D5_id
QZUDBNBUXVUHMW-UHFFFAOYSA-N	QZUDBNBUXVUHMW	CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1	CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1	clozapine	['clozapine', '5786-21-0', 'Leponex', 'Clozapin', 'Fazaclo', 'CLOZARIL', 'Clorazil', 'Iprox', 'Clozapinum', 'Clozapina', 'Fazaclo ODT', 'HF 1854', 'HF-1854', 'Versacloz', 'W-801', 'Clozapinum [INN-Latin]', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine', 'Clozapina [INN-Spanish]', 'Clozapine (Clozaril)', '8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', 'CCRIS 9171', 'HSDB 6478', 'UNII-J60AR2IKIC', 'J60AR2IKIC', 'Clozapine (udl)', 'Clozapine (ivax)', 'Clozapine (teva)', 'LX 100-129', 'EINECS 227-313-7', 'Clozapine (mylan)', '5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-', 'Clozapine (caraco)', 'Clozapine (fazaclo)', 'NSC-757429', 'BRN 0764984', 'CHEBI:3766', 'Clozapine (versacloz)', 'DTXSID5022855', '5H-Dibenzo(b,e)(1,4)diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine', 'CHEMBL42', 'MFCD00153785', '3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine', 'MLS000028472', 'DTXCID302855', 'Asaleptin', 'Lepotex', 'Clozapine [USAN:USP:INN:BAN]', '3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine', '8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]-diazepine', 'NSC 757429', 'NCGC00015254-12', 'SMR000058365', 'CAS-5786-21-0', 'Clozapinum (INN-Latin)', 'Clozapina (INN-Spanish)', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', 'CLOZAPINE (MART.)', 'CLOZAPINE [MART.]', 'CLOZAPINE (USP-RS)', 'CLOZAPINE [USP-RS]', 'CLOZAPINE (EP MONOGRAPH)', 'CLOZAPINE [EP MONOGRAPH]', 'CLOZAPINE (USP MONOGRAPH)', 'CLOZAPINE [USP MONOGRAPH]', 'Azaleptine', 'Clozapine (USAN:USP:INN:BAN)', 'Clozaril (TN)', '1333667-72-3', 'SR-01000000096', 'Clozapine (JAN/USP/INN)', '8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo(b,e)(1,4)diazepine', 'Clozapine, solid', 'LEX-123', 'Prestwick_693', 'Clozapinum (Latin)', 'Clozapine - Bio-X', 'KS-1166', 'Spectrum_000139', 'Tocris-0444', 'CPD000058365', 'CLOZAPINE [INN]', 'CLOZAPINE [JAN]', 'Opera_ID_482', 'CLOZAPINE [MI]', 'CLOZAPINE [HSDB]', 'CLOZAPINE [USAN]', 'Prestwick0_000350', 'Prestwick1_000350', 'Spectrum2_000919', 'Spectrum3_001828', 'Spectrum4_000898', 'CLOZAPINE [VANDF]', 'Lopac-C-6305', 'GTPL38', 'C 6305', 'CLOZAPINE [WHO-DD]', 'SCHEMBL8397', 'REGID_for_CID_2818', 'SCHEMBL33323', 'KBioGR_000310', 'KBioGR_001336', 'KBioSS_000310', 'KBioSS_000599', 'MLS001077282', 'DivK1c_000343', 'SPECTRUM1500685', 'SPBio_000798', 'SPBio_002340', 'Clozapine, 1mg/ml in Methanol', 'CLOZAPINE [ORANGE BOOK]', 'PS04 - Clozapine/Norclozapine', 'BDBM22869', 'CHEBI:92657', 'Clozapine for peak identification', 'HMS501B05', 'KBio1_000343', 'KBio2_000310', 'KBio2_000599', 'KBio2_002878', 'KBio2_003167', 'KBio2_005446', 'KBio2_005735', 'KBio3_000619', 'KBio3_000620', 'KBio3_002979', 'CLOZAPINE (UDL) [VANDF]', 'N05AH02', 'CLOZAPINE (IVAX) [VANDF]', 'CLOZAPINE (TEVA) [VANDF]', 'NINDS_000343', 'Bio1_000436', 'Bio1_000925', 'Bio1_001414', 'Bio2_000310', 'Bio2_000790', 'DTXSID401020663', 'HMS1361P12', 'HMS1569E21', 'HMS1791P12', 'HMS1921C16', 'HMS1989P12', 'HMS2089L13', 'HMS2092I16', 'HMS2096E21', 'HMS2235E19', 'HMS3259J17', 'HMS3260H14', 'HMS3266A10', 'HMS3371H05', 'HMS3402P12', 'HMS3414F09', 'HMS3657E15', 'HMS3678F09', 'HMS3713E21', 'HMS3742K03', 'Pharmakon1600-01500685', 'CLOZAPINE (MYLAN) [VANDF]', 'BCP25196', 'CLOZAPINE (CARACO) [VANDF]', 'CLOZAPINE (FAZACLO) [VANDF]', 'Tox21_110113', 'Tox21_500276', 'BDBM50001884', 'CCG-39881', 'HB1607', 'NSC757429', 's2459', 'CLOZAPINE (CLOZARIL) [VANDF]', 'Clozapine 1.0 mg/ml in Acetonitrile', '8-Chloro-11-(4-methyl)-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine', 'AKOS005064444', 'AKOS026749900', 'CLOZAPINE (VERSACLOZ) [VANDF]', 'Tox21_110113_1', 'CS-0644', 'DB00363', 'LP00276', 'NC00667', 'SDCCGSBI-0050264.P005', 'NCGC00015254-01', 'NCGC00015254-02', 'NCGC00015254-03', 'NCGC00015254-04', 'NCGC00015254-05', 'NCGC00015254-06', 'NCGC00015254-07', 'NCGC00015254-08', 'NCGC00015254-09', 'NCGC00015254-10', 'NCGC00015254-11', 'NCGC00015254-13', 'NCGC00015254-14', 'NCGC00015254-15', 'NCGC00015254-16', 'NCGC00015254-17', 'NCGC00015254-18', 'NCGC00015254-20', 'NCGC00015254-31', 'NCGC00022902-02', 'NCGC00022902-04', 'NCGC00022902-05', 'NCGC00022902-06', 'NCGC00022902-07', 'NCGC00022902-08', 'NCGC00022902-09', 'NCGC00022902-10', 'NCGC00022902-11', 'NCGC00022902-12', 'NCGC00022902-13', 'NCGC00188978-01', 'NCGC00260961-01', 'BC164328', 'HY-14539', 'SBI-0050264.P004', 'C2547', 'D-107', 'EU-0100276', 'NS00000413', 'SW220247-1', 'EN300-52510', 'C06924', 'D00283', 'H10436', 'AB00052158-13', 'AB00052158-14', 'AB00052158_15', 'AB00052158_16', 'Clozapine, drug standard, 1.0 mg/mL in methanol', 'L000195', 'L013417', 'Q221361', 'SR-01000000096-2', 'SR-01000000096-4', 'SR-01000000096-5', 'SR-01000000096-8', 'W-105432', 'BRD-K37289225-001-09-1', 'BRD-K37289225-001-23-2', 'Clozapine, British Pharmacopoeia (BP) Reference Standard', 'Z754926488', 'Clozapine, European Pharmacopoeia (EP) Reference Standard', 'Clozapine, United States Pharmacopeia (USP) Reference Standard', '8-Chloro-11-(4-methylpiperazino)-5H-dibenzo[b,e][1,4]diazepine', '(E)-8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', '3-chloro-6-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine', '8-Chloro-11-(4-methyl-1-piperazinyl)-10H-dibenzo[b,e][1,4]diazepine', '8-chloro-11-(4-methyl-piperazin-1-yl)-10H-dibenzo[b,e][1,4]diazepine', '3-Hydroxy-2-phenyl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine (Clozapine)', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine( Clozepine )', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine(Ciozapine)', '8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine(Clopazine)', 'Clozapine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'CLOZAPINE, 8-CHLORO-11-(4-METHYL-PIPERAZIN-1-YL)-5H-DIBENZO[B,E][1,4]DIAZEPINE', '6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0,3,8]pentadeca-1,3(8),4,6,10,12,14-heptaene', '6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1,3(8),4,6,10,12,14-heptaene', '6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaene', 'clozapine', 'Clozapine', '5786-21-0']	326.129824	2.526160000000001	positive	mcedrug	pluskal_fda_drugs_5005_D5_id
BOFQWVMAQOTZIW-UHFFFAOYSA-N	BOFQWVMAQOTZIW	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	Deferasirox	['Deferasirox', '201530-41-8', 'Exjade', 'ICL 670', 'ICL670A', 'ICL-670A', 'ICL670', 'Deferasiroxum', 'ICL-670', 'Jadenu', 'ICL 670A', 'Osveral', 'Deferasiroxum [INN-Latin]', 'Jadenu Sprinkle', '4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid', '4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid', 'CHEBI:49005', 'UNII-V8G4MOF2V9', '4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid', 'V8G4MOF2V9', 'CGP-72670', 'Deferasirox (Exjade)', 'DTXSID1048596', 'HSDB 7844', '1044764-54-6', 'Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-', 'DTXCID1028522', 'Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-', 'NCGC00181754-01', '4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid', 'Deferasiroxum (INN-Latin)', 'DEFERASIROX (MART.)', 'DEFERASIROX [MART.]', 'DEFERASIROX (USP-RS)', 'DEFERASIROX [USP-RS]', 'DEFERASIROX (EP MONOGRAPH)', 'DEFERASIROX [EP MONOGRAPH]', '4-[3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid', '4-{3,5-bis[(1E)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,2,4-triazolidin-1-yl}benzoic acid', 'SMR002544689', 'CAS-201530-41-8', 'Deferasorox', 'Deferasirox [USAN:INN:JAN]', 'Deferasirox oral', '4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid', 'Deferasirox [INN]', 'Exjade (TN)', 'Jadenu (TN)', 'Deferasirox, ICL670', 'DEFERASIROX [MI]', 'Deferasirox Oral Granules', 'DEFERASIROX [JAN]', 'DEFERASIROX [HSDB]', 'DEFERASIROX [USAN]', 'DEFERASIROX [VANDF]', '4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid', 'SCHEMBL61756', 'SCHEMBL62042', 'DEFERASIROX [WHO-DD]', 'MLS003915634', 'MLS006010080', 'Deferasirox (JAN/USAN/INN)', 'DEFERASIROX [EMA EPAR]', 'CHEMBL550348', 'SCHEMBL1071867', 'DEFERASIROX [ORANGE BOOK]', 'V03AC03', 'BOFQWVMAQOTZIW-UHFFFAOYSA-N', 'HMS3655A04', 'BCP05341', 'EX-A4091', 'Tox21_112926', '4-(3,5-bis-(2-hydroxyphenyl)-(1,2,4)-triazol-1-yl)benzoic acid', 'BDBM50088376', 'MFCD09751362', 'MFCD09951804', 's1712', 'AKOS015855839', 'AKOS015902587', 'AKOS025312553', 'Tox21_112926_1', 'AC-8972', 'BCP9000594', 'CCG-268337', 'CS-0901', 'DB01609', 'KE-0220', 'SB18926', 'NCGC00263572-01', 'HY-17359', 'PD087125', 'Deferasirox 100 microg/mL in Acetonitrile', 'D5905', 'FT-0601564', 'FT-0665569', 'NS00000461', 'SW219752-1', 'D03669', 'AB01565800_02', 'A814288', 'EN300-26907573', 'SR-01000931971', 'J-013060', 'Q5251502', 'SR-01000931971-2', 'F0001-2380', 'Z3041510169', '4-(3,5-Bis-(hydroxy-phenyl)-1,2,4-triazol-1-yl)-benzoic Acid', '4-[3,5-Bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]benzoic acid', '4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoicacid', '4-((3E,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid', '4-[(3Z,5E)-3,5-Bis(6-Oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid, AldrichCPR', '4-[(3z,5e)-3,5-bis(6-oxocyclohexa-2,4-dien-1ylidene)-1,2,4-triazolidin-1-yl] benzoic acid', 'JBL', 'Deferasirox (Fe3+ chelate)', 'Deferasirox Fe3+ chelate', 'CS-1166', 'HY-16564', '554435-83-5', 'Deferasirox', 'Deferasirox (Fe3+ chelate)', '554435-83-5']	373.106256	1.7811199999999996	both	mcedrug	pluskal_fda_drugs_5005_D5_id
ULTDEARCBRNRGR-UHFFFAOYSA-N	ULTDEARCBRNRGR	CCC(=O)NS(=O)(=O)c1cc(Cl)c(NC(=O)Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)cc1	CCC(=O)NS(=O)(=O)c1cc(Cl)c(NC(=O)Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)cc1	Elsulfavirine	['Elsulfavirine', '868046-19-9', 'Elsulfavirine [INN]', 'ZC4CGO0RUG', '2-fluorophenyl]acetamido}-', 'r-1206', '3-chlorobenzenesulfonyl)propanamide', 'N-((4-(2-(4-Bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl)acetamido)-3-chlorophenyl)sulfonyl)propionamide', 'N-(4-{2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-', 'Benzeneacetamide, 4-bromo-3-(3-chloro-5-cyanophenoxy)-N-(2-chloro-4-(((1-oxopropyl)amino)sulfonyl)phenyl)-2-fluoro-', 'N-(4-((2-(4-Bromo-3-(3-chloro-5-cyano-phenoxy)-2-fluoro-phenyl)acetyl)amino)-3-chloro-phenyl)sulfonylpropanamide', 'N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide', 'UNII-ZC4CGO0RUG', 'ELSULFAVIRINE [WHO-DD]', 'SCHEMBL1341521', 'CHEMBL4301163', 'AKOS040741692', 'AT14358', 'DB14929', 'MS-30842', 'HY-109056', 'CS-0031646', 'Elsulfavirine', 'Elsulfavirine', '868046-19-9']	626.943337	4.432220000000003	both	mcedrug	pluskal_fda_drugs_5005_D6_id
QBPFLULOKWLNNW-UHFFFAOYSA-N	QBPFLULOKWLNNW	O=C1c2c(C(=O)c3c1cccc3O)c(O)ccc2	O=C1c2c(C(=O)c3c1cccc3O)c(O)ccc2	danthron	['danthron', '1,8-Dihydroxyanthraquinone', '117-10-2', 'Chrysazin', 'Dantron', 'Antrapurol', 'Dorbane', 'Istizin', 'Laxanthreen', 'Diaquone', 'Laxanorm', 'Altan', '1,8-Dihydroxyanthracene-9,10-dione', 'Laxipurin', 'Zwitsalax', 'Danivac', 'Dionone', 'Duolax', 'Laxipur', '9,10-Anthracenedione, 1,8-dihydroxy-', 'danthrone', 'Prugol', 'Roydan', '1,8-Dihydroxy-9,10-anthraquinone', '1,8-Dihydroxyanthrachinon', 'Usaf nd-59', 'Dioxyanthrachinonum', 'Chrysazine', 'Dantrone', 'Dorbanex', '1,8-Dihydroxyanthra-9,10-quinone', '1,8-Dihydroxy-9,10-anthracenedione', 'Criasazin', 'Dantrona', 'Dantronum', 'LTAN', 'Anthraquinone, 1,8-dihydroxy-', '1,8-Dihydroanthraquinone', '1,8-dihydroxy-anthraquinone', 'NSC 38626', 'Dantron [INN]', 'NSC 646568', '1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione', 'Pilules Vinchy N.F.', 'NSC7210', 'MFCD00001211', 'NSC-38626', 'Z4XE6IBF3V', 'NSC-646568', 'CHEMBL53418', 'CHEBI:3682', 'DTXSID9020328', 'Pastomin', 'Bancon', 'Istan', 'component of Doxan', 'Neokutin S', 'component of Modane', 'Scatron D', 'Dantron (INN)', 'component of Doxidan', 'NSC646568', 'component of Dorbantyl', 'NCGC00091367-01', 'NCGC00091367-05', '9, 1,8-dihydroxy-', 'Anthraquinone,8-dihydroxy-', 'Dantrone [INN-French]', 'Dantronum [INN-Latin]', 'Dantrona [INN-Spanish]', 'DTXCID10328', '1,4,5,8-Tetroxyantraquinone', 'WLN: L C666 BV IVJ DQ NQ', '1,8-Dihydroxyanthrachinon [Czech]', 'Danthron [USP]', 'CAS-117-10-2', 'CCRIS 3529', 'EINECS 204-173-5', 'UNII-Z4XE6IBF3V', 'Istizine', 'Laxapur', 'AI3-38117', 'HSDB 7764', '3nsq', 'Danthron, BAN', 'Dantron, INN', 'Dorbanex (Salt/Mix)', 'Dorbantyl (Salt/Mix)', 'Spectrum_001750', 'dihyanthraquin_P41_LT', 'DANTHRON [HSDB]', 'DANTRON [IARC]', 'DANTHRON [MI]', 'DANTHRON [VANDF]', 'DANTRON [MART.]', 'Spectrum2_000603', 'Spectrum3_000650', 'Spectrum4_001682', 'Spectrum5_000324', 'dihyanthraquin_P21/n_LT', 'DANTRON [WHO-DD]', 'NCIMech_000114', '1,8-Dihydroxyanthracene-9,10-dione (Danthron)', 'dihyanthraquin_P41212_RT', 'SCHEMBL83688', 'BSPBio_002259', 'KBioGR_001944', 'KBioSS_002230', 'SPECTRUM211468', 'MLS000069608', 'Pilules Vinchy N.F. (TN)', 'DivK1c_000284', 'SPBio_000506', 'MEGxp0_001693', 'ACon1_000135', 'BDBM11316', 'HMS500O06', 'KBio1_000284', 'KBio2_002230', 'KBio2_004798', 'KBio2_007366', 'KBio3_001479', '1,8-Dihydroxyanthraquinone ,(S)', 'NINDS_000284', '1,8-Dihydroxyanthraquinone, 96%', 'HMS2091A09', 'HMS3715F08', 'Pharmakon1600-00211468', '8,9-dihydroxy-1,10-anthraquinone', 'BCP31079', 'HY-B0923', 'NSC-7210', 'NSC38626', 'Tox21_111122', 'Tox21_200986', 'CCG-35470', 'NSC755828', 's4561', 'AKOS001583216', 'Tox21_111122_1', '1,8-Dihydroxyanthra-9,10-quinone #', 'AM10629', 'CS-4392', 'DB04816', 'HS-1003', 'NSC-755828', 'IDI1_000284', 'NCGC00091367-02', 'NCGC00091367-03', 'NCGC00091367-04', 'NCGC00091367-06', 'NCGC00091367-07', 'NCGC00258539-01', '1,8-bis(oxidanyl)anthracene-9,10-dione', 'NCI60_041443', 'SMR000059018', 'SY011288', 'DITHRANOL IMPURITY B [EP IMPURITY]', 'SBI-0051330.P003', '1,8-Dihydroxy-9,10-anthracenedione, 9CI', 'D0563', 'EU-0099935', 'NS00015698', 'D07107', 'F17670', 'AB00051961_09', 'Danthron (1,8-Dihydroxyanthracene-9,10-dione)', 'EN300-1693514', 'A803710', 'SR-01000721864', 'Q5221244', 'SR-01000721864-2', 'W-108572', 'BRD-K10065684-001-02-5', 'BRD-K10065684-001-03-3', 'BRD-K10065684-001-06-6', '1,8-Dihydroxyanthraquinone, Vetec(TM) reagent grade, 96%', 'Dantron; Chrysazin;1,8-Dihydroxyanthraquinone;1,4,5,8-tetroxyantraquinone', 'CHZ', 'InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16', 'danthron', 'Danthron', '117-10-2']	240.042259	0.7295399999999999	missing	mcedrug	pluskal_fda_drugs_5005_D6_id
DREIJXJRTLTGJC-JQCLMNFQSA-N	DREIJXJRTLTGJC	NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2	NC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2	Peficitinib	['Peficitinib', '944118-01-8', 'ASP015K', 'Peficitinib free base', 'ASP-015K', 'JNJ-54781532', 'HPH1166CKX', '944118-01-8 (free base)', 'PeficitinibASP015K,JNJ-54781532', '4-(((1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl)amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', '4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', '4-((Trans-5-hydroxyadamantan-2-yl)amino)-1H-pyrrolo(2,3-b)pyridine-5-carboxamide', '4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', 'Peficitinib [USAN:INN]', 'UNII-HPH1166CKX', 'ASP 015K', '4-[(trans-5-Hydroxyadamantan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', '9T6', 'Peficitinib [USAN]', 'PEFICITINIB [INN]', 'Peficitinib (USAN/INN)', 'PEFICITINIB [WHO-DD]', 'GTPL8315', 'SCHEMBL1154418', 'SCHEMBL1154421', 'SCHEMBL4447032', 'SCHEMBL9990240', 'SCHEMBL9990248', '4-((5-hydroxy-2-adamantyl)amino)-1H-pyrrolo(2,3-b)pyridine-5-carboxamide', 'CHEMBL3137308', 'CHEMBL4536840', 'SCHEMBL17645135', 'DTXSID701111132', 'DTXSID801319101', 'AMY42225', 'BCP18465', 'BDBM50124208', 'PEFICITINIB HYDROBROMIDE [JAN]', 'CS-5393', 'DB11708', 'HY-19568', 'MS-24878', 'ASP015K; JNJ-54781532', 'NS00073757', 'D10653', 'A916728', 'Q27088288', '4-((ANTI-5-HYDROXYADAMANTAN-2-YL)AMINO)-1H-PYRROLO(2,3-B)PYRIDINE-5-CARBOXAMIDE', '1H-Pyrrolo(2,3-b)pyridine-5-carboxamide, 4-((5-hydroxytricyclo(3.3.1.13,7)dec-2-yl)amino)-, stereoisomer', '4-(((1R,2s,3S,5s,7s)-5-hydroxyadamantan-2-yl)amino)-1H-pyrrolo(2,3-b)pyridine-5-carboxamide', '944134-74-1', 'Stereoisomer of 4-[(5-hydroxytricyclo[3.3.1.13,7]dec-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', 'Peficitinib', 'Peficitinib', '944118-01-8']	326.174276	1.1495599999999997	positive	mcedrug	pluskal_fda_drugs_5005_D6_id
JJCFRYNCJDLXIK-UHFFFAOYSA-N	JJCFRYNCJDLXIK	CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1	CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1	CYPROHEPTADINE	"['CYPROHEPTADINE', '129-03-3', 'Periactin', 'Eiproheptadine', 'Periactinol', 'Dronactin', 'Ciproheptadina', 'Cyproheptadinum', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine', 'Ciprovit', 'Periactine', 'Peritol', 'MK 141', '4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine', '1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine', 'Cyproheptadinum [INN-Latin]', '5-(1-Methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene', '1-Methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine', '4-(5-Dibenzo(a,d)cyclohepten-5-ylidine)-1-methylpiperidine', 'Ciproheptadina [INN-Spanish]', 'cyproheptidine', 'CCRIS 5232', 'HSDB 3048', 'EINECS 204-928-9', 'UNII-2YHB6175DO', 'BRN 1685976', '2YHB6175DO', 'CHEBI:4046', 'Cyproheptadine (INN)', 'DTXSID8022872', 'Piperidine, 4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methyl-', '4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidene', '4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine', 'CHEMBL516', 'Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-', '1-Methyl-4-(5H-dibenzo[a,d]cycloheptenylidene)piperidine', 'DTXCID702872', 'Cypoheptadine', 'Cyproheptadiene', '5-20-08-00500 (Beilstein Handbook Reference)', '1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine', 'NCGC00015252-08', '41354-29-4', 'CYPROHEPTADINE [INN]', 'Cyproheptadinum (INN-Latin)', 'Ciproheptadina (INN-Spanish)', 'Cyproheptadine [INN:BAN]', '4-Dibenzo[a,d]cyclohepten-5-ylidene-1-methyl-piperidine', 'cycloheptadine', 'Ciprovit (TN)', 'CAS-129-03-3', '4-Dibenzo(a,d)cyclohepten-5-ylidene-1-methyl-piperidine', 'ciproeptadina', 'Cyproheptadin', 'Reactin', '4-(5H-dibenzo(a,d)(7)annulen-5-ylidene)-1-methylpiperidine', 'Peritol (Salt/Mix)', 'Tocris-0996', 'Prestwick0_000103', 'Prestwick1_000103', 'Prestwick2_000103', 'Prestwick3_000103', 'Lopac-C-6022', 'Biomol-NT_000131', 'CYPROHEPTADINE [MI]', 'SCHEMBL4021', '4-(5H-DIBENZO', 'Lopac0_000246', 'Oprea1_498140', 'BSPBio_000086', 'CYPROHEPTADINE [HSDB]', 'GTPL277', 'BIDD:GT0324', 'CYPROHEPTADINE [VANDF]', 'SPBio_002025', 'BPBio1_000096', 'BPBio1_000155', 'CYPROHEPTADINE [WHO-DD]', 'R06AX02', '1-METHYL-4-(5-DIBENZO', '1-METHYL-4-(5H-DIBENZO', 'HMS2090P20', 'HY-B1622', 'Tox21_110112', 'BDBM50017721', 'DL-136', 'PDSP1_001229', 'PDSP2_001213', 'AKOS004119847', 'Tox21_110112_1', 'CCG-204341', 'DB00434', 'SDCCGSBI-0050234.P003', 'NCGC00015252-01', 'NCGC00015252-02', 'NCGC00015252-03', 'NCGC00015252-04', 'NCGC00015252-05', 'NCGC00015252-06', 'NCGC00015252-07', 'NCGC00015252-09', 'NCGC00015252-10', 'NCGC00015252-12', 'NCGC00015252-13', 'NCGC00015252-26', 'NCGC00024293-02', 'NCGC00024293-04', 'NCGC00024293-05', 'CAS-969-33-5', 'VS-02784', 'SBI-0050234.P002', 'CS-0013555', 'FT-0631755', 'NS00004763', 'C06935', 'D07765', '5-(1-METHYLPIPERIDYLIDENE-4)-5H-DIBENZO', 'A915360', 'EN300-18552723', 'L001016', 'Q417884', 'BRD-K28143534-001-01-4', 'BRD-K28143534-001-03-0', 'BRD-K28143534-003-03-6', 'BRD-K28143534-003-14-3', '4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidinehydrochloride', '4-(dibenzo[[?],[?]][7]annulen-11-ylidene)-1-methyl-piperidine', ""4-(Dibenzo[1,2-A:2',1'-D][7]annulen-11-Ylidene)-1-Methyl-Piperidine"", '1-methyl-4-{tricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}piperidine', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine', 'cyproheptadine hydrochloride', '969-33-5', 'Cyproheptadine Hcl', 'Periactin hydrochloride', 'Anarexol', 'Cipractin', 'Nuran', 'Antegan', 'component of Dronactin', 'Cyproheptadine hydrochloride anhydrous', 'Contrallerg', 'Kulinet', 'Kyliver', 'Sialotin', 'Vinorex', 'Istam', 'Cyproheptadiene hydrochloride', 'Cyproheptadine (hydrochloride)', 'Periactinol hydrochloride', 'Cyproheptadine chlorhydrate', 'VUFB3511', 'EINECS 213-535-1', 'NSC 169911', 'NSC-169911', 'UNII-0S9323MCT0', 'Cyproheptadine Hydrochloride (anhydrous)', 'CHEBI:59695', 'AI3-26940', '0S9323MCT0', 'NSC-759282', 'CPD000058431', 'MLS000028462', 'DTXSID5042586', '4-(5-Dibenzo(a,e)cycloheptatrienylidene)piperidine hydrochloride', '1-Methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine hydrochloride', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine hydrochloride', 'cyproheptadine hydrochloride (anh.)', 'anhydrous cyproheptadine hydrochloride', 'Piperidine, 4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methyl-, hydrochloride', 'NSC169911', 'SMR000058431', 'Cyproheptadine (hydrochloride sesquihydrate)', '1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride', 'Periactinol (VAN)', '4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride', '4-(5H-Dibenzo[a,d]cyclohepten-5-ylidine)-methylpiperidine hydrochloride', 'Cycloheptadine hydrochloride', 'DTXSID70274175', 'CHEBI:650917', 'cyproheptadine hydrochloride hydrate', 'MFCD00012538', 'SR-01000003077', 'CYPROHEPTADINE HYDROCHLORIDE (MART.)', 'CYPROHEPTADINE HYDROCHLORIDE (USP-RS)', 'C21H21N.HCl', '4-(5-Dibenzo[a,e]cycloheptatrienylidene)piperidine hydrochloride', 'CYPROHEPTADINE HYDROCHLORIDE (EP IMPURITY)', 'CYPROHEPTADINE HYDROCHLORIDE (USP MONOGRAPH)', '1-Methyl-4-(5-dibenzo[a,e]cycloheptatrienylidene)piperidine hydrochloride', '4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride', 'Cycloheptadine HCl', 'Prestwick_139', '4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride--water (2/3)', 'Opera_ID_383', 'Cypoheptadine hydrochloride', 'Cyproheptadine-hydrochloride', 'CHEMBL1716', 'SCHEMBL41842', 'MLS001077277', 'MLS001424281', 'MLS002222173', 'REGID_for_CID_13770', 'Cyproptadine Hydrochloride,(S)', 'DTXCID3022586', 'HY-B0366A', 'DTXCID20196575', 'HMS1568E08', 'HMS3414J05', 'HMS3678J03', 'Pharmakon1600-01505973', 'BCP34399', 'Tox21_500246', 'HB1657', 'NSC759282', 's2044', 'AKOS015905305', 'CCG-101144', 'LP00246', 'NC00394', 'Cyproheptadine hydrochloride (Periactin)', 'NCGC00093708-01', 'NCGC00093708-02', 'NCGC00260931-01', 'AC-15790', 'AS-14697', 'C3218', 'CYPROHEPTADINE HYDROCHLORIDE [WHO-DD]', 'EU-0100246', 'NS00093506', 'SW196450-4', 'C 6022', 'C77331', 'EN300-18532506', 'WLN: L C676 BYJ BU- DT6N DYTJ A1 &GH', 'SR-01000003077-2', 'SR-01000003077-4', 'SR-01000003077-9', 'W-106308', 'Q27126856', 'Piperidine,d]cyclohepten-5-ylidene)-1-methyl-, hydrochloride', '4-(5h-dibenzo [a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidinehydrochloride', '4-(5H-Dibenzo[a,d]cyclohepten-5-yli dine)-methylpiperidine hydrochloride', '1-methyl-4-(2-tricyclo[9.4.0.0^{3,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride', '1-Methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine hydrochloride', '1-methyl-4-{tricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine hydrochloride', 'CYPROHEPTADINE', 'Cyproheptadine (hydrochloride)', '969-33-5']"	287.1674	4.479060000000004	positive	mcedrug	pluskal_fda_drugs_5005_D6_id
BOFQWVMAQOTZIW-UHFFFAOYSA-N	BOFQWVMAQOTZIW	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	Deferasirox	['Deferasirox', '201530-41-8', 'Exjade', 'ICL 670', 'ICL670A', 'ICL-670A', 'ICL670', 'Deferasiroxum', 'ICL-670', 'Jadenu', 'ICL 670A', 'Osveral', 'Deferasiroxum [INN-Latin]', 'Jadenu Sprinkle', '4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid', '4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid', 'CHEBI:49005', 'UNII-V8G4MOF2V9', '4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid', 'V8G4MOF2V9', 'CGP-72670', 'Deferasirox (Exjade)', 'DTXSID1048596', 'HSDB 7844', '1044764-54-6', 'Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-', 'DTXCID1028522', 'Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-', 'NCGC00181754-01', '4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid', 'Deferasiroxum (INN-Latin)', 'DEFERASIROX (MART.)', 'DEFERASIROX [MART.]', 'DEFERASIROX (USP-RS)', 'DEFERASIROX [USP-RS]', 'DEFERASIROX (EP MONOGRAPH)', 'DEFERASIROX [EP MONOGRAPH]', '4-[3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid', '4-{3,5-bis[(1E)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,2,4-triazolidin-1-yl}benzoic acid', 'SMR002544689', 'CAS-201530-41-8', 'Deferasorox', 'Deferasirox [USAN:INN:JAN]', 'Deferasirox oral', '4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid', 'Deferasirox [INN]', 'Exjade (TN)', 'Jadenu (TN)', 'Deferasirox, ICL670', 'DEFERASIROX [MI]', 'Deferasirox Oral Granules', 'DEFERASIROX [JAN]', 'DEFERASIROX [HSDB]', 'DEFERASIROX [USAN]', 'DEFERASIROX [VANDF]', '4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid', 'SCHEMBL61756', 'SCHEMBL62042', 'DEFERASIROX [WHO-DD]', 'MLS003915634', 'MLS006010080', 'Deferasirox (JAN/USAN/INN)', 'DEFERASIROX [EMA EPAR]', 'CHEMBL550348', 'SCHEMBL1071867', 'DEFERASIROX [ORANGE BOOK]', 'V03AC03', 'BOFQWVMAQOTZIW-UHFFFAOYSA-N', 'HMS3655A04', 'BCP05341', 'EX-A4091', 'Tox21_112926', '4-(3,5-bis-(2-hydroxyphenyl)-(1,2,4)-triazol-1-yl)benzoic acid', 'BDBM50088376', 'MFCD09751362', 'MFCD09951804', 's1712', 'AKOS015855839', 'AKOS015902587', 'AKOS025312553', 'Tox21_112926_1', 'AC-8972', 'BCP9000594', 'CCG-268337', 'CS-0901', 'DB01609', 'KE-0220', 'SB18926', 'NCGC00263572-01', 'HY-17359', 'PD087125', 'Deferasirox 100 microg/mL in Acetonitrile', 'D5905', 'FT-0601564', 'FT-0665569', 'NS00000461', 'SW219752-1', 'D03669', 'AB01565800_02', 'A814288', 'EN300-26907573', 'SR-01000931971', 'J-013060', 'Q5251502', 'SR-01000931971-2', 'F0001-2380', 'Z3041510169', '4-(3,5-Bis-(hydroxy-phenyl)-1,2,4-triazol-1-yl)-benzoic Acid', '4-[3,5-Bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]benzoic acid', '4-(3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoicacid', '4-((3E,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid', '4-[(3Z,5E)-3,5-Bis(6-Oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid, AldrichCPR', '4-[(3z,5e)-3,5-bis(6-oxocyclohexa-2,4-dien-1ylidene)-1,2,4-triazolidin-1-yl] benzoic acid', 'JBL', 'Deferasirox', 'Deferasirox', '201530-41-8']	373.106256	1.7811199999999996	both	mcedrug	pluskal_fda_drugs_5005_D6_id
WOSKHXYHFSIKNG-UHFFFAOYSA-N	WOSKHXYHFSIKNG	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O	Lenvatinib	"['Lenvatinib', '417716-92-8', 'E7080', '4-(3-chloro-4-(3-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide', 'E7080 (Lenvatinib)', 'Lenvatinib (E7080)', 'E-7080', 'ER-203492-00', 'E 7080', 'Lenvatinib free base', 'Kisplyx', 'UNII-EE083865G2', '4-{3-Chloro-4-[(Cyclopropylcarbamoyl)amino]phenoxy}-7-Methoxyquinoline-6-Carboxamide', '4-[3-Chloro-4-(cyclopropylaminocarbonyl)aminophenoxy]-7-methoxy-6-quinolinecarboxamide', 'CHEBI:85994', 'EE083865G2', 'CHEMBL1289601', 'DTXSID50194605', ""4-(3-chloro-4-(N'-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide"", '417716-92-8 (free base)', '4-(3-chloro-4-((cyclopropylaminocarbonyl)amino)phenoxy)-7-methoxy-6-quinolinecarboxamide', '4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide', '4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide', '4-(3-CHLORO-4-((CYCLOPROPYLCARBAMOYL)AMINO)PHENOXY)-7-METHOXYQUINOLINE-6-CARBOXAMIDE', ""N-(4-((6-CARBAMOYL-7-METHOXYQUINOLIN-4-YL)OXY)-2-CHLOROPHENYL)-N'-CYCLOPROPYLUREA"", '6-QUINOLINECARBOXAMIDE, 4-(3-CHLORO-4-(((CYCLOPROPYLAMINO)CARBONYL)AMINO)PHENOXY)-7-METHOXY-', 'Lenvatinib [USAN]', 'Lenvatinib [USAN:INN]', 'lenvatinibum', 'C21H19ClN4O4', '4-(3-Chloro-4-(cyclopropylaminocarbonyl)aminophenoxy)-7-methoxy-6-quinolinecarboxamide', 'LEV', 'Lenvatinib; E7080', 'LENVATINIB [MI]', 'Lenvatinib base- Bio-X', 'LENVATINIB [INN]', 'Lenvatinib (USAN/INN)', 'LENVATINIB [WHO-DD]', 'MLS006011239', 'SCHEMBL864638', 'GTPL7426', 'Multi-Kinase Inhibitor E7080', 'AMY9240', 'DTXCID50117096', 'EX-A249', 'L01XE29', 'WOSKHXYHFSIKNG-UHFFFAOYSA-N', 'BCPP000247', 'HMS3244A07', 'HMS3244A08', 'HMS3244B07', 'HMS3654A14', 'BCP01799', 'BDBM50331094', 'MFCD16038644', 'NSC755980', 'NSC800781', 's1164', 'AKOS025401742', 'BCP9000633', 'CCG-264842', 'CS-0109', 'DB09078', 'NSC-755980', 'NSC-800781', 'SB16580', 'NCGC00263198-01', 'NCGC00263198-04', 'NCGC00263198-07', 'AC-25047', 'AS-16203', 'BL164616', 'HY-10981', 'SMR004702999', 'NS00069283', 'SW219259-1', 'D09919', 'EN300-7418350', 'A825653', 'J-513372', 'Q6523413', 'BRD-K39974922-001-02-7', 'Z2235801899', '4-[3-chloranyl-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-quinoline-6-carboxamide', '4-[3-chloro-4-[[(cyclopropylamino)-oxomethyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide', '6-Quinolinecarboxamide, 4-(3-chloro-4-     (((cyclopropylamino)carbonyl)amino)phenoxy)-7-methoxy-', '6-QUINOLINECARBOXAMIDE, 4-(3-CHLORO-4-(((CYCLOPROPYLAMINO)CARBONYL)AMINO)PHENOXY)- 7-METHOXY-', '6-Quinolinecarboxamide, 4-[3-chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-; 4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide; E 7080; ER 203492-00; Lenvatinib; Lenvima', 'Lenvatinib', 'Lenvatinib', '417716-92-8']"	426.109483	1.82093	both	mcedrug	pluskal_fda_drugs_5005_D6_id
DAFYYTQWSAWIGS-DEOSSOPVSA-N	DAFYYTQWSAWIGS	OCc1c(O)ccc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1	OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1	Vilanterol	['Vilanterol', '503068-34-6', 'GW642444x', 'GW-642444x', 'UNII-028LZY775B', 'CHEBI:75037', 'GW642444', 'GW-642444', '028LZY775B', 'Vilanterol (USAN)', '4-[(1R)-2-[(6-{2-[(2,6-dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol', '4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol', 'VILANTEROL [USAN]', '4-((1R)-2-((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'Vilanterol [USAN:INN]', 'vilanterolum', 'GW 642444', '4-{(1R)-2-[(6-{2-[(2,6-Dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'VILANTEROL [INN]', 'VILANTEROL [VANDF]', 'VILANTEROL [WHO-DD]', 'C24H33Cl2NO5', 'SCHEMBL142630', 'GTPL7353', 'CHEMBL1198857', 'AMY6916', 'DTXSID80198318', 'DAFYYTQWSAWIGS-DEOSSOPVSA-N', 'BCP25897', 'EX-A2177', 'BDBM50416060', 'MFCD18782703', 'AKOS032950047', 'CS-1680', 'DB09082', '1,3-Benzenedimethanol, alpha1-(((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)methyl)-4-hydroxy-, (alpha1R)-', '4-(2-((6-((2-(((2,6-Dichlorophenyl)methyl)oxy)ethyl)oxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'AC-33108', 'AS-35120', 'HY-14300', 'Vilanterol; GW642444X; GW642444', 'Vilanterol (GW642444; GW 642444X)', 'D09696', 'EN300-20321625', 'Q15053666', '1,3-BENZENEDIMETHANOL, .ALPHA.1-(((6-(2-((2,6-DICHLOROPHENYL)METHOXY)ETHOXY)HEXYL)AMINO)METHYL)-4-HYDROXY-, (.ALPHA.1R)-', '4-((R)-2-{6-[2-(2,6-Dichlorobenzyloxy)-ethoxy]-hexylamino}-1-hydroxyethyl)-2-hydroxymethyl-phenol', '4-((R)-2-{6-[2-(2,6-Dichlorobenzyloxy)-ethoxy]-hexylamino}-1-hydroxyethyl)-2-hydroxymethylphenol', '4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'Vilanterol (trifenatate)', '503070-58-4', 'Vilanterol', 'Vilanterol (trifenatate)', '503070-58-4']	485.173579	3.981560000000002	both	mcedrug	pluskal_fda_drugs_5005_D6_id
ZCGNOVWYSGBHAU-UHFFFAOYSA-N	ZCGNOVWYSGBHAU	NC(=O)c1nc(F)c[nH]c1=O	NC(=O)c1nc(F)c[nH]c1=O	Favipiravir	['Favipiravir', '259793-96-9', '6-FLUORO-3-HYDROXYPYRAZINE-2-CARBOXAMIDE', '6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide', 'T-705', 'avigan', '5-fluoro-2-oxo-1H-pyrazine-3-carboxamide', 'Favipiravir (T-705)', '6-fluoro-3-hydroxy-2-pyrazinecarboxamide', 'T 705', 'Fapilavir', 'Favilavir', 'T-705 cpd', 'UNII-EW5GL2X7E0', 'EW5GL2X7E0', 'Pyrazinecarboxamide, 6-fluoro-3,4-dihydro-3-oxo-', 'T705', '2-Pyrazinecarboxamide, 6-fluoro-3,4-dihydro-3-oxo-', '6-fluoro-3-hydroxy-pyrazine-2-carboxamide', 'Favipiravir; T-705', 'CHEBI:134722', 'MFCD12032148', '2-Pyrazinecarboxamide, 6-fluoro-3-hydroxy-', 'Favipiravir [INN]', 'favipira', 'favipiravirum', 'Avipiravir', 'Areplivir', 'Avifavir', 'Favipiravir [USAN:INN:JAN]', 'Avigan (TN)', 'Favipiravir/T-705', 'FAVIPIRAVIR [MI]', 'FAVIPIRAVIR [JAN]', 'FAVIPIRAVIR [USAN]', 'FAVIPIRAVIR [WHO-DD]', '6-Fluoro-3,4-dihydro-3-oxo-2-pyrazinecarboxamide', 'SCHEMBL587913', 'Favipiravir (JAN/USAN/INN)', 'CHEMBL221722', 'SCHEMBL15157866', 'GTPL11139', 'DTXSID60948878', 'J05AX27', 'ZCGNOVWYSGBHAU-UHFFFAOYSA-N', 'BCPP000056', 'BCP02422', 'EX-A2285', 's7975', 'AKOS005166863', 'AKOS015995178', 'CCG-266269', 'CS-0612', 'DB12466', 'PB25591', 'PB42412', 'NCGC00373041-03', 'NCGC00373041-06', 'AC-28900', 'HY-14768', 'MS-20791', 'SY110833', '6-fluoro-3-hydroxypyrazine-2-carbo xamide', 'AM20080851', 'FT-0686297', 'FT-0701282', 'NS00071016', 'A25520', 'D09537', 'EN300-1601539', 'A902150', 'J-518718', 'T 705,CAS;259793-96-9', 'Q16934561', 'Z1255381648', '6-Fluoro-3,4-dihydro-3-oxo-2-pyrazinecarboxamide; 6-Fluoro-3,4-dihydro-3-oxo-pyrazinecarboxamide; 6-Fluoro-3-hydroxy-2-pyrazinecarboxamide; Favipiravir; T 705; T 705 (Pharmaceutical)', 'Favipiravir', 'Favipiravir', '259793-96-9']	157.028755	-0.1469199999999996	missing	mcedrug	pluskal_fda_drugs_5005_D6_id
DTGLZDAWLRGWQN-UHFFFAOYSA-N	DTGLZDAWLRGWQN	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	Prasugrel	['Prasugrel', '150322-43-3', 'Effient', 'Efient', 'CS-747', 'Prasugrel (Effient)', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate', 'LY-640315', 'UNII-34K66TBT99', 'LY640315', 'CS 747', 'Pcr 4099', 'NSC-759625', 'CHEBI:87723', 'HSDB 7995', '34K66TBT99', '5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate', '5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate', 'DTXSID70861544', 'NSC 759625', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate', '2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone', 'Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-', 'Ethanone, 2-(2-(acetyloxy)-6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)-1-cyclopropyl-2-(2-fluorophenyl)-', 'C20H20FNO3S', 'Prasita', 'Prasugrel [INN]', '2-(2-(ACETYLOXY)-6,7-DIHYDROTHIENO(3,2-C)PYRIDIN-5(4H)-YL)-1-CYCLOPROPYL-2-(2-FLUOROPHENYL)ETHANONE', '5-((1RS)-2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE', 'SMR002533665', 'Prasugrel [INN:BAN]', 'NCGC00188690-01', 'NCGC00188690-02', 'prasugrelum', 'rac-prasugrel', 'racemic prasugrel', '(RS)-prasugrel', 'Prasugrel- Bio-X', 'Prasugrel-[d5]', '5-(2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE', '(+-)-prasugrel', 'PRASUGREL [MI]', 'PRASUGREL [VANDF]', 'PRASUGREL [WHO-DD]', 'PRASUGREL [EMA EPAR]', 'MLS003882595', 'MLS006012001', 'SCHEMBL245032', 'GTPL7562', 'CHEMBL1201772', 'Prasugrel, >=98% (HPLC)', 'SCHEMBL14112007', 'CHEBI:87715', 'B01AC22', 'DTXCID70197355', 'DTGLZDAWLRGWQN-UHFFFAOYSA-N', 'HMS3604B09', 'HMS3654D09', 'HMS3884I07', 'BCP01882', 'BDBM50589231', 'FD7194', 'MFCD09954140', 's1258', 'ZB0747', 'AKOS015841187', 'AC-1640', 'CCG-268338', 'CS-0657', 'DB06209', 'KS-5301', 'PB23765', 'SB20805', 'NCGC00188690-03', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate', '2-acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', 'BP164290', 'HY-15284', 'AM20090728', 'FT-0650150', 'NS00009898', 'P2040', 'SW219175-1', 'AB01274761-01', 'AB01274761_02', 'EN300-7385894', 'A809033', 'AR-270/43507998', 'Q416232', 'Q-101872', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[4,5-c]pyridin-2-yl] acetate', '2-ACETOXY-5-(.ALPHA.-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO-(3,2-C)PYRIDINE', '2-ACETOXY-5-(alpha-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO-(3,2-C)PYRIDINE', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c] pyridine', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)4,5,6,7-tetrahydrothieno[3,2-c]pyridine', '2-acetyloxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', '2-acetyloxy-5-(alpha-cycloproylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-C]pyridine', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylacetate', 'rac-5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl acetate', 'Prasugrel hydrochloride', '389574-19-0', 'Prasugrel HCl', 'Prasugrel (hydrochloride)', 'Prasu doc', 'LY 640315', 'PCR 4099 (hydrochloride)', 'Effient hydrochloride', 'UNII-G89JQ59I13', 'Prasugrel Hydrochloride [USAN]', 'DTXSID1049067', 'G89JQ59I13', 'DTXCID6028993', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate hydrochloride', '5-((1RS)-2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl acetate hydrochloride', 'Ethanone, 2-(2-(acetyloxy)-6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)-1-cyclopropyl-2-(2-fluorophenyl)-, hydrochloride', 'PRASUGREL HYDROCHLORIDE (MART.)', 'PRASUGREL HYDROCHLORIDE [MART.]', 'PRASUGREL HYDROCHLORIDE (USP-RS)', 'PRASUGREL HYDROCHLORIDE [USP-RS]', 'ETHANONE, 2-(2-(ACETYLOXY)-6,7-DIHYDROTHIENO(3,2-C)PYRIDIN-5(4H)-YL)-1-CYCLOPROPYL-2-(2-FLUOROPHENYL), HYDROCHLORIDE', 'ETHANONE, 2-(2-(ACETYLOXY)-6,7-DIHYDROTHIENO(3,2-C)PYRIDIN-5(4H)-YL)-1-CYCLOPROPYL-2-(2-FLUOROPHENYL)-, HYDROCHLORIDE (1:1)', 'Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-, hydrochloride (1:1)', 'CAS-389574-19-0', 'PRASUGREL HYDROCHLORIDE (EP MONOGRAPH)', 'PRASUGREL HYDROCHLORIDE [EP MONOGRAPH]', 'PRASUGREL HYDROCHLORIDE (USP MONOGRAPH)', 'PRASUGREL HYDROCHLORIDE [USP MONOGRAPH]', 'Prasugren HCl', 'HCl, Prasugrel', '2-ACETOXY-5-(alpha-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDINE HYDROCHLORIDE', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride', 'Effient (TN)', 'Prasugrenhydrochloride', '2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone Hydrochloride', 'Prasugren hydrochloride', 'Hydrochloride, Prasugrel', 'rac-prasugrel hydrochloride', '(RS)-prasugrel hydrochloride', 'LY 640315 Hydrochloride', '(+-)-prasugrel hydrochloride', 'racemic prasugrel hydrochloride', 'SCHEMBL246128', 'CHEMBL1201773', 'CHEBI:87697', 'BCP16928', 'EX-A2645', 'Prasugrel hydrochloride (JAN/USAN)', 'PRASUGREL HYDROCHLORIDE [MI]', 'Tox21_113621', 'HY-15284A', 'MFCD11867705', 'PRASUGREL HYDROCHLORIDE [JAN]', 's4637', 'AKOS022185568', 'Tox21_113621_1', 'CCG-268764', 'CS-1785', 'PRASUGREL HYDROCHLORIDE [VANDF]', 'PRASUGREL HYDROCHLORIDE [WHO-DD]', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride', 'AC-24004', 'AS-35081', 'AM20090719', 'NS00076200', 'PRASUGREL HYDROCHLORIDE [ORANGE BOOK]', 'D05597', 'Q27278929', '2-ACETOXY-5-(.ALPHA.-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDINE HYDROCHLORIDE', '5-((1RS)-2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl  acetate  monohydrochloride', 'rac-2-(acetyloxy)-5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-5-ium chloride', 'rac-5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl acetate hydrochloride', 'Prasugrel', 'Prasugrel (hydrochloride)', '389574-19-0']	373.114793	3.2644600000000024	positive	mcedrug	pluskal_fda_drugs_5005_D7_id
IHLAQQPQKRMGSS-UHFFFAOYSA-N	IHLAQQPQKRMGSS	NC(=O)CN1CC(O)CC1=O	NC(=O)CN1CC(O)CC1=O	oxiracetam	['oxiracetam', '62613-82-5', '2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide', '4-Hydroxy-2-oxopyrrolidine-N-acetamide', 'ISF 2522', '4-Hydroxy-2-oxo-1-pyrrolidineacetamide', 'CGP 21690E', '1-Pyrrolidineacetamide, 4-hydroxy-2-oxo-', 'ISF-2522', 'CT-848', 'CGP-21690E', 'Oxiracetam(Random Configuration)', 'GNF-PF-1005', 'Hydroxypiracetam', 'DTXSID9045180', 'Neuromet', 'Oxiracetam (INN)', 'MFCD00242951', 'P7U817352G', 'NCGC00015768-02', 'Neuractiv', 'OXIRACETAM [INN]', '4-Hydroxypiracetam', '(+-)-Oxiracetam', '2-(4-HYDROXY-2-OXO-1-PYRROLIDINYL)ACETAMIDE', 'Oxiracetamum', 'Oxiracetamum [INN-Latin]', 'CCRIS 4221', 'Oxiracetam [INN:BAN]', 'BRN 1529719', 'oxiractam', 'Oriest', 'UNII-P7U817352G', '(+-)-4-Hydroxy-2-oxo-1-pyrrolidineacetamide', '1-Pyrrolidineacetamide, 4-hydroxy-2-oxo-, (+-)-', 'OXIRACETAM [MI]', 'OXIRACETAM [JAN]', 'OXIRACETAM [MART.]', 'OXIRACETAM [WHO-DD]', 'Lopac0_000933', 'CHEMBL36633', 'SCHEMBL526050', 'DTXCID7025180', 'AMY5769', 'ISF2522', 'CHEBI:134788', 'IHLAQQPQKRMGSS-UHFFFAOYSA-N', 'HMS3262L08', 'HMS3652J06', 'HMS3885B17', 'BCP06209', 'BCP31146', 'HY-B1715', 'Tox21_110218', 'Tox21_500933', 'AC-670', 'CS3412', 's4270', 'AKOS013252523', 'AB05478', 'CCG-205014', 'CS-8012', 'DB13601', 'LP00933', 'SDCCGSBI-0050907.P002', '4-hydroxypyrrolidin-2-on-1-yl acetamide', 'NCGC00015768-03', 'NCGC00015768-04', 'NCGC00015768-07', 'NCGC00094242-01', 'NCGC00094242-02', 'NCGC00261618-01', '4-hydroxy-2-oxopyrrolidin-1-yl-acetamide', 'AS-11801', '4-HYDROXY-2-OXO-PYRROLIDINACETAMIDE', 'CAS-62613-82-5', 'EU-0100933', 'NS00122220', 'O0398', 'SW220157-1', '2-(4-hydroxypyrrolidin-2-on-1-yl) acetamide', 'EN300-75437', 'A21970', 'D07346', 'O 3011', 'A861378', 'Q415099', 'SR-01000076046', 'Q-201526', 'SR-01000076046-1', 'R-Oxiracetam; (R)-ISF-2522;(R)-(+)-Oxiracetam', 'Z1178486698', 'oxiracetam', 'Oxiracetam', '62613-82-5']	158.069142	-1.9351	both	mcedrug	pluskal_fda_drugs_5005_D7_id
QZFHIXARHDBPBY-UHFFFAOYSA-N	QZFHIXARHDBPBY	COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N	COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N	Vericiguat	['Vericiguat', '1350653-20-1', 'Verquvo', 'Methyl (4,6-diamino-2-(5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-yl)carbamate', 'MK-1242', 'BAY-1021189', 'Vericiguat [INN]', 'UNII-LV66ADM269', 'vericiguatum', 'BAY 1021189', 'BAY1021189', 'Vericiguat [USAN]', 'LV66ADM269', 'methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate', 'CHEBI:142432', 'Methyl (4,6-diamino-2-(5-fluoro-1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl(pyrimidin-5-yl)carbamate', 'Methyl (4,6-diamino-2-(5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)carbamate', 'Methyl N-(4,6-diamino-2-(5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)carbamate', 'Methyl {4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate', 'methyl N-(4,6-diamino-2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate', 'methyl N-(4,6-diamino-2-(5-fluoro-1-((2-fluorophenyl)methyl)pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)carbamate', 'VERICIGUAT [JAN]', 'Vericiguat [USAN:INN]', 'VERICIGUAT [WHO-DD]', 'BAY1021189; Verquvo', 'SCHEMBL429958', 'Vericiguat (JAN/USAN/INN)', 'CHEMBL4066936', 'VERICIGUAT [ORANGE BOOK]', 'GTPL10010', 'C19H16F2N8O2', 'QZFHIXARHDBPBY-UHFFFAOYSA-N', 'DTXSID001318361', 'BCP18886', 'EX-A4694', 'WHO 9805', 'MFCD28502029', 's9693', 'AKOS025289795', 'CS-6981', 'DB15456', 'SB16806', 'AC-36737', 'HY-16774', 'MS-27517', 'BAY1021189BAY1021189', 'D11051', 'P14957', 'A887763', 'Q27283201', 'BAY1021189; BAY 1021189; BAY-1021189; BAY10-21189; BAY-10-21189; BAY 10-21189', 'Methyl  (4,6-diamino-2-(5-fluoro-1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)pyrimidin-5-yl)carbamate', 'Methyl 4,6-diamino-2-(5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-5-ylcarbamate', 'Methyl{4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate', 'Vericiguat', 'Vericiguat', '1350653-20-1']	426.136428	0.5525199999999998	both	mcedrug	pluskal_fda_drugs_5005_D7_id
DAFYYTQWSAWIGS-DEOSSOPVSA-N	DAFYYTQWSAWIGS	OCc1c(O)ccc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1	OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1	Vilanterol	['Vilanterol', '503068-34-6', 'GW642444x', 'GW-642444x', 'UNII-028LZY775B', 'CHEBI:75037', 'GW642444', 'GW-642444', '028LZY775B', 'Vilanterol (USAN)', '4-[(1R)-2-[(6-{2-[(2,6-dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol', '4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol', 'VILANTEROL [USAN]', '4-((1R)-2-((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'Vilanterol [USAN:INN]', 'vilanterolum', 'GW 642444', '4-{(1R)-2-[(6-{2-[(2,6-Dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'VILANTEROL [INN]', 'VILANTEROL [VANDF]', 'VILANTEROL [WHO-DD]', 'C24H33Cl2NO5', 'SCHEMBL142630', 'GTPL7353', 'CHEMBL1198857', 'AMY6916', 'DTXSID80198318', 'DAFYYTQWSAWIGS-DEOSSOPVSA-N', 'BCP25897', 'EX-A2177', 'BDBM50416060', 'MFCD18782703', 'AKOS032950047', 'CS-1680', 'DB09082', '1,3-Benzenedimethanol, alpha1-(((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)methyl)-4-hydroxy-, (alpha1R)-', '4-(2-((6-((2-(((2,6-Dichlorophenyl)methyl)oxy)ethyl)oxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'AC-33108', 'AS-35120', 'HY-14300', 'Vilanterol; GW642444X; GW642444', 'Vilanterol (GW642444; GW 642444X)', 'D09696', 'EN300-20321625', 'Q15053666', '1,3-BENZENEDIMETHANOL, .ALPHA.1-(((6-(2-((2,6-DICHLOROPHENYL)METHOXY)ETHOXY)HEXYL)AMINO)METHYL)-4-HYDROXY-, (.ALPHA.1R)-', '4-((R)-2-{6-[2-(2,6-Dichlorobenzyloxy)-ethoxy]-hexylamino}-1-hydroxyethyl)-2-hydroxymethyl-phenol', '4-((R)-2-{6-[2-(2,6-Dichlorobenzyloxy)-ethoxy]-hexylamino}-1-hydroxyethyl)-2-hydroxymethylphenol', '4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'Vilanterol', 'Vilanterol', '503068-34-6']	485.173579	3.981560000000002	both	mcedrug	pluskal_fda_drugs_5005_D7_id
WYDUSKDSKCASEF-UHFFFAOYSA-N	WYDUSKDSKCASEF	OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1	OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1	procyclidine	['procyclidine', 'Tricyclamol', 'Kemadrine', 'Tricoloid', 'Arpicolin', 'Elorine', 'Lergine', 'Vagosin', 'Osnervan', 'Spamol', 'Triciclidina', '77-37-2', 'Procyklidin', 'Metanin', 'Kemadrin', 'Procidlidina', 'Prociclidina', 'Procyclidinum', 'Prosyklidin', 'Triciloid', 'Procyclidinum [INN-Latin]', 'Prociclidina [INN-Spanish]', '1-Cyclohexyl-1-phenyl-3-(1-pyrrolidinyl)-1-propanol', '1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol', 'NSC 169103', 'Procyclidine (INN)', '1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol', 'C6QE1Q1TKR', 'NSC-169103', '1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol', 'CHEMBL86715', 'CHEBI:8448', 'Tricoloid; Tricyclamol; Vagosin', '1-Pyrrolidinepropanol, .alpha.-cyclohexyl-.alpha.-phenyl-', 'PROCYCLIDINE [INN]', 'Procyclidine [INN:BAN]', 'NSC169103', 'EINECS 201-023-0', 'UNII-C6QE1Q1TKR', 'BRN 0088563', '1-PYRROLIDINEPROPANOL, alpha-CYCLOHEXYL-alpha-PHENYL-', 'HSDB 7678', 'Spectrum_000862', 'Prestwick0_000844', 'Prestwick1_000844', 'Prestwick2_000844', 'Prestwick3_000844', 'Spectrum2_001298', 'Spectrum3_000557', 'Spectrum4_000489', 'Spectrum5_001224', 'PROCYCLIDINE [MI]', 'PROCYCLIDINE [HSDB]', 'PROCYCLIDINE [VANDF]', 'BSPBio_000827', 'BSPBio_002233', 'KBioGR_000977', 'KBioSS_001342', '5-20-01-00250 (Beilstein Handbook Reference)', '(+/-)-PROCYCLIDINE', 'DivK1c_000429', 'PROCYCLIDINE [WHO-DD]', 'SCHEMBL147344', 'SPBio_001335', 'SPBio_002748', 'BPBio1_000911', 'GTPL7280', 'DTXSID2023515', 'HY-B1487A', 'KBio1_000429', 'KBio2_001342', 'KBio2_003910', 'KBio2_006478', 'KBio3_001733', 'NINDS_000429', 'WYDUSKDSKCASEF-UHFFFAOYSA-N', 'BDBM50062598', 'WLN: T5NTJ A2XQR&- AL6TJ', 'DB00387', 'IDI1_000429', 'NCGC00018186-02', 'NCGC00018186-04', 'SBI-0051493.P003', 'AB00053533', 'CS-0013755', 'NS00001753', 'C07378', 'D08425', 'AB00053533_15', 'AB00053533_16', 'EN300-18536077', 'L001290', 'Q268997', '1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol', 'BRD-A31800922-003-05-3', 'BRD-A31800922-003-15-2', '.alpha.-Cyclohexyl-.alpha.-phenyl-1-pyrrolidinepropanol', '1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride', 'Procyclidine hydrochloride', '1508-76-5', 'Procyclidine HCl', 'Tricyclamol hydrochloride', 'Procyclidine (hydrochloride)', '(+-)-Procyclidine hydrochloride', 'UNII-CQC932Z7YW', 'alpha-Cyclohexyl-alpha-phenyl-1-pyrrolidinepropanol hydrochloride', 'EINECS 216-141-8', 'CQC932Z7YW', 'NSC-757293', '30953-84-5', 'DTXSID8045357', '(R)-Tricylamol Iodide', '1-cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride', 'MLS000028556', 'CHEBI:8449', 'DTXCID6025357', 'Procyclidine hydrochloride (USP)', 'Procyclidine hydrochloride [USP]', '1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride', '1-Pyrrolidinepropanol, alpha-cyclohexyl-alpha-phenyl-, hydrochloride (1:1)', 'NSC 757293', 'SMR000058821', '1-Cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol hydrochloride', '1-Pyrrolidinepropanol, alpha-cyclohexyl-alpha-phenyl-, hydrochloride', '1-Pyrrolidinepropanol, alpha-cyclohexyl-alpha-phenyl-, monohydrochloride', '(+/-)-Procyclidine hydrochlorid', 'PROCYCLIDINE HYDROCHLORIDE (MART.)', 'PROCYCLIDINE HYDROCHLORIDE [MART.]', 'PROCYCLIDINE HYDROCHLORIDE (USP-RS)', 'PROCYCLIDINE HYDROCHLORIDE [USP-RS]', '1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol hydrochloride', 'PROCYCLIDINE HYDROCHLORIDE (USP MONOGRAPH)', 'PROCYCLIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000000095', 'Kemadrin (TN)', 'Prestwick_125', '(R)-ricylamol Iodide', 'Opera_ID_270', 'NCGC00016585-01', 'Hydrochloride, Procyclidine', 'CAS-1508-76-5', 'CHEMBL1761', '()-Procyclidine hydrochlorid', 'MLS001076129', 'MLS002222170', 'SCHEMBL121684', 'SPECTRUM1500507', 'REGID_for_CID_207841', 'ZFSPFXJSEHCTTR-UHFFFAOYSA-N', 'HMS1570J09', 'HMS1920L10', 'Pharmakon1600-01500507', 'HY-B1487', 'Tox21_110508', 'CCG-39236', 'MFCD00079236', 'NSC757293', '1-Pyrrolidinepropanol, .alpha.-cyclohexyl-.alpha.-phenyl-, hydrochloride', 'AKOS030575627', 'Tox21_110508_1', 'CS-5893', 'NC00585', 'PROCYCLIDINE HYDROCHLORIDE [MI]', 'NCGC00018186-07', 'NCGC00094769-01', 'NCGC00094769-02', 'NCGC00094769-03', 'NCGC00094769-04', 'BS-42188', 'PROCYCLIDINE HYDROCHLORIDE [VANDF]', 'PROCYCLIDINE HYDROCHLORIDE [WHO-DD]', 'NS00081554', 'SW196436-3', 'D00782', 'G12283', 'PROCYCLIDINE HYDROCHLORIDE [ORANGE BOOK]', 'J-008753', 'SR-01000000095-4', '5-ISOPROPYL-3-METHYLISOXAZOLE-4-CARBOXYLICACID', 'Q27108083', '( inverted exclamation markA)-Procyclidine hydrochlorid', '(R)-1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol hydrochloride', 'Procyclidine hydrochloride (1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride)', 'Procyclidine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'procyclidine', 'Procyclidine (hydrochloride)', '1508-76-5']	287.224915	3.885690000000003	positive	mcedrug	pluskal_fda_drugs_5005_D7_id
IHUNBGSDBOWDMA-AQFIFDHZSA-N	IHUNBGSDBOWDMA	COc1c(C)c(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1	COc1c(C)c(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1	Acitretin	['Acitretin', '55079-83-9', 'Etretin', 'Soriatane', 'Neotigason', 'Acitretine', 'all-trans-Acitretin', 'Retinoid etretin', 'Ro 10-1670', 'Acitretina', 'Acitretinum', '(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid', 'TMMP', 'Acitretinum [Latin]', 'Ro 10-1670/000', 'Soriatane CK', '54757-46-9', '(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid', 'CCRIS 5534', 'CHEBI:50173', 'HSDB 7187', 'all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid', 'EINECS 259-474-4', 'UNII-LCH760E9T7', '9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid', 'LCH760E9T7', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (all-E)-', 'DTXSID6022553', '9-cis Acitretin', 'Ro-101670000', 'Ro-10-1670/000', 'U0279', '13-CIS-ACITRETIN-D3', 'DTXCID902553', 'CHEBI:50172', 'Acitretin [USAN:USP:INN:BAN]', 'Acitretinum (Latin)', '2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-, (all-E)-', 'NCGC00163127-02', 'Acitretine [French]', 'Acitretina [Spanish]', 'ACITRETIN (MART.)', 'ACITRETIN [MART.]', 'ACITRETIN (USP-RS)', 'ACITRETIN [USP-RS]', 'Acitretin 100 microg/mL in Acetonitrile:Acetone', '(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid', 'Acetretin', 'ACITRETIN (EP MONOGRAPH)', 'ACITRETIN (USP IMPURITY)', 'ACITRETIN [EP MONOGRAPH]', 'ACITRETIN [USP IMPURITY]', 'ACITRETIN (USP MONOGRAPH)', 'ACITRETIN [USP MONOGRAPH]', 'Acitretin (USAN:USP:INN:BAN)', 'Soriatane (TN)', 'Ro-10-1670', 'Isoacitretin;Ro 13-7652', 'all-trans-Etretin', '13-is Acitretin', 'Acitretin,(S)', 'Acitretin- Bio-X', '419534-31-9', 'Acitretin; (all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid', 'Acitretin (USP/INN)', 'ACITRETIN [INN]', 'ACITRETIN [MI]', 'ACITRETIN [HSDB]', 'ACITRETIN [USAN]', 'Spectrum5_002065', 'ACITRETIN [VANDF]', 'ACITRETIN [WHO-DD]', 'SCHEMBL3759', 'CHEMBL1131', 'MLS001076667', 'BIDD:GT0617', 'GTPL7598', 'ACITRETIN [ORANGE BOOK]', 'D05BB02', 'BCPP000437', 'HMS2234L17', 'HMS3259J12', 'HMS3714E17', 'Trimethylmethoxyphenyl-retinoic acid', 'Acitretin, >=98.0% (HPLC)', 'HY-B0107', 'Tox21_112012', 'BDBM50088429', 'MFCD00866632', 's1368', 'AKOS015889991', 'AC-4702', 'BCP9000229', 'CCG-220668', 'CS-1855', 'DB00459', 'KS-5246', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-', 'NCGC00163127-01', 'NCGC00163127-03', '(2E,4E,6E,8E)-3,7-dimethyl-9-[2,3,6-trimethyl-4-(methyloxy)phenyl]nona-2,4,6,8-tetraenoic acid', '(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid', '1ST40189', 'AS-12644', 'BA164136', 'SMR000499573', 'CAS-55079-83-9', 'CS-0368934', 'NS00002571', 'SW199134-2', 'C75579', 'D02754', 'EN300-117242', 'AB00698376-08', 'AB00698376_09', 'EN300-1273239', 'A830475', 'Q341500', 'SR-01000763200', 'SR-01000763200-3', 'BRD-K90699611-001-01-4', 'Acitretin, British Pharmacopoeia (BP) Reference Standard', 'Z2312273468', 'Acitretin, European Pharmacopoeia (EP) Reference Standard', 'Acitretin, United States Pharmacopeia (USP) Reference Standard', 'Acitretin, Pharmaceutical Secondary Standard; Certified Reference Material', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2E,4E,6E,8E)-', 'Acitretin', 'Acitretin', '55079-83-9']	326.188195	4.485810000000003	missing	mcedrug	pluskal_fda_drugs_5005_D7_id
KMSKQZKKOZQFFG-YXRRJAAWSA-N	KMSKQZKKOZQFFG	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(OC4CCCCO4)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O	pirarubicin	"['pirarubicin', 'Theprubicin', '72496-41-4', 'THP-ADM', 'Adriamycin, tetrahydropyranyl', ""4'-O-Tetrahydropyranyladriamycin"", 'DTXSID2046755', 'D58G680W0G', 'THP-adriamycin', 'DTXCID0026755', 'Pirarubicina', 'Pirarubicine', 'Pirarubicinum', 'THP-doxorubicin', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S,10S)-10-(((2R,4S,5S,6S)-4-Amino-6-methyl-5-(((R)-tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', 'CAS-72496-41-4', 'Pirarubicine [French]', 'Pirarubicinum [Latin]', ""4'-O-Tetrahydropyranyldoxorubicin"", 'Pirarubicina [Spanish]', 'Pirarubicin [INN:JAN]', ""(2''R)-4'-O-Tetrahydropyranyladriamycin"", 'UNII-D58G680W0G', 'NCGC00167982-01', '1609RB', 'PIRARUBICIN [MI]', 'PIRARUBICIN [INN]', 'PIRARUBICIN [JAN]', 'SCHEMBL8323', 'PIRARUBICIN [MART.]', 'PIRARUBICIN [WHO-DD]', 'CHEMBL2354444', 'CHEBI:94770', 'Tox21_112602', 's1393', 'AKOS024464743', 'Tox21_112602_1', 'CCG-270279', 'DB11616', 'NCGC00344543-01', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-4-O-(tetrahydro-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-', 'HY-13725', 'SW219079-1', 'BRD-K83794624-001-01-7', '(7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-6-methyl-5-[[(2R)-2-oxanyl]oxy]-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S,10S)-10-((3-AMINO-2,3,6-TRIDEOXY-4-O-(2R-TETRAHYDRO-2H-PYRAN-2-YL)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-8-GLYCOLOYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-5,12-NAPHTHACENEDIONE', '(8S,10S)-10-((3-Amino-2,3,6-trideoxy-4-O-(2R-tetrahydro-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', 'Pirarubicin (Hydrochloride)', '95343-20-7', 'pirarubicin', 'Pirarubicin (Hydrochloride)', '95343-20-7']"	627.231576	-0.1632899999999981	positive	mcedrug	pluskal_fda_drugs_5005_D7_id
WPNJAUFVNXKLIM-UHFFFAOYSA-N	WPNJAUFVNXKLIM	COc1c(NC2=NCCN2)c(Cl)nc(C)n1	COc1c(NC2=NCCN2)c(Cl)nc(C)n1	MOXONIDINE	['MOXONIDINE', '75438-57-2', 'Norcynt', 'Nucynt', 'Cynt', '4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine', 'BDF5895', 'BE 5895', '4-chloro-N-imidazolidin-2-ylidene-6-methoxy-2-methylpyrimidin-5-amine', '4-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-5-pyrimidinamine', 'LY 326869', 'BDF 5895', 'Lomox', 'BE-5895', 'LY326869', 'BDF5896', 'BE5895', 'CC6X0L40GW', '5-Pyrimidinamine, 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-', 'CHEMBL19236', 'CHEBI:7009', 'DTXSID5045170', '4-Chloro-5-(2-imidazolin-2-ylamino)-6-methoxy-2-methylpyrimidine', '75438-57-2 (free base)', 'BDF-5896', 'NCGC00015649-02', 'Normoxocin', 'LY-326869', 'BDF-5895', 'CAS-75438-57-2', '4-Chloro-5-(2-imidazolidinyldeneamino)-6-methoxy-2-methylpyrimidine', 'Moxonidinum [Latin]', 'Moxonidina [Spanish]', 'DTXCID3025170', 'Moxonidina', 'Moxonidinum', 'Moxonidine hydrochloride hydrate', 'Moxonidine [INN]', 'UNII-CC6X0L40GW', 'Moxonidine [USAN:INN:BAN]', 'SR-01000075981', 'Moxonidine; 4-Chloro-N-(imidazolidin-2-ylidene)-6-methoxy-2-methylpyrimidin-5-amine', 'Cynt (TN)', 'MOXONIDINE [MI]', 'Moxonidine (USAN/INN)', 'Prestwick0_001016', 'Prestwick1_001016', 'Prestwick2_001016', 'Prestwick3_001016', 'Lopac-M-1559', 'MOXONIDINE [USAN]', 'Monoxidine [common misspelling of Moxonidine]', 'MOXONIDINE [MART.]', 'MOXONIDINE [WHO-DD]', 'Lopac0_000753', 'SCHEMBL49143', 'BSPBio_001171', 'MLS002222183', 'SPBio_003042', 'BPBio1_001289', 'GTPL12574', 'MOXONIDINE [EP MONOGRAPH]', 'HMS1571K13', 'HMS2098K13', 'HMS2230B15', 'HMS3373O04', 'HMS3655B17', 'HMS3715K13', 'HMS3747A03', 'Moxonidine 1.0 mg/ml in Methanol', 'BCP23003', 'EX-A3409', 'HY-B0374', 'Tox21_110190', '2-(6-Chloro-4-methoxy-2-methylpyrimidin-5-ylamino)-2-imidazoline', '4-chloro-6-methoxy-2-methyl-5-(2-imidazolin-2-yl)aminopyrimidine', 'AC-637', 'BDBM50050093', 'MFCD22689455', 'PDSP1_000177', 'PDSP2_000176', 's2066', '4-chloro-N-(imidazolidin-2-ylidene)-6-methoxy-2-methylpyrimidin-5-amine', 'AKOS015895873', 'AKOS015997932', 'Tox21_110190_1', 'AF-0062', 'CCG-204838', 'DB09242', 'SDCCGSBI-0050731.P002', 'NCGC00015649-01', 'NCGC00015649-04', 'NCGC00015649-05', 'NCGC00015649-08', 'NCGC00015649-17', 'NCGC00092355-02', 'SMR000857402', 'AB00514003', 'FT-0601601', 'FT-0657360', 'M2660', 'NS00007154', 'SW196502-4', 'C07451', 'D05087', 'AB00514003-08', 'AB00514003_10', 'EN300-7360649', 'A838414', 'Q419944', 'SR-01000075981-7', 'BRD-K77771411-001-04-4', '(4-Chloro-6-methoxy-2-methyl-pyrimidin-5-yl)-imidazolidin-2-ylidene-amine', '4-chloro-N-(imidazolin-2-ylidene)-6-methoxy-2-methyl-5-pyrimidinamine', 'BDF5895;BDF-5895;BDF 5895;BE 5895; BE-5895; BE5895', '2-(4-Chloro-6-methoxy-2-methyl-pyrimidin-5-ylamino)-4,5-dihydro-3H-imidazol-1-ium', '5-Pyrimidinamine, 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl- (9CI)', '(2R,4R)-1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8- quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic acid', '1008754-16-2', '4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-pyrimidin-5-amine hydrochloride;Moxonidine', 'MOXONIDINE', 'Moxonidine', '75438-57-2']	241.073038	-0.0796100000000003	positive	mcedrug	pluskal_fda_drugs_5005_D7_id
XEFQLINVKFYRCS-UHFFFAOYSA-N	XEFQLINVKFYRCS	Oc1c(Oc2c(Cl)cc(Cl)cc2)ccc(Cl)c1	Oc1c(Oc2c(Cl)cc(Cl)cc2)ccc(Cl)c1	triclosan	"['triclosan', '3380-34-5', '5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL', 'Cloxifenolum', 'Irgasan', ""2,4,4'-Trichloro-2'-hydroxydiphenyl ether"", 'Triclosanum', 'Irgasan DP300', 'Stri-Dex Cleansing Bar', 'CH 3565', 'Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-', 'Lexol 300', '5-Chloro-2-(2,4-dichloro-phenoxy)-phenol', 'Caswell No. 186A', 'DP-300', 'Triclosanum [INN-Latin]', ""2,4,4'-Trichloro-2'-hydroxy diphenyl ether"", 'HSDB 7194', 'CHEBI:164200', 'EINECS 222-182-2', ""Ether, 2'-hydroxy-2,4,4'-trichlorodiphenyl"", ""Phenyl ether, 2'-hydroxy-2,4,4'-trichloro-"", 'EPA Pesticide Chemical Code 054901', 'NSC-759151', 'UNII-4NM5039Y5X', 'CH-3565', 'BRN 2057142', 'CCRIS 9253', 'DTXSID5032498', '4NM5039Y5X', 'DNDI1246774', 'CHEMBL849', 'Neostrata Antibacterial Facial Cleanser', 'DTXCID3012498', 'Triclosan [USAN:USP:INN:BAN]', 'MFCD00800992', 'NSC 759151', 'Triclosan 10 microg/mL in Cyclohexane', 'TCL', 'COLGATE TOTAL COMPONENT TRICLOSAN', 'NCGC00159417-02', 'NCGC00159417-05', 'NCGC00159417-06', 'Stri-Dex Face Wash', 'Aquasept', 'Sapoderm', 'TRICLOSAN COMPONENT OF COLGATE TOTAL', 'Triclosanum (INN-Latin)', 'C12H7Cl3O2', 'TRICLOSAN (MART.)', 'TRICLOSAN [MART.]', 'TRICLOSAN (USP-RS)', 'TRICLOSAN [USP-RS]', 'TCS', 'TRICLOSAN (USP MONOGRAPH)', 'TRICLOSAN [USP MONOGRAPH]', 'Cloxifenol', 'Triclosan (USAN:USP:INN:BAN)', ""2-Hydroxy-2',4,4'-trichlorodiphenyl Ether"", 'SMR000471847', 'CAS-3380-34-5', 'Triclosan (USP/INN)', 'SR-01000762974', 'triclosano', 'Germasidol', 'Therazcream', 'Trichlorosan', 'Dermacare', 'EcolabDigiclean', 'EqualineLiquid', 'Freshands', 'Pacific', 'Prevens', 'Quiksan', 'Sterzac', 'Tricolsan', 'Wegmans', 'Orchid', 'Stri-Dex cleansing bar (TN)', 'Jabonito Fresh', 'Sbs Ultragreen', 'Cv Medicated', 'Forest Fresh', 'Fresh Citrus', 'Hand Cleanse', 'Sbs Ultrapink', 'Stoko Refresh', 'Tc Spraysoap', 'Tork Premium', 'Vanilla Cream', 'Rite AidLiquid', 'Foamy Mango', 'Health Stat', 'Holiday Elegance', 'Lynx medi foam', 'Purgo Ultra', 'Satin Pink', 'Antibacterial Bar', 'Deb Gold', 'Servo-stat Te', 'Thera Rx', 'Health-stat Foam', 'Servo-stat T', '1nhg', 'Purgo Satin Foam', 'Purgo Ultra Foam', 'Hand CleanseRefill', 'Antibac Foam Wash', 'Deluxe All-purpose', 'Scott Antibacterial', 'Triclosan; Irgasan', 'Servo-stat T Foam', 'Harris TeeterFoaming', 'Liquid Hand Cleanse', 'Market Basket Ultra', 'Antibacterial Foaming', 'Astound Antibacterial', 'Foaming Antibacterial', 'Foaming Antimicrobial', 'Irgaguard B1000', 'Triclosanum (Latin)', 'Anchor Foaming Mango', 'Ecocare 250', 'Fu ER Jie', 'GermicidaAntimicrobial', 'Irgasan DP 30', 'Rite AidAntibacterial', 'Wegmans Orange Scent', 'Rite AidFoaming Hand', 'BodycologyCoconut Lime', 'Deluxe Dish Detergent', 'Dt Antibacterial Hand', 'Triclosan 0.46%', 'Body WashClear Spring', 'Irgasan DP-300R', 'LE TECHNIQPEAR', 'Anti-bacterial Foaming', 'Handtastic Foamy Mango', 'Nutri VetMedicated Dog', 'White Tea Antibacterial', '3p9t', '4w9n', 'BodycologyCherry Blossom', 'BodycologyCucumber Melon', 'BodycologyWhite Gardenia', 'Kiwi Crate Liquid Hand', 'Simply Right Body Care', 'Triclosan, 0.30%', 'TOPCOANTIBACTERIAL', 'TRICLOSAN [INN]', 'AntibacterialSUNBLOSSOM', 'Foaming AntibacterialPear', 'Lysol I.C.Antimicrobial', 'Medspa Antibacterial Bar', 'Proformance Antibacterial', 'TRICLOSAN [MI]', 'ANTIBACTERIALREFILL', 'SAFEWAY CAREREFILL', 'Anti-bacterial Hand Wash', 'TRICLOSAN [HSDB]', 'TRICLOSAN [INCI]', 'TRICLOSAN [USAN]', 'Antibacterial Foamy Mango', 'Hand Cleanse-Ocean Fresh', 'Protect Antibacterial Bar', 'Safeway Home Lemon Scent', 'Shop Rite Ultra So-soft', 'Harris TeeterAntibacterial', 'TRICLOSAN [VANDF]', 'ANTIBACTERIALFOAMING', 'CAREONEANTIBACTERIAL', 'WEGMANSANTIBACTERIAL', 'Antibacterial Citrus Fresh', 'Antibacterial Hand Cleanse', 'AntibacterialCitrus Coconut', 'AntibacterialPassion Flower', 'bobbarker antibacterial bar', 'Hand Antibacterial Premium', 'Publix Ultradish Detergent', 'Safeway Home Orange Scent', 'DG BODYANTIBACTERIAL', 'ANTIBACTERIALMANDARIN', 'Epitope ID:119683', 'EZ Foam 6793', 'My Essentials Citrus Scent', 'Pro Advantage Antibacterial', 'Lever 2000 Antibacterial', 'RITE AID RENEWALPEAR', 'DERMAPROTTRICLOTREX-B', 'SCHEMBL3269', 'TC EnrichedFoamAntibacterial', 'TopCareAntibacterial Foaming', 'TRICLOSAN [WHO-DD]', 'Antibacterial Gel Hand Wash', 'Royal Antibacterial (mango)', 'Spasoap Liquid Antibacterial', '1014 Foaming Antimicrobial', 'Antibacterial Hand-Aloe Vera', 'Red Apple Antibacterial Hand', 'AntibacterialPamegranate Apple', 'LE TECHNIQSPRING FRESH', 'Antibaceterial Hand Soap Rose', 'Antibacterial Amber Hand Soap', 'ANTIBACTERIALFRESH PEAR', 'Dermacen Antimicrobial-T Hand', 'Lemon Zest Antibacterial Hand', 'MLS001066347', 'MLS001074876', 'MLS001335937', 'MLS001335938', 'Hand CleanseFresh Peach Scent', 'Hand CleanseWater Melon Scent', 'PanacheAntibacterial Body Wash', 'Health Care Personnel Handwash', 'Pear Barlet Antibacterial Hand', 'White Tea Hand and Body Wash', 'Aire-MasterFoaming AB handsoap', 'Hand CleanseCitrus Blast Scent', 'KooBoos Instant Hand Sanitizer', 'Anti-bacterial Bubble Gum Hand', 'Anti-bacterial Fresh Aloe Hand', 'Anti-bacterial Lemon Drop Hand', 'ANTIBACTERIAL FOAMINGPEAR', 'Bacti-Free tmAntibacterial Hand', 'BDBM8726', 'CVS PHARMACYANTIBACTERIAL', 'CVS Phramacy AntibacterialMelon', 'Essential Everyday Orange Scent', 'Foaming Antiseptic Hand Cleaner', 'Foaming Hand Wash Antibacterial', 'IMAGE ESSENTIALSAntibacterial', 'Reeva Antibacterial Green Apple', 'SIMPLY RIGHTANTIBACTERIAL', 'Smith and Johnson Antibacterial', 'TRICLOTREX-BANTIBACTERIAL', 'DG BODYANTIBACTERIAL HAND', 'Proformance Series Antibacterial', 'STUDIO 35SPRING MORNING', 'TRICLOSAN [ORANGE BOOK]', 'Antibacterial Liquid Soap Refill', 'CVS Antibacterial FoamingKitchen', 'Family Dollar Antibacterial Hand', 'Hand Guard Foaming Antimicrobial', 'Personal Care Antibacterial Hand', 'Stoko Refresh Food Handler Foam', 'Xtracare Foaming Facial Cleanser', 'CAREONEVANILLA BROWN SUGAR', 'GOJO E2 Foam Sanitizing So ap', 'Jisberry Antibacterial Handlotion', 'Lucky Supersoft AntibacterialHand', 'NoxzemaBacteria Fighting Cleanser', 'RITE AID RENEWALWHITE TEA', 'simple pleasuresantibacterial hand', 'SIMPLY RIGHTSPARKLING MIST', 'Antibaceterial Hand Soap Lavender', 'ANTIBACTERIAL FOAMINGREFILL', 'ANTIBACTERIALCUCUMBER MELON', 'ANTIBACTERIALSPARKLING MIST', 'CVS PHARMACYPEAR WHITE TEA', 'D08AE04', 'D09AA06', 'EQUATEANTIBACTERIAL FOAMING', 'MEIJERANTIBACTERIAL FOAMING', 'Oil Free Foaming Facial Cleanser', 'Perfect Purity Antibacterial Gold', 'Raggedy Ann and AndyCotton Candy', 'ClearskinPore Penetrating Cleanser', 'CVS PHARMACYMANDARIN CITRUS', 'Image EssentialsAntibacterial Gold', 'Powerhouse Fresh Scent Ultra Dish', 'Skintegrity Antibacterial HandBlue', 'Soft Care Foam Antibacterial Hand', 'Antibacterial Body WashMoisturizing', 'Antibacterial FoamingCucumber Melon', 'Foaming AntibacterialCucumber Melon', 'HMS2093L17', 'HMS2270M06', 'HMS3259K19', 'HMS3715H11', 'HMS3872N03', 'Mandarin Orange Antibacterial Hand', 'Pharmakon1600-01505465', 'WegmansAntibacterial Cucumber Melon', 'Zep Professional Healthcare Worker', 'Anti-bacterial Blue Raspberry Hand', 'Antibacterial Foaming Hand Cleanser', 'ANTIBACTERIAL FOAMINGCOMPLETE', 'ANTIBACTERIAL FOAMINGORIGINAL', 'ANTIBACTERIAL FOAMINGPLUMERIA', 'ANTIBACTERIALFOR THE KITCHEN', 'Dignity Health Medspa Antibacterial', 'Dt Antibacterial Foaming Hand Wash', 'Exchange Select Ultra Citrus Scent', 'FOAMING ANTIBACTERIALPLUMERIA', 'Hand Cleanse-Strawberry Pomegranate', 'Health Smart Antibacterial Original', 'IMAGE ESSENTIALSSPRING FRESH', 'Irgasan, >=97.0% (HPLC)', 'Anti-bacterial Strawberry Kiss Hand', 'Bebelle for Kids Antibacterial Hand', 'FREDSANTIBACTERIAL FRESH PEAR', 'Hill Country EssentialsAntibacterial', 'HY-B1119', 'Nu SkinAntibacterial Body Cleansing', 'Raggedy Ann and AndyTropical Breeze', 'RITE AID RENEWALANTIBACTERIAL', 'RITE AID RENEWALCLEAR SPRING', 'Soft Care Neutra Germ Antibacterial', 'XtraCare Antibacterial Hand Cleanse', 'ANTIBACTERIAL FOAMINGCRANBERRY', 'ORCHIDCACTUS FLOWER AND MANGO', 'Tox21_111648', 'Tox21_400079', 'ANTIBACTERIAL FOAMINGGREEN TEA', 'Antibacterial Hand-Ocean Fresh Scent', 'ANTIBACTERIALLIGHT MOISTURIZERS', 'DP 300', 'NSC759151', 's4541', 'Soft Care Foaming Antibacterial Hand', 'ANTIBACTERIAL FOAMINGFRESH PEAR', 'ANTIBACTERIAL FOAMINGPEAR SCENT', 'CVS PHARMACYCLEAN ANTIBACTERIAL', 'Deb Med Antibacterial Foam Hand Wash', 'Dermacen Foaming Antimicrobial-T Hand', 'Liquid Nature Antibacterial Hand Soap', 'Moisturizing Anti-bacterial Hand Soap', 'Spa Originals Antibacterial Gold Hand', 'TOPCAREANTIBACTERIAL FRESH PEAR', 'AKOS015850380', 'ANTIBACTERIAL FOAMINGPOMEGRANATE', 'Antibacterial Hand-Vanilla Brown Sugar', 'ANTIBACTERIALMANDARIN AND POMELO', 'Health Smart Antibacterial Spring Rain', 'Lucky Antibacterial Hand SoapSupersoft', 'Soft Care Antiseptic Skin Cleanser II', 'Spasoap Liquid Antibacterial 2x Ultra', 'Stoko Refresh 4in1 Food Handler Foam', 'Tox21_111648_1', 'Wegmans Ultra Dishwashing Orange Scent', 'Ben E. KeithAntibacterial Hand Cleaner', 'CCG-213459', 'CH-3635', 'CS-4718', 'DB08604', 'KS-5356', 'Natural Concept Body WashSpring Breeze', 'NC00516', 'Royal Antibacterial (coconut and Lime)', 'Soft Care Foam Antibacterial Hand Soap', 'Theochem White Tea Hand and Body Wash', 'Aire-MasterAntibacterial Liquid Handsoap', 'ANTIBACTERIAL FOAMINGBERRY MEDLEY', 'Candy Apple Anti Bacterial Foaming Hand', 'Clean and Refresh Body WashMoisturizing', 'Scott Clear Antibacterial Skin Cleanser', 'TC EnrichedlotionAntibacterial Hand Wash', 'USEPA/OPP Pesticide Code: 054901', 'Antibacterial Foaming Hand Sp Lemongrass', 'AURORAANTIBACTERIAL BASIL KEY LIME', 'Cotton Candy Anti Bacterial Foaming Hand', 'Ecosave Lavender Antibacterial Hand Soap', 'EQUATESPRING SHOWERS ANTIBACTERIAL', 'NaturalsAntibacterial Liquid Soap Vanilla', 'NCGC00159417-03', 'NCGC00159417-04', 'NCGC00159417-07', 'NCGC00159417-08', 'Pear Blossom Antibacterial Gel Hand Wash', 'Piranha Brand Foaming Antibacterial Hand', 'Shopko Antibacterial Deep Cleansing Hand', 'simple pleasuresantibacterial foaming hand', 'Soft Care Foam Select Antibacterial Hand', ""2,4,4'-trichloro-2'-hydroxydiphenylethe"", 'AC-10667', 'Antibaceterial Hand Soap Golden Sunflower', 'ANTIBACTERIAL FOAMINGOLIVE AND ALOE', 'Health Smart Antibacterial Cucumber Melon', 'Mango Madness Anti Bacterial Foaming Hand', 'SIMPLY RIGHT BODY CAREANTIBACTERIAL', '5-chloro-2-(2, 4-dichlorophenoxy)phenol', 'ANTIBACTERIALMANDARIN AND GRAPEFRUIT', 'ANTIBACTERIALWITH LIGHT MOISTURIZERS', 'Clario Foaming Antibacterial Skin Cleanser', 'Clean and Refreshing Body WashSpring Fresh', 'Dalan Antibacterial Deodorant Ocean Breeze', 'Dalan Ocean Breeze Antibacterial Deodorant', 'Debmed Antimicrobial Body Wash and Shampoo', 'LE TECHNIQFOAMING ANTIBACTERIAL HAND', 'Personal Care Antibacterial Hand-Raspberry', 'Royal Antibacterial Raspberry Hand Cleanse', 'SBI-0206807.P001', 'Shopko Antibacterial Foaming Hand Cleanser', 'Source Antibacterial Foaming Hand Original', 'TRICLOTREX-BANTIBACTERIAL (NEUTRAL)', 'XtraCare Antibacterial Hand CleanseOriginal', 'Antibacterial Body WashSpring Water 2 in 1', 'Dial Mountain Fresh Antibacterial Body Wash', 'Health Smart Antibacterial Sweet Pea Orchid', 'Hill Country EssentialsAntibacterial Foaming', 'Husky 575 Foaming Antiseptic Hand Cleaner', 'Shopko Antibacterial Foaming Hand Sanitizer', 'SIMPLY RIGHT BODY CARESPARKLING MIST', 'Vanilla Cupcake Anti Bacterial Foaming Hand', '5-chloro-2-(2,4-di-chloro-phenoxy)-phenol', 'ANTIBACTERIALLIGHT MOISTURIZERS REFILL', 'AURORAANTIBACTERIAL APPLE SUMMER BERRY', 'Caribbean Escape Anti Bacterial Foaming Hand', 'Dalan Antibacterial Deodorant Golden Tropics', 'Dalan Golden Tropics Antibacterial Deodorant', 'Dial Aloe Antibacterial Soapwith Moisturizer', 'Dial Gold Antibacterial Soapwith Moisturizer', 'Dial Tropical Escape Antibacterial Body Wash', 'Family DollarFoaming Antibacterial Hand Wash', 'Health Smart Antibacterial Lavender Chamomile', 'Instant Hand Sanitizing Spray with Aloe Vera', 'Jasmine Tea and Basil Antibacterial Hand Sp', 'NS00010282', 'Personal Care Antibacterial Hand-Fresh Melon', 'Personal Care Antibacterial Hand-Fresh Peach', 'Prevail Lemongrass Scented Antibacterial Hand', 'Prevail White Tea Scented Antibacterial Hand', 'PROVON Medicated Ltion S oap with Triclosan', 'Publix Ultradish Detergent Green Apple Scent', 'T1872', 'WEGMANSANTIBACTERIAL WITH MOISTURIZERS', 'Antibacterial Hand Sp With Light Moisturizers', 'AURORAANTIBACTERIAL VANILLA BROWN SUGAR', 'Dalan Antibacterial Deodorant Spring Freshness', 'Dalan Spring Freshness Antibacterial Deodorant', 'Gold Antibacterial Hand Soap With Moisturizer', 'IMAGE ESSENTIALSANTIBACTERIAL HAND GOLD', 'Personal Care Antibacterial Foaming Hand Wash', 'Prevail Pomegranate Scented Antibacterial Hand', 'Royal Antibacterial Orange Berry Hand Cleanse', 'Royal Antibacterial Passion Plum Hand Cleanse', 'Soft Care Foam Select Antibacterial Triclosan', 'Antibacterial Foaming Hand Sp Cherry and Almond', 'Antibacterial Hand-Strawberry Pomegranate Scent', 'Aromafields Jasmine Scented Anti-bacterial Hand', 'D06226', 'D70549', 'Naturals Cucumber and MelonAnti Bacterial Hand', 'ORCHID BY H E BWHITE LAVENDER AND MINT', 'Personal Care Oil Free Foaming Facial Cleanser', 'Royal Antibacterial Tropical Fruit Hand Cleanse', 'S00100', 'Softone Luxury Foam Antibacterial Skin Cleanser', 'XtraCare Antibacterial Hand CleanseFresh Citrus', '5-Chloro-2-(2,4-dichlorophenoxy)phenol, 97%', 'AB00698074_08', 'Antibacterial Foaming Hand Sp Cucumber and Melon', 'ANTIBACTERIAL HAND SOAPFOR SENSITIVE SKIN', 'Aromafields Lavender Scented Anti-bacterial Hand', 'Aromafields Plumeria Scented Anti-bacterial Hand', 'AURORAANTIBACTERIAL JAPANESE FLOWER GARDEN', 'Cardinal Health Antimicrobial Soap With Triclosan', 'Dalan Covex Antibacterial Deodorant Soft Hygiene', 'Dalan Therapy Antibacterial and Odor Neutralizer', 'Elf Milk and Honey Cleansing Anti-bacterial Hand', 'EN300-1272333', 'Gojo Antibacterial Foam Handwash Triclosan Liquid', 'Healing Waters Sweet Pea Antibacterial Hand Soap', 'LE TECHNIQMORNING MIST ANTIBACTERIAL HAND', 'Natural Extensions Antibacterial Liquid Hand Wash', 'Naturals Pomegranate and MangoAnti-Bacterial Hand', 'Pacific Anti-bacterial Hand Cleanse Kiwi Essence', 'RITE AID RENEWALANTIBACTERIAL CLEAR SPRING', 'Roccos Old School Tattoo BalmAnti Bacterial Wash', 'Signature Care Antibacterial Foaming Moisturizing', 'Triclosan, Antibiotic for Culture Media Use Only', 'A821950', 'Antibacterial Clean and SmoothGentle Skin Cleanser', 'ANTIBACTERIAL FOAMING HAND SPCLEAN AND MILD', 'Aromafields Tiger Lily Scented Anti-bacterial Hand', 'AURORAANTIBACTERIAL COCONUT TROPICAL ISLAND', 'CARE ONE Antibacterial Foaming Hand SoapGreen Tea', 'HILL COUNTRY ESSENTIALSLAVENDER AND JASMINE', 'Home 360 Ultra Dish Detergent Green Apple Scent', 'LE TECHNIQ ANTIBACTERIALVANILLA BROWN SUGAR', 'Medicated Soft N SureHealthcare Personnel Handwash', 'Natural Extensions Antibacterial Foaming Hand Wash', 'Pacific Anti-bacterial Hand Cleanse Peach Essence', 'Q408646', 'Soft Care Neutra Germ Fragrance Free Antibacterial', 'Soft Care Neutra-germ Antibacterial Fragrance Free', 'XtraCare Antibacterial Hand CleanseMountain Spring', '2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol', 'Aeroscent Milk and Honey Antibacterial Moisturizing', 'Antibacterial Hand Sp With Light Moisturizers Refill', 'Aromafields Jasmine Scented Antibacterial Hand Wash', 'Aromafields Lavender Scented Antibacterial Hand Wash', 'Aromafields Plumeria Scented Antibacterial Hand Wash', 'Dalan Covex Antibacterial Deodorant Maximum Hygiene', 'Dalan Covex Antibacterial Deodorant Natural Hygiene', 'Dial Clear and Refresh Antibacterial Hand SoapClear', 'Dial Spring Water Antibacterial Soapwith Moisturizer', 'Hand Wash Nettoyant Pour Les Mains Orange PekoeNone', 'Healing Waters Cucumber Mint Antibacterial Hand Soap', 'Healthy Accents Antibacterial Body WashSpring Fresh', 'Holiday EleganceFrosted GingerbreFrosted Gingerbread', 'Jasmine Rose Hand Wash Nettoyant Pour Les MainsNone', 'Q-201866', 'Signature Care Antibacterial Foaming Hand Pear Scent', 'SR-01000762974-2', 'SR-01000762974-3', 'Anti-Bacterial Moisturizing HandPumpkin Caramel Latte', 'ANTIBACTERIAL HAND SOAPWITH LIGHT MOISTURIZERS', 'ANTIBACTERIAL HSOAPFRESH AND LIGHT SCENT-REFILL', 'Aromafields Tiger Lily Scented Antibacterial Hand Wash', 'BRD-K41731458-001-04-5', 'BRD-K41731458-001-09-4', 'Dial White Tea and Vitamin E Antibacterial Hand Soap', 'Fresh Picked Strawberries Anti Bacterial Foaming Hand', 'Island Spring Antibacterial Body Washwith Moisturizers', 'Our Family Dish and Antibacterial Citrus Burst Scent', 'Pacific Anti-bacterial Hand Cleanse Blueberry Essence', 'Pacific Anti-bacterial Hand Cleanse Strawberry Essence', 'Pacific GardenAntimicrobial, Fragrance Free, Dye Free', 'Pacific GardenAntimicrobial, Pacific Citrus, Mandarin', 'PRICE CHOPPERPUMPKIN SPICE ANTIBACTERIAL FOAMING', 'Triclosan, certified reference material, TraceCERT(R)', 'CHINESE HERB ESSENCE BACTERIOSTATIC FOAMING AGENT', 'Dalan Antibacterial Deodorant Ocean Breeze Regenerating', 'Dial Complete Antibacterial Foaming Hand WashHello Kitty', 'Dial Country Orchard Antibacterial Soapwith Moisturizer', 'Dial Mountain Fresh Antibacterial Soapwith Moisturizers', 'F2173-0825', 'Foaming Antibacterial Hand Soap with Aloe and Vitamin E', 'Hand Wash Nettoyant Pour Les Mains Citrus CilantroNone', 'Hand Wash Nettoyant Pour Les Mains Plum GrapefruitNone', 'Hand Wash Nettoyant Pour Les Mains Vallina TuberoseNone', 'Healing Waters Mandarin Vanilla Antibacterial Hand Soap', 'Pier 1 Imports Lily Flower Anti-bacterial Hand WashN/A', 'Pier 1 Imports Ocean Water Anti-bacterial Hand WashN/A', 'Pier 1 Imports Sweet Cherry Anti-bacterial Hand WashN/A', 'Pier 1 Imports Sweet Grape Anti-bacterial Hand WashN/A', 'Pier 1 Imports Sweet Orange Anti-bacterial Hand WashN/A', 'Pier 1 Imports Warm Vanilla Anti-bacterial Hand WashN/A', 'XtraCare Antibacterial Hand CleanseStrawberry Pomegranate', 'All Day Freshness Antibacterial Body Wash With Moisturizer', 'Bodycology White Gardenia Anti-bacterial Foaming Hand Soap', 'Dial Lavender and Twilight Jasmine Antibacterial Body Wash', 'Pier 1 Imports Coconut Breeze Anti-bacterial Hand WashN/A', 'Pier 1 Imports Cool Watermelon Anti-bacterial Hand WashN/A', 'White Lavender and Mint Antibacterial Moisturizing Hand Sp', 'Bodycology Peppermint Sugar Anti-bacterial Scrubbing Hand Soap', 'Bodycology White Gardenia Anti-bacterial Scrubbing Hand Soap', 'Cactus Flower and Mango Antibacterial Deep Cleansing Hand Sp', 'Cactus Flower and Mango Antibacterial Gentle Foaming Hand Sp', 'Dial Pomeganate and Tangerine Antibacterial Soapwith Moisturizer', 'Ecosave Grapefruit and Lemongrass Soap Antibacterial Hand Soap', 'Ecosave Japanese Cherry Blossom Soap Antibacterial Hand Soap', 'enMotionAntimicrobial with Moisturizers, Tranquil Aloe, Green', 'Gojo Antibacterial Plum Scent Foam Handwash Triclosan Liquid', 'Pier 1 Imports Granny Smith Apple Anti-bacterial Hand WashN/A', 'Royal Antibacterial (apple and Pear) Moisturizing Hand Cleanse', 'SPARKLING MISTANTIBACTERIAL CLEANSER WITH MOISTURIZERS', 'Triclosan, United States Pharmacopeia (USP) Reference Standard', 'White Lavendar and Mint Antibacterial Gentle Foaming Hand Sp', 'Bodycology Sparkling Cranberry Anti-bacterial Scrubbing Hand Soap', 'Dial Complete Antibacterial Foaming Hand WashWhite Tea and Vitamin E', 'enMotionAntimicrobial with Moisturizers, Fragrance free, dye free', 'HFS Antimicrobial Foam Hand So ap with Triclosan-Triclosan Liquid', 'Holiday EleganceFrosted GingerbreFrosted GingerbreFrosted Gingerbread', 'Holiday ElegancePeppermint Twist Peppermint TwistPeppermint Twist', 'IMAGE ESSENTIALSANTIBACTERIAL HAND MANDARIN AND GRAPEFRUIT', 'ORCHID BY H E BANTIBACTERIAL HAND WHITE LAVENDER AND MINT', 'Pier 1 Imports Citrus and Sunflowers Anti-bacterial Hand WashN/A', 'Royal Antibacterial (coconut and Lime) Moisturizing Hand Cleanse', 'Vanilla Cream and Apple Blossom Antibacterial Moisturizing Hand Sp', 'Antibacterial Mandarin and Grapefruit HandsoapGentle Cleansing Formula', 'Kindest Kare Antimicrobial Foaming HandwashHealthcare Personnel Handwash', 'ORCHID BY H E BANTIBACTERIAL MOISTURIZING VANILLA AND APPLE BLOSSOM', 'Triclosan, Pharmaceutical Secondary Standard; Certified Reference Material', 'Dial Complete Antibacterial Foaming Hand Wash with LotionClean Citrus, Gentle on skin', 'Dial Complete Antibacterial Foaming Hand Wash with LotionCool Plum, Gentle on skin', 'Dial Complete Antibacterial Foaming Hand Wash with LotionCranberry with Antioxidants', 'Dial Complete Antibacterial Foaming Hand Wash with LotionFresh Pear with Lotion', 'Dial Complete Antibacterial Foaming Hand Wash with LotionIced Cranberry, Gentle on Skin', 'Dial Complete Antibacterial Foaming Hand Wash with LotionOriginal Scent, Gentle on skin', 'Dial Complete Antibacterial Foaming Hand Wash with LotionSoothing White Tea, Gentle on skin', 'Dial Complete Antibacterial Foaming Hand Washholiday line holiday lineholiday line', 'ORCHID BY H E BCACTUS FLOWER AND MANGO ANTIBACTERIAL GENTLE FOAMING HAND', 'Berkley Jensen Hypoallergenic Antibacterial Hand Soap SoapEnriched with Vitamin E and Aloe Vera Moisturizers', 'Dial Complete Antibacterial Foaming Hand Wash with LotionGentle on Skin, Frosted Pear with Lotion', 'Dial Complete Antibacterial Foaming Hand Washkitchen crisp limkitchen crisp limkitchen crisp lime', 'triclosan', 'Triclosan', '3380-34-5']"	287.951163	3.7574700000000014	negative	mcedrug	pluskal_fda_drugs_5005_D8_id
NOPFSRXAKWQILS-UHFFFAOYSA-N	NOPFSRXAKWQILS	CCCCCCCCCCCCCCCCCCCCCCO	CCCCCCCCCCCCCCCCCCCCCCO	1-DOCOSANOL	['1-DOCOSANOL', 'Docosanol', 'docosan-1-ol', 'Behenyl alcohol', '661-19-8', 'Behenic alcohol', 'n-Docosanol', 'Abreva', 'Docosyl alcohol', 'Lidavol', 'Tadenan', 'Stenol 1822', 'Lidakol', 'Lanette 22', 'Stenol 1822A', 'Docosanol [USAN]', 'Nacol 22-97', 'IK 2', '30303-65-2', 'NAA 422', 'IK.2', 'NSC 8407', 'HSDB 5739', 'NSC-8407', 'EINECS 211-546-6', 'UNII-9G1OE216XY', 'Docosanol (Abreva)', 'Docosanol (USAN)', 'BRN 1770470', '9G1OE216XY', 'CCRIS 8943', 'DTXSID4027286', 'CHEBI:31000', 'AI3-36489', 'DTXCID907286', 'NSC8407', 'EC 211-546-6', '4-01-00-01906 (Beilstein Handbook Reference)', 'MFCD00002939', 'NCGC00159370-02', 'DOCOSANOL (II)', 'DOCOSANOL [II]', 'DOCOSANOL (MART.)', 'DOCOSANOL [MART.]', 'Docosanol (VAN)', 'C22H46O', 'Erazaban', 'Herepair', 'Healip', 'Cachalot BE-22', 'Abreva (TN)', 'Loxiol VPG 1451', 'n-Docosan-1-ol', 'Docosanol-(1)', '1-Docosanol, 98%', 'Cold Sore Fever Blister', 'DOCOSANOL [HSDB]', 'DOCOSANOL [VANDF]', 'N-DOCOSANOL [MI]', 'DOCOSANOL [WHO-DD]', 'SCHEMBL51925', 'BEHENYL ALCOHOL [INCI]', 'DOCOSANOL [ORANGE BOOK]', 'CHEMBL1200453', 'Cold Sore Fever Blister Treatment', 'HMS2093P22', 'Pharmakon1600-01505729', 'HY-B0222', 'Tox21_111611', 'LMFA05000008', 'NSC759235', 's1637', 'AKOS015902887', 'CCG-213539', 'DB00632', 'NSC-759235', 'Behenyl alcohol, AI3-36489, Behenic alcohol, 1-Docosanol, Docosyl alcohol, IK-2, Tadenan', 'NCGC00159370-03', 'NCGC00159370-04', 'NCGC00159370-05', '1-Docosanol, purum, >=97.0% (GC)', 'AC-19852', 'CAS-661-19-8', 'SBI-0206938.P001', 'AM20100601', 'D0964', 'FT-0622609', 'NS00009524', 'D03884', 'D70615', 'AB01563123_01', 'AB01563123_02', 'EN300-6495479', 'SR-05000001915', 'Q3033497', 'SR-05000001915-1', 'A3D72D45-625E-49B5-B0FC-394010B3485D', 'InChI=1/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H', '1-DOCOSANOL', '1-Docosanol', '661-19-8']	326.354866	7.800600000000008	missing	mcedrug	pluskal_fda_drugs_5005_D8_id
NJDRXTDGYFKORP-LLVKDONJSA-N	NJDRXTDGYFKORP	CC1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2	C[C@H]1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2	Garenoxacin	['Garenoxacin', '194804-75-6', 'Ganefloxacin', 'T-3811', 'Garenfloxacin', '(R)-1-Cyclopropyl-8-(difluoromethoxy)-7-(1-methylisoindolin-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'T 3811', 'BMS284756', '1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid', 'BMS-284756', 'V72H9867WB', '1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '194804-75-6 pound not223652-90-2', 'NCGC00181770-01', 'Garenoxacin [INN:BAN]', 'BMS 284756 (*Mesylate salt*)', 'garenoxacine', 'garenoxacino', 'garenoxacinum', 'UNII-V72H9867WB', 'T-3811MEa', 'BMS-284756 (*Mesylate salt*)', 'GARENOXACIN [MI]', 'GARENOXACIN [INN]', 'GARENOXACIN [MART.]', 'GARENOXACIN [WHO-DD]', 'CHEMBL215303', 'SCHEMBL2103727', 'GTPL12402', 'AMY8881', 'DTXSID30173135', 'CHEBI:131716', 'BCPP000224', 'BCP01415', 'EX-A3040', 'BDBM50481219', 's5908', 'AKOS015920281', 'BCP9000709', 'CS-4989', 'DB06160', '1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methylisoindolin-5-yl]-4-oxo-quinoline-3-carboxylic acid', '1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid', 'HY-17460', 'NS00069130', 'J-012614', 'J-521409', 'Q3758306', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2, 3-dihydro-1H-5-isoindolyl)-4-oxo-1, 4-dihydro-3-quinolinecarboxylic acid', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinoline-carboxylic acid', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', 'Garenoxacin mesylate hydrate', '223652-90-2', 'Garenoxacin mesylate', 'Garenoxacin mesilate', 'Geninax', 'Garenoxacin mesylate [USAN]', 'Garenoxacin (Mesylate hydrate)', 'BMS-284756-01', 'T-3811ME', 'OXI6EF55FR', 'Garenoxacin mesilate hydrate', 'Garenoxacin mesilate monohydrate', 'DTXSID4048644', 'Garenoxacin mesylate monohydrate', '(R)-1-cyclopropyl-8-(difluoromethoxy)-7-(1-methylisoindolin-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfonic acid (1:1) hydrate', 'Garenoxacin mesylate (USAN)', '1-Cyclopropyl-8-(difluoromethoxy)-7-((1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid monomethanesulfonate monohydrate', 'DTXCID1028570', 'Garenoxacin methanesulfonate', 'Garenoxacin mesilate hydrate (JAN)', 'Garenoxacin mesylate anhydrous', '3-Quinolinecarboxylic acid, 1-cyclopropyl-8-(difluoromethoxy)-7-((1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl)-1,4-dihydro-4-oxo-, monomethanesulfonate, monohydrate', 'GARENOXACIN MESILATE HYDRATE [JAN]', 'CAS-223652-90-2', 'UNII-OXI6EF55FR', 'Inforce', '1-cyclopropyl-8-(difluoromethoxy)-7-[(1r)-1-methyl-2,3-dihydro-1h-isoindol-5-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid monomethanesulfonate monohydrate', 'Garenoxacinmesylatehydrate', 'SCHEMBL2898521', 'CHEMBL3183451', 'BCP08676', 'Tox21_112995', 'HY-17460A', 'MFCD12031996', 'Tox21_112995_1', 'CS-4990', 'NCGC00181770-02', '1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid methanesulfonate hydrate', '3-Quinolinecarboxylic acid,1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-, monomethanesulfonate, monohydrate', 'BS-42402', 'GARENOXACIN METHANESULFONATE MONOHYDRATE', 'A25164', 'D02540', 'O10157', 'GARENOXACIN MESILATE MONOHYDRATE [MART.]', 'GARENOXACIN MESILATE MONOHYDRATE [WHO-DD]', 'Garenoxacin mesylate monohydrate, >=98% (HPLC)', 'GARENOXACIN METHANESULFONATE MONOHYDRATE [MI]', 'Q27285909', '(R)-1-cyclopropyl-8-(difluoromethoxy)-7-(1-methylisoindolin-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfoni', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinoline-carboxylic acid methanesulfonate monohydrate', '(R)-1-cyclopropyl-8-difluoromethoxy-7-(1-methyl-2,3-dihydro-1H-5-isoindolyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid methanesulfonate monohydrate', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-5-ISOINDOLYL)-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID MESILATE MONOHYDRATE', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-5-ISOINDOLYL)-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID MESYLATE MONOHYDRATE', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-ISOINDOL-5-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID METHANESULFONATE HYDRATE', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-ISOINDOL-5-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID METHANESULPHONATE HYDRATE', '1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-1-METHYL-2,3-DIHYDRO-1H-ISOINDOL-5-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID MONOMETHANESULPHONATE MONOHYDRATE', '1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2, 3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate', '1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate', '3-QUINOLINECARBOXYLIC ACID, 1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-2,3-DIHYDRO-1-METHYL-1H-ISOINDOL-5-YL)-1,4-DIHYDRO-4-OXO-, METHANESULFONATE, HYDRATE (1:1:1)', '3-QUINOLINECARBOXYLIC ACID, 1-CYCLOPROPYL-8-(DIFLUOROMETHOXY)-7-((1R)-2,3-DIHYDRO-1-METHYL-1H-ISOINDOL-5-YL)-1,4-DIHYDRO-4-OXO-, METHANESULPHONATE, HYDRATE (1:1:1)', 'Garenoxacin', 'Garenoxacin (Mesylate hydrate)', '223652-90-2']	426.139114	3.9321100000000015	positive	mcedrug	pluskal_fda_drugs_5005_D8_id
BVPWJMCABCPUQY-UHFFFAOYSA-N	BVPWJMCABCPUQY	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1	Clebopride	"['Clebopride', '55905-53-8', 'Cleboril', '4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide', 'LAS 9273', 'EINECS 259-885-9', ""N-(1'-Benzyl-4'-piperidyl)-2-methoxy-4-amino-5-chlorobenzamide"", '4-Amino-N-(1-benzyl-4-piperidyl)-5-chloro-o-anisamide', 'CHEMBL325109', 'LAS-9273', 'Clanzol', 'Cleprid', 'Motilex', 'Amicos', 'Clast', 'Clebopride (USAN)', 'I0A84520Y9', 'clebopride malate', 'CLEBOPRIDE [USAN]', 'BENZAMIDE, 4-AMINO-5-CHLORO-2-METHOXY-N-(1-(PHENYLMETHYL)-4-PIPERIDINYL)-', 'Clebopride hydrogen malate', 'Cleboprida', 'Clebopridum', 'Clebopridum [INN-Latin]', '4-Amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]benzamide', 'Cleboprida [INN-Spanish]', 'NCGC00016951-01', 'CAS-84370-95-6', 'BRN 0493934', 'Clebopride [USAN:INN:BAN]', 'UNII-I0A84520Y9', '4-AMINO-5-CHLORO-2-METHOXY-N-(1-(PHENYLMETHYL)-4-PIPERIDINYL)BENZAMIDE', 'Clebopride,(S)', 'Cleboril (TN)', 'Spectrum_001692', 'CLEBOPRIDE [MI]', 'SpecPlus_000752', '4-Amino-5-chloro-2-methoxy-N-(1-benzyl-4-piperidyl)benzamide', 'CLEBOPRIDE [INN]', 'Prestwick0_000380', 'Prestwick1_000380', 'Prestwick2_000380', 'Prestwick3_000380', 'Spectrum2_000767', 'Spectrum3_001997', 'Spectrum4_000083', 'Spectrum5_001571', 'CLEBOPRIDE [MART.]', 'CLEBOPRIDE [WHO-DD]', 'SCHEMBL25710', 'BSPBio_000539', 'BSPBio_003597', 'KBioGR_000346', 'KBioSS_002172', '5-22-08-00086 (Beilstein Handbook Reference)', 'DivK1c_006848', 'SPBio_000814', 'SPBio_002460', 'BPBio1_000593', 'DTXSID7022831', 'SCHEMBL25259199', 'CHEBI:92309', 'KBio1_001792', 'KBio2_002172', 'KBio2_004740', 'KBio2_007308', 'KBio3_003039', 'BDBM50132693', 'AKOS027420458', 'DB13511', 'NCGC00016951-02', 'NCGC00016951-03', 'NCGC00177974-01', 'NCGC00177974-02', 'AB00053707', 'NS00033420', '(5-Thiazolyl)methyl-(4-nitrophenyl)carbonate', 'D03534', '4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-', 'L000785', 'Q5131021', 'BRD-K17294426-050-05-7', '4-amino-N-(1-benzyl-4-piperidinyl)-5-chloro-2-methoxybenzamide', '4-Amino-N-(1-benzyl-piperidin-4-yl)-5-chloro-2-methoxy-benzamide', '4-amino-5-chloro-2-(methyloxy)-N-[1-(phenylmethyl)piperidin-4-yl]benzamide', '4-Amino-N-(1-benzyl-piperidin-4-yl)-5-chloro-2-methoxy-benzamide(Clebopride)', 'Clebopride (malate)', '57645-91-7', 'Clebopride', 'Clebopride (malate)', '57645-91-7']"	373.155705	2.3727600000000004	positive	mcedrug	pluskal_fda_drugs_5005_D8_id
KSGXQBZTULBEEQ-UHFFFAOYSA-N	KSGXQBZTULBEEQ	CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1	CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1	ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate	"[""ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", ""ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", 'MLS006010034', 'KSGXQBZTULBEEQ-UHFFFAOYSA-N', 'HMS3655H04', 'BCP02864', 'AKOS026749886', 'NCGC00262929-02', 'SMR004701211', 'SW219397-1', '1-methyl-[n-[4-(n-n-hexyloxycarbonylamidino)phenyl]aminomethyl]benzimidazol-5-yl-carboxylic acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide', '1-methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide', '1-Methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide', '1-methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]amino methyl]benzimidazol-5-yl-carboxylicacid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl) amide', 'ethyl 3-[(2-{[4-(hexyloxycarbonylamino-imino-methyl)-phenylamino]-methyl}-1-methyl-1H-benzimidazole-5-carbonyl)-pyridin-2-yl-amino]-propionate', 'Dabigatran etexilate', '211915-06-9', 'Prazaxa', 'BIBR 1048', 'Pradax', 'BIBR 1048 BS RS1', 'DTXSID4057681', '2E18WX195X', 'UNII-2E18WX195X', 'DTXCID5031470', 'PRADAXA (DABIGATRAN ETEXILATE)', '1610666-09-5', 'EC 606-722-8', 'Ethyl 3-(((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate', 'Hexyl 2-(4-(((5-((3-ethoxy-3-oxopropyl)(pyridin-2-yl)carbamoyl)-1-methyl-1H-benzo[d]imidazol-2-yl)methyl)amino)benzylidene)hydrazinecarboxylate', 'DABIGATRAN ETEXILATE (MART.)', 'DABIGATRAN ETEXILATE [MART.]', 'beta-Alanin,N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-ethylester', 'ethyl 3-(1-{2-[({4-[amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate', 'Ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate', 'dabigatran-etexilate', 'ETHYL 3-(((2-(((4-(((HEXYLOXY)CARBONYL)CARBAMIMIDOYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)(PYRIDIN-2-YL)AMINO)PROPANOATE', 'Ethyl 3-{[(2-{[(4-{[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate', 'Etexilate, Dabigatran', 'Dabigatran etexilate [INN]', 'Dabigatran etexilate- Bio-X', 'BIBR1048', 'GTPL6379', 'AMY4198', 'DABIGATRAN ETEXILATE [MI]', 'HMS3744O05', 'DABIGATRAN ETEXILATE [USAN]', 'BIBR-1048 (Dabigatran etexilate)', 'DABIGATRAN ETEXILATE [VANDF]', 'Tox21_113924', 'MFCD18385005', 'DABIGATRAN ETEXILATE [WHO-DD]', 'AKOS015951090', 'Dabigatran etexilate [USAN:INN:BAN]', 'CCG-270280', 'CS-0530', 'DB06695', 'SB19225', 'NCGC00262929-01', 'NCGC00262929-10', 'AC-22314', 'BD164344', 'HY-10274', 'CAS-211915-06-9', 'D5904', 'NS00007001', 'EN300-1708005', 'Z2235811583', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER', '1019206-66-6', 'beta-Alanine, N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester', ""ethyl (Z)-3-(2-(((4-(N'-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate"", 'Ethyl 3-[[[4-[[[(hexyloxyl)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino] propanoate (INN)', 'Ethyl 3-{1-[2-({[4-({[(hexyloxy)carbonyl]amino}methanimidoyl)phenyl]amino}methyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoate', ""ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", 'Dabigatran etexilate', '211915-06-9']"	627.316917	4.248830000000003	both	mcedrug	pluskal_fda_drugs_5005_D8_id
DPWPWRLQFGFJFI-UHFFFAOYSA-N	DPWPWRLQFGFJFI	C#CCN(C)Cc1ccccc1	C#CCN(C)Cc1ccccc1	pargyline	['pargyline', '555-57-7', 'N-Methyl-N-propargylbenzylamine', 'Pargylamine', 'Paragyline', 'N-benzyl-N-methylprop-2-yn-1-amine', 'Eudatin', 'Supirdyl', 'Pargylin', 'Eutonyl', 'N-Methyl-N-2-propynylbenzylamine', 'Benzyl-methyl-2-propinylamin', 'Benzenemethanamine, N-methyl-N-2-propynyl-', 'Benzylmethylpropargylamine', 'N-Benzyl-N-methyl-2-propynylamine', 'N-Methyl-N-benzylpropynylamine', 'Eutron', 'Methylbenzylpropynylamine', 'MO 911', 'N-Benzyl-N-methyl-2-propyn-1-amine', 'BENZYLAMINE, N-METHYL-N-2-PROPYNYL-', 'Pargyline (INN)', 'Pargyline [INN]', 'A 19120', 'benzyl(methyl)(prop-2-yn-1-yl)amine', 'CHEMBL673', '9MV14S8G3E', 'CHEBI:7930', 'N-methyl-N-(phenylmethyl)prop-2-yn-1-amine', 'Benzyl-methyl-prop-2-ynyl-amine', 'Pargilina', 'Pargylinum', 'Pargyline [INN:BAN]', 'Pargylinum [INN-Latin]', 'Pargilina [INN-Spanish]', 'Benzyl-methyl-2-propinylamin [Czech]', 'CCRIS 6740', 'Benzylmethylpropynylamine', 'NCGC00015841-02', 'CAS-306-07-0', 'EINECS 209-101-6', 'Lopac-P-8013', 'BRN 1938132', 'UNII-9MV14S8G3E', 'AI3-62058', 'Eutonyl (Salt/Mix)', 'Spectrum_000641', 'PARGYLINE [MI]', 'Prestwick0_000183', 'Prestwick1_000183', 'Prestwick2_000183', 'Prestwick3_000183', 'Spectrum2_001039', 'Spectrum3_000540', 'Spectrum4_000469', 'Spectrum5_001030', 'PARGYLINE [VANDF]', 'CBChromo1_000308', 'PARGYLINE [WHO-DD]', 'SCHEMBL2045', 'Lopac0_001022', 'BSPBio_000105', 'BSPBio_002159', 'KBioGR_000918', 'KBioSS_001121', '2-12-00-00548 (Beilstein Handbook Reference)', 'DivK1c_000053', 'SPBio_001257', 'SPBio_002026', 'BPBio1_000117', 'GTPL7262', 'DTXSID3023423', 'DPWPWRLQFGFJFI-UHFFFAOYSA-', 'HY-A0091A', 'KBio1_000053', 'KBio2_001121', 'KBio2_003689', 'KBio2_006257', 'KBio3_001659', 'NINDS_000053', 'HMS3604I04', 'N-benzyl-N-methyl-2-propinylamine', 'Pargyline hydrochloride (Salt/Mix)', 'BDBM50172756', 'MFCD00008576', '2-Propynylamine, N-benzyl-N-methyl-', 'N-Methyl-N-(2-propynyl)benzylamine-', 'AKOS009027469', 'N-benzyl-N-methyl-prop-2-yn-1-amine', 'N-Methyl-N-propargylbenzylamine, 97%', 'CCG-205102', 'CS-4685', 'DB01626', 'SDCCGSBI-0050995.P005', 'IDI1_000053', 'N-Benzyl-N-methyl-2-propyn-1-amine #', 'N-Methyl-N-(2-propyn-1-yl)benzylamine', 'NCGC00015841-01', 'NCGC00015841-03', 'NCGC00015841-04', 'NCGC00015841-05', 'NCGC00015841-06', 'NCGC00015841-07', 'NCGC00015841-18', 'NCGC00024240-03', 'AS-75650', 'SBI-0050995.P004', '1ST169387', 'AB00053516', 'M2618', 'NS00000467', 'C07414', 'D08453', 'EN300-120295', 'T72610', 'AB00053516_13', 'Q781329', 'W-105554', 'BRD-K83597974-003-05-7', 'Z103710848', 'InChI=1/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3', 'pargyline', 'Pargyline', '555-57-7']	159.104799	1.69689	positive	mcedrug	pluskal_fda_drugs_5005_D8_id
VZZJRYRQSPEMTK-CALCHBBNSA-N	VZZJRYRQSPEMTK	Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2CC(C)OC(C)C2)cc1	Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1	Erismodegib	"['Erismodegib', 'Sonidegib', '956697-53-3', 'LDE225', 'NVP-LDE225', 'Odomzo', 'LDE-225', 'NVP-LDE 225', 'LDE 225', 'Odomozo', 'LDE225 (NVP-LDE225,Erismodegib)', 'UNII-0RLU3VTK5M', '0RLU3VTK5M', 'Sonidegib (LDE-225)', 'NVP-LDE-225', 'erismodegib (deleted INN)', 'LDE225 Diphosphate', ""N-(6-((2S,6R)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", 'CHEBI:90863', 'DTXSID501009335', '956697-53-3 (free base)', 'N-(6-((cis-2,6-Dimethylmorpholin-4-yl)-3-pyridyl)-2-methyl-3-(4-(trifluoromethoxy)phenyl)benzamide', ""N-(6-((2R,6S)-2,6-Dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", ""(1,1'-BIPHENYL)-3-CARBOXAMIDE, N-(6-((2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL)-3-PYRIDINYL)-2-METHYL-4'-(TRIFLUOROMETHOXY)-, REL-"", ""N-(6-((2R,6S)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""n-(6-((2r,6s)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", ""N-(6-(cis-2,6-Dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""N-[6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide"", 'N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide', 'Sonidegib [USAN:INN]', 'Erismodegib [USAN:INN]', 'sonidegibum', 'Sonidegib phospate', ""N-(6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide"", ""rel-N-(6-((2R,6S)-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide"", ""rel-N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide"", 'LDE225 (NVP-LDE225; Erismodegib)', 'SONIDEGIB [INN]', 'SONIDEGIB [MI]', 'Sonidegib (USAN/INN)', 'SONIDEGIB [USAN]', 'SONIDEGIB [WHO-DD]', 'NVP-LDE225(Erismodegib)', 'Sonidegib (NVP-LDE225)', 'MLS006011198', 'SCHEMBL554455', 'Smoothened Antagonist LDE225', 'GTPL8199', 'CHEMBL2105737', 'EX-A409', 'L01XX48', 'LDE225(NVP-LDE225)', 'DTXCID101436164', 'BCP02275', 'BDBM50394562', 'HY-16582A', 'MFCD16038928', 'NSC761385', 'NSC761386', 's2151', 'AKOS015994541', 'BCP9001014', 'CCG-264935', 'CS-0904', 'DB09143', 'EE-0005', 'NSC-761385', 'NSC-761386', 'LDE225 (NVP-LDE225, Erismodegib)', 'NCGC00250382-01', 'NCGC00250382-05', 'NCGC00250382-07', ""(1,1'-Biphenyl)-3-carboxamide, N-(6-((2R,6S)-2,6-dimethyl-4-morpholinyl)-3-pyridinyl)-2- methyl-4'-(trifluoromethoxy)-, rel-"", ""[1,1'-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(t"", 'AC-32799', 'HY-10296', 'SMR004702967', 'NS00072903', 'SW218115-2', 'D10119', 'EN300-7362818', 'BRD-K19796430-001-01-5', 'Q22075856', 'Z2588040168', ""N-(6-((2R,6S)-2,6-Dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'- (trifluoromethoxy)biphenyl-3-carboxamide"", ""N-[6-[(2R,6S)-2,6-Dimethyl-4-morphlinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""rel-N-[6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", 'Sonidegib phosphate', '1218778-77-8', 'sonidegib diphosphate', 'LDE225 (Diphosphate)', 'NVP-LDE225 Diphosphate', 'Erismodegib phosphate', 'UNII-W421AI34UW', 'W421AI34UW', 'sonidegib bisphosphate', 'Sonidegib phosphate [USAN:INN]', 'Sonidegib (diphosphate)', 'CHEBI:90864', '1218778-77-8 (phosphate)', ""(1,1'-Biphenyl)-3-carboxamide, N-(6-((2R,6S)-2,6-dimethyl-4-morpholinyl)-3-pyridinyl)-2-methyl-4'-(trifluoromethoxy)-, rel-, phosphate (1:2)"", 'Sonidegib phosphate (USAN)', ""N-(6-((2R,6S)-2,6-Dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide bis(phosphate)"", 'SONIDEGIB PHOSPHATE [USAN]', ""N-(6-((2R,6S)-2,6-DIMETHYLMORPHOLIN-4-YL)PYRIDIN-3-YL)-2-METHYL-4'-(TRIFLUOROMETHOXY)-(1,1'-BIPHENYL)-3-CARBOXAMIDE DIPHOSPHATE"", ""rel-N-(6-((2R,6S)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide bis(phosphate)"", 'Erismodegib (diphosphate)', ""rel-N-(6-((2R,6S)-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide bis(phosphate)"", ""rel-N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide bis(phosphate)"", 'Odomzo (TN)', 'Erismodegib Diphosphate', 'NVP-LDE 225 Diphosphate', 'NVP-LDE225 Diphosphate salt', 'CHEMBL3137317', 'Sonidegib (diphosphate);LDE225 (diphosphate); NVP-LDE 225 (diphosphate)', 'SONIDEGIB PHOSPHATE [MI]', 'DTXSID90669468', 'RWIVSVMMGFFZIJ-VWDRLOGHSA-N', 'BCP11860', 'EX-A1556', 'SONIDEGIB PHOSPHATE [WHO-DD]', 'AKOS015994565', 'CS-1175', 'FE-0016', 'SONIDEGIB DIPHOSPHATE [EMA EPAR]', 'SONIDEGIB PHOSPHATE [ORANGE BOOK]', 'HY-16582', 'NVP-LDE 225 diphosphateSonidegib diphosphate', 'D10729', 'F84899', 'A907209', 'Q27162838', 'Erismodegib Diphosphate, NVP-LDE225 (diphosphate salt)', 'N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;phosphoric acid', ""N-{6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl}-2-methyl-4'-(trifluoromethoxy)-3-biphenylcarboxamide phosphate (1:2)"", ""Phosphoric acid--N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide (2/1)"", 'Erismodegib', 'Sonidegib (diphosphate)', '1218778-77-8']"	485.192626	4.108450000000002	both	mcedrug	pluskal_fda_drugs_5005_D8_id
FNKQXYHWGSIFBK-UHFFFAOYSA-N	FNKQXYHWGSIFBK	CC(O)C(O)C1CNc2c(N1)c(=O)nc(N)[nH]2	CC(O)C(O)C1CNc2c(N1)c(=O)nc(N)[nH]2	Tetrahydrobiopterin	['Tetrahydrobiopterin', '17528-72-2', 'Tetrahydrobiopterin', 'Tetrahydrobiopterin', '17528-72-2']	241.117489	-1.9421399999999995	missing	mcedrug	pluskal_fda_drugs_5005_D8_id
KPSRODZRAIWAKH-UHFFFAOYSA-N	KPSRODZRAIWAKH	CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O	CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O	Ciprofibrate	['Ciprofibrate', '52214-84-3', '2-(4-(2,2-dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid', 'Lipanor', 'Ciprofibratum', '2-[4-(2,2-Dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid', 'Ciprofibrato', 'Modalim', 'WIN 35833', 'Win-35833', 'Propanoic acid, 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methyl-', 'MFCD00467135', '2-(4-(2,2-Dichlorocyclopropyl)phenoxy)2-methylpropanoic acid', '2-(p-(2,2-Dichlorocyclopropyl)phenoxy)-2-methylpropionic acid', 'NSC-759617', 'F8252JGO9S', 'DTXSID8020331', 'CHEBI:50867', 'Propanoic acid, 2-(4-(2,2-dichlorocyclopropyl)phenoxy)-2-methyl-', 'NCGC00164447-01', '2-[p-(2,2-Dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid', '2-{[4-(2,2-dichlorocyclopropyl)phenyl]oxy}-2-methylpropanoic acid', 'Ciprofibratum [INN-Latin]', 'DTXCID20331', 'Ciprofibrato [INN-Spanish]', 'Hiperlipen', 'Ciprol', 'SMR000857190', 'CCRIS 173', 'BRN 1984981', 'SR-01000075734', 'EINECS 257-744-6', 'Ciprofibrate (USAN/INN)', 'UNII-F8252JGO9S', '2-[p-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropionic acid', 'Ciprofibrate?', 'Ciprofibrate [USAN:INN:BAN]', 'Ciprofibrate; 2-[4-[(1RS)-2,2-Dichlorocyclopropyl]phenoxy]-2-methylpropanoic acid', 'CAS-52214-84-3', 'Ciprofibrate- Bio-X', 'Prestwick0_001076', 'Prestwick1_001076', 'Prestwick2_001076', 'Prestwick3_001076', 'CIPROFIBRATE [MI]', 'CIPROFIBRATE [INN]', 'C 0330', 'CIPROFIBRATE [USAN]', 'Lopac0_000168', 'SCHEMBL26870', 'BSPBio_001092', 'CIPROFIBRATE [MART.]', 'MLS002154143', 'MLS006011758', 'CIPROFIBRATE [WHO-DD]', 'Win35833', 'SPBio_002996', 'BPBio1_001202', 'CHEMBL557555', 'GTPL3438', 'BCPP000277', 'CIPROFIBRATE [EP IMPURITY]', 'Ciprofibrate for system suitability', 'HMS1571G14', 'HMS2098G14', 'HMS2235J14', 'HMS3260B17', 'HMS3369B22', 'HMS3656P09', 'HMS3715G14', 'Pharmakon1600-01502008', 'CIPROFIBRATE [EP MONOGRAPH]', 'BCP03728', 'HY-B0664', 'Tox21_112121', 'Tox21_201359', 'Tox21_302840', 'Tox21_500168', 'BDBM50371235', 'NSC759617', 's2665', 'AKOS005557843', 'Tox21_112121_1', 'AC-1018', 'BCP9000533', 'CCG-204263', 'DB09064', 'KS-1201', 'LP00168', 'NSC 759617', 'SDCCGSBI-0050156.P002', 'NCGC00015202-02', 'NCGC00015202-03', 'NCGC00015202-04', 'NCGC00015202-05', 'NCGC00015202-06', 'NCGC00015202-08', 'NCGC00015202-20', 'NCGC00015202-21', 'NCGC00093652-01', 'NCGC00093652-02', 'NCGC00256361-01', 'NCGC00258911-01', 'NCGC00260853-01', 'BD164311', 'SY052727', 'BCP0726000148', 'AB00514032', 'C2667', 'EU-0100168', 'FT-0602946', 'NS00032454', 'SW197242-4', 'D03521', 'O10468', 'AB00514032_06', 'A828985', 'EN300-18557337', 'J-520054', 'Q3496452', 'SR-01000075734-1', 'SR-01000075734-4', 'SR-01000075734-7', 'BRD-A49358627-001-03-9', 'BRD-A49358627-001-10-4', '2-[4-(2,2-Dichlorocyclopropyl)phenoxy]-2-methylpropionic Acid', 'Ciprofibrate, European Pharmacopoeia (EP) Reference Standard', '2-[4-[2,2-bis(chloranyl)cyclopropyl]phenoxy]-2-methyl-propanoic acid', 'Ciprofibrate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Ciprofibrate', 'Ciprofibrate', '52214-84-3']	288.032	3.072680000000001	negative	mcedrug	pluskal_fda_drugs_5005_D9_id
KNHUKKLJHYUCFP-UHFFFAOYSA-N	KNHUKKLJHYUCFP	CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	clofibrate	['clofibrate', '637-07-0', 'Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate', 'Ethyl clofibrate', 'Atromid-S', 'Clofibrato', 'Clofibratum', 'Atromid', 'Liprin', 'EPIB', 'Arterioflexin', 'Chlorphenisate', 'Anparton', 'Antilipid', 'Antilipide', 'Arterosol', 'Ateculon', 'Ateriosan', 'Athebrate', 'Atheromide', 'Atheropront', 'Atromida', 'Clofibate', 'Lipavlon', 'Lipofacton', 'Liprinal', 'Miscleron', 'Ticlobran', 'Amotril', 'Apolan', 'Atrolen', 'Lipavil', 'Lipomid', 'Xyduril', 'Amotril S', 'Angiokapsul', 'Atromidin', 'Bioscleran', 'Clofibram', 'Clofibrat', 'Clofipront', 'Hyclorate', 'Klofibrat', 'Lipidsenker', 'Liporeduct', 'Persantinat', 'Serotinex', 'Skleromexe', 'Athranid-wirkstoff', 'Atrovis', 'Azionyl', 'Cartagyl', 'Citiflus', 'Claripex', 'Clobrat', 'Clofinit', 'Fibralem', 'Gerastop', 'Klofiran', 'Levatrom', 'Lipamid', 'Liponorm', 'Liporil', 'Liposid', 'Lobetrin', 'Normalip', 'Regardin', 'Regelan', 'Bresit', 'Clofar', 'Deliva', 'Ethyl chlorophenoxyisobutyrate', 'Normat', 'Sklero', 'Dura clofibrat', 'Sklero-Tablinen', 'neo-Atomid', 'Neo-Atromid', 'Atromid S', 'Clobren-SF', 'Claripex CPIB', 'Cinnarizin', 'Cloberat', 'CPIB', 'ELPI', 'Misclerone', 'Normolipol', 'Robigram', 'Skerolip', 'Artevil', 'Delipid', 'Negalip', 'Normet', 'Recolip', 'Scrobin', 'Yoclo', 'Sklero-tabuls', 'Regelan N', 'Lipide 500', '2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester', 'Oxan 600', 'Chlorfenisate', 'Ethyl 2-(p-chlorophenoxy)isobutyrate', 'Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, ethyl ester', 'Ethyl p-chlorophenoxyisobutyrate', 'NSC-79389', 'Ethyl para-chlorophenoxyisobutyrate', '2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester', 'Ethyl 2-(4-chlorophenoxy)-2-methylpropionate', 'ICI 28257', 'AY-61123', 'AY 61123', 'alpha-p-Chlorophenoxyisobutyryl ethyl ester', 'Clofibratum [INN-Latin]', 'Ethyl 2-(p-chlorophenoxy)-2-methylpropionate', 'Clofibrato [INN-Spanish]', 'CCRIS 177', 'alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester', 'ICI-28257', 'Ethyl 2-(4-chlorophenoxy)isobutyrate', 'Ethyl-alpha-p-chlorophenoxy-isobutyrate', 'Ethyl alpha-(4-chlorophenoxy)isobutyrate', 'Ethyl alpha-(p-chlorophenoxy)isobutyrate', 'HSDB 3038', 'UNII-HPN91K7FU3', 'EINECS 211-277-4', 'HPN91K7FU3', 'NSC 79389', 'BRN 1913459', 'Propionic acid, 2-(p-chlorophenoxy)-2-methyl-, ethyl ester', 'CHEBI:3750', 'DTXSID3020336', 'Clofibrate (Standard)', 'Acetic acid, (p-chlorophenoxy)dimethyl-, ethyl ester', '19 more names available', 'NSC79389', 'Propanoic acid, 2-(p-chlorophenoxy)-2-methyl-, ethyl ester', 'MFCD00000615', 'Propionic acid, 2-(4-chlorophenoxy)-2-methyl-, ethyl ester', 'CHEMBL565', 'Ethyl alpha-(4-chlorophenoxy)-alpha-methylpropionate', 'Ethyl alpha-(p-Chlorophenoxy)-alpha-methylpropionate', 'DTXCID70336', 'Isobutyric acid, alpha-(p-chlorophenoxy)-, ethyl ester', 'Ethyl 2-(para-chlorophenoxy)-2-methylpropionate (IUPAC)', '.alpha.-p-Chlorophenoxyisobutyryl ethyl ester', '2-(4-Chlorophenoxy)isobutyric Acid Ethyl Ester', '.alpha.-(p-Chlorophenoxy)isobutyric acid, ethyl ester', 'Clofibrate [USAN:USP:INN:BAN:JAN]', 'NCGC00015257-08', 'Sklerepmexe', 'Serofinex', 'Sklerolip', 'Skleromex', 'Clofibrato [Spanish]', 'Ethyl .alpha.-(4-chlorophenoxy)isobutyrate', 'Ethyl .alpha.-(p-chlorophenoxy)isobutyrate', 'CLOFIBRATE (IARC)', 'CLOFIBRATE [IARC]', 'Clofibratum (INN-Latin)', 'Sklero-tablinene', 'Clofibrato (INN-Spanish)', 'CLOFIBRATE (MART.)', 'CLOFIBRATE [MART.]', 'Clobren-5F', 'Vincamin compositum', 'ethyl 2-[(4-chlorophenyl)oxy]-2-methylpropanoate', 'Clofibric Acid, Ethyl Ester', 'Ethyl .alpha.-(p-chlorophenoxy)-.alpha.-methylpropionate', 'CLOFIBRATE (EP MONOGRAPH)', 'CLOFIBRATE (USP IMPURITY)', 'CLOFIBRATE [EP MONOGRAPH]', 'CLOFIBRATE [USP IMPURITY]', 'Ethyl .alpha.-(4-chlorophenoxy)-.alpha.-methylpropionate', 'Abitrate', 'Clofibrate (USAN:USP:INN:BAN:JAN)', 'CAS-637-07-0', 'SMR000058279', 'clofibrate (CLOF)', 'Chlorophenoxyisobutyrate, Ethyl', 'SR-01000075544', 'ATROMID-S (TN)', 'BML2-F02', 'Clofibrate liquid', 'Clobren SF', 'Clofibrate, liquid', 'Spectrum_001735', 'p-Chlorophenoxyisobutyric acid ethyl ester', 'CLOFIBRATE [MI]', 'CLOFIBRATE [INN]', 'CLOFIBRATE [JAN]', 'Spectrum2_001209', 'Spectrum4_000223', 'Spectrum5_001133', 'CLOFIBRATE [HSDB]', 'CLOFIBRATE [USAN]', 'Lopac-C-6643', 'Ethyl2-(4-chlorophenoxy)-2-methylpropanoate', 'CLOFIBRATE [VANDF]', 'UPCMLD-DP019', 'C 6643', 'ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate', 'SCHEMBL2356', 'CLOFIBRATE [WHO-DD]', 'NCIOpen2_004739', 'BIDD:PXR0178', 'CBiol_001860', 'Lopac0_000306', 'BSPBio_001577', 'KBioGR_000297', 'KBioGR_000885', 'KBioSS_000297', 'KBioSS_002215', 'MLS001336011', 'MLS001336012', 'MLS002153494', 'BIDD:GT0172', 'DivK1c_000822', 'DivK1c_000926', 'SPBio_000998', 'Clofibrate (JP17/USP/INN)', 'Ethyl p-Chlorophenoxyisobyturate', 'GTPL2667', '2-(4-Chlorophenoxy)-2-methylpropionic acid ethyl ester', 'CLOFIBRATE [ORANGE BOOK]', 'UPCMLD-DP019:001', 'BCBcMAP01_000104', 'HMS502J04', 'HMS502O08', 'HY-B0287R', 'KBio1_000822', 'KBio1_000926', 'KBio2_000297', 'KBio2_002215', 'KBio2_002865', 'KBio2_004783', 'KBio2_005433', 'KBio2_007351', 'KBio3_000593', 'KBio3_000594', 'WLN: GR DOX1&1&VO2', 'C10AB01', 'Clofibrate, >=98.0% (GC)', 'NINDS_000822', 'NINDS_000926', 'Bio1_000146', 'Bio1_000635', 'Bio1_001124', 'Bio2_000297', 'Bio2_000777', 'HMS1361O19', 'HMS1791O19', 'HMS1989O19', 'HMS2089P03', 'HMS2093G07', 'HMS2233C17', 'HMS3260N14', 'HMS3373C06', 'HMS3402O19', 'HMS3715J03', 'Pharmakon1600-01503429', 'HY-B0287', 'Tox21_110116', 'Tox21_202414', 'Tox21_300277', 'Tox21_500306', 'BDBM50085047', 'CCG-40281', 'NSC758474', 'AKOS015889383', 'Tox21_110116_1', 'DB00636', 'LP00306', 'NSC-758474', 'SDCCGSBI-0050294.P004', 'IDI1_000822', 'IDI1_000926', 'IDI1_034047', 'Clofibrate, analytical reference material', 'NCGC00015257-01', 'NCGC00015257-02', 'NCGC00015257-03', 'NCGC00015257-04', 'NCGC00015257-05', 'NCGC00015257-06', 'NCGC00015257-07', 'NCGC00015257-09', 'NCGC00015257-10', 'NCGC00015257-11', 'NCGC00015257-12', 'NCGC00015257-14', 'NCGC00015257-22', 'NCGC00093755-01', 'NCGC00093755-03', 'NCGC00093755-04', 'NCGC00093755-05', 'NCGC00093755-06', 'NCGC00093755-07', 'NCGC00093755-08', 'NCGC00254073-01', 'NCGC00259963-01', 'NCGC00260991-01', 'AC-33179', 'AS-14127', 'Clofibrate 100 microg/mL in Acetonitrile', 'NCI60_041748', 'SY050795', 'Ethyl .alpha.-p-(chlorophenoxy)isobutyrate', 'SBI-0050294.P003', 'CS-0695012', 'EU-0100306', 'NS00015389', 'S1820', '2-(p-Chlorophenoxy)isobutyric acid ethyl ester', 'C06916', 'D00279', 'EN300-119182', 'F20382', 'M01536', 'AB00052358-07', 'AB00052358-08', 'AB00052358_09', 'AB00052358_10', 'Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate #', 'A834483', 'ethyl 2-(4-chloranylphenoxy)-2-methyl-propanoate', 'Acetic acid, (p-chlorophenoxy)dimethyl-, ethyl este', 'Ethyl 2-(4-chlorophenoxy)-2-methylpropionate, 99%', 'Q2701912', 'SR-01000075544-1', 'SR-01000075544-4', 'SR-01000075544-5', 'SR-01000075544-8', 'Z53835984', '2-(4-Chloro-phenoxy)-2-methyl-propionic acid ethyl ester', 'Clofibrate, European Pharmacopoeia (EP) Reference Standard', 'Isobutyric acid, .alpha.-(p-chlorophenoxy)-, ethyl ester', 'Clofibrate, United States Pharmacopeia (USP) Reference Standard', 'clofibrate', 'Clofibrate', '637-07-0']	242.070972	2.598090000000001	missing	mcedrug	pluskal_fda_drugs_5005_D9_id
DLVOSEUFIRPIRM-KAQKJVHQSA-N	DLVOSEUFIRPIRM	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC1CCCC1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1	HYDROCORTISONE CYPIONATE	['HYDROCORTISONE CYPIONATE', '508-99-6', 'Cortisol 21-cyclopentanepropionate', 'Hydrocortisone cipionate', 'Cortef oral suspension', 'Hydrocortisone Cyclopentylpropionate', 'Hydrocortisone cyclopentyl propionate', 'NSC-10721', '4XDY25L70B', 'Cortisol, 21-cyclopentanepropionate', 'NSC 10721', 'CHEBI:5783', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate', 'Hydrocortisone 21.beta.-cyclopentanepropionate', '17-Hydroxycorticosterone 21.beta.-cyclopentylpropionate', '17-(3-cyclopentyl-1-propionyl)-11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione', 'HYDROCORTISONE CIPIONATE (MART.)', 'HYDROCORTISONE CIPIONATE [MART.]', 'Pregn-4-ene-3,20-dione, 21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-, (11.beta.)-', 'Pregn-4-ene-3,20-dione, 21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-, (11beta)-', 'MLS002638159', 'UNII-4XDY25L70B', 'Hydrocortisone cypionate [USP]', 'EINECS 208-091-0', 'Hydrocortisone 21beta-cyclopentanepropionate', 'CHEMBL1549', 'SCHEMBL41673', '17-Hydroxycorticosterone 21beta-cyclopentylpropionate', 'DTXSID90872930', 'DLVOSEUFIRPIRM-KAQKJVHQSA-N', 'Hydrocortisone cypionate(200 mg)', 'NSC10721', 'BDBM50371265', 'HY-U00089', 'LMST02030121', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-cyclopentanepropionate', 'AKOS027382851', 'hydrocortisone 21-cyclopentylpropionate', 'DB14541', 'HYDROCORTISONE CYPIONATE [VANDF]', 'HYDROCORTISONE CIPIONATE [WHO-DD]', 'MS-29045', 'NCI60_000174', 'NS00043955', 'HYDROCORTISONE CYPIONATE [ORANGE BOOK]', 'C08176', 'D00976', 'G12311', 'EN300-19737605', 'Q27106891', 'Pregn-4-ene-3, 21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-, (11.beta.)-', '11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 3-cyclopentylpropanoate, (17.alpha.,21.beta.)', '2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 3-cyclopentylpropanoate', 'HYDROCORTISONE CYPIONATE', 'Hydrocortisone cypionate', '508-99-6']	486.298139	4.302900000000004	both	mcedrug	pluskal_fda_drugs_5005_D9_id
KSGXQBZTULBEEQ-UHFFFAOYSA-N	KSGXQBZTULBEEQ	CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1	CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1	ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate	"[""ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", ""ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", 'MLS006010034', 'KSGXQBZTULBEEQ-UHFFFAOYSA-N', 'HMS3655H04', 'BCP02864', 'AKOS026749886', 'NCGC00262929-02', 'SMR004701211', 'SW219397-1', '1-methyl-[n-[4-(n-n-hexyloxycarbonylamidino)phenyl]aminomethyl]benzimidazol-5-yl-carboxylic acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide', '1-methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide', '1-Methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide', '1-methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]amino methyl]benzimidazol-5-yl-carboxylicacid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl) amide', 'ethyl 3-[(2-{[4-(hexyloxycarbonylamino-imino-methyl)-phenylamino]-methyl}-1-methyl-1H-benzimidazole-5-carbonyl)-pyridin-2-yl-amino]-propionate', 'Dabigatran etexilate mesylate', 'Dabigatran etexilate mesilate', '872728-81-9', 'BIBR 1048 MS', 'SC7NUW5IIT', 'Pradaxa mesylate', 'BIBR 1048MS', 'BIBR-1048-MS', 'UNII-SC7NUW5IIT', 'Dabigatran etexilate (mesylate)', 'CHEBI:70743', 'Dabigatran etexilate methanesulfonate', 'Dabigatran etexilate mesylate [USAN]', 'DABIGATRAN ETEXILATE (AS MESILATE)', 'PRADAXA (DABIGATRAN ETEXILATE MESYLATE)', 'Ethyl 3-(((2-(((4-(((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate, methanesulfonate', '593282-20-3', 'Dabigatran etexilate mesylate (USAN)', 'ETHYL 3-(((2-(((4-(((HEXYLOXY)CARBONYL)CARBAMIMIDOYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)(PYRIDIN-2-YL)AMINO)PROPANOATE, METHANESULPHONATE', 'DABIGATRAN ETEXILATE MESILATE (MART.)', 'DABIGATRAN ETEXILATE MESILATE [MART.]', 'Pradaxa (TN)', 'DTXSID20236248', 'Etexilate Mesylate, Dabigatran', 'Mesylate, Dabigatran Etexilate', 'AMY504', 'CHEMBL1615369', 'DTXCID20158739', 'HY-10274A', 'AKOS015951091', 'CS-1398', 'SB19226', '211915-06-9 , Dabigatran Etexilate', 'AC-26434', ""(Z)-ethyl 3-(2-(((4-(N'-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate methanesulfonate"", 'DABIGATRAN ETEXILATE MESILATE [WHO-DD]', ""ethyl N-((2-(((4-(N'-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-pyridin-2-yl-beta-alaninate methanesulfonate"", 'D07082', 'DABIGATRAN ETEXILATE MESILATE [EMA EPAR]', 'DABIGATRAN ETEXILATE MESYLATE [ORANGE BOOK]', 'EN300-20384744', 'N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethy', 'Q27139056', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULFONATE', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULFONATE (1:1)', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULPHONATE', '.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULPHONATE (1:1)', 'beta-Alanine, N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester, methanesulfonate', 'Ethyl  3-(((2-(((4-(amino(((hexyloxy)carbonyl)imino)methyl)phenyl)amino)methyl)-1-methyl-1H-benzoimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate  monomethanesulfonate', 'ethyl 3-{1-[2-({[4-({[(hexyloxy)carbonyl]amino}methanimidoyl)phenyl]amino}methyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoate; methanesulfonic acid', 'N-[[2-[[[4-[[[(Hexyloxy)carbonyl]aMino]iMinoMethyl]phenyl]aMino]Methyl]-1-Methyl-1H-benziMidazol-5-y', ""ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"", 'Dabigatran etexilate (mesylate)', '872728-81-9']"	627.316917	4.248830000000003	both	mcedrug	pluskal_fda_drugs_5005_D9_id
BDYYDXJSHYEDGB-UHFFFAOYSA-N	BDYYDXJSHYEDGB	CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1	CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1	DILOXANIDE FUROATE	"['DILOXANIDE FUROATE', '3736-81-0', 'Dichlofurazol', 'Furentomin', 'Histomibal', '4-(2,2-Dichloro-N-methylacetamido)phenyl furan-2-carboxylate', '[4-[(2,2-dichloroacetyl)-methylamino]phenyl] furan-2-carboxylate', 'MLS000028653', 'Amebiazol', 'Diloxanide furoate [USP]', 'NSC-759146', ""2-Furoic acid, ester with 2,2-dichloro-4'-hydroxy-N-methylacetanilide"", 'Diloxanid furoate', 'SMR000058857', 'CHEBI:4601', 'YP4N72IW34', 'Diclofurazol', 'DTXSID8048999', 'Entamide furoate', 'NCGC00016637-07', 'Miforon', 'CAS-3736-81-0', 'Diloxanide furoate (USP)', '2,2-dichloroacetamido-4-n-methylphenyl 2-furoate', 'Entamide 2-furoate', '4-(n-methyl-2,2-dichloroacetamido)phenyl 2-furoate', 'Furamide (amebicide)', 'DTXCID8028925', '2,2-Dichloro-N-(4-hydroxyphenyl)-N-methylacetamide 2-furoic acid ester', '2,2-DICHLORO-N-[4-HYDROXYPHENYL]-N-METHYLACETAMIDE 2-FUROIC ACID ESTER', 'SR-01000003134', 'EINECS 223-108-1', '8073 CB', 'UNII-YP4N72IW34', 'Diloxanidi furoas', 'MFCD00083302', 'CB 8073', 'Diloxanide furoate (TN)', '2-Furancarboxylic acid, 4-((dichloroacetyl)methylamino)phenyl ester', 'Opera_ID_1633', 'Prestwick0_000903', 'Prestwick1_000903', 'Prestwick2_000903', 'Prestwick3_000903', '4-((Dichloroacetyl)methylamino)phenyl 2-furoate', 'SCHEMBL23381', 'BSPBio_000746', '2,2-Dichloroacetamideo-4-N-methylphenyl 2-furoate', '4-(2,2-Dichlor-N-methylacetamido)phenyl 2-furoat', 'cid_19529', 'MLS001148648', 'SPBio_002945', '4-(N-Methyl-2,2-dichloroacetamideo)phenyl 2-furoate', 'BPBio1_000822', 'DILOXANIDE FUROATE [MI]', 'CHEMBL1334860', 'BDBM70295', '4-(2,2-Dichlor-N-methylacetamido)phenyl 2-furancarboxylat', '4-(2,2-Dichlor-N-methylacetamido)phenyl 2-furoat [IUPAC]', 'HMS1570F08', 'HMS2093N21', 'HMS2097F08', 'HMS2234P06', 'HMS3371I07', 'HMS3714F08', 'Pharmakon1600-01505532', 'DILOXANIDE FUROATE [MART.]', 'DILOXANIDE FUROATE [USP-RS]', 'DILOXANIDE FUROATE [WHO-DD]', 'DILOXANIDE FUROATE [WHO-IP]', 'HY-B1147', 'Tox21_113492', '4-(2,2-Dichlor-N-methylacetamido)phenyl 2-furancarboxylat [IUPAC]', 'NSC759146', 'AKOS016014036', 'Tox21_113492_1', 'CCG-213477', 'CS-4751', 'DB14638', 'NSC 759146', 'DILOXANIDI FUROAS [WHO-IP LATIN]', 'NCGC00016637-01', 'NCGC00016637-02', 'NCGC00016637-03', 'NCGC00016637-04', 'NCGC00016637-05', 'NCGC00016637-06', 'NCGC00016637-10', 'NCGC00023178-03', 'NCGC00023178-04', 'NCGC00023178-05', 'DILOXANIDE FUROATE [USP MONOGRAPH]', 'MS-24905', 'SBI-0206798.P001', 'AB00383052', 'FT-0752403', 'NS00030183', 'C07637', 'D02480', 'F85244', 'AB00383052_13', 'Diloxanide furoate 100 microg/mL in Acetonitrile', 'EN300-18538237', 'Q799564', 'Q-200989', 'SR-01000003134-2', 'SR-01000003134-4', 'BRD-K10974103-001-03-9', 'BRD-K10974103-001-14-6', '[4-[(2,2-dichloroacetyl)-methyl-amino]phenyl] furan-2-carboxylate', '[4-[2,2-bis(chloranyl)ethanoyl-methyl-amino]phenyl] furan-2-carboxylate', '2-Furancarboxylic acid, 4-[(2,2-dichloroacetyl)methylamino]phenyl ester', 'Diloxanide furoate, United States Pharmacopeia (USP) Reference Standard', '2-furancarboxylic acid [4-[(2,2-dichloro-1-oxoethyl)-methylamino]phenyl] ester', 'furan-2-carboxylic acid [4-[(2,2-dichloroacetyl)-methyl-amino]phenyl] ester', 'DILOXANIDE FUROATE', 'Diloxanide furoate', '3736-81-0']"	327.006513	2.3675700000000006	positive	mcedrug	pluskal_fda_drugs_5005_D9_id
NZWOPGCLSHLLPA-UHFFFAOYSA-N	NZWOPGCLSHLLPA	CC(=O)OC(C)C[N+](C)(C)C	CC(=O)OC(C)C[N+](C)(C)C	methacholine	['methacholine', 'Mecholin', 'Acetylmethylcholine', '55-92-5', 'beta-Methylacetylcholine', 'Acetyl-beta-methylcholine', 'Methacholine ion', 'MCH; Mecholin', 'Methacholine cation', 'CHEBI:6804', 'Methacholin', 'Mecholine', '03V657ZD3V', 'Methacholinum', 'Choline, acetyl-beta-methyl-', 'BRN 1769932', 'UNII-03V657ZD3V', '2-(Acetyloxy)-N,N,N-trimethyl-1-propanaminium Chloride', '2-acetyloxypropyl(trimethyl)azanium', '1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-', 'Prestwick0_000759', 'Prestwick1_000759', 'Prestwick2_000759', 'Prestwick3_000759', 'CHEMBL978', 'cid_6114', 'METHACHOLINE [VANDF]', 'Lopac0_000025', 'SCHEMBL69103', 'BSPBio_000778', 'BSPBio_001985', 'METHACHOLINE [WHO-DD]', 'SPBio_002717', 'BPBio1_000856', 'GTPL7438', 'DTXSID2046967', 'BDBM48918', '2-acetyloxypropyl-trimethylazanium', 'AMMONIUM, (2-HYDROXYPROPYL)TRIMETHYL-, ACETATE (ESTER)', 'PDSP1_000136', 'PDSP2_000135', '[2-(acetyloxy)propyl]trimethylazanium', 'CCG-204121', 'DB06709', 'NCGC00015045-03', 'NCGC00015045-04', 'NCGC00015045-06', 'NCGC00015045-13', 'NCGC00089798-02', '2-acetoxypropyl(trimethyl)ammonium;chloride', 'SBI-0050014.P003', '2-acetyloxy-N,N,N-trimethylpropan-1-aminium', '2-acetyloxypropyl(trimethyl)ammonium;chloride', 'NS00015330', 'C07471', 'Q413188', '1-PROPANAMINIUM, 2-(ACETYLOXY)-N,N,N-TRIMETHYL-, (+/-)-', 'Methacholine chloride', '62-51-1', 'Acetyl-beta-methylcholine chloride', 'Provocholine', 'Mecholyl chloride', 'Methacholine (chloride)', 'Amechol', 'Mecholine chloride', 'Acetyl-2-methylcholine Chloride', '(2-Acetoxypropyl)trimethylammonium chloride', 'Methacholinium chloride', '1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride', 'Metacolina cloruro', 'Cloruro de metacolina', 'Methacholini chloridum', 'O-Acetyl-beta-methylcholine chloride', 'Chlorure de methacholine', 'beta-Methylacetylcholine chloride', 'UNII-0W5ETF9M2K', '2-acetyloxypropyl(trimethyl)azanium;chloride', 'EINECS 200-537-2', '0W5ETF9M2K', 'DL-Acetyl-beta-methylcholine chloride', 'NSC-757090', '(+-)-Acetyl-beta-methylcholine chloride', 'DTXSID7023271', 'Acetyl-|A-methylcholine chloride', 'CHEBI:50142', 'AI3-51680', 'Trimethyl-beta-acetoxypropylammonium chloride', 'Methacholini chloridum [INN-Latin]', 'Cloruro de metacolina [INN-Spanish]', 'Chlorure de methacholine [INN-French]', '(2-Hydroxypropyl)trimethylammonium chloride acetate', 'MLS000069656', 'DTXCID203271', '2-acetyloxy-N,N,N-trimethylpropan-1-aminium chloride', 'Methacholine chloride [USP:INN:BAN]', 'NSC 757090', '(+/-)-(2-Hydroxypropyl)trimethylammonium chloride acetate', 'Mecholyl', 'Provokit', 'SMR000059224', 'AMMONIUM, (2-HYDROXYPROPYL)TRIMETHYL-, CHLORIDE, ACETATE', 'Methacholini chloridum (INN-Latin)', 'Cloruro de metacolina (INN-Spanish)', 'METHACHOLINE CHLORIDE (MART.)', 'METHACHOLINE CHLORIDE [MART.]', '1-PROPANAMINIUM, 2-(ACETYLOXY)-N,N,N-TRIMETHYL-, CHLORIDE, (+/-)-', 'Chlorure de methacholine (INN-French)', 'METHACHOLINE CHLORIDE (USP-RS)', 'Methacholine chloride (USP:INN:BAN)', 'METHACHOLINE CHLORIDE [USP-RS]', 'Metacolina cloruro [DCIT]', 'METHACHOLINE CHLORIDE (USP MONOGRAPH)', 'METHACHOLINE CHLORIDE [USP MONOGRAPH]', 'Cloruro de metacolina [Spanish]', 'Chloride, Methacholine', 'Acetyl-beta-methacholine Chloride', 'Chlorure de methacholine [French]', 'SR-01000000215', 'Acetyl 2 methylcholine Chloride', 'Acetyl beta methacholine Chloride', 'Prestwick_981', 'Provocholine (TN)', 'Methacholine Chloride, Crystal, USP', 'Methacholine Chloride?', 'CAS-62-51-1', 'Opera_ID_1285', 'NCGC00016282-01', 'REGID_for_CID_6114', 'SCHEMBL69104', 'acetyl--methylcholine chloride', 'MLS001148375', 'SPECTRUM1500391', '(+-)-(2-Hydroxypropyl)trimethylammonium chloride acetate', 'CHEMBL1200764', 'Acetyl-ss--methylcholine chloride', 'JHPHVAVFUYTVCL-UHFFFAOYSA-M', 'HMS1570G20', 'HMS1920L11', 'HMS2091D06', 'HMS2097G20', 'HMS2232B07', 'HMS3260E11', 'HMS3371L18', 'HMS3714G20', 'HMS3885A21', 'METHACHOLINE CHLORIDE [MI]', 'Pharmakon1600-01500391', 'METHACHOLINE CHLORIDE [INN]', 'METHACHOLINE CHLORIDE [JAN]', 'O-Acetyl-|A-methylcholine Chloride', 'HY-A0083', 'Acetyl- beta -methylcholine chloride', 'Tox21_110348', 'Tox21_500025', '1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride, (+-)-', 'CCG-39988', 'METHACHOLINE CHLORIDE [VANDF]', 'MFCD00011817', 'NSC757090', 'AKOS015892295', 'Methacholine chloride (JAN/USP/INN)', 'METHACHOLINE CHLORIDE [WHO-DD]', 'Tox21_110348_1', 'FS-4023', 'LP00025', 'NCGC00015045-09', 'NCGC00093548-01', 'NCGC00093548-02', 'NCGC00093548-03', 'NCGC00093548-04', 'NCGC00093548-05', 'NCGC00260710-01', 'METHACHOLINE CHLORIDE [ORANGE BOOK]', 'EU-0100025', 'M0073', 'NS00078840', '[2-(acetyloxy)propyl]trimethylazanium chloride', 'A 2251', 'A-1480', 'C75939', 'D04970', 'EN300-7414038', 'A833819', '2-acetoxy-N,N,N-trimethylpropan-1-aminium chloride', 'Q-200715', 'SR-01000000215-2', 'SR-01000000215-4', 'SR-01000000215-7', 'Q26841250', '(2RS)-2-Acetoxy-N,N,N-trimethylpropylaminium  chloride', '2-(acetyloxy)-N,N,N-trimethylpropan-1-aminium chloride', 'Ammonium,(2-hydroxypropyl)trimethyl-, Chloride, Acetate', '1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride (1:1)', 'methacholine', 'Methacholine (chloride)', '62-51-1']	160.133205	0.6441999999999999	positive	mcedrug	pluskal_fda_drugs_5005_D9_id
KPWSJANDNDDRMB-UHFFFAOYSA-N	KPWSJANDNDDRMB	CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1	CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1	Cariprazine	"['Cariprazine', '839712-12-8', 'RGH-188', 'RGH 188', 'MP-214', '3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea', 'Cariprazine (RGH-188)', 'F6RJL8B278', 'CHEMBL3085826', 'GED-129', 'Fri-7000188', 'Cariprazine(RGH188)', '3,3-dimethyl-1-[(1r,4r)-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl]urea', '3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea', 'Cariprazine [INN]', 'Cariprazine [USAN:INN]', 'UNII-F6RJL8B278', 'Reagila', 'cis-Cariprazine', 'trans-Cariprazine', 'MP 214', 'CARIPRAZINE [MI]', 'RGH-188; Cariprazine', 'Cariprazine (USAN/INN)', 'CARIPRAZINE [USAN]', 'CARIPRAZINE [WHO-DD]', '1480744-38-4', 'SCHEMBL184342', 'SCHEMBL184343', 'GTPL7671', 'SCHEMBL7861573', 'CHEMBL2028019', 'SCHEMBL22946354', 'SCHEMBL26301652', 'CHEBI:90933', 'HSDB 8310', 'DTXSID80232867', 'KPWSJANDNDDRMB-QAQDUYKDSA-N', 'BDBM263449', 'GLXC-90442', 'BCP14691', 'RGH-188;MP-214', 'BDBM50382290', 'BDBM50443094', 'BDBM50443101', 'MFCD19443701', 'AKOS027250814', 'CS-1569', 'DB06016', 'EX-A1644-1', 'SB16839', '3-(trans-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)-1,1-dimethylurea', ""N'-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethylurea"", ""Urea, N'-[trans-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N -diMethyl-"", 'NCGC00379014-01', 'NCGC00379014-02', 'NCGC00379014-03', 'AC-35342', 'AS-74411', 'HY-14763', 'US9550741, RGH-188', 'NS00073308', 'C76682', 'D09997', 'EN300-7406880', 'A857938', 'Q2938837', 'RGH-188; RGH188; RGH 188; MP-214; MP 214; MP214', '3-((1r,4r)-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)-1,1-dimethylurea', '3-(cis-4-(2-(4-(2,3-Dichlorophenyl)piperazin-1-yl)ethyl)-cyclohexyl)-1,1-dimethylurea', '3-(trans-4-(2-(4-(2,3-Dichlorophenyl)piperazin-1-yl)ethyl)-cyclohexyl)-1,1-dimethylurea', ""N'-(trans-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl)-N,N-dimethylurea"", ""trans-N-[4-[2-[4-(2,3-di-chlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylurea"", '7RU', 'Trans-1-{4-[2-[4-(2,3-dichlorophenyl)-piperazin-1-yl]-ethyl]-cyclohexyl}-3,3-dimethyl-urea', ""trans-N-{4-[2-[4-(2,3-dichlorophenyl)piperazine-1-yl]ethyl]cyclohexyl}-N',N'-dimethylurea hydrochloride"", ""Urea, N'-(trans-4-(2-(4-(2,3-dichlorophenyl)-1-piperazinyl)ethyl)cyclohexyl)-N,N-dimethyl-"", ""Urea, N'-[trans-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethyl-; N'-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethylurea; Cariprazine; RGH 188; [trans-4-[[2-[4-(2,3-Dichlorophenyl)piperazin-1-yl]ethyl]carbamoyl]cyclohexan-1-yl]-N,N-dimethylamine"", 'FT-0664381', 'Cariprazine (hydrochloride)', '1083076-69-0', 'Cariprazine', 'Cariprazine (hydrochloride)', '1083076-69-0']"	426.195317	3.9548900000000033	positive	mcedrug	pluskal_fda_drugs_5005_D9_id
ANMATWQYLIFGOK-UHFFFAOYSA-N	ANMATWQYLIFGOK	CS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1	CS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1	Iguratimod	['Iguratimod', '123663-49-0', 'N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide', 'Careram', 'Kolbet', 'T-614', 'Iguratimod [INN]', 'Iremod', '4IHY34Y2NV', 'T614', 'DTXSID0048971', '3-Formylamino-7-methylsulfonylamino-6-phenoxy-4H-1-benzopyran-4-one', 'NCGC00181783-02', 'N-[7-methanesulfonamido-4-oxo-6-(phenoxy)chromen-3-yl]formamide', 'N-(7-((Methylsulfonyl)amino)-4-oxo-6-phenoxy-4H-1-benzopyran-3-yl)formamide', 'T 614', 'UNII-4IHY34Y2NV', 'Colvet', 'C17H14N2O6S', 'Iguratimod- Bio-X', 'IGURATIMOD [MI]', 'Iguratimod (JAN/INN)', 'IGURATIMOD [JAN]', 'IGURATIMOD [WHO-DD]', 'SCHEMBL26326', 'GTPL9736', 'CHEMBL2107455', 'DTXCID3028897', 'Iguratimod, >=98% (HPLC)', 'CHEBI:31689', 'ANMATWQYLIFGOK-UHFFFAOYSA-N', 'BCP04206', 'N-[7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide', 'Tox21_113422', 'BDBM50458537', 'MFCD00882374', 's5648', 'AKOS015888743', 'CCG-268349', 'CS-0617', 'DB12233', 'SB16814', 'NCGC00181783-01', 'NCGC00181783-03', 'AS-12959', 'BI164569', 'HY-17009', 'CAS-123663-49-0', 'FT-0654508', 'I0945', 'NS00073197', 'C71931', 'D01146', 'A805134', 'EN300-24433520', 'SR-01000945251', 'J-521483', 'SR-01000945251-1', 'Q13575264', 'Z2681891323', 'N-(3-Formamido-4-oxo-6-phenoxy-4H-chromen-7-yl)methanesulfonamide', 'N-(7-methanesulfonamido-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide', 'N-[7-(Methanesulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl]formamide', 'N-[7-(methanesulfonamido)-4-oxo-6-phenoxy-chromen-3-yl]formamide;Iguratimod', 'Iguratimod', 'Iguratimod', '123663-49-0']	374.057257	1.3105299999999998	both	mcedrug	pluskal_fda_drugs_5005_D9_id
YTGJWQPHMWSCST-UHFFFAOYSA-N	YTGJWQPHMWSCST	CC(S)C(=O)NCC(=O)O	CC(S)C(=O)NCC(=O)O	tiopronin	['tiopronin', '1953-02-2', 'N-(2-Mercaptopropionyl)glycine', 'Acadione', 'Thiopronine', 'Captimer', 'Mucolysin', 'Capen', 'Thiopronin', 'Tiopronine', 'Epatiol', 'Thiola', 'Sutilan', 'Thiosol', 'Glycine, N-(2-mercapto-1-oxopropyl)-', 'Thiolpropionamidoacetic acid', 'Tioglis', 'Vincol', '2-(2-sulfanylpropanoylamino)acetic acid', 'Tiopronin (Thiola)', 'Meprin (detoxicant)', 'N-(2-Mercapto-1-oxopropyl)glycine', 'Tiopronino', 'Tioproninum', '(2-Mercaptopropionyl)glycine', 'NSC-760416', 'C5W04GO61S', 'CCRIS 1935', 'DTXSID4023678', 'THIOLA EC', 'EINECS 217-778-4', 'Tiopronine [INN-French]', 'Tioproninum [INN-Latin]', '2-(2-sulfanylpropanamido)acetic acid', '2-(2-Mercaptopropanamido)acetic acid', 'Tiopronino [INN-Spanish]', 'BRN 1859822', 'CHEMBL1314', 'UNII-C5W04GO61S', 'alpha-mercaptopropionyl glycine', 'GLYCINE, N-(2-MERCAPTOPROPIONYL)-', 'DTXCID803678', 'N-(2-mercaptopropanoyl)glycine', 'MERCAPTOPROPIONYLGLYCINE-', 'CHEBI:32229', 'NSC 760416', 'NCGC00159422-02', 'NCGC00159422-04', 'Tiopronine (INN-French)', 'Tioproninum (INN-Latin)', 'Tiopronino (INN-Spanish)', 'TIOPRONIN (MART.)', 'TIOPRONIN [MART.]', 'Glycine, N-(2-mercapto-1-oxopropyl)- (9CI)', 'alpha-Mercaptopropionylglycine', 'CAS-1953-02-2', 'A-MERCAPTOPROPIONYL GLYCINE', '2 Mercaptopropionylglycine', '2-Mercaptopropionylglycine', 'tiopronina', 'Tiopronin [INN:DCF:JAN]', 'alpha Mercaptopropionylglycine', '2 Thiolpropionamidoacetic Acid', '2-Thiolpropionamidoacetic Acid', 'Tiopronin Base', 'Acid, 2-Thiolpropionamidoacetic', '2 Thiol propionamido acetic Acid', '2-Thiol-propionamido-acetic Acid', 'Acid, 2-Thiol-propionamido-acetic', '(S)-2-(2-Mercaptopropanamido)acetic Acid', 'Thiola (TN)', 'Tiopronin (JAN/INN)', 'TIOPRONIN [INN]', 'TIOPRONIN [JAN]', 'TIOPRONIN [MI]', 'TIOPRONIN [VANDF]', '2-mercapto-propionylglycine', 'TIOPRONIN [WHO-DD]', '(2-mercaptopropanoyl)glycine', 'SCHEMBL19989', 'MLS006010632', 'N-(2-Sulfanylpropanoyl)glycine', 'TIOPRONIN [ORANGE BOOK]', 'n-(2-mercaptopropionyl) glycine', 'N-(2-mercaptopropanoyl) glycine', 'G04BX16', 'Acadione; Capen; Epatiol; Vincol', '(+)-(2-Mercaptopropanoyl)glycine', '(-)-(2-Mercaptopropanoyl)glycine', 'HMS3264B11', 'HMS3655L15', 'Pharmakon1600-01506190', 'AMY39003', 'BCP13354', 'HY-B0373', '2-(2-Mercaptopropanamido)aceticacid', 'Tox21_111654', 'BDBM50020805', 'MFCD00004861', 'MFCD30157366', 'NSC760416', 's2062', '(2-Mercaptopropionylamino)acetic acid', 'AKOS015895408', 'N-(2-Mercaptopropionyl)glycine, 99%', 'Tox21_111654_1', 'AC-2087', 'CCG-214007', 'DB06823', '(2-Mercapto-propionylamino)-acetic acid', 'NCGC00159422-03', 'AS-12522', 'SMR001550282', 'SY262996', 'NS00005173', 'SW219206-1', 'T2614', 'Tiopronin, VETRANAL(TM), analytical standard', 'C73708', 'D01430', 'AB00376096_02', 'EN300-7408657', 'A813794', 'Q414456', 'SR-01000942263', 'J-012651', 'SR-01000942263-1', 'Tiopronin; 2-(2-Sulfanylpropanoylamino)acetic acid', 'Z2681891170', 'TIOPRONIN, Dextiopronin, Tiopronin (n-2-mercaptopropionyl glycine)', '2254742-22-6', '2254742-23-7', 'tiopronin', 'Tiopronin', '1953-02-2']	163.030314	-0.4945000000000004	missing	mcedrug	pluskal_fda_drugs_5005_D10_id
VHRSUDSXCMQTMA-PJHHCJLFSA-N	VHRSUDSXCMQTMA	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12	methylprednisolone	['methylprednisolone', '83-43-2', 'Medrol', 'Medrone', 'Metilprednisolone', '6alpha-Methylprednisolone', 'Metilbetasone', 'Medrate', 'Urbason', 'Dopomedrol', 'Medesone', 'Mesopren', 'Metastab', 'Metrisone', 'Noretona', 'Promacortine', 'Urbasone', 'Besonia', 'Moderin', 'Solomet', 'Wyacort', 'Methylprednisolon', 'Sieropresol', 'Suprametil', 'Esametone', 'Firmacort', 'Medixon', 'Metrocort', 'Metysolon', 'Nirypan', 'Reactenol', 'Lemod', 'Artisone-wyeth', 'Medrol dosepak', 'Methyleneprednisolone', 'Medrol adt pak', 'Predni N Tablinen', 'Metilprednisolona', 'delta(1)-6alpha-Methylhydrocortisone', 'NSC-19987', '1-Dehydro-6alpha-methylhydrocortisone', 'Methylprednisolonum', 'Metilprednisolone [DCIT]', '6-alpha-Methylprednisolone', 'Summicort', 'Prednisolone, methyl-', 'Methylprednisolonum [INN-Latin]', 'Metilprednisolona [INN-Spanish]', 'Prednisolone, 6alpha-methyl-', 'CHEBI:6888', 'HSDB 3127', 'EINECS 201-476-4', '11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione', '6alpha-Methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione', 'UNII-X4W7ZR7023', 'BRN 2340300', '6-methyl-prednisolone', 'DTXSID7023300', 'delta(sup 1)-6-alpha-Methylhydrocortisone', 'X4W7ZR7023', 'U 7532', 'J3.872E', 'Methylprednisolone, 6-alpha', '11beta,17alpha,21-Trihydroxy-6alpha-methyl-1,4-pregnadiene-3,20-dione', 'Methylprednisolone (Standard)', '(6alpha,11beta)-11,17,21-Trihydroxy-6-methylpregna-1,4-diene-3,20-dione', 'MLS000028541', 'MLS001148159', 'DTXCID903300', '(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', '(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one', 'EC 201-476-4', '4-08-00-03498 (Beilstein Handbook Reference)', 'NSC19987', 'MEPRDL', 'Medlone 21', 'Methylprednisolone [USP:INN:BAN:JAN]', 'Metipred', 'SMR000058330', 'Summicort;', '6alpha-methyl prednisolone', '6alpha-Methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'NEO-MEDROL COMPONENT METHYLPREDNISOLONE', 'Prednol- L', 'METHYLPREDNISOLONE COMPONENT OF NEO-MEDROL', '6alpha-Methylprednisolone base', 'Methylprednisolonum (INN-Latin)', 'Metilprednisolona (INN-Spanish)', 'Depo-Medrol (acetate)', 'METHYLPREDNISOLONE (MART.)', 'METHYLPREDNISOLONE [MART.]', 'METHYLPREDNISOLONE (USP-RS)', 'METHYLPREDNISOLONE [USP-RS]', 'CAS-83-43-2', 'Methylprednisolone (USP:INN:BAN:JAN)', 'METHYLPREDNISOLONE (EP MONOGRAPH)', 'METHYLPREDNISOLONE [EP MONOGRAPH]', 'METHYLPREDNISOLONE (USP MONOGRAPH)', 'METHYLPREDNISOLONE [USP MONOGRAPH]', '6 Methylprednisolone', 'MLS002638721', 'Prednisolone, 6.alpha.-methyl-', 'Solpredone', 'Duralone', 'Meprolone', 'Prednilen', 'Radilem', 'DepMedalone', 'Methylprednisole', 'Medrol Tablets', 'Veriderm Medrol', 'Caberdelta M', 'Depo Moderin', 'Depo-Nisolone', 'Methylpred DP', 'Mega-Star', 'Prednol-L', 'Predni-M-Tablinen', '.DELTA.1-6.alpha.-Methylhydrocortisone', 'NCGC00016330-01', 'Prestwick_622', 'Medrol (TN)', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6alpha,11beta)-', 'Metilbetasone Solubile', '6-|A-Methylprednisolone', 'Methylprednisolene Tablets', 'Opera_ID_1576', 'Prestwick0_000279', 'Prestwick1_000279', 'Prestwick2_000279', 'Prestwick3_000279', '11-beta,17,21-Trihydroxy-6-alpha-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-6alpha-methyl-', 'CHEMBL650', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6a,11b)-', '6.alpha.-Methylprednisolone', 'SCHEMBL5084', 'BSPBio_000158', 'MLS002207191', 'SPBio_002377', 'METHYLPREDNISOLONE [MI]', 'BPBio1_000174', 'GTPL7088', 'METHYLPREDNISOLONE [INN]', 'METHYLPREDNISOLONE [JAN]', 'HY-B0260R', 'METHYLPREDNISOLONE [HSDB]', 'METHYLPREDNISOLONE [VANDF]', 'VHRSUDSXCMQTMA-PJHHCJLFSA-N', 'HMS1568H20', 'HMS2090B13', 'HMS2095H20', 'HMS2230D16', 'HMS3259J04', 'HMS3712H20', '6alpha-Methylprednisolone, >=98%', 'METHYLPREDNISOLONE [WHO-DD]', 'HY-B0260', 'Tox21_110376', 'Tox21_302018', 'BDBM50103616', 'LMST02030178', 'Methylprednisolone (JP17/USP/INN)', 'MFCD00010591', 's1733', 'AKOS015969744', 'Pregna-1,4-diene-3,20-dione, 6-alpha-methyl-11-beta-17,21-trihydroxy-', 'Tox21_110376_1', 'CCG-220279', 'DB00959', 'KS-1273', 'METHYLPREDNISOLONE [GREEN BOOK]', 'NC00691', 'METHYLPREDNISOLONE [ORANGE BOOK]', 'NCGC00022735-03', 'NCGC00022735-06', 'NCGC00255269-01', 'NCI60_001657', 'CS-0694768', 'M1665', 'NS00000345', 'C16437', 'D00407', 'EN300-7414014', 'A855290', 'Q417222', 'SR-01000003089', 'Q-201395', 'SR-01000003089-2', 'BRD-K35240538-001-03-1', 'BRD-K35240538-001-11-4', 'BRD-K35240538-001-26-2', '6-alpha-Methylprednisolone 100 microg/mL in Acetonitrile', 'METHYLPREDNISOLONE ACETATE IMPURITY B [EP IMPURITY]', '6alpha-Methylprednisolone, VETRANAL(TM), analytical standard', '1,4-pregnadien-6alpha-methyl-11beta, 17, 21-triol-3, 20-dione', '11?,17?,21-Trihydroxy-6?-methyl-1,4-pregnadiene-3,20-dione', '11beta,17,21-trihydroxy-6alpha-methyl-1,4-pregnadiene-3,20-dione', 'Methylprednisolone, British Pharmacopoeia (BP) Reference Standard', 'Methylprednisolone, European Pharmacopoeia (EP) Reference Standard', 'Pregna-1,20-dione, 11.beta.,17,21-trihydroxy-6.alpha.-methyl-', 'Pregna-1,20-dione, 6.alpha.-methyl-11.beta.-17,21-trihydroxy-', '(6?,11?)-11,17,21-Trihydroxy-6-methylpregna-1,4-diene-3,20-dione', '(6a,11b)-11,17,21-Trihydroxy-6-methylpregna-1,4-diene-3,20-dione', '11beta,17alpha,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione', 'METHYLPREDNISOLONE HYDROGEN SUCCINATE IMPURITY A [EP IMPURITY]', 'Methylprednisolone, United States Pharmacopeia (USP) Reference Standard', 'Methylprednisolone for system suitability A, EuropePharmacopoeia (EP) Reference Standard', 'Methylprednisolone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Methylprednisolone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pregna-1,20-dione, 11,17,21-trihydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6I+/-,11I(2))-', '(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', 'methylprednisolone', 'Methylprednisolone', '83-43-2']	374.209324	1.8036	both	mcedrug	pluskal_fda_drugs_5005_D10_id
XMXHEBAFVSFQEX-UHFFFAOYSA-N	XMXHEBAFVSFQEX	COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1	COc1c(OCCCN2CCC(c3noc4c3ccc(F)c4)CC2)ccc(C(C)=O)c1	Iloperidone	"['Iloperidone', '133454-47-4', 'Fanapt', 'Zomaril', 'Fanapta', 'HP 873', 'HP-873', 'Iloperidone (Fanapt)', 'iloperidona', 'iloperidonum', ""4'-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone"", 'UNII-VPO7KJ050N', '1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone', 'VPO7KJ050N', 'DTXSID6049060', 'CHEBI:65173', 'HSDB 8207', 'CHEMBL14376', '1-(4-(3-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethanone', 'DTXCID7028986', 'Ethanone, 1-(4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxyphenyl)-', 'NCGC00188864-01', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone', 'ILOPERIDONE (MART.)', 'ILOPERIDONE [MART.]', 'ILOPERIDONE (USP-RS)', 'ILOPERIDONE [USP-RS]', '1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanone', 'Fiapta', 'C24H27FN2O4', '1-(4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxyphenyl)ethanone', '1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone', 'SMR002529575', 'Fanapt (TN)', 'CAS-133454-47-4', 'Iloperidone (USAN/INN)', 'Iloperidone [USAN:INN:BAN]', 'ILO-522', 'HP873', '1-(4-(3-(4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethanone', 'Ethanone, 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-', 'PS36 - Iloperidone', 'ILOPERIDONE [MI]', 'ILOPERIDONE [INN]', 'ILOPERIDONE [USAN]', 'GTPL87', 'ILOPERIDONE [VANDF]', 'ILOPERIDONE [WHO-DD]', 'MLS004774132', 'MLS006011943', 'SCHEMBL115755', 'Iloperidone, >=98% (HPLC)', 'ILOPERIDONE [ORANGE BOOK]', 'N05AX14', 'XMXHEBAFVSFQEX-UHFFFAOYSA-N', 'BCPP000206', 'HMS3604B21', 'HMS3654J14', 'HMS3884A19', 'BCP02042', 'Tox21_113610', 'BDBM50034043', 'MFCD00866688', 'PDSP1_000514', 'PDSP1_000515', 'PDSP2_000512', 'PDSP2_000513', 's1483', 'AKOS005146266', 'Tox21_113610_1', 'AC-3482', 'BCP9000774', 'CCG-268962', 'CS-1236', 'DB04946', 'NCGC00188864-02', 'NCGC00188864-10', '1-(4-(3-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethan-1-one', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-phenyl]ethanone', 'HY-17410', 'AM20090764', 'FT-0631148', 'FT-0670284', 'I0926', 'NS00068641', 'SW219279-1', 'D02666', 'EN300-119522', 'AB01274793-01', 'AB01274793_02', 'A806617', 'L001176', 'SR-01000940095', 'J-503185', 'Q4199443', 'SR-01000940095-2', 'Z1521553906', 'Iloperidone, United States Pharmacopeia (USP) Reference Standard', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-piperidinyl]propoxy]-3-methoxyphenyl]ethanone', '1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one', '1-(4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanone', '1-(4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxy-phenyl)-ethanone', '1-[4-[3-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-phenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1, 2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2- benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3- methoxyphenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperdinyl]propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]- propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxyl]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl] ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3methoxyphenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-piperidinyl]propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3yl)-1-piperidinyl]propoxy]-3-methoxyphenyl] ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone', '1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(trideuteriomethoxy)phenyl]ethanone', 'Iloperidone', 'Iloperidone', '133454-47-4']"	426.195486	3.363940000000002	positive	mcedrug	pluskal_fda_drugs_5005_D10_id
ZBNZXTGUTAYRHI-UHFFFAOYSA-N	ZBNZXTGUTAYRHI	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Dasatinib	['Dasatinib', '302962-49-8', 'Sprycel', 'BMS-354825', 'Dasatinib anhydrous', 'BMS 354825', 'Dasatinib (anhydrous)', 'BMS354825', 'dasatinibum', 'N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE', 'anh. dasatinib', 'N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide', 'N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide', 'anhydrous dasatinib', 'Dasatinib (BMS-354825)', 'dasatinib (anh.)', 'N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide', 'BMS Dasatinib', 'UNII-X78UG0A0RN', 'X78UG0A0RN', 'DTXSID4040979', 'CHEBI:49375', 'NSC732517', 'NSC-759877', 'CHEMBL1421', 'DTXCID2020979', 'BMS-354825 HYDRATE', 'BMS 345825', 'NSC-732517', '5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)-', 'NCGC00181129-01', 'BMS 35482513', '5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-', 'BMS-354825-03', 'UNII-RBZ1571X5H', 'CHEBI:70839', 'C22H26ClN7O2S', 'DTXSID50235486', 'n-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide', 'SMR002529551', 'CAS-302962-49-8', 'NSC 759877', '302962-49-8 pound not863127-77-9', 'Dasatinib [USAN:INN]', '1N1', 'Kinome_3650', 'Dasatinib (JAN/INN)', 'DASATINIB [INN]', 'DASATINIB [MI]', 'n-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide', 'Sprycel (Bristol Meyers)', 'DASATINIB [WHO-DD]', 'SCHEMBL8226', 'Dasatinib,BMS-354825', 'MLS003915609', 'MLS004774145', 'MLS006010904', 'GTPL5678', 'BDBM13216', 'cid_3062316', 'Dasatinib (BMS-354825)?', 'DTXCID50157977', 'EX-A401', 'L01XE06', 'ZBNZXTGUTAYRHI-UHFFFAOYSA-N', '5-Thiazolecarboxamide, monohydrate', 'BCPP000263', 'HMS2043N05', 'HMS3244A05', 'HMS3244A06', 'HMS3244B05', 'HMS3265C19', 'HMS3265C20', 'HMS3265D19', 'HMS3265D20', 'HMS3654K05', 'HMS3744C11', 'Pharmakon1600-01502275', 'BCP01797', 'Tox21_112736', 'MFCD11046566', 'NSC759877', 'NSC800087', 's1021', 'AKOS015902363', 'Tox21_112736_1', 'BCP9000589', 'CCG-264779', 'CS-0100', 'DB01254', 'GS-6548', 'NSC-800087', 'SB17284', 'NCGC00181129-02', 'NCGC00181129-03', 'NCGC00181129-05', 'NCGC00181129-06', 'NCGC00181129-07', 'NCGC00181129-12', 'NCGC00181129-14', 'NCGC00181129-22', 'NCGC00481571-01', '2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide', 'AC-22749', 'BCB03_000715', 'HY-10181', 'N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide', 'AM20080877', 'D5949', 'FT-0650671', 'NS00001968', 'PA-3062316', 'SW208076-5', 'D-3307', 'D03658', 'EN300-123025', 'AB01273956-01', 'AB01273956-02', 'AB01273956_03', 'AR-270/43507994', 'Q419940', 'SR-00000000554', 'Q-101345', 'SR-00000000554-5', 'BRD-K49328571-001-05-1', 'BRD-K49328571-001-07-7', 'Z1546610486', 'N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl}amino)-1,3-thiazole-5-carboxamide', 'N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl)]-2-methyl-4-pyrimidinyl]amino)]-1,3-thiazole-5-carboxamide', 'Dasatinib', 'Dasatinib', '302962-49-8']	487.155722	1.62697	both	mcedrug	pluskal_fda_drugs_5005_D10_id
YRECILNLFWZVRM-UHFFFAOYSA-N	YRECILNLFWZVRM	CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6C(=O)c5ccc(OC)cc5)C(C(OC)C23)C14	CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6C(=O)c5ccc(OC)cc5)C(C(OC)C23)C14	Bulleyaconitine A	['Bulleyaconitine A', '107668-79-1', '[11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate', 'Bulleyaconi-cine-A', 'CID 24721310', '20-ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl acetate', 'DTXSID80910471', 'CHEBI:191075', 'HY-N0239', 'AKOS026750631', 'CS-3592', 'LS-15368', 'FT-0689314', 'Bulleyaconitine A', 'Bulleyaconitine A', '107668-79-1']	627.340732	2.471480000000001	missing	mcedrug	pluskal_fda_drugs_5005_D10_id
PROQIPRRNZUXQM-ZXXIGWHRSA-N	PROQIPRRNZUXQM	CC12CCC3c4c(cc(O)cc4)CCC3C1CC(O)C2O	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	estriol	['estriol', '50-27-1', 'Oestriol', 'Trihydroxyestrin', 'Aacifemine', 'Estratriol', 'Ovestrion', 'Destriol', 'Ovestin', 'Theelol', 'Tridestrin', 'Oestratriol', 'Orestin', 'Ortho-Gynest', '16alpha-Hydroxyestradiol', 'Deuslon-A', 'Hemostyptanon', 'Oestriolum', 'Hormomed', 'Klimoral', 'Overstin', 'Triovex', 'Thulol', '16alpha,17beta-Estriol', 'Gynaesan', 'Orgastyptin', 'Estriel', 'Holin', 'Trihydroxyoestrin', 'Hormonin', 'Stiptanon', 'Synapause', 'Triodurin', '16alpha-Hydroxyoestradiol', '16-alpha-Hydroxyestradiol', '16alpha,17beta-Oestriol', 'Colpogyn', 'Estriolo', 'Incurin', 'Estriolo [Italian]', 'Estriol, unconjugated', '16alpha-Hydroxy-17beta-estradiol', '(16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triol', '16-alpha,17-beta-Estriol', '3,16alpha,17beta-Estriol', 'NSC-12169', '16-alpha,17-beta-Oestriol', '16-alpha-Hydroxyoestradiol', 'Deuslon A', '3,16-alpha,17-beta-Estriol', '3,16-alpha,17-beta-Oestriol', 'Ovesterin', '16.alpha.-Hydroxyestradiol', 'Ovo-vinces', '3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratriene', 'Klimax E', '16.alpha.,17.beta.-Estriol', '16-Hydroxyestradiol', '1,3,5-Estratriene-3beta,16alpha,17beta-triol', '16.alpha.-Estriol', '1,3,5-Oestratriene-3beta,16alpha,17beta-triol', 'A 13610', 'CCRIS 284', 'Estra-1,3,5(10)-trien-3,16alpha,17beta-triol', 'Chlorapatite', 'Oestra-1,3,5(10)-triene-3,16alpha,17beta-triol', 'Gynasan', 'Trimesta', '3,16alpha,17beta-Trihydroxy-delta-1,3,5-oestratriene', 'oestriol.', 'CHEBI:27974', 'HSDB 3590', '(16alpha,17beta)-Oestra-1,3,5(10)-triene-3,16,17-triol', 'Estra-1,3,5(10)-triene-3,16alpha,17beta-triol', 'EINECS 200-022-2', '16.alpha.-Hydroxyoestradiol', 'NSC 12169', '3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene', '3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-estratriene', '3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-oestratriene', '3,16-alpha,17-beta-Trihydroxyestra-1,3,5(10)-triene', '3,16-alpha,17-beta-Trihydroxyoestra-1,3,5(10)-triene', 'Estriol (Standard)', 'UNII-FB33469R8E', 'BRN 2508172', '1,3,5(10)-Estratriene-3,16alpha,17beta-Triol', '16.alpha.,17.beta.-Oestriol', 'DTXSID9022366', 'OE3', '1,3,5(10)-Estratriene-3,16-alpha,17beta-triol', 'Oestra-1,3,5(10)-triene-3,16-alpha,17-beta-triol', 'FB33469R8E', 'Estra-1,3,5(10)-triene-3,16,17-triol', 'Estra-1,3,5(10)-triene-3,16,17-triol, (16alpha,17beta)-', '16.alpha.-Hydroxy-17.beta.-estradiol', 'DTXCID002366', 'Estriol [USP:INN:BAN:JAN]', '4-06-00-07550 (Beilstein Handbook Reference)', 'NSC12169', 'MFCD00003691', '(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol', 'ESTRIOL (MART.)', 'ESTRIOL [MART.]', 'ESTRIOL (USP-RS)', 'ESTRIOL [USP-RS]', '1,3,5-ESTRATRIENE-3B,16A,17B-TRIOL', '1306-04-3', 'ESTRIOL (EP MONOGRAPH)', 'ESTRIOL [EP MONOGRAPH]', 'ESTRIOL (USP MONOGRAPH)', 'Estriol (USP:INN:BAN:JAN)', 'ESTRIOL [USP MONOGRAPH]', '3,16.alpha.,17.beta.-Estriol', '(16A,17B)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL', 'ESTRIOL (EMA EPAR VETERINARY)', 'ESTRIOL [EMA EPAR VETERINARY]', '16a-Hydroxyestradiol', '(1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol', '3,17.beta.-Estriol', 'Estriel (TN)', 'Oestriol [Steroidal oestrogens]', 'Estra-1,3,5(10)-triene-3,16,17-triol, (16.alpha.,17.beta.)-', 'SR-01000721851', '16alpha,17beta Estriol', '1,3,5(10)-Estratriene-3,16.alpha.,17.beta.-triol', 'Estra-1,3,5(10)-trien-3,16.alpha.,17.beta.-triol', 'Estra-1,3,5(10)-triene-3,16.alpha.,17.beta.-triol', '1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL', '1,3,5-Estratriene-3.beta.,16-.alpha.,17-.beta.-triol', '1,3,5-Oestratriene-3-.beta.,16.alpha.,17.beta.-triol', '3,16.alpha.,17.beta.-Trihydroxy-1,3,5(10)-estratriene', '3,16.alpha.,17.beta.-Trihydroxyestra-1,3,5(10)-triene', 'Oestra-1,3,5(10)-triene-3,16.alpha., 17.beta.-triol', 'Trophicreme', '3,16.alpha.,17.beta.-Trihydroxy-.delta.-1,3,5-estratriene', 'Ostriol', 'Ovestinon', 'Gynsan', '3,16.alpha.,17.beta.-Trihydroxy-.delta.-1,3,5-oestratriene', '(16.alpha.,17.beta.)-Estra-1,3,5(10)-triene-3,16,17-triol', '(16.alpha.,17.beta.)-Oestra-1,3,5(10)-triene-3,16,17-triol', 'Estro-Life', '16alpha-Estriol', '3,16-.alpha.,17-.beta.-Oestriol', 'Holin V', 'CAS-50-27-1', '16a-Estriol', 'NCGC00166111-01', '16a,17b-Estriol', 'Estriol 5.0 Cream', 'Estriol, 98%', 'Estra-1,3,5(10)-triene-3,16,17-triol, (16a,17b)-', 'ESTRIOL [HSDB]', 'Estriol, >=97%', 'ESTRIOL [JAN]', 'ESTRIOL [MI]', '3,16a,17b-Estriol', 'Prestwick0_001096', 'Prestwick1_001096', 'Prestwick2_001096', 'Prestwick3_001096', 'Estriol (JP17/USP)', 'E0218', 'ESTRIOL [WHO-DD]', 'Epitope ID:140131', '1,3,5(10)-Estratrien-3,16.alpha.,17.beta.-triol', 'Advanced Formula Estro-Life', 'Estra-1,3,5(10)-triene-3,16-.alpha., l7-.beta.-triol', 'SCHEMBL78033', 'BSPBio_001172', 'ESTRIOL [GREEN BOOK]', '3,16-.alpha.,17-.beta.-Trihydroxyoestra-1,3,5(10)-triene', 'MLS000069812', 'BIDD:ER0124', 'SPBio_003056', 'BPBio1_001290', 'CHEMBL193482', 'GTPL2821', 'Estriol 1.0 mg/ml in Methanol', 'HY-B0412R', 'HMS1571K14', 'HMS2090E20', 'HMS2098K14', 'HMS2234A18', 'HMS3715K14', 'HMS3884P19', 'BCP23357', 'HY-B0412', 'Tox21_112320', 'Tox21_301604', 'BDBM50410506', 'LMST02010003', 's2466', 'AKOS015894926', 'Tox21_112320_1', 'BCP9000661', 'CCG-221096', 'DB04573', 'Estriol 100 microg/mL in Acetonitrile', 'Estriol, purum, >=97.0% (HPLC)', 'FD12050', 'SMP1_000122', 'NCGC00166111-02', 'NCGC00179277-01', 'NCGC00255193-01', 'NCGC00274080-01', 'AS-13735', 'Estriol, meets USP testing specifications', 'SMR000059210', 'BCP0726000219', 'AB00514045', 'CS-0694816', 'Estriol, VETRANAL(TM), analytical standard', 'NS00009155', 'WLN: L E5 B666TTT&J E1 FQ GQ OQ', 'C05141', 'D00185', 'Estra-1,3,5(10)-triene-3,16a,17b-triol', '3,16a,17b-Trihydroxyestra-1,3,5(10)-triene', '3,17.beta.-Trihydroxy-1,3,5(10)-estratriene', '3,17.beta.-Trihydroxyestra-1,3,5(10)-triene', 'AB00514045-08', 'AB00514045-09', 'AB00514045_10', 'EN300-7390799', '(16.alpha.,3,5(10)-triene-3,16,17-triol', 'Q409721', '3,17.beta.-Trihydroxy-.delta.-1,3,5-estratriene', '3,17.beta.-Trihydroxy-.delta.-1,3,5-oestratriene', 'Q-201072', 'SR-01000721851-3', 'SR-01000721851-4', '1,5(10)-Estratriene-3,16.alpha., 17.beta.-triol', '1,5(10)-Estratriene-3,16.alpha.,17.beta.-triol', '3,16alpah,17beta-Trihydroxyestra-1,3,5(10)-triene', '3,16alpha,17beta-Trihydroxyestra-1,3,5(10)-triene', 'BRD-K17016787-001-03-5', 'BRD-K17016787-001-16-7', 'Estra-1,5(10)-trien-3,16.alpha.,17.beta.-triol', 'Estra-1,5(10)-triene-3,16.alpha.,17.beta.-triol', '1,5-Estratriene-3.beta.,16-.alpha.,17-.beta.-triol', '1,5-Oestratriene-3-.beta.,16.alpha.,17.beta.-triol', '13b-Methyl-1,3,5(10)-gonatriene-3,16a,17b-triol', 'Estra-1,5(10)-trien-3,16.alpha., 17.beta.-triol', 'Estra-1,5(10)-triene-3,16.alpha., 17.beta.-triol', 'Estriol, European Pharmacopoeia (EP) Reference Standard', 'Oestra-1,5(10)-triene-3,16.alpha., 17.beta.-triol', 'Oestra-1,5(10)-triene-3,16.alpha.,17.beta.-triol', '6EC6F23B-A991-4606-8BC7-146D915DAB31', 'Estriol, United States Pharmacopeia (USP) Reference Standard', '(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acidt-butyl ester', '13beta-METHYL-1,3,5(10)-GONATRIENE-3,16alpha,17beta-TRIOL', 'estra-1(10),2,4-triene-3,16,17-triol, (16alpha,17beta)-', 'Estra-1,5(10)-triene-3,16,17-triol, (16.alpha.,17.beta.)-', '(9beta,13alpha,16beta,17beta)-estra-1(10),2,4-triene-3,16,17-triol', '13.BETA.-METHYL-1,3,5(10)-GONATRIENE-3,16.ALPHA.,17.BETA.-TRIOL', 'Estriol for system suitability, European Pharmacopoeia (EP) Reference Standard', '(13S,16R,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol', '(1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol', '(8R,13S,16R,17R)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol', '(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16, 17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol', 'estriol', 'Estriol', '50-27-1']	288.172545	2.00817	missing	mcedrug	pluskal_fda_drugs_5005_D10_id
NZHGWWWHIYHZNX-CSKARUKUSA-N	NZHGWWWHIYHZNX	COc1c(OC)cc(C=CC(=O)Nc2ccccc2C(=O)O)cc1	COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1	tranilast	"['tranilast', '53902-12-8', 'Rizaben', 'trans-Tranilast', '70806-55-2', 'Tranilastum', 'MK 341', 'N-(3,4-Dimethoxycinnamoyl)anthranilic acid', 'Tranilast trans-', 'MK-341', 'Tranilast (trans-)', '(E)-2-(3-(3,4-dimethoxyphenyl)acrylamido)benzoic acid', 'SB-252218', 'HVF50SMY6E', 'NSC-758970', '2-((3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl)amino)benzoic acid', '2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid', 'MLS000028468', 'Tranilast (SB 252218)', '53902-17-3', 'CHEBI:77572', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino]benzoic Acid', 'MFCD00864787', 'NCGC00018185-05', 'SMR000058373', '2-{[(2e)-3-(3,4-Dimethoxyphenyl)prop-2-Enoyl]amino}benzoic Acid', '(E)-2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino]benzoic acid', 'BENZOIC ACID, 2-((3-(3,4-DIMETHOXYPHENYL)-1-OXO-2-PROPENYL)AMINO)-', 'Tranilastum [INN-Latin]', '2-(3-(3,4-dimethoxyphenyl)acrylamido)benzoic acid', 'Tranilast [USAN:INN:JAN]', '2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid', 'Tranpro', '2-({(2E)-3-[3,4-bis(methyloxy)phenyl]prop-2-enoyl}amino)benzoic acid', 'Benzoic acid,2-[[3-(3-methoxy-4-propoxyphenyl)-1-oxo-2-propenyl]amino]-', 'Rizaben (TN)', ""N-(3',4'-dimethoxycinnamoyl)anthranilic acid"", 'SR-01000003092', ""n-(3',4'-dimethoxycinnamoyl) anthranilic acid"", 'UNII-HVF50SMY6E', 'DTXSID7023693', 'Benzoic acid, 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino]-', 'Anthranilic acid, N-(3,4-dimethoxycinnamoyl)-', 'Tranilast- Bio-X', 'MK 341;SB 252218', 'NU-3450', 'TRANILAST [INN]', 'TRANILAST [JAN]', 'TRANILAST [MI]', 'SB 252218', 'TRANILAST [USAN]', 'Opera_ID_1657', 'TRANILAST [MART.]', 'T 0318', 'TRANILAST [WHO-DD]', 'Lopac0_001193', 'SCHEMBL29875', 'BSPBio_003561', 'MLS000759509', 'MLS001065902', 'MLS001077269', 'MLS001424045', 'MLS002207030', 'MLS006010043', 'SPECTRUM1505333', 'CHEMBL415324', 'DTXCID403693', 'GTPL6326', 'Tranilast (JP17/USAN/INN)', 'BDBM21613', 'CHEBI:92320', 'HMS2051F05', 'HMS2089L07', 'HMS2094I21', 'HMS2230F18', 'HMS3263P07', 'HMS3412G17', 'HMS3648A16', 'HMS3676G17', 'HMS3713J04', 'Pharmakon1600-01505333', '(2-Phenylthiazol-5-yl)methylamine', 'AMY14167', 'BCP06359', 'BCP15888', 'HY-B0195', 'Tox21_110836', 'Tox21_501193', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino] benzoic acid', 'AC-940', 'CCG-39992', 'HB1201', 'HSCI1_000076', 'NSC758970', 's5871', 'AKOS002841076', 'Tranilast, >=98% (HPLC), powder', 'DB07615', 'KS-1193', 'LP01193', 'NC00171', 'NSC 758970', 'SDCCGSBI-0051160.P004', 'NCGC00018185-04', 'NCGC00018185-06', 'NCGC00018185-08', 'NCGC00018185-09', 'NCGC00018185-10', 'NCGC00018185-20', 'NCGC00018185-23', 'NCGC00018185-26', 'NCGC00021458-04', 'NCGC00021458-05', 'NCGC00021458-07', 'NCGC00261878-01', 'AC-35254', 'BD164491', ""N-5'"", 'SB252218', 'SBI-0051160.P003', 'CAS-53902-12-8', 'EU-0101193', 'NS00068062', 'S1439', 'SW197551-3', 'N-(3 ,4 -dimethoxycinnamoyl)anthranilic acid', 'D02027', 'AB00382987-18', 'AB00382987-19', 'AB00382987_21', 'A829819', 'A923780', '2-(3,4-Dimethoxy-trans-cinnamoylamino)benzoic acid', 'Q-201849', 'Q2325594', 'SR-01000003092-2', 'SR-01000003092-4', 'SR-01000003092-9', 'BRD-K17849083-001-02-2', 'BRD-K17849083-001-03-0', 'BRD-K19533706-001-01-9', 'Q27164069', 'SR-01000003092-16', '2-[3-(3,4-Dimethoxyphenyl)-acryloylamino]-benzoic acid', '2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid', '2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic Acid', 'tranilast; 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino] benzoic acid', 'D27', 'tranilast', 'trans-Tranilast', '70806-55-2']"	327.110673	1.6390499999999997	both	mcedrug	pluskal_fda_drugs_5005_D10_id
RDJGLLICXDHJDY-UHFFFAOYSA-N	RDJGLLICXDHJDY	CC(C(=O)O)c1cc(Oc2ccccc2)ccc1	CC(C(=O)O)c1cc(Oc2ccccc2)ccc1	fenoprofen	['fenoprofen', '2-(3-Phenoxyphenyl)propanoic acid', '29679-58-1', '31879-05-7', 'Fenoprofenum', 'Nalfon', 'Fenoprofene', 'Fenoprofeno', '2-(3-Phenoxyphenyl)propionic acid', '(+/-)-Fenoprofen', '(+-)-m-Phenoxyhydratropic acid', 'alpha-Methyl-3-phenoxybenzeneacetic acid', '2-(m-phenoxyphenyl)propionic acid', '(+-)-2-(3-Phenoxyphenyl)propionic acid', 'alpha-(m-phenoxyphenyl)propionic acid', '3-Phenoxyhydratropic acid', 'Lilly-53858', 'Fenoprofene [INN-French]', 'Fenoprofenum [INN-Latin]', 'Fenoprofeno [INN-Spanish]', 'CHEBI:5004', 'HSDB 3328', 'UNII-RA33EAC7KY', 'Lilly 53858', 'RA33EAC7KY', 'EINECS 250-850-3', 'NSC-757813', 'BRN 2118687', 'Fenoprofen calcium hydrate', 'Benzeneacetic acid, alpha-methyl-3-phenoxy-, (+-)-', '(+/-)-m-phenoxyhydratropic acid', 'Benzeneacetic acid, alpha-methyl-3-phenoxy-', 'EINECS 249-770-1', 'DL-2-(3-phenoxyphenyl)propionic acid', '2-[3-(phenyloxy)phenyl]propanoic acid', 'CHEMBL1297', 'Feneprofen calcium salt dihydrate', 'DTXSID9023045', 'MFCD00072027', 'NSC 757813', 'Fenoprofen calcium salt dihydrate', '(2R)-2-(3-phenoxyphenyl)propanoic acid', 'Fenoprofene (INN-French)', 'Fenoprofenum (INN-Latin)', 'Fenoprofeno (INN-Spanish)', 'Lilly 53838', 'Benzeneacetic acid, .alpha.-methyl-3-phenoxy-, (.+/-.)-', 'Fenoprofen (USAN/INN)', 'UNM-0000306101', 'Hydratropic acid, m-phenoxy-, (+-)-', 'Fenoprofen [USAN:INN:BAN]', 'Spectrum_001252', 'Benzeneacetic acid, ?-methyl-3-phenoxy-', 'Benzeneacetic acid, |A-methyl-3-phenoxy-', 'FENOPROFEN [MI]', 'FENOPROFEN [INN]', 'Prestwick0_000754', 'Prestwick1_000754', 'Prestwick2_000754', 'Prestwick3_000754', 'Spectrum2_001391', 'Spectrum3_000910', 'Spectrum4_001009', 'Spectrum5_001311', 'FENOPROFEN [HSDB]', 'FENOPROFEN [USAN]', '3-phenoxy-hydratropic acid', 'FENOPROFEN [VANDF]', 'Epitope ID:139975', 'SCHEMBL3797', 'FENOPROFEN [WHO-DD]', 'BSPBio_000768', 'KBioGR_001477', 'KBioSS_001732', 'DivK1c_000848', 'SPECTRUM1501011', 'SPBio_001402', 'SPBio_002707', 'BPBio1_000846', 'DTXCID503045', 'GTPL4820', 'BDBM54705', 'HMS502K10', 'HY-B1456A', 'KBio1_000848', 'KBio2_001732', 'KBio2_004300', 'KBio2_006868', 'KBio3_001860', 'M01AE04', 'cid_16219353', 'NINDS_000848', 'HMS1921B19', 'HMS2090G18', 'HMS2092B07', 'Pharmakon1600-01501011', '2-(3-phenoxyphenyl)-propionic acid', '(.+/-.)-m-Phenoxyhydratropic acid', 'CCG-39009', 'NSC757813', '2-(3-Phenoxy-phenyl)-propionic acid', '2-(3-Phenoxyphenyl)propanoic acid #', 'AKOS005256238', 'alpha-(m-phenoxyphenyl)-propionic acid', 'CS-W019775', 'DB00573', '(+-)-M-PHENOXYHYDROTROPIC ACID', 'IDI1_000848', '3-(4-Phenoxyphenyl)propionic acid,98%', 'NCGC00094887-01', 'NCGC00094887-02', 'NCGC00094887-03', 'AS-30559', 'SBI-0051632.P002', '(+/-)-2-(3-Phenoxyphenyl)propionic acid', 'Hydratropic acid, m-phenoxy-, (.+/-.)-', 'AB00052197', 'NS00003905', 'Benzeneacetic acid, .alpha.-methyl-3-phenoxy-', 'C06997', 'D02350', 'EN300-124340', 'AB00052197-04', 'AB00052197_05', 'AB00052197_06', 'A875776', 'calcium;2-(3-phenoxyphenyl)propanoic acid;hydrate', 'calcium;2-(3-phenoxyphenyl)propionic acid;hydrate', 'SR-05000001767', 'ALPHA-DL-2-(3-PHENOXYPHENYL)PROPIONIC ACID', 'J-018559', 'Q2555245', 'SR-05000001767-1', 'Di-benzeneacetate, .alpha.-methyl-3-phenoxy-, calcium salt, dihydrate', '71720-56-4', 'Fenoprofen (Calcium hydrate)', 'Fenoprofen Calcium Salt', 'Fenoprofen calcium salt hydrate', 'MFCD00242722', 's3027', 'AKOS025311090', 'CCG-270042', 'D82996', 'fenoprofen', 'Fenoprofen (Calcium hydrate)', '71720-56-4']	242.094294	2.687470000000001	missing	mcedrug	pluskal_fda_drugs_5005_D10_id
WDPYZTKOEFDTCU-WDJQFAPHSA-N	WDPYZTKOEFDTCU	CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	dexamethasone palmitate	['dexamethasone palmitate', '14899-36-6', 'Dexamethasone 21-palmitate', 'Dexamethasone palmitate [JAN]', 'Limethason', '601XWN7060', '[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate', 'Dexamethasone palmitate (JAN)', 'BRN 6031847', 'UNII-601XWN7060', 'Limethason (TN)', 'NOVA-63035', 'SCHEMBL93887', '9-Fluoro-11,17-dihydroxy-16-methyl-21-((1-oxohexadecyl)oxy)pregna-1,4-diene-3,20-dione (11beta,16alpha)-', 'DTXSID8022903', 'CHEBI:31471', 'NOVA63035', 's5184', 'AKOS040741625', 'DEXAMETHASONE PALMITATE [WHO-DD]', 'NCGC00522021-01', 'MS-30856', 'Palmitic acid, 21-ester with 9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-((1-oxohexadecyl)oxy)-, (11beta,16alpha)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, 21-palmitate', 'HY-128922', 'CS-0102469', 'D01615', 'Q27263139', '(11beta,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl hexadecanoate', '2-((8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl palmitate', '9-FLUORO-11,17-DIHYDROXY-16-METHYL-21-((1- OXOHEXADECYL)OXY)PREGNA-1,4-DIENE-3,20-DIONE (11.BETA.,16.ALPHA.)-', 'dexamethasone palmitate', 'Dexamethasone palmitate', '14899-36-6']	630.429568	7.927900000000011	positive	mcedrug	pluskal_fda_drugs_5005_D11_id
WGRQANOPCQRCME-PMACEKPBSA-N	WGRQANOPCQRCME	Cc1nn(-c2ccccc2)c(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1	Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1	Teneligliptin	['Teneligliptin', '760937-92-6', 'Teneligliptin [INN]', 'MP-513', 'Teliglietin', '[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone', '28ZHI4CF9C', 'CHEMBL2147777', 'Teneligliptin (INN)', '906093-29-6', '{(2s,4s)-4-[4-(3-Methyl-1-Phenyl-1h-Pyrazol-5-Yl)piperazin-1-Yl]pyrrolidin-2-Yl}(1,3-Thiazolidin-3-Yl)methanone', 'UNII-28ZHI4CF9C', 'Teneli', '((2S,4S)-4-(4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)PIPERAZIN-1-YL)PYRROLIDIN-2-YL)(1,3-THIAZOLIDIN-3-YL)METHANONE', 'CS-0882', 'TENELIGLIPTIN [MI]', 'SCHEMBL161778', 'TENELIGLIPTIN [WHO-DD]', 'GTPL9906', 'DTXSID30997419', 'CHEBI:136042', 'WGRQANOPCQRCME-PMACEKPBSA-N', 'MP513', 'AMY40806', 'BDBM50391565', 'MFCD13195565', 'AKOS025401965', 'DB11950', 'compound 8g [PMID: 22959556]', 'NCGC00378896-02', 'NCGC00378896-03', 'NCGC00378896-04', '((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone', 'AC-27649', 'AS-83281', 'HY-14806', 'NS00072195', 'D08616', 'TENELIGLIPTIN  (CONTAIN AROUND 5% HEXANES)', 'Q15269678', '((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone hydrobromide', '{4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone', '3-{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl}thiazolidine', 'M51', 'Teneligliptin (hydrobromide)', 'Teneligliptin', 'Teneligliptin (hydrobromide)', '906093-29-6']	426.220181	0.9407900000000008	positive	mcedrug	pluskal_fda_drugs_5005_D11_id
RRAFCDWBNXTKKO-UHFFFAOYSA-N	RRAFCDWBNXTKKO	C=CCc1cc(OC)c(O)cc1	C=CCc1cc(OC)c(O)cc1	eugenol	"['eugenol', '97-53-0', '4-Allyl-2-methoxyphenol', '4-Allylguaiacol', 'Eugenic acid', 'Allylguaiacol', 'p-Eugenol', 'Caryophyllic acid', 'p-Allylguaiacol', '2-Methoxy-4-prop-2-enylphenol', '2-Methoxy-4-allylphenol', 'Engenol', 'Phenol, 2-methoxy-4-(2-propenyl)-', '1,3,4-Eugenol', '2-Methoxy-4-(2-propenyl)phenol', '5-Allylguaiacol', 'Synthetic eugenol', '1-Hydroxy-2-methoxy-4-allylbenzene', '4-Allylcatechol-2-methyl ether', '2-Methoxy-1-hydroxy-4-allylbenzene', '4-Allyl-1-hydroxy-2-methoxybenzene', 'bioxeda', '1-Hydroxy-2-methoxy-4-prop-2-enylbenzene', '2-methoxy-4-(prop-2-en-1-yl)phenol', '2-Hydroxy-5-allylanisole', 'FEMA No. 2467', '4-Hydroxy-3-methoxy-1-allylbenzene', '4-Hydroxy-3-methoxyallylbenzene', '2-Methoxy-4-(2-propen-1-yl)phenol', 'Eugenol (natural)', 'Phenol, 4-allyl-2-methoxy-', '4-Allylcatechol 2-methyl ether', 'NCI-C50453', '1-allyl-4-hydroxy-3-methoxybenzene', '1-Allyl-3-methoxy-4-hydroxybenzene', 'Caswell No. 456BC', 'FEMA Number 2467', '2-Metoksy-4-allilofenol', 'CCRIS 306', 'FA 100', 'CHEBI:4917', 'HSDB 210', 'NSC 209525', 'Caryophillic acid', 'NSC-8895', 'EINECS 202-589-1', 'Eugenol (USP)', 'Eugenol [USP]', 'EPA Pesticide Chemical Code 102701', 'NSC-209525', 'UNII-3T8H1794QW', 'BRN 1366759', 'DTXSID9020617', 'Phenol, 2-methoxy-4-(2-propen-1-yl)-', 'AI3-00086', '3T8H1794QW', 'MFCD00008654', 'naturel', 'CHEMBL42710', 'DTXCID90617', '2-Methoxy-4-(3-propenyl)phenol', 'EC 202-589-1', '3-(3-methoxy-4-hydroxyphenyl)propene', 'NCGC00091449-05', 'EUGENOL (IARC)', 'EUGENOL [IARC]', 'EUGENOL (II)', 'EUGENOL [II]', 'EUGENOL (MART.)', 'EUGENOL [MART.]', 'EUGENOL (USP-RS)', 'EUGENOL [USP-RS]', 'Eugenol [USAN]', 'WLN: 1U2R DQ CO1', 'EUGENOL (EP MONOGRAPH)', 'EUGENOL [EP MONOGRAPH]', 'EUGENOL (USP MONOGRAPH)', 'EUGENOL [USP MONOGRAPH]', 'CAS-97-53-0', '2-Metoksy-4-allilofenol [Polish]', 'SR-05000002043', 'allylguaicol', 'natural', 'naturale', 'oogenol', 'phenylpropanoid', 'redistillation', 'Eugenolum', 'fractionation,', 'animal feed', 'water white', 'Dentek Eugenol', 'alim ue', 'fami qs', 'Teething Gel', 'ugenol,', 'eugenic acid,', 'clove,', 'Isolate,', 'US Pharmacopoeia', 'Eugenol BP', 'flash distillation', 'clove oil fraction', 'Nuby Teething Gel', 'Eugenol,(S)', '1-hydroxy-4-allyl-2-methoxybenzene', 'Red Cross Toothache', 'British Pharmacopoeia', 'clove oil terpeneless', 'eugenol for synthesis', 'Eugenol1518', '4-allyl-2methoxyphenol', '3s0e', 'EFEUF,', 'EUGENOL [VANDF]', 'EUGENOL [FHFI]', 'EUGENOL [HSDB]', 'EUGENOL [INCI]', 'Marshall Toothache Drops', '4-allyl 2-methoxyphenol', 'EUGENOL [FCC]', 'EUGENOL [MI]', 'Spectrum2_001264', 'Spectrum3_000646', 'Spectrum4_001783', 'Spectrum5_000425', 'EUGENOL [WHO-DD]', '4-allyl-2-methoxy-Phenol', 'bmse010053', 'Epitope ID:114091', 'Eugenol, puriss., 98%', 'AnaDent Childrens Kanka Gel', 'Eugenol Toothache Medication', 'SCHEMBL20361', 'BSPBio_002251', 'KBioGR_002327', 'MLS000028901', 'SEUGE0001', 'BIDD:ER0696', 'DivK1c_000692', 'SPECTRUM1500296', 'SPBio_001228', 'GTPL2425', 'HMS502C14', 'KBio1_000692', 'KBio3_001471', '2-methoxy-4-prop-2-enyl-phenol', 'Eugenol, ReagentPlus(R), 99%', 'NSC8895', '4-(2-Propenyl)-2-methoxyphenol', 'Eugenol, natural, >=98%, FG', 'NINDS_000692', 'Eugenol, >=98%, FCC, FG', 'HMS1920O08', 'HMS2091F09', 'Pharmakon1600-01500296', '2-methoxy-4-(2-propenyl)-phenol', 'HY-N0337', 'Tox21_111134', 'Tox21_202040', 'Tox21_300105', 'BDBM50164168', 'CCG-38827', 'NSC209525', 'NSC757030', 's4706', 'Eugenol, tested according to Ph.Eur.', 'AKOS000121354', 'Tox21_111134_1', 'CS-7807', 'DB09086', 'FS-2702', 'NSC-757030', 'SDCCGMLS-0066578.P001', 'IDI1_000692', 'USEPA/OPP Pesticide Code: 102701', 'Eugenol 1000 microg/mL in Acetonitrile', 'NCGC00091449-01', 'NCGC00091449-02', 'NCGC00091449-03', 'NCGC00091449-04', 'NCGC00091449-06', 'NCGC00091449-07', 'NCGC00091449-08', 'NCGC00091449-10', 'NCGC00253915-01', 'NCGC00259589-01', 'AC-34149', 'Eugenol, Vetec(TM) reagent grade, 98%', 'SMR000059114', ""2-METHOXY-4-(2'-PROPENYL)PHENOL"", 'SBI-0051381.P003', 'Eugenol, PESTANAL(R), analytical standard', 'A0232', 'FT-0615974', 'NS00003629', 'EN300-16622', 'D04117', 'AB00051992_02', 'A845719', 'Eugenol, primary pharmaceutical reference standard', 'Q423357', 'Eugenol, certified reference material, TraceCERT(R)', 'Q-201105', 'SR-05000002043-1', 'SR-05000002043-2', 'BRD-K32977963-001-01-9', 'BRD-K32977963-001-03-5', 'Z56347226', 'EUGENOL (CONSTITUENT OF HOLY BASIL LEAF) [DSC]', 'Eugenol, European Pharmacopoeia (EP) Reference Standard', 'F0001-2306', '2-methoxy-4-(prop-2-en-1-yl)phenol4-allyl-2-methoxyphenol', 'EUGENOL (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]', 'EUGENOL (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]', 'Eugenol, United States Pharmacopeia (USP) Reference Standard', 'Eugenol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H', 'eugenol', 'Eugenol', '97-53-0']"	164.08373	1.14977	missing	mcedrug	pluskal_fda_drugs_5005_D11_id
KJFBVJALEQWJBS-XUXIUFHCSA-N	KJFBVJALEQWJBS	CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O	CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Maribavir	['Maribavir', '176161-24-3', 'Benzimidavir', 'livtencity', '1263W94', 'Camvia', '(2S,3S,4R,5S)-2-(5,6-dichloro-2-(isopropylamino)-1H-benzo[d]imidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'BW-1263W94', 'UNII-PTB4X93HE1', 'PTB4X93HE1', 'GW-257406X', 'GW-1263', 'BW 1263W94', '5,6-Dichloro-2-(isopropylamino)-1-beta-L-ribofuranosyl-1H-benzimidazole', '(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol', 'DTXSID60170091', '1263-W-94', 'GW257406X', 'GW 1263', 'G1263', '5,6-Dichloro-N-(1-methylethyl)-1-beta-L-ribofuranosyl-1H-benzimidazol-2-amine', '5,6-Dichloro-2-(isopropylamino)-1-beta-L-ribofuranosylbenzimidazole', '1H-Benzimidazol-2-amine, 5,6-dichloro-N-(1-methylethyl)-1-beta-L-ribofuranosyl-', 'Maribavir [USAN]', 'maribavirum', 'Maribavir [USAN:INN:BAN]', 'Camvia(TM)', 'Camvia (TN)', 'MARIBAVIR [INN]', 'Maribavir (USAN/INN)', '1263W94;BW1263W94;GW257406X', 'MARIBAVIR [WHO-DD]', 'SCHEMBL791309', 'CHEMBL515408', 'DTXCID0092582', 'GTPL12049', 'J05AX10', 'KJFBVJALEQWJBS-XUXIUFHCSA-N', 'EX-A7816', 'BW1263W94', '5,6-Dichloro-2-(isopropylamino)-1-(beta-L-ribofuranosyl)-1H-benzimidazole', 'AKOS015962194', 'DB06234', 'GW 257406X', 'NCGC00378559-03', 'AC-22286', 'AS-49903', 'HY-16305', 'VP-41263', 'NS00069338', 'D04859', 'O10059', 'Q6762512', 'Maribavir (1263W94, benzimidazole D-ribose derivative)', '5,6-Dichloro-2-(isopropylamino)-1-(.beta.-L-ribofuranosyl)benzimidazole', '5,6-dichloro-2-isopropylamino-1-(beta-l-ribofuranosyl)-1h-benzimidazole', '1H-BENZIMIDAZOL-2-AMINE, 5,6-DICHLORO-N-(1-METHYLETHYL)-1-.BETA.-L-RIBOFURANOSYL-', '5,6-DICHLORO-2-(ISOPROPYLAMINO)-1-.BETA.-L-RIBOFURANOSYLBENZIMIDAZOLE', '5,6-DICHLORO-N-(1-METHYLETHYL)-1-.BETA.-L-RIBOFURANOSYL-1H-BENZIMIDAZOL-2-AMINE', '(2S,3S,4R,5S)-2-(5,6-Dichloro-2-(isopropylamino)-1H-benzo[d]-imidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2S,3S,4R,5S)-2-[5,6-dichloro-2-(isopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Maribavir', 'Maribavir', '176161-24-3']	375.075261	0.9658699999999996	both	mcedrug	pluskal_fda_drugs_5005_D11_id
SSDRNUPMYCFXGM-ZZHSESOFSA-N	SSDRNUPMYCFXGM	Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1	Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1	Valemetostat	['Valemetostat', '1809336-39-7', 'Valemetostat [INN]', 'EZH1/2 inhibitor DS-3201', '60RD0234VE', 'DS-3201', 'UNII-60RD0234VE', '(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide', 'DS-3201b', 'DS3201', 'Ezharmia', 'Valemetostat?', 'Valemetostat 2HCl', 'Valemetostat (DS-3201)', 'VALEMETOSTAT [WHO-DD]', 'CHEMBL4597193', 'SCHEMBL18393626', 'SCHEMBL18393627', 'SCHEMBL18639210', '(R)-OR-S2', 'GTPL12282', 'EX-A3423', 'NSC813381', 's8926', 'AKOS040740515', 'DS-3201DS-3201', 'NSC-813381', 'AC-36896', 'MS-29068', 'HY-109108', 'CS-0039740', 'D11551', 'A934550', '(2R)-7-chloro-2-[trans-4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide', '(R)-7-chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4R)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide', 'Valemetostat', 'Valemetostat', '1809336-39-7']	487.223784	4.192880000000003	positive	mcedrug	pluskal_fda_drugs_5005_D11_id
NZHGWWWHIYHZNX-CSKARUKUSA-N	NZHGWWWHIYHZNX	COc1c(OC)cc(C=CC(=O)Nc2ccccc2C(=O)O)cc1	COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1	tranilast	"['tranilast', '53902-12-8', 'Rizaben', 'trans-Tranilast', '70806-55-2', 'Tranilastum', 'MK 341', 'N-(3,4-Dimethoxycinnamoyl)anthranilic acid', 'Tranilast trans-', 'MK-341', 'Tranilast (trans-)', '(E)-2-(3-(3,4-dimethoxyphenyl)acrylamido)benzoic acid', 'SB-252218', 'HVF50SMY6E', 'NSC-758970', '2-((3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl)amino)benzoic acid', '2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid', 'MLS000028468', 'Tranilast (SB 252218)', '53902-17-3', 'CHEBI:77572', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino]benzoic Acid', 'MFCD00864787', 'NCGC00018185-05', 'SMR000058373', '2-{[(2e)-3-(3,4-Dimethoxyphenyl)prop-2-Enoyl]amino}benzoic Acid', '(E)-2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino]benzoic acid', 'BENZOIC ACID, 2-((3-(3,4-DIMETHOXYPHENYL)-1-OXO-2-PROPENYL)AMINO)-', 'Tranilastum [INN-Latin]', '2-(3-(3,4-dimethoxyphenyl)acrylamido)benzoic acid', 'Tranilast [USAN:INN:JAN]', '2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid', 'Tranpro', '2-({(2E)-3-[3,4-bis(methyloxy)phenyl]prop-2-enoyl}amino)benzoic acid', 'Benzoic acid,2-[[3-(3-methoxy-4-propoxyphenyl)-1-oxo-2-propenyl]amino]-', 'Rizaben (TN)', ""N-(3',4'-dimethoxycinnamoyl)anthranilic acid"", 'SR-01000003092', ""n-(3',4'-dimethoxycinnamoyl) anthranilic acid"", 'UNII-HVF50SMY6E', 'DTXSID7023693', 'Benzoic acid, 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino]-', 'Anthranilic acid, N-(3,4-dimethoxycinnamoyl)-', 'Tranilast- Bio-X', 'MK 341;SB 252218', 'NU-3450', 'TRANILAST [INN]', 'TRANILAST [JAN]', 'TRANILAST [MI]', 'SB 252218', 'TRANILAST [USAN]', 'Opera_ID_1657', 'TRANILAST [MART.]', 'T 0318', 'TRANILAST [WHO-DD]', 'Lopac0_001193', 'SCHEMBL29875', 'BSPBio_003561', 'MLS000759509', 'MLS001065902', 'MLS001077269', 'MLS001424045', 'MLS002207030', 'MLS006010043', 'SPECTRUM1505333', 'CHEMBL415324', 'DTXCID403693', 'GTPL6326', 'Tranilast (JP17/USAN/INN)', 'BDBM21613', 'CHEBI:92320', 'HMS2051F05', 'HMS2089L07', 'HMS2094I21', 'HMS2230F18', 'HMS3263P07', 'HMS3412G17', 'HMS3648A16', 'HMS3676G17', 'HMS3713J04', 'Pharmakon1600-01505333', '(2-Phenylthiazol-5-yl)methylamine', 'AMY14167', 'BCP06359', 'BCP15888', 'HY-B0195', 'Tox21_110836', 'Tox21_501193', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl]amino] benzoic acid', 'AC-940', 'CCG-39992', 'HB1201', 'HSCI1_000076', 'NSC758970', 's5871', 'AKOS002841076', 'Tranilast, >=98% (HPLC), powder', 'DB07615', 'KS-1193', 'LP01193', 'NC00171', 'NSC 758970', 'SDCCGSBI-0051160.P004', 'NCGC00018185-04', 'NCGC00018185-06', 'NCGC00018185-08', 'NCGC00018185-09', 'NCGC00018185-10', 'NCGC00018185-20', 'NCGC00018185-23', 'NCGC00018185-26', 'NCGC00021458-04', 'NCGC00021458-05', 'NCGC00021458-07', 'NCGC00261878-01', 'AC-35254', 'BD164491', ""N-5'"", 'SB252218', 'SBI-0051160.P003', 'CAS-53902-12-8', 'EU-0101193', 'NS00068062', 'S1439', 'SW197551-3', 'N-(3 ,4 -dimethoxycinnamoyl)anthranilic acid', 'D02027', 'AB00382987-18', 'AB00382987-19', 'AB00382987_21', 'A829819', 'A923780', '2-(3,4-Dimethoxy-trans-cinnamoylamino)benzoic acid', 'Q-201849', 'Q2325594', 'SR-01000003092-2', 'SR-01000003092-4', 'SR-01000003092-9', 'BRD-K17849083-001-02-2', 'BRD-K17849083-001-03-0', 'BRD-K19533706-001-01-9', 'Q27164069', 'SR-01000003092-16', '2-[3-(3,4-Dimethoxyphenyl)-acryloylamino]-benzoic acid', '2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid', '2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid', '2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic Acid', 'tranilast; 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino] benzoic acid', 'D27', 'tranilast', 'Tranilast', '53902-12-8']"	327.110673	1.6390499999999997	both	mcedrug	pluskal_fda_drugs_5005_D11_id
LEBVLXFERQHONN-INIZCTEOSA-N	LEBVLXFERQHONN	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Levobupivacaine	"['Levobupivacaine', '27262-47-1', '(S)-bupivacaine', '(-)-bupivacaine', 'L(-)-Bupivacaine', 'Novabupi', ""(S)-1-Butyl-2',6'-pipecoloxylidide"", '(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', 'L-(-)-bupivacaine', '(S)-1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', 'L-bupivacaine', 'Levobupivacaine free base', '(S)-(-)-Bupivacaine', 'Bupivacaine, (s)-', ""L-(-)-1-Butyl-2',6'-pipecoloxylidide"", 'Bupivacaine, (-)-', 'Bupivacaine (-)-form', 'Levobupivacaine (INN)', 'A5H73K9U3W', 'CHEBI:6149', '(2S)-1-butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide', '27262-47-1 (free base)', 'LEVOBUPIVACAINE [INN]', 'Levobupivacaine [INN:BAN]', 'Levobupivacaina', 'Novabupi (TN)', 'MFCD00936851', 'NCGC00159482-02', 'UNII-A5H73K9U3W', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, (2S)-', ""2',6'-Pipecoloxylidide, 1-butyl-, L-(-)-"", 'SCHEMBL34537', 'BIDD:GT0471', 'LEVOBUPIVACAINE [VANDF]', 'GTPL7211', 'LEVOBUPIVACAINE [MART.]', 'CHEMBL1201193', 'DTXSID8048496', 'LEVOBUPIVACAINE [WHO-DD]', 'LEBVLXFERQHONN-INIZCTEOSA-N', '(s)-1-butyl-n-(2,6-dimethylphenyl)-2-piperidinecarboxamide', 'HY-B0653', 'BUPIVACAINE (-)-FORM [MI]', 'BDBM50350791', 'BDBM50417951', 's5181', 'AKOS016340525', 'DB01002', 'KS-5195', 'NCGC00016733-01', 'NCGC00159482-03', 'CAS-18010-40-7', 'CS-0009570', 'NS00077944', 'C07887', 'D08116', 'D87861', 'A818983', 'Q-100344', 'Q3272027', 'Z2242128693', '(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboximidic acid', '(2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)piperidine-2-carboxamide', 'ROPIVACAINE HYDROCHLORIDE MONOHYDRATE IMPURITY A [EP IMPURITY]', '41148-30-5', 'OJ0', 'Levobupivacaine hydrochloride', 'Levobupivacaine HCl', '27262-48-2', 'Chirocaine', 'Bupicaine hydrochloride (-)', ""(S)-1-Butyl-2',6'-pipecoloxylidide monohydrochloride"", 'Levobupivacaine hydrochloride [USAN]', 'UNII-J998RDZ51I', '(S)-1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride', '(S)-Bupivacaine hydrochloride', 'Levobupivacaine (hydrochloride)', 'J998RDZ51I', 'DTXSID9046071', 'CHEBI:31772', '(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride', 'Bupivacaine (-)-form hydrochloride', '(S)-1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide monohydrochloride', '(-)-Bupivacaine hydrochloride', 'levobupivacaine monohydrochloride', 'DTXCID7026071', '(S)-(-)-Bupivacaine monohydrochloride', ""2',6'-Pipecoloxylidide, 1-butyl-, hydrochloride, (-)-"", 'levobupivacaine hydrochloride (anhydrous)', '27262-48-2 (HCl)', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, monohydrochloride, (2S)-', ""(S)-1-butyl-2',6'-pipecoloxylidide hydrochloride"", '(S)-(-)-Bupivacaine hydrochloride', 'CAS-27262-48-2', 'LEVOBUPIVACAINE HYDROCHLORIDE (MART.)', 'LEVOBUPIVACAINE HYDROCHLORIDE [MART.]', '(S)-(-)-Bupivacaine HCl', 'Popscaine', 'C18H29ClN2O', '(2S)-1-butyl-2-((2,6-dimethylphenyl)carbamoyl)piperidinium chloride', '(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride', 'Chirocaine (TN)', 'SCHEMBL34174', 'CHEMBL1200749', 'HY-B0653A', 'MR-8-A2', 'SIEYLFHKZGLBNX-NTISSMGPSA-N', '(S)-(-)-BupivacaineHydrochloride', 'LEVOBUPIVACAINE HCL [VANDF]', '(-)-(S)-Bupivacaine hydrochloride', 'Tox21_111706', 'MFCD01704265', 's4061', 'AKOS016001444', 'Tox21_111706_1', 'AC-2097', 'CCG-267755', 'CS-4301', 'NCGC00178579-04', 'AS-15053', 'Levobupivacaine hydrochloride (JAN/USAN)', 'LEVOBUPIVACAINE HYDROCHLORIDE [JAN]', 'LEVOBUPIVACAINE HYDROCHLORIDE [WHO-DD]', 'Levobupivacaine hydrochloride, >=98% (HPLC)', 'D01287', 'BUPIVACAINE (-)-FORM HYDROCHLORIDE [MI]', 'EN300-7387862', 'LEVOBUPIVACAINE HYDROCHLORIDE [ORANGE BOOK]', 'Q27114682', '(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride', '(2S)-1-Butyl-N-(2,6-dimetylphenyl)piperidine-2-carboxamide monohydrochloride', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-,monohydrochloride, (2S)-', 'Levobupivacaine', 'Levobupivacaine (hydrochloride)', '27262-48-2']"	288.220164	3.4065100000000017	positive	mcedrug	pluskal_fda_drugs_5005_D11_id
ZRJBHWIHUMBLCN-SEQYCRGISA-N	ZRJBHWIHUMBLCN	CC=C1C2C=C(C)CC1(N)c1c(C2)[nH]c(=O)cc1	C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1c(C2)[nH]c(=O)cc1	(-)-huperzine A	['(-)-huperzine A', 'Huperzine A', '102518-79-6', '(-)-Selagine', 'MFCD01714949', '(-)-Huperzine A (HupA)', '(-)huperzine A', '92138-20-0', '(-)-ISOSELAGINE', 'SCHEMBL136369', 'ZRJBHWIHUMBLCN-SEQYCRGISA-N', 'HMS3887I17', 's2251', '(-)-Huperzine A, analytical standard', 'AKOS015895133', 'AKOS015951180', 'AKOS025312517', 'CCG-266893', 'CS-1153', 'HY-17387', 'BRD-K45888792-001-01-0', '(5R,9R,Z)-5-Amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one', '(-)-huperzine A', '(-)-Huperzine A', '102518-79-6']	242.141913	2.7879700000000005	positive	mcedrug	pluskal_fda_drugs_5005_D11_id
XJGVXQDUIWGIRW-UHFFFAOYSA-N	XJGVXQDUIWGIRW	CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1	CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1	loxapine	['loxapine', '1977-10-2', 'Cloxazepine', 'Oxilapine', 'Loxitane', 'Loxapin', 'Dibenzacepin', 'Dibenzoazepine', 'Adasuve', 'Loxapina', 'Loxapinum', 'Hydrofluoride 3170', 'SUM 3170', 'CL-62362', 'Lossapina', 'Loxapinum [INN-Latin]', 'Loxapina [INN-Spanish]', 'SUM-3170', 'HF3170', 'HF 3170', 'LW 3170', 'Staccato loxapine', 'S-805', 'Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-', '2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine', 'CL 62362', 'CHEBI:50841', 'CL 62,362', 'HSDB 3111', 'LER583670J', 'S 805', 'EINECS 217-835-3', 'CHEMBL831', '2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine', 'BRN 0626753', 'Dibenz(b,f)(1,4)oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-', 'UNII-LER583670J', 'DTXSID7023229', '2-Chloro-11-(4-methylpiperazino)dibenzo(b,f)(1,4)oxazepine', '2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine', '8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine', 'AZ-004', 'Lossapina [DCIT]', '2-Chloro-11-(4-methyl-1-piperazinyl)-dibenz(b,f)(1,4)oxazepine', 'Loxapinum (INN-Latin)', 'Loxapina (INN-Spanish)', 'LOXAPINE (MART.)', 'LOXAPINE [MART.]', 'C18H18ClN3O', 'Loxapine [USAN:INN:BAN]', 'Loxapine (USAN/INN)', '2-chloro-11-(4-methylpiperazin-1-yl)dibenzo(b,f)(1,4)oxazepine', 'Loxapine (water)', 'Loxapine (DMSO)', 'Adasuve (TN)', 'Loxitane Intramuscular', 'Spectrum_000355', 'CL71,563', 'LOXAPINE [HSDB]', 'LOXAPINE [USAN]', 'SpecPlus_000823', '8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine', 'LOXAPINE [INN]', 'LOXAPINE [MI]', 'LOXAPINE [VANDF]', 'Prestwick0_000132', 'Prestwick1_000132', 'Prestwick2_000132', 'Prestwick3_000132', 'Spectrum2_001737', 'Spectrum3_001830', 'Spectrum5_001857', 'LOXAPINE [WHO-DD]', 'Loxitane-C Oral Suspension', 'Lopac0_000720', 'SCHEMBL94146', 'BSPBio_000204', 'BSPBio_003479', 'GTPL205', 'KBioSS_000835', 'DivK1c_006919', 'SPBio_001814', 'SPBio_002143', 'LOXAPINE [ORANGE BOOK]', 'BPBio1_000226', 'DTXCID903229', 'BDBM22871', 'KBio1_001863', 'KBio2_000835', 'KBio2_003403', 'KBio2_005971', 'KBio3_002983', 'N05AH01', 'XJGVXQDUIWGIRW-UHFFFAOYSA-N', 'PDSP1_001058', 'PDSP2_001042', 's5197', 'AKOS030526111', 'CCG-204805', 'CS-1105', 'DB00408', 'SDCCGSBI-0050698.P003', 'QTL1_000050', 'NCGC00021145-01', 'NCGC00021145-02', 'NCGC00021145-03', 'NCGC00021145-04', 'NCGC00021145-05', 'NCGC00021145-06', 'NCGC00021145-07', 'NCGC00021145-08', 'NCGC00021145-23', 'NCGC00022279-03', 'NCGC00022279-04', 'NCGC00022279-05', 'HY-17390', 'MS-24900', 'NS00008936', 'C07104', 'D02340', 'F84888', 'Q58614', 'AB00053735_15', 'AB00053735_16', 'EN300-6479125', 'L001085', 'BRD-K39915878-036-04-6', 'BRD-K39915878-036-05-3', 'BRD-K39915878-036-15-2', '2-Chloro-11-(4-methylpiperazino)dibenz[b,f][1,4]oxazepine', '8-chloro-6-(4-methylpiperazino)benzo[b][1,4]benzoxazepine;succinic acid', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene', 'loxapine', 'Loxapine', '1977-10-2']	327.11384	2.4112600000000004	positive	mcedrug	pluskal_fda_drugs_5005_D12_id
YJYPHIXNFHFHND-UHFFFAOYSA-N	YJYPHIXNFHFHND	COc1cc2c(CCNC(C)=O)cccc2cc1	COc1cc2c(CCNC(C)=O)cccc2cc1	Agomelatine	['Agomelatine', '138112-76-2', 'Thymanax', 'Valdoxan', 'N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide', 'S20098', 'S-20098', 'Agomelatine [INN]', 'AGO-178', 'S 20098', 'Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]-', 'N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide', 'N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide', 'MFCD00916659', 'N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide', 'CHEMBL10878', 'DTXSID3057642', '137R1N49AD', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide', 'Agomelatine (INN)', 'NCGC00253646-01', 'Melitor', 'N-[2-(7-methoxy-1-naphthyl)ethyl]acetamide', 'AGO 178', 'Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide', 'Valdoxan (TN)', 'AGO178', 'N-[2-(7-Methoxynaphth-1-Yl)Ethyl]Acetamide', 'SR-01000944938', 'Agomelatine [INN:BAN]', 'AGO178C', 'UNII-137R1N49AD', 'AWY', 'Agomelatine- Bio-X', 'AGOMELATINE [MI]', 'AGOMELATINE [MART.]', 'AGOMELATINE [WHO-DD]', 'GTPL198', 'MLS006011913', 'SCHEMBL114476', 'AGOMELATINE [EMA EPAR]', 'DTXCID4031431', 'Agomelatine, >=98% (HPLC)', 'CHEBI:134990', 'BCPP000421', 'HMS3604N09', 'HMS3648G18', 'HMS3654B07', 'HMS3884A07', 'BCP02084', 'Tox21_113772', 'BDBM50035179', 'PDSP1_001305', 'PDSP1_001784', 'PDSP2_001289', 'PDSP2_001767', 's1243', 'AKOS005145681', 'AC-3395', 'BCP9000250', 'CCG-221950', 'CS-0740', 'DB06594', 'KS-1247', 'SB19508', 'NCGC00253646-10', 'BA167079', 'HY-17038', 'SMR002530056', 'SY053050', 'AM20090763', 'CAS-138112-76-2', 'FT-0657383', 'NS00007664', 'SW219177-1', 'A19445', 'D02578', 'AB01274769-01', 'AB01274769_02', 'EN300-7405421', 'L000528', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide', 'Q395229', 'Q-102507', 'SR-01000944938-1', 'SR-01000944938-3', 'F0001-2383', '(4-Chlorophenyl)-[(9H-fluoren-9-ylmethoxycarbonylamino)]-aceticacid', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide(Agomelatine)', 'Agomelatine (L(+)-Tartaric acid)', '824393-18-2', 'Agomelatine L(+)-Tartaric acid', 'S-20098 L(+)-Tartaric acid', '(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide', 'HY-17038B', 'AKOS030526914', 'CS-1780', 'MS-26590', 'A922621', 'Agomelatine', 'Agomelatine (L(+)-Tartaric acid)', '824393-18-2']	243.125929	1.58146	positive	mcedrug	pluskal_fda_drugs_5005_D12_id
XUBOMFCQGDBHNK-UHFFFAOYSA-N	XUBOMFCQGDBHNK	COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1	COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1	Gatifloxacin	['Gatifloxacin', '112811-59-3', 'Tequin', 'Gatiflo', 'Zymar', 'AM-1155', 'Zymaxid', 'gatifloxacin anhydrous', 'AM 1155', 'Zymer', 'CG 5501', '1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'BMS-206584', 'GTFX', 'BMS 206584-01', 'PD 135432', '1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'Gatifloxacin hydrate', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-', 'Gatifloxacin (INN)', 'CHEMBL31', 'MFCD00895399', 'NSC-758701', 'PD-135432', 'CHEBI:5280', 'DTXSID5045704', 'Gatilox', 'Gatiquin', 'Gatispan', '160738-57-8', 'Gaity', 'CG5501', '81485Y3A9A', 'gatifloxin', 'NCGC00068236-02', 'Gatifloxacin 100 microg/mL in Acetonitrile', 'GATIFLOXACIN [INN]', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid', 'Gatifloxacin [USAN:INN]', 'BMS-206584-01', 'DTXCID3025704', 'Bonoq', 'Gatifloxacin (sesquihydrate)', 'Tymer', '(+/-)-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid', 'SMR000043336', 'Gatifloxacin (TN)', 'CAS-112811-59-3', 'Zymer (TN)', '1-cyclopropyl-6-fluoro-8-methoxy-7-', 'SR-01000610458', '(3-methylpiperazin-1-yl)-4-oxo-1,4-', 'BMS-20658401', 'gatifloxacino', 'gatifloxacinum', 'Gatifloxcin', 'Tequin in dextrose 5% in plastic container', 'AM-1155 (*Sesquihydrate*)', 'Gatifloxacin & Gamma Interferon', 'UNII-81485Y3A9A', 'Gatifloxacin,(S)', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', '(+-)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'CG-5501', 'Kinome_3137', 'Spectrum_001909', 'CPD000043336', 'Spectrum2_000487', 'Spectrum3_000999', 'Spectrum4_001127', 'Spectrum5_001468', 'GATIFLOXACIN [MI]', 'SCHEMBL22591', 'BSPBio_002697', 'KBioGR_001613', 'KBioSS_002448', '1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'MLS000040259', 'MLS000759493', 'MLS006011836', 'GATIFLOXACIN [WHO-DD]', 'SPECTRUM1504272', 'SPBio_000353', 'Gatifloxacin Sesquihydrate,(S)', 'GTPL10816', 'KBio2_002442', 'KBio2_005010', 'KBio2_007578', 'KBio3_001917', 'XUBOMFCQGDBHNK-UHFFFAOYSA-N', 'HMS1922J15', 'HMS2090K10', 'HMS2093G06', 'HMS2233D20', 'HMS3259P06', 'HMS3372J10', 'HMS3372J12', 'HMS3715N03', 'Pharmakon1600-01504272', 'AMY17781', 'BCP13408', 'RKL10068', 'Tox21_110984', 'BDBM50117914', 'CCG-39529', 'HB3263', 'NSC758701', 's1340', 'C19H22FN3O4.1.5H2O', 'AKOS004119932', 'AKOS016340697', 'Tox21_110984_1', 'AC-1944', 'CS-1841', 'DB01044', 'KS-1066', 'NC00702', 'NSC 758701', 'NCGC00068236-03', 'NCGC00068236-04', 'NCGC00068236-05', 'NCGC00068236-06', 'NCGC00068236-07', 'NCGC00068236-08', 'NCGC00095126-01', 'NCGC00095126-02', 'NCGC00178525-01', '3-Quinolinecarboxylic acid,1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-', 'HY-10581', 'SY070194', 'SBI-0206764.P001', 'FT-0626635', 'FT-0631189', 'FT-0668952', 'G0325', 'NS00004983', 'C07661', 'D08011', 'G-2380', 'AB00171654-13', 'AB00171654-14', 'AB00171654_16', 'AB00171654_17', 'A802657', 'EN300-19768783', 'Gatifloxacin, Antibiotic for Culture Media Use Only', 'Q2365016', 'SR-01000610458-2', 'SR-01000610458-3', 'BRD-A74980173-001-02-8', 'BRD-A74980173-001-06-9', 'Z1824566854', '1-Cyclopropyl-6-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylicacid', '1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic a', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazino)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '1-cyclopropyl-7-(3-methyl-1-piperazinyl)-6-fluoro-8-methoxy-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'Gatifloxacin (hydrochloride)', '121577-32-0', 'Gatifloxacin', 'Gatifloxacin (hydrochloride)', '121577-32-0']	375.159434	1.55414	positive	mcedrug	pluskal_fda_drugs_5005_D12_id
FOGXJPFPZOHSQS-AYVLZSQQSA-N	FOGXJPFPZOHSQS	CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	Hydrocortisone buteprate	['Hydrocortisone buteprate', 'Hydrocortisone probutate', '72590-77-3', 'Pandel', 'Hydrocortisone butyrate propionate', 'TS 408', 'Hydrocortisone 17-butyrate 21-propionate', 'Hydrocortisone probutat', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 17-butyrate 21-propionate', 'UNII-O6550D6K3A', 'Hydrocortisone probutate [USAN]', 'O6550D6K3A', 'EINECS 276-726-9', 'TS-408', 'DTXSID3048603', 'CHEBI:31675', '[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate', 'Hydrocortisone butyrate propionate [JAN]', '17-Butyryloxy-11-beta-hydroxy-21-propionyloxy-4-pregnene-3,20-dione', 'CORTISOL, 17-BUTYRATE, 21-PROPIONATE', 'Pregn-4-ene-3,20-dione, 11-hydroxy-17-(1-oxobutoxy)-21-(1-oxopropoxy)-, (11-beta)-', 'Pregn-4-ene-3,30-dione, 11-beta,17,21-trihydroxy-, 17-butyrate, 21-propionate', 'Hydrocortisone probutate (USAN)', '11beta-Hydroxy-17-(1-oxobutoxy)-21-(1-oxopropoxy)pregn-4-ene-3,20-dione', '11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 17-butyrate, 21-propionate', 'HYDROCORTISONE BUTEPRATE (MART.)', 'HYDROCORTISONE BUTEPRATE [MART.]', 'Hydrocortisone butyrate propionate (JAN)', 'Hydrocortisone probutate;HBP', 'NCGC00183276-01', 'Pandel (TN)', 'SCHEMBL4778', 'CHEMBL1200953', 'DTXCID6028529', 'Tox21_112938', 'LMST02030128', 'AKOS040740812', 'DB14543', 'HYDROCORTISONE BUTEPRATE [VANDF]', 'HYDROCORTISONE PROBUTAT [WHO-DD]', 'HYDROCORTISONE PROBUTATE [VANDF]', 'MS-29085', 'CAS-72590-77-3', 'HY-106673', 'CS-0026321', 'HYDROCORTISONE PROBUTATE [ORANGE BOOK]', 'D01886', 'G12753', 'EN300-19767690', '11.BETA.-HYDROXY-17-(1-OXOBUTOXY)-21-(1-OXOPROPOXY)PREGN-4-ENE-3,20-DIONE', 'Pregn-4-ene-3,20-dione, 11-hydroxy-17-(1-oxobutoxy)-21-(1-oxopropyl)-, (11beta)-', '(1R,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[2-(propanoyloxy)acetyl]-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate', 'Hydrocortisone buteprate', 'Hydrocortisone buteprate', '72590-77-3']	488.277404	4.093500000000003	both	mcedrug	pluskal_fda_drugs_5005_D12_id
BLFLLBZGZJTVJG-UHFFFAOYSA-N	BLFLLBZGZJTVJG	CCOC(=O)c1ccc(N)cc1	CCOC(=O)c1ccc(N)cc1	benzocaine	['benzocaine', 'Ethyl 4-aminobenzoate', '94-09-7', 'Ethyl aminobenzoate', 'Ethyl p-aminobenzoate', 'Parathesin', 'Norcaine', 'Americaine', 'Anaesthesin', 'Anesthesin', 'Parathesine', '4-Aminobenzoic acid ethyl ester', 'Amben ethyl ester', 'p-Carbethoxyaniline', 'Anaesthin', 'Anesthesine', 'Dermoplast', 'Ethoform', 'Hurricaine', 'Identhesin', 'Topcaine', 'Norcain', 'Baby Anbesol', 'Anaesthan-syngala', 'Ora-jel', 'Anestezin', 'Anesthone', 'Benzocainum', 'Keloform', 'Orthesin', 'Solu H', '4-Carbethoxyaniline', 'p-Ethoxycarboxylic aniline', '9011-18-1', 'p-(Ethoxycarbonyl)aniline', 'Ethyl p-aminophenylcarboxylate', 'Benzocaina', 'Benzoic acid, 4-amino-, ethyl ester', 'Dextran sulfate sodium', 'Ethyl PABA', '4-(Ethoxycarbonyl)aniline', 'Anaesthesinum', 'Ethoforme', 'Norcainum', 'Ethylis aminobenzoas', 'Aethoform', 'Otocain', 'Outgro', 'p-Aminobenzoic acid ethyl ester', 'Benzoic acid, p-amino-, ethyl ester', 'Aethylium paraminobenzoicum', 'Subcutin', 'ETHYL4-AMINOBENZOATE', '4-Aminobenzoic acid, ethyl ester', 'Caswell No. 430A', 'Benzocainum [INN-Latin]', 'Benzocaina [INN-Spanish]', 'Ethylester kyseliny p-aminobenzoove', 'Flavamed', 'HSDB 7225', 'p-Aminobenzoic acid, ethyl ester', '4-amino-benzoic acid ethyl ester', 'CHEBI:116735', 'UNII-U3RSY48JW5', 'NSC-4688', 'EINECS 202-303-5', 'ETHYL-P-AMINOBENZOATE', 'U3RSY48JW5', 'NSC 41531', 'NSC-41531', 'EPA Pesticide Chemical Code 097001', 'BRN 0638434', 'AR01', 'DTXSID8021804', 'AI3-02081', 'AR-01', 'MFCD00007892', 'Dextran, hydrogen sulfate, sodium salt', 'Benzocaine [USP:INN:BAN]', 'DTXCID301804', '4-aminobenzoic acid-ethyl ester', 'Bensokain', '4-14-00-01129 (Beilstein Handbook Reference)', 'NSC41531', 'CAS-94-09-7', 'NCGC00016352-01', 'Anestezin [Russian]', 'Chloraseptic', 'Benzocainum (INN-Latin)', 'Benzocaina (INN-Spanish)', 'WLN: ZR DVO2', 'BENZOCAINE (MART.)', 'BENZOCAINE [MART.]', 'BENZOCAINE (USP-RS)', 'BENZOCAINE [USP-RS]', 'Benzocaine (USP:INN:BAN)', 'Ethyl aminobenzoate (VAN)', 'BENZOCAINE (EP MONOGRAPH)', 'BENZOCAINE [EP MONOGRAPH]', 'BENZOCAINE (USP MONOGRAPH)', 'BENZOCAINE [USP MONOGRAPH]', 'Finafta', 'Parathesin (TN)', 'SMR000059025', 'Ethylester kyseliny p-aminobenzoove [Czech]', 'Benzocaine (USP/INN)', 'SR-05000001573', 'p-Aminobenzoic ethyl ester', 'Desensitizer', 'Anesgerm', 'Anestenka', 'Athoforme', 'Benzoak', 'Benzocain', 'Benzodent', 'Chiggerex', 'Goodwinol', 'Preboost', 'Stallion', 'TopexRaspberry', 'TopexStrawberry', 'Topicale', 'Vagisil', 'Defend', 'Ioline', 'Iolite', 'Rexall', 'TopexCherry', 'CaineTips', 'Opahl', 'TopexMint', 'UltraCare', 'NeuroMed', 'Baby Anestenka', 'Benzocaine Gel', 'benzocaine wipes', 'Chigger Relief', 'Climax Control', 'Lollicaine Mint', 'StingX', 'Benzo-JelCherry', 'Brace Relief', 'Dental Relief', 'FinaftaMultiOral', 'Intimate Wipe', 'Pleasure Balm', 'Prolong Plus', 'Roman Swipes', 'TopexBubble Gum', 'Topicale Xtra', 'Benzo-jel', 'GingiCaine Gel', 'NeuroMedFA', 'Allegenal-M', 'Alpha-Caine', 'Benzo-JelMint', 'Chigg Away', 'Delay Creme', 'Instant Erection', 'Nene Dente', 'Precaine B', 'Zilactin-B', 'TopexPina Colada', 'Benzo Jel', 'Boil Ease', 'Diet Ayds', 'Orabase-B', 'Prime-Gel', 'Sting and Bite', 'Anal Blu', 'FranklyNumb 1', 'Lollicaine Cherry', 'SalivaCAINE', 'Assist II', 'Benz O Sthetic', 'GingiCaine Fusion', 'Men Delay Wipe', 'NBE Anbesol', 'Blistex Kank-Eze', 'Hims Delay Wipes', 'Benzocaine 6%', 'Cream Desensitizer', 'Topical Anesthetic', 'Benzo-JelRaspberry', 'Kank-AMouth Pain', 'Anadent Kanka Gel', 'anal GLIDE', 'Kank-A', 'Mouth Sore Relief', 'Xpect Sting Wipes', 'Benzocaine 10%', 'Benzocaine 20%', 'BENZOCAINECherry', 'BENZOCAINEMint', 'Blistex Baby Kanka', 'Magic STAMINA', 'Oral Pain Reliever', 'OLP Baby Teething', 'EJECTDELAYGel', 'MyDerm Bite Relief', 'Prestwick_991', '4-carboethoxyaniline', 'aethylis aminobenzoas', 'Benzocaine 3.5%', 'Benzocaine 7.5%', 'Comfortox Benzocaine', 'Cvs Oral Anesthetic', 'ethyl 4aminobenzoate', 'ShungaSensation Balm', 'Anesgerm LA MUELA', 'Benzo-JelBubble Gum', 'ethyl 4-aminobenzate', 'ethyl 4-aminobezoate', 'McKesson Orasol Gel', 'Outgro (Salt/Mix)', 'Mark 3', 'Precaine B Bubblegum', 'PROLONG', 'REALTREE', 'BENZOCAINERaspberry', 'Anbesol (Salt/Mix)', 'Benzo-JelPina Colada', 'KY Duration for Him', 'KY Duration for Men', 'Vagisil (Salt/Mix)', 'Benzocaine 10.0%', 'Benzocaine 5.00%', 'Benzocaine-5.00%', 'endless LoveFOR MEN', 'ethyl-4-aminobenzoate', 'Family wellnessRegular', 'Iodent Oral Analgesic', 'Leader Oral Analgesic', 'Lollicaine Bubble Gum', 'Mouth Sore Medication', 'Ms Topical Anesthetic', 'OrajelMaximum Strength', 'p-ethoxycarbonylaniline', 'RexallMaximum Strength', 'Sheffield Pain Relief', 'Topical AnestheticMint', 'Walgreens Pain Relief', 'BENZOCAINEStrawberry', 'Endless Love For Men', 'Oral Pain Relief Gel', '4-ethoxycarbonylaniline', 'Anestesico Topical Gel', 'Bite and Sting Relief', 'Desensitizing Lubricant', 'Dextransulfatesodiumsalt', 'ethyl p-amino-benzoate', 'ethyl-p-amino-benzoate', 'EZ ACCESS', 'Gps Topical Anesthetic', 'Lollicaine Pina Colada', 'Nrg Topical Anesthetic', 'Promescent Delay Wipes', 'STAY HARD', 'ANAL-ESE', 'AnbesolMaximum Strength', 'Benzo-JelSTRAWBERRY', 'Ethyl aminobenzoic acid', 'Red Cross Canker Sore', 'STA-HARD', 'Sting Relief Prep Pad', 'TopcareMaximum Strength', 'BENZOCAINEBubble Gum', 'Bite reliefScherer Labs', 'Chiggerex 2X Medicated', 'Cough-X (Salt/Mix)', 'GingiCaine gel, Cherry', 'MAKESENSEPain Relief', 'Spectrum_000074', 'Climax ControlBenzocaine', 'Ethyl 4-amino-benzoate', 'Topical AnestheticBanana', 'Topical AnestheticCherry', 'Pleasure BalmKama Sutra', 'BENZOCAINE [MI]', 'BENZOCAINEPina Colada', 'Equate Oral Pain Relief', 'Optimum Rock Hard Cream', 'Primo Topical Anesthetic', 'Trojan Extended Pleasure', 'WalgreensMaximum Strength', 'Warrior Chiggerex Relief', 'Chigger ReliefEvora Labs', 'ethyl 4-(amino)benzoate', 'Ombre Men overtime wipes', 'Oral GelMaximum Strength', 'UltraCare Anesthetic Gel', 'BENZOCAINE [INN]', 'Atopalm Oral Pain Relief', 'Ethyl p-aminobenzoic acid', 'Gelato Topical Anesthetic', 'Gingicaine Gel Strawberry', 'Ismile Topical Anesthetic', 'Jianze Sting Relief Pads', 'Prestwick0_000712', 'Prestwick1_000712', 'Prestwick2_000712', 'Prestwick3_000712', 'Spectrum2_000117', 'Spectrum3_000314', 'Spectrum4_000249', 'Spectrum5_000860', 'BENZOCAINE [HSDB]', 'ethyl 4-aminobenzoic acid', 'TokisanSore Throat Relief', 'TopCare Oral Pain Relief', 'Bite and Sting ReliefGNP', '20/20Topical Anesthetic', 'GingiCaine Liquid, Cherry', 'Good Neighbor Pain Relief', 'Gumnumb Topical Anesthetic', 'Precaine B Chocolate Mint', 'Terrasil Boil Pain Relief', 'Topical AnestheticRaspberry', 'Ultimate Erection Enhancer', 'BENZOCAINE [VANDF]', 'Massage Men Gel Max Size', 'Massage Men Gel Max Time', 'TANAC Oral Pain Reliever', 'Burkhart Topical Anesthetic', 'Dentek Instant Pain Relief', 'Epitope ID:114084', 'ETHYL PABA [INCI]', 'Gingicaine Gel Variety Pak', 'Goodsense Oral Pain Relief', 'Orajel Instant Pain Relief', 'Purelife Topical Anesthetic', 'Massage Men Gel Max Delay', 'Massage Men Gel Max Power', 'Topical AnestheticStrawberry', 'Bactimicina for Sore Throat', 'DZEUS Climax control wipes', 'Eclipse Topical AnalgesicFA', 'HurriCaineTopical Anesthetic', 'GingiCaine Gel, Mint Julep', 'Oral B Instant Pain Relief', 'Oralabs Cold Sore Treatment', 'Red Cross Oral Pain Relief', 'Topical AnestheticBubble Gum', 'BENZOCAINE [WHO-DD]', 'BENZOCAINE [WHO-IP]', 'BLT 1', 'SAMPL3, G4', 'Bencocaine Topical Anesthetic', 'Benzocaine Topical Anesthetic', 'Budpak Oral Maximum Strength', 'CVS PharmacyMaximum Strength', 'Ethyl aminobenzoate (JP17)', 'GingiCaine Gel Banana flavor', 'GingiCaine Gel, Pina Colada', 'JO Prolonger with Benzocaine', 'Mouth Sore Relief Applicator', 'Oprea1_750694', 'Oprea1_827402', 'Precaine B Chocolate Vanilla', 'Quala Topical Anesthetic Gel', 'SCHEMBL25100', 'Alpha-CaineTopical Anesthetic', 'BSPBio_000923', 'BSPBio_001908', 'KBioGR_000658', 'KBioSS_000474', 'Rite AidProfessional Strength', 'Topical AnestheticPina Colada', 'VistaCaine Topical Anesthetic', '4-(Ethoxycarbonyl)phenylamine', 'AE-562/40377256', 'Certus Sting Relief Prep Pad', 'Gelato Anestesico Topical Gel', 'Health-tec Topical Anesthetic', 'MAKESENSEJunior Pain Relief', 'MLS001331704', 'MLS002153970', 'Sorbet Anestesico Topical Gel', 'DivK1c_000932', 'Ethyl 4-aminobenzoate, 98%', 'Family DollarOral Pain Relief', 'Gingicaine Gel, Cherry flavor', 'LubeLife Climax Control Delay', 'Male DesensitizerPleasure Balm', 'SPECTRUM1500139', '(p-(Ethoxycarbonyl)phenylamine', 'Advance Topical Anesthetic Gel', 'Chloraseptic Warming Green Tea', 'Cvs Fast Acting Baby Teething', 'Dental City Topical Anesthetic', 'Ethyl p-aminobenzenecarboxylate', 'Ipana 20% Benzocaine Topical', 'SPBio_000134', 'SPBio_002844', 'Comfortcaine Topical Anesthetic', 'MINT RX ENDURANCE WIPES', 'ShungaMale Genital Desensitizer', 'BPBio1_001017', 'Candee Caine Topical Anesthetic', 'CHEMBL278172', 'GingiCaine Gel, Chocolate Mint', 'INTIMALE Benzocaine Delay Gel', 'LIGHTS Sting Relief Prep Pad', 'Benzocaine, 1mg/ml in Methanol', 'KOLORZ TOPICAL ANESTHETIC', 'MAGIC STAMINA Climax Control', 'Chloraseptic Warming Honey Lemon', 'Gingicaine Gel Strawberry Flavor', 'HurriCaineTopical Anesthetic Gel', 'Midway Select Topical Anesthetic', 'Scotts Select Topical Anesthetic', 'Zip Topical Anesthetic Gel Mint', 'Boy ButterDesensitizing Lubricant', 'Dextran sulfate sodium (DST-H)', 'GingiCaine Liquid, Cherry flavor', 'HMS502O14', 'KBio1_000932', 'KBio2_000474', 'KBio2_003042', 'KBio2_005610', 'KBio3_001408', 'MandelayMale Genital Desensitizer', 'My Fair BabyInstant Pain Relief', 'p-amino benzoic acid ethyl ester', 'Sally Hansen Ouch-ReliefWax Kit', '4-amino benzoic acid ethyl ester', 'Baby Teething Oral Pain Reliever', 'C05AD03', 'Cvs Maximum Strength Boil Relief', 'D04AB04', 'ETHYL AMINOBENZOATE [JAN]', 'Leader Oral Pain ReliefAnesthetic', 'N01BA05', 'NSC4688', 'Orajel Instant Pain ReliefRegular', 'R02AD01', 'Assist IIAnorectal (Hemorrhoidal)', 'Astra-dent Topical Anesthetic Gel', 'Dextran sulfate sodium (KMDS-H)', 'Monistat Care Instant Itch Relief', 'NINDS_000932', 'BDBM197282', 'Dextran sulfate sodium (DS-M-1)', 'HMS1570O05', 'HMS1920G09', 'HMS2091M11', 'HMS2097O05', 'HMS2233H21', 'HMS3371D08', 'HMS3652H13', 'HMS3714O05', 'HMS3885B11', 'Pharmakon1600-01500139', 'WalgreensSevere Oral Pain Reliever', 'BENZOCAINUM [WHO-IP LATIN]', 'HurriCaineTopical Anesthetic Liquid', 'Patterson Dental Topical Anesthetic', 'Walgreens Pain Relieving for Boils', 'Adventure Medical Kits Dental Medic', 'Anesgerm LA MUELAFast Pain Relief', 'Bite and Sting ReliefSignature Care', 'component of Tympagesic (Salt/Mix)', 'CS-B0934', 'Dermawound Wound Care Venous Stasis', 'GingiCaine Gel, Mint Julep Flabvor', 'GingiCaine Gel, Pina Colada Flavor', 'HY-Y0258', 'STR01509', 'Tiger Supply Inc Topical Anesthetic', 'UltraCareOral Anesthetic Bubble Gum', 'UltraCareOral Anesthetic Walterberry', 'Goyescas 7 SyrupsSore Throat Relief', 'Orajel for ToothacheMaximum Strength', 'POWERECT Benzocaine Male Delay Gel', 'Rite Aid Tooth and Gum Pain Relief', 'Top Quality Mfg. Topical Anesthetic', 'Tox21_110391', 'Tox21_301149', 'CCG-38918', 'GingiCaine Gel, Cotton Candy Flavor', 'NSC755909', 'OneTouch RevolutionTopical Anesthetic', 's4210', 'Sensicaine TM ExtraTopical Anesthetic', 'Signature Care Bite and Sting Relief', 'UltraCareOral Anesthetic Orange Cream', 'Zip Topical Anesthetic Gel Strawberry', 'AKOS000119763', 'Benzocaine 1.0 mg/ml in Acetonitrile', 'GingiCaine Gel, Chocolate Mint Flavor', 'Mouth Sore ReliefProfessional Strength', 'Sally Hansen Ouch-ReliefWax Strip Kit', 'Tox21_110391_1', 'AC-8127', 'Bite and Sting ReliefWell at Walgreens', 'DB01086', 'Goyescas Broncovac 5Sore Throat Relief', 'NSC-755909', 'Sally Hansen Ouch-relief Numbing Wipes', 'Budpak Baby Teething Oral Pain Reliever', 'IDI1_000932', 'Sally Hansen Ouch-relief Wax Strip Kit', 'SmartPractice topical anesthetic gelMint', 'Benzocaine, purum, >=99.0% (HPLC)', 'Benzocaine, tested according to Ph.Eur.', 'Bite and Sting Medicated Relief PadsCVS', 'Boy ButterExtreme Desensitizing Lubricant', 'NCGC00016352-02', 'NCGC00016352-03', 'NCGC00016352-04', 'NCGC00016352-07', 'NCGC00094598-01', 'NCGC00094598-02', 'NCGC00255047-01', 'TopCare Oral Pain ReliefMaximum Strength', 'BODY ACTION PRODUCTS Anal Glide Extra', 'Ethyl 4-aminobenzoate, 98.0-101.0%', 'Herbasoul Male Genital Desensitizer Cream', 'My Fair Baby oral gelInstant Pain Relief', 'SmartPractice topical anesthetic gelCherry', 'DenTek Instant Pain ReliefMaximum Strength', 'KOLORZ TOPICAL ANESTHETICPINA COLADA', 'KOLORZ TOPICAL ANESTHETICTRIPLE MINT', 'SBI-0051293.P003', '7 Select Oral Pain Maximum Strength Relief', 'BODY ACTION PRODUCTS Butt Eze Benzocaine', 'BODY ACTION PRODUCTS Climax Control Gel', 'BODY ACTION PRODUCTS Prolong Lubricating', 'component of Solarcaine aerosol (Salt/Mix)', 'KOLORZ TOPICAL ANESTHETICCHERRY BURST', 'KOLORZ TOPICAL ANESTHETICCOTTON CANDY', 'Little Colds Sore Throat Relief Melt Aways', 'Rite Aid Tooth and Gum Pain ReliefCushions', 'SKINS DELAY Climax Control Benzocaine Gel', 'Winco Foods Maximum Strength Oral Analgesic', 'A0271', 'AB00051923', 'BB 0258778', 'FT-0624536', 'FT-0625762', 'FT-0662548', 'KOLORZ TOPICAL ANESTHETICBLUE RASBERRY', 'NS00001814', 'Rite Aid Liquid Anesthetic Oral Pain Relief', 'SmartPractice topical anesthetic gelRaspberry', 'SW197074-3', 'BODY ACTION PRODUCTS Endless Love for Men', 'Boy ButterExtreme H2O Desensitizing Lubricant', 'Carmex Cold Sore Treatment External Analgesic', 'EN300-16170', 'Safco Sensicaine Ultra Topical Anesthetic Gel', 'SmartPractice topical anesthetic gelBubble Gum', 'SmartPractice topical anesthetic gelStrawberry', 'C07527', 'D00552', 'SmartPractice topical anesthetic gelPina Colada', 'AB00051923_09', 'AB00051923_10', 'component of Anbesol maximum strength (Salt/Mix)', 'HIGHER CONTROL Male Climax Control Lubricating', 'Sally Hansen Ouch-Relief Stripless Hard Wax Kit', 'A860898', 'A930377', 'AMINOBENZOIC ACID IMPURITY B [EP IMPURITY]', 'BODY ACTION PRODUCTS Higher Control Male Climax', 'Q422745', 'Ethyl 4-aminobenzoate, SAJ first grade, >=99.0%', 'Q-200688', 'Quality Choice Maximum Strength Oral Pain Relieving', 'SR-05000001573-1', 'SR-05000001573-3', 'BRD-K75466013-001-05-2', 'BRD-K75466013-001-08-6', 'Ethyl 4-aminobenzoate, Vetec(TM) reagent grade, 98%', 'Z54178706', 'F2190-0448', 'Sally Hansen Microwavable Eybrow, Face and Lip Wax Kit', 'Benzocaine, European Pharmacopoeia (EP) Reference Standard', 'Orajel Severe ToothacheMaximum Strength Fast-Acting Formula', 'Benzocaine, United States Pharmacopeia (USP) Reference Standard', 'Benzocaine, Pharmaceutical Secondary Standard; Certified Reference Material', 'benzocaine', 'Benzocaine', '94-09-7']	165.078979	1.01018	positive	mcedrug	pluskal_fda_drugs_5005_D12_id
LEBVLXFERQHONN-UHFFFAOYSA-N	LEBVLXFERQHONN	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C	bupivacaine	"['bupivacaine', '1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', '2180-92-9', '38396-39-3', 'DL-Bupivacaine', 'Marcaine', 'Bupivacaina', 'Anekain', 'Bupivacainum', '(+-)-Bupivacaine', 'Sensorcaine', ""1-Butyl-2',6'-pipecoloxylidide"", 'Bucaine', 'Exparel', 'Bupivacainum [INN-Latin]', 'Bupivacaina [INN-Spanish]', ""dl-1-Butyl-2',6'-pipecoloxylidide"", 'AH 250', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-', 'Win 11318', 'Posimir', '1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide', 'Bloqueina', 'SKY0402', '(+/-)-Bupivacaine', ""2',6'-Pipecoloxylidide, 1-butyl-"", 'EINECS 218-553-3', 'EINECS 253-911-2', '1-butyl-N-(2,6-dimethylphenyl)-piperidine-2-carboxamide', 'Marcain', 'LIQ865', 'UNII-Y8335394RO', 'CHEBI:77431', 'HSDB 7790', 'LIQ-865', 'SKY 0402', 'SKY-0402', '(1)-1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', 'Y8335394RO', 'CHEBI:3215', 'DTXSID2022703', 'Xaracoll', 'ZYNRELEF COMPONENT BUPIVACAINE', 'LAC-43', 'BUPIVACAINE COMPONENT OF ZYNRELEF', 'cBupivacaine', 'Bupivacainum (INN-Latin)', 'Bupivacaina (INN-Spanish)', 'Bupivacaine HCL KIT', 'bupivacaine base', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, (+/-)-', 'Bucaine (TN)', 'DUR-843', '14252-80-3 (HCl)', '73360-54-0 (HCl.H2O)', 'Nocita', 'Bupivacaine [USAN:INN:BAN]', 'racemic bupivacaine', '(RS)-bupivacaine', '1217442-06-2', 'Bupivacaine liposome', 'Exparel (TN)', 'Liposomal bupivacaine', 'Bupivacaine Free Base', 'Spectrum_001524', 'Bupivacaine liposome injectable suspension', 'Marcaine and Sensorcaine', 'BUPIVACAINE [MI]', 'Prestwick0_000305', 'Prestwick1_000305', 'Prestwick2_000305', 'Prestwick3_000305', 'Spectrum2_001589', 'Spectrum3_000974', 'Spectrum4_001098', 'Spectrum5_001483', 'BUPIVACAINE [INN]', ""(.+/-.)-1-Butyl-2',6'-pipecoloxylidide"", '(.+/-.)-Bupivacaine', 'Bupivacaine (USAN/INN)', 'BUPIVACAINE [HSDB]', 'BUPIVACAINE [USAN]', 'LAC-43 (Salt/Mix)', 'Epitope ID:122662', 'BUPIVACAINE [VANDF]', 'Marcaine spinal (Salt/Mix)', 'CHEMBL1098', 'SCHEMBL25438', 'BSPBio_000270', 'BSPBio_002607', 'BUPIVACAINE [WHO-DD]', 'KBioGR_001516', 'KBioSS_002004', 'DivK1c_000758', 'SPBio_001558', 'SPBio_002489', 'Bupivacaine; (RS)-bupivacaine', 'BPBio1_000298', 'Bupivacaine HCl Collagen-matrix', 'DTXCID802703', 'GTPL2397', 'BUPIVACAINE [GREEN BOOK]', 'KBio1_000758', 'KBio2_002004', 'KBio2_004572', 'KBio2_007140', 'KBio3_001827', 'BUPIVACAINE [ORANGE BOOK]', 'N01BB01', 'NINDS_000758', 'AH250', 'HMS2090F12', 'HMS3428P06', 'Marcaine hydrochloride (Salt/Mix)', '3-Ethyl-2-methylbenzoxazoliumiodide', 'BCP12242', 'BCP21825', 'HY-B0405', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, (+-)-', 'AH-250', 'BDBM50350790', 'MFCD00243007', 'MFCD00941462', 'AKOS001637202', 'AKOS016842516', 'AC-2096', 'BS-5224', 'CS-W023182', 'DB00297', 'IDI1_000758', 'NCGC00178579-01', 'NCGC00178579-02', 'BB166160', 'SBI-0051846.P002', '18010-40-7 (HCl)', 'AB00053674', 'NS00000609', 'C07529', 'D07552', 'Ropivacaine hydrochloride impurity, bupivacaine-', 'AB00053674-08', 'AB00053674-09', 'AB00053674_10', 'AB00053674_11', 'A873847', 'EN300-18292932', 'L000695', 'Q422806', 'Q-100271', 'BRD-A01636364-003-05-2', 'BRD-A01636364-003-08-6', '(plusmn)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide', '1-Butyl-N-(2 pound not6-dimethylphenyl)piperidine-2-carboxamide', '2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, (.+/-.)-', 'ROPIVACAINE HYDROCHLORIDE IMPURITY, BUPIVACAINE- [USP IMPURITY]', '119427-31-5', 'Bupivacaine (hydrochloride)', '18010-40-7', 'bupivacaine', 'Bupivacaine (hydrochloride)', '18010-40-7']"	288.220164	3.4065100000000017	positive	mcedrug	pluskal_fda_drugs_5005_D12_id
WGRQANOPCQRCME-PMACEKPBSA-N	WGRQANOPCQRCME	Cc1nn(-c2ccccc2)c(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1	Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1	Teneligliptin	['Teneligliptin', '760937-92-6', 'Teneligliptin [INN]', 'MP-513', 'Teliglietin', '[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone', '28ZHI4CF9C', 'CHEMBL2147777', 'Teneligliptin (INN)', '906093-29-6', '{(2s,4s)-4-[4-(3-Methyl-1-Phenyl-1h-Pyrazol-5-Yl)piperazin-1-Yl]pyrrolidin-2-Yl}(1,3-Thiazolidin-3-Yl)methanone', 'UNII-28ZHI4CF9C', 'Teneli', '((2S,4S)-4-(4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)PIPERAZIN-1-YL)PYRROLIDIN-2-YL)(1,3-THIAZOLIDIN-3-YL)METHANONE', 'CS-0882', 'TENELIGLIPTIN [MI]', 'SCHEMBL161778', 'TENELIGLIPTIN [WHO-DD]', 'GTPL9906', 'DTXSID30997419', 'CHEBI:136042', 'WGRQANOPCQRCME-PMACEKPBSA-N', 'MP513', 'AMY40806', 'BDBM50391565', 'MFCD13195565', 'AKOS025401965', 'DB11950', 'compound 8g [PMID: 22959556]', 'NCGC00378896-02', 'NCGC00378896-03', 'NCGC00378896-04', '((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone', 'AC-27649', 'AS-83281', 'HY-14806', 'NS00072195', 'D08616', 'TENELIGLIPTIN  (CONTAIN AROUND 5% HEXANES)', 'Q15269678', '((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone hydrobromide', '{4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone', '3-{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl}thiazolidine', 'M51', 'Teneligliptin', 'Teneligliptin', '760937-92-6']	426.220181	0.9407900000000008	positive	mcedrug	pluskal_fda_drugs_5005_D12_id
HEAUOKZIVMZVQL-VWLOTQADSA-N	HEAUOKZIVMZVQL	COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F	COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F	Elagolix	['Elagolix', '834153-87-6', '(R)-Elagolix', 'NBI-56418', 'UNII-5B2546MB5Z', '5B2546MB5Z', 'NBI56418', 'ABT-620', 'DTXSID40232348', '834153-87-6 (free acid)', 'Orilissa', 'NBI 56418', 'compound 10b (PMID 19006286)', 'compound 10b [PMID 19006286]', '(R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid', '4-(((1R)-2-(5-(2-Fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid', '4-[[(1R)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid', '4-{[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-1-phenylethyl]amino}butanoic acid', 'Butanoic acid, 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)amino)-', 'Elagolix [USAN]', 'Elagolix [USAN:INN]', 'elagolixum', 'Elagolix (USAN/INN)', 'ELAGOLIX [INN]', 'ELAGOLIX [MI]', 'ELAGOLIX [WHO-DD]', 'GTPL8362', 'SCHEMBL1642523', 'CHEMBL1208155', 'DTXCID40154839', 'H01CC03', 'CHEBI:177453', 'HEAUOKZIVMZVQL-VWLOTQADSA-N', 'AMY16504', 'BCP08827', 'EX-A1765', 'AKOS040733086', 'CS-5329', 'DB11979', 'NBI-56418NBI-56418', 'AC-30676', 'HY-14789', 'MS-30861', 'NS00072618', 'D09335', 'EN300-19807339', 'Q21098999', '4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)- 4-METHYL-2,6-DIOXO-3,6-DIHYDROPYRIMIDIN-1(2H)-YL)-1-PHENYLETHYL)AMINO)BUTANOIC ACID', '4-[[(1R)-2-[5-(2-luoro-3-methoxyphenyl)-3-[[2-luoro-6-(triluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid', 'BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1- PHENYLETHYL)AMINO)-', 'F5O', 'Elagolix', '(R)-Elagolix', '834153-87-6']	631.210562	6.2735300000000045	both	mcedrug	pluskal_fda_drugs_5005_D12_id
HXGBXQDTNZMWGS-RUZDIDTESA-N	HXGBXQDTNZMWGS	NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1	NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2cc3c(cc2)OCC3)C1	Darifenacin	['Darifenacin', '133099-04-4', 'Enablex', 'UK-88525', 'UNII-APG9819VLM', 'Darifenacin extended release', 'APG9819VLM', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide', 'CHEBI:391960', '(S)-1-(2-(2,3-Dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide', 'CHEMBL1346', 'DTXSID2048290', 'DARIFENACIN (MART.)', 'DARIFENACIN [MART.]', 'darifenacine', 'darifenicin', '[3H]darifenacin', '2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide', '2-((3S)-1-(2-(2,3-DIHYDROBENZOFURAN-5-YL)ETHYL)PYRROLIDIN-3-YL)-2,2-DIPHENYLACETAMIDE.', 'NCGC00168775-01', 'UK-88525 (hydrobromide)', 'Darifenacin (USAN/INN)', 'Darifenacina', 'Darifenacinum', 'Darifenacin [USAN:INN:BAN]', '2-((3S)-1-(2-(2,3-dihydro-1-benzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-di(phenyl)acetamide', 'Darifenacin [USAN]', 'DARIFENACIN [MI]', 'DARIFENACIN [INN]', 'DARIFENACIN [VANDF]', 'SCHEMBL56574', 'DARIFENACIN [WHO-DD]', 'GTPL319', 'GTPL321', 'MLS003876823', 'DTXCID3028265', 'G04BD10', 'HXGBXQDTNZMWGS-RUZDIDTESA-N', 'AMY40857', 'HY-A0033', 'AC-302', 'BDBM50109647', 'AKOS015907962', 'CS-1168', 'DB00496', '(S)-2-(1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', 'NCGC00168775-07', '3-(S)-(-)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine', 'SMR002533186', 'NS00007299', 'D03654', 'AB01566824_01', 'EN300-19768793', 'Q166476', '(s)-1-[2-(2,3-dihydro-5-benzofuranyl) ethyl]-alpha,alpha-diphenyl-3-pyrrolidine acetamide', '(S)-2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrrolidin-3-yl}-2,2-diphenyl-acetamide', '(S)-2-{1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-pyrrolidinyl}-2,2-diphenylacetamide', '2-((3S)-1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', '2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrrolidin-3-yl}-2,2-diphenyl-acetamide (Darifenacin)', '3-(S)-(-)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-y l)ethyl]pyrrolidine', '3-PYRROLIDINEACETAMIDE, 1-(2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL)-.ALPHA.,.ALPHA.-DIPHENYL-, (3S)-', '3-Pyrrolidineacetamide, 1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-, (3S)-', 'Darifenacin hydrobromide', 'darifenacin HBr', '133099-07-7', 'Emselex', 'Darilong', 'Darifenacin (hydrobromide)', 'UK 88525-04 hydrobromide', 'UNII-CR02EYQ8GV', 'CR02EYQ8GV', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide hydrobromide', 'UK-88525-04 (HYDROBROMIDE)', 'Darifenacin hydrobromide [USAN]', 'DTXSID9046780', 'CHEBI:31455', 'Uk-88525-04 (hbr)', '(S)-2-(1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide hydrobromide', 'DTXCID7026780', '133099-07-7 (HBr)', '(S)-2-{1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)-3-pyrrolidnyl}-2,2-diphenylacetamide hydrobromide', '3-Pyrrolidineacetamide, 1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-, monohydrobromide, (3S)-', '3-Pyrrolidineacetamide, 1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-, monohydrobromide, (S)-', '3-PYRROLIDINEACETAMIDE, 1-[2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL]-ALPHA,ALPHA-DIPHENYL-, HYDROBROMIDE (1:1), (3S)-', 'DARIFENACIN HYDROBROMIDE (MART.)', 'DARIFENACIN HYDROBROMIDE [MART.]', 'DARIFENACIN HYDROBROMIDE (USP-RS)', 'DARIFENACIN HYDROBROMIDE [USP-RS]', '(S)-2-(1-(2-(2,3-DIHYDROBENZOFURAN-5-YL)ETHYL)-3-PYRROLIDNYL)-2,2-DIPHENYLACETAMIDE HBR', 'CAS-133099-07-7', '(S)-2-(1-(2-(2,3-DIHYDROBENZOFURAN-5-YL)ETHYL)-3-PYRROLIDNYL)-2,2-DIPHENYLACETAMIDE HYDROBROMIDE', '(S)-2-{1-[2-(2,3-Dihydrobenzofuran-5-yl)ethyl]-3-pyrrolidnyl}-2,2-diphenylacetamide hydrobromide', '2-((3S)-1-(2-(2,3-dihydro-1-benzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide hydrobromide', '2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide hydrobromide', 'Darifenacin 15 mg', 'Enablex (TN)', 'Darifenacin 7.5 mg', 'Darifenacinhydrobromide', 'Diphenyl-acetamide hydrobromide', 'Darifenacin hydrobromide- Bio-X', 'CHEMBL1200935', 'UQAVIASOPREUIT-VQIWEWKSSA-N', 'HY-A0012', 'Tox21_112636', 'Darifenacin hydrobromide (JAN/USAN)', 'DARIFENACIN HYDROBROMIDE [MI]', 'MFCD08141803', 's3144', 'DARIFENACIN HYDROBROMIDE [JAN]', 'AKOS015969311', 'Tox21_112636_1', 'AC-1894', 'CCG-220969', 'CS-0380', 'DARIFENACIN HYDROBROMIDE [WHO-DD]', 'NCGC00263922-02', 'AS-35087', 'BD164350', 'DARIFENACIN HYDROBROMIDE [EMA EPAR]', 'Darifenacin hydrobromide, >=98% (HPLC)', 'SW219426-1', 'DARIFENACIN HYDROBROMIDE [ORANGE BOOK]', 'UK-88525-04', 'D01699', 'EN300-123031', 'Q-101006', 'Q27114313', 'Z1546616192', 'Darifenacin hydrobromide, United States Pharmacopeia (USP) Reference Standard', '(S)-2-(1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenyl  acetamide  monohydribrimide', '2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrobromide', '3-PYRROLIDINEACETAMIDE, 1-(2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL)-.ALPHA.,.ALPHA.-DIPHENYL-, MONOHBR, (3S)-', '3-PYRROLIDINEACETAMIDE, 1-(2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL)-.ALPHA.,.ALPHA.-DIPHENYL-, MONOHYDROBROMIDE, (3S)-', '3-PYRROLIDINEACETAMIDE, 1-(2-(2,3-DIHYDRO-5-BENZOFURANYL)ETHYL)-alpha,alpha-DIPHENYL-, MONOHBR, (3S)-', 'Darifenacin', 'Darifenacin (hydrobromide)', '133099-07-7']	426.230728	3.276250000000002	positive	mcedrug	pluskal_fda_drugs_5005_D13_id
XTKDAFGWCDAMPY-UHFFFAOYSA-N	XTKDAFGWCDAMPY	O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	Azaperone	"['Azaperone', '1649-18-9', 'Azaperon', 'Stresnil', 'Suicalm', 'Fluoperidol', 'Eucalmyl', 'Azeperone', 'Sedaperone vet', 'R-1929', 'Azaperona', 'Azaperonum', 'NSC 170976', '1-Butanone, 1-(4-fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-', 'R 1929', '1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one', '1-(3-(4-Fluorobenzoyl)propyl)-4-(2-pyridyl)piperazine', ""4'-Fluoro-4-(4-(2-pyridyl)-1-piperazinyl)butyrophenone"", 'CCRIS 1586', 'Azaperonum [INN-Latin]', 'Azaperona [INN-Spanish]', 'Azaperone for veterinary use', 'EINECS 216-715-8', 'UNII-19BV78AK7W', 'NSC-170976', 'BRN 0565491', '19BV78AK7W', 'DTXSID2045361', 'CHEBI:88301', '1-(4-fluorophenyl)-4-(4-(pyridin-2-yl)piperazin-1-yl)butan-1-one', '1-(4-Fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone', '1-Butanone, 1-(4-fluorophenyl)-4-(4-(2-pyridinyl)-1-piperazinyl)-', 'MLS003106751', 'CHEMBL340211', 'DTXCID0025361', 'Azaperone [USAN:USP:INN:BAN]', '5-23-03-00041 (Beilstein Handbook Reference)', 'NSC170976', 'NCGC00016590-01', 'Azaperone 100 microg/mL in Acetonitrile', ""Butyrophenone, 4'-fluoro-4-[4-(2-pyridyl)-1-piperazinyl]-"", 'CAS-1649-18-9', 'Azaperonum (INN-Latin)', '1-(4-Fluorophenyl)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone', 'Azaperona (INN-Spanish)', '1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one', ""BUTYROPHENONE, 4'-FLUORO-4-(4-(2-PYRIDYL)-1-PIPERAZINYL)-"", 'AZAPERONE (MART.)', 'AZAPERONE [MART.]', 'AZAPERONE (USP-RS)', 'AZAPERONE [USP-RS]', 'C19H22FN3O', 'AZAPERONE (USP IMPURITY)', 'AZAPERONE [USP IMPURITY]', ""4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone"", 'AZAPERONE (USP MONOGRAPH)', 'AZAPERONE [USP MONOGRAPH]', 'Azaperone (USAN:USP:INN:BAN)', ""1-(4-Fluorophenyl-d4)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone,  4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone-d4"", 'SMR001233462', 'SR-05000001712', 'Stresnil Injection', 'Stresnil (TN)', 'Azaperone VETRANAL', 'Azaperone (USP/INN)', 'AZAPERONE [INN]', 'AZAPERONE [MI]', 'AZAPERONE [USAN]', 'Prestwick0_001117', 'Prestwick1_001117', 'Prestwick2_001117', 'Prestwick3_001117', 'Spectrum2_001250', 'Spectrum3_001966', 'BSPBio_001254', 'BSPBio_003566', 'MLS002154163', 'SCHEMBL121134', 'SPECTRUM1505332', 'SPBio_001160', 'SPBio_003117', 'AZAPERONE [GREEN BOOK]', 'BPBio1_001379', 'KBio3_002914', 'Lamotrigine 5-N-?-D-Glucuronide', 'XTKDAFGWCDAMPY-UHFFFAOYSA-N', 'HMS1571O16', 'HMS1922D20', 'HMS2090K03', 'HMS2093D03', 'HMS2098O16', 'HMS2230C17', 'HMS3369I10', 'HMS3652D15', 'HMS3715O16', 'HMS3885F11', 'Pharmakon1600-01505332', '1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-yl]butan-1-one', 'BCP12176', 'HY-B1470', 'Tox21_110512', 'BDBM50036733', 'CCG-39158', 'MFCD00866692', 'NSC758969', 'PDSP1_000828', 'PDSP2_000815', 's4219', 'Azaperone (1.0 mg/mL in Methanol)', 'AKOS005622715', 'Tox21_110512_1', 'AM84563', 'CS-5158', 'DB11376', 'KS-5204', 'NSC-758969', 'NCGC00016590-02', 'NCGC00016590-03', 'NCGC00016590-04', 'NCGC00016590-06', 'NCGC00016590-08', 'NCGC00095171-01', 'NCGC00095171-02', 'NCGC00095171-03', 'SY067157', 'Azaperone 1000 microg/mL in Acetonitrile', 'SBI-0206748.P001', 'WLN: T6N DNTJ D3VR DF& A- BT6NJ', 'AB00514057', 'FT-0602908', 'NS00000088', 'SW196387-3', 'Azaperone, VETRANAL(TM), analytical standard', 'C73189', 'D02620', 'AB00514057-06', 'AB00514057_07', 'A810604', 'L000791', 'J-010171', 'Q4832244', 'SR-05000001712-1', 'SR-05000001712-3', 'BRD-K45861246-001-05-0', 'BRD-K45861246-001-08-4', 'Azaperone, British Pharmacopoeia (BP) Reference Standard', ""{4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone}"", ""4'-Fluoro-4-[4-(2-pyridinyl)-1-piperazinyl]butyrophenone"", 'Azaperone, European Pharmacopoeia (EP) Reference Standard', '1-(4-Fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-', 'Azaperone, United States Pharmacopeia (USP) Reference Standard', ""Butyrophenone, {4'-fluoro-4-[4-(2-pyridyl)-1-piperazinyl]-}"", '1-butanone,1-(4-fluorophenyl)-4-(4-(2-pyridinyl)-1-piperazinyl)-', '1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-yl]butan-1-one;Azaperone', '1-Butanone, {1-(4-fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-}', '1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-yl)-butan-1-one(Azaperone)', 'Azaperone', 'Azaperone', '1649-18-9']"	327.174691	2.5704800000000008	positive	mcedrug	pluskal_fda_drugs_5005_D13_id
JBDGDEWWOUBZPM-UHFFFAOYSA-N	JBDGDEWWOUBZPM	Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br	Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br	ambroxol	['ambroxol', '18683-91-5', '107814-37-9', 'rac-cis-Ambroxol', '36557-04-7', 'Ambroxol Base', '4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol', 'Ambroxolum', 'Bisolvon metabolite VIII', 'Bromhexine-metabolite VIII', 'NA-872', 'Tabcin', 'trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol', 'Ambroxol, cis-', 'cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol', 'Ambroxol [INN]', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, trans-', 'trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol', 'trans-4-((2-Amino-3,5-dibromobenzyl)amine)cyclohexanol', 'QH6ZT6J071', 'Cyclohexanol, 4-((2-amino-3,5-dibromobenzyl)amino)- (E)-', 'N-(2-Amino-3,4-dibromocyclohexyl)-trans-4-aminocyclohexanol', '4-Hydroxydemethylbromhexine, cis-', 'N-(trans-4-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)-amine', 'N-(trans-p-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)amine', '1217679-83-8', 'Ambroxol (INN)', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, trans-', '200168S0CL', 'trans-4-[(2-amino-3,5-dibromobenzyl)amino]cyclohexanol', 'N-(2-Amino-3,4-dibromociclohexil)-trans-4-aminociclohexanol', 'N-(trans-4-Hidroxiciclohexil)-(2-amino-3,5-dibromobencil)amina', 'Ambroxol [INN:BAN]', 'cis-4-(((2-Amino-3,5-dibromophenyl)methyl)amino)cyclohexanol', 'Ambroxolum [INN-Latin]', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, cis-', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, trans- (9CI)', 'Bromhexine Metabolite VIII', 'NCGC00016781-04', 'EINECS 242-500-3', 'CAS-23828-92-4', 'Amboxol', 'cis-Ambroxol', 'SR-05000001463', 'UNII-200168S0CL', 'Tabcin (TN)', 'Spectrum_001346', 'AMBROXOL [MI]', 'Prestwick0_000366', 'Prestwick1_000366', 'Prestwick2_000366', 'Prestwick3_000366', 'Spectrum2_001518', 'Spectrum3_000955', 'Spectrum4_001068', 'Spectrum5_001021', 'trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol [Spanish]', 'N-(2-Amino-3,4-dibromociclohexil)-trans-4-aminociclohexanol [Spanish]', 'AMBROXOL [WHO-DD]', 'EC 242-500-3', 'N-(trans-4-Hidroxiciclohexil)-(2-amino-3,5-dibromobencil)amina [Spanish]', 'UNII-QH6ZT6J071', 'Oprea1_766685', 'SCHEMBL18702', 'BSPBio_000491', 'KBioGR_001396', 'KBioSS_001826', 'MLS001306470', 'DivK1c_000027', 'SCHEMBL423712', 'SPBio_001595', 'SPBio_002412', 'BPBio1_000541', 'CHEMBL153479', 'SCHEMBL7855003', '4-[(2-amino-3,5-dibromo-phenyl)methylamino]cyclohexanol', 'CHEMBL1477775', 'DTXSID8022583', 'SCHEMBL21765132', 'BCBcMAP01_000092', 'CHEBI:92994', 'GTPL10692', 'KBio1_000027', 'KBio2_001826', 'KBio2_004394', 'KBio2_006962', 'KBio3_002050', 'DTXSID60860228', 'CHEBI:135590', 'JBDGDEWWOUBZPM-XYPYZODXSA-N', 'NINDS_000027', '4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol', 'HMS2089D06', 'HMS2231B19', 'HMS3373J22', 'HMS3886M18', 'BCP04489', 'HY-B1039', 'BDBM50395322', 'MFCD00242702', 'MFCD28143339', 's5710', 'AKOS005530704', 'AKOS015889660', 'AKOS027338704', 'AC-8362', 'Ambroxol hydrochloride impurity D [EP]', 'BCP9000283', 'CCG-207907', 'CS-4558', 'DB06742', 'SB17463', 'SB82866', 'IDI1_000027', 'SMP1_000014', 'NCGC00016781-01', 'NCGC00016781-02', 'NCGC00016781-08', 'NCGC00159399-02', 'NCGC00371077-02', 'AS-56023', 'SMR000718792', 'VS-02240', '4-HYDROXYDEMETHYLBROMHEXINE, TRANS-', 'BCP0726000066', 'SBI-0051766.P002', 'AB00514663', 'CS-0323348', 'FT-0622261', 'FT-0630430', 'FT-0661549', 'NS00005443', 'NS00073281', 'D07442', 'AB00053639_13', 'AB01275465-01', 'A813089', 'EN300-18524079', 'Q221637', 'SR-05000001463-1', 'AMBROXOL HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'BRD-K11223672-003-03-7', 'BRD-K11223672-003-04-5', 'BRD-K56558538-003-02-8', '4-[(2-amino-3,5-dibromophenyl)methylamino-]cyclohexanol', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexanol', '(1s,4s)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexanol', '4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol, trans-', '(1r,4r)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol', 'trans-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexanol', '(1r,4r)-4-{[(2-Amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol', 'Ambroxol EP Impurity D (cis-Ambroxol HCl/ Acebrophylline Impurity D)', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromo-phenyl)methyl]amino]-, trans', 'ambroxol', 'Ambroxol', '18683-91-5']	375.978587	2.7515800000000006	positive	mcedrug	pluskal_fda_drugs_5005_D13_id
KVOZMWUBYWDGEX-UHFFFAOYSA-N	KVOZMWUBYWDGEX	N=c1cc(N2CCCCC2)nc(N)n1OS(=O)(=O)O	N=c1cc(N2CCCCC2)nc(N)n1OS(=O)(=O)O	2,6-Diamino-4-(piperidin-1-yl)pyrimidine 1-oxide sulfate	['2,6-Diamino-4-(piperidin-1-yl)pyrimidine 1-oxide sulfate', 'Minoxidil sulfate', '83701-22-8', '2,6-Diamino-4-(piperidin-1-yl)pyrimidine 1-oxide sulfate', 'Minoxidil sulfate', '83701-22-8']	289.084475	-0.6948599999999987	missing	mcedrug	pluskal_fda_drugs_5005_D13_id
SBNKFTQSBPKMBZ-UHFFFAOYSA-N	SBNKFTQSBPKMBZ	CCOc1ccccc1C(N)=O	CCOc1ccccc1C(N)=O	2-ETHOXYBENZAMIDE	['2-ETHOXYBENZAMIDE', 'ethenzamide', '938-73-8', 'o-Ethoxybenzamide', 'Benzamide, 2-ethoxy-', 'Etenzamide', 'Ethbenzamide', 'Anovigam', 'Ethenzamid', 'Ethosalicyl', 'Lucamide', 'Pirosolvina', 'Etamide', 'Etosalicil', 'Etosalicyl', 'Katagrippe', 'Protopyrin', 'Trancalgyl', 'Etocil', 'Eusal', 'Benzamide, o-ethoxy-', 'NSC 28787', 'H.P. 209', 'MFCD00007977', 'NSC-28787', 'L929ZCK4BF', 'DTXSID4020581', 'J3.352I', 'NCGC00091616-01', 'Ethenzamide 100 microg/mL in Acetonitrile', 'DTXCID40581', 'Etenzamide [DCIT]', 'Etenzamida', 'Ethenzamidum', 'Etenzamida [INN-Spanish]', 'Ethenzamidum [INN-Latin]', '2-Eethoxybenzamide', 'CAS-938-73-8', 'CCRIS 9124', 'EINECS 213-346-4', 'UNII-L929ZCK4BF', 'BRN 2208582', 'Ethanzamide', 'Ethenzamide [INN:BAN:JAN]', 'Orthoethoxybenzamide', 'Ethenzamide (TN)', '2-Ethoxybenzoylamide', 'ETHENZAMIDE [MI]', 'ETHENZAMIDE [INN]', 'ETHENZAMIDE [JAN]', '2-Ethoxybenzamide, 97%', 'WLN: ZVR BO2', 'Ethenzamide (JP17/INN)', 'ETHENZAMIDE [MART.]', 'SCHEMBL25624', 'ETHENZAMIDE [WHO-DD]', '4-10-00-00175 (Beilstein Handbook Reference)', 'MLS002302987', 'CHEMBL1483877', 'CHEBI:31564', 'HMS3039J16', 'Ethenzamide 1.0 mg/ml in Methanol', 'HY-B1428', 'NSC28787', 'Tox21_111156', 'Tox21_200025', 's4524', 'AKOS003280312', 'Tox21_111156_1', 'CCG-213844', 'CS-4916', 'DB13544', 'KS-5320', 'NCGC00091616-02', 'NCGC00091616-03', 'NCGC00257579-01', 'AC-11991', 'SMR001307304', 'SY015492', 'E0222', 'NS00002670', 'D01466', 'D70657', 'AB01010349_03', 'EN300-6492973', 'A844727', 'Q553324', 'SR-01000877236', 'Q-201075', 'SR-01000877236-2', 'Z54953371', 'InChI=1/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11', '2-ETHOXYBENZAMIDE', '2-Ethoxybenzamide', '938-73-8']	165.078979	0.66708	positive	mcedrug	pluskal_fda_drugs_5005_D13_id
ZBGXUVOIWDMMJE-QHNZEKIYSA-N	ZBGXUVOIWDMMJE	CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ncc(-c2cc(F)ccc2)cc1	CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1	Vorapaxar	"['Vorapaxar', '618385-01-6', 'Sch 530348', 'SCH-530348', 'SCH530348', 'Vorapaxar free base', 'UNII-ZCE93644N2', 'CHEBI:82702', 'ZCE93644N2', 'MK-5348', 'CHEMBL493982', 'DTXSID201009336', '618385-01-6 (free base)', '[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-carbamic acid ethyl ester', 'ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl)carbamate', 'VORAPAXAR (MART.)', 'VORAPAXAR [MART.]', 'ethyl n-[(3r,3as,4s,4ar,7r,8ar,9ar)-4-[(e)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3h-benzo[f]isobenzofuran-7-yl]carbamate', 'Carbamic acid, ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(5-(3-fluorophenyl)-2- pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, ethyl ester', 'CARBAMIC ACID,((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)-2-PYRIDINYL)ETHENYL)DODECAHYDRO-1-METHYL-3-OXONAPHTHO(2,3-C)FURAN-6-YL)-,ETHYL ESTER', 'ETHYL ((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)PYRIDINE-2-YL)ETHEN-1-YL)-1-METHYL-3-OXODODECAHYDRONAPHTHO(2,3-C)FURAN-6-YL)CARBAMATE', 'Ethyl [(1r,3ar,4ar,6r,8ar,9s,9as)-9-{(E)-2-[5-(3-Fluorophenyl)pyridin-2-Yl]ethenyl}-1-Methyl-3-Oxododecahydronaphtho[2,3-C]furan-6-Yl]carbamate', 'Ethyl N-((1R,3aR,4aR,6R,8aR,9S)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)-1-methyl-3-oxo-decahydro-1H-naphtho(2,3-c)furan-6-yl)carbamate', 'Vorapaxar [USAN]', 'Vorapaxar [USAN:INN]', 'vorapaxarum', 'Vorapaxar [INN]', 'an-6-yl]carbamate', 'Carbamic acid, [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2- pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester', 'Carbamic acid, N-((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)-2-pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, ethyl ester', 'Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester', 'ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)-1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate', 'Ethyl N-((3R,3aS,4S,4aR,7R,8aR,9aR)-4-((E)-2-(5-(3-fluorophenyl)-2-pyridyl)vinyl)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo(f)isobenzofuran-7-yl)carbamate', 'ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate', 'VORAPAXAR [MI]', 'Vorapaxar (USAN/INN)', 'VORAPAXAR [VANDF]', 'VORAPAXAR [WHO-DD]', 'MLS006010324', 'SCHEMBL471187', 'GTPL4047', 'SCHEMBL3399110', 'Vorapaxar (SCH 530348)', 'B01AC26', 'DTXCID801436165', 'EX-A1343', 'BDBM50261110', 'MFCD16038876', 's8067', 'AKOS027326789', 'CCG-269633', 'CS-5527', 'DB09030', 'MK 5348', 'AS-56098', 'HY-10119', 'SMR004701388', 'NS00069583', 'D09765', 'A868624', 'EN300-21682214', 'A1-03410', 'Q7941753', 'Z2568728886', ""((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-Fluorophenyl)-2-pyridinyl)vinyl)-1-methyl-3-oxododecahydronaphto(2,3-c)furan-6-yl)carbamate d'ethyle"", '[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur', 'Ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)- 1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate', 'ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxododecahydronaphtho[2,3-C]furan-6-ylcarbamate', 'Ethyl [(3aR,4aR,8aR,9aS)-9(S)-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1(R)-methyl-3-oxonaphtho[2,3-c]furan-6(R)-yl]carbamate', 'ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-yl]carbamate', 'ethyl N-[(3R,3aS,4S,4aR,7R,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[6,7-c]furan-7-yl]carbamate', 'VORAPAXAR SULFATE', '705260-08-8', 'Zontivity', 'Vorapaxar (sulfate)', 'vorapaxar monosulfate', 'Vorapaxar sulfate [USAN]', 'UNII-IN66038E6C', 'CHEBI:83314', 'IN66038E6C', 'ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate;sulfuric acid', 'CARBAMIC ACID, ((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)-2-PYRIDINYL)ETHENYL)DODECAHYDRO-1-METHYL-3-OXONAPHTHO(2,3-C)FURAN-6-YL)-, ETHYL ESTER, SULFATE', 'Carbamic acid, ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(5-(3-fluorophenyl)-2-pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, ethyl ester, sulfate (1:1)', 'CARBAMIC ACID, N-((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)-2-PYRIDINYL)ETHENYL)DODECAHYDRO-1-METHYL-3-OXONAPHTHO(2,3-C)FURAN-6-YL)-, ETHYL ESTER, SULFATE (1:1)', 'SCH 530348 (sulfate)', 'Zontivity (TN)', '2-((E)-2-((3R,3aS,4S,4aR,7R,8aR,9aR)-7-((ethoxycarbonyl)amino)-3-methyl-1-oxododecahydronaphtho(2,3-c)furan-4-yl)ethenyl)-5-(3-fluorophenyl)pyridinium hydrogen sulfate', '2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}ethenyl]-5-(3-fluorophenyl)pyridinium hydrogen sulfate', 'Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester, sulfate (1:1)', 'ETHYL ((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)PYRIDIN-2-YL)ETHENYL)-1-METHYL-3-OXODODECAHYDRONAPHTHO(2,3-C)FURAN-6-YL)CARBAMATE SULFATE', 'ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)-1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate sulfate', 'Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate sulfate', 'ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate sulfate', 'SCH 530348 sulfate', 'VORAPAXAR SULFATE [MI]', 'Vorapaxar sulfate (JAN/USAN)', 'VORAPAXAR SULFATE [JAN]', 'CHEMBL2107386', 'DTXSID60990731', 'VORAPAXAR SULFATE [VANDF]', 'VORAPAXAR SULFATE [WHO-DD]', 'AMY32612', 'EX-A1149', 'HY-10119A', 'MFCD16038877', 'AKOS030524402', 'VORAPAXAR SULFATE [ORANGE BOOK]', 'AS-35235', 'ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl)carbamate sulfate', 'CS-0002462', 'D09766', 'SCH 530348 sulfate; Vorapaxar sulfate; MK5348', 'Q27156749', 'Ethyl  ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(5-(3-fluorophenyl)pyridine-2-yl)ethen-1-yl)-1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate  monosulfate', 'Vorapaxar', 'Vorapaxar (sulfate)', '705260-08-8']"	492.242436	5.194770000000005	both	mcedrug	pluskal_fda_drugs_5005_D13_id
YJYPHIXNFHFHND-UHFFFAOYSA-N	YJYPHIXNFHFHND	COc1cc2c(CCNC(C)=O)cccc2cc1	COc1cc2c(CCNC(C)=O)cccc2cc1	Agomelatine	['Agomelatine', '138112-76-2', 'Thymanax', 'Valdoxan', 'N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide', 'S20098', 'S-20098', 'Agomelatine [INN]', 'AGO-178', 'S 20098', 'Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]-', 'N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide', 'N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide', 'MFCD00916659', 'N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide', 'CHEMBL10878', 'DTXSID3057642', '137R1N49AD', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide', 'Agomelatine (INN)', 'NCGC00253646-01', 'Melitor', 'N-[2-(7-methoxy-1-naphthyl)ethyl]acetamide', 'AGO 178', 'Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide', 'Valdoxan (TN)', 'AGO178', 'N-[2-(7-Methoxynaphth-1-Yl)Ethyl]Acetamide', 'SR-01000944938', 'Agomelatine [INN:BAN]', 'AGO178C', 'UNII-137R1N49AD', 'AWY', 'Agomelatine- Bio-X', 'AGOMELATINE [MI]', 'AGOMELATINE [MART.]', 'AGOMELATINE [WHO-DD]', 'GTPL198', 'MLS006011913', 'SCHEMBL114476', 'AGOMELATINE [EMA EPAR]', 'DTXCID4031431', 'Agomelatine, >=98% (HPLC)', 'CHEBI:134990', 'BCPP000421', 'HMS3604N09', 'HMS3648G18', 'HMS3654B07', 'HMS3884A07', 'BCP02084', 'Tox21_113772', 'BDBM50035179', 'PDSP1_001305', 'PDSP1_001784', 'PDSP2_001289', 'PDSP2_001767', 's1243', 'AKOS005145681', 'AC-3395', 'BCP9000250', 'CCG-221950', 'CS-0740', 'DB06594', 'KS-1247', 'SB19508', 'NCGC00253646-10', 'BA167079', 'HY-17038', 'SMR002530056', 'SY053050', 'AM20090763', 'CAS-138112-76-2', 'FT-0657383', 'NS00007664', 'SW219177-1', 'A19445', 'D02578', 'AB01274769-01', 'AB01274769_02', 'EN300-7405421', 'L000528', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide', 'Q395229', 'Q-102507', 'SR-01000944938-1', 'SR-01000944938-3', 'F0001-2383', '(4-Chlorophenyl)-[(9H-fluoren-9-ylmethoxycarbonylamino)]-aceticacid', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide(Agomelatine)', 'Agomelatine hydrochloride', 'Agomelatine (hydrochloride)', '1176316-99-6', 'Agomelatine HCl', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;hydrochloride', 'S-20098 hydrochloride', 'SCHEMBL1289524', 'BXB31699', 'HY-17038A', 'AKOS030526287', 'CS-1779', 'MS-23970', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide hydrochloride', 'Agomelatine', 'Agomelatine (hydrochloride)', '1176316-99-6']	243.125929	1.58146	positive	mcedrug	pluskal_fda_drugs_5005_D13_id
HEAUOKZIVMZVQL-VWLOTQADSA-N	HEAUOKZIVMZVQL	COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F	COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F	Elagolix	['Elagolix', '834153-87-6', '(R)-Elagolix', 'NBI-56418', 'UNII-5B2546MB5Z', '5B2546MB5Z', 'NBI56418', 'ABT-620', 'DTXSID40232348', '834153-87-6 (free acid)', 'Orilissa', 'NBI 56418', 'compound 10b (PMID 19006286)', 'compound 10b [PMID 19006286]', '(R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid', '4-(((1R)-2-(5-(2-Fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid', '4-[[(1R)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid', '4-{[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-1-phenylethyl]amino}butanoic acid', 'Butanoic acid, 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)amino)-', 'Elagolix [USAN]', 'Elagolix [USAN:INN]', 'elagolixum', 'Elagolix (USAN/INN)', 'ELAGOLIX [INN]', 'ELAGOLIX [MI]', 'ELAGOLIX [WHO-DD]', 'GTPL8362', 'SCHEMBL1642523', 'CHEMBL1208155', 'DTXCID40154839', 'H01CC03', 'CHEBI:177453', 'HEAUOKZIVMZVQL-VWLOTQADSA-N', 'AMY16504', 'BCP08827', 'EX-A1765', 'AKOS040733086', 'CS-5329', 'DB11979', 'NBI-56418NBI-56418', 'AC-30676', 'HY-14789', 'MS-30861', 'NS00072618', 'D09335', 'EN300-19807339', 'Q21098999', '4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)- 4-METHYL-2,6-DIOXO-3,6-DIHYDROPYRIMIDIN-1(2H)-YL)-1-PHENYLETHYL)AMINO)BUTANOIC ACID', '4-[[(1R)-2-[5-(2-luoro-3-methoxyphenyl)-3-[[2-luoro-6-(triluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid', 'BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1- PHENYLETHYL)AMINO)-', 'F5O', 'Elagolix sodium', '832720-36-2', 'Elagolix sodium salt', 'Orlissa', 'Elagolix sodium [USAN]', 'NBI-56418 NA', 'UNII-5948VUI423', 'NBI-56418-NA', '5948VUI423', '832720-36-2 (sodium)', 'sodium (R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)-1-phenylethyl)amino)butanoate', 'ORIAHNN COMPONENT ELAGOLIX SODIUM', 'ELAGOLIX SODIUM COMPONENT OF ORIAHNN', 'Elagolix sodium (USAN)', 'CHEMBL502182', 'Butanoic acid, 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)amino)-, monosodium salt', 'Sodium 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoate', 'sodium;4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate', 'Orilissa (TN)', 'C32H29F5N3NaO5', 'C32H29F5N3O5.Na', 'SCHEMBL1641994', 'ELAGOLIX SODIUM [WHO-DD]', 'ELAGOLIX SODIUM SALT [MI]', 'DTXSID601003247', 'EX-A2388', 'MFCD12546649', 'ELAGOLIX SODIUM [ORANGE BOOK]', 'AKOS030524154', 'NBI56418; ABT-620', 'CCG-270333', 'AC-29671', 'AS-56299', 'BE163657', 'HY-14369', 'CS-0003317', 'D09336', 'Q27261650', '4-((r)-2-[5-(2-fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2h-pyrimidin-1-yl]-1-phenyl-ethylamino)-butyric acid sodium salt', 'BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1- PHENYLETHYL)AMINO)-, MONOSODIUM SALT', 'SODIUM 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6- (TRIFLUOROMETHYL)PHENYL)METHYL)-4-METHYL-2,6-DIOXO-3,6-DIHYDROPYRIMIDIN-1(2H)-YL)-1- PHENYLETHYL)AMINO)BUTANOATE', 'Elagolix', 'Elagolix sodium', '832720-36-2']	631.210562	6.2735300000000045	both	mcedrug	pluskal_fda_drugs_5005_D13_id
YJYPHIXNFHFHND-UHFFFAOYSA-N	YJYPHIXNFHFHND	COc1cc2c(CCNC(C)=O)cccc2cc1	COc1cc2c(CCNC(C)=O)cccc2cc1	Agomelatine	['Agomelatine', '138112-76-2', 'Thymanax', 'Valdoxan', 'N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide', 'N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide', 'S20098', 'S-20098', 'Agomelatine [INN]', 'AGO-178', 'S 20098', 'Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]-', 'N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide', 'N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide', 'MFCD00916659', 'N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide', 'CHEMBL10878', 'DTXSID3057642', '137R1N49AD', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide', 'Agomelatine (INN)', 'NCGC00253646-01', 'Melitor', 'N-[2-(7-methoxy-1-naphthyl)ethyl]acetamide', 'AGO 178', 'Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide', 'Valdoxan (TN)', 'AGO178', 'N-[2-(7-Methoxynaphth-1-Yl)Ethyl]Acetamide', 'SR-01000944938', 'Agomelatine [INN:BAN]', 'AGO178C', 'UNII-137R1N49AD', 'AWY', 'Agomelatine- Bio-X', 'AGOMELATINE [MI]', 'AGOMELATINE [MART.]', 'AGOMELATINE [WHO-DD]', 'GTPL198', 'MLS006011913', 'SCHEMBL114476', 'AGOMELATINE [EMA EPAR]', 'DTXCID4031431', 'Agomelatine, >=98% (HPLC)', 'CHEBI:134990', 'BCPP000421', 'HMS3604N09', 'HMS3648G18', 'HMS3654B07', 'HMS3884A07', 'BCP02084', 'Tox21_113772', 'BDBM50035179', 'PDSP1_001305', 'PDSP1_001784', 'PDSP2_001289', 'PDSP2_001767', 's1243', 'AKOS005145681', 'AC-3395', 'BCP9000250', 'CCG-221950', 'CS-0740', 'DB06594', 'KS-1247', 'SB19508', 'NCGC00253646-10', 'BA167079', 'HY-17038', 'SMR002530056', 'SY053050', 'AM20090763', 'CAS-138112-76-2', 'FT-0657383', 'NS00007664', 'SW219177-1', 'A19445', 'D02578', 'AB01274769-01', 'AB01274769_02', 'EN300-7405421', 'L000528', 'N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide', 'Q395229', 'Q-102507', 'SR-01000944938-1', 'SR-01000944938-3', 'F0001-2383', '(4-Chlorophenyl)-[(9H-fluoren-9-ylmethoxycarbonylamino)]-aceticacid', 'N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide(Agomelatine)', 'Agomelatine', 'Agomelatine', '138112-76-2']	243.125929	1.58146	positive	mcedrug	pluskal_fda_drugs_5005_D14_id
ZBGXUVOIWDMMJE-QHNZEKIYSA-N	ZBGXUVOIWDMMJE	CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ncc(-c2cc(F)ccc2)cc1	CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ncc(-c2cc(F)ccc2)cc1	Vorapaxar	"['Vorapaxar', '618385-01-6', 'Sch 530348', 'SCH-530348', 'SCH530348', 'Vorapaxar free base', 'UNII-ZCE93644N2', 'CHEBI:82702', 'ZCE93644N2', 'MK-5348', 'CHEMBL493982', 'DTXSID201009336', '618385-01-6 (free base)', '[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-carbamic acid ethyl ester', 'ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl)carbamate', 'VORAPAXAR (MART.)', 'VORAPAXAR [MART.]', 'ethyl n-[(3r,3as,4s,4ar,7r,8ar,9ar)-4-[(e)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3h-benzo[f]isobenzofuran-7-yl]carbamate', 'Carbamic acid, ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(5-(3-fluorophenyl)-2- pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, ethyl ester', 'CARBAMIC ACID,((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)-2-PYRIDINYL)ETHENYL)DODECAHYDRO-1-METHYL-3-OXONAPHTHO(2,3-C)FURAN-6-YL)-,ETHYL ESTER', 'ETHYL ((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)PYRIDINE-2-YL)ETHEN-1-YL)-1-METHYL-3-OXODODECAHYDRONAPHTHO(2,3-C)FURAN-6-YL)CARBAMATE', 'Ethyl [(1r,3ar,4ar,6r,8ar,9s,9as)-9-{(E)-2-[5-(3-Fluorophenyl)pyridin-2-Yl]ethenyl}-1-Methyl-3-Oxododecahydronaphtho[2,3-C]furan-6-Yl]carbamate', 'Ethyl N-((1R,3aR,4aR,6R,8aR,9S)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)-1-methyl-3-oxo-decahydro-1H-naphtho(2,3-c)furan-6-yl)carbamate', 'Vorapaxar [USAN]', 'Vorapaxar [USAN:INN]', 'vorapaxarum', 'Vorapaxar [INN]', 'an-6-yl]carbamate', 'Carbamic acid, [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2- pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester', 'Carbamic acid, N-((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)-2-pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, ethyl ester', 'Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester', 'ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)-1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate', 'Ethyl N-((3R,3aS,4S,4aR,7R,8aR,9aR)-4-((E)-2-(5-(3-fluorophenyl)-2-pyridyl)vinyl)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo(f)isobenzofuran-7-yl)carbamate', 'ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate', 'VORAPAXAR [MI]', 'Vorapaxar (USAN/INN)', 'VORAPAXAR [VANDF]', 'VORAPAXAR [WHO-DD]', 'MLS006010324', 'SCHEMBL471187', 'GTPL4047', 'SCHEMBL3399110', 'Vorapaxar (SCH 530348)', 'B01AC26', 'DTXCID801436165', 'EX-A1343', 'BDBM50261110', 'MFCD16038876', 's8067', 'AKOS027326789', 'CCG-269633', 'CS-5527', 'DB09030', 'MK 5348', 'AS-56098', 'HY-10119', 'SMR004701388', 'NS00069583', 'D09765', 'A868624', 'EN300-21682214', 'A1-03410', 'Q7941753', 'Z2568728886', ""((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-Fluorophenyl)-2-pyridinyl)vinyl)-1-methyl-3-oxododecahydronaphto(2,3-c)furan-6-yl)carbamate d'ethyle"", '[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur', 'Ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)- 1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate', 'ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxododecahydronaphtho[2,3-C]furan-6-ylcarbamate', 'Ethyl [(3aR,4aR,8aR,9aS)-9(S)-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1(R)-methyl-3-oxonaphtho[2,3-c]furan-6(R)-yl]carbamate', 'ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-yl]carbamate', 'ethyl N-[(3R,3aS,4S,4aR,7R,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[6,7-c]furan-7-yl]carbamate', 'Vorapaxar', 'Vorapaxar', '618385-01-6']"	492.242436	5.194770000000005	both	mcedrug	pluskal_fda_drugs_5005_D14_id
UYIFTLBWAOGQBI-BZDYCCQFSA-N	UYIFTLBWAOGQBI	CC12CCC3c4c(cc(OC(=O)c5ccccc5)cc4)CCC3C1CCC2O	C[C@]12CC[C@@H]3c4c(cc(OC(=O)c5ccccc5)cc4)CC[C@H]3[C@@H]1CC[C@@H]2O	estradiol benzoate	"['estradiol benzoate', '50-50-0', 'Benovocylin', 'Oestradiol benzoate', 'Benzhormovarine', 'Benzoestrofol', 'Estradiol 3-benzoate', 'Estradiol monobenzoate', 'Benzo-Gynoestryl', 'Ovasterol-B', 'Primogyn B', 'Progynon B', 'Progynon benzoate', 'Benzofoline', 'Benztrone', 'Follidrin', 'Primogyn I', 'Eston-B', 'Oestradiol 3-benzoate', 'Oestradiol monobenzoate', 'Diffollisterol', 'Difolliculine', 'Femestrone', 'Follicormon', 'Gynecormone', 'Gynformone', 'Hidroestron', 'Hormogynon', 'Unistradiol', 'Graafina', 'Solestro', 'Ostrin', 'Dimenformon benzoate', 'Agofollin Depot', 'De graafina', 'Ovocyclin M', 'Ovocyclin-MB', 'Diogyn B', '17-beta-Estradiol 3-benzoate', 'Ovahormon benzoate', 'Ovocyclin Benzoate', 'Metroval', 'Reglovar', 'Benzo-Ginestryl', 'Estradiolo Amsa', 'Benzo-Gineostril', 'Estradioli benzoas', 'Oestradioli benzoas', 'Gynecormone Gouttes', ""Benzoate d'estradiol"", 'beta-Estradiol 3-benzoate', 'Benzoato de estradiol', 'Estradiol (benzoate)', 'Estrogin', 'Mesalin', 'Benzoic acid estradiol', '17beta-Estradiol 3-benzoate', 'Oestradiolum benzoylatum', '17beta-Estradiol monobenzoate', 'Dihydrofolliculine benzoate', 'NSC-9566', ""Benzoate d'oestradiol"", 'Estradiol-17beta 3-benzoate', 'CCRIS 281', 'ESTRADIOL, 3-BENZOATE', 'Benzestrofol', 'Benzogynestryl', 'Dimenformone', 'Folone', 'UNII-1S4CJB5ZGN', '1S4CJB5ZGN', 'NSC 9566', 'EINECS 200-043-7', 'Oestroform [BDH]', 'BRN 3107526', 'Dihydroestrin benzoate', 'Hydroxyestrin benzoate', 'Estradioli benzoas [INN-Latin]', 'DTXSID9022998', 'CHEBI:77006', 'AI3-52465', ""Benzoate d'estradiol [INN-French]"", 'Benzoestrofol difolliculin', 'Dihydrofolliculin benzoate', 'Benzoato de estradiol [INN-Spanish]', '.beta.-Estradiol benzoate', '[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate', 'EBZ', '.beta.-Estradiol 3-benzoate', '17.beta.-Estradiol benzoate', 'Estradiol-17.beta. benzoate', 'Estra-1,3,5(10)-triene-3,17beta-diol, 3-benzoate', 'MLS000028477', 'DTXCID902998', '17.beta.-Estradiol 3-benzoate', 'Estradiol-17.beta. 3-benzoate', '17.beta.-Estradiol monobenzoate', 'NSC9566', '4-09-00-00406 (Beilstein Handbook Reference)', 'Estradiol benzoate [USP:INN:BAN:JAN]', 'NCGC00021274-03', '(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl benzoate', '(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate', 'SMR000058343', 'Primogyn B oleosum', '(8R,9S,13S,14S,17S)-17-Hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoate', 'Oestraform (BDH)', 'estra-1,3,5(10)-triene-3,17beta-diol 3-benzoate', 'Oestradiolum benzoicum', 'Estradioli benzoas (INN-Latin)', ""Benzoate d'estradiol (INN-French)"", 'ESTRADIOL BENZOATE (MART.)', 'ESTRADIOL BENZOATE [MART.]', 'ESTRADIOL BENZOATE (USP-RS)', 'ESTRADIOL BENZOATE [USP-RS]', 'Benzoato de estradiol (INN-Spanish)', 'Estradiol benzoate (VAN)', 'Estradiol benzoate [INN]', '17-beta-Estradiol benzoate', 'Estradiol benzoate (USP:INN:BAN:JAN)', 'Estradiolo benzoato', 'Estradiolo benzoato [DCIT]', 'ESTRADIOL BENZOATE (EP MONOGRAPH)', 'ESTRADIOL BENZOATE (USP IMPURITY)', 'ESTRADIOL BENZOATE [EP MONOGRAPH]', 'ESTRADIOL BENZOATE [USP IMPURITY]', 'ESTRADIOL BENZOATE (USP MONOGRAPH)', 'ESTRADIOL BENZOATE [USP MONOGRAPH]', 'Estradiol-17-beta-3-benzoate', ""Benzoate d'oestradiol [French]"", '17-beta-Oestradiol 3-benzoate', '|A-Estradiol 3-benzoate', 'Benzogynoestryl', 'Difolliculin', 'Oestraform', 'Pelanin benzoate', 'Progynon-B', 'Primogyn boleosum', 'estradiol-benzoate', 'Diffolisterol,(S)', 'Estra-1,3,5(10)-triene-3,17-beta-diol, 3-benzoate', 'beta-Estradiol benzoate', 'Estra-1,3,5(10)-triene-3,17-diol (17-beta)-3-benzoate', 'ST075190', 'ss-Estradiol 3-benzoate', '.beta.-Oestradiol benzoate', '3-Benzoyloxy-17ss-estrol', 'I(2)-Estradiol 3-benzoate', 'MLS002207215', '.beta.-Oestradiol 3-benzoate', 'BIDD:ER0126', 'SCHEMBL174896', 'CHEMBL282575', 'cid_222757', 'Estradiol Benzoate Coarse Grade', 'ESTRADIOL BENZOATE [JAN]', 'BDBM56905', 'Estradiol benzoate (JP17/USP)', '17-.beta.-Oestradiol 3-benzoate', 'HMS2232P14', 'ESTRADIOL 3-BENZOATE [MI]', 'AMY22166', 'BCP09252', 'Estra-1,3,5(10)-triene-3,17-diol, (17beta)-, 3-benzoate', 'ESTRADIOL BENZOATE [WHO-DD]', 'HY-B1192', 'Tox21_110868', 'beta-Estradiol 3-benzoate, >=97%', 's4110', 'AKOS015955542', 'CCG-268370', 'CS-4780', 'DB13953', 'ESTRADIOL BENZOATE [GREEN BOOK]', 'CAS-50-50-0', 'Estradiol benzoate for system suitability', 'NCGC00021274-04', 'NCGC00021274-05', 'AS-13030', 'WLN: L E5 B666TTT&J E1 FQ OOVR', 'E0329', 'NS00001115', 'D01953', 'D97619', 'A828140', 'EN300-19631609', 'SR-01000003080', '1,5(10)-Estratriene-3,17.beta.-diol 3-benzoate', 'Q-201505', 'SR-01000003080-3', '1,3,5(10)-Estratriene-3,17.beta.-diol 3-benzoate', '3,17ss-Dihydroxy-1,3,5(10)-estratriene 3-benzoate', 'Estra-1,5(10)-triene-3,17.beta.-diol, 3-benzoate', 'Q11450699', '(17beta)Estra-1,3,5(10)triene-3,17-diol-3-benzoate', '1,3,5(10)-Oestratriene-3,17-.beta.-diol 3-benzoate', '3-Benzoyloxy-17.beta.-hydroxyestra-1,3,5(10)-triene', 'Estra-1,3,5(10)-triene-3,17.beta.-diol, 3-benzoate', '(17?)-17-Hydroxyestra-1(10),2,4-trien-3-yl benzoate', 'Estra-1,3,5(10)-triene-3,17-diol (17b)-, 3-benzoate', '(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate', 'beta-Estradiol 3-benzoate, VETRANAL(TM), analytical standard', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 3-benzoate', '17-Hydroxyestra-1(10),2,4-trien-3-yl benzoate, (17.beta.)-', 'Estradiol benzoate, European Pharmacopoeia (EP) Reference Standard', 'Estradiol benzoate, United States Pharmacopeia (USP) Reference Standard', 'Estradiol benzoate for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1S,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl benzoate', '(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoate;17beta-Estradiol benzoate; 1,3,5(10)-Estratriene-3,17b-diol 3-benzoate; 3,17b-Dihydroxy-1,3,5(10)-estratriene 3-benzoate', '[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate', '[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate', 'benzoic acid [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester', 'estradiol benzoate', 'Estradiol benzoate', '50-50-0']"	376.203845	4.496260000000005	missing	mcedrug	pluskal_fda_drugs_5005_D14_id
DHMTURDWPRKSOA-RUZDIDTESA-N	DHMTURDWPRKSOA	NC(=O)N1CCC(CC(=O)N2CCC(C3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1	NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1	Lonafarnib	['Lonafarnib', '193275-84-2', 'Sarasar', 'Sch66336', 'Sch 66336', 'Sch-66336', 'Zokinvy', 'lonafarnibum', 'UNII-IOW153004F', 'IOW153004F', 'CHEMBL298734', '(+)-4-(2-(4-(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-yl)-piperidin-1-yl))-2-oxoethyl)-piperidine-1-carboxamide', 'CHEBI:47097', 'Lonafarnib [USAN]', 'DTXSID90172927', 'NSC719467', '(R)-4-(2-(4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl)-2-oxoethyl)piperidine-1-carboxamide', '1-Piperidinecarboxamide, 4-(2-(4-((11R-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-yl)-1-piperidinyl)-2-oxoethyl)-', '1-PIPERIDINECARBOXAMIDE, 4-[2-[4-[(11R)-3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL]-1-PIPERIDINYL]-2-OXOETHYL]-', '4-[2-[4-(6,15-Dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide', '4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide', '1-Piperidinecarboxamide, 4-(2-(4-((11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-yl)-1-piperidinyl)-2-oxoethyl)-', '4-(2-{4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide', 'SMR004701448', 'Lonafarnib (USAN/INN)', 'Lonafarnib [USAN:INN]', 'Lonafarnib (SCH66336)', '4-(2-(4-(8-Chloro-3,10-dibromo-6,11-dihydro-5H-benzo-(5,6)-cyclohepta(1,2-b)-pyridin-11(R)-yl)-1-piperidinyl)-2-oxo-ethyl)-1-piperidinecarboxamide', '4-(2-(4-((11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-yl)piperidin-1-yl)-2-oxoethyl)piperidine-1-carboxamide', 'SCH-066336', '4-[2-[4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-piperidinyl]-2-oxoethyl]-1-piperidinecarboxamide', '1o5m', 'LONAFARNIB [MI]', 'LONAFARNIB [INN]', 'LONAFARNIB [WHO-DD]', 'SCHEMBL19032', 'MLS006010423', 'MLS006011106', 'GTPL8024', 'DTXCID5095418', 'LONAFARNIB [ORANGE BOOK]', 'Lonafarnib, >=98% (HPLC)', 'BDBM14459', 'BCP07027', 'EX-A1630', 's2797', 'AKOS005145760', 'CCG-270312', 'CS-0792', 'DB06448', 'NSC-719467', 'NCGC00346707-01', 'AC-32661', 'AS-56182', 'HY-15136', 'NS00069646', 'SW220034-1', 'C73675', 'D04768', 'EN300-18167093', 'J-514232', 'Q3258910', '(+)-4-[2-[4-(8-Chloro-3,10-dibromo-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11(R)-yl)-1-piperidin-yl]-2-oxo-ethyl]-1-piperidinecarboxamide', '(+)-4[2-[4-(8-Chloro-3,11-dihydro-5H-benzo[5,6] cyclohepta[1,2-b]-pyridin-11(R)-yl-1-piperidinyl]-2-oxo-ethyl]-1-piperidinecarboxamide', '4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide', '4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide', '4-[2-[4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridin-11-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide', '4-[2-[4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5h-Benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-Piperidinyl]-2-oxoethyl]-1-Piperidi necarboxamide', 'Lonafarnib', 'Lonafarnib', '193275-84-2']	636.050228	5.691060000000006	both	mcedrug	pluskal_fda_drugs_5005_D14_id
IVQOFBKHQCTVQV-UHFFFAOYSA-N	IVQOFBKHQCTVQV	CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	BENACTYZINE	['BENACTYZINE', '302-40-9', 'Benactyzin', '2-Diethylaminoethyl benzilate', 'Diethylaminoethyl benzilate', 'Benactizina', '2-(Diethylamino)ethyl benzilate', '2-(Diethylamino)ethyl diphenylglycolate', 'Benzilic acid, 2-(diethylamino)ethyl ester', 'Diphenylglycolic acid 2-(diethylamino)ethyl ester', 'CHEMBL70352', 'Benzactyzine', 'DTXSID0022644', '595EG71R3F', 'Benactyzine (INN)', 'NCGC00159434-02', 'NCGC00159434-04', 'BENACTYZINE [INN]', '2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate', 'DTXCID202644', 'Benactizina [DCIT]', 'alpha-Hydroxy-alpha-phenylbenzeneacetic acid 2-(diethylamino)ethyl ester', 'Benactizina [Italian]', 'Benacticina', 'Benactyzinum', 'Benactyzine [INN:BAN]', 'Benactyzinum [INN-Latin]', 'Benacticina [INN-Spanish]', 'Benzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, 2-(diethylamino)ethyl ester', 'CAS-302-40-9', 'HSDB 3292', 'EINECS 206-123-8', 'BRN 2156821', 'Fortran', 'Benzilic acid beta-diethylaminoethyl ester', 'UNII-595EG71R3F', 'Diazil; Diethylaminoethyl benzilate; beta-Diethylaminoethyl benzilate', 'BENACTYZINE [MI]', 'BENACTYZINE [HSDB]', '2-(Diethylamino)ethyl hydroxy(diphenyl)acetate', 'BENACTYZINE [VANDF]', 'Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 2-(diethylamino)ethyl ester', 'SCHEMBL49077', 'BENACTYZINE [WHO-DD]', '4-10-00-01263 (Beilstein Handbook Reference)', '2-Diethylaminoethyl benizilate', 'CHEBI:94775', 'IVQOFBKHQCTVQV-UHFFFAOYSA-N', '.beta.-Diethylaminoethyl benzilate', 'Tox21_111665', 'BDBM50144504', 'AKOS037490135', 'Diethyl(2-hydroxyethyl)amine benzilate', 'Tox21_111665_1', 'DB09023', 'NCGC00159434-03', 'Benzilic acid .beta.-diethylaminoethyl ester', 'NS00007487', 'D07498', '2-(Diethylamino)ethyl hydroxy(diphenyl)acetate #', 'EN300-22905669', 'Q4083674', 'Hydroxy-diphenyl-acetic acid 2-diethylamino-ethyl ester', 'Z242331154', '2-hydroxy-2,2-diphenylacetic acid 2-(diethylamino)ethyl ester', 'Diazil; Diethylaminoethyl benzilate; -Diethylaminoethyl benzilate', 'Hydroxy-diphenyl-acetic acid 2-diethylamino-ethyl ester(benactyzine)', '.alpha.-Hydroxy-.alpha.-phenylbenzeneacetic acid 2-(diethylamino)ethyl ester', 'Benactyzine hydrochloride', '57-37-4', 'BENACTYZINE', 'Benactyzine hydrochloride', '57-37-4']	327.183444	2.698080000000001	positive	mcedrug	pluskal_fda_drugs_5005_D14_id
QRJJEGAJXVEBNE-HKOYGPOVSA-N	QRJJEGAJXVEBNE	Clc1cc(Cl)c(CON=C(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1cc(Cl)c(CO/N=C(\Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	oxiconazole	"['oxiconazole', '64211-45-6', 'Oxiconazol', 'Oxiconazolum', 'Oxiconazol [INN-Spanish]', 'Oxiconazolum [INN-Latin]', 'CHEBI:7825', 'Oxizole', 'Oxiconazole (INN)', 'UNII-C668Q9I33J', 'C668Q9I33J', ""2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-(O-(2,4-dichlorobenzyl)oxime)"", ""2',4'-Dichlor-O-(2,4-dichlorbenzyl)-2-(1-imidazolyl)-(Z)-acetophenonoxim"", 'oxyconazole', 'DTXSID8040690', 'Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-((2,4-dichlorophenyl)methyl)oxime, (Z)-', 'OXICONAZOLE [INN]', 'Oxiconazol (INN-Spanish)', 'Oxiconazolum (INN-Latin)', 'Oxiconazole [INN:BAN]', '(Z)-1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine', '(E)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-one O-(2,4-dichlorobenzyl) oxime', ""2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-[O-(2,4-dichlorobenzyl)oxime]"", '(1Z)-N-((2,4-dichlorobenzyl)oxy)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine', '(1Z)-N-[(2,4-dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine', 'OXICONAZOLE [MI]', 'OXICONAZOLE [VANDF]', 'CHEMBL1262', 'SCHEMBL34519', 'BSPBio_003582', 'OXICONAZOLE [WHO-DD]', 'BIDD:GT0685', 'Oxiconazole Related Compound A', 'SCHEMBL4540297', 'DTXCID6020690', 'CHEBI:94548', 'HY-B1324A', 'D01AC11', 'G01AF17', 'HMS2090F15', 'AMY32552', 'BDBM50051844', 'AKOS015906762', 'DB00239', 'NCGC00177980-01', 'NCGC00177980-07', '76472-50-9', 'AC-12722', 'SBI-0206749.P001', 'CS-0013718', 'C08074', 'D08313', 'AB01275511-01', 'AB01275511_02', 'EN300-22411577', 'BRD-K56104152-008-02-5', 'BRD-K56104152-008-03-3', '(Z)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine', 'Oxiconazole nitrate', 'Oxistat', 'Myfungar', 'Oceral', '64211-46-7', 'Sgd 301-76', 'ST 813', 'Ro 13-8996', 'EINECS 264-730-3', 'ST-813', 'UNII-RQ8UL4C17S', 'RQ8UL4C17S', 'NSC-758958', 'SGD-301-76', 'CHEBI:7826', 'DTXSID2045943', 'RO-13-8996', 'Oxiconazole mono-nitrate (Z)-isomer', '(Z)-1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanone O-(2,4-dichlorobenzyl) oxime nitrate', ""2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-(O-(2,4-dichlorobenzyl)oxime), mononitrate"", 'DTXCID0025943', ""2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-(o-(2,4-dichlorobenzyl))oxime nitrate"", 'NSC 758958', 'Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-((2,4-dichlorophenyl)methyl)oxime, (Z)-, mononitrate', 'NCGC00095170-01', 'Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, o-((2,4-dichlorophenyl)methyl)oxime, nitrate, (Z)-', 'Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-,O-[(2,4-dichlorophenyl)methyl]oxime, (1Z)-, mononitrate', 'OXICONAZOLE NITRATE (MART.)', 'OXICONAZOLE NITRATE [MART.]', 'OXICONAZOLE NITRATE (USP-RS)', 'OXICONAZOLE NITRATE [USP-RS]', 'CAS-64211-46-7', 'Oxiconazole nitrate [USAN:JAN]', 'SR-05000002005', 'oxiconazole mononitrate, (Z)-isomer', 'Okinazole', ""2',4'-dichloro-2-imidazol-1-ylacetophenone (Z)-(OO-(2,4-dichlorobenzyl)oxime) mononitrate"", ""2',4'-dichloro-2-imidazol-1-ylacetophenone (Z)-[OO-(2,4-dichlorobenzyl)oxime] mononitrate"", '(1Z)-N-((2,4-dichlorobenzyl)oxy)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine nitrate', '(1Z)-N-[(2,4-dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine nitrate', '1-((2Z)-2-(((2,4-dichlorobenzyl)oxy)imino)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazol-3-ium nitrate', '1-[(2Z)-2-{[(2,4-dichlorobenzyl)oxy]imino}-2-(2,4-dichlorophenyl)ethyl]-1H-imidazol-3-ium nitrate', 'Oxistat (TN)', 'Oxiconazole nitrate- Bio-X', 'MLS001424103', 'SCHEMBL153416', 'SCHEMBL153417', 'SPECTRUM1505330', 'Sgd-30176', 'CHEMBL1200836', 'OXICONAZOLE NITRATE [MI]', 'Oxiconazole nitrate (JAN/USAN)', 'OXICONAZOLE NITRATE [JAN]', 'HMS1922D18', 'HMS2093B21', 'HMS3714A13', 'OXICONAZOLE NITRATE [USAN]', 'Pharmakon1600-01505330', 'HY-B1324', 'Tox21_111467', 'CCG-40020', 'MFCD01727545', 'NSC758958', 'OXICONAZOLE NITRATE [WHO-DD]', 'AKOS016339564', 'Tox21_111467_1', 'CS-7908', 'KS-5288', 'NCGC00095170-02', 'NCGC00177980-03', 'OXICONAZOLE NITRATE [ORANGE BOOK]', '(Z)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-O-(2,4-dichlorobenzyl) ethanone oxime nitrate', '64211-44-5', 'BO164217', 'SMR000469293', 'Ro-13-8996/001', 'C08075', 'D00885', 'SR-05000002005-1', 'SR-05000002005-2', 'SR-05000002005-3', '(Z)-1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-yl-ethanimine', '(E)-1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanone O-[(2,4-dichlorophenyl)methyl]oxime  Mononitrate', 'Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-((2,4-dichlorophenyl)methyl)oxime,(Z)-, Mononitrate', 'oxiconazole', 'Oxiconazole nitrate', '64211-46-7']"	426.981273	6.008380000000003	positive	mcedrug	pluskal_fda_drugs_5005_D14_id
HMHVCUVYZFYAJI-UHFFFAOYSA-N	HMHVCUVYZFYAJI	NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1	NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1	sultiame	['sultiame', 'SULTHIAME', '61-56-3', 'Ospolot', 'Trolone', 'Sulphenyltame', 'Sulthiamine', 'Conadil', 'Contravul', 'Riker 594', 'Sultiamum', 'Elisal', 'Bayer A-168', 'Sulthiame [USAN]', '4-(1,1-Dioxido-1,2-thiazinan-2-yl)benzenesulfonamide', 'Sultiame [INN]', 'RP-10284', 'p-(Tetrahydro-2H-1,2-thiazin-2-yl)benzenesulfonamide, S,S-dioxide', 'Benzenesulfonamide, 4-(tetrahydro-2H-1,2-thiazin-2-yl)-, S,S-dioxide', 'R-594', 'sultiam', 'RIKER-594', 'CHEMBL328560', 'DTXSID4023626', '2-(p-Sulfamoylphenyl)-tetrahydro-2H-1,2-thiazine 1,1-dioxide', 'CHEBI:32171', '2H-1,2-Thiazine, tetrahydro-2-(p-sulfamoylphenyl)-, 1,1-dioxide', 'I00Q766CZ2', 'Sulthiame (USAN)', 'Benzenesulfonamide, p-(tetrahydro-2H-1,2-thiazin-2-yl)-, dioxide', 'Sultiamo', '4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide', 'Sultiamum [INN-Latin]', 'Sultiamo [INN-Spanish]', 'EINECS 200-511-0', 'BRN 1222219', 'RP 10284', 'UNII-I00Q766CZ2', 'Sulthiame, 2', 'Sulthiame (SLT)', '2-(4-Sulfamoylphenyl)-1,2-thiazixan 1,1-dioxid', 'Ospolot (TN)', 'Sultiame (JP17)', '2q1q', 'SULTHIAME [MI]', 'SULTIAME [JAN]', 'SULTIAME [MART.]', 'SULTIAME [WHO-DD]', 'Oprea1_326703', 'SCHEMBL38898', 'DTXCID503626', 'BDBM26999', 'HMS3746A19', 'BCP30158', 'Tox21_113683', '4-(Tetrahydro-2H-1,2-thiazin-2-yl)benzenesulfonamide S,S-dioxide', 'AKOS040742661', 'CS-7868', 'DB08329', 'CAS-61-56-3', 'Sultiame 100 microg/mL in Acetonitrile', 'NCGC00249907-01', 'AS-83082', 'HY-108316', 'NS00007900', 'D01787', 'G12699', 'EN300-18563625', 'Q2364943', '4-(1,1-Dioxido-1,2-thiazinan-2-yl)benzenesulfonamide #', '4-(1,1-Dioxo-1I>>6-[1,2]thiazinan-2-yl)-benzenesulfonamide', '4-(1,1-dioxo-1lambda6,2-thiazinan-2-yl)benzene-1-sulfonamide', 'p-(Tetrahydro-2H-1,2-thiazin-2-yl)benzenesulfonamide dioxide', '4-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzene-1-sulfonamide', '4-(Tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)benzenesulfonamide', '4-(TETRAHYDRO-2H-1,2-THIAZIN-2-YL)BENZENESULFONAMIDE, S,S-DIOXIDE', 'OSP', 'sultiame', 'Sultiame', '61-56-3']	290.039499	-0.2246199999999993	negative	mcedrug	pluskal_fda_drugs_5005_D14_id
NUVBSKCKDOMJSU-UHFFFAOYSA-N	NUVBSKCKDOMJSU	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc(O)cc1	Ethylparaben	['Ethylparaben', 'ETHYL 4-HYDROXYBENZOATE', '120-47-8', 'Ethyl paraben', 'Ethyl p-hydroxybenzoate', 'Ethyl parahydroxybenzoate', 'Tegosept E', 'Mycocten', '4-Hydroxybenzoic acid ethyl ester', 'Ethyl parasept', 'Aseptoform E', 'Nipagin A', 'Easeptol', 'Ethyl p-oxybenzoate', 'Ethyl butex', 'p-Hydroxybenzoic acid ethyl ester', 'Napagin A', 'Nipazin A', 'Solbrol A', 'Sobrol A', 'Benzoic acid, 4-hydroxy-, ethyl ester', 'p-Carbethoxyphenol', 'Ethyl-p-hydroxybenzoate', 'Mekkings E', 'Aseptin A', 'Bonomold OE', '9001-05-2', 'Ethyl-4-hydroxybenzoate', 'Ethyl para-hydroxybenzoate', 'p-Oxybenzoesaeureaethylester', '4-Hydroxy-benzoic acid ethyl ester', '4-Carbethoxyphenol', 'NSC 23514', 'p-Hydroxybenzoate ethyl ester', 'Ethylparaben [NF]', 'Benzoic acid, p-hydroxy-, ethyl ester', 'E214', '4-Hydroxybenzoic acid, ethyl ester', 'Ins no.214', '4-(Ethoxycarbonyl)phenol', 'Para-hydroxybenzoic acid ethyl ester', 'Ethylester kyseliny p-hydroxybenzoove', 'NSC-23514', 'Ins-214', 'Ester etylowykwasu p-hydroksybenzoesowego', 'Ethyl parahydroxybenzoate e214', 'DTXSID9022528', 'E-214', '4-hydroxybenzoic acid-ethyl ester', 'Ethylparaben (NF)', 'MFCD00002353', '14255EXE39', 'NCGC00160654-01', 'ethyl-paraben', 'Carbethoxyphenol', 'WLN: QR DVO2', 'DTXCID002528', 'Caswell No. 447', 'p-Hydroxybenzoic acid, ethyl ester', '4-Hydroxybenzoic acid-ethyl ester 1000 microg/mL in Acetonitrile', 'CAS-120-47-8', 'HSDB 938', 'EINECS 204-399-4', 'p-Oxybenzoesaeureaethylester [German]', 'EPA Pesticide Chemical Code 061202', 'BRN 1101972', 'Ethyl chemosept', 'AI3-30960', 'Aseptine a', 'Nipagina A', 'Ethylester kyseliny p-hydroxybenzoove [Czech]', 'UNII-14255EXE39', 'Ester etylowykwasu p-hydroksybenzoesowego [Polish]', 'Ethylis hydroxybenzoas', 'Ethyl 4-hydroxy-benzoate', 'ETHYLPARABEN [II]', 'ETHYLPARABEN [MI]', 'Ethyl 4-hydroxyl-benzoate', 'Ethylparaben, INN, USAN', 'bmse010255', 'EC 204-399-4', 'ETHYLPARABEN [HSDB]', 'ETHYLPARABEN [INCI]', 'p-Hydroxybenzoic ethyl ester', 'SCHEMBL28368', '4-10-00-00367 (Beilstein Handbook Reference)', 'Ethyl 4-Hydroxybenzoate,(S)', 'BIDD:ER0023', 'CHEMBL15841', 'ETHYLPARABEN [USP-RS]', 'Ethyl parahydroxybenzoate (TN)', 'ethyl 4-hydroxybenzenecarboxylate', 'CHEBI:31575', 'AMY5118', 'NSC8510', 'Ethyl parahydroxybenzoate (JP17)', 'HMS2091E17', 'Parahydroxybenzoic acid ethyl ester', 'Pharmakon1600-01400151', '4-hydroxy benzoic acid ethyl ester', 'HY-B0934', 'NSC-8510', 'NSC23514', 'Tox21_111961', 'Tox21_300335', 'BDBM50428380', 'NSC755851', 's4525', 'ETHYL HYDROXYBENZOATE [MART.]', 'AKOS000120512', 'ETHYL HYDROXYBENZOATE [WHO-DD]', 'ETHYL HYDROXYBENZOATE [WHO-IP]', 'Tox21_111961_1', 'CCG-213682', 'CS-4403', 'DB13628', 'ETHYL PARAHYDROXYBENZOATE [JAN]', 'NSC-755851', 'NCGC00160654-02', 'NCGC00160654-03', 'NCGC00160654-04', 'NCGC00160654-06', 'NCGC00254462-01', 'AC-11586', 'AC-34532', 'AS-11988', 'NCI60_041866', 'SBI-0206674.P002', 'ETHYL ESTER OF P-HYDROXYBENZOIC ACID', 'E0884', 'ETHYLIS HYDROXYBENZOAS [WHO-IP LATIN]', 'FT-0623514', 'FT-0626357', 'FT-0668364', 'H0211', 'NS00008316', 'EN300-16106', '4-FLUORO-3-METHYLPHENYLMAGNESIUMBROMIDE', 'D01647', 'Ethyl 4-hydroxybenzoate, ReagentPlus(R), 99%', 'ETHYL PARAHYDROXYBENZOATE [EP IMPURITY]', 'ETHYL PARAHYDROXYBENZOATE [EP MONOGRAPH]', 'W18471', 'AB00375765_03', 'A804518', 'Q229976', 'SR-05000001552', 'SR-05000001552-1', 'W-108475', 'BRD-K02464583-001-01-4', 'Ethyl 4-hydroxybenzoate, SAJ first grade, >=99.0%', 'PROPYL HYDROXYBENZOATE IMPURITY C [EP IMPURITY]', 'Z53833636', 'Ethyl 4-hydroxybenzoate, Vetec(TM) reagent grade, 99%', 'Ethylparaben, certified reference material, TraceCERT(R)', 'F0728-0009', 'METHYL PARAHYDROXYBENZOATE IMPURITY B [EP IMPURITY]', 'Ethylparaben, United States Pharmacopeia (USP) Reference Standard', 'Ethyl parahydroxybenzoate, European Pharmacopoeia (EP) Reference Standard', 'Ethylparaben, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H', 'E4B', 'Ethylparaben', 'Ethylparaben', '120-47-8']	166.062994	1.05178	negative	mcedrug	pluskal_fda_drugs_5005_D14_id
YWJXCIXBAKGUKZ-HJJNZUOJSA-N	YWJXCIXBAKGUKZ	COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O	COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O	bergenin	['bergenin', '477-90-7', 'Bengenin', 'Cuscutin', 'Corylopsin', 'Bergenin [JAN]', 'Bergeninum', 'Yanbaicaisu', 'CHEBI:69499', 'MFCD00133120', 'L84RBE4IDC', '(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one', 'Bergenin (JAN)', 'NSC-661749', 'NSC-757796', '(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one', 'vakerin', 'Peltophorin', 'Ardisic Acid B', '3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano(3,2-c)(2)benzopyran-6(H)-one', 'Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-', 'SR-01000789834', 'UNII-L84RBE4IDC', 'Bergenitol', 'Ardisinic acid', 'NSC661749', 'Copylopsin,(S)', 'Bergenin, Cuscutin', '(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-2,3,4,4a-tetrahydropyrano[3,2-c]isochromen-6(10bH)-one', 'Bergenin (Cuscutin)', 'NSC 661749', 'BERGENIN [INCI]', 'BERGENIN [MI]', 'BERGENINUM [CHP]', 'BERGENIN [WHO-DD]', 'Bergenin, analytical standard', 'MLS001213180', 'SCHEMBL893721', 'CHEMBL273019', 'DTXSID4048141', 'YWJXCIXBAKGUKZ-HJJNZUOJSA-N', 'HMS2876J03', 'HY-N0017', 'BDBM50349518', 's2270', 'AKOS015896565', 'Bergenin, >=95% (LC/MS-ELSD)', 'CCG-208553', 'CS-4946', 'NSC 757796', 'NCGC00346587-01', 'NCGC00346587-02', 'NCGC00346587-16', '4-Methoxy-2-(tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl)alpha-resorcylic acid gamma lactone', 'AS-16137', 'SMR000542844', 'B4349', 'NS00127066', 'SW219117-1', 'C09919', 'D01040', 'A827340', 'EN300-19651064', 'Q4891580', 'SR-01000789834-5', 'SR-01000789834-6', 'Z2037317034', '(2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0,2,7]tetradeca-1(10),11,13-trien-9-one', '3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one hydrate', '3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one', 'PYRANO(3,2-C)(2)BENZOPYRAN-6(2H)-ONE, 3,4,4A,10B-TETRAHYDRO-3,4,8,10-TETRAHYDROXY-2-(HYDROXYMETHYL)-9-METHOXY-(2R,3S,4S,4AR,10BS)-', 'Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-', 'bergenin', 'Bergenin', '477-90-7']	328.079432	-2.69725	negative	mcedrug	pluskal_fda_drugs_5005_D15_id
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N	WZOZEZRFJCJXNZ	COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21	cefoxitin	['cefoxitin', '35607-66-0', 'Cefoxitinum', 'Rephoxitin', 'Mefoxin', 'CEPHOXITIN', 'Cefoxitina', 'Cefoxitine', 'Mefoxitin', 'ceftoxitin', 'CFX', 'CHEBI:209807', 'UNII-6OEV9DX57Y', '6OEV9DX57Y', 'DTXSID1022764', 'J01DC01', 'Cefoxitine [INN-French]', 'Cefoxitinum [INN-Latin]', 'EINECS 252-641-2', 'Cefoxitina [INN-Spanish]', 'CHEMBL996', 'DTXCID002764', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'MK306', 'Cefoxitine (INN-French)', 'Cefoxitinum (INN-Latin)', 'Cefoxitina (INN-Spanish)', 'MK-306', 'CEFOXITIN (USP-RS)', 'CEFOXITIN [USP-RS]', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(Hydroxymethyl)-7-methoxy-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid carbamate (ester)', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, (6R-cis)-', 'Spectrum 001399', '(6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, (6R,7S)-', 'CAS-35607-66-0', 'NCGC00183034-01', 'Cefoxotin', 'Cefoxitin [USAN:INN:BAN]', '4kow', '(6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(Hydroxymethyl)-7-methoxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid carbamate (ester)', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-4-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-((thiophen-2-enyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-((carbamoyloxy)methyl)-7alpha-methoxy-7beta-((thiophen-2-yl)acetamido)-3,4-didehydrocepham-4-carboxylic acid', '3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7S)-', 'MFCD00072014', 'Spectrum_001399', 'CEFOXITIN [INN]', 'CEFOXITIN [MI]', 'Cefoxitin (USAN/INN)', 'CEFOXITIN [USAN]', 'Prestwick0_000832', 'Prestwick1_000832', 'Prestwick2_000832', 'Prestwick3_000832', 'Spectrum2_000676', 'Spectrum3_001491', 'Spectrum4_000153', 'Spectrum5_001145', 'CEFOXITIN [VANDF]', 'Epitope ID:116201', 'C06887', 'CEFOXITIN [WHO-DD]', 'SCHEMBL15971', 'BSPBio_000783', 'BSPBio_003101', 'KBioGR_000626', 'KBioSS_001879', 'DivK1c_000576', 'SPBio_000771', 'SPBio_002704', 'BPBio1_000863', 'CEFOXITIN [ORANGE BOOK]', 'GTPL10937', 'KBio1_000576', 'KBio2_001879', 'KBio2_004447', 'KBio2_007015', 'KBio3_002601', 'J01DA05', 'NINDS_000576', 'WZOZEZRFJCJXNZ-ZBFHGGJFSA-N', 'BCP09061', 'HY-B1825', 'Tox21_113009', 'BDBM50335563', 's5951', 'AKOS022185232', 'Tox21_113009_1', 'DB01331', 'DS-5384', 'IDI1_000576', 'NCGC00093351-06', '73356-24-8', 'SBI-0051927.P002', 'C3598', 'CS-0013876', 'NS00004232', '(6R,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-4-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-4-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-3-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion', 'D02345', 'EN300-7405307', 'A822898', 'Q2353907', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefoxitin', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2- carboxylic Acid', '(6R,7S)-3-{[(aminocarbonyl)oxy]methyl}-7-(methyloxy)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R-cis)-', 'cefoxitin', 'Cefoxitin', '35607-66-0']	427.050792	0.0438900000000007	missing	mcedrug	pluskal_fda_drugs_5005_D15_id
XEEQGYMUWCZPDN-DOMZBBRYSA-N	XEEQGYMUWCZPDN	OC(c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)C1CCCCN1	O[C@@H](c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)[C@H]1CCCCN1	mefloquine	"['mefloquine', '(-)-Mefloquine', 'Mefloquin', '53230-10-7', 'Mefloquina', 'Mefloquinum', 'Mefloquinum [INN-Latin]', 'Mefloquina [INN-Spanish]', 'Ro 21-5998', ""(-)-(11S,2'R)-erythro-Mefloquine"", 'Ro 215998', 'HSDB 6853', 'Racemic mefloquine', 'WR 142490', 'UNII-TML814419R', '51742-87-1', 'TML814419R', '(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol', 'Mephloquine', 'CHEMBL172', '(DL-erythro-alpha-2-Piperidyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol', 'DTXSID4037168', 'CHEBI:63687', '(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol', '4-Quinolinemethanol, alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-, (R*,S*)-(+-)-', 'NSC 758233', 'Ro-215998', 'Mefloquinum (INN-Latin)', 'Mefloquina (INN-Spanish)', '(S)-(2,8-bis(trifluoromethyl)quinolin-4-yl)((R)-piperidin-2-yl)methanol', 'RTI1189-1-1', '4-Quinolinemethanol, alpha-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (alphaS)-rel-', 'RO 13-7225', 'WR 142,490', 'Mefloquine [USAN:INN:BAN]', 'MLS001332559', ""[(11S,2'R)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol"", 'NSC-758233', '4-Quinolinemethanol, a-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-,(aS)-rel-', '(S,R)-MEFLOQUINE', 'NCGC00161831-02', 'Mefloquine (USAN/INN)', 'SMR000875233', 'Mephaquine', '(S)-[2,8-bis(trifluoromethyl)-4-quinolyl]-[(2R)-2-piperidyl]methanol', 'Mefloquinum (Latin)', 'MEFLOQUINE [MI]', 'MEFLOQUINE [INN]', 'MEFLOQUINE [HSDB]', 'MEFLOQUINE [USAN]', 'MEFLOQUINE [VANDF]', 'MEFLOQUINE [WHO-DD]', 'BIDD:PXR0166', 'SCHEMBL21780', 'cid_65329', 'BIDD:GT0596', '((R*,S*)-2,8-bis(trifluoromethyl)quinolin-4-yl)-(2-piperidyl)methanol', 'BDBM79170', 'CHEBI:63609', 'P01BC02', '(DL-erythro-.alpha.-2-Piperidyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol', '4-Quinolinemethanol, alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-, (R*,S*)-(+/-)-', 'XEEQGYMUWCZPDN-DOMZBBRYSA-N', 'DTXCID001473959', 'DTXSID101019853', 'BDBM50151865', 'MMV000014', 'MMV000016', 'NSC790109', 'AKOS040732205', ""(+)-(11S,2'R)-erythro-Mefloquine"", 'NSC-790109', 'NCGC00161831-01', 'NCGC00161831-03', 'HY-17437', 'TS-07649', 'CS-0007927', 'C07633', 'D04895', 'BRD-K40645748-003-08-5', 'Q27084116', '(+)-erythro-4-Quinolinemethanol, .alpha.-2-piperidinyl-2,8-bis(trifluoromethyl)-', '(DL-erythro-alpha-2-Piperidyl-2,8-bis(trifluoromethyl))-4-quinolinemethanol', '(S)-[2,8-bis(trifluoromethyl)-4-quinolinyl]-[(2R)-2-piperidinyl]methanol;hydrochloride', '(S)-[2,8-bis(trifluoromethyl)-4-quinolyl]-[(2R)-2-piperidyl]methanol;hydrochloride', '4-Quinolinemethanol, .alpha.-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (.alpha.S)-', '4-Quinolinemethanol, alpha-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (alphaS)-', 'rac--(R)-(2,8-bis(trifluoromethyl)quinolin-4-yl)((2S)-piperidin-2-yl)methanol', 'rel-(alphaS)-alpha-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol', '147368-41-0', '4-Quinolinemethanol, .alpha.-[(2R)-2-piperidinyl]-2,8-bis(trifluoromethyl)-, (.alpha.S)-, rel-', '4-QUINOLINEMETHANOL, .ALPHA.-2-PIPERIDINYL-2,8-BIS(TRIFLUOROMETHYL)-, (R*,S*)-(+/-)-', 'Mefloquine (hydrochloride)', '51773-92-3', 'mefloquine', 'Mefloquine (hydrochloride)', '51773-92-3']"	378.116682	3.8553500000000014	both	mcedrug	pluskal_fda_drugs_5005_D15_id
WYWHKKSPHMUBEB-UHFFFAOYSA-N	WYWHKKSPHMUBEB	Nc1nc(S)c2[nH]cnc2n1	Nc1nc(S)c2[nH]cnc2n1	6-Thioguanine	['6-Thioguanine', '154-42-7', '6-Thioguanine', '6-Thioguanine', '154-42-7']	167.026566	-0.6932400000000001	both	mcedrug	pluskal_fda_drugs_5005_D15_id
GCFBRXLSHGKWDP-XCGNWRKASA-N	GCFBRXLSHGKWDP	CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O	cefoperazone	['cefoperazone', '62893-19-0', 'Cefobid', 'Cefoperazono', 'Cefoperazonum', 'Medocef', 'Cefob', 'Cefoperazone dihydrate', 'Peracef', 'Cefoperazone acid', 'Cefoperazone (Cefobid)', 'CHEBI:3493', 'Cefoperazine', 'Cefoperazone (sodium salt)', 'Cefoperazone (INN)', 'MFCD00865067', '7U75I1278D', '62893-20-3', 'Cefobid (TN)', 'CEFOPERAZONE [INN]', 'Cefoperazonum [INN-Latin]', 'Cefoperazono [INN-Spanish]', '(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinylcarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'Cefozon', '(6R,7R)-7-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefoperazone [INN:BAN]', 'Bioperazone', 'Cefoperazon', 'Myticef', 'Pathozone', 'UNII-7U75I1278D', 'Cefoperazone,(S)', 'EINECS 263-749-4', 'BRN 0603333', 'CP 52640', 'Prestwick0_000327', 'Prestwick1_000327', 'Prestwick2_000327', 'Prestwick3_000327', 'CEFOPERAZONE [MI]', 'CEFOPERAZONE [VANDF]', 'Peracef [veterinary] (TN)', 'SCHEMBL37056', 'BSPBio_000333', 'BIDD:GT0677', 'CEFOPERAZONE [WHO-DD]', 'SPBio_002254', 'BPBio1_000367', 'CHEMBL507674', 'DTXSID2022759', 'GTPL12025', 'HMS2090M09', 'HY-B0210', 'BDBM50390999', 's1611', 'AKOS015895629', 'CCG-270325', 'DB01329', 'NCGC00179599-01', '(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'AS-13298', 'C2768', 'Cefoperazone 1000 microg/mL in Acetonitrile', 'NS00098776', 'SW198793-3', 'C-2485', 'C06883', 'D07645', 'EN300-6733818', 'Cefoperazone, Antibiotic for Culture Media Use Only', 'Q2325775', 'BRD-K02292852-335-03-1', 'Z2242164637', '(6R,7R)-7-((R)-2-(4-ETHYL-2,3-DIOXO-1-PIPERAZINECARBOXAMIDO)-2-(P-HYDROXYPHENYL)ACETAMIDO-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6r,7r)-7-[[(2r)-2-[[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl] amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1h-tetrazol-5-yl) sulfanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((((4-ETHYL-2,3-DIOXO-1-PIPERAZINYL)CARBONYL)AMINO)(4-HYDROXYPHENYL)ACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO, (6R-(6.ALPHA.,7.BETA.(R*)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6-alpha,7-beta(R*)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,(6R,7R)-', '7beta-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-3,4-didehydrocepham-4-carboxylic acid', 'cefoperazone', 'Cefoperazone', '62893-19-0']	645.142401	-1.737129999999994	both	mcedrug	pluskal_fda_drugs_5005_D15_id
IEDVJHCEMCRBQM-UHFFFAOYSA-N	IEDVJHCEMCRBQM	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	trimethoprim	"['trimethoprim', '738-70-5', 'Proloprim', 'Trimpex', 'Trimetoprim', 'Monotrim', 'Monotrimin', 'Trimopan', 'Wellcoprim', '2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine', 'Bactramin', 'Monoprim', 'Syraprim', 'Triprim', 'Uretrim', '5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine', 'Trimethoprimum', 'Trimethoprime', 'Abaprim', 'Briscotrim', 'Novotrimel', 'Streptoplus', 'Sulfoxaprim', 'Trimethioprim', 'Trimetoprima', 'Urobactrim', 'Wellcoprin', 'Anitrim', 'Antrima', 'Antrimox', 'Bacidal', 'Bacticel', 'Bactoprim', 'Bencole', 'Bethaprim', 'Biosulten', 'Chemotrin', 'Colizole', 'Conprim', 'Cotrimel', 'Duocide', 'Esbesul', 'Espectrin', 'Euctrim', 'Exbesul', 'Fermagex', 'Fortrim', 'Ikaprim', 'Kombinax', 'Lagatrim', 'Lastrim', 'Metoprim', 'Pancidim', 'Protrin', 'Resprim', 'Salvatrim', 'Setprin', 'Sinotrim', 'Sugaprim', 'Sulfamar', 'Sulthrim', 'Sultrex', 'Trimexol', 'Trimezol', 'Trimono', 'Trisulcom', 'Trisulfam', 'Trisural', 'Utetrin', 'Velaten', 'Xeroprim', 'Zamboprim', 'Bacdan', 'Bacide', 'Bacin', 'Bacta', 'Deprim', 'Futin', 'Omstat', 'Purbal', 'Roubac', 'Roubal', 'Stopan', 'Toprim', 'Trisul', 'NSC-106568', 'Co-Trimoxizole', 'Lagatrim Forte', 'component of Bactrim', 'Septrin Forte', '5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine', 'Trimpex 200', 'NIH 204', 'Alcorim-F', 'Colizole DS', 'Septrin S', 'Septrin DS', 'Trimez-IFSA', 'U-Prin', 'BW 56-72', 'component of Septra', 'Dosulfin', 'Resprim Forte', 'Uro-D S', 'Tmp Smx', 'Infectotrimet', 'Trimethoprime [INN-French]', 'Trimethoprimum [INN-Latin]', 'Trimetoprima [INN-Spanish]', '2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-', 'Bacterial [Antibiotic]', 'CCRIS 2410', 'NSC 106568', 'WR 5949', 'CHEBI:45924', 'HSDB 6781', 'TCMDC-125538', 'BW-56-72', '5-(3,4,5-Trimethoxybenzyl)-2,4-diaminopyrimidine', 'EINECS 212-006-2', 'UNII-AN164J8Y0X', '5-[(3,4,5-Trimethoxyphenyl)methyl]-2,4-pyrimidinediamine', 'BRN 0625127', 'AN164J8Y0X', '2,4-Pyrimidinediamine, 5-((3,4,5-trimethoxyphenyl)methyl)-', '5-(3,4,5-Trimethoxybenzyl)-2,4-pyrimidinediamine', 'DTXSID3023712', 'AI3-52594', 'NIH-204', 'Pyrimidine, 2,4-diamino-5-(3,4,5-trimethoxybenzyl)-', 'CHEMBL22', 'Trimpex (TN)', 'MFCD00036761', 'NSC106568', 'Apo-Sulfatrim', 'BW 5672', 'MLS000079023', 'DTXCID803712', '5-((3,4,5-Trimethoxyphenyl)methyl)-2,4-pyrimidinediamine', '2,4-Pyrimidinediamine, 5-((3,4,5-trimethoxyphenyl)-methyl)-', '5-25-13-00429 (Beilstein Handbook Reference)', 'COTRIM COMPONENT TRIMETHOPRIM', 'SEPTRA COMPONENT TRIMETHOPRIM', 'BACTRIM COMPONENT TRIMETHOPRIM', 'Co-trimoxazole component trimethoprim', 'UROPLUS COMPONENT TRIMETHOPRIM', 'SULFATRIM COMPONENT TRIMETHOPRIM', 'SULMEPRIM COMPONENT TRIMETHOPRIM', 'BW-5672', 'TRIMETHOPRIM COMPONENT OF COTRIM', 'TRIMETHOPRIM COMPONENT OF SEPTRA', 'BACTRIM DS COMPONENT TRIMETHOPRIM', 'TRIMETHOPRIM COMPONENT OF BACTRIM', 'TRIMETHOPRIM COMPONENT OF UROPLUS', 'Bacterial (Antibiotic)', 'NCGC00016055-05', 'Trimethoprim [USAN:USP:INN:BAN:JAN]', 'Trimethopriom', 'Bactifor', 'CAS-738-70-5', 'Instalac', 'SMR000035999', 'Trimetoprim [DCIT]', 'Trimogal', 'COTRIM D.S. COMPONENT TRIMETHOPRIM', 'Lescot', 'Tiempe', 'TRIMETHOPRIM COMPONENT OF SULFATRIM', 'TRIMETHOPRIM COMPONENT OF SULMEPRIM', 'Trimetoprim [Polish]', 'TRIMETHOPRIM COMPONENT OF BACTRIM DS', 'SULFAMETHOPRIM COMPONENT TRIMETHOPRIM', 'Trimethoprim 100 microg/mL in Acetonitrile', 'TRIMETHOPRIM COMPONENT OF COTRIM D.S.', 'BACTRIM PEDIATRIC COMPONENT TRIMETHOPRIM', 'TRIMETHOPRIM COMPONENT OF SULFAMETHOPRIM', 'Trimethoprime (INN-French)', 'Trimethoprimum (INN-Latin)', 'Trimetoprima (INN-Spanish)', 'TRIMETHOPRIM COMPONENT OF BACTRIM PEDIATRIC', 'TRIMETHOPRIM (MART.)', 'TRIMETHOPRIM [MART.]', 'TRIMETHOPRIM (USP-RS)', 'TRIMETHOPRIM [USP-RS]', ""2,4-Diamino-5-(3',4',5'-trimethoxybenzyl)pyrimidine"", 'TRIMETHOPRIM (EP IMPURITY)', 'TRIMETHOPRIM [EP IMPURITY]', 'TRIMETHOPRIM (EP MONOGRAPH)', 'TRIMETHOPRIM [EP MONOGRAPH]', 'NIH 204 (VAN)', 'TRIMETHOPRIM (USP MONOGRAPH)', 'TRIMETHOPRIM [USP MONOGRAPH]', 'Proloprim (TN)', 'Trimethoprim (USAN:USP:INN:BAN:JAN)', 'Trimethoprim D3 (4-methoxy D3)', 'SR-01000075652', '5-(3, 4, 5-Trimethoxybenzyl)-2, 4-pyrimidinediamine', 'Trimethoprim (JAN/USP/INN)', '5-{[3,4,5-tris(methyloxy)phenyl]methyl}pyrimidine-2,4-diamine', 'B-Lock', 'KUC103659N', 'Trimethoprim,(S)', 'Prestwick_485', 'KSC-4-158', 'Trimethoprim (TMP)', 'Bactrim (Salt/Mix)', 'Spectrum_000167', 'Tocris-0650', '2w9h', '3fl9', '3n0h', '3s3v', '4km2', 'Trimethoprim D3 (4-methoxy D3) 100 microg/mL in Acetonitrile', 'Opera_ID_1760', 'Prestwick0_000208', 'Prestwick1_000208', 'Prestwick2_000208', 'Prestwick3_000208', 'Spectrum2_000937', 'Spectrum3_000643', 'Spectrum4_000372', 'Spectrum5_001559', 'Lopac-T-7883', 'TRIMETHOPRIM [MI]', 'TRIMETHOPRIM [INN]', 'TRIMETHOPRIM [JAN]', 'Epitope ID:119684', 'UPCMLD-DP132', 'T 7883', 'TRIMETHOPRIM [HSDB]', 'TRIMETHOPRIM [USAN]', 'TRIMETHOPRIM [VANDF]', 'Lopac0_001271', 'Oprea1_495058', 'SCHEMBL24506', 'BSPBio_000195', 'BSPBio_002245', 'KBioGR_000863', 'KBioSS_000647', 'MLS001201740', 'MLS002303068', 'MLS002548881', 'BIDD:GT0190', 'DivK1c_000589', 'SPECTRUM1500595', 'TRIMETHOPRIM [WHO-DD]', 'SPBio_000874', 'SPBio_002116', 'BPBio1_000215', 'UPCMLD-DP132:001', 'BDBM18069', 'GTPL10931', 'HMS501N11', 'KBio1_000589', 'KBio2_000647', 'KBio2_003215', 'KBio2_005783', 'KBio3_001465', 'J01EA01', 'TRIMETHOPRIM [GREEN BOOK]', 'Trimethoprim, >=98% (HPLC)', 'NINDS_000589', '2,4,5-trimethoxybenzyl)pyrimidine', 'HMS1568J17', 'HMS1921I03', 'HMS2090D14', 'HMS2092A10', 'HMS2095J17', 'HMS2230L06', 'HMS3259I11', 'HMS3263P04', 'HMS3371O18', 'HMS3652E03', 'HMS3712J17', 'Pharmakon1600-01500595', 'TRIMETHOPRIM [ORANGE BOOK]', 'Trimethoprim for system suitability', '2,4,5-trimethoxyphenzyl)pyrimidine', 'BCP12148', 'HY-B0510', 'Tox21_110291', 'Tox21_200157', 'Tox21_501271', 'CCG-40335', 'NSC752719', 'NSC757370', 's3129', 'TRIMETHOPRIMUM [WHO-IP LATIN]', 'AKOS001650069', 'Tox21_110291_1', 'AC-8427', 'DB00440', 'KS-1145', 'LP01271', 'NC00483', 'NSC-752719', 'NSC-757370', 'SDCCGSBI-0051237.P004', 'IDI1_000589', 'SMP2_000262', 'NCGC00016055-01', 'NCGC00016055-02', 'NCGC00016055-03', 'NCGC00016055-04', 'NCGC00016055-06', 'NCGC00016055-07', 'NCGC00016055-08', 'NCGC00016055-09', 'NCGC00016055-10', 'NCGC00016055-11', 'NCGC00016055-12', 'NCGC00016055-13', 'NCGC00016055-14', 'NCGC00016055-16', 'NCGC00016055-17', 'NCGC00016055-27', 'NCGC00024707-01', 'NCGC00024707-03', 'NCGC00024707-04', 'NCGC00024707-05', 'NCGC00024707-06', 'NCGC00024707-07', 'NCGC00024707-08', 'NCGC00257711-01', 'NCGC00261956-01', 'SY031734', 'Trimethoprim/sulfamethoxazole (commercial)', 'SBI-0051237.P003', '2, 5-[(3,4,5-trimethoxyphenyl)methyl]-', 'AB00052118', 'EU-0101271', 'NS00000211', 'SW196690-3', 'T2286', 'Trimethoprim 1000 microg/mL in Acetonitrile', 'C01965', 'D00145', 'EN300-118703', 'Trimethoprim, crystallized, >=99.0% (HPLC)', 'WLN: T6N CNJ BZ DZ E1R CO1 DO1 EO1', '5-(3,5-Trimethoxybenzyl)-2,4-diaminopyrimidine', 'AB00052118-30', 'AB00052118-32', 'AB00052118_33', 'AB00052118_34', 'Trimethoprim, VETRANAL(TM), analytical standard', 'Q422665', '2,4-diamino-5-(3,4,5-trimethoxybenzyl)-pyrimidine', 'Pyrimidine,4-diamino-5-(3,4,5-trimethoxybenzyl)-', 'SR-01000075652-1', 'SR-01000075652-3', 'SR-01000075652-6', 'W-104441', '5-(3,4,5-Trimethoxy-benzyl)-pyrimidine-2,4-diamine', '5-(3,4,5-Trimethoxybenzyl)-2,4-pyrimidinediamine #', 'BRD-K07208025-001-06-5', 'SR-01000075652-10', 'F0914-5266', 'Trimethoprim, certified reference material, TraceCERT(R)', 'Z1515385071', '5-(3,4,5-Trimethoxyphenyl)methyl)-2,4-pyrimidinediamine', '5-(3,4,5-TRIMETHYOXYBENZYL)-2,4-DIAMINOPYRIMIDINE', 'Trimethoprim, British Pharmacopoeia (BP) Reference Standard', 'Trimethoprim, European Pharmacopoeia (EP) Reference Standard', '5-((3,4,5-TRIMETHOXYPHENYL)-METHYL-2,4-PYRIMIDINEDIAMINE', 'Trimethoprim, United States Pharmacopeia (USP) Reference Standard', 'Trimethoprim for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Trimethoprim, Pharmaceutical Secondary Standard; Certified Reference Material', '23256-42-0', 'TRIMETHOPRIM LACTATE', 'Trimethoprim lactate salt', '5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine 2-hydroxypropanoate', 'Trimethoprim lactic Acid', 'Trimethoprim (lactate)', 'MLS000069832', 'P3K8GP9FDQ', '2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine lactate salt', '2-hydroxypropanoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine', 'MFCD00171722', 'SMR000058914', 'UNII-P3K8GP9FDQ', 'Wellcoprim (TN)', 'C17H24N4O6', 'EINECS 245-533-1', 'LACTOTRIM', 'Opera_ID_705', 'MLS001148451', 'SCHEMBL950634', 'CHEMBL1430611', 'HY-B0510C', 'DTXSID00945947', 'IIZVTUWSIKTFKO-UHFFFAOYSA-N', 'Trimethoprim lactate salt, >=98%', 'BCP13301', 'TRIMETHOPRIM LACTATE [WHO-DD]', 'AKOS015900431', 'SB57946', '2-hydroxypropanoic acid; 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine', 'Lactic acid, compound with 5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine (1:1)', 'AC-13574', 'CS-0129445', 'NS00084444', 'VU0212227-7', 'D08644', 'H10372', 'A816646', 'J-015057', 'J-516148', 'Q27286085', '5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine2-hydroxypropanoate', '2-oxidanylpropanoic acid; 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine', '2,4-PYRIMIDINEDIAMINE, 5-((3,4,5-TRIMETHOXYPHENYL)METHYL)-, MONO(2-HYDROXYPROPANOATE)', '2-Hydroxypropanoic acid--5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4(1H,3H)-diimine (1/1)', 'trimethoprim', 'Trimethoprim (lactate)', '23256-42-0']"	290.13789	-1.0002699999999984	positive	mcedrug	pluskal_fda_drugs_5005_D15_id
UUTKICFRNVKFRG-WDSKDSINSA-N	UUTKICFRNVKFRG	O=C1CCC(C(=O)N2CSCC2C(=O)O)N1	O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1	Pidotimod	['Pidotimod', '121808-62-6', 'Pidotomod', '(R)-3-((S)-5-Oxopyrrolidine-2-carbonyl)thiazolidine-4-carboxylic acid', 'Pidotimod [INN]', 'PGT/1A', 'Pilimod', 'NSC-759841', '(R)-3-((S)-5-Oxoprolyl)-4-thiazolidinecarboxylic acid', 'DTXSID0046199', 'Pidotimod (INN)', '(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid', '(4R)-3-{[(2S)-5-oxopyrrolidin-2-yl]carbonyl}-1,3-thiazolidine-4-carboxylic acid', 'NCGC00160516-01', 'Polimod', '785363R681', 'Pidotimodum', 'Pigitil', 'Pidotimodum [INN-Latin]', '4-Thiazolidinecarboxylic acid, 3-[[(2S)-5-oxo-2-pyrrolidinyl]carbonyl]-, (4R)-', 'SMR000466390', 'CCRIS 7271', 'BRN 6636310', 'Onaka', 'Thymodolic acid', 'Axil', 'Timodolic acid', 'Pilimod (TN)', 'Pidotimod - Bio-X', 'UNII-785363R681', 'PIDOTIMOD [MI]', 'PIDOTIMOD [MART.]', '(R-(R*,S*))-3-((5-Oxo-2-pyrrolidinyl)carbonyl)-4-thiazolidinecarboxylic acid', 'PIDOTIMOD [WHO-DD]', '(4R)-3-[[(2S)-5-OXO-2-PYRROLIDINYL]CARBONYL]-4-THIAZOLIDINECARBOXYLIC ACID', '(R)-3-((S)-(5-Oxo-2-pyrrolidinyl)carbonyl)-thiazolidin-4-carbonsaeure [German]', 'MLS000759528', 'MLS001032108', 'MLS001216453', 'MLS001423953', 'SCHEMBL138407', 'CHEMBL1488165', 'DTXCID8026199', 'Pidotimod, >=98% (HPLC)', 'CHEBI:94618', 'HMS2051C04', 'HMS2231M03', 'HMS3715H06', 'Pharmakon1600-01502322', 'BCP05222', 'HY-B0944', 'Tox21_111865', 'MFCD00867583', 'NSC759841', 's3106', '(R)-3-((S)-(5-Oxo-2-pyrrolidinyl)carbonyl)-thiazolidin-4-carbonsaeure', 'AKOS015896354', 'AC-3493', 'AM90280', 'CCG-100832', 'DB11364', 'KS-5229', 'NC00082', 'NSC 759841', '(R)-3-[[(S)-5-Oxo-2-pyrrolidinyl]carbonyl]-1,3-thiazolidine-4-carboxylic Acid', '4-Thiazolidinecarboxylic acid, 3-((5-oxo-2-pyrrolidinyl)carbonyl)-, (R-(R*,S*))-', 'NCGC00160516-03', 'BP164260', 'CAS-121808-62-6', 'NS00069185', 'P2147', 'SW197462-2', 'D07261', 'AB00639966-08', 'AB00639966_10', 'AB00639966_11', 'A804790', 'J-502193', 'Q3902720', '(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]thiazolidine-4-carboxylic acid;Pidotimod', '(4R)-3-[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]-4-thiazolidinecarboxylic acid', '(4R)-3-{[(2S)-5-OXOTETRAHYDRO-1H-PYRROL-2-YL]CARBONYL}-1,3-THIAZOLANE-4-CARBOXYLIC ACID', 'Pidotimod', 'Pidotimod', '121808-62-6']	244.051778	-0.7488999999999997	both	mcedrug	pluskal_fda_drugs_5005_D15_id
NBRBXGKOEOGLOI-UHFFFAOYSA-N	NBRBXGKOEOGLOI	COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	Dasabuvir	['Dasabuvir', '1132935-63-7', 'ABT-333', 'N-(6-(3-(tert-butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'ABT333', 'Dasabuvir [INN]', 'Dasabuvir (ABT-333)', 'CHEBI:85182', 'ABT 333', 'Dasabuvir sodium monohydrate', 'N-(6-(3-tert-Butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'DE54EQW8T1', 'Methanesulfonamide, N-(6-(5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl)-2-naphthalenyl)-', 'N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide', 'N-{6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide', 'Dasabuvir [USAN:INN]', 'UNII-DE54EQW8T1', 'C26H27N3O5S', 'DASABUVIR [MI]', 'Dasabuvir(ABT-333)', 'Dasabuvir (USAN/INN)', 'DASABUVIR [USAN]', 'DASABUVIR [VANDF]', 'EC 805-439-9', 'DASABUVIR [WHO-DD]', 'SCHEMBL351053', 'CHEMBL3137312', 'GTPL11270', 'AMY6937', 'EX-A432', 'NBRBXGKOEOGLOI-UHFFFAOYSA-N', 'DTXSID301025953', 'ABT-333?', 'BCP09324', 'BDBM50549803', 'MFCD27923655', 's5402', 'AKOS022178299', 'CCG-269640', 'DB09183', 'SB16833', 'NCGC00378604-01', 'NCGC00378604-04', '1221573-79-0', 'AC-28957', 'AM808018', 'AS-55916', 'HY-13998', 'N-(6-(3-(tert-butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)met', 'FT-0726471', 'NS00003784', 'D10553', 'EN300-7405078', 'A894448', 'Q19462214', 'N-(6-(3-tert-butyl-5(2,4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'N-(6-(3-tert-butyl-5-(2, 4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'N-(6-(3-tert-butyl-5-(2,4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'N-(6-(3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1 (2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide', 'N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-phenyl]-2-naphthyl]methanesulfonamide', 'N-{6-[3-tert-butyl-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide', 'Sodium 3-(3-tert-butyl-4-methoxy-5-{6- [(methylsulfonyl)amino]naphthalene-2-yl}phenyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-ide hydrate (1:1:1)', 'Dasabuvir', 'Dasabuvir', '1132935-63-7']	493.167142	3.927200000000002	both	mcedrug	pluskal_fda_drugs_5005_D15_id
KTUFNOKKBVMGRW-UHFFFAOYSA-N	KTUFNOKKBVMGRW	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Imatinib	"['Imatinib', '152459-95-5', 'STI571', 'Imatinib (STI571)', 'sti-571', 'Imatinib free base', 'Glamox', 'N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'Cgp 57148', 'STI 571', 'CCRIS 9076', 'UNII-BKJ8M8G5HI', 'BKJ8M8G5HI', 'Imatinib (INN)', 'NSC-743414', 'NSC-759854', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE', 'CHEBI:45783', 'CGP-57148', '152459-95-5 (free base)', 'CHEMBL941', ""alpha-(4-Methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-tolu-p-toluidide"", '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide', 'DTXSID3037125', 'MFCD05662257', 'NSC743414', 'NSC 743414', 'NSC 759854', '4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide', 'Benzamide, 4-((4-methyl)-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-', 'N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide', 'IMATINIB [INN]', 'Imatinib [INN:BAN]', ""alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide"", '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide', 'STI', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(4-METHYL-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINOPHENYL)-', 'benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', 'Imatinib (Gleevec)', 'Glamox (TN)', 'SR-01000763561', 'NCGC00159456-02', 'ST1571', 'ST 1571', 'Imatinibum', 'imatinib-CD3', '1iep', '1xbb', 'CGP057148B', 'Gleevec(TM)', '4-((4-Methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide', '4-((4-methylpiperazin-1-yl)methyl)-n-(4-methyl-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)phenyl)benzamide', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-(4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL)-BENZAMIDE', '4-(4-Methylpiperazin-1-ylmethyl)-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide; CGP 57148; Genfatinib; Imatinib, Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', '4-[(4-methyl-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl)-benzamide', '4-[(4-methyl-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl}-benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[(4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide', 'Imatinib, 21', 'Imatinib, Free base', 'Kinome_3724', '112GI019', 'IMATINIB [MI]', 'IMATINIB [VANDF]', 'IMATINIB [WHO-DD]', 'Gleevec (TN) (Novartis)', 'cid_5291', 'SCHEMBL3827', 'IMATINIB [EMA EPAR]', 'STI-571; IMATINIB', '4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide', 'BIDD:GT0047', 'GTPL5687', 'DTXCID1017125', 'BDBM13530', 'EX-A063', 'L01XE01', 'BCPP000205', 'HMS2089D03', 'HMS3244P06', 'HMS3244P10', 'HMS3244P14', 'HMS3656K04', 'HMS3715P03', 'Pharmakon1600-01502276', 'BCP01542', 'AC-524', 'NSC759854', 'NSC800772', 'VCC905240', 'AKOS000280662', 'BCP9000775', 'CCG-101289', 'CS-0964', 'DB00619', 'ES-0058', 'NSC-800772', 'PA-5291', 'SB17306', 'ST-1571', 'MRF-0000449', 'NCGC00159456-01', 'NCGC00159456-03', 'NCGC00159456-04', 'NCGC00159456-05', 'NCGC00159456-06', 'NCGC00159456-07', 'NCGC00159456-09', 'NCGC00159456-16', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide methanesulfonate', 'BI164570', 'HY-15463', 'N-(3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'SY028029', 'AM20090646', 'FT-0651483', 'I0906', 'NS00009172', 'S2475', 'SW197805-5', 'D08066', 'EN300-123057', 'AB00698388-07', 'AB00698388-10', 'AB00698388-11', 'AB00698388-12', 'AB00698388-13', 'AB00698388_15', 'AB00698388_16', 'A809313', 'Q177094', 'Q-201231', 'SR-01000763561-4', 'SR-01000763561-6', 'BRD-K92723993-066-02-9', 'BRD-K92723993-066-04-5', 'Z1546624232', '1080014-82-9', '4-(4-Me-piperazin-1-ylmethyl)-N-[4-Me-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3- pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-n[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', 'Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- (9CI)', 'methanesulfonic acid; 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide', 'N-[4-Methyl-3-[[4-(3-pyridyl)-2-pyrimidyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide', 'Imatinib', 'Imatinib', '152459-95-5']"	493.259009	2.9043400000000004	both	mcedrug	pluskal_fda_drugs_5005_D16_id
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N	WBXPDJSOTKVWSJ	Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)[nH]1	Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1	Pemetrexed (disodium)	['Pemetrexed (disodium)', 'Pemetrexed disodium', '150399-23-8', 'LY-231514', 'Pemetrexed (Alimta)', 'see P219550', 'Pemetrexed Disodium (Discontinued)', 'HY-10820A', 'AKOS015994739', 'CS-1298', 'BCP0726000277', 'AB01274737-01', 'Pemetrexed (disodium)', 'Pemetrexed (disodium)', '150399-23-8']	427.149183	0.5931299999999993	both	mcedrug	pluskal_fda_drugs_5005_D16_id
JTVPZMFULRWINT-UHFFFAOYSA-N	JTVPZMFULRWINT	CCN(CC)CCNC(=O)c1c(OC)ccc(S(C)(=O)=O)c1	CCN(CC)CCNC(=O)c1c(OC)ccc(S(C)(=O)=O)c1	tiapride	['tiapride', '51012-32-9', 'Thiapride', 'N-(2-(Diethylamino)ethyl)-2-methoxy-5-(methylsulfonyl)benzamide', 'Thiapride; Tiapride', 'N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide', 'LAH70H9JPH', 'Tiapride (INN)', 'NSC-758225', 'N-(2-(Diethylamino)ethyl)-5-(methylsulfonyl)-o-anisamide', 'TIAPRIDE [INN]', 'Benzamide, N-[2-(diethylamino)ethyl]-2-methoxy-5-(methylsulfonyl)-', 'BENZAMIDE, N-(2-(DIETHYLAMINO)ETHYL)-2-METHOXY-5-(METHYLSULFONYL)-', 'Tiaprida', 'Tiapridum', 'Tiapridum [INN-Latin]', 'Tiaprida [INN-Spanish]', 'FLO 1347', 'Tiapride [INN:BAN:DCF]', 'NCGC00015996-02', 'EINECS 256-907-9', 'UNII-LAH70H9JPH', 'CAS-51012-33-0', 'BRN 2390588', 'Tiapridal (TN)', 'Spectrum_001354', 'TIAPRIDE [MI]', 'Prestwick0_000216', 'Prestwick1_000216', 'Prestwick2_000216', 'Prestwick3_000216', 'Spectrum2_001521', 'Spectrum3_001556', 'Spectrum4_000778', 'Spectrum5_001048', 'Lopac-T-0410', 'TIAPRIDE [WHO-DD]', 'Lopac0_001124', 'SCHEMBL34750', 'BSPBio_000231', 'BSPBio_003032', 'KBioGR_001196', 'KBioSS_001834', 'CHEMBL84158', 'DivK1c_000738', 'SPBio_001302', 'SPBio_002152', 'BPBio1_000255', 'DTXSID0023664', 'BDBM82073', 'CHEBI:94666', 'JTVPZMFULRWINT-UHFFFAOYSA-', 'KBio1_000738', 'KBio2_001834', 'KBio2_004402', 'KBio2_006970', 'KBio3_002532', 'NINDS_000738', 'NSC_5467', 'AKOS015888370', 'CCG-205199', 'DB13025', 'NSC 758225', 'SDCCGSBI-0051092.P004', 'IDI1_000738', 'NCGC00015996-01', 'NCGC00015996-03', 'NCGC00015996-04', 'NCGC00015996-05', 'NCGC00015996-06', 'NCGC00015996-07', 'NCGC00015996-14', 'NCGC00024353-03', 'AC-12185', 'SBI-0051092.P003', 'CAS_51012-32-9', 'AB00053640', 'NS00010477', 'D08590', 'AB00053640_12', 'EN300-18329311', 'L001185', 'Q416414', 'BRD-K57432881-003-05-1', 'BRD-K57432881-003-14-3', 'Z1545310764', 'N-(2-Diethylaminoethyl)-2-Methoxy-5-Methylsulfonyl-Benzamide', 'N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzamide', 'N-(DIETHYLAMINOETHYL) 2-METHOXY 5-METHYLSULFONYLBENZAMIDE', 'diethyl-[2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]ethyl]azanium chloride', 'N-[2-(diethylamino)ethyl]-2-(methyloxy)-5-(methylsulfonyl)benzamide', 'N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzene-1-carboximidic acid', 'InChI=1/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)', 'Tiapride hydrochloride', '51012-33-0', 'Tiapride HCl', 'Tiapridal', 'Tiapride (hydrochloride)', 'Gramalil', 'Italprid', 'Luxoben', 'Sereprile', 'Tiapridex', 'TIAPRIDEHYDROCHLORIDE', 'MLS000069678', 'DTXSID4045210', 'N-[2-(Diethylamino)ethyl]-5-(methylsulfonyl)-o-anisamide hydrochloride', 'Tiapride hydrochloride [JAN]', 'MFCD00133861', 'Benzamide, N-[2-(diethylamino)ethyl]-2-methoxy-5-(methylsulfonyl)-,monohydrochloride', 'SMR000058514', 'N-(2-(Diethylamino)ethyl)-2-methoxy-5-(methylsulfonyl)benzamide hydrochloride', 'DTXCID2025210', '25N106WEDO', 'SR-01000000232', 'N-(2-[Diethylamino]ethyl)-5-(methylsulfonyl)-o-anisamide hydrochloride', 'N-[2-(Diethylamino)ethyl]-2-methoxy-5-(methylsulfonyl)benzamide Hydrochloride', 'Gramalil (TN)', 'Prestwick_580', 'Benzamide, N-(2-(diethylamino)ethyl)-2-methoxy-5-(methylsulfonyl)-, monohydrochloride', 'Opera_ID_408', 'Tiapride Hydrochloride,(S)', 'MLS001076118', 'SCHEMBL355315', 'SPECTRUM1503086', 'Tiapride hydrochloride (JP17)', 'CHEMBL1256772', 'CHEBI:32220', 'HMS1568L13', 'HMS1922E05', 'Pharmakon1600-01503086', 'TIAPRIDE HYDROCHLORIDE [MI]', 'BCP13379', 'HY-B1196', 'Tox21_110276', 'Tox21_501124', 'CCG-39299', 'NSC758225', 'AKOS015891372', 'TIAPRIDE HYDROCHLORIDE [MART.]', 'Tox21_110276_1', 'AB03720', 'CS-4804', 'HS-0005', 'LP01124', 'TIAPRIDE HYDROCHLORIDE [WHO-DD]', 'NCGC00015996-10', 'NCGC00094392-01', 'NCGC00094392-02', 'NCGC00094392-03', 'NCGC00094392-04', 'NCGC00094392-05', 'NCGC00261809-01', 'BT166255', 'EU-0101124', 'NS00089146', 'S9509', 'T3600', 'TIAPRIDE HYDROCHLORIDE [EP MONOGRAPH]', 'D01522', 'T 0410', 'T72548', 'EN300-18545257', 'SR-01000000232-2', 'SR-01000000232-6', 'Q27253983', 'N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzamide hydrochloride', 'BENZAMIDE, N-(2-(DIETHYLAMINO)ETHYL)-2-METHOXY-5-(METHYLSULFONYL)-, HYDROCHLORIDE (1:1)', 'tiapride', 'Tiapride (hydrochloride)', '51012-33-0']	328.145678	0.5451700000000017	positive	mcedrug	pluskal_fda_drugs_5005_D16_id
WKWOJBUWWZTUQV-PJPHBNEVSA-N	WKWOJBUWWZTUQV	C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2	C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2	Methylhomatropine	['Methylhomatropine', 'Methylhomatropine ion', 'Methylhomatropine cation', '(+/-)-Methylhomatropine', 'P97OGJ7L1L', '31610-86-3', 'endo-( )-alpha-Hydroxybenzeneacetic acid 8-methyl-8-azabicyclo[3.2.1] oct-3-yl ester', '(+-)-Methylhomatropine', 'UNII-P97OGJ7L1L', 'CHEMBL1201235', 'SCHEMBL16784195', 'DTXSID10858832', 'METHYLHOMATROPINE [WHO-DD]', '1alphaH,5alphaH-Tropanium, 3alpha-hydroxy-8-methyl-, mandelate (ester)', 'NCGC00386255-01', 'Q27286398', '1.ALPHA.H,5.ALPHA.H-TROPANIUM, 3.ALPHA.-HYDROXY-8-METHYL-, MANDELATE (ESTER)', 'Homatropine (methylbromide)', '80-49-9', 'Methylhomatropine', 'Homatropine (methylbromide)', '80-49-9']	290.17507	1.97829	positive	mcedrug	pluskal_fda_drugs_5005_D16_id
LUMKNAVTFCDUIE-VHXPQNKSSA-N	LUMKNAVTFCDUIE	OCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1	OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1	Ospemifene	['Ospemifene', '128607-22-7', 'FC-1271a', 'Osphena', 'senshio', 'Deamino-hydroxytoremifene', 'Fc-1271', 'Tore iii', '2-(4-(4-chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol', '2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)ethanol', 'CCRIS 9205', '(deaminohydroxy) toremifene', 'UNII-B0P231ILBK', 'B0P231ILBK', 'CHEBI:73275', 'Ethanol, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-', 'HSDB 8281', 'Z-2-(4-(4-chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol', 'Ethanol, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-butenyl]phenoxy]-', 'OSPEMIFENE (MART.)', 'OSPEMIFENE [MART.]', '2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol', '2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethanol', 'ETHANOL, 2-(4-((1Z)-4-CHLORO-1,2-DIPHENYL-1-BUTENYL)PHENOXY)-', 'Ospemifene [INN]', 'ospemifenum', 'Ospemifeno', 'Ophena', 'Ospemifene [USAN:INN:BAN]', '2-(4-((1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethanol', 'Osphena (TN)', 'OSPEMIFENE [MI]', 'OSPEMIFENE [USAN]', 'Ospemifene, FC-1271a', 'OSPEMIFENE [VANDF]', 'OSPEMIFENE [WHO-DD]', 'Ospemifene (INN/USAN/BAN)', 'SCHEMBL948118', 'GTPL7349', 'CHEMBL2105395', 'OSPEMIFENE [ORANGE BOOK]', 'G03XC05', 'LUMKNAVTFCDUIE-VHXPQNKSSA-N', 'DTXSID101025426', 'BCP20981', 'HY-B0723', 'MFCD00871890', 's4285', 'AKOS025401964', 'CCG-268392', 'CS-5961', 'DB04938', 'NCGC00386347-01', 'AC-27645', 'NS00068653', 'O0441', 'SW219657-1', 'D08958', 'EN300-21702760', 'J-005613', 'Q7107372', 'Z-2-[4-(4-chloro-1,2-diphenyl-but-1-enyl)-phenoxy]-ethanol', '2-[4-[(Z)-4-chloro-1,2-di(phenyl)but-1-enyl]phenoxy]ethanol', '2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethan-1-ol', 'Ospemifene', 'Ospemifene', '128607-22-7']	378.138658	5.019160000000005	missing	mcedrug	pluskal_fda_drugs_5005_D16_id
SONNWYBIRXJNDC-VIFPVBQESA-N	SONNWYBIRXJNDC	CNCC(O)c1cc(O)ccc1	CNC[C@H](O)c1cc(O)ccc1	phenylephrine	['phenylephrine', 'L-Phenylephrine', '59-42-7', 'Metasynephrine', 'm-Oxedrine', 'm-Sympatol', 'Metasympatol', 'Neosynephrine', 'Mezaton', 'm-Sympathol', 'm-Synephrine', 'Metaoxedrine', 'Mesatone', 'Metaoxedrin', 'Visadron', 'Mesaton', 'Isophrin', 'Mesatonum', 'R(-)-Phenylephrine', 'Metaoxedrinum', 'Phenylephrinum', 'Fenilefrina', 'm-Methylaminoethanolphenol', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol', 'Neo-Synephrine', 'Ah-Chew', 'Isophrim', 'R(-)-Mezaton', 'Ak-dilate', '(R)-phenylephrine', 'Phenylephrine, l-', '(-)-phenylephrine', 'l-(3-Hydroxyphenyl)-N-methylethanolamine', 'Phenylephrine Minims', 'Cyclomydril', 'Hemorid', 'Fenilefrina [INN-Spanish]', 'Alcon Efrin', 'Phenylephrinum [INN-Latin]', '(R)-(-)-phenylephrine', 'Dionephrine', '(-)-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol', 'Isopto Frin', 'Phenylephrine, (r)-', 'l-1-(m-Hydroxyphenyl)-2-methylaminoethanol', 'Prefrin Liquifilm', 'CHEBI:8093', 'Meta-synephrine', '(R)-3-(1-hydroxy-2-(methylamino)ethyl)phenol', 'Duo-Medihaler', 'HSDB 3383', 'EINECS 200-424-8', 'UNII-1WS297W6MV', '1WS297W6MV', 'CCRIS 8464', 'Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-', 'Phenylephrine (INN)', 'R-PHENYLEPHRINE', 'AI3-02402', 'l-m-Hydroxy-alpha-((methylamino)methyl)benzyl alcohol', 'R-(-)-Phenylephrine', 'AB-101 (PHENYLEPHRINE)', 'l-alpha-Hydroxy-beta-methylamino-3-hydroxy-L-ethylbenzene', 'Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-', 'J8.601K', 'DTXSID9023465', 'EC 200-424-8', 'Spersaphrine', 'Dilatair', 'Doktors', 'Duration', 'Neofrin', 'Ocugestrin', 'Phenoptic', 'Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-', 'Ak-nefrin', 'I-Phrine', 'Fenilefrina (INN-Spanish)', 'PHENYLEPHRINE [INN]', 'Phenylephrinum (INN-Latin)', 'Nostril Spray Pump', 'Phenylephrine [INN:BAN]', 'Minims Phenylephrine', 'PHENYLEPHRINE (MART.)', 'PHENYLEPHRINE [MART.]', '(-)-1-(3-HYDROXYPHENYL)-2-METHYLAMINOETHANOL', 'PHENYLEPHRINE (EP IMPURITY)', 'PHENYLEPHRINE [EP IMPURITY]', 'Nostril Spray Pump Mild', 'PHENYLEPHRINE (EP MONOGRAPH)', 'PHENYLEPHRINE [EP MONOGRAPH]', 'Alconefrin Nasal Drops 12', 'Alconefrin Nasal Drops 25', 'Alconefrin Nasal Drops 50', 'Alconefrin Nasal Spray 25', 'Neo-Synephrine Nasal Drops', 'Neo-Synephrine Nasal Jelly', 'Neo-Synephrine Nasal Spray', 'Ocu-Phrin Sterile Eye Drops', '(-)-m-Oxedrine', 'Relief Eye Drops for Red Eyes', '3-((1R)-1-hydroxy-2-(methylamino)ethyl)phenol', 'Phenylephrine Minims (TN)', 'phenylene', 'Phenylephrine; (1R)-1-(3-Hydroxyphenyl)-2-(methylamino)ethanol', '1416-03-1', 'Mydfrin (Salt/Mix)', 'Nostril (Salt/Mix)', 'Prefrin (Salt/Mix)', 'Adrianol (Salt/Mix)', 'Neophryn (Salt/Mix)', 'Biomydrin (Salt/Mix)', 'Spectrum_001101', 'Ak-dilate (Salt/Mix)', 'Ak-nefrin (Salt/Mix)', 'Alcon efrin (Salt/Mix)', 'Spectrum2_001280', 'Spectrum3_000770', 'Spectrum4_000967', 'Spectrum5_001411', 'Lopac-P-6126', 'PHENYLEPHRINE [MI]', 'L-PhenylephrinePhenylephrine', 'SCHEMBL4711', 'CHEMBL1215', 'PHENYLEPHRINE [HSDB]', 'Lopac0_000920', 'BSPBio_002420', 'GTPL485', 'KBioGR_001313', 'KBioSS_001581', 'PHENYLEPHRINE [VANDF]', 'BIDD:GT0157', 'DivK1c_000597', 'SPBio_001280', 'Benzyl alcohol, m-hydroxy-.alpha.-((methylamino)methyl)-, (-)-', 'PHENYLEPHRINE [WHO-DD]', '(R)-2-Hydroxy-2-(3-hydroxyphenyl)-N-methylethylamine', 'component of Entex (Salt/Mix)', 'DTXCID903465', 'component of Relief (Salt/Mix)', 'component of Comhist (Salt/Mix)', 'component of Demazin (Salt/Mix)', 'KBio1_000597', 'KBio2_001581', 'KBio2_004149', 'KBio2_006717', 'KBio3_001640', 'C01CA06', 'R01AA04', 'R01AB01', 'R01BA03', 'S01FB01', 'S01GA05', 'component of Vasosulf (Salt/Mix)', 'component of Zincfrin (Salt/Mix)', 'NINDS_000597', 'component of Cerose dm (Salt/Mix)', 'component of Prefrin-a (Salt/Mix)', 'HY-B0769', 'component of Cyclomydril (Salt/Mix)', 'BDBM50067212', 'MFCD00044749', 'Neo-Synephrine Pediatric Nasal Drops', 'PDSP1_001108', 'PDSP2_001092', 'component of Decongestant (Salt/Mix)', 'component of Dristan cold (Salt/Mix)', 'AKOS006282042', 'CCG-205002', 'CS-6187', 'DB00388', 'SDCCGSBI-0050895.P005', 'component of Histalet forte (Salt/Mix)', 'component of Ru-tuss liquid (Salt/Mix)', 'IDI1_000597', 'component of Ru-tuss tablets (Salt/Mix)', 'NCGC00015825-01', 'NCGC00015825-02', 'NCGC00024257-03', 'NCGC00024257-05', 'NCGC00024257-06', 'NCGC00024257-07', 'NCGC00024257-19', '(R)-(-)-Phenylephrine; L-Phenylephrine', 'AM100999', 'AS-13635', 'component of Hycomine compound (Salt/Mix)', 'SBI-0050895.P004', 'component of Dristan nasal mist (Salt/Mix)', 'NS00008779', 'P0395', '3-[(1R)-1-hydroxy-2-methylaminoethyl]phenol', 'C07441', 'D08365', 'EN300-160202', 'AB00053522_11', 'AB00053522_12', '3-[1-Hydroxy-2-(methylamino)ethyl]phenol, (R)-', 'A832309', 'AT-057/40243664', 'Q421910', 'Q-201560', '(-)-m-Hydroxy-.alpha.-(methylaminomethyl)benzyl alcohol', 'l-m-Hydroxy-.alpha.-((methylamino)methyl)benzyl alcohol', 'Z1198723489', '(R)-3-Hydroxy-.alpha.-[(methylamino)methyl]benzenemethanol', '(-)-3 HYDROXY-alpha-((METHYLAMINO)METHYL)BENZENEMETHANOL', '(alphar)-3-hydroxy-alpha-[(methylamino)methyl]benzenemethanol', '3-[(1R)-1-Hydroxy-2-(methylamino)ethyl]phenol, AldrichCPR', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;L-Phenylephrine', 'l-.alpha.-Hydroxy-.beta.-methylamino-3-hydroxy-l-ethylbenzene', '(-)-3 HYDROXY-.ALPHA.-((METHYLAMINO)METHYL)BENZENEMETHANOL', 'Benzenemethanol, 3-hydroxy-a-[(methylamino)methyl]-, (.alpha.R)-', '1228015-39-1', 'Phenylephrine (hydrochloride)', '61-76-7', 'phenylephrine', 'Phenylephrine (hydrochloride)', '61-76-7']	167.094629	0.1278799999999999	positive	mcedrug	pluskal_fda_drugs_5005_D16_id
OFZJKCQENFPZBH-UHFFFAOYSA-N	OFZJKCQENFPZBH	O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1	O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1	AVATROMBOPAG	['AVATROMBOPAG', '570406-98-3', 'AKR-501', 'E5501', 'Doptelet', 'YM477', 'Avatrombopag free base', 'AKR 501', 'UNII-3H8GSZ4SQL', '3H8GSZ4SQL', 'YM-477', 'E5501 compound', 'YM 477', 'YM-301477', 'AKR501', 'AS 1670542', 'DTXSID30205667', 'E 5501', 'E-5501', '570406-98-3 (free base)', '1-(3-chloro-5-((4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid', '1-[3-chloro-5-[[[4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl]amino]carbonyl]-2-pyridinyl]-4-piperidinecarboxylic acid', 'E5501;AKR-501;YM477', '1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid', '(1-(3-chloro-5-((4-(4-chloro-2-thienyl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)-2-pyridyl)piperidine-4-carboxylic acid)', '1-(3-chloro-5-((4-(4-chloro-2-thienyl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)-2-pyridyl)piperidine-4-carboxylic acid', '1-(3-CHLORO-5-((4-(4-CHLOROTHIOPHEN-2-YL)-5-(4-CYCLOHEXYLPIPERAZIN-1-YL)THIAZOL-2-YL)CARBAMOYL)-2-PYRIDYL)PIPERIDINE-4-CARBOXYLIC ACID', '4-Piperidinecarboxylic acid, 1-(3-chloro-5-(((4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl)amino)carbonyl)-2-pyridinyl)-', 'Avatrombopag [USAN]', 'Avatrombopag [USAN:INN]', 'avatrombopagum', '1-(3-CHLORO-5-{[4-(4-CHLOROTHIOPHEN-2-YL)-5-(4-CYCLOHEXYLPIPERAZIN-1-YL)-1,3-THIAZOL-2-YL]CARBAMOYL}PYRIDIN-2-YL)PIPERIDINE-4-CARBOXYLIC ACID', '1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid', 'AVATROMBOPAG [MI]', 'Avatrombopag (USAN/INN)', 'AVATROMBOPAG [INN]', 'AVATROMBOPAG [WHO-DD]', 'SCHEMBL289354', 'GTPL9953', 'CHEMBL2103883', 'B02BX08', 'DTXCID60128158', 'AMY40535', 'BCP28031', 'EX-A6599', 'VXA40698', 's6624', 'AKOS027323962', 'CS-3397', 'DB11995', 'SB16846', 'AKR-501;E5501;YM477', 'HY-13463', 'MS-30955', 'NS00072948', 'D10306', 'F85065', 'EN300-18167306', 'Q27257213', 'AVATROMBOPAG', 'Avatrombopag', '570406-98-3']	648.151086	5.004840000000005	missing	mcedrug	pluskal_fda_drugs_5005_D16_id
DRTQHJPVMGBUCF-XVFCMESISA-N	DRTQHJPVMGBUCF	O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	uridine	['uridine', '58-96-8', 'Uridin', 'Uracil riboside', '1-beta-D-Ribofuranosyluracil', 'beta-Uridine', 'Uracil, 1-beta-D-ribofuranosyl-', 'd-uridine', 'b-Uridine', 'NSC 20256', 'CHEBI:16704', '1-.beta.-D-Ribofuranosyluracil', 'AI3-52690', 'UNII-WHI7HQ7H85', 'EINECS 200-407-5', 'Urd', 'WHI7HQ7H85', 'MFCD00006526', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'NSC-20256', 'MLS000069625', 'DTXSID40891555', 'NSC20256', '1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione', 'C9H12N2O6', 'SMR000058222', 'URIDINE (MART.)', 'URIDINE [MART.]', 'URIDINE (USP-RS)', 'URIDINE [USP-RS]', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'URIDINE (USP IMPURITY)', 'URIDINE [USP IMPURITY]', '1-beta-D-Ribofuranosylpyrimidine-2,4(1H,3H)-dione (Uridine)', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'ADENOSINE IMPURITY F (EP IMPURITY)', 'ADENOSINE IMPURITY F [EP IMPURITY]', 'araU', 'd-Ribosyl uracil', '.beta.-Uridine', 'Uridine,(S)', '1af2', '4jx9', '4pd6', 'Opera_ID_118', 'URIDINE [INCI]', 'Uridine, >=99%', 'URIDINE [MI]', '1-b-D-Ribofuranosyluracil', 'URIDINE [WHO-DD]', '1-A-D-Ribofuranosyluracil', 'bmse000158', 'bmse000816', 'bmse000864', 'Epitope ID:149164', '1-.beta.-D-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione', 'beta-D-ribofuranosyl-uridine', 'SCHEMBL20667', 'Uracil-1-b-D-ribofuranoside', 'Uracil-1-A-D-ribofuranoside', 'rg2417', 'Uridine, BioUltra, >=99%', 'Uracil-1-beta-d-ribofuranoside', '99% pound notfor cell culture', 'CHEMBL100259', 'GTPL4566', '1-beta-delta-Ribofuranosyluracil', 'Uracil-1-.beta.-d-ribofuranoside', 'DTXCID001030648', 'HMS2230P13', 'HMS3884M20', 'HY-B1449', 'BDBM50088517', 's2029', 'AKOS015896922', 'AM83934', 'CCG-214447', 'CS-5153', 'DB02745', 'SMP1_000029', 'NCGC00017312-02', 'NCGC00017312-04', 'NCGC00017312-05', 'NCGC00142368-01', '1-((2R,3R,4S,5R)-tetrahydro-3,4-dihydroxy-5-(hydroxymethyl)furan-2-yl)pyrimidine-2,4(1H,3H)-dione', '1-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dihydropyrimi dine-2,4-dione', 'BP-58653', 'DS-14345', 'SRI-10895_12', 'Uridine, Vetec(TM) reagent grade, 99%', 'NS00014580', 'U0020', 'C00299', 'EN300-221746', '1-b-D-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione', 'b-D-Ribofuranoside 2,4(1H,3H)-pyrimidinedione-1', 'Q422573', 'BRD-K13050303-001-18-1', 'Uridine, powder, BioReagent, suitable for cell culture', '.beta.-D-Ribofuranoside, 2,4(1H,3H)-pyrimidinedione-1', '1-beta-delta-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione', '6B6FA3F8-70A2-44EA-B99C-D35D0A9237AA', 'beta-delta-Ribofuranoside 2,4(1H,3H)-pyrimidinedione-1', 'Z1741976658', '1-.BETA.-D-RIBOFURANOSYLPYRIMIDINE-2,4(1H,3H)-DIONE', '1-beta-D-Ribofuranosyluracil, Uracil-1-beta-D-ribofuranoside', 'Uridine, United States Pharmacopeia (USP) Reference Standard', 'uridine', 'Uridine', '58-96-8']	244.069536	-1.0521200000000002	negative	mcedrug	pluskal_fda_drugs_5005_D16_id
AUYYCJSJGJYCDS-LBPRGKRZSA-N	AUYYCJSJGJYCDS	NC(Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O	liothyronine	"['liothyronine', 'triiodothyronine', ""3,3',5-Triiodo-L-thyronine"", '6893-02-3', 'Tresitope', 'Liothyronin', ""3,5,3'-triiodothyronine"", ""3,5,3'-Triiodo-L-thyronine"", 'triothyrone', 'O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine', 'Liothyroninum', 'Liotironina', 'Lyothyronine', 'T3', 'L-Liothyronine', 'Cyronine', 'L-T3', ""3,3',5-Triiodothyronine"", ""3,5,3'TRIIODOTHYRONINE"", ""L-3,5,3'-Triiodothyronine"", ""L-3,3',5-TriioDOThyronine"", 'Rathyronine, (s)-', '(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid', 'CHEBI:18258', 'Liotironina [INN-Spanish]', 'Triiodo-L-thyronine', 'L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-', 'Liothyronine (GMP)', 'Liothyronine (INN)', '06LU7C9H1V', 'DTXSID8023216', '4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylalanine', 'HSDB 3110', 'EINECS 229-999-3', 'NSC 80203', 'NSC-80203', ""Thyronine, 3,3',5-triiodo-, L-"", 'Liothyroninum [INN-Latin]', 'BRN 2710227', 'CHEMBL1544', 'UNII-06LU7C9H1V', '4-(3-Iodo-4-hydroxyphenoxy)-3,5-diiodophenylalanine', '4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine', 'DTXCID403216', ""3,5,3'-triiodothyronine, l-"", 'MFCD00002593', 'L-triiodothyronine', 'Alanine, 3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-, L-', 'LIOTHYRONINE [INN]', 'Liothyroninum (INN-Latin)', 'Liotironina (INN-Spanish)', 'O-(4-Hydroxy-3-iodophenyl-3,5-diiodo-L-tyrosine', 'T-3', 'LIOTHYRONINE (USP-RS)', 'LIOTHYRONINE [USP-RS]', 'T3 (amino acid)', 'LIOTHYRONINE (USP IMPURITY)', 'LIOTHYRONINE [USP IMPURITY]', 'Liothyronine [INN:BAN]', 'Euthroid-1', 'Euthroid-2', 'Euthroid-3', 'Thyrolar-1', 'Thyrolar-2', 'Thyrolar-3', '(+)-Triiodothyronine', 'CAS-6893-02-3', 'Euthroid-0.5', 'Thyrolar-0.5', 'T3 (VAN)', 'Thyrolar-0.25', 'Triiodothyronine, l-', ""3,5,3'-Tri-iodo-L-thyronine"", 'Triiodothyronine (T3)', 'SR-05000000455', 'NSC80203', 'NSC-46046', 'Therapeutic T3', ""3,3',5-Triiodothyronine, L-"", '4-(3-iodo-4-hydroxy-phenoxy)-3,5-diiodophenylalanine', '1xzx', '(2S)-2-AMINO-3-(4-(4-HYDROXY-3-IODOPHENOXY)-3,5-DIIODOPHENYL)PROPANOIC ACID', 'Prestwick_135', 'Spectrum_001445', 'L-3-(4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine', ""Triiodothyronine;3,3',5-Triiodo-L-thyronine;T3"", 'THYROLAR-5', 'Prestwick0_000853', 'Prestwick1_000853', 'Prestwick2_000853', 'Prestwick3_000853', 'Spectrum2_001984', 'Spectrum3_001887', 'Spectrum4_000326', 'Spectrum5_001793', 'LIOTHYRONINE [MI]', 'Epitope ID:131324', 'LIOTHYRONINE [HSDB]', 'SCHEMBL8300', 'NCIStruc1_000449', 'LIOTHYRONINE [VANDF]', 'REGID_for_CID_5920', 'BSPBio_000865', 'BSPBio_003394', 'KBioGR_000671', 'KBioGR_002568', 'KBioSS_001925', 'KBioSS_002577', 'MLS000028458', ""3,5,3'-triodo-L-thyronine"", 'LIOTHYRONINE [WHO-DD]', 'SPBio_002167', 'SPBio_002786', 'BPBio1_000953', 'GTPL2634', 'HY-A0070AG', ""L-3,3',5-triiodo-Thyronine"", 'BCBcMAP01_000192', 'BDBM18860', 'HY-A0070A', 'KBio2_001925', 'KBio2_002568', 'KBio2_004493', 'KBio2_005136', 'KBio2_007061', 'KBio2_007704', 'KBio3_002897', 'KBio3_003046', 'H03AA02', 'cMAP_000088', 'HMS1570L07', 'HMS2097L07', 'HMS2235A22', 'HMS3714L07', 'TRIIODOTHYRONINE (T3 OR LIOTHYRONINE, ACTIVE) (6-11%)', 'Tox21_110029', 'Tox21_301943', 'HB7470', 'NCGC00013556', 's5726', ""3,5,3'-triiodo-L-thyronine (T3)"", '(S)-2-Amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoicacid', 'AKOS016003266', ""3,3',5-Triiodo-L-thyronine, 95%"", 'AM83597', 'CCG-220853', 'CS-4141', 'DB00279', ""L-3,3',5-Triiodothyronine, free acid"", 'SMP1_000179', 'NCGC00013556-01', 'NCGC00013556-02', 'NCGC00013556-03', 'NCGC00013556-04', 'NCGC00013556-05', 'NCGC00013556-12', 'NCGC00013556-15', 'NCGC00096669-01', 'NCGC00096669-02', 'NCGC00255336-01', '[125I]T3', 'AC-31935', 'AS-17446', 'SMR000058402', 'SBI-0206718.P001', 'CS-0622788', 'NS00076841', 'T0453', 'C02465', 'D08128', 'EN300-123970', 'A836290', 'Q327362', 'SR-01000003143', 'SR-01000003143-4', 'SR-05000000455-2', 'SR-05000000455-3', '3,3 inverted exclamation mark ,5-Triiodo-L-thyronine', 'BRD-K89152108-001-03-3', 'LEVOTHYROXINE SODIUM IMPURITY A [EP IMPURITY]', ""3,3',5-Triiodo-L-thyronine, >=95% (HPLC), powder"", 'Z1557400301', 'D-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]alanine', 'L-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-Alanine', 'Liothyronine, United States Pharmacopeia (USP) Reference Standard', ""3,3',5 Triiodothyronine (T3), IRMM(R) certified Reference Material"", 'O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine,labeled with(125i)iodine', 'Liothyronine, Pharmaceutical Secondary Standard; Certified Reference Material', 'liothyronine', 'Liothyronine', '6893-02-3']"	650.790052	2.5107600000000003	both	mcedrug	pluskal_fda_drugs_5005_D17_id
SONNWYBIRXJNDC-VIFPVBQESA-N	SONNWYBIRXJNDC	CNCC(O)c1cc(O)ccc1	CNC[C@H](O)c1cc(O)ccc1	phenylephrine	['phenylephrine', 'L-Phenylephrine', '59-42-7', 'Metasynephrine', 'm-Oxedrine', 'm-Sympatol', 'Metasympatol', 'Neosynephrine', 'Mezaton', 'm-Sympathol', 'm-Synephrine', 'Metaoxedrine', 'Mesatone', 'Metaoxedrin', 'Visadron', 'Mesaton', 'Isophrin', 'Mesatonum', 'R(-)-Phenylephrine', 'Metaoxedrinum', 'Phenylephrinum', 'Fenilefrina', 'm-Methylaminoethanolphenol', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol', 'Neo-Synephrine', 'Ah-Chew', 'Isophrim', 'R(-)-Mezaton', 'Ak-dilate', '(R)-phenylephrine', 'Phenylephrine, l-', '(-)-phenylephrine', 'l-(3-Hydroxyphenyl)-N-methylethanolamine', 'Phenylephrine Minims', 'Cyclomydril', 'Hemorid', 'Fenilefrina [INN-Spanish]', 'Alcon Efrin', 'Phenylephrinum [INN-Latin]', '(R)-(-)-phenylephrine', 'Dionephrine', '(-)-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol', 'Isopto Frin', 'Phenylephrine, (r)-', 'l-1-(m-Hydroxyphenyl)-2-methylaminoethanol', 'Prefrin Liquifilm', 'CHEBI:8093', 'Meta-synephrine', '(R)-3-(1-hydroxy-2-(methylamino)ethyl)phenol', 'Duo-Medihaler', 'HSDB 3383', 'EINECS 200-424-8', 'UNII-1WS297W6MV', '1WS297W6MV', 'CCRIS 8464', 'Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-', 'Phenylephrine (INN)', 'R-PHENYLEPHRINE', 'AI3-02402', 'l-m-Hydroxy-alpha-((methylamino)methyl)benzyl alcohol', 'R-(-)-Phenylephrine', 'AB-101 (PHENYLEPHRINE)', 'l-alpha-Hydroxy-beta-methylamino-3-hydroxy-L-ethylbenzene', 'Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-', 'J8.601K', 'DTXSID9023465', 'EC 200-424-8', 'Spersaphrine', 'Dilatair', 'Doktors', 'Duration', 'Neofrin', 'Ocugestrin', 'Phenoptic', 'Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-', 'Ak-nefrin', 'I-Phrine', 'Fenilefrina (INN-Spanish)', 'PHENYLEPHRINE [INN]', 'Phenylephrinum (INN-Latin)', 'Nostril Spray Pump', 'Phenylephrine [INN:BAN]', 'Minims Phenylephrine', 'PHENYLEPHRINE (MART.)', 'PHENYLEPHRINE [MART.]', '(-)-1-(3-HYDROXYPHENYL)-2-METHYLAMINOETHANOL', 'PHENYLEPHRINE (EP IMPURITY)', 'PHENYLEPHRINE [EP IMPURITY]', 'Nostril Spray Pump Mild', 'PHENYLEPHRINE (EP MONOGRAPH)', 'PHENYLEPHRINE [EP MONOGRAPH]', 'Alconefrin Nasal Drops 12', 'Alconefrin Nasal Drops 25', 'Alconefrin Nasal Drops 50', 'Alconefrin Nasal Spray 25', 'Neo-Synephrine Nasal Drops', 'Neo-Synephrine Nasal Jelly', 'Neo-Synephrine Nasal Spray', 'Ocu-Phrin Sterile Eye Drops', '(-)-m-Oxedrine', 'Relief Eye Drops for Red Eyes', '3-((1R)-1-hydroxy-2-(methylamino)ethyl)phenol', 'Phenylephrine Minims (TN)', 'phenylene', 'Phenylephrine; (1R)-1-(3-Hydroxyphenyl)-2-(methylamino)ethanol', '1416-03-1', 'Mydfrin (Salt/Mix)', 'Nostril (Salt/Mix)', 'Prefrin (Salt/Mix)', 'Adrianol (Salt/Mix)', 'Neophryn (Salt/Mix)', 'Biomydrin (Salt/Mix)', 'Spectrum_001101', 'Ak-dilate (Salt/Mix)', 'Ak-nefrin (Salt/Mix)', 'Alcon efrin (Salt/Mix)', 'Spectrum2_001280', 'Spectrum3_000770', 'Spectrum4_000967', 'Spectrum5_001411', 'Lopac-P-6126', 'PHENYLEPHRINE [MI]', 'L-PhenylephrinePhenylephrine', 'SCHEMBL4711', 'CHEMBL1215', 'PHENYLEPHRINE [HSDB]', 'Lopac0_000920', 'BSPBio_002420', 'GTPL485', 'KBioGR_001313', 'KBioSS_001581', 'PHENYLEPHRINE [VANDF]', 'BIDD:GT0157', 'DivK1c_000597', 'SPBio_001280', 'Benzyl alcohol, m-hydroxy-.alpha.-((methylamino)methyl)-, (-)-', 'PHENYLEPHRINE [WHO-DD]', '(R)-2-Hydroxy-2-(3-hydroxyphenyl)-N-methylethylamine', 'component of Entex (Salt/Mix)', 'DTXCID903465', 'component of Relief (Salt/Mix)', 'component of Comhist (Salt/Mix)', 'component of Demazin (Salt/Mix)', 'KBio1_000597', 'KBio2_001581', 'KBio2_004149', 'KBio2_006717', 'KBio3_001640', 'C01CA06', 'R01AA04', 'R01AB01', 'R01BA03', 'S01FB01', 'S01GA05', 'component of Vasosulf (Salt/Mix)', 'component of Zincfrin (Salt/Mix)', 'NINDS_000597', 'component of Cerose dm (Salt/Mix)', 'component of Prefrin-a (Salt/Mix)', 'HY-B0769', 'component of Cyclomydril (Salt/Mix)', 'BDBM50067212', 'MFCD00044749', 'Neo-Synephrine Pediatric Nasal Drops', 'PDSP1_001108', 'PDSP2_001092', 'component of Decongestant (Salt/Mix)', 'component of Dristan cold (Salt/Mix)', 'AKOS006282042', 'CCG-205002', 'CS-6187', 'DB00388', 'SDCCGSBI-0050895.P005', 'component of Histalet forte (Salt/Mix)', 'component of Ru-tuss liquid (Salt/Mix)', 'IDI1_000597', 'component of Ru-tuss tablets (Salt/Mix)', 'NCGC00015825-01', 'NCGC00015825-02', 'NCGC00024257-03', 'NCGC00024257-05', 'NCGC00024257-06', 'NCGC00024257-07', 'NCGC00024257-19', '(R)-(-)-Phenylephrine; L-Phenylephrine', 'AM100999', 'AS-13635', 'component of Hycomine compound (Salt/Mix)', 'SBI-0050895.P004', 'component of Dristan nasal mist (Salt/Mix)', 'NS00008779', 'P0395', '3-[(1R)-1-hydroxy-2-methylaminoethyl]phenol', 'C07441', 'D08365', 'EN300-160202', 'AB00053522_11', 'AB00053522_12', '3-[1-Hydroxy-2-(methylamino)ethyl]phenol, (R)-', 'A832309', 'AT-057/40243664', 'Q421910', 'Q-201560', '(-)-m-Hydroxy-.alpha.-(methylaminomethyl)benzyl alcohol', 'l-m-Hydroxy-.alpha.-((methylamino)methyl)benzyl alcohol', 'Z1198723489', '(R)-3-Hydroxy-.alpha.-[(methylamino)methyl]benzenemethanol', '(-)-3 HYDROXY-alpha-((METHYLAMINO)METHYL)BENZENEMETHANOL', '(alphar)-3-hydroxy-alpha-[(methylamino)methyl]benzenemethanol', '3-[(1R)-1-Hydroxy-2-(methylamino)ethyl]phenol, AldrichCPR', '3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;L-Phenylephrine', 'l-.alpha.-Hydroxy-.beta.-methylamino-3-hydroxy-l-ethylbenzene', '(-)-3 HYDROXY-.ALPHA.-((METHYLAMINO)METHYL)BENZENEMETHANOL', 'Benzenemethanol, 3-hydroxy-a-[(methylamino)methyl]-, (.alpha.R)-', '1228015-39-1', 'phenylephrine', 'Phenylephrine', '59-42-7']	167.094629	0.1278799999999999	positive	mcedrug	pluskal_fda_drugs_5005_D17_id
MZPVEMOYADUARK-UHFFFAOYSA-N	MZPVEMOYADUARK	C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)cc2)CC1	C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)cc2)CC1	Orelabrutinib	['Orelabrutinib', '1655504-04-3', 'ICP-022', 'ICP022', 'Orelabrutinib [INN]', 'Orelabrutinib [USAN]', 'WJA5UO9E10', '6-[1-(1-Oxo-2-propen-1-yl)-4-piperidinyl]-2-(4-phenoxyphenyl)-3-pyridinecarboxamide', '6-(1-acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)nicotinamide', '2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide', '3-Pyridinecarboxamide, 6-(1-(1-oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-', '6-(1-(1-Oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-3-pyridinecarboxamide', 'INNOBRUKA', 'UNII-WJA5UO9E10', 'Orelabrutinib [USAN:INN]', 'ORELABRUTINIB [WHO-DD]', 'CHEMBL4650321', 'SCHEMBL16597834', 'US9951056, Example 3', 'GTPL10629', 'ICP-022ICP-022', 'MZPVEMOYADUARK-UHFFFAOYSA-N', 'BDBM389631', 'EX-A3442', 'NSC826039', 's9600', 'WHO 11190', 'AKOS040733921', 'NSC-826039', 'example 3 [WO2015048662A2]', 'AC-36680', 'MS-27554', 'HY-129390', 'CS-0105163', 'F88710', 'Orelabrutinib', 'Orelabrutinib', '1655504-04-3']	427.189592	3.117540000000001	both	mcedrug	pluskal_fda_drugs_5005_D17_id
SEBMTIQKRHYNIT-UHFFFAOYSA-N	SEBMTIQKRHYNIT	CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1	CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1	AZATADINE	['AZATADINE', '3964-81-6', 'Azatadina', 'Azatadinum', 'Azatadinum [INN-Latin]', 'Azatadina [INN-Spanish]', 'AzatadineMaleate', 'Azatadine (INN)', '11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine', 'CHEMBL946', 'Trinalin', '94Z39NID6C', 'CHEBI:2946', 'Azatidine', 'DTXSID6022636', 'NCGC00182705-01', 'AZATADINE [INN]', 'Azatadine [INN:BAN]', '11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene', 'DTXCID702636', 'CAS-3964-81-6', 'UNII-94Z39NID6C', '5H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDINE, 6,11-DIHYDRO-11-(1-METHYL-4-PIPERIDINYLIDENE)-', 'AZATADINE [MI]', 'AZATADINE [VANDF]', 'AZATADINE [WHO-DD]', 'SCHEMBL3721', 'GTPL7119', 'BDBM22868', 'HY-B0170', 'Dimethyl-2-propynylsulfonium bromide', 'Tox21_112982', 'AKOS030526143', 'Tox21_112982_1', 'CS-2047', 'DB00719', '6,11-Dihydro-11-(1-methyl-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'NCGC00182705-02', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene', 'NS00007570', 'C07774', 'D07482', 'EN300-127917', 'AB01563291_01', 'AB01563291_02', 'L001081', 'Q599160', '11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine #', '11-(1-methylpiperidin-4-ylidene)-5,6-dihydrobenzo[1,2]cyclohepta[3,4-b]pyridine', '11-(N-methyl-4-piperidylidene)-6,11-dihydro-5H-benzo-[5,6]-cyclohepta-[1,2-b]-pyridine', '11-(N-methyl-4-piperidylidene)-6,11-dihydro-5H-benzo-[5,6]-cyclohepta[1,2-b]-pyridine', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8]pentadeca-1(15),3(8),4,6,11,13-hexaene', '2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene', 'Azatadine (dimaleate)', '3978-86-7', 'AZATADINE', 'Azatadine (dimaleate)', '3978-86-7']	290.178299	3.4888600000000025	positive	mcedrug	pluskal_fda_drugs_5005_D17_id
SYTBZMRGLBWNTM-JTQLQIEISA-N	SYTBZMRGLBWNTM	CC(C(=O)O)c1cc(F)c(-c2ccccc2)cc1	C[C@H](C(=O)O)c1cc(F)c(-c2ccccc2)cc1	esflurbiprofen	"['esflurbiprofen', '51543-39-6', '(S)-flurbiprofen', '(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylacetic acid', ""(S)-2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoic acid"", 'S-Flurbiprofen', '(S)-2-(2-fluorobiphenyl-4-yl)propanoic acid', '(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid', 'Flurbiprofen, (s)-', 'BTS 24332', 'BTS-24332', 'TT-063', 'J5ZZK9P7MX', '(S)-2-Fluoro-alpha-methyl-4-biphenylacetic acid', 'CHEMBL435298', 'CHEBI:42446', '(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid', 'Esflurbiprofen (JAN)', 'ESFLURBIPROFEN [JAN]', ""(S)-2-Fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid"", 'Esflurbiprofene', 'Esflurbiprofeno', 'Esflurbiprofenum', 'SFPP', 'SMR000471846', 'Esflurbiprofene [French]', 'Esflurbiprofenum [Latin]', '(S)-(+)-Flurbiprofen', 'Esflurbiprofeno [Spanish]', 'UNII-J5ZZK9P7MX', 'Esflurbiprofen [INN:BAN]', 'Flurwood', 'Urbifen', '(+)-Flurbiprofen', 'FLP', 'EINECS 257-263-1', 'flurbiprofen-(S)-(+)', 'ESFLURBIPROFEN [INN]', 'MLS001066337', 'MLS001333207', 'MLS001333208', 'SCHEMBL505817', 'GTPL9420', 'ESFLURBIPROFEN [WHO-DD]', ""(S)-2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoicacid"", 'DTXSID201316678', 'HMS2232E18', 'HMS3649P05', 'HMS3884I06', 'BCP24046', '(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylacetic acid (Flurbiprofen)', 'BDBM50172479', 'MFCD00866152', 'NSC685700', 's1679', 'AKOS016844131', 'CCG-266907', 'NSC-685700', 'AS-78108', 'HY-15123', 'NCI60_030810', 'NCI60_030811', 'CS-0003779', 'NS00088502', 'SW202926-2', 'A21120', 'D10254', 'SR-01000946685', '(S)-(+)-2-Fluoro-?-methyl-4-biphenylacetic acid', 'SR-01000946685-1', 'Q27104495', '(S)-(+)-2-Fluoro-.alpha.-methyl-4-biphenylacetic acid', ""(2S)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid"", '(S)-2-FLUORO-.ALPHA.-METHYL-4-BIPHENYLACETIC ACID', 'esflurbiprofen', '(S)-Flurbiprofen', '51543-39-6']"	244.089958	3.2460700000000013	missing	mcedrug	pluskal_fda_drugs_5005_D17_id
OUJTZYPIHDYQMC-LJQANCHMSA-N	OUJTZYPIHDYQMC	COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O	COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O	Ambrisentan	['Ambrisentan', '177036-94-1', 'Letairis', 'Volibris', 'BSF-208075', 'LU-208075', 'BSF 208075', '(S)-2-(4,6-Dimethylpyrimidin-2-yloxy)-3-methoxy-3,3-diphenylpropanoic acid', 'LU 208075', '(S)-2-((4,6-Dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid', 'UNII-HW6NV07QEC', 'HW6NV07QEC', 'GSK1325760A', 'GSK-1325760A', 'DTXSID4046282', 'GSK1325760', 'GSK-1325760', 'CHEMBL1111', 'AMBRISENTAN, (+)-', 'DTXCID2026282', '(2s)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid', '(+)-(2S)-2-((4,6-dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid', '(+-)-(2S)-2-((4,6-Dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid', 'AMBRISENTAN (MART.)', 'AMBRISENTAN [MART.]', 'Benzenepropanoic acid, alpha-[(4,6-dimethyl-2-pyrimidinyl)oxy]-beta-methoxy-beta-phenyl-, (alphaS)-', '(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid', 'Ambrisentan [INN]', 'LU208075', '(S)-ambrisentan', '(+)-ambrisentan', '(s)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropionic acid', 'CAS-177036-94-1', 'ambrisentanum', 'Pulmonext', 'Ambrisentan [INN:BAN:JAN]', '(2S)-2-((4,6-Dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid', 'C22H22N2O4', 'NCGC00160662-01', 'Letairis (TN)', 'Volibris (TN)', 'Ambrisentan- Bio-X', 'BSF 208075;LU 208075', 'Ambrisentan (JAN/INN)', 'AMBRISENTAN [MI]', 'AMBRISENTAN [JAN]', 'AMBRISENTAN [VANDF]', 'SCHEMBL3679', 'AMBRISENTAN [WHO-DD]', 'MLS006010218', 'AMBRISENTAN [EMA EPAR]', 'GTPL3951', 'AMBRISENTAN [ORANGE BOOK]', 'C02KX02', 'CHEBI:135949', 'OUJTZYPIHDYQMC-LJQANCHMSA-N', 'EX-A3315', 'Tox21_111967', 'BDBM50146710', 'FD7219', 'MFCD09842330', 's2097', 'AKOS015994540', 'Tox21_111967_1', 'AC-9015', 'CCG-268386', 'CS-0447', 'DB06403', 'DE-0223', 'NCGC00160662-02', 'NCGC00346730-01', 'BA164153', 'HY-13209', 'SMR004701307', 'SW219060-1', 'D07077', 'AB01566890_01', 'EN300-7368573', 'Q410789', 'J-519579', '(?S)-?-[(4,6-Dimethyl-2-pyrimidinyl)oxy]-?-methoxy-?-phenylbenzenepropanoic acid', '(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-di(phenyl)propanoic acid', '(2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy- 3,3-diphenylpropanoic acid', '(S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-diphenyl-propionic acid', 'Ambrisentan', 'Ambrisentan', '177036-94-1']	378.157957	2.834390000000001	both	mcedrug	pluskal_fda_drugs_5005_D17_id
PNCPYILNMDWPEY-QGZVFWFLSA-N	PNCPYILNMDWPEY	CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F	C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F	Silodosin	['Silodosin', '160970-54-7', 'Rapaflo', 'Urief', 'Silodyx', 'Urorec', 'KMD-3213', 'Rapilif', 'Silodal', 'Rapflo', 'KMD 3213', 'KAD 3213', 'KAD-3213', 'UNII-CUZ39LUY82', 'KSO-0400', 'CUZ39LUY82', 'CHEMBL24778', '1-(3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide', 'DTXSID40167045', '1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carboxamide', '1H-Indole-7-carboxamide, 2,3-dihydro-1-(3-hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-', '2,3-Dihydro-1-(3-hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carboxamide', '(R)-1-(3-hydroxypropyl)-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)indoline-7-carboxamide', 'SILODOSIN (MART.)', 'SILODOSIN [MART.]', '(-)-1-(3-Hydroxypropyl)-5-((2R)-2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indole-7-carboxamide', '(-)-1-(3-Hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-di-hydro-1H-indole-7-carboxamide', '1-(3-hydroxypropyl)-5-(2-(2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethylamino)propyl)indoline-7-carboxamide', 'Silodosin [INN]', '2,3-DIHYDRO-1-(3-HYDROXYPROPYL)-5-((2R)-2-((2-(2-(2,2,2-TRIFLUOROETHOXY)PHENOXY)ETHYL)AMINO)PROPYL)-1H-INDOLE-7-CARBOXAMIDE', 'Silodosin [INN:BAN]', 'silodosine', 'silodosinum', 'Silodosina', 'Urief, Rapaflo', '1-(3-Hydroxypropyl)-5-((2R)-2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-2,3-dihydro-1H-indole-7-carboxamide', 'Rapaflo (TN)', 'Silodosin (Rapaflo)', 'Urief (TN)', 'SILODOSIN [JAN]', 'SILODOSIN [MI]', 'SILODOSIN [VANDF]', 'Silodosin (JP17/INN)', 'SILODOSIN [WHO-DD]', 'GTPL493', 'SILODOSIN [EMA EPAR]', 'MLS006010022', 'SCHEMBL136973', 'SILODOSIN [ORANGE BOOK]', 'DTXCID3089536', 'Silodosin, >=98% (HPLC)', 'G04CA04', 'KMD3213', 'CHEBI:135929', 'HMS3715B06', 'HMS3884O21', 'BCP02143', 'BDBM50160154', 'MFCD00930170', 's1613', 'AKOS005145899', 'KAD 3213;KMD 3213', 'BS-1011', 'CCG-221202', 'CS-0284', 'DB06207', 'NCGC00345882-03', '( C)-1-(3-Hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-di-hydro-1H-indole-7-carboxamide', 'AC-22605', 'HY-10122', 'SMR004701206', 'AM20090780', 'I1128', 'SW219765-1', 'D01965', 'EN300-6481367', 'A810210', 'Q411770', 'SR-01000944157', 'Q-102517', 'SR-01000944157-1', 'Z2235802137', '(r)-1-(3-hydroxypropyl)-5-(2-(2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethylamino)propyl)indoline-7-carboxamide', '(R)-5-[2-[[2-[2-(2,2,2-trifluoro-ethoxy)phenoxy]ethyl]amino]propyl]-1-(3-hydroxypropyl)-2,3-dihydro-1H-indole-7-carboxamide', '1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluoro-ethoxy)-phenoxy]-ethylamino}-propyl)-2,3-dihydro-1H-indole-7-carboxylic acid amide', '1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]-ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide', '1-(3-Hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-2,3-dihydro-1H-indole-7-carboxamide; 1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide; (-)-1', 'Silodosin', 'Silodosin', '160970-54-7']	495.234491	1.60154	both	mcedrug	pluskal_fda_drugs_5005_D17_id
VRQVVMDWGGWHTJ-UHFFFAOYSA-N	VRQVVMDWGGWHTJ	COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C	COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C	851-68-3	['851-68-3', 'rac Methotrimeprazine', 'Levopromazine', 'dl-Methotrimeprazine', '2-Methoxy-N,N,beta-trimethyl-10H-phenothiazine-10-propylamine', '3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,.beta.-trimethyl-', 'Phenothiazine, 10-[3-(dimethylamino)-2-methylpropyl]-2-methoxy-', '(+/-)-Methotrimeprazine', '( inverted exclamation markA)-Levomepromazine', 'NSC226516', 'DL-Levomepromazine', 'EINECS 212-706-8', 'Phenothiazine, (-)-', 'Oprea1_611208', '(.+/-.)-Methotrimeprazine', 'CHEMBL22987', 'SCHEMBL6944555', 'DTXSID50859045', 'VRQVVMDWGGWHTJ-UHFFFAOYSA-N', 'AKOS004908120', 'HY-19489', 'MS-24928', 'CS-0015587', 'NS00004047', 'L000851', '10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine', '10-[3-Dimethylamino-2-methyl-propyl]-2-methoxy-phenothiazin', '10H-Phenothiazine-10-propanamine,N,.beta.-trimethyl-, (-)-', '2-Methoxy-N,N,.beta.-trimethyl-10H-phenothiazine-10-propylamine', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,.beta.-trimethyl-, (-)-', '3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethyl-1-propanamine #', '3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine', '(±)-Levomepromazine', '851-68-3', '(±)-Levomepromazine', '851-68-3']	328.160934	3.055950000000002	positive	mcedrug	pluskal_fda_drugs_5005_D17_id
QXWZQTURMXZVHJ-UHFFFAOYSA-N	QXWZQTURMXZVHJ	CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	Selexipag	['Selexipag', '475086-01-2', 'NS-304', 'Uptravi', 'ACT-293987', 'NS 304', 'ACT 293987', '2-(4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)-N-(methylsulfonyl)acetamide', 'UNII-5EXC0E384L', '5EXC0E384L', 'NS-304(Selexipag)', 'ACT293987', 'CHEBI:90844', '2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}-N-(methanesulfonyl)acetamide', 'NS-304;ACT-293987', '2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide', '2-(4-((5,6-Diphenylpyrazin-2-yl)(propan-2-yl)amino)butoxy}-n-(methanesulfonyl)acetamide', '2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)acetamide', '2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}-N-methanesulfonylacetamide', 'Selexipag [USAN:INN]', 'selexipagum', '2-(4-((5,6-DIPHENYLPYRAZIN-2-YL)(PROPAN-2-YL)AMINO)BUTOXY)-N-(METHANESULFONYL)ACETAMIDE', 'Uptravi (TN)', 'Uptravi Titration Pack', 'Selexipag(NS-304)', 'SELEXIPAG [INN]', 'SELEXIPAG [JAN]', 'SELEXIPAG [MI]', 'SELEXIPAG [USAN]', 'SELEXIPAG [WHO-DD]', 'Selexipag (JAN/USAN/INN)', 'SCHEMBL674122', 'CHEMBL238804', 'GTPL7552', 'SELEXIPAG [ORANGE BOOK]', 'B01AC27', 'QXWZQTURMXZVHJ-UHFFFAOYSA-N', 'DTXSID301027959', 'AMY10851', 'BCP09146', 'EX-A7991', 'BDBM50235383', 'MFCD10567093', 's3726', 'AKOS024457572', 'CCG-269668', 'CS-3774', 'DB11362', 'SB17055', '2-{4-[N-(5,6-diphenylpyrazin-2-yl)-N-isopropylamino]butyloxy}-N-(methylsulfonyl)acetamide', 'NCGC00370833-01', 'NCGC00370833-02', 'AC-30209', 'BS-16872', 'HY-14870', 'FT-0776043', 'NS00069732', 'D09994', 'EN300-7378417', 'A857156', 'Q15424759', '2-(4-((5,6-diphenyl-2-pyrazinyl)(isopropyl)amino)butoxy)-n-(methylsulfonyl)acetamide', '2-[4-[[5,6-di(phenyl)pyrazin-2-yl]-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide', '2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)acetamide; 2-[4-[(5,6-Diphenylpyrazin-2-yl)(isopropyl)amino]butoxy]-N-(methylsulfonyl)acetamide; ACT 293987; NS 304; Uptravi;', 'Selexipag', 'Selexipag', '475086-01-2']	496.214427	2.7573500000000024	both	mcedrug	pluskal_fda_drugs_5005_D18_id
YBGZDTIWKVFICR-JLHYYAGUSA-N	YBGZDTIWKVFICR	CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1	CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1	Octinoxate	['Octinoxate', '5466-77-3', '83834-59-7', '2-Ethylhexyl 4-methoxycinnamate', 'Parsol MCX', 'Parsol MOX', 'Parsol', '2-Ethylhexyl-p-methoxycinnamate', '2-Ethylhexyl p-methoxycinnamate', '4-Methoxycinnamic Acid 2-Ethylhexyl Ester', '2-Ethylhexyl trans-4-methoxycinnamate', 'Octyl methoxycinnamate', 'Escalol 557', 'Uvinul MC80', 'Ethylhexyl p-methoxycinnamate', 'Heliopan New', '2-Ethylhexyl 3-(4-methoxyphenyl)acrylate', '(E)-Octinoxate', 'Ethylhexyl methoxycinnamate', 'Uvinul MC 80', 'Ocinoxate', '(E)-2-Ethylhexyl 3-(4-methoxyphenyl)acrylate', 'Eusolex 2292', 'Jeescreen omc', 'Solarom omc', 'Neo heliopan AV', '2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate', 'UNII-4Y5P7MUD51', 'Escalol 557nb', 'Uvinul mc 80n', 'Escalol 557t', 'Uvinul mc 90', '2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester', '4Y5P7MUD51', 'Sunscreen AV', 'Eusolex uv-pearls omc', 'Sun caps 664', 'Octyl p-Methoxycinnamate', 'NSC-26466', 'Octyl 4-methoxycinnamic acid', '2-Ethylhexyl |trans|-4-methoxycinnamate', 'DTXCID905302', 'DTXSID1025302', 'DTXSID9047205', 'CHEBI:88667', 'EC 629-661-9', '2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester, (2E)-', '2-Ethylhexyl methoxycinnamate', 'octylmethoxycinnamate', 'NCGC00160623-01', 'SHADE UVAGUARD COMPONENT OCTINOXATE', 'NSC 26466', 'OCTINOXATE COMPONENT OF SHADE UVAGUARD', 'OCTINOXATE (MART.)', 'OCTINOXATE [MART.]', 'OCTINOXATE (USP-RS)', 'OCTINOXATE [USP-RS]', 'Octinoxate [USAN]', 'Parsol mcx-sa', 'OCTINOXATE (USP MONOGRAPH)', 'OCTINOXATE [USP MONOGRAPH]', 'CAS-5466-77-3', 'octyl-methoxycinnamate', '(E)-Octyl methoxycinnamate', 'octinoxato', 'octinoxatum', 'Foundation', 'CalciumRepair', 'ExpressionMarine', 'Healthy Makeup', 'RetinC', 'sunscreen sprays', 'Anti AgingStar', 'VitaK', 'Alix Avien', 'octinoxate powder', 'RegemarineExtreme', 'HydromarineExtreme', 'Silky FinishFluid', 'La Creme Plus', 'Octinoxate 6%', 'SeborrheicPurifying', 'Beyond ColorLipcolor', 'Octinoxate 6.0%', 'Surf Bay Lip Balm', 'ultra color absolute', 'LBelSupremacie Teint', 'Parsol (TN)', 'Beautiful Eyes Cream', 'Bebak Sun Protection', 'Hyaluronic FillerSerum', 'Premium Age Protector', 'The Healthy Foundation', 'UvinulT MC 80 N', '2-ethylhexyl 3-(4-methoxyphenyl)-2-propenoate', 'PERFECT BUSTBODY', 'Long Last Makeup 00', 'Long Last Makeup 01', 'Long Last Makeup 03', 'Long Last Makeup 05', 'Neo heliopan, type AV', 'UV Shield SPF 42', 'Garnier Skin Active BB', 'Octinoxate (USP/INN)', 'ethylhexl methoxycinnamate', 'DR. IASO', 'Flormar BB BB01 Fair', 'OCTINOXATE [INN]', 'Optimal Tinted Complexion', 'Flormar BB BB03 Light', 'OCTINOXATE [HSDB]', 'UV MILD SUN BLOCK', 'Alix AvienVegan CC Cream', 'Camouflage Concealer Cream', 'Intervene Makeup SPF 15', 'OCTINOXATE [VANDF]', 'Detoxifying Day Cream Rich', 'Beyond ColorLip Conditioner', 'Satin SatisfactionLip Color', 'Ultra Color RichCool Bliss', '2-Power Fabric SPF 25', 'All Hours Primer SPF 18', 'Cover Cream. Sun protection', 'CRYSTAL MIRACLE MULTI', 'OCTINOXATE [WHO-DD]', 'SCHEMBL15609', 'Beyond ColorPlumping Lipcolor', 'Healthy MakeupLip Conditioner', 'Skin Recovery Face SPF 15', 'Detoxifying Day Cream Regular', 'Flormar CC 02 Anti Redness', 'Flormar CC 04 Anti Fatigue', 'MLS004773966', 'Flormar BB BB02 Fair Light', 'Kroger Dark Tanning OilSPF 4', 'MACSELECT TINT SPF 15', '2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate', 'Flormar Mattifying BB 01 Fair', 'SELECTSPF 15 FOUNDATION', 'CHEMBL1200608', 'DTXCID0028119', 'Ethylhexyl Methoxycinnamate cream', 'OCTINOXATE [ORANGE BOOK]', 'TREATMENT LIPSHINESPF 15', 'Alix AvienVegan Matte Foundation', 'Flormar Mattifying BB 03 Light', 'HY-B1234A', 'Rimmel BB Cream Beauty BalmDark', 'Tanning Sunscreen SPF 4Daylogic', 'Top Secrets BB Primer SPF 25', '3-(4-Methoxyphenyl)-2-propenoic acid 2-ethylhexyl ester', 'D02BA02', 'Balm with Natural Butters SPF15', 'Rimmel BB Cream Beauty BalmLight', 'Flormar CC 03 Anti Dark Circles', 'Pretty by Flormar BB 001 Light', 'Rimmel BB Cream Beauty BalmMedium', 'Ultra Color RichMoisture Seduction', '4-Methoxycinnamic Acid Octyl Ester', 'Bain de SoleilOrange Gelee SPF 4', 'FIRMING AND MOISTURIZINGBODY', 'Maquillaje Liquido Maxima Cobertura', 'MINERALIZE FOUNDATIONSPF 15', 'OCTYL METHOXYCINNAMATE [MI]', 'STUDIO MOISTURE TINTSPF 15', 'HY-B1234', 'NSC26466', 'TRACELESSSKIN RESPONSIVE TINT', 'Beyond ColorPlumping Lip Conditioner', 'Intervene Makeup SPF 15 Soft Sand', 'p-Methoxyzimtsaure-2-ethylhexylester', 'Tox21_111942', 'Tox21_201327', 'Tox21_302576', 'Intervene Makeup SPF 15 Soft Beige', 'Intervene Makeup SPF 15 Soft Cocoa', 'Intervene Makeup SPF 15 Soft Honey', 'Intervene Makeup SPF 15 Soft Shell', 'Intervene Makeup SPF 15 Soft Toast', 'Intervene Makeup SPF 15 Soft Wheat', 'Mattifying Facial SPF 15 Oily Skin', 'MFCD00072582', 's5320', 'Flormar Mattifying BB 02 Fair Light', 'OCTYL METHOXYCINNAMATE [VANDF]', 'AKOS015838519', 'Intervene Makeup SPF 15 Soft Bisque', 'Intervene Makeup SPF 15 Soft Bronze', 'Intervene Makeup SPF 15 Soft Toffee', 'MOISTURE RICH FOUNDATIONSPF 15', 'Tox21_111942_1', '2-Ethylhexyl 4-methoxycinnamate, 98%', 'CCG-267384', 'CS-4732', 'DB09496', 'Rimmel BB Cream Beauty BalmVery Light', 'ETHYLHEXYL METHOXYCI NNAMATE Cream', 'Intervene Makeup SPF 15 Soft Sunbeige', 'Long Last Make UP 02 (Neo Heliopan)', 'MACHYPER REAL SPF 15 FOUNDATION', '2-Ethylhexyl (trans)-4-methoxycinnamate', 'FACE IT AQUA TINTED32800420', 'FACE IT AQUA TINTED32800421', 'Flormar Smooth Touch Foundation 10 Sand', 'Intervene Makeup SPF 15 Soft Porcelain', 'NARS AFTERGLOW LIP BALM CLEAN CUT', 'NCGC00160623-02', 'NCGC00160623-03', 'NCGC00160623-04', 'NCGC00181309-01', 'NCGC00256897-01', 'NCGC00258879-01', 'AS-11708', 'ETHYLHEXYL METHOXYCINNAMATE [INCI]', 'Flormar Smooth Touch Foundation 04 Ivory', 'Flormar Smooth Touch Foundation 06 Beige', 'Flormar Smooth Touch Foundation 11 Honey', 'Flormar Smooth Touch Foundation 12 Amber', 'Garnier Skin Renew Miracle Skin Perfector', 'GR LONGSTAY Matte Face Powder SPF 15', 'High Protection Sun Air Spray SPF50 PA', 'Hydrating Facial Cream SPF 15 Dry Skin', 'Hydrating Facial SPF 15 Mix Normal Skin', 'Pretty by Flormar BB 005 Natural Beige', 'SHISEIDO PROTECTIVE LIP CONDITIONER', 'SMR001550370', 'TONYMOLY KISS KISS LIP ESSENCE BALM', 'CAS-83834-59-7', 'Flormar Smooth Touch Foundation 13 Caramel', 'FUTURIST AGE RESISTING MAKEUPSPF 15', 'MICRO RETOUCHINGBLUR COMPACT SPF 50', 'TOM FORD TRACELESS FOUNDATIONSPF 15', '2-Ethylhexyl trans-4-methoxycinnamate, 98%', '2-ETHYLHEXYL-TRANS-4-METHOXYCINNAMATE', '4-METHOXYCINNAMICACID2-ETHYLHEXYLESTER', 'BENEFIANCE PROTECTIVE HAND REVITALIZER', 'CS-0031468', 'ETHYLHEXYL P-METHOXYCINNAMATE [VANDF]', 'M1082', 'NS00013675', 'True Color Flawless Liquid Foundation SPF15', '(E)-2-Ethylhexyl3-(4-methoxyphenyl)acrylate', 'Ceramide Time Complex Moisture Cream SPF 15', 'DOUBLE MATTEOIL CONTROL MAKEUP SPF 15', 'Dr. C. Tuna Sun 6 SPF Tan and Care Carrot', 'ESIKAHydrated Face Makeup Foundation SPF 15', 'Flormar Smooth Touch Foundation 01 Porcelain', 'Skin Caviar Foundation Sunscreen SPF 15-Buff', 'True Color Ideal Nude Matte Foundation SPF20', 'D05225', 'D95744', 'Flormar Perfect Coverage Foundation 115 Toffee', 'Flormar Smooth Touch Foundation 03 Light Ivory', 'Flormar Smooth Touch Foundation 05 Soft Beige', 'Skin Caviar Foundation Sunscreen SPF 15-Mocha', 'Skin Caviar Foundation Sunscreen SPF 15-Peche', 'Skin Caviar Foundation Sunscreen SPF 15-Petal', 'VIRTUAL SKINSUPER NATURAL FINISH SPF 10', 'Flormar Smooth Touch Foundation 09 Golden Beige', 'Flormar Smooth Touch Foundation 14 Dark Caramel', 'P-METHOXYCINNAMIC ACID 2-ETHYLHEXYL ESTER', 'Pretty by Flormar Cover up Foundation 004 Ivory', 'Pretty by Flormar Cover up Foundation 006 Beige', 'Pretty by Flormar Cover up Foundation 010 Sand', 'Pretty by Flormar Cover up Foundation 011 Honey', 'Pretty by Flormar Cover up Foundation 012 Amber', 'A840663', 'CLE DE PEAU BEAUTE RADIANT FOUNDATIONBEIGE', 'CLE DE PEAU BEAUTE RADIANT FOUNDATIONIVORY', 'CLE DE PEAU BEAUTE RADIANT FOUNDATIONMOCHA', 'CLE DE PEAU BEAUTE RADIANT FOUNDATIONOCHER', 'EN300-22794950', 'Flawless Finish Bare Perfection Makeup SPF 8 Buff', 'Flawless Finish Bare Perfection Makeup SPF 8 Fawn', 'Flormar Smooth Touch Foundation 02 Pink Porcelain', 'Flormar Smooth Touch Foundation 07 Golden Neutral', 'MICRO RETOUCHINGN203 NATURAL BEIGE SPF50', 'Pretty by Flormar Mattifying Foundation 004 Ivory', 'Pretty by Flormar Mattifying Foundation 006 Beige', 'Pretty by Flormar Mattifying Foundation 010 Sand', 'Pretty by Flormar Mattifying Foundation 011 Honey', 'Pretty by Flormar Mattifying Foundation 012 Amber', 'Pretty by Flormar Weigthless Foundation 004 Ivory', 'Pretty by Flormar Weigthless Foundation 006 Beige', 'Pretty by Flormar Weigthless Foundation 010 Sand', 'Pretty by Flormar Weigthless Foundation 011 Honey', 'Pretty by Flormar Weigthless Foundation 012 Amber', 'Q739648', 'SHISEIDO REVITALESSENCE SKIN GLOW FOUNDATION', 'SR-01000883955', 'SUGAR SPICE LIP TREATMENT SUNSCREEN SPF 15', '2-Ethylhexyl 4-methoxycinnamate, analytical standard', 'Flawless Finish Bare Perfection Makeup SPF 8 Beige', 'Flawless Finish Bare Perfection Makeup SPF 8 Bisque', 'Flawless Finish Bare Perfection Makeup SPF 8 Cameo', 'Flawless Finish Bare Perfection Makeup SPF 8 Cream', 'Flawless Finish Bare Perfection Makeup SPF 8 Honey', 'Flawless Finish Bare Perfection Makeup SPF 8 Ivory', 'Flawless Finish Bare Perfection Makeup SPF 8 Mocha', 'Flormar Perfect Coverage Foundation 118 Dark Brown', 'Fresh Mint Moisturizing Sunscreen Lip Balm SPF 15', 'MINERALIZESATIN FOUNDATION SPF 15 FOUNDATION', 'Pretty by Flormar Cover up Foundation 007 Neutral', 'Pretty by Flormar Cover up Foundation 013 Caramel', 'Pretty by Flormar Mattifying Foundation 007 Neutral', 'Pretty by Flormar Mattifying Foundation 013 Caramel', 'Pretty by Flormar Weigthless Foundation 007 Neutral', 'Pretty by Flormar Weigthless Foundation 013 Caramel', 'Protective Makeup SPF 15 with Edelwess Stem Cells', 'RAIN AND SHINE LIPTINTWITH SPF 10 SUNSCREEN', 'Skin Caviar Foundation Sunscreen SPF 15-Pure Ivory', 'Skin Caviar Foundation Sunscreen SPF 15-Soft Ivory', 'Skin Caviar Foundation Sunscreen SPF 15-Warm Beige', 'Skin Caviar Foundation Sunscreen SPF 15-Warm Ivory', 'Skin Caviar Foundation Sunscreen SPF 15-Warm Linen', 'SR-01000883955-1', 'Sweet Berry Moisturizing Sunscreen Lip Balm SPF 15', 'Flawless Finish Bare Perfection Makeup SPF 8 Camellia', 'Flormar Perfect Coverage Foundation 117 Dark Caramel', 'Pretty by Flormar Cover up Foundation 001 Porcelain', 'Pretty by Flormar Cover up Foundation 005 Soft Beige', 'Pretty by Flormar Mattifying Foundation 001 Porcelain', 'Pretty by Flormar Weigthless Foundation 001Porcelain', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION E', 'Skin Caviar Foundation Sunscreen SPF 15-Creme Peche', 'Skin Caviar Foundation Sunscreen SPF 15-Golden Beige', 'Skin Caviar Foundation Sunscreen SPF 15-Honey Beige', 'Skin Caviar Foundation Sunscreen SPF 15-Soleil Peche', 'Skin Caviar Foundation Sunscreen SPF 15-Tender Ivory', 'True Color Flawless Cream To Powder Foundation SPF15', '3-(4-Methoxy-phenyl)-acrylic acid 2-ethyl-hexyl ester', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONB10', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONB20', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONB30', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONBF20', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONI10', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONO10', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONO20', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONO30', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONO40', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONO50', 'CLE DE PEAU BEAUTE REFINING FLUID FOUNDATIONO60', 'ESIKA PRO PERFECT MATCH VOLUMEN(CEREZA SEXY)-PINK', 'ESIKA PRO PERFECT MATCH VOLUMEN(FRESA ENERGY)-RED', 'ESIKA PRO PERFECT MATCH VOLUMEN(ROJO PASION)-RED', 'ESIKA PRO PERFECT MATCH VOLUMEN(ROJO RADIANT)-RED', 'ESIKA PRO PERFECT MATCH VOLUMEN(ROSA DESEO)-RED', 'ESIKA PRO PERFECT MATCH VOLUMEN(ROSA GOLOSA)-PINK', 'ESIKA PRO PERFECT MATCH VOLUMEN(ROSE BLOOM)-RED', 'ESIKA PRO PERFECT MATCH VOLUMEN(VINO SUBLIME)-RED', 'La Prairie Concealer-Foundation Sunscreen SPF 15 MOCHA', 'La Prairie Concealer-Foundation Sunscreen SPF 15 PETALE', 'Pretty by Flormar Cover up Foundation 003 Light Ivory', 'Pretty by Flormar Cover up Foundation 009 Golden Beige', 'Pretty by Flormar Cover up Foundation 014 Dark Caramel', 'Pretty by Flormar Mattifying Foundation 003 Light Ivory', 'Pretty by Flormar Mattifying Foundation 005 Soft Beige', 'Pretty by Flormar Weigthless Foundation 003 Light Ivory', 'Pretty by Flormar Weigthless Foundation 005 Soft Beige', 'SHISEIDO THE SKINCARE PROTECTIVE LIP CONDITIONER', 'Skin Caviar Concealer-Foundation Sunscreen SPF 15 PECHE', 'ESIKA PRO PERFECT MATCH VOLUMEN(BURGUNDY VITAL)-RED', 'ESIKA PRO PERFECT MATCH VOLUMEN(CAFE MISTERIO)-BROWN', 'ESIKA PRO PERFECT MATCH VOLUMEN(CAFE PARISO)-BROWN', 'ESIKA PRO PERFECT MATCH VOLUMEN(CORAL SEDUCTOR)-PINK', 'ESIKA PRO PERFECT MATCH VOLUMEN(DURAZNO AMOR)-ORANGE', 'ESIKA PRO PERFECT MATCH VOLUMEN(FRESA TENTACION)-RED', 'ESIKA PRO PERFECT MATCH VOLUMEN(FUCSIA SENSUAL)-PINK', 'Flawless Finish Bare Perfection Makeup SPF 8 Honey Beige', 'Flawless Finish Bare Perfection Makeup SPF 8 Perfect Beige', 'Flawless Finish Bare Perfection Makeup SPF 8 Toasty Beige', 'Flawless Finish Bare Perfection Makeup SPF 8 Vanilla Shell', 'Flawless Finish Bare Perfection Makeup SPF 8 Warm Bronze', 'Flawless Finish Bare Perfection Makeup SPF 8 Warm Mahogany', 'Flawless Finish Bare Perfection Makeup SPF 8 Warm Sunbeige', 'GR TOTAL COVER 2 in 1 Foundation and Concealer SPF 15', 'Intervene Makeup Broad Spectrum Sunscreen SPF 15 Soft Tan', 'LBEL REPLENISHING FOUNDATION SPF 14(CLAIRE 1)-BEIGE', 'LBEL REPLENISHING FOUNDATION SPF 14(CLAIRE 2)-BEIGE', 'LBEL REPLENISHING FOUNDATION SPF 14(CLAIRE 3)-BEIGE', 'LBEL REPLENISHING FOUNDATION SPF 14(CLAIRE 4)-BEIGE', 'Pretty by Flormar Cover up Foundation 002 Pink Porcelain', 'Pretty by Flormar Mattifying Foundation 002 Pink Porcelain', 'Pretty by Flormar Mattifying Foundation 009 Golden Beige', 'Pretty by Flormar Mattifying Foundation 014 Dark Caramel', 'Pretty by Flormar Weigthless Foundation 002 Pink Porcelain', 'Pretty by Flormar Weigthless Foundation 009 Golden Beige', 'Pretty by Flormar Weigthless Foundation 014 Dark Caramel', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION ERose 2', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION ERose 3', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION ERose 4', 'Skin Caviar Foundation Sunscreen SPF 15-Porcelaine Blush', 'Teint Miracle Octinoxate Sunscreen Broad Spectrum SPF 15', 'CY HYDRAFULL LABIAL HIDRATANTE FULL COLOR FPS 15Apple/Red', 'CY HYDRAFULL LABIAL HIDRATANTE FULL COLOR FPS 15Grape/Red', 'CY HYDRAFULL LABIAL HIDRATANTE FULL COLOR FPS 15Red/Red', 'CY HYDRAFULL LABIAL HIDRATANTE FULL COLOR FPS 15Rose/Red', 'ESIKA PRO PERFECT MATCH VOLUMEN(PIMIENTA CALIENTE)-BROWN', 'ESIKA PRO PERFECT MATCH VOLUMEN(VINO CALIENTE)-PURPLE', 'Flawless Finish Bare Perfection Makeup SPF 8 Warm Cappuccino', 'Flormar Lip Moisturizer Orange Sunscreen Broad Spectrum SPF 15', 'Giorgio Armani Maestro Summer Broad Spectrum SPF 15 Sunscreen', 'Intervene Makeup Broad Spectrum Sunscreen SPF 15 Soft Cameo', 'Intervene Makeup Broad Spectrum Sunscreen SPF 15 Soft Cognac', 'Intervene Makeup Broad Spectrum Sunscreen SPF 15 Soft Cream', 'La Prairie Concealer-Foundation Sunscreen SPF 15 CREME PECHE', 'La Prairie Concealer-Foundation Sunscreen SPF 15 GOLDEN BEIGE', 'La Prairie Concealer-Foundation Sunscreen SPF 15 SATIN NUDE', 'La Prairie Concealer-Foundation Sunscreen SPF 15 SOFT IVORY', 'La Prairie Concealer-Foundation Sunscreen SPF 15 WARM LINEN', 'La Prairie Concealer-Foundation Sunscreen SPF 15-ALMOND BEIGE', 'La Prairie Concealer-Foundation Sunscreen SPF 15-HONEY BEIGE', 'Laura mercier flawless skin repair Day Broad Spectrum SPF 15', 'LBEL FILLING EFFECT FOUNDATION SPF 10(CLAIRE 1)-BEIGE', 'LBEL FILLING EFFECT FOUNDATION SPF 10(CLAIRE 2)-BEIGE', 'LBEL FILLING EFFECT FOUNDATION SPF 10(CLAIRE 3)-BEIGE', 'LBEL FILLING EFFECT FOUNDATION SPF 10(CLAIRE 4)-BEIGE', 'LBEL FILLING EFFECT FOUNDATION SPF 10(OBSCURE 8)-BROWN', 'LBEL FILLING EFFECT FOUNDATION SPF 10(OBSCURE 9)-BROWN', 'LBEL REPLENISHING FOUNDATION SPF 14(OBSCURE 8)-BROWN', 'LBEL REPLENISHING FOUNDATION SPF 14(OBSCURE 9)-BROWN', 'Octinoxate, pharmaceutical secondary standard; traceable to USP', 'Octinoxate, United States Pharmacopeia (USP) Reference Standard', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION EGolden 1', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION EGolden 2', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION EGolden 3', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION EGolden 4', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION ENeutral 1', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION ENeutral 2', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION ENeutral 3', 'SHISEIDO FUTURE LX TOTAL RADIANCE FOUNDATION ENeutral 4', 'CY HYDRAFULL LABIAL HIDRATANTE FULL COLOR FPS 15Chocolate/Brown', 'CY HYDRAFULL LABIAL HIDRATANTE FULL COLOR FPS 15Fucsia/Red', 'CY HYDRAFULL LABIAL HIDRATANTE FULL COLOR FPS 15Marsala/Red', 'CY HYDRAFULL LABIAL HIDRATANTE FULL COLOR FPS 15Rose Nude/Red', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (CARMINE)-RED', 'Flormar Lip Moisturizer Apple Sunscreen Stick Broad Spectrum SPF 15', 'Flormar Lip Moisturizer Strawberry Sunscreen Broad Spectrum SPF 15', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP01 Rose', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP16 Beige', 'Giorgio Armani My Armani to go essence in foundation cushion SPF 23', 'Lancome Paris Renergie Lift Makeup Broad Spectrum SPF 26 Sunscreen', 'LBEL EFFET PARFAIT filling effect foundation SPF 10-CLAIRE 1', 'LBEL EFFET PARFAIT filling effect foundation SPF 10-CLAIRE 2', 'LBEL EFFET PARFAIT filling effect foundation SPF 10-CLAIRE 3', 'LBEL EFFET PARFAIT filling effect foundation SPF 10-CLAIRE 4', 'LBEL EFFET PARFAIT filling effect foundation SPF 10-OBSCURE 8', 'LBEL EFFET PARFAIT filling effect foundation SPF 10-OBSCURE 9', 'Loreal Paris Infallible Longwear Shaping Stick Foundation SPF 27', 'LOreal Paris Infallible ProGlow Broad Spectrum SPF 15 Sunscreen', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Calico', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Ebony', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Honey', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Latte', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Toffee', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Wheat', 'Skin Caviar Concealer-Foundation Sunscreen SPF 15 PORCELAINE BLUSH', 'Skin Caviar Concealer-Foundation Sunscreen SPF 15 TENDER IVORY', '2-PROPENOIC ACID, 3-(4-METHOXYPHENYL)-, 2-ETHYLHEXYL ESTER, (E)-', 'celesty colors special edition with ALIX AVIENANTI-AGING FOUNDATION', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (BELLE NUDE)-BEIGE', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (BOURGOGNE VIF)-PINK', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (FUCSIA DESIR)-BROWN', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (GENUINE ROUGE)-RED', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (MALBEC)-BROWN', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (MYSTIC ROSE)-PINK', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (ROMANCE)-PINK', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (ROSE CHAMPAGNE)-PINK', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (ROSE DAMOUR)-PINK', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (ROSE TENTATION)-PINK', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (ROUGE GRANDIOSE)-RED', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (ROUGE RUBI)-RED', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (SOBRIETE)-BROWN', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (VIN CHIC)-BROWN', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(AMBAR)-BROWN', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(CEREZA)-RED', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(FRESA)-RED', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(MELON)-PINK', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(ROSA)-RED', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(RUBI)-RED', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(VINO)-BROWN', 'Ethylhexyl Methoxycinnamate, Butyl Methoxydibenzoylmethane, Benzophenone3', 'flormar BB Sheer Tinted Beauty Sunscreen Broad Spectrum SPF 15 01 Light', 'Flormar Lip Moisturizer Cream Carmel Sunscreen Broad Spectrum SPF 15', 'Flormar Lip Moisturizer Watermelon Sunscreen Stick Broad Spectrum SPF 15', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP04 Rich Beige', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP07 Nude Beige', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP10 Classic Beige', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP13 Nude Ivory', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP19 Natural Beige', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP21 Soft Beige', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP27 Capuccino', 'FLORMAR REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP30 Caramel', 'flormar REBORN BB SUNSCREEN BROAD SPECTRUM SPF 30 CP33 Chocolate', 'Lancome Paris Teint Idole Ultra 24H Makeup Broad Spectrum SPF 15 Sunscreen', 'Maybelline New York Fit Me Foundation Dewy Plus Smooth SPF 18 Sunscreen', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Calico', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Chestnut', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Ebony', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Hazelnut', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Honey', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Latte', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Mocha', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Toffee', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Warm Sand', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Wheat', 'No7 Protect and Perfect Foundation Sunscreen Broad Spectrum SPF 15 Calico', 'No7 Protect and Perfect Foundation Sunscreen Broad Spectrum SPF 15 Ebony', 'No7 Protect and Perfect Foundation Sunscreen Broad Spectrum SPF 15 Mocha', 'No7 Protect and Perfect Foundation Sunscreen Broad Spectrum SPF 15 Wheat', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Chestnut', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Cool Beige', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Cool Ivory', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Cool Vanilla', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Deeply Beige', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Warm Beige', 'No7 Stay Perfect Foundation Sunscreen Broad Spectrum SPF 15 Warm Ivory', 'Octinoxate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Purminerals 4-in-1 14-Hour Wear Foundation Broad Spectrum SPF 15 (DEEP)', 'Purminerals 4-in-1 14-Hour Wear Foundation Broad Spectrum SPF 15 (LIGHT)', 'Purminerals 4-in-1 14-Hour Wear Foundation Broad Spectrum SPF 15 (TAN)', 'RESILIENCE LIFTFIRMING SCULPTING FACE AND NECK SPF15 FOR DRY SKIN', 'Teint Idole Ultra 24H Makeup Octinoxate Sunscreen Broad Spectrum SPF 15', '2-Ethylhexyl trans-4-methoxycinnamate, 98%, contains 500-1000 ppm BHT as stabilizer', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (CORAL MAXIMUM)-ORANGE', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (FUCSIA PASSION)-PURPLE', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (FUCSIA SPLENDIDE)-PINK', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (MARRON ILIMITEE)-BROWN', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (ROUGE PROVOCATION)-RED', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (SALMON ESSENTIAL)-ORANGE', 'EFFET PARFAIT ROUGE AMPLIFIERAMPLIFYING SPF 15 (VIOLET VELVET)-PURPLE', 'Esika PRO HD COLOR MATTE HIGH DEFINITION COLOR SPF 20FRAMBUESA GLAM MATE-RED', 'Esika PRO HD COLOR MATTE HIGH DEFINITION COLOR SPF 20FRESA PROFUNDO MATE-RED', 'Esika PRO HD COLOR MATTE HIGH DEFINITION COLOR SPF 20FUCSIA GALA MATE-PURPLE', 'Esika PRO HD COLOR MATTE HIGH DEFINITION COLOR SPF 20FUCSIA PINK MATE-PURPLE', 'Esika PRO HD COLOR MATTE HIGH DEFINITION COLOR SPF 20FUCSIA VIBRANTE MATE-PURPLE', 'Esika PRO HD COLOR MATTE HIGH DEFINITION COLOR SPF 20PIMIENTA CALIENTE MATE-BROWN', 'Esika PRO HD COLOR MATTE HIGH DEFINITION COLOR SPF 20ROJO PASION MATE-RED', 'Esika PRO HD COLOR MATTE HIGH DEFINITION COLOR SPF 20ROSA DESEO MATE-PINK', 'Esika PRO HD COLOR MATTE HIGH DEFINITION COLOR SPF 20ROSA VIVA MATE-PINK', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20CORAL ENSUENO-RED', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20FUCSIA DELIRIO-PINK', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20FUCSIA SUBLIME-PINK', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20FUCSIA TENTACION-PINK', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20FUCSIA VIBRANTE-PINK', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20MARRON BAMBU-BROWN', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20MARRON FANATIC-BROWN', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20MARRON HAVANA-BROWN', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20NATURAL DUNE-BEIGE', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20NUDE Cream-BEIGE', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20NUDE MOCCHA-BEIGE', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20NUDE ROSE-BEIGE', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20PIMIENTA CALIENTE-RED', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20ROJO FIESTA-RED', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20ROJO GLAM-RED', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20ROJO PASION-RED', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20ROSA FIORELLE-PINK', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20ROSA VIVA-PINK', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20VINO CAUTIVANTE-PURPLE', 'Esika PRO HD LONGWEAR LONG-LASTING HIGH-DEFINITION COLOR SPF 20VINO DESEO-PURPLE', 'ESIKA PRO MULTI-GLOSS DUAL WITH TRIPLE GLOSS EFFECT SPF 15(CEREZA)-PINK', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(CHAMPAGE)-BEIGE', 'ESIKA PRO MULTI-GLOSS DUAL WITH TRIPLE GLOSS EFFECT SPF 15(CHAMPAGNE)-BEIGE', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(COBRE)-ORANGE', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(DIAMANTE ROSA)-PINK', 'ESIKA PRO MULTI-GLOSS DUAL WITH TRIPLE GLOSS EFFECT SPF 15(FRESA)-PINK', 'ESIKA PRO MULTI-GLOSS DUAL WITH TRIPLE GLOSS EFFECT SPF 15(FUCSIA)-PINK', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(FUCSIA)-PURPLE', 'ESIKA PRO MULTI-GLOSS DUAL WITH TRIPLE GLOSS EFFECT SPF 15(MELON)-ORANGE', 'ESIKA PRO MULTI-GLOSS Dual with triple gloss effect SPF 15(PIMIENTA CALIENTE)-BROWN', 'ESIKA PRO MULTI-GLOSS DUAL WITH TRIPLE GLOSS EFFECT SPF 15(PIMIENTA CALIENTE)-PINK', 'ESIKA PRO MULTI-GLOSS DUAL WITH TRIPLE GLOSS EFFECT SPF 15(ROSA)-PINK', 'ESIKA PRO MULTI-GLOSS DUAL WITH TRIPLE GLOSS EFFECT SPF 15(RUBI)-PINK', 'ESIKA PRO MULTI-GLOSS DUAL WITH TRIPLE GLOSS EFFECT SPF 15(VINO)-BEIGE', 'flormar BB Sheer Tinted Beauty Sunscreen Broad Spectrum SPF 15 05 Neutral Beige', 'flormar BB Sheer Tinted Beauty Sunscreen Broad Spectrum SPF 15 06 Warm Beige', 'flormar CC Magical Color Effect Color Correcting Cream Sunscreen Broad Spectrum SPF 15 CC02', 'flormar CC Magical Color Effect Color Correcting Cream Sunscreen Broad Spectrum SPF 15 CC03', 'flormar CC Magical Color Effect Color Correcting Cream Sunscreen Broad Spectrum SPF 15 CC04', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 101 Pastelle', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 102 Soft Beige', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 103 Creamy Beige', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 104 Vanille Eclat', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 105 Porcelain Ivory', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 106 Classic Ivory', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 107 Natural Ivory', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 108 Honey', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 114 Light Beige', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 116 Deep Tan', 'flormar PERFECT COVERAGE FOUNDATION SUNSCREEN BROAD SPECTRUM SPF 15 119 Cocoa', 'flormar PRETTY Ideal Balance Foundation Sunscreen Broad Spectrum SPF 15 P101 Porcelain', 'flormar REBORN DOUBLE RADIANCE PRIMER HIGHLIGHTER SUNSCREEN BROAD SPECTRUM SPF 10', 'Giorgio Armani Power Fabric Long Wear High Cover Foundation Broad Spectrum SPF 25 Sunscreen', 'Giorgio Armani Power Fabric Plus Weightless Matte Foundation Broad Spectrum SPF 25 Sunscreen', 'Maybelline New York Master Prime By Face Studio Primer Broad Spectrum SPF 30 Sunscreen', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Cool Beige', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Cool Honey', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Cool Ivory', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Cool Vanilla', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Deeply Beige', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Deeply Honey', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Warm Beige', 'No7 Lift and Luminate Foundation Sunscreen Broad Spectrum SPF 15 Warm Ivory', 'No7 Protect and Perfect Foundation Sunscreen Broad Spectrum SPF 15 Cool Beige', 'No7 Protect and Perfect Foundation Sunscreen Broad Spectrum SPF 15 Cool Ivory', 'No7 Protect and Perfect Foundation Sunscreen Broad Spectrum SPF 15 Cool Vanilla', 'No7 Protect and Perfect Foundation Sunscreen Broad Spectrum SPF 15 Deeply Beige', 'No7 Protect and Perfect Foundation Sunscreen Broad Spectrum SPF 15 Deeply Honey', 'Purminerals 4-in-1 14-Hour Wear Foundation Broad Spectrum SPF 15 (DEEPER)', 'Purminerals 4-in-1 14-Hour Wear Foundation Broad Spectrum SPF 15 (GOLDEN DARK)', 'Purminerals 4-in-1 14-Hour Wear Foundation Broad Spectrum SPF 15 (LIGHT TAN)', 'DIORSKIN NUDE AIR Nude Healthy Glow Ultra-Fluid Serum Foundation with Sunscreen Broad Spectrum SPF25', 'DIORSKIN NUDE AIR Nude Healthy Glow Ultra-Fluid Serum Foundation with Sunscreen Broad Spectrum SPF25020 Light Beige', 'DIORSKIN NUDE AIR Nude Healthy Glow Ultra-Fluid Serum Foundation with Sunscreen Broad Spectrum SPF25021 Linen', 'DIORSKIN NUDE AIR Nude Healthy Glow Ultra-Fluid Serum Foundation with Sunscreen Broad Spectrum SPF25023 Peach', 'DIORSKIN NUDE AIR Nude Healthy Glow Ultra-Fluid Serum Foundation with Sunscreen Broad Spectrum SPF25040 Honey Beige', 'DIORSKIN NUDE AIR Nude Healthy Glow Ultra-Fluid Serum Foundation with Sunscreen Broad Spectrum SPF25050 Dark Beige', 'DIORSKIN NUDE AIR Nude Healthy Glow Ultra-Fluid Serum Foundation with Sunscreen Broad Spectrum SPF25060 Mocha', 'DIORSKIN NUDE AIR Nude Healthy Glow Ultra-Fluid Serum Foundation with Sunscreen Broad Spectrum SPF25Ivory 010', 'flormar BB Matte Effect Sheer Tinted Beauty Cream Sunscreen Broad Spectrum SPF 15 LF51 Light', 'Lancome Paris Absolue Bx Makeup Broad Spectrum SPF 18 Sunscreen Absolute Replenishing Radiant Makeup Normal to Dry Skin', 'Lancome Paris Skin Feels Good Broad Spectrum SPF 23 Sunscreen Hydrating Skin Tint Healthy Glow', 'Maybelline New York Instant Age Rewind Eraser Treatment Makeup Broad Spectrum SPF 18 Sunscreen', 'OCTYL METHOXYCINNAMATE 7.5%, OCTINOXATE, Octyl Methoxycinnamate, Octyl Methoxycinnamate (2-ethylhexyl trans-4-methoxycinnamate)', 'Yves Saint Laurent Le Teint Touche Eclat Illuminating Foundation Broad Spectrum SPF 19 Sunscreen', 'Yves Saint Laurent Touche Eclat All in One Glow Instant Complexion Enhancer Broad Spectrum SPF 23 Sunscreen', 'Octinoxate', 'Octinoxate', '5466-77-3']	290.188195	3.9508800000000033	missing	mcedrug	pluskal_fda_drugs_5005_D18_id
SGUAFYQXFOLMHL-UHFFFAOYSA-N	SGUAFYQXFOLMHL	CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1	CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1	labetalol	['labetalol', '36894-69-6', 'Labetolol', 'Albetol', 'Ibidomide', 'Labetalolum', 'Normodyne', 'Trandate', '2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamide', 'Labetalolum [INN-Latin]', 'AH 5158', '5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide', 'HSDB 6537', 'EINECS 253-258-3', '2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide', 'Labetalol (INN)', '3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol', 'AH-5158A FREE BASE', 'CHEBI:6343', 'UNII-R5H8897N95', 'SCH-15719W FREE BASE', '2-Hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)benzamide', 'Benzamide, 2-hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)-', 'R5H8897N95', '2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide', 'DTXSID2023191', 'EC 253-258-3', '36894-69-6 (free base)', 'Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-', 'LABETALOL [INN]', 'Labetalolum (INN-Latin)', 'Labetalol [INN:BAN]', '2-hydroxy-5-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl}benzamide', 'Apo-Labetalol', 'kabetalol', 'labetalolo', '2-Hydroxy-5-(1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl)benzamide', 'Amipress (Salt/Mix)', 'Trandate (Salt/Mix)', 'Normodyne (Salt/Mix)', 'Spectrum_001607', 'LABETALOL [MI]', 'LABETALOL [HSDB]', 'Prestwick0_000277', 'Prestwick1_000277', 'Prestwick2_000277', 'Prestwick3_000277', 'Spectrum2_000863', 'Spectrum3_001581', 'Spectrum4_000184', 'Spectrum5_001010', 'LABETALOL [VANDF]', 'CHEMBL429', 'LABETALOL [WHO-DD]', 'SCHEMBL4582', 'Lopac0_000687', 'BSPBio_000154', 'BSPBio_003142', 'KBioGR_000727', 'KBioSS_002087', 'DivK1c_000474', 'SPBio_000905', 'SPBio_002373', 'BPBio1_000170', 'DTXCID603191', 'GTPL7207', 'BDBM25758', 'KBio1_000474', 'KBio2_002087', 'KBio2_004655', 'KBio2_007223', 'KBio3_002642', 'C07AG01', 'CHEBI:167638', 'NINDS_000474', 'Labetalol hydrochloride (Salt/Mix)', 'BCP31095', 'AH5158;Sch-15719W free base', 'MFCD00242941', 'AKOS015908406', 'CCG-204772', 'DB00598', 'DS-4652', 'SDCCGSBI-0050665.P004', 'IDI1_000474', 'NCGC00015595-03', 'NCGC00015595-04', 'NCGC00015595-06', 'NCGC00015595-07', 'NCGC00015595-12', 'NCGC00015595-14', 'NCGC00015595-19', 'NCGC00089800-02', 'AC-18747', 'Labetolol;Albetol;Normodyne;Apo-Labetalol', 'SBI-0050665.P003', 'HY-121383', 'AB00053659', 'CS-0081835', 'FT-0670696', 'NS00008578', 'C07063', 'C74903', 'D08106', 'AB00053659_13', 'EN300-1272609', 'A823444', 'L001344', 'Q958087', 'Q-201273', 'BRD-A07440155-003-05-6', 'BRD-A07440155-003-16-3', '5-(1-Hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)salicylamide', '2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzene-1-carboximidic acid', '3-Carboxamido-4-hydroxy-.alpha.-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol', '32780-40-8', 'Labetalol (hydrochloride)', '32780-64-6', 'labetalol', 'Labetalol (hydrochloride)', '32780-64-6']	328.178693	1.50886	both	mcedrug	pluskal_fda_drugs_5005_D18_id
BTBHLEZXCOBLCY-QGZVFWFLSA-N	BTBHLEZXCOBLCY	CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2	CCOc1ncc(C)c2c1[C@H](c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2	Finerenone	['Finerenone', '1050477-31-0', 'Kerendia', 'BAY 94-8862', 'Finerenone (BAY 94-8862)', 'BAY94-8862', '(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide', 'UNII-DE2O63YV8R', 'DE2O63YV8R', 'BAY-94-8862', 'DTXSID10146928', '(S)-4-(4-Cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide', '1,6-Naphthyridine-3-carboxamide, 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-1,4-dihydro-2,8-dimethyl-, (4S)-', 'Finerenone [USAN:INN]', 'finerenona', 'finerenonum', 'FINERENONE [INN]', 'FINERENONE [JAN]', 'FINERENONE [USAN]', 'FINERENONE [WHO-DD]', 'Finerenone (JAN/USAN/INN)', 'GTPL8678', 'SCHEMBL8157011', 'DTXCID5069419', 'FINERENONE [ORANGE BOOK]', 'AMY9115', 'WLZ3553', '1,6-Naphthyridine-3-carboxamide, 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-1,4-dihydro-2,8-dimethyl-, (4S)-;1,6-Naphthyridine-3-carboxamide, 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-1,4-dihydro-2,8-dimethyl-, (4S)-', 'BCP24177', 'EX-A2845', 'BAY948862', 'BAY 948862', 'BAY-948862', 'AC-30916', 'MS-26172', 'HY-111372', 'CS-0040097', 'D10633', 'F53302', 'Q21099046', 'BAY94-8862; BAY 94-8862; BAY-94-8862; BAY948862; BAY 948862; BAY-948862', 'Finerenone', 'Finerenone', '1050477-31-0']	378.169191	1.4614299999999996	both	mcedrug	pluskal_fda_drugs_5005_D18_id
FRXNXDHFQYZYNA-MHWRWJLKSA-N	FRXNXDHFQYZYNA	CC1NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O	CC1NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)/C(=C\NC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O	Capreomycin (sulfate)	['Capreomycin (sulfate)', 'HY-17566', '3,6-diamino-N-[[(8E)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide;sulfuric acid', '1405-37-4', 'Capreomycin (sulfate)', 'Capreomycin (sulfate)', '1405-37-4']	652.35174	-7.2072000000000145	negative	mcedrug	pluskal_fda_drugs_5005_D18_id
WRNXUQJJCIZICJ-UHFFFAOYSA-N	WRNXUQJJCIZICJ	Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3c2cccc3)cc1	Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3c2cccc3)cc1	Mozavaptan	['Mozavaptan', '137975-06-5', 'Opc-31260', 'Mozavaptan [INN]', 'Opc 31260', 'Mozavaptane', 'N-(4-(5-(dimethylamino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide', 'Mozavaptan free base', 'CHEMBL420762', 'DTXSID8057641', 'OPC31260', '137975-06-5 (free base)', '17OJ42922Y', 'N-(4-(((5RS)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide', 'Benzamide, N-(4-((5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methyl-', 'Benzamide, N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-', 'UNII-17OJ42922Y', 'C27H29N3O2', '5-Dimethylamino-1-(4-(2-methylbenzoylamino)benzoyl)-2,3,4,5-tetrahydro-1H-benzazepine', 'N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide', 'MOZAVAPTAN [MI]', 'MOZAVAPTAN [MART.]', 'MOZAVAPTAN [WHO-DD]', 'N-(4-((5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide', 'OPC31260l', 'GTPL2197', 'SCHEMBL1649322', 'DTXCID9031430', 'BDBM35714', 'CHEBI:135694', 'BCP06718', 'EX-A1127', 'Tox21_113926', 'MFCD00908918', 's2920', 'AKOS015895761', 'AC-4255', 'CCG-268974', 'CS-6286', 'SB18801', 'NCGC00262931-01', 'NCGC00262931-02', 'AS-35085', 'HY-18346', 'CAS-137975-06-5', 'NS00126434', 'A807320', 'L001435', 'Q-101868', 'Q12746116', 'N-[4-(5-dimethylamino2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide', 'N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-2-methyl-benzamide', 'N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-oxomethyl]phenyl]-2-methylbenzamide', 'N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-benzamide', 'Mozavaptan', 'Mozavaptan', '137975-06-5']	427.225977	4.310560000000004	positive	mcedrug	pluskal_fda_drugs_5005_D18_id
IMYZQPCYWPFTAG-UHFFFAOYSA-N	IMYZQPCYWPFTAG	CNC1(C)C2CCC(C2)C1(C)C	CNC1(C)C2CCC(C2)C1(C)C	mecamylamine	['mecamylamine', 'Versamine', 'Revertina', 'Mecamine', 'Mecamilamina', 'Mekamine', '60-40-2', '2-Methylaminoisocamphane', 'Mecamylaminum', '3-Methylaminoisocamphane', 'Mevasine', 'N-Methyl-2-isocamphanamine', 'N,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-amine', '2-Methylamino-2,3,3-trimethylnorbornane', '3-Methylaminoisokamfan', 'N,2,3,3-Tetramethyl-2-norbornamine', 'Mecamylaminum [INN-Latin]', 'N,2,3,3-Tetramethyl-2-norcamphanamine', 'EINECS 200-476-1', 'DTXSID0023240', '2-Norbornanamine, N,2,3,3-tetramethyl-', 'Bicyclo(2.2.1)heptan-2-amine, N,2,3,3-tetramethyl-', '3-beta-Methylamino-2,2,3-trimethylbicyclo(2.2.1)heptane', 'CHEBI:6706', 'CHEMBL267936', 'DTXCID903240', 'Bicyclo[2.2.1]heptan-2-amine, N,2,3,3-tetramethyl-', 'NCGC00015703-03', 'Mecamilamina [DCIT]', 'Mecamilamina [Italian]', 'Mecamylaminum (INN-Latin)', 'Mecamylamine [INN:BAN]', '3-Methylaminoisokamfan [Czech]', 'CAS-60-40-2', 'Inversine (Salt/Mix)', 'Spectrum_000304', 'SpecPlus_000736', 'Prestwick0_001111', 'Prestwick1_001111', 'Prestwick2_001111', 'Prestwick3_001111', 'Spectrum3_000736', 'Spectrum4_001257', 'Spectrum5_001616', 'Lopac0_000841', 'SCHEMBL34252', 'BSPBio_001242', 'BSPBio_002292', 'KBioGR_001814', 'KBioSS_000784', 'DivK1c_006832', 'SPBio_003111', 'BPBio1_001367', 'GTPL3990', 'HY-B1395A', 'KBio1_001776', 'KBio2_000784', 'KBio2_003352', 'KBio2_005920', 'KBio3_001512', 'C02BB01', 'HMS3604D12', 'Tox21_110198', 'BDBM50061565', 'AKOS003662515', 'Tox21_110198_1', 'CCG-204924', 'DB00657', 'SDCCGSBI-0050817.P005', 'NCGC00015703-02', 'NCGC00015703-04', 'NCGC00015703-06', 'NCGC00015703-12', 'NCGC00162272-01', 'NCGC00162272-02', 'SBI-0050817.P004', 'AB00053764', 'CS-0013657', 'NS00034351', 'C07511', 'EN300-267821', 'AB00053764_03', 'Q3332124', 'BRD-A20119038-001-01-5', 'BRD-A20119038-003-01-1', 'N,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-amine #', 'Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine', '(+)Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine', '(-)Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine', '3-.beta.-Methylamino-2,2,3-trimethylbicyclo(2.2.1)heptane', '(+/-)Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine', 'Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl)-amine(Mecamylamine)', 'MECAMYLAMINE HYDROCHLORIDE', '826-39-1', 'Inversine', 'Mevasin', 'Mekamin hydrochloride', 'Vecamyl', 'Mecamine hydrochloride', 'Mecamylamine (hydrochloride)', 'N,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-amine hydrochloride', 'Mecamylamine HCl', 'EINECS 212-555-8', 'Mecamylamine, HCl', '3-Methylaminoisocamphane hydrochloride', '3-Methylaminoisokamfan chlorid', 'UNII-4956DJR58O', 'N-Methyl-dl-isobornylamine hydrochloride', 'CPDB 0059', 'NSC-757086', 'N,2,3,3-Tetramethyl-2-norbornanamine hydrochloride', '2-Norbornanamine, N,2,3,3-tetramethyl-, hydrochloride', 'Mecamylamine hydrochloride (USP)', 'Mecamylamine hydrochloride [USP]', '4956DJR58O', 'N-Methyl-N-2,5-endomethylene-1,6,6-trimethylcyclohexylamine hydrochloride', 'Mecamylamine-d3 Hydrochloride', 'NSC 757086', 'R-(-)-Mecamylamine Hydrochloride', 'Bicyclo(2.2.1)heptan-2-amine, N,2,3,3-tetramethyl-, hydrochloride', 'SR-01000075329', '3-Methylaminoisokamfan chlorid [Czech]', 'inversin', 'Inversene', 'MFCD00151462', '2-(Methylamino)isocamphane hydrochloride', 'Inversine (TN)', 'MECAMYLAMINE HYDROCHLORIDE (MART.)', 'MECAMYLAMINE HYDROCHLORIDE (USP-RS)', 'Mecamylamine chloride', 'MECAMYLAMINE HYDROCHLORIDE (USP MONOGRAPH)', 'ATG-3', 'SCHEMBL123951', 'CHEBI:6707', 'CHEMBL1237082', 'NIOSH/RB7466510', 'AGI-004', 'ATG-003', 'DTXSID70896795', 'PKVZBNCYEICAQP-UHFFFAOYSA-N', 'HMS1571O04', 'Pharmakon1600-01500374', 'HY-B1395', 'Tox21_500841', 'CCG-39679', 'NSC757086', 'AKOS015963326', 'ASA 185/13', 'LP00841', 'NCGC00094171-01', 'NCGC00094171-02', 'NCGC00094171-03', 'NCGC00261526-01', 'AC-19862', 'LS-14021', '2-[1,2,4]Triazol-1-ylmethyl-benzoicacid', 'CS-0013122', 'EU-0100841', 'NS00079818', 'RB74665100', 'D00611', 'EN300-267820', 'M 9020', 'N,2,3,3-tetramethyl-2-norcamphanamine hydrochloride', 'Q-201341', 'SR-01000075329-1', 'SR-01000075329-6', 'Q27259230', '2-(Methylamino)-2,3,3-trimethylnorbornane hydrochloride', 'Mecamylamine hydrochloride 100 microg/mL in Acetonitrile', 'N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrochloride', 'Norbornane, 2-(methylamino)-2,3,3-trimethyl-, hydrochloride', 'Bicyclo[2.2.1]heptan-2-amine, N,2,3,3-tetramethyl-, hydrochloride (1:1)', 'mecamylamine', 'Mecamylamine (hydrochloride)', '826-39-1']	167.1674	2.4206000000000003	positive	mcedrug	pluskal_fda_drugs_5005_D18_id
NPUKDXXFDDZOKR-LLVKDONJSA-N	NPUKDXXFDDZOKR	CCOC(=O)c1cncn1C(C)c1ccccc1	CCOC(=O)c1cncn1[C@H](C)c1ccccc1	Etomidate	['Etomidate', '33125-97-2', 'Hypnomidate', '(+)-Etomidate', 'Amidate', 'D-Etomidate', 'Etomidatum', 'Etomidato', 'Radenarcon', '(d)-Etomidate', '(R)-ETHYL 1-(1-PHENYLETHYL)-1H-IMIDAZOLE-5-CARBOXYLATE', 'Amidate (pharmaceutical)', 'Etomidatum [INN-Latin]', 'ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate', 'Etomidato [INN-Spanish]', 'R 16659', '(+)-Ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate', 'R-(+)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'CHEBI:4910', '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', '(R)-(+)-1-(alpha-Methylbenzyl)imidazole-5-carboxylic acid ethyl ester', 'UNII-Z22628B598', 'ethyl (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'EINECS 251-385-9', 'CHEMBL681', 'NSC-759160', 'BRN 0665833', '1H-Imidazole-5-carboxylic acid, 1-[(1R)-1-phenylethyl]-, ethyl ester', 'DTXSID5023033', 'Z22628B598', '1-(1-Phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', 'Etomidate [USAN:USP:INN:BAN]', '1-(alpha-Methylbenzyl)-1H-imidazole-5-carboxylic acid ethyl ester', '3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester', 'NSC 759160', '1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester', 'Ethomidate', 'Etomidatum (INN-Latin)', 'Etomidato (INN-Spanish)', '1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, ethyl ester', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (+)-', 'ETOMIDATE (MART.)', 'ETOMIDATE [MART.]', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)- [CAS]', 'ETOMIDATE (USP-RS)', 'ETOMIDATE [USP-RS]', 'ETOMIDATE (EP MONOGRAPH)', 'ETOMIDATE [EP MONOGRAPH]', 'ETOMIDATE (USP MONOGRAPH)', 'ETOMIDATE [USP MONOGRAPH]', 'Etomidate (USAN:USP:INN:BAN)', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-', 'Etomidic acid', '(R)-(+)-1-(1-Phenylethyl)-1H-imidazole-5-carboxylic Acid Ethyl Ester', 'Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, ethyl ester, (R)-(+)-', 'SMR000466277', 'Amidate (TN)', 'DTXCID403033', 'ethyl 1-((1R)-1-phenylethyl)-1H-imidazole-5-carboxylate', 'MFCD00869295', 'Etomidate Injection', 'R(+)-etomidate', 'V8D', 'R-ETOMIDATE', 'Etomidate (USP/INN)', 'ETOMIDATE [INN]', 'ETOMIDATE [MI]', 'ETOMIDATE [USAN]', 'ETOMIDATE [VANDF]', 'ETOMIDATE [WHO-DD]', '(+)-Ethyl 1-(.alpha.-methylbenzyl)imidazole-5-carboxylate', 'SCHEMBL39487', 'AMIDATE(TM) ETOMIDATE', 'MLS000758268', 'MLS001424163', 'ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate', 'GTPL5463', 'ETOMIDATE [ORANGE BOOK]', 'N01AX07', 'Etomidate 0.1 mg/ml in Methanol', 'Etomidate 1.0 mg/ml in Methanol', 'Imidazole-5-carboxylic acid, 1-(.alpha.-methylbenzyl)-, ethyl ester, (R)-(+)-', 'HMS2051P18', 'HMS2232A08', 'HMS3267N06', 'HMS3412D11', 'HMS3676D11', 'HY-B0100', 'Etomidate, >98% (HPLC), powder', 'BDBM50125935', 'AKOS015920052', 'CCG-101054', 'CS-1833', 'DB00292', 'GS-3208', 'NC00304', 'NCGC00025176-01', 'AM803710', 'E0897', 'C07522', 'D00548', 'AB00639951_06', 'EN300-1074318', 'Q418445', 'R-16659', 'SR-01000597569', 'Q-201102', 'SR-01000597569-1', 'BRD-K55055802-001-10-2', 'Z1741976844', 'Etomidate, European Pharmacopoeia (EP) Reference Standard', 'r-(+)-ethyl-1-(1-phenylethyl)-1h-imidazole-5-carboxylate', 'Ethyl (R)-(+)-1-(1-Phenylethyl)-1H-imidazole-5-carboxylate', 'Etomidate, United States Pharmacopeia (USP) Reference Standard', '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylicacid ethyl ester', 'Etomidate hydrochloride', '53188-20-8', 'Etomidate (hydrochloride)', 'R16659 hydrochloride', 'Ethyl (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylate monohydrochloride', 'ZUM3W5027S', 'ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;hydrochloride', 'EINECS 258-423-3', 'UNII-ZUM3W5027S', 'Etomidatehydrochloride', '(+)-Ethyl, 3-(alpha-methylbenzyl)-4-imidazolecarboxylate hydrochloride', '4-Imidazolecarboxylic acid, 3-(alpha-methylbenzyl)-, ethyl ester, hydrochloride, (+)-', 'SCHEMBL11323863', 'HY-B0100A', 'NCDXBSVHIGDPOE-RFVHGSKJSA-N', 's4724', 'AKOS030526837', 'CS-1834', 'ETOMIDATE HYDROCHLORIDE [WHO-DD]', 'MS-23989', 'NS00088846', 'F84983', 'Q27295892', '1H-IMIDAZOLE-5-CARBOXYLIC ACID, 1-(1-PHENYLETHYL)-, ETHYL ESTER, (R)-, HYDROCHLORIDE', 'Etomidate', 'Etomidate (hydrochloride)', '53188-20-8']	244.121178	2.559680000000001	positive	mcedrug	pluskal_fda_drugs_5005_D18_id
XDXDZDZNSLXDNA-TZNDIEGXSA-N	XDXDZDZNSLXDNA	CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1	CC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	IDARUBICIN	['IDARUBICIN', '58957-92-9', '4-Demethoxydaunorubicin', '4-Demethoxydaunomycin', 'Idarubicina', 'Idarubicine', 'Idarubicinum', 'Idarubicine [INN-French]', 'Idarubicinum [INN-Latin]', 'Idarubicina [INN-Spanish]', 'Daunomycin, 4-demethoxy-', 'CCRIS 5083', 'UNII-ZRP63D75JW', 'ZRP63D75JW', 'Idarubicin (INN)', 'CHEBI:42068', 'NSC 256439', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-', 'DTXSID7023142', 'IDARUBICIN [INN]', '4-Desmethoxydaunorubicin', 'Idarubicine (INN-French)', 'Idarubicinum (INN-Latin)', 'Idarubicin [INN:BAN]', 'Idarubicina (INN-Spanish)', 'Idarubicinhydrochloride', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione', '5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-6,9,11-trihydroxy-, (7S-cis)-', 'DM5', '4 Demethoxydaunorubicin', 'MLS001401448', 'NSC256439', 'Zavedos (TN)', '4 Desmethoxydaunorubicin', 'NCGC00093976-03', 'SMR000466355', '4-DMD', 'Idarubicin?', 'SR-01000075934', 'IDARUBICIN [MI]', '(7S-cis)-9-Acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione', 'IDARUBICIN [VANDF]', '4-DMDR', 'I 1656', 'SCHEMBL3750', 'CHEMBL1117', 'IDARUBICIN [WHO-DD]', 'Lopac0_000600', 'KBioSS_002388', 'Idarubicin hydrochloride, solid', 'cid_636362', 'DTXCID503142', 'GTPL7083', '4-DEMETHOXY-DAUNORUBICIN', 'BDBM58490', 'L01DB06', 'BCPP000207', 'HMS2089D05', 'HMS3261H22', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', 'Tox21_500600', 'HY-17381A', 'AKOS015895563', 'AC-9384', 'BCP9000773', 'CCG-204689', 'DB01177', 'LP00600', 'SDCCGSBI-0050582.P002', 'NCGC00093976-01', 'NCGC00093976-02', 'NCGC00093976-04', 'NCGC00093976-05', 'NCGC00093976-18', 'NCGC00261285-01', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione', 'CS-0007534', 'EU-0100600', 'D08062', 'AB00698511-06', 'AB00698511-08', 'AB00698511-09', 'AB00698511-10', 'AB00698511_11', 'EN300-7479233', 'A832088', 'A935911', 'Q1063862', 'SR-01000075934-1', 'BRD-K69650333-001-01-1', 'BRD-K69650333-001-02-9', 'BRD-K69650333-003-14-0', 'Idarubicin, United States Pharmacopeia (USP) Reference Standard', '(1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSIDE', '(1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-alpha-L-LYXO-HEXOPYRANOSIDE', '(1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-6,11-dioxo-1-naphthacenyl-3-amino-2,3,6-trideoxy-alpha-L-hexopyranoside', '(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(7S,9S)-9-Acetyl-7-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(7S,9S)-9-acetyl-7-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-quinone;hydrochloride', '(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-7-((3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy)-6,9,11-trihydroxy-, (7S-cis)-', '5,12-NAPHTHACENEDIONE, 9-ACETYL-7-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,9,11-TRIHYDROXY-, (7S,9S)-', '5,12-NAPHTHACENEDIONE, 9-ACETYL-7-((3-AMINO-2,3,6-TRIDEOXY-alpha-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,9,11-TRIHYDROXY-, (7S,9S)-', 'idarubicin hydrochloride', 'Idarubicin Hcl', '57852-57-0', 'Idamycin', 'Zavedos', 'Idarubicin (hydrochloride)', 'Idamycin PFS', 'IMI 30', 'UNII-5VV3MDU5IE', '5VV3MDU5IE', 'Idarubicin hydrochloride PFS', 'IMI-30', 'DTXSID0047797', '4-Demethoxydaunorubicin hydrochloride', 'EINECS 260-990-7', 'CPD000466355', 'DTXCID0027775', 'NSC-256439', 'Daunomycin, 4-demethoxy-, hydrochloride', 'Idarubicin hydrochloride [USAN:USP:INN]', 'IDARUBICIN HYDROCHLORIDE (MART.)', 'IDARUBICIN HYDROCHLORIDE [MART.]', 'IDARUBICIN HYDROCHLORIDE (USP-RS)', 'IDARUBICIN HYDROCHLORIDE [USP-RS]', '(7S,9S)-9-acetyl-7-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', '5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxyhydrochloride, (7S-cis)-', 'Idarubicin hydrochloride (USAN:USP:INN)', 'CAS-57852-57-0', 'IDARUBICIN HYDROCHLORIDE (USP MONOGRAPH)', 'IDARUBICIN HYDROCHLORIDE [USP MONOGRAPH]', 'Idamycin (TN)', 'DMDR', 'Idarubicin hydrochlorid', 'Idarubicin hydrochloride?', 'Hydrochloride, Idarubicin', '(7S-cis)-9-Acetyl-7-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione', 'SCHEMBL4838', 'MLS000759470', 'CHEMBL1200976', 'CHEBI:31686', 'JVHPTYWUBOQMBP-RVFAQHLVSA-N', 'KUC110342C', 'EX-A1148', 'Tox21_111236', 'IDARUBICIN HYDROCHLORIDE [MI]', 'MFCD00866457', 'MFCD00897212', 's1228', 'Idarubicin hydrochloride (JP17/USP)', 'IDARUBICIN HYDROCHLORIDE [JAN]', 'AKOS025402118', 'Tox21_111236_1', 'AC-5255', 'CCG-100886', 'CS-1061', 'IDARUBICIN HYDROCHLORIDE [USAN]', 'NC00136', 'IDARUBICIN HYDROCHLORIDE [VANDF]', 'IDARUBICIN HYDROCHLORIDE [WHO-DD]', 'NCGC00093976-08', '(1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-6,11-dioxo-1-naphthacenyl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside, hydrochloride', 'AS-75944', 'HY-17381', 'KSC-230-185-1', 'NS00087283', 'IDARUBICIN HYDROCHLORIDE [ORANGE BOOK]', 'D01747', 'Q-101407', 'SR-01000075934-5', '4-demethoxydaunorubicin (NSC256439, 4-DMDR) HCl', 'Q27262943', '(2S,4S)-2-Acetyl-4-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyloxy)-2,5,12-trihydroxy-1,2,3,4-tetrahydrotetracene-6,11-dione monohydrochloride', '(7S,9S)-9-acetyl-7-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dionehydrochloride', '(7S,9S)-9-acetyl-7-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,9,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', '(7S-cis)-9-Acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxynaphthacene-5,12-dione hydrochloride', '1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSIDE, HYDROCHLORIDE', '1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-alpha-L-LYXO-HEXOPYRANOSIDE, HYDROCHLORIDE', '5,12-NAPHTHACENEDIONE, 9-ACETYL-7-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,9,11-TRIHYDROXYHYDROCHLORIDE, (7S-CIS)-', 'IDARUBICIN', 'Idarubicin (hydrochloride)', '57852-57-0']	497.168581	-0.23278	both	mcedrug	pluskal_fda_drugs_5005_D19_id
XKLMZUWKNUAPSZ-UHFFFAOYSA-N	XKLMZUWKNUAPSZ	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	RANOLAZINE	"['RANOLAZINE', '95635-55-5', 'Ranexa', 'N-(2,6-dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide', 'CVT-303', 'RAN D', 'Ran4', '142387-99-3', 'N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide', 'RS-43285-003', '(+-)-Ranolazine', 'ASPRUZYO', 'UNII-A6IEZ5M406', 'renolazine', 'NSC-759100', 'A6IEZ5M406', 'N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide', 'DTXSID3045196', 'CHEBI:87690', 'HSDB 7924', 'CVT 303', 'DTXCID1025196', 'NSC 759100', 'NCGC00015897-02', 'RS 43285-003', 'RANOLAZINE (MART.)', 'RANOLAZINE [MART.]', '1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-', 'RANOLAZINE (USP-RS)', 'RANOLAZINE [USP-RS]', '(-)-Ranolazine', 'N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide', 'Latixa', '(+-)-N-(2,6-Dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide', '(+/-)-1-(3-(2-Methoxyphenoxy)-2-hydroxypropyl)-4-(n-(2,6-dimethylphenyl)carbamoylmethyl)piperazine', '(+/-)-N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-1-PIPERAZINEACETAMIDE', 'N-(2,6-DIMETHYLPHENYL)-2-(4-((2RS)-2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)PIPERAZIN-1-YL)ACETAMIDE', 'CAS-95635-55-5', 'Ranexa (TN)', 'Ranolazine [USAN]', 'SR-01000076216', 'Ranolazine (USAN/INN)', 'ranolazinum', 'Ranolazina', 'rac-ranolazine', 'Ranolazine [USAN:INN:BAN]', 'racemic ranolazine', '(RS)-ranolazine', 'KEG-1295', 'Ranolazine- Bio-X', 'Ranolazine (Ranexa)', '(+/-)-Ranolazine', 'Ranolazine (Ranexa)?', 'ASPRUZYO SPRINKLE', 'RANOLAZINE [MI]', 'RANOLAZINE [INN]', 'RANOLAZINE [VANDF]', 'CHEMBL1404', 'RANOLAZINE [WHO-DD]', 'Lopac0_001062', 'BSPBio_002276', 'MLS002154149', 'RANOLAZINE [EMA EPAR]', 'SCHEMBL124665', 'SPECTRUM1505366', 'GTPL7291', 'N-(2,6-Dimethylphenyl)-4-', 'RANOLAZINE [ORANGE BOOK]', 'CHEBI:87681', 'C01EB18', 'HMS1922F16', 'HMS2090L09', 'HMS2093D21', 'HMS2098K06', 'HMS2230C19', 'HMS3369I08', 'HMS3655M12', 'HMS3715K06', 'HMS3884I10', 'Pharmakon1600-01505366', 'AMY14177', 'BCP04190', 'HY-B0280', 'Tox21_110258', 'BDBM50173335', 'MFCD00864690', 'NSC759100', 'NSC782305', 's1799', 'AKOS015889500', 'Tox21_110258_1', 'AC-1673', 'BCP9000558', 'CCG-205139', 'DB00243', 'KS-1244', 'NSC-782305', 'PB21724', 'RS43285', 'SB13209', 'SDCCGSBI-0051032.P003', 'NCGC00015897-03', 'NCGC00015897-04', 'NCGC00015897-05', 'NCGC00015897-06', 'NCGC00015897-08', 'NCGC00015897-22', 'NCGC00095177-01', 'NCGC00095177-02', 'NCGC00095177-03', 'BD164322', 'SMR000857382', 'BCP0726000090', 'SBI-0051032.P002', 'NS00002495', 'SW197620-4', 'D05700', 'EN300-122384', 'AB00698532-11', 'AB00698532-13', 'AB00698532-14', 'AB00698532-15', 'AB00698532_16', 'AB00698532_17', 'AB00698532_18', 'Q907104', 'SR-01000076216-5', 'SR-01000076216-8', 'BRD-A97674275-001-01-9', 'BRD-A97674275-001-04-3', 'Z68563450', ""(+/-)-4-(2-Hydroxy-3-(o-methoxyphenoxy)propyl)-1-piperazineaceto-2',6'-xylidide"", '1-[3-(2-methoxyphenoxy)-2-hydroxypropyl]-4-[(2,6-dimethylphenyl)aminocarbonylmethyl]piperazine', '1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-, (+-)-', '1-PIPERAZINEACETAMIDE, N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-, (+/-)', '1-PIPERAZINEACETAMIDE, N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-, (+/-)-', '1080496-58-7', '110445-25-5', 'N-(2,6-Dimethyl-phenyl)-2-{4-[2-hydroxy-3-(2-methoxy-phenoxy)-propyl]-piperazin-1-yl}-acetamide', 'N-(2,6-Dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxy-phenoxy)propyl)piperazin-1-yl)acetamide', 'N-(2,6-Dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)-propyl]piperazin-1-yl}-acetamide', 'N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}ethanimidic acid', 'rac-N-(2,6-dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide', 'Ranolazine (dihydrochloride)', '95635-56-6', 'RANOLAZINE', 'Ranolazine (dihydrochloride)', '95635-56-6']"	427.247107	0.8931900000000019	positive	mcedrug	pluskal_fda_drugs_5005_D19_id
MJNIWUJSIGSWKK-BBANNHEPSA-N	MJNIWUJSIGSWKK	CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC	CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC	Riboflavin tetrabutyrate	"['Riboflavin tetrabutyrate', '752-56-7', 'Riboflavine tetrabutyrate', 'Vitamin B2 tetrabutyrate', ""Riboflavin, 2',3',4',5'-tetrabutanoate"", ""Riboflavin 2',3',4',5'-tetrabutyrate"", 'riboflavin butyrate', 'Tetra-O-butyrylriboflavin', 'F211C9MSGY', 'RIBOFLAVINETETRABUTYRATE', 'DTXSID6046892', 'NCGC00181300-01', ""Vitamin B2 2',3',4',5'-tetrabutyrate"", 'Riboflavine butyrate', 'Hibon (TN)', '(2R,3S,4S)-5-(7,8-Dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentane-1,2,3,4-tetrayl tetrabutyrate', ""Riboflavin, 2',3',4',5'-tetrabutyrate"", 'CCRIS 5849', 'EINECS 212-034-5', 'UNII-F211C9MSGY', 'Riboflavin tetrabutyrate [JAN]', 'riboflavin-tetrabutyrate', 'Riboflavin butyrate (JP17)', 'MLS004773980', 'CHEMBL1325863', 'DTXCID4026892', 'SCHEMBL22711765', 'CHEBI:32097', 'RIBOFLAVIN BUTYRATE [JAN]', 'MJNIWUJSIGSWKK-BBANNHEPSA-N', 'HY-B2239', 'Tox21_112776', 's6441', 'AKOS040742550', 'CS-7761', 'DB14727', 'RIBOFLAVIN TETRABUTYRATE [INCI]', 'RIBOFLAVIN TETRABUTYRATE [WHO-DD]', 'BS-23836', 'CAS-752-56-7', 'SMR001824930', 'NS00022758', 'R0055', 'D01913', 'D95381', ""RIBOFLAVIN 2', 3', 4', 5'-TETRABUTYRATE"", 'Q27277526', ""RIBOFLAVIN 2', 3', 4', 5'-TETRABUTYRATE [MI]"", '[(2R,3S,4S)-2,3,4-tri(butanoyloxy)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)pentyl] butanoate', 'Riboflavin tetrabutyrate', 'Riboflavin Tetrabutyrate', '752-56-7']"	656.305744	4.562360000000004	both	mcedrug	pluskal_fda_drugs_5005_D19_id
NPUKDXXFDDZOKR-LLVKDONJSA-N	NPUKDXXFDDZOKR	CCOC(=O)c1cncn1C(C)c1ccccc1	CCOC(=O)c1cncn1[C@H](C)c1ccccc1	Etomidate	['Etomidate', '33125-97-2', 'Hypnomidate', '(+)-Etomidate', 'Amidate', 'D-Etomidate', 'Etomidatum', 'Etomidato', 'Radenarcon', '(d)-Etomidate', '(R)-ETHYL 1-(1-PHENYLETHYL)-1H-IMIDAZOLE-5-CARBOXYLATE', 'Amidate (pharmaceutical)', 'Etomidatum [INN-Latin]', 'ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate', 'Etomidato [INN-Spanish]', 'R 16659', '(+)-Ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate', 'R-(+)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'CHEBI:4910', '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', '(R)-(+)-1-(alpha-Methylbenzyl)imidazole-5-carboxylic acid ethyl ester', 'UNII-Z22628B598', 'ethyl (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylate', 'EINECS 251-385-9', 'CHEMBL681', 'NSC-759160', 'BRN 0665833', '1H-Imidazole-5-carboxylic acid, 1-[(1R)-1-phenylethyl]-, ethyl ester', 'DTXSID5023033', 'Z22628B598', '1-(1-Phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester', 'Etomidate [USAN:USP:INN:BAN]', '1-(alpha-Methylbenzyl)-1H-imidazole-5-carboxylic acid ethyl ester', '3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester', 'NSC 759160', '1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester', 'Ethomidate', 'Etomidatum (INN-Latin)', 'Etomidato (INN-Spanish)', '1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, ethyl ester', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (+)-', 'ETOMIDATE (MART.)', 'ETOMIDATE [MART.]', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)- [CAS]', 'ETOMIDATE (USP-RS)', 'ETOMIDATE [USP-RS]', 'ETOMIDATE (EP MONOGRAPH)', 'ETOMIDATE [EP MONOGRAPH]', 'ETOMIDATE (USP MONOGRAPH)', 'ETOMIDATE [USP MONOGRAPH]', 'Etomidate (USAN:USP:INN:BAN)', '1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-', 'Etomidic acid', '(R)-(+)-1-(1-Phenylethyl)-1H-imidazole-5-carboxylic Acid Ethyl Ester', 'Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, ethyl ester, (R)-(+)-', 'SMR000466277', 'Amidate (TN)', 'DTXCID403033', 'ethyl 1-((1R)-1-phenylethyl)-1H-imidazole-5-carboxylate', 'MFCD00869295', 'Etomidate Injection', 'R(+)-etomidate', 'V8D', 'R-ETOMIDATE', 'Etomidate (USP/INN)', 'ETOMIDATE [INN]', 'ETOMIDATE [MI]', 'ETOMIDATE [USAN]', 'ETOMIDATE [VANDF]', 'ETOMIDATE [WHO-DD]', '(+)-Ethyl 1-(.alpha.-methylbenzyl)imidazole-5-carboxylate', 'SCHEMBL39487', 'AMIDATE(TM) ETOMIDATE', 'MLS000758268', 'MLS001424163', 'ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate', 'GTPL5463', 'ETOMIDATE [ORANGE BOOK]', 'N01AX07', 'Etomidate 0.1 mg/ml in Methanol', 'Etomidate 1.0 mg/ml in Methanol', 'Imidazole-5-carboxylic acid, 1-(.alpha.-methylbenzyl)-, ethyl ester, (R)-(+)-', 'HMS2051P18', 'HMS2232A08', 'HMS3267N06', 'HMS3412D11', 'HMS3676D11', 'HY-B0100', 'Etomidate, >98% (HPLC), powder', 'BDBM50125935', 'AKOS015920052', 'CCG-101054', 'CS-1833', 'DB00292', 'GS-3208', 'NC00304', 'NCGC00025176-01', 'AM803710', 'E0897', 'C07522', 'D00548', 'AB00639951_06', 'EN300-1074318', 'Q418445', 'R-16659', 'SR-01000597569', 'Q-201102', 'SR-01000597569-1', 'BRD-K55055802-001-10-2', 'Z1741976844', 'Etomidate, European Pharmacopoeia (EP) Reference Standard', 'r-(+)-ethyl-1-(1-phenylethyl)-1h-imidazole-5-carboxylate', 'Ethyl (R)-(+)-1-(1-Phenylethyl)-1H-imidazole-5-carboxylate', 'Etomidate, United States Pharmacopeia (USP) Reference Standard', '(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylicacid ethyl ester', 'Etomidate', 'Etomidate', '33125-97-2']	244.121178	2.559680000000001	positive	mcedrug	pluskal_fda_drugs_5005_D19_id
SGUAFYQXFOLMHL-UHFFFAOYSA-N	SGUAFYQXFOLMHL	CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1	CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1	labetalol	['labetalol', '36894-69-6', 'Labetolol', 'Albetol', 'Ibidomide', 'Labetalolum', 'Normodyne', 'Trandate', '2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamide', 'Labetalolum [INN-Latin]', 'AH 5158', '5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide', 'HSDB 6537', 'EINECS 253-258-3', '2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide', 'Labetalol (INN)', '3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol', 'AH-5158A FREE BASE', 'CHEBI:6343', 'UNII-R5H8897N95', 'SCH-15719W FREE BASE', '2-Hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)benzamide', 'Benzamide, 2-hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)-', 'R5H8897N95', '2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide', 'DTXSID2023191', 'EC 253-258-3', '36894-69-6 (free base)', 'Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-', 'LABETALOL [INN]', 'Labetalolum (INN-Latin)', 'Labetalol [INN:BAN]', '2-hydroxy-5-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl}benzamide', 'Apo-Labetalol', 'kabetalol', 'labetalolo', '2-Hydroxy-5-(1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl)benzamide', 'Amipress (Salt/Mix)', 'Trandate (Salt/Mix)', 'Normodyne (Salt/Mix)', 'Spectrum_001607', 'LABETALOL [MI]', 'LABETALOL [HSDB]', 'Prestwick0_000277', 'Prestwick1_000277', 'Prestwick2_000277', 'Prestwick3_000277', 'Spectrum2_000863', 'Spectrum3_001581', 'Spectrum4_000184', 'Spectrum5_001010', 'LABETALOL [VANDF]', 'CHEMBL429', 'LABETALOL [WHO-DD]', 'SCHEMBL4582', 'Lopac0_000687', 'BSPBio_000154', 'BSPBio_003142', 'KBioGR_000727', 'KBioSS_002087', 'DivK1c_000474', 'SPBio_000905', 'SPBio_002373', 'BPBio1_000170', 'DTXCID603191', 'GTPL7207', 'BDBM25758', 'KBio1_000474', 'KBio2_002087', 'KBio2_004655', 'KBio2_007223', 'KBio3_002642', 'C07AG01', 'CHEBI:167638', 'NINDS_000474', 'Labetalol hydrochloride (Salt/Mix)', 'BCP31095', 'AH5158;Sch-15719W free base', 'MFCD00242941', 'AKOS015908406', 'CCG-204772', 'DB00598', 'DS-4652', 'SDCCGSBI-0050665.P004', 'IDI1_000474', 'NCGC00015595-03', 'NCGC00015595-04', 'NCGC00015595-06', 'NCGC00015595-07', 'NCGC00015595-12', 'NCGC00015595-14', 'NCGC00015595-19', 'NCGC00089800-02', 'AC-18747', 'Labetolol;Albetol;Normodyne;Apo-Labetalol', 'SBI-0050665.P003', 'HY-121383', 'AB00053659', 'CS-0081835', 'FT-0670696', 'NS00008578', 'C07063', 'C74903', 'D08106', 'AB00053659_13', 'EN300-1272609', 'A823444', 'L001344', 'Q958087', 'Q-201273', 'BRD-A07440155-003-05-6', 'BRD-A07440155-003-16-3', '5-(1-Hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)salicylamide', '2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzene-1-carboximidic acid', '3-Carboxamido-4-hydroxy-.alpha.-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol', '32780-40-8', 'labetalol', 'Labetalol', '36894-69-6']	328.178693	1.50886	both	mcedrug	pluskal_fda_drugs_5005_D19_id
HLIAVLHNDJUHFG-HOTGVXAUSA-N	HLIAVLHNDJUHFG	COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCC(C)(C)C	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C	Neotame	['Neotame', '165450-17-9', '(S)-3-((3,3-Dimethylbutyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid', 'VJ597D52EX', 'NC 00723', 'HSDB 7965', 'NC-00723', 'L-Phenylalanine, N-(3,3-dimethylbutyl)-L-alpha-aspartyl-, 2-methyl ester', 'Neotame [NF]', 'N-(N-(3,3-dimethylbutyl)-L-alpha-aspartyl)-L-phenylalanine 1-methyl ester', 'UNII-VJ597D52EX', 'MFCD09039056', 'NEOTAME [FHFI]', 'NEOTAME [INCI]', 'NEOTAME [FCC]', 'NEOTAME [II]', 'NEOTAME [MI]', 'NEOTAME [MART.]', 'NEOTAME [USP-RS]', 'MIRASEE 200', 'SCHEMBL4311', 'Neotame, analytical standard', 'INS NO.961', 'CHEMBL3718532', 'CHEBI:83503', 'DTXSID50167950', 'INS-961', 'HLIAVLHNDJUHFG-HOTGVXAUSA-N', 'Neotame 1000 microg/mL in Water', 's4442', 'AKOS016842430', 'AM84564', 'BCP9000982', 'CS-W011769', 'GS-3213', 'HY-W011053', '(3S)-3-[(3,3-dimethylbutyl)amino]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid', 'BCP0726000005', 'E 961', 'E-961', 'N1112', 'A810640', 'Q415698', 'J-010204', 'methyl N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalaninate', 'N-[N-(3,3-dimethylbutyl)-L-alpha-aspartyl]-L-phenylalanine methyl ester', 'L-PHENYLALANINE, N-(N-(3,3-DIMETHYLBUTYL)-L-.ALPHA.-ASPARTYL)-1-METHYL ESTER', 'N-(N-(3,3-DIMETHYLBUTYL)-L-.ALPHA.-ASPARTYL)-L-PHENYLALANINE 1-METHYL ESTER', '(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid', '(3S)-4-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-3-(3,3-dimethylbutylamino)-4-oxo-butanoic acid', '(S)-3-((3,3-Dimethylbutyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoicacid', 'Neotame', 'Neotame', '165450-17-9']	378.215472	1.701289999999999	both	mcedrug	pluskal_fda_drugs_5005_D19_id
XYLJNLCSTIOKRM-UHFFFAOYSA-N	XYLJNLCSTIOKRM	Brc1c(NC2=NCCN2)ccc2nccnc12	Brc1c(NC2=NCCN2)ccc2nccnc12	brimonidine	['brimonidine', '59803-98-4', 'Bromoxidine', 'UK 14,304', '5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine', '5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine', 'brimonidinum', '5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline', '5-bromo-6-(imidazolin-2-ylamino)quinoxaline', 'UK-14304', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-', 'AGN 190342', 'brimonidina', 'E6GNX3HHTE', 'UNII-E6GNX3HHTE', 'UK 14304', 'AGN-190342', 'NSC-318825', 'BRN 0751629', 'CHEBI:3175', 'MLS000069370', 'AGN-190342 FREE BASE', 'LK 14304-18', 'UK-1430418 FREE BASE', 'MFCD00153878', 'CHEMBL844', 'SMR000058355', 'DTXSID3045221', 'Brimonidine (INN)', 'NSC 318825', 'NCGC00016069-09', 'UK14,304', 'UK 14304;AGN190342', 'BRIMONIDINE [INN]', 'UK 14304 (tartrate);AGN190342 (tartrate)', '5-Bromo-N-(2-imidazolin-2-yl)-6-quinoxalinamine', 'DTXCID1025221', 'Brimonidine [INN:BAN]', '[3H]brimonidine', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, (S-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'CAS-59803-98-4', 'SR-01000000023', 'Brimodine', '5-bromo-6-(imidazolidinylideneamino)quinoxaline', 'AGN190342', 'UK14304', 'Tocris-0425', '[3H]-UK14304', 'Opera_ID_612', 'Lopac-U-104', 'BRIMONIDINE [MI]', 'BRIMONIDINE [VANDF]', 'cid_2435', 'Lopac0_001216', 'SCHEMBL24670', 'BRIMONIDINE [WHO-DD]', 'GTPL520', 'MLS001076349', 'BIDD:GT0649', 'GTPL5386', 'BDBM34572', 'D11AX21', 'S01EA05', 'XYLJNLCSTIOKRM-UHFFFAOYSA-N', 'HMS3259P09', 'HMS3263D14', 'HMS3266O03', 'HMS3411K05', 'HMS3675K05', 'HMS3887K07', 'AMY22318', 'BCP12632', 'EX-A5415', 'HY-B0659', 'Tox21_110299', 'Tox21_501216', 'AC-162', 'NSC318825', 'PDSP1_000640', 'PDSP2_000635', 's9508', 'AKOS005267239', 'Brimonidine;AGN190342;UK14304', 'Tox21_110299_1', 'CCG-205290', 'DB00484', 'GS-3236', 'LP01216', 'NC00638', 'SDCCGSBI-0051183.P002', 'MRF-0000657', 'NCGC00016069-01', 'NCGC00016069-02', 'NCGC00016069-03', 'NCGC00016069-04', 'NCGC00016069-05', 'NCGC00016069-06', 'NCGC00016069-07', 'NCGC00016069-08', 'NCGC00016069-10', 'NCGC00016069-11', 'NCGC00016069-12', 'NCGC00016069-13', 'NCGC00016069-24', 'NCGC00023468-02', 'NCGC00023468-04', 'NCGC00023468-05', 'NCGC00023468-06', 'NCGC00023468-07', 'NCGC00261901-01', 'SY053060', 'Brimonidine 100 microg/mL in Acetonitrile', 'B4132', 'EU-0101216', 'FT-0630717', 'FT-0650586', 'NS00006954', 'EN300-50880', 'UK 14304-18', 'C07886', 'C75796', 'D07540', '5-bromo-6-(2-imidazolidinylidenamino)quinoxaline', '5-bromo-6-(2-imidazolin-2-ylamino) quinoxaline', '5-Bromo-6-(2-imidazolin-2-ylamino)-quinoxaline', '6-Quinoxalinamine,5-dihydro-1H-imidazol-2-yl)-', 'A832477', 'L000615', 'Q577377', 'SR-01000000023-2', 'SR-01000000023-4', 'BRD-K68264559-001-10-0', '5-Bromo-N-(4,5-dihydro-2-imidazolyl)quinoxalin-6-amine', 'Z608061562', '(5-Bromo-quinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine', '5-bromanyl-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine', '5-BROMO-6-(2-IMIDAZOLIN-2-YLAMINO)QUINOXALINE D-TARTRATE (1:1).', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)- (9CI)', 'brimonidine', 'Brimonidine', '59803-98-4']	291.011957	0.95437	positive	mcedrug	pluskal_fda_drugs_5005_D19_id
LNTHITQWFMADLM-UHFFFAOYSA-N	LNTHITQWFMADLM	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c(O)c(O)c1	Gallic acid	['Gallic acid', '3,4,5-Trihydroxybenzoic acid', '149-91-7', 'gallate', 'Benzoic acid, 3,4,5-trihydroxy-', 'Gallic acid, tech.', 'Kyselina gallova', 'Pyrogallol-5-carboxylic acid', 'GALOP', 'HSDB 2117', 'CCRIS 5523', '3,4,5-Trihydroxybenzoate', 'MFCD00002510', 'NSC 674319', 'CHEBI:30778', 'Kyselina 3,4,5-trihydroxybenzoova', 'AI3-16412', 'EINECS 205-749-9', 'NSC 20103', 'NSC-20103', 'NSC-674319', 'UNII-632XD903SP', 'BRN 2050274', 'DTXSID0020650', '632XD903SP', 'NSC20103', '3,4,5-Trihydroxybenzoic acid, anhydrous', 'DTXCID60650', 'CHEMBL288114', '3,4,5-trihydroxy-Benzoic acid', '3-10-00-02070 (Beilstein Handbook Reference)', 'NSC674319', 'NCGC00091125-01', 'GALLIC ACID ANHYDROUS', 'Kyselina gallova [Czech]', 'Acid, Gallic', 'CAS-149-91-7', 'Gallic acid [NF]', 'SR-05000001537', 'gallic-acid', 'Kyselina 3,4,5-trihydroxybenzoova [Czech]', 'Gallic acid tech.', 'Gallic Acid, F', 'GDE', 'Gallic Acid1520', 'Spectrum_000342', 'SpecPlus_000307', '5-Trihydroxybenzoic acid', 'Spectrum2_000399', 'Spectrum3_000254', 'Spectrum4_001544', 'Spectrum5_000108', 'GALLIC ACID [MI]', 'bmse000389', '3,5-Trihydroxybenzoic acid', 'GALLIC ACID [HSDB]', 'GALLIC ACID [INCI]', '3,4,5-hydroxybenzoic acid', 'WLN: QVR CQ DQ EQ', '3,4,5-trihydroxy-Benzoate', 'Oprea1_087792', 'SCHEMBL15012', '3,4,5-Trihydroxybenzoicacid', 'BSPBio_001668', 'KBioGR_002008', 'KBioSS_000822', 'SPECTRUM210369', 'BIDD:ER0374', 'DivK1c_006403', 'GALLIC ACID [WHO-DD]', 'SPBio_000617', '3,4,5-Trihydroxybenzoate, X', 'Benzoic acid,4,5-trihydroxy-', 'GTPL5549', '3,4,5-Trihydroxybenzoic acid;', 'KBio1_001347', 'KBio2_000822', 'KBio2_003390', 'KBio2_005958', 'KBio3_001168', 'CPD-183', 'Gallic acid, puriss., 98.0%', 'HMS1923K07', 'HMS2091A07', 'Pharmakon1600-00210369', 'BCP18127', 'HY-N0523', 'NSC36997', 'Tox21_111089', 'Tox21_202515', 'BDBM50085536', 'CCG-38670', 'NSC-36997', 'NSC755825', 's4603', 'AKOS000119625', 'Tox21_111089_1', 'AC-1206', 'CS-8191', 'NSC-755825', 'PS-8710', 'SDCCGMLS-0066503.P001', 'NCGC00091125-02', 'NCGC00091125-03', 'NCGC00091125-04', 'NCGC00091125-05', 'NCGC00091125-07', 'NCGC00091125-13', 'NCGC00260064-01', 'SY038078', 'SBI-0052184.P002', 'Gallic acid, 97.5-102.5% (titration)', 'FT-0626592', 'G0011', 'NS00013682', 'EN300-21542', 'C01424', 'D85056', '3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)', 'AB00052697_03', 'Q375837', 'Q-201146', 'SR-05000001537-1', 'SR-05000001537-2', 'SR-05000001537-3', 'BRD-K77345217-001-01-9', 'F1908-0156', 'Gallic acid, certified reference material, TraceCERT(R)', 'Z104501122', '78563C7D-0E2D-4766-A8EA-670A03C78FCF', 'GALLIC ACID (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', 'InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12', '137657-43-3', 'Gallic acid (hydrate)', '5995-86-8', 'Gallic acid', 'Gallic acid (hydrate)', '5995-86-8']	170.021523	-0.9403400000000002	negative	mcedrug	pluskal_fda_drugs_5005_D19_id
LNTHITQWFMADLM-UHFFFAOYSA-N	LNTHITQWFMADLM	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c(O)c(O)c1	Gallic acid	['Gallic acid', '3,4,5-Trihydroxybenzoic acid', '149-91-7', 'gallate', 'Benzoic acid, 3,4,5-trihydroxy-', 'Gallic acid, tech.', 'Kyselina gallova', 'Pyrogallol-5-carboxylic acid', 'GALOP', 'HSDB 2117', 'CCRIS 5523', '3,4,5-Trihydroxybenzoate', 'MFCD00002510', 'NSC 674319', 'CHEBI:30778', 'Kyselina 3,4,5-trihydroxybenzoova', 'AI3-16412', 'EINECS 205-749-9', 'NSC 20103', 'NSC-20103', 'NSC-674319', 'UNII-632XD903SP', 'BRN 2050274', 'DTXSID0020650', '632XD903SP', 'NSC20103', '3,4,5-Trihydroxybenzoic acid, anhydrous', 'DTXCID60650', 'CHEMBL288114', '3,4,5-trihydroxy-Benzoic acid', '3-10-00-02070 (Beilstein Handbook Reference)', 'NSC674319', 'NCGC00091125-01', 'GALLIC ACID ANHYDROUS', 'Kyselina gallova [Czech]', 'Acid, Gallic', 'CAS-149-91-7', 'Gallic acid [NF]', 'SR-05000001537', 'gallic-acid', 'Kyselina 3,4,5-trihydroxybenzoova [Czech]', 'Gallic acid tech.', 'Gallic Acid, F', 'GDE', 'Gallic Acid1520', 'Spectrum_000342', 'SpecPlus_000307', '5-Trihydroxybenzoic acid', 'Spectrum2_000399', 'Spectrum3_000254', 'Spectrum4_001544', 'Spectrum5_000108', 'GALLIC ACID [MI]', 'bmse000389', '3,5-Trihydroxybenzoic acid', 'GALLIC ACID [HSDB]', 'GALLIC ACID [INCI]', '3,4,5-hydroxybenzoic acid', 'WLN: QVR CQ DQ EQ', '3,4,5-trihydroxy-Benzoate', 'Oprea1_087792', 'SCHEMBL15012', '3,4,5-Trihydroxybenzoicacid', 'BSPBio_001668', 'KBioGR_002008', 'KBioSS_000822', 'SPECTRUM210369', 'BIDD:ER0374', 'DivK1c_006403', 'GALLIC ACID [WHO-DD]', 'SPBio_000617', '3,4,5-Trihydroxybenzoate, X', 'Benzoic acid,4,5-trihydroxy-', 'GTPL5549', '3,4,5-Trihydroxybenzoic acid;', 'KBio1_001347', 'KBio2_000822', 'KBio2_003390', 'KBio2_005958', 'KBio3_001168', 'CPD-183', 'Gallic acid, puriss., 98.0%', 'HMS1923K07', 'HMS2091A07', 'Pharmakon1600-00210369', 'BCP18127', 'HY-N0523', 'NSC36997', 'Tox21_111089', 'Tox21_202515', 'BDBM50085536', 'CCG-38670', 'NSC-36997', 'NSC755825', 's4603', 'AKOS000119625', 'Tox21_111089_1', 'AC-1206', 'CS-8191', 'NSC-755825', 'PS-8710', 'SDCCGMLS-0066503.P001', 'NCGC00091125-02', 'NCGC00091125-03', 'NCGC00091125-04', 'NCGC00091125-05', 'NCGC00091125-07', 'NCGC00091125-13', 'NCGC00260064-01', 'SY038078', 'SBI-0052184.P002', 'Gallic acid, 97.5-102.5% (titration)', 'FT-0626592', 'G0011', 'NS00013682', 'EN300-21542', 'C01424', 'D85056', '3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)', 'AB00052697_03', 'Q375837', 'Q-201146', 'SR-05000001537-1', 'SR-05000001537-2', 'SR-05000001537-3', 'BRD-K77345217-001-01-9', 'F1908-0156', 'Gallic acid, certified reference material, TraceCERT(R)', 'Z104501122', '78563C7D-0E2D-4766-A8EA-670A03C78FCF', 'GALLIC ACID (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', 'InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12', '137657-43-3', 'Gallic acid', 'Gallic acid', '149-91-7']	170.021523	-0.9403400000000002	negative	mcedrug	pluskal_fda_drugs_5005_D20_id
OUBCNLGXQFSTLU-UHFFFAOYSA-N	OUBCNLGXQFSTLU	O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1	O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1	Nitisinone	['Nitisinone', '104206-65-7', 'Orfadin', '2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione', 'Nitisone', 'NTBC', '2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione', 'nitisinona', 'nitisinonum', '2-(2-Nitro-4-trifluoromethylbenzoyl)cyclohexane-1,3-dione', '2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione', 'SC 0735', 'SC-0735', '2-(Alpha,alpha,alpha-trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione', 'NITYR', 'UNII-K5BN214699', 'CHEBI:50378', '2-{[2-nitro-4-(trifluoromethyl)phenyl]carbonyl}cyclohexane-1,3-dione', '1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethyl)benzoyl)-', '1,3-Cyclohexanedione, 2-[2-nitro-4-(trifluoromethyl)benzoyl]-', 'K5BN214699', 'CHEMBL1337', 'MFCD01752192', 'SC0735', 'Nitisinone [INN]', 'NITISINONE (MART.)', 'NITISINONE [MART.]', 'Nitisinone [USAN:INN]', 'C14H10F3NO5', 'NTBC cpd', 'SMR002529592', 'Orfadin (TN)', 'Nitisinone (JAN/USAN/INN)', 'FE-0200', '2-[2-Nitro-4-(trifluoromethyl)benzoyl]-1,3-cyclohexanedione', 'NITISINONE [MI]', 'NITISINONE [JAN]', 'NITISINONE [USAN]', 'NITISINONE [VANDF]', 'NITISINONE [WHO-DD]', 'BIDD:PXR0129', 'MLS004774025', 'MLS006011955', 'NITISINONE [EMA EPAR]', 'SCHEMBL338795', 'GTPL6834', 'DTXSID9042673', 'NITISINONE [ORANGE BOOK]', 'Nitisinone, >=95% (HPLC)', 'SCHEMBL15996621', 'A16AX04', 'OUBCNLGXQFSTLU-UHFFFAOYSA-N', 'HMS3740A15', 'HMS3870K03', 'BCP15276', 'HY-B0607', 'BDBM50088804', 'NSC773149', 'RB3134', 's5325', 'AKOS015891363', 'AKOS015994590', 'AM62666', 'CCG-222085', 'DB00348', 'EX-6233', 'NSC-773149', 'SB19017', 'NCGC00185778-01', 'NCGC00185778-02', 'NCGC00185778-04', 'NCGC00185778-07', 'AC-26934', 'SY047291', 'FT-0672739', 'N1054', 'NS00005659', 'D05177', 'EN300-123436', 'A800922', 'SR-01000940576', 'J-505680', 'Q3877355', 'SR-01000940576-2', 'NTBC; Nitisone; SC0735; SC 0735; SC-0735', 'Z1172207721', '2-(2-Nitro-4-(trifluoromethyl)-benzoyl)cyclohexane-1,3-dione', '2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione;Nitisinone', '2-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-P-TULUOYL)-1,3-CYCLOHEXANEDIONE', 'Nitisinone', 'Nitisinone', '104206-65-7']	329.051107	2.2445700000000004	negative	mcedrug	pluskal_fda_drugs_5005_D20_id
INJOMKTZOLKMBF-UHFFFAOYSA-N	INJOMKTZOLKMBF	NC(N)=NC(=O)Cc1c(Cl)cccc1Cl	NC(N)=NC(=O)Cc1c(Cl)cccc1Cl	GUANFACINE	['GUANFACINE', '29110-47-2', 'Estulic', 'Guanfacinum [INN-Latin]', 'Guanfacina [INN-Spanish]', 'Guanfacinum', 'Guanfacina', 'N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide', 'Benzeneacetamide, N-(aminoiminomethyl)-2,6-dichloro-', 'N-amidino-2-(2,6-dichlorophenyl)acetamide', 'N-carbamimidoyl-2-(2,6-dichlorophenyl)acetamide', 'UNII-30OMY4G3MK', 'EINECS 249-442-8', '30OMY4G3MK', 'NSC-759121', 'CHEBI:5558', 'DTXSID9046944', 'Guanfacine (INN)', 'NSC 759121', 'GUANFACINE [INN]', 'Guanfacinum (INN-Latin)', 'Guanfacina (INN-Spanish)', 'Guanfacine [INN:BAN]', 'NCGC00015469-05', 'CAS-29110-48-3', 'Estulic (TN)', 'Tenex (Salt/Mix)', 'Estulic (Salt/Mix)', 'Tocris-1030', 'GUANFACINE [MI]', 'Prestwick0_000339', 'Prestwick1_000339', 'Prestwick2_000339', 'Prestwick3_000339', 'Lopac-G-1043', 'GUANFACINE [VANDF]', 'CHEMBL862', 'GUANFACINE [WHO-DD]', 'LON 798 (Salt/Mix)', 'Lopac0_000519', 'SCHEMBL35094', 'BSPBio_000377', 'GTPL522', 'RASPBERRYKETONEGLUCOSIDE', 'SPBio_002298', 'BPBio1_000415', 'DTXCID7026944', 'BDBM81984', 'C02AC02', 'BCP09647', 'NSC_3519', 'Guanfacine hydrochloride (Salt/Mix)', 'HY-17416A', '(2,6-dichlorophenylacetyl)-guanidine', '[(2,6-dichlorophenyl)acetyl]guanidine', 'AKOS030255657', 'AKOS030526130', 'CCG-204609', 'DB01018', 'SDCCGSBI-0050502.P002', 'MRF-0000019', 'NCGC00015469-01', 'NCGC00015469-02', 'NCGC00015469-03', 'NCGC00015469-04', 'NCGC00015469-06', 'NCGC00015469-07', 'NCGC00024950-01', 'NCGC00024950-02', 'NCGC00024950-03', 'CAS_29110-47-2', 'NS00008810', 'C07037', 'D08031', 'EN300-243924', 'G67596', 'AB01563079_01', 'A902647', 'A918619', 'L000286', 'L013430', 'J-017394', 'Q5613599', 'BRD-K32830106-003-03-0', 'BRD-K32830106-003-11-3', 'N-(Diaminomethyliden)-2-(2,6-dichlorophenyl)acetamid', '[(2,6-Dichlorophenyl)acetyl]guanidine hydrochloride;Guanfacine HCl', 'Guanfacine (hydrochloride)', '29110-48-3', 'GUANFACINE', 'Guanfacine (hydrochloride)', '29110-48-3']	245.012267	1.28119	positive	mcedrug	pluskal_fda_drugs_5005_D20_id
XFDJYSQDBULQSI-UHFFFAOYSA-N	XFDJYSQDBULQSI	CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O	CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O	doxapram	['doxapram', '309-29-5', 'Dopram', '1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one', 'Doxapramum', 'Docatone', 'Doxapram [USP:JAN]', 'Doxapramum [INN-Latin]', '2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-', '1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone', 'HSDB 3318', 'CHEBI:681848', '2-Pyrrolidinone, 1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-', 'EINECS 206-216-3', 'Doxapram (INN)', 'BRN 0628691', '1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one', '1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one', '2-Pyrrolidinone, 1-ethyl-4-(2-(4-morpholinyl)ethyl)-3,3-diphenyl-', 'UNII-94F3830Q73', 'AHR-619', '94F3830Q73', 'DTXSID2022963', '309-29-5 (free)', 'Doxapram (USP:JAN)', 'DOXAPRAM [INN]', 'Doxapramum (INN-Latin)', '1-ethyl-4- (2-morpholin-4-ylethyl)- 3,3-diphenyl-pyrrolidin-2-one', 'Doxapram (USP:INN:BAN:JAN)', 'Doxapram [USP:INN:BAN:JAN]', '1-Ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-2-pyrrolidinone', 'C24H30N2O2', '(+/-)-1-ETHYL-4-(2-MORPHOLINOETHYL)-3,3-DIPHENYL-2-PYRROLIDINONE', '1-ETHYL-4-(2-(4-MORPHOLINYL)ETHYL)-3,3-DIPHENYL-2-PYRROLIDINONE', '2-PYRROLIDINONE, 1-ETHYL-4-(2-(4-MORPHOLINYL)ETHYL)-3,3-DIPHENYL-, (+/-)-', 'Docatone (TN)', '(+-)-doxapram', 'Doxapram [INN:BAN]', 'NCGC00167459-01', '1-ethyl-4-(2-(morpholin-4-yl)ethyl)-3,3-diphenylpyrrolidin-2-one', 'Doxapram?', 'DOPREAM', '(+/-)-doxapram', 'DOXAPRAM [HSDB]', 'DOXAPRAM [JAN]', 'DOXAPRAM [MI]', 'DOXAPRAM [VANDF]', 'DOXAPRAM [WHO-DD]', 'CHEMBL1754', 'Oprea1_016788', 'SCHEMBL644504', 'DTXCID002963', 'GTPL7169', 'R07AB01', 'HMS3886I17', 'BCP04484', 'HY-B0551', 'BDBM50505297', 's5257', 'AKOS005266711', 'BCP9000625', 'CCG-268390', 'DB00561', 'SB18932', 'AC-12510', 'AC-30628', 'AS-76170', 'BCP0726000068', 'NS00001120', 'C15540', 'D07873', 'EN300-123060', 'AB00698528-03', 'AB00698528_07', 'Q737743', 'J-018198', 'BRD-A46179541-003-01-5', '1-Ethyl-4-(2-morpholin-4-yl-ethyl)-3,3-diphenyl-pyrrolidin-2-one', '1-Ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-2-pyrrolidinone #', 'Doxapram (hydrochloride hydrate)', '7081-53-0', 'doxapram', 'Doxapram (hydrochloride hydrate)', '7081-53-0']	378.230728	3.063880000000001	positive	mcedrug	pluskal_fda_drugs_5005_D20_id
OYSKUZDIHNKWLV-PRUAPSLNSA-N	OYSKUZDIHNKWLV	CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC	Clindamycin palmitate	['Clindamycin palmitate', 'clindamycin 2-palmitate', '36688-78-5', 'UNII-C501Z28AFG', 'C501Z28AFG', '[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate', 'L-threo-alpha-D-Galacto-octopyranoside, 4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-2-hexadecanoate, (2S-trans)-', 'Methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-l-2-pyrrolidinecarboxamido)-1-thio-l-threo-alpha-D-galacto-octopyranoside 2-palmitate', 'clindamycin-palmitate', 'CHEMBL1201289', 'DTXSID20190134', 'CHEBI:135866', 'C21594', 'AB01275479-01', 'Q27275195', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-2-HEXADECANOATE, (2S-TRANS)-', 'METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(1-METHYL-TRANS-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE 2-PALMITATE', 'Clindamycin palmitate (hydrochloride)', '25507-04-4', 'Clindamycin palmitate', 'Clindamycin palmitate (hydrochloride)', '25507-04-4']	662.409536	6.421700000000006	positive	mcedrug	pluskal_fda_drugs_5005_D20_id
UGDPYGKWIHHBMB-UHFFFAOYSA-N	UGDPYGKWIHHBMB	O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1	O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1	Lobenzarit	"['Lobenzarit', '63329-53-3', 'Lobenzarit [INN]', '2-((2-carboxyphenyl)amino)-4-chlorobenzoic acid', '2-[(2-carboxyphenyl)amino]-4-chlorobenzoic acid', '2-(2-carboxyanilino)-4-chlorobenzoic acid', 'Benzoic acid, 2-((2-carboxyphenyl)amino)-4-chloro-', '915EE91P39', 'Lobenzaritum', 'Lobenzaritum [INN-Latin]', ""4-Chlor-2,2'-iminodibenzoesaiure"", 'UNII-915EE91P39', 'LOBENZARIT [MI]', 'LOBENZARIT [WHO-DD]', 'SCHEMBL187951', ""4-chloro-2,2'-iminodibenzoate"", 'CHEMBL1986706', 'DTXSID20212709', 'CHEBI:135215', 'BDBM50591384', 'AKOS037647002', '111GE011', 'AS-71902', 'HY-124411', 'FT-0630737', '2-(2-carboxyphenylamino)-4-chlorobenzoic acid', 'F75214', 'A834330', 'Q6663655', '2-[(2-carboxyphenyl)amino]-4-chloranyl-benzoic acid', 'Lobenzarit', 'Lobenzarit', '63329-53-3']"	291.029835	2.609360000000001	both	mcedrug	pluskal_fda_drugs_5005_D20_id
RKEWSXXUOLRFBX-UHFFFAOYSA-N	RKEWSXXUOLRFBX	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1	Pimavanserin	"['Pimavanserin', '706779-91-1', 'ACP-103', '1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea', 'Pimavanserin [INN]', 'Pimavanserin free base', 'UNII-JZ963P0DIK', 'JZ963P0DIK', 'Pimavanserin(ACP-103)', 'Nuplazid (proposed trade name)', 'CHEBI:133017', '706779-91-1 (free base)', ""N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl) carbamide"", '1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea', ""N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl)carbamide"", 'pimavanserina', 'pimavanserine', 'pimavanserinum', 'Pimanavserin', '1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-{[4-(2-methylpropoxy)phenyl]methyl}urea', ""N-((4-fluorophenyl)methyl)-N-(1-methylpiperidin-4-yl)-N'-((4-(2-methylpropoxy)phenyl)methyl)urea"", ""N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea"", 'methyltrimethylacetate', 'AC-5273', '706782-28-7', 'PIMAVANSERIN [MI]', 'PIMAVANSERIN [WHO-DD]', 'SCHEMBL675165', 'GTPL8423', 'CHEMBL2111101', 'DTXSID90990906', 'N05AX17', 'RKEWSXXUOLRFBX-UHFFFAOYSA-N', 'BDBM139370', 'HMS3742A03', 'BCP11618', 'EX-A4895', 'AKOS015902593', 'CS-3378', 'DB05316', 'ME-0240', 'SB16963', 'NCGC00390656-01', 'NCGC00390656-02', 'HY-14557', 'NS00071545', 'A836958', 'EN300-19659487', 'J-503297', 'Q7194603', ""N-[(4-Fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N'-[[4-(2-methylpropoxy)phenyl]methyl]-urea; N-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide; Pimavanserin"", ""N-[(4-Fluorophenyl)Methyl]-N-(1-Methyl-4-piperidinyl)-N'-[[4-(2-Methylpropoxy)phenyl]Methyl]urea;"", 'Pimavanserin', 'Pimavanserin', '706779-91-1']"	427.263506	4.094670000000003	both	mcedrug	pluskal_fda_drugs_5005_D20_id
IKENVDNFQMCRTR-UHFFFAOYSA-N	IKENVDNFQMCRTR	Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1	Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1	Conivaptan	"['Conivaptan', '210101-16-9', 'Conivaptan [INN]', 'YM087', 'Conivaptan (INN)', 'CHEBI:681850', '0NJ98Y462X', 'UNII-0NJ98Y462X', ""4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide"", 'N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide', 'DTXSID80175220', ""[1,1'-Biphenyl]-2-carboxamide, N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-"", ""(1,1'-biphenyl)-2-carboxamide, N-(4-((4,5-dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)-"", ""(1,1'-Biphenyl)-2-carboxamide, N-(4-(4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)-"", ""4''-((4,5-dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide"", 'N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide', 'conivaptanum', 'N-(4-((2-methyl-4,5-dihydroimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)biphenyl-2-carboxamide', 'CONIVAPTAN [MI]', 'CONIVAPTAN [VANDF]', 'CHEMBL1755', 'CONIVAPTAN [WHO-DD]', 'SCHEMBL49815', 'GTPL2203', 'DTXCID3097711', 'BDBM85095', 'C03XA02', 'IKENVDNFQMCRTR-UHFFFAOYSA-N', 'HMS3745C21', 'BCP07817', 'PDSP1_001735', 'PDSP2_001718', 'AKOS015917893', 'AKOS027326517', 'CAS_151171', 'DB00872', 'NSC_151171', 'NCGC00345881-02', 'NCGC00345881-03', 'NCGC00345881-04', 'NCGC00345881-05', 'AC-30626', 'AM20090722', 'NS00070666', 'D07748', 'AB01565868_02', 'EN300-6481317', 'L001073', 'L001531', 'Q5161126', 'Z2588038959', ""4'-[(2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepin-6-yl)carbonyl]-2-phenylbenzanilide"", ""N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0,2,6]tetradeca-1(10),2(6),3,11,13-pentaene-9-carbonyl}phenyl)-[1,1'-biphenyl]-2-carboxamide"", 'N-[4-({4-methyl-3,5,9-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,11,13-pentaen-9-yl}carbonyl)phenyl]-2-phenylbenzamide', 'N-[4-(2-methyl-4, 5-dihydro-3H-imidazo[4, 5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide', 'N-[4-(2-methyl4,5-dihydro-3H-imidazo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide', ""N-[4-[(4,5-Dihydro-2-methylimidazo[4,5-d][benzazepin-6(1H)-yl)carbonyl]phenyl-[1,1'-biphenyl]-2-carboxamide hydrochloride"", 'Conivaptan hydrochloride', '168626-94-6', 'Conivaptan HCl', 'Vaprisol', 'YM 087', 'Conivaptan (hydrochloride)', 'CI-1025', 'Conivaptan hydrochloride [USAN]', 'YM-087', '8626-94-6', 'N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide hydrochloride', 'UNII-75L57R6X36', 'CHEBI:31430', 'Conivaptan HCl (Vaprisol)', '75L57R6X36', ""(1,1'-Biphenyl)-2-carboxamide, N-(4-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)-, monohydrochloride"", 'DTXSID70168585', ""[1,1'-Biphenyl]-2-carboxamide, N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-, hydrochloride (1:1)"", ""4'-((4,5-Dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide monohydrochloride"", ""N-(4-(2-methyl-1,4,5,6-tetrahydrobenzo[b]imidazo[4,5-d]azepine-6-carbonyl)phenyl)-[1,1'-biphenyl]-2-carboxamide hydrochloride"", 'N-[4-({4-methyl-3,5,9-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2(6),4,10,12-pentaen-9-yl}carbonyl)phenyl]-2-phenylbenzamide hydrochloride', 'N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride', 'CONIVAPTAN HYDROCHLORIDE (MART.)', 'CONIVAPTAN HYDROCHLORIDE [MART.]', ""4''-((4,5-DIHYDRO-2-METHYLIMIDAZO(4,5-D)(1)BENZAZEPIN-6(1H)-YL)CARBONYL)-2-BIPHENYLCARBOXANILIDE MONOHYDROCHLORIDE"", ""4'-[(2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepin-6-yl)-carbonyl]-2-phenylbenzanilide monohydrochloride"", 'SMR004701209', 'Vaprisol (TN)', 'N-(4-((2-methyl-4,5-dihydroimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)biphenyl-2-carboxamide hydrochloride', 'N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide hydrochloride', 'MLS006010030', 'MLS006010233', ""N-[4-[(4,5-Dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-[1,1'-Biphenyl]-2-carboxamide Hydrochloride"", 'SCHEMBL387232', 'CONIVAPTAN HCL [VANDF]', 'CHEMBL1201108', 'DTXCID9091076', 'BTYHAFSDANBVMJ-UHFFFAOYSA-N', 'Vaprisol, Conivaptan hydrochloride', 'BCP28426', 'EX-A1128', 'Conivaptan hydrochloride (JAN/USAN)', 'CONIVAPTAN HYDROCHLORIDE [MI]', 'HY-18347A', 'MFCD00945712', 'CONIVAPTAN HYDROCHLORIDE [JAN]', 'AKOS015994583', 'AKOS025401635', 'Vaprisol Dextrose In Plastic Container', 'CCG-269940', 'CS-2015', 'FE-0225', 'CONIVAPTAN HYDROCHLORIDE [WHO-DD]', 'AC-23918', 'AM20090724', 'FT-0657174', 'SW219215-1', 'CONIVAPTAN HYDROCHLORIDE [ORANGE BOOK]', 'D01236', 'A810997', 'J-010472', 'VAPRISOL IN 5% DEXTROSE IN PLASTIC CONTAINER', 'Q27114306', ""4'-[(2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepin-6-yl)carbonyl]-2-phenylbenzanilide hydrochloride"", ""N-(4-(2-methyl-1,4,5,6-tetrahydrobenzo[b]imidazo[4,5-d]azepine-6-carbonyl)phenyl)-[1,1'-biphenyl]-2-carboxamidehydrochloride"", 'N-(4-(2-Methyl-1,4,5,6-tetrahydroimidazo(4,5-d)(1)benzoazepine-6-carbonyl)phenyl)biphenyl-2-carboxamide monohydrochloride', ""N-[4-[(4,5-Dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-[1,1'-biphenyl]-2-carboxamide Hydrochloride (1:1); [1,1'-Biphenyl]-2-carboxamide, N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-, monohydrochloride (9CI); Conivaptan hydrochloride; Vaprisol; YM 087; conivaptan monohydrochloride"", 'N-[4-[(4,5-Dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-[1,1?-Biphenyl]-2-carboxamide Hydrochloride', 'Conivaptan', 'Conivaptan (hydrochloride)', '168626-94-6']"	498.205576	4.767220000000004	both	mcedrug	pluskal_fda_drugs_5005_D20_id
NCXMLFZGDNKEPB-FFPOYIOWSA-N	NCXMLFZGDNKEPB	CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O	C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O	NATAMYCIN	['NATAMYCIN', 'pimaricin', 'Tennecetin', 'Delvocid', 'Mycophyt', 'Synogil', 'Myprozine', '7681-93-8', 'Pimafucin', 'Pimaracin', 'Natacyn', 'Antibiotic A-5283', 'Natamycinum', 'Delvolan', 'Natamicina', 'Natamycine', 'CL 12,625', '8O0C852CPO', 'INS NO.235', 'INS-235', 'NSC-759167', 'Pimaricine', 'CL 12625', 'CL-12625', 'Delvopos', 'Natafucin', 'DTXCID301163', 'DTXSID6021163', 'E-235', 'Natamycin(Pimaricin)', 'MFCD00135085', 'Antibiotic A 5283', 'E 235', 'NATAMYCIN (MART.)', 'NATAMYCIN [MART.]', 'NATAMYCIN (USP-RS)', 'NATAMYCIN [USP-RS]', '16-(3-Amino-3,6-didesoxy-beta-D-mannopyranosyloxy)-5,6-epoxy-8,12,14-trihydroxy-26-methyl-2,10-dioxo-1-oxacyclohexacosa-3,17,19,21,23-pentaen-13-carbonsaeure', 'myuprozine', 'NATAMYCIN (USP MONOGRAPH)', 'NATAMYCIN [USP MONOGRAPH]', 'Pimarizin', '6,11,28-Trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid, 22-[(3-amino-3,6-dideoxy-.beta.-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-, (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-', 'Pimarizin [German]', 'Natamycine [INN-French]', 'Natamycinum [INN-Latin]', 'CHEBI:7488', 'Natamicina [INN-Spanish]', 'UNII-8O0C852CPO', 'Natamatrix', 'Natajen', 'Natamax', 'Natamycin [USAN:USP:INN:BAN]', 'NCGC00016686-01', '(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0~5,7~]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', '6,11,28-TRIOXATRICYCLO(22.3.1.05,7)OCTACOSA-8,14,16,18,20-PENTAENE-25-CARBOXYLIC ACID, 22-((3-AMINO-3,6-DIDEOXY-.BETA.-D-MANNOPYRANOSYL)OXY)-1,3,26-TRIHYDROXY-12-METHYL-10-OXO-, (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-', 'CAS-7681-93-8', 'EINECS 231-683-5', 'Pimaricin; Natamycin', 'NATAMYCIN [FCC]', 'NATAMYCIN [INN]', 'PIMARICIN [JAN]', 'NATAMYCIN [MI]', 'NATAMYCIN [INCI]', 'NATAMYCIN [USAN]', 'NATAMYCIN [VANDF]', 'NATAMYCIN [WHO-DD]', 'SCHEMBL18140', 'NATAMYCIN [ORANGE BOOK]', 'CHEMBL1200656', 'NCXMLFZGDNKEPB-FFPOYIOWSA-N', 'DTXCID501473823', 'EX-A1989', 'HY-B0133', 'PMR', 'Tox21_110561', 'BDBM50370755', 'AKOS030485970', '73 - Natamycin (pimaricin) in cheese', 'CS-1909', 'DB00826', 'NSC 759167', 'NICOTINAMIDE_ADENINE_DINUCLEOTIDE', 'Stereoisomer of 22-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo(22.3.1.0(sup 5,7))octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', 'NS00003340', 'Natamycin, VETRANAL(TM), analytical standard', 'NCGC00373238-02_C33H47NO13_Delvocid', 'EN300-22411493', 'Pimaricin preparation, ~2.5%, aqueous suspension', 'Q248466', 'Natamycin, United States Pharmacopeia (USP) Reference Standard', 'Pimaricin, from Streptomyces chattanoogensis, >=95% (HPLC)', 'Natamycin, Pharmaceutical Secondary Standard; Certified Reference Material', '(1R*,3S*,5R*,7R*,8E,12R*,14E,16E,18E,20E,22R*,24S*,25R*,26S*)-22-(3-Amino-3,6-dideoxy-beta-D-mannopyranosyloxy)-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo(22.3.1.05,7)octacosa-  8,14,16,18,20-pentaene-25-carboxylic acid', '(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo(22.3.1.0(5,7))octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', '(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', '(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0,5,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid', '(5R,7R,24S)-22R-[(3S-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1R,3S,26S-trihydroxy-12R-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8E,14E,16E,18E,20E-pentaene-25R-carboxylic acid', 'NATAMYCIN', 'Natamycin', '7681-93-8']	665.304741	0.1197000000000032	missing	mcedrug	pluskal_fda_drugs_5005_D21_id
NYNZQNWKBKUAII-KBXCAEBGSA-N	NYNZQNWKBKUAII	O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1	O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1	Larotrectinib	['Larotrectinib', 'LOXO-101', '1223403-58-4', 'ARRY-470', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'LOXO 101', 'Vitrakvi', 'ARRY 470', 'PF9462I9HX', 'BAY2757556', 'BAY-2757556', 'UNII-PF9462I9HX', 'LOXO101', '(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib (LOXO-101 free base)', '1-Pyrrolidinecarboxamide, N-(5-((2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxy-, (3S)-', 'example 14 (US8865698 B2)', 'example 14 [US8865698 B2]', '1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-', 'larotrectinibum', '(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib [INN]', 'LAROTRECTINIB [MI]', 'ARRY-470; larotrectinib', 'Larotrectinib (USAN/INN)', 'Larotrectinib [USAN:INN]', 'LAROTRECTINIB [USAN]', 'ARRY470', 'LAROTRECTINIB [WHO-DD]', 'AMY264', 'GTPL8909', 'SCHEMBL2241012', 'CHEMBL3889654', 'L01XE53', 'C21H22F2N6O2', 'NYNZQNWKBKUAII-KBXCAEBGSA-N', 'BDBM136597', 'DTXSID101020707', 'BCP16262', 'EX-A1981', 'MFCD28902192', 'NSC785570', 'NSC801004', 's5860', 'AKOS027338709', 'CS-5722', 'DB14723', 'NSC-785570', 'NSC-801004', 'AC-33660', 'AS-35231', 'HY-12866', 'NS00133777', 'D11137', 'EN300-7411765', 'US8865698, 14', 'Q27081513', 'ARRY-470;ARRY 470 : LOXO-101; LOXO101; Larotrectinib', '(3S)-N-(5-((2R)-2-(2,5-DIFLUOROPHENYL)PYRROLIDIN- 1-YL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)-3-HYDROXYPYRROLIDINE- 1-CARBOXAMIDE', '(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine- 1-carboxamide', '(3S)-N-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-pyrrolidine-1-carboxamide', '(S)-N-(5 -((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin -1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)-pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3 yl)-3-hydroxypyrrolidine-1-carboxamide', '3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib', 'Larotrectinib', '1223403-58-4']	428.17723	1.91736	both	mcedrug	pluskal_fda_drugs_5005_D21_id
RMEDXOLNCUSCGS-UHFFFAOYSA-N	RMEDXOLNCUSCGS	O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	droperidol	['droperidol', '548-73-2', 'Dehydrobenzperidol', 'Droleptan', 'Inapsine', 'Dridol', 'Properidol', 'Sintodril', 'Sintosian', 'Halkan', 'Inapsin', 'Vetkalm', 'Deidrobenzperidolo', 'Inopsin', 'McN-JR-4749', 'Inappin', 'Innovan', 'Innovar', 'Inoval', 'Droperidolo', 'Droperidolum', 'Dehidrobenzperidol', 'Dihidrobenzperidol', 'Dehydrobenzoperidol', 'Leptofen', 'Thalamanol', 'Thalamonal', 'Innovar-vet', 'R-4749', 'McN-JR 4749', 'NSC 169874', 'R 4749', 'Droperidolum [INN-Latin]', 'component of Innovar', '1-(1-(3-(p-Fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone', 'CCRIS 9070', 'HSDB 3320', '1-(1-(4-(p-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone', '3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one', 'R4749', 'EINECS 208-957-8', 'UNII-O9U0F09D5X', 'NSC-169874', 'BRN 0579168', 'CHEBI:4717', 'O9U0F09D5X', 'DTXSID6022973', 'NSC169874', '2H-Benzimidazol-2-one, 1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridinyl)-1,3-dihydro-', 'CHEMBL1108', '1-[1-[3-(p-Fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone', 'MLS000028671', 'DTXCID302973', '1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one', '2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-', 'INNOVAR COMPONENT DROPERIDOL', '5-24-02-00388 (Beilstein Handbook Reference)', 'MFCD00083290', 'DROPERIDOL COMPONENT OF INNOVAR', '1-{1-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1,3-dihydro-benzoimidazol-2-one', 'Droperidol [USAN:USP:INN:BAN:JAN]', 'NCGC00016504-01', 'CAS-548-73-2', 'Droperidolo [DCIT]', 'SMR000058855', 'Droperidolum (INN-Latin)', 'DROPERIDOL (MART.)', 'DROPERIDOL [MART.]', '2-Benzimidazolinone, 1-(1-(3-(p-fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-', 'DROPERIDOL (USP-RS)', 'DROPERIDOL [USP-RS]', 'C22H22FN3O2', '1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridinyl)-1,3-dihydro-2H-benzimidazol-2-one', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl}-2,3-dihydro-1H-benzo[d]imidazol-2-one', 'DROPERIDOL (EP MONOGRAPH)', 'DROPERIDOL [EP MONOGRAPH]', 'Neurolidol', 'DROPERIDOL (USP MONOGRAPH)', 'DROPERIDOL [USP MONOGRAPH]', 'Ina.psi.ne', 'Droperidol (USAN:USP:INN:BAN:JAN)', 'Ina.psi.n', 'Ino.psi.n', '1-[1-[4-(p-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone', '2-Benzimidazolinone, 1-[1-[3-(p-fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl]-', 'Droleptan (TN)', '1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', '3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one', 'SR-05000001546', 'INAPSINE (TN)', '1-(1-[3-(p-fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone', '1-(1-(4-(4-Fluoro-phenyl)-4-oxo-butyl)-1,2,3,6-tetrahydro-pyridin-4-yl)-1,3-dihydro-benzoimidazol-2-one', '1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridinyl)-2,3-dihydro-1H-benzo(d)imidazol-2-one', '1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one', '1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-2h-benzimidazol-2-one', 'Droperidol; 1-[1-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one', 'Prestwick_705', 'Innovar (Salt/Mix)', 'HS-0065', 'Leptanal (Salt/Mix)', 'Leptofen (Salt/Mix)', 'Spectrum_001220', 'Thalamonal (Salt/Mix)', 'DROPERIDOL [MI]', 'DROPERIDOL [INN]', 'DROPERIDOL [JAN]', 'Innovar-vet (Salt/Mix)', 'Opera_ID_1751', 'Prestwick0_000360', 'Prestwick1_000360', 'Prestwick2_000360', 'Prestwick3_000360', 'Spectrum2_001386', 'Spectrum3_001426', 'Spectrum4_000407', 'Spectrum5_001305', 'DROPERIDOL [HSDB]', 'DROPERIDOL [USAN]', 'DROPERIDOL [VANDF]', 'DROPERIDOL [WHO-DD]', 'SCHEMBL41426', 'BSPBio_000459', 'BSPBio_003132', 'KBioGR_000674', 'KBioSS_001700', 'MLS000758203', 'MLS001148120', 'MLS001424134', 'MLS002153445', 'DivK1c_000103', 'SPECTRUM1501002', 'SPBio_001372', 'SPBio_002380', 'BPBio1_000505', 'Droperidol (JP17/USP/INN)', 'GTPL7172', 'DROPERIDOL [GREEN BOOK]', 'DROPERIDOL [ORANGE BOOK]', 'HMS500F05', 'KBio1_000103', 'KBio2_001700', 'KBio2_004268', 'KBio2_006836', 'KBio3_002352', 'N01AX01', 'N05AD08', 'NINDS_000103', 'HMS1569G21', 'HMS1921B03', 'HMS2051L06', 'HMS2092O16', 'HMS2096G21', 'HMS2232M09', 'HMS3374B05', 'HMS3393L06', 'HMS3652M12', 'HMS3713G21', 'HMS3885N03', 'Pharmakon1600-01501002', 'HY-B1240', 'Tox21_110461', 'BDBM50017705', 'CCG-39004', 'NSC757819', 's4096', 'AKOS015960779', 'Tox21_110461_1', 'AC-3537', 'CCG-101004', 'CS-4886', 'DB00450', 'NC00254', 'NSC-757819', '1-1-[3-(p-Fluorobenzoyl)propyl]-1,2,3,6-tetrahydro-4-pyridyl-2-benzimidazolinone', '3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one', 'IDI1_000103', 'NCGC00016504-02', 'NCGC00016504-03', 'NCGC00016504-04', 'NCGC00016504-05', 'NCGC00016504-06', 'NCGC00016504-09', 'NCGC00016504-17', 'NCGC00094884-01', 'NCGC00094884-02', 'SBI-0051628.P002', 'Droperidol 1.0 mg/ml in Dimethyl Sulfoxide', 'NS00000026', 'SW220019-1', 'D00308', 'EN300-127036', 'F17346', 'AB00052191_04', 'AB00052191_05', 'WLN: T56 BMVNJ D3- DT6N CUTJ A3VR DF', 'A830387', 'L001006', 'Q174259', 'SR-05000001546-1', 'SR-05000001546-2', 'SR-05000001546-3', 'W-105600', 'BRD-K97158071-001-05-8', 'BRD-K97158071-001-08-2', 'Z1592690523', 'Droperidol, British Pharmacopoeia (BP) Reference Standard', 'Droperidol, European Pharmacopoeia (EP) Reference Standard', 'Droperidol, United States Pharmacopeia (USP) Reference Standard', '2H-Benzimidazol-2-one,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-', '1-[1-[3-(p-Fluorobenzoyl)propyl]-1,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone', '1-[1-[4-(p-Fluorophenyl)-4-oxobutyl]-1,3,6-tetrahydro-4-pyridyl]-2-benzimidazolinone', '1-1-[3-(p-Fluorobenzoyl)propyl]-1,3,6-tetrahydro-4-pyridyl-2-benzimidazolinone', 'gamma-[4-(2-oxo-1-benzimidazolinyl)-1,2,3,6-tetrahydro-1-pyridyl]-p-fluorobutyrophenone', '1-(1-(4-(P-FLUOROPHENYL-4-OXOBUTYL)-1,2,3,6-TETRAHYDRO- 4-PYRIDYL)-2-BENZIMIDAZOLINONE', '1-(4-fluorophenyl)-4-[4-(2-hydroxy-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]butan-1-one', '1-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyridin-4-yl]-3H-benzoimidazol-2-one', '1-{1-[4-(4-Chloro-phenyl)-4-oxo-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1,3-dihydro-benzoimidazol-2-one(Droperidol)', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,5,6-tetrahydropyridin-4-yl] -1,3-dihydro-2H-benzimidazol}-2-one', '3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one', 'USS', 'droperidol', 'Droperidol', '548-73-2']	379.169605	4.095160000000003	both	mcedrug	pluskal_fda_drugs_5005_D21_id
FLNXBVJLPJNOSI-UHFFFAOYSA-N	FLNXBVJLPJNOSI	Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1	Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1	cloperastine	['cloperastine', '3703-76-2', 'Cloperastine [INN]', '1-(2-((4-chlorophenyl)(phenyl)methoxy)ethyl)piperidine', '1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine', 'EINECS 223-042-3', 'HT-11', 'LevocloperastineIH', '69M5L7BXEK', 'Piperidine, 1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]-', 'Cloperastine (hydrochloride)', 'Cloperastine (INN)', 'NSC-758635', 'Piperidine, 1-(2-((4-chlorophenyl)phenylmethoxy)ethyl)-', '1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine', 'Cloperastina', 'Cloperastinum', 'Cloperastinum [INN-Latin]', 'Cloperastina [INN-Spanish]', 'HT 11', 'UNII-69M5L7BXEK', 'BRN 0275589', '1-(2-[(p-Chloro-.alpha.-phenylbenzyl)oxy]ethyl)piperidine', '1-(2-((P-CHLORO-.ALPHA.-PHENYLBENZYL)OXY)ETHYL)PIPERIDINE', '1-(2-((4-Chlorophenyl)phenylmethoxy)ethyl)piperidine', 'cloperastine-fendizoate', 'Piperidine, 1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]-, hydrochloride', 'Spectrum_001570', 'Prestwick0_000793', 'Prestwick1_000793', 'Prestwick2_000793', 'Prestwick3_000793', 'Spectrum2_001596', 'Spectrum3_001895', 'Spectrum4_000844', 'Spectrum5_001448', 'CLOPERASTINE [MI]', 'BSPBio_000926', 'BSPBio_003430', 'CLOPERASTINE [MART.]', 'KBioGR_001447', 'KBioSS_002050', '5-20-02-00105 (Beilstein Handbook Reference)', 'CLOPERASTINE [WHO-DD]', 'DivK1c_000840', 'SCHEMBL284715', 'SPBio_001592', 'SPBio_002865', 'BPBio1_001020', 'CHEMBL415087', '1- 2-((p-Chloro-alpha-phenylbenzyl)oxy)ethyl piperidine', '1-{2-((p-Chloro-alpha-phenylbenzyl)oxy)ethyl}piperidine', 'DTXSID7048532', 'CHEBI:94448', 'KBio1_000840', 'KBio2_002050', 'KBio2_004618', 'KBio2_007186', 'KBio3_002933', 'NINDS_000840', 'Piperidine, 1-(2-((p-chloro-alpha-phenylbenzyl)oxy)ethyl)-', 'BDBM50237287', 'AKOS005577799', 'DB09002', 'NSC 758635', 'IDI1_000840', 'NCGC00178069-01', 'NCGC00178069-02', 'NCGC00178069-03', 'SBI-0051861.P002', 'AB00053681', 'VU0244436-2', 'D03557', 'AB00053681_08', 'EN300-18567806', 'Q2055825', 'BRD-A80908310-003-05-4', 'BRD-A80908310-003-08-8', '1-[2-[(4-chlorophenyl)-phenyl-methoxy]ethyl]piperidine', '1-(2-[(4-Chlorophenyl)(phenyl)methoxy]ethyl)piperidine #', 'Piperidine, 1-(2-((p-chloro-.alpha.-phenylbenzyl)oxy)ethyl)-', '14984-68-0', 'cloperastine', 'Cloperastine (hydrochloride)', '14984-68-0']	329.154642	4.822480000000004	positive	mcedrug	pluskal_fda_drugs_5005_D21_id
VAOCPAMSLUNLGC-UHFFFAOYSA-N	VAOCPAMSLUNLGC	Cc1ncc([N+](=O)[O-])n1CCO	Cc1ncc([N+](=O)[O-])n1CCO	metronidazole	"['metronidazole', '443-48-1', 'Flagyl', 'Metronidazol', '2-Methyl-5-nitroimidazole-1-ethanol', 'Anagiardil', 'Gineflavir', 'Deflamon', 'Orvagil', 'MetroGel', 'Novonidazol', 'Meronidal', 'Metronidaz', 'Mexibol', 'Trichazol', 'Bayer 5360', 'Metronidazolo', 'Acromona', 'Flagemona', 'Flagesol', 'Giatricol', 'Protostat', 'Sanatrichom', 'Takimetol', 'Trichocide', 'Trichomol', 'Trichopol', 'Tricocet', 'Trikacide', 'Trikamon', 'Trikojol', 'Trikozol', 'Trivazol', 'Vertisal', 'Wagitran', 'Arilin', 'Atrivyl', 'Danizol', 'Efloran', 'Elyzol', 'Entizol', 'Flagil', 'Monagyl', 'Monasin', 'Trichex', 'Trimeks', 'Vagilen', 'Vagimid', 'Bexon', 'Clont', 'Eumin', 'Klion', 'Klont', 'MetroCream', 'MetroLotion', 'Nalox', 'neo-Tric', 'Tricowas B', 'MetroGel-Vaginal', '2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol', 'Metromidol', 'Deflamon-wirkstoff', 'Satric', 'Tricom', 'CONT', 'NIDA', 'Noritate', 'Trichopal', 'Fossyol', 'Flagyl Er', 'Methronidazole', 'Metronidazolum', 'Flegyl', 'Metro I.V.', '1H-Imidazole-1-ethanol, 2-methyl-5-nitro-', 'Metrolyl', 'Vandazole', 'Zadstat', 'RP 8823', 'NSC-50364', 'Metrolag', 'Metrotop', 'Rathimed', '1-(2-Hydroxyethyl)-2-methyl-5-nitroimidazole', 'Metric 21', 'Tricho cordes', ""Trichomonacid 'pharmachim'"", 'Tricho-gynaedron', '2-(2-methyl-5-nitroimidazol-1-yl)ethanol', 'Metronidazole in Plastic Container', 'SC 10295', '2-Methyl-1-(2-hydroxyethyl)-5-nitroimidazole', '2-Methyl-3-(2-hydroxyethyl)-4-nitroimidazole', 'Zidoval', '1-(beta-Ethylol)-2-methyl-5-nitro-3-azapyrrole', 'Flagyl I.V. RTU', '1-(2-Hydroxy-1-ethyl)-2-methyl-5-nitroimidazole', 'Metro I.V. In Plastic Container', 'Caswell No. 579AA', '2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol', '1-Hydroxyethyl-2-methyl-5-nitroimidazole', 'Metronidazol [INN-Spanish]', 'Metronidazolum [INN-Latin]', '1-(beta-Hydroxyethyl)-2-methyl-5-nitroimidazole', '2-(2-methyl-5-nitro-1-imidazolyl)ethanol', 'CCRIS 410', 'MFCD00009750', 'NSC 50364', 'FLAGYL I.V. RTU IN PLASTIC CONTAINER', '1-(beta-Oxyethyl)-2-methyl-5-nitroimidazole', 'HSDB 3129', 'Imidazole-1-ethanol, 2-methyl-5-nitro-', 'BAY-5360', 'NSC69587', 'EINECS 207-136-1', 'NSC 69587', 'NSC-69587', 'EPA Pesticide Chemical Code 120401', 'UNII-140QMO216E', 'RP-8823', 'BRN 0611683', 'BAYER-5360', 'CHEBI:6909', 'DTXSID2020892', '140QMO216E', '2-(2-methyl-5-nitro-imidazol-1-yl)ethanol', 'NSC50364', 'DTXCID20892', 'MLS000028590', '5-23-05-00063 (Beilstein Handbook Reference)', 'Metro Gel', 'PYLERA COMPONENT METRONIDAZOLE', 'HELIDAC COMPONENT METRONIDAZOLE', 'METRONIDAZOLE COMPONENT OF PYLERA', 'giniflavir', 'NCGC00016446-06', 'CAS-443-48-1', 'Metronidazole [USAN:USP:INN:BAN:JAN]', 'METRONIDAZOLE COMPONENT OF HELIDAC', 'SMR000058175', 'Metronidazolo [DCIT]', 'Metronidazol (INN-Spanish)', 'Metronidazolum (INN-Latin)', 'METRONIDAZOLE (IARC)', 'METRONIDAZOLE [IARC]', ""Mexibol 'silanes'"", 'METRONIDAZOLE (MART.)', 'METRONIDAZOLE [MART.]', '1-(.beta.-Ethylol)-2-methyl-5-nitro-3-azapyrrole', '1-(.beta.-Hydroxyethyl)-2-methyl-5-nitroimidazole', 'METRONIDAZOLE (USP-RS)', 'METRONIDAZOLE [USP-RS]', 'Flagyl 375', 'Trichobrol', 'Florazole', 'Mepagyl', 'Nidagyl', 'Rosased', 'METRONIDAZOLE (EP IMPURITY)', 'METRONIDAZOLE [EP IMPURITY]', 'METRONIDAZOLE (EP MONOGRAPH)', 'METRONIDAZOLE (USP IMPURITY)', 'METRONIDAZOLE [EP MONOGRAPH]', 'METRONIDAZOLE [USP IMPURITY]', 'WLN: T5N CNJ A2Q B1 ENW', 'METRONIDAZOLE (USP MONOGRAPH)', 'METRONIDAZOLE [USP MONOGRAPH]', 'Noritate (TN)', 'Metronidazole (USAN:USP:INN:BAN:JAN)', 'Metro cream & gel', 'Flagyl (TN)', 'WLN: T6NTJ DQ ANU1- ET5N CNJ A1 BNW', 'SR-01000000244', 'Polibiotic', 'Givagil', 'Metroplex', 'Nuvessa', 'Rosaced', 'Trikhopol', 'Donnan', 'Flazol', 'MetroCleanse', 'Rosaclear System', ""Mexibol'silanes'"", 'CB-01-14 MMX', 'Metro IV', 'Vandazole (TN)', 'Metronidazole,(S)', 'Prestwick_334', 'metronidazole vaginal', 'Nuvessa (TN)', '2 Methyl 5 nitroimidazole 1 ethanol', 'IDR-90105', 'LIKMEZ', 'Metronidazole250 mg', 'Metronidazole500 mg', 'Cimetrol 500LPCI', 'Metronidazole, BioXtra', 'Metronidazole (Flagyl)', 'Spectrum_001035', 'HELIDAC (Salt/Mix)', '2-(2-methyl-5-nitroimidazolyl)ethan-1-ol', ""Trichomonacid'pharmachim'"", 'Maybridge1_001999', 'Metronidazole Topical Gel', 'Opera_ID_1585', 'Prestwick0_000081', 'Prestwick1_000081', 'Prestwick2_000081', 'Prestwick3_000081', 'Spectrum2_000883', 'Spectrum3_000506', 'Spectrum4_000060', 'Spectrum5_001289', 'M0924', 'METRONIDAZOLE [MI]', 'CHEMBL137', 'Metronidazole Topical Cream', 'METRONIDAZOLE [INN]', 'METRONIDAZOLE [JAN]', 'METRONIDAZOLE [HSDB]', 'METRONIDAZOLE [USAN]', 'NCIOpen2_000337', 'SCHEMBL23042', 'BSPBio_000002', 'BSPBio_002031', 'KBioGR_000559', 'KBioSS_001515', 'METRONIDAZOLE [VANDF]', 'Metronidazole250 mg250 mg', 'Metronidazole500 mg500 mg', 'MLS000758286', 'MLS001424018', 'BIDD:GT0107', 'DivK1c_000007', 'SPECTRUM1500412', 'SPBio_000666', 'SPBio_001941', 'METRONIDAZOLE [WHO-DD]', 'METRONIDAZOLE [WHO-IP]', 'BPBio1_000004', 'Flagyl I.V. RTU (Salt/Mix)', 'BCBcMAP01_000184', 'GTPL10914', 'HMS500A09', 'HMS547C19', 'KBio1_000007', 'KBio2_001515', 'KBio2_004083', 'KBio2_006651', 'KBio3_001531', 'A01AB17', 'D06BX01', 'G01AF01', 'J01XD01', 'Metronidazole (JP17/USP/INN)', 'P01AB01', 'Metronidazole, analytical standard', 'NINDS_000007', 'HMS1568A04', 'HMS1920N19', 'HMS2051G07', 'HMS2090B19', 'HMS2091F14', 'HMS2095A04', 'HMS2231E11', 'HMS3373O05', 'HMS3393G07', 'HMS3655E22', 'HMS3712A04', 'Pharmakon1600-01500412', 'METRONIDAZOLE [ORANGE BOOK]', 'BCP13757', 'HY-B0318', 'Metronidazole Vaginal Gel, 0.75%', 'Tox21_110441', 'Tox21_202413', 'Tox21_302794', 'BDBM50375309', 'CCG-40016', 'FP-250', 'NSC757118', 's1907', 'Metronidazole 2.0 mg/ml in Methanol', 'AKOS000269646', 'AKOS005169650', 'Tox21_110441_1', 'DB00916', 'KS-5140', 'NC00020', 'NSC-757118', 'IDI1_000007', 'SMP1_000189', 'USEPA/OPP Pesticide Code: 120401', 'NCGC00016446-01', 'NCGC00016446-02', 'NCGC00016446-03', 'NCGC00016446-04', 'NCGC00016446-05', 'NCGC00016446-07', 'NCGC00016446-08', 'NCGC00016446-09', 'NCGC00016446-11', 'NCGC00016446-12', 'NCGC00016446-17', 'NCGC00022059-03', 'NCGC00022059-04', 'NCGC00022059-05', 'NCGC00256513-01', 'NCGC00259962-01', 'AC-23968', 'SY002821', 'SBI-0051447.P003', 'Metronidazole, SAJ first grade, >=99.0%', 'AB00052046', 'NS00000210', 'SW196613-4', 'EN300-16851', 'C07203', 'D00409', 'AB00052046-17', 'AB00052046_18', 'AB00052046_19', 'A826552', 'Metronidazole, VETRANAL(TM), analytical standard', 'Q169569', '2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol #', 'Metronidazole, Antibiotic for Culture Media Use Only', 'Q-201403', 'SR-01000000244-4', 'SR-01000000244-5', 'BRD-K52020312-001-05-2', 'BRD-K52020312-001-15-1', 'METRONIDAZOLE BENZOATE IMPURITY A [EP IMPURITY]', 'Z87001124', 'F1773-0073', 'Metronidazole, certified reference material, TraceCERT(R)', 'Metronidazole, British Pharmacopoeia (BP) Reference Standard', 'Metronidazole, European Pharmacopoeia (EP) Reference Standard', 'Metronidazole, United States Pharmacopeia (USP) Reference Standard', 'Metronidazole, Pharmaceutical Secondary Standard; Certified Reference Material', '56010-45-8', 'metronidazole', 'Metronidazole', '443-48-1']"	171.064391	-0.3433000000000001	both	mcedrug	pluskal_fda_drugs_5005_D21_id
DWYRIWUZIJHQKQ-SANMLTNESA-N	DWYRIWUZIJHQKQ	Cn1cc(-c2cn3ncnc(N4CCN(c5ncc(C(C)(N)c6ccc(F)cc6)cn5)CC4)c3c2)cn1	Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c3c2)cn1	Avapritinib	['Avapritinib', 'BLU-285', '1703793-34-3', 'Ayvakit', 'Ayvakyt', 'BLU285', 'Avapritinib [INN]', '(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine', '513P80B4YJ', 'BLU-285 (Avapritinib)', 'UNII-513P80B4YJ', '(S)-1-(4-Fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl)pyrimidin-5-yl)ethan-1-amine', 'C-366', '70C366', 'X720776', 'X-720776', '(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine', '(1S)-1-(4-Fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo(2,1-f)(1,2,4)triazin-4-yl)-1-piperazinyl)-5-pyrimidinyl)ethanamine', '(1S)-1-(4-fluorophenyl)-1-(2-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl}pyrimidin-5-yl)ethan-1-amine', '(S)-1-(4-FLUOROPHENYL)-1-(2-(4-(6-(1-METHYL-1H-PYRAZOL-4-YL)PYRROLO(2,1-F)(1,2,4)TRIAZIN-4-YL)PIPERAZIN-YL)PYRIMIDIN-5-YL)ETHAN-1-AMINE', 'avapritinibum', 'MFCD31544325', '(1S)-1-(4-FLUOROPHENYL)-1-(2-(4-(6-(1-METHYL-1H-PYRAZOL-4-YL)PYRROLO(2,1-F)(1,2,4)TRIAZIN-4-YL)PIPERAZIN-1-YL)PYRIMIDIN-5-YL)ETHAN-1-AMINE', '9JI', 'Ayvakit (TN)', 'AVAPRITINIB [MI]', 'Avapritinib (USAN/INN)', 'AVAPRITINIB [USAN]', 'Avapritinib (BLU-285)', 'AVAPRITINIB [WHO-DD]', 'CHEMBL4204794', 'SCHEMBL16652297', 'GTPL10368', 'AVAPRITINIB [ORANGE BOOK]', 'BLU 285', 'BDBM469269', 'DTXSID301027935', 'AMY16753', 'EX-A1366', 'US10807985, Compound 44', 'CS3007', 'NSC801082', 's8553', 'AKOS037648993', 'CCG-269677', 'CS-7577', 'DB15233', 'NSC-801082', 'AC-31598', 'BB166456', 'BS-16206', 'HY-101561', 'D11279', 'EN300-25382569', 'PDGFR alpha/KIT Mutant-specific Inhibitor BLU-285', 'Q29213676', '(S)-1-(4-fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl)pyrimidin-5-yl)ethanamine', '(S)-1-(4-fluorophenyl)-1-(2-(4-(6-(1-methyl-1Hpyrazol-4-yl)pyrrolo(2,1-f)(1,2,4)triazin-4-yl)piperazin-yl)pyrimidin-5-yl)ethan-1-amine', '5-PYRIMIDINEMETHANAMINE, .ALPHA.-(4-FLUOROPHENYL)-.ALPHA.-METHYL-2-(4-(6-(1-METHYL-1H-PYRAZOL-4-YL)PYRROLO(2,1-F)(1,2,4)TRIAZIN-4-YL)-1-PIPERAZINYL)-, (.ALPHA.S)-', '5-PYRIMIDINEMETHANAMINE, alpha-(4-FLUOROPHENYL)-alpha-METHYL-2-(4-(6-(1-METHYL-1H-PYRAZOL-4-YL)PYRROLO(2,1-F)(1,2,4)TRIAZIN-4-YL)-1-PIPERAZINYL)-, (alphaS)-', 'Avapritinib', 'Avapritinib', '1703793-34-3']	498.240419	1.1428300000000011	positive	mcedrug	pluskal_fda_drugs_5005_D21_id
PTOIAAWZLUQTIO-GXFFZTMASA-N	PTOIAAWZLUQTIO	CCC(=O)NCC1CC1c1c2CCOc2ccc1	CCC(=O)NC[C@@H]1C[C@H]1c1c2CCOc2ccc1	Tasimelteon	['Tasimelteon', '609799-22-6', 'Hetlioz', 'VEC-162', 'BMS-214778', 'VEC 162', 'BMS 214778', 'tasimelteonum', 'UNII-SHS4PU80D9', 'SHS4PU80D9', 'BMS214778', 'CHEBI:79042', 'HETLIOZ LQ', 'BMS-214,778', 'DTXSID70209826', 'N-(((1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl)methyl)propionamide', 'N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide', 'N-{[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl}propanamide', 'TASIMELTEON (MART.)', 'TASIMELTEON [MART.]', 'N-((2-(2,3-dihydro-4-benzofuranyl)cyclopropyl)methyl)propanamide', 'N-(((1R,2R)-2-(2,3-Dihydro-1-benzofuran-4-yl)cyclopropyl)methyl)propanamide', 'Propanamide, N-(((1R,2R)-2-(2,3-dihydro-4-benzofuranyl)cyclopropyl)methyl)-', 'Tasimelteon [USAN]', 'Tasimelteon [USAN:INN]', 'HetliozLQ', 'N-([(1r,2r)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl)propanamide', 'BMS-214778;VEC-162', 'Hetlioz (TN)', 'TASIMELTEON [MI]', 'TASIMELTEON [INN]', 'Tasimelteon (USAN/INN)', 'TASIMELTEON [VANDF]', 'TASIMELTEON [WHO-DD]', 'GTPL7393', 'SCHEMBL3505912', 'CHEMBL2103822', 'Tasimelteon, >=98% (HPLC)', 'AMY6925', 'DTXCID20132317', 'N05CH03', 'TASIMELTEON [ORANGE BOOK]', 'PTOIAAWZLUQTIO-GXFFZTMASA-N', 'HMS3885L17', 'BCP07180', 'EX-A2729', 'MFCD09033789', 's4281', 'AKOS025149360', 'AC-6143', 'CCG-266915', 'CS-5512', 'DB09071', 'NCGC00522560-01', 'AS-35291', 'HY-14803', 'NS00034514', 'T3813', 'D09388', 'EN300-20605494', 'Q7687250', '(trans)-N-[[2-(2,3-dihydrobenzofuran-4-yl) cyclopropyl]methyl]propanamide', '(trans)-N-[[2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]methyl]propanamide', '(-)-(trans)-N-[[2-(2,3-Dihydrobenzofuran-4-yl)cycloprop-1-yl] methyl]propanamide', 'Tasimelteon', 'Tasimelteon', '609799-22-6']	245.141579	1.6793699999999998	positive	mcedrug	pluskal_fda_drugs_5005_D21_id
NGOGFTYYXHNFQH-UHFFFAOYSA-N	NGOGFTYYXHNFQH	O=S(=O)(c1c2ccncc2ccc1)N1CCCNCC1	O=S(=O)(c1c2ccncc2ccc1)N1CCCNCC1	Fasudil	['Fasudil', '103745-39-7', 'ha-1077', 'HA 1077', 'AT 877', 'AT-877', 'HA1077', 'Fasudil [INN]', 'Fasudilum', '1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-', '1-(5-Isoquinolinesulfonyl)homopiperazine', '5-(1,4-diazepan-1-ylsulfonyl)isoquinoline', '5-(1,4-diazepane-1-sulfonyl)isoquinoline', 'AT877', 'Hexahydro-1-(5-isoquinolinylsulfonyl)-1H-1,4-diazepine', 'Q0CH43PGXS', '5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE', 'NSC-759827', 'Fasudil dihydrochloride', 'CHEMBL38380', 'ZK-258594', '5-((1,4-diazepan-1-yl)sulfonyl)isoquinoline', 'Fasudil (INN)', 'Hexahydro-1-(5-isoquinolylsulfonyl)-1H-1,4-diazepine', 'Fasudilum [INN-Latin]', '5-[(Hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]isoquinoline', 'BRD7868', 'BRD-7868', 'M77', 'MFCD00866182', 'NCGC00018100-04', 'UNII-Q0CH43PGXS', '5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL)ISOQUINOLINE', '2esm', '2gni', 'dihydrochloride fasudil', 'Kinome_3390', 'Kinome_3391', 'Tocris-0541', '1q8w', 'BiomolKI_000038', 'FASUDIL [MI]', 'FASUDIL [WHO-DD]', 'BiomolKI2_000046', 'Fasudil (HA-1077)', 'SCHEMBL4674', 'BSPBio_001111', 'KBioGR_000451', 'KBioSS_000451', 'MLS006011953', 'cid_163751', 'GTPL5181', 'DTXSID4048569', 'BDBM14027', 'CHEBI:43871', 'KBio2_000451', 'KBio2_003019', 'KBio2_005587', 'KBio3_000841', 'KBio3_000842', 'NGOGFTYYXHNFQH-UHFFFAOYSA-N', 'BCPP000234', 'Bio2_000386', 'Bio2_000866', 'HMS1362G13', 'HMS1792G13', 'HMS1990G13', 'HMS2089F13', 'HMS3264M10', 'Pharmakon1600-01502366', 'BCP26821', 'HY-10341A', 'NSC759827', 'NSC800098', 'AKOS009604905', 'AC-4279', 'AT27735', 'BCP9000678', 'CCG-100642', 'DB08162', 'NSC 759827', 'NSC-800098', 'IDI1_002141', 'SMP2_000083', 'NCGC00018100-01', 'NCGC00018100-02', 'NCGC00018100-03', 'NCGC00018100-05', 'NCGC00018100-06', 'NCGC00018100-07', 'NCGC00024299-02', 'NCGC00024299-04', 'NCGC00024299-05', '1-(5-Isoquinolinesulphonyl)homopiperazine', '1-(5-Isoquinolinylsulfonyl)homopiperazine', '1-(isoquinoline-5-sulfonyl)homopiperazine', 'AS-70114', 'SMR002529471', 'FT-0602399', 'NS00068123', 'EN300-68842', 'D07941', 'MLS-0003155.0001', 'AB00490076-08', 'AB00490076_09', '1-(5-Isoquinolylsulfonyl)-1,4-diazaperhydroepine', 'Q5437132', 'BRD-K76617868-001-02-2', 'BRD-K76617868-001-03-0', 'BRD-K76617868-300-03-6', 'BRD-K76617868-300-04-4', 'Fasudil; (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE', 'hexahydro-1-(5-isoquinolinesulfonyl)-1h-1,4-diazepine', 'N-(5-ISOQUINOLINESULFONYL)-1,4-PERHYDRODIAZEPINE', 'Z432085130', '1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)- (9CI)', 'AT 877; AT-877; AT877; HA 1077; HA-1077; HA1077', 'ISOQUINOLINE, 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL)-', 'Fasudil (Hydrochloride)', '105628-07-7', 'Fasudil', 'Fasudil (Hydrochloride)', '105628-07-7']	291.104148	0.6823699999999999	positive	mcedrug	pluskal_fda_drugs_5005_D21_id
ADEBPBSSDYVVLD-UHFFFAOYSA-N	ADEBPBSSDYVVLD	COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1	COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1	donepezil	['donepezil', '120014-06-4', 'Aricept', '2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one', 'donepezilo', 'Donaz', 'donepezilum', 'Domepezil', 'HSDB 7743', '2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one', 'UNII-8SSC91326P', '142057-79-2', 'CHEBI:53289', '8SSC91326P', 'CHEMBL502', 'D-797', 'DTXSID8048317', 'Donepezil (INN)', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-', 'D797', 'DONEPEZIL [INN]', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-', '2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1h-inden-1-one', 'Donepezil [INN:BAN]', '(+/-)-2-((1-BENZYL-4-PIPERIDYL)METHYL)-5,6-DIMETHOXY-1-INDANONE', '(RS)-2-[(1-BENZYL-4-PIPERIDYL)METHYL]-5,6-DIMETHOXYINDAN-1-ONE', '1H-Inden-1-one,2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-,(2S)-', '2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-1h-inden-1-one', '5,6-DIMETHOXY-2-((1-(PHENYLMETHYL)-4-PIPERIDINYL)METHYL)-2,3-DIHYDRO-1H-INDEN-1-ONE', 'NSC 737535', 'NSC 758882', '142057-80-5', 'NCGC00167537-01', '(S)-E2020 (free base)', '2-((1-benzyl-4-piperidyl)methyl)-5,6-dimethoxy-2,3-dihydroinden-1-one', 'donepezil hydrochlorid', 'Donaz (TN)', 'Spectrum_001664', 'DONEPEZIL [JAN]', 'DONEPEZIL [MI]', 'DONEPEZIL [HSDB]', 'Spectrum5_001662', 'DONEPEZIL [VANDF]', 'DONEPEZIL [WHO-DD]', 'SCHEMBL2149', 'Oprea1_188452', 'KBioSS_002144', 'BDBM8960', 'GTPL6599', 'SCHEMBL8265876', 'DTXCID0028292', 'KBio2_002144', 'KBio2_004712', 'KBio2_007280', 'AMY8939', 'N06DA02', 'CHEBI:145499', 'BCPP000253', 'HMS3886M11', 'BCP07590', 'MFCD00912833', 's5073', 'AKOS000277311', 'AKOS016842349', 'AC-6969', 'BCP9000622', 'CCG-268401', 'DB00843', 'MRF-0000323', 'HY-14566', 'SBI-0206789.P001', 'FT-0601545', 'NS00008580', 'D07869', 'EN300-267872', 'AB00640013-07', 'AB00640013-08', 'AB00640013_09', 'AB00640013_10', 'Q415081', 'Q-100098', 'BRD-A49160188-003-04-4', 'Z1741977105', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one', '(+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-indan-1-one', '2-[(1-benzyl-4-piperidyl)methyl]- 5,6-dimethoxy-2,3-dihydroinden-1-one', '2,3-dihydro-5,6-dimethoxy-2 [[1-(phenyl methyl)-4-piperidinyl]methyl]-1H-inden-1-one', '2,3-dihydro-5,6-dimethoxy-2[[1-(phenyl methyl)-4-piperidinyl]methyl]-1H-inden-1-one', '5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one', 'Donepezil; 2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one; 1-Benzyl-4-[(5,6-dimethoxy-1-oxoindan-2-yl)methyl]piperidine; (+/-)-E 2020', 'donepezil', 'Donepezil', '120014-06-4']	379.214744	3.2721500000000017	positive	mcedrug	pluskal_fda_drugs_5005_D22_id
DUYJMQONPNNFPI-UHFFFAOYSA-N	DUYJMQONPNNFPI	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	osimertinib	['osimertinib', '1421373-65-0', 'AZD-9291', 'Mereletinib', 'AZD9291', 'AZD 9291', 'UNII-3C06JJ0Z2O', 'Osimertinib [USAN]', 'osimertinibum', '3C06JJ0Z2O', 'AZD-9291 FREE BASE', 'N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide', 'N-(2-{[2-(Dimethylamino)ethyl](Methyl)amino}-4-Methoxy-5-{[4-(1-Methyl-1h-Indol-3-Yl)pyrimidin-2-Yl]amino}phenyl)prop-2-Enamide', 'mereletinib (obsolete INN)', 'N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide', 'CHEBI:90943', 'MereletinibAZD-9291,Osimertinib', '2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-2-propenamide', 'N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide', 'Mereletinib [INN]', 'C28H33N7O2', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)prop-2-enamide', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)acrylamide', 'OSIMERTINIB [MI]', 'OSIMERTINIB [INN]', 'AZD 9291(Osimertinib)', 'Osimertinib (AZD9291)', 'Osimertinib; AZD 9291', 'Osimertinib; AZD-9291', 'OSIMERTINIB [WHO-DD]', 'GTPL7719', 'CHEMBL3353410', 'SCHEMBL14660911', 'AMY9161', 'EX-A314', 'L01XE35', 'DUYJMQONPNNFPI-UHFFFAOYSA-N', 'DTXSID501025961', 'HMS3653E10', 'HMS3672M05', 'BCP08626', 'BDBM50029668', 'MFCD27988062', 'NSC779217', 'NSC781254', 'NSC800812', 's7297', 'AKOS025290756', 'CCG-264683', 'CS-2018', 'DB09330', 'NSC-779217', 'NSC-781254', 'NSC-800812', 'SB22952', 'NCGC00378622-03', 'NCGC00378622-04', 'NCGC00378622-10', 'AC-29019', 'AS-16943', 'HY-15772', '4714B', 'NS00073136', 'SW219863-1', 'EN300-7382438', 'A854509', 'Q21506464', '2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-; N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide; AZD 9291; Osimertinib; Tagrisso', 'N(2{[2(diMethylaMino)ethyl](Methyl)aMino}4Methoxy5{[4(1Methyl1Hindol3yl)pyriMidin2yl]aMino}phenyl)prop2enaMide;Osimertinib', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)acrylamide', 'N-(2-{2-Dimethylaminoethyl-methylamino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'osimertinib', 'Osimertinib', '1421373-65-0']	499.269573	1.7165100000000004	positive	mcedrug	pluskal_fda_drugs_5005_D22_id
IXHBTMCLRNMKHZ-LBPRGKRZSA-N	IXHBTMCLRNMKHZ	CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O	CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O	LEVOBUNOLOL	['LEVOBUNOLOL', '47141-42-4', 'Levobunololum', '(-)-Bunolol', 'Levobunololum [INN-Latin]', 'Bunolol, (s)-', 'Bunolol, (-)-', 'CCRIS 4375', 'l-Bunolol', 'Ak-beta', 'UNII-G6317AOI7K', 'Levobunolol (INN)', 'CHEBI:6438', 'G6317AOI7K', '5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one', '(S)-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone', 'DTXSID1043833', 'W-6421A', 'LEVOBUNOLOL [INN]', 'Levobunololum (INN-Latin)', 'Levobunolol [INN:BAN]', '1(2H)-Naphthalenone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-, (S)-', '(-)-(S)-5-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)-3,4-DIHYDRO-1(2H)-NAPHTHALENONE', '5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one', '5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one', '(S)-5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydronaphthalen-1(2H)-one', 'NCGC00016801-01', 'CAS-27912-14-7', 'levobunololo', 'liquifilm', 'beta-site', '5-((2S)-3-(tert-butylamino)-2-hydroxypropoxy)-3,4-dihydronaphthalen-1(2H)-one', 'BRN 1887243', 'LEVOBUNOLOL [MI]', 'Prestwick0_000847', 'Prestwick1_000847', 'Prestwick2_000847', 'Prestwick3_000847', 'LEVOBUNOLOL [VANDF]', 'SCHEMBL24095', 'BSPBio_000833', 'GTPL570', 'LEVOBUNOLOL [WHO-DD]', '(-)-Levobunolol hydrochloride', 'SPBio_002754', 'BPBio1_000917', 'CHEMBL1201237', 'DTXCID9023833', 'HY-B1035A', 'S01ED03', 'IXHBTMCLRNMKHZ-LBPRGKRZSA-N', 'AKOS016012242', 'DB01210', 'NCGC00016801-02', 'NCGC00016801-03', 'NCGC00016801-09', 'CAS-47141-41-3', 'CS-0013643', 'NS00003536', 'C07914', 'D08115', 'EN300-18563037', 'Q408556', 'BRD-K31812033-003-03-7', 'Levobunolol (hydrochloride)', '27912-14-7', 'LEVOBUNOLOL', 'Levobunolol (hydrochloride)', '27912-14-7']	291.183444	1.76157	positive	mcedrug	pluskal_fda_drugs_5005_D22_id
RUOKEQAAGRXIBM-LBPRGKRZSA-N	RUOKEQAAGRXIBM	C#CCNC1CCc2ccccc21	C#CCN[C@H]1CCc2ccccc21	185517-74-2	['185517-74-2', '(S)-N-(2-Propynyl)-2,3-dihydroinden-1-amine', 'TVP1022', 'N-PROPARGYL-1(S)-AMINOINDAN', '(S)-Rasagiline', 'S-PAI', '(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine', 'TVP1022;S-PAI', 'Rasagiline S-isomer', 'Rasagiline, (S)-', 'MFCD09029306', '4KM7HJ6CBA', 'N-propargyl-1-(s)aminoindan', 'SCHEMBL332967', 'CHEMBL1235738', 'BDBM11000', '(S)-N-2-propynyl-1-indanamine', 'RUOKEQAAGRXIBM-LBPRGKRZSA-N', '1H-Inden-1-amine, 2,3-dihydro-N-2-propyn-1-yl-, (1S)-', 'DTXSID001232866', 'AMY20016', 'AKOS024256741', 'DB03894', 'AC-14138', 'AS-32581', 'HY-14200', 'TVP1022, >=98% (HPLC)', 'NS00071611', 'A880712', '(1S)-2,3-dihydro-n-propargyl-1h-inden-1-ylamine', 'J-500397', 'Q27094763', '(1S)-N-prop-2-yn-1-yl-2,3-dihydro-1H-inden-1-amine', '(1S)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine', '185517-74-2', '(S)-Rasagiline', '185517-74-2']	171.104799	1.78728	positive	mcedrug	pluskal_fda_drugs_5005_D22_id
TZDUHAJSIBHXDL-UHFFFAOYSA-N	TZDUHAJSIBHXDL	CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C	CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C	Gabapentin enacarbil	['Gabapentin enacarbil', '478296-72-9', 'Horizant', 'Regnite', 'Solzira', 'XP-13512', 'XP13512', 'ASP8825', 'XP 13512', 'GSK1838262', 'UNII-75OCL1SPBQ', '75OCL1SPBQ', 'ASP-8825', 'gabapentine enacarbil', 'GSK 1838262', 'GSK-1838262', 'gabapentina enacarbilo', 'CHEBI:68840', 'gabapentinum enacarbilum', 'ASP 8825', '2-(1-((((1-(Isobutyryloxy)ethoxy)carbonyl)amino)methyl)cyclohexyl)acetic acid', '2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid', 'Cyclohexaneacetic acid, 1-((((1-(2-methyl-1-oxopropoxy)ethoxy)carbonyl)amino)methyl)-', 'GABAPENTIN ENACARBIL (MART.)', 'GABAPENTIN ENACARBIL [MART.]', '{1-[({[1-(isobutyryloxy)ethoxy]carbonyl}amino)methyl]cyclohexyl}acetic acid', '(1-(((((1RS)-1-((2-methylpropanoyl)oxy)ethoxy)carbonyl)amino)methyl)cyclohexyl)acetic acid', '(1-{[({(1RS)-1-[isobutyryloxy]ethoxy}carbonyl) amino]methyl}cyclohexyl)acetic acid', 'Gabapentin Encarbil', '(1-((((1-(isobutyryloxy)ethoxy)carbonyl)amino)methyl)cyclohexyl)acetic acid', '(1-{[({(1RS)-1-[(2-Methylpropanoyl)oxy]ethoxy}carbonyl)amino]methyl}cyclohexyl)acetic acid', 'Gabapentin enacarbil [USAN:INN]', 'Gabapentin-Encarbil', 'Horizant (TN)', 'SCHEMBL25455', 'GTPL7560', 'CHEMBL1628502', 'GABAPENTIN ENCARBIL [MI]', 'DTXSID30870359', 'TZDUHAJSIBHXDL-UHFFFAOYSA-N', 'GABAPENTIN ENACARBIL [INN]', 'GABAPENTIN ENACARBIL [JAN]', 'GABAPENTIN ENACARBIL [USAN]', 'BCP12845', 'GABAPENTIN ENACARBIL [VANDF]', 'MFCD09954124', 'XP-053', 'GABAPENTIN ENACARBIL [WHO-DD]', 'AKOS025290727', 'Gabapentin enacarbil (JAN/USAN/INN)', 'CS-1698', 'DB08872', 'PB32822', '1-[[[[1-(2-Methyl-1-oxopropoxy)ethoxy]carbonyl]amino]methyl]cyclohexaneacetic acid', 'NCGC00532500-01', 'AC-27644', 'AS-35192', 'GABAPENTIN ENACARBIL [ORANGE BOOK]', 'HY-16216', 'FT-0753836', 'NS00000149', 'A20372', 'D09539', 'EN300-7418747', 'Q5515257', '{[(1-Isobutanoyloxyethoxy)carbonyl]aminomethyl}-1-Cyclohexane Acetic Acid', '{[(alpha-Isobutanoyloxyethoxy)carbonyl]aminomethyl}-1-Cyclohexane Acetic Acid', '1-{[(alpha-Isobutanovloxyethoxy)carbonyl]aminomethyl}-1-Cyclohexane Acetic Acid', '1-{[(alpha-Isobutanoyloxyethoxy)carbonyl]aminomethyl}-1-Cyclohexane Acetic Acid', '1-{[(alpha-isobutanoyloxyethoxy)carbonyl]aminomethyl}-1-cyclohexaneacetic acid', '2-(1-{[({1-[(2-methylpropanoyl)oxy]ethoxy}carbonyl)amino]methyl}cyclohexyl)acetic acid', 'Gabapentin enacarbil', 'Gabapentin enacarbil', '478296-72-9']	329.183838	2.683	both	mcedrug	pluskal_fda_drugs_5005_D22_id
IDCHQQSVJAAUQQ-UHFFFAOYSA-N	IDCHQQSVJAAUQQ	CCN(CC)CCc1nc(-c2ccccc2)no1	CCN(CC)CCc1nc(-c2ccccc2)no1	Oxolamine	['Oxolamine', '959-14-8', 'N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine', 'Oxolamina', 'Oksalamin', '683 M', 'AF 438', 'oxadiazole; 683M', '5-(2-Diethylaminoethyl)-3-phenyl-1,2,4-oxadiazole', 'AF-438 FREE BASE', 'N,N-Diethyl-3-phenyl-1,2,4-oxadiazole-5-ethanamine', '90BEA145GY', 'SKF 9976 FREE BASE', 'SKF-9976 FREE BASE', 'AF-438 [AS CITRATE]', 'Oxolamine (INN)', 'SKF 9976 [AS CITRATE]', '5-(2-Dietilaminoetil)-3-fenil-1,2,4-oxadiazolo', 'OXOLAMINE [INN]', 'Oxolev', 'Jatan', '1,2,4-OXADIAZOLE, 5-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL-', 'Oxolev A', 'Ossolamina [DCIT]', 'Oxolamina [Italian]', 'Ossolamina', 'Oxolaminum', 'Oxolamine [INN:DCF]', 'N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine', 'Oxolaminum [INN-Latin]', 'Oxolamina [INN-Spanish]', 'EINECS 213-493-4', 'BRN 0527181', 'UNII-90BEA145GY', 'Oksalamin (TN)', '3-Phenyl-5-(beta-diethylaminoethyl)-1,2,4-oxodiazole', '5-(2-Dietilaminoetil)-3-fenil-1,2,4-oxadiazolo [Italian]', 'OXOLAMINE [MI]', 'Prestwick0_000826', 'Prestwick1_000826', 'Prestwick2_000826', 'Prestwick3_000826', 'OXOLAMINE [MART.]', 'EC 213-493-4', 'OXOLAMINE [WHO-DD]', 'BSPBio_000751', 'SCHEMBL893333', 'SPBio_002672', 'BPBio1_000827', '1,2,4-Oxadiazole-5-ethanamine, N,N-diethyl-3-phenyl-', 'CHEMBL1620875', 'DTXSID5023403', 'CHEBI:94607', 'IDCHQQSVJAAUQQ-UHFFFAOYSA-N', 'AKOS027381579', 'DB13216', 'NCGC00179449-01', 'SBI-0207016.P001', 'FT-0748644', 'NS00004544', 'D07387', 'EN300-22203695', 'Q576684', 'BRD-K42596464-048-03-6', 'diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine', '3-Phenyl-5-(.beta.-diethylaminoethyl)-1,2,4-oxodiazole', 'N,N-Diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine 2-hydroxy-1,2,3-propanetricarboxylate', 'Oxolamine citrate', '1949-20-8', 'Oxolamine citrate salt', 'Oxolamine (citrate)', 'Oxalamine citrate salt', 'OXALAMINE CITRATE', 'MLS002154019', 'DTXSID9045556', 'SKF-9976 citrate;AF-438 citrate', 'NSC-759304', 'NCGC00017037-01', 'SMR001233346', 'CAS-1949-20-8', 'DTXCID7025556', '5-(2-[Diethylamino]ethyl)-3-phenyl-1,2,4-oxadiazole citrate salt', 'SR-01000841252', 'Prestwick_123', 'FLOGOBRON', 'PRILON', 'AF-438 citrate', 'SKF-9976 citrate', 'MLS004712043', 'OXOLAMINE CITRATE [MI]', 'SCHEMBL3498928', 'CHEMBL1448044', 'OXOLAMINE CITRATE [MART.]', 'RBZIGQJSMCOHSS-UHFFFAOYSA-N', 'HMS1570F13', 'HMS2097F13', 'HMS2235J16', 'HMS3264O06', 'HMS3714F13', 'Pharmakon1600-01506027', 'OXOLAMINE CITRATE [WHO-DD]', 'BAA94920', 'HY-B1042', 'SKF-9976', 'Tox21_110749', 'AF-438', 'NSC759304', 's6437', 'AKOS027381580', 'Tox21_110749_1', 'CCG-213968', 'CS-4563', 'NSC-100298', 'NCGC00179449-03', 'MS-27837', 'NS00081763', 'D08316', 'F85218', 'Q-201527', 'SR-01000841252-2', 'SR-01000841252-3', 'SR-01000841252-4', 'Q27281991', '3-Phenyl-5-[2-diethylamino]ethyl-1,2,4-oxadiazole, citrate', '5-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL-1,2,4-OXADIAZOLE CITRATE (1:1)', 'N,N-Diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine 2-hydroxypropane-1,2,3-tricarboxylate', 'N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid', 'Oxolamine', 'Oxolamine (citrate)', '1949-20-8']	245.152812	2.18617	positive	mcedrug	pluskal_fda_drugs_5005_D22_id
YOSHYTLCDANDAN-UHFFFAOYSA-N	YOSHYTLCDANDAN	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	irbesartan	"['irbesartan', '138402-11-6', 'Avapro', 'Aprovel', 'Karvea', 'SR-47436', 'BMS-186295', 'Irbesartan BMS', 'Irbesartan Zentiva', 'Irbesartan-d3', 'SR 47436', 'Sarbevel', 'BMS 186295', 'Irbesartan teva', 'Irbesartan Krka', 'Irbesartan Winthrop', 'Irbesartan free base', 'NSC-758696', 'UNII-J0E2756Z7N', 'CHEBI:5959', 'DTXSID0023169', 'HSDB 8215', 'J0E2756Z7N', 'MFCD00864464', ""3-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one"", 'CHEMBL1513', '2-Butyl-3-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-1,3-diazaspiro(4.4)non-1-en-4-one', '2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one', ""2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", '8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7,9-diazaspiro[4.4]non-8-en-6-one', 'DTXCID903169', ""1,3-Diazaspiro(4.4)non-1-en-4-one, 2-butyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'AVALIDE COMPONENT IRBESARTAN', 'Irbesartan [USAN:USP:INN:BAN]', '138402-11-6 (free base)', 'COAPROVEL COMPONENT IRBESARTAN', 'IRBESARTAN COMPONENT OF AVALIDE', 'IFIRMACOMBI COMPONENT IRBESARTAN', 'NSC 758696', ""1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'IRBESARTAN COMPONENT OF COAPROVEL', 'IRBESARTAN COMPONENT OF KARVEZIDE', 'NCGC00095122-01', 'IRBESARTAN COMPONENT OF IFIRMACOMBI', '1185120-76-6', 'IRBESARTAN (MART.)', 'IRBESARTAN [MART.]', 'IRBESARTAN (USP-RS)', 'IRBESARTAN [USP-RS]', 'IRBESARTAN (EP IMPURITY)', 'IRBESARTAN [EP IMPURITY]', 'IRBESARTAN (EP MONOGRAPH)', 'IRBESARTAN (USP IMPURITY)', 'IRBESARTAN [EP MONOGRAPH]', 'IRBESARTAN [USP IMPURITY]', 'IRBESARTAN (USP MONOGRAPH)', 'IRBESARTAN [USP MONOGRAPH]', 'Irbetan', 'Irbesartan (USAN:USP:INN:BAN)', '[3H]irbesartan', ""3-((2'-(2H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one"", ""2-BUTYL-3-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-1,3-DIAZASPIRO[4.4]NON-1-EN-4-ONE"", ""2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", 'SMR000466306', 'Avapro (TN)', 'CAS-138402-11-6', 'irbesartanum', 'Irbesartan ,(S)', ""2-butyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1,3-diazaspiro(4.4)non-1-en-4-one"", ""2-butyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1,3-diazaspiro(4.4)non-1-en-4-one"", ""3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one"", ""Irbesartan; 2-Butyl-3-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one"", 'Irbesartan- Bio-X', 'Irbesartan (Avapro)', '1242281-36-2', ""2-(~2~H_9_)Butyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", 'Spectrum_001751', 'IRBESARTAN [MI]', 'IRBESARTAN [INN]', 'IRBESARTAN [JAN]', 'Spectrum2_001675', 'Spectrum3_000994', 'Spectrum4_001122', 'Spectrum5_001288', 'IRBESARTAN [USAN]', 'IRBESARTAN [VANDF]', 'SCHEMBL4246', 'IRBESARTAN [WHO-DD]', 'BSPBio_002687', 'GTPL589', 'KBioGR_001603', 'KBioSS_002231', 'MLS000759408', 'MLS001424099', 'BIDD:GT0347', 'IRBESARTAN [EMA EPAR]', 'SPECTRUM1504259', 'SPBio_001889', 'GTPL6908', 'Irbesartan (JP17/USP/INN)', 'IRBESARTAN [ORANGE BOOK]', 'KBio2_002231', 'KBio2_004799', 'KBio2_007367', 'KBio3_001907', 'C09CA04', 'BCPP000202', 'HMS1922J05', 'HMS2051L08', 'HMS2093E16', 'HMS2232F23', 'HMS3370B06', 'HMS3393L08', 'HMS3715L04', 'Pharmakon1600-01504259', 'BCP02004', 'HY-B0202', 'Tox21_111433', 'AC-537', 'BDBM50042235', 'CCG-39091', 'NSC758696', 'AKOS005576396', 'AKOS015895353', 'Irbesartan, >=98% (HPLC), powder', 'Tox21_111433_1', 'AB07472', 'AM90289', 'BCP9000792', 'CCG-101012', 'DB01029', 'KS-1151', 'NC00262', ""2-Butyl-3-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]1,3-diaza-spiro[4.4]non-1-en-4-one"", 'NCGC00095122-02', 'NCGC00095122-03', 'NCGC00095122-04', 'NCGC00095122-05', 'NCGC00095122-14', 'BI164582', 'SY051244', 'SBI-0206769.P001', 'FT-0601598', 'FT-0670413', 'I0859', 'NS00000387', 'S1507', 'SR-47436;BMS-186295', 'C07469', 'D00523', 'AB00639954-06', 'AB00639954_07', 'AB00639954_08', 'A807387', 'EN300-37158602', 'L000319', 'Q947266', 'SR-05000001997', 'Q-201249', 'SR-05000001997-1', 'BRD-K60038276-001-02-5', 'BRD-K60038276-001-03-3', 'IBERSARTAN/HYDROCHLOROTHIAZIDE COMPONENT IBERSARTAN', 'Irbesartan, European Pharmacopoeia (EP) Reference Standard', 'IBERSARTAN/HYDROCHLOROTHIAZIDE TEVA COMPONENT IBERSARTAN', 'Irbesartan, United States Pharmacopeia (USP) Reference Standard', 'IBERSARTAN COMPONENT OF IBERSARTAN/HYDROCHLOROTHIAZIDE TEVA', 'IBERSARTAN COMPONENT OF IBERSARTAN/HYDROCHLOROTHIAZIDE ZENTIVA', 'IBERSARTAN/HYDROCHLOROTHIAZIDE ZENTIVA COMPONENT IBERSARTAN', 'Irbesartan, Pharmaceutical Secondary Standard; Certified Reference Material', ""2-(n-butyl)-3-[[2'-(tetrazol-5-yl)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one"", '2-butyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-diazaspiro[4.4]non-1-en-4-one', ""2-Butyl-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1,3-diaza-spiro[4.4]non-1-en-4-one"", ""2-butyl-3-{[2''-(1H-tetrazol-5-yl)[1,1''-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", ""2-butyl-3-{[2''-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", ""2-butyl-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one"", ""3-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)-methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one"", '3-[[2 inverted exclamation mark -(1H-Tetrazol-5-yl)-[1,1 inverted exclamation mark -biphenyl]-4-yl]methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one', '8-butyl-7-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-7,9-diazaspiro[4.4]non-8-en-6-one', 'irbesartan', 'Irbesartan', '138402-11-6']"	428.23246	3.962650000000002	both	mcedrug	pluskal_fda_drugs_5005_D22_id
QWAXKHKRTORLEM-ZIMYYZQPSA-N	QWAXKHKRTORLEM	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1	CHEMBL4575419	['CHEMBL4575419', 'NCGC00379048-01', 'PD070212', 'Saquinavir (Mesylate)', '149845-06-7', 'CHEMBL4575419', 'Saquinavir (Mesylate)', '149845-06-7']	670.384269	2.554560000000003	both	mcedrug	pluskal_fda_drugs_5005_D22_id
SKYSRIRYMSLOIN-UHFFFAOYSA-N	SKYSRIRYMSLOIN	CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1	CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1	cyclopentolate	['cyclopentolate', '512-15-2', 'Ciclopentolato', '2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate', 'Cyclopentolatum', 'Cyclopentylate', 'Cyclogyl', 'Bell Pentolate', 'Cyclopentolatum [INN-Latin]', 'Ciclopentolato [INN-Spanish]', '(+-)-cyclopentolate', 'UNII-I76F4SHP7J', 'EINECS 208-136-4', 'I76F4SHP7J', 'CHEBI:4024', '2-(Dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate', 'Cyclopentolate (INN)', '1-hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester', 'alpha-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester', 'Benzeneacetic acid, .alpha.-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester', 'Benzeneacetic acid, alpha-(1-hydroxycyclopentyl)-, 2-(dimethylamino)ethyl ester', 'beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate', '2-(Dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate', 'beta-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate', 'DTXSID3048528', '2-Dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenylacetat', '2-phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester', 'Tsiklopentolat;Cyclogyl;DL-Cyclopentolate', 'Cyclopentoiate', 'Diopentolate', 'CYCLOPENTOLATE [INN]', 'Cyclopentolatum (INN-Latin)', 'Ciclopentolato (INN-Spanish)', 'Cyclopentolate [INN:BAN]', 'Bell Pentolate (TN)', 'cyclo-pentolatum', 'Cyclogyl (Salt/Mix)', 'Mydrilate (Salt/Mix)', 'Spectrum_000856', '(+/-)-cyclopentolate', 'Prestwick0_001095', 'Prestwick1_001095', 'Prestwick2_001095', 'Prestwick3_001095', 'Spectrum2_001122', 'Spectrum3_000369', 'Spectrum4_000303', 'Spectrum5_000793', 'CYCLOPENTOLATE [MI]', 'BSPBio_001170', 'BSPBio_002097', 'KBioGR_000886', 'KBioSS_001336', 'CYCLOPENTOLATE [VANDF]', 'DivK1c_000610', 'SCHEMBL132500', 'SPBio_000983', 'SPBio_003055', 'BPBio1_001288', 'GTPL7153', 'CYCLOPENTOLATE [WHO-DD]', 'CHEMBL1201338', 'DTXCID4027995', 'BDBM82375', 'KBio1_000610', 'KBio2_001336', 'KBio2_003904', 'KBio2_006472', 'KBio3_001317', 'S01FA04', 'NINDS_000610', 'BCP21334', 'NSC_2905', 'MFCD00599448', 'AKOS015962137', 'DB00979', 'IDI1_000610', 'Cyclopentolatum; Cyclogyl; Cyclopentylate', 'NCGC00018213-02', 'AC-15991', 'AS-16057', 'CAS_512-15-2', 'SBI-0051324.P003', 'AB00053445', 'NS00009832', 'C06932', 'D07759', 'H10434', 'AB00053445_12', 'EN300-7359577', 'A913427', 'L000802', 'Q867332', 'BRD-A77291778-003-05-5', 'BRD-A77291778-003-15-4', '.beta.-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate', '2-(Dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate #', '2-Dimethylaminoethyl 1-hydroxy-.alpha.-phenylcyclopentaneacetate', '1-Hydroxy-.alpha.-phenylcyclopentaneacetic acid, 2-(dimethylamino)ethyl ester', '2-(DIMETHYLAMINO)ETHYL (+/-)-1-HYDROXY-.ALPHA.-PHENYLCYCLOPENTANEACETATE', '2-(DIMETHYLAMINO)ETHYL (+/-)-1-HYDROXY-alpha-PHENYLCYCLOPENTANEACETATE', 'Cyclopentaneacetic acid, 1-hydroxy-.alpha.-phenyl-, 2-(dimethylamino)ethyl ester', 'Cyclopentolate (hydrochloride)', '5870-29-1', 'cyclopentolate', 'Cyclopentolate (hydrochloride)', '5870-29-1']	291.183444	2.1253900000000003	positive	mcedrug	pluskal_fda_drugs_5005_E3_id
IVVNZDGDKPTYHK-UHFFFAOYSA-N	IVVNZDGDKPTYHK	CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C	CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C	pinacidil	"['pinacidil', '60560-33-0', 'Pinacidil anhydrous', '(R,S)-Pinacidil', 'Pinacidilum', '(+-)-Pinacidil', '(+/-)-Pinacidil', 'P 1134', 'Pinacidil [INN]', 'Pinacidilum [INN-Latin]', 'S-1230', 'UNII-BB4UGO5K0D', 'BB4UGO5K0D', ""N-Cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)guanidine"", 'EINECS 262-294-9', 'S 1230', '1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine', ""Guanidine, N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-"", '2-Cyano-3-(4-pyridinyl)-1-(1,2,2-trimethylpropyl)guanidine', '1-(3,3-Dimethylbutan-2-yl)-2-cyano-3-(pyridin-4-yl)guanidine', 'CHEMBL1159', 'MLS000069377', 'DTXSID7048249', 'UNII-7B0ZZH8P2W', 'SMR000058360', 'Pinacidilum (INN-Latin)', '(Z)-2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine', 'P-1134', 'NSC-759588', 'P-1134;S-1230', 'P-154', 'PINACIDIL (MART.)', ""Guanidine, N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-, monohydrate"", ""GUANIDINE, N''-CYANO-N-4-PYRIDINYL-N'-(1,2,2-TRIMETHYLPROPYL)-,(+/-)-"", 'Anhydrous, Pinacidil', '(+-)-2-Cyano-1-(4-pyridyl)-3-(1,2,2-trimethylpropyl)guanidine monohydrate', 'NSC 759588', 'SR-01000075340', 'SR-05000001757', 'NCGC00025188-04', 'Prestwick_396', 'Spectrum_000387', '(+/-)-2-CYANO-1-(4-PYRIDINYL)-3-(1,2,2-TRIMETHYLPROPYL)GUANIDINE MONOHYDRATE', ""Guanidine, N''-cyano-N-4-pyridinyl-N'-(1,2,2-trimethylpropyl)-, monohydrate, (+-)-"", 'SpecPlus_000759', 'PINACIDIL [MI]', 'Opera_ID_1844', 'Prestwick0_000246', 'Prestwick1_000246', 'Prestwick2_000246', 'Prestwick3_000246', 'Spectrum2_001739', 'Spectrum5_001372', 'PINACIDIL [WHO-DD]', 'CBiol_001878', 'Lopac0_001037', 'SCHEMBL65787', 'BSPBio_000032', 'BSPBio_001461', 'BSPBio_002360', 'KBioGR_000181', 'KBioSS_000181', 'KBioSS_000867', 'MLS002154248', 'DivK1c_006855', 'SPECTRUM2300270', 'SPBio_001818', 'SPBio_002251', 'BPBio1_000036', 'GTPL2412', 'SCHEMBL9260276', 'DTXCID2028224', 'BCBcMAP01_000050', 'BDBM86245', 'CHEBI:91706', 'KBio1_001799', 'KBio2_000181', 'KBio2_000867', 'KBio2_002749', 'KBio2_003435', 'KBio2_005317', 'KBio2_006003', 'KBio3_000361', 'KBio3_000362', 'C02DG01', 'IVVNZDGDKPTYHK-UHFFFAOYSA-N', 'Bio1_000164', 'Bio1_000653', 'Bio1_001142', 'Bio2_000181', 'Bio2_000661', 'HMS1361J03', 'HMS1568B14', 'HMS1791J03', 'HMS1922L10', 'HMS1989J03', 'HMS2089C19', 'HMS2094G21', 'HMS2095B14', 'HMS2234F10', 'HMS3263O15', 'HMS3267P10', 'HMS3371H14', 'HMS3402J03', 'HMS3712B14', 'Pharmakon1600-02300270', 'NSC_4826', 'Tox21_501037', 'BDBM50103517', 'BDBM50240750', 'CCG-39493', 'NSC759588', 'AKOS001637331', 'AKOS025394868', 'AKOS040734857', 'CCG-205115', 'CCG-222341', 'DB06762', 'LP01037', 'SDCCGSBI-0051008.P005', ""Guanidine, N''-cyano-N-4-pyridinyl-N'-(1,2,2-trimethylpropylmonohydrate), (+-)-"", 'IDI1_033931', 'NCGC00015787-02', 'NCGC00015787-03', 'NCGC00015787-04', 'NCGC00015787-05', 'NCGC00015787-06', 'NCGC00015787-09', 'NCGC00025188-02', 'NCGC00025188-03', 'NCGC00025188-05', 'NCGC00025188-06', 'NCGC00025188-07', 'NCGC00025188-08', 'NCGC00025188-10', 'NCGC00095199-01', 'NCGC00095199-02', 'NCGC00095199-03', 'NCGC00095199-04', 'NCGC00188958-01', 'NCGC00247667-01', 'NCGC00261722-01', 'HY-14290', 'MS-23474', 'SBI-0051008.P004', 'CAS_85371-64-8', 'CS-0003257', 'EU-0101037', 'FT-0630932', 'SW197742-2', 'F77807', 'AB00052442-04', 'AB00052442_05', 'AB00052442_06', 'EN300-6486825', 'EN300-28265907', 'Q821869', 'SR-01000075340-1', 'SR-01000075340-3', 'SR-05000001757-1', 'SR-05000001757-2', 'BRD-A43882281-001-06-4', 'BRD-A43882281-001-11-4', 'BRD-A58207013-001-01-2', '3-cyano-2-(3,3-dimethylbutan-2-yl)-1-pyridin-4-ylguanidine', ""N-cyano-N'-(4-pyridyl)-N''-(1,2,2-trimethylpropyl)guanidine"", ""N''''-cyano-N-pyridin-4-yl-N''-(1,2,2-trimethylpropyl)guanidine"", ""N'-cyano-N''-(3,3-dimethylbutan-2-yl)-N-(pyridin-4-yl)guanidine"", ""()-N-Cyano-N''-4-pyridinyl-N''''-(1,2,2-trimethylpropyl)guanidine"", ""(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine"", '4N-cyanoimino(1,2,2-trimethylpropylamino)methyl-4-pyridinamine(Pinacidil)', '4N-cyanoimino[1,2,2-trimethyl-(1R)-propylamino]methyl-4-pyridinamine', '4N-cyanoimino[1,2,2-trimethyl-(1S)-propylamino]methyl-4-pyridinamine', ""N''''-cyano-N-pyridin-4-yl-N''-[(1R)-1,2,2-trimethylpropyl]guanidine"", ""N''''-cyano-N-pyridin-4-yl-N''-[(1S)-1,2,2-trimethylpropyl]guanidine"", ""N''-CYANO-N'-(3,3-DIMETHYLBUTAN-2-YL)-N-(PYRIDIN-4-YL)GUANIDINE"", ""N-Pyridin-4-yl-N''-(1,2,2-trimethyl-propyl)-cyanoguanidine (pinacidil)"", ""( inverted question mark)-N-Cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-guanidine"", ""N''''-cyano-N-pyridin-4-yl-N''-(1,2,2-trimethylpropyl)guanidine ((+)-pinacidil)"", ""N''''-cyano-N-pyridin-4-yl-N''-(1,2,2-trimethylpropyl)guanidine (Pinacidil)"", '113563-69-2', ""GUANIDINE, N''-CYANO-N-4-PYRIDINYL-N'-(1,2,2-TRIMETHYLPROPYL)-, MONOHYDRATE, (+/-)"", 'pinacidil', 'Pinacidil', '60560-33-0']"	245.164046	1.97417	both	mcedrug	pluskal_fda_drugs_5005_E3_id
ZZUFCTLCJUWOSV-UHFFFAOYSA-N	ZZUFCTLCJUWOSV	NS(=O)(=O)c1c(Cl)cc(NCc2ccco2)c(C(=O)O)c1	NS(=O)(=O)c1c(Cl)cc(NCc2ccco2)c(C(=O)O)c1	furosemide	"['furosemide', '54-31-9', 'Frusemide', 'Lasix', 'Furanthril', 'Furosemid', 'Errolon', 'Fusid', 'Aisemide', 'Beronald', 'Desdemin', 'Frusemin', 'Fuluvamide', 'Furanthryl', 'Furantril', 'Fursemide', 'Lowpstron', 'Macasirool', 'Prefemin', 'Rosemide', 'Trofurit', 'Fulsix', 'Furesis', 'Katlex', 'Lasilix', 'Radonna', 'Seguril', 'Transit', 'Lasex', 'Salix', 'Urex', 'Marsemide', 'Eutensin', 'Frusetic', 'Fursemid', 'Logirene', 'Oedemex', 'Promedes', 'Frusid', 'Lazix', 'Mirfat', 'Frusemid', 'Frusenex', 'Furanturil', 'Furosedon', 'Profemin', 'Urosemide', 'Aluzine', 'Diural', 'Dryptal', 'Impugan', 'Nicorol', 'Rusyde', 'Uremide', 'Uresix', 'Yidoli', 'Disal', 'Laxur', 'Urian', 'Apo-Frusemide', 'Hydro-rapid', 'Anfuramaide', 'Arasemide', 'Bioretic', 'Disemide', 'Diurapid', 'Diurolasa', 'Diusemide', 'Durafurid', 'Fluidrol', 'Frusedan', 'Fuluvamine', 'Furobeta', 'Furodiurol', 'Furodrix', 'Furorese', 'Furosemidum', 'Furosemix', 'Furoside', 'Furosifar', 'Furovite', 'Fursemida', 'Hissuflux', 'Hydroled', 'Jenafusid', 'Lasiletten', 'Lowpston', 'Moilarorin', 'Novosemide', 'Protargen', 'Radisemide', 'Selectofur', 'Sigasalur', 'Spirofur', 'Synephron', 'Zafimida', '4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid', 'Aldalix', 'Aquarid', 'Aquasin', 'Cetasix', 'Dirine', 'Discoid', 'Diurin', 'Diusil', 'Diuzol', 'Dranex', 'Edemid', 'Edenol', 'Endural', 'Farsix', 'Franyl', 'Frumex', 'Frumide', 'Frusema', 'Furetic', 'Furfan', 'Furmid', 'Furocot', 'Furomen', 'Furomex', 'Furosan', 'Furose', 'Furosix', 'Furoter', 'Fursol', 'Hydrex', 'Kofuzon', 'Kolkin', 'Kutrix', 'Lasemid', 'Liside', 'Luscek', 'Nelsix', 'Odemase', 'Odemex', 'Promide', 'Puresis', 'Radouna', 'Salinex', 'Salurex', 'Salurid', 'Uridon', 'Uritol', 'Aldic', 'Depix', 'Desal', 'Eliur', 'Fluss', 'Furex', 'Furix', 'Golan', 'Hydro', 'Nadis', 'Retep', 'Rosis', 'Vesix', 'Mita', 'Apo-Furosemide', 'Furo-puren', 'Lasix Retard', 'less Diur', 'Neo-renal', 'Furo-Basan', 'Furosemidu', 'Urex-M', 'Nephron', 'Furomide M.D.', 'Furosemida', '4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid', 'LB 502', '5-(Aminosulfonyl)-4-chloro-2-[(2-furylmethyl)amino]benzoic acid', '2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid', 'LB-502', '4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid', 'NCI-C55936', 'Lasix (TN)', 'Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]-', 'Diumide-K', '4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid', '4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid', 'Chlor-N-(2-furylmethyl)-5-sulfamylanthranilsaeure', 'Anthranilic acid, 4-chloro-N-furfuryl-5-sulfamoyl-', 'CHEMBL35', '4-Chloro-2-((furan-2-ylmethyl)amino)-5-sulfamoylbenzoic acid', 'NSC-269420', '5-(Aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoic acid', 'Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)-', '7LXU5N7ZO5', 'DTXSID6020648', 'CHEBI:47426', 'Furosemidu [Polish]', '5-(Aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)benzoic acid', 'MFCD00010549', 'CAS-54-31-9', 'Furosemidum [INN-Latin]', 'Furosemida [INN-Spanish]', 'NCGC00016241-06', 'Sal diureticum', 'Furosemide ""mita""', 'FUN', 'DTXCID80648', 'Furosemide mita', 'Furosemide oral', '4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid', '5-(Aminosulfonyl)-4-chloro-2-([2-furanylmethyl]amino)benzoic acid', '5-(aminosulfonyl)-4-chloro-2-[(furan-2-ylmethyl)amino]benzoic acid', 'SMR000058202', 'CCRIS 1951', ""furosemide ''mita''"", 'HSDB 3086', 'SR-01000765380', 'EINECS 200-203-6', 'Hoe-058A', 'UNII-7LXU5N7ZO5', 'NSC 269420', 'BRN 0840915', 'Neosemid', 'Zafurida', 'Chlor-N-(2-furylmethyl)-5-sulfamylanthranilsaeure [German]', '5-(AMINOSULFONYL)-4-CHLORO-2-((2-FURYLMETHYL)AMINO)BENZOIC ACID', 'Furosemide, 4', 'Urex M', 'furosemide (lasix)', 'Prestwick_752', 'Frumil (Salt/Mix)', 'FUROSCIX', 'Furosemide [USAN:USP:INN:BAN:JAN]', 'Spectrum_001100', '1z9y', 'FUROSEMIDE [MI]', 'FUROSEMIDE [INN]', 'FUROSEMIDE [JAN]', 'Prestwick0_000341', 'Prestwick1_000341', 'Prestwick2_000341', 'Prestwick3_000341', 'Spectrum2_001005', 'Spectrum3_000437', 'Spectrum4_000560', 'Spectrum5_000744', 'FUROSEMIDE [HSDB]', 'FUROSEMIDE [IARC]', 'FUROSEMIDE [USAN]', 'F0182', 'FUROSEMIDE [VANDF]', 'UPCMLD-DP022', 'FUROSEMIDE [MART.]', 'SCHEMBL9811', 'FUROSEMIDE [USP-RS]', 'FUROSEMIDE [WHO-DD]', 'FUROSEMIDE [WHO-IP]', 'Oprea1_667724', 'BSPBio_000401', 'BSPBio_002054', 'KBioGR_001259', 'KBioSS_001580', '5-18-09-00555 (Beilstein Handbook Reference)', 'MLS001066374', 'MLS001306403', 'MLS002548896', 'BIDD:GT0139', 'DivK1c_000575', 'SPECTRUM1500310', 'SPBio_001129', 'SPBio_002322', 'BPBio1_000443', 'Furosemide (JP17/USP/INN)', 'GTPL4839', 'FUROSEMIDE [GREEN BOOK]', 'FUROSEMIDE [ORANGE BOOK]', 'UPCMLD-DP022:001', 'BDBM25902', 'HMS501M17', 'KBio1_000575', 'KBio2_001580', 'KBio2_004148', 'KBio2_006716', 'KBio3_001274', '4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid', '4-chloro-2-[(2-furylmethyl)amino]-5-sulfamoylbenzoic acid', 'FUROSEMIDE [EP MONOGRAPH]', 'NINDS_000575', 'FUROSEMIDE [USP MONOGRAPH]', 'HMS1569E03', 'HMS1920B03', 'HMS2090K06', 'HMS2091H05', 'HMS2096E03', 'HMS2233H03', 'HMS3259M03', 'HMS3370J22', 'HMS3655E09', 'HMS3713E03', 'HMS3874G03', 'Pharmakon1600-01500310', 'Furosemide 1.0 mg/ml in Methanol', 'FUROSEMIDUM [WHO-IP LATIN]', 'HY-B0135', 'Tox21_110322', 'Tox21_202213', 'Tox21_302971', '4-CHLORO-N-FURFURYL-5-SULFAMOYLANTHRANILIC ACID pound>>Furosemide', 'CCG-40223', 'NSC269420', 'NSC757039', 'WLN: T5OJ B1MR CG FVQ DSZW', 'AKOS000266625', 'Tox21_110322_1', 'BCP9000708', 'CS-1915', 'DB00695', 'KS-1226', 'NC00453', 'NSC-757039', 'IDI1_000575', 'SMP1_000129', 'NCGC00016241-01', 'NCGC00016241-02', 'NCGC00016241-03', 'NCGC00016241-04', 'NCGC00016241-05', 'NCGC00016241-07', 'NCGC00016241-08', 'NCGC00016241-10', 'NCGC00016241-11', 'NCGC00090893-01', 'NCGC00090893-02', 'NCGC00090893-03', 'NCGC00090893-05', 'NCGC00090893-06', 'NCGC00256523-01', 'NCGC00259762-01', 'AC-11067', 'BF166384', 'BP-13261', 'SBI-0051389.P003', 'AB00052001', 'NS00008630', 'SW196894-3', 'C07017', 'D00331', 'D87719', 'EN300-126738', 'AB00052001-10', 'AB00052001-11', 'AB00052001_12', 'AB00052001_13', 'A830094', 'Q388801', 'SR-01000765380-2', 'SR-01000765380-3', 'SR-01000765380-7', 'BRD-K78010432-001-05-8', 'BRD-K78010432-001-10-8', 'Z275128584', '4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid', 'Furosemide, British Pharmacopoeia (BP) Reference Standard', 'Furosemide, European Pharmacopoeia (EP) Reference Standard', '4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid', 'Furosemide, United States Pharmacopeia (USP) Reference Standard', '4-CHLORO-N-FURFURYL-5-SULFAMOYLANTHRANILIC ACID Furosemide', '5-(Aminosulfamyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoic acid', '5-(Aminosulfonyl)-4-chloro-2-[(2-furylmethyl)amino]benzoic acid #', 'Furosemide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Furosemide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'furosemide', 'Furosemide', '54-31-9']"	330.00772	1.2926600000000006	negative	mcedrug	pluskal_fda_drugs_5005_E3_id
LEZWWPYKPKIXLL-UHFFFAOYSA-N	LEZWWPYKPKIXLL	Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	econazole	['econazole', '27220-47-9', 'Ecostatin', 'Econazolum', 'Econazol', '(+-)-Econazole', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'Spectazole', 'UNII-6Z1Y2V4A7M', 'NSC 187789', 'NSC-187789', '6Z1Y2V4A7M', 'CCRIS 9032', 'Econazol [INN-Spanish]', 'EINECS 248-341-6', 'BRN 0964150', '(+/-)-ECONAZOLE', '1-(2-((4-Chlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1H-Imidazole, 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-', 'DTXSID2029872', 'CHEBI:82873', 'SQ 13050', '1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'NSC187789', '(+/-)-Econazol', '1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole', 'Econazol (INN-Spanish)', '1-{2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'ECONAZOLE (MART.)', 'ECONAZOLE [MART.]', 'ECONAZOLE (EP MONOGRAPH)', 'ECONAZOLE [EP MONOGRAPH]', 'Ekonazole', 'Imidazole, 1,2,4-dichloro-beta-(p-chlorobenzyl)oxyphenethyl-', '1-(2,4-Dichloro-.beta.-((p-chlorobenzyl)oxy)phenethyl)imidazole', '1-[2,4-Dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]imidazole', 'R-14827', '1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'Imidazole, 1-(2,4-dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)-', '1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-', 'Econazole [USAN]', 'MICONAZOLE IMPURITY B (EP IMPURITY)', 'MICONAZOLE IMPURITY B [EP IMPURITY]', 'Econazole (USAN/INN)', 'NCGC00018258-03', 'econazolo', 'Econazole [USAN:INN:BAN]', 'rac-econazole', '1-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[2-(4-Chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '(RS)-econazole', '()-Econazol', 'Spectrum_001223', 'ECONAZOLE [INN]', 'ECONAZOLE [MI]', '(.+/-.)-Econazole', 'Prestwick0_000304', 'Prestwick1_000304', 'Prestwick2_000304', 'Prestwick3_000304', 'Spectrum2_001439', 'Spectrum3_001467', 'Spectrum4_000446', 'Spectrum5_001033', 'ECONAZOLE [VANDF]', 'CHEMBL808', 'ECONAZOLE [WHO-DD]', 'SCHEMBL34498', 'BSPBio_000268', 'BSPBio_002993', 'KBioGR_000832', 'KBioSS_001703', 'cid_68589', 'DivK1c_000113', 'SPBio_001578', 'SPBio_002487', 'BPBio1_000296', 'CHEBI:4754', 'DTXCID409872', 'GTPL2446', 'BDBM31773', 'KBio1_000113', 'KBio2_001703', 'KBio2_004271', 'KBio2_006839', 'KBio3_002493', 'D01AC03', 'G01AF05', 'NINDS_000113', 'HY-B0885', 'MFCD00800993', 's5492', 'AKOS015889868', '( inverted exclamation markA)-Econazol', '1H-Imidazole,4-dichlorophenyl)ethyl]-', 'CCG-268426', 'DB01127', 'IDI1_000113', 'NCGC00018258-02', 'NCGC00018258-05', 'NCGC00018258-06', 'NCGC00018258-07', 'NCGC00018258-09', 'AS-13862', 'MFCD00058160 (.HNO3)', 'NCI60_001564', 'NCI60_001947', 'SBI-0051682.P002', 'AB00053611', 'FT-0630530', 'NS00005601', 'C08068', 'D03936', 'F14858', 'AB00053611-20', 'AB00053611_21', 'AB00053611_22', 'EN300-7371061', '68797-31-9 (.HNO3)', 'A818963', 'Q417141', 'MICONAZOLE NITRATE IMPURITY B [EP IMPURITY]', 'W-107123', 'BRD-A51820102-008-05-7', 'BRD-A51820102-008-16-4', '1-[2,4-Dichloro-b-[(p-chlorobenzyl)oxy]phenethyl]imidazole', 'Imidazole,4-dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]-', '1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole', '1-[2-(4-chloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole', 'Imidazole, 1-(2,4-dichloro-.beta.-((p-chlorobenzyl)oxy)phenethyl)-', 'rac-1-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[(2RS)-2-[(4-Chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'econazole', 'Econazole', '27220-47-9']	380.024996	5.691980000000004	positive	mcedrug	pluskal_fda_drugs_5005_E3_id
KJHOZAZQWVKILO-UHFFFAOYSA-N	KJHOZAZQWVKILO	N=C(N=C(N)N)N1CCOCC1	N=C(N=C(N)N)N1CCOCC1	Moroxydine	['Moroxydine', '3731-59-7', 'Moroxydinum', 'N-carbamimidoylmorpholine-4-carboximidamide', '4-Morpholinecarboximidoylguanidine', 'SKF 8898-A', 'O611591WAH', 'Moroxydine (INN)', 'Bimolin', 'Virumin', 'MOROXYDINE [INN]', 'Moroxidina', 'Virugon', 'Wirumin', 'Moroxydinum [INN-Latin]', 'Moroxidina [INN-Spanish]', 'Moroxydine [INN:BAN:DCF]', 'NCGC00016623-01', '1-(Morpholinocarboxyimidoyl)guanidin', 'EINECS 223-093-1', 'CAS-3160-91-6', 'n-(aminoiminomethyl)-4-morpholinecarboximidamide', 'UNII-O611591WAH', 'SKF 8898A', 'N-[amino(imino)methyl]morpholine-4-carboximidamide hydrochloride', 'MOROXYDINE [MI]', 'Prestwick0_000084', 'Prestwick1_000084', 'Prestwick2_000084', 'Prestwick3_000084', 'amino(iminomorpholin-4-ylmethyl)carboxamidine', 'MOROXYDINE [MART.]', 'MOROXYDINE [WHO-DD]', 'N-(diaminomethylidene)-4-morpholinecarboximidamide', 'N-(diaminomethylidene)morpholine-4-carboximidamide', 'BSPBio_000008', 'SCHEMBL246710', 'SPBio_001947', 'BPBio1_000010', 'DTXSID3048526', 'SCHEMBL19038555', 'CHEBI:94665', 'KJHOZAZQWVKILO-UHFFFAOYSA-N', 'TNP00098', 'AKOS001727990', 'DB13597', 'N-(morpholine-4-carboximidoyl)guanidine', 'NCGC00016623-02', 'NCGC00016623-03', 'NCGC00016623-06', 'NCGC00016623-07', 'AC-12034', 'SBI-0207053.P001', 'FT-0679557', 'NS00009215', 'D07250', 'EN300-215759', 'A823597', 'Q781304', 'BRD-K57291914-003-05-2', 'Moroxydine (hydrochloride)', '3160-91-6', 'Moroxydine', 'Moroxydine (hydrochloride)', '3160-91-6']	171.11201	-1.4732299999999994	positive	mcedrug	pluskal_fda_drugs_5005_E3_id
FVTWTVQXNAJTQP-UHFFFAOYSA-N	FVTWTVQXNAJTQP	OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2	OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2	UMECLIDINIUM	"['UMECLIDINIUM', 'Umeclidinium [USAN]', 'Umeclidinium ion', 'Umeclidinium cation', 'UNII-GE2T1418SV', 'GE2T1418SV', '869185-19-3', 'GSK573719', 'CHEBI:79041', 'DTXSID00235971', 'Umeclidinium (USAN)', 'GSK-573719', 'CHEMBL523299', '1-(2-(BENZYLOXY)ETHYL)-4-(HYDROXY(DIPHENYL)METHYL)-1-AZONIABICYCLO(2.2.2)OCTANE', '1-(2-(Benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)-1-azoniabicyclo(2.2.2)octane', '1-[2-(benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane', '1-Azoniabicyclo(2.2.2)octane, 4-(hydroxydiphenylmethyl)-1-(2-(phenylmethoxy)ethyl)-', 'UMECLIDINIUM [VANDF]', 'UMECLIDINIUM [WHO-DD]', 'GTPL7354', 'SCHEMBL2033192', 'CHEMBL1187833', 'DTXCID30158462', 'BDBM50267614', 'DB09076', 'NCGC00379061-01', 'NS00040693', 'D10180', 'Q21011235', 'di(phenyl)-[1-[2-(phenylmethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol', 'Umeclidinium bromide', '869113-09-7', 'Incruse Ellipta', 'GSK573719A', 'Umeclidinium (bromide)', 'Anoro Ellipta', 'GSK-573719A', 'UNII-7AN603V4JV', 'umeclidinii bromidum', 'UMEC', '7AN603V4JV', ""bromure d'umeclidinium"", 'bromuro de umeclidinio', '1-[2-(Benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-quinuclidinium Bromide', 'CHEBI:79040', 'DTXSID50235966', '1-(2-(benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)quinuclidin-1-ium bromide', 'Diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide', 'TRELEGY ELLIPTA COMPONENT UMECLIDINIUM BROMIDE', 'UMECLIDINIUM BROMIDE COMPONENT OF TRELEGY ELLIPTA', '1-(2-(Benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)-1-azoniabicyclo(2.2.2)octane bromide', '1-[2-(benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide', '1-(2-((BENZYL)OXY)ETHYL)4-(HYDROXYDI(PHENYL)METHYL)-1-AZABICYCLO(2.2.2)OCTAN-1-IUM BROMIDE', 'incruse', 'Umeclidinium bromide [USAN]', 'Umeclidinium brom', '1-(2-(benzyloxy)ethyl)-4-(hydroxy(diphenyl)methyl)-1-azoniabicyclo(2.2.2)octane bromide', '1-[2-(benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide', 'Umeclidinium bromide [USAN:INN]', '4-[Hydroxy(diphenyl)methyl]-1-[2-[(phenylmethyl)oxy]ethyl]-1-azoniabicyclo[2.2.2]octane bromide', '4-[Hydroxy(diphenyl)methyl]-1-{2-[(phenylmethyl)oxy]ethyl}-1-azoniabicyclo[2.2.2]octane Bromide', 'Incruse ellipta (TN)', 'C29H34BrNO2', 'SCHEMBL109931', 'DTXCID80158457', 'R03BB07', 'UMECLIDINIUM BROMIDE [MI]', 'PEJHHXHHNGORMP-UHFFFAOYSA-M', 'Umeclidinium bromide (JAN/USAN)', 'HMS3885A04', 'UMECLIDINIUM BROMIDE [INN]', 'UMECLIDINIUM BROMIDE [JAN]', 'BCP11148', 'EX-A1683', 'GSK 573719A', 'UMECLIDINIUM BROMIDE [VANDF]', 'UMECLIDINIUM BROMIDE [WHO-DD]', 'AKOS025404842', 'CCG-269761', 'CS-0874', 'SB16738', 'AC-30852', 'AS-57320', 'HY-12100', 'SY226333', 'UMECLIDINIUM BROMIDE [ORANGE BOOK]', 'FT-0775078', 'NS00127433', 'D10181', 'A916880', 'EN300-18166815', 'Q15624035', '1-[2-(Benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-quinuclidiniumBromide', '1-[2-(benzyloxy)ethyl]-4(hydroxydiphenylmethyl)-1-azoniabicyclo[2.2.2]octane bromide', 'diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;bromide', '1-Azoniabicyclo(2.2.2)octane, 4-(hydroxydiphenylmethyl)-1-(2-(phenylmethoxy)ethyl)-, bromide (1:1)', 'GSK-573719 pound>> GSK573719 pound>> GSK 573719 pound>>GSK573719A;GSK-573719A;GSK 573719A', 'UMECLIDINIUM', 'Umeclidinium (bromide)', '869113-09-7']"	428.258406	4.975870000000005	positive	mcedrug	pluskal_fda_drugs_5005_E3_id
PSWFFKRAVBDQEG-YGQNSOCVSA-N	PSWFFKRAVBDQEG	CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	THYMOPENTIN	['THYMOPENTIN', '69558-55-0', 'TP-5', 'Timunox', 'Arg-Lys-Asp-Val-Tyr', 'Sintomodulina', 'Thymopoietin pentapeptide', 'ORF-15244', '(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oic acid', 'Thymopoietin 32-36', 'DTXSID9046609', 'NSC-760116', 'IMMUNOX', 'Hg-thymopentin', 'ORF 15244', 'Pentapeptide-1', 'Thymopentin,(S)', 'Oristar thymopentin', 'Sh-pentapeptide-1', 'NCGC00166412-01', 'TP-5 Acetate', 'RKDVY', 'Thymopentin (USAN/INN)', 'SCHEMBL44001', 'Thymopentin Acetate (TP-5)', 'MLS000069768', 'Arg-Lys-Asp-Val-Tyr; RKDVY', 'CHEMBL156025', 'L-Tyrosine, L-arginyl-L-lysyl-L-a-aspartyl-L-valyl-', 'DTXCID7026609', 'Thymopoetin 32-36-pentapeptide', 'Thymopentin, >=97% (HPLC)', 'CHEBI:135870', 'PSWFFKRAVBDQEG-YGQNSOCVSA-N', 'HMS2231E14', 'HMS3264A15', 'Pharmakon1600-01506200', '(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid', 'HY-N7122', 'Tox21_112420', 'MFCD00214200', 'NSC760116', 'AKOS015994638', 'CCG-270365', 'HS-2029', 'SMP1_000105', 'SMR000058921', 'CAS-69558-55-0', 'CS-0020412', 'S3668', 'imino-15-isopropyl-7,10,13,16-tetraoxo-', '12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-', 'D06117', '2,8,11,14,17-pentaazanonadecan-19-oic acid', 'Q7799637', 'BRD-K52097716-001-01-1', '(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-', '(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oicacid', 'THYMOPENTIN', 'Thymopentin', '69558-55-0']	679.365324	-2.9180200000000074	both	mcedrug	pluskal_fda_drugs_5005_E3_id
DUYJMQONPNNFPI-UHFFFAOYSA-N	DUYJMQONPNNFPI	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	osimertinib	['osimertinib', '1421373-65-0', 'AZD-9291', 'Mereletinib', 'AZD9291', 'AZD 9291', 'UNII-3C06JJ0Z2O', 'Osimertinib [USAN]', 'osimertinibum', '3C06JJ0Z2O', 'AZD-9291 FREE BASE', 'N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide', 'N-(2-{[2-(Dimethylamino)ethyl](Methyl)amino}-4-Methoxy-5-{[4-(1-Methyl-1h-Indol-3-Yl)pyrimidin-2-Yl]amino}phenyl)prop-2-Enamide', 'mereletinib (obsolete INN)', 'N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide', 'CHEBI:90943', 'MereletinibAZD-9291,Osimertinib', '2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-2-propenamide', 'N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide', 'Mereletinib [INN]', 'C28H33N7O2', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)prop-2-enamide', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)acrylamide', 'OSIMERTINIB [MI]', 'OSIMERTINIB [INN]', 'AZD 9291(Osimertinib)', 'Osimertinib (AZD9291)', 'Osimertinib; AZD 9291', 'Osimertinib; AZD-9291', 'OSIMERTINIB [WHO-DD]', 'GTPL7719', 'CHEMBL3353410', 'SCHEMBL14660911', 'AMY9161', 'EX-A314', 'L01XE35', 'DUYJMQONPNNFPI-UHFFFAOYSA-N', 'DTXSID501025961', 'HMS3653E10', 'HMS3672M05', 'BCP08626', 'BDBM50029668', 'MFCD27988062', 'NSC779217', 'NSC781254', 'NSC800812', 's7297', 'AKOS025290756', 'CCG-264683', 'CS-2018', 'DB09330', 'NSC-779217', 'NSC-781254', 'NSC-800812', 'SB22952', 'NCGC00378622-03', 'NCGC00378622-04', 'NCGC00378622-10', 'AC-29019', 'AS-16943', 'HY-15772', '4714B', 'NS00073136', 'SW219863-1', 'EN300-7382438', 'A854509', 'Q21506464', '2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-; N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide; AZD 9291; Osimertinib; Tagrisso', 'N(2{[2(diMethylaMino)ethyl](Methyl)aMino}4Methoxy5{[4(1Methyl1Hindol3yl)pyriMidin2yl]aMino}phenyl)prop2enaMide;Osimertinib', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)acrylamide', 'N-(2-{2-Dimethylaminoethyl-methylamino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'Osimertinib mesylate', '1421373-66-1', 'osimertinib', 'Osimertinib mesylate', '1421373-66-1']	499.269573	1.7165100000000004	positive	mcedrug	pluskal_fda_drugs_5005_E3_id
BHTRKEVKTKCXOH-LBSADWJPSA-N	BHTRKEVKTKCXOH	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Tauroursodeoxycholic acid	['Tauroursodeoxycholic acid', '14605-22-2', 'Tauroursodeoxycholate', 'TUDCA', 'Ursodeoxycholyltaurine', 'Taurursodiol', 'Taurolite', 'ursodoxicoltaurine', 'UR 906', 'Tauroursodesoxycholic acid', 'Ursodeoxy cholic acid', 'Taurursodiol [USAN]', '60EUX8MN5X', 'CHEMBL272427', 'CHEBI:80774', 'Ur-906', 'Taurursodiol (USAN)', 'ursodoxicoltaurine (INN)', 'URSODOXICOLTAURINE [INN]', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine', '3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid', '2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-Dihydroxy-24-Oxocholan-24-Yl]amino}ethanesulfonic Acid', 'TUDCA;UR 906;Taurolite', 'UNII-60EUX8MN5X', 'ST 24:1;O3;T', 'Ethanesulfonic acid,2-[[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine', 'TUDA', 'MFCD00065451', 'N-ursodeoxycholoyltaurine', 'Tauroursodeoxycholic Acid, Sodium Salt', 'SCHEMBL40764', 'GTPL4746', 'Tauroursodeoxycholic acid;TUDCA', 'DTXSID80932754', 'EX-A730', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid', 'HMS3885C19', 'URSODOXICOLTAURINE [WHO-DD]', 'Taurine, N-(3-alpha,7-beta-dihydroxy-5-beta-cholan-24-oyl)-,', 'BDBM50236230', 'LMST05040015', 's3654', 'Sodium tauroursodeoxycholate, >=95%', 'WHO 11388', 'AKOS040746761', 'CCG-269687', 'DB08834', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid', '2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid', 'AC-34539', 'HY-19696', 'CS-0016289', 'NS00069560', 'T1567', '3alpha,7beta-dihydroxy-5beta-cholanoyltaurine', 'D11836', 'Relyvrio (sodium phenylbutyrate + taurursodiol)', 'A808445', 'Q7688907', 'Ursodeoxycholic acid-taurin/Tauroursodeoxycholic acid', '3,7-Dihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid', '3.ALPHA.,7.BETA.-DIHYDROXY-5.BETA.-CHOLANOYLTAURINE', '2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', '2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid', 'Ethanesulfonic acid, 2-(((3-alpha,5-beta,7-beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-', 'Tauroursodeoxycholic acid dihydrate', '117609-50-4', 'TUDCA dihydrate', 'Tauroursodeoxycholate (dihydrate)', 'U7XRV7RZ1I', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid;dihydrate', 'Taurolite dihydrate', 'UR 906 dihydrate', 'UNII-U7XRV7RZ1I', 'TAURURSODIOL DIHYDRATE', 'Tauroursodeoxycholate dihydrate', 'Tauroursodeoxycholicaciddihydrate', 'URSODOXICOLTAURINE DIHYDRATE', 'HY-19696B', 'MFCD09750398', 'AKOS025310181', 'MS-29900', 'CS-0094057', 'RELYVRIO COMPONENT TAURURSODIOL DIHYDRATE', 'TAURURSODIOL DIHYDRATE COMPONENT OF RELYVRIO', 'ALBRIOZA component TAUROURSODEOXYCHOLIC ACID DIHYDRATE', 'AMX-0035 COMPONENT TAUROURSODEOXYCHOLIC ACID DIHYDRATE', 'AMX0035 COMPONENT TAUROURSODEOXYCHOLIC ACID DIHYDRATE', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.BETA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, HYDRATE (1:2)', 'Ethanesulfonic acid, 2-(((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, hydrate (1:2)', 'Tauroursodeoxycholic acid', 'Tauroursodeoxycholate (dihydrate)', '117609-50-4']	499.296759	3.3973000000000013	both	mcedrug	pluskal_fda_drugs_5005_E4_id
PSWFFKRAVBDQEG-YGQNSOCVSA-N	PSWFFKRAVBDQEG	CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	THYMOPENTIN	['THYMOPENTIN', '69558-55-0', 'TP-5', 'Timunox', 'Arg-Lys-Asp-Val-Tyr', 'Sintomodulina', 'Thymopoietin pentapeptide', 'ORF-15244', '(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oic acid', 'Thymopoietin 32-36', 'DTXSID9046609', 'NSC-760116', 'IMMUNOX', 'Hg-thymopentin', 'ORF 15244', 'Pentapeptide-1', 'Thymopentin,(S)', 'Oristar thymopentin', 'Sh-pentapeptide-1', 'NCGC00166412-01', 'TP-5 Acetate', 'RKDVY', 'Thymopentin (USAN/INN)', 'SCHEMBL44001', 'Thymopentin Acetate (TP-5)', 'MLS000069768', 'Arg-Lys-Asp-Val-Tyr; RKDVY', 'CHEMBL156025', 'L-Tyrosine, L-arginyl-L-lysyl-L-a-aspartyl-L-valyl-', 'DTXCID7026609', 'Thymopoetin 32-36-pentapeptide', 'Thymopentin, >=97% (HPLC)', 'CHEBI:135870', 'PSWFFKRAVBDQEG-YGQNSOCVSA-N', 'HMS2231E14', 'HMS3264A15', 'Pharmakon1600-01506200', '(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid', 'HY-N7122', 'Tox21_112420', 'MFCD00214200', 'NSC760116', 'AKOS015994638', 'CCG-270365', 'HS-2029', 'SMP1_000105', 'SMR000058921', 'CAS-69558-55-0', 'CS-0020412', 'S3668', 'imino-15-isopropyl-7,10,13,16-tetraoxo-', '12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-', 'D06117', '2,8,11,14,17-pentaazanonadecan-19-oic acid', 'Q7799637', 'BRD-K52097716-001-01-1', '(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-', '(6S,9S,12S,15S,18S)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oicacid', 'Thymopentin (acetate)', '89318-88-7', 'THYMOPENTIN', 'Thymopentin (acetate)', '89318-88-7']	679.365324	-2.9180200000000074	both	mcedrug	pluskal_fda_drugs_5005_E4_id
UGJMXCAKCUNAIE-UHFFFAOYSA-N	UGJMXCAKCUNAIE	NCC1(CC(=O)O)CCCCC1	NCC1(CC(=O)O)CCCCC1	gabapentin	['gabapentin', '60142-96-3', 'Neurontin', 'Gabapentine', '1-(Aminomethyl)cyclohexaneacetic acid', 'Aclonium', 'Gabapetin', 'Gabapentinum', '2-[1-(aminomethyl)cyclohexyl]acetic acid', 'Gabapentino', 'Fanatrex', 'Gralise', 'Serada', 'Cyclohexaneacetic acid, 1-(aminomethyl)-', 'gabapentina', 'Vultin', 'Goe-3450', '2-(1-(aminomethyl)cyclohexyl)acetic acid', '(1-Aminomethyl-cyclohexyl)-acetic acid', 'Go 3450', '[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID', 'CI-945', 'Gabapentine [INN-French]', 'Gabapentinum [INN-Latin]', 'Neuontin', 'Sefelsa', 'Gabapentino [INN-Spanish]', 'DM-1796', 'GOE 2450', 'GOE 3450', 'CI 945', 'Therapentin-90', 'CCRIS 7210', '1-(Aminomethyl)-cyclohexaneacetic acid', 'DM-5689', 'HSDB 7364', 'Gabapentin-D10', 'EINECS 262-076-3', 'UNII-6CW7F3G59X', 'Gabarone', 'NSC-742194', 'BRN 2359739', 'CARBATIN', '6CW7F3G59X', 'DTXSID0020074', 'CHEBI:42797', '1126623-20-8', 'CHEMBL940', 'NSC-759254', 'GABAPENTIN; NEURONTIN', 'DTXCID5074', 'Gabapentin [USAN:USP:INN:BAN]', 'Gabapentino [Spanish]', 'NSC 742194', 'NSC 759254', 'NCGC00015466-08', 'Gabapen', 'CAS-60142-96-3', 'Gabapentin GR', 'Gabapentine (INN-French)', 'Gabapentinum (INN-Latin)', 'Gabapentino (INN-Spanish)', 'GABAPENTIN (MART.)', 'GABAPENTIN [MART.]', 'GABAPENTIN (USP-RS)', 'GABAPENTIN [USP-RS]', 'GBN', 'GABAPENTIN (EP IMPURITY)', 'GABAPENTIN [EP IMPURITY]', 'GABAPENTIN (EP MONOGRAPH)', 'GABAPENTIN [EP MONOGRAPH]', 'gabapentinium', 'gabapentin (Neurontin)', 'GABAPENTIN (USP MONOGRAPH)', 'GABAPENTIN [USP MONOGRAPH]', 'Gabapentin (USAN:USP:INN:BAN)', '(1-(aminomethyl)cyclohexyl)acetic acid', 'Neurontin (TN)', '1-(Aminomethyl)cyclohexaneacetate', 'SR-01000000019', 'Neurentin', 'SolutitionKits', 'Gabapentin-ER', 'Novo-Gabapentine', 'Gabapentin, solid', 'GraliseStarter Pack', 'DDS-2003', 'Prestwick_151', '1-(Aminomethyl)cyclohexaneaceticAcid', 'Gralise (TN)', 'MFCD00865286', 'Gabapentinum (Latin)', 'Tocris-0806', 'GABAPENTIN [MI]', 'Lopac-G-154', 'Gaba 300-EZS', 'GABAPENTIN [INN]', 'GABAPENTIN [JAN]', 'Prestwick0_000861', 'Prestwick1_000861', 'Prestwick2_000861', 'Prestwick3_000861', 'GABAPENTIN [HSDB]', 'GABAPENTIN [USAN]', 'G-154', 'GABAPENTIN [VANDF]', 'Gabapentin-d10, 1mg/mL', 'SCHEMBL8343', 'GABAPENTIN [WHO-DD]', 'Lopac0_000582', 'BSPBio_000901', 'Gabapentin (JAN/USP/INN)', 'MLS000069358', 'BIDD:GT0656', 'SPBio_002822', 'BPBio1_000993', 'GTPL5483', 'Gabapentin, 1mg/ml in Methanol', 'GABAPENTIN [ORANGE BOOK]', 'HMS1570N03', 'HMS2089J03', 'HMS2097N03', 'HMS2236O03', 'HMS3261F06', 'HMS3650A20', 'HMS3714N03', '1-aminomethyl cyclohexaneacetic acid', '1-aminomethylcyclohexane acetic acid', 'BCP25698', 'HY-A0057', '(1-Aminomethylcyclohexyl)acetic acid', '1-(aminomethyl)cyclohexanacetic acid', 'Tox21_110157', 'Tox21_500582', 'BDBM50080153', 'NSC742194', 's2133', '1-(aminomethyl)cyclohexyl-acetic Acid', 'AKOS000280865', 'Gabapentin (1.0 mg/mL in Methanol)', 'Tox21_110157_1', '1-Aminomethyl-1cyclohexane-acetic acid', 'AB07485', 'AC-1485', 'CCG-204671', 'CS-1545', 'DB00996', 'KS-1064', 'LP00582', 'SDCCGSBI-0050564.P002', '1-aminomethyl-1-cyclohexane-acetic acid', 'NCGC00015466-01', 'NCGC00015466-02', 'NCGC00015466-03', 'NCGC00015466-04', 'NCGC00015466-05', 'NCGC00015466-06', 'NCGC00015466-07', 'NCGC00015466-09', 'NCGC00015466-11', 'NCGC00015466-27', 'NCGC00016891-01', 'NCGC00021545-02', 'NCGC00021545-04', 'NCGC00021545-05', 'NCGC00261267-01', 'SMR000058311', 'SBI-0206904.P001', 'AE1 - Newer Anti-epileptic drug mixtures 1', 'AM20070538', 'EU-0100582', 'G0318', 'NS00000335', '10B - Known Drug Blood Quantification Sample', 'EN300-52516', '1ST10209D10-1000', 'C07018', 'D00332', 'Gabapentin 100 microg/mL in Acetonitrile:Methanol', 'L000733', 'Q410352', 'SR-01000000019-2', 'SR-01000000019-6', 'SR-01000000019-11', 'Z336079954', 'Gabapentin, European Pharmacopoeia (EP) Reference Standard', 'Gabapentin, United States Pharmacopeia (USP) Reference Standard', 'Gabapentin, Pharmaceutical Secondary Standard; Certified Reference Material', 'gabapentin', 'Gabapentin', '60142-96-3']	171.125929	1.3702999999999994	positive	mcedrug	pluskal_fda_drugs_5005_E4_id
WYQFJHHDOKWSHR-MNOVXSKESA-N	WYQFJHHDOKWSHR	CCC1CN(C(=O)NCC(F)(F)F)CC1c1cnc2cnc3c(cc[nH]3)n12	CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(cc[nH]3)n12	Upadacitinib	['Upadacitinib', '1310726-60-3', 'ABT-494', 'Rinvoq', 'Upadacitinib anhydrous', 'UNII-4RA0KN46E0', '4RA0KN46E0', 'ABT 494', 'ABBV-599 COMPONENT UPADACITINIB', 'UPADACITINIB COMPONENT OF ABBV-599', '(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide', '(3S,4R)-3-ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide', '1-Pyrrolidinecarboxamide, 3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-, (3S,4R)-', 'upadacitinib hydrate', '(3S,4R)-3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-1-pyrrolidinecarboxamide', 'REL-(-)-(3S,4R)-3-ETHYL-4-(3H-IMIDAZO(1,2-A)PYRROLO(2,3-E)PYRAZIN-8-YL)-N-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-1-CARBOXAMIDE', 'upadacitinibum', 'Upadacitinib [USAN]', 'UPADACITINIB [MI]', 'Upadacitinib, ABT-494', 'Upadacitinib (USAN/INN)', 'UPADACITINIB [INN]', 'Upadacitinib [USAN:INN]', 'Upadacitinib (ABT-494)', 'UPADACITINIB [WHO-DD]', 'GTPL9246', 'SCHEMBL9991056', 'CHEMBL3622821', 'C17H19F3N6O', 'L04AA44', 'WYQFJHHDOKWSHR-MNOVXSKESA-N', 'DTXSID901027919', 'UPADACITINIB [ORANGE BOOK]', 'AMY16528', 'BCP19011', 'EX-A1628', 'BDBM50503287', 'MFCD30502663', 's8162', 'AKOS030567686', 'CS-6150', 'DB15091', 'ABT494;ABT-494;ABT 494', 'NCGC00588874-01', 'AC-30326', 'AS-56379', 'HY-19569', 'NS00133778', 'C72237', 'D10994', 'Q27074125', 'Z2831495606', '(3S,4R)-3-ETHYL-4-(3H-IMIDAZO(1,2-A)PYRROLO(2,3-E)PYRAZIN- 8-YL)-N-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-1-CARBOXAMIDE TYROSINE KINASE INHIBITOR', '(3S,4R)-3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-N-(2,2,2- trifluoroethyl)pyrrolidine-1-carboxamide', '(3S,4R)-3-ETHYL-4-(3H-IMIDAZO(1,2-A)PYRROLO(2,3-E)PYRAZIN-8-YL)-N-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-1-CARBOXAMIDE TYROSINE KINASE INHIBITOR', '1831899-72-9', 'rel-(3R,4S)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-1-pyrrolidinecarboxamide', 'Upadacitinib', 'Upadacitinib', '1310726-60-3']	380.157244	2.21056	both	mcedrug	pluskal_fda_drugs_5005_E4_id
DOMXUEMWDBAQBQ-WEVVVXLNSA-N	DOMXUEMWDBAQBQ	CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	terbinafine	['terbinafine', '91161-71-6', 'Lamisil', 'Lamasil', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine', 'Lamisil Tablet', 'SF-86-327', 'Lamisil AT', 'Terbinafina', 'SF 86-327', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine', 'terbinafin', 'Terbinafinum', 'Terbinex', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalene methanamine', 'UNII-G7RIW8S0XP', 'G7RIW8S0XP', 'BRN 4256376', 'CHEBI:9448', 'Terbinafine free base', 'DTXSID2023640', 'TDT 067', 'TDT-067', 'CHEMBL822', '1-NAPHTHALENEMETHANAMINE, N-(6,6-DIMETHYL-2-HEPTEN-4-YNYL)-N-METHYL-, (E)-', 'DTXCID703640', 'EC 618-706-8', '(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine', '91161-71-6 (free base)', 'OSURNIA COMPONENT TERBINAFINE', 'Zabel', 'TERBINAFINE COMPONENT OF OSURNIA', 'NCGC00159346-02', '(2E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine', 'N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-1-naphthalenemethanamine', 'TERBINAFINE (MART.)', 'TERBINAFINE [MART.]', '[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)[(naphthalen-1-yl)methyl]amine', 'TERBINAFINE (EMA EPAR VETERINARY)', 'TERBINAFINE [EMA EPAR VETERINARY]', 'Lamasil (TN)', 'CAS-91161-71-6', 'Terbinafine (USAN/INN)', 'Corbinal', 'Terbinafine [USAN:INN:BAN]', 'N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine hydrochloride', 'TERBINAFINE [MI]', 'Terbinafine, SF-86-327, Lamisil, TBNF', 'TERBINAFINE [INN]', 'TERBINAFINE [USAN]', 'TERBINAFINE [VANDF]', 'SCHEMBL36794', 'SCHEMBL37843', 'TERBINAFINE [WHO-DD]', 'MLS006011885', 'BIDD:GT0825', 'Terbinafine (Lamisil, Terbinex)', 'TERBINAFINE [GREEN BOOK]', 'CHEBI:94705', 'D01AE15', 'D01BA02', 'TERBINAFINE [ORANGE BOOK]', 'HMS2089B20', 'HMS3715L08', 'BCP22896', '-ylmethyl)hept-2-en-4-yn-1-amine', 'Tox21_111591', '(E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine', 'BDBM50018518', 'HY-17395A', 'MFCD00242672', 's1725', 'AKOS001451917', 'Tox21_111591_1', 'AC-8561', 'CCG-221253', 'CS-1944', 'DB00857', 'GS-3099', '(E)-N,6,6-trimethyl-N-(naphthalen-1', 'NCGC00159346-03', 'NCGC00159346-04', 'NCGC00188975-01', 'SF86-327', 'SMR004703509', 'SBI-0206829.P001', 'NS00000664', 'SW197656-3', 'T3677', 'C08079', 'D02375', 'EN300-832786', 'AB00698510-07', 'AB00698510-09', 'AB00698510-10', 'AB00698510-11', 'AB00698510_12', 'AB00698510_13', 'AB00698510_14', 'A843743', 'EN300-25297578', 'Q415259', 'BRD-K68132782-003-05-4', 'Z2315576259', '(6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine', 'SF 86-327; SF-86-327; SF86-327; Lamasil; Lamisil AT', '((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine', '(6,6-dimethylhept-2-en-4-yn-1-yl)(methyl)[(naphthalen-1-yl)methyl]amine', '1N,6,6-trimethyl-1N-(1-naphthylmethyl)-(E)-2-hepten-4-yn-1-amine', '(6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine(Terbinafine)', '[(E)-6,6-dimethyl-hept-2-en-4-ynyl]-methyl-(naphthalen-1-yl-methyl)-amine', '1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-', 'Terbinafine hydrochloride', 'Terbinafine HCl', '78628-80-5', 'Lamisil Krem', 'Bramazil', 'Bramizil', 'Muzonal', 'Terbina', 'Terbine', 'Athletes foot', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine hydrochloride', 'SF 86-327 hydrochloride', 'Terbinafinum [Latin]', 'DRG-0286', 'NSC-759113', 'UNII-012C11ZU6G', 'Terbinafine (as hydrochloride)', 'CHEBI:77614', '012C11ZU6G', 'TDT 067 hydrochloride', 'terbinafine monohydrochloride', 'CPD000469152', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine hydrochloride', 'DTXSID90229223', 'EC 616-640-4', 'Terbinafine hydrochloride [USP:JAN]', 'MFCD00145430', 'trans-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthylmethylamine Hydrochloride', 'Terbinafinum (Latin)', 'NSC 759113', '78628-80-5 (HCl)', '[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine hydrochloride', '1-Naphthalenemethanamine, N-(6,6-dimethyl-2-hepten-4-ynyl)-N-methyl-, (E)-, monohydrochloride', '1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-, hydrochloride (1:1)', 'Terbinafina [Spanish]', 'MycoVa', 'Terbinafine hydrochloride (USP:JAN)', '(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-aminium chloride', '(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine hydrochloride', '(2E)-N,6,6-Trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine hydrochloride (1:1)', '(2E)-N,6,6-TRIMETHYL-N-(NAPHTHALEN-1-YLMETHYL)HEPT-2-EN-4-YN-1-AMINE HYDROCHLORIDE', '(E)-N-(6,6-DIMETHYL-2-HEPTEN-4-YNYL)-N-METHYL-1-NAPHTHALENEMETHYLAMINE, HYDROCHLORIDE', 'C21H26ClN', 'TRANS-N-(6,6-DIMETHYL-2-HEPTEN-4-YLYL)-N-METHYL-1-NAPHTHYLMETHYLAMINE HYDROCHLORIDE', 'TERBINAFINE HYDROCHLORIDE (MART.)', 'TERBINAFINE HYDROCHLORIDE [MART.]', '1-NAPHTHALENEMETHANAMINE, N-(6,6-DIMETHYL-2-HEPTEN-4-YNYL)-N-METHYL-, (E)-, HYDROCHLORIDE', 'SMR000469152', 'TERBINAFINE HYDROCHLORIDE (USP-RS)', 'TERBINAFINE HYDROCHLORIDE [USP-RS]', 'TERBINAFINE HYDROCHLORIDE (EP MONOGRAPH)', 'TERBINAFINE HYDROCHLORIDE [EP MONOGRAPH]', 'TERBINAFINE HYDROCHLORIDE (USP MONOGRAPH)', 'TERBINAFINE HYDROCHLORIDE [USP MONOGRAPH]', 'Terbinafine (hydrochloride)', 'lamisilat', 'Shoprite', 'SilkaAntifungal', 'Terbisil', 'Afogan', 'TerbiFoam', 'InnoNyx', 'KrogerAntifungal', 'SilkaGel', 'Antifungal Foot', 'SilkaJock Itch', 'Lamisil AT Cream', 'ShopkoAthletes Foot', 'Lamisil (TN)', 'LamisilAT Jock Itch', 'WalgreensAthletes Foot', 'Good Neighbor Pharmacy', 'terbinafin hydrochloride', 'Terbinafine Hydochloride', 'Lamisil ATfor Jock Itch', 'CVS PharmacyAthletes Foot', 'TERBINAFINE HCL 5%', 'SCHEMBL36793', 'SCHEMBL36795', 'Terbinafine Tablets 250 mg', 'MLS001066620', 'MLS001304037', 'MLS001401424', 'Terbinafine Hydrochloride,(S)', 'CHEMBL1200832', 'DTXCID10151714', 'GoodSenseTerbinafine Hydrochloride', 'HTU-520', '(Z)-N,6,6-Trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine hydrochloride', 'Pharmakon1600-01505392', 'Terbinafine hydrochloride, >=98%', 'Terbinafine hydrochloride (Lamisil)', '[(2Z)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)[(naphthalen-1-yl)methyl]amine hydrochloride', 'AC-761', 'NSC759113', 's2557', 'TERBINAFINE HYDROCHLORIDE [MI]', 'AKOS015844100', 'AKOS025149216', 'Terbinafine hydrochloride (JP17/USP)', 'BCP9000834', 'CCG-101026', 'CS-1123', 'KS-1289', 'NC00276', 'TERBINAFINE HYDROCHLORIDE [JAN]', 'TERBINAFINE HYDROCHLORIDE [VANDF]', 'BT164461', 'HY-17395', 'LS-14899', 'SF-86327', 'TERBINAFINE HYDROCHLORIDE [WHO-DD]', 'NM-100060', 'D2049', 'NS00076449', 'SW197656-2', 'D02219', 'TERBINAFINE HYDROCHLORIDE [ORANGE BOOK]', 'A839463', 'Q-201790', 'Q27147212', 'Terbinafine hydrochloride, Antibiotic for Culture Media Use Only', 'Terbinafine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(2E)-N,6,6-Trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine monohydrochloride', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;hydrochloride', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-aminehydrochloride', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethanamine hydrochloride', '[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium;chloride', 'N-[(2E)-6,6-Dimethyl-2-hepten-4-yn-1-yl]-N-methyl-1-naphthalenemethanamine hydrochloride', 'Terbinafine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Terbinafine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Terbinafine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'terbinafine', 'Terbinafine hydrochloride', '78628-80-5']	291.1987	4.394170000000004	positive	mcedrug	pluskal_fda_drugs_5005_E4_id
ALIVXCSEERJYHU-UHFFFAOYSA-N	ALIVXCSEERJYHU	CC(=O)OC(C)OC(=O)C(C)c1cc(F)c(-c2ccccc2)cc1	CC(=O)OC(C)OC(=O)C(C)c1cc(F)c(-c2ccccc2)cc1	flurbiprofen axetil	"['flurbiprofen axetil', '91503-79-6', 'Ropion', ""1-Acetoxyethyl 2-(2-fluoro-[1,1'-biphenyl]-4-yl)propanoate"", 'Lipfen', '1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate', 'LFP 83', 'FP 83', 'FP-83', 'I0OU31PUI5', 'DTXSID8048600', 'Ropiopn', 'LFP 83;Ropiopn;LFP-83;LFP83', 'Flurbiprofen axetil (JAN)', 'DTXCID1028526', 'FLURBIPROFEN AXETIL [JAN]', 'Lipo-flurbiprofen axetil', 'Liposomal flurbiprofen axetil', 'CAS-91503-79-6', '1-Acetoxyethyl 2-(2-fluoro-4-biphenylyl)propionate', 'UNII-I0OU31PUI5', '1-acetoxyethyl 2-(2-fluorobiphenyl-4-yl)propanoate', 'LFP83', 'NCGC00182710-01', 'NCGC00182710-02', '1-Acetoxyethyl-2-(2-fluoro-4-biphenylyl)propionate', 'Ropion (TN)', 'Flurbiprofen Axetil,(S)', '4-Biphenylacetic acid, 2-fluoro-alpha-methyl-, 1-acetoxyethyl ester', ""2-Fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid 1-(acetyloxy)ethyl ester"", ""(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-, 1-(acetyloxy)ethyl ester"", 'FP83', 'LFP-83', 'SCHEMBL1649401', 'CHEMBL3183067', 'CHEBI:31627', 'AMY18543', 'BCP21336', 'Ropion; Ropiopn; Lipfen; LFP-83', 'Tox21_113023', 'AC-455', 'FLURBIPROFEN AXETIL [WHO-DD]', 'MFCD00900049', 's6457', 'AKOS024464989', 'Tox21_113023_1', 'DB14938', 'DS-8257', 'HY-101481', 'CS-0021519', 'F1176', 'FT-0668761', 'D01475', 'F17835', '1-acetoxyethyl-2-(2-fluoro-4-biphenyl)propionate', 'A855151', 'J-521373', 'Q27280207', ""Acetoxyethyl 2-(2-fluoro-[1,1'-biphenyl]-4-yl)propanoate"", ""(1,1'-BIPHENYL)-4-ACETIC ACID, 2-FLUORO-.ALPHA.-METHYL-, 1-(ACETYLOXY)ETHYL ESTER"", 'flurbiprofen axetil', 'Flurbiprofen axetil', '91503-79-6']"	330.126737	3.6137700000000015	missing	mcedrug	pluskal_fda_drugs_5005_E4_id
IVVNZDGDKPTYHK-UHFFFAOYSA-N	IVVNZDGDKPTYHK	CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C	CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C	pinacidil	"['pinacidil', '60560-33-0', 'Pinacidil anhydrous', '(R,S)-Pinacidil', 'Pinacidilum', '(+-)-Pinacidil', '(+/-)-Pinacidil', 'P 1134', 'Pinacidil [INN]', 'Pinacidilum [INN-Latin]', 'S-1230', 'UNII-BB4UGO5K0D', 'BB4UGO5K0D', ""N-Cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)guanidine"", 'EINECS 262-294-9', 'S 1230', '1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine', ""Guanidine, N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-"", '2-Cyano-3-(4-pyridinyl)-1-(1,2,2-trimethylpropyl)guanidine', '1-(3,3-Dimethylbutan-2-yl)-2-cyano-3-(pyridin-4-yl)guanidine', 'CHEMBL1159', 'MLS000069377', 'DTXSID7048249', 'UNII-7B0ZZH8P2W', 'SMR000058360', 'Pinacidilum (INN-Latin)', '(Z)-2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine', 'P-1134', 'NSC-759588', 'P-1134;S-1230', 'P-154', 'PINACIDIL (MART.)', ""Guanidine, N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-, monohydrate"", ""GUANIDINE, N''-CYANO-N-4-PYRIDINYL-N'-(1,2,2-TRIMETHYLPROPYL)-,(+/-)-"", 'Anhydrous, Pinacidil', '(+-)-2-Cyano-1-(4-pyridyl)-3-(1,2,2-trimethylpropyl)guanidine monohydrate', 'NSC 759588', 'SR-01000075340', 'SR-05000001757', 'NCGC00025188-04', 'Prestwick_396', 'Spectrum_000387', '(+/-)-2-CYANO-1-(4-PYRIDINYL)-3-(1,2,2-TRIMETHYLPROPYL)GUANIDINE MONOHYDRATE', ""Guanidine, N''-cyano-N-4-pyridinyl-N'-(1,2,2-trimethylpropyl)-, monohydrate, (+-)-"", 'SpecPlus_000759', 'PINACIDIL [MI]', 'Opera_ID_1844', 'Prestwick0_000246', 'Prestwick1_000246', 'Prestwick2_000246', 'Prestwick3_000246', 'Spectrum2_001739', 'Spectrum5_001372', 'PINACIDIL [WHO-DD]', 'CBiol_001878', 'Lopac0_001037', 'SCHEMBL65787', 'BSPBio_000032', 'BSPBio_001461', 'BSPBio_002360', 'KBioGR_000181', 'KBioSS_000181', 'KBioSS_000867', 'MLS002154248', 'DivK1c_006855', 'SPECTRUM2300270', 'SPBio_001818', 'SPBio_002251', 'BPBio1_000036', 'GTPL2412', 'SCHEMBL9260276', 'DTXCID2028224', 'BCBcMAP01_000050', 'BDBM86245', 'CHEBI:91706', 'KBio1_001799', 'KBio2_000181', 'KBio2_000867', 'KBio2_002749', 'KBio2_003435', 'KBio2_005317', 'KBio2_006003', 'KBio3_000361', 'KBio3_000362', 'C02DG01', 'IVVNZDGDKPTYHK-UHFFFAOYSA-N', 'Bio1_000164', 'Bio1_000653', 'Bio1_001142', 'Bio2_000181', 'Bio2_000661', 'HMS1361J03', 'HMS1568B14', 'HMS1791J03', 'HMS1922L10', 'HMS1989J03', 'HMS2089C19', 'HMS2094G21', 'HMS2095B14', 'HMS2234F10', 'HMS3263O15', 'HMS3267P10', 'HMS3371H14', 'HMS3402J03', 'HMS3712B14', 'Pharmakon1600-02300270', 'NSC_4826', 'Tox21_501037', 'BDBM50103517', 'BDBM50240750', 'CCG-39493', 'NSC759588', 'AKOS001637331', 'AKOS025394868', 'AKOS040734857', 'CCG-205115', 'CCG-222341', 'DB06762', 'LP01037', 'SDCCGSBI-0051008.P005', ""Guanidine, N''-cyano-N-4-pyridinyl-N'-(1,2,2-trimethylpropylmonohydrate), (+-)-"", 'IDI1_033931', 'NCGC00015787-02', 'NCGC00015787-03', 'NCGC00015787-04', 'NCGC00015787-05', 'NCGC00015787-06', 'NCGC00015787-09', 'NCGC00025188-02', 'NCGC00025188-03', 'NCGC00025188-05', 'NCGC00025188-06', 'NCGC00025188-07', 'NCGC00025188-08', 'NCGC00025188-10', 'NCGC00095199-01', 'NCGC00095199-02', 'NCGC00095199-03', 'NCGC00095199-04', 'NCGC00188958-01', 'NCGC00247667-01', 'NCGC00261722-01', 'HY-14290', 'MS-23474', 'SBI-0051008.P004', 'CAS_85371-64-8', 'CS-0003257', 'EU-0101037', 'FT-0630932', 'SW197742-2', 'F77807', 'AB00052442-04', 'AB00052442_05', 'AB00052442_06', 'EN300-6486825', 'EN300-28265907', 'Q821869', 'SR-01000075340-1', 'SR-01000075340-3', 'SR-05000001757-1', 'SR-05000001757-2', 'BRD-A43882281-001-06-4', 'BRD-A43882281-001-11-4', 'BRD-A58207013-001-01-2', '3-cyano-2-(3,3-dimethylbutan-2-yl)-1-pyridin-4-ylguanidine', ""N-cyano-N'-(4-pyridyl)-N''-(1,2,2-trimethylpropyl)guanidine"", ""N''''-cyano-N-pyridin-4-yl-N''-(1,2,2-trimethylpropyl)guanidine"", ""N'-cyano-N''-(3,3-dimethylbutan-2-yl)-N-(pyridin-4-yl)guanidine"", ""()-N-Cyano-N''-4-pyridinyl-N''''-(1,2,2-trimethylpropyl)guanidine"", ""(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine"", '4N-cyanoimino(1,2,2-trimethylpropylamino)methyl-4-pyridinamine(Pinacidil)', '4N-cyanoimino[1,2,2-trimethyl-(1R)-propylamino]methyl-4-pyridinamine', '4N-cyanoimino[1,2,2-trimethyl-(1S)-propylamino]methyl-4-pyridinamine', ""N''''-cyano-N-pyridin-4-yl-N''-[(1R)-1,2,2-trimethylpropyl]guanidine"", ""N''''-cyano-N-pyridin-4-yl-N''-[(1S)-1,2,2-trimethylpropyl]guanidine"", ""N''-CYANO-N'-(3,3-DIMETHYLBUTAN-2-YL)-N-(PYRIDIN-4-YL)GUANIDINE"", ""N-Pyridin-4-yl-N''-(1,2,2-trimethyl-propyl)-cyanoguanidine (pinacidil)"", ""( inverted question mark)-N-Cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-guanidine"", ""N''''-cyano-N-pyridin-4-yl-N''-(1,2,2-trimethylpropyl)guanidine ((+)-pinacidil)"", ""N''''-cyano-N-pyridin-4-yl-N''-(1,2,2-trimethylpropyl)guanidine (Pinacidil)"", '113563-69-2', ""GUANIDINE, N''-CYANO-N-4-PYRIDINYL-N'-(1,2,2-TRIMETHYLPROPYL)-, MONOHYDRATE, (+/-)"", 'PINACIDIL MONOHYDRATE', '85371-64-8', 'Pindac', 'Pinacidil hydrate', 'Pinacidil (monohydrate)', '7B0ZZH8P2W', 'DTXSID4045682', 'CHEBI:34923', 'Pinacidil (USAN)', ""Guanidine,N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-, hydrate (1:1)"", 'PINACIDIL [USAN]', '1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine;hydrate', 'DTXCID2025682', 'PINACIDIL [MART.]', 'Pinacidil [USAN:INN]', 'SMR000466919', 'Pinacidilhydrate', 'Pindac (TN)', 'PINACIDIL [JAN]', 'PINACIDIL [VANDF]', 'CAS-85371-64-8', ""Guanidine, N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl)-, monohydrate, (+-)-"", 'SCHEMBL65786', 'Pinacidil monohydrate, powder', 'MLS001148221', 'MLS001424146', 'MLS002153255', 'SCHEMBL8478960', 'PINACIDIL [ORANGE BOOK]', 'CHEMBL1200338', 'AFJCNBBHEVLGCZ-UHFFFAOYSA-N', 'HMS2052C13', 'HMS2232E13', 'HMS3394C13', 'PINACIDIL MONOHYDRATE [MI]', 'Tox21_110954', 'HY-14290A', 'AKOS015902794', 'AKOS040734847', 'PINACIDIL MONOHYDRATE [WHO-DD]', 'Tox21_110954_1', 'CCG-101112', 'NC00362', ""Guanidine, N'-cyano-N-4-pyridinyl-N'-(1,2,2-trimethylpropyl)-, monohydrate, (+-)-"", ""Guanidine, N-cyano-N'-4-pyridinyl-N'-(1,2,2-trimethylpropyl)-, monohydrate, (+-)-"", 'NCGC00263652-01', 'AC-22547', 'AS-16742', 'Pinacidil monohydrate (Pinacidil hydrate)', 'CS-0013128', 'NS00055981', 'D05482', 'EN300-127030', 'EN300-28336721', 'Z1617901125', '1-cyano-3-(4-pyridyl)-2-(1,2,2-trimethylpropyl)guanidine', '(E)-2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine hydrate', ""N''-cyano-N'-(3,3-dimethylbutan-2-yl)-N-(pyridin-4-yl)guanidine hydrate"", ""N'-cyano-N''-(3,3-dimethylbutan-2-yl)-N-(pyridin-4-yl)guanidine hydrate"", ""(+/-)-N-Cyano-N'-4-pyridinyl-N&Prime;-(1,2,2-trimethylpropyl)guanidine monohydrate"", ""(+/-)-N-cyano-N'-4-pyridinyl-N''-(1,2,2-trimethylpropyl) guanidine monohydrate"", ""(Z)-N'-CYANO-N-(3,3-DIMETHYLBUTAN-2-YL)-N''-(PYRIDIN-4-YL)GUANIDINE HYDRATE"", ""GUANIDINE, N-CYANO-N'-4-PYRIDINYL-N''-(1,2,2-TRIMETHYLPROPYL)-, HYDRATE (1:1)"", ""GUANIDINE, N''-CYANO-N-4-PYRIDINYL-N'-(1,2,2-TRIMETHYLPROPYL)-, MONOHYDRATE, (+/-)-"", 'pinacidil', 'Pinacidil (monohydrate)', '85371-64-8']"	245.164046	1.97417	both	mcedrug	pluskal_fda_drugs_5005_E4_id
DOMWKUIIPQCAJU-LJHIYBGHSA-N	DOMWKUIIPQCAJU	CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	HYDROXYPROGESTERONE CAPROATE	"['HYDROXYPROGESTERONE CAPROATE', '630-56-8', 'Delalutin', 'Primolut Depot', 'Hydroxyprogesterone hexanoate', 'Hormofort', 'Proge', 'Syngynon', 'Depo-Proluton', 'Proluton Depot', 'Teralutil', 'Estralutin', 'Hylutin', 'Hyproval', 'Kaprogest', 'Relutin', 'Lutate', 'Makena', 'Neolutin forte', 'Progesterone caproate', 'Duraluton', 'Idrogestene', 'Luteocrin', 'Lutopron', 'Hyroxon', 'Luteocrin depot', 'Hyproval-PA', '17-Caproxyprogesterone', 'Corlutin L.A.', '17alpha-Hydroxyprogesterone caproate', 'NSC-17592', 'Gestiva', 'Procyte depo', '17-OHPC', '17alpha-Caproyloxypregn-4-ene-3,20-dione', '17-alpha-hydroxy-progesterone caproate', 'Progesterone retard pharlon', 'Gesterol LA 250', '17-alpha-Hydroxyprogesterone caproate', 'Oxiprogesterone Caproate', 'Idroprogesterone caproato', '17-((1-Oxohexyl)oxy)pregn-4-ene-3,20-dione', '17alpha-Hydroxyprogesterone hexanoate', 'Progesterone, 17-hydroxy-, hexanoate', ""Caproate d'hydroxyprogesterone"", 'Caproato de hidroxiprogesterona', 'MLS000028438', '17a-hydroxyprogesterone caproate', 'DTXSID6043915', 'UNII-276F2O42F5', '17-Hydroxypregn-4-ene-3,20-dione hexanoate', 'EINECS 211-138-8', '17 alpha-hydroxyprogesterone caproate', '17-alpha-Hydroxyprogesterone hexanoate', '17.alpha.-caproyloxy-p4', '17alpha-Hydroxyprogesterone n-caproate', '276F2O42F5', 'Pregn-4-ene-3,20-dione, 17-hydroxy-, hexanoate', 'Pregn-4-ene-3,20-dione, 17-((1-oxohexyl)oxy)-', '17-alpha-Hydroxy progesterone n-caproate', 'SMR000058336', 'MLS001148643', 'CHEBI:5812', '3,20-Dioxo-4-pregnen-17alpha-yl hexanoat', '3,20-Dioxopregn-4-en-17alpha-yl caproate', '17alpha-Hydroxyprogesterone-17alpha caproate', 'DTXCID4023915', '17-alpha-Hexanoyloxypregn-4-ene-3,20-dione', '17a-Hydroxyprogesterone hexanoate', 'NSC17592', '17-alpha hydroxyprogesterone caproate', '17.alpha.-Hydroxyprogesterone caproate', '(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl hexanoate', '17.alpha.-Hydroxyprogesterone hexanoate', 'Hydroxyprogesteroni caproas [INN-Latin]', 'NCGC00021268-03', '17.alpha.-Hydroxyprogesterone n-caproate', 'Hexanoic acid, ester with 17-hydroxypregn-4-ene-3,20-dione', ""Caproate d'hydroxyprogesterone [INN-French]"", 'Hydroxyprogesterone caproate [USP:INN:JAN]', 'Caproato de hidroxiprogesterona [INN-Spanish]', '3,20-Dioxopregn-4-en-17.alpha.-yl caproate', '17.alpha.-Hydroxypregn-4-ene-3,20-dione hexanoate', 'Pregn-4-ene-3,20-dione, 17-[(1-oxohexyl)oxy]-', 'Hydroxyprogesteroni caproas (INN-Latin)', '3,20-Dioxopregn-4-en-17-yl hexanoate', 'Delalutin (TN)', '17P', 'CAS-630-56-8', ""Caproate d'hydroxyprogesterone (INN-French)"", 'HYDROXYPROGESTERONE CAPROATE (MART.)', 'Hydroxyprogesterone caproate (USP:INN:JAN)', 'HYDROXYPROGESTERONE CAPROATE [MART.]', 'HYDROXYPROGESTERONE CAPROATE (USP-RS)', 'HYDROXYPROGESTERONE CAPROATE [USP-RS]', 'Caproato de hidroxiprogesterona (INN-Spanish)', '17|A-Hydroxyprogesterone caproate', 'HYDROXYPROGESTERONE CAPROATE (USP MONOGRAPH)', 'HYDROXYPROGESTERONE CAPROATE [USP MONOGRAPH]', 'Hydroxyprogesteroni caproas', 'Lewntogest', 'Idroprogesterone caproato [DCIT]', '17|A-Hydroxyprogesterone hexanoate', 'Hyproval P.A.', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate', 'Hylutin (TN)', 'Makena (TN)', 'Progesterone, hexanoate', 'Opera_ID_1479', 'Deluteval 2X (Salt/Mix)', 'SCHEMBL5330', '17alpha-CAPROYLOXY-P4', 'MLS002207289', '17alpha-Caproyloxyprogesterone', '17-hydroxyprogesterone-caproate', 'cid_169870', 'CHEMBL1200848', 'BDBM70293', '17alpha-Hydroxyprogesteron-Caproat', 'HMS2230L08', 'BCP16081', 'HY-B0742', 'Tox21_113502', 'Tox21_302333', 'MFCD00072134', 's4674', 'AKOS005267159', 'Tox21_113502_1', '17 alpha -Hydroxyprogesterone Caproate', 'CCG-268987', 'DB06789', 'GS-3233', 'NCGC00021268-04', 'NCGC00255784-01', '(1S,11S,15S,2R,10R,14R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0 <11,15>]heptadec-6-en-14-yl hexanoate', 'HYDROXYPROGESTERONE CAPROATE [INN]', 'HYDROXYPROGESTERONE CAPROATE [JAN]', 'Pregn-4-ene-3, 17-hydroxy-, hexanoate', '17alpha-hexanoyloxy-4pregnene-3,20-dione', 'Hydroxyprogesterone caproate (JAN/USP/INN)', 'HYDROXYPROGESTERONE CAPROATE [VANDF]', 'Pregn-4-ene-3, 17-[(1-oxohexyl)oxy]-', '17-Hydroxypregn-4-ene-3,20-dione caproate', 'H0994', 'HYDROXYPROGESTERONE CAPROATE [WHO-DD]', 'NS00021273', '17alpha-Hydroxyprogesterone hexanoate, >=98%', 'C08148', 'D00949', 'H10189', '17-.alpha.-Hexanoyloxypregn-4-ene-3,20-dione', '17alpha-Hydroxypregn-4-ene-3,20-diene Caproate', 'EN300-7422372', '17alpha-Hydroxyprogesterone caproate [Progestins]', '3,20-Dioxopregn-4-en-17.alpha.-yl hexanoate #', 'A834188', 'HYDROXYPROGESTERONE CAPROATE [ORANGE BOOK]', 'SR-01000003075', '17.alpha.-Hydroxypregn-4-ene-3,20-dione caproate', '17.ALPHA.-HYDROXYPROGESTERONE CAPROATE [MI]', 'Q-201222', 'Q3792032', 'SR-01000003075-3', '17alpha-HYDROXYPREGN-4-ENE-3,20-DIONE HEXANOATE', '17-Hydroxyprogesterone hexanoate;17-Hydroxyprogesterone caproate', 'Hydroxyprogesterone caproate, United States Pharmacopeia (USP) Reference Standard', '(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl hexanoate', '(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl hexanoate', '[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate;17-Caproxyprogesterone', 'HYDROXYPROGESTERONE CAPROATE', 'Hydroxyprogesterone caproate', '630-56-8']"	428.29266	5.969600000000007	missing	mcedrug	pluskal_fda_drugs_5005_E4_id
IWCWQNVIUXZOMJ-MISYRCLQSA-N	IWCWQNVIUXZOMJ	CC(C)c1c(S(=O)(=O)O)cc2c(c1)CCC1C(C)(C(=O)O)CCCC21C	CC(C)c1c(S(=O)(=O)O)cc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C	Ecabet	['Ecabet', '33159-27-2', 'Ecabet [INN]', 'Ecabet (INN)', '(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid', '13-Isopropyl-12-sulfopodocarpa-8,11,13-trien-15-oic acid', 'DTXSID7046881', '2K02669KWP', 'NCGC00181160-01', 'Ecabetum', 'Ecabetum [INN-Latin]', '(1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid', 'UNII-2K02669KWP', 'ECABET [WHO-DD]', 'ECABET [MI]', 'SCHEMBL373030', 'CHEMBL2104585', 'DTXCID5026881', 'CHEBI:135593', 'BCP12970', 'HY-B0691', 'Tox21_112763', 'AKOS015917316', 'DB05265', 'AS-55875', 'CAS-33159-27-2', 'CS-0009589', 'NS00069179', 'D07885', 'D81888', '(4Beta)-12-Sulfoabieta-8,11,13-trien-18-oic acid', 'Q20817236', '(1R,4AS,10AR)-1,4A-DIMETHYL-7-(PROPAN-2-YL)-6-SULFO-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID', 'Ecabet (sodium)', '86408-72-2', 'Ecabet', 'Ecabet (sodium)', '86408-72-2']	380.165745	3.8794600000000026	negative	mcedrug	pluskal_fda_drugs_5005_E5_id
IYUHJBHUQSINCX-XTZHGVARSA-O	IYUHJBHUQSINCX	CC[PH](CC)(CC)[Au+][SH-]C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	CC[PH](CC)(CC)[Au+][SH-][C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	Auranofin	['Auranofin', '34031-32-8', 'Auranofin', 'Auranofin', '34031-32-8']	680.148334	1.6064999999999996	missing	mcedrug	pluskal_fda_drugs_5005_E5_id
ODKNJVUHOIMIIZ-RRKCRQDMSA-N	ODKNJVUHOIMIIZ	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	floxuridine	"['floxuridine', '50-91-9', '5-Fluorodeoxyuridine', ""2'-Deoxy-5-fluorouridine"", 'Fluorodeoxyuridine', 'FUDR', 'Deoxyfluorouridine', 'Floxuridin', 'FdUrd', ""5-Fluoro-2'-deoxyuridine"", 'Fluoruridine deoxyribose', '5FdU', 'Floxiridina', 'Floxuridinum', '5-Fluoro-2-desoxyuridine', ""5-Fluorouracil 2'-deoxyriboside"", '5-fluoro-1-((2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1h,3h)-dione', '5 Fluorodeoxyuridine', 'FDUR', ""beta-5-Fluoro-2'-deoxyuridine"", '5-Fluoro-2-deoxyuridine', 'Floxuridinum [INN-Latin]', '5-FdUrd', '1-(2-Deoxy-beta-D-ribofuranosyl)-5-fluorouracil', 'Floxiridina [INN-Spanish]', ""Uridine, 2'-deoxy-5-fluoro-"", '5-Fluorouracil deoxyriboside', 'NSC-27640', ""1beta-D-2'-Deoxyribofuranosyl-5-flurouracil"", ""1-beta-D-2'-Deoxyribofuranosyl-5-flurouracil"", '5-FUDR', 'floxidine', 'NSC 27640', 'CHEBI:60761', 'HSDB 3227', 'EINECS 200-072-5', ""Uridine, 2'-deoxy-5-fluoro"", 'UNII-039LU44I5M', 'BRN 0090221', 'DTXSID3023057', 'AI3-50691', '039LU44I5M', 'MFCD00006530', '5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'CHEMBL917', 'Floxuridine [USAN:USP:INN]', 'MLS000069439', ""Uridine, 2'-deoxy-5'-fluoro-"", 'DTXCID603057', ""5-Fluoro-2'-deoxy-beta-uridine"", '5-24-06-00291 (Beilstein Handbook Reference)', 'NSC27640', 'Ro 5-0360', 'FdU', 'NCGC00023722-05', 'SMR000059051', ""5-Fluor-1-(beta-2'-deoxyribofuranosyl)pyrimidin-2,4(1H,3H)-dion"", 'Floxuridinum (INN-Latin)', 'Floxiridina (INN-Spanish)', 'FLOXURIDINE (MART.)', 'FLOXURIDINE [MART.]', 'FLOXURIDINE (USP-RS)', 'FLOXURIDINE [USP-RS]', 'Floxuridine (USAN:USP:INN)', 'FLOXURIDINE (USP IMPURITY)', 'FLOXURIDINE [USP IMPURITY]', 'FLOXURIDINE (USP MONOGRAPH)', 'FLOXURIDINE [USP MONOGRAPH]', 'CAS-50-91-9', '5-Fluoro-1-((2R,4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione', ""(+)-5-fluoro-2'-deoxyuridine"", '(+)-5-fluorodeoxyuridine', 'FUDR (TN)', 'floxuridina', 'Floxuridine,(S)', '5-Fluoro-dUrd', 'Floxuridine (Fludara)', 'Fluorouridine Deoxyribose', 'Floxuridine (USP/INN)', 'FLOXURIDINE [MI]', '2-Deoxy-5-fluorouridine', 'Opera_ID_1559', 'FLOXURIDINE [INN]', ""2-deoxy-5'-fluorouridine"", 'FLOXURIDINE [HSDB]', 'FLOXURIDINE [USAN]', 'Epitope ID:138108', ""5-Fluor-1-(beta-2'-deoxyribofuranosyl)pyrimidin-2,4(1H,3H)-dion [Czech]"", '5-Fluorouridine Deoxyribose', 'FLOXURIDINE [VANDF]', 'SCHEMBL4424', ""2''-deoxy-5-fluorouridine"", ""2'-deoxy-5-fluoro uridine"", ""5-fluoro-2''-deoxyuridine"", 'FLOXURIDINE [WHO-DD]', 'MLS002695934', 'MLS006011768', ""5-fluoro-2''-Deoxy-uridine"", ""2'-deoxy-5-fluoro-d-uridine"", 'GTPL4801', 'FLOXURIDINE [ORANGE BOOK]', 'L01BC09', 'ODKNJVUHOIMIIZ-RRKCRQDMSA-N', 'HMS2090I12', 'HMS2230N22', 'HMS3715A11', 'BCP02871', 'HY-B0097', 'Tox21_110892', 'BDBM50340678', 's1299', 'AKOS005622662', 'Tox21_110892_1', 'BCP9000691', 'CCG-220965', 'CS-1827', 'DB00322', 'PS-7520', 'SRI-9246-15', 'SRI-9246_18', 'NCGC00023722-03', 'NCGC00023722-06', 'NCGC00023722-08', '1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,3-dihydropyri midine-2,4-dione', '136353-77-0', 'AC-16391', 'BP-58649', 'BCP0726000269', 'WR-138720', 'D2235', 'NS00015076', 'EN300-52649', 'D04197', 'SR-01000000001', 'J-700034', 'Q5462356', 'SR-01000000001-2', ""1-BETA-D-2'-DEOXYRIBOFURANOSYL-5-FLUOROURACIL"", 'BRD-K47832606-001-26-9', 'BRD-K47832606-001-30-1', ""5-Fluoro-2'-deoxyuridine, thymidylate synthase inhibitor"", 'Z756475348', '1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluorouracil', 'Floxuridine, United States Pharmacopeia (USP) Reference Standard', '5-Fluoro-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione', '5-fluoro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', '5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'floxuridine', 'Floxuridine', '50-91-9']"	246.0652	0.1161800000000001	negative	mcedrug	pluskal_fda_drugs_5005_E5_id
DBPWSSGDRRHUNT-CEGNMAFCSA-N	DBPWSSGDRRHUNT	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	hydroxyprogesterone	['hydroxyprogesterone', '17ALPHA-HYDROXYPROGESTERONE', '68-96-2', '17-Hydroxyprogesterone', '17a-Hydroxyprogesterone', 'Prodix', 'Prodox', 'Gestageno gador', '17-alpha-Hydroxyprogesterone', 'Setaderm', 'Oxiprogesteronum', 'Pregn-4-ene-3,20-dione, 17-hydroxy-', '17-Hydroxypregn-4-ene-3,20-dione', 'Hidroxiprogesterona', 'Hydroxyprogesteronum', '17alpha-Hydroxy-4-pregnene-3,20-dione', '17alpha-Hydroxy-progesterone', 'Pregn-4-ene-3,20-dione-17-ol', 'delta(4)-Pregnene-17alpha-ol-3,20-dione', '17|A-Hydroxyprogesterone', 'Gestageno', 'Idrossiprogesterone [DCIT]', '17-OH Progesterone', '17-Hydroxypregn-4-en-3,20-dione', 'alpha Hydroxy progesterone', 'HSDB 3343', 'Hydroxyprogesteronum [INN-Latin]', 'Hidroxiprogesterona [INN-Spanish]', '17OHP', '17.alpha.-Hydroxyprogesterone', '604-09-1', 'CHEBI:17252', '17alpha hydroxyprogesterone', 'EINECS 200-699-4', 'NSC 15468', 'NSC-15468', 'BRN 2062088', 'DTXSID6040747', 'UNII-21807M87J2', 'U 3096', 'MLS000028453', 'MLS001076300', '17-OHP', '21807M87J2', 'DTXCID4020747', '4-Pregnen-17a-ol-3,20-dione', 'U-3096', '4-08-00-02189 (Beilstein Handbook Reference)', 'Delta4-Pregnen-17alpha-ol-3,20-dione', 'NCGC00093949-03', 'alpha-17Hydroxypregn-4-ene-3,20-dione', 'SMR000058349', 'Hydroxyprogesterone (INN)', '(9beta)-17-Hydroxypregn-4-Ene-3,20-Dione', 'HYDROXYPROGESTERONE [INN]', 'Hydroxyprogesteronum (INN-Latin)', 'Hidroxiprogesterona (INN-Spanish)', 'Idrossiprogesterone', 'CAS-68-96-2', '17alpha-Hydroxypregn-4-ene-3,20-dione', 'Hydroxyprogesterone [INN:BAN]', '17 Hydroxyprogesterone', '17Alpha-hydroxy progesterone', '17 alpha Hydroxyprogesterone', '17 alpha-Hydroxyprogesterone', 'MFCD00003659', '3QZ', 'Pregn-4-ene-3,20-dione, 17-hydroxy-, (17a)-', '(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one', '17-Hydroxyprogeoterone', '17-alpha-Hydroxypregn-4-ene-3,20-dione', '17-hydroxy-progesterone', '17-a-Hydroxyprogesterone', '17-Hydroxyprogesterone, (17 alpha)-Isomer', 'Opera_ID_1812', '17?-Hydroxy Progesterone', 'bmse000472', 'bmse000598', 'Epitope ID:152220', '17|A-Hydroxy Progesterone', 'SCHEMBL8068', 'CHEMBL1062', 'BIDD:PXR0103', 'Lopac0_000565', '17.alpha.-Hydoxyprogesterone', 'MLS002695950', 'GTPL5104', 'Progesterone, 17alpha-hydroxy-', 'Pregn-4-ene-3,20-dione, 17-hydroxy-, (17.alpha.)-', 'Pregn-4-ene-3, 17-hydroxy-', 'DTXSID00859075', 'HYDROXYPROGESTERONE [HSDB]', 'HMS2090M08', 'HMS2234J04', 'HMS3261B12', 'HYDROXYPROGESTERONE [VANDF]', 'D4-Pregnen-17a-ol-3,20-dione', 'HY-B0891', 'NSC15468', 'Pregn-4-en-17a-ol-3,20-dione', 'HYDROXYPROGESTERONE [WHO-DD]', 'Tox21_111233', 'Tox21_301530', 'Tox21_500565', 'BDBM50423511', 'LMST02030161', 's4507', '17alpha-Hydroxyprogesterone, >=95%', '17a-Hydroxypregn-4-ene-3,20-dione', 'AKOS015955623', 'Tox21_111233_1', 'CCG-204655', 'CS-4354', 'DB14570', 'FD12004', 'KS-5312', 'LP00565', 'SDCCGSBI-0050548.P002', '4-Pregnen-17.alpha.-ol-3,20-dione', 'NCGC00093949-04', 'NCGC00093949-05', 'NCGC00093949-08', 'NCGC00255425-01', 'NCGC00261250-01', '17alpha-hydroxy-pregn-4-ene-3,20-dione', '17.ALPHA.-HYDROXYPROGESTERONE [MI]', '17.alpha.-Hydroxypregna-4-ene-3,20-dione', 'EU-0100565', 'H1250', 'NS00115894', 'C01176', 'D08052', 'H 5752', '17-Hydroxypregn-4-ene-3,20-dione, (+/-)-', 'AB00490003-08', '17-Alpha-Hydroxyprogesterone, 1mg/ml in Methanol', 'Q175901', '17.ALPHA.-HYDROXYPREGN-4-ENE-3,20-DIONE', 'W-104646', '17-Hydroxypregn-4-ene-3,20-dione-, (17.alpha.)-', '7A45BEF6-ADD0-4B3E-A014-2DE930D3B67B', '17alpha-Hydroxyprogesterone, VETRANAL(TM), analytical standard', '(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one', '(8R,10R,13S,17R)-17-Acetyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', '110850-01-6', '17α-Hydroxyprogesterone', 'hydroxyprogesterone', '17α-Hydroxyprogesterone', '68-96-2']	330.219495	3.838400000000002	positive	mcedrug	pluskal_fda_drugs_5005_E5_id
DOMXUEMWDBAQBQ-WEVVVXLNSA-N	DOMXUEMWDBAQBQ	CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	terbinafine	['terbinafine', '91161-71-6', 'Lamisil', 'Lamasil', '(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine', 'Lamisil Tablet', 'SF-86-327', 'Lamisil AT', 'Terbinafina', 'SF 86-327', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine', 'terbinafin', 'Terbinafinum', 'Terbinex', '(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalene methanamine', 'UNII-G7RIW8S0XP', 'G7RIW8S0XP', 'BRN 4256376', 'CHEBI:9448', 'Terbinafine free base', 'DTXSID2023640', 'TDT 067', 'TDT-067', 'CHEMBL822', '1-NAPHTHALENEMETHANAMINE, N-(6,6-DIMETHYL-2-HEPTEN-4-YNYL)-N-METHYL-, (E)-', 'DTXCID703640', 'EC 618-706-8', '(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine', '91161-71-6 (free base)', 'OSURNIA COMPONENT TERBINAFINE', 'Zabel', 'TERBINAFINE COMPONENT OF OSURNIA', 'NCGC00159346-02', '(2E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine', 'N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-1-naphthalenemethanamine', 'TERBINAFINE (MART.)', 'TERBINAFINE [MART.]', '[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)[(naphthalen-1-yl)methyl]amine', 'TERBINAFINE (EMA EPAR VETERINARY)', 'TERBINAFINE [EMA EPAR VETERINARY]', 'Lamasil (TN)', 'CAS-91161-71-6', 'Terbinafine (USAN/INN)', 'Corbinal', 'Terbinafine [USAN:INN:BAN]', 'N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine hydrochloride', 'TERBINAFINE [MI]', 'Terbinafine, SF-86-327, Lamisil, TBNF', 'TERBINAFINE [INN]', 'TERBINAFINE [USAN]', 'TERBINAFINE [VANDF]', 'SCHEMBL36794', 'SCHEMBL37843', 'TERBINAFINE [WHO-DD]', 'MLS006011885', 'BIDD:GT0825', 'Terbinafine (Lamisil, Terbinex)', 'TERBINAFINE [GREEN BOOK]', 'CHEBI:94705', 'D01AE15', 'D01BA02', 'TERBINAFINE [ORANGE BOOK]', 'HMS2089B20', 'HMS3715L08', 'BCP22896', '-ylmethyl)hept-2-en-4-yn-1-amine', 'Tox21_111591', '(E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine', 'BDBM50018518', 'HY-17395A', 'MFCD00242672', 's1725', 'AKOS001451917', 'Tox21_111591_1', 'AC-8561', 'CCG-221253', 'CS-1944', 'DB00857', 'GS-3099', '(E)-N,6,6-trimethyl-N-(naphthalen-1', 'NCGC00159346-03', 'NCGC00159346-04', 'NCGC00188975-01', 'SF86-327', 'SMR004703509', 'SBI-0206829.P001', 'NS00000664', 'SW197656-3', 'T3677', 'C08079', 'D02375', 'EN300-832786', 'AB00698510-07', 'AB00698510-09', 'AB00698510-10', 'AB00698510-11', 'AB00698510_12', 'AB00698510_13', 'AB00698510_14', 'A843743', 'EN300-25297578', 'Q415259', 'BRD-K68132782-003-05-4', 'Z2315576259', '(6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine', 'SF 86-327; SF-86-327; SF86-327; Lamasil; Lamisil AT', '((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine', '(6,6-dimethylhept-2-en-4-yn-1-yl)(methyl)[(naphthalen-1-yl)methyl]amine', '1N,6,6-trimethyl-1N-(1-naphthylmethyl)-(E)-2-hepten-4-yn-1-amine', '(6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine(Terbinafine)', '[(E)-6,6-dimethyl-hept-2-en-4-ynyl]-methyl-(naphthalen-1-yl-methyl)-amine', '1-Naphthalenemethanamine, N-[(2E)-6,6-dimethyl-2-hepten-4-yn-1-yl]-N-methyl-', 'terbinafine', 'Terbinafine', '91161-71-6']	291.1987	4.394170000000004	positive	mcedrug	pluskal_fda_drugs_5005_E5_id
PJHKBYALYHRYSK-UHFFFAOYSA-N	PJHKBYALYHRYSK	CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC	CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC	Triheptanoin	"['Triheptanoin', '620-67-7', 'Propane-1,2,3-triyl triheptanoate', 'Trioenanthoin', 'Trienanthoin', 'GLYCERYL TRIHEPTANOATE', 'Triheptanoic glyceride', 'Heptanoin, tri-', 'Dermofeel TC 7', 'Triheptylin', 'Dojolvi', 'UX007', 'Glycerol triheptanoate', 'glyceroltriheptanoate', 'Dub thg', 'Dermofeel tc-7', 'Radiamuls 2375', 'Lanol 37T', 'Lanol 37 t', 'UX-007', '2,3-di(heptanoyloxy)propyl heptanoate', 'BRN 1807724', 'Heptanoic acid, 1,2,3-propanetriyl ester', 'UNII-2P6O7CFW5K', 'EINECS 210-647-2', 'Propane-1,2,3-triyl trisheptanoate', '2P6O7CFW5K', 'Glycerol trienanthate', 'Triheptanoin [USAN]', '3-02-00-00769 (Beilstein Handbook Reference)', 'EC 210-647-2', 'MFCD00042910', ""Heptanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester"", 'Triheptanoin (USAN)', '1,2,3-propanetriyl triheptanoate', 'triheptanoina', 'triheptanoine', 'triheptanoinum', 'Dojolvi (TN)', 'TRIHEPTANOIN [MI]', 'TRIHEPTANOIN [INN]', 'TRIHEPTANOIN [INCI]', 'SCHEMBL525618', 'TRIHEPTANOIN [WHO-DD]', 'Glycerol trienanthate, >=94%', 'CHEMBL4297585', 'GTPL11431', 'DTXSID40862306', 'PJHKBYALYHRYSK-UHFFFAOYSA-N', 'Propane-1,2,3-triyltriheptanoate', 'TRIHEPTANOIN [ORANGE BOOK]', 'Heptanoin, tri-(6CI,7CI,8CI)', 'IND106011', 'UX 007', '1R,2S-(-)-Norephedrinehydrochloride', 'AKOS027320524', 'CS-W013852', 'DB11677', 'HY-W013136', 'IND 106011', 'IND-106011', 'IND106011; UX007', 'LS-15081', 'SY125872', '1,3-bis(heptanoyloxy)propan-2-yl heptanoate', 'NS00002549', 'A11580', 'D11465', 'A868568', 'EN300-19627495', 'Q414576', 'W-109093', 'Triheptanoin', 'Triheptanoin', '620-67-7']"	428.313789	5.895800000000007	missing	mcedrug	pluskal_fda_drugs_5005_E5_id
BHTRKEVKTKCXOH-BJLOMENOSA-N	BHTRKEVKTKCXOH	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	TAUROCHENODEOXYCHOLIC ACID	['TAUROCHENODEOXYCHOLIC ACID', '516-35-8', 'Taurochenodeoxycholate', 'Taurochenodesoxycholic acid', 'Chenyltaurine', 'Chenodeoxycholyltaurine', '12-Deoxycholyltaurine', 'Taurine chenodeoxycholate', 'TCDCA', 'Chenodeoxycholoyltaurine', '12-Desoxycholyltaurine', 'CHEMBL185878', 'CHEBI:16525', '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid', '651KU15938', 'N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine', '2-[(3a,7a-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate', 'C26H45NO6S', 'Ursodeoxycholic acid;UDCA', 'ST 24:1;O3;T', 'TUD', 'Taurochenodesoxycholate', 'Taurochenodesoxycholicacid', '6009-98-9', 'n-(3a,7a-dihydroxy-5b-cholan-24-oyl)-taurine', 'SCHEMBL56780', 'GTPL4747', 'SCHEMBL20261728', 'DTXSID101020121', 'HMS3885A10', 'UNII-651KU15938', 'HY-N2027', 'BDBM50375595', 'LMST05040005', 'MFCD00232922', 's3865', 'AKOS025290383', 'Taurochenodeoxycholic Acid-d5 (Major)', 'CCG-269686', 'CS-6329', 'DB08833', 'Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-', 'BS-16963', 'NCI60_028900', 'NS00015189', 'C05465', 'Q7688892', '3a,7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide', '2-([3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan24-yl]amino)ethanesulfonic acid', '2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', '3.ALPHA.,7.ALPHA.-DIHYDROXY-N-(2-SULFOETHYL)-5.BETA.-CHOLAN-24-AMIDE', 'Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine', '2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid', '2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonicacid', '2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid', '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonicacid', '2-{[(3beta,5beta,7alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid', 'Sodium taurochenodeoxycholate', 'Taurochenodeoxycholic acid sodium salt', 'Taurochenodeoxycholic acid (sodium)', 'Taurochenodeoxycholic acid (sodium salt)', 'Sodium taurochenodesoxycholate', 'sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate', 'Ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1)', 'P2SD3PHQ3Y', 'NSC-681055', 'CHENYL TAURINE SODIUM', 'MFCD00036745', 'CHEMBL2028546', 'NSC 681055; Sodium taurochenodeoxycholate; Sodium taurochenodesoxycholate', 'CHEBI:195266', 'HY-N1429', 'AKOS025290391', 'AC-34541', 'AS-74617', 'TAUROCHENODEOXY CHOLATE SODIUM SALT', 'CS-0016858', 'A869050', '3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide sodium salt', 'TAURINE, N-(3.ALPHA.,7.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OYL)-, MONOSODIUM SALT', '2-([3alpha,7alpha-Dihydroxy-24-oxo-5beta-cholan-24-yl]amino)ethanesulfonic acid sodium salt', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.ALPHA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, MONOSODIUM SALT', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.ALPHA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, SODIUM SALT (1:1)', 'sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonate', 'sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonate', 'TAUROCHENODEOXYCHOLIC ACID', 'Taurochenodeoxycholic acid (sodium)', '6009-98-9']	499.296759	3.3973000000000013	both	mcedrug	pluskal_fda_drugs_5005_E5_id
JOXIMZWYDAKGHI-UHFFFAOYSA-N	JOXIMZWYDAKGHI	Cc1ccc(S(=O)(=O)O)cc1	Cc1ccc(S(=O)(=O)O)cc1	P-TOLUENESULFONIC ACID	['P-TOLUENESULFONIC ACID', '4-Methylbenzenesulfonic acid', '104-15-4', '4-Toluenesulfonic acid', 'p-Toluenesulphonic acid', 'Toluene-4-sulfonic acid', 'Tosic acid', 'p-Tolylsulfonic acid', 'Tosylic acid', 'Toluenesulfonic acid', 'p-Methylbenzenesulfonic acid', 'Benzenesulfonic acid, 4-methyl-', 'p-Methylphenylsulfonic acid', 'Eltesol', 'p-Toluenesulfonate', 'Methylbenzenesulfonic acid', 'Cyclophil P T S A', 'ar-Toluenesulfonic acid', 'p-Toluolenesulfonic acid', 'PARA-TOLUENE SULFONATE', 'PTSA', 'Toluene sulfonic acid', 'Toluene-4-sulphonic acid', 'P-Toluene Sulfonic acid', 'Cyzac 4040', 'Kyselina p-toluenesulfonova', 'Nacure 1040', 'Manro PTSA 65 E', 'Manro PTSA 65 H', 'TSA-HP', 'TSA-MH', 'Benzenesulfonic acid, methyl-', 'Manro PTSA 65 LS', 'p-Toluene sulfonate', 'Kyselina p-toluensulfonova', 'K-Cure 1040', 'Toluen-4-sulfonsaeure', 'K-Cure 040', 'HSDB 2026', 'Toluene-p-sulfonate', 'NSC 167068', 'p-toluene sulphonic acid', 'para-toluenesulfonic acid', 'Eltesol TSX', 'EINECS 203-180-0', 'UNII-QGV5ZG5741', 'BRN 0472690', 'p-toluensulfonic acid', 'QGV5ZG5741', 'DTXSID0026701', 'CHEBI:27849', 'AI3-26478', 'p-Toluene-sulfonic acid', 'NSC-2167', 'para-toluenesulphonic acid', 'ACTIVATOR-100T3', 'TAYCATOX-300', 'NSC-167068', 'DRYER-900', 'NACURE-1040', '4-Toluene sulfonic acid', 'CHEMBL541253', 'CYZAC-4040', 'DTXCID406701', 'TSA-95', '4-TOLUENE-SULFONIC ACID', 'EC 203-180-0', '4-11-00-00241 (Beilstein Handbook Reference)', 'AD-3302W', 'KC-1040', 'TsOH', 'C-250', 'WLN: WSQR D1', 'p-TSA', 'Toluenesulfonic acid (VAN)', 'TSU', 'LISINOPRIL IMPURITY B (EP IMPURITY)', 'LISINOPRIL IMPURITY B [EP IMPURITY]', '2(Or 4)-toluenesulphonic acid', 'ANASTROZOLE IMPURITY F (EP IMPURITY)', 'ANASTROZOLE IMPURITY F [EP IMPURITY]', 'P-TOLUENESULFONIC ACID (EP IMPURITY)', 'P-TOLUENESULFONIC ACID [EP IMPURITY]', 'SULTAMICILLIN IMPURITY B (EP IMPURITY)', 'SULTAMICILLIN IMPURITY B [EP IMPURITY]', 'toluene-p-sulfonic acid', 'Kyselina p-toluensulfonova [Czech]', 'Kyselina p-toluenesulfonova [Czech]', 'paratoluene sulphonic acid', 'para toluene sulfonic acid', 'TIZANIDINE HYDROCHLORIDE IMPURITY I (EP IMPURITY)', 'TIZANIDINE HYDROCHLORIDE IMPURITY I [EP IMPURITY]', 'TosicAcid', '4-sulphotoluene', 'pTsOH', 'TosOH', 'p-toluenesulfonicacid', 'P-Toluene Sulfonic acid(monohydrate)', 'p-TsOH', 'Tos-OH', 'p-toluenesufonic acid', '4-Toluenesulfonicacid', 'p-toluene sulfonicacid', 'p-toluene-sulfonicacid', 'p-toluensulphonic acid', 'paratoluensulfonic acid', 'Ts-OH', 'p-toluen sulfonic acid', 'p-toluenesuiphonic acid', 'p-toluenylsulfonic acid', 'paratoluenesulfonic acid', '4-toluenesulphonic acid', 'p -toluenesulfonic acid', 'p- toluenesulfonic acid', 'p-tolu-enesulfonic acid', 'p-toluyl sulphonic acid', 'toluene p-sulfonic acid', 'para-toluensulfonic acid', 'rho-toluenesulfonic acid', 'paratoluenesulphonic acid', 'p-toluene-sulphonic acid', 'toluene 4-sulfonic acid', 'toluene p-sulphonic acid', 'toluene-p-sulphonic acid', 'para toluenesulfonic acid', 'paratoluene sulfonic acid', 'paratoluene-sulfonic acid', 'SCHEMBL34', '4-toluene sulphonic acid', '4-toluene-sulphonic acid', 'rho-toluene sulfonic acid', 'para toluenesulphonic acid', 'para-toluene sulfonic acid', 'para-toluene-sulfonic acid', '4methylbenzenesulfonic acid', '4-methylphenylsulfonic acid', 'para toluene sulphonic acid', 'para-toluene sulphonic acid', '4-methylphenylsulphonic acid', 'NCIOpen2_002932', 'NCIOpen2_003096', '4-methylbenzenesulphonic acid', '4-methyl-benzenesulfonic acid', '4-methylbenzene sulfonic acid', '4-methylbenzene-sulfonic acid', '25231-46-3', 'p-toluenesulfonic acid (ptsa)', '4-methyl benzene sulfonic acid', '4-methyl-benzene sulphonic acid', '4-methyl-benzene-sulphonic acid', '4-methylbenzene-1-sulfonic acid', 'NSC2167', 'PTS-100', '4-Toluenesulfinic acid sodium salt', 'P-TOLUENESULFONIC ACID [MI]', 'Tox21_202364', 'AC-794', 'BDBM50294029', 'MFCD00064387', 'NSC167068', 'TOLUENE SULFONIC ACID [INCI]', 'AKOS008966288', 'AM90497', 'AT27303', 'CS-W019626', 'DB03120', 'NCGC00248146-01', 'NCGC00248146-02', 'NCGC00248146-03', 'NCGC00259913-01', 'AS-82150', 'BP-31081', 'CAS-104-15-4', 'SY011236', 'FT-0648905', 'NS00010519', 'T0267', 'C06677', 'A800907', 'AE-848/00887005', 'Q285878', 'SR-01000944854', 'J-001117', 'Q-200514', 'SR-01000944854-1', 'F1908-0079', 'InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10', 'Bretylium tosylate', '61-75-6', 'Bretylol', 'Bretylium tosilate', 'Bretylate', 'Ornid', 'N-(2-bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate', 'Darenthin', 'Darentin', 'Bretylan', 'Bretylium (tosylate)', 'ASL-603', 'Bretylium p-toluenesulfonate', 'Bretylii tosilas', '(o-Bromobenzyl)ethyldimethylammonium p-toluenesulfonate', 'Tosilato de bretilio', 'Tosilate de bretylium', 'Bretylium Tosylate In Dextrose 5%', 'NSC-62164', '2-Bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate', 'CHEBI:3173', 'DTXSID1022685', '78ZP3YR353', 'Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)', 'Bretylium tosilate [INN]', 'Dimethylethyl-o-bromobenzylammonium-p-toluenesulphonate', 'N-Ethyl-N-o-bromobenzyl-N,N-dimethylammonium tosylate', 'MLS000028635', 'DTXCID802685', 'BRETYLIUM TOSYLATE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'NSC62164', 'CAS-61-75-6', 'NCGC00016119-02', 'ASL 603', 'SMR000058647', '(2-bromobenzyl)ethyldimethylammonium tosylate', 'Bretylium tosilate (INN)', '(2-bromobenzyl)ethyldimethylammonium toluene-4-sulfonate', 'BRETYLIUM TOSILATE (MART.)', 'BRETYLIUM TOSILATE [MART.]', '(O-BROMOBENZYL)ETHYLDIMETHYLAMMONIUM P-TOLUENESULPHONATE', 'BRETYLIUM TOSYLATE (USP-RS)', 'BRETYLIUM TOSYLATE [USP-RS]', 'Bretilio tosilato', '[(2-bromophenyl)methyl](ethyl)dimethylazanium 4-methylbenzene-1-sulfonate', 'Bretilio tosilato [DCIT]', 'NSC 62164', 'BRETYLIUM TOSYLATE (USP MONOGRAPH)', 'BRETYLIUM TOSYLATE [USP MONOGRAPH]', 'Bretylii tosilas [INN-Latin]', 'SR-01000000254', 'Tosilate de bretylium [INN-French]', 'Tosilato de bretilio [INN-Spanish]', 'EINECS 200-516-8', 'Bretylium tosylate (USP)', 'C18H24BrNO3S', 'Bretylium Tosylate In Plastic Container', 'UNII-78ZP3YR353', 'Bretylium tosylate [USAN:USP]', 'bretyliume tosylate', 'Bretylol (TN)', 'brAtylium (cation)', 'Opera_ID_1513', 'Lopac-B-8406', 'Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-, salt with 4-methylbenzenesulfonic acid', 'SCHEMBL40898', 'BRETYLIUM TOSYLATE [MI]', 'CHEMBL1095292', 'BRETYLIUM TOSYLATE [USAN]', 'C01BD02', 'KVWNWTZZBKCOPM-UHFFFAOYSA-M', 'BRETYLIUM TOSYLATE [VANDF]', 'HMS1570N06', 'HMS2097N06', 'HMS2235I21', 'HMS3714N06', 'AMMONIUM, (o-BROMOBENZYL)ETHYLDIMETHYL-, p-TOLUENESULFONATE', 'BRETYLIUM TOSILATE [WHO-DD]', 'Tox21_110308', 'HY-12961A', 'MFCD00038731', 'AKOS015842525', 'CCG-204319', 'CS-5728', 'BRETYLIUM TOSYLATE [ORANGE BOOK]', 'NCGC00016119-01', 'NCGC00016119-03', 'NCGC00016119-04', 'NCGC00024457-02', 'AS-56957', 'WLN: ER B1K2&1&1 &OSWR D1', 'Bretylium tosylate, >99% (TLC), powder', 'EU-0100224', 'NS00078978', 'B 8406', 'D00645', 'EN300-399743', 'SR-01000000254-2', 'SR-01000000254-5', 'Q27105972', 'N-(2-Bromobenzyl)-N,N-dimethylethanaminium4-methylbenzenesulfonate', '2-Bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methyl-benzenesulfontate', 'Bretylium tosylate, United States Pharmacopeia (USP) Reference Standard', 'N-[(2-bromophenyl)methyl]-N,N-dimethylethanaminium 4-methylbenzenesulfonate', 'Benzenemethanaminium,N-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)', 'P-TOLUENESULFONIC ACID', 'Bretylium (tosylate)', '61-75-6']	172.019415	1.0790000000000002	negative	mcedrug	pluskal_fda_drugs_5005_E5_id
FFYNAVGJSYHHFO-UHFFFAOYSA-N	FFYNAVGJSYHHFO	COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1	COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1	Sarpogrelate	['Sarpogrelate', '125926-17-2', 'Sarpogrelate [INN]', 'Sarpogrelate (INN)', '4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid', '19P708E787', 'CHEMBL541829', 'UNII-19P708E787', 'NCGC00167489-01', 'NCGC00167489-03', 'SCHEMBL49197', 'GTPL210', 'CHEMBL52939', 'SARPOGRELATE [WHO-DD]', 'DTXSID7048328', 'CHEBI:135697', 'BCP08179', 'BDBM50093789', 'AKOS005563803', 'DB12163', 'NCGC00167489-02', 'HY-10563', 'CS-0002654', 'LS-187,118', 'D08508', 'Q44931', 'L000858', 'SR-01000883998', 'J-513134', 'SR-01000883998-1', '(+-)-2-(Dimethylamino)-1-((o-(m-methoxyphenethyl)phenoxy)methyl)ethyl hydrogen succinate', '(- )-2-(Dimethylamino)-1-((o-(m-methoxyphenethyl)phenoxy)methyl)ethyl hydrogen succinate.', '4-(1-(dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yloxy)-4-oxobutanoic acid', '4-((1-(Dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yl)oxy)-4-oxobutanoic acid', '4-(1-(2-(3-METHOXYPHENETHYL)PHENOXY)-3-(DIMETHYLAMINO)PROPAN-2-YLOXY)-4-OXOBUTANOIC ACID SARPOGRELATE', '4-[1-dimethylamino-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid', 'BUTANEDIOIC ACID, MONO(2-(DIMETHYLAMINO)-1-((2-(2-(3-METHOXYPHENYL)ETHYL)PHENOXY)METHYL)ETHYL) ESTER', 'Succinic acid mono-(2-dimethylamino-1-{2-[2-(3-methoxy-phenyl)-ethyl]-phenoxymethyl}-ethyl) ester; hydrochloride', 'Sarpogrelate (hydrochloride)', '135159-51-2', 'Sarpogrelate', 'Sarpogrelate (hydrochloride)', '135159-51-2']	429.215138	2.1631599999999995	both	mcedrug	pluskal_fda_drugs_5005_E6_id
GWWLWDURRGNSRS-UHFFFAOYSA-N	GWWLWDURRGNSRS	CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12	CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12	Melitracen	['Melitracen', '5118-29-6', 'Melitracen [INN]', 'Adelax', 'Melitracene', 'Dixeran', '1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-', 'Q7T0Y1109Z', 'Melitracen (INN)', 'Thymeol', 'Trausabun', '3-(10,10-dimethylanthracen-9(10H)-ylidene)-N,N-dimethylpropan-1-amine', 'Melitraceno', 'Melitracenum', 'Melitracene [INN-French]', 'Melitracenum [INN-Latin]', 'Melitraceno [INN-Spanish]', '1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl- (9CI)', 'NSC78229', 'NCGC00181088-01', 'EINECS 225-858-5', 'BRN 1980107', 'UNII-Q7T0Y1109Z', 'U-24973', 'Adelax (TN)', 'MELITRACEN [MI]', '3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine', 'Thymeo (*hydrochloride*)', 'N,N,10,10-Tetramethyl-delta(sup 9(10),gamma)-anthracenepropylamine', '9-(3-Dimetilaminopropyliden)-10,10-dimetil-9,10-diidroanthracene [Italian]', 'MELITRACEN [WHO-DD]', 'NCIOpen2_008949', 'SCHEMBL48975', 'Melitracene (*hydrochloride*)', 'N 7001 (*Hydrochloride*)', 'CHEMBL110094', 'DTXSID4048274', 'U 24973 (*Hydrochloride*)', 'CHEBI:135214', 'GWWLWDURRGNSRS-UHFFFAOYSA-N', 'BDBM112783', 'U-24,973A (*Hydrochloride*)', 'AMY32528', '9-(3-Dimetilaminopropyliden)-10,10-dimetil-9,10-diidroanthracene', 'Melitracen (USAN)(*hydrochloride*)', '3-(10,10-Dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-1-propanamine', 'AKOS025311490', 'delta-(sup 9(10),gamma)-Anthracenepropylamine, N,N,10,10-tetramethyl-', 'DB13384', 'US8629135, SW-14', 'HY-121778', 'CS-0083286', 'NS00007601', 'D08171', 'A855294', 'Q411251', '3-(10,10-dimethyl-9-anthrylidene)-N,N-dimethyl-propan-1-amine', '[3-(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)propyl]dimethylamine', 'N-(3-(10,10-Dimethyl-9(10H)-anthracenylidene)propyl)-N,N-dimethylamine', '.delta.(sup9(10H)),.gamma.-anthracenepropylamine, N,N,10, 10-tetramethyl-, hydrochloride', '.DELTA.9(10H), .gamma.-Anthracenepropylamine, N,N,10,10-tetramethyl-, hydrochloride', '{9-[(3-Dimethylamino)propylidene]-10,10-dimethyl-9,} 10-dihydroanthracene hydrochloride', '1-Propanamine, 3-(10, 10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-', '1-Propanamine, 3-(10, 10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride', 'N,N,10, 10-Tetramethyl-.delta.(sup9(10H)),.gamma.-anthracenepropylamine hydrochloride', 'N,N,10, 10-Tetramethyl-.DELTA.9(10H), .gamma.-anthracenepropylamine hydrochloride', 'N,N,10,10-Tetramethyl-.delta.9(10H), .gamma.-anthracenepropylamine, hydrochloride', 'MELITRACEN HYDROCHLORIDE', '10563-70-9', 'Melitracen HCl', 'Thymeol hydrochloride', 'Melitracene hydrochloride', 'N 7001', 'U-24973A', 'U-24,973A', 'Melitracen (hydrochloride)', 'NSC-78229', '3-(10,10-dimethylanthracen-9(10H)-ylidene)-N,N-dimethylpropan-1-amine hydrochloride', 'J3448GKP5W', 'DTXSID7046835', 'Dixeran; Melixeran; U 24973A', '1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride', 'U 24973A', 'U 24,973A', '3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride', 'Melixeran', 'EINECS 234-150-5', 'Melitracen hydrochloride [USAN:JAN]', 'NSC 78229', 'UNII-J3448GKP5W', 'Melitracenhydrochlorid', '9-(3-Dimethylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracene hydrochloride', 'N,N,10,10-Tetramethyl-delta(sup 9(10H),gamma)-anthracenepropylamine hydrochloride', 'MLS006010112', 'SCHEMBL121493', 'CHEMBL2107109', 'DTXCID5026835', 'CHEBI:31815', 'RADLXCPDUXFGFF-UHFFFAOYSA-N', 'GLXC-25563', 'AMY39048', 'BCP08051', 'Tox21_112705', 'Melitracen hydrochloride (JAN/USAN)', 'MELITRACEN HYDROCHLORIDE [MI]', 'MFCD00242905', 's5034', 'MELITRACEN HYDROCHLORIDE [JAN]', '3-(10,10-Dimethyl-9(10H)-anthrylidene)-N,N-dimethylpropylamine hydrochloride', 'AKOS025401530', 'AC-2137', 'CCG-267785', 'DS-3284', 'MELITRACEN HYDROCHLORIDE [USAN]', '3-(10,10-Dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-1-propanamine Hydrochloride', 'delta(sup 9(10H)),gamma-Anthracenepropylamine, N,N,10,10-tetramethyl-, hydrochloride', 'delta9(10H),gamma-Anthracenepropylamine, N,N,10,10-tetramethyl-, hydrochloride', 'MELITRACEN HYDROCHLORIDE [MART.]', 'MELITRACEN HYDROCHLORIDE [WHO-DD]', '111GE007', 'SMR002529583', 'CAS-10563-70-9', 'HY-108256', 'CS-0027821', 'C71226', 'D01110', 'A801287', 'U 24973', 'J-001464', 'J-521684', 'WLN: L C666 BY IHJ BU3N1&1 I1 I1 &GH', 'Q27281114', '.DELTA.9(10H), N,N,10,10-tetramethyl-, hydrochloride', '.delta.(sup9(10H)), N,N,10,10-tetramethyl-, hydrochloride', '9-[(3-Dimethylamino)propylidene]-10,10-dihydroanthracene hydrochloride', '1-Propanamine,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride', '9-(3-Dimethylaminopropylidene)-10,10-dimethyl -9,10-dihydroanthracene Hydrochloride', 'N,10,10-Tetramethyl-.delta.(sup9(10H)),.gamma.-anthracenepropylamine hydrochloride', 'N,10,10-Tetramethyl-.DELTA.9(10H), .gamma.-anthracenepropylamine hydrochloride', 'N,10,10-Tetramethyl-.delta.9(10H),.gamma.-anthracenepropylamine, hydrochloride', '3-(10,10-dimethyl-9-anthrylidene)-N,N-dimethyl-propan-1-amine; hydron; chloride;Melitracen hydrochloride', 'N,N,10,10-TETRAMETHYL-.DELTA.(SUP 9(10H))(SUP ,.GAMMA.)-ANTHRACENEPROPYLAMINE HYDROCHLORIDE', 'N,N,10,10-TETRAMETHYL-.DELTA.(SUP 9(10H),.GAMMA.)-ANTHRACENEPROPYLAMINE HYDROCHLORIDE', 'Melitracen', 'Melitracen (hydrochloride)', '10563-70-9']	291.1987	4.490460000000004	positive	mcedrug	pluskal_fda_drugs_5005_E6_id
SSQPWTVBQMWLSZ-AAQCHOMXSA-N	SSQPWTVBQMWLSZ	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC	Eicosapentaenoic acid ethyl ester	"['Eicosapentaenoic acid ethyl ester', 'ICOSAPENT ETHYL', 'ethyl icosapentate', '86227-47-6', 'ethyl eicosapentaenoate', 'Epadel', 'Vascepa', 'Timnodonic acid ethyl ester', 'EPA ethyl ester', 'ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate', 'AMR101', 'Ethyl icosapentate [JAN]', 'cis-Eicosapentaenoic acid ethyl ester', 'Ethyl eicosapentaenoic acid', 'Ethyl icosapent', 'AMR 101', 'Eicosapentaenoic acid, ethyl ester', 'Icosapent ethyl ester', 'E-EPA', 'Icosapent ethyl [USAN]', 'AMR-101', '(all-Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester', 'all cis-5,8,11,14,17-Eicosapentaenoic Acid Ethyl Ester', 'UNII-6GC8A4PAYH', '6GC8A4PAYH', 'Ethyl (all cis)-5,8,11,14,17-icosapentaenoate', '73310-10-8', 'NSC-759597', 'ethyl all-cis-5,8,11,14,17-icosapentaenoate', 'Ethyl all cis-5,8,11,14,17-Eicosapentaenoate', 'Ethyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoate', 'Ethyl all-cis-5,8,11,14,17-icosapentaenoic acid', 'CHEBI:80366', 'CHEBI:84883', 'all-cis-ethyl 5,8,11,14,17-icosapentaenoate', 'ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate', 'ethyl (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate', 'cis-5,8,11,14,17-Eicosapentaenoic acid ethyl ester', 'NSC 759597', 'Icosapent ethyl (USAN)', 'Ethyl all cis-5,8,11,14,17-Icosapentaenoate', 'ethyl icosapentaenoate', '(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid ethyl ester', 'ethyl-eicosapentaenoic acid', 'ethyl-EPA', 'EICOSAPENTAENOIC ACID ETHYL ESTER (MART.)', 'EICOSAPENTAENOIC ACID ETHYL ESTER (USP-RS)', 'EICOSAPENTAENOIC ACID ETHYL ESTER [MART.]', 'EICOSAPENTAENOIC ACID ETHYL ESTER [USP-RS]', 'EPA-E', 'Vazkepa', '5,8,11,14,17-eicosapentaenoic acid, ethyl ester, (5Z,8Z,11Z,14Z,17Z)-', 'Epadel S', 'Ethyl EPA', 'Vascepa (TN)', 'Epadel S (TN)', 'Ethyl icosapentate, JAN', 'EICOSAPENTAENOICACIDETHYLESTER(EPAEE)(SG)', 'Eicosapentaenoicacidethylester', 'Ethyl icosapentate (JP17)', 'SCHEMBL123305', 'GTPL7441', 'MND 21', 'ICOSAPENT ETHYL [VANDF]', 'CHEMBL2095209', 'DTXSID601018686', 'HMS2094K19', 'Pharmakon1600-01300030', 'Eicosapentaenoic acid (ethyl ester)', 'HY-B0747', 'LMFA07010877', 'MFCD00673476', 'NSC759597', 's6466', 'ICOSAPENT ETHYL [ORANGE BOOK]', 'AKOS025295847', 'CCG-213714', 'CS-5304', 'DB08887', 'AC-33765', 'BS-48985', 'SBI-0206684.P002', 'E0442', 'E0853', 'NS00018703', 'EICOSAPENTAENOIC ACID ETHYL ESTER [MI]', 'D01892', 'AB01563352_01', 'EICOSAPENTAENOIC ACID ETHYL ESTER [WHO-DD]', 'EN300-25951782', 'SR-05000002595', 'Q5404453', 'SR-05000002595-1', 'cis-5,8,11,14,17-Eicosapentaenoic acidethyl ester', '(5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoic acid ethyl ester', '5Z,8Z,11Z,14Z,17Z-Eicosapentaenoic acid, ethyl ester', '5-8-11-14-17-all cis-eicosapentaenoic acid ethyl ester', 'Ethyl ester(all-Z)-5,8,11,14,17-Eicosapentaenoic acid', '5,8,11,14,17-Eicosapentaenoic acid, ethyl ester, (all-Z)-', ""86227-47-6 for all ''Z'' compound, 73310-10-8 for ''undefined'' compound"", 'Eicosapentaenoic acid ethyl ester', 'Eicosapentaenoic acid ethyl ester', '86227-47-6']"	330.25588	6.471200000000007	missing	mcedrug	pluskal_fda_drugs_5005_E6_id
FDDDEECHVMSUSB-UHFFFAOYSA-N	FDDDEECHVMSUSB	Nc1ccc(S(N)(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	sulfanilamide	['sulfanilamide', '4-Aminobenzenesulfonamide', '63-74-1', 'Sulphanilamide', 'Sulfamine', 'p-Aminobenzenesulfonamide', 'Sulphonamide', 'Sulfonylamide', 'Prontylin', 'p-Aminobenzenesulfamide', 'Prontosil Album', '4-Aminobenzene-1-Sulfonamide', 'Bacteramid', 'Streptasol', 'Streptocid', 'p-Sulfamoylaniline', 'Sulfonamide P', 'Prontosil I', 'Estreptocida', 'Exoseptoplix', 'Streptoclase', 'Sulfamidyl', 'Sulfanalone', 'Sulfanidyl', 'Sulfocidine', 'p-Sulfamidoaniline', 'Sulfana', 'Sulfanil', '4-Sulfamoylaniline', 'Sulfanilimidic acid', 'p-Anilinesulfonamide', 'p-Aminophenylsulfonamide', 'Benzenesulfonamide, 4-amino-', 'Streptrocide', 'Ambeside', 'Antistrept', 'Astreptine', 'Astrocid', 'Bactesid', 'Collomide', 'Colsulanyde', 'Copticide', 'Deseptyl', 'Ergaseptine', 'Erysipan', 'Gombardol', 'Lysococcine', 'Neococcyl', 'Orgaseptine', 'Prontalbin', 'Proseptal', 'Proseptine', 'Proseptol', 'Pysococcine', 'Septanilam', 'Septinal', 'Septolix', 'Septoplex', 'Septoplix', 'Strepamide', 'Strepsan', 'Streptagol', 'Streptamid', 'Streptamin', 'Streptocide', 'Streptocom', 'Strepton', 'Streptopan', 'Streptosil', 'Streptozol', 'Streptozone', 'Sulfocidin', 'Therapol', 'Albexan', 'Albosal', 'Dipron', 'Gerison', 'Infepan', 'Sanamid', 'Stramid', 'Tolder', 'Lusil', 'Prontosil White', 'Septamide Album', 'Pronzin Album', 'Stopton Album', 'Streptocid album', 'Rubiazol A', 'White streptocide', '4-Aminophenylsulfonamide', 'Streptocide White', 'PABS', 'p-Aminobenzenesulfonylamide', 'Aniline-p-sulfonic amide', 'Fourneau 1162', 'Streptocidum', 'Sulfanilamida', 'Sulfanilamidum', 'Sulfanilamide Vaginal Cream', 'Benzenesulfonamide, p-amino-', '4-azanylbenzenesulfonamide', 'Solfanilamide', 'Sulphanilamidum', 'Caswell No. 809A', 'HSDB 223', '4-(Aminosulfonyl)aniline', 'para-aminobenzenesulfonamide', '1162 F', 'CCRIS 764', 'MFCD00007939', 'A-349', 'p-Aminobenzensulfonamide', 'F 1162', 'CHEBI:45373', '4-Amino-benzenesulfonamide', '4-aminobenzene sulfonic acid amide', 'NSC 7618', 'NSC-7618', 'EINECS 200-563-4', 'Sulfanilamidum [INN-Latin]', 'Sulfanilamida [INN-Spanish]', 'EPA Pesticide Chemical Code 077902', 'BRN 0511852', '(4-(Aminosulfonyl)phenyl)amine', 'AVC', 'DTXSID4023622', 'UNII-21240MF57M', 'AI3-00952', 'NSC7618', 'Sulfanilamide-13C6', 'CHEMBL21', 'Sulfanilamide Melting Point Standard', 'F-1162', '21240MF57M', 'DTXCID903622', 'F1162', '4-14-00-02658 (Beilstein Handbook Reference)', 'Sulfanilamide (INN)', 'CAS-63-74-1', 'NCGC00016285-02', 'NCGC00016285-05', '4-Aminobenzenesulphonamide (Sulphanilamide)', 'Sulfanilamide, >=99%', 'SULFANILAMIDE [INN]', 'Sulfanilamidum (INN-Latin)', 'Sulfanilamida (INN-Spanish)', 'Streptocide (VAN)', 'SULFANILAMIDE (MART.)', 'SULFANILAMIDE [MART.]', '4 aminobenzenesulfonamide', 'SULFANILAMIDE (USP-RS)', 'SULFANILAMIDE [USP-RS]', 'Solfanilamide [DCIT]', 'SULFANILAMIDE (EP MONOGRAPH)', 'SULFANILAMIDE [EP MONOGRAPH]', 'SMR000059035', 'SULFADIAZINE IMPURITY D (EP IMPURITY)', 'SULFADIAZINE IMPURITY D [EP IMPURITY]', 'SULFADIMIDINE IMPURITY D (EP IMPURITY)', 'SULFADIMIDINE IMPURITY D [EP IMPURITY]', 'SULFADIMETHOXINE IMPURITY E (EP IMPURITY)', 'SULFADIMETHOXINE IMPURITY E [EP IMPURITY]', 'SULFAMETHOXAZOLE IMPURITY E (EP IMPURITY)', 'SULFAMETHOXAZOLE IMPURITY E [EP IMPURITY]', 'SR-01000763435', 'Sulfanimide', 'Sulfanilamide [INN:DCF:NF]', 'sulphanilic amide', '4-sulphanilamide', 'Sulfanimide,(S)', 'Streptocid (TN)', 'delta-Sulfanilamide', 'Prestwick_36', '4-sulfamoyl-aniline', '4-sulphamoyl aniline', 'STREPAMID', 'PRONTOSIL ALBOM', 'Spectrum_000489', '4-aminobenzensulfonamide', 'WLN: ZSWR DZ', '4-aminobenzenesulphonamide', 'p-aminobenzene sulfonamide', 'Prestwick0_000729', 'Prestwick1_000729', 'Prestwick2_000729', 'Prestwick3_000729', 'Spectrum2_000846', 'Spectrum3_001406', 'Spectrum4_000398', 'Spectrum5_001081', '4-aminobenzene sulfonamide', '4-aminobenzene-sulfonamide', 'p-aminosulfonyl phenylamine', 'SCHEMBL740', 'SULFANILAMIDE [MI]', '4-amino-benzenesulphonamide', 'Epitope ID:122232', 'p-amino benzene sulfonamide', 'STREPTOCIDE (WHITE)', 'AVC (TN)', 'SULFANILAMIDE [HSDB]', 'Oprea1_273157', 'BSPBio_000658', 'BSPBio_003052', 'KBioGR_000955', 'KBioSS_000969', 'SULFANILAMIDE [VANDF]', 'MLS001074682', 'MLS002152940', 'BIDD:GT0170', 'DivK1c_000528', 'SPECTRUM1500646', 'SULPHANILAMIDUM [HPUS]', 'SPBio_000831', 'SPBio_002597', 'SULFANILAMIDE [WHO-DD]', 'aromatic sulfonamide compound 5', 'BPBio1_000724', 'halogenosulfanilamide deriv. 5a', 'SCHEMBL11880061', 'BDBM10857', 'GTPL12631', 'HMS501K10', 'KBio1_000528', 'KBio2_000969', 'KBio2_003537', 'KBio2_006105', 'KBio3_002272', 'Sulfanilamide, p.a., 99.0%', 'D06BA05', 'J01EB06', 'NINDS_000528', 'HMS1570A20', 'HMS1921O07', 'HMS2092E20', 'HMS2097A20', 'HMS2233B19', 'HMS3370J16', 'HMS3655K19', 'HMS3714A20', 'HMS3744M13', 'Pharmakon1600-01500646', 'Ro13354', 'SULFANILAMIDE [ORANGE BOOK]', 'HY-B0242', 'Tox21_110351', 'Tox21_201331', 'Tox21_303336', '4-AMINO-1-BENZENESULFONAMIDE', 'AC9456', 'aromatic/heteroaromatic sulfonamide 2', 'c1264', 'CCG-40302', 'NSC757404', 's1685', 'UK-124', 'AKOS000119305', 'Tox21_110351_1', 'DB00259', 'NSC-757404', 'IDI1_000528', 'NCGC00016285-01', 'NCGC00016285-03', 'NCGC00016285-04', 'NCGC00016285-06', 'NCGC00016285-08', 'NCGC00091144-01', 'NCGC00091144-02', 'NCGC00091144-03', 'NCGC00257174-01', 'NCGC00258883-01', 'AS-13239', 'BP-12552', 'Sulfanilamide (4-Aminobenzenesulfonamide)', 'SY009959', 'SBI-0051575.P002', 'RO 1-3354', 'AB00052138', 'NS00000007', 'S0381', 'SW196353-3', 'EN300-16979', 'Sulfanilamide 1000 microg/mL in Acetonitrile', 'Sulfanilamide, JIS special grade, >=99.7%', 'Sulfanilamide, Vetec(TM) reagent grade, 97%', 'C07458', 'D08543', 'AB00052138-10', 'AB00052138_11', 'AB00052138_12', 'A834498', 'AC-907/25014139', 'Q423423', 'Sulfanilamide, VETRANAL(TM), analytical standard', 'SR-01000763435-2', 'SR-01000763435-3', 'SR-01000763435-4', 'SULFACETAMIDE SODIUM IMPURITY A [EP IMPURITY]', 'Sulfanilamide (166 degrees C) Melting Point Standard', 'Z56851240', 'F2190-0451', 'BENZENESULFONIC ACID,4-AMINO,AMIDE   SULFANILAMIDE', 'Ethyl1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate', 'Sulfanilamide, European Pharmacopoeia (EP) Reference Standard', 'Sulfanilamide, United States Pharmacopeia (USP) Reference Standard', 'Reagecon Melting Point Sulphanilamide +164 to +166 degrees C Standard', 'SULFADIMETHOXINE SODIUM FOR VETERINARY USE IMPURITY E [EP IMPURITY]', 'InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10', 'Sulfanilamide Melting Point Standard, United States Pharmacopeia (USP) Reference Standard', '1337-39-9', 'Sulfanilamide melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'sulfanilamide', 'Sulfanilamide', '63-74-1']	172.030648	-0.5724199999999999	missing	mcedrug	pluskal_fda_drugs_5005_E6_id
LYPFDBRUNKHDGX-UHFFFAOYSA-N	LYPFDBRUNKHDGX	Oc1cccc(-c2c3ccc(c(-c4cc(O)ccc4)c4nc(c(-c5cc(O)ccc5)c5ccc([nH]5)c(-c5cc(O)ccc5)c5C=Cc2n5)CC4)[nH]3)c1	Oc1cccc(-c2c3ccc(c(-c4cc(O)ccc4)c4nc(c(-c5cc(O)ccc5)c5ccc([nH]5)c(-c5cc(O)ccc5)c5C=Cc2n5)CC4)[nH]3)c1	TEMOPORFIN	"['TEMOPORFIN', '122341-38-2', 'Foscan', 'meso-Tetrahydroxyphenylchlorin', 'm-THPC', ""3,3',3'',3'''-(7,8-Dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol"", ""Phenol, 3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-"", '2,3-dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin', 'CHEBI:9437', 'FU21S769PF', 'DTXSID7048619', ""3,3',3'',3'''-(2,3-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol"", 'NCGC00183015-01', 'NCGC00183280-01', 'DTXCID4028545', ""3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol"", 'CAS-122341-38-2', 'UNII-FU21S769PF', 'Foslip', 'Temoporfin [USAN:INN:BAN]', 'TEMOPORFIN [MI]', 'TEMOPORFIN [INN]', 'Temoporfin (USAN/INN)', 'TEMOPORFIN [USAN]', '3-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenol', 'SCHEMBL6422', 'TEMOPORFIN [MART.]', 'TEMOPORFIN [WHO-DD]', 'TEMOPORFIN [EMA EPAR]', 'Meso-tetrahydroxyphenyl chlorin', 'CHEMBL500576', 'CHEMBL2067974', 'CHEMBL2067976', 'Meso-tetra-(hydroxyphenyl)chlorin', 'BCP09122', 'XEA34138', 'Tox21_112959', 'Tox21_113297', ""3,3',3',3'''-(7,8-Dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol"", 'AKOS030238976', 'DB11630', ""Phenol, 3,3',3',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-"", 'AS-73700', 'HY-16488', 'A50001', 'D06066', 'EN300-24141489', '3-[7,12,17-TRIS(3-HYDROXYPHENYL)-21,22,23,24-TETRAAZAPENTACYCLO[16.2.1.1(3),?.1?,(1)(1).1(1)(3),(1)?]TETRACOSA-1,3,5,7,9,11(23),12,14,16,18(21)-DECAEN-2-YL]PHENOL', '3-[7,12,17-tris(3-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-2-yl]phenol', 'TEMOPORFIN', 'Temoporfin', '122341-38-2']"	680.242356	5.315400000000005	both	mcedrug	pluskal_fda_drugs_5005_E6_id
BHTRKEVKTKCXOH-BJLOMENOSA-N	BHTRKEVKTKCXOH	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	TAUROCHENODEOXYCHOLIC ACID	['TAUROCHENODEOXYCHOLIC ACID', '516-35-8', 'Taurochenodeoxycholate', 'Taurochenodesoxycholic acid', 'Chenyltaurine', 'Chenodeoxycholyltaurine', '12-Deoxycholyltaurine', 'Taurine chenodeoxycholate', 'TCDCA', 'Chenodeoxycholoyltaurine', '12-Desoxycholyltaurine', 'CHEMBL185878', 'CHEBI:16525', '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid', '651KU15938', 'N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine', '2-[(3a,7a-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate', 'C26H45NO6S', 'Ursodeoxycholic acid;UDCA', 'ST 24:1;O3;T', 'TUD', 'Taurochenodesoxycholate', 'Taurochenodesoxycholicacid', '6009-98-9', 'n-(3a,7a-dihydroxy-5b-cholan-24-oyl)-taurine', 'SCHEMBL56780', 'GTPL4747', 'SCHEMBL20261728', 'DTXSID101020121', 'HMS3885A10', 'UNII-651KU15938', 'HY-N2027', 'BDBM50375595', 'LMST05040005', 'MFCD00232922', 's3865', 'AKOS025290383', 'Taurochenodeoxycholic Acid-d5 (Major)', 'CCG-269686', 'CS-6329', 'DB08833', 'Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-', 'BS-16963', 'NCI60_028900', 'NS00015189', 'C05465', 'Q7688892', '3a,7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide', '2-([3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan24-yl]amino)ethanesulfonic acid', '2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', '3.ALPHA.,7.ALPHA.-DIHYDROXY-N-(2-SULFOETHYL)-5.BETA.-CHOLAN-24-AMIDE', 'Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine', '2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid', '2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonicacid', '2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid', '2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonicacid', '2-{[(3beta,5beta,7alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid', 'TAUROCHENODEOXYCHOLIC ACID', 'Taurochenodeoxycholic acid', '516-35-8']	499.296759	3.3973000000000013	both	mcedrug	pluskal_fda_drugs_5005_E6_id
RZEKVGVHFLEQIL-UHFFFAOYSA-N	RZEKVGVHFLEQIL	Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	celecoxib	['celecoxib', '169590-42-5', 'Celebrex', 'Celebra', 'Onsenal', 'Celecox', 'Celocoxib', 'Xilebao', '184007-95-2', 'SC 58635', 'SC-58635', 'YM177', '4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide', 'YM 177', 'HSDB 7038', 'Celecoxibum', 'p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide', 'UNII-JCX84Q7J1L', '194044-54-7', 'DFN15', 'JCX84Q7J1L', 'MFCD00941298', '4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide', 'NSC-719627', 'NSC-758624', 'SC58635', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide', 'ELYXYB', 'CCRIS 9330', 'DFN-15', 'DTXSID0022777', 'CHEBI:41423', 'Celecoxib (GMP Like)', 'YM-177', 'CHEMBL118', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonami de', 'DTXCID502777', 'CONSENSI COMPONENT CELECOXIB', '4-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide', 'benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-', 'NSC719627', 'CELECOXIB COMPONENT OF CONSENSI', 'NSC 719627', 'NSC 758624', 'Celecoxib [USAN]', 'NCGC00091455-01', 'CELECOXIB (MART.)', 'CELECOXIB [MART.]', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide', 'CELECOXIB (USP-RS)', 'CELECOXIB [USP-RS]', 'CELECOXIB (EP MONOGRAPH)', 'CELECOXIB [EP MONOGRAPH]', 'CELECOXIB (USP MONOGRAPH)', 'CELECOXIB [USP MONOGRAPH]', 'Solexa', 'Benzenesulfonamide, 4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-', 'Celebrex (TN)', 'SMR000550473', 'CAS-169590-42-5', 'SR-01000837528', 'Celecixib', 'Celecoxib [USAN:INN:BAN]', 'Generic Drug', 'ELYXYB-celecoxib', 'TPI-336', 'Celecoxib 50 mg', 'Celecoxib- Bio-X', 'Onsenal (TN)', 'AI-525', 'Celecoxib 100 mg', 'Celecoxib 200 mg', 'Celecoxib 400 mg', 'CEP-33222', 'CELEBCOXIB', 'Spectrum_000432', '1oq5', 'CELECOXIB [INN]', 'CELECOXIB [JAN]', 'CELECOXIB [MI]', 'CELECOXIB [HSDB]', 'Spectrum2_001576', 'Spectrum3_001996', 'Spectrum4_000182', 'Spectrum5_001324', 'CELECOXIB [VANDF]', 'CELECOXIB [WHO-DD]', 'cid_2662', 'SCHEMBL3708', 'Celecoxib (JAN/USP/INN)', 'BSPBio_003596', 'CELECOXIB [EMA EPAR]', 'KBioGR_000723', 'KBioGR_002351', 'KBioSS_000912', 'KBioSS_002354', 'MLS001165684', 'MLS001195656', 'MLS001304708', 'MLS006011862', 'BIDD:GT0408', 'DivK1c_000893', 'SPECTRUM1503678', 'SPBio_001512', 'GTPL2892', 'CELECOXIB [ORANGE BOOK]', 'Celecoxib, >=98% (HPLC)', 'BDBM11639', 'HMS502M15', 'KBio1_000893', 'KBio2_000912', 'KBio2_002351', 'KBio2_003480', 'KBio2_004919', 'KBio2_006048', 'KBio2_007487', 'KBio3_002830', 'KBio3_003037', 'EX-A175', 'L01XX33', 'M01AH01', 'cMAP_000027', 'NINDS_000893', 'BCPP000290', 'HMS1922G14', 'HMS2089L18', 'HMS2093I07', 'HMS2234N18', 'HMS3259L08', 'HMS3261A14', 'HMS3373A09', 'HMS3654H09', 'HMS3715F11', 'HMS3867I03', 'HMS3884M07', 'HY-14398GL', 'Pharmakon1600-01503678', 'BCP02156', 'Tox21_111135', 'Tox21_201964', 'Tox21_300599', 'Tox21_500406', 'US8741944, Comparative Compound', '4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide', 'CCG-39354', 'NSC758624', 's1261', 'Celecoxib 1.0 mg/ml in Acetonitrile', 'AKOS015842517', 'Tox21_111135_1', 'AC-4228', 'AM84588', 'BCP9000507', 'CS-0570', 'DB00482', 'KS-1041', 'NC00708', 'SB19318', 'IDI1_000893', 'NCGC00091455-02', 'NCGC00091455-03', 'NCGC00091455-04', 'NCGC00091455-05', 'NCGC00091455-06', 'NCGC00091455-07', 'NCGC00091455-08', 'NCGC00091455-09', 'NCGC00091455-13', 'NCGC00254540-01', 'NCGC00259513-01', 'NCGC00261091-01', 'BC164295', 'BP-30217', 'HY-14398', 'NCI60_041049', 'PHA-00846533', 'SY064976', 'SBI-0051875.P002', 'CJ-016377', 'CP-598107', 'UNM-0000305813', 'C2816', 'CS-0901612', 'FT-0601628', 'FT-0623536', 'FT-0700357', 'NS00002556', 'SW199611-3', 'PF-00345549', 'A25046', 'C07589', 'D00567', 'EN300-119504', 'AB00052396-07', 'AB00052396-08', 'AB00052396-09', 'AB00052396_10', 'AB00052396_11', 'Q408801', 'J-010566', 'J-520011', 'Q-200816', 'SR-01000837528-2', 'SR-01000837528-3', 'BRD-K02637541-001-02-4', 'BRD-K02637541-001-06-5', 'Z1258938406', 'Celecoxib, European Pharmacopoeia (EP) Reference Standard', 'Celecoxib, United States Pharmacopeia (USP) Reference Standard', '4-[5-(p-Tolyl)-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide', '4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide', '4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-pyrazol-1-yl]benzenesulfonamide', '5-(4-Methylphenyl)-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazole', 'Celecoxib, Pharmaceutical Secondary Standard; Certified Reference Material', '4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyazol-1-yl]benezenesulfonamide', 'Benzenesulfonamide,4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-', '4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-pyrazol-1-yl]benzenesulfonamide;4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide', 'celecoxib', 'Celecoxib', '169590-42-5']	381.075882	2.7264600000000003	both	mcedrug	pluskal_fda_drugs_5005_E6_id
ZWAOHEXOSAUJHY-ZIYNGMLESA-N	ZWAOHEXOSAUJHY	CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O	C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	doxifluridine	"['doxifluridine', ""5'-Deoxy-5-fluorouridine"", ""5-fluoro-5'-deoxyuridine"", 'Furtulon', '3094-09-5', ""5'-Dfur"", 'Flutron', ""Uridine, 5'-deoxy-5-fluoro-"", 'Doxifluridina', 'Doxifluridinum', 'Fulturon', 'Ro 219738', 'Ro 21-9738', ""5'dFUrd"", '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione', '1-(beta-D-5-Desoxyribofuranoxyl)-5-fluoruracil', 'CHEMBL1130', 'V1JK16Y2JP', 'DTXSID2022967', 'CHEBI:31521', 'NSC-758890', 'NCGC00093926-03', 'RO-219738', ""5'FDUR"", 'DTXCID602967', 'AMC 0101', ""5'-Doxifluridine"", ""5'-dFUrd"", 'Furtulon (TN)', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-fluoro-pyrimidine-2,4-dione', 'SMR000326811', 'CAS-3094-09-5', ""Uridine-5'-deoxy-5-fluoro-"", 'SR-01000075886', 'Doxifluridine [INN:JAN]', '5-DFUR', 'Doxifluridinum [INN-Latin]', 'Doxifluridina [INN-Spanish]', 'MFCD00866530', 'EINECS 221-440-1', ""Doxifluridine (5-Fluoro-5'-deoxyuridine)"", 'DOXIFLURIDINE [MI]', ""5-Deoxy-5'-fluorouridine"", '5-Fluoro-5`-deoxyuridine', 'UNII-V1JK16Y2JP', 'DOXIFLURIDINE [INN]', 'DOXIFLURIDINE [JAN]', 'SCHEMBL8094', 'Doxifluridine (JP17/INN)', 'Lopac0_000537', 'MLS001332579', 'MLS001332580', 'MLS002172440', 'MLS002207077', 'DOXIFLURIDINE [MART.]', 'DOXIFLURIDINE [WHO-DD]', 'ZWAOHEXOSAUJHY-ZIYNGMLESA-N', 'HMS2090C22', 'HMS2231I05', 'HMS3261L15', 'AMY13408', 'HY-B0021', 'Tox21_111231', 'Tox21_500537', 'BDBM50132295', 's2045', 'CAPECITABINE IMPURITY B (USP)', 'AKOS015852921', 'AKOS015896821', 'Tox21_111231_1', 'CCG-204627', 'CS-1270', 'DB12947', 'KS-5065', 'LP00537', 'NSC 758890', 'SDCCGSBI-0050520.P002', 'NCGC00093926-01', 'NCGC00093926-02', 'NCGC00093926-05', 'NCGC00093926-11', 'NCGC00261222-01', 'Ro-21-9738', 'BP-58654', 'SRI-11552-08', 'SRI-11552_09', ""5''-Deoxy-5-Fluorouridine (5''-Dfur)"", 'EU-0100537', 'NS00046999', 'D01309', 'F 8791', 'Q1253473', 'SR-01000075886-1', 'SR-01000075886-5', 'BRD-K58262659-001-09-7', '1-(.BETA.-D-5-DESOXYRIBOFURANOXYL)-5-FLUORURACIL', 'Capecitabine impurity B, European Pharmacopoeia (EP) Reference Standard', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione', '1-((2R,5R)-3,4-Dihydroxy-5-methyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,4-dione', '1-((4S,2R,3R,5R)-3,4-Dihydroxy-5-methyloxolan-2-yl)-5-fluoro-1,3-dihydropyrimidine-2,4-dione', ""1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione (5'-Deoxy-5-fluorouridine)"", ""Furtulon, Flutron, doxyfluridine, Doxifluridina, Doxifluridinum 5'-Doxifluridine, 5'dFUrd, 5-fluoro-5'-deoxyuridine"", 'doxifluridine', 'Doxifluridine', '3094-09-5']"	246.0652	0.11458	negative	mcedrug	pluskal_fda_drugs_5005_E6_id
GVJHHUAWPYXKBD-IEOSBIPESA-N	GVJHHUAWPYXKBD	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1O	Cc1c(C)c2c(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)c(C)c1O	VITAMIN E	"['VITAMIN E', 'alpha-Tocopherol', 'D-alpha-Tocopherol', '59-02-9', '5,7,8-Trimethyltocol', '(+)-alpha-Tocopherol', 'alpha Tocopherol', 'TOCOPHEROL', '2074-53-5', 'Phytogermine', 'Aquasol E', '(R,R,R)-alpha-Tocopherol', 'Syntopherol', 'Viteolin', 'Eprolin', 'Esorb', ""(2R,4'R,8'R)-alpha-Tocopherol"", 'Tocopherol alpha', 'dl-a-Tocopherol', 'alpha-Vitamin E', 'Profecundin', 'Denamone', 'Epsilan', 'Tokopharm', 'Vascuals', 'Viprimol', 'Etavit', 'alpha-Tokoferol', 'Evion', 'alpha-Tocopherol, D-', 'd-a-tocopherol', 'Eprolin S', 'Viterra E', 'E Prolin', 'E-Vimin', 'D-alpha tocopherol', 'Lan-E', 'Med-E', 'Tenox GT 1', 'Vi-E', 'Rhenogran Ronotec 50', 'a-Tocopherol', '(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL', 'Covitol F 1000', 'E 307 (tocopherol)', '(R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol', 'Vitamin Ea', 'a-D-Tocopherol', 'Tocopherol (R,S)', '(+)-a-Tocopherol', 'CCRIS 3588', 'CHEBI:18145', 'Vitamin-E', ""2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol"", 'HSDB 2556', 'EINECS 200-412-2', 'NSC 20812', '(+/-)-alpha-Tocopherol', '1406-18-4', 'Evitaminum', 'Waynecomycin', 'Almefrol', 'E307', 'Emipherol', 'Etamican', 'Vitayonon', 'Ilitia', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol', 'H4N855PNZ1', 'BPBio1_000362', '18920-62-2', 'Vitaplex E', 'DTXSID0026339', 'E 307', 'Spavit E', 'EC 200-412-2', 'ido-E', 'Endo E', 'N9PR3490H9', 'Vita E', 'Antisterility vitamin', 'a-Vitamin E', 'MFCD00072045', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-', 'rel-alpha-Vitamin E', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-rel-', 'DTXCID706339', 'RRR-alpha-tocopherol', 'Vitamin E alpha', 'CAS-59-02-9', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, (2R-(2R*(4R*,8R*)))-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]-', 'SMR000471844', 'VIV', 'alpha-Tocopherol acid', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', '(all-R)-alpha-Tocopherol', 'DTXSID8021355', 'Phytogermin', 'Palmvtee', 'alpha-Tocoferol', '(+-)-Med-E', 'UNII-N9PR3490H9', 'Vitamin Ealpha', 'NSC-20812', 'Alpha-tocopherols', '.ALPHA.-TOCOPHEROL, D-', 'Pheryl-E', 'DL--Tocopherol', 'Vita plus E', 'Acne C-Patch', 'rel--Vitamin E', '-Vitamin E', 'Vitamin e d-alpha', 'NCGC00016688-02', 'Vitamin E, liquid', 'Prestwick_653', 'EINECS 215-798-8', 'EINECS 218-197-9', '.alpha.-Vitamin E', 'Envirose 100', 'NSC 82623', 'COVIREL', 'RRR-alpha-tocopheryl', 'Vitamin E [USP]', '()-alpha-Tocopherol', 'delta-alpha-tocopherol', 'alpha-delta-Tocopherol', 'Tocopherol, d-alpha-', 'CONTROX VP', 'EPROLIN-S', 'Vitamin E (D-form)', 'TENOX GT', 'CHEMBL47', '(R,R,R)-a-Tocopherol', 'Prestwick3_000404', '(+)- alpha -Tocopherol', '(+)-.alpha.-Tocopherol', 'all-rac-alpha-Tocopherolum', 'bmse000600', 'R,r,r-.alpha.-tocopherol', 'alpha-TOCOPHEROL (II)', 'SCHEMBL3097', 'COVI-OX T 30P', 'DL-all-rac-alpha-Tocopherol', 'RIKKI N 70', 'UNII-H4N855PNZ1', 'BIDD:PXR0174', 'COVI-OX T 50', 'Vita-Jec Essential E-300', 'BSPBio_000328', 'E-MIX 40A', 'MLS001066396', 'MLS001335981', 'MLS001335982', 'BIDD:ER0562', 'INS NO.307A', 'T1539_SIGMA', 'DTXCID201355', 'INS-307A', '(+)-ALPHA-TOCOPHEROL-', 'ALPHA-TOCOPHEROL [HSDB]', ""(2R,4'R,8'R)-a-Tocopherol"", '.ALPHA.-TOCOPHEROL [MI]', 'ALPHA TOCOPHEROL (USP-RS)', '(+)--Tocopherol; D--Tocopherol', 'HMS2096A10', 'HMS2231G08', 'C29H50O2 (D-alpha-tocopherol)', 'D-ALPHA TOCOPHEROL [MART.]', 'HY-N0683', 'Tox21_110563', 'Tox21_113208', 'Tox21_202081', 'BDBM50458513', 'E-307A', 'LMPR02020001', 'MFCD00006848', 'AKOS004910417', 'CS-8161', 'DB00163', '(2R)-2-((4R,8R)-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethylchroman-6-ol', 'NCGC00142625-01', 'NCGC00142625-04', 'NCGC00142625-05', 'NCGC00142625-06', 'NCGC00142625-07', 'NCGC00142625-10', 'NCGC00142625-17', 'NCGC00259630-01', '(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol', '(2R*(4R*,8R*))-(1)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', 'ALPHA-TOCOPHEROL, UNSPECIFIED FORM', 'AS-13990', 'J24.260H', 'rel-(+)--Tocopherol; rel-D--Tocopherol', 'J203.513H', 'E-307', 'NS00069772', 'T2309', 'C02477', 'F82497', 'EN300-7417123', 'Q158348', 'Q-201932', 'W-107596', 'W-109164', 'Z2235811339', '07AA93F0-3339-4EEC-B50B-ADB70F657087', ""(2R,4'R,8'R)-2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol"", '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1- -benzopyran-6-ol', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1--benzopyran-6-ol', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol', '(R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-,  2R- 2R*(4R*,8R*)  -', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, (2R*(4R*,8R*))-(+-)-', 'rel-(2R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol', 'α-Vitamin E', 'VITAMIN E', 'α-Vitamin E', '59-02-9']"	430.381081	7.69660000000001	missing	mcedrug	pluskal_fda_drugs_5005_E7_id
KQXKVJAGOJTNJS-HNNXBMFYSA-N	KQXKVJAGOJTNJS	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	penbutolol	"['penbutolol', '38363-40-5', '(-)-Penbutolol', 'Betapressin', 'Levatol', '(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol', 'Penbutolol (INN)', 'CHEBI:7954', 'Hoe-893d', 'Levopenbutol', 'l-Penbutolol', '78W62V43DY', 'S(-)-Penbutolol', 'Penbutololum', '1-(tert-Butylamino)-3-(o-cyclopentylphenoxy)propan-2-ol', 'PENBUTOLOL [INN]', 'Penbutolol [INN:BAN]', 'Penbutololum [INN-Latin]', '(S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol', 'tert-butyl[(2S)-3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine', 'HOE 893', '(s)-penbutolol', 'Racemic Penbutolol', 'CCRIS 2855', '38363-32-5', 'EINECS 253-074-3', 'BRN 4484348', '(S)-Penbutolol;(-)-Isopenbutolol', 'UNII-78W62V43DY', '2-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-', 'PENBUTOLOL [MI]', 'PENBUTOLOL [VANDF]', 'CHEMBL1290', 'PENBUTOLOL [WHO-DD]', 'SCHEMBL41408', 'CHEMBL87418', 'GTPL7263', 'DTXSID8023428', '2-PROPANOL, 1-(2-CYCLOPENTYLPHENOXY)-3-((1,1-DIMETHYLETHYL)AMINO)-, (2S)-', 'KQXKVJAGOJTNJS-HNNXBMFYSA-N', 'BDBM50470808', 'PDSP1_000056', 'PDSP2_000056', '2-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-, (S)-', 'AKOS040734176', 'DB01359', 'NCGC00247768-01', 'HY-116790', 'CS-0066523', 'NS00098889', '(S)-Penbutolol 100 microg/mL in Acetonitrile', 'C07416', 'D08074', 'AB01563096_01', 'EN300-18563032', 'Q944244', ""(-)-1-TERT-BUTYLAMINO-2-HYDROXY-3-(2'-CYCLOPENTYLPHENOXY)PROPANE"", '(-)-Terbuclomine', 'PENBUTOLOL SULFATE (200 MG)', 'Penbutolol (sulfate)', 'Hoe-39893d', 'SCHEMBL41409', 'CHEMBL1200363', 'Pharmakon1600-01505567', 'NSC760043', 'AKOS027446354', 'CCG-213484', 'penbutolol', 'Penbutolol (sulfate)', '38363-32-5']"	291.219829	2.954880000000001	positive	mcedrug	pluskal_fda_drugs_5005_E7_id
MBUVEWMHONZEQD-UHFFFAOYSA-N	MBUVEWMHONZEQD	CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	azelastine	['azelastine', '58581-89-8', 'Azelastina', 'Azelastinum', '4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one', 'Azelastinum [INN-Latin]', 'Azelastina [INN-Spanish]', '4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one', '4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone', 'Azelastine (INN)', '(+-)-Azelastine', 'UNII-ZQI909440X', 'BRN 0900747', 'CHEBI:2950', 'HSDB 7991', 'ZQI909440X', 'CHEMBL639', 'NSC-758971', 'DTXSID6022638', 'Optilast', 'NSC 758971', 'AZELASTINE [INN]', 'Azelastinum (INN-Latin)', 'Azelastina (INN-Spanish)', 'Azelastine [INN:BAN]', '1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-', '4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one', 'Optivar (TN)', '758637-88-6', 'rac-Azelastine', 'AZELASTINE [MI]', 'Spectrum2_000649', 'Spectrum3_001984', 'AZELASTINE [VANDF]', '4-(p-chlorobenzyl)-2-(N-methylperhydroazepinyl-(4))-1-(2H)-phthalazinone', 'SCHEMBL4239', 'AZELASTINE [WHO-DD]', 'BSPBio_003584', '4-((4-Chlorophenyl)methyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone hydrochloride', 'SPBio_000657', 'DTXCID502638', 'GTPL7121', 'HY-B0462A', 'KBio3_002992', 'R01AC03', 'R06AX19', 'S01GX07', 'BCP14047', 'Tox21 111469', 'BDBM50341448', '4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one', 'AKOS015894880', 'DB00972', '(+/-)-1-(2H)-phthalazinone, 4-', '1(2H)-Phthalazinone,4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-', '4-(p-chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone', '4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1h-azepin-4-yl)-1(2h)-phthalazinone', 's12214', 'NCGC00177979-01', 'NCGC00177979-02', 'NCGC00177979-03', 'BS-32594', 'SBI-0206747.P001', 'FT-0602900', 'FT-0659364', 'FT-0662382', 'NS00003187', 'C07768', 'D07483', 'AB00698544-09', 'AB00698544-11', 'AB00698544_12', 'AB00698544_13', 'EN300-7409356', 'A831938', 'L001153', 'Q419820', 'BRD-A68888262-003-02-9', 'BRD-A68888262-003-07-8', '4-(p-Chlorobenzyl)-2-(N-methylperhydroazepin-4-yl)-1(2H)-phthalazinone', 'Azelastine (hydrochloride)', '79307-93-0', 'azelastine', 'Azelastine (hydrochloride)', '79307-93-0']	381.16079	4.659550000000005	positive	mcedrug	pluskal_fda_drugs_5005_E7_id
YMBXTVYHTMGZDW-UHFFFAOYSA-N	YMBXTVYHTMGZDW	CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1	CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1	Loxoprofen	['Loxoprofen', '68767-14-6', '2-(4-((2-Oxocyclopentyl)methyl)phenyl)propanoic acid', 'Loxoprofene', 'Loxoprofeno', 'Koloxo', 'Loxoprofen sodium', 'Loxoprofen [INN]', 'Loxoprofenum', 'sodium loxoprofen', '2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid', '2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid', 'Loxoprofen acid', 'MFCD00864331', 'CHEMBL19299', '3583H0GZAP', 'Loxoprofen sodium hydrate', 'alpha-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic acid', 'DTXSID1045164', 'CHEBI:76172', 'Loxoprofen (INN)', 'NCGC00015594-02', 'Loxoprofene [French]', 'Loxoprofenum [Latin]', '2-(4-((2-Oxocyclopentyl)methyl)-phenyl)propanoic acid', 'DTXCID9025164', 'Loxoprofeno [Spanish]', 'CAS-68767-14-6', 'UNII-3583H0GZAP', 'Loxoprofen, solid', 'LOXOPROFEN [MI]', 'LOXOPROFEN [WHO-DD]', 'Lopac0_000677', 'SCHEMBL24423', '(+-)-p-((2-Oxocyclopentyl)methyl)hydratropic acid', 'HMS3262G15', 'HMS3885N16', 'BCP10971', 'HY-B0578', 'Tox21_110178', 'Tox21_500677', 'BDBM50140320', 's4682', 'AKOS015906359', 'Tox21_110178_1', 'AC-8108', 'CCG-204763', 'DB09212', 'GS-3193', 'LP00677', 'SDCCGSBI-0050656.P002', 'NCGC00015594-03', 'NCGC00015594-04', 'NCGC00015594-08', 'NCGC00015594-09', 'NCGC00094037-01', 'NCGC00094037-02', 'NCGC00261362-01', 'NCGC00263577-01', 'AC-15776', 'SY113439', 'EU-0100677', 'L0244', 'NS00002488', 'CS-600; CS600; CS 600', 'D08149', 'EN300-249698', 'L 0664', '(+-)-((2-oxocyclopentyl)methyl)hydratropic acid', 'A836244', 'SR-01000075955', 'Q-201324', 'Q-300011', 'Q2759348', 'SR-01000075955-1', '2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic Acid', '2-[4-(2-Oxo-cyclopentylmethyl)-phenyl]-propionic acid', '2-[4-(2-oxocyclopentan-1-ylmethyl)phenyl]propionic acid', '(+/-)-P-((2-OXOCYCLOPENTYL)METHYL)HYDRATROPIC ACID', '2-[4-(2-Oxocyclopentan-1-ylmethyl)phenyl]-propionic Acid', '2-(4-((2-OXOCYCLOPENTAN-1-YL)METHYL)PHENYL)PROPIONIC ACID', 'Benzeneacetic acid, .alpha.-methyl-4-[(2-oxocyclopentyl)methyl]-', 'Loxoprofen (sodium)', '80382-23-6', 'Loxoprofen', 'Loxoprofen (sodium)', '80382-23-6']	246.125594	2.676980000000001	positive	mcedrug	pluskal_fda_drugs_5005_E7_id
RIPYIJVYDYCPKW-MYPIPRNYSA-N	RIPYIJVYDYCPKW	CCN1CC2(COC)C(OC(C)=O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14	CCN1C[C@]2(COC)[C@H](OC(C)=O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@]1(OC(C)=O)[C@@H]2[C@H]4C[C@@](O)([C@@H]2OC(=O)c2ccccc2)[C@@H](OC)[C@@H]1O	Flaconitine	['Flaconitine', 'HY-N0276', 'CS-3589', '77181-26-1', 'Flaconitine', 'Flaconitine', '77181-26-1']	687.325476	1.1641900000000045	positive	mcedrug	pluskal_fda_drugs_5005_E7_id
HUCXKZBETONXFO-NJFMWZAGSA-N	HUCXKZBETONXFO	CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	teprenone	['teprenone', 'Geranylgeranylacetone', 'Tetraprenylacetone', 'Selbex', '6809-52-5', '3796-63-2', 'Teprenona', 'Teprenonum', 'Teprenonum [INN-Latin]', 'Teprenona [INN-Spanish]', 'UNII-S8S8451A4O', '(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one', '(5E,9E,13E)-Teprenone', '(5Z,9Z,13E)-Geranylgeranylacetone', '57B67OXM8F', '6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one', '(5Z,9Z,13Z)-Geranylgeranylacetone', '5,9,13,17-Nonadecatetraen-2-one, 6,10,14,18-tetramethyl-, (E,E,E)-', 'Geranylgeranyl acetone', '3879-24-1', '(5E,9E,13E)-6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetren-2-one', 'Teprenone [INN:JAN]', 'DTXSID6048620', 'CHEBI:31649', 'UNII-57B67OXM8F', 'Selbelle', '5,9,13,17-NONADECATETRAEN-2-ONE, 6,10,14,18-TETRAMETHYL-', 'NCGC00182034-01', 'CHEMBL79686', 'SCHEMBL157509', 'SCHEMBL157511', '(9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one', 'DTXCID9028546', 'HUCXKZBETONXFO-NJFMWZAGSA-N', 'DTXSID901166719', 'S8S8451A4O', 'Ea-0671', 'BCP11723', 'HY-B0779', 'Tox21_112960', 's5006', 'AKOS015894922', '(E,E,E)-GERANYLGERANYL ACETONE', 'CCG-267813', 'CS-3560', 'CAS-6809-52-5', 'E-671', 'SR-01000944917', 'Q-201789', 'Q7701388', 'SR-01000944917-1', '(5E,9E,13E)-6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetraen-2-one', '5,9,13,17-NONADECATETRAEN-2-ONE, 6,10,14,18-TETRAMETHYL-, (5E,9E,13E)-', 'teprenone', 'Teprenone', '6809-52-5']	330.292266	7.501300000000008	missing	mcedrug	pluskal_fda_drugs_5005_E7_id
MJVAVZPDRWSRRC-UHFFFAOYSA-N	MJVAVZPDRWSRRC	CC1=CC(=O)c2ccccc2C1=O	CC1=CC(=O)c2ccccc2C1=O	menadione	['menadione', '58-27-5', 'Vitamin K3', '2-Methyl-1,4-naphthoquinone', '2-methylnaphthalene-1,4-dione', 'Menaphthone', 'Kayquinone', '2-Methylnaphthoquinone', 'Thyloquinone', 'Kappaxin', 'Kayklot', 'Klottone', 'Kolklot', 'Panosine', 'Kanone', '2-Methyl-1,4-naphthalenedione', 'Menadion', 'Menaphthon', 'Kipca', 'Prokayvit', 'Aquakay', 'Aquinone', 'Hemodal', 'Kaergona', 'Mitenon', 'Mitenone', 'Karcon', 'Kareon', 'Kativ-G', 'Kaykot', 'Koaxin', 'Synkay', 'K-Thrombyl', 'K-Vitan', 'Kappaxan', 'Juva-K', 'Vitamin K 3', 'Menaquinone 0', '2-Methyl-1,4-naphthochinon', 'Vitamin K2(0)', 'Vitamin K0', 'Memodol', 'Usaf ek-5185', '3-Methyl-1,4-naphthoquinone', 'Menaphtone', '2-Methyl-1,4-naftochinon', '1,4-Naphthalenedione, 2-methyl-', '2-methyl-1,4-dihydronaphthalene-1,4-dione', 'Menaphthene', 'Kaynone', '1,4-Naphthoquinone, 2-methyl-', 'Menadione (Vitamin K3)', 'NSC 4170', 'CCRIS 6672', 'HSDB 3354', 'Menaquinone O', 'NSC-4170', 'EINECS 200-372-6', 'UNII-723JX6CXY5', 'MFCD00001681', 'Methyl-1,4-naphthoquinone', '723JX6CXY5', 'DTXSID4021715', 'MNQ', '1,4-naphthalenedione, 2-methyl', 'CHEBI:28869', 'AI3-14700', 'NSC4170', 'Menadione [USP:BAN]', 'CHEMBL590', '2-Methyl-1,4-naphthalendione', 'MLS000069420', 'DTXCID801715', '1,4-Dihydro-2-methylnaphthalene-1,4-dione', 'Menadionum', 'Menadione (Vitamin K3) 10 microg/mL in Acetonitrile', '34524-96-4', 'Kappaxan (VAN)', 'VK3', 'CAS-58-27-5', 'Menadione semiquinone', 'NCGC00016258-02', 'Menadione (USP:BAN)', 'SMR000059102', 'MENADIONE (MART.)', 'MENADIONE [MART.]', 'MENADIONE (USP-RS)', 'MENADIONE [USP-RS]', 'MENADIONE (EP MONOGRAPH)', 'MENADIONE [EP MONOGRAPH]', 'MENADIONE (USP MONOGRAPH)', 'MENADIONE [USP MONOGRAPH]', '2-Methyl-1,4-naftochinon [Czech]', 'Menadione (USP)', 'Kappaxin (TN)', '2-Methyl-1,4-naphthochinon [German]', 'PHYTOMENADIONE IMPURITY A (EP IMPURITY)', 'PHYTOMENADIONE IMPURITY A [EP IMPURITY]', 'SR-01000712386', '2-Methyl-1,4-naphthodione', 'Methyl-1,4-naphthalenedione', 'Mendione', 'Menadione Phenolic', '2-methyl-1,4-naphthoquinone, 5', 'Menadione, 9', 'Menadione,(S)', 'Phytomenadione Imp. A (EP); Menadione; 2-methylnaphthalene-1,4-dione; Phytomenadione Impurity A', 'Menadione1528', 'Prestwick_313', 'Menadione, 98%', 'Menadione, crystalline', 'Spectrum_001228', 'SpecPlus_000191', 'MENADIONE [MI]', 'MENADIONE [HSDB]', 'MENADIONE [INCI]', 'Opera_ID_1802', 'Prestwick0_000459', 'Prestwick1_000459', 'Prestwick2_000459', 'Prestwick3_000459', 'Spectrum2_001194', 'Spectrum4_000722', 'Spectrum5_001764', 'MENADIONE [VANDF]', 'M0373', 'NCIMech_000105', 'cid_4055', 'MENADIONE [WHO-DD]', '2-methyl-1,4-napthoquinone', 'SCHEMBL25970', 'BSPBio_000538', 'KBioGR_000984', 'KBioGR_002527', 'KBioSS_001708', 'KBioSS_002535', '2-methyl-1,4 naphthoquinone', 'MLS001148443', 'BIDD:ER0556', 'DivK1c_000080', 'DivK1c_006287', 'SPECTRUM1502254', 'SPBio_001267', 'SPBio_002477', '3-methyl-1,4-naphthalenedione', 'BPBio1_000592', 'MENADIONE [ORANGE BOOK]', '2-Methyl-[1,4]-naphthoquinone', 'BDBM24778', 'HMS500D22', 'KBio1_000080', 'KBio1_001231', 'KBio2_001708', 'KBio2_002527', 'KBio2_004276', 'KBio2_005095', 'KBio2_006844', 'KBio2_007663', 'KBio3_003005', 'WLN: L66 BV EVJ C1', 'cMAP_000077', 'NINDS_000080', 'Bio1_000471', 'Bio1_000960', 'Bio1_001449', 'HMS1569K20', 'HMS1921P06', 'HMS2092F12', 'HMS2096K20', 'HMS2232A09', 'HMS2234J16', 'HMS3371M08', 'HMS3373A12', 'HMS3655P03', 'HMS3869N03', 'Pharmakon1600-01502254', 'AMY31055', 'BCP25699', 'HY-B0332', 'STR01143', 'Tox21_110334', 'Tox21_301367', 'CCG-35354', 'Menadione (K3), analytical standard', 'NSC758200', 's1949', 'AKOS004910447', 'AKOS025244105', 'Tox21_110334_1', 'DB00170', 'FS-2556', 'NSC-758200', 'SB17255', 'IDI1_000080', 'QTL1_000056', 'USEPA/OPP Pesticide Code: 006319', 'NCGC00016258-01', 'NCGC00016258-03', 'NCGC00016258-04', 'NCGC00016258-06', 'NCGC00016258-07', 'NCGC00016258-08', 'NCGC00094978-01', 'NCGC00094978-02', 'NCGC00255225-01', 'AC-34841', 'NCI60_003945', 'SMR000653532', 'SY018303', 'SBI-0051776.P002', 'Menadione, meets USP testing specifications', 'FT-0612893', 'FT-0675843', 'NS00010106', 'SW219798-1', 'C05377', 'D02335', 'EN300-125382', 'A831816', 'Q192471', '1,4-Naphthalenedione, 2-methyl-, radical ion(1-)', 'Q-201350', 'SR-01000712386-2', 'SR-01000712386-5', 'SR-01000712386-6', 'VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE', 'BRD-K78126613-001-16-0', 'Vitamin K3; 2-Methyl-1,4-naphthoquinone; Menaphthone', 'Vitamin K3: 1,4-Dihydro-1,4-dioxo-2-methylnaphthalene', 'Z1255430959', 'Menadione, European Pharmacopoeia (EP) Reference Standard', '03AAE1E9-B215-45AF-976C-91E61894A467', 'Menadione, United States Pharmacopeia (USP) Reference Standard', 'Menadione, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H', 'menadione', 'Menadione', '58-27-5']	172.052429	1.90248	missing	mcedrug	pluskal_fda_drugs_5005_E7_id
MSJLJWCAEPENBL-UHFFFAOYSA-N	MSJLJWCAEPENBL	CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl	CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl	TECLOZAN	"['TECLOZAN', 'Falmonox', '5560-78-1', 'NSC-107433', 'WIN 13146', 'WIN 13,146', '2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-(2-ethoxyethyl)amino]methyl]phenyl]methyl]-N-(2-ethoxyethyl)acetamide', ""N,N'-(p-Xylylene)bis(N-ethoxyethyldichloroacetamide)"", 'K9RIF0COUB', 'Teclosine', 'Teclosan', 'Teclozine', ""N,N'-(p-Phenylenedimethylene)bis(2,2-dichloro-N-(2-ethoxyethyl)acetamide)"", 'NSC107433', 'WIN-13146', ""Acetamide, N,N'-(1,4-phenylenebis(methylene))bis(2,2-dichloro-N-(2-ethoxyethyl)-"", 'Teclozanum', 'Teclozan [USAN:INN]', 'Teclozanum [INN-Latin]', 'NSC 107433; Teclosan; Teclosine;NSC 107433; Teclosan; Teclosine', ""Acetamide, N,N'-(p-phenylenedimethylene)bis(2,2-dichloro-N-(2-ethoxyethyl)-"", ""Acetamide, N,N'-(p-phenylenedimethylene)bis[2,2-dichloro-N-(2-ethoxyethyl)-"", ""Acetamide, N,N'-[1,4-phenylenebis(methylene)]bis[2,2-dichloro-N-(2-ethoxyethyl)-"", 'WIN AM 13146', 'UNII-K9RIF0COUB', 'EINECS 226-934-0', 'NSC 107433', 'BRN 2825422', ""N,N'-(p-Phenylenedimethylene)bis[2,2-dichloro-N-(2-ethoxyethyl)acetamide]"", 'Falmonox (TN)', 'TECLOZAN [USAN]', 'Teclozan (USAN/INN)', 'TECLOZAN [INN]', 'TECLOZAN [MI]', ""N,N'-Bis(dichloroacetyl)-N,N'-bis(2-ethoxyethyl)-1,4-xylylenediamine"", 'TECLOZAN [MART.]', 'TECLOZAN [WHO-DD]', ""N,N'-(1,4-Phenylenebis(methylene))bis(2,2-dichloro-N-(2-ethoxyethyl)acetamide)"", 'SCHEMBL635666', 'Win-AM 13146', 'CHEMBL1788387', 'DTXSID00204147', 'CHEBI:135803', 'MSJLJWCAEPENBL-UHFFFAOYSA-N', 'EX-A5699', 'DB13205', 'HY-19594', 'MS-29325', 'N,2-dichloro-N-(2-ethoxyethyl)acetamide]', 'CS-0015876', 'NS00033352', 'D06051', 'Q7692717', ""Acetamide,N'-(p-phenylenedimethylene)bis[2,2-dichloro-N-(2-ethoxyethyl)-"", ""Acetamide,N'-[1,4-phenylenebis(methylene)]bis[2,2-dichloro-N-(2-ethoxyethyl)-"", '2,2-Dichloro-N-(4-(((dichloroacetyl)(2-ethoxyethyl)amino)methyl)benzyl)-N-(2-ethoxyethyl)acetamide', 'TECLOZAN', 'Teclozan', '5560-78-1']"	500.080318	3.914780000000003	missing	mcedrug	pluskal_fda_drugs_5005_E7_id
NDTSRXAMMQDVSW-UHFFFAOYSA-N	NDTSRXAMMQDVSW	NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1	NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1	benzthiazide	['benzthiazide', '91-33-8', 'Benzothiazide', 'Aquatag', 'Dihydrex', 'Fovane', 'Exna', 'Lemazide', 'Urese', 'Diucen', 'Freeuril', 'Edemex', 'Exosalt', 'Proaqua', 'Benzotiazida', 'Benzthiazidum', 'Aquapres', 'Aquasec', 'Diucene', 'Regulon', 'Urazide', 'Fouane', 'Aqua-Scrip', 'Hy-drine', 'Pro-aqua', 'Rid-ema', 'Pfizer 1393', 'S-Aqua', 'Benztiazide', 'Benzthiazidum [INN-Latin]', 'Benzotiazida [INN-Spanish]', 'HSDB 3296', '3-Benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide', 'EINECS 202-061-0', 'P 1393', 'NSC-755902', 'UNII-1TD8J48L61', '3-((Benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide', '6-Chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide', 'CHEBI:3047', 'DTXSID4022658', '1TD8J48L61', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-((benzylthio)methyl)-6-chloro-, 1,1-dioxide', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(((phenylmethyl)thio)methyl)-, 1,1-dioxide', '3-Benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-[[(phenylmethyl)thio]methyl]-, 1,1-dioxide', '3-((Benzylthio)methyl)-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '3-((Benzylthio)methyl)-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide1,1-dioxide', '6-Chloro-3-(((phenylmethyl)thio)methyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'MLS000069562', 'DTXCID102658', 'Benzthiazide [USP:INN:BAN:JAN]', '3-((Benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine-1,1-dioxide', 'NSC 755902', 'CAS-91-33-8', 'NCGC00016347-01', 'Benztiazide [DCIT]', 'SMR000058805', 'HyDrine', 'Benzthiazidum (INN-Latin)', 'Benzotiazida (INN-Spanish)', '6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide', 'BENZTHIAZIDE (MART.)', 'BENZTHIAZIDE [MART.]', 'Benzthiazide (USP:INN:BAN:JAN)', '3-[(Benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '3-[(benzylthio)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-3-{[(phenylmethyl)thio]methyl}-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'Benzthazide; 3-[(benzylsulfanyl)methyl]-6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'Exna (TN)', 'SR-05000001574', 'Benzthiazide (JAN/INN)', 'benztiazida', 'Benzthiazid', '3-((benzylsulfanyl)methyl)-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo(e)(1,2,4)thiadiazine-7-sulfonamide', 'Prestwick_993', 'benzthiazide-anhydrate', 'EXVA', 'Spectrum_000076', 'Opera_ID_1644', 'Prestwick0_000824', 'Prestwick1_000824', 'Prestwick2_000824', 'Prestwick3_000824', 'Spectrum2_001141', 'Spectrum3_000315', 'Spectrum4_000250', 'Spectrum5_000882', 'BENZTHIAZIDE [MI]', 'BENZTHIAZIDE [INN]', 'BENZTHIAZIDE [JAN]', 'BENZTHIAZIDE [HSDB]', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-((benzylthio)menthyl)-6-chloro-, 1,1-dioxide', 'BENZTHIAZIDE [VANDF]', 'SCHEMBL26257', 'BSPBio_000747', 'BSPBio_001910', 'KBioGR_000660', 'KBioSS_000476', '6-CHLORO-3-', 'BENZTHIAZIDE [WHO-DD]', 'DivK1c_000491', 'SPECTRUM1500141', 'SPBio_001061', 'SPBio_002668', 'BPBio1_000823', 'GTPL7125', 'CHEMBL1201039', 'HMS501I13', 'KBio1_000491', 'KBio2_000476', 'KBio2_003044', 'KBio2_005612', 'KBio3_001410', 'NINDS_000491', 'BENZTHIAZIDE [ORANGE BOOK]', 'HMS1570F09', 'HMS1920G11', 'HMS2091M13', 'HMS2097F09', 'HMS2234J10', 'HMS3370L07', 'HMS3714F09', 'Pharmakon1600-01500141', 'HY-B1424', 'Tox21_110387', 'CCG-40326', 'NSC755902', 'AKOS015889538', 'Tox21_110387_1', 'DB00562', 'IDI1_000491', 'NCGC00016347-02', 'NCGC00016347-03', 'NCGC00016347-04', 'NCGC00016347-07', 'NCGC00094599-01', 'NCGC00094599-02', 'AS-56353', 'SBI-0051294.P003', 'CS-0013136', 'NS00002522', 'SW197075-3', 'C07759', 'D00651', 'D93059', 'AB00051924_04', 'AB00051924_05', 'Q2889971', 'SR-05000001574-1', 'SR-05000001574-2', 'BRD-K21450440-001-05-4', 'BRD-K21450440-001-08-8', 'Z1575268710', '3-((Benzylthio)methyl)-6-chloro-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '3-((benzylthio)methyl)-6-chloro-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', '3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', '3-[(Benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide #', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(((phenylmethyl)thio)methyl)-, dioxide-1,1-', '3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '6-chloro-3[[(phenylmethyl)thio]ethyl]4H-1,2,4-benzthothiadiazine- 7-sulfonamide-1,1-dioxide', 'benzthiazide', 'Benzthiazide', '91-33-8']	430.983497	1.7821600000000006	both	mcedrug	pluskal_fda_drugs_5005_E8_id
OXWUWXCJDBRCCG-UHFFFAOYSA-N	OXWUWXCJDBRCCG	COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	Simotinib	['Simotinib', '944258-89-3', 'UNII-58K797D5IK', '58K797D5IK', 'SIM-6802', 'N-(3-chloro-4-fluorophenyl)-6-(2-(5,8-dioxa-11-azadispiro(2.0.4.3)undec-11-yl)ethoxy)-7-methoxy-4-quinazolinamine', 'N-(3-chloro-4-fluorophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine', 'GTPL7640', 'CHEMBL3545235', 'SCHEMBL21501502', 'SIM 6802', 'AL6802', 'AKOS040754924', 'AL 6802', 'MS-29304', 'HY-101820', 'CS-0021918', 'Q27088802', '4-QUINAZOLINAMINE, N-(3-CHLORO-4-FLUOROPHENYL)-6-(2-(5,8-DIOXA-10-AZADISPIRO(2.0.4.3)UNDEC-10-YL)ETHOXY)-7-METHOXY-', 'N-(3-chloro-4-fluorophenyl)-6-(2-(5, 8-dioxa-11-azadispiro(2.0.4.3)undec-11-yl)ethoxy)-7-methoxy-4-quinazolinamine', 'N-(3-chloro-4-fluorophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.4^{4}.3^{3}]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine', 'Simotinib', 'Simotinib', '944258-89-3']	500.162661	2.2777400000000005	both	mcedrug	pluskal_fda_drugs_5005_E8_id
RBNWAMSGVWEHFP-UHFFFAOYSA-N	RBNWAMSGVWEHFP	CC1(O)CCC(C(C)(C)O)CC1	CC1(O)CCC(C(C)(C)O)CC1	TERPIN	['TERPIN', 'p-Menthane-1,8-diol', 'trans-Terpin', '80-53-5', 'cis-p-Menthan-1,8-diol', '565-48-0', '1,8-Terpin', '4-p-Menthan-1,8-diol', '565-50-4', '4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol', 'Terpin, trans-', 'cis-1,8-p-Menthanediol', 'trans-1,8-Terpin', 'trans-p-Menthan-1,8-diol', 'Terpene', 'NSC 403856', 'Terpin trans-form [MI]', 'trans-1,8-p-Menthanediol', 'trans-p-Menthane-1,8-diol', 'cis-4-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol', 'Terpinol', 'NSC-403856', '4HW1S44T5G', 'MPF495B08R', 'Cyclohexanemethanol, 4-hydroxy-.alpha.,.alpha.,4-trimethyl-', 'DTXSID7023643', '4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol', 'NCGC00159414-02', 'Dipenteneglycol', 'Terpin (VAN)', 'Terpin [BAN]', 'UNII-4HW1S44T5G', 'UNII-MPF495B08R', 'Terpinhydrat', 'trans_terpin', 'EINECS 201-288-2', 'EINECS 209-279-5', 'p-Mentha-1,8-diol', 'TERPIN [WHO-DD]', 'TERPIN [MI]', 'cis-p-Menthane-1,8-diol', 'EC 201-288-2', '4-(2-Hydroxy-2-propanyl)-1-methylcyclohexanol', 'SCHEMBL19192', '4-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol', 'DTXCID903643', 'SCHEMBL5377815', 'SCHEMBL9536260', 'CHEMBL1414114', 'CHEMBL1513871', 'CHEMBL1651998', 'Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-', 'CHEBI:134806', 'CHEBI:179539', 'DTXSID401031800', 'DTXSID501031803', 'Pharmakon1600-01506188', 'Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-, trans-', 'HY-N4324', 'Tox21_111646', 'NSC403856', 'NSC760418', 'AKOS022099020', 'AKOS024348939', 'AKOS037514988', 'CAS-80-53-5', 'Cyclohexanemethanol,.alpha.,4-trimethyl-', 'NCGC00159414-01', 'NCGC00159414-03', 'NCGC00159414-04', 'NCGC00159414-05', 'NCGC00159414-06', 'NCGC00166136-01', 'AS-83272', 'NCI60_003817', 'PD132153', 'trans-Terpin, analytical standard, for GC', 'CS-0032749', 'NS00004546', 'NS00079759', 'T2344', 'AB01563167_01', '4-(1-Hydroxy-1-methylethyl)-1-methylcyclohexanol', 'cis-4-Hydroxy-|A,|A,4-trimethylcyclohexanemethanol', 'TERPIN MONOHYDRATE IMPURITY D [EP IMPURITY]', 'W-107311', '4-(1-Hydroxy-1-methylethyl)-1-methylcyclohexanol #', 'Q27259605', 'Q27284154', '(1R,4R)-4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL', 'CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, CIS-', 'CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, TRANS-', 'TERPIN HYDRATE', '2451-01-6', 'Terpin monohydrate', 'Terpin (hydrate)', 'p-Menthane-1,8-diol monohydrate', 'Terpin cis-form hydrate', 'cis-Terpin hydrate', 'Terpinol hydrate', 'terpinene hydrate', 'Cis-p-menthane-1,8-diol monohydrate', 'Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-, monohydrate', 'cis-p-methane-1,8-diol monohydrate', 'Terpin monohydrate;cis-Terpin hydrate', 'NSC-760418', 'S3V868548T', 'Terpin hydrate (USP)', 'Terpin hydrate [USP]', 'Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-, hydrate (1:1), cis-', 'rel-(1s,4s)-4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol hydrate', 'terpine hydrate', 'TERPINHYDRATE', 'AI3-01762', 'SCHEMBL29867', 'TERPIN HYDRATE [VANDF]', 'SCHEMBL2487459', 'TERPIN HYDRATE [MART.]', 'CHEMBL2105614', 'TERPIN HYDRATE [USP-RS]', 'TERPIN HYDRATE [WHO-DD]', 'UNII-S3V868548T', '4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol hydrate', 'DTXSID00947401', 'JGKJMBOJWVAMIJ-UHFFFAOYSA-N', 'HMS3264B12', 'p-Menthane-1,8-diol, monohydrate', 'HY-B1063', 'MFCD00167312', 's4577', 'TERPIN CIS-FORM HYDRATE [MI]', 'AKOS016013500', 'AKOS024288517', 'TERPIN HYDRATE [USP MONOGRAPH]', 'CCG-213672', 'CCG-266507', 'CS-4619', 'DB13163', 'KS-1430', 'NSC 760418', 'TERPIN MONOHYDRATE [EP MONOGRAPH]', 'cis-1 pound not8-p-Menthanediol monohydrate', 'D06081', 'D92597', 'EN300-8109909', 'SR-01000944230', 'J-015549', 'Q2273017', 'SR-01000944230-1', '4-(2-Hydroxypropan-2-yl)-1-methyl-Cyclohexan-1-Ol', '4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate', '4-(2-Hydroxypropan-2-yl)-1-methylcyclohexan-1-ol--water (1/1)', 'Terpin hydrate, United States Pharmacopeia (USP) Reference Standard', '(1S,4S)-4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL HYDRATE', 'CIS-4-HYDROXY-ALPHA,ALPHA,4-TRIMETHYLCYCLOHEXANEMETHANOL MONOHYDRATE', 'CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, HYDRATE (1:1), CIS-', 'CYCLOHEXANEMETHANOL, 4-HYDROXY-.ALPHA.,.ALPHA.,4-TRIMETHYL-, MONOHYDRATE', 'TERPIN', 'Terpin (hydrate)', '2451-01-6']	172.14633	1.6985	missing	mcedrug	pluskal_fda_drugs_5005_E8_id
FEBOTPHFXYHVPL-UHFFFAOYSA-N	FEBOTPHFXYHVPL	O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	BENPERIDOL	"['BENPERIDOL', '2062-84-2', 'Anquil', 'Frenactil', 'Glianimon', 'Frenactyl', 'Concilium', 'McN-JR-4584', 'Benzoperidol', 'Benzperidol', 'Glianimon mite', 'R-4584', 'Benzeridol', 'R 4584', 'CB 8089', '2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro-', '8089 C. B.', 'NSC-170982', '2H-Benzimidazol-2-one, 1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-4-piperidinyl)-1,3-dihydro-', '8089 C.B.', 'DTXSID7045364', '1-(1-(3-(p-Fluorobenzoyl)propyl)-4-piperidyl)-2-benzimidazolinone', '3-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one', 'NSC170982', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}-1h-benzo[d]imidazol-2(3h)-one', '97O6X78C53', 'NCGC00016602-01', 'CAS-2062-84-2', '2-Benzimidazolinone, 1-[1-[3-(p-fluorobenzoyl)propyl]-4-piperidyl]-', '983-42-6', 'Anquil (VAN)', 'Benperidolo [DCIT]', 'DTXCID5025364', 'Benperidolo', 'Benperidolum', '1-{1-(3-(p-Fluorobenzoyl)propyl)-4-piperidyl}-2-benzimidazolinone', '2-Benzimidazolinone, 1-(1-(3-(p-fluorobenzoyl)propyl)-4-piperidyl)-', '3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1H-benzimidazol-2-one', 'Benperidolum [INN-Latin]', '1-(1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', '1-(1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '1-[1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one', 'Benperidol [USAN:INN:BAN]', 'McN-JR 4584', 'EINECS 218-172-2', 'NSC 170982', 'BRN 0900981', 'Benquil', '1-1-(3-(p-Fluorobenzoyl)propyl)-4-piperidyl-2-benzimidazolinone', '1-1-[3-(p-Fluorobenzoyl)propyl]-4-piperidyl-2-benzimidazolinone', 'UNII-97O6X78C53', '1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one', 'Anquil hydrochloride', 'Prestwick_778', 'Anquil (TN)', 'Frenactyl hydrochloride', 'BENPERIDOL [MI]', 'Benzperidol hydrochloride', 'BENPERIDOL [INN]', ""4'-Fluor-4-(4-(2-oxo-1-benzimidazolinyl)piperidino)butyrophenon"", 'Benperidol (USAN/INN)', 'Prestwick0_000484', 'Prestwick1_000484', 'Prestwick2_000484', 'Prestwick3_000484', 'BENPERIDOL [USAN]', 'BENPERIDOL [MART.]', 'BENPERIDOL [WHO-DD]', 'BSPBio_000347', '5-24-02-00375 (Beilstein Handbook Reference)', 'MLS002153837', 'SCHEMBL122650', 'SPBio_002268', 'BPBio1_000383', 'CHEMBL297302', 'GTPL9215', 'BDBM81492', 'CHEBI:93403', 'BENPERIDOL [EP MONOGRAPH]', '2-Benzimidazolinone, hydrochloride', 'HMS1569B09', 'HMS2096B09', 'HMS2235H20', 'HMS3374B03', 'HMS3713B09', 'Tox21_110517', 'BDBM50183266', 'NSC_16363', 'NSC169873', 'PDSP1_000835', 'PDSP2_000822', '3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-piperidyl]-1H-benzimidazol-2-one', 'AKOS016339645', 'Tox21_110517_1', 'CCG-220484', 'DB12867', 'KS-1335', 'NSC-169873', 'NCGC00016602-02', 'NCGC00016602-04', 'AC-12200', 'SMR001233200', 'CAS_2062-84-2', 'HY-121276', '2-Benzimidazolinone, hydrochloridemonohydrate', 'CS-0081352', 'FT-0634013', 'NS00007897', 'WLN: T56 BMVNJ D- DT6NTJ A3VR DF', 'D02627', 'A814756', 'EN300-19767177', 'L000947', 'Q424412', 'SR-01000841254', '2H-Benzimidazol-2-one,3-dihydro-, monohydrochloride', 'SR-01000841254-2', 'BRD-K79425933-001-03-6', 'Z2271075295', '{1-1-[3-(p-Fluorobenzoyl)propyl]-4-piperidyl-2-benzimidazolinone}', '1-[1-[3-(p-Fluorbenzoyl)propyl]-4-piperidyl]-2-benzimidazolinon', '2-Benzimidazolinone, {1-[1-[3-(p-fluorobenzoyl)propyl]-4-piperidyl]-}', 'gamma-[4-(2-oxo-1-benzimidazolinyl)-piperidino]-p-fluorobutyrophenone', '1-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-piperidyl]-3H-benzoimidazol-2-one', '1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', '2-Benzimidazolinone, {1-[1-[3-(p-fluorobenzoyl)propyl]-4-piperidyl]-,} hydrochloridemonohydrate', '2H-Benzimidazol-2-one, {1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro-}', 'BENPERIDOL', 'Benperidol', '2062-84-2']"	381.185255	4.185460000000004	positive	mcedrug	pluskal_fda_drugs_5005_E8_id
KQXKVJAGOJTNJS-OAHLLOKOSA-N	KQXKVJAGOJTNJS	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1	(+)-Penbutolol	['(+)-Penbutolol', '38363-41-6', 'Isopenbutolol', 'D-PENBUTOLOL', '(2r)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol', '(+)-Penbutolol ((R)-Penbutolol; (+)-Isopenbutolol)', 'R-(+)-Isopenbutolol', 'CCRIS 2854', '(R)-Penbutolol', '(+)-Isopenbutolol', 'NCGC00016841-01', '2-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-, (R)-', 'CAS-38363-32-5', 'SCHEMBL1652319', 'DTXSID00191720', '2-Propanol, 1-(2-cyclopentylphenoxy)-3-[(1,1-dimethylethyl)amino]-, (2S)-', 'CHEBI:180966', 'KQXKVJAGOJTNJS-OAHLLOKOSA-N', 'AKOS040740652', 'HY-116790A', 'MS-24164', 'CS-0082785', 'NS00002357', 'G13027', '(+)-Penbutolol', '(+)-Penbutolol', '38363-41-6']	291.219829	2.954880000000001	positive	mcedrug	pluskal_fda_drugs_5005_E8_id
UVJYAKBJSGRTHA-CUZKYEQNSA-N	UVJYAKBJSGRTHA	C=C1C(=O)OC2C1CCC1(C)OC13CC=C(C)C23	C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]34O[C@@]4(C)CC[C@@H]12	Arglabin	['Arglabin', '84692-91-1', '(+)-arglabin', 'Arglabin=DMA', 'YS8UOP7QZ1', 'UNII-YS8UOP7QZ1', 'CHEBI:73228', '3H-Oxireno(8,8a)azuleno(4,5-b)furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a-dimethyl-7-methylene-', 'ARGLABINE', '(+)-Arglabin(+)-Arglabin', 'SCHEMBL60010', 'CHEMBL2206431', 'BCP09930', 'BDBM50433455', 'AKOS030485961', 'HY-16059', 'MS-23492', 'Q24522351', '1beta,10beta-epoxyguaia-3,11(13)-dien-12,6alpha-olide', '(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.0?,?.0?,??]tetradec-12-en-8-one', '(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one', '(1R,3S,6S,10S,11S)-3,12-Dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one', '(3aR,4aS,6aS,9aS,9bR)-1,4a-dimethyl-7-methylene-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one', '3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5,6,6A,7,9A,9B-HEXAHYDRO-1,4A-DIMETHYL-7-METHYLENE-, (3AR,4AS,6AS,9AS,9BR)-', '3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5,6,6A,7,9A,9B-HEXAHYDRO-1,4A-DIMETHYL-7-METHYLENE-, (4AS-(3AS*,4A.ALPHA.,6A.ALPHA.,9A.BETA.,9B.ALPHA.))-', 'Arglabin', 'Arglabin', '84692-91-1']	246.125594	2.3719	missing	mcedrug	pluskal_fda_drugs_5005_E8_id
ODZBBRURCPAEIQ-PIXDULNESA-N	ODZBBRURCPAEIQ	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br	Brivudine	"['Brivudine', '69304-47-8', 'BVDU', ""(E)-5-(2-Bromovinyl)-2'-deoxyuridine"", 'Brivudin', 'Helpin', 'Zostex', 'Bromovinyldeoxyuridine', 'Brivudine [INN]', '5-BROMOVINYLDEOXYURIDINE', '(E)-5-(2-Bromovinyl)-deoxyuridine', 'RP101', 'RP-101', 'DTXSID0045755', 'Brivudine (INN)', 'MFCD00058585', 'NSC-633770', '5-((E)-2-bromovinyl)-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'NCGC00093656-01', '2M3055079H', '5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'C11H13BrN2O5', 'Brivudinum', 'Brivudina', 'Brivudinum [INN-Latin]', 'Brivudina [INN-Spanish]', 'BVD', 'CCRIS 2831', ""Uridine, 5-[(1E)-2-bromoethenyl]-2'-deoxy-"", 'NSC 633770', ""trans-5-(2-Bromovinyl)-2'-deoxyuridine"", 'Bridic', 'Brivox', 'Zerpex', 'BrVdUrd', 'NSC633770', 'UNII-2M3055079H', ""5-(E)-(2-bromovinyl)-2'-deoxyuridine"", ""Uridine, 5-(2-bromoethenyl)-2'-deoxy-, (E)-"", 'BV-dUrd', 'Zostex (TN)', 'BRIVUDINE [MI]', 'BRIVUDINE [MART.]', 'BRIVUDINE [WHO-DD]', ""Uridine, 5-(2-bromovinyl)-2'-deoxy-, (E)-"", 'Lopac0_000175', 'SCHEMBL99350', 'CHEMBL31634', 'SCHEMBL141408', '(E)-5-(2-Bromovinyl)-dUrd', 'DTXCID8025755', 'ODZBBRURCPAEIQ-PIXDULNESA-N', 'Tox21_111213', 'BDBM50366681', 's5009', 'UA-618', 'ZB0745', ""e-5-(2-bromovinyl)-2'-deoxyuridine"", 'AKOS015833980', 'CCG-204270', 'CS-6292', 'DB03312', 'LP00175', 'SDCCGSBI-0050163.P002', 'NCGC00093656-02', '5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', '5-[(E)-2-bromovinyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'AS-35234', 'BP-58637', 'HY-13578', ""5-[(E)-2-bromoethenyl]-2'-deoxyuridine"", 'CAS-69304-47-8', 'A-176', 'B3404', 'EU-0100175', 'NS00001237', 'B 9647', 'D07249', ""5-((E)-2-BROMOVINYL)-2'-DEOXYURIDINE"", 'EN300-7413261', 'Q904107', 'SR-01000075726', 'J-700153', 'SR-01000075726-1', 'Bromovinyldeoxyuridine; 5-[(E)-2-Bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione', 'Brivudine', 'Brivudine', '69304-47-8']"	332.000784	1.28797	negative	mcedrug	pluskal_fda_drugs_5005_E8_id
WKPWGQKGSOKKOO-RSFHAFMBSA-N	WKPWGQKGSOKKOO	COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(C)=O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2	COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	MAYTANSINE	['MAYTANSINE', 'Maitansine', 'Maitansina', 'Maytansine [USAN]', 'Maitansinum', 'NSC-153858', '35846-53-8', 'NSC 153858', 'Maitansine [INN]', 'Maytansin', 'CHEBI:6701', 'Maytansine (USAN)', 'N-Acetyl-N-methyl-L-alanine(1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*))-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethy-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.1(sup 10,14).0(sup 3,5))hexacosa-10,12,14(26),16,18-pentaen-6-yl ester', '14083FR882', 'NSC153858', '(3beta,4beta,5beta,10beta,11e,13e)-Maytansine', 'Maitansinum [INN-Latin]', 'Maitansina [INN-Spanish]', 'EINECS 252-754-7', 'BRN 5417399', 'UNII-14083FR882', 'L-Alanine, N-acetyl-N-methyl-, 11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.110,14.03,5)hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, (1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*))-', 'MAYTANSINE [MI]', 'SCHEMBL61357', 'CHEMBL292702', 'DTXSID00879995', 'BDBM50480257', 'LMPK04000017', '(4beta,5beta,11E,13E)-maytansine', 'HY-13674', 'CS-0007711', 'NS00057900', 'D04864', 'Q6720157', '3GT', 'MAYTANSINE', 'Maytansine', '35846-53-8']	691.287172	2.6366700000000014	both	mcedrug	pluskal_fda_drugs_5005_E8_id
KMZQAVXSMUKBPD-DJWKRKHSSA-N	KMZQAVXSMUKBPD	O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1	O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1	lafutidine	['lafutidine', '118288-08-7', '206449-93-6', 'FRG-8813', 'rac Lafutidine', 'Lafutidine [INN]', '(Z)-Lafutidine', 'Lafutidine [JAN]', 'Lafutidine free base', 'Lafutidine [MART.]', 'Lafutidine [WHO-DD]', 'Lafutidine, (+/-)-', '(Z)-2-((FURAN-2-YLMETHYL)SULFINYL)-N-(4-((4-(PIPERIDIN-1-YLMETHYL)PYRIDIN-2-YL)OXY)BUT-2-EN-1-YL)ACETAMIDE', 'Acetamide, 2-[(2-furanylmethyl)sulfinyl]-N-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-', '49S4O7ADLC', 'DTXSID0046434', '118288-08-7 (free base)', '2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]acetamide', 'UNII-49S4O7ADLC', 'DTXCID8026434', 'Protecadin', '(+/-)-2-(Furfurylsulfinyl)-N-((Z)-4-((4-(piperidinomethyl)-2-pyridyl)oxy)-2-butenyl) acetamide', 'CAS-118288-08-7', 'FRG 8813', 'Stogar', 'Protecadin (TN)', 'NCGC00164550-01', 'N-(4-(4-Piperidinylmethyl)pyridyl-2-oxy)butenyl-2-(furfurylsulfinyl)acetamide', 'starbld0049801', 'Lafutidine (JP17/INN)', 'MLS006011259', 'SCHEMBL362540', 'CHEMBL1742461', 'Lafutidine, >=98% (HPLC)', 'CHEBI:31759', 'Lafutidine [INN:JAN:WHO-DD]', 'HMS3884D03', 'HY-B0160', 'Tox21_112179', 's2065', 'AKOS005146275', 'Tox21_112179_1', 'CCG-269024', 'CS-1992', 'DB12770', '(+-)-2-(Furfurylsulfinyl)-N-(4-(4-(piperidinomethyl)-2-pyridyl)oxy-(Z)-2-butenyl)acetamide', 'NCGC00263530-01', '(+-)-2-(Furfurylsulfinyl)-N-((Z)-4-((4-(piperidinomethyl)-2-pyridyl)oxy)-2-butenyl) acetamide', 'AC-23354', 'Acetamide, 2-((2-furanylmethyl)sulfinyl)-N-(4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-butenyl)-, (Z)-', 'SMR002529578', 'L0341', 'NS00068025', 'SW219706-1', 'D01131', 'F77861', 'AB01565815_02', 'L001355', 'Q582556', 'J-521629', 'F0001-2391', 'lafutidine', 'Lafutidine', '118288-08-7']	431.187877	2.08877	positive	mcedrug	pluskal_fda_drugs_5005_E9_id
FIVSJYGQAIEMOC-ZGNKEGEESA-N	FIVSJYGQAIEMOC	CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	Rolapitant	['Rolapitant', '552292-08-7', 'Sch 619734', 'Rolapitant free base', 'Varubi', 'UNII-NLE429IZUC', 'NLE429IZUC', 'Varuby', 'SCH-619734', 'Rolapitant [USAN:INN]', '(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one', 'CHEBI:90908', 'DTXSID90203740', '5552292-08-7 (free base)', 'Varubi (TN)', '8-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4,5)decan-2-one', '(5S,8S)-8-(((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4.5)decan-2-one', '(5S,8S)-8-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one', '(5S,8S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-8-phenyl-1,7-diazaspiro[4.5]decan-2-one', '1,7-DIAZASPIRO(4.5)DECAN-2-ONE, 8-(((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)METHYL)-8-PHENYL-, (5S,8S)-', 'Rolapitant [INN]', 'rolapitantum', '(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one', 'brand name: Varubi', 'ROLAPITANT [MI]', 'Rolapitant (USAN/INN)', 'ROLAPITANT [USAN]', 'Rolapitant(sch619734)', 'ROLAPITANT [WHO-DD]', 'SCHEMBL354305', 'GTPL5749', 'CHEMBL3707331', 'A04AD14', 'DTXCID20126231', 'FIVSJYGQAIEMOC-ZGNKEGEESA-N', 'BCP09609', 'EX-A1288', 'MFCD23105917', 's5476', 'AKOS030234023', 'CCG-269691', 'CS-6387', 'DB09291', 'AC-30924', 'HY-14751', 'MS-29288', 'SCH619734 SCH-619734', 'NS00069291', 'D10742', 'EN300-18166845', 'bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one', 'Rolapitant', 'Rolapitant', '552292-08-7']	500.189847	5.510660000000005	both	mcedrug	pluskal_fda_drugs_5005_E9_id
WXNXCEHXYPACJF-UHFFFAOYSA-N	WXNXCEHXYPACJF	CC(=O)NC(CC(C)C)C(=O)O	CC(=O)NC(CC(C)C)C(=O)O	N-Acetyl-DL-leucine	['N-Acetyl-DL-leucine', 'Acetylleucine', '99-15-0', 'Ac-DL-Leu-OH', '2-acetamido-4-methylpentanoic acid', 'Tanganil', 'N-Acetyl-D,L-leucine', 'Acetyl-DL-leucine', 'Acetylleucine [INN]', '(R,S)-N-Acetylleucin', 'Acetylleucine, dl-', 'L-Leucine, N-acetyl-', 'DL-Leucine, N-acetyl-', 'NSC-122020', 'K76S41V71X', 'MFCD00026498', 'Acetylleucine (INN)', 'NSC-758152', 'Acetileucina', 'Acetylleucinum', 'Acetileucina [Spanish]', 'Acetylleucinum [Latin]', 'SR-01000391875', 'UNII-K76S41V71X', 'NSC-206316', 'Acetyl DL-leucine', 'N-Acetylleucine #', 'Tanganil (TN)', 'EINECS 202-734-9', 'RP 7452', 'N-Acetyl-D-leucine??', 'ACETYLLEUCINE [MI]', 'Leucine, N-acetyl-, DL-', 'Oprea1_806534', 'MLS002207045', 'ACETYLLEUCINE [MART.]', 'SCHEMBL282371', 'ACETYLLEUCINE [WHO-DD]', 'CHEMBL1875805', 'DTXSID40859594', 'CHEBI:166830', 'HMS1607L21', 'HY-B1442', 'NSC122020', 'NSC203436', 'NSC206311', 'NSC206316', 'AKOS000132161', 'AKOS016039425', 'CS-4647', 'DB13226', 'FD20065', 'NSC 122020', 'NSC 758152', 'NSC-203436', 'NSC-206311', 'AC-24095', 'AS-14331', 'SMR001306703', 'SY008073', 'SY013106', 'SY062212', 'A0097', 'AM20120403', 'EU-0067605', 'FT-0602607', 'FT-0624387', 'FT-0629837', 'NS00126509', 'D07350', 'EN300-297596', 'M03064', 'Q-100915', 'Q2823840', 'SR-01000391875-1', 'SR-01000391875-2', 'SR-01000391875-3', 'Z56755951', 'F0777-0821', 'N-Acetyl-DL-leucine', 'Acetylleucine', '99-15-0']	173.105193	0.6218000000000001	missing	mcedrug	pluskal_fda_drugs_5005_E9_id
GNBHRKFJIUUOQI-UHFFFAOYSA-N	GNBHRKFJIUUOQI	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2ccccc12	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2ccccc12	fluorescein	"['fluorescein', '2321-07-5', 'Solvent Yellow 94', 'Resorcinolphthalein', 'Fluoresceine', 'Yellow fluorescein', ""3',6'-Dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", '3,6-Fluorandiol', 'Japan Yellow 201', 'D and C Yellow No. 7', 'C.I. Solvent Yellow 94', 'D&C Yellow No. 7', ""3',6'-Dihydroxyfluoran"", 'Fluoreszein', 'Fluorescein acid', 'Soap Yellow F', 'Hidacid fluorescein', 'Fluorescein Red', 'D+C Yellow No. 7', '11712 Yellow', 'CHEBI:31624', 'Japan Yellow No. 201', 'Zlut kysela 73', 'Resorcinol phthalein', 'D & C Yellow no. 7', '9-(o-Carboxyphenyl)-6-hydroxy-3-isoxanthenone', '9-(o-Carboxyphenyl)-6-hydroxy-3H-xanthen-3-one', ""Fluoran, 3',6'-dihydroxy-"", 'Fluorescein (free acid)', 'Dihydroxyfluorane', ""3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one"", 'TPY09G7XIR', 'Diresorcinolphthalein', 'C.I. 45350:1', 'NSC 667256', 'CCRIS 7076', 'DTXSID0038887', ""3',6'-Fluorandiol"", 'HSDB 2128', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-"", 'CI 45350:1', 'EINECS 219-031-8', 'UNII-TPY09G7XIR', 'MFCD00005050', 'NSC-667256', 'NSC-759114', '3H-Xanthen-3-one, 9-(o-carboxyphenyl)-6-hydroxy-', 'BRN 0094324', 'CHEMBL1057', 'Ki201', 'DTXCID8018887', ""3,6-Dihydroxyspiro(xanthene-9,3'-phthalide)"", ""3',6'-Dihydroxyspiro(isobenzofuran-1(3H),9'(9H)-xanthen)-3-one"", 'NSC667256', 'Benzoic acid, o-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-', 'Benzoic acid, 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-', 'NCGC00161643-03', 'D & C YELLOW NO. 7 K7133', ""3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one"", 'FLUORESCEIN (II)', 'FLUORESCEIN [II]', ""3',6'-Dihydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-"", 'EC 219-031-8', 'FLUORESCEIN (MART.)', 'FLUORESCEIN [MART.]', 'FLUORESCEIN (USP-RS)', 'FLUORESCEIN [USP-RS]', '5-19-06-00456 (Beilstein Handbook Reference)', 'Fluorescein (USP:BAN:JAN)', 'Fluorescein [USP:BAN:JAN]', 'FLUORESCEIN (EP MONOGRAPH)', 'FLUORESCEIN [EP MONOGRAPH]', 'FLUORESCEIN (USP MONOGRAPH)', 'FLUORESCEIN [USP MONOGRAPH]', 'CAS-2321-07-5', ""3,6-Dihydroxyspiro[xanthene-9,3'-phthalide]"", 'C20H12O5', 'Zlut kysela 73 [Czech]', 'Fluoresceina', 'Diofluor', ""3',6'-dihydroxy-3H-spiro(2-benzofuran-1,9'-xanthen)-3-one"", 'fluorescein lactone', 'Fluorescite (TN)', 'D&C yellow No 7', 'Fluorescite (Salt/Mix)', ""3',6' dihydroxyfluoran"", 'Fluorescein (JAN/USP)', 'FLUORESCEIN [MI]', ""3',4'-Dehydroxyfluoran"", 'FLUORESCEIN [JAN]', ""3',6'-Dihydroxyfluorane"", 'fluorescein (lactone form)', 'FLUORESCEIN [HSDB]', 'Epitope ID:137337', 'UPCMLD-DP087', 'YELLOW 7 [INCI]', 'FLUORESCEIN [VANDF]', 'SCHEMBL16533', 'FLUORESCEIN [WHO-DD]', '2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)benzoic acid', 'KI201 [INCI]', 'UPCMLD-DP087:001', 'ACID YELLOW 73 [INCI]', 'GNBHRKFJIUUOQI-UHFFFAOYSA-', 'C.I. 45350 (free acid)', 'Fluorescein (Solvent Yellow 94)', 'C.I. 45350 (Salt/Mix)', 'HMS2093F21', 'HMS3744C17', 'MOLI001003', 'Pharmakon1600-01505396', 'AMY22388', 'HY-D0251', 'Tox21_113500', 'Tox21_303508', 'BDBM50237588', 'C.I. Acid Yellow 73 (Salt/Mix)', 'NSC759114', 's5488', ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,3'6'-dihydroxy-"", 'AKOS015903296', 'CCG-213417', 'CS-7537', 'DB00693', 'C.I. 45350A', 'Fluorescein, for fluorescence, free acid', 'NCGC00161643-01', 'NCGC00161643-02', 'NCGC00257491-01', 'BP-31220', 'SY012645', 'SBI-0206827.P001', 'F0095', 'Fluorescein (free acid), Dye content 95 %', 'FT-0668579', 'NS00004148', 'D01261', 'D70685', 'EN300-702817', 'AB00643381_02', 'Q410922', 'SR-05000001696', 'SR-05000001696-1', 'W-107417', 'BRD-K21913543-001-01-6', 'Benzoic acid, 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-,', 'Benzoic acid, o-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-,', ""3',6'-dihydroxyspiro[isobenzofuran-3,9'-xanthene]-1-one"", 'E89FA0B4-4844-46A2-AF9B-29ECA50E5599', 'Fluorescein, European Pharmacopoeia (EP) Reference Standard', 'O-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID', ""3',6'-Dihydroxyspiro(isobenzofuran-1(3H), 9'(9H)-xanthen)-3-one"", 'Fluorescein, United States Pharmacopeia (USP) Reference Standard', '11712 YELLOW9-(O-CARBOXYPHENYL)-6-HYDROXY-3H-XANTHEN-3-ONE', ""spiro(isobenzofuran-1(3H),9'-(9H)xanthen-3-one, 3',6'-Dihydroxy-"", 'Fluorescein Low Range DNA standard, fluorescein-labeled marker for DNA electrophoresis', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylicacid, 3',6'-dihydroxy-3-oxo-"", 'InChI=1/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H', 'fluorescein', 'Fluorescein', '2321-07-5']"	332.068473	1.59732	both	mcedrug	pluskal_fda_drugs_5005_E9_id
YPQLFJODEKMJEF-UHFFFAOYSA-N	YPQLFJODEKMJEF	CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1	CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1	Hydroxyflutamide	"['Hydroxyflutamide', '52806-53-8', '2-hydroxyflutamide', 'Hydroxyniphtholide', '2-Hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide', 'hydroxy-flutamide', 'Hydroxy Flutamide', '2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide', 'Sch 16423', '2-Hydroxy-flutamide', '2-Hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)-phenyl)propanamide', '.alpha.-hydroxyflutamide', 'MFCD00563126', 'CHEMBL491', 'Propanamide, 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-', '31D90UKP5Y', 'DTXSID8033562', 'OH-flutamide', 'Propanamide, 2-hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)-', 'HFT', 'DTXCID6013562', 'Liproca Depot', '2-Hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (2-Hydroxyflutamide)', 'SMR001227196', 'CAS-52806-53-8', 'UNII-31D90UKP5Y', '2-Hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide; 2-Hydroxyflutamide', '2-hydroxy Flutamide', '2ax6', ""alpha,alpha,alpha-Trifluoro-2-methyl-4'-nitro-m-lactotoluidide"", '2-HOF', 'cid_91649', 'MLS001061267', 'MLS006011954', 'BIDD:ER0519', 'GTPL2862', 'SCHEMBL3079778', 'SCHEMBL19117358', 'BDBM35909', 'HMS3039A05', 'BCP12495', 'Hydroxyflutamide, >=98% (HPLC)', 'Tox21_201204', 'Tox21_303659', 'Hydroxyflutamide (Hydroxyniphtholide)', 'AKOS007930906', 'CS-W013988', 'HY-W013272', 'SB17029', 'NCGC00091014-01', 'NCGC00091014-02', 'NCGC00091014-03', 'NCGC00091014-04', 'NCGC00091014-06', 'NCGC00257382-01', 'NCGC00258756-01', 'BS-17460', 'SY234851', 'A1728', 'FT-0627147', 'H1600', 'NS00008047', 'A21118', 'EN300-127735', 'Q15633976', ""2-Hydroxy-4'-nitro-3'-(trifluoromethyl)isobutyranilide"", 'Z1603855929', '2-Hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propionamide', '2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-phenyl)-propionamide (hydroxy flutamide)', '2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-phenyl)-propionamide(Hydroxyflutamide)', '2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL)PROPANAMIDE; HYDROXYNIPHTHOLIDE', 'Hydroxyflutamide', 'Hydroxyflutamide', '52806-53-8']"	292.067091	1.50707	negative	mcedrug	pluskal_fda_drugs_5005_E9_id
LOMMPXLFBTZENJ-ZACQAIPSSA-N	LOMMPXLFBTZENJ	CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)C(F)C(F)C2O	CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)[C@@H](F)[C@@H](F)[C@H]2O	Belzutifan	['Belzutifan', '1672668-24-4', 'PT2977', 'Welireg', 'MK-6482', 'MK6482', 'PT-2977', '3-(((1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl)oxy)-5-fluorobenzonitrile', 'Belzutifan [INN]', 'Belzutifan [USAN]', '7K28NB895L', 'UNII-7K28NB895L', 'Pt 2977', '3-[[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile', '3-((1S,2S,3R)-2,3-Difluoro-1-hydroxy-7-methylsulfonylindan-4-yl)oxy-5-fluoro-benzonitrile', '3-{[(1s,2s,3r)-2,3-Difluoro-1-Hydroxy-7-(Methylsulfonyl)-2,3-Dihydro-1h-Inden-4-Yl]oxy}-5-Fluorobenzonitrile', 'Benzonitrile, 3-(((1S,2S,3R)-2,3-difluoro-2,3-dihydro-1-hydroxy-7-(methylsulfonyl)-1H-inden-4-yl)oxy)-5-fluoro-', 'compound 2 (PMID: 31282155)', 'compound 2 [PMID: 31282155]', '3-(((1S,2S,3R)-2,3-DIFLUORO-1-HYDROXY-7-(METHANESULFONYL)-2,3-DIHYDRO-1H-INDEN-4-YL)OXY)-5-FLUOROBENZONITRILE', 'Belzutifan [USAN:INN]', 'BELZUTIFAN [WHO-DD]', 'BELZUTIFAN [ORANGE BOOK]', 'CHEMBL4585668', 'HIF-2alpha Inhibitor PT2977', 'SCHEMBL16560918', 'GTPL11251', 'PT 2977 [WHO-DD]', 'BDBM373040', 'DTXSID201334517', 'EX-A4441', 'US9896418, Compound 289', 'XRC66824', 'NSC825217', 'WHO 11196', 'AKOS040742518', 'AT14994', 'Belzutifan (PT2977, MK-6482)', 'MK 6482', 'NSC-825217', 'MK-6482; PT2977', 'AC-35183', 'MS-26288', 'HY-125840', 'CS-0101119', 'A935088', 'Q27456641', '3-((1S,2S,3R)-2,3-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yloxy)-5-fluorobenzonitrile', '72Q', 'Belzutifan', 'Belzutifan', '1672668-24-4']	383.043914	2.0919200000000004	negative	mcedrug	pluskal_fda_drugs_5005_E9_id
GJJFMKBJSRMPLA-HIFRSBDPSA-N	GJJFMKBJSRMPLA	CCN(CC)C(=O)C1(c2ccccc2)CC1CN	CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN	Milnacipran	['Milnacipran', '92623-85-3', 'Dextromilnacipran', 'Milnacipranum [Latin]', 'Toledomin', 'Milnacipranum', 'Milnace', '96847-55-1', 'Milnacipran [INN]', 'Ixel', 'Impulsor', 'UNII-G56VK1HF36', 'G56VK1HF36', '(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide', 'F 2207', 'ES1O38J3C4', 'DTXSID3048287', 'F2696', 'Milnacipran (INN)', '(+-)-Milnacipran', 'Milnacipranum (Latin)', 'MILNACIPRAN PIERRE FABRE MEDICAMENT', '(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide', '(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropane-1-carboxamide', '(1RS,2SR)-2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYLCYCLOPROPANECARBOXAMIDE', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-,(1R,2S)-rel-', '(-)-milnacipran', 'CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1R,2S)-REL-', 'Milnacipran [INN:BAN]', 'F2207', 'UNII-ES1O38J3C4', 'MILNACIPRAN [MI]', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, cis-(+-)-', 'MILNACIPRAN [VANDF]', 'SCHEMBL8099', 'MILNACIPRAN [WHO-DD]', '(1R,2S)-MILNACIPRAN', 'MILNACIPRAN [EMA EPAR]', 'CHEMBL252923', 'DTXCID8028262', 'BDBM86420', 'CHEBI:94468', 'N06AX17', 'DTXSID601025164', 'HY-B0168', '(+-)-cis-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide', 'NCGC00165825-01', 'HY-14794', 'CAS_92623-85-3', 'CS-0003566', 'NS00005402', 'C16729', 'D08222', 'F-2696', 'AB00640027_06', 'EN300-18531191', 'Q421058', 'CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1R,2S)-', 'CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1R-CIS)-', 'F0F', 'Milnacipran (hydrochloride)', '101152-94-7', 'Milnacipran', 'Milnacipran (hydrochloride)', '101152-94-7']	246.173213	1.7166899999999998	positive	mcedrug	pluskal_fda_drugs_5005_E9_id
HJYYPODYNSCCOU-ODRIEIDWSA-N	HJYYPODYNSCCOU	COC1C=COC2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	RIFAMYCIN	['RIFAMYCIN', 'Rifamycin SV', 'Rifocin', 'Rifamicine SV', 'Rifomycin SV', 'Rifamicina', 'Rifamycine', 'Rifamycinum', 'Rifocyn', '6998-60-3', 'UNII-DU69T8ZZPA', 'Rifamycine [INN-French]', 'Rifamycinum [INN-Latin]', 'DU69T8ZZPA', 'Rifamicina [INN-Spanish]', 'EINECS 230-273-3', 'Aemcolo', 'CB-01-11', 'M-14', 'CHEBI:29673', 'DTXSID1032014', '6998-60-3 (free acid)', '15105-92-7', 'Rifamycin SV, an antibiotic produced by certain strains of Streptomyces mediterranei, or the same substance produced by any other means', 'Rifamycine (INN-French)', 'Rifamycinum (INN-Latin)', 'Rifamicina (INN-Spanish)', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate', 'RIFOMYCIN', 'RIFAMYCIN SV (EP IMPURITY)', 'RIFAMYCIN SV [EP IMPURITY]', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate', '5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione 21-acetate', 'RIFAXIMIN IMPURITY C (EP IMPURITY)', 'RIFAXIMIN IMPURITY C [EP IMPURITY]', 'Tuborin', 'rifamycin-sv', 'NSC133100', 'Rifamycin [USAN:INN:BAN:DCF]', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca(1,11,13)trienoimino)naphtho(2,1-b)furan-21-yl acetate', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', 'RIFAMYCIN [INN]', 'Rifamycin (USAN/INN)', 'RIFAMYCIN [USAN]', 'RIFAMYCIN SV [MI]', 'RIFAMYCIN [WHO-DD]', '5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2-H)-dione, 21-acetate', 'SCHEMBL151824', 'CHEMBL437765', 'GTPL4570', 'DTXCID9012014', 'CHEBI:26580', 'HY-B1907A', 'A07AA13', 'D06AX15', 'J04AB03', 'S02AA12', 'HJYYPODYNSCCOU-ODRIEIDWSA-N', '(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl acetate', 'BDBM50391000', 'LMPK05000005', 'AKOS024281286', 'DB11753', 'CS-0092130', 'D02549', 'SR-01000872597', 'SR-01000872597-1', '(pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl) acetate', 'Q26270990', '(7S,11S,13S,17S,18S,12R,14R,15R,16R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7 ,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1<4, 7>.0<5,28>]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate', '2,7-(Epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,11(2H)-dione, 21-(acetyloxy)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, (2S,16S,17S,18R,19R,20R,21S,22R,23S)-', 'Rifamycin (sodium)', '14897-39-3', 'RIFAMYCIN', 'Rifamycin (sodium)', '14897-39-3']	697.309826	1.98603	missing	mcedrug	pluskal_fda_drugs_5005_E9_id
WDSCBUNMANHPFH-UHFFFAOYSA-N	WDSCBUNMANHPFH	CC(=O)NCCCCCC(=O)O	CC(=O)NCCCCCC(=O)O	6-Acetamidohexanoic acid	['6-Acetamidohexanoic acid', 'acexamic acid', '57-08-9', '6-(Acetylamino)hexanoic acid', '6-Acetamidocaproic acid', 'Hexanoic acid, 6-(acetylamino)-', 'Acetaminocaproic acid', 'Plastenan', 'Acide acexamique', 'Acemin', 'AEAH (base)', 'CY 153', 'N-Acetyl-6-aminohexanoic acid', 'N-Acetyl-.epsilon.-aminocaproic acid', 'HEXANOIC ACID, 6-ACETAMIDO-', 'NSC 12945', '6-Acetamidohexanoicacid', '.epsilon.-Acetamidocaproic acid', '7IC4BO7D3R', 'DTXSID1045879', 'MFCD00004424', 'NSC-12945', 'Acexamic Acid;6-Acetamidocaproic acid', 'Acexamic acid (INN)', 'NCGC00094990-01', 'epsilon-Acetamidocaproic acid', 'ACEXAMIC ACID [INN]', 'DTXCID9025879', '6-Acetamidohexansaeure', '6-Acetylaminohexansaeure', 'Acido acexamico', '6-Acetymidohexanoic acid', 'Acidum acexamicum', 'CAS-57-08-9', 'Acide acexamique [INN-French]', 'Acido acexamico [INN-Spanish]', 'Acidum acexamicum [INN-Latin]', '6-Acetylaminocaproic acid', 'EINECS 200-310-8', '6-Acetamino hexanoic acid', 'UNII-7IC4BO7D3R', 'acexamic-acid', 'Acexamic acid [INN:BAN:DCF]', 'acetamidocaproic acid', 'Spectrum_001280', '6-Acetaminocaproic acid', 'Spectrum2_000853', 'Spectrum3_000949', 'Spectrum4_001062', 'Spectrum5_001172', '6-acetamido hexanoic acid', '6-Acetylaminohexanoic acid', 'WLN: QV5MV1', 'SCHEMBL24435', 'KBioGR_001384', 'KBioSS_001760', 'MLS002207271', 'DivK1c_000473', 'SPECTRUM1503045', 'SPBio_000865', 'ACEXAMIC ACID [MART.]', 'ACEXAMIC ACID [WHO-DD]', '6-Acetamidohexanoic acid, 99%', 'CHEMBL2105922', 'SCHEMBL23928814', 'epsilon-N-acetylaminocaproic acid', 'HMS501H15', 'KBio1_000473', 'KBio2_001760', 'KBio2_004328', 'KBio2_006896', 'KBio3_002018', 'CHEBI:134808', 'NINDS_000473', 'HMS1922A17', 'Pharmakon1600-01503045', 'HY-B1259', 'NSC12945', 'ACETAMIDOCAPROIC ACID [INCI]', 'Tox21_111377', 'CCG-40313', 'CY-153', 'NSC758219', 's4534', 'AKOS000263977', 'Tox21_111377_1', 'CS-4812', 'NSC-758219', 'SB67369', 'IDI1_000473', 'NCGC00094990-02', 'NCGC00094990-04', 'SMR000059014', 'SBI-0051755.P002', '.EPSILON.-ACETAMIDOCAPROIC ACID [MI]', 'EU-0033936', 'NS00033640', 'EN300-17308', 'D07074', 'D83405', 'AB00052304_02', 'SR-01000872742', 'Q4727167', 'SR-01000872742-1', 'W-105488', 'Z56914861', '6-Acetamidohexanoic acid', '6-Acetamidohexanoic acid', '57-08-9']	173.105193	0.7674999999999998	both	mcedrug	pluskal_fda_drugs_5005_E10_id
HUNGUWOZPQBXGX-UHFFFAOYSA-N	HUNGUWOZPQBXGX	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	KX2-391	['KX2-391', 'Tirbanibulin', '897016-82-9', 'KX-01', 'Klisyri', 'N-benzyl-2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetamide', 'KX-2-391', 'KX01', 'KX-2391', 'KX2391', 'UNII-4V9848RS5G', 'Tirbanibulin [USAN]', '4V9848RS5G', 'KX 01', 'CHEMBL571546', '2-Pyridineacetamide, 5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-n-(phenylmethyl)-', 'KX2-391;KX-01', 'KX 2-391', 'N-benzyl-2-(5-{4-[2-(morpholin-4-yl)ethoxy]phenyl}pyridin-2-yl)acetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide', 'N-BENZYL-2-(5-(4-(2-MORPHOLIN-4-YLETHOXY)PHENYL)PYRIDIN-2-YL)ACETAMIDE', 'tirbanibulina', 'tirbanibuline', 'tirbanibulinum', 'C26H29N3O3', 'Tirbanibulin (USAN/INN)', 'TIRBANIBULIN [INN]', 'KX2-391 (Tirbanibulin)', 'Tirbanibulin (KX2-391)', 'MLS006011272', 'SCHEMBL153779', 'TIRBANIBULIN [WHO-DD]', 'GTPL7957', 'DTXSID30237862', 'HUNGUWOZPQBXGX-UHFFFAOYSA-N', 'HMS3656J15', 'HMS3673E15', 'TIRBANIBULIN [ORANGE BOOK]', 'BCP02845', 'EX-A2434', 'XKB01682', 'BDBM50303801', 'NSC756643', 'NSC800779', 's2700', 'WHO 10864', 'AKOS027276392', 'BCP9000828', 'CCG-264983', 'CS-0248', 'DB06137', 'KX2-391; KX-01', 'NSC-756643', 'NSC-800779', 'SB16619', 'NCGC00346644-01', 'NCGC00346644-05', 'AC-35458', 'AS-73245', 'HY-10340', 'SMR004703022', 'NS00072513', 'SW219670-1', 'C77028', 'D11691', 'A915990', 'EN300-19855457', 'BRD-K29968218-001-01-6', 'Q27888424', '2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-(5-(4-(2-morpholinoethoxyl)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-N-(phenylmethyl)acetamide', '2-Pyridineacetamide,5-[4-[2-(4-morpholinyl)ethoxy]phenyl]-N-(phenylmethyl)-', 'DN0', 'KX2-391', 'Tirbanibulin', '897016-82-9']	431.220892	2.36665	positive	mcedrug	pluskal_fda_drugs_5005_E10_id
KCXVZYZYPLLWCC-UHFFFAOYSA-N	KCXVZYZYPLLWCC	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	EDTA	"['EDTA', 'Edetic acid', 'Ethylenediaminetetraacetic acid', '60-00-4', 'Edathamil', 'Sequestrol', 'Versene', 'Havidote', 'Titriplex', 'EDTA acid', 'Versene acid', 'Endrate', 'Cheelox', 'Gluma cleanser', 'Sequestrene aa', 'Sequestric acid', 'Warkeelate acid', 'Komplexon ii', 'Tetrine acid', 'Quastal Special', 'Metaquest A', 'Trilon bw', 'Titriplex II', 'Hamp-ene acid', 'Cheelox BF acid', 'Trilon BS', 'Celon A', 'Celon ATH', 'Chelest 3A', 'Questex 4H', '(Ethylenedinitrilo)tetraacetic acid', 'Chemcolox 340', 'Universne acid', 'EDTA (chelating agent)', 'Dissolvine E', 'Vinkeil 100', 'Nullapon B acid', 'Nullapon bf acid', 'Nervanaid B acid', 'Perma kleer 50 acid', 'Clewat TAA', 'Ethylenedinitrilotetraacetic acid', 'Acide edetique', 'Acido edetico', 'Acidum edeticum', 'Caswell No. 438', 'Versenate', 'ICRF 185', 'Calcium disodium versenate', 'Ethylenebisiminodiacetic acid', ""Ethylenediamine-N,N,N',N'-tetraacetic acid"", 'SEQ 100', 'YD 30', 'Disodium EDTA', 'CCRIS 946', 'Chelaton 3', 'Ethylenebis(iminodiacetic acid)', 'HSDB 809', 'Acide ethylenediaminetetracetique', 'ETHYLENEDIAMINE TETRAACETIC ACID', 'Cheladrate', 'Edetate calcium', 'Edetate disodium', 'Acide edetique [INN-French]', 'Acido edetico [INN-Spanish]', 'Acidum edeticum [INN-Latin]', 'Acetic acid, (ethylenedinitrilo)tetra-', 'EPA Pesticide Chemical Code 039101', 'Ethylenediaminetetraacetate', 'Kyselina ethylendiamintetraoctova', 'Tricon bw', 'Acid, Edetic', 'AI3-17181', 'H4edta', '3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-', ""Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-"", '470462-56-7', 'EINECS 200-449-4', 'UNII-9G34HU7RV0', 'Edetate', 'BRN 1716295', 'Edta disodium', 'Versene-13C4', '9G34HU7RV0', 'Disodium edetate', 'Disodium versene', 'Endrate disodium', 'Sodium versenate', 'Edetic acid disodium salt', 'Kyselina ethylendiamintetraoctova [Czech]', ""Acetic acid, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-"", 'Acide ethylenediaminetetracetique [French]', 'Disodium edetate dihydrate', 'DTXSID6022977', 'Metaquest B', ""N,N'-1,2-Ethanediylbis(N-(carboxymethyl)glycine)"", 'CHEBI:42191', 'ethylene diamine tetraacetic acid', 'Kiresuto B', 'Chelaplex III', 'Diso-Tate', 'Titriplex III', '2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid', 'Chelaton III', ""Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-"", ""N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)"", 'Versene NA', 'Triplex III', 'Disodium versenate', 'Edathamil disodium', 'Trilon BD', 'Versene Na2', 'Disodium sequestrene', 'Disodium tetracemate', 'EDTA disodium salt', 'MFCD00003541', 'EDTA, ion(4-)', 'CHEMBL858', 'Sequestrene sodium 2', '2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid', '{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID', 'Disodium salt of EDTA', 'ethylenediamine tetracetic acid', 'DTXCID902977', 'Perma Kleer Di Crystals', '(ethylenedinitrilo)tetraacetic acid, ion(4-)', 'Calcium disodium versenate (TN)', 'ethylene-diamine tetraacetic acid', ""2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid"", 'EC 200-449-4', ""2,2',2'',2'''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid"", '4-04-00-02449 (Beilstein Handbook Reference)', 'EDT', 'Ethylenediaminetetraacetic acid disodium salt', 'Edetate calcium disodium (USP)', 'Sequestrene Na2', 'Trilon B', 'Selekton B2', 'Disodium ethylenediaminetetraacetate', '(ethane-1,2-diyldinitrilo)tetraacetic acid', 'EDETIC ACID (II)', 'EDETIC ACID [II]', 'Perma kleer 50 crystals disodium salt', 'Disodium (ethylenedinitrilo)tetraacetate', 'Disodium ethylenediaminetetraacetic acid', 'EDETIC ACID (MART.)', 'EDETIC ACID [MART.]', 'Acide edetique (INN-French)', 'Acido edetico (INN-Spanish)', 'Acidum edeticum (INN-Latin)', 'CaEDTA', ""N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine]"", 'CBC 50152966', 'DR-16133', 'Ethylenediaminetetraacetate, disodium salt', 'EDETIC ACID (USP-RS)', 'EDETIC ACID [USP-RS]', 'ANTICOAGULANT ETHYLENEDIAMINE TETRAACETIC ACID', 'Disodium diacid ethylenediaminetetraacetate', ""D'E.d.t.a. disodique"", 'Disodium (ethylenedinitrilo)tetraacetic acid', ""2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate"", 'Disodium dihydrogen ethylenediaminetetraacetate', 'Ethylenediaminetetraacetic acid, disodium salt', 'ANTICOAGULANT ETHYLENEDIAMINE TETRAACETIC ACID (EDTA)', ""Disodium ethylenediamine-N,N,N',N'-tetraacetate"", 'EDETIC ACID (EP MONOGRAPH)', 'EDETIC ACID [EP MONOGRAPH]', 'Disodium dihydrogen(ethylenedinitrilo)tetraacetate', '139-33-3', 'C10H16N2O8', 'NSC2760', 'NCGC00159485-02', '6381-92-6', 'disodium-edta', 'Edetic', 'Edetic acid [INN:BAN:NF]', '((-(bis-carboxymethyl-amino)-ethyl)-carboxymethyl-amino)-acetic acid', '(Ethylenedinitrilo)tetraacetic acid, disodium salt', 'Versenic Acid', 'Acid, Ethylenediaminetetraacetic', '([2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino)-acetic acid', '{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid', '2-([2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino)acetic acid', 'Calcium Disodium Edetate (JAN)', 'ethylenediamine tetra-acetic acid', 'Techrun DO', 'Acid, Ethylenedinitrilotetraacetic', 'EDTA, anhydrous', 'Zonon AO', 'EDTA, free acid', 'EDTA, free base', 'ACETIC ACID, (ETHYLENEDINITRILO)TETRA-, DISODIUM SALT', 'Versene acid (TN)', 'ethylenediaminetetraacetic acid (edta)', 'Caswell No 438', ""Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl))-"", 'Ethylenediamine-tetraacetic acid (EDTA)', 'Acroma DH 700', 'Spectrum_001018', 'Edetic acid (NF/INN)', 'EDTA [VANDF]', 'Spectrum2_000003', 'Spectrum3_000412', 'Spectrum4_000531', 'Spectrum5_000955', 'EDTA [INCI]', 'Edetic acid [BAN:INN]', 'EDETIC ACID [INN]', 'EDTA [MI]', 'EDETIC ACID [HSDB]', 'EDTA, anhydrous ACS grade', 'ethylenediaminetetracetic acid', 'BSPBio_001964', 'Diaminoethanetetra-acetic acid', 'KBioGR_001161', 'KBioSS_001498', 'ethylenediaminetetraacetic-acid', 'MLS001249457', 'BIDD:ER0565', 'DivK1c_000777', 'EDETIC ACID [WHO-DD]', 'SPBio_000005', 'ethylenediamine-tetraacetic acid', 'CHEBI:4735', 'KBio1_000777', 'KBio2_001498', 'KBio2_004066', 'KBio2_006634', 'KBio3_001184', '(Ethylenedintrilo)tetraacetic acid', 'ethylen-ediamine tetra-acetic acid', 'ethylene diamine tetra acetic acid', 'NINDS_000777', '(ethylenedinitrilo) tetraacetic acid', 'CS-B1827', 'HY-Y0682', 'STR08855', 'Tox21_202736', 'BDBM50330325', 'HB5135', 's6350', 'AKOS001574475', ""Glycine, (N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, labeled with carbon-14"", '(ethane-1,2-diyldinitrilo)tetraacetate', 'DB00974', 'CAS-60-00-4', 'IDI1_000777', 'USEPA/OPP Pesticide Code: 039101', 'ETHYLENE BIS (IMINODIACETIC ACID)', 'NCGC00159485-03', 'NCGC00159485-04', 'NCGC00260284-01', '688-55-1', 'AC-10615', 'SMR000058776', 'SBI-0051360.P003', 'E0084', 'Ethylenediaminetetraacetic acid, 2Na (EDTA)', 'Ethylenediaminetetraacetic acid, LR, >=98%', 'FT-0626319', 'FT-0668253', 'FT-0668254', 'NS00003929', 'EN300-71613', 'C00284', 'D00052', ""ethylene-N,N'-biscarboxymethyl-N,N'-diglycine"", 'Ethylenediaminetetraacetic acid, p.a., 98.0%', 'AB00053468_03', 'Ethylenediaminetetraacetic acid, >=98.0% (KT)', 'A832566', ""N,N'-1,2-Ethanediylbis(N-carboxymethyl)-glycine"", ""N,N'-1,2-Ethanediylbis[N-(carboxymethyl)]glycine"", 'N,N-1,2-Ethanediylbis[N-(carboxymethyl)]glycine', 'Q408032', 'SR-01000883946', 'Ethylenediaminetetraacetic Acid Sodium Salt Solution', 'Ethylenediaminetetraacetic acid, Cell Culture Reagent', 'J-610078', 'N, N-1,2-Ethanediylbis(N-(Carboxymethyl)Glycine)', 'SR-01000883946-1', '3,6-Diazooctanedioic Acid, 3,6-bis(Carboxymethyl)-', '37C3C5E7-D921-445F-82D6-FEBF1AE5AEF5', 'Ethylenediaminetetraacetic acid, Electrophoresis Grade', ""Glycine, N, N'-1,2-Ethanediylbis-N-(Carboxymethyl)"", 'Z2588038976', 'Ethylenediaminetetraacetic acid, BioUltra, >=99.0% (KT)', 'Ethylenediaminetetraacetic acid, 99.995% trace metals basis', 'Ethylenediaminetetraacetic acid, SAJ special grade, >=99.0%', 'Ethylenediaminetetraacetic acid, Vetec(TM) reagent grade, 98%', '[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]acetic acid', 'Edetic acid, United States Pharmacopeia (USP) Reference Standard', 'Ethylenediaminetetraacetic acid, ACS reagent, 99.4-100.6%, powder', 'Ethylenediaminetetraacetic acid, purified grade, >=98.5%, powder', 'Ultra pure, anhydrous,  inverted exclamation markY99.5% (titration)', ""2,2'',2'''',2''''''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid"", 'Ethylenediaminetetraacetic acid, BioUltra, anhydrous, >=99% (titration)', ""Glycine, N,N'-1, {2-ethanediylbis[N-(carboxymethyl)-,} disodium salt"", '{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid(EDTA)', '2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid', 'Ethylenediaminetetraacetic acid, anhydrous, free-flowing, Redi-Dri(TM), >=98%', 'Ethylenediamine-N,N,N inverted exclamation mark ,N inverted exclamation mark -tetraacetic Acid-13C4 (|A-labels)', 'Ethylenediaminetetraacetic acid, anhydrous, crystalline, BioReagent, suitable for cell culture', 'Ethylenediaminetetraacetic acid, anhydrous, free-flowing, powder, Redi-Dri(TM), ACS reagent, 99.4-100.6%', 'InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20', 'EDTA', 'Ethylenediaminetetraacetic acid', '60-00-4']"	292.090665	-2.071199999999996	missing	mcedrug	pluskal_fda_drugs_5005_E10_id
HCRKCZRJWPKOAR-JTQLQIEISA-N	HCRKCZRJWPKOAR	CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2	CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2	Brinzolamide	['Brinzolamide', '138890-62-7', 'Azopt', 'AL-4862', 'AL 4862', 'CHEBI:3176', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide', 'DTXSID6045531', 'MFCD08067749', '138890-50-3', 'NSC-760050', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide', '(R)-4-(Ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno(3,2-e)-1,2-thiazine-6-sulfonamide 1,1-dioxide', '2H-Thieno(3,2-e)-1,2-thiazine-6-sulfonamide, 4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-, 1,1-dioxide, (R)-', 'DTXCID4025531', 'AZARGA COMPONENT BRINZOLAMIDE', '9451Z89515', 'SIMBRINZA COMPONENT BRINZOLAMIDE', '(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE', '(R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide', '2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide, 4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-, 1,1-dioxide, (4R)-', 'BRINZOLAMIDE COMPONENT OF AZARGA', 'BRINZOLAMIDE COMPONENT OF SIMBRINZA', 'Brinzolamide [USAN]', 'BRINZOLAMIDE (MART.)', 'BRINZOLAMIDE [MART.]', 'BZ1', 'BRINZOLAMIDE (USP-RS)', 'BRINZOLAMIDE [USP-RS]', 'BRINZOLAMIDE (USP IMPURITY)', 'BRINZOLAMIDE [USP IMPURITY]', 'BRINZOLAMIDE (USP MONOGRAPH)', 'BRINZOLAMIDE [USP MONOGRAPH]', '(4R)-4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide', 'Brinzolamide (BRZ)', 'Azopt (TN)', 'brinzolamidum', 'Brinzolamida', 'Brinzolamide (JAN/USP/INN)', '3znc', 'NCGC00016979-01', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno(3,2-e)(1,2)thiazine-6-sulfonamide 1,1-dioxide', 'Brinzolamide [USAN:USP:INN:BAN]', 'UNII-9451Z89515', '(R)-4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno(3,2-e)-1,2-thiazine-6-sulfonamide', 'Brinzolamide- Bio-X', 'CAS-138890-62-7', 'Prestwick0_000365', 'Prestwick1_000365', 'Prestwick2_000365', 'Prestwick3_000365', 'BRINZOLAMIDE [MI]', 'BRINZOLAMIDE [INN]', 'BRINZOLAMIDE [JAN]', 'BRINZOLAMIDE [VANDF]', 'SCHEMBL24636', 'BSPBio_000489', 'MLS002153787', 'BIDD:GT0039', 'BRINZOLAMIDE [WHO-DD]', 'SPBio_002410', 'AMY372', 'BPBio1_000539', 'CHEMBL220491', 'GTPL6797', 'BRINZOLAMIDE [EMA EPAR]', 'BDBM10885', 'Brinzolamide, >=98% (HPLC)', 'S01EC04', 'HCRKCZRJWPKOAR-JTQLQIEISA-N', 'BRINZOLAMIDE [ORANGE BOOK]', 'HMS1569I11', 'HMS2096I11', 'HMS2234K06', 'HMS3713I11', 'HMS3885I11', 'BCP22330', 'HY-B0588', 'Tox21_110722', 'AL4862', 's3178', 'AKOS005145708', 'Tox21_110722_1', 'AC-5277', 'CCG-220365', 'CCG-222516', 'DB01194', 'NSC 760050', 'NCGC00179542-03', 'NCGC00179542-09', 'NCGC00179542-10', 'AS-35084', 'BB164262', 'SMR001233169', 'AB00513824', 'B4258', 'NS00009895', 'SW197152-3', 'C07760', 'D00652', 'AB00513824_06', 'EN300-7404820', 'Q411517', 'SR-01000838832', 'Q-200751', 'SR-01000838832-2', 'BRD-K74913225-001-03-3', 'Brinzolamide, United States Pharmacopeia (USP) Reference Standard', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1,2]thiazine-6-sulfonamide', '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide', '(4r)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide-1,1-dioxide', '(4R)-4-ethylamino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e]thiazine-6-sulfonamide', '(5R)-5-ethylamino-3-(3-methoxypropyl)-2,2-dioxo-2,9-dithia-3-azabicyclo[4.3.0]nona-1(6)7-diene-8-sulfonamide', '(5R)-5-Ethylamino-3-(3-methoxypropyl)-2,2-dioxo-2?6,9-dithia-3-azabicyclo[4.3.0]nona-7,10-diene-8-sulfonamide', '(R)- 4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide', '(R)-3,4-Dihydro-4-ethylamino-2-(3-methoxypropyl)-2H-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide', '(R)-4-(Ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno(3,2,e)-1,2-thiazine-6-sulfonamide  1,1-dioxide', 'Brinzolamide', 'Brinzolamide', '138890-62-7']	383.064334	-0.1838299999999985	both	mcedrug	pluskal_fda_drugs_5005_E10_id
ONIQOQHATWINJY-UHFFFAOYSA-N	ONIQOQHATWINJY	COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC	COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC	Cabozantinib	"['Cabozantinib', '849217-68-1', 'XL184', 'Cometriq', 'XL-184', 'XL 184', 'BMS-907351', 'XL-184 free base', 'BMS 907351', 'Cabozantinib (XL184, BMS-907351)', 'CHEBI:72317', 'XL184 cpd', 'UNII-1C39JW444G', 'Cabozantinib [USAN]', '1C39JW444G', 'BMS-907351 FREE BASE', 'DTXSID10233968', 'MFCD20926324', ""n-(4-((6,7-dimethoxy-4-quinolinyl)oxy)phenyl)-n'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", 'Cabozantinib (USAN)', ""N'-[4-[(6,7-DIMETHOXY-4-QUINOLINYL)OXY]PHENYL]-N-(4-FLUOROPHENYL)-1,1-CYCLOPROPANEDICARBOXAMIDE"", 'XL-184 (Cabozantinib,BMS907351)', 'Cabometyx (TN)', 'Cometriq (TN)', ""1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""1,1-CYCLOPROPANEDICARBOXAMIDE, N'-(4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N-(4-FLUOROPHENYL)-"", ""1,1-CYCLOPROPANEDICARBOXAMIDE, N-(4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N'-(4-FLUOROPHENYL)-"", ""N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", ""N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib [USAN:INN]', 'cabozantinibum', 'Carbozantinib', ""N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib (free base)', 'CABOZANTINIB [MI]', 'Cabozantinib (XL-184)', 'CABOZANTINIB [INN]', 'CABOZANTINIB [VANDF]', 'CABOZANTINIB [WHO-DD]', 'SCHEMBL360795', 'GTPL5887', 'Cabozantinib (BMS-907351)', 'CHEMBL2105717', 'DTXCID40156459', 'EX-A075', 'L01XE26', 'BCPP000308', 'HMS3654G06', 'XL-184 free base (Cabozantinib)', 'BCP02591', '849217-68-1 (free base)', 'BDBM50021574', 'NSC761068', 'NSC800066', 's1119', 'AKOS025142112', 'BCP9000470', 'CCG-264678', 'CS-0278', 'DB08875', 'NSC-761068', 'NSC-800066', 'SB20062', 'XL-184,Cabozantinib, BMS-907351', 'NCGC00263164-01', 'NCGC00263164-14', 'NCGC00263164-17', 'AC-25082', 'AS-16277', 'HY-13016', ""N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1- dicarboxamide"", 'SY097158', 'NS00020240', 'SW218093-3', 'D10062', 'AB01565831_02', 'Q795057', 'SR-01000941569', 'J-523016', 'SR-01000941569-1', 'BRD-K51544265-001-01-8', ""1,1-Cyclopropanedicarboxamide, N'-(4-((6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4- fluorophenyl)-"", 'cyclopropane-1,1-dicarboxylic acid [4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide(4-fluoro-phenyl)-amide', 'cyclopropane-1,1-dicarboxylic acid[4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide (4-fluoro-phenyl)-amide', ""N-(4-{[6,7-bis(methyloxy)quinolin-4-yl]oxy}phenyl)-N'-(4 fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""N-(4-{[6,7-bis(methyloxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide', 'N-[4-[(6,7-Dimethoxyquinolin-4-yl)oxy]phenyl]-N inverted exclamation mark -(4-fluorophenyl)cyclopropane-1,1-dicarboxamide', ""N1-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib', 'Cabozantinib', '849217-68-1']"	501.169999	2.50152	both	mcedrug	pluskal_fda_drugs_5005_E10_id
OEXHQOGQTVQTAT-PDRSHUBSSA-N	OEXHQOGQTVQTAT	CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CC(C)[N+]1(C)C2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2	CHEMBL4576512	['CHEMBL4576512', 'AB01563266_01', 'Ipratropium (bromide hydrate)', 'Sch 1000 (bromide hydrate)', 'HY-B1332', 'CS-0013086', '66985-17-9', 'CHEMBL4576512', 'Ipratropium (bromide hydrate)', '66985-17-9']	332.22202	2.7993900000000007	positive	mcedrug	pluskal_fda_drugs_5005_E10_id
RAGOYPUPXAKGKH-XAKZXMRKSA-N	RAGOYPUPXAKGKH	CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(F)cc(F)cc6)C5)cc4)CC3)cc2)c1=O	CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6c(F)cc(F)cc6)C5)cc4)CC3)cc2)c1=O	Posaconazole	['Posaconazole', '171228-49-2', 'Noxafil', 'Sch 56592', 'SCH-56592', 'Posaconazole SP', 'SCH56592', 'Schering 56592', '(-)-POSACONAZOLE', 'UNII-6TK1G07BHZ', '4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one', '6TK1G07BHZ', '4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-5-(2,4-DIFLUOROPHENYL)TETRAHYDROFURAN-3-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)PHENYL)-1-((2S,3S)-2-HYDROXYPENTAN-3-YL)-1H-1,2,4-TRIAZOL-5(4H)-ONE', 'DTXSID6049066', 'CHEBI:64355', 'HSDB 7421', 'CHEMBL1397', 'DTXCID401474254', 'MMV688774', 'POSACONAZOLE (MART.)', 'POSACONAZOLE [MART.]', '177571-33-4', '4-(p-(4-(p-(((3R,5R)-5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furyl)methoxy)phenyl)-1-piperazinyl)phenyl)-1-((1S,2S)-1-ethyl-2-hydroxypropyl)-delta(sup 2)-1,2,4-triazolin-5-one', 'posaconazol', '2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol', '3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-((5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl)methoxy)phenyl)-1-piperazinyl)phenyl)-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-, (3R-(3alpha(1S*,2S*),5alpha))-', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)- 4-((4-(4-(4-(1-((1S,2S)-1-ety', 'POS', 'CAS-171228-49-2', 'C37H42F2N8O4', 'pasaconazole', 'posaconazolum', 'Posaconazole [USAN:INN:BAN]', 'NCGC00185736-01', '3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl]methoxy]phenyl]-1-piperazinyl]phenyl]-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-, [3R-[3alpha(1S*,2S*),5alpha]]-', '4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(1S,2S)-1-ethyl-2-hydroxy-propyl]-1,2,4-triazol-3-one', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-; Noxafil; Posaconazole; Sch 56592', 'Noxafil (TN)', 'Posaconazole- Bio-X', 'Posaconazole - Form I', 'Posaconazole - Form III', 'POSACONAZOLE [MI]', 'POSACONAZOLE [INN]', 'POSACONAZOLE [JAN]', 'POSACONAZOLE [HSDB]', 'POSACONAZOLE [USAN]', 'Posaconazole Delayed-Release', 'NOXAFIL POWDERMIX KIT', 'POSACONAZOLE [VANDF]', '(3R-cis)-4-', 'POSACONAZOLE [WHO-DD]', 'SCHEMBL991747', 'Posaconazole (JAN/USAN/INN)', 'POSACONAZOLE [EMA EPAR]', 'GTPL11428', 'J02AC04', 'POSACONAZOLE [GREEN BOOK]', 'RAGOYPUPXAKGKH-XAKZXMRKSA-N', 'POSACONAZOLE [ORANGE BOOK]', 'AMY30591', 'BCP01102', 'Tox21_113620', 'BDBM50181473', 'MFCD00941162', 's1257', 'AKOS005145917', 'Tox21_113620_1', 'AC-1350', 'CCG-270387', 'CS-0998', 'DB01263', 'KS-1413', 'NCGC00274060-01', 'NCGC00274060-02', 'NCGC00274060-07', 'BP163592', 'BP163593', 'BP164281', 'HY-17373', 'Posaconazole in combination with MGCD290', '1ST156847', 'NS00002082', 'P2477', 'SW219391-1', 'D02555', 'P-7020', 'AB01274762-01', 'AB01274762_02', 'Posaconazole, VETRANAL(TM), analytical standard', 'EN300-19769273', 'Q906453', 'Posaconazole, Antibiotic for Culture Media Use Only', '2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-', '1-((1S,2S)-1-Ethyl-2-hydroxypropyl)-4-{4-[4-(4-{[(5S,3R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazolylmethyl)oxolan-3-yl]methoxy}phenyl)piperazinyl]phenyl}-1,2,4-triazolin-5-one', '2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol', '2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol', '4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one', '4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-5-(2,4-DIFLUOROPHENYL)TETRAHYDROFURAN-3-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)PHENYL)-2-((2S,3S)-2-HYDROXYPENTAN-3-YL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE', '4-(4-(4-(4-(((3R,5R)-5-(2,4-Difluorophenyl)-5-((1H-1,2,4-triazol-1-yl)methyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one', '4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one', '4-[4-(4-{4-[(R)-5-(2,4-difluoro-phenyl)-5-(4,5-dihydro-[1,2,4]triazol-1-ylmethyl)-tetrahydro-furan-3-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-((1S,2S)-1-ethyl-2-hydroxy-propyl)-2,4-dihydro-[1,2,4]triazol-3-one', '4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-((4-(4-(4-(1-((1S,2S)-1-etyl-2-hydroxypropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl)phenyl)-1-piperazinyl)phenoxy)methyl)-1-(1H-1,2,4-triazol-1-yl)-', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-( 1H-1,2,4-triazol-1-yl)-?', 'D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-', 'Posaconazole', 'Posaconazole', '171228-49-2']	700.329708	4.004740000000003	positive	mcedrug	pluskal_fda_drugs_5005_E10_id
XQSPYNMVSIKCOC-NTSWFWBYSA-N	XQSPYNMVSIKCOC	Nc1nc(=O)n(C2CSC(CO)O2)cc1F	Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F	Emtricitabine	"['Emtricitabine', '143491-57-0', 'Emtriva', 'Coviracil', '(-)-FTC', '143491-54-7', '4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one', '524W91', 'BW-524W91', 'FTC', 'Racivir', '4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one', 'BW524W91', ""(-)-2'-Deoxy-5-fluoro-3'-thiacytidine"", 'FTC-(-)', 'BW 524W91', '(-)-emtricitabine', '(2R-cis)-4-Amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinone', ""(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine"", 'CHEBI:31536', 'Emtricitabine, (-)-', 'PSI-5004', '145213-48-5', '5-Fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine', 'G70B4ETF4S', '4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one', 'ULS8902U4O', 'Emtritabine', 'DTXSID0040129', ""(-)-2',3'-Dideoxy-5-fluoro-3'-thiacytidine"", 'BW1592', 'MFCD00870151', '(-)-cis-4-amino-5-fluoro-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)-(1H)-pyrimidin-2-one', ""2',3'-Dideoxy-5-fluoro-3'-thiacytidine"", 'NCGC00164564-01', '(-)-(2R,5S)-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, rel-', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, rel-', '524-W-91', 'PSI 5004', '4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one', 'Ftc, dl-', 'Coviracil(TM)', 'DRG-0208', '4-Amino-5-fluoro-1-((2R,5S)-2-hydroxymethyl-[1,3]oxathiolan-5-yl)-1H-pyrimidin-2-one', 'rel-4-Amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone', 'Emtriva(TM)', 'Emtricitabine (Emtriva)', 'SMR002533604', 'C8H10FN3O3S', 'BW 1592', ""2',3',5-FTC"", 'Emtricitabine, (+/-)-', 'HSDB 7337', 'FTC, (-)-', 'UNII-G70B4ETF4S', 'Emtricitabine [USAN:INN]', '(-)-.beta.-L-FTC', 'UNII-ULS8902U4O', 'Emtricitabinum', ""2',3'-Dideoxy-3-thia-5-fluorocytidine"", '(+/-)-FTC', '5-Fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', 'Emtricitabine- Bio-X', 'EMTRICITABINE [MI]', 'CHEMBL885', 'EMTRICITABINE [INN]', 'EMTRICITABINE [JAN]', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, cis-', 'EMTRICITABINE [HSDB]', 'EMTRICITABINE [USAN]', 'SCHEMBL39708', 'EMTRICITABINE [VANDF]', 'MLS003882429', 'MLS006011556', 'MLS006011987', 'EMTRICITABINE [MART.]', 'EMTRICITABINE [USP-RS]', 'EMTRICITABINE [WHO-DD]', 'EMTRICITABINE [WHO-IP]', 'DTXCID8020129', 'EMTRICITABINE [EMA EPAR]', 'GTPL11244', 'EX-A150', 'XQSPYNMVSIKCOC-NTSWFWBYSA-N', 'HMS2089I05', 'HMS3713L12', 'EMTRICITABINE [ORANGE BOOK]', 'Tox21_112193', '((-))-FTC', 'BDBM50107843', 'CS1125', 'FTC-((-))', 'NSC804863', 's1704', 'ATRIPLA COMPONENT EMTRICITABINE', 'DESCOVY COMPONENT EMTRICITABINE', 'EMTRICITABINUM [WHO-IP LATIN]', 'ODEFSEY COMPONENT EMTRICITABINE', 'TRUVADA COMPONENT EMTRICITABINE', 'AKOS015853098', 'AKOS015894950', 'EVIPLERA COMPONENT EMTRICITABINE', 'STRIBILD COMPONENT EMTRICITABINE', 'AM84393', 'CCG-220615', 'CS-1370', 'DB00879', 'NSC-804863', 'DESCOVY COMPONENT OF EMTRICITABINE', 'Emtricitabine (1.0 mg/mL in Methanol)', 'EMTRICITABINE COMPONENT OF ATRIPLA', 'EMTRICITABINE COMPONENT OF DESCOVY', 'EMTRICITABINE COMPONENT OF GENVOYA', 'EMTRICITABINE COMPONENT OF ODEFSEY', 'EMTRICITABINE COMPONENT OF TRUVADA', 'NCGC00164564-06', 'NCGC00164564-09', 'NCGC00164564-10', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2R-cis)-', '2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, cis-(+-)-', 'AS-14099', 'BE165946', 'EMTRICITABINE COMPONENT OF EVIPLERA', 'EMTRICITABINE COMPONENT OF STRIBILD', 'HY-17427', 'CAS-143491-57-0', 'E1007', 'Emtricitabine 100 microg/mL in Acetonitrile', 'NS00000522', 'SW220172-1', 'D01199', 'D72669', 'EN300-119501', 'M06302', 'AB01275429-01', 'Q422604', 'W-201247', 'W-201248', ""2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE, DL-"", 'Z1521553474', '.beta.-L-(-)-(2R,5S)-5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', '4-Amino-5-fluoro-1-[(2R,5S)-2-hydroxymethyl)-1,3-oxathiolan-5-yl]-2-(1H-pyrimidinone', '5-FLUORO-1-(2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL)CYTOSINE (2R,5S)', '2(1H)-PYRIMIDINONE, 4-AMINO-5-FLUORO-1-((2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL)-', 'Emtricitabine', 'Emtricitabine', '143491-57-0']"	247.04269	0.0642799999999999	positive	mcedrug	pluskal_fda_drugs_5005_E10_id
ONIQOQHATWINJY-UHFFFAOYSA-N	ONIQOQHATWINJY	COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC	COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC	Cabozantinib	"['Cabozantinib', '849217-68-1', 'XL184', 'Cometriq', 'XL-184', 'XL 184', 'BMS-907351', 'XL-184 free base', 'BMS 907351', 'Cabozantinib (XL184, BMS-907351)', 'CHEBI:72317', 'XL184 cpd', 'UNII-1C39JW444G', 'Cabozantinib [USAN]', '1C39JW444G', 'BMS-907351 FREE BASE', 'DTXSID10233968', 'MFCD20926324', ""n-(4-((6,7-dimethoxy-4-quinolinyl)oxy)phenyl)-n'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", 'Cabozantinib (USAN)', ""N'-[4-[(6,7-DIMETHOXY-4-QUINOLINYL)OXY]PHENYL]-N-(4-FLUOROPHENYL)-1,1-CYCLOPROPANEDICARBOXAMIDE"", 'XL-184 (Cabozantinib,BMS907351)', 'Cabometyx (TN)', 'Cometriq (TN)', ""1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""1,1-CYCLOPROPANEDICARBOXAMIDE, N'-(4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N-(4-FLUOROPHENYL)-"", ""1,1-CYCLOPROPANEDICARBOXAMIDE, N-(4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N'-(4-FLUOROPHENYL)-"", ""N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide"", ""N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib [USAN:INN]', 'cabozantinibum', 'Carbozantinib', ""N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib (free base)', 'CABOZANTINIB [MI]', 'Cabozantinib (XL-184)', 'CABOZANTINIB [INN]', 'CABOZANTINIB [VANDF]', 'CABOZANTINIB [WHO-DD]', 'SCHEMBL360795', 'GTPL5887', 'Cabozantinib (BMS-907351)', 'CHEMBL2105717', 'DTXCID40156459', 'EX-A075', 'L01XE26', 'BCPP000308', 'HMS3654G06', 'XL-184 free base (Cabozantinib)', 'BCP02591', '849217-68-1 (free base)', 'BDBM50021574', 'NSC761068', 'NSC800066', 's1119', 'AKOS025142112', 'BCP9000470', 'CCG-264678', 'CS-0278', 'DB08875', 'NSC-761068', 'NSC-800066', 'SB20062', 'XL-184,Cabozantinib, BMS-907351', 'NCGC00263164-01', 'NCGC00263164-14', 'NCGC00263164-17', 'AC-25082', 'AS-16277', 'HY-13016', ""N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1- dicarboxamide"", 'SY097158', 'NS00020240', 'SW218093-3', 'D10062', 'AB01565831_02', 'Q795057', 'SR-01000941569', 'J-523016', 'SR-01000941569-1', 'BRD-K51544265-001-01-8', ""1,1-Cyclopropanedicarboxamide, N'-(4-((6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4- fluorophenyl)-"", 'cyclopropane-1,1-dicarboxylic acid [4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide(4-fluoro-phenyl)-amide', 'cyclopropane-1,1-dicarboxylic acid[4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide (4-fluoro-phenyl)-amide', ""N-(4-{[6,7-bis(methyloxy)quinolin-4-yl]oxy}phenyl)-N'-(4 fluorophenyl)cyclopropane-1,1-dicarboxamide"", ""N-(4-{[6,7-bis(methyloxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'N-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide', 'N-[4-[(6,7-Dimethoxyquinolin-4-yl)oxy]phenyl]-N inverted exclamation mark -(4-fluorophenyl)cyclopropane-1,1-dicarboxamide', ""N1-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"", 'Cabozantinib (S-malate)', '1140909-48-3', 'Cabozantinib', 'Cabozantinib (S-malate)', '1140909-48-3']"	501.169999	2.50152	both	mcedrug	pluskal_fda_drugs_5005_E11_id
ZBPLOVFIXSTCRZ-UHFFFAOYSA-N	ZBPLOVFIXSTCRZ	Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1	Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1	Bromfenac	['Bromfenac', '91714-94-2', '2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid', 'Xibrom', 'Bromfenaco', 'Bromfenacum', 'Bromfenac [INN]', '2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid', 'Prolensa', 'Bromfenacum [Latin]', 'ISV-303', '2-Amino-3-(4-bromobenzoyl)benzeneacetic acid', 'AHR-10282', 'Bromday', '[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid', 'CHEBI:240107', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-', 'Bromfenac (INN)', 'Yellox', 'UNII-864P0921DW', '120638-55-3', 'AHR 10282', '864P0921DW', '2-{2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetic acid', 'DTXSID7040655', 'Bromfenaco [Spanish]', '[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid', 'Bromfenacum (Latin)', 'Bromfenac sodium hydrate', 'AHR-10282B', '(2-amino-3-(4-bromobenzoyl)phenyl)acetic acid', '(2-Amino-3-(4-bromo-benzoyl)-phenyl)-acetic acid', 'Sodium (2-amino-3-(4-bromobenzoyl)phenyl)acetate', '4mjq', 'BROMFENAC ACID', 'BROMFENAC [MI]', 'BROMFENAC [VANDF]', 'BROMFENAC [WHO-DD]', 'CHEMBL1077', 'SCHEMBL34411', 'MLS004774052', 'GTPL7131', '{2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetic acid', 'DTXCID5020655', 'S01BC11', 'ZBPLOVFIXSTCRZ-UHFFFAOYSA-N', 'HMS3741C05', 'HY-B1888', 'VEA63855', 'BDBM50248104', 'MFCD00864341', 'AKOS015998697', 'DB00963', 'GS-3830', 'SB17362', 'SMR003500721', 'CS-0013951', 'FT-0710423', 'NS00040696', 'D07541', 'EN300-7368459', 'A844048', 'A906783', 'SR-01000941476', 'J-519935', 'Q2487682', 'SR-01000941476-2', 'BRD-K47679368-323-01-3', '2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid', '27R', 'BROMFENAC SODIUM', '91714-93-1', 'BromSite', 'Bronuck', 'Bromfenac (sodium)', 'bromfenac sodium salt', 'Bromfenac sodium anhydrous', 'CHEBI:140536', 'AHR 10282B', 'UNII-9X8YF771OU', '9X8YF771OU', 'Bromfenac monosodium salt', 'Bromfenac ophthalmic', 'Bromfenac monosodium salt sesquihydrate', 'Bromfenac (sodium hydrate)', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt', 'sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate', 'MFCD03701673', 'sodium 2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate', 'UNII-8ECV571Y37', '2-AMINO-3-(4-BROMOBENZOYL)BENZENEACETIC ACID SODIUM SALT', 'sodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, sodium salt (1:1)', 'BROMFENAC SODIUM (MART.)', 'sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate', 'AHR 10282R', 'Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt, hydrate (2:3)', 'CHEMBL751', 'SCHEMBL56644', 'BROMSITE0.075%', 'HY-B1888A', 'DTXSID70273981', 'BROMFENAC SODIUM [WHO-DD]', 'HZFGMQJYAFHESD-UHFFFAOYSA-M', 'HMS3652D21', 'HMS3885L13', 'AMY22137', 'BCP05811', 'Bromfenac sodium, >=98% (HPLC)', 'AC-149', 'BDBM50225143', 's4248', 'Bromfenac Ophthalmic Solution 0.09%', 'AKOS000280377', 'BROMFENAC MONOSODIUM SALT [MI]', 'AC-9334', 'CCG-268104', 'SB17363', 'BB164264', 'CS-0014295', 'FT-0602701', 'FT-0660252', 'SW219148-1', 'sodium 2-amino-3-(4-bromobenzoyl) phenylacetate', 'J-004372', 'Q-200752', 'sodium2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate', 'Q27225685', 'SODIUM (-AMINO-3-(P-BROMOBENZOYL)PHENYL)ACETATE', 'Sodium; [2-amino-3-(4-bromo-benzoyl)-phenyl]-acetate', 'Benzeneacetic acid,2-amino-3-(4-bromobenzoyl)-,monosodium salt', 'Ahr 10282b;AHR-10282; AHR10282; AHR 10282;sodium bromfenac', 'Bromfenac', 'Bromfenac (sodium hydrate)', '120638-55-3']	333.000055	2.34466	both	mcedrug	pluskal_fda_drugs_5005_E11_id
RMWVZGDJPAKBDE-UHFFFAOYSA-N	RMWVZGDJPAKBDE	CC(=O)Oc1c(C(=O)O)ccc(C(F)(F)F)c1	CC(=O)Oc1c(C(=O)O)ccc(C(F)(F)F)c1	Triflusal	['Triflusal', '322-79-2', '2-Acetoxy-4-trifluoromethylbenzoic acid', 'Disgren', '2-Acetoxy-4-(trifluoromethyl)benzoic Acid', '2-acetyloxy-4-(trifluoromethyl)benzoic acid', 'Triflusal [INN]', '2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid', 'DRISGEN', 'Benzoic acid, 2-(acetyloxy)-4-(trifluoromethyl)-', '1Z0YFI05OO', 'alpha,alpha,alpha-Trifluoro-2,4-cresotic acid acetate', 'DTXSID8045305', 'Triflusal (INN)', 'NCGC00016431-01', '2-Acetoxy-4-trifluoromethyl-benzoic acid', 'CAS-322-79-2', 'Triflusalum', 'Grendis', 'Aflen', 'C10H7F3O4', 'Triflusalum [INN-Latin]', 'UR 1501', 'Triflusal [INN:BAN]', 'EINECS 206-297-5', 'UNII-1Z0YFI05OO', '4-Trifluoromethylsalicylic acid acetate', 'BRN 2945374', 'Tecnosal', 'Triflux', 'Prestwick_851', 'alpha,alpha,alpha-Trifluoro-2,4-creosotic acid acetate', 'TRIFLUSAL [MI]', 'Prestwick0_000528', 'Prestwick1_000528', 'Prestwick2_000528', 'Prestwick3_000528', 'TRIFLUSAL [MART.]', 'TRIFLUSAL [WHO-DD]', 'BSPBio_000515', '4-10-00-00619 (Beilstein Handbook Reference)', 'SCHEMBL136423', '3-Acetoxy-alpha,alpha,alpha-trifluoro-p-toluic acid', 'SPBio_002436', 'BPBio1_000567', 'CHEMBL1332032', 'DTXCID6025305', 'TRIFLUSAL [EP MONOGRAPH]', 'CHEBI:94721', '2,4-CRESOTIC ACID, alpha,alpha,alpha-TRIFLUORO-, ACETATE', 'HMS1569J17', 'HMS2096J17', 'HMS3652M11', 'HMS3713J17', 'HMS3885I13', 'BCP10024', 'HY-B0531', 'Tox21_110436', 'MFCD00866793', 's3200', 'UR1501', 'AKOS015890393', 'AC-1829', 'CCG-220528', 'CCG-222319', 'DB08814', 'MB01536', 'UR-1501', '2-acetoxy-4-trifluoromethyl benzoic acid', 'Acetyl-4-(trifluoromethyl)salicylic Acid', 'NCGC00016431-02', 'NCGC00016431-04', 'NCGC00016431-11', 'AS-63983', 'A5797', 'ACETYL-4-TRIFLUOROMETHYLSALICYLIC ACID', 'FT-0601555', 'SW196982-3', 'T3601', 'D07142', 'T72290', 'EN300-18567716', 'SR-01000872666', 'Q1758668', 'SR-01000872666-1', 'W-106849', 'BRD-K71696703-001-01-2', 'Triflusal; 2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid', 'Triflusal', 'Triflusal', '322-79-2']	248.029643	1.75707	missing	mcedrug	pluskal_fda_drugs_5005_E11_id
RSWOJTICKMKTER-QXLBVTBOSA-N	RSWOJTICKMKTER	CNCC(=O)OCc1c(N(C)C(=O)OC(C)[n+]2cn(CC(O)(c3c(F)ccc(F)c3)C(C)c3nc(-c4ccc(C#N)cc4)cs3)nc2)nccc1	CNCC(=O)OCc1c(N(C)C(=O)OC(C)[n+]2cn(C[C@](O)(c3c(F)ccc(F)c3)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)nc2)nccc1	Isavuconazonium	['Isavuconazonium', 'Isavuconazonium ion', '742049-41-8', 'BAL-8557', 'Isavuconazonium [USAN]', 'Isavuconazonium cation', 'BAL8557-000', 'VH2L779W8Q', 'CHEBI:85978', 'BAL8557', 'BAL-8557000', 'BAL-8557-000', 'Isavuconazonium (USAN)', '1-((2R,3R)-3-(4-(4-Cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((1RS)-1-(methyl-(3-(((methylamino)acetyloxy)methyl)pyridin-2-yl)carbamoyloxy(ethyl)-1,2,4-triazolium', 'Glycine, N-methyl-, (2-(((1-(1-((2R,3R)-3-(4-(4-cyanophenyl)-2-thiazolyl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-1H-1,2,4-triazolium-4-yl)ethoxy)carbonyl)methylamino)-3-pyridinyl)methyl ester', '4H-1,2,4-Triazolium, 1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-[1-[[[methyl[3-[[[2-(methylamino)acetyl]oxy]methyl]-2-pyridinyl]amino]carbonyl]oxy]ethyl]-', 'BAL 8557', 'UNII-VH2L779W8Q', 'BAL 8557-000', 'CHEMBL1183349', 'ISAVUCONAZONIUM [WHO-DD]', 'SCHEMBL13133195', 'DTXSID70225203', 'BCP23773', 'DB06636', 'NCGC00532509-01', '[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate', 'D10644', 'Q27095710', '(2-{[(1-{1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl N-methylglycinate', 'Isavuconazonium sulfate', '946075-13-4', 'Cresemba', 'Isavuconazonium (sulfate)', 'BAL-8557-002', 'BAL8557-002', 'Isavuconazonium sulfate [USAN]', 'UNII-31Q44514JV', 'CHEBI:85977', 'AK1820', '31Q44514JV', 'AK-1820', 'Glycine, N-methyl-, (2-(((1-(1-((2R,3R)-3-(4-(4-cyanophenyl)-2-thiazolyl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4H-1,2,4-triazolium-4-yl)ethoxy)carbonyl)methylamino)-3-pyridinyl)methyl ester, sulfate (1:1)', '[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate;hydrogen sulfate', '1-((2R,3R)-3-(4-(4-Cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((1RS)-1-((methyl(3-((((methylamino)acetyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium monosulfate', '1-((2R,3R)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-(1-((methyl(3-(((methylglycyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium hydrogen sulfate', 'Isavuconazonium sulfate (USAN)', '(2-(((1-(1-((2R,3R)-3-(4-(4-cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-1H-1,2,4-triazol-4-ium-4-yl)ethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl N-methylglycinate hydrogen sulfate', '(2-{[(1-{1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl N-methylglycinate hydrogen sulfate', '1-{(2R,3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl}-4-[(1RS)-1-({methyl[3-({[(methylamino)acetyl]oxy}methyl)pyridin-2-yl]carbamoyl}oxy)ethyl]-1H-1,2,4-triazol-4-ium monosulfate', 'CHEMBL3137333', 'DTXSID901026216', 'EX-A1786', 'ISAVUCONAZONIUM SULFATE [JAN]', 'AKOS030527357', 'ISAVUCONAZONIUM SULFATE [WHO-DD]', 'AC-31126', 'AS-35043', 'HY-100373', 'CS-0018702', 'ISAVUCONAZONIUM SULFATE [ORANGE BOOK]', 'NS00133772', 'D10643', 'A900138', 'Q27158829', '1-((2R,3R)-3-(4-(4-Cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((1RS)-1-(methyl(3-(((methylamino)acetyloxy)methyl)pyridin-2-yl)carbamoyloxy)ethyl)-1,2,4-triazolium mono(hydrogen sulfate)', '1-((2R,3S)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-(1-(methyl(3-((2-(methylammonio)acetoxy)methyl)pyridin-2-yl)carbamoyloxy)ethyl)-1H-1,2,4-triazol-4-ium sulphate', 'Isavuconazonium', 'Isavuconazonium (sulfate)', '946075-13-4']	717.24137	3.6051100000000034	positive	mcedrug	pluskal_fda_drugs_5005_E11_id
QELUYTUMUWHWMC-UHFFFAOYSA-N	QELUYTUMUWHWMC	CC1=NN(c2ccccc2)C(=O)C1	CC1=NN(c2ccccc2)C(=O)C1	edaravone	['edaravone', '89-25-8', '3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE', 'Radicut', 'Norphenazone', '1-Phenyl-3-methyl-5-pyrazolone', 'MCI-186', 'Developer Z', 'Methylphenylpyrazolone', 'C.I. Developer 1', 'Norantipyrine', 'Phenyl methyl pyrazolone', 'Phenylmethylpyrazolone', 'Radicava', '5-Methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one', '3-Methyl-1-phenyl-1H-pyrazol-5(4H)-one', '1-Phenyl-3-methyl-5-oxo-2-pyrazoline', 'CI Developer 1', '1-Phenyl-3-methylpyrazolone', '3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-', '1-Phenyl-3-methylpyrazolone-5', '3-Methyl-1-phenylpyrazol-5-one', '5-methyl-2-phenyl-4H-pyrazol-3-one', 'Colorex pmp', 'Jarocol pmp', 'NCI-C03952', '2-Pyrazolin-5-one, 3-methyl-1-phenyl-', '5-Pyrazolone, 3-methyl-1-phenyl-', '2,4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one', 'Edaravone (MCI-186)', '3-Methyl-1-phenyl-2-pyrazoline-5-one', 'NSC-2629', 'CCRIS 512', 'NSC-26139', '1-Fenyl-3-methyl-2-pyrazolin-5-on', 'CHEBI:31530', 'HSDB 4102', 'UNII-S798V6YJRP', 'EINECS 201-891-0', 'S798V6YJRP', 'BRN 0609575', 'DTXSID9021130', 'AI3-03557', 'MFCD00003138', '3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one', 'MLS000069602', '3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE (MCI-186)', 'DTXCID201130', 'EC 201-891-0', '1-Phenyl-3-methyl-2-pyrazolin-5-one', 'NCGC00164015-01', 'SMR000059020', 'EDARAVONE (MART.)', 'EDARAVONE [MART.]', 'Edaravone [INN]', 'Monopyrazolone', 'WLN: T5NMV DHJ BR& E1', 'CAS-89-25-8', 'Radicut (TN)', 'PHENAZONE IMPURITY A (EP IMPURITY)', 'PHENAZONE IMPURITY A [EP IMPURITY]', '3H-Pyrazol-3-one,4-dihydro-5-methyl-2-phenyl-', 'SR-01000000135', '1-Fenyl-3-methyl-2-pyrazolin-5-on [Czech]', 'edaravona', 'edaravonum', 'MCI186', '(Edaravone)', '1 Phenyl 3 methyl 5 pyrazolone', 'Radicava (TN)', '(MCI-186)', '3 Methyl 1 phenyl 2 pyrazolin 5 one', 'RADICAVA ORS', 'CDS1_000986', 'Spectrum_000267', 'Tocris-0786', 'EDARAVONE [JAN]', 'MCI-186; Edaravone', 'Edaravone [USAN:INN]', 'EDARAVONE [HSDB]', 'EDARAVONE [USAN]', 'Maybridge1_005738', 'Opera_ID_1057', 'Spectrum2_001574', 'Spectrum3_000971', 'Spectrum4_001091', 'Spectrum5_001217', 'NORPHENAZONE [MI]', 'M0687', 'EDARAVONE [WHO-DD]', 'N-DESMETHYLANTIPYRINE', 'SCHEMBL4704', 'BSPBio_001235', 'BSPBio_002601', 'KBioGR_000575', 'KBioGR_001502', 'KBioSS_000575', 'KBioSS_000747', 'AE-641/00371017', 'MLS001146878', 'MLS002415675', 'MLS006011753', 'DivK1c_001018', 'DivK1c_002026', 'SPECTRUM1503635', 'SPBio_001508', 'CHEMBL290916', 'Edaravone (USAN/JP17/INN)', 'EDARAVONE [ORANGE BOOK]', 'BCBcMAP01_000127', 'GTPL11994', 'HMS503K17', 'HMS557M18', 'KBio1_001018', 'KBio2_000575', 'KBio2_000747', 'KBio2_003143', 'KBio2_003315', 'KBio2_005711', 'KBio2_005883', 'KBio3_001029', 'KBio3_001030', 'KBio3_001821', 'N07XX14', 'NSC2629', 'NINDS_001018', '5-Methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (Edaravone)', 'BCPP000246', 'Bio1_000438', 'Bio1_000927', 'Bio1_001416', 'Bio2_000448', 'Bio2_000928', 'HMS1362M17', 'HMS1792M17', 'HMS1990M17', 'HMS2234M19', 'HMS3266F04', 'HMS3403M17', 'HMS3411L05', 'HMS3654L15', 'HMS3675L05', 'HMS3884A11', 'Pharmakon1600-01503635', 'BCP26336', 'HY-B0099', 'NSC26139', 'Tox21_112077', 'Tox21_201747', 'Tox21_302819', 'BDBM50200541', 'CCG-39352', 'NSC758622', 's1326', 'AKOS000313817', 'Tox21_112077_1', 'AC-4745', 'BCP9000635', 'CS-1832', 'DB12243', 'NSC-758622', 'PHENYL METHYL PYRAZOLONE [INCI]', 'SB19128', 'IDI1_001018', 'IDI1_002203', 'NCGC00018218-01', 'NCGC00018218-02', 'NCGC00018218-03', 'NCGC00018218-04', 'NCGC00018218-05', 'NCGC00018218-06', 'NCGC00018218-07', 'NCGC00018218-08', 'NCGC00018218-10', 'NCGC00018218-17', 'NCGC00022665-02', 'NCGC00022665-04', 'NCGC00022665-05', 'NCGC00022665-06', 'NCGC00256515-01', 'NCGC00259296-01', 'SBI-0051836.P002', 'AM20060748', 'FT-0608243', 'NS00002708', 'SW148216-2', '5-methyl-2-phenyl-2,4-dihydro-3-pyrazolone', 'EN300-16234', '3-Methyl-1-phenyl-2-pyrazoline-5-one, 99%', '3-METHYL-1-PHENYL-2H-PYRAZOLIN-5-ONE', '4E-901', '5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one', 'D01552', 'D86209', '1-PHENYL-3-METHYL-DELTA3-PYRAZOL-5-ONE', '3-?Methyl-?1-?phenyl-?2-?pyrazolin-?5-?one', '3-PYRAZOLIN-5-ONE, 3-METHYL-1-PHENYL-', 'AB00375776_14', 'AB00375776_15', '2 4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one', '2,4-dihydro-2-phenyl-5-methyl-3H-pyrazol-3-one', 'A843105', 'Q335099', 'Q-200386', 'SR-01000000135-2', 'SR-01000000135-3', 'SR-01000000135-5', '5-Methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one #', 'BRD-K35458079-001-04-2', 'BRD-K35458079-001-12-5', 'BRD-K35458079-001-23-2', 'Z50145861', 'F0391-0021', '3-?Methyl-?1-?phenyl-?2-?pyrazolin-?5-?one(Edaravone)', '3-Methyl-1-phenyl-2-pyrazoline-5-one, SAJ special grade', '3-Methyl-1-phenyl-2-pyrazoline-5-one, purum, >=98.0% (NT)', 'Phenazone impurity A, European Pharmacopoeia (EP) Reference Standard', '5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one;3-Methyl-1-phenyl-2-pyrazolin-5-one', 'InChI=1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H', 'edaravone', 'Edaravone', '89-25-8']	174.079313	1.41859	both	mcedrug	pluskal_fda_drugs_5005_E11_id
RZTAMFZIAATZDJ-UHFFFAOYSA-N	RZTAMFZIAATZDJ	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1	felodipine	['felodipine', '72509-76-3', 'Plendil', 'Flodil', 'Splendil', 'Feloday', 'Munobal', 'Renedil', 'dl-Felodipine', 'Hydac', 'Modip', 'Perfudal', 'Prevex', 'Agon', 'Plendil ER', 'Felodipina', 'Felogard', 'Penedil', 'Preslow', 'Munobal Retard', 'Plendil Retard', 'Plendil Depottab', 'Felodipinum', 'Felodur ER', 'AGON SR', '3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Plandil', 'Felodipinum [INN-Latin]', 'Felodipina [INN-Spanish]', 'H 154/82', 'UNII-OL961R6O2C', 'NSC-760343', 'BRN 4331472', 'OL961R6O2C', '4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid ethyl methyl ester', 'Felodipine (Plendil)', 'DTXSID4023042', 'C08CA02', 'CGH-869', 'CHEBI:585948', '(+-)-Ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'MFCD00868316', 'H-154/82', '(S)-(-)-Felodipine', '3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate', '5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'MLS000069629', 'DTXCID303042', '3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, ethyl methyl ester', 'LEXXEL COMPONENT FELODIPINE', 'Felodipine [USAN:USP:INN:BAN]', 'FELODIPINE COMPONENT OF LEXXEL', 'ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'NSC 760343', 'NCGC00015455-03', 'SMR000058204', '(R)-(+)-Felodipine', 'Felodipinum (INN-Latin)', 'C18H19Cl2NO4', 'Felodipina (INN-Spanish)', 'FELODIPINE (MART.)', 'FELODIPINE [MART.]', '(+/-)-ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', '(R)-(+)-Felodipine-d5', '4-(2,3-Dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinecarboxylic acid ethyl methyl ester', 'FELODIPINE (USP-RS)', 'FELODIPINE [USP-RS]', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2,3-dichlorophenyl)-2,6-dimethyl-, ethyl methyl ester', '3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, ethyl methyl ester, (+-)-', 'FELODIPINE (EP MONOGRAPH)', 'FELODIPINE (USP IMPURITY)', 'FELODIPINE [EP MONOGRAPH]', 'Felodipine [USAN:BAN:INN]', 'FELODIPINE [USP IMPURITY]', 'FELODIPINE (USP MONOGRAPH)', 'FELODIPINE [USP MONOGRAPH]', 'Logimax', 'Felodipine (USAN:USP:INN:BAN)', '1217716-73-8', 'Ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', '(RS)-3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID 4-(2,3-DICHLOROPHENYL)-1,4-DIHYDRO-2,6-DIMETHYL-, ETHYL METHYL ESTER, (+/-)-', 'Ethyl methyl (4RS)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Plendil (TN)', 'SR-01000075890', 'Felodipino', 'Felopdipine', 'Perfuda', 'Plendil;Renedil', 'Felodipine, solid', 'Felodipine,(S)', '1217744-87-0', '3,5-dicarboxylate', 'Felodipine- Bio-X', 'Prestwick_797', 'CAS-72509-76-3', 'Felodipine (dl form)', 'FELODIPINE [MI]', 'FELODIPINE [INN]', 'FELODIPINE [JAN]', 'Opera_ID_1873', 'Prestwick0_000478', 'Prestwick1_000478', 'Prestwick2_000478', 'Prestwick3_000478', '(.+/-.)-Felodipine', 'FELODIPINE [USAN]', 'FELODIPINE [VANDF]', 'F 9677', 'CHEMBL1480', 'FELODIPINE [WHO-DD]', 'Lopac0_000508', 'SCHEMBL26398', 'BSPBio_000616', 'AE-641/11429675', 'MLS001077361', 'MLS001333735', 'MLS002153409', 'MLS002153832', 'MLS003876820', 'BIDD:GT0733', 'SPBio_002555', 'BPBio1_000678', 'Felodipine (JP17/USP/INN)', 'GTPL4190', 'CHEMBL3196476', 'FELODIPINE [ORANGE BOOK]', 'SCHEMBL13460298', 'Felodipineextended-release Tablets', 'BDBM189379', 'HMS1569O18', 'HMS2089J05', 'HMS2096O18', 'HMS2232D24', 'HMS3259F12', 'HMS3261F17', 'HMS3651O21', 'HMS3713O18', 'HMS3884I14', 'Pharmakon1600-01505887', 'Felodipine Extended-release Tablets', 'BCP02192', 'BCP22685', 'HY-B0309', '2,6-dimethyl-1,4-dihydropyridine-', 'Tox21_110155', 'Tox21_500508', 'CA-236', 'HB1222', 'NSC760343', 's1885', 'AKOS015891545', 'Tox21_110155_1', 'AC-2124', 'BCP9000680', 'CCG-204599', 'DB01023', 'KS-1264', 'LP00508', 'NC00721', 'SDCCGSBI-0050492.P002', 'O5-ethyl O3-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'NCGC00015455-04', 'NCGC00015455-05', 'NCGC00015455-06', 'NCGC00015455-07', 'NCGC00015455-08', 'NCGC00015455-10', 'NCGC00015455-24', 'NCGC00024087-02', 'NCGC00093906-01', 'NCGC00093906-02', 'NCGC00261193-01', '4-(2,3-dichloro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-ethyl ester 5-methyl ester', 'AC-24403', 'BF164445', 'Felodipine 100 microg/mL in Acetonitrile', 'PD002997', 'PD033051', 'SMR002529504', 'SY053174', '3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-', 'EU-0100508', 'F0814', 'NS00002625', 'SW219299-1', 'EN300-70726', 'D00319', 'Q420644', 'SR-01000075890-1', 'SR-01000075890-4', 'BRD-A30815329-001-03-0', 'Z239864852', 'Felodipine, European Pharmacopoeia (EP) Reference Standard', 'Felodipine, United States Pharmacopeia (USP) Reference Standard', '3-ethyl5-methyl4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '(.+/-.) Ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', '3,5-pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-ethyl-5-methylester', '3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate #', '3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;Plendil', 'felodipine', 'Felodipine', '72509-76-3']	383.069113	3.9095900000000015	both	mcedrug	pluskal_fda_drugs_5005_E11_id
HUNGUWOZPQBXGX-UHFFFAOYSA-N	HUNGUWOZPQBXGX	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	KX2-391	['KX2-391', 'Tirbanibulin', '897016-82-9', 'KX-01', 'Klisyri', 'N-benzyl-2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetamide', 'KX-2-391', 'KX01', 'KX-2391', 'KX2391', 'UNII-4V9848RS5G', 'Tirbanibulin [USAN]', '4V9848RS5G', 'KX 01', 'CHEMBL571546', '2-Pyridineacetamide, 5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-n-(phenylmethyl)-', 'KX2-391;KX-01', 'KX 2-391', 'N-benzyl-2-(5-{4-[2-(morpholin-4-yl)ethoxy]phenyl}pyridin-2-yl)acetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide', 'N-BENZYL-2-(5-(4-(2-MORPHOLIN-4-YLETHOXY)PHENYL)PYRIDIN-2-YL)ACETAMIDE', 'tirbanibulina', 'tirbanibuline', 'tirbanibulinum', 'C26H29N3O3', 'Tirbanibulin (USAN/INN)', 'TIRBANIBULIN [INN]', 'KX2-391 (Tirbanibulin)', 'Tirbanibulin (KX2-391)', 'MLS006011272', 'SCHEMBL153779', 'TIRBANIBULIN [WHO-DD]', 'GTPL7957', 'DTXSID30237862', 'HUNGUWOZPQBXGX-UHFFFAOYSA-N', 'HMS3656J15', 'HMS3673E15', 'TIRBANIBULIN [ORANGE BOOK]', 'BCP02845', 'EX-A2434', 'XKB01682', 'BDBM50303801', 'NSC756643', 'NSC800779', 's2700', 'WHO 10864', 'AKOS027276392', 'BCP9000828', 'CCG-264983', 'CS-0248', 'DB06137', 'KX2-391; KX-01', 'NSC-756643', 'NSC-800779', 'SB16619', 'NCGC00346644-01', 'NCGC00346644-05', 'AC-35458', 'AS-73245', 'HY-10340', 'SMR004703022', 'NS00072513', 'SW219670-1', 'C77028', 'D11691', 'A915990', 'EN300-19855457', 'BRD-K29968218-001-01-6', 'Q27888424', '2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-(5-(4-(2-morpholinoethoxyl)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-N-(phenylmethyl)acetamide', '2-Pyridineacetamide,5-[4-[2-(4-morpholinyl)ethoxy]phenyl]-N-(phenylmethyl)-', 'DN0', 'KX2-391 mesylate', 'Tirbanibulin mesylate', '1080645-95-9', 'KX-01 mesylate', 'KX01 Mesylate', 'Tirbanibulin (Mesylate)', 'Tirbanibulin mesilate', 'KX-01 methanesulfonate', 'Tirbanibulin mesylate [USAN]', '84AC3796WJ', 'Tirbanibulin mesylate (USAN)', 'N-Benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide mesylate', 'N-Benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide;methanesulfonic acid', '2-Pyridineacetamide, 5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-N-(phenylmethyl)-, methanesulphonate (1:1)', 'KX01 (Mesylate)', 'KX2391 Mesylate', 'KX2-391 (Mesylate)', 'SCHEMBL157019', 'UNII-84AC3796WJ', 'CHEMBL4594279', 'JGSYRKUPDSSTCB-UHFFFAOYSA-N', 'BCP25173', 'EX-A4490', 'KX2-391 Mesylate;KX01 Mesylate', 'HY-10340B', 'AKOS032944941', 'AT23143', 'CS-6000', 'MS-29771', 'D11692', '2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)-N-benzylacetamide mesylate', '2-(5-(4-(2-morpholinoethoxyl)phenyl)pyridin-2-yl)-N-benzylacetamide mesylate', 'KX2-391', 'Tirbanibulin (Mesylate)', '1080645-95-9']	431.220892	2.36665	positive	mcedrug	pluskal_fda_drugs_5005_E11_id
LWAFSWPYPHEXKX-UHFFFAOYSA-N	LWAFSWPYPHEXKX	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2	CARTEOLOL	['CARTEOLOL', '51781-06-7', 'Carteololum', 'Carteololum [INN-Latin]', '5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydroquinolin-2(1H)-one', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one', 'Carteolol (INN)', 'UNII-8NF31401XG', 'CHEBI:3437', '8NF31401XG', 'CHEMBL839', '2(1H)-Quinolinone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-', 'DTXSID3022746', 'CARTEOLOL [INN]', 'Carteololum (INN-Latin)', 'Carteolol [INN:BAN]', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one', '5-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)-3,4-DIHYDROCARBOSTYRIL', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one', 'carteololo', 'CARTEOLOL [JAN]', 'CARTEOLOL [MI]', 'Prestwick0_000446', 'Prestwick1_000446', 'Prestwick2_000446', 'Prestwick3_000446', 'CARTEOLOL [VANDF]', 'CARTEOLOL [WHO-DD]', 'Oprea1_672850', 'SCHEMBL24810', 'BSPBio_000492', 'SPBio_002431', 'BPBio1_000542', 'DTXCID202746', 'GTPL7142', 'SCHEMBL23721779', 'C07AA15', 'S01ED05', 'LWAFSWPYPHEXKX-UHFFFAOYSA-N', 'BCP13007', 'BDBM50040065', 'AKOS015918236', 'DB00521', '2(H)-Quinolinone, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-', '5-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)-3,4-dihydroquinolin-2(1H)-one', 'NCGC00179541-01', 'HY-17495', 'AB00514682', 'CS-0009237', 'NS00007545', 'C06874', 'D07624', 'AB00514682_06', 'A828767', 'EN300-18563029', 'L000777', 'Q546434', 'BRD-A42167015-003-03-7', '5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2-ol', '5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-2(1H)-quinolinone #', '(S)-5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydroquinolin-2(1H)-one', '5-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropyl]-3,4-dihydro-2(1H)-quinolinone', 'Carteolol hydrochloride', '51781-21-6', 'CARTEOLOL', 'Carteolol hydrochloride', '51781-21-6']	292.178693	0.8013699999999997	positive	mcedrug	pluskal_fda_drugs_5005_E11_id
KHPKQFYUPIUARC-UHFFFAOYSA-N	KHPKQFYUPIUARC	Cc1cc(CC(=O)O)c(Nc2c(F)cccc2Cl)cc1	Cc1cc(CC(=O)O)c(Nc2c(F)cccc2Cl)cc1	Lumiracoxib	['Lumiracoxib', '220991-20-8', 'Prexige', 'COX-189', 'Lumaricoxib', 'COX 189', 'COX189', 'Prexige;COX 189', '2-(2-((2-chloro-6-fluorophenyl)amino)-5-methylphenyl)acetic acid', 'CGS-35189', '2-((2-Chloro-6-fluorophenyl)amino)-5-methylbenzeneacetic acid', 'CHEMBL404108', 'DTXSID9049035', 'CHEBI:73044', '{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid', 'V91T9204HU', 'NCGC00181795-01', 'Joicela', '2-((2-Chloro-6-fluorophenyl)amino)-5-methylphenyl)acetic acid', 'Benzeneacetic acid, 2-((2-chloro-6-fluorophenyl)amino)-5-methyl-', 'DTXCID4028961', '2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl)acetic acid', '2-{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid', 'Benzeneacetic acid, 2-[(2-chloro-6-fluorophenyl)amino]-5-methyl-', 'CAS-220991-20-8', 'Lumiracoxib (USAN/INN)', 'lumiracoxibum', '2-[(2-Chloro-6-fluorophenyl)amino]-5-methylphenyl]acetic acid', '2-[2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl]acetic acid', '4llz', '4oty', 'LUR', 'Lumiracoxib- Bio-X', 'Prexige, Lumiracoxib', '2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid', '2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl)aceticacid', 'LUMIRACOXIB [MI]', 'LUMIRACOXIB [INN]', 'LUMIRACOXIB [USAN]', 'Lumiracoxib (COX-189)', 'SCHEMBL4479', 'LUMIRACOXIB [MART.]', 'LUMIRACOXIB [WHO-DD]', 'MLS003882594', 'UNII-V91T9204HU', 'Lumiracoxib [USAN:INN:BAN]', 'GTPL2897', 'HMS3264F19', 'HMS3651H08', 'HMS3884J22', '(S)-Methyl2,3-dihydroxypropanoate', '2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid', 'BCP06134', 'EX-A8012', 'Tox21_113566', 'BDBM50207446', 's2903', 'AKOS015895138', 'Tox21_113566_1', 'AC-1738', 'CCG-213068', 'DB01283', 'KS-1302', 'SB19319', 'NCGC00181795-02', 'NCGC00181795-03', 'BL164650', 'HY-13507', 'SMR002529582', 'CS-0007130', 'FT-0601568', 'NS00007961', 'SW219769-1', 'D03714', 'D71097', 'AB01563279_01', 'A815920', 'EN300-24116087', 'Q413744', 'SR-01000930684', 'J-014493', 'SR-01000930684-2', '2-(2-((2-chloro-6-fluorophenyl)amino)-5-methylphenyl)aceticacid', '2-[2-[(2-Chloro-6-Fluoro-Phenyl)Amino]-5-Methyl-Phenyl]Acetic Acid', 'Lumiracoxib', 'Lumiracoxib', '220991-20-8']	293.061885	3.287580000000001	negative	mcedrug	pluskal_fda_drugs_5005_E12_id
NCDNCNXCDXHOMX-XGKFQTDJSA-N	NCDNCNXCDXHOMX	CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1	CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1	ritonavir	['ritonavir', '155213-67-5', 'Norvir', 'ABT-538', 'Abbott 84538', 'A-84538', 'ABBOTT-84538', 'Empetus', 'Ritomune', 'Ritovir', 'Viriton', 'RTV', 'ABT 538', 'DRG-0244', 'Ritonavirum', 'Viekirax', 'CHEBI:45409', 'HSDB 7160', 'TMC 114r', 'NSC-693184', 'UNII-O3J8G9O825', 'DTXSID1048627', 'O3J8G9O825', 'NSC693184', 'CHEMBL163', '1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate', '2,7,10,12-Tetraazatridecanoic acid, 4-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S,4S,6S,9S)-', '5-Thiazolylmethyl ((alphaS)-alpha-((1S,3S-1-hydroxy-3-((2S)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate', 'DTXCID8028553', 'KALETRA COMPONENT RITONAVIR', 'PAXLOVID COMPONENT RITONAVIR', 'VIEKIRAX COMPONENT RITONAVIR', 'MFCD00927142', 'RITONAVIR COMPONENT OF KALETRA', 'RITONAVIR COMPONENT OF VIEKIRAX', 'NSC 693184', 'NSC 760369', '5-Thiazolylmethyl ((alphaS)-alpha-((1S,3S)-1-hydroxy-3-((2S)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate', 'RIT', 'thiazol-5-ylmethyl ((2S,3S,5S)-3-hydroxy-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanamido)-1,6-diphenylhexan-2-yl)carbamate', 'Ritonavir [USAN]', 'NCGC00159462-02', 'NCGC00183130-01', 'Norvir Softgel', 'RITONAVIR (MART.)', 'RITONAVIR [MART.]', '2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-', 'thiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate', 'RITONAVIR (USP IMPURITY)', 'RITONAVIR [USP IMPURITY]', 'RITONAVIR (USP MONOGRAPH)', 'RITONAVIR [USP MONOGRAPH]', 'ABT538', 'C37H48N6O5S2', '1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate', '2,4,7,12-TETRAAZATRIDECAN-13-OIC ACID, 10-HYDROXY-2-METHYL-5-(1-METHYLETHYL)-1-(2-(1-METHYLETHYL)-4-THIAZOLYL)-3,6-DIOXO-8,11-BIS(PHENYLMETHYL)-5-THIAZOLYLMETHYL ESTER (5S-(5R*,8R*,10R*,11R*))-', '2,7,10,12-TETRAAZATRIDECANOIC ACID, 4-HYDROXY-12-METHYL-9-(1-METHYLETHYL)-13-(2-(1-METHYLETHYL)-4-THIAZOLYL)-8,11-DIOXO-3,6-BIS(PHENYLMETHYL)-, 5-THIAZOLYLMETHYL ESTER, (3S,4S,6S,9S)-', 'SMR000466395', 'thiazol-5-ylmethyl (2S,3S,5S)-3-hydroxy-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanamido)-1,6-diphenylhexan-2-ylcarbamate', 'Norvir (TM)', 'Norvir (TN)', 'CAS-155213-67-5', '1,3-Thiazol-5-ylmethyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate', '1hxw', '3prs', '3tne', '4eyr', 'Ritonavir [USAN:USP:INN:BAN]', 'Ritonavir- Bio-X', '2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-', '5-Thiazolylmethyl [(alphaS)-alpha-[(1S,3S)-1-hydroxy-3-[(2S)-2-[3-[(2-isopropyl-4-thiazolyl)methyl]-3-methylureido]-3-methylbutyramido]-4-phenylbutyl]phenethyl]carbamate', 'N-((2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(((1,3-thiazol-5-ylmethoxy)carbonyl)amino)hexan-2-yl)-N(2)-(methyl((2-(propan-2-yl)-1,3-thiazol-4-yl)methyl)carbamoyl)-L-valinamide', 'N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N(2)-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide', 'Ritonavir & PLGA', 'Norvir, Norvir Softgel', '1sh9', 'RITONAVIR [INN]', 'RITONAVIR [JAN]', 'RITONAVIR [MI]', 'RITONAVIR [HSDB]', 'RITONAVIR [VANDF]', 'Abbot 84538', 'RITONAVIR [USP-RS]', 'RITONAVIR [WHO-DD]', 'RITONAVIR [WHO-IP]', 'SCHEMBL6679', 'Ritonavir (JAN/USP/INN)', 'BIDD:PXR0023', 'BDBM520', 'RITONAVIR [EMA EPAR]', 'MLS000759541', 'MLS001424063', 'MLS006011764', 'N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide', 'BIDD:GT0387', 'GTPL8804', 'RITONAVIR [ORANGE BOOK]', 'Ritonavir, >=98% (HPLC)', 'J05AE03', 'NCDNCNXCDXHOMX-XGKFQTDJSA-N', 'HMS2051B08', 'HMS2235O10', 'HMS3715L22', 'Pharmakon1600-01502391', 'RITONAVIRUM [WHO-IP LATIN]', 'Tox21_112969', 'Tox21_113431', 'AC-733', 'BDBM50088504', 'HB6070', 'NSC760369', 's1185', 'AKOS000280930', 'RITONAVIR COMPONENT OF PAXLOVID', 'Tox21_112969_1', 'CCG-101007', 'CS-0432', 'DB00503', 'KS-5017', 'NC00257', 'NSC-760369', 'MRF-0000287', 'NCGC00159462-03', 'NCGC00159462-04', 'NCGC00159462-07', 'NCGC00159462-20', 'Ritonavir 100 microg/mL in Acetonitrile', 'BR164353', 'HY-90001', 'MLS000759541-02', 'R0116', 'SW197637-2', 'C07240', 'D00427', 'EN300-119505', 'AB00639991-06', 'AB00639991-08', 'AB00639991_09', 'AB00639991_10', 'A 84538', 'A904691', 'Q422618', 'J-009178', 'BRD-K51485625-001-07-6', 'Z1521553599', '(5S,8S,10S,11S)-10-Hydroxy-2-methyl-5-(1-methylethyl)-1-', '(1,3-thiazol-5-yl)methyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate', '(2S, 3S, 5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinvl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S )-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl) methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl) methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-MethyI-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1.6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl) methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino )-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1 .6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3hydroxyhexane', '(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1.6-diphenyl-3-hydroxyhexane', '1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-di(phenyl)hexan-2-yl]carbamate', '5-Thiazolylmethyl   (3S,4S,6S,9S)-4-hydroxy-12-methyl-9-  (1-methylethyl)-13-[2-  (1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis  (phenylmethyl)-2,7,10,12-tetraazatridecanoate', '5-Thiazolylmethyl (3S,4S,6S,9S)-4-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-2,7,10,12-tetraazatridecanoate', '5-Thiazolylmethyl((alphaS)-alpha-((1S,3S)-1-hydroxy-3-((2S)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate', 'N1-((1S,3S,4S)-1-benzyl-3-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-N2-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}-L-valinamide', 'thiazol-5-ylmethyl((2S,3S,5S)-3-hydroxy-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanamido)-1,6-diphenylhexan-2-yl)carbamate', 'ritonavir', 'Ritonavir', '155213-67-5']	720.312761	5.631650000000005	both	mcedrug	pluskal_fda_drugs_5005_E12_id
MQJKPEGWNLWLTK-UHFFFAOYSA-N	MQJKPEGWNLWLTK	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	dapsone	"['dapsone', '80-08-0', ""4,4'-Sulfonyldianiline"", ""4,4'-Diaminodiphenyl sulfone"", 'Diaphenylsulfone', ""4,4'-Diaminodiphenylsulfone"", 'Dapson', '4-Aminophenyl sulfone', 'Novophone', 'DADPS', 'Diaphenylsulfon', 'Dapsonum', 'Diphenasone', 'Sulphadione', 'Aczone', 'Sulfona', 'Bis(4-aminophenyl) sulfone', 'p-Aminophenyl sulfone', 'Avlosulfon', 'Avlosulfone', 'Croysulfone', 'Sulfadione', 'Disulone', 'Dumitone', 'Eporal', 'Udolac', 'Sulfona-MAE', 'Bis(p-aminophenyl) sulfone', 'Diphone', 'Diaphenylsulphon', 'p,p-Sulphonylbisbenzamine', ""4,4'-Dapsone"", 'Diaphenylsulphone', 'Metabolite C', 'Sulfonyldianiline', 'p,p-Sulphonylbisbenzenamine', 'Sumicure S', 'Sulphonyldianiline', ""4,4'-Sulfonylbisaniline"", 'Avlosulphone', 'Croysulphone', 'Dubronax', ""p,p'-Diaminodiphenyl sulfone"", 'Dapsona', 'Diaminodiphenyl sulfone', 'Tarimyl', 'Sulfone ucb', 'Diaminodiphenylsulfone', 'NSC-6091', '4-(4-aminophenyl)sulfonylaniline', 'Bis(4-aminophenyl)sulfone', ""4,4'-Sulfonylbisbenzamine"", ""4,4'-Sulfonylbisbenzenamine"", ""Benzenamine, 4,4'-sulfonylbis-"", 'Di(p-aminophenyl) sulfone', 'p,p-Sulphonyldianiline', 'Di(4-aminophenyl) sulfone', ""p,p'-sulfonyldianiline"", 'p,p-Sulfonylbisbenzamine', 'Diaminodifenilsulfona', 'Servidapson', 'DDS, pharmaceutical', 'Di(p-aminophenyl)sulphone', 'p,p-Sulfonylbisbenzenamine', 'Sulphon-mere', ""1,1'-Sulfonylbis(4-aminobenzene)"", 'Araldite HT 976', 'Bis(p-aminophenyl)sulphone', 'Di(4-aminophenyl)sulphone', 'Bis(4-aminophenyl)sulphone', 'p,p-Diaminodiphenyl sulphone', ""N,N'-Diphenyl sulfondiamide"", 'DDS', ""4,4'-Sulphonyldianiline"", ""4,4'-Diaminodiphenyl sulphone"", ""4,4'-Sulphonylbisbenzamine"", ""4,4'-Sulphonylbisbenzenamine"", 'WR 448', '4,4-Diaminodifenylsulfon', ""Diamino-4,4'-diphenyl sulfone"", ""Diamino-4,4'-diphenyl sulphone"", 'NSC 6091D', 'NCI-C01718', ""1,1'-Sulfonylbis[4-aminobenzene]"", ""1,1'-Sulphonylbis(4-aminobenzene)"", ""4,4'-Sulfonylbisbenzeneamine"", ""Aniline, 4,4'-sulfonyldi-"", 'HT 976', '1358F', ""4,4'-Sulfonyldianilin"", ""4,4'-diamino diphenyl sulphone"", 'DTXSID4020371', 'F 1358', ""4,4'-Sulfonyldianiline (Dapsone)"", '4-[(4-aminobenzene)sulfonyl]aniline', 'CHEBI:4325', 'NSC-6091D', 'J04BA02', 'NSC6091', '4-(4-aminobenzenesulfonyl)aniline', 'Diaphenylsulfone (JAN)', 'MFCD00007887', 'CHEMBL1043', '4-(4-amino-benzenesulfonyl)-phenylamine', 'DTXCID00371', 'MLS000069409', '8W5C518302', '4-(4-aminophenylsulfonyl)aniline', 'Sulfanona-mae', 'Sulfon-mere', '1632119-29-9', ""4,4'-DDS"", '4-(4-aminophenylsulfonyl)benzenamine', ""4,4'-Diaminodiphenyl-13C12-sulfone"", 'Di(4-aminophenyl)sulfone', 'HT 9664', 'NCGC00016322-08', 'SMR000059064', 'Hardener HT 976', 'DAPSONE (IARC)', 'DAPSONE [IARC]', 'DDS (pharmaceutical)', 'DAPSONE (MART.)', 'DAPSONE [MART.]', 'DAPSONE (USP-RS)', 'DAPSONE [USP-RS]', ""4,4'-DIAMINO-15N2-DIPHENYL SULFONE"", 'Dapsonum [INN-Latin]', 'Dapsona [INN-Spanish]', 'DSS (VAN)', 'DAPSONE (EP IMPURITY)', 'DAPSONE [EP IMPURITY]', 'DIAPHENYLSULFONE [JAN]', '4-Aminophenylsulfone', 'DAPSONE (EP MONOGRAPH)', 'DAPSONE [EP MONOGRAPH]', ""4,4'-diaminophenyl sulfone"", 'DAPSONE (USP MONOGRAPH)', 'DAPSONE [USP MONOGRAPH]', 'DDS, diaphenylsulfone', ""4,4'-Diaminodiphenyl suphone"", 'Atrisone', 'Diaminodifenilsulfona [Spanish]', '4,4-Diaminodifenylsulfon [Czech]', 'CAS-80-08-0', ""4,4' Diaminophenyl Sulfone"", 'HY 976', 'CCRIS 192', 'Dapsone (USP)', ""Sulfone, 4,4'-Diaminophenyl"", 'Aczone (TN)', 'HSDB 5073', 'SR-01000002976', 'NSC 6091', '4-[(4-aminophenyl)sulfonyl]aniline', ""Sulfone, diphenyl, 4,4'-diamino-"", 'EINECS 201-248-4', '(4-sulfanilylphenyl)amine', 'SULFACETAMIDE SODIUM IMPURITY D (EP IMPURITY)', 'SULFACETAMIDE SODIUM IMPURITY D [EP IMPURITY]', 'AZT + Dapsone cominbation', 'BRN 0788055', 'Daspone', 'Undolac', 'AI3-08087', 'Diaphenyl sulfone', 'Dapsone [USAN:USP:INN:BAN]', 'Dapsonum (Latin)', 'UNII-8W5C518302', 'Dapsone,(S)', 'Prestwick_152', 'Dapsone-d8(major)', 'IN-201', 'BIS SULFONE', 'SEIKACURE S', ""4,4''-dapsone"", 'Spectrum_000888', 'DAPSONE [VANDF]', ""Aniline,4'-sulfonyldi-"", 'DAPSONE [HSDB]', 'DAPSONE [USAN]', 'DAPSONE [INN]', 'DAPSONE [MI]', 'Opera_ID_1950', 'Prestwick0_000035', 'Prestwick1_000035', 'Prestwick2_000035', 'Prestwick3_000035', 'Spectrum2_001133', 'Spectrum3_000375', 'Spectrum4_000310', 'Spectrum5_000825', 'WLN: ZR DSWR DZ', ""4,4''-sulfonyldianiline"", 'DAPSONE [WHO-DD]', 'DAPSONE [WHO-IP]', ""4,4''-sulfonylbisaniline"", ""4'-Diaminodiphenyl sulfone"", 'ACZONE7.5', 'EC 201-248-4', ""4,4'-Sulfonyldiphenylamine"", ""Benzenamine,4'-sulfonylbis-"", 'Oprea1_143052', 'SCHEMBL21428', 'BSPBio_000129', 'BSPBio_002129', 'CBDivE_013582', ""Dianiline, 4,4'-sulfonyl-"", 'KBioGR_000900', 'KBioSS_001368', 'MLS001055349', 'MLS001076146', ""4,4''-Sulfonylbisbenzenamine"", ""4,4'-Sulfonylbis[benzamine]"", '4-Aminophenyl sulfone, 97%', 'BIDD:GT0770', 'DAPSONE [ORANGE BOOK]', 'DivK1c_000573', ""p,p''-diaminodiphenyl sulfone"", 'SPECTRUM1500222', 'SPBio_001025', 'SPBio_002050', ""P,P'-SULPHONYLDIANILINE"", ""4,4''-diaminodiphenyl sulfone"", ""4,4'-diamino diphenyl sulfone"", ""4,4'-sulfonylbis(benzenamine)"", 'BPBio1_000143', '4 4-Diamino Diphenyl Sulfone 99.5%min Cas:80-08-8', 'DAPSONUM [WHO-IP LATIN]', 'GTPL10934', 'HMS501M15', 'KBio1_000573', 'KBio2_001368', 'KBio2_003936', 'KBio2_006504', 'KBio3_001349', ""P,P'-SULFONYLBISBENZAMINE"", 'D10AX05', ""P,P'-SULPHONYLBISBENZAMINE"", 'NINDS_000573', 'HMS1568G11', 'HMS1920C14', 'HMS2091K04', 'HMS2095G11', 'HMS2231G09', 'HMS3259C13', 'HMS3369B11', 'HMS3712G11', 'Pharmakon1600-01500222', 'Dapson 100 microg/mL in Methanol', 'AMY40781', 'HY-B0688', ""P,P'-SULPHONYLBISBENZENAMINE"", ""1,1''-sulfonylbis(4-aminobenzene)"", 'Tox21_110371', 'Tox21_201347', 'Tox21_300558', 'BDBM50029764', 'CCG-40260', 'NSC756716', ""P,P'-DIAMINODIPHENYL SULPHONE"", 's4612', 'AKOS000119322', 'Tox21_110371_1', '4,4-Diaminodifenylsulfon List Acronyms', 'DB00250', 'KS-1450', 'NC00488', 'NSC-756716', 'IDI1_000573', 'NCGC00016322-01', 'NCGC00016322-02', 'NCGC00016322-03', 'NCGC00016322-04', 'NCGC00016322-05', 'NCGC00016322-06', 'NCGC00016322-07', 'NCGC00016322-09', 'NCGC00016322-10', 'NCGC00016322-13', 'NCGC00023946-03', 'NCGC00023946-04', 'NCGC00023946-05', 'NCGC00023946-06', 'NCGC00254533-01', 'NCGC00258899-01', 'AC-10922', '4-[(4-Aminophenyl)sulfonyl]phenylamine #', 'SBI-0051331.P003', 'AB00051962', 'D0089', 'Dapsone, VETRANAL(TM), analytical standard', 'NS00000683', '4 inverted exclamation marka-Sulfonyldianiline', 'EN300-19042', 'C07666', 'D00592', 'AB00051962_19', 'A839828', 'Q422226', '4 inverted exclamation marka-Diaminodiphenyl sulfone', '4,4 inverted exclamation mark(R)-Sulfonyldianiline', 'Q-200435', 'SR-01000002976-2', 'SR-01000002976-4', 'BRD-K62363391-001-05-8', 'BRD-K62363391-001-15-7', 'Dapsone, British Pharmacopoeia (BP) Reference Standard', 'Dapsone, European Pharmacopoeia (EP) Reference Standard', 'F0266-3067', 'Z104472374', '2-(PIPERAZIN-1-YL)-ACETICACIDN-(2-PHENYLETHYL)-AMIDE', ""4-(4-aminophenyl)sulfonylaniline;4,4'-Diaminodiphenyl sulfone"", 'Dapsone, United States Pharmacopeia (USP) Reference Standard', 'Dapsone, Pharmaceutical Secondary Standard; Certified Reference Material', 'dapsone', 'Dapsone', '80-08-0']"	248.061949	0.7065599999999997	both	mcedrug	pluskal_fda_drugs_5005_E12_id
FHFYDNQZQSQIAI-UHFFFAOYSA-N	FHFYDNQZQSQIAI	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	Pefloxacin	['Pefloxacin', '70458-92-3', 'Pefloxacine', 'Pefloxacino', 'Pefloxacinum', 'PFLX', 'Pefloxacinium', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'AM-725', '1589 RB', 'EU-5306', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', 'EU 5306', 'Pefloxacinium mesylate', 'CHEBI:50199', '2H52Z9F2Q5', '3-Quinolinecarboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-', '3-Quinolinecarboxylic acid,1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-', '1589-RB', 'Pefloxacin [INN-French]', 'Pefloxacinum [INN-Latin]', 'Pefloxacino [INN-Spanish]', 'PERFLOXACIN', '1584RB', 'Labocton', 'MLS001049009', 'SMR000273037', 'SR-01000356843', 'Pefloxacin (USAN/INN)', 'SMR000387024', 'EINECS 274-611-8', 'BRN 0567618', 'Pefloxacin [USAN:INN:BAN]', 'UNII-2H52Z9F2Q5', 'CCRIS 8210', 'Pefloxacin,(S)', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-methyl-1-piperazinyl)-3-quinolinecarboxylic acid', '1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'BAS 00463355', 'PEFLOXACIN [MI]', 'PEFLOXACIN [INN]', 'Spectrum2_000034', 'Spectrum3_001971', 'PEFLOXACIN [USAN]', '1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo', '3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-', 'PEFLOXACIN [WHO-DD]', 'Oprea1_063677', 'Oprea1_546341', 'SCHEMBL34292', 'BSPBio_003571', 'MLS000713556', 'MLS006011797', 'SPBio_000127', 'CHEMBL267648', 'cid_119525', 'DTXSID3048493', 'BDBM57936', 'GTPL12411', 'KBio3_002945', 'FHFYDNQZQSQIAI-UHFFFAOYSA-N', 'HMS1613E05', 'HMS2090H09', 'HMS3713G04', 'BCP20511', 'HY-B0147', 'MFCD00865015', 'AKOS000280245', 'CCG-111464', 'CS-1961', 'DB00487', 'NCGC00177986-04', 'VS-01991', 'SBI-0206758.P001', 'FT-0630798', 'NS00002648', 'VU0243371-6', 'D02306', 'P-1198', 'AB00600922-12', 'AB00600922-14', 'AB00600922_15', 'AB00600922_16', 'EN300-18563416', 'Pefloxacin, Antibiotic for Culture Media Use Only', 'Q2601859', 'SR-01000356843-1', 'SR-01000356843-6', 'BRD-K55034111-001-02-0', 'BRD-K55034111-066-02-3', 'BRD-K55034111-066-07-2', 'F5577-0091', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-methylpiperazinyl)quinoline-3-carboxylic Acid', '1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1- piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-ethyl-6-fluoro-4-keto-7-(4-methylpiperazino)quinoline-3-carboxylic acid;mesylic acid', '1-ETHYL-6-FLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-QUINOLINE-3-CARBOXYLICACID', '1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate', '1-ethyl-6-fluoranyl-7-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid;methanesulfonic acid', '1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid;methanesulfonic acid', 'Pefloxacin mesylate', '70458-95-6', 'Pefloxacin methanesulfonate', 'PEFLOXACINE MESYLATE', 'Pefloxacin mesylate [USAN]', 'Pefloxacin (mesylate)', '41 982 RP', 'pefloxacin mesilate', '5IAD0UV3FH', '208265-92-3', 'NSC-758944', 'DTXSID8045935', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid', 'Pefloxacinium mesylate dihydrate', 'NCGC00095159-01', '41-982-RP', 'Pefloxacin mesylate (USAN)', '3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, monomethanesulfonate', '3-Quinolinecarboxylic acid,1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-,monomethanesulfonate', 'DTXCID6025935', 'CHEBI:50194', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfonic acid (1:1)', '1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid monomethanesulfonate', 'CAS-70458-95-6', '1589 mR.B.', 'EINECS 274-613-9', 'UNII-5IAD0UV3FH', '3-Carboxy-1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxoquinoline monomethanesulphonate', '1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid methanesulfonate (1:1); 1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid monomethanesulfonate; 41-982RP; Peflacin; Pefloxacin mesylate; Pefloxacin methanesulfonate', '1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid, monomethanesulfonate', 'MLS001401444', 'SCHEMBL135085', 'SPECTRUM1505305', 'CHEMBL1428564', 'HY-B0147A', 'HMS1922B14', 'HMS2051H19', 'HMS2093B03', 'HMS2267K05', 'HMS3393H19', 'HMS3655C18', 'Pharmakon1600-01505305', 'BCP07819', 'PEFLOXACIN MESILATE [MART.]', 'Tox21_111458', 'CCG-39994', 'NSC758944', 'PEFLOXACIN MESILATE [WHO-DD]', 's1855', 'AKOS015918261', 'Tox21_111458_1', 'CS-1962', 'NC00228', 'NSC 758944', 'NCGC00095159-02', 'NCGC00177986-02', 'AC-13996', 'AS-16015', '5-AMINO-1H-INDOLE-3-CARBOXYLICACID', 'FT-0630799', 'FT-0673546', 'NS00093542', 'SW197608-3', 'D02307', 'PEFLOXACIN METHANESULFONATE ANHYDROUS [MI]', 'Q-201538', 'SR-01000356843-5', 'Q27121975', 'Pefloxacin mesylate, Antibiotic for Culture Media Use Only', '1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-(4-METHYL-1-PIPERAZINYL)-4-OXO-3-QUINOLINECARBOXYLIC MESILATE', '1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-(4-METHYL-1-PIPERAZINYL)-4-OXO-3-QUINOLINECARBOXYLIC MESYLATE', '1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid', '3-QUINOLINECARBOXYLIC ACID, 1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-(4-METHYL-1-PIPERAZINYL)-4-OXO-, MONOMETHANESULPHONATE', 'Pefloxacin', 'Pefloxacin (mesylate)', '70458-95-6']	333.14887	1.6466499999999995	both	mcedrug	pluskal_fda_drugs_5005_E12_id
OSASVXMJTNOKOY-UHFFFAOYSA-N	OSASVXMJTNOKOY	CC(C)(O)C(Cl)(Cl)Cl	CC(C)(O)C(Cl)(Cl)Cl	Chlorobutanol	['Chlorobutanol', '57-15-8', 'Chlorbutol', '1,1,1-trichloro-2-methylpropan-2-ol', 'CHLORETONE', '1,1,1-Trichloro-2-methyl-2-propanol', 'Chloreton', 'Acetonchloroform', 'Acetochlorone', 'Acetone chloroform', 'Chlortran', 'Chlorbutanol', 'Clortran', 'Coliquifilm', 'Dentalone', 'Khloreton', 'Methaform', 'Sedaform', 'Anhydrous chlorobutanol', 'Chlorobutanol, anhydrous', 'Trichloro-tert-butanol', 'Chlorbutanolum', 'Chlorbutolum', 'Chlorobutanolum', '2-Propanol, 1,1,1-trichloro-2-methyl-', 'Trichlorobutanol', 'Trichlorisobutylalcohol', 'Trichloro-t-butyl alcohol', 'Clorobutanol', 'Clorobutanolo', '2-(Trichloromethyl)-2-propanol', 'Caswell No. 185', '1,1,1-Trichloro-tert-butyl alcohol', 'Trichloro-tert-butyl alcohol', 'beta,beta,beta-Trichloro-tert-butyl alcohol', 'NSC 44794', 'HM4YQM8WRC', 'UNII-HM4YQM8WRC', 'HSDB 2761', '2-Propanol, 2-methyl-1,1,1-trichloro-', 'tert-Trichlorobutyl alcohol', '28471-22-9', 'Clorobutanol [INN-Spanish]', 'EINECS 200-317-6', 'NSC-44794', 'Chlorobutanolum [INN-Latin]', 'EPA Pesticide Chemical Code 017501', 'BRN 0878167', '2-(Trichloromethyl)propan-2-ol', 'AI3-00048', '1,1,1-trichloro-2-methyl-propan-2-ol', 'DTXSID1041217', '4-01-00-01629 (Beilstein Handbook Reference)', 'NSC44794', 'MFCD00004461', 'NCGC00159392-02', 'NCGC00159392-05', 'Trichlorbutanol', 'CHLOROBUTANOL (II)', 'CHLOROBUTANOL [II]', 'Clorobutanol (INN-Spanish)', 'WLN: QX1&1&XGGG', 'Chlorobutanolum (INN-Latin)', '.beta.,.beta.,.beta.-Trichloro-tert-butyl alcohol', 'CHLOROBUTANOL (USP-RS)', 'CHLOROBUTANOL [USP-RS]', 'DTXCID9021217', 'Clorobutanolo [DCIT]', '1,1-Trichloro-tert-butyl alcohol', 'CHLOROBUTANOL (EP MONOGRAPH)', 'CHLOROBUTANOL [EP MONOGRAPH]', '1,1-Trichloro-2-methyl-2-propanol', 'CHLOROBUTANOL, ANHYDROUS (II)', 'CHLOROBUTANOL, ANHYDROUS [II]', '2-Propanol,1,1-trichloro-2-methyl-', 'CAS-57-15-8', '.beta.,.beta.-Trichloro-tert-butyl alcohol', 'Trichloro-2-methylpropan-2-ol', 'CHLOROBUTANOL, ANHYDROUS (EP IMPURITY)', 'CHLOROBUTANOL, ANHYDROUS [EP IMPURITY]', 'NSC-760101', '1, 1, 1-trichloro-2-methyl-2-propanol hydrate', 'Acetonechloroform', '2-Propanol, trichloro-2-methyl-', 'Chloretone (TN)', 'Chlorobutanol [INN:BAN:JAN:NF]', 'Chloretone hemihydrate', '2,2,2-Trichloro-1,1-dimethylethanol', 'Chlorobutanol, hydrous', 't-Trichlorobutyl alcohol', 'CHLOROBUTANOL [MI]', 'CHLOROBUTANOL [INN]', 'CHLOROBUTANOL [JAN]', 'SCHEMBL1040', 'CHLOROBUTANOL [HSDB]', 'CHLOROBUTANOL [INCI]', 'Acetone chloroform hemihydrate', 'CHLOROBUTANOL [VANDF]', '2-Trichhloromethyl-2-propanol', 'CHLOROBUTANOL [WHO-DD]', 'CHLOROBUTANOL [WHO-IP]', 'CHEMBL1439973', 'Chlorobutanol (JP17/NF/INN)', '2-(trichloromethyl)-propan-2-ol', 'A04AD04', 'NSC4596', 'NSC5208', 'CHEBI:134813', 'MolPort-003-925-931', 'CHLOROBUTANOL [GREEN BOOK]', 'HMS3264C17', 'Pharmakon1600-01506102', 'CS-B1703', 'HY-B1263', 'NSC-4596', 'NSC-5208', 'Tox21_111629', 'BDBM50417941', 'NSC760101', 's3705', 'AKOS003619059', 'CHLOROBUTANOLUM [WHO-IP LATIN]', 'Tox21_111629_1', '2-methyl-1,1,1-trichloro-2-propanol', 'CCG-213842', 'DB11386', 'NCGC00159392-03', 'NCGC00159392-04', 'CHLOROBUTANOL, ANHYDROUS [WHO-IP]', 'CS-15316', 'SY277495', 'FT-0605936', 'FT-0612881', 'NS00009306', 'T0386', 'Chlorbutol, Chloreton, Chloretone, Chlortran|', 'EN300-19331', 'C13278', 'D01942', 'AB01563200_01', '1,1,1-Trichloro-2-methylpropan-2-ol hemihydrate', 'SR-01000944257', 'Q1047468', 'SR-01000944257-1', 'W-105484', 'Z104473554', 'InChI=1/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H', 'Chlorobutanol', 'Chlorobutanol', '57-15-8']	175.956248	2.127500000000001	missing	mcedrug	pluskal_fda_drugs_5005_E12_id
DMJNNHOOLUXYBV-PQTSNVLCSA-N	DMJNNHOOLUXYBV	CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12	meropenem	['meropenem', '96036-03-2', 'Merrem', 'Meropenem anhydrous', 'Meropenemum', 'Antibiotic SM 7338', 'MERONEM', 'Merrem I.V.', 'MEPM', '119478-56-7', 'Meropenem [INN]', 'CHEBI:43968', 'SM 7338', 'Meropenem, anhydrous', 'UNII-YOP6PX0BAO', 'YOP6PX0BAO', 'SM-7338', 'Meropenemum [INN-Latin]', '(4r,5s,6s)-3-{[(3s,5s)-5-(Dimethylcarbamoyl)pyrrolidin-3-Yl]sulfanyl}-6-[(1r)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]hept-2-Ene-2-Carboxylic Acid', 'Meropenem (INN)', 'ICI-194660', 'DTXSID7045526', 'HSDB 8019', 'Meropenem (as trihydrate)', '(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'BRN 6940582', 'ICI 194,660', 'ICI 194660', 'DTXCID5025526', 'UNII-FV9J3JU8B1', '(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'NCGC00016962-01', 'Meropenem Hydrate', 'NSC-759621', 'SM 7338 trihydrate', 'MEROPENEM (MART.)', 'Meropen', 'MEROPENEM (USP-RS)', 'CHEBI:6770', 'MEROPENEM (USP IMPURITY)', 'DTXSID10274179', 'MEROPENEM (USP MONOGRAPH)', '(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID', '(4R,5S,6S)-3-(((3S,5S)-5-(DIMETHYLCARBAMOYL)-3-PYRROLIDINYL)THIO)-6-((1R)-1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID', '(4R,5S,6S)-3-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(4R,5S,6S)-3-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, (4R,5S,6S)-', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4R-(3(S*,5S*),4-alpha,5-beta,6-beta(R*)))-', 'Meronem (TN)', 'VABOMERE COMPONENT MEROPENEM', 'CAS-96036-03-2', 'MFCD08600005', 'NSC 759621', 'MEROPENEM COMPONENT OF CARBAVANCE', 'Merrem I.V. (TN)', 'SR-01000762894', 'MEROPENEM TRIHYDRATE (EP MONOGRAPH)', 'Meropenem with Sodium Carbonate', 'Merrem IV', 'Meropenem,(S)', '(1R,5S,6S)-2-((3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO)-6-((R)-1-HYDROXYETHYL)-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID', '(4R,5S,6S)-3-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid', '(6S)-2-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)sulfanyl)-6-((1R)-1-hydroxyethyl)-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid', 'M2279', 'Meropenem (closed form)', 'MEROPENEM [MI]', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, trihydrate, (4R-(3(3S*,5S*),4alpha,5beta,6beta(R*)))-', 'Prestwick0_001106', 'Prestwick1_001106', 'Prestwick2_001106', 'Prestwick3_001106', 'CHEMBL127', 'Epitope ID:195064', 'MEROPENEM [WHO-DD]', 'SCHEMBL34442', 'BSPBio_001212', '(1R,5S,6S)-2-[(3S,5S)-5-(dimethylaminocarbonyl)pyrrolidin-3-ylthio]-6-[(R)-1-hydroxyethyl]-1-methylcarbapen-2-em-3-carboxylic acid trihydrate', 'MLS001401437', 'BIDD:GT0851', '4-methyl-7-oxo-1-azabicyclo', 'SPBio_003086', 'BPBio1_001334', 'GTPL10829', 'DTXCID00196578', 'J01DH02', 'DMJNNHOOLUXYBV-PQTSNVLCSA-N', 'HMS1571M14', 'HMS2051G08', 'HMS2090C05', 'HMS2098M14', 'HMS3715M14', 'Meropenem aslo known as Meropenemum', '(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'AMY22192', '96036-03-2 (anhydr.)', 'Tox21_110715', 'Tox21_113794', 'BDBM50129062', 'AKOS015920140', 'Tox21_110715_1', 'CCG-100850', 'CS-1865', 'DB00760', 'KS-5224', 'NC00100', '[3.2.0]hept-2-ene-2-carboxylic acid', 'NCGC00179259-01', 'NCGC00179259-06', 'NCGC00179259-17', 'NCGC00253670-01', 'NCGC00262579-02', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4R-(3(3S*,5S*),4alpha,5beta,6beta(R*)))-', 'HY-13678', 'SMR000469184', '(1R,5S,6S)-2-', '(4R,5S,6S)-3-', 'AB00514051', 'NS00004619', 'D08185', 'M-2780', 'M05727', 'AB00514051-02', 'AB00698370-05', 'EN300-1721646', 'pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-', 'Q421670', '(4R,5S,6S)-3-((3S,5S)-5-(dimethylcarbamoyl)', 'SR-01000762894-3', 'SR-01000762894-4', 'MEROPENEM AND SODIUM CHLORIDE IN DUPLEX CONTAINER', 'Meropenem trihydrate, Antibiotic for Culture Media Use Only', '(1R,5S,6S)-2-[(3S,5S)-5-(dimethylaminocarbonyl)pyrrolidin-3-ylthio]-6-[(R)-1-hydroxyethyl]-1-methylcarbapen-2-em-3-carboxylic acid', '(4R,5S,6S)-3-(((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid', '(4R,5S,6S)-3-((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(4R,5S,6S)-3-[[(3S,5S)-5-(dimethylaminocarbonyl)-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(4R,6S)-3-((3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'Meropenem (trihydrate)', 'meropenem', 'Meropenem (trihydrate)', '119478-56-7']	383.151492	-0.3079999999999994	missing	mcedrug	pluskal_fda_drugs_5005_E12_id
PVLJETXTTWAYEW-UHFFFAOYSA-N	PVLJETXTTWAYEW	CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1	CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1	Mizolastine	['Mizolastine', '108612-45-9', 'Mizollen', 'Zolistan', 'SL 85.0324', 'Mistamine', '2-((1-(1-(p-Fluorobenzyl)-2-benzimidazolyl)-4-piperidyl)methylamino)-4(3H)-pyrimidinone', 'Mizolastine (Mizollen)', 'MKC-431', 'CHEMBL94454', 'DTXSID5046801', 'Mistalin', '244O1F90NA', 'Mizolastine [INN]', 'NCGC00181013-01', 'Mizolastina', 'Mizolastinum', 'Mizolen', 'Zolim', '2-((1-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-yl)piperidin-4-yl)(methyl)amino)pyrimidin-4(3H)-one', '2-[(1-{1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl)(methyl)amino]-3,4-dihydropyrimidin-4-one', 'Mizolastinum [INN-Latin]', 'Mizolastina [INN-Spanish]', 'DTXCID3026801', 'C24H25FN6O', 'Zolistam', '2-((1-(1-(4-Fluorobenzyl)-1H-benzo[d]imidazol-2-yl)piperidin-4-yl)(methyl)amino)pyrimidin-4(1H)-one', '2-{1-[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]-4-piperidyl(methyl)amino}pyrimidin-4(1H)-one', 'SL-85.0324', 'Mizollen (TN)', 'CAS-108612-45-9', 'Mizolastine (JAN/INN)', 'Mizolastine [INN:BAN]', 'UNII-244O1F90NA', 'CCRIS 8410', '2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one', 'SL 850324', 'MIZOLASTINE [MI]', 'MIZOLASTINE [JAN]', 'SCHEMBL5061', 'MIZOLASTINE [MART.]', 'MIZOLASTINE [WHO-DD]', '2-[[1-[1-[(4-Fluorophenyl)methyl]benzoimidazol-2-yl]-4-piperidyl]-methyl-amino]-3H-pyrimidin-4-one', 'MLS006010068', 'MKC431', 'BDBM22877', 'CHEBI:31857', 'GTPL10102', 'PVLJETXTTWAYEW-UHFFFAOYSA-N', 'HMS3713N04', 'HY-B0164', 'Tox21_112663', 'AC-634', 'MFCD23140913', 'AKOS005145756', 'AKOS016003409', 'Tox21_112663_1', 'CCG-220621', 'CS-1997', 'DB12523', 'KS-1139', 'NCGC00344565-01', 'NCGC00344565-04', '2-((1-(1-(4-Fluorobenzyl)-1H-benzo[d]imidazol-2-yl)-piperidin-4-yl)(methyl)amino)pyrimidin-4(1H)-one', '4(1H)-Pyrimidinone, 2-((1-(1-((4-fluorophenyl)methyl)-1H-benzimidazol-2-yl)-4-piperidinyl)methylamino)-', 'SL850324', 'SMR003965484', 'SL-850324', 'FT-0628955', 'M2756', 'NS00002280', 'D01117', 'T71584', 'AB01566892_01', 'EN300-7396250', 'A801901', 'Q417830', 'J-507624', 'BRD-K21884483-001-01-1', '(4-ETHOXY-2-OXO-2,5-DIHYDRO-PYRROL-1-YL)-ACETICACID', '2-({1-[1-(4-Fluoro-benzyl)-1H-benzoimidazol-2-yl]-piperidin-4-yl}-methyl-amino)-3H-pyrimidin-4-one', '2-({1-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]-piperidin-4-yl}-methylamino)-4(1H) pyrimidinone', '2-[[1-[1-[(4-fluorophenyl)methyl]-2-benzimidazolyl]-4-piperidinyl]-methylamino]-1H-pyrimidin-6-one', '2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]- methylamino]-1H-pyrimidin-6-one', '2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methyl-amino]-1H-pyrimidin-6-one', 'Mizolastine', 'Mizolastine', '108612-45-9']	432.207388	3.067740000000001	both	mcedrug	pluskal_fda_drugs_5005_E12_id
AMEROGPZOLAFBN-UHFFFAOYSA-N	AMEROGPZOLAFBN	CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	FIMASARTAN	"['FIMASARTAN', '247257-48-3', 'Kanarb', 'Fimasartan [INN]', ""2-(1-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide"", 'CHEMBL1951143', 'Fimasartan (INN)', 'P58222188P', ""2-(2-Butyl-4-methyl-6-oxo-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1,6-dihydro-5-pyrimidinyl)-N,N-dimethylethanethioamide"", ""2-Butyl-5-dimethylaminothiocarbonylmethyl-6-methyl-3-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]pyrimidin-4(3H)-one"", ""5-Pyrimidineethanethioamide, 2-butyl-1,6-dihydro-N,N,4-trimethyl-6-oxo-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'Fimasartan?', 'C27H31N7OS', 'BR-A657', 'BR-A-657.K', 'UNII-P58222188P', ""5-Pyrimidineethanethioamide, 2-butyl-1,6-dihydro-N,N,4-trimethyl-6-oxo-1-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'FIMASARTAN [WHO-DD]', '2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide', 'BR1015 component fimasartan', 'SCHEMBL2229436', 'SCHEMBL20126833', 'DTXSID80179460', 'CHEBI:136044', 'BCP11616', 'EX-A3997', 'HY-B0780', 'BDBM50364573', 'MFCD13194795', 's4975', 'ZB1816', 'AKOS016011331', 'AKOS037643761', 'CCG-269705', 'CS-3509', 'DB09279', 'NCGC00390600-01', 'AC-30631', 'AS-35179', 'NS00069389', 'D10556', 'A919293', 'L019170', 'Q8563179', ""2-((2-BUTYL-4-METHYL-6-OXO-1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1,6-DIHYDROPYRIMIDIN-5-YL))-N,N-DIMETHYLTHIOACETAMIDE"", ""2-(1-((2'-(1H-Tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide"", '2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]met hyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide', 'FIMASARTAN', 'Fimasartan', '247257-48-3']"	501.23108	4.142230000000003	both	mcedrug	pluskal_fda_drugs_5005_E12_id
FELGMEQIXOGIFQ-UHFFFAOYSA-N	FELGMEQIXOGIFQ	Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C	Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C	ondansetron	['ondansetron', '99614-02-5', 'Zofran', 'Zofran ODT', 'Zudan', '9-Methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-2,3-dihydro-1H-carbazol-4(9H)-one', 'Zuplenz', '116002-70-1', 'Ondansetron Injection', 'GR 38032X', '9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one', 'GR 38032', 'UNII-4AF302ESOS', '4AF302ESOS', 'BRN 3622981', 'DTXSID8023393', 'A04AA01', 'EUR-1025', '9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one', 'NSC-757870', 'Ondansetron [USP:INN:BAN]', '1,2,3,9-Tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-4H-carbazol-4-one', 'CHEBI:7773', 'DTXCID803393', 'HSDB 8304', 'NSC 757870', 'NCGC00179341-02', 'GR-38032F/GR-38032', 'Odansetron [common misspelling of ondansetron]', '1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one', '9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one', '9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one', 'ONDANSETRON (MART.)', 'ONDANSETRON [MART.]', 'ONDANSETRON (USP-RS)', 'ONDANSETRON [USP-RS]', 'Ondansetron (USP:INN:BAN)', 'GR 38032 (hydrochloride);SN 307 (hydrochloride)', 'ondansetron (Zofran)', 'Ondansetron, (+,-)-Isomer', 'ONDANSETRON (USP MONOGRAPH)', 'ONDANSETRON [USP MONOGRAPH]', '(+/-)-2,3-DIHYDRO-9-METHYL-3-((2-METHYLIMIDAZOL-1-YL)METHYL)CARBAZOL-4(1H)-ONE', 'CAS-99614-02-5', 'Zofran ODT (TN)', 'Odansetron (common misspelling of ondansetron)', 'GR-C507/75', 'DESMETHYLONDANSETRON', 'ondansetronum', 'ondasetron', 'Ondansetron (JAN/USP/INN)', 'OndansetronODT', 'SR-01000763250', 'CHEMBL46', 'ONDANSETRON [MI]', 'Prestwick0_001058', 'Prestwick1_001058', 'Prestwick2_001058', 'Prestwick3_001058', 'ONDANSETRON [INN]', 'ONDANSETRON [JAN]', 'ONDANSETRON [VANDF]', 'SCHEMBL4542', 'TimTec1_001750', '(RS)-1,2,3,9-Tetrahydro-9-methyl-3-(2-methylimidazol-1-ylmethyl)carbazol-4-one', '4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-', 'Oprea1_435466', 'Oprea1_852372', 'BSPBio_001016', 'CBDivE_008994', 'ONDANSETRON [WHO-DD]', 'MLS006011928', 'SPBio_002938', 'BPBio1_001118', 'GTPL2290', 'BDBM85330', 'HY-B0002B', 'ONDANSETRON [ORANGE BOOK]', '(3S)-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one', 'HMS2090H16', 'HMS3259H08', 'HMS3371E18', 'BCP28911', 'Tox21_113048', 'CAS_68647', 'MFCD00833882', 'NSC_68647', 'NSC791005', 's1996', 'AKOS000599484', 'AKOS016340526', 'Tox21_113048_1', 'BCP9001025', 'DB00904', 'GR38032', 'KS-5227', 'NC00706', 'NSC-791005', '1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H- carbazol-4-one', 'NCGC00179341-04', 'NCGC00179341-07', 'NCGC00179341-12', 'AC-28927', 'GR-38032', 'NCI60_022780', 'SMR001307702', 'Ondansetron(base and/or unspecified salts)', 'GR 38032F;GR-C507/75', 'AB00373674', 'NS00010141', 'C07325', 'D00456', 'EN300-117273', 'AB00373674-15', 'AB00373674-17', 'AB00373674_18', 'AB00373674_19', 'L000456', 'Q410011', 'SR-01000763250-4', 'BRD-A19736161-001-01-8', 'BRD-A19736161-003-03-0', 'Z1501485364', '2,3-Dihydro-9-methyl-3-((2-methylimidazol-1-yl)methyl)carbazol-4(1H)-one', '1,2,3,4-Tetrahydro-9-methyl-3-(2-methyl-1H-imidazol-1-ylmethyl)carbazole-4-one', '1,2,3,9,-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one', '1,2,3,9-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1yl)methyl]-4H-carbazol-4-one', '1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazole-1 -yl)methyl]-4H-carbazol-4-one', '1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazole-1-yl)methyl]-4H-carbazol-4-one', '4H-Carbazol-4-one,?1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-', '9-Methyl-3- (2-methyl-imidazol-1ylmethyl)-1,2,3,9-tetrahydro-carbazol-4-one', '9-Methyl-3-[(2-methyl-1H-imidazolyl)methyl]-1,2,3,9-tetrahydro-4H-carbazole-4-one', '9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one', '4H-CARBAZOL-4-ONE, 1,2,3,9-TETRAHYDRO-9-METHYL-3-((2-METHYL-1H-IMIDAZOL-1-YL)METHYL)- (+/-)-', '4H-CARBAZOL-4-ONE, 1,2,3,9-TETRAHYDRO-9-METHYL-3-((2-METHYL-1H-IMIDAZOL-1-YL)METHYL)-(+/-)-', 'ondansetron', 'Ondansetron', '99614-02-5']	293.152812	2.5359700000000007	positive	mcedrug	pluskal_fda_drugs_5005_E13_id
RWTNPBWLLIMQHL-UHFFFAOYSA-N	RWTNPBWLLIMQHL	CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	fexofenadine	['fexofenadine', '83799-24-0', 'Carboxyterfenadine', 'Terfenadine carboxylate', 'Terfenadine-COOH', 'Terfenadine acid metabolite', 'Allegra', 'Telfast', 'MDL 16455', 'HSDB 7486', '2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid', '2-(4-{1-HYDROXY-4-[4-(HYDROXYDIPHENYLMETHYL)PIPERIDIN-1-YL]BUTYL}PHENYL)-2-METHYLPROPANOIC ACID', 'UNII-E6582LOH6V', 'Fexofenadine (INN)', 'CHEBI:5050', 'E6582LOH6V', '4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid', 'S-FEXOFENADINE', 'MDL-16455', 'CHEMBL914', '2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid', 'DTXSID00861411', 'EC 801-893-7', '83799-24-0 (free base)', 'MDL-16455; Terfenadine carboxylate', '138452-21-8', 'Fexofendine', 'FEXOFENADINE [INN]', 'Fexofenadine [INN:BAN]', '2-[4-(1-hydroxy-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butyl)phenyl]-2-methylpropanoic acid', 'Benzeneacetic acid, 4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethyl-', 'FEXOFENADINE (USP-RS)', 'FEXOFENADINE [USP-RS]', 'MDL 16455 hydrochloride', 'Telfast (TN)', 'NCGC00015453-05', 'fexofenadinum', 'Fexofenadina', 'SR-01000075889', 'piperidin-1-yl)', 'Terfenidine carboxylate, MDL 16455', 'Spectrum_001914', 'Spectrum2_001179', 'Spectrum3_001921', 'Spectrum4_000204', 'Spectrum5_001474', 'FEXOFENADINE [MI]', 'F 9427', 'FEXOFENADINE [HSDB]', 'SCHEMBL4900', 'FEXOFENADINE [VANDF]', 'Lopac0_000488', 'BSPBio_003521', 'KBioGR_000807', 'KBioSS_002456', 'FEXOFENADINE [WHO-DD]', 'SPBio_001197', 'GTPL4819', 'butyl)phenyl)-2-methylpropanoic', 'BDBM22874', 'KBio2_002449', 'KBio2_005017', 'KBio2_007585', 'KBio3_002742', 'DTXCID50197277', 'R06AX26', 'HMS3261B17', 'HMS3370C16', 'BCP11806', 'HY-B0801', 'Tox21_500488', 'MFCD00871892', 'AKOS005557315', 'BCP9000683', 'CCG-204579', 'DB00950', 'LP00488', 'SDCCGSBI-0050472.P003', 'alpha-(4-(1-carboxy-1-methylethyl)phenyl)-4-hydroxydiphenylmethyl-1-piperidinebutanol', 'NCGC00015453-03', 'NCGC00015453-04', 'NCGC00015453-06', 'NCGC00015453-10', 'NCGC00015453-19', 'NCGC00092389-02', 'NCGC00092389-03', 'NCGC00092389-04', 'NCGC00261173-01', '(+/-)-4-(1-Hydroxy-4-(4-(hydroxydiphenyl-methyl)-1- piperidinyl)butyl)-alpha-dimethylbenzeneacetic acid', '2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid', '2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butyl]phenyl]-2-methyl-propanoic acid', 'AS-35188', 'SBI-0050472.P002', 'CS-0012429', 'EU-0100488', 'NS00010515', 'EN300-58439', 'C06999', 'D07958', '2-(4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)', 'AB00876239_06', 'AB00876239_07', 'A840654', 'L000869', 'Q415122', 'Q-201113', 'SR-01000075889-1', 'BRD-A73368467-003-02-8', 'BRD-A73368467-003-07-7', '(+)-4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic-acid', '(+/-)-4-(1-Hydroxy-4-(4-(hydroxydiphenyl-methyl)-1-piperidinyl)butyl)-alpha-dimethylbenzeneacetic acid', '(+/-)-P-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)PIPERIDINO)BUTYL)-.ALPHA.-METHYLHYDRATROPIC ACID', '(+/-)-P-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)PIPERIDINO)BUTYL)-alpha-METHYLHYDRATROPIC ACID', '1319714-86-7', '2-[4-[(1S)-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butyl]phenyl]-2-methyl-propanoic acid;Fexofenadine', '2-[4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidyl]butyl]phenyl]-2-methyl-propanoic acid', '4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-alpha,alpha-dimethyl-benzene-acetic Acid', '4-[4-(4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha, alpha-dimethylbenzeneacetic acid', '4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl] -alpha,alpha-dimethylbenzeneacetic acid', '4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic acid', '4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylphenylacetic acid', '4-[4[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic acid', 'alpha,alpha-Dimethyl-4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-benzeneacetic acid', 'BENZENEACETIC ACID, 4-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)BUTYL)-.ALPHA.,.ALPHA.-DIMETHYL-, (+/-)-', 'BENZENEACETIC ACID, 4-(1-HYDROXY-4-(4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL)BUTYL)-alpha,alpha-DIMETHYL-, (+/-)-', 'Benzeneacetic acid,4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-a,a-dimethyl-', 'racemic 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha-dimethylbenzeneacetic acid', 'Fexofenadine (hydrochloride)', '153439-40-8', 'fexofenadine', 'Fexofenadine (hydrochloride)', '153439-40-8']	501.287909	5.291660000000006	both	mcedrug	pluskal_fda_drugs_5005_E13_id
GGXICVAJURFBLW-CEYXHVGTSA-N	GGXICVAJURFBLW	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1	CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O	latanoprost	"['latanoprost', '130209-82-4', 'Xalatan', 'PhXA41', 'PHXA-41', 'XA41', 'PhXA 41', 'latanoprostum', 'XA-41', 'UNII-6Z5B6HVF6O', '6Z5B6HVF6O', 'latanoprost (isopropyl ester)', 'IYUZEH', 'XELPROS', 'CHEBI:6384', 'Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', 'XA 41', 'Latanoprost, (+/-)-', 'T-2345', '8S5FB3XXG8', '5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-, 1-methylethyl ester, (5Z)-', 'propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate', 'DTXSID1041057', 'T2345', 'XALACOM COMPONENT LATANOPROST', 'MFCD00216074', 'ROCKLATAN COMPONENT LATANOPROST', 'isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinorprost-5-en-1-oate', 'LATANOPROST COMPONENT OF ROCKLATAN', 'LATANOPROST (MART.)', 'LATANOPROST [MART.]', 'LATANOPROST (USP-RS)', 'LATANOPROST [USP-RS]', '(Z)-isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoate', 'Catioprost', 'LATANOPROST (EP MONOGRAPH)', 'LATANOPROST [EP MONOGRAPH]', 'LATANOPROST (USP MONOGRAPH)', 'LATANOPROST [USP MONOGRAPH]', '155551-81-8', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl)-, 1-methylethyl ester', 'propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', 'SMR000466354', 'Xalatan (TN)', 'Nova-21027', 'Latanoprost [USAN:INN:BAN]', 'Latanoprost PF', 'isopropyl (z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(3r)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoate', 'PhXA34 [as 15(R,S)-isomer]', 'propan-2-yl (5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoate', 'AR-202', 'L-PPDS', 'LATANOPROST [MI]', 'LATANOPROST [INN]', 'LATANOPROST [JAN]', 'LATANOPROST [USAN]', 'UNII-8S5FB3XXG8', 'LATANOPROST [VANDF]', 'CHEMBL1051', 'SCHEMBL24698', 'LATANOPROST [WHO-DD]', 'MLS000759468', 'MLS001424106', 'Latanoprost (JAN/USP/INN)', 'GTPL1961', 'DTXCID9021057', 'LATANOPROST [ORANGE BOOK]', 'S01EE01', 'HMS2051H11', 'HMS2089J17', 'HMS3715N22', 'AMY30089', 'EX-A1770', 'HY-B0577', 'BDBM50240648', 's4709', 'AKOS024458331', 'CCG-100946', 'DB00654', 'NC00196', 'Latanoprost Ophthalmic Solution 0.005%', 'NCGC00246969-01', 'NCGC00246969-06', '(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptanoic acid 1-methylethyl ester', 'AS-75099', 'Isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinor-prost-5-en-1-oate', 'L0262', 'D00356', 'AB00640005-04', 'AB00640005-06', 'A806039', 'EN300-21692769', 'Q634959', 'SR-01000759428', 'J-005764', 'SR-01000759428-4', 'Latanoprost, United States Pharmacopeia (USP) Reference Standard', 'Tris(2,4-dimethylphenyl)phosphine-5,5\',5""""""""-trisulfonic acid trisodium salt', ""(1R,2R,3R,5S,3''R)-7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-pentyl)-cyclopentyl]-hept-5-enoic acid isopropyl ester"", '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl)-, 1-methylethyl ester, (1R-(1-alpha(Z),2-beta(R*),3-alpha,5-alpha))-', '5-HEPTENOIC ACID, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-5-PHENYLPENTYL)CYCLOPENTYL)-1-METHYLETHYL ESTER, (1R-(1.ALPHA.(Z),2.BETA.(R*),3.ALPHA.,5.ALPHA.))-', 'Isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinor-prost-5-en-1-oate;Xalatan', 'Isopropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(3R)-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoate', 'latanoprost', 'Latanoprost', '130209-82-4']"	432.287574	4.131690000000005	both	mcedrug	pluskal_fda_drugs_5005_E13_id
ZVTDLPBHTSMEJZ-JSZLBQEHSA-N	ZVTDLPBHTSMEJZ	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)N3Cc4c(C3)c(F)ccc4)CN2C1=O	CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4c(C3)c(F)ccc4)CN2C1=O	DANOPREVIR	['DANOPREVIR', '850876-88-9', 'ITMN-191', 'RO5190591', 'Danoprevir (ITMN-191)', 'RG7227', 'ITMN 191', 'Ganovo', 'Intermune ITMN-191', 'ITMN B', 'Danoprevir [USAN:INN]', 'UNII-911Z9PCQ5F', 'R7227 cpd', 'R05190591', '911Z9PCQ5F', 'RO-5190591', 'R 7227', 'R-05190591', 'RG 7227', 'R7227', '[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate', 'RG7227, ITMN-191, RO5190591', 'Danoprevir [USAN]', 'DANOPREVIR [INN]', 'DANOPREVIR [WHO-DD]', 'ITMN191', 'MLS006011139', 'CHEMBL258734', 'R 05190591', 'SCHEMBL2289034', 'BDBM50495950', 's1183', 'AKOS037515841', 'CCG-270417', 'DB11779', 'RG-7227', 'NCGC00346498-06', 'SMR004702916', 'SW219089-1', 'Danoprevir (RG7227,ITMN-191,RO5190591', 'J-515317', 'Q27271364', '(2R,6S,13aS,14aR,16aS,Z)-6-((tert-butoxycarbonyl)amino)-14a-((cyclopropylsulfonyl)carbamoyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoroisoindoline-2-carboxylate', '(2R,6S,13aS,14aR,16aS,Z)-6-(tert-butoxycarbonylamino)-14a-(cyclopropylsulfonylcarbamoyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoroisoindoline-2-carboxylate', '4-Fluoro-1,3-dihydro-2h-isoindole-2-carboxylic acid (2r,6s,13as,14ar,16as)-14a-(((cyclopropylsulfonyl)amino)carbonyl)-6-(((1,1-dimet hylethoxy)carbonyl)amino)-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a', 'DANOPREVIR', 'Danoprevir', '850876-88-9']	731.300027	3.034880000000004	both	mcedrug	pluskal_fda_drugs_5005_E13_id
CFJMRBQWBDQYMK-UHFFFAOYSA-N	CFJMRBQWBDQYMK	CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1	CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1	carbetapentane	['carbetapentane', 'Pentoxyverine', '77-23-6', 'Pentoxyverin', 'Pentoxiverin', 'Atussil', 'U.C.B. 2543', '2-(2-(diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate', 'CHEMBL73234', 'DTXSID9022734', '2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate', '2-(Diethylaminoethoxy)ethyl 1-phenyl-1-cyclopentanecarboxylate', '2-(Diethylaminoethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate', '1-Phenylcyclopentane-1-carboxylic acid diethylaminoethoxyethyl ester', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate', '1-Phenylcyclopentanecarboxylic acid,2-(2-(diethylamino)ethoxy)ethyl ester', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl ester', 'Ethanol, 2-(2-(diethylamino)ethoxy)-, 1-phenylcyclopentanecarboxylate (ester)', 'Pentoxyverine (INN)', '32C726X12W', 'NCGC00024595-03', 'Pentoxiverinum', 'Sedotussin (TN)', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester', 'PENTOXYVERINE [INN]', 'DTXCID102734', 'Pentoxiverina', 'Pentoxiverine', 'Pentoxyverinum', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate', 'Pentoxyverine [INN:BAN]', '1-Phenyl-1-cyclopentanecarboxylate', 'CAS-77-23-6', 'Pentoxyverinum [INN-Latin]', 'Pentoxiverina [INN-Spanish]', 'HSDB 3299', 'UCB 2543', 'EINECS 201-014-1', 'BRN 2299701', 'PENTOXYVERINE (BASE)', 'Sedotussin', 'UNII-32C726X12W', 'Ethanol, 2-[2-(diethylamino)ethoxy]-, 1-phenylcyclopentanecarboxylate (ester)', 'CARBAPENTANE', 'Toclase (Salt/Mix)', 'Tuclase (Salt/Mix)', 'Spectrum_001366', 'Spectrum_001952', 'Tocris-0454', 'Sedotussin (Salt/Mix)', 'Prestwick0_000387', 'Prestwick1_000387', 'Prestwick2_000387', 'Prestwick3_000387', 'Spectrum2_001412', 'Spectrum3_000922', 'Spectrum4_001021', '1-Phenylcyclopentanecarboxylic acid 2-(2-diethylaminoethoxy)ethyl ester', 'CARBETAPENTANE [MI]', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-(2-(diethylamino)ethoxy)ethylester', 'PENTOXYVERINE [HSDB]', 'Lopac0_000313', 'SCHEMBL67879', 'BSPBio_000573', 'KBioGR_001541', 'KBioSS_001846', 'KBioSS_002506', 'cid_90010', 'CARBETAPENTANE [VANDF]', 'DivK1c_000356', 'PENTOXYVERINE [MART.]', 'SPBio_001484', 'SPBio_002494', 'PENTOXYVERINE [WHO-DD]', 'BPBio1_000631', 'BDBM94507', 'CHEBI:94484', 'KBio1_000356', 'KBio2_001846', 'KBio2_002498', 'KBio2_004414', 'KBio2_005066', 'KBio2_006982', 'KBio2_007634', 'KBio3_001924', 'NINDS_000356', 'Tox21_110909', '2,2-DIMETHYL-7-OCTENOICACID', 'PDSP1_001673', 'PDSP2_001656', '1-phenylcyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'AKOS015918339', 'Tox21_110909_1', 'CCG-204408', 'DB11186', 'SDCCGSBI-0050301.P004', 'IDI1_000356', 'NCGC00024595-01', 'NCGC00024595-02', 'NCGC00024595-04', 'NCGC00024595-05', 'NCGC00024595-06', 'NCGC00024595-08', 'NCGC00024595-15', 'MS-25033', 'SBI-0050301.P003', 'HY-134004', 'AB00053602', 'CS-0136428', 'NS00006529', 'S0869', 'D08334', 'F87719', 'AB00053602_09', 'EN300-18551609', 'Q174786', 'W-104325', 'BRD-K06181161-048-04-5', 'BRD-K06181161-048-07-8', '1-Cyclopentanecarboxylate, 2-(diethylaminoethoxy)ethyl-1-phenyl-', '2-[2-(Diemthylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate', '2-{[2-(diethylamino)ethyl]oxy}ethyl 1-phenylcyclopentanecarboxylate', '1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'citric acid;1-phenylcyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', '2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentane-1-carboxylate; 2-hydroxypropane-1,2,3-tricarboxylic acid', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-oxidanylpropane-1,2,3-tricarboxylic acid', '2-hydroxypropane-1,2,3-tricarboxylic acid;1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'Carbetapentane (citrate)', '23142-01-0', 'carbetapentane', 'Carbetapentane (citrate)', '23142-01-0']	333.230394	3.345290000000001	positive	mcedrug	pluskal_fda_drugs_5005_E13_id
WKSAUQYGYAYLPV-UHFFFAOYSA-N	WKSAUQYGYAYLPV	CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1	CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1	pyrimethamine	"['pyrimethamine', '58-14-0', 'Daraprim', 'Chloridine', '5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine', 'Diaminopyritamin', 'Ethylpyrimidine', 'Pirimecidan', 'Pirimetamin', 'Chloridin', 'Chloridyn', 'Pirimetamina', 'Darachlor', 'Erbaprelina', 'Khloridin', 'Primethamine', 'Pyrimethamin', 'Malocid', 'Malocide', 'Tindurin', 'Pyrimethaminum', 'Darapram', 'Daraprime', 'Malacid', '5-(4-CHLOROPHENYL)-6-ETHYL-2,4-PYRIMIDINEDIAMINE', 'Pyremethamine', 'Daraclor', 'Maloprim', '2,4-Pyrimidinediamine, 5-(4-chlorophenyl)-6-ethyl-', '2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine', 'TCMDC-125860', 'RP 4753', '2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine', 'BW 50-63', '2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine', 'NCI-C01683', ""5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine"", 'GNF-Pf-5586', 'WR 2978', 'Pirimetamina [INN-Spanish]', 'Pyrimethaminum [INN-Latin]', 'NSC-3061', '5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine', 'CCRIS 546', '4753 R.P.', 'NSC 3061', 'EINECS 200-364-2', 'UNII-Z3614QOX8W', 'BRN 0219864', 'CHEBI:8673', 'Z3614QOX8W', 'DTXSID9021217', '2,4-Pyrimidinediamine, 5-(p-chlorophenyl)-6-ethyl-', 'AI3-25005', 'HSDB 8042', 'NSC3061', 'TCMDC-123831', 'CHEMBL36', '5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE', 'RP-4753', 'WR-2978', 'Pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-', 'MLS000028606', 'MLS002701881', 'DTXCID601217', 'Pyrimethamine [USP:INN:BAN:JAN]', '5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine', 'FANSIDAR COMPONENT PYRIMETHAMINE', 'CAS-58-14-0', 'NCGC00016256-08', 'SMR000058714', 'Tinduring', 'PYRIMETHAMINE COMPONENT OF FANSIDAR', 'Pirimetamina [Spanish]', 'Pirimetamina (INN-Spanish)', 'Pyrimethaminum (INN-Latin)', 'PYRIMETHAMINE (IARC)', 'PYRIMETHAMINE [IARC]', 'CP6', 'PYRIMETHAMINE (MART.)', 'PYRIMETHAMINE [MART.]', 'PYRIMETHAMINE (USP-RS)', 'PYRIMETHAMINE [USP-RS]', 'BRD9204', 'BRD-9204', 'Pyrimethamine (USP:INN:BAN:JAN)', 'PYRIMETHAMINE (EP MONOGRAPH)', 'PYRIMETHAMINE [EP MONOGRAPH]', 'PYRIMETHAMINE (USP MONOGRAPH)', 'PYRIMETHAMINE [USP MONOGRAPH]', 'Daraprim (TN)', 'Pyrimethamine (Pyr)', 'SR-01000003150', 'CRL-8131 & Pyrimethamine', 'CRL-8142 & Pyrimethamine', 'Lactoferrin B & Pyrimethamine', 'Lactoferrin H & Pyrimethamine', 'Pyrimethamine (JAN/USP/INN)', 'AZT + Pyrimethamine combination', 'EXR-101', '5-(p-chlorophenyl)-6-ethyl-2,4-diaminopyrimidine', 'Prestwick_504', '5-(4-chlorophenyl)-2,4-diamino-6-ethylpyrimidine', 'MFCD00057350', 'BW 5063', 'Daraclor (Salt/Mix)', 'Spectrum_000906', '4km0', 'CPD000058714', 'Opera_ID_1437', 'Prestwick0_000037', 'Prestwick1_000037', 'Prestwick2_000037', 'Prestwick3_000037', 'Spectrum2_000886', 'Spectrum3_001701', 'Spectrum4_000494', 'Spectrum5_001447', 'PYRIMETHAMINE [MI]', 'PYRIMETHAMINE [INN]', 'PYRIMETHAMINE [JAN]', 'cid_4993', 'NCIOpen2_008313', 'BIDD:PXR0173', 'SCHEMBL25129', 'BSPBio_000133', 'BSPBio_003282', 'KBioGR_001007', 'KBioSS_001386', 'PYRIMETHAMINE [VANDF]', 'MLS001148621', 'MLS002454446', 'BIDD:GT0149', 'DivK1c_000652', 'SPECTRUM1500520', 'SPBio_000672', 'SPBio_002054', 'PYRIMETHAMINE [WHO-DD]', 'PYRIMETHAMINE [WHO-IP]', 'BPBio1_000147', 'GTPL4800', 'BDBM18512', 'HMS502A14', 'KBio1_000652', 'KBio2_001386', 'KBio2_003954', 'KBio2_006522', 'KBio3_002502', 'P01BD01', 'NINDS_000652', 'Pirimecidan;Pirimetamin;RP 4753', 'HMS1568G15', 'HMS1920N12', 'HMS2092E13', 'HMS2095G15', 'HMS2235A17', 'HMS3259C04', 'HMS3371L07', 'HMS3655D09', 'HMS3675P11', 'HMS3712G15', 'HMS3743O05', 'HMS3871I03', 'Pharmakon1600-01500520', 'PYRIMETHAMINE [GREEN BOOK]', 'PYRIMETHAMINE [ORANGE BOOK]', '2, 5-(p-chlorophenyl)-6-ethyl-', '2, 5-(4-chlorophenyl)-6-ethyl-', 'Tox21_110332', 'Tox21_201834', 'Tox21_300129', 'CCG-39626', 'NSC757306', 'PYRIMETHAMINUM [WHO-IP LATIN]', 'AKOS015892534', 'Tox21_110332_1', 'AB02313', 'AC-7879', 'CS-1717', 'DB00205', 'KS-5223', 'NC00528', 'NSC-757306', 'IDI1_000652', 'NCGC00016256-01', 'NCGC00016256-02', 'NCGC00016256-03', 'NCGC00016256-04', 'NCGC00016256-05', 'NCGC00016256-06', 'NCGC00016256-07', 'NCGC00016256-09', 'NCGC00016256-10', 'NCGC00016256-11', 'NCGC00016256-12', 'NCGC00016256-13', 'NCGC00016256-14', 'NCGC00016256-16', 'NCGC00016256-17', 'NCGC00023188-03', 'NCGC00023188-04', 'NCGC00023188-05', 'NCGC00023188-06', 'NCGC00023188-07', 'NCGC00254199-01', 'NCGC00259383-01', 'WLN: T6N CNJ BZ DZ ER DG& F2', 'HY-18062', 'NCI60_002604', 'SBI-0051500.P003', 'AB00052084', 'FT-0631253', 'NS00001824', 'P2037', 'S2006', 'SW196698-3', '5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidine', 'C07391', 'D00488', 'EN300-118717', 'MLS-0002822.0001', '2,4-diamino-5-p-chlorophenyl-6-ethylpyrimidine', 'AB00052084-21', 'AB00052084_22', 'AB00052084_25', '2,4-diamino-5(4-chlorophenyl)-6-ethylpyrimidine', '2,4-Diamono-5-(p-chlorophenyl)-6-ethylpyrimidine', 'A831755', 'L000713', 'Pyrimethamine, VETRANAL(TM), analytical standard', 'Pyrimidine,4-diamino-5-(p-chlorophenyl)-6-ethyl-', 'Q421072', '2,4,-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine', '2,4-diamino-5-(4-chloro-phenyl)-6-ethylpyrimidine', '2,4-diamino-6-ethyl-5-(4-chlorophenyl)pyrimidine', 'Q-201648', 'SR-01000003150-2', 'SR-01000003150-4', 'BRD-K88429204-001-05-4', 'BRD-K88429204-001-18-7', 'BRD-K88429204-001-21-1', 'BRD-K88429204-001-36-9', 'Z1515385085', '5-(P-CHLOROPHENYL)-6-ETHYL-2,4-PYRIMIDINEDIAMINE', 'Pyrimethamine, European Pharmacopoeia (EP) Reference Standard', 'Pyrimethamine, United States Pharmacopeia (USP) Reference Standard', 'pyrimethamine', 'Pyrimethamine', '58-14-0']"	248.082874	1.3278499999999998	positive	mcedrug	pluskal_fda_drugs_5005_E13_id
IENZQIKPVFGBNW-UHFFFAOYSA-N	IENZQIKPVFGBNW	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1	prazosin	['prazosin', '19216-56-9', 'Furazosin', 'Prazosine', 'Prazosinum', 'Prazosina', 'Prazocin', 'Prazosine [INN-French]', 'Prazosinum [INN-Latin]', 'Prazosina [INN-Spanish]', '[3H]-Prazosin', '2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine', 'EINECS 242-885-8', 'UNII-XM03YJ541D', 'Prazosin (INN)', '(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(furan-2-yl)methanone', 'BRN 0768345', 'CHEBI:8364', 'XM03YJ541D', 'DTXSID4049082', 'CHEMBL2', 'Quinazoline, 4-amino-6,7-dimethoxy-2-(4-(2-furoyl)piperazin-1-yl)-', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone', 'Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-furanyl-', 'Minipress (TN)', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)-', '4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazinyl 2-furyl ketone', 'CP-122991', 'DTXCID0029008', '2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine', '5-25-13-00365 (Beilstein Handbook Reference)', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)-', '[3H]prazosin', 'NCGC00016740-13', 'Lentopres', 'PRAZOSIN [INN]', 'Prazosine (INN-French)', 'Prazosinum (INN-Latin)', 'Prazosina (INN-Spanish)', 'Prazosin [INN:BAN]', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](furan-2-yl)methanone', '2-[4-(Furan-2-Ylcarbonyl)piperazin-1-Yl]-6,7-Dimethoxyquinazolin-4-Amine', '2-{4-[(furan-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine', '1-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)-4-(FURAN-2-YLCARBONYL)PIPERAZINE', 'CAS-19216-56-9', '2-(4-(2-furoyl)piperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine', '2-[4-(2-Furoyl)piperazin-1-yl]-4-amino-6,7-dimethoxyquinazoline', 'TNP00312', '[3H]-Furazosin', '[3H]-Minipress', '[3H]-Pratsiol', 'Spectrum_000822', 'Tocris-0623', 'CP-12299', 'PRAZOSIN [MI]', 'PRAZOSIN [VANDF]', 'Prestwick0_000947', 'Prestwick1_000947', 'Prestwick2_000947', 'Prestwick3_000947', 'Spectrum2_001289', 'Spectrum3_000551', 'Spectrum4_000483', 'Spectrum5_001365', 'PRAZOSIN [WHO-DD]', '[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone', 'Oprea1_314778', 'SCHEMBL26524', 'BSPBio_000914', 'BSPBio_001036', 'BSPBio_002221', 'GTPL503', 'KBioGR_000376', 'KBioGR_000965', 'KBioSS_000376', 'KBioSS_001302', 'MLS006011888', 'DivK1c_000375', 'SPBio_001297', 'SPBio_003073', 'BPBio1_001006', 'GTPL5385', 'TERAZOSIN HCL IMPURITY K', 'BCBcMAP01_000227', 'BDBM29568', 'KBio1_000375', 'KBio2_000376', 'KBio2_001302', 'KBio2_002944', 'KBio2_003870', 'KBio2_005512', 'KBio2_006438', 'KBio3_000731', 'KBio3_000732', 'KBio3_001721', 'C02CA01', 'NINDS_000375', 'PRAZOSIN, Prazosin Hydrochloride', 'Bio1_000365', 'Bio1_000854', 'Bio1_001343', 'Bio2_000358', 'Bio2_000838', 'HMS1362D17', 'HMS1792D17', 'HMS1990D17', 'HMS2089G09', 'HMS3403D17', 'HMS3886H03', 'BCP14556', 'HY-B0193', 'Tox21_113646', 's5780', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl) piperazine', '2-[4-(furan-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine', 'AKOS000310009', 'Tox21_113646_1', 'AF-0052', 'DB00457', 'SB17351', 'SDCCGSBI-0051487.P004', '(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)-piperazin-1-yl)(furan-2-yl)methanone', 'IDI1_000375', 'IDI1_002113', 'SMP1_000063', 'NCGC00016740-01', 'NCGC00016740-02', 'NCGC00016740-03', 'NCGC00016740-04', 'NCGC00016740-05', 'NCGC00016740-06', 'NCGC00016740-07', 'NCGC00016740-08', 'NCGC00016740-09', 'NCGC00016740-10', 'NCGC00016740-11', 'NCGC00016740-12', 'NCGC00016740-14', 'NCGC00016740-15', 'NCGC00016740-18', 'NCGC00016740-19', 'NCGC00016740-33', 'NCGC00024324-02', 'NCGC00024324-04', 'NCGC00024324-05', 'NCGC00024324-06', 'NCGC00024324-07', 'NCGC00024324-08', 'NCGC00024324-09', 'NCGC00024324-10', 'NCI60_002417', 'SMR001550197', 'SBI-0051487.P003', 'CAS-19237-84-4', 'AB00053528', 'NS00006462', 'C07368', 'D08411', 'EN300-229477', 'AB00053528-19', 'AB00053528_20', 'AB00053528_21', 'L000666', 'Q425296', 'W-107722', 'BRD-K49111258-001-02-8', 'BRD-K49111258-003-05-7', 'BRD-K49111258-003-16-4', 'Z275127478', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)piperazine', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)4-(2-furoyl)piperazine', '2-[4-(2-Furoyl)-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine #', '6,7-dimethoxy-4-amino-2-[4-(2-furoyl)piperazin-1-yl]quinazoline', 'TERAZOSIN HYDROCHLORIDE DIHYDRATE IMPURITY K [EP IMPURITY]', '2-(4-(2-FUROYL)-1-PIPERAZINYL)-6,7-DIMETHOXY-4-QUINAZOLINAMINE', '[4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](2-furyl)methanone', '[4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)PIPERAZINO](2-FURYL)METHANONE', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-furan-2-ylmethanone', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)- (9CI)', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)- (8CI)', 'XRA', 'Prazosin (hydrochloride)', '19237-84-4', 'prazosin', 'Prazosin (hydrochloride)', '19237-84-4']	383.159354	-0.3845699999999983	both	mcedrug	pluskal_fda_drugs_5005_E13_id
DBHODFSFBXJZNY-UHFFFAOYSA-N	DBHODFSFBXJZNY	OCc1c(Cl)cc(Cl)cc1	OCc1c(Cl)cc(Cl)cc1	2,4-Dichlorobenzyl alcohol	['2,4-Dichlorobenzyl alcohol', '1777-82-8', '(2,4-Dichlorophenyl)methanol', 'Dybenal', 'Rapidosept', 'Dichlorobenzyl alcohol', '2,4-Dichlorobenzenemethanol', 'Benzenemethanol, 2,4-dichloro-', 'Myacide SP', 'Benzyl alcohol, 2,4-dichloro-', 'CHEBI:48220', 'MFCD00004606', 'NSC-15635', 'DTXSID9041362', '1NKX3648J9', 'NCGC00181337-01', 'DTXCID7021362', 'CAS-1777-82-8', '2,4-DICHLOROBENZYLALCOHOL', 'EINECS 217-210-5', 'NSC 15635', 'BRN 1448652', 'UNII-1NKX3648J9', 'AI3-20619', 'benzylalcohol,2,4-dichloro-', 'SCHEMBL41323', 'CHEMBL3184437', '(2,4-Dichlorophenyl)methanol #', 'DAlc2-H_000039', '2,4-Dichlorobenzyl alcohol, 99%', 'DICHLOROBENZYL ALCOHOL [II]', 'DICHLOROBENZYL ALCOHOL [MI]', 'NSC15635', 'Tox21_112796', 'Tox21_300895', 'BDBM50498198', 'DICHLOROBENZYL ALCOHOL [INCI]', 's6067', 'DICHLOROBENZYL ALCOHOL [VANDF]', 'AKOS000248902', 'DICHLOROBENZYL ALCOHOL [MART.]', 'Tox21_112796_1', 'AM81457', 'DB13269', 'DICHLOROBENZYL ALCOHOL [WHO-DD]', 'HY-W039454', 'PS-5315', 'NCGC00181337-02', 'NCGC00181337-03', 'NCGC00254799-01', 'AC-10679', 'SY015811', 'A3942', 'CS-0097299', 'D1837', 'NS00003371', 'EN300-97623', '2,4-DICHLOROBENZYL ALCOHOL [EP MONOGRAPH]', 'Q209202', 'SR-01000944729', 'SR-01000944729-1', 'W-107827', '(2,4-dichlorophenyl)methanol;2,4-Dichlorobenzyl alcohol', 'Z111479786', '2,4-Dichlorobenzyl alcohol, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H', '2,4-Dichlorobenzyl alcohol', '2,4-Dichlorobenzyl alcohol', '1777-82-8']	175.97957	2.4309900000000004	missing	mcedrug	pluskal_fda_drugs_5005_E13_id
LNHWXBUNXOXMRL-VWLOTQADSA-N	LNHWXBUNXOXMRL	CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O	Belotecan	"['Belotecan', 'Camtobell', '256411-32-2', 'Belotecan [INN]', 'Belotecan free base', '27Z82M2G1N', '256411-32-2 (free base)', 'CKD 602', ""(4S)-4-Ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1,12-dihydro-14H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H)-dione"", ""(S)-4-Ethyl-4-hydroxy-11-[2-(isopropylamino)ethyl]-3,4,12,14-tetrahydro-1H-pyrano[3',4'"", 'Belotecan HCl salt', ""(S)-4-Ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'CKD602', 'UNII-27Z82M2G1N', 'BELOTECAN [MI]', 'BELOTECAN [MART.]', 'BELOTECAN [WHO-DD]', 'SCHEMBL18983', 'CHEMBL2111084', 'DTXSID60180332', 'CHEBI:135702', 'BCP08118', 'EX-A5717', 'DB12459', ""(S)-4-Ethyl-4-hydroxy-11-[2-(isopropylamino)ethyl]-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione"", 'BP-29352', 'HY-13566', 'CS-0007189', 'NS00069342', 'Q4884574', '(19S)-19-ethyl-19-hydroxy-10-[2-(propan-2-ylamino)ethyl]-17-oxa-3, 13-diazapentacyclo[11.8.0.02, 11.04, 9.015, 20]henicosa-1(21), 2, 4, 6, 8, 10, 15(20)-heptaene-14, 18-dione', '(19S)-19-ethyl-19-hydroxy-10-[2-(propan-2-ylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', ""(4S)-4-ETHYL-4-HYDROXY-11-(2-((1-METHYLETHYL)AMINO)ETHYL)-1,12-DIHYDRO-14H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H)-DIONE"", ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 4-ETHYL-4-HYDROXY-11-(2-((1-METHYLETHYL)AMINO)ETHYL)-, (4S)-"", 'Belotecan (hydrochloride)', '213819-48-8', 'Belotecan', 'Belotecan (hydrochloride)', '213819-48-8']"	433.200156	2.4927100000000006	both	mcedrug	pluskal_fda_drugs_5005_E14_id
ZSBXGIUJOOQZMP-BHPKHCPMSA-N	ZSBXGIUJOOQZMP	O=C1CCCC2C3CCCN4CCCC(CN12)C34	O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34	Sophoridine	"['Sophoridine', '6882-68-4', 'Sophoridin', '5-Epidihydrosophocarpine', 'Dihydro-5-episophocarpine', '(5-beta)-Matridin-15-one', 'W5S1M800J7', '6882-68-4 (free)', ""(41S,7aR,13aR,13bR)-dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one"", 'd-Sophoridine', 'C15H24N2O', '(+)-Matrine', '(-)Sophoridine', ""(41S,7aR,13aR,13bR)-Dodecahydro-1H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10(41H)-one"", 'Matridin-15-one, (5-beta)-', 'UNII-W5S1M800J7', '6-Allomatrine', 'Sophoridine,(S)', '6.beta.-Matrine', 'Tetrahydroisosophoramine', '(-)-SOPHORIDINE', 'SOPHORIDINE [WHO-DD]', 'MLS006011816', 'SCHEMBL564578', 'CHEMBL1824581', 'DTXSID60218927', 'ZSBXGIUJOOQZMP-BHPKHCPMSA-N', 'HMS3885C12', 'Matridin-15-one, (6.beta.)-', 'HY-N1373', 'MFCD00238686', 's3895', 'AKOS004119815', 'CCG-266944', 'DS-3313', '1ST40361', 'AC-11149', 'SMR000445708', 'CS-0016780', 'M3093', 'J-524280', 'Q-100773', 'Q27292355', '(1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one', ""1H,5H,10H-DIPYRIDO(2,1-F:3',2',1'-IJ)(1,6)NAPHTHYRIDIN-10-ONE, DODECAHYDRO-, (7AR-(7A.ALPHA.,13A.ALPHA.,13B.BETA.,13C.BETA.))-"", 'Sophoridine', 'Sophoridine', '6882-68-4']"	248.188863	1.8717	positive	mcedrug	pluskal_fda_drugs_5005_E14_id
YIQPUIGJQJDJOS-UHFFFAOYSA-N	YIQPUIGJQJDJOS	c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1	c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1	Plerixafor	"['Plerixafor', '110078-46-1', 'Mozobil', 'AMD3100', '1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene', 'Amd 3100', 'bicyclam JM-2987', 'SDZ SID 791', 'Plerixafor hydrochloride', 'plerixafor (amd3100)', 'AMD-3100', 'JM3100', 'plerixaforum', 'JKL 169', 'JM 3100', '1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane', 'UNII-S915P5499N', 'JM-3100', 'S915P5499N', 'CHEMBL18442', 'CHEBI:125354', 'DTXSID70869520', ""1,1'-[1,4-Phenylenebis(methylene)]bis-1,4,8,11-tetraazacyclotetradecane"", 'MFCD05662218', 'SID791', '1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane', ""1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]"", ""1,4,8,11-Tetraazacyclotetradecane, 1,1'-(1,4-phenylenebis(methylene))bis-"", 'PLERIXAFOR (MART.)', 'PLERIXAFOR [MART.]', ""1,1'-(benzene-1,4-diyldimethanediyl)bis(1,4,8,11-tetraazacyclotetradecane)"", ""1,1'-(1,4-PHENYLENEBIS(METHYLENE))BIS-1,4,8,11-TETRAAZACYCLOTETRADECANE"", 'Mozobil (TN)', 'Plerixafor [USAN]', 'Plerixafor [USAN:INN:BAN]', ""1,1'-(1,4-phenylenebis(methylene))bis(1,4,8,11-tetraazacyclotetradecane)"", ""1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)"", 'GNA & AMD-3100', 'HHA & AMD-3100', '1-((4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl)methyl)-1,4,8,11-tetrazacyclotetradecane', 'JM 2987', 'PLERIXAFOR [MI]', 'PLERIXAFOR [INN]', 'PLERIXAFOR [JAN]', 'PLERIXAFOR [VANDF]', 'PLERIXAFOR [WHO-DD]', 'SCHEMBL19038', 'GTPL844', 'Plerixafor (JAN/USAN/INN)', 'PLERIXAFOR [EMA EPAR]', 'PLERIXAFOR [ORANGE BOOK]', 'DTXCID60817494', 'L03AX16', 'AMD-3100 (CXCR4)', 'YIQPUIGJQJDJOS-UHFFFAOYSA-N', 'BCPP000104', 'BCP02337', 'EX-A1762', 'BDBM50035696', 'NSC754363', 'NSC761388', 's8030', ""1,1'-(1,4-phenylenebis-(methylene))-bis-1,4,8,11-tetraazacyclotetradecane"", ""1,1'-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-tetraaza-cyclotetradecane}"", 'AKOS005266706', 'CCG-269710', 'CS-0451', 'DB06809', 'NSC-754363', 'NSC-761388', 'NCGC00165722-01', 'NCGC00165722-02', 'NCGC00165722-03', ""1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] & Galanthus nivalis agglutinin (GNA)"", 'AC-26837', 'AS-42504', 'HY-10046', 'SY042073', 'NS00004748', 'P2678', 'A25446', 'D08971', 'EN300-187119', 'AB01566900_01', 'A809618', 'L000104', 'Q905835', 'SR-01000941593', 'J-503718', 'SR-01000941593-1', ""11''''-xylyl bis-1,4,8,11-tetraazacyclotetradecane"", 'BRD-K33240821-367-01-8', 'Z1889837352', ""1,1'-(1,4-Phenylenebis(methylene))-bis-1,4,8,11-tetraazacyclotetradecane"", ""1,1'-(1,4-Phenylenebismethylene)bis(1,4,8,11-tetraazacyclotetradecane)"", ""1,1''''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-tetraaza-cyclotetradecane}"", ""1,1'[1,4-phenylene-bis-(methylene)]-bis-1,4,8,11-tetraazacyclotetradecane"", ""1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] & Hippeastrum hybrid agglutinin( HHA)"", '1,4,8,11-tetraazacyclotetradecanyl[4-(1,4,8,11-tetraazacyclotetradecanylmethyl)phenyl]methane', '1,4,8,11-tetraazacyclotetradecanyl[4-(1,4,8,11-tetraazacyclotetradecanylmethyl)phenyl]methane(8HBr.2H2O)', '1,4-bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrochloride;Plerixafor octahydrochloride', '1-({4-[(1,4,8,11-tetraazacyclotetradecan-1-yl)methyl]phenyl}methyl)-1,4,8,11-tetraazacyclotetradecane', '11-{4-[4,8, 11-1,4,8,11tetraaza-cyclotetradec-1-ylmethyl]-benzyl}-1,4,8,11tetraaza-cyclotetradecane-1,4,8-tricarboxylic acid tri-tert-butyl ester', '155148-31-5', 'Plerixafor Octahydrochloride', 'Plerixafor hcl', 'AMD 3100 octahydrochloride', 'Plerixafor 8HCl (AMD3100 8HCl)', 'Sid 791', 'Plerixafor 8HCl', 'AMD3100 octahydrochloride', 'Plerixafor (octahydrochloride)', '1,4-bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrochloride', 'AMD3100 octahydrochloride hydrate', 'SDZ-SID-791', 'SID791 octahydrochloride', 'JM3100 octahydrochloride', 'Bicyclam', 'Plerixafor Hydrochloride (1:8)', ""1,1'-(1,4-Phenylenebis(methylene))bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride"", 'OD49913540', '155148-31-5 (HCl)', ""1,1'-[1,4-Phenylenebis(methylene)]bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride"", '1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;octahydrochloride', 'C28H54N8.8HCl', 'UNII-OD49913540', 'AMD-3100 Octahydrochloride', 'JM 3100 8HCl', 'CHEMBL2311028', 'Plerixafor 8HCl (DB06809)', 'DTXSID20935148', 'UEUPDYPUTTUXLJ-UHFFFAOYSA-N', 'BCP11743', 'HB2739', 'AKOS017343984', 'CCG-270485', 'CS-0321', ""1,4,8,11-Tetraazacyclotetradecane, 1,1'-(1,4-phenylenebis(methylene))bis-, octahydrochloride"", 'AC-32780', 'AS-19545', 'HY-50912', 'P2620', 'PLERIXAFOR OCTAHYDROCHLORIDE [WHO-DD]', 'A11761', 'Q27285584', 'CXCR4 Antagonist I, AMD3100 - CAS 155148-31-5', '1,4-bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzeneoctahydrochloride', ""1,1'-[1,4-Phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)--hydrogen chloride (1/8)"", ""1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE] HCL (1:8)"", ""1,1'-[1,4-Phenylenebis-(methylene)]- bis-(1,4,8,11-tetraazacyclotetradecane) octahydrochloride"", ""1,1'-[1,4-Phenylenebis-(methylene)]-bis-(1,4,8,11-tetraazacyclotetradecane) octahydrochloride"", 'Plerixafor', 'Plerixafor (octahydrochloride)', '155148-31-5']"	502.447144	0.3063800000000063	positive	mcedrug	pluskal_fda_drugs_5005_E14_id
CIWBSHSKHKDKBQ-JLAZNSOCSA-N	CIWBSHSKHKDKBQ	O=C1OC(C(O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	l-ascorbic acid	['l-ascorbic acid', 'ascorbic acid', 'vitamin C', '50-81-7', 'L-ascorbate', 'Ascoltin', 'ascorbate', 'L(+)-Ascorbic acid', 'Ascorbicap', 'Cevitamic acid', 'Laroscorbine', 'Testascorbic', 'Allercorb', 'Ascorbajen', 'Ascorbutina', 'Ascorteal', 'Ascorvit', 'Cantaxin', 'Cebicure', 'Cegiolan', 'Celaskon', 'Cenetone', 'Cenolate', 'Cescorbat', 'Cetemican', 'Cevatine', 'Cevitamin', 'Citriscorb', 'Colascor', 'Concemin', 'Lemascorb', 'Proscorbin', 'Roscorbic', 'Secorbate', 'Viforcit', 'Viscorin', 'Vitacimin', 'Vitamisin', 'Vitascorbol', 'Adenex', 'Ascorb', 'Ascorin', 'Cantan', 'Cebion', 'Cebione', 'Ceglion', 'Cemagyl', 'Cemill', 'Cereon', 'Cergona', 'Cetamid', 'Cevimin', 'Cevital', 'Cevitan', 'Cevitex', 'Ciamin', 'Hybrin', 'Redoxon', 'Ribena', 'Vicelat', 'Vitace', 'Vitacee', 'Vitacin', 'Cebid', 'Cecon', 'Celin', 'Cevex', 'Cipca', 'Hicee', 'Xitix', 'Davitamon C', 'Arco-cee', 'Planavit C', 'Catavin C', 'Ce lent', 'Liqui-Cee', 'Vicomin C', 'Cee-Vite', 'Cevi-Bid', 'Natrascorb', 'Scorbacid', 'Scorbu-C', 'Duoscorb', 'C-Level', 'C-Vimin', 'Cetane-Caps TD', 'Cewin', 'C-Long', 'C-Quin', 'C-Span', 'Meri-C', 'Cee-Caps TD', 'Cevalin', 'Antiscorbic vitamin', '3-Oxo-L-gulofuranolactone', 'L-Lyxoascorbic acid', 'L-Xyloascorbic acid', 'Ce-Mi-Lin', 'Acidum ascorbicum', 'Antiscorbutic vitamin', 'Natrascorb injectable', 'IDO-C', 'Cetane-Caps TC', 'Acidum ascorbinicum', 'CE-VI-Sol', '3-Keto-L-gulofuranolactone', 'L-(+)-Ascorbic Acid', 'Kyselina askorbova', 'Dora-C-500', 'Ascor-B.I.D.', 'Ascorbicab', '(R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Acido ascorbico', 'Acide ascorbique', 'Cortalex', 'Ferancee', 'Stuartinic', 'Tolfrinic', 'L-Threoascorbic acid', 'Caswell No. 061B', 'Antiscorbutic factor', 'FEMA No. 2109', 'L-3-Ketothreohexuronic acid lactone', 'Ascorbinsaeure', '(+)-Ascorbic acid', 'Chromagen', 'Kyselina askorbova [Czech]', 'Ascor', 'NCI-C54808', 'Ascorbicum acidum', 'Ferrous ascorbate', 'Acide ascorbique [INN-French]', 'Acido ascorbico [INN-Spanish]', 'Acidum ascorbicum [INN-Latin]', 'Sodascorbate', 'CCRIS 57', 'L-threo-Hex-2-enonic acid, gamma-lactone', 'L-threo-Ascorbic acid', 'Chewcee', 'Citrovit', 'HSDB 818', 'Juvamine', '3-Oxo-L-gulofuranolactone (enol form)', 'Vasc', 'UNII-PQ6CK8PD0R', 'PQ6CK8PD0R', 'Rovimix C', 'Scorbu C', 'EINECS 200-066-2', 'NSC 33832', 'Ascorbic acid, l-', 'Cetebe', 'Ascorbin', 'Ronotec 100', 'Ascorbyl radical', 'INS NO.300', 'DTXSID5020106', 'Rontex 100', 'CHEBI:29073', 'INS-300', 'Hex-2-enonic acid gamma-lactone, L-threo-', 'E-300', 'L-Ascorbic acid (GMP)', 'MFCD00064328', 'NSC-33832', 'Iron(II) ascorbate', 'NSC-218455', 'component of E and C-Level', 'component of Endoglobin Forte', 'E300', 'DTXCID90106', 'Vitamin c (as ascorbic acid)', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one', 'Ascorbic acid [USP:INN:BAN:JAN]', 'component of Cortalex', 'component of Ferancee', 'NSC 218455', '6730-29-6', 'cevibid', 'NCGC00164357-01', 'Ester-C', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one', 'ASCORBIC ACID (II)', 'ASCORBIC ACID [II]', 'L-Ascorbic acid 1000 microg/mL in Acetonitrile', 'Ascorbinsaure', 'Kangbingfeng', '53262-66-1', 'Ceklin', 'ASCORBIC ACID (MART.)', 'ASCORBIC ACID [MART.]', 'Acide ascorbique (INN-French)', 'Acido ascorbico (INN-Spanish)', 'Acidum ascorbicum (INN-Latin)', 'ASCORBIC ACID (USP-RS)', 'ASCORBIC ACID [USP-RS]', 'Parentrovite', 'Cell C', 'NSC33832', 'Ascorbic acid (USP:INN:BAN:JAN)', 'Viscorin 100M', 'ASCORBIC ACID (EP MONOGRAPH)', 'ASCORBIC ACID [EP MONOGRAPH]', 'ASCORBIC ACID (USP MONOGRAPH)', 'ASCORBIC ACID [USP MONOGRAPH]', 'Suncoat VC 40', 'Acid, Ascorbic', '(5R)-5-((1S)-1,2-DIHYDROXYETHYL)-3,4-DIHYDROXYFURAN-2(5H)-ONE', 'Ascorbicap (TN)', 'Xyloascorbic acid, L-', 'Ascoltin (TN)', '[14C]ascorbic acid', 'Ascorbic acid [BAN:INN:JAN]', '[14C]-ascorbic acid', 'ascorbic acid (vit C)', 'L-Ascorbic acid, meets USP testing specifications', '2-(1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3-one', 'DTXSID7048112', 'Ascorbinezuur', 'Cevitamate', 'Asorbicap', 'Clairfore', 'CleanFlex', 'L-lyxoascorbate', 'L-xyloascorbate', '.Ascorbinsaure', 'New Clairfore', 'vitamine C', 'Vitamina C', '3eka', 'Ester C', '(+)-ascorbate', 'L(+)-ascorbate', 'L-threo-hex-2-enono-1,4-lactone', 'HICELl', 'L-Ascorbic acid, free radical form', 'L-(+)-ascorbate', 'Vitamin C,(S)', 'E 300', 'Ascorbic Acid1505', 'NEO-VALDRIN', 'VITA RICH', 'Dr Cellapy SR Premium', 'VIT C', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one', 'Prestwick3_000325', 'L-Ascorbic acid, 99%', 'ASCOR (TN)', 'SCHEMBL785', 'hex-1-enofuranos-3-ulose', 'bmse000182', 'VITAMIN C [VANDF]', 'Vitamin C (Ascorbic acid)', 'ASCORBIC ACID [MI]', 'SCHEMBL4430', 'ASCORBIC ACID [FCC]', 'ASCORBIC ACID [INN]', 'ASCORBIC ACID [JAN]', 'L-Ascorbic acid, FCC, FG', 'L-Ascorbic Acid, Free Acid', 'ASCORBIC ACID [FHFI]', 'ASCORBIC ACID [HSDB]', 'ASCORBIC ACID [INCI]', 'BSPBio_000329', '(r)-5-(1,2-dihydroxy-ethyl)-3,4-dihydroxy-5h-furan-2-one', 'MLS002153776', 'AROMACURA SHOWER FILTER', 'ASCORBIC ACID [VANDF]', 'CHEMBL40274', 'L-Ascorbic acid, cell culture', 'BPBio1_000363', 'GTPL4532', 'GTPL4781', 'L-Ascorbic acid, reagent grade', 'ASCORBIC ACID [WHO-DD]', 'ASCORBIC ACID [WHO-IP]', 'L-Ascorbic acid, >=99.0%', 'CHEBI:22652', 'HY-B0166G', 'DTXCID50820452', 'DTXSID50986567', 'Ascorbic acid (JP17/USP/INN)', 'CHEBI:176783', 'HMS2096A11', 'HMS2231N16', 'HMS3713A11', 'L-Ascorbic acid ACS reagent grade', '(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxy-furan-3-one', 'ASCORBIC ACID [ORANGE BOOK]', 'BCP27915', 'HY-B0166', 'L-Threoascorbic acid,Antiscorbutic factor,Vitamin C;(R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Tox21_110315', 'Tox21_112104', 'Tox21_202127', 'Tox21_302958', 'gamma-lactone L-threo-Hex-2-enonate', 'HB1238', 'L-Ascorbic acid, analytical standard', 'L-Ascorbic acid, AR, >=99.5%', 's3114', 'AKOS016843589', 'Tox21_112104_1', 'CCG-207946', 'DB00126', 'L-Ascorbic acid, mixt. with vitamin B', 'ACIDUM ASCORBICUM [WHO-IP LATIN]', 'gamma-lactone L-threo-Hex-2-enonic acid', 'L-Ascorbic acid, ACS reagent, >=99%', 'NCGC00091517-01', 'NCGC00091517-02', 'NCGC00091517-03', 'NCGC00091517-06', 'NCGC00188972-01', 'NCGC00256504-01', 'NCGC00259676-01', 'BP-12831', 'SMR001233160', 'L-Ascorbic acid, plant cell culture tested', 'L-Ascorbic acid, reagent grade, crystalline', 'A0537', 'AB00376923', 'Ascorbic Acid (L-Ascorbic Acid; Vitamin C)', 'CS-0626121', 'NS00001126', 'SW198791-2', 'L-Ascorbic acid, BioUltra, >=99.5% (RT)', 'L-Ascorbic acid, tested according to Ph.Eur.', 'C00072', 'D00018', 'E80759', 'EN300-708766', 'L-Ascorbic acid, p.a., ACS reagent, 99.0%', '2,3-DEHYDRO-L-THREO-HEXONO-1,4-LACTONE', 'AB00376923_04', 'AB00376923_05', 'Celladix C.E.F ADVANCED BRIGHTENING AMPOULE', 'L-Ascorbic acid, JIS special grade, >=99.0%', 'L-Ascorbic acid, Vetec(TM) reagent grade, 99%', 'L-Ascorbic acid, BioXtra, >=99.0%, crystalline', 'Q199678', '2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one', 'L-Ascorbic acid, puriss. p.a., >=99.0% (RT)', 'Q27101942', '47A605F0-4187-47A8-B0CE-F9E7DA1B0076', 'L-Ascorbic acid, p.a., ACS reagent, reag. ISO, 99.7%', 'Ascorbic acid, British Pharmacopoeia (BP) Reference Standard', 'Ascorbic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Ascorbic acid, certified reference material, TraceCERT(R)', 'L-Ascorbic acid, powder, cell culture tested, gamma-irradiated', 'Ascorbic acid, United States Pharmacopeia (USP) Reference Standard', '4-((E)-2-[(2-HYDROXYETHYL)SULFANYL]DIAZENYL)BENZENECARBOXYLICACID', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)', 'L-Ascorbic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99%', 'L-Ascorbic acid, suitable for cell culture, suitable for plant cell culture, >=98%', 'L-Ascorbic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.7-100.5% (oxidimetric)', 'SODIUM ASCORBATE', '134-03-2', 'Sodium L-ascorbate', 'L-Ascorbic acid sodium salt', 'Vitamin C sodium', 'Monosodium L-ascorbate', 'Ascorbicin', 'Ascorbic acid sodium salt', 'Natrii ascorbas', 'Vitamin C Sodium Salt', 'Iskia-C', 'Natri-C', 'Ascorbate de sodium', '(+)-Sodium L-ascorbate', 'L-Ascorbic acid, monosodium salt', 'Vitamin C, sodium salt', 'L-Ascorbic acid sodium', '3-Oxo-L-gulofuranolactone sodium', 'MFCD00082340', 'INS NO.301', 'L(+)-Ascorbic acid sodium salt', 'INS-301', 'S033EH8359', 'L-Ascorbic acid (sodium salt)', 'DTXSID0020105', 'E-301', 'CHEBI:113451', 'l-Ascorbate, sodium', 'Sodium (R)-2-((S)-1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate', 'Cebitate', 'Aminofenitrooxon', 'sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate', 'sodium (L)-ascorbate', 'sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate', 'SODIUM ASCORBATE (II)', 'SODIUM ASCORBATE [II]', 'SODIUM ASCORBATE (MART.)', 'SODIUM ASCORBATE [MART.]', 'sodiumascorbate', 'SODIUM ASCORBATE (USP-RS)', 'SODIUM ASCORBATE [USP-RS]', 'Ascorbato sodico', 'Ascorbato sodico [DCIT]', 'SODIUM ASCORBATE (EP MONOGRAPH)', 'SODIUM ASCORBATE [EP MONOGRAPH]', 'SODIUM ASCORBATE (USP MONOGRAPH)', 'SODIUM ASCORBATE [USP MONOGRAPH]', 'Monosodium Ascorbate', 'Natrii ascorbas [INN-Latin]', 'Ascorbic acid sodium derivative', 'CCRIS 3291', 'HSDB 694', 'HBL 508', 'Ascorbate de sodium [INN-French]', 'EINECS 205-126-1', 'Tianafacacid', 'Sodium ascorbate [USP:INN]', 'UNII-S033EH8359', 'Sodium derivative of 3-oxo-L-gulofuranolactone', 'Ascorbate, Sodium', 'sodium (2R)-2-((1S)-1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate', 'Sodium ascorbate; Sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate', '(+)-Sodium L-ascorbate;Vitamin C sodium salt;Sodium L-ascorbate', 'E301', 'sodium L-ascorbate salt', 'VITA-JEC C', 'EC 205-126-1', 'SCHEMBL3745', 'ASK-P 10KR', 'DTXCID60105', 'L(+)Ascorbic acid sodium salt', 'SODIUM ASCORBATE [FCC]', 'SODIUM ASCORBATE [INN]', 'CHEMBL591665', 'SODIUM ASCORBATE [HSDB]', 'SODIUM ASCORBATE [INCI]', 'SODIUM ASCORBATE [VANDF]', 'HY-B0166A', 'SODIUM ASCORBATE [WHO-DD]', 'L-Ascorbic Acid Sodium Salt,(S)', 'Tox21_300556', 'AKOS015895058', 'L-Ascorbic acid, sodium salt (1:1)', 'SODIUM ASCORBATE [ORANGE BOOK]', 'ASCORBIC ACID SODIUM SALT [MI]', 'CS-6063', 'DB14482', '3-Keto-L-gulofuranlactone sodium enolate', 'NCGC00254355-01', 'BP-30077', 'CAS-134-03-2', 'A0539', 'E80761', 'EN300-221566', 'A806721', 'Q424551', 'J-006471', '2,3-Didehydro-L-theo-hexono-1,4-lactone sodium enolate', 'Z1255486556', 'sodium (2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-4-oxidanyl-5-oxidanylidene-2H-furan-3-olate', 'Sodium(R)-2-((S)-1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate', 'sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate', 'l-ascorbic acid', 'L-Ascorbic acid (sodium salt)', '134-03-2']	176.032088	-1.4073999999999995	missing	mcedrug	pluskal_fda_drugs_5005_E14_id
URKOMYMAXPYINW-UHFFFAOYSA-N	URKOMYMAXPYINW	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	quetiapine	['quetiapine', '111974-69-7', 'Seroquel', 'Quetiapine fumarate', 'Norsic', 'Co-Quetiapine', 'quetiapina', 'quetiapinum', 'BGL0JSY5SI', 'UNII-BGL0JSY5SI', 'Quetiapine extended release', '2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol', 'Quetiapine (INN)', 'NSC-758918', 'CHEBI:8707', 'DTXSID9023546', 'HSDB 7557', '2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol', 'Quetiapine-d4Hemifumarate', 'CHEMBL716', '2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol', 'Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-', 'DTXCID903546', 'ICI 204636', 'FK949E', 'NSC 758918', 'NCGC00095911-03', 'QUETIAPINE [INN]', '2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol', 'Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-', 'Quetiapine [INN:BAN]', '2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol', '2-{[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethyl]oxy}ethanol', '(E)-2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol', '2-(2-(4-DIBENZO(B,F)(1,4)THIAZEPIN-11-YLPIPERAZIN-1-YL)ETHOXY)ETHANOL', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', 'SMR000550491', 'Norsic (TN)', 'Seroquel (Fumarate)', 'CAS-111974-69-7', 'SR-01000759335', 'ZM-204636', 'Ketipinor', 'Quetiapin', 'QUETIAPINE [MI]', 'QUETIAPINE [HSDB]', 'QUETIAPINE [VANDF]', 'GTPL50', 'SCHEMBL7932', 'QUETIAPINE [WHO-DD]', 'MLS001165710', 'MLS001195658', 'BIDD:GT0279', 'SPECTRUM1505187', 'URKOMYMAXPYINW-UHFFFAOYSA-', 'N05AH04', 'HMS2093K06', 'HMS2231O11', 'HMS3372B05', 'HMS3744E21', 'HMS3886C22', 'Pharmakon1600-01505187', 'BCP23508', 'Tox21_111537', 'BDBM50095890', 'ICI204636', 'MFCD00866699', 'NSC758918', 'NSC801189', 's5741', '11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepine', 'AKOS003588973', 'Tox21_111537_1', 'CCG-213347', 'CS-1171', 'DB01224', 'NSC-801189', 'MRF-0000010', 'NCGC00095911-01', 'NCGC00095911-04', 'NCGC00095911-06', 'AS-35258', 'HY-14544', 'SBI-0206776.P001', 'FT-0658790', 'NS00010395', 'C07397', 'D08456', 'EN300-708802', 'AB00640033-09', 'AB00640033-10', 'AB00640033_11', 'AB00640033_12', 'A802457', 'L001200', 'Q408535', 'SR-01000759335-5', 'SR-01000759335-7', 'BRD-K68867920-001-05-2', '2-(2-(4-dibenzo[b,f]-[1,4]thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-dibenzo[b,f][1,4] thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethan-1-ol', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', 'InChI=1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2', 'quetiapine', 'Quetiapine', '111974-69-7']	383.166748	2.2046600000000005	positive	mcedrug	pluskal_fda_drugs_5005_E14_id
WYJAPUKIYAZSEM-MOPGFXCFSA-N	WYJAPUKIYAZSEM	CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41	CC[C@@]12CCCN3CCc4c([C@@H]31)n(C(=O)C2)c1ccccc41	Vinburnine	['Vinburnine', '(-)-Eburnamonine', '4880-88-0', 'Vincamone', 'eburnamonine', 'l-Eburnamonine', 'Eburnal', 'Eburnamonine (-)', 'Vinburnine [INN]', 'Vincanorine', 'DL-Eburnamonine', 'Eburnamonine (-)-form', '(+/-)-Vincamone', '(+/-)-Eburnamonine', 'Vinburnine, (+/-)-', 'CH-846', 'Eburnamonine (+/-)-form [MI]', '2580-88-3', 'NSC-322920', 'Eburnamenin-14(15H)-one, (+/-)-', 'CHEBI:4740', 'G54D0HMY25', 'DTXSID6045119', '3.alpha.,16.alpha.-eburnamonine', '64UB2942IE', 'Vinburnine (INN)', 'NSC322920', 'Eburnal ritardo', 'cis-Vincamone', '(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one', 'Vincamona [Spanish]', 'DTXCID4025119', 'Vinburnina', 'Vinburninum', 'Vincamona', 'Vinburninum [INN-Latin]', 'Vinburnina [INN-Spanish]', '(-)-Eburnamonina', '(-)-Eburnamonina [Spanish]', '(-)-Vincamone', '3-alpha,16-alpha-Eburnamonine', 'MLS000758467', 'EINECS 225-490-5', 'CH 846', 'NSC 322920', '3alpha,16alpha-Eburnamonine', 'UNII-G54D0HMY25', 'Eburnalritardo', 'UNII-64UB2942IE', '(3alpha,16alpha)-Eburnamenin-14(15H)-one', '(3-alpha,16-alpha)-Eburnamin-14(15H)-one', 'Eburnamin-14(15H)-one, (3-alpha,16-alpha)-', 'NCGC00014750-02', 'Cervoxan (TN)', 'Prestwick_189', 'CAS-4880-88-0', 'Spectrum_000379', 'Prestwick0_000607', 'Prestwick1_000607', 'Prestwick2_000607', 'Prestwick3_000607', 'Spectrum2_001504', 'Spectrum3_001199', 'Spectrum4_000751', 'Spectrum5_000938', 'VINBURNINE [MART.]', 'NCIStruc1_000941', 'NCIStruc2_000870', 'VINBURNINE [WHO-DD]', 'BSPBio_000514', 'BSPBio_002877', 'GTPL345', 'KBioGR_001102', 'KBioSS_000859', 'MLS002153906', 'DivK1c_000411', 'SCHEMBL456385', 'SPBio_001547', 'SPBio_002733', 'BPBio1_000566', 'MEGxp0_001871', 'CHEMBL1892145', 'ACon1_000004', 'HMS501E13', 'KBio1_000411', 'KBio2_000859', 'KBio2_003427', 'KBio2_005995', 'KBio3_002377', 'NINDS_000411', 'HMS1569J16', 'HMS2096J16', 'HMS2233K13', 'HMS3713J16', 'BCP02373', 'HY-B1180', 'Tox21_110060', 'CCG-36740', 'EBURNAMONINE (-)-FORM [MI]', 'NCI322920', 's5681', 'AKOS015896486', 'Tox21_110060_1', 'CS-4789', 'DB13793', 'FD10193', 'IDI1_000411', 'NCGC00262533-02', 'NCGC00262533-03', 'AC-26459', 'BS-16859', 'NCI60_002800', 'SMR001233255', 'SBI-0051740.P002', 'Eburnamenin-14(15H)-one, (3a,16a)-', 'NS00003481', 'C09149', 'D08676', 'A871877', 'Q2526386', 'BRD-K40227168-001-03-8', 'BRD-K40227168-001-06-1', '(3alpha,16alpha)-Eburnamenin-14(15H)-one, Vincamone]', '(31S,6aS)-6a-ethyl-31,4,5,6,6a,7-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-8(2H)-one', '(41S,13aS)-13a-Ethyl-2,3,5,6,13,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-12(41H)-one', 'Vinburnine', 'Vinburnine', '4880-88-0']	294.173213	3.236760000000002	positive	mcedrug	pluskal_fda_drugs_5005_E14_id
CFJMRBQWBDQYMK-UHFFFAOYSA-N	CFJMRBQWBDQYMK	CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1	CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1	carbetapentane	['carbetapentane', 'Pentoxyverine', '77-23-6', 'Pentoxyverin', 'Pentoxiverin', 'Atussil', 'U.C.B. 2543', '2-(2-(diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate', 'CHEMBL73234', 'DTXSID9022734', '2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate', '2-(Diethylaminoethoxy)ethyl 1-phenyl-1-cyclopentanecarboxylate', '2-(Diethylaminoethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate', '1-Phenylcyclopentane-1-carboxylic acid diethylaminoethoxyethyl ester', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate', '1-Phenylcyclopentanecarboxylic acid,2-(2-(diethylamino)ethoxy)ethyl ester', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl ester', 'Ethanol, 2-(2-(diethylamino)ethoxy)-, 1-phenylcyclopentanecarboxylate (ester)', 'Pentoxyverine (INN)', '32C726X12W', 'NCGC00024595-03', 'Pentoxiverinum', 'Sedotussin (TN)', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester', 'PENTOXYVERINE [INN]', 'DTXCID102734', 'Pentoxiverina', 'Pentoxiverine', 'Pentoxyverinum', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate', 'Pentoxyverine [INN:BAN]', '1-Phenyl-1-cyclopentanecarboxylate', 'CAS-77-23-6', 'Pentoxyverinum [INN-Latin]', 'Pentoxiverina [INN-Spanish]', 'HSDB 3299', 'UCB 2543', 'EINECS 201-014-1', 'BRN 2299701', 'PENTOXYVERINE (BASE)', 'Sedotussin', 'UNII-32C726X12W', 'Ethanol, 2-[2-(diethylamino)ethoxy]-, 1-phenylcyclopentanecarboxylate (ester)', 'CARBAPENTANE', 'Toclase (Salt/Mix)', 'Tuclase (Salt/Mix)', 'Spectrum_001366', 'Spectrum_001952', 'Tocris-0454', 'Sedotussin (Salt/Mix)', 'Prestwick0_000387', 'Prestwick1_000387', 'Prestwick2_000387', 'Prestwick3_000387', 'Spectrum2_001412', 'Spectrum3_000922', 'Spectrum4_001021', '1-Phenylcyclopentanecarboxylic acid 2-(2-diethylaminoethoxy)ethyl ester', 'CARBETAPENTANE [MI]', 'Cyclopentanecarboxylic acid, 1-phenyl-, 2-(2-(diethylamino)ethoxy)ethylester', 'PENTOXYVERINE [HSDB]', 'Lopac0_000313', 'SCHEMBL67879', 'BSPBio_000573', 'KBioGR_001541', 'KBioSS_001846', 'KBioSS_002506', 'cid_90010', 'CARBETAPENTANE [VANDF]', 'DivK1c_000356', 'PENTOXYVERINE [MART.]', 'SPBio_001484', 'SPBio_002494', 'PENTOXYVERINE [WHO-DD]', 'BPBio1_000631', 'BDBM94507', 'CHEBI:94484', 'KBio1_000356', 'KBio2_001846', 'KBio2_002498', 'KBio2_004414', 'KBio2_005066', 'KBio2_006982', 'KBio2_007634', 'KBio3_001924', 'NINDS_000356', 'Tox21_110909', '2,2-DIMETHYL-7-OCTENOICACID', 'PDSP1_001673', 'PDSP2_001656', '1-phenylcyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'AKOS015918339', 'Tox21_110909_1', 'CCG-204408', 'DB11186', 'SDCCGSBI-0050301.P004', 'IDI1_000356', 'NCGC00024595-01', 'NCGC00024595-02', 'NCGC00024595-04', 'NCGC00024595-05', 'NCGC00024595-06', 'NCGC00024595-08', 'NCGC00024595-15', 'MS-25033', 'SBI-0050301.P003', 'HY-134004', 'AB00053602', 'CS-0136428', 'NS00006529', 'S0869', 'D08334', 'F87719', 'AB00053602_09', 'EN300-18551609', 'Q174786', 'W-104325', 'BRD-K06181161-048-04-5', 'BRD-K06181161-048-07-8', '1-Cyclopentanecarboxylate, 2-(diethylaminoethoxy)ethyl-1-phenyl-', '2-[2-(Diemthylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate', '2-{[2-(diethylamino)ethyl]oxy}ethyl 1-phenylcyclopentanecarboxylate', '1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'citric acid;1-phenylcyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', '2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentane-1-carboxylate; 2-hydroxypropane-1,2,3-tricarboxylic acid', '2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-oxidanylpropane-1,2,3-tricarboxylic acid', '2-hydroxypropane-1,2,3-tricarboxylic acid;1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester', 'carbetapentane', 'Pentoxyverine', '77-23-6']	333.230394	3.345290000000001	positive	mcedrug	pluskal_fda_drugs_5005_E14_id
ULGZDMOVFRHVEP-RWJQBGPGSA-N	ULGZDMOVFRHVEP	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	erythromycin	['erythromycin', '114-07-8', 'Erythromycin A', 'E-Mycin', 'Abomacetin', 'Erythromycinum', 'Emgel', 'Erymax', 'Ilotycin', 'Robimycin', 'Torlamicina', 'Eryderm', 'Erythro-Statin', 'Erythrocin', 'Erythromycin base', 'E-Glades', 'Ery-Tab', 'Erythromycine', 'Eritromicina', 'Erycette', 'Pantomicina', 'Erygel', 'Sansac', 'E-Base', 'Erythra-Derm', 'ERYC', 'Dumotrycin', 'Mephamycin', 'Ermycin', 'Eryacne', 'Stiemycin', 'Aknin', 'Erycen', 'Wemid', 'R-P Mycin', 'Eryc Sprinkles', 'Theramycin Z', 'Akne-Mycin', 'E-Solve 2', 'Ak-Mycin', 'Erythromast 36', 'T-Stat', 'Erytrociclin', 'Acneryne', 'Endoeritrin', 'Eritomicina', 'Eryacnen', 'Erydermer', 'Eryhexal', 'Erythroderm', 'Iloticina', 'Latotryd', 'Lederpax', 'Oftamolets', 'Pantoderm', 'Pantodrin', 'Pharyngocin', 'Primacine', 'Proterytrin', 'Stiemicyn', 'Tiprocin', 'Acnesol', 'Derimer', 'Deripil', 'Emuvin', 'Emycin', 'Erecin', 'Erisone', 'Erymed', 'Erysafe', 'Erytab', 'Erytop', 'Inderm', 'Mercina', 'Romycin', 'AustriaS', 'Eros', 'C-Solve-2', 'Ery-maxin', 'Erythro-Teva', 'Sans-acne', 'Erimycin-T', 'Ery-Diolan', 'Inderm Gel', 'Del-Mycin', 'Udima Ery Gel', 'Aknederm Ery Gel', 'Abboticin', 'Emu-Ve', 'Akne Cordes Losung', 'Eryc 125', 'Ilotycin T.S.', 'Skid Gel E', 'E-Mycin (base)', 'Emu-V', 'Ery-B', 'Ery-Tab (base)', 'E-Base (base)', 'ERYC (base)', 'erythromycin-A', 'A/T/S', 'Erythrogran', 'Erythroguent', 'Erythromid', 'Propiocine', 'Dotycin', 'Erycinum', 'Ilocaps', 'PCE Dispertab (base)', 'Erycin', 'Kesso-Mycin', 'Eryc-125', 'Eryc-250', 'Taimoxin-F', 'erythro', 'Oftalmolosa Cusi Eritromicina', 'Eritrocina', 'Staticin', 'Retcin', 'erthromycin', 'Sentry AQ mardel maracyn', 'Eritromicina [INN-Spanish]', 'Erythromycine [INN-French]', 'Erythromycinum [INN-Latin]', 'Benzamycin', 'MFCD00084654', 'CCRIS 9078', 'DTXSID4022991', 'UNII-63937KV33D', 'CHEBI:42355', 'HSDB 3074', 'EM-A', 'EINECS 204-040-1', 'NSC 55929', 'NSC-55929', 'PCE (ERYTHROMYCIN)', 'CHEMBL532', '63937KV33D', 'AI3-50138', 'DTXCID102991', 'J01FA01', 'EC 204-040-1', 'Erythromycin [USP:INN:BAN:JAN]', 'NSC55929', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', 'ERY', 'BENZAMYCIN COMPONENT ERYTHROMYCIN', 'Erythromycin C-13', 'Aknemycin', 'ERYTHROMYCIN COMPONENT OF BENZAMYCIN', 'Eritromicina (INN-Spanish)', 'Erythromycine (INN-French)', 'Erythromycinum (INN-Latin)', '8HPH7ND0LN', 'ERYTHROMYCIN (MART.)', 'ERYTHROMYCIN [MART.]', '(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione', 'Ilosone (estolate)', 'ERYTHROMYCIN (USP-RS)', 'ERYTHROMYCIN [USP-RS]', 'N-Methylerythromycin A', 'ERYTHROMYCIN (EP MONOGRAPH)', 'Erythromycin (USP:INN:BAN:JAN)', 'ERYTHROMYCIN [EP MONOGRAPH]', 'ERYTHROMYCIN (USP MONOGRAPH)', 'ERYTHROMYCIN [USP MONOGRAPH]', '643-22-1', 'Erythromycin, labeled with carbon-13', 'Staticin (TN)', 'Akne-mycin (TN)', 'Erygel (TN)', 'Eryc (TN)', 'T-stat (TN)', 'Pce (TN)', 'SR-05000001618', 'Spotex', 'ErythromycinBase', '82343-12-2', 'Gallimycin-36', 'NCGC00094670-01', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', 'CAS-114-07-8', 'Prestwick_205', '215031-94-0', 'Spectrum_000115', 'Spectrum_000659', 'ErythromycinBase Filmtab', 'Erythro-100 Injection', 'API E.M. Erythromycin', 'Erythromycin Base Filmtab', 'Prestwick3_000151', 'Spectrum2_000759', 'Spectrum2_001263', 'Spectrum4_000538', 'Spectrum5_001596', 'UNII-8HPH7ND0LN', 'ERYTHROMYCIN [MI]', 'E0751', 'Erythromycin A, B + C', 'Erythro-36, Erythro-Dry', 'ERYTHROMYCIN [INN]', 'ERYTHROMYCIN [JAN]', 'ERYTHROMYCIN [HSDB]', 'SCHEMBL2601', 'API E.M ERYTHROMYCIN', 'ERYTHROMYCIN [VANDF]', 'BSPBio_000282', 'BSPBio_002480', 'KBioGR_001175', 'KBioSS_000555', 'KBioSS_001139', 'MLS001066618', 'BIDD:GT0017', 'DivK1c_000294', 'DivK1c_000397', 'DivK1c_000702', 'ERYTHROMYCIN [WHO-DD]', 'ERYTHROMYCIN [WHO-IP]', 'SPECTRUM1500280', 'SPBio_000778', 'SPBio_001226', 'BPBio1_000312', 'GTPL1456', 'CHEBI:48923', 'Erythromycin (JP17/USP/INN)', 'HMS500O16', 'KBio1_000294', 'KBio1_000397', 'KBio1_000702', 'KBio2_000555', 'KBio2_001139', 'KBio2_003123', 'KBio2_003707', 'KBio2_005691', 'KBio2_006275', 'ERYTHROMYCIN [GREEN BOOK]', 'NINDS_000294', 'NINDS_000397', 'NINDS_000702', 'ERYTHROMYCIN [ORANGE BOOK]', 'HMS1920M04', 'HMS2091D05', 'HMS2095O04', 'HMS3712O04', 'Pharmakon1600-01500280', 'HY-B0220', 'RKL10096', 'Tox21_111311', 'Tox21_111869', 'Tox21_300515', 'BDBM50344942', 'CCG-38992', 'LMPK04000006', 'NSC756759', 'ERYTHROMYCINUM [WHO-IP LATIN]', 'Gallimycin Injection, Gallimycin-100', 'AKOS015895249', 'DB00199', 'NSC-756759', 'IDI1_000294', 'IDI1_000397', 'IDI1_000702', 'SMP1_000119', 'NCGC00179619-01', 'NCGC00179619-02', 'NCGC00179619-03', 'NCGC00254234-01', 'AC-12744', 'AC-12901', 'SMR000544946', 'Erythromycin, potency: >=850 mug per mg', 'Erythromycin, tested according to Ph.Eur.', 'SBI-0051368.P003', 'Erythromycin, N-demethyl-N-(methyl-11C)-', 'Erythromycin 1000 microg/mL in Acetonitrile', 'NS00000203', 'Erythromycin, meets USP testing specifications', 'C01912', 'D00140', 'E-3250', 'Erythromycin, plant cell culture tested, ~98%', 'AB00051981_09', 'AB00051981_10', 'Erythromycin, Biotechnology Performance Certified', 'Erythromycin estolate impurity, free erythromycin-', 'Q213511', 'SR-01000799155', 'Erythromycin, Antibiotic for Culture Media Use Only', 'Erythromycin, BioReagent, suitable for cell culture', 'SR-01000799155-2', 'SR-05000001618-1', 'SR-05000001618-2', 'BRD-K63550407-001-13-5', 'BRD-K63550407-028-03-9', 'Z2587996953', 'Erythromycin A, British Pharmacopoeia (BP) Reference Standard', 'Erythromycin A, European Pharmacopoeia (EP) Reference Standard', 'Erythromycin, United States Pharmacopeia (USP) Reference Standard', 'ERYTHROMYCIN ESTOLATE IMPURITY, FREE ERYTHROMYCIN [EP IMPURITY]', 'ERYTHROMYCIN ESTOLATE IMPURITY, FREE ERYTHROMYCIN- [USP IMPURITY]', 'Erythromycin, for microbiological assay, European Pharmacopoeia (EP) Reference Standard', 'Erythromycin, Pharmaceutical Secondary Standard; Certified Reference Material', '(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3-', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)', '[3R-(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)]-4-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]oxacyclotetradecane-2,10-dione', '7540-22-9', 'erythromycin', 'Erythromycin', '114-07-8']	733.461241	1.785600000000004	both	mcedrug	pluskal_fda_drugs_5005_E14_id
HSHNITRMYYLLCV-UHFFFAOYSA-N	HSHNITRMYYLLCV	Cc1cc(=O)oc2c1ccc(O)c2	Cc1cc(=O)oc2c1ccc(O)c2	4-methylumbelliferone	['4-methylumbelliferone', '90-33-5', 'Hymecromone', '7-HYDROXY-4-METHYLCOUMARIN', '7-Hydroxy-4-methyl-2H-chromen-2-one', 'Imecromone', 'beta-Methylumbelliferone', 'Cantabiline', 'Cholestil', 'Mendiaxon', '4-Methyl-7-hydroxycoumarin', 'Bilcolic', 'Bilicante', 'Cantabilin', '4-MU', 'Coumarin 4', 'Cholonerton', 'Hymecromon', 'Crodimon', 'Eurogale', 'Medilla', 'Cumarote-C', '2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-', '4-Methylumbelliferon', 'Omega 127', 'Pilot 447', 'Himecromona', 'Hymecromonum', '7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran', '7-hydroxy-4-methylchromen-2-one', 'LM 94', 'NSC 9408', 'NSC 19026', '7-Hydroxy-4-methyl-2H-1-benzopyran-2-one', 'Coumarin, 7-hydroxy-4-methyl-', 'LM-94', '7-hydroxy-4-methyl-chromen-2-one', '79566-13-5', 'MFCD00006866', '7-hydroxy-4-methyl-coumarin', '2H-1-Benzopyran, 7-hydroxy-4-methyl-2-oxo-', '2H-1-Benzopyren-2-one, 7-hydroxy-4-methyl-', '7-Hydroxy-4-methyl-2-oxo-3-chromene', '4-Methylumbelliferone (4-MU)', 'NSC9408', 'NSC-9408', 'NSC19026', 'NSC-19026', '.beta.-Methylumbelliferone', '2-Hydroxy-4-methyl-7H-chromen-7-one', '7-hydroxy-4-methyl coumarin', '4-Methyl-7-hydroxy-coumarin', 'CHEMBL12208', 'Resocyanine', 'DTXSID8025670', 'CHEBI:17224', '3T5NG4Q468', 'CAS-90-33-5', 'NCGC00016345-01', 'Imecromone [DCIT]', 'DTXCID805670', 'METHYLUMBELLIFERONE, BETA', 'WLN: T66 BOVJ E1 IQ', 'Cholspasmin', 'Hymechrome', 'Hymecromonum [INN-Latin]', 'Himecromona [INN-Spanish]', 'SMR000471886', '4-Methylumbelliferon [Czech]', '4 Methylumbelliferone', 'CCRIS 5926', '1569304-40-0', 'EINECS 201-986-7', 'BRN 0142217', 'Himecol', 'UNII-3T5NG4Q468', 'AI3-08085', 'Biliton H', '2H-1-Benzopyran-2-one,7-hydroxy-4-methyl-', 'Hymecromohe,(S)', 'Cantabiline (TN)', '4MU', 'Hymecromone [USAN:INN:BAN:JAN]', 'ZZ1', 'A-Methylumbelliferone', '4-methyl umbelliferone', '4-Methyl-umbelliferone', 'Coumarin derivative, 3b', 'HYMECROMONE [MI]', 'Maybridge1_002078', 'Prestwick0_000901', 'Prestwick1_000901', 'Prestwick2_000901', 'Prestwick3_000901', 'HYMECROMONE [INN]', 'HYMECROMONE [JAN]', 'Umbelliferone, 4-methyl-', 'HYMECROMONE [USAN]', '7H-1-Benzopyran-7-one, 2-hydroxy-4-methyl-', 'Methylumbelliferone, .beta.', '4-methyl-7-hydroxy-cumarin', '7-hydroxy-4-methyl-coumari', 'HYMECROMONE [MART.]', 'SCHEMBL24150', 'BSPBio_000742', 'HYMECROMONE [WHO-DD]', '5-18-01-00439 (Beilstein Handbook Reference)', '7-hydroxy-4-methyl coumarine', 'MLS001074671', 'MLS004491718', '4-Methyl-7-hydroxyl Coumarin', 'SPBio_002941', 'BPBio1_000818', 'MEGxp0_001898', '7-hydroxy-4-methyl-2-coumarin', '4-Methylumbelliferone, >=98%', 'ACon1_002401', 'cid_5280567', 'HMS547G10', 'Hymecromone (JP17/USAN/INN)', 'HMS1570F04', 'HMS2097F04', 'HMS2267L19', 'HMS3264E04', 'HMS3655L16', 'HMS3714F04', 'HYMECROMONE [EP MONOGRAPH]', 'Pharmakon1600-01506174', 'BCP06770', 'HY-N0187', 'Tox21_110385', 'Tox21_300915', 'BDBM50022178', 'CCG-47894', 'NSC760397', 's2256', '7-Hydroxy-4-methyl-2H-2-chromenone', 'AKOS000119370', 'Tox21_110385_1', 'AM85958', 'CS-7560', 'DB07118', 'NSC-760397', 'NCGC00016345-02', 'NCGC00016345-03', 'NCGC00016345-04', 'NCGC00016345-05', 'NCGC00016345-08', 'NCGC00016345-09', 'NCGC00169880-01', 'NCGC00169880-02', 'NCGC00257522-01', '7-Hydroxy-4-methyl-2H-chromen-2-one #', 'AC-22306', 'AS-13247', 'NCI60_042099', 'SY017941', '4-HYDROXYNAPHTHALEN-1-YLMETHYLAMINE', 'AB00443536', 'M0453', 'NS00010646', 'SW197287-3', 'EN300-16753', 'C03081', 'D00170', 'D70647', 'M-5410', '7-Hydroxy-4-methylcoumarin|4-Methylumbelliferone', 'AB00443536_08', 'A843515', 'Q904431', 'SR-01000637483', 'SR-01000637483-1', 'SR-01000637483-3', 'BRD-K46424862-001-02-6', 'BRD-K46424862-001-04-2', 'Z56763041', 'F0849-0318', 'F1918-0038', '4-methylumbelliferone', '4-Methylumbelliferone', '90-33-5']	176.047344	1.76137	negative	mcedrug	pluskal_fda_drugs_5005_E15_id
LDXYBEHACFJIEL-HNNXBMFYSA-N	LDXYBEHACFJIEL	Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N)cnc2c1	Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cnc2c1	Anagliptin	['Anagliptin', '739366-20-2', 'suiny', 'sk-0403', 'Anagliptin [INN]', '(S)-N-(2-((2-(2-Cyanopyrrolidin-1-yl)-2-oxoethyl)amino)-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide', 'CWP-403', 'N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide', 'CHEMBL1929396', 'Pyrazolo(1,5-a)pyrimidine-6-carboxamide, N-(2-((2-((2S)-2-cyano-1-pyrrolidinyl)-2-oxoethyl)amino)-2-methylpropyl)-2-methyl-', 'K726J96838', 'CHEMBL1929387', 'UNII-K726J96838', 'N-(2-((2-((2S)-2-CYANOPYRROLIDIN-1-YL)-2-OXOETHYL)AMINO)-2-METHYLPROPYL)-2-METHYLPYRAZOLO(1,5-A)PYRIMIDINE-6-CARBOXAMIDE', 'N-[2-({2-[(2s)-2-Cyanopyrrolidin-1-Yl]-2-Oxoethyl}amino)-2-Methylpropyl]-2-Methylpyrazolo[1,5-A]pyrimidine-6-Carboxamide', 'ANAGLIPTIN [MI]', 'Anagliptin (JAN/INN)', 'ANAGLIPTIN [JAN]', 'ANAGLIPTIN [WHO-DD]', 'SCHEMBL905393', 'GTPL11582', 'CHEBI:136043', 'LDXYBEHACFJIEL-HNNXBMFYSA-N', 'C19H25N7O2', 'DTXSID401045689', 'BDBM50359366', 'MFCD19443729', 's5909', 'SK0403', 'AKOS027325601', 'CS-4510', 'DB12417', 'compound 4a [PMID: 22019046]', 'NCGC00484798-01', 'HY-14877', 'MS-26302', 'NS00072938', 'D09780', 'A916481', 'Q15269682', 'Anagliptin', 'Anagliptin', '739366-20-2']	383.206973	0.3266700000000004	both	mcedrug	pluskal_fda_drugs_5005_E15_id
PMJIHLSCWIDGMD-UHFFFAOYSA-N	PMJIHLSCWIDGMD	O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1	O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1	Tideglusib	['Tideglusib', '865854-05-3', 'NP-12', 'NP031112', '4-Benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione', 'Tideglusib [INN]', 'NP-031112', 'NP 031112', 'Q747Y6TT42', '2-(1-naphthalenyl)-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione', 'tideglusibum', 'Zentylor', 'Nypta', 'UNII-Q747Y6TT42', '4-benzyl-2-naphthalen-1-yl-1,2,4-thiadiazolidine-3,5-dione', '1,2,4-Thiadiazolidine-3,5-dione, 2-(1-naphthalenyl)-4-(phenylmethyl)-', 'TIDEGLUSIB [WHO-DD]', 'Tideglusib(NP-031112)', 'SCHEMBL676929', 'Tideglusib(NP-031112)?', 'GTPL6929', 'CHEMBL3545157', 'Tideglusib, >=98% (HPLC)', 'DTXSID90235682', 'EX-A600', 'CHEBI:147398', 'HMS3673G17', 'HMS3744E05', 'HMS3884J18', '4-benzyl-2-(naphthalen-1-yl)-(1,2,4)thiadiazolidine-3,5-dione', 'BCP06016', 'Tideglusib,CAS:865854-05-3', 'BDBM50166940', 'MFCD18633296', 'NSC800950', 's2823', 'AKOS025149085', 'CCG-267855', 'CS-0613', 'DB12129', 'NSC-800950', 'SB19268', 'Tideglusib (NP031112, NP-12)', 'NCGC00386380-06', 'AC-31056', 'AS-56156', 'HY-14872', 'FT-0700382', 'NS00071037', 'A857027', 'J-514478', 'Q10382411', '4-benzyl-2-(a-naphtyl)-1,2,4-thiadiazolidine-3,5-dione', '4-BENZYL-2-(A-NAPHTHYL)-1,2,4-THIADIAZOLIDINE-3,5-DIONE', 'Tideglusib', 'Tideglusib', '865854-05-3']	334.077599	4.388840000000004	missing	mcedrug	pluskal_fda_drugs_5005_E15_id
QGFORSXNKQLDNO-UHFFFAOYSA-N	QGFORSXNKQLDNO	O=C(O)CSCC(=O)NC1CCSC1=O	O=C(O)CSCC(=O)NC1CCSC1=O	Erdosteine	['Erdosteine', '84611-23-4', 'RV 144', '105426-14-0', 'Erdosteine [INN]', 'RV-144', 'Mucotec', '2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetic acid', '2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid', '2-((2-Oxo-2-((2-oxotetrahydrothiophen-3-yl)amino)ethyl)thio)acetic acid', 'DTXSID8048735', '76J0853EKA', 'Erdosteine (INN)', 'KW-9144', 'NCGC00185774-01', 'Acetic acid, [[2-oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]-', 'Erdosteinum [Latin]', 'DTXCID5028661', 'Dithiosteine', 'Erdosteinum', 'Vectrine', 'Edirel', 'Acetic acid, ((2-oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl)thio)-', 'CAS-84611-23-4', 'SECRESOLV', 'Erdosteine [INN:BAN]', 'PV 144', 'Erdostiene', 'Erdotin', 'UNII-76J0853EKA', '2-(2-oxo-2-(2-oxotetrahydrothiophen-3-ylamino)ethylthio)acetic acid', 'Erdosteine,(S)', 'Erdosteine;[[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic acid; Dithiosteine; Erdostin; RV 144; Secresolv', 'Mucotec (TN)', 'ERDOSTEINE [MI]', 'DL-S-(2-(N-3-(2-Oxotetrahydrotheinyl)acetamido))thioglycolic acid', '((2-Oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl)thio)acetic acid', '(+-)-((((Tetrahydro-2-oxo-3-thienyl)carbamoyl)methyl)thio)acetic acid', 'Acide ((2-oxo-3-tetrahydrothienylcarbamoyl)-methylthio)acetique [French]', 'ERDOSTEINE [MART.]', 'ERDOSTEINE [WHO-DD]', 'SCHEMBL21721', 'MLS006010056', 'CHEMBL1697744', 'Erdosteine, >=98% (HPLC)', 'CHEBI:135014', 'HMS3264C11', 'HMS3655I14', 'RV144', 'Acide ((2-oxo-3-tetrahydrothienylcarbamoyl)-methylthio)acetique', 'HY-B0289', 'Tox21_113176', 'MFCD00867664', 's1825', '({2-Oxo-2-[(2-oxotetrahydro-3-thienyl)amino]ethyl}sulfanyl)acetic acid', 'AKOS015888361', 'Tox21_113176_1', 'AC-5278', 'CCG-213836', 'DB05057', 'KS-1352', 'NCGC00185774-02', 'NCGC00185774-09', 'SMR002529560', 'E1026', 'FT-0625684', 'FT-0630929', 'NS00006917', 'SW220302-1', 'D07383', 'T72990', 'AB01274804-01', 'AB01274804_02', 'AB01274804_03', 'EN300-7361949', 'A840878', 'SR-01000944253', 'Q3731252', 'SR-01000944253-1', 'N-(Tetrahydro-2-oxo-3-thienyl)-3-thiapentanedioic Acid Monoamide', '(+/-)-((((TETRAHYDRO-2-OXO-3-THIENYL)CARBAMOYL)METHYL)THIO)ACETIC ACID', '2-[2-oxo-2-[(2-oxotetrahydrothiophen-3-yl)amino]ethyl]sulfanylacetic acid;Erdosteine', 'Erdosteine; [[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic acid', 'Erdosteine', 'Erdosteine', '84611-23-4']	249.01295	-0.0474999999999998	negative	mcedrug	pluskal_fda_drugs_5005_E15_id
URLJMZWTXZTZRR-UHFFFAOYSA-N	URLJMZWTXZTZRR	CCCCCCCCCCCCCCOS(=O)(=O)O	CCCCCCCCCCCCCCOS(=O)(=O)O	myristyl sulfate	['myristyl sulfate', 'Tetradecyl sulfuric acid', '4754-44-3', 'Tetradecyl hydrogen sulphate', 'tetradecylsulfate', '1-Tetradecanol, hydrogen sulfate', '1-Tetradecanol hydrogen sulfate', '6VOC18EIBH', 'Tetradecyl sodium sulfate', '1-Tetradecanol, 1-(hydrogen sulfate)', 'S.T.D.', 'Monotetradecylsulfate sodium salt', 'sodium myristyl sulphate', 'n-tetradecyl sulfate', 'UNII-6VOC18EIBH', 'tetradecylsulfat', 'sulfuric acid monotetradecyl ester', 'tetradecyl sulphate', 'EINECS 225-281-9', 'C14-Alkyl sulfate', 'tetradecyl sodium sulphate', '(tetradecyloxy)sulfonic acid', 'SCHEMBL28993', 'C14-AS', 'CHEMBL1208306', 'DTXSID8041292', 'Monotetradecylsulphate sodium salt', 'CHEBI:135234', 'NS00005015', 'Q20817018', 'sodium tetradecyl sulfate', '1191-50-0', 'Sodium myristyl sulfate', 'Niaproof 4', 'Texapon K 14', 'Tetradecyl sulfate sodium salt', 'Myristyl sulfate, sodium salt', 'Tetradecyl sulfate, sodium salt', '1-Tetradecanol, hydrogen sulfate, sodium salt', 'Tetradecyl sulfate (sodium)', '2X50FW96YS', '1-Tetradecanol, 1-(hydrogen sulfate), sodium salt (1:1)', 'DTXSID4042416', 'Sodium 1-tetradecyl sulfate', 'Tesapon K 14', 'Natri tetradecylsulfas', 'Natrii tetradecyclis sulfas', 'Tetradecilsulfato sodico [INN-Spanish]', 'Natrii tetradecyclis sulfas [INN-Latin]', 'Sulfuric acid, myristyl ester, sodium salt', 'Tetradecyl sulfate de sodium [INN-French]', 'NSC-139032', 'sodium;tetradecyl sulfate', 'EINECS 214-737-2', 'Sulfuric acid, monotetradecyl ester, sodium salt', 'NSC 139032', '1-Tetradecanol, hydrogen sulfate sodium salt', 'UNII-2X50FW96YS', 'MFCD00007468', 'sodiumtetradecylsulfate', 'sodium n-tetradecyl sulfate', 'sodium n-tetradecyl sulphate', 'SCHEMBL28992', 'CHEMBL541505', 'DTXCID208726', '?SODIUM TETRADECYL SULFATE', 'Tox21_300376', 'Tetradecyl sulfate sodium salt, 95%', 'AKOS015912587', 'SODIUM MYRISTYL SULFATE [INCI]', 'HY-W195048', 'NCGC00254331-01', 'AS-69862', 'CAS-1191-50-0', 'CS-0356213', 'NS00076308', 'E85523', 'EN300-6766365', 'J-004075', '1-TETRADECANOL, HYDROGEN SULPHATE SODIUM SALT', 'Q27255739', '1-TETRADECANOL, 1-(HYDROGEN SULPHATE), SODIUM SALT (1:1)', 'myristyl sulfate', 'Tetradecyl sulfate (sodium)', '1191-50-0']	294.18648	4.506900000000004	negative	mcedrug	pluskal_fda_drugs_5005_E15_id
GHXZTYHSJHQHIJ-UHFFFAOYSA-N	GHXZTYHSJHQHIJ	NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1	NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1	55-56-1	"['55-56-1', 'Chlorhexidine Base', 'Chlorohexidine', 'Nolvasan', 'MFCD00009673', '(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine', 'Epitope ID:115577', 'HMS3373P16', 'AKOS026749998', 'NCGC00016246-12', '2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine', 'SY066631', 'FT-0602988', 'NS00003107', 'D78200', 'Q15646788', 'chlorhexidine', 'Rotersept', 'Fimeil', 'Hexadol', 'Soretol', 'Chlorhexidin', 'Chlorhexidinum', 'Cloresidina [DCIT]', 'Chlorhexidin [Czech]', 'Chlorhexidinum [INN-Latin]', 'Clorhexidina [INN-Spanish]', 'Merfen-incolore', 'Chlorhexadine', 'Dentisept', '1,6-Bis(p-chlorophenyldiguanido)hexane', ""1,6-Di(4'-chlorophenyldiguanido)hexane"", '1,6-Bis(5-(p-chlorophenyl)biguandino)hexane', 'Tubulicid', 'Chlorhexidine (INN)', ""1,1'-Hexamethylenebis(5-(p-chlorophenyl)biguanide)"", ""1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide)"", ""2,4,11,13-Tetraazatetradecanediimidamide, N,N''-bis(4-chlorophenyl)-3,12-diimino-"", 'Sterilon', 'CHEMBL790', 'R4KO0DY52L', 'MLS001332388', 'CHEBI:3614', 'Cloresidina', 'Clorhexidina', 'DTXSID2033314', 'Chlorhexidine-d8 Dihydrochloride', ""Biguanide, 1,1'-hexamethylenebis(5-(p-chlorophenyl)-"", 'CAS-55-56-1', 'NCGC00016246-03', 'SMR000857146', 'Sterido', 'Savlon babycare', 'CHLORHEXIDINE [INN]', ""N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]"", ""N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide"", 'Chlorhexidine [INN:BAN]', 'DTXCID0013314', 'Chlorhexidine dihydrochloride', 'MLS001304094', 'N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide', 'Chlorhexidine diacetate salt hydrate', 'CCRIS 9230', '1246816-96-5', 'HSDB 7196', 'Merfen-incolore (TN)', 'SR-01000799135', 'Nolvasan (*Diacetate*)', ""1,1'-Hexamethylenebis(5-[p-chlorophenyl]biguanide)"", ""1,1'-hexamethylenebis[5-(p-chlorophenyl)biguanide]"", 'SMR000718621', 'EINECS 200-238-7', 'UNII-R4KO0DY52L', 'Lisium (*Dihydrochloride*)', 'BRN 2826432', '1,6-Di(N-p-chlorophenyldiguanido)hexane', 'Dentisept [veterinary] (TN)', '1,6-Bis(N5-[p-chlorophenyl]-N1-biguanido)hexane', 'Prestwick_53', 'Chlorhexidine (1)', 'Hibidil (Salt/Mix)', 'Hibisol (Salt/Mix)', 'Hibitane (Salt/Mix)', 'Hibiscrub (Salt/Mix)', 'Hibispray (Salt/Mix)', 'NSC526936', 'Spectrum_000237', 'Savloclens (Salt/Mix)', 'Prestwick0_000143', 'Prestwick1_000143', 'Prestwick2_000143', 'Prestwick3_000143', 'Spectrum2_000135', 'Spectrum3_000339', 'Spectrum4_000277', 'Spectrum5_001322', 'CHLORHEXIDINE [MI]', 'Hexamethylenebis(5-(4-chlorophenyl)biguanide)', 'EC 200-238-7', 'SCHEMBL3984', 'CHLORHEXIDINE [HSDB]', 'CHLORHEXIDINE [INCI]', 'Chlorhexidine, >=99.5%', 'BSPBio_000246', 'BSPBio_001977', 'CHLORHEXIDINE [VANDF]', 'KBioGR_000774', 'KBioSS_000717', '4-12-00-01201 (Beilstein Handbook Reference)', 'MLS001332387', 'MLS002154209', 'CHLORHEXIDINE [MART.]', 'DivK1c_000761', 'SPBio_000210', 'SPBio_002185', 'CHLORHEXIDINE [USP-RS]', 'CHLORHEXIDINE [WHO-DD]', 'BPBio1_000272', 'BDBM51937', 'BDBM64773', 'cid_9552079', 'KBio1_000761', 'KBio2_000717', 'KBio2_003285', 'KBio2_005853', 'KBio3_001197', 'cid_12303047', 'NINDS_000761', 'REGID_for_CID_9552079', 'BDBM152706', 'HMS1568M08', 'HMS2095M08', 'HMS2233B16', 'HMS3712M08', 'HY-B1248', 'Tox21_110325', 'Tox21_201404', 'Tox21_303445', 'BDBM50170723', 's5397', 'AKOS005394319', 'Tox21_110325_1', 'CCG-220143', 'CS-4958', 'DB00878', ""2,4,11,13-Tetraazatetradecanediimidamide, N,N'-bis(4-chlorophenyl)-3,12-diimino-"", 'IDI1_000761', ""N,N''-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide"", ""N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradeca- nediimidamide"", 'QTL1_000020', 'NCGC00016246-01', 'NCGC00016246-02', 'NCGC00016246-04', 'NCGC00016246-05', 'NCGC00016246-06', 'NCGC00016246-07', 'NCGC00016246-09', 'NCGC00016246-13', 'NCGC00016246-21', 'NCGC00091025-01', 'NCGC00091025-02', 'NCGC00091025-04', 'NCGC00247766-01', 'NCGC00257242-01', 'NCGC00258955-01', '(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine', 'AS-12648', '1,6-Di(N-p-chlorophenylbiguanidino)hexane', 'Chlorhexidine, purum, >=99.0% (HPLC)', 'SBI-0051301.P003', 'AB00053427', 'C06902', 'D07668', 'AB00053427-24', 'AB00053427-28', 'AB00053427_29', 'A830704', 'EN300-19626171', 'Q-200828', 'SR-01000799135-5', ""1,1''-Hexamethylene bis(5-(p-chlorophenyl)biguanide)"", 'BRD-K52256627-300-03-3', 'BRD-K52256627-300-05-8', 'SR-01000799135-10', 'SR-01000799135-11', 'Chlorhexidine, European Pharmacopoeia (EP) Reference Standard', ""1,1'-(Hexane-1,6-diyl)bis[5-(4-chlorophenyl)biguanide] diacetate"", 'Chlorhexidine, United States Pharmacopeia (USP) Reference Standard', '2,4,11,13-Tetraazatetradecanediimidamide, N1,N14-bis(4-chlorophenyl)-3,12-diimino-', 'Chlorhexidine, Pharmaceutical Secondary Standard; Certified Reference Material', ""N'',N''''''''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]"", '(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;hydrochloride', '(1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine', '(1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine;hydrochloride', '1-(4-chlorophenyl)-3-[N-[6-[[N-[N-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]hexyl]carbamimidoyl]guanidine', '2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine', '2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine;hydrochloride', ""N-(4-chlorophenyl)-1-{N'-[6-(N-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}amino)hexyl]carbamimidamido}methanimidamide"", '55-56-1', 'Chlorhexidine', '55-56-1']"	504.203196	2.5753800000000027	both	mcedrug	pluskal_fda_drugs_5005_E15_id
FKRSSPOQAMALKA-CUPIEXAXSA-N	FKRSSPOQAMALKA	COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C	Daclatasvir	"['Daclatasvir', '1009119-64-5', 'Daclatasvir (BMS-790052)', 'BMS-790052', 'Daklinza', '1214735-16-6', 'EBP 883', 'BMS 790052', 'Daclatasvir [USAN]', 'BMS790052', 'methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'CHEBI:82977', 'EBP-883', 'Daclatasvir (USAN)', ""Carbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester"", ""Carbamic acid, N,N'-((1,1'-biphenyl)-4,4'-diylbis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester"", ""Dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dica"", ""methyl N-[(2S)-1-[(2S)-2-[5-(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate"", 'LI2427F9CI', 'methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate', 'DACLATASVIR [MI]', 'DACLATASVIR [INN]', 'DACLATASVIR [WHO-DD]', ""dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(4,4'-(biphenyl-4,4'-diyl)bis(1H-imidazole-4,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate"", 'MLS006011140', 'EBP883', 'SCHEMBL2756027', 'CHEMBL2023898', 'SCHEMBL17897804', 'GTPL11266', 'EX-A410', 'BDBM627982', 'DTXSID901026404', 'AMY36655', ""dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate"", ""Dimethyl N,N'-(biphenyl-4,4'-diylbis{1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)})dicarbamate"", 'BDBM50387084', 'MFCD17129086', 's1482', 'AKOS030524262', 'CCG-270425', 'CS-0588', 'DB09102', 'CVD-0019437', 'NCGC00346533-07', 'NCGC00346533-09', 'AC-28958', 'AS-75298', 'HY-10466', 'SMR004702917', 'NS00072904', 'SW219754-1', 'D10065', 'EN300-27736661', 'J-520204', 'Q5207712', ""Dimethyl ((2S,2'S)-((2S,2'S)-([1,1'-biphenyl]-4,4'-diylbis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-1,2-diyl))dicarbamate"", ""DIMETHYL N,N'-((1,1'-BIPHENYL)-4,4'-DIYLBIS(1H-IMIDAZOLE-5,2-DIYL-((2S)-PYRROLIDINE-2,1-DIYL)((1S)-3-METHYL-1-OXOBUTANE-1,2-DIYL)))DICARBAMATE"", ""methyl ((S)-1-((S)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate"", ""methyl [(2s)-1-{(2s)-2-[4-(4'-{2-[(2s)-1-{(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1h-imidazol-4-yl}-4-biphenylyl)-1h-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate"", ""methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate"", ""Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate"", 'methyl-N-[(2s)-1-[(2s)-2-[5-[4-[4-[2-[(2s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl] pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1himidazol-2-yl]pyrrolidin-1-yl]3-methyl-1-oxobutan-2-yl]carbamate', 'Daclatasvir', 'Daclatasvir', '1009119-64-5']"	738.385331	4.972520000000003	both	mcedrug	pluskal_fda_drugs_5005_E15_id
RTGDFNSFWBGLEC-SYZQJQIISA-N	RTGDFNSFWBGLEC	COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C	COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C	mycophenolate mofetil	['mycophenolate mofetil', '128794-94-5', 'CellCept', '115007-34-6', 'Myfenax', 'TM-MMF', 'RS 61443', 'myclausen', 'RS-61443', 'Mycophenylate mofetil', 'Mycophenolic acid morpholinoethyl ester', 'Mycophenolatemofetil', 'Mycophenolate mofetil Teva', 'CHEBI:8764', 'HSDB 7436', 'NSC-724229', 'NSC-758905', 'UNII-9242ECW6R0', '2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate', 'DTXSID3023340', '9242ECW6R0', 'Cellcept (TN)', '(E)-2-Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate', '2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate', '2-Morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate', 'DTXCID103340', '2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate', 'Mycophenolate mofetil (CellCept)', 'Mycophenolate mofetil [USAN:USP]', 'MFCD00867568', 'NSC724229', 'MYCOPHENOLIC ACID 2-(4-MORPHOLINYL)ETHYL ESTER', 'NSC 724229', 'NSC 758905', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)-', '4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (E)-', 'Munoloc', 'Mycophenolate mofetil 100 microg/mL in Acetonitrile', 'Mycophenolate mofetil (USAN:USP)', 'MYCOPHENOLATE MOFETIL (MART.)', 'MYCOPHENOLATE MOFETIL [MART.]', 'MYCOPHENOLATE MOFETIL (USP-RS)', 'MYCOPHENOLATE MOFETIL [USP-RS]', '2-morpholin-4-ylethyl (4E)-6-[4-hydroxy-7-methyl-6-(methyloxy)-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoate', '2-Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate', 'SMR002544686', 'MYCOPHENOLATE MOFETIL (EP MONOGRAPH)', 'MYCOPHENOLATE MOFETIL [EP MONOGRAPH]', 'MMF CellCept(TM)', 'CAS-128794-94-5', 'MYCOPHENOLATE MOFETIL (USP MONOGRAPH)', 'MYCOPHENOLATE MOFETIL [USP MONOGRAPH]', 'ME-MPA', 'SR-05000001485', 'Mycophenolate mofetil [USAN]', 'Arzip', 'Mycophenolatmofetil', 'NCGC00159459-02', '(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester', 'mycophenolate-mofetil', 'Mofetil, Mycophenolate', 'R-99', 'SCHEMBL4195', 'CHEMBL1456', '(1s,3r,4s)-2-amino-9-[4-(benzyloxy)-3-(benzyloxymethyl)-2-methylidene-cyclopentyl]-3h-purin-6-one', '140401-05-4', 'MLS003915627', 'MLS004774133', 'MLS006011929', 'SCHEMBL218782', '2-(4-morpholinyl)ethyl ester', 'GTPL6831', 'CHEBI:93612', 'Mycophenolate mofetil (JAN/USP)', 'RTGDFNSFWBGLEC-SYZQJQIISA-N', 'HMS2090A03', 'Pharmakon1600-01504567', 'MYCOPHENOLATE MOFETIL [JAN]', 'HY-B0199', 'MYCOPHENOLATE MOFETIL [HSDB]', 'Tox21_111686', 'BDBM50248299', 'MYCOPHENOLATE MOFETIL [VANDF]', 'NSC758905', 's1501', 'AKOS005720900', 'MYCOPHENOLATE MOFETIL [WHO-DD]', 'Tox21_111686_1', 'AC-1562', 'BCP9000969', 'CCG-213315', 'DB00688', 'KS-1209', 'RS61443', 'MYCOPHENOLATE MOFETIL [EMA EPAR]', 'Mycophenolate mofetil, >=98% (HPLC)', 'NCGC00159459-03', 'NCGC00159459-04', '2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate', 'BM164622', 'LS-15013', 'SMR004703518', 'MYCOPHENOLATE MOFETIL [ORANGE BOOK]', 'M2387', 'Mycophenolate mofetil for peak identification', 'NS00006994', 'SW219893-1', 'C07908', 'D00752', 'W18801', 'AB01274794-01', 'AB01274794-02', 'AB01274794_03', 'AB01274794_04', 'EN300-1705962', 'A803280', 'A805863', 'A888971', 'J-005626', 'Q-101316', 'Q4567614', 'SR-05000001485-1', 'SR-05000001485-2', 'BRD-K92428153-001-01-0', 'Z2568665233', 'MYCOPHENOLIC ACID 2-(4-MORPHOLINYL)ETHYL ESTER [MI]', 'Mycophenolate mofetil, European Pharmacopoeia (EP) Reference Standard', 'Mycophenolate mofetil, United States Pharmacopeia (USP) Reference Standard', 'Mycophenolate mofetil for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Mycophenolate Mofetil, Pharmaceutical Secondary Standard; Certified Reference Material', '(E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid 2-(4-Morpholinyl)ethyl Ester', '2-(4-MORPHOLINO)ETHYL (E)-6-(1,3-DIHYDRO-4-HYDROXY-6-METHOXY-7-METHYL)-3-OXO-5-ISOBENZOFURANYL)-4-METHYL-4-HEXENOATE', '2-(4-Morpholinyl)ethyl (E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', '2-morpholin-4-ylethyl (E)-6-(6-methoxy-7-methyl-4-oxidanyl-3-oxidanylidene-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoate', '4-Hexenoic acid,3-dihydro-4-hydroxy-6-methoxy-7-methyl -3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)', '6-((7-hydroxy-5-methoxy-4-methyl-1-oxo-3h-isobenzofuran-6-yl))-4-methyl-hex-4-enoic acid 2-morpholinoethyl ester', '6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester', 'morpholinoethyl (E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', 'Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)- 4-methylhex-4-enoate', 'Morpholinoethyl E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', 'Morpholinoethyl E-6-(1,3-dihydro-4-hydroxy-6-methoxy-7methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate', 'mycophenolate mofetil', 'Mycophenolate Mofetil', '128794-94-5']	433.210052	1.38036	positive	mcedrug	pluskal_fda_drugs_5005_E15_id
GECHUMIMRBOMGK-UHFFFAOYSA-N	GECHUMIMRBOMGK	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	sulfapyridine	"['sulfapyridine', '144-83-2', 'Sulphapyridine', '2-Sulfapyridine', 'Sulfidine', 'Sulfidin', '2-Sulfanilamidopyridine', 'Streptosilpyridine', '2-Sulfanilylaminopyridine', 'Coccoclase', 'Eubasinum', 'Haptocil', 'Piridazol', 'Plurazol', 'Pyridazol', 'Dagenan', 'Eubasin', 'Relbapiridina', 'Septipulmon', 'Thioseptal', 'Adiplon', 'Pyriamid', 'Trianon', 'Ronin', '2-Sulfanilamidopyridin', 'Solfapiridina', 'Sulfapiridina', 'Sulfapyridinum', 'N-2-Pyridylsulfanilamide', 'N1-2-Pyridylsulfanilamide', '4-amino-N-pyridin-2-ylbenzenesulfonamide', '4-amino-N-(pyridin-2-yl)benzenesulfonamide', 'N(sup 1)-2-Pyridylsulfanilamide', '2-(p-Aminobenzenesulphonamido)pyridine', '4-amino-N-pyridin-2-yl-benzenesulfonamide', 'Benzenesulfonamide, 4-amino-N-2-pyridinyl-', '2-Sulfanilyl aminopyridine', '4-(2-Pyridinylsulfonyl)aniline', '2-(4-Aminobenzenesulfonamido)pyridine', 'N(1)-Pyridylsulfanilamide', '4-[(2-Pyridylamino)sulfonyl]aniline', 'M+B 693', 'N(sup1)-Pyridylsulfanilamide', 'N(1)-2-Pyridylsulfanilamide', 'Sulfanilamide, N1-2-pyridyl-', 'A-499', 'M&B 693', '4-Amino-N,2-pyridinylbenzenesulfonamide', 'M and B 693', 'Sulfapyridinum [INN-Latin]', 'NSC 4753', 'Sulfapiridina [INN-Spanish]', 'M + B 693', 'NSC 41791', 'Sulfanilamide, N(sup 1)-2-pyridyl-', '4-amino-N-(pyridin-2-yl)benzene-1-sulfonamide', 'CHEBI:132842', 'UNII-Y5V2N1KE8U', 'NSC-4753', 'EINECS 205-642-7', 'Y5V2N1KE8U', 'NSC-41791', '4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE', 'Sulfapyridine-13C6', 'DTXSID3026067', '4-amino-n-(2-pyridinyl)benzenesulfonamide', 'AI3-01049', 'MLS000069725', 'DTXCID206067', 'Sulfapyridine [USP:INN:BAN]', 'Sulphapyridin', 'A 499', 'NSC4753', 'EC 205-642-7', 'NCGC00016408-01', 'Sulfanilamide, N1-2(1H)-pyridylidene-', 'CAS-144-83-2', 'SMR000058213', 'SULFAPYRIDINE MELTING POINT STANDARD', 'Solfapiridina [DCIT]', 'Sulfapyridinum (INN-Latin)', 'Sulfapiridina (INN-Spanish)', 'WLN: T6NJ BMSWR DZ', '4-amino-N-(2-pyridyl)benzenesulfonamide', 'SULFAPYRIDINE (MART.)', 'SULFAPYRIDINE [MART.]', 'SULFAPYRIDINE (USP-RS)', 'SULFAPYRIDINE [USP-RS]', 'Sulfapyridine (USP:INN:BAN)', '2-Sulfanilamidopyridin [German]', 'SULFAPYRIDINE (USP IMPURITY)', 'SULFAPYRIDINE [USP IMPURITY]', '4-((2-Pyridylamino)sulfonyl)aniline', 'SULFAPYRIDINE (USP MONOGRAPH)', 'SULFAPYRIDINE [USP MONOGRAPH]', 'Sulfapyridine (TN)', '4-Amino-n-2-pyridinyl-benzenesulfonamide', 'SULFASALAZINE IMPURITY J (EP IMPURITY)', 'SULFASALAZINE IMPURITY J [EP IMPURITY]', 'SR-01000000207', ""N'-2-Pyridylsulfanilide"", 'Sulfapyridine (USP/INN)', 'ulfapyridine', 'Sulfapyridin', 'sulfapyridine III', 'SFY', 'Prestwick_1015', 'Spectrum_000996', 'Sulfapyridine (Dagenan)', 'Prestwick0_000762', 'Prestwick1_000762', 'Prestwick2_000762', 'Prestwick3_000762', 'Spectrum2_001323', 'Spectrum3_001773', 'Spectrum4_000346', 'Spectrum5_001182', 'SULFAPYRIDINE [MI]', 'CHEMBL700', 'Epitope ID:122235', 'Benzenesulfonamide, 4-amino-N-(2-pyridinyl)-', 'SULFAPYRIDINE [INN]', 'cid_5336', 'Sulfapyridine, >=99.0%', 'Oprea1_344996', 'SCHEMBL44219', 'BSPBio_000804', 'BSPBio_003265', 'KBioGR_000751', 'KBioSS_001476', 'AO-801/41077453', 'DivK1c_000216', 'SPECTRUM1500551', 'SPBio_001445', 'SPBio_002743', 'SULFAPYRIDINE [WHO-DD]', 'BPBio1_000886', 'BDBM39340', 'GECHUMIMRBOMGK-UHFFFAOYSA-', 'GTPL12698', 'HMS500K18', 'KBio1_000216', 'KBio2_001476', 'KBio2_004044', 'KBio2_006612', 'KBio3_002766', 'J01EB04', 'NINDS_000216', '4-(2-Pyridinylsulfonyl)aniline #', 'HMS1570I06', 'HMS1921C03', 'HMS2092K05', 'HMS2097I06', 'HMS2233H20', 'HMS3372N13', 'HMS3714I06', 'Pharmakon1600-01500551', 'SULFAPYRIDINE [ORANGE BOOK]', 'HY-B0212', 'NSC41791', 'Tox21_110426', 'CCG-39261', 'M&B693', 'MFCD00038036', 'NSC757329', 's1617', '2-(p-Aminobenzenesulfonamido)pyridine', 'AKOS000121424', 'Tox21_110426_1', 'CS-2157', 'DB00891', 'HS-0063', 'M&B-693', 'NSC-757329', 'IDI1_000216', 'UPCMLD0ENAT5889155:001', 'NCGC00016408-02', 'NCGC00016408-03', 'NCGC00016408-04', 'NCGC00016408-05', 'NCGC00016408-06', 'NCGC00016408-09', 'NCGC00016408-10', 'NCGC00022008-03', 'NCGC00022008-04', 'AC-26818', 'SBI-0051525.P003', '4-azanyl-N-pyridin-2-yl-benzenesulfonamide', 'N1-2(1H)-PYRIDYLIDENESULFANILAMIDE', 'AB00052100', 'NS00000225', 'EN300-21145', 'Sulfapyridine 1000 microg/mL in Acetonitrile', 'D02434', 'AB00052100_14', 'AB00052100_15', 'A808279', 'Sulfapyridine, VETRANAL(TM), analytical standard', 'Q3976827', 'SR-01000000207-2', 'SR-01000000207-3', 'W-108148', 'BRD-K41406082-001-05-5', 'BRD-K41406082-001-09-7', 'Z104492884', '4-amino-N-(1,2-dihydropyridin-2-ylidene)benzenesulfonamide', 'Sulfapyridine, European Pharmacopoeia (EP) Reference Standard', '4-Amino-N-(pyrimidin-2-yl) benzenesulfonamide (Sulfadiazine) (14)', 'Sulfapyridine, United States Pharmacopeia (USP) Reference Standard', 'Sulfapyridine Melting Point Standard, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)', 'Sulfapyridine melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'sulfapyridine', 'Sulfapyridine', '144-83-2']"	249.057198	0.5953699999999995	positive	mcedrug	pluskal_fda_drugs_5005_E16_id
NCYVXEGFNDZQCU-UHFFFAOYSA-N	NCYVXEGFNDZQCU	CCN(CC)C(=O)c1cnccc1	CCN(CC)C(=O)c1cnccc1	Nikethamide	['Nikethamide', 'N,N-DIETHYLNICOTINAMIDE', '59-26-7', 'Anacardone', 'Nicethamide', 'Coramine', 'Nikethyl', 'Corvotone', 'Corvin', '3-Pyridinecarboxamide, N,N-diethyl-', 'Anacordone', 'Carbamidal', 'Nicamide', 'Nicetamide', 'Nicorine', 'Pyricardyl', 'Niamine', 'Nicotinic acid diethylamide', 'Camphozone', 'Canfodiamina', 'Cardiamide', 'Cardiamina', 'Cardiamine', 'Coraetamidum', 'Coraethamide', 'Coraethamidum', 'Cordiamine', 'Corethamide', 'Dynamicarde', 'Nicordamin', 'Niketamide', 'Niketharol', 'Niketilamid', 'Niquetamida', 'Procardine', 'Salvacorin', 'Stellamine', 'Ventramine', 'Astrocar', 'Cardamine', 'Cardiagen', 'Cardiamid', 'Cardimon', 'Citocor', 'Coracon', 'Coralept', 'Coravita', 'Corazone', 'Cordiamid', 'Cordiamin', 'Corditon', 'Cordynil', 'Corediol', 'Corespin', 'Coretone', 'Cormotyl', 'Cornotone', 'Corotonin', 'Corovit', 'Corvitan', 'Corvitol', 'Corywas', 'Danamine', 'Dinacoryl', 'Dynacoryl', 'Elitone', 'Eucoran', 'Hansacor', 'Inicardio', 'Kardiamid', 'Kardonyl', 'Kordiamin', 'Leptamin', 'Mediamid', 'Nicoryl', 'Nikardin', 'Niketamid', 'Nikorin', 'Percoral', 'Procorman', 'Reformin', 'Rehormin', 'Salvacard', 'Sancora', 'Solyacord', 'Stiminol', 'Stimulin', 'Tonocor', 'Corivo', 'Cormed', 'Cormid', 'Diethylnicotinamide', 'Diethyl-Nicotamide', 'Nisetamide', 'Nicor', 'N,N-diethylpyridine-3-carboxamide', 'Dietilamide-Carbopiridina', 'Diaethyl-nicotinamid', 'Nicethamidum', 'Pyridine-3-carboxydiethylamide', 'Carditonic', 'Vasazol', 'Pyridine-3-carboxylic acid diethylamide', 'N,N-Diethyl-3-pyridinecarboxamide', '.beta.-Pyrimidum', 'Nicotinamide, N,N-diethyl-', 'Ni-Cor', 'Diethylamid kyseliny nikotinove', 'MFCD00006386', 'NSC-130820', 'DTXSID9046524', '368IVD6M32', 'Nikethamide (INN)', 'NCGC00166026-01', 'Nicaethamidum', 'Nicotinamide,N-diethyl-', 'beta-Pyrimidum', 'NIKETHAMIDE [INN]', 'WLN: T6NJ CVN2&2', 'Nicetamide [DCIT]', '3-Pyridinecarboxamide,N-diethyl-', 'Nicetamida', 'Coramin', 'Nicetamida [INN-Spanish]', 'Nicethamidum [INN-Latin]', 'Diaethyl-nicotinamid [German]', 'Diaethylamidum acidi nicotinici', 'EINECS 200-418-5', 'NSC 130820', 'Diethylamid kyseliny nikotinove [Czech]', 'BRN 0005743', 'Nickethamide', 'Niketamine', 'Nikethamide [INN:BAN:NF]', 'Ecoran', 'UNII-368IVD6M32', 'AI3-01438', 'Coractiv N', 'Carditonic (TN)', 'N,N-diethyl nicotinamide', 'NIKETHAMIDE [MI]', 'NIKETHAMIDE [MART.]', 'NIKETHAMIDE [WHO-DD]', 'MLS004773905', 'SCHEMBL246456', 'N,N-Diethylnicotinamide, 99%', 'CHEMBL2104607', 'DTXCID7026524', '3-(N,N-Diethylcarbamoyl)pyridine', 'CHEBI:134814', 'HMS3264D18', 'HMS3886G05', 'NIKETHAMIDE [EP MONOGRAPH]', 'Pharmakon1600-01506157', 'HY-B1280', 'Tox21_112295', 'BDBM50248014', 'NSC-62103', 'NSC760377', 's4887', 'AKOS003607578', 'N,N-Diethylnicotinamide (Nikethamide)', 'CCG-213619', 'CS-8003', 'DB13655', 'MB00187', 'NSC-169863', 'NSC-760377', 'CAS-59-26-7', 'NCGC00166026-02', 'AC-12043', 'AC-31724', 'AS-48195', 'SMR000059067', 'D0514', 'NS00008862', 'D07408', 'F19704', 'AB01563149_01', 'EN300-6492955', 'Q902548', 'SR-01000939653', 'SR-01000939653-2', 'W-105333', 'N,N-Diethylnicotinamide, tested according to Ph.Eur.', 'Z31723199', 'Nikethamide, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H', 'Nikethamide', 'Nikethamide', '59-26-7']	178.110613	1.50889	positive	mcedrug	pluskal_fda_drugs_5005_E16_id
JGSARLDLIJGVTE-MBNYWOFBSA-N	JGSARLDLIJGVTE	CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	penicillin g	['penicillin g', 'Benzylpenicillin', '61-33-6', 'Benzyl penicillin', 'Benzylpenicillinic acid', 'Free penicillin II', 'Pencillin G', 'Benzylpenicillin G', 'Dropcillin', 'Free penicillin G', 'Gelacillin', 'Liquacillin', 'Pharmacillin', 'Pradupen', 'Cilopen', 'Bencilpenicilina', 'Specilline G', 'Benzylpenicillinum', 'Cilloral', 'Cosmopen', 'Pfizerpen', 'Benzylpenicilline', 'Free benzylpenicillin', 'Benzopenicillin', 'bensylpenicillin', '(5R,6R)-Benzylpenicillin', '6-(2-Phenylacetamido)penicillanic acid', 'Penicillin, (phenylmethyl)-', 'benzyl benicillin', 'Galofak', 'Compocillin G', 'Penicillin-G potassium', 'CHEBI:18208', 'HSDB 3166', 'Benzylpenicillinum [Latin]', 'Penicillinic acid, (phenylmethyl)-', 'Phenylacetamidopenicillanic acid', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'EINECS 200-506-3', 'UNII-Q42T66VG0C', 'NSC 193396', 'BRN 0044740', 'Q42T66VG0C', '(Phenylmethyl)penicillin', 'Benzyl-6-aminopenicillinic acid', 'Penicillinic acid, benzyl-', 'NSC-193396', 'DTXSID5046934', 'Ursopen', 'J01CE01', '4-27-00-05861 (Beilstein Handbook Reference)', '(Phenylmethyl)penicillinic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)- (2S-(2alpha,5alpha,6beta))-', 'Benzylpenicillin (INN)', 'Benzylpenicillinum (Latin)', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-', 'BENZYLPENICILLIN [INN]', 'BENZYLPENICILLIN (MART.)', 'BENZYLPENICILLIN [MART.]', 'Cillora', 'PenicillinG', 'Bencilpenicilina [Spanish]', 'Benzylpenicilline [French]', 'Benzylpenicillin [INN:BAN]', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2alpha,5alpha,6beta)]-', 'SMR000538912', 'PHENOXYMETHYLPENICILLIN IMPURITY A (EP IMPURITY)', 'PHENOXYMETHYLPENICILLIN IMPURITY A [EP IMPURITY]', 'NSC193396', 'Penicillin,(S)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-', 'PENICILLIN-G', 'NSC131815', 'Spectrum_000933', 'CHEMBL29', 'Prestwick0_001078', 'Prestwick1_001078', 'Prestwick2_001078', 'Prestwick3_001078', 'Spectrum2_000518', 'Spectrum3_000542', 'Spectrum4_000471', 'Spectrum5_001108', 'Epitope ID:114070', 'PENICILLIN G [MI]', 'SCHEMBL3783', 'PENICILLIN G [HSDB]', 'BSPBio_001096', 'BSPBio_002183', 'KBioGR_000942', 'KBioSS_001413', 'PENICILLIN G [VANDF]', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-(2alpha,5alpha,6beta))-', 'MLS000766897', 'MLS001032123', 'MLS001173382', 'DivK1c_000316', 'SPBio_000475', 'SPBio_002998', 'BPBio1_001206', 'GTPL4796', 'DTXCID3026934', 'KBio1_000316', 'KBio2_001413', 'KBio2_003981', 'KBio2_006549', 'KBio3_001683', 'BENZYLPENICILLIN [WHO-DD]', 'NINDS_000316', 'GLXC-25718', 'HMS2875L09', '(2S,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', 'HY-N7139', 'BDBM50022787', 'Phenylacetyl-6-aminopenicillanic acid', 'AKOS005203091', 'DB01053', 'IDI1_000316', 'NCGC00159348-02', 'NCGC00159348-03', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6- (2-phenylacetamido)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-', 'SBI-0051476.P003', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-', 'Bicillin (*Benzathine Salt, Tetrahydrate*)', 'CS-0013727', 'NS00068016', 'C05551', 'D02336', '(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]', 'A833169', 'EN300-19631164', 'Q258450', 'W-109262', 'Benzylpenicillin 1000 microg/mL in Acetonitrile:Water', 'BRD-K55191674-236-03-7', 'BRD-K55191674-237-02-7', 'BRD-K55191674-237-12-6', 'Benzylpenicillin, Antibiotic for Culture Media Use Only', '2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid', 'PHENOXYMETHYLPENICILLIN POTASSIUM IMPURITY A [EP IMPURITY]', 'PHENOXYMETHYLPENICILLIN (BENZATHINE) TETRAHYDRATE IMPURITY A [EP IMPURITY]', '(+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-[(PHENYLACETYL)AMINO]-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid anion (Penicillin G)', '3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-', '4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-, (2S,5R,6R)-', '6130-64-9', 'Procaine penicillin', 'Duracillin A.S.', 'Procaine penicillin G monohydrate', 'Procaine penicillin G hydrate', 'Procaine penicilline G hydrate', 'Penicillin 100', 'Penicillin G procaine hydrate', 'Crysticillin a.s.', 'Penicillin G procaine [USP]', '17R794ESYN', 'Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono((2S,5R,6R)-3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate), monohydrate', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid compound with 2-(diethylamino)ethyl p-aminobenzoate (1:1) monohydrate', 'Crysticillin', 'Despacilina', 'Distaquaine', 'Ledercillin', 'Millicillin', 'Parencillin', 'Premocillin', 'Prostabillin', 'Afsillin', 'Aquacilina', 'Aquacillin', 'Aquasuspen', 'Avloprocil', 'Cilicaine', 'Duracillin', 'Kabipenin', 'Mylipen', 'Neoproc', 'Procanodia', 'Sharcillin', 'Wycillin', 'Depo-Penicillin', 'Penaquacaine G', 'Ampin-penicillin', 'Abbocillin-DC', 'Flo-Cillin', 'Pen-Fifty', 'Pro-pen', 'Diurnal-Penicillin', 'Flo-Cillin aqueous', 'Penicillin G procaine (USP)', 'Bactracillin G', 'NOVOCAINE PENICILLIN', 'Procaine benzylpenicillinate hydrate', 'Benzylpenicillin procaine monohydrate', 'UNII-17R794ESYN', 'Duracillin (TN)', 'Penicillin G procaine salt monohydrate', 'Procaini benzylpenicillinum', 'Procaine Penicillin [BAN]', 'SCHEMBL18076', 'Benoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono((2S-(2alpha,5alpha,6beta))-3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate), monohydrate', 'CHEMBL1200936', 'Penicillin G procaine (hydrate)', 'DTXSID40210207', 'PENICILLIN G PROCAINE [MI]', 'HY-N7120', 's5515', 'PENICILLIN G PROCAINE [VANDF]', 'AKOS040742385', 'CCG-270158', 'MS-30508', 'PROCAINE BENZYLPENICILLIN [WHO-DD]', 'PROCAINE BENZYLPENICILLIN [WHO-IP]', 'PENICILLIN G PROCAINE [GREEN BOOK]', 'PENICILLIN G PROCAINE [ORANGE BOOK]', 'CS-0099461', 'NS00076294', 'D02461', 'F82417', 'Penicillin G procaine salt hydrate, ~1000 U/mg', 'PROCAINI BENZYLPENICILLINUM [WHO-IP LATIN]', 'Q13026783', '2-(diethylamino)ethyl 4-aminobenzoate (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate', '2-(diethylamino)ethyl 4-aminobenzoate;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate', 'penicillin g', 'Penicillin G procaine (hydrate)', '6130-64-9']	334.098728	0.8060899999999998	negative	mcedrug	pluskal_fda_drugs_5005_E16_id
XULSCZPZVQIMFM-IPZQJPLYSA-N	XULSCZPZVQIMFM	CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NC(CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1	CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1	Odevixibat	['Odevixibat', '501692-44-0', 'A4250', 'AZD8294', 'AR-H064974', 'A-4250', 'Odevixibat [USAN]', '2W150K0UUC', 'AZD-8294', 'UNII-2W150K0UUC', 'Odevixibat (USAN)', '(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid', 'Butanoic acid, 2-(((2R)-((((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,2,5-benzothiadiazepin-8-yl)oxy)acetyl)amino)(4-hydroxyphenyl)acetyl)amino)-, (2S)-', 'Butanoic acid, 2-(((2R)-2-((2-((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,2,5-benzothiadiazepin-8-yl)oxy)acetyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)-, (2S)-', 'example 5 (US9694018B1)', 'example 5 [US9694018B1]', '(S)-2-((R)-2-(2-((3,3-Dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[f][1,2,5]thiadiazepin-8-yl)oxy)acetamido)-2-(4-hydroxyphenyl)acetamido)butanoic acid', 'odevixibatum', 'ODEVIXIBAT [INN]', 'ODEVIXIBAT [WHO-DD]', 'SCHEMBL946468', 'CHEMBL4297588', 'ODEVIXIBAT [ORANGE BOOK]', 'BDBM77040', 'GTPL11194', 'DTXSID601336860', 'EX-A5384', 'WHO 10706', 'AKOS040742326', 'AT28924', 'BO181253', 'MS-31290', 'HY-109120', 'CS-0078340', 'A4250?', 'D11716', 'US9694018, 5', '(2S)-2-(((2R)-2-((((3,3-Dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro- 1,2,5-benzothiadiazepin-8-yl)oxy)acetyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)butanoic acid', '(2S)-2-(((2R)-2-((((3,3-Dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepin-8-yl)oxy)acetyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)butanoic acid', '(2S)-2-[(2R)-2-(2-{[3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1h-1lambda6,2,5-benzothiadiazepin-8-yl]oxy}acetamido)-2-(4-hydroxyphenyl)acetamido]butanoic acid', 'Odevixibat', 'Odevixibat', '501692-44-0']	740.291356	3.9222300000000017	both	mcedrug	pluskal_fda_drugs_5005_E16_id
HKDLNTKNLJPAIY-WKWWZUSTSA-N	HKDLNTKNLJPAIY	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C	Ulipristal	['Ulipristal', '159811-51-5', 'Uliprisnil', '6J5J15Q2X8', 'UNII-6J5J15Q2X8', 'Ulipristal-d3', 'PGL 4001', 'Ulipristal [USAN:INN:BAN]', 'VA 2914', '11beta-(4-(Dimethylamino)phenyl)-17-hydroxy-19-norpregna-4,9-diene-3,20-dione', '(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one', 'RTI-3021-022', '(8S,11R,13S,14S,17R)-17-acetyl-11-(4-(dimethylamino)phenyl)-17-hydroxy-13-methyl-6,7,8,11,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', '17alpha-acetoxy-11beta-(4-N,N-dimethylaminophenyl)-19-norpregna-4,9-diene-3,20-dione', '19-Norpregna-4,9-diene-3,20-dione, 11-[4-(dimethylamino)phenyl]-17-hydroxy-, (11beta)-', 'Ulipristal [INN]', 'ellae', 'ulipristalum', 'CDB-3236;Deacetyl CDB-2914', 'C28H35NO3', '11beta-[4-(Dimethylamino)phenyl]-17-hydroxy-19-norpregna-4,9-diene-3,20-dione', 'Ulipristal (USAN/INN)', 'ULIPRISTAL [USAN]', 'ULIPRISTAL [VANDF]', 'ULIPRISTAL [WHO-DD]', 'Ulipristal acetate ulipristal', 'SCHEMBL545159', 'ULIPRISTAL [EMA EPAR]', 'CHEMBL2103846', 'G03AD02', 'G03XB02', 'CHEBI:177631', 'HKDLNTKNLJPAIY-WKWWZUSTSA-N', 'DTXSID501025842', 's3081', 'AKOS025401807', 'DB08867', 'AC-25786', 'BS-15555', 'HY-14959', 'ULIPRISTAL ACETATE ULIPRISTAL [MI]', 'CS-0003658', 'NS00072051', 'D09567', 'H12074', 'A906751', 'EN300-20385172', 'Q27264992', '11-beta-(4-(dimethylamino)phenyl)-17-hydroxy-19-norpregna-4,9-diene-3,20-dione', '(1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(8S,11R,13S,14S,17R)-17-Acetyl-11-(4-dimethylamino-phenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', 'Ulipristal', 'Ulipristal', '159811-51-5']	433.261694	4.5368800000000045	positive	mcedrug	pluskal_fda_drugs_5005_E16_id
CAJIGINSTLKQMM-UHFFFAOYSA-N	CAJIGINSTLKQMM	CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1	CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1	Propoxycaine	"['Propoxycaine', '86-43-1', '2-(diethylamino)ethyl 4-amino-2-propoxybenzoate', 'Pravocaine', 'Ranocaine', 'Propoxicainum', 'Blockain', 'Propoxycaine [INN]', '2-Diethylaminoethyl 4-amino-2-propoxybenzoate', 'CHEBI:8496', '4-Amino-2-propoxybenzoic acid, 2-(diethylamino)ethyl ester', ""2'-Diethylaminoethyl 2-propoxy-4-aminobenzoate"", 'BENZOIC ACID, 4-AMINO-2-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER', 'EPD1EH7F53', '2-Diethylaminoethyl 4-amino-2-propoxybenzoic acid ester', 'Propossicaina [DCIT]', 'Propossicaina', 'Propoxicaina', 'Propoxycainum', 'Propoxycainum [INN-Latin]', 'Propoxicaina [INN-Spanish]', 'Win 3459-2', 'NCGC00016505-01', 'CAS-550-83-4', 'EINECS 201-670-9', 'UNII-EPD1EH7F53', 'BRN 2382110', 'Prestwick0_001059', 'Prestwick1_001059', 'Prestwick2_001059', 'Prestwick3_001059', 'CHEMBL1195', 'SCHEMBL83073', 'BSPBio_001018', 'PROPOXYCAINE [WHO-DD]', 'SPBio_002939', 'BPBio1_001120', 'DTXSID6047866', 'CAJIGINSTLKQMM-UHFFFAOYSA-N', 'BDBM50225492', 'DB09342', 'SB82647', 'NCGC00016505-02', 'NCGC00016505-04', 'NCGC00016505-06', 'AB00514714', 'NS00015460', '2-(diethylamino)ethyl4-amino-2-propoxybenzoate', 'C07895', 'AB00514714_06', '2-(diethylamino)ethyl 4-amino-2-propoxy-benzoate', 'EN300-18562918', 'J-506353', 'Q7250421', 'BRD-K18250272-003-03-7', 'Propoxycaine hydrochloride', '550-83-4', 'Propoxycaine HCl', 'Propoxycaine (hydrochloride)', 'Ravocaine hydrochloride', 'NSC-760044', 'PROPOXYCAINE HYDROCHLORIDE (200 MG)', 'DTXSID6045325', '2-(diethylamino)ethyl 4-amino-2-propoxybenzoate;hydrochloride', 'Propoxycaine hydrochloride [USP]', '2-(Diethylamino)ethyl 4-amino-2-propoxybenzoate monohydrochloride', 'K490D39G46', 'Pravocaine hydrochloride', 'Propoxycaine hydrochloride (USP)', 'WIN 3459', 'EINECS 208-988-7', 'UNII-K490D39G46', 'Blockain Hydrochloride', 'Propoxycainehydrochloride', '4-Amino-2-propoxybenzoic acid 2-(diethylamino)ethyl ester hydrochloride', 'CHEMBL1769', 'SCHEMBL24720', 'Blockaine hydrochloride (TN)', 'MLS002154133', 'DTXCID4025325', '3-BENZOYLPROPIONICACIDOXIME', 'GITPCGSPKUQZTE-UHFFFAOYSA-N', 'HMS1571C20', 'Pharmakon1600-01505572', 'HY-B1243', 'Tox21_110462', 'NSC760044', 'AKOS030526159', 'CCG-213485', 'CS-4955', 'NSC 760044', 'PROPOXYCAINE HYDROCHLORIDE [MI]', 'BENZOIC ACID, 4-AMINO-2-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER, MONOHYDROCHLORIDE', 'PROPOXYCAINEHYDROCHLORIDE(200MG)', 'AS-82901', 'PROPOXYCAINE HYDROCHLORIDE [MART.]', 'SMR001233440', 'PROPOXYCAINE HYDROCHLORIDE [WHO-DD]', 'NS00080099', 'D02099', 'F85274', 'PROPOXYCAINE HYDROCHLORIDE [ORANGE BOOK]', 'PROPOXYCAINE HYDROCHLORIDE [USP IMPURITY]', 'SR-01000841224', 'SR-01000841224-2', 'Q27281938', '2-(Diethylamino)ethyl 4-amino-2-propoxybenzoate hydrochloride', '4-Amino-2-propoxybenzoesaure-ss-diathylamino-athylester-hydrochlorid', 'Propoxycaine', 'Propoxycaine (hydrochloride)', '550-83-4']"	294.194343	1.6584699999999994	positive	mcedrug	pluskal_fda_drugs_5005_E16_id
HXLOHDZQBKCUCR-VTHDOGFWSA-N	HXLOHDZQBKCUCR	CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN(C)S(C)(=O)=O)cc2ccccc21	CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21	Velusetrag	['Velusetrag', 'TD-5108', '866933-46-2', 'J4VNV64ARB', '1,2-dihydro-n-[(3-endo)-8-[(2r)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]oct-3-yl]-1-(1-methylethyl)-2-oxo-3-quinolinecarboxamide', 'TD 5108', '3-Quinolinecarboxamide, 1,2-dihydro-N-((3-endo)-8-((2R)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-', 'Velusetrag [USAN]', 'VELUSETRAG [INN]', 'UNII-J4VNV64ARB', 'Velusetrag [USAN:INN]', 'VELUSETRAG [WHO-DD]', 'GTPL8425', 'SCHEMBL2917361', 'CHEMBL2087337', 'DTXSID001029768', 'Serotonin 5-HT4 Receptor Agonists', 'BDBM50391069', 'AKOS040754346', 'compound 15 [PMID 22959244]', 'DB12702', 'HY-10457', 'MS-29375', 'CS-0002610', 'NS00073299', 'E98885', 'N-((1R,3R,5S)-8-((2R)-2-HYDROXY-3-(METHYL(METHYLSULFONYL)AMINO)PROPYL)-8- AZABICYCLO(3.2.1)OCT-3-YL)-1-(1-METHYLETHYL)-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE', 'N-((1R,3R,5S)-8-((2R)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide', 'N-[(1R,5S)-8-[(2R)-2-hydroxy-3-(methyl-methylsulfonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide', 'N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide', 'Velusetrag', 'Velusetrag', '866933-46-2']	504.240641	1.976660000000001	positive	mcedrug	pluskal_fda_drugs_5005_E16_id
CEIJFEGBUDEYSX-FZDBZEDMSA-N	CEIJFEGBUDEYSX	O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1	O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1	Tandospirone	['Tandospirone', '87760-53-0', 'CHEMBL274047', 'DTXSID6048836', 'Metanopirone', 'Tandospirone (INN)', '(3aR,4S,7R,7aS)-2-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'NCGC00182990-01', 'TANDOSPIRONE [INN]', '(1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aalpha,4beta,7beta,7aalpha)-', '190230I669', 'Tandospirone [INN:BAN]', 'tandospirona', 'tandospironum', '(3aR,4S,7R,7aS)-2-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'UNII-190230I669', 'TANDOSPIRONE [MI]', 'GTPL55', 'SCHEMBL49026', 'TANDOSPIRONE [WHO-DD]', 'DTXCID3028762', 'Tandospirone, >=98% (HPLC)', 'CEIJFEGBUDEYSX-FZDBZEDMSA-N', 'CHEBI:145673', 'Tox21_113318', 'AC-754', 'BDBM50099385', 'BDBM50368723', 'MFCD00904852', 'AKOS015966978', 'CS-1709', 'DB12833', 'AS-77283', 'HY-14558', 'CAS-87760-53-0', 'NS00068624', 'D08561', 'A897877', 'Q6151362', '(1R*,2S*,3R*,4S*)-N-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-2,3-NORBORNANEDICARBOXIMIDE', '(1R,2S,6R,7S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione', '(1S,2R,6S,7R)-4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4-aza-tricyclo[5.2.1.0*2,6*]decane-3,5-dione', '3a,4,7,7a-hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-4,7-methano-1H-isoindole-1,3(2H)-dione', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3A.ALPHA.,4.BETA.,7.BETA.,7A.ALPHA.)-', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3AR,4S,7R,7AS)-REL-', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aa,4ss,7ss,7aa)-', 'rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'Tandospirone', 'Tandospirone', '87760-53-0']	383.232125	1.0292900000000005	positive	mcedrug	pluskal_fda_drugs_5005_E16_id
GLBJJMFZWDBELO-UHFFFAOYSA-N	GLBJJMFZWDBELO	COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1	COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1	pimobendan	['pimobendan', '74150-27-9', 'pimobendane', 'Acardi', 'dl-Pimobendan', 'Vetmedin', 'd-Pimobendan', 'Pimobendan, (-)-', '(-)-Pimobendan', 'Pimobendanum', 'l-Pimobendan', 'Racemic pinobendan', '(+)-Pimobendan', 'UD-CG 115 BS', 'UD-CG 115', 'UD-CG-115BS', 'Racemic pimobendan', '118428-37-8', 'Pimobendan, (+)-', 'Pimobendan (Vetmedin)', 'UDCG-115', 'UD-CG-115', 'Pimobendan [INN-Spanish]', 'Pimobendane [INN-French]', 'Pimobendanum [INN-Latin]', 'UNII-34AP3BBP9T', '118428-38-9', '34AP3BBP9T', '3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one', '6-(2-(4-METHOXYPHENYL)-1H-BENZO[D]IMIDAZOL-5-YL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE', 'CHEBI:32003', 'BRN 4207330', 'CHEMBL24646', '613JXV89SU', '9HTU209Z0N', 'DTXSID8048280', '3(2H)-Pyridazinone, 4,5-dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-, (+)-', '3(2H)-Pyridazinone, 4,5-dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-, (-)-', '6-(2-(4-Methoxyphenyl)-4,5-dihydro-1H-benzimidazol-5-yl)-5-methyl-3(2H)-pyridazinone', 'FORTEKOR PLUS COMPONENT PIMOBENDAN', 'PIMOBENDAN COMPONENT OF FORTEKOR PLUS', 'Pimobendan (INN-Spanish)', 'Pimobendane (INN-French)', 'Pimobendanum (INN-Latin)', 'PIMOBENDAN (MART.)', 'PIMOBENDAN [MART.]', '3(2H)-Pyridazinone, 4,5-dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-', '6-(2-(4-methoxyphenyl)-1H-benzo[d]imidazol-6-yl)-5-methyl-4,5-dihydropyridazin-3(2H)-one', '6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one', 'PIMOBENDAN (USP-RS)', 'PIMOBENDAN [USP-RS]', 'PIMOBENDAN (EP IMPURITY)', 'PIMOBENDAN [EP IMPURITY]', 'PIMOBENDAN (USP MONOGRAPH)', 'PIMOBENDAN [USP MONOGRAPH]', 'PIMOBENDAN (EMA EPAR VETERINARY)', 'PIMOBENDAN [EMA EPAR VETERINARY]', '3(2H)-PYRIDAZINONE, 4,5-DIHYDRO-6-(2-(4-METHOXYPHENYL)-1H-BENZIMIDAZOL-5-YL)-5-METHYL-, (+/-)-', '3(2H)-PYRIDAZINONE, 4,5-DIHYDRO-6-(2-(4-METHOXYPHENYL)-1H-BENZIMIDAZOL-6-YL)-5-METHYL-', '(+)-UD-CG 115BS', '(-)-UD-CG 115BS', 'NCGC00274063-01', 'UNII-613JXV89SU', 'UNII-9HTU209Z0N', 'VetmedinChew', 'Pimobendan [USAN:INN:BAN]', 'rac Pimobendan', 'UD-CG115', 'Pimobendan,USP', 'Pimobendan EP5', '6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-4,5-dihydropyridazin-3(2H)-one', 'Vetmedin-CA1', 'Acardi (TN)', 'SolutitionKitsPimobendan', 'PIMOBENDAN [MI]', 'PIMOBENDAN [INN]', 'PIMOBENDAN [JAN]', 'PIMOBENDAN [USAN]', '(+)-4,5-Dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-3(2H)-pyridazinone', '(-)-4,5-Dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazol-5-yl)-5-methyl-3(2H)-pyridazinone', '4,5-Dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-3(2H)-pyridazinone', 'PIMOBENDAN [WHO-DD]', 'SCHEMBL27623', 'MLS006010188', 'Pimobendan (JAN/USAN/INN)', 'PIMOBENDAN [GREEN BOOK]', 'DTXCID9028255', 'Pimobendan, >=98% (HPLC)', 'HMS3655I03', 'HMS3884C21', 'KUC109647N', 'BCP02958', 'HY-B0204', 'AC-689', 'BDBM50282617', 'MFCD00761648', 's1550', 'AKOS015851937', 'AKOS015967705', 'CCG-267853', 'DB11450', 'KS-1280', '4,5-dihydro-6-(2-(4-methoxyphenyl)-1H-benzimidazole-5-yl)-5-methyl-3(2H)-pyridazinone', 'KSC-210-009', 'NCGC00274063-04', 'NCGC00274063-05', '118428-36-7', 'Pimobendan 100 microg/mL in Acetonitrile', 'SMR002530068', 'BCP0726000255', 'FT-0630830', 'P2779', 'SW219717-1', 'D01133', 'AB01274800-01', 'AB01274800_02', 'EN300-27067685', 'Q414351', 'J-517984', 'Pimobendan, United States Pharmacopeia (USP) Reference Standard', '4,5-dihydro-6-[2-(4-methoxy-phenyl)-1h-benzimidazol-5-yl]-5-methyl-3 (2h)-pyridazinone', '4,5-Dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-5-methyl-3(2H)-pyridazinone', 'Pimobendan for system suitability, European Pharmacopoeia (EP) Reference Standard', '(+/-)-4,5-DIHYDRO-6-(2-(P-METHOXYPHENYL)-5-BENZIMIDAZOLYL)-5-METHYL-3(2H)-PYRIDAZINONE', '6-[2-(4-methoxyphenyl)-1H-1,3-benzodiazol-6-yl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one', 'pimobendan', 'Pimobendan', '74150-27-9']	334.142976	1.7730399999999995	both	mcedrug	pluskal_fda_drugs_5005_E17_id
SEEPANYCNGTZFQ-UHFFFAOYSA-N	SEEPANYCNGTZFQ	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	sulfadiazine	['sulfadiazine', '68-35-9', 'Sulphadiazine', 'Sulfapyrimidine', 'Sulfadiazin', 'Sulfazine', 'Adiazine', 'Sulfadiazene', 'Adiazin', 'Debenal', 'Pyrimal', 'Liquadiazine', 'Sulfapyrimidin', 'Coco-Diazine', '2-Sulfanilamidopyrimidine', 'Cremodiazine', 'Cremotres', 'Deltazina', 'Diazolone', 'Eskadiazine', 'Microsulfon', 'Palatrize', 'Piridisir', 'Quadramoid', 'Sanodiazine', 'Spofadrizine', 'Sterazine', 'Sulfatryl', 'Sulfonsol', 'Theradiazine', 'Trifonamide', 'Neazine', 'Pirimal', 'Quadetts', 'Truozine', 'Trisem', 'Honey diazine', 'Sulfanilamidopyrimidine', 'Lipo-Diazine', 'Lipo-Levazine', 'Tri-Sulfameth', 'Metha-Meridiazine', 'Sulfadiazina', 'Sulfadiazinum', 'Diazovit', 'Neotrizine', 'Sulfolex', 'Terfonyl', 'Diazin', 'Sulfose', 'Sulphadiazine E', 'Triple Sulfas', 'Di-Azo-Mul', 'Thi-Di-Mer', '2-Sulfanilylaminopyrimidine', 'Sulfapirimidin', '4-amino-N-(pyrimidin-2-yl)benzenesulfonamide', 'Pecta-diazine, suspension', 'Solfadiazina', 'Codiazine', 'Silvadene', 'Benzenesulfonamide, 4-amino-N-2-pyrimidinyl-', '4-amino-N-pyrimidin-2-ylbenzenesulfonamide', '2-Sulfanilamidopyrimidin', 'Pyrimidine, 2-sulfanilamido-', 'RP 2616', 'N(1)-2-pyrimidylsulfanilamide', 'N(1)-2-pyrimidinylsulfanilamide', '2-Sulfapyrimidine', '4-AMINO-N-2-PYRIMIDINYLBENZENESULFONAMIDE', 'N(sup 1)-2-Pyrimidinylsulfanilamide', 'Sulfadiazinum [INN-Latin]', 'Sulfanilamide, N1-2-pyrimidinyl-', 'S.N. 112', 'Sulfadiazina [INN-Spanish]', 'A 306', 'CHEBI:9328', 'Sulfanilamide, N(sup 1)-2-pyrimidinyl-', '4-amino-N-(pyrimidin-2-yl)benzene-1-sulfonamide', 'Sulfanilamide, N1-2(1H)-pyrimidinylidene-', '4-amino-N-pyrimidin-2-yl-benzenesulfonamide', 'A-306', 'EINECS 200-685-8', 'NSC 35600', 'Sildaflo', 'BRN 0235192', 'DTXSID7044130', '4-Amino-N-2-pyrimidinyl-benzenesulfonamide', 'AI3-01047', 'N(sup1)-2-Pyrimidylsulfanilamide', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide', 'UNII-0N7609K889', 'silver sulfadiazine', 'N(sup1)-2-Pyrimidinylsulfanilamide', 'NSC35600', 'MFCD00006065', 'CHEMBL439', 'S. N. 112', '0N7609K889', 'DTXCID5024130', 'Sulfadiazine [USP:INN:BAN:JAN]', '5-25-10-00067 (Beilstein Handbook Reference)', 'SULFOSE COMPONENT SULFADIAZINE', 'NSC-35600', 'TERFONYL COMPONENT SULFADIAZINE', 'LANTRISUL COMPONENT SULFADIAZINE', 'SULFALOID COMPONENT SULFADIAZINE', 'SDZ', 'CAS-68-35-9', 'NEOTRIZINE COMPONENT SULFADIAZINE', 'SULFADIAZINE COMPONENT OF SULFOSE', 'NCGC00016305-01', 'SULFADIAZINE COMPONENT OF TERFONYL', 'TRISULFAPYRIMIDINES (SULFADIAZINE)', 'CocoDiazine', 'SULFADIAZINE COMPONENT OF LANTRISUL', 'SULFADIAZINE COMPONENT OF SULFALOID', 'Solfadiazina [DCIT]', 'SULFADIAZINE COMPONENT OF NEOTRIZINE', 'Sulfadiazine 100 microg/mL in Acetonitrile', 'TRIPLE SULFOID COMPONENT SULFADIAZINE', 'NSC117870', 'Sulfapyrimidin [German]', 'SULFADIAZINE COMPONENT OF TRIPLE SULFOID', 'Sulfadiazinum (INN-Latin)', 'RP-2616', 'Sulfadiazina (INN-Spanish)', 'SULFADIAZINE (MART.)', 'SULFADIAZINE [MART.]', 'SULFADIAZINE (USP-RS)', 'SULFADIAZINE [USP-RS]', 'SULFADIAZINE (EP MONOGRAPH)', 'SULFADIAZINE (USP IMPURITY)', 'Sulfadiazine (USP:INN:BAN:JAN)', 'SULFADIAZINE [EP MONOGRAPH]', 'SULFADIAZINE [USP IMPURITY]', 'SULFADIAZINE (USP MONOGRAPH)', 'SULFADIAZINE [USP MONOGRAPH]', '2-Sulfanilamidopyrimidin [German]', 'A-306 (VAN)', 'SMR000059113', 'Sulfadiazine (TN)', 'N-(2-Pyrimidinyl)sulfanilamide', 'SULFADIMIDINE IMPURITY B (EP IMPURITY)', 'SULFADIMIDINE IMPURITY B [EP IMPURITY]', 'rBPI21 & Sulfa', 'N1-(Pyrimidin-2-yl)sulfanilamide', 'SR-01000002973', 'SSD', '2-Sulfanilamido-pyrimidine', 'diazine', 'ulfadiazine', 'CRL-8131 & Sulfadiazine', 'N1-2-Pyrimidinylsulfanilamide', 'Sulfadiazine (JAN/USP/INN)', 'Sulfadiazine Base', 'Sulfadiazine,(S)', 'Trisulfapyrimidine, oral suspension', 'Prestwick_428', 'Spectrum_000986', 'Sulfadiazina Reig Jofre', 'Sulfacombin (Salt/Mix)', 'Prestwick0_000023', 'Prestwick1_000023', 'Prestwick2_000023', 'Prestwick3_000023', 'Spectrum2_001319', 'Spectrum3_001362', 'Spectrum4_000342', 'Spectrum5_000992', 'SULFADIAZINE [MI]', '[(4-aminophenyl)sulfonyl]pyrimidin-2-ylamine', 'SULFADIAZINE [INN]', 'SULFADIAZINE [JAN]', 'Epitope ID:140083', 'N1-2-Pyrimidylsulfanilamide', 'Sulfadiazine, >=99.0%', 'SULFADIAZINE [VANDF]', 'Oprea1_081078', 'SCHEMBL24176', 'BSPBio_000085', 'BSPBio_002884', 'KBioGR_000743', 'KBioSS_001466', 'MLS000069423', 'MLS006011457', '720 - Sulfonamides in fish', 'DivK1c_000543', 'SPECTRUM1500546', 'SULFADIAZINE [WHO-DD]', 'SPBio_001417', 'SPBio_002006', 'BPBio1_000095', 'WLN: T6N CNJ BMSWR DZ', 'GTPL12635', 'HMS501L05', 'KBio1_000543', 'KBio2_001466', 'KBio2_004034', 'KBio2_006602', 'KBio3_002104', 'SULFADIAZINE [GREEN BOOK]', 'NINDS_000543', 'GLXC-25873', 'HMS1568E07', 'HMS1921A13', 'HMS2090P09', 'HMS2092I15', 'HMS2095E07', 'HMS2235D19', 'HMS3371L19', 'HMS3655I10', 'HMS3712E07', 'Pharmakon1600-01500546', 'SULFADIAZINE [ORANGE BOOK]', 'AMY33423', 'BCP12140', 'HY-B0273', 'Tox21_110360', 'BDBM50166571', 'CCG-39257', 'NSC757324', 'Recombinant bactericidal/permeability-increasing protein & Sulfadiazine', 's1770', '2-(p-Aminobenzenesulfonamido)pyrimidin', 'AKOS000119073', 'DB00359', 'KS-1144', 'NSC-757324', '2-(4-Aminobenzenesulfonamido)pyrimidine', '4-amino-N-2-pyrimidylbenzenesulfonamide', 'IDI1_000543', 'NCGC00016305-02', 'NCGC00016305-03', 'NCGC00016305-04', 'NCGC00016305-05', 'NCGC00016305-06', 'NCGC00016305-09', 'NCGC00016305-10', 'NCGC00016305-11', 'NCGC00023291-03', 'NCGC00023291-04', 'SULFADIAZINE (TRISULFAPYRIMIDINES)', '2-(4-Aminobenzenesulfonylamino)pyrimidine', 'AC-26817', '4-amino-N-2-pyrimidinyl benzenesulfonamide', 'SBI-0051520.P003', '4-[[(Pyrimidin-2-yl)amino]sulfonyl]aniline', 'AB00052095', 'NS00000198', 'S0579', 'Sulfadiazine 1000 microg/mL in Acetonitrile', 'Sulfadiazine for identification of impurity F', 'SW196657-3', '4-amino-N-(2-pyrimidinyl) benzenesulfonamide', 'EN300-19076', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide #', 'C07658', 'D00587', 'D92267', 'Trisulfapyrimidine, oral suspension (Salt/Mix)', 'AB00052095-13', 'AB00052095-14', 'AB00052095_15', 'AB00052095_16', 'Benzenesulfonamide, 4-amino-N-(2-pyrimidinyl)-', 'Sulfadiazine, VETRANAL(TM), analytical standard', 'A836115', 'Q-201759', 'Q2555060', 'SR-01000002973-2', 'SR-01000002973-3', 'BRD-K32273377-001-05-4', 'BRD-K32273377-001-09-6', '4-AMINO-N-(2-PYRIMIDINYL)-1-BENZENESULFONAMIDE', 'F1657-1720', 'Sulfadiazine, certified reference material, TraceCERT(R)', 'TRISULFAPYRIMIDINES (SULFADIAZINE) [ORANGE BOOK]', 'Z104472626', 'Sulfadiazine, European Pharmacopoeia (EP) Reference Standard', 'Sulfadiazine, United States Pharmacopeia (USP) Reference Standard', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide, N1-(Pyrimidin-2-yl)sulfanilamide', 'Sulfadiazine, Pharmaceutical Secondary Standard; Certified Reference Material', '141582-64-1', 'Sulfadiazine for identification of impurity F, European Pharmacopoeia (EP) Reference Standard', 'Sodium sulfadiazine', 'SULFADIAZINE SODIUM', '547-32-0', 'Sulfadiazin-natrium', 'Sulfadiazine sodium salt', 'Soludiazine', 'Suthogen', 'Sodium sulfapyrimidine', 'Sulfadiazina sodica', 'Soluble sulfadiazine', 'Sulfadiazine (sodium)', 'Monosodium 2-sulfanilamidopyrimidine', '2-Sulfanilamidopyrimidine sodium salt', 'EINECS 208-919-0', 'NSC 117870', 'UNII-84CS1P306F', 'N(sup 1)-2-Pyrimidinylsulfanilamide monosodium salt', '84CS1P306F', 'Sulfadiazina sodica [INN-Spanish]', 'Sulfadiazine sodique [INN-French]', 'Sulfadiazinum natricum [INN-Latin]', 'Benzenesulfonamide, 4-amino-N-2-pyrimidinyl-, monosodium salt', 'Sodium, (N(sup 1)-2-pyrimidinylsulfanilamido)-', 'NSC-117870', 'Sulfanilamide, N(sup 1)-2-pyrimidinyl-, monosodium salt', 'Sulfadiazine sodium [USP:INN]', 'DTXSID20203152', 'Sulfanilamide, N(sup 1)-2-pyrimidinyl-, N(sup 1)-sodium deriv', 'Sulfanilamide, N1-2-pyrimidinyl-, monosodium salt', 'MFCD00067333', 'sodium;(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide sodium salt', 'Solfadiazina sodica', 'Sulfadiazine sodique', 'Sulfadiazinum natricum', 'Sulfadiazine sodium (USP:INN)', '4-amino-N-(pyrimidin-2-yl)benzenesulfonamide, sodium salt', 'Sulfadiazina sodica (INN-Spanish)', 'Sulfadiazine sodique (INN-French)', 'SULFADIAZINE SODIUM (MART.)', 'SULFADIAZINE SODIUM [MART.]', 'Sulfadiazinum natricum (INN-Latin)', 'Solfadiazina sodica [DCIT]', 'SULFADIAZINE SODIUM (USP MONOGRAPH)', 'SULFADIAZINE SODIUM [USP MONOGRAPH]', 'SPS Agar Supplement', 'N1-2-Pyrimidinylsulfanilamide monosodium salt', 'Sulfadiazine sodium (TN)', 'Sulfadiazine sodium (USP)', 'Sulfadiazine Sodium(SD-Na)', 'CHEMBL1200351', 'HY-B0273A', 'DTXCID20125643', 'SULFADIAZINE SODIUM [INN]', 'BCP12144', 's4634', 'SULFADIAZINE SODIUM [WHO-DD]', 'AKOS024430976', 'AKOS025310751', 'CCG-267179', 'SULFADIAZINE SODIUM [GREEN BOOK]', 'SULFADIAZINE SODIUM [ORANGE BOOK]', 'AS-11709', 'SY256852', 'CS-0014298', 'NS00043366', 'D05949', 'A830351', 'sodium;4-amino-N-pyrimidin-2-ylbenzenesulfonamide', 'Q-201760', 'Q27269521', 'Sodium ((4-aminophenyl)sulfonyl)(pyrimidin-2-yl)amide', 'Sulfadiazine sodium salt, analytical standard, >=98%', '4-Amino-N-2-pyrimidinylbenzenesulfonamide sodium salt (1:1)', 'sulfadiazine', 'Sulfadiazine (sodium)', '547-32-0']	250.052447	-0.0096300000000004	positive	mcedrug	pluskal_fda_drugs_5005_E17_id
IYVFNTXFRYQLRP-VVSTWUKXSA-N	IYVFNTXFRYQLRP	CC1OC(OCC2OC(Oc3c(-c4cc(OCCO)c(OCCO)cc4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(OCCO)c(OCCO)cc4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Troxerutin	"['Troxerutin', '7085-55-4', 'Trihydroxyethylrutin', 'Posorutin', 'Troxerutine', 'Vitamin P4', 'Venoruton P4', 'Trioxyethylrutin', ""3',4',7-Tris(hydroxyethyl)rutin"", 'Factor P-zyma', 'Rufen-P4', 'Tris(hydroxyethyl)rutin', 'Tris(hydroxyethyl)rutoside', 'Troxerutin (INN)', 'Z 6000', 'Troxerutin (85%)', '7Y4N11PXO8', 'DTXSID4045929', 'NSC-758937', '2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'Pherarutin', 'Vastribil', 'Veinamitol', 'TROXERUTIN [INN]', 'Z-6000', 'Veno SL', '2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', 'Troksevazin', 'Troxarutin', 'Troxerutina', 'Troxerutinum', 'Helveton', 'Venaroid', 'Veniten', 'Flebil', 'Ruven', ""3,5-Dihydroxy-3',4',7-tris(2-hydroxyethoxy)flavone 3-rutinoside"", 'Pur-Rutin', 'Veinamitol Pulver', '4H-1-Benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-', '55965-63-4', 'Troxarutin-ratiopharm', 'Trihydroxyethylrutoside', 'Troxerutine [INN-French]', 'Troxerutinum [INN-Latin]', 'Troxerutina [INN-Spanish]', 'UNII-7Y4N11PXO8', 'Troxerutin [INN:BAN:DCF]', 'Venoruton gel', 'CCRIS 1798', 'MFCD00893813', 'Trihydroxyethylrutoside [French]', 'TriHER', 'Troxerutin,(S)', 'NCGC00095147-01', '2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '4H-1-BENZOPYRAN-4-ONE, 2-(3,4-BIS(2-HYDROXYETHOXY)PHENYL)-3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-7-(2-HYDROXYETHOXY)-', 'EINECS 230-389-4', 'BRN 4778232', ""7,3',4'-Tris(O-(2-hydroxyethyl)rutin"", 'TROXERUTIN [MI]', 'TROXERUTIN [INCI]', 'TROXERUTIN [MART.]', 'TROXERUTIN [WHO-DD]', 'SCHEMBL142110', 'Tris-O-(2-hydroxyethyl)rutin', 'CHEMBL3182320', 'DTXCID2025929', 'Tris-O-(b-hydroxyethyl)rutoside', 'UNII-808O347B5Y', 'TROXERUTIN [EP MONOGRAPH]', 'IYVFNTXFRYQLRP-VVSTWUKXSA-N', 'HY-N0139', 'Tox21_111450', 's2369', 'AKOS016339659', 'SUCCINIMIDYLN-METHYLANTHRANILATE', 'Trihydroxyethylrutin, >=80% (HPLC)', '808O347B5Y', 'CCG-270428', 'CS-8204', 'DB13124', 'KS-1394', 'NSC 758937', '2-(3,4-Bis(2-hydroxyethoxy)phenyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-(2-hydroxy ethoxy)-4H-1-benzopyran-4-one', ""3',4',7-Tri-O-(b-hydroxyethyl)rutoside"", 'CAS-7085-55-4', 'D07180', 'A837010', 'BRD-K73529671-001-04-5', ""O-(.BETA.-HYDROXYETHYL)RUTOSIDE, (3',4',7)-TRI-"", 'Troxerutin, European Pharmacopoeia (EP) Reference Standard', '2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one', '2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one', '2-[3,4-bis(2-hydroxyethyloxy)phenyl]-7-(2-hydroxyethyloxy)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one', ""3-[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone"", ""3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone"", '4H-1-Benzopyran-4-one,2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-', ""Flavone, 3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-, 3-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)"", 'Troxerutin', 'Troxerutin', '7085-55-4']"	742.232029	-4.911199999999988	both	mcedrug	pluskal_fda_drugs_5005_E17_id
FDLYAMZZIXQODN-UHFFFAOYSA-N	FDLYAMZZIXQODN	O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1	O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1	Olaparib	['Olaparib', '763113-22-0', 'Lynparza', 'AZD2281', 'AZD-2281', 'KU-0059436', 'AZD 2281', '1-(Cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]piperazine', 'OLAPARIB cpd', '4-(3-(4-(Cyclopropanecarbonyl)piperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one', 'KU-59436', 'UNII-WOH1JD9AR8', 'WOH1JD9AR8', 'Olaparib (AZD-2281)', 'Olaparib (AZD2281, Ku-0059436)', 'Olaparibum', 'Olaparib [USAN:INN]', 'AZ2281', 'NSC-747856', 'AZD221', 'CHEBI:83766', '4-[[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one', 'MFCD13185161', 'AZ-2281', 'KEYLYNK-010 COMPONENT OLAPARIB', 'KU59436', 'KU 59436', 'OLAPARIB COMPONENT OF KEYLYNK-010', '4-(3-{[4-(Cyclopropylcarbonyl)piperazin-1-Yl]carbonyl}-4-Fluorobenzyl)phthalazin-1(2h)-One', '4-[3-(4-Cyclopropanecarbonyl-piperazine-1-carbonyl)-4-fluoro-benzyl]-2H-phthalazin-1-one', 'NSC 747856', 'OLAPARIB (MART.)', 'OLAPARIB [MART.]', 'Olaparib [INN]', '(2H)-Phthalazinone, 4-((3-((4-(cyclopropylcarbonyl)-1-piperazinyl)carbonyl)-4-fluorophenyl)methyl)-', '1(2H)-Phthalazinone, 4-[[3-[[4-(cyclopropylcarbonyl)-1-piperazinyl]carbonyl]-4-fluorophenyl]methyl]-', '4-[(3-{[4-(Cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorophenyl)methyl]phthalazin-1(2H)-one', 'PIPERAZINE, 1-(CYCLOPROPYLCARBONYL)-4-(5-((3,4-DIHYDRO-4-OXO-1-PHTHALAZINYL)METHYL)-2-FLUOROBENZOYL)-', 'Olaparib (AZD2281; Ku-0059436)', 'C24H23FN4O3', 'Olaparib (AZD2281)', '4-(3-((4-(cyclopropylcarbonyl)piperazin-1-yl)carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one', '4-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorobenzyl]phthalazin-1(2H)-one', 'Olaparib- Bio-X', 'Lynparza (TN)', '09L', '1(2H)-PHTHALAZINONE, 4-((3-((4-(CYCLOPROPYLCARBONYL)-1-PIPERAZINYL)CARBONYL)-4-FLUOROPHENYL)METHYL)-', '4-((3-((4-(CYCLOPROPYLCARBONYL)PIPERAZIN-1-YL)CARBONYL)-4-FLUOROPHENYL)METHYL)PHTHALAZIN-1(2H)-ONE', '4-((3-{(4-(cyclopropylcarbonyl)piperazin-1-yl)carbonyl}-4-fluorophenyl)methyl)phthalazin-1(2H)-one', 'OLAPARIB [USAN]', 'OLAPARIB [JAN]', 'KU0059436', 'OLAPARIB [MI]', 'OLAPARIB [VANDF]', 'OLAPARIB [WHO-DD]', 'AZD-2281 (Olaparib)', 'PARP inhibitor AZD2281', 'Olaparib (JAN/USAN/INN)', 'MLS006010185', 'SCHEMBL426568', 'OLAPARIB [ORANGE BOOK]', 'CHEMBL521686', 'GTPL7519', 'BDBM27566', 'DTXSID60917988', 'EX-A002', 'L01XX46', 'FDLYAMZZIXQODN-UHFFFAOYSA-N', 'BCPP000360', 'HMS3295I09', 'HMS3426C03', 'HMS3654G13', 'HMS3746K07', 'HMS3870H03', 'AMY10295', 'BCP01872', '763113-22-0, Lynparza,', 'NSC747856', 'NSC753686', 's1060', 'AKOS005145764', 'AC-7939', 'BCP9000363', 'CCG-264799', 'CS-0075', 'DB09074', 'EX-7210', 'NSC-753686', 'SB14617', 'SS-4573', 'AZD2281,Olaparib, KU-0059436', 'NCGC00238451-01', 'NCGC00238451-02', 'NCGC00238451-08', 'NCGC00238451-09', 'NCGC00238451-11', '4-[(3-{[4-Cyclopropylcarbonyl)piperazin-4-yl]carbonyl}-4-fluorophenyl)methyl]phtalazin-1(2H)-one', '4-[[3-[[4-(Cyclopropylcarbonyl)-1-piperazinyl]carbonyl]-4-fluorophenyl]methyl]-1(2H)-phthalazinone', '4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one', 'BO164169', 'HY-10162', 'SMR004701291', 'SY040527', 'Olaparib(AZD2281,KuDOSKU-0059436)', 'A9666', 'BB 0260909', 'FT-0651458', 'NS00072449', 'SW218142-2', 'D09730', 'EN300-7542225', 'J-503540', 'Q7083106', 'BRD-K02113016-001-08-9', 'BRD-K02113016-001-09-7', 'Z2227698469', '1-(cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazine', '4-(3-(1-(cyclopropanecarbonyl)piperazine-4-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one', '1021843-02-6', '4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one', 'Olaparib', 'Olaparib', '763113-22-0']	434.175419	2.654740000000001	both	mcedrug	pluskal_fda_drugs_5005_E17_id
OLBCVFGFOZPWHH-UHFFFAOYSA-N	OLBCVFGFOZPWHH	CC(C)c1c(O)c(C(C)C)ccc1	CC(C)c1c(O)c(C(C)C)ccc1	propofol	['propofol', '2,6-DIISOPROPYLPHENOL', '2078-54-8', 'Diprivan', 'Disoprofol', 'Disoprivan', 'Fresofol', 'Diisopropylphenol', 'Ampofol', '2,6-Bis(1-methylethyl)phenol', 'Rapinovet', 'Propofolum', 'Phenol, 2,6-bis(1-methylethyl)-', 'Recofol', 'Ivofol', 'Pofol', 'Propofol-Lipuro', 'Diprifusor', 'Diprofol', 'Propovan', '2,6-di(propan-2-yl)phenol', 'ICI 35868', 'Phenol, 2,6-diisopropyl-', '2,6-Diisopropyl phenol', 'Diprivan 10', 'Propofolum [Latin]', 'Dipravan', 'Propoven', 'Aquafo', 'Diprivan Injectable emulsion', '2,6 Diisopropylphenol', 'NSC 5105', 'ICI-35868', '2,6-bis(propan-2-yl)phenol', 'CCRIS 9000', 'Lipuro', 'HSDB 7123', 'UNII-YI7VU623SF', 'EINECS 218-206-6', 'YI7VU623SF', 'ICI 35,868', 'BRN 1866484', '2,6-Di-iso-propylphenol-d18', 'DTXSID6023523', 'CHEBI:44915', 'AI3-26295', 'NSC5105', 'Phenol, 2,6-bis(1-methylethyl)', '2,6-diisopropyl-phenol', 'ICI35,868', 'MFCD00008885', '2,6-bis(Isopropyl)phenol', '2,6-dipropan-2-ylphenol', 'CHEMBL526', 'ICI 35-868', 'DTXCID103523', 'KETAFOL COMPONENT PROPOFOL', 'Propofol [USAN:USP:INN:BAN]', '4-06-00-03435 (Beilstein Handbook Reference)', 'NSC-5105', 'Propofolum (Latin)', 'NCGC00015389-08', 'Aquafol', 'CAS-2078-54-8', 'PROPOFOL (MART.)', 'PROPOFOL [MART.]', 'PROPOFOL (USP-RS)', 'PROPOFOL [USP-RS]', 'PROPOFOL (EP IMPURITY)', 'PROPOFOL [EP IMPURITY]', 'PROPOFOL (EP MONOGRAPH)', 'PROPOFOL (USP IMPURITY)', 'PROPOFOL [EP MONOGRAPH]', 'PROPOFOL [USP IMPURITY]', 'PROPOFOL (USP MONOGRAPH)', 'PROPOFOL [USP MONOGRAPH]', 'Propofol (USAN:USP:INN:BAN)', 'Propofol IDD-D', 'Diprivan (TN)', 'SMR000059151', 'Propofol(2,6-Diisopropylphenol)', '2, 6-Diisopropylphenol', 'SR-01000075468', 'DDS-04F', 'ghl.PD_Mitscher_leg0.558', 'Rapanofal', 'PropoClear', 'PropoFlo', 'Propofol Lipuro', 'Propofol 1%', 'PropoFlo 28', 'Propofol (Diprivan)', 'ZD-0859', 'Phenol,6-diisopropyl-', 'PROPOFOL [HSDB]', 'PROPOFOL [USAN]', 'PROPOFOL [INN]', 'PROPOFOL [JAN]', 'PropoFlo, PropoFlo 28', 'PROPOFOL [MI]', 'PROPOFOL [VANDF]', 'Prestwick0_000931', 'Prestwick1_000931', 'Prestwick2_000931', 'Prestwick3_000931', '2,6-di isopropyl phenol', 'Phenol,2,6-diisopropyl-', 'Biomol-NT_000248', 'Lopac-D126608', 'PROPOFOL [WHO-DD]', 'Propofol (JAN/USP/INN)', 'Propofol Injectable Emulsion', 'Lopac0_000437', 'SCHEMBL36245', 'BSPBio_000862', 'MLS001066348', 'MLS001335999', 'MLS002454360', 'BIDD:GT0436', 'PROPOFOL [GREEN BOOK]', 'SPECTRUM1505022', 'Propofol, 1mg/ml in Methanol', 'SPBio_003031', '2,6-Diisopropylphenol, 97%', 'PROPOFOL [ORANGE BOOK]', 'BPBio1_000950', 'BPBio1_000969', 'GTPL5464', 'Phenol,6-bis(1-methylethyl)-', 'Propofol, 10mg/ml in Methanol', 'Propofol, 50mg/ml in Methanol', 'N01AX10', 'Propofol 1.0 mg/ml in Methanol', 'Propofol, 100mg/ml in Methanol', '2,6-Diisopropylphenol, >=97%', '3f33', '3p50', 'HMS1570L04', 'HMS2089O21', 'HMS2094E17', 'HMS2097L04', 'HMS2231E16', 'HMS3259E03', 'HMS3261G16', 'HMS3369I16', 'HMS3714L04', 'Pharmakon1600-01505022', 'Phenol,2,6-bis(1-methylethyl)-', 'BCP02920', 'HY-B0649', 'Tox21_110134', 'Tox21_201371', 'Tox21_303225', 'Tox21_500437', 'AC8633', 'BDBM50058046', 'NSC758909', 'Phenol, 2, 6-bis(1-methylethyl)-', 'AKOS009159417', 'Tox21_110134_1', 'AC-2038', 'AM90311', 'CCG-204529', 'CS-W020057', 'DB00818', 'LP00437', 'NC00449', 'NSC-758909', 'SDCCGMLS-0318084.P029', 'SDCCGSBI-0050422.P002', '2,6-DIISOPROPYLPHENOL; PROPOFOL', 'MLS-0318084', 'NCGC00015389-01', 'NCGC00015389-02', 'NCGC00015389-03', 'NCGC00015389-04', 'NCGC00015389-05', 'NCGC00015389-06', 'NCGC00015389-07', 'NCGC00015389-09', 'NCGC00015389-10', 'NCGC00015389-11', 'NCGC00015389-14', 'NCGC00015389-17', 'NCGC00091538-01', 'NCGC00091538-02', 'NCGC00091538-03', 'NCGC00091538-04', 'NCGC00091538-05', 'NCGC00091538-06', 'NCGC00257228-01', 'NCGC00260670-01', 'NCGC00261122-01', 'AS-13299', 'SY013479', '2,6-Diisopropylphenol, analytical standard', 'BCP0726000298', 'MLS-0318084.P017', 'AB00513968', 'D0617', 'EU-0100437', 'NS00007907', 'EN300-52468', 'C07523', 'D00549', 'AB00513968-07', 'AB00513968_08', 'A814898', 'D126608', 'Q422740', 'Q-201631', 'SR-01000075468-1', 'SR-01000075468-4', 'SR-01000075468-6', 'BRD-K82255054-001-03-5', 'BRD-K82255054-001-08-4', 'Propofol, British Pharmacopoeia (BP) Reference Standard', 'Propofol, European Pharmacopoeia (EP) Reference Standard', 'Z752915492', 'Propofol, United States Pharmacopeia (USP) Reference Standard', 'Propofol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H', 'Propofol for peak identification, European Pharmacopoeia (EP) Reference Standard', '113981-41-2', 'propofol', 'Propofol', '2078-54-8']	178.135765	3.0671700000000017	missing	mcedrug	pluskal_fda_drugs_5005_E17_id
QZVNQOLPLYWLHQ-ZEQKJWHPSA-N	QZVNQOLPLYWLHQ	COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1	Benidipine	['Benidipine', '105979-17-7', 'Benidipene', 'Benidipine [INN]', '119065-60-0', '5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '4G9T91JS7E', 'Benidipine (INN)', 'Benidipino', 'Benidipinum', 'Benidipinum [Latin]', 'Benidipino [Spanish]', 'NCGC00185768-01', 'UNII-4G9T91JS7E', 'BENIDIPINE [MI]', 'BENIDIPINE [WHO-DD]', 'SCHEMBL24516', 'CHEMBL2105555', 'CHEMBL3303980', 'DTXSID0022648', 'HY-B1448A', 'AKOS015895389', 'DB09231', 'MRF-0000234', 'NCGC00185768-03', 'PD156024', 'CS-0111103', 'NS00073186', 'D07509', 'AB01209735-01', 'AB01566847_01', 'A801348', 'EN300-27161348', 'Q11336997', '(+-)-(R*)-3-((R*)-1-Benzyl-3-piperidyl) methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '(+/-)-(R*)-3-((R*)-1-BENZYL-3-PIPERIDYL) METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '(+/-)-2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID-3-(1-BENZYL-3-PIPERIDYL) ESTER-5-METHYL ESTER', '(3r)-1-benzyl-3-piperidinyl methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridine dicarboxylate', '(4R)-REL-1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLIC ACID METHYL (3R)-1-(PHENYLMETHYL)-3-PIPERIDINYL ESTER', 'methyl (3R)-1-(phenylmethyl)piperidin-3-yl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'O5-[(3R)-1-benzyl-3-piperidyl] O3-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'rac-3-(3R)-1-benzylpiperidin-3-yl 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Benidipine (hydrochloride)', '91599-74-5', 'Benidipine', 'Benidipine (hydrochloride)', '91599-74-5']	505.221286	3.7203700000000026	both	mcedrug	pluskal_fda_drugs_5005_E17_id
KBAFPSLPKGSANY-UHFFFAOYSA-N	KBAFPSLPKGSANY	CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1	CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1	nafronyl	['nafronyl', 'Naftidrofuryl', '31329-57-4', 'Naphtidrofuryl', 'Gevatran', 'Tridus', 'Dubimax', 'LS 84', 'Praxilene', '2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-((tetrahydrofuran-2-yl)methyl)propanoate', 'Drosunal', '42H8PQ0NMJ', '3-(1-Naphthyl)-2-tetrahydrofurfurylpropionic acid 2-(diethylamino)ethyl ester', '2-Furanpropanoic acid, tetrahydro-alpha-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester', 'Iridus', 'Naftidrofuryl (INN)', 'LS 121', 'NAFTIDROFURYL [INN]', '2-Furanpropanoic acid, tetrahydro-.alpha.-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester', '2-Furanpropionic acid, tetrahydro-.alpha.-(1-naphthylmethyl)-, 2-(diethylamino)ethyl ester', 'Naftidrofurylum', 'Naftidrofurilo', 'Naftidrofuryl [INN:BAN]', '2-(Diethylamino)ethyl tetrahydro-.alpha.-(1-naphthylmethyl)-2-furanpropionate', 'CHEMBL1439099', 'Tetrahydro-.alpha.-(1-naphthalenylmethyl)-2-furanpropanoic acid 2-(diethylamino)ethyl ester', 'Naftidrofurylum [INN-Latin]', 'Naftidrofurilo [INN-Spanish]', 'NSC225233', 'C24H33NO3', 'EINECS 250-572-2', 'UNII-42H8PQ0NMJ', 'BRN 1296059', 'Oxalte', 'Drosunal (TN)', 'Dubimax (Salt/Mix)', 'Spectrum_001731', '2-(Diethylamino)ethyl tetrahydro-.alpha.-(1-naphthylmethyl)-2-furanpropionate oxalate (1:1)', 'Nafronyl oxalate(USAN)', 'NAFRONYL [MI]', '2-Furanpropanoic acid, tetrahydro-.alpha.-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester, ethanedioate (1:1)', 'Prestwick0_000377', 'Prestwick1_000377', 'Prestwick2_000377', 'Prestwick3_000377', 'Spectrum2_000868', 'Spectrum3_001598', 'Spectrum4_000855', 'Spectrum5_001127', 'N-Diethylaminoethyl beta-(1-naphthyl)-beta-tetrahydrofuryl isobutyrate', '2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate', '2-(Diethylamino)ethyl tetrahydro-alpha-(1-naphthylmethyl)-2-furanpropionate', 'alpha-Tetrahydrofurfuryl-1-naphthalenepropionic acid 2-(diethylamino)ethyl ester', 'Tetrahydro-alpha-(1-naphthalenylmethyl)-2-furanpropanoic acid 2-(diethylamino)ethyl ester', 'Tetrahydro-alpha-(1-naphthylmethyl)-2-furanpropanoic acid 2-(diethylamino)ethyl ester', 'SCHEMBL34062', 'BSPBio_000533', 'BSPBio_003196', 'KBioGR_001489', 'KBioSS_002211', 'DivK1c_000338', 'SPBio_000915', 'SPBio_002454', 'NAFTIDROFURYL [WHO-DD]', 'BPBio1_000587', 'CHEMBL1620794', 'DTXSID3023344', 'CHEBI:91817', 'KBio1_000338', 'KBio2_002211', 'KBio2_004779', 'KBio2_007347', 'KBio3_002696', 'NINDS_000338', 'BDBM50347133', '2-(Diethylamino)ethyl 3-(1-naphthyl)-2-(tetrahydro-2-furanylmethyl)propanoate', 'AKOS005068111', 'DB13588', '2-Furanpropionic acid, tetrahydro-alpha-(1-naphthylmethyl)-, 2-(diethylamino)ethyl ester', 'IDI1_000338', 'NCGC00178213-01', 'NCGC00178213-02', 'NCGC00178213-04', 'SBI-0051824.P002', 'AB00053667', 'NS00009221', 'D08244', 'AB00053667_10', 'EN300-7439215', 'Q425867', 'J-018381', 'BRD-A67862938-034-05-7', 'BRD-A67862938-034-09-9', '2-diethylaminoethyl 2-(1-naphthylmethyl)-3-tetrahydrofuran-2-yl-propanoate', 'N-Diethylaminoethyl .beta.-(1-naphthyl)-.beta.-tetrahydrofuryl isobutyrate', '.alpha.-Tetrahydrofurfuryl-1-naphthalenepropionic acid 2-(diethylamino)ethyl ester', '2-(1-naphthalenylmethyl)-3-(2-oxolanyl)propanoic acid 2-(diethylamino)ethyl ester', '2-(Diethylamino)ethyl 3-(1-naphthyl)-2-(tetrahydro-2-furanylmethyl)propanoate oxalate', '2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate', '2-(diethylamino)ethyl 3-naphthalen-1-yl-2-(tetrahydrofuran-2-ylmethyl)propanoate', '2-(Diethylamino)ethyl ester tetrahydro-.alpha.-(1-naphthalenylmethyl)-2-furanpropanic acid', '2-(Diethylamino)ethyl tetrahydro-.alpha.-(1-naphthylmethyl)-2-furanpropionate ester', 'Tetrahydro-.alpha.-(1-naphthylmethyl)-2-furanpropanoic acid 2-(diethylamino)ethyl ester', '2-FURANPROPANOIC ACID, TETRAHYDRO-A-(1-NAPHTHALENYLMETHYL)-, 2-(DIETHYLAMINO)ETHYL ESTER', '2-Furanpropionic acid, tetrahydro-.alpha.-(1-naphthylmethyl)-, 2-(diethylamino)ethyl esteroxalate (1:1)', 'TETRAHYDRO-.ALPHA.-(1-NAPHTHYLMETHYL)-2-FURANPROPIONIC ACID 2-(DIETHYLAMINO)ETHYL ESTER', 'Nafronyl oxalate', '3200-06-4', 'Naftidrofuryl oxalate', 'Nafronyl oxalate salt', 'Naftidrofuryl (oxalate)', 'Dusodril', 'naftidrofuryl hydrogen oxalate', 'Citoxid', '2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-((tetrahydrofuran-2-yl)methyl)propanoate oxalate', 'Di-Actane', 'Nafronyl acid oxalate', 'LS-121', 'NSC-225233', 'EU-1806', 'DTXSID6045533', 'Clarantin', 'Nafronyl oxalate (USAN)', 'Nafronyl oxalate [USAN]', 'DTXCID4025533', 'Nafronyl oxalate salt, analytical standard', 'SMR000539007', '5ADB8D9388', 'CAS-3200-06-4', 'SR-01000789261', 'Naftidrofuryloxalate', 'Praxilene (TN)', 'Prestwick_696', 'Nafronyl hydrogenoxalate', '2-(Diethylamino)ethyl tetrahydro-alpha-(1-naphthylmethyl)-2-furanpropionate oxalate (1:1)', 'NCGC00016982-01', 'MLS000766889', 'MLS001032044', 'MLS001173344', 'MLS002222244', 'SCHEMBL123848', 'SPECTRUM1503419', 'HMS501A20', 'SSAJNPNVUYMUCI-UHFFFAOYSA-N', 'HMS1569K15', 'HMS1922C14', 'HMS2093E15', 'HMS2096K15', 'HMS2875A08', 'HMS3713K15', 'HMS3886I06', 'Pharmakon1600-01503419', 'NAFRONYL ACID OXALATE [MI]', 'NAFTIDROFURYL OXALATE [JAN]', 'BCP19865', 'HY-B1107', 'Tox21_110724', 'CCG-40305', 'NSC758462', 's5472', 'NAFTIDROFURYL OXALATE [MART.]', 'AKOS015960731', 'NAFTIDROFURYL OXALATE [WHO-DD]', 'Tox21_110724_1', 'CS-4704', 'NSC-758462', 'NCGC00095050-01', 'NCGC00095050-02', 'NCGC00178213-05', 'AC-12093', 'D05107', 'F88231', 'EN300-7435448', 'A937354', 'J-018595', 'NAFTIDROFURYL HYDROGEN OXALATE [EP MONOGRAPH]', 'SR-01000789261-2', 'SR-01000789261-3', 'Q27261749', '2-Furanpropionic acid, 2-(diethylamino)ethyl ester oxalate (1:1)', '2-Furanpropionic acid, 2-(diethylamino)ethyl esteroxalate (1:1)', 'Naftidrofuryl oxalate, British Pharmacopoeia (BP) Reference Standard', '2-(Diethylamino)ethyltetrahydro-alpha-(1-naphthylmethyl)-2-furanpropionateo', '2-Furanpropanoic acid, 2-(diethylamino)ethyl ester, ethanedioate (1:1)', '2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate;oxalic acid', '2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate; oxalic acid', 'alpha-(1-Naphthylmethyl)-2-tetrahydrofuranpropionic acid diethylaminoethyl ester', '2-FURANPROPANOIC ACID, TETRAHYDRO-A-(1-NAPHTHALENYLMETHYL)-, 2-(DIETHYLAMINO)ETHYL ESTER, ETHANEDIOATE (1:1)', '2-Furanpropanoic acid, tetrahydro-a-(1-naphthalenylmethyl)-,2-(diethylamino)ethyl ester, ethanedioate (1:1)', 'nafronyl', 'Naftidrofuryl (oxalate)', '3200-06-4']	383.246044	3.969470000000003	positive	mcedrug	pluskal_fda_drugs_5005_E17_id
ZSCDBOWYZJWBIY-UHFFFAOYSA-N	ZSCDBOWYZJWBIY	CC(CN(C)C)CN1c2c(cccc2)CCc2c1cccc2	CC(CN(C)C)CN1c2c(cccc2)CCc2c1cccc2	trimipramine	"['trimipramine', 'Trimeprimine', '739-71-9', 'Surmontil', 'Trimeproprimine', 'Sapilent', 'beta-Methylimipramine', 'Trimeprimina', 'Trimipraminum', 'Trimeprimina [Italian]', '(+)-Trimipramine', '(-)-Trimipramine', 'Trimipramina', '7162 RP', 'Trimipraminum [INN-Latin]', 'Trimipramina [INN-Spanish]', 'IL 6001', 'FI 6120', 'IL-6001', 'RP-7162', 'EINECS 212-008-3', 'UNII-6S082C9NDT', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine', '5-(3-(Dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine', '6S082C9NDT', 'CHEBI:9738', ""2'-Metil-3'-dimetilamino-propil-5-iminodibenzile"", '1-(3-Dimethylamino-2-methylpropyl)-4,5-dihydro-2,3:6,7-dibenzazepine', '10,11-Dihydro-5-(3-dimethylamino-2-methylpropyl)-5H-dibenz(b,f)azepine', '3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine', 'Surmontyl', '3564-75-8', 'CHEMBL644', '7162-RP', '10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine', 'BRN 1321466', 'QJ9MUH57H8', '5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-', '5-(gamma-Dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo(b,f)azepine', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-', '3564-66-7', 'Trimeproprimin', 'DTXSID8023715', '10,11 Dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine', '5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine', '5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-, (-)-', '9K5931C1H5', 'Rhotrimine', '5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N,.beta.-trimethyl-', 'Trimipraminum (INN-Latin)', 'Trimipramina (INN-Spanish)', 'TRIMIPRAMINE (MART.)', 'TRIMIPRAMINE [MART.]', '5-20-08-00099 (Beilstein Handbook Reference)', 'Trimipramine [USAN:INN:BAN]', '5H-Dibenz[b,f]azepine, 5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-', 'Trimipramine (USAN/INN)', 'UNII-QJ9MUH57H8', '10633 RP', '10645 RP', ""2'-Metil-3'-dimetilamino-propil-5-iminodibenzile [Italian]"", 'UNII-9K5931C1H5', '10,11-DIHYDRO-N,N,BETA-TRIMETHYL-5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE', '3-(10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N,N,2-trimethylpropan-1-amine', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethyl-1-propanamine', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-', 'Spectrum_001422', '.beta.-Methylimipramine', 'Prestwick0_000806', 'Prestwick1_000806', 'Prestwick2_000806', 'Prestwick3_000806', 'Spectrum2_001530', 'Spectrum3_001151', 'Spectrum4_000759', 'Spectrum5_001052', 'TRIMIPRAMINE [MI]', 'TRIMIPRAMINE [INN]', 'TRIMIPRAMINE [USAN]', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-, (+)-', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(dimethylamino)-2-methylpropyl)-, (-)-', '5H-Dibenz(b,f)azepine, 5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-, (+)-', 'TRIMIPRAMINE [VANDF]', 'Lopac0_001156', 'Oprea1_375679', 'SCHEMBL35144', 'BSPBio_000671', 'BSPBio_002701', 'KBioGR_001118', 'KBioSS_001902', 'DivK1c_000093', 'TRIMIPRAMINE [WHO-DD]', 'TRIMIPRAMINE, (+)-', 'TRIMIPRAMINE, (-)-', 'SPBio_001320', 'SPBio_002592', 'BPBio1_000739', 'DTXCID003715', 'GTPL7317', 'HY-B1213A', 'KBio1_000093', 'KBio2_001902', 'KBio2_004470', 'KBio2_007038', 'KBio3_002201', 'N06AA06', 'NINDS_000093', 'ZSCDBOWYZJWBIY-UHFFFAOYSA-N', 'BCP06247', 'Trimipramine 1.0 mg/ml in Methanol', 'BDBM50240410', 'AKOS015962182', 'CCG-205230', 'DB00726', 'FI-6120', 'SDCCGSBI-0051123.P004', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (+)-', 'IDI1_000093', 'NCGC00016013-02', 'NCGC00016013-03', 'NCGC00016013-11', 'NCGC00162356-01', 'AC-15969', 'RP-10663', 'SBI-0051123.P003', 'AB00053646', 'CS-0013853', 'FT-0764503', 'NS00000421', 'D00394', 'AB00053646_10', 'AB00053646_11', 'A847268', 'EN300-24410256', 'L000969', 'Q423498', 'J-525116', 'BRD-A19195498-050-05-9', 'BRD-A19195498-050-09-1', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethyl-1-propanamine #', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl-propan-1-amine', '5-(.gamma.-Dimethylamino-.beta.-methylpropyl)-10,11-dihydro-5H-dibenzo(b,f)azepine', '5H-DIBENZ(B,F)AZEPINE, 5-(3-(DIMETHYLAMINO)-2-METHYLPROPYL)-10,11-DIHYDRO-, D-', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-, (+)-', '5H-DIBENZ(B,F)AZEPINE-5-PROPANAMINE, 10,11-DIHYDRO-N,N,.BETA.-TRIMETHYL-, (-)-', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, (-)-', '(3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-methylpropyl)dimethylamine', '(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-methylpropyl)dimethylamine', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N,beta.-trimethyl-, (2Z)-2-butenedioate (1:1)', 'InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H', 'Trimipramine (maleate)', '521-78-8', 'trimipramine', 'Trimipramine (maleate)', '521-78-8']"	294.209599	3.2503600000000024	positive	mcedrug	pluskal_fda_drugs_5005_E17_id
HEMJJKBWTPKOJG-UHFFFAOYSA-N	HEMJJKBWTPKOJG	Cc1cc(OCCCC(C)(C)C(=O)O)c(C)cc1	Cc1cc(OCCCC(C)(C)C(=O)O)c(C)cc1	gemfibrozil	['gemfibrozil', '25812-30-0', '5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid', 'Lopid', 'Jezil', 'Decrelip', 'Lipur', 'CI-719', 'Cholespid', 'Fibratol', 'Fibrocit', 'Gemfibril', 'Gemfibromax', 'Gemlipid', 'Hipolixan', 'Gemfibrozilo', 'Gemfibrozilum', 'Renabrazin', 'Clearol', 'Elmogan', 'Fetinor', 'Gemnpid', 'Innogen', 'Ipolipid', 'Lanaterom', 'Lifibron', 'Lipigem', 'Lipizyl', 'Micolip', 'Normolip', 'Progemzal', 'Reducel', 'Regulip', 'Sinelip', 'Synbrozil', 'Taborcil', 'Tentroc', 'Brozil', 'Gozid', 'Hidil', 'Lipira', 'Gemd', 'Gevilon Uno', 'WL-Gemfibrozil', 'Gen-Fibro', 'Pentanoic acid, 5-(2,5-dimethylphenoxy)-2,2-dimethyl-', 'Low-Lip', 'Gem-S', 'Lipozid', '2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid', '2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure', 'Gemfibrozilum [INN-Latin]', 'Gemfibrozilo [INN-Spanish]', 'CCRIS 318', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure', 'EINECS 247-280-2', 'NSC-757024', 'BRN 1881200', 'Gemfibrozil (Lopid)', 'Valeric acid, 2,2-dimethyl-5-(2,5-xylyloxy)-', 'Bolutol', 'CHEBI:5296', 'Apo-Gemfibrozil', 'DTXSID0020652', 'UNII-Q8X02027X3', 'HSDB 7735', 'Gemfibrozil (Standard)', 'Gemfibrosil', 'Lipazil', 'Litarek', 'MFCD00079335', 'Trialmin', 'Ausgem', 'Pilder', 'CHEMBL457', 'Q8X02027X3', 'DTXCID20652', 'MLS000028421', 'Gemfibrozil [USAN:USP:INN:BAN]', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)pentanoic acid', '5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid', 'NSC 757024', '5-[(2,5-dimethylphenyl)oxy]-2,2-dimethylpentanoic acid', 'NCGC00016794-09', 'SMR000058393', 'Genlip', 'CAS-25812-30-0', 'GEMFIBROZIL (IARC)', 'GEMFIBROZIL [IARC]', 'Gemfibrozilum (INN-Latin)', 'Gemfibrozilo (INN-Spanish)', 'GEMFIBROZIL (MART.)', 'GEMFIBROZIL [MART.]', 'GEMFIBROZIL (USP-RS)', 'GEMFIBROZIL [USP-RS]', '2,2-DIMETHYL-5-(2,5-XYLYLOXY) VALERIC ACID', 'GEMFIBROZIL (EP MONOGRAPH)', 'GEMFIBROZIL [EP MONOGRAPH]', 'Innogem', 'Gemcor', 'GEMFIBROZIL (USP MONOGRAPH)', 'GEMFIBROZIL [USP MONOGRAPH]', 'Gemfibrozil (USAN:USP:INN:BAN)', 'CI 719', 'Lopid (TN)', 'TEVA-A', 'SR-01000000056', 'Gemfibrozil (JAN/USP/INN)', 'Gemfibrozil,(S)', '4TX', 'Prestwick_637', 'dimethylpentanoic acid', 'Spectrum_000825', 'CPD000058393', 'GEMFIBROZIL [MI]', '114413-98-8', 'Opera_ID_1658', 'Prestwick0_000214', 'Prestwick1_000214', 'Prestwick2_000214', 'Prestwick3_000214', 'Spectrum2_001097', 'Spectrum3_000440', 'Spectrum4_000562', 'Spectrum5_000750', 'Spectrum5_001991', 'GEMFIBROZIL [INN]', 'GEMFIBROZIL [JAN]', 'GEMFIBROZIL [HSDB]', 'GEMFIBROZIL [INCI]', 'GEMFIBROZIL [USAN]', 'GEMFIBROZIL [VANDF]', 'SCHEMBL4813', 'BSPBio_000227', 'BSPBio_002060', 'GEMFIBROZIL [WHO-DD]', 'KBioGR_000964', 'KBioSS_001305', 'MLS001055364', 'MLS006011850', 'DivK1c_000138', 'SPECTRUM1500313', 'SPBio_001174', 'SPBio_002148', 'BPBio1_000251', 'GTPL3439', 'YSSJ5501', 'Gemfibrozil, analytical standard', 'Cl-719', 'HMS500G20', 'HY-B0258R', 'KBio1_000138', 'KBio2_001305', 'KBio2_003873', 'KBio2_006441', 'KBio3_001280', 'C10AB04', 'GEMFIBROZIL [ORANGE BOOK]', 'Gemfibrozil for system suitability', 'NINDS_000138', 'HMS1568L09', 'HMS1920B07', 'HMS2090K14', 'HMS2091H11', 'HMS2095L09', 'HMS2230H24', 'HMS3259M12', 'HMS3655C06', 'HMS3712L09', 'Pharmakon1600-10500313', '5-(2,5-dimethylphenoxy)-2,2-', 'BCP08437', 'HY-B0258', 'Tox21_110613', 'Tox21_201997', 'Tox21_302784', 'BDBM50110590', 'CCG-40111', 'DL-414', 'NSC757024', 's1729', 'AKOS001606691', 'Tox21_110613_1', 'AB03034', 'AC-4225', 'DB01241', 'KS-5192', 'NC00565', 'IDI1_000138', 'NCGC00016794-01', 'NCGC00016794-02', 'NCGC00016794-03', 'NCGC00016794-04', 'NCGC00016794-05', 'NCGC00016794-06', 'NCGC00016794-07', 'NCGC00016794-08', 'NCGC00016794-10', 'NCGC00016794-11', 'NCGC00016794-13', 'NCGC00016794-14', 'NCGC00022722-03', 'NCGC00022722-04', 'NCGC00022722-05', 'NCGC00022722-06', 'NCGC00022722-07', 'NCGC00256601-01', 'NCGC00259546-01', 'SY052512', 'Gemfibrozil 100 microg/mL in Acetonitrile', 'SBI-0051391.P003', '2,2-Dimethyl-5-(2,5-zlyloxy)valeric acid', 'AB00052003', 'CS-0694895', 'G0368', 'NS00010281', 'SW196802-3', '2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaure', 'EN300-97098', 'C07020', 'D00334', 'D83091', 'AB00052003-15', 'AB00052003-16', 'AB00052003_17', 'AB00052003_18', 'A818037', 'Q384295', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaure', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeric Acid', '5-(2,5-dimethyphenoxy)-2,2-dimethylpentanoic acid', 'SR-01000000056-3', 'SR-01000000056-4', 'SR-01000000056-6', 'SR-01000000056-7', 'W-107216', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)-pentanoic acid', 'BRD-K11129031-001-05-1', 'Z1259021151', 'Gemfibrozil, British Pharmacopoeia (BP) Reference Standard', 'Gemfibrozil, European Pharmacopoeia (EP) Reference Standard', 'Gemfibrozil, United States Pharmacopeia (USP) Reference Standard', 'Gemfibrozil, Pharmaceutical Secondary Standard; Certified Reference Material', 'Gemfibrozil for system suitability, European Pharmacopoeia (EP) Reference Standard', '2,2-Dimethyl-5-(2,5-dimethylphenoxy)pentanoic acid, 2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid, 5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic aci', 'gemfibrozil', 'Gemfibrozil', '25812-30-0']	250.156895	3.001410000000001	missing	mcedrug	pluskal_fda_drugs_5005_E18_id
XRWSZZJLZRKHHD-WVWIJVSJSA-N	XRWSZZJLZRKHHD	C=CC1CC1(NC(=O)C1CC(Oc2c3cc(Cl)ccc3c(OC)cn2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3cc(Cl)ccc3c(OC)cn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	Asunaprevir	['Asunaprevir', '630420-16-5', 'BMS-650032', 'sunvepra', 'BMS 650032', 'BMS650032', 'S9X0KRJ00S', '1,1-dimethylethyl ((1S)-1-{((2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yloxy)-2-({(1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-ethenylcyclopropyl}carbamoyl) pyrrolidin-1-yl)carbonyl}-2,2-dimethylpropyl)carbamate', 'tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'Cyclopropanecarboxamide, N-((1,1-dimethylethoxy)carbonyl)-3-methyl-L-valyl-(4R)-4-((7-chloro-4-methoxy-1-isoquinolinyl)oxy)-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-', 'N-(Tert-Butoxycarbonyl)-3-Methyl-L-Valyl-(4r)-4-[(7-Chloro-4-Methoxyisoquinolin-1-Yl)oxy]-N-{(1r,2s)-1-[(Cyclopropylsulfonyl)carbamoyl]-2-Ethenylcyclopropyl}-L-Prolinamide', 'tert-butyl ((S)-1-((2S,4R)-4-((7-chloro-4-methoxyisoquinolin-1-yl)oxy)-2-(((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate', 'Asunaprevir [USAN]', 'Asunaprevir [USAN:INN]', 'UNII-S9X0KRJ00S', 'Sunvepratrade', 'Sunvepra (TN)', '2R9', 'tert-butyl N-[(1S)-1-[(2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate', 'ASUNAPREVIR [MI]', 'ASUNAPREVIR [INN]', 'ASUNAPREVIR [JAN]', 'Asunaprevir (JAN/USAN)', 'ASUNAPREVIR [WHO-DD]', 'Asunaprevir; BMS-650032', 'SCHEMBL2630655', 'CHEMBL2105735', 'GTPL10882', 'EX-A386', 'CHEBI:134723', 'DTXSID201026065', '(1R,2S)-N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide', 'AMY38775', 'BCP08230', 'BDBM50287594', 'MFCD27987900', 'AKOS037515831', 'CS-0674', 'DB11586', 'compound 24 [PMID: 24564672]', 'NCGC00378691-02', 'NCGC00378691-05', 'HY-14434', 'Asunaprevir;BMS650032;BMS-650032', 'NS00073021', 'D10093', 'A857563', 'EN300-20059992', 'Q4811881', '1,1-Dimethylethyl ((1S)-1-(((2S,4R)-4-(7-chloro-4methoxyisoquinolin-1-yloxy)-2- (((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-ethenylcyclopropyl)carbamoyl) pyrrolidin-1-yl)carbonyl)-2,2-dimethylpropyl)carbamate', 'BMS650032;(1R,2S)-N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide', 'Carbamic acid, [(1S)-1-[[(2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-2-[[[(1R,2S)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester', 'Cyclopropanecarboxamide, N-((1,1-dimethylethoxy)carbonyl)-3-methyl-L-valyl-(4R)-4- ((7-chloro-4-methoxy-1-isoquinolinyl)oxy)-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2- ethenyl-, (1R,2S)-', 'TERT-BUTYL ((2S)-1-((2S,4R)-4-((7-CHLORO-4-METHOXYISOQUINOLIN-1-YL)OXY)-2-(((1R,2S)-1-((CYCLOPROPANESULFONYL)CARBAMOYL)-2-ETHENYLCYCLOPROPYL)CARBAMOYL)PYRROLIDIN-1-YL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE', 'tert-butyl N-[(2S)-1-[(2S,4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-2-{[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'Asunaprevir', 'Asunaprevir', '630420-16-5']	747.270477	2.500560000000002	both	mcedrug	pluskal_fda_drugs_5005_E18_id
OHKOGUYZJXTSFX-IRHHVTTKSA-N	OHKOGUYZJXTSFX	CC1(C)SC2C(NC(=O)C(C(=O)O)c3cscc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3cscc3)C(=O)N2[C@H]1C(=O)O	3973-04-4	['3973-04-4', 'Prestwick3_001067', 'BSPBio_001054', 'BPBio1_001160', 'CHEMBL4303301', 'SCHEMBL10738099', 'DTXSID50872491', 'alpha -Carboxy-alpha -3-thienylmethylpenicillin', 'EN300-19997192', '(2S,5R,6R)-6-[2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-Ticarcillin (disodium)', '4697-14-7', '3973-04-4', '(2S,5R,6R)-Ticarcillin (disodium)', '4697-14-7']	384.044978	0.4932899999999997	missing	mcedrug	pluskal_fda_drugs_5005_E18_id
GBFLZEXEOZUWRN-VKHMYHEASA-N	GBFLZEXEOZUWRN	NC(CSCC(=O)O)C(=O)O	N[C@@H](CSCC(=O)O)C(=O)O	carbocysteine	['carbocysteine', '638-23-3', 'Carbocisteine', 'S-Carboxymethyl-L-cysteine', 'carbocistein', 'S-(CARBOXYMETHYL)-L-CYSTEINE', 'Mucodyne', 'Rhinathiol', 'Reomucil', 'Transbronchin', 'Lisomucil', 'Muciclar', 'Mucolase', 'Mucocis', 'Siroxyl', 'Loviscol', 'Thiodril', 'Mucofan', 'Lisil', 'Bronchokod', 'Carbocit', 'Mucotab', 'Pectox', 'PectDrill', 'Carbocisteina', 'Mucopront', 'Pulmoclase', 'Rinatiol', 'Chilvax', 'l-carbocysteine', 'Mucolex', 'Mucosol', 'L-Carbocisteine', 'Superthiol sirup', 'H-Cys(carboxymethyl)-OH', '(R)-S-(Carboxymethyl)cysteine', 'Carbocisteinum', 'Methista', 'Mucotron', 'S-(Carboxymethyl)-(R)-cysteine', 'Mucojet sirup', 'Mucolex sirup', 'L-3-((Carboxymethyl)thio)alanine', 'L-(Carboxymethyl)cysteine', 'LJ 206', '(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid', '3-(Carboxymethylthio)-L-alanine', '(L)-2-Amino-3-(carboxymethylthio)propionic acid', 'AHR 3053', 'AHR-3053', 'DF 1794Y', 'S-Carboxylmethyl-L-cysteine', '186537-58-6', 'NSC 14156', 'UNII-740J2QX53R', 'Carbocisteine [INN]', 'CHEBI:16163', 'R05CB03', '740J2QX53R', '3-((Carboxymethyl)thio)-L-alanine', 'EINECS 211-327-5', 'LJ-206', 'NSC-14156', 'BRN 1725012', 'Alanine, 3-((carboxymethyl)thio)-, L-', 'L.J. 206', 'L-Cysteine, S-(carboxymethyl)-', 'CHEMBL396416', '3-[(Carboxymethyl)thio]alanine', '1391068-19-1', 'Cysteine, S-(carboxymethyl)-', 'MFCD00002614', '(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid', 'Carbocysteine [USAN]', 'Broncodeterge', 'CARBOCISTEINE (MART.)', 'CARBOCISTEINE [MART.]', '3-((Carboxymethyl)thio)alanine', '(2R)-2-AMINO-3-((CARBOXYMETHYL)THIO)PROPIONIC ACID', 'Mukinyl', 'CARBOCISTEINE (EP MONOGRAPH)', 'CARBOCISTEINE [EP MONOGRAPH]', 'SCMC', 'L-Isomer Carbocysteine', 'S Carboxymethylcysteine', '(R)-2-amino-3-(carboxymethylthio)propanoic acid', 'Carbocysteine, L Isomer', 'Carbocysteine, L-Isomer', 'DTXCID702738', 'Carbocisteinum [INN-Latin]', 'Carbocisteina [INN-Spanish]', 'Carbocysteine [USAN:INN:BAN]', 'L.J.206', 'Mucodyne (TN)', 'Carbocistein [JAN]', 'Carbocysteine dl-form', 'CARBOCYSTEINE [MI]', 'L-Carbocisteine (JP17)', 'CARBOCISTEINE [JAN]', 'CARBOCYSTEINE [INCI]', 'SCHEMBL20854', '(2R)-2-amino-3-(carboxymethylthio)propanoic acid', 'L-CARBOCISTEINE [JAN]', 'HY-D0205A', '(Carboxymethyl)cysteine-, (L)-', 'DTXSID30110060', 'L-CARBOCISTEINE [WHO-DD]', '3-(Carboxymethylthio)alanine, L-', 'LJ206', 'S-Carboxymethyl-L-cysteine, 98%', 'BDBM50213735', 's5216', 'AKOS015922826', '5-Amino-3-thiadihexanoic acid, (L)-', 'DB04339', 'AC-11146', 'AS-57938', 'CS-0017457', 'NS00068531', 'C-1850', 'C03727', 'D00175', 'EN300-312258', 'H11928', '(2R)-2-amino-3-(carboxymethylthio)propionic acid', 'A813055', 'A816956', 'A834542', 'Q423408', '2-Amino-3-(carboxymethylthio)propionic acid, (L)-', 'Q-200796', '(2R)-3-(carboxythio)-2-(methylamino)propanoic acid', 'Z1222399234', '(2R)-2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid', 'Carbocisteine, European Pharmacopoeia (EP) Reference Standard', 'carbocysteine', 'Carbocisteine', '638-23-3']	179.025229	-0.7838999999999998	missing	mcedrug	pluskal_fda_drugs_5005_E18_id
JBMKAUGHUNFTOL-UHFFFAOYSA-N	JBMKAUGHUNFTOL	NS(=O)(=O)c1c(Cl)cc2NC=NS(=O)(=O)c2c1	NS(=O)(=O)c1c(Cl)cc2NC=NS(=O)(=O)c2c1	chlorothiazide	['chlorothiazide', '58-94-6', 'Diuril', 'Chlorthiazide', 'Chlorothiazid', 'Chlotride', 'Chlorosal', 'Chlortiazid', 'Chlorurit', 'Clotride', 'Diuresal', 'Diurilix', 'Saluretil', 'Thiazide', 'Warduzide', 'Alurene', 'Diurite', 'Diutrid', 'Flumen', 'Minzil', 'Salisan', 'Salunil', 'Saluric', 'Urinex', 'Yadalan', 'Neo-Dema', 'Chlorothiazidum', 'Sk-chlorothiazide', 'Clorotiazida', 'Chloriazid', 'Chlrosal', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide', '6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-Chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide', 'component of Aldoclor', 'NSC 25693', 'NSC-25693', 'CHEBI:3640', 'DTXSID0022800', 'NSC25693', 'MFCD00058576', 'Diuril (TN)', '77W477J15H', 'MLS000028398', 'DTXCID802800', 'Chlorthiazid', 'Chlorthiazidum', '6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', 'CAS-58-94-6', 'NCGC00015242-04', 'Clorotiazide', 'SMR000058429', 'Clorotiazide [DCIT]', 'Diuril Boluses', '6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', 'Diuril Boluses, Veterinary', 'CHLOROTHIAZIDE (MART.)', 'CHLOROTHIAZIDE [MART.]', 'Clorotiazida [INN-Spanish]', 'Chlorothiazidum [INN-Latin]', 'CHLOROTHIAZIDE (EP IMPURITY)', 'CHLOROTHIAZIDE [EP IMPURITY]', 'CHLOROTHIAZIDE (USP IMPURITY)', 'CHLOROTHIAZIDE [USP IMPURITY]', 'CHLOROTHIAZIDE (USP MONOGRAPH)', 'CHLOROTHIAZIDE [USP MONOGRAPH]', 'CCRIS 5999', 'HSDB 3030', 'SR-01000075604', 'HYDROCHLOROTHIAZIDE IMPURITY A (EP IMPURITY)', 'HYDROCHLOROTHIAZIDE IMPURITY A [EP IMPURITY]', 'EINECS 200-404-9', '6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide', 'Chlorothiazide (JAN/USP/INN)', 'Chlorothiazide [USP:INN:BAN]', 'UNII-77W477J15H', '6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo(1,2,4)thiadiazine-7-sulfonic acid amide', '6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide', 'Prestwick_56', 'EXURIL', 'YADULAN', 'Diupres (Salt/Mix)', 'Aldoclor (Salt/Mix)', 'RO-CHLOROZIDE', 'Spectrum_000134', 'Prestwick0_000251', 'Prestwick1_000251', 'Prestwick2_000251', 'Prestwick3_000251', 'Spectrum2_000154', 'Spectrum3_000342', 'Spectrum4_000280', 'Spectrum5_001446', 'Lopac-C-4911', 'CHEMBL842', 'C 4911', 'CHLOROTHIAZIDE [MI]', 'cid_2720', 'CHLOROTHIAZIDE [INN]', 'CHLOROTHIAZIDE [JAN]', 'Lopac0_000254', 'SCHEMBL22329', 'BSPBio_000062', 'BSPBio_002003', 'CHLOROTHIAZIDE [HSDB]', 'KBioGR_000780', 'KBioSS_000594', 'BIDD:GT0635', 'CHLOROTHIAZIDE [VANDF]', 'DivK1c_000675', 'SPECTRUM1500180', 'SPBio_000288', 'SPBio_002281', 'BPBio1_000070', 'GTPL4835', 'CHLOROTHIAZIDE [WHO-DD]', 'CHEMBL3392493', 'BDBM39351', 'Chlorothiazide, thiazide diuretic', 'HMS502B17', 'KBio1_000675', 'KBio2_000594', 'KBio2_003162', 'KBio2_005730', 'KBio3_001223', 'C03AA04', 'NINDS_000675', 'HMS1568D04', 'HMS1920K15', 'HMS2091C18', 'HMS2095D04', 'HMS2232N22', 'HMS3259K15', 'HMS3260D10', 'HMS3370A15', 'HMS3655M13', 'HMS3712D04', 'Pharmakon1600-01500180', 'CHLOROTHIAZIDE [GREEN BOOK]', 'BCP24474', 'HY-B0224', 'CHLOROTHIAZIDE [ORANGE BOOK]', 'Tox21_110107', 'Tox21_200972', 'Tox21_500254', 'WLN: T66 BSWM ENJ HG ISZW', '6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', '6-chloro-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', 'CCG-38953', 'NSC756682', 's1641', 'AKOS015896601', 'AKOS024319450', 'Tox21_110107_1', 'DB00880', 'LP00254', 'NC00500', 'NSC-756682', 'SDCCGSBI-0050242.P005', 'IDI1_000675', 'NCGC00015242-01', 'NCGC00015242-02', 'NCGC00015242-03', 'NCGC00015242-05', 'NCGC00015242-06', 'NCGC00015242-07', 'NCGC00015242-08', 'NCGC00015242-09', 'NCGC00015242-10', 'NCGC00015242-12', 'NCGC00015242-13', 'NCGC00015242-19', 'NCGC00091042-01', 'NCGC00091042-02', 'NCGC00091042-03', 'NCGC00091042-04', 'NCGC00091042-05', 'NCGC00258525-01', 'NCGC00260939-01', 'AC-18732', 'AS-11760', 'SBI-0050242.P004', 'C2259', 'EU-0100254', 'FT-0664953', 'Hydrochlorothiazide impurity, chlorothiazide-', 'NS00000586', 'SW219268-1', 'Chlorothiazide 100 microg/mL in Acetonitrile', 'C07461', 'D00519', 'D89501', 'AB00051940-04', 'AB00051940_05', 'AB00051940_06', 'Q2603363', 'SR-01000075604-1', 'SR-01000075604-3', 'SR-01000075604-5', 'W-105353', 'BRD-K88682005-001-05-9', 'BRD-K88682005-001-07-5', 'Z1501480416', '6-Chloro-7-sulfamoyl-2H-1,4-benzothiadiazine 1,1-dioxide', '6-Chloro-2H-1,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-chloro-4H-1,2,4-benzathiadiazine-7-sulfonamide-1,1-dioxide', 'Chlorothiazide, European Pharmacopoeia (EP) Reference Standard', '2H-1,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide', '6-chloro-1,1-dioxo-4H-1$l^{6,2,4-benzothiadiazine-7-sulfonamide', '6-chloro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', '6-CHLORO-7-SULFAMYL-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE', 'Chlorothiazide, United States Pharmacopeia (USP) Reference Standard', 'HYDROCHLOROTHIAZIDE IMPURITY, CHLOROTHIAZIDE- [USP IMPURITY]', 'HYDROCHLOROTHIAZIDE IMPURITY, CHLOROTHIAZIDE-(USP IMPURITY)', '2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE, 6-CHLORO-,1,1-DIOXIDE', 'Chlorothiazide, Pharmaceutical Secondary Standard; Certified Reference Material', 'chlorothiazide', 'Chlorothiazide', '58-94-6']	294.948825	-0.4667299999999992	negative	mcedrug	pluskal_fda_drugs_5005_E18_id
XSFJVAJPIHIPKU-XWCQMRHXSA-N	XSFJVAJPIHIPKU	CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	flunisolide	['flunisolide', '3385-03-3', 'Aerobid', 'Rhinalar', 'Synaclyn', 'Flunisolide anhydrous', 'Nasarel', 'Syntaris', 'Flunisolide HFA', 'Nasalide', 'Aerospan', 'Bronalide', 'Flunisolide [INN]', 'Flunisolida', 'Flunisolidum', 'Aerospan HFA', 'Lunis', 'RS-3999', 'CHEBI:5106', 'Flunisolide Hemihydrate', 'Nisolid', 'Soluzione', '78M02AA8KF', 'Pregna-1,4-diene-3,20-dione,6-fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(6a,11b,16a)-', 'Aerobid M', 'DTXSID1045534', '(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one', 'DTXCID9025534', 'Flunisolide [anhydrous]', '(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one', 'CAS-3385-03-3', 'NSC-757871', 'Flunisolidum [INN-Latin]', 'Flunisolida [INN-Spanish]', 'Flunie', 'Syntaris Hayfever', 'NCGC00016983-01', 'lunisolide anhydrous', 'Prestwick_223', 'EINECS 222-193-2', 'RS 3999', 'FLUNISOLIDE [MI]', 'Prestwick0_000643', 'Prestwick1_000643', 'Prestwick2_000643', 'Prestwick3_000643', 'SCHEMBL4351', 'CHEMBL1512', 'UNII-78M02AA8KF', 'BSPBio_000645', 'FLUNISOLIDE [WHO-DD]', '6alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16, 17-acetal with acetone', 'MLS002153928', 'SPBio_002566', 'BPBio1_000711', 'GTPL7076', '6-Fluoro-11,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide', 'XSFJVAJPIHIPKU-XWCQMRHXSA-N', 'HMS1570A07', 'HMS2097A07', 'HMS2236A06', 'HMS3259L10', 'HMS3714A07', 'HY-B1121', 'Tox21_110725', 'BDBM50248007', 'MFCD00133324', 'AKOS025402038', 'Tox21_110725_1', 'AC-3514', 'BCP9000696', 'CCG-220643', 'CS-4713', 'DB00180', 'NC00716', '6-Fluoro-11,21-dihydroxy-16,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione', 'NCGC00179492-01', 'NCGC00179492-03', 'Pregna-1,4-diene-3,20-dione, 6-alpha-fluoro-11-beta,16-alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'Pregna-1,4-diene-3,20-dione, 6-fluoro-11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-', 'SMR001233272', 'F0437', 'NS00067047', '(6a,11b,16a)-6-Fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione', 'C07005', 'D78324', 'EN300-7480609', 'Q3746835', 'BRD-K49577446-001-03-1', '6.ALPHA.-FLUORO-11.BETA.,16.ALPHA.,17,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE CYCLIC 16,17-ACETAL WITH ACETONE', '6alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione', 'PREGNA-1,4-DIENE-3,20-DIONE, 6-FLUORO-11,21-DIHYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))- (6.ALPHA.,11.BETA.,16.ALPHA.)-', 'flunisolide', 'Flunisolide', '3385-03-3']	434.210467	2.2747000000000006	both	mcedrug	pluskal_fda_drugs_5005_E18_id
YMARZQAQMVYCKC-OEMFJLHTSA-N	YMARZQAQMVYCKC	CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	amprenavir	['amprenavir', '161814-49-9', 'Agenerase', 'Prozei', 'VX-478', '141W94', 'KVX-478', 'Vertex VX478', 'VX 478', 'DRG-0258', 'CHEBI:40050', 'HSDB 7157', 'UNII-5S0W860XNR', '5S0W860XNR', '(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate', 'J05AE05', 'VX478', 'Tetrahydro-3-furyl N-(3-(4-amino-N-isobutylbenzenesulfonamido)-1-benzyl-2-hydroxypropyl)carbamate', '(3S-(3R*(1R*,2S*)))-(3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl) tetrahydro-3-furanyl carbamate', 'AMV', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3S)-tetrahydro-3-furanyl ester', 'DTXSID5046061', '141 W94', '(3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate', 'Amprenavir [USAN]', 'Amprenavir (agenerase)', 'AMPRENAVIR (MART.)', 'AMPRENAVIR [MART.]', '(S)-tetrahydrofuran-3-yl ((2S,3R)-4-((4-amino-N-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', 'Carbamic acid, (3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, tetrahydro-3-furanyl ester, (3S-(3R*(1S*,2R*)))-', 'Carbamic acid, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester', '[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', '{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER', 'Agenerase (TM)', 'Agenerase (TN)', '(S)-tetrahydrofuran-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate', 'GNA & Amprenavir', 'HHA & Amprenavir', 'DTXCID3026061', 'Amprenavirum', 'Amprenavir (JAN/USAN/INN)', 'Amprenavir [USAN:INN:BAN]', '1hpv', '3ekp', '3ekv', '3nuj', '3nuo', 'NCGC00159461-02', '(3S)-TETRAHYDRO-3-FURYL ((alphaS)-alpha-((1R-1-HYDROXY-2-(N1-ISOBUTYLSULFANILAMIDO)ETHYL)PHENETHYL)CARBAMATE', '(3S)-Tetrahydro-3-furyl [(alphaS)-alpha-[(1R-1-hydroxy-2-(N1-isobutylsulfanilamido)ethyl]phenethyl]carbamate', '(3S)-tetrahydrofuran-3-yl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-benzyl-2-hydroxypropyl)carbamate', '(3S)-tetrahydrofuran-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate', '1t7j', '3nu3', '3nu4', '3nu5', '3nu6', '3nu9', '3sm2', 'AMPRENAVIR [MI]', 'AMPRENAVIR [INN]', 'AMPRENAVIR [JAN]', 'AMPRENAVIR [HSDB]', 'AMPRENAVIR [VANDF]', 'APV & AAG', 'APV & HSA', 'CHEMBL116', 'AMPRENAVIR [WHO-DD]', 'SCHEMBL34151', '(3S)-Tetrahydro-3-furyl ((alphaS)-alpha-((1R-1-hydroxy-2-(N(sup 1)-isobutylsulfanilamido)ethyl)phenethyl)carbamate', 'MLS006011492', 'AMPRENAVIR [EMA EPAR]', 'BIDD:GT0398', 'AMPRENAVIR [ORANGE BOOK]', 'EX-A6824B', 'GTPL12681', 'KVX 478', '3s43', '3s45', 'YMARZQAQMVYCKC-OEMFJLHTSA-N', 'HMS2090N10', 'BDBM50215393', 'MFCD00934214', 's1639', 'Amprenavir & alpha1-acid glycoprotein', 'AKOS000280844', 'AM84544', 'BCP9000297', 'CCG-269742', 'CS-1410', 'DB00701', 'NCGC00159461-07', 'NCGC00159461-08', '4-Amino-N-((2 syn,3S)-2-hydroxy-4-phenyl-3-((S)-tetrahydrofuran-3-yloxycarbonylamino)-butyl)-N-isobutyl-benzenesulfonamide', 'Amprenavir 100 microg/mL in Acetonitrile', 'AS-30915', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3S)-tetrahydro-3-furanyl ester & Galanthus nivalis agglutinin (GNA)', 'HY-17430', 'SMR003885056', 'BCP0726000051', 'NS00004082', 'SW219687-1', 'C08086', 'D00894', 'EN300-123443', 'AB01275534-01', 'AB01275534_02', 'A810295', 'Q422198', 'SR-05000001530', 'SR-05000001530-1', 'Z1551900491', '(3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate', '(3S)-Tetrahydrofuran-3-yl (1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-1-benzyl-2-hydroxypropyl)carbamate', '(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate', '[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate', '4-Amino-N-((2syn,3S)-2-hydroxy-4-phenyl-3-((S)-tetrahydrofuran-3-yloxycarbonylamino)-butyl)-N-isobuty    lbenzene sulfonamide', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3S)-tetrahydro-3-furanyl ester & Hippeastrum hybrid agglutinin( HHA)', 'Carbamic acid, (3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(-phenylmethyl)propyl)-, tetrahydro-3-furanyl ester, (3S-(3R*(1S*,2R*)))-', 'N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic Acid (3S)-Tetrahydro-3-furanyl Ester', 'N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid [(3S)-3-oxolanyl] ester', 'amprenavir', 'Amprenavir', '161814-49-9']	505.224657	1.859470000000001	both	mcedrug	pluskal_fda_drugs_5005_E18_id
YXUPZGKORWTXID-UHFFFAOYSA-N	YXUPZGKORWTXID	CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1	CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1	Domiphen	['Domiphen', 'Phenododecinium', 'Domiphen cation', 'Domiphen ion', '13900-14-6', 'Dodecyl-dimethyl-(2-phenoxyethyl)azanium', 'UNII-4AZL56CU0F', '4AZL56CU0F', 'dodecyldimethyl(2-phenoxyethyl)ammonium', '1-dodecanaminium, n,n-dimethyl-n-(2-phenoxyethyl)', 'NCGC00091010-03', 'DOMIPHEN [VANDF]', 'DOMIPHEN [WHO-DD]', 'SCHEMBL1702653', 'CHEMBL1187011', 'DTXSID2048080', 'YXUPZGKORWTXID-UHFFFAOYSA-', 'CHEBI:135978', 'AKOS022105914', 'DB11594', '(beta-phenoxyethyl)dimethyldodecylammonium', 'NCGC00091010-02', 'NCGC00091010-04', 'NCGC00091010-05', 'dodecyl-dimethyl-(2-phenoxyethyl)ammonium', 'NS00013653', 'AB01566921_01', 'dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide', '(.BETA.-PHENOXYETHYL)DIMETHYLDODECYLAMMONIUM', 'Q27098012', 'InChI=1/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1', 'Domiphen (bromide)', '538-71-6', 'Domiphen', 'Domiphen (bromide)', '538-71-6']	334.310441	5.600290000000006	positive	mcedrug	pluskal_fda_drugs_5005_E18_id
AKUJBENLRBOFTD-RPRRAYFGSA-N	AKUJBENLRBOFTD	CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	DEXAMETHASONE ACETATE	['DEXAMETHASONE ACETATE', '1177-87-3', 'Dexamethasone 21-acetate', 'Decadronal', 'Decadron-LA', 'Panasone', 'Dexamethasone acetate anhydrous', 'Fortecortin (crystal suspension)', 'Dectan', 'Dex-Cortidelt acetate', '21-O-Acetyl Dexamethasone', 'NSC 39471', 'CHEBI:4463', 'Dexamethasone-21-acetate', 'MFCD00027407', 'NSC-39471', 'MLS000028544', 'MLS001148106', 'K7V8P532WP', 'Dexamethasone acetate, anhydrous', 'CHEMBL1530428', 'DTXSID8022901', '9alpha-Fluoro-16alpha-methylprednisolone acetate', '16alpha-Methyl-9alpha-fluoroprednisolone 21-acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11beta,16alpha)-', 'SMR000058327', 'dexamethason acetate', '2-((8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11.beta.,16.alpha.)-', '9alpha-Fluoro-16alpha-methylprednisolone-21-acetate', '9.alpha.-Fluoro-16.alpha.-methylprednisolone acetate', 'DTXCID402901', '16.alpha.-Methyl-9.alpha.-fluoroprednisolone 21-acetate', '9-Fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione 21-acetate', 'Fortecortin (VAN)', 'dexamethason-21-acetate', 'UNII-K7V8P532WP', 'Dalalone DP', 'Dalalone LA', 'dexamethasone acetate, (6alpha,11beta)-isomer', 'NCGC00016566-01', 'Decadron-L.A.', 'Betamethasone Acetate Imp. B (EP); Dexamethasone Imp. G (EP); Betamethasone Acetate Impurity B; Dexamethasone Impurity G; Dexamethasone Isonicotinate Impurity B', 'Dexamethasoni acetas', 'Prestwick_157', 'CAS-1177-87-3', 'EINECS 214-646-8', 'Dexamethasone-acetate', 'Prednisolone F acetate', 'Dexamethasone (acetate)', 'Decaject-L.A. (TN)', 'Opera_ID_1620', 'Prestwick0_000130', 'Prestwick1_000130', 'Prestwick2_000130', 'Prestwick3_000130', 'BSPBio_000180', 'SCHEMBL136861', 'SPBio_002119', 'BPBio1_000198', 'Dexamethasoni acetas monohydrate', 'BRD5719', 'AKUJBENLRBOFTD-RPRRAYFGSA-N', 'HMS1568I22', 'HMS2095I22', 'HMS2233A20', 'HMS3712I22', 'BCP28591', 'BRD-5719', 'Dexamethasone 21-acetate, >=99%', 'NSC39471', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11b,16a)-', 'Tox21_110499', 'Tox21_112928', 'BDBM50103620', 'HY-14648A', 's3124', 'AKOS015951406', 'DEXAMETHASONE ACETATE [USP-RS]', 'DEXAMETHASONE ACETATE [WHO-DD]', 'DEXAMETHASONE ACETATE [WHO-IP]', 'Tox21_112928_1', 'CCG-220130', 'CS-1941', 'DB14649', 'DEXAMETHASONE 21-ACETATE [MI]', '9-Fluoro-11-beta,17,21-trihydroxy-16-alpha-methylpregna-1,4-diene-3,20-dione acetate', 'NCGC00022662-03', 'NCGC00022662-05', 'NCGC00022662-06', '[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', '2-((2S,10S,11S,15S,17S,1R,13R,14R)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl- 5-oxotetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-3,6-dien-14-yl)-2-oxoethyl ace tate', 'AS-13327', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-, 21-acetate', 'DEXAMETHASONE ACETATE [EP MONOGRAPH]', 'DEXAMETHASONI ACETAS [WHO-IP LATIN]', 'DEXAMETHASONE ACETATE [USP MONOGRAPH]', 'NS00073866', 'DEXAMETHASONE IMPURITY G [EP IMPURITY]', 'C08174', 'D07796', 'EN300-19631802', 'SR-01000000099', 'SR-01000000099-2', 'W-108559', 'BETAMETHASONE ACETATE IMPURITY B [EP IMPURITY]', 'BRD-K47635719-001-03-9', 'BRD-K47635719-001-21-1', 'Q27106392', 'Z2417819627', 'Prednisolone, 9.alpha.-fluoro-16.alpha.-methyl-, acetate', 'Dexamethasone 21-acetate, VETRANAL(TM), analytical standard', 'Dexamethasone acetate, European Pharmacopoeia (EP) Reference Standard', 'Dexamethasone acetate, United States Pharmacopeia (USP) Reference Standard', 'Dexamethasone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-, 21-acetate', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-, acetate', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, acetate', '[2-[(8R,9S,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', '2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', '9-Fluoro-11.beta.,17-dihydroxy-16.alpha.-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate #', '9alpha-Fluoro-16alpha-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione-21-acetate', 'Pregna-1,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11.beta.,16.alpha.)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-, acetate', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-16alpha-methyl-, 21-acetate', 'DEXAMETHASONE ACETATE', 'Dexamethasone acetate', '1177-87-3']	434.210467	2.466500000000001	both	mcedrug	pluskal_fda_drugs_5005_E19_id
AMKVXSZCKVJAGH-UHFFFAOYSA-N	AMKVXSZCKVJAGH	CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1	CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1	naratriptan	['naratriptan', '121679-13-8', 'N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide', 'naratriptanum', '1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)-', 'N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide', 'UNII-QX3KXL1ZA2', 'QX3KXL1ZA2', 'Naratriptan (INN)', 'CHEBI:7478', 'CHEMBL1278', 'N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide', 'DTXSID7023354', 'N-Methyl-2-(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)ethanesulfonamide', 'Colatan', 'NARATRIPTAN [INN]', 'N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide', 'Naramig (TN)', 'NCGC00181786-01', 'Naratriptan [INN:BAN]', 'N-methyl-2-(3-(1-methyl-4-piperidyl)-1H-indol-5-yl)-ethanesulfonamide', 'NARATRIPTAN [MI]', 'GTPL45', 'NARATRIPTAN [VANDF]', 'SCHEMBL68753', 'NARATRIPTAN [WHO-DD]', 'BIDD:GT0312', 'DTXCID003354', 'N02CC02', 'NARATRIPTAN [ORANGE BOOK]', 'HY-B0197', 'BDBM50073682', 'N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]ethanesulfonamide', 'N-methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulfonamide', 'AKOS015895854', 'AC-5013', 'BCP9000978', 'DB00952', 'NCGC00181786-03', 'NCGC00181786-04', 'NCGC00181786-08', 'TS-09866', 'FT-0656760', 'NS00006374', 'A25336', 'C07792', 'D08255', 'AB01565792_02', 'EN300-18567334', 'L000432', 'Q421315', 'N-Methyl-3-(1-methyl-4 -piperidinyl)-1H-indole-5-ethansulphonamide', 'N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulphonamide', '2-[3-(1-Methyl-piperidin-4-yl)-1H-indol-5-yl]-ethanesulfonic acid methylamide', 'InChI=1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H', 'Naratriptan (hydrochloride)', '143388-64-1', 'naratriptan', 'Naratriptan (hydrochloride)', '143388-64-1']	335.166748	1.5309599999999997	both	mcedrug	pluskal_fda_drugs_5005_E19_id
SBDNJUWAMKYJOX-UHFFFAOYSA-N	SBDNJUWAMKYJOX	Cc1c(Cl)c(Nc2ccccc2C(=O)O)c(Cl)cc1	Cc1c(Cl)c(Nc2ccccc2C(=O)O)c(Cl)cc1	meclofenamic acid	['meclofenamic acid', 'meclofenamate', '644-62-2', 'Meclophenamic acid', 'Arquel', '2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid', 'Meclomen (free acid)', 'INF 4668', 'Acido meclofenamico', 'Acide meclofenamique', 'Meclomen', 'Acidum meclofenamicum', 'CI-583', 'N-(2,6-Dichloro-m-tolyl)anthranilic acid', 'Acide meclofenamique [INN-French]', 'Acido meclofenamico [INN-Spanish]', 'Acidum meclofenamicum [INN-Latin]', '2-(2,6-dichloro-3-methylanilino)benzoic acid', 'INF-4668', 'N-(3-Methyl-2,6-dichlorophenyl)anthranilic acid', 'N-(2,6-Dichloro-3-methylphenyl)anthranilic acid', 'CCRIS 5532', 'UNII-48I5LU4ZWD', '2-((2,6-Dichloro-3-methylphenyl)amino)benzoic acid', 'EINECS 211-419-5', '48I5LU4ZWD', 'CL-583', 'NSC 95309', 'NSC-95309', 'Benzoic acid, 2-((2,6-dichloro-3-methylphenyl)amino)-', 'BRN 2221428', 'CHEBI:6710', 'benzoic acid, 2-[(2,6-dichloro-3-methylphenyl)amino]-', 'Anthranilic acid, N-(2,6-dichloro-m-tolyl)-', 'CHEMBL509', '644-62-2 (free acid)', 'DTXSID0048559', 'MECLODIUM', '2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid', 'MECLOFENAMIC ACID (MART.)', 'MECLOFENAMIC ACID [MART.]', 'Acide meclofenamique (INN-French)', 'Acido meclofenamico (INN-Spanish)', 'Acidum meclofenamicum (INN-Latin)', 'Meclofenamic acid [USAN:INN:BAN]', 'Arquel Granules', 'Arquel Tablets', 'Meclofenamic acid (USAN/INN)', 'meclofenamic-acid', 'JMS', 'CL 583', 'Spectrum_000893', 'Prestwick0_000206', 'Prestwick1_000206', 'Prestwick2_000206', 'Prestwick3_000206', 'Spectrum2_001045', 'Spectrum3_000486', 'Spectrum4_000038', 'Spectrum5_000942', 'SCHEMBL106', 'Lopac0_000727', 'BSPBio_000191', 'BSPBio_001951', 'KBioGR_000475', 'KBioSS_001373', 'MECLOFENAMATE [VANDF]', '2-(2,6-Dichloro-3-methylphenyl)aminobenzoic acid', 'DivK1c_000504', 'SPBio_000970', 'SPBio_002112', 'MECLOFENAMIC ACID [MI]', 'BPBio1_000211', 'GTPL7219', 'MECLOFENAMIC ACID [INN]', 'DTXCID3028188', 'MECLOFENAMIC ACID [USAN]', 'BDBM22971', 'KBio1_000504', 'KBio2_001373', 'KBio2_003941', 'KBio2_006509', 'KBio3_001451', 'M01AG04', 'M02AA18', 'MECLOFENAMIC ACID [VANDF]', 'NINDS_000504', 'MECLOFENAMIC ACID [WHO-DD]', 'NSC95309', 'AKOS012836983', 'MECLOFENAMIC ACID [GREEN BOOK]', 'Anthranilic acid,6-dichloro-m-tolyl)-', 'DB00939', 'SDCCGSBI-0050705.P005', 'IDI1_000504', 'NCGC00021132-01', 'SBI-0050705.P004', 'HY-117275', 'CS-0064844', 'NS00000697', 'UNM000001246303', 'Benzoic acid,6-dichloro-3-methylphenyl)amino]-', 'C07117', 'D02341', 'EN300-708777', 'G12198', '2-((2,6-Dichloro-3-methylphenyl)amino)benzoicacid', 'Q2823284', 'W-104838', '2-[(2,6-dichloro-3-methylphenyl)amino]-benzoic acid', 'BRD-K50398167-236-02-9', 'BRD-K50398167-323-03-3', 'InChI=1/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19', 'Meclofenamic acid (sodium)', '6385-02-0', 'meclofenamic acid', 'Meclofenamic acid (sodium)', '6385-02-0']	295.016684	3.872980000000002	both	mcedrug	pluskal_fda_drugs_5005_E19_id
FMRHJJZUHUTGKE-UHFFFAOYSA-N	FMRHJJZUHUTGKE	CCCCC(CC)COC(=O)c1ccccc1O	CCCCC(CC)COC(=O)c1ccccc1O	2-ETHYLHEXYL SALICYLATE	['2-ETHYLHEXYL SALICYLATE', 'Octisalate', '118-60-5', '2-Ethylhexyl 2-hydroxybenzoate', 'Ethylhexyl salicylate', 'Ethyl hexyl salicylate', 'Sunarome O', 'Sunarome WMO', 'Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester', 'Uvinul', 'Escalol', 'USAF DO-11', 'Neo Heliopan', 'Salicylic acid, 2-ethylhexyl ester', 'NSC 46151', 'Salicylic Acid 2-Ethylhexyl Ester', 'NSC-46151', 'WMO', 'DTXSID7040734', 'CHEBI:88639', 'MFCD00053300', '4X49Y0596W', 'NCGC00159324-02', 'Octyl salicylate;2-Ethylhexyl salicylate', 'Octisalate [USAN]', 'DTXCID5020734', 'CAS-118-60-5', 'EINECS 204-263-4', 'BRN 2730664', 'Octisalate [USAN:USP:INN]', 'Dermoblock OS', 'UNII-4X49Y0596W', 'Neo Heliopan OS', 'Uvinul (TN)', 'Escalol 587', 'Salicylic acid-2-ethyl-1-hexyl ester', 'Uvinul O-18', '2-Hydroxybenzoic acid 2-ethylhexyl ester', 'OCTISALATE [II]', 'Octisalate (USP/INN)', 'Ethylhexyl salicylic acid', 'OCTISALATE [INN]', 'OCTISALATE [VANDF]', 'Salicylic Acid Octyl Ester', 'EC 204-263-4', 'OCTISALATE [MART.]', 'OCTISALATE [USP-RS]', 'OCTISALATE [WHO-DD]', 'SCHEMBL39594', '2-Ethylhexyl2-hydroxybenzoate', 'OCTYL SALICYLATE [MI]', '2-Ethylhexyl salicylate, 99%', 'CHEMBL1329203', 'OCTYL SALICYLATE [VANDF]', 'WLN: QR BVO1Y4 & 2', '2-Ethylhexyl salicylate, >=99%', 'OCTISALATE [USP MONOGRAPH]', 'HY-B0929', 'NSC46151', 'ETHYLHEXYL SALICYLATE [INCI]', 'Tox21_111573', 'ETHYLHEXYL SALICYLATE [VANDF]', 's6405', 'AKOS015890505', 'Tox21_111573_1', 'CS-4398', 'DB11062', 'NCGC00159324-03', 'NCGC00159324-04', 'AC-12458', 'LS-14437', 'SY052290', '2-hydroxy benzoic acid 2-ethylhexyl ester', '2-Ethylhexyl salicylate, analytical standard', 'NS00011474', 'S0387', 'D05226', 'F85195', 'EN300-7381990', 'A804061', 'J-509330', 'ETHYL5-(4-BROMOPHENYL)ISOXAZOLE-3-CARBOXYLATE', 'Q27160526', 'Octisalate, United States Pharmacopeia (USP) Reference Standard', 'Octisalate, Pharmaceutical Secondary Standard; Certified Reference Material', '2-ETHYLHEXYL SALICYLATE', 'Octisalate', '118-60-5']	250.156895	3.2482800000000025	missing	mcedrug	pluskal_fda_drugs_5005_E19_id
KMIPKYQIOVAHOP-YLGJWRNMSA-N	KMIPKYQIOVAHOP	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1	Cefditoren	['Cefditoren', '104145-95-1', 'UNII-81QS09V3YW', 'Cefditoren [INN]', 'CDTR', '81QS09V3YW', 'CHEBI:59343', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefditoren (INN)', '(6R-(3(Z),6alpha,7beta(Z)))-7-((2-Amino-4-thiazolyl)(methoxyimino)acetyl)amino-3-(2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino-3-(2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-, (6R-(3(Z),6alpha,7beta(Z)))-', 'Cefditoren [USAN:INN]', 'cefditorene', 'cefditorenum', 'Cefditoreno', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-((Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-((Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl)-3,4-didehydrocepham-4-carboxylic acid', '7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid', 'CEFDITOREN [MI]', 'CEFDITOREN [VANDF]', 'CEFDITOREN [WHO-DD]', 'CHEMBL1743', 'SCHEMBL37473', 'J01DD16', 'DTXSID501328012', 'DB01066', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl)amino)-3-((Z)-2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[(1Z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (6R,7R)-', 'PD194305', 'C-2467', 'C21546', 'D07639', 'Cefditorene, Antibiotic for Culture Media Use Only', 'EN300-21702526', '(+)-(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-((Z)-2-(4-methyl-5-thiazolyl)vinyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-methyloxime)', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefditoren sodium salt', 'Cefditoren sodium', 'Cefditoren (sodium)', '104146-53-4', 'sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'ME 1206', 'Cefditorensodium', 'ME-1206', '(6R,7R)-7-[[(2Z)-(2-Amino-4-thiazolyl)methoxyimino)acetyl]amino]-3-[(1Z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Sodium Salt', 'HY-17452', 'CS-0008424', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2Z)-2-(2-AMINO-4-THIAZOLYL)-2-(METHOXYIMINO)ACETYL)AMINO)-3-((1Z)-2-(4-METHYL-5-THIAZOLYL)ETHENYL)-8-OXO-, SODIUM SALT (1:1), (6R,7R)-', 'Cefditoren', 'Cefditoren (sodium)', '104146-53-4']	506.050081	0.7479799999999999	both	mcedrug	pluskal_fda_drugs_5005_E19_id
QIAFMBKCNZACKA-UHFFFAOYSA-N	QIAFMBKCNZACKA	O=C(O)CNC(=O)c1ccccc1	O=C(O)CNC(=O)c1ccccc1	Hippuric acid	['Hippuric acid', '495-69-2', '2-Benzamidoacetic acid', 'N-Benzoylglycine', 'Benzoylglycine', 'Glycine, N-benzoyl-', 'Benzamidoacetic acid', 'Benzoylaminoacetic acid', 'hippurate', 'Hippursaeure', 'Phenylcarbonylaminoacetic acid', 'Benzamidoessigsaeure', 'Benzoylaminoessigsaeure', 'N-Benzoyl-glycin', '(benzoylamino)acetic acid', 'Acetic acid, (benzoylamino)-', 'Acido ippurico', '2-(Phenylformamido)Acetic Acid', 'Bz-Gly-OH', 'Acido ippurico [Italian]', 'NSC 9982', '66407-11-2', 'EINECS 207-806-3', 'UNII-TE0865N2ET', 'MFCD00002692', 'BRN 1073987', 'HippuricAcid-13C6', 'TE0865N2ET', 'DTXSID9046073', 'CHEBI:18089', 'AI3-01062', 'HIPPURICUM ACIDUM', 'NSC-9982', 'CHEMBL461', 'DTXCID7026073', '4-09-00-00778 (Beilstein Handbook Reference)', 'NCGC00159486-02', '2-benzamidoacetate', 'Benzoylaminoethanoic acid', 'ACETIC ACID,BENZAMIDE   HIPPURIC ACID', 'N-BENZOYL(D5) GLYCINE', 'CAS-495-69-2', '2-benzamidoaceticacid', 'N-(phenylcarbonyl)glycine', 'Benzoylglycin', 'Hippuricacid', 'benzoyl glycine', 'hippuric-acid', 'Benzamidoacetate', 'Benzoylglycocoll', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY H (EP IMPURITY)', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY H [EP IMPURITY]', 'n-benzoyl-glycine', 'N-benzoyl glycine', 'Hippuric acid, Na', 'Bzo-Gly-OH', 'Hippuric Acid,(S)', '(benzoylamino)-Acetate', 'Hippuric acid, 98%', 'benzoylamino-acetic acid', '2-benzamidoethanoic acid', 'Phenylcarbonylaminoacetate', '(benzoylamino)-Acetic acid', 'bmse000408', 'Cambridge id 5116993', 'HIPPURIC ACID [MI]', 'SCHEMBL7486', 'TimTec1_002805', 'Oprea1_124422', 'Oprea1_492747', 'HIPPURIC ACID [INCI]', 'MLS001074359', 'BIDD:ER0490', 'HIPPURICUM ACIDUM [HPUS]', 'NSC9982', 'Hippuric acid, puriss., 99.0%', 'HMS1541P11', 'HMS2230I23', 'HMS3373I07', 'AMY39522', 'BCP25964', 'Benzenecarboxamide, N-carboxymethyl-', 'Tox21_111710', 'BDBM50009999', 's5618', 'AKOS000118897', 'Tox21_111710_1', 'BS-3968', 'CCG-266415', 'CS-W017278', 'HY-W016562', 'SDCCGMLS-0064636.P001', 's11321', 'NCGC00159486-03', 'NCGC00159486-04', 'NCGC00159486-06', 'SMR000112115', 'H0143', 'NS00013745', 'EN300-16768', 'C01586', 'AB00375781-06', 'Q412803', 'Q-201204', 'F2111-0036', '2-Benzamidoacetic acid;N-Benzoylglycine;Glycine, N-benzoyl-', '37C5E4E2-F7A0-451C-A041-5C9A71D92FA7', 'InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12', 'Methenamine (hippurate)', '5714-73-8', 'Hippuric acid', 'Methenamine (hippurate)', '5714-73-8']	179.058243	0.4462899999999997	negative	mcedrug	pluskal_fda_drugs_5005_E19_id
ONKUMRGIYFNPJW-KIEAKMPYSA-N	ONKUMRGIYFNPJW	C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C	C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C	ETHYNODIOL DIACETATE	['ETHYNODIOL DIACETATE', '297-76-7', 'Femulen', 'Continuin', 'Etynodiol Acetate', 'Ethinodiol diacetate', 'Etynodiol diacetate', 'Ethynodiol acetate', 'Cervicundin', 'Metrodiol', 'Luto-metrodiol', 'Metrodiol diacetate', 'SC 11800', 'Ovulen 50', 'Ethynodiol (diacetate)', 'SC-11800', '19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol diacetate', 'CHEBI:31580', '(3beta,17beta)-17-ethynylestr-4-ene-3,17-diyl diacetate', 'DTXSID4020614', '17alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate', '17alpha-Ethynylestr-4-ene-3beta,17beta-diol acetate', '3beta, 17beta-Diacetoxy-17alpha-ethynyl-4-oestrene', '17alpha-Ethynyl-4-estrene-3beta,17beta-diol diacetate', 'NSC-759288', '(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate', '[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', 'NCGC00166138-01', '3beta,17beta-Diacetoxy-19-nor-17alpha-pregn-4-en-20-yne', '17alpha-Ethynyl-19-norandrost-4-ene-3beta,17-beta-diol diacetate', '62H10A1236', 'DTXCID00614', 'Ethynodiol diacetate [USAN]', '19-norpregn-4-en-20-yn-3beta,17alpha-diol, diacetate', 'Etynodiol di(acetate)', 'CCRIS 305', '8080 C. B.', 'Ethynodiol diacetate [Progestins]', 'EINECS 206-044-9', '17-alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate', '3-beta, 17-beta-Diacetoxy-17-alpha-ethynyl-4-oestrene', '17-alpha-Ethynylestr-4-ene-3-beta,17-beta-diol acetate', '17-alpha-Ethynyl-4-estrene-3-beta,17-beta-diol diacetate', '19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3.beta.,17.alpha.)-', 'Ethynodiol diacetate (JAN/USP)', '3-beta,17-beta-Diacetoxy-19-nor-17-alpha-pregn-4-en-20-yne', 'Ethynodiol diacetate [USAN:USP]', '(3-beta,17-alpha)-19-Norpregn-4-en-20-yne-3,17-diol diacetate', '17-alpha-Ethynyl-19-norandrost-4-ene-3-beta,17-beta-diol diacetate', 'UNII-62H10A1236', 'NCGC00186466-01', 'ethynodiol-diacetate', 'CAS-297-76-7', '8080 CB', '19-Nor-17-alpha-pregn-4-en-20-yne-3-beta,17-diol diacetate', 'Prestwick0_000908', 'Prestwick1_000908', 'Prestwick2_000908', 'Prestwick3_000908', 'SCHEMBL40888', 'BSPBio_000756', 'MLS000028661', 'SPBio_002955', '17alpha-ethynylestr-4-ene-3beta,17beta-diyl diacetate', 'BPBio1_000832', 'GTPL7072', 'CHEMBL1200624', 'ETHYNODIOL DIACETATE [MI]', 'ONKUMRGIYFNPJW-KIEAKMPYSA-N', 'ETHYNODIOL DIACETATE [JAN]', 'HMS1570F18', 'HMS2097F18', 'HMS3714F18', 'BCP10923', 'ETYNODIOL DIACETATE [MART.]', 'HY-B1089', 'Tox21_112333', 'Tox21_112924', 'BDBM50237627', 'ETYNODIOL DIACETATE [WHO-DD]', 'LMST02030124', 'MFCD00083326', 's3160', 'ETHYNODIOL DIACETATE [USP-RS]', 'AKOS015895252', 'Tox21_112333_1', 'CCG-220908', 'CS-4640', 'DB00823', 'NSC 759288', 'NCGC00166138-02', 'NCGC00166138-03', 'NCGC00166138-04', 'NCGC00166138-05', 'AS-13382', 'ETHYNODIOL DIACETATE [ORANGE BOOK]', 'SMR000058858', 'ETHYNODIOL DIACETATE [USP IMPURITY]', 'ZOVIA COMPONENT ETHYNODIOL DIACETATE', 'ETHYNODIOL DIACETATE [USP MONOGRAPH]', 'KELNOR COMPONENT ETHYNODIOL DIACETATE', 'OVULEN COMPONENT ETHYNODIOL DIACETATE', 'AB00513958', 'E1315', 'NS00028774', 'D01294', 'ETHYNODIOL DIACETATE COMPONENT OF KELNOR', 'ETHYNODIOL DIACETATE COMPONENT OF OVULEN', 'T72249', 'AB00513958_02', 'A820050', 'SR-01000872687', 'J-017631', 'Q5405160', 'SR-01000872687-1', '19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3b,17a)-', '(3beta, 17alpha)-19-Norpregn-4-en-20-yne-3,17-diol diacetate', 'Ethynodiol diacetate, United States Pharmacopeia (USP) Reference Standard', '[(3S,8R,9S,10R,13S,14S,17R)-17-acetoxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;Ethynodiol diacetate', 'ETHYNODIOL DIACETATE', 'Ethynodiol diacetate', '297-76-7']	384.23006	4.425900000000004	missing	mcedrug	pluskal_fda_drugs_5005_E19_id
AGOYDEPGAOXOCK-KCBOHYOISA-N	AGOYDEPGAOXOCK	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	clarithromycin	['clarithromycin', '81103-11-9', 'Biaxin', '6-O-Methylerythromycin', 'Klaricid', 'Clarithromycine', 'Clathromycin', 'Macladin', 'Klacid', 'Veclam', 'Abbott-56268', '6-O-Methylerythromycin a', 'Erythromycin, 6-O-methyl-', 'Mavid', 'Naxy', 'Clarith', 'Cyllind', 'Kofron', 'Zeclar', 'Clarithromycinum', 'A-56268', 'Biaxin XL', 'Claritromicina', 'TE-031', 'Astromen', 'Bicrolid', 'Clambiotic', 'Claribid', 'Claricide', 'Heliclar', 'Klaciped', 'Mabicrol', 'Abbotic', 'Clacine', 'Cyllid', 'Klarid', 'Klarin', 'Maclar', 'Helas', 'Adel', 'Biaxin filmtab', 'Klax', 'Biaxin HP', 'Biaxin xl filmtab', 'Klaricid Pediatric', 'Clarithromycin identity', 'Klaricid H.P.', 'DRG-0099', 'clarithromycina', 'Clarosip', 'UNII-H1250JIK0A', 'Clarithromycine [INN-French]', 'Clarithromycinum [INN-Latin]', 'Claritromicina [INN-Spanish]', 'Clarithromycin extended release', 'NSC-758704', 'CCRIS 8833', 'CHEBI:3732', 'H1250JIK0A', 'DTXSID3022829', 'HSDB 8055', 'TE031', '6-O-methyl erythromycin', 'O(6)-methylerythromycin', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-ethyl-12,13-dihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', 'DTXCID40820062', 'NSC 758704', 'PREVPAC COMPONENT CLARITHROMYCIN', 'Claridar', 'Claripen', 'Fromilid', 'Clacee', 'Clacid', 'Clarem', 'Clarithromycin [USAN:USP:INN:BAN:JAN]', 'CLARITHROMYCIN COMPONENT OF PREVPAC', 'Crixan', 'Klabax', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione', 'Clarithromycine (INN-French)', 'Clarithromycinum (INN-Latin)', 'Claritromicina (INN-Spanish)', 'CLARITHROMYCIN (MART.)', 'CLARITHROMYCIN [MART.]', 'CLARITHROMYCIN (USP-RS)', 'CLARITHROMYCIN [USP-RS]', 'CLARITHROMYCIN (EP MONOGRAPH)', 'CLARITHROMYCIN (USP IMPURITY)', 'CLARITHROMYCIN [EP MONOGRAPH]', 'CLARITHROMYCIN [USP IMPURITY]', 'CLARITHROMYCIN (USP MONOGRAPH)', 'CLARITHROMYCIN [USP MONOGRAPH]', 'CLARITHROMYCIN IDENTITY (USP-RS)', 'CLARITHROMYCIN IDENTITY [USP-RS]', 'Clarithromycin (USAN:USP:INN:BAN:JAN)', 'CTY', 'SMR000466382', 'CAS-81103-11-9', 'SR-05000001992', '116836-41-0', 'NSC643733', 'Klaricid XL', '(14R)-14-Hydroxyclarithromycin', 'NCGC00095117-01', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione', 'Clarithromycin,(S)', 'Biaxin (TN)', 'Clarithromycin500 mg', 'Spectrum_000089', 'CPD000466382', 'SpecPlus_000559', 'Spectrum2_001668', 'Spectrum3_001667', 'Spectrum4_000629', 'Spectrum5_001729', '6-0-methylerythromycin A', 'Clarithromycin 100 microg/mL in Acetonitrile', 'A56268', 'CLARITHROMYCIN [MI]', 'CHEMBL1741', 'CLARITHROMYCIN [INN]', 'CLARITHROMYCIN [JAN]', 'SCHEMBL38125', 'BSPBio_003453', 'KBioGR_001218', 'KBioSS_000509', 'MLS000759516', 'MLS001201751', 'MLS001424066', 'BIDD:GT0200', 'CLARITHROMYCIN [VANDF]', 'DivK1c_006655', 'SPECTRUM1504231', 'SPBio_001855', 'Lactoferrin B & Clarithromycin', 'Lactoferrin H & Clarithromycin', 'CLARITHROMYCIN [WHO-DD]', 'Clarithromycin (Biaxin, Klacid)', 'Clarithromycin & Interleukin-12', 'CLM & IL-12', 'GTPL10903', 'KBio1_001599', 'KBio2_000509', 'KBio2_003077', 'KBio2_005645', 'KBio3_002673', 'ANX-015', 'J01FA09', 'SDP-015', 'Clarithromycin (JP17/USP/INN)', 'Clarithromycin, >=95% (HPLC)', 'Clarithromycin, >=98% (HPLC)', 'HMS1922H09', 'HMS2051G18', 'HMS2090O11', 'HMS2094M05', 'HMS2231A08', 'HMS3715J17', 'Pharmakon1600-01504231', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dion', 'CLARITHROMYCIN [ORANGE BOOK]', 'Tox21_111429', 'Tox21_202903', 'BDBM50404044', 'CCG-39086', 'LMPK04000014', 'MFCD00865140', 'NSC758704', 's2555', 'AKOS015894242', 'CS-2576', 'DB01211', 'NC00140', 'NCGC00178054-01', 'NCGC00178054-06', 'NCGC00260449-01', 'HY-17508', 'SBI-0206716.P001', 'C2220', 'NS00098550', 'C06912', 'D00276', 'F14975', 'AB00053394-10', 'AB00053394-12', 'AB00053394-13', 'AB00053394_14', 'AB00053394_15', 'A840042', 'Q118551', 'Q-200870', 'SR-05000001992-1', 'SR-05000001992-2', 'BRD-K49668410-001-07-1', 'BRD-K49668410-001-18-8', 'Z1515385076', 'Clarithromycin, European Pharmacopoeia (EP) Reference Standard', 'Clarithromycin, United States Pharmacopeia (USP) Reference Standard', 'Clarithromycin Identity, United States Pharmacopeia (USP) Reference Standard', 'Clarithromycin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Clarithromycin, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3S,4S,5R,6R,8R,10R,11R,12S,13R)-5-(3,4,6-Trideoxy-3-dimethylamino-beta-D-xylo-hexopyranosyloxy)-3-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-11,12-dihydroxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecan-13-olide', '(3R,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacy', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-((2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-4-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-7-methoxy-3,5,7,9,11,13-hexamethyl', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)', '(3R,4S,5S,6R,7R,9R,11S, 12R,13S,14S)-6-{[(2S,3R,4S,6R)- 4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy- 4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-4,6- dimethyloxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1- oxacyclotetradecane-2,10-dione', 'clarithromycin', 'Clarithromycin', '81103-11-9']	747.476891	2.439700000000004	positive	mcedrug	pluskal_fda_drugs_5005_E19_id
MQTOSJVFKKJCRP-BICOPXKESA-N	MQTOSJVFKKJCRP	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	azithromycin	['azithromycin', 'Zithromax', '83905-01-5', 'Sumamed', 'Hemomycin', 'Azasite', 'Zmax', 'Azithromycine', 'Azithromycinum', 'Azitrocin', 'Zitromax', 'Azenil', 'aziromycin', 'Aritromicina', 'Mixoterin', 'Zitrotek', 'Aziwok', 'Aztrin', 'Setron', 'Zithrax', 'Zitrim', 'Tobil', 'Zifin', 'Zeto', 'Zmas', 'Zithromax IV', 'CP-62993', 'Z-Pak', 'Azitromicine', 'Aruzilina', 'Azithrocin', 'azithromycin anhydrous', 'Macrozit', 'Trozocina', 'Trulimax', 'Xithrone', 'Zithromac', 'Zythromax', 'Aziwin', 'DuraSite', 'Azithromycine [French]', 'Azithromycinum [Latin]', 'AZITHROMYCIN DIHYDRATE', 'CP 62993', 'Azitromax', 'Misultina', 'Tromix', 'DRG-0104', 'Anhydrous azithromycin', 'XZ-450', 'Z-Pak (Azithromycin)', 'Azitromicina', 'Azifast', 'Azigram', 'Azimakrol', 'Azitromin', 'CCRIS 1961', 'HSDB 7205', 'UNII-J2KLZ20U1M', 'J2KLZ20U1M', 'Toraseptol', '9-Deoxo-9a-aza-9a-methyl-9a-homoerythromycin A', 'BRN 5387583', 'CHEBI:2955', 'DTXSID8030760', 'XZ 405', 'XZ 450', 'NSC-758625', 'CP-62,993', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-ethyl-3,4,10-trihydroxy-13-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', 'DTXCID6010760', 'EC 617-500-5', 'N-Methyl-11-aza-10-deoxo-10-dihydroerythromycin A', 'NSC643732', 'NSC 758625', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', 'AZM', 'Azithromycinum (Latin)', 'NCGC00090753-01', 'C38H72N2O12', 'Aritromicina [Spanish]', 'Zentavion', 'AZITHROMYCIN (USP MONOGRAPH)', 'AZITHROMYCIN [USP MONOGRAPH]', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', 'SMR000471864', 'ZIT', 'Azithromycin (Zithromax)', 'CAS-83905-01-5', 'AZITHROMYCIN [INN]', 'Azithromycin (anhydrous)', 'SR-05000002067', 'Azithromycin, Antibiotic for Culture Media Use Only', 'Azithramycine', 'Zithromycin', 'Azyter', 'Azithromycin [USAN:INN:BAN]', 'Azithromycin (AIDS Initiative)', 'Azithromycin,(S)', 'Zmax SR', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranoside', 'Zitromax Avium 600', 'Azitromicina [Spanish]', 'Spectrum_000307', 'DCH3', 'Spectrum2_001582', 'Spectrum3_000653', 'Spectrum4_000186', 'Spectrum5_001867', 'AZITHROMYCIN [MI]', 'CHEMBL529', 'AZITHROMYCIN [HSDB]', 'SCHEMBL23481', 'BSPBio_002285', 'KBioGR_000731', 'KBioSS_000787', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one', '1-Oxa-6-azacyclopentadecan-15-one, 13-((2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-, (2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*))-', 'MLS001055353', 'MLS001066331', 'MLS001201763', 'MLS001304005', 'MLS001332499', 'MLS001332500', 'AZITHROMYCIN [WHO-DD]', 'BIDD:GT0792', 'DivK1c_000233', 'SPECTRUM1503679', 'SPBio_001544', 'F94OW58Y8V', 'GTPL6510', 'Azithromycin, analytical standard', 'HMS500L15', 'KBio1_000233', 'KBio2_000787', 'KBio2_003355', 'KBio2_005923', 'KBio3_001505', 'J01FA10', 'S01AA26', 'NINDS_000233', 'HMS1922G12', 'HMS2094M11', 'HMS2232M10', 'HMS3259D10', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', 'Tox21_111008', 'Tox21_201011', 'BDBM50373918', 'CCG-39360', 'HB4336', 'AKOS015895044', 'DB00207', 'NC00712', 'IDI1_000233', 'NCGC00090753-02', 'NCGC00090753-03', 'NCGC00090753-04', 'NCGC00090753-06', 'NCGC00258564-01', 'AC-16014', 'AZITHROMYCIN, UNSPECIFIED HYDRATION', 'CP62,993', 'HY-17506', 'SBI-0206706.P001', 'CP-62993-3', 'NS00000204', '1-Oxa-6-azacyclopentadecan-15-one, 13-((2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-', 'A-9940', 'A-9941', 'N46072', '9-Deoxo-9a-methyl-9a-aza-9a-homoerythromycin A', 'AB00698251-10', 'AB00698251_11', 'A905251', 'Q165399', 'N-methyl-11-aza-10-deoxy-10-dihydroerythromycin A', 'SR-05000002067-1', 'SR-05000002067-2', 'BRD-K74501079-001-18-1', 'Z1558483766', 'Azithromycin, European Pharmacopoeia (EP) Reference Standard', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-', 'Azithromycin Identity, United States Pharmacopeia (USP) Reference Standard', 'Azithromycin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Azithromycin for system suitability, European Pharmacopoeia (EP) Reference Standard', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,6,8,10,12,14-heptamethy...', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one', '(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one', '[2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*)]-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-', '13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-?-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-?-D-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one', '13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one', '13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L</span>-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D</span>-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one', 'azithromycin', 'Azithromycin', '83905-01-5']	748.508526	1.9007000000000047	both	mcedrug	pluskal_fda_drugs_5005_E20_id
WKEMJKQOLOHJLZ-UHFFFAOYSA-N	WKEMJKQOLOHJLZ	CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2	CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2	Almotriptan	['Almotriptan', '154323-57-6', 'Almogran', 'LAS-31416', 'UNII-1O4XL5SN61', 'N,N-dimethyl-2-(5-((pyrrolidin-1-ylsulfonyl)methyl)-1H-indol-3-yl)ethanamine', 'LAS 31416', 'NSC-760092', '1O4XL5SN61', 'Almotriptan (USAN)', 'DTXSID5044289', '1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine', 'CHEBI:520985', 'N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine', 'Pyrrolidine, 1-(((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)-', 'DTXCID3024289', 'Almotriptan-d6', 'NSC 760092', 'NCGC00095135-01', 'ALMOTRIPTAN [USAN]', 'dimethyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine', 'N,N-dimethyl-2-{5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl}ethanamine', 'Pyrrolidine, 1-[[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]-', 'Almotrintan', 'Almotriptan [USAN:INN:BAN]', 'CAS-154323-57-6', 'almotriptanum', 'SR-05000001986', '1-[[[3-[2-(dimethylamino)ethyl]indol-5-yl]methyl]sulfonyl]pyrrolidine', 'PNU-180638', 'Spectrum_001884', 'ALMOTRIPTAN [MI]', 'LAS 31416Almotriptan', 'Spectrum2_000498', 'Spectrum3_001006', 'Spectrum4_001134', 'Spectrum5_001554', 'ALMOTRIPTAN [INN]', 'ALMOTRIPTAN [VANDF]', 'SCHEMBL1957', 'CHEMBL1505', 'ALMOTRIPTAN [WHO-DD]', 'BSPBio_002731', 'KBioGR_001647', 'KBioSS_002414', 'BIDD:GT0048', 'SPECTRUM1505204', 'SPBio_000395', 'GTPL7110', 'HY-B0383A', 'KBio2_002408', 'KBio2_004976', 'KBio2_007544', 'KBio3_001951', 'N02CC05', 'HMS1922L13', 'Pharmakon1600-01505204', 'BCP06539', 'LAS31416', 'Tox21 111444', 'Tox21_111444', 'CCG-39569', 'NSC760092', 'AKOS015895080', 'Tox21_111444_1', 'AC-8799', 'AM84500', 'CS-4530', 'DB00918', 'SB19515', 'NCGC00095135-02', 'NCGC00095135-03', 'NCGC00095135-04', 'NCGC00095135-05', 'WS-02332', 'FT-0651595', 'NS00014315', 'D02824', 'D86136', 'AB01563047_01', 'AB01563047_02', 'A809522', 'EN300-18565831', 'L000846', 'Q409729', 'SR-05000001986-1', 'BRD-K67601717-001-02-0', '1-[[3-(2-dimethylaminoethyl)-5-indolyl]methanesulphonyl]pyrrolidine', 'N,N-Dimethyl-2-(5-((pyrrolidin-1-ylsulfonyl)-methyl)-1H-indol-3-yl)ethanamine', 'N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H- indol-3-yl]-ethanamine', 'Almotriptan malate', '181183-52-8', 'Almotriptan maleate', 'Axert', 'LAS 31416 D,L-malate acid', 'Almotriptan (malate)', 'PNU 180638E', 'Almotriptan d,l-hydrogenmalate', 'UNII-PJP312605E', 'CHEBI:53781', 'PJP312605E', 'PNU-180638E', 'LAS-31416-D,L-MALATE-ACID', 'Almotriptan malate [USAN]', 'DTXSID1044225', 'LAS-31416 D,L-Malate acid', '1-[[[2-(Dimethyl-amino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]pyrrolidine Malate', '181183-52-8(Almotriptan Malate)', '1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine, hydroxybutanedioate (1:1)', '1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine, hydroxybutanedionate (1:1)', 'N,N-dimethyl-2-(5-((pyrrolidin-1-ylsulfonyl)methyl)-1H-indol-3-yl)ethan-1-amine 2-hydroxysuccinate', '1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate (1:1)', 'N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;2-hydroxybutanedioic acid', 'ALMOTRIPTAN MALATE (MART.)', 'ALMOTRIPTAN MALATE [MART.]', 'ALMOTRIPTAN MALATE (USP-RS)', 'ALMOTRIPTAN MALATE [USP-RS]', '1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate', '1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine hydroxybutanedioate', 'ALMOTRIPTAN MALATE (EP MONOGRAPH)', 'ALMOTRIPTAN MALATE [EP MONOGRAPH]', 'ALMOTRIPTAN MALATE (USP MONOGRAPH)', 'ALMOTRIPTAN MALATE [USP MONOGRAPH]', '1-[({3-[2-(Dimethylamino)ethyl]indol-5-yl}methyl)sulfonyl]pyrrolidine malate (1:1)', 'Axert (TN)', 'Almotriptan malate (USP)', 'Almotriptan malate (Axert)', 'MLS006010048', 'SCHEMBL221131', 'ALMOTRIPTAN MALEATE [MI]', 'CHEMBL1200521', 'DTXCID9024225', 'QHATUKWEVNMHRY-UHFFFAOYSA-N', 'ALMOTRIPTAN MALATE [VANDF]', 'Almotriptan Malate(PNU180638)', 'HMS3651A12', 'HMS3884P05', 'ALMOTRIPTAN MALATE [WHO-DD]', 'Almotriptan Malate(PNU180638)?', 'BCP05632', 'HY-B0383', 'MFCD08067740', 'PNU180638', 's2096', 'AKOS015950790', 'BCP9000276', 'CCG-269445', 'PNU 180638', 'ALMOTRIPTAN MALATE [ORANGE BOOK]', 'AS-12142', 'SMR004701216', 'SW219418-1', 'D02825', 'F14758', 'J-011571', 'SR-05000001986-2', 'Q27124206', '3-[2-(Dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl )-1H-indole malate', 'Almotriptan', 'Almotriptan (malate)', '181183-52-8']	335.166748	1.65976	positive	mcedrug	pluskal_fda_drugs_5005_E20_id
RHXHGRAEPCAFML-UHFFFAOYSA-N	RHXHGRAEPCAFML	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	Ribociclib	['Ribociclib', '1211441-98-3', 'LEE011', 'LEE-011', 'Ribociclib (LEE011)', 'LEE 011', '7-cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'Kisqali', 'LEE011A', 'UNII-TK8ERE8P56', 'TK8ERE8P56', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'LEE-011A', 'example 74 (US8962630)', 'example 74 [US8962630]', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo [2,3-d]pyrimidine-6-carboxylic acid dimethylamide', '7-Cyclopentyl-N,N-dimethyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7-Cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7H-PYRROLO(2,3-D)PYRIMIDINE-6-CARBOXAMIDE, 7-CYCLOPENTYL-N,N-DIMETHYL-2-((5-(1-PIPERAZINYL)-2-PYRIDINYL)AMINO)-', 'Ribociclib [INN]', 'Ribociclib, LEE011', 'Ribociclib [USAN:INN]', 'ribociclibum', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo(2,3-d)pyrimidine-6-carboxamide', 'RIBOCICLIB [MI]', 'Ribociclib (USAN/INN)', 'RIBOCICLIB [USAN]', 'NVP-LEE011', 'RIBOCICLIB [WHO-DD]', 'SCHEMBL302310', 'GTPL7383', 'CHEMBL3545110', 'EX-A304', 'L01XE42', 'RHXHGRAEPCAFML-UHFFFAOYSA-N', 'BDBM148264', 'DTXSID201021027', 'HMS3653N03', 'HMS3673I19', 'HMS3748M05', 'AMY16792', 'BCP08804', 'MFCD27976795', 'NSC778909', 'NSC794613', 'NSC800867', 's7440', 'AKOS025404915', 'AKOS032949987', 'CCG-269070', 'CS-1750', 'DB11730', 'NSC-778909', 'NSC-794613', 'NSC-800867', 'SB18480', 'NCGC00386317-10', 'NCGC00386317-11', '7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'AC-30029', 'AS-10159', 'HY-15777', 'LEE-011; LEE 011;LEE011', 'NS00072964', 'SW220101-1', 'D10883', 'EN300-7409093', 'US8962630, 74', 'A858033', 'J-690066', 'Q27088552', '6-(1H-Indazol-6-yl)-N-[4-(4-morpholinyl)phenyl]-Imidazo[1,2-a]pyrazin-8-amine', '6ZZ', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide', 'Ribociclib', 'Ribociclib', '1211441-98-3']	434.254258	1.1714400000000007	positive	mcedrug	pluskal_fda_drugs_5005_E20_id
FZHXIRIBWMQPQF-SLPGGIOYSA-N	FZHXIRIBWMQPQF	NC(C=O)C(O)C(O)C(O)CO	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal	['(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal', 'aldehydo-D-glucosamine', '2-amino-2-deoxy-aldehydo-D-glucose', '35110-26-0', 'GLUCOSAMINE [MI]', 'GLUCOSAMINE [INN]', 'GLUCOSAMINE [HSDB]', 'GLUCOSAMINE [INCI]', 'GLUCOSAMINE [USAN]', 'GLUCOSAMINE [VANDF]', 'SCHEMBL3264', 'GLUCOSAMINE [WHO-DD]', 'CHEBI:20993', '(2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxy-hexanal', 'FZHXIRIBWMQPQF-SLPGGIOYSA-N', 'HY-B1125', 'D-Glucopyranose, 2-amino-2-deoxy-', 's6400', 'AKOS006277059', 'CS-4722', 'AS-75582', 'GLUCOPYRANOSE, 2-AMINO-2-DEOXY-, D-', 'EN300-157415', 'Glucosamine', '3416-24-8', '(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal', 'Glucosamine', '3416-24-8']	179.079373	-3.4123999999999994	positive	mcedrug	pluskal_fda_drugs_5005_E20_id
XBHBWNFJWIASRO-UHFFFAOYSA-N	XBHBWNFJWIASRO	O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O	Sarafloxacin	['Sarafloxacin', '98105-99-8', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid', 'Sarafloxacine', 'Difloxacino', 'Difloxacinum', 'Sarafloxacino', 'Sarafloxacinum', 'Sarafloxacin [INN:BAN]', 'Quinolone der.', '3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', 'RC3WJ907XY', 'ABBOTT-57135', 'DTXSID8048494', 'Saraflox', 'Sarafloxacin (INN)', 'SARAFLOXACIN [INN]', 'Difloxacine [French]', 'Difloxacinum [Latin]', 'Difloxacino [Spanish]', 'Abbott 57135', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid', 'Sarafloxacine [INN-French]', 'Sarafloxacinum [INN-Latin]', 'Sarafloxacino [INN-Spanish]', 'Sarafloxacin hydrochloride trihydrate', 'HSDB 7035', 'C20H17F2N3O3', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', 'PD 121960', 'UNII-RC3WJ907XY', 'CCRIS 8500', 'SR-05000002002', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid', 'Sarafloxacin protomer I', 'Sarafloxacin protomer II', 'Spectrum2_000036', 'Spectrum3_001953', 'SARAFLOXACIN [MI]', 'SARAFLOXACIN [HSDB]', 'BSPBio_003553', 'MLS006011798', 'CHEMBL37858', 'SCHEMBL311593', 'SPBio_000131', 'DTXCID4028468', 'CHEBI:94493', 'GTPL10857', 'KBio3_002868', 'HMS2090N09', 'HMS3715K18', 'RKL10086', 'Tox21_303838', 'MFCD00865974', 'AKOS004938890', 'CCG-221098', 'DB11491', 'KS-5005', 'NCGC00177995-01', 'NCGC00177995-03', 'NCGC00177995-04', 'NCGC00356946-01', 'AC-12861', 'PD121960', 'SMR001550490', 'SBI-0206753.P001', 'CAS-98105-99-8', 'CS-0013790', 'NS00000677', 'A56620', 'D08506', 'E73929', 'AB00923780-04', 'AB00923780_06', 'AB00923780_07', 'A 57135', 'A845810', 'A858584', 'Q7421984', 'SR-05000002002-2', 'BRD-K08525451-003-03-7', 'Sarafloxacin, Sarafloxacin Hydrochloride, Sarafloxacin HCl', '1-p-fluoro-phenyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid', '6-fluoranyl-1-(4-fluorophenyl)-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', 'DIFLOXACIN HYDROCHLORIDE TRIHYDRATE FOR VETERINARY USE IMPURITY B [EP IMPURITY]', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid, 9CI', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid;Sarafloxacin', '6-FLUORO-1-(P-FLUOROPHENYL)-1,4-DIHYDRO-4-OXO-7-(1-PIPERAZINYL)-3-QUINOLINECARBOXYLIC ACID', 'SARAFLOXACIN HYDROCHLORIDE', '91296-87-6', 'Sarafloxacin HCl', 'Sarafloxacin (hydrochloride)', 'Sarafin', 'SaraFlox WSP', 'ABBOTT-56620', 'Sarafloxacin monohydrochloride', 'A-56620 (hydrochloride)', 'A 56620', 'Sarafloxacin hydrochloride [USAN]', 'A-56620', 'NSC-758956', 'I36JP4Q9DF', 'Abbott-57135 [sarafloxacin]', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', 'DTXSID8045939', '1352879-52-7', 'NCGC00095163-01', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid hydrochloride', '6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride', '3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, monohydrochloride', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride', 'DTXCID6025939', 'Sarafloxacin hydrochloride (USAN)', '3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrochloride (1:1)', 'CAS-91296-87-6', 'UNII-I36JP4Q9DF', 'SaraFlox Injectable', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride (1:1); 3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, monohydrochloride (9CI); Sarafin; Sarafloxacin hydrochloride', 'SaraFlox WSP (TN)', 'Abbott 56620', 'SPECTRUM1505314', 'CHEMBL542157', 'HY-B0343A', 'A-56620 HCl', 'CHEBI:201434', 'KNWODGJQLCISLC-UHFFFAOYSA-N', '1ST5757AD8', 'HMS1922D04', 'Pharmakon1600-01505314', 'BCP13147', 'ABBOTT-57135 HYDROCHLORIDE', 'Tox21_111462', 'CCG-39997', 'MFCD03427297', 'MFCD11869789', 'NSC758956', 's1977', 'AKOS016013115', 'Tox21_111462_1', 'NSC 758956', 'NCGC00095163-02', 'NCGC00177995-02', '6-Fluoro-1-(p-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid monohydrochloride', 'AS-16087', 'SARAFLOXACIN HYDROCHLORIDE [MART.]', 'SARAFLOXACIN MONOHYDROCHLORIDE [MI]', 'S0840', 'D05802', 'S-0500', 'SARAFLOXACIN HYDROCHLORIDE [GREEN BOOK]', 'A-57135', 'A843795', 'N-Methyl-1,2,3,6-tetrahydropyridine hydrochloride', 'Q27280302', 'Sarafloxacin hydrochloride, Antibiotic for Culture Media Use Only', '6-luoro-1-(4-luorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride', '3-Quinolinecarboxylic acid,6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-,monohydrochloride', '6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid . hydrochloride', '6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', 'Sarafloxacin', 'Sarafloxacin (hydrochloride)', '91296-87-6']	385.123798	2.22284	both	mcedrug	pluskal_fda_drugs_5005_E20_id
DCOPUUMXTXDBNB-UHFFFAOYSA-N	DCOPUUMXTXDBNB	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	diclofenac	['diclofenac', '15307-86-5', 'Diclofenac acid', 'dichlofenac', 'Diclofenacum', 'Diclophenac', 'Diclofenaco', '2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid', 'ProSorb-D', 'Diclofenac resinate', 'Voltarol', 'Diclofenac free acid', 'Zorovolex', 'Zorvolex', '2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', 'Diclofenamic acid', '2-(2,6-Dichloroanilino)phenylacetic Acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid', 'CHEBI:47381', 'HSDB 7234', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-', 'EINECS 239-348-5', 'Solaraze', 'UNII-144O8QL0L1', 'BRN 2146636', 'Voltaren-XR', 'ACETIC ACID, (o-(2,6-DICHLOROANILINO)PHENYL)-', '144O8QL0L1', 'LAS41007', 'LAS-41007', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid', 'CHEMBL139', '{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', '2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID', '[2-(2,6-Dichloroanilino)phenyl]acetic acid', 'DTXSID6022923', 'EC 239-348-5', '15307-86-5 (free)', 'Olfen', '2-[2-(2,6-dichlorophenyl)aminophenyl]ethanoic acid', 'MFCD00056694', 'Dicrofenac', 'Solaraze (TN)', 'DICLOFENAC (MART.)', 'DICLOFENAC [MART.]', '(O-(2,6-DICHLOROANILINO)PHENYL)ACETIC ACID', 'Enfenamic acid; N-Phenethylanthranilic acid; RH 8', '2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid', '(2-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETIC ACID', '2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetic Acid (Diclofenac)', 'Diclofenacum [INN-Latin]', 'Diclofenaco [INN-Spanish]', 'DIF', '(2-(2,6-dichloroanilino)phenyl)acetic acid', 'ACECLOFENAC IMPURITY A (EP IMPURITY)', 'ACECLOFENAC IMPURITY A [EP IMPURITY]', '(2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD)', 'Diclofenac [USAN:INN:BAN]', 'ISV-205', 'Zorvolex (TN)', '57 - Pharmaceuticals', 'Spectrum_000930', 'DICLOFENAC [MI]', 'S17 - Pharmaceuticals', 'DICLOFENAC [INN]', '128402-48-2', 'Diclofenac (USAN/INN)', 'Prestwick0_000594', 'Prestwick1_000594', 'Prestwick2_000594', 'Prestwick3_000594', 'Spectrum2_000991', 'Spectrum3_000385', 'Spectrum4_000506', 'Spectrum5_000867', 'DICLOFENAC [HSDB]', 'DICLOFENAC [USAN]', 'DICLOFENAC [VANDF]', 'Epitope ID:116873', 'AM01 - Analgesic mixture', 'SCHEMBL2799', 'DICLOFENAC [WHO-DD]', 'Lopac0_000441', 'Oprea1_011155', 'BSPBio_000468', 'BSPBio_002169', 'KBioGR_001051', 'KBioGR_002306', 'KBioSS_001410', 'KBioSS_002308', 'MLS006011795', 'BIDD:GT0380', 'DivK1c_000272', 'DivK1c_000402', 'SPBio_001081', 'SPBio_002687', 'BPBio1_000516', 'DTXCID802923', 'GTPL2714', 'DICLOFENAC [ORANGE BOOK]', 'BDBM13066', 'HMS501E04', 'KBio1_000272', 'KBio1_000402', 'KBio2_001410', 'KBio2_002306', 'KBio2_003978', 'KBio2_004874', 'KBio2_006546', 'KBio2_007442', 'KBio3_001389', 'KBio3_002786', 'M01AB05', 'M02AA15', 'S01BC03', '2b17', 'cMAP_000014', 'NINDS_000272', 'NINDS_000402', 'HMS2090C10', 'HMS3886F09', 'BCP09087', 'BCP13860', 's6073', 'AKOS001579542', 'DB00586', 'KS-1258', 'IDI1_000272', 'IDI1_000402', 'NCGC00021125-01', 'NCGC00021125-02', 'NCGC00021125-11', 'AC-27673', 'HY-15036', 'o-(2,6-dichloroanilino)phenylacetic acid', 'SMR001550371', 'SY038623', 'SBI-0051341.P003', 'Diclofenac 1000 microg/mL in Acetonitrile', 'D3748', 'FT-0624731', 'FT-0666643', 'NS00000212', 'UNM000001216103', '[2-(2,6-Dichloroanilino)phenyl]acetic acid #', 'C01690', 'D07816', 'EN300-119509', 'H10425', '[o-(2,6-dichloro-anilino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetic acid', 'AB01275502-01', 'AB01275502_02', '2-(2-(2,6-dichlorophenylamino)phenyl)acetic acid', '2-[(2,6-dichlorophenyl)amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)amino]-phenyl-acetic acid', 'Q244408', '[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)-amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)-amino]-phenyl-acetic acid', '2-[2-(2,6-dichlorophenylamino)phenyl]-acetic acid', 'SR-01000003041-3', '2-[2-(2,6-dichlorophenylamino)-phenyl]-acetic acid', 'BRD-K08252256-236-05-6', 'BRD-K08252256-236-17-1', 'Z57664869', 'F0722-0745', 'diclofenac', 'Diclofenac', '15307-86-5']	295.016684	3.5481700000000016	negative	mcedrug	pluskal_fda_drugs_5005_E20_id
UZWDCWONPYILKI-UHFFFAOYSA-N	UZWDCWONPYILKI	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cc2)CC1	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cc2)CC1	Abemaciclib	['Abemaciclib', '1231929-97-7', 'LY2835219', 'Verzenio', 'LY2835219 free base', 'LY-2835219', 'UNII-60UAB198HK', 'Verzenios', 'N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine', '60UAB198HK', 'LY 2835219', 'HY-16297A', 'CS-1230', 'N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine', 'Abemaciclib (ly2835219)', 'LY2835219 free base (Abemaciclib)', '2-Pyrimidinamine, N-(5-((4-ethyl-1-piperazinyl)methyl)-2-pyridinyl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)', 'LY 2835210', '5-(4-ethylpiperazin-1-ylmethyl)pyridin-2-yl)-(5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzimidazol-5-yl)pyrimidin-2-yl)amine', '5-(4-ethylpiperazin-1-ylmethyl)pyridin-2-yl)-(5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzoimidazol-5-yl)pyrimidin-2-yl)amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-1,3-benzodiazol-5-yl)pyrimidin-2-amine', '2-Pyrimidinamine, N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-', 'N-{5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine', 'LY2835219 (free base)', 'Abemaciclib [USAN:INN]', 'abemaciclibum', 'rimidin-2-amine', 'C27H32F2N8', 'Verzenio (TN)', '6ZV', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine', 'CDK4/6 dual inhibitor', 'LY2835210', 'ABEMACICLIB [MI]', 'ABEMACICLIB [INN]', 'ABEMACICLIB [JAN]', 'Abemaciclib (JAN/USAN)', 'ABEMACICLIB [USAN]', 'ABEMACICLIB [WHO-DD]', 'GTPL7382', 'SCHEMBL2487229', 'CHEMBL3301610', 'ABEMACICLIB [ORANGE BOOK]', 'DTXSID20673119', 'EX-A521', 'L01XE50', 'LY 2835219 (free base)', 'UZWDCWONPYILKI-UHFFFAOYSA-N', 'HMS3673I05', 'BCP13079', 'EX-A1588', 'BDBM50110183', 'MFCD22665744', 'NSC768073', 'NSC783671', 's5716', '1231929-97-7, Verzenio,', 'AKOS025404907', 'CCG-269750', 'DB12001', 'NSC-768073', 'NSC-783671', 'SB16476', 'NCGC00351599-02', 'NCGC00351599-06', 'AC-30666', 'AS-10230', 'LY2835219 Ms salt, Abemaciclib Ms salt', 'NS00072970', 'D10688', 'EN300-7406007', 'J-690083', 'Q23901483', '[5-(4-ethyl-piperazin-1-ylmethyl)-pyridin-2-yl]-[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine', 'N-(5-((4-Ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)pyrimidin-2-amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl]pyrimidin-2-amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py', 'Abemaciclib (methanesulfonate)', '1231930-82-7', 'Abemaciclib', 'Abemaciclib (methanesulfonate)', '1231930-82-7']	506.271799	3.2578400000000016	positive	mcedrug	pluskal_fda_drugs_5005_E20_id
USZAGAREISWJDP-UHFFFAOYSA-N	USZAGAREISWJDP	N#Cc1ccc(Oc2cc3c(cc2)B(O)OC3)cc1	N#Cc1ccc(Oc2cc3c(cc2)B(O)OC3)cc1	Crisaborole	['Crisaborole', '906673-24-3', 'AN-2728', 'AN2728', '4-((1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)oxy)benzonitrile', 'Eucrisa', 'AN 2728', 'Staquis', '5-(4-cyanophenoxy)-2,3-dihydro-1-hydroxy-2,1-benzoxaborole', 'Crisaborole (AN2728)', 'Crisaborole topical ointment 2%', 'UNII-Q2R47HGR7P', 'Q2R47HGR7P', '4-((1-HYDROXY-1,3-DIHYDROBENZO-[C][1,2]OXABOROL-5-YL)OXY)BENZONITRILE', 'CHEMBL484785', '4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile', 'CHEBI:134677', '4-((1-Hydroxy-1,3-dihydrobenzo(c)(1,2)oxaborol-6-yl)oxy)benzonitrile', 'MFCD17169940', '906673-25-4', '4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile', 'Benzonitrile, 4-((1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy)-', '4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)benzonitrile', 'compound 5b (PMID: 19303290)', 'compound 5b [PMID: 19303290]', 'Crisaborole [USAN]', 'crisaborol', 'crisaborolum', '4-((1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy)benzonitrile', 'C14H10BNO3', '4-[(1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)oxy]benzonitrile', 'Crisaborole [INN]', 'Eucrisa (TN)', 'CRISABOROLE [MI]', 'Crisaborole (USAN/INN)', 'Crisaborole [USAN:INN]', 'Crisaborole(AN-2728)', 'CRISABOROLE [WHO-DD]', 'SCHEMBL595261', 'GTPL9151', 'Crisaborole, >=98% (HPLC)', 'CRISABOROLE [ORANGE BOOK]', 'D11AH06', 'DTXSID10238231', 'TQP0866', 'USZAGAREISWJDP-UHFFFAOYSA-N', 'BCP08677', 'EX-A1087', '4-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]benzonitrile', 'BDBM50277665', 'AKOS016005425', 'CCG-266972', 'CS-1057', 'DB05219', 'SB16802', 'NCGC00345792-01', 'NCGC00345792-02', 'NCGC00345792-04', 'AC-30331', 'AS-70551', 'HY-10978', 'SY113089', 'FT-0767999', 'NS00073519', 'S5014', 'PF-06930164', 'C90571', 'C90670', 'D10873', 'F51164', '5-(4-cyanophenoxy)-1-hydroxy-2,1-benzoxaborole', 'EN300-7359142', 'Q21098894', 'Crisaborole;4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)benzonitrile;AN-2728', '1073669-75-6', 'Crisaborole', 'Crisaborole', '906673-24-3']	251.075374	0.5340400000000001	missing	mcedrug	pluskal_fda_drugs_5005_E20_id
JTZZSQYMACOLNN-VDWJNHBNSA-N	JTZZSQYMACOLNN	COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C	SIMEPREVIR	"['SIMEPREVIR', '923604-59-5', 'TMC-435', 'TMC 435', 'TMC435', 'TMC 435350', 'TMC-435350', 'TMC435350', 'Olysio', 'Simeprevir sodium', 'CHEMBL501849', '(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide', '(2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide', '(2R,3aR,11aS,12aR,14aR,Z)-N-(Cyclopropylsulfonyl)-2-((2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl)oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide', 'Simeprevir [USAN]', 'SIMEPREVIR SODIUM [JAN]', 'HCV-PI', 'SIMEPREVIR [MI]', 'SIMEPREVIR [INN]', 'SIMEPREVIR [JAN]', 'SIMEPREVIR [VANDF]', 'SIMEPREVIR [WHO-DD]', 'SCHEMBL826061', 'GTPL7367', 'DTXSID20919221', 'CHEBI:134743', 'N-cyclopropylsulfonyl-[[2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-methyl-dioxo-[?]carboxamide', 'BDBM50336504', 's5015', 'AKOS025401966', 'CCG-270435', 'AC-27651', 'AS-56205', 'TMC-00435350', 'TMC-435, TMC-435350', 'US8741926, 47', 'US8754106, 47', 'Q7517689', '(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide', '(2R,3aR,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-(2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide', '(2R,3aR,11aS,12aR,14aR,Z)-N-(cyclopropylsulfonyl)-2-((2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl)oxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide', '(2R,3aR,11aS,12aR,14aR,Z)-N-(cyclopropylsulfonyl)-2-(2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide', ""N-[17-[2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methylquinolin-4-yloxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo [13.3.0.0''4,6]octadec-7-ene-4-carbonyl](cyclopropyl)sulfonamide"", 'SIMEPREVIR', 'Simeprevir', '923604-59-5']"	749.291691	3.4114400000000025	both	mcedrug	pluskal_fda_drugs_5005_E21_id
KPVIXBKIJXZQJX-FCEONZPQSA-N	KPVIXBKIJXZQJX	C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	Lefamulin	['Lefamulin', '1061337-51-6', 'BC-3781', 'CHEMBL3291398', 'Xenleta', '1061337-51-6 (free base)', '(3aR,4R,5R,7S,8S,9R,9aS,12R)-8-hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2-(((1R,2R,4R)-4-amino-2-hydroxycyclohexyl)thio)acetate', 'BC3781', 'compound 7 [PMID: 24874438]', 'Lefamulin (USAN/INN)', 'Lefamulin(BC-3781)', 'Lefamulin(BC-3781)?', 'SCHEMBL19766421', 'GTPL10824', 'DTXSID101027896', 'Acetic acid, 2-[[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester', 'EX-A3600', 'BDBM50019649', 'AKOS040759180', 'HY-16908', 'TS-09691', 'CS-0012945', 'NS00073375', 'D11631', 'Q27253537', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate', '[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate', '62B', 'Lefamulin (acetate)', '1350636-82-6', 'Lefamulin', 'Lefamulin (acetate)', '1350636-82-6']	507.301845	3.866800000000004	both	mcedrug	pluskal_fda_drugs_5005_E21_id
UMJHTFHIQDEGKB-UHFFFAOYSA-N	UMJHTFHIQDEGKB	C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1	C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1	Alibendol	['Alibendol', '26750-81-2', 'cebera', '2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide', '5-allyl-2-hydroxy-N-(2-hydroxyethyl)-3-methoxybenzamide', 'A8CO1VZK2Z', '5-Allyl-N-(2-hydroxyethyl)-3-methoxysalicylamide', 'Benzamide, 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)-', 'DTXSID4046490', 'H 3774', 'NCGC00164629-01', 'H-3774', 'DTXCID2026490', 'Alibendolum', 'Alibendol [INN:DCF]', 'Alibendolum [INN-Latin]', 'EINECS 247-960-9', 'CAS-26750-81-2', 'FC 54', 'UNII-A8CO1VZK2Z', 'BRN 2735959', 'm-Anisamide, 5-allyl-2-hydroxy-N-(2-hydroxyethyl)-', 'EB 1856', 'ALIBENDOL [INN]', 'ALIBENDOL [MI]', 'Hydroxy-2 methoxy-3 allyl-5 N-(beta-hydroxy ethyl)benzamide [French]', 'ALIBENDOL [MART.]', 'ALIBENDOL [WHO-DD]', 'SCHEMBL25070', 'MLS006011147', 'CHEMBL2105999', '2,6-Dimethylbenzoquinone4-oxime', 'CHEBI:135023', 'UMJHTFHIQDEGKB-UHFFFAOYSA-N', 'Benzamide, 5-allyl-2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-', 'HMS3655F03', 'HMS3884I16', 'Hydroxy-2 methoxy-3 allyl-5 N-(beta-hydroxy ethyl)benzamide', 'BCP13543', 'HY-B0326', 'Tox21_112247', '2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(prop-2-en-1-yl)benzamide', 'AC-017', 'MFCD00865165', 's1928', 'AKOS015894906', 'Tox21_112247_1', 'CCG-266974', 'NCGC00164629-02', 'NCGC00164629-03', 'AS-71887', 'SMR002529526', 'NS00028185', 'SW219612-1', 'H11384', 'AB01566848_01', 'Q27273767', 'Alibendol', 'Alibendol', '26750-81-2']	251.115758	-0.18284	both	mcedrug	pluskal_fda_drugs_5005_E21_id
ODUOJXZPIYUATO-UHFFFAOYSA-N	ODUOJXZPIYUATO	CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1	CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1	Racecadotril	['Racecadotril', '81110-73-8', 'Acetorphan', 'Benzyl 2-(3-(acetylthio)-2-benzylpropanamido)acetate', 'Hidrasec', 'Tiorfan', 'Racecadotril [INN]', 'Tiorfix', 'MFCD00865520', 'NSC-759828', 'benzyl (3-(acetylthio)-2-benzylpropanoyl)glycinate', '(+/-)-ACETORPHAN', '76K53XP4TO', 'Racecadotril (INN)', 'benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate', 'Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-,phenylmethyl ester [CAS]', '(S)-Benzyl 2-(3-(acetylthio)-2-benzylpropanamido)acetate', 'S049; Sinorphan', 'SMR000449320', 'CADOTRIL', 'REDOTIL', 'SR-01000759384', 'Racecadotril [INN:BAN]', 'Benzyl 2-[3-(Acetylthio)-2-benzylpropanamido]acetate', 'DTXSID8045513', 'UNII-76K53XP4TO', 'benzyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate', '2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester', '2-{[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino}acetic acid (phenylmethyl) ester', 'Racecadotril; Benzyl [[(2RS)-2-[(acetylsulfanyl)methyl]-3-phenylpropanoyl]amino]acetate', 'Hidrasec (TN)', 'Prestwick_926', 'Tiorfan (TN)', 'ZEDOTT', 'CPD000449320', 'Prestwick0_000626', 'Prestwick1_000626', 'Prestwick2_000626', 'Prestwick3_000626', 'Racecadotril (Acetorphan)', 'RACECADOTRIL [MI]', 'ACETORPHAN [VANDF]', '(+-)-N-(2-((Acetylthio)methyl)-1-oxo-3-phenylpropyl)glycine phenylmethyl ester', 'Glycine, N-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, phenylmethyl ester', 'Glycine, N-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, phenylmethyl ester, (+-)-', 'BSPBio_000592', 'RACECADOTRIL [MART.]', 'MLS000758279', 'MLS001423958', 'MLS006010032', 'RACECADOTRIL [WHO-DD]', 'SCHEMBL373243', 'SPBio_002811', 'BPBio1_000652', 'CHEMBL2103772', 'CHEBI:91508', 'GTPL11654', 'Racecadotril, >=98% (HPLC)', 'Glycine, N-[(2R)-2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, phenylmethyl ester', 'ODUOJXZPIYUATO-UHFFFAOYSA-N', 'HMS1569N14', 'HMS2051K05', 'HMS2090L07', 'HMS2096N14', 'HMS2232F17', 'HMS3370B22', 'HMS3393K05', 'HMS3656C10', 'HMS3713N14', 'HMS3744I15', 'HMS3884F04', 'Pharmakon1600-01502331', 'RACECADOTRIL [EP MONOGRAPH]', 'BCP14746', 'BCP22637', 'Racecadotril for peak identification', 'BDBM50247884', 'NSC759828', 's2503', 'AKOS015894948', 'AB07493', 'AC-1133', 'CCG-100764', 'CCG-213824', 'CS-1127', 'DB11696', 'HS-0029', 'NC00014', 'NSC 759828', '(+-)-N-(alpha-(Mercaptomethyl)hydrocinnamoyl)glycine, benzyl ester, acetate (ester)', 'NCGC00179511-01', 'NCGC00179511-04', 'BR164305', 'HY-17399', 'SY054810', 'Sinorphan;BAY y 7432; BAY-y 7432', 'FT-0602523', 'FT-0700652', 'NS00009279', 'R0103', 'SW197043-4', 'D08464', 'A840045', 'Q416677', 'SR-01000759384-4', 'SR-01000759384-5', 'Benzyl N-[3-(Acetylthio)-2-benzylpropionyl]glycinate', 'BRD-A08187463-001-03-8', 'N-[3-Acetylthio-2-benzylpropanoyl]glycine benzyl ester', 'N-[3-(Acetylthio)-2-benzylpropionyl]glycine Benzyl Ester', 'Racecadotril, European Pharmacopoeia (EP) Reference Standard', '(RS)-BENZYL N-[3-(ACETYLTHIO)-2-BENZYLPROPANOYL]GLYCINATE', 'N-((R,S)-3-ACETYLTHIO-2-BENZYLPROPANOYL)GLYCINE BENZYL ESTER', '(2-ACETYLSULFANYLMETHYL-3-PHENYL-PROPIONYLAMINO)-ACETIC ACID BENZYL ESTER', 'benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]acetate;Racecadotril', 'Racecadotril for peak identification, European Pharmacopoeia (EP) Reference Standard', '(+/-)-N-(.ALPHA.-(MERCAPTOMETHYL)HYDROCINNAMOYL)GLYCINE, BENZYL ESTER, ACETATE (ESTER)', 'Racecadotril', 'Racecadotril', '81110-73-8']	385.134779	2.875180000000001	positive	mcedrug	pluskal_fda_drugs_5005_E21_id
YBHILYKTIRIUTE-UHFFFAOYSA-N	YBHILYKTIRIUTE	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	berberine	['berberine', '2086-83-1', 'Umbellatine', 'Berberin', 'Berbericine', 'Majarine', 'Thalsine', 'Umbellatin', 'Berberone', '0I8Y3P32UF', 'CHEBI:16118', 'EINECS 218-229-1', 'BRN 3570374', 'UNII-0I8Y3P32UF', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'DTXSID9043857', '9,10-Dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetrahydroberbinium', 'Berberal', '9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', '16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene', 'BERBERINE (MART.)', 'BERBERINE [MART.]', 'BERBINIUM, 7,8,13,13a-TETRAHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-', 'inverted exclamation markY97%', 'Berberine hydrogen sulfate', 'CHEMBL12089', '5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', '9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium', '5,6-DIHYDRO-9,10-DIMETHOXY-1,3-BENZODIOXOLO(5,6-A)BENZO(G)QUINOLIZINIUM', '5,6-DIHYDRO-9,10-DIMETHOXYBENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZINIUM', '9,10-DIMETHOXY-5,6-DIHYDRO(1,3)DIOXOLO(4,5-G)ISOQUINO(3,2-A)ISOQUINOLIN-7-IUM', 'GNF-PF-4545', 'BER', 'NSC646666', 'NCGC00016526-02', 'NCGC00016526-07', 'CAS-633-65-8', 'Berbinium', 'berberine dimer', 'Coptis rhizome', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenebis(oxy))berbinium', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium', 'C20H18NO4', 'Umbellatine (6CI)', 'Spectrum_001110', 'ST055798', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, chloride', 'BERBERINE [MI]', 'Prestwick0_000586', 'Prestwick1_000586', 'Prestwick2_000586', 'Prestwick3_000586', 'Spectrum2_000894', 'Spectrum3_000618', 'Spectrum4_000785', 'Spectrum5_001458', 'BERBERINE [VANDF]', 'UPCMLD-DP032', 'NCIMech_000354', 'BERBERINE [WHO-DD]', 'SCHEMBL25632', 'BSPBio_000432', 'BSPBio_002156', 'KBioGR_001230', 'KBioSS_001590', 'cid_12456', 'DivK1c_000265', 'SPBio_000708', 'SPBio_002651', 'BPBio1_000476', 'CHEMBL295124', 'MEGxp0_001923', 'DTXCID7023857', 'UPCMLD-DP032:001', 'ACon1_001957', 'BCBcMAP01_000112', 'GTPL11353', 'KBio1_000265', 'KBio2_001590', 'KBio2_004158', 'KBio2_006726', 'KBio3_001656', 'NINDS_000265', 'YBHILYKTIRIUTE-UHFFFAOYSA-N', '34MD1011DM', 'HMS3561D13', 'HY-N0716', 'AC-117', 'BDBM50203126', 'CCG-35898', 'MFCD01175817', 's9046', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)berbinium', 'AKOS002141363', 'DB04115', 'SDCCGMLS-0066718.P001', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', 'IDI1_000265', 'SMP1_000298', 'NCGC00016526-01', 'NCGC00016526-03', 'NCGC00016526-04', 'NCGC00016526-05', 'NCGC00016526-06', 'NCGC00016526-08', 'NCGC00016526-11', 'NCGC00016526-13', 'NCGC00091896-03', 'NCI60_001050', 'NCI60_001224', 'NCI60_004319', 'SY232626', 'SBI-0051613.P002', 'BERBERINE (CONSTITUENT OF GOLDENSEAL)', 'CS-0009734', 'FT-0603587', 'NS00009669', 'C00757', 'A904183', 'Q176525', 'BERBERINE (CONSTITUENT OF GOLDENSEAL) [DSC]', 'Q-200701', 'Q-200702', 'SR-01000711827-5', 'BRD-K14796088-003-06-0', 'BRD-K14796088-003-17-7', 'Benzylpenicillin benzathine, Antibiotic for Culture Media Use Only', '5,6-dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-', '3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrido[2,1-a]isoquinolin-5-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium', '9,10-Dimethoxy-5,6-dihydro-7lambda~5~-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy- (9CI)', '16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium chloride', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium; chloride', 'InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+', 'Berberine (chloride hydrate)', '68030-18-2', 'berberine', 'Berberine (chloride hydrate)', '68030-18-2']	336.123034	0.38351	positive	mcedrug	pluskal_fda_drugs_5005_E21_id
KGFYHTZWPPHNLQ-AWEZNQCLSA-N	KGFYHTZWPPHNLQ	O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1	O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1	Rivaroxaban	['Rivaroxaban', '366789-02-8', 'Xarelto', 'BAY 59-7939', '(S)-5-Chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2-carboxamide', 'BAY59-7939', 'UNII-9NDF7JZ4M3', '9NDF7JZ4M3', 'CHEBI:68579', 'HSDB 8149', '5-Chloro-N-({(5s)-2-Oxo-3-[4-(3-Oxomorpholin-4-Yl)phenyl]-1,3-Oxazolidin-5-Yl}methyl)thiophene-2-Carboxamide', 'BAY-59-7939', 'JNJ39039039', 'JNJ-39039039', '5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide', 'DTXSID3057723', 'RIVAROXABAN (MART.)', 'RIVAROXABAN [MART.]', 'RIVAROXABAN (USP-RS)', 'RIVAROXABAN [USP-RS]', 'RIVAROXABAN (EP MONOGRAPH)', 'RIVAROXABAN [EP MONOGRAPH]', 'Rivaroxaban (Xarelto)', '2-Thiophenecarboxamide, 5-chloro-N-(((5S)-2-oxo-3-(4-(3-oxo-4-morpholinyl)phenyl)-5-oxazolidinyl)methyl)-', '5-Chloro-N-(((5S)-2-oxo-3-(4-(3-oxomorpholin-4-yl)phenyl)-1,3-oxazolidin-5-yl)methyl)thiophene-2-carboxamide', '5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide', 'Xarelto (TN)', 'Rivaroxaban [INN]', 'DTXCID4031512', 'rivaroxabanum', 'RIV', 'Rivaroxaban [USAN:INN:BAN:JAN]', 'Rivaroxaban- Bio-X', 'RIVAROXABAN [MI]', 'RIVAROXABAN [JAN]', 'RIVAROXABAN [USAN]', 'RIVAROXABAN [VANDF]', 'SCHEMBL3914', 'RIVAROXABAN [WHO-DD]', 'MLS006010027', 'Rivaroxaban (JAN/USAN/INN)', 'RIVAROXABAN [EMA EPAR]', 'BDBM7840', 'CHEMBL198362', 'GTPL6388', 'AMY1799', 'B01AF01', 'EX-A206', 'RIVAROXABAN [ORANGE BOOK]', '2w26', 'KGFYHTZWPPHNLQ-AWEZNQCLSA-N', 'Rivaroxaban,Xarelto,BAY 59-7939', 'MFCD11974010', 'AKOS005145918', 'CCG-212899', 'CS-0555', 'DB06228', 'NCGC00262945-10', 'NCGC00379033-04', 'BR164355', 'HY-50903', 'SMR002529611', 'D07086', 'AB01563270_01', 'EN300-6733490', 'US8822458, 44', 'US8822458, 97', 'Q420262', 'SR-01000944189', 'Q-102503', 'SR-01000944189-1', 'BRD-K37130656-001-01-2', 'Z1741977097', '(S)-5-Chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)-oxazolidin-5-yl)methyl)thiophene-2-carboxamide', '1429742-50-6', '5-Chlor-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophenecarboxamide', '5-chloro-n-({(5s)-2-oxo-3-[4-(3-oxo-4-morpholinyl) phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophenecarboxamide', '5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}-methyl)-2-thiophenecarboxamide', '5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophencarboxamide', '5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophene-carboxamide', '5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophenecarboxamide', '5-chloro-N-({(5s)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl} methyl)thiophene-2-carboxamide', '5-CHLORO-N-[[(5S)-2-OXO-3-[4-(3-OXO-4-MORPHOLINYL)PHENYL]-5-OXAZOLIDINYL]METHYL]-2-THIOPHENECARBOXAMIDE', '5-CHLORO-N-[[(S)-3-(4-(3-OXOMORPHOLIN-4-YL)PHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]METHYL]-THIOPHENE-2-CARBOXAMIDE', '5-Chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]oxazolidin-5-yl]methyl}thiophene-2-carboxamide', 'Rivaroxaban', 'Rivaroxaban', '366789-02-8']	435.065569	1.7039700000000002	both	mcedrug	pluskal_fda_drugs_5005_E21_id
OPXLLQIJSORQAM-UHFFFAOYSA-N	OPXLLQIJSORQAM	COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1	COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1	mebendazole	['mebendazole', '31431-39-7', 'Vermox', 'Pantelmin', 'Telmin', 'Mebenvet', 'Ovitelmin', 'Vermicidin', 'Vermirax', 'Mebenoazole', 'Mebutar', 'MBDZ', 'Bantenol', 'Besantin', 'Verpanyl', 'Lomper', 'Noverme', 'Mebendazolum', 'Mebendazol', 'Methyl (5-benzoyl-1H-benzo[d]imidazol-2-yl)carbamate', 'Versid', 'Mebex', '5-Benzoyl-2-benzimidazolecarbamic acid methyl ester', 'Methyl 5-benzoyl-2-benzimidazolecarbamate', 'Zhihuanqing', 'Carbamic acid, (5-benzoyl-1H-benzimidazol-2-yl)-, methyl ester', 'Emverm', 'R 17,635', 'Methyl 5-benzoyl-2-benzimidazolylcarbamate', 'CCRIS 4479', 'R 17635', 'methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate', 'Mebendazol [INN-Spanish]', 'Mebendazolum [INN-Latin]', 'Methyl 5-benzoyl benzimidazole-2-carbamate', '(5-Benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester', 'MFCD00057872', 'NSC 184849', 'methyl N-(6-benzoyl-1H-1,3-benzodiazol-2-yl)carbamate', 'HSDB 3232', 'methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate', 'Methyl N-(5-benzoyl-1H-benzimidazol-2-yl)carbamate', 'EINECS 250-635-4', 'NSC-184849', 'UNII-81G6I5V05I', 'CHEBI:6704', 'DTXSID4040682', 'N-2 (5-Benzoyl-benzimidazole) carbamate de methyle', '2-Benzimidazolecarbamic acid, 5-benzoyl-, methyl ester', 'N-(Benzoyl-5, benzimidazolyl)-2, carbamate de methyle', '81G6I5V05I', 'NSC184849', 'Sufil', 'CHEMBL685', 'R-17635', 'DTXCID2020682', 'Carbamic acid, N-(5-benzoylbenzimidazol-2-yl)-, methyl ester', 'Methyl 6-benzoyl-1H-benzimidazol-2-ylcarbamate', '5-Benzoyl-2-benzimidazolecarbamic acid, methyl ester', 'MMV003152', 'Mebendazole [USAN:USP:INN:BAN:JAN]', 'NCGC00016806-01', '(5-Benzoyl-1H-benzimidazol-2-yl)carbamic acid methyl ester', 'CAS-31431-39-7', 'Equivurm Plus', 'Mebendazol (INN-Spanish)', 'Mebendazolum (INN-Latin)', 'MEBENDAZOLE (MART.)', 'MEBENDAZOLE [MART.]', 'MEBENDAZOLE (USP-RS)', 'MEBENDAZOLE [USP-RS]', 'C16H13N3O3', 'Vermox (TN)', 'MEBENDAZOLE (EP MONOGRAPH)', 'MEBENDAZOLE (USP IMPURITY)', 'MEBENDAZOLE [EP MONOGRAPH]', 'MEBENDAZOLE [USP IMPURITY]', 'MEBENDAZOLE (USP MONOGRAPH)', 'MEBENDAZOLE [USP MONOGRAPH]', 'Mebendazole (USAN:USP:INN:BAN:JAN)', 'SMR000036734', 'SR-01000003109', 'Methyl N-(5-benzoyl-2-benzimidazolyl)carbamate', 'mebendazolo', 'Mebatreat', 'Mebendazole (JAN/USP/INN)', 'Equivurmp Plus', 'Equivrm Plus', 'Telmintic Powder', 'N-2 (5-Benzoyl-benzimidazole) carbamate de methyle [French]', 'Mebendazole,(S)', 'N-(Benzoyl-5, benzimidazolyl)-2, carbamate de methyle [French]', 'V95', 'Prestwick_310', 'Telmin Equine Wormer', 'Mebendazole; 4030', 'Telmin Syringe Formula', 'methyl [5-(phenylcarbonyl)-1H-benzimidazol-2-yl]carbamate', 'Spectrum_001298', 'CPD000036734', 'Prestwick0_000217', 'Prestwick1_000217', 'Prestwick2_000217', 'Prestwick3_000217', 'Spectrum2_001401', 'Spectrum3_001439', 'Spectrum4_000416', 'Spectrum5_001381', 'MEBENDAZOLE [INN]', 'MEBENDAZOLE [JAN]', 'MEBENDAZOLE [HSDB]', 'MEBENDAZOLE [USAN]', 'Probes1_000013', 'Probes2_000149', 'MEBENDAZOLE [VANDF]', 'Cambridge id 5250893', 'Methyl [5-(Benzoyl)benzimidazol-2-yl]carbamate', 'TimTec1_000869', 'Oprea1_278237', 'Oprea1_768530', 'SCHEMBL15860', 'BSPBio_000233', 'BSPBio_003178', 'CBDivE_010559', 'KBioGR_000712', 'KBioSS_001778', 'MEBENDAZOLE [WHO-DD]', 'MEBENDAZOLE [WHO-IP]', 'MLS000028491', 'MLS006011879', 'BIDD:GT0087', 'DivK1c_000751', 'MEBENDAZOLUM [WHO-IP]', 'SPECTRUM1501110', 'SPBio_001442', 'SPBio_002154', 'BPBio1_000257', 'methyl N-[6-(benzoyl)-1H-benzimidazol-2-yl]carbamate', 'MEBENDAZOLE [GREEN BOOK]', 'HMS502F13', 'KBio1_000751', 'KBio2_001778', 'KBio2_004346', 'KBio2_006914', 'KBio3_002398', 'MEBENDAZOLE [ORANGE BOOK]', 'P02CA01', 'Mebendazole for system suitability', 'NINDS_000751', 'OPXLLQIJSORQAM-UHFFFAOYSA-N', '2-Benzimidazolecarbamic acid, 5-benzoyl-, methyl ester (8CI)', 'HMS1536H11', 'HMS1568L15', 'HMS1921F03', 'HMS2090B03', 'HMS2092B15', 'HMS2095L15', 'HMS3259B11', 'HMS3604N11', 'HMS3712L15', 'Pharmakon1600-01501110', 'Tox21_110620', 'BDBM50180753', 'CCG-39628', 'NSC757838', 's4610', 'AKOS000539066', 'AKOS015896232', 'Carbamic acid, (5-benzoyl-1H-benzimidazol-2-yl)-, methyl ester (9CI)', 'Tox21_110620_1', 'CS-3974', 'DB00643', 'NC00639', 'NSC-757838', 'IDI1_000751', 'NCGC00016806-02', 'NCGC00016806-03', 'NCGC00016806-04', 'NCGC00016806-05', 'NCGC00016806-06', 'NCGC00016806-07', 'NCGC00016806-08', 'NCGC00016806-09', 'NCGC00016806-10', 'NCGC00016806-12', 'NCGC00016806-13', 'NCGC00021698-03', 'NCGC00021698-04', 'NCGC00021698-05', 'NCGC00021698-06', 'NCGC00021698-07', 'AC-12064', 'AS-12272', 'HY-17595', 'SY051142', 'SBI-0051641.P002', 'AB00052203', 'FT-0628179', 'FT-0628180', 'M2273', 'NS00008616', 'EN300-50844', 'D00368', 'D70118', '5-Benzoyl-2-benzimidazolylcarbamicacidmethylester', 'AB00052203-09', 'AB00052203_10', 'Mebendazole, VETRANAL(TM), analytical standard', 'A820852', 'AG-205/04588045', 'Mebendazole, analytical standard, >=98% (HPLC)', 'Methyl (6-benzoyl-1H-benzimidazol-2-yl)carbamate', 'Q422194', 'methyl 5-benzoyl-1H-benzo[d]imidazol-2-ylcarbamate', 'SR-01000003109-2', 'SR-01000003109-3', 'W-106901', 'BRD-K77987382-001-01-7', 'BRD-K77987382-001-06-6', 'BRD-K77987382-001-08-2', 'SR-01000003109-10', 'Z234895185', '5-Benzoyl-1H-benzimidazol-2-yl carbamic acid methyl ester;', 'Mebendazole, European Pharmacopoeia (EP) Reference Standard', 'Mebendazole, United States Pharmacopeia (USP) Reference Standard', 'Mebendazole for system suitability, European Pharmacopoeia (EP) Reference Standard', 'mebendazole', 'Mebendazole', '31431-39-7']	295.095691	2.05375	both	mcedrug	pluskal_fda_drugs_5005_E21_id
FZHXIRIBWMQPQF-SLPGGIOYSA-N	FZHXIRIBWMQPQF	NC(C=O)C(O)C(O)C(O)CO	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal	['(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal', 'aldehydo-D-glucosamine', '2-amino-2-deoxy-aldehydo-D-glucose', '35110-26-0', 'GLUCOSAMINE [MI]', 'GLUCOSAMINE [INN]', 'GLUCOSAMINE [HSDB]', 'GLUCOSAMINE [INCI]', 'GLUCOSAMINE [USAN]', 'GLUCOSAMINE [VANDF]', 'SCHEMBL3264', 'GLUCOSAMINE [WHO-DD]', 'CHEBI:20993', '(2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxy-hexanal', 'FZHXIRIBWMQPQF-SLPGGIOYSA-N', 'HY-B1125', 'D-Glucopyranose, 2-amino-2-deoxy-', 's6400', 'AKOS006277059', 'CS-4722', 'AS-75582', 'GLUCOPYRANOSE, 2-AMINO-2-DEOXY-, D-', 'EN300-157415', 'Glucosamine (hydrochloride)', '66-84-2', '(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal', 'Glucosamine (hydrochloride)', '66-84-2']	179.079373	-3.4123999999999994	positive	mcedrug	pluskal_fda_drugs_5005_E21_id
KXNPVXPOPUZYGB-IOVMHBDKSA-N	KXNPVXPOPUZYGB	CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1	CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	argatroban	['argatroban', '74863-84-6', 'Argatroban anhydrous', 'MCI-9038', 'MD-805', 'Argipidine', '(2R,4R)-1-((2S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid', 'GN-1600', 'Argatroban Injection', 'CHEMBL1166', 'OCY3U280Y3', '(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid', '74863-84-6 (anhydrous)', 'DK-7419', 'Argatroban In Sodium Chloride', 'Argatroban [INN:JAN]', 'Argatrobanum', 'Argatrobanum [Latin]', '2-Piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-', '(2R,4R)-1-[(2S)-5-[(Aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic Acid', '121785-71-5', '(2R,4R)-4-methyl-1-(((3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonyl)-L-arginyl)piperidine-2-carboxylic acid', 'SMR000466348', 'SR-05000001529', 'DTXSID7046467', 'UNII-OCY3U280Y3', '(2R,4R)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid', '(2R,4R)-1-((2S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methy', 'ARGATROBAN [MI]', 'ARGATROBAN [INN]', 'ARGATROBAN [WHO-DD]', '(2R,4R)-4-Methyl-1-((S)-N(sup 2)-(((RS)-1,2,3,4-tetrahydro-3-methyl-8-quinolyl)sulfonyl)arginyl)pipecolic acid', '(2R,4R)-4-Methyl-1-[N-[(3-methyl-1,2,3,4-tetrahydro-8-quinolinyl)sulfonyl]-L-arginyl]-2-piperidinecarboxylic acid', 'MLS000759461', 'MLS001424093', 'MLS006010033', 'GTPL6385', 'SCHEMBL1145308', 'SCHEMBL20567702', 'CHEBI:94385', 'HSDB 8488', 'KXNPVXPOPUZYGB-IOVMHBDKSA-N', 'HMS2051N07', 'HMS2090L12', 'HMS3713D22', 'BCP06831', 'EX-A4276', 'HY-B0375', 'BDBM50038001', 's2069', 'AKOS015919612', 'CCG-100933', 'CCG-207885', 'DB00278', 'NC00183', 'NCGC00166413-01', 'NCGC00166413-03', '(2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid', '2-Piperidinecarboxylic acid, 1-((2S)-5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, (2R,4R)-', 'AS-14191', 'SMR004624627', 'C72625', 'AB00639932-04', 'AB01275532-01', 'AB01275532_02', 'EN300-19767223', 'SR-01000759392', 'J-500992', 'J-500996', 'SR-01000759392-4', 'SR-05000001529-1', 'SR-05000001529-2', 'BRD-A48261811-001-08-1', 'Q27074501', '-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid', '(2R,4R)-1-((2S)-5-guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline', '(2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid', '(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylic acid', '(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-pipe ridine-2-carboxylic acid', '(2R,4R)-1-[(2S)-5-(DIAMINOMETHYLIDENEAMINO)-2-[[(3R)-3-METHYL-1,2,3,4-TETRAHYDROQUINOLIN-8-YL]SULFONYLAMINO]PENTANOYL]-4-METHYL-PIPERIDINE-2-CARBOXYLIC ACID', '(2R,4R)-1-[(2S)-5-guanidino-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4R)-1-[(S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2R,4R)-4-METHYL-1-(N (SUP 2)-((1,2,3,4-TETRAHYDRO-3-METHYL-8-QUINOLYL)SULFONYL)-L-ARGINYL)PIPECOLIC ACID', '(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(2S,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '(S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[(2R,3S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid', '1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid (Argatroban)', '2-PIPERIDINECARBOXYLIC ACID, 1-((2S)-5-((AMINOIMINOMETHYL)AMINO)-1-OXO-2-(((1,2,3,4-TETRAHYDRO-3-METHYL-8-QUINOLINYL)SULFONYL)AMINO)PENTYL)-4-METHYL-, (2R,4R)- ANHYDROUS', 'Argatroban (monohydrate)', '141396-28-3', 'argatroban', 'Argatroban (monohydrate)', '141396-28-3']	508.246789	0.1595700000000037	both	mcedrug	pluskal_fda_drugs_5005_E22_id
AYDXAULLCROVIT-UHFFFAOYSA-N	AYDXAULLCROVIT	CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1	CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1	Indobufen	['Indobufen', '63610-08-2', 'Ibustrin', 'Indobufen [INN]', 'K-3920', '2-(4-(1-oxoisoindolin-2-yl)phenyl)butanoic acid', 'DTXSID7057789', '6T9949G4LZ', 'Indobufen (INN)', 'Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-', '(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid', 'Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-.alpha.-ethyl-', 'K-2930', 'Indobufene', 'Indobufenum', 'K 3920', 'Indobufene [INN-French]', 'Indobufenum [INN-Latin]', '2-(4-(1-Oxo-2-isoindolinyl)phenyl)butyric acid', '(+/-)-2-[p-(1-oxo-2-isoindolinyl)phenyl]butyric acid', '2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid', 'UNII-6T9949G4LZ', '(+/-)-2-(P-(1-OXO-2-ISOINDOLINYL)PHENYL)BUTYRIC ACID', 'EINECS 264-364-4', '(+/-)-Indobufen', 'Enamine_001568', 'INDOBUFEN [MI]', 'INDOBUFEN [MART.]', 'INDOBUFEN [WHO-DD]', 'Oprea1_118499', 'SCHEMBL140517', '(+-)-2-(4-(1-Oxo-2-isoindolinyl)phenyl)buttersaeure', 'CHEMBL1765292', 'DTXCID8031578', '1-Oxo-2-(p-((alpha-ethyl)carboxymethyl)phenyl)isoindoline', 'CHEBI:135239', '(+-)-2-(4-(1,3-Dihydro-1-oxo-2-isoindolyl)buttersaeure', 'HMS1398H06', 'AMY33419', 'BCP04485', 'Tox21_113871', 'AC-672', 'MFCD00572250', 's5019', '4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-benzeneacetic acid', 'AKOS015917718', 'CCG-267421', 'DB12545', 'KS-5220', 'SB66092', 'NCGC00253758-01', 'HY-18763', 'CAS-63610-08-2', 'CS-0014291', 'FT-0616451', 'D07141', 'D70894', 'A851741', 'EN300-18215281', 'J-521529', 'Q3798322', 'Z56804486', '(+-)-2-(p-(1-Oxo-2-isoindolinyl)phenyl)butyric acid', '2-(4-(1-CARBOXYPROPYL)PHENYL)-1-ISOINDOLINONE', 'Butyric acid, 2-(p-(1-oxo-2-isoindolinyl)phenyl)-, (+-)-', '1-OXO-2-(P-((.ALPHA.-ETHYL)CARBOXYMETHYL)PHENYL)ISOINDOLINE', '2-[4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]butanoic acid', '4-(1,3-Dihydro-1-oxo-(2H)-isoindol-2-yl)-alpha-ethylbenzeneacetic acid', '4-(1,3-DIHYDRO-1-OXO-2H-ISOINDOL-2-YL)-.ALPHA.-ETHYLBENZENEACETIC ACID', 'Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-, (+-)-', 'BENZENEACETIC ACID, 4-(1,3-DIHYDRO-1-OXO-2H-ISOINDOL-2-YL)-.ALPHA.-ETHYL-, (+/-)-', 'Indobufen', 'Indobufen', '63610-08-2']	295.120843	2.880460000000001	positive	mcedrug	pluskal_fda_drugs_5005_E22_id
CXOFVDLJLONNDW-UHFFFAOYSA-N	CXOFVDLJLONNDW	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	phenytoin	"['phenytoin', '5,5-DIPHENYLHYDANTOIN', '57-41-0', 'Diphenylhydantoin', 'Dilantin', '5,5-diphenylimidazolidine-2,4-dione', 'Phenytoine', 'Zentropil', 'Epamin', 'Lepitoin', 'Dihydantoin', 'Aleviatin', 'Dilabid', 'Diphantoin', 'Diphenylan', 'Diphedan', 'Fenylepsin', 'Phentytoin', 'Sodanton', 'Difenin', 'Dihycon', 'Lehydan', 'Diphenylhydatanoin', 'Dantoinal', 'Di-Hydan', 'Dilantine', 'Dillantin', 'Diphenine', 'Diphentyn', 'Ditoinate', 'Elepsindon', 'Epilantin', 'Fenitoina', 'Fenytoine', 'Hidantilo', 'Hidantina', 'Hidantomin', 'Hydantoinal', 'Kessodanten', 'Phanantin', 'Phanatine', 'Phenatoine', 'Sodantoin', 'Sylantoic', 'Thilophenyl', 'Zentronal', 'Auranile', 'Dantinal', 'Dantoine', 'Difetoin', 'Difhydan', 'Dintoin', 'Dintoina', 'Diphedal', 'Diphenin', 'Enkelfel', 'Epifenyl', 'Epihydan', 'Fentoin', 'Hidantal', 'Hydantal', 'Idantoil', 'Idantoin', 'Labopal', 'Phentoin', 'Ritmenal', 'Saceril', 'Sanepil', 'Silantin', 'Solantin', 'Danten', 'Denyl', 'Epelin', 'Epinat', 'Epised', 'Eptal', 'Hidan', 'Lepsin', 'Oxylan', 'Ekko', 'Ictalis simple', 'Toin unicelles', 'Dilantin acid', 'Dantoinal klinos', 'Om-Hydantoine', 'Di-Phetine', 'Epdantoine simple', 'Hidantina vitoria', 'Gerot-epilan-D', 'Epilan-D', 'Neosidantoina', 'Comitoina', 'Hidantina senosian', 'Hydantol', 'Minetoin', 'Novantoina', 'Causoin', 'Convul', 'Di-Lan', 'Ekko capsules', 'Neos-Hidantoina', '2,4-Imidazolidinedione, 5,5-diphenyl-', 'Om hidantoina simple', 'TOIN', 'Phenhydanin', 'Phenytex', 'Phenytoinum', 'Sinergina', 'Sodanthon', 'Iphenylhydantoin', 'Phenytoin-Gerot', 'Difenilhidantoina', 'Fenytoin Dak', 'Didan TDC 250', 'Dilantin-125', 'Epdantoin Simple', 'Phenytoin AWD', 'Epilan D', '5,5-Diphenyl-2,4-imidazolidinedione', 'Diphenat', 'Hindatal', 'Hydantin', 'Epanutin', 'Fenitoina [INN-Spanish]', 'Phenytoine [INN-French]', 'Phenytoinum [INN-Latin]', 'Difenilhidantoina [Spanish]', 'Diphenylhydantoine [French]', '5,5-Dwufenylohydantoina', 'Antisacer', 'Fenantoin Mn Pharma', 'Diphenylhydantoine', 'Di-Lan (VAN)', 'PHENYTOIN SODIUM', 'Diphenylhydantoin (VAN)', 'Diphentoin', 'DILANTIN-30', 'Solantoin', 'Solantyl', 'Eptoin', 'DPH (VAN)', '5,5-diphenyl hydantoin', '5,5-Diphenylimidazolidin-2,4-dione', '5,5-Diphenyl-imidazolidine-2,4-dione', '5,5-Diphenylhydantoin (IUPAC)', '5,5-Dwufenylohydantoina [Polish]', 'Hydantoin, 5,5-diphenyl-', 'CCRIS 515', 'CHEBI:8107', 'NCI-C55765', '5,5-Diphenylhydantoin (phenytoin)', 'AI3-52498', 'NSC-8722', 'Dilantin (TN)', 'Novophenytoin', 'MFCD00005264', 'MLS000069789', 'Citrulliamon', 'DTXSID8020541', 'Phenitoin', '5,5-diphenyltetrahydro-1H-2,4-imidazoledione', 'Fenidantoin s', 'NSC8722', 'SM-88 COMPONENT PHENYTOIN', '6158TKW0C5', 'Epasmir 5', 'NCGC00021139-03', 'SMR000059026', 'Fenidantoin ""s""', '5,5-DIPHENYLHYDANTOIN-D5 98 ATOM % D', 'DTXCID60541', 'Epasmir ""5""', 'Didan-tdc-250', 'CAS-57-41-0', 'phenytoin (PHN)', 'component of Mebroin', ""fenidantoin ''s''"", ""epasmir ''5''"", 'NSC 8722', 'EINECS 200-328-6', 'UNII-6158TKW0C5', 'SR-01000075211', 'IFLab1_000214', ""Fenidantoin 's'"", 'HSDB 3160', 'Episar (Salt/Mix)', ""Epasmir '5'"", 'Aladdin (Salt/Mix)', 'Alepsin (Salt/Mix)', 'Epsolin (Salt/Mix)', 'Phenytoin (Lepitoin)', 'Tacosal (Salt/Mix)', 'Phenytoin [USAN:USP:INN:BAN:JAN]', 'Antisacer (Salt/Mix)', 'Epdantoin (Salt/Mix)', 'Epileptin (Salt/Mix)', 'Hydantoin,5-diphenyl-', 'Spectrum_001105', 'Fenigramon (Salt/Mix)', 'Citrullamon (Salt/Mix)', 'Opera_ID_394', 'PHENYTOIN [INN]', 'PHENYTOIN [JAN]', '2, 5,5-diphenyl-', 'PHENYTOIN [MI]', 'CHEMBL16', 'PHENYTOIN [HSDB]', 'PHENYTOIN [IARC]', 'PHENYTOIN [USAN]', 'Spectrum2_001281', 'Spectrum3_000890', 'Spectrum4_000984', 'Spectrum5_001369', 'Lopac-D-4007', 'PHENYTOIN [VANDF]', 'Epitope ID:117723', 'PHENYTOIN [MART.]', 'D 4007', 'PHENYTOIN [USP-RS]', 'PHENYTOIN [WHO-DD]', 'PHENYTOIN [WHO-IP]', 'SCHEMBL3440', 'BIDD:PXR0090', 'Lopac0_000329', 'Lopac0_000378', 'Oprea1_373280', 'BSPBio_001437', 'KBioGR_001387', 'KBioSS_001585', 'MLS001074087', 'MLS002454401', 'BIDD:GT0625', 'DivK1c_000507', 'Soluble phenytoin (Salt/Mix)', 'SPBio_001281', 'Phenytoin (JP17/USP/INN)', 'Phenytoin, 1mg/ml in Methanol', 'GTPL2624', 'PHENYTOIN [ORANGE BOOK]', 'PHENYTOIN [EP MONOGRAPH]', 'PHENYTOIN [USP IMPURITY]', 'KBio1_000507', 'KBio2_001585', 'KBio2_004153', 'KBio2_006721', 'KBio3_001780', 'PHENYTOIN [USP MONOGRAPH]', 'WLN: T5MVMV EHJ ER& ER', '5,5-Diphenylhydantoin, >=99%', 'NINDS_000507', 'Phenytoin 1.0 mg/ml in Methanol', 'HMS1412J16', 'HMS1694O05', 'HMS1791H19', 'HMS1989H19', 'HMS2089E11', 'HMS2236J06', 'HMS3261K17', 'HMS3402H19', 'HMS3657O03', 'PHENYTOINUM [WHO-IP LATIN]', 'BCP05960', 'HY-B0448', 'Hydantoin, 5,5-diphenyl- (8CI)', 'Tox21_110861', 'Tox21_202299', 'Tox21_300281', 'Tox21_500378', 'AC-376', 'BDBM50003655', 'BDBM50101816', 's2525', 'AKOS000416887', 'AKOS003245432', 'Tox21_110861_1', 'CCG-104011', 'CCG-221682', 'DB00252', 'LP00378', 'Phenytoin 1000 microg/mL in Methanol', '5,5-di(phenyl)imidazolidine-2,4-dione', 'IDI1_000507', 'IDI1_008433', 'NCGC00015342-01', 'NCGC00015342-02', 'NCGC00015342-03', 'NCGC00015342-04', 'NCGC00015342-05', 'NCGC00015342-06', 'NCGC00015342-07', 'NCGC00015342-08', 'NCGC00015342-09', 'NCGC00015342-10', 'NCGC00015342-11', 'NCGC00015342-12', 'NCGC00021139-01', 'NCGC00021139-02', 'NCGC00021139-04', 'NCGC00021139-05', 'NCGC00021139-06', 'NCGC00021139-07', 'NCGC00021139-08', 'NCGC00021139-09', 'NCGC00021139-10', 'NCGC00021139-11', 'NCGC00091492-01', 'NCGC00091492-02', 'NCGC00091492-03', 'NCGC00091492-04', 'NCGC00091492-05', 'NCGC00093810-01', 'NCGC00093810-02', 'NCGC00254135-01', 'NCGC00259848-01', 'NCGC00261063-01', '5,5-?Diphenyl-?2,4-?imidazolidinedione', '5,5-Diphenyl-1H-imidazolidine-2,4-dione', 'D0894', 'EU-0100378', 'FT-0667653', 'FT-0699999', 'NS00010290', 'SW203757-2', 'EN300-16818', '5,5-diphenylimidazolidine-2,4-dione;Phenytoin', 'C07443', 'D00512', 'E76094', '2,4-Imidazolidinedione, 5,5-diphenyl- (9CI)', 'AB00374253-10', 'AB00374253-11', 'AB00374253_13', 'A831435', 'Q410400', 'SR-01000003141', 'SR-01000003141-8', 'SR-01000075211-2', 'W-105468', 'BRD-K55930204-001-02-7', 'BRD-K55930204-236-11-0', 'Z56786458', 'F0020-1370', 'Phenytoin, European Pharmacopoeia (EP) Reference Standard', 'Phenytoin, United States Pharmacopeia (USP) Reference Standard', 'Phenytoin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Phenytoin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19', 'phenytoin', 'Phenytoin', '57-41-0']"	252.089878	1.66018	missing	mcedrug	pluskal_fda_drugs_5005_E22_id
QWCRAEMEVRGPNT-UHFFFAOYSA-N	QWCRAEMEVRGPNT	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	buspirone	['buspirone', '36505-84-7', 'Ansial', 'Buspironum', 'Buspirona', 'Buspironum [INN-Latin]', 'Buspirona [INN-Spanish]', 'Gen-Buspirone', 'buspin', 'Buspirone free base', '8-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)-8-azaspiro[4.5]decane-7,9-dione', '8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione', 'UNII-TK65WKS8HL', 'TK65WKS8HL', 'EINECS 253-072-2', 'Buspirone (INN)', '8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione', 'BRN 0964904', 'CHEBI:3223', 'DTXSID2022707', 'BCI-024', 'CHEMBL49', '8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione', '8-Azaspiro(4.5)decane-7,9-dione, 8-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-', '8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-', 'DTXCID402707', '8-Azaspiro(4,5)decane-7,9-dione, 8-(4-(4-(2-pyrimidinyl)piperizinyl)butyl)-', '8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione', 'NCGC00015162-04', 'BUSPIRONE [INN]', 'Buspironum (INN-Latin)', 'Buspirona (INN-Spanish)', 'Buspirone [INN:BAN]', '116753-41-4', 'Buspirone-MDTS', '8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione', '8-Azaspiro[4.5]decane-7,9-dione,8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-', 'CAS-36505-84-7', 'Gen-Buspirone (TN)', 'Buspiron', '8-(4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl)-8-azaspiro(4.5)decane-7,9-dione', '8-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-8-azaspiro[4.5]decane-7,9-dione', 'Buspirone; 8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]- (9CI)', 'N-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-1-cyclopentanediacetamide', 'Spectrum_001756', 'Tocris-0962', 'BUSPIRONE [MI]', 'Prestwick0_000369', 'Prestwick1_000369', 'Prestwick2_000369', 'Prestwick3_000369', 'BUSPIRONE [VANDF]', 'Lopac-B-7148', 'Biomol-NT_000108', 'GTPL36', 'BUSPIRONE [WHO-DD]', 'BUSPIRONEHYDROCHLORIDE', 'Lopac0_000223', 'SCHEMBL16398', 'BSPBio_000497', 'KBioSS_002236', 'BIDD:GT0519', 'DivK1c_000921', 'SPBio_002418', 'BPBio1_000547', 'BPBio1_001403', 'EX-A8006F', 'KBio1_000921', 'KBio2_002236', 'KBio2_004804', 'KBio2_007372', 'N05BE01', 'NINDS_000921', 'HMS2090K19', 'Tox21_110092', 'Tox21_302371', 'BDBM50001859', 'AKOS002313325', 'Tox21_110092_1', 'CCG-204318', 'DB00490', 'SDCCGSBI-0050211.P004', '8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4,5]decane-7,9-dione', '8-[4-[4-(pyrimidine-2-yl)-piperazine-1-yl]-butyl]-8-aza-spiro[4.5]decane-7,9-dione', 'IDI1_000921', 'MRF-0000691', 'Buspirone 100 microg/mL in Acetonitrile', 'NCGC00015162-01', 'NCGC00015162-02', 'NCGC00015162-03', 'NCGC00015162-05', 'NCGC00015162-06', 'NCGC00015162-07', 'NCGC00015162-08', 'NCGC00015162-10', 'NCGC00015162-11', 'NCGC00015162-22', 'NCGC00016820-01', 'NCGC00024905-01', 'NCGC00024905-02', 'NCGC00024905-03', 'NCGC00255227-01', 'Buspirone 1000 microg/mL in Acetonitrile', 'SBI-0050211.P003', 'CAS-33386-08-2', 'AB00053432', 'FT-0621488', 'NS00005411', 'C06861', 'D07593', 'AB00053432-12', 'AB00053432_13', 'A924049', 'EN300-19748949', 'L001110', 'Q412194', 'W-106606', 'BRD-K93461745-001-01-5', 'BRD-K93461745-003-03-7', 'BRD-K93461745-003-14-4', '8-(4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl)-8-azaspiro[4.5]decane-7,9-dione #', '8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4,5]decane-7,9-dione', '8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]-butyl]-8-azaspiro[4.5]decane-7,9-dione', '8-[4-[4-(pyrimidine-2yl)-piperazine-1-yl]-butyl]-8-aza-spiro[4.5]decane-7.9-dione', '(buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione', '8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione : (Hydrochloride)', '8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione; Hydrochloride(Buspirone)', 'Buspirone (hydrochloride)', '33386-08-2', 'buspirone', 'Buspirone (hydrochloride)', '33386-08-2']	385.247775	1.70759	positive	mcedrug	pluskal_fda_drugs_5005_E22_id
NXFFJDQHYLNEJK-CYBMUJFWSA-N	NXFFJDQHYLNEJK	CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1	CS(=O)(=O)c1c2c(cc(F)c1)c1c([C@@H](CC(=O)O)CC1)n2Cc1ccc(Cl)cc1	Laropiprant	['Laropiprant', '571170-77-9', 'MK 0524', 'MK-0524', 'Cardaptive', 'Cordaptive', 'Laropiprant (MK-0524)', 'CHEMBL426559', 'G7N11T8O78', '2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methanesulfonyl-1H,2H,3H,4H-cyclopenta[b]indol-3-yl]acetic acid', '((3R)-4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl)acetic acid', '(-)-((3R)-4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl)acetic acid', 'Cyclopent(b)indole-3-acetic acid, 4-((4-chlorophenyl)methyl)-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-, (3R)-', 'Laropiprant [USAN]', '2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid', 'Tedaptive', 'UNII-G7N11T8O78', 'Laropiprant [USAN:INN:BAN]', 'Cyclopent[b]indole-3-acetic acid, 4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-, (3R)-', 'LAROPIPRANT [MI]', 'LAROPIPRANT [INN]', 'Laropiprant (INN/USAN)', 'Laropiprant; MK-0524', 'LAROPIPRANT [MART.]', 'LAROPIPRANT [WHO-DD]', 'SCHEMBL991107', 'LAROPIPRANT [EMA EPAR]', 'GTPL3356', 'DTXSID60205756', 'CHEBI:135942', 'BCPP000161', 'BCP02136', 'EX-A2099', 'BDBM50205275', 'Laropiprant,CAS:571170-77-9', 'MK0524', 'AKOS030526850', 'AM81247', 'AT34794', 'BCP9000944', 'Cardaptive; MK 0524; MK-0524', 'CS-0539', 'DB11629', 'NCGC00345790-10', 'AC-35835', 'AS-17012', 'HY-50175', 'NS00098961', 'A25234', 'D08940', 'EN300-25916161', 'Q412291', '(R)-2-(4-(4-chlorobenzyl)-7-fluoro-5-(Methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid', '[(3R)-4-(4-chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-acetic acid', 'Laropiprant;(R)-2-(4-(4-chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid', 'Laropiprant', 'Laropiprant', '571170-77-9']	435.070735	3.689540000000002	both	mcedrug	pluskal_fda_drugs_5005_E22_id
VLPIATFUUWWMKC-UHFFFAOYSA-N	VLPIATFUUWWMKC	Cc1c(OCC(C)N)c(C)ccc1	Cc1c(OCC(C)N)c(C)ccc1	Mexiletine	"['Mexiletine', '31828-71-4', '1-(2,6-dimethylphenoxy)propan-2-amine', '1-(2,6-Dimethylphenoxy)-2-propanamine', 'Mexiletina', 'Mexiletinum', 'Mexitil', 'dl-mexiletine', 'Mexiletinum [INN-Latin]', 'Mexiletina [INN-Spanish]', '(RS)-Mexiletine', '2-Propanamine, 1-(2,6-dimethylphenoxy)-', '1-Methyl-2-(2,6-xylyloxy)ethylamine', 'ETHYLAMINE, 1-METHYL-2-(2,6-XYLYLOXY)-', '(+/-)-Mexiletine', ""1-(2',6'-Dimethylphenoxy)-2-aminopropane"", '1-(2,6-Dimethylphenoxy)-2-aminopropane', 'EINECS 250-825-7', 'UNII-1U511HHV4Z', 'Mexiletine (INN)', '1-methyl-2-(2,6-xylyloxy)ethanamine', 'BRN 2092205', '1U511HHV4Z', 'CHEBI:6916', '(2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane', 'CHEMBL558', '2-Amino-1-(2,6-dimethylphenoxy)propane', 'Mexilitine', 'DTXSID8048446', '(+-)-1-(2,6-dimethylphenoxy)propan-2-amine', 'MEXILETINE [INN]', 'Mexiletinum (INN-Latin)', 'Mexiletina (INN-Spanish)', 'Mexiletine [INN:BAN]', ""(+/-)-2-AMINO-1-(2',6'-DIMETHYLPHENOXY)PROPANE"", '(2-((2,6-DIMETHYLPHENYL)OXY)-1-METHYLETHYL)AMINE', '1-(2,6-Xylyloxy)-2-aminopropane', '2-(2-aminopropoxy)-1,3-dimethylbenzene', 'NCGC00015659-06', 'Mexitil (Salt/Mix)', 'Mexiletinehydrochloride', '1-(2,4-Dimethylphenoxy)-2-propanamine', 'Spectrum_001602', 'MEXILETINE [MI]', '1-(2,6-Dimethylphenoxy)-2-amino propane', 'Prestwick0_000241', 'Prestwick1_000241', 'Prestwick2_000241', 'Prestwick3_000241', 'Spectrum3_000727', 'Spectrum4_000795', 'Spectrum5_001279', 'MEXILETINE [VANDF]', 'MEXILETINE [WHO-DD]', 'Lopac0_000784', 'SCHEMBL16081', 'BSPBio_000022', 'BSPBio_002254', 'KBioGR_001270', 'KBioSS_002082', 'DivK1c_000834', 'SPBio_002241', 'BPBio1_000026', 'GTPL2629', 'DTXCID8028420', 'KBio1_000834', 'KBio2_002082', 'KBio2_004650', 'KBio2_007218', 'KBio3_001474', 'C01BB02', 'NINDS_000834', 'Mexiletine hydrochloride (Salt/Mix)', 'BDBM50117271', 'MFCD00792471', 'AKOS015890265', 'CCG-204869', 'DB00379', 'SB45974', 'SB45976', 'SDCCGSBI-0050762.P004', 'IDI1_000834', 'NCGC00015659-02', 'NCGC00015659-03', 'NCGC00015659-04', 'NCGC00015659-05', 'NCGC00015659-07', 'NCGC00015659-08', 'NCGC00015659-09', 'NCGC00015659-10', 'NCGC00015659-11', 'NCGC00015659-13', 'NCGC00015659-23', 'NCGC00162253-01', 'NCGC00162253-02', '1-(2,6-dimethylphenoxy)-2-propanolamine', 'SBI-0050762.P003', '2-(2,6-dimethylphenoxy)-1-methylethylamine', 'AB00053683', 'FT-0605484', 'FT-0658952', 'NS00008331', '2-(2,6-dimethylphenoxy)-1-methyl-ethylamine', 'EN300-54300', '2-(2,6-Dimethyl-phenoxy)-1-methyl-ethylamine', 'C07220', 'D08215', '(+/-)-1-(2,6-dimethylphenoxy)propan-2-amine', 'AB00053683_10', 'AB00053683_11', 'Q420377', 'W-106874', 'BRD-A64092382-003-04-3', 'BRD-A64092382-003-09-2', '2-(2,6-Dimethyl-phenoxy)-1-methyl-ethylamine(Mexiletine)', 'Mexiletine hydrochloride', '5370-01-4', 'Mexiletine HCL', 'Katen', 'Mexiletene hydrochloride', '1-(2,6-Dimethylphenoxy)-2-propanamine hydrochloride', '1-(2,6-dimethylphenoxy)propan-2-amine hydrochloride', 'Mexiletine (hydrochloride)', 'Ko 1173 Cl', '2-Propanamine, 1-(2,6-dimethylphenoxy)-, hydrochloride', 'KOE-1173 (hydrochloride)', 'NSC-758639', 'KO-1173-Cl', '2-(2-aminopropoxy)-1,3-dimethylbenzene hydrochloride', 'KO-1173 CL', 'EINECS 226-362-1', 'KO1173', 'MFCD00216024', '1-Methyl-2-(2,6-xylyloxy)ethylammonium chloride', '606D60IS38', 'KO-1173', 'CHEBI:6917', 'DTXSID2045783', 'UNII-606D60IS38', '1-(2,6-Xylyloxy)-2-aminopropane hydrochloride', '1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride', '1-(2,6-Dimethylphenoxy)-2-propylamine Hydrochloride', '1-(2,6-dimethylphenoxy)propan-2-amine;hydrochloride', '1-(2,6-Dimethylphenoxy)-2-aminopropane hydrochloride', 'NSC 758639', 'Ethylamine, 1-methyl-2-(2,6-xylyloxy)-, hydrochloride', '(+-)-1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride', 'NCGC00094121-01', 'DTXCID0025783', '2-PROPANAMINE, 1-(2,6-DIMETHYLPHENOXY)-, HYDROCHLORIDE (1:1)', '2-PROPANAMINE, 1-(2,6-DIMETHYLPHENOXY)-, HYDROCHLORIDE, (+/-)-', 'MEXILETINE HYDROCHLORIDE (MART.)', 'MEXILETINE HYDROCHLORIDE [MART.]', 'MEXILETINE HYDROCHLORIDE (USP-RS)', 'MEXILETINE HYDROCHLORIDE [USP-RS]', 'Mexiletine hydrochloride (USAN:USP:JAN)', 'Mexiletine hydrochloride [USAN:USP:JAN]', 'SMR000326711', 'CAS-5370-01-4', 'MEXILETINE HYDROCHLORIDE (EP MONOGRAPH)', 'MEXILETINE HYDROCHLORIDE (USP IMPURITY)', 'MEXILETINE HYDROCHLORIDE (USP MONOGRAPH)', 'MEXILETINE HYDROCHLORIDE [EP MONOGRAPH]', 'MEXILETINE HYDROCHLORIDE [USP IMPURITY]', 'MEXILETINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000075986', 'KO 1173', '(2S)-1-(2,6-dimethylphenoxy)propan-2-amine;hydrochloride', '1-(2,6-dimethylphenoxy)propan-2-aminium chloride', 'MFCD18379556', ""Mexiletine Hydrochloride; 1-(2,6-Xylyloxy)-2-propylamine Hydrochloride; 1-(2',6'-Dimethylphenoxy)-2-aminopropane Hydrochloride; 1-Methyl-2-(2,6-xylyloxy)ethylamine Hydrochloride; Ko-1173"", 'Prestwick_666', 'Mexitil (TN)', 'SCHEMBL42226', 'MLS001056756', 'MLS002222239', 'MLS002548872', 'SPECTRUM1503929', 'MEXILITENE HYDROCHLORIDE', 'Mexiletine hydrochloride, powder', 'CHEMBL1200606', 'NFEIBWMZVIVJLQ-UHFFFAOYSA-N', 'HMS1568B04', 'Pharmakon1600-01503929', '2-Propanamine, 1-(2,6-dimethylphenoxy)-, hydrochloride, (+-)-', 'BCP28602', 'HY-A0093', 'Tox21_111249', 'Tox21_500784', 'Mexiletine hydrochloride ( ge 98%)', 'Mexiletine hydrochloride ( ge 99%)', 'MEXILETINE HYDROCHLORIDE [MI]', 'NSC758639', 's4225', 'Mexiletine hydrochloride (JP17/USP)', 'MEXILETINE HYDROCHLORIDE [JAN]', 'AKOS009139802', 'Tox21_111249_1', 'Tox21_111249_2', 'AC-4260', 'AC-8240', 'CCG-213246', 'LP00784', 'MEXILETINE HYDROCHLORIDE [USAN]', 'NC00682', 'SB79359', 'MEXILETINE HYDROCHLORIDE [VANDF]', 'MEXILETINE HYDROCHLORIDE [WHO-DD]', 'NCGC00015659-14', 'NCGC00094121-02', 'NCGC00094121-03', 'NCGC00094121-04', 'NCGC00261469-01', '5370-01-4 (HCl)', 'AS-13790', 'SY124361', '1-(2,6-Dimethylphenoxy)-2-propanamine HCl', 'EU-0100784', 'FT-0672397', 'FT-0672398', 'M2040', 'SW196821-3', 'EN300-53944', 'MEXILETINE HYDROCHLORIDE [ORANGE BOOK]', 'D00639', 'M 2727', 'A829739', 'Mexiletine HCl;KO-1173; KO 1173; KO1173', 'SR-01000075986-1', 'SR-01000075986-6', 'W-105713', 'Q27107357', 'Z2237335016', '(S)-1-(2,6-Dimethylphenoxy)-2-propanamine Hydrochloride', '1-(2,6-Dimethylphenoxy)-2-propanamine hydrochloride, 97%', '(+/-)-1-METHYL-2-(2,6-XYLYLOXY)ETHYLAMINE HYDROCHLORIDE', '(1RS)-2-(2,6-Dimethylphenoxy)-1-methylethylamine monohydrochloride', 'Mexiletine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Mexiletine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Mexiletine', 'Mexiletine (hydrochloride)', '5370-01-4']"	179.131014	1.45761	positive	mcedrug	pluskal_fda_drugs_5005_E22_id
NKLGIWNNVDPGCA-ZDYKNUMJSA-N	NKLGIWNNVDPGCA	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C2OC(=O)OC12C	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C	Davercin	['Davercin', '55224-05-0', 'Erythromycin cyclocarbonate', 'Erythromycin A cyclic 11,12-carbonate', 'Erythromycin A 11,12-carbonate', 'Erythromycin, cyclic 11,12-carbonate', '4H3125L82R', 'Dravercin', '(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione', '(3aR,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-10-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-ethyl-11-hydroxy-8-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3a,7,9,11,13,15-hexamethyldecahydro-6H-[1,3]dioxolo[4,5-c][1]oxacyclotetradecine-2,6,14(7H)-trione', 'Eritromicina A carbonato', 'Cykliczny weglan erytromycyny A', 'Erythromycin A cyclic carbonate', 'UNII-4H3125L82R', 'Carbonato ciclico de eritromicina A', 'Eritromicina A carbonato [Spanish]', 'Cykliczny weglan erytromycyny A [Polish]', 'Carbonato ciclico de eritromicina A [Spanish]', 'CHEMBL4788726', 'CHEBI:135881', 'DTXSID801031707', 's7550', 'AKOS037515854', 'CCG-270443', 'CS-6076', 'NCGC00386404-01', 'ERYTHROMYCIN CYCLOCARBONATE [WHO-DD]', 'HY-100584', 'Q27259580', '(3aR,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-10-(((2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-ethyl-11-hydroxy-8-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3a,7,9,11,13,15-hexamethyloctahy', '(3aR,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-hydroxy-8-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3a,7,9,11,13,15-hexamethyl-tetradecahydro-[1,3]dioxolo[4,5-c]oxacyclotetradecane-2,6,14-trione', '11054-95-8', 'Davercin', 'Davercin', '55224-05-0']	759.440506	2.967800000000004	both	mcedrug	pluskal_fda_drugs_5005_E22_id
LZNWYQJJBLGYLT-UHFFFAOYSA-N	LZNWYQJJBLGYLT	CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O	tenoxicam	['tenoxicam', '59804-37-4', 'Mobiflex', 'Tilcotil', 'Tenoxicamum', 'Liman', 'Tenoxicamum [INN-Latin]', 'Ro 12-0068', 'Ro-12-0068', 'Ro 12-0068/000', '4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'NSC-758397', 'MLS000069830', 'DTXSID8045486', 'CHEBI:32192', 'Z1R9N0A399', 'MFCD00083502', '4-Hydroxy-2-methyl-N-2-pyridinyl-2H-thieno(2,3-e)-1,2-thiazine-3-carboxamide 1,1-dioxide', 'NCGC00016889-01', 'Alganex', 'SMR000058865', 'Ro-120068000', 'CAS-59804-37-4', '2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '2H-Thieno[2,3-e]-1,2-thiazine-3-carboxamide,4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '4-HYDROXY-2-METHYL-N-2-PYRIDINYL-2H-THIENO[2,3-E]-1,2-THIAZINE-3-CARBOXAMIDE 1,1-DIOXIDE', 'DTXCID6025486', 'Octiveran', 'Rexalgan', '4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide', 'Tilcotil (TN)', 'CCRIS 5264', 'SR-01000721894', 'BRN 0572193', 'Tenoxicam (JAN/USAN/INN)', 'UNII-Z1R9N0A399', '4-Hydroxy-2-methyl-N-2-pyridyl-2H-thieno(2,3-e)-1,2-thiazine-3-carboxamide 1,1-dioxide', 'Tenoxicam [USAN:INN:BAN:JAN]', 'Tenoxicam, NSAID', '2H-Thieno[2,3-e]-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', 'Tenoxicam; 4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e]1,2-thiazine-3-carboxamide 1,1-dioxide', 'Mobiflex, Tenoxicam', 'Prestwick_849', 'Tenoxicam(Mobiflex)', 'Ro-120068', 'Spectrum_001430', 'TENOXICAM [INN]', 'TENOXICAM [JAN]', 'TENOXICAM [MI]', 'TENOXICAM [USAN]', 'Opera_ID_1757', 'Prestwick0_000527', 'Prestwick1_000527', 'Prestwick2_000527', 'Prestwick3_000527', 'Spectrum2_001080', 'Spectrum3_001563', 'Spectrum4_000731', 'Spectrum5_001615', 'TENOXICAM [MART.]', 'TENOXICAM [WHO-DD]', '(3Z)-3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxothieno[2,3-e]thiazin-4-one', 'SCHEMBL25343', 'SCHEMBL25344', 'BSPBio_000513', 'BSPBio_003066', 'KBioGR_001022', 'KBioSS_001910', 'MLS001074071', 'MLS006011432', 'BIDD:GT0650', 'DivK1c_000252', 'SPECTRUM1503142', 'SPBio_001100', 'SPBio_002434', 'BPBio1_000565', 'CHEMBL302795', 'CHEMBL3188633', 'SCHEMBL13448847', 'TENOXICAM [EP MONOGRAPH]', 'BCBcMAP01_000251', 'BDBM92332', 'HMS500M14', 'KBio1_000252', 'KBio2_001910', 'KBio2_004478', 'KBio2_007046', 'KBio3_002566', 'NINDS_000252', 'HMS1569J15', 'HMS1923I15', 'HMS2090P19', 'HMS2092L20', 'HMS2096J15', 'HMS2232K23', 'HMS3370L01', 'HMS3656O10', 'HMS3713J15', 'HMS3884N04', 'Pharmakon1600-01503142', 'BCP03624', 'HY-B0440', 'Tox21_110666', 'CCG-40126', 'NSC758397', 's2512', 'AKOS000282084', 'AKOS026750148', 'Tenoxicam degradation impurity standard', 'Tox21_110666_1', 'AC-4526', 'DB00469', 'KS-1313', 'NSC 758397', '4-Hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno-[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', '4-hydroxy-2-methyl-n-pyridin-2-yl-2h-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'IDI1_000252', 'SMP1_000040', 'NCGC00016889-02', 'NCGC00016889-03', 'NCGC00016889-05', 'NCGC00016889-06', 'NCGC00095260-01', 'NCGC00095260-02', 'BT166206', 'BCP0726000170', 'SBI-0051780.P002', 'FT-0659572', 'NS00078018', 'NS00127421', 'SW219788-1', 'T2750', 'C75797', 'D01767', 'Q45050', 'AB00052322-11', 'AB00052322_12', 'AB00052322_13', 'EN300-6487244', 'A832479', 'RO-12-0068/000', 'SR-01000721894-2', 'SR-01000721894-4', 'Q63395752', 'Tenoxicam, British Pharmacopoeia (BP) Reference Standard', 'Z2588038907', 'Tenoxicam, European Pharmacopoeia (EP) Reference Standard', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-dioxide', 'N-(2-pyridyl)-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-dioxide', '(3e)-3-[hydroxy(pyridin-2-ylamino)methylene]-2-methyl-2,3-dihydro4h-thieno[2,3-e] [1,2]thiazin-4-one-1,1-dioxide', '(3Z)-2-methyl-1,1-bis(oxidanylidene)-3-[oxidanyl-(pyridin-2-ylamino)methylidene]thieno[2,3-e][1,2]thiazin-4-one', '(3Z)-3-[hydroxy-(2-pyridinylamino)methylidene]-2-methyl-1,1-dioxo-4-thieno[2,3-e]thiazinone', '4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1lambda6-thieno[2,3-e][1,2]thiazine-3-carboxamide', '4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide1,1-dioxide', '4-Hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide (Tenoxicam)', 'tenoxicam', 'Tenoxicam', '59804-37-4']	337.019098	1.09917	both	mcedrug	pluskal_fda_drugs_5005_E22_id
MHPZZZZLAQGTHT-UHFFFAOYSA-N	MHPZZZZLAQGTHT	Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1	Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1	MEBROFENIN	"['MEBROFENIN', '78266-06-5', 'SQ 26962', 'Mebrofenine', 'Mebrofenino', 'Mebrofeninum', '(3-BROMO-2,4,6-TRIMETHYLPHENYLCARBAMOYL)METHYLIMINODIACETIC ACID', 'Mebrofenine [INN-French]', 'Mebrofeninum [INN-Latin]', 'Mebrofenino [INN-Spanish]', 'EINECS 278-877-6', 'UNII-7PV0B6ED98', '7PV0B6ED98', 'DTXSID1046891', 'SQ-26962', '((((3-Bromomesityl)carbamoyl)methyl)imino)diacetic acid', '2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid', 'DTXCID9026891', 'Mebrofenin [USAN:USP:INN:BAN]', 'Glycine, N-(2-((3-bromo-2,4,6-trimethylphenyl)amino)-2-oxoethyl)-N-(carboxymethyl)-', 'N-(2-((3-Bromo-2,4,6-trimethylphenyl)amino)-2-oxoethyl)-N-(carboxymethyl)glycine', 'NCGC00181297-01', 'MEBROFENIN (II)', 'MEBROFENIN [II]', 'Mebrofenine (INN-French)', 'Mebrofeninum (INN-Latin)', 'Mebrofenino (INN-Spanish)', 'MEBROFENIN (USP-RS)', 'MEBROFENIN [USP-RS]', '[[[(3-bromomesityl)carbamoyl]methyl]imino]diacetic acid', 'MEBROFENIN (USP MONOGRAPH)', 'MEBROFENIN [USP MONOGRAPH]', 'Mebrofenin (USAN:USP:INN:BAN)', 'mebrofenina', 'MFCD00216974', 'MEBROFENIN [MI]', 'Mebrofenin (USP/INN)', 'MEBROFENIN [INN]', 'MEBROFENIN [USAN]', 'MEBROFENIN [WHO-DD]', 'SCHEMBL135229', 'CHEMBL1605443', 'V09DA04', 'CHEBI:135608', 'MHPZZZZLAQGTHT-UHFFFAOYSA-N', 'HY-B1684', 'Tox21_112775', 's3587', 'AKOS027378058', 'MS-26398', 'CAS-78266-06-5', 'CS-0013655', 'FT-0628182', 'NS00037980', 'D04869', 'EN300-18550706', 'SR-01000944486', 'SR-01000944486-1', 'Q27268694', 'Kit for The Preparation Of Technetium Tc 99m Mebrofenin', '(3-Bromo-2,4,6-trimethylphenylcarbamoyl)methyliminodiacetic acid, AldrichCPR', ""2,2'-((2-((3-Bromo-2,4,6-trimethylphenyl)amino)-2-oxoethyl)azanediyl)diacetic acid"", ""2,2'-((2-((3-Bromo-2,4,6-trimethylphenyl)amino)-2-oxoethyl)azanediyl)diaceticacid"", ""2,2'-(2-(3-bromo-2,4,6-trimethylphenylamino)-2-oxoethylazanediyl)diacetic acid"", ""2,2'-[[2-[(3-bromo-2,4,6-trimethylphenyl)amino]-2-oxoethyl]imino]bisacetic acid"", '2-({[(3-bromo-2,4,6-trimethylphenyl)carbamoyl]methyl}(carboxymethyl)amino)acetic acid', 'N-[2-[(3-Bromo-2,4,6-trimethylphenyl)amino]-2-oxoethyl]-N-(carboxymethyl)glycine; 2: PN: US20040033243 PAGE: 23 claimed protein; Mebrofenin; SQ 26962', 'MEBROFENIN', 'Mebrofenin', '78266-06-5']"	386.047734	1.23932	both	mcedrug	pluskal_fda_drugs_5005_F3_id
NNACHAUCXXVJSP-UHFFFAOYSA-N	NNACHAUCXXVJSP	Clc1ccc(CCCOCCCN2CCCCC2)cc1	Clc1ccc(CCCOCCCN2CCCCC2)cc1	Pitolisant	['Pitolisant', '362665-56-3', 'TIPROLISANT', 'wakix', '1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine', 'Pitolisant (BF2.649)', 'BF2.649', 'HBS-101', '1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidine', 'UNII-4BC83L4PIY', '1-(3-(3-(4-Chlorophenyl)propoxy)propyl)piperidine', '4BC83L4PIY', 'Piperidine, 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-', '3-(4-Chlorophenyl)propyl 3-piperidinopropyl ether', 'BF-2649', 'BF-2.649', 'CHEMBL462605', 'Wakix (TN)', '1-[3-[3-(4-Chlorophenyl)propoxy]propyl]-piperidinehydrochloride', 'PIPERIDINE, 1-(3-(3-(4-CHLOROPHENYL)PROPOXY)PROPYL)-', 'Pitolisant [INN]', 'pitolisantum', 'Tirolisant', 'Ozawade', 'tiprolisant [USAN]', 'PITOLISANT [MI]', 'Pitolisant (USAN/INN)', 'Pitolisant [USAN:INN]', 'PITOLISANT [USAN]', 'PITOLISANT [WHO-DD]', 'SCHEMBL117648', 'GTPL8924', 'DTXSID30957654', 'N07XX11', 'CHEBI:134709', 'NNACHAUCXXVJSP-UHFFFAOYSA-N', 'HMS3743C05', 'BCP13114', 'EX-A3601', 'BDBM50247053', 'MFCD18782650', 'AKOS028108820', 'CS-0666', 'DB11642', 'SB17037', 'NCGC00370823-03', 'AS-57273', 'HY-12199', 'NS00072045', 'D10749', 'BF2649; BF-2649; BF 2649; Pitolisant', 'EN300-7385525', 'A855975', 'Q426044', '1-[3-[3-(4-chlorophenyl)propoxy]propyl]-piperidine', 'Pitolisant', 'Pitolisant', '362665-56-3']	295.170292	4.110490000000003	positive	mcedrug	pluskal_fda_drugs_5005_F3_id
WDJUZGPOPHTGOT-XUDUSOBPSA-N	WDJUZGPOPHTGOT	CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O	C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	digitoxin	['digitoxin', '71-63-6', 'Digitoxoside', 'Crystodigin', 'Digitoxinum', 'Unidigin', 'Digitophyllin', 'Carditoxin', 'Cristapurat', 'Digitoksin', 'Purpurid', 'Cardidigin', 'Cardigin', 'Glucodigin', 'Lanatoxin', 'Digicor', 'Digipural', 'Digitalis', 'Digitalin, crystalline', 'Crystodigin (TN)', 'tradigal', 'Digitoxosidum', 'Asthenthilo', 'Carditalin', 'Digitaline', 'Digitoksim', 'Digitossina', 'Digitoxina', 'Digitoxine', 'Digitrin', 'Monodigitoxoside', 'Mono-digitoxid', 'Mono-glycocard', 'DigitoXin, USP', 'Coramedan', 'Digimerck', 'Digisidin', 'Myodigin', 'Tardigal', 'Digitoxigenin-tridigitoxosid', 'Acedoxin', 'Digilong', 'Purodigin', 'Ditaven', 'Natigal', 'Caswell No. 349', 'Tri-digitoxoside', 'De-Tone', 'Digitoxine [INN-French]', 'Digitoxinum [INN-Latin]', 'Digitoxina [INN-Spanish]', 'UNII-E90NZP2L9U', 'Crystalline digitalin', 'E90NZP2L9U', 'Digitoxigenin tridigitoxoside', 'Purodigin, crystalline', 'Digitaline cristallisee', 'CCRIS 7116', 'HSDB 215', 'DTXSID0022933', 'CHEBI:28544', 'NSC 7529', 'NSC-7529', 'EINECS 200-760-5', '1339-93-1', 'EPA Pesticide Chemical Code 097002', 'BRN 0076678', 'MLS000069787', 'DTXCID102933', 'Digitoxin [USP:INN:BAN:JAN]', '3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', 'Digitoxin 100 microg/mL in Acetonitrile', 'SMR000058529', 'Digitoxine (INN-French)', 'Digitoxinum (INN-Latin)', 'Digitoxina (INN-Spanish)', 'DIGITOXIN (USP-RS)', 'DIGITOXIN [USP-RS]', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'Digitossina [DCIT]', 'DIGITOXIN (EP MONOGRAPH)', 'DIGITOXIN (USP IMPURITY)', 'DIGITOXIN [EP MONOGRAPH]', 'DIGITOXIN [USP IMPURITY]', 'DIGITOXIN (USP MONOGRAPH)', 'Digitoxin (USP:INN:BAN:JAN)', 'DIGITOXIN [USP MONOGRAPH]', 'NSC7529', 'Mono-digitoxid [German]', 'Tri-digitoxoside [German]', 'CAS-71-63-6', 'DIGOXIN IMPURITY A (EP IMPURITY)', 'DIGOXIN IMPURITY A [EP IMPURITY]', '3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy, (3beta,5beta)-', 'Digitoxigenin-tridigitoxosid [German]', 'NCGC00159428-02', '3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one', '3beta-(2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide', '3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide', 'Digitoxin for LC assay', 'DIGITOXIN [INN]', 'DIGITOXIN [JAN]', 'DIGITOXIN [MI]', 'DIGITOXIN [HSDB]', 'DIGITOXIN [VANDF]', 'DIGITOXINUM [HPUS]', 'DIGITOXIN [WHO-DD]', 'DIGITOXIN [WHO-IP]', 'Digitoxin (JAN/USP/INN)', 'SCHEMBL20940', 'CHEMBL254219', 'cid_441207', 'GTPL6782', 'MEGxp0_001901', 'DIGITOXIN [ORANGE BOOK]', 'REGID_for_CID_441207', 'ACon0_000319', 'ACon1_000610', 'BDBM46356', 'C01AA04', 'WDJUZGPOPHTGOT-XUDUSOBPSA-N', 'DIGITOXINUM [WHO-IP LATIN]', 'CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-', 'HY-B1357', 'Tox21_111659', 'Tox21_302269', 'CP4071', 'LMST01120018', 'MFCD00003686', 'AKOS015915863', 'Digitoxin, >=92% (HPLC), powder', 'Tox21_111659_1', 'CCG-208538', 'CS-5502', 'DB01396', 'SMP1_000096', 'USEPA/OPP Pesticide Code: 097002', 'NCGC00094652-06', 'NCGC00142623-02', 'NCGC00142623-03', 'NCGC00142623-04', 'NCGC00142623-05', 'NCGC00255265-01', '1ST11162', 'AS-75726', 'SBI-0051348.P003', 'D0542', 'C06955', 'D00297', 'D89676', 'EN300-123649', 'Q423890', 'Q-100791', 'SR-01000721879-2', 'BRD-K63668566-001-01-7', 'A572A148-EC30-47D2-A32A-C9D8A93F8EFC', 'Digitoxin, British Pharmacopoeia (BP) Reference Standard', 'Z1552200029', 'Digitoxin, European Pharmacopoeia (EP) Reference Standard', 'Digitoxin, United States Pharmacopeia (USP) Reference Standard', '(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXAPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3beta,5beta)-3-((O-2,6-DIDEOXY-beta-D-RIBO-HEXAPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3beta,5beta)-3-((O-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE', '(3beta,5beta)-3-((O-2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide', '(3beta,5beta)-3-((O-2,6-Dideoxy-beta-D-ribohexopyranosyl-(1-4)-O-2,6-dideoxy-bet a-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydro xycard-20(22)- enolide', '(3beta,5beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide', '3.BETA.-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-5.BETA.-CARD-20(22)-ENOLIDE', '3beta-((2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-beta-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-5beta-CARD-20(22)-ENOLIDE', '3beta-(2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14-hydroxy-5beta,14beta-card-20(22)-enolide', '4-((1S,2S,5S,11S,7R,10R,14R,15R)-5-{5-[5-((2S,4S,5S,6R)-4,5-dihydroxy-6-methyl (2H-3,4,5,6-tetrahydropyran-2-yloxy))(4S,5S,2R,6R)-4-hydroxy-6-methyl(2H-3,4,5 ,6-tetrahydropyran-2-yloxy)](4S,5S,2R,6R)-4-hydroxy-6-methyl(2H-3,4,5,6-tetrah ydropyran-2-yloxy)', '4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-(((2R,4S,5S,6R)-5-(((2S,4S,5S,6R)-5-(((2S,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one', '4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one', '4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one', '5beta,20(22)-Cardenolide-3beta,14-diol-3-(O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-[1-->4]-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-[1-->4]-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-', 'CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(HEXOPYRANOSYL-(1-4)-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-,(3BETA, 5BETA)-', 'digitoxin', 'Digitoxin', '71-63-6']	764.434692	3.2473000000000014	both	mcedrug	pluskal_fda_drugs_5005_F3_id
XUFQPHANEAPEMJ-UHFFFAOYSA-N	XUFQPHANEAPEMJ	NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1	NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1	famotidine	"['famotidine', '76824-35-6', 'PEPCID', 'Famotidinum', 'Famotidina', 'Gastridin', 'Brolin', 'Gastro', 'Apogastine', 'Gastrodomina', 'Gastrosidin', 'Antodine', 'Bestidine', 'Blocacid', 'Confobos', 'Cuantin', 'Famocid', 'Famodar', 'Famodin', 'Famodine', 'Famogard', 'Famonit', 'Famopsin', 'Famotal', 'Famotep', 'Famotin', 'Famovane', 'Famowal', 'Gastridan', 'Gastrion', 'Gastrofam', 'Huberdina', 'Ingastri', 'Invigan', 'Mensoma', 'Midefam', 'Neocidine', 'Nevofam', 'Notidin', 'Nulceran', 'Nulcerin', 'Panalba', 'Pepcidin', 'Pepfamin', 'Peptidin', 'Purifam', 'Quamatel', 'Quamtel', 'Renapepsa', 'Restadin', 'Rogasti', 'Rubacina', 'Tipodex', 'Ulcatif', 'Ulceprax', 'Ulcofam', 'Ulfagel', 'Ulfamid', 'Ulfinol', 'Ulgarine', 'Vagostal', 'Cronol', 'Peptan', 'Topcid', 'Cepal', 'Famos', 'Hacip', 'Logos', 'Mosul', 'Tamin', 'Ulfam', 'Apo-Famotidine', 'Novo-Famotidine', 'Mylanta AR', 'MK-208', ""3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide"", 'N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide', '(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide', '3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide', '3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)-N(sup 2)-sulfamoylpropionamidine', 'MFCD00079297', '3-((2-(DIAMINOMETHYLENEAMINO)THIAZOL-4-YL)METHYLTHIO)-N-SULFAMOYLPROPANIMIDAMIDE', 'Famotidine,(S)', 'Propanimidamide, 3-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)-', 'Pepcidin   Pepcidine', 'Spectrum_001242', 'Prestwick0_000104', 'Prestwick1_000104', 'Spectrum2_001036', 'Spectrum3_001427', 'Spectrum4_000408', 'KBioGR_000676', 'KBioSS_001722', 'DivK1c_000545', 'SPBio_001251', 'SPBio_002027', 'GTPL7074', 'KBio1_000545', 'KBio2_001722', 'KBio2_004290', 'KBio2_006858', 'KBio3_002354', 'NINDS_000545', 'HMS3372J17', 'HMS3393A07', 'HMS3604N21', 'HMS3655J17', 'BCP22999', ""N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide"", 'AKOS026750161', 'AB03031', 'DB00927', 'LP00497', 'NCGC00018276-03', 'Famotidine 100 microg/mL in Acetonitrile', 'SY058013', 'NS00004752', 'SW197397-2', 'D83176', 'Q411159', 'N-sulfamoyl-3-[(2-guanidinothiazol-4-yl)methylthio]propionamidine', ""(Z)-3-(((2-((diaminomethylene)amino)thiazol-4-yl)methyl)thio)-N'-sulfamoylpropanimidamide"", '3-[[[2-[(diaminomethylene) amino]-4-thiazolyl]methyl]thio]-n2-sulfamoyl propionamidine', '3-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}-N-sulfamoylpropanimidamide', 'Amfamox', 'Famodil', 'Pepdine', 'Pepdul', 'Gastropen', 'Pepcidine', 'Famosan', 'Famoxal', 'Fluxid', 'Gaster', 'Lecedil', 'Motiax', 'Muclox', 'Ganor', 'Pepcid AC', 'Pepcidac', 'Pepcid RPD', 'Digervin', 'Dispromil', 'Fadul', 'Supertidine', 'Dispronil', 'Durater', 'Fagastine', 'Famulcer', 'Fanobel', 'Fanosin', 'Farmotex', 'Ferotine', 'Fibonel', 'Pepcidina', 'Peptifam', 'Sigafam', 'Whitidin', 'Yamarin', 'Dinul', 'Dipsin', 'Duovel', 'Evatin', 'Fadin', 'Fadine', 'Fadyn', 'Famox', 'Famtac', 'Fanox', 'Fudone', 'Pepdif', 'Pepzan', 'Tairal', 'Weimok', 'YM-11170', 'Famo', 'Nu-Famotidine', 'Pepcidin Rapitab', 'Sedanium-R', 'Dibrit 40', 'L 643341', '3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N-sulfamoylpropanimidamide', 'H2 Bloc', 'CHEBI:4975', 'NSC-757810', 'MK 208', 'PEPCID PRESERVATIVE FREE', ""3-(((2-((Diaminomethylene)amino)thiazol-4-yl)methyl)thio)-N'-sulfamoylpropanimidamide"", '5QZO15J2Z8', 'DTXCID803039', 'YM 11170', 'DTXSID5023039', 'FAMOTIDINE PRESERVATIVE FREE', '3-(((2-guanidinothiazol-4-yl)methyl)thio)-N-sulfamoylpropanimidamide', 'Famotidine-13C3', 'Major heartburn relief', 'HSDB 3572', 'NCGC00015446-05', '3-(2-Guanidinothiazol-4-ylmethylthio)-N1-sulfamoylpropionamide', 'PEPCID COMPLETE COMPONENT FAMOTIDINE', 'CAS-76824-35-6', 'FAMOTIDINE COMPONENT OF PEPCID COMPLETE', 'FAMOTIDINE (MART.)', 'FAMOTIDINE [MART.]', 'PEPCID PRESERVATIVE FREE IN PLASTIC CONTAINER', 'FAMOTIDINE (USP-RS)', 'FAMOTIDINE [USP-RS]', ""N'-(Aminosulfonyl)-3-([2-(diaminomethyleneamino)-4-thiazolyl]methylthio)propanamidine"", ""Propanimidamide, N'-(aminosulfonyl)-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)-"", 'UNII-5QZO15J2Z8', 'FAMOTIDINE PRESERVATIVE FREE IN PLASTIC CONTAINER', 'XUFQPHANEAPEMJ-UHFFFAOYSA-', 'FAMOTIDINE (EP MONOGRAPH)', 'FAMOTIDINE (USP IMPURITY)', 'FAMOTIDINE [EP MONOGRAPH]', 'FAMOTIDINE [USP IMPURITY]', 'FAMOTIDINE (USP MONOGRAPH)', 'FAMOTIDINE [USP MONOGRAPH]', 'Famotidinum (Latin)', '3-((((2-(DIAMINOMETHYLENE)AMINO)-4-THIAZOLYL)METHYL)THIO)-N-SULFAMOYLPROPIONAMIDINE', 'Pepcid AC Gelcaps', 'SMR000058961', 'Pepcid (TN)', 'Famotidine preservative free (pharmacy bulk)', 'CHEMBL902', '3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)propanimidamide', 'SR-05000001440', 'Acid Controller', 'Acid Relief', 'Maximum Strength', 'Rugby Famotidine', 'Equate Famotidine', 'betr acid reducer', 'Famotidine (USAN:USP:INN:BAN:JAN)', 'NSC 757810', '[1-amino-3-[[[2-[(diaminomethylene)amino]-4-thiazolyl]methyl]thio]propylidene]sulfamide', 'Famotidine 10 mg', 'Famotidine 20 mg', 'FO9', 'Prestwick_212', 'CareOne Acid Relief', 'Famotidine (Pepcid)', 'Fluxid (TN)', 'Sunmark Acid Reducer', 'Topcare Acid Reducer', 'Basic Care famotidine', 'caring mill famotidine', 'members mark acid pep', 'Up and Up Famotidine', 'HS-0054', 'YM-1170', 'Zantac 360', 'Health Mart Famotidine', 'Dg Health Acid Reducer', 'Calmicid ACAcid Reducer', 'FAMOTIDINE [MI]', 'Good Sense Acid Reducer', 'Premier Value Famotidine', 'Sound Body Acid Reducer', 'Zantac 360 Cool Mint', 'FAMOTIDINE [INN]', 'FAMOTIDINE [JAN]', 'Prestwick2_000104', 'Prestwick3_000104', 'FAMOTIDINE [HSDB]', 'FAMOTIDINE [USAN]', 'Lopac-F-6889', 'betr remedies acid reducer', 'F0530', 'Famotidineoriginal strength', 'Famotidine-Acid Controller', 'SCHEMBL972', 'SCHEMBL974', 'FAMOTIDINE [VANDF]', 'Pepcid ACOriginal Strength', 'F 6889', 'PEPCID ACMaximum Strength', 'Acid ReducerMaximum Strength', 'FAMOTIDINE [WHO-DD]', 'Equaline Heartburn Prevention', 'Lopac0_000497', 'Acid ReducerOriginal Strength', 'BSPBio_000088', 'Berkley and Jensen Famotidine', 'Maximum Strength Acid Reducer', 'MLS000028583', 'MLS000758205', 'MLS001423994', 'BIDD:GT0759', 'basic care heartburn prevention', 'Dg Health Heartburn Prevention', 'Famotidine tablet, film-coated', 'foster and thrive acid reducer', 'Signature Care Acid Controller', 'Acid ControllerMaximum Strength', 'BPBio1_000098', 'Famotidine (JP17/USP/INN)', 'Acid ControllerOriginal Strength', 'heartburn relieforiginal strength', 'FAMOTIDINE [ORANGE BOOK]', 'Maximum Strength Acid Controller', 'SCHEMBL23804905', 'BDBM22891', 'cid_5702160', 'A02BA03', 'HMS1568E10', 'HMS2051A07', 'HMS2089I12', 'HMS2095E10', 'HMS2231I22', 'HMS3261D15', 'HMS3712E10', 'HMS3884J03', 'Kirkland Signature Acid Controller', 'Good Neighbor Pharmacy Acid Reducer', 'heartburn preventionoriginal strength', 'HY-B0377', ""N'-(aminosulfonyl)-3-(((2-((diaminomethylidene)amino)-1,3-thiazol-4-yl)methyl)sulfanyl)propanimidamide"", 'SunMark Acid Reducermaximum strength', 'Tox21_110153', 'Tox21_301827', 'Tox21_500497', 'BDBM50103514', 'PDSP1_000398', 'PDSP2_000396', 's2078', 'Original strength heartburn prevention', 'AKOS005460541', 'AKOS015994617', 'Major Heartburn ReliefMaximum Strength', 'Tox21_110153_1', 'CCG-100767', 'CCG-220104', 'CCG-221801', 'NC00017', 'SDCCGSBI-0050481.P004', 'Zantac 360 1 per blister 6 blisters', 'Zantac 360 2 per blister 6 blisters', ""3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpro"", 'Propanimidamide, 3-[[[2-[aminoiminomethyl)amino]-4-thiazoyl]methyl]thio]-N-(aminosulfonyl)', 'NCGC00015446-01', 'NCGC00015446-02', 'NCGC00015446-03', 'NCGC00015446-04', 'NCGC00015446-06', 'NCGC00015446-08', 'NCGC00018276-01', 'NCGC00018276-02', 'NCGC00021202-03', 'NCGC00093899-01', 'NCGC00093899-02', 'NCGC00093899-03', 'NCGC00188952-01', 'NCGC00255348-01', 'NCGC00261182-01', ""Propanimidamide, N'-(aminosulfonyl)-3-"", ""(1Z)-N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)thio]propanimidamide"", 'AC-11713', 'AC-31723', 'SBI-0050481.P003', 'EU-0100497', 'dg health heartburn preventionoriginal strength', 'Signature Care Acid Controllermaximum strength', 'D00318', 'EN300-119506', 'AB00383032_11', 'A838850', 'A899959', 'L003830', 'L013386', 'SR-01000075883', 'Good Neighbor Pharmacy Acid ReducerMaximum Strength', 'SR-01000075883-1', 'SR-05000001440-1', 'SR-05000001440-2', 'Z1521553705', 'Famotidine, British Pharmacopoeia (BP) Reference Standard', 'Famotidine, European Pharmacopoeia (EP) Reference Standard', 'Famotidine, United States Pharmacopeia (USP) Reference Standard', '3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N-sulfamoyl-propanamidine', 'Famotidine, Pharmaceutical Secondary Standard; Certified Reference Material', ""3-(2-(Diaminomethyleneamino)-1,3-thiazol-4-yl)methylthio)-N'- sulfamoylpropionamidine"", '3-[2-(diaminomethyleneamino] thiazol-4-ylmethylthio]-N-sulphamoyl propionamidine', 'Famotidine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'N-(Aminosulfonyl)-3-[[[2-[(diaminomethylene)amino]-4-thiazolyl]methyl]thio]propanimidamide', ""3-[({2-[(Diaminomethylene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide"", ""3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N''-sulfamoylpropanimidamide"", 'N-Aminosulfonyl-3-((2-(diaminomethyleneamino)-1,3-thiazol-4-yl)methylsulfanyl)propanimidamide', 'famotidine', 'Famotidine', '76824-35-6']"	337.044936	-1.203319999999999	both	mcedrug	pluskal_fda_drugs_5005_F3_id
WMDSZGFJQKSLLH-RBBKRZOGSA-N	WMDSZGFJQKSLLH	CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1	CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1	Landiolol	['Landiolol', '133242-30-5', 'ONO-1101', '[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate', 'CID 15034750', '62NWQ924LH', 'LDLL-600', 'LDLL600', 'AOP200704', 'AOP-200704', 'Ono 1101', 'Benzenepropanoic acid, 4-((2S)-2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)-, ((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester', 'Landiolol [INN]', 'NCGC00182709-01', 'NCGC00182709-02', 'UNII-62NWQ924LH', 'Benzenepropanoic acid, 4-[(2S)-2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-, [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester', 'LANDIOLOL [MI]', 'Landiolol [USAN:INN]', 'LANDIOLOL [USAN]', 'LANDIOLOL [WHO-DD]', '(S-(R*,R*))-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)benzenepropanoate', 'SCHEMBL121446', 'CHEMBL1742466', 'DTXSID10158026', 'CHEBI:135809', 'EX-A7978', 'WHO 7516', 'AKOS015896630', 'DB12212', '(-)-((S)-2,2-Dimethyl-1,3-dioxolan-4-yl)methyl p-((S)-2-hydroxy-3-((2-(4-morpholinecarboxamido)ethyl)amino)propoxy)hydrocinnamate', 'Benzenepropanoic acid, 4-(2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, (S-(R*,R*))-', 'NS00069591', 'Q6484656', '(-)-2,2-dimethyl-1,3-dioxolan-4S-ylmethyl 3-[4-[3-[2-(morpholinocarbonylamino)ethylamino]-2S-hydroxypropoxy]phenyl]propionate', '[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-{(2S)-2-hydroxy-3-[{2-[(morpholin-4-ylcarbonyl)amino]ethyl}amino]propoxy}phenyl)propanoate', 'Landiolol hydrochloride', '144481-98-1', 'Landiolol HCl', 'ONO 1101 hydrochloride', 'ONO-1101 hydrochloride', 'Onoact', 'Landiolol (hydrochloride)', 'Landiolol hydrochloride [USAN]', '((S)-2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-((S)-2-hydroxy-3-((2-(morpholine-4-carboxamido)ethyl)amino)propoxy)phenyl)propanoate hydrochloride', 'DTXSID3048605', 'G8HQ634Y17', '[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride', 'Benzenepropanoic acid, 4-[(2S)-2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-, [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester, hydrochloride (1:1)', 'Landiolol hydrochloride (JAN)', 'DTXCID0028531', 'LANDIOLOL HYDROCHLORIDE [JAN]', '((S)-2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-((S)-2-hydroxy-3-((2-(morpholine-4-carboxamido)ethyl)amino)propoxy)phenyl)propanoate HCl', 'CAS-144481-98-1', 'ONO1101 (hydrochloride)', 'UNII-G8HQ634Y17', 'Onoact (TN)', 'ONO 1101;ONO-1101;ONO1101', 'CHEMBL2362410', 'CHEBI:31760', 'LANDIOLOL HYDROCHLORIDE [MI]', 'Tox21_112940', 'Tox21_113021', 'MFCD01937430', 's5540', 'AKOS025311253', 'Tox21_113021_1', 'CCG-269982', 'HY-100607A', 'LANDIOLOL HYDROCHLORIDE [MART.]', 'LANDIOLOL HYDROCHLORIDE [WHO-DD]', 'NCGC00182709-03', 'AC-22604', 'AS-17684', 'Benzenepropanoic acid, 4-(2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, (S-(R*,R*))-, hydrochloride', 'Landiolol hydrochloride, >=98% (HPLC)', 'CS-0019761', 'L0296', 'D01847', 'A808219', 'Q27278937', '[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-{(2S)-2-hydroxy-3-[{2-[(morpholin-4-ylcarbonyl)amino]ethyl}amino]propoxy}phenyl)propanoate hydrochloride', 'Landiolol', 'Landiolol (hydrochloride)', '144481-98-1']	509.273715	0.1678800000000049	both	mcedrug	pluskal_fda_drugs_5005_F3_id
UBCHPRBFMUDMNC-UHFFFAOYSA-N	UBCHPRBFMUDMNC	CC(N)C12CC3CC(CC(C3)C1)C2	CC(N)C12CC3CC(CC(C3)C1)C2	rimantadine	['rimantadine', '13392-28-4', '1-(1-Adamantyl)ethanamine', 'Rimantadinum', 'Rimantadina', '1-Rimantadine', '1-(adamantan-1-yl)ethan-1-amine', 'alpha-Methyl-1-adamantanemethylamine', 'Remantadine', 'alpha-Methyladamantanemethylamine', '1-(1-Adamantyl)ethylamin', 'Rimantadinum [INN-Latin]', 'Rimantadina [INN-Spanish]', '1-Adamantan-1-yl-ethylamine', 'HSDB 7438', 'UNII-0T2EF4JQTU', '0T2EF4JQTU', '1-(1-adamantyl)-ethylamine', 'Rimantadine (INN)', 'BRN 2715740', 'RIMANTADIN', 'CHEMBL959', '1-Adamantanemethylamine, .alpha.-methyl-', 'Riamantadine', 'Tricyclo(3.3.1.13,7)decane-1-methanamine, alpha-methyl-', '1-ADAMANTANEMETHYLAMINE, alpha-METHYL-', 'DTXSID2023561', 'Tricyclo(3.3.1.1(sup 3,7))decane-1-methanamine, alpha-methyl-', '.alpha.-Methyladamantanemethylamine', '(RS)-1-(1-ADAMANTYL)ETHANAMINE', 'RIMANTADINE [INN]', 'Rimantadinum (INN-Latin)', 'Rimantadina (INN-Spanish)', 'Rimantadine [INN:BAN]', '[1-(1-adamantyl)ethyl]amine hydrochloride', 'Rimant', '2-Methyl-5-nitrobenzenesulfonic acid-[1-(1-adamantyl)ethyl]amine (1:1)', '1-(1-adamantyl)ethylamine', 'J05AC02', 'Enamine_005755', 'NCGC00159491-02', 'Rimant & .alpha. IFN', 'Rimantadine (Flumadine)', 'Rimantidine & .alpha.IFN', '1-Adamantan-1-ylethylamine', 'rimantidin', 'Rimantadin A', 'RIMANTADINE [MI]', 'Maybridge1_002066', 'RIMANTADINE [HSDB]', 'RIMANTADINE [VANDF]', 'SCHEMBL2981', '1-tricyclo[3.3.1.1~3,7~]dec-1-ylethanamine', 'Oprea1_602732', 'RIMANTADINE [WHO-DD]', 'DTXCID503561', 'SCHEMBL2619249', 'CHEMBL1201272', 'SCHEMBL20409367', 'CHEBI:94440', 'HMS1410F13', 'HMS2090L19', 'HMS3604N13', 'HMS3655J05', 'BCP12269', 'HY-B0338', 'BDBM50216627', 's1964', '(alpha-methyl-1-adamantyl)methylamine', 'AKOS000264537', 'AKOS006238592', 'AKOS016038537', '.alpha.-Methyl-1-adamantanemethylamine', 'AM84461', 'CCG-236078', 'DB00478', '4-Bromo-7-(trifluoromethyl)- quinoline', 'IDI1_007990', 'NCGC00159491-03', 'NCGC00159491-05', 'NCGC00159491-11', 'AS-68744', 'SBI-0206810.P001', 'NS00000550', 'SW220023-1', 'EN300-33990', 'C07236', 'D08483', 'Q42171', 'AB00638368-09', 'AB00959689-03', 'AB01506092_02', 'AB01506092_03', 'BRD-A84282119-003-01-2', 'Tricyclo[3.3.1.13,7]decane-1-methanamine, a-methyl-', 'Tricyclo(3.3.1.1^3,7)decane-1-methanamine, .alpha.-methyl-', 'Tricyclo(3.3.1.1(sup 3,7))decane-1-methanamine, .alpha.-methyl-', 'Tricyclo[3,3,1,1(3,7)]decane-1-methanamine, .alpha.-methyl-', 'Tricyclo(3.3.1.1^3,7)decane-1-methanamine, .alpha.-methyl- & IFN.alpha', '117857-51-9', 'FT-0630403', 'Rimantadine (hydrochloride)', '1501-84-4', 'rimantadine', 'Rimantadine (hydrochloride)', '1501-84-4']	179.1674	2.5500000000000007	positive	mcedrug	pluskal_fda_drugs_5005_F3_id
ZOCSXAVNDGMNBV-UHFFFAOYSA-N	ZOCSXAVNDGMNBV	N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F	N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F	fipronil	['fipronil', '120068-37-3', 'Termidor', 'Fipronil [ISO]', 'RM 1601', 'MB 46030', '(+/-)-Fipronil', 'HSDB 7051', '5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1h-pyrazole-3-carbonitrile', 'NSC-758960', 'UNII-QGH063955F', 'FRONTLINE', 'DTXSID4034609', 'CHEBI:83394', 'Fipronil (ema epar: veterinary)', 'QGH063955F', 'M & B 46030', '5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile', '5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile', 'RM-1601', 'MB-46030', 'CHEMBL101326', 'DTXCID2014609', 'EC 424-610-5', 'BROADLINE COMPONENT FIPRONIL', 'Fipronil (JAN)', '5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfinylpyrazole', 'FIPRONIL COMPONENT OF BROADLINE', 'Fluocyanobenpyrazole', 'NSC 758960', '(RS)-5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile', 'NCGC00094574-06', 'FIPRONIL [JAN]', 'C12H4Cl2F6N4OS', 'FIPRONIL (MART.)', 'FIPRONIL [MART.]', '1H-Pyrazole-3-carbonitrile, 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-', '5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethane)sulfinyl-1H-pyrazole-3-carbonitrile', '1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-', '5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazole-3-carbonitrile', 'CAS-120068-37-3', 'rac-fipronil', 'Fipronil 1000 microg/mL in Acetone', 'Fipronil 10 microg/mL in Acetonitrile', 'Fipronil 100 microg/mL in Acetonitrile', 'Fipronil [INN:BAN]', 'FIPRONIL [HSDB]', '5-Amino-1-', 'FIPRONIL [MI]', 'UPCMLD-DP011', 'Fluocyanobenpyrazole;Termidor', 'CBiol_001754', 'SCHEMBL15088', 'BSPBio_001315', 'BSPBio_002266', 'KBioGR_000035', 'KBioSS_000035', '5-amino-1-(2,6-dichloro-alpha,alpha,alpha-trifluoro-p-tolyl)-4-trifluoromethylsulfinylpyrazole-3-carbonitile', 'MLS004712079', 'SPECTRUM1505354', 'CHEBI:5063', 'UPCMLD-DP011:001', 'UPCMLD-DP011:002', 'BCBcMAP01_000152', 'KBio2_000035', 'KBio2_002603', 'KBio2_005171', 'KBio3_000069', 'KBio3_000070', 'Bio1_000040', 'Bio1_000529', 'Bio1_001018', 'Bio2_000035', 'Bio2_000515', 'HMS1361B17', 'HMS1791B17', 'HMS1922F08', 'HMS1989B17', 'HMS2093D09', 'HMS3402B17', 'Pharmakon1600-01505354', 'BCP14931', 'HY-B0822', 'Tox21_111300', 'Tox21_301114', 'AC-427', 'BDBM50106148', 'CM-102', 'MFCD00867812', 'NSC758960', 's5366', 'AKOS015960931', 'Fluocyanobenpyrazole, Taurus, Termidor', 'Tox21_111300_1', 'CCG-213975', 'KS-5066', 'IDI1_033785', 'NCGC00094574-01', 'NCGC00094574-02', 'NCGC00094574-03', 'NCGC00094574-05', 'NCGC00094574-07', 'NCGC00094574-08', 'NCGC00094574-09', 'NCGC00094574-10', 'NCGC00094574-11', 'NCGC00094574-12', 'NCGC00094574-13', 'NCGC00094574-15', 'NCGC00255014-01', 'SMR000777967', 'SY066868', 'SBI-0206839.P001', 'M&B 46030', 'CS-0012838', 'F0822', 'Fipronil, PESTANAL(R), analytical standard', 'NS00000349', 'D01042', 'AB00643326_02', 'EN300-6490177', 'A934386', 'Q415933', 'SR-05000002006', 'Q-201115', 'SR-05000002006-1', 'BRD-A50675702-001-03-0', 'BRD-A50675702-001-04-8', 'Fipronil, certified reference material, TraceCERT(R)', 'Z2417820389', '5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulfinylpyrazole', '5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulphinylpyrazole', '5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoro-methylphenyl)-4-trifluoromethylsulfinylpyrazole', '5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfinyl-pyrazole', '5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfinylpyrazol e', '5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulphinylpyrazole', '(+-)-5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carbonitrile', '(RS)-5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile', '5-amino-1 -(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfinyl-1 H-pyrazole-3-carbonitrile', '5-AMINO-1-(2,6-DICHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-P-TOLYL)-4-((TRIFLUOROMETHYL)SULFINYL)PYRAZOLE-3-CARBONITRILE', '5-amino-1-(2,6-dichloro-4-(trifluoromethyl) phenyl)-4-((trifluoromethyl) sulfinyl)-1H-pyrazol-3-carbonitrile', '5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(trifluoromethylsulfinyl)-1H-pyrazole-3-carbonitrile', '5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulphinyl pyrazole', '5-AMINO-1-(2,6-DICHLORO-alpha,alpha,alpha-TRIFLUORO-P-TOLYL)-4-((TRIFLUOROMETHYL)SULFINYL)PYRAZOLE-3-CARBONITRILE', '5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-cyano-4-(trifluoromethyl)sulfinylpyrazole', '5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)sulfinylpyrazole-3-carbonitrile', '5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl) -4-trifluoromethylsulphinylpyrazole', 'rac-5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carbonitrile', 'fipronil', 'Fipronil', '120068-37-3']	435.938706	3.49113	negative	mcedrug	pluskal_fda_drugs_5005_F3_id
JLKIGFTWXXRPMT-UHFFFAOYSA-N	JLKIGFTWXXRPMT	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	sulfamethoxazole	"['sulfamethoxazole', '723-46-6', 'Gantanol', 'Sulphamethoxazole', 'Sulfisomezole', 'Sulfamethoxazol', 'Metoxal', '4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide', 'Sulfamethylisoxazole', 'Simsinomin', 'Radonil', 'Sinomin', 'Sulphamethoxazol', 'Sulpha-methoxizole', 'Sulfamethalazole', 'Azo-gantanol', 'Sulphamethylisoxazole', '4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide', 'Bactrim', 'Urobak', 'Ro 4-2130', 'Sulfamethoxizole', 'Gantanol-DS', '3-Sulfanilamido-5-methylisoxazole', 'Gamazole', 'Sulfamethoxazolum', 'Sulfametoxazol', 'Solfametossazolo', '4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide', 'Sulphisomezole', '5-Methyl-3-sulfanilamidoisoxazole', 'MS 53', '3-Sulphanilamido-5-methylisoxazole', '5-Methyl-3-sulphanil-amidoisoxazole', 'Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-', '3-(p-Aminophenylsulfonamido)-5-methylisoxazole', '5-Methyl-3-sulfanylamidoisoxazole', ""N'-(5-Methyl-3-isoxazolyl)sulfanilamide"", 'N1-(5-Methyl-3-isoxazolyl)sulfanilamide', ""N'-(5-Methylisoxazol-3-yl)sulphanilamide"", '3-(para-Aminophenylsulphonamido)-5-methylisoxazole', 'A047', 'SMX', 'CCRIS 567', 'Sulfametoxazol [INN-Spanish]', 'Sulfamethoxazolum [INN-Latin]', 'Sulfanilamide, N1-(5-methyl-3-isoxazolyl)-', 'CHEBI:9332', 'HSDB 3186', 'N(sup 1)-(5-Methyl-3-isoxazolyl)sulphanilamide', 'STX-608', 'EINECS 211-963-3', ""Sulfanilamide, N'-(5-methyl-3-isoxazolyl)-"", 'UNII-JE42381TNV', 'NSC 147832', 'NSC-147832', 'Ro-4-2130', 'N(sup 1)-(5-Methyl-3-isoxazolyl)sulfanilamide', '4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide', 'BRN 0226453', 'JE42381TNV', ""N'-(5-Methyl-3-isoxazole)sulfanilamide"", 'DTXSID8026064', 'Ro 6-2580/11', '4-Amino-N-(5-methyl-isoxazol-3-yl)-benzenesulfonamide', '4-AMINO-N-(5-METHYL-3-ISOXAZOYL)BENZENESULFONAMIDE', 'MFCD00010546', 'NSC147832', 'Sulfanilamide, N(1)-(5-methyl-3-isoxazolyl)-', 'CHEMBL443', 'MLS000069732', 'DTXCID006064', 'N(sup1)-(5-Methyl-3-isoxazolyl)sulfanilamide', '5-Methyl-3-sulfonylamidoisoxazole', '3-(p-Aminobenzenesulfonamido)-5-methylisoxazole', 'Ro-42130', '4-Amino-N-(5-methyl-3-isoxazolyl)-benzenesulfonamide', 'COTRIM COMPONENT SULFAMETHOXAZOLE', 'SEPTRA COMPONENT SULFAMETHOXAZOLE', 'BACTRIM COMPONENT SULFAMETHOXAZOLE', 'NCGC00016533-05', 'NCGC00186654-01', 'UROPLUS COMPONENT SULFAMETHOXAZOLE', 'CAS-723-46-6', 'SMR000058223', 'SULFATRIM COMPONENT SULFAMETHOXAZOLE', 'SULMEPRIM COMPONENT SULFAMETHOXAZOLE', 'Co-trimethoxazole component sulfamethoxazole', 'SULFAMETHOXAZOLE COMPONENT OF COTRIM', 'SULFAMETHOXAZOLE COMPONENT OF SEPTRA', 'BACTRIM DS COMPONENT SULFAMETHOXAZOLE', 'Sulfamethoxazole [USAN:USP:INN:BAN:JAN]', 'SULFAMETHOXAZOLE COMPONENT OF BACTRIM', 'SULFAMETHOXAZOLE COMPONENT OF UROPLUS', 'AZO GANTANOL COMPONENT SULFAMETHOXAZOLE', 'COTRIM D.S. COMPONENT SULFAMETHOXAZOLE', 'SULFAMETHOXAZOLE COMPONENT OF SULFATRIM', 'SULFAMETHOXAZOLE COMPONENT OF SULMEPRIM', 'SULFAMETHOPRIM COMPONENT SULFAMETHOXAZOLE', 'Sulfamethoxazole 100 microg/mL in Acetonitrile', 'SULFAMETHOXAZOLE COMPONENT OF BACTRIM DS', 'Solfametossazolo [DCIT]', 'SULFAMETHOXAZOLE COMPONENT OF AZO GANTANOL', 'SULFAMETHOXAZOLE COMPONENT OF COTRIM D.S.', '3-METHYL-1-(4-SULFOAMIDOPHENYL)-5-PYRA&', 'BACTRIM PEDIATRIC COMPONENT SULFAMETHOXAZOLE', 'SULFAMETHOXAZOLE COMPONENT OF SULFAMETHOPRIM', 'Sulfametoxazol (INN-Spanish)', 'Sulfamethoxazolum (INN-Latin)', 'SULFAMETHOXAZOLE (IARC)', 'SULFAMETHOXAZOLE [IARC]', 'SULFAMETHOXAZOLE COMPONENT OF BACTRIM PEDIATRIC', 'SULFAMETHOXAZOLE (MART.)', 'SULFAMETHOXAZOLE [MART.]', 'SULFAMETHOXAZOLE (USP-RS)', 'SULFAMETHOXAZOLE [USP-RS]', 'SULFAMETHOXAZOLE (EP MONOGRAPH)', 'SULFAMETHOXAZOLE [EP MONOGRAPH]', 'SULFAMETHOXAZOLE (USP MONOGRAPH)', 'SULFAMETHOXAZOLE [USP MONOGRAPH]', '144930-01-8', 'Sulfamethoxazole (USAN:USP:INN:BAN:JAN)', 'SR-01000000217', 'sulfametoxazolo', 'ulfamethoxazole', 'Sulfamethoxazole; 4-Amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide', '08D', 'Prestwick_453', 'Septran (Salt/Mix)', 'Septrin (Salt/Mix)', 'Sulfamethoxazole,(S)', 'Eusaprim (Salt/Mix)', 'RP-2145', 'Spectrum_000994', 'Sulfamethoxazole(USAN)', 'N1-(5-Methylisoxazol-3-yl)sulfanilamide', 'starbld0000281', 'Opera_ID_882', 'Maybridge1_007190', 'Prestwick0_000177', 'Prestwick1_000177', 'Prestwick2_000177', 'Prestwick3_000177', 'Spectrum2_000788', 'Spectrum3_000584', 'Spectrum4_000345', 'Spectrum5_000982', 'Epitope ID:114999', 'Co-trimoxazole (Salt/Mix)', 'SCHEMBL3656', 'Oprea1_114486', 'Oprea1_285680', 'BSPBio_000073', 'BSPBio_002028', 'KBioGR_000749', 'KBioSS_001474', 'SULFAMETHOXAZOLE [MI]', 'MLS001055354', 'MLS001074165', 'MLS006011871', 'BIDD:GT0731', 'DivK1c_000649', 'SPECTRUM1500550', 'SULFAMETHOXAZOLE [INN]', 'SULFAMETHOXAZOLE [JAN]', 'SPBio_000896', 'SPBio_001994', 'SULFAMETHOXAZOLE [HSDB]', 'SULFAMETHOXAZOLE [USAN]', '[(4-aminophenyl)sulfonyl](5-methylisoxazol-3-yl)amine', 'BPBio1_000081', 'SULFAMETHOXAZOLE [VANDF]', 'component of Bactrim (Salt/Mix)', 'GTPL10933', 'HMS502A11', 'HMS561O18', 'JLKIGFTWXXRPMT-UHFFFAOYSA-', 'KBio1_000649', 'KBio2_001474', 'KBio2_004042', 'KBio2_006610', 'KBio3_001528', 'J01EC01', 'STX 608', 'SULFAMETHOXAZOLE [WHO-DD]', 'SULFAMETHOXAZOLE [WHO-IP]', 'WLN: T5NOJ C1 EMSWR DZ', 'NINDS_000649', 'HMS1568D15', 'HMS1921A21', 'HMS2092K03', 'HMS2095D15', 'HMS2233L13', 'HMS3259E06', 'HMS3372M22', 'HMS3655O22', 'HMS3712D15', 'Pharmakon1600-01500550', 'BCP02881', 'HY-B0322', 'Sulfamethoxazole (JP17/USP/INN)', 'Sulfamethoxazole, analytical standard', 'Tox21_110480', 'Tox21_200353', 'BDBM50029770', 'CCG-40166', 'NSC757328', 's1915', 'SULFAMETHOXAZOLE [ORANGE BOOK]', 'AKOS000200952', 'component of Azo Gantanol (Salt/Mix)', 'Tox21_110480_1', 'BS-3542', 'DB01015', 'NC00537', 'NSC-757328', 'IDI1_000649', 'SULFAMETHOXAZOLUM [WHO-IP LATIN]', 'NCGC00016533-01', 'NCGC00016533-02', 'NCGC00016533-03', 'NCGC00016533-04', 'NCGC00016533-06', 'NCGC00016533-07', 'NCGC00016533-08', 'NCGC00016533-09', 'NCGC00016533-10', 'NCGC00016533-11', 'NCGC00016533-12', 'NCGC00016533-14', 'NCGC00016533-24', 'NCGC00021995-03', 'NCGC00021995-04', 'NCGC00021995-05', 'NCGC00257907-01', 'AC-11118', 'SY018888', 'BCP0726000283', ""N'-(5-Methyl-3-isoxazolyl)-Sulfanilamide"", 'N1-(5-methyl-3-isoxazolyl)-Sulfanilamide', 'N1-(5-Methyl-3-isoxazolyl)sulphanilamide', 'SBI-0051524.P003', 'AB00052099', 'N^1-(5-Methyl-3-isoxazolyl)-Sulfanilamide', 'NS00000268', 'SW196670-3', 'EN300-18400', 'C07315', 'D00447', 'F12027', 'AB00052099-14', 'AB00052099-16', 'AB00052099_17', 'AB00052099_18', 'Sulfamethoxazole 1000 microg/mL in Acetonitrile', ""N'-(5-METHYL-3-ISOXAZOYLYL)SULFANILAMIDE"", 'Ndimethyl1-(5-methyl-3-isoxazolyl)-Sulfanilamide', 'Q415843', 'N(1)-(5-METHYL-3-ISOXAZOLYL)SULFANILAMIDE', 'Q-201762', 'SR-01000000217-2', 'SR-01000000217-3', 'Sulfamethoxazole, VETRANAL(TM), analytical standard', '4-Amino-N-(5-methylisoxazol-3-yl)benzenesulphonamide', 'BRD-K28494619-001-05-0', 'BRD-K28494619-001-15-9', 'BRD-K28494619-001-26-6', 'Z57198677', '4-AMINO-N-(5-METHYL-3-ISOAZOLYL)BENZENESULFONAMIDE', 'Sulfamethoxazole, British Pharmacopoeia (BP) Reference Standard', 'Sulfamethoxazole, certified reference material, TraceCERT(R)', '4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide; SMX; SMZ', 'Sulfamethoxazole, European Pharmacopoeia (EP) Reference Standard', 'Sulfamethoxazole, United States Pharmacopeia (USP) Reference Standard', 'Sulfamethoxazole, Pharmaceutical Secondary Standard; Certified Reference Material', '129378-89-8', 'InChI=1/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)', 'sulfamethoxazole', 'Sulfamethoxazole', '723-46-6']"	253.052112	0.4420799999999997	positive	mcedrug	pluskal_fda_drugs_5005_F3_id
RITAVMQDGBJQJZ-FMIVXFBMSA-N	RITAVMQDGBJQJZ	CNC(=O)c1ccccc1Sc1cc2c(cc1)c(C=Cc1ccccn1)n[nH]2	CNC(=O)c1ccccc1Sc1cc2c(cc1)c(/C=C/c1ccccn1)n[nH]2	Axitinib	['Axitinib', '319460-85-0', 'AG-013736', 'Inlyta', 'AG 013736', '(E)-N-Methyl-2-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)benzamide', 'AG-13736', 'axitinibum', 'C9LVQ0YUXG', 'UNII-C9LVQ0YUXG', 'NSC-757441', 'N-methyl-2-((3-((1E)-2-(pyridin-2-yl)ethenyl)-1H-indazol-6-yl)sulfanyl)benzamide', 'DTXSID3049049', 'CHEBI:66910', 'MFCD09837898', 'NSC757441', 'N-methyl-2-({3-[(E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide', 'DTXCID8028975', '(E)-N-methyl-2-(3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-ylthio)benzamide', 'N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide', 'NSC 757441', 'NCGC00241108-01', 'S1005', 'AXITINIB (MART.)', 'AXITINIB [MART.]', 'Benzamide, N-methyl-2-((3-((E)-2-(2-pyridinyl)ethenyl)-1H-indazol-6-yl)thio)-', 'N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE', 'Benzamide, N-methyl-2-((3-((1E)-2-(2-pyridinyl)ethenyl)-1H-indazo)-6-yl)thio)-', 'BENZAMIDE, N-METHYL-2-((3-((1E)-2-(2-PYRIDINYL)ETHENYL)-1H-INDAZOL-6-YL)THIO)-', 'N-METHYL-2((3-((1E0-2-(PYRIDIN-2-YL)ETHENYL)-1H-INAZOL-6-YLSUFANYL)BENZAMIDE', 'N-methyl-2-({3-[(1E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide', 'N-methyl-2-({3-[(E)-2-(pyridin-2-yl)vinyl]-1H-indazol-6-yl}sulfanyl)benzamide', 'Axitinib [USAN]', 'CAS-319460-85-0', 'AG013736', 'Axitinib [USAN:INN:JAN]', '4agc', 'Benzamide, N-methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]-', 'N-methyl-2-((3-((E)-2-(pyridin-2-yl)ethenyl)-1H-indazol-6-yl)sulfanyl)benzamide', 'N-methyl-2-((3-((E)-2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)sulfanyl)benzamide', 'Inlyta (TN)', '4ag8', 'Axitinib (JAN/USAN)', 'AXITINIB [INN]', 'AXITINIB [JAN]', 'AXITINIB [MI]', 'AXITINIB [VANDF]', 'AG-013736;Axitinib', 'AXITINIB [WHO-DD]', 'Axitinib,AG-013736', 'MLS006010164', 'SCHEMBL172918', 'AXITINIB [ORANGE BOOK]', 'GTPL5659', 'Axitinib, >=98% (HPLC)', 'CHEMBL1289926', 'N-methyl-2-[[3-[2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide', 'SCHEMBL22930506', 'BDBM25117', 'CHEBI:94568', 'EX-A337', 'L01XE17', 'BCPP000372', '1528729-60-3', 'BCP01371', 'Tox21_113597', 'NSC799341', 'AKOS015902898', 'N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]sulfanyl]benzamide', 'Tox21_113597_1', 'AC-1539', 'BCP9000345', 'CCG-264772', 'CS-0116', 'DB06626', 'KS-1448', 'NSC-799341', 'NCGC00241108-04', 'NCGC00241108-06', 'HY-10065', 'SMR002530046', 'AM20090673', 'NS00005657', 'SW219464-1', 'D03218', 'AB01274739-01', 'AB01274739_02', 'EN300-26869010', 'SR-01000941566', 'J-502064', 'Q-200662', 'Q4830631', 'SR-01000941566-1', 'BRD-K29905972-001-01-4', 'BRD-K29905972-001-02-2', 'Z2216885372', 'N-Methyl-2-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)benzamide', 'N-Methyl-[[3[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]-benzamide', 'N-Methyl-2-((3-((1E)-2-(pyridin-2-yl)ethen-1-yl)-1H-indazol-6-yl)sulfanyl)benzamide', 'N-methyl-2-({3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-6-yl}sulfanyl)benzamide', 'N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-2H-indazol-6-yl]sulfanyl]benzamide', 'Axitinib', 'Axitinib', '319460-85-0']	386.120132	3.830530000000003	both	mcedrug	pluskal_fda_drugs_5005_F4_id
JDLSRXWHEBFHNC-UHFFFAOYSA-N	JDLSRXWHEBFHNC	CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1	CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1	ufenamate	['ufenamate', '67330-25-0', 'Butyl flufenamate', 'Butyl 2-((3-(trifluoromethyl)phenyl)amino)benzoate', 'Flufenamic acid butyl ester', 'Combec', 'butyl 2-[3-(trifluoromethyl)anilino]benzoate', '8Z7O7C1SLZ', 'Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, butyl ester', 'Flufenamic acid butyl ester;Butyl flufenamate', 'Ufenamatum [Latin]', 'Ufenamato [Spanish]', 'N-(3-Trifluoromethylphenyl)anthranilic Acid Butyl Ester', 'fenazol', 'Ufenamatum', 'Ufenamato', 'Ufenamate [INN:JAN]', 'BENZOIC ACID, 2-((3-(TRIFLUOROMETHYL)PHENYL)AMINO)-, BUTYL ESTER', 'Butyl 2-[[3-(Trifluoromethyl)phenyl]-amino]benzoate (Butyl Flufenamate)', 'Butyl 2-[[3-(Trifluoromethyl)phenyl]amino]benzoate', 'HF 264', 'UNII-8Z7O7C1SLZ', 'BRN 2768727', 'Butylflufenamat', 'Butyl o-((m-(trifluoromethyl)phenyl)amino)benzoate', 'Combec (TN)', 'Ufenamate (JAN/INN)', 'UFENAMATE [INN]', 'UFENAMATE [JAN]', 'N-(alpha,alpha,alpha-Trifluoro-m-tolyl)anthranilic acid butyl ester', 'Anthranilic acid, N-(alpha,alpha,alpha-trifluoro-m-tolyl)-, butyl ester', 'UFENAMATE [MART.]', 'EC 614-050-1', 'UFENAMATE [WHO-DD]', 'SCHEMBL36095', 'Butyl2-((3-(trifluoromethyl)phenyl)amino)benzoate', 'CHEMBL2105605', 'CHEBI:32276', 'Butyl N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilate', 'DTXSID30867269', '2-[[3-(Trifluoromethyl)phenyl]amino]benzoic Acid Butyl Ester', 'BCP20289', 'MFCD00866001', 's5261', 'AKOS015843205', 'CCG-267880', 'CS-5536', 'FLUFENAMIC ACID BUTYL ESTER [MI]', 'AC-22582', 'AS-35175', 'HY-100009', 'B5391', 'ETOFENAMATE IMPURITY B [EP IMPURITY]', 'NS00007942', 'Butyl N-(3-Trifluoromethylphenyl)anthranilate', 'D01823', 'n-Butyl N-(3-trifluoromethylphenyl)anthranilate', 'A835712', 'Butyl 2-[[3-(trifluoromethyl)phenyl]amino]benzoat', 'Q7877498', 'Benzoic acid,2-[[3-(trifluoromethyl)phenyl]amino]-,butyl ester', 'BUTYL N-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)ANTHRANILATE', 'Butyl 2-[[3-(Trifluoromethyl)phenyl]-amino]benzoate; Etofenamate Imp. B (EP); Butyl Flufenamate; Etofenamate Impurity B', 'ufenamate', 'Ufenamate', '67330-25-0']	337.128963	4.535260000000004	missing	mcedrug	pluskal_fda_drugs_5005_F4_id
FNYLWPVRPXGIIP-UHFFFAOYSA-N	FNYLWPVRPXGIIP	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1	triamterene	['triamterene', '396-01-0', '6-phenylpteridine-2,4,7-triamine', '2,4,7-Triamino-6-phenylpteridine', 'Dyrenium', 'Ademine', 'Diurene', 'Noridil', 'Pterofen', 'Pterophene', 'Taturil', 'Teridin', 'Triamteren', 'Triamteril', 'Triteren', 'Ademin', 'Dytac', 'Jatropur', 'Triampur', 'Noridyl', 'Teriam', 'Diren', 'Ditak', 'Dyren', 'Tri-Span', 'Urocaudal', 'Trispan', 'Diucelpin', '6-Phenyl-2,4,7-pteridinetriamine', 'Masuharmin', 'Triamizide', 'Triamthiazid', 'Amteren', 'Dinazide', 'Diutensat', 'Diuteren', 'Dyberzide', 'Dytenzide', 'Esiteren', 'Hidiurese', 'Hypertorr', 'Jenateren', 'Kalspare', 'Nephral', 'Renezide', 'Reviten', 'Tricilone', 'Triurene', 'Uretren', 'Anjal', 'Dazid', 'Diarol', 'Isobar', 'Trizid', 'Turfa', 'Apo-triazide', 'Thiazid Wolff', '2,4,7-Pteridinetriamine, 6-phenyl-', 'Ademin(e)', 'SK&F 8542', 'Triamterenum', 'Triamterena', 'Fluss 40', 'SALI-PUREN', '6-Phenyl-2,4,7-triaminopteridine', 'SKF 8542', 'Pteridine, 2,4,7-triamino-6-phenyl-', 'Triamterenum [INN-Latin]', 'Triamterena [INN-Spanish]', '2,4,7-Triamino-6-fenilpteridina', 'NSC 77625', 'NSC-77625', 'CCRIS 5872', 'SK-8542', 'BRN 0266723', 'HSDB 3405', 'NCI C56042', 'EINECS 206-904-3', 'UNII-WS821Z52LQ', 'SK&F-8542', 'NSC 639359', 'WS821Z52LQ', 'DTXSID6021373', 'AI3-60017', 'Triamterene (Standard)', 'NCI-C56042', 'NSC77625', 'NSC-639359', 'CHEBI:9671', 'DTXCID001373', 'Hydrene', '5-26-17-00447 (Beilstein Handbook Reference)', 'DYAZIDE COMPONENT TRIAMTERENE', 'MAXZIDE COMPONENT TRIAMTERENE', 'MFCD00006708', 'NSC639359', 'TRIAMTERENE COMPONENT OF DYAZIDE', 'TRIAMTERENE COMPONENT OF MAXZIDE', 'Triamterene [USAN:USP:INN:BAN:JAN]', 'NCGC00016016-10', 'CAS-396-01-0', 'Triazide', 'TRIAMTERENE (IARC)', 'TRIAMTERENE [IARC]', 'Triamterenum (INN-Latin)', 'Triamterena (INN-Spanish)', 'TRIAMTERENE (MART.)', 'TRIAMTERENE [MART.]', 'TRIAMTERENE (USP-RS)', 'TRIAMTERENE [USP-RS]', 'TRIAMTERENE (EP MONOGRAPH)', 'TRIAMTERENE (USP IMPURITY)', 'TRIAMTERENE [EP MONOGRAPH]', 'TRIAMTERENE [USP IMPURITY]', 'TRIAMTERENE (USP MONOGRAPH)', 'TRIAMTERENE [USP MONOGRAPH]', 'Triamterene (USAN:USP:INN:BAN:JAN)', 'Dyrenium (TN)', 'Pteridine deriv. 11', '2,4,7-Triamino-6-fenilpteridina [Italian]', 'SR-01000002968', 'Triamtereno', 'Prestwick_480', 'Triamterene Capsules', 'Dyazide (Salt/Mix)', 'Triamterenum (Latin)', 'Spectrum_000508', 'Triamterene, >=99%', 'TRIAMTERENE [MI]', 'Prestwick0_000034', 'Prestwick1_000034', 'Prestwick2_000034', 'Prestwick3_000034', 'Spectrum2_000938', 'Spectrum3_001372', 'Spectrum4_000366', 'Spectrum5_001034', 'Lopac-T-4143', 'TRIAMTERENE [INN]', 'TRIAMTERENE [JAN]', 'TRIAMTERENE [HSDB]', 'TRIAMTERENE [USAN]', 'CHEMBL585', 'T 4143', 'TRIAMTERENE [VANDF]', 'NCIOpen2_004741', 'Lopac0_001196', 'Oprea1_825704', 'SCHEMBL40707', 'BSPBio_000127', 'BSPBio_002924', 'KBioGR_000831', 'KBioSS_000988', 'TRIAMTERENE [WHO-DD]', 'MLS000069431', 'BIDD:GT0534', 'DivK1c_000433', 'SPECTRUM1500589', 'SPBio_000876', 'SPBio_002048', 'BDBM6644', 'BPBio1_000141', 'GTPL4329', 'Triamterene (JP17/USP/INN)', '2,7-Triamino-6-phenylpteridine', '6-Phenyl-2,7-triaminopteridine', 'HMS501F15', 'HY-B0575R', 'KBio1_000433', 'KBio2_000988', 'KBio2_003556', 'KBio2_006124', 'KBio3_002144', 'C03DB02', 'SKF8542', 'TRIAMTERENE [ORANGE BOOK]', 'FNYLWPVRPXGIIP-UHFFFAOYSA-N', 'NINDS_000433', 'HMS1568G09', 'HMS2092O17', 'HMS2095G09', 'HMS2232B04', 'HMS3259C08', 'HMS3263P13', 'HMS3371D10', 'HMS3652E10', 'HMS3712G09', 'Pharmakon1600-01500589', '2,7-Pteridinetriamine, 6-phenyl-', 'Pteridine,4,7-triamino-6-phenyl-', 'BCP28855', 'HY-B0575', 'Tox21_110283', 'Tox21_202021', 'Tox21_302833', 'Tox21_501196', 'CCG-40090', 'NSC757367', 's4080', 'AKOS003790819', 'Tox21_110283_1', 'DB00384', 'LP01196', 'NC00544', 'NSC-757367', 'SDCCGSBI-0051163.P004', 'IDI1_000433', 'SMP1_000147', 'NCGC00016016-01', 'NCGC00016016-02', 'NCGC00016016-03', 'NCGC00016016-04', 'NCGC00016016-05', 'NCGC00016016-06', 'NCGC00016016-07', 'NCGC00016016-08', 'NCGC00016016-09', 'NCGC00016016-11', 'NCGC00016016-12', 'NCGC00016016-13', 'NCGC00016016-14', 'NCGC00016016-15', 'NCGC00016016-16', 'NCGC00016016-18', 'NCGC00016016-28', 'NCGC00016016-29', 'NCGC00023458-03', 'NCGC00023458-04', 'NCGC00023458-05', 'NCGC00023458-06', 'NCGC00023458-07', 'NCGC00256495-01', 'NCGC00259570-01', 'NCGC00261881-01', 'AC-14066', 'AS-12471', 'SMR000059118', 'SBI-0051163.P003', 'AB00052116', 'BB 0256885', 'CS-0695001', 'EU-0101196', 'NS00010256', 'SW196688-3', 'T1288', 'Triamterene 1.0 mg/ml in Dimethyl Sulfoxide', 'D00386', 'D95706', 'EN300-119540', 'WLN: T66 BN DN GN JNJ CZ EZ HR& IZ', '2,4-DIAMINO-6-PHENYL-7-PTERIDINYLAMINE', 'AB00052116_13', 'AB00052116_14', 'A824641', 'Q221520', 'SR-01000002968-2', 'SR-01000002968-4', 'SR-01000002968-6', 'BRD-K92049597-001-05-9', 'BRD-K92049597-001-10-9', 'Z275128596', 'Triamterene, British Pharmacopoeia (BP) Reference Standard', 'Triamterene, European Pharmacopoeia (EP) Reference Standard', 'Triamterene, United States Pharmacopeia (USP) Reference Standard', 'Triamterene, Pharmaceutical Secondary Standard; Certified Reference Material', 'triamterene', 'Triamterene', '396-01-0']	253.107593	-1.1168699999999996	positive	mcedrug	pluskal_fda_drugs_5005_F4_id
AQNDDEOPVVGCPG-UHFFFAOYSA-N	AQNDDEOPVVGCPG	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1	ESMOLOL	['ESMOLOL', '81147-92-4', '103598-03-4', '(+-)-Esmolol', 'ASL 8052-001', '(+/-)-esmolol', 'UNII-MDY902UXSR', 'MDY902UXSR', 'methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate', 'Esmolol (INN)', 'Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, methyl ester', 'BRN 5287174', 'Methyl 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate', 'ASL-8052-001', 'DTXSID4022995', 'CHEBI:88206', 'SL-8052', 'methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate', 'ESMOLOL [INN]', '(+/-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate', 'Esmolol [INN:BAN]', 'methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate', 'methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate', '3-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)PROPIONIC ACID METHYL ESTER', 'BENZENEPROPANOIC ACID, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-, METHYL ESTER, (+/-)-', 'NCGC00185766-01', 'esmololum', 'SR-01000763706', '3-(4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl)-propionic acid methyl ester', '3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid methyl ester', '3-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]propionic Acid Methyl Ester', 'Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester', 'ESMOLOL [VANDF]', 'ESMOLOL [MI]', 'ESMOLOL [WHO-DD]', 'CHEMBL768', 'SCHEMBL3605', 'CHEBI:4856', 'DTXCID702995', 'GTPL7178', 'C07AB09', 'HMS2090P06', 'HMS3743M15', 'HMS3886F03', '(+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate', 'BDBM50404796', 'Methyl 3-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]propionate', 'MFCD00864566', 's5778', 'AKOS015960734', 'methyl 3-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]propanoate', 'DB00187', 'MRF-0000253', 'NCGC00185766-02', 'NCGC00185766-05', 'AC-12058', 'AC-35197', 'E1106', 'FT-0630886', 'NS00002313', 'C06980', 'D07916', 'D90594', 'AB00698516-07', 'AB00698516-09', 'AB00698516_10', 'EN300-7384765', 'L001332', 'Q418139', 'SR-01000763706-3', 'rac-methyl 3-(4-(2-hydroxy-3-(propan-2-ylamino)propoxy)phenyl)propanoate', 'Esmolol (hydrochloride)', '81161-17-3', 'ESMOLOL', 'Esmolol (hydrochloride)', '81161-17-3']	295.178358	1.0127799999999996	positive	mcedrug	pluskal_fda_drugs_5005_F4_id
UAUIUKWPKRJZJV-QPLHLKROSA-N	UAUIUKWPKRJZJV	Cc1cnc(C(=O)NC2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1	Paritaprevir	['Paritaprevir', 'Veruprevir', '1216941-48-8', 'ABT-450', 'Veruprevir anhydrous', 'ABT450', '1221573-85-8', 'Paritaprevir(ABT-450)', 'OU2YM37K86', '(2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-6-(5-methylpyrazin-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16atetradecahydrocyclopropa(E)pyrrolo(1,2-a)(1,4)diazacyclopentadecine-14a(5H)-carboxamide', '(2R,6S,13aS,14aR,16aS,Z)-N-(cyclopropylsulfonyl)-6-(5-methylpyrazine-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxamide', 'ABT 450', '(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide', '(2R,6S,13aS,14aR,16aS,Z)-N-(Cyclopropylsulfonyl)-6-(5-methylpyrazine-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide', 'Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, N-(cyclopropylsulfonyl)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-6-[[(5-methyl-2-pyrazinyl)carbonyl]amino]-5,16-dioxo-2-(6-phenanthridinyloxy)-, (2R,6S,12Z,13aS,14aR,16aS)-', 'Veruprevir [INN]', 'Paritaprevir [USAN]', 'Paritaprevir [USAN:INN]', 'UNII-OU2YM37K86', 'PARITAPREVIR [MI]', 'PARITAPREVIR [INN]', 'PARITAPREVIR [VANDF]', 'veruprevir (deprecated INN)', 'PARITAPREVIR [WHO-DD]', 'SCHEMBL3069964', 'CHEMBL3391662', 'GTPL11273', 'AMY6938', 'DTXSID601027922', 'PARITAPREVIR [ORANGE BOOK]', 'Paritaprevir(Veruprevir ABT-450)', '(2R,6S,12Z,13aR,14aR,16aS)-N-(cyclopropanesulfonyl)-6-[(5-methylpyrazine-2-carbonyl)amino]-5,16-dioxo-2-[(phenanthridin-6-yl)oxy]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide', 'EX-A2278', 's5404', 'VIEKIRAX COMPONENT PARITAPREVIR', 'AKOS025396424', 'CCG-270449', 'CS-5051', 'DB09297', 'NCGC00509859-02', 'PARITAPREVIR COMPONENT OF VIEKIRAX', 'AC-33061', 'AS-75348', 'HY-12594', 'A857160', 'EN300-21959124', '(1S,4R,6S,7Z,14S,18R)-N-(cyclopropanesulfonyl)-14-(5-methylpyrazine-2-amido)-2,15-dioxo-18-(phenanthridin-6-yloxy)-3,16-diazatricyclo[14.3.0.0,4,6]nonadec-7-ene-4-carboxamide', '(1S,4R,6S,7Z,14S,18R)-N-(cyclopropanesulfonyl)-14-(5-methylpyrazine-2-amido)-2,15-dioxo-18-(phenanthridin-6-yloxy)-3,16-diazatricyclo[14.3.0.0?,?]nonadec-7-ene-4-carboxamide', '(2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-6-{[(5-methyl-2-pyrazinyl)carbonyl]amino}-5,16-dioxo-2-(6-phenanthridinyloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide', '(2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-6-{[(5-methylpyrazin-2-yl)carbonyl]amino}-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[E]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide', 'Paritaprevir', 'Paritaprevir', '1216941-48-8']	765.294468	2.208250000000003	both	mcedrug	pluskal_fda_drugs_5005_F4_id
KEJCWVGMRLCZQQ-YJBYXUATSA-N	KEJCWVGMRLCZQQ	CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1	cefuroxime axetil	['cefuroxime axetil', 'Elobact', 'Zinat', 'Cefuroxime 1-acetoxyethyl ester', 'Ceftin', 'Cepazine', 'Cetoxil', 'Cefurax', 'Oraxim', 'Zinnat', 'Bioracef', '64544-07-6', 'CXM-AX', 'Cethixim', 'Coliofossim', 'Furoxime', 'Celocid', 'Kalcef', 'Medoxm', 'Nivador', 'Novador', 'Novocef', 'Zoref', 'CCI 15641', 'CCI-15641', 'Curocef', 'Sharox-500', 'DRG-0157', 'SN 407', 'Cefuroxime (as axetil)', 'UNII-Z49QDT0J8Z', 'Z49QDT0J8Z', 'BRN 6854419', 'CHEBI:3516', 'HSDB 8150', 'NSC-758677', 'NSC 758677', 'Cefuroxime axetil [USAN:USP:BAN:JAN]', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, 1-(acetyloxy)ethyl ester, (6R,7R)-', 'CEFUROXIME AXETIL (MART.)', 'CEFUROXIME AXETIL [MART.]', 'CEFUROXIME AXETIL (USP-RS)', 'CEFUROXIME AXETIL [USP-RS]', 'CEFUROXIME AXETIL (EP MONOGRAPH)', 'CEFUROXIME AXETIL [EP MONOGRAPH]', 'Cefuroxime axetil (USAN:USP:BAN:JAN)', 'CEFUROXIME AXETIL (USP MONOGRAPH)', 'CEFUROXIME AXETIL [USP MONOGRAPH]', 'DTXSID0022775', 'Cefuroximaxetil', 'Maxitil', 'Ceftin (TN)', '(E)-Cefuroxime Axetil', '(RS)-1-Hydroxyethyl (6R,7R)-7-(2-(2-furyl)glyoxylamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, 7(sup 2)-(Z)-(O-methyloxime), 1-acetate 3-carbamate', 'SCHEMBL721709', 'DTXCID702775', 'CEFUROXIME AXETIL [JAN]', 'CEFUROXIME AXETIL [USAN]', 'CHEMBL1095930', 'CEFUROXIME AXETIL [VANDF]', 'HMS3715J04', 'CEFUROXIME AXETIL [WHO-DD]', 'HY-B1325', 'BDBM50248197', 'Cefuroxime axetil (JP17/USP/INN)', 'MFCD00864991', 's4813', 'SN-407', 'Cefuroxime Axetil for Oral Suspension', 'AKOS015896220', 'CCG-221241', 'CEFUROXIME AXETIL [ORANGE BOOK]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-((2-furanyl(methoxyimino)acetyl)amino)-8-oxo-, 1-(acetyloxy)ethyl ester, (6R-(6alpha,7beta(Z)))-', 'CEFUROXIME 1-ACETOXYETHYL ESTER [MI]', 'CS-0013084', 'C08107', 'D00914', 'A830563', 'A834806', 'Q27293978', 'Cefuroxime Axetil, European Pharmacopoeia (EP) Reference Standard', 'Cefuroxime Axetil, United States Pharmacopeia (USP) Reference Standard', '(1RS)-1-Acetoxyethyl (6R,7R)-3-carbamoyloxymethyl-7-((Z)-2-furan-2-yl-2-(methoxyimino)acetylamino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefuroxime', '(RS)-1-Hydroxyethyl (6R,7R)-7-(2-(2-furyl)glyoxylamido)-3- (hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylate, 7(sup 2)-(Z)-(O-methyloxime), 1-acetate 3- carbamate', '[6R-[6alpha,7beta(Z)]]-3-[[(Aminocarbonyl)oxy]methyl]-7-[[2-furanyl(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 1-(acetyloxy)ethyl ester', '1-acetoxyethyl (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;Cefuroxime axetil', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3- (((aminocarbonyl)oxy)methyl)-7-((2- furanyl(methoxyimino)acetyl)amino)-8-oxo-, 1- (acetyloxy)ethyl ester, (6R-(6alpha,7beta(Z)))-', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-(((AMINOCARBONYL)OXY)METHYL)-7-((2-FURANYL(METHOXYIMINO)ACETYL)AMINO)-8-OXO-, 1-(ACETYLOXY)ETHYL ESTER, (6R-(6.ALPHA.,7.BETA.(Z)))-', 'cefuroxime axetil', 'Cefuroxime axetil', '64544-07-6']	510.105664	-0.2230099999999983	both	mcedrug	pluskal_fda_drugs_5005_F4_id
NZRDKNBIPVLNHA-UHFFFAOYSA-N	NZRDKNBIPVLNHA	CC(=O)c1cc(C(=O)O)c(O)cc1	CC(=O)c1cc(C(=O)O)c(O)cc1	5-Acetylsalicylic acid	['5-Acetylsalicylic acid', '5-acetyl-2-hydroxybenzoic acid', '13110-96-8', 'Benzoic acid,5-acetyl-2-hydroxy-', 'Benzoic acid, 5-acetyl-2-hydroxy-', '5-acetyl-2-hydroxy-benzoic acid', 'EINECS 236-037-6', '5-acetyl salicylic acid', '5-acetyl-2-hydroxybenzoicacid', 'SCHEMBL458033', 'T75Z3S63DL', 'CHEMBL3765165', '5-acetyl-2 -hydroxybenzoic acid', 'DTXSID20156896', 'CHEBI:182973', '5-Acetylsalicylic acid, AldrichCPR', 'MFCD00013978', 's4789', 'AKOS015892758', 'CCG-266429', 'PD056188', 'TS-02514', 'HY-107831', 'AM20020389', 'CS-0030707', 'NS00024145', 'T70201', 'A806202', 'W-110314', '5-Acetylsalicylic acid', '5-Acetylsalicylic acid', '13110-96-8']	180.042259	0.7211699999999999	negative	mcedrug	pluskal_fda_drugs_5005_F4_id
JLGKQTAYUIMGRK-UHFFFAOYSA-N	JLGKQTAYUIMGRK	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1	Sertaconazole	['Sertaconazole', '99592-32-2', 'Sertaconazol', 'Sertaconazolum', 'Sertaconazol [Spanish]', 'Sertaconazolum [Latin]', 'FI-7045', 'Demofix', 'Sertaconazole [INN]', '1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'UNII-72W71I16EG', 'BRN 5385663', '1-(2-((7-Chlorobenzo[b]thiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Sertaconazole (INN)', 'CHEBI:83682', '72W71I16EG', '1-(2-((7-Chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '7-Chloro-3-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethoxy-methyl)benzo(b)thiophene', 'DTXSID0048551', '(+-)-1-(2,4-Dichloro-beta-((7-chlorobenzo(b)thien-3-yl)methoxy)phenethyl)imidazole', '1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', '1H-Imidazole, 1-(2-((7-chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-', '7-Cloro-3-(1-(2,4-diclorofenil)-2-(1H-imidazol-1-il)etoxi-metil)benzo(b)tiofeno', 'Sertaconazolum (Latin)', '7-Chloro-3-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethoxy-methyl]benzo[b]thiophene', 'Sertaconazole [INN:BAN]', 'SR-05000001439', 'rac-sertaconazole', '1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole', '(RS)-sertaconazole', 'racemic sertaconazole', '(+-)-sertaconazole', '7-Cloro-3-(1-(2,4-diclorofenil)-2-(1H-imidazol-1-il)etoxi-metil)benzo(b)tiofeno [Spanish]', 'Prestwick0_001045', 'Prestwick1_001045', 'Prestwick2_001045', 'Prestwick3_001045', 'SERTACONAZOLE [MI]', 'SCHEMBL66043', 'BSPBio_000970', 'SERTACONAZOLE [VANDF]', 'SPBio_002905', 'SERTACONAZOLE [WHO-DD]', 'BPBio1_001068', 'CHEMBL1201196', 'DTXCID6028107', 'CHEBI:82866', 'D01AC14', 'G01AF19', 'JLGKQTAYUIMGRK-UHFFFAOYSA-N', 'HMS2089M16', 'BCP12180', 'HY-B0736', 'BDBM50051842', 'DL-208', 'AKOS015850283', 'AC-6939', 'DB01153', '1-[2-[(7-chlorobenzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'NCGC00179356-01', 'NCGC00179356-09', 'TS-09056', 'AB00514018', 'CS-0009631', 'FT-0631003', 'FT-0674559', 'FT-0674560', 'FT-0674561', 'NS00005415', 'D06883', 'AB00514018-07', 'AB00514018_08', 'EN300-6481081', 'Q3479994', 'SR-05000001439-1', 'BRD-A95939040-008-03-3', 'Z2194031487', '1-[2-[(7-chlorobenzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', 'rac-1-(2-((7-chloro-1-benzothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'SZ', 'Sertaconazole (nitrate)', '99592-39-9', 'Sertaconazole', 'Sertaconazole (nitrate)', '99592-39-9']	435.997067	6.478260000000004	positive	mcedrug	pluskal_fda_drugs_5005_F4_id
OBMNJSNZOWALQB-NCQNOWPTSA-N	OBMNJSNZOWALQB	C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	Grazoprevir	['Grazoprevir', 'MK-5172', '1350514-68-9', 'MK5172', 'Grazoprevir [INN]', 'MK-5172 ANHYDROUS', 'Grazoprevir anhydrous', 'MK 5172', 'Grazoprevir monohydrate', 'MK-5172 MONOHYDRATE', '8YE81R1X1J', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(33R,35S,91R,92R,5S)-5-(tert-butyl)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxamide', 'UNII-8YE81R1X1J', 'GRAZOPREVIR [MI]', 'MK-5172; Grazoprevir', 'GRAZOPREVIR [WHO-DD]', 'SCHEMBL2175313', 'CHEMBL2063090', 'C38H50N6O9S', 'GTPL11573', 'DTXSID50159234', 'CHEBI:132975', 'OBMNJSNZOWALQB-NCQNOWPTSA-N', 'EX-A2253', 'BDBM50485492', 's3728', 'AKOS030253227', 'CCG-270451', 'CS-1374', 'DB11575', 'GRAZOPREVIR COMPONENT OF ZEPATIER', 'ino[11,12-b]quinoxaline-8-carboxamide', 'ZEPATIER COMPONENT OF GRAZOPREVIR', 'NCGC00378916-02', 'AC-29227', 'AS-55861', 'HY-15298', 'MK-5172?', 'NS00073062', 'D82934', 'A887766', 'EN300-19880554', 'Zepatier [elbasvir (NS5A inhibitor) + grazoprevir]', 'Q19786991', 'Z2608566420', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0(3),(1)(2).0?,(1)?.0(1)?,(2)?]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0?,??.0?,??.0??,??]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(1R,2S)-N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-cyclopropanecarboxamide, cyclic (1-->2)-ether;MK-5172', '1356446-42-8', 'CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, (1R,2S)-', 'oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec', 'Grazoprevir hydrate', '1350462-55-3', 'MK-5172 (hydrate)', 'Grazoprevir [USAN]', '4O2AB118LA', 'Grazoprevir (USAN)', 'Grazoprevir hydrate (JAN)', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide;hydrate', 'GRAZOPREVIR HYDRATE [JAN]', 'MK 5172 hydrate', 'UNII-4O2AB118LA', 'Grazyna (TN)', 'CHEMBL3039533', 'GRAZOPREVIR HYDRATE [MI]', 'SCHEMBL18259662', 'DTXSID00159229', 'GRAZOPREVIR [ORANGE BOOK]', 'HY-15298B', 'AKOS030526434', 'CS-1376', 'GRAZOPREVIR MONOHYDRATE [WHO-DD]', 'MS-31433', 'D10639', 'A919985', '(1aR,5S,8S,10R,22aR)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-ethenylcyclopropyl)-5-(1,1-dimethylethyl)-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa(18,19)(1,10,3,6)dioxadiazacyclononadecino(11,12-b)quinoxaline-8-carboxamide hydrate', 'Cyclopropanecarboxamide, N-((((1R,2R)-2-(5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl)cyclopropyl)oxy)carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, cyclic (1->2)-ether, hydrate (1 :1) (1R,2S)-', 'CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, HYDRATE (1:1), (1R,2S)-', 'Grazoprevir', 'Grazoprevir hydrate', '1350462-55-3']	766.335998	1.893950000000004	both	mcedrug	pluskal_fda_drugs_5005_F5_id
CDAISMWEOUEBRE-UHFFFAOYSA-N	CDAISMWEOUEBRE	OC1C(O)C(O)C(O)C(O)C1O	OC1C(O)C(O)C(O)C(O)C1O	inositol	['inositol', 'myo-inositol', 'Scyllo-inositol', 'epi-Inositol', 'Muco-Inositol', 'Allo-inositol', 'i-Inositol', '87-89-8', 'meso-Inositol', 'D-chiro-Inositol', 'Neo-inositol', '643-12-9', '1L-Chiro-inositol', 'D-(+)-chiro-Inositol', 'cis-Inositol', '488-59-5', '1D-Chiro-inositol', 'Myoinositol', 'Scyllitol', 'Cyclohexane-1,2,3,4,5,6-hexaol', '6917-35-7', '488-58-4', 'cyclohexane-1,2,3,4,5,6-hexol', 'Quercinitol', '551-72-4', 'mesoinositol', 'Cocositol', 'Meat sugar', 'Myoinosite', 'Dambose', 'chiro-inositol', '41546-34-3', 'Inositene', 'Inositina', 'L-chiro-Inositol', 'Phaseomannite', 'Inosital', 'Inosite', 'Inositol, myo-', 'Iso-inositol', 'Cyclohexitol', 'Phaseomannitol', '643-10-7', 'Mesoinosit', 'Mesoinosite', 'Scyllite', 'Mesovit', 'Nucite', 'Mesol', '488-55-1', 'Cyclohexanehexol', 'D-chiro Inositol', 'Inositol, meso-', 'cis-1,2,3,5-trans-4,6-Cyclohexanehexol', 'D-myo-Inositol', '488-54-0', 'Bios I', 'Insitolum', 'Isoinositol', 'L-(-)-chiro-Inositol', '(-)-Inositol', '576-63-6', 'd-Inositol', 'L-Inositol', 'L-myo-Inositol', 'Inositol, allo-', 'Inositol, muco-', 'Inositol, i-', 'Inositol, scyllo-', 'Inositol (VAN)', 'alloinositol', 'neoinositol', 'Hexahydroxycyclohexane', 'Levoinositol', 'scyllo-Cyclohexanehexol', '1D-myo-Inositol', '1L-myo-Inositol', 'Inositol, cis-', 'Inositol, epi-', 'Inositol, neo-', 'epi-Cyclohexanehexol', '(+)-Inositol', '1,2,3,4,5,6-Cyclohexanehexol', '(-)-chiro-Inositol', 'ELND005', 'Rat antispectacled eye factor', '(1R,2R,3S,4R,5r,6S)-cyclohexane-1,2,3,4,5,6-hexaol', 'CCRIS 6745', '1,2,3,5-trans-4,6-Cyclohexanehexol, cis-', '38876-99-2', 'AZD 103', 'Chiro-inositol, (-)-', 'Inositol, myo', '(1R,2R,3S,4S,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', 'MFCD00077932', '(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol', '1,3,5/2,4,6-Hexahydroxycyclohexane', '(1R,2R,3R,4R,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', '1-L-chiro-Inositol', 'Inositol, D-chiro-', '(+)-Chiro-Inositol', 'CHEBI:17268', 'AI3-16111', 'NSC8101', '1,3,5/2,4,6-cyclohexanehexol', '1,2,3,5/4,6-Cyclohexanehexol', 'NSC 8101', 'NSC-8101', 'Chiro-inositol, (+)-', '(1R,2R,3R,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE', 'MFCD00065455', 'NSC-25142', 'NSC-55551', 'NSC404118', 'myo-Inositol;meso-Inositol', '1,2,3,4,5,6-Hexahydroxycyclohexane', 'NSC 404118', 'NSC-404118', 'J101.890F', 'J101.891D', '(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol', '63GQX5QW03', '8LQ63P85IC', '9O6Y5O4P9W', 'ELND-005', 'R1Y9F3N15A', '(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', 'DTXSID7023146', 'CHEBI:10642', 'CHEBI:23927', 'CHEBI:27372', 'CHEBI:27987', 'AZD-103', '4661D3JP8D', '6R79WV4R10', 'M94176HJ2F', 'Inositol (VAN8C', 'NSC45517', 'NSC55551', 'NSC55552', 'NSC-55552', 'NSC-55558', '1VS4X81277', 'NSC-103959', 'NSC-127230', 'INS', 'NCGC00159409-02', '(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol', '(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol', '4L6452S749', '587A93P465', 'Inositol, myo- (8CI)', 'MYO-INOSITOL-1,2,3,4,5,6-D6', '1,3,4,5,6-Cyclohexanehexol', '1,3,5/4,6-Cyclohexanehexol', 'DTXCID2065254', '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol', '1,2,4/3,5,6-cyclohexanehexol', '(1R,2R,3S,4S,5S,6R)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL', 'rel-(1r,2r,3r,4r,5r,6r)-Cyclohexane-1,2,3,4,5,6-hexaol', 'rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexaol', 'Mouse antialopecia factor', '1,2,3,4,5,6-Cyclohexanehexol #', 'cis-1,2,3,4,5,6-cyclohexanehexol', 'CAS-87-89-8', 'cis-1,3,5-trans-4,6-Cyclohexanehexol', 'SMR000857145', 'SMR000857319', 'SMR000857320', 'ELND 005', 'SR-05000001655', 'EINECS 201-781-2', 'inositols', 'UNII-63GQX5QW03', 'UNII-8LQ63P85IC', 'UNII-9O6Y5O4P9W', 'UNII-R1Y9F3N15A', 'Matezodambose', 'an inositol', 'Inositol [Nonspecific isomer]', 'UNII-4661D3JP8D', 'UNII-6R79WV4R10', 'UNII-M94176HJ2F', 'Muscle sugar', 'inositol myo-', 'UNII-1VS4X81277', '4irx', 'Inositol, chiro-', 'rac-chiro-inositol', 'UNII-4L6452S749', 'UNII-587A93P465', 'Inosital (TN)', 'Inositol (NF)', 'CBU', 'EINECS 207-681-5', 'EINECS 207-682-0', 'EINECS 209-000-7', 'EINECS 211-393-5', 'EINECS 211-394-0', 'EINECS 230-024-9', 'NSC 25142', 'EPIINOSITOL', '(+)-Epi-Inositol', 'CHIRO-INOSITOLS', 'allo-Inositol, 97%', 'Inositol [USAN:NF]', 'INOSITOL, MESO', 'Spectrum_001595', '2os9', 'INOSITOL [INCI]', 'INOSITOL [USAN]', 'INOSITOL [FCC]', 'INOSITOL [INN]', 'orthorhombic myo-inositol', 'D-(+)-Chiro Inositol', 'DL-CHIRO-INOSITOL', 'INOSITOL [MI]', 'INOSITOL (D)', 'INOSITOL (L)', 'INOSITOL [VANDF]', 'Spectrum3_001053', 'Spectrum4_001193', 'Spectrum5_000961', 'myo-Inositol, >=99%', 'INOSITOL [MART.]', 'bmse000102', 'bmse000103', 'bmse000113', 'bmse000901', 'bmse000922', 'Epitope ID:144993', 'INOSITOL [USP-RS]', 'INOSITOL [WHO-DD]', 'scyllo-Inositol, >=98%', 'SCHEMBL5831', 'SCHEMBL5832', 'SCHEMBL5969', 'NCIOpen2_008191', 'BSPBio_002606', 'KBioGR_001885', 'KBioSS_002075', 'MLS001332377', 'MLS001332378', 'MLS001335965', 'MLS001335966', 'MLS001335967', 'MLS001335968', 'SCHEMBL187278', 'SCHEMBL187397', 'SCHEMBL187796', 'SCHEMBL188106', 'SCHEMBL188237', 'SCHEMBL491333', 'SCHEMBL959404', 'SCHEMBL959405', 'CHEMBL278373', 'CHEMBL468154', 'GTPL4495', 'GTPL4645', 'GTPL4648', 'GTPL4649', 'MEGxp0_001817', 'SCHEMBL1055883', 'SCHEMBL4748543', 'SCHEMBL6378921', 'SCHEMBL6468882', 'SCHEMBL6791918', 'CHEMBL1222251', 'CHEMBL1231671', 'CHEMBL1950780', 'CHEMBL3976780', 'SCHEMBL12371461', 'SCHEMBL12377889', 'SCHEMBL12411898', 'SCHEMBL12711208', 'SCHEMBL12735687', 'SCHEMBL13058696', 'SCHEMBL13114115', 'SCHEMBL13114116', 'SCHEMBL13114128', 'SCHEMBL13207905', 'SCHEMBL13580047', 'SCHEMBL14542470', 'SCHEMBL21388397', 'ACon1_002457', 'CHEBI:22357', 'CHEBI:23311', 'CHEBI:24848', 'CHEBI:25492', 'CHEBI:27374', 'D-(+)-chiro-Inositol, 95%', 'KBio2_002075', 'KBio2_004643', 'KBio2_007211', 'KBio3_001826', 'L-(-)-chiro-Inositol, 95%', 'DTXSID30110000', 'DTXSID50905091', 'myo-Inositol, p.a., 98.0%', 'CDAISMWEOUEBRE-GNIYUCBRSA-N', 'CDAISMWEOUEBRE-GPIVLXJGSA-N', 'CDAISMWEOUEBRE-LOLGQZEGSA-N', 'CDAISMWEOUEBRE-NIPYSYMMSA-N', 'CDAISMWEOUEBRE-OQYPVSDDSA-N', '1,2,3,4,5/6-cyclohexanehexol', '1,2,3,4/5,6-cyclohexanehexol', '1,2,3/4,5,6-cyclohexanehexol', '1,2,4,5/3,6-cyclohexanehexol', 'DTXSID101028818', 'DTXSID101028820', 'DTXSID201028823', 'DTXSID301028826', 'DTXSID601028825', 'DTXSID901028824', 'HMS2091N13', 'HMS2230N03', 'HMS2235H05', 'HMS2235M23', 'HMS3369B06', 'HMS3369F20', 'HMS3373E05', 'Pharmakon1600-01500352', 'D-CHIRO-INOSITOL [USP-RS]', 'D-CHIRO-INOSITOL [WHO-DD]', 'BCP25172', 'HY-B1411', 'HY-N3021', 'MYO-INOSITOL [EP MONOGRAPH]', 'NSC25142', 'NSC55558', 'Tox21_111642', 'Tox21_302035', 'CCG-36096', 'cis-Inositol, >=98.0% (TLC)', 'MFCD00003863', 'MFCD00272608', 'MFCD00799555', 'MFCD00799556', 'MFCD01321249', 'NSC 55552', 'NSC 55558', 'NSC-45517', 'NSC103959', 'NSC127230', 'NSC757076', 's4530', 'epi-Inositol, >=98.0% (HPLC)', '1,2,3,4,5,6/0-cyclohexanetetrol', 'AKOS006240678', 'AKOS006332036', 'AKOS015895894', 'AKOS015912905', 'AKOS015912934', 'AKOS015960429', 'AKOS015960633', 'AKOS015994742', 'AKOS024318869', 'AKOS027320475', 'AKOS027327401', 'Tox21_111642_1', 'CS-4782', 'CS-W010757', 'CS-W017225', 'DB03106', 'DB13178', 'DB15350', 'HY-W010041', 'HY-W016509', 'HY-W021265', 'HY-W127726', 'J9.771C', 'KS-1284', 'KS-1420', 'NSC 103959', 'NSC 127230', 'NSC-757076', 'SB44732', 'SB45039', 'SB46764', 'SB46855', 'D-chiro-Inositol, >=98.0% (HPLC)', 'NCGC00159409-03', 'NCGC00159409-04', 'NCGC00159409-07', 'NCGC00169828-01', 'NCGC00178580-01', 'NCGC00178580-03', 'NCGC00255362-01', 'AC-11070', 'AS-10616', 'AS-68396', 'AS-68424', 'cyclohexane-1R,2R,3S,4S,5R,6S-hexol', 'LS-13189', 'NCI60_041778', 'SY060836', 'myo-Inositol, purum, >=98.0% (HPLC)', 'rac-chiro-1,2,3,4,5,6-cyclohexanehexol', 'SBI-0051369.P003', 'cis-1,2,4-trans-3,5,6-Cyclohexanehexol', 'HY-121962', 'J101.888D', 'J101.889B', 'J101.892B', 'myo-Inositol, for microbiology, >=99.0%', 'CS-0023004', 'CS-0039882', 'CS-0083766', 'CS-0185922', 'CS-0369552', 'FT-0627237', 'FT-0632208', 'FT-0632209', 'FT-0632730', 'FT-0652045', 'FT-0670351', 'FT-0670357', 'FT-0693444', 'FT-0693614', 'I0040', 'I0628', 'I0629', 'I0630', 'I0631', 'I0632', 'I0633', 'NS00007581', 'NS00074234', 'NS00079417', 'NS00079658', 'NS00080052', 'NS00080101', 'NS00080335', 'S6176', 'EN300-82941', 'myo-Inositol, BioUltra, >=99.5% (HPLC)', 'myo-Inositol, SAJ special grade, >=99.0%', 'myo-Inositol, Vetec(TM) reagent grade, 99%', 'C00137', 'C06151', 'C06152', 'C06153', 'C19891', 'D08079', 'D78450', 'D91187', 'D91188', 'D91189', 'E78671', 'EN300-658805', 'F19572', 'I-6500', 'M01914', 'T72516', 'AB00051982_13', 'EN300-7361851', 'EN300-7411506', 'A834712', 'A836375', 'A866896', 'EN300-19631206', 'EN300-19632288', 'EN300-25914216', 'Q407997', 'Q743661', 'Q-201583', 'Q2838375', 'Q2974313', 'Q3011024', 'Q3023527', 'Q3205874', 'Q3331426', 'Q3347078', 'Q3589114', 'SR-05000001655-1', 'SR-05000001655-5', 'W-202861', 'W-202862', 'W-203081', 'W-203168', 'W-203392', '1,2,4/3,5,6-Cyclohexane-1,2,3,4,5,6-hexol', '7B0CEF84-D9CE-4A88-AA7D-EC50C89387A5', '1D7A27BF-6060-4FA9-AC46-3BD18DBA406E', '220128F1-89BF-442D-AD6D-E6D1EA7BA625', 'Z1486007281', '(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexaol', '(1R,2S,3r,4R,5S,6r)-cyclohexane-1,2,3,4,5,6-hexol', '(1R,2S,3s,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol', 'Inositol, United States Pharmacopeia (USP) Reference Standard', 'myo-Inositol, European Pharmacopoeia (EP) Reference Standard', '1,2,3,4,5,6-Cyclohexanehexol, (cis,cis,cis,trans,cis,trans)- #', '1,2,3,4,5,6-cyclohexanehexol, (1alpha,2alpha,3alpha,4beta,5alpha,6beta)', 'Inositol, Pharmaceutical Secondary Standard; Certified Reference Material', '1.ALPHA.,2.ALPHA.,3.BETA.,4.ALPHA.,5.BETA.,6.BETA.-CYCLOHEXANEHEXOL', '2H3', 'myo-Inositol, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture', 'inositol', 'i-Inositol', '87-89-8']	180.063388	-3.834600000000001	missing	mcedrug	pluskal_fda_drugs_5005_F5_id
VWVKUNOPTJGDOB-BDHVOXNPSA-N	VWVKUNOPTJGDOB	CCc1ccc(Cc2cc3c(cc2)COC32OC(CO)C(O)C(O)C2O)cc1	CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	TOFOGLIFLOZIN	"['TOFOGLIFLOZIN', '903565-83-3', 'CSG 452', 'Tofogliflozin [INN]', 'apleway', 'CSG452', 'Tofogliflozin anhydrous', 'CSG-452', 'R-7201', '903565-83-3 (free)', ""(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol"", '554245W62T', ""(1s,3'r,4's,5's,6'r)-6-(4-ethylbenzyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3h-spiro[isobenzofuran-1,2'-pyran]-3',4',5'-triol"", ""Spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol,6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-,(1S,3'R,4'S,5'S,6'R)-"", 'deberza', 'Tofogliflozin anyhydrous', 'RO4998452', 'RO-4998452', 'UNII-554245W62T', 'TOFOGLIFLOZIN [MI]', 'EC 619-989-0', 'SCHEMBL903156', 'TOFOGLIFLOZIN [WHO-DD]', 'GTPL9395', 'CHEMBL2110731', 'DTXSID90238097', 'CHEBI:136041', 'BDBM50396779', 'AKOS027250822', 'DB11824', 'compound 16d [PMID: 22889351]', 'NCGC00485920-01', 'AC-31468', 'Q27261271', ""(1S,3'R,4'S,5'S,6'R)-6-((4-Ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-spiro(isobenzofuran-1(3H), 2'-(2H)pyran)-3',4',5'-triol"", ""(1S,3'R,4'S,5'S,6'R)-6-((4-ETHYLPHENYL)METHYL)-6'-(HYDROXYMETHYL)-3',4',5',6'-TETRAHYDRO-3H-SPIRO(2-BENZOFURAN-1,2'-PYRAN)-3',4',5'-TRIOL"", 'Tofogliflozin (hydrate)', '1201913-82-7', 'TOFOGLIFLOZIN', 'Tofogliflozin (hydrate)', '1201913-82-7']"	386.172939	0.7230499999999993	both	mcedrug	pluskal_fda_drugs_5005_F5_id
OZLPUNFFCJDMJD-UHFFFAOYSA-N	OZLPUNFFCJDMJD	CC[N+](CC)(CC)CCOc1c(OCC[N+](CC)(CC)CC)c(OCC[N+](CC)(CC)CC)ccc1	CC[N+](CC)(CC)CCOc1c(OCC[N+](CC)(CC)CC)c(OCC[N+](CC)(CC)CC)ccc1	Triethylgallamine	"['Triethylgallamine', '7006-17-9', 'Lopac G-8134', 'UNII-VYJ027LZ05', 'Flaxedil', 'VYJ027LZ05', 'Gallamine triiodoethylate', 'CHEMBL360055', ""Ethanaminium, 2,2',2''-(benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethyl-"", 'Gallamine iodide', ""2,2',2''-(1,2,3-Benzenetriyltrisoxy)tris(N,N,N-triethylethanaminium)"", '2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium', 'Triiodoethylate de gallamine', ""2,2',2''-(benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethylethan-1-aminium)"", 'CAS-65-29-2', 'NCGC00163245-01', 'gallamine-triethiodide', 'Gallamine Triethiiodide', 'Spectrum_000823', 'Prestwick0_000157', 'Prestwick1_000157', 'Prestwick2_000157', 'Prestwick3_000157', 'Spectrum2_001078', 'Spectrum3_000439', 'Spectrum4_000561', 'Spectrum5_000748', 'Lopac G 8134', 'Lopac-G-8134', 'Lopac0_000550', 'BSPBio_000294', 'BSPBio_002058', 'GTPL356', 'KBioGR_000962', 'KBioSS_001303', 'DivK1c_000650', 'SPBio_001096', 'SPBio_002233', 'BPBio1_000324', 'DTXSID5048392', 'SCHEMBL12638600', 'CHEBI:94609', 'KBio1_000650', 'KBio2_001303', 'KBio2_003871', 'KBio2_006439', 'KBio3_001278', 'NINDS_000650', 'HMS2089F21', 'BDBM50149891', 'CCG-204640', 'IDI1_000650', 'NCGC00015482-01', 'NCGC00015482-02', 'NCGC00015482-03', 'NCGC00015482-04', 'NCGC00015482-05', 'NCGC00015482-16', 'NCGC00162183-01', 'SBI-0050533.P004', 'AB00053799', 'NS00069351', 'AB00053799-08', 'AB00053799-09', 'AB00053799_10', 'AB00053799_11', 'L001056', 'Q27077765', '2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethylammonium', '2-[2,6-bis(2-triethylammonioethoxy)phenoxy]ethyl-triethyl-azanium', '2-[2,6-bis(2-triethylazaniumylethoxy)phenoxy]ethyl-triethylazanium', ""2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium)"", ""2,2'',2''''-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]"", 'GALLAMINE TRIETHIODIDE', '65-29-2', 'Benzcurine iodide', 'Remyolan', 'Syncurarine', 'Benzkurin', 'Pirolakson', 'Sincurarine', 'Gallaflex', 'Parexyl', 'Pyrolaxon', 'Relaxan', 'Retensin', 'Tricuran', 'Gallamin triethiodide', 'Gallamone triethiodide', 'Gallamoni jodidum', 'Miowas G', 'Gallaminii iodidum', 'Gallamine-3ETI', 'Fourneau 2559', 'Gallamini triethiodidum', 'Gallaminum triaethjodidum', 'Gallaminum triaethoiodatum', 'Gallamina triodoetilato', 'Triethiodure de gallamine', 'Triethioduro de galamina', 'HL 8583', 'RP 3697', 'HSDB 3229', 'EINECS 200-605-1', 'Gallamini triethiodidum [INN-Latin]', 'F 2559', 'NSC 102690', 'Triethiodure de gallamine [INN-French]', 'Triethioduro de galamina [INN-Spanish]', '1,2,3-Tris(diethylaminoethoxy)benzene triethiodide', 'DTXSID5023089', 'UNII-Q3254X40X2', '1,2,3-Tris(2-diethylaminoethoxy)benzene triethiodide', '1,2,3-Tri(beta-diethylaminoethoxy)benzene triethiodide', '(v-Phenenyltris(oxyethylene))tris(triethylammoniumiodide)', '1,2,3-Tris(2-triethylammonium ethoxy)benzene triiodide', '(v-Phenenyltris(oxyethylene))tris(triethylammonium iodide)', '1,2,3-Tris(2-diethylaminoethoxy)benzene tris(ethyliodide)', 'Pyrogallol 1,2,3-(diethylaminoethyl ether) trisethyl iodide', 'Tri(beta-diethylaminoethoxy)-1,2,3-benzene tri-iodoethylate', 'Triiodoethylate of tri(diethylaminoethyloxy)-1,2,3-benzene', '(v-Phenenyltris(oxyethylene))tris(triethylammonium) triiodide', 'Pyrogallol 1,2,3-(diethylaminoethyl ether) tris(ethyliodide)', 'Ammonium, (v-phenenyltris(oxyethylene))tris(triethyl-, triiodide', 'NSC-102690', 'Q3254X40X2', ""2,2',2''-(1,2,3-Benzenetriyltris(oxy))tris(N,N,N-triethylethanaminium) triiodide"", '3697 R.P.', ""Ethanaminium, 2,2',2''-(1,2,3-benzenetriyltris(oxy))tris(N,N,N-triethyl)-, triiodide"", ""Ethanaminium, 2,2',2''-(1,2,3-benzenetriyltris(oxy))tris(N,N,N-triethyl-, triiodide"", 'DTXCID303089', 'Triiodure de tri(beta-triethylammoniumethoxy)-1,2,3 benzene', '3.697 R.P.', 'Ammonium, (v-phenenyltris(oxyethylene)tris(triethyl-, triiodide', 'Tri(iodoethylate) de tri (beta diethylaminoethoxy)-1,2,3 benzene', 'Gallamine triethiodide [USP:INN]', 'Flacedil', 'Gallamin', '2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium;triiodide', 'Gallamonium Iodide', ""2,2',2''-(benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethylethan-1-aminium) iodide"", ""2,2',2''-(Benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethylethanaminium) iodide"", 'Gallamine triethiodide [INN]', 'Gallamine triethiodide (USP:INN)', 'Gallamina triodoetilato [DCIT]', 'Gallamini triethiodidum (INN-Latin)', 'Gallamine Triethyl Iodide', 'GALLAMINE TRIETHIODIDE (MART.)', 'GALLAMINE TRIETHIODIDE [MART.]', 'Triethiodure de gallamine (INN-French)', 'Triethioduro de galamina (INN-Spanish)', 'Flaxedil (TN)', 'Triiodoethylate de gallamine [French]', ""ETHANAMINIUM, 2,2',2''-(BENZENE-1,2,3-TRIYLTRIS(OXY))TRIS(N,N,N-TRIETHYL-, TRIIODIDE"", 'Iodide, Gallamonium', 'GALLAMINE TRIETHIODIDE (USP IMPURITY)', 'GALLAMINE TRIETHIODIDE [USP IMPURITY]', 'Triethiodide, Gallamine', 'SR-01000075317', 'Iodide, Gallamine Triethyl', 'Triethyl Iodide, Gallamine', '[v-Phenenyltris(oxyethylene)]tris[triethylammonium] triiodide', 'Gallamine triethiodide (USP)', 'gallamine (base)', 'Triiodure de tri(beta-triethylammoniumethoxy)-1,2,3 benzene [French]', 'Gallamin triethiodid', 'Tri(iodoethylate) de tri (beta diethylaminoethoxy)-1,2,3 benzene [French]', 'Prestwick_237', 'gallaminum triethoidatum', 'Trietioduro de galamina', 'G 8134', 'triiodoAthylate de gallamine', ""Ethanaminium, 2,2',2'-(1,2,3-benzenetriyltris(oxy))tris(N,N,N-triethyl)-, triiodide"", 'CHEMBL1200993', 'HMS502A12', 'Gallamine triethiodide (Flaxedil)', 'M03AC02', 'REEUVFCVXKWOFE-UHFFFAOYSA-K', 'HMS1568O16', 'HMS2091H09', 'HMS2095O16', 'HMS3261N21', 'HMS3656G04', 'HMS3712O16', 'HMS3884B21', 'GALLAMINE TRIETHIODIDE [MI]', 'HY-B0416', 'Tox21_112040', 'Tox21_500550', 'CCG-40105', 'GALLAMINE TRIETHIODIDE [HSDB]', 'MFCD00011832', 's2471', 'GALLAMINE TRIETHIODIDE [VANDF]', 'AKOS026749935', 'Tox21_112040_1', 'DB00483', 'GALLAMINE TRIETHIODIDE [WHO-DD]', 'GALLAMINE TRIETHIODIDE [WHO-IP]', 'LP00550', ""2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium) triiodide"", 'NCGC00015482-07', 'NCGC00093937-01', 'NCGC00261235-01', 'AS-57694', 'GALLAMINE TRIETHIODIDE [ORANGE BOOK]', 'EU-0100550', 'G0554', 'NS00041180', 'SW196544-3', 'GALLAMINI TRIETHIODIDUM [WHO-IP LATIN]', 'C76041', 'D02292', 'Q3094785', 'SR-01000075317-1', 'SR-01000075317-3', 'SR-01000075317-6', 'W-104798', 'Z1546616201', '(V-PHENENYLTRIS(OXYETHYLENE))TRIS(TRIETHYLAMMONIUM TRIIODIDE)', '(V-PHENENYLTRIS(OXYETHYLENE))TRIS(TRIETHYLAMMONIUM)IODIDE', 'Gallamine triethiodide, European Pharmacopoeia (EP) Reference Standard', 'Gallamine triethiodide, United States Pharmacopeia (USP) Reference Standard', '(2-{2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy}ethyl)triethylazanium triiodide', '6B,7A-DIHYDRO-7H-CYCLOPROP[A]ACENAPHTHYLENE-7-CARBOXYLICACIDETHYLESTER', 'Gallamine triethiodide, >=98% (TLC), powder, muscarinic receptor antagonist', 'Triethylgallamine', 'Gallamine Triethiodide', '65-29-2']"	510.461822	4.065270000000005	missing	mcedrug	pluskal_fda_drugs_5005_F5_id
TYZROVQLWOKYKF-ZDUSSCGKSA-N	TYZROVQLWOKYKF	CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1	CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1	linezolid	['linezolid', '165800-03-3', 'Zyvox', '(S)-N-((3-(3-fluoro-4-morpholinophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide', 'PNU-100766', 'Zyvoxid', 'U-100766', 'Zyvoxam', 'PNU 100766', 'C16H20FN3O4', 'Zivoxid', 'U 100766', 'HSDB 7478', 'UNII-ISQ9I6J12J', 'ISQ9I6J12J', 'N-(((S)-3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide', 'DTXSID5046489', 'CHEBI:63607', 'U-100,766', 'Acetamide, N-[[(5S)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-', 'N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide', 'PNU100766', 'CHEMBL126', 'N-[[(5S)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide', 'DTXCID3026489', 'MFCD00937825', 'Acetamide, N-((3-(3-fluoro-4-(4-morpholinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-, (S)-', 'ZLD', 'LINEZOLID (MART.)', 'LINEZOLID [MART.]', 'LINEZOLID (USP-RS)', 'LINEZOLID [USP-RS]', 'N-{[(5s)-3-(3-Fluoro-4-Morpholin-4-Ylphenyl)-2-Oxo-1,3-Oxazolidin-5-Yl]methyl}acetamide', 'LINEZOLIDE', 'LINEZOLID (USP MONOGRAPH)', 'LINEZOLID [USP MONOGRAPH]', 'Zyvoxa', 'Acetamide, N-(((5S)-3-(3-fluoro-4-(4-morpholinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-', 'N-[[(5S)-3-(3-fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]acetamide', 'SMR000466335', 'Zyvox (TN)', 'N-[[(5S)-3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide', 'SR-01000759376', 'Linezolid & VRC3375', 'Linezolidum', 'Linezoid', 'Linezolid (JAN/USAN/INN)', 'Linezolid [USAN:INN:BAN]', 'N-[[(S)-3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl]methyl]acetamide', '(S)-N-[[3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl]methyl]acetamide', 'NCGC00164628-01', 'Linezolid (Zyvox)', 'N-(((5S)-3-(3-fluoro-4-(morpholin-4-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl)methyl)acetamide', 'N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide', 'N-{[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide', 'N-((3-(3-fluoro-4-morpholinylphenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide', '111GE017', 'CPD000466335', 'NDA 21-130 Zyvox (linezolid tablets)', 'LINEZOLID [INN]', 'LINEZOLID [JAN]', 'LINEZOLID [MI]', 'LINEZOLID [HSDB]', 'LINEZOLID [USAN]', 'LINEZOLID [VANDF]', '(S)-N-[[3-(3-fluoro-4-morpholinylphenyl)-2-oxo-5-oxazolidinyl]methyl]acetamide', 'LINEZOLID [WHO-DD]', 'SCHEMBL5027', 'MLS000759444', 'MLS001424075', 'BIDD:GT0404', 'Benzotriazol-2-yl-acetonitrile', 'cid_441401', 'Linezolid (PNU-100766)', 'LINEZOLID [ORANGE BOOK]', 'Linezolid, >=98% (HPLC)', 'NDA 21-131 Zyvox for injection (linezolid injection)', 'GTPL10827', 'J01XX08', 'HMS2051F08', 'HMS2089K06', 'HMS3260C14', 'HMS3713K10', 'NDA 21-132 Zyvox oral suspension (linzolid oral suspension)', 'BCP05586', 'Tox21_112246', 'Tox21_500096', 'BDBM50116067', 'HB4443', 's1408', 'AKOS016340522', 'AM84567', 'BCP9000855', 'CCG-101009', 'CS-0756', 'DB00601', 'KS-1178', 'NC00259', 'Linezolid 100 microg/mL in Acetonitrile', 'NCGC00260781-01', 'NCGC00263531-03', 'NCGC00263531-05', 'NCGC00263531-10', 'HY-10394', 'CAS-165800-03-3', 'L0362', 'NS00008464', 'SW197639-3', 'C08146', 'D00947', 'AB00639994-06', 'AB00639994-08', 'AB00639994-09', 'AB00639994_10', 'AB00639994_11', 'A810662', 'Q411377', 'Q-201308', 'SR-01000759376-4', 'SR-01000759376-5', 'SR-01000759376-11', 'Z1515385084', 'LINEZOLID IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'Linezolid, United States Pharmacopeia (USP) Reference Standard', '(S)-N-((3-fluoro-4-morpholinophenyl)-2-oxaoxazolidin-5-yl)methyl)acetamide', 'Linezolid, Pharmaceutical Secondary Standard; Certified Reference Material', '(Linezolid)N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide', '(S)-N-((3-(3-fluoro-4-(4-morpholinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide', '(S)-N-[ [3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]-acetamide', '(S)-N-[[3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide', 'N-(((5S)-3-(3-fluoro-4-(4-morpholinyl)phenyl)-2-oxo-5-oxazolidinyl)acetamide', 'N-[(R)-3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide', 'N-[(S)-3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide', 'N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide', 'N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide(linezolid)', '(S)-3-(3-Fluoro-4-morpholin-4-yl-phenyl)-5-[(1-hydroxy-ethylamino)-methyl]-oxazolidin-2-one', 'N-((S)-2-oxo-3-(S)-2,3,3a,4-tetrahydro-1H-benzo[b]pyrrolo[1,2-d][1,4]oxazin-7-yl-oxazolidin-5-ylmethyl)-acetamide', 'N-[[(5S)-3-(3-fluoranyl-4-morpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide', 'linezolid', 'Linezolid', '165800-03-3']	337.143784	0.3623800000000003	both	mcedrug	pluskal_fda_drugs_5005_F5_id
MCIACXAZCBVDEE-CUUWFGFTSA-N	MCIACXAZCBVDEE	CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1	Ertugliflozin	['Ertugliflozin', '1210344-57-2', 'PF-04971729', 'Steglatro', 'PF04971729', 'MK-8835', 'PF 04971729', '(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'UNII-6C282481IP', '(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'PF-04971729-00', '6C282481IP', 'CHEMBL1770248', 'PF 04971729-00', '1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-beta-L-idopyranose', '(1S,2S,3S,4R,5S)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol', '5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol', 'beta-L-Idopyranose, 1,6-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-5-C-(hydroxymethyl)-', '(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'beta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-', 'Ertugliflozin [USAN:INN]', 'ertugliflozina', 'ertugliflozine', 'ertugliflozinum', '(1S,2S,3S,4R,5S)-5-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-(HYDROXYMETHYL)-6,8-DIOXABICYCLO(3.2.1)OCTANE-2,3,4-TRIOL', '(1s,2s,3s,4r,5s)-5-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-hydroxymethyl-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'ERTUGLIFLOZIN [MI]', 'ERTUGLIFLOZIN [INN]', 'Ertugliflozin (USAN/INN)', 'ERTUGLIFLOZIN [USAN]', 'SCHEMBL181047', 'ERTUGLIFLOZIN [WHO-DD]', 'GTPL8376', 'PF-04971729;Ertugliflozin', 'A10BK04', 'DTXSID40153120', 'EX-A407', 'CHEBI:188719', 'MCIACXAZCBVDEE-CUUWFGFTSA-N', 'ERTUGLIFLOZIN [ORANGE BOOK]', 'AMY32613', 'BDBM50342885', 'MFCD21609259', 's5413', 'AKOS025404928', 'STELUJAN COMPONENT ERTUGLIFLOZIN', 'CCG-269087', 'CS-0976', 'DB11827', 'SEGLUROMET COMPONENT ERTUGLIFLOZIN', 'AC-29007', 'AS-35204', 'ERTUGLIFLOZIN COMPONENT OF STELUJAN', 'HY-15461', 'ERTUGLIFLOZIN COMPONENT OF SEGLUROMET', 'NS00072894', 'D10313', 'EN300-7393259', 'J-504029', 'Q27077223', '(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol', '(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol', 'Ertugliflozin L-pyroglutamic acid', 'Ertugliflozin pidolate', '1210344-83-4', 'MLU731K321', 'UNII-MLU731K321', '(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-5-oxopyrrolidine-2-carboxylic acid', '(S)-5-oxopyrrolidine-2-carboxylic acid compound with (1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (1:1)', 'Steglatro (TN)', 'ErtugliflozinL-pyroglutamicacid', 'ERTUGLIFLOZIN PIDOLATE [MI]', 'HY-15461A', 's4431', 'PF-04971729 L-pyroglutamic acid', 'AKOS037648542', 'ERTUGLIFLOZIN PIDOLATE [WHO-DD]', 'AC-32016', 'BS-14526', 'Ertugliflozin L-pyroglutamic Acid (1:1)', 'CS-0083708', 'PF-4971729', 'D11043', 'D80789', 'PF-4971729-00', 'STEGLUJAN COMPONENT ERTUGLIFLOZIN PIDOLATE', 'SEGLUROMET COMPONENT ERTUGLIFLOZIN PIDOLATE', 'ERTUGLIFLOZIN PIDOLATE COMPONENT OF STEGLUJAN', 'ERTUGLIFLOZIN PIDOLATE COMPONENT OF SEGLUROMET', '(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (2S)-5-oxopyrrolidine-2-carboxylate', '(S)-5-oxopyrrolidine-2-carboxylic acid--(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (1/1)', 'Ertugliflozin', 'Ertugliflozin L-pyroglutamic acid', '1210344-83-4']	436.128881	0.7299599999999995	negative	mcedrug	pluskal_fda_drugs_5005_F5_id
AUZONCFQVSMFAP-UHFFFAOYSA-N	AUZONCFQVSMFAP	CCN(CC)C(=S)SSC(=S)N(CC)CC	CCN(CC)C(=S)SSC(=S)N(CC)CC	disulfiram	"['disulfiram', 'Tetraethylthiuram disulfide', '97-77-8', 'Antabuse', 'Bis(diethylthiocarbamoyl) disulfide', 'Antabus', 'TETD', 'Alcophobin', 'Anticol', 'Esperal', 'Teturam', 'Dicupral', 'Exhorran', 'Hoca', 'Ethyldithiurame', 'Abstensil', 'Antaethyl', 'Antietanol', 'Antivitium', 'Contralin', 'Tetradine', 'Tetraetil', 'Teturamin', 'Abstinil', 'Abstinyl', 'Antadix', 'Antalcol', 'Antetan', 'Antetil', 'Antietil', 'Antikol', 'Aversan', 'Averzan', 'Cronetal', 'Krotenal', 'Refusal', 'Etabus', 'Ethyl tuads', 'Ethyl Thiram', 'Ethyl Thiurad', 'Ethyl Tuex', 'Antaenyl', 'Antaetil', 'Antiaethan', 'Contrapot', 'Disulfan', 'Disulfuram', 'Ephorran', 'Stopetyl', 'Thiuranide', 'Anteyl', 'Bonibal', 'Disetil', 'Nocbin', 'Tenurid', 'Tenutex', 'Tetidis', 'Ekagom TEDS', 'Ekagom TETDS', 'Ethyldithiourame', 'Noxal', 'Anti-ethyl', 'Alk-aubs', 'Tetraethylthiuram disulphide', 'Thiuram E', 'TATD', 'Soxinol TET', 'Tetraethylthiram disulfide', 'Ekagom DTET', 'Accel TET', 'Espenal', 'Exhoran', 'Sanceler TET-G', 'Ro-sulfiram', 'Tetraethylthiuram', 'Tuads, ethyl', 'Usaf B-33', 'Sanceler TET', 'Tetraethylthioperoxydicarbonic diamide', 'Stopaethyl', 'Thireranide', 'Antaethan', 'Antethyl', 'Tetradin', 'Tillram', 'Accel TET-R', 'Ethyl Thiudad', 'Dupon 4472', 'Tetraethylthiuran disulfide', 'Anthethyl', 'Disulphuram', 'Dupont fungicide 4472', 'Hocakrotenalnci-C02959', 'Tetraethylthiram disulphide', 'Bis(diethylthiocarbamyl) disulfide', 'Tetraethylthiuram sulfide', 'Thiuram disulfide, tetraethyl-', ""N,N,N',N'-Tetraethylthiuram disulfide"", 'Antabuse (TN)', 'Bis(N,N-diethylthiocarbamoyl) disulfide', ""1,1'-Dithiobis(N,N-diethylthioformamide)"", 'Disulfide, bis(diethylthiocarbamoyl)', 'ENT 27,340', 'NSC 190940', 'Thioperoxydicarbonic diamide, tetraethyl-', 'Bis(diethylthiocarbamoyl)disulphide', 'NCI-C02959', 'diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate', 'NSC-25953', 'N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide', 'Bis(N,N-diethylthiocarbamoyl)disulphide', ""N,N,N',N'-Tetraethylthiuram disulphide"", 'Bis((diethylamino)thioxomethyl)disulphide', 'Bis((diethylamino)thioxomethyl) disulfide', 'Tetraethylthiuram disulfide;TETD', 'TTS', 'TR3MLJ1UAI', 'MFCD00009048', 'Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetraethyl-', 'CHEMBL964', 'MLS000069818', 'CHEBI:4659', 'ORA102', 'DTXSID1021322', 'ORA-102', 'Bis(diethylthiocarbamyoyl)disulfide', 'NSC25953', 'Esperal [France]', 'CAS-97-77-8', 'NCGC00016000-08', 'NCGC00016000-13', 'SMR000059171', 'Thioperoxydicarbonic diamide (((H2N)C(S))2S2), tetraethyl-', 'Ancazide ET', 'Akrochem TETD', 'Perkacit TETD', 'Ekaland TETD', 'Perkait TETD', 'Ethyl Tuads Rodform', 'C10H20N2S4', 'DTXCID101322', 'Disulfiramum [INN-Latin]', 'Disulfiramo [INN-Spanish]', 'Bis[(diethylamino)thioxomethyl] disulfide', 'CCRIS 582', ""1,1'-Dithiobis[N,N-diethylthioformamide]"", 'HSDB 3317', 'SR-01000076145', 'UNII-TR3MLJ1UAI', 'EINECS 202-607-8', 'NSC 25953', 'AI3-27340', ""Formamide, 1,1'-dithiobis(N,N-diethylthio-"", ""Thioperoxydicarbonic diamide (((H2N)C(S))2S2), N,N,N',N'-tetraethyl-"", ""Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), N,N,N',N'-tetraethyl-"", 'Disulfiram [USP:INN:BAN:JAN]', 'Prestwick_182', 'Disulfiram (Antabuse)', 'Spectrum_001010', 'CPD000059171', 'Disulfiram (Antabuse)?', 'DISULFIRAM [MI]', 'Opera_ID_224', 'DISULFIRAM [INN]', 'DISULFIRAM [JAN]', ""1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane"", 'Prestwick0_000097', 'Prestwick1_000097', 'Prestwick2_000097', 'Prestwick3_000097', 'Spectrum2_001176', 'Spectrum3_000405', 'Spectrum4_000228', 'Spectrum5_001590', 'DISULFIRAM [HSDB]', 'DISULFIRAM [IARC]', 'Lopac-T-1132', '1,N-diethylthioformamide]', 'DISULFIRAM [VANDF]', ""Formamide, 1,1'-dithiobis(N,N-diethylthio)-"", 'UPCMLD-DP090', 'EC 202-607-8', 'T 1132', 'tetraethyl thiuram disulfide', 'DISULFIRAM [MART.]', 'Tetraethyldithiuram disulfide', 'DISULFIRAM [WHO-DD]', 'Lopac0_001164', 'SCHEMBL27213', 'BSPBio_000054', 'BSPBio_001930', 'KBioGR_000895', 'KBioSS_001490', 'MLS000758264', 'MLS001076475', 'MLS001423963', 'SPECTRUM1500262', 'SPBio_001191', 'SPBio_001993', 'BPBio1_000060', 'Disulfiram (JP17/USP/INN)', 'GTPL7168', 'DISULFIRAM [EP IMPURITY]', 'DISULFIRAM [ORANGE BOOK]', 'UPCMLD-DP090:001', 'KBio2_001490', 'KBio2_004058', 'KBio2_006626', 'KBio3_001150', 'DISULFIRAM [EP MONOGRAPH]', 'Thioperoxydicarbonic diamide ((H2N)C(S))2S2, tetraethyl-', 'DISULFIRAM [USP MONOGRAPH]', 'HMS1568C16', 'HMS1920I16', 'HMS2051M17', 'HMS2090C18', 'HMS2091O22', 'HMS2095C16', 'HMS2230K06', 'HMS3263J09', 'HMS3371B21', 'HMS3393M17', 'HMS3655I19', 'HMS3712C16', 'HMS3867H13', 'Pharmakon1600-01500262', 'BCP07331', 'HY-B0240', 'bis-(diethyl-thiocarbamyl)-disulfide', 'Tox21_110280', 'Tox21_300403', 'Tox21_400072', 'Tox21_501164', 'BDBM50058655', 'CCG-39549', 'DL-379', 'HB1119', ""N,N',N'-Tetraethylthiuram disulfide"", 'NSC756748', 'NSC800739', 's1680', ""1,1',1'',1'''-{disulfanediylbis[(thioxomethylene)-nitrilo]}tetraethane"", 'AKOS000120201', 'Tox21_110280_1', 'AT13284', 'DB00822', 'HS-0057', 'LP01164', 'NC00063', 'NSC-756748', 'NSC-800739', 'SDCCGSBI-0051131.P005', 'WLN: 2N2 & YUS & S 2', 'NCGC00016000-01', 'NCGC00016000-02', 'NCGC00016000-03', 'NCGC00016000-04', 'NCGC00016000-05', 'NCGC00016000-06', 'NCGC00016000-07', 'NCGC00016000-09', 'NCGC00016000-10', 'NCGC00016000-11', 'NCGC00016000-12', 'NCGC00016000-14', 'NCGC00016000-15', 'NCGC00016000-18', 'NCGC00016000-29', 'NCGC00094423-01', 'NCGC00094423-02', 'NCGC00094423-03', 'NCGC00094423-05', 'NCGC00094423-06', 'NCGC00094423-07', 'NCGC00254447-01', 'NCGC00261849-01', ""N,N,N'',N''-tetraethylthiuram disulfide"", 'BIS(DIETHYLTHIOCARBAMOYL) DISULPHIDE', ""Formamide,1'-dithiobis(N,N-diethylthio)-"", 'SBI-0051131.P004', ""1,1''-dithiobis(N,N-diethylthioformamide)"", 'AB00051976', 'B0479', 'EU-0101164', 'FT-0631502', 'FT-0667720', 'NS00010096', 'SW196492-4', 'Tetraethylthiuram disulfide, >=97.0% (S)', 'EN300-19458', 'C01692', 'D00131', 'S00294', 'AB00051976-20', 'AB00051976-21', 'AB00051976-23', 'AB00051976_22', 'AB00051976_25', 'A845750', 'Q409665', 'Q-201812', 'SR-01000076145-1', 'SR-01000076145-5', 'SR-01000076145-8', 'BRD-K32744045-001-05-6', 'BRD-K32744045-001-17-1', 'Z104473910', 'Disulfiram, British Pharmacopoeia (BP) Reference Standard', 'Disulfiram, European Pharmacopoeia (EP) Reference Standard', 'Disulfiram, United States Pharmacopeia (USP) Reference Standard', ""1,1'',1'''',1''''''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane"", 'Disulfiram, Pharmaceutical Secondary Standard; Certified Reference Material', 'N,N-diethylcarbamodithioic acid [[diethylamino(sulfanylidene)methyl]thio] ester', 'THIOPEROXYDICARBONIC DIAMIDE ((H2N)C(S))(SUB 2) S(SUB 2), TETRAETHYL-', 'InChI=1/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H', 'TETRAETHYLTHIOPEROXYDICARBONIC DIAMIDE ((((C(SUB 2)H(SUB 5))(SUB 2)N)C(S))(SUB 2)S(SUB 2))', 'disulfiram', 'Disulfiram', '97-77-8']"	296.050933	3.621200000000002	positive	mcedrug	pluskal_fda_drugs_5005_F5_id
JNTOCHDNEULJHD-UHFFFAOYSA-N	JNTOCHDNEULJHD	Nc1nc(=O)c2c([nH]1)n(CCC(CO)CO)cn2	Nc1nc(=O)c2c([nH]1)n(CCC(CO)CO)cn2	penciclovir	['penciclovir', '39809-25-1', 'Denavir', 'Penciclovirum', 'BRL 39123', 'BRL-39123', 'Vectavir', 'Penciclovirum [INN-Latin]', 'Pencyclovir', '9-(4-Hydroxy-3-(hydroxymethyl)butyl)guanine', 'CCRIS 9213', 'PE2', '9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one', 'UNII-359HUE8FJC', '359HUE8FJC', '9-(4-hydroxy-3-hydroxymethylbut-1-yl)guanine', 'NSC-759624', '9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine', 'CHEBI:7956', 'DTXSID9046491', 'HSDB 8123', '9-[4-Hydroxy-3-(hydroxymethyl)butyl]guanine', '9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine', 'CHEMBL1540', 'DTXCID7026491', '2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-1H-purin-6(9H)-one', '2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-1,9-dihydro-6H-purin-6-one', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-(4-hydroxy-3-(hydroxymethyl)butyl)-', '9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine', 'NSC 759624', 'PCV', 'NCGC00164630-01', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one', 'Penciclovirum (INN-Latin)', 'PENCICLOVIR (MART.)', 'PENCICLOVIR [MART.]', 'Penciclovir [USAN:INN:BAN]', '2-[2-(2-amino-6-hydroxypurin-9-yl)ethyl]propane-1,3-diol', 'Adenovir', 'PENCICLOVIR (USP IMPURITY)', 'PENCICLOVIR [USP IMPURITY]', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-', '2-AMINO-1,9-DIHYDRO-9-(4-HYDROXY-3-(HYDROXYMETHYL)BUTYL)-6H-PURIN-6-ONE', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl-3,3,4,4-d4]-', 'SMR000466317', 'Denavir (TN)', 'CAS-39809-25-1', 'SR-05000001512', '9-(2-hydroxy-1-(hydroxymethyl)-ethoxymethyl)guanine', 'Penciclovir (USAN/INN)', 'Penciclovir,(S)', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3,9-dihydropurin-6-one', 'Penciclovir- Bio-X', 'MB2488', 'Penciclovirum (Latin)', 'PENCICLOVIR [MI]', 'PENCICLOVIR [INN]', 'PENCICLOVIR [USAN]', 'PENCICLOVIR [VANDF]', 'SCHEMBL3494', 'PENCICLOVIR [WHO-DD]', '2-Amino-1,9-dihydro-9-', 'MLS000759422', 'MLS001424110', 'SCHEMBL19236307', 'D06BB06', 'J05AB13', 'PENCICLOVIR [ORANGE BOOK]', 'JNTOCHDNEULJHD-UHFFFAOYSA-N', 'HMS2051D06', 'HMS2090H11', 'HMS2232A11', 'HMS3371P04', 'HMS3393D06', 'HMS3652H07', 'HMS3713P14', 'Pharmakon1600-01502320', 'BCP13112', 'BRL39123', 'Tox21_112248', '2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-3H-purin-6(9H)-one', 'BDBM50210804', 'MFCD00866931', 'NSC759624', 's4184', 'AKOS007930676', 'AKOS026750166', 'BRL 39123;VSA 671', 'Tox21_112248_1', 'AC-8067', 'CCG-101000', 'CCG-213029', 'CCG-266987', 'CS-1355', 'DB00299', 'KS-5016', 'NC00250', 'NCGC00263533-01', 'NCGC00263533-12', 'NCGC00386270-02', 'BP164247', 'HY-17424', 'FT-0601627', 'FT-0673555', 'NS00000601', 'P2164', 'SW197630-2', 'C07417', 'D05407', 'AB00698242-05', 'AB01275514-01', 'AB01275514_02', 'AB01566918_01', 'EN300-1081992', 'A824740', 'Q420364', 'SR-01000763121', 'SR-01000763121-3', 'SR-05000001512-1', 'SR-05000001512-2', 'Z2025569265', '2-[2-(2-Amino-6-hydroxy-purin-9-yl)-ethyl]-propane-1,3-diol', '2-amino-9-(4-hydroxy-3-hydroxymethylbutyl)-1,9-dihydropurin-6-one', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin- 6-one', '2-azanyl-9-[3-(hydroxymethyl)-4-oxidanyl-butyl]-3H-purin-6-one', '2-Amino-9-(4-hydroxy-3-hydroxymethyl-butyl)-1,9-dihydro-purin-6-one', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-1H-purin-6-one', '2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one', '2-Amino-9-(4-hydroxy-3-hydroxymethyl-butyl)-1,9-dihydro-purin-6-one (PCV)', '2-Amino-9-(4-hydroxy-3-hydroxymethyl-butyl)-1,9-dihydro-purin-6-one(PCV, Penciclovir)', 'penciclovir', 'Penciclovir', '39809-25-1']	253.117489	-1.21644	both	mcedrug	pluskal_fda_drugs_5005_F5_id
BFPYWIDHMRZLRN-SLHNCBLASA-N	BFPYWIDHMRZLRN	C#CC1(O)CCC2C3CCc4c(ccc(O)c4)C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@@]21C	ethinyl estradiol	['ethinyl estradiol', 'Ethynylestradiol', 'Ethynyl estradiol', '57-63-6', 'ETHINYLESTRADIOL', 'Ethinyloestradiol', '17-Ethinylestradiol', 'Estinyl', 'Ginestrene', '17alpha-Ethynylestradiol', 'Amenoron', 'Dyloform', 'Estorals', 'Ethinoral', 'Eticyclin', 'Eticyclol', 'Etinestrol', 'Etinestryl', 'Etinoestryl', 'Etistradiol', 'Feminone', 'Follicoral', 'Novestrol', 'Orestralyn', 'Primogyn', 'Spanestrin', 'Ertonyl', 'Esteed', 'Estigyn', 'Estoral', 'Ethidol', 'Inestra', 'Linoral', 'Lynoral', 'Menolyn', 'Oradiol', 'Neo-Estrone', 'Primogyn C', 'Primogyn M', 'Progynon C', 'Nogest-S', 'Palonyl', 'Perovex', 'Eston-E', 'Diogyn E', '17alpha-Ethinylestradiol', 'Chee-O-Genf', 'Chee-O-Gen', 'Ethynyloestradiol', '17-Ethynylestradiol', 'Estoral (Orion)', 'Diprol', '17-Ethinyl-3,17-estradiol', '17-Ethinyl-3,17-oestradiol', 'Ethinyl-oestranol', '17-Ethynyloestradiol', 'Diognat-E', 'Diogyn-E', '17alpha-Ethinyl estradiol', 'Aethinyloestradiolum', 'Orestrayln', 'Eticylol', 'Prosexol', 'Ylestrol', 'Ethinylestradiolum', 'Ethinyl E2', 'Etinilestradiol', 'Certostat', 'Anovlar', 'Etivex', 'Etinilestradiolo', '17a-Ethynylestradiol', 'Aethinyoestradiol', 'Progynon M', 'NSC-10973', 'EE(sub 2)', '17alpha-Ethynyloestradiol', 'Estradiol, 17-ethynyl-', 'Etinilestradiol [INN-Spanish]', 'Ethinylestradiolum [INN-Latin]', 'Ethinyl Estradiol [USP]', '17alpha-Ethinylestradiol-17beta', 'CCRIS 286', 'HSDB 3587', '17.alpha.-Ethinylestradiol', '17.alpha.-Ethynylestradiol', 'Estoral [Orion]', 'EINECS 200-342-2', '17.alpha.-Ethynyloestradiol', 'Microfollin', 'BRN 2419975', '17a-Ethinylestradiol', 'CHEBI:4903', 'EE', 'EE2', 'UNII-423D2T571U', 'AI3-52941', '17alpha-Ethinyl-17beta-estradiol', '17 alpha-ethinyestradiol', 'Ethinyl estradiol (USP)', 'MFCD00003690', 'CHEMBL691', '17-alpha-ethynyl estradiol', '423D2T571U', 'Ethinylestradiol (Standard)', '17.alpha.-Ethinyl-17.beta.-estradiol', '17.alpha.-Ethynyl-17.beta.-oestradiol', 'Norinyl', '17alpha-ethinylestra-1,3,5(10)-triene-3,17beta-diol', 'MLS000028479', '17alpha-ethinyloestra-1,3,5(10)-triene-3,17beta-diol', '(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'Estopherol', 'DTXSID5020576', '19-Nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol', '17-alpha-Ethynylestradiol', 'NSC10973', '17.alpha.-Ethynylestradiol-l7.beta.', 'YAZ COMPONENT ETHINYL ESTRADIOL', '17.alpha.-Ethynyloestradiol-17.beta.', '17alpha-Ethynylestra-1,3,5(10)-triene-3,17beta-diol', 'BEYAZ COMPONENT ETHINYL ESTRADIOL', 'Estoral (VAN)', 'OVRAL COMPONENT ETHINYL ESTRADIOL', 'ZOVIA COMPONENT ETHINYL ESTRADIOL', 'Aethinyoestradiol [German]', 'NCGC00091533-04', 'ALESSE COMPONENT ETHINYL ESTRADIOL', 'AVIANE COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF YAZ', 'FEMHRT COMPONENT ETHINYL ESTRADIOL', 'KARIVA COMPONENT ETHINYL ESTRADIOL', 'KELNOR COMPONENT ETHINYL ESTRADIOL', 'LEVORA COMPONENT ETHINYL ESTRADIOL', 'LYBREL COMPONENT ETHINYL ESTRADIOL', 'PORTIA COMPONENT ETHINYL ESTRADIOL', 'PREVEN COMPONENT ETHINYL ESTRADIOL', 'SMR000058319', 'TWIRLA COMPONENT ETHINYL ESTRADIOL', 'VIENVA COMPONENT ETHINYL ESTRADIOL', 'VOLNEA COMPONENT ETHINYL ESTRADIOL', 'XULANE COMPONENT ETHINYL ESTRADIOL', 'YASMIN COMPONENT ETHINYL ESTRADIOL', 'BEKYREE COMPONENT ETHINYL ESTRADIOL', 'DESOGEN COMPONENT ETHINYL ESTRADIOL', 'ENSKYCE COMPONENT ETHINYL ESTRADIOL', 'KURVELO COMPONENT ETHINYL ESTRADIOL', 'LESSINA COMPONENT ETHINYL ESTRADIOL', 'LEVLITE COMPONENT ETHINYL ESTRADIOL', 'NORINYL COMPONENT ETHINYL ESTRADIOL', 'PIMTREA COMPONENT ETHINYL ESTRADIOL', 'SAFYRAL COMPONENT ETHINYL ESTRADIOL', 'TRIVORA COMPONENT ETHINYL ESTRADIOL', 'VELIVET COMPONENT ETHINYL ESTRADIOL', 'VIORELE COMPONENT ETHINYL ESTRADIOL', 'VYFEMLA COMPONENT ETHINYL ESTRADIOL', '19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17a)-', 'ALTAVERA COMPONENT ETHINYL ESTRADIOL', 'ANNOVERA COMPONENT ETHINYL ESTRADIOL', 'ARANELLE COMPONENT ETHINYL ESTRADIOL', 'BREVICON COMPONENT ETHINYL ESTRADIOL', 'CRYSELLE COMPONENT ETHINYL ESTRADIOL', 'CYCLESSA COMPONENT ETHINYL ESTRADIOL', 'ELIFEMME COMPONENT ETHINYL ESTRADIOL', 'ENPRESSE COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF BEYAZ', 'ETHINYL ESTRADIOL COMPONENT OF OVRAL', 'ISIBLOOM COMPONENT ETHINYL ESTRADIOL', 'LEVONEST COMPONENT ETHINYL ESTRADIOL', 'MARLISSA COMPONENT ETHINYL ESTRADIOL', 'MIRCETTE COMPONENT ETHINYL ESTRADIOL', 'NORDETTE COMPONENT ETHINYL ESTRADIOL', 'NUVARING COMPONENT ETHINYL ESTRADIOL', 'ORSYTHIA COMPONENT ETHINYL ESTRADIOL', 'PREVIFEM COMPONENT ETHINYL ESTRADIOL', 'QUASENSE COMPONENT ETHINYL ESTRADIOL', 'SETLAKIN COMPONENT ETHINYL ESTRADIOL', 'SPRINTEC COMPONENT ETHINYL ESTRADIOL', 'TAYTULLA COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF ALESSE', 'ETHINYL ESTRADIOL COMPONENT OF FEMHRT', 'ETHINYL ESTRADIOL COMPONENT OF KARIVA', 'ETHINYL ESTRADIOL COMPONENT OF KELNOR', 'ETHINYL ESTRADIOL COMPONENT OF LYBREL', 'ETHINYL ESTRADIOL COMPONENT OF PREVEN', 'ETHINYL ESTRADIOL COMPONENT OF TWIRLA', 'ETHINYL ESTRADIOL COMPONENT OF YASMIN', 'FEMCON FE COMPONENT ETHINYL ESTRADIOL', 'INTROVALE COMPONENT ETHINYL ESTRADIOL', 'QUARTETTE COMPONENT ETHINYL ESTRADIOL', 'SEASONALE COMPONENT ETHINYL ESTRADIOL', 'TRIPHASIL COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF DESOGEN', 'ETHINYL ESTRADIOL COMPONENT OF LEVLITE', 'ETHINYL ESTRADIOL COMPONENT OF SAFYRAL', 'ETHINYL ESTRADIOL COMPONENT OF VELIVET', 'ORTHO-CEPT COMPONENT ETHINYL ESTRADIOL', 'SEASONIQUE COMPONENT ETHINYL ESTRADIOL', '19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17.alpha.)-', 'ETHINYL ESTRADIOL COMPONENT OF ALTAVERA', 'ETHINYL ESTRADIOL COMPONENT OF ANNOVERA', 'ETHINYL ESTRADIOL COMPONENT OF ARANELLE', 'ETHINYL ESTRADIOL COMPONENT OF CRYSELLE', 'ETHINYL ESTRADIOL COMPONENT OF CYCLESSA', 'ETHINYL ESTRADIOL COMPONENT OF LEVONEST', 'ETHINYL ESTRADIOL COMPONENT OF MIRCETTE', 'ETHINYL ESTRADIOL COMPONENT OF NUVARING', 'ETHINYL ESTRADIOL COMPONENT OF PREVIFEM', 'ETHINYL ESTRADIOL COMPONENT OF QUASENSE', 'ETHINYL ESTRADIOL COMPONENT OF SETLAKIN', 'ETHINYL ESTRADIOL COMPONENT OF SPRINTEC', 'NORQUEST FE COMPONENT ETHINYL ESTRADIOL', 'ESTROSTEP FE COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF INTROVALE', 'ETHINYL ESTRADIOL COMPONENT OF SEASONALE', 'LOSEASONIQUE COMPONENT ETHINYL ESTRADIOL', 'TRI-PREVIFEM COMPONENT ETHINYL ESTRADIOL', 'TRI-SPRINTEC COMPONENT ETHINYL ESTRADIOL', 'Etinilestradiolo [DCIT]', 'ETHINYL ESTRADIOL COMPONENT OF FEMCON FE', 'ETHINYL ESTRADIOL COMPONENT OF ORTHO-CEPT', 'ETHINYL ESTRADIOL COMPONENT OF SEASONIQUE', 'TRI-LEGEST FE COMPONENT ETHINYL ESTRADIOL', 'Estradiol, Ethinyl', 'ETHINYL ESTRADIOL COMPONENT OF LOSEASONIQUE', 'ETHINYL ESTRADIOL COMPONENT OF NORQUEST FE', 'LO LOESTRIN FE COMPONENT ETHINYL ESTRADIOL', 'ETHINYL ESTRADIOL COMPONENT OF ESTROSTEP FE', 'ETHINYL ESTRADIOL COMPONENT OF TRI-PREVIFEM', 'ETHINYL ESTRADIOL COMPONENT OF TRI-SPRINTEC', 'LO MINASTRIN FE COMPONENT ETHINYL ESTRADIOL', 'MINASTRIN 24 FE COMPONENT ETHINYL ESTRADIOL', 'ORTHO TRI-CYCLEN COMPONENT ETHINYL ESTRADIOL', 'TRI LO SPRINTEC COMPONENT ETHINYL ESTRADIOL', 'DTXCID70576', 'ETHINYL ESTRADIOL COMPONENT OF LO LOESTRIN FE', 'ETHINYL ESTRADIOL COMPONENT OF TRI-LEGEST FE', 'Etinilestradiol (INN-Spanish)', 'ETHINYL ESTRADIOL COMPONENT OF ORTHO TRI-CYCLEN', 'ETHINYL ESTRADIOL COMPONENT OF TRI LO SPRINTEC', 'Ethinylestradiolum (INN-Latin)', '17alpha-Ethynyl-1,3,5(10)-estratriene-3,17beta-diol', 'ETHINYLESTRADIOL (MART.)', 'ETHINYLESTRADIOL [MART.]', '(17beta)-17-ethynylestra-1(10),2,4-triene-3,17-diol', '17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol', '17-Ethynyl-3,17-dihydroxy-1,3,5-oestratriene', 'ETHINYL ESTRADIOL (USP-RS)', 'ETHINYL ESTRADIOL [USP-RS]', '(17alpha)-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol', 'Ethinylestradiol [INN:BAN:JAN]', '17-alpha-Ethynylestradiol-17-beta', 'ETHINYLESTRADIOL (EP MONOGRAPH)', 'ETHINYLESTRADIOL [EP MONOGRAPH]', 'CAS-57-63-6', '17-alpha-Ethinyl-17-beta-estradiol', 'ETHINYL ESTRADIOL (USP MONOGRAPH)', 'ETHINYL ESTRADIOL [USP MONOGRAPH]', '17-alpha-Ethynyl-17-beta-oestradiol', 'component of Oracon', 'component of Ortrel', 'Estinyl (TN)', 'component of Demulen', 'OVULEN-21', 'OVULEN-28', 'Estra-1,5(10)-triene-3,17.beta.-diol, 17-ethynyl-', 'Estra-1,5[10]-triene-3,17.beta.-diol, 17-ethynyl-', 'Ethinyloestradiol [Steroidal oestrogens]', 'Ylestol', '19-Nor-17.alpha.-pregna-1,5(10)-trien-20-yne-3,17-diol', '19-Nor-17.alpha.-pregna-1,5[10]-trien-20-yne-3,17-diol', 'ethinyl-estradiol', '19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17alpha)-', 'component of Ovral', '3WF', 'Levlen (Salt/Mix)', 'Oracon (Salt/Mix)', 'Ortrel (Salt/Mix)', 'ESTROALS', 'ROLDIOL', '17-alpha-Ethynyl-1,3,5-oestratriene-3,17-beta-diol', 'Anovlar (Salt/Mix)', 'Desogen (Salt/Mix)', '17a-Ethynyloestradiol', 'Estoral {[Orion]}', 'Nordette (Salt/Mix)', 'Secrovin (Salt/Mix)', '17-alpha-Ethinylestra-1,3,5(10)-triene-3,17-beta-diol', '17-alpha-Ethynyl-1,3,5(10)-estratriene-3,17-beta-diol', 'Seasonale (Salt/Mix)', 'Triphasil (Salt/Mix)', '17-alpha-Ethinyloestra-1,3,5(10)-triene-3,17-beta-diol', '17-alpha-Ethynyl-1,3,5(10)-oestratriene-3,17-beta-diol', '17alpha-Ethinyl-3,17-dihydroxy-delta(sup1,3,5)-estratriene', '17alpha-ethinyl-3,17-dihydroxy-delta(sup1,3,5)oestratriene', '3,17beta-Dihydroxy-17alpha-ethynyl-1,3,5(10)-estratriene', '3,17beta-Dihydroxy-17alpha-ethynyl-1,3,5(10)-oestratriene', 'Estopherol (Salt/Mix)', 'Estra-1,3,5(10)-triene-3,17beta-diol, 17alpha-ethynyl-', 'Seasonique (Salt/Mix)', '17-alpha-Ethinyl-3,17-dihydroxy-delta(sup 1,3,5)-estratriene', '17-Ethynylestradiol ram', '3,17-beta-Dihydroxy-17-alpha-ethynyl-1,3,5(10)-estratriene', '3,17-beta-Dihydroxy-17-alpha-ethynyl-1,3,5(10)-oestratriene', 'Estra-1,3,5(10)-triene-3,17-beta-diol, 17-alpha-ethynyl-', 'Ortho Evra (Salt/Mix)', 'Tri-Levlen (Salt/Mix)', '(17-alpha)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17,diol', '17alpha-ethinyl-delta(sup1,3,5(10))oestratriene-3,17-beta -diol', '17alpha-Ethynyloestradiol-17beta; 17beta-Estradiol, 17-ethynyl-', '19-Nor-17-alpha-pregna-1,3,5(10)-triene-20-yne-3,17-diol', 'Opera_ID_1808', '17 alpha Ethynylestradiol', '17a-Ethynylestradiol-l7b', '17-alpha-Ethinyl-delta(sup 1,3,5(10))oestratriene-3,17-beta-diol', 'Ortho-Cyclen (Salt/Mix)', 'PRIMOGYN C(OR M)', '17a-Ethynyloestradiol-17b', 'SCHEMBL4071', '17a-Ethinyl-17b-estradiol', '17a-Ethynyl-17b-oestradiol', '(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'MLS000758274', 'MLS001424011', 'BIDD:ER0162', 'ETHINYLESTRADIOL [INN]', 'ETHINYLESTRADIOL [JAN]', 'ETHINYL ESTRADIOL [MI]', 'Ethinylestradiol (JP17/INN)', 'ETHINYLESTRADIOL [INCI]', 'GTPL7071', 'SGCUT00127', 'ETHINYL ESTRADIOL [HSDB]', '17alpha-Ethynylestradiol (EE2)', 'HY-B0216R', 'ETHINYL ESTRADIOL [VANDF]', 'ETHINYLESTRADIOL [WHO-DD]', 'ETHINYLESTRADIOL [WHO-IP]', 'HMS2051I19', 'HMS2235J09', 'HMS3715J09', '17alpha-Ethynylestradiol, >=98%', '17.beta.-Estradiol, 17-ethynyl-', '19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol', 'HY-B0216', 'to_000048', '17-Ethynylestradiol;Ethynylestradiol', 'Tox21_111147', 'Tox21_201291', 'Tox21_300413', 'BDBM50187243', 'ETHINYL ESTRADIOL [EMA EPAR]', 'LMST02010036', 's1625', '17|A-Ethynylestradiol;Ethynylestradiol', 'AKOS015894925', 'Tox21_111147_1', 'AC-2169', 'CCG-100819', 'DB00977', 'ETHINYL ESTRADIOL [ORANGE BOOK]', 'KS-5257', 'NC00069', '17.alpha.-ethinyl-3,3,5)oestratriene', '17.alpha.-Ethinyl-3,3,5)-estratriene', 'ETHINYLESTRADIOLUM [WHO-IP LATIN]', 'NCGC00091533-01', 'NCGC00091533-05', 'NCGC00091533-07', 'NCGC00091533-08', 'NCGC00091533-09', 'NCGC00091533-10', 'NCGC00254514-01', 'NCGC00258843-01', 'NCI60_000234', 'CS-0694931', 'NS00008601', '17-Ethynyl-3-17-dihydroxy-1,5-oestratriene', '17alpha-Ethynylestradiol, >=98.0% (HPLC)', 'C07534', 'D00554', 'EN300-119516', 'H11762', '17-Ethynyl-3-17-dihydroxy-1,3,5-oestratriene', 'AB00441335-11', 'AB00441335_12', 'WLN: L E5 B666TTT&J E1 FQ F1UU1 OQ', 'Q415563', 'SR-01000721903', '17-Ethynylestra-1,3,5(10)-triene-3,17beta-diol', '17a-Ethinylestradiol 100 microg/mL in Acetonitrile', 'Q-201076', 'SR-01000721903-3', '17-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynyl-1,5-estratriene-3,17.beta.-diol', '17.alpha.-Ethynyl-1,5-oestratriene-3,17.beta.-diol', '17alpha-Ethinyl-1,3,5(10)-estratriene-3,17-diol', 'BRD-K48195008-001-19-9', '17-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethinyl-1,3,5(10)-estratriene-3,17-diol', 'Z1521553721', '17.alpha.-ethinylestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-ethinyloestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynylestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol', '17.alpha.-ethinylestra-1,3,5(10)-triene-3,17.beta.-diol', '17.alpha.-ethinyloestra-1,3,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynyl-1,3,5(10)-estratriene-3,17.beta.-diol', '17.alpha.-Ethynyl-1,3,5(10)-oestratriene-3,17.beta.-diol', '17.alpha.-Ethynylestra-1,3,5(10)-triene-3,17.beta.-diol', '17.alpha.-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-diol', '17alpha-Ethynylestradiol, VETRANAL(TM), analytical standard', '19-Nor-1,3,5(10),17alpha-pregnatrien-20-yne-3,17-diol', '19-nor-17.alpha.-Pregna-1,5(10)-trien-2-yne-3,17-diol', 'Estra-1,5(10)-triene-3,17.beta.-diol, 17.alpha.-ethynyl-', '17.alpha.-Ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)-estratriene', '17.alpha.-ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)oestratriene', '19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yn-3,17-diol', '19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17-diol', '19-Norpregna-1,5(10)-trien-20-yne-3,17-diol, (17.alpha.)-', '3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-estratriene', '3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-oestratriene', 'Estra-1,3,5(10)-triene-3,17.beta.-diol, 17.alpha.-ethynyl-', 'Ethinylestradiol, European Pharmacopoeia (EP) Reference Standard', '17.alpha.-ethinyl-.delta.(sup1,3,5(10))oestratriene-3,17-.beta. -diol', '17.alpha.-ethinyl-.delta.(sup1,5(10))oestratriene-3,17-.beta.-diol', '19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17.beta.-diol', 'Ethinyl estradiol, United States Pharmacopeia (USP) Reference Standard', '(9beta,13alpha,14beta,17alpha)-17-ethynylestra-1(10),2,4-triene-3,17-diol', 'Ethinyl Estradiol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ethinylestradiol for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1R,3aS,3bR,9bS,11aS)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol', '1050678-65-3', 'ethinyl estradiol', 'Ethynyl Estradiol', '57-63-6']	296.17763	3.040770000000002	missing	mcedrug	pluskal_fda_drugs_5005_F6_id
PSGAAPLEWMOORI-PEINSRQWSA-N	PSGAAPLEWMOORI	CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	Medroxyprogesterone acetate	['Medroxyprogesterone acetate', 'Medroxyprogesterone 17-acetate', '71-58-9', 'Provera', 'Metigestrona', 'Depo-Provera', 'Farlutin', 'Gestapuran', 'Perlutex', 'Veramix', 'Methylacetoxyprogesterone', 'Amen', 'Medroxyacetate progesterone', 'Clinovir', 'Depcorlutin', 'Deporone', 'Lutopolar', 'Nadigest', 'Prodasone', 'Progestalfa', 'Progevera', 'Proverone', 'Repromix', 'Sirprogen', 'Supprestral', 'Nidaxin', 'Oragest', 'Depo-Promone', 'Promone-E', 'NSC-26386', 'Depot-medroxyprogesterone acetate', '6-alpha-Methyl-17-alpha-acetoxyprogesterone', 'Cycrin', 'Medroxyprogesteroneacetate', 'Depo-Subq Provera 104', '6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate', '17alpha-Hydroxy-6alpha-methylprogesterone acetate', '6alpha-Methyl-17alpha-hydroxyprogesterone acetate', '6alpha-Methyl-4-pregnene-3,20-dion-17alpha-ol acetate', 'Depot medroxyprogesterone acetate', 'DP150', 'Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, (6alpha)-', '17-Acetoxy-6alpha-methylprogesterone', 'Aragest', 'Ralovera', '6alpha-Methyl-17-acetoxy progesterone', 'Hysron', 'Provera dosepak', 'Depo-clinovir', 'Depo-Ralovera', 'NSC-21171', 'U 8839', 'C2QI4IOI2G', 'Medroxyprogesterone (acetate)', 'MLS000069442', 'MLS001148217', '(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione', '(6alpha)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate', '17-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione acetate', 'CHEBI:6716', 'DTXSID0025527', 'ONCO-Provera', 'Medroxyprogesterone acetate (Standard)', 'Medrosterona', 'Clinofem', 'Cykrina', 'Depocon', 'Indivina', 'Mepastat', 'Meprate', 'Repromap', 'SMR000059125', 'Sumiferm', 'Suprestral', 'TV-46046', 'Veraplex', 'Dugen', 'Depo-progestin', 'Depo-Prodasone', 'Depo-Progevera', 'Perlutex Leo', 'Depo-Map', 'Aragest 5', 'Med-Pro', 'MPA-beta', 'MPA Hexal', 'MPA-Noury', 'MAP (steroid)', '17alpha-Acetoxy-6alpha-methylprogesterone', 'Depomedroxyprogesterone acetate', 'DTXCID905527', 'MPA GYM', 'Depo-Medroxyprogesterone acetate', 'Depo-subq provera', 'CAS-71-58-9', 'Medroxy Progesterone 17-Acetate', 'CCRIS 371', '17.alpha.-Acetoxy-6.alpha.-methylprogesterone', 'Medroxyprogesterone acetate [JAN]', 'EINECS 200-757-9', 'UNII-C2QI4IOI2G', '6alpha-Methyl-17-acetoxyprogesterone', 'NSC 21171', 'Depo-Provera Contraceptive', '17-Acetoxy-6-alpha-methylprogesterone', '(6.alpha.-Pregn-4-ene-3, 17-(acetyloxy)-6-methyl-', '17.alpha.-Hydroxy-6-.alpha.-methylprogesterone acetate', 'Pregn-4-ene-3, 17-hydroxy-6.alpha.-methyl-, acetate', '6-alpha-Methyl-17-acetoxy progesterone', 'BRN 2066112', 'Pregn-4-ene-3, 17-(acetyloxy)-6-methyl-, (6.alpha.)-', 'Medroxyprogesterone 17 Acetate', 'AI3-60127', 'Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, (6.alpha.)-', '17-Acetoxy-6.alpha.-methylprogesterone', '6.alpha.-Methyl-17-acetoxyprogesterone', 'NCGC00094713-01', '17alpha-Hydroxy-6-alpha-methylprogesterone acetate', 'Progesterone, 17-hydroxy-6alpha-methyl-, acetate', '17-alpha-Hydroxy-6-alpha-methylprogesterone acetate', 'Provera (TN)', 'Depo-provera (TN)', '6alpha-Methyl-17alpha-acetoxypregn-4-ene-3,20-dione', 'Medroxyprogesterone acetate [USP:JAN]', '17-alpha-Acetoxy-6-alpha-methylpregn-4-ene-3,20-dione', '17alpha-Acetoxy-6-alpha-methylpregn-4-ene-3,20-dione', '6-alpha-Methyl-17-alpha-acetoxypregn-4-ene-3,20-dione', 'Progesterone, 17-alpha-hydroxy-6-alpha-methyl-, acetate', 'Medroxyprogesterone acetate [Progestins]', '6-alpha-Methyl-4-pregnene-3,20-dion-17-alpha-ol acetate', '6.alpha.-Methyl-17.alpha.-acetoxyprogesterone', '(6-alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione', '17alpha-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione acetate', '6alpha-Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-', 'CPD000653524', '17-alpha-Hydroxy-6-alpha-methylpregn-4-ene-3,20-dione acetate', 'Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, (6a)-', 'Medroxyprogesteroni acetas', 'Opera_ID_1110', 'medroxyprogesterone-acetate', '17.alpha.-Hydroxy-6.alpha.-methylprogesterone acetate', '6.alpha.-Methyl-17.alpha.-hydroxyprogesterone acetate', 'Medroxiprogesterone Acetate', 'CHEMBL717', 'SCHEMBL4276', '6.alpha.-Methyl-17.alpha.-acetoxypregn-4-ene-3,20-dione', '17.alpha.-Acetoxy-6-.alpha.-methylpregn-4-ene-3,20-dione', '4-08-00-02212 (Beilstein Handbook Reference)', '6.alpha.-Methyl-4-pregnene-3,20-dion-17.alpha.-ol acetate', 'MLS002207115', '17.alpha.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione acetate', 'Depo-subq provera 104 (TN)', 'HY-B0469R', 'PSGAAPLEWMOORI-PEINSRQWSA-N', 'HMS2233O07', 'HMS2235E05', 'HMS3259O14', 'HMS3884B10', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6alpha-methyl-, acetate', '(6-alpha)-Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-', '(6S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6,10,13-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'CBP-1011', 'HY-B0469', 'NSC21171', 'NSC26386', 'Tox21_111319', 'Tox21_200141', 'BDBM50067678', 's2567', 'AKOS015894870', 'Tox21_111319_1', 'AC-2174', 'CCG-264965', 'DB00603', 'NC00574', 'Medroxyprogesterone acetate (JP17/USP)', 'MRF-0000023', 'NCGC00022037-03', 'NCGC00022037-04', 'NCGC00022037-05', 'NCGC00022037-07', 'NCGC00257695-01', 'NCGC00263480-01', 'AS-13981', 'MEDROXYPROGESTERONE ACETATE [IARC]', 'SMR000653524', 'MEDROXYPROGESTERONE ACETATE [MART.]', 'MEDROXYPROGESTERONE ACETATE [VANDF]', 'MEDROXYPROGESTERONE 17-ACETATE [MI]', 'MEDROXYPROGESTERONE ACETATE [USP-RS]', 'MEDROXYPROGESTERONE ACETATE [WHO-DD]', 'MEDROXYPROGESTERONE ACETATE [WHO-IP]', 'CS-0694837', 'NS00006415', 'C08150', 'C76275', 'D00951', 'AB00384270-14', 'AB00384270_15', 'EN300-7480751', 'Medroxyprogesterone 17-acetate, >=97% (HPLC)', 'MEDROXYPROGESTERONE ACETATE [ORANGE BOOK]', 'MEDROXYPROGESTERONI ACETAS [WHO-IP LATIN]', 'MEDROXYPROGESTERONE ACETATE [EP MONOGRAPH]', 'MEDROXYPROGESTERONE ACETATE [USP MONOGRAPH]', 'MEGESTROL ACETATE IMPURITY A [EP IMPURITY]', 'LUNELLE COMPONENT MEDROXYPROGESTERONE ACETATE', 'PREMPRO COMPONENT MEDROXYPROGESTERONE ACETATE', 'Q2823834', '(6?)-6-Methyl-3,20-dioxopregn-4-en-17-yl acetate', '6.alpha.-Pregn-4-ene-3, 17-(acetyloxy)-6-methyl-', 'MEDROXYPROGESTERONE ACETATE COMPONENT OF LUNELLE', 'MEDROXYPROGESTERONE ACETATE COMPONENT OF PREMPRO', 'PREMPHASE COMPONENT MEDROXYPROGESTERONE ACETATE', 'MEDROXYPROGESTERONE ACETATE COMPONENT OF PREMPHASE', 'Medroxyprogesterone-17-acetate 100 microg/mL in Acetonitrile', 'Medroxyprogesterone 17-acetate, VETRANAL(TM), analytical standard', 'Medroxyprogesterone acetate, European Pharmacopoeia (EP) Reference Standard', 'Medroxyprogesterone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Medroxyprogesterone acetate, United States Pharmacopeia (USP) Reference Standard', '(1R,3aS,3bR,5S,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', 'Medroxyprogesterone acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Medroxyprogesterone acetate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Medroxyprogesterone acetate, for performance test, European Pharmacopoeia (EP) Reference Standard', 'Medroxyprogesterone acetate', 'Medroxyprogesterone acetate', '71-58-9']	386.24571	4.655200000000004	positive	mcedrug	pluskal_fda_drugs_5005_F6_id
HJJDBAOLQAWBMH-YCRCPZNHSA-N	HJJDBAOLQAWBMH	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1	cefmenoxime	['cefmenoxime', '65085-01-0', 'Cefmenoximum', 'Cefmenoxima', 'Cefmenoxime [INN]', 'Tacef', 'Cefmenoximum [INN-Latin]', 'Cefmenoxima [INN-Spanish]', 'Cefmenoxime (INN)', 'SCE-1365', 'KBZ4844CXN', '(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-((1-methyl-1H-5-tetraazolylthio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'CHEBI:55490', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SCE 1365', 'CMX', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'A 50912', 'AB 50912', 'UNII-KBZ4844CXN', '(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (IUPAC)', '(6R,7R)-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure-7-(Z)-(O-methyloxim)', 'CEFMENOXIME [MI]', 'CEFMENOXIME [JAN]', 'CEFMENOXIME [WHO-DD]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7beta(Z)))-', 'SCHEMBL152861', 'CHEMBL1201224', 'DTXSID2022755', 'HY-B0875A', 'AKOS030573275', 'DB00267', 'NCGC00373220-03', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid', 'CS-0013516', 'D07641', 'EN300-1692907', 'A834966', 'Z2583154272', 'Cefmenoxime hydrochloride', 'Cefmenoxime HCl', '75738-58-8', 'Cefmax', 'SCE 1365 hydrochloride', 'Cefmenoxime hemihydrochloride', 'UNII-NON736D32W', 'AB 50912 hemihydrochloride', 'NON736D32W', 'DTXSID0046646', 'Abbott-50192', 'EINECS 278-299-4', 'NSC-760352', 'DTXCID8026646', 'CHEBI:31370', 'SCE-1365 HYDROCHLORIDE', 'ABBOTT-50192 (HCL)', 'NSC 760352', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid 7(sup 2)-(Z)-(O-methyloxime), hydrochloride (2:1)', 'SCE-1365 (TAKEDA) (BASE)', 'Cefmenoxime hydrochloride [USAN:USP:JAN]', '(6R,7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride', 'CEFMENOXIME HYDROCHLORIDE (MART.)', 'CEFMENOXIME HYDROCHLORIDE [MART.]', 'Cefmenoxime hydrochloride (USAN:USP:JAN)', 'CEFMENOXIME HYDROCHLORIDE (USP IMPURITY)', 'CEFMENOXIME HYDROCHLORIDE [USP IMPURITY]', 'Abbott 50192 (HCl)', 'Bestcall (TN)', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)sulfanyl)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid hydrochloride (2:1)', '7beta-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)sulfanyl)methyl)-3,4-didehydropenam-4-carboxylic acid hydrochloride (2:1)', 'Hydrochloride, Cefmenoxime', 'NCGC00167463-01', 'CHEMBL3183193', 'Cefmenoxime Hydrochloride (2:1)', 'Tox21_112467', 'MFCD01750403', 's4647', 'CEFMENOXIME HYDROCHLORIDE [MI]', 'AKOS040733637', 'Cefmenoxime hydrochloride (JP17/USP)', 'CCG-270623', 'CEFMENOXIME HYDROCHLORIDE [JAN]', 'CEFMENOXIME HYDROCHLORIDE [USAN]', 'CEFMENOXIME HYDROCHLORIDE [WHO-DD]', 'CAS-75738-58-8', 'C-2471', 'CEFMENOXIME HYDROCHLORIDE [ORANGE BOOK]', 'D01739', 'A838501', 'Cefmenoxime hemichloride, Antibiotic for Culture Media Use Only', '(6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride(2:1)', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(methoxyimino)acetylamino)-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid hemihydrochloride', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, HYDROCHLORIDE (2:1), (6R-(6.ALPHA.,7.BETA.(Z)))', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, HYDROCHLORIDE (2:1), (6R-(6alpha,7beta(Z)))', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, hydrochloride (2:1), (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, hydrochloride (2:1), (6R,7R)-', '7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride', 'Cefmenoxime (hydrochloride)', 'cefmenoxime', 'Cefmenoxime (hydrochloride)', '75738-58-8']	511.051478	-1.4131299999999976	both	mcedrug	pluskal_fda_drugs_5005_F6_id
CIKWKGFPFXJVGW-UHFFFAOYSA-N	CIKWKGFPFXJVGW	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	ETHACRIDINE	['ETHACRIDINE', '7-ethoxyacridine-3,9-diamine', '442-16-0', '2-Ethoxy-6,9-diaminoacridine', 'Etakridin', '6,9-Diamino-2-ethoxyacridine', '2,5-Diamino-7-ethoxyacridine', '3,9-Acridinediamine, 7-ethoxy-', 'Ophosept', 'NSC 163296', '7-Ethoxy-3,9-acridinediamine', 'Acrinol (monohydrate)', 'Acridine, 6,9-diamino-2-ethoxy-', 'NSC-163296', 'WIX85M1A6R', 'CHEMBL94007', 'Aethacridinum', 'Ethacridine (INN)', 'Ethacridinum', 'Etacridina', 'Acridine, 6,9-diamino-2-ethoxy- (8CI)', 'ETHACRIDINE [INN]', 'Ethacridine [INN:BAN]', 'Etacridina [INN-Spanish]', 'Ethacridinum [INN-Latin]', 'NCGC00160650-01', 'EINECS 207-130-9', 'UNII-WIX85M1A6R', 'Ophosept (TN)', '3, 7-ethoxy-', 'ETHACRIDINE [MI]', 'Cambridge id 5373030', 'ETHACRIDINE [WHO-DD]', 'SCHEMBL193949', '7-Ethoxy-3,9-diaminoacridine', 'Acridine,9-diamino-2-ethoxy-', 'DTXSID2048402', 'BDBM24709', 'CHEBI:135032', 'CIKWKGFPFXJVGW-UHFFFAOYSA-N', 'MFCD00438481', 'NSC163296', 'AKOS000541897', 'AS-13274', 'SBI-0207078.P001', 'NS00007760', 'D07924', 'AB00277299_02', 'A912814', 'W-106208', 'BRD-K24715592-043-01-4', 'Q27292662', 'Ethacridine (lactate monohydrate)', '6402-23-9', 'ETHACRIDINE', 'Ethacridine (lactate monohydrate)', '6402-23-9']	253.121512	0.87063	both	mcedrug	pluskal_fda_drugs_5005_F6_id
OBMNJSNZOWALQB-NCQNOWPTSA-N	OBMNJSNZOWALQB	C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	Grazoprevir	['Grazoprevir', 'MK-5172', '1350514-68-9', 'MK5172', 'Grazoprevir [INN]', 'MK-5172 ANHYDROUS', 'Grazoprevir anhydrous', 'MK 5172', 'Grazoprevir monohydrate', 'MK-5172 MONOHYDRATE', '8YE81R1X1J', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(33R,35S,91R,92R,5S)-5-(tert-butyl)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxamide', 'UNII-8YE81R1X1J', 'GRAZOPREVIR [MI]', 'MK-5172; Grazoprevir', 'GRAZOPREVIR [WHO-DD]', 'SCHEMBL2175313', 'CHEMBL2063090', 'C38H50N6O9S', 'GTPL11573', 'DTXSID50159234', 'CHEBI:132975', 'OBMNJSNZOWALQB-NCQNOWPTSA-N', 'EX-A2253', 'BDBM50485492', 's3728', 'AKOS030253227', 'CCG-270451', 'CS-1374', 'DB11575', 'GRAZOPREVIR COMPONENT OF ZEPATIER', 'ino[11,12-b]quinoxaline-8-carboxamide', 'ZEPATIER COMPONENT OF GRAZOPREVIR', 'NCGC00378916-02', 'AC-29227', 'AS-55861', 'HY-15298', 'MK-5172?', 'NS00073062', 'D82934', 'A887766', 'EN300-19880554', 'Zepatier [elbasvir (NS5A inhibitor) + grazoprevir]', 'Q19786991', 'Z2608566420', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0(3),(1)(2).0?,(1)?.0(1)?,(2)?]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0?,??.0?,??.0??,??]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(1R,2S)-N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-cyclopropanecarboxamide, cyclic (1-->2)-ether;MK-5172', '1356446-42-8', 'CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, (1R,2S)-', 'oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec', 'Grazoprevir', 'Grazoprevir', '1350514-68-9']	766.335998	1.893950000000004	both	mcedrug	pluskal_fda_drugs_5005_F6_id
LKDRXBCSQODPBY-VRPWFDPXSA-N	LKDRXBCSQODPBY	OCC1(O)OCC(O)C(O)C1O	OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	D-Arabino-Hex-2-ulo-Pyranose	['D-Arabino-Hex-2-ulo-Pyranose', 'D-Fru', 'D-Fructopyranose', 'D-Fructopyranoside', 'D-Fructose', 'Fru', 'Fructopyranose', 'Fructopyranoside', 'Fructose', 'CHEBI:37714', 'fructosteril', 'laevoral', 'laevosan', 'levugen', 'UNII-R73GS1TJE0', 'HSDB 526', 'Fruchtzucker', 'Fruktose', 'Laevulose', 'Levolose', 'BRN 1423189', 'arabino-hex-2-ulose', '[14C]-Fructose', '4-01-00-04402 (Beilstein Handbook Reference)', 'SCHEMBL239448', '(3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol', 'CHEMBL2325229', 'CHEBI:15824', 'CHEBI:28757', 'LKDRXBCSQODPBY-VRPWFDPXSA-N', 'AKOS004910390', 'F0317', 'C05003', 'TOPIRAMATE IMPURITY, FRUCTOSE-(USP IMPURITY)', 'Q27117234', 'EB37038E-44A6-4AF7-B0D8-47A315AD2F74', 'FRUCTOSE (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', '(3S,4R,5R)-2-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', '57-48-7', 'D-Arabino-Hex-2-ulo-Pyranose', 'D-Fructose', '57-48-7']	180.063388	-3.2198	negative	mcedrug	pluskal_fda_drugs_5005_F6_id
MCIACXAZCBVDEE-CUUWFGFTSA-N	MCIACXAZCBVDEE	CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1	Ertugliflozin	['Ertugliflozin', '1210344-57-2', 'PF-04971729', 'Steglatro', 'PF04971729', 'MK-8835', 'PF 04971729', '(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'UNII-6C282481IP', '(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'PF-04971729-00', '6C282481IP', 'CHEMBL1770248', 'PF 04971729-00', '1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-beta-L-idopyranose', '(1S,2S,3S,4R,5S)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol', '5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol', 'beta-L-Idopyranose, 1,6-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-5-C-(hydroxymethyl)-', '(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'beta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-', 'Ertugliflozin [USAN:INN]', 'ertugliflozina', 'ertugliflozine', 'ertugliflozinum', '(1S,2S,3S,4R,5S)-5-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-(HYDROXYMETHYL)-6,8-DIOXABICYCLO(3.2.1)OCTANE-2,3,4-TRIOL', '(1s,2s,3s,4r,5s)-5-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-hydroxymethyl-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol', 'ERTUGLIFLOZIN [MI]', 'ERTUGLIFLOZIN [INN]', 'Ertugliflozin (USAN/INN)', 'ERTUGLIFLOZIN [USAN]', 'SCHEMBL181047', 'ERTUGLIFLOZIN [WHO-DD]', 'GTPL8376', 'PF-04971729;Ertugliflozin', 'A10BK04', 'DTXSID40153120', 'EX-A407', 'CHEBI:188719', 'MCIACXAZCBVDEE-CUUWFGFTSA-N', 'ERTUGLIFLOZIN [ORANGE BOOK]', 'AMY32613', 'BDBM50342885', 'MFCD21609259', 's5413', 'AKOS025404928', 'STELUJAN COMPONENT ERTUGLIFLOZIN', 'CCG-269087', 'CS-0976', 'DB11827', 'SEGLUROMET COMPONENT ERTUGLIFLOZIN', 'AC-29007', 'AS-35204', 'ERTUGLIFLOZIN COMPONENT OF STELUJAN', 'HY-15461', 'ERTUGLIFLOZIN COMPONENT OF SEGLUROMET', 'NS00072894', 'D10313', 'EN300-7393259', 'J-504029', 'Q27077223', '(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol', '(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol', 'Ertugliflozin', 'Ertugliflozin', '1210344-57-2']	436.128881	0.7299599999999995	both	mcedrug	pluskal_fda_drugs_5005_F6_id
HJWLJNBZVZDLAQ-UHFFFAOYSA-N	HJWLJNBZVZDLAQ	CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1	CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1	OCLACITINIB	['OCLACITINIB', '1208319-26-9', 'PF-03394197', 'JAKI', 'Oclacitinib [USAN]', 'N-Methyl-1-(trans-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide', '99GS5XTB51', 'MFCD25976611', 'Oclacitinib (USAN)', 'N-Methyl-1-((1r,4r)-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide', 'PF 03394197', 'PF-03394197(Oclacitinib)', 'N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide', 'Oclacitinib [USAN:INN]', 'UNII-99GS5XTB51', 'N-Methyl-1-[trans-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide', 'JAK-I', 'OCLACITINIB [MI]', 'Apoquel (veterinary use)', 'OCLACITINIB [INN]', 'PF03394197', 'SCHEMBL261673', 'SCHEMBL261679', 'Oclacitinib,PF-03394197', 'GTPL9696', 'CHEMBL2103874', 'OCLACITINIB [GREEN BOOK]', 'SCHEMBL19229712', 'SCHEMBL19273287', 'SCHEMBL22406313', 'SCHEMBL22406314', 'BDBM185700', 'DTXSID501016299', 'AMY19409', 'BCP07898', 'EX-A1602', 'PF-03394197, JAKi', 'AKOS026750309', 'AKOS027439963', 'CS-3277', 'US9161939, 1a', 'NCGC00390707-01', 'NCGC00390707-03', 'NCGC00390707-08', 'AC-32992', 'AS-17051', 'HY-13577', 'SY070791', 'NS00134304', 'PF 03394197;PF03394197;Oclacitinib', 'D10141', 'N11414', 'A927519', 'Q27272209', 'Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4- ylamino)-, trans-', 'CYCLOHEXANEMETHANESULFONAMIDE, N-METHYL-4-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-, TRANS-', 'N-METHYL(TRANS-4-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)CYCLOHEXYL)METHANESULFONAMIDE', 'N-Methyl(trans-4-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)cyclohexyl) methanesulfonamide', 'N-methyl-1-[(1r,4r)-4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl]methanesulfonamide', 'Oclacitinib (maleate)', '1640292-55-2', 'OCLACITINIB', 'Oclacitinib (maleate)', '1640292-55-2']	337.157246	0.6930699999999999	both	mcedrug	pluskal_fda_drugs_5005_F6_id
AFCGFAGUEYAMAO-UHFFFAOYSA-N	AFCGFAGUEYAMAO	CC(=O)NCCCS(=O)(=O)O	CC(=O)NCCCS(=O)(=O)O	Acamprosate	['Acamprosate', '77337-76-9', 'N-Acetylhomotaurine', '3-acetamidopropane-1-sulfonic acid', 'Acamprosato', 'Acamprosatum', '3-Acetamido-1-propanesulfonic acid', '3-(Acetylamino)propanesulphonic acid', 'Acamprosatum [INN-Latin]', 'Acamprosato [INN-Spanish]', 'HSDB 7358', 'UNII-N4K14YGM3J', 'EINECS 278-667-4', 'N4K14YGM3J', 'Acamprosate (INN)', 'Aotal', 'N-acetyl homotaurine', 'CHEBI:51041', '1-Propanesulfonic acid, 3-(acetylamino)-', 'DTXSID3044259', '3-(acetylamino)propane-1-sulfonate', 'acamprostate', '3-(ACETYLAMINO)PROPANE-1-SULPHONATE', 'ACAMPROSATE [INN]', 'Acamprosatum (INN-Latin)', 'Acamprosato (INN-Spanish)', 'Acamprosate (calcium)', 'Acamprosate [INN:BAN]', 'Aotal (TN)', '1-Propanesulfonic acid,3-(acetylamino)-', 'N Acetylhomotaurine', 'ACAMPROSATE [HSDB]', 'ACAMPROSATE [VANDF]', 'SCHEMBL41983', 'ACAMPROSATE [WHO-DD]', 'GTPL7106', '3-Acetamido-1-propansulfonsaure', 'CHEMBL1201293', 'DTXCID1024259', '3-acetamidopropane-1-sulfonicacid', 'N07BB03', 'HMS3743O03', 'N-(3-sulfopropyl)ethanimidic acid', '3-(acetylamino)propanesulphonicacid', 'CDA33776', 'HY-B0681', 'AKOS006272019', 'DB00659', 'AS-64312', 'CS-0009584', 'NS00008367', 'D07058', 'EN300-708768', 'F87571', 'Q337668', 'SR-01000944872', 'SR-01000944872-1', '1alpha Hydroxyvitamin D3-d6 (26,26,26,27,27,27-d6)', '77337-73-6', 'Acamprosate', 'Acamprosate (calcium)', '77337-73-6']	181.040879	-0.5995999999999997	both	mcedrug	pluskal_fda_drugs_5005_F7_id
NEYNJQRKHLUJRU-DZUOILHNSA-N	NEYNJQRKHLUJRU	CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O	CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	pentagastrin	['pentagastrin', '5534-95-2', 'Peptavlon', 'Gastrodiagnost', 'ICI-50123', 'Pentagastrina', 'Pentagastrine', 'Pentagastrinum', 'Petogasrin', 'AY 6608', 'AY-6608', 'ICI 50123', 'ICI 50,123', 'UNII-EF0NX91490', 'DTXSID3048992', 'HSDB 3247', 'EF0NX91490', 'Boc-beta-ala-try-met-asp-phe(nh2)', 'EINECS 226-889-7', 'NSC 367746', 'NSC-367746', 'Pentagastrine [INN-French]', 'Pentagastrinum [INN-Latin]', 'BRN 5472892', 'CHEMBL1328', 'Pentagastrina [INN-Spanish]', 'DTXCID9028918', 'MFCD00076515', 'L-Phenylalaninamide, N-((1,1-dimethylethoxy)carbonyl)-beta-alanyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-', 'Pentagastrine (INN-French)', 'Pentagastrinum (INN-Latin)', 'N-Carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-L-alaninamide N-tert-butyl ester', 'N-t-Butyloxycarbonyl-beta-alanyl-L-tryptophyl-L-methion yl-L-aspartyl-L-phenylalanine amide', 'Pentagastrina (INN-Spanish)', 'PENTAGASTRIN (MART.)', 'PENTAGASTRIN [MART.]', 'Alaninamide, N-carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-, N-tert-butyl ester, L-', 'N-(alpha-Carbamoylphenethyl)-3-(2-(2-(3-(carboxyamino)propionamido)-3-indol-3-ylpropionamido)-4-(methylthio)butyramido)succinamic acid N-tert-butyl ester', 'N-(N-(N-(N-(N-tert-Butoxycarbonyl-beta-alanyl)-L-tryptophanyl)-L-methionyl)-L-aspartyl)-L-phenylalaninamide', 'Alaninamide, N-carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-, N-tert-butylester, L-', 'Gastrin Pentapeptide', 'CAS-5534-95-2', 'Pentapeptide, Gastrin', 'Peptavlon (TN)', 'Pentagastrin [USAN:INN:BAN:JAN]', 'PETAVLON', 'PENTAGASTRIN [MI]', 'PENTAGASTRIN [INN]', 'PENTAGASTRIN [JAN]', 'PENTAGASTRIN [HSDB]', 'PENTAGASTRIN [USAN]', 'PENTAGASTRIN [VANDF]', 'SCHEMBL26045', 'MLS006009992', 'PENTAGASTRIN [WHO-DD]', 'Pentagastrin (JAN/USAN/INN)', 'CHEBI:31974', 'V04CG04', 'NEYNJQRKHLUJRU-DZUOILHNSA-N', 'PENTAGASTRIN [ORANGE BOOK]', 'EX-A7390', 'HY-A0261', 'Boc-beta-Ala-Trp-Met-Asp-Phe-NH2', 'Tox21_113479', 'BDBM50024321', 'AKOS030213248', 'Tox21_113479_1', 'CS-5667', 'DB00183', 'N-(ALPHA-CARBAMOYLPHENETHYL)-3-', 'NCGC00167300-01', 'NCGC00183362-01', 'NCGC00183362-02', 'AS-56396', 'N-t-Boc-beta-Ala-Trp-Met-Asp-Phe amide', 'SMR004701067', 'NS00043181', 'D01631', 'EN300-19736421', 'Q423586', '(10S,13S,16S)-10-((1H-indol-3-yl)methyl)-16-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-2,2-dimethyl-13-(2-(methylthio)ethyl)-4,8,11,14-tetraoxo-3-oxa-5,9,12,15-tetraazaoctadecan-18-oic acid', '(3S)-3-[(2S)-2-[(2S)-2-(3-{[(tert-butoxy)carbonyl]amino}propanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid', '(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid', '3-{2-[2-(3-tert-Butoxycarbonylamino-propionylamino)-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid', 'L-PHENYLALANINAMIDE, N-((1,1-DIMETHYLETHOXY)CARBONYL)-.BETA.-ALANYL-L-TRYPTOPHYL-L-METHIONYL-L-.ALPHA.-ASPARTYL-', 'N-CARBOXY-.BETA.-ALANYL-L-TRYPTOPHYL-L-METHIONYL-L-ASPARTYLPHENYL-L-ALANINAMIDE N-TERT-BUTYL ESTER', 'pentagastrin', 'Pentagastrin', '5534-95-2']	767.331247	0.9823600000000065	both	mcedrug	pluskal_fda_drugs_5005_F7_id
DASYMCLQENWCJG-XUKDPADISA-N	DASYMCLQENWCJG	CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1	Cefetamet pivoxil	['Cefetamet pivoxil', '65243-33-6', 'Cefetamet pivoxyl', 'Globocef', 'Cefyl', 'Cefetamet pivaloyloxymethyl ester', 'F6XA85N260', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-', 'UNII-F6XA85N260', '7-(2 (2-Aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-desacetoxyceph-3-em-4-carboxylic acid pivaloyloxymethyl ester', 'CEFATAMET PIVOXIL', 'NCGC00181788-01', 'SCHEMBL74256', 'CEFATAMET PIVOXIL [MI]', 'CHEMBL4303443', 'DASYMCLQENWCJG-XUKDPADISA-', 'DTXSID40110016', 'CHEBI:135812', 'CEFETAMET PIVOXIL [WHO-DD]', '1705612-82-3', 'HY-B1894', 'Cefditoren impurity 3, Cefetamet Pivoxil', 'Ro-15-8075', '1ST12004', 'CS-0013956', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-METHYL-8-OXO-, (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER, (6R-(6.ALPHA.,7.BETA.(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-', 'InChI=1/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1', 'Cefetamet pivoxil hydrochloride', '111696-23-2', 'Cefetamet pivoxil (hydrochloride)', '2YE9732GFU', '105629-49-0', 'Ro 15-8075', 'Ceftamet Pivoxil', 'Cefetamet pivoxil hydrochloride (JAN)', 'Cefetamet pivoxil hydrochloride [JAN]', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride', 'UNII-2YE9732GFU', 'Cefetametpivoxil', 'Cefyl (TN)', 'CEMT-PI', 'CHEBI:31369', 'HY-B1894A', 'MFCD00864931', 's4865', 'AKOS025311433', 'CCG-269994', 'CS-5197', '(6R,7R)-(Pivaloyloxy)methyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride', 'DS-19418', 'CEFETAMET PIVOXIL HYDROCHLORIDE [MI]', 'ST51053008', 'CEFETAMET PIVOXIL HYDROCHLORIDE [MART.]', 'D01629', 'CEFETAMET PIVOXIL HYDROCHLORIDE [WHO-DD]', 'I06-1245', '(6R,7R)-(Pivaloyloxy)methyl7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatehydrochloride', '(6R,7R)-7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER HYDROCHLORIDE', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (6R-(6-alpha,7-beta(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride,(6R,7R)-', 'Cefetamet pivoxil', 'Cefetamet pivoxil (hydrochloride)', '111696-23-2']	511.11954	0.4043800000000005	both	mcedrug	pluskal_fda_drugs_5005_F7_id
CLIQCDHNPDMGSL-HNNXBMFYSA-N	CLIQCDHNPDMGSL	Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1	Cc1nc2c(cc(C(=O)N(C)C)cc2O[C@H]2CCOc3c2c(F)cc(F)c3)[nH]1	Tegoprazan	['Tegoprazan', '942195-55-3', 'Tegoprazan [INN]', 'CJ-12420', 'W017G7IF4S', 'LXI-15028', '7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-benzimidazole-5-carboxamide', '(S)-4-((5,7-Difluorochroman-4-yl)oxy)-N,N,2-trimethyl-1H-benzo[d]imidazole-6-carboxamide', '1H-Benzimidazole-5-carboxamide, 7-(((4S)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-yl)oxy)-N,N,2-trimethyl-', 'UNII-W017G7IF4S', 'Emixustat HCl', '(S)-4-((5,7-difluorochroman-4-yl)oxy)-N,N,2-trimethyl-1H-benzo(d)imidazole-6-carboxamide', 'K-CAB', 'TEGOPRAZAN [WHO-DD]', 'SCHEMBL2687723', 'CHEMBL4297583', 'SCHEMBL19236298', 'GTPL12008', 'CLIQCDHNPDMGSL-HNNXBMFYSA-N', '(S)-7-((5,7-DIFLUOROCHROMAN-4-YL)OXY)-N,N,2-TRIMETHYL-1H-BENZO(D)IMIDAZOLE-5-CARBOXAMIDE', 'EX-A4304', 'AKOS040742704', 'CJ12420', 'AC-36576', 'AS-84160', 'HY-17623', 'CS-0014702', 'E83739', 'CJ-12420; IN-A001; LXI-15028', 'Q27292116', '(-)-4-[((4S)-5,7-Difluoro-3,4-dihydro-2H-chromen-4-yl)oxy]-N,N,2-trimethyl-1H-benzimidazole-6-carboxamide', '7-(((4S)-5,7-Difluoro-3,4-dihydro-2H-chromen-4-yl)oxy)-N,N,2-trimethyl-1H-benzimidazole-5-carboxamide', '7-[[(4S)-5,7-Difluoro-3,4-dihydro-2H-1-benzopyran-4-yl]oxy]-N,N,2-trimethyl-1H-benzimidazole-5-carboxamide', '8BN', 'Tegoprazan', 'Tegoprazan', '942195-55-3']	387.139448	2.2365500000000003	both	mcedrug	pluskal_fda_drugs_5005_F7_id
BFYIZQONLCFLEV-DAELLWKTSA-N	BFYIZQONLCFLEV	C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12	C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12	EXEMESTANE	['EXEMESTANE', '107868-30-4', 'Aromasin', '6-Methyleneandrosta-1,4-diene-3,17-dione', 'Aromasine', 'Exemestano', 'Exemestanum', 'Fce 24304', 'FCE-24304', 'Exemestanum [INN-Latin]', '6-Methylene-androsta-1,4-diene-3,17-dione', 'Exemestano [INN-Spanish]', 'Androsta-1,4-diene-3,17-dione, 6-methylene-', 'FCE24304', 'PNU-155971', 'HSDB 7463', 'UNII-NY22HMQ4BX', 'NY22HMQ4BX', 'C20H24O2', 'CCRIS 9351', 'CHEBI:4953', 'DTXSID5023037', 'Exemestane (Standard)', 'NSC713563', 'NSC-758907', 'PNU 155971', 'Exemestane(FCE 24304)', 'DTXCID003037', '(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dione', '(8R,9S,10R,13S,14S)-10,13-Dimethyl-6-methylene-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17(10H,14H)-dione', 'Aromasil', 'NSC 758907', '(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione', 'EXE', 'Exemestanum (INN-Latin)', 'Exemestano (INN-Spanish)', 'EXEMESTANE (MART.)', 'EXEMESTANE [MART.]', 'EXEMESTANE (USP-RS)', 'EXEMESTANE [USP-RS]', '6-methylideneandrosta-1,4-diene-3,17-dione', 'examestane', 'EXEMESTANE (EP MONOGRAPH)', 'EXEMESTANE [EP MONOGRAPH]', 'Exemestane [USAN:INN:BAN]', 'EXEMESTANE (USP MONOGRAPH)', 'EXEMESTANE [USP MONOGRAPH]', 'Nikidess', '(8alpha,10alpha,13alpha)-6-Methylideneandrosta-1,4-Diene-3,17-Dione', 'Aromasin (TN)', 'SMR000466314', 'CAS-107868-30-4', 'Curator_000009', 'Exemestane (JAN/USP/INN)', 'NCGC00095289-01', 'Androsta-1,4-diene-3,17-dione, 6-methylene-; 6-Methyleneandrosta-1,4-diene-3,17-dione; Aromasil; Aromasin; Exemestane; FCE 24304', 'Exemestane [INN]', 'Exemestane; aromasin', 'Exemestane, Aromasin', 'EXEMESTANE [MI]', 'EXEMESTANE [JAN]', 'EXEMESTANE [HSDB]', 'EXEMESTANE [USAN]', 'EXEMESTANE [VANDF]', 'SCHEMBL6215', 'Aromasin (Pharmacia Upjohn)', 'EXEMESTANE [WHO-DD]', 'MLS000759419', 'MLS001424062', 'GTPL7073', '6-Methylenandrosta-1,17-dione', 'CHEMBL1200374', 'EXEMESTANE [ORANGE BOOK]', 'Exemestane, >=98% (HPLC)', 'L02BG06', 'BFYIZQONLCFLEV-DAELLWKTSA-N', 'BCPP000235', 'HMS2051J04', 'HMS3713H12', 'BCP23353', 'Tox21_111499', 'BDBM50398447', 'HY-13632R', 'MFCD00866994', 'PNU155971', 's1196', 'AKOS015840113', 'AKOS015895161', 'Tox21_111499_1', 'AC-2171', 'BCP9000676', 'CCG-100995', 'CS-1766', 'DB00990', 'KS-5136', 'NC00245', 'NSC-713563', 'NCGC00271596-03', '6-methylenandrost-1,4-dien-3,17-dione', 'AS-31053', 'CPD000466314', 'HY-13632', 'BCP0726000226', '6-Methylen-androst-1,4-diene-3,17-dione', 'CS-0694867', 'E0941', 'NS00000304', 'C08162', 'D00963', 'AB00639936-06', 'AB00639936-08', 'AB00639936-09', 'AB00639936-10', 'AB00639936_11', 'A801772', 'Q418819', 'SR-01000759393', 'SR-01000759393-4', 'BRD-K33425534-001-12-5', 'Exemestane, European Pharmacopoeia (EP) Reference Standard', 'Exemestane, United States Pharmacopeia (USP) Reference Standard', 'Exemestane, Pharmaceutical Secondary Standard; Certified Reference Material', 'Exemestane for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1S,2R,10R,11S,15S)-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,14-dione', 'EXM', 'EXEMESTANE', 'Exemestane', '107868-30-4']	296.17763	4.029500000000003	positive	mcedrug	pluskal_fda_drugs_5005_F7_id
WIXFIQKTHUVFDI-UHFFFAOYSA-N	WIXFIQKTHUVFDI	CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O	CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O	Menadione bisulfite	['Menadione bisulfite', '130-36-9', 'menadione sulfonic acid', '2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid', 'MENADIONEBISULPHITE', 'I2BE1ZEN8I', '2-Naphthalenesulfonic acid, 1,2,3,4-tetrahydro-2-methyl-1,4-dioxo-', 'CHEBI:63930', '2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid', '1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulfonic acid', 'UNII-I2BE1ZEN8I', 'SCHEMBL459525', 'MENADIONE SULFUROUS ACID', 'CHEMBL1159684', 'DTXSID40859256', 'Q27132916', 'Menadione bisulfite (sodium)', '130-37-0', 'Menadione bisulfite', 'Menadione bisulfite (sodium)', '130-37-0']	254.024894	0.99278	negative	mcedrug	pluskal_fda_drugs_5005_F7_id
POPFMWWJOGLOIF-XWCQMRHXSA-N	POPFMWWJOGLOIF	CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	flurandrenolide	"['flurandrenolide', 'Fludroxycortide', '1524-88-5', 'Flurandrenolone', 'Cordran', 'Fluorandrenolone', 'Haelan', 'Fludroxicortidum', 'Drenison', 'Drocort', 'Sermaka', 'Flurandrenolone acetonide', 'Haldrone-F', 'Alondra-F', 'Fluorandrenolone acetonide', 'Fludroxicortida', 'Fluradrenolide', 'Fludrossicortide [DCIT]', 'Fludrossicortide', 'Fludroxycortidum', 'CORDRAN SP', 'Fludroxycortidum [INN-Latin]', 'Fludroxicortida [INN-Spanish]', 'Fludroxicortide', 'Fludroxycortid', 'HSDB 3084', 'UNII-8EUL29XUQT', '8EUL29XUQT', 'EINECS 216-196-8', 'L 33379', 'DTXSID2047434', 'Fludroxycortide [INN]', 'Acetonide of 6alpha-fluoro-16alpha-hydroxyhydrocortisone', '6alpha-Fluoro-16alpha-hydroxyhydrocortisone 16,17-acetonide', '6alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxypregn-4-ene-3,20-dione, cyclic 16,17-acetal with acetone', 'NSC-757869', 'Flurandrenolide [USAN:USP]', '6alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxyprogesterone cyclic 16,17-acetal with acetone', 'MLS000069556', 'MLS001148136', 'Pregn-4-ene-3,20-dione, 6-fluoro-11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-', 'Pregn-4-ene-3,20-dione, 6alpha-fluoro-11beta,16alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'DTXCID0027434', 'Fluoroandrenolone acetonide', 'NSC 757869', 'Pregn-4-ene-3,20-dione, 6-alpha-fluoro-11-beta,16-alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'SMR000058825', 'CORDRAN-N COMPONENT FLURANDRENOLIDE', 'Floudroxycortide', 'FLURANDRENOLIDE COMPONENT OF CORDRAN-N', 'Flurandrenolide 100 microg/mL in Acetonitrile', 'Flurandrenolide [USAN]', 'Flurandrenolide (USAN:USP)', 'Fludroxycortidum (INN-Latin)', 'Fludroxicortida (INN-Spanish)', 'FLUDROXYCORTIDE (MART.)', 'FLUDROXYCORTIDE [MART.]', 'FLURANDRENOLIDE (USP-RS)', 'FLURANDRENOLIDE [USP-RS]', 'FLURANDRENOLIDE (USP MONOGRAPH)', 'FLURANDRENOLIDE [USP MONOGRAPH]', '(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one', ""(2S,6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS)-2-fluoro-7-hydroxy-8b-(2-hydroxyacetyl)-6a,8a,10,10-tetramethyl-5,6,6a,6b,7,8,8a,8b,11a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4(2H)-one"", 'Flurandrenolide (USP)', 'CORDRAN (TN)', 'Fludroxycortide;Flurandrenolone', 'Fludroxycortide (JAN/INN)', 'NCGC00016586-01', 'CAS-1524-88-5', 'Prestwick_1065', 'Opera_ID_1618', 'Prestwick0_000645', 'Prestwick1_000645', 'Prestwick2_000645', 'Prestwick3_000645', 'SCHEMBL4694', 'FLURANDRENOLIDE [MI]', 'BSPBio_000649', 'FLUDROXYCORTIDE [JAN]', 'FLURANDRENOLIDE [HSDB]', 'SPBio_002570', 'FLURANDRENOLIDE [VANDF]', 'BPBio1_000715', 'CHEBI:5127', 'GTPL7606', 'CHEMBL1201012', 'FLUDROXYCORTIDE [WHO-DD]', 'D07AC07', 'HMS1570A11', 'HMS2097A11', 'HMS2233C04', 'HMS3714A11', 'HY-B1013', 'PREGN-4-ENE-3,20-DIONE, 6-FLUORO-11,21-DIHYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (6.ALPHA.,11.BETA.,16.ALPHA.)-', 'Tox21_110509', 'Tox21_302611', 'FLURANDRENOLIDE [ORANGE BOOK]', 'Tox21_110509_1', 'CCG-220645', 'CS-4526', 'DB00846', 'NCGC00023234-03', 'NCGC00023234-05', 'NCGC00256709-01', 'MS-27824', 'NS00010341', 'D00328', 'F85212', 'EN300-19631165', 'SR-01000003119', 'Q5462632', 'SR-01000003119-3', 'W-108052', 'BRD-K00824317-001-03-0', '(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one', '(4R,8S,9S,11S,13R,19S)-19-Fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one', 'flurandrenolide', 'Flurandrenolide', '1524-88-5']"	436.226117	2.498700000000001	negative	mcedrug	pluskal_fda_drugs_5005_F7_id
POZRVZJJTULAOH-LHZXLZLDSA-N	POZRVZJJTULAOH	C#CC1(O)CCC2C3CCC4=Cc5c(cno5)CC4(C)C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cno5)C[C@]4(C)[C@H]3CC[C@@]21C	danazol	"['danazol', 'Danocrine', '17230-88-5', 'Chronogyn', 'Winobanin', 'Danol', 'Cyclomen', 'Danazolum', 'Ladogal', 'Danzol', 'Danatrol', 'Danazol, USP', 'WIN-17757', 'WIN 17,757', 'Danazole', 'N29QWW3BUO', '(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol', 'WIN 17757', 'Danovaol', 'CHEBI:4315', 'Danokrin', 'DTXSID2022880', 'NSC-270916', 'NCGC00164400-01', 'Danogen', 'Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol, (17alpha)-', 'Danazolum [INN-Latin]', 'NSC 270916', 'Bonzol', 'DTXCID202880', 'Danocrine (TN)', 'SMR000058321', 'CCRIS 6747', 'EINECS 241-270-1', 'UNII-N29QWW3BUO', 'Vasaloc', '17-alpha-Pregn-4-en-20-yno(2,3-d)isoxazol-17-ol', 'Optina', 'Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol, (17alpha)-', '17-alpha-2,4-Pregnadien-20-yno(2,3-d)isoxazol-17-ol', '17alpha-Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol', 'NSC270916', 'Win 17, 757', 'Prestwick_150', 'CAS-17230-88-5', 'Danazol [USAN:USP:INN:BAN:JAN]', 'DANAZOL [VANDF]', 'ethynyl(dimethyl)[?]ol', '2,3-Isoxazolethisterone', 'DANAZOL [USAN]', 'DANAZOL [INN]', 'DANAZOL [JAN]', 'DANAZOL [MI]', 'DANAZOL [MART.]', 'Prestwick0_000105', 'Prestwick1_000105', 'Prestwick2_000105', 'Prestwick3_000105', 'DANAZOL [USP-RS]', 'DANAZOL [WHO-DD]', 'CHEMBL1479', 'SCHEMBL21107', 'BSPBio_000090', '(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol', 'MLS001066617', 'MLS001306473', 'Danazol (JP17/USP/INN)', 'DANAZOL [ORANGE BOOK]', 'SPBio_002029', 'BPBio1_000100', 'GTPL6942', 'DANAZOL [USP MONOGRAPH]', '2,4,17alpha-Pregnadien-20-yno[2,3-d]-isoxa-zol-17-ol', 'Win-17,757', 'HMS1568E12', 'HMS2090A22', 'HMS2095E12', 'HMS2231M08', 'HMS3259M10', 'HMS3712E12', 'Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol,(17alpha)-', ""[1,2]oxazolo[4',5':2,3]-17alpha-pregn-4-en-20-yn-17-ol"", '17.Alpha.-Pregna-2, {4-dien-20-yno[2,3-d]isoxazol-17-ol}', 'BCP11914', 'HY-B1029', 'Tox21_112114', 'Tox21_301940', 'BDBM50423541', 'MFCD00056838', 's9506', 'AKOS015961192', 'Danazol (1.0 mg/mL in acetonitrile)', 'Tox21_112114_1', 'AC-6836', 'CCG-220105', 'CS-4547', 'Danazol 100 microg/mL in Acetonitrile', 'DB01406', 'NC00557', 'NCGC00179665-01', 'NCGC00179665-02', 'NCGC00179665-04', 'NCGC00255335-01', '1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol', 'AS-13035', 'NS00004972', 'C06938', 'D00289', 'Q419652', 'SR-01000760722', 'SR-05000000445', 'SR-01000760722-2', 'SR-05000000445-2', 'W-107864', '17a-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol', 'BRD-K48970916-001-03-0', '(17a)-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol', '17a-Pregna-2,4-dien-20-yne-[2,3-d]isoxazole-17b-ol', '1-(P-TOSYL)-3,4,4-TRIMETHYL-2-IMIDAZOLINIUMIODIDE', '17 alpha-pregna-2,4-dien-20-yno[2,3-D] isoxazol-17 beta-ol', '17.ALPHA.-PREGNA-2,4-DIEN-20-YNO(2,3)-DISOXAZOL-17-OL', 'Pregna-2, {4-dien-20-yno[2,3-d]isoxazol-17-ol,} (17.alpha.)-', 'PREGNA-2,4-DIEN-20-YNO(2,3-D)ISOXAZOL-17-OL,(17.ALPHA.)-', '(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol', '(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol', '1-ethynyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-10a,12a-dimethyl-1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol', '1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazole- pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol deriv.', 'danazol', 'Danazol', '17230-88-5']"	337.204179	4.111580000000004	positive	mcedrug	pluskal_fda_drugs_5005_F7_id
GSNHKUDZZFZSJB-HLMSNRGBSA-N	GSNHKUDZZFZSJB	Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1	Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1	Maraviroc	['Maraviroc', '376348-65-1', 'Selzentry', 'Celsentri', 'UK-427857', 'UK-427,857', 'UK 427857', 'MD6P741W8A', 'CHEMBL256907', 'CHEMBL584744', 'MVC', 'CHEMBL1201187', 'DTXSID8048949', 'CHEBI:63608', '4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', 'NCGC00183109-02', '4,4-difluoro-N-((1S)-3-((1R,5S)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexane-1-carboxamide', '4,4-difluoro-N-[(1S)-3-[(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', '4,4-Difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide', 'Cyclohexanecarboxamide, 4,4-difluoro-N-((1S)-3-((3-exo)-3-(3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl)-8-azabicyclo(3.2.1)oct-8-yl)-1-phenylpropyl)-', 'Celsentri(TM)', 'Selzentry(TM)', '[3H]maraviroc', '2414315-81-2', '4,4-difluoro-N-((1S)-3-((1R,5S)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide', '4,4-Difluoro-N-((S)-3-((1R,3R,5S)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexane-1-carboxamide', '4,4-Difluoro-N-[(1s)-3-{(3-Exo)-3-[3-Methyl-5-(Propan-2-Yl)-4h-1,2,4-Triazol-4-Yl]-8-Azabicyclo[3.2.1]oct-8-Yl}-1-Phenylpropyl]cyclohexanecarboxamide', 'PRO 140 & Maraviroc', 'maravirocum', 'Maraviroc [INN:BAN:JAN]', 'UNII-MD6P741W8A', 'Rel-Maraviroc', 'HSDB 8021', 'Maraviroc, endo-', '4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide', 'Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-', 'UK-427,857 maraviroc (MVC)', 'MARAVIROC [INN]', 'MARAVIROC [JAN]', 'MARAVIROC [MI]', '[3H]UK 427,857', '[3H]UK-427,857', 'MARAVIROC [VANDF]', 'A3C7SRV8DV', 'MARAVIROC [MART.]', 'MARAVIROC [WHO-DD]', 'SCHEMBL51991', 'GTPL803', 'GTPL806', 'MARAVIROC [EMA EPAR]', 'Isopropyl, 4,4-difluoro-N-((1S)-3-{(1R,3s,5S)-3-(3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl)-8-azabicyclo(3.2.1)octan-8-yl}-1-phenylpropyl)cyclohexanecarboxamide', 'MLS006011960', 'SCHEMBL2177194', 'SCHEMBL4576508', 'MARAVIROC [ORANGE BOOK]', 'DTXCID5028875', 'Maraviroc, >=98% (HPLC)', 'EX-A200', 'CHEBI:184662', 'GSNHKUDZZFZSJB-HLMSNRGBSA-N', 'GSNHKUDZZFZSJB-QUMGSSFMSA-N', 'AMY12578', 'Tox21_113369', 'AC-558', 'BDBM50334986', 'BDBM50464147', 'BDBM50583789', 'MFCD13188530', 'AKOS025402143', 'AKOS032946723', 'AKOS032960315', 'CS-0366', 'DB04835', 'NCGC00183109-01', 'AS-75265', 'exo-4,4-Difluoro-N-[3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1(S)-phenylpropyl]cyclohexanecarboxamide', 'HY-13004', 'PRO 140 (Anti-CCR5 monoclonal antibody) & exo-4,4-Difluoro-N-[3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1(S)-phenylpropyl]cyclohexanecarboxamide', 'SMR004703532', 'CAS-376348-65-1', 'EN300-128501', 'EN300-7367238', 'EN300-22828861', 'Q421369', 'SR-01000942244', 'J-521678', 'SR-01000942244-1', 'BRD-A23284911-001-02-4', 'Z1614451557', '4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1S,5S)-3-(3-isopropyl-5-methyl-[1,2,4]triazol-4-yl)-8-aza-bicyclo[3.2.1]oct-8-yl]-1-phenyl-propyl}-amide', '4,4-difluoro-N-((1S)-3-(3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide', '4,4-difluoro-N-((S)-3-((1S,3S,5R)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide', '4,4-difluoro-N-((S)-3-(3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide', '4,4-difluoro-N-[(1S)-3-[(1R,3R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', '4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide', '4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', '4,4-Difluoro-N-[(1S)-3-[(1R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboximidic acid', '4,4-Difluoro-N-[(1S)-3-[(3-endo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide', '4,4-difluoro-N-{(1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexanecarboxamide', '4,4-diluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide', 'Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-[(3-endo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-', 'Cyclohexanecarboxamide,4,4-difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-', 'MRV', 'Maraviroc', 'Maraviroc', '376348-65-1']	513.327917	5.786790000000006	both	mcedrug	pluskal_fda_drugs_5005_F8_id
JIVPVXMEBJLZRO-UHFFFAOYSA-N	JIVPVXMEBJLZRO	NS(=O)(=O)c1c(Cl)ccc(C2(O)NC(=O)c3ccccc32)c1	NS(=O)(=O)c1c(Cl)ccc(C2(O)NC(=O)c3ccccc32)c1	chlorthalidone	"['chlorthalidone', '77-36-1', 'Chlortalidone', 'Phthalamudine', 'Chlorphthalidolone', 'Hygroton', 'Phthalamodine', 'Natriuran', 'Chlorthalidon', 'Thalitone', 'Chlorothalidone', 'Chlorphthalidone', 'Saluretin', 'Zambesil', 'Igroton', 'Isoren', 'Oradil', 'Renon', 'Hydro-Long', 'Chlortalidonum', 'Oxodolin', 'Oksodolin (oxodolin)', 'Racemic chlorthalidone', '2-Chloro-5-(1-hydroxy-3-oxoisoindolin-1-yl)benzenesulfonamide', 'G-33182', 'Demi-Regroton', '2-Chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide', ""1-Keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline"", '3-Hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine', ""3-(4'-Chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine"", '1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline', 'NSC-69200', 'G 33182', 'Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-', '2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide', 'CHEBI:3654', 'Q0MQD1073Q', 'Chlortalidone [INN]', 'DTXSID4022812', 'Benzenesulfonamide, 2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)-', '2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide', '2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide', 'Chlorthalidone (Chlortalidone)', 'MLS000069531', 'DTXCID902812', 'Clortalidone', 'Famolin', 'Higroton', 'Oxodoline', 'Urolin', 'NSC69200', 'CLORPRES COMPONENT CHLORTHALIDONE', 'KERLEDEX COMPONENT CHLORTHALIDONE', 'REGROTON COMPONENT CHLORTHALIDONE', 'COMBIPRES COMPONENT CHLORTHALIDONE', 'TENORETIC COMPONENT CHLORTHALIDONE', 'Clortalidona', 'SMR000058635', '(+-)-Hygroton', 'CHLORTHALIDONE COMPONENT OF CLORPRES', 'CHLORTHALIDONE COMPONENT OF KERLEDEX', 'CHLORTHALIDONE COMPONENT OF REGROTON', 'Clortalidone [DCIT]', '(+-)-Chlorthalidone', 'CHLORTHALIDONE COMPONENT OF COMBIPRES', 'CHLORTHALIDONE COMPONENT OF TENORETIC', 'LOPRESSIDONE COMPONENT CHLORTHALIDONE', 'DEMI-REGROTON COMPONENT CHLORTHALIDONE', 'CHLORTHALIDONE COMPONENT OF LOPRESSIDONE', 'CHLORTHALIDONE COMPONENT OF DEMI-REGROTON', '2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzene-1-sulfonamide', 'CHLORTALIDONE (MART.)', 'CHLORTALIDONE [MART.]', 'Chlortalidonum [INN-Latin]', 'Clortalidona [INN-Spanish]', 'CHLORTHALIDONE (USP-RS)', 'CHLORTHALIDONE [USP-RS]', 'Hydroton', 'CHLORTALIDONE (EP IMPURITY)', 'CHLORTALIDONE [EP IMPURITY]', 'CHLORTALIDONE (EP MONOGRAPH)', 'CHLORTALIDONE [EP MONOGRAPH]', 'CHLORTHALIDONE (USP MONOGRAPH)', 'CHLORTHALIDONE [USP MONOGRAPH]', 'Thalitone (TN)', 'Hygroton (TN)', 'Chlorthalidone (USP)', 'HSDB 3035', 'SR-01000721929', 'EINECS 201-022-5', 'NSC 69200', '3-Hydroxy-3-[4-chloro-3-sulfamylphenyl]phthalimidine', 'Chlortalidone (JAN/INN)', 'BRN 0312295', 'Chlorthalidone [USAN:USP]', 'UNII-Q0MQD1073Q', 'Oksodolin', 'CAS-77-36-1', 'NCGC00016317-01', 'Prestwick_759', 'Regroton (Salt/Mix)', 'Combipres (Salt/Mix)', 'Spectrum_000146', 'Opera_ID_138', '(.+/-.)-Hygroton', 'Prestwick0_000351', 'Prestwick1_000351', 'Prestwick2_000351', 'Prestwick3_000351', 'Spectrum2_000099', 'Spectrum3_000349', 'Spectrum4_000957', 'Spectrum5_000743', '(.+/-.)-Chlorthalidone', 'CHLORTALIDONE [JAN]', 'CHLORTHALIDONE [MI]', 'CHEMBL1055', 'SCHEMBL26234', 'BSPBio_000441', 'BSPBio_002017', 'CHLORTHALIDONE [HSDB]', 'CHLORTHALIDONE [USAN]', 'KBioGR_001574', 'KBioSS_000626', '5-22-07-00602 (Beilstein Handbook Reference)', 'CHLORTHALIDONE [VANDF]', 'DivK1c_000731', 'SPECTRUM1500187', 'SPBio_000058', 'SPBio_002362', 'CHLORTALIDONE [WHO-DD]', 'CHLORTALIDONE [WHO-IP]', 'BPBio1_000487', 'GTPL7147', 'BDBM25900', 'HMS502E13', 'KBio1_000731', 'KBio2_000626', 'KBio2_003194', 'KBio2_005762', 'KBio3_001237', 'C03BA04', 'CHLORTHALIDONECHLORTHALIDONE', 'NINDS_000731', 'HMS1569G03', 'HMS1920M09', 'HMS2091E12', 'HMS2096G03', 'HMS2236D07', 'HMS3259H04', 'HMS3372A07', 'HMS3713G03', 'Pharmakon1600-01500187', 'BCP27835', 'CHLORTHALIDONE [ORANGE BOOK]', 'Tox21_110369', 'CCG-38917', 'MFCD00036257', 'NSC756692', 's3074', 'Chlortalidone 1.0 mg/ml in Methanol', 'CHLORTALIDONUM [WHO-IP LATIN]', 'AKOS005599810', 'Tox21_110369_1', 'DB00310', 'KS-1342', 'NC00690', 'NSC-756692', 'IDI1_000731', 'NCGC00094616-01', 'NCGC00094616-02', 'NCGC00094616-03', 'NCGC00094616-04', 'NCGC00094616-07', 'AC-11367', 'HY-15833', 'SBI-0051313.P003', '[(3,5-Difluorophenyl)amino](oxo)aceticacid', 'AB00051946', 'NS00000540', 'C76474', 'D00272', 'AB00051946_12', 'A839067', 'EN300-18527725', 'Q425289', 'SR-01000721929-2', 'SR-01000721929-3', 'W-104322', 'BRD-A26384407-001-05-3', 'BRD-A26384407-001-15-2', 'Z1741981513', '2-Chloro-5(1-hydroxy-3-oxo-1-isoindolinyl) benzenesulfonamide', '2-Chloro-5-(1-hydroxy-3-oxo-1H-isoindolinyl)benzenesulfonamide', 'Chlorthalidone, European Pharmacopoeia (EP) Reference Standard', '2-chloro-5-(1,3-dihydroxy-1H-isoindol-1-yl)benzene-1-sulfonamide', 'Benzenesulfonamide,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-', 'Chlorthalidone, United States Pharmacopeia (USP) Reference Standard', '2-CHLORO-5-(1-HYDROXY-3-OXO-2,3-DIHYDRO-1H-ISOINDOL-1-YL)-1-BENZENESULFONAMIDE', '2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide #', '2-chloro-5-[(1S)-1-hydroxy-3-oxo-isoindolin-1-yl]benzenesulfonamide;Chlorthalidone', 'Chlortalidone for peak identification, European Pharmacopoeia (EP) Reference Standard', '74658-80-3', 'chlorthalidone', 'Chlorthalidone', '77-36-1']"	338.012806	0.6520600000000005	both	mcedrug	pluskal_fda_drugs_5005_F8_id
IXOXBSCIXZEQEQ-UHTZMRCNSA-N	IXOXBSCIXZEQEQ	COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1	COc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc(N)n1	Nelarabine	['Nelarabine', 'Nelzarabine', '121032-29-9', 'Arranon', 'Atriance', '506U78', 'GW-506U78', '506U', 'GW 506U78', 'Attriance', 'NSC-686673', '(2R,3S,4S,5R)-2-(2-Amino-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '2-Amino-9-beta-D-arabinofuranosyl-6-methoxy-9H-purine', '(2R,3S,4S,5R)-2-(2-amino-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Nelarabine (Arranon)', 'CHEBI:63612', 'C11H15N5O5', 'NSC-755985', 'MAY', 'DTXSID6046842', '2-Amino-6-methoxypurine arabinoside', 'NSC-759876', 'NCGC00181098-01', '60158CV180', 'S1213', 'Nelarabine [USAN]', 'DTXCID4026842', 'ArranonG', 'GW506U78', 'SMR002544682', 'Arranon (TN)', 'Nelzarabine (USAN)', 'CAS-121032-29-9', 'compound 506U78', '9-beta-D-Arabinofuranosyl-6-methoxy-9H-purin-2-amine', 'Nelarabine [USAN:INN:BAN]', 'GW-506U', 'UNII-60158CV180', 'Nelarabine [INN]', '9beta-D-Arabinofuranosyl-6-methoxy-9H-purin-2-amine', 'NSC 686673', 'NELARABINE [MI]', 'NELARABINE [JAN]', 'NELARABINE [VANDF]', 'NELARABINE [MART.]', 'NELARABINE [WHO-DD]', 'SCHEMBL18820', 'MLS003915614', 'MLS004774135', 'MLS006010906', 'Nelarabine (JAN/USAN/INN)', 'NELARABINE [EMA EPAR]', 'GTPL7090', 'CHEMBL1201112', 'NELARABINE [ORANGE BOOK]', 'EX-A7779L', 'IXOXBSCIXZEQEQ-UHTZMRCNSA-N', 'BCPP000392', 'HMS3715I16', 'Tox21_112714', 'BDBM50247985', 'MFCD00871078', 'NSC755985', '2-(2-Amino-6-methoxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', 'AKOS015852325', 'AKOS015920191', 'Tox21_112714_1', 'BCP9000318', 'CCG-267441', 'CS-1607', 'DB01280', 'NCGC00274059-01', 'NCGC00274059-02', 'AS-47664', 'BP-58633', 'HY-13701', 'N1144', 'SW218086-2', 'D05134', 'F15095', 'AB01274773-01', 'AB01274773_02', 'EN300-7361965', 'A804639', 'A935144', 'SR-01000931847', '9-?-D-Arabinofuranosyl-6-methoxy-9H-purin-2-amine', 'Q1216264', 'SR-01000931847-3', '2-Amino-6-methoxy-9-b-D-arabinofuranosyl-9 H-purine', '2-Amino-6-methoxy-9-b-D-arabinofuranosyl-9H-purine', '9H-Purin-2-amine, 9-b-D-arabinofuranosyl-6-methoxy-', 'BRD-K84466663-001-01-3', '2-Amino-6-methoxy-9-beta-D-arabinofuranosyl-9H-purine', '9-(beta-D-arabinofuranosyl)-6-methoxy-9H-purin-2-amine', '9-beta -D-arabinofuranosyl-2-amino-6-methoxy-9H-purine', '9-beta-D-arabinofuranosyl-2-amino-6-methoxy-9 H-purine', '9H-Purin-2-amine, 9beta-D-arabinofuranosyl-6-methyl-', '2-Amino-6-methoxy-9-(beta-D-arabinofuranosyl)-9H-purine', '2-AMINO-9-.BETA.-D-ARABINOFURANOSYL-6-METHOXY-9H-PURINE', '9-.BETA.-D-ARABINOFURANOSYL-6-METHOXY-9H-PURIN-2-AMINE', '9H-PURIN-2-AMINE, 9-.BETA.-D-ARABINOFURANOSYL-6-METHOXY-', '(2R,3S,4S,5R)-2-(2-amino-6-methoxy-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3S,4S,5R)-2-(2-amino-6-methoxy-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '(2R,3S,4S,5R)-2-(2-azanyl-6-methoxy-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', '(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(2-imino-6-methoxy-3,9-dihydro-2H-purin-9-yl)oxolane-3,4-diol', 'Nelarabine', 'Nelarabine', '121032-29-9']	297.107319	-3.242839999999999	both	mcedrug	pluskal_fda_drugs_5005_F8_id
ZCIGNRJZKPOIKD-CQXVEOKZSA-N	ZCIGNRJZKPOIKD	CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1	CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1	Cobicistat	['Cobicistat', '1004316-88-4', 'Cobicistat (GS-9350)', 'GS-9350', 'Tybost', 'GS 9350', 'UNII-LW2E03M5PG', 'cobicistatum', 'CHEBI:72291', 'LW2E03M5PG', 'COBICISTAT, (R,R,S)-', 'DTXSID00143269', 'EVOTAZ COMPONENT COBICISTAT', 'GENVOYA COMPONENT COBICISTAT', 'SYMTUZA COMPONENT COBICISTAT', 'REZOLSTA COMPONENT COBICISTAT', 'STRIBILD COMPONENT COBICISTAT', 'PREZCOBIX COMPONENT COBICISTAT', 'COBICISTAT COMPONENT OF EVOTAZ', 'COBICISTAT COMPONENT OF GENVOYA', 'COBICISTAT COMPONENT OF SYMTUZA', 'COBICISTAT COMPONENT OF STRIBILD', 'COBICISTAT COMPONENT OF PREZCOBIX', '1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate', '1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate', '1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate', '2,7,10,12-Tetraazatridecanoic acid, 12-methyl-13-(2-(1-methylethyl)-4-thiazolyl)-9-(2-(4-morpholinyl)ethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3R,6R,9S)-', 'thiazol-5-ylmethyl ((2R,5R)-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-4-morpholinobutanamido)-1,6-diphenylhexan-2-yl)carbamate', 'thiazol-5-ylmethyl (2R,5R)-5-((S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-4-morpholinobutanamido)-1,6-diphenylhexan-2-ylcarbamate', 'Cobicistat,GS-9350', '(1,3-THIAZOL-5-YL)METHYL (5S,8R,11R)-8,11-DIBENZYL-2-METHYL-5-(2-(MORPHOLIN-4-YL)ETHYL)-1-(2-(PROPAN-2-YL)-1,3-THIAZOL-4-YL)-3,6-DIOXO-2,4,7,12-TETRAAZATRIDECAN-13-OATE', '1,3-THIAZOL-5-YLMETHYL ((2R,5R)-5-(((2S)-2-((METHYL((2-(PROPAN-2-YL)-1,3-THIAZOL-4-YL)METHYL)CARBAMOYL)AMINO)-4-(MORPHOLIN-4-YL)BUTANOYL)AMINO)-1,6-DIPHENYLHEXAN-2-YL)CARBAMATE', '2,7,10,12-Tetraazatridecanoic acid, 12-methyl-13-[2-(1-methylethyl)-4-thiazolyl]-9-[2-(4-morpholinyl)ethyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3R,6R,9S)-', 'Cobicistat [USAN]', 'Cobicistat [USAN:INN]', '1,3-thiazol-5-ylmethyl ((2R,5R)-5-(((2S)-2-((((2-isopropyl-1,3-thiazol-4-yl)methyl)(methyl)carbamoyl)amino)-4-(morpholin-4-yl)butanoyl)amino)-1,6-diphenylhexan-2-yl)carbamate', 'Thiazol-5-ylmethyl ((1R,4R)-1-benzyl-4-(((2S)-2-((methyl((2-(1-methylethyl)thiazol-4-yl)methyl)carbamoyl)amino)-4-(morpholin-4-yl)butanoyl)amino)-5-phenylpentyl)carbamate', 'Thiazol-5-ylmethyl ((1R,4R)-1-benzyl-4-({(2S)-2-((methyl{(2-(1-methylethyl)thiazol-4-yl)methyl}carbamoyl)amino)-4-(morpholin-4-yl)butanoyl}amino)-5-phenylpentyl)carbamate', 'Tybost (TN)', 'COBICISTAT [MI]', 'COBICISTAT [INN]', 'COBICISTAT [JAN]', 'Cobicistat; GS-9350', 'COBICISTAT [VANDF]', 'COBICISTAT [WHO-DD]', 'Cobicistat on silicon dioxide', 'Cobicistat (JAN/USAN/INN)', 'GTPL7535', 'SCHEMBL2736227', 'CHEMBL2095208', 'COBICISTAT [ORANGE BOOK]', 'DTXCID1065760', 'V03AX03', 'ZCIGNRJZKPOIKD-CQXVEOKZSA-N', 'BCP06630', 'EX-A2578', 'BDBM50447471', 'MFCD18251449', 's2900', 'AKOS025404908', 'CCG-270459', 'CS-0742', 'DB09065', 'NCGC00386235-04', 'NCGC00386235-06', 'AC-28961', 'AS-17061', 'HY-10493', 'SW219553-1', 'D09881', 'AB01566899_01', 'EN300-7404993', 'Q5138908', '(1,3-thiazol-5-yl)methyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate', '1,3-Thiazol-5-ylmethyl ((2R,5R)-5-((2S)-2-(3-methyl-3-((2-(1-methylethyl)-1,3-thiazol-4-yl)methyl)ureido)-4-(morpholin-4-yl)butanamido)-1,6-diphenylhexan-2-yl)carbamate', 'thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-4-morpholino-butanoyl]amino]-5-phenyl-pentyl]carbamate', 'Cobicistat', 'Cobicistat', '1004316-88-4']	775.35496	5.727150000000007	both	mcedrug	pluskal_fda_drugs_5005_F8_id
DKYWVDODHFEZIM-UHFFFAOYSA-N	DKYWVDODHFEZIM	CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1	CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1	ketoprofen	"['ketoprofen', '22071-15-4', '2-(3-Benzoylphenyl)propanoic acid', '2-(3-Benzoylphenyl)propionic acid', 'Orudis', 'Actron', 'Capisten', 'Oruvail', 'm-Benzoylhydratropic acid', 'Ketoprofene', 'Aneol', '3-Benzoylhydratropic acid', 'Alrheumat', 'Alrheumun', 'Profenid', 'Epatec', 'Iso-K', 'Orudis KT', 'RP-19583', 'Ketoprophene', 'Ketoprofeno', 'Orudis (TN)', 'racemic-Ketoprofen', 'Ketoprofenum', 'Ketorin', 'Sector', '(rs)-ketoprofen', 'Actron ketoprofen', '2-(m-Benzoylphenyl)propionic acid', 'Ketoprofen (+-)', 'RP 19583', '2-[3-(phenylcarbonyl)phenyl]propanoic acid', 'CHEBI:6128', '3-BENZOYL-ALPHA-METHYLBENZENEACETIC ACID', 'rac Ketoprofen', 'RU 4733', 'Ketoprofene [INN-French]', 'Ketoprofenum [INN-Latin]', 'Racemic ketoprofen', 'Ketoprofeno [INN-Spanish]', '1189508-77-7', 'rac Ketoprofen-13C,d3', 'Benzeneacetic acid, 3-benzoyl-.alpha.-methyl-', 'Hydratropic acid, m-benzoyl-', 'NSC-758144', 'Ketoprofen (Actron)', 'NEXCEDE', 'CCRIS 4508', 'IDEA-033', '19583 RP', 'DTXSID6020771', ""L'Acide (benzoyl-3-phenyl)-2-propionique"", '(+/-)-m-Benzoylhydratropic acid', '90Y4QC304K', '(+-)-3-Benzoyl-alpha-methylbenzeneacetic acid', 'EINECS 244-759-8', 'CHEMBL571', '19583RP', 'Hydratropic acid, m-benzoyl-, (+-)-', 'Propionic acid, 2-(3-benzoylphenyl)-', 'RU-4733', '(+/-)-KETOPROFEN', 'Acide (benzoyl-3-phenyl)-2-propionique', 'DTXCID40771', 'UNII-90Y4QC304K', 'MLS000079024', 'R.P. 19,583', 'MFCD00055790', 'NSC 758144', 'Kefenid', 'Ketopron', 'Menamin', 'Meprofen', 'Orugesic', 'Oscorel', 'SMR000040181', 'Fastum', 'Ketoprofen 100 microg/mL in Acetonitrile', 'Lertus', 'Toprec', 'Toprek', 'Dexal', 'Benzoylhydratropic Acid', 'R.P. 19583', 'Ketoprofene (INN-French)', 'Ketoprofenum (INN-Latin)', 'Ketoprofeno (INN-Spanish)', 'KETOPROFEN (MART.)', 'KETOPROFEN [MART.]', 'KETOPROFEN (EP IMPURITY)', 'KETOPROFEN [EP IMPURITY]', 'KETOPROFEN (EP MONOGRAPH)', 'KETOPROFEN (USP IMPURITY)', 'KETOPROFEN [EP MONOGRAPH]', 'KETOPROFEN [USP IMPURITY]', 'KETOPROFEN (USP MONOGRAPH)', 'KETOPROFEN [USP MONOGRAPH]', 'Ketoprofen (USAN:USP:INN:BAN:JAN)', 'Ketoprofen [USAN:USP:INN:BAN:JAN]', '(+-)-m-Benzoylhydratropic acid', 'Benzeneacetic acid, 3-benzoyl-alpha-methyl-', '(S)-Ketoprofen;Dexketoprofen', 'SR-01000075949', 'Ketofen', 'KetoMed', '(+) ketoprofen', 'NCGC00016757-01', 'Ketoprofen ,(S)', 'Acide (benzoyl-3-phenyl)-2-propionique [French]', 'Prestwick_617', '2-[3-(benzoyl)phenyl]propanoic acid', 'CAS-22071-15-4', 'KETOPHENE', '2-(3-benzoylphenyl)-propionic acid', 'Spectrum_001309', 'KETOPROFEN [MI]', 'Opera_ID_509', 'KETOPROFEN [INN]', 'KETOPROFEN [JAN]', 'Prestwick0_000219', 'Prestwick1_000219', 'Prestwick2_000219', 'Prestwick3_000219', 'Spectrum2_000956', 'Spectrum3_001479', 'Spectrum4_000028', 'Spectrum5_001254', 'KETOPROFEN [USAN]', 'm-benzoyl-hydratropic acid', 'KETOPROFEN [VANDF]', 'Epitope ID:131783', 'K 1751', 'SCHEMBL2896', 'KETOPROFEN [WHO-DD]', 'Lopac0_000686', 'Oprea1_117113', 'BSPBio_000237', 'BSPBio_003037', 'KBioGR_000435', 'KBioSS_001789', '22161-86-0', 'MLS000028446', 'MLS001201752', 'MLS001306444', 'MLS002548889', 'MLS006011967', 'BIDD:GT0443', 'DivK1c_000598', 'SPECTRUM1501215', 'SPBio_000952', 'SPBio_002158', 'Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (+-)-', 'BPBio1_000261', 'GTPL4795', 'Ketoprofen (JP17/USP/INN)', 'KETOPROFEN [GREEN BOOK]', 'Ketoprofen, >=98% (TLC)', '(2S)-2-(3-Benzoylphenyl)(3-~13~C,3,3,3-~2~H_3_)propanoic acid', 'KETOPROFEN [ORANGE BOOK]', 'DKYWVDODHFEZIM-UHFFFAOYSA-', 'HMS501N20', 'KBio1_000598', 'KBio2_001789', 'KBio2_004357', 'KBio2_006925', 'KBio3_002537', '2-(3-Benzoylphenyl)propanoicacid', 'M01AE03', 'M02AA10', 'NINDS_000598', 'HMS1568L19', 'HMS1921B12', 'HMS2089B16', 'HMS2092L19', 'HMS2095L19', 'HMS2234H16', 'HMS3259I05', 'HMS3262I13', 'HMS3372M08', 'HMS3373G09', 'HMS3649N10', 'HMS3655C15', 'HMS3712L19', 'HMS3884K04', 'Pharmakon1600-01501215', 'BCP23428', 'HY-B0227', ""2-(3'-benzoylphenyl)propionic acid"", '2-(3-benzoylphenyl) propionic acid', 'alpha(3-benzoylphenyl)propionic acid', 'Tox21_110594', 'Tox21_200847', 'Tox21_500686', '(.+/-.)-m-Benzoylhydratropic acid', '2-(3-benzoylphenyl) propionoic acid', 'alpha-(m-benzoylphenyl)propionic acid', 'BDBM50022271', 'CCG-39685', 'NSC758144', 's1645', '2-(3-Benzoylphenyl)propanoic acid #', 'alpha-(3-benzoylphenyl)propionic acid', 'AKOS007930512', 'alpha-(m-benzoylphenyl) propionic acid', 'Tox21_110594_1', 'AC-1486', 'BCP9000810', 'DB01009', 'KS-5031', 'LP00686', 'NC00459', 'SDCCGSBI-0050664.P004', 'IDI1_000598', 'NCGC00015578-02', 'NCGC00015578-03', 'NCGC00015578-04', 'NCGC00015578-05', 'NCGC00015578-07', 'NCGC00015578-08', 'NCGC00015578-10', 'NCGC00015578-12', 'NCGC00015578-23', 'NCGC00094043-01', 'NCGC00094043-02', 'NCGC00094043-03', 'NCGC00094043-04', 'NCGC00258401-01', 'NCGC00261371-01', 'BK166172', '(2RS)-2-(3-Benzoylphenyl)propanoic acid', '3-Benzoyl-.alpha.-methylbenzeneacetic acid', 'BCP0726000302', 'SBI-0050664.P003', '(+/-)-2-(3-Benzoylphenyl)propionic acid', 'Ketoprofen 1000 microg/mL in Acetonitrile', ""L''Acide (benzoyl-3-phenyl)-2-propionique"", 'UNM-0000306100', 'AB00052249', 'AM20060549', 'EU-0100686', 'K0038', 'Ketoprofen, meets USP testing specifications', 'NS00000216', 'SW196784-3', 'BIM-0050664.0001', 'C01716', 'D00132', 'D78110', 'EN300-120644', 'Ketoprofen, VETRANAL(TM), analytical standard', 'AB00052249-17', 'AB00052249-19', 'AB00052249-20', 'AB00052249_21', 'AB00052249_22', 'A815896', 'Q409192', 'Q-201268', 'SR-01000075949-1', 'SR-01000075949-6', 'SR-01000075949-9', '(+/-)-3-BENZOYL-alpha-METHYLBENZENEACETIC ACID', '(.+/-.)-3-Benzoyl-.alpha.-methylbenzeneacetic acid', 'Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (+/-)', 'BRD-A97739905-001-05-9', 'BRD-A97739905-001-15-8', 'SR-01000075949-18', 'F2173-0960', 'Z1530532758', '(+/-)-3-BENZOYL-.ALPHA.-METHYLBENZENEACETIC ACID', 'Ketoprofen, British Pharmacopoeia (BP) Reference Standard', 'Ketoprofen, European Pharmacopoeia (EP) Reference Standard', 'Ketoprofen, United States Pharmacopeia (USP) Reference Standard', 'N-FMOC-3-AMINO-4-(4-TERT-BUTOXY-PHENYL)-BUTYRICACID', 'Ketoprofen, Pharmaceutical Secondary Standard; Certified Reference Material', '154907-35-4', 'InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)', 'ketoprofen', 'Ketoprofen', '22071-15-4']"	254.094294	2.9415700000000014	positive	mcedrug	pluskal_fda_drugs_5005_F8_id
CUIHSIWYWATEQL-UHFFFAOYSA-N	CUIHSIWYWATEQL	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Pazopanib	['Pazopanib', '444731-52-6', 'GW786034', '790713-33-6', 'pazopanibum', '5-((4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-yl)amino)-2-methylbenzenesulfonamide', 'GW 786034', 'UNII-7RN5DR86CK', '7RN5DR86CK', 'NSC-752782', 'DTXSID8048733', 'GW 78603', 'CHEBI:71219', 'indazolylpyrimidine 13', 'HSDB 8210', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide', 'GW-786034', 'DTXCID1028659', 'MFCD11616589', 'NSC 752782', 'NCGC00188865-01', '5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide', '5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide', 'Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)methylamino)-2-pyrimidinyl)amino)-2-methyl-', 'Pazopanib [INN]', '5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide', 'CAS-444731-52-6', 'Pazopanib [INN:BAN]', '5-[4-[(2,3-Dimethyl-2H-indazol-6-yl)-methyl-amino]-pyrimidin-2-ylamino]-2-methyl-benzenesulfonamide', 'Pazopanib- Bio-X', 'Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-', 'GW 786034B', 'Pazopanib (free base)', 'Kinome_3790', 'GW780604', 'PAZOPANIB [MI]', 'GW-780604', 'GW7 86034', 'PAZOPANIB [VANDF]', 'PAZOPANIB [WHO-DD]', 'PAZOPANIB [EMA EPAR]', '5-(4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-ylamino)-2-methylbenzenesulfonamide', '5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide', 'SCHEMBL588608', 'CHEMBL477772', 'GTPL5698', 'JMC514632 Compound 13', 'BDBM26474', 'cid_10113978', 'CUIHSIWYWATEQL-UHFFFAOYSA-N', 'BCPP000129', 'HMS3244C21', 'HMS3244C22', 'HMS3244D21', 'HMS3656L14', 'HMS3745G05', 'BCP01839', 'EX-A1241', 'Tox21_113174', 'NSC752782', 'NSC800839', 's3012', 'AKOS005145819', 'Tox21_113174_1', 'AC-8522', 'BCP9001053', 'CCG-265010', 'CS-0269', 'DB06589', 'NSC-800839', 'SB17290', 'NCGC00188865-02', 'NCGC00188865-03', 'NCGC00188865-10', '5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide', 'AS-11066', 'BD164238', 'HY-10208', 'AM20090659', 'NS00070516', 'SW218082-3', 'EN300-57325', 'A19406', 'P-6706', 'AB01273967-01', 'AB01273967-02', 'AB01273967_05', 'AB01273967_06', 'A839572', 'AR-270/43507999', 'Q-101400', 'Q7157043', 'BRD-K74514084-003-02-7', 'Z1541638525', '5-(3-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)phenylamino)-2-methylbenzenesulfonamide', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzenesulfonamide', '5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide', '5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide', '5-[[4-[(2,3-dimethyl-6-indazolyl)-methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide', 'Pazopanib', 'Pazopanib', '444731-52-6']	437.163394	0.97075	positive	mcedrug	pluskal_fda_drugs_5005_F8_id
VCKUSRYTPJJLNI-UHFFFAOYSA-N	VCKUSRYTPJJLNI	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1	terazosin	['terazosin', '63590-64-7', 'Terazosine', 'Flumarc', 'Vasomet', 'Terazosina', 'Terazosinum', 'Fosfomic', 'Blavin', 'Hytrin', 'Terazosabb', 'Terazosine [INN-French]', 'Terazosinum [INN-Latin]', 'Terazosina [INN-Spanish]', 'terazocin', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine', '141269-45-6', 'Terazosin (INN)', 'UNII-8L5014XET7', 'CHEBI:9445', '8L5014XET7', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone', '141269-44-5', 'CHEMBL611', 'MLS000069703', 'Terazosin (hydrochloride)', 'DTXSID3023639', '6,7-dimethoxy-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinazolin-4-amine', '(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(tetrahydrofuran-2-yl)methanone', 'SMR000058309', 'TERAZOSIN [INN]', 'Terazosine (INN-French)', 'Terazosinum (INN-Latin)', 'Terazosin [INN:BAN]', 'Terazosina (INN-Spanish)', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(tetrahydro-2-furoyl)piperazine', '6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)-', 'Abbott 45975', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-{(tetnaphydro-2-furanyl)carbonyl}piperazine', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)4-[(tetrahydro-2-furanyl)carbonyl]piperazine', 'Terazosabb (TN)', 'MFCD00467965', 'C19H25N5O4', '6,7-Dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine hydrochloride', 'terazosin a', '6,7-dimethoxy-2-(4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl)quinazolin-4-amine', 'terazosinhydrochloride', 'TERAZOSIN [MI]', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(tetrahydro-2-furanyl)carbonyl]piperazine hydrochloride', 'Opera_ID_1910', 'Prestwick0_000751', 'Prestwick1_000751', 'Prestwick2_000751', 'Prestwick3_000751', 'TERAZOSIN [VANDF]', 'SCHEMBL6528', 'TERAZOSIN [WHO-DD]', 'Lopac0_001138', 'REGID_for_CID_5401', 'BSPBio_000762', 'MLS001201836', 'MLS006011889', 'SPBio_002701', 'BPBio1_000840', 'DTXCID003639', 'GTPL7302', 'G04CA03', 'HMS2090P21', 'HMS2232N21', 'HMS3259F04', 'HMS3369P14', 'HMS3371E20', 'HMS3742I09', 'HY-B0371', 'BDBM50033111', 'AKOS005266642', 'CCG-205212', 'DB01162', 'NC00689', 'SDCCGSBI-0051105.P002', '6,7-bis(methyloxy)-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine', 'NCGC00016026-04', 'NCGC00016026-05', 'NCGC00016026-08', 'NCGC00016026-11', 'NCGC00025191-03', 'AC-11120', 'LS-14728', 'NS00008855', 'C07127', 'D08569', 'EN300-119614', 'A834201', 'L000692', 'Q280786', 'BRD-A22256192-003-03-7', 'BRD-A22256192-003-14-4', 'Z1172269406', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-tetrahydrofuroyl)piperazine', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-tetrahydrofuroyl)-piperazine', '6,7-dimethoxy-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3,4-dihydroquinazolin-4-imine', '6,7-Dimethoxy-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-4-quinazolinamine #', '6,7-dimethoxy-2-{4-[(oxolan-2-yl)carbonyl]piperazin-1-yl}quinazolin-4-amine', '1-(4-AMino-6,7-diMethoxy-2-quinazolinyl)-4-[(tetrahydro-2-furanyl)carbonyl]-piperazinehydrochloride', '1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)4-[(tetrahydro-2-furanyl)carbonyl]piperazine hydrochloride', '1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-[[(2RS)-2,3,4,5-tetrahydrofuran-2-yl]carbonyl]piperazine', 'Terazosin (hydrochloride dihydrate)', '70024-40-7', 'terazosin', 'Terazosin (hydrochloride dihydrate)', '70024-40-7']	387.190654	-1.0576599999999967	positive	mcedrug	pluskal_fda_drugs_5005_F8_id
RVOLLAQWKVFTGE-UHFFFAOYSA-N	RVOLLAQWKVFTGE	CN(C)C(=O)Oc1c[n+](C)ccc1	CN(C)C(=O)Oc1c[n+](C)ccc1	pyridostigmine	['pyridostigmine', '155-97-5', 'Pyridostigminum', 'Mestinon', 'Regonol', 'Pyridostigmine cation', 'Pyridostigmine ion', '(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate', 'UNII-19QM69HH21', 'BRN 1428269', '3-(((Dimethylamino)carbonyl)oxy)-1-methylpyridinium', '19QM69HH21', 'Pyridinium, 3-(((dimethylamino)carbonyl)oxy)-1-methyl-', 'CHEBI:8665', 'Pyridinium, 3-hydroxy-1-methyl-, dimethylcarbamate (ester)', 'DTXSID20165786', '5-21-02-00078 (Beilstein Handbook Reference)', '3-((Dimethylcarbamoyl)oxy)-1-methylpyridin-1-ium', '3-((DIMETHYLCARBAMOYL)OXY)-1-METHYLPYRIDINIUM', 'Pyridostigmine Bromine', 'CHEMBL812', '3-[(dimethylcarbamoyl)oxy]-1-methylpyridin-1-ium', 'Piridostigmina', 'Spectrum_001603', '1-methyl-3-pyridiniumyl dimethylcarbamate', 'Spectrum2_000861', 'Spectrum3_001909', 'Spectrum5_001046', 'Lopac-P-9797', 'SCHEMBL1317', 'CHEMBL1115', 'Lopac0_001035', 'BSPBio_003478', 'KBioSS_002083', 'AQ-776/42801589', 'BIDD:GT0384', 'DivK1c_000207', 'PYRIDOSTIGMINE [VANDF]', 'SPBio_000901', 'GTPL8994', 'PYRIDOSTIGMINE [WHO-DD]', 'DTXCID3088277', 'KBio1_000207', 'KBio2_002083', 'KBio2_004651', 'KBio2_007219', 'KBio3_002982', 'NINDS_000207', 'BDBM50313079', 'AKOS025310658', 'CCG-205113', 'DB00545', 'IDI1_000207', 'NCGC00015862-01', 'NCGC00015862-02', 'NCGC00015862-03', 'NCGC00015862-04', 'NCGC00015862-05', 'NCGC00015862-06', 'NCGC00015862-16', 'NCGC00023921-03', 'NCI60_028530', 'SBI-0051006.P002', 'FT-0696330', 'NS00007951', 'C07410', 'AB00053819-13', 'AB00053819_14', 'AB00053819_15', 'Q419472', '3-Dimethylcarbamoyloxy-1-methyl-pyridinium; bromide', 'PYRIDOSTIGMINE BROMIDE', '101-26-8', 'Kalimin', 'Kalymin', '3-(Dimethylcarbamoyloxy)-1-methylpyridinium Bromide', 'Regonal', 'Mestinon bromide', '3-((Dimethylcarbamoyl)oxy)-1-methylpyridin-1-ium bromide', 'Pyridostigmini bromidum', 'Piridostigmina bromuro', 'CCRIS 6798', 'Pyridostigmine (bromide)', 'Bromure de pyridostigmine', 'Bromuro de piridostigmina', 'HSDB 3924', 'EINECS 202-929-9', 'UNII-KVI301NA53', 'NSC-679759', 'NSC-758435', 'Ro 1-5130', 'KVI301NA53', 'DTXSID9023540', 'Pyridinium, 3-(((dimethylamino)carbonyl)oxy)-1-methyl-, bromide', '3-Hydroxy-1-methylpyridinium bromide dimethylcarbamate', 'Pyridostigmini bromidum [INN-Latin]', 'MFCD00079283', '3-(Dimethylcarbamyloxy)-1-methylpyridinium bromide', 'Bromure de pyridostigmine [INN-French]', 'Bromuro de piridostigmina [INN-Spanish]', '1-Methyl-3-hydroxypyridinium bromide dimethylcarbamate', 'MLS000028385', 'RO-1-5130', '3-[(dimethylcarbamoyl)oxy]-1-methylpyridin-1-ium bromide', 'DTXCID503540', '(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;bromide', '3-(((Dimethylamino)carbonyl)oxy)-1-methylpyridinium bromide', '3-Hydroxy-1-methylpyridinium bromide dimethylcarbamate (ester)', 'Pyridinium, 3-hydroxyl-1-methyl-, bromide, dimethylcarbamate', 'Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl-, bromide', 'Dimethylcarbamic acid ester of 3-hydroxy-1-methylpyridinium bromide', 'Carbamic acid, dimethyl-, ester with 3-hydroxy-1-methylpyridinium bromide', 'NSC679759', 'NSC 758435', 'NCGC00094324-02', 'SMR000058605', 'Pyridostigmine bromide [USP:INN:BAN:JAN]', 'Pyridinium, 3-hydroxy-1-methyl-, bromide, dimethylcarbamate (ester)', '3-(Dimethylaminocarbonyloxy)-1-methylpyridinium bromide', 'Pyridostigmini bromidum (INN-Latin)', 'Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl-, bromide (1:1)', 'PYRIDOSTIGMINE BROMIDE (MART.)', 'PYRIDOSTIGMINE BROMIDE [MART.]', 'PYRIDOSTIGMINE BROMIDE (USP-RS)', 'PYRIDOSTIGMINE BROMIDE [USP-RS]', 'Bromure de pyridostigmine (INN-French)', 'PYRIDINIUM, 3-(((DIMETHYLAMINO)CARBONYL)OXY)-1-METHYL-, BROMIDE (1:1)', 'Bromuro de piridostigmina (INN-Spanish)', '3-Dimethylcarbamoyloxy-1-methylpyridinium bromide;3-Dimethylcarbamoyloxy-1-methylpyridinium bromide', 'CAS-101-26-8', 'Piridostigmina bromuro [DCIT]', 'PYRIDOSTIGMINE BROMIDE (EP IMPURITY)', 'Pyridostigmine bromide (USP:INN:BAN:JAN)', 'PYRIDOSTIGMINE BROMIDE [EP IMPURITY]', 'PYRIDOSTIGMINE BROMIDE (EP MONOGRAPH)', 'PYRIDOSTIGMINE BROMIDE [EP MONOGRAPH]', 'PYRIDOSTIGMINE BROMIDE (USP MONOGRAPH)', 'PYRIDOSTIGMINE BROMIDE [USP MONOGRAPH]', 'Bromide, Pyridostigmine', 'SR-01000003072', '3-{[(dimethylamino)carbonyl]oxy}-1-methylpyridinium bromide', 'Mestinon-SR', 'Mestinon (TN)', 'PyridostigmineBromine', 'Pryidostigmine Bromide', 'pyridostigminii bromidum', 'pyridostigmine (cation)', 'Opera_ID_420', 'Pyridostigmine bromide oral', 'SCHEMBL41147', 'MLS001074080', 'SPECTRUM1503240', 'CHEBI:8666', 'HMS500K09', 'HY-B0207A', 'N07AA02', 'Pyridostigmine Bromide (Mestinon)', 'VNYBTNPBYXSMOO-UHFFFAOYSA-M', 'HMS1922M05', 'HMS2092P14', 'HMS2234D06', 'HMS3259M16', 'HMS3263O11', 'HMS3369P02', 'HMS3651G13', 'HMS3884M21', 'Pharmakon1600-01503240', 'PYRIDOSTIGMINE BROMIDE [MI]', 'BCP02148', 'PYRIDOSTIGMINE BROMIDE [INN]', 'PYRIDOSTIGMINE BROMIDE [JAN]', 'Tox21_111266', 'Tox21_501035', 'CCG-40306', 'NSC758435', 'PYRIDOSTIGMINE BROMIDE [HSDB]', 's1608', 'AKOS015895321', 'Tox21_111266_1', 'AC-8143', 'LP01035', 'NC00581', 'PYRIDOSTIGMINE BROMIDE [WHO-DD]', 'PYRIDOSTIGMINE BROMIDE [WHO-IP]', 'NCGC00015862-07', 'NCGC00094324-01', 'NCGC00094324-03', 'NCGC00094324-04', 'NCGC00261720-01', 'Pyridostigmine bromide (JP17/USP/INN)', 'AS-13164', 'SY108979', 'PYRIDOSTIGMINE BROMIDE [ORANGE BOOK]', 'EU-0101035', 'NS00079096', 'P1339', 'SW199029-2', 'PYRIDOSTIGMINI BROMIDUM [WHO-IP LATIN]', 'D00487', 'EN300-120686', 'P 9797', 'T71526', '3-Dimethylcarbamoyloxy-1-methylpyridinium  bromide', 'Q-201644', 'SR-01000003072-2', 'SR-01000003072-4', '3-[(Dimethylcarbamoyl)oxy]-1-methylpyridinium Bromide', 'Q26840825', '3-((Dimethylcarbamoyl)oxy)-1-methylpyridin-1-iumbromide', 'Z1269171738', 'Carbamic Acid,Dimethyl-, Ester with 3-Hydroxy-1-methylpyridinium Bromide', 'Pyridostigmine bromide, European Pharmacopoeia (EP) Reference Standard', 'Pyridostigmine bromide, United States Pharmacopeia (USP) Reference Standard', 'Pyridostigmine bromide; 3-[[(Dimethylamino)carbonyl]oxy]-1-methylpyridinium bromide', 'pyridostigmine', 'Pyridostigmine (bromide)', '101-26-8']	181.097154	0.1090899999999996	positive	mcedrug	pluskal_fda_drugs_5005_F8_id
JWDYCNIAQWPBHD-UHFFFAOYSA-N	JWDYCNIAQWPBHD	Cc1ccccc1OCC(O)CO	Cc1ccccc1OCC(O)CO	mephenesin	"['mephenesin', '59-47-2', 'Cresoxydiol', 'Decontractyl', 'Memphenesin', 'Mephenesine', 'Mephedan', 'Lissephen', 'Tolserol', 'Anatensin', 'Cresodiol', 'Decontractil', 'Dioloxol', 'Lissenphan', 'Mefenesina', 'Mephelor', 'Mephesin', 'Myodetensin', 'Myodetensine', 'Atensin', 'Curaril', '3-(2-Methylphenoxy)propane-1,2-diol', 'Sinan', 'Kresoxypropandiol', 'Cresoxypropanediol', 'Cresossidiolo', 'Curarythan', 'Seconesinz', 'Spartoloxin', 'Spartoloxyn', 'Curythan', 'Daserol', 'Diloxol', 'Dioloxal', 'Findolar', 'Findolor', 'Glukresin', 'Glykresin', 'Glyotol', 'Halabar', 'Kinavosyl', 'Mephate', 'Mepherol', 'Mephosal', 'Mephson', 'Mervaldin', 'Mianesina', 'Miolisina', 'Moctynol', 'Myanesin', 'Myastenin', 'Myocuran', 'Myolysin', 'Myosera', 'Myoserol', 'Myoxane', 'Nembusen', 'Nephelor', 'Noctynol', 'Oranixon', 'Prolaxin', 'Proloxin', 'Relaxant', 'Relaxar', 'Relaxil', 'Relaxyl', 'Renarcol', 'Sansdolor', 'Saserol', 'Spasmolyn', 'Stilalgin', 'Thioxidil', 'Thoxidil', 'Tokerol', 'Tolansin', 'Tolbart', 'Tolhart', 'Tolofren', 'Tolosate', 'Toloxyn', 'Tolulexin', 'Tolulox', 'Tolydrin', 'Tolynol', 'Tolyspaz', 'Torulox', 'Anxine', 'Avesyl', 'Avosyl', 'Avoxil', 'Avoxyl', 'Daserd', 'Glytol', 'Mephin', 'Myanil', 'Myanol', 'Myasin', 'Myolax', 'Myopan', 'Myopen', 'Myopna', 'Myoten', 'Myoxyl', 'Ortol', 'Prolax', 'Temian', 'Tolax', 'Tolcil', 'Tolsil', 'Tolsin', 'Xeral', 'Rhex regulans', 'Walko-Nesin', '1,2-Propanediol, 3-(2-methylphenoxy)-', 'Cresossipropandiolo', ""Rhex 'hobeino'"", 'o-Cresyl glycerol ether', '3-(2-Methylphenoxy)-1,2-propanediol', '3-(o-Tolyloxy)propane-1,2-diol', 'Glyceryl o-tolyl ether', 'Ageflex CGE', 'o-Cresol glyceryl ether', '1-o-Tolylglycerol ether', 'Mephenesinum', 'Mephensin', 'o-Kresol-glycerinaether', 'BYK-M 1', '3-o-Toloxy-1,2-propanediol', '3-(o-Methylphenoxy)-1,2-propanediol', 'BDH 312', '1-Ortho-tolylglycerol ether', '3-(o-Tolyloxy)-1,2-propanediol', '3-(2-Tolyloxy)-1,2-propanediol', 'Walconesin', 'Mycocuran', 'Tolseron', 'MC 2303', 'RP 3602', 'SQ 1156', '1,2-Dihydroxy-3-(2-methylphenoxy)propane', 'A 1141', 'NSC-25234', 'Mefensina', 'Rex regulans', '1,2-PROPANEDIOL, 3-(o-TOLYLOXY)-', 'Walco-Nesin', 'DTXSID4023254', 'o-Cresyl .alpha.-glyceryl ether', '.alpha.-(o-Tolyl)glyceryl ether', '7B8PIR2954', 'Mephenesin (INN)', 'NSC25234', 'component of Tolagesic', 'NCGC00094908-01', 'MEPHENESIN [INN]', '1, 3-(o-tolyloxy)-', 'WLN: Q1YQ1OR B1', '1, 3-(2-methylphenoxy)-', 'DTXCID803254', '.alpha.,.beta.-Dihydroxy-.gamma.-(2-methylphenoxy)propane', 'Mefenesina [INN-Spanish]', 'Mephenesine [INN-French]', 'Mephenesinum [INN-Latin]', 'o-Cresyl alpha-glyceryl ether', 'alpha-(o-Tolyl)glyceryl ether', 'o-Kresol-glycerinaether [German]', 'SR-05000001772', 'EINECS 200-427-4', 'NSC 25234', 'BRN 2047373', 'Mephenesin [INN:BAN:NF]', 'Rhex', 'UNII-7B8PIR2954', 'CAS-59-47-2', 'Tolserol (TN)', 'Prestwick_577', 'alpha,beta-Dihydroxy-gamma-(2-methylphenoxy)propane', 'Mephenesin, 98%', '(S)-3-(2-Methylphenoxy)propane-1,2-diol', '1-(o-tolyl)glycerol', '1-(2-tolyl)glycerol', 'Spectrum_001402', 'MEPHENESIN [MI]', 'Prestwick0_000178', 'Prestwick1_000178', 'Prestwick2_000178', 'Prestwick3_000178', 'Spectrum2_001418', 'Spectrum3_000908', 'Spectrum4_001007', 'Spectrum5_001199', '(.+/-.)-Mephenesin', 'MEPHENESIN [MART.]', '1-(2-methylphenyl)glycerol', 'MEPHENESIN [WHO-DD]', 'SCHEMBL25448', 'BSPBio_000075', 'KBioGR_001473', 'KBioSS_001882', 'DivK1c_000076', 'SPECTRUM1501140', 'SPBio_001496', 'SPBio_001996', 'BPBio1_000083', 'CHEMBL229128', 'CHEBI:94398', 'HMS500D18', 'KBio1_000076', 'KBio2_001882', 'KBio2_004450', 'KBio2_007018', 'KBio3_001856', 'NSC8134', 'NINDS_000076', 'HMS1568D17', 'HMS1921J09', 'HMS2092F17', 'HMS2095D17', 'HMS3712D17', 'HMS3886K09', 'Pharmakon1600-01501140', 'HY-B1283', 'NSC-8134', 'NSC36140', 'NSC50788', 'GLYCEROL-1-(O-TOLYL) ETHER', 'Tox21_111356', 'CCG-38970', 'MFCD00004718', 'NSC-36140', 'NSC-50788', 'NSC757857', 's5032', 'AKOS015912866', 'Tox21_111356_1', 'CS-5340', 'DB13583', 'NSC-757857', 'IDI1_000076', '1,2-Propanediol, 3-(2-methylphenoxy)', 'NCGC00094908-02', 'NCGC00094908-03', 'NCGC00094908-06', '3-[(2-methylphenyl)oxy]propane-1,2-diol', 'SBI-0051654.P002', 'AB00052216', 'M3076', 'NS00001081', '3-(2-Methylphenoxy)-1 pound not2-propanediol', 'D02595', 'D97581', 'AB00052216_04', 'EN300-7408655', 'A923330', 'Q3333250', 'SR-05000001772-1', 'SR-05000001772-2', 'SR-05000001772-3', 'BRD-A55469827-001-01-7', 'mephenesin', 'Mephenesin', '59-47-2']"	182.094294	0.2099000000000001	positive	mcedrug	pluskal_fda_drugs_5005_F9_id
XUIIKFGFIJCVMT-LBPRGKRZSA-N	XUIIKFGFIJCVMT	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	L-thyroxine	"['L-thyroxine', 'levothyroxine', '51-48-9', 'thyroxine', 'thyroxin', 'Levothyroxin', 'Tetraiodothyronine', ""3,3',5,5'-Tetraiodo-L-thyronine"", 'Thyratabs', 'Thyreoideum', 'Thyroxinal', 'Thyrax', 'synthroid', 'Thyroxine iodine', 'L-Thyroxin', 'L-T4', ""3,5,3',5'-Tetraiodo-L-thyronine"", 'Thyroxine (l)', '(-)-Thyroxine', 'Levothyroxine sodium', 'levothroid', 'O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine', 't4', 'Levoxyl', ""3,5,3',5'-Tetraiodothyronine"", 'DL-Thyroxin', 'Thryroxine, l-', ""L-3,5,3',5'-Tetraiodothyronine"", 'Thyroxine, L-', 'Thyroxine (VAN)', 'eltroxin', 'Laevothyroxinum', 'Levothyroxinum (acid)', 'Laevothyroxinum (acid)', 'Levothyroxinum', 'Tetramet', 'O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodotyrosine', 'NSC 36397', 'CCRIS 6739', 'Forthyron (TN)', 'HSDB 3108', 'Synthetic levothyroxine', ""3,3',5,5''-Tetraiodo-L-thyronine"", 'Henning', 'CHEBI:18332', ""3,5,3'5'-Tetraiodo-L-thyronine"", 'EINECS 200-101-1', 'UNII-Q51BO43MG4', 'Prestwick_548', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', '4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine', 'BRN 2228515', 'Q51BO43MG4', '3-(4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)alanine', 'beta-((3,5-Diiodo-4-hydroxyphenoxy)-3,5-diiodophenyl)alanine', 'DTXSID8023214', 'O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine', 'L-Thyroxine, free acid', 'NSC-36397', '3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine', 'CHEMBL1624', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid', 'DTXCID603214', 'THX', 'MFCD00002595', 'SK&F 1-6528', 'NCGC00164336-01', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoic acid', 'LT4', 'LEVOTHYROXINE (USP-RS)', 'LEVOTHYROXINE [USP-RS]', 'Levothyroxine;T4', 'Eutirox', 'Forthyron', 'L Thyroxine', '(-)-3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)ALANINE', 'Sodium levothyroxine pentahydrate', 'SMR000059176', 'T44', 'Levothyroxine (BAN)', 'Levothyroxine [INN:BAN]', 'Synthroid (*Sodium salt*)', 'Thyroxine Cord', 'SR-01000759430', 'beta-', '2ceo', 'CAS-51-48-9', 'Thyroxine (I)', 'Spectrum_001076', '1hk1', '1hk2', '1hk3', '1hk4', '1hk5', '1y0x', 'CPD000059176', 'SpecPlus_000871', 'THYROXINE [MI]', 'Prestwick0_000403', 'Prestwick1_000403', 'Prestwick2_000403', 'Prestwick3_000403', 'Spectrum2_000573', 'Spectrum3_000611', 'Spectrum4_000128', 'Spectrum5_001500', 'bmse000923', 'Epitope ID:123889', 'T-3850', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid', 'LEVOTHYROXINE [HSDB]', 'BIDD:PXR0161', 'Levothroid (*Sodium salt*)', 'SCHEMBL23098', 'BSPBio_000326', 'BSPBio_002142', 'KBioGR_000516', 'KBioSS_001556', 'LEVOTHYROXINE [VANDF]', 'MLS000028647', 'MLS002548901', 'DivK1c_006967', 'SPECTRUM1500774', 'SPBio_000386', 'SPBio_002265', 'LEVOTHYROXINE [WHO-DD]', 'BPBio1_000360', 'GTPL2635', 'O-(4-Hydroxy-3,5-diiodophenyl) 3,5-diiodo-L-tyrosine', 'KBio1_001911', 'KBio2_001556', 'KBio2_004124', 'KBio2_006692', 'KBio3_001642', 'HMS1569A08', 'HMS1921I06', 'HMS2090P18', 'HMS2092K12', 'HMS2096A08', 'HMS2233J18', 'HMS3259M11', 'HMS3713A08', 'L-Thyroxine, >=98% (HPLC)', 'Pharmakon1600-01500774', 'Tox21_112101', 'Tox21_302156', 'BDBM50301375', 'CCG-38738', 'NSC757434', 's2599', 'AKOS015905129', 'Tox21_112101_1', 'AC-7504', 'AM83594', 'CS-1819', 'DB00451', 'NC00485', 'NSC-757434', 'SDCCGMLS-0066571.P001', '2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propanoic acid', ""3,3'',5,5''-tetraiodo-L-thyronine"", ""3,5,3'',5''-tetraiodo-L-thyronine"", 'NCGC00094852-03', 'NCGC00164336-02', 'NCGC00164336-03', 'NCGC00164336-04', 'NCGC00164336-05', 'NCGC00164336-06', 'NCGC00255368-01', 'AC-10465', 'AS-81045', 'HY-18341', 'SBI-0051608.P002', 'NS00067050', 'SW196731-3', 'C01829', 'D08125', 'D78141', 'EN300-708765', 'AB00052176-08', 'AB00052176_09', 'AB00052176_10', 'Q773449', 'SR-05000001567', 'LIOTHYRONINE SODIUM IMPURITY A [EP IMPURITY]', 'SR-01000759430-2', 'SR-05000001567-1', 'BRD-K30685142-001-05-5', 'BRD-K30685142-001-08-9', 'Thyroxine (T4), IRMM(R) certified Reference Material', 'L-Thyroxine, powder, BioReagent, suitable for cell culture', 'L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', 'Thyroxine (100% pure T4 reference standard (free of T3))', 'Levothyroxine, United States Pharmacopeia (USP) Reference Standard', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3, 5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoicacid', 'Levothyroxine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Thyroxine sodium salt pentahydrate', '6106-07-6', 'L-Thyroxine sodium pentahydrate', 'Sodium L-thyroxine pentahydrate', 'levothyroxine sodium pentahydrate', 'Sodium levothyroxine', 'Levaxin', 'Oroxine', 'Soloxine', 'Eferox', 'Thyro-Tabs', 'Levo-T', 'L-Thyroxine (sodium salt pentahydrate)', 'Levothyrox', '9J765S329G', 'Tirosint-Sol', '55-03-8', 'Liotrix (t4)', 'sodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;pentahydrate', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodium salt, hydrate', '25416-65-3', 'UNII-9J765S329G', 'THYQUIDITY', 'Levothyroxine sodium salt', 'Sodium levothyroxine, T4', 'Melamine/formaldehyde resin', 'L-Thyroxinesodiumpentahydrate', ""3',3,5',5-Tetraiodo-L-thyronine sodium salt pentahydrate"", 'DTXSID10209941', 'LEVOTHYROXINE SODIUM [VANDF]', 'HY-18341A', 'LIOTRIX (T4) [ORANGE BOOK]', 'MFCD00149110', 'LEVOTHYROXINE SODIUM [USP-RS]', '3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine sodium salt', 'AKOS030526169', 'CS-1820', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, pentahydrate', 'O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine sodium salt pentahydrate', 'LEVOTHYROXINE SODIUM [GREEN BOOK]', 'LEVOTHYROXINE SODIUM HYDRATE [MI]', 'Alanine, 3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)-, monosodium salt, pentahydrate', 'AS-83860', 'LEVOTHYROXINE SODIUM [ORANGE BOOK]', 'LEVOTHYROXINE SODIUM HYDRATE [JAN]', 'LEVOTHYROXINE SODIUM [EP MONOGRAPH]', 'LEVOTHYROXINE SODIUM [USP MONOGRAPH]', '2-methyl-6-chloropyridine-4-carboxylic acid', 'LevothyroxineSodium levothyroxine pentahydrate', 'F84982', 'EN300-7414243', 'Q-201332', 'Q27272619', ""3,3',5,5'-Tetraiodo-L-thyronine sodium salt pentahydrate"", 'L-Thyroxine sodium salt pentahydrate, >=98% (HPLC), powder', '(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate sodium salt pentahydrate', 'ALANINE, 3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)-, MONOSODIUM SALT, PENTAHYDRATE, L-', 'L-Thyroxine sodium salt pentahydrate, gamma-irradiated, powder, BioXtra, suitable for cell culture', 'L-TYROSINE, O-(4-HYDROXY-3,5-DIIODOPHENYL)-3,5-DIIODO-, MONOSODIUM SALT, PENTAHYDRATE', 'L-TYROSINE, O-(4-HYDROXY-3,5-DIIODOPHENYL)-3,5-DIIODO-, SODIUM SALT, HYDRATE (1:1:5)', 'SODIUM (2S)-2-AMINO-3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)PROPANOATE HYDRATE', 'SODIUM (2S)-2-AMINO-3-[4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL]PROPANOATE PENTAHYDRATE', 'L-thyroxine', 'L-Thyroxine (sodium salt pentahydrate)', '6106-07-6']"	776.6867	3.115360000000001	both	mcedrug	pluskal_fda_drugs_5005_F9_id
VCKUSRYTPJJLNI-CQSZACIVSA-N	VCKUSRYTPJJLNI	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1	(R)-Terazosin	['(R)-Terazosin', '109351-34-0', '[4-(4-Amino-6,7-Dimethoxyquinazolin-2-Yl)piperazin-1-Yl][(2r)-Tetrahydrofuran-2-Yl]methanone', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone', '(R)-(4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)PIPERAZIN-1-YL)(TETRAHYDROFURAN-2-YL)METHANONE', 'TZN', 'Tocris-1506', '4o3f', 'Lopac-T-4680', 'SCHEMBL41546', 'CHEMBL1481149', 'HY-B0371B', 'AKOS040736358', 'NCGC00016026-01', 'NCGC00016026-02', 'NCGC00016026-03', 'NCGC00016026-06', 'NCGC00016026-07', 'NCGC00025191-01', 'MS-26411', 'CS-0096551', 'Q27466797', '(R)-Terazosin', '(R)-Terazosin', '109351-34-0']	387.190654	-1.0576599999999967	both	mcedrug	pluskal_fda_drugs_5005_F9_id
RMMXLENWKUUMAY-UHFFFAOYSA-N	RMMXLENWKUUMAY	CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	Telmisartan	"['Telmisartan', '144701-48-4', 'Micardis', 'Pritor', 'Kinzalmono', 'BIBR 277', 'Semintra', 'tolura', ""4'-((1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzo[d]imidazol]-3'-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid"", 'BIBR-277', 'BIBR 277SE', 'Telmisartan Teva', 'Telmisartan Actavis', 'Telmisartan [INN]', 'Tazlok', 'Kinzal/Pritor', 'BIBR-277-SE', 'C33H30N4O2', 'BIBR-277SE', 'BIBR 277 SE', 'Telmisartar', 'Telsite', 'Telday', 'Bay 68-9291', 'UNII-U5SYW473RQ', ""4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid"", 'U5SYW473RQ', 'BIBR-277 SE', 'CHEBI:9434', 'DTXSID8023636', 'HSDB 7590', 'C09CA07', 'MFCD00918125', ""4'-((4-Methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid"", 'BAY68-9291', 'CHEMBL1017', 'TELMISARTAN TEVA PHARMA', '2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid', 'DTXCID803636', ""[1,1'-Biphenyl]-2-carboxylic acid, 4'-[(1,4'-dimethyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-"", ""4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid"", 'ONDUARP COMPONENT TELMISARTAN', 'Telmisartan [USAN:USP:INN:BAN]', 'TWYNSTA COMPONENT TELMISARTAN', 'TOLUCOMBI COMPONENT TELMISARTAN', 'KINZALKOMB COMPONENT TELMISARTAN', 'NSC 759811', 'PRITORPLUS COMPONENT TELMISARTAN', ""(1,1'-Biphenyl)-2-carboxylic acid, 4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-"", 'TELMISARTAN COMPONENT OF ONDUARP', 'TELMISARTAN COMPONENT OF TWYNSTA', 'MICARDISPLUS COMPONENT TELMISARTAN', 'NCGC00095150-01', 'MICARDIS HCT COMPONENT TELMISARTAN', 'TELMISARTAN COMPONENT OF TOLUCOMBI', 'Targit', 'TELMISARTAN COMPONENT OF KINZALKOMB', 'TELMISARTAN COMPONENT OF PRITORPLUS', 'TELMISARTAN COMPONENT OF MICARDIPLUS', 'TELMISARTAN COMPONENT OF MICARDISPLUS', 'TELMISARTAN (MART.)', 'TELMISARTAN [MART.]', 'TELMISARTAN (USP-RS)', 'TELMISARTAN [USP-RS]', '2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid', '2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid', ""4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid"", 'TELMISARTAN (EP IMPURITY)', 'TELMISARTAN [EP IMPURITY]', 'TELMISARTAN (EP MONOGRAPH)', 'TELMISARTAN [EP MONOGRAPH]', 'Kinzal', 'TELMISARTAN (USP MONOGRAPH)', 'TELMISARTAN [USP MONOGRAPH]', 'Telmisartan (USAN:USP:INN:BAN)', 'TELMISARTAN (EMA EPAR VETERINARY)', 'TELMISARTAN [EMA EPAR VETERINARY]', 'Micardis (TN)', ""4'-((1,7'-DIMETHYL-2'-PROPYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-2-CARBOXYLIC ACID"", ""4'-(1,7'-DIMETHYL-2'-PROPYL-1H-[2,5']BIBENZOIMIDAZOLYL-3'-YLMETHYL)-BIPHENYL-2-CARBOXYLIC ACID"", 'SMR000466326', 'CAS-144701-48-4', 'SR-01000759355', 'telmisartanum', 'Telmisartana', ""4'-[(1,4'-dimethyl-2'-propyl[2,6'-bi-1h-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid"", ""4'-[[4-METHYL-6-(1-METHYL-2-BENZIMIDAZOLYL)-2-PROPYL-1-BENZIMIDAZOLYL]METHYL]-2-BIPHENYLCARBOXYLIC ACID"", 'Telmisartan- Bio-X', 'YM-086', 'Telmisartan (Micardis)', 'CPD000466326', 'TELMISARTAN [MI]', 'Spectrum2_001976', 'Spectrum3_001089', 'Spectrum4_001261', 'Spectrum5_001053', 'TELMISARTAN [JAN]', 'TELMISARTAN [HSDB]', 'TELMISARTAN [USAN]', 'TELMISARTAN [VANDF]', 'SCHEMBL4464', 'BSPBio_002738', 'GTPL592', 'KBioGR_001842', 'TELMISARTAN [WHO-DD]', 'MLS000759432', 'MLS001076687', 'MLS001424174', 'MLS006011851', 'BIDD:GT0365', 'SPECTRUM1505261', 'SPBio_002131', 'TELMISARTAN [EMA EPAR]', 'Telmisartan (JP17/USP/INN)', 'TELMISARTAN [GREEN BOOK]', 'KBio3_001958', 'TELMISARTAN [ORANGE BOOK]', 'RMMXLENWKUUMAY-UHFFFAOYSA-N', 'Telmisartan for system suitability', 'HMS1922P07', 'HMS2051P16', 'HMS2090P17', 'HMS2093M22', 'HMS2231P07', 'HMS3393P16', 'HMS3655C08', 'HMS3715L17', 'HMS3750E19', 'Pharmakon1600-01505261', 'Telmisartan for peak identification', 'BCP04513', 'Tox21_111452', 'BDBM50043280', 'CCG-39514', 'DL-511', 'HB2558', 'NSC759811', 's1738', 'AKOS005557501', 'Telmisartan, >=98% (HPLC), solid', 'Tox21_111452_1', 'AB07687', 'AC-2013', 'AM90292', 'CS-1699', 'DB00966', 'KS-1215', 'NC00296', 'NSC-759811', 'BAY-68-9291', 'NCGC00095150-02', 'NCGC00095150-03', 'NCGC00095150-04', 'NCGC00095150-06', 'NCGC00095150-07', 'NCGC00095150-08', ""4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid"", ""4'[(1,4'-DIMETHYL-2'-PROPYL[2,6'-BI-1H-BENZIMIDAZOL]-1'-YL)METHYL][1,1'-BIPHENYL]-2-CARBOXYLIC ACID"", 'BT164444', 'HY-13955', 'SY052776', 'BCP0726000055', 'SBI-0206733.P001', 'FT-0631170', 'FT-0674836', 'NS00000398', 'SW197676-3', 'T2861', 'C07710', 'D00627', 'EN300-123532', 'AB00639941-06', 'AB00639941-07', 'AB00639941_08', 'AB00639941_09', 'A808270', 'L001035', 'Q733186', 'Q-101933', 'SR-01000759355-4', 'SR-01000759355-5', 'BRD-K73999723-001-02-2', 'Z1551967334', 'Telmisartan, European Pharmacopoeia (EP) Reference Standard', 'Telmisartan, United States Pharmacopeia (USP) Reference Standard', 'Telmisartan, Pharmaceutical Secondary Standard; Certified Reference Material', '4-(1,4-Dimethyl-2-propyl-2,6-bi-1H-benzimidazol-1-yl)methyl-1,1-biphenyl-2-carboxylicacid', 'Telmisartan for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Telmisartan for system suitability, European Pharmacopoeia (EP) Reference Standard', '2-[4-[[4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl]methyl]phenyl]benzoic acid', ""4''-((1,4''-dimethyl-2''-propyl(2,6''-bi-1H-benzimidazol)-1''-yl)methyl)-(1,1''-biphenyl)-2-carboxylic acid"", ""4''-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid"", ""4''-[(1,4''-dimethyl-2''propyl[2,6''-bi-1H-benzimidazol]-1''-yl)methyl]-[1,1''-biphenyl]-2-carboxylic acid"", ""4''-[(1,7''-dimethyl-2''-propyl-1H,3''H-2,5''-bibenzimidazol-3''-yl)methyl][1,1''-biphenyl]-2-carboxylic acid"", ""4''-[(1,7''-dimethyl-2''-propyl-1H,3''H-2,5''-bibenzimidazol-3''-yl)methyl]biphenyl-2-carboxylic acid"", ""4'-((1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzo[d]imidazol]-3'-yl)methyl)-[1,1'-biphenyl]-2-carboxylicacid"", ""4'-[[2-n-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]-methyl]-biphenyl-2-carboxylic acid"", ""4'-[[4-Methyl-6-(1-methyl-1H-benzimidazol-2-yl)-2-propyl-1H-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic Acid"", ""4'-[2-n-propyl-4-methyl-6-(1-methyl benzimidazol-2-yl)benzimidazol-1-yl methyl]biphenyl-2-carboxylic acid"", ""4'-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}-[1,1'-biphenyl]-2-carboxylic acid"", 'TLS', 'Telmisartan', 'Telmisartan', '144701-48-4']"	514.236876	5.4287000000000045	both	mcedrug	pluskal_fda_drugs_5005_F9_id
JSDRRTOADPPCHY-HSQYWUDLSA-N	JSDRRTOADPPCHY	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O	quinapril	['quinapril', '85441-61-8', 'Quinaprilum [Latin]', 'Quinaprilum', 'Accuretic', 'CHEBI:8713', 'C09AA06', '(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid', 'RJ84Y44811', 'DTXSID4023547', 'CI-906', 'Quinapril (INN)', '3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, (3S)-', 'QUINAPRIL [INN]', 'QUINAPRIL (USP IMPURITY)', 'QUINAPRIL [USP IMPURITY]', '(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'CI-906 (free acid)', 'Quinapril [USP:INN:BAN]', 'UNII-RJ84Y44811', 'Quinapril (Korec)', '(3S)-2-((2S)-2-((1S)-1-ethoxycarbonyl-3-phenylpropylamino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-(N-((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-(N-((2S)-1-ethoxycarbonyl-4-phenylbutan-2-yl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-{N-[(2S)-1-ethoxycarbonyl-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '3-Isoquinolinecarboxylic acid, 2-((2S)-2-(((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, (3S)-', 'Spectrum_001597', 'QUINAPRIL [MI]', 'Spectrum2_000825', 'Spectrum3_001551', 'Spectrum4_000727', 'Spectrum5_001075', 'QUINAPRIL [VANDF]', 'QUINAPRIL [WHO-DD]', 'CHEMBL1592', 'SCHEMBL15813', 'BSPBio_003022', 'KBioGR_000994', 'KBioSS_002077', '(3S)-2-{N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'BIDD:GT0797', 'DivK1c_000710', 'SPBio_000749', 'DTXCID303547', 'GTPL6350', 'HMS502D12', 'KBio1_000710', 'KBio2_002077', 'KBio2_004645', 'KBio2_007213', 'KBio3_002522', 'NINDS_000710', 'HMS2090L05', 'BDBM50368166', 'AKOS015950821', 'DB00881', 'IDI1_000710', 'NCGC00167962-01', 'NCGC00167962-02', 'NCGC00167962-03', 'NCGC00167962-05', 'NCGC00167962-14', '(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid', '3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, (3S-(2(R*(R*)),3R*))-', 'SBI-0051931.P002', 'NS00010368', 'C07398', 'D03752', 'AB00053714-07', 'AB00053714_08', 'AB00053714_09', 'A841331', 'Q596022', 'BRD-K72222507-003-03-6', 'BRD-K72222507-003-07-7', '(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(S)-2-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'QUINAPRIL HYDROCHLORIDE', '82586-55-8', 'Accupril', 'QUINAPRIL HCL', 'Accuprin', 'Korec', 'Quinazil', 'Acequin', 'Acuitel', 'Hemokvin', 'Lidaltrin', 'Conan', 'Ectren', 'Accupron', 'Continucor', 'Acuprel', 'Koretic', 'Asig', 'Quinapril (hydrochloride)', 'Accupro', 'Quinapril.HCl', 'CI906', 'HSDB 7046', 'CI 906', 'NSC-758222', 'Quinaprilhydrochloride', 'CHEBI:8714', 'DTXSID3021221', 'UNII-33067B3N2M', 'Quinapril  hydrochloride', '33067B3N2M', 'DTXCID501221', '(S)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', 'Quinapril hydrochloride (Accupril)', 'Quinapril hydrochloride [USAN:USP]', 'MFCD00889215', 'NSC 758222', '(S)-2-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, 1-ethyl ester, monohydrochloride', 'ACCURETIC COMPONENT QUINAPRIL HYDROCHLORIDE', '(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride', '(3S)-2-[(2S)-2-{[(2S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YL]AMINO}PROPANOYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID HYDROCHLORIDE', '3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-, monohydrochloride, (3S-(2(R*(R*)),3R*))-', '3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, monohydrochloride, (3S-(2(R*(R*)),3R*))', 'QUINARETIC COMPONENT QUINAPRIL HYDROCHLORIDE', 'QUINAPRIL HYDROCHLORIDE COMPONENT OF ACCURETIC', 'QUINAPRIL HYDROCHLORIDE COMPONENT OF QUINARETIC', 'Quinapril hydrochloride (USAN:USP)', 'QUINAPRIL HYDROCHLORIDE (MART.)', 'QUINAPRIL HYDROCHLORIDE [MART.]', 'QUINAPRIL HYDROCHLORIDE (USP-RS)', 'QUINAPRIL HYDROCHLORIDE [USP-RS]', '(S)-2-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '2-(2-((1-ETHOXYCARBONYL-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID MONOHYDROCHLORIDE(3S-(2(R*(R*)),3R*)', 'CAS-82586-55-8', 'Quinapril hydrochloride [USAN]', 'QUINAPRIL HYDROCHLORIDE (EP MONOGRAPH)', 'QUINAPRIL HYDROCHLORIDE (USP IMPURITY)', 'QUINAPRIL HYDROCHLORIDE [EP MONOGRAPH]', 'QUINAPRIL HYDROCHLORIDE [USP IMPURITY]', 'QUINAPRIL HYDROCHLORIDE (USP MONOGRAPH)', 'QUINAPRIL HYDROCHLORIDE [USP MONOGRAPH]', 'PD 109452-2', 'Accuprill', 'NCGC00094997-01', 'Accupril (TN)', '(3S)-2-((2S)-2-(((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '(3S)-2-((2S)-2-((1S)-1-ethoxycarbonyl-3-phenylpropylamino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '(3S)-2-(N-((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '(3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '(S)-2-[(S)-N-[(S)-1-Carboxy-3-phenylpropyl]alanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, 1-ethyl ester, monohydrochloride', 'Quinapril hydrochloride;', 'SCHEMBL41404', 'MLS001076683', 'Quinapril Hydrochloride ,(S)', 'SPECTRUM1503076', 'Quinapril hydrochloride- Bio-X', 'Quinapril for system suitability', 'CHEMBL1201011', 'Quinapril for peak identification', 'IBBLRJGOOANPTQ-JKVLGAQCSA-N', 'HMS1922C15', 'Pharmakon1600-01503076', 'tetrahydroisoquinoline-3-carboxylic', 'HY-B0477', '2-ylamino)propanoyl)-1,2,3,4-', 'QUINAPRIL HYDROCHLORIDE [MI]', 'Tox21_111381', 'Tox21_200390', 'CCG-39543', 'NSC758222', 'Quinapril hydrochloride (JP17/USP)', 'QUINAPRIL HYDROCHLORIDE [JAN]', 's2581', 'QUINAPRIL HYDROCHLORIDE [HSDB]', 'AKOS015888532', 'pd-109452-2', 'Tox21_111381_1', 'AC-1655', 'NC00722', 'QUINAPRIL HYDROCHLORIDE [VANDF]', 'QUINAPRIL HYDROCHLORIDE [WHO-DD]', 'NCGC00167962-06', 'NCGC00257944-01', '(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride', '(3S)-2-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Hydrochloride', 'AS-14026', 'BQ164301', 'SMR000499582', 'PD-109522', 'NS00076258', 'PD109452-2', 'QUINAPRIL HYDROCHLORIDE [ORANGE BOOK]', 'SW199393-2', 'C07340', 'D00459', 'EN300-175294', 'F20594', 'Quinapril hydrochloride, >=98% (HPLC), solid', 'A840381', 'SR-01000765404', 'SR-01000765404-2', 'Q27108138', '(S)-2-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-', 'Z2240938942', 'Quinapril hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Quinapril hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Quinapril for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Quinapril for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Quinapril Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '(3S)-2-((2S)-2-(((1S)-1-Ethoxycarbonyl-3-phenylpropyl)amino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid monohydrochloride', 'quinapril', 'Quinapril (hydrochloride)', '82586-55-8']	438.215472	2.40297	both	mcedrug	pluskal_fda_drugs_5005_F9_id
ACEWLPOYLGNNHV-UHFFFAOYSA-N	ACEWLPOYLGNNHV	CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1	CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1	ibuprofen piconol	['ibuprofen piconol', '64622-45-3', 'Pimeprofen', 'Staderm', 'IBUPROFENPICONOL', 'Vesicum', '112017-99-9', 'pyridin-2-ylmethyl 2-(4-isobutylphenyl)propanoate', '2-Pyridylmethyl 2-(4-isobutylphenyl)propionate', 'pyridin-2-ylmethyl 2-[4-(2-methylpropyl)phenyl]propanoate', 'BE-100', 'B0F91K5U4N', 'DTXSID7023140', 'U-75630', 'MFCD00866018', '(pyridin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate', 'Ibuprofen piconol [USAN:JAN]', 'Be 100', 'EINECS 264-979-8', 'UNII-B0F91K5U4N', 'Pineprofen', '2-pyridylmethyl 2-(4-isobutylphenyl)propanoate', 'U 75630', 'Staderm (TN)', '2-(p-Isobutylphenyl)propionic acid 2-pyridylmethyl ester', '2-Pyridylmethyl 2-(p-(2-methylpropyl)phenyl)propionate', 'Propionic acid, 2-(p-isobutylphenyl)-, 2-pyridylmethyl ester', 'alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid 2-pyridinylmethyl ester', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, 2-pyridinylmethyl ester', '2-pyridinylmethyl 2-(4-isobutylphenyl)propanoate', 'SCHEMBL36747', 'DTXCID703140', 'IBUPROFEN PICONOL [JAN]', 'CHEMBL2106254', 'IBUPROFEN PICONOL [USAN]', 'CHEBI:31685', 'Ibuprofen piconol (JP17/USAN)', 'ACEWLPOYLGNNHV-UHFFFAOYSA-N', 'BO-36', 'IBUPROFEN PICONOL [WHO-DD]', 'BCP06021', 'Tox21_113700', 's6448', 'AKOS022173026', 'CS-7669', 'DS-7242', 'NCGC00249924-01', 'SY317015', 'CAS-64622-45-3', 'HY-101482', 'NS00035725', 'D01122', 'F17344', 'U75630', 'EN300-7382758', 'SR-01000945224', 'SR-01000945224-1', '2-PYRIDYLMETHYL (+/-)-P-ISOBUTYLHYDRATROPATE', 'Q27274225', '2-(4-isobutylphenyl)propionic acid-2-pyridylmethyl ester', 'Z1537603096', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, 2-PYRIDINYLMETHYL ESTER', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, 2-PYRIDINYLMETHYL ESTER, (+/-)-', 'ibuprofen piconol', 'Ibuprofen piconol', '64622-45-3']	297.172879	3.9628700000000032	positive	mcedrug	pluskal_fda_drugs_5005_F9_id
DKYWVDODHFEZIM-NSHDSACASA-N	DKYWVDODHFEZIM	CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1	C[C@H](C(=O)O)c1cc(C(=O)c2ccccc2)ccc1	DEXKETOPROFEN	['DEXKETOPROFEN', '22161-81-5', '(S)-(+)-Ketoprofen', '(S)-Ketoprofen', '(+)-Ketoprofen', '(S)-2-(3-benzoylphenyl)propanoic acid', '(2S)-2-(3-benzoylphenyl)propanoic acid', 'S-(+)-Ketoprofen', 'Dexketoprofen [INN]', 'Arveles', '(+)-3-Benzoylhydratropic acid', '(+)-(S)-m-Benzoylhydratropic acid', 'Hydratropic acid, m-benzoyl-, (+)-', 'Ketoprofen, (s)-', '(S)-3-Benzoyl-alpha-methylbenzeneacetic acid', 'CHEMBL75435', '(S)-(+)-2-(3-Benzoylphenyl)propionic acid', 'CHEBI:76128', '6KD9E78X68', 'MFCD00673316', 'Dexketoprofen (INN)', '(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid', 'SMR000857177', '(S)-Ketoprofen;Dexketoprofen', 'Dexketoprofen [INN:BAN]', 'UNII-6KD9E78X68', '9KL', '(S)-2-(3-Benzoylphenyl)propionic acid', 'BiomolKI_000007', '(S)-(+)-Ketoprofen?', 'BiomolKI2_000017', 'SCHEMBL66987', 'BMK1-B7', 'MLS001333189', 'MLS001333190', 'Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (S)-', 'DEXKETOPROFEN [WHO-DD]', '(S)-(+)-Ketoprofen, 99%', 'DTXSID40905141', 'DKYWVDODHFEZIM-NSHDSACASA-N', 'HMS2090M22', 'HMS2234M14', 'BCP13810', 'HY-B2137', 'BDBM50088570', 's5192', '2-(3-Benzoyl-phenyl)-propionic acid', 'AKOS015913672', 'AC-8103', 'CCG-100611', 'CS-8173', 'DB09214', 'NCGC00142585-01', 'NCGC00142585-02', 'AS-17683', 'BK166230', '(S)-2-(3-Benzoyl-phenyl)-propionic acid', 'NS00121038', '(+)-2-(3-BENZOYLPHENYL)PROPIONIC ACID', '(S)-(+)-2-(3-benzoylphenyl) propionic acid', '(S)-(+)-3-Benzoyl-?-methylbenzeneacetic Acid', 'D07269', 'D94685', '(2S)-2-(3-BENZOYLPHENYL)PROPIONIC ACID', '(S)-(+)-3-Benzoyl-alpha-methylbenzeneacetic 5', 'AB00918363-05', 'EN300-7359590', '(S)-(+)-3-Benzoyl-alpha-methylbenzeneacetic acid', 'A878675', 'Q425440', 'S-(+)-Ketoprofen; (S)-ketoprofen; Dexketoprofen', 'W-201922', '(.ALPHA.S)-3-BENZOYL-.ALPHA.-METHYLBENZENEACETIC ACID', 'Benzeneacetic acid, 3-benzoyl-.alpha.-methyl-, (.alpha.S)-', 'BENZENEACETIC ACID, 3-BENZOYL-.ALPHA.-METHYL-, (S)-', 'Benzeneacetic acid, 3-benzoyl-?-methyl-, (S)-Hydratropic acid, m-benzoyl-, (+)-', 'DEXKETOPROFEN', 'S-(+)-Ketoprofen', '22161-81-5']	254.094294	2.9415700000000014	negative	mcedrug	pluskal_fda_drugs_5005_F9_id
FIPWRIJSWJWJAI-UHFFFAOYSA-N	FIPWRIJSWJWJAI	CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2	CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2	PIPERONYL BUTOXIDE	['PIPERONYL BUTOXIDE', '51-03-6', 'Butacide', 'Piperonylbutoxide', 'Butocide', 'Ethanol butoxide', '5-((2-(2-Butoxyethoxy)ethoxy)methyl)-6-propylbenzo[d][1,3]dioxole', 'Pyrenone 606', 'Butyl carbitol 6-propylpiperonyl ether', '6-Propylpiperonyl butyl diethylene glycol ether', 'Butoxide (synergist)', 'NCI-C02813', '2-(2-Butoxyethoxy)ethyl 6-propylpiperonyl ether', 'FMC 5273', 'NIA 5273', '6-(Propylpiperonyl)butylcarbityl ether', 'ENT 14,250', 'Piperonyl butoxide [BAN]', 'NSC 8401', 'Piperonyl butoxide in solvent', '(Butylcarbityl)(6-propylpiperonyl)ether', 'DTXSID1021166', '1,3-Benzodioxole, 5-((2-(2-butoxyethoxy)ethoxy)methyl)-6-propyl-', '1,3-Benzodioxole, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl-', 'NSC-8401', 'ENT-14250', 'LWK91TU9AH', '3,4-Methylenedioxy-6-propylbenzyl n-butyl diethyleneglycol ether', 'Piperonyl butoxide technical', 'alpha-(2-(2-n-Butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene', 'PBO', '3,4-Methylendioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether', '5-[2-(2-Butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole', 'CHEBI:32687', '5-((2-(2-Butoxyethoxy)ethoxy)methyl)-6-propyl-1,3-benzodioxole', '5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole', 'Butylcarbityl (6-propylpiperonyl) ether', 'NCGC00090874-02', 'NCGC00090874-04', '5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole', '(3,4-Methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether', 'Piperonyl butoxide (BAN)', 'Butoxide, Piperonyl', 'DTXCID501166', 'Caswell No. 670', 'Alleviate', '5-(2-(2-Butoxyethoxy)ethoxymethyl)-6-propyl-1,3-benzodioxole', '5-[[2-(2-Butoxyethoxy)ethoxy]methyl]-6-propyl-1,3-benzodioxole', '5-{[(2-{[2-(butyloxy)ethyl]oxy}ethyl)oxy]methyl}-6-propyl-1,3-benzodioxole', 'alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene', 'Piperonyl butoxyde', 'CAS-51-03-6', 'Piperonyl butoxide, technical', 'CCRIS 522', 'HSDB 1755', 'Piperonyl butoxyde [ISO-French]', 'EINECS 200-076-7', 'UNII-LWK91TU9AH', 'EPA Pesticide Chemical Code 067501', 'BRN 0288063', '6-(Propylpiperonyl)-butyl carbityl ether', 'Butyl-carbityl (6-propylpiperonyl) ether', 'Pyrenon', 'AI3-14250', 'Piperonyl butoxide [BSI:ISO]', '.alpha.(2-(2-Butoxyethoxy)ethoxy)-4,5-methylenedioxy-2-propyltoluene', '.alpha.-(2-(2-n-Butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene', '.alpha.-[2-(2-N-Butoxyethoxy)-ethoxy]-4,5-methylenedioxy-2-propyltoluene', '.alpha.[2-(2-Butoxyethoxy)ethoxy]-4,5-methylenedioxy-2-propyltoluene', 'piperonyl-butoxide', 'Rid Mousse (TN)', 'Scourge (Salt/Mix)', 'Para Pio (TN)', '3,4-Methylenedioxy-6-propylbenzyl n-butyldiethyleneglycol ether', '5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxol [German]', '3,4-Methylendioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether [German]', 'alpha-(2-(2-Butoxyethoxy)ethoxy)-4,5-methylenedioxy-2-propyltoluene', '3,4-Methylenedioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether [German]', 'EC 200-076-7', 'Toluene, alpha-(2-(2-butoxyethoxy)ethoxy)-4,5-(methylenedioxy)-2-propyl-', 'SCHEMBL5490', '4-19-00-00779 (Beilstein Handbook Reference)', 'Piperonyl Butoxide (~90%)', '5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxol', 'Anvil 2+2 ULV (Salt/Mix)', 'PIPERONYL BUTOXIDE [MI]', 'CHEMBL1201131', 'PIPERONYL BUTOXIDE [ISO]', 'NSC8401', 'PIPERONYL BUTOXIDE [HSDB]', 'PIPERONYL BUTOXIDE [IARC]', 'PIPERONYL BUTOXIDE [INCI]', 'BDBM181115', 'HMS3264A07', 'PIPERONYL BUTOXIDE [VANDF]', 'US9138393, Piperonyl butoxide', 'US9144538, Piperonyl butoxide', 'Anvil 10+10 ULV (Salt/Mix)', 'PIPERONYL BUTOXIDE [MART.]', '3,4-Methylenedioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether', 'BCP19227', 'FAC 5273', 'HY-B1198', 'PIPERONYL BUTOXIDE [WHO-DD]', 'Tox21_111034', 'Tox21_400086', 'MFCD00005842', 's4831', 'AKOS015951348', 'Toluene,5-(methylenedioxy)-2-propyl-', 'Tox21_111034_1', 'CCG-213921', 'CS-4826', 'DB09350', 'PIPERONYL BUTOXIDE [GREEN BOOK]', '2-(2-butoxyethoxy)-1-[(6-propyl(2H-benzo[d]1,3-dioxolen-5-yl))methoxy]ethane', 'PIPERONYL BUTOXIDE [ORANGE BOOK]', 'NCGC00090874-01', 'NCGC00090874-03', 'NCGC00090874-05', 'NCGC00090874-06', 'Piperonylbutoxide, technical grade, 90%', 'AC-11663', 'AS-10480', 'PIPERONYL BUTOXIDE TECHNICAL [VANDF]', 'Piperonylbutoxide, technical, >=90% (GC)', 'FT-0631218', 'NS00011484', 'P0458', 'WLN: T56 BO DO CHJ G3 H1O2O2O4', 'RID MOUSSE COMPONENT PIPERONYL BUTOXIDE', 'C18880', 'D08383', 'Piperonyl butoxide 10 microg/mL in Cyclohexane', 'S11735', 'AB01563216_01', 'Piperonyl butoxide 10 microg/mL in Acetonitrile', 'EN300-18532245', 'Piperonyl butoxide 100 microg/mL in Acetonitrile', 'PIPERONYL BUTOXIDE COMPONENT OF RID MOUSSE', 'Q420891', 'SR-01000944266', '5-Propyl-4-(2,8-trioxa-dodecyl)-1,3-benzodioxol', 'Piperonylbutoxide, PESTANAL(R), analytical standard', 'Q-201588', 'SR-01000944266-1', '1, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl-', '4,5-Methylenedioxy-2-propylbenzyldiethylene glycol butyl ether', 'NSC 8401; NSC-8401; NSC8401; ENT-14250', 'Piperonylbutoxide, certified reference material, TraceCERT(R)', '(3,4-Methylenedioxy-6-propylbenzyl) (butyl) diethylene glicol ether', '5-([2-(2-Butoxyethoxy)ethoxy]methyl)-6-propyl-1,3-benzodioxole #', '5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-dioxaindane', 'Piperonylbutoxide, British Pharmacopoeia (BP) Reference Standard', '1,3-BENZODIOXOLE, 5-((2-(2-BUTOXYETHOXY)ETHOXY)METHYL)-6-PROPYL', '5((2-(2-BUTOXYETHOXY)ETHOXY)METHYL)-6-PROPYL-1,3-BENZODIOXOLE', 'Toluene, .alpha.-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyl-', 'PIPERONYL BUTOXIDE', 'Piperonyl butoxide', '51-03-6']	338.209324	2.683460000000001	positive	mcedrug	pluskal_fda_drugs_5005_F9_id
NPGNOVNWUSPMDP-HLLBOEOZSA-N	NPGNOVNWUSPMDP	CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C	Pivmecillinam	['Pivmecillinam', 'Amdinocillin Pivoxil', '32886-97-8', 'Pivmecilinamo', 'Pivmecillinamum', 'Selexid', 'Amdinocillin pivoxil [USAN]', 'Pivmecilinamo [INN-Spanish]', 'Pivmecillinamum [INN-Latin]', 'Ro 10-9071', 'amdinocillin, pivaloyloxymethyl ester', 'Pivmecillinam (INN)', 'Pivmecillinam [INN]', '1WAM1OQ30B', 'Amdinocillin pivoxil (USAN)', 'RO-10-9071', 'CHEBI:51210', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (2S-(2alpha,5alpha,6beta))-', 'Coactabs', 'FL-1039', '[(2,2-dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate', 'Hydroxymethyl (2S,5R,6R)-6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate pivalate (ester)', 'Coactabs (TN)', '2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'NCGC00016813-01', 'CAS-32887-03-9', 'UNII-1WAM1OQ30B', 'SR-01000838842', 'Hydroxymethyl (2S,5R,6R)-6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate pivalate (ester)', 'EINECS 251-276-6', 'Prestwick0_001053', 'Prestwick1_001053', 'Prestwick2_001053', 'Prestwick3_001053', 'PIVMECILLINAM [JAN]', 'SCHEMBL33907', 'SCHEMBL33908', 'BSPBio_001006', 'PIVMECILLINAM [MART.]', 'SPBio_002933', 'PIVMECILLINAM [WHO-DD]', 'BPBio1_001108', 'CHEMBL1525183', 'CHEMBL1616433', 'CHEMBL1650818', 'DTXSID7048538', 'GTPL10922', 'AMDINOCILLIN PIVOXIL [MI]', 'Pivmecillinam, >=98% (HPLC)', 'BCP07843', 'HY-B0810', 'AKOS040750399', 'DB01605', 'Ro-109071', 'NCGC00179344-01', 'NCGC00179344-04', 'NCGC00179344-07', 'AB00514713', 'NS00001967', 'NS00070989', 'D02889', 'A918810', 'EN300-19766372', 'Q418086', 'SR-01000838842-2', 'BRD-K67100011-003-03-0', '(2S,6R)-pivaloyloxymethyl 6-((E)-azepan-1-ylmethyleneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '[(2S,5R,6R)-6-{[(azepan-1-yl)methylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoate', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((HEXAHYDRO-1H-AZEPIN-1-YL)METHYLENE)AMINO)-3,3-DIMETHYL-7-OXO-, (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-', 'Pivmecillinam (hydrochloride)', '32887-03-9', 'Pivmecillinam', 'Pivmecillinam (hydrochloride)', '32887-03-9']	439.214092	2.4116	positive	mcedrug	pluskal_fda_drugs_5005_F10_id
LORDFXWUHHSAQU-UHFFFAOYSA-N	LORDFXWUHHSAQU	CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C	CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C	trimebutine	['trimebutine', '39133-31-8', '2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate', 'Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester', '3,4,5-Trimethoxybenzoic acid 2-(dimethylamino)-2-phenylbutyl ester', '[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate', 'QZ1OJ92E5R', '2-Dimethylamino-2-phenylbutyl 3,4,5-trimethoxybenzoat', 'Trimebutine (INN)', '58997-89-0', 'TRIMEBUTINE [INN]', '58997-90-3', 'Trimebutino', 'Trimebutinum', 'Trimebutine base', 'MLS001401430', '3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester', 'Trimebutinum [INN-Latin]', 'Trimebutino [INN-Spanish]', '.beta.-(Dimethylamino)-.beta.-ethylphenethyl alcohol 3,4,5-trimethoxybenzoate (ester)', 'TRIMEBUTINE FREE BASE', 'Trimebutine [INN:BAN:DCF]', 'SMR000471622', 'EINECS 254-309-2', 'UNII-QZ1OJ92E5R', 'Trimebutina', 'Mebutin', '3,4,5-TRIMETHOXYBENZOIC ACID 2-[DIMETHYLAMINO]-2-PHENYLBUTYL ESTER', 'Trimebutina (TN)', 'Trimebutine; 3,4,5-Trimethoxybenzoic acid 2-(dimethylamino)-2-phenylbutyl ester; (+/-)-Trimebutine; BRL-9476', '(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate', 'TRIMEBUTINE [MI]', '(+)-TRIMEBUTINE', '(-)-TRIMEBUTINE', 'SCHEMBL25705', 'TRIMEBUTINE [WHO-DD]', 'CHEMBL190044', 'Trimebutine, analytical standard', 'DTXSID4023707', 'BDBM83417', 'CHEBI:94458', 'cid_5388977', 'HMS3651M10', 'HMS3715B08', 'HMS3884D05', 'BCP10621', 'HY-B0380', 'MFCD00133873', 'AKOS005557702', 'CCG-221203', 'DB09089', 'KS-5233', 'SB18897', 'beta-(Dimethylamino)-beta-ethylphenethyl alcohol 3,4,5-trimethoxybenzoate (ester)', 'NCGC00018269-02', 'AC-18004', 'SBI-0207059.P001', 'FT-0630604', 'FT-0675577', 'NS00030522', 'S2085', 'SW197522-2', 'T3049', 'D08639', 'D92653', 'AB00513736_18', 'AB00513736_19', 'A824421', 'EN300-18531315', 'Q2569888', 'W-111163', '2-(Dimethylamino)-2-phenylbutyl3,4,5-trimethoxybenzoate', '2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate #', '2-(dimethylamino)-2-phenylbutyl 3,4,5-tris(methyloxy)benzoate', '2-(Dimethylamino)-2-phenylbutyl(-)-3,4,5-trimethoxybenzoate', '(.+/-.)-2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate', '(Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenyl-butyl] 3,4,5-trimethoxybenzoate', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (+)-', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (-)-', 'Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester, (.+/-.)-', 'maleic acid;3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenyl-butyl] ester', '(Z)-2-butenedioic acid;3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester', 'Trimebutine maleate', '34140-59-5', 'Debridat', 'Polibutin', 'Trimebutine maleate salt', 'Trimebutine (maleate)', 'Trimebutine maleate [JAN]', 'DKM38HXX5A', 'H4XZJ9GX7T', '2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate maleate', 'Trimebutine maleate, (+)-', 'Trimebutine maleate, (-)-', 'SMR000058893', '3,4,5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt', 'MLS000028659', '2A051GM4YM', 'DTXSID5046017', 'NSC-758900', '58997-92-5', 'NCGC00096059-01', '58997-91-4', 'DTXCID3026017', 'Cerekinon', 'Dromostat', 'Trimedat', 'Ibutin', 'Digerent polifarma', 'SMR000653473', 'CAS-34140-59-5', 'TM 906', 'UNII-2A051GM4YM', 'Trimebutinemaleate', 'Cerekinon (TN)', 'EINECS 251-845-9', 'EINECS 261-549-1', 'EINECS 261-550-7', 'Opera_ID_1549', 'UNII-DKM38HXX5A', 'UNII-H4XZJ9GX7T', 'SCHEMBL67225', 'Trimebutine maleate (JP17)', 'MLS001076527', 'MLS001333691', 'SPECTRUM1505011', 'CHEMBL1325297', 'TRIMEBUTINE MALEATE [MI]', 'CHEBI:32261', 'HY-B0380A', 'FSRLGULMGJGKGI-BTJKTKAUSA-N', 'Trimebutine for system suitability', 'HMS2051K18', 'HMS2231D14', 'HMS2232K06', 'HMS2236J08', 'HMS3886O08', 'Pharmakon1600-01505011', 'TRIMEBUTINE MALEATE [MART.]', 'Tox21_111554', '2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate, maleate', 'MFCD00133874', 'NSC758900', 's5507', 'TRIMEBUTINE MALEATE [WHO-DD]', '(-)-2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate, maleate', 'AKOS015963753', 'Tox21_111554_1', 'CCG-100892', 'CCG-213940', 'CS-4235', 'KS-1316', 'NC00142', 'NSC 758900', 'NCGC00018269-05', 'AC-18005', 'TRIMEBUTINE MALEATE [EP MONOGRAPH]', 'Trimebutine maleate salt, analytical standard', 'D01500', 'A822092', 'SR-01000003154', 'Q-201885', 'SR-01000003154-5', 'Q27254453', 'Trimebutine maleate, European Pharmacopoeia (EP) Reference Standard', '2-dimethylamino-2-phenylbutyl 3,4,5-trimethoxybenzoate hydrogen maleate', '(1-Ethyl-1-phenyl-2-(3,4,5-trimethoxybenzoyloxy)ethyl)dimethylammonium hydrogen maleate', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (+)-, (2Z)-2-BUTENEDIOATE', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (+)-, (Z)-2-BUTENEDIOATE', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (-)-, (2Z)-2-BUTENEDIOATE', 'BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (-)-, (Z)-2-BUTENEDIOATE', 'Benzoic acid, 3,4,5-trimethoxy-, beta-(dimethylamino)-beta-ethylphenethyl ester, maleate (1:1)', 'trimebutine', 'Trimebutine (maleate)', '34140-59-5']	387.204573	2.23965	positive	mcedrug	pluskal_fda_drugs_5005_F10_id
AXRCEOKUDYDWLF-UHFFFAOYSA-N	AXRCEOKUDYDWLF	Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21	Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21	Enzastaurin	['Enzastaurin', '170364-57-5', 'Enzastaurin (LY317615)', 'LY317615', '3-(1-Methyl-1H-indol-3-yl)-4-(1-(1-(pyridin-2-ylmethyl)piperidin-4-yl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'LY-317615', 'DB102', '3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione', 'UC96G28EQF', 'LY 317615', 'CHEMBL300138', 'DTXSID5044029', 'DB-102', '3-(1-Methyl-1H-indol-3-yl)-4-(1-(1-(pyridin-2-ylmethyl)-piperidin-4-yl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione', 'DTXCID3024029', '1H-Pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-(1-(1-(2-pyridinylmethyl)-4-piperidinyl)-1H-indol-3-yl)-', '3-(1-Methyl-1H-indol-3-yl)-4-(1-(1-(2-pyridinylmethyl)-4-piperidinyl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione', '3-(1-methyl-1H-indol-3-yl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione', 'Enzastaurin [INN]', 'CAS-170364-57-5', 'UNII-UC96G28EQF', '3-(1-Methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-1H-pyrrole-2,5-dione', 'LE-0014', 'ENZASTAURIN [MI]', 'Enzastaurin [USAN:INN]', 'Enzastaurin,LY317615', 'ENZASTAURIN [USAN]', 'Enzastaurin; LY317615', 'ENZASTAURIN [WHO-DD]', 'SCHEMBL678748', 'GTPL5693', 'CHEBI:91368', 'AMY7827', 'BCPP000241', 'HMS3265M05', 'HMS3265M06', 'HMS3265N05', 'HMS3265N06', 'HMS3654A13', 'HMS3748E03', 'BCP02703', 'EX-A1055', 'WHO 8426', 'Tox21_113367', 'BDBM50128285', 'MFCD11040980', 'NSC767124', 'NSC800096', 's1055', 'AKOS015994764', 'Tox21_113367_1', 'AC-5900', 'BCP9000648', 'CCG-264797', 'CS-0132', 'DB06486', 'NSC-767124', 'NSC-800096', 'SB16481', 'NCGC00238452-01', 'NCGC00238452-02', 'NCGC00238452-03', 'NCGC00238452-11', 'HY-10342', 'FT-0667873', 'NS00068507', 'SW219797-1', 'J-510442', 'Q5381479', 'BRD-K79404599-001-01-0', '3-(1-Methyl-1H-indol-3-yl)-4-[1-(1-pyridin-2-ylmethyl-piperidin-4-yl)-1H-indol-3-yl]-pyrrole-2,5-dione', '3-(1-methyl-1H-indol-3-yl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-indol-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione', 'Enzastaurin', 'Enzastaurin', '170364-57-5']	515.232125	3.911330000000002	positive	mcedrug	pluskal_fda_drugs_5005_F10_id
APUDBKTWDCXQJA-QIDMFYOTSA-N	APUDBKTWDCXQJA	CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1	C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1	PIRMENOL	['PIRMENOL', '68252-19-7', 'DTXSID1043839', '68252-19-7 (free base)', '4-((2R,6S)-2,6-dimethylpiperidin-1-yl)-1-phenyl-1-(pyridin-2-yl)butan-1-ol', '129885-19-4', '4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-ol', '(+)-Pirmenol', '(-)-Pirmenol', '()-Pirmenol', '(+/-)-Pirmenol?', 'SCHEMBL9762841', 'CHEMBL2110988', 'DTXCID9023839', 'APUDBKTWDCXQJA-QIDMFYOTSA-N', 'CHEBI:135436', 'EX-A2926', 'Tox21_113702', 'AKOS032960447', 'NCGC00249926-01', '129885-18-3', 'TS-09681', 'CAS-68252-19-7', 'HY-100795', 'CS-0020441', 'NS00114379', 'D08394', 'F20698', '(+,-)-cis-alpha-[3-(2,6-dimethyl-1-piperidinyl)propyl]-alpha-phenyl-2-pyridinemethanol', '2-Pyridinemethanol, alpha-(3-(2,6-dimethyl-1-piperidinyl)propyl)-alpha-phenyl-, cis-(+)-', '2-Pyridinemethanol, alpha-(3-(2,6-dimethyl-1-piperidinyl)propyl)-alpha-phenyl-, cis-(-)-', 'Pirmenol (hydrochloride)', '61477-94-9', 'PIRMENOL', 'Pirmenol (hydrochloride)', '61477-94-9']	338.235814	4.251180000000003	positive	mcedrug	pluskal_fda_drugs_5005_F10_id
ZPAKPRAICRBAOD-UHFFFAOYSA-N	ZPAKPRAICRBAOD	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	fenbufen	"['fenbufen', '36330-85-5', 'Lederfen', 'Cinopal', 'Bufemid', 'Napanol', '4-(4-Biphenylyl)-4-oxobutyric acid', '3-(4-Phenylbenzoyl)propionic acid', '3-(4-Biphenylylcarbonyl)propionic acid', ""4-([1,1'-biphenyl]-4-yl)-4-oxobutanoic acid"", '4-(biphenyl-4-yl)-4-oxobutanoic acid', 'CL-82204', ""gamma-Oxo(1,1'-biphenyl)-4-butanoic acid"", '4-oxo-4-(4-phenylphenyl)butanoic acid', '3-(4-Biphenylcarbonyl)propionic acid', 'CL 82204', '4-(4-biphenyl)-4-oxobutyric acid', '4-biphenyl-4-yl-4-oxobutanoic acid', 'Butyric acid 4-(4-biphenyl)-4-oxo-', 'MLS000069810', 'Propionic acid, 3-(4-biphenylylcarbonyl)-', 'MFCD00056701', 'NSC-757812', 'SMR000059150', 'CL 82,204', 'CHEMBL277522', 'DTXSID9023043', 'CHEBI:31599', '9815R1WR9B', ""[1,1'-Biphenyl]-4-butanoic acid, .gamma.-oxo-"", 'Fenbufen 100 microg/mL in Acetonitrile', 'NCGC00016834-01', 'CAS-36330-85-5', ""4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid"", 'DTXCID703043', 'Fenbufenum', 'Cinopol', 'Fenbufene', 'Fenbufene [INN-French]', 'Fenbufenum [INN-Latin]', 'beta,p-Phenylbenzoylpropionic acid', 'SR-01000721906', 'EINECS 252-979-0', 'BRN 2378560', 'Diphenyl-4-gamma-oxo-gamma-butyric acid', ""(1,1'-BIPHENYL)-4-BUTANOIC ACID, .GAMMA.-OXO-"", 'UNII-9815R1WR9B', 'Fenbufen [USAN:INN:BAN:JAN]', 'Fenbufen,(S)', 'Prestwick_567', '3-(4-Phenyl)benzoyl propionic acid', ""(1,1'-BIPHENYL)-4-BUTANOIC ACID, gamma-OXO-"", 'Fenbufen, 96%', 'Spectrum_001248', 'FENBUFEN [USAN]', 'Opera_ID_464', 'FENBUFEN [INN]', 'FENBUFEN [JAN]', 'FENBUFEN [MI]', 'Prestwick0_000218', 'Prestwick1_000218', 'Prestwick2_000218', 'Prestwick3_000218', 'Spectrum2_001389', 'Spectrum3_001430', 'Spectrum4_000411', 'Spectrum5_001528', 'FENBUFEN [MART.]', 'FENBUFEN [WHO-DD]', 'SCHEMBL25117', 'BSPBio_000235', 'BSPBio_003140', 'Fenbufen, analytical standard', 'KBioGR_000702', 'KBioSS_001728', '3-10-00-03334 (Beilstein Handbook Reference)', 'MLS001074090', 'DivK1c_000025', 'SPECTRUM1501008', 'SPBio_001378', 'SPBio_002156', 'BPBio1_000259', 'Fenbufen (JP17/USAN/INN)', 'FENBUFEN [EP MONOGRAPH]', 'HMS500B07', 'KBio1_000025', 'KBio2_001728', 'KBio2_004296', 'KBio2_006864', 'KBio3_002360', 'NINDS_000025', 'HMS1568L17', 'HMS1921B13', 'HMS2090G14', 'HMS2092B03', 'HMS2095L17', 'HMS2235I24', 'HMS3372M18', 'HMS3712L17', 'HMS3885N06', 'Pharmakon1600-01501008', '4-biphenyl-4-yl-4-oxobutyric acid', 'BCP12106', 'HY-B1138', '.beta.,p-Phenylbenzoylpropionic acid', 'Tox21_110638', 'BDBM50240374', 'CCG-38988', 'NSC757812', 's4526', '4-biphenyl-4-yl-4-oxo-butyric acid', 'AKOS000200430', 'Tox21_110638_1', 'CS-4743', 'DB08981', 'NSC 757812', 'SS-4225', ""3-(4'-biphenylcarbonyl) propanoic acid"", 'IDI1_000025', '3-(4-biphenylylcarbonyl)-propionic acid', 'NCGC00016834-02', 'NCGC00016834-03', 'NCGC00016834-04', 'NCGC00016834-07', 'NCGC00094886-01', 'NCGC00094886-02', 'NCGC00094886-03', 'AC-14459', 'SBI-0051631.P002', 'AB00052195', 'BB 0221124', 'FT-0626394', ""gamma-oxo(1,1''-biphenyl)-4-butanoic acid"", ""gamma-Oxo-(1,1'-biphenyl)-4-butanoic acid"", 'NS00008115', "".gamma.-Oxo(1,1'-biphenyl)-4-butanoic acid"", 'Diphenyl-4-.gamma.-oxo-.gamma.-butyric acid', 'EN300-14196', ""4-([1,1'-biphenyl]-4-yl)-4-oxobutanoicacid"", ""4-[1,1''-biphenyl-4-yl]-4-oxobutanoic acid"", 'D01344', ""4-[1,1'-Biphenyl]-4-yl-4-oxobutanoic acid #"", 'AB00052195-13', 'AB00052195_14', 'Q2304195', 'SR-01000721906-2', 'SR-01000721906-4', 'SR-01000721906-5', 'BRD-K12513978-001-05-0', 'BRD-K12513978-001-16-7', 'Z99599540', 'Fenbufen, European Pharmacopoeia (EP) Reference Standard', 'fenbufen', 'Fenbufen', '36330-85-5']"	254.094294	2.9663700000000013	positive	mcedrug	pluskal_fda_drugs_5005_F10_id
MUXFZBHBYYYLTH-UHFFFAOYSA-N	MUXFZBHBYYYLTH	CC(C(=O)O)c1cc2c(cc1)Sc1ccccc1C(=O)C2	CC(C(=O)O)c1cc2c(cc1)Sc1ccccc1C(=O)C2	zaltoprofen	['zaltoprofen', '74711-43-6', '2-(10-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid', '89482-00-8', 'Soleton', 'Peon', 'CN-100', 'Soreton', 'C17H14O3S', 'Zaltoprofen [INN]', 'CN 100', '2-(10,11-Dihydro-10-oxodibenzo[b,f]thiepin-2-yl)propionic Acid', 'CN100', '10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic acid', 'H8635NG3PY', 'DTXSID0049076', '2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid', 'NCGC00183878-01', 'DTXCID0029002', 'Zaltoprofene', 'Zaltoprofeno', 'Zaltoprofenum', '10,11-dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic acid', '2-(10-Oxo-10,11-dihydrodibenzo-[b,f]thiepin-2-yl)propanoic acid', 'SMR003500719', 'CAS-74711-43-6', 'Zaltoprofen [INN:JAN]', 'EINECS 277-973-5', 'Zaltoprofene [INN-French]', 'Zaltoprofenum [INN-Latin]', 'Zaltoprofeno [INN-Spanish]', 'UNII-H8635NG3PY', 'Zaltoprofen (+-)-', 'Peon (TN)', 'Zaltoprofen sodium salt', 'ZALTOPROFEN [MI]', 'ZALTOPROFEN [JAN]', '(+-)-2-(10,11-Dihydro-10-oxodibenzo(b,f)thiepin-2-yl)propionic acid', 'Zaltoprofen (JP17/INN)', 'ZALTOPROFEN [MART.]', 'ZALTOPROFEN [WHO-DD]', 'MLS004774050', 'MLS006010214', 'SCHEMBL124047', 'AMY421', 'CHEMBL1765291', 'CHEBI:32306', 'MUXFZBHBYYYLTH-UHFFFAOYSA-N', 'GLXC-26617', 'HMS3656J14', 'HMS3744O11', 'HMS3885E03', 'BCP02387', 'HY-B0619', 'Tox21_113634', '10,11-Dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-acetic acid', 'MFCD00864323', 's3008', 'ZC-102', 'AKOS015895991', 'Dibenzo(b,f)thiepin-2-acetic acid, 10,11-dihydro-alpha-methyl-10-oxo-', 'Tox21_113634_1', 'CCG-267450', 'DB06737', 'GS-3949', 'NCGC00263585-01', 'NCGC00263585-04', 'AC-32652', 'FT-0630837', 'FT-0656731', 'NS00037652', 'SW219801-1', 'Z0021', 'D01547', 'AB01565848_02', 'A838204', 'F0001-2421', '2-(6-Oxo-5a,6-dihydrodibenzo[b,f]thiepin-3-yl)propanoic acid', '10,11-Dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-aceticacid', '2-(10,11-dihydro-10-oxodibenzo [b,f] thiepin-2-yl)propionic acid', '2-(10,11-dihydro-10-oxodibenzo[b,f]thiepin-2-yl)-propionic acid', '2-(10-Oxo-10,11-dihydro-dibenzo[b,f]thiepin-2-yl)-propionic acid', '(+-)-10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic acid', '1166864-09-0', '2-{10-oxo-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}propanoic acid', 'zaltoprofen', 'Zaltoprofen', '74711-43-6']	298.066365	3.3845500000000017	positive	mcedrug	pluskal_fda_drugs_5005_F10_id
PTRATZCAGVBFIQ-UHFFFAOYSA-N	PTRATZCAGVBFIQ	Cc1cnc(-c2ncc(C)cc2)cc1	Cc1cnc(-c2ncc(C)cc2)cc1	Abametapir	"['Abametapir', ""5,5'-Dimethyl-2,2'-bipyridine"", '1762-34-1', ""5,5'-Dimethyl-2,2'-dipyridyl"", ""6,6'-Bi-3-picoline"", ""5,5'-Dimethyl-2,2'-bipyridyl"", 'Xeglyze', ""2,2'-BIPYRIDINE, 5,5'-DIMETHYL-"", 'HA-44', '5-methyl-2-(5-methylpyridin-2-yl)pyridine', 'BRN 0123183', 'HA44', ""6,6'-Di-3-picolyl"", ""6,6'-Di-3-picoline"", 'UNII-6UO390AMFB', '6UO390AMFB', 'CHEMBL2205807', ""5,5'-dimethyl-2,2'-bipyridinyl"", 'MFCD01740554', 'Abametapir [USAN:INN]', 'abametapirum', 'Xeglyze(Abametapir)', 'Xeglyze (TN)', 'ABAMETAPIR [MI]', 'ABAMETAPIR [INN]', 'Abametapir (USAN/INN)', 'ABAMETAPIR [USAN]', 'ABAMETAPIR [WHO-DD]', 'SCHEMBL351152', 'YSSJ3184', '2,2 -Bis-(5-methylpyridyl)', 'ABAMETAPIR [ORANGE BOOK]', 'DTXSID00170095', 'CHEBI:192617', 'BDBM50401351', 'LT0042', 's5752', 'AKOS005257775', 'CS-W004546', 'DB11932', 'HY-W004546', 'SB17220', ""5,5'-Dimethyl-2,2'-dipyridyl, 98%"", 'DS-15219', 'SY052805', 'B2138', 'NS00068284', 'D10687', 'D70523', 'EN300-263878', 'W-108621', 'Q27265547', 'Z1255488813', '5,5 inverted exclamation mark -Dimethyl-2,2 inverted exclamation mark -bipyridyl', 'Abametapir', 'Abametapir', '1762-34-1']"	184.100048	2.271	positive	mcedrug	pluskal_fda_drugs_5005_F10_id
XUIIKFGFIJCVMT-LBPRGKRZSA-N	XUIIKFGFIJCVMT	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	L-thyroxine	"['L-thyroxine', 'levothyroxine', '51-48-9', 'thyroxine', 'thyroxin', 'Levothyroxin', 'Tetraiodothyronine', ""3,3',5,5'-Tetraiodo-L-thyronine"", 'Thyratabs', 'Thyreoideum', 'Thyroxinal', 'Thyrax', 'synthroid', 'Thyroxine iodine', 'L-Thyroxin', 'L-T4', ""3,5,3',5'-Tetraiodo-L-thyronine"", 'Thyroxine (l)', '(-)-Thyroxine', 'Levothyroxine sodium', 'levothroid', 'O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine', 't4', 'Levoxyl', ""3,5,3',5'-Tetraiodothyronine"", 'DL-Thyroxin', 'Thryroxine, l-', ""L-3,5,3',5'-Tetraiodothyronine"", 'Thyroxine, L-', 'Thyroxine (VAN)', 'eltroxin', 'Laevothyroxinum', 'Levothyroxinum (acid)', 'Laevothyroxinum (acid)', 'Levothyroxinum', 'Tetramet', 'O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodotyrosine', 'NSC 36397', 'CCRIS 6739', 'Forthyron (TN)', 'HSDB 3108', 'Synthetic levothyroxine', ""3,3',5,5''-Tetraiodo-L-thyronine"", 'Henning', 'CHEBI:18332', ""3,5,3'5'-Tetraiodo-L-thyronine"", 'EINECS 200-101-1', 'UNII-Q51BO43MG4', 'Prestwick_548', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', '4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine', 'BRN 2228515', 'Q51BO43MG4', '3-(4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)alanine', 'beta-((3,5-Diiodo-4-hydroxyphenoxy)-3,5-diiodophenyl)alanine', 'DTXSID8023214', 'O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine', 'L-Thyroxine, free acid', 'NSC-36397', '3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine', 'CHEMBL1624', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid', 'DTXCID603214', 'THX', 'MFCD00002595', 'SK&F 1-6528', 'NCGC00164336-01', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoic acid', 'LT4', 'LEVOTHYROXINE (USP-RS)', 'LEVOTHYROXINE [USP-RS]', 'Levothyroxine;T4', 'Eutirox', 'Forthyron', 'L Thyroxine', '(-)-3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)ALANINE', 'Sodium levothyroxine pentahydrate', 'SMR000059176', 'T44', 'Levothyroxine (BAN)', 'Levothyroxine [INN:BAN]', 'Synthroid (*Sodium salt*)', 'Thyroxine Cord', 'SR-01000759430', 'beta-', '2ceo', 'CAS-51-48-9', 'Thyroxine (I)', 'Spectrum_001076', '1hk1', '1hk2', '1hk3', '1hk4', '1hk5', '1y0x', 'CPD000059176', 'SpecPlus_000871', 'THYROXINE [MI]', 'Prestwick0_000403', 'Prestwick1_000403', 'Prestwick2_000403', 'Prestwick3_000403', 'Spectrum2_000573', 'Spectrum3_000611', 'Spectrum4_000128', 'Spectrum5_001500', 'bmse000923', 'Epitope ID:123889', 'T-3850', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid', 'LEVOTHYROXINE [HSDB]', 'BIDD:PXR0161', 'Levothroid (*Sodium salt*)', 'SCHEMBL23098', 'BSPBio_000326', 'BSPBio_002142', 'KBioGR_000516', 'KBioSS_001556', 'LEVOTHYROXINE [VANDF]', 'MLS000028647', 'MLS002548901', 'DivK1c_006967', 'SPECTRUM1500774', 'SPBio_000386', 'SPBio_002265', 'LEVOTHYROXINE [WHO-DD]', 'BPBio1_000360', 'GTPL2635', 'O-(4-Hydroxy-3,5-diiodophenyl) 3,5-diiodo-L-tyrosine', 'KBio1_001911', 'KBio2_001556', 'KBio2_004124', 'KBio2_006692', 'KBio3_001642', 'HMS1569A08', 'HMS1921I06', 'HMS2090P18', 'HMS2092K12', 'HMS2096A08', 'HMS2233J18', 'HMS3259M11', 'HMS3713A08', 'L-Thyroxine, >=98% (HPLC)', 'Pharmakon1600-01500774', 'Tox21_112101', 'Tox21_302156', 'BDBM50301375', 'CCG-38738', 'NSC757434', 's2599', 'AKOS015905129', 'Tox21_112101_1', 'AC-7504', 'AM83594', 'CS-1819', 'DB00451', 'NC00485', 'NSC-757434', 'SDCCGMLS-0066571.P001', '2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propanoic acid', ""3,3'',5,5''-tetraiodo-L-thyronine"", ""3,5,3'',5''-tetraiodo-L-thyronine"", 'NCGC00094852-03', 'NCGC00164336-02', 'NCGC00164336-03', 'NCGC00164336-04', 'NCGC00164336-05', 'NCGC00164336-06', 'NCGC00255368-01', 'AC-10465', 'AS-81045', 'HY-18341', 'SBI-0051608.P002', 'NS00067050', 'SW196731-3', 'C01829', 'D08125', 'D78141', 'EN300-708765', 'AB00052176-08', 'AB00052176_09', 'AB00052176_10', 'Q773449', 'SR-05000001567', 'LIOTHYRONINE SODIUM IMPURITY A [EP IMPURITY]', 'SR-01000759430-2', 'SR-05000001567-1', 'BRD-K30685142-001-05-5', 'BRD-K30685142-001-08-9', 'Thyroxine (T4), IRMM(R) certified Reference Material', 'L-Thyroxine, powder, BioReagent, suitable for cell culture', 'L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', 'Thyroxine (100% pure T4 reference standard (free of T3))', 'Levothyroxine, United States Pharmacopeia (USP) Reference Standard', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3, 5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoicacid', 'Levothyroxine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Thyroxine (sodium)', '55-03-8', 'L-thyroxine', 'L-Thyroxine (sodium)', '55-03-8']"	776.6867	3.115360000000001	both	mcedrug	pluskal_fda_drugs_5005_F10_id
XUIIKFGFIJCVMT-LBPRGKRZSA-N	XUIIKFGFIJCVMT	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	L-thyroxine	"['L-thyroxine', 'levothyroxine', '51-48-9', 'thyroxine', 'thyroxin', 'Levothyroxin', 'Tetraiodothyronine', ""3,3',5,5'-Tetraiodo-L-thyronine"", 'Thyratabs', 'Thyreoideum', 'Thyroxinal', 'Thyrax', 'synthroid', 'Thyroxine iodine', 'L-Thyroxin', 'L-T4', ""3,5,3',5'-Tetraiodo-L-thyronine"", 'Thyroxine (l)', '(-)-Thyroxine', 'Levothyroxine sodium', 'levothroid', 'O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine', 't4', 'Levoxyl', ""3,5,3',5'-Tetraiodothyronine"", 'DL-Thyroxin', 'Thryroxine, l-', ""L-3,5,3',5'-Tetraiodothyronine"", 'Thyroxine, L-', 'Thyroxine (VAN)', 'eltroxin', 'Laevothyroxinum', 'Levothyroxinum (acid)', 'Laevothyroxinum (acid)', 'Levothyroxinum', 'Tetramet', 'O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodotyrosine', 'NSC 36397', 'CCRIS 6739', 'Forthyron (TN)', 'HSDB 3108', 'Synthetic levothyroxine', ""3,3',5,5''-Tetraiodo-L-thyronine"", 'Henning', 'CHEBI:18332', ""3,5,3'5'-Tetraiodo-L-thyronine"", 'EINECS 200-101-1', 'UNII-Q51BO43MG4', 'Prestwick_548', 'L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', '4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine', 'BRN 2228515', 'Q51BO43MG4', '3-(4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)alanine', 'beta-((3,5-Diiodo-4-hydroxyphenoxy)-3,5-diiodophenyl)alanine', 'DTXSID8023214', 'O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine', 'L-Thyroxine, free acid', 'NSC-36397', '3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine', 'CHEMBL1624', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid', 'DTXCID603214', 'THX', 'MFCD00002595', 'SK&F 1-6528', 'NCGC00164336-01', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoic acid', 'LT4', 'LEVOTHYROXINE (USP-RS)', 'LEVOTHYROXINE [USP-RS]', 'Levothyroxine;T4', 'Eutirox', 'Forthyron', 'L Thyroxine', '(-)-3-(4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)ALANINE', 'Sodium levothyroxine pentahydrate', 'SMR000059176', 'T44', 'Levothyroxine (BAN)', 'Levothyroxine [INN:BAN]', 'Synthroid (*Sodium salt*)', 'Thyroxine Cord', 'SR-01000759430', 'beta-', '2ceo', 'CAS-51-48-9', 'Thyroxine (I)', 'Spectrum_001076', '1hk1', '1hk2', '1hk3', '1hk4', '1hk5', '1y0x', 'CPD000059176', 'SpecPlus_000871', 'THYROXINE [MI]', 'Prestwick0_000403', 'Prestwick1_000403', 'Prestwick2_000403', 'Prestwick3_000403', 'Spectrum2_000573', 'Spectrum3_000611', 'Spectrum4_000128', 'Spectrum5_001500', 'bmse000923', 'Epitope ID:123889', 'T-3850', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid', 'LEVOTHYROXINE [HSDB]', 'BIDD:PXR0161', 'Levothroid (*Sodium salt*)', 'SCHEMBL23098', 'BSPBio_000326', 'BSPBio_002142', 'KBioGR_000516', 'KBioSS_001556', 'LEVOTHYROXINE [VANDF]', 'MLS000028647', 'MLS002548901', 'DivK1c_006967', 'SPECTRUM1500774', 'SPBio_000386', 'SPBio_002265', 'LEVOTHYROXINE [WHO-DD]', 'BPBio1_000360', 'GTPL2635', 'O-(4-Hydroxy-3,5-diiodophenyl) 3,5-diiodo-L-tyrosine', 'KBio1_001911', 'KBio2_001556', 'KBio2_004124', 'KBio2_006692', 'KBio3_001642', 'HMS1569A08', 'HMS1921I06', 'HMS2090P18', 'HMS2092K12', 'HMS2096A08', 'HMS2233J18', 'HMS3259M11', 'HMS3713A08', 'L-Thyroxine, >=98% (HPLC)', 'Pharmakon1600-01500774', 'Tox21_112101', 'Tox21_302156', 'BDBM50301375', 'CCG-38738', 'NSC757434', 's2599', 'AKOS015905129', 'Tox21_112101_1', 'AC-7504', 'AM83594', 'CS-1819', 'DB00451', 'NC00485', 'NSC-757434', 'SDCCGMLS-0066571.P001', '2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propanoic acid', ""3,3'',5,5''-tetraiodo-L-thyronine"", ""3,5,3'',5''-tetraiodo-L-thyronine"", 'NCGC00094852-03', 'NCGC00164336-02', 'NCGC00164336-03', 'NCGC00164336-04', 'NCGC00164336-05', 'NCGC00164336-06', 'NCGC00255368-01', 'AC-10465', 'AS-81045', 'HY-18341', 'SBI-0051608.P002', 'NS00067050', 'SW196731-3', 'C01829', 'D08125', 'D78141', 'EN300-708765', 'AB00052176-08', 'AB00052176_09', 'AB00052176_10', 'Q773449', 'SR-05000001567', 'LIOTHYRONINE SODIUM IMPURITY A [EP IMPURITY]', 'SR-01000759430-2', 'SR-05000001567-1', 'BRD-K30685142-001-05-5', 'BRD-K30685142-001-08-9', 'Thyroxine (T4), IRMM(R) certified Reference Material', 'L-Thyroxine, powder, BioReagent, suitable for cell culture', 'L-Tyrosine,O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-', 'Thyroxine (100% pure T4 reference standard (free of T3))', 'Levothyroxine, United States Pharmacopeia (USP) Reference Standard', '(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3, 5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoicacid', 'Levothyroxine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-thyroxine', 'L-Thyroxine', '51-48-9']"	776.6867	3.115360000000001	both	mcedrug	pluskal_fda_drugs_5005_F11_id
ICMGLRUYEQNHPF-UHFFFAOYSA-N	ICMGLRUYEQNHPF	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	urapidil	['urapidil', '34661-75-1', 'Ebrantil', 'Eupressyl', 'Mediatensyl', 'Uraprene', '6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil', 'NSC 310405', 'B-66256', '6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione', 'NSC-310405', 'A78GF17HJS', '6-(3-(4-(o-Methoxyphenyl)-1-piperazinyl)propylamino)-1,3-dimethyluracil', 'MLS003115907', 'DTXSID9021425', 'NCGC00016066-07', 'Ebrantil (TN)', '6-((3-(4-(o-Methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyluracil', '2,4(1H,3H)-Pyrimidinedione, 6-((3-(4-(2-methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyl-', '6-((3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', '6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'Urapidilum', 'Urapidilum [INN-Latin]', '6-[[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil', '6-[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propylamino]-1,3-dimethyluracil', '2,4(1H,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-', '6-((3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'EINECS 252-130-4', 'CAS-64887-14-5', 'UNII-A78GF17HJS', 'Urapidil [INN:BAN:JAN]', 'BRN 0725782', 'Urapidil,(S)', 'Spectrum_001360', 'Tocris-1772', 'SpecPlus_000683', 'Lopac-U-100', 'URAPIDIL [INN]', 'URAPIDIL [JAN]', 'URAPIDIL [MI]', 'Prestwick0_000905', 'Prestwick1_000905', 'Prestwick2_000905', 'Prestwick3_000905', 'Spectrum2_001172', 'Spectrum3_001557', 'Spectrum4_000233', 'Spectrum5_001611', 'Urapidil (JP17/INN)', 'URAPIDIL [MART.]', 'URAPIDIL [WHO-DD]', '2,4(1H,3H)-dione', 'Lopac0_001265', 'SCHEMBL48992', 'BSPBio_000750', 'BSPBio_003034', 'KBioGR_000925', 'KBioSS_001840', '5-25-15-00402 (Beilstein Handbook Reference)', 'DivK1c_006779', 'SPECTRUM1503100', 'SPBio_001183', 'SPBio_002949', 'BPBio1_000826', 'CHEMBL279229', 'DTXCID501425', 'CHEBI:32278', 'KBio1_001723', 'KBio2_001840', 'KBio2_004408', 'KBio2_006976', 'KBio3_002534', 'BCPP000025', 'HMS1922E11', 'BCP02494', 'HY-B0716', 'Tox21_110298', 'BDBM50237617', 'CCG-40329', 'MFCD00133908', 'NSC310405', 's5965', 'propylamino)-1,3-dimethylpyrimidine-', 'AKOS015896920', 'AC-8246', 'DB12661', 'KS-5208', 'SDCCGSBI-0051232.P004', 'URACIL, 1,3-DIMETHYL-6-(3-(4-(o-METHOXYPHENYL)-1-PIPERAZINYL)PROPPYLAMINO)-', 'NCGC00016066-01', 'NCGC00016066-02', 'NCGC00016066-03', 'NCGC00016066-04', 'NCGC00016066-05', 'NCGC00016066-06', 'NCGC00016066-08', 'NCGC00016066-09', 'NCGC00016066-10', 'NCGC00016066-11', 'NCGC00016066-16', 'NCGC00016066-22', 'NCGC00025290-01', 'NCGC00025290-02', 'NCGC00025290-03', 'NCGC00025290-04', 'NCGC00025290-05', 'NCGC00178336-01', 'NCGC00178336-02', '1,3-dimethyl-6-[(3-{4-[2-(methyloxy)phenyl]piperazin-1-yl}propyl)amino]pyrimidine-2,4(1H,3H)-dione', 'SMR001831470', 'BCP0726000257', 'SBI-0051232.P003', 'CAS-34661-75-1', 'AB00514699', 'CS-0009600', 'NS00009232', 'U0085', '6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)', 'D01333', 'F15008', 'AB00053328_10', 'AB00053328_11', 'A822334', 'L005359', 'Q418922', 'W-106718', 'BRD-K73196317-001-02-7', 'BRD-K73196317-003-03-1', 'BRD-K73196317-003-07-2', '6-[3-[4-(2-Methoxyphenyl)piperazinyl]propylamino]-1,3-dimethyluracil', 'Uracil,3-dimethyl-6-[3-[4-(o-methoxyphenyl)-1-piperazinyl]proppylamino]-', 'Uracil, 1,3-dimethyl-6-(3-(4-(o-methoxyphenyl)-1-piperazinyl)propylamino)-', '2,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-', '6-((3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione #', '6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propylamino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', '6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-pyrimidine-2,4-dione;Urapidil', 'Ebrantil, 6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]- amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'Urapidil (hydrochloride)', '64887-14-5', 'urapidil', 'Urapidil (hydrochloride)', '64887-14-5']	387.22704	1.2929499999999998	both	mcedrug	pluskal_fda_drugs_5005_F11_id
GZKLJWGUPQBVJQ-UHFFFAOYSA-N	GZKLJWGUPQBVJQ	O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2cc(Cl)cc3)CC1	O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2cc(Cl)cc3)CC1	SERTINDOLE	"['SERTINDOLE', '106516-24-9', 'SerLect', 'Serdolect', 'Sertindol', 'Lu 23-174', 'Sertindolum', 'Sertindol [INN-Spanish]', 'Sertindolum [INN-Latin]', 'zerdol', 'Lu-23-174', '1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one', '1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one', 'GVV4Z879SP', 'CHEMBL12713', 'CHEBI:9122', 'DTXSID6048967', 'MFCD00867749', '1-(2-(4-(5-Chloro-1-(4-fluorophenyl)-1H-indol-3-yl)piperidin-1-yl)ethyl)imidazolidin-2-one', '1-(2-(4-(5-Chloro-1-(p-fluorophenyl)indol-3-yl)piperidino)ethyl)-2-imidazolidinone', '1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one', 'NCGC00181782-01', 'NCGC00181782-02', '1-[2-[4-[5-chloro-1-(4-fluorophenyl)-1h-indol-3-yl]-1-piperidinyl]ethyl]-2-imidazolidinone', '2-Imidazolidinone, 1-(2-(4-(5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl)-1-piperidinyl)ethyl)-', 'DTXCID3028893', '1-(2-{4-[5-Chloro-1-(p-fluorophenyl)indol-3-yl]piperidino}ethyl)-2-imidazolidinone', '2-Imidazolidinone, 1-[2-[4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]-1-piperidinyl]ethyl]-', 'SerLect (TN)', 'CAS-106516-24-9', 'Sertindole (USAN/INN)', 'UNII-GVV4Z879SP', 'Sertindole [USAN:INN:BAN]', '1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]-1-piperidinyl}ethyl)-2-imidazolidinone', '1-(2-(4-(5-Chloro-1-(4-fluorophenyl)-1H-indole-3-yl)-1-piperidinyl)ethyl)-2-imidazolidinone', 'PS35 - Sertindole', 'SERTINDOLE [MI]', 'SERTINDOLE [INN]', 'SERTINDOLE [USAN]', 'SERTINDOLE [VANDF]', 'GTPL98', 'S-1991', 'SERTINDOLE [MART.]', 'SERTINDOLE [WHO-DD]', 'MLS003899237', 'SCHEMBL112092', 'EX-A883', 'HMS3713P22', 'BCP27121', 'Sertindole, >=97.5% (HPLC)', 'Tox21_113408', 'Tox21_113421', 'BDBM50001786', 'PDSP1_001561', 'PDSP2_001545', 'AKOS015962616', 'Tox21_113421_1', 'CCG-220640', 'DB06144', '5-chloro-1-(4-fluorophenyl)-3-[1-[2-(2-imidazolidinon-1-yl)ethyl]-4-piperidyl]-1H-indole', 'NCGC00181782-03', 'AC-32937', 'AS-56243', 'HY-14543', 'SMR002204118', 'NS00005623', 'S0942', 'C07567', 'D00561', 'EN300-19767761', 'L001396', 'Q418050', 'SR-01000872708', 'J-001604', 'SR-01000872708-1', ""5-Chloro-1-(4'-fluorophenyl)-3-(1-(2-(2imidazolidinon-1-yl)ethyl)-4-piperidyl)-1H-indole"", ""5-Chloro-1-(4'-fluorophenyl)-3-(1-(2-imidazolidinon-1-ylethyl)-4-piperidyl)-1H-indole"", '1-(2-{4-[5-CHLORO-1-(4-FLUORO-PHENYL)-1H-INDOL-3-YL]-PIPERIDIN-1-YL}-ETHYL)-IMIDAZOLIDIN-2-ONE', 'SERTINDOLE', 'Sertindole', '106516-24-9']"	440.177917	3.9544600000000014	positive	mcedrug	pluskal_fda_drugs_5005_F11_id
KJADKKWYZYXHBB-XBWDGYHZSA-N	KJADKKWYZYXHBB	CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1	CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1	topiramate	"['topiramate', '97240-79-4', 'Topamax', 'Epitomax', 'Topamax Sprinkle', 'Topina', 'Tipiramate', 'Topiramatum', 'Topimax', 'Topomax', 'McN-4853', 'Tipiramato', 'Topiramato', 'Epitoma', 'Topamac', 'McN 4853', 'Topiramatum [INN-Latin]', 'topiramatum [Latin]', 'RWJ-17021', 'RWJ-17021-000', 'Topiramato [INN-Spanish]', 'Sincronil', 'Topiragen', 'Qudexy', 'Topax', 'Trokendi XR', 'Qudexy XR', '(-)-topiramate', 'USL-255', '2,3:4,5-Bis-O-(1-methylethylidene)-beta-D-fructopyranose sulfamate', 'EPRONTIA', '2,3:4,5-Di-O-isopropylidene-beta-D-fructopyranose sulfamate', 'USL255', 'UNII-0H73WJJ391', 'BRN 5988957', 'DTXSID8023688', 'CHEBI:63631', 'HSDB 7531', 'USL 255', '0H73WJJ391', 'MFCD00865320', 'RWJ 17021', ""[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate"", 'DTXCID103688', ""((3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methyl sulfamate"", 'Tipiramate [French]', 'QSYMIA COMPONENT TOPIRAMATE', 'Tipiramato [Spanish]', 'Topiramate [USAN:USP:INN:BAN]', 'beta-D-Fructopyranose, 2,3:4,5-bis-O-(1-methylethylidene)-, sulfamate', 'TOPIRAMATE COMPONENT OF QSYMIA', 'Topiramatum (Latin)', 'NSC 759251', 'TPM', 'Topiramatum (INN-Latin)', 'topiramate tablet', 'Topiramato (INN-Spanish)', 'TOPIRAMATE (MART.)', 'TOPIRAMATE [MART.]', 'C12H21NO8S', 'TOPIRAMATE (USP-RS)', 'TOPIRAMATE [USP-RS]', ""((3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl)methyl sulfamate"", '2,3:4,5-Di-O-isopropylidene-b-D-fructopyranose sulfamate', 'TOPIRAMATE (EP MONOGRAPH)', 'TOPIRAMATE (USP IMPURITY)', 'TOPIRAMATE [EP MONOGRAPH]', 'TOPIRAMATE [USP IMPURITY]', 'TOPIRAMATE (USP MONOGRAPH)', 'TOPIRAMATE [USP MONOGRAPH]', 'Topiramate (USAN:USP:INN:BAN)', '[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate', 'SMR000466325', 'Topiramate (TPM)', 'TOR', 'Topamax (TN)', 'CAS-97240-79-4', 'McN 4853;RWJ 17021', 'Sulfamate 7', '3hku', '3lxe', 'NCGC00095181-01', 'Topiramate- Bio-X', 'Trokendi xr (TN)', 'QUDEXYXR', 'KS-1122', 'TOPIRAMATE [MI]', 'TOPIRAMATE [INN]', 'TOPIRAMATE [JAN]', 'Spectrum2_001128', 'TOPIRAMATE [HSDB]', 'TOPIRAMATE [INCI]', 'TOPIRAMATE [USAN]', '2,3-4,5-bis-O-(1-methylethylidene)-beta-D-fructopyranose sulfamate', '2,3:4,5-Bis-O-(1-methylethylidene)-36-D-fructo-pyranose sulfamate', 'TOPIRAMATE [VANDF]', 'CBChromo1_000352', 'TOPIRAMATE [WHO-DD]', 'BIDD:PXR0127', 'SCHEMBL34631', 'BSPBio_002306', 'Topiramate (JAN/USP/INN)', 'Eprontia (liquid formulation)', 'MLS000759431', 'MLS001424070', 'BIDD:GT0854', 'SPECTRUM1505801', 'SPBio_000995', 'CHEMBL220492', 'GTPL6849', 'TOPIRAMATE [ORANGE BOOK]', 'BDBM10887', 'N03AX11', 'HMS1922H06', 'HMS2051L09', 'HMS2093D20', 'HMS2232H21', 'HMS3414C15', 'HMS3678C15', 'HMS3715I12', 'HMS3884C17', 'Pharmakon1600-01505801', ""[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate (non-preferred name)"", 'HY-B0122', 'Topiramate, 1mg/ml in Acetonitrile', 'Tox21_111472', 'Tox21_302401', 'HB0618', 'NSC759251', 's1438', '.beta.-D-Fructopyranose, 2,3:4,5-bis-O-(1-methylethylidene)-, sulfamate', 'AKOS000424547', 'Topiramate 1.0 mg/ml in Acetonitrile', 'Topiramate, >=98% (HPLC), solid', 'Tox21_111472_1', 'CCG-100940', 'CS-1885', 'DB00273', 'NC00190', 'NSC-759251', 'NCGC00178714-01', 'NCGC00178714-04', 'NCGC00178714-18', 'NCGC00255221-01', 'BT167048', 'SBI-0206907.P001', 'NS00010259', 'SW197570-3', 'C07502', 'D00537', 'EN300-118319', 'F20536', 'AB00639961-06', 'AB00639961-08', 'AB00639961_09', 'AB00639961_10', 'A900173', 'Q221174', 'SR-01000759409', 'W-60376', 'Q-201845', 'SR-01000759409-4', 'Z1511495258', 'Topiramate, United States Pharmacopeia (USP) Reference Standard', '2,3:4,5-Bis-O-(1-methylethylidene)-?-D-fructopyranose sulfamate', '2,3:4,5-DI-O-ISOPROPYLIDENE-.BETA.-D-FRUCTOPYRANOSE SULFAMATE', 'Topiramate, Pharmaceutical Secondary Standard; Certified Reference Material', '.beta.-D-Fructopyranose, 2,3:4,5-bis-O-(1-methylethylidene)-, 1-sulfamate', '[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0,2,6]dodecan-6-yl]methyl sulfamate', '[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate', ""[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydrodi[1,3]dioxolo[4,5-a:5',3'-d]pyran-3a-yl]methyl sulfamate"", '2,3:4,5-bis-O-(1-methylethylidene)-beta-D-fructopyranose 1-sulfamate;2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose sulfamate; Topamax; Tracrium;  Toiramate:', 'topiramate', 'Topiramate', '97240-79-4']"	339.098788	-0.3953999999999982	both	mcedrug	pluskal_fda_drugs_5005_F11_id
FRPZMMHWLSIFAZ-UHFFFAOYSA-N	FRPZMMHWLSIFAZ	C=CCCCCCCCCC(=O)O	C=CCCCCCCCCC(=O)O	undecylenic acid	['undecylenic acid', '10-UNDECENOIC ACID', 'Undec-10-enoic acid', '112-38-9', 'Undecenoic acid', '10-Hendecenoic acid', 'Desenex', 'Renselin', 'Sevinon', 'Declid', '10-Undecylenic acid', '9-Undecylenic acid', 'Undecyl-10-enic acid', 'FEMA No. 3247', 'undecylenate', 'Kyselina undecylenova', 'Caswell No. 901', 'UNDECEN-10-ACID-1', 'Undecenoic acid, omega-', 'Undecylenic acid [JAN]', 'Hendecenoic acid, omega-', 'omega-undecenoic acid', 'NSC 2013', 'omega-hendecenoic acid', '10-Henedecenoic acid', 'CHEBI:35045', 'undecelinic acid', '10-Hendecenoic', '10-Undecensaeure', 'NSC-2013', 'EINECS 203-965-8', 'n-Undecylenic acid', 'UNII-K3D86KJ24N', 'Undecen-10-saeure', 'Cruex', 'EPA Pesticide Chemical Code 085501', 'BRN 1762631', 'K3D86KJ24N', 'Cruex (TN)', 'Kyselina 9-decen-1-karboxylova', 'acide 10-undecylique', 'acido 10-undecenoico', '1333-28-4', 'DTXSID8035001', 'acide 10-undecanoique', 'AI3-02065', 'NSC2013', 'MFCD00004442', 'Undecylenic acid (JAN/USP)', 'Undecylenic acid [USP:JAN]', 'DTXCID6015001', 'EC 203-965-8', '4-02-00-01612 (Beilstein Handbook Reference)', 'Undesine', 'C11:1n-1', 'NCGC00159425-02', 'NCGC00159425-04', 'Undecylenic acid (USP:JAN)', 'UNDECYLENIC ACID (II)', 'UNDECYLENIC ACID [II]', 'UNDECENOIC ACID (MART.)', 'UNDECENOIC ACID [MART.]', 'Undecenoicacid', 'UNDECYLENIC ACID (USP-RS)', 'UNDECYLENIC ACID [USP-RS]', 'UNDECYLENIC ACID (EP MONOGRAPH)', 'UNDECYLENIC ACID [EP MONOGRAPH]', 'UNDECYLENIC ACID (USP MONOGRAPH)', 'UNDECYLENIC ACID [USP MONOGRAPH]', '96451-28-4', 'CAS-112-38-9', 'Kyselina undecylenova [Czech]', '10-Undecenoic acid, 98%', 'Kyselina 9-decen-1-karboxylova [Czech]', 'Desinex', 'Micocilen', 'Tobcharm', 'HongocuraM', 'HongocuraS', 'Antifungal Pen', 'undecylenic-acid', 'Remedy Nails', 'Anti-Fungal Pen', 'Rite Aid Fungal', 'Undecylenenic acid', 'MicocilenAntifungal', 'Topcare Antifungal', 'Antifungal Solution', 'Diabetic Antifungal', 'Anti-Fungal Liquid', 'Fungicure LiquidGel', '10-Undecenic acid', 'Antifungal Nail Pen', 'EINECS 215-583-9', 'EmoniNail Antifungal', 'Hongocura Pinceladas', 'n-UNDECYLENIC ACID (10-1)', 'Zinc Undecylenate (undecylenic acid)', 'Anti-Fungal PenCVS', '10-undeceneoic acid', 'Flexitol Anti Fungal', 'TERPENICOL', 'Zeta Clear Antifungal', 'NU CALMAR', 'HC Max Hongo CuraMS', 'Undecylenic Acid Liquid', 'Undecylenic acid, USAN', 'FungicureMaximum Strength', 'Premier Value Antifungal', 'FUNGWAY Fungus Clearing', 'Anti-Fungal Nail Solution', 'Good Neighbor Anti-Fungal', 'Tineacide Physician Formula', 'Fiore Rx Antifungal ProPen', 'Sally HansenNo More Fungus', 'Hongo KillerNail and Fungus', 'NCIOpen2_002642', 'UNDECYLENATE [VANDF]', 'WLN: QV9U1', 'Direct Naturals Fungus Clear', 'SCHEMBL17827', 'UNDECYLENIC ACID [MI]', 'Pinceladas Para Hongos Navarro', 'Maximum Strength Antifungal Pen', 'Diabetic Antifungal Professional', 'UNDECYLENIC ACID [INCI]', 'CHEMBL1276010', 'Myco Nail A Antifungal Solution', 'UNDECYLENIC ACID [VANDF]', 'FEMA 3247', 'Undecylenic acid, >=95%, FG', 'Undecylenic acid, >=96%, FG', 'TopCare AntifungalMaximum Strength', 'UNDECYLENIC ACID [WHO-DD]', 'HMS2093L21', 'Pharmakon1600-01505468', 'Fungicure Anti-Fungal Liquid 25%', 'Human Science Antifungal Foot Care', '10-UNDECENOIC ACID [FHFI]', 'HY-B0914', 'PURESKIN FUNGAL NAIL RENEWAL', 'Tox21_111657', 'Tox21_300383', 'BDBM50248304', 'Fungi Nail Toe and Foot Anti-Fungal', 'LMFA01030036', 'NSC759153', 'Pinceladas Goyescas OriginalFungicide', 's9452', 'Dermaced Maximum Strength Anti-Fungal', 'FUNGINIX ANTI-FUNGAL TREATMENT', 'maximum strengthantifungal nail liquid', 'AKOS009031595', 'Tox21_111657_1', 'CCG-213461', 'DB11117', 'ELON Dual Defense Anti Fungal Formula', 'NSC-759153', 'PB48616', 'Undecylenic acid; Undec-10-enoic acid', '10-Undecenoic acid, analytical standard', 'Premier Value AntifungalMaximum Strength', 'Botanimedix OnychoRX Antifungal Nail Gel', 'ETERNAL SPIRIT BEAUTY FUNGI FRESH', 'NCGC00159425-03', 'NCGC00159425-05', 'NCGC00159425-09', 'NCGC00254296-01', 'Undecylenic acid, natural, >=97%, FG', 'FLUSH Maximum Strength Antifungal formula', 'NCI60_001670', 'SBI-0206806.P001', 'SBI-0206806.P002', 'CVS Maximum Strength Anti-Fungal Pen 25%', 'Maximum Strength Antifungal Liquid Solution', 'Nutra Nail FUNGI FREE Antifungal Treatment', 'CVS PharmacyAnti-fungal Pen Maximum Strength', 'NS00009009', 'U0007', 'EN300-20666', 'Fiore Rx Coral Sorbet Antifungal Nail Polish', 'Pinceladas Goyescas OriginalBrush on Fungicide', '10-Undecenoic acid, purum, >=97.0% (GC)', 'D02159', 'P19683', 'AB00630892_02', 'CVS MAXIMUM STRENGTH ANTI FUNGAL PEN 25', 'Fiore Rx CranApple Crush Antifungal Nail Polish', 'Fiore Rx Pixie Dust Pink Antifungal Nail Polish', 'Fiore Rx Antifungal Nail Lacquer Red Velvet Cake', 'Fiore Rx Rock Candy Clear Antifungal Nail Lacquer', 'Q420346', 'SR-05000002050', '10-Undecenoic acid, Vetec(TM) reagent grade, 98%', 'Fiore Rx Almond Milk Matte Antifungal Nail Lacquer', 'Fiore Rx Eggplant My Garden Antifungal Nail Polish', 'Fiore Rx Pink Peppermint Pie Antifungal Nail Polish', 'RIte AidMaximum Strength Foot Care Anti-fungal Pen', 'SR-05000002050-1', 'W-200840', 'F0001-0258', 'Z104479700', 'CVS PharmacyMaximum Strength Antifungal Liquid with Aloe and Vitamin E', 'Undecylenic acid, United States Pharmacopeia (USP) Reference Standard', '10-Undecenoic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, 98-100.5%', 'InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13', '10-Undecenoic acid (zinc salt)', '557-08-4', 'undecylenic acid', '10-Undecenoic acid (zinc salt)', '557-08-4']	184.14633	3.377800000000001	missing	mcedrug	pluskal_fda_drugs_5005_F11_id
KSCFJBIXMNOVSH-UHFFFAOYSA-N	KSCFJBIXMNOVSH	Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O	Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O	dyphylline	['dyphylline', 'Diprophylline', '479-18-5', '7-(2,3-Dihydroxypropyl)theophylline', 'Lufyllin', 'Neothylline', 'Diprophyllin', 'Glyphylline', 'Protheophylline', 'Aristophyllin', 'Corphyllin', 'Diprofillin', 'Diprofilline', 'Dipropylline', 'Glyphyllin', 'Neophyllin', 'Neutrafillina', 'Neutraphyllin', 'Neutraphylline', 'Neutroxantina', 'Propyphyllin', 'Synthophylline', 'Hidroxiteofillina', 'Astrophyllin', 'Neostenovasan', 'Silbephyllin', 'Silbephylline', 'Asthmolysin', 'Coronarin', 'Glyfyllin', 'Hiphyllin', 'Hyphylline', 'Liactemin', 'Neotilina', 'Neutrafil', 'Purifilin', 'Solufilin', 'Solufyllin', 'Soluphyllin', 'Thefylan', 'Circain', 'Coronal', 'Droxine', 'Dyflex', 'Neophyl', 'Neufil', 'Tefilan', 'Teofen', 'Dilor', 'Theal', 'Neo-Vasophylline', 'COR-theophylline', 'AFI-Phyllin', 'Astmamasit', 'Diprofilina', 'Diprophyllinum', 'Glyphyllinum', 'Isophyllen', 'Circair', 'Dihydroxypropyl theophylline', 'Tesfen', 'Theal ampules', 'Neophyllin M', 'Dihydroxypropyl theopylin', 'Diprofillina', '(1,2-Dihydroxy-3-propyl)thiophyllin', 'Dilor-400', '7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine', 'Dyphilline', 'Iphyllin', '7-(2,3-Dioxypropyl)theophylline', '7-(beta,gamma-Dihydroxypropyl)theophylline', '(+-)-dyphylline', 'Dyphylline (USP)', '1,3-Dimethyl-7-(2,3-dihydroxypropyl)xanthine', 'Diprofilina [INN-Spanish]', '7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione', 'Diprophyllinum [INN-Latin]', '(+-)-diprophylline', 'HSDB 3322', '(+-)-7-(2,3-Dihydroxypropyl)theophylline', 'EINECS 207-526-1', 'MFCD00005759', 'NSC 14305', 'NSC-14305', '7-(2,3-Dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', '7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione', 'Dyphylline [USP]', '7-[2,3-Dihydroxypropyl]-theophylline', '1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-', 'UNII-263T0E9RR9', 'BRN 0284563', 'CHEBI:4728', 'Diprophylline [INN]', 'DTXSID6022975', 'Theophylline, 7-(2,3-dihydroxypropyl)-', '263T0E9RR9', '7-(2,3-Dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', '1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl', 'MLS000069403', 'DTXCID102975', '(+/-)-7-(2,3-dihydroxypropyl)theophylline', '5-26-14-00070 (Beilstein Handbook Reference)', 'NSC14305', '7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'Diphyllin (VAN)', 'SMR000059068', 'Diprofillina [DCIT]', '7-(2,3-dimethylxanthine', 'Diprofilina (INN-Spanish)', 'Dihydroxypropyltheophylline', 'Diprophyllinum (INN-Latin)', 'DYPHYLLINE (USP-RS)', 'DYPHYLLINE [USP-RS]', '1,3-dihydroxypropyl)xanthine', 'DIPROPHYLLINE (MART.)', 'DIPROPHYLLINE [MART.]', 'Theophylline,3-dihydroxypropyl)-', 'DYPHYLLINE (USP MONOGRAPH)', 'DYPHYLLINE [USP MONOGRAPH]', 'DIPROPHYLLINE (EP MONOGRAPH)', 'DIPROPHYLLINE [EP MONOGRAPH]', 'Dihydroxypropyl theopylin (german)', '7-(2,3-dihydroxypropyl)-theophylline', '1H-PURINE-2,6-DIONE, 7-(2,3-DIHYDROXYPROPYL)-3,7-DIHYDRO-1,3-DIMETHYL-, (+/-)-', 'Lufyllin (TN)', '7-(.beta.,.gamma.-Dihydroxypropyl)theophylline', 'WLN: T56 BN DN FNVNVJ B1YQ1Q F1 H1', 'SR-01000002972', 'Diprophylline (JAN/INN)', 'dyphyllyne', '1H-Purine-2, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-', 'NCGC00016455-01', 'Diprophylline,(S)', 'CAS-479-18-5', 'Prestwick_465', 'Dyphylline (Dilor)', 'DIPROPHYLLINEE', 'NEOSTENORASAN', 'PROPYLPHYLLIN', '(+/-)-dyphylline', 'AFI-PHYLLINE', '(+/-)-diprophylline', 'Spectrum_000809', 'DYPHYLLINE [MI]', 'Opera_ID_1754', 'Prestwick0_000033', 'Prestwick1_000033', 'Prestwick2_000033', 'Prestwick3_000033', 'Spectrum2_000090', 'Spectrum3_000411', 'Spectrum4_000530', 'Spectrum5_000953', 'DYPHYLLINE [HSDB]', 'DYPHYLLINE [INCI]', 'DYPHYLLINE [VANDF]', 'DIPROPHYLLINE [JAN]', 'SCHEMBL8192', 'CHEMBL1752', 'Oprea1_363458', 'BSPBio_000125', 'BSPBio_001962', 'KBioGR_001139', 'KBioSS_001289', 'MLS001076466', 'DivK1c_000022', 'SPECTRUM1500269', 'Diprophylline (7-(2,3-Dihydroxypropyl)theophylline)', 'SPBio_000020', 'SPBio_002046', 'DIPROPHYLLINE [WHO-DD]', 'BPBio1_000139', 'GTPL7070', 'DYPHYLLINE [ORANGE BOOK]', 'BDBM82016', 'HMS500B04', 'KBio1_000022', 'KBio2_001289', 'KBio2_003857', 'KBio2_006425', 'KBio3_001182', 'KSCFJBIXMNOVSH-UHFFFAOYSA-', 'R03DA01', 'NINDS_000022', 'HMS1568G07', 'HMS1920K08', 'HMS2091B13', 'HMS2095G07', 'HMS2232K09', 'HMS3372H13', 'HMS3654D18', 'HMS3712G07', 'HMS3884E19', 'Pharmakon1600-01500269', 'BCP02003', 'HY-B0128', 'NSC_3182', 'NSC40844', 'Tox21_110444', 'AC7833', 'CCG-38906', 'NSC-40844', 'NSC756753', 's1504', 'AKOS005203076', 'Tox21_110444_1', 'BCP9000631', 'CS-1901', 'DB00651', 'NSC-756753', '1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-, (+-)-', 'IDI1_000022', 'SMP1_000108', 'NCGC00018099-02', 'NCGC00018099-03', 'NCGC00018099-04', 'NCGC00018099-05', 'NCGC00018099-06', 'NCGC00018099-09', 'NCGC00018099-10', 'NCGC00089736-02', 'NCGC00089736-03', 'NCGC00178894-01', 'NCGC00178894-02', 'AC-11186', 'AS-12460', 'CAS_479-18-5', 'SY011592', 'SBI-0051359.P003', 'AB00051977', 'D3600', 'FT-0632186', 'NS00005860', 'SW196679-3', 'C07819', 'D00691', 'AB00051977-15', 'AB00051977_16', 'AB00051977_17', 'EN300-7392811', 'Q-201013', 'Q1073333', 'SR-01000002972-2', 'SR-01000002972-3', 'SR-01000002972-4', 'BRD-A00827783-001-05-5', 'BRD-A00827783-001-15-4', 'Diprophylline, European Pharmacopoeia (EP) Reference Standard', 'Dyphylline, United States Pharmacopeia (USP) Reference Standard', '1H-PURINE-2,6-DIONE, 7(2,3-DIHYDROXYPROPYL)-3,7-DIHYDRO-1,3-DIMETHYL-', 'InChI=1/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3', 'Diphylline', 'dyphylline', 'Diphylline', '479-18-5']	254.101505	-0.8417400000000004	both	mcedrug	pluskal_fda_drugs_5005_F11_id
SGRYPYWGNKJSDL-UHFFFAOYSA-N	SGRYPYWGNKJSDL	CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O	CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O	amlexanox	['amlexanox', '68302-57-8', 'Amoxanox', 'Aphthasol', '2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid', 'Amlenanox', 'Elics', 'AA-673', 'Amlexanoxo', 'Amlexanoxum', 'Amlexanoxum [Latin]', 'Amlexanoxo [Spanish]', 'CHX 3673', 'aphtheal', 'CHX-3673', 'AA 673', '2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid', '2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid', 'CCRIS 2686', 'UNII-BRL1C2459K', '2-Amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid', 'BRN 0556384', 'BRL1C2459K', 'CHEBI:31205', 'MFCD00864790', 'AA673;Amoxanox;CHX3673', 'DTXSID2022595', '2-Amino-7-isopropyl-5-oxo-5H-chromeno-[2,3-b]pyridine-3-carboxylic acid', '2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid', 'Amlexanoxum (Latin)', '2-Amino-7-(1-methylethyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid', '5H-(1)Benzopyrano(2,3-b)pyridine-3-carboxylic acid, 2-amino-7-(1-methylethyl)-5-oxo-', 'NCGC00167472-01', 'Amlexanox [USAN:INN:JAN]', 'AMLEXANOX (MART.)', 'AMLEXANOX [MART.]', 'DTXCID902595', 'Aptheal', 'Apthera', 'OraRinse', 'OraDisc A', '2-Amino-7-isopropyl-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid', 'Aphthasol (TN)', 'ANW', 'SMR000466352', 'CAS-68302-57-8', 'Solfa (TN)', '4wbo', '2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno(2,3-b)pyridine-3-carboxylic acid', '2-Amino-7-(1-methylethyl)-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid', '5H-[1]Benzopyrano[2,3-b]pyridine-3-carboxylic acid, 2-amino-7-(1-methylethyl)-5-oxo-', 'Amlexanox [USAN:INN:BAN:JAN]', 'Amlexanox- Bio-X', '2-amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3b)pyridine-3-carboxylic acid', 'AA-673(Amlexanox)', 'AMLEXANOX [INN]', 'AMLEXANOX [JAN]', 'AMLEXANOX [MI]', 'AMLEXANOX [USAN]', 'AMLEXANOX [VANDF]', 'AMLEXANOX [WHO-DD]', 'CHEMBL1096', 'SCHEMBL29642', 'MLS000759466', 'MLS001424059', 'MLS006010129', 'BIDD:GT0709', 'US10214536, Amlexanox', 'GTPL7113', 'Amlexanox (JP17/USAN/INN)', 'AMLEXANOX [ORANGE BOOK]', 'Amlexanox, >=98% (HPLC)', 'A01AD07', 'CHX3673', 'R03DX01', 'WLZ3532', 'AA673', 'BDBM357857', 'HMS2051F13', 'HMS2235M08', 'HMS3393F13', 'HMS3715B14', 'BCP28222', 'HY-B0713', 'Tox21_112476', '2-Amino-7-isopropyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic Acid', 's3648', '2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylicacid', 'AKOS015900498', 'Tox21_112476_1', 'AC-1192', 'CCG-100953', 'DB01025', 'DS-1396', 'NC00203', 'NCGC00167472-02', 'NCGC00167472-03', 'NCGC00167472-14', 'BA164161', 'SY053135', '1ST163085', 'NS00068066', 'D01828', 'AB00639947-06', 'AB00639947_08', 'EN300-7361924', 'A836094', 'L001037', 'Q695611', 'Amlexanox, United States Pharmacopeia (USP) Reference Standard', '2-Amino-7-isopropyl-5-oxo-5H-[1]benzopyrano[2,3-b] pyridine-3-carboxylic acid', '2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid;Amlexanox', '2-Amino-7-(1-methylethyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic Acid Amoxanox AA-673 CHX-3673 Aphthasol Elics Solfa', '5H-(1)BENZOPYRANO(2,3-.BETA.)PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-7-(1-METHYLETHYL)-5-OXO-', '5H-(1)BENZOPYRANO(2,3-beta)PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-7-(1-METHYLETHYL)-5-OXO-', 'amlexanox', 'Amlexanox', '68302-57-8']	298.095357	2.29802	both	mcedrug	pluskal_fda_drugs_5005_F11_id
QDUIJCOKQCCXQY-WHJQOFBOSA-O	QDUIJCOKQCCXQY	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3c4cccnn4cc3)CSC12)c1nsc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3c4cccnn4cc3)CS[C@H]12)c1nsc(N)n1	CHEMBL4303798	['CHEMBL4303798', 'Cefozopran', 'Cefozopran [INN]', '113359-04-9', 'CZOP', 'cefozopranum', 'SCE 2787', 'Cefozopran (INN)', '1LG87K28LW', 'CHEBI:3502', 'Imidazo[1,2-b]pyridazinium,1-[[(6R,7R)-7-[[(2Z)-(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt', 'CCRIS 6737', 'UNII-1LG87K28LW', 'CEFOZOPRAN [MI]', 'CEFOZOPRAN [WHO-DD]', 'SCHEMBL49106', '(-)-1-(((6R,7R)-7-(2-(5-Amino-1,2,4-thiadiazol-3-yl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1H-imidazo(1,2-b)pyridazin-4-ium hydroxide inner salt, 7(sup 2)-(Z)-(O-methyloxime)', 'Imidazo(1,2-b)pyridazinium, 1-((6R,7R)-7-(((2Z)-(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt', 'CHEMBL1276663', 'DTXSID701025943', '(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'HY-B0771', 'CEFOZOPRAN HYDROCHLORIDE [JAN]', 'AKOS015896118', 'DB13667', 'Imidazo(1,2-b)pyridazinium, 1-((7-(((5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt, (6R-(6alpha,7beta(Z)))-', 'D01052', 'J-504081', '(-)-1-(((6R,7R)-7-(2-(5-AMINO-1,2,4-THIADIAZOL-3-YL)GLYOXYLAMIDO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-1H-IMIDAZO(1,2-B)PYRIDAZIN-4-IUM HYDROXIDE INNER SALT, 7^2-(Z)-(O-METHYLOXIME)', '(6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '1-[[(6R,7R)-7-[[(2Z)-(5-Amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3 -yl]methyl]-imidazo[1,2-B]pyridazinium hydroxide inner salt', '7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate', 'Cefozopran (hydrochloride)', '113981-44-5', 'CHEMBL4303798', 'Cefozopran (hydrochloride)', '113981-44-5']	516.086683	-1.804729999999996	positive	mcedrug	pluskal_fda_drugs_5005_F11_id
IYFNEFQTYQPVOC-UHFFFAOYSA-N	IYFNEFQTYQPVOC	CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1	CCCOc1c(-c2nc3c(c(=O)[nH]2)n(C)nc3CCC)cc(S(=O)(=O)NCCC2CCCN2C)cc1	Udenafil	['Udenafil', '268203-93-6', 'Zydena', 'DA-8159', 'L5IB4XLY36', '3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide', 'CID 6918523', '3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-N-{2-((2RS)- 1-methylpyrrolidin-2-yl)ethyl}-4-propoxybenzenesulfonamide', '3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxybenzenesulfonamide', 'DA 8159', 'Udenafil [USAN:INN]', 'UNII-L5IB4XLY36', '3-(1-METHYL-7-OXO-3-PROPYL-4,7-DIHYDRO-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-N-(2-((2RS)- 1-METHYLPYRROLIDIN-2-YL)ETHYL)-4-PROPOXYBENZENESULFONAMIDE', 'UDENAFIL [USAN]', 'Udenafil (USAN/INN)', 'UDENAFIL [INN]', 'UDENAFIL [MI]', 'UDENAFIL [MART.]', 'UDENAFIL [WHO-DD]', '5-(2-Propyloxy-5-(1-methyl-2-pyrollidinylethylamidosulfonyl)phenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo(4,3-d)pyrimidine-7-one', 'SCHEMBL120993', 'CHEMBL2103849', 'GTPL11577', 'DTXSID00870301', 'CHEBI:135926', 'IYFNEFQTYQPVOC-UHFFFAOYSA-N', 'BCP07585', 'EX-A3836', 'BDBM50602175', 'DA8159DA8159', 's6433', 'AKOS015902221', 'AKOS040742801', 'DB06267', 'ME-3113', 'SB17350', 'BS-16833', 'HY-18253', 'DA8159;DA 8159;DA-8159;Zydena', 'FT-0675724', 'FT-0675725', 'NS00010122', 'D10027', 'D70636', 'A898349', 'J-016558', 'Q4815980', 'Z2235811577', '3-(1-METHYL-7-OXO-3-PROPOXY-4,7-DIHYDRO-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-N-(2-(1-METHYLPYRROLIDIN-2-YL)ETHYL)-4-PROPOXYBENZENESULFONAMIDE', '3-(1-Methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-pyrrolidin-2-yl)-ethyl]-4-propoxy-benzenesulfonamide', '3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide', '3-{1-methyl-7-oxo-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzene-1-sulfonamide', '5-[2-propyloxy-5-[2-(1-methyl-2-pyrrolidinyl)ethylaminosulfonyl]phenyl]-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidine-7-one', 'BENZENESULFONAMIDE, 3-(4,7-DIHYDRO-1-METHYL-7-OXO-3-PROPOXY-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-N-(2-(1-METHYL-2-PYRROLIDINYL)ETHYL)-4-PROPOXY-', 'Benzenesulfonamide, 3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-N-(2-(1-methyl-2-pyrrolidinyl)ethyl)-4-propoxy-', 'Benzenesulfonamide, 3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxy-; Benzenesulfonamide, 3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxy- (9CI); DA 8159; Udenafil; Zydena', 'Udenafil', 'Udenafil', '268203-93-6']	516.251875	2.29382	both	mcedrug	pluskal_fda_drugs_5005_F12_id
QEFAQIPZVLVERP-UHFFFAOYSA-N	QEFAQIPZVLVERP	NC(=O)Cc1c(N)c(C(=O)c2ccccc2)ccc1	NC(=O)Cc1c(N)c(C(=O)c2ccccc2)ccc1	Nepafenac	['Nepafenac', '78281-72-8', 'Nevanac', '2-(2-Amino-3-benzoylphenyl)acetamide', '2-Amino-3-benzoylbenzeneacetamide', 'Ilevro', 'AHR-9434', 'AL 6515', 'AL-6515', 'AHR 9434', 'Benzeneacetamide, 2-amino-3-benzoyl-', 'nepafenaco', 'nepafenacum', 'CHEBI:75922', 'UNII-0J9L7J6V8C', '0J9L7J6V8C', 'DTXSID0048638', 'DTXCID7028564', 'MFCD08067732', 'AHR 9434;AL 6515', 'NCGC00185741-01', 'NEPAFENAC (MART.)', 'NEPAFENAC [MART.]', 'NEPAFENAC (USP-RS)', 'NEPAFENAC [USP-RS]', 'Nepafenac [USAN]', 'Amfenac amide', 'SMR002529588', 'CAS-78281-72-8', 'Nepafenac [USAN:INN:BAN:JAN]', '2-amino-3-benzoyl-benzeneacetamide', 'Nevanac (TN)', '2-(2-amino-3-benzoyl-phenyl)acetamide', '2-[2-amino-3-(benzoyl)phenyl]acetamide', 'NEPAFENAC [INN]', 'NEPAFENAC [JAN]', 'NEPAFENAC [MI]', 'NEPAFENAC [VANDF]', 'NEPAFENAC [WHO-DD]', 'CHEMBL1021', 'SCHEMBL93835', 'NEPAFENAC [EMA EPAR]', 'MLS003915618', 'MLS004774140', 'MLS006010644', 'Nepafenac (JAN/USAN/INN)', 'GTPL7564', 'NEPAFENAC [ORANGE BOOK]', 'Nepafenac, >=98% (HPLC)', 'S01BC10', 'QEFAQIPZVLVERP-UHFFFAOYSA-N', '2-Amino-3-benzoyl-phenylacetamide', 'HMS3654P07', 'HMS3884E07', 'AMY10899', 'BCP21333', 'EX-A1350', 'WZB81453', 'Tox21_112985', 'BDBM50228731', 's1255', 'AKOS005146108', 'Tox21_112985_1', 'AC-6949', 'CCG-267004', 'CS-0899', 'DB06802', 'NCGC00185741-02', 'AS-19176', 'HY-17357', '2-Amino-3-benzoylbenzeneacetamide;Nepafenac', 'FT-0603701', 'N0932', 'NS00006647', 'SW219197-1', 'A26218', 'D05143', 'AB01274763-01', 'AB01274763_02', 'EN300-7418512', 'A890381', 'Q684379', 'SR-01000931908', 'J-507774', 'SR-01000931908-2', 'BRD-K04112579-001-02-1', 'Nepafenac', 'Nepafenac', '78281-72-8']	254.105528	0.9828599999999996	positive	mcedrug	pluskal_fda_drugs_5005_F12_id
RWXIFXNRCLMQCD-HCJUZYDBSA-N	RWXIFXNRCLMQCD	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C	CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C	HY-N0603	['HY-N0603', '(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', '20(S)-Ginsenoside Rg3', '14197-60-5', 'HY-N0603', '20(S)-Ginsenoside Rg3', '14197-60-5']	784.497292	2.149000000000002	both	mcedrug	pluskal_fda_drugs_5005_F12_id
DJEIHHYCDCTAAH-UHFFFAOYSA-N	DJEIHHYCDCTAAH	COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1	COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1	mofezolac	['mofezolac', '78967-07-4', 'Disopain', '2-(3,4-bis(4-methoxyphenyl)isoxazol-5-yl)acetic acid', 'Mofezolac [INN]', 'N-22', '2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid', '5-Isoxazoleacetic acid, 3,4-bis(4-methoxyphenyl)-', 'Mofezolac (TN)', '[3,4-Bis-(4-methoxyphenyl)isoxazol-5-yl]-acetic acid', 'RVJ0BV3H3Y', 'CHEMBL259972', 'DTXSID1046716', '3,4-bis(p-Methoxyphenyl)-5-isoxazoleacetic acid', '(3,4-bis(4-methoxyphenyl)-5-isoxazolyl)acetic acid', 'NCGC00167563-01', 'Mofezolaco', 'Mofezolacum', 'Mofezolacum [INN-Latin]', 'Mofezolaco [INN-Spanish]', 'CCRIS 4316', '[3,4-bis(4-methoxyphenyl)-5-isoxazolyl]acetic acid', 'UNII-RVJ0BV3H3Y', 'BRN 5986171', '3,4-Bis(4-methoxyphenyl)-5-isoxazoleacetic acid', '3,4-Bis((4-methoxyphenyl)-5-isooxazolyl)acetic acid', 'Acetic acid, 3,4-bis(4-methoxyphenyl)-5-isooxazolyl-', 'Mofezolac (JAN/INN)', 'MOFEZOLAC [JAN]', 'MOFEZOLAC [MI]', 'CBKinase1_012222', 'CBKinase1_024622', 'MOFEZOLAC [MART.]', 'MOFEZOLAC [WHO-DD]', 'Oprea1_261181', 'Oprea1_588700', 'MLS006011640', 'SCHEMBL151701', 'IFLab1_003830', '[3,4-Bis-(4-methoxy-phenyl)isoxazol-5-yl]acetic acid', 'DTXCID9026716', 'CHEBI:31860', '[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid', 'DJEIHHYCDCTAAH-UHFFFAOYSA-N', 'HMS1422O02', 'Tox21_112558', 'BDBM50376383', 'AKOS000523630', 'CCG-107450', 'IDI1_009937', 'AS-68999', 'SMR000069874', 'CAS-78967-07-4', 'HY-120824', 'CS-0079262', 'NS00121011', 'D01718', 'N16836', '3,4,-Di(p-methoxyphenyl)isoxazol-5-acetic Acid', 'A914371', '[3,4-bis(4-methoxyphenyl)isoxazol-5-yl]acetic acid', 'BRD-K49372556-001-01-7', 'BRD-K49372556-001-02-5', 'Q15409378', '63X', 'mofezolac', 'Mofezolac', '78967-07-4']	339.110673	1.91333	positive	mcedrug	pluskal_fda_drugs_5005_F12_id
WLJNZVDCPSBLRP-UHFFFAOYSA-N	WLJNZVDCPSBLRP	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	PAMOIC ACID	"['PAMOIC ACID', '130-85-8', 'Embonic acid', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)"", 'Pamosaeure', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-"", 'NSC30188', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid', 'MFCD00004079', 'NSC-30188', ""1,1'-Methylene-bis(2-hydroxy-3-naphthoic acid)"", '7RRQ8QZ38N', 'CHEMBL177880', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-"", 'DTXSID9048984', 'CHEBI:50186', ""2-Naphthoic acid, 4,4'-methylenebis(3-hydroxy-"", 'NCGC00013369-03', ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)"", ""4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)"", '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid', 'SMR000544945', ""2-Naphthoic acid,4'-methylenebis[3-hydroxy-"", 'C23H16O6', 'EINECS 204-998-0', 'NSC 30188', 'UNII-7RRQ8QZ38N', ""2-Naphthalenecarboxylic acid,4'-methylenebis[3-hydroxy-"", 'BRN 0901319', 'Embonicacid', 'Pamoic acid 98+% (HPLC)', ""4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylic acid)"", 'AI3-14604', ""4,4'-methylenedi(3-hydroxy-2-naphthoic acid)"", ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure"", 'JBR', 'Pamoic Acid,(S)', ""3,3'-Dihydroxy-4,4'-methylenedi(2-naphthoic acid)"", 'Embonic acid, 98%', ""1,1'-Dinaphthylmethan-2,2'-dihydroxy-3,3'-dicarbonsaeure"", 'Embonic acid, Pamoic acid', 'PAMOIC ACID [MI]', 'SCHEMBL5721', 'NCIStruc1_001097', 'NCIStruc2_001188', 'Oprea1_344667', '4-10-00-02362 (Beilstein Handbook Reference)', 'cid_25096', 'MLS004773913', 'MLS006011716', 'PAMOIC ACID [USP-RS]', 'PAMOIC ACID [WHO-DD]', 'GTPL2920', 'DTXCID9028910', 'BDBM38549', 'HMS3749I13', 'Pamoic acid, >=97.0% (T)', 'AMY13635', 'BCP17325', 'CS-B1767', 'NCI30188', 'NSC40132', 'Tox21_113446', 'AC8068', 'CCG-37117', 'NCGC00013369', 'NSC-40132', 'AKOS002347371', 'HY-W008613', 'KS-5172', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid', 'NCGC00013369-02', 'NCGC00096485-01', 'NCGC00096485-02', 'CAS-130-85-8', 'NCI60_002537', 'SY038966', 'FT-0631761', 'NS00005701', 'P0761', 'A806156', 'L019618', 'Q411413', 'W-108343', '4,4?-METHYLENEBIS(3-HYDROXY-2-NAPHTHOIC ACID)', ""2,2'-Dihydroxy-1,1'-dinaphthylmethane-3,3'-dicarboxylic acid"", 'Pamoic acid, United States Pharmacopeia (USP) Reference Standard', '4,4 inverted exclamation mark -Methylenebis(3-hydroxy-2-naphthoic Acid)', 'Pamoic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '108626-78-4', '4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]ethanol', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy]ethanol', '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol', 'OXANTEL PAMOATE', '68813-55-8', 'Telopar', 'Oxantel (pamoate)', 'Oxantel embonate', 'Oxantel pamoate [USAN]', 'Oxantel pamoate (USAN)', 'UPY1D732T0', 'CP-14445-16', '68813-55-8 (pamoate)', 'NSC-759296', 'CP-14,445-16', ""(E)-3-(2-(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)vinyl)phenol 4,4'-methylenebis(3-hydroxy-2-naphthoate)"", ""(E)-m-(2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)vinyl)phenol 4,4'-methylenebis(3-hydroxy-2-naphthoate) (1:1) (salt)"", ""Phenol, 3-(2-(1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)ethenyl), (E)-, 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate) (1:1) (salt)"", 'Oxanel pamoate', 'Telopar (TN)', 'UNII-UPY1D732T0', 'HMS2093L04', 'EINECS 272-332-6', 'CP 14,445-16', 'OXANTEL PAMOATE [MI]', 'SCHEMBL601272', 'CHEBI:7821', 'SCHEMBL17801965', 'CHEBI:93155', 'AMY3614', 'OXANTEL EMBONATE [MART.]', 'CCOAINFUFGBHBA-UETGHTDLSA-N', 'OXANTEL EMBONATE [WHO-DD]', 'Pharmakon1600-01505982', 'HY-B1344', 'Oxantel pamoate, analytical standard', 'NSC759296', 's5722', 'AKOS026749864', 'CCG-213588', 'CS-5877', 'NSC 759296', 'NCGC00263960-01', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic) acid, compound with (E)-3-(2-(1,4,5,6-tetrahydro-1-methylpyrimidin-2-yl)vinyl)phenol (1:1)"", 'BS-42477', 'SBI-0206880.P001', 'D00806', 'G14028', 'SR-05000001812', 'SR-05000001812-1', 'Q27164876', 'Q27291192', '3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol; embonic acid', '4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid 3-[2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol', 'PAMOIC ACID', 'Oxantel (pamoate)', '68813-55-8']"	388.094688	2.3909000000000007	negative	mcedrug	pluskal_fda_drugs_5005_F12_id
KPQZUUQMTUIKBP-UHFFFAOYSA-N	KPQZUUQMTUIKBP	Cc1ncc([N+](=O)[O-])n1CC(C)O	Cc1ncc([N+](=O)[O-])n1CC(C)O	Secnidazole	"['Secnidazole', '3366-95-8', 'Secnidazol', 'Secnidazolum', 'Flagentyl', 'Solosec', '1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', 'RP 14539', 'Secnidazolum [INN-Latin]', 'SYM-1219', 'Secnidazole anhydrous', 'PM 185184', 'PM-185184', 'Secnidal', 'Secnidazole (Flagentyl)', 'Ornidazole metabolite m4', '1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol', 'RP-14539', 'Secnidazol [INN-Spanish]', 'EINECS 222-134-0', 'NSC-759812', '1-(2-Methyl-5-nitro-1-imidazolyl)-2-propanol', 'DTXSID3045934', 'UNII-R3459K699K', 'SYM 1219', '1-(2-Hydroxypropyl)-2-methyl-5-nitroimidazol', 'R3459K699K', 'MLS000559043', 'alpha,2-Dimethyl-5-nitroimidazole-1-ethanol', 'DTXCID1025934', 'CHEBI:140628', 'Imidazole-1-ethanol, alpha,2-dimethyl-5-nitro-', '1-(2-Methyl-5-nitro-imidazol-1-yl)-propan-2-ol', 'NSC 759812', 'NCGC00095158-01', 'SMR000149359', 'RP-14539;PM-185184', 'Secnidazol (INN-Spanish)', 'Secnidazolum (INN-Latin)', 'SECNIDAZOLE (MART.)', 'SECNIDAZOLE [MART.]', 'CAS-3366-95-8', 'SR-01000685111', 'alpha,2-Dimethyl-5-nitro-1H-imidazole-1-ethanol', 'Sindose', 'Secnil', 'Secnidal (TN)', 'Secnidazole [USAN:INN:BAN:DCF]', 'Solosec (TN)', '14,539 RP', 'Secnidazole 100 microg/mL in Acetonitrile', 'SECNIDAZOLE [MI]', 'Opera_ID_1811', 'Spectrum2_000033', 'Spectrum3_001956', 'SECNIDAZOLE [INN]', 'Secnidazole (USAN/INN)', 'SECNIDAZOLE [USAN]', '1-(2-Methyl-5-nitroimidazol-1-yl)-2-propanol', 'BSPBio_003556', 'SECNIDAZOLE [WHO-DD]', 'MLS000759496', 'MLS001201813', 'MLS001424126', 'MLS006011434', 'SCHEMBL363924', 'SPECTRUM1505304', 'SPBio_000125', '1H-Imidazole-1-ethanol, .alpha.,2-dimethyl-5-nitro-', 'CHEMBL498847', 'CHEBI:94433', 'GTPL12925', 'KBio3_002874', 'P01AB07', 'SECNIDAZOLE [ORANGE BOOK]', 'HMS1922B12', 'HMS2051C20', 'HMS2090N15', 'HMS2231G11', 'HMS3369N08', 'HMS3393C20', 'HMS3656G14', 'HMS3714I05', 'Pharmakon1600-01505304', 'BCP12459', 'HY-B1118', 'Tox21_111457', 'BDBM50349330', 'CCG-39993', 'MFCD00864656', 'NSC759812', 'AKOS005512552', 'AKOS025149490', 'Tox21_111457_1', 'CCG-100896', 'CS-4641', 'DB12834', 'KS-1191', 'NC00146', 'SB19197', 'NCGC00095158-02', 'NCGC00095158-03', 'NCGC00095158-04', 'NCGC00095158-05', 'NCGC00095158-08', 'AC-12065', 'SBI-0207037.P001', 'FT-0601624', 'NS00001886', 'S2537', 'SW197526-3', '1-(2 hydroxypropyl)-2-methyl-5-nitroimidazole', 'D07353', ""1-(2'-hydroxypropyl)-2-methyl-5-nitroimidazole"", '1-(2- hydroxypropyl)-2-methyl-5-nitroimidazole', '1H-Imidazole-1-ethanol, a,2-dimethyl-5-nitro-', 'AB00456738-13', 'AB00456738-15', 'AB00456738_16', 'AB00456738_17', 'EN300-1721671', 'A821901', 'J-019291', 'Q4413249', 'SR-01000685111-4', 'SR-01000685111-6', 'SR-01000685111-7', '.ALPHA.,2-DIMETHYL-5-NITROIMIDAZOLE-1-ETHANOL', '1-(2-methyl-5-nitro-1H-imidazol-1-yl) propan-2 ol', 'BRD-A70083328-001-02-9', 'BRD-A70083328-001-12-8', '1-(2-methyl-5-nitro-1H-imidazol-1-yl) propan-2- ol', 'Z1198155412', '1-(2-Methyl-5-nitro-imidazol-1-yl)propan-2-ol;Secnidazole', '1H-IMIDAZOLE-1-ETHANOL, alpha,2-DIMETHYL-5-NITRO-', 'Secnidazole', 'Secnidazole', '3366-95-8']"	185.080041	0.0451999999999999	positive	mcedrug	pluskal_fda_drugs_5005_F12_id
DENYZIUJOTUUNY-MRXNPFEDSA-N	DENYZIUJOTUUNY	CC12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3	C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3	Pamiparib	['Pamiparib', '1446261-44-4', 'BGB-290', 'Pamiparib [INN]', 'Pamiparib [USAN]', 'BGB290', '(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one', '8375F9S90C', '(R)-2-fluoro-10a-methyl-5,8,9,10,10a,11-hexahydro-5,6,7a,11-tetraazacyclohepta[def]cyclopenta[a]fluoren-4(7H)-one', '5,6,7a,11-Tetraazacyclohepta(def)cyclopenta(a)fluoren-4(7H)-one, 2-fluoro-5,8,9,10,10a,11-hexahydro-10a-methyl-, (10aR)-', '5,6,7a,11-Tetraazacyclohepta[def]cyclopenta[a]fluoren-4(7H)-one, 2-fluoro-5,8,9,10,10a,11-hexahydro-10a-methyl-, (10aR)-', '(R)-2-fluoro-10a-methyl-7,8,9,10,10a,11-hexahydro-5,6,7a,11-tetraazacyclohepta[def]cyclopenta[a]fluoren-4(5H)-one', 'Partruvix', 'Pamiparib?', 'Pamiparib free base', 'Pamiparib (USAN/INN)', 'Pamiparib [USAN:INN]', 'Pamiparib (BGB-290)', 'PAMIPARIB [WHO-DD]', 'CHEMBL4112930', 'SCHEMBL15084918', 'UNII-8375F9S90C', 'GTPL12345', 'DENYZIUJOTUUNY-MRXNPFEDSA-N', 'BCP20780', 'EX-A2869', 'WHC26144', 'NSC804253', 's8592', 'AKOS030527932', 'DB14769', 'NSC-804253', 'AC-36901', 'BP180190', 'MS-24286', 'compound 139 [PMID: 33264017]', 'HY-104044', 'CS-0027388', 'D11426', 'D87155', 'A884779', '(10aR)-2-Fluoro-10a-methyl-5,8,9,10,10a,11-hexahydro-5,6,7a,11-tetraazacyclohepta(1,2,3,4-def)cyclopenta(a)fluoren-4(7H)-one', '(10aR)-2-fluoro-10a-methyl-5,8,9,10,10a,11-hexahydro-5,6,7a,11-tetraazacyclohepta[def]cyclopenta[a]fluoren-4(7H)-one', 'DS9', 'Pamiparib', 'Pamiparib', '1446261-44-4']	298.122989	1.4865500000000005	both	mcedrug	pluskal_fda_drugs_5005_F12_id
XYFPWWZEPKGCCK-UHFFFAOYSA-N	XYFPWWZEPKGCCK	C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	936563-87-0	"['936563-87-0', 'PCI-32765 Racemate', 'Ibrutinib Racemate', 'PCI-32765 (Racemate)', 'Ibrutinib (Racemate)', 'Ibrutinib D5', '1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', 'US8497277, 4', 'US8497277, 13', '1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one', '1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', ""Bruton's Tyrosine Kinase Inhibitor III"", 'PCI32765 Racemate', 'SCHEMBL201642', 'BDBM1773', 'CHEBI:91397', 'XYFPWWZEPKGCCK-UHFFFAOYSA-N', 'BCPP000127', 'HMS3295G01', 'HMS3656P11', 'HMS3749K05', 'HMS3750C19', '1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', 'BCP02558', 'BCP24087', 'HY-10997A', 'NSC761910', 's2680', 'AKOS026750227', 'BCP9001055', 'CCG-264978', 'EX-5965', 'NSC-761910', 'SB14736', 'NCGC00387861-02', 'NCGC00387861-03', '1-(3-(4-Amino-3-(4-phenyloxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', 'AS-16305', 'US8476284, 4', 'AB01565866_02', 'A852882', 'A917174', 'BRD-A35869383-001-01-9', 'Q27163257', 'Z2235801928', '1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1yl)prop-2-en-1-one', '1-[3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinyl]-2-propen-1-one', 'PCI 32765;1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one;Ibrutinib (PCI-32765)', '936563-87-0', 'Ibrutinib (Racemate)', '936563-87-0']"	440.196074	2.10343	positive	mcedrug	pluskal_fda_drugs_5005_F12_id
VWWQXMAJTJZDQX-YDYXIZBNSA-N	VWWQXMAJTJZDQX	Cc1cc2c(cc1C)n(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)c1nc(=O)[nH]c(=O)c-1n2	Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1nc(=O)[nH]c(=O)c-1n2	HY-B1654	['HY-B1654', 'CS-0013607', 'Flavin adenine dinucleotide (disodium salt)', 'HY-B1654A', 'CS-7722', '84366-81-4', 'HY-B1654', 'Flavin adenine dinucleotide (disodium salt)', '84366-81-4']	785.157135	-2.3510699999999978	both	mcedrug	pluskal_fda_drugs_5005_F13_id
BMPDWHIDQYTSHX-AWEZNQCLSA-N	BMPDWHIDQYTSHX	NC(=O)N1c2ccccc2CC(O)c2ccccc21	NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21	Eslicarbazepine	['Eslicarbazepine', '104746-04-5', '(S)-Licarbazepine', '(S)-10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide', 'BIA 2-194', 'S(+)-Liscarbazepine', 'S-licarbazepine', 'Licarbazepine, (s)-', 'UNII-S5VXA428R4', 'S-10-Monohydroxy-dihydro-carbamazepin', 'S5VXA428R4', 'BIA-2-194', 'CGP-13751', 'EC 810-248-9', '(S)-MHD', '(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide', '(10S)-10,11-Dihydro-10-hydroxy-5H-dibenz(b,f)azepine-5-carboxamide', '(10S)-10,11-Dihydro-10-hydroxy-5H-Dibenz[b,f]azepine-5-carboxamide', 'ESLICARBAZEPINE (MART.)', 'ESLICARBAZEPINE [MART.]', '(10S)-10-Hydroxy-10,11-dihydro-5H-dibenzo(b,f)azepin-5-carboxamide', '(S)-(+)-10,11-DIHYDRO-10-HYDROXY-5H-DIBENZ(B,F)AZEPINE-5-CARBOXAMIDE', '5H-DIBENZ(B,F)AZEPINE-5-CARBOXAMIDE, 10,11-DIHYDRO-10-HYDROXY-, (10S)-', 'Eslicarbazepine [INN]', 'Eslicarbazepina', 'eslicarbazepinum', '(10S)-10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepin-5-carboxamide', '(S)-(+)-10,11-dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide', '(Eslicarbazepine)', 'Eslicarbazepine [USAN:INN:BAN]', 'S-(+)-10,11-Dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide', 'ESLICARBAZEPINE [MI]', 'Eslicarbazepine (USAN/INN)', 'ESLICARBAZEPINE [USAN]', 'SCHEMBL418933', 'ESLICARBAZEPINE [VANDF]', 'CHEMBL315985', 'GTPL7350', 'ESLICARBAZEPINE [WHO-DD]', 'Eslicarbazepine (BIA 2-194)', 'N03AF04', 'BMPDWHIDQYTSHX-AWEZNQCLSA-N', 'CHEBI:174358', 'DTXSID901316900', 'BIA-2194', '(S)-10-Monohydroxy-10,11-dihydro Carbamazepine (Eslicarbazepine)', 'AKOS016844866', 'DB14575', 'MS-23581', 'HY-114703', 'CS-0064132', 'NS00077922', 'D09215', '(S)-10-Monohydroxy-10,11-dihydro Carbamazepine', 'EN300-18686811', 'J-001242', 'Q27077226', '(10S)-10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5 carboxamide', '(10S)-10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide', '(S)-(+)-10-hydroxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide', '5H-Dibenz[b,f]azepine-5-carboxamide,10,11-dihydro-10-hydroxy-,(10S)-', '(9S)-9-hydroxy-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide', 'Eslicarbazepine', 'Eslicarbazepine', '104746-04-5']	254.105528	1.62226	positive	mcedrug	pluskal_fda_drugs_5005_F13_id
CFOYWRHIYXMDOT-UHFFFAOYSA-N	CFOYWRHIYXMDOT	CCOC(=O)n1ccn(C)c1=S	CCOC(=O)n1ccn(C)c1=S	Carbimazole	['Carbimazole', '22232-54-8', 'Athyromazole', 'Carbimazol', 'Carbethoxymethimazole', 'Neomercazole', 'Carbinazole', 'Basolest', 'Thyrostat', 'Neo-Thyreostat', 'Atirozidina', 'Carbimazolum', 'Carbotiroid', 'Mertiran', 'Carbimazol spofa', 'Neo-Tireol', 'TYRAZOL', 'Carbimazolum [INN-Latin]', 'Ethyl 3-methyl-2-thioimidazoline-1-carboxylate', 'Carbimazol henning', 'Carbimazol [INN-Spanish, French]', '1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-, ethyl ester', 'Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate', 'CHEBI:617099', '1-Ethoxycarbonyl-3-methyl-2-thioimidazol', 'EINECS 244-854-4', 'Carbimazole (INN)', 'NSC-758966', 'UNII-8KQ660G60G', 'BRN 0144339', '3-Methyl-2-thioxo-4-imidazoline-1-carboxylic acid ethyl ester', 'CG1', 'DTXSID9022736', 'Neo-Mercazole', '4-Imidazoline-1-carboxylic acid, 3-methyl-2-thioxo-, ethyl ester', '8KQ660G60G', 'MFCD00027421', '1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo, ethyl ester', 'CHEMBL508102', 'DTXCID902736', 'Ethyl 3-methyl-2-thionoimidazoline-1-carboxylate', '4-24-00-00064 (Beilstein Handbook Reference)', 'NSC 758966', 'NCGC00016760-01', 'CAS-22232-54-8', 'CARBIMAZOLE [INN]', 'Carbimazolum (INN-Latin)', 'CARBIMAZOLE (MART.)', 'CARBIMAZOLE [MART.]', '3-METHYL-2-THIOI-MIDAZOLINE-1-CARBOXYLATE', '1-Ethoxycarbonyl-3-methyl-2-thioxo-4-imidazoline', 'Carbimazole [INN:BAN:DCF]', 'Carbimazol (INN-Spanish, French)', 'CARBIMAZOLE (EP MONOGRAPH)', 'CARBIMAZOLE [EP MONOGRAPH]', 'ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate', 'SR-01000872660', 'Carbimazol henning (TN)', 'Carbimazolo', 'Prestwick_788', 'ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate', 'Fenobucarb Bassa BPMC', 'CARBIMAZOLE [MI]', 'Prestwick0_000439', 'Prestwick1_000439', 'Prestwick2_000439', 'Prestwick3_000439', 'Spectrum2_001251', 'Spectrum3_001968', 'Epitope ID:116890', 'SCHEMBL44211', 'BSPBio_000458', 'BSPBio_003568', 'CARBIMAZOLE [WHO-DD]', 'MLS004734638', 'SPECTRUM1505323', 'SPBio_001182', 'SPBio_002397', 'BPBio1_000504', 'KBio3_002918', 'H03BB01', 'CFOYWRHIYXMDOT-UHFFFAOYSA-N', 'HMS1569G20', 'HMS1922D12', 'HMS2096G20', 'HMS3652G04', 'HMS3713G20', 'Pharmakon1600-01505323', 'BCP12935', 'HY-B0558', 'Tox21_110596', 'Tox21_302320', 'BDBM50275889', 'CCG-39106', 'NSC758966', 's4048', 'AKOS001647527', 'Tox21_110596_1', 'AC-8348', 'AM84794', 'DB00389', 'NCGC00016760-02', 'NCGC00016760-03', 'NCGC00016760-04', 'NCGC00016760-05', 'NCGC00016760-08', 'NCGC00095167-01', 'NCGC00095167-02', 'NCGC00177988-01', 'NCGC00177988-02', 'NCGC00255133-01', 'AS-13267', 'BE164282', 'SMR001233183', 'SBI-0207026.P001', 'FT-0602919', 'NS00005246', 'SW196926-3', 'C07615', 'C74138', 'D07616', 'EN300-7816879', 'A816030', 'Q414013', 'SR-01000872660-1', 'SR-01000872660-2', 'W-107493', 'BRD-K87156652-001-05-1', 'BRD-K87156652-001-06-9', 'ethyl 3-methyl-2-thioxo-imidazole-1-carboxylate;Carbimazole', 'Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate #', 'Carbimazole 3-Methyl-2-thionoimidazoline-1-carboxylic acid ethyl ester', 'Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate, AldrichCPR', 'Carbimazole', 'Carbimazole', '22232-54-8']	186.046299	1.56069	positive	mcedrug	pluskal_fda_drugs_5005_F13_id
OQDPVLVUJFGPGQ-UHFFFAOYSA-N	OQDPVLVUJFGPGQ	c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1	c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1	piribedil	['piribedil', '3605-01-4', 'Trivastal', 'Trivastan', '2-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine', 'ET-495', 'EU-4200', '2-(4-Piperonyl-1-piperazinyl)pyrimidine', '2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine', 'ET 495', 'EU 4200', 'DO22K1PRDJ', '1-(2-Pyrimidyl)-4-piperonylpiperazine', 'DTXSID9045188', 'Pyrimidine, 2-(4-piperonyl-1-piperazinyl)-', 'Pyrimidine, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-', 'Piribedil (INN)', '2-(4-(3,4-Methylenedioxybenzyl)piperazino)pyrimidine', '1-(3,4-Methylenedioxybenzyl)-4-(2-pyrimidyl)piperazine', 'NCGC00015857-05', '2-(4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl)pyrimidine', '2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine', 'PIRIBEDIL [INN]', '2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine', 'Pyrimidine, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-', 'DTXCID7025188', 'CAS-3605-01-4', 'Piribedile [DCIT]', 'Piribedil [INN:DCF]', 'Piribedilum [INN-Latin]', 'Piribedile', 'Piribedilum', 'SR-01000076091', 'Trivastal (TN)', 'EINECS 222-764-6', 'BRN 0963637', 'Tocris-1031', 'PIRIBEDIL [MI]', 'Prestwick0_000980', 'Prestwick1_000980', 'Prestwick2_000980', 'Prestwick3_000980', 'UNII-DO22K1PRDJ', 'Lopac-P-9233', 'Biomol-NT_000044', 'GTPL49', 'PIRIBEDIL [MART.]', 'Cambridge id 5268291', 'PIRIBEDIL [WHO-DD]', 'Lopac0_000965', 'Oprea1_061309', 'Oprea1_215383', 'BSPBio_001019', 'SCHEMBL150101', 'SPBio_002930', 'BPBio1_001121', 'BPBio1_001269', 'CHEMBL1371770', 'BDBM85092', 'CHEBI:92833', '2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-pyrimidine', 'HMS2089M17', 'HMS3885E19', 'BCP10553', 'NSC_4850', 'Tox21_110245', 'MFCD00868264', 's3656', 'AKOS001309525', 'Tox21_110245_1', 'AC-1051', 'CCG-205045', 'CS-8014', 'DB12478', 'ES-0016', 'SDCCGSBI-0050938.P003', 'NCGC00015857-01', 'NCGC00015857-02', 'NCGC00015857-03', 'NCGC00015857-04', 'NCGC00015857-06', 'NCGC00015857-07', 'NCGC00015857-09', 'NCGC00015857-16', 'NCGC00024951-01', 'NCGC00024951-02', 'NCGC00024951-03', 'HY-12707', 'CAS_3605-01-4', 'SBI-0050938.P002', 'CAS-78213-63-5', 'AB00514645', 'NS00008358', 'P2054', '2,5-diamino-4-(dimethylamino)-4-nitrostilbene', 'D07305', 'T72361', 'AB00514645-19', 'EN300-6492984', 'A823101', 'L000476', 'Q413976', 'BRD-K47936004-001-01-9', 'BRD-K47936004-003-03-1', 'SR-01000076091-11', 'Z31240640', '1-(2-Pyrimidyl)-4-(3,4-methylenedioxybenzyl)piperazine', '2-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine', '2-{4-[(1,3-dioxaindan-5-yl)methyl]piperazin-1-yl}pyrimidine', '2-(4-(Benzo[d][1 pound not3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine', '2-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine methanesulfonate', 'piribedil', 'Piribedil', '3605-01-4']	298.142976	0.1673599999999999	positive	mcedrug	pluskal_fda_drugs_5005_F13_id
KIHYPELVXPAIDH-HNSNBQBZSA-N	KIHYPELVXPAIDH	CCc1c(CN2CC(C(=O)O)C2)ccc(C(C)=NOCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1	CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1	Siponimod	['Siponimod', '1230487-00-9', 'BAF312', 'BAF-312', 'NVP-BAF312-NX', 'Siponimod [INN]', 'BAF312 (Siponimod)', 'Mayzent', 'Siponimod [WHO-DD]', '1230487-85-0', 'UNII-RR6P8L282I', 'Siponimod [USAN]', 'RR6P8L282I', 'BAF-312(SiponiMod)', 'CHEMBL2336071', 'BAF 312', 'DTXSID40153847', '1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid', '3-Azetidinecarboxylic acid, 1-((4-((1E)-1-(((4-cyclohexyl-3-(trifluoromethyl)phenyl)methoxy)imino)ethyl)-2-ethylphenyl)methyl)-', '3-Azetidinecarboxylic acid, 1-[[4-[(1E)-1-[[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethylphenyl]methyl]-', 'siponimodum', 'compound 32 (PMID: 24900670)', '(E)-1-(4-(1-(((4-cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid', '1-(4-(1-((E)-4-cyclohexyl-3-trifluoromethylbenzyloxyimino)-ethyl)-2-ethylbenzyl)-azetidine-3-carboxylic acid', 'J8C', 'SIPONIMOD [MI]', 'Siponimod (USAN/INN)', 'SCHEMBL641699', 'AMY595', 'DTXCID0076338', 'EX-A873', 'L04AA42', 'Siponimod [USAN:INN:WHO-DD]', 'RR6P8L2821', '1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid', 'WHO 9491', 'BDBM50428142', 'MFCD26142651', 'AKOS027254138', 'AKOS037645089', 'CCG-269825', 'CS-3876', 'DB12371', '1-((4-((1E)-1-(((4-Cyclohexyl- 3-(trifluoromethyl)phenyl)methoxy)imino)ethyl)- 2-ethylphenyl)methyl)azetidine-3-carboxylic acid', 'AC-32779', 'AS-56983', 'HY-12355', 'S7179', 'D11460', 'EN300-25360071', 'J-690082', 'Z2568751224', '1230487-009 (parent)  1234627-85-0 (fumarate cocrystal)', '(E)-1-(4-(1-(4-cyclohexyl-3-(trifluoromethyl)benzyloxyimino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid', '(Z)-4-Cyano-5-((3,5-dichloropyridin-4-yl)thio)-N-(4-(methylsulfonyl)phenyl)thiophene-2-carbimidic acid', '1-({4-[(1E)-1-({[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy}imino)ethyl]-2-ethylphenyl}methyl)azetidine-3-carboxylic acid', '1-[[4-[(1E)-1-[[[4-Cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethylphenyl]methyl]-3-azetidinecarboxylic acid', '2(1H)-Isoquinolinebutanoic acid, beta-(((4,5-dihydro-5-(2-(1H-imidazol-2-ylamino)ethyl)-3-isoxazolyl)carbonyl)amino)-3,4-dihydro-gamma-oxo-', 'Siponimod', 'Siponimod', '1230487-00-9']	516.259978	6.444440000000006	both	mcedrug	pluskal_fda_drugs_5005_F13_id
WLJNZVDCPSBLRP-UHFFFAOYSA-N	WLJNZVDCPSBLRP	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	PAMOIC ACID	"['PAMOIC ACID', '130-85-8', 'Embonic acid', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)"", 'Pamosaeure', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-"", 'NSC30188', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid', 'MFCD00004079', 'NSC-30188', ""1,1'-Methylene-bis(2-hydroxy-3-naphthoic acid)"", '7RRQ8QZ38N', 'CHEMBL177880', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-"", 'DTXSID9048984', 'CHEBI:50186', ""2-Naphthoic acid, 4,4'-methylenebis(3-hydroxy-"", 'NCGC00013369-03', ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)"", ""4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)"", '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid', 'SMR000544945', ""2-Naphthoic acid,4'-methylenebis[3-hydroxy-"", 'C23H16O6', 'EINECS 204-998-0', 'NSC 30188', 'UNII-7RRQ8QZ38N', ""2-Naphthalenecarboxylic acid,4'-methylenebis[3-hydroxy-"", 'BRN 0901319', 'Embonicacid', 'Pamoic acid 98+% (HPLC)', ""4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylic acid)"", 'AI3-14604', ""4,4'-methylenedi(3-hydroxy-2-naphthoic acid)"", ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure"", 'JBR', 'Pamoic Acid,(S)', ""3,3'-Dihydroxy-4,4'-methylenedi(2-naphthoic acid)"", 'Embonic acid, 98%', ""1,1'-Dinaphthylmethan-2,2'-dihydroxy-3,3'-dicarbonsaeure"", 'Embonic acid, Pamoic acid', 'PAMOIC ACID [MI]', 'SCHEMBL5721', 'NCIStruc1_001097', 'NCIStruc2_001188', 'Oprea1_344667', '4-10-00-02362 (Beilstein Handbook Reference)', 'cid_25096', 'MLS004773913', 'MLS006011716', 'PAMOIC ACID [USP-RS]', 'PAMOIC ACID [WHO-DD]', 'GTPL2920', 'DTXCID9028910', 'BDBM38549', 'HMS3749I13', 'Pamoic acid, >=97.0% (T)', 'AMY13635', 'BCP17325', 'CS-B1767', 'NCI30188', 'NSC40132', 'Tox21_113446', 'AC8068', 'CCG-37117', 'NCGC00013369', 'NSC-40132', 'AKOS002347371', 'HY-W008613', 'KS-5172', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid', 'NCGC00013369-02', 'NCGC00096485-01', 'NCGC00096485-02', 'CAS-130-85-8', 'NCI60_002537', 'SY038966', 'FT-0631761', 'NS00005701', 'P0761', 'A806156', 'L019618', 'Q411413', 'W-108343', '4,4?-METHYLENEBIS(3-HYDROXY-2-NAPHTHOIC ACID)', ""2,2'-Dihydroxy-1,1'-dinaphthylmethane-3,3'-dicarboxylic acid"", 'Pamoic acid, United States Pharmacopeia (USP) Reference Standard', '4,4 inverted exclamation mark -Methylenebis(3-hydroxy-2-naphthoic Acid)', 'Pamoic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '108626-78-4', '4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]ethanol', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy]ethanol', '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol', 'Hydroxyzine (pamoate)', '10246-75-0', 'PAMOIC ACID', 'Hydroxyzine (pamoate)', '10246-75-0']"	388.094688	2.3909000000000007	negative	mcedrug	pluskal_fda_drugs_5005_F13_id
ZSBOMTDTBDDKMP-OAHLLOKOSA-N	ZSBOMTDTBDDKMP	Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	Alogliptin	['Alogliptin', '850649-61-5', 'alogliptina', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile', 'Alogliptin [INN]', 'UNII-JHC049LO86', 'alogliptine', 'alogliptinum', 'JHC049LO86', 'SYR322', 'CHEBI:72323', 'HSDB 8203', '2-({6-[(3r)-3-Aminopiperidin-1-Yl]-3-Methyl-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl}methyl)benzonitrile', 'DTXSID90234130', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile', '2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile', '2-((6-((3R)-3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl) benzonitrile', 'vipidia', '1246610-75-2', 'alogliptin tartrate', '2-((6-((3R)-3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile', 'ALOGLIPTIN [MI]', 'ALOGLIPTIN [VANDF]', 'ALOGLIPTIN [WHO-DD]', 'SCHEMBL121028', 'CHEMBL376359', 'GTPL6319', 'BDBM16285', 'HY-A0023A', 'A10BH04', 'DTXCID90156621', 'ZSBOMTDTBDDKMP-OAHLLOKOSA-N', '1347001-80-2', 'AMY22119', 'EX-A5446', 'Alogliptin pound SYR-322 pound(c)', 'MFCD09833196', 's2868', 's5365', 'AKOS025149226', 'CCG-267914', 'CCG-267915', 'CS-1617', 'DB06203', 'NCGC00386215-05', 'AC-26300', 'AS-19582', 'NS00071194', 'SW219186-1', 'EN300-6482025', 'Q4734170', 'BRD-K83003151-057-02-4', '2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile; (R)-2-[6-[3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ylmethyl]benzonitrile; 2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile; Alogliptin', '2-{6-[3(R)-Amino-piperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl}-benzonitrile', 'Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)-', 'Alogliptin benzoate', '850649-62-6', 'Nesina', 'SYR 322', 'SYR-322', 'Alogliptin (Benzoate)', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile benzoate', 'Alogliptin (as benzoate)', 'UNII-EEN99869SC', 'EEN99869SC', 'alogliptin monobenzoate', 'CHEBI:72324', '850649-62-6 (benzoate)', 'OSENI COMPONENT ALOGLIPTIN BENZOATE', 'KAZANO COMPONENT ALOGLIPTIN BENZOATE', 'ALOGLIPTIN BENZOATE COMPONENT OF OSENI', 'ALOGLIPTIN BENZOATE COMPONENT OF KAZANO', '6-((3R)-3-aminopiperidin-1-yl)-1-(2-cyanobenzyl)-3-methylpyrimidin-2,4(1H,3H)-dione monobenzoate', 'Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)-, monobenzoate', 'ALOGLIPTIN BENZOATE (MART.)', 'ALOGLIPTIN BENZOATE [MART.]', '2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)- pyrimidinyl)methyl)benzonitrile monobenzoate', 'Alogliptin, benzoate', 'Alogliptin benzoate [USAN]', 'MFCD09833195', 'Alogliptin benzoate [USAN:JAN]', '(3R)-1-(3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperidin-3-aminium benzoate', '(3R)-1-[3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]piperidin-3-aminium benzoate', '2-((6-((3R)-3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile benzoate', '2-((6-((3R)-3-AMINOPIPERIDIN-1-YL)-3-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)METHYL)BENZONITRILE MONOBENZOATE', '2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile benzoate', '2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile monobenzoate', 'Vipidia (TN)', 'Nesina (TN)', 'Alogliptin(SYR-322)', '2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile benzoate', 'SCHEMBL476231', 'CHEMBL227529', 'ALOGLIPTIN BENZOATE [MI]', 'Alogliptin benzoate (JAN/USAN)', 'ALOGLIPTIN BENZOATE [JAN]', 'DTXSID20582095', 'ALOGLIPTIN BENZOATE [VANDF]', '850649-61-5 , Alogliptin', 'BCP08885', 'HY-A0023', 'AC-021', 'ALOGLIPTIN BENZOATE [WHO-DD]', 'AKOS015917686', 'CS-0761', 'ALOGLIPTIN BENZOATE [ORANGE BOOK]', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;benzoic acid', 'AS-14073', 'Alogliptin pound SYR-322 pound(c)benzoate', 'AM20090704', 'D06553', 'Q27888443', 'SYR 322  benzoate; SYR-322  benzoate; SYR322  benzoate', '2-((6-((3R)-3-AMINO-1-PIPERIDINYL)-3,4-DIHYDRO-3-METHYL-2,4-DIOXO-1(2H)-PYRIMIDINYL)METHYL)BENZONITRILE MONOBENZOATE', 'Benzoic acid--2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile (1/1)', 'Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1)', 'Alogliptin', 'Alogliptin (Benzoate)', '850649-62-6']	339.169525	1.7042299999999997	positive	mcedrug	pluskal_fda_drugs_5005_F13_id
XYFPWWZEPKGCCK-GOSISDBHSA-N	XYFPWWZEPKGCCK	C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Ibrutinib	['Ibrutinib', '936563-96-1', 'PCI-32765', 'IMBRUVICA', 'PCI 32765', 'Ibrutinib (PCI-32765)', 'PCI-32765 (Ibrutinib)', 'CRA-032765', 'ibrutinibum', 'Pc-32765', '(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', 'UNII-1X70OSD4VX', 'PCI32765', '1X70OSD4VX', 'JNJ 02', 'PCI-32765-00', 'CHEBI:76612', 'C25H24N6O2', 'CRA 032765', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', 'HSDB 8260', 'DTXSID60893450', '2-Propen-1-one, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-', '1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', '1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one', '(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one.', '1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1- yl)prop-2-en-1-one', 'Ibrutinib [USAN]', 'Ibrutinib [USAN:INN]', 'Imbruvica (TN)', 'Ibrutinib- Bio-X', '1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', '1-{(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1- yl}prop-2-en-1-one', 'Ibrutinib, Free Base', 'IBRUTINIB [INN]', 'IBRUTINIB [JAN]', 'IBRUTINIB [MI]', 'Ibrutinib (JAN/USAN)', 'IBRUTINIB [VANDF]', 'IBRUTINIB [WHO-DD]', 'Imbruvica; PCI-32765', 'MLS006010041', 'SCHEMBL201859', 'GTPL6912', 'IBRUTINIB [ORANGE BOOK]', 'CHEMBL1873475', 'EX-A066', 'L01XE27', 'XYFPWWZEPKGCCK-GOSISDBHSA-N', 'DTXCID601323465', 'AMY27873', 'BDBM50357312', 'MFCD20261150', 'NSC800769', 'AKOS022185476', 'DB09053', 'EX-5960', 'NSC-800769', 'NCGC00187912-01', 'NCGC00187912-02', 'NCGC00187912-03', 'NCGC00187912-12', 'NCGC00187912-17', 'NCGC00187912-18', '(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo-[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', 'AC-26942', 'BI164531', 'HY-10997', 'SMR004701213', 'NS00072153', 'SW218096-2', 'EN300-97039', 'D10223', 'A1-01649', 'J-523872', 'Q5984881', 'Z1302446275', '(R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-ylprop-2-en-1-one', '1-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one', '1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3, 4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one', 'Ibrutinib', 'Ibrutinib', '936563-96-1']	440.196074	2.10343	positive	mcedrug	pluskal_fda_drugs_5005_F13_id
ZZHLYYDVIOPZBE-UHFFFAOYSA-N	ZZHLYYDVIOPZBE	CC(CN(C)C)CN1c2ccccc2Sc2ccccc21	CC(CN(C)C)CN1c2ccccc2Sc2ccccc21	trimeprazine	['trimeprazine', 'Alimemazine', 'Methylpromazine', '84-96-8', 'Alimezine', 'dl-Trimeprazine', 'Repetin', 'Teralen', 'Trimeperazine', 'Bayer 1219', 'N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine', 'Alimemazine (INN)', '10-(3-(Dimethylamino)-2-methylpropyl)phenothiazine', 'N,N,2-trimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine', 'CHEMBL829', 'BAYER-1219', 'CHEBI:9725', 'dimethyl[2-methyl-3-(10H-phenothiazin-10-yl)propyl]amine', '(+-)-Alimemazine', '(+-)-Trimeprazine', 'Trimeprazine-d6', '76H78MJJ52', '84-96-8 (FREE BASE)', 'Phenothiazine, 10-(3-(dimethylamino)-2-methylpropyl)-', 'RP-6549', '10H-Phenothiazine-10-propanamine, N,N,.beta.-trimethyl-', 'Alimemazina', 'Alimemazinum', 'ALIMEMAZINE [INN]', 'Alimemazine [INN:BAN]', 'Alimemazinum [INN-Latin]', 'Alimemazina [INN-Spanish]', '10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine', 'Teralene', 'Repeltin (TN)', 'Trimeprazine (BAN)', 'NSC17476', 'HSDB 3197', 'EINECS 201-577-3', 'Phenothiazine, 10-[3-(dimethylamino)-2-methylpropyl]-', '10-(2-Methyl-3-dimethylaminopropyl)-phenothiazine', 'N,N,beta-Trimethyl-10H-phenothiazine-10-propanamine', '10H-Phenothiazine-10-propanamine, N,N,beta-trimethyl-', 'UNII-76H78MJJ52', 'Temaril (Salt/Mix)', 'Vanectyl (Salt/Mix)', 'Nedeltran (Salt/Mix)', 'Theralene (Salt/Mix)', 'Vallergan (Salt/Mix)', 'starbld0016703', 'TRIMEPRAZINE [MI]', '(.+/-.)-Alimemazine', '(.+/-.)-Trimeprazine', 'ALIMEMAZINE [HSDB]', 'TRIMEPRAZINE [VANDF]', '10-(3-Dimethylamino-2-methylpropyl)phenothiazine', 'SCHEMBL18993', '(+/-)-ALIMEMAZINE', 'ALIMEMAZINE [WHO-DD]', '(+/-)-TRIMEPRAZINE', 'GTPL7237', 'N,N,2-trimethyl-3-phenothiazin-10-yl-propan-1-amine', 'DTXSID9023708', 'ZZHLYYDVIOPZBE-UHFFFAOYSA-N', 'WDC60388', 'BDBM50062261', 'AKOS015963415', 'DB01246', 'QTL1_000086', 'AC-19920', 'HY-12752', 'SBI-0051545.P002', 'AB00053560', 'CS-0012341', 'NS00008423', 'C07172', 'D07125', 'AB00053560_08', 'EN300-18553889', 'L000989', '10-[2-Methyl-3-(dimethylamino)propyl]phenothiazine', 'Q2623251', 'BRD-A49225603-045-05-0', 'Dimethyl-(2-methyl-3-phenothiazin-10-yl-propyl)-amine', '10H-PHENOTHIAZINE-10-PROPANAMINE N,N,.BETA.-TRIMETHYL-', 'N,N,2-Trimethyl-3-(10H-phenothiazin-10-yl)-1-propanamine #', 'Trimeprazine tartrate', 'Alimemazine tartrate', 'Alimemazine hemitartrate', '4330-99-8', 'Panectyl', 'Vallergan', 'Repeltin', 'Therafene', 'Theralene', 'Vanectyl', 'Trimeprazine hemitartrate', 'Alimemazin (RR)-tartrat', 'Methylpromazine Tartrate', 'UNII-362NW1LD6Z', '362NW1LD6Z', 'SKF 5277', 'EINECS 224-368-9', 'Trimeprazine tartrate (USP)', 'Trimeprazine tartrate [USP]', 'Trimeprazine Hemitartrate Salt', 'NSC 757358', 'Theralen', '10-(3-(Dimethylamino)-2-methylpropyl)phenothiazine tartrate (2:1)', '10H-Phenothiazine-10-propanamine N,N,beta-trimethyl-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1)', 'ALIMEMAZINE TARTRATE (MART.)', 'ALIMEMAZINE TARTRATE [MART.]', 'NSC-17475', 'Phenothiazine, 10-(3-(dimethylamino)-2-methylpropyl)-, tartrate (2:1)', 'NSC-757358', 'TRIMEPRAZINE TARTRATE (USP IMPURITY)', 'TRIMEPRAZINE TARTRATE [USP IMPURITY]', 'TRIMEPRAZINE TARTRATE (USP MONOGRAPH)', 'TRIMEPRAZINE TARTRATE [USP MONOGRAPH]', 'ALIMEMAZINE HEMITARTRATE (EP MONOGRAPH)', 'ALIMEMAZINE HEMITARTRATE [EP MONOGRAPH]', 'DTXCID1025560', '10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine tartrate (2:1)', 'Alimezine (TN)', 'Alimemazinehemitartrate', 'Alimemazine tartrate (JP17)', 'SCHEMBL719590', 'AJZJIYUOOJLBAU-CEAXSRTFSA-N', 'Alimemazine for system suitability', 'ALIMEMAZINE TARTRATE [JAN]', 'TRIMEPRAZINE TARTRATE [MI]', 'MFCD00242594', 's5730', 'TRIMEPRAZINE TARTRATE [VANDF]', 'ALIMEMAZINE TARTRATE [WHO-DD]', 'AKOS037649218', 'CCG-270431', 'BS-17283', 'TRIMEPRAZINE TARTRATE [GREEN BOOK]', 'TRIMEPRAZINE TARTRATE [ORANGE BOOK]', 'D02245', 'T70916', 'Q27256512', 'Trimeprazine Tartrate 1.0 mg/ml in Methanol (as free base)', '10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine Tartrate', '2,3-dihydroxybutanedioic acid;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine', '10H-PHENOTHIAZINE-10-PROPANAMINE N,N,.BETA.-TRIMETHYL-, (R-(R*,R*))-2,3-DIHYDROXYBUTANEDIOATE (2:1)', 'trimeprazine', 'Alimemazine hemitartrate', '4330-99-8']	298.15037	3.5097600000000027	positive	mcedrug	pluskal_fda_drugs_5005_F14_id
TYQXKHPOXXXCTP-CSLYCKPJSA-N	TYQXKHPOXXXCTP	CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C	CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C	Erythromycin propionate	"['Erythromycin propionate', '134-36-1', 'Propionylerythromycin', ""Erythromycin 2'-propionate"", ""Erythromycin, 2'-propanoate"", ""erythromycin 2'-propanoate"", ""Erythromycin, 2'-propionate"", ""erythromycin A 2'-propanoate"", 'Erythromycin propionate [USAN]', 'Monopropionylerythromycin', 'HB75CIT999', 'DTXSID9022994', 'CHEBI:48913', '[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate', 'DTXCID302994', 'Erythromycin propionate (USAN)', '(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione', 'CAS-134-36-1', 'UNII-HB75CIT999', 'EINECS 205-140-8', 'erythromycin-estolate', 'Spectrum_001189', 'Spectrum2_001435', 'Spectrum3_001465', 'Spectrum4_000434', 'Spectrum5_001157', 'NCGC00094921-01', 'ERYTHROMYCINPROPIONATE', 'BSPBio_002989', 'KBioGR_000788', 'KBioSS_001669', 'DivK1c_000009', 'SCHEMBL153012', 'SPBio_001570', 'CHEMBL2220427', 'KBio1_000009', 'KBio2_001669', 'KBio2_004237', 'KBio2_006805', 'KBio3_002489', 'NINDS_000009', 'ERYTHROMYCIN PROPIONATE [MI]', 'Tox21_113189', 'Tox21_113189_1', 'ERYTHROMYCIN PROPIONATE [WHO-DD]', 'IDI1_000009', 'NCGC00179619-06', 'SBI-0051676.P002', 'NS00011666', 'D02525', 'AB00053610_02', 'SR-01000872590', 'SR-01000872590-1', 'BRD-K39746403-084-01-5', 'Q27121386', ""Erythromycin, 2'-(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((2- propanoate-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione"", 'Erythromycin estolate', '3521-62-8', 'Erythromycin propionate', 'Erythromycin estolate', '3521-62-8']"	789.487456	2.746500000000005	both	mcedrug	pluskal_fda_drugs_5005_F14_id
ZISJNXNHJRQYJO-CMDGGOBGSA-N	ZISJNXNHJRQYJO	CC(C)c1c(O)cc(C=Cc2ccccc2)cc1O	CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O	Benvitimod	['Benvitimod', 'Tapinarof', '79338-84-4', '3,5-Dihydroxy-4-isopropylstilbene', 'Vtama', 'WBI-1001', 'GSK2894512', '3,5-DH4IS', 'WBI 1001', 'GSK-2894512', '3,5-dihydroxy-4-isopropyl-trans-stilbene', '(E)-2-isopropyl-5-styrylbenzene-1,3-diol', '5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol', 'Tapinarof [USAN]', 'UNII-84HW7D0V04', '2-Isopropyl-5-styrylbenzene-1,3-diol', '(E)-2-(1-Methylethyl)-5-(2-phenylethenyl)-1,3-benzenediol', '84HW7D0V04', '115781-08-3', 'Tapinarof (USAN)', 'WB-1001', '1,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)-, (E)-', '1,3-Benzenediol, 2-(1-methylethyl)-5-[(1E)-2-phenylethenyl]-', '1,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)-', '1,3-BENZENEDIOL, 2-(1-METHYLETHYL)-5-((1E)-2-PHENYLETHENYL)-', 'tapinarofum', '5-[(1E)-2-Phenylethen-1-yl]-2-(propan-2-yl)benzene-1,3-diol', '5-((1E)-2-PHENYLETHEN-1-YL)-2-(PROPAN-2-YL)BENZENE-1,3-DIOL', '(E)-Benvitimod', 'Benvitimod (Tapinarof)', 'TAPINAROF [INN]', 'TAPINAROF [WHO-DD]', '5-[(1E)-2-phenylethenyl]-2-(propan-2-yl)benzene-1,3-diol', 'SCHEMBL918343', 'CHEMBL259571', 'GTPL9686', 'CHEBI:215747', 'DTXSID301045262', 'BCP13569', 'EX-A4877', 'BDBM50603566', 'MFCD13193203', 's9700', 'AKOS025296109', 'DB06083', 'AC-36567', 'AS-44364', '1ST163810', 'HY-109044', 'CS-0031487', 'NS00069997', 'D11365', 'A914284', 'Q4634086', '2-(1-methylethyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol', '2-ISOPROPYL-5-[(E)-2-PHENYLETHENYL]BENZENE-1,3-DIOL', '2-(1-METHYLETHYL)-5-((1E)-2-PHENYLETHENYL)-1,3-BENZENEDIOL', 'Benvitimod', 'Tapinarof', '79338-84-4']	254.13068	3.302650000000002	negative	mcedrug	pluskal_fda_drugs_5005_F14_id
ZKLPARSLTMPFCP-OAQYLSRUSA-N	ZKLPARSLTMPFCP	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	Levocetirizine	['Levocetirizine', '130018-77-8', '(R)-cetirizine', '(-)-Cetirizine', 'Xarlin', 'Xazal', 'Cetirizine, (r)-', 'Cetirizine (r)-form', 'Cetirizine, (-)-', 'UNII-6U5EA9RT2O', '6U5EA9RT2O', 'Acetic acid, (2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-', 'DTXSID60156294', 'levocetrizine', '2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid', 'LEVOCETIRIZINE (MART.)', 'LEVOCETIRIZINE [MART.]', '(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid', 'Levocetirizine (dihydrochloride)', '2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid', 'ACETIC ACID, (2-(4-((R)-(4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)', 'Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-', 'SMR000466315', '(R)-2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid', 'levocetirizinum', '(R)-Cetirizine (dihydrochloride)', 'Levocetirizina', 'Vozet', 'R-levocetirizine', '(2-{4-[(R)-(4-Chlorophenyl)phenylmethyl]piperazin-1-yl}ethoxy)acetic acid', 'Levocetirizine [USAN:INN:BAN]', '(2-(4-((R)-(4-CHLOROPHENYL)PHENYLMETHYL)PIPERAZIN-1-YL)ETHOXY)ACETIC ACID', '2-(2-(4-((R)-(4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid', 'Xazal (TN)', 'Levocetirizine [INN]', 'Cetirizine (-) isomer', 'SCHEMBL4914', 'Levocetirizine (USAN/INN)', 'LEVOCETIRIZINE [USAN]', 'MLS000759420', 'MLS001401375', 'BIDD:GT0791', 'LEVOCETIRIZINE [VANDF]', 'Singulair and xyzal combination', 'GTPL1214', 'LEVOCETIRIZINE [WHO-DD]', 'CHEMBL1201191', 'DTXCID1078785', 'BDBM85030', 'CHEBI:94559', 'HCP1102', 'R06AE09', 'ZKLPARSLTMPFCP-OAQYLSRUSA-N', 'HMS2051N10', 'HMS2231M24', 'CETIRIZINE (R)-FORM [MI]', 'HCP 1102', 'HY-B0814', 'PDSP1_000117', 'PDSP1_000269', 'PDSP2_000117', 'PDSP2_000268', 's5864', '(2-(4-((R)-p-chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid', '(2-(4-((R-p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid', 'AKOS016844241', 'CCG-101021', 'DB06282', 'NCGC00263567-04', 'AC-15295', 'CS-0012812', 'NS00071601', 'D07402', 'G13265', 'AB00639972-08', 'A806002', 'EN300-20600167', 'Q421091', 'H230000000', '2-[2-[4-[(R)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid', '2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]acetic acid', '130018-87-0', 'Levocetirizine', 'Levocetirizine (dihydrochloride)', '130018-87-0']	388.15537	3.038780000000001	both	mcedrug	pluskal_fda_drugs_5005_F14_id
OVBPIULPVIDEAO-LBPRGKRZSA-N	OVBPIULPVIDEAO	Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s	['InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s', 'Folic acid', '59-30-3', 'InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s', 'Folic acid', '59-30-3']	441.139681	-0.443969999999999	both	mcedrug	pluskal_fda_drugs_5005_F14_id
DJUFPMUQJKWIJB-UHFFFAOYSA-N	DJUFPMUQJKWIJB	COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1	COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1	Pyronaridine	"['Pyronaridine', '74847-35-1', 'Malaridine', 'Pyronaridine [INN]', ""2-Methoxy-7-chloro-10-(3',5'-bis(pyrrolin-1-ylmethyl)-4'-hydroxyphenylamino)benzo(b)-1,5-naphthyridine"", 'TD3P7Q3SG6', '4-((7-Chloro-2-methoxybenzo(b)-1,5-naphthyridin-10-yl)amino)-2,6-bis(1-pyrrolidinylmethyl)phenol', '4-[(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol', 'Benzonaphthyridine 7351', 'UNII-TD3P7Q3SG6', 'Pyronaridine?', '4-((7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino)-2,6-bis(pyrrolidin-1-ylmethyl)phenol', '4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one', 'PYRONARIDINE [MI]', 'MLS006011911', 'CHEMBL35228', 'PYRONARIDINE [WHO-DD]', 'SCHEMBL247252', 'SCHEMBL1650244', 'BDBM53353', 'GTPL10086', 'DTXSID60996354', 'CHEBI:135951', 'cid_20833062', 'AMY18340', 'BCP19128', 'EX-A2938', 'Malaridine;Benzonaphthyridine 7351', 'ZCA84735', 'MFCD01748123', 'AKOS005518849', 'AT33644', 'DB12975', 'NCGC00246187-01', 'NCGC00246187-02', 'NCGC00246187-06', 'HY-14749', 'Phenol, 4-((7-chloro-2-methoxybenzo(b)-1,5-naphthyridin-10-yl)amino)-2,6-bis(1-pyrrolidinylmethyl)-', 'SMR004703513', 'TS-09141', 'CS-0003536', 'FT-0778221', 'NS00069553', 'AB00876285_04', 'Q7263674', '4-((7-CHLORO-2-METHOXYBENZO(B)(1,5)NAPHTHYRIDIN-10-YL)AMINO)-2,6-BIS((PYRROLIDIN-1-YL)METHYL)PHENOL', '4-({7-chloro-2-methoxy-1H,5H-benzo[b]1,5-naphthyridin-10-yl}imino)-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one', '4-[(7-chloranyl-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one;phosphoric acid', '4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(1-pyrrolidinylmethyl)-1-cyclohexa-2,5-dienone;phosphoric acid', '4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one;phosphoric acid', '4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidinomethyl)cyclohexa-2,5-dien-1-one;phosphoric acid', '4-[(7-chloro-2-methoxy-benzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol', 'Pyronaridine Tetraphosphate', '76748-86-2', 'Pyranoridine phosphate', 'Pyronaridine phosphate', '2T289F9ACO', 'MFCD05863545', 'NSC-759834', 'Phenol, 4-((7-chloro-2-methoxybenzo(b)-1,5-naphthyridin-10-yl)amino)-2,6-bis(1-pyrrolidinylmethyl)-, phosphate (1:4)', '4-((7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino)-2,6-bis(pyrrolidin-1-ylmethyl)phenol tetrakis(phosphate)', '4-[(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;phosphoric acid', 'UNII-2T289F9ACO', 'Pyranaridine tetraphosphate', 'Pyronaridine tetraphosphate?', 'CHEMBL2095224', 'DTXSID00998059', 'HMS3264M16', 'BCP21166', 'EX-A2856', 'HY-14749A', 'AKOS030255097', 'AKOS030504480', 'AT33643', 'CCG-213813', 'NSC 759834', 'PYRONARIDINE PHOSPHATE [WHO-DD]', 'PYRONARIDINE TETRAPHOSPHATE [MI]', 'CS-0028971', 'Pyronaridine tetraphosphate, >=95% (HPLC)', 'Q27255560', ""2-Methoxy-7-chloro-10[3',5'-bis(pyrrolidinyl-1-methyl-)4'-hydroxyphenyl]aminobenzyl-(b)-1,5-naphthyridine tetraphosphate"", '4-(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-ylamino)-2,6-bis(pyrrolidin-1-ylmethyl)phenol tetrakis(phosphate)', 'PHENOL, 4-((7-CHLORO-2-METHOXYBENZO(B)-1,5-NAPHTHYRIDIN-10-YL)AMINO)-2,6-BIS(1-PYRROLIDINYLMETHYL)-, PHOSPHATE (1:4) (SALT)', 'Phosphoric acid--4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis[(pyrrolidin-1-yl)methyl]cyclohexa-2,5-dien-1-one (4/1)', 'Pyronaridine (tetraphosphate)', 'Pyronaridine', 'Pyronaridine (tetraphosphate)', '76748-86-2']"	517.224453	3.433500000000002	positive	mcedrug	pluskal_fda_drugs_5005_F14_id
OXBBIHZWNDPBMQ-UHFFFAOYSA-N	OXBBIHZWNDPBMQ	OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1	OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1	Decloxizine	['Decloxizine', '3733-63-9', '2-(2-(4-Benzhydrylpiperazin-1-yl)ethoxy)ethanol', 'Decloxizine [INN]', 'UCB 1402', 'Ethanol, 2-[2-[4-(diphenylmethyl)-1-piperazinyl]ethoxy]-', '1-Benzhydryl-4-(2-(2-hydroxyethoxy)ethyl)piperazine', 'UCB-1402', '2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethanol', 'NSC-289116', 'Decloxizine-d8Dihydrochloride', '919C49XAYD', '2-(2-(4-Benzhydryl-1-piperazinyl)ethoxy)ethanol', '2-(2-((4-Diphenylmethyl)-1-piperazinyl)ethoxy)ethanol', '1-(Diphenylmethyl)-4-(2-(2-hydroxyethoxy)ethyl)piperazine', '1-Benzhydryl-4-[2-(2-hydroxyethoxy)ethyl]piperazine', '2-{2-(4-(Diphenylmethyl)-1-piperazinyl)ethoxy}ethanol', 'Decloxizina', 'Decloxizinum', 'Ethanol, 2-(2-(4-(diphenylmethyl)-1-piperazinyl)ethoxy)-', 'Decloxizinum [INN-Latin]', 'Decloxizina [INN-Spanish]', '2-[2-(4-benzhydryl-1-piperazinyl)ethoxy]ethanol', '2-(2-(4-diphenylmethyl-piperazin-1-yl)-ethoxy]-ethanol', '2-[2-(4-diphenylmethyl-piperazin-1-yl)-ethoxy]-ethanol', '2-[2-[(4-Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol', '2-[2-[4-(diphenylmethyl)-1-piperazinyl]ethoxy]ethanol', 'NSC 289116', 'BRN 0306385', '1-(Diphenylmethyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine', 'UNII-919C49XAYD', 'Decloxazine', '2-(2-(4-(DIPHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)ETHANOL', 'C21H28N2O2', 'DECLOXIZINE [WHO-DD]', '4-23-00-00103 (Beilstein Handbook Reference)', '2-2-(4-(Diphenylmethyl)-1-piperazinyl)ethoxyethanol', 'SCHEMBL2110441', 'CHEMBL2106665', 'DTXSID40190777', 'OXBBIHZWNDPBMQ-UHFFFAOYSA-N', 'DECLOXIZINE [USP IMPURITY]', 'MFCD00869150', 'NSC289116', 'AKOS003589076', 'CS-3425', 'WLN: T6N DNTJ AYR&R& D2O2Q', 'AC-12147', 'HY-17582', 'A6390', 'F15141', 'Q27271389', '4-(diphenylmethyl)-1-[2-(2-hydroxyethoxy)ethyl]piperazine', 'HYDROXYZINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'Decloxizine (dihydrochloride)', '13073-96-6', 'Decloxizine', 'Decloxizine (dihydrochloride)', '13073-96-6']	340.215078	2.29308	positive	mcedrug	pluskal_fda_drugs_5005_F14_id
RHDJRPPFURBGLQ-UHFFFAOYSA-N	RHDJRPPFURBGLQ	Cc1c(C)c(Cc2cnc[nH]2)ccc1	Cc1c(C)c(Cc2cnc[nH]2)ccc1	DETOMIDINE	"['DETOMIDINE', '76631-46-4', '5-[(2,3-dimethylphenyl)methyl]-1H-imidazole', '4-(2,3-Dimethylbenzyl)-1H-imidazole', 'Detomidinum', 'Detomidina', 'UNII-7N8K34P2XH', '4-(2,3-DIMETHYL-BENZYL)-1H-IMIDAZOLE', '4-(2,3-Dimethylbenzyl)imidazol', '4-(2,3-Dimethylbenzyl)imidazole', 'Detomidinum [INN-Latin]', 'Detomidina [INN-Spanish]', '7N8K34P2XH', '1H-Imidazole, 4-((2,3-dimethylphenyl)methyl)-', 'DTXSID00227457', 'Detomidine (INN)', 'DETOMIDINE [INN]', 'Detomidinum (INN-Latin)', 'Detomidina (INN-Spanish)', '1H-IMIDAZOLE, 4-((2,3-DIMETHYLPHENYL)METHYL)', 'Detomidine [INN:BAN]', 'NCGC00182057-02', 'Dexdor (T)', 'DETOMIDINE [MI]', 'SCHEMBL247340', 'CHEMBL2110829', 'DTXCID00149948', 'BCP29001', 'HY-B0163', ""4-(2',3'-Dimethylbenzyl)imidazole"", 'AKOS006271731', 'AKOS040745170', 'CS-1995', 'DB11556', 'SB38652', '4-(2,3-Dimethylbenzyl)-1H-imidazole #', '4721B', 'FT-0601981', 'NS00015400', 'NS00134282', '4-(2,3-Dimethylbenzyl)imidazole hydrochloride', 'D07795', 'AB01566879_01', 'A917401', 'EN300-27192520', 'SR-01000945281', 'Q3045367', 'SR-01000945281-1', '1H-Imidazole, 4-((2,3-dimethylphenyl)methyl)-;4-(2,3-Dimethylbenzyl)imidazol;Detomidina;4-(2,3-Dimethylbenzyl)-1H-imidazole', 'DETOMIDINE HYDROCHLORIDE', '90038-01-0', 'Detomidine HCl', 'Domosedan', 'MPV-253 AII', 'Detomidine hydrochloride [USAN]', 'Detomidine (hydrochloride)', 'UNII-95K4LKB6QE', '95K4LKB6QE', '4-(2,3-Dimethylbenzyl)imidazole monohydrochloride', '5-(2,3-Dimethylbenzyl)-1H-imidazole Hydrochloride', 'DTXSID7048661', '5-[(2,3-dimethylphenyl)methyl]-1H-imidazole hydrochloride', ""4-(2',3'-Dimethylbenzyl)imidazole hydrochloride"", '4-((2,3-Dimethylphenyl)methyl)-1H-imidazole hydrochloride', 'DTXCID0028587', '1H-Imidazole, 4-((2,3-dimethylphenyl)methyl)-, monohydrochloride', '1H-Imidazole, 4-[(2,3-dimethylphenyl)methyl]-, monohydrochloride', '4-(2,3-dimethylbenzyl)-1h-imidazole hydrochloride', 'MFCD17292784', 'DETOMIDINE HYDROCHLORIDE FOR VETERINARY USE', 'Detomidine hydrochloride (USAN)', 'Dormosedan', 'DETOMIDINE HYDROCHLORIDE (MART.)', 'DETOMIDINE HYDROCHLORIDE [MART.]', 'CAS-90038-01-0', 'detomidine monohydrochloride', '4-[(2,3-dimethylphenyl)methyl]-1H-imidazole hydrochloride', 'Detomequin', 'Detomised', 'Dormosedan Gel', 'DETOMIDINE HYDROCHLORIDE FOR VETERINARY USE (EP MONOGRAPH)', 'DETOMIDINE HYDROCHLORIDE FOR VETERINARY USE [EP MONOGRAPH]', 'DormosedanSterile', '5-(2,3-Dimethylbenzyl)imidazole Hydrochloride', '4-(2,3-DIMETHYLBENZYL)-1H-IMIDAZOLE HCL', 'SCHEMBL203174', 'CHEMBL2106210', 'HY-B0163A', 'AMY6987', 'OIWRDXKNDCJZSM-UHFFFAOYSA-N', 'BCP06805', 'Tox21_113020', 'AC-309', 'DETOMIDINE HYDROCHLORIDE [MI]', 's2092', 'AKOS024464193', 'AKOS025149295', 'Tox21_113020_1', 'AS-2744', 'CCG-266742', 'CS-1996', 'SB39723', 'NCGC00182057-03', 'SY046831', 'D4331', 'DETOMIDINE HYDROCHLORIDE [GREEN BOOK]', 'FT-0666296', 'SW219456-1', 'D03702', '4-[(2,3-dimethylbenzyl)]imidazole hydrochloride', 'EN300-7411920', '5-[(2,3-Dimethylphenyl)methyl]-1h-imidazole hcl', 'A854060', ""4-(2'',3''-Dimethylbenzyl)imidazole hydrochloride"", 'J-516575', 'Q27271799', 'Z2756516861', '4-(2,3-Dimethylbenzyl)-1H-imidazole hydrochloride (1:1)', '5-[(2,3-dimethylphenyl)methyl]-1H-imidazole;hydrochloride', 'Detomidine hydrochloride;  MPV-253 HCl; MPV 253 HCl; MPV253 HCl', '4-[(2,3-Dimethylphenyl)methyl]-1H-imidazole monohydrochloride;Detomidine HCl', 'DETOMIDINE', 'Detomidine (hydrochloride)', '90038-01-0']"	186.115698	2.3985000000000003	positive	mcedrug	pluskal_fda_drugs_5005_F14_id
KSMRODHGGIIXDV-YFKPBYRVSA-N	KSMRODHGGIIXDV	CC(=O)NC(CCC(N)=O)C(=O)O	CC(=O)N[C@@H](CCC(N)=O)C(=O)O	Aceglutamide	['Aceglutamide', 'N-Acetyl-L-glutamine', '2490-97-3', 'N-Acetylglutamine', 'L-Glutamine, N2-acetyl-', 'L-Glutamine, N-acetyl-', 'acetyl-l-glutamine', 'N2-Acetyl-L-glutamine', 'Nalpha-Acetyl-L-glutamine', '(S)-2-Acetamido-5-amino-5-oxopentanoic acid', 'Aceglutamid', 'Acetylglutamine', 'N2-acetylglutamine', 'Aceglutamide [INN]', 'Ac-Gln-OH', 'Ac-L-Gln-OH', 'Glutamine, N2-acetyl-, L-', 'acetyl glutamine', 'L-2-Acetamidoglutaramic acid', 'NSC 186896', 'N~2~-ACETYL-L-GLUTAMINE', '.alpha.-N-Acetyl-L-glutamine', 'DTXSID2048959', 'CHEBI:21553', '(2S)-2-acetamido-5-amino-5-oxopentanoic acid', 'Aceglutamide (INN)', 'MFCD00038159', '01J18G9G97', 'N-alpha-Acetyl-L-glutamine', '(2S)-4-carbamoyl-2-acetamidobutanoic acid', 'Acutil-S', 'Aceglutamidum [INN-Latin]', 'alpha-N-Acetyl-L-glutamine', 'Aceglutamida [INN-Spanish]', 'Aceglutamida', 'Aceglutamidum', 'DTXCID301384696', 'Glutamine, N-acetyl-', 'NLQ', 'CAS-2490-97-3', 'UNII-01J18G9G97', 'NSC-186896', 'NCGC00183120-01', 'EINECS 219-647-7', 'NEURAMINA', 'ACUTIL S', 'L-N2-acetyl-Glutamine', 'a-N-Acetyl-L-glutamine', 'ACEGLUTAMIDE [MI]', '|A-N-Acetyl-L-glutamine', 'N-|A-Acetyl-L-glutamine', 'NN(2)-acetyl-L-glutamine', 'ACEGLUTAMIDE [MART.]', 'ACEGLUTAMIDE [WHO-DD]', 'SCHEMBL287578', 'N- alpha -Acetyl-L-glutamine', 'N-.alpha.-Acetyl-L-glutamine', 'ACETYL GLUTAMINE [INCI]', 'CHEMBL1234757', 'HMS3264M12', 'HMS3885H06', 'Pharmakon1600-01502368', 'HY-B1065', 'Tox21_113393', 'NSC760141', 's4512', 'AKOS010366647', 'AKOS015837750', 'Tox21_113393_1', 'AM81761', 'CCG-266483', 'CS-4621', 'DB04167', 'NSC-760141', 'NCGC00344533-01', '-N-Acetyl-L-glutamine;N2-Acetylglutamine', 'AS-12782', 'A0784', 'NS00013335', 'D07063', 'D78076', 'AB00694277_03', 'EN300-7399047', 'PENTAKIS(N(SUP 2)-ACETYL-L-GLUTAMINATO)', 'A817539', '(2S)-2-(acetylamino)-5-amino-5-oxopentanoic acid', 'J-523437', 'W-107275', 'Q63390525', 'Z756456072', '(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoic acid', 'F1F2182D-A535-4374-AF94-9D900EC2161E', 'Aceglutamide', 'Aceglutamide', '2490-97-3']	188.079707	-1.1587999999999987	both	mcedrug	pluskal_fda_drugs_5005_F15_id
LDMWSLGGVTVJPG-UHFFFAOYSA-N	LDMWSLGGVTVJPG	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	minaprine	['minaprine', '25905-77-5', 'Cantor', 'Minaprinum', 'Minaprina', 'Minaprinum [INN-Latin]', 'Minaprina [INN-Spanish]', 'AGR 1240', 'N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine', '4-Morpholineethanamine, N-(4-methyl-6-phenyl-3-pyridazinyl)-', '4-Methyl-3-(2-morpholinoethylamino)-6-phenylpyridazin', 'Agr-1240', '4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine', '4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine', '00U7GX0NLM', 'CB-30038', '4-methyl-N-(2-morpholinoethyl)-6-phenylpyridazin-3-amine', 'CHEMBL278819', 'CHEBI:51038', '25905-77-5 (free base)', 'Brantur', '4-[2-[(4-Methyl-6-phenyl-3-pyridazinyl)amino]ethyl]morpholine', '4-methyl-N-[2-(morpholin-4-yl)ethyl]-6-phenylpyridazin-3-amine', 'CHEMBL536932', 'Cantor (TN)', 'CB 30038', 'Minaprine (USAN/INN)', 'EINECS 247-329-8', 'CAS-25953-17-7', 'UNII-00U7GX0NLM', 'Minaprine [USAN:INN:BAN]', 'Spectrum_001334', 'MINAPRINE [INN]', 'MINAPRINE [MI]', 'MINAPRINE [USAN]', 'Prestwick0_000066', 'Prestwick1_000066', 'Prestwick2_000066', 'Prestwick3_000066', 'Spectrum2_001407', 'Spectrum3_001445', 'Spectrum4_000418', 'Spectrum5_001593', 'MINAPRINE [WHO-DD]', 'SCHEMBL49371', 'BSPBio_000251', 'BSPBio_002909', 'KBioGR_000716', 'KBioSS_001814', 'DivK1c_000063', 'SPBio_001454', 'SPBio_002172', 'BPBio1_000277', 'DTXSID5048477', 'KBio1_000063', 'KBio2_001814', 'KBio2_004382', 'KBio2_006950', 'KBio3_002409', 'NINDS_000063', 'HY-B0884', '(R)-benzyl2-oxooxetan-3-ylcarbamate', 'BDBM50074289', 'AKOS024287006', 'CS-4346', 'DB00805', 'IDI1_000063', 'NCGC00016795-01', 'NCGC00016795-02', 'NCGC00016795-03', 'NCGC00016795-04', 'TS-07640', 'SBI-0051647.P002', 'AB00053599', 'NS00003076', 'D05039', 'AB00053599_13', 'EN300-18531463', 'L001202', 'Q6863173', 'BRD-K02867583-300-05-5', 'BRD-K02867583-300-06-3', '3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine', '4-Methyl-N-[2-(4-morpholinyl)ethyl]-6-phenyl-3-pyridazinamine #', '(4-Methyl-6-phenyl-pyridazin-3-yl)-(2-morpholin-4-yl-ethyl)-amine; hydrochloride', 'Minaprine (dihydrochloride)', '25953-17-7', 'minaprine', 'Minaprine (dihydrochloride)', '25953-17-7']	298.179361	1.3807799999999997	positive	mcedrug	pluskal_fda_drugs_5005_F15_id
STZYTFJPGGDRJD-FJJJPKKESA-N	STZYTFJPGGDRJD	C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	Retapamulin	['Retapamulin', '224452-66-8', 'Altabax', 'Altargo', 'SB-275833', 'SB 275833', 'SB275833', 'Rebapamulin', '4MG6O8991R', 'NSC-759885', '[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]acetate', 'Acetic acid, (((3-exo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl)thio)-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester', 'UNII-4MG6O8991R', 'Retapamulin [USAN:INN:BAN]', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopenta(8)annulen-8-yl (((1R,3s,5S)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl)sulfanyl)acetate', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopenta[8]annulen-8-yl [[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl]acetate', 'RETAPAMULIN [MI]', 'RETAPAMULIN [INN]', 'RETAPAMULIN [USAN]', 'RETAPAMULIN [VANDF]', 'CHEMBL1658', 'RETAPAMULIN [MART.]', 'RETAPAMULIN [WHO-DD]', 'SCHEMBL365459', 'RETAPAMULIN [EMA EPAR]', 'SCHEMBL23977320', 'GTPL11035', 'RETAPAMULIN [ORANGE BOOK]', 'CHEBI:166679', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-2-(exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ylsulfanyl)acetic acid 5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinylperhydro-3a,9-propanocyclopentacycloocten-8-yl ester', 'MFCD11045316', 's4056', 'AKOS016008865', 'AKOS030485971', 'CCG-269837', 'CS-0618', 'DB01256', 'NSC 759885', 'NCGC00386248-01', 'AC-26826', 'AS-11455', 'HY-17010', 'AB01566905_01', 'EN300-7404368', 'A851322', 'Q7316645', 'BRD-K33082088-001-03-3', '(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,1,8]tetradecan-6-yl 2-{[(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate', '(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate', '(3aR,4R,5R,7S,8S,9R,9aS,12R)-8-Hydroxy-4,7,9,12-tetramethyl-5-((3-(((3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thio)prop-1-en-2-yl)oxy)-7-vinyloctahydro-4,9a-propanocyclopenta[8]annulen-3(3aH)-one', '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate', '[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulanyl]acetate', 'Retapamulin', 'Retapamulin', '224452-66-8']	517.32258	5.251300000000007	both	mcedrug	pluskal_fda_drugs_5005_F15_id
FBHSPRKOSMHSIF-GRMWVWQJSA-N	FBHSPRKOSMHSIF	CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	DEFLAZACORT	"['DEFLAZACORT', '14484-47-0', 'Azacort', 'Calcort', 'Emflaza', 'Flantadin', 'Oxazacort', 'Lantadin', 'Deflan', 'Deflazacortum', 'Enzocort', 'Cortax', 'MDL 458', 'DL-458-IT', 'MDL-458', 'UNII-KR5YZ6AE4B', 'KR5YZ6AE4B', 'L-5458', 'MDL458', 'DTXSID9020378', 'EINECS 238-483-7', 'Deflazacortum [INN-Latin]', 'DTXCID10378', 'MFCD00866106', 'Dezacor', 'Deflazacortum (INN-Latin)', 'DEFLAZACORT (MART.)', 'DEFLAZACORT [MART.]', 'DEFLAZACORT (USP-RS)', 'DEFLAZACORT [USP-RS]', ""2-((6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS)-7-hydroxy-6a,8a,10-trimethyl-4-oxo-1,2,4,6a,6b,7,8,8a,11a,12,12a,12b-dodecahydro-8bH-naphtho[2',1':4,5]indeno[1,2-d]oxazol-8b-yl)-2-oxoethyl acetate"", 'Decortil', 'Deflanil', 'Deflazacort (Calcort)', 'CAS-14484-47-0', 'Deflazacort [USAN:INN:BAN]', ""(11beta,16beta)-21-(Acetyloxy)-11-hydroxy-2'-methyl-5'H-pregna-1,4-dieno(17,16-d)oxazole-3,20-dione"", ""(11beta,16beta)-21-(acetyloxy)-11-hydroxy-2'-methyl-5'H-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione"", 'Emflaza (TN)', 'DEFLAZACORT [MI]', 'DEFLAZACORT [INN]', 'Deflazacort (USAN/INN)', 'DEFLAZACORT [USAN]', 'SCHEMBL4018', 'DEFLAZACORT [WHO-DD]', 'DL-458IT', 'GTPL9477', 'CHEMBL1201891', 'Deflazacort, >=98% (HPLC)', 'DEFLAZACORT [ORANGE BOOK]', 'H02AB13', 'CHEBI:135720', 'HMS3714D15', '[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate', 'BCP08474', 'Tox21_112506', 'Tox21_301415', 's1888', 'AKOS015895199', 'Tox21_112506_1', 'CCG-220817', 'DB11921', 'KS-1158', 'NCGC00255189-01', 'NCGC00263521-01', ""11beta,21-Dihydroxy-2'-methyl-5'betaH-pregna-1,4-dieno(17,16-d)oxazole-3,20-dione 21-acetate"", ""2-[(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-4a,6a,8-trimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-6b-yl]-2-oxoethyl acetate"", 'HY-13609', 'D4523', 'NS00004176', 'D03671', 'T70289', 'AB01274724-01', 'AB01274724_02', 'EN300-24137083', 'Q779118', 'Q-101371', '3-AMINO-3-(4-CHLORO-3-NITRO-PHENYL)-PROPIONICACID', 'Deflazacort, United States Pharmacopeia (USP) Reference Standard', ""11b,21-Dihydroxy-2'-methyl-5'bH-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione 21-acetate"", ""11.BETA.,21-DIHYDROXY-2'-METHYL-5'.BETA.H-PREGNA-1,4-DIENO(17,16-D)OXAZOLE-3,20-DIONE 21-ACETATE"", ""11beta,21-dihydroxy-2'-methyl-5'betaH-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione 2'-acetate"", ""2-((6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS)-7-hydroxy-6a,8a,10-trimethyl-4-oxo-2,4,6a,6b,7,8,8a,8b,11a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d]oxazol-8b-yl)-2-oxoethyl acetate"", '2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate', ""5'-beta-H-Pregna-1,4-dieno(17,16-d)oxazole-3,20-dione, 11-beta,21-dihydroxy-2'-methyl-, 21-acetate"", ""5'H-PREGNA-1,4-DIENO(17,16-D)OXAZOLE-3,20-DIONE, 21-(ACETYLOXY)-11-HYDROXY-2'-METHYL-, (11.BETA.,16.BETA.)-"", ""5'H-Pregna-1,4-dieno(17,16-d)oxazole-3,20-dione, 21-(acetyloxy)-11-hydroxy-2'-methyl-, (11beta,16beta)-"", ""pregna-1,4-diene-11beta,21-diol-3,20-dione[17alpha,16alpha-d]-2'-methyloxazoline 21-acetate"", 'DEFLAZACORT', 'Deflazacort', '14484-47-0']"	441.215138	2.5632	both	mcedrug	pluskal_fda_drugs_5005_F15_id
OTBXOEAOVRKTNQ-UHFFFAOYSA-N	OTBXOEAOVRKTNQ	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	Anagrelide (hydrochloride)	['Anagrelide (hydrochloride)', '58579-51-4', 'Anagrelide (hydrochloride)', 'Anagrelide (hydrochloride)', '58579-51-4']	254.996617	1.68178	positive	mcedrug	pluskal_fda_drugs_5005_F15_id
BGRJTUBHPOOWDU-NSHDSACASA-N	BGRJTUBHPOOWDU	CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1	Levosulpiride	['Levosulpiride', '23672-07-3', '(S)-(-)-sulpiride', '(-)-Sulpiride', 'Levopraid', 'S-(-)-Sulpiride', 'Levopride', 'Levobren', 'L-Sulpiride', '(S)-sulpiride', 'lesuride', 'Levosulpirida', 'Levosulpiridum', 'Levosulpiride [INN]', 'N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-sulfamoylbenzamide', 'RV-12309', 'Sulpiride l-form', 'Sulpiride, (s)-', 'Sulpiride, (-)-', '(S)-(-)-5-aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'JTG7R315LK', 'DTXSID0042583', 'CHEBI:64119', '(-)-N-(((S)-1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide', '(S)-(-)-N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide', '(S)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-methoxy-5-sulfamoylbenzamide', 'S-(-)-N-(1-Ethyl-2-pyrrolidinomethyl)-2-methoxy-5-sulfamoylebenzamide', 'MFCD00055220', 'Levosulpiride (INN)', 'NCGC00024853-05', 'N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide', '(S)-5-Aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'Levosulpiridum [INN-Latin]', 'Levosulpirida [INN-Spanish]', 'DTXCID8022583', 'Nexipride', 'Benzamide, 5-(aminosulfonyl)-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-methoxy-', 'SMR000466366', 'CAS-23672-07-3', 'SULPIRIDE,(+)', 'UNII-JTG7R315LK', 'C15H23N3O4S', 'Levogastrol', 'Sulpiride-l', 'Sulpiride-S', '(S)-N-[(1-Ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide', 'BENZAMIDE, 5-(AMINOSULFONYL)-N-(((2S)-1-ETHYL-2-PYRROLIDINYL)METHYL)-2-METHOXY-', 'Levopraid (TN)', 'CAS-15676-16-1', 'Tocris-0895', 'Sulpiride [L-(-)]', 'Biomol-NT_000030', 'Levosulpiride (Levogastrol)', 'Lopac0_001089', 'SCHEMBL70112', 'GTPL958', 'MLS000759490', 'MLS001424014', 'LEVOSULPIRIDE [MART.]', 'LEVOSULPIRIDE [WHO-DD]', 'SULPIRIDE L-FORM [MI]', 'BPBio1_001221', 'CHEMBL267044', 'BDBM81774', 'BGRJTUBHPOOWDU-NSHDSACASA-N', 'HMS2051A08', 'HMS2089E04', 'HMS2232P10', 'HMS3263I20', 'HMS3266P14', 'HMS3411D20', 'HMS3675D20', 'HMS3884H07', 'HY-B1059', 'Tox21_110933', 'Tox21_501089', 'HB1836', 'PDSP1_000516', 'PDSP1_000620', 'PDSP1_001649', 'PDSP2_000514', 'PDSP2_000616', 's2104', 'AKOS007930553', 'AKOS015897363', 'Tox21_110933_1', 'AC-6821', 'BCP9000853', 'CCG-100847', 'CS-4581', 'KS-5103', 'LP01089', 'NC00097', 'SDCCGSBI-0051059.P002', 'Benzamide, 5-(aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-, (S)-', 'Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoyl-, S-(-)-', 'NCGC00015966-10', 'NCGC00016718-01', 'NCGC00024853-01', 'NCGC00024853-02', 'NCGC00024853-03', 'NCGC00024853-04', 'NCGC00024853-06', 'NCGC00024853-09', 'NCGC00024853-11', 'NCGC00261774-01', 'BL166176', 'BCP0726000072', 'CAS_15676-16-1', '(S)-(-)-Sulpiride, >=98% (titration)', 'EU-0101089', 'I0821', 'NS00076154', 'SW197477-2', 'D07312', 'H11356', 'S 7771', 'AB00639965-06', 'AB00639965-08', 'AB00639965_09', 'EN300-7390775', 'A816834', 'SR-01000076136', 'SR-01000597436', 'J-015181', 'Q1452256', 'SR-01000076136-2', 'SR-01000597436-1', 'BRD-K51671335-001-01-5', 'BRD-K51671335-001-04-9', '(S)-(-)-Sulpiride, VETRANAL(TM), analytical standard', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxy-2-sulfamoyl-benzamide', '(-)-5-Aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'o-ANISAMIDE, N-((1-ETHYL-2-PYRROLIDINYL)METHYL)-5-SULFAMOYL-, (S)-(-)-', '5-HT6 Serotonin Receptor from rat, recombinant, expressed in HEK 293 cells, membrane suspension', 'Levosulpiride', 'Levosulpiride', '23672-07-3']	341.140927	-0.0684299999999972	both	mcedrug	pluskal_fda_drugs_5005_F15_id
ZKLPARSLTMPFCP-UHFFFAOYSA-N	ZKLPARSLTMPFCP	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	cetirizine	['cetirizine', '83881-51-0', 'Cetirizina', 'Cetryn', 'Ziptek', 'Setir', 'Virlix', 'Cetirizinum', 'Cetirizin', 'Hitrizin Film Tablet', 'Cetirizinum [Latin]', 'Cetirizine-D8', 'Cetiderm', '2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid', 'AC-170', 'CETIRIZINE HYDROCHLORIDE', 'Cetirizine (INN)', 'UNII-YO7261ME24', 'CHEBI:3561', '1133210-23-7', 'HSDB 7739', 'YO7261ME24', '2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid', '(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic acid', 'CHEMBL1000', 'DTXSID4022787', 'Cetirizina [Spanish]', 'Cetirizinum (Latin)', '2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid dihydrichloride', '(+/-)-Cetirizine-d4 Dihydrochloride', 'P071', 'Zyrlex', 'CETIRIZINE [INN]', '(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid', 'Acetic acid, (2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-', 'Acetic acid, [2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-', 'Cetirizine [INN:BAN]', '(+/-)-(2-(4-(P-CHLORO-A-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ACETIC ACID', 'ACETIC ACID, (2-(4-((4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)-, (+/-)-', 'Cetiderm (TN)', 'irizine', '(R)-Cetirizine (dihydrochloride)', 'Benaday', 'Cetrizine', 'Humex', '(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid', '[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic acid', 'CETIRIZINE [MI]', 'Prestwick0_000503', 'Prestwick1_000503', 'Prestwick2_000503', 'Prestwick3_000503', 'CETIRIZINE [HSDB]', 'CETIRIZINE [VANDF]', 'SCHEMBL4176', 'TimTec1_002075', 'CETIRIZINE [WHO-DD]', 'BSPBio_000425', 'BSPBio_002302', 'SPBio_002346', 'BPBio1_000469', 'DTXCID802787', 'GTPL1222', 'BDBM22890', 'R06AE07', 'ZKLPARSLTMPFCP-UHFFFAOYSA-N', 'HMS1539O07', 'HMS3259D06', 'HMS3370I19', 'HMS3393N10', 'AMY22576', 'BCP08787', 'BCP28477', 'Cet83881-51-0', '[(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethyl)oxy]acetic acid', '2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic acid', 'Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-', 'AKOS003589059', 'AKOS021729457', 'AC-5545', 'CS-0886', 'DB00341', 'NC00696', 'SDCCGSBI-0206838.P002', 'NCGC00167781-01', 'NCGC00167781-02', 'NCGC00167781-03', 'NCGC00167781-04', 'NCGC00167781-07', 'NCGC00167781-12', 'NCGC00167781-18', 'AS-77105', 'HY-17042', 'SBI-0206838.P001', 'NS00000386', 'EN300-52521', 'C07778', 'D07662', 'E75781', 'L000655', 'Q423075', 'J-005737', 'BRD-A42571354-300-05-4', 'BRD-A42571354-300-07-0', 'Z754931270', '[2-[4-[(4-Chlorophenyl)-phenyl methyl]-1-piperazinyl] ethoxy] acetic acid', '[2-[4-[(4-chlorophenyl)phenylmethyl] 1-piperazinyl]-ethoxy] acetic acid', '[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]-ethoxy]acetic acid', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)aceticacid', 'Cetirizine (dihydrochloride)', '83881-52-1', 'cetirizine', 'Cetirizine (dihydrochloride)', '83881-52-1']	388.15537	3.038780000000001	both	mcedrug	pluskal_fda_drugs_5005_F15_id
NMLMACJWHPHKGR-NCOIDOBVSA-N	NMLMACJWHPHKGR	O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Diquafosol	"['Diquafosol', '59985-21-6', 'UppppU', 'Diquafosol sodium', ""P1,P4-Bis(5'-uridyl) tetraphosphate"", 'INS-365', '[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate', 'Ins 365', 'CHEMBL221326', 'CHEBI:27791', '7828VC80FJ', ""P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate"", 'Diquafosol [INN]', 'Diquafosol [INN:BAN]', 'KPY 998', 'UNII-7828VC80FJ', 'Diquafosol Sodium Salt', 'DIQUAFOSOL [MI]', 'DIQUAFOSOL [WHO-DD]', 'SCHEMBL561378', 'GTPL1736', 'DTXSID40208689', 'BDBM50205413', 'AC-36640', ""URIDINE(5')TETRAPHOSPHO(5')URIDINE"", 'NS00123798', 'C06198', ""P(1),P(4)-bis(uridin-5'-yl) tetraphosphate"", ""P(1),P(4)-bis(uridin-5''-yl) tetraphosphate"", ""P1,P4-Diuridine 5'- Tetraphosphate Sodium Salt"", ""P1,P4-Bis(5''-uridyl) tetrahydrogen tetraphosphate"", 'Q5280143', ""P1, P4-DI(URIDINE 5'-TETRAPHOSPHATE), TETRASODIUM SALT"", ""P1,P4-DI(URIDINE 5'-TETRAPHOSPHATE), TETRASODIUM SALT"", ""Uridine 5'-(Pentahydrogen Tetraphosphate), P'''->5'-Ester with Uridine Sodium Salt"", ""URIDINE, 5'-(PENTAHYDROGEN TETRAPHOSPHATE), P'''->5'-ESTER WITH URIDINE"", '[[(2R,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]o', '[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate', '{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid', 'Diquafosol (tetrasodium)', '211427-08-6', 'Diquafosol', 'Diquafosol (tetrasodium)', '211427-08-6']"	789.99383	-0.5906400000000003	missing	mcedrug	pluskal_fda_drugs_5005_F15_id
QBKSWRVVCFFDOT-UHFFFAOYSA-N	QBKSWRVVCFFDOT	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	gossypol	"['gossypol', '303-45-7', '90141-22-3', '(-)-Gossypol', 'Pogosin', '(+)-Gossypol', 'Tash 1', '(R)-Gossypol', '(R)-(-)-Gossypol', 'No Fertil', '20300-26-9', 'AT 101', '(+/-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'BL 193', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", 'AT101', 'NSC 56817', 'Gossypol, (R)-', 'Gossypol, (S)-', 'NSC56817', 'NSC-56817', 'XNA7DR63CQ', 'NSC-624336', 'BRN 1917878', '8DY2X8LXW4', 'CHEMBL51483', 'KAV15B369O', 'DTXSID5023110', '303-45-7 (free)', ""2,2'-bi[8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene]"", ""2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", 'BL-193', 'MFCD00017352', 'NSC624336', 'NSC-726190', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-, (+)-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde', 'NCGC00016423-03', 'CAS-303-45-7', 'racemic-Gossypol', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde,1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", '4-08-00-03754 (Beilstein Handbook Reference)', 'DTXCID803110', '(+-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'Gossypol Sodium Salt', 'CCRIS 2689', 'Gissypol, (R)-', 'NSC-19048', 'Sodium Salt, Gossypol', '(S)-(+)-Gossypol', 'Gossypol, (+)-Isomer', 'Gossypol, (-)-Isomer', 'SR-01000597521', 'C30H30O8', 'Gossypol Dipotassium Salt', 'UNII-XNA7DR63CQ', 'Gossypol, (+-)-Isomer', 'Dipotassium Salt, Gossypol', 'UNII-8DY2X8LXW4', 'NSC 624336', 'ssypol', 'UNII-KAV15B369O', 'Thespesin', 'AI3-22957', 'HSDB 7872', 'Gossypol, 4', '(S)-Gossypol', 'GO3', 'Prestwick_1031', 'R-(-)-gossypol', 'Pogosin; AT101', 'Spectrum_000359', 'Spectrum_001521', 'Tocris-1964', 'ST065835', 'SpecPlus_000602', 'GOSSYPOL [MI]', 'GOSSYPOL [VANDF]', 'GOSSYPOL, R-', '1189561-66-7', 'Prestwick0_000677', 'Prestwick1_000677', 'Prestwick2_000677', 'Prestwick3_000677', 'Spectrum2_001472', 'Spectrum2_001624', 'Spectrum3_001102', 'Spectrum3_001516', 'Spectrum4_000846', 'Spectrum4_001931', 'Spectrum5_000693', 'Spectrum5_001035', ""8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", 'GOSSYPOL [MART.]', 'Gossypol from cotton seeds', 'UPCMLD-DP103', 'NCIMech_000271', 'cid_3503', 'SCHEMBL3939', 'BSPBio_000773', 'BSPBio_002804', 'BSPBio_003191', 'GOSSYPOL, (+)-', 'KBioGR_001451', 'KBioGR_002303', 'KBioSS_000839', 'KBioSS_002001', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (-)-"", 'MLS000028490', 'DivK1c_000173', 'DivK1c_006698', 'GOSSYPOL R-FORM [MI]', 'GOSSYPOL S-FORM [MI]', 'SPECTRUM1504019', 'SPBio_001423', 'SPBio_001687', 'SPBio_002694', 'BPBio1_000851', 'cid_227456', 'GTPL4204', 'UPCMLD-DP103:001', 'UPCMLD-DP103:002', 'BDBM23223', 'BDBM46555', 'KBio1_000173', 'KBio1_001642', 'KBio2_000839', 'KBio2_002001', 'KBio2_003407', 'KBio2_004569', 'KBio2_005975', 'KBio2_007137', 'KBio3_002024', 'KBio3_002691', 'EX-A068', 'NINDS_000173', 'QBKSWRVVCFFDOT-UHFFFAOYSA-N', 'HMS1570G15', 'HMS2097G15', 'HMS3262J15', 'HMS3268O22', 'HMS3413L10', 'HMS3651C18', 'HMS3677L10', 'HMS3868F13', '(+/-)-Gossypol from cotton seeds', 'BCP03607', 'Tox21_110434', 'Tox21_500847', 'CCG-35400', 'HB0304', 'NSC726190', 'NSC728875', 's6852', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahyd"", 'AKOS002140475', 'Tox21_110434_1', 'AT25344', 'BCP9000332', 'CS-0966', 'DB13044', 'LMPR0103330002', 'LP00847', 'NSC 726190', 'NSC-728875', 'SB17342', 'SDCCGSBI-0051726.P004', 'IDI1_000173', 'SMP2_000170', 'NCGC00016423-01', 'NCGC00016423-02', 'NCGC00016423-04', 'NCGC00016423-05', 'NCGC00016423-06', 'NCGC00016423-07', 'NCGC00016423-08', 'NCGC00016423-09', 'NCGC00016423-10', 'NCGC00016423-12', 'NCGC00016423-14', 'NCGC00016423-15', 'NCGC00016423-17', 'NCGC00016423-34', 'NCGC00025331-01', 'NCGC00025331-02', 'NCGC00025331-03', 'NCGC00025331-04', 'NCGC00025331-06', 'NCGC00025331-07', 'NCGC00261532-01', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-2,3,8-trihy droxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'AC-20251', 'AC-30274', 'AC-34521', 'AS-55885', 'BP-25397', 'HY-13407', 'HY-15464', 'NCI60_001588', 'NCI60_004391', 'SMR000058386', 'BCP0726000183', 'AB00052921', 'FT-0631917', 'NS00069172', 'SW197103-2', 'C07667', 'A820340', 'Q411882', 'J-017920', 'SR-01000597521-1', 'SR-01000597521-5', 'SR-01000597521-6', '(+/-)-Gossypol from cotton seeds, >=95% (HPLC)', 'BRD-K19295594-001-06-9', 'BRD-K19295594-001-10-1', 'BRD-K19295594-015-02-8', '( inverted exclamation markA)-GOSSYPOL FROM COTTON SEEDS', ""8-Formyl-1,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", ""(+/-)-2,2'-bis(8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene)"", ""(-)-2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", ""(2,8'-dicarboxaldehyde, 1,1',6,6'7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(R)-2,2'-BIS(8-FORMYL-1,6,7-TRIHYDROXY-5-ISOPROPYL-3-METHYLNAPHTHALENE)"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(+)1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (2S)-"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (S)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'- hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1- methylethyl)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", '7-(8-Formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl))-2,3,8-trihydroxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'ethanoic acid;7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde', 'gossypol', 'Gossypol', '303-45-7']"	518.194068	2.04266	both	mcedrug	pluskal_fda_drugs_5005_F16_id
YWGDOWXRIALTES-NRFANRHFSA-N	YWGDOWXRIALTES	O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1	O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1	Bepotastine	['Bepotastine', '125602-71-3', 'Betotastine', '190786-43-7', 'Tau 284', 'bepotastina', 'bepotastinum', 'UNII-HYD2U48IAS', '(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid', 'HYD2U48IAS', '(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid', 'CHEBI:71204', '4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid', '1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-', '4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'DTXSID90904947', '(S)-4-(4-((4-Chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid', '(+)-4-(((S)-p-Chloro-alpha-2-pyridylbenzyl)oxy)-1-piperidinebutyric acid', '4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-ium-1-yl]butanoate', 'BEPOTASTINE (MART.)', 'BEPOTASTINE [MART.]', '1-Piperidinebutanoic acid, 4-((4-chlorophenyl)-2-pyridinylmethoxy)-', '4-((S)-(4-CHLOROPHENYL)-2-PYRIDINYLMETHOXY)-1-PIPERIDINEBUTANOIC ACID', '4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid', 'Bepotastine [INN]', 'Bepotastine [USAN:INN]', '1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-', 'Bepotastine >90%', 'BEPOTASTINE [MI]', 'Bepotastine (USAN/INN)', 'BEPOTASTINE [USAN]', 'BEPOTASTINE [VANDF]', 'SCHEMBL29459', 'BEPOTASTINE [WHO-DD]', 'GTPL7466', 'CHEMBL1201758', 'TQP0323', 'DTXCID201334062', '(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'CS-M1828', 'CS-M1895', 'HY-I0021', 's5940', 'AKOS015913983', 'AM84655', '(s)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid', 'NCGC00386356-02', 'NCGC00386356-05', 'AC-26366', 'AS-72863', 'NS00068360', 'D09705', 'D72208', 'AB01565803_02', 'EN300-6496553', 'J-519839', 'Q4890915', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)-methoxy]piperidino]butanoic acid', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]-butanoic acid', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]butanoic acid', '1-Piperidinebutyric acid, (+)-4-(((S)-p-chloro-2-pyridylbenzyl)oxy)-', '(+)-4-(((S)-P-CHLORO-.ALPHA.-2-PYRIDYLBENZYL)OXY)-1-PIPERIDINEBUTYRIC ACID', '(S)-4-(4-((4-chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid monobenzenesulfonate', '(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoicacid', '(s)-4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'Bepotastine (besilate)', '190786-44-8', 'Bepotastine', 'Bepotastine (besilate)', '190786-44-8']	388.15537	4.060780000000003	positive	mcedrug	pluskal_fda_drugs_5005_F16_id
UUMLTINZBQPNGF-UHFFFAOYSA-N	UUMLTINZBQPNGF	CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I	CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I	ioxilan	"['ioxilan', '107793-72-6', 'Oxilan', 'Ioxitol', 'Ioxilane', 'Ioxilanum', 'Oxilan-300', 'Oxilan-350', 'Loxilan', 'UNII-A4YJ7J11TG', 'A4YJ7J11TG', 'NSC-760056', 'CCRIS 6727', 'DTXSID0048717', 'Ioxilane [INN-French]', 'Ioxilanum [INN-Latin]', ""N-(2,3-Dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-N'-(2-hydroxyethyl)-2,4,6-triiodoisophthalamide"", 'Ioxilan [USAN:USP:INN]', '5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'DTXCID7028643', 'NSC 760056', 'NCGC00182070-02', 'Ioxilane (INN-French)', 'Ioxilanum (INN-Latin)', 'IOXILAN (MART.)', 'IOXILAN [MART.]', 'IOXILAN (USP-RS)', 'IOXILAN [USP-RS]', 'Ioxilan (USAN:USP:INN)', ""1,3-Benzenedicarboxamide, 5-(acetyl(2,3-dihydroxypropyl)amino)-N-(2,3-dihydroxypropyl)-N'-(2-hydroxyethyl)-2,4,6-triiodo-"", 'IOXILAN (USP IMPURITY)', 'IOXILAN [USP IMPURITY]', 'IOXILAN (USP MONOGRAPH)', 'IOXILAN [USP MONOGRAPH]', '1,3-BENZENEDICARBOXAMIDE, 5-(ACETYL(2,3-DIHYDROXYPROPYL)AMINO)-N1-(2,3-DIHYDROXYPROPYL)-N3-(2-HYDROXYETHYL)-2,4,6-TRIIODO-', 'CAS-107793-72-6', 'Imagenil', '1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N1-(2,3-dihydroxypropyl)-N3-(2-hydroxyethyl)-2,4,6-triiodo-', ""N-(2,3-dihydroxypropyl)-N'-(2- hydroxyethyl)-5-(N-(2,3-dihydroxypropyl) acetamido)-2,4,6-triiodoisophthal-amide"", ""N-(2,3-dihydroxypropyl)-N'-(2- hydroxyethyl)-5-[N-(2,3-dihydroxypropyl) acetamido]-2,4,6-triiodoisophthal-amide"", 'Ioxilan(400 mg)', 'IOXILAN [VANDF]', 'LOXILAN [VANDF]', 'IOXILAN [USAN]', 'IOXILAN [INN]', 'IOXILAN [JAN]', 'IOXILAN [MI]', 'Oxilan-300 (TN)', 'IOXILAN [WHO-DD]', 'Ioxilan (JAN/USP/INN)', 'SCHEMBL25634', 'IOXILAN [ORANGE BOOK]', 'CHEMBL1201075', 'V08AB12', 'CHEBI:135884', 'HMS3264D15', 'MOLI000985', 'Pharmakon1600-01503838', 'Tox21_113127', 'NSC760056', 'AKOS016014026', 'Tox21_113127_1', 'CCG-213210', 'DB09135', 'NCGC00182070-03', ""5-(N-2,3-dihydroxypropylacetamido)-2,4,6-triiodo-N-(2-hydroxyethyl)-N'-(2,3-dihydroxypropyl)isophthalamide"", 'MS-31454', 'HY-109513', 'CS-0031230', 'NS00007847', 'D02161', 'G12750', 'AB01563289_01', 'EN300-19767605', 'SR-01000883963', 'J-002011', 'Q6064819', 'SR-01000883963-1', '3-(3-Methyl-4-oxo-thiazolidin-2-ylideneamino)-benzoicacid', '5-(N-2,3-dihydroxypropylacetamido)-2,4,6-triiodo-N-(2-hydroxyethyl)-N -(2,3-dihydroxypropyl)-isophthalamide', 'N-(2,3-Dihdroxypropyl)-N -(2-hydroxyethyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodoiosphthalamide', 'N1-(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-N3-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'ioxilan', 'Ioxilan', '107793-72-6']"	790.869759	-1.4784299999999988	both	mcedrug	pluskal_fda_drugs_5005_F16_id
SGEGOXDYSFKCPT-UHFFFAOYSA-N	SGEGOXDYSFKCPT	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1	Vilazodone	['Vilazodone', '163521-12-8', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxamide', 'EMD 515259', 'vilazodona', 'vilazodonum', 'UNII-S239O2OOV3', 'EMD-515259', 'EMD-68-843', 'S239O2OOV3', 'CHEBI:70707', 'HSDB 8197', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide', 'CHEMBL439849', '5-(4-(4-(5-Cyanoindol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxamide', 'VILAZODONE (MART.)', 'VILAZODONE [MART.]', '2-BENZOFURANCARBOXAMIDE, 5-[4-[4-(5-CYANO-1H-INDOL-3-YL)BUTYL]-1-PIPERAZINYL]-', 'Vilazodone [INN]', 'EMD 68843 (Hydrochloride);SB659746A (Hydrochloride)', '2-BENZOFURANCARBOXAMIDE, 5-(4-(4-(5-CYANO-1H-INDOL-3-YL)BUTYL)-1-PIPERAZINYL)-', 'Vilazodone [USAN:INN]', '5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)-1-benzofuran-2-carboxamide', '5-(4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl)benzofuran-2-carboxamide', '5-{4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxamide', 'VILAZODONE [MI]', 'Vilazodone (USAN/INN)', 'VILAZODONE [USAN]', 'VILAZODONE [VANDF]', 'VILAZODONE [WHO-DD]', 'SCHEMBL650682', 'Vilazodone Carboxylic Acid-d4', 'EMD 68843 BASE', 'EMD-68843 BASE', 'GTPL7427', 'yl}-1-benzofuran-2-carboxamide', 'DTXSID80870086', 'EX-A174', 'N06AX24', 'SGEGOXDYSFKCPT-UHFFFAOYSA-N', 'HMS3744C03', 'HMS3886N05', 'AMY22748', 'BCP05225', 'BDBM50151982', 'MFCD09838919', 's5858', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoylbenzofuran-5-yl)piperazine', 'AKOS015924744', 'CS-0550', 'DB06684', 'PB25213', 'SB20296', 'NCGC00371130-03', 'NCGC00371130-06', 'AC-25886', 'AS-73542', 'HY-14262', 'EMD 68843;SB 659746A', 'FT-0675813', 'NS00068607', 'D09698', 'AB01563299_01', 'EN300-7395058', 'A900227', 'L001518', 'Q408588', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-', 'F0001-2418', '1-[4-(5-cyanoindol-3-yl)butyl]4-(2-carbamoyl-benzofuran-5-yl)-piperazine', '5-(4-(4-(5-cyano-3-indolyl)butyl)-1-piperazinyl)benzofuran-2-carboxamide', '5-{4-[4-(5-cyano-3-indolyl)butyl]-1-piperazinyl}benzo-furan-2-carboxamide', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoyl-benzofuran-5-yl)-piperazine', '5 -(4-(4-(5 -Cyano-1H-indol-3 -yl)butyl)piperazin-1 -yl)benzofuran-2-carboxamide', '5-[4-[4-(5-CYANOINDOL-3-YL)BUTYL]PIPERAZIN-1-YL]BENZOFURAN-2-CARBOXAMIDE', '5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide', 'Vilazodone', 'Vilazodone', '163521-12-8']	441.216475	2.628000000000001	both	mcedrug	pluskal_fda_drugs_5005_F16_id
VIKNJXKGJWUCNN-XGXHKTLJSA-N	VIKNJXKGJWUCNN	C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	norethindrone	['norethindrone', 'Norethisterone', '68-22-4', 'Norethisteron', 'Micronor', '19-Norethisterone', 'Norlutin', 'Anovule', 'Camila', 'Gestest', 'Noriday', 'Utovlan', 'Primolut-N', 'Micronovum', 'Norethynodrone', 'Conludag', 'Norcolut', 'Norluten', 'Triella', 'Mini-pill', 'Noresthisterone', 'Norethisteronum', 'Norethyndron', 'Conludaf', 'Micronett', 'Mini-Pe', 'Noralutin', 'Norgestin', 'Norluton', 'Proluteasi', 'Norfor', 'Utovlar', 'Norpregneninlone', 'Norpregneninolone', '19-Nor-ethindrone', 'Nor-QD', 'Ethinylnortestosterone', 'Norethynodron', 'Noretisterona', 'Anovulatorio', 'Ciclovulan', 'Estrinor', 'Microneth', 'Norethadrone', 'Synphase', 'Genora', 'Nelova', 'Nodiol', 'Milli', 'Noraethisteronum', 'Norpregneninotone', 'Ethynylnortestosterone', '17alpha-Ethynyl-19-nortestosterone', 'Synphasic 28', 'Brevinor 21', 'Brevinor 28', 'Trinovum 21', 'Errin', 'Menzol', 'Noriday 28', '19-Nor-17alpha-ethynyltestosterone', 'Jenest-28', 'Ethynylmortestosterone', 'Brevinor-1 21', 'Brevinor-1 28', 'Ovysmen 1 35', 'Ortho-Novum 1 35', 'Ortho-Novum 1 50', 'Anhydrohydroxynorprogesterone', 'Noretisterone', 'Ortho-Novum 7 7 7', 'Ovysmen 0.5 35', 'Ortho 1 35', '19-Norethinyltestosterone', 'Ortho 7 7 7', '17alpha-Ethinyl-19-nortestosterone', 'Primolut N', 'Minovlar', '17alpha-Ethynyl-4-estren-17-ol-3-one', '19-Nor-17-ethinyltestosterone', '17-alpha-Ethynyl-19-nortestosterone', '19-Nor-17-alpha-ethynyltestosterone', 'Ethinyl-19-nortestosterone', 'Normapause', '17alpha-Ethinylestra-4-en-17beta-ol-3-one', 'Norethisteronum [INN-Latin]', 'Noretisterona [INN-Spanish]', 'NSC-9564', '17-Hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one', '17beta-Hydroxy-19-norpregn-4-en-20-yn-3-one', '17-alpha-Ethynyl-4-estren-17-ol-3-one', '19-Norethindrone', '19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one', '17alpha-Ethynyl-17-hydroxy-4-estren-3-one', '19-Nor-17alpa-ethynyltestosterone', 'Norethindrone (USP)', '19-nor-17alpha-Ethynylandrosten-17beta-ol-3-one', 'CCRIS 484', '4-Estren-17alpha-ethynyl-17beta-ol-3-one', '17alpha-Ethynyl-19-norandrost-4-en-17beta-ol-3-one', 'Activella', 'N.E.E.', '17-alpha-Ethynyl-17-hydroxy-4-estren-3-one', 'SC 4640', 'HSDB 3370', '17alpha-Ethynyl-17beta-hydroxy-19-norandrost-4-en-3-one', '17-beta-Hydroxy-19-norpregn-4-en-20-yn-3-one', '19-Nortestosterone, 17-ethynyl-', 'Nor-Q.D.', '17-ethynyl-17beta-hydroxyestr-4-en-3-one', '19-Nor-17-alpha-ethynylandrosten-17-beta-ol-3-one', 'EINECS 200-681-6', '17-alpha-Ethynyl-19-norandrost-4-en-17-beta-ol-3-one', '17-Hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one', 'UNII-T18F433X4S', '19-Nor-17-alpha-ethynyl-17-beta-hydroxy-4-androsten-3-one', 'BRN 1915671', 'CHEBI:7627', 'Norethindrone [USP]', 'DTXSID9023380', 'Norethisterone [INN]', 'AI3-26422', '17alpha-Ethynyl-19-nor-4-androsten-17beta-ol-3-one', 'T18F433X4S', '(17-alpha)-17-Hydroxy-19-norpregn-4-en-20-yn-3-one', 'Norethindrone (Standard)', '17-alpha-Ethinylestra-4-en-17-beta-ol-3-one', 'Gencept', 'Norethin', 'Estr-4-en-3-one, 17alpha-ethynyl-17-hydroxy-', 'SC-4640', 'CHEMBL1162', 'Combipatch', 'Norcept-E', 'MLS001163874', '17-alpha-19-Norpregn-4-en-20-yn-3-one, 17-hydroxy-', '19-Nor-17alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-', 'DTXCID303380', '17-alpha-Ethynyl-17-beta-hydroxy-19-norandrost-4-en-3-one', 'EC 200-681-6', 'Tri-Norinyl', 'Noretisterone [DCIT]', 'NORINYL COMPONENT NORETHINDRONE', 'VYFEMLA COMPONENT NORETHINDRONE', 'ARANELLE COMPONENT NORETHINDRONE', 'BREVICON COMPONENT NORETHINDRONE', 'TAYTULLA COMPONENT NORETHINDRONE', '(17alpha)-17-hydroxy-19-norpregn-4-en-20-yn-3-one', 'FEMCON FE COMPONENT NORETHINDRONE', '19-Nor-17-alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-', 'NORETHINDRONE COMPONENT OF ARANELLE', 'NORQUEST FE COMPONENT NORETHINDRONE', '(17alpha)-17-ethynyl-17-hydroxyestra-4,8(14),9-trien-3-one', 'NORETHINDRONE COMPONENT OF FEMCON FE', 'NORETHINDRONE COMPONENT OF NORQUEST FE', 'LO MINASTRIN FE COMPONENT NORETHINDRONE', 'MINASTRIN 24 FE COMPONENT NORETHINDRONE', '17alpha-hydroxy-19-norpregn-4-en-20-yn-3-one', 'Norethisteronum (INN-Latin)', 'Noretisterona (INN-Spanish)', 'Nora-BE', '(17beta)-17-ethynyl-17-hydroxyestr-4-en-3-one', 'Norethisterone [Progestins]', 'NORETHINDRONE (USP-RS)', 'NORETHINDRONE [USP-RS]', 'NORETHISTERONE (MART.)', 'NORETHISTERONE [MART.]', '(14beta,17alpha)-17-Ethynyl-17-Hydroxyestr-4-En-3-One', 'Norethindirone', '17-Ethinyl-19-nortestosterone', 'NORETHINDRONE (USP IMPURITY)', 'NORETHINDRONE [USP IMPURITY]', 'NORETHISTERONE (EP IMPURITY)', 'NORETHISTERONE [EP IMPURITY]', 'NORETHINDRONE (USP MONOGRAPH)', 'NORETHINDRONE [USP MONOGRAPH]', 'Micronor (TN)', '(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', 'SMR000499579', 'norethisterone (norethindrone)', 'Primolut-N (TN)', 'Camila (TN)', '19-Nor-17-ethinyl testosterone', 'LEVONORGESTREL IMPURITY U (EP IMPURITY)', 'LEVONORGESTREL IMPURITY U [EP IMPURITY]', '19-Nor-ethinyl--4,5-testosterone', 'Norethindrone (Norethisterone)', 'Affodel', 'Deblitane', 'Heather', 'Incassia', 'Jencycla', 'Norlyda', 'Norlyroc', 'Sharobel', 'Emzahh', 'Tulana', 'Lyleq', '19-Norpregn-4-en-20-yn-3-one, 17-hydroxy-, (17.alpha.)-', 'Lyza', 'Nora Be', 'CAS-68-22-4', 'NCGC00094738-01', 'ENT', 'NET', 'Prestwick_646', '17alpha-Ethinyl-17beta-hydroxy-delta(sup:4)-estren-3-one', '17-alpha-Ethinyl-17-beta-hydroxy-delta(sup:4)-estren-3-one', 'Norethisterone (JP17)', 'Prestwick0_000253', 'Prestwick1_000253', 'Prestwick2_000253', 'Prestwick3_000253', 'NORETHINDRONE [MI]', 'NORETHINDRONE [HSDB]', 'NORETHISTERONE [JAN]', 'SCHEMBL23390', 'BSPBio_000066', 'NORETHINDRONE [VANDF]', '(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one', 'MLS001076679', 'SPBio_002285', 'BPBio1_000074', 'GTPL2880', '17-Ethynyl-19-Nortestosterone', 'NORETHISTERONE [WHO-DD]', 'NORETHISTERONE [WHO-IP]', '17-Ethinyl-19-nor-testosterone', 'HY-B0554R', 'VIKNJXKGJWUCNN-XGXHKTLJSA-N', 'HMS1568D08', 'HMS2090D21', 'HMS2095D08', 'HMS2231E18', 'HMS3259C16', 'HMS3712D08', 'NORETHINDRONE [ORANGE BOOK]', 'BCP28306', 'HY-B0554', '17alpha-pregn-4-en-20-yn-3-one', 'Tox21_111322', 'Tox21_302427', '19-Norethindrone, >=98%, powder', 'BDBM50148732', 'LMST02030097', 'MFCD00067596', 's4040', 'AKOS005267172', 'NORETHISTERONUM [WHO-IP LATIN]', 'Tox21_111322_1', 'CCG-220253', 'DB00717', 'NC00576', 'NCGC00179669-01', 'NCGC00179669-02', 'NCGC00179669-04', 'NCGC00255187-01', 'AC-11100', 'AC-33117', 'AS-56451', 'CPD000499579', '17alpha-Ethynyl-17-hydroxyest-4-en-3-one', '17alpha-Ethynyl-3-oxo-4-estren-17beta-ol', 'CS-0694821', 'N0449', 'NS00009098', '17alpha-ethynyl-17-hydroxy-Estr-4-en-3-one', 'Norethisterone 100 microg/mL in Acetonitrile', 'C05028', 'C76161', 'D00182', '17alpha-Ethynyl-17beta-hydroxyestr-4-en-3-one', '17beta-Hydroxy-17alpha-ethynylestr-4-en-3-one', '17-alpha-Ethynyl-17-beta-hydroxy-4-estren-3-one', 'A836053', 'Q421352', 'SR-01000765382', '17alpha-Ethinyl-17alpha-Ethinyl-19-nortestosterone', 'SR-01000765382-3', 'W-104686', '13-methyl-17alpha-ethynyl-17-hydroxygon-4-en-3-one', '17-Hydroxy-17-alpha-19-norpregn-4-en-20-yn-3-one', '17-Hydroxy-19-nor-17alpha-4-pregnen-20-yn-3-one', '17-hydroxy-19-nor-17alpha-pregn-4-en-20yn-3-one', '19-Nor-17alpha-ethynyl-4-androsten-17beta-ol-3-one', '19-Norethindrone, VETRANAL(TM), analytical standard', 'BRD-K92073408-001-03-3', 'BRD-K92073408-001-16-5', 'NORETHISTERONE ACETATE IMPURITY A [EP IMPURITY]', '17-Hydroxy-(17alpha)-19-Norpregn-4-en-20-yn-3-one', '17alpha-Ethynyl-19-norandro-st-4-en-17beta-ol-3-one', '17-Ethynyl-17-hydroxyestr-4-en-3-one (ACD/Name 4.0)', '17alpha-Ethynyl-17beta-hydroxy-19-nor-4-androsten-3-one', 'Norethisterone, British Pharmacopoeia (BP) Reference Standard', 'Norethisterone, European Pharmacopoeia (EP) Reference Standard', 'Norethindrone, United States Pharmacopeia (USP) Reference Standard', 'Norethisterone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Norethindrone (Norethisterone), Pharmaceutical Secondary Standard; Certified Reference Material', 'norethindrone', 'Norethindrone', '68-22-4']	298.19328	3.4925000000000024	positive	mcedrug	pluskal_fda_drugs_5005_F16_id
BGRJTUBHPOOWDU-UHFFFAOYSA-N	BGRJTUBHPOOWDU	CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1	CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1	sulpiride	['sulpiride', '15676-16-1', 'Sulpyrid', 'Dolmatil', 'Sulpirid', 'Aiglonyl', '(+/-)-Sulpiride', 'Dogmatil', 'Dobren', 'Dogmatyl', 'Guastil', 'Miradol', 'Mirbanil', 'Misulvan', 'Omperan', 'Splotin', 'Sursumid', 'Abilit', 'Meresa', 'Coolspan', 'Sernevin', 'Neogama', '(RS)-(+/-)-sulpiride', 'Pyrkappl', 'Eglonyl', 'Calmoflorine', 'Championyl', 'Lisopiride', 'Stamonevrol', 'Alimoral', 'Darleton', 'Desmenat', 'Dresent', 'Eglonil', 'Equilid', 'Eusulpid', 'Fardalan', 'Fidelan', 'Isnamide', 'Kylistro', 'Mariastel', 'Norestran', 'Nufarol', 'Ozoderpin', 'Restful', 'Sulpitil', 'Suprium', 'Valirem', 'Zemorcon', 'Enimon', 'Normum', 'Omiryl', 'Pyrikappl', 'Sulpirida', 'Sulpiridum', 'Synedil', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide', 'Sulpiridum [INN-Latin]', 'Sulpirida [INN-Spanish]', 'Sulpor', 'dl-sulpiride', 'RD 1403', 'N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide', 'CCRIS 4248', '5-(Aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide', 'R.D. 1403', 'N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoylbenzamide', 'EINECS 239-753-7', '(+-)-sulpiride', 'UNII-7MNE9M8287', 'BRN 0494008', 'DTXSID1042574', 'CHEBI:32168', 'N05AL01', '7MNE9M8287', 'Benzamide, 5-(aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-', 'Magnetic resonance imaging sulpiride', 'CHEMBL26', 'Psicocen', 'o-Anisamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-', 'NSC-757850', 'RD-1403', 'C15H23N3O4S', 'DTXCID9022574', 'Levosulpiridum [INN-Latin]', 'n-((1-ethylpyrrolidin-2-yl)methyl)-2-methoxy-5-sulfamoylbenzamide', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide', '5-22-08-00105 (Beilstein Handbook Reference)', 'Levosulpirida [INN-Spanish]', 'Benzamide, 5-(aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-', 'MFCD00055061', 'NSC 757850', 'Sulperide', 'Sulpiridum (INN-Latin)', 'Sulpirida (INN-Spanish)', 'SULPIRIDE (MART.)', 'SULPIRIDE [MART.]', 'Sulpiride-R', 'SULPIRIDE (EP IMPURITY)', 'SULPIRIDE [EP IMPURITY]', 'SULPIRIDE (EP MONOGRAPH)', 'SULPIRIDE [EP MONOGRAPH]', '(+)-N-[(1-Ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide', 'SMR000038923', 'SULPIRIDE,(+)', 'Sulpiride [USAN:INN:BAN:JAN]', 'SR-01000075402', 'rac Sulpiride', '(y)-Sulpiride', 'Sulpiride, SLP', '(plusmn)-sulpiride', 'Dogmatyl (TN)', '(?)-Sulpiride', 'Prestwick_431', 'CAS-15676-16-1', 'PS30 -  Sulpiride', 'SULPIRIDE [INN]', 'SULPIRIDE [JAN]', 'SULPIRIDE [MI]', 'SULPIRIDE [USAN]', '(.+/-.)-Sulpiride', 'Prestwick0_000056', 'Prestwick1_000056', 'Prestwick2_000056', 'Prestwick3_000056', 'SULPIRIDE,(-)', 'Biomol-NT_000037', 'Biomol-NT_000162', 'SCHEMBL8421', 'SULPIRIDE [WHO-DD]', 'Lopac0_001050', 'Oprea1_602476', 'BSPBio_000211', 'MLS000069434', 'MLS001306443', 'DivK1c_000278', 'SPBio_002132', 'BPBio1_000233', 'BPBio1_000463', 'BPBio1_001255', 'CCRIS-4248', 'GTPL5501', 'Sulpiride (JP17/USAN/INN)', 'BDBM11638', 'HMS500N20', 'KBio1_000278', 'NINDS_000278', 'Sulpiride 1.0 mg/ml in Methanol', 'HMS1568K13', 'HMS2095K13', 'HMS2231K07', 'HMS3263A22', 'HMS3266P12', 'HMS3371P16', 'HMS3372O01', 'HMS3393A08', 'HMS3411D18', 'HMS3651G12', 'HMS3675D18', 'HMS3712K13', 'HMS3885J14', 'BCP04500', 'BCP13871', 'HY-B1019', 'STR09321', '( inverted question mark)-Sulpiride', 'Tox21_302205', 'Tox21_501050', 'HB1835', 's4655', '5-(Aminosufonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'AKOS004912732', 'CCG-205127', 'CS-4534', 'DB00391', 'LP01050', 'SDCCGSBI-0051020.P002', 'IDI1_000278', 'NCGC00015966-03', 'NCGC00015966-04', 'NCGC00015966-05', 'NCGC00015966-06', 'NCGC00015966-07', 'NCGC00015966-08', 'NCGC00015966-16', 'NCGC00024852-02', 'NCGC00024852-03', 'NCGC00024852-04', 'NCGC00024852-05', 'NCGC00255813-01', 'NCGC00261735-01', 'AC-12181', 'EU-0001755', 'EU-0101050', 'FT-0630504', 'FT-0652244', 'FT-0674703', 'NS00010476', 'R. D. 1403', 'D01226', 'S 8010', 'EN300-2010446', 'A809768', 'L000579', 'Q422418', 'SR-01000075402-2', 'SR-01000075402-3', 'SR-01000075402-6', 'BRD-A55272860-001-03-9', 'BRD-A55272860-001-04-7', 'BRD-A55272860-001-08-8', 'Z84655412', 'Sulpiride, British Pharmacopoeia (BP) Reference Standard', '1-ethyl-2-(2-methoxy-5-sulfamoylbenzamidomethyl)pyrrolidine', 'Sulpiride, European Pharmacopoeia (EP) Reference Standard', 'N-(1-Ethyl-pyrrolidin-2-ylmethyl)-2-methoxy-5-sulfamoyl-benzamide', 'N-(1-Ethylpyrrolidin-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide', '(+/-)-N-[(1-Ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide', '(+/-)-N-1-(Ethylpyrrolidin-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide', '(2R)-1-Ethyl-2-((2-methoxy-5-sulfamoylbenzamido)methyl)pyrrolidin-1-ium', 'N-(1-ETHYL-2-PYRROLIDINYLMETHYL)-2-METHOXY-5-SULFAMIDOBENZAMIDE', '(+/-)-5-(Aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', '(RS)-(+/-)-5-Aminosulfonyl-N-[(1-ethyl -2-pyrrolidinyl)methyl]-2-methoxybenzamide', '(RS)-(+/-)-5-Aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', '( inverted question mark)-5-(Aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide', 'sulpiride', 'Sulpiride', '15676-16-1']	341.140927	-0.0684299999999972	both	mcedrug	pluskal_fda_drugs_5005_F16_id
PYZRQGJRPPTADH-UHFFFAOYSA-N	PYZRQGJRPPTADH	Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1	Nc1nc(N)c(-c2c(Cl)c(Cl)ccc2)nn1	lamotrigine	['lamotrigine', '84057-84-1', '6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine', 'Lamictal', 'Lamictal Cd', 'Lamictal XR', 'Lamotrigina', 'Lamotriginum', 'Lamitor', 'BW 430C', 'Lamotriginum [Latin]', 'Lamictal ODT', 'Lamotrigina [Spanish]', 'BW-430C', 'Labileno', '3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine', '1,2,4-Triazine-3,5-diamine, 6-(2,3-dichlorophenyl)-', 'C9H7Cl2N5', '3,5-Diamino-6-(2,3-dichlorophenyl)-as-triazine', 'BW430C', 'EINECS 281-901-8', 'LTG;BW430C', 'MFCD00865333', 'NSC-759171', 'UNII-U3H27498KS', 'CHEBI:6367', 'DTXSID2023195', 'HSDB 7526', 'U3H27498KS', 'CHEMBL741', 'MLS000069685', 'DTXCID203195', 'Lamotrigine [USAN:USP:INN:BAN]', 'Lamotriginum (Latin)', 'NSC 746307', 'NSC 759171', 'NCGC00015605-06', 'SMR000058464', 'LAMOTRIGINE (MART.)', 'LAMOTRIGINE [MART.]', 'LAMOTRIGINE (USP-RS)', 'LAMOTRIGINE [USP-RS]', 'LAMOTRIGINE (EP IMPURITY)', 'LAMOTRIGINE [EP IMPURITY]', '(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine', 'LAMOTRIGINE (EP MONOGRAPH)', 'LAMOTRIGINE (USP IMPURITY)', 'LAMOTRIGINE [EP MONOGRAPH]', 'LAMOTRIGINE [USP IMPURITY]', 'LAMOTRIGINE (USP MONOGRAPH)', 'LAMOTRIGINE [USP MONOGRAPH]', '1,2,4-TRIAZINE-3,5-DIAMINE, 6-(2,3-DICHLOROPHENYL)', 'Lamotrigine (USAN:USP:INN:BAN)', 'Lamictal (TN)', 'LTg', 'CAS-84057-84-1', 'SR-01000000187', 'Lamotirigine', 'Epilepax', 'Lamotrigine ER', 'EUR-1048', 'LAMOTRIGINEKit', 'zine-3,5-diamine', 'Lamotrigine- Bio-X', 'LAMICTALODT', 'LAMICTALXR', 'SUBVENITE', 'GI 267119X', 'Opera_ID_12', 'Tocris-1611', 'hydroxymethyl progesterone', 'LAMOTRIGINE [MI]', 'LAMOTRIGINE [INN]', 'LAMOTRIGINE [JAN]', 'Lopac-L-3791', 'LAMOTRIGINE [HSDB]', 'LAMOTRIGINE [USAN]', 'L 3791', 'lamotrigine extended-release', 'Lamotrigine Extended Release', 'Lopac0_000688', 'SCHEMBL35439', 'LAMOTRIGINE [WHO-DD]', 'MLS000759486', 'MLS001077325', 'MLS001423991', 'BIDD:GT0794', 'Lamotrigine (JAN/USP/INN)', 'lamotrigine chewable dispersible', 'Lamotrigine, >=98%, powder', 'GTPL2622', 'Lamotrigine, 1mg/ml in Ethanol', 'LAMOTRIGINE [ORANGE BOOK]', 'N03AX09', 'HMS2051C10', 'HMS2089M08', 'HMS2093P21', 'HMS2230L04', 'HMS3262I17', 'HMS3268G17', 'HMS3371O16', 'HMS3393C10', 'HMS3657A17', 'HMS3715H21', 'HMS3885M03', 'Pharmakon1600-01505610', 'AMY40805', 'BCP12156', 'HY-B0495', 'Lamotrigine 1.0 mg/ml in Methanol', 'Tox21_110179', 'Tox21_500688', 'BDBM50031299', 'HB0368', 'NSC746307', 'NSC759171', 's3024', 'AKOS005561147', 'Tox21_110179_1', '6-(2,2,4-triazine-3,5-diyldiamine', 'CCG-100856', 'DB00555', 'KS-1074', 'LP00688', 'NC00106', 'NSC-746307', 'SDCCGSBI-0050666.P003', 'SMP2_000303', 'NCGC00015605-01', 'NCGC00015605-02', 'NCGC00015605-03', 'NCGC00015605-04', 'NCGC00015605-05', 'NCGC00015605-07', 'NCGC00015605-08', 'NCGC00015605-09', 'NCGC00015605-10', 'NCGC00015605-23', 'NCGC00015605-24', 'NCGC00022936-02', 'NCGC00022936-04', 'NCGC00022936-05', 'NCGC00261373-01', 'AC-10298', 'AC-32483', 'BL166799', 'Lamotrigine 100 microg/mL in Acetonitrile', 'SBI-0050666.P002', '6-(2,3-Dichloro-phenyl)-[1,2,4]tria', 'EU-0100688', 'L0241', 'NS00000354', 'SW197486-3', 'D00354', 'EN300-120680', 'W13018', 'AB00384359-16', 'AB00384359_17', 'AB00384359_18', 'A840709', 'Q410346', '3,5-diamino-(2,3-dichlorophenyl)-1,2,4-triazine', 'Q-201221', 'SR-01000000187-2', 'SR-01000000187-4', 'SR-01000000187-7', 'BRD-K93460210-071-01-6', 'SR-01000000187-10', '3,5-diamino-6-(2,3,-dichlorophenyl)-1,2,4-triazine', 'F2173-0540', 'Z1532338577', '6-(2,3-Dichloro-phenyl)-[1,2,4]triazine-3,5-diamine', '6-[2,3-bis(chloranyl)phenyl]-1,2,4-triazine-3,5-diamine', 'Lamotrigine, British Pharmacopoeia (BP) Reference Standard', 'Lamotrigine, European Pharmacopoeia (EP) Reference Standard', '6-(2,3-Dichloro-phenyl)-[1,2,4]triazine-3,5-diamine(lamotrigine)', 'GI 267119X; 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine', 'Lamotrigine, United States Pharmacopeia (USP) Reference Standard', 'Lamotrigine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Lamotrigine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Lamotrigine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'IYJ', 'lamotrigine', 'Lamotrigine', '84057-84-1']	255.007851	0.8685600000000004	positive	mcedrug	pluskal_fda_drugs_5005_F16_id
VEQOALNAAJBPNY-UHFFFAOYSA-N	VEQOALNAAJBPNY	Cc1cc(=O)n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	antipyrine	['antipyrine', 'Phenazone', '60-80-0', 'Antipyrin', 'Phenazon', 'Analgesine', 'Anodynin', 'Anodynine', 'Fenazone', 'Azophen', '2,3-Dimethyl-1-phenyl-5-pyrazolone', 'Antipirin', 'Antipyrinum', 'Phenozone', 'Apirelina', 'Azophene', 'Methozin', 'Parodyne', 'Phenazonum', 'Phenylone', 'Pyrazophyl', 'Sedatine', 'Dimethyloxychinizin', 'Azophenum', 'Phenylon', 'Sedatin', 'Dimethyloxyquinazine', 'Oxydimethylquinazine', '3-Antipyrine', 'Fenazona', 'Fenazon [Czech]', 'Fenazon', 'Phenazone (pharmaceutical)', '3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-', 'Fenazona [INN-Spanish]', '2,3-Dimethyl-1-phenyl-3-pyrazolin-5-one', '1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one', '1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one', '1-Phenyl-2,3-dimethyl-5-pyrazolone', '1-Phenyl-2,3-dimethylpyrazole-5-one', 'Oxydimethylquinizine', 'CHEBI:31225', 'NSC 7945', 'CCRIS 1369', 'Phenazonum [INN-Latin]', 'UNII-T3CHA1B51H', 'Phenazone;Phenazon', 'EINECS 200-486-6', 'T3CHA1B51H', 'Phenazone [INN]', 'DTXSID6021117', 'AI3-15293', 'Antipyrine [USP:JAN]', 'DTXCID401117', 'EC 200-486-6', 'Phenazone (INN)', 'NSC-7945', '1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one', 'CAS-60-80-0', 'NCGC00016274-04', 'Antipyrine (USP:JAN)', 'Fenazona (INN-Spanish)', 'Phenazonum (INN-Latin)', 'PHENAZONE (MART.)', 'PHENAZONE [MART.]', 'ANTIPYRINE (USP-RS)', 'ANTIPYRINE [USP-RS]', 'Antipyrine [JAN]', 'PHENAZONE (EP IMPURITY)', 'PHENAZONE [EP IMPURITY]', 'PHENAZONE (EP MONOGRAPH)', 'PHENAZONE [EP MONOGRAPH]', 'ANTIPYRINE (USP IMPURITY)', 'ANTIPYRINE [USP IMPURITY]', 'ANTIPYRINE (USP MONOGRAPH)', 'ANTIPYRINE [USP MONOGRAPH]', 'SMR000238140', 'PROPYPHENAZONE IMPURITY A (EP IMPURITY)', 'PROPYPHENAZONE IMPURITY A [EP IMPURITY]', 'SR-05000001566', '1,5-dimethyl-2-phenylpyrazol-3-one', 'Antipyrien', '1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one; Phenazone', '.beta.-Antipyrine', 'Prestwick_26', 'MFCD00003146', 'component of Auralgan', '1,5-dimethyl-2-phenyl-pyrazol-3-one', 'Phenazone (antipyrine)', 'Spectrum_000058', 'ANTIPYRINE [MI]', 'Prestwick0_000029', 'Prestwick1_000029', 'Prestwick2_000029', 'Prestwick3_000029', 'Spectrum2_000088', 'Spectrum3_000305', 'Spectrum4_000152', 'Spectrum5_000842', 'ANTIPYRINE [VANDF]', 'ANTIPYRINUM [HPUS]', 'Antipyrine (JP17/USP)', 'Epitope ID:124927', 'PHENAZONE [WHO-DD]', '1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one', 'SCHEMBL20452', 'BSPBio_000097', 'BSPBio_001870', 'KBioGR_000624', 'KBioSS_000438', 'MLS001331753', 'MLS001332401', 'MLS001332402', 'MLS002154179', 'DivK1c_000484', 'SPECTRUM1500128', 'SPBio_000016', 'SPBio_002018', 'Antipyrine, analytical standard', 'BPBio1_000107', 'CHEMBL277474', 'HMS501I06', 'KBio1_000484', 'KBio2_000438', 'KBio2_003006', 'KBio2_005574', 'KBio3_001370', 'N02BB01', 'NSC7945', 'S02DA03', 'Antipyrine, >=99.0% (RT)', 'NINDS_000484', 'HMS1568E19', 'HMS1920E09', 'HMS2091K09', 'HMS2095E19', 'HMS2272G04', 'HMS3652C09', 'HMS3712E19', 'HMS3885C11', 'Pharmakon1600-01500128', 'WLN: T5NNVJ A1 BR& E1', 'HY-B0171', 'Tox21_110342', 'Tox21_201600', 'Tox21_303026', 'Antipyrine, Sigma Reference Standard', 'BDBM50103600', 'CCG-38904', 'NSC755874', 's3173', '1,5-Dimethyl-2-phenyl-3-pyrazolone', 'AKOS000588788', 'Tox21_110342_1', 'CS-2044', 'DB01435', 'NSC-755874', 'IDI1_000484', 'Phenazone 10 microg/mL in Acetonitrile', 'Antipyrine, analytical reference material', 'Antipyrine, tested according to Ph.Eur.', 'NCGC00016274-01', 'NCGC00016274-02', 'NCGC00016274-03', 'NCGC00016274-05', 'NCGC00016274-06', 'NCGC00016274-07', 'NCGC00016274-09', 'NCGC00016274-10', 'NCGC00094591-01', 'NCGC00094591-02', 'NCGC00094591-03', 'NCGC00178937-01', 'NCGC00178937-02', 'NCGC00256527-01', 'NCGC00259149-01', 'AS-13248', 'SBI-0051287.P003', 'Antipyrine, Vetec(TM) reagent grade, 98%', 'D1876', 'FT-0609690', 'FT-0662246', 'NS00000287', 'SW196343-3', 'EN300-17057', 'A19580', 'BIM-0051287.0001', 'D01776', 'H11233', '1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one', 'A936893', 'AF-960/00437050', 'Q415578', 'Q-201552', 'SR-05000001566-1', 'SR-05000001566-3', 'BRD-K46937689-001-05-1', 'BRD-K46937689-001-08-5', 'Z56869297', '2-Trideuteromethyl-3-methyl-1-phenyl-3-pyrazolin-5-one', 'F2173-0728', '1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one #', 'Phenazone, European Pharmacopoeia (EP) Reference Standard', 'Antipyrine, United States Pharmacopeia (USP) Reference Standard', 'antipyrine', 'Antipyrine', '60-80-0']	188.094963	2.13959	positive	mcedrug	pluskal_fda_drugs_5005_F16_id
XIYOPDCBBDCGOE-IWVLMIASSA-N	XIYOPDCBBDCGOE	C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2	C=C1c2c(C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2	methacycline	['methacycline', 'Metacycline', '914-00-1', 'Rondomycin', 'Methylenecycline', 'Tri-methacycline', 'Methacyclinum', '6-Methyleneoxytetracycline', 'Metacyclinum', 'Metaciclina', '6-Methylene-5-oxytetracycline', '6-Methylene-5-hydroxytetracycline', 'GS-2876', '6-Deoxy-6-demethyl-6-methylene-5-oxytetracycline', 'Bialatan', '6-Demethyl-6-deoxy-5-hydroxy-6-methylenetetracycline', 'Methacycline base', 'Metacycline (INN)', 'Metacycline [INN]', 'Methacycline amphoteric', 'MOTC', 'CHEBI:6805', 'Methacycline (USAN)', 'IR235I7C5P', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide', 'Oxytetracycline, 6-methylene-', 'METHACYCLINE [USAN]', '(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Metacyclinum [INN-Latin]', 'Methacycline [USAN:BAN]', 'Metaciclina [INN-Spanish]', '(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, (4S,4aR,5S,5aR,12aS)-', 'GS 2876', 'HSDB 3118', 'EINECS 213-017-5', 'UNII-IR235I7C5P', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-', 'Spectrum_000381', 'Prestwick0_000964', 'Prestwick1_000964', 'Prestwick2_000964', 'Prestwick3_000964', 'Spectrum2_001398', 'Spectrum3_000917', 'Spectrum4_001016', 'Spectrum5_001576', 'METHACYCLINE [MI]', 'METHACYCLINE [HSDB]', 'SCHEMBL4014', 'SCHEMBL4015', 'METHACYCLINE [VANDF]', 'BSPBio_000967', 'DOXYCYCLINE IMPURITY B', 'KBioGR_001511', 'KBioSS_000861', 'METACYCLINE [WHO-DD]', 'METHACYCLINE [MART.]', 'DivK1c_000591', 'SPBio_001416', 'SPBio_002888', 'BPBio1_001065', 'CHEMBL249837', 'DTXSID2023272', 'SCHEMBL19555132', 'KBio1_000591', 'KBio2_000861', 'KBio2_003429', 'KBio2_005997', 'KBio3_001894', 'MHIGBKBJSQVXNH-IWVLMIASSA-N', 'NINDS_000591', 'KUC106428N', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYLENE-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,12A.ALPHA.))-', 'BCP24961', 'KSC-12-231A', 'BDBM50103629', 'BDBM50565697', 'AKOS015961140', 'DB00931', 'IDI1_000591', 'NCGC00179358-01', 'NCGC00179358-03', 'NCGC00179358-05', 'AC-13213', 'SBI-0051637.P002', 'AB00514707', 'NS00011900', 'C07654', 'D04972', 'AB00053593-03', 'AB00053593_04', 'AB00053593_05', 'EN300-7481364', 'DOXYCYCLINE HYCLATE IMPURITY B [EP IMPURITY]', 'Q2365033', 'DOXYCYCLINE MONOHYDRATE IMPURITY B [EP IMPURITY]', '(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'METHACYCLINE HYDROCHLORIDE', '3963-95-9', 'Metacycline hydrochloride', 'Methacycline HCl', 'Adriamicina', 'Ciclobiotic', 'Germiciclin', 'Metadomus', 'Londomycin', 'Methacycline (hydrochloride)', 'NSC-356465', 'NSC-757835', '9GJ0N7ZAP0', 'CHEBI:6806', 'Methacycline HCl (Physiomycine)', 'DTXSID5045382', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, (4S,4aR,5S,5aR,12aS)-', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride', 'Globociclina', 'Metilenbiotic', 'Physiomycine', 'Megamycine', 'Optimycin', 'Rindex', '2507-30-4', 'DTXCID3025382', 'Metacycline hydrochloride 100 microg/mL in Acetonitrile', 'Metacycline HCl', '3963-45-9', 'Methacycline monohydrochloride', 'EINECS 223-568-3', 'UNII-9GJ0N7ZAP0', 'NSC 356465', 'SR-05000001769', 'Methacycline hydrochloride [USP]', 'Rondomycin (TN)', 'Methacycline hydrochloride (Physiomycine)', '(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride', '2-Naphthacenecarboxamide,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, (4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,12a.alpha.))-', '2-Naphthacenecarboxamide,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, [4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,12a.alpha.)]-', 'MFCD04972012', 'Metacyclin hydrochloride', 'NCGC00016645-01', 'CAS-3963-95-9', 'Metacycline hydrochloride RS', 'MLS000766829', 'SCHEMBL127702', 'SPECTRUM1501104', 'CHEMBL2146123', 'Doxycycline Impurity B HCl salt', 'DTXSID10947932', 'VZQARNDJLLWXGL-CCHMMTNSSA-N', 'HMS1571A09', 'HMS1921D15', 'Pharmakon1600-01501104', '(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride', '4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide,hydrochloride', '6-Demethyl-6-deoxy-6-methyleneoxytetracycline monohydrochloride', 'HY-B0449', 'Tox21_110542', 'CCG-39016', 'NSC356465', 'NSC757835', 's2527', 'Methacycline hydrochloride (JAN/USP)', 'AKOS015924655', 'Tox21_110542_1', 'AC-4567', 'KS-1240', 'METHACYCLINE HYDROCHLORIDE [MI]', 'METHACYCLINE HYDROCHLORIDE [JAN]', 'NCGC00179358-04', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-', 'METACYCLINE HYDROCHLORIDE [WHO-DD]', 'METHACYCLINE HYDROCHLORIDE [MART.]', 'METHACYCLINE HYDROCHLORIDE [VANDF]', 'PD118485', 'METHACYCLINE HYDROCHLORIDE [USP-RS]', 'NS00083967', 'C08029', 'D00849', 'METHACYCLINE HYDROCHLORIDE [ORANGE BOOK]', 'METHACYCLINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-05000001769-2', 'Q27107336', 'Methacycline hydrochloride, VETRANAL(TM), analytical standard', 'Methacycline hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Methacycline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, monohydrochloride, [4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,12a.alpha.)]', '4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid--hydrogen chloride (1/1)', 'methacycline', 'Methacycline (hydrochloride)', '3963-95-9']	442.137616	-1.1663299999999983	both	mcedrug	pluskal_fda_drugs_5005_F17_id
FOCVUCIESVLUNU-UHFFFAOYSA-N	FOCVUCIESVLUNU	S=P(N1CC1)(N1CC1)N1CC1	S=P(N1CC1)(N1CC1)N1CC1	thiotepa	"['thiotepa', '52-24-4', 'THIO-TEPA', 'Triethylenethiophosphoramide', 'Thioplex', 'Thiophosphamide', 'Tiofosfamid', 'Tiofosyl', 'Thiofozil', 'Tespamin', 'Girostan', 'Oncotepa', 'Tespamine', 'Tiofozil', 'Stepa', 'Tri(aziridin-1-yl)phosphine sulfide', 'Oncotiotepa', 'Thiotef', 'Tifosyl', 'Oncothio-tepa', 'TESPA', 'Tio-tef', 'Thio-Tep', 'Thio-tepa S', 'tepadina', 'Ledertepa', 'Thiotriethylenephosphoramide', 'Tris(1-aziridinyl)phosphine sulfide', 'TIO TEF', ""1,1',1''-phosphorothioyltriaziridine"", 'NSC-6396', ""N,N',N''-Triethylenethiophosphoramide"", 'Triethylene thiophosphoramide', 'Triaziridinylphosphine sulfide', 'Triethylenethiophosphorotriamide', 'Tris(ethylenimino)thiophosphate', 'CBC 806495', 'Phosphorothioic acid triethylenetriamide', 'Phosphine sulfide, tris(1-aziridinyl)-', 'Tri(ethyleneimino)thiophosphoramide', 'NCI-C01649', 'NSC 6396', 'SK 6882', 'Tris(aziridinyl)phosphine sulfide', ""Aziridine, 1,1',1''-phosphinothioylidynetris-"", 'Tri-1-aziridinylphosphine sulfide', 'Tris(1-aziridinyl)phosphine sulphide', ""N,N',N''-Triethylenethiophosphamide"", ""N,N',N''-Triethylenethiophosphortriamide"", 'NSC6396', ""1,1',1''-Phosphinothioylidynetrisaziridine"", ""N,N',N''-Triethylenephosphorothioic triamide"", ""N,N',N''-Tri-1,2-ethanediylthiophosphoramide"", ""Thiophosphoramide, N,N',N''-tri-1,2-ethanediyl-"", ""N,N',N''-Tri-1,2-ethanediylphosphorothioic triamide"", 'MLS001333083', 'MLS003389372', '905Z5W3GKH', 'CHEBI:9570', ""Phosphorothioic triamide, N,N',N''-tri-1,2-ethanediyl-"", 'AI 3-24916', 'DTXSID0021339', ""Phosphorothioic triamide, N,N',N''-triethylene-"", 'Tri(1-aziridinyl)phosphine sulfide', 'MFCD00145452', ""AZIRIDINE,1,1',1''-PHOSPHINOTHIOYLIDYNETRIS-"", 'NCGC00095042-04', 'NCGC00095042-06', 'Thiophosphamidum', 'DTXCID201339', 'Thiotepum', 'Tiotepa', 'Thiotepum [INN-Latin]', 'Tiotepa [INN-Spanish]', 'CAS-52-24-4', 'SMR000058542', 'CCRIS 586', 'HSDB 3258', 'AI3-24916', 'SR-05000001855', 'EINECS 200-135-7', 'BRN 0145978', 'UNII-905Z5W3GKH', 'WR-45312', 'thiotepa?', 'Thiotepa [USP:INN:BAN:JAN]', 'Tepadina (TN)', 'Thioplex (TN)', 'Rethio (TN)', 'Thiotepa (Thioplex)', 'Spectrum_001689', 'WR 45312', 'THIOTEPA [HSDB]', 'THIOTEPA [IARC]', 'THIOTEPA [INN]', 'THIOTEPA [JAN]', ""Thiophosphoramide, N,N',N''-triethylene-"", 'THIOTEPA [MI]', 'THIOTEPA [VANDF]', 'Spectrum2_001557', 'Spectrum3_001594', 'Spectrum4_000208', 'Spectrum5_001641', 'THIOTEPA [MART.]', 'tris(aziridin-1-yl)-thioxo-$l^{5}-phosphane', 'CHEMBL671', 'THIOTEPA [USP-RS]', 'THIOTEPA [WHO-DD]', 'Thioplex (TN) (Immunex)', 'Tris(aziridinyl)-phosphine sulfide (thio-tepa)', 'SCHEMBL4760', 'Thiotepa (JAN/USP/INN)', 'THIOTEPA [EMA EPAR]', 'Thio-TEPA, 98%, solid', 'BSPBio_003188', 'KBioGR_000815', 'KBioSS_002169', '4-20-00-00052 (Beilstein Handbook Reference)', 'MLS001333084', 'MLS002207150', 'MLS006009972', 'BIDD:GT0127', 'DivK1c_000817', 'SPECTRUM1503324', 'SPBio_001434', 'tris(aziridin-1-yl)-sulfanylidene-lambda5-phosphane', 'THIOTEPA [ORANGE BOOK]', 'GTPL7622', 'THIOTEPA [USP MONOGRAPH]', 'HMS502I19', 'KBio1_000817', 'KBio2_002169', 'KBio2_004737', 'KBio2_007305', 'KBio3_002688', ""N,N''-Triethylenethiophosphamide"", 'NINDS_000817', 'HMS1922A14', 'HMS2093E05', 'HMS2232P17', 'HMS3372D10', ""N,N''-Triethylenethiophosphoramide"", 'Pharmakon1600-01503324', 'AMY33389', 'BCP04110', 'Tox21_111399', 'Tox21_400065', 'BDBM50418086', 'CCG-39776', 'NSC758455', 's1775', 'AKOS005267118', 'CS-3119', 'DB04572', 'NSC-758455', ""1,1''-Phosphinothioylidynetrisaziridine"", 'IDI1_000817', ""Thiophosphoramide,N',N'' -triethylene-"", ""N,N',N'''-Triethylenethiophosphhoramide"", 'NCGC00095042-01', 'NCGC00095042-02', 'NCGC00095042-03', 'NCGC00095042-05', 'NCGC00095042-07', 'NCGC00095042-08', 'NCGC00095042-09', 'PHOSPHOROTHIOIC TRI(ETHYLENEAMIDE)', 'tris(aziridin-1-yl)-|E?-phosphanethione', 'AS-16885', 'HY-17574', ""N,N''-Triethylenephosphorothioic triamide"", 'NCI60_013117', 'SBI-0051814.P002', '1ST164080', ""Aziridine,1',1''-phosphinothioylidynetris-"", ""N,N''-Tri-1,2-ethanediylthiophosphoramide"", ""Phosphorothioic triamide,N',N''-triethylene"", ""Thiophosphoramide, N,N',N'' -triethylene-"", 'tris(aziridin-1-yl)-lambda5-phosphanethione', 'FT-0600281', 'NS00010011', 'tris(aziridin-1-yl)-$l^{5}-phosphanethione', 'tris(aziridin-1-yl)-sulfanylidenephosphorane', 'WLN: T3NTJ APS&- AT3NTJ&- AT3NTJ', '1-[Di(1-aziridinyl)phosphorothioyl]aziridine #', 'C07641', 'D00583', 'EN300-120883', ""Phosphorothioic triamide, N,N',N''-triethylene"", ""Thiophosphoramide,N',N''-tri-1,2-ethanediyl-"", 'AB00052346-06', 'AB00052346_07', 'A828998', ""N,N''-Tri-1,2-ethanediylphosphorothioic triamide"", 'Q416507', 'Q-201826', 'SR-05000001855-1', 'SR-05000001855-5', ""1,1',1''-PHOSPHINOTHIOYLIDYNETRIS(AZIRIDINE)"", 'BRD-K09631521-001-05-7', ""Phosphorothioic triamide,N',N''-tri-1,2-ethanediyl-"", 'Z1201619320', 'Thiotepa, United States Pharmacopeia (USP) Reference Standard', '1631739-26-8', 'thiotepa', 'Thio-TEPA', '52-24-4']"	189.048955	0.1577000000000001	positive	mcedrug	pluskal_fda_drugs_5005_F17_id
QELDJEKNFOQJOY-ZDUSSCGKSA-N	QELDJEKNFOQJOY	COc1c(O)c2c(cc1)CC1c3c(cc(OC)c(OC)c-23)CCN1C	COc1c(O)c2c(cc1)C[C@H]1c3c(cc(OC)c(OC)c-23)CCN1C	Isocorydine	['Isocorydine', '475-67-2', '(+)-Isocorydine', 'Artabotrin', 'Luteanin', 'Uzokoridin', '(+)-isocorynoline', 'd-Isocorydine', 'L-(+)-Isocorydine', 'S-(+)-Isocorydine', 'Lindcarpine, N,O-dimethyl-', 'Artabotrine', 'Isocorydine (+)', 'Aporphin-11-ol, 1,2,10-trimethoxy-', 'S-ISOCORYDINE (+)', 'Isocorydine hydrochloride', 'Luteanine (aporphine)', '(+)-(S)-Isocorydine', '(S)-(+)-Isocorydine', '(S)-isocorydine', 'UNII-3B5E87JEOX', '3B5E87JEOX', 'NSC 32979', 'NSC 645316', 'BRN 0094792', 'ISOCORYDINE, (+)-', '4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)-', 'CHEBI:6000', 'CHEMBL489525', '6aalpha-Aporphin-11-ol, 1,2,10-trimethoxy-', '5-21-06-00132 (Beilstein Handbook Reference)', 'NSC-32979', '6a-alpha-APORPHIN-11-OL, 1,2,10-TRIMETHOXY-', 'NSC-645316', '(S)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol', 'Luteanine (VAN)', '4H-DIBENZO(DE,G)QUINOLIN-11-OL, 5,6,6A,7-TETRAHYDRO-1,2,10-TRIMETHOXY-6-METHYL-, (6AS)-', 'SR-01000841246', 'S-Artabotrine', 'NSC645316', 'S-Luteanine', '(+)-Isocorydin', 'Prestwick_281', 'S-Isocorydine(+)', 'Spectrum_001207', 'SpecPlus_000517', 'ISOCORYDINE [MI]', 'Prestwick0_000597', 'Prestwick1_000597', 'Prestwick2_000597', 'Prestwick3_000597', 'Spectrum2_000566', 'Spectrum3_000717', 'Spectrum4_001699', 'Spectrum5_000378', 'BSPBio_000474', 'BSPBio_002533', 'KBioGR_001998', 'KBioSS_001687', 'MLS002153898', 'DivK1c_006613', 'SCHEMBL679908', 'SPECTRUM1500860', 'SPBio_000352', 'SPBio_002693', 'BPBio1_000522', 'KBio1_001557', 'KBio2_001687', 'KBio2_004255', 'KBio2_006823', 'KBio3_001753', '4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (+-)', 'DTXSID201023580', 'HMS1569H16', 'HMS1921K18', 'HMS2096H16', 'HMS2230M17', 'HMS3886N20', 'HY-N2591', 'TNP00260', 'BDBM50250273', 'CCG-38732', 's9258', 'AKOS015896784', 'SDCCGMLS-0066694.P001', '(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol', '4H-Dibenzo[de,g]quinolin-11-ol,5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (6aS)-', 'NCGC00016453-01', 'NCGC00016453-02', 'NCGC00016453-03', 'NCGC00016453-04', 'NCGC00016453-05', 'NCGC00016453-08', 'NCGC00142508-01', 'NCGC00178615-01', 'NCGC00178615-02', 'AC-35030', 'CAS-475-67-2', 'MS-25214', 'SMR001233247', 'CS-0022943', 'NS00067011', '1,2,10-Trimethoxy-6a-alpha-Aporphin-11-ol', 'C09549', 'I-7850', 'A902020', 'SR-01000841246-3', 'SR-01000841246-4', 'BRD-K37049577-001-05-1', 'BRD-K37049577-001-08-5', 'Q27106973', '6A-.ALPHA.-APORPHIN-11-OL, 1,2,10-TRIMETHOXY-', '(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol hydrochloride', '(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol', 'Isocorydine', 'Isocorydine', '475-67-2']	341.162708	0.7763099999999998	positive	mcedrug	pluskal_fda_drugs_5005_F17_id
AMDBBAQNWSUWGN-UHFFFAOYSA-N	AMDBBAQNWSUWGN	O=C(NCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I	O=C(NCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I	ioversol	"['ioversol', '87771-40-2', 'Optiray', 'MP-328', 'Ioversolum', 'Optiray 160', 'Optiray 240', 'Optiray 350', 'Ioversolum [Latin]', 'MP 328', ""1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((hydroxyacetyl)(2-hydroxyethyl)amino)-2,4,6-triiodo-"", 'UNII-N3RIB7X24K', 'N3RIB7X24K', 'BRN 7155654', '1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'DTXSID2045521', ""N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)glycolamido)-2,4,6-triiodoisophthalamide"", 'DTXCID0025521', 'Ioversol [USAN:USP:INN:BAN]', 'Optiray 320', 'Ioversolum (Latin)', 'IOVERSOL (MART.)', 'IOVERSOL [MART.]', 'IOVERSOL (USP-RS)', 'IOVERSOL [USP-RS]', '8771-40-2', 'Optiray 300', 'IOVERSOL (USP MONOGRAPH)', 'IOVERSOL [USP MONOGRAPH]', 'Ioversol (USAN:USP:INN:BAN)', 'N1,N3-bis(2,3-dihydroxypropyl)-5-(2-hydroxy-N-(2-hydroxyethyl)acetamido)-2,4,6-triiodoisophthalamide', 'LOVERSOL', 'ioversolo', 'NCGC00016956-01', ""N,N'-Bis (2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl) -glycolamido) -2,4,6-triiodoisophthalamide"", ""N,N'-Bis (2,3-dihydroxypropyl)-5-[N-(2-hydroxyethyl) -glycolamido] -2,4,6-triiodoisophthalamide"", 'Optiray300', 'Optiray320', 'Optiray350', 'Optiray (TN)', 'CAS-87771-40-2', 'IOVERSOL [USAN]', 'IOVERSOL [INN]', 'IOVERSOL [JAN]', 'IOVERSOL [MI]', 'IOVERSOL [VANDF]', 'Prestwick0_000878', 'Prestwick1_000878', 'Prestwick2_000878', 'Prestwick3_000878', 'IOVERSOL [WHO-DD]', 'Ioversol (JAN/USP/INN)', 'SCHEMBL24711', 'BSPBio_000955', 'SPBio_002876', 'IOVERSOL [ORANGE BOOK]', 'BPBio1_001051', 'CHEMBL1200614', 'CHEBI:31717', 'V08AB07', 'AMDBBAQNWSUWGN-UHFFFAOYSA-N', 'HMS1570P17', 'HMS2097P17', 'HMS3714P17', 'Pharmakon1600-01503837', 'BCP11109', 'HY-B1410', 'Tox21_110709', 'AC-536', 'MP-328MP-328', 'NSC760064', 's5013', 'AKOS015896385', 'Tox21_110709_1', 'CCG-213209', 'CS-7483', 'DB09134', 'NSC-760064', 'NCGC00179364-01', 'NCGC00179364-03', 'AS-12851', 'AB00513943', 'FT-0627284', 'NS00008942', 'D01555', 'AB00513943_02', 'EN300-19767831', 'SR-01000872680', 'Q-201247', 'Q6064187', 'SR-01000872680-1', 'BRD-A65818372-001-01-2', 'N1,N3-bis(2,3-dihydroxypropyl)-5-[2-hydroxy-N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'ioversol', 'Ioversol', '87771-40-2']"	806.864673	-2.5060299999999995	both	mcedrug	pluskal_fda_drugs_5005_F17_id
ATCGGEJZONJOCL-UHFFFAOYSA-N	ATCGGEJZONJOCL	Nc1nc(-c2c(Cl)ccc(Cl)c2)nc(N)n1	Nc1nc(-c2c(Cl)ccc(Cl)c2)nc(N)n1	Irsogladine	"['Irsogladine', '57381-26-7', 'dicloguamine', '6-(2,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine', 'Irsogladine [INN]', '1,3,5-Triazine-2,4-diamine, 6-(2,5-dichlorophenyl)-', 'QBX79NZC1D', '2,4-Diamino-6-(2,5-dichlorophenyl)-s-triazine', 'NSC-759836', 'Irsogladine (INN)', 'Irsogladine, Irsogladine maleate', 'Irsogladinum [Latin]', 'Irsogladina [Spanish]', 'Irsogladina', 'Irsogladinum', '2,4-Diamino-6-(2,5-dichlorophenyl)-1,3,5-triazine', 'SMR001550538', ""2',5'-dichlorobenzoguanamine"", 'UNII-QBX79NZC1D', 'Irsogiadine', 'IRSOGLADINE [MI]', 'SCHEMBL62215', 'IRSOGLADINE [WHO-DD]', 'MLS004774154', 'MLS006010071', 'CHEMBL136497', 'DTXSID8043999', 'BDBM69900', 'CHEBI:93307', 'cid_5282435', 'ATCGGEJZONJOCL-UHFFFAOYSA-N', 'HMS2090J12', 'HMS3655H03', 'HMS3887M15', 'Pharmakon1600-01502352', 'BCP21536', 'HY-B0327', 'Tox21 111786', 'MFCD00866871', 'NSC759836', 's1929', 'AKOS015962234', 'AC-8379', 'CCG-267016', 'DB13056', 'NSC 759836', 'NCGC00160397-02', 'NCGC00160397-03', 'AS-11741', 'FT-0659966', 'NS00068090', 'SW197542-3', 'D08087', 'AB00698493-07', 'AB00698493-09', 'AB00698493_10', 'SR-01000763269-3', 'BRD-K74195153-050-03-0', 'Q15634081', 'F2173-0530', '[4-amino-6-(2,5-dichlorophenyl)-s-triazin-2-yl]amine;maleic acid', '(Z)-2-butenedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine', '6-[2,5-bis(chloranyl)phenyl]-1,3,5-triazine-2,4-diamine;(Z)-but-2-enedioic acid', 'Irsogladine', 'Irsogladine', '57381-26-7']"	255.007851	0.8685600000000002	positive	mcedrug	pluskal_fda_drugs_5005_F17_id
QBKSWRVVCFFDOT-UHFFFAOYSA-N	QBKSWRVVCFFDOT	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	Cc1c(-c2c(O)c3c(cc2C)c(C(C)C)c(O)c(O)c3C=O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1	gossypol	"['gossypol', '303-45-7', '90141-22-3', '(-)-Gossypol', 'Pogosin', '(+)-Gossypol', 'Tash 1', '(R)-Gossypol', '(R)-(-)-Gossypol', 'No Fertil', '20300-26-9', 'AT 101', '(+/-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'BL 193', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", 'AT101', 'NSC 56817', 'Gossypol, (R)-', 'Gossypol, (S)-', 'NSC56817', 'NSC-56817', 'XNA7DR63CQ', 'NSC-624336', 'BRN 1917878', '8DY2X8LXW4', 'CHEMBL51483', 'KAV15B369O', 'DTXSID5023110', '303-45-7 (free)', ""2,2'-bi[8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene]"", ""2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", 'BL-193', 'MFCD00017352', 'NSC624336', 'NSC-726190', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-, (+)-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde', 'NCGC00016423-03', 'CAS-303-45-7', 'racemic-Gossypol', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde,1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", '4-08-00-03754 (Beilstein Handbook Reference)', 'DTXCID803110', '(+-)-Gossypol', '7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'Gossypol Sodium Salt', 'CCRIS 2689', 'Gissypol, (R)-', 'NSC-19048', 'Sodium Salt, Gossypol', '(S)-(+)-Gossypol', 'Gossypol, (+)-Isomer', 'Gossypol, (-)-Isomer', 'SR-01000597521', 'C30H30O8', 'Gossypol Dipotassium Salt', 'UNII-XNA7DR63CQ', 'Gossypol, (+-)-Isomer', 'Dipotassium Salt, Gossypol', 'UNII-8DY2X8LXW4', 'NSC 624336', 'ssypol', 'UNII-KAV15B369O', 'Thespesin', 'AI3-22957', 'HSDB 7872', 'Gossypol, 4', '(S)-Gossypol', 'GO3', 'Prestwick_1031', 'R-(-)-gossypol', 'Pogosin; AT101', 'Spectrum_000359', 'Spectrum_001521', 'Tocris-1964', 'ST065835', 'SpecPlus_000602', 'GOSSYPOL [MI]', 'GOSSYPOL [VANDF]', 'GOSSYPOL, R-', '1189561-66-7', 'Prestwick0_000677', 'Prestwick1_000677', 'Prestwick2_000677', 'Prestwick3_000677', 'Spectrum2_001472', 'Spectrum2_001624', 'Spectrum3_001102', 'Spectrum3_001516', 'Spectrum4_000846', 'Spectrum4_001931', 'Spectrum5_000693', 'Spectrum5_001035', ""8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", 'GOSSYPOL [MART.]', 'Gossypol from cotton seeds', 'UPCMLD-DP103', 'NCIMech_000271', 'cid_3503', 'SCHEMBL3939', 'BSPBio_000773', 'BSPBio_002804', 'BSPBio_003191', 'GOSSYPOL, (+)-', 'KBioGR_001451', 'KBioGR_002303', 'KBioSS_000839', 'KBioSS_002001', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (-)-"", 'MLS000028490', 'DivK1c_000173', 'DivK1c_006698', 'GOSSYPOL R-FORM [MI]', 'GOSSYPOL S-FORM [MI]', 'SPECTRUM1504019', 'SPBio_001423', 'SPBio_001687', 'SPBio_002694', 'BPBio1_000851', 'cid_227456', 'GTPL4204', 'UPCMLD-DP103:001', 'UPCMLD-DP103:002', 'BDBM23223', 'BDBM46555', 'KBio1_000173', 'KBio1_001642', 'KBio2_000839', 'KBio2_002001', 'KBio2_003407', 'KBio2_004569', 'KBio2_005975', 'KBio2_007137', 'KBio3_002024', 'KBio3_002691', 'EX-A068', 'NINDS_000173', 'QBKSWRVVCFFDOT-UHFFFAOYSA-N', 'HMS1570G15', 'HMS2097G15', 'HMS3262J15', 'HMS3268O22', 'HMS3413L10', 'HMS3651C18', 'HMS3677L10', 'HMS3868F13', '(+/-)-Gossypol from cotton seeds', 'BCP03607', 'Tox21_110434', 'Tox21_500847', 'CCG-35400', 'HB0304', 'NSC726190', 'NSC728875', 's6852', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahyd"", 'AKOS002140475', 'Tox21_110434_1', 'AT25344', 'BCP9000332', 'CS-0966', 'DB13044', 'LMPR0103330002', 'LP00847', 'NSC 726190', 'NSC-728875', 'SB17342', 'SDCCGSBI-0051726.P004', 'IDI1_000173', 'SMP2_000170', 'NCGC00016423-01', 'NCGC00016423-02', 'NCGC00016423-04', 'NCGC00016423-05', 'NCGC00016423-06', 'NCGC00016423-07', 'NCGC00016423-08', 'NCGC00016423-09', 'NCGC00016423-10', 'NCGC00016423-12', 'NCGC00016423-14', 'NCGC00016423-15', 'NCGC00016423-17', 'NCGC00016423-34', 'NCGC00025331-01', 'NCGC00025331-02', 'NCGC00025331-03', 'NCGC00025331-04', 'NCGC00025331-06', 'NCGC00025331-07', 'NCGC00261532-01', ""(2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", '7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-2,3,8-trihy droxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'AC-20251', 'AC-30274', 'AC-34521', 'AS-55885', 'BP-25397', 'HY-13407', 'HY-15464', 'NCI60_001588', 'NCI60_004391', 'SMR000058386', 'BCP0726000183', 'AB00052921', 'FT-0631917', 'NS00069172', 'SW197103-2', 'C07667', 'A820340', 'Q411882', 'J-017920', 'SR-01000597521-1', 'SR-01000597521-5', 'SR-01000597521-6', '(+/-)-Gossypol from cotton seeds, >=95% (HPLC)', 'BRD-K19295594-001-06-9', 'BRD-K19295594-001-10-1', 'BRD-K19295594-015-02-8', '( inverted exclamation markA)-GOSSYPOL FROM COTTON SEEDS', ""8-Formyl-1,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene"", ""(+/-)-2,2'-bis(8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalene)"", ""(-)-2,2'-Bis(1,6,7-trihydroxy-3-methyl-5-isopropyl-8-aldehydonaphthalene)"", ""(2,8'-dicarboxaldehyde, 1,1',6,6'7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(R)-2,2'-BIS(8-FORMYL-1,6,7-TRIHYDROXY-5-ISOPROPYL-3-METHYLNAPHTHALENE)"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-"", ""(+)1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(-)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (2S)-"", ""(2,2'-BINAPHTHALENE)-8,8'-DICARBOXALDEHYDE, 1,1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-5,5'-BIS(1-METHYLETHYL)-, (S)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'- hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2R)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1- methylethyl)-"", ""[2,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-2,2'-binaphthalene-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)[2,2'-binaphthalene]-8,8'-dicarboxaldehyde"", ""1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde"", ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", '7-(8-Formyl-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl))-2,3,8-trihydroxy-6-methyl-4-(methylethyl)naphthalenecarbaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde', 'ethanoic acid;7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde', 'Gossypol acetic acid', '12542-36-8', 'gossypol-Acetic acid', 'Gossypol acetate', '866541-93-7', 'Acetate gossypol', '5453-04-3', 'Gossypol (acetic acid)', '(-)-Gossypol acetic acid', '(S)-Gossypol (acetic acid)', '(R)-Gossypol acetic acid', '(R)-(-)-Gossypol acetic acid', 'Gossypol acetate, (R)-', 'Gossypol acetic acid, R-', 'AT-101 (acetic acid)', 'Gossypol acetic acid, (R)-', 'R-(-)-gossypol acetic acid', 'Gossypol acetic acid clathrate', 'GOSSYPOLACETATE', '(S)-Gossypol acetic acid', 'NSC 19048', 'U9GNI6VT5N', '(+/-)-Gossypol acetic acid', 'MLS000028630', 'MLS002702979', 'acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'NSC19048', 'SMR000058743', '12542-36-8 (ACETIC ACID)', '115038-46-5', ""acetic acid compound with (S)-1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde (1:1)"", '(+/-)-Gossypol-acetic acid;BL 193 (acetic acid)', 'UNII-U9GNI6VT5N', 'Acetate-gossypol', 'GossypolAcOHSalt', 'Aceticacidgossypol', 'Gossypol xAcetate', 'AT101 acetate', 'AT 101 acetic acid', 'Opera_ID_1014', 'Gossypol acetic acid [MI]', 'SCHEMBL352576', '(R)-Gossypol acetic acid salt', 'CHEMBL1516388', 'Gossypol acetic acid [WHO-DD]', 'HMS500I15', 'DTXSID90921593', 'HMS3651H13', '(-)-GOSSYPOL; ACETIC ACID', 'BCP09006', 'BCP24040', 'CCG-39212', 'HY-15464A', 'MFCD00058385', 'NSC727858', 's2303', 's2812', 'AKOS022188380', 'AT-101 (AT101)', 'CS-3859', 'NSC-727858', 'NCGC00178279-01', 'AC-34098', 'AS-15487', 'HY-17510', 'G0543', 'SW197103-3', 'F85115', 'F85296', '()-Gossypol-acetic acid;BL 193 (acetic acid)', '( inverted exclamation markA)-Gossypol-acetic acid', 'A900030', 'A920161', 'J-005228', ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde acetate salt"", ""1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-8,8'-dicarbaldehyde - acetic acid (1:1)"", '732279-26-4', ""Acetic acid compound with 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde"", ""Acetic acid compound with 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-8,8'-dicarbaldehyde (1:1)"", ""acetic acid compound with 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-8,8'-dicarbaldehyde (1:1)"", ""Acetic acid--1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-di(propan-2-yl)[2,2'-binaphthalene]-8,8'-dicarbaldehyde (1/1)"", 'aceticacid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde', 'AT 101 acetic acid; AT101 acetic acid;AT-101 acetic acid; (-)-Gossypol acetic acid; (R)-Gossypol acetic acid; Gossypol acetic acid', 'gossypol', 'Gossypol (acetic acid)', '12542-36-8']"	518.194068	2.04266	negative	mcedrug	pluskal_fda_drugs_5005_F17_id
YWGDOWXRIALTES-NRFANRHFSA-N	YWGDOWXRIALTES	O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1	O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1	Bepotastine	['Bepotastine', '125602-71-3', 'Betotastine', '190786-43-7', 'Tau 284', 'bepotastina', 'bepotastinum', 'UNII-HYD2U48IAS', '(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid', 'HYD2U48IAS', '(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid', 'CHEBI:71204', '4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid', '1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-', '4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'DTXSID90904947', '(S)-4-(4-((4-Chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid', '(+)-4-(((S)-p-Chloro-alpha-2-pyridylbenzyl)oxy)-1-piperidinebutyric acid', '4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-ium-1-yl]butanoate', 'BEPOTASTINE (MART.)', 'BEPOTASTINE [MART.]', '1-Piperidinebutanoic acid, 4-((4-chlorophenyl)-2-pyridinylmethoxy)-', '4-((S)-(4-CHLOROPHENYL)-2-PYRIDINYLMETHOXY)-1-PIPERIDINEBUTANOIC ACID', '4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid', 'Bepotastine [INN]', 'Bepotastine [USAN:INN]', '1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-', 'Bepotastine >90%', 'BEPOTASTINE [MI]', 'Bepotastine (USAN/INN)', 'BEPOTASTINE [USAN]', 'BEPOTASTINE [VANDF]', 'SCHEMBL29459', 'BEPOTASTINE [WHO-DD]', 'GTPL7466', 'CHEMBL1201758', 'TQP0323', 'DTXCID201334062', '(+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'CS-M1828', 'CS-M1895', 'HY-I0021', 's5940', 'AKOS015913983', 'AM84655', '(s)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid', 'NCGC00386356-02', 'NCGC00386356-05', 'AC-26366', 'AS-72863', 'NS00068360', 'D09705', 'D72208', 'AB01565803_02', 'EN300-6496553', 'J-519839', 'Q4890915', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)-methoxy]piperidino]butanoic acid', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]-butanoic acid', '(S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]butanoic acid', '1-Piperidinebutyric acid, (+)-4-(((S)-p-chloro-2-pyridylbenzyl)oxy)-', '(+)-4-(((S)-P-CHLORO-.ALPHA.-2-PYRIDYLBENZYL)OXY)-1-PIPERIDINEBUTYRIC ACID', '(S)-4-(4-((4-chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid monobenzenesulfonate', '(S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoicacid', '(s)-4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid', 'Bepotastine', 'Bepotastine', '125602-71-3']	388.15537	4.060780000000003	positive	mcedrug	pluskal_fda_drugs_5005_F17_id
PTGXAUBQBSGPKF-UHFFFAOYSA-N	PTGXAUBQBSGPKF	CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1	CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1	nylidrin	"['nylidrin', 'Buphenine', 'Buphenin', '447-41-6', 'Nilidrine', 'Suprifen-psb', 'Phenyl-sec-butyl norsuprifen', '4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol', 'Benzenemethanol, 4-hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)ethyl)-', 'p-Hydroxy-N-(1-methyl-3-phenylpropyl)norephedrine', '4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol', '695DKH33EI', 'DTXSID4023387', ""1-(p-Hydroxyphenyl)-2-(1'-methyl-3'-phenylpropylamino)-1-propanol"", 'Buphenine (INN)', '4-(1-Hydroxy-2-((4-phenylbutan-2-yl)amino)propyl)phenol', 'NCGC00015716-05', 'Nylidrinum', 'BUPHENINE [INN]', 'DTXCID103387', 'Bupheninum', 'Bufenina', 'Bufenina [INN-Spanish]', 'Bupheninum [INN-Latin]', 'Benzenemethanol, 4-hydroxy-.alpha.-[1-[(1-methyl-3-phenylpropyl)amino]ethyl]-', 'CAS-447-41-6', 'HSDB 3137', 'Buphenine [INN:BAN]', 'SKF 1700-A', 'EINECS 207-182-2', 'CS 6712', 'UNII-695DKH33EI', 'SR-01000002981', 'BENZENEMETHANOL, 4-HYDROXY-.ALPHA.-(1-((1-METHYL-3-PHENYLPROPYL)AMINO)ETHYL)-', 'Spectrum_001043', 'NYLIDRIN [HSDB]', 'NYLIDRIN [MI]', 'NYLIDRIN [VANDF]', 'Spectrum2_000967', 'Spectrum3_000529', 'Spectrum4_000458', 'Spectrum5_000996', 'p-Hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)ethyl)benzyl alcohol', '4-Hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)ethyl)benzenemethanol', 'Benzyl alcohol, p-hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)ethyl)-', 'BUPHENINE [WHO-DD]', 'Lopac0_000911', 'BSPBio_002117', 'KBioGR_000876', 'KBioSS_001523', 'DivK1c_000109', 'SCHEMBL159150', 'SPBio_000973', 'CHEMBL114655', 'CHEBI:91656', 'KBio1_000109', 'KBio2_001523', 'KBio2_004091', 'KBio2_006659', 'KBio3_001617', 'NINDS_000109', 'HMS3714L05', 'Tox21_110204', 'AKOS003368108', 'Tox21_110204_1', 'CCG-204993', 'DB06152', 'SDCCGSBI-0050886.P005', 'IDI1_000109', 'SMP1_000218', 'NCGC00015716-03', 'NCGC00015716-04', 'NCGC00015716-07', 'NCGC00015716-08', 'NCGC00015716-09', 'NCGC00015716-13', 'NCGC00089743-02', 'NCGC00089743-03', 'SBI-0050886.P004', 'NS00010342', 'D07551', 'E75906', 'AB00053509-11', 'AB00053509_12', 'EN300-18559873', 'Q851507', 'SR-01000002981-6', 'BRD-A36267905-003-12-7', '4-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]propyl}phenol', '4-(1-Hydroxy-2-[(1-methyl-3-phenylpropyl)amino]propyl)phenol #', '4-(1-HYDROXY-2-(1-METHYL-3-PHENYL-PROPYLAMINO)-PROPYL)-PHENOL', 'p-Hydroxy-.alpha.-[1-[(methyl-3-phenylpropyl)amino]ethyl]benzyl alcohol', 'Benzyl alcohol, p-hydroxy-.alpha.-[1-[(1-methyl-3-phenylpropyl)amino]ethyl]-', 'P-HYDROXY-.ALPHA.-(1-((1-METHYL-3-PHENYLPROPYL)AMINO)ETHYL)BENZYL ALCOHOL', 'Nylidrin (hydrochloride)', '849-55-8', 'nylidrin', 'Nylidrin (hydrochloride)', '849-55-8']"	299.188529	2.8531700000000004	positive	mcedrug	pluskal_fda_drugs_5005_F17_id
SVOQIEJWJCQGDQ-UHFFFAOYSA-N	SVOQIEJWJCQGDQ	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1	Eltrombopag	"['Eltrombopag', '496775-61-2', ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'SB497115', 'Eltrombopag [INN]', 'SB 497115', 'SB-497115', 'UNII-S56D65XJ9G', '(ZE)-Eltrombopag', 'Eltrombopag free base', 'CHEMBL461101', 'S56D65XJ9G', ""3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'DTXSID5057753', 'CHEBI:85010', 'Eltrombopag (SB-497115-GR)', '496775-61-2 (free base)', '1807882-48-9', '376591-99-0', 'NCGC00274067-01', ""(1,1'-Biphenyl)-3-carboxylic acid, 3'-((2Z)-(1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene)hydrazino)-2'-hydroxy-"", ""3'-{2-[(4E)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'AMG531', 'HSDB 8212', ""3'-((2Z)-2-(1-(3,4-DIMETHYLPHENYL)-3-METHYL-5-OXO-1,5-DIHYDRO-4H-PYRAZOL-4-YLIDENE)DIAZANYL)-2'-HYDROXYBIPHENYL-3-CARBOXYLIC ACID"", ""3'-{(2z)-2-(1-[3,4-dimethylphenyl]-3-methyl-5-oxo-1,5-dihydro-4h-pyrazol-4-ylidene)diazanyl}-2'-hydroxybiphenyl-3-carboxylic acid"", 'Eltrombopag- Bio-X', 'ELTROMBOPAG [MI]', 'SB-497 115', 'ELTROMBOPAG [VANDF]', 'ELTROMBOPAG [MART.]', 'SCHEMBL18910', 'ELTROMBOPAG [WHO-DD]', ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,"", 'MLS006010024', 'SCHEMBL164270', 'SCHEMBL211081', 'SCHEMBL211082', 'ELTROMBOPAG [EMA EPAR]', 'CHEMBL478463', 'GTPL6961', 'CHEMBL3186485', 'DTXCID6031542', 'SCHEMBL26684256', 'EX-A443', 'XDXWLKQMMKQXPV-QYQHSDTDSA-N', 'XDXWLKQMMKQXPV-UHFFFAOYSA-N', 'BCPP000243', 'HMS3655B14', 'HMS3743O17', 'AMY10836', 'BCP01884', 'Tox21_113965', 'BDBM50248106', 'MFCD20926253', 's4502', 'AKOS015920246', 'AKOS026750537', 'AKOS030524935', 'AKOS037515498', 'BCP9000641', 'CCG-269152', 'CS-1565', 'DB06210', 'EX-7216', 'SB19101', 'NCGC00274067-02', '3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid', 'AS-19180', 'AS-35176', 'BE164406', 'HY-15306', 'SMR004701208', 'CAS-496775-61-2', 'FT-0660417', 'NS00031938', 'SW219608-1', 'SB-497115-GR;SB497115', 'A25156', 'C75316', 'EN300-260743', 'AB01274808-01', 'AB01274808_02', 'EN300-1709152', 'EN300-23586760', 'Q411588', 'Z2568748600', ""(1,1'-BIPHENYL)-3-CARBOXYLIC ACID, 3'-(2-(1-(3,4-DIMETHYLPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)DIAZENYL)-2'-HYDROXY-"", ""(E)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazineyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""(Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-[(2Z)- [1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazinyl}-2'-hydroxy[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{N'-[1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydropyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-{N'-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", '3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid', '3-[(5E)-5-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]hydrazin-1-ylidene}-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[(5Z)-5-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]hydrazin-1-ylidene}-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2-hydroxy-[1,1-biphenyl]-3-carboxylic acid', ""SB 497115; SB497115GR;3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'Eltrombopag', 'Eltrombopag', '496775-61-2']"	442.164105	4.464450000000004	positive	mcedrug	pluskal_fda_drugs_5005_F18_id
JSDXOWVAHXDYCU-VXSYNFHWSA-N	JSDXOWVAHXDYCU	COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21	CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21	Cefminox	['Cefminox', '84305-41-9', 'Cefminox [INN]', 'MT 141', 'cefminox sodium', 'CMNX', 'Mt-141', '75481-73-1', 'Cefminox (INN)', 'PW08Y13465', '(6R,7S)-7-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((2S)-2-amino-2-carboxyethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R,7S)-', 'Cefminoxum', 'Cefminoxum [Latin]', 'CCRIS 5270', 'NCGC00181749-01', 'UNII-PW08Y13465', 'CEFMINOX [MI]', 'CEFMINOX [WHO-DD]', 'MT-141 FREE ACID', 'SCHEMBL49565', '(6R,7S)-7-[[2-[(2S)-2-amino-3-hydroxy-3-oxopropyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((2-amino-2-carboxyethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7alpha,7(S*)))-', 'CHEMBL1276342', 'GTPL12255', 'CHEBI:135817', 'DTXSID301016174', 'AKOS015895987', 'DB09062', 'NS00011867', 'D07642', 'Q5057239', '(6R,7S)-7-(2-(((S)-2-Amino-2-carboxyethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-7-(2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(7S)-7-(2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((((2-AMINO-2-CARBOXYETHYL)THIO)ACETYL)AMINO)-7-METHOXY-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, (6R-(6.ALPHA.,7.ALPHA.,7(S*)))-', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((2-(((2S)-2-AMINO-2-CARBOXYETHYL)THIO)ACETYL)AMINO)-7-METHOXY-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-, (6R,7S)-', '75498-96-3', 'Meicelin', 'Cefminox (sodium)', 'Antibiotic MT-141', 'Alteporina', 'Tencef', '92636-39-0', 'sodium;(6R,7S)-7-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'YNM4DBJ3N8', 'Sodium (6R,7S)-7-(2-(((S)-2-amino-2-carboxyethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Cefminox sodium [JAN]', 'UNII-YNM4DBJ3N8', 'Cefminox,(S)', 'sodium (6R,7S)-7-(2-((S)-2-amino-2-carboxyethylthio)acetamido)-7-methoxy-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Meicelin, MT-141', 'CHEBI:31371', 'AKOS015994686', 'CCG-269966', 'HY-128932', 'CS-0083195', 'D82147', 'Q27294610', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((2-amino-2-carboxyethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, monosodium salt, (6R-(6-alpha,7-alpha))-', 'sodium (6R,7S)-7-(2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium(6R,7S)-7-(2-(((S)-2-amino-2-carboxyethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Cefminox', 'Cefminox (sodium)', '75498-96-3']	519.066459	-1.948009999999997	both	mcedrug	pluskal_fda_drugs_5005_F18_id
JNMRHUJNCSQMMB-UHFFFAOYSA-N	JNMRHUJNCSQMMB	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	sulfathiazole	"['sulfathiazole', '72-14-0', 'Sulphathiazole', 'Sulfathiazol', '2-Sulfanilamidothiazole', 'Thiazamide', 'Sulfanilamidothiazole', 'Norsulfazole', 'Norsulfasol', '2-Sulfonamidothiazole', '4-Amino-N-(thiazol-2-yl)benzenesulfonamide', 'Neostrepsan', 'Sulfocerol', 'Thiozamide', 'Sulzol', '2-(Sulfanilylamino)thiazole', 'Formosulfathiazole', 'Sulfathiazolum', 'Azoquimiol', 'Azoseptale', 'Cerazole', 'Chemosept', 'Eleudron', 'Estafilol', 'Norsulfazol', 'Planomide', 'Poliseptil', 'Sanotiazol', 'Septozol', 'Sulfatiazol', 'Thiacoccine', 'Thiasulfol', 'Wintrazole', '2-Sulfanilamidothiazol', 'Cibazol', 'Duatok', 'Dulana', 'Coco-Thiazole', '2-(p-Aminobenzenesulfonamido)thiazole', 'N(1)-2-Thiazolylsulfanilamide', 'Streptosilthiazole', 'Sulfamul', '4-Amino-N-2-thiazolylbenzenesulfonamide', 'Usaf sn-9', 'Cerazol (suspension)', '2-(p-Aminobenzenesulphonamido)thiazole', 'Norsulfazolum', 'Ciba 3714', 'N1-(2-Thiazolyl)sulfanilamide', '4-Amino-N-(1,3-Thiazol-2-Yl)Benzene-1-Sulfonamide', 'Solfatiazolo', 'N1-2-Thiazolylsulfanilamide', 'M&B 760', 'Caswell No. 809B', '4-Amino-N-(1,3-thiazol-2-yl)benzenesulfonamide', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl-', 'Sulfanilamide, N1-2-thiazolyl-', 'RP 2090', 'N(sup 1)-2-Thiazolylsulfanilamide', '2090 R.P.', 'CCRIS 765', 'sulfthiazole', 'CHEBI:9337', '4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide', '2090 rp', 'M+B 760', 'UNII-Y7FKS2XWQH', 'Y7FKS2XWQH', 'HSDB 4380', '2-Sulfathiazole', '4-Amino-N-thiazol-2-yl-benzenesulfonamide', 'Sulfanilamide, N(1)-2-thiazolyl-', 'Sulfathiazol [INN-French]', 'Sulfatiazol [INN-Spanish]', 'EINECS 200-771-5', 'Sulfathiazolum [INN-Latin]', 'NSC 31812', 'NSC-31812', 'Triple sulfa (sulfathiazole)', 'EPA Pesticide Chemical Code 077903', 'NSC 683531', 'NSC-683531', 'Sulfanilamide, N(sup 1)-2-thiazolyl-', 'Sulfathiazole-13C6', 'DTXSID8026068', 'AI3-01050', 'Sodium sulfathiazole', 'CHEMBL437', 'DTXCID606068', ""N'-(2-Thiazolyl)sulfanilamide"", 'Sulfathiazole [USP:INN:BAN]', 'N(sup1)-(2-Thiazolyl)sulfanilamide', 'TRYSUL COMPONENT SULFATHIAZOLE', 'MFCD00005319', 'NSC683531', 'Sulfanilamide, N(sup1)-2-thiazolyl-', 'SULTRIN COMPONENT SULFATHIAZOLE', 'VAGILIA COMPONENT SULFATHIAZOLE', 'CAS-72-14-0', 'GYNE-SULF COMPONENT SULFATHIAZOLE', 'SULFATHIAZOLE COMPONENT OF TRYSUL', 'NCGC00016309-02', 'NCGC00016309-06', 'SULFATHIAZOLE COMPONENT OF SULTRIN', 'SULFATHIAZOLE COMPONENT OF VAGILIA', '4-Amino-N-(2-thiazolyl)benzenesulfonamide', 'Sulfanilamide, N1-4-thiazolin-2-ylidene-', 'SULFATHIAZOLE COMPONENT OF GYNE-SULF', 'Sulfathiazole 100 microg/mL in Acetonitrile', 'Sulfathiazol (INN-French)', 'Sulfatiazol (INN-Spanish)', 'Sulfathiazolum (INN-Latin)', 'SULFATHIAZOLE (MART.)', 'SULFATHIAZOLE [MART.]', 'SULFATHIAZOLE (USP-RS)', 'SULFATHIAZOLE [USP-RS]', 'Sulfathiazole (USP:INN:BAN)', 'Solfatiazolo [DCIT]', 'SULFATHIAZOLE (EP MONOGRAPH)', 'SULFATHIAZOLE [EP MONOGRAPH]', 'SULFATHIAZOLE (USP MONOGRAPH)', 'SULFATHIAZOLE [USP MONOGRAPH]', '2-Sulfanilamidothiazol [German]', 'SR-05000001722', 'sulfatiazolo', 'Sulfathiazole; 4-Amino-N-(thiazol-2-yl)benzenesulfonamide', 'Enterobiocine', 'Sulfavitina', 'Cerazol', 'Sulfaplex', 'YTZ', 'Prestwick_430', 'Spectrum_001000', '4-amino-N-2-thiazolyl Benzenesulfonamide', 'Benzenesulfonamide, 4 amino N 2 thiazolyl', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl', 'Prestwick0_000016', 'Prestwick1_000016', 'Prestwick2_000016', 'Prestwick3_000016', 'Spectrum2_000841', 'Spectrum3_001729', 'Spectrum4_000348', 'Spectrum5_001441', 'Sulfathiazole (USP/INN)', 'N-2-Thiazolylsulfanilamide', 'SULFATHIAZOLE [MI]', 'Epitope ID:122234', 'SULFATHIAZOLE [INN]', 'Cambridge id 5251400', 'cid_5340', 'SULFATHIAZOLE [HSDB]', 'Oprea1_105970', 'Oprea1_297844', 'SCHEMBL94165', 'BSPBio_000051', 'BSPBio_003378', 'KBioGR_000755', 'KBioSS_001480', 'SULFATHIAZOLE [VANDF]', '[(4-Aminophenyl)sulfonyl]-1,3-thiazol-2-ylamine', 'MLS002154174', 'N-1-2-Thiazolylsulfanilamide', 'DivK1c_000560', 'SPECTRUM1500553', 'SPBio_000821', 'SPBio_001972', 'SULFATHIAZOLE [WHO-DD]', 'BPBio1_000057', 'WLN: T5N CSJ BMSWR DZ', 'GTPL12699', 'HMS501L22', 'KBio1_000560', 'KBio2_001480', 'KBio2_004048', 'KBio2_006616', 'KBio3_002598', 'D06BA02', 'J01EB07', 'N(sup1)-2-Thiazolylsulfanilamide', 'NINDS_000560', 'HMS1568C13', 'HMS1921C07', 'HMS2092K09', 'HMS2095C13', 'HMS2259A13', 'HMS3652A03', 'HMS3712C13', 'Pharmakon1600-01500553', 'SULFATHIAZOLE [GREEN BOOK]', 'SULFATHIAZOLE [ORANGE BOOK]', 'AMY33440', 'HY-B0507', 'NSC31812', 'SULFATHIAZOLE (TRIPLE SULFA)', 'Tox21_110363', 'Tox21_202243', 'Tox21_303238', 'BDBM50027796', 'CCG-40296', 'NSC757331', 's3116', '2-(4-Aminobenzenesulfonamido)thiazole', 'AKOS000108630', 'Tox21_110363_1', 'DB06147', 'NSC-757331', 'SDCCGMLS-0065585.P001', 'IDI1_000560', 'N(SUP1)-2-THIAZOYLSULFANILAMIDE', 'NCGC00016309-01', 'NCGC00016309-03', 'NCGC00016309-04', 'NCGC00016309-05', 'NCGC00016309-07', 'NCGC00016309-08', 'NCGC00016309-09', 'NCGC00016309-10', 'NCGC00016309-14', 'NCGC00091133-01', 'NCGC00091133-02', 'NCGC00091133-03', 'NCGC00091133-04', 'NCGC00257187-01', 'NCGC00259792-01', 'AC-12783', 'DS-17245', 'NCI60_002730', 'SMR000017368', 'Pyridine,2-(chloromethyl)-3,4-dimethoxy-', 'SBI-0051527.P004', '4-amino-N-(thiazol-2-yl)-benzenesulfonamide', 'AB00052102', 'BB 0245015', 'FT-0631310', 'NS00000201', 'SW149625-4', '4-[(1,3-Thiazol-2-yl)aminosulfonyl]aniline', 'EN300-18132', 'Sulfathiazole 1000 microg/mL in Acetonitrile', 'Sulfathiazole, analytical standard, >=98.0%', 'D01047', 'D70411', 'AB00052102_14', 'AB00052102_15', 'Q408427', 'Sulfathiazole, VETRANAL(TM), analytical standard', 'TRIPLE SULFA (SULFATHIAZOLE) [ORANGE BOOK]', '4-Amino-N-(1,3-thiazol-2-yl)benzenesulfonamide #', 'Q-201765', 'SR-05000001722-1', 'SR-05000001722-3', 'Sulfathiazole, Antibiotic for Culture Media Use Only', 'BRD-K14705039-001-05-7', 'BRD-K14705039-001-08-1', 'Z57198680', 'F1443-4816', 'Sulfathiazole, European Pharmacopoeia (EP) Reference Standard', 'Sulfathiazole, United States Pharmacopeia (USP) Reference Standard', 'sulfathiazole', 'Sulfathiazole', '72-14-0']"	255.013619	0.65687	both	mcedrug	pluskal_fda_drugs_5005_F18_id
FEZBIKUBAYAZIU-UHFFFAOYSA-N	FEZBIKUBAYAZIU	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC	trimethobenzamide	['trimethobenzamide', '138-56-7', 'Benzacot', 'Stemetic', 'Tribenzagan', 'Trimetobenzamida', 'Trimethobenzamidum', 'N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide', 'emedur', 'Ametik damla', 'Trimethobenzamide [INN]', 'Trimethobenzamidum [INN-Latin]', 'Trimetobenzamida [INN-Spanish]', 'Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-', 'HSDB 3198', 'EINECS 205-332-1', 'UNII-W2X096QY97', '4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine', 'CHEBI:27796', 'W2X096QY97', 'DTXSID8023711', 'N-((2-Dimethylaminoethoxy)benzyl)-3,4,5-trimethoxybenzamide', 'Benzamide, N-(p-(2-(dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxy-', 'N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide', 'Benzamide, N-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-3,4,5-trimethoxy-', 'Trimethobenzamide (INN)', 'N-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide', 'Trimethobenzamidum (INN-Latin)', 'Trimetobenzamida (INN-Spanish)', 'N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide', 'NCGC00016509-01', 'CAS-554-92-7', 'trimetobenzamide', 'N-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide', 'N-((4-(2-dimethylaminoethoxy)phenyl)methyl)-3,4,5-trimethoxybenzamide', 'Ametik damla (TN)', 'Spectrum_000117', 'Prestwick0_000080', 'Prestwick1_000080', 'Prestwick2_000080', 'Prestwick3_000080', 'Spectrum2_000844', 'Spectrum3_001377', 'Spectrum4_000371', 'Spectrum5_000969', 'SCHEMBL28858', 'BSPBio_000299', 'BSPBio_002934', 'KBioGR_000861', 'KBioSS_000557', 'DivK1c_000425', 'TRIMETHOBENZAMIDE [MI]', 'SPBio_000827', 'SPBio_002220', 'BPBio1_000329', 'DTXCID403711', 'GTPL7614', 'TRIMETHOBENZAMIDE [HSDB]', 'CHEMBL1201256', 'KBio1_000425', 'KBio2_000557', 'KBio2_003125', 'KBio2_005693', 'KBio3_002154', 'TRIMETHOBENZAMIDE [VANDF]', 'R06AA10', 'NINDS_000425', 'HMS3604F21', 'TRIMETHOBENZAMIDE [WHO-DD]', 'N-[p-[2-(Dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxybenzamide', 'AKOS007167113', 'DB00662', 'IDI1_000425', 'NCGC00016509-02', 'NCGC00016509-03', 'NCGC00016509-08', 'AS-76970', 'HY-12751', 'SBI-0051546.P002', 'AB00053561', 'CS-0012340', 'NS00010374', 'C07178', 'D08643', 'D94499', 'EN300-119183', 'AB00053561_08', 'A886218', 'Boc-(S)-3-Amino-3-(4-cyano-phenyl)-propionicacid', 'Q7842199', 'BRD-K34415467-003-05-6', 'BRD-K34415467-003-08-0', 'Z667611948', 'N-(4-[2-(Dimethylamino)ethoxy]benzyl)-3,4,5-trimethoxybenzamide #', 'N-[(4-{[2-(dimethylamino)ethyl]oxy}phenyl)methyl]-3,4,5-tris(methyloxy)benzamide', '4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine; N- {4-[2-(Dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide', 'Trimethobenzamide hydrochloride', '554-92-7', 'Trimethobenzamide HCL', 'Tigan', 'Nauseton', 'Poligerim', 'Ametik hydrochloride', 'Ibikin', 'Anaus', 'Ro 2-9578', 'N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide hydrochloride', 'UNII-WDQ5P1SX7Q', 'WDQ5P1SX7Q', 'EINECS 209-075-6', 'NSC 37882', 'NSC-37882', 'DTXSID7047774', 'Tribenzagan Hydrochloride', 'Trimethobenzamide hydrochloride [USP]', 'N-(p-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide monohydrochloride', 'Benzamide, N-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-3,4,5-trimethoxy-, monohydrochloride', 'DTXCID7027754', 'Tebamide', 'Trimethobenzamide (hydrochloride)', 'NSC37882', '4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine hydrochloride', 'N-(p-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide hydrochloride', 'Trimethobenzamide hydrochloride (USP)', '554-92-7 (HCl)', 'Ticon', 'Benzamide, N-(p-(2-(dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxy-, hydrochloride', 'Benzamide, N-(p-(2-(dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxy-, monohydrochloride', 'N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide;hydrochloride', 'T-Gen', 'N-{[4-(2-dimethylaminoethoxy)phenyl]methyl}-3,4,5-trimethoxy-benzamide hydrochloride', 'TRIMETHOBENZAMIDE HYDROCHLORIDE (MART.)', 'TRIMETHOBENZAMIDE HYDROCHLORIDE (USP-RS)', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [MART.]', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [USP-RS]', 'TRIMETHOBENZAMIDEHYDROCHLORIDE', 'TRIMETHOBENZAMIDE HYDROCHLORIDE (USP MONOGRAPH)', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [USP MONOGRAPH]', 'N-[4-[2-(Dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxybenzamide Hydrochloride', 'Prestwick_526', 'TrimethobenzamideHCL', 'SCHEMBL41339', 'MLS002154193', 'SPECTRUM1500594', 'CHEMBL1200887', 'WIIZEEPFHXAUND-UHFFFAOYSA-N', 'HMS1568O21', 'HMS1921G21', 'Pharmakon1600-01500594', 'Tox21_110465', 'CCG-40276', 'HY-12751A', 'MFCD00057999', 'NSC757359', 's5483', 'AKOS022172835', 'Tox21_110465_1', 'CS-7696', 'NSC-757359', 'Benzamide,N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-,monohydrochloride', 'NCGC00016509-06', 'NCGC00094803-01', 'NCGC00094803-02', 'Benzamide,4,5-trimethoxy-, hydrochloride', 'BS-17063', 'SMR001233483', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [MI]', 'Benzamide,4,5-trimethoxy-, monohydrochloride', 'NS00080136', 'T3525', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [VANDF]', 'C75602', 'D02733', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [WHO-DD]', 'EN300-7373299', 'Trimethobenzamide Hydrochloride Preservative Free', 'WLN: 1OR BO1 CO1 EVM1R DO2N1&1 &GH', 'A870178', 'TIGAN(R) (TRIMETHOBENZAMIDE HYDROCHLORIDE)', 'SR-05000001733-3', 'TRIMETHOBENZAMIDE HYDROCHLORIDE [ORANGE BOOK]', 'Q27292581', 'N-[p-[2-(Dimethylamino)ethoxy]benzyl]-3,5-trimethoxybenzamide hydrochloride', '4-[(2-Dimethylamino)ethoxy]-N-(3,5-trimethoxybenzoyl)benzylamine hydrochloride', 'N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide hydrochloride', 'N-[[4-[2-(Dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide Monohydrochloride', 'trimethobenzamide', 'Trimethobenzamide (hydrochloride)', '554-92-7']	388.199822	0.6237400000000011	positive	mcedrug	pluskal_fda_drugs_5005_F18_id
LPQZKKCYTLCDGQ-WEDXCCLWSA-N	LPQZKKCYTLCDGQ	CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O	C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	Tazobactam	['Tazobactam', '89786-04-9', 'Tazobactam acid', 'Tazobactamum', 'YTR-830H', 'YTR 830H', '(2S,3S,5R)-3-((1H-1,2,3-triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', 'CL-298741', 'CL 298,741', 'CHEMBL404', 'YTR 830', 'CHEBI:9421', 'SE10G96M8W', '(2S,3S,5R)-3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', 'YTR 830 H', '89786-04-9 (free acid)', 'NSC-759887', 'CL-298741;YTR-830H', '(2S,3S,5R)-3-METHYL-4,4,7-TRIOXO-3-(1H-1,2,3-TRIAZOL-1-YLMETHYL)-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', 'YTR830', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide', 'SR-01000872598', 'Tazobactamum [INN-Latin]', 'UNII-SE10G96M8W', 'YTR830H', 'CCRIS 2203', 'MFCD00867002', 'Tazobactam,(S)', 'Tazobactam [USAN:USP:INN:BAN]', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, (2S,3S,5R)-', 'Cl 298741', 'Tazobactam, Free acid', 'BRN 4787943', 'CL298741', 'TAZOBACTAM [MI]', 'TAZOBACTAM [INN]', 'TAZOBACTAM [JAN]', '89785-84-2', 'TAZOBACTAM [USAN]', 'EC 618-303-7', 'TAZOBACTAM [USP-RS]', 'TAZOBACTAM [WHO-DD]', 'BIDD:GT0212', 'SCHEMBL122302', 'Tazobactam (JP17/USP/INN)', 'DTXSID8023634', 'GTPL10789', 'TAZOBACTAM [USP IMPURITY]', 'LPQZKKCYTLCDGQ-WEDXCCLWSA-N', 'HMS3714G17', 'TAZOBACTAM [USP MONOGRAPH]', '(2S,3S,5S)-3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide', 'BCP09757', 'EX-A1377', 'HY-B1418', 'BDBM50053173', 's3077', 'AKOS015960801', 'AC-7620', 'CCG-207890', 'CS-4914', 'DB01606', 'DS-8301', 'NSC 759887', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 4,4-dioxide', 'NS00006778', 'T3732', 'C07771', 'D00660', 'D78146', 'T-1445', 'A843310', 'Q423376', 'Tazobactam, Antibiotic for Culture Media Use Only', 'SR-01000872598-1', 'SR-01000872598-2', '89786-04-9, 89785-84-2 (sodium salt)', 'BRD-K14312455-001-01-6', '(2S,3S,5R)-3-((1H-1,2,3-triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid4,4-dioxide', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1-triazolylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda(6)-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4lambda 6-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4lambda6-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,3S,5R)-3-methyl-4,4,7-tris(oxidanylidene)-3-(1,2,3-triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, (2S-(2alpha,3beta,5alpha))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7- oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, [2S- (2alpha,3beta,5alpha)]-', 'Tazobactam', 'Tazobactam', '89786-04-9']	300.05284	-1.523199999999998	both	mcedrug	pluskal_fda_drugs_5005_F18_id
ZDZOTLJHXYCWBA-VCVYQWHSSA-N	ZDZOTLJHXYCWBA	CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C	CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	docetaxel	['docetaxel', '114977-28-5', 'Taxotere', 'Docetaxel anhydrous', 'Docetaxol', 'Docetaxel Winthrop', 'EmDOC', 'RP-56976', 'Docetaxolum', 'Docefrez', 'Taxoel', 'Docetaxel Kabi', 'Docetaxel [INN]', 'Docecad', 'NSC 628503', 'DTXSID0040464', 'Docetaxel Teva', 'Docetaxel Accord', 'N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyltaxol', 'RP 56976', 'TXL', 'Docetaxel, anhydrous', 'NSC-628503', 'UNII-699121PHCA', 'CHEBI:4672', 'DOCETAXEL MYLAN', 'HSDB 6965', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol', '699121PHCA', 'Taxotere (TN)', 'DOCETAXEL TEVA PHARMA', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel', 'DTXCID8020464', 'NSC628503', 'CABAZITAXEL METABOLITE (RP56976)', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester', 'Docetaxel, Trihydrate', 'taxotel', 'DOCETAXEL (USP-RS)', 'UNII-15H5577CQD', 'MFCD00800737', 'BIND 014', 'DOCETAXEL (EP MONOGRAPH)', 'DOCETAXEL (USP IMPURITY)', 'CKD-810', 'DOCETAXEL (USP MONOGRAPH)', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate', '(2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate', '4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-', 'CAS-114977-28-5', 'NSC 759850', 'Docetaxolum [INN-Latin]', 'DOCETAXEL TRIHYDRATE (EP MONOGRAPH)', 'docetaxelum', 'MFCD00871399', 'docetaxel 114977-28-5', 'XRP-6976L', 'ANX-514', 'SDP-014', 'SID 530', 'Docetaxel (TN)', 'Docetaxel- Bio-X', 'NCGC00181306-01', 'NCGC00181306-02', '4-(acetyloxy)-13alpha-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Taxotere (Aventis)', 'CID148124', 'Docetaxolum (Latin)', 'N-debenzoyl-N-Boc-10-deacetyl taxol', 'RP56976', 'bind-014', 'Docetaxel (JAN/INN)', 'DOCETAXEL [JAN]', 'DOCETAXEL [MI]', 'CHEMBL92', 'DOCETAXEL [HSDB]', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,1313-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, trihydrate, (alphaR,betaS)-', 'SCHEMBL4419', 'N Debenzoyl N tert butoxycarbonyl 10 deacetyltaxol', 'GTPL6809', 'BIND 014 [WHO-DD]', 'BDBM36351', 'SYP-0704A', 'ZDZOTLJHXYCWBA-VCVYQWHSSA-', 'AMY4356', 'L01CD02', 'ZDZOTLJHXYCWBA-VCVYQWHSSA-N', '114977-28-5, Docetaxel', 'HMS2089K08', 'EX-A1206', 'HY-B0011', 'Tox21_112781', 'Tox21_113088', 'AC-383', 'DOCETAXEL ANHYDROUS [WHO-DD]', 'AKOS015960718', 'AKOS024457953', 'Tox21_112781_1', 'CS-1144', 'DB01248', 'KS-1452', 'Docetaxel, purum, >=97.0% (HPLC)', 'NCGC00181306-04', 'NCGC00242509-01', 'BD164373', 'D4102', 'NS00006849', 'D07866', 'EN300-123047', 'AB01273941-01', 'AB01273941-02', 'Q420436', 'SR-01000003023', 'W-60384', 'Q-100074', 'SR-01000003023-5', 'BRD-K30577245-001-04-3', 'BRD-K30577245-341-01-9', 'Z1546621742', 'Anhydrous Docetaxel, European Pharmacopoeia (EP) Reference Standard', '(1S,2S,3R,4S,5R,7S,8S,10R,13S)-4-Acetoxy-2-benzoyloxy-5,20-epoxy-1,7,10-trihydroxy-9-oxotax-11-en-13-yl (2R,3S)-3-(1,1-dimethylethyl)oxycarbonylamino-2-hydroxy-3-phenylpropanoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxybenzenepropanoate', '(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5.BETA.,20-EPOXY-1,2.ALPHA.,4,7.BETA.,10.BETA.,13.ALPHA.-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE', '(2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5beta,20-EPOXY-1,2alpha,4,7beta,10beta,13alpha-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE', '[2aR-[2a?,4?,4a?,6?,9?(?R*,?S*),11?,12?,12a?,12b?]]-?-[[(1,1-Dimethylethoxy)carbonyl]amino]-?-hydroxy-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester benzenepropanoic acid', '[acetoxy-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-trihydroxy-tetramethyl-oxo-[?]yl] benzoate', '114915-20-7', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aR,6R,9S,11S,12S,12aS,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,4a,6,11-tetrahydroxy-8,12a,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR)-, hydrate (1:3)', 'Benzenepropanoic acid,1-dimethylethoxy)carbonyl]amino]-.alpha.-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (.alpha.R,.beta.S)', 'docetaxel', 'Docetaxel', '114977-28-5']	807.346605	3.1501800000000024	both	mcedrug	pluskal_fda_drugs_5005_F18_id
JWHAUXFOSRPERK-UHFFFAOYSA-N	JWHAUXFOSRPERK	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1	propafenone	"['propafenone', '54063-53-5', 'Rythmol', 'Propafenona', 'Propafenonum', 'Propafenonum [INN-Latin]', 'Propafenona [INN-Spanish]', 'Propafenon Hexal', 'GNF-Pf-4594', '1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one', '1-(2-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone', 'EINECS 258-955-6', '1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one', 'UNII-68IQX3T69U', 'Propafenone (INN)', '68IQX3T69U', 'DTXSID9045184', 'CHEBI:63619', 'HSDB 7929', 'CHEMBL631', 'DTXCID7025184', '1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one', '1-Propanone, 1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-', 'NCGC00015819-06', ""2-(2'-hydroxy-3'-propylaminopropoxy)-omega-phenylpropiophenone"", '1-(2-(2-Hydroxy-3-propylaminopropoxy)phenyl)-3-phenylpropan-1-one', 'PROPAFENONE [INN]', 'Propafenonum (INN-Latin)', 'Propafenona (INN-Spanish)', 'Propafenone [INN:BAN]', '1-[2-(2-hydroxy-3-propylamino-propoxy)phenyl]-3-phenyl-propan-1-one', '1-Propanone, 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-', 'CAS-54063-53-5', 'Propafenon hexal (TN)', 'Rhytmol', '1-[2-(2-hydroxy-3-propylaminopropoxy)phenyl]-3-phenylpropan-1-one', '(R)-SA-79', 'Spectrum_001612', 'PROPAFENONE [MI]', 'Prestwick0_000499', 'Prestwick1_000499', 'Prestwick2_000499', 'Prestwick3_000499', 'Spectrum2_001603', 'Spectrum3_001905', 'Spectrum4_000209', 'Spectrum5_001271', 'PROPAFENONE [INCI]', 'C07381', 'PROPAFENONE [VANDF]', 'Lopac0_000919', 'SCHEMBL27865', 'BSPBio_000397', 'BSPBio_001465', 'BSPBio_003470', 'KBioGR_000817', 'KBioSS_002092', 'PROPAFENONE [WHO-DD]', 'DivK1c_000906', 'phenyl)-3-phenylpropan-1-one', 'SPBio_001605', 'SPBio_002318', 'BPBio1_000437', 'GTPL2561', 'SCHEMBL16730120', 'BCBcMAP01_000079', 'KBio1_000906', 'KBio2_002092', 'KBio2_004660', 'KBio2_007228', 'KBio3_002974', 'C01BC03', 'NINDS_000906', 'HMS1791J07', 'HMS1989J07', 'HMS2089E09', 'HMS3259O16', 'HMS3402J07', 'HMS3656O08', 'HY-B0432', 'Tox21_110228', 'BDBM50067133', 's2500', 's5789', '1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one', 'AKOS000276940', 'AKOS022106720', 'Tox21_110228_1', 'CCG-205001', 'DB01182', 'NC00582', 'SDCCGSBI-0050894.P004', 'IDI1_000906', 'NCGC00015819-04', 'NCGC00015819-05', 'NCGC00015819-07', 'NCGC00015819-08', 'NCGC00015819-10', 'NCGC00015819-11', 'NCGC00015819-15', 'NCGC00015819-24', 'NCGC00089784-02', 'NCGC00089784-03', 'NCGC00089784-04', 'NCGC00089784-05', 'SBI-0050894.P003', '1-(2-(2-hydroxy-3-(propylamino)propoxy)', 'AB00053687', 'CS-0009325', 'FT-0630665', 'FT-0645120', 'FT-0674052', 'FT-0674053', 'NS00010400', 'SW196964-3', 'EN300-58332', 'D08435', 'AB00053687-14', 'AB00053687_15', 'AB00053687_16', 'A829936', 'Q662511', 'BRD-A26334849-001-02-1', 'BRD-A26334849-003-05-0', 'BRD-A26334849-003-16-7', ""2'-[2-Hydroxy-3-(propylamino)propoxy]-3-phenylpropiophenone"", ""(+/-)-2'-(2-hydroxy-3-propylaminopropoxy)-3-phenylpropiophenone"", '1-[2-[2-oxo-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one', '1-(2-[2-Hydroxy-3-(propylamino)propoxy]phenyl)-3-phenyl-1-propanone #', '1-[2-(2-Hydroxy-3-propylamino-propoxy)-phenyl]-3-phenyl-propan-1-one', '1-[2-(2-Hydroxy-3-propylamino-propoxy)-phenyl]-3-phenyl-propan-1-one (propafenone)', '9083-41-4', 'PROPAFENONE HYDROCHLORIDE', '34183-22-7', 'Propafenone HCl', 'Rytmonorm', 'Arythmol', 'Pronon', 'Rythmol SR', 'Rhythmonorm', 'Propafenone (hydrochloride)', 'Propafenon hydrochlorid', '1-(2-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one hydrochloride', 'SA-79 (hydrochloride)', 'UNII-33XCH0HOCD', '33XCH0HOCD', 'EINECS 251-867-9', 'WZ 884', 'NSC-758640', '1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride', 'CHEBI:8466', 'MFCD00079243', ""2'-(2-Hydroxy-3-(propylamino)propoxy)-3-phenylpropiophenone hydrochloride"", '1-Propanone, 1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-, hydrochloride', 'MLS000069682', 'Baxarytmon', 'Fenoprain', '1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-1-propanone hydrochloride', '1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride', 'NSC 758640', 'SMR000058493', 'Propafenone hydrochloride [USAN:USP:JAN]', ""Propiophenone, 2'-(2-hydroxy-3-(propylamino)propoxy)-3-phenyl-, hydrochloride"", 'SA 79', '1-[2-(2-Hydroxy-3-(propylamino)propoxy)phenyl]-3-phenyl-1-propanone hydrochloride', 'PROPAFENONE HYDROCHLORIDE (MART.)', 'PROPAFENONE HYDROCHLORIDE [MART.]', 'PROPAFENONE HYDROCHLORIDE (USP-RS)', 'PROPAFENONE HYDROCHLORIDE [USP-RS]', 'Propafenone hydrochloride (USAN:USP:JAN)', 'Propafenon hydrochlorid [German]', 'PROPAFENONE HYDROCHLORIDE (EP MONOGRAPH)', 'PROPAFENONE HYDROCHLORIDE [EP MONOGRAPH]', 'PROPAFENONE HYDROCHLORIDE (USP MONOGRAPH)', 'PROPAFENONE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000000192', 'Hydrochloride, Propafenone', '2-hydroxy-3-(2-(3-phenylpropanoyl)phenoxy)-N-propylpropan-1-aminium chloride', '2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]-N-propylpropan-1-aminium chloride', 'Prestwick_831', 'Rythmol (TN)', 'RYTHMOLSR', 'Opera_ID_1835', 'SCHEMBL41412', 'MLS001148185', 'MLS002222267', 'SPECTRUM1503935', 'CHEMBL1201063', 'HY-B0432A', 'XWIHRGFIPXWGEF-UHFFFAOYSA-N', 'DTXSID101017233', 'HMS1569D19', 'HMS1922M16', 'Pharmakon1600-01503935', 'BCP28548', 'Tox21_500919', 'CCG-39061', 'NSC758640', 'PROPAFENONE HYDROCHLORIDE [MI]', 'AKOS008901409', 'Propafenone hydrochloride (JP17/USP)', 'KS-5030', 'LP00919', 'PROPAFENONE HYDROCHLORIDE [JAN]', 'PROPAFENONE HYDROCHLORIDE [USAN]', 'NCGC00094230-01', 'NCGC00094230-02', 'NCGC00094230-03', 'NCGC00094230-04', 'NCGC00094230-05', 'NCGC00261604-01', 'PROPAFENONE HYDROCHLORIDE [VANDF]', 'AC-11360', 'AC-33196', 'PROPAFENONE HYDROCHLORIDE [WHO-DD]', 'SY102091', 'EU-0100919', 'FT-0630579', 'NS00089639', 'P2301', 'EN300-51034', 'D00640', 'P 4670', 'PROPAFENONE HYDROCHLORIDE [ORANGE BOOK]', 'A822113', 'J-019481', 'SR-01000000192-2', 'SR-01000000192-6', 'Q27108087', 'Z608353988', '1-(2-[2-Hydroxy-3-(propylamino)propoxy]phenyl)-3-phenyl-1propanone', ""2'-(2-hydroxy-3-propylaminopropoxy)-3-phenylpropiophenone hydrochloride"", 'Propafenone hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-[2-[2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one hydrochloride', 'hydron;1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one;chloride', 'Propafenone hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1-(2-((2RS)-2-Hydroxy-3-(propylamino)propyloxy)phenyl)-3-phenylpropan-1-one monohydrochloride', 'propafenone', 'Propafenone (hydrochloride)', '34183-22-7']"	341.199094	2.669570000000001	positive	mcedrug	pluskal_fda_drugs_5005_F18_id
WLWFNJKHKGIJNW-UHFFFAOYSA-N	WLWFNJKHKGIJNW	CN1C(=O)CC(c2ccccc2)C1=O	CN1C(=O)CC(c2ccccc2)C1=O	Phensuximide	['Phensuximide', '86-34-0', 'Milontin', 'Succitimal', 'Lifene', 'Epimid', 'Phensuximid', '1-methyl-3-phenylpyrrolidine-2,5-dione', 'Phenylsuximide', 'Milonton', 'phensuccimide', 'Fenosuccimide', 'Mirontin', 'Fensuccimide', 'Phensuximidum', 'Methylphenylsuccinimide', '1-Methyl-3-phenyl-2,5-pyrrolidinedione', 'Succinimide, N-methyl-2-phenyl-', 'Fensuximida', 'N-Methyl-2-phenylsuccinimide', '1-Methyl-3-Phenylsuccinimide', 'N-Methyl-alpha-phenylsuccinimide', 'racemic phensuximide', 'Fensuximida [INN-Spanish]', 'Phensuximidum [INN-Latin]', 'PM 334', '1-Methyl-3-phenylpyrrolidin-2,5-dione', 'AI3-20372', '2,5-Pyrrolidinedione, 1-methyl-3-phenyl-', 'EINECS 201-664-6', 'UNII-6WVL9C355G', 'NSC-760079', 'BRN 0155329', '6WVL9C355G', 'DTXSID4023460', 'PM-334', '(+/-)-N-Methyl-2-phenylsuccinimide', 'N-METHYL-3-PHENYLPYRROLIDINEDIONE', 'Phensuximide [USP:INN:BAN]', 'CHEBI:8079', 'DTXCID903460', 'N-Methyl-.alpha.-phenylsuccinimide', '5-21-11-00188 (Beilstein Handbook Reference)', 'Epimid; Lifene; Milontin; Milonton', 'N-METHYL-3-PHENYLSUCCINIMIDE', 'NSC 760079', 'Fensuccimide [DCIT]', 'Fensuximida (INN-Spanish)', 'Phensuximidum (INN-Latin)', 'PHENSUXIMIDE (MART.)', 'PHENSUXIMIDE [MART.]', 'PHENSUXIMIDE (USP-RS)', 'PHENSUXIMIDE [USP-RS]', 'Phensuximide (USP:INN:BAN)', '2,5-PYRROLIDINEDIONE, 1-METHYL-3-PHENYL-, (+/-)-', 'PHENSUXIMIDE (USP IMPURITY)', 'PHENSUXIMIDE [USP IMPURITY]', 'RS-Phensuximide', 'Milontin (TN)', '(+-)-N-Methyl-2-phenylsuccinimide', 'CAS-86-34-0', 'NCGC00016339-01', 'Prestwick0_001061', 'Prestwick1_001061', 'Prestwick2_001061', 'Prestwick3_001061', 'Phensuximide (USP/INN)', 'PHENSUXIMIDE [MI]', 'PHENSUXIMIDE [INN]', 'CHEMBL797', 'PHENSUXIMIDE [VANDF]', 'SCHEMBL35333', 'BSPBio_001042', 'MLS002154134', '(+/-)-PHENSUXIMIDE', 'n-methyl-2-phenyl-succinimide', 'PHENSUXIMIDE [WHO-DD]', '2,5-Pyrrolidinedione, 1-methyl-3-phenyl-, (+-)-', 'SPBio_002961', 'BPBio1_001148', 'GTPL7612', 'N03AD02', 'WLWFNJKHKGIJNW-UHFFFAOYSA-N', 'HMS1571E04', 'HMS2098E04', 'HMS2235H10', 'HMS3264E08', 'HMS3369L21', 'HMS3715E04', 'HMS3887E05', 'Pharmakon1600-01505458', 'PHENSUXIMIDE [ORANGE BOOK]', 'EX-A7578', 'HY-B1730', 'Tox21_110382', 'AC7001', 'MFCD00072136', 'NSC760079', 'AKOS006230701', 'Tox21_110382_1', 'CCG-213454', 'DB00832', '(.+/-.)-N-Methyl-2-phenylsuccinimide', 'NCGC00179333-01', 'NCGC00179333-03', 'AC-15962', 'AI320372', 'MS-23022', 'SMR001233441', 'SY251116', '1-Methyl-3-phenyl-2,5-pyrrolidinedione #', 'AI3 20372', 'AB00514025', 'CS-0013738', 'NS00002015', 'C07437', 'D00508', 'EN300-221563', 'AB00514025_07', 'Q999805', 'SR-01000842158', 'SR-01000842158-2', 'BRD-A18043272-001-03-2', 'Z360145318', '34367-67-4', 'Phensuximide', 'Phensuximide', '86-34-0']	189.078979	1.10419	missing	mcedrug	pluskal_fda_drugs_5005_F18_id
JFVZFKDSXNQEJW-CQSZACIVSA-N	JFVZFKDSXNQEJW	CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	Tenofovir disoproxil	['Tenofovir disoproxil', '201341-05-1', 'PMPA prodrug', 'Bis(POC)PMPA', '9-((R)-2-((Bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine', '(r)-bis(poc)pmpa', 'bis-POC-PMPA', 'tenofovir bis(isopropyloxycarbonyloxymethyl) ester', 'F4YU4LON7I', 'CHEBI:63717', '[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate', 'GS-4331', 'Tenofovirdisoproxil', '2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, 1,9-bis(1-methylethyl) ester, 5-oxide', 'bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate', 'C19H30N5O10P', 'UNII-F4YU4LON7I', '9-[(r)-2-[[bis[[(isopropoxycarbonyl)oxy]methoxy]phosphinyl]methoxy]propyl]adenine', 'tenofovir-disoproxil', '2,4,6,8-TETRAOXA-5-PHOSPHANONANEDIOIC ACID, 5-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-, 1,9-BIS(1-METHYLETHYL) ESTER, 5-OXIDE', 'Tenofovir (Disoproxil)', 'CHEMBL1538', 'SCHEMBL52793', 'MLS006010919', 'DTXSID5052757', 'BDBM77145', 'Bis(POC)-PMPA;GS 4331', 'JFVZFKDSXNQEJW-CQSZACIVSA-N', 'Bis(isopropyloxymethylcarbonyl)PMPA', 'AMY11134', 'HY-13782A', 'MFCD00952920', 's5959', 'TENOFOVIR DISOPROXIL [WHO-DD]', 'AKOS015895093', 'Viread(TM) (*1:1 Fumarate salt*)', 'CS-5922', 'DB00300', 'TENOFOVIR DISOPROXIL [EMA EPAR]', 'NCGC00183876-02', 'TENOFOVIR DISOPROXIL (GS 4331)', '[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate', 'SMR004701787', 'GS 4331-05 (*1:1 Fumarate salt*)', 'NS00001725', 'STRIBILD COMPONENT TENOFOVIR DISOPROXIL', 'TELURA COMPONENT OF TENOFOVIR DISOPROXIL', 'AB01568241_01', 'EN300-7361867', 'A814272', 'J-519478', 'Q27132753', 'TENOFOVIR BIS(ISOPROPYLOXYCARBONYLOXYMETHYL) ESTER [MI]', '9-[(R)-2-[[Bis[[(isopropoxycarbonyl)oxy] methoxy]phosphinyl]methoxy]propyl]adenine', '(R)-(((((1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene) diisopropyl bis(carbonate)', '(R)-(((((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene)diisopropyldicarbonate', '(R)-(((1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)phosphoryl)bis(oxy)bis(methylene) isopropyl dicarbonate', 'bis({[(propan-2-yloxy)carbonyl]oxy}methyl) {[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate', 'Tenofovir disoproxil', 'Tenofovir Disoproxil', '201341-05-1']	519.173029	2.22657	positive	mcedrug	pluskal_fda_drugs_5005_F19_id
BOCUKUHCLICSIY-UHFFFAOYSA-N	BOCUKUHCLICSIY	NS(=O)(=O)c1c(Cl)cc2NC(C3CC4C=CC3C4)NS(=O)(=O)c2c1	NS(=O)(=O)c1c(Cl)cc2NC(C3CC4C=CC3C4)NS(=O)(=O)c2c1	cyclothiazide	['cyclothiazide', '2259-96-3', 'Anhydron', 'Aquirel', 'Fluidil', 'Renazide', 'Valmiran', 'Doburil', 'Ciclotiazida', 'Ciclotiazide', 'Cyclothiazidum', 'Ciclotiazide [DCIT]', 'Ciclotiazida [INN-Spanish]', 'Cyclothiazidum [INN-Latin]', 'MDi 193', 'Lilly 35,483', '6-Chloro-3,4-dihydro-3-(5-norbornen-2-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'HSDB 3310', 'EINECS 218-859-7', 'UNII-P71U09G5BW', 'NSC-758431', 'BRN 0722843', 'P71U09G5BW', '6-Chloro-3,4-dihydro-3-(2-norbornen-5-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-Chloro-3,4-dihydro-3-(2-norbornen-5-yl)-2H-1,2-4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '6-Chloro-3,4-dihydro-3-(2-norbornen-5-yl)-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide', '6-Chloro-3-(2-norbornen-5-yl)-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', 'DTXSID3022871', 'CHEBI:31448', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-(5-norbornen-2-yl)-, 1,1-dioxide', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-bicyclo(2.2.1)hept-5-en-2-yl-6-chloro-3,4-dihydro-, 1,1-dioxide', 'CHEMBL61593', 'DTXCID302871', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-bicyclo[2.2.1]hept-5-en-2-yl-6-chloro-3,4-dihydro-, 1,1-dioxide', '3-Bicyclo(2.2.1)hept-5-en-2-yl-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'Cyclothiazide [USAN:USP:INN:BAN]', '6-Chloro-3,4-dihydro-3-(norbornen-2-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'NSC 758431', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-6-chloro-3-(5-norbornen-2-yl)-, 1,1-dioxide', '3-(bicyclo[2.2.1]hept-5-en-2-yl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'NCGC00015288-06', 'Ciclotiazida (INN-Spanish)', 'Cyclothiazidum (INN-Latin)', '2H-1,2,4-Benzothiadiazine-7-sulfonamide,3-bicyclo[2.2.1]hept-5-en-2-yl-6-chloro-3,4-dihydro-, 1,1-dioxide', '6-Chloro-3,4-dihydro-3-(5-norbornen-2-yl)-2H-1,2,4-benzothiazidiazine-7-sulfonamide-1,1-dioxide', 'CYCLOTHIAZIDE (MART.)', 'CYCLOTHIAZIDE [MART.]', 'CYCLOTHIAZIDE (USP-RS)', 'CYCLOTHIAZIDE [USP-RS]', 'Cyclothiazide (USAN:USP:INN:BAN)', 'Anhydron (TN)', '3-(bicyclo[2.2.1]hept-5-en-2-yl)-6-chloro-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', '3-{bicyclo[2.2.1]hept-5-en-2-yl}-6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', '3-Bicyclo[2.2.1]hept-5-en-2-yl-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'C14H16ClN3O4S2', 'CAS-2259-96-3', 'SR-01000075796', 'Cyclothiazide (JAN/USAN/INN)', '3-(bicyclo(2.2.1)hept-5-en-2-yl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'Lilly 35483; MDi 193; Renazide; Valmiran', '3-BICYCLO', 'Disodiumhexafluorozirconate', 'Spectrum4_000050', 'Spectrum5_001639', 'Lilly 35483', 'CYCLOTHIAZIDE [MI]', 'Biomol-NT_000224', 'C 9847', 'CYCLOTHIAZIDE [INN]', 'CYCLOTHIAZIDE [JAN]', 'CYCLOTHIAZIDE [HSDB]', 'CYCLOTHIAZIDE [USAN]', 'Lopac0_000321', 'CYCLOTHIAZIDE [VANDF]', 'KBioGR_000519', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-6-chloro-3-(5-norbornen-2-yl)-,1,1-dioxide', 'MLS001077326', 'DivK1c_000904', 'SCHEMBL121096', 'CYCLOTHIAZIDE [WHO-DD]', 'BPBio1_001320', 'GTPL4167', 'HMS502N06', 'KBio1_000904', 'C03AA09', 'NINDS_000904', 'HMS2093A19', 'HMS2236K04', 'HMS3261A03', 'HMS3266L17', 'HMS3373E04', 'HMS3411D03', 'HMS3675D03', 'Pharmakon1600-01503263', 'CYCLOTHIAZIDE [ORANGE BOOK]', 'Tox21_110124', 'Tox21_500321', 'BDBM50192229', 'HB0221', 'NSC758431', 's6611', 'AKOS024458615', 'Tox21_110124_1', 'CCG-204416', 'DB00606', 'LP00321', 'SDCCGSBI-0050309.P004', 'IDI1_000904', 'NCGC00015288-04', 'NCGC00015288-05', 'NCGC00015288-07', 'NCGC00015288-09', 'NCGC00015288-14', 'NCGC00022985-02', 'NCGC00024745-02', 'NCGC00024745-03', 'NCGC00024745-04', 'NCGC00261006-01', '3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', 'AS-76539', 'SMR000653479', 'SBI-0050309.P003', 'HY-101165', 'C3392', 'CS-0020935', 'EU-0100321', 'FT-0665417', 'NS00027226', 'D01256', 'D81850', 'AB00053281_04', 'EN300-18472036', 'J-014778', 'Q5199066', 'SR-01000075796-1', 'SR-01000075796-3', 'SR-01000075796-4', 'BRD-A38675539-001-01-0', 'BRD-A38675539-001-05-1', '3-{bicyclo[2.2.1]hept-5-en-2-yl}-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', '3-Bicyclo[2.2.1]hept-5-en-2-yl-6-chloro-1,1-dioxo-1,2,3,4-tetrahydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide', '3-Bicyclo[2.2.1]hept-5-en-2-yl-6-chloro-1,1-dioxo-1,2,3,4-tetrahydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide(Clothiazide)', '3-Bicyclo[2.2.1]hept-5-en-2-yl-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide #', '3-Bicyclo[2.2.1]hept-5-en-2-yl-7-chloro-1,1-dioxo-1,2,3,4-tetrahydro-1lambda*6*-benzo[1,2,4]thiadiazine-6-sulfonic acid amide', '6-CHLORO-3,4-DIHYDRO-3-(2-NORBORNEN-5-YL)-2H-1,2,4-BENZ OTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE', '6-Chloro-3,4-dihydro-3-(2-norbornen-5-yl)-2H-1,2-4-benzothiadiazine-7-sulfonamide1,1-dioxide', '6-Chloro-3,4-dihydro-3-(5-norbornen-2-yl)-2H-1,2,4-benzothiazidiazine-7-sulfonamide-1 ,1-dioxide', 'cyclothiazide', 'Cyclothiazide', '2259-96-3']	389.027076	0.6328700000000003	negative	mcedrug	pluskal_fda_drugs_5005_F19_id
ZDZOTLJHXYCWBA-VCVYQWHSSA-N	ZDZOTLJHXYCWBA	CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C	CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	docetaxel	['docetaxel', '114977-28-5', 'Taxotere', 'Docetaxel anhydrous', 'Docetaxol', 'Docetaxel Winthrop', 'EmDOC', 'RP-56976', 'Docetaxolum', 'Docefrez', 'Taxoel', 'Docetaxel Kabi', 'Docetaxel [INN]', 'Docecad', 'NSC 628503', 'DTXSID0040464', 'Docetaxel Teva', 'Docetaxel Accord', 'N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyltaxol', 'RP 56976', 'TXL', 'Docetaxel, anhydrous', 'NSC-628503', 'UNII-699121PHCA', 'CHEBI:4672', 'DOCETAXEL MYLAN', 'HSDB 6965', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol', '699121PHCA', 'Taxotere (TN)', 'DOCETAXEL TEVA PHARMA', 'N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel', 'DTXCID8020464', 'NSC628503', 'CABAZITAXEL METABOLITE (RP56976)', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester', 'Docetaxel, Trihydrate', 'taxotel', 'DOCETAXEL (USP-RS)', 'UNII-15H5577CQD', 'MFCD00800737', 'BIND 014', 'DOCETAXEL (EP MONOGRAPH)', 'DOCETAXEL (USP IMPURITY)', 'CKD-810', 'DOCETAXEL (USP MONOGRAPH)', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate', '(2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate', '4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-', 'CAS-114977-28-5', 'NSC 759850', 'Docetaxolum [INN-Latin]', 'DOCETAXEL TRIHYDRATE (EP MONOGRAPH)', 'docetaxelum', 'MFCD00871399', 'docetaxel 114977-28-5', 'XRP-6976L', 'ANX-514', 'SDP-014', 'SID 530', 'Docetaxel (TN)', 'Docetaxel- Bio-X', 'NCGC00181306-01', 'NCGC00181306-02', '4-(acetyloxy)-13alpha-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Taxotere (Aventis)', 'CID148124', 'Docetaxolum (Latin)', 'N-debenzoyl-N-Boc-10-deacetyl taxol', 'RP56976', 'bind-014', 'Docetaxel (JAN/INN)', 'DOCETAXEL [JAN]', 'DOCETAXEL [MI]', 'CHEMBL92', 'DOCETAXEL [HSDB]', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,1313-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, trihydrate, (alphaR,betaS)-', 'SCHEMBL4419', 'N Debenzoyl N tert butoxycarbonyl 10 deacetyltaxol', 'GTPL6809', 'BIND 014 [WHO-DD]', 'BDBM36351', 'SYP-0704A', 'ZDZOTLJHXYCWBA-VCVYQWHSSA-', 'AMY4356', 'L01CD02', 'ZDZOTLJHXYCWBA-VCVYQWHSSA-N', '114977-28-5, Docetaxel', 'HMS2089K08', 'EX-A1206', 'HY-B0011', 'Tox21_112781', 'Tox21_113088', 'AC-383', 'DOCETAXEL ANHYDROUS [WHO-DD]', 'AKOS015960718', 'AKOS024457953', 'Tox21_112781_1', 'CS-1144', 'DB01248', 'KS-1452', 'Docetaxel, purum, >=97.0% (HPLC)', 'NCGC00181306-04', 'NCGC00242509-01', 'BD164373', 'D4102', 'NS00006849', 'D07866', 'EN300-123047', 'AB01273941-01', 'AB01273941-02', 'Q420436', 'SR-01000003023', 'W-60384', 'Q-100074', 'SR-01000003023-5', 'BRD-K30577245-001-04-3', 'BRD-K30577245-341-01-9', 'Z1546621742', 'Anhydrous Docetaxel, European Pharmacopoeia (EP) Reference Standard', '(1S,2S,3R,4S,5R,7S,8S,10R,13S)-4-Acetoxy-2-benzoyloxy-5,20-epoxy-1,7,10-trihydroxy-9-oxotax-11-en-13-yl (2R,3S)-3-(1,1-dimethylethyl)oxycarbonylamino-2-hydroxy-3-phenylpropanoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxybenzenepropanoate', '(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5.BETA.,20-EPOXY-1,2.ALPHA.,4,7.BETA.,10.BETA.,13.ALPHA.-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE', '(2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5beta,20-EPOXY-1,2alpha,4,7beta,10beta,13alpha-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE', '[2aR-[2a?,4?,4a?,6?,9?(?R*,?S*),11?,12?,12a?,12b?]]-?-[[(1,1-Dimethylethoxy)carbonyl]amino]-?-hydroxy-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester benzenepropanoic acid', '[acetoxy-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-trihydroxy-tetramethyl-oxo-[?]yl] benzoate', '114915-20-7', 'Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aR,6R,9S,11S,12S,12aS,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,4a,6,11-tetrahydroxy-8,12a,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR)-, hydrate (1:3)', 'Benzenepropanoic acid,1-dimethylethoxy)carbonyl]amino]-.alpha.-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (.alpha.R,.beta.S)', 'Docetaxel (Trihydrate)', '148408-66-6', 'docetaxel', 'Docetaxel (Trihydrate)', '148408-66-6']	807.346605	3.1501800000000024	both	mcedrug	pluskal_fda_drugs_5005_F19_id
IKQCSJBQLWJEPU-UHFFFAOYSA-N	IKQCSJBQLWJEPU	O=S(=O)(O)c1c(O)ccc(O)c1	O=S(=O)(O)c1c(O)ccc(O)c1	Dobesilic acid	['Dobesilic acid', '2,5-Dihydroxybenzenesulfonic Acid', '88-46-0', '2,5-Dihydroxybenzenesulphonic acid', 'Dobesilate', 'Hydroquinone sulfonic acid', 'UNII-TO0PAT081I', 'TO0PAT081I', 'CHEBI:71157', 'Benzenesulfonic acid,2,5-dihydroxy-', 'EINECS 201-833-4', 'DTXSID8045014', 'HYDSULFOP', 'Prestwick0_001015', 'Prestwick1_001015', 'Prestwick2_001015', 'Prestwick3_001015', 'Dobesilic acid [WHO-DD]', 'BSPBio_001169', '2,5-Dihydroxybenzenesulfonate', 'SCHEMBL232087', 'SPBio_003040', 'BPBio1_001287', 'CHEMBL1232131', 'DTXCID6025014', '2,5 dihydroxybenzenesulfonic acid', '2,5-dihydroxybenzene sulphonic acid', '2,5-dihydroxy benzene sulfonic acid', 'AKOS006319262', 'DB13529', 'NCGC00017041-05', 'AB00514700', 'NS00008922', 'Dobesilic acid (sold as CALCIUM DOBESILATE', 'AB00514700_02', 'Q27139347', 'Etamsylate', 'ETHAMSYLATE', '2624-44-4', 'Cyclonamine', 'Aglumin', 'Dicynene', 'Ciclonamina', 'Eselin', 'Etamsylatum', 'Etamsilate', 'Etamsilato', 'MD 141', 'E 141', 'Ethamsylate [USAN]', 'Diethylamine dobesilate', 'Etamsylatum [INN-Latin]', 'diethylamine 2,5-dihydroxybenzenesulfonate', 'Etamsilato [INN-Spanish]', 'EINECS 220-090-7', 'UNII-24YL531VOH', 'Etamsylate [INN]', '24YL531VOH', 'DTXSID4045559', 'Diethylammonium 2,5-dihydroxybenzenesulfonate', 'MD-141', '2,5-Dihydroxybenzenesulfonic acid compound with diethylamine (1:1)', 'Diethylammonium cyclohexadien-4-ol-1-one-4-sulfonate', 'Altodor', 'DTXCID2025559', 'E-141', 'Diidroxi-1,4-benzenesulfonato-3-di-etilammonium', 'Ethamsylate (USAN)', 'NCGC00017041-01', 'Dicynone', 'CAS-2624-44-4', 'Etamsylatum (INN-Latin)', 'Etamsilato (INN-Spanish)', 'ETAMSYLATE (MART.)', 'ETAMSYLATE [MART.]', '2,5-Dihydroxybenzenesulfonic acid N-ethylethanamine', 'Ciclonamina [Italian]', 'ETAMSYLATE (EP MONOGRAPH)', 'ETAMSYLATE [EP MONOGRAPH]', '2,5-Dihydroxybenzenesulfonic acid N-ethylethanamine (1:1)', 'Etamsylate,(S)', 'Nordihydrocapsaicin-d3', 'Diidroxi-1,4-benzenesulfonato-3-di-etilammonium [Italian]', 'Etamsylate (JAN/INN)', 'ETAMSYLATE [JAN]', 'ETHAMSYLATE [MI]', 'ETAMSILATE [WHO-DD]', 'SCHEMBL34303', 'CHEMBL1514715', 'CHEBI:31563', 'AMY8982', 'B02BX01', 'HBGOLJKPSFNJSD-UHFFFAOYSA-N', 'HMS1571K11', 'HMS2098K11', 'HMS3652I22', 'HMS3715K11', 'BCP12254', 'HY-B1074', 'Tox21_110752', 'MFCD00867499', 's4152', 'AKOS005267176', 'CCG-221015', 'CS-4630', 'DB13483', 'KS-1169', 'NCGC00017041-02', 'NCGC00017041-04', 'AC-32031', 'Etamsylate 100 microg/mL in Acetonitrile', 'diethylamine 2,5-dihydroxy benzene sulfonate', 'E1145', 'FT-0668047', 'NS00083251', 'SW197271-3', 'D01282', 'F20533', 'A847477', 'SR-01000838306', '2,5-dihydroxybenzenesulfonic acid;N-ethylethanamine', 'Q2000876', 'SR-01000838306-2', 'W-107184', '2,5-Dihydroxybenzene- sulfonic Acid Diethylamine Salt', '2,5-Dihydroxybenzenesulfonic Acid N-Ethylethanamine Salt', 'Dobesilic acid', 'Ethamsylate', '2624-44-4']	189.993594	-0.6883300000000001	negative	mcedrug	pluskal_fda_drugs_5005_F19_id
YIMYDTCOUQIDMT-SNAWJCMRSA-N	YIMYDTCOUQIDMT	COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O	COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O	Diroximel fumarate	['Diroximel fumarate', '1577222-14-0', '2-(2,5-Dioxopyrrolidin-1-yl)ethyl methyl fumarate', 'ALKS-8700', 'Vumerity', 'ALKS8700', 'Diroximel Fumarete', 'RDC-5108', 'BIIB098', 'BIIB-098', 'K0N0Z40J3W', 'ALKS 8700', 'RDC5108', 'Diroximel fumarate [INN]', 'UNII-K0N0Z40J3W', 'Diroximel Fumarete(ALKS-8700)', '4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate', '2-Butenedioic acid (2E)-, 1-(2-(2,5-dioxo-1-pyrrolidinyl)ethyl) 4-methyl ester', '2-(2,5-DIOXOPYRROLIDIN-1-YL)ETHYL METHYL (2E)-BUT-2-ENEDIOATE', 'diroximel-fumarate', 'diroximeli fumaras', 'Vumerity (TN)', 'fumarate de diroximel', 'fumarato de diroximel', 'DIROXIMEL FUMARATE [MI]', 'CHEMBL3989944', 'Diroximel fumarate (USAN/INN)', 'Diroximel fumarate [USAN:INN]', 'SCHEMBL15499960', 'SCHEMBL15511916', 'GTPL10525', '2-(2,5-dioxopyrrolidin-1-yl)', 'DIROXIMEL FUMARATE [USAN]', 'DTXSID101026181', 'BCP20867', 'CNC22214', 'DIROXIMEL FUMARATE [WHO-DD]', 'EX-A2876', 'ALKS-8700;BIIB098;DRF', 'MFCD28502263', 's6421', 'AKOS027256112', 'DB14783', '(2E)-2-Butenedioic acid 1-[2-(2,5-dioxo-1-pyrrolidinyl)ethyl] 4-methyl ester', 'DIROXIMEL FUMARATE [ORANGE BOOK]', 'AS-55046', 'HY-100375', 'CS-0018703', 'Diroximel fumarate; ALKS8700; ALKS 8700', 'D11154', 'W12859', '2-(2,5-Dioxopyrrolidin-1-yl)ethylmethylfumarate', 'EN300-7423866', 'Q27281786', '1-(2-(2,5-Dioxopyrrolidin-1-yl)ethyl) 4-methyl but-2-enedioate', '2-(2,5-Dioxopyrrolidin-1-yl)ethyl methyl (2E)-but- 2-enedioate', '1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 4-methyl (2E)-but-2-enedioate', 'Diroximel fumarate', 'Diroximel fumarate', '1577222-14-0']	255.074287	-0.592200000000001	missing	mcedrug	pluskal_fda_drugs_5005_F19_id
DUXZAXCGJSBGDW-HXUWFJFHSA-N	DUXZAXCGJSBGDW	CC(C)N(CCC(c1ccccc1)c1c(O)ccc(CO)c1)C(C)C	CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C	Desfesoterodine	['Desfesoterodine', '207679-81-0', '(R)-5-Hydroxymethyl tolterodine', '5-Hydroxymethyl Tolterodine', 'PNU-200577', '(R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenol', '5-Hydroxymethyltolterodine', 'Desfesoterodine [INN]', '5-HMT', 'UNII-YU871O78GR', 'PNU 200577', 'YU871O78GR', '3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzenemethanol', '5-hydroxymethyl Tolterodine (PNU 200577, 5-HMT, 5-HM)', '(+)-N,N-Diisopropyl-3-(2-hydroxy-5-hydroxymethylphenyl)-3-phenylpropylamine', 'Benzenemethanol, 3-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxy-', '(r)-(+)-2-(3-diisopropylamino-1-phenylpropyl)-4-hydroxymethylphenol', 'SPM-7605', '207679-81-0 (free base)', 'Benzenemethanol, 3-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-hydroxy-', 'Desfesoterodine (INN)', '2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol', 'Desfesoterodin', 'R-5-Hydroxymethyl Tolterodine', '5-HM', '(R)-2-[3-(Diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)phenol', 'C22H31NO2', '5-hydroxymethyl-tolterodine', 'Intermediate of Fesoterodine', 'SCHEMBL209062', 'Spm 7605', '(R)-5-Hydroxymethyltolterodine', 'CHEMBL3348932', 'DESFESOTERODINE [WHO-DD]', 'DTXSID40431319', 'CHEBI:177454', 'DUXZAXCGJSBGDW-HXUWFJFHSA-N', 'DD 01', 'HMS3884P12', 'BCP02922', 'MFCD09264524', 'PNU200577', 's2659', 'AKOS005146249', 'AKOS015841720', 'CCG-267936', 'CS-0825', 'DB15578', 'NCGC00346585-01', 'AC-23943', 'BS-15813', 'HY-76569', 'BCP0726000296', '5-hydroxymethyl tolterodine (PNU 200577)', 'NS00116425', 'SW219846-1', 'D10853', 'F31141', 'J-013606', 'Q27294711', '(R)-2-(3-diisopropylamino-1-phenylpropyl)-4-hydroxy methyl phenol', '(R)-2-(3-diisopropylamino-1-phenylpropyl)-4-hydroxy methylphenol', '(R)-2-(3-Diisopropylamino-1-phenylpropyl)-4-hydroxymethylphenol', '(R)-4-hydroxymethyl-2-(3-diisopropylamino-1-phenylpropyl)-phenol', 'Desfesoterodine', 'Desfesoterodine', '207679-81-0']	341.235479	3.898760000000003	positive	mcedrug	pluskal_fda_drugs_5005_F19_id
OQVRCWUMFBNYKF-UHFFFAOYSA-N	OQVRCWUMFBNYKF	CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O	CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O	CARBAZOCHROME SULFONIC ACID	['CARBAZOCHROME SULFONIC ACID', '70063-04-6', 'Carbazochrome sulfonate', '2-Indolinesulfonic acid, 5,6-dihydro-1-methyl-5,6-dioxo-, 5-semicarbazone', 'BMQ12812QR', '1H-Indole-2-sulfonic acid, 5-((aminocarbonyl)hydrazono)-2,3,5,6-tetrahydro-1-methyl-6-oxo-', '5-(2-Carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonic acid', '5-(carbamoyldiazenyl)-6-hydroxy-1-methyl-2,3-dihydroindole-2-sulfonic acid', 'Carbazochrome sodium sulfonate(AC-17)', 'UNII-BMQ12812QR', 'SCHEMBL9816908', 'SCHEMBL9816914', 'CHEMBL1697827', 'CHEMBL2365670', 'CHEMBL4303796', 'DTXSID00873059', 'DTXSID80860629', 'CHEBI:183908', 'ADRENOCHROME SEMICARBAZONE SULFONIC ACID', 'Q27274758', '5-(carbamoyldiazenyl)-6-hydroxy-1-methyl-2,3-dihydroindole-2-sulonic acid', '(5E)-5-(2-Carbamoylhydrazinylidene)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonic acid', '1H-INDOLE-2-SULFONIC ACID, 5-(2-(AMINOCARBONYL)HYDRAZINYLIDENE)-2,3,5,6-TETRAHYDRO-1-METHYL-6-OXO-', '942468-12-4', 'carbazochrome sodium sulfonate', '51460-26-5', 'Adenaron', 'Carbazon', 'Emex', 'Donaseven', 'Odanon', 'Tazin', 'AC 17', 'AC-17', 'Auzei', 'Carbazochrome (sodium sulfonate)', 'Sodium (Z)-5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'Carbazochrome sodium sulfonate (AC-17)', 'Carbazochrome sodium sulphonate', 'DTXSID9022732', 'J0I08M946E', 'sodium;5-(carbamoyldiazenyl)-6-hydroxy-1-methyl-2,3-dihydroindole-2-sulfonate', '942433-41-2', 'NCGC00167565-01', 'Almetex', 'Anzei', 'Sodium salt of 5,6-dihydro-1-methyl-5,6-dioxo-3-indoline sulfonic acid 5-semicarbazone', '1H-Indole-2-sulfonic acid, 5-((aminocarbonyl)hydrazono)-2,3,5,6-tetrahydro-1-methyl-6-oxo-, monosodium salt', 'Adrenochrome sulfonate AC 17', 'Carnamid', 'Golcort', 'Hobat', 'Stopem', 'Sodium 5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'Carbazochrome sodium sulfonate [INN:JAN]', 'EINECS 257-217-0', 'Natrii carbazochromi sulfonas [INN-Latin]', 'Carbzocromo sulfonato sodico [INN-Spanish]', 'CarbazochromesodiumSulfonate', '1-Methyl-6-oxo-5-semicarbazono-5,6-dihydro-indolin-3-sulfonsaeures natrium', 'Carbazochrome sulfonate de sodium [INN-French]', 'Carbzocromo sulfonato sodico', 'Natrii carbazochromi sulfonas', 'Sodium 5-(carbamoylhydrazono)-2,3,5,6-tetrahydro-1-methyl-6-oxo-1H-indole-2-sulphonate', 'MLS006010105', 'SCHEMBL142009', 'UNII-J0I08M946E', 'DTXCID302732', 'SCHEMBL1649723', 'CHEMBL2104065', 'CHEMBL2357672', 'Carbazochrome sulfonate de sodium', 'HY-B0491A', 'DTXSID40873058', 'HMS3656D14', 'BCP13470', 'Tox21_112560', 'MFCD09832861', 's3000', 'AKOS015900391', 'AKOS025310619', 'AKOS030228505', 'Natrium 2,3,5,6-tetrahydro-1-methyl-6-oxo-5-semicarbazonoindol-2-sulfonat', 'Sodium 1-methyl-5-semicarbazono-6-oxo-2,3,5,6-tetrahydroindole-3-sulfonate', 'CCG-267724', 'AS-13256', 'PD087092', 'SMR004701244', 'CARBAZOCHROME SODIUM SULFONATE [MI]', 'CARBAZOCHROME SODIUM SULFONATE [INN]', 'CAS-51460-26-5', 'FT-0602932', 'NS00056121', 'SW220146-1', 'CARBAZOCHROME SODIUM SULFONATE [WHO-DD]', 'A828602', 'ADRENOCHROME SEMICARBAZONE SODIUM SULFONATE', 'W-105888', 'Q27280996', 'sodium;(5E)-5-(carbamoylhydrazinylidene)-1-methyl-6-oxo-2,3-dihydroindole-2-sulfonate', '1H-INDOLE-2-SULFONIC ACID, 5-(2-(AMINOCARBONYL)HYDRAZINYLIDENE)-2,3,5,6-TETRAHYDRO-1-METHYL-6-OXO-, SODIUM SALT (1:1)', '2-INDOLINESULFONIC ACID, 5,6-DIHYDRO-1-METHYL-5,6-DIOXO-, 5-SEMICARBAZONE, SODIUM SALT', '5-[(aminocarbonyl)hydrazono]-2,3,5,6-tetrahydro-1-methyl-6-oxo-1h-indole-2-sulfonic acid sodium salt', 'Sodium (5E)-5-(2-carbamoylhydrazinylidene)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'sodium (5E)-5-[(aminocarbonyl)hydrazono]-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'Sodium (E)-5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'Sodium 5-(2-carbamoylhydrazineylidene)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'sodium 5-(carbamoylhydrazono)-1-methyl-6-oxo-2,3-dihydroindole-2-sulfonate;Carbazochrome sodium sulfonate', 'SODIUM 5-[(AMINOCARBONYL)HYDRAZONO]-2,3,5,6-TETRAHYDRO-1-METHYL-6-OXO-1H-INDOLE-3-SULFONATE', 'Sodium(E)-5-(2-carbamoylhydrazono)-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate', 'CARBAZOCHROME SULFONIC ACID', 'Carbazochrome (sodium sulfonate)', '51460-26-5']	300.05284	-0.5175399999999999	both	mcedrug	pluskal_fda_drugs_5005_F19_id
XTNGUQKDFGDXSJ-ZXGKGEBGSA-N	XTNGUQKDFGDXSJ	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Canagliflozin	['Canagliflozin', '842133-18-0', 'Invokana', 'Canagliflozin anhydrous', 'TA-7284', 'JNJ-28431754', 'JNJ 24831754ZAE', 'Canagliflozin [INN]', 'Canagliflozin hydrate', '(2S,3R,4R,5S,6R)-2-(3-((5-(4-FLUOROPHENYL)THIOPHEN-2-YL)METHYL)-4-METHYLPHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL', 'TA 7284', '1-(Glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene', 'JNJ 28431754', 'CHEBI:73274', '6S49DGR869', '(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol', '(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol', '(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol', 'D-Glucitol,1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, (1S)-', '(1s)-1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-d-glucitol', '(2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol', 'UNII-6S49DGR869', 'MFCD18251436', 'JNJ 24831754AAA', 'JNJ 24831754', 'CANAGLIFLOZIN [MI]', 'MLS006011126', 'SCHEMBL157162', 'CANAGLIFLOZIN [WHO-DD]', 'GTPL4582', 'CHEMBL2048484', 'HSDB 8284', 'AMY3291', 'XTNGUQKDFGDXSJ-ZXGKGEBGSA-N', 'BCPP000303', 'DTXSID601004469', 'JNJ 28431754AAA', 'BDBM50386885', 's2760', 'AKOS025401827', 'BCP9000477', 'CCG-229581', 'CS-0522', 'DB08907', 'KS-1443', 'NCGC00346691-02', '(1S)-1,5-Anhydro-1-c-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol', 'AC-26303', 'HY-10451', 'SMR004702906', 'NS00099376', 'SW219119-1', 'A25050', 'EN300-6733492', 'J-500391', 'Q5030940', 'Z2235801995', '(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methyl-phenyl)-D-glucitol', '(1S)-1,5-ANHYDRO-1-C-(3-((5-(4-FLUOROPHENYL)THIOPHEN-2-YL)METHYL)-4-METHYLPHENYL)-D- GLUCITOL', 'D-Glucitol, 1,5-anhydro-1-C-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-    methylphenyl)-, (1S)-', 'D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4- methylphenyl)-, (1s)-', 'D-GLUCITOL, 1,5-ANHYDRO-1-C-(3-((5-(4-FLUOROPHENYL)-2-THIENYL)METHYL)-4-METHYLPHENYL)-', 'JNJ24831754ZAE; TA 7284;(2S,3R,4R,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol', 'Canagliflozin (hemihydrate)', '928672-86-0', 'Canagliflozin', 'Canagliflozin (hemihydrate)', '928672-86-0']	444.140673	2.36946	both	mcedrug	pluskal_fda_drugs_5005_F19_id
WOXKDUGGOYFFRN-IIBYNOLFSA-N	WOXKDUGGOYFFRN	CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2cc3c(cc2)OCO3)C1=O	CN1CC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@@H]2C1=O)c1ccccc1[nH]3	Tadalafil	"['Tadalafil', 'Cialis', '171596-29-5', 'Ic351', 'Tadanafil', 'ADCIRCA', 'ICOS 351', 'IC 351', 'IC-351', 'Tadalafil mylan', 'Trans-tadalafil', 'Tadalafil Lilly', 'GF 196960', 'Tadalafilo', ""(6R,12aR)-6-(Benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione"", 'HSDB 7303', 'UNII-742SXX0ICT', 'Tadalafil(Cialis)', '742SXX0ICT', 'NSC-750236', 'NSC-759172', 'DTXSID9046786', 'CHEBI:71940', 'LY-450190', ""(6R,12aR)-2,3,6,7,12,12a-Hexahydro-2-methyl-6-(3,4-(methylenedioxy)phenyl) pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione"", ""(6R-trans)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione"", 'CHEMBL779', 'LY450190', 'GF-196960', ""(6R,12aR)-6-(benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", 'DTXCID7026786', 'ENTADFI COMPONENT TADALAFIL', 'TADALAFIL COMPONENT OF ENTADFI', 'NSC 750236', 'NSC 759172', 'Tadalafil [USAN]', 'TADALAFIL (MART.)', 'TADALAFIL [MART.]', 'TADALAFIL (USP-RS)', 'TADALAFIL [USP-RS]', ""(6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", ""6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE"", 'TADALAFIL (EP MONOGRAPH)', 'TADALAFIL [EP MONOGRAPH]', 'TADALAFIL (USP MONOGRAPH)', 'TADALAFIL [USP MONOGRAPH]', 'zalutia', ""(6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", 'CIA', 'SMR000466321', 'Cialis (TN)', 'CAS-171596-29-5', 'pyrazino', 'tadalafilum', 'Tadalafila', 'Tadalafil [USAN:INN:BAN]', 'Tadalafil?', '1xoz', 'Cialis, Tadalafil', 'NCGC00168781-01', 'Tadalafil- Bio-X', '171596-27-3', 'Adcirca (TN)', 'Tadalafil (Cialis)', 'Zalutia (TN)', 'ALYQ', 'TADLIQ', ""(6R,12aR)-2,3,6,7,12,12a-Hexahydro-2-methyl-6-(3,4-methylenedioxyphenyl)pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione"", 'KS-1117', 'TADALAFIL [INN]', 'TADALAFIL [JAN]', 'TADALAFIL [MI]', 'TADALAFIL; CIALIS', 'TADALAFIL [HSDB]', 'TADALAFIL [VANDF]', '(-)-Tadalafil (6R)', 'TADALAFIL [WHO-DD]', 'Tadalafil (JAN/USP/INN)', 'SCHEMBL33333', 'TADALAFIL [EMA EPAR]', 'MLS000759426', 'MLS001165782', 'MLS001195644', 'MLS001424132', 'MLS006010126', 'Tadalafil specified impurity A', 'GTPL7299', 'TADALAFIL [ORANGE BOOK]', 'BDBM14777', 'G04BE08', 'Tadalafil (6R ,12aS)- Lilly', 'HMS2051N17', 'HMS2235L21', 'HMS3884G19', 'Pharmakon1600-01505639', 'AMY10321', 'EX-A2644', 'Tox21_112642', 'HY-90009A', 'MFCD07771966', 'NSC750236', 'NSC759172', 's1512', 'Tadalafil 1.0 mg/ml in Acetonitrile', 'AKOS015892559', 'Tox21_112642_1', 'AB42193', 'CCG-100973', 'CS-1414', 'DB00820', 'NC00223', '1,3-benzodioxol-5-yl(methyl)[?]dione', 'NCGC00263909-02', 'Tadalafil 100 microg/mL in Acetonitrile', 'BT164435', 'GF196960', ""Pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R,12aR)-"", ""Pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R-trans)-"", '(-)-Tadalafil (6R ,12aS) diastereomer', 'NS00006532', 'SW197603-2', 'A23556', 'D02008', 'AB00639969-08', 'AB00639969_09', 'AB00639969_10', 'AR-270/43507798', 'Q424156', 'SR-05000001940', 'SR-05000001940-1', 'BRD-K93645900-001-04-8', 'Z1501485354', '(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione', '(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11(16),12,14-tetraene-4,7-dione', '(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione', ""(6R,12 aR)-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", ""(6R,12aR) 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino [1',2':1,6] pyrido[3,4-b]indole-1,4-dione"", ""(6R,12aR) 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", '(6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1,2:1,6]pyrido[3,4-b]indole-1,4-dione', '(6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1,2,1,6]pyrido[3,4-b]indole-1,4-dione', ""(6R,3,6,7,12,12a-Hexahydro-2-methyl-6-[3,4-(methylenedioxy)phenyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione"", '1242099-07-5', '171488-03-2', ""6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[2',1':6,1]pyrido[3,4-b]indole-1,4-dione"", ""PYRAZINO(1',2':1,6)PYRIDO(3,4-B)INDOLE-1,4-DIONE, 6-(1,3-BENZODIOXOL-5-YL)-2,3,6,7,12,12A-HEXAHYDRO-2-METHYL-, (6R-12AR)-"", ""Pyrazino[1',6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12ahexahydro-2-methyl-, (6R,12aR)-"", ""rel-(6R,12aR)-6-(Benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione"", 'Tadalafil', 'Tadalafil', '171596-29-5']"	389.137556	0.6939299999999999	positive	mcedrug	pluskal_fda_drugs_5005_F20_id
SHGAZHPCJJPHSC-YCNIQYBTSA-N	SHGAZHPCJJPHSC	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1	tretinoin	['tretinoin', 'Retinoic acid', '302-79-4', 'all-trans-Retinoic acid', 'Vitamin A acid', 'trans-Retinoic acid', 'ATRA', 'Renova', 'Retin-A', 'Vesanoid', 'Aberel', 'Eudyna', 'Airol', 'All-trans Retinoic Acid', 'all-trans-Vitamin A acid', 'Dermairol', 'Aknefug', 'Aknoten', 'Atralin', 'Cordes vas', 'Epi-aberel', 'TRETINON', 'Tretin M', 'Retin A', 'Retin-A Micro', 'Effederm', 'all-trans-Vitamin A1 acid', 'all-trans-Tretinoin', 'Retionic acid', 'All Trans Retinoic Acid', 'Avita', 'Vitamin A1 acid, all-trans-', '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid', 'beta-Retinoic acid', 'all-(E)-Retinoic acid', 'Vitamin A acid, all-trans-', 'Tretinoina', 'Tretinoino', 'Tretinoinum', 'Aberela', 'Acnavit', 'Avitoin', 'A-Vitaminsyre', 'Retinoic acid, all-trans-', 'Alltrans-retinoic acid', 'NSC-122758', 'Retinoate', 'Kerlocal', 'Retacnyl', 'Vesnaroid', 'Ro 1-5488', 'Oristar rna', 'Tretinoin, all-trans-', 'all trans-Retinoic acid', 'Stieva-A', 'Tretinoine [INN-French]', 'Tretinoinum [INN-Latin]', 'Tretinoina [INN-Spanish]', 'Tretinoino [INN-Spanish]', 'Tretinoine', 'all-trans-beta-Retinoic acid', '.beta.-Retinoic acid', 'CCRIS 3294', 'RETINOIC ACID, ALL TRANS', 'HSDB 2169', 'Tretinoin/All-Trans Retinoic Acid', 'Aberela [Norway]', 'Avitoin [Norway]', 'Effederm [France]', 'EINECS 206-129-0', 'NSC 122758', 'UNII-5688UTC01R', 'A-Acido (Argentina)', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid', 'ALTRENO', 'BRN 2057223', '(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic acid', '(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid', 'MLS000028588', 'b-Retinoic acid', 'DTXSID7021239', 'Retinoic acid (GMP)', '5688UTC01R', 'AT-RA', 'CHEMBL38', '2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-', '11-cis,13-cis-', 'MFCD00001551', 'NSC122758', 'Renova (0.02% cream)', 'Altreno (0.05% lotion)', 'Avita (0.025% gel)', 'Atragen', 'Retinova', 'SMR000058245', '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid', 'ZIANA COMPONENT TRETINOIN', 'CHEBI:15367', 'SOLAGE COMPONENT TRETINOIN', 'TWYNEO COMPONENT TRETINOIN', 'VELTIN COMPONENT TRETINOIN', '15-Apo-beta-caroten-15-oic acid', 'Tretinoin [USAN:USP:INN:BAN]', 'Tretinoin (TN)', 'beta-Ra', 'TRETINOIN COMPONENT OF ZIANA', 'TRI-LUMA COMPONENT TRETINOIN', 'TRETINOIN COMPONENT OF SOLAGE', 'TRETINOIN COMPONENT OF TWYNEO', 'TRETINOIN COMPONENT OF VELTIN', 'Acnavit [Denmark]', 'AGN 100335', 'TRETINOIN COMPONENT OF TRI-LUMA', 'Retin A (TN)', 'NCGC00017280-10', 'Betarretin', 'Tretinoine (INN-French)', 'Tretinoinum (INN-Latin)', 'all-trans-b-Retinoic acid', 'Cordes VAS [Germany]', 'Tretinoina (INN-Spanish)', 'Tretinoino (INN-Spanish)', 'TRETINOIN (MART.)', 'TRETINOIN [MART.]', 'TRETINOIN (USP-RS)', 'TRETINOIN [USP-RS]', 'A-Vitaminsyre [Denmark]', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)', 'trans-Retinoate', 'beta-Retinoate', 'DTXCID001239', 'tretinoine (French) (EINECS)', 'TRETINOIN (EP MONOGRAPH)', 'TRETINOIN [EP MONOGRAPH]', 'cis-Retinoic acid', 'TRETINOIN (USP MONOGRAPH)', 'TRETINOIN [USP MONOGRAPH]', 'Acide retinoique (French) (DSL)', 'Tretinoin (USAN:USP:INN:BAN)', 'Refissa', 'Nexret', 'Vitamin a acid, trans-', 'Retisol-A', 'LGD 100057', 'Acid A Vit (Belgium, Netherlands)', '3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid', '97950-17-9', 'Isotretinoin;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid', '[3H]Retinoic acid', 'Renova (TN)', 'Avita (TN)', 'ISOTRETINOIN IMPURITY A (EP IMPURITY)', 'ISOTRETINOIN IMPURITY A [EP IMPURITY]', 'SR-01000000239', 'retinoicacid', 'Tretinoin (JAN/USP/INN)', 'Tretinion', 'TNP00194', 'Tretinoin Cream', 'BML2-E05', '1cbr', '[3H]tretinoin', '[All-E]-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid', 'CAS-302-79-4', 'Tretinoin; (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic acid; Retinoic acid; Isotretinoin Impurity A', 'Prestwick_424', 'all-(E)-Retinoate', 'Tretinoine (French)', 'Retinoic acid, cis-', '[3H]Vitamin A acid', 'RETIN-A-MICRO', '1n4h', 'CPD000058245', 'Retinoic acid all trans', 'TRETINOIN [INN]', 'TRETINOIN [JAN]', 'TRETINOIN [HSDB]', 'TRETINOIN [USAN]', 'Vitamin-A-sA currencyure', 'Opera_ID_1055', 'Prestwick2_000257', 'Prestwick3_000257', 'Spectrum5_001746', 'Spectrum5_001933', 'TRETINOIN [VANDF]', 'acide retinoique (French)', 'Vesanoid (TN) (Roche)', 'bmse000562', 'UPCMLD-DP097', 'R 2625', 'RETINOIC ACID [MI]', 'SCHEMBL3145', 'TRETINOIN [WHO-DD]', '3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid', 'BIDD:PXR0081', 'Lopac0_001061', 'BSPBio_000074', 'BSPBio_001500', 'RETINOIC ACID [INCI]', 'MLS001076515', 'MLS002207234', 'MLS002222211', 'MLS002548861', 'MLS006010222', 'BIDD:GT0483', 'SPECTRUM1502016', '9-cis-retinoic acid (9cRA)', 'LGD 1057; NSC 659772; Panretin; Panretyn; Panrexin; Toctino', '[3H]RA', 'BPBio1_000082', 'cid_444795', 'GTPL2644', '.beta.-all-trans-Retinoic acid', 'TRETINOIN [ORANGE BOOK]', 'all-trans-retinoic acid (ATRA)', 'SCHEMBL19091395', 'BDBM31883', 'HMS502N05', 'all-trans-Retinoic acid/Tretinoin', 'D10AD01', 'L01XX14', 'BCPP000036', 'BDBM323588', 'HMS1361K22', 'HMS1568D16', 'HMS1791K22', 'HMS1921D14', 'HMS1989K22', 'HMS2089D20', 'HMS2092N11', 'HMS2095D16', 'HMS2236N03', 'HMS3259E11', 'HMS3263E04', 'HMS3402K22', 'HMS3411B09', 'HMS3675B09', 'HMS3712D16', 'Pharmakon1600-01502016', 'Retinoic acid, all-trans- (8CI)', 'BCP01405', 'US10188615, at-RA', 'Tox21_110812', 'Tox21_202330', 'Tox21_300305', 'Tox21_501061', 'All-trans Retinoic Acid (Tretinoin)', 'CCG-39912', 'HY-14649G', 'LMPR01090019', 'NSC759631', 's1653', 'AKOS000280845', 'Tox21_110812_1', 'AC-6824', 'CS-1269', 'DB00755', 'GS-3578', 'LP01061', 'NC00481', 'NSC-759631', 'SDCCGSBI-0051031.P004', '3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid', 'IDI1_000903', 'IDI1_033970', 'NCGC00017280-05', 'NCGC00017280-06', 'NCGC00017280-07', 'NCGC00017280-08', 'NCGC00017280-09', 'NCGC00017280-12', 'NCGC00017280-15', 'NCGC00017280-16', 'NCGC00017280-17', 'NCGC00017280-18', 'NCGC00017280-19', 'NCGC00017280-20', 'NCGC00017280-23', 'NCGC00017280-38', 'NCGC00021808-04', 'NCGC00021808-05', 'NCGC00021808-06', 'NCGC00021808-07', 'NCGC00021808-09', 'NCGC00021808-11', 'NCGC00021808-14', 'NCGC00021808-15', 'NCGC00254179-01', 'NCGC00259879-01', 'NCGC00261746-01', 'BP-20401', 'BR164493', 'HY-14649', 'Retinoic acid, >=98% (HPLC), powder', 'SBI-0051031.P003', 'CS-0626116', 'EU-0101061', 'R0064', 'SW203749-4', 'C00777', 'D00094', 'Q29417', 'AB00052318-15', 'AB00052318-16', 'AB00052318-17', 'AB00052318_18', 'AB00052318_19', 'A899883', 'EN300-27107561', 'L000833', 'Q-200610', 'SR-01000000239-3', 'SR-01000000239-4', 'SR-01000000239-6', 'SR-01000000239-7', 'BRD-K06926592-001-01-7', 'BRD-K71879491-001-15-0', 'BRD-K71879491-001-22-6', 'SR-01000000239-12', 'SR-01000000239-13', 'SR-01000000239-14', 'SR-01000000239-15', 'WLN: L6UTJ A1 B1U1Y1&U2U1Y1&U1VQ C1 C1', 'Tretinoin, European Pharmacopoeia (EP) Reference Standard', 'WLN: L6UTJ A1 B1U1Y1 & U2U1Y1 & U1VQ C1 C1', 'Tretinoin, United States Pharmacopeia (USP) Reference Standard', '3,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid', 'Tretinoin, Pharmaceutical Secondary Standard; Certified Reference Material', '(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid', '(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate', '2,4,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-', '2,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2E,4E,6E,8E,-nonatetraenoic acid', 'all-trans-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic Acid', '2,4, 6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6, 6-trimethyl-1-cyclohexen-1-yl)-, (2E, 4E, 6E, 8E)-', '2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)--, (all trans)-', '2,4,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all trans)-', '2,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid-, (all trans)-', 'tretinoin', 'Retinoic acid', '302-79-4']	300.20893	5.602600000000005	missing	mcedrug	pluskal_fda_drugs_5005_F20_id
DKXNBNKWCZZMJT-JVCRWLNRSA-N	DKXNBNKWCZZMJT	O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO	O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	Lactose, anhydrous	['Lactose, anhydrous', 'D-Glucose, 4-O-beta-D-galactopyranosyl-', '3SY5LH9PMK', 'D-Glucose, 4-O-b-D-galactopyranosyl-', '(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal', '(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal', '(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5, 6-tetrakis(oxidanyl)hexanal', 'Lactose (anhydrous)', 'D-(+)-Latose', 'LACTOSE [MI]', 'LBL', 'UNII-3SY5LH9PMK', 'Lactose, anhydrous [NF]', '6-tetrakis(oxidanyl)hexanal', 'ANHYDROUS LACTOSE [II]', 'ANHYDROUS LACTOSE [NF]', 'SCHEMBL1471855', 'ANHYDROUS LACTOSE [JAN]', 'HSDB 7962', 'LACTOSE,ANHYDROUS [VANDF]', 'DKXNBNKWCZZMJT-JVCRWLNRSA-N', 'ANHYDROUS LACTOSE [USP-RS]', 'LACTOSE ANHYDROUS [WHO-DD]', 'HY-B2123', 'EINECS 200-559-2', 'LACTOSE, ANHYDROUS [WHO-IP]', 'ML 006', 'Lactose, tested according to Ph.Eur.', 'AKOS016008858', 'ANHYDROUS LACTOSE [EP IMPURITY]', 'DS-4535', 'BRN 0093796', 'LACTOSE, ANHYDROUS [EP IMPURITY]', 'LACTULOSE IMPURITY C [EP IMPURITY]', 'LACTOSUM, ANHYDROUS [WHO-IP LATIN]', 'CS-0020281', 'S6047', '4-17-00-03066 (Beilstein Handbook Reference)', 'Lactose (anhydrous), European Pharmacopoeia (EP) Reference Standard', 'Anhydrous lactose, United States Pharmacopeia (USP) Reference Standard', 'Lactose, pharmaceutical secondary standard; traceable to USP and PhEur', 'Lactose, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,', '(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexanal', 'Lactose', '63-42-3', 'Lactose, anhydrous', 'Lactose', '63-42-3']	342.116212	-5.554599999999993	both	mcedrug	pluskal_fda_drugs_5005_F20_id
OZWKMVRBQXNZKK-UHFFFAOYSA-N	OZWKMVRBQXNZKK	O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12	O=C(c1ccccc1)c1ccc2C(C(=O)O)CCn12	ketorolac	['ketorolac', '74103-06-3', '5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'Ketorolaco', 'Ketorolacum', 'Macril', '(+-)-Ketorolac', 'Ketorolacum [Latin]', 'Ketorolaco [Spanish]', '66635-83-4', 'Ketoralac', 'rac-ketorolac', 'RS 37619', 'UNII-YZI5105V0L', 'Ketorolac (INN)', 'YZI5105V0L', '(+-)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'Toradol (TN)', 'CHEBI:6129', 'DTXSID8023189', 'CHEBI:76223', 'Ketorolacum (Latin)', 'MFCD00864281', 'RS37619', 'KETOROLAC [INN]', '1H-Pyrrolizine-1-carboxylic acid, 2,3-dihydro-5-benzoyl-, (+-)-', '5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'Ketorolac [INN:BAN]', 'RS-37619', 'rac-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', 'NCGC00185990-01', 'Toraldar', 'rac Ketorolac', '1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-', 'Ketorolac (NSAID)', '1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro', 'KETOROLAC [MI]', 'KETOROLAC [VANDF]', 'CHEMBL469', 'KETOROLAC [WHO-DD]', 'SCHEMBL14891', 'MLS006011844', 'DTXCID503189', 'GTPL6661', 'BDBM85511', 'M01AB15', 'S01BC05', 'HMS3604J05', 'HMS3884M04', 'HY-B0580', 'AC-545', 's1646', 'AKOS005657203', 'AC-1121', 'CCG-204762', 'DB00465', 'KS-5175', 'SDCCGSBI-0050655.P004', 'NCGC00185990-02', 'NCGC00185990-05', 'NCGC00185990-15', 'SMR001550090', 'SY107530', 'SBI-0050655.P003', 'CAS_74103-07-4', 'AB00053682', 'NS00009482', 'C07062', 'D08104', 'EN300-170843', 'F16555', 'AB00053682-12', 'AB00053682-14', 'AB00053682_15', 'AB00053682_16', 'A934549', 'Q2014797', 'BRD-A40639672-234-05-7', 'BRD-A40639672-234-09-9', '5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylicacid', 'KETOROLAC, ketorolactromethamine, Ketorolac Tromethamine', 'Z2429420872', '5-(benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', '5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid #', '(+/-)-5-benzoyl-2,3-dihydro-1h-pyrrolizine-1-carboxylic acid', '(1RS)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', '(.+/-.)-2,3-Dihydro-5-benzoyl-1H-pyrrolizine-1-carboxylic acid', '(.+/-.)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid', '5-benzoyl-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylic acid', '1H-Pyrrolizine-1-carboxylic acid, 2,3-dihydro-5-benzoyl-, (.+/-.)-', '1H-PYRROLIZINE-1-CARBOXYLIC ACID, 5-BENZOYL-2,3-DIHYDRO, (+/-)-', '5-BENZOYL-2,3-DIHYDRO-1H-PYRROLO[1,2-A]PYRROLE-1-CARBOXYLIC ACID', 'Ketorolac (tromethamine salt)', '74103-07-4', 'ketorolac', 'Ketorolac (tromethamine salt)', '74103-07-4']	255.089543	2.1268700000000003	positive	mcedrug	pluskal_fda_drugs_5005_F20_id
KASDHRXLYQOAKZ-XDSKOBMDSA-N	KASDHRXLYQOAKZ	CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Cl)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC	CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	Pimecrolimus	['Pimecrolimus', 'Elidel', '137071-32-0', 'SDZ-ASM 981', 'SDZ-ASM-981', '33-epi-Chloro-33-desoxyascomycin', 'SDZ ASM 981', 'ASM 981', 'UNII-7KYV510875', '(-)-PIMECROLIMUS', '7KYV510875', 'PIMECROLIMUS (MART.)', 'PIMECROLIMUS [MART.]', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-(2-(4-chloro-3-methoxycyclohexyl)-1-methylethenyl)-8-ethyl-, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S-(3R*(E(1S*,3S*,4R*)),4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*))-', 'Elidel (TN)', 'Pimecrolimus [USAN:INN:BAN]', '1000802-56-1', 'DTXCID0026674', 'Pimecrolimusum', 'Pimecrolimus (JAN/USAN/INN)', 'ASM-981', 'ASM-998', 'NCGC00167506-01', 'Pimecrolimus (Elidel)', 'PIMECROLIMUS [MI]', 'PIMECROLIMUS [INN]', 'PIMECROLIMUS [JAN]', 'PIMECROLIMUS [USAN]', 'PIMECROLIMUS [VANDF]', 'PIMECROLIMUS [WHO-DD]', 'SCHEMBL438880', 'SDZ ASM-981', 'GTPL6783', 'SCHEMBL3000675', 'CHEMBL1200686', 'D11AX15', 'Pimecrolimus, >=97% (HPLC)', 'CHEBI:135888', 'PIMECROLIMUS [ORANGE BOOK]', 'EX-A2138', 'BDBM50248356', 's5004', 'AKOS015895946', 'CCG-270502', 'DB00337', 'NCGC00167506-04', 'HY-13723', 'D05480', 'AB01566841_01', 'Q417489', 'Q-201579', 'BRD-K92107055-001-01-9', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-((1E)-2-((1R,3R,4S)-4-Chloro-3-methoxycyclohexyl)-1-methylvinyl)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo(22.3.1.04,9)octacos-18-ene-2,3,10,16-tetrone', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0?,?]octacos-18-ene-2,3,10,16-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-3-((E)-2-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)-1-methylvinyl)-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,26,26a-hexadecahydro-5,19-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,17,20,21(4H,23H)-tetrone', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-((1E)-2-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)-1-methylethenyl)-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-((1E)-2-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)-1-methylethenyl)-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-,(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', 'Pimecrolimus', 'Pimecrolimus', '137071-32-0']	809.44809	5.719400000000007	both	mcedrug	pluskal_fda_drugs_5005_F20_id
JFVZFKDSXNQEJW-CQSZACIVSA-N	JFVZFKDSXNQEJW	CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	Tenofovir disoproxil	['Tenofovir disoproxil', '201341-05-1', 'PMPA prodrug', 'Bis(POC)PMPA', '9-((R)-2-((Bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine', '(r)-bis(poc)pmpa', 'bis-POC-PMPA', 'tenofovir bis(isopropyloxycarbonyloxymethyl) ester', 'F4YU4LON7I', 'CHEBI:63717', '[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate', 'GS-4331', 'Tenofovirdisoproxil', '2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, 1,9-bis(1-methylethyl) ester, 5-oxide', 'bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate', 'C19H30N5O10P', 'UNII-F4YU4LON7I', '9-[(r)-2-[[bis[[(isopropoxycarbonyl)oxy]methoxy]phosphinyl]methoxy]propyl]adenine', 'tenofovir-disoproxil', '2,4,6,8-TETRAOXA-5-PHOSPHANONANEDIOIC ACID, 5-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-, 1,9-BIS(1-METHYLETHYL) ESTER, 5-OXIDE', 'Tenofovir (Disoproxil)', 'CHEMBL1538', 'SCHEMBL52793', 'MLS006010919', 'DTXSID5052757', 'BDBM77145', 'Bis(POC)-PMPA;GS 4331', 'JFVZFKDSXNQEJW-CQSZACIVSA-N', 'Bis(isopropyloxymethylcarbonyl)PMPA', 'AMY11134', 'HY-13782A', 'MFCD00952920', 's5959', 'TENOFOVIR DISOPROXIL [WHO-DD]', 'AKOS015895093', 'Viread(TM) (*1:1 Fumarate salt*)', 'CS-5922', 'DB00300', 'TENOFOVIR DISOPROXIL [EMA EPAR]', 'NCGC00183876-02', 'TENOFOVIR DISOPROXIL (GS 4331)', '[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate', 'SMR004701787', 'GS 4331-05 (*1:1 Fumarate salt*)', 'NS00001725', 'STRIBILD COMPONENT TENOFOVIR DISOPROXIL', 'TELURA COMPONENT OF TENOFOVIR DISOPROXIL', 'AB01568241_01', 'EN300-7361867', 'A814272', 'J-519478', 'Q27132753', 'TENOFOVIR BIS(ISOPROPYLOXYCARBONYLOXYMETHYL) ESTER [MI]', '9-[(R)-2-[[Bis[[(isopropoxycarbonyl)oxy] methoxy]phosphinyl]methoxy]propyl]adenine', '(R)-(((((1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene) diisopropyl bis(carbonate)', '(R)-(((((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene)diisopropyldicarbonate', '(R)-(((1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)phosphoryl)bis(oxy)bis(methylene) isopropyl dicarbonate', 'bis({[(propan-2-yloxy)carbonyl]oxy}methyl) {[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate', 'Tenofovir Disoproxil (fumarate)', '202138-50-9', 'Tenofovir disoproxil', 'Tenofovir Disoproxil (fumarate)', '202138-50-9']	519.173029	2.22657	positive	mcedrug	pluskal_fda_drugs_5005_F20_id
RVMGXWBCQGAWBR-UHFFFAOYSA-N	RVMGXWBCQGAWBR	O=C(O)c1cc(=O)c2ccccc2o1	O=C(O)c1cc(=O)c2ccccc2o1	chromocarb	['chromocarb', '4940-39-0', 'Chromone-2-carboxylic acid', '4-Oxo-4H-1-benzopyran-2-carboxylic acid', '4-Oxo-4H-chromene-2-carboxylic acid', 'Atremon', '4-Oxochromene-2-carboxylic acid', 'Chromocarbe', 'Chromonecarboxylic acid', 'LP-1', '4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 4-OXO-', 'Campel', 'MFCD00006838', 'NSC-758218', 'CHEMBL83628', 'DTXSID6045878', 'FY38S0790W', 'Chromocarb (INN)', 'NCGC00094989-01', 'CHROMOCARB [INN]', 'DTXCID4025878', 'Chromocarbum', 'Cromocarbo', 'Chromocarb [INN:DCF]', '2-Chromonecarboxylic Acid', 'Chromocarbe [INN-French]', 'Chromocarbum [INN-Latin]', 'Cromocarbo [INN-Spanish]', 'SMR000685795', 'CAS-4940-39-0', 'EINECS 225-583-0', 'BRN 0146442', 'UNII-FY38S0790W', '4H-1-Benzopyran-2-carboxylicacid, 4-oxo-', 'Fludarene (Salt/Mix)', 'Angiophtal (Salt/Mix)', 'CHROMOCARB [MI]', 'Spectrum3_000708', 'Spectrum4_000953', 'Chromone-2-carboxilic acid', 'CHROMOCARB [WHO-DD]', 'Oprea1_123976', 'BSPBio_002495', 'KBioGR_001566', 'MLS000881205', 'MLS000881215', 'DivK1c_000471', 'SCHEMBL432304', 'SPECTRUM1503044', 'HMS501H13', 'KBio1_000471', 'KBio3_001715', 'CHEBI:113552', 'NINDS_000471', 'HMS1922A15', 'HMS2966O18', 'HMS3652D13', 'Pharmakon1600-01503044', 'HY-B1182', '4-Oxo4H-chromene-2-carboxylic acid', 'Tox21_111376', 'BDBM50131079', 'NSC758218', 's4208', '4-oxo-1-benzopyran-2-carboxylic acid', 'AKOS000119396', 'Tox21_111376_1', 'AC-7283', 'CCG-213852', 'CS-4791', 'NSC 758218', 'IDI1_000471', '4-Oxo-4H-chromene-2-carboxylic acid #', 'NCGC00094989-02', 'NCGC00094989-03', 'NCGC00094989-04', 'NCGC00178630-01', 'AS-15657', 'SY005480', 'SBI-0051754.P002', 'AM20060637', 'NS00031898', 'O0290', 'SW219799-1', 'EN300-17343', 'D07695', 'S10677', '4-Oxo-4H-1-benzopyran-2-carboxylic acid, 97%', 'AB00052303_07', 'AB00052303_08', 'SR-01000781903', 'SR-01000781903-2', 'W-106024', 'BRD-K94720315-001-01-3', 'BRD-K94720315-001-05-4', 'Q27194448', 'Z56922101', 'F0850-6795', 'Chromone-2-carboxylic acid (4-Oxo-4H-1-benzopyran-2-carboxylic acid)', 'AO7', 'chromocarb', 'Chromocarb', '4940-39-0']	190.026609	1.90796	negative	mcedrug	pluskal_fda_drugs_5005_F20_id
NWXMGUDVXFXRIG-WESIUVDSSA-N	NWXMGUDVXFXRIG	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3CC12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3C[C@@H]12	tetracycline	['tetracycline', '60-54-8', 'Deschlorobiomycin', 'Tsiklomitsin', 'Abramycin', 'Tetracyclinum', 'Tsiklomistsin', 'Tetracyclin', 'Achromycin', 'Tetraciclina', 'Solvocin', 'Sumycin', 'Ambramycin', 'Tetrazyklin', 'Cyclopar', 'Liquamycin', 'Omegamycin', 'Panmycin', 'Tetracyn', 'Tetradecin', 'Tetrafil', 'Tetraverine', 'Vetacyclinum', 'Tetra-Co', 'Achromycin V', 'Abricycline', 'Agromicina', 'Ambramicina', 'Biocycline', 'Cefracycline', 'Criseociclina', 'Democracin', 'Hostacyclin', 'Lexacycline', 'Limecycline', 'Mericycline', 'Neocycline', 'Orlycycline', 'Purocyclina', 'Roviciclina', 'Ciclibion', 'Copharlan', 'Micycline', 'Tetrabon', 'Veracin', 'Amycin', 'Tetracycline base', 'SK-Tetracycline', 'Tetracycline II', 'Cyclomycin', 'Tetracycl', 'Tetracycline HCl', 'Tetracycline I', 'Bio-tetra', 'Brodspec', 'CHEBI:27902', 'Piracaps (base)', 'Centet (base)', 'Achromycin (naphthacene derivative)', 'Ala-Tet', 'Tetracyclinehydrate', 'Tetracyclinum [INN-Latin]', 'Tetraciclina [INN-Spanish]', 'UNII-F8VB5M810T', 'NSC-108579', 'Cefracycline suspension', 'CCRIS 9483', 'F8VB5M810T', '(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'DTXSID7023645', 'HSDB 3188', 'EINECS 200-481-9', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-', 'Vetquamycin-324 (free base)', 'Liquamycin (Veterinary)', 'DTXCID703645', 'EC 200-481-9', 'Tetracycline (internal use)', 'Tetracycline [USP:INN:BAN:JAN]', 'PYLERA COMPONENT TETRACYCLINE', 'Supramycin', 'MFCD00151232', 'NSC108579', '60-54-8 (FREE BASE)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-', 'TETRACYCLINE COMPONENT OF PYLERA', 'E701', 'T-125', '6-Methyl-1,11-dioxy-2-naphthacenecarboxamide', 'Tetracyclinum (INN-Latin)', 'Tetraciclina (INN-Spanish)', 'TETRACYCLINE (MART.)', 'TETRACYCLINE [MART.]', '(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,1 0,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', 'TETRACYCLINE (EP MONOGRAPH)', 'TETRACYCLINE (USP IMPURITY)', 'Tetracycline (USP:INN:BAN:JAN)', 'TETRACYCLINE [EP MONOGRAPH]', 'TETRACYCLINE [USP IMPURITY]', 'TETRACYCLINE (USP MONOGRAPH)', 'TETRACYCLINE [USP MONOGRAPH]', 'Bristaciclin alpha', '(4R,4AS,5AS,6S,12AS)-4-(DIMETHYLAMINO)-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', 'Sumycin (TN)', 'LYMECYCLINE IMPURITY H (EP IMPURITY)', 'LYMECYCLINE IMPURITY H [EP IMPURITY]', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-', '6416-04-2 (3H2O)', 'Economycin', 'Vetquamycin', 'Tetracycline (JAN/USP/INN)', 'SR-01000000212', 'Tetrabid Organon', 'VETRACYCLINUM', 'Spectrum_001034', 'Tetracycline, EP grade', 'Prestwick0_000140', 'Prestwick1_000140', 'Prestwick2_000140', 'Prestwick3_000140', 'Spectrum2_001329', 'Spectrum3_000565', 'Spectrum4_000352', 'Spectrum5_001112', 'TETRACYCLINE [MI]', 'TETRACYCLINE [INN]', 'TETRACYCLINE [JAN]', 'TETRACYCLINE [HSDB]', 'SCHEMBL3098', 'TETRACYCLINE [VANDF]', 'BSPBio_000220', 'BSPBio_001950', 'KBioGR_000783', 'KBioSS_001514', 'BIDD:GT0653', 'DivK1c_000827', 'SCHEMBL537050', 'TETRACYCLINE [WHO-DD]', 'Tetracycline Intramuscular Vet', 'SPBio_001457', 'SPBio_002159', 'BPBio1_000242', 'SCHEMBL2116649', 'SCHEMBL2116661', 'SCHEMBL21271987', 'GTPL10927', 'KBio1_000827', 'KBio2_001514', 'KBio2_004082', 'KBio2_006650', 'KBio3_001450', 'A01AB13', 'D06AA04', 'J01AA07', 'S01AA09', 'S02AA08', 'S03AA02', 'TETRACYCLINE [GREEN BOOK]', 'NINDS_000827', 'HMS2090B04', 'TETRACYCLINE [ORANGE BOOK]', 'Tetracycline, >=98.0% (NT)', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-', '4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide', 'HY-A0107', 'RKL10088', 'Tetracycline, >=88.0% (HPLC)', 'Tox21_300150', 'BDBM50237605', 's4490', 'AKOS024277860', 'AKOS026749977', 'CS-8188', 'DB00759', 'Tetracycline dried down 2.5 microg/mL', 'CAS-60-54-8', 'IDI1_000827', 'NCGC00017323-03', 'NCGC00017323-04', 'NCGC00017323-05', 'NCGC00017323-07', 'NCGC00017323-15', 'NCGC00142507-02', 'NCGC00254063-01', 'BT166207', 'SBI-0051530.P003', 'NS00000577', 'T3971', 'C06570', 'D00201', 'EN300-374118', 'AB00053550-04', 'AB00053550_05', 'AB00053550_06', 'Q193045', 'SR-01000000212-3', 'Z2144222809', 'OXYTETRACYCLINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', '(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'Tetracycline (hydrochloride)', '64-75-5', 'tetracycline', 'Tetracycline (hydrochloride)', '64-75-5']	444.153266	-0.942829999999998	both	mcedrug	pluskal_fda_drugs_5005_F20_id
ZRCVYEYHRGVLOC-HYARGMPZSA-N	ZRCVYEYHRGVLOC	CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN	CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN	Gemifloxacin	['Gemifloxacin', '175463-14-6', 'Factiv', 'Gemifloxacin [INN]', 'Gemifloxacin mesilate', 'Gemifioxacin', 'UNII-OKR68Y0E4T', 'OKR68Y0E4T', 'Gemifloxacin (INN)', 'LB-20304', 'HSDB 8027', 'CHEBI:101853', '7-(3-Aminomethyl-4-methoxyimino-pyrrolidine-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-(1,8)-naphthyridine-3-carboxylic acid', 'CHEMBL430', 'SB 265805', '204519-64-2', 'DTXSID3048495', 'SB-265805', '1,8-Naphthyridine-3-carboxylic acid, 7-(3-(aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-', '7-[(4Z)-3-(aminomethyl)-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid', 'Gemifloxacin (mesylate)', 'Gemifloxacine', 'Gemifloxacino', 'Gemifloxacinum', '(+/-)-7-(3-(AMINOMETHYL)-4-OXO-1-PYRROLIDINYL)-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7(SUP 4)-(Z)-(O)-METHYLOXIME)', '1,8-Naphthyridine-3-carboxylic acid, 7-((4Z)-3-(aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-', '7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'Factiv (TN)', 'LB 20304', '(Z)-7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'SR-05000001958', '1,8-Naphthyridine-3-carboxylic acid, 7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-', 'SB-265805S;LB-20304a', 'GEMIFLOXACIN [MI]', 'GEMIFLOXACIN [VANDF]', 'BSPBio_002308', 'GEMIFLOXACIN [WHO-DD]', 'SCHEMBL136633', 'DTXCID9028469', 'SCHEMBL13414391', 'J01MA15', 'BDBM50178917', 'AKOS015907681', 'AM84619', 'DB01155', 'NCGC00178711-01', 'NCGC00178711-06', '7-(3-Aminomethyl)-4-methoxyimino-pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', 'SBI-0206906.P001', 'HY-116229', 'CS-0064428', 'D08012', 'AB01563334_01', 'A812090', 'SR-05000001958-2', 'BRD-A40787240-066-02-0', 'BRD-A40787240-066-03-8', '(S,Z)-7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7-(3-(AMINOMETHYL)-4-(METHOXYIMINO)-1-PYRROLIDINYL)-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4- OXO-', '7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '7-[(4Z)-3-(aminomethyl)-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;Gemifloxacin', '7-{3-Aminomethyl-4-[(Z)-methoxyimino]-pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', 'Gemifloxacin; 7-(3-Aminomethyl)-4-methoxyimino-pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1, 4-dihydro-[1, 8]naphthyridine-3-carboxylic acid; 210353-56-3', '210353-53-0', 'Gemifloxacin', 'Gemifloxacin (mesylate)', '210353-53-0']	389.149932	1.00215	both	mcedrug	pluskal_fda_drugs_5005_F21_id
HDAMOICMOAXFLJ-UHFFFAOYSA-N	HDAMOICMOAXFLJ	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	Methylbenactyzium	['Methylbenactyzium', 'Diethyllachesine', '13473-61-5', 'Methylbenactyzium ion', 'Methylbenactyzium cation', '38C3R34UK2', 'DIETHYL-[2-[2-HYDROXY-2,2-DI(PHENYL)ACETYL]OXYETHYL]-METHYLAZANIUM', 'NCGC00181082-01', 'UNII-38C3R34UK2', 'DIETHYL-(2-(2-HYDROXY-2,2-DI(PHENYL)ACETYL)OXYETHYL)-METHYLAZANIUM', 'methylbenactyzium-bromide', 'diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium', 'Ethanaminium, N,N-diethyl-2-((hydroxydiphenylacetyl)oxy)-N-methyl-', 'SCHEMBL669744', 'CHEMBL1996652', 'DTXSID20158916', 'HDAMOICMOAXFLJ-UHFFFAOYSA-N', 'METHYLBENACTYZIUM [WHO-DD]', 'AKOS040766815', 'DB13181', 'NS00009637', 'Q27256775', 'Ammonium, diethyl(2-hydroxyethyl)methyl-, benzilate (ester)', 'N,N-DIETHYL-2-((HYDROXY(DIPHENYL)ACETYL)OXY)-N-METHYLETHANAMINIUM', 'N,N-Diethyl-2-[2-hydroxy(diphenyl)acetoxy]-N-methylethanaminium iodide', 'ETHANAMINIUM, N,N-DIETHYL-2-((2-HYDROXY-2,2-DIPHENYLACETYL)OXY)-N-METHYL-', 'Methylbenactyzium Bromide', '3166-62-9', 'Methylbenactyzium', 'Methylbenactyzium Bromide', '3166-62-9']	342.20637	2.8426800000000005	positive	mcedrug	pluskal_fda_drugs_5005_F21_id
JXLYSJRDGCGARV-CFWMRBGOSA-N	JXLYSJRDGCGARV	CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3c(OC)cc4c(c3)C35CCN6CC=CC(CC)(C(OC(C)=O)C(O)(C(=O)OC)C3N4C)C65)C2)C1	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C)[C@H]65)C2)C1	vinblastine	"['vinblastine', 'Vinblastin', 'Vincaleucoblastin', '865-21-4', 'Vincaleukoblastine', 'Vinblastina', 'Vincoblastine', 'Rozevin', 'Nincaluicolflastine', 'Vinblastinum', 'VR-8', 'Vinblastinum [INN-Latin]', 'Velban', 'CCRIS 9002', 'HSDB 3263', 'NCI-C04842', 'UNII-5V9KLZ54CY', 'EINECS 212-734-0', '5V9KLZ54CY', 'NSC 47842', 'NDC 0002-1452-01', 'NSC-47842', ""(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE"", 'CHEMBL159', 'NSC 49842', '(3aR-(3aalpha,4beta,5beta,5abeta,9(3R*,5S*,7R*,9S*),10bR*,13aalpha))-methyl 4-(acetyloxy)-3a-ethyl-9-(5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino(5,4-b)indol-9-yl)-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-1H-indolizino(8,1-cd)carbazole-5-carboxylate', '1H-Indolizino(8,1-cd)carbazole-5-carboxylic acid, 4-(acetyloxy)-3a-ethyl-9-(5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino(5,4-b)indol-9-yl)-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-, methyl ester, (3aR-(3aalpha,4beta,5beta,5abeta,9(3R*,5S*,7R*,9S*),10bR*,13aalpha))-', 'Vinblastina [DCIT]', 'Vinblastinum (INN-Latin)', 'Vinblastine [INN:BAN]', 'methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate', 'VLB', 'VINBLASTINE [INN]', 'DTXSID8021430', 'cid_5388983', '[3H]-Vinblastine', '1z2b', 'VINBLASTINE [MI]', 'VINBLASTINE [HSDB]', 'VINBLASTINE [VANDF]', 'SCHEMBL3628', 'BIDD:PXR0201', 'BSPBio_001228', 'VINBLASTINE [WHO-DD]', 'DTXCID801430', 'GTPL6851', 'L01CA01', 'JXLYSJRDGCGARV-CFWMRBGOSA-N', '132142-72-4', 'methyl (3aR,3a1R,4R,5S,5aR,10bR)-4-acetoxy-3a-ethyl-9-((5S,7R,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methano[1]azacycloundecino[5,4-b]indol-9-yl)-5-hydroxy-8-methoxy-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate', 'BDBM50012278', 'NSC816570', 'AKOS015965500', 'CS-1336', 'DB00570', 'NSC-816570', 'NCGC00022585-04', 'NCGC00022585-05', 'NCGC00485975-02', 'AC-24191', 'AS-15821', 'HY-17418', 'EN300-19874057', 'VINDESINE SULFATE IMPURITY B [EP IMPURITY]', 'VINCRISTINE SULFATE IMPURITY H [EP IMPURITY]', 'BRD-K01188359-001-02-0', 'BRD-K01188359-065-02-5', ""(2alpha,2'beta,3alpha,5beta,19beta)-vincaleukoblastine"", ""(2ALPHA,2''''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE"", '(3AR-(3AALPHA,4BETA,5BETA,5ABETA,9(3R*,5S*,7R*,9S*),10BR*,13AALPHA))-METHYL 4-(ACETYLOXY)-3A-ETHYL-9-(5-ETHYL-1,4,5,6,7,8,9,10-OCTAHYDRO-5-HYDROXY-9- (METHOXYCARBONYL)-2H-3,7-METHANOAZACYCLOUNDECINO(5,4-B)INDOL-9-YL)- 3A,4,5,5A,6,11,12,13A-OCTAHYDRO-5-HYDROXY-8-METHOXY-6-METHYL-1H-INDOLIZINO (8,1-CD)CARBAZOLE-5-CARBOXYLATE', 'methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate', 'VBL', 'Vinblastine (sulfate)', '143-67-9', 'vinblastine', 'Vinblastine (sulfate)', '143-67-9']"	810.420379	2.500620000000003	positive	mcedrug	pluskal_fda_drugs_5005_F21_id
SGKRLCUYIXIAHR-AKNGSSGZSA-N	SGKRLCUYIXIAHR	CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2	C[C@H]1c2c(C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@@H]31)c(O)ccc2	doxycycline	['doxycycline', '564-25-0', 'Vibramycin', 'Doxytetracycline', 'Doxycycline (anhydrous)', 'Doxiciclina', 'Doxycyclinum', 'Monodox', 'Doxycycline anhydrous', 'Doxycycline hyclate', '6alpha-Deoxy-5-oxytetracycline', '5-Hydroxy-alpha-6-deoxytetracycline', 'Vibramycine', 'Doxychel', 'Anhydrous doxycycline', '6-alpha-Deoxy-5-oxytetracycline', 'Doxycyclin', 'alpha-6-Deoxy-5-hydroxytetracycline', 'BMY-28689', 'Liviatin', 'Doxycycline (INN)', 'CHEBI:50845', 'Doxy-Caps', 'Doxycycline (hyclate)', '(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '6-Deoxytetracycline', 'Deoxymykoin', 'Dossiciclina', 'Doxitard', 'Doxivetin', 'Doxycen', 'Investin', '(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Doxy-Puren', 'alpha-Doxycycline', 'Doxy-Tabs', 'alpha-6-Deoxyoxytetracycline', 'MMV000011', '2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-', 'Doxysol', 'Jenacyclin', '6-Deoxyoxytetracycline', 'Dossiciclina [DCIT]', 'Doxiciclina [Italian]', 'DOXYCYCLINE [INN]', 'Doxycyclinum [INN-Latin]', 'Doxycycline (internal use)', 'Doxiciclina [INN-Spanish]', '334895S862', 'BU-3839T', 'Zenavod', '24390-14-5', 'DOXCYCLINE ANHYDROUS', 'Oxytetracycline, 6-deoxy-', 'Doxycycline (TN)', 'Doxychel (TN)', 'Vivox (*Hyclate)', 'DMSC (*Fosfatex)', 'NSC633557', 'HSDB 3071', 'Monodox (*monohydrate)', 'BMY28689', 'BU 3839T', 'EINECS 209-271-1', 'BMY 28689', 'Vibramycin (*monohydrate)', '4-Epioxytetracycline, 6-deoxy-', 'GS-3065 (*monohydrate)', 'Doxycycline [USAN:INN:BAN]', 'SR-01000075844', 'UNII-334895S862', 'AB08 (*Fosfatex)', 'Spectrum_000807', '(4S,4aR,5S,5aR,6R,12aS)-4-(DiMethylaMino)-3,5,10,12,12a-pentahydroxy-6-Methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxaMidehydrochloride', 'Spectrum2_000143', 'Spectrum3_000408', 'Spectrum4_000527', 'Spectrum5_000947', 'DOXYCYCLINE [HSDB]', 'UPCMLD-DP021', 'Vibramycin, Doxytetracycline', 'CHEMBL1433', 'Doxycycline hydrochloride hemiethanolate hemihydrate;WC2031', 'Lopac0_000405', 'SCHEMBL40930', 'SCHEMBL66828', 'BSPBio_001936', 'DOXYCYCLINE [WHO-DD]', 'KBioGR_001133', 'KBioSS_001287', 'BIDD:GT0146', 'DivK1c_000345', 'SPBio_000246', 'CHEMBL436921', 'GTPL6464', 'SCHEMBL1176275', 'DTXSID0037653', 'SCHEMBL17826665', 'SCHEMBL19270298', 'SCHEMBL21753474', 'UPCMLD-DP021:001', 'BCBcMAP01_000024', 'KBio1_000345', 'KBio2_001287', 'KBio2_003855', 'KBio2_006423', 'KBio3_001156', 'DTXSID80992212', 'JBIWCJUYHHGXTC-AKNGSSGZSA-N', 'NINDS_000345', 'RPRXAHFLWOCXQL-AKNGSSGZSA-N', 'SGKRLCUYIXIAHR-AKNGSSGZSA-N', 'DOXYCYCLINE ANHYDROUS [MI]', 'HMS2090E06', 'DOXYTETRACYCLINE; DOXYCYCLINE', 'HY-N0565', 'BDBM50592896', 'LMPK07000001', 's5159', 'ANHYDROUS DOXYCYCLINE [MART.]', 'AKOS015900372', 'CCG-204498', 'DB00254', 'SDCCGSBI-0050391.P005', 'IDI1_000345', 'SMP1_000107', 'NCGC00161602-01', 'NCGC00161602-03', 'NCGC00161602-04', 'NCGC00161602-05', 'NCGC00161602-07', 'NCGC00161602-14', 'NCGC00188979-01', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-', '2-Naphthacenecarboxamide, 4-alpha-S-(dimethylamino)-1,4,4a-alpha-5,5a-alpha,6,11,12a-octahydro-3,5-alpha,10,12,12a-alpha-pentahydroxy-6-alpha-methyl-1,11-dioxo-', 'AS-13499', 'SBI-0050391.P004', 'Doxycycline 1000 microg/mL in Acetonitrile', 'CS-0009105', 'NS00005430', 'NS00098627', 'EN300-58337', 'C06973', 'D07876', 'AB00053465-03', 'AB00053465_04', 'AB00053465_05', 'A817263', 'Doxycycline, Antibiotic for Culture Media Use Only', 'Q422442', 'SR-01000075844-7', 'Vibramycin;Doxytetracycline;Doxiciclina;Doxycyclinum', 'W-105517', 'SR-01000075844-18', '(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,6.ALPHA.,12A.ALPHA.))-', '4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid', '7164-70-7', 'doxycycline', 'Doxycycline (hyclate)', '24390-14-5']	444.153266	-1.0760299999999985	both	mcedrug	pluskal_fda_drugs_5005_F21_id
LHHCSNFAOIFYRV-DOVBMPENSA-N	LHHCSNFAOIFYRV	CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C	CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C	Boceprevir	['Boceprevir', '394730-60-0', 'Victrelis', 'SCH 503034', 'EBP 520', 'SCH-503034', 'SCH503034', 'EBP-520', 'UNII-89BT58KELH', '89BT58KELH', 'CHEBI:68621', 'HSDB 8081', '3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-oxobutanamide', 'EBP520', 'BOCEPREVIR (MART.)', 'BOCEPREVIR [MART.]', '(1R,2S,5S)-N-(3-Amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-((2S)-2-(((1,1-dimethylethyl)carbamoyl)amino)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxamide', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((S)-2-(3-(tert-butyl)ureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-N-(4-AMINO-1-CYCLOBUTYL-3,4-DIOXOBUTAN-2-YL)-3-[(2S)-2-(TERT-BUTYLCARBAMOYLAMINO)-3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1S,4S,5R)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxo-propyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide', '3-AZABICYCLO(3.1.0)HEXANE-2-CARBOXAMIDE, N-(3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL)-3-((2S)-2-((((1,1-DIMETHYLETHYL)AMINO)CARBONYL)AMINO)-3,3-DIMETHYL-1-OXOBUTYL)-6,6-DIMETHYL-, (1R,2S,5S)-', 'Boceprevir [USAN]', 'Boceprevir [USAN:INN]', 'boceprevirum', 'Victrelis(TM)', 'Victrelis (TN)', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(N-(tert-butylcarbamoyl)-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxamide', '(1R,2S,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[(1,1-dimethylethyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '3-azabicyclo[3.1.0]hexane-2-carboxamide, N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)-', 'Boceprevir & NM107', 'BOCEPREVIR [MI]', 'BOCEPREVIR [INN]', 'Boceprevir (INN/USAN)', 'BOCEPREVIR [VANDF]', 'BOCEPREVIR [WHO-DD]', 'BOCEPREVIR [EMA EPAR]', 'SCHEMBL640836', 'CHEMBL218394', 'GTPL7876', 'BOCEPREVIR [ORANGE BOOK]', 'BDBM12311', 'DTXSID30960103', 'J05AP03', 'BCP02502', 'EX-A1336', 'MFCD22208555', 's3733', 'AKOS005145787', 'EBP-520;SCH503034', 'CCG-269852', 'CS-0361', 'DB08873', 'DT-0021', 'NCGC00378631-01', 'BOC', 'HY-10237', 'SCH 503034 & NM107', 'D08876', 'EN300-7410986', 'Q410551', 'J-519910', '(1R,2S,5S)-N-(3-Amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-((2S)-2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxamide', '(1r,5s)-n-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[2(s)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(s)-carboxamide', '3-Azabicyclo(3.1.0)hexane-2-carboxamide, N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-((2S)-2-((((1,1- dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6- dimethyl-, (1R,2S,5S)-', 'N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', 'N-(4-Amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-{N-[(tert-butylamino)(hydroxy)methylidene]-3-methylvalyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboximidic acid', 'Boceprevir', 'Boceprevir', '394730-60-0']	519.34207	1.7112000000000025	both	mcedrug	pluskal_fda_drugs_5005_F21_id
IRSCQMHQWWYFCW-UHFFFAOYSA-N	IRSCQMHQWWYFCW	Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2	Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2	GANCICLOVIR SODIUM	['GANCICLOVIR SODIUM', '107910-75-8', 'Ganciclovir Sodium Salt', 'Cytovene IV', 'Natclovir', 'Cytovene-IV', 'RS-21592 sodium', 'RS 21592 Sodium', 'Ganciclovir (sodium)', '84245-13-6', 'UNII-02L083W284', 'Ganciclovir (as sodium)', 'Ganciclovir sodium [USAN]', 'DTXSID20883175', 'sodium;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)purin-6-olate', '107910-75-8 (sodium)', 'DHPG Sodium', 'GCV Sodium', '02L083W284', '9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine, monosodium salt', 'Ganciclovir sodium (USAN)', 'Sodium 2-amino-1,9-dihydro-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-6H-purin-6-one', '6H-Purin-6-one, 1,9-dihydro-2-amino-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-, monosodium salt', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-, monosodium salt', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)-, sodium salt', 'GANCICLOVIR SODIUM (MART.)', 'denosine', 'Cytovene IV sodium', 'Cytovene IV (TN)', 'Ganciclovir, Monosodium Salt', 'SCHEMBL149822', 'CHEMBL1200850', 'JJICLMJFIKGAAU-UHFFFAOYSA-M', 'DTXCID201022732', 'HY-13637A', 'MFCD00873979', 'AKOS015896059', 'BS-1004', 'CCG-267214', '2-Amino-1,9-dihydro-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6H-purin-6-one sodium salt', 'CS-0013616', 'D04301', 'J-002034', 'Q27231533', 'sodium 2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-olate', 'GANCICLOVIR SODIUM', 'Ganciclovir (sodium)', '107910-75-8']	255.096754	-1.8800399999999995	both	mcedrug	pluskal_fda_drugs_5005_F21_id
SHGAZHPCJJPHSC-ZVCIMWCZSA-N	SHGAZHPCJJPHSC	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1	9-CIS-RETINOIC ACID	['9-CIS-RETINOIC ACID', 'Alitretinoin', 'Panretin', '5300-03-8', '9-cis-Tretinoin', 'Panrexin', '9-cis Retinoic Acid', 'Panretyn', 'Panretin Gel', '9(Z)-Retinoic acid', '(9cis)-retinoic acid', 'Toctino', 'Retinoic acid, 9-cis-', 'alitretinoina', 'alitretinoine', 'alitretinoinum', 'ALRT-1057', 'Alitretinoin [USAN]', '9 Cis Retinoic Acid', '9-cis-RA', 'ALRT1057', 'Panretin (TN)', 'BAL-4079', 'LGD-1057', 'trans-Vitamin a acid', 'Alitretinoin (USAN)', 'AGN 192013', 'AGN-192013', 'NSC-659772', 'DTXSID6040404', 'ALRT 1057', 'LGD1057', 'LG-100057', '1UA8E65KDZ', '9-CRA', 'CCRIS 7098', 'LG100057', 'CHEBI:50648', '9-cis- retinoic acid', 'HSDB 7186', 'Retinoic acid, cis-9,trans-13-', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid', '(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid', 'Retinoic acid 9-cis-form', '(7E,9Z,11E,13E)-retinoic acid', 'CHEMBL705', 'UNII-1UA8E65KDZ', 'Atragen', 'Retinova', 'DTXCID4020404', 'Aberela [Norway]', 'Avitoin [Norway]', 'Tretinoin (TN)', 'Effederm [France]', 'LGD 100057', 'MFCD00270072', 'NSC659772', 'A-Acido (Argentina)', 'Retin A (TN)', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid', 'ALITRETINOIN (MART.)', 'ALITRETINOIN [MART.]', '2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6Z,8E)-', 'Avita', 'trans-Retinoate', 'beta-Retinoate', '9-cis RA', '9CRA', '9cRA compound', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid', 'TRETINOIN IMPURITY D (EP IMPURITY)', 'TRETINOIN IMPURITY D [EP IMPURITY]', 'all-trans-b-Retinoic acid', 'ISOTRETINOIN IMPURITY D (EP IMPURITY)', 'ISOTRETINOIN IMPURITY D [EP IMPURITY]', 'Isotretinoin Retinoic acid', '[3H]9-cis-retinoic acid', 'tretinoine (French) (EINECS)', '[3H]-9-cis-retinoic acid', '9C-RA', 'Acide retinoique (French) (DSL)', '15-Apo-beta-caroten-15-oic acid', 'B-retinoate', 'BML2-E06', '9-Retinoate', '9-Retinoic acid', 'Retinoicacid-9-cis', '6-cis-retinoic acid', 'Isotretinoin retinoate', 'All-trans-b-retinoate', 'NSC 659772', 'retinoic acid, 9-cis', 'Ro-04-4079', '9-(Z)-retinoic Acid', 'Tretinoin (JAN/USP)', 'alpha-acido (argentina)', 'All-trans-beta-retinoate', 'Spectrum5_001935', 'ALITRETINOIN [MI]', 'Retinoic acid, (9cis)-', 'ALITRETINOIN [INN]', 'ALITRETINOIN [HSDB]', 'alpha-vitaminsyre [denmark]', 'ALITRETINOIN [VANDF]', 'all-trans- Vitamin A1 acid', 'SCHEMBL18666', 'BSPBio_001495', 'Tretinoin/all-trans retinoate', 'Tretinoin [USAN:BAN:INN]', 'ALITRETINOIN [WHO-DD]', '15-Apo-beta-caroten-15-oate', 'Alitretinoin [USAN:INN:BAN]', 'GTPL2645', 'GTPL5383', 'ALITRETINOIN [EMA EPAR]', 'UPCMLD-DP097:001', 'UPCMLD-DP097:002', 'BDBM31892', '9-cis-Retinoic-acid/Alitretinoin', 'D11AH04', 'L01XX22', 'ALITRETINOIN [ORANGE BOOK]', 'HMS1361K17', 'HMS1791K17', 'HMS1989K17', 'HMS3402K17', 'AMY21903', 'Tox21_302195', 'AGN192013', 'LMPR01090022', 'AKOS005622553', '9-CRA. 9-cis-RA. ALRT1057', 'CCG-208266', 'DB00523', 'IDI1_033965', 'RETINOIC ACID 9-CIS-FORM [MI]', '9-cis-Retinoic acid, >=98% (HPLC)', 'NCGC00161590-01', 'NCGC00161590-02', 'NCGC00161590-03', 'NCGC00161590-04', 'NCGC00161590-05', 'NCGC00161590-06', 'NCGC00161590-07', 'NCGC00255697-01', 'AS-83566', 'HY-15128', 'CAS-5300-03-8', 'CS-0003780', 'NS00070820', 'D02815', 'F88246', 'EN300-21037381', 'SR-05000013784', 'Q3611854', 'SR-05000013784-1', 'W-200595', 'BRD-K35483542-001-02-3', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl) nona-2,4,6,8-tetraenoic Acid', '3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)2-trans-4-trans-6-cis-8-trans-nonatetraenoic Acid', '9-CIS-RETINOIC ACID', '9-cis-Retinoic acid', '5300-03-8']	300.20893	5.602600000000005	missing	mcedrug	pluskal_fda_drugs_5005_F21_id
RJIWZDNTCBHXAL-UHFFFAOYSA-N	RJIWZDNTCBHXAL	O=[N+]([O-])c1c2cccnc2c(O)cc1	O=[N+]([O-])c1c2cccnc2c(O)cc1	NITROXOLINE	['NITROXOLINE', '5-nitroquinolin-8-ol', '8-Hydroxy-5-nitroquinoline', '4008-48-4', '5-Nitro-8-hydroxyquinoline', '5-Nitro-8-quinolinol', 'Nitroxolin', '5-Nitrox', 'Noxibiol', 'Nibiol', 'Noxin', '8-Quinolinol, 5-nitro-', '5-Nitroxine', '5-Nitroks', '5-NOK', '5-Nitro-8-oxyquinoline', '5NOK', 'Nitroxolinum', '5-Nitro-8-oxychinoline', 'Nitroxolina', 'Nitroxolinum [INN-Latin]', 'Nitroxolina [INN-Spanish]', 'A-82', 'BAS 58', 'NSC 74947', 'MLS000069750', 'NSC-74947', 'SMR000059036', 'DTXSID4046284', 'Galinok', 'CHEBI:67121', 'Isinok', 'Nicene Forte', 'Nitroxoline (INN)', 'MFCD00006791', 'A8M33244M6', 'NCGC00160664-01', 'NITROXOLINE [INN]', 'Uro-Coli', 'DTXCID2026284', 'CAS-4008-48-4', 'Nitroxoline [INN:BAN:DCF]', 'EINECS 223-662-4', 'BRN 0166146', 'Nitroxlina', 'UNII-A8M33244M6', 'Nitroxoline (TN)', 'HNQ', 'Nitrohydroxyquinoline', '3ai8', 'Opera_ID_204', '5-Nitro-quinolin-8-ol', 'NITROXOLINE [MI]', '5-Nitro-8hydroxyquinoline', 'Quinolin-8-ol, 5-nitro-', 'NITROXOLINE [MART.]', 'Oprea1_594857', '8-Hydroxy-5-nitro-chinoline', 'NITROXOLINE [WHO-DD]', '5-21-03-00297 (Beilstein Handbook Reference)', 'cid_19910', 'MLS001148594', 'SCHEMBL151248', 'REGID_for_CID_19910', '5-Nitroquinolin-8-ol, 96%', 'WLN: T66 BNJ GNW JQ', 'CHEMBL1454910', 'BDBM64987', 'HMS2230I14', 'HMS3264C05', 'HMS3374D08', 'KUC105356N', 'Pharmakon1600-01506173', '8-Hydroxy-5-nitroquinoline, 96%', 'AMY23308', 'HY-B1159', 'NSC74947', 'Tox21_111969', 'KSC-8-140', 'NSC760393', 's4591', 'AKOS001053242', 'Tox21_111969_1', 'AC-7828', 'CCG-213981', 'CS-4761', 'DB01422', 'NSC-760393', 'PS-5547', 'NCGC00160664-03', 'A6696', 'FT-0621541', 'H0805', 'NS00004195', 'EN300-17364', 'D07245', '5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline', 'AB00572598_14', 'AG-205/04556035', 'Q304570', 'SR-01000721863', 'SR-01000721863-4', 'W-106391', 'Z56922155', 'InChI=1/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12', 'NITROXOLINE', 'Nitroxoline', '4008-48-4']	190.037842	0.5771599999999999	both	mcedrug	pluskal_fda_drugs_5005_F21_id
JWCSIUVGFCSJCK-LIUKBUMOSA-N	JWCSIUVGFCSJCK	COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21	7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID	['7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-[[(2R)-2-Carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Prestwick3_000819', 'SCHEMBL49017', 'BSPBio_000717', 'BPBio1_000789', 'CHEMBL519374', 'CHEBI:94604', 'HY-B1484A', 'AKOS040744841', 'DB04342', 'PD006291', 'CS-0013700', 'NS00069354', 'BRD-K40831222-304-01-3', 'Q27095155', '64953-12-4', 'Moxalactam (sodium salt)', 'disodium;(6R,7R)-7-[[(2R)-2-carboxylato-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Moxalactam Sodium', 'MoxalactamSodium', 'MOXALACTAMSODIUMSALT', 'CHEMBL4303378', 'HMS2097D19', 'HMS3714D19', 'AKOS016010049', 'CCG-220819', '7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID', 'Moxalactam (sodium salt)', '64953-12-4']	520.101247	-1.7528299999999974	missing	mcedrug	pluskal_fda_drugs_5005_F22_id
LCQLHJZYVOQKHU-VKHMYHEASA-N	LCQLHJZYVOQKHU	NC(=O)NC(CCC(=O)O)C(=O)O	NC(=O)N[C@@H](CCC(=O)O)C(=O)O	Carglumic acid	['Carglumic acid', '1188-38-1', 'N-Carbamyl-L-glutamic acid', '(S)-2-ureidopentanedioic acid', 'Carbaglu', 'N-Carbamylglutamate', 'N-Carbamoyl-L-glutamic acid', 'Ureidoglutaric acid', '(2S)-2-(carbamoylamino)pentanedioic acid', 'Carbamylglutamic acid', 'Carbamino-L-glutamic acid', 'L-N-Carbamoylglutamic acid', 'carbamylglutamate', 'N-Carbamyl-L-glutamate', 'acido carglumico', 'acide carglumique', 'acidum carglumicum', 'UNII-5L0HB4V1EW', '5L0HB4V1EW', 'OE-312', 'L-Glutamic acid, N-(aminocarbonyl)-', 'CHEBI:71028', 'Glutamic acid, N-carbamoyl-, L-', 'OE 312', 'NSC-760124', 'N-carbamoyl-L-glutamate', 'CARBAMYL-L-GLUTAMIC ACID', 'DTXSID7046706', 'OE312', 'n-carbamoylglutamate', 'NSC 760124', 'OE 312 (LABORATORY CODE DESIGNATION)', 'CARGLUMIC ACID (MART.)', 'CARGLUMIC ACID [MART.]', 'CARGLUMIC ACID (USP-RS)', 'CARGLUMIC ACID [USP-RS]', 'DTXCID5026706', 'Carglumic acid [INN]', 'N-Carbamyl-glutamic Acid', 'Carbaglu (TN)', 'CAS-1188-38-1', 'N-(Aminocarbonyl)-L-glutamic acid(carglumic acid)', 'Carglumic acid [USAN:INN]', 'carglumic-acid', 'MFCD00047874', 'NCGC00167549-01', 'CARGLUMIC ACID [MI]', 'CARGLUMIC ACID [JAN]', 'CARGLUMIC ACID [USAN]', 'SCHEMBL373546', 'CARGLUMIC ACID [VANDF]', 'GTPL7458', 'CARGLUMIC ACID [WHO-DD]', 'CHEMBL1201780', 'Carglumic acid (JAN/USAN/INN)', 'CARGLUMIC ACID [EMA EPAR]', 'BCP16753', 'HY-B0711', 'Tox21_112544', 'CARGLUMIC ACID [ORANGE BOOK]', 's5301', 'AKOS010384789', 'N-carbamyl-L-glutamic acid crystalline', 'Tox21_112544_1', 'CS-8208', 'DB06775', 'NCGC00274073-01', 'DS-17934', 'NS00008491', 'C-1805', 'C05829', 'D07130', 'EN300-122612', 'A804117', 'Q822884', 'J-507608', 'Z756468010', 'Carglumic Acid, United States Pharmacopeia (USP) Reference Standard', 'Carglumic acid', 'Carglumic Acid', '1188-38-1']	190.058971	-1.0273000000000003	both	mcedrug	pluskal_fda_drugs_5005_F22_id
WNMJYKCGWZFFKR-UHFFFAOYSA-N	WNMJYKCGWZFFKR	COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1	COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1	alfuzosin	['alfuzosin', '81403-80-7', 'Alfuzosina', 'Alfuzosine', 'Alfuzosinum', 'Xatral', 'Alfuzosinum [Latin]', 'SL 77499', 'ALFLUZOCIN', 'ALFLUZOSIN', 'HSDB 7290', 'SL 77-499', 'Alfuzosin (INN)', 'NSC-760065', 'UNII-90347YTW5F', 'CHEBI:51141', '90347YTW5F', 'N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furancarboxamide', 'N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide', 'CHEMBL709', 'alphuzosine', 'DTXSID6048549', 'Alfuzosinum (Latin)', '2-Furancarboxamide,N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-', 'N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide', 'NSC 760065', 'Alfuzosine [French]', 'Alfusosine', 'ALFUZOSIN [INN]', 'Alfuzosina [Spanish]', 'SL-7749910', 'Alfuzosin [INN:BAN]', 'alfusozine', 'N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furancarboxamide', 'N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboxamide', '(+/-)-N-(3-((4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)(METHYL)AMINO)PROPYL)TETRAHYDROFURAN-2-CARBOXAMIDE', '2-FURANCARBOXAMIDE, (+/-)-N-(3-((4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)METHYLAMINO)PROPYL)TETRAHYDRO-', 'n-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino)propyl)tetrahydrofuran-2-carboxamide', 'SMR000466340', 'Xatral (TN)', 'N-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)', 'SR-01000759345', 'Alfuzosin- Bio-X', 'N-(3-((4-amino-6,7-dimethoxy-quinazolin-2-yl)- methyl-amino)propyl) tetrahydrofuran- 2-carboxamide', 'N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)- methyl-amino]propyl] tetrahydrofuran- 2-carboxamide', 'ALFUZOSIN [MI]', 'ALFUZOSIN [HSDB]', '1100050-87-0', 'Prestwick0_000322', 'Prestwick1_000322', 'Prestwick2_000322', 'Prestwick3_000322', 'Spectrum2_000505', 'Spectrum3_001063', 'Spectrum4_001208', 'Spectrum5_000817', 'ALFUZOSIN [VANDF]', 'ALFUZOSIN [WHO-DD]', 'SCHEMBL34477', 'BSPBio_000323', 'BSPBio_002646', 'KBioGR_001616', 'MLS000759449', 'MLS001424027', 'MLS006011887', 'SPECTRUM1505263', 'SPBio_000429', 'SPBio_002244', 'BPBio1_000357', 'GTPL7109', 'DTXCID6028105', 'KBio3_001866', 'G04CA01', 'HMS1922P11', 'HMS2051I10', 'HMS2093O06', 'HMS2235O22', 'HMS3369K03', 'HMS3393I10', 'HMS3749I05', 'HMS3886O22', 'Pharmakon1600-01505263', 'HY-B0192', 'BDBM50033110', 'CCG-39585', 'MFCD00865792', 'NSC760065', 's5766', 'AKOS005574697', 'CCG-100859', 'DB00346', 'NC00109', 'SDCCGSBI-0206735.P002', 'N1-(4-amino-6,7-dimethoxyquinazol-2-yl)-N1-methyl-N2-(tetrahydrofuroyl-2)-propylenediamine', 'NCGC00095152-01', 'NCGC00095152-02', 'NCGC00095152-03', 'NCGC00095152-04', 'NCGC00095152-05', 'NCGC00095152-07', 'NCGC00095152-19', '2-Furancarboxamide, N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-', 'BA164145', 'MS-26479', 'SBI-0206735.P001', 'AB00514667', 'FT-0630891', 'NS00000621', 'D07124', 'F84998', 'AB00514667-07', 'AB00514667-09', 'AB00514667-10', 'AB00514667_11', 'AB00514667_12', '(methyl)amino)propyl)tetrahydrofuran-2-carboxamide', 'A840122', 'EN300-19766666', 'L001317', 'Q2736873', 'SR-01000759345-4', 'BRD-A09056319-001-02-2', 'BRD-A09056319-001-05-5', 'BRD-A09056319-003-03-6', '(+-)-N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide', '(+/-)-N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furamide', 'N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide;Alfuzosin', 'N-{3-[(4-imino-6,7-dimethoxy-3,4-dihydroquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboximidic acid', 'alfuzosin', 'Alfuzosin', '81403-80-7']	389.206304	-0.7637599999999962	both	mcedrug	pluskal_fda_drugs_5005_F22_id
SGKRLCUYIXIAHR-AKNGSSGZSA-N	SGKRLCUYIXIAHR	CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2	C[C@H]1c2c(C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@@H]31)c(O)ccc2	doxycycline	['doxycycline', '564-25-0', 'Vibramycin', 'Doxytetracycline', 'Doxycycline (anhydrous)', 'Doxiciclina', 'Doxycyclinum', 'Monodox', 'Doxycycline anhydrous', 'Doxycycline hyclate', '6alpha-Deoxy-5-oxytetracycline', '5-Hydroxy-alpha-6-deoxytetracycline', 'Vibramycine', 'Doxychel', 'Anhydrous doxycycline', '6-alpha-Deoxy-5-oxytetracycline', 'Doxycyclin', 'alpha-6-Deoxy-5-hydroxytetracycline', 'BMY-28689', 'Liviatin', 'Doxycycline (INN)', 'CHEBI:50845', 'Doxy-Caps', 'Doxycycline (hyclate)', '(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '6-Deoxytetracycline', 'Deoxymykoin', 'Dossiciclina', 'Doxitard', 'Doxivetin', 'Doxycen', 'Investin', '(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Doxy-Puren', 'alpha-Doxycycline', 'Doxy-Tabs', 'alpha-6-Deoxyoxytetracycline', 'MMV000011', '2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-', 'Doxysol', 'Jenacyclin', '6-Deoxyoxytetracycline', 'Dossiciclina [DCIT]', 'Doxiciclina [Italian]', 'DOXYCYCLINE [INN]', 'Doxycyclinum [INN-Latin]', 'Doxycycline (internal use)', 'Doxiciclina [INN-Spanish]', '334895S862', 'BU-3839T', 'Zenavod', '24390-14-5', 'DOXCYCLINE ANHYDROUS', 'Oxytetracycline, 6-deoxy-', 'Doxycycline (TN)', 'Doxychel (TN)', 'Vivox (*Hyclate)', 'DMSC (*Fosfatex)', 'NSC633557', 'HSDB 3071', 'Monodox (*monohydrate)', 'BMY28689', 'BU 3839T', 'EINECS 209-271-1', 'BMY 28689', 'Vibramycin (*monohydrate)', '4-Epioxytetracycline, 6-deoxy-', 'GS-3065 (*monohydrate)', 'Doxycycline [USAN:INN:BAN]', 'SR-01000075844', 'UNII-334895S862', 'AB08 (*Fosfatex)', 'Spectrum_000807', '(4S,4aR,5S,5aR,6R,12aS)-4-(DiMethylaMino)-3,5,10,12,12a-pentahydroxy-6-Methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxaMidehydrochloride', 'Spectrum2_000143', 'Spectrum3_000408', 'Spectrum4_000527', 'Spectrum5_000947', 'DOXYCYCLINE [HSDB]', 'UPCMLD-DP021', 'Vibramycin, Doxytetracycline', 'CHEMBL1433', 'Doxycycline hydrochloride hemiethanolate hemihydrate;WC2031', 'Lopac0_000405', 'SCHEMBL40930', 'SCHEMBL66828', 'BSPBio_001936', 'DOXYCYCLINE [WHO-DD]', 'KBioGR_001133', 'KBioSS_001287', 'BIDD:GT0146', 'DivK1c_000345', 'SPBio_000246', 'CHEMBL436921', 'GTPL6464', 'SCHEMBL1176275', 'DTXSID0037653', 'SCHEMBL17826665', 'SCHEMBL19270298', 'SCHEMBL21753474', 'UPCMLD-DP021:001', 'BCBcMAP01_000024', 'KBio1_000345', 'KBio2_001287', 'KBio2_003855', 'KBio2_006423', 'KBio3_001156', 'DTXSID80992212', 'JBIWCJUYHHGXTC-AKNGSSGZSA-N', 'NINDS_000345', 'RPRXAHFLWOCXQL-AKNGSSGZSA-N', 'SGKRLCUYIXIAHR-AKNGSSGZSA-N', 'DOXYCYCLINE ANHYDROUS [MI]', 'HMS2090E06', 'DOXYTETRACYCLINE; DOXYCYCLINE', 'HY-N0565', 'BDBM50592896', 'LMPK07000001', 's5159', 'ANHYDROUS DOXYCYCLINE [MART.]', 'AKOS015900372', 'CCG-204498', 'DB00254', 'SDCCGSBI-0050391.P005', 'IDI1_000345', 'SMP1_000107', 'NCGC00161602-01', 'NCGC00161602-03', 'NCGC00161602-04', 'NCGC00161602-05', 'NCGC00161602-07', 'NCGC00161602-14', 'NCGC00188979-01', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-', '2-Naphthacenecarboxamide, 4-alpha-S-(dimethylamino)-1,4,4a-alpha-5,5a-alpha,6,11,12a-octahydro-3,5-alpha,10,12,12a-alpha-pentahydroxy-6-alpha-methyl-1,11-dioxo-', 'AS-13499', 'SBI-0050391.P004', 'Doxycycline 1000 microg/mL in Acetonitrile', 'CS-0009105', 'NS00005430', 'NS00098627', 'EN300-58337', 'C06973', 'D07876', 'AB00053465-03', 'AB00053465_04', 'AB00053465_05', 'A817263', 'Doxycycline, Antibiotic for Culture Media Use Only', 'Q422442', 'SR-01000075844-7', 'Vibramycin;Doxytetracycline;Doxiciclina;Doxycyclinum', 'W-105517', 'SR-01000075844-18', '(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,6.ALPHA.,12A.ALPHA.))-', '4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid', '7164-70-7', 'doxycycline', 'Doxycycline', '564-25-0']	444.153266	-1.0760299999999985	both	mcedrug	pluskal_fda_drugs_5005_F22_id
ATXHVCQZZJYMCF-XUDSTZEESA-N	ATXHVCQZZJYMCF	C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C	C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C	allylestrenol	['allylestrenol', '432-60-0', 'Gestanin', 'Gestanon', 'Allyloestrenol', 'Gestanol', 'Orageston', 'Turinal', 'Organon', 'Gestanyn', 'Estrenol, allyl-', '17-allylestr-4-en-17-beta-ol', '17alpha-Allyl-4-estren-17beta-ol', '17alpha-Allylestr-4-en-17beta-ol', 'Perselin', '(8R,9S,10R,13S,14S,17R)-13-methyl-17-prop-2-enyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol', 'I47VB5DZ8O', '17.alpha.-Allylestr-4-en-17.beta.-ol', 'DTXSID9022574', 'CHEBI:31189', 'Estr-4-en-17-ol, 17-(2-propenyl)-, (17b)-', 'NSC-37723', '19-norpregn-4-ene-20-yn-17beta-ol', 'Allyloestrenolum', '17-alpha-Allylestr-4-en-17-beta-ol', '17alpha-Allylestrenol', 'Allilestrenolo [DCIT]', 'Gestanon-r', 'Alilestrenol [INN-Spanish]', 'Allylestrenolum [INN-Latin]', 'Perselin (TN)', '17.alpha.-Allylestrenol', '17alpha-Allyl-4-destrene-17beta-ol', '17alpha-Allyl-4-oestrene-17beta-ol', 'Allylestrenol (JAN/INN)', '17-Hydroxy-17-alpha-allyl-4-estrene', '17-alpha-Allyl-4-oestrene-17-beta-ol', '17alpha-Allyl-17beta-hydroxy-4-estrene', 'Alilestrenol', 'Allilestrenolo', 'Allylestrenolum', '17alpha-Allyl-3-deoxy-19-nortestosterone', 'Allyl estrenol', '17-alpha-Allyl-17-beta-hydroxy-4-estrene', 'CCRIS 9068', '17-alpha-Allyl-3-deoxy-19-nortestosterone', '17-alpha-Allylhydroxy-19-nor-4-androstene', '3-Deoxy-17-alpha-allyl-19-nortestosterone', 'NCGC00159497-02', '21-Methylene-19-nor-17-alpha-preg-4-en-17-ol', 'EINECS 207-082-9', 'Estr-4-en-17beta-ol, 17-allyl-', '17-alpha-Allyl-17-beta-hydroxy-delta(sup 4)-estren', '17alpha-Allyl-19-nor-delta-4-androstene-17beta-ol', 'NSC 37723', 'Estr-4-en-17-ol, 17-(2-propenyl)-, (17beta)-', 'BRN 3148038', '17.alpha.-Allyl-4-estren-17.beta.-ol', '17.alpha.-Allyl-4-destrene-17.beta.-ol', '17.alpha.-Allyl-4-oestrene-17.beta.-ol', 'ESTR-4-EN-17-beta-OL, 17-ALLYL-', '17.alpha.-Allyl-3-deoxy-19-nortestosterone', '17.alpha.-Allyl-17.beta.-hydroxy-4-estrene', 'ALLYLESTRENOL [MI]', 'UNII-I47VB5DZ8O', 'ALLYLESTRENOL [INN]', 'ALLYLESTRENOL [JAN]', '(17beta)-17-prop-2-en-1-ylestr-4-en-17-ol', 'ALLYLESTRENOL [MART.]', 'SCHEMBL329623', '19-Nor-17-alpha-preg-4-en-17-ol, 21-methylene-', 'ALLYLESTRENOL [WHO-DD]', 'Allylestrenol [INN:BAN:JAN]', 'DTXCID902574', 'CHEMBL3185133', '17.alpha.-Allyl-17-.beta.-hydroxy-.delta.(sup 4)-estren', 'BCP10809', 'NSC37723', 'Tox21_111718', 'LMST02030125', 'MFCD00198957', 's5219', 'AKOS015964938', 'DB01431', 'DS-8255', 'Estr-4-en-17-ol, (17.beta.)-', 'Estr-4-en-17.beta.-ol, 17-allyl-', 'CAS-432-60-0', 'HY-17375', '3-deketo-17alpha-allyl-19-nortestosterone', 'A2570', 'CS-0006769', 'NS00031328', 'WLN: L E5 B666 MUTJ E1 FQ F2U1', 'D01374', '4-06-00-04143 (Beilstein Handbook Reference)', 'Q531965', 'SR-01000883956', 'SR-01000883956-1', 'allylestrenol', 'Allylestrenol', '432-60-0']	300.245316	5.2564000000000055	missing	mcedrug	pluskal_fda_drugs_5005_F22_id
ZZVUWRFHKOJYTH-UHFFFAOYSA-N	ZZVUWRFHKOJYTH	CN(C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	diphenhydramine	['diphenhydramine', '58-73-1', 'Benadryl', 'Benzhydramine', '2-(Benzhydryloxy)-N,N-dimethylethanamine', 'Alledryl', 'Probedryl', 'Dihidral', 'Antistominum', 'Benzhydraminum', 'Benzhydroamina', 'Diphantine', 'Difenhydramin', 'Allergical', 'Baramine', 'Benachlor', 'Benadrin', 'Benodine', 'Benzantine', 'Benzhydril', 'Betramin', 'Debendrin', 'Dermistina', 'Dermodrin', 'Desentol', 'Diabenyl', 'Diabylen', 'Dibondrin', 'Difedryl', 'Drylistan', 'Histaxin', 'Hyadrine', 'Ibiodral', 'Medidryl', 'Mephadryl', 'Novamina', 'Syntedril', 'Amidryl', 'Antomin', 'Benapon', 'Benodin', 'Benylan', 'Dylamon', 'Nausen', 'Diphenylhydramine', 'Difenidramina', 'Bagodryl', 'Automin', 'Dabylen', 'Rigidyl', 'Dimedrol base', 'Antitussive', 'Difenhidramina', 'Diphenhydraminum', 'Benylin', 'Dimehydrinate', 'Allergina', 'Benzhydryl', 'O-Benzhydryldimethylaminoethanol', '2-(Benzhydryloxy)-N,N-dimethylethylamine', 'Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-', 'Restamin', 'Diphen', 'FAR 90X2', 'PM 255', '2-(Diphenylmethoxy)-N,N-dimethylethylamine', 'alpha-(2-Dimethylaminoethoxy)diphenylmethane', 'beta-Dimethylaminoethanol diphenylmethyl ether', 'N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine', '2-(diphenylmethoxy)-N,N-dimethylethanamine', 'beta-Dimethylaminoethylbenzhydrylether', 'Difenhidramina [INN-Spanish]', 'Diphenhydraminum [INN-Latin]', 'Diphenhdyra', 'N-(Benzhydryloksy-etylo)dwumetyloamina', 'CCRIS 1959', '[2-(diphenylmethoxy)ethyl]dimethylamine', '2-Diphenylmethoxy-N,N-dimethylethylamine', 'HSDB 3066', 'EINECS 200-396-7', 'UNII-8GTS82S83M', 'Ethylamine, N,N-dimethyl-2-(diphenylmethoxy)-', '2-diphenylmethoxy-N,N-demthylethanamine', 'beta-dimethylaminoethyl benzhydryl ether', 'BRN 1914136', '8GTS82S83M', 'CHEBI:4636', 'DTXSID4022949', 'beta-Dimethylamino-aethyl-benzhydryl-aether', 'N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE', 'Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-', 'CHEMBL657', '58-73-1 (free base)', '2-[(Phenyl-4-D)(phenyl)methoxy]-N,N-dimethylethanamine', 'ORPHENADRINE IMPURITY D', 'DTXCID802949', 'Benhydramin', 'S51', 'Diphenylhydramin', 'EC 200-396-7', 'Dimedrolum', 'Allergan', 'Benzantin', 'MFCD00274173', '2122800-18-2', 'NCGC00015335-07', 'Allergeval', 'Dibendrin', 'Dimedryl', 'Dryistan', 'Rigidil', 'Syntodril', 'Aleryl', 'Ben-allergin', 'Allergan B', 'Difenidramina [Italian]', '2PM', 'Difenhidramina (INN-Spanish)', 'Diphenhydraminum (INN-Latin)', 'DIPHENHYDRAMINE (MART.)', 'DIPHENHYDRAMINE [MART.]', 'Diphenhydramine [INN:BAN:JAN]', 'CAS-58-73-1', 'Restamin (TN)', 'N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine', 'Benadryl (hydrochloride)', 'NCGC00015335-09', 'CAS-147-24-0', 'N-(Benzhydryloksy-etylo)dwumetyloamina [Polish]', '2-benzhydryloxy-N,N-dimethylethanamine', 'beta-Dimethylamino-aethyl-benzhydryl-aether [German]', 'Difenhydramine', 'Diphenydramine', 'Dobacen', 'Allergan (Salt/Mix)', 'Eldadryl (Salt/Mix)', 'Histacyl (Salt/Mix)', 'Restamin (Salt/Mix)', '2-benzhydryloxy-N,N-dimethyl-ethanamine', 'Spectrum_000980', '2-benzhydryloxyethyl-N,N-dimethylammonium', 'Antitussive (Salt/Mix)', 'Prestwick0_000065', 'Prestwick1_000065', 'Prestwick2_000065', 'Prestwick3_000065', 'Spectrum2_000961', 'Spectrum3_000400', 'Spectrum4_000520', 'Spectrum5_000915', 'Lopac-D-3630', '2-[(diphenylmethyl)oxy]-N,N-dimethylethanamine', 'diacAfylline diphAnhydramine', 'DIPHENHDYRA [VANDF]', 'Cambridge id 6699980', 'SCHEMBL4064', 'thAobrate de diphAnhydramine', 'DIPHENHYDRAMINE [MI]', 'Lopac0_000377', 'Oprea1_254625', 'BSPBio_000249', 'BSPBio_002219', 'Dimethylamine benzhydryl ester', 'DIPHENHYDRAMINE [INN]', 'DIPHENHYDRAMINE [JAN]', 'KBioGR_001099', 'KBioSS_001460', 'MLS002222276', 'BIDD:GT0152', 'Diphenhydramine (JP17/INN)', 'DIPHENHYDRAMINE [HSDB]', 'DivK1c_000368', 'SPBio_000961', 'SPBio_002170', 'DIPHENHYDRAMINE [VANDF]', 'BPBio1_000275', 'GTPL1224', '2-(Benzhydryloxy)-N,N-dimethylethylamine, hydrochloride', 'DIPHENHYDRAMINE [WHO-DD]', 'KBio1_000368', 'KBio2_001460', 'KBio2_004028', 'KBio2_006596', 'KBio3_001439', 'D04AA32', 'N,N-Dimethyl-2-(diphenylmethoxy)-ethylamine hydrochloride', 'R06AA02', 'NINDS_000368', 'O-Benzhydryl(dimethylamino)ethanol', 'HMS2089E06', 'HMS2230L19', 'HMS3373E03', 'HY-B0303', 'Tox21_110127', 'BDBM50017674', 'MFCD31699960', 'NSC665800', 'AKOS003658554', 'Tox21_110127_1', '(2-Benzhydryloxy-ethyl)-dimethyl-amine', 'CCG-204472', 'DB01075', 'GS-3196', 'NSC-665800', 'SDCCGSBI-0050365.P005', 'IDI1_000368', 'NCGC00015335-01', 'NCGC00015335-02', 'NCGC00015335-03', 'NCGC00015335-04', 'NCGC00015335-05', 'NCGC00015335-06', 'NCGC00015335-08', 'NCGC00015335-10', 'NCGC00015335-11', 'NCGC00015335-12', 'NCGC00015335-13', 'NCGC00015335-14', 'NCGC00015335-17', 'NCGC00015335-28', 'NCGC00024414-03', 'NCGC00024414-04', 'NCGC00024414-06', 'AC-13704', 'NCI60_002916', 'NCI60_022782', 'S 51', 'SMR001307259', 'SY053190', 'SY246339', '2-(Benzohydryloxy)-N,N-dimethylethylamine', 'N,N-Dimethyl-2-diphenylmethyloxyethylamine', 'SBI-0050365.P004', '2-(Benzhydryloxy)-N,N-dimethylethanamine #', '.beta.-(Dimethylamino)ethyl benzhydryl ether', '.beta.-Dimethylamino-aethyl-benzhydryl-aether', 'AB00053460', 'CS-0013574', 'D4744', 'Ethylamine, 2-diphenylmethoxy-N,N-dimethyl-', 'FT-0625221', 'NS00010439', '2-[di(phenyl)methoxy]-N,N-dimethylethanamine', 'Benadryl; Benzhydramine; Alledryl; Probedryl;', '.alpha.-(2-Dimethylaminoethoxy)diphenylmethane', 'C06960', 'D00300', 'F19220', 'AB00053460-22', 'AB00053460-23', 'AB00053460_24', 'AB00053460_25', 'EN300-7422367', '.beta.-(Dimethylamino)ethanol diphenylmethyl ether', '2-(Benzhydryloxy)-N pound notN-dimethylethanamine', 'A831996', 'DIPHENHYDRAMINE; ANTISTOMINUM; BENZHYDRAMINE', 'Diphenylmethanol, (N,N-dimenthylaminoethyl) ether', 'L000227', 'Q413486', 'Q-201002', 'BRD-K47278471-003-05-7', 'BRD-K47278471-003-15-6', 'ORPHENADRINE CITRATE IMPURITY D [EP IMPURITY]', '110491-04-8', 'Diphenhydramine (hydrochloride)', '147-24-0', 'diphenhydramine', 'Diphenhydramine (hydrochloride)', '147-24-0']	255.162314	3.244780000000002	positive	mcedrug	pluskal_fda_drugs_5005_F22_id
LJVAJPDWBABPEJ-PNUFFHFMSA-N	LJVAJPDWBABPEJ	CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cnccc4)c3)C(=O)OC12C	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cnccc4)c3)C(=O)O[C@]12C	Telithromycin	['Telithromycin', 'Ketek', '191114-48-4', 'HMR3647', 'Levviax', 'HMR 3647', 'HMR-3647', 'UNII-KI8H7H19WL', 'KI8H7H19WL', 'DTXSID3046455', 'HSDB 7359', 'RU-66647', 'NSC-758940', 'DTXCID1026455', 'NSC 758940', '2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone, 4-ethyloctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]-10-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-', 'RU66647', 'TELITHROMYCIN (MART.)', 'TELITHROMYCIN [MART.]', 'RU 66647', 'Erythromycin, 3-de((2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-11,12-dideoxy-6-O-methyl-3-oxo-12,11-(oxycarbonyl((4-(4-(3-pyridinyl)-1H-imidazol-1-yl)butyl)imino))-', 'CAS-191114-48-4', 'telithromycine', 'telithromycinum', 'telitromicina', 'Telithromycin [USAN:INN:BAN]', 'NCGC00164575-01', 'TELITHROMYCIN [MI]', 'TELITHROMYCIN [INN]', 'TELITHROMYCIN [JAN]', 'SCHEMBL5100', 'CHEMBL1136', 'TELITHROMYCIN [HSDB]', 'TELITHROMYCIN [USAN]', 'TELITHROMYCIN [VANDF]', 'TELITHROMYCIN [WHO-DD]', 'TELITHROMYCIN [EMA EPAR]', 'CHEBI:29688', 'J01FA15', 'TELITHROMYCIN [ORANGE BOOK]', 'HY-A0062', 'Tox21_111454', 'Tox21_112203', 'BDBM50378137', 'DB00976', 'HMR-3647;RU-66647', '11,12-Dideoxy-3-des(2,6-dideoxy-3-C,3-O-dimethyl-alpha-L-altropyranosyloxy)-6-O-methyl-3-oxo-12,11-(oxycarbonylimino)-N11-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]erythromycin A', 'Q2736135', '(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone', '(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone', '(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-((2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(4-(4-pyridin-3-ylimidazol-1-yl)butyl)-3,17-dioxa-15-azabicyclo(12.3.0)heptadecane-4,6,12,16-tetrone', '(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-(4-(4-(pyridin-3-yl)-1H-imidazol-1-yl)butyl)-10-((3,4,6-trideoxy-3-(dimethylamino)-b-d-xylo-hexopyranosyl)oxy)octahydro-2H-oxacyclotetradecino(4,3-d)oxazole-2,6,8,14(1H,7H,9H)-tetrone', '(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside', '3-De((2,6-didexyl-3-C-methyl-3-O-methyl-alpha-L-ribohexopyranosyl)oxy)-11,12-dideoxy-6-O-methyl-3-oxo-12,11-(oxycarbonyl((4-(4-(3-pyridinyl)-1H-imidazol-1-yl)butyl)imino))erythromycin', 'Erythromycin, 3-de[(2,6-dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-11,12-dideoxy-6-O-methyl-3-oxo-12,11-[oxycarbonyl[[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]imino]]-', 'ERYTHROMYCIN,3-DE((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)OXY)-11,12-DIDEOXY-6-O-METHYL-3-OXO-12,11-(OXYCARBONYL((4-(4-(3-PYRIDINYL)-1H-IMIDAZOL-1-YL)BUTYL)IMINO)-', 'ERYTHROMYCIN,3-DE((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-alpha-L-RIBO-HEXOPYRANOSYL)OXY)-11,12-DIDEOXY-6-O-METHYL-3-OXO-12,11-(OXYCARBONYL((4-(4-(3-PYRIDINYL)-1H-IMIDAZOL-1-YL)BUTYL)IMINO)-', 'Telithromycin', 'Telithromycin', '191114-48-4']	811.473143	4.549180000000005	both	mcedrug	pluskal_fda_drugs_5005_F22_id
VXIMPSPISRVBPZ-NWUMPJBXSA-N	VXIMPSPISRVBPZ	CC(=O)C1(O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	megestrol	['megestrol', '3562-63-8', 'Megestrolo', 'Chronopil', 'Megestrolum', 'Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-', 'Megestrolum [INN-Latin]', '17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione', 'HSDB 3233', 'UNII-EA6LD1M70M', 'EINECS 222-628-6', 'EA6LD1M70M', 'Megestrol (INN)', '(8R,9S,10R,13S,14S,17R)-17-Acetyl-17-hydroxy-6,10,13-trimethyl-8,9,10,11,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'CHEBI:6722', '(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one', 'DTXSID001009330', 'MEGESTROL [INN]', 'Megestrolum (INN-Latin)', 'Megestrol [INN:BAN]', 'Megestrol (Acetate)', 'Chronopil (TN)', 'Compound 5071', 'MEGESTROL [HSDB]', 'MEGESTROL [VANDF]', 'MEGESTROL [WHO-DD]', 'SCHEMBL8942', '17-Hydroxy-6-methylpregna-3,6-diene-3,20-dione', 'GTPL9128', 'CHEMBL4071215', 'G03AC05', 'G03DB02', 'L02AB01', 'VXIMPSPISRVBPZ-NWUMPJBXSA-N', 'DTXCID001436159', 'HY-B1834', 's5738', 'AC-32473', 'MS-25250', 'CS-0013903', 'NS00014345', '4,6-Pregnadien-6-methyl-17-ol-3,20-dione', 'C07120', 'D08167', 'MEGESTROL ACETATE IMPURITY B [EP IMPURITY]', 'Q410513', 'Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-; 17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione; Megestrol; 6-Methyl-17-hydroxypregna-4,6-diene-3,20-dione', 'megestrol', 'Megestrol', '3562-63-8']	342.219495	4.004500000000003	positive	mcedrug	pluskal_fda_drugs_5005_F22_id
GIYAQDDTCWHPPL-UHFFFAOYSA-N	GIYAQDDTCWHPPL	CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC	CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC	bromopride	['bromopride', '4093-35-0', 'Artomey', 'Valopride', 'Bromoprida', 'Movipride', '4-Amino-5-bromo-N-(2-(diethylamino)ethyl)-o-anisamide', '4-Amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide', 'VAL 13081', 'Bromoprid', 'NSC-758391', 'DTXSID0045383', 'Emepride', '75473V2YZK', 'Bromopride (INN)', 'NCGC00016646-02', 'CAS-4093-35-0', 'BROMOPRIDE [INN]', 'Benzamide, 4-amino-5-bromo-N-(2-(diethylamino)ethyl)-2-methoxy-', 'Benzamide, 4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxy-', 'Bromoprida [Spanish]', 'DTXCID8025383', 'o-Anisamide, 4-amino-5-bromo-N-[2-(diethylamino)ethyl]-', 'Bromopridum', '4-amino-5-bromo-N-(2-(diethylamino)ethyl)-2-methoxybenzamide', 'Emoril', 'Bromopride [INN:DCF]', 'o-ANISAMIDE, 4-AMINO-5-BROMO-N-(2-(DIETHYLAMINO)ETHYL)-', 'Bromopridum [INN-Latin]', 'Bromoprida [INN-Spanish]', 'SR-01000841242', 'EINECS 223-842-2', 'BRN 2381893', 'UNII-75473V2YZK', 'N-(Diethylaminoethyl)-2-methoxy-4-amino-5-bromobenzamide', 'Movipride (TN)', 'Prestwick_61', 'Spectrum_001394', 'BROMOPRIDE [MI]', 'Prestwick0_000704', 'Prestwick1_000704', 'Prestwick2_000704', 'Prestwick3_000704', 'Spectrum2_001527', 'Spectrum3_001559', 'Spectrum4_000726', 'Spectrum5_000970', 'BROMOPRIDE [MART.]', 'BROMOPRIDE [WHO-DD]', 'SCHEMBL54497', 'BSPBio_000887', 'BSPBio_003038', 'KBioGR_000992', 'KBioSS_001874', 'MLS002153965', 'DivK1c_000317', 'SPECTRUM1503108', 'SPBio_001314', 'SPBio_002808', 'BPBio1_000977', 'CHEMBL399510', 'CHEBI:95304', 'HMS500P19', 'KBio1_000317', 'KBio2_001874', 'KBio2_004442', 'KBio2_007010', 'KBio3_002538', 'GIYAQDDTCWHPPL-UHFFFAOYSA-N', 'NINDS_000317', 'HMS1570M09', 'HMS1922E21', 'HMS2097M09', 'HMS2230K23', 'HMS3374M06', 'HMS3714M09', 'Pharmakon1600-01503108', 'HY-B1164', 'Tox21_110543', 'BDBM50247887', 'CCG-39305', 'NSC758391', 'AKOS015994598', 'Tox21_110543_1', 'CS-4764', 'DB09018', 'HS-0004', 'NSC 758391', 'IDI1_000317', 'NCGC00016646-01', 'NCGC00016646-05', 'NCGC00095309-01', 'SMR001233304', 'SBI-0051774.P002', 'AB00052316', 'FT-0663848', 'NS00004671', 'D07101', 'F85247', 'AB00052316_08', 'A917874', 'Q1958189', 'SR-01000841242-2', 'SR-01000841242-3', 'BRD-K73642618-001-05-9', 'BRD-K73642618-001-08-3', '4-Amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide #', 'bromopride', 'Bromopride', '4093-35-0']	343.089539	1.21377	positive	mcedrug	pluskal_fda_drugs_5005_G3_id
DMUAPQTXSSNEDD-QALJCMCCSA-N	DMUAPQTXSSNEDD	CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC	CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC	midecamycin	"['midecamycin', 'Rubimycin', 'Espinomycin A', 'Platenomycin B1', 'Turimycin P3', 'Normicina', 'Myoxam', '35457-80-8', 'Mydecamycin', 'Medecamycin A1', 'Macropen', 'Midecamycin A1', 'Medemycin A1', 'Momicine', 'Medemycin', 'Mydecamycin A1', 'Leucomycin V, 3,4B-dipropanoate', 'Antibiotic SF 837', 'N34Z0Y5UH7', 'DTXSID5045463', 'SF 837', 'sf-837', 'Madecacine', 'Midecamicina', 'Midecamycine', 'Midecamycinum', 'YL 704 B1', 'Macro-Dil', 'Antibiotic SF-837', 'Turimycin P(sub 3)', 'Midecamycin A(sub 1)', 'Antibiotic SF 837 A1', 'Antibiotic YL 704 B1', 'Midecamycine [INN-French]', 'Midecamycinum [INN-Latin]', 'NSC 154011', 'Midecamicina [INN-Spanish]', 'UNII-N34Z0Y5UH7', 'Midecamycin [INN:DCF:JAN]', 'Midecamycin,(S)', 'NSC-154011', 'Medemycin (TN)', 'NCGC00016830-01', 'EINECS 252-578-0', 'CAS-35457-80-8', 'Midecamycin (>85%)', 'MIDECAMYCIN [INN]', 'MIDECAMYCIN [JAN]', 'Midecamycin (JP17/INN)', 'MIDECAMYCIN [MART.]', 'MIDECAMYCIN [WHO-DD]', 'MIDECAMYCIN A1 [MI]', 'SCHEMBL141581', 'CHEMBL444963', 'DTXCID3025463', 'CHEBI:31845', '(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-(((2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-(((2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl)oxy)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propionate', 'HY-B1908', 'Tox21_110635', 's5560', 'AKOS022185298', 'CCG-270507', 'CS-5909', 'DB13456', 'Leucomycin V, 3,4(sup B)-dipropanoate', 'NS00029862', 'D01339', 'H10500', 'Midecamycin), Antibiotic for Culture Media Use Only', 'Q2636110', 'W-106669', 'Z2583154301', 'Espinomycin A;Medecamycin A1;Platenomycin B1;Rubimycin;Turimycin P3', ""7-(Formylmethyl)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranoside 4',4''-dipropionate (ester)"", ""7-(Formylmethyl)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranoside 4',4'-dipropionate (ester)"", 'midecamycin', 'Midecamycin', '35457-80-8']"	813.45107	2.7674000000000056	both	mcedrug	pluskal_fda_drugs_5005_G3_id
WOFMFGQZHJDGCX-ZULDAHANSA-N	WOFMFGQZHJDGCX	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	mometasone furoate	['mometasone furoate', '83919-23-7', 'Asmanex', 'Nasonex', 'Danitin', 'Ecural', 'Elomet', 'Elocon', 'Elocone', 'Flumeta', 'Nosorex', 'Rimelon', 'Monovo', 'Ovixan', 'Sinuva', 'Asmanex HFA', 'Sch 32088', 'Mometasone furoate anhydrous', 'mometasone 17-furoate', 'Mometasone fuorate', 'Sch32088', 'NSC-746171', 'UNII-04201GDN4R', 'LYR210', 'Sch-32088', 'DTXSID4023333', 'CHEBI:47564', 'LYR-210', '04201GDN4R', 'LAS 41002', 'NSC-760077', 'BRN 4340538', 'CHEMBL1161', 'DTXCID003333', '(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl furan-2-carboxylate', 'Mometasone furoate [USAN:USP:JAN]', 'NSC 746171', 'NSC 760077', '(11beta,16alpha)-9,21-Dichloro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methylpregna-1,4-diene-3,20-dione', 'DULERA COMPONENT MOMETASONE FUROATE', 'MOMETASONE FUROATE COMPONENT OF DULERA', 'Asmanex Twisthaler', '9,21-Dichloro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 17-(2-furoate)', '(9beta,10alpha,11alpha,14beta,16alpha,17alpha)-9,21-dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate', '9,21-dichloro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate', 'LYR-220 ACTIVE COMPONENT MOMETASONE FUROATE', 'MOMETASONE FUROATE (MART.)', 'MOMETASONE FUROATE [MART.]', 'MOMETASONE FUROATE (USP-RS)', 'MOMETASONE FUROATE [USP-RS]', 'Mometasone furoate (USAN:USP:JAN)', 'MOMETASONE FUROATE (EP MONOGRAPH)', 'MOMETASONE FUROATE [EP MONOGRAPH]', 'MOF', 'MOMETASONE FUROATE (USP MONOGRAPH)', 'MOMETASONE FUROATE [USP MONOGRAPH]', 'Furoate, Mometasone', 'Propel Contour', 'Propel mini', 'Childrens Nasonex', 'mometasone-furoate', 'NCGC00016950-01', 'Prestwick_924', 'Asmanex (TN)', 'CAS-83919-23-7', 'Elocon (TN)', 'Prestwick0_000572', 'Prestwick1_000572', 'Prestwick2_000572', 'Prestwick3_000572', 'SCHEMBL4568', 'BSPBio_000384', 'Mometasone 17-(2-furoate)', 'NASONEX 24HR ALLERGY', '[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate', 'MLS002153879', 'SPBio_002603', 'Mometasone furoate (JAN/USP)', 'BPBio1_000424', 'MOMETASONE FUROATE [MI]', 'MOMETASONE FUROATE [JAN]', 'MOMETASONE FUROATE [USAN]', 'WOFMFGQZHJDGCX-ZULDAHANSA-N', 'HMS1569D06', 'HMS2096D06', 'HMS2235I14', 'HMS3713D06', 'MOMETASONE FUROATE [VANDF]', '[(9R,10S,11S,13S,16R,17R)-9-Chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate', 'MOMETASONE FUROATE [WHO-DD]', 'Tox21_110705', 'AC-941', 'BDBM50148733', 'MFCD00866003', 'NSC746171', 's1987', 'Mometasone furoate, >=98% (HPLC)', 'AKOS015994732', 'Tox21_110705_1', 'CCG-220572', 'DB14512', 'KS-1275', 'MOMETASONE FUROATE [GREEN BOOK]', 'MOMETASONE FUROATE [ORANGE BOOK]', 'NCGC00179578-01', 'NCGC00179578-03', 'NCGC00179578-04', 'HY-13693', 'SMR001233233', 'M2354', 'NS00006918', 'C07817', 'D00690', 'A840685', 'EN300-19766989', 'Mometasone Furoate 100 microg/mL in Acetonitrile', 'SR-01000841209', 'Q-101380', 'Q1044248', 'SR-01000841209-2', 'BRD-K60640630-001-03-7', 'BRD-K60640630-001-11-0', 'Propel Mini Sinus Implant with Straight Delivery System', 'Mometasone furoate, European Pharmacopoeia (EP) Reference Standard', 'Mometasone furoate, United States Pharmacopeia (USP) Reference Standard', '11?,16?)-9,21-Dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl 2-furoate', 'Mometasone Furoate, Pharmaceutical Secondary Standard; Certified Reference Material', '(11.BETA.,16.ALPHA.)-9,21-DICHLORO-17-((2-FURANYLCARBONYL)OXY)-11-HYDROXY-16-METHYLPREGNA-1,4-DIENE-3,20-DIONE', '(11beta,16alpha)-9,21-dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate', '(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate', '[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate;Mometasone furoate', 'Pregna-1,20-dione, 9,21-dichloro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-, (11.beta.,16.alpha.)-', 'PREGNA-1,4-DIENE-3,20-DIONE, 9,21-DICHLORO-17-((2-FURANYLCARBONYL)OXY)-11-HYDROXY-16-METHYL-, (11.BETA.,16.ALPHA.)', 'Pregna-1,4-diene-3,20-dione, 9,21-dichloro-17-((2-furanylcarbonyl)oxy)-11-hydroxy-16-methyl-, (11beta,16alpha)-', 'mometasone furoate', 'Mometasone furoate', '83919-23-7']	520.141944	4.814490000000005	both	mcedrug	pluskal_fda_drugs_5005_G3_id
ZZVUWRFHKOJYTH-UHFFFAOYSA-N	ZZVUWRFHKOJYTH	CN(C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	diphenhydramine	['diphenhydramine', '58-73-1', 'Benadryl', 'Benzhydramine', '2-(Benzhydryloxy)-N,N-dimethylethanamine', 'Alledryl', 'Probedryl', 'Dihidral', 'Antistominum', 'Benzhydraminum', 'Benzhydroamina', 'Diphantine', 'Difenhydramin', 'Allergical', 'Baramine', 'Benachlor', 'Benadrin', 'Benodine', 'Benzantine', 'Benzhydril', 'Betramin', 'Debendrin', 'Dermistina', 'Dermodrin', 'Desentol', 'Diabenyl', 'Diabylen', 'Dibondrin', 'Difedryl', 'Drylistan', 'Histaxin', 'Hyadrine', 'Ibiodral', 'Medidryl', 'Mephadryl', 'Novamina', 'Syntedril', 'Amidryl', 'Antomin', 'Benapon', 'Benodin', 'Benylan', 'Dylamon', 'Nausen', 'Diphenylhydramine', 'Difenidramina', 'Bagodryl', 'Automin', 'Dabylen', 'Rigidyl', 'Dimedrol base', 'Antitussive', 'Difenhidramina', 'Diphenhydraminum', 'Benylin', 'Dimehydrinate', 'Allergina', 'Benzhydryl', 'O-Benzhydryldimethylaminoethanol', '2-(Benzhydryloxy)-N,N-dimethylethylamine', 'Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-', 'Restamin', 'Diphen', 'FAR 90X2', 'PM 255', '2-(Diphenylmethoxy)-N,N-dimethylethylamine', 'alpha-(2-Dimethylaminoethoxy)diphenylmethane', 'beta-Dimethylaminoethanol diphenylmethyl ether', 'N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine', '2-(diphenylmethoxy)-N,N-dimethylethanamine', 'beta-Dimethylaminoethylbenzhydrylether', 'Difenhidramina [INN-Spanish]', 'Diphenhydraminum [INN-Latin]', 'Diphenhdyra', 'N-(Benzhydryloksy-etylo)dwumetyloamina', 'CCRIS 1959', '[2-(diphenylmethoxy)ethyl]dimethylamine', '2-Diphenylmethoxy-N,N-dimethylethylamine', 'HSDB 3066', 'EINECS 200-396-7', 'UNII-8GTS82S83M', 'Ethylamine, N,N-dimethyl-2-(diphenylmethoxy)-', '2-diphenylmethoxy-N,N-demthylethanamine', 'beta-dimethylaminoethyl benzhydryl ether', 'BRN 1914136', '8GTS82S83M', 'CHEBI:4636', 'DTXSID4022949', 'beta-Dimethylamino-aethyl-benzhydryl-aether', 'N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE', 'Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-', 'CHEMBL657', '58-73-1 (free base)', '2-[(Phenyl-4-D)(phenyl)methoxy]-N,N-dimethylethanamine', 'ORPHENADRINE IMPURITY D', 'DTXCID802949', 'Benhydramin', 'S51', 'Diphenylhydramin', 'EC 200-396-7', 'Dimedrolum', 'Allergan', 'Benzantin', 'MFCD00274173', '2122800-18-2', 'NCGC00015335-07', 'Allergeval', 'Dibendrin', 'Dimedryl', 'Dryistan', 'Rigidil', 'Syntodril', 'Aleryl', 'Ben-allergin', 'Allergan B', 'Difenidramina [Italian]', '2PM', 'Difenhidramina (INN-Spanish)', 'Diphenhydraminum (INN-Latin)', 'DIPHENHYDRAMINE (MART.)', 'DIPHENHYDRAMINE [MART.]', 'Diphenhydramine [INN:BAN:JAN]', 'CAS-58-73-1', 'Restamin (TN)', 'N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine', 'Benadryl (hydrochloride)', 'NCGC00015335-09', 'CAS-147-24-0', 'N-(Benzhydryloksy-etylo)dwumetyloamina [Polish]', '2-benzhydryloxy-N,N-dimethylethanamine', 'beta-Dimethylamino-aethyl-benzhydryl-aether [German]', 'Difenhydramine', 'Diphenydramine', 'Dobacen', 'Allergan (Salt/Mix)', 'Eldadryl (Salt/Mix)', 'Histacyl (Salt/Mix)', 'Restamin (Salt/Mix)', '2-benzhydryloxy-N,N-dimethyl-ethanamine', 'Spectrum_000980', '2-benzhydryloxyethyl-N,N-dimethylammonium', 'Antitussive (Salt/Mix)', 'Prestwick0_000065', 'Prestwick1_000065', 'Prestwick2_000065', 'Prestwick3_000065', 'Spectrum2_000961', 'Spectrum3_000400', 'Spectrum4_000520', 'Spectrum5_000915', 'Lopac-D-3630', '2-[(diphenylmethyl)oxy]-N,N-dimethylethanamine', 'diacAfylline diphAnhydramine', 'DIPHENHDYRA [VANDF]', 'Cambridge id 6699980', 'SCHEMBL4064', 'thAobrate de diphAnhydramine', 'DIPHENHYDRAMINE [MI]', 'Lopac0_000377', 'Oprea1_254625', 'BSPBio_000249', 'BSPBio_002219', 'Dimethylamine benzhydryl ester', 'DIPHENHYDRAMINE [INN]', 'DIPHENHYDRAMINE [JAN]', 'KBioGR_001099', 'KBioSS_001460', 'MLS002222276', 'BIDD:GT0152', 'Diphenhydramine (JP17/INN)', 'DIPHENHYDRAMINE [HSDB]', 'DivK1c_000368', 'SPBio_000961', 'SPBio_002170', 'DIPHENHYDRAMINE [VANDF]', 'BPBio1_000275', 'GTPL1224', '2-(Benzhydryloxy)-N,N-dimethylethylamine, hydrochloride', 'DIPHENHYDRAMINE [WHO-DD]', 'KBio1_000368', 'KBio2_001460', 'KBio2_004028', 'KBio2_006596', 'KBio3_001439', 'D04AA32', 'N,N-Dimethyl-2-(diphenylmethoxy)-ethylamine hydrochloride', 'R06AA02', 'NINDS_000368', 'O-Benzhydryl(dimethylamino)ethanol', 'HMS2089E06', 'HMS2230L19', 'HMS3373E03', 'HY-B0303', 'Tox21_110127', 'BDBM50017674', 'MFCD31699960', 'NSC665800', 'AKOS003658554', 'Tox21_110127_1', '(2-Benzhydryloxy-ethyl)-dimethyl-amine', 'CCG-204472', 'DB01075', 'GS-3196', 'NSC-665800', 'SDCCGSBI-0050365.P005', 'IDI1_000368', 'NCGC00015335-01', 'NCGC00015335-02', 'NCGC00015335-03', 'NCGC00015335-04', 'NCGC00015335-05', 'NCGC00015335-06', 'NCGC00015335-08', 'NCGC00015335-10', 'NCGC00015335-11', 'NCGC00015335-12', 'NCGC00015335-13', 'NCGC00015335-14', 'NCGC00015335-17', 'NCGC00015335-28', 'NCGC00024414-03', 'NCGC00024414-04', 'NCGC00024414-06', 'AC-13704', 'NCI60_002916', 'NCI60_022782', 'S 51', 'SMR001307259', 'SY053190', 'SY246339', '2-(Benzohydryloxy)-N,N-dimethylethylamine', 'N,N-Dimethyl-2-diphenylmethyloxyethylamine', 'SBI-0050365.P004', '2-(Benzhydryloxy)-N,N-dimethylethanamine #', '.beta.-(Dimethylamino)ethyl benzhydryl ether', '.beta.-Dimethylamino-aethyl-benzhydryl-aether', 'AB00053460', 'CS-0013574', 'D4744', 'Ethylamine, 2-diphenylmethoxy-N,N-dimethyl-', 'FT-0625221', 'NS00010439', '2-[di(phenyl)methoxy]-N,N-dimethylethanamine', 'Benadryl; Benzhydramine; Alledryl; Probedryl;', '.alpha.-(2-Dimethylaminoethoxy)diphenylmethane', 'C06960', 'D00300', 'F19220', 'AB00053460-22', 'AB00053460-23', 'AB00053460_24', 'AB00053460_25', 'EN300-7422367', '.beta.-(Dimethylamino)ethanol diphenylmethyl ether', '2-(Benzhydryloxy)-N pound notN-dimethylethanamine', 'A831996', 'DIPHENHYDRAMINE; ANTISTOMINUM; BENZHYDRAMINE', 'Diphenylmethanol, (N,N-dimenthylaminoethyl) ether', 'L000227', 'Q413486', 'Q-201002', 'BRD-K47278471-003-05-7', 'BRD-K47278471-003-15-6', 'ORPHENADRINE CITRATE IMPURITY D [EP IMPURITY]', '110491-04-8', 'Dimenhydrinate', '523-87-5', 'diphenhydramine', 'Dimenhydrinate', '523-87-5']	255.162314	3.244780000000002	both	mcedrug	pluskal_fda_drugs_5005_G3_id
JRWZLRBJNMZMFE-UHFFFAOYSA-N	JRWZLRBJNMZMFE	CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1	CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1	dobutamine	['dobutamine', '34368-04-2', 'Dobutamina', 'racemic-Dobutamine', 'DL-dobutamine', 'Racemic dobutamine', 'Dobutaminum', 'rac-dobutamine', 'Compound 81929', 'Dobutaminum [INN-Latin]', 'Dobutamina [INN-Spanish]', '(+/-)-dobutamine', '4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol', 'COMPOUND-81929', 'CHEBI:4670', 'UNII-3S12J47372', '(+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol', 'CHEMBL926', '4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol', 'LY 81929', '3S12J47372', 'DTXSID3022958', 'Dobutamine [USAN:USP:INN:BAN]', '1,2-Benzenediol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-, (+-)-', 'Dobutamine [USAN]', 'NCGC00015321-04', 'Dobutaminum (INN-Latin)', 'Dobutamina (INN-Spanish)', '(+/-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol', '3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine', '4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol', 'DTXCID702958', 'DOBUTAMINE (USP IMPURITY)', 'DOBUTAMINE [USP IMPURITY]', 'Dobutamine (USAN:USP:INN:BAN)', '1,2-BENZENEDIOL, 4-(2-((3-(4-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)-', '1,2-BENZENEDIOL, 4-(2-((3-(4-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)-, (+/-)-', '4-(2-((3-(4-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)ETHYL)-1,2-BENZENEDIOL', 'CAS-34368-04-2', 'DOBUTAMINEHYDROCHLORIDE', 'Dobutamin', '4-(2-(4-(4-hydroxyphenyl)butan-2-ylamino)ethyl)benzene-1,2-diol', '3,4-dihydroxy-N-(3-(4-hydroxyphenyl)-1-methylpropyl)-beta-phenylethylamine', '4-(2-((4-(4-Hydroxyphenyl)butan-2-yl)amino)ethyl)benzene-1,2-diol', '4-(2-(3-(4-Hydroxy-phenyl)-1-methyl-propylamino)-ethyl)-benzene-1,2-diol', 'DOBUTAMINE [MI]', 'DOBUTAMINE [INN]', 'Dobutamine (USAN/INN)', 'Prestwick0_000352', 'Prestwick1_000352', 'Prestwick2_000352', 'Prestwick3_000352', 'DOBUTAMINE [VANDF]', 'DOBUTAMINE [WHO-DD]', 'Lopac0_000365', 'SCHEMBL21237', 'BSPBio_000443', 'GTPL535', 'cid_36811', 'SPBio_002364', 'BPBio1_000489', 'C01CA07', 'HMS2089K05', 'AMY40802', 'Tox21_110126', 'BDBM50325274', 'HY-15746A', '4-(2-{[3-(4-hydroxyphenyl)-1-methylpropyl]amino}ethyl)benzene-1,2-diol', 'AKOS025248013', 'Tox21_110126_1', 'CCG-204460', 'DB00841', 'SDCCGSBI-0050353.P002', 'NCGC00015321-03', 'NCGC00015321-05', 'NCGC00015321-06', 'NCGC00015321-07', 'NCGC00015321-08', 'NCGC00015321-09', 'NCGC00015321-11', 'NCGC00015321-18', 'NCGC00024629-02', 'NCGC00024629-03', 'VS-12236', 'CS-0013581', 'FT-0625556', 'NS00007916', 'C06967', 'D03879', 'EN300-18539446', 'L001157', 'Q422782', 'SR-01000075265-9', 'BRD-A78322124-003-03-3', '4-(2-([3-(4-Hydroxyphenyl)-1-methylpropyl]amino)ethyl)-1,2-benzenediol #', '4-[2-[[3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]benzene-1,2-diol', '(.+/-.)-4-[2-[[3-(p-Hydroxyphenyl)-1-methylpropyl]amino]ethyl]pyrocatechol', '1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, (.+/-.)-', '4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol(Dobutamine)', 'Dobutamine (hydrochloride)', '49745-95-1', 'dobutamine', 'Dobutamine (hydrochloride)', '49745-95-1']	301.167794	1.4601499999999998	both	mcedrug	pluskal_fda_drugs_5005_G3_id
KXMTXZACPVCDMH-UHFFFAOYSA-N	KXMTXZACPVCDMH	COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1CO	COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1CO	bicyclol	"['bicyclol', '118159-48-1', ""Methyl 5'-(hydroxymethyl)-7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5-carboxylate"", 'Bicyclol [WHO-DD]', 'SY801', '9734122TH2', ""4,4'-Bi-1,3-benzodioxole)-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester"", ""5'-(hydroxymethyl)-7,7'-dimethoxy-[4,4'-bi-1,3-benzodioxole]-5-carboxylic acid, methyl ester"", 'UNII-9734122TH2', 'SY 801', 'methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate', 'CHEMBL482035', 'SCHEMBL9600725', 'Bicyclol, >=98% (HPLC)', 'DTXSID30152026', 'BCP25554', 'HY-B0766', 's6453', 'AKOS016007877', ""6-methoxycarbonyl-6'-hydroxymethyl-2,3,2',3'-bis(methylenedioxy)-4,4'-dimethoxybiphenyl"", 'NCGC00408803-01', ""4,4'-bi-(1,3-benzodioxole)-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester"", 'AS-16866', 'F85022', 'J-003718', 'Q27271958', 'bicyclol', 'Bicyclol', '118159-48-1']"	390.095082	-1.1567999999999987	positive	mcedrug	pluskal_fda_drugs_5005_G3_id
MMOXZBCLCQITDF-UHFFFAOYSA-N	MMOXZBCLCQITDF	CCN(CC)C(=O)c1cccc(C)c1	CCN(CC)C(=O)c1cccc(C)c1	Diethyltoluamide	['Diethyltoluamide', 'DEET', '134-62-3', 'N,N-Diethyl-3-methylbenzamide', 'N,N-Diethyl-m-toluamide', 'Diethyl toluamide', 'Metadelphene', 'Delphene', 'Dieltamid', 'Flypel', '3-Methyl-N,N-diethylbenzamide', 'Benzamide, N,N-diethyl-3-methyl-', 'Detamide', 'Autan', 'm-Delphene', 'Repudin-Special', 'Repel', 'M-Det', 'Naugatuck DET', 'm-DETA', 'Repper-DET', 'm-Toluic acid diethylamide', 'Muscol', 'Diethyl-m-toluamide', 'N,N-Diethyl-meta-toluamide', 'Diethyltoluamidum', 'Repper DET', 'Amincene C-EM', 'Dietiltoluamida', 'Mgk diethyltoluamide', 'Amincene C 140', 'm-Toluamide, N,N-diethyl-', 'Bepper DET', 'DETA-20', 'DET (insect repellant)', 'ENT 22542', 'N,N-diethyl-3-methyl-benzamide', 'NSC 33840', 'Caswell No. 346', 'Oristar deet', 'ENT 20,218', 'CCRIS 6018', 'HSDB 1582', 'UNII-FB0C1XZV4Y', 'FB0C1XZV4Y', 'AI 3-22542', 'EINECS 205-149-7', 'NSC-33840', 'Off!', 'EPA Pesticide Chemical Code 080301', 'Diethyltoluamidum [INN-Latin]', 'Dietiltoluamida [INN-Spanish]', 'BRN 2046711', 'CHEBI:7071', 'N,n-diethyl 3-methyl benzamide', 'Deet n,n-diethyl-meta-toluamide', 'DTXSID2021995', 'Off', 'ENT-20218', 'ENT-22542', 'MFCD00009046', 'DEET;N,N-Diethyl-m-toluamide', 'DTXCID601995', 'DEET 10 microg/mL in Methanol', 'Diethyltoluamide [USP:INN:BAN]', 'DEET 100 microg/mL in Methanol', 'NCGC00091219-02', 'N,N-Diethyl-3-Methyl-d3-benzaMide--d4', 'A.I. 3-22542', 'Diethyltoluamidum (INN-Latin)', 'Dietiltoluamida (INN-Spanish)', 'DIETHYLTOLUAMIDE (MART.)', 'DIETHYLTOLUAMIDE [MART.]', 'DIETHYLTOLUAMIDE (USP-RS)', 'Diethyltoluamide (USP:INN:BAN)', 'DIETHYLTOLUAMIDE [USP-RS]', 'DIETHYLTOLUAMIDE (USP MONOGRAPH)', 'DIETHYLTOLUAMIDE [USP MONOGRAPH]', 'CAS-134-62-3', 'SMR000777931', 'N,N Diethyltoluamide', 'N,N-Diethyl-m-toluamide, analytical standard', 'N,N Diethyl m toluamide', 'N,N Diethyl 3 methylbenzamide', 'DE3', 'Spectrum_001989', '3n7h', '(N,N-diethyltoluamide)', 'm-Toluamide,N-diethyl-', 'MOSQUITO BUG OFF', 'n,n-diethyl m-toluamide', 'n-diethyl-meta-toluamide', 'DEET-(diethyl-d10)', 'Spectrum2_001072', 'Spectrum4_000439', 'Spectrum5_002076', 'Diethyltoluamidum (Latin)', 'N,N-Diethyl-meta-toluamide and other isomers', 'DEET, analytical standard', 'DEET [MI]', 'Diethyltoluamide (USP/INN)', 'Pesticide Code: 080301', 'SCHEMBL29976', 'KBioGR_000798', 'KBioSS_002555', 'n,n-diethyl-m-methylbenzamide', 'MLS001333179', 'MLS001333180', 'MLS002207091', 'MLS002415750', 'DIETHYLTOLUAMIDE [INN]', 'DivK1c_000157', 'SPECTRUM1601020', 'SPBio_001084', 'Benzamide,N-diethyl-3-methyl-', 'DEET-DI ETHYL TOLUAMIDE', 'DIETHYLTOLUAMIDE [HSDB]', 'CHEMBL1453317', 'DIETHYL TOLUAMIDE [INCI]', 'N,N-DIETHYL-M-TOLYLAMIDE', 'HMS500H19', 'KBio1_000157', 'KBio2_002546', 'KBio2_005114', 'KBio2_007682', 'DIETHYLTOLUAMIDE [WHO-DD]', 'DIETHYLTOLUAMIDE [WHO-IP]', 'P03BX01', 'NINDS_000157', 'WLN: 2N2 & VR C1', 'DTXSID001014729', 'HMS2094E11', 'HMS2231H11', 'HMS3372F07', 'Pharmakon1600-01601020', 'HY-B0978', 'NSC33840', 'INSECT REPELLENT INSECT BLOCK', 'Tox21_111103', 'Tox21_201980', 'Tox21_300917', 'ENT 20218', 'NSC759564', 's4521', 'AKOS003852835', 'N,N-Diethyl-3-methylbenzamide, 97%', 'N,N-Diethyl-3-methylbenzamide, DEET', 'Tox21_111103_1', 'CCG-213639', 'CS-4468', 'DB11282', 'ENT 22,542', 'NSC-759564', 'DIETHYLTOLUAMIDUM [WHO-IP LATIN]', 'IDI1_000157', 'NCGC00091219-01', 'NCGC00091219-03', 'NCGC00091219-04', 'NCGC00091219-05', 'NCGC00091219-06', 'NCGC00091219-08', 'NCGC00254820-01', 'NCGC00259529-01', 'AC-11315', 'DEET, PESTANAL(R), analytical standard', 'DS-13831', 'SY048762', 'SBI-0051886.P002', 'D0097', 'NS00000221', 'EN300-15589', 'D02379', 'AB00052406_06', 'DEET N,N-DIETHYL-META-TOLUAMIDE [VANDF]', 'Q408389', 'SR-05000001887', 'Q-200984', 'SR-05000001887-1', 'BRD-K94080537-001-05-5', 'Z31723661', 'Diethyltoluamide, United States Pharmacopeia (USP) Reference Standard', 'Diethyltoluamide', 'Diethyltoluamide', '134-62-3']	191.131014	2.3676000000000004	positive	mcedrug	pluskal_fda_drugs_5005_G3_id
CZFFBEXEKNGXKS-UHFFFAOYSA-N	CZFFBEXEKNGXKS	Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1	Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1	Raltegravir	['Raltegravir', '518048-05-0', 'Isentress', 'MK-0518', 'Raltegravir (MK-0518)', 'MK0518', 'raltegravirum', 'Raltegravir (INN)', 'UNII-22VKV8053U', 'MK 0518', 'DTXSID2048660', 'N-(2-(4-((4-fluorobenzyl)carbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'HSDB 8124', '22VKV8053U', 'N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'DTXCID5028586', 'CHEBI:82960', '518048-05-0 (free)', '4-Pyrimidinecarboxamide, N-((4-fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-', 'N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'NCGC00184997-01', 'RALTEGRAVIR [INN]', 'RALTEGRAVIR (MART.)', 'RALTEGRAVIR [MART.]', 'Isentress(TM)', 'N-(4-FLUOROBENZYL)-5-HYDROXY-1-METHYL-2-(1-METHYL-1-(((5-METHYL-1,3,4-OXADIAZOL-2-YL)CARBONYL)AMINO)ETHYL)-6-OXO-1,6-DIHYDROPYRIMIDINE-4-CARBOXAMIDE', 'N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'CAS-518048-05-0', 'Raltegravir [USAN:INN]', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'RLT', 'Raltegravir- Bio-X', 'RALTEGRAVIR [MI]', 'N-[1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'Raltegravir; MK-0518', 'K-0518', 'RALTEGRAVIR [VANDF]', 'hydropyrimidine-4-carboxamide', 'SCHEMBL51817', 'RALTEGRAVIR [WHO-DD]', 'MLS006011985', 'SCHEMBL996804', 'RALTEGRAVIR [EMA EPAR]', 'CHEMBL254316', 'SCHEMBL2112870', 'BDBM25351', 'GTPL11571', 'J05AX08', 'CZFFBEXEKNGXKS-UHFFFAOYSA-N', 'BCPP000093', 'HMS3655B09', 'BCP01394', 'EX-A2147', 'Tox21_113019', 'MFCD10698872', 'NSC762522', 's2005', 'AKOS015902444', 'AKOS025149884', 'AKOS032960305', 'Tox21_113019_1', 'AC-5261', 'CCG-269170', 'DB06817', 'NSC-762522', 'PB13312', 'SB20935', 'NCGC00274066-01', 'NCGC00274066-05', 'AS-16992', 'BR164312', 'HY-10353', 'SMR003601806', 'FT-0649660', 'NS00015450', 'SW220138-1', 'A25486', 'D06676', 'EN300-120882', 'yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'AB01566833_01', 'A828788', 'Q421552', 'BRD-K05658747-237-01-1', '[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-', 'N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-', 'Z1532717445', '(Z)-N-(2-(4-(((4-Fluorophenyl)(methyl)amino)(hydroxy)methylene)-1-methyl-5,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'MK-0518;N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxamide Potassium Salt', 'N-(2-(4-(4-fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1, 6-dihydropyrimidin-2-yl)propan-2-yl) -5-methyl-1,3,4-oxadiazole-2- carboxamide', 'N-(2-(4-(4-FLUOROBENZYLCARBAMOYL)-5-HYDROXY-1-METHYL-6-OXO-1,6- DIHYDROPYRIMIDIN-2-YL)PROPAN-2-YL)-5-METHYL-1,3,4-OXADIAZOLE-2-CARBOXAMIDE', 'N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-OH-1-Me-6-oxo-pyrimidin-2-yl)propan-2-yl)-5-Me-1,3,4-oxadiazole-2-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di', 'N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'Raltegravir potassium', '871038-72-1', 'Raltegravir Potassium Salt', 'MK0518 POTASSIUM', 'MK-0518 POTASSIUM', 'Raltegravir monopotassium salt', 'Isentress hd', 'potassium 4-((4-fluorobenzyl)carbamoyl)-1-methyl-2-(2-(5-methyl-1,3,4-oxadiazole-2-carboxamido)propan-2-yl)-6-oxo-1,6-dihydropyrimidin-5-olate', 'Raltegravir (potassium salt)', 'Raltegravir (potassium)', 'UNII-43Y000U234', 'Raltegravir ( K salt) API', '43Y000U234', '871038-72-1 (potassium)', 'DUTREBIS COMPONENT RALTEGRAVIR POTASSIUM', 'RALTEGRAVIR POTASSIUM COMPONENT OF DUTREBIS', 'potassium 4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-olate', 'RALTEGRAVIR POTASSIUM (MART.)', 'RALTEGRAVIR POTASSIUM [MART.]', 'RALTEGRAVIR POTASSIUM (USP-RS)', 'RALTEGRAVIR POTASSIUM [USP-RS]', '4-Pyrimidinecarboxamide, N-((4-fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-, monopotassium salt', 'RALTEGRAVIR POTASSIUM (EP MONOGRAPH)', 'RALTEGRAVIR POTASSIUM [EP MONOGRAPH]', 'RALTEGRAVIR POTASSIUM (USP MONOGRAPH)', 'RALTEGRAVIR POTASSIUM [USP MONOGRAPH]', 'Raltegravir potassium [USAN]', 'Isentress (TN)', 'Raltegravir potassium [USAN:JAN]', 'Potassium 4-((4-fluorobenzyl)carbamoyl)-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-1,6-dihydropyrimidin-5-olate', 'Potassium 4-[(4-fluorobenzyl)carbamoyl]-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-1,6-dihydropyrimidin-5-olate', 'Potassium, Raltegravir', 'MK 0518 potassium salt', 'Raltegravir potassium- Bio-X', 'CHEMBL518520', 'SCHEMBL15939218', 'AMY3328', 'IFUKBHBISRAZTF-UHFFFAOYSA-M', 'BCPP000092', 'DTXSID501007339', 'Raltegravir potassium (JAN/USAN)', 'RALTEGRAVIR POTASSIUM [JAN]', 'BCP01757', 'BDBM50480673', 'HY-10353A', 'MFCD12031642', 'MK-518', 'AKOS015896594', 'RALTEGRAVIR POTASSIUM [WHO-DD]', 'AC-2062', 'CCG-269568', 'CS-3263', 'AS-19171', 'BR164314', 'N-((4-Fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-4-pyrimidinecarboxamide monopotassium salt', 'potassium;4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-olate', 'RALTEGRAVIR MONOPOTASSIUM SALT [MI]', 'RALTEGRAVIR POTASSIUM [ORANGE BOOK]', 'D07133', 'AB01274746-01', 'Q-201657', 'Q27258678', 'Potassium 4-[{[(4-fluorophenyl)methyl]imino}(hydroxy)methyl]-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-olate', 'Raltegravir', 'Raltegravir (potassium)', '871038-72-1']	444.155746	1.0754499999999994	both	mcedrug	pluskal_fda_drugs_5005_G3_id
LPLVUJXQOOQHMX-QWBHMCJMSA-N	LPLVUJXQOOQHMX	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Glycyrrhizic acid	['Glycyrrhizic acid', 'glycyrrhizin', '1405-86-3', 'Glycyrrhizinic acid', 'Glycyron', 'Glycyrrhetinic acid glycoside', 'potenlini', 'Glizigen', 'glycyrrhizate', 'glyzyrrhizin', '18-beta-Glycyrrhizic acid', 'beta-Glycyrrhizin', '18beta-Glycyrrhizic acid', 'Glycyrrizin', 'Rizinsan K2 A2 (free acid)', 'HSDB 496', 'CHEBI:15939', 'EINECS 215-785-7', 'Glycyrrhizin [JAN]', 'Liquorice', '.beta.-glycyrrhizin', 'NSC 167409', 'NSC 234419', 'NSC-167409', 'NSC-234419', 'UNII-6FO62043WK', 'BRN 0077922', 'CCRIS 8444', 'DTXSID8047006', '6FO62043WK', '18.beta.-glycyrrhizic acid', 'Glycyrrhizinate', 'CHEMBL441687', 'NSC 2800', 'DTXCID6027006', '4-18-00-05156 (Beilstein Handbook Reference)', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20beta-Carboxy-11-oxo-30-norolean-12-en-3beta-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuron osyl-', 'GLYCYRRHIZIN (II)', 'GLYCYRRHIZIN [II]', 'Glycyrrhitin', 'Dermacrin', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', 'GLYCYRRHIZIC ACID (MART.)', 'GLYCYRRHIZIC ACID [MART.]', 'GLYCYRRHIZIC ACID (USP-RS)', 'GLYCYRRHIZIC ACID [USP-RS]', 'NSC167409', 'Glycyram', 'Neo-Umor', 'Acid, Glycyrrhizic', '(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid', 'CAS-1405-86-3', 'Acid, Glycyrrhizinic', '132215-36-2', 'MFCD00065194', 'NSC234419', 'NCGC00183128-01', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', 'ammonium-glycyrrhizinate', 'Glycyrrhizic acid, 2K', 'beta-Glycyrrhizinic acid', 'GLYCYRRHIZIN [HSDB]', 'SCHEMBL17684', 'alpha-D-glucopyranosiduronic acid, (3 beta,20 beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'BIDD:ER0363', 'GLYCYRRHIZIC ACID [MI]', 'GTPL4688', 'GLYCYRRHIZIC ACID [INCI]', 'Glycyrrhizin (Glycyrrhizic Acid)', 'GLYCYRRHIZIC ACID [WHO-DD]', 'HY-N0184', 'Tox21_111520', 'Tox21_113426', 'Tox21_303493', 'BDBM50185127', 'HMDB:0029843', 's2302', 'AKOS015893086', 'AKOS015969345', 'CCG-270511', 'CS-7695', 'DB13751', 'GM-1292', 'NCGC00257455-01', 'NCGC00386162-01', 'NCGC00386162-02', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '1ST40365', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-', 'AS-13001', 'E958', 'G0150', 'NS00008393', 'AB01566834_01', 'EN300-25023649', 'Q418705', 'Q-201172', 'BRD-K83486494-318-01-5', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE)', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE) [DSC]', 'Glycyrrhizic acid, United States Pharmacopeia (USP) Reference Standard', 'Glycyrrhizic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylicacid', '(3.beta.,20.beta.)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-.beta.-1- 7-glucopyranuronosyl-.alpha.-D-glucopyranosiduronic acid', '(3.BETA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-.ALPHA.-D-GLUCOPYRANOSIDURONIC ACID', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20BETA-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3BETA-YL-2-O-BE TA-D-GLUCOPYRANURONOSYL-ALPHA-D-GLUCOPYRANOSIDURONIC ACID', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-', 'Glycyrrhizic acid', 'Glycyrrhizic acid', '1405-86-3']	822.403786	2.245600000000003	both	mcedrug	pluskal_fda_drugs_5005_G4_id
LZPZPHGJDAGEJZ-AKAIJSEGSA-N	LZPZPHGJDAGEJZ	CNC(=O)c1cn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)nc1	CNC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)nc1	Regadenoson	['Regadenoson', '313348-27-5', 'Lexiscan', 'Rapiscan', 'CVT-3146', 'Regadenoson anhydrous', '2-[4-[(Methylamino)carbonyl]-1H-pyrazol-1-yl]adenosine', '7AXV542LZ4', 'CHEMBL317052', 'DTXSID4057712', '1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide', 'Adenosine, 2-[4-[(methylamino)carbonyl]-1H-pyrazol-1-yl]-', 'Regadenoson monohydrate', 'Lexiscan (TN)', '1-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboxamide', 'CVT 3146', 'Regadenoson [USAN:INN]', 'UNII-7AXV542LZ4', 'Adenosine, 2-(4-((methylamino)carbonyl)-1H-pyrazol-1-yl)-', 'REGADENOSON [MI]', 'REGADENOSON [INN]', 'Regadenoson (USAN/INN)', 'Regadenoson; CVT-3146', 'REGADENOSON [MART.]', 'SCHEMBL678893', 'GTPL5596', 'DTXCID5031501', 'CHEBI:135613', 'LZPZPHGJDAGEJZ-AKAIJSEGSA-N', 'HMS3886O21', 'AMY27715', 'EX-A2148', 'HY-A0168', 'Tox21_113668', 'BDBM50119132', 's5358', 'AKOS026750593', 'CCG-268525', 'CS-5612', 'DB06213', '1-(6-Amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide', 'NCGC00249892-01', '(1-(9-(3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-6-aminopurin-2-yl)pyrazol-4-yl)-N-methylcarboxamide', 'AC-35838', 'AS-56292', 'BP-58629', 'CAS-313348-27-5', 'D05711', 'EN300-19633972', 'J-018384', 'Q7307897', '(1-{9-[(4s,2r,3r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazol-4-yl)-n-methylcarboxamide', '1-[6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-yl]-1H-pyrazole-4-carboxylic acid methylamide', '6-Amino-2-[4-(methylcarbamoyl)-1H-pyrazol-1-yl]purine-9-yl-beta-D-ribofuranoside;1-(6-amino-9-((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yloxy)-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide', 'Regadenoson', 'Regadenoson', '313348-27-5']	390.140016	-3.4884499999999985	both	mcedrug	pluskal_fda_drugs_5005_G4_id
IKBKZGMPCYNSLU-RGVLZGJSSA-N	IKBKZGMPCYNSLU	CCCCCN=C(N)NN=Cc1c[nH]c2c1cc(OC)cc2	CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2	Tegaserod	"['Tegaserod', '145158-71-0', 'Zelnorm', 'Zelmac', 'tegaserodum', 'HTF 919', 'CHEBI:51043', '2-((5-Methoxy-1H-indol-3-yl)methylene)-N-pentylhydrazinecarboximidamide', 'CHEMBL76370', 'DTXCID4025955', 'DTXSID6045955', '1-(((5-Methoxyindol-3-yl)methylene)amino)-3-pentylguanidine', 'NCGC00095192-01', '458VC51857', 'SDZ-HTF-919', 'UNII-458VC51857', 'MLS001401406', 'Hydrazinecarboximidamide, 2-((5-methoxy-1H-indol-3-yl)methylene)-N-pentyl-', '2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide', 'HYDRAZINECARBOXIMIDAMIDE, 2-((5-METHOXY-1H-INDOL-3-YL)METHYLENE)-N-PENTYL-, (2E)-', 'CAS-145158-71-0', 'Tegaserod (USAN/INN)', 'SMR000471618', '1-[[(5-Methoxyindol-3-yl)methylene]amino]-3-pentylguanidine', '2-((5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene)-N-pentylhydrazinecarboximidamide', 'TEGASEROD [INN]', 'TEGASEROD [MI]', 'TEGASEROD [USAN]', 'Spectrum5_001691', 'TEGASEROD [VANDF]', 'TEGASEROD [WHO-DD]', 'SCHEMBL16464', 'BSPBio_002344', 'BSPBio_003270', 'TEGASEROD [EMA EPAR]', 'SPECTRUM1505823', 'HTF919', 'SCHEMBL8194377', 'SCHEMBL8229619', '1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine', ""N'-[(E)-[(5-methoxy-1H-indol-3-yl)methylidene]amino]-N-pentylguanidine"", 'SCHEMBL15654154', 'SCHEMBL25238967', 'BDBM79022', 'CHEBI:94540', 'cid_6918369', 'A06AX06', '(E)-2-((5-methoxy-1H-indol-3-yl)methylene)-N-pentylhydrazine-1-carboximidamide', 'HMS1922J08', 'Tox21_111481', 'BDBM50240618', 'AKOS015913793', 'Tox21_111481_1', 'AC-4564', 'AM84414', 'DB01079', 'NCGC00095192-02', 'NCGC00095192-03', 'NCGC00095192-04', 'NCGC00095192-05', 'NCGC00095192-08', 'NCGC00095192-11', 'HY-14153', 'LS-14526', 'CS-0003233', 'D06056', 'EN300-117255', 'AB01209613-01', 'AB01209613-03', 'AB01563050_01', 'A909403', 'J-008063', 'BRD-K88743730-001-01-0', 'Z1501480423', ""N'-{[(5-methoxy-1H-indol-3-yl)methylidene]amino}-N-pentylguanidine"", '(2E)-2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide', '(Z)-2-butenedioic acid;1-[[(Z)-(5-methoxy-3-indolylidene)methyl]amino]-2-pentylguanidine', '(Z)-but-2-enedioic acid;1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentylguanidine', '2-amyl-1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]guanidine;maleic acid', '(Z)-but-2-enedioic acid;1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentyl-guanidine', '1044642-88-7', 'Tegaserod (maleate)', '189188-57-6', 'Tegaserod', 'Tegaserod (maleate)', '189188-57-6']"	301.19026	1.65936	both	mcedrug	pluskal_fda_drugs_5005_G4_id
CZFFBEXEKNGXKS-UHFFFAOYSA-N	CZFFBEXEKNGXKS	Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1	Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1	Raltegravir	['Raltegravir', '518048-05-0', 'Isentress', 'MK-0518', 'Raltegravir (MK-0518)', 'MK0518', 'raltegravirum', 'Raltegravir (INN)', 'UNII-22VKV8053U', 'MK 0518', 'DTXSID2048660', 'N-(2-(4-((4-fluorobenzyl)carbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'HSDB 8124', '22VKV8053U', 'N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'DTXCID5028586', 'CHEBI:82960', '518048-05-0 (free)', '4-Pyrimidinecarboxamide, N-((4-fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-', 'N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'NCGC00184997-01', 'RALTEGRAVIR [INN]', 'RALTEGRAVIR (MART.)', 'RALTEGRAVIR [MART.]', 'Isentress(TM)', 'N-(4-FLUOROBENZYL)-5-HYDROXY-1-METHYL-2-(1-METHYL-1-(((5-METHYL-1,3,4-OXADIAZOL-2-YL)CARBONYL)AMINO)ETHYL)-6-OXO-1,6-DIHYDROPYRIMIDINE-4-CARBOXAMIDE', 'N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'CAS-518048-05-0', 'Raltegravir [USAN:INN]', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'RLT', 'Raltegravir- Bio-X', 'RALTEGRAVIR [MI]', 'N-[1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'Raltegravir; MK-0518', 'K-0518', 'RALTEGRAVIR [VANDF]', 'hydropyrimidine-4-carboxamide', 'SCHEMBL51817', 'RALTEGRAVIR [WHO-DD]', 'MLS006011985', 'SCHEMBL996804', 'RALTEGRAVIR [EMA EPAR]', 'CHEMBL254316', 'SCHEMBL2112870', 'BDBM25351', 'GTPL11571', 'J05AX08', 'CZFFBEXEKNGXKS-UHFFFAOYSA-N', 'BCPP000093', 'HMS3655B09', 'BCP01394', 'EX-A2147', 'Tox21_113019', 'MFCD10698872', 'NSC762522', 's2005', 'AKOS015902444', 'AKOS025149884', 'AKOS032960305', 'Tox21_113019_1', 'AC-5261', 'CCG-269170', 'DB06817', 'NSC-762522', 'PB13312', 'SB20935', 'NCGC00274066-01', 'NCGC00274066-05', 'AS-16992', 'BR164312', 'HY-10353', 'SMR003601806', 'FT-0649660', 'NS00015450', 'SW220138-1', 'A25486', 'D06676', 'EN300-120882', 'yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'AB01566833_01', 'A828788', 'Q421552', 'BRD-K05658747-237-01-1', '[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-', 'N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-', 'Z1532717445', '(Z)-N-(2-(4-(((4-Fluorophenyl)(methyl)amino)(hydroxy)methylene)-1-methyl-5,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'MK-0518;N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxamide Potassium Salt', 'N-(2-(4-(4-fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1, 6-dihydropyrimidin-2-yl)propan-2-yl) -5-methyl-1,3,4-oxadiazole-2- carboxamide', 'N-(2-(4-(4-FLUOROBENZYLCARBAMOYL)-5-HYDROXY-1-METHYL-6-OXO-1,6- DIHYDROPYRIMIDIN-2-YL)PROPAN-2-YL)-5-METHYL-1,3,4-OXADIAZOLE-2-CARBOXAMIDE', 'N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-OH-1-Me-6-oxo-pyrimidin-2-yl)propan-2-yl)-5-Me-1,3,4-oxadiazole-2-carboxamide', 'N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di', 'N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide', 'Raltegravir', 'Raltegravir', '518048-05-0']	444.155746	1.0754499999999994	both	mcedrug	pluskal_fda_drugs_5005_G4_id
YNNUSGIPVFPVBX-NHCUHLMSSA-N	YNNUSGIPVFPVBX	CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1	CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1	clemastine	['clemastine', '15686-51-8', 'Meclastin', 'Mecloprodin', 'Clemastina', 'HS-592', 'Clemastinum [INN-Latin]', 'Clemastina [INN-Spanish]', 'Clemastinum', 'HS 592', 'Clemastin', '(+)-(2R)-2-(2-(((R)-p-Chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine', 'UNII-95QN29S1ID', '95QN29S1ID', 'CHEBI:3738', 'Pyrrolidine, 2-(2-(1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methyl-, (R-(R*,R*))-', 'NSC-756685', '2-(2-(4-Chlor-alpha-methylbenzhydryloxy)ethyl)-1-methylpyrrolidin', 'CHEMBL1626', '(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine', 'DTXSID2022832', '(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine', '(+)-(2R)-2-[2-[[(R)-p-Chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine', 'NSC 756685', 'Clemastinum (INN-Latin)', 'Clemastina (INN-Spanish)', 'MLS002154260', '(R)-2-(2-((R)-1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine', 'PYRROLIDINE, 2-(2-(1-(4-CHLOROPHENYL)-1-PHENYLETHOXY)ETHYL)-1-METHYL-, (R-(R*,R*))', 'CLEMASTINE [USAN]', 'Tavist (*Fumarate*)', 'NCGC00016710-01', 'SMR001233520', 'CAS-14976-57-9', 'Clemastine [USAN:INN:BAN]', '(2R)-2-(2-((1R)-1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine', '(R)-2-[2-[(R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine', 'HS592', '63813-90-1', 'Tocris-1453', 'CLEMASTINE [INN]', 'Prestwick0_000306', 'Prestwick1_000306', 'Prestwick2_000306', 'Prestwick3_000306', 'Spectrum2_000689', 'Spectrum3_000353', 'Spectrum4_000955', 'Spectrum5_001520', 'Lopac-C-8903', 'CLEMASTINE [VANDF]', 'SCHEMBL4178', 'CLEMASTINE [WHO-DD]', 'BSPBio_000272', 'BSPBio_002045', 'KBioGR_001570', 'BIDD:GT0391', 'DivK1c_000285', 'SPBio_000817', 'SPBio_002491', 'BPBio1_000300', 'DTXCID502832', 'GTPL6063', 'BDBM94606', 'KBio1_000285', 'KBio3_001265', 'D04AA14', 'R06AA04', 'cid_45479735', 'NINDS_000285', 'HMS2089I22', 'KUC112480N', 'HY-B0298', 'BDBM50253157', 'DL-247', '2(R)-[2-[(1R)-(4-Chlorophenyl)-1-phenyl-ethoxy]ethyl-1-methylpyrrolidine', 'AKOS040744480', 'DB00283', '(2R)-2-(2-{[(1R)-1-(4-chlorophenyl)-1-phenylethyl]oxy}ethyl)-1-methylpyrrolidine', 'IDI1_000285', 'NCGC00015281-01', 'NCGC00016710-02', 'NCGC00025168-01', 'KSC-315-033-', 'TS-08087', 'SBI-0052796.P003', 'CS-0009288', 'NS00126977', 'EN300-708799', 'AB00053766-06', 'AB00053766-07', 'AB00053766_08', 'AB00053766_09', 'Q418145', 'BRD-K30240666-051-05-0', 'BRD-K30240666-051-08-4', '(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine', '(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine;fumarate', 'Pyrrolidine,2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-,(r*,r*)-(+-)-', '(+)-(2R)-2-(-(((R)-P-CHLORO-.ALPHA.-METHYL-.ALPHA.-PHENYLBENZYL)OXY)ETHYL)-1-METHYLPYRROLIDINE', '(+)-(2R)-2-(-(((R)-P-CHLORO-alpha-METHYL-alpha-PHENYLBENZYL)OXY)ETHYL)-1-METHYLPYRROLIDINE', '(E)-2-butenedioate;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine', '(E)-but-2-enedioate;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine', '(E)-but-2-enedioate;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine', 'Clemastine (fumarate)', '14976-57-9', 'clemastine', 'Clemastine (fumarate)', '14976-57-9']	343.170292	4.994980000000004	positive	mcedrug	pluskal_fda_drugs_5005_G4_id
MJUVRTYWUMPBTR-MRXNPFEDSA-N	MJUVRTYWUMPBTR	CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1CC(O)CO	CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO	Tezacaftor	['Tezacaftor', '1152311-62-0', 'VX-661', 'Tezacaftor [USAN]', 'Tezacaftor (VX-661)', '(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide', 'VX 661', 'VX661', 'UNII-8RW88Y506K', '8RW88Y506K', 'Cyclopropanecarboxamide, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl)-', 'cyclopropanecarboxamide, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-n-[1-[(2r)-2,3-dihydroxypropyl]-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1h-indol-5-yl]-', '1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl)cyclopropanecarboxamide', '1-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)-N-{1-[(2R)-2,3-DIHYDROXYPROPYL]-6-FLUORO-2-(1-HYDROXY-2-METHYLPROPAN-2-YL)INDOL-5-YL}CYCLOPROPANE-1-CARBOXAMIDE', 'C26H27F3N2O6', '1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide', 'CV6', 'TEZACAFTOR [MI]', 'TEZACAFTOR [INN]', 'Tezacaftor (USAN/INN)', 'TEZACAFTOR [WHO-DD]', 'SCHEMBL322362', 'CHEMBL3544914', 'SCHEMBL10034144', 'TEZACAFTOR [ORANGE BOOK]', 'GTPL10199', 'DTXSID40673070', 'BDBM281054', 'SYMKEVI COMPONENT TEZACAFTOR', 'BCP07173', 'EX-A1759', 'TRIKAFTA COMPONENT TEZACAFTOR', 'MFCD23106064', 's7059', 'US10022352, Compound 315', 'AKOS025290350', 'CCG-269854', 'CS-1078', 'DB11712', 'TEZACAFTOR COMPONENT OF TRIKAFTA', 'AC-32773', 'AS-35211', 'HY-15448', 'example 315 [US20090131492A1]', 'NS00072907', 'SW219937-1', 'D11041', 'EN300-7398484', 'A857959', 'Q27270940', '(R)-1 (2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide', '(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropane-1-carboxamide', '1-(2,2-difluoro-1,3-benzodioxol-5-yl)-~{N}-[1-[(2~{R})-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide', '1-(2,2-difluoro-1,3-dioxaindan-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide', '1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide', 'VX661; VX 661; Tezacaftor;(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide', 'Tezacaftor', 'Tezacaftor', '1152311-62-0']	520.182121	1.5520299999999998	both	mcedrug	pluskal_fda_drugs_5005_G4_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Diethylcarbamazine (citrate)', '1642-54-2', 'citric acid', 'Diethylcarbamazine (citrate)', '1642-54-2']	192.027003	-1.2484999999999995	negative	mcedrug	pluskal_fda_drugs_5005_G4_id
UFLGIAIHIAPJJC-UHFFFAOYSA-N	UFLGIAIHIAPJJC	CN(C)CCN(Cc1ccccc1)c1ccccn1	CN(C)CCN(Cc1ccccc1)c1ccccn1	tripelennamine	"['tripelennamine', 'Pyribenzamine', 'Pyrinamine base', 'Tripelennamin', '91-81-6', 'Benzoxale', 'Piribenzil', 'Resistamine', 'Cizaron', 'Tonaril', 'Tripelenamine', 'Tripelennamina', 'Pyribenzamin', 'Ts and Blues', 'Tripelannamine', 'Tripelenamina', 'Tripelennaminum', 'Vetibenzamina', 'Tripelennamine [INN]', ""1,2-Ethanediamine, N,N-dimethyl-N'-(phenylmethyl)-N'-2-pyridinyl-"", 'NCI-C60662', 'Tripelenamina [INN-Spanish]', 'Tripelennaminum [INN-Latin]', 'Pyristine (piristina)', '2-(Benzyl(2-dimethylaminoethyl)amino)pyridine', ""N,N-Dimethyl-N'-benzyl-N'-(2-pyridyl)ethylenediamine"", 'NSC 118946', ""N-Benzyl-N-(2-pyridyl)-N',N'-dimethyl ethylenediamine"", 'HSDB 5191', '2-(N-Benzyl-N-(2-dimethylaminoethyl)amino)pyridine', ""N-Benzyl-N',N'-dimethyl-N-2-pyridylethylenediamine"", 'UNII-3C5ORO99TY', 'beta-Dimethylaminoethyl-2-pyridylbenzylamine', 'beta-Dimethylaminoethyl-2-pyridylaminotoluene', 'EINECS 202-100-1', '3C5ORO99TY', ""N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", 'NSC-118946', 'BRN 0227074', ""N,N-Dimethyl-N'-(phenylmethyl)-N'-2-pyridinyl-1,2-ethanediamine"", 'Tripelennamine (INN)', 'N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine', '2750 R.P.', ""N-Benzyl-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine"", 'Benzyl-(alpha-pyridyl)-dimethylaethylendiamin', '2-[Benzyl(2-dimethylaminoethyl)amino]pyridine', ""Ethylenediamine, N-benzyl-N',N'-dimethyl-N-(2-pyridyl)-"", ""N,N-Dimethyl-N'-benzyl-N'-(alpha-pyridyl)ethylenediamine"", 'Pyridine, 2-(benzyl(2-(dimethylamino)ethyl)amino)-', 'CHEBI:9741', 'DTXSID8023717', 'Benzyl-.alpha.-pyridyl-dimethyl-aethylendiamin', '.beta.-Dimethylaminoethyl-2-pyridylaminotoluene', '5-22-08-00378 (Beilstein Handbook Reference)', 'Pyridbenzamine', 'Tripellenamine', 'Triplennamine', ""N,N-Dimethyl-N'-benzyl-N'-(.alpha.-pyridyl)ethylenediamine"", ""N-Benzyl-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine"", '.beta.-Dimethylaminoethyl-2-pyridylbenzylamine', ""N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;hydron;chloride"", 'Tripelennamina [Italian]', 'Tripelenamina (INN-Spanish)', 'Tripelennaminum (INN-Latin)', '2-[N-Benzyl-N-(2-dimethylaminoethyl)amino]pyridine', 'Pyridine, 2-[benzyl[2-(dimethylamino)ethyl]amino]-', 'Tripelennamine [INN:BAN]', 'Benzyl-(alpha-pyridyl)-dimethylaethylendiamin [German]', 'ReCovr (Salt/Mix)', 'Dehistin (Salt/Mix)', 'Ahistamin (Salt/Mix)', 'Spectrum_000141', 'Stanzamine (Salt/Mix)', 'Tri-Tumine (Salt/Mix)', 'Spectrum2_000957', 'Spectrum3_001696', 'Spectrum4_000374', 'Spectrum5_001581', 'TRIPELENNAMINE [MI]', '2-(benzyl(2-(dimethylamino)ethyl)amino)pyridine', 'CHEMBL1241', 'Oprea1_266730', 'SCHEMBL17970', 'BSPBio_003252', 'KBioGR_000867', 'KBioSS_000621', 'TRIPELENNAMINE [HSDB]', 'DivK1c_000534', 'TRIPELENNAMINE [VANDF]', 'SPBio_000954', 'DTXCID803717', 'GTPL7318', ""N-Benzyl-N',N'-dimethyl-N-2-(pyridylethylene)diamine"", 'TRIPELENNAMINE [WHO-DD]', 'BDBM81471', 'KBio1_000534', 'KBio2_000621', 'KBio2_003189', 'KBio2_005757', 'KBio3_002472', 'D04AA04', 'R06AC04', 'NINDS_000534', 'UFLGIAIHIAPJJC-UHFFFAOYSA-N', 'AntiAllergicum Medivet (Salt/Mix)', 'NSC_5587', 'WLN: T6NJ BN1R&2N1&1', '1,2-Ethanediamine,N1,N1-dimethyl-N2-(phenylmethyl)-N2-2-pyridinyl-', 'HY-17428A', ""N,N-dimethyl-N'-(phenylmethyl)-N'-pyridin-2-ylethane-1,2-diamine"", 'NSC118946', 'DB00792', 'CAS_91-81-6', 'IDI1_000534', 'WLN: T6NJ BN1R&2N1&1 &GH', 'NCGC00018125-01', 'NCGC00018125-02', 'NCGC00018125-03', 'SBI-0051548.P002', 'CS-0009189', 'NS00003396', 'Benzyl-(.alpha.-pyridyl)-dimethylaethylendiamin', 'C07180', 'D08645', 'EN300-708778', 'Tripelennamine 1000 microg/mL in Acetonitrile', 'AB00053562_13', 'AB00053562_14', 'L000603', 'Q415203', ""1, N,N-dimethyl-N'-(phenylmethyl)-N'-2-pyridinyl-"", 'BRD-K57033106-048-02-8', 'BRD-K57033106-048-03-6', 'Tripelennamine (hydrochloride)', '154-69-8', 'tripelennamine', 'Tripelennamine (hydrochloride)', '154-69-8']"	255.173548	2.21448	positive	mcedrug	pluskal_fda_drugs_5005_G4_id
DBVFKLAGQHYVGQ-BFYDXBDKSA-N	DBVFKLAGQHYVGQ	CCCCC(F)(F)C(=O)CCC1C(O)CC(=O)C1CCCCCCC(=O)O	CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O	Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11alpha)-	['Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11alpha)-', '7-((1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl)heptanoic acid', 'RU 0211', '7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid', 'Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11a)-', 'SCHEMBL439274', 'CHEMBL4303143', 'DBVFKLAGQHYVGQ-BFYDXBDKSA-N', 'AMY30092', 'HY-B0679', 's1675', '(11ALPHA)-16,16-DIFLUORO-11-HYDROXY-9,15-DIOXOPROSTAN-1-OIC ACID', 'CCG-268532', 'AS-71871', 'L0355', 'G70926', 'BRD-K33814251-001-02-2', 'Prostan-1-oicacid,16,16-difluoro-11-hydroxy-9,15-dioxo-, (11|A)-', '(11a,15R)-11,15-Epoxy-16,16-difluoro-15-hydroxy-9-oxo-prostan-1-oic acid', 'Lubiprostone', '136790-76-6', 'Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11alpha)-', 'Lubiprostone', '136790-76-6']	390.221781	4.1525000000000025	negative	mcedrug	pluskal_fda_drugs_5005_G5_id
JQXXHWHPUNPDRT-WLSIYKJHSA-N	JQXXHWHPUNPDRT	COC1C=COC2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(C)CC4)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	Rifampicin	['Rifampicin', 'rifampin', 'Rifadin', 'Rimactane', 'Rimactan', 'Rifamycin AMP', 'Rifaldazine', 'Rifaprodin', 'Rifoldin', 'Rifa', '13292-46-1', 'Rifampicinum', 'Riforal', 'Rimactizid', 'Abrifam', 'Archidyn', 'Eremfat', 'L-5103 Lepetit', 'Rifadine', 'Rifagen', 'Rifaldin', 'Rifoldine', 'Rimazid', 'Tubocin', 'R/AMP', 'Rifampicin SV', 'Benemicin', 'Doloresum', 'Fenampicin', 'Rifaldazin', 'Sinerdol', 'Arficin', 'Arzide', 'Rifamor', 'Rifcin', 'Rifobac', 'Rifam', 'Dione 21-acetate', 'Rifampicina', 'Rifampicine', 'Rifapiam', 'Ba 41166/E', 'Rifadin I.V.', 'Rifinah', 'Rimactazid', 'Rifampicine [French]', 'CCRIS 551', 'BA-41166E', 'rifamcin', 'NSC-113926', '3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV', 'HSDB 3181', 'VJT6J7R4TR', 'Rifampicinum [INN-Latin]', 'Rifampicina [INN-Spanish]', 'NSC113926', 'Rifamycin, 3-(((4-methyl-1-piperazinyl)imino)methyl)-', 'L-5103-LEPETIT', 'L-5103', 'CHEBI:28077', 'EINECS 236-312-0', 'UNII-VJT6J7R4TR', 'NIH-10782', '3-(4-Methylpiperazinyliminomethyl)-rifamycin SV', '8-(4-Methylpiperazinyliminomethyl) rifamycin SV', 'RFP', 'NSC 113926', '8-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV', 'Rifomycin SV, 8-(N-(4-methyl-1-piperazinyl)formidoyl)-', 'DTXSID6021244', 'RIFATER COMPONENT RIFAMPIN', 'RIFAMATE COMPONENT RIFAMPIN', 'RIFAMPIN COMPONENT OF RIFATER', 'RIFAMPIN COMPONENT OF RIFAMATE', 'BA-41166/E', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate', 'Rifamycin, 3-[[(4-methyl-1-piperazinyl)imino]methyl]-', 'Rifampin (USAN:USP)', 'Rifampin [USAN:USP]', 'RIFAMPICIN (IARC)', 'RIFAMPICIN [IARC]', 'Rifampicinum (INN-Latin)', '3-(4-Methylpiperazinyliminomethyl)rifamycin SV', 'Rifampicina (INN-Spanish)', 'RIFAMPICIN (MART.)', 'RIFAMPICIN [MART.]', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-(4-methyl-1-piperazinyl)formimidoyl)-, 21-acetate', '5,6,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-(4-methyl-1-piperazinyl)formimidoyl)-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione 21-acetate', 'RIF', 'RIFAMPICIN (EP IMPURITY)', 'RIFAMPICIN [EP IMPURITY]', 'RIFAMPIN (USP MONOGRAPH)', 'RIFAMPIN [USP MONOGRAPH]', 'RIFAMPICIN (EP MONOGRAPH)', 'RIFAMPICIN [EP MONOGRAPH]', '3-(((4-METHYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate', 'Rifampin [USAN]', '3-[(4-Methyl-1-piperazinyl)iminomethyl]rifamycin SV', 'DTXCID301244', '3-([(4-Methyl-1-piperazinyl)imino]methyl)rifamycin SV', '8-[[(4-Methyl-1-piperazinyl)imino]methyl]rifamycin sv', 'Rifomycin sv, 8-[N-(4-Methyl-1-piperazinyl)formidoyl]-', 'Rifamsolin', 'Rifampicin [INN:BAN:JAN]', '3-((4-METHYL-1-PIPERAZINYL)IMINOMETHYL)RIFAMYCIN SV', 'Famcin', '3-((4-methylpiperazin-1-yl)iminomethyl)rifamycin', 'MFCD00151389', 'Rifadin Iv', 'Rimactane (TN)', 'AZT + Rifampin', 'Rifampin (USP)', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acet', '(2S,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-((E)-((4-methylpiperazin-1-yl)imino)methyl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo(23.3.1.1(4,7).0(5,28))triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate', '[pentahydroxy-methoxy-heptamethyl-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-dioxo-[?]yl] acetate', '5,6,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione 21-acetate', 'Rifampicin & EEP', 'Prestwick_833', 'R-Cin', 'Rifadin (TN)', 'Piperine & Rifampicin', 'Rifampicin & Propolis', 'Rifampin (Rifampicin)', 'Reserpine & Rifampicin', 'Rifadin IV NOVAPLUS', 'RIFAMPIN [HSDB]', 'RIFAMPIN [MI]', 'RIFAMPICIN [INN]', 'RIFAMPICIN [JAN]', 'RIFAMPIN [VANDF]', 'Prestwick2_000525', 'Prestwick3_000525', 'Spectrum5_002018', '3-[[(4-Methyl-1-piperazinyl)imino]-methyl]rifamycin', 'Rifampicin (JP17/INN)', 'RIFAMYCIN AMP [MI]', 'RIFAMPICIN [WHO-DD]', 'RIFAMPICIN [WHO-IP]', 'SCHEMBL23490', 'BSPBio_000509', 'RIFAMPIN [ORANGE BOOK]', '8CI)', 'BPBio1_000561', 'CHEMBL374478', 'J04AB02', 'HMS1569J11', 'HMS2089F12', 'HMS2096J11', 'HMS3713J11', 'DRG-0109', 'Rifampicin, >=97.0% (HPLC)', 'RIFAMPICINUM [WHO-IP LATIN]', 'Rifampicin, powder, gamma-irradiated', 'Ba 41166', 'BDBM50370232', 'GR-306', 'AKOS015951372', 'Rifampicin - CAS 13292-46-1', 'Rifampicin, >=97% (HPLC), powder', 'BA 411661E', 'CCG-208267', 'DB01045', 'NCGC00022678-03', 'NCGC00022678-04', 'NCGC00022678-05', 'NCGC00022678-06', 'C06688', 'D00211', 'Rifampicin, VETRANAL(TM), analytical standard', 'AB00383022_07', 'SR-05000002118', '8-[[(4-Methyl-1-piperazinyl)imino[methyl]rifamycin', '8-[[(4-Methylpiperazinyl)imino]methyl]rifamycin sv', 'SR-05000002118-3', 'WLN: V1 WQ A&1 E&1 E1UN- AT6N DNTJ D1', 'Rifampicin, European Pharmacopoeia (EP) Reference Standard', 'Rifampin, United States Pharmacopeia (USP) Reference Standard', 'Rifampin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Rifampicin, plant cell culture tested, BioReagent, >=97% (HPLC), crystalline', 'yl]-, (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(4-methylpiperazin-1-yliminomethyl)-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-21-yl  acetate', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl ac', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11- methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino] methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1 (28),2,4,9,19,21,25(29),26-octaen-13-yl acetate', '2,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-, 21-acetate', '2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,11(2H)-dione, 21-(acetyloxy)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[(E)-[(4-methyl-1-piperazinyl)imino]meth', '2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)NAPHTHO(2,1-B)FURAN-1,11(2-H)-DIONE, 5,6,9,17,19,21-HEXAHYDROXY-23-METHOXY-2,4,12,1///', '2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-(4-methyl-1-piperazinyl)formimidoyl)-, 21-acetate (', '5,6,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-(4-methyl-1-piperazinyl)formimidoyl)-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-beta)furan-1,11(2H)-dione 21-acetate', '5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-, 21-acetate', 'Rifampicin in combination with actinonin, BB-3497, hydroxylamine hydrochloride, and 1,10-phenanthroline', 'Stereoisomer of 5,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-he@ptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione 21-acetate', 'Rifampicin', 'Rifampicin', '13292-46-1']	822.405123	1.5126200000000036	both	mcedrug	pluskal_fda_drugs_5005_G5_id
PUFQVTATUTYEAL-UHFFFAOYSA-N	PUFQVTATUTYEAL	CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1	CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1	dibucaine	['dibucaine', 'Cinchocaine', '85-79-0', 'Nupercaine', 'Nupercainal', 'Dermacaine', 'Dibucaine Base', 'Dibucain', 'Sovcaine', 'Percamine', 'Cinchocainum', 'Cincocainio', 'Dibucainum', 'Cincainum', 'Cincocaina', 'Cincain', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide', 'Dibucaine [USP]', '2-Butoxyquinoline-4-carboxylic acid diethylaminoethylamide', '2-butoxy-N-(2-(diethylamino)ethyl)quinoline-4-carboxamide', 'Dibucaine (USP)', 'Cinchocainum [INN-Latin]', 'Cincocainio [INN-Spanish]', '2-Butoxy-N-(2-(diethylamino)ethyl)cinchoninamide', '2-Butoxy-N-(beta-diethylaminoethyl)cinchoninamide', '2-N-Butoxy-N-(2-diethylaminoethyl)cinchoninamide', 'N-(2-(Diethylamino)ethyl)-2-butoxycinchoninamide', 'alpha-Butyloxycinchoninic acid diethylethylenediamide', 'NSC 159055', 'alpha-Butyloxycinchonic acid-gamma-diethylethylenediamine', 'HSDB 3312', 'UNII-L6JW2TJG99', 'EINECS 201-632-1', 'L6JW2TJG99', '2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide', 'Cinchocaine (INN)', 'Cinchocaine [INN]', 'NSC-159055', '4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-', 'BRN 0275489', 'DTXSID3045271', 'CHEBI:247956', '4-Quinolinecarboxamide, 2-butoxy-N-(2-(diethylamino)ethyl)-', '2-Butoxy-N-[2-(diethylamino)ethyl]cinchoninamide', '2-butoxy-N-(alpha-diethylaminoethyl)cinchoninamide', '2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide', 'Cinchoninamide, 2-butoxy-N-(2-(diethylamino)ethyl)-', 'MLS000028425', 'DTXCID1025271', '2-butoxy-N-(2-diethylaminoethyl)cinchoninamide', '4-22-00-02284 (Beilstein Handbook Reference)', 'N-[2-(Diethylamino)ethyl]-2-butoxycinchoninamide', 'MFCD00047595', 'NSC159055', 'CAS-85-79-0', 'Nupercainal (VAN)', 'Cincocaina [DCIT]', 'NCGC00016338-01', 'SMR000058391', 'Cinchocainum (INN-Latin)', 'Cincocainio (INN-Spanish)', 'CINCHOCAINE (MART.)', 'CINCHOCAINE [MART.]', '2-Butoxy-N-(.beta.-diethylaminoethyl)cinchoninamide', '.alpha.-Butyloxycinchoninic acid diethylethylenediamide', 'Cinchoninamide, 2-butoxy-N-[2-(diethylamino)ethyl]-', 'DIBUCAINE (USP IMPURITY)', 'DIBUCAINE [USP IMPURITY]', 'DIBUCAINE (USP MONOGRAPH)', 'DIBUCAINE [USP MONOGRAPH]', '2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-4-QUINOLINECARBOXAMIDE', '4-QUINOLINECARBOXAMIDE, 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)', 'Nupercaine (TN)', 'Cinchocaine(Dibucaine)', '2-butoxy-N-(2-diethylaminoethyl)quinoline-4-carboxamide', 'SR-01000003037', 'Dibucaine 1%', 'Prestwick_164', 'Spectrum_000928', 'Opera_ID_192', 'DIBUCAINE [MI]', 'DIBUCAINE [HSDB]', 'Prestwick0_000076', 'Prestwick1_000076', 'Prestwick2_000076', 'Prestwick3_000076', 'Spectrum2_001001', 'Spectrum3_000384', 'Spectrum4_000505', 'Spectrum5_000865', 'DIBUCAINE [VANDF]', 'CHEMBL1086', 'SCHEMBL34473', 'BSPBio_000291', 'BSPBio_002167', 'CINCHOCAINE [WHO-DD]', 'KBioGR_001049', 'KBioSS_001408', 'MLS001148085', 'DivK1c_000332', 'SPBio_001121', 'SPBio_002212', 'BPBio1_000321', 'cid_521951', 'GTPL7159', 'SCHEMBL23412539', 'BDBM48532', 'KBio1_000332', 'KBio2_001408', 'KBio2_003976', 'KBio2_006544', 'KBio3_001387', 'C05AD04', 'D04AB02', 'N01BB06', 'S01HA06', 'S02DA04', 'NINDS_000332', 'PUFQVTATUTYEAL-UHFFFAOYSA-N', 'Cvs Hemorrhoidal Topical Analgesic', 'HMS1568O13', 'HMS2095O13', 'HMS2233F03', 'HMS3370I12', 'HMS3712O13', 'HMS3886I10', 'HY-B0552', 'Tox21_110381', 's5534', 'AKOS015897110', 'Tox21_110381_1', 'AC-2093', 'CCG-220076', 'DB00527', 'IDI1_000332', 'NCGC00016338-02', 'NCGC00016338-03', 'NCGC00016338-04', 'NCGC00016338-05', 'NCGC00016338-06', 'NCGC00016338-07', 'NCGC00016338-10', 'WLN: T66 BNJ CO4 EVM2N2&2', 'AS-17426', 'SY107339', 'SBI-0051340.P003', 'AB00053453', 'Dibucaine Topical Anesthetic 1% Hemorrhoidal', 'FT-0603086', 'NS00010344', 'C07879', 'D00733', 'AB00053453_24', 'AB00053453_25', 'EN300-18536764', 'Q417603', 'Q-100863', 'SR-01000003037-6', 'BRD-K99121711-001-03-5', 'BRD-K99121711-003-02-3', 'BRD-K99121711-003-12-2', '2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide #', '2-butoxy-N-[2-(diethylamino)ethyl]cinchoninamide;hydrochloride', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboximidic acid', '4-QUINOLINECARBOXAMIDE, 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL-', '2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide;hydrochloride', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide;hydrochloride', 'QUINOLINE,2-BUTOXY,4-CARBOXY,(N-TRIETHYLAMINO) AMIDE   CINCHOCAIN', 'InChI=1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24', 'Dibucaine (hydrochloride)', '61-12-1', 'dibucaine', 'Dibucaine (hydrochloride)', '61-12-1']	343.225977	2.53976	positive	mcedrug	pluskal_fda_drugs_5005_G5_id
KKZJGLLVHKMTCM-UHFFFAOYSA-N	KKZJGLLVHKMTCM	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12	mitoxantrone	['mitoxantrone', '65271-80-9', 'Mitozantrone', 'Mitoxanthrone', 'Mitoxantron', 'DHAQ', 'Mitoxantrona', 'Mitoxantronum', 'Misostol', 'Mitoxantrone [INN]', 'Mitoxantronum [INN-Latin]', 'Mitoxantrona [INN-Spanish]', 'CCRIS 7604', 'NSC 279836', 'NSC-279836', 'UNII-BZ114NVM5P', 'DHAD', 'BZ114NVM5P', 'NSC279836', '1,4-Bis(2-(2-hydroxyethylamino)ethyl)amino)-5,8-dihydroxyanthraquinone', '1,4-Dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione', 'BRN 2795126', 'Mitoxantrone (INN)', 'Mitoxantrone free base', 'CHEBI:50729', '5,8-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-1,4-dihydroxyanthraquinone', '1,4-Dihydroxy-5,8-bis(2-((2-hydroxyethyl)amino)ethylamino)-9,10-anthracenedione', '1,4-Dihydroxy-5,8-bis(5-hydroxy-3-azapentylamino)anthrachinon', '1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione', '1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-', 'MLS002703044', 'DTXSID4046947', '65271-80-9 (free base)', 'MFCD00242942', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione', 'ANTHRAQUINONE, 5,8-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-1,4-DIHYDROXY-', '1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione', 'NSC299195', 'NSC301739', 'MITOXANTRONE (IARC)', 'MITOXANTRONE [IARC]', 'Mitoxantronum (INN-Latin)', 'Mitoxantrona (INN-Spanish)', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione', 'MIX', 'MLS001333711', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-', 'Misostol (TN)', 'NCGC00015693-02', 'Mitoxantrone (free base)', 'SMR000058480', 'Mitoxantrone [INN:BAN]', 'CAS-70476-82-3', 'DHAQ (*Diacetate salt*)', 'SR-01000076001', 'Mitoxantrone base', '2fum', '1,4-DIHYDROXY-5,8-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-9,10-ANTHRACENEDIONE', '1,4-dihydroxy-5,8-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthracene-9,10-dione', 'Immunex (Salt/Mix)', 'dihydroxyanthracenedione', 'Spectrum_001655', 'CHEMBL58', 'Prestwick0_000385', 'Prestwick1_000385', 'Prestwick2_000385', 'Prestwick3_000385', 'Spectrum2_000908', 'Spectrum3_001590', 'Spectrum4_000866', 'Spectrum5_001205', 'Lopac-M-6545', 'MITOXANTRONE [MI]', 'cid_4212', 'Neuro_000153', 'SCHEMBL3000', 'MITOXANTRONE [VANDF]', 'BIDD:PXR0181', 'Lopac0_000779', 'BSPBio_000569', 'BSPBio_003160', 'KBioGR_001531', 'KBioSS_002135', 'DivK1c_000516', 'MITOXANTRONE [WHO-DD]', 'SPBio_000756', 'SPBio_002490', 'BPBio1_000627', 'GTPL7242', 'DTXCID2026947', 'BDBM67690', 'cid_5458171', 'KBio1_000516', 'KBio2_002135', 'KBio2_004703', 'KBio2_007271', 'KBio3_002660', 'L01DB07', 'NINDS_000516', 'HMS2090D05', 'HMS3655E20', 'KUC108634N', 'BCP02861', 'CCG-36371', 's1889', 'Mitoxantrone hydrochloride (Salt/Mix)', 'AKOS005564036', 'BCP9000931', 'DB01204', 'KSC-19-204', 'SDCCGSBI-0050757.P004', 'IDI1_000516', 'SMP2_000179', 'NCGC00015693-01', 'NCGC00015693-03', 'NCGC00015693-04', 'NCGC00015693-05', 'NCGC00015693-06', 'NCGC00015693-08', 'NCGC00015693-13', 'NCGC00015693-23', 'NCGC00162251-01', 'AS-35321', 'HY-13502', 'MITOXANTRONE, Mitoxantrone Hydrochloride, Mitoxantrone dihydrochloride, MITOXANTHRONE HYDROCHLORIDE', 'NCI60_002276', 'NCI60_002535', 'SMR001549953', 'SY226320', 'SBI-0050757.P003', 'AB00053716', 'M3133', 'NS00008439', 'SW196745-6', 'VU0244399-2', 'D08224', 'EN300-117257', 'AB00053716-18', 'AB00053716-19', 'AB00053716-22', 'AB00053716_23', 'AB00053716_24', 'Q239426', 'SR-01000076001-7', 'BRD-K21680192-001-01-5', 'BRD-K21680192-001-11-4', 'BRD-K21680192-300-05-2', 'BRD-K21680192-300-07-8', 'BRD-K21680192-300-09-4', 'BRD-K21680192-300-10-2', 'BRD-K21680192-300-12-8', '1,4-bis[2-(2-hydroxyethylamino)-ethylamino]-5,8-dihydroxyanthraquinone', '1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-dihydroxyanthraquinone', '1,4-dihydroxy-5,8-bis[[2-(2-hydroxyethylamino)ethyl]amino]anthraquinone', '9, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl] amino]-', '1,3-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9, 10-anthracenedione', '1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9, 10-anthroquinone', '1,4-Dihydroxy-5,8-bis-[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthraquinone', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;hydrochloride', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride', '1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;hydrochloride', 'MITOXANTRONE; 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE', 'Mitoxantrone hydrochloride', '70476-82-3', 'Mitoxantrone dihydrochloride', 'Mitoxantrone HCl', 'Novantrone', 'Novantron', 'Mitoxantrone 2HCl', 'Mitoxantrone (dihydrochloride)', 'CL-232315', 'Ralenova', '1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione dihydrochloride', 'NSC-301739', 'MITOXANTHRONE HYDROCHLORIDE', 'Mitozantrone hydrochloride', 'mitozantrone dihydrochloride', 'CL 232,315', 'U6USW86RD0', 'CHEBI:50727', 'CL 232315', 'DTXSID0045173', 'MFCD00242943', 'Immunex', '70476-82-3 (HCl)', '1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthraquinone dihydrochloride', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthraquinone dihydrochloride', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione dihydrochloride', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-, dihydrochloride', 'DTXCID8025173', 'Bisantrone', 'MITOXANTRONE HYDROCHLORIDE (MART.)', 'MITOXANTRONE HYDROCHLORIDE [MART.]', 'MITOXANTRONE HYDROCHLORIDE (USP-RS)', 'MITOXANTRONE HYDROCHLORIDE [USP-RS]', 'CCRIS 2592', 'HSDB 6543', 'MITOXANTRONE HYDROCHLORIDE (EP IMPURITY)', 'MITOXANTRONE HYDROCHLORIDE [EP IMPURITY]', 'MITOXANTRONE HYDROCHLORIDE (EP MONOGRAPH)', 'MITOXANTRONE HYDROCHLORIDE [EP MONOGRAPH]', 'MITOXANTRONE HYDROCHLORIDE (USP MONOGRAPH)', 'MITOXANTRONE HYDROCHLORIDE [USP MONOGRAPH]', 'EINECS 274-619-1', 'UNII-U6USW86RD0', 'NSC 301739', 'Neotalem', 'Onkotrone', 'Eslep', 'mitoxanthrone hcl', 'Mitoxantrone Dihcl', 'Novantron (TN)', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione dihydrochloride', 'Mitoxantrone hydrochloride; 1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthracene-9,10-dione dihydrochloride', 'Prestwick_571', '1,4-dihydroxy-5,8-bis-[2-(2-hydroxyethylamino)ethylamino]anthraquinone 2hcl', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione hydrochloride', 'Mitoxantrone hydrochloride [USAN:USP:JAN]', 'Mitoxantroni Hydrochloridum', 'Hydrochloride, Mitoxantrone', 'SCHEMBL3928', 'SPECTRUM1503278', 'MITOXANTRONEHYDROCHLORIDE', 'CHEMBL1417019', 'HMS1569M11', 'HMS1922O21', 'BCP23424', 'dhaq dihydrochloride 65271-80-9', 'Tox21_110197', 'Tox21_500779', 'CCG-39938', 'HY-13502A', 's2485', 'Mitoxantrone hydrochloride (JAN/USP)', 'AKOS015895228', 'Tox21_110197_1', 'AC-1591', 'BCP9000932', 'Dihydroxyanthracenedione Dihydrochloride', 'LP00779', '1,4-Dihydroxy-5,8-bis-[2-(2-hydroxyethylamino)ethylamino]anthraquinone dihydrochloride', 'MITOXANTRONE HYDROCHLORIDE [JAN]', 'MITOXANTRONE DIHYDROCHLORIDE [MI]', 'MITOXANTRONE HYDROCHLORIDE [HSDB]', 'MITOXANTRONE HYDROCHLORIDE [USAN]', 'NCGC00015693-09', 'NCGC00094116-01', 'NCGC00094116-02', 'NCGC00094116-03', 'NCGC00094116-04', 'NCGC00261464-01', 'AS-13162', 'MITOXANTRONE HYDROCHLORIDE [VANDF]', 'BCP0726000265', 'MITOXANTRONE HYDROCHLORIDE [WHO-DD]', 'EU-0100779', 'M3110', 'NS00091303', 'SW196745-5', 'Mitoxantrone dihydrochloride, >=97% (HPLC)', 'D02166', 'EN300-268139', 'M 6545', 'MITOXANTRONE HYDROCHLORIDE [ORANGE BOOK]', 'SR-01000076001-1', 'SR-01000076001-8', 'W-104553', 'Q27122209', 'Z2569867923', 'Mitoxantrone dihydrochloride pound>>Mitozantrone dihydrochloride', 'Mitoxantrone hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1,4-dihydroxy-5,8-bis-[[2-(2-hydroxyethylamino)ethyl]amino]-anthraquinone dihydrochloride', '1,4-Dihydroxy-5,8-bis-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone dihydrochloride', '1,4-dihydroxy-5,8-bis-[2-(2-hydroxyethylamino)ethylamino]anthraquinonedihydrochloride', '1,4-dihydroxy-5,8-bis[[2-(2-hydroxyethylamino)ethyl]amino]anthraquinone dihydrochloride', 'Mitoxantrone hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione dihydrochloride', '1,4-dihydroxy-5,8-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione dihydrochloride', 'mitoxantrone', 'Mitoxantrone (dihydrochloride)', '70476-82-3']	444.200885	-2.044079999999996	both	mcedrug	pluskal_fda_drugs_5005_G5_id
AVWWVJUMXRXPNF-UHFFFAOYSA-N	AVWWVJUMXRXPNF	C[N+](C)(CCOc1ccccc1)Cc1ccccc1	C[N+](C)(CCOc1ccccc1)Cc1ccccc1	BEPHENIUM	['BEPHENIUM', '7181-73-9', 'Benzyldimethyl(2-phenoxyethyl)ammonium', 'benzyl-dimethyl-(2-phenoxyethyl)azanium', 'Ammonium, benzyldimethyl(2-phenoxyethyl)-', 'Benzenemethanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-', 'PXO9B4983I', 'Bephenum', 'HSDB 3207', 'EINECS 230-546-7', 'BRN 4143098', 'UNII-PXO9B4983I', 'N,N-Dimethyl-N-(2-phenoxyethyl)-benzenemethanaminium', 'BEPHENIUM [HSDB]', 'bephenium-hydroxynaphthoate', 'Oprea1_022605', 'SCHEMBL44590', 'CHEMBL1788404', 'DTXSID3022661', 'AVWWVJUMXRXPNF-UHFFFAOYSA-N', 'CHEBI:135055', 'CS-3868', 'DB13462', 'HY-12639', 'SBI-0206911.P001', 'AB00514746', 'NS00037288', 'AB00514746_03', 'AB00514746_04', 'N,N-dimethyl-N-(phenylmethyl)-2-(phenyloxy)ethanaminium', 'Bephenium (hydroxynaphthoate)', '3818-50-6', 'BEPHENIUM', 'Bephenium (hydroxynaphthoate)', '3818-50-6']	256.169591	2.824880000000001	positive	mcedrug	pluskal_fda_drugs_5005_G5_id
VIQCWEGEHRBLAC-UHFFFAOYSA-N	VIQCWEGEHRBLAC	CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1	CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1	Omidenepag isopropyl	['Omidenepag isopropyl', '1187451-19-9', 'DE-117', 'Omlonti', 'G0G0H52U6K', 'UNII-G0G0H52U6K', 'Omidenepag isopropyl [USAN]', 'Propan-2-yl N-(6-((N-((4-(1H-pyrazol-1-yl)phenyl)methyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)glycinate', 'Omidenepag isopropyl (JAN)', 'Glycine, N-(6-((((4-(1H-pyrazol-1-yl)phenyl)methyl)(3-pyridinylsulfonyl)amino)methyl)-2-pyridinyl)-, 1-methylethyl ester', 'Glycine, N-[6-[[[[4-(1H-pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]-2-pyridinyl]-, 1-methylethyl ester', 'eybelis', 'OMIDENEPAG ISOPROPYL [JAN]', 'Propan-2-yl N-{6-[(N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-sulfonamido)methyl]pyridin-2-yl}glycinate', 'Eybelis (TN)', 'CHEMBL4297666', 'SCHEMBL15414827', 'TQR1222', 'DTXSID001106409', 'BCP26206', 'EX-A4371', 'BDBM50506549', 'OMIDENEPAG ISOPROPYL [WHO-DD]', 'AKOS040742334', 'AT36244', 'DB15071', 'SB18739', 'MS-29656', 'HY-111406', 'CS-0040499', 'OMDI;DE-117; DE 117; DE117', 'D10966', 'Q27896252', '1-Methylethyl 2-((6-((N-(4-(1H-pyrazol-1-yl)benzyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)amino)acetate', 'isopropyl 2-((6-((N-(4-(1H-pyrazol-1-yl)benzyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)amino)acetate', 'N-[6-[[[[4-(1H-Pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]-2-pyridinyl]glycine 1-methylethyl ester', 'propan-2-yl 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]acetate', 'Omidenepag isopropyl', 'Omidenepag isopropyl', '1187451-19-9']	520.189274	2.628850000000001	both	mcedrug	pluskal_fda_drugs_5005_G5_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Sodium citrate (dihydrate)', 'Sodium citrate dihydrate, for molecular biology', 'Sodium citrate dihydrate, meets USP testing specifications', 'Sodium citrate dihydrate, United States Pharmacopeia (USP) Reference Standard', 'HY-B1610E', 'HY-B1610H', 'HY-B1610I', 'HY-B1610', 'CS-0013545', 'CS-0926157', 'CS-0926158', 'CS-0926159', '6132-04-3', 'citric acid', 'Sodium citrate (dihydrate)', '6132-04-3']	192.027003	-1.2484999999999995	missing	mcedrug	pluskal_fda_drugs_5005_G5_id
QQBDLJCYGRGAKP-UHFFFAOYSA-N	QQBDLJCYGRGAKP	O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1	O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1	Olsalazine	"['Olsalazine', '15722-48-2', 'Dipentum', 'Olsalazina', 'Olsalazinum', 'Dipentium', ""5,5'-Azobis(salicylic acid)"", ""3,3'-Azobis(6-hydroxybenzoic acid)"", 'C. i. mordant yellow 5', ""5,5'-azodisalicylic acid"", 'ULS5I8J03O', ""5,5'-(diazene-1,2-diyl)bis(2-hydroxybenzoic acid)"", ""Benzoic acid, 3,3'-azobis(6-hydroxy-"", ""(E)-5,5'-(diazene-1,2-diyl)bis(2-hydroxybenzoic acid)"", 'CHEBI:7770', 'Azodisal', 'Olsalazine (INN)', 'mordant yellow 5', '5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoic acid', 'OLSALAZINE [INN]', ""3,3'-diazene-1,2-diylbis(6-hydroxybenzoic acid)"", 'Olsalazinum [Latin]', 'Olsalazina [Spanish]', 'Rasal', 'Olsalazine [INN:BAN]', 'C.I. Mordant Yellow 5', '5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid', ""Salicylic acid, 5,5'-azodi-"", 'MFCD00013300', 'UNII-ULS5I8J03O', 'Salicylic acidDipentium', 'starbld0009635', 'OLSALAZINE [MI]', 'OLSALAZINE [VANDF]', 'CHEMBL425', 'C07323', 'CJ91B', 'OLSALAZINE [WHO-DD]', 'SCHEMBL25118', 'SCHEMBL25119', 'SCHEMBL29768', 'BIDD:GT0392', 'SCHEMBL2628413', 'YSZC1205', 'CHEMBL1208644', 'DTXSID8023391', 'GTPL11578', 'HY-B0174A', 'BDBM50548283', 'AKOS037643377', 'AKOS040744639', 'AC-8144', 'DB01250', '1004301-38-5', 'AS-15939', 'PD055722', 'SY107522', 'TS-08110', 'CS-0009548', 'NS00025112', 'D08295', 'F88555', 'A809825', 'EN300-18560034', 'Q347621', 'Q-201512', ""3,3'-(1,2-diazenediyl)Bis(6-Hydroxy-Benzoic Acid)"", ""3,3'-(E)-diazene-1,2-diylbis(6-hydroxybenzoic acid)"", ""(Z)-5,5'-(diazene-1,2-diyl)bis(2-hydroxybenzoic acid)"", '5-[2-(3-carboxy-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoic acid', '5-[(E)-2-(3-carboxy-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoic acid', '5-[(2Z)-2-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)hydrazino]-2-hydroxy-benzoic acid', 'JBC', 'Olsalazine (Disodium)', '6054-98-4', 'Olsalazine', 'Olsalazine (Disodium)', '6054-98-4']"	302.053886	1.11414	both	mcedrug	pluskal_fda_drugs_5005_G5_id
XJSFLOJWULLJQS-NGVXBBESSA-N	XJSFLOJWULLJQS	COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	josamycin	"['josamycin', 'Leucomycin A3', 'Turimycin A5', 'Kitasamycin A3', 'Josamycine', '16846-24-5', 'Antibiotic yl-704 A3', 'Josamicina', 'Josamycinum', 'Josamycine [INN-French]', 'Josamycinum [INN-Latin]', 'iosalide', 'josamina', 'Josamicina [INN-Spanish]', 'EN-141', 'Yl-704 A3', 'Jomybel', 'Josacine', 'Leucomycin V 3-acetate 4b-(3-methylbutanoate)', 'Leucomycin V, 3-acetate 4(sup B)-(3-methylbutanoate)', 'HV13HFS217', 'Leucomycin V, 3-acetate 4(sup beta)-(3-methylbutanoate)', 'JM', 'CHEBI:31739', 'EN 141', 'EINECS 240-871-6', 'UNII-HV13HFS217', 'CCRIS 8511', 'NSC122223', 'Josamycin [USAN:INN:BAN:JAN]', 'Josamycin (TN)', 'Josamycin; (4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-(acetyloxy)-6-[[3,6-dideoxy-4-O-[2,6-dideoxy-3-C-methyl-4-O-(3-methylbutanoyl)-a-l-ribo-hexopyranosyl]-3-(dimethylamino)-ss-d-glucopyranosyl]oxy]-10-hydroxy-5-methoxy-9,16-dimethyl-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-2-one', 'Josamycin 10 microg/mL in Acetonitrile', 'ST075007', 'JOSAMYCIN [INN]', 'JOSAMYCIN [JAN]', 'JOSAMYCIN [MI]', 'JOSAMYCIN [USAN]', 'JOSAMYCIN [MART.]', 'JOSAMYCIN [WHO-DD]', 'Leucomycin A3 (>90%)', '[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate', 'Stereoisomer of 4-(acetyloxy)-6-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-4-O-(3-methyl-1-oxobutyl)-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl)oxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-diene-7-acetaldehyde', ""Stereoisomer of 7-(formylmethyl)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranoside 4'-acetate 4''-isovalerate"", 'SCHEMBL132829', 'Leucomycin V 3-acetate 4(beta)-(3-methylbutanoate)', 'CHEMBL224436', 'Josamycin (JP17/USAN/INN)', 'JOSAMYCIN [EP MONOGRAPH]', 'GTPL12924', 'Josamycin, >=98.0% (UV)', 'HY-B1920', 'MFCD00210320', 's4421', 'DB01321', ""Stereoisomer of 7-(formylmethyl)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranoside 4'-acetate 4'-isovalerate"", 'Josamycin 1000 microg/mL in Acetonitrile', 'CS-0013975', 'D01235', 'D81953', 'leucomycin V 3-acetate 4(B)-(3-methylbutanoate)', 'leucomycin V 3-acetate 4beta-(3-methylbutanoate)', 'Q423369', 'SR-01000883731', 'EN-141;Kitasamycin A3;Leucomycin A3;Turimycin A5', 'SR-01000883731-1', 'Josamycin, European Pharmacopoeia (EP) Reference Standard', 'LEUCOMYCIN V, 3-ACETATE 4(SUP .BETA.)-(3-METHYLBUTANOATE)', 'hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate', 'Josamycin for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate', '[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetoxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 3-methylbutanoate', '[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-', '[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate', '56689-45-3', '6-{6-[3-Acetyloxy-13-hydroxy-2-methoxy-7,14-dimethyl-6-oxa-5-oxo-16-(2-oxoethyl)cyclohexadeca-9,11-dienyloxy]-4-(dimethylamino)-5-hydroxy-2-methylperhydro-2H-pyran-3-yloxy}-4-hydroxy-2,4-dimethylperhydro-2H-pyran-3-yl 3-methylbutanoate', 'josamycin', 'Josamycin', '16846-24-5']"	827.466721	3.013400000000005	both	mcedrug	pluskal_fda_drugs_5005_G6_id
XZTYGFHCIAKPGJ-UHFFFAOYSA-N	XZTYGFHCIAKPGJ	CN(C)CCOC(=O)COc1ccc(Cl)cc1	CN(C)CCOC(=O)COc1ccc(Cl)cc1	meclofenoxate	['meclofenoxate', 'Proseryl', '51-68-3', 'Clophenoxate', 'Meclophenoxate', 'Cetrexin', 'Clofenoxin', 'Analux', 'Centrophenoxine', 'Meclofenoxane', 'Deanolestere', 'Clopenoxin', 'Cerebon', 'Licidril', 'Mucidril', 'Centrexin', 'Clocete', 'Deanol p-chlorophenoxyacetate', 'ANP 235', 'Acephene', 'Lucidryl', 'Luncidril', 'EN 1627', '2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate', '2-(Dimethylamino)ethyl (p-chlorophenoxy)acetate', 'Helfergin', 'NSC 169411', 'NSC-169411', 'C76QQ2I0RG', 'CHEBI:6712', '2-(Dimethylamino)ethyl(p-chlorphenoxy)acetate', 'Acetic acid, (4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester', 'ANP-235', 'NSC169411', 'Meclofenoxate (INN)', 'Analux; CPH; Cerebon; Cetrexin; Clocete', 'Mechlorphenoxatum', 'ACETIC ACID, (p-CHLOROPHENOXY)-, 2-(DIMETHYLAMINO)ETHYL ESTER', '2-(Dimethylamino)ethyl (p-chlorphenoxy)acetate', 'MECLOFENOXATE [INN]', '(4-Chlorophenoxy)acetic acid 2-(dimethylamino)ethyl ester', '(p-Chlorophenoxy)acetic acid 2-(dimethylamino)ethyl ester', 'Meclofenossato', 'Meclofenossato [DCIT]', 'Meclofenoxato', 'Meclofenoxatum', '(p-Chlorophenoxy)acetic acid .beta.-(dimethylamino)ethyl ester', 'Acetic acid, 2-(4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester', 'Meclofenoxatum [INN-Latin]', 'Meclofenoxato [INN-Spanish]', 'Meclofenoxate [INN:BAN:DCF]', 'NCGC00015279-02', 'EINECS 200-116-3', 'CAS-3685-84-5', 'UNII-C76QQ2I0RG', 'BRN 1914094', 'Dimethylaminoethyl-p-chlorophenoxyacetate', 'Centrofenoxina', 'Centrophenoxin', 'Atsephen', 'At sefen', 'Dimethylaminoethyl-4-chlorophenoxyacetic acid', 'Brenal (Salt/Mix)', 'Atsephen (Salt/Mix)', 'Lucidril (Salt/Mix)', 'Lutiaron (Salt/Mix)', 'p-Chlorophenoxyacetic acid beta-dimethylaminoethyl ester', 'dimethylaminoethyl p-chlorophenoxyacetate', 'Helfergin (Salt/Mix)', 'Marucotol (Salt/Mix)', 'Proserout (Salt/Mix)', 'At sefen (Salt/Mix)', 'Spectrum_001569', 'Prestwick0_000763', 'Prestwick1_000763', 'Prestwick2_000763', 'Prestwick3_000763', 'Spectrum2_000458', 'Spectrum4_000837', 'Spectrum5_001416', 'Lopac-C-8773', 'Centrofenoxin (Salt/Mix)', 'MECLOFENOXATE [MI]', 'Centrophenoxine (Salt/Mix)', '2-dimethylaminoethyl 2-(4-chlorophenoxy)acetate', 'Lopac0_000250', 'BSPBio_000806', 'KBioGR_001413', 'KBioSS_002049', 'CHEMBL64545', 'DivK1c_000367', 'NSC 4268 (Salt/Mix)', 'SCHEMBL147339', 'SPBio_000536', 'SPBio_002745', 'MECLOFENOXATE [WHO-DD]', 'BPBio1_000888', 'DTXSID9046940', 'KBio1_000367', 'KBio2_002049', 'KBio2_004617', 'KBio2_007185', 'WLN: GR DO1VO2N1&1', 'NINDS_000367', 'AKOS003657007', 'Meclofenoxate hydrochloride (Salt/Mix)', 'CCG-204345', 'DB13758', 'SDCCGSBI-0050238.P004', 'IDI1_000367', 'NCGC00015279-01', 'NCGC00015279-03', 'NCGC00015279-04', 'NCGC00015279-05', 'NCGC00015279-15', 'NCGC00162104-01', 'NCI60_000303', '(Dimethylamino)ethyl p-chlorophenoxyacetate', 'SBI-0050238.P003', '2-(Dimethylamino)ethyl p-chlorophenoxyacetate', 'AB00053655', 'NS00007464', 'EN300-57783', 'C08195', 'D00993', '2-(Dimethylamino)ethyl-4-(chlorophenoxy)acetate', 'AB00053655_09', '(Dimethylamino)ethyl-4-(chlorophenoxy)acetic acid', '2-(Dimethylamino)ethyl (4-chlorophenoxy)acetate #', 'A823409', 'Q421147', 'BRD-K10314788-003-04-4', 'BRD-K10314788-003-07-7', 'p-Chlorophenoxy acetic acid 2-(dimethylamino)ethyl ester', '(p-chlorophenoxy)aceticacid2-(dimethylamino)ethylesterhydrochloride', 'Meclofenoxate (hydrochloride)', '3685-84-5', 'meclofenoxate', 'Meclofenoxate (hydrochloride)', '3685-84-5']	257.081871	1.36119	positive	mcedrug	pluskal_fda_drugs_5005_G6_id
FRQMUZJSZHZSGN-HBNHAYAOSA-N	FRQMUZJSZHZSGN	CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	medroxyprogesterone	['medroxyprogesterone', '520-85-4', 'Medroxyprogesteron', 'Medroxiprogesteronum', 'Medroxiprogesterona', 'Medroxyprogesteronum', 'Medrossiprogesterone', '17-Hydroxy-6alpha-methylprogesterone', '17alpha-Hydroxy-6alpha-methylprogesterone', 'Hydroxymethylprogesterone', '6alpha-Methyl-17alpha-hydroxyprogesterone', '6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione', 'Farlutal inyectable', '17-Hydroxy-6alpha-methyl-pregn-4-ene-3,20-dione', 'Medroxyprogesteronum [INN-Latin]', 'Medroxy Progesterone', 'Medroxiprogesterona [INN-Spanish]', 'HSU1C9YRES', 'U 8840', 'UNII-HSU1C9YRES', 'HSDB 3114', '6-alpha-Methyl-17-alpha-hydroxyprogesterone', 'EINECS 208-298-6', 'NSC 27408', 'BRN 2510965', 'CHEBI:6715', 'DTXSID0036508', '(6alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6-alpha-methyl-', 'NSC-27408', 'Medroxyprogesterone (INN)', 'Medroxyprogesterone (Standard)', 'MLS000069571', 'MLS001076098', 'DTXCID8016508', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6-methyl-, (6alpha)-', 'G03AC06', '4-08-00-02211 (Beilstein Handbook Reference)', 'NSC27408', '17alpha-Hydroxy-6alpha-methyl-4-pregnene-3,20-dione', '(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one', 'SMR000058769', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6-methyl-, (6-alpha)-', 'Medrossiprogesterone [DCIT]', 'MEDROXYPROGESTERONE [INN]', 'Medroxyprogesteronum (INN-Latin)', 'Medroxiprogesterona (INN-Spanish)', 'Medroxyprogesterone [INN:BAN]', '17-Hydroxy-6.alpha.-methylprogesterone', '6-Dihydromegestrol', 'CAS-520-85-4', '17.alpha.-Hydroxy-6.alpha.-methylprogesterone', '6.alpha.-Methyl-17.alpha.-hydroxyprogesterone', 'MLS002639162', 'Farlutal inyectable (TN)', '17 alpha Hydroxy 6 alpha Methylprogesterone', '17 alpha-Hydroxy-6 alpha-Methylprogesterone', 'NCGC00183122-01', '17alpha-Hydroxy-6alpha-methylprogesterone;U8840', 'CPD000058769', 'Opera_ID_433', 'CHEMBL1390', '6alpha-Methyl-5-pregnen-17alpha-ol-3,20-dione', 'SCHEMBL37494', 'MLS001424229', 'GTPL2879', 'MEDROXYPROGESTERONE [MI]', '(6 alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione', 'HY-B0648R', '17-Hydroxy-6a-methylprogesterone', 'G03DA02', 'L02AB02', 'MEDROXYPROGESTERONE [HSDB]', 'FRQMUZJSZHZSGN-HBNHAYAOSA-N', 'HMS2052A13', 'HMS2230B08', 'MEDROXYPROGESTERONE [VANDF]', 'HY-B0648', 'MEDROXYPROGESTERONE [WHO-DD]', 'MEDROXYPROGESTERONE [WHO-IP]', 'Tox21_113401', 'LMST02030176', 'MFCD00069474', 's3635', 'AKOS015961681', 'Tox21_113401_1', 'CCG-101111', 'NC00361', 'MRF-0000022', '17-Hydroxy-6-methylprogesterone;U8840', 'NCGC00023064-04', 'NCGC00023064-05', 'AC-14528', 'MS-25295', 'CS-0694930', 'M3113', 'NS00009207', 'C07119', 'C75441', 'D08166', 'Pregn-4-ene-3, 17-hydroxy-6.alpha.-methyl-', '17-hydroxy-6alpha-methylpregn-4-ene-3,20-dione', 'A899740', 'Q416667', '(6?)-17-Hydroxy-6-methylpregn-4-ene-3,20-dione', 'MEDROXYPROGESTERONE ACETATE IMPURITY B [WHO-IP]', 'Pregn-4-ene-3,20-dione, 17-hydroxy-6alpha-methyl-', 'Medroxyprogesterone, VETRANAL(TM), analytical standard', 'Pregn-4-ene-3, 17-hydroxy-6-methyl-, (6.alpha.)-', 'Z1501485367', '17-HYDROXY-6.ALPHA.-METHYLPREGN-4-ENE-3,20-DIONE', 'MEDROXYPROGESTERONE ACETATE IMPURITY B [EP IMPURITY]', 'PREN-4-ENE-3,20-DIONE, 17-HYDROXY-6-METHYL-, (6ALPHA)-', '(6S,8R,10R,13S,17R)-17-Acetyl-17-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one', '(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'medroxyprogesterone', 'Medroxyprogesterone', '520-85-4']	344.235145	4.084400000000003	both	mcedrug	pluskal_fda_drugs_5005_G6_id
ZINFAXPQMLDEEJ-GFVOIPPFSA-N	ZINFAXPQMLDEEJ	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1	cefoselisum	['cefoselisum', 'CFSL', 'C11210', 'D07646', '(6R,7R)-7-[[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-METHOXYIMINOACETYL]AMINO]-3-[[2-(2-HYDROXYETHYL)-3-IMINOPYRAZOL-1-YL]METHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-, (6R,7R)-', 'CHEBI:3496', 'SCHEMBL3075032', 'CHEMBL4303186', 'EX-A8014', 'HY-B0186', 'CS-2073', 'NCGC00379079-03', 'BRD-K72339976-065-02-1', 'BRD-K72339976-065-03-9', 'BRD-K72339976-065-04-7', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[[2-(2-hydroxyethyl)-3-imino-pyrazol-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-3,4-didehydrocepham-4-carboxylic acid', 'Cefoselis (sulfate)', '122841-12-7', 'cefoselisum', 'Cefoselis (sulfate)', '122841-12-7']	522.110372	-0.946059999999998	both	mcedrug	pluskal_fda_drugs_5005_G6_id
SEVCTUCCZYBJER-BSJAROSPSA-N	SEVCTUCCZYBJER	CCOC(=O)C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1	CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1	Sofpironium	['Sofpironium', 'BBI-4000 ion', 'BBI-4000 cation', 'Sofpironium cation', '00Y6A5AJU6', 'UNII-00Y6A5AJU6', '1628251-49-9', 'Pyrrolidinium, 3-(((2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy)-1-(2-ethoxy-2-oxoethyl)-1-methyl-, (3R)-', 'SOFPIRONIUM ION', 'CHEMBL3707224', 'SCHEMBL23473939', 'Q27231384', 'Sofpironium bromide', '1628106-94-4', 'Sofpironium (bromide)', 'BBI-4000', 'Sofpironium bromide [USAN]', '7B2Y1932XU', '(3R)-3-((R)-2-Cyclopentyl-2-hydroxy-2-phenylacetoxy)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium bromide', 'Pyrrolidinium, 3-(((2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy)-1-(2-ethoxy-2-oxoethyl)-1-methyl-, bromide (1:1), (3R)-', 'starbld0007908', 'UNII-7B2Y1932XU', 'CHEMBL3707223', 'SCHEMBL20995843', 'SOFPIRONIUM BROMIDE [INN]', 'SOFPIRONIUM BROMIDE [JAN]', 'EX-A5238', 'SOFPIRONIUM BROMIDE [WHO-DD]', 'Sofpironium bromide (JAN/USAN/INN)', 'AKOS040749542', 'MS-28695', 'HY-109013', 'CS-0030511', 'D10989', 'G17883', 'Q27268000', '[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide', '1-AMBO-(3R)-3-(((R)-(CYCLOPENTYL)HYDROXY(PHENYL) ACETYL)OXY)-1-(2-ETHOXY-2-OXOETHYL)-1-METHYLPYRROLIDINIUM BROMIDE ANTICHOLINERGIC', 'Sofpironium', 'Sofpironium (bromide)', '1628106-94-4']	390.2275	2.334890000000001	positive	mcedrug	pluskal_fda_drugs_5005_G6_id
ZJJXGWJIGJFDTL-UHFFFAOYSA-N	ZJJXGWJIGJFDTL	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	glipizide	"['glipizide', '29094-61-9', 'Glucotrol', 'Glydiazinamide', 'Dipazide', 'Glibenese', 'Glucozide', 'Glupizide', 'Melizide', 'Minodiab', 'Napizide', 'Sucrazide', 'Mindiab', 'Glucotrol XL', 'Glibetin', 'Glidiab', 'Glucolip', 'Glupitel', 'Minidab', 'Minidiab', 'Aldiab', 'Digrin', 'Glican', 'Glipid', 'Glyde', 'Ozidia', 'Gluco-Rite', 'Glipizidum', 'Glipizida', 'Glipizidum [INN-Latin]', 'K 4024', 'Glipizida [INN-Spanish]', 'CP 28720', 'N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-5-methylpyrazine-2-carboxamide', 'CP-28720', 'K-4024', 'TK 1320', 'CP 28,720', 'Glipizide slow release', 'CP-28,720', 'UNII-X7WDT95N5C', 'EINECS 249-427-6', 'X7WDT95N5C', 'MFCD00072159', '1-Cyclohexyl-3-((p-(2-(5-methylpyrazinecarboxamido)ethyl)phenyl)sulfonyl)urea', 'NSC-759120', 'BRN 0903495', 'CHEBI:5384', 'DTXSID0040676', 'N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyrazine-2-carboxamide', 'Glidiazinamide', 'Glypidizine', 'Pyrazinecarboxamide, N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-5-methyl-', 'Glide', 'CHEMBL1073', 'MLS000069386', ""N-(4-(beta-(5-Methylpyrazine-2-carboxamido)ethyl)benzenesulphonyl)-N'-cyclohexylurea"", 'CP 28720;K 4024', 'DTXCID8020676', 'Glipizide [USAN:USP:INN:BAN]', 'METAGLIP COMPONENT GLIPIZIDE', 'Urea, 1-cyclohexyl-3-((p-(2-(5-methylpyrazinecarboxamido)ethyl)phenyl)sulfonyl)-', 'GLIPIZIDE COMPONENT OF METAGLIP', 'N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylpyrazine-2-carboxamide', 'N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-5-methylpyrazine-2-carboxamide', 'NSC 759120', 'NCGC00015462-07', 'SMR000058455', 'Glipizidum (INN-Latin)', 'CAS-29094-61-9', 'Glipizida (INN-Spanish)', 'GLIPIZIDE (MART.)', 'GLIPIZIDE [MART.]', '1-cyclohexyl-3-[[p-[2-(5-methylpyrazinecarboxamido)ethyl]phenyl]sulfonyl]urea', '1-Cyclohexyl-3-{4-[2-(5-methylpyrazine-2-carboxamido)ethyl]phenylsulfonyl}urea', 'GLIPIZIDE (USP-RS)', 'GLIPIZIDE [USP-RS]', 'GLIPIZIDE (EP MONOGRAPH)', 'GLIPIZIDE [EP MONOGRAPH]', 'GLIPIZIDE (USP MONOGRAPH)', 'GLIPIZIDE [USP MONOGRAPH]', 'Glipizide (USAN:USP:INN:BAN)', '1-cyclohexyl-3-({p-[2-(5-methylpyrazinecarboxamido)ethyl]phenyl}sulfonyl)urea', ""N-{4-[beta-(5-methylpyrazine-2-carboxamido)ethyl]benzenesulphonyl}-N'-cyclohexylurea"", 'Glucotrol (TN)', 'Pyrazinecarboxamide, N-[2-[4-[[[(cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-5-methyl-', 'Glipizide (USP/INN)', 'SR-01000000010', 'Glipizideer', 'GlipizideXL', 'GlucotrolXL', 'GlipizideERER', 'Glipizide ER', 'Glipizide XL', 'Glipizide, solid', 'N-(2-(4-((cyclohexylcarbamoyl)sulfamoyl)phenyl)ethyl)-5-methylpyrazine-2-carboxamide', 'N-(4-[N-(cyclohexylcarbamoyl)sulfamoyl]phenethyl)-5-methylpyrazine-2-carboxamide', 'N-[4-[N-(Cyclohexylcarbamoyl)sulfamoyl]phenethyl]-5-methylpyrazine-2-carboxamide', 'glipizide/glucotrol', 'Glipizide,(S)', 'N-[2-[4[[[(Cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-5-methylpyrazinecarboxamide; 1-Cyclohexyl-3-[[p-[2-(5-methylpyrazinecarboxamido)', 'Prestwick_242', 'KS-1068', 'Metaglip (Salt/Mix)', 'Glipizide (Glucotrol)', 'GLIPIZIDE [INN]', 'GLIPIZIDE [JAN]', 'GLIPIZIDE [MI]', 'Lopac-G-117', 'GLIPIZIDE [USAN]', 'Opera_ID_1908', 'Prestwick0_000131', 'Prestwick1_000131', 'Prestwick2_000131', 'Prestwick3_000131', 'GLIPIZIDE [VANDF]', 'G-117', 'GLIPIZIDE [WHO-DD]', 'CBiol_001788', 'Lopac0_000621', 'SCHEMBL17094', 'BSPBio_000202', 'BSPBio_001349', 'KBioGR_000069', 'KBioSS_000069', 'MLS001148176', 'BIDD:GT0476', 'SPBio_002141', 'BPBio1_000224', 'GTPL6821', 'GLIPIZIDE [ORANGE BOOK]', 'KBio2_000069', 'KBio2_002637', 'KBio2_005205', 'KBio3_000137', 'KBio3_000138', 'ZJJXGWJIGJFDTL-UHFFFAOYSA-N', 'Bio1_000074', 'Bio1_000563', 'Bio1_001052', 'Bio2_000069', 'Bio2_000549', 'HMS1361D11', 'HMS1568K04', 'HMS1791D11', 'HMS1989D11', 'HMS2089C21', 'HMS2093J09', 'HMS2095K04', 'HMS2233N11', 'HMS3259K12', 'HMS3261N04', 'HMS3369L12', 'HMS3402D11', 'HMS3655G04', 'HMS3712K04', 'Pharmakon1600-01505433', 'BCP09195', 'HY-B0254', 'Tox21_110156', 'Tox21_301834', 'Tox21_500621', 'BDBM50012956', 'NSC759120', 'NSC813218', 's1715', 'AKOS005564405', 'N-[4-(3-Cyclohexylureidosulfonyl)phenethyl]-5-methyl-2-pyrazinecarboxamide', 'Tox21_110156_1', 'CCG-204710', 'DB01067', 'LP00621', 'NC00564', 'NSC-813218', 'SDCCGSBI-0050603.P003', 'IDI1_033819', 'Glipizide 100 microg/mL in Acetonitrile', 'NCGC00015462-01', 'NCGC00015462-02', 'NCGC00015462-03', 'NCGC00015462-04', 'NCGC00015462-05', 'NCGC00015462-06', 'NCGC00015462-08', 'NCGC00015462-09', 'NCGC00015462-10', 'NCGC00015462-11', 'NCGC00015462-12', 'NCGC00015462-14', 'NCGC00015462-23', 'NCGC00016802-01', 'NCGC00023748-03', 'NCGC00023748-04', 'NCGC00023748-05', 'NCGC00023748-06', 'NCGC00023748-07', 'NCGC00255522-01', 'NCGC00261306-01', '2-Pyrazinecarboxamide, N-[2-[4-[[[(cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-5-methyl-', 'AC-15789', 'SY009252', 'SBI-0050603.P002', 'EU-0100621', 'FT-0626714', 'FT-0659737', 'G0369', 'NS00009815', 'SW196549-3', 'D00335', 'Q3108899', 'SR-01000000010-2', 'SR-01000000010-5', 'W-107005', 'BRD-K12219985-001-04-8', 'BRD-K12219985-001-15-4', 'Z1575081877', 'Glipizide, European Pharmacopoeia (EP) Reference Standard', 'Glipizide, United States Pharmacopeia (USP) Reference Standard', 'Glipizide, Pharmaceutical Secondary Standard; Certified Reference Material', '1-cyclohexyl-3-(4-(2-(2-methylpyrazine-5-carboxamido)ethyl)phenylsulfonyl)urea', '1-Cyclohexyl-3-{{p=[2-[5-methylpyrazine-carboxamido)-ethyl]phenyl}sulphonyl}urea', ""N-(4-(.beta.-(5-Methylpyrazine-2-carboxamido)ethyl)benzenesulphonyl)-N'-cyclohexylurea"", '172964-66-8', 'N-(2-[4-(([(Cyclohexylamino)carbonyl]amino)sulfonyl)phenyl]ethyl)-5-methyl-2-pyrazinecarboxamide', 'glipizide', 'Glipizide', '29094-61-9']"	445.178375	1.80598	both	mcedrug	pluskal_fda_drugs_5005_G6_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'citric acid', 'Citric acid', '77-92-9']	192.027003	-1.2484999999999995	negative	mcedrug	pluskal_fda_drugs_5005_G6_id
VWOIKFDZQQLJBJ-DTQAZKPQSA-N	VWOIKFDZQQLJBJ	CCCCCOc1ccccc1C(=CSC)n1ccnc1	CCCCCOc1ccccc1/C(=C\SC)n1ccnc1	Neticonazole	['Neticonazole', '130726-68-0', 'Neticonazolum', 'Neticonazol', 'Neticonazole [INN]', '1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole', 'KVL61ZF9UO', 'DTXSID4057633', '1H-Imidazole, 1-[(1E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]-', 'Atolant', '(E)-1-(2-(Methylthio)-1-(o-(pentyloxy)phenyl)vinyl)imidazole', '(E)-1-(2-(Methylthio)-1-(2-(pentyloxy)phenyl)vinyl)-1H-imidazole', 'Neticonazolum [INN-Latin]', 'UNII-KVL61ZF9UO', 'Neticonazol [INN-Spanish]', 'starbld0000898', 'NETICONAZOLE [MI]', 'NETICONAZOLE [WHO-DD]', 'SCHEMBL150662', 'CHEMBL2107447', 'DTXCID5031422', 'CHEBI:135281', 'VWOIKFDZQQLJBJ-DTQAZKPQSA-N', 'EX-A5742', 'Tox21_113705', 'AKOS040754591', 'NCGC00249929-01', 'MS-24367', 'HY-106541', 'CAS-130726-68-0', 'CS-0026017', 'S5080', 'G12783', 'A888679', 'Q6999726', '1-{(E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazole', 'Neticonazole', 'Neticonazole', '130726-68-0']	302.145284	4.144680000000003	positive	mcedrug	pluskal_fda_drugs_5005_G6_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Citric acid (trisodium)', 'CS-B1704', 'HY-B2201', '68-04-2', 'citric acid', 'Citric acid (trisodium)', '68-04-2']	192.027003	-1.2484999999999995	missing	mcedrug	pluskal_fda_drugs_5005_G7_id
HYHMLYSLQUKXKP-UHFFFAOYSA-N	HYHMLYSLQUKXKP	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O	bempedoic acid	['bempedoic acid', 'ETC-1002', '738606-46-7', '8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid', 'Nexletol', 'ESP-55016', 'Nilemdo', 'ETC1002', 'Bempedoate', 'UNII-1EJ6Z6Q368', 'acido bempedoico', 'acide bempedoique', 'acidum bempedoicum', 'ETC 1002', 'ESP 55016', 'Bempedoic acid [USAN:INN]', '1EJ6Z6Q368', 'CHEBI:149601', 'ESP55016', 'MFCD18800820', 'ETC-1002;ESP-55016', 'NEXLIZET COMPONENT BEMPEDOIC ACID', 'Pentadecanedioic acid, 8-hydroxy-2,2,14,14-tetramethyl-', 'BEMPEDOIC ACID COMPONENT OF NEXLIZET', 'bempedoic-acid', 'Bempedoic acid|ESP-55016', 'Nexletol (TN)', 'Bempedoic acid (USAN/INN)', 'BEMPEDOIC ACID [INN]', 'BEMPEDOIC ACID [JAN]', 'BEMPEDOIC ACID [USAN]', 'SCHEMBL185768', 'GTPL8321', 'BEMPEDOIC ACID [WHO-DD]', 'CHEMBL3545313', 'C10AX15', 'HYHMLYSLQUKXKP-UHFFFAOYSA-N', 'DTXSID401027952', 'AMY31933', 'BCP16083', 'C19H36O5', 'EX-A1243', 'BEMPEDOIC ACID [ORANGE BOOK]', 's7953', 'AKOS027439916', 'CCG-267969', 'CS-3952', 'DB11936', 'AC-29040', 'AS-49804', 'HY-12357', 'SY244715', 'Bempedoic Acid(ETC-1002;ESP-55016)', 'NS00069642', 'D10691', 'N10681', 'A905695', 'Q27075007', '8-HYDROXY-2,2,14,14-TETRAMETHYLPENTADECANEDIOIC ACID;ETC-1002', 'bempedoic acid', 'Bempedoic acid', '738606-46-7']	344.256274	4.469900000000003	both	mcedrug	pluskal_fda_drugs_5005_G7_id
QQLKULDARVNMAL-UHFFFAOYSA-N	QQLKULDARVNMAL	C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1	C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1	Icotinib	['Icotinib', '610798-31-7', 'Conmana', 'BPI-2009', 'N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine', 'CHEMBL2087361', 'BPI2009', '9G6U5L461Q', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine', '(1,4,7,10)Tetraoxacyclododecino(2,3-g)quinazolin-4-amine, N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-', 'N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine', 'Lcotinib', 'UNII-9G6U5L461Q', 'C22H21N3O4', 'icotinib,BPI-2009H', 'ICOTINIB [WHO-DD]', 'GTPL7641', 'SCHEMBL5843603', 'DTXSID20209952', 'EX-A306', 'QQLKULDARVNMAL-UHFFFAOYSA-N', 'HMS3651F12', '4-((3-ethynylphenyl)amino)-6,7-benzo-12-crown-4-quinazoline', 'BCP21716', 'BPI 2009', 'BDBM50391089', 'HY-15164A', 'MFCD22124501', 'NSC800770', 's2922', 'AKOS030231301', 'CCG-264757', 'DB11737', 'NSC-800770', 'SB16602', 'NCGC00386224-06', 'AC-32044', 'AS-55948', 'FT-0701617', 'NS00072579', 'SW219698-1', 'D11251', 'A868809', 'Q16868421', '(3-Ethynyl-phenyl)(7,8,10,11,13,14-hexahydro-6,9,12,15-tetraoxa-1,3-diazacyclododeca[b]naphthalen-4-yl)-amine', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.0^{14,19]icosa-1(12),13,15,17,19-pentaen-18-amine', 'Icotinib', 'Icotinib', '610798-31-7']	391.153206	0.9899299999999998	both	mcedrug	pluskal_fda_drugs_5005_G7_id
UPSPUYADGBWSHF-UHFFFAOYSA-N	UPSPUYADGBWSHF	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	tolmetin	['tolmetin', '26171-23-3', '1-Methyl-5-p-toluoylpyrrole-2-acetic acid', 'Tolectin', 'Tolmetine', 'Tolmetinum', 'Tolmetina', 'Tolmetino', 'Tolmetina [DCIT]', 'McN-2559', '1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-', 'Tolmetine [INN-French]', 'Tolmetinum [INN-Latin]', 'Tolmetino [INN-Spanish]', 'MCN 2559', '2-(1-METHYL-5-(4-METHYLBENZOYL)-1H-PYRROL-2-YL)ACETIC ACID', '1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid', '5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid', '2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid', 'HSDB 3403', 'UNII-D8K2JPN18B', 'EINECS 247-497-2', 'D8K2JPN18B', 'Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico', 'Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl-', 'BRN 0485305', '2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid', 'CHEBI:71941', '1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid', 'CHEMBL1020', 'DTXSID2043951', '2-{1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetic acid', '5-22-06-00392 (Beilstein Handbook Reference)', '[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid', 'Tolmetine (INN-French)', 'Tolmetinum (INN-Latin)', 'Tolmetino (INN-Spanish)', '1-Methyl-5-p-toluoyl-pyrrole-2-acetic acid', 'Tolmetin (USAN/INN)', 'McN-2559-21-98', '(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetic acid', 'Tolmetin [USAN:INN:BAN]', 'Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico [Spanish]', 'Spectrum_000935', 'TOLMETIN [HSDB]', 'TOLMETIN [USAN]', 'TOLMETIN [INN]', 'TOLMETIN [JAN]', 'TOLMETIN [MI]', 'TOLMETIN [VANDF]', 'Prestwick0_000856', 'Prestwick1_000856', 'Prestwick2_000856', 'Prestwick3_000856', 'Spectrum2_001205', 'Spectrum3_000603', 'Spectrum4_000359', 'Spectrum5_001194', 'TOLMETIN [WHO-DD]', 'SCHEMBL3150', 'Oprea1_869397', 'BSPBio_000871', 'BSPBio_002106', 'KBioGR_000797', 'KBioSS_001415', 'BIDD:GT0468', 'DivK1c_000213', 'SPBio_000990', 'SPBio_002792', 'BPBio1_000959', 'GTPL7311', 'DTXCID0023951', 'KBio1_000213', 'KBio2_001415', 'KBio2_003983', 'KBio2_006551', 'KBio3_001606', 'M01AB03', 'M02AA21', 'NINDS_000213', 'HMS2090D06', 'HMS3886I03', 'BCP09085', 'HY-B1799', 'BDBM50295287', 'MFCD00599595', 's4832', 'AKOS015850645', 'CCG-267033', 'CS-W008734', 'DB00500', 'GS-6529', 'SB63879', 'IDI1_000213', 'NCGC00094796-03', '1-Methyl-5-p-toluoylpyrrole-2-aceticacid', 'SBI-0051537.P002', 'FT-0649942', 'FT-0675272', 'NS00008120', '1-methyl- 5-(p-toluoyl)pyrrole-2-acetic acid', 'C07149', 'D02355', 'EN300-6482019', 'A818238', '1-Methyl-5-(4-methylbenzoyl)pyrrole-2-acetic acid', 'J-504975', 'Q3992411', 'BRD-K82562631-236-02-0', 'BRD-K82562631-325-03-9', 'F6782-4251', 'Z1741975772', '[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid', '[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid #', '[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid(tolmetin)', 'TLT', 'Tolmetin (sodium dihydrate)', '64490-92-2', 'tolmetin', 'Tolmetin (sodium dihydrate)', '64490-92-2']	257.105193	1.97278	positive	mcedrug	pluskal_fda_drugs_5005_G7_id
ZBHXIWJRIFEVQY-IHMPYVIRSA-N	ZBHXIWJRIFEVQY	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1	Ceftiofur	['Ceftiofur', '80370-57-6', 'Ceftiofurum', 'Naxcel', 'Excenel', 'UNII-83JL932I1C', 'Ceftiofur crystalline free acid', 'Ceftiofurum [Latin]', 'DTXSID7046702', 'HSDB 7445', '83JL932I1C', 'DTXCID5026702', 'Ceftiofur (INN)', 'Ceftiofurum (Latin)', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-methyloxime), 2-furoate (ester)', 'CEFTIOFUR [INN]', 'CEFTIOFUR (MART.)', 'CEFTIOFUR [MART.]', 'Naxcel (veterinary)', 'CEFTIOFUR (EMA EPAR VETERINARY)', 'CEFTIOFUR [EMA EPAR VETERINARY]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo-, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo-, (6R,7R)-', 'Ceftiofur Free Acid', 'Naxcel [veterinary] (TN)', 'Ceftiofur [USAN:INN:BAN]', 'ExcedeSterile', 'NCGC00167543-01', 'Excede for SwineSterile', 'CEFTIOFUR [MI]', 'CEFTIOFUR [HSDB]', 'CEFTIOFUR [WHO-DD]', '(E)-Ceftiofur (>85%)', 'SCHEMBL332041', 'CHEMBL222913', 'HY-N7102', 'Tox21_112540', 'BDBM50103524', 's5356', 'AKOS015998831', 'CCG-269876', 'DB11485', 'CAS-80370-57-6', '(6R,7R)-7-', 'Ceftiofur 100 mug/mL in Acetonitrile/Water', 'CS-0081818', 'D07657', 'A839898', 'CEFTIOFUR CRYSTALLINE FREE ACID [GREEN BOOK]', 'BRD-K82960980-003-02-7', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[[2-furanyl(oxo)methyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-(furan-2-ylcarbonylsulfanylmethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(((2-FURANYLCARBONYL)THIO)METHYL)-8-OXO-, (6R-(6.ALPHA.,7.BETA.(Z)))-', 'Ceftiofur sodium', '104010-37-9', 'Ceftiofur monosodium salt', 'Ceftiofur sodium salt', 'CCRIS 7601', 'Ceftiofur natrium', 'U-64279E', 'Sodium ceftiofur', 'Ceftiofur sodium [USAN]', 'Ceftiofur (sodium)', 'CM 31-916', 'UNII-NHI34IS56E', 'NHI34IS56E', 'CM-31-916', 'CHEBI:31383', 'DTXSID30891706', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo-, monosodium salt, (6R-(6alpha,7beta(Z)))-', 'sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CEFTIOFUR SODIUM (MART.)', 'CEFTIOFUR SODIUM [MART.]', 'CEFTIOFUR SODIUM (USP MONOGRAPH)', 'CEFTIOFUR SODIUM [USP MONOGRAPH]', 'Ceftiflex', 'SODIUM (6R,7R)-7-(2-(2-AMINO-4-THIAZOLYL)GLYOXYLAMIDO)-3-(MERCAPTOMETHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE, 72-(Z)-(O-METHYLOXIME), 2-FUROATE (ESTER)', 'Sodium (6R,7R)-7-[2-(2-amino-4-thiazolyl)glyoxylamido]-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, 72-(Z)-(O-methyloxime), 2-furoate (ester)', 'Naxcel Sterile Powder', 'Ceftiofur sodium (TN)', 'Sodium (6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, 7(sup 2)-(Z)-(O-methyloxime), 2-furoate (ester)', 'Ceftiofur sodium (JAN/USAN)', 'CEFTIOFUR SODIUM [JAN]', 'Ceftiofur Sodium Sterile Powder', 'SCHEMBL2369906', 'CHEMBL2105998', 'DTXCID601030834', 'CEFTIOFUR NATRIUM [WHO-DD]', 'HY-B0898', 'MFCD01766184', 'CEFTIOFUR SODIUM [GREEN BOOK]', 'AKOS015994713', 'AKOS015998604', 'CEFTIOFUR MONOSODIUM SALT [MI]', 'KS-1164', 'D01682', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(((2-FURANYLCARBONYL)THIO)METHYL)-8-OXO-, MONOSODIUM SALT, (6R-(6.ALPHA.,7.BETA.(Z)))-', 'Monosodium  (6R,7R)-7-(((2-amino-4-thiazolyl)(methoxyimino)acethyl)amino)-3-(((2-furylcarbonyl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'Ceftiofur', 'Ceftiofur (sodium)', '104010-37-9']	523.029011	0.4909700000000007	both	mcedrug	pluskal_fda_drugs_5005_G7_id
CZKPOZZJODAYPZ-LROMGURASA-N	CZKPOZZJODAYPZ	NC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)N1	NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1	Eptifibatide	['Eptifibatide', '188627-80-7', 'Integrelin', 'Integrilin', 'Intrifiban', 'DTXSID7046673', 'UNII-NA8320J834', 'CHEBI:291902', 'NA8320J834', 'CHEMBL1174', 'Eptifibatide Accord (generic)', 'DTXCID5026673', 'HSDB 8313', 'C68-22', '148031-34-9', '2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid', 'L-Cysteinamide, N6-(aminoiminomethyl)-N2-(3-mercapto-1-oxopropyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-, cyclic (1-->6)-disulfide', 'N(6)-amidino-N(2)-(3-mercaptopropionyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide, cyclic(1-6)-disulfide', 'N(sup 6)-Amidino-N(sup 2)-(3-mercaptopropionyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide, cyclic(1-6)-disulfide', 'NCGC00167505-01', 'Eptifibatide Acetate', 'EPTIFIBATIDE (MART.)', 'EPTIFIBATIDE [MART.]', '[(3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid', '157630-07-4', '2-((3R,11S,17S,20S,25aS)-20-((1H-indol-3-yl)methyl)-3-carbamoyl-11-(4-guanidinobutyl)-1,9,12,15,18,21-hexaoxodocosahydro-1H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl)acetic acid', 'L-Cysteinamide, N6-(aminoiminomethyl)-N2-(3-mercapto-1-oxopropyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophy-L-prolyl-, cyclic (1-6)-disulfide', 'S(1),S(6)-cyclo[N(6)-carbamimidoyl-N(2)-(3-sulfanylpropanoyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide]', 'epifibatide', 'epifibratide', 'N(SUP 6)-AMIDINO-N(SUP 2)-(3-MERCAPTOPROPIONYL)-L-LYSYLGLYCYL-L-ALPHA-ASPARTYL-L-TRYPTOPHYL-L-PROLYL-L-CYSTEINAMIDE, CYCLIC(1-6)-DISULPHIDE', 'CAS-188627-80-7', 'EPTIFIBATIDE [INN]', '1248559-53-6', 'Eptifibatide [INN:BAN]', 'eptifibatidum', 'Eptifibatida', 'Sch-60936', '((3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo(2,1-g)(1,2,5,8,11,14,17,20)dithiahexaazacyclotricosin-17-yl)acetic acid', 'S(1),S(6)-cyclo(N(6)-carbamimidoyl-N(2)-(3-sulfanylpropanoyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide)', 'Eptifibatide acetate?', 'HS-2011', 'EPTIFIBATIDE [MI]', 'EPTIFIBATIDE [USAN]', 'EPTIFIBATIDE [VANDF]', 'SCHEMBL15781', 'EPTIFIBATIDE [WHO-DD]', 'GTPL6585', 'EPTIFIBATIDE [EMA EPAR]', 'B01AC16', 'CZKPOZZJODAYPZ-LROMGURASA-N', 'EPTIFIBATIDE [ORANGE BOOK]', 'EX-A3111', 'HY-B0686', 'Mpr-Har-Gly-Asp-Trp-Pro-Cys-NH2', 'Tox21_112503', 'BDBM50092098', 'AKOS015895205', 'AKOS025147403', 'Tox21_112503_1', 'CCG-270517', 'NCGC00167505-03', 'NCGC00263524-01', '7H-Pyrrolo(2,1-g)(1,2,5,8,11,14,17,20)dithiahexaazacyclotricosine-17-acetic acid, 3-(aminocarbonyl)-11-(4-((aminoiminomethyl)amino)butyl)docosahydro-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxo-, (3R,11S,17S,20S,25aS)-', 'C73610', 'Q2295855', 'Z2241982440', '[22-Carbamoyl-14-(4-guanidino-butyl)-5-(1H-indol-3-ylmethyl)-4,7,10,13,16,24-hexaoxo-docosahydro-19,20-dithia-3a,6,9,12,15,23-hexaaza-cyclopentacyclotricosen-8-yl]-acetic acid (C68-22, eptifibatide)', '2-((3R,11S,17S,20S,25aS)-20-((1H-indol-3-yl)methyl)-3-carbamoyl-11-(4-guanidinobutyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2]dithia[5,8,11,14,17,20]hexaazacyclotricosin-17-yl)acetic acid', '2-[(3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxo-docosahydro-1H-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-17-yl]acetic acid', 'L-Cysteinamide, N6-(aminoiminomethyl)-N2-(3-mercapto-1-oxopropyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophy-L-prolyl-, cyclic(1-6)-disulfide', 'L-Cysteinamide,N6-(aminoiminomethyl)-N2-(3-mercapto-1-oxopropyl)-L-lysylglycyl-L-|A-aspartyl-L-tryptophyl-L-prolyl-, cyclic (1 inverted exclamation marku6)-disulfide', 'Eptifibatide', 'Eptifibatide', '188627-80-7']	831.315614	-2.537530000000001	both	mcedrug	pluskal_fda_drugs_5005_G7_id
IKIIZLYTISPENI-ZFORQUDYSA-N	IKIIZLYTISPENI	O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O	O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Baicalin	['Baicalin', '21967-41-9', 'Baicalein 7-O-glucuronide', '7-D-Glucuronic acid-5,6-dihydroxyflavone', 'CHEBI:2981', 'Baicalein 7-glucuronide', 'MFCD00134418', '347Q89U4M5', '5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid', 'CHEMBL485818', 'UNII-347Q89U4M5', '5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide', 'Baicalein 7-O-.beta.-D-glucuronide', 'beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl', '(2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid', 'BAICALEIN 7-O-BETA-D-GLUCURONIDE', '5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid', '5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl |A-D-Glucopyranosiduronic Acid', 'BAICALEIN 7-O-GLUCURONIDE (USP-RS)', 'BAICALEIN 7-O-GLUCURONIDE [USP-RS]', 'baikalin', 'Baicaloside', 'Baicalin,(S)', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', '0XE', 'Baicalin, 95%', '(2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid', 'BAICALIN [INCI]', '7-D-glucuronic acid-5,6-dihydroxy-flavone', 'BAICALIN [VANDF]', 'Baicalein-7-D-glucuronide', 'BAICALIN [WHO-DD]', '31564-28-0', 'SCHEMBL285082', 'Baicalein 7-beta-D-glucuronide', 'Baicalein 7-O-b-D-glucuronide', 'TJN-151', 'IKIIZLYTISPENI-ZFORQUDYSA-N', 'DTXSID701346569', 'BAICALIN 7-B-D-GLUCURONIDE', 'Baicalin, >=99.0% (HPLC)', 'HY-N0197', 'BDBM50242173', 'AKOS007930529', 'AKOS015955933', 'Baicalin 1000 microg/mL in Methanol', 'AC-7990', 'AM84780', 'CCG-214128', 'CS-5302', 'Baicalein 7-beta-D-glucopyranosiduronate', 'NCGC00386028-03', '(2S,3S,4S,5R,6S)-6-(5,6-DIHYDROXY-4-OXO-2-PHENYL-CHROMEN-7-YL)OXY-3,4,5-TRIHYDROXY-OXANE-2-CARBOXYLIC ACID', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', '1ST40031', 'AS-13226', 'PD132941', 'NS00097648', 'A815791', 'J-013512', 'Q-100275', 'Q2879368', 'BRD-K49962337-001-01-1', 'Baicalin, European Pharmacopoeia (EP) Reference Standard', '5,6,7-Trihydroxyflavone-7-O-.beta.-D-glucopyranosideuronic acid', '(2S,3S,4S,5R,6R)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid', '(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylicacid', '.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,6-DIHYDROXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL', 'Baicalin', 'Baicalin', '21967-41-9']	446.084911	-1.1535799999999998	both	mcedrug	pluskal_fda_drugs_5005_G7_id
VWOIKFDZQQLJBJ-DTQAZKPQSA-N	VWOIKFDZQQLJBJ	CCCCCOc1ccccc1C(=CSC)n1ccnc1	CCCCCOc1ccccc1/C(=C\SC)n1ccnc1	Neticonazole	['Neticonazole', '130726-68-0', 'Neticonazolum', 'Neticonazol', 'Neticonazole [INN]', '1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole', 'KVL61ZF9UO', 'DTXSID4057633', '1H-Imidazole, 1-[(1E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]-', 'Atolant', '(E)-1-(2-(Methylthio)-1-(o-(pentyloxy)phenyl)vinyl)imidazole', '(E)-1-(2-(Methylthio)-1-(2-(pentyloxy)phenyl)vinyl)-1H-imidazole', 'Neticonazolum [INN-Latin]', 'UNII-KVL61ZF9UO', 'Neticonazol [INN-Spanish]', 'starbld0000898', 'NETICONAZOLE [MI]', 'NETICONAZOLE [WHO-DD]', 'SCHEMBL150662', 'CHEMBL2107447', 'DTXCID5031422', 'CHEBI:135281', 'VWOIKFDZQQLJBJ-DTQAZKPQSA-N', 'EX-A5742', 'Tox21_113705', 'AKOS040754591', 'NCGC00249929-01', 'MS-24367', 'HY-106541', 'CAS-130726-68-0', 'CS-0026017', 'S5080', 'G12783', 'A888679', 'Q6999726', '1-{(E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1H-imidazole', 'Neticonazole (hydrochloride)', '130773-02-3', 'Neticonazole', 'Neticonazole (hydrochloride)', '130773-02-3']	302.145284	4.144680000000003	positive	mcedrug	pluskal_fda_drugs_5005_G7_id
OGBUMNBNEWYMNJ-UHFFFAOYSA-N	OGBUMNBNEWYMNJ	CCCCCCCCCCCCCCCCCCOCC(O)CO	CCCCCCCCCCCCCCCCCCOCC(O)CO	BATYL ALCOHOL	['BATYL ALCOHOL', 'Batilol', '544-62-7', '1-O-Octadecylglycerol', 'Stearyl monoglyceride', '3-octadecoxypropane-1,2-diol', 'Batilolum', '3-(octadecyloxy)propane-1,2-diol', '1,2-Propanediol, 3-(octadecyloxy)-', '3-(Octadecyloxy)-1,2-propanediol', 'Glycerol 1-octadecyl ether', 'Batilol [INN]', 'Batylol', 'Glyceryl-1-octadecyl ether', 'Glycerol monooctadecyl ether', 'C18:0 Glyceryl 1-ether', 'Glycerine 1-monostearyl ether', 'Monooctadecyl ether of glycerol', '3-octadecyloxypropane-1,2-diol', '68990-53-4', 'NSC 284200', '1-O-Octadecyl-rac-glycerol', 'Batyl alcohol;Batilol', '1-(Octadecyloxy)-2,3-dihydroxypropane', 'CHEBI:34117', 'Glycerol octadecyl ether', 'NSC284200', '4-Oxadocosane-1,2-diol', 'NSC-284200', '3-Octadecyloxy-1,2-propanediol', 'DTXSID0047799', '.alpha.-Octadecylether of glycerol', '39YR661C4U', 'Glycerides, C14-22 mono-', 'NCGC00095748-01', 'Batylalcohol', 'C14-22 Monoglycerides', '1, 3-(octadecyloxy)-', 'WLN: Q1YQ1O18', 'DTXCID508956', 'MONOGLYCERIDES (125 MG)H1D2320.963MG/MG(AI)', 'Batilolum [INN-Latin]', 'dl-Batyl alcohol', 'CAS-544-62-7', 'alpha-Octadecylether of glycerol', 'EINECS 208-874-7', 'BRN 1725677', 'Bathyl alcohol', 'Batil alcohol', 'UNII-39YR661C4U', 'AI3-18451', 'DL-Batylalcohol', 'Batyl alcohol, 99%', 'Spectrum_001658', 'Spectrum2_001609', 'Spectrum3_000738', 'Spectrum4_001778', 'Spectrum5_000395', 'BATILOL [WHO-DD]', 'C18:0 Glyceryl 1-ethe', 'BATYL ALCOHOL [MI]', 'BATYL ALCOHOL [INCI]', 'BSPBio_002296', 'KBioGR_002296', 'KBioSS_002138', '4-01-00-02758 (Beilstein Handbook Reference)', 'DivK1c_001035', 'SCHEMBL117051', 'SPECTRUM1503983', 'SPBio_001617', 'rac-Glycerol 1-octadecyl ether', 'CHEMBL1482516', 'Glycerol alpha-Monostearyl Ether', 'rac- 1-O-N-Octadecyl glycerol', 'HMS503O11', 'KBio1_001035', 'KBio2_002138', 'KBio2_004706', 'KBio2_007274', 'KBio3_001516', 'OGBUMNBNEWYMNJ-UHFFFAOYSA-', 'NSC8716', 'NINDS_001035', 'NSC-8716', '01503944_BATYL', 'Tox21_111515', 'BDBM50535055', 'CCG-38893', 'MFCD00004720', 'AKOS015901733', 'Tox21_111515_1', 'CS-W011891', 'HY-W011175', 'SDCCGMLS-0066743.P001', 'IDI1_001035', 'NCGC00095748-02', 'NCGC00095748-04', 'AS-13696', 'NCI60_002329', 'B1202', 'NS00013390', 'S3982', 'D81795', 'A830196', 'SR-05000002606', '(+/-)-3-(OCTADECYLOXY)-1,2-PROPANEDIOL', 'SR-05000002606-1', 'W-105620', 'Q27115823', '1040243-48-8', 'InChI=1/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3', 'BATYL ALCOHOL', 'Batilol', '544-62-7']	344.329045	5.617700000000006	missing	mcedrug	pluskal_fda_drugs_5005_G8_id
UVIQSJCZCSLXRZ-UBUQANBQSA-N	UVIQSJCZCSLXRZ	CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cnccc4)=CCC32)C1	CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cnccc4)=CC[C@@H]32)C1	Abiraterone acetate	['Abiraterone acetate', '154229-18-2', 'Zytiga', 'CB7630', 'Yonsa', 'CB-7630', 'CB 7630', 'UNII-EM5OCB9YJ6', 'EM5OCB9YJ6', 'Abiraterone acetate [USAN]', '17-(3-Pyridyl)-5,16-androstadien-3beta-acetate', 'NSC-748121', 'NSC-749227', 'DTXSID3049043', 'CHEBI:68639', 'JNJ-212082', '17-(pyridin-3-yl)androsta-5,16-dien-3beta-yl acetate', 'Abiraterone acetate (Standard)', '[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', 'ABIRATERONE (AS ACETATE)', 'DTXCID4028969', 'NSC 748121', 'NSC 749227', '(3S,8R,9S,10R,13S,14S)-10,13-DIMETHYL-17-(PYRIDIN-3-YL)-2,3,4,7,8,9,10,11,12,13,14,15-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE', '(3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate', '3beta-17-(3-Pyridyl)androsta-5,16-dien-3-ol Acetate', 'ABIRATERONE ACETATE (MART.)', 'ABIRATERONE ACETATE [MART.]', 'ABIRATERONE ACETATE (USP-RS)', 'ABIRATERONE ACETATE [USP-RS]', '17-(3-Pyridyl)androsta-5, acetate', 'Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, acetate (ester), (3beta)-', 'ABIRATERONE ACETATE (USP MONOGRAPH)', 'ABIRATERONE ACETATE [USP MONOGRAPH]', 'Androsta-5, 17-(3-pyridinyl)-, 3-acetate,', 'MFCD00934213', 'abiraterone-acetate', 'NCGC00186462-01', '3S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol, 3-acetate', 'Abiraterone  Acetate', 'Abiraterone  Acotate', 'Zytiga (TN)', 'Abiraterone (acetate)', 'Abiraterone acetate- Bio-X', 'SCHEMBL93715', 'MLS006010090', 'CHEMBL271227', 'GTPL9288', 'Abiraterone acetate (JAN/USP)', 'ABIRATERONE ACETATE [MI]', 'ABIRATERONE ACETATE [JAN]', 'EX-A107', 'UVIQSJCZCSLXRZ-UBUQANBQSA-N', 'ABIRATERONE ACETATE [VANDF]', 'BCP02949', 'Tox21_113589', 'ABIRATERONE ACETATE [WHO-DD]', 'BDBM50407398', 'BR9004', 'HY-75054R', 'NSC748121', 'NSC749227', 's2246', 'Abiraterone acetate, >=98% (HPLC)', 'AKOS015896502', 'CS-0544', 'DS-2007', 'JNJ 212082', 'JNJ-2012082', 'ABIRATERONE ACETATE [ORANGE BOOK]', 'NCGC00379022-06', 'AC-25760', 'BA164133', 'BR9004-1', 'HY-75054', 'SMR004701235', 'AKEEGA COMPONENT ABIRATERONE ACETATE', 'CAS-154229-18-2', 'CS-0694903', 'ABIRATERONE ACETATE COMPONENT OF AKEEGA', 'D09701', '3b-acetoxy-17-(3-pyridyl)androsta-5,16-diene', 'EN300-7479171', '17-(3-Pyridyl)-5,16-androstadien-3-b-acetate', 'A809510', '3beta-Acetoxy-17-(3-pyridyl)androsta-5,16-diene', 'W-201385', 'BRD-K24048528-001-02-5', 'Q27888393', '(3S)-3-Acetoxy-17-(pyridin-3-yl)androsta-5,16-diene', 'Z1741979782', '(3?)-17-(3-Pyridinyl)androsta-5,16-dien-3-yl acetate', '(3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol Acetate', '(3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol acetate (ester)', 'Abiraterone acetate, United States Pharmacopeia (USP) Reference Standard', 'ANDROSTA-5,16-DIEN-3-OL, 17-(3-PYRIDINYL)-, ACETATE (ESTER), (3.BETA.)-', '(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-yl acetate', '(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate', '[(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate', '[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate', 'Abiraterone acetate; CB 7630; Zytiga; (3beta)-17-(3-Pyridinyl)-androsta-5,16-dien-3-ol Acetate (Ester); (3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-yl acetate', 'acetic acid [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester', 'Abiraterone acetate', 'Abiraterone acetate', '154229-18-2']	391.251129	5.914690000000006	positive	mcedrug	pluskal_fda_drugs_5005_G8_id
BUJAGSGYPOAWEI-UHFFFAOYSA-N	BUJAGSGYPOAWEI	Cc1c(NC(=O)C(C)N)c(C)ccc1	Cc1c(NC(=O)C(C)N)c(C)ccc1	tocainide	"['tocainide', '41708-72-9', '2-AMINO-N-(2,6-DIMETHYLPHENYL)PROPANAMIDE', 'Alanyl-2,6-xylidide', 'Tocainidum', 'Tocainida', 'Tocainidum [INN-Latin]', 'Tocainida [INN-Spanish]', ""2-Amino-2',6'-propionoxylidide"", 'Tonocard', 'W-36095', '2-Amino-N-(2,6-dimethylphenyl)propionamid', 'Propanamide, 2-amino-N-(2,6-dimethylphenyl)-', 'N-(2,6-dimethylphenyl)alaninamide', ""2',6'-Propionoxylidide, 2-amino-"", '27DXO59SAN', 'CHEBI:9611', '76213-25-7', '41708-72-9 (free base)', 'Astra W 36095', 'SMR000466388', 'Tocainide (USAN/INN)', 'EINECS 255-505-0', 'UNII-27DXO59SAN', 'BRN 2416564', 'Tocainide [USAN:INN:BAN]', 'TOCAINIDE [INN]', 'TOCAINIDE [MI]', 'TOCAINIDE [USAN]', 'Prestwick0_001027', 'Prestwick1_001027', 'Prestwick2_001027', 'Prestwick3_001027', 'TOCAINIDE [VANDF]', 'TOCAINIDE [MART.]', 'TOCAINIDE [WHO-DD]', 'CHEMBL1762', '(-)-2-Amino-N-(2,6-dimethylphenyl)propanamide', 'SCHEMBL15761', 'W 36095', 'BSPBio_001213', 'MLS000759525', 'MLS001423966', 'SPBio_003074', 'BPBio1_001335', 'GTPL7309', 'DTXSID9040766', 'BUJAGSGYPOAWEI-UHFFFAOYSA-N', 'HMS2051G06', 'HMS2232D16', 'HMS3393G06', 'HY-B1798', 'MFCD00072010', 'MFCD00941502', 'AKOS009044713', 'CCG-100842', 'DB01056', 'NC00092', 'SDCCGSBI-0633699.P001', 'NCGC00162129-01', 'NCGC00162129-02', 'NCGC00162129-03', 'NCGC00162129-04', 'NCGC00162129-09', 'AC-16017', 'AS-47668', 'AB00514717', 'CS-0013837', 'FT-0754302', 'NS00009050', '2-Amino-N-(2,6-dimethylphenyl)propanamide #', 'C07142', 'D06172', 'F15117', '2-amino-N-(2,6-dimethylphenyl)propanimidic acid', 'AB00514717-06', 'AB00514717_08', 'EN300-6499518', 'Q757058', 'BRD-A92670106-003-03-9', 'Propanamide, 2-amino-N-(2,6-dimethylphenyl)-, (-)-', '53984-26-2', 'Tocainide (hydrochloride)', '71395-14-7', 'tocainide', 'Tocainide (hydrochloride)', '71395-14-7']"	192.126263	1.0991099999999996	positive	mcedrug	pluskal_fda_drugs_5005_G8_id
MDLAAYDRRZXJIF-UHFFFAOYSA-N	MDLAAYDRRZXJIF	OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	PENFLURIDOL	['PENFLURIDOL', '26864-56-2', 'Semap', '1-(4,4-bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol', 'TLP-607', 'Penfluridolum', 'McN-JR-16,341', 'R-16341', 'Micefal', '1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol', '1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol', 'R 16341', 'NSC-759179', 'CHEMBL47050', '4-Piperidinol, 1-(4,4-bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)-', '25TLU22Q8H', 'DTXSID5049021', 'MCN-JR-16341', 'R 16,341', 'MFCD00866714', '4-Piperidinol, 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-', 'NCGC00165865-01', 'C28H27ClF5NO', 'DTXCID6028947', 'Penfluridolum [INN-Latin]', '1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3(trifluoromethyl)phenyl]-4-piperidinol', '4-Piperidinol,1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-', 'CAS-26864-56-2', 'EINECS 248-074-5', 'BRN 1558826', 'UNII-25TLU22Q8H', 'Longoperidol', 'Penfluridol [USAN:INN:BAN]', '1-(4,4-BIS(P-FLUOROPHENYL)BUTYL)-4-(4-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-4-PIPERIDINOL', '1-[4,4-Bis(p-fluorophenyl)butyl]-4-(4-chloro-.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-4-piperidinol', 'Penfluridol; 1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol; 1-[4,4-bis(p-fluorophenyl)butyl]-4-(4-chloro-?,?,?-trifluoro-m-tolyl)-4-piperidinol; 1-(4,4-bis(4-fluorophenyl)butyl)-4-hydroxy-4-(3-trifluoromethyl-4-chlorophenyl)piperidine; R-16341', 'Semap (TN)', 'PENFLURIDOL [MI]', 'PENFLURIDOL [INN]', 'PENFLURIDOL [JAN]', 'Penfluridol (USAN/INN)', 'PENFLURIDOL [USAN]', 'R16341', 'PENFLURIDOL [MART.]', 'SCHEMBL93939', 'PENFLURIDOL [WHO-DD]', '1-(4,4-Bis(p-fluorophenyl)butyl)-4-(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)-4-piperidinol', '5-21-02-00409 (Beilstein Handbook Reference)', 'MLS004774011', 'CHEBI:92278', 'HMS3264L13', 'HMS3652G22', 'Pharmakon1600-01505691', 'BCP03695', 'HY-B1077', 'Tox21_113546', 'BDBM50026066', 'NSC759179', 'PDSP1_000470', 'PDSP2_000468', 'AKOS005065828', 'Tox21_113546_1', 'BCP9000014', 'CCG-269878', 'CS-4633', 'DB13791', 'KS-5104', 'NSC 759179', 'Penfluridol, >=97% (HPLC), powder', 'NCGC00165865-02', 'NCGC00165865-03', '4-Piperidinol, 1-(4,4-bis(p-fluorophenyl)butyl)-4-(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)-', '4-Piperidinol, 4-(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)-1-(4,4-bis(p-fluorophenyl)butyl)-', 'AC-15413', 'SMR003500704', 'BCP0726000159', 'SBI-0206898.P001', 'NS00002358', 'P2076', 'S4151', 'SW219540-1', 'D02630', 'AB01566919_01', 'A818637', 'L001145', 'SR-05000001779', 'Q2149707', 'SR-05000001779-1', 'W-107147', 'BRD-K15409150-001-01-7', '1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloranyl-3-(trifluoromethyl)phenyl]piperidin-4-ol', '1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-piperidin-4-ol', '1-[4,4-Bis-(4-fluoro-phenyl)-butyl]-4-(4-chloro-3-trifluoromethyl-phenyl)-piperidin-4-ol', '1-[4,4-Bis(p-flurophenyl)butyl]-4-(4-chloro-.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-4-piperidinol', '4-Piperidinol, 4-(4-chloro-.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-1-(4,4-bis(p-fluorophenyl)butyl)-', 'PENFLURIDOL1-[4,4-Bis-(4-fluoro-phenyl)-butyl]-4-(4-chloro-3-trifluoromethyl-phenyl)-piperidin-4-ol', 'PENFLURIDOL', 'Penfluridol', '26864-56-2']	523.170133	7.313860000000007	both	mcedrug	pluskal_fda_drugs_5005_G8_id
XGALLCVXEZPNRQ-UHFFFAOYSA-N	XGALLCVXEZPNRQ	COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	Gefitinib	"['Gefitinib', '184475-35-2', 'Iressa', 'ZD1839', 'Irressat', 'N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine', 'gefitinib (zd1839)', 'ZD 1839', 'ZD-1839', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine', 'gefitinibum', 'CCRIS 9011', 'UNII-S65743JHBS', 'Gefitinib (GMP)', 'NSC-759856', 'N-(3-Chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine', 'S65743JHBS', 'DTXSID8041034', 'CHEBI:49668', ""4-(3'-Chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline"", 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine', 'MFCD04307832', 'CHEMBL939', 'DTXCID6021034', 'NSC715055', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine', 'NSC 759856', 'Gefitinib [USAN]', 'NCGC00159455-02', 'GEFITINIB (MART.)', 'GEFITINIB [MART.]', 'N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine', '3-Chloro-4-Fluoro-N-[(4z)-7-Methoxy-6-(3-Morpholin-4-Ylpropoxy)quinazolin-4(1h)-Ylidene]aniline', 'C22H24ClFN4O3', 'GEFITINIB (EP MONOGRAPH)', 'GEFITINIB [EP MONOGRAPH]', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-', 'Iressa(TM)', 'IRE', 'Iressa (TN)', 'CAS-184475-35-2', 'SR-00000000262', 'Gefitinib (JAN/USAN/INN)', 'Gefitinib [USAN:INN:BAN]', 'Gefitini; Iressa', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine', 'gefitinib (iressa)', 'Iressa (AstraZeneca)', 'nchembio866-comp14', 'Kinome_3321', 'Kinome_3322', 'GEFITINIB [INN]', 'GEFITINIB [JAN]', 'GEFITINIB [MI]', 'GEFITINIB [VANDF]', 'GEFITINIB [WHO-DD]', 'SCHEMBL7866', 'Gefitinib,ZD-1839,Iressa', 'GEFITINIB [EMA EPAR]', 'KBioSS_002241', 'MLS003899193', 'CU-00000000396-1', 'BDBM5447', 'cid_123631', 'GTPL4941', 'GEFITINIB [ORANGE BOOK]', 'Gefitinib, >=98% (HPLC)', 'L01XE02', 'BCPP000221', 'HMS2089B19', 'HMS3244M21', 'HMS3244M22', 'HMS3244N21', 'HMS3295A21', 'HMS3413H08', 'HMS3654A07', 'HMS3677H08', 'HMS3714A05', 'HMS3748E17', 'Pharmakon1600-01502274', 'BCP01365', 'Tox21_111683', 'HY-50895G', 'NSC759856', 'NSC800105', 's1025', 'AKOS000280752', 'Tox21_111683_1', 'AB20814', 'AC-1556', 'BCP9000718', 'CCG-220642', 'CS-0124', 'DB00317', 'KS-1204', 'NSC-715055', 'NSC-800105', '4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-(3-morpholinopropoxy)quinazoline', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-4-morpholin)propoxy)-', '6-(3-morpholinopropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine', 'NCGC00159455-03', 'NCGC00159455-04', 'NCGC00159455-05', 'NCGC00159455-06', 'NCGC00159455-08', 'NCGC00159455-09', 'NCGC00159455-14', 'BCB03_000781', 'BG164498', 'HY-50895', 'SMR002204119', 'SY002154', 'AM20090619', 'CS-0622782', 'FT-0602325', 'G0546', 'NS00006312', 'SW199108-4', 'D01977', 'EN300-123024', 'G-4408', 'K00240', 'AB01273954-01', 'AB01273954-02', 'AB01273954-03', 'AB01273954_04', 'A812870', 'Q417824', 'Q-201149', 'SR-00000000262-2', 'SR-00000000262-3', 'Gefitinib, EuropePharmacopoeia (EP) Reference Standard', 'Z1546610485', ""4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)-quinazoline"", 'Gefitinib for system suitability, EuropePharmacopoeia (EP) Reference Standard', '(3-CHLORO-4-FLUORO-PHENYL)-[7-METHOXY-6-(3-MORPHOLIN-4-YL-PROPOXY)-QUINAZOLIN-4-YL]-AMINE', 'Gefitinib', 'Gefitinib', '184475-35-2']"	446.152097	2.1611400000000005	both	mcedrug	pluskal_fda_drugs_5005_G8_id
YVNQAIFQFWTPLQ-UHFFFAOYSA-O	YVNQAIFQFWTPLQ	CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cc(S(=O)(=O)O)ccc4)C=C3C)c3c(C)cc(N(CC)Cc4cc(S(=O)(=O)O)ccc4)cc3)cc2)cc1	CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cc(S(=O)(=O)O)ccc4)C=C3C)c3c(C)cc(N(CC)Cc4cc(S(=O)(=O)O)ccc4)cc3)cc2)cc1	DNGMCANIVMBBIY-UHFFFAOYSA-O	['DNGMCANIVMBBIY-UHFFFAOYSA-O', 'PD119337', 'NS00040862', 'Brilliant blue G-250', 'sodium;3-[[4-[(E)-[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate', 'HY-D0014', 'Brilliant blue G 250, CI 42655', 'Brilliant blue G-250, CI 42655', 'Brilliant Blue Sodium Salt, CI 42655', 'CS-0009910', 'C-7200', 'C-7201', 'C-7205', '6104-58-1', 'DNGMCANIVMBBIY-UHFFFAOYSA-O', 'Brilliant blue G-250', '6104-58-1']	832.308469	7.555010000000008	positive	mcedrug	pluskal_fda_drugs_5005_G8_id
KBUZBQVCBVDWKX-UHFFFAOYSA-N	KBUZBQVCBVDWKX	CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21	CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21	emedastine	['emedastine', '87233-61-2', 'Emadine', 'Emedastine [INN]', 'Emedastina', 'Emedastinum', 'Emedastinum [INN-Latin]', 'Emedastina [INN-Spanish]', '1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1h-benzo[d]imidazole', '1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole', 'Emedastine (INN)', '1-(2-Ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole', 'Emadine (TN)', 'CHEMBL594', '1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole', '9J1H7Y9OJV', 'CHEBI:4779', '1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole', '1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazole', 'Emedastine [INN:BAN]', 'C17H26N4O', 'NCGC00181341-01', 'UNII-9J1H7Y9OJV', '1-Methyl-4-(1-(2-ethoxyethyl)-1H-benzimidazo)-2-yl)(1,4)diazepane', 'EMEDASTINE [MI]', 'EMEDASTINE [VANDF]', 'EMEDASTINE [WHO-DD]', 'SCHEMBL29770', 'EMEDASTINE [EMA EPAR]', 'GTPL7174', 'DTXSID7048243', 'HMS3886O14', 'AMY25237', 'BCP20085', 'EX-A1371', '1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole', 'BDBM50019624', 'MFCD00865647', 's5659', 'AKOS037515523', 'CCG-267493', 'DB01084', '1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-', 'AC-35544', 'BS-17691', 'HY-108411', 'CS-0028590', 'NS00008992', 'C07785', 'D07890', 'D81889', 'EN300-22848873', 'L001093', 'Q5370305', 'BRD-K15010214-313-01-6', '1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl) benzimidazole', '1-methyl-4-(1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)[1,4]diazepane', 'emedastine', 'Emedastine', '87233-61-2']	302.210661	1.4056700000000004	positive	mcedrug	pluskal_fda_drugs_5005_G8_id
AOCCBINRVIKJHY-UHFFFAOYSA-N	AOCCBINRVIKJHY	CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O	CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O	carmofur	['carmofur', '61422-45-5', 'HCFU', 'Mifurol', '1-Hexylcarbamoyl-5-fluorouracil', '1(2H)-Pyrimidinecarboxamide, 5-fluoro-N-hexyl-3,4-dihydro-2,4-dioxo-', '5-fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamide', 'NSC-758963', '5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide', 'HA82M3RAB2', 'DTXSID2045941', 'Yamaful', '1-(n-hexylcarbamoyl)-5-fluorouracil', 'NCGC00095165-01', 'C11H16FN3O3', 'DTXCID0025941', 'Carmofurum', 'Carmofur [INN:JAN]', 'Carmofurum [INN-Latin]', 'Hexylcarbamoyl fluorouracil', 'SMR000466363', 'Mifurol (TN)', 'CAS-61422-45-5', 'CCRIS 2759', 'Uracil, 5-fluoro-1-hexylcarbamoyl-', 'UNII-HA82M3RAB2', 'BRN 0888898', 'Carmofure', 'Yamafur', 'HCFU; Mifurol', 'Carmofur,(S)', '5-fluoro-1-(n-hexylcarbamoyl)uracil', 'CPD000466363', 'CARMOFUR [INN]', 'CARMOFUR [JAN]', 'CARMOFUR [MI]', 'Spectrum2_000026', 'Spectrum3_001960', 'Carmofur (JP17/INN)', '2,4-Dioxo-5-fluoro-N-hexyl-1,2,3,4-tetrahydro-1-pyrimidinecarboxamide', '2,4-Dioxo-5-fluoro-N-hexyl-3,4-dihydro-1(2H)-pyrimidinecarboxamidme', '5-Fluoro-N-hexyl-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinecarboxamide', 'CARMOFUR [MART.]', 'CARMOFUR [WHO-DD]', '1-Pyrimidinecarboxamide, 1,2,3,4-tetrahydro-2,4-dioxo-5-fluoro-N-hexyl-', 'SCHEMBL8037', 'BSPBio_003560', '5-24-06-00277 (Beilstein Handbook Reference)', 'MLS000759482', 'MLS000759483', 'MLS001423992', 'SPECTRUM1505317', 'SPBio_000091', 'CHEMBL460499', '5-Fluoro-1-hexylcarbamoyluracil', 'CHEBI:31360', 'KBio3_002882', 'AOCCBINRVIKJHY-UHFFFAOYSA-N', 'HMS1922D08', 'HMS2051G12', 'HMS3393G12', 'HMS3654F13', 'HMS3712P11', 'Pharmakon1600-01505317', '5-Fluoro-1-(hexylcarbamoyl)uracil', 'AMY33448', 'BCP21373', 'HY-B0182', 'Tox21_111464', 'BDBM50431275', 'CCG-39700', 'MFCD00866284', 'NSC758963', 's1289', 'Carmofur, >=98% (HPLC), powder', '1(2H)-Pyrimidinecarboxamide, 3,4-dihydro-2,4-dioxo-5-fluoro-N-hexyl-', 'AKOS015906778', 'Tox21_111464_1', 'CS-2064', 'DB09010', 'NC00116', 'NSC 758963', 'NCGC00095165-02', 'NCGC00095165-03', 'NCGC00095165-04', 'NCGC00095165-05', 'NCGC00095165-07', 'NCGC00095165-16', 'NCGC00177991-01', 'AC-12465', 'BC164286', 'BS-17210', 'SBI-0207040.P001', 'C2663', 'FT-0601619', 'NS00068612', 'SW197496-2', 'C75879', 'D01784', 'AB00698319-04', 'AB00698319_06', 'AB00698319_07', 'A833212', 'SR-01000763370', '5-fluoro-N-hexyl-2,4-dioxo-1-pyrimidinecarboxamide', 'Q5043732', 'SR-01000763370-3', 'BRD-K11630072-001-06-6', '5-fluoranyl-N-hexyl-2,4-bis(oxidanylidene)pyrimidine-1-carboxamide', 'carmofur', 'Carmofur', '61422-45-5']	257.11757	2.61348	missing	mcedrug	pluskal_fda_drugs_5005_G8_id
VYGQUTWHTHXGQB-FFHKNEKCSA-N	VYGQUTWHTHXGQB	CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	retinyl palmitate	['retinyl palmitate', 'VITAMIN A PALMITATE', '79-81-2', 'Retinol palmitate', 'Retinol, hexadecanoate', 'all-trans-Retinyl palmitate', 'Arovit', 'Optovit-A', 'Retinyl hexadecanoate', 'Aquapalm', 'Vitamin A Solubilized', 'Dispatabs Tabs', 'trans-Retinol palmitate', 'trans-Retinyl palmitate', 'Vitazyme A', 'Optovit A', 'all-trans-Retinol palmitate', 'Axerophthol palmitate', 'CCRIS 3280', 'Retinyl (Vitamin A) Palmitate', 'Lutavit A 500 Plus', 'Retinol, palmitate, all-trans-', 'retinol-palmitate', 'UNII-1D1K0N0VVC', 'Arovit (Roche)', 'EINECS 201-228-5', '1D1K0N0VVC', 'all-trans-Vitamin A palmitate', 'NSC-758478', 'Retinol, palmitate, all-trans', 'Aquasol A (TN)', 'BRN 1917366', '[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate', 'DTXSID1021241', 'CHEBI:17616', 'Retinol palmitate [JAN]', 'All-(e)-retinol palmitate', 'O~15~-hexadecanoylretinol', 'all-trans-retinyl hexadecanoate', 'DTXCID101241', 'Retinol palmitate (6CI,7CI)', 'Palmitic acid, ester with retinol', 'Vitamin a palmitate (solubilized)', 'EC 201-228-5', 'all-trans-RetinylPalmitate-d5(Major)', 'NSC 758478', 'Retinol, palmitate, all-trans- (8CI)', 'NCGC00095056-03', '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate', '(2E,4E,6E,8E)-Hexadecanoic acid 3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2, 4,6,8,tetraenyl ester', 'RETINYL PALMITATE (USP-RS)', 'RETINYL PALMITATE [USP-RS]', 'Retinyl (palmitate)', 'CAS-79-81-2', 'SMR000112463', 'retinylpalmitate', 'MFCD00019414', 'retinyl-palmitate', 'Retinol, all-trans-, palmitate', 'Vitamin A palmitate;Retinol palmitate', 'palmitate-1-14c', 'Retinol Hexadecanoate', 'Retinyl palmitic acid', 'Vitamin- A palmitate', 'Retinol-15-3H', 'Retinyl hexadecanoic acid', 'Spectrum5_001201', 'bmse000501', 'O(15)-hexadecanoylretinol', 'Retinol palmitate (JP17)', 'CHEMBL1675', 'SCHEMBL41649', 'MLS001332437', 'MLS001332438', 'Retinyl-10,11-14C2', 'SPECTRUM1503604', 'RETINYL PALMITATE [INCI]', 'CHEBI:15040', 'HMS500M11', 'RETINYL PALMITATE [VANDF]', 'VITAMIN A PALMITATE [MI]', 'HMS1922E10', 'HMS2093G13', 'HMS2268C06', 'Pharmakon1600-01503604', 'RETINOL PALMITATE [WHO-DD]', 'AMY13840', 'HY-B1384', 'VAE 16:0', 'VITAMIN A PALMITATE [VANDF]', 'Tox21_113452', 'Tox21_303008', 'CCG-39342', 'LMPR01090013', 'NSC758478', 's4126', 'retinol, O~15~-(1-oxohexadecyl)-', 'AKOS015918435', 'Vitamin A palmitate, 1.7 M.I.U./g', '3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate', 'IDI1_000249', 'NCGC00095056-01', 'NCGC00095056-02', 'NCGC00256427-01', '(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl palmitate', 'AC-20001', 'MS-29721', 'VITAMIN A PALMITATE [ORANGE BOOK]', 'SBI-0051830.P002', 'ALL-(E)-RETINOL PALMITATE [WHO-IP]', 'CS-0013116', 'NS00005806', 'C02588', 'C76552', 'D00164', 'AB00052360_04', 'A839762', 'SR-05000001910', 'VITAMIN A (AS PALMITATE & BETA CAROTENE)', 'VITAMIN A PALMITATE (SOLUBILIZED) [VANDF]', 'Q7316807', 'SR-05000001910-1', 'Retinyl palmitate (Vitamin A palmitate; Retinol palmitate)', 'Retinyl palmitate, potency: >=1,700,000 USP units per g', 'VITAMIN A (AS PALMITATE & BETA CAROTENE) [VANDF]', 'Retinyl palmitate, United States Pharmacopeia (USP) Reference Standard', '[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate', '3,7-Dimethyl-9-(2,6,6,-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol palmitate', '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl hexadecanoate', '(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-en-1-yl)-2,4,6,8-nonateetraen-1-yl-palmitate', '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenyl palmitate', '110067-62-4', 'hexadecanoic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester', 'Retinyl Palmitate (Vitamin A Palmitate), Pharmaceutical Secondary Standard; Certified Reference Material', 'retinyl palmitate', 'Retinyl palmitate', '79-81-2']	524.459331	11.542499999999986	missing	mcedrug	pluskal_fda_drugs_5005_G9_id
VFBILHPIHUPBPZ-UHFFFAOYSA-N	VFBILHPIHUPBPZ	CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1	CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1	Difamilast	['Difamilast', '937782-05-3', 'OPA-15406', 'Difamilast [USAN]', 'N-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methyl]-2-ethoxybenzamide', 'T3U32GLJ0F', 'Benzamide, N-[[2-[4-(difluoromethoxy)-3-(1-methylethoxy)phenyl]-4-oxazolyl]methyl]-2-ethoxy-', 'moizerto', 'Benzamide, N-((2-(4-(difluoromethoxy)-3-(1-methylethoxy)phenyl)-4-oxazolyl)methyl)-2-ethoxy-', 'N-({2-[4-(difluoromethoxy)-3-(propan-2-yloxy)phenyl]-1,3-oxazol-4-yl}methyl)-2-ethoxybenzamide', 'MM36', 'N-((2-(4-(difluoromethoxy)-3-(propan-2-yloxy)phenyl)-1,3-oxazol-4-yl)methyl)-2-ethoxybenzamide', 'DIFAMILAST [INN]', 'DIFAMILAST [JAN]', 'Difamilast (JAN/USAN)', 'UNII-T3U32GLJ0F', 'DIFAMILAST [WHO-DD]', 'GTPL9776', 'SCHEMBL4275421', 'CHEMBL3989968', 'BDBM389126', 'GLXC-26792', 'EX-A7792', 'AKOS040748251', 'DB14987', 'USRE46792, 352', 'example 352 [WO2007058338]', 'MS-28058', 'HY-109085', 'D11314', 'N-((2-(4-(DIFLUOROMETHOXY)-3-ISOPROPOXYPHENYL)OXAZOL-4-YL)METHYL)-2-ETHOXYBENZAMIDE', 'N-[2-(4-difluoromethoxy-3-isopropoxyphenyl)oxazol-4-ylmethyl]-2-ethoxybenzamide', 'Difamilast', 'Difamilast', '937782-05-3']	446.165328	3.182230000000001	positive	mcedrug	pluskal_fda_drugs_5005_G9_id
MROJXXOCABQVEF-UHFFFAOYSA-N	MROJXXOCABQVEF	CC(=O)Nc1ccc(CC(=O)O)cc1	CC(=O)Nc1ccc(CC(=O)O)cc1	actarit	['actarit', '18699-02-0', '2-(4-acetamidophenyl)acetic acid', '4-Acetylaminophenylacetic acid', '[4-(acetylamino)phenyl]acetic acid', '4-Acetamidophenylacetic acid', 'Benzeneacetic acid, 4-(acetylamino)-', 'Orcl', '(p-Acetamidophenyl)acetic acid', '4-(Acetylamino)benzeneacetic acid', 'Mirabegron (m9)', 'MS-932', 'MFCD00196165', 'NSC-170317', 'YM-340790', 'HW5B6351RZ', 'DTXSID0020020', '4-Acetylaminophenylacetic acid;MS-932', 'NCGC00160450-01', 'Mover', 'DTXCID2020', 'Actarit [INN:JAN]', 'Actaritum', 'Actaritum [INN-Latin]', 'SMR000466341', 'CAS-18699-02-0', 'CCRIS 3777', '4-N-Acetylaminophenylacetic acid', 'EINECS 242-511-3', 'MS 932', 'NSC 170317', 'BRN 1640927', 'UNII-HW5B6351RZ', 'Actrarit', 'Orcl (TN)', 'Actarit (JAN/INN)', 'ACTARIT [INN]', 'ACTARIT [JAN]', 'Mirabegron metabolite M9', 'ACTARIT [MI]', 'ACTARIT [MART.]', 'ACTARIT [WHO-DD]', 'SCHEMBL78305', '2-14-00-00281 (Beilstein Handbook Reference)', 'MLS000759453', 'MLS000881203', 'MLS001423954', '(4-acetamido-phenyl)acetic acid', 'CHEMBL1885632', 'CHEBI:31173', '(4-acetamino-phenyl)-acetic acid', 'HMS2051C06', 'HMS2235A24', 'HMS3393C06', 'HMS3715F18', 'Acetic acid, (p-acetamidophenyl)-', '(4-acetylamino-phenyl)-acetic acid', 'BCP12510', 'CS-M1344', 'Tox21_111820', 'Tox21_301197', 'AB6003', 'NSC170317', 's5039', 'AKOS000104755', 'Tox21_111820_1', 'AC-1285', 'CCG-100840', 'KS-5131', 'NC00090', 'NCGC00160450-02', 'NCGC00160450-03', 'NCGC00255094-01', 'AM803419', 'HY-76938', 'SY067181', 'NS00026113', 'EN300-13165', 'VU0254342-5', 'D01395', 'AB00172855-09', 'AB00172855-11', 'AB00172855_13', 'A813101', 'A935860', 'J-012024', 'Q4676759', 'Z90122510', 'F9995-0122', 'actarit', 'Actarit', '18699-02-0']	193.073893	0.8367800000000001	positive	mcedrug	pluskal_fda_drugs_5005_G9_id
SKTFQHRVFFOHTQ-UHFFFAOYSA-N	SKTFQHRVFFOHTQ	Cn1c(=O)c2c(nc(Br)[nH]2)n(C)c1=O	Cn1c(=O)c2c(nc(Br)[nH]2)n(C)c1=O	8-Bromotheophylline	['8-Bromotheophylline', '10381-75-6', 'Bromotheophylline', 'Theophylline, 8-bromo-', '8-Bromo-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione', '1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-', '8-bromo-1,3-dimethyl-7H-purine-2,6-dione', 'UNII-FZG87K1MQ6', '8-Bromotheophyline', 'FZG87K1MQ6', '8-bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'EINECS 233-846-6', '8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'NSC 164940', 'NSC-164940', '8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', '8-Bromo-1,3-dimethyl-3,7-dihydro-purine-2,6-dione', 'CHEMBL316160', 'DTXSID7044768', 'MFCD00022664', 'NCGC00167564-01', '1H-Purine-2,6-dione, 8-bromo-3,9-dihydro-1,3-dimethyl-', 'DTXCID5024768', '8-BROMOTHEOPHYLLINE (USP-RS)', '8-BROMOTHEOPHYLLINE [USP-RS]', 'C7H7BrN4O2', 'CAS-10381-75-6', '8-bromo-theophylline', '8-bromo-1,3-dimethyl-3,7-dihydro-1H-pyrine-2,6-dione', 'Oprea1_299436', 'Oprea1_509676', 'MLS004754491', 'SCHEMBL237881', 'Tox21_112559', 'BDBM50045345', 'CCG-19376', 'MFCD01848460', 'NSC164940', 'AKOS000274376', 'AKOS001283003', 'Tox21_112559_1', 'AM85456', 'DB14018', 'GS-5727', 'HY-W088152', 'NCGC00167564-03', 'NCGC00167564-04', 'SMR002397689', 'SY023545', 'B3456', 'CS-0130336', 'FT-0636693', 'NS00023263', 'EN300-17892', '8-bromanyl-1,3-dimethyl-7H-purine-2,6-dione', 'H10528', 'AB01300038-01', 'AB01300038_03', 'A800812', 'AF-399/37411012', 'SR-01000479300', '1H-Purine-2, 8-bromo-3,7-dihydro-1,3-dimethyl-', 'SR-01000479300-1', 'W-108837', 'Q27278353', 'Z57161790', '8-bromo-1,3-dimethyl-1H-purine-2,6(3H, 7H)-dione', 'F0807-0406', 'PAMABROM', '606-04-2', 'Pamabrom [USAN:USP]', 'UA8U0KJM72', '606-04-2 (salt)', '8-Bromotheophylline compound with 2-amino-2-methyl-1-propanol (1:1)', 'PAMABROM (MART.)', 'PAMABROM [MART.]', '8-bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione compound with 2-amino-2-methylpropan-1-ol (1:1)', '8-Bromo-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione compound with 2-amino-2-methyl-1-propanol (1:1)', '2-AMINO-2-METHYLPROPANOL-1-8-BROMOTHEOPHYLLINATE', 'PAMABROM (USP MONOGRAPH)', 'PAMABROM [USP MONOGRAPH]', '2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethyl-7H-purine-2,6-dione', 'Pamabrom [USAN]', 'UNII-UA8U0KJM72', 'Backaid', 'DiurexMax', 'Pamabrom?', '2-Amino-2-methylpropanol 8-bromotheophyllinate', 'Midol Bloat Relief', 'Pamabrom (USP)', 'EINECS 210-103-4', 'PAMABROM [MI]', 'PAMABROM [VANDF]', 'PAMABROM [WHO-DD]', 'SCHEMBL92712', '2-amino-2-methyl-1-propanol-8-bromotheophyllinate', 'CHEMBL2104825', 'DTXSID80209397', 'MFCD00867328', 's5555', 'AKOS016339632', 'CCG-213575', 'CS-1106', 'DB11106', 'KS-5228', 'AS-11777', 'HY-17391', 'NS00080759', 'P2359', 'D08962', 'T72689', '8-Bromotheophylline 2-Amino-2-methyl-1-propanol', 'A832802', 'Q7129023', '8-Bromo-1,3-dimethyl-3,9-dihydro-purine-2,6-dione', '8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione compound with 2-amino-2-methylpropan-1-ol (1:1)', '8-Bromotheophylline', 'Pamabrom', '606-04-2']	257.975238	1.0941599999999998	negative	mcedrug	pluskal_fda_drugs_5005_G9_id
LERNTVKEWCAPOY-FPISHFTHSA-N	LERNTVKEWCAPOY	C[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12	C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12	Tiotropium	['Tiotropium', '186691-13-4', 'Spiriva', 'tiotropium cation', 'Tiotropium ion', 'BA 679 BR', 'BA-679 BR', 'UNII-0EB439235F', '0EB439235F', 'BA-679-BR', 'CHEMBL4650755', '7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide', '[3H]tiotropium', '(1r,2r,4s,5s,7s)-7-{[hydroxy(Dithiophen-2-Yl)acetyl]oxy}-9,9-Dimethyl-3-Oxa-9-Azoniatricyclo[3.3.1.0~2,4~]nonane', '[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate', 'NCGC00167971-01', '(1R,2R,4S,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium', '0HK', '679 BR, BA', 'TIOTROPIUM [VANDF]', 'TIOTROPIUM [WHO-DD]', 'GTPL367', 'GTPL8592', 'SCHEMBL4662461', 'CHEMBL1900528', 'CHEMBL3305968', 'CHEBI:90960', 'LERNTVKEWCAPOY-DZZGSBJMSA-N', 'BDBM50066861', 'BDBM50581209', 'DB01409', 'AB01274813-01', 'AB01274813-02', 'AB01274813-03', 'Q424316', 'Q27088996', '(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane', '3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 7-((2-HYDROXY-2,2-DI-2-THIENYLACETYL)OXY)-9,9-DIMETHYL-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-', '7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane', 'TIOTROPIUM BROMIDE', '136310-93-5', 'Tiotropium (Bromide)', 'Spiriva Handihaler', 'BA 679BR', 'Spiriva Respimat', 'BA679 BR', '(1R,2R,4S,5S,7s)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide', 'XX112XZP0J', 'CHEMBL4638964', 'DTXSID2044214', '(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide', 'Tiopropium', 'Tiotropium bromide anhydrous', 'BA-679BR', '(1a,2b,4b,5a,7b)-7-[(Hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane bromide', '3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide (1:1), (1alpha,2beta,4beta,5alpha,7beta)-', 'Tiotropium bromide [INN]', 'UNII-XX112XZP0J', 'Olodaterol/tiotropium bromide', 'Tiotropium Bromide?', 'Tiotropium bromide [USAN:INN:BAN]', 'Tiotropium bromide- Bio-X', 'SCHEMBL8625', '(1R,2R,4S,5S,7S)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0', 'SCHEMBL440873', 'SCHEMBL7607795', 'TIOTROPIUM BROMIDE [MI]', 'CHEMBL3189058', 'CHEMBL4440620', 'CHEBI:90959', 'DTXCID20820565', 'TIOTROPIUM BROMIDE [USAN]', 'HMS2090H20', 'AMY23428', 'BCP02925', 'TIOTROPIUM BROMIDE [WHO-DD]', 'Tox21_112598', 'BDBM50538220', 'MFCD00867027', 'AKOS015920264', 'AKOS025400979', 'AC-1300', 'CS-0903', 'KS-1402', 'TIOTROPIUM BROMIDE [ORANGE BOOK]', 'Tiotropium Bromide(Spiriva, BA 679BR)', 'AS-75172', 'BT164474', 'HY-17360', 'BCP0726000293', 'CAS-136310-93-5', 'NS00099753', 'T3032', 'EN300-7375203', 'A846824', 'Q27162952', '(1?,2?,4?,5?,7?)-7-[(2-Hydroxy-2,2-di-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane bromide', '(1alpha,2beta,4beta,5alpha,7alpha)-7-[(Hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane Bromide', '(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide', '(1R,2R,4S,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0(2),?]nonan-9-ium bromide', '(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0,2,4]nonan-9-ium bromide', '(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0?,?]nonan-9-ium bromide', '(1R,2R,4S,5S,7s)-7-[2-Hydroxy-2,2-di(2-thienyl)acetoxy]-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium Bromide', '[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide', '[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]2-hydroxy-2,2-dithiophen-2-yl-acetate bromide', '1.ALPHA., 2.BETA., 4.BETA, 5.ALPHA, 7.BETA-7-((HYDROXYDI-2-THIENYLACETYL)OXY)-9,9-DIMETHYL-3-OXA-9-AZONIATRICYCLO(3.3.1.0 SUP(2,4))NONANE BROMIDE', '3-Oxa-9-azoniatricyclo(3,3.1.0(2,4))nonane, 7-((hydroxydi-2-thienylacetyl)oxy)-9,9-dimethyl-, bromide, (1alpha,2beta,4beta,5alpha,7beta)-', '3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 7-((HYDROXYDI-2-THIENACETYL)OXY)-9,9-DIMETHYL-, BROMIDE, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-', 'rel-(1R,2R,4S,5S,7s)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide', 'rel-(1R,2R,4S,5S,7s)-7-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-iumbromide', 'Tiotropium', 'Tiotropium (Bromide)', '136310-93-5']	392.098477	2.23628	positive	mcedrug	pluskal_fda_drugs_5005_G9_id
SUBDBMMJDZJVOS-UHFFFAOYSA-N	SUBDBMMJDZJVOS	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	omeprazole	"['omeprazole', '73590-58-6', 'Losec', 'Prilosec', 'Antra', 'Audazol', 'Omeprazon', 'Mopral', 'Omapren', 'Parizac', 'Ceprandal', 'Dizprazol', 'Emeproton', 'Epirazole', 'Gastrimut', 'Gastroloc', 'Inhibitron', 'Logastric', 'Peptilcer', 'Sanamidol', 'Secrepina', 'Ulcometion', 'Belmazol', 'Dudencer', 'Gibancer', 'Indurgan', 'Inhipump', 'Miracid', 'Omepral', 'Omeprol', 'Ompanyt', 'Pepticum', 'Prazidec', 'Ramezol', 'Ulceral', 'Ulcesep', 'Ulcozol', 'Zegerid', 'Desec', 'Elgam', 'Lomac', 'Mepral', 'Omezol', 'Omisec', 'Omizac', 'Ozoken', 'Prysma', 'Ulsen', 'Ultop', 'Zefxon', 'Zimor', 'Zoltum', 'Miol', 'Ocid', 'Omed', 'OMEP', 'Omid', 'Demeprazol', 'Nopramin', 'Omezolan', 'Paprazol', 'Pepticus', 'Prazentol', 'Prazolit', 'Procelac', 'Regulacid', 'Danlox', 'Erbolin', 'Lensor', 'Morecon', 'Nilsec', 'Olexin', 'Omegast', 'Omesek', 'Ortanol', 'Proclor', 'Result', 'Ulcsep', 'Victrix', 'Zepral', 'Exter', 'Gasec', 'Ulzol', 'Tedec Ulceral', 'Omebeta 20', 'AULCER', 'Omeprazol', 'Osiren', 'Antra MUPS', 'Omez', 'Omeprazolum', 'Omerprazole', 'Gastrogard', 'Omepradex', 'H 168/68', 'Omesec', '119141-88-7', 'Omeprazol [INN-Spanish]', 'Omeprazolum [INN-Latin]', 'Nuclosina', 'Omeprazole delayed-release', '(+-)-Omeprazole', 'Omeprazole 13CD3', 'CCRIS 7099', 'HSDB 3575', 'H-168/68', 'OMZ', 'MFCD00083192', 'Prestwick_808', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole', 'NSC-751450', 'NSC-759192', 'UNII-KG60484QX9', '1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-', '6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'DTXSID6021080', 'CHEBI:77260', 'Esomeprazole sodium salt', 'KG60484QX9', '6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole', ""Aisi'aomeilazuona Esomeprazole Sodium"", '326602-80-6', 'CHEMBL1503', '2-(((3,5-Dimethyl-4-methoxy-2-pyridyl)methyl)sulfinyl)-5-methoxy-1H-benzimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole', '5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole', 'MLS000069373', 'DTXCID501080', 'ZEGERID COMPONENT OMEPRAZOLE', '73590-58-6 (free form)', 'YOSPRALA COMPONENT OMEPRAZOLE', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-3H-benzoimidazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole', 'OMEPRAZOLE COMPONENT OF ZEGERID', 'NSC 751450', 'NSC 759192', 'Omeprazole [USAN:USP:INN:BAN:JAN]', 'OMEPRAZOLE COMPONENT OF YOSPRALA', 'NCGC00016925-06', 'Esomperazole', 'SMR000058847', 'Emilok', 'CAS-73590-58-6', 'Omeprazol (INN-Spanish)', 'Omeprazolum (INN-Latin)', '5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]benzimidazole', 'OMEPRAZOLE (MART.)', 'OMEPRAZOLE [MART.]', '(s)-omeprazole sodium', '2-({[3,5-dimethyl-4-(methyloxy)pyridin-2-yl]methyl}sulfinyl)-5-(methyloxy)-1H-benzimidazole', 'OMEPRAZOLE (USP-RS)', 'OMEPRAZOLE [USP-RS]', '( -)-Omeprazole', '(R)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'OMEPRAZOLE (USP IMPURITY)', 'OMEPRAZOLE [USP IMPURITY]', 'Omeprazone', 'Omebeta', 'Omeprazen', 'OMEPRAZOLE (USP MONOGRAPH)', 'OMEPRAZOLE [USP MONOGRAPH]', 'Olit', 'Omeprazole (USAN:USP:INN:BAN:JAN)', 'Omeprazole Pellets', '5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '5-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole', 'Prilosec (TN)', '5-METHOXY-2-(((4-METHOXY-3,5,-DIMETHYL-2-PYRIDINYL)-METHYL)SULPHINYL)-1H-BENZIMIDAZOLE', '(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'SR-01000003003', 'omeprazolo', 'UlcerGard', 'OmeprazoleDR', 'welby omeprazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', 'Omeprazole Dr', 'SAN-15', '161796-78-7', 'careone omeprazole', 'Leader Omeprazole', 'Omeprazole, solid', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', 'AGI-010', 'Omeprazole,(S)', 'Sunmark Omeprazole', 'Topcare Omeprazole', '24 hr omeprazole', 'Omeprazole-[d3]', 'Equaline Omeprazole', 'good now omeprazole', '(RS)-6-METHOXY-2-((4-METHOXY-3,5-DIMETHYLPYRIDIN-2-YL) METHYLSULFINYL)-1H-BENZO(D)IMIDAZOLE', '(RS)-6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl) methylsulfinyl)-1H-benzo[d]imidazole', 'Care One Omeprazole', 'DG health omperazole', 'Dg Health Omeprazole', 'Omeprazole - Bio-X', 'caring mill omeprazole', 'Good Sense Omeprazole', 'Sound Body Omeprazole', 'Up and Up Omeprazole', 'DM-3458', '5-Methoxy-2-', 'Omeprazole (Prilosec)', 'Core Values Omeprazole', 'Health Mart Omeprazole', 'Members Mark Omeprazole', 'OMEPRAZOLE [MI]', 'Harris Teeter Omeprazole', 'OmeprazoleDelayed Release', 'OMEPRAZOLE [INN]', 'OMEPRAZOLE [JAN]', 'Maybridge4_002645', 'Opera_ID_1863', 'Prestwick0_000493', 'Prestwick1_000493', 'Prestwick2_000493', 'Prestwick3_000493', 'Quality Choice Omeprazole', 'Signature Care Omeprazole', '(.+/-.)-Omeprazole', 'OMEPRAZOLE [HSDB]', 'OMEPRAZOLE [USAN]', 'O0359', 'Exchange Select Omeprazole', 'Family Wellness Omeprazole', 'OMEPRAZOLE [VANDF]', 'UPCMLD-DP075', 'cid_4594', 'foster and thrive omeprazole', 'SCHEMBL1191', 'OMEPRAZOLE [WHO-DD]', 'H 16868', 'H168/68', 'Kirkland Signature Omeprazole', 'BSPBio_000385', 'Berkley and Jensen Omeprazole', 'MLS001076112', 'MLS001424148', 'MLS006010400', 'MLS006011759', 'BIDD:GT0189', 'SPBio_002306', 'BPBio1_000425', 'CHEBI:7772', 'GTPL4279', 'Omeprazole (JP17/USP/INN)', 'Esomeprazole sodium salt hydrate', 'OMEPRAZOLE [GREEN BOOK]', 'OMEPRAZOLE [ORANGE BOOK]', 'SCHEMBL11995456', 'UPCMLD-DP075:001', 'CHEBI:91766', 'Equate omeprazole delayed release', 'A02BC01', 'Good Neighbor Pharmacy Omeprazole', 'TopCare Omeprazole delayed release', 'equaline omeprazole delayed release', 'HMS1528I05', 'HMS1569D07', 'HMS2052G17', 'HMS2090E16', 'HMS2090F11', 'HMS2096D07', 'HMS2232B21', 'HMS3269D17', 'HMS3394G17', 'HMS3413J07', 'HMS3651A11', 'HMS3677J07', 'HMS3713D07', 'Pharmakon1600-01505693', '(S)-Omeprazole sodium salt hydrate', 'AMY30573', 'BCP05852', 'BCP13592', 'BCP21299', 'HY-B0113', '2,3,5-Trimethylpyridine/Omeprazole', 'Tox21_110686', 'Tox21_200509', 'AC-401', 'BDBM50103597', 'BDBM50241343', 'DL-462', 'good sense omeprazole delayed release', 'MFCD23135254', 'NSC751450', 'NSC759192', 's1389', '119141-88-7 (base)', 'AKOS005066653', 'AKOS015895343', 'Tox21_110686_1', 'AC-4676', 'CCG-101130', 'CCG-213517', 'CS-1868', 'DB00338', 'HS-0055', 'NC00380', 'IDI1_032523', 'NCGC00016925-01', 'NCGC00016925-02', 'NCGC00016925-03', 'NCGC00016925-04', 'NCGC00016925-05', 'NCGC00016925-07', 'NCGC00016925-08', 'NCGC00016925-10', 'NCGC00016925-11', 'NCGC00021522-03', 'NCGC00021522-04', 'NCGC00021522-05', 'NCGC00258063-01', 'Omeprazole, analytical reference material', 'BO164173', 'SY009746', 'SY077145', 'SBI-0206896.P001', 'Equate omeprazole delayed releaseacid reducer', 'FT-0601585', 'FT-0652860', 'FT-0653294', 'FT-0673283', 'FT-0689771', 'H 199', 'NS00003806', 'SW196942-4', '6-Methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt', 'A19447', 'C07324', 'D00455', 'EN300-117238', '668985-31-7 (Mg)', 'A837865', 'A892647', 'A937349', 'Q422210', 'SR-01000003003-4', 'SR-01000003003-7', 'SR-01000003003-8', '5-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)', 'BRD-A55962179-001-04-9', 'BRD-A55962179-001-08-0', 'BRD-A55962179-001-20-5', 'BRD-A88691025-001-07-4', 'F0001-2386', 'Z1501475006', 'Omeprazole, British Pharmacopoeia (BP) Reference Standard', 'Omeprazole, European Pharmacopoeia (EP) Reference Standard', 'Omeprazole, United States Pharmacopeia (USP) Reference Standard', '2-(3-methoxy-2,4-dimethylbenzylsulfinyl)-6-methoxy-1H-benzo[d]imidazole', '5-Methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2- pyridinyl)methyl)sulfinyl)-', 'Omeprazole, Pharmaceutical Secondary Standard; Certified Reference Material', '(+)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-sulfinyl]-1h-benzimidazole', '(-)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-sulfinyl]-1h-benzimidazole', '(RS)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '(RS)-5-Methoxy-2-(4-methoxy-3,5-dimethyl-2-pyridylmethylsulphinyl)benzimidazole', '(S)-5-Methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-3H-benzoimidazole', '1H-Benzimidazole,5-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyrdinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1 H-benzimidazole', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-(2-(4-methoxy-3,5-dimethylpyridin-2-yl)ethylsulfinyl)-1H-benzo[d]imidazole', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl- 1H-benzimidazole', '5-Methoxy-2-[(RS)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-[[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulphinyl]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulphinyl]1H-benzimidazole', '6-methoxy-2-(((4-methoxy-3,5-dimethyl pyridin-2-yl)methyl)sulfinyl)-1h-benzo[d]imidazole', '6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-1H-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4methoxy-3,5-dimethyl2-pyridinyl)methyl]sulfinyl]-1h-benzimidazole', 'Omeprazole for peak identification, European Pharmacopoeia (EP) Reference Standard', 'rac-5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '(omeprazole)5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '1H-BENZIMIDAZOLE,6-METHOXY-2-[(R)-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDINYL)METHYL]SULFINYL]-', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole (omeprazole)', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole(Omeprazole)', 'OMEPRAZOLE SODIUM', 'Esomeprazole Sodium', '95510-70-6', 'Losec Sodium', 'Andra', 'H 168/68 sodium', 'Omeprazole sodium [USAN]', 'Omeprazole (as sodium)', 'UNII-KV03YZ6QLW', 'KV03YZ6QLW', 'H-168/68 SODIUM', '95510-70-6 (sodium)', '1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-, sodium salt', 'Omeprazole sodium (USAN)', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole, sodium salt', 'OMEPRAZOLE SODIUM (MART.)', 'OMEPRAZOLE SODIUM [MART.]', 'Sompraz', 'OMEPRAZOLE SODIUM (EP MONOGRAPH)', 'OMEPRAZOLE SODIUM [EP MONOGRAPH]', 'sodium 5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide', '5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]benzimidazole, sodium salt', 'Sodium, Omeprazole', 'Losec sodium (TN)', 'Esomeprazole sodium (Nexium)', 'OMEPRAZOLE SODIUM [JAN]', 'CHEMBL2105294', 'CHEBI:31934', '95510-70-6 , anhydride', 'RYXPMWYHEBGTRV-UHFFFAOYSA-N', 'HMS3651E16', 'OMEPRAZOLE SODIUM [WHO-DD]', 'BCP23377', 'Esomeprazole sodium (Nexium I.V.)', 'AC-403', 's5658', 'AKOS024255604', 'BCP9000660', 'BCP0726000228', 'SW219428-1', 'rac 2-Isopropyl pentanoic acid ethyl ester-d5', 'D01207', 'D70375', 'AB01274809-01', 'Q27282459', 'sodium 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-3aH-benzimidazole', '5-Methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfinyl}-1-sodio-1H-1,3-benzodiazole', 'Monosodium  (RS)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzoimidazole  monohydrate', 'Omeprazole (sodium)', 'omeprazole', 'Omeprazole (sodium)', '95510-70-6']"	345.114712	1.2743599999999995	both	mcedrug	pluskal_fda_drugs_5005_G9_id
WLOHNSSYAXHWNR-DWIOZXRMSA-N	WLOHNSSYAXHWNR	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C2NC(COCCOC)OC(C2C)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O	Dirithromycin	['Dirithromycin', '62013-04-1', 'Dynabac', 'Dirithromycine', 'Dirithromycinum', 'Diritromicina', 'LY-237216', 'LY 237216', 'UNII-1801D76STL', 'CCRIS 9506', '(9S)-9-Deoxo-11-deoxy-9,11-(imino((1R)-2-(2-methoxyethoxy)ethylidene)oxy)erythromycin', 'MLS000028564', 'CHEBI:474014', '1801D76STL', 'Dirithromycinum [Latin]', 'NSC-758672', 'SMR000058954', 'MLS001074061', 'AS-E 136', 'Dirithromycin [USAN:USP:INN:BAN]', 'MFCD00865041', 'Erythromycin, 9-deoxo-11-deoxy-9,11-(imino(2-(2-methoxyethoxy)ethylidene)oxy)-, (9S(R))-', 'NSC 758672', 'Dirithromycinum (Latin)', 'LY237216', 'DIRITHROMYCIN (MART.)', 'DIRITHROMYCIN [MART.]', 'DIRITHROMYCIN (USP-RS)', 'DIRITHROMYCIN [USP-RS]', 'DIRITHROMYCIN (EP IMPURITY)', 'DIRITHROMYCIN [EP IMPURITY]', 'DIRITHROMYCIN (EP MONOGRAPH)', 'DIRITHROMYCIN (USP IMPURITY)', 'DIRITHROMYCIN [EP MONOGRAPH]', 'DIRITHROMYCIN [USP IMPURITY]', 'Dirithromycin (USAN:USP:INN:BAN)', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3-ethyl-2,10-dihydroxy-7-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-15-((2-methoxyethoxy)methyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one', 'Dirithromycine [French]', 'Diritromicina [Spanish]', 'DTXCID4028882', 'Divitross', 'Noriclan', 'Valodin', '(9S)-9-Deoxo-11-deoxy-9,11-[imino[(1R)-2-(2-methoxyethoxy)ethylidene]oxy]erythromycin', 'NCGC00178154-03', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-((2-methoxyethoxy)methyl)-2,6,8,10,12,17-hexamethyl-5-oxo-9-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-4,16-dioxa-14-azabicyclo(11.3.1)heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', 'DI0', 'Dynabac (TN)', 'Spectrum_001476', 'SpecPlus_000868', 'Opera_ID_1686', 'Prestwick3_000557', 'Spectrum2_001655', 'Spectrum3_001630', 'Spectrum4_000597', 'Spectrum5_000715', 'Dirithromycin (USP/INN)', 'DIRITHROMYCIN [MI]', 'DIRITHROMYCIN [INN]', 'DIRITHROMYCIN [USAN]', 'BSPBio_000633', 'BSPBio_003299', 'DIRITHROMYCIN [VANDF]', 'KBioGR_001094', 'KBioSS_001956', 'DivK1c_006964', 'SPECTRUM1504144', 'SPBio_001809', 'DIRITHROMYCIN [WHO-DD]', 'BPBio1_000697', 'CHEMBL1237072', 'CHEMBL3039471', 'BDBM59397', 'cid_6473883', 'GTPL12928', 'KBio1_001908', 'KBio2_001956', 'KBio2_004524', 'KBio2_007092', 'KBio3_002519', 'ASE 136', 'ASE-136', 'J01FA13', 'HMS1922D13', 'HMS2093A06', 'HMS2096P15', 'HMS2233M04', 'HMS3713P15', 'DIRITHROMYCIN [ORANGE BOOK]', 'CCG-39072', 'AKOS025310151', 'DB00954', 'NCGC00178154-01', 'NCGC00178154-02', 'SBI-0052687.P002', 'AB00513862', 'NS00011655', 'D03865', 'T72716', 'AB00053192_13', 'A833532', 'SR-01000721832', 'SR-05000001888', 'Q1989071', 'SR-01000721832-3', 'SR-05000001888-1', '(9S)-9-deoxo-11-deoxy-9,11-[imino[2-(2-methoxyethoxy)ethylidene]erythromycin', 'Erythromycin, 9-deoxo-11-deoxy-9,11-(imino(2-(2-methoxyethoxy)ethylidene)oxy)-,(9S(R))-', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one', '(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one', '(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,15R,17S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-11-ethyl-4,12-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-10,14-dioxa-16-azabicyclo[11.3.1]heptadecan-9-one', '(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,15R,17S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-11-ethyl-7-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-4,12-bis(oxidanyl', '(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,15R,17S)-5-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,12-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-10,14-dioxa-16-azabicyclo[11.3.1]heptadecan-9-one', '(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,15R,17S)-5-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-11-ethyl-4,12-dihydroxy-7-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-10', '[9S(R)]-9-Deoxo-11-deoxy-9,11-[imino[2-(2-methoxy)ethylidene]oxy]erthromycin; LY-237216', 'Dirithromycin', 'Dirithromycin', '62013-04-1']	834.545305	2.201700000000009	positive	mcedrug	pluskal_fda_drugs_5005_G9_id
JAZBEHYOTPTENJ-JLNKQSITSA-N	JAZBEHYOTPTENJ	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	Eicosapentaenoic acid	['Eicosapentaenoic acid', 'Timnodonic acid', 'Icosapent', '10417-94-4', 'Icosapentaenoic acid', 'EPA', 'cis-5,8,11,14,17-Eicosapentaenoic acid', 'Icosapento', 'Icosapentum', '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid', 'Miraxion', '5,8,11,14,17-EICOSAPENTAENOIC ACID', 'eicosapentaenoate', '5Z,8Z,11Z,14Z,17Z-Eicosapentaenoic acid', '(all-Z)-5,8,11,14,17-Eicosapentaenoic acid', 'Icosapent [INN]', 'Eicosapentanoic acid', '(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid', 'Eye Q', 'Eye-Q', 'Ropufa 70', 'Incromega e 7010sr', 'CCRIS 3279', 'AAN7QOV9EA', 'UNII-AAN7QOV9EA', 'EPA 45G', '(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid', '5,8,11,14,17-Icosapentaenoic acid', 'EPA [drug]', 'CHEBI:28364', '(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate', '(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid', 'Icosapentum [INN-Latin]', 'Icosapento [INN-Spanish]', 'C20:5n-3,6,9,12,15', 'C20:5 (n-3)', 'CHEMBL460026', 'DTXSID9041023', 'all-cis-5,8,11,14,17-icosapentaenoic acid', 'all-cis-5,8,11,14,17-eicosapentaenoic acid', 'all-cis-icosa-5,8,11,14,17-pentaenoic acid', 'Icosapent (INN)', 'cis-Delta(5,8,11,14,17)-eicosapentaenoic acid', '5,8,11,14,17-Eicosapentaenoic acid, (all-Z)-', 'Eicosapentaenoic acid (c20:5 n3)', 'EPA;Timnodonic acid', 'Icosapentaenoate', '(all-Z)-delta5,8,11,14,17-Eicosapentaenoic acid', 'MFCD00065716', 'EPA (drug)', 'cis-5,8,11,14,17-EPA', 'FA 20:5', 'NCGC00161344-03', '5,8,11,14,17-Eicosapentaenoic acid, (5Z,8Z,11Z,14Z,17Z)-', 'EICOSAPENTAENOIC ACID (20:5 n-3)', 'Icosapentum (INN-Latin)', 'Icosapento (INN-Spanish)', 'all cis-5,8,11,14,17-Eicosapentaenoic Acid', 'Eicosa-5Z,8Z,11Z,14Z,17Z-pentaenoic Acid (20:5, n-3)', '(5Z,8Z,11Z,14Z,17Z)-icosapentaenoate', 'Timnodonate', '3gwx', 'RELIVEN', 'EPA-FFA', 'all-cis-icosapentaenoate', 'ICOSAPENT (EPA)', 'all-cis-icosapentaenoic acid', 'SCHEMBL20469', 'BSPBio_001328', 'BML3-B01', 'GTPL3362', 'DTXCID7021023', 'EICOSAPENTAENOIC ACID [MI]', 'HMS1361C10', 'HMS1791C10', 'HMS1989C10', 'HMS3402C10', 'HMS3649D19', 'HY-B0660', '5,8,11,14,17-Icosapentaenoate', 'EICOSAPENTAENOIC ACID [INCI]', 'Tox21_111991', '5,8,11,14,17-Eicosapentaenoate', 'BDBM50242349', 'EICOSAPENTAENOIC ACID [VANDF]', 'LMFA01030759', 's6476', 'EICOSAPENTAENOIC ACID [MART.]', 'AKOS027470327', 'EICOSAPENTAENOIC ACID [USP-RS]', 'EICOSAPENTAENOIC ACID [WHO-DD]', 'CCG-207957', 'CCG-208136', 'DB00159', 'cis-5,8,11,14,17-eicosapentaenoate', 'IDI1_033798', 'NCGC00161344-01', 'NCGC00161344-02', 'NCGC00161344-04', 'NCGC00161344-07', '5Z,8Z,11Z,14Z,17Z-Eicosapentaenoate', 'AC-31072', 'AS-53730', 'CAS-10417-94-4', 'E0441', 'NS00010730', '5,8,11,14,17-Eicosapentaenoic acid (6CI)', 'all cis-5,8,11,14,17-Icosapentaenoic Acid', 'C06428', 'D08061', 'P16966', 'EN300-7403855', '(all-cis)-5,8,11,14,17-Eicosapentaenoic acid', 'EICOSAPENTAENOIC ACID (EPA) (C20:5 N3)', 'L001256', 'Q409990', 'SR-01000946647', 'FA(20:5(5Z,8Z,11Z,14Z,17Z))', 'J-001125', 'SR-01000946647-1', 'z,z,z,z,z-eicosa-5,8,11,14,17-pentaenoic acid', '(Z,Z,Z,Z,Z)-5,8,11,14,17-eicosapentaenoic acid', 'BRD-K47192521-001-02-1', 'cis-5,8,11,14,17-Eicosapentaenoic acid, >=99%', '7F8BF016-B146-4F72-A52E-B9298BA3A9AB', 'C20H30O2 (cis-5,8,11,14,17-eicosapentaenoic acid)', 'Eicosapentaenoic acid, 5,8,11,14,17-(Z,Z,Z,Z,Z)-', '5,8,11,14,17-Eicosapentaenoic acid, (all-Z)- (8CI)', 'cis-5,8,11,14,17-Eicosapentaenoic acid, >=85%, liquid', 'cis-5,8,11,14,17-Eicosapentaenoic acid, analytical standard', '(5Z,8Z,11 Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid', '(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid', 'cis, cis, cis, cis, cis-eicosa-5,8,11,14,17-pentaenoic acid', '5,8,11,14,17-Eicosapentaenoic acid, (5Z,8Z,11Z,14Z,17Z)- (9CI)', '25377-48-4', 'cis-5,8,11,14,17-Eicosapentaenoic acid, 500 mug/mL in ethanol, certified reference material', 'Eicosapentaenoic acid', 'Eicosapentaenoic Acid', '10417-94-4']	302.22458	5.9927000000000055	missing	mcedrug	pluskal_fda_drugs_5005_G9_id
BMQGVNUXMIRLCK-OAGWZNDDSA-N	BMQGVNUXMIRLCK	COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	CABAZITAXEL	['CABAZITAXEL', '183133-96-2', 'Jevtana', 'Taxoid XRP6258', 'Xrp6258', 'Cabazitaxelum', 'XRP-6258', 'kabazitaxel', 'TXD 258', 'Jevtana Kit', 'Cabazitaxel Injection', 'Jevanta', 'XRP 6258', 'NSC-761432', 'TXD258', 'CHEBI:63584', 'UNII-51F690397J', 'RPR 116258A', 'RPR-116258A', 'Jevtana (TN)', '51F690397J', 'DTXSID40171389', 'TXD-258', 'NSC 761432', 'CABAZITAXEL (MART.)', 'CABAZITAXEL [MART.]', 'Cabazitaxel (Jevtana)', '(((tertbutoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoate1-hydroxy-7beta,10beta-dimethoxy-9-oxo-5beta,20-epoxytax-11-ene-2alpha,4,13alpha-triyl 4-acetate 2-benzoate 13-((2R,3S)-3-', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate.', '1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-ene-2,4,13-triyl 4-acetate 2-benzoate 13-((2R,3S)-3-(((tertbutoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoate)', 'Benzenepropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-', 'cabazitaxel acetonate', 'CABAZITAXEL ACETONATE [JAN]', 'Cabazitaxel [USAN:INN]', 'C45H57NO14', '(2alpha,5beta,7beta,10beta,13alpha)-4-acetoxy-13-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '(2alpha,5beta,7beta,10beta,13alpha)-4-acetoxy-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', 'XRP6258;RPR-116258A;taxoid XRP6258', 'CABAZITAXEL [MI]', 'CABAZITAXEL [INN]', 'Cabazitaxel (USAN/INN)', 'CABAZITAXEL [USAN]', 'CABAZITAXEL [VANDF]', 'CABAZITAXEL [WHO-DD]', 'SCHEMBL179674', 'CABAZITAXEL [EMA EPAR]', 'GTPL6798', 'CHEMBL1201748', 'DTXCID1093880', 'AMY4317', 'CABAZITAXEL [ORANGE BOOK]', 'EX-A838', 'L01CD04', 'BMQGVNUXMIRLCK-OAGWZNDDSA-N', 'MFCD18827611', 'NSC761432', 'NSC794609', 's3022', 'AKOS032947285', 'CCG-270519', 'CS-0972', 'DB06772', 'NSC-794609', 'NCGC00346704-01', 'NCGC00346704-03', '4-acetoxy-13-((3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', 'AS-75355', 'HY-15459', 'C3390', 'A25044', 'D09755', 'AB01273971-01', 'AB01273971_02', 'EN300-22232477', 'Q412963', 'SR-01000941585', 'J-011721', 'J-519981', 'SR-01000941585-1', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0(3),(1)?.0?,?]heptadec-13-en-2-yl benzoate', '(2AR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4,6-dimethoxy-4a,8,13,1', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', '1-HYDROXY-7.BETA.,10.BETA.-DIMETHOXY-9-OXO-5.BETA.,20-EPOXYTAX-11-ENE-2.ALPHA.,4,13.ALPHA.-TRIYL 4-ACETATE 2-BENZOATE 13-((2R,3S)-3-(((TERT-BUTOXY)CARBONYL)AMINO)-2-HYDROXY-3-PHENYLPROPANOATE)', '1-HYDROXY-7beta,10beta-DIMETHOXY-9-OXO-5beta,20-EPOXYTAX-11-ENE-2alpha,4,13alpha-TRIYL 4-ACETATE 2-BENZOATE 13-((2R,3S)-3-(((TERT-BUTOXY)CARBONYL)AMINO)-2-HYDROXY-3-PHENYLPROPANOATE)', '1-hydroxy-7beta,10beta-dimethoxy-9-oxo-5beta,20-epoxytax-11-ene-2alpha,4,13alpha-triyl 4-acetate 2-benzoate 13-((2R,3S)-3-(((tertbutoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoate)', 'CABAZITAXEL', 'Cabazitaxel', '183133-96-2']	835.377906	4.4583800000000045	both	mcedrug	pluskal_fda_drugs_5005_G10_id
UREBDLICKHMUKA-CXSFZGCWSA-N	UREBDLICKHMUKA	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	dexamethasone	['dexamethasone', '50-02-2', 'Decadron', 'Maxidex', 'Hexadecadrol', 'Dexamethazone', 'Dexasone', 'Hexadrol', 'Aeroseb-Dex', 'Fluormethylprednisolone', 'Desametasone', 'Superprednol', 'Visumetazone', 'Cortisumman', 'Decaderm', 'Decaspray', 'Dexacortal', 'Dexacortin', 'Gammacorten', 'Millicorten', 'Oradexon', 'Auxiron', 'Calonat', 'Dexason', 'Dexone', 'Prednisolone F', 'Dectancyl', 'Deltafluorene', 'Desamethasone', 'Desameton', 'Fortecortin', 'Mediamethasone', 'Mymethasone', 'Decalix', 'Dekacort', 'Dexacort', 'Dexameth', 'Dinormon', 'Loverine', 'Luxazone', 'Azium', 'Dexa-Scheroson', 'Dexa-sine', 'Isopto-Dex', 'Aeroseb-D', 'Anaflogistico', 'Aphtasolon', 'Decacortin', 'Decasone', 'Dergramin', 'Desadrene', 'Deseronil', 'Dexadeltone', 'Dexafarma', 'Dexalona', 'Dexapolcort', 'Dexinolon', 'Dexinoral', 'Dextelan', 'Policort', 'Spoloven', 'Corsone', 'Deronil', 'Dexapos', 'Mexidex', 'Sunia Sol D', 'Bisu DS', 'Dexa Mamallet', 'Dexa-Cortidelt', 'Dexa-Cortisyl', 'Prednisolon F', 'Lokalison F', 'Ocu-trol', 'Dex-ide', 'SK-Dexamethasone', 'Dexamethasonum', 'Dexaprol', 'Fluormone', 'Decagel', 'Dexone 4', 'Hexadrol Elixir', 'Pet Derm III', 'Dexamethasone Intensol', 'Hl-dex', 'Methylfluorprednisolone', 'Dexone 0.5', 'Dexone 1.5', 'Dexametasona', 'Fluorocort', 'Decaject', 'Decameth', 'Dexone 0.75', 'Dexpak', 'Dxms', 'Dexamethasone alcohol', 'Hexadrol Tablets', 'Desametasone [DCIT]', 'Decacort', 'Dexamonozon', 'Dextenza', 'Turbinaire', 'Ozurdex', '9alpha-Fluoro-16alpha-methylprednisolone', 'Dexametasona [INN-Spanish]', 'Dexamethasonum [INN-Latin]', 'Dezone', 'Decadron Tablets, Elixir', 'Azium (Veterinary)', 'Dexametasone', 'Dexamethansone', 'Adexone', 'Osurdex', 'Posurdex', 'Dexycu', 'DexaSite', 'OTO-104', 'Corson', 'MK 125', 'NSC 34521', '16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol', '16alpha-Methyl-9alpha-fluoroprednisolone', '(3H)-Dexamethasone', 'Azimycin (Veterinary)', 'delta1-9alpha-Fluoro-16alpha-methylcortisol', '1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone', 'Naquasone (Veterinary)', 'Tresaderm (Veterinary)', 'CCRIS 7067', 'Diodex', 'DTXSID3020384', 'HSDB 3053', 'ISV-305', 'Zema-Pak', '16-alpha-Methyl-9-alpha-fluoroprednisolone', '9-alpha-Fluoro-16-alpha-methylprednisolone', 'UNII-7S5I7G3JQL', '16-alpha-Methyl-9-alpha-fluoro-delta1-hydrocortisone', 'EINECS 200-003-9', '7S5I7G3JQL', 'MFCD00064136', 'NSC-34521', '16alpha-Methyl-9alpha-fluoro-delta(sup 1)-hydrocortisone', 'DXM [Steroid]', '16-alpha-Methyl-9-alpha-fluoro-delta(sup 1)-hydrocortisone', 'HEMADY', '(11beta,16alpha)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '16-alpha-Methyl-9-alpha-fluoro-1-dehydrocortisol', 'Dexamethasone (GMP)', 'Dexamethasone, topical', 'CHEBI:41879', 'AI3-50934', 'delta(sup 1)-9-alpha-Fluoro-16-alpha-methylcortisol', '9A-FLUORO-16BETA-METHYLPREDNISOLONE', 'Prednisolone, 9alpha-fluoro-16alpha-methyl-', 'DTXCID10384', 'MLS001332507', '16.alpha.-Methyl-9.alpha.-fluoroprednisolone', 'Dexamethasone [USP:INN:BAN:JAN]', 'DXM (Steroid)', '9-Fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', '[3H]-dexamethasone', 'DEXA', '[3H]dexamethasone', 'CIPRODEX COMPONENT DEXAMETHASONE', 'Decaject-L.A.', 'MAXITROL COMPONENT DEXAMETHASONE', 'TOBRADEX COMPONENT DEXAMETHASONE', '(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', 'DEXACIDIN COMPONENT DEXAMETHASONE', 'DEXASPORIN COMPONENT DEXAMETHASONE', 'Aphthasolone', 'DEXAMETHASONE COMPONENT OF CIPRODEX', 'DEXAMETHASONE COMPONENT OF MAXITROL', 'DEXAMETHASONE COMPONENT OF TOBRADEX', 'TOBRADEX ST COMPONENT DEXAMETHASONE', 'DEXAMETHASONE COMPONENT OF DEXACIDIN', 'Dexa-Mamallet', 'DEXAMETHASONE COMPONENT OF DEXASPORIN', 'DEXAMETHASONE COMPONENT OF TOBRADEX ST', '9.alpha.-Fluoro-16.alpha.-methylprednisolone', 'Dexametasona (INN-Spanish)', 'Dexamethasonum (INN-Latin)', '(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'C22H29FO5', 'DEXAMETHASONE (MART.)', 'DEXAMETHASONE [MART.]', '16.alpha.-Methyl-9.alpha.-fluoro-1-dehydrocortisol', 'DEXAMETHASONE (USP-RS)', 'DEXAMETHASONE [USP-RS]', '1-Dehydro-16.alpha.-methyl-9.alpha.-fluorohydrocortisone', 'Dexamethasone (USP:INN:BAN:JAN)', 'DEXAMETHASONE (EP MONOGRAPH)', 'DEXAMETHASONE [EP MONOGRAPH]', 'DEXAMETHASONE (USP MONOGRAPH)', 'DEXAMETHASONE [USP MONOGRAPH]', 'Dexamethasone Base', 'Decadron (TN)', '(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'SMR000857119', 'BETAMETHASONE IMPURITY A (EP IMPURITY)', 'BETAMETHASONE IMPURITY A [EP IMPURITY]', 'dexamethasone (tetramethyl-rhodamine conjugated )', 'Prednisolone, 9.alpha.-fluoro-16.alpha.-methyl-', 'alin', 'Amplidermis', 'Cortidexason', 'Dexafluorene', 'Dexamecortin', 'Dexamethsone', 'Fluorodelta', 'Aacidexam', 'Baycadron', 'Decadrol', 'Dexabliss', 'Dexachel', 'Dexalocal', 'Dexasine', 'Spersadex', '.delta.(sup 1)-9-.alpha.-Fluoro-16-.alpha.-methylcortisol', '16.alpha.-Methyl-9.alpha.-fluoro-.delta.(sup1)-hydrocortisone', 'Dxevo', 'NSC34521', 'TaperDex', 'Aknichthol Dexa', 'Alin Oftalmico', 'Anemul mono', 'Azium Solution', 'Dexium Tablets', 'Azium Powder', 'Dexa-Rhinosan', '.gamma.corten', 'ZoDex', 'Alin Depot', 'Baycuten N', 'Lokalison-F', 'Apo-dexamethasone', 'Decadron DP', 'Dexasone 4mg', 'Alba-Dex', 'Zonometh Solution', 'Dexameth-A-Vet', 'PHL-dexamethasone', 'PMS-dexamethasone', 'TaperDex 6-day', 'TaperDex 7-day', 'Decasone R.p.', 'Dexamethasone-omega', 'NCGC00091019-08', 'Dexasone 0.5mg', 'TaperDex 12-day', 'HiDex 6-day', 'Dexasone 0.75mg', 'Sandoz Dexamethasone', 'Dexamethasone1.5 mg', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11beta,16alpha)-', 'Dexamethasone Solution', 'Dexamethasone Injection', 'DEXYCU KIT', 'Maxidex Ont 0.1%', 'Maxidex Sus 0.1%', 'Azium Boluses 10 mg', 'Dexamethasone 1.5 mg', 'Pet Derm III Tablets', 'Dexameth-A-Vet Injection', 'Spectrum5_002019', 'Azium Tablets 0.25 mg', 'DEXAMETHASONE 6-Day', 'Azium Oral Solution 2 mg', 'DEXAMETHASONE [MI]', 'MolMap_000018', 'DEXAMETHASONE [INN]', 'DEXAMETHASONE [JAN]', 'SCHEMBL3774', '16-alpha-Methyl-9-alpha-fluoro-1,4-pregnadiene-11-beta,17-alpha,21-triol-3,20-dione', '16-alpha-Methyl-9-alpha-fluoro-11-beta,17-alpha,21-trihydroxypregna-1,4-diene-3,20-dione', '4-alpha-Fluoro-16-alpha-methyl-11-beta,17,21-trihydroxypregna-1,4-diene-3,20-dione', '9-alpha-Fluoro-16-alpha-methyl-1,4-pregnadiene-11-beta,17-alpha,21-triol-3,20-dione', 'DEXAMETHASONE [HSDB]', 'BIDD:PXR0060', 'BSPBio_000995', 'DEXAMETHASONE [VANDF]', 'MLS001055412', 'MLS001332508', 'BIDD:ER0494', 'Dexamethasone Sterile Solution', 'sustained-release dexamethasone', 'DEXAMETHASONE [WHO-DD]', 'DEXAMETHASONE [WHO-IP]', 'CHEMBL384467', 'GTPL2768', 'GTPL3447', 'SGCUT00126', '9-Fluoro-16-methylprednisolone', 'Ak Dex Oph Otic Soln 0.1%', 'DEXAMETHASONE [EMA EPAR]', 'BDBM18207', 'Dexamethasone (anti-inflammatory)', 'Dexamethasone (JP17/USP/INN)', '1p93', 'DEXAMETHASONE [GREEN BOOK]', 'HMS1792A17', 'HMS1990A17', 'HMS2089N13', 'HMS2235F08', 'HMS3039L11', 'HMS3259N11', 'HMS3403A17', 'Azium Aqueous Suspension Veterinary', 'DEXAMETHASONE [ORANGE BOOK]', 'AMY28815', 'to_000038', 'Tox21_200122', 'Dexamethasone, >=97.0% (HPLC)', 'HB2521', 'HY-14648G', 'IBI-10090', 'MK-125', 's1322', 'Dexamethasone 1.0 mg/ml in Methanol', 'DEXAMETHASONUM [WHO-IP LATIN]', 'PMS Dexamethasone Elixir 0.5mg/5ml', 'AKOS005259009', 'AKOS015895509', 'CCG-264887', 'CS-1505', 'DB01234', 'KS-1451', 'NC00645', 'alpha -Fluoro-16-alpha -methylcortisol', 'CAS-50-02-2', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-16alpha-methyl-', 'SMP1_000092', 'Dexamethasone, >=98% (HPLC), powder', 'NCGC00091019-01', 'NCGC00091019-02', 'NCGC00091019-03', 'NCGC00091019-04', 'NCGC00091019-05', 'NCGC00091019-06', 'NCGC00091019-07', 'NCGC00091019-23', 'NCGC00257676-01', '(11beta,16alpha)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione labeled with tritium', '(8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]ph', '23495-06-9', '9alpha-fluoro-16alpha-methyl-Prednisolone', 'AC-11056', 'HY-14648', 'NCI60_003067', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, labeled with tritium, (11beta,16alpha)-', 'SMR001227192', 'Fluoro-9alpha Methyl-16alpha Prednisolone', '16alpha -Methyl-9alpha -fluoroprednisolone', '9alpha -Fluoro-16alpha -methylprednisolone', 'Dexamethasone, tested according to Ph.Eur.', 'CS-0626118', 'NS00000344', 'EN300-52607', 'D00292', 'Dexamethasone, meets USP testing specifications', 'Prednisolone, 9alpha -fluoro-16alpha -methyl-', '9.alpha.-Fluoro-16.alpha.-methyl-1,20-dione', 'AB00918428-05', 'AB00918428-08', 'AB00918428-09', 'AB00918428_10', '16alpha -Methyl-9alpha -fluoro-1-dehydrocortisol', '16Alpha-methyl-9alpha-fluoro-delta1-hydrocortisone', 'Dexamethasone, VETRANAL(TM), analytical standard', 'Q422252', '1-Dehydro-16alpha-methyl-0alpha-fluorohydrocortisone', 'delta(Sup1)-9-alpha-fluoro-16-alpha-methylcortisol', 'Q-200939', 'BRD-K38775274-001-02-3', 'BRD-K38775274-001-06-4', 'DEXAMETHASONE ACETATE IMPURITY A [EP IMPURITY]', '1-Dehydro-16alpha -methyl-9alpha -fluorohydrocortisone', '9-Fluoro-11alpha -methylpregna-1,4-diene-3,20-dione', 'Dexamethasone, British Pharmacopoeia (BP) Assay Standard', 'Z756391748', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11alpha -methyl-', 'Dexamethasone, European Pharmacopoeia (EP) Reference Standard', 'WLN: L E5 B666 OV KU MUTJ A1 BF CQ E1 FV1Q FQ G1', 'Dexamethasone, powder, BioReagent, suitable for cell culture, >=97%', 'Dexamethasone, United States Pharmacopeia (USP) Reference Standard', '16-.alpha.-Methyl-9-.alpha.-fluoro-1,17-.alpha.,21-triol-3,20-dione', '4.alpha.-Fluoro-16.alpha.-methyl-11.beta.-17,4-diene-3,20-dione', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methyl-', '16.alpha.-Methyl-9.alpha.-fluoro-11.beta.-17.alpha.-21-trihydroxypregna-1,20-dione', '9-Fluoro-11.beta.,21-trihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione', '9-fluoro-16alpha-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione', '9.alpha.-Fluoro-11.beta.-17.alpha.- 21-trihydroxy-16.alpha.-methylpregna-1,20-dione', '9alpha-Fluoro-16alpha-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'Dexamethasone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Dexamethasone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Dexamethasone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Dexamethasone, powder, gamma-irradiated, BioXtra, suitable for cell culture, >=80% (HPLC)', 'Pregna-1,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11.beta.,16.alpha.)-', '(11.BETA.,16.ALPHA.)-9-FLUORO-11,17,21-TRIHYDROXY-16-METHYLPREGNA-1,4-DIENE-3,20-DIONE', '(11alpha,14beta,16alpha,17alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-3,6-dien-5-one', '1050677-47-8', '9.alpha.-Fluoro-16.alpha.-methyl-11.beta.,21.beta.-trihydroxy-pregna-1,4-diene-3,20-dione', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11,17,21-TRIHYDROXY-16-METHYL-,(11.BETA.,16.ALPHA.)-9-FLUORO-11.BETA.,17,21-TRIHYDROXY-16.ALPHA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE', 'dexamethasone', 'Dexamethasone', '50-02-2']	392.199902	1.8957	both	mcedrug	pluskal_fda_drugs_5005_G10_id
XIIOFHFUYBLOLW-UHFFFAOYSA-N	XIIOFHFUYBLOLW	COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1	COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1	Selpercatinib	['Selpercatinib', '2152628-33-4', 'Retevmo', 'CEGM9YBNGD', 'Serpercatinib', 'Ret inhibitor loxo-292', 'LY3527723', 'LOXO292', 'Selpercatinib [INN]', 'Selpercatinib [USAN]', 'UNII-CEGM9YBNGD', 'Selpercatinib(LOXO-292)', '6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile', 'LY-3527723', 'WHO 10967', '6-(2-hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile', '6-(2-Hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]hept-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile', '6-(2-Hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo(3.1.1)heptan-3-yl)pyridin-3-yl)pyrazolo(1,5-a)pyridine-3-carbonitrile', 'Pyrazolo(1,5-a)pyridine-3-carbonitrile, 6-(2-hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxy-3-pyridinyl)methyl)-3,6-diazabicyclo(3.1.1)hept-3-yl)-3-pyridinyl)-', 'example 163 (WO2018071447A1)', 'example 163 [WO2018071447A1]', 'selpercatinibum', '6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile', 'Pyrazolo[1,5-a]pyridine-3-carbonitrile, 6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]hept-3-yl]-3-pyridinyl]-', 'Retevmo (TN)', 'SELPERCATINIB [MI]', 'SELPERCATINIB [JAN]', 'LOXO-292; Selpercatinib', 'Selpercatinib [USAN:INN]', 'SELPERCATINIB [WHO-DD]', 'CHEMBL4559134', 'SCHEMBL20071478', 'Selpercatinib (JAN/USAN/INN)', 'GTPL10318', 'RET Kinase Inhibitor LOXO-292', 'BDBM296429', 'DTXSID901026442', 'SELPERCATINIB [ORANGE BOOK]', 'BCP29047', 'CLD62833', 'EX-A2859', 'NSC818434', 's8781', 'ZB1574', 'US10112942, Example 163', 'US10112942, Example 166', 'US10112942, Example 183', 'AKOS037649115', 'NSC-818434', 'AC-31588', 'BS-16622', 'LOXO-292;LOXO 292;LOXO292', 'Selpercatinib (LOXO-292, ARRY-192)', 'HY-114370', 'CS-0084279', 'D11713', 'D77980', 'A929273', 'EN300-27032767', '6-(2-Hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo(3.1.1)heptan-3-yl)pyridin-3-yl)pyrazolo(1,5-a)pyridine-3-carbonitril', 'Selpercatinib', 'Selpercatinib', '2152628-33-4']	525.248838	1.2753000000000008	positive	mcedrug	pluskal_fda_drugs_5005_G10_id
OLAHOMJCDNXHFI-UHFFFAOYSA-N	OLAHOMJCDNXHFI	COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1	COc1cc(N(CCNC(C)C)c2cc3nc(-c4cn(C)nc4)cnc3cc2)cc(OC)c1	Erdafitinib	"['Erdafitinib', '1346242-81-6', 'JNJ-42756493', 'Balversa', 'UNII-890E37NHMV', '890E37NHMV', 'JNJ42756493', 'N1-(3,5-dimethoxyphenyl)-N2-isopropyl-N1-(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)ethane-1,2-diamine', '1,2-Ethanediamine, N1-(3,5-dimethoxyphenyl)-N2-(1-methylethyl)-N1-(3-(1-methyl-1H-pyrazol-4-yl)-6-quinoxalinyl)-', 'PAN-FGFR TYROSINE KINASE INHIBITOR JNJ-42756493', 'compound 4 (WO2011135376)', 'compound 4 [WO2011135376]', ""N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine"", 'N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-{2-[(propan-2-yl)amino]ethyl}quinoxalin-6-amine', 'Erdafitinib [INN]', 'Erdafitinib [USAN:INN]', 'erdafitinibum', 'Balversa (TN)', 'ERDAFITINIB [MI]', 'ERDAFITINIB [JAN]', 'Erdafitinib (USAN/INN)', 'ERDAFITINIB [USAN]', 'ERDAFITINIB [WHO-DD]', 'GTPL9039', 'SCHEMBL2583760', 'CHEMBL3545376', 'ERDAFITINIB [ORANGE BOOK]', 'Erdafitinib(JNJ-42756493)', 'Erdafitinib; JNJ-42756493', 'C25H30N6O2', 'DTXSID001027936', 'JNJ-42756493 (Erdafitinib)', 'AMY31119', 'BCP20346', 'EX-A2564', 'BDBM50525939', 'MFCD28502040', 'NSC781556', 's8401', 'AKOS030526429', 'CCG-269200', 'CS-4988', 'DB12147', 'NSC-781556', 'SB16854', 'NCGC00475735-01', 'AC-30222', 'AS-35040', 'HY-18708', 'JNJ 42756493', ""N-(3,5-dimethoxyphenyl)-N'-(1-methylethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine"", 'NS00073477', 'D10927', 'A857165', 'Q27077213', '5SF', ""N-(3,5-dimethoxyphenyl)-N'-(1-methylethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;Erdafitinib"", 'Erdafitinib', 'Erdafitinib', '1346242-81-6']"	446.243024	1.6891199999999995	positive	mcedrug	pluskal_fda_drugs_5005_G10_id
IUWVALYLNVXWKX-UHFFFAOYSA-N	IUWVALYLNVXWKX	CCCCOC(=O)c1ccc(N)cc1	CCCCOC(=O)c1ccc(N)cc1	Butyl 4-aminobenzoate	['Butyl 4-aminobenzoate', 'butamben', '94-25-7', 'Butesin', 'Butyl aminobenzoate', 'Butylcaine', 'Butesine', 'Butoform', 'Planoform', 'Scuroform', 'Scuroforme', 'BUTYL P-AMINOBENZOATE', '4-(Butoxycarbonyl)aniline', 'Butyl keloform', 'Benzoic acid, 4-amino-, butyl ester', 'N-Butyl p-aminobenzoate', 'p-Aminobenzoic acid butyl ester', '4-Aminobenzoic acid butyl ester', '4-Aminobenzoic Acid n-Butyl Ester', 'n-Butyl-p-aminobenzoate', 'Butyl PABA', 'Benzoic acid, p-amino-, butyl ester', 'MFCD00017112', 'NSC 128464', '4-amino butylbenzoate', 'p-Aminobenzoic acid, butyl ester', 'Butylester kyseliny p-aminobenzoove', 'NSC-128464', 'MLS000028721', 'CHEBI:3231', 'DTXSID7022417', 'EFW857872Q', 'NSC128464', 'CAS-94-25-7', 'NCGC00016353-03', 'SMR000059139', 'Butamben [USAN]', 'DTXCID102417', 'Butsein', 'CCRIS 5891', 'HSDB 4245', 'Butamben [USAN:USP]', 'SR-01000721933', 'EINECS 202-317-1', '4-Aminobenzoic acid butyl', 'BRN 1211465', 'Butoforme', 'UNII-EFW857872Q', 'AI3-02284', 'Butylester kyseliny p-aminobenzoove [Czech]', 'Butamben (USP)', 'Prestwick_994', 'Butesin (TN)', 'butyl -4-aminobenzoate', 'Spectrum_000025', 'BUTAMBEN [HSDB]', 'n-butyl 4-aminobenzoate', 'Opera_ID_633', 'SpecPlus_000829', 'BUTAMBEN [MI]', 'BUTAMBEN [VANDF]', 'Prestwick0_000761', 'Prestwick1_000761', 'Prestwick2_000761', 'Prestwick3_000761', 'Spectrum2_000850', 'Spectrum3_001848', 'Spectrum4_000832', 'Spectrum5_001496', 'BUTAMBEN [USP-RS]', 'BUTYL PABA [INCI]', 'WLN: ZR DVO4', 'SCHEMBL81735', 'BSPBio_000802', 'BSPBio_003236', 'KBioGR_001403', 'KBioSS_000385', 'MLS002303044', 'BIDD:ER0674', 'DivK1c_000838', 'DivK1c_006925', 'SPECTRUM1500767', 'SPBio_000839', 'SPBio_002741', 'BPBio1_000884', 'CHEMBL127516', 'BUTAMBEN [USP MONOGRAPH]', 'HMS502J20', 'KBio1_000838', 'KBio1_001869', 'KBio2_000385', 'KBio2_002953', 'KBio2_005521', 'KBio3_002736', 'Butyl 4-?Aminobenzoate(Butamben)', 'NINDS_000838', 'p-Aminobenzoic acid n-butyl ester', 'ABBOTT-34842 FREE BASE', 'HMS1570I04', 'HMS1921G20', 'HMS2092K06', 'HMS2097I04', 'HMS2234M07', 'HMS3372C17', 'HMS3714I04', 'HMS3885N08', 'Pharmakon1600-01500767', 'BUTYL AMINOBENZOATE [MART.]', 'HY-B1430', 'Tox21_110392', 'Tox21_200378', 'BUTYL AMINOBENZOATE [WHO-DD]', 'CCG-40317', 'NSC757433', 's4583', 'AKOS000119787', 'Tox21_110392_1', 'CS-4822', 'DB11148', 'NSC-757433', 'IDI1_000838', 'NCGC00016353-01', 'NCGC00016353-02', 'NCGC00016353-04', 'NCGC00016353-05', 'NCGC00016353-06', 'NCGC00016353-08', 'NCGC00091154-01', 'NCGC00091154-02', 'NCGC00091154-03', 'NCGC00091154-04', 'NCGC00257932-01', 'AC-13349', 'DS-13802', 'SY051932', 'SBI-0051887.P002', 'A0270', 'AB00052407', 'NS00004238', 'EN300-17938', 'C07875', 'D00730', 'W16695', 'AB00052407_12', 'AE-641/05573061', 'Q-200433', 'Q5002348', 'SR-01000721933-2', 'SR-01000721933-3', 'BRD-K27217864-001-04-1', 'BRD-K27217864-001-05-8', 'BRD-K27217864-001-15-7', 'Z57126994', 'F2190-0449', 'Butamben, United States Pharmacopeia (USP) Reference Standard', 'Butyl 4-aminobenzoate', 'Butamben', '94-25-7']	193.110279	1.79038	positive	mcedrug	pluskal_fda_drugs_5005_G10_id
UUBHZHZSIKRVIV-KCXSXWJSSA-N	UUBHZHZSIKRVIV	CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC(=O)O	CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C(=O)O	Peretinoin	['Peretinoin', '81485-25-8', '(2E,4E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid', 'Acyclic retinoid', 'NIK-333', 'Peretinoin [INN]', '3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid', '11ALM7A4RV', 'NIK333', 'E-5166', 'Peretinoin (JAN)', '(2E,4E,6E,10E)-3,7,11,15-tetramethyl-2,4,6,10,14-hexadecapentaenoic acid', 'PERETINOIN [JAN]', 'CCRIS 9040', 'E 5166', 'UNII-11ALM7A4RV', 'E5166', '(all-E)-3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid', '2,4,6,10,14-Hexadecapentaenoic acid, 3,7,11,15-tetramethyl-, (all-E)-', 'PERETINOIN [MART.]', 'PERETINOIN [WHO-DD]', 'SCHEMBL431954', 'NIK333NIK333', 'CHEMBL4303228', 'UUBHZHZSIKRVIV-KCXSXWJSSA-N', 'DTXSID801316826', '3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid', '3,7,11,15-tetramethyl-trans-2,4,6,10,14-hexadecapentaenoic acid', 'MFCD01742209', 'NK-333', 'AKOS024463297', 'CS-5529', 'NCGC00522288-01', 'AS-56168', 'HY-100008', 'C76608', 'D06406', 'A857815', 'Q18326479', 'Peretinoin', 'Peretinoin', '81485-25-8']	302.22458	5.9927000000000055	missing	mcedrug	pluskal_fda_drugs_5005_G10_id
SUBDBMMJDZJVOS-UHFFFAOYSA-N	SUBDBMMJDZJVOS	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	omeprazole	"['omeprazole', '73590-58-6', 'Losec', 'Prilosec', 'Antra', 'Audazol', 'Omeprazon', 'Mopral', 'Omapren', 'Parizac', 'Ceprandal', 'Dizprazol', 'Emeproton', 'Epirazole', 'Gastrimut', 'Gastroloc', 'Inhibitron', 'Logastric', 'Peptilcer', 'Sanamidol', 'Secrepina', 'Ulcometion', 'Belmazol', 'Dudencer', 'Gibancer', 'Indurgan', 'Inhipump', 'Miracid', 'Omepral', 'Omeprol', 'Ompanyt', 'Pepticum', 'Prazidec', 'Ramezol', 'Ulceral', 'Ulcesep', 'Ulcozol', 'Zegerid', 'Desec', 'Elgam', 'Lomac', 'Mepral', 'Omezol', 'Omisec', 'Omizac', 'Ozoken', 'Prysma', 'Ulsen', 'Ultop', 'Zefxon', 'Zimor', 'Zoltum', 'Miol', 'Ocid', 'Omed', 'OMEP', 'Omid', 'Demeprazol', 'Nopramin', 'Omezolan', 'Paprazol', 'Pepticus', 'Prazentol', 'Prazolit', 'Procelac', 'Regulacid', 'Danlox', 'Erbolin', 'Lensor', 'Morecon', 'Nilsec', 'Olexin', 'Omegast', 'Omesek', 'Ortanol', 'Proclor', 'Result', 'Ulcsep', 'Victrix', 'Zepral', 'Exter', 'Gasec', 'Ulzol', 'Tedec Ulceral', 'Omebeta 20', 'AULCER', 'Omeprazol', 'Osiren', 'Antra MUPS', 'Omez', 'Omeprazolum', 'Omerprazole', 'Gastrogard', 'Omepradex', 'H 168/68', 'Omesec', '119141-88-7', 'Omeprazol [INN-Spanish]', 'Omeprazolum [INN-Latin]', 'Nuclosina', 'Omeprazole delayed-release', '(+-)-Omeprazole', 'Omeprazole 13CD3', 'CCRIS 7099', 'HSDB 3575', 'H-168/68', 'OMZ', 'MFCD00083192', 'Prestwick_808', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole', 'NSC-751450', 'NSC-759192', 'UNII-KG60484QX9', '1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-', '6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'DTXSID6021080', 'CHEBI:77260', 'Esomeprazole sodium salt', 'KG60484QX9', '6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole', ""Aisi'aomeilazuona Esomeprazole Sodium"", '326602-80-6', 'CHEMBL1503', '2-(((3,5-Dimethyl-4-methoxy-2-pyridyl)methyl)sulfinyl)-5-methoxy-1H-benzimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole', '5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole', 'MLS000069373', 'DTXCID501080', 'ZEGERID COMPONENT OMEPRAZOLE', '73590-58-6 (free form)', 'YOSPRALA COMPONENT OMEPRAZOLE', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-3H-benzoimidazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole', 'OMEPRAZOLE COMPONENT OF ZEGERID', 'NSC 751450', 'NSC 759192', 'Omeprazole [USAN:USP:INN:BAN:JAN]', 'OMEPRAZOLE COMPONENT OF YOSPRALA', 'NCGC00016925-06', 'Esomperazole', 'SMR000058847', 'Emilok', 'CAS-73590-58-6', 'Omeprazol (INN-Spanish)', 'Omeprazolum (INN-Latin)', '5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]benzimidazole', 'OMEPRAZOLE (MART.)', 'OMEPRAZOLE [MART.]', '(s)-omeprazole sodium', '2-({[3,5-dimethyl-4-(methyloxy)pyridin-2-yl]methyl}sulfinyl)-5-(methyloxy)-1H-benzimidazole', 'OMEPRAZOLE (USP-RS)', 'OMEPRAZOLE [USP-RS]', '( -)-Omeprazole', '(R)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'OMEPRAZOLE (USP IMPURITY)', 'OMEPRAZOLE [USP IMPURITY]', 'Omeprazone', 'Omebeta', 'Omeprazen', 'OMEPRAZOLE (USP MONOGRAPH)', 'OMEPRAZOLE [USP MONOGRAPH]', 'Olit', 'Omeprazole (USAN:USP:INN:BAN:JAN)', 'Omeprazole Pellets', '5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '5-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole', 'Prilosec (TN)', '5-METHOXY-2-(((4-METHOXY-3,5,-DIMETHYL-2-PYRIDINYL)-METHYL)SULPHINYL)-1H-BENZIMIDAZOLE', '(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'SR-01000003003', 'omeprazolo', 'UlcerGard', 'OmeprazoleDR', 'welby omeprazole', '5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', 'Omeprazole Dr', 'SAN-15', '161796-78-7', 'careone omeprazole', 'Leader Omeprazole', 'Omeprazole, solid', '5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', 'AGI-010', 'Omeprazole,(S)', 'Sunmark Omeprazole', 'Topcare Omeprazole', '24 hr omeprazole', 'Omeprazole-[d3]', 'Equaline Omeprazole', 'good now omeprazole', '(RS)-6-METHOXY-2-((4-METHOXY-3,5-DIMETHYLPYRIDIN-2-YL) METHYLSULFINYL)-1H-BENZO(D)IMIDAZOLE', '(RS)-6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl) methylsulfinyl)-1H-benzo[d]imidazole', 'Care One Omeprazole', 'DG health omperazole', 'Dg Health Omeprazole', 'Omeprazole - Bio-X', 'caring mill omeprazole', 'Good Sense Omeprazole', 'Sound Body Omeprazole', 'Up and Up Omeprazole', 'DM-3458', '5-Methoxy-2-', 'Omeprazole (Prilosec)', 'Core Values Omeprazole', 'Health Mart Omeprazole', 'Members Mark Omeprazole', 'OMEPRAZOLE [MI]', 'Harris Teeter Omeprazole', 'OmeprazoleDelayed Release', 'OMEPRAZOLE [INN]', 'OMEPRAZOLE [JAN]', 'Maybridge4_002645', 'Opera_ID_1863', 'Prestwick0_000493', 'Prestwick1_000493', 'Prestwick2_000493', 'Prestwick3_000493', 'Quality Choice Omeprazole', 'Signature Care Omeprazole', '(.+/-.)-Omeprazole', 'OMEPRAZOLE [HSDB]', 'OMEPRAZOLE [USAN]', 'O0359', 'Exchange Select Omeprazole', 'Family Wellness Omeprazole', 'OMEPRAZOLE [VANDF]', 'UPCMLD-DP075', 'cid_4594', 'foster and thrive omeprazole', 'SCHEMBL1191', 'OMEPRAZOLE [WHO-DD]', 'H 16868', 'H168/68', 'Kirkland Signature Omeprazole', 'BSPBio_000385', 'Berkley and Jensen Omeprazole', 'MLS001076112', 'MLS001424148', 'MLS006010400', 'MLS006011759', 'BIDD:GT0189', 'SPBio_002306', 'BPBio1_000425', 'CHEBI:7772', 'GTPL4279', 'Omeprazole (JP17/USP/INN)', 'Esomeprazole sodium salt hydrate', 'OMEPRAZOLE [GREEN BOOK]', 'OMEPRAZOLE [ORANGE BOOK]', 'SCHEMBL11995456', 'UPCMLD-DP075:001', 'CHEBI:91766', 'Equate omeprazole delayed release', 'A02BC01', 'Good Neighbor Pharmacy Omeprazole', 'TopCare Omeprazole delayed release', 'equaline omeprazole delayed release', 'HMS1528I05', 'HMS1569D07', 'HMS2052G17', 'HMS2090E16', 'HMS2090F11', 'HMS2096D07', 'HMS2232B21', 'HMS3269D17', 'HMS3394G17', 'HMS3413J07', 'HMS3651A11', 'HMS3677J07', 'HMS3713D07', 'Pharmakon1600-01505693', '(S)-Omeprazole sodium salt hydrate', 'AMY30573', 'BCP05852', 'BCP13592', 'BCP21299', 'HY-B0113', '2,3,5-Trimethylpyridine/Omeprazole', 'Tox21_110686', 'Tox21_200509', 'AC-401', 'BDBM50103597', 'BDBM50241343', 'DL-462', 'good sense omeprazole delayed release', 'MFCD23135254', 'NSC751450', 'NSC759192', 's1389', '119141-88-7 (base)', 'AKOS005066653', 'AKOS015895343', 'Tox21_110686_1', 'AC-4676', 'CCG-101130', 'CCG-213517', 'CS-1868', 'DB00338', 'HS-0055', 'NC00380', 'IDI1_032523', 'NCGC00016925-01', 'NCGC00016925-02', 'NCGC00016925-03', 'NCGC00016925-04', 'NCGC00016925-05', 'NCGC00016925-07', 'NCGC00016925-08', 'NCGC00016925-10', 'NCGC00016925-11', 'NCGC00021522-03', 'NCGC00021522-04', 'NCGC00021522-05', 'NCGC00258063-01', 'Omeprazole, analytical reference material', 'BO164173', 'SY009746', 'SY077145', 'SBI-0206896.P001', 'Equate omeprazole delayed releaseacid reducer', 'FT-0601585', 'FT-0652860', 'FT-0653294', 'FT-0673283', 'FT-0689771', 'H 199', 'NS00003806', 'SW196942-4', '6-Methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt', 'A19447', 'C07324', 'D00455', 'EN300-117238', '668985-31-7 (Mg)', 'A837865', 'A892647', 'A937349', 'Q422210', 'SR-01000003003-4', 'SR-01000003003-7', 'SR-01000003003-8', '5-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)', 'BRD-A55962179-001-04-9', 'BRD-A55962179-001-08-0', 'BRD-A55962179-001-20-5', 'BRD-A88691025-001-07-4', 'F0001-2386', 'Z1501475006', 'Omeprazole, British Pharmacopoeia (BP) Reference Standard', 'Omeprazole, European Pharmacopoeia (EP) Reference Standard', 'Omeprazole, United States Pharmacopeia (USP) Reference Standard', '2-(3-methoxy-2,4-dimethylbenzylsulfinyl)-6-methoxy-1H-benzo[d]imidazole', '5-Methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2- pyridinyl)methyl)sulfinyl)-', 'Omeprazole, Pharmaceutical Secondary Standard; Certified Reference Material', '(+)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-sulfinyl]-1h-benzimidazole', '(-)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-sulfinyl]-1h-benzimidazole', '(RS)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '(RS)-5-Methoxy-2-(4-methoxy-3,5-dimethyl-2-pyridylmethylsulphinyl)benzimidazole', '(S)-5-Methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-3H-benzoimidazole', '1H-Benzimidazole,5-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyrdinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1 H-benzimidazole', '5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-(2-(4-methoxy-3,5-dimethylpyridin-2-yl)ethylsulfinyl)-1H-benzo[d]imidazole', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl- 1H-benzimidazole', '5-Methoxy-2-[(RS)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-[[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulphinyl]-1H-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-benzimidazole', '5-methoxy-2-[[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulphinyl]1H-benzimidazole', '6-methoxy-2-(((4-methoxy-3,5-dimethyl pyridin-2-yl)methyl)sulfinyl)-1h-benzo[d]imidazole', '6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole', '6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-1H-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy-3,5dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4-methoxy3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1h-benzimidazole', '6-methoxy-2-[[(4methoxy-3,5-dimethyl2-pyridinyl)methyl]sulfinyl]-1h-benzimidazole', 'Omeprazole for peak identification, European Pharmacopoeia (EP) Reference Standard', 'rac-5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '(omeprazole)5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '1H-BENZIMIDAZOLE,6-METHOXY-2-[(R)-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDINYL)METHYL]SULFINYL]-', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole (omeprazole)', '5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole(Omeprazole)', 'omeprazole', 'Omeprazole', '73590-58-6']"	345.114712	1.2743599999999995	both	mcedrug	pluskal_fda_drugs_5005_G10_id
OUZWUKMCLIBBOG-UHFFFAOYSA-N	OUZWUKMCLIBBOG	CCOc1cc2c(cc1)nc(S(N)(=O)=O)s2	CCOc1cc2c(cc1)nc(S(N)(=O)=O)s2	ethoxzolamide	['ethoxzolamide', '452-35-7', 'Ethoxyzolamide', '6-Ethoxy-2-benzothiazolesulfonamide', 'Ethoxazolamide', 'Ethamide', 'Cardrase', 'Etoxzolamide', 'Glaucotensil', '6-Ethoxy-1,3-benzothiazole-2-sulfonamide', 'Diuretic C', 'Mingoral', '2-Benzothiazolesulfonamide, 6-ethoxy-', 'Redupresin', '6-Ethoxybenzo[d]thiazole-2-sulfonamide', '6-Ethoxyzolamide', '6-Ethoxybenzothiazole-2-sulfonamide', 'U-4191', 'NSC 10679', 'HSDB 3268', 'EINECS 207-199-5', 'NSC-10679', 'UNII-Z52H4811WX', 'BRN 0212240', 'Ethoxzolamide [USP]', 'DTXSID1023021', 'AI3-50805', 'CHEBI:101096', 'Z52H4811WX', '6-Ethoxy-benzothiazole-2-sulfonic acid amide', 'CHEMBL18', 'Redupresin;L-643786;PNU-4191', 'MLS000028637', 'DTXCID303021', '4-27-00-04404 (Beilstein Handbook Reference)', 'NSC10679', 'MFCD00057089', 'Ethoxzolamide (USP)', 'NCGC00018249-04', 'SMR000059148', '6-Ethoxybenzothiazole-2-sulphonamide', 'Cardrase (TN)', 'CAS-452-35-7', 'EZL', 'Athamid', '3caj', '3dcw', '3mdz', 'Ethoxzolamide, EZM', '6-Ethoxy-2-benzothiazole8ulfonamide', '3dd0', 'Opera_ID_1207', 'ETHOXZOLAMIDE [MI]', '6-(ethyloxy)-1,3-benzothiazole-2-sulfonamide', 'ETHOXZOLAMIDE [HSDB]', 'SCHEMBL63941', 'MLS001077357', 'ETHOXZOLAMIDE [WHO-DD]', 'GTPL6814', 'BDBM10882', 'HMS2093J03', 'HMS2094M03', 'HMS2233N09', 'HMS3373K15', 'HMS3715F20', 'HMS3746M15', 'Pharmakon1600-01505426', 'ETHOXZOLAMIDE [ORANGE BOOK]', 'BCP24088', 'HY-B1480', 'PNU-4191', 'Tox21_110848', '6-ethoxy-2-benzothiazole sulfonamide', 'NSC759129', 'WLN: T56 BN DSJ CSZW GO2', 'AKOS015915628', 'Tox21_110848_1', 'CCG-213432', 'CS-7836', 'DB00311', 'NSC-759129', 'VS-0126', 'Benzothiazole, 6-ethoxy-2-sulfonamide-', 'NCGC00018249-01', 'NCGC00018249-02', 'NCGC00018249-03', 'NCGC00018249-05', 'NCGC00022533-04', 'NCGC00186657-01', '6-Ethoxy-2-benzothiazolesulfonamide, 97%', 'SBI-0206851.P001', '6-Ethoxy-1,3-benzothiazole-2-sulfonamide #', 'FT-0707866', 'NS00031505', 'SW220095-1', 'D02441', 'AB00383049_12', 'AB00383049_13', 'Q265352', 'SR-01000000236', 'L-643786', 'SR-01000000236-2', 'BRD-K18131774-001-10-1', 'Z995241886', 'Ethoxzolamide, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13', 'ethoxzolamide', 'Ethoxzolamide', '452-35-7']	258.013284	0.3435600000000002	both	mcedrug	pluskal_fda_drugs_5005_G10_id
BPEGJWRSRHCHSN-UHFFFAOYSA-N	BPEGJWRSRHCHSN	Cn1nnc2c(C(N)=O)ncn2c1=O	Cn1nnc2c(C(N)=O)ncn2c1=O	temozolomide	['temozolomide', '85622-93-1', 'Methazolastone', 'Temodar', 'Temodal', 'Temozolamide', '3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', 'Sch 52365', 'CCRG-81045', 'Temozolomidum [Latin]', 'Temozolodida [Spanish]', 'Temozolomidum', 'CCRG 81045', 'NSC 362856', 'Sch-52365', 'M&B 39831', 'M&B-39831', 'NSC-362856', 'CCRIS 8996', 'MB 39831', '8-Carbamoyl-3-methylimidazo(5,1-d)-1,2,3,5-tetrazin-4(3H)-one', 'M & B 39831', 'BRN 5547136', 'M-39831', '3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide', '3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide', 'NSC362856', 'CHEMBL810', '3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-as-tetrazine-8-carboxamide', 'MLS002701861', 'YF1K15M17Y', 'TMZ', 'DTXSID5043714', 'CHEBI:72564', 'Mk-7365', '3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide', 'MFCD00866492', 'NCGC00167429-01', 'Temozolodida', '3,4-dihydro-3-methyl-4-oxoimidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide', '8-CARBAMOYL-3-METHYLIMIDAZO[5,1-D]-1,2,3,5-TETRAZIN-4(3H)-ONE', 'DTXCID3023714', 'C6H6N6O2', '3,4-Dihydro-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', '3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.', '3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide', 'SMR000466338', 'Temodal (TN)', 'Temodar (TN)', 'CAS-85622-93-1', 'Temozolomide, VETRANAL(TM), analytical standard', 'SR-01000759347', 'temozolomida', 'UNII-YF1K15M17Y', 'Temozolomide (JAN/USAN/INN)', 'Temozolomide [USAN:INN:BAN]', '3,4-Dihydro-3-methyl-4-oxoimidazo[5,1-d]-as-tetrazine-8-carboxamide', '3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', 'Temozolomide- Bio-X', 'TEMOZOLOMIDE [MI]', 'TEMOZOLOMIDE [INN]', 'TEMOZOLOMIDE [JAN]', 'Temodar (TN) (Schering)', 'TEMOZOLOMIDE [USAN]', 'SCHEMBL3739', '4-methyl-5-oxo-2,3,4,6,8-pentazabicyclo[4.3.0]nona-2,7,9-triene-9-carboxamide', 'TEMOZOLOMIDE [VANDF]', 'TEMOZOLOMIDE [MART.]', 'MLS000759447', 'MLS001424028', 'BIDD:GT0204', 'TEMOZOLOMIDE [USP-RS]', 'TEMOZOLOMIDE [WHO-DD]', 'GTPL7301', 'TEMOZOLOMIDE [EMA EPAR]', 'Temozolomide, >=98% (HPLC)', 'BPEGJWRSRHCHSN-UHFFFAOYSA-N', 'HMS2051O12', 'HMS2090B08', 'HMS2232N13', 'HMS3264I14', 'HMS3269P05', 'HMS3372K13', 'HMS3393O12', 'HMS3413D06', 'HMS3654N05', 'HMS3677D06', 'HMS3713H16', 'Pharmakon1600-01502289', 'TEMOZOLOMIDE [ORANGE BOOK]', 'TEMOZOLOMIDE [EP MONOGRAPH]', '3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', 'BCP03692', 'TEMOZOLOMIDE [USP MONOGRAPH]', 'Tox21_112433', 'AC-758', 'BDBM50034562', 'DL-190', 'NSC759883', 's1237', '3-Methyl-4-oxo-3,4-dihydroimidazo-[5,1-d][1,2,3,5]tetrazine-8-carboxamide', '3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetraazine-8-carboxamide', 'AKOS005557098', 'Tox21_112433_1', 'CCG-100870', 'CS-0943', 'DB00853', 'KS-1216', 'NC00120', 'NSC-759883', 'Imidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo-', 'NCGC00167429-02', 'NCGC00167429-04', 'NCGC00167429-05', 'BP-25388', 'BT164447', 'HY-17364', 'NCI60_003316', 'BCP0726000154', 'Temozolomide 100 microg/mL in Acetonitrile', 'AM20110227', 'FT-0630936', 'FT-0674845', 'NS00004198', 'SW197500-4', 'T2744', 'D06067', 'EN300-122324', 'AB00639915-06', 'AB00639915-08', 'AB00639915-09', 'AB00639915_10', 'AB00639915_11', 'A841386', 'Q425088', 'Q-201786', 'SR-01000759347-4', 'SR-01000759347-5', 'BRD-K32107296-001-04-5', 'Z1201620684', '3-methyl-4-oxo-8-imidazo[5,1-d][1,2,3,5]tetrazinecarboxamide', 'Temozolomide, United States Pharmacopeia (USP) Reference Standard', '3-methyl-4-oxidanylidene-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide', '3-METHYL-4-OXO-8-IMIDAZOLO[5,1-D][1,2,3,5]TETRAZINECARBOXAMIDE', '3-Methyl-8-aminocarbonyl-imidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one', 'Imidazo[5,2,3,5-tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo-', '{Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide,} 3, 4-dihydro-3-methyl-4-oxo-', 'Temozolomide, Pharmaceutical Secondary Standard; Certified Reference Material', '3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide (Temozolomide)', '3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide(Temozolomide)', 'temozolomide', 'Temozolomide', '85622-93-1']	194.055223	-1.44713	missing	mcedrug	pluskal_fda_drugs_5005_G11_id
QZZUEBNBZAPZLX-QFIPXVFZSA-N	QZZUEBNBZAPZLX	CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1	CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1	Indacaterol	['Indacaterol', '312753-06-3', 'Onbrez', 'QAB-149', 'QAB149', 'Arcapta', 'QAB 149', 'Indacterol', 'UNII-8OR09251MQ', 'Indacaterol [USAN:INN:BAN]', '8OR09251MQ', '5-(2-(5,6-Diethylindan-2-ylamino)-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one', '5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one', 'CHEMBL1095777', 'CHEBI:68575', '753498-25-8', '312753-06-3 (free base)', '(R)-5-(2-(5,6-diethyl-2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one', '(R)-5-[2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one', '5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one', '5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one', 'Indacaterol [INN]', 'Indacaterol (USAN/INN)', '5-{(1R)-2-((5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one', 'INDACATEROL [MI]', 'INDACATEROL [USAN]', 'INDACATEROL [VANDF]', 'INDACATEROL [MART.]', 'SCHEMBL48098', 'INDACATEROL [WHO-DD]', 'GTPL7455', 'DTXSID90185198', 'QZZUEBNBZAPZLX-QFIPXVFZSA-N', 'HMS3886I14', 'BCP03766', 'EX-A6067', 'BDBM50318159', 'MFCD18782702', 's5654', 'AKOS024463516', 'BCP9000787', 'CCG-268560', 'CS-0744', 'DB05039', 'NCGC00386216-07', '5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-2(1H)-quinolinone Maleic Acid', 'AC-27668', 'AS-56318', 'HY-14299', 'BCP0726000140', 'NS00005616', 'D09318', 'AB01565805_02', 'A855441', 'A900064', 'EN300-20321622', 'Q425654', 'J-521526', '(R)-5-[2-(5,6-diethyl-indan-2-ylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one', '5-[(r)-2-(5,6-diethyl-indan-2-ylamino)-1-hydroxy-ethyl]-8-hydroxy-1h-quinolin-2-one', '8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-ylamino)-ethyl]-1H-quinolin-2-one', '5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one; QAB 149', 'Benzyl hydrogen (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate', 'Indacaterol (maleate)', 'Indacaterol', 'Indacaterol (maleate)', '753498-25-8']	392.209993	2.884410000000001	both	mcedrug	pluskal_fda_drugs_5005_G11_id
ACTOXUHEUCPTEW-CEUOBAOPSA-N	ACTOXUHEUCPTEW	COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O	Spiramycin I	['Spiramycin I', 'spiramycin', '24916-50-5', '8025-81-8', 'Foromacidin A', '033ECH6IFG', 'Formacidine', 'Rovamycin', 'Provamycin', 'Leucomycin V, 9-O-(5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)-, (9(2R,5S,6R))-', 'UNII-033ECH6IFG', 'Espiramicin', 'Rovamicina', 'Rovamycine', 'Sequamycin', 'NSC-55926', 'NSC-758472', 'Leucomycin V, 9-O-((2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)-', 'NSC-64393', 'RP 5337', 'SPIRAMYCIN I [MI]', 'CHEMBL453514', 'DTXSID9023594', 's5744', 'CCG-270525', 'CS-8166', 'IL 5902', 'IL-5902', 'RP-5337', 'AC-32598', 'HY-100593', 'AB00514638', 'G12972', 'Spiramycin I (Contains up to 6% Spiramycin III)', 'Leucomycin V,9-O-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-', '[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (non-preferred name)', '2-[(4R, 5S, 6S, 7R, 9R, 10R, 11E, 13E, 16R)-6-[(2S, 3R, 4R, 5S, 6R)-5-[(2S, 4R, 5S, 6S)-4, 5-dihydroxy-4, 6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R, 5S, 6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9, 16-dimethyl-2-oxo-1-oxacyclohexadeca-11, 13-dien-7-yl]acetaldehyde', 'Spiramycin I', 'Spiramycin', '8025-81-8']	842.514005	2.3251000000000093	both	mcedrug	pluskal_fda_drugs_5005_G11_id
DOEOECWDNSEFDN-UHFFFAOYSA-N	DOEOECWDNSEFDN	C=CC(=O)Nc1cc(Nc2nc(-c3cn(C4CC4)c4c3cccc4)ccn2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nc(-c3cn(C4CC4)c4c3cccc4)ccn2)c(OC)cc1N(C)CCN(C)C	Almonertinib	['Almonertinib', 'HS-10296', '1899921-05-1', 'Aumolertinib', 'Ameile', 'Egfr T790M inhibitor HS-10296', 'Aumolertinib [USAN]', 'HS-10297', 'N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide', 'CHEMBL4761468', 'EQ143', 'T4RS462G19', 'EQ-143', 'HS-10206', '2-Propenamide, N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-', 'N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide', 'Hs 10296', 'Aumolertinib [WHO-DD]', 'AUMOLERTINIB [INN]', 'UNII-T4RS462G19', 'SCHEMBL17683063', 'GTPL11136', 'GLXC-26972', 'EX-A3721', 'ZAD92105', 'HS 10296 [WHO-DD]', 'BDBM50557548', 's8817', 'WHO 11295', 'AKOS040758756', 'AT30756', 'HS10296', 'AS-84436', 'example 26 [WO2016054987A1]', 'HY-112823', 'CS-0066162', 'Almonertinib', 'Almonertinib', '1899921-05-1']	525.285223	2.5144100000000007	positive	mcedrug	pluskal_fda_drugs_5005_G11_id
PDGKHKMBHVFCMG-UHFFFAOYSA-N	PDGKHKMBHVFCMG	CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1	CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1	Trilaciclib	"['Trilaciclib', '1374743-00-6', 'G1T28', 'Trilaciclib [USAN]', 'U6072DO9XG', 'UNII-U6072DO9XG', ""2'-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one"", ""Spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one, 7',8'-dihydro-2'-((5-(4-methyl-1-piperazinyl)-2-pyridinyl)amino)-"", ""2'-((5-(4-Methyl-1-piperazinyl)-2-pyridinyl)amino)-7',8'-dihydro-6'H-spiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one"", ""2'-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'H-spiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one"", ""2'-((5-(4-METHYLPIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO)-7',8'-DIHYDRO-6'HSPIRO(CYCLOHEXANE-1,9'-PYRAZINO(1',2':1,5)PYRROLO(2,3-D)PYRIMIDIN)-6'-ONE"", 'trilaciclibum', 'G1T28-1', 'G1T28(Trilaciclib)', 'G1T28; Cosela', 'G1T28 di-HCl', 'TRILACICLIB [INN]', 'Trilaciclib (USAN/INN)', 'TRILACICLIB [WHO-DD]', 'GTPL9626', 'CHEMBL3894860', 'SCHEMBL10082028', 'BDBM253928', 'DTXSID601337125', 'BCP25013', 'EX-A4297', 'NSC816987', 'AKOS040740452', 'DB15442', 'NSC-816987', 'SB19783', 'AC-36547', 'MS-28075', 'US9464092, T', 'HY-101467', 'CS-0021431', 'D11130', 'F90293', ""2-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[7,8-dihydropyrazino[5,6]pyrrolo[1,2-d]pyrimidine-9,1'-cyclohexane]-6-one"", ""4-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one"", 'Trilaciclib', 'Trilaciclib', '1374743-00-6']"	446.254258	1.0995400000000006	missing	mcedrug	pluskal_fda_drugs_5005_G11_id
JCKYGMPEJWAADB-UHFFFAOYSA-N	JCKYGMPEJWAADB	O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1	O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1	chlorambucil	['chlorambucil', '305-03-3', 'Ambochlorin', 'Leukeran', 'Chloroambucil', 'Chloraminophen', 'Chlorbutin', 'Chloraminophene', 'Chlorobutine', 'Amboclorin', 'Ecloril', 'Chlorbutine', 'Chlorobutin', 'Lympholysin', 'Chlocambucil', 'Linfolizin', 'Linfolysin', 'Elcoril', 'Phenylbutyric acid nitrogen mustard', 'Leukersan', 'Leukoran', 'Chlorambucilum', 'NSC-3088', '4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid', 'Cb l348', 'Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-', 'CB 1348', 'Phenylbuttersaeure-lost', '4-(4-(Bis(2-chloroethyl)amino)phenyl)butanoic acid', 'NSC 3088', 'Rcra waste number U035', 'CB-1348', 'NCI-C03485', '4-[p-[Bis(2-chloroethyl)amino]phenyl]butyric acid', 'N,N-Di-2-chloroethyl-gamma-p-aminophenylbutyric acid', '4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid', '4-(Bis(2-chloroethyl)amino)benzenebutanoic acid', 'p-(N,N-Di-2-chloroethyl)aminophenyl butyric acid', '4-(p-Bis(beta-chloroethyl)aminophenyl)butyric acid', 'Benzenebutanoic acid, 4-(bis(2-chloroethyl)amino)-', 'CHEBI:28830', 'NSC3088', '4-[Bis(2-chloroethyl)amino]benzenebutyric acid', 'MFCD00021783', '4-[Bis(2-chloroethyl)amino]benzenebutanoic acid', 'CHEMBL515', '4-(p-(Bis(2-chloroethyl)amino)phenyl)butyric acid', 'gamma-[p-Di(2-chloroethyl)aminophenyl]butyric acid', 'MLS000028443', 'Chloorambucol', 'Chlorbutinum', 'DTXSID7020263', 'Elcorin', '4-(Bis(2-chloroethyl)amino)phenylbutyric acid', 'NCI-3088', 'gamma-(p-Di(2-chloroethyl)aminophenyl)butyric acid', 'Butyric acid, 4-(p-bis(2-chloroethyl)aminophenyl)-', '18D0SL7309', 'Kyselina 4-(N,N-bis-(2-chlorethyl)-p-aminofenyl)maselna', 'NCGC00015199-08', 'Clorambucile', 'Clorambucilo', 'CAS-305-03-3', 'SMR000058372', 'Clorambucile [DCIT]', 'Leukeran tablets', '4-[Bis(2-chloroethyl)amino]phenylbutyric acid', 'DTXCID30263', '4-(4-[Bis(2-chloroethyl)amino]phenyl)butyric acid', '.gamma.-[p-Di(2-chloroethyl)aminophenyl]butyric acid', 'Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]-', 'Chlorambucilum [INN-Latin]', 'Clorambucilo [INN-Spanish]', 'p-N,N-Di-(.beta.-chloroethyl)aminophenyl butyric acid', 'N,N-Di-2-chloroethyl-.gamma.-p-aminophenylbutyric acid', 'C14H19Cl2NO2', 'CCRIS 126', 'Phenylbuttersaeure-lost [German]', 'HSDB 3026', 'SR-01000000062', 'LEUKERAN (TN)', '4-[4-[Bis(2-chloroethyl)amino]phenyl]butyric Acid', 'EINECS 206-162-0', '.gamma.-(p-bis(2-chloroethyl)aminophenyl)butyric acid', '.gamma.-[p-bis(2-chloroethyl)aminophenyl]butyric acid', '4-(p-Bis(.beta.-chloroethyl)aminophenyl)butyric acid', '4-[p-Bis(.beta.-chloroethyl)aminophenyl]butyric acid', 'RCRA waste no. U035', 'Butyric acid, 4-(p-[bis(2-chloroethyl)amino]phenyl)-', 'BRN 0999011', 'chlorambucilddv', 'gamma-(p-Bis(2-chloroethyl)aminophenyl)butyric acid', 'Chlorambucil [USP:INN:BAN]', 'AI3-26083', 'UNII-18D0SL7309', 'p-(N,N-Di-2-chlorethylaminophenyl)butyric acid', 'para-(Di(2-chloroethyl)aminophenyl)butyric acid', 'Chlorambucil,(S)', 'gamma-(p-bis(2-chloroethyl)aminophenyl)butyricacid', 'Butanoic acid, 4-(bis(2-chloroethyl)amino) benzene', 'phenyl)butanoic acid', 'p-N,N-Di-(beta-chloroethyl)aminophenyl butyric acid', 'Butyric acid, 4-(p-(bis(2-chloroethyl)amino)phenyl)', 'para-N,N-Di(beta-chloroethyl)aminophenyl butyric acid', 'N,N-Di-2-chloroethyl-gamma-para-aminophenyl butyric acid', 'Opera_ID_51', 'Spectrum_000118', 'Kyselina 4-(N,N-bis-(2-chlorethyl)-p-aminofenyl)maselna [Czech]', 'Prestwick0_001079', 'Prestwick1_001079', 'Prestwick2_001079', 'Prestwick3_001079', 'Spectrum2_000065', 'Spectrum3_000336', 'Spectrum4_000273', 'Spectrum5_000677', 'CHLORAMBUCIL [MI]', 'Lopac-C-0253', 'CHLORAMBUCIL [INN]', 'CHLORAMBUCIL [JAN]', 'Epitope ID:139977', 'CHLORAMBUCIL [HSDB]', 'CHLORAMBUCIL [IARC]', 'SCHEMBL4308', 'CHLORAMBUCIL [VANDF]', 'Chlorambucil with impurity G', 'Lopac0_000227', 'WLN: QV3R DN2G2G', 'BSPBio_001098', 'BSPBio_001971', 'CHLORAMBUCIL [MART.]', 'KBioGR_000766', 'KBioSS_000558', '4-14-00-01715 (Beilstein Handbook Reference)', 'MLS001076130', 'CHLORAMBUCIL [USP-RS]', 'CHLORAMBUCIL [WHO-DD]', 'CHLORAMBUCIL [WHO-IP]', 'DivK1c_000688', 'SPECTRUM1500171', 'Chlorambucil (JAN/USP/INN)', 'SPBio_000249', 'SPBio_002999', 'BPBio1_001208', 'GTPL7143', 'HMS502C10', 'KBio1_000688', 'KBio2_000558', 'KBio2_003126', 'KBio2_005694', 'KBio3_001191', 'NINDS_000688', 'CHLORAMBUCIL [ORANGE BOOK]', 'Chlorambucil for system suitability', 'HMS1571G20', 'HMS1920M15', 'HMS2090M19', 'HMS2091A22', 'HMS2098G20', 'HMS2235A04', 'HMS3259I10', 'HMS3372O04', 'HMS3652P08', 'Pharmakon1600-01500171', '4-(4-(bis(2-chloroethyl)amino)', 'CHLORAMBUCIL [EP MONOGRAPH]', 'AMY33445', 'BCP28394', 'CHLORAMBUCIL [USP MONOGRAPH]', 'Tox21_110096', 'Tox21_201390', 'Tox21_302996', 'BDBM50003677', 'CCG-39872', 'NSC756674', 's4288', 'CHLORAMBUCILUM [WHO-IP LATIN]', 'AKOS024319346', 'Tox21_110096_1', 'Chlorambucil, purum, >=98.0% (T)', 'CS-3118', 'DB00291', 'GS-6200', 'LP00227', 'NC00555', 'NSC-756674', 'SDCCGSBI-0050215.P005', 'IDI1_000688', 'NCGC00015199-01', 'NCGC00015199-02', 'NCGC00015199-03', 'NCGC00015199-04', 'NCGC00015199-05', 'NCGC00015199-06', 'NCGC00015199-07', 'NCGC00015199-09', 'NCGC00015199-10', 'NCGC00015199-11', 'NCGC00015199-12', 'NCGC00015199-13', 'NCGC00015199-14', 'NCGC00015199-15', 'NCGC00015199-16', 'NCGC00015199-17', 'NCGC00015199-19', 'NCGC00015199-20', 'NCGC00023250-00', 'NCGC00023250-03', 'NCGC00023250-04', 'NCGC00023250-05', 'NCGC00023250-06', 'NCGC00023250-07', 'NCGC00023250-08', 'NCGC00023250-09', 'NCGC00023250-10', 'NCGC00256464-01', 'NCGC00258941-01', 'BP-24028', 'HY-13593', 'NCI60_002639', 'SY031075', 'SBI-0050215.P004', 'WR-139013', 'AB00051938', 'C2939', 'EU-0100227', 'NS00009960', 'SW197258-4', 'A18607', 'C 0253', 'C06900', 'D00266', 'EN300-123640', 'H10484', 'AB00051938-14', 'AB00051938-15', 'AB00051938_16', 'Q415939', '4-(4-(Bis(2-chloroethyl)amino)phenyl)butanoicacid', '4[p-Bis(.beta.-chloroethyl)aminophenyl]butyric acid', 'Butanoic acid, 4-(bis(2-chloroethyl)amino)benzene-', 'SR-01000000062-2', 'SR-01000000062-4', 'SR-01000000062-7', 'W-106940', '.gamma.-(p-bis(2-chloroethyl)aminophenyl)butyricacid', 'BRD-K29458283-001-04-2', 'BRD-K29458283-001-05-9', 'BRD-K29458283-001-17-4', '4-(4-[Bis(2-chloroethyl)amino]phenyl)butanoic acid #', 'Z1552153009', '4-[4-(N,N-bis(2-chloroethyl)-amino]phenyl)butanoic acid', 'Chlorambucil, European Pharmacopoeia (EP) Reference Standard', 'Chlorambucil, United States Pharmacopeia (USP) Reference Standard', 'Chlorambucil for system suitability, European Pharmacopoeia (EP) Reference Standard', 'FT-0617365', 'chlorambucil', 'Chlorambucil', '305-03-3']	303.079284	2.9425800000000013	both	mcedrug	pluskal_fda_drugs_5005_G11_id
HXLAFSUPPDYFEO-UHFFFAOYSA-N	HXLAFSUPPDYFEO	COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1	COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1	Bevantolol	['Bevantolol', '59170-23-9', 'Bevantololum', 'Bevantololum [INN-Latin]', '1-(3,4-Dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol', '1-((3,4-Dimethoxyphenethyl)amino)-3-(m-tolyloxy)propan-2-ol', '1-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol', 'NSC-132348', '1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol', '34ZXW6ZV21', 'CHEBI:238698', '1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol', '1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol', '1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol', 'Bevantolol [INN:BAN]', '(+-)-bevantolol', '(+/-)-Bevantolol; DL-Bevantolol; NSC 132348', 'BRN 2769444', 'UNII-34ZXW6ZV21', '(+/-)-bevantolol', 'BEVANTOLOL [MI]', 'BEVANTOLOL [INN]', 'BEVANTOLOL [WHO-DD]', 'SCHEMBL49721', 'MLS003876814', 'CHEMBL314010', 'DTXSID70860597', 'HXLAFSUPPDYFEO-UHFFFAOYSA-N', 'HMS3604B08', 'HY-A0249', 'NSC132348', '2-Propanol, 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-', 'AKOS016014301', 'DB01295', 'NSC 132348', 'SMR002529477', '()-Bevantolol; DL-Bevantolol; NSC 132348', 'EN300-741859', 'A917858', 'L013370', 'Q1956953', 'Z31382955', '1-[[2-(3,4-dimethoxyphenyl) ethyl]amino]-3-(3-methyl-phenoxy)-2-propanol', '(+/-)-1-((3,4-DIMETHOXYPHENETHYL)AMINO)-3-(M-TOLYLOXY)-2-PROPANOL', '2-PROPANOL, 1-((2-(3,4-DIMETHOXYPHENYL)ETHYL)AMINO)-3-(3-METHYLPHENOXY)-, (+/-)-', 'Bevantolol (hydrochloride)', '42864-78-8', 'Bevantolol', 'Bevantolol (hydrochloride)', '42864-78-8']	345.194008	1.0875700000000008	positive	mcedrug	pluskal_fda_drugs_5005_G11_id
RYWSYCQQUDFMAU-UHFFFAOYSA-N	RYWSYCQQUDFMAU	CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12	CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12	Acetomenaphthone	['Acetomenaphthone', 'Vitamin K4', 'Menadiol diacetate', '573-20-6', '2-Methylnaphthalene-1,4-diyl diacetate', 'Kapilin', 'Adaprin', 'Kapilon', 'Kayvite', 'Pafavit', 'Prokayvit oral', 'Kativ powder', 'Davitamon-K', 'Vitamin K diacetate', 'Vitavel K', 'Davitamon-K-oral', 'Kapathrom', '1,4-Diacetoxy-2-methylnaphthalene', 'Acetomenaphtone', 'Menadiol di(acetate)', '1,4-NAPHTHALENEDIOL, 2-METHYL-, DIACETATE', '2-Methyl-1,4-naphthohydroquinone diacetate', '2-Methyl-1,4-naphthylene diacetate', 'NSC 403062', 'DWG8UZD9HT', 'UNII-DWG8UZD9HT', 'EINECS 209-352-1', 'NSC-403062', 'BRN 1991457', 'DTXSID4046236', 'Acetomenaphtone (JAN)', 'MFCD00021469', 'DTXCID2026236', 'Acetomenaphthone (Menadiol Diacetate)', '2-Methyl-1,4-naphthalenediol diacetate', 'NCGC00160567-01', 'Acetomenaphthone 100 microg/mL in Acetonitrile', 'ACETOMENAPHTONE [JAN]', 'ACETOMENAPHTHONE (MART.)', 'ACETOMENAPHTHONE [MART.]', 'Acetomenaphthone [BAN]', 'SMR001550632', 'Acetomenaphthone [INN:BAN]', '2-Methylnaphthalene-1,4-diyldiacetate', 'Acetomenaphthone, BAN', 'Menadiol Acetate,(S)', '(4-acetyloxy-3-methylnaphthalen-1-yl) acetate', '4-(acetyloxy)-2-methylnaphthalen-1-yl acetate', '1, 2-methyl-, diacetate', 'MLS004773967', 'MLS006010226', 'SCHEMBL209382', 'MENADIOL DIACETATE [MI]', 'CHEMBL1479848', 'CHEBI:31164', 'RYWSYCQQUDFMAU-UHFFFAOYSA-', '1,4-Diacetoxy-3-methyl-naphthalin', 'HY-B1508', 'MENADIOL DIACETATE [WHO-DD]', 'Vitamin K4, >=98% (HPLC)', '1, 4-Diacetoxy-2-methylnaphthalene', 'Tox21_111905', 'NSC403062', 's4779', 'WLN: L66J BOV1 C1 EOV1', '2-Methyl-1,4-naphthoquinol diacetate', 'AKOS015907780', 'CCG-267042', 'CS-8181', 'AS-12656', 'CAS-573-20-6', 'SY054020', '4-(Acetyloxy)-2-methyl-1-naphthyl acetate', 'NS00033687', 'V0103', '(4-acetyloxy-2-methylnaphthalen-1-yl) acetate', '4-(Acetyloxy)-2-methyl-1-naphthyl acetate #', 'D01676', 'D84089', 'A831392', 'SR-01000883680', 'Q-200582', 'SR-01000883680-1', 'Q27276648', 'InChI=1/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3', 'Acetomenaphthone', 'Vitamin K4', '573-20-6']	258.089209	1.59087	positive	mcedrug	pluskal_fda_drugs_5005_G11_id
KSEBMYQBYZTDHS-HWKANZROSA-N	KSEBMYQBYZTDHS	COc1c(O)ccc(C=CC(=O)O)c1	COc1c(O)ccc(/C=C/C(=O)O)c1	ferulic acid	"['ferulic acid', 'trans-Ferulic Acid', '1135-24-6', '537-98-4', '4-Hydroxy-3-methoxycinnamic acid', 'trans-4-Hydroxy-3-methoxycinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', '(E)-Ferulic acid', 'Coniferic acid', 'ferulate', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-', 'Ferulic acid, trans-', '3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-', '3-methoxy-4-hydroxycinnamic acid', 'Fumalic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-', '(E)-4-Hydroxy-3-methoxycinnamic acid', 'UNII-AVM951ZWST', ""(E)-4'-Hydroxy-3'-methoxycinnamic acid"", '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-', 'AVM951ZWST', '4-Hydroxy-3-methoxy cinnamic acid', 'EINECS 208-679-7', 'Cinnamic acid, 4-hydroxy-3-methoxy-, trans-', 'MFCD00004400', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-', '(E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', 'CCRIS 3256', 'CCRIS 7127', 'CIS-FERULICACID', 'CHEBI:17620', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'HSDB 7663', 'NSC 2821', 'NSC-2821', 'EINECS 214-490-0', 'NSC 51986', 'NSC-51986', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', 'NSC 674320', 'Fumalic acid (Ferulic acid)', '4-Hydroxy-3-methoxycinnamate', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid', 'CHEMBL32749', '3-(4-Hydroxy-3-methoxyphenyl)propenoic acid', 'NSC2821', '3-Methoxy-4-hydroxy-trans-cinnamate', 'NSC-674320', '97274-61-8', '3-methoxy-4-hydroxy-trans-cinnamic acid', '(E)-Ferulate', 'trans-Ferulic Acid (purified by sublimation)', 'Trans-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', '4-HYDROXY-3-METHOXY-D3-CINNAMIC ACID', 'FERULIC ACID (USP-RS)', 'FERULIC ACID [USP-RS]', 'CINNAMIC ACID,4-HYDROXY,3-METHOXY   FERULIC ACID', 'caffeic acid 3-methyl ether', 'ferulic acid, (E)-isomer', 'SMR000112202', '3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'DTXSID5040673', 'ferulasaure', 'Ferulicacid', 'trans-Ferulate', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', 'CCRIS 7575', 'trans-FerulicAcid', 'Ferulic acid, E-', '(E)-Coniferic acid', 'trans-4-Hydroxy-3-methoxycinnamicacid', 'Ferulic acid (M5)', 'Ferulic Acid ,(S)', 'FERULIC-ACID', 'Spectrum5_000554', 'bmse000459', 'bmse000587', 'bmse010211', 'FERULIC ACID [MI]', 'trans-Ferulic acid, 99%', 'FERULIC ACID [HSDB]', 'FERULIC ACID [INCI]', 'SCHEMBL15673', 'BSPBio_003168', 'MLS001066385', 'MLS001332483', 'MLS001332484', 'MLS002207079', 'MLS006011435', 'SPECTRUM1501017', 'trans-Ferulic acid, >=99%', 'FERULIC ACID [WHO-DD]', 'DTXCID3020673', 'DTXSID70892035', 'HMS1921D05', 'HMS2269P04', '(E)-4-Hydroxy-3-methoxycinnamate', 'trans-4-Hydroxy-3-methoxycinnamate', 'BCP21231', 'BCP21789', 'HY-N0060', 'NSC51986', 'STR00961', '(E)-4-hydroxy-3-methoxy-Cinnamate', 'TRANS-FERULIC ACID [WHO-DD]', '(E)4-hydroxy-3-methoxycinnamic acid', 'AC7905', 'BDBM50214744', 'CCG-38860', 's2300', 'AKOS000263735', 'AC-7965', 'BCP9000163', 'DB07767', 'PS-3435', 'SDCCGMLS-0066667.P001', 'trans-3-methoxy-4-hydroxycinnamic acid', '(E)-4-hydroxy-3-methoxy-Cinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)propenoate', '4-Hydroxy-3-methoxycinnamic acid, trans', 'NCGC00094889-01', 'NCGC00094889-02', 'NCGC00094889-03', 'NCGC00094889-04', '1ST40035', 'AC-10321', 'BS-17543', 'SMR004703246', 'AM20060784', 'CS-0007108', 'F1257', 'H0267', 'NS00068201', 'SW219616-1', 'EN300-16798', 'C01494', 'F-2000', 'A829775', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH)', 'Q417362', 'SR-01000765539', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoicacid', 'J-002980', 'SR-01000765539-3', 'Z56782558', '(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoic acid', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH) [DSC]', '055E203F-B305-4B7F-8CE7-F9C0C03AB609', '3986A1BE-A670-4B06-833B-E17253079FD8', 'Ferulic acid, European Pharmacopoeia (EP) Reference Standard', 'trans-Ferulic acid, certified reference material, TraceCERT(R)', 'Diethyl2-(acetamido)-2-(2-(bromomethyl)-5-nitrobenzyl)malonate', 'Ferulic acid, United States Pharmacopeia (USP) Reference Standard', 'trans-Ferulic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'Ferulic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13', 'ferulic acid', 'Ferulic acid', '1135-24-6']"	194.057909	0.5190699999999999	missing	mcedrug	pluskal_fda_drugs_5005_G12_id
JOHZPMXAZQZXHR-UHFFFAOYSA-N	JOHZPMXAZQZXHR	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21	pipemidic acid	['pipemidic acid', '51940-44-4', 'Deblaston', 'Pipedac', 'Pipemid', 'Pipram', 'Acido pipemidico', 'Dolcol', 'Acide pipemidique', 'Acidum pipemidicum', 'pipeacid', 'uropimid', 'Nuril', 'Pipemidate', 'Filtrax', 'Pipurin', 'Tractur', 'Urosten', 'Uroval', 'Pi-coli', '8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidine-6-carboxylic acid', 'Memento 400', 'PIPEMIDIC ACID ANHYDROUS', 'Pipemidic acid hydrate', 'NSC-758160', 'LT12J5HVR8', '5,8-Dihydro-8-ethyl-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidine-6-carboxylic acid', 'MLS000028608', 'Pyrido(2,3-d)pyrimidine-6-carboxylic acid, 8-ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)-', 'DTXSID3023479', 'CHEBI:75250', 'Palin', '8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid', 'NCGC00016866-01', 'Pipemidic acid (INN)', 'SMR000058711', 'Uromidin', 'CAS-51940-44-4', '8-ethyl-5-oxo-2-piperazin-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylic acid', 'PIPEMIDIC ACID [INN]', 'DTXCID803479', 'Pipemidicacid', 'Acido pipemidico [Spanish]', '1489 RB', 'RB 1489', 'Acide pipemidique [INN-French]', 'Acido pipemidico [INN-Spanish]', 'Acidum pipemidicum [INN-Latin]', 'SR-01000000245', 'EINECS 257-530-2', 'UNII-LT12J5HVR8', 'BRN 0626575', 'Pipemidic', 'pipemidic-acid', 'CCRIS 8517', 'Pipemidic acid [INN:BAN:DCF]', 'Nuril (TN)', 'Pipemidic Acid,(S)', 'Spectrum_001387', '8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido[2,3-d]pyrimidine-6-carboxylicacidtrihydrate', 'Opera_ID_1142', 'Prestwick0_000897', 'Prestwick1_000897', 'Prestwick2_000897', 'Prestwick3_000897', 'Spectrum2_001185', 'Spectrum3_001487', 'Spectrum4_000155', 'Spectrum5_001214', 'Acide ethyl-8 oxo-5 piperazinyl-2 dihydro-5,8 pyrido(2,3-d)pyrimidine-6 carboxylique [French]', 'PIPEMIDIC ACID [MI]', 'BSPBio_000714', 'BSPBio_003073', 'KBioGR_000630', 'KBioSS_001867', 'PIPEMIDIC ACID [JAN]', 'BIDD:GT0126', 'CHEMBL30116', 'DivK1c_000651', 'SCHEMBL135557', 'SPECTRUM1502024', 'SPBio_001229', 'SPBio_002923', 'BPBio1_000786', 'PIPEMIDIC ACID [MART.]', 'PIPEMIDIC ACID [WHO-DD]', 'GTPL12774', 'HMS502A13', 'KBio1_000651', 'KBio2_001867', 'KBio2_004435', 'KBio2_007003', 'KBio3_002573', 'JOHZPMXAZQZXHR-UHFFFAOYSA-N', 'NINDS_000651', 'HMS1570D16', 'HMS1921F04', 'HMS2097D16', 'HMS3714D16', 'Pharmakon1600-01502024', 'BCP13633', 'HY-B1210', 'Tox21_110655', 'MFCD00057291', 'NSC758160', 's5051', 'AKOS005599752', 'Tox21_110655_1', 'CCG-220897', 'CS-4838', 'DB13823', 'NSC 758160', '8-ethyl-5-oxo-2-(piperazin-1-yl)-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid', '8-ethyl-5-oxo-2-piperazinyl-8-hydropyridino[2,3-d]pyrimidine-6-carboxylic acid', 'Acide ethyl-8 oxo-5 piperazinyl-2 dihydro-5,8 pyrido(2,3-d)pyrimidine-6 carboxylique', 'IDI1_000651', 'Pyrido(2,3-d)pyrimidine-6-carboxylic acid, 5,8-dihydro-8-ethyl-5-oxo-2-(1-piperazinyl)-', 'SMP1_000242', 'NCGC00016866-02', 'NCGC00016866-03', 'NCGC00016866-04', 'NCGC00016866-05', 'NCGC00016866-06', 'NCGC00016866-07', 'NCGC00016866-08', 'NCGC00016866-11', 'NCGC00023999-03', 'NCGC00023999-04', 'NCGC00178314-01', 'NCGC00178314-02', 'AS-47690', 'SBI-0051703.P002', 'AB00490004', 'NS00000503', 'D08379', 'F15437', 'P-6835', 'AB00052258_14', 'A828860', 'Q754986', 'SR-01000000245-2', 'SR-01000000245-3', 'SR-01000000245-4', 'BRD-K08999871-001-05-5', 'BRD-K08999871-001-13-9', 'Pipemidic acid, Antibiotic for Culture Media Use Only', 'Deblaston; Pipram; Uromidin; RB 1489; RB-1489; RB1489', '8-ethyl-5-oxo-2-piperazin-1-ylpyrido[6,5-d]pyrimidine-6-carboxylic acid', '-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid', '2-(1-piperazinyl)-5,8-dihydro-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid', '2-(1-piperazinyl)-8-ethyl-5,8-dihydro-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid', '5,8-Dihydro-8-ethyl-2-(1-piperazinyl)-5-oxopyrido-[2,3-d]pyrimidine-6-carboxylic acid', '5,8-dihydro-8-ethyl-2-(1-piperazinyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid', '7-(1-Piperazinyl)-1-ethyl-4-oxo-1,4-dihydro-6,8-diazaquinoline-3-carboxylic acid', '8-ethyl-5-oxo-2-piperazin-1-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid', '8-ETHYL-5-OXO-2-PIPERAZINO-5,8-DIHYDROPYRIDO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID', '8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid; Pipemidic acid', 'pipemidic acid', 'Pipemidic acid', '51940-44-4']	303.133139	-0.0446499999999998	positive	mcedrug	pluskal_fda_drugs_5005_G12_id
ATEBXHFBFRCZMA-NYGPAKPVSA-N	ATEBXHFBFRCZMA	COC1C=COC2(C)Oc3c(C2=O)c2c(C(=O)C(=C4NC5(CCN(CC(C)C)CC5)N=C42)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=C4NC5(CCN(CC(C)C)CC5)N=C42)NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c3C	Rifabutin	['Rifabutin', '72559-06-9', 'Rifabutin', 'Rifabutin', '72559-06-9']	846.441509	3.4720600000000044	both	mcedrug	pluskal_fda_drugs_5005_G12_id
HRRBJVNMSRJFHQ-UHFFFAOYSA-N	HRRBJVNMSRJFHQ	COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1	COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1	naftopidil	['naftopidil', '57149-07-2', 'Flivas', 'KT-611', 'Naftopidil [INN]', 'Avishot', '1-(4-(2-methoxyphenyl)piperazin-1-yl)-3-(naphthalen-1-yloxy)propan-2-ol', 'BM-15275', 'R9PHW59SFN', 'NSC-759293', '1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(naphthalen-1-yloxy)propan-2-ol', 'CHEMBL142635', 'DTXSID5045176', 'NCGC00015718-06', 'Naftopidilum [Latin]', 'DTXCID3025176', 'Naftopidilum', 'Naftopidil hydrochloride hydrate', 'SMR000466346', 'CAS-57149-07-2', 'UNII-R9PHW59SFN', 'BRN 0629965', 'Naftopidil,(S)', 'Flivas (TN)', 'Naftopidil (Flivas)', 'NAFTOPIDIL [MI]', 'NAFTOPIDIL [JAN]', 'Prestwick0_000975', 'Prestwick1_000975', 'Prestwick2_000975', 'Prestwick3_000975', '(+-)-1-(4-(2-Methoxyphenyl)piperazinyl)-3-(1-naphthyloxy)propan-2-ol', 'Naftopidil (JP17/INN)', '(RS)-1-(4-(2-methoxyphenyl)-1-piperazinyl)-3-(1-naphthyloxy)-2-propanol', '4-(2-Methoxyphenyl)-alpha-((1-naphthalenyloxy)methyl)-1-pioerazineethanol', 'cid_4418', 'NAFTOPIDIL [MART.]', 'NAFTOPIDIL [WHO-DD]', 'Lopac0_000941', 'REGID_for_CID_4418', 'BSPBio_001009', 'MLS000759459', 'MLS001424117', 'SCHEMBL113215', 'SPBio_002920', 'BPBio1_001111', 'BDBM50773', 'CHEBI:31891', 'cid_6603044', 'HMS2051B09', 'HMS2089G07', 'HMS3393B09', 'HMS3655H21', 'HMS3884P07', 'Pharmakon1600-01506024', 'BCP21786', 'HY-B0391', '3-(naphthalen-1-yloxy)propan-2-ol', 'Tox21_110205', 'MFCD00242741', 'MFCD11046013', 'NSC759293', 's2126', '(+-)-4-(o-Methoxyphenyl)-alpha-((1-naphthyloxy)methyl)-1-piperazineethanol', '1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol', '1-Pioerazineethanol, 4-(2-methoxyphenyl)-alpha-((1-naphthalenyloxy)methyl)-', '4-(2-methoxyphenyl)-alpha-[(1-naphthalenyloxy)methyl]-1-piperazineethanol', 'AKOS002279617', 'AKOS016328058', 'Tox21_110205_1', 'BCP9000976', 'CCG-100935', 'CCG-205022', 'DB12092', 'FE-0209', 'NC00185', 'NSC 759293', 'SB19321', 'SDCCGSBI-0050915.P003', 'NCGC00015718-04', 'NCGC00015718-05', 'NCGC00015718-08', 'NCGC00015718-09', 'NCGC00015718-10', 'NCGC00015718-12', 'NCGC00015718-25', 'NCGC00024672-03', 'NCGC00024672-04', 'BN164631', '1-(4-(2-methoxyphenyl)piperazin-1-yl)-', 'SBI-0050915.P002', 'AB00514643', 'FT-0630696', 'N0832', 'SW196570-4', 'D01674', 'AB00489961-18', 'AB00489961-19', 'AB00489961_20', 'AB00489961_21', 'EN300-6492981', 'A831328', 'Q6958243', 'BRD-A01787639-300-03-7', 'BRD-A01787639-300-04-5', 'Z31369389', '1-[4-(2-Methoxyphenyl)piperazinyl]-3-(1-naphthyloxy)propan-2-ol', '1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(1-naphthalenyloxy)-2-propanol', '1-[4-(2-methoxyphenyl)piperazino]-3-(1-naphthoxy)propan-2-ol;hydrochloride', 'BM-15275; KT-611; BM 15275; KT 611; BM15275; KT611', '(+/-)-4-(O-METHOXYPHENYL)-.ALPHA.-((1-NAPHTHYLOXY)METHYL)-1-PIPERAZINEETHANOL', '1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(1-naphthalenyloxy)-2-propanol;hydrochloride', '1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxy-propan-2-ol;hydrochloride', '1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;hydrochloride', '4-(2-Methoxyphenyl)-alpha-[(1-naphthalenyloxy)methyl]-1-piperazineethanol hydrochloride hydrate', 'naftopidil', 'Naftopidil', '57149-07-2']	392.209993	1.676449999999999	positive	mcedrug	pluskal_fda_drugs_5005_G12_id
LSNWBKACGXCGAJ-UHFFFAOYSA-N	LSNWBKACGXCGAJ	CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12	CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12	ampiroxicam	['ampiroxicam', '99464-64-9', 'Flucam', 'CP 65703', 'Ampiroxicamum', 'CP-65703', 'NSC-759807', '0PV32JZB1J', 'DTXSID6046474', 'CHEBI:31210', 'Carbonic acid, ethyl 1-((2-methyl-3-((2-pyridinylamino)carbonyl)-2H-1,2-benzothiazin-4-yl)oxy)ethyl ester, S,S-dioxide', 'NCGC00164605-01', 'CP-65,703', 'DTXCID4026474', 'Ampiroxicamum [Latin]', 'Nacyl', 'ethyl (1-((2-methyl-1,1-dioxido-3-(pyridin-2-ylcarbamoyl)-2H-benzo[e][1,2]thiazin-4-yl)oxy)ethyl) carbonate', 'CAS-99464-64-9', 'UNII-0PV32JZB1J', 'BRN 5184713', 'Ampiroxicam [INN:BAN:JAN]', 'ethyl 1-{[2-methyl-1,1-dioxido-3-(pyridin-2-ylcarbamoyl)-2h-1,2-benzothiazin-4-yl]oxy}ethyl carbonate', 'Ampiroxicam- Bio-X', 'Flucam (TN)', 'AMPIROXICAM [MI]', 'AMPIROXICAM [INN]', 'AMPIROXICAM [JAN]', 'Ampiroxicam (JP17/INN)', 'AMPIROXICAM [MART.]', 'SCHEMBL49363', 'AMPIROXICAM [WHO-DD]', 'MLS001424306', 'CHEMBL1566249', 'SCHEMBL21357883', 'Ampiroxicam, >=98% (HPLC)', 'HMS2052J03', 'HMS2090I13', 'HMS2232L11', 'HMS3372K07', 'HMS3394J03', 'HMS3652M15', 'HMS3715N12', 'HMS3885A18', 'Pharmakon1600-01504830', 'BCP13545', 'Tox21_112227', 'NSC759807', 's4011', 'AKOS015900478', 'Tox21_112227_1', 'CCG-101155', 'CCG-213956', 'NC00405', 'NSC 759807', 'NCGC00164605-02', '(+-)-4-(1-Hydroxyethoxy)-2-methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide ethyl carbonate (ester), 1,1-dioxide', 'AC-18891', 'AC-32693', 'AS-56304', 'BA164172', 'ethyl 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl]oxy]ethyl carbonate', 'HY-17484', 'SMR000469285', 'FT-0602844', 'NS00123293', 'SW219542-1', 'C77384', 'D01397', 'AB00698363-05', 'AB00698363_06', 'AB00698363_07', 'SR-01000763537', 'Q3614672', 'SR-01000763537-3', 'BRD-A39172021-001-06-1', 'methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate', '(+/-)-4-(1-HYDROXYETHOXY)-2-METHYL-N-2-PYRIDYL-2H-1,2-BENZOTHIAZINE-3-CARBOXAMIDE ETHYL CARBONATE (ESTER), 1,1-DIOXIDE', 'carbonic acid ethyl 1-({2-methyl-3-[(2-pyridinylamino)carbonyl]-2H-1,2-benzothiazin-4-yl}oxy)ethyl ester S,S-dioxide', 'ETHYL 1-([2-METHYL-1,1-DIOXIDO-3-[(2-PYRIDINYLAMINO)CARBONYL]-2H-1,2-BENZOTHIAZIN-4-YL]OXY)ETHYL CARBONATE', 'ethyl 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1$l^{6,2-benzothiazin-4-yl]oxy]ethyl carbonate', 'ampiroxicam', 'Ampiroxicam', '99464-64-9']	447.110021	2.01537	positive	mcedrug	pluskal_fda_drugs_5005_G12_id
ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	ZAIPMKNFIOOWCQ	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	cephalexin	['cephalexin', 'Cefalexin', '15686-71-2', 'Cephacillin', 'Keflex', 'Ceporexin', 'Cepexin', 'Cephalexine', 'Cephalexinum', 'Ceporexine', 'Celexin', 'Cepastar', 'Ceporex', 'Keflet', 'Sinthecillin', 'Alcephin', 'Alsporin', 'Carnosporin', 'Cefablan', 'Cefaleksin', 'Cefalexina', 'Cefalexine', 'Cefalexinum', 'Cefaloto', 'Cephanasten', 'Durantel', 'Mamalexin', 'Uphalexin', 'Cefadin', 'Ceforal', 'Felexin', 'Pyassan', 'Tepaxin', 'Cefadina', 'Cefaseptin', 'Cephaxin', 'Cophalexin', 'Erocetin', 'Factagard', 'Inphalex', 'Kefalospes', 'Kekrinal', 'Lafarine', 'Lexibiotico', 'Lopilexin', 'Madlexin', 'Mamlexin', 'Medoxine', 'Neolexina', 'Ortisporina', 'Sartosona', 'Sencephalin', 'Servispor', 'Sialexin', 'Sporicef', 'Sporidex', 'Tokiolexin', 'Zozarine', 'Alexin', 'Cefadal', 'Cefalin', 'Cefovit', 'Cephin', 'Ibilex', 'Ibrexin', 'Kefolan', 'Kidolex', 'Larixin', 'Lenocef', 'Lonflex', 'Neokef', 'Oracef', 'Oriphex', 'Oroxin', 'Ospexin', 'Pectril', 'Roceph', 'Sanaxin', 'Sepexin', 'Syncle', 'Synecl', 'Voxxim', 'Winlex', 'Cefax', 'Cepol', 'Check', 'Fexin', 'Nufex', 'Syncl', 'Ceporex Forte', 'Cefa-iskia', 'Ceporexin-E', 'Durantel DS', 'L-Keflex', 'Cefalessina', 'Cephalexin anhydrous', 'Ed A-Ceph', 'Novolexin', 'Palitrex', 'Biocef', 'Keforal', 'Roceph Distab', 'Cefalessina [DCIT]', 'Panixine Disperdose', 'Ceflax', 'Cefalexine [INN-French]', 'Cefalexinum [INN-Latin]', 'Lilly 66873', 'Cefalexina [INN-Spanish]', 'Cerexin', 'Optocef', 'Cefalexin anhydrous', '7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid', 'Anhydrous cephalexin', 'Taicelexin', 'Cerexins', 'CHEBI:3534', 'HSDB 3022', '7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid', 'Anhydrous cefalexin', 'EINECS 239-773-6', 'Cefalexin [INN]', 'Ceffanex', 'UNII-5SFF1W6677', 'BRN 0965503', 'CEFADROS', 'CEPHAMASTEN', 'EFALEXIN', 'GARASIN', 'IWALEXIN', 'KEFLORIDINA', 'ORACOCIN', 'CEX', 'DTXSID9022780', '5SFF1W6677', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta3-cephem-4-carboxylic acid', 'SQ 20248', 'CHEMBL1727', 'DTXCID002780', 'LILLY-66873', 'NSC 758162', '(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00159522-02', 'NSC-758162', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-methyl-8-oxo-, (6R,7R)-', 'L-Cephalexin', 'Cephalexin 1-hydrate', 'CEPHALEXIN (USP-RS)', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))-', 'Cephalexin [USAN:BAN]', '(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR000338536', 'CEPHALEXIN (USP MONOGRAPH)', 'S 6437', 'CAS-15686-71-2', 'Keflex (TN)', 'CEFALEXIN MONOHYDRATE (EP IMPURITY)', 'CEFALEXIN MONOHYDRATE (EP MONOGRAPH)', 'Amplex', '7beta-((2R)-2-amino-2-phenylacetamido)-3-methyl-3,4-didehydrocepham-4-carboxylic acid', '7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid', 'Cefalexin,(S)', '(6R,7R)-7-(((2R)-2-amino-2-phenylacetyl)amino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-AMINO-2-PHENYLACETAMIDO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '34632-04-7', 'Cefalexin (JP17)', 'Cephalexin (Cefalexin)', 'CEFALEXIN [JAN]', 'CEPHALEXIN [MI]', 'Prestwick0_000358', 'Prestwick1_000358', 'Prestwick2_000358', 'Prestwick3_000358', 'CEPHALEXIN [HSDB]', 'Epitope ID:117132', 'CEFALEXIN [WHO-DD]', 'SCHEMBL2961', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta (sup 3)-cephem-4- carboxylic acid', 'BSPBio_000455', '(6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'MLS000759527', 'MLS001424036', 'SPBio_002376', 'BPBio1_000501', 'GTPL4832', 'ZAIPMKNFIOOWCQ-UEKVPHQBSA-N', 'BCPP000289', 'HMS2051A04', 'HY-B0200', 'Tox21_111740', 'BDBM50139896', 'MFCD00056877', 'AKOS004119846', 'Tox21_111740_1', 'BCP9000509', 'CCG-100831', 'CS-2137', 'DB00567', 'NC00081', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta (sup 3)-cephem-4-carboxylic acid', 'NCGC00159522-03', 'NCGC00159522-05', '(6R,7R)-7-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-amino-2-phenylacetamido)-3-methyl-8-oxo-, D-', 'DS-11971', 'NS00098606', 'Cefalexin, VETRANAL(TM), analytical standard', 'C-2660', 'C06895', 'D00263', 'H10995', 'S-6437', 'Cefalexin 1000 microg/mL in Acetonitrile:Water', 'Cephalexin, Antibiotic for Culture Media Use Only', 'Q411417', 'Q-200819', 'BRD-K90733503-002-03-6', 'Cefalexin, British Pharmacopoeia (BP) Reference Standard', 'Z1880962282', 'Cephalexin monohydrate, Antibiotic for Culture Media Use Only', '7-(D-alpha-amino-phenylacetamido)-3-methyl-3-cepheme-4-carboxylic acid', 'Cephalexin, Pharmaceutical Secondary Standard; Certified Reference Material', '7-(D-.ALPHA.-AMINO-.ALPHA.-PHENYLACETAMIDO)-3-METHYL-3-CEPHEM-4-CARBOXYLIC ACID', '7-(D-alpha-AMINO-alpha-PHENYLACETAMIDO)-3-METHYL-3-CEPHEM-4-CARBOXYLIC ACID', '(6R,7R)-7-((2R)-2-Amino-2-phenylacetylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-Amino-2-phenyl-acetylamino)-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINOPHENYLACETYL)AMINO)-3-METHYL-8-OXO-,(6R-(6.ALPHA.,7.BETA.(R*)))-', 'Cephalexin (monohydrate)', '23325-78-2', 'cephalexin', 'Cephalexin (monohydrate)', '23325-78-2']	347.093977	0.3901900000000013	both	mcedrug	pluskal_fda_drugs_5005_G12_id
SUHOQUVVVLNYQR-MRVPVSSYSA-O	SUHOQUVVVLNYQR	C[N+](C)(C)CCOP(=O)(O)OCC(O)CO	C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO	GLYCERO-3-PHOSPHOCHOLINE	['GLYCERO-3-PHOSPHOCHOLINE', '2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMETHYLETHANAMINIUM', '2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium', '[(2R)-2,3-dihydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid', 'CH5', 'choline-alfoscerate', 'SCHEMBL157824', 'CHEBI:194386', 'SUHOQUVVVLNYQR-MRVPVSSYSA-O', 's4972', 'PD063043', 'NS00068578', 'C00670', 'A929212', 'Q27458810', '2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium', 'Choline Alfoscerate', 'SN-glycero-3-phosphocholine', '28319-77-9', 'Choline glycerophosphate', 'Glycerophosphocholine', 'Glycerophosphorylcholine', 'Choline Alphoscerate', 'L-alpha-Glycerophosphorylcholine', 'L-alpha-Glycerophosphocholine', 'Cholini glycerophosphas', 'L-alpha-Glycerylphosphorylcholine', 'Cholini alfosceras', 'GPCho', 'Glicerofosfato de colina', 'Glycerophosphate de choline', 'Alfoscerato de colina', 'Alfoscerate de choline', 'alpha-Glycerophosphorylcholine', 'alpha-Glycerylphosphorylcholine', 'Glycerol phosphorylcholine', 'Sn-3-GPC', 'L-A-glycerophosphorylcholine', 'Gliatilin', 'glycerol-3-phosphocholine', 'Choline alfoscerate [INN]', 'Glycerol-3-phosphatidylcholine', '(R)-2,3-Dihydroxypropyl (2-(trimethylammonio)ethyl) phosphate', '(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate', 'MLS000069588', 'CHEBI:16870', '60M22SGW66', 'SMR000058753', '(2-{[(2R)-2,3-dihydroxypropyl phosphonato]oxy}ethyl)trimethylazanium', 'L-Choline hydroxide 2,3-dihydroxypropyl hydrogen phosphate inner salt', 'Choline alfoscerate (INN)', 'Choline hydroxide, (R)-2,3-dihydroxypropyl hydrogen phosphate, inner salt', 'Colina glicerofosfato', 'Glycerol 3-phosphocholine', 'brezal', 'Calcium (glycerophosphate de)', 'UNII-60M22SGW66', 'Cholini glycerophosphas [Latin]', 'MFCD00063544', 'Cholini alfosceras [INN-Latin]', 'alpha-Glyceryl phosphoryl choline', '(R)-2-[[(2,3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N,N,N-trimethylethanaminium Inner Salt', 'Alpha-GPC', 'Gliatilin (TN)', 'Glicerofosfato de colina [Spanish]', 'EINECS 248-962-2', 'Alfoscerate de choline [INN-French]', 'Alfoscerato de colina [INN-Spanish]', 'Glycerophosphate de choline [French]', 'Calcium (glycerophosphate de) [DCF]', 'glycero-phosphocholine', 'BRN 6062450', 'L-a-GPC', 'Opera_ID_471', 'Glycerophosphatidylcholine', 'a-Glycerophosphorylcholine', 'a-Glycerylphosphorylcholine', 'Epitope ID:150907', 'sn-glycerol 3-phosphocholine', 'SCHEMBL63754', 'L-1-glycero-phosphorylcholine', 'L-1-glycero-3-phosphocholine', 'CHEMBL1567463', 'CHOLINE ALFOSCERATE [MI]', 'hydrogen glycerophosphate Choline', 'CHEBI:55397', 'DTXSID70951010', 'EX-A979', 'HMS2233P21', 'HMS3887O13', 'AMY40024', 'CHOLINE ALFOSCERATE [MART.]', 'GLYCEROPHOSPHOCHOLINE [INCI]', 'AC7982', 'CHOLINE ALFOSCERATE [WHO-DD]', 'AKOS005762883', 'CCG-267031', 'DB04660', '2-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium', 'Choline alfoscerate;L--GPC;L--Lecithin', 'AS-13724', 'HY-17552', 'Glycerylphosphorylcholine;Cholini alfosceras', 'L-.ALPHA.-GLYCERYLPHOSPHORYLCHOLINE', 'sn-Glycerophosphorylcholine (egg, free base)', 'D07349', 'H10892', 'L-ALPHA-GLYCERYLPHOSPHORYLCHOLINE [USP-RS]', 'Q28529699', '(2R)-2,3-dihydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate', '(R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate', 'Choline, hydroxide, 2,3-dihydroxypropyl hydrogen phosphate, inner salt, D-', '2-[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-Ethanaminium inner salt', 'ETHANAMINIUM, 2-((((2R)-2,3-DIHYDROXYPROPOXXY)HYDROXYPHOSPHINYL)OXY)-N,N,N-TRIMETHYL-, INNER SALT', 'Ethanaminium, 2-(((2,3-dihydroxypropoxy)hydroxyphosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt, (R)-', 'Ethanaminium,2-[[[(2R)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, innersalt', 'GLYCERO-3-PHOSPHOCHOLINE', 'sn-Glycero-3-phosphocholine', '28319-77-9']	258.1101	-0.8206000000000004	positive	mcedrug	pluskal_fda_drugs_5005_G12_id
DOEOECWDNSEFDN-UHFFFAOYSA-N	DOEOECWDNSEFDN	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	Almonertinib	['Almonertinib', 'HS-10296', '1899921-05-1', 'Aumolertinib', 'Ameile', 'Egfr T790M inhibitor HS-10296', 'Aumolertinib [USAN]', 'HS-10297', 'N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide', 'CHEMBL4761468', 'EQ143', 'T4RS462G19', 'EQ-143', 'HS-10206', '2-Propenamide, N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-', 'N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide', 'Hs 10296', 'Aumolertinib [WHO-DD]', 'AUMOLERTINIB [INN]', 'UNII-T4RS462G19', 'SCHEMBL17683063', 'GTPL11136', 'GLXC-26972', 'EX-A3721', 'ZAD92105', 'HS 10296 [WHO-DD]', 'BDBM50557548', 's8817', 'WHO 11295', 'AKOS040758756', 'AT30756', 'HS10296', 'AS-84436', 'example 26 [WO2016054987A1]', 'HY-112823', 'CS-0066162', 'HS-10296 hydrochloride', '2134096-03-8', 'Almonertinib (hydrochloride)', 'ALMONERTINIB HYDROCHLORIDE', 'N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide hydrochloride', 'N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;hydrochloride', 'MFCD31807629', 'AKOS040758785', 'HY-112823B', 'MS-30200', 'CS-0080793', 'D81089', 'Almonertinib', 'Almonertinib (hydrochloride)', '2134096-03-8']	525.285223	2.5144100000000007	positive	mcedrug	pluskal_fda_drugs_5005_G12_id
HZQDCMWJEBCWBR-UUOKFMHZSA-N	HZQDCMWJEBCWBR	NC(=O)c1c(O)n(C2OC(CO)C(O)C2O)cn1	NC(=O)c1c(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1	mizoribine	"['mizoribine', '50924-49-7', 'Bredinin', 'HE-69', 'MLS000028813', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-hydroxy-1H-imidazole-4-carboxamide', 'HE 69', '5-Hydroxy-1-beta-D-ribofuranosylimidazole-4-carboxamide', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide', 'Bredinine', '5-Hydroxy-1-beta-D-ribofuranosyl-1H-imidazole-4-carboxamide', '50524-49-7', 'SMR000058473', '4JR41A10VP', 'DTXSID8045777', '1H-Imidazole-4-carboxamide, 5-hydroxy-1-beta-D-ribofuranosyl-', 'MFCD00057221', 'NSC 289637', 'NSC-289637', 'NCGC00094087-01', 'Mizoribinum', 'Mizoribina', ""N'-(beta-D-Ribofuranosyl)-5-hydroxyimidazole-4-carboxamide"", 'Mizoribine [INN:JAN]', 'Mizoribinum [INN-Latin]', 'Mizoribina [INN-Spanish]', 'DTXCID6025777', 'Bredinin (TN)', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxy-1H-imidazole-4-carboxamide', 'CAS-50924-49-7', 'SR-01000075989', 'BRN 4151713', 'UNII-4JR41A10VP', '1H-Imidazole-4-carboxamide, 5-hydroxy-1-.beta.-D-ribofuranosyl-', '4-Carbamoyl-1-beta-D-ribofuranosyl-imidazolium-5-olate', 'Mizoribine?', 'NSC 289637;HE 69', 'Anhydro-4-carbamoyl-5-hydroxy-1-beta-D-ribofuranosyl-imidazolium hydroxide', 'Mizoribine(Bredinin)', 'HS-0046', 'Mizoribine (Bredinin)', 'Mizoribine Hydrobromide', 'MIZORIBINE [MI]', 'MIZORIBINE [INN]', 'MIZORIBINE [JAN]', 'Opera_ID_1558', 'Spectrum2_001559', 'Spectrum3_000739', 'Spectrum4_000220', 'Spectrum5_001671', 'Mizoribine (JP17/INN)', 'M 3047', 'MIZORIBINE [MART.]', 'SCHEMBL7118', 'MIZORIBINE [WHO-DD]', 'Lopac0_000745', 'BSPBio_002298', 'KBioGR_000859', 'MLS001076272', 'MLS006010038', 'DivK1c_000948', 'SPBio_001438', 'CHEMBL245019', 'cid_104762', 'Mizoribine, >=98% (TLC)', 'BDBM68669', 'CHEBI:31858', 'HMS502P10', 'KBio1_000948', 'KBio3_001518', 'HZQDCMWJEBCWBR-UUOKFMHZSA-N', 'NINDS_000948', 'HMS2230D04', 'HMS3262E12', ""N'-(beta-D-Ribofuranosyl)-5-hydroxy-imida-zole-4-carboxamide"", '50924-49-7 (non-salt)', 'EX-A2256', 'Tox21_111242', 'Tox21_500745', 'CCG-39778', 'FD9057', 's1384', 'AKOS015994615', 'Tox21_111242_1', 'AC-5266', 'BCP9000933', 'CS-1823', 'DB12617', 'LP00745', 'SDCCGSBI-0050723.P004', 'IDI1_000948', 'SMP1_000195', 'NCGC00094087-02', 'NCGC00094087-03', 'NCGC00094087-04', 'NCGC00094087-05', 'NCGC00261430-01', 'BP-58612', 'HY-17470', 'BCP0726000318', 'SBI-0050723.P003', 'EU-0100745', 'M2399', 'NS00069262', 'D01392', 'AB00053323_12', 'AB00053323_13', 'J-700185', 'Q6884708', 'SR-01000075989-1', 'SR-01000075989-4', '1-(beta-D-Ribofuranosyl)-5-hydroxyimidazole-4-carboxamide', '5-hydroxy-1-b-D-ribofuranosyl-1H-Imidazole-4-carboxamide', '1H-Imidazole-4-carboxamide, 5-hydroxy-1-b-D-ribofuranosyl-', '5-HYDROXY-1-.BETA.-D-RIBOFURANOSYLIMIDAZOLE-4-CARBOXAMIDE', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-hydroxy-4-imidazolecarboxamide', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide', '1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-oxidanyl-imidazole-4-carboxamide', 'mizoribine', 'Mizoribine', '50924-49-7']"	259.080435	-3.21802	missing	mcedrug	pluskal_fda_drugs_5005_G13_id
XJGFWWJLMVZSIG-UHFFFAOYSA-N	XJGFWWJLMVZSIG	Nc1c2ccccc2nc2ccccc12	Nc1c2ccccc2nc2ccccc12	9-AMINOACRIDINE	['9-AMINOACRIDINE', 'Aminacrine', '90-45-9', 'Acridin-9-amine', 'Aminoacridine', '9-Acridinamine', 'Aminacrin', 'Izoacridina', 'Monacrin', '10-Amino-5-azaanthracene', '9-Acridinylamine', 'Aminoacridina', 'Aminoacridinum', '9-Aminoakridin', 'Acridine, 9-amino-', '9AA', 'NSC 13000', 'Acridin-9-ylamine', 'MFCD00037839', 'NSC-13000', '78OY3Z0P7Z', '9-AA', 'CHEBI:74789', 'Aminopt', 'Mykocert', '9-Aminoacridin', 'WLN: T C666 BNJ IZ', '9-Aminoakridin [Czech]', 'MLS000780068', 'Aminoacridine [INN:BAN]', '8AD', 'CCRIS 748', 'SMR000420251', 'EINECS 201-995-6', 'BRN 0141171', 'iminoacridan', 'UNII-78OY3Z0P7Z', 'Aminoacrid', 'AI3-51012', '9-Amino-acridin', '4bds', '9-Amino-acridine', 'acridin-9-yl-amine', 'Quench (Salt/Mix)', 'Mycosert (Salt/Mix)', 'Spectrum_001108', 'AMINACRINE [MI]', 'SpecPlus_000861', '9-Aminoacridine, 97%', '65944-23-2', 'Spectrum2_001112', 'Spectrum3_000617', 'Spectrum4_000580', 'Spectrum5_001498', '9-Aminoacridine free base', 'AMINACRINE [VANDF]', 'AMINOACRIDINE [INN]', 'Acramine Yellow (Salt/Mix)', 'SCHEMBL14999', 'BSPBio_002154', 'KBioGR_001020', 'KBioSS_001588', 'BIDD:GT0816', 'CHEMBL43184', 'DivK1c_006957', 'SPECTRUM1500810', 'SPBio_001244', 'AMINOACRIDINE [WHO-DD]', 'DTXSID2024456', 'BDBM72700', 'cid_2723598', 'KBio1_001901', 'KBio2_001588', 'KBio2_004156', 'KBio2_006724', 'KBio3_001654', 'XJGFWWJLMVZSIG-UHFFFAOYSA-', 'HMS1921I16', 'HMS2092K22', 'HMS3715H04', 'Pharmakon1600-01500810', '9-acridinamine;hydrate;hydrochloride', 'BCP25849', 'HY-B1422', 'NSC13000', 'NSC28747', 'AC2194', 'CCG-39037', 'NSC-28747', 'NSC757794', 's4303', 'AKOS000120447', 'acridin-9-ylamine;hydrate;hydrochloride', 'CS-4915', 'DB11561', 'NSC-757794', 'NCGC00094857-01', 'NCGC00094857-02', 'NCGC00094857-03', '7AD', '9-Aminoacridine (purified by sublimation)', 'AS-17405', 'SY039786', 'SBI-0051612.P002', 'NS00005526', 'SW219793-1', 'EN300-17076', 'PENTAFLUOROPROPIONALDEHYDEMETHYLHEMIACETAL', 'AB00052180_09', 'AB00052180_10', 'CS-003/03975023', 'Q513937', 'SR-01000760844', 'CU-01000012501-2', 'SR-01000760844-2', 'BRD-K00535541-001-02-2', 'BRD-K00535541-311-04-1', '9-Aminoacridine, matrix substance for MALDI-MS, >=99.5% (HPLC)', 'InChI=1/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)', '9-AMINOACRIDINE', '9-Aminoacridine', '90-45-9']	194.084398	1.73275	positive	mcedrug	pluskal_fda_drugs_5005_G13_id
OYYDSUSKLWTMMQ-AIZNXBIQSA-N	OYYDSUSKLWTMMQ	O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1	O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1	Trospium	"['Trospium', 'Trospium cation', '47608-32-2', 'Trospium ion', 'UNII-T4Y8ORK057', 'T4Y8ORK057', ""3alpha-Hydroxyspiro(1alphah,5alphah-nortropane-8,1'-pyrrolidinium) benzilate"", ""[(1S,5R)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate"", 'NCGC00167438-01', 'NCGC00167438-02', 'tropsium cation', 'tropsium ion', 'TROSPIUM [VANDF]', 'TROSPIUM [WHO-DD]', 'SCHEMBL119810', 'SCHEMBL2447242', 'CHEMBL1888176', 'CHEBI:145791', 'AM84314', 'DB00209', 'PD040367', 'NS00098770', 'AB01274814-01', 'AB01274814_02', ""3.ALPHA.-HYDROXYSPIRO(1.ALPHA.H,5.ALPHA.H-NORTROPANE-8,1'-PYRROLIDINIUM) BENZILATE"", ""(1alpha,3beta,5alpha)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium]"", ""(1S,3R,5R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium"", ""[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate"", ""SPIRO(8-AZONIABICYCLO(3.2.1)OCTANE-8,1'-PYRROLIDINIUM), 3-((HYDROXYDIPHENYLACETYL)OXY)-, (1.ALPHA.,3.BETA.,5.ALPHA.)-"", 'Trospium (chloride)', '10405-02-4', 'Trospium', 'Trospium (chloride)', '10405-02-4']"	392.22202	3.660280000000003	positive	mcedrug	pluskal_fda_drugs_5005_G13_id
MQQNFDZXWVTQEH-UHFFFAOYSA-N	MQQNFDZXWVTQEH	N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2	N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2	Nafamostat	['Nafamostat', '81525-10-2', 'Nafamostat [INN]', 'Nafamstat', '(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate', 'CHEMBL273264', 'Y25LQ0H97D', 'p-Guanidinobenzoic acid ester with 6-hydroxy-2-naphthamidine', 'Nafamostat (INN)', 'Benzoic acid, 4-((aminoiminomethyl)amino)-, 6-(aminoiminomethyl)-2-naphthalenyl ester', '6-carbamimidoylnaphthalen-2-yl 4-guanidinobenzoate', 'Nafamostatum [Latin]', '(6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate', 'Nafamostatum', '6-[amino(imino)methyl]-2-naphthyl 4-{[amino(imino)methyl]amino}benzoate dimethanesulfonate', 'NCGC00160398-01', '6-Amidino2-naphthyl 4-guanidinobenzoate', 'UNII-Y25LQ0H97D', 'Nafabelltan', 'CKD314', 'CKD-314', 'NAFAMOSTAT [MI]', '6-(Aminoiminomethyl)-2-naphthalenyl 4-((aminoiminomethyl)amino)benzoate', 'NAFAMOSTAT [WHO-DD]', 'BSPBio_001194', 'SCHEMBL135503', 'GTPL4262', 'DTXSID0048420', 'AMY8858', 'CHEBI:135466', 'HMS3742K19', 'BCP13085', 'HY-B0190', 'BDBM50063698', 'AKOS017259237', 'DB12598', '6-amidino-2-naphthyl p-guanidinobenzoate', 'NCGC00160398-02', 'NCGC00160398-03', 'NCGC00160398-04', 'NCGC00160398-13', 'BS-17665', 'FT-0629861', 'FUT-175; FUT 175; FUT175', 'NS00069533', 'D08240', 'MLS-0435512.0001', 'AB01566816_01', 'A840154', 'Q15409374', '(6-carbamimidoyl-2-naphthyl) 4-guanidinobenzoate;Nafamostat', '4-Guanidino-benzoic acid 6-carbamimidoyl-naphthalen-2-yl ester', '6-carbamimidoylnaphthalen-2-yl 4-[(diaminomethylidene)amino]benzoate', '4-Guanidino-benzoic acid 6-carbamimidoyl-naphthalen-2-yl ester(FUT-175)', 'Benzoic acid, 4-[(aminoiminomethyl)amino]-,6-(aminoiminomethyl)-2-naphthalenyl ester', '7RF', 'Nafamostat (mesylate)', '82956-11-4', 'Nafamostat', 'Nafamostat (mesylate)', '82956-11-4']	347.138225	0.8671100000000007	both	mcedrug	pluskal_fda_drugs_5005_G13_id
JUZYLCPPVHEVSV-LJQANCHMSA-N	JUZYLCPPVHEVSV	COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C	COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C	Elvitegravir	['Elvitegravir', '697761-98-1', 'GS-9137', 'JTK-303', 'Vitekta', 'GS 9137', 'UNII-4GDQ854U53', 'CHEBI:72289', 'Elvitegravir (GS-9137)', 'elvitegravirum', 'EVG', '(S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '6-(3-Chloro-2-fluorobenzyl)-1-[1(S)-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '4GDQ854U53', 'CHEMBL204656', '6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid', 'VITEKTA COMPONENT ELVITEGRAVIR', 'STRIBILD COMPONENT ELVITEGRAVIR', '6-(3-chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'ELVITEGRAVIR COMPONENT OF GENVOYA', 'ELVITEGRAVIR COMPONENT OF VITEKTA', 'Elvitegravir (GS-9137, JTK-303)', 'ELVITEGRAVIR COMPONENT OF STRIBILD', 'D06677', 'ELVITEGRAVIR (MART.)', 'ELVITEGRAVIR [MART.]', '3-Quinolinecarboxylic acid, 6-((3-chloro-2-fluorophenyl)methyl)-1,4-dihydro-1-((1S)-1-(hydroxymethyl)-2-methylpropyl)-7-methoxy-4-oxo-', '6-(3-Chloro-2-fluorobenzyl)-1-((2S)-1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'JTK 303', '6-(3-CHLORO-2-FLUOROBENZYL)-1-((1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL)-7-METHOXY-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID', '6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-2-methyl-propyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid', 'JTK303', 'Elvitegravir [USAN]', 'GS9137', 'Elvitegravir [USAN:INN]', '6-((3-Chloro-2-fluorophenyl)methyl)-1-((2S)-1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'ELV', 'Vitekta (TN)', 'ELVITEGRAVIR [MI]', 'Elvitegravir (JAN/USAN)', 'ELVITEGRAVIR [INN]', 'ELVITEGRAVIR [JAN]', 'Elvitegravir (JTK-303)', 'ELVITEGRAVIR [VANDF]', 'MLS006011136', 'ELVITEGRAVIR [WHO-DD]', 'SCHEMBL726252', 'GTPL11574', 'J05AX11', 'JUZYLCPPVHEVSV-LJQANCHMSA-N', 'BCPP000242', 'DTXSID101021650', 'ELVITEGRAVIR [ORANGE BOOK]', 'EX-A1542', 'BDBM50183273', 'MFCD11846134', 's2001', 'Elvitegravir; GS9137; JTK 303', 'AKOS025396642', 'BCP9000642', 'CCG-269208', 'compound 2 [PMID: 18281931]', 'CS-0439', 'DB09101', 'NCGC00346565-01', 'NCGC00346565-04', 'NCGC00346565-08', 'AC-29947', 'AS-16986', 'HY-14740', 'SMR004702914', 'NS00040665', 'SW219721-1', 'AB01274749-01', 'AB01274749_02', 'EN300-19771136', 'J-518006', 'Q2740966', 'BRD-K54472332-001-01-8', '3-Quinolinecarboxylic acid, 6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-isopropyl-2-hydroxyethyl]-7-methoxy-4-oxo-', '6-(3-chloro-2-fluorobenzyl)-1-[(S)-1-hydroxymethyl-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Elvitegravir', 'Elvitegravir', '697761-98-1']	447.124879	4.125930000000002	both	mcedrug	pluskal_fda_drugs_5005_G13_id
KKHPNPMTPORSQE-UHFFFAOYSA-N	KKHPNPMTPORSQE	CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1	CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1	Chlorphenoxamine	['Chlorphenoxamine', '77-38-3', 'Contristamine', '2-(1-(4-Chlorophenyl)-1-phenylethoxy)-N,N-dimethylethanamine', '2-[1-(4-Chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine', '2-(1-(p-Chlorophenyl)-1-phenylethoxy)-N,N-dimethylethylamine', '3UVD77BP8R', 'p-Chlor-.alpha.-methyl-diphenhydramin', '{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}dimethylamine', 'Chlorphenoxamine (INN)', 'Ethanamine, 2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethyl-', 'CHLORPHENOXAMINE [INN]', 'Clorfenossamina', 'Clorfenoxamina', 'Clorfenossamina [DCIT]', 'Ethylamine, 2-[1-(p-chlorophenyl)-1-phenylethoxy]-N,N-dimethyl-', 'Chlorphenoxaminum', '2-(1-(4-Chlorophenyl)-1-phenylethoxy)-N,N-dimethylethan-1-amine', 'Ethanamine, 2-(1-(4-chlorophenyl)-1-phenylethoxy)-N,N-dimethyl-', 'ETHYLAMINE, 2-(1-(p-CHLOROPHENYL)-1-PHENYLETHOXY)-N,N-DIMETHYL-', 'Chlorphenoxamine [INN:BAN]', 'Clorfenoxamina [INN-Spanish]', 'Chlorphenoxaminum [INN-Latin]', 'UNII-3UVD77BP8R', 'BRN 2057618', 'p-Chlor-alpha-methyl-diphenhydramin [German]', 'p-Chlor-alpha-methyl-diphenhydramin', 'beta-Dimethylamino-aethyl-(p-chlor-alpha-methylbenzhydryl)-aether [German]', 'EC 616-456-4', 'SCHEMBL29208', 'CHLORPHENOXAMINE [MI]', '4-06-00-04717 (Beilstein Handbook Reference)', 'CHEMBL2110774', 'DTXSID5022805', 'CHLORPHENOXAMINE [WHO-DD]', 'CHEBI:135288', 'KKHPNPMTPORSQE-UHFFFAOYSA-N', 'BDBM429534', 'beta-Dimethylamino-aethyl-(p-chlor-alpha-methylbenzhydryl)-aether', 'HY-B1607', 'MFCD00866588', 'AKOS015894659', 'CS-5310', 'DB09007', 'med.21724, Compound Chlorphenoxamine', 'NCGC00484055-01', 'AS-76607', 'FT-0682434', 'NS00008539', 'C76477', 'D07198', 'A865273', 'SR-01000944418', 'Q5103225', 'SR-01000944418-1', '(S)-2-(1-(4-chlorophenyl)-1-phenylethoxy)-N,N-dimethylethanamine', '2-[1-(4-chlorophenyl)-1-phenyl-ethoxy]-N,N-dimethyl-ethanamine', '2-{[1-(4-chlorophenyl)-1-phenylethyl]oxy}-N,N-dimethylethanamine', '.beta.-Dimethylamino-aethyl-(p-chlor-.alpha.-methylbenzhydryl)-aether', 'ETHENAMINE, 2-(1-(4-CHLOROPHENYL)-1-PHENYLETHOXY)-N,N-DIMETHYL-', '2-((P-CHLORO-.ALPHA.-METHYL-.ALPHA.-PHENYLBENZYL)OXY)-N,N-DIMETHYLETHYLAMINE', 'Chlorphenoxamine', 'Chlorphenoxamine', '77-38-3']	303.138992	4.072280000000003	positive	mcedrug	pluskal_fda_drugs_5005_G13_id
IDUYJRXRDSPPRC-NRFANRHFSA-N	IDUYJRXRDSPPRC	OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1	O[C@@](Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1	Oteseconazole	['Oteseconazole', '1340593-59-0', 'VT-1161', 'VIVJOA', 'VHH774W97N', 'Oteseconazole [USAN]', 'UNII-VHH774W97N', 'OTESECONAZOLE, (+)-', 'CHEMBL3311228', '(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl]propan-2-ol', '(R)-2-(2,4-Difluorophenyl)-1,1-Difluoro-3-(1h-Tetrazol-1-Yl)-1-(5-(4-(2,2,2-Trifluoroethoxy)phenyl)pyridin-2-Yl)propan-2-Ol', '2-Pyridineethanol, alpha-(2,4-difluorophenyl)-beta,beta-difluoro-alpha-(1H-tetrazol-1-ylmethyl)-5-(4-(2,2,2-trifluoroethoxy)phenyl)-, (alphaR)-', 'oteseconazol', 'oteseconazolum', '2-Pyridineethanol, alpha-(2,4-difluorophenyl)-beta,beta-difluoro-alpha-(1H-tetrazol-1-ylmethyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-, (alphaR)-', 'OTESECONAZOLE [INN]', 'Oteseconazole (USAN/INN)', 'OTESECONAZOLE [WHO-DD]', 'SCHEMBL17113021', 'CHEBI:188153', 'IDUYJRXRDSPPRC-NRFANRHFSA-N', 'EX-A8008', 'BDBM50046187', 'WHO 10138', 'AKOS032946517', 'DB13055', 'SB17420', 'VT-1161VT-1161', 'HY-17643', 'MS-29755', 'CS-0016914', 'NS00073475', 'D11785', 'D87154', 'Q27291837', '(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol', '(alphaR)-alpha-(2,4-Difluorophenyl)-beta,beta-difluoro-alpha-(1H-tetrazol-1-ylmethyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridineethanol', '(I+-R)-I+--(2,4-Difluorophenyl)-I2,I2-difluoro-I+--(1H-tetrazol-1-ylmethyl)-5-(4-(2,2,2-trifluoroethoxy)phenyl)-2-pyridineethanol', '2-Pyridineethanol, I+--(2,4-difluorophenyl)-I2,I2-difluoro-I+--(1H-tetrazol-1-ylmethyl)-5-(4-(2,2,2-trifluoroethoxy)phenyl)-, (I+-R)-', 'Oteseconazole', 'Oteseconazole', '1340593-59-0']	527.119222	3.682350000000002	both	mcedrug	pluskal_fda_drugs_5005_G13_id
NSYZCCDSJNWWJL-YXOIYICCSA-N	NSYZCCDSJNWWJL	CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C	CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C	erythromycin ethylsuccinate	"['erythromycin ethylsuccinate', '1264-62-6', 'Erythromycin ethyl succinate', 'Pediamycin', 'Erythroped', 'EryPed', 'Wyamycin E', 'Erythrocin ethyl succinate', ""Erythromycin, 2'-(ethyl butanedioate)"", 'anamycin', 'arpimycin', 'Wyamycin', ""Erythromycin 2'-(ethyl succinate)"", 'ERY-PED', 'EES Granules', 'PEDIAMYCIN 400', 'EES (Antiobiotic)', 'E.E.S', 'Erythromycin, ethyl succinate', ""Erythromycin 2'-(ethyl butanedioate)"", 'E.E.S.', 'Esinol', 'HSDB 3075', 'Erythromycin, mono(ethyl succinate)', 'EINECS 215-033-8', 'NSC-756758', 'UNII-1014KSJ86F', 'BRN 0077638', 'DURAPAEDIAT', 'ERYLIQUID', 'REFKAS', 'MLS001074901', 'DTXSID4022993', 'CHEBI:31555', '1014KSJ86F', 'Erythromycin, mono(ethyl succinate) (ester)', 'Succinic acid, monoethyl ester, monoester with erythromycin', 'E.E.S 200', 'E.E.S 400', 'Erythromycin-ethyl succinate', 'DTXCID902993', 'EES', '41342-53-4', '4-18-00-07416 (Beilstein Handbook Reference)', 'Erythromycin ethylsuccinate [USP:JAN]', 'NSC 756758', 'E-Mycin E', 'ERYTHROMYCIN (AS ETHYL SUCCINATE)', 'SMR000058868', '4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate', 'ERYZOLE COMPONENT ERYTHROMYCIN ETHYLSUCCINATE', 'ERYTHROMYCIN ETHYLSUCCINATE COMPONENT OF ERYZOLE', 'PEDIAZOLE COMPONENT ERYTHROMYCIN ETHYLSUCCINATE', 'ERYTHROMYCIN ETHYLSUCCINATE COMPONENT OF PEDIAZOLE', 'Erythromycin ethylsuccinate (USP:JAN)', 'Eyrthromycin Ethyl Succinate', 'ERYTHROMYCIN ETHYLSUCCINATE (USP-RS)', 'ERYTHROMYCIN ETHYLSUCCINATE [USP-RS]', 'ERYTHROMYCIN ETHYL SUCCINATE (MART.)', 'ERYTHROMYCIN ETHYL SUCCINATE [MART.]', 'Erythromycin ethylsuccinate [JAN]', 'ERYTHROMYCIN ETHYLSUCCINATE (EP MONOGRAPH)', 'ERYTHROMYCIN ETHYLSUCCINATE (USP MONOGRAPH)', 'ERYTHROMYCIN ETHYLSUCCINATE [EP MONOGRAPH]', 'ERYTHROMYCIN ETHYLSUCCINATE [USP MONOGRAPH]', 'Ethylsuccinate, Erythromycin', 'STERILE ERYTHROMYCIN ETHYLSUCCINATE (USP MONOGRAPH)', 'STERILE ERYTHROMYCIN ETHYLSUCCINATE [USP MONOGRAPH]', 'Ethyl Succinate, Eyrthromycin', 'Succinate, Eyrthromycin Ethyl', 'Erythrocin W', 'NCGC00183038-01', 'E-Mycin-E', 'Eryped (TN)', 'Erythrocin W (TN)', 'E.E.S. 200', 'E.E.S. 400', 'Spectrum_001046', 'Spectrum2_000983', 'Spectrum3_000419', 'Spectrum4_000536', 'Spectrum5_000668', 'erythromycin-ethylsuccinate', 'SCHEMBL18259', 'BSPBio_001978', 'KBioGR_001171', 'KBioSS_001526', 'MLS000028651', 'MLS001076672', 'DivK1c_000764', 'SPECTRUM1500279', 'SPBio_001045', 'cid_443953', 'CHEMBL1200688', 'BDBM96262', 'E.E.S. (TN)', 'HMS502G06', 'KBio1_000764', 'KBio2_001526', 'KBio2_004094', 'KBio2_006662', 'KBio3_001198', 'erythromycin mono(ethyl succinate)', 'NINDS_000764', 'NSYZCCDSJNWWJL-YXOIYICCSA-N', 'Sterile erythromycin ethylsuccinate', 'HMS1923I21', 'HMS2091D03', 'Pharmakon1600-01500279', 'E.E.S400', 'HY-B0957', ""2'-(Ethyl butanedioate)erythromycin"", 'Tox21_113497', 'CCG-40201', 'LMPK05000001', 'MFCD00084692', 'NSC756758', 's4060', 'AKOS008145410', 'CS-4434', 'Erythromycin ethylsuccinate (JP17/USP)', 'ERYTHROMYCIN ETHYLSUCCINATE [MI]', 'IDI1_000764', 'NCGC00021382-03', 'ERYTHROMYCIN ETHYLSUCCINATE [HSDB]', 'CAS-1264-62-6', 'ERYTHROMYCIN ETHYLSUCCINATE [VANDF]', 'SBI-0051367.P003', 'ERYTHROMYCIN ETHYLSUCCINATE [WHO-DD]', 'ERYTHROMYCIN ETHYLSUCCINATE [WHO-IP]', 'D01361', 'AB00051980_11', 'AB00051980_12', 'ERYTHROMYCIN ETHYLSUCCINATE [ORANGE BOOK]', 'A805556', 'ERYTHROMYCINI ETHYLSUCCINAS [WHO-IP LATIN]', 'SR-05000001617', 'SR-05000001617-1', 'Q27114406', 'Erythromycin ethylsuccinate for impurity P identification', 'succinic acid, ethyl ester, monoester with erythromycin', 'Z608353986', '(2R,3S,4S,5R,6R,8R,10R,11R,12S,13R)-5-(3,4,6-Trideoxy-2-O-(3-ethoxycarbonylpropanoyl)-3-dimethylamino-beta-D-xylo-hexopyranosyloxy)-3-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-6,11,12-trihydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecan-13-olide', '(2S,3R,4S,6R)-4-(dimethylamino)-2-(((3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl)oxy)-6-methyltetrahydro-2H-pyran-3-yl ethyl butanedioate', '(2S,3R,4S,6R)-4-(dimethylamino)-2-(((3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-6-yl)oxy)-6-methyltetrahydro-2H-pyran-3-yl ethyl succinate', '(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((2- ethyl butanedioate -3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione', 'O4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-tetrahydropyran-3-yl] O1-ethyl butanedioate', 'erythromycin ethylsuccinate', 'Erythromycin Ethylsuccinate', '1264-62-6']"	861.508585	2.679800000000008	positive	mcedrug	pluskal_fda_drugs_5005_G13_id
DGABKXLVXPYZII-SIBKNCMHSA-N	DGABKXLVXPYZII	CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	HYODEOXYCHOLIC ACID	['HYODEOXYCHOLIC ACID', '83-49-8', 'Hyodesoxycholic acid', 'HDCA', 'Iodeoxycholic acid', '7-Deoxyhyocholic acid', '.alpha.-Hyodeoxycholic acid', 'NSC 60672', '3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid', '6alpha-Hydroxylithocholate', 'HYODEOXYCHOLIC_ACID', '7A33Y6EHYK', 'alpha-Hyodeoxycholic acid', 'AHRO-001', '3alpha,6alpha-Dihydroxy-5beta-cholanoic acid', 'CHEBI:52023', 'MFCD00003681', 'NSC-60672', '3alpha,6alpha-Dihydroxy-5beta-cholanic acid', 'hyodeoxycholicacid', 'Hyodeoxycholic acid (HDCA)', 'a-Hyodeoxycholic acid', 'Hyodesoxycholsaeure', 'UNII-7A33Y6EHYK', '6-alpha-Hydroxylithocholic acid', 'Hyodesoxycholsaure', 'hyodeoxycholic-acid', '3.alpha.,6.alpha.-Dihydroxycholanic acid', 'EINECS 201-483-2', '3alpha,6alpha-Dihydroxycholanic acid', 'Cholan-24-oic acid, 3,6-dihydroxy-, (3a,5b,6a)-', 'BRN 3218394', '6|A-Dihydroxy-5|A-cholan-24-oic acid', '3.alpha.,6.alpha.-Dihydroxy-5.beta.-cholanic acid', '5-beta-Cholanic acid-3-alpha,6-alpha-diol', '3.alpha.,6.alpha.-Dihydroxy-5.beta.-cholanoic acid', '3alpha,6alpha-Dihydroxy-5beta-cholan-24-saeure', '4-10-00-01600 (Beilstein Handbook Reference)', 'Hyodeoxycholic acid, >=98%', 'SCHEMBL207643', '3-alpha,6-alpha-Dihydroxy-5-beta-cholan-24-oic acid', 'CHEMBL272621', 'HDCA;NSC 60672', 'Cholan-24-oic acid, 3,6-dihydroxy-, (3.alpha.,5.beta.,6.alpha.)-', 'HYODEOXYCHOLIC ACID [MI]', '6-.alpha.-Hydroxylithocholic acid', 'DTXSID001018971', '(R)-4-((3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'Cholan-24-oic acid, 3,6-dihydroxy-, (3alpha,5beta,6alpha)-', 'HY-N0169', 'BDBM50375596', 'HYODEOXYCHOLIC ACID [WHO-DD]', 'LMST04010024', 's2311', 'AKOS022168200', 'CCG-268566', 'DB11789', '5beta-Cholanic acid-3alpha,6alpha-diol', 'SMP1_000164', 'NCGC00386169-01', '3|A', 'AS-14254', 'CS-0007886', 'NS00038257', '5-.beta.-Cholanic acid-3-.alpha.,6-.alpha.-diol', 'Q5957042', 'W-104141', '5beta-Cholan-24-oic acid, 3alpha,6alpha-dihydroxy-', 'BRD-K44009692-001-02-3', '(3alpha,5beta,6alpha)-3,6-Dihydroxycholan-24-oic acid', '5-beta-Cholan-24-oic acid, 3-alpha,6-alpha-dihydroxy-', '5-Methyl-[1,3,4]oxadiazol-2-ylmethylaminehydrochloride', '3-.alpha.,6-.alpha.-Dihydroxy-5-.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3.alpha.,6.alpha.-dihydroxy-', '3,6-Dihydroxy-5.beta.-cholan-24-oic acid, (3.alpha.,6.alpha.)-', '(3.ALPHA.,5.BETA.,6.ALPHA.)-3,6-DIHYDROXYCHOLAN-24-OIC ACID', '(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', 'HYODEOXYCHOLIC ACID', 'Hyodeoxycholic acid', '83-49-8']	392.29266	4.477900000000004	negative	mcedrug	pluskal_fda_drugs_5005_G14_id
WFJIVOKAWHGMBH-UHFFFAOYSA-N	WFJIVOKAWHGMBH	CCCCCCc1c(O)cc(O)cc1	CCCCCCc1c(O)cc(O)cc1	hexylresorcinol	"['hexylresorcinol', '4-Hexylresorcinol', '136-77-6', '4-hexylbenzene-1,3-diol', '4-Hexyl-1,3-benzenediol', 'p-Hexylresorcinol', '4-n-Hexylresorcinol', 'Antascarin', 'Ascaricid', 'Ascarinol', 'Adrover', 'Caprokol', 'Hidesol', 'Oxana', 'Crystoids', '1,3-Benzenediol, 4-hexyl-', 'Prensol', '4-Hexylresorcine', 'Sucrets', 'Gelovermin', 'Hexylresorcin', '4-Hexyl-1,3-dihydroxybenzene', 'Ascaryl', '4-(1-Hexyl)resorcinol', 'Cystoids anthelmintic', 'Mycoderm', '1,3-Dihydroxy-4-hexylbenzene', 'Worm-agen', 'Resorcinol, 4-hexyl-', '1,3-Dihydroxy-4-n-hexylbenzene', 'EverFresh', 'NCI-C55787', 'ST-37', 'S.T. 37', 'NSC 1570', 'R9QTB5E82N', 'MFCD00002284', 'INS NO.586', 'INS-586', 'NSC1570', ""1-(2',4'-Dihydroxyphenyl)hexane"", 'CHEMBL443605', 'DTXSID1020699', 'E-586', 'NCGC00091208-04', 'Hexylresorzin', 'Hexylresorcinolum', 'DTXCID10699', 'HEXYLRESORCINOL (MART.)', 'HEXYLRESORCINOL [MART.]', 'HEXYLRESORCINOL (USP-RS)', 'HEXYLRESORCINOL [USP-RS]', 'Hexylresorcin [German]', 'Kopnol', 'HEXYLRESORCINOL (EP IMPURITY)', 'HEXYLRESORCINOL [EP IMPURITY]', 'HEXYLRESORCINOL (EP MONOGRAPH)', 'HEXYLRESORCINOL [EP MONOGRAPH]', '4 Hexylresorcinol', 'HEXYLRESORCINOL (USP MONOGRAPH)', 'HEXYLRESORCINOL [USP MONOGRAPH]', '4-hexyl resorcinol', 'CAS-136-77-6', 'CCRIS 888', 'crystoids anthelmintic', 'HSDB 566', 'ST 37', 'EINECS 205-257-4', 'UNII-R9QTB5E82N', 'BRN 2048312', 'AI3-08055', 'KOM 14', 'Hexylresorcinol [USP:INN:BAN]', 'Myxcin-C', '4-Hexyl-benzenediol', 'Hexylresorcinol (USP)', 'Spectrum_000869', '1, 4-hexyl-', '4-Hexylresorcinol, 8CI', 'Spectrum2_000989', 'Spectrum3_000451', 'Spectrum4_000001', 'Spectrum5_000794', '4-Hexylresorcinol, 98%', 'WLN: QR CQ D6', 'Hexylresorcinol, BAN, USAN', 'SCHEMBL29107', 'BSPBio_002122', 'KBioGR_000341', 'KBioSS_001349', '4-06-00-06048 (Beilstein Handbook Reference)', 'MLS002152930', 'DivK1c_000094', 'HEXYLRESORCINOL [HSDB]', 'HEXYLRESORCINOL [INCI]', 'SPECTRUM1500330', 'SPBio_001057', '4-HEXYLRESORCINOL [MI]', '1-(2,4-Dihydroxyphenyl)hexane', '4-Hexyl-1,3-dihydroxy benzene', '4-HEXYLRESORCINOL [FCC]', 'HEXYLRESORCINOL [WHO-DD]', 'BCBcMAP01_000093', 'CHEBI:93749', 'HMS500E16', 'KBio1_000094', 'KBio2_001349', 'KBio2_003917', 'KBio2_006485', 'KBio3_001342', 'NINDS_000094', '1, 3-Dihydroxy-4-n-hexylbenzene', 'HMS1920D09', 'HMS2091J15', 'HMS3885J08', 'Pharmakon1600-01500330', 'benzene, 4-hexyl-1,3-dihydroxy-', 'BCP31316', 'HY-B0986', 'NSC-1570', 'Tox21_111102', 'Tox21_202263', 'Tox21_300357', 'BDBM50292636', 'CCG-40207', 'NSC757056', 'S.T.37', 's4571', '4-Hexylresorcinol, analytical standard', 'AKOS005683587', 'Tox21_111102_1', 'CS-4477', 'DB11254', 'NSC-757056', 'BENZENE,1,3-DIHYDROXY,4-HEXYL', 'IDI1_000094', 'QTL1_000043', 'SMP1_000009', 'USEPA/OPP Pesticide Code: 071403', 'NCGC00091208-01', 'NCGC00091208-02', 'NCGC00091208-03', 'NCGC00091208-05', 'NCGC00091208-06', 'NCGC00091208-07', 'NCGC00091208-09', 'NCGC00091208-11', 'NCGC00254302-01', 'NCGC00259812-01', 'AC-12698', 'AC-31726', 'AS-40438', 'NCI60_001129', 'SMR000112060', 'SBI-0051404.P003', 'H0139', 'NS00009746', 'EN300-77684', 'D04441', 'AB00052011_05', 'A807126', 'Q229969', 'SR-05000002054', 'Q-201203', 'SR-05000002054-1', 'BRD-K99946902-001-02-6', 'Z1197943321', 'MUCINEX INSTASOOTHESORE THROAT PLUS SOOTHING COMFORT', 'Hexylresorcinol, European Pharmacopoeia (EP) Reference Standard', 'Hexylresorcinol, United States Pharmacopeia (USP) Reference Standard', ""1-(2',4'-Dihydroxyphenyl)hexane;Hexylresorcinol;4-Hexyl-1,3-benzenediol"", 'Hexylresorcinol for system suitability, EuropePharmacopoeia (EP) Reference Standard', 'InChI=1/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H', 'hexylresorcinol', 'Hexylresorcinol', '136-77-6']"	194.13068	2.241070000000001	missing	mcedrug	pluskal_fda_drugs_5005_G14_id
QZVCTJOXCFMACW-UHFFFAOYSA-N	QZVCTJOXCFMACW	CC(COc1ccccc1)N(CCCl)Cc1ccccc1	CC(COc1ccccc1)N(CCCl)Cc1ccccc1	phenoxybenzamine	['phenoxybenzamine', 'Dibenylin', 'Bensylyt', 'Benzylyt', 'Dibenyline', '59-96-1', 'Dibenzyline', 'Dibenylene', 'Fenoxibenzamina', 'Fenossibenzamina', 'Bensylyte', 'Fenossibenzamina [DCIT]', 'Phenoxybenzaminum', 'Fenoxibenzamina [INN-Spanish]', 'Phenoxybenzaminum [INN-Latin]', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine', '688A', 'Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-', 'CCRIS 505', 'NSC 37448', 'A 688', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzenemethanamine', 'HSDB 4005', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine', '2-(N-Benzyl-2-chloroethylamino)-1-phenoxypropane', 'Benzyl(2-chloroethyl)-(1-methyl-2-phenoxyethyl)amine', 'EINECS 200-446-8', 'UNII-0TTZ664R7Z', 'BRN 2129697', 'N-Phenoxyisopropyl-N-benzyl-beta-chloroethylamine', '0TTZ664R7Z', 'Benzylamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-', 'DTXSID0023458', 'Phenoxybenzamine (INN)', 'CHEMBL753', 'CHEBI:8077', 'DTXCID803458', '59-96-1 (free)', '(+/-)-PHENOXYBENZAMINE', '4-12-00-02204 (Beilstein Handbook Reference)', 'benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine', 'NCGC00015121-08', 'N-Phenoxyisopropyl-N-benzyl-.beta.-chloroethylamine', 'PHENOXYBENZAMINE [INN]', 'Fenoxibenzamina (INN-Spanish)', 'Phenoxybenzaminum (INN-Latin)', 'Phenoxybenzamine [INN:BAN]', 'CAS-59-96-1', 'Spectrum_000378', 'Prestwick0_000944', 'Prestwick1_000944', 'Prestwick2_000944', 'Prestwick3_000944', 'Spectrum2_001815', 'Spectrum4_000769', 'Spectrum5_001370', 'SCHEMBL5722', 'Lopac0_000235', 'BSPBio_000908', 'BSPBio_001278', 'BSPBio_002356', 'KBioGR_000618', 'KBioGR_001158', 'KBioSS_000618', 'KBioSS_000858', 'PHENOXYBENZAMINE [MI]', 'DivK1c_000800', 'SPBio_001829', 'SPBio_003067', 'PHENOXYBENZAMINE [HSDB]', 'BPBio1_001000', 'GTPL7268', 'PHENOXYBENZAMINE [VANDF]', 'KBio1_000800', 'KBio2_000618', 'KBio2_000858', 'KBio2_003186', 'KBio2_003426', 'KBio2_005754', 'KBio2_005994', 'KBio3_001095', 'KBio3_001096', 'C04AX02', 'PHENOXYBENZAMINE [WHO-DD]', 'NINDS_000800', 'Bio2_000479', 'Bio2_000959', 'HMS1362P19', 'HMS1792P19', 'HMS1990P19', 'HMS2089J09', 'HMS3403P19', 'HY-B0431', 'N-(2-chloroethyl)-N-(phenylmethyl)-1-(phenyloxy)propan-2-amine', 'Tox21_110087', 'BDBM50017679', 'AKOS015961144', 'Tox21_110087_1', 'CCG-204330', 'DB00925', 'SB82886', 'SDCCGSBI-0050223.P004', 'IDI1_000800', 'IDI1_002234', 'MRF-0000619', 'NCGC00015121-03', 'NCGC00015121-04', 'NCGC00015121-05', 'NCGC00015121-06', 'NCGC00015121-07', 'NCGC00015121-09', 'NCGC00015121-11', 'NCGC00015121-12', 'NCGC00015121-13', 'NCGC00015121-14', 'NCGC00015121-16', 'NCGC00015121-17', 'NCGC00089748-03', 'NCGC00089748-04', 'NCGC00089748-05', 'NCGC00089748-07', 'AC-13214', 'SBI-0050223.P003', 'AB00053702', 'CS-0255342', 'FT-0778642', 'NS00009393', 'EN300-57590', 'C07435', 'D08358', 'AB00053702-12', 'AB00053702_13', 'AB00053702_14', 'L001197', 'Q419824', 'Q-201556', 'N-Benzyl-N-(2-chloroethyl)-1-phenoxy-2-propanamine #', 'Benzyl-(2-chloro-ethyl)-(1-methyl-2-phenoxy-ethyl)-amine', 'N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-benzenemethanamine', '102737-84-8', 'Phenoxybenzamine hydrochloride', '63-92-3', 'Phenoxybenzamine Hcl', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine hydrochloride', 'Dibenzyline hydrochloride', 'Dibenzyline chloride', 'Dibenzyran', 'Bensylyt NEN', 'Phenoxybenzamine chloride', 'Dibenzylin', 'Phenoxybenzamine (hydrochloride)', 'NCI-C01661', 'Phenoxybenzamine.HCl', 'NSC-37448', '2-(N-Benzyl-2-chloroethylamino)-1-phenoxypropane hydrochloride', 'DTXSID0021127', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine hydrochloride', 'CCRIS 506', 'X1IEG24OHL', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzenemethanamine hydrochloride', 'MLS000069374', 'CHEBI:8078', 'DTXCID701127', 'N-2-Phenoxyisopropyl-N-benzyl-chloroethylamine hydrochloride', 'EINECS 200-569-7', 'UNII-X1IEG24OHL', 'Benzyl(2-chloroethyl)(1-methyl-2-phenoxyethyl)amine hydrochloride', 'NSC37448', 'Benzylamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride', 'Phenoxybenzamine hydrochloride (USP)', 'MFCD00055152', 'Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride', 'AI3-52044', '63-92-3 (HCl)', 'SMR000058422', 'Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-,hydrochloride', 'N-Benzyl-N-phenoxyisopropyl-beta-chlorethylamine hydrochloride', 'N-Phenoxyisopropyl-N-benzyl-beta-chloroethylamine hydrochloride', 'N-2-Phenoxyisopropyl-N-benzyl-beta-chloroethylamine hydrochloride', 'fenoxybenzamin', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine, hydrochloride', 'Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride (1:1)', 'PHENOXYBENZAMINE HYDROCHLORIDE (IARC)', 'PHENOXYBENZAMINE HYDROCHLORIDE [IARC]', 'PHENOXYBENZAMINE HYDROCHLORIDE (MART.)', 'PHENOXYBENZAMINE HYDROCHLORIDE [MART.]', 'PHENOXYBENZAMINE HYDROCHLORIDE (USP-RS)', 'PHENOXYBENZAMINE HYDROCHLORIDE [USP-RS]', 'SR-01000000017', 'PHENOXYBENZAMINE HYDROCHLORIDE (USP MONOGRAPH)', 'PHENOXYBENZAMINE HYDROCHLORIDE [USP MONOGRAPH]', 'phenoxybenzamide hydrochloride', 'Dibenzylene', 'benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine hydrochloride', 'Dibenzyline (TN)', 'POB HCl', 'DIBENZYLINE HCL', '-2-amine hydrochloride', 'CPD000058422', 'Opera_ID_300', 'CAS-63-92-3', 'Phenoxybenzaminehydrochloride', 'SCHEMBL50729', 'BENSYLYTE HYDROCHLORIDE', 'MLS002222313', 'SPECTRUM2300176', 'Hydrochloride, Phenoxybenzamine', 'SKF 688A', 'CHEMBL1200787', 'HY-B0431A', 'VBCPVIWPDJVHAN-UHFFFAOYSA-N', 'HMS1570N10', 'Pharmakon1600-02300176', 'Phenoxybenzamine Hydrochloride,(S)', 'BCP28467', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride', 'Tox21_201588', 'Tox21_302978', 'WLN: G2N1R&Y1&1OR &GH', 'CCG-39614', 'NSC759572', 'AKOS015966790', 'N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)-benzylamine Hydrochloride', 'AC-8077', 'LP00235', 'NC00598', 'NSC-759572', 'NCGC00089748-02', 'NCGC00089748-06', 'NCGC00093699-01', 'NCGC00093699-02', 'NCGC00093699-03', 'NCGC00093699-04', 'NCGC00256370-01', 'NCGC00259137-01', 'AS-16927', 'PHENOXYBENZAMINE HYDROCHLORIDE [MI]', 'B-019', 'D0158', 'EU-0100235', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan', 'NS00078910', 'PHENOXYBENZAMINE HYDROCHLORIDE [VANDF]', 'S2499', 'SW197327-3', 'EN300-52514', 'A12713', 'C07436', 'D00507', 'PHENOXYBENZAMINE HYDROCHLORIDE [WHO-DD]', 'Phenoxybenzamine hydrochloride, >=97%, powder', 'J-009731', 'PHENOXYBENZAMINE HYDROCHLORIDE [ORANGE BOOK]', 'SR-01000000017-2', 'SR-01000000017-6', 'Q27107723', 'Z754931256', 'N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydron;chloride', 'N-2-PHENOXYISOPROPYL-N-BENZYL-.BETA.-CHLOROETHYLAMINE HYDROCHLORIDE', 'BENZENEMETHANAMINE, N-(2-CHLOROETHYL)-N-(1-METHYL-2-PHENOXYETHYL)-,HCL', 'BENZENEMETHANAMINE,N-(2-CHLOROETHYL)-N-(1-METHYL-2-PHENOXYETHYL)-HYDROCHLORIDE', 'BENZYLAMINE, N-(2-CHLOROETHYL)-N-(1-METHYL-2-PHENOXYETHYL)-HYDROCHLORIDE', 'N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-benzenemethanamine Hydrochloride', 'Phenoxybenzamine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Phenoxybenzamine HCl pound>>NCI-C01661 pound>> NCI C01661 pound>> NCIC01661 pound>>NSC 37448 pound>>NSC37448 pound>>NSC-37448', 'Phenoxybenzamine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'phenoxybenzamine', 'Phenoxybenzamine (hydrochloride)', '63-92-3']	303.138992	3.677780000000003	missing	mcedrug	pluskal_fda_drugs_5005_G14_id
STQGQHZAVUOBTE-VGBVRHCVSA-N	STQGQHZAVUOBTE	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O	daunorubicin	['daunorubicin', 'Daunomycin', '20830-81-3', 'Acetyladriamycin', 'Leukaemomycin C', 'Rubidomycin', 'Cerubidine', '(+)-Daunomycin', 'DaunoXome', 'Daunorubicinum', 'Daunorubicine', 'Cerubidin', 'RP 13057', 'Rubomycin C', 'FI 6339', 'Daunorubicin (INN)', 'NSC-82151', 'Daunarubicinum', 'Daunorrubicina', 'DaunoXome (TN)', 'Daunamycin', 'FI-6339', 'FI6339', 'ZS7284E0ZP', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S-cis)-8-Acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione', 'DTXSID7022883', 'CHEBI:41977', 'RP-13057', 'NCGC00024246-05', 'Anthracycline', 'Anthracyline', 'NDC-0082-4155', 'DAUNORUBICIN [INN]', '5,12-Naphthacenedione,8-acetyl-10-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)-', 'Daunorubicinum [INN-Latin]', 'DTXCID402883', 'MLS000069508', 'Daunorubicin [INN:BAN]', 'NSC-83142', 'RCRA waste no. U059', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(8S,10S)-8-acetyl-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione', 'CAS-20830-81-3', 'NSC82151', 'SMR000058559', 'CCRIS 914', 'SR-01000000033', 'SR-05000001600', 'HSDB 5095', 'NCI-C04693', 'EINECS 244-069-7', 'NSC 83142', 'VS-103', 'BRN 1445583', 'Tocris-1467', 'Daunorubicin(Daunomycin)', 'AI3-52942', 'Prestwick3_000487', 'DAUNOMYCIN [IARC]', 'DAUNORUBICIN [MI]', 'CHEMBL178', 'DAUNORUBICIN [HSDB]', 'SCHEMBL3041', 'DAUNORUBICIN [VANDF]', 'EPIRUBICIN IMPURITY D', 'UNII-ZS7284E0ZP', 'BSPBio_000353', 'DAUNORUBICIN [MART.]', '5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-', 'cid_62770', 'DAUNORUBICIN [WHO-DD]', 'BPBio1_000389', 'GTPL7063', 'BDBM32017', 'EX-A1337A', 'Valrubicin impurity, daunorubicin', 'STQGQHZAVUOBTE-VGBVRHCVSA-N', 'Daunomycin;RP 13057;Rubidomycin', 'DAUNORUBICIN [ORANGE BOOK]', 'HMS2089H04', 'HMS2091K06', 'Pharmakon1600-01500223', 'VYXEOS COMPONENT DAUNORUBICIN', 'Tox21_110896', 'BDBM50368352', 'GR-318', 'HY-13062A', 'LMPK13050002', 'MFCD00866340', 'NSC756717', 'Tox21_110896_1', 'CCG-212559', 'CS-2004', 'DB00694', 'NSC-756717', 'NCGC00024246-06', 'NCGC00024246-07', 'NCGC00024246-09', 'NCGC00024246-10', 'NCGC00024246-12', 'NCGC00024246-15', 'NCGC00024246-18', 'NCGC00025173-01', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methyloxy)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranoside', '(7S,9R)-9-Acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)-', 'SBI-0206677.P002', 'AB00514669', 'C01907', 'D07776', 'Epirubicin hydrochloride impurity, daunorubicin-', 'AB00514669-09', 'AB01644616_09', 'AB01644616_10', 'EN300-7479232', 'A814957', 'Q411659', 'SR-01000000033-4', 'SR-05000001600-1', 'SR-05000001600-2', 'BRD-K43389675-001-01-3', 'BRD-K43389675-003-02-7', 'BRD-K43389675-003-03-5', 'BRD-K43389675-003-20-9', 'EPIRUBICIN HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'VALRUBICIN IMPURITY, DAUNORUBICIN [USP IMPURITY]', '2-HYDROXY-5-(4-NITRO-PHENYLSULFAMOYL)-BENZOICACID', 'DOXORUBICIN HYDROCHLORIDE IMPURITY A [EP IMPURITY]', 'EPIRUBICIN HYDROCHLORIDE IMPURITY, DAUNORUBICIN- [USP IMPURITY]', '(1S,3S)-3-ACETYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSIDE', '(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione chloride', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone;hydrochloride', '(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(8S,10S)-8-ACETYL-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-6,8,11-TRIHYDROXY-1-METHOXY-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE', '(8S-cis)-8-Acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro--6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', '5,12-NAPHTHACENEDIONE, 8-ACETYL-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL))OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-, (8S-CIS)-', 'Daunorubicin (hydrochloride)', '23541-50-6', 'daunorubicin', 'Daunorubicin (hydrochloride)', '23541-50-6']	527.179146	-0.686589999999998	both	mcedrug	pluskal_fda_drugs_5005_G14_id
WDZCUPBHRAEYDL-GZAUEHORSA-N	WDZCUPBHRAEYDL	COC1C=COC2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(C5CCCC5)CC4)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	RIFAPENTINE	['RIFAPENTINE', 'Priftin', 'Rifapentin', '61379-65-5', 'Cyclopentylrifampicin', 'Rifamycin AF/ACPP', 'Prifitin', 'MDL 473', 'MDL-473', 'Rifapentinum', 'CHEBI:45304', '3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin', 'KTC 1', 'KTC-1', 'DL-473', 'Priftin (TN)', 'XJM390A33U', 'Antibiotic DL 473IT', 'R-773', 'UNII-XJM390A33U', 'Rifapentina', 'ANTIBIOTIC DL-473IT', 'DTXSID8041115', 'R 77-3', 'R-77-3', 'Cyclopentyl rifampin', 'DRG-0283', 'EINECS 262-743-9', 'MDL473', 'Rifapentinum (Latin)', 'Rifapentinum [Latin]', 'Rifamycin, 3-(((4-cyclopentyl-1-piperazinyl)imino)methyl)-', 'DL 473', 'RIFAPENTINE (MART.)', 'RIFAPENTINE [MART.]', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate', '3-(4-Cyclopentyl-1-piperazinyl)iminomethylrifamycin SV', '3-(N-(4-Cyclopentyl-1-piperazinyl)formimidoyl)rifamycin', '3-[N-(4-Cyclopentyl-1-piperazinyl)formimidoyl]rifamycin', '3-((4-CYCLOPENTYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN', '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate', 'DL 473;Cyclopentylrifampicin', 'DTXCID6021115', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-((E)-((4-cyclopentylpiperazin-1-yl)imino)methyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo(23.3.1.1(4,7).0(5,28))triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate', '(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate', 'Rifapentina [Spanish]', 'RIFAPENTINE [MI]', 'RIFAPENTINE [INN]', 'Rifapentine (USAN/INN)', 'RIFAPENTINE [USAN]', 'RIFAPENTINE [VANDF]', 'CHEMBL1660', 'SCHEMBL41590', 'RIFAPENTINE [WHO-DD]', 'Rifapentine [USAN:INN:BAN]', 'RIFAPENTINE [ORANGE BOOK]', '3-(((4-cyclopentyl-1-piperazinyl)imino)methyl)rifamycin SV', 'DL473', 'HMS3713M16', 'BDBM50248298', 'MFCD00866806', 'AKOS024255723', 'CCG-220467', 'DB01201', 'KS-1409', 'R773', 'C08059', 'D00879', 'AB01209744-01', 'AB01209744-03', 'AB01209744_04', 'M000473', 'Rifapentine, Antibiotic for Culture Media Use Only', 'W-105162', '[[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate', 'RPE', 'RIFAPENTINE', 'Rifapentine', '61379-65-5']	876.452073	2.825420000000004	both	mcedrug	pluskal_fda_drugs_5005_G14_id
LZFZMUMEGBBDTC-QEJZJMRPSA-N	LZFZMUMEGBBDTC	CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	Enalaprilat	['Enalaprilat', '76420-72-9', 'Enalapril acid', 'Enalaprilate', 'Enalaprilic acid', 'Enalaprilatum', 'Enalaprilat anhydrous', 'Enalapril diacid', 'enalaprilat (anhydrous)', '(S)-1-((S)-2-(((S)-1-Carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid', 'N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline', 'MK-422', 'Enalaprilat [INN]', 'CHEBI:4786', 'DTXSID0048975', 'Enalaprilat hydrate', 'Q508Q118JM', '1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE', '((S)-1-carboxy-3-phenylpropyl)-L-alanyl-L-proline', 'MFCD00865786', 'EAL', 'L-Proline, N-((1S)-1-carboxy-3-phenylpropyl)-L-alanyl-', 'L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-', 'DTXCID301265905', 'ENALAPRILAT INHIBITOR', '(2S)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]pyrrolidine-2-carboxylic acid', 'SMR000466359', 'CAS-76420-72-9', 'enalaprilat [Spanish]', 'MK 421 diacid', 'CHEMBL577', 'Enalaprilate [French]', 'Enalaprilatum [Latin]', 'MK 422', 'UNII-Q508Q118JM', 'Enalaprilat,(S)', '(S)-1-((S)-2-((S)-1-carboxy-3-phenylpropylamino)propanoyl)pyrrolidine-2-carboxylic acid', 'NCGC00183129-01', '(2S)-1-((2S)-2-(((1S)-1-CARBOXY-3-PHENYLPROPYL)AMINO)PROPANOYL)PYRROLIDINE-2-CARBOXYLIC ACID', '(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid', 'EINECS 278-459-3', 'Enalaprilate; Enalaprilic acid; MK 421 diacid', 'SCHEMBL37289', '(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid', 'MLS000759476', 'MLS001424138', 'BIDD:GT0752', 'GTPL6332', 'N-(1(S)-Carboxy-3-phenylpropyl)-L-alanyl-L-proline', 'Enalaprilat, analytical standard', 'HY-B0231A', 'HMS2051H16', 'HMS2089P04', 'HMS2232B19', 'HMS3263O13', 'Pharmakon1600-01503833', 'Tox21_113430', 'Tox21_501036', 'BDBM50367254', 'NSC760053', 'AKOS015840130', 'AKOS015892570', 'Tox21_113430_1', 'CCG-101042', 'DB09477', 'LP01036', 'NC00292', 'SDCCGSBI-0633781.P001', 'NCGC00164593-01', 'NCGC00164593-02', 'NCGC00164593-11', 'NCGC00261721-01', '(2S)-1-[(2S)-2-[[(1S)-1-Carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic Acid (Enalaprilat)', 'AS-13013', 'CS-0012359', 'E1302', 'NS00015409', 'EN300-123964', 'AB00698268-05', 'AB00698268-07', 'AB00698268-08', 'AB00698268_09', 'AB00698268_10', 'ENALAPRIL DIACID DIHYDRATE ANHYDROUS [MI]', 'ENALAPRIL MALEATE IMPURITY C [EP IMPURITY]', 'SR-01000763426', 'Q5375179', 'SR-01000763426-3', 'W-104365', 'N-[(s)-1-carboxy-3-phenyl-propyl]-l-alanyl-l-proline', '1-(N-((S)-1-CARBOXY-3-PHENYLPROPYL)-L-ALANYL)-L-PROLINE', 'L-Proline, 1-(N-(1-carboxt-3-phenylpropyl)-L-alanyl)-, (S)-', 'L-PROLINE, 1-(N-(1-CARBOXY-3-PHENYLPROPYL)-L-ALANYL)-, (S)-', '(S)-1-((S)-2-(((S)-1-Carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylicacid', '(2S)-1-[(2S)-2-[[(1S)-1-CARBOXY-3-PHENYL-PROPYL]AMINO]PROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID', 'Enalaprilat (dihydrate)', '84680-54-6', 'Enalaprilat', 'Enalaprilat (dihydrate)', '84680-54-6']	348.168522	1.0713900000000005	both	mcedrug	pluskal_fda_drugs_5005_G14_id
AQHHHDLHHXJYJD-UHFFFAOYSA-N	AQHHHDLHHXJYJD	CC(C)NCC(O)COc1cccc2ccccc12	CC(C)NCC(O)COc1cccc2ccccc12	propranolol	['propranolol', 'Propanolol', '525-66-6', 'beta-Propranolol', 'Betalong', 'Euprovasin', 'Proprasylyt', 'Reducor', 'Propanalol', 'Anapriline', 'Propanix', 'propranololo', 'Corpendol', 'Sawatal', 'dl-propranolol', 'Sumial', 'Inderal', 'Racemic propranolol', 'Propranololum', 'D,L-Propranolol', '(+-)-Propranolol', 'racemic-Propranolol', '.beta.-Propranolol', '1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol', 'CCRIS 3082', '1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol', '1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol', 'Propanolol [INN-Spanish]', 'UNII-9Y8NXQ24VQ', 'Propranololum [INN-Latin]', 'EINECS 208-378-0', 'EINECS 235-867-6', '9Y8NXQ24VQ', 'hemangiol', '1-Isopropylamino-3-(1-naphthyloxy)-2-propanol', 'Bedranol', 'CHEBI:8499', '2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-', '(+/-)-propranolol', '2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-', 'CHEMBL27', 'AY-64043-', 'Betadren', 'DTXSID6023525', '2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, (+-)-', '2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-', 'Inderex', 'Inderol', 'Pranolol', 'Propranolol (INN)', '(1)-1-(Isopropylamino)-3-(naphthyloxy)propan-2-ol', '1-Isopropylamino-3-(naphthalen-1-yloxy)-propan-2-ol', '13013-17-7', '1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol', 'PROPRANOLOL [INN]', '2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (+-)-', 'Inderal hydrochloride', 'Propanolol (INN-Spanish)', 'Propranololum (INN-Latin)', 'Propranololo [DCIT]', '3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol', 'Propranalol', 'Propranolol [INN:BAN]', 'AY 20694', 'b-Propranolol', 'rac-Propanolol', 'Propranolol (TN)', 'Dociton (Salt/Mix)', 'Inderal (Salt/Mix)', 'Obsidan (Salt/Mix)', 'Propanolol,(+/-)', 'PROPRANOLOL, d', 'Avlocardyl (Salt/Mix)', 'beta-Propranolol;Dociton', 'PROPANOLOL(-)', 'PROPRANOLOL [MI]', 'Prestwick0_000952', 'Prestwick1_000952', 'Prestwick2_000952', 'Prestwick3_000952', 'PROPRANOLOL,(+)', 'PROPRANOLOL,(-)', 'Spectrum2_001301', 'Spectrum2_001699', 'Spectrum3_000883', 'Spectrum3_001071', 'Spectrum4_000974', 'Spectrum4_001222', 'Spectrum5_000751', '(.+/-.)-Propranolol', 'PROPRANOLOL [VANDF]', 'SCHEMBL3955', '3-[(methylethyl)amino]-1-naphthyloxypropan-2-ol', 'Lopac0_000896', 'Oprea1_304193', 'BSPBio_000944', 'BSPBio_002682', 'CBDivE_006180', 'GTPL564', 'KBioGR_001347', 'KBioGR_001684', 'KBioGR_002515', 'KBioSS_002523', 'PROPRANOLOL [WHO-DD]', 'DivK1c_000023', 'SPBio_001361', 'SPBio_001658', 'SPBio_003093', '(+)-Propranolol hydrochloride; (R)-(+)-Propranolol hydrochloride', '1-(Isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol', 'BPBio1_001040', 'DTXCID903525', 'ICI 45520 (Salt/Mix)', 'NSC 91523 (Salt/Mix)', 'SCHEMBL12264958', 'BDBM25761', 'HY-B0573B', 'KBio1_000023', 'KBio2_002515', 'KBio2_005083', 'KBio2_007651', 'KBio3_001766', 'KBio3_001902', 'KBio3_002993', 'C07AA05', 'cMAP_000071', 'NINDS_000023', '(A+/-)-Propranolol hydrochloride', '[2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine', 'Bio1_000367', 'Bio1_000856', 'Bio1_001345', 'HMS2090L21', 'HMS3428G03', 'BCP26001', 'BCP31343', 'PDSP1_000767', 'PDSP1_001607', 'PDSP1_001608', 'PDSP2_000755', 'PDSP2_001591', 'PDSP2_001592', 'AKOS000588816', 'AKOS016050338', 'CCG-103643', 'DB00571', 'FE-0204', 'SDCCGSBI-0050871.P004', 'IDI1_000023', 'NCGC00015798-04', 'NCGC00015798-05', 'NCGC00015798-06', 'NCGC00015798-07', 'NCGC00015798-08', 'NCGC00015798-09', 'NCGC00015798-15', 'NCGC00015798-19', 'NCGC00024690-02', 'NCGC00024690-03', 'SBI-0050871.P003', 'AB00053537', 'CS-0069968', 'FT-0650563', 'FT-0674088', 'NS00000196', 'EN300-40731', 'C07407', 'D08443', 'AB00053537-10', 'AB00053537_11', 'AB00053537_12', '1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol', 'L000679', 'Q423364', '1(-alpha-naphthoxy)-3-(iso-propylamino)-2-propanol', '1-(alpha-naphthoxy)-3-(iso-propylamino)-2-propanol', '1-(alpha-naphthoxy)-3-(isopropylamino)-2-propanol', '1-isopropylamino-3-(naphthalen-1-yloxy)propan-2-ol', 'W-109550', '1-(isopropylamino)-3-naphthalen-1-yloxy-propan-2-ol', 'BRD-A10070317-003-06-9', 'BRD-A10070317-003-17-6', '1-((1-Methylethyl)amino)-3-(1-naphthyloxy)-2-propanol', '1-(1-Naphthyloxy)-2-hydroxy-3-(isopropylamino)propane', 'F0001-3681', '1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol', '1H-Pyrrole-2-carboxylic acid, 4-acetyl-5-methyl-3-(trifluoromethyl)-, ethyl ester', 'propranolol', 'Propranolol', '525-66-6']	259.157229	1.6866699999999994	positive	mcedrug	pluskal_fda_drugs_5005_G14_id
AHJRHEGDXFFMBM-UHFFFAOYSA-N	AHJRHEGDXFFMBM	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	Palbociclib	['Palbociclib', '571190-30-2', 'PD-0332991', 'Ibrance', 'PD0332991', 'PD 0332991', 'UNII-G9ZF61LE7G', '6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'Palbociclib free base', 'G9ZF61LE7G', 'CHEBI:85993', 'PD 332991', '571190-30-2 (free base)', 'MFCD11840850', '6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one', 'Palbociclib(PD0332991)', 'LQQ', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-', '2euf', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO(PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO)-8H-PYRIDO(2,3-D)PYRIMIDIN-7-ONE', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one', 'Palbociclib [USAN]', 'PD-332991', '571190-30-2 pound not827022-32-2', 'Palbociclib [USAN:INN]', 'palbociclibum', '[d8]-Palbociclib', 'Ibrance (TN)', 'Palbociclib- Bio-X', 'Kinome_3823', 'Kinome_3824', 'PALBOCICLIB [MI]', '6-acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8h-pyrido[2,3-d]pyrimidin-7-one hydrochloride', 'PALBOCICLIB [INN]', 'PALBOCICLIB [JAN]', 'Palbociclib (JAN/USAN)', 'PALBOCICLIB [WHO-DD]', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one', 'SCHEMBL462630', 'BDBM6309', 'CHEMBL189963', 'GTPL7380', 'PD 0332991 (Palbociclib)', 'DTXSID40972590', 'EX-A408', 'L01XE33', 'PALBOCICLIB [ORANGE BOOK]', '2euf; PD 0332991', 'AHJRHEGDXFFMBM-UHFFFAOYSA-N', 'OTAVA-BB 1115529', 'BCPP000125', 'HMS3265M09', 'HMS3265M10', 'HMS3265N09', 'HMS3265N10', 'HMS3744G13', 'AMY14886', 'BCP09274', 'BCP18381', 'NSC758247', 'NSC772256', 'NSC800815', 'PD 991', 's4482', 'AKOS022205241', 'BCP9001058', 'DB09073', 'NSC-758247', 'NSC-772256', 'NSC-800815', 'SB40426', 'Pyrido-[2,3-d]-pyrimidin-7-one 43', 'NCGC00263129-01', 'NCGC00263129-08', 'NCGC00263129-21', 'NCGC00263129-22', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'AC-25485', 'AS-17016', 'BP166224', 'HY-50767', 'SY026143', 'A8153', 'FT-0697059', 'NS00069617', 'D10372', 'EN300-18531248', 'PD 0332991,PD0332991', 'BRD-K51313569-001-01-1', 'Q15269707', 'Z2216894329', '6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[6,5-d]pyrimidin-7-one', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)-pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one', '8-cyclopentyl-6-acetyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'Palbociclib hydrochloride', '827022-32-2', 'Palbociclib HCl', 'Palbociclib (hydrochloride)', 'PD 0332991 HCl', 'Palbociclib (PD-0332991) HCl', 'PD-0332991 hydrochloride', 'BKC4F3Q5XL', 'Palbociclib (monohydrochloride)', '6-acetyl-8-cyclopentyl-5-methyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride', '827022-32-2 (HCl)', 'Palbociclib (PD0332991 HCl)', 'MFCD22420809', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-, hydrochloride (1:1)', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-, monohydrochloride', 'PD 0332991 (Palbociclib) HCl', '6-Acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride1', 'Tube006', 'UNII-BKC4F3Q5XL', 'C24H30ClN7O2', 'PD-0332991 HCl', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one hydrochloride', 'SCHEMBL2076416', 'CHEMBL3962672', 'DTXSID00465655', 'EX-A025', 'AMY16922', 'BCP01842', 'HY-50767A', 's1116', 'PALBOCICLIB HYDROCHLORIDE [MI]', 'AKOS025404947', 'CCG-265034', 'CS-1327', 'SB40427', '6-ACetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride(20:37)', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride', 'AC-29015', 'AS-74988', 'SY039585', 'Palbociclib (PD-0332991) hydrochloride', 'SW220131-1', 'J-518195', 'Q27274724', '827022-32-2, 571190-30-2 (free base)', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one Hydrochloride', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one hydrochloride', '6-Acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one--hydrogen chloride (1/1)', 'Palbociclib', 'Palbociclib (monohydrochloride)', '827022-32-2']	447.238273	2.18604	positive	mcedrug	pluskal_fda_drugs_5005_G14_id
AQHHHDLHHXJYJD-CQSZACIVSA-N	AQHHHDLHHXJYJD	CC(C)NCC(O)COc1cccc2ccccc12	CC(C)NC[C@@H](O)COc1cccc2ccccc12	DEXPROPRANOLOL	['DEXPROPRANOLOL', '(+)-Propranolol', '5051-22-9', 'R-(+)-Propranolol', 'D-Propranolol', 'Dextropropranolol', '2R-Propranolol', '(R)-(+)-propranolol', '(R)-Propranolol', 'R (+)-Propanolol', 'Dexpropranololum', '(+)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol', 'R(+)-propranolol', 'Propranolol, (r)-', '(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol', 'PG6KY07UD7', 'CHEBI:8736', 'DTXSID3045304', 'NCGC00016429-05', '2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, (+)-', '2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (R)-', '2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (2R)-', '(2R)-1-(Isopropylamino)-3-(1-naphthyloxy)propan-2-ol', 'DTXCID1025304', 'Despropranolo [DCIT]', 'Despropranolo', '(R)-1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol', '(2R)-1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol', '(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol', '13071-11-9', 'MLS001333595', '2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (R)-', 'Dexpropranolol [INN:BAN]', '(R)-Propranolol (hydrochloride)', 'Dexpropranololum [INN-Latin]', 'CAS-5051-22-9', '(R)-(+)-Propanolol hydrochloride', 'SMR000875288', 'EINECS 225-749-2', 'UNII-PG6KY07UD7', 'propranolol-(R)', 'RNP', 'd-(+)-Propranolol', '(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride', 'Tocris-0624', 'Tocris-0835', '(+)-(r)-propranolol', 'Prestwick0_001075', 'Prestwick1_001075', 'Prestwick2_001075', 'Lopac-P-0884', 'Lopac-P-8688', 'CAS-318-98-9', 'DEXPROPRANOLOL [INN]', 'SCHEMBL25255', 'cid_66366', 'BIDD:GT0130', 'SPBio_002995', '(+)-Propranolol hydrochloride; (R)-(+)-Propranolol hydrochloride', 'CHEMBL275742', 'GTPL7596', 'BDBM60973', 'Tox21_110435', 'MFCD00066275', 'PDSP1_000775', 'PDSP1_001089', 'PDSP2_000763', 'PDSP2_001073', 'AKOS025212355', 'Tox21_110435_1', 'CAS-839971', 'DB03322', 'NCGC00015798-01', 'NCGC00015798-02', 'NCGC00015798-03', 'NCGC00015798-11', 'NCGC00016429-01', 'NCGC00016429-02', 'NCGC00016429-03', 'NCGC00016429-04', 'NCGC00016429-06', 'NCGC00024690-01', 'NCGC00024814-01', 'NCGC00024814-02', 'CAS-13071-11-9', 'AB00514691', 'NS00081002', 'BRD-K92830582-003-04-8', 'Q27088458', '(+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol', '1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol, (R)-', '(2R)-1-(isopropylamino)-3-(1-naphthoxy)propan-2-ol;hydrochloride', '(2R)-1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol;hydrochloride', 'DEXPROPRANOLOL', '(R)-Propranolol (hydrochloride)', '13071-11-9']	259.157229	1.6866699999999994	positive	mcedrug	pluskal_fda_drugs_5005_G15_id
KBZALDXXIMXRBJ-UHFFFAOYSA-N	KBZALDXXIMXRBJ	C[n+]1c2ccccc2nc2ccccc21	C[n+]1c2ccccc2nc2ccccc21	5-methylphenazin-5-ium	['5-methylphenazin-5-ium', 'Phenazine (methosulfate)', '5-methylphenazine', '5-methylphenazinium', 'SCHEMBL232685', 'DTXSID90861849', 'AKOS015997039', 'Phenazine (methylsulfate)', '299-11-6', '5-methylphenazin-5-ium', 'Phenazine (methylsulfate)', '299-11-6']	195.091675	1.35566	positive	mcedrug	pluskal_fda_drugs_5005_G15_id
NFEZZTICAUWDHU-RDTXWAMCSA-N	NFEZZTICAUWDHU	C=C1CCN(C(C)C(O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1	C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1	EFINACONAZOLE	['EFINACONAZOLE', '164650-44-6', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', 'KP-103', 'JUBLIA', 'Clenafin', 'KP103', 'efinaconazol', 'efinaconazolum', 'IDP-108', 'UNII-J82SB7FXWB', 'J82SB7FXWB', 'CHEBI:82718', 'HSDB 8341', 'DTXSID40167787', '(2R,3R)-2-(2,4-Difluorofenil)-3-(4-metilenopiperidin-1-il)-1-(1H-1,2,4-triazin-1-il)butan-2-ol', '164905-19-5', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol', 'C18H22F2N4O', '(2R,3R)-2-(2,4-Difluorophenyl)-3-(4-methylene-1-piperidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol', '1-Piperidineethanol, alpha-(2,4-difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1- ylmethyl)-, (alphaR,betaR)-', '1-Piperidineethanol, alpha-(2,4-difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaR)-', 'Efinaconazole [INN]', 'Kp 103', 'Efinaconazole [USAN:INN]', 'MFCD00936406', 'Clenafin (TN)', 'Jublia (TN)', 'Efinaconazole(KP-103)', 'Efinaconazole; KP-103', 'EFINACONAZOLE [MI]', 'EFINACONAZOLE [JAN]', 'EFINACONAZOLE [USAN]', 'EFINACONAZOLE [VANDF]', 'SCHEMBL300738', 'EFINACONAZOLE [WHO-DD]', 'CHEMBL2103877', 'DTXCID3090278', 'Efinaconazole (JAN/USAN/INN)', 'D01AC19', 'NFEZZTICAUWDHU-RDTXWAMCSA-N', 'EFINACONAZOLE [ORANGE BOOK]', 'BCP11665', 'EX-A2643', 's5025', 'AKOS027323571', 'CCG-268012', 'CS-3500', 'DB09040', 'NCGC00390702-01', 'NCGC00390702-02', 'NCGC00390702-03', '(2r,3r)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol', 'AC-30630', 'AS-30126', 'HY-15660', 'NS00068121', 'A12128', 'D10021', 'EN300-7393023', 'A854585', 'Q21011225', '(2R, 3R)-2-(2,4-Difluorophenyl)-3-(4-methylenepiperidyl)-1-(1,2,4-triazolyl)butan-2-ol', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylene-1-piperidyl)-1-(1,2,4-triazol-1-yl)butan-2-ol', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidine-1-yl)-1-(1H-1,2,4-triazole-1-yl)butane-2-ol', '(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidino)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', '(alphaR,betaR)-alpha-(2,4-Difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol', '1-PIPERIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-.BETA.-METHYL-4-METHYLENE-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (R-(R*,R*))-', '1-PIPERIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-.BETA.-METHYL-4-METHYLENE-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-,(.ALPHA.R,.BETA.R)-', '1-PIPERIDINEETHANOL, alpha-(2,4-DIFLUOROPHENYL)-beta-METHYL-4-METHYLENE-alpha-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (R-(R*,R*))-', '1-PIPERIDINEETHANOL, alpha-(2,4-DIFLUOROPHENYL)-beta-METHYL-4-METHYLENE-alpha-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-,(alphaR,betaR)-', 'EFINACONAZOLE', 'Efinaconazole', '164650-44-6']	348.176168	2.429890000000001	positive	mcedrug	pluskal_fda_drugs_5005_G15_id
FHCUMDQMBHQXKK-CDIODLITSA-N	FHCUMDQMBHQXKK	COCC1CC(c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc(C5CCC(C)N5C(=O)C(NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)C(NC(=O)OC)c2ccccc2)C1	COC[C@H]1C[C@@H](c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1	Velpatasvir	"['Velpatasvir', '1377049-84-7', 'GS-5816', 'GS5816', 'Velpatasvir(GS5816)', 'KCU0C7RS7Z', 'GS 5816', ""methyl ((R)-2-((2S,4S)-2-(5-(2-((2S,5S)-1-((methoxycarbonyl)-L-valyl)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl)carbamate"", 'UNII-KCU0C7RS7Z', 'Velpatasvir [USAN:INN]', ""Methyl [(2S)-1-[(2S,5S)-2-[9-[2-[(2S,4S)-1-[(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate"", ""methyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate"", 'Velpatasvir [INN]', 'VELPATASVIR [MI]', 'VELPATASVIR [JAN]', 'Velpatasvir; GS-5816', 'VELPATASVIR [USAN]', 'VELPATASVIR [WHO-DD]', 'Velpatasvir (JAN/USAN/INN)', 'SCHEMBL8756902', 'CHEMBL3545062', 'SCHEMBL19236068', 'GTPL11269', 'AMY4211', 'DTXSID70722565', 'VELPATASVIR [ORANGE BOOK]', 'CHEBI:133009', 'FHCUMDQMBHQXKK-CDIODLITSA-N', 'C49H54N8O8', 'Epclusa (sofosbuvir + velpatasvir)', 'VOSEVI COMPONENT VELPATASVIR', 'BCP13813', 'EPCLUSA COMPONENT VELPATASVIR', 'EX-A2320', 'BDBM50521720', 'MFCD28411371', 's3724', 'AKOS030525362', 'VELPATASVIR COMPONENT OF VOSEVI', 'CCG-270553', 'CS-5977', 'DB11613', 'VELPATASVIR COMPONENT OF EPCLUSA', 'NCGC00522503-01', 'NCGC00522503-02', 'AC-28744', 'AS-35237', 'HY-12530', 'FT-0700879', 'NS00073601', 'D10806', 'GS-5816;GS5816;GS 5816', 'Vosevi (sofosbuvir + velpatasvir + voxilaprevi)', 'A886410', 'EN300-21607042', 'Q25018296', 'Z3064248323', ""methyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-yl}-1,11-dihydro[2]benzopyrano[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate"", 'methyl N-[(1R)-2-[(2S,4S)-2-(4-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]henicosa-1,3(11),4(8),5,9,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', 'methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1,3,6,8,10,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', 'methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', 'methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.0?,?.01?,1?]henicosa-1,3,6,8,10,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', 'Methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxy', 'Methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate', ""methyl{(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate"", 'Velpatasvir', 'Velpatasvir', '1377049-84-7']"	882.406461	5.4333700000000045	both	mcedrug	pluskal_fda_drugs_5005_G15_id
KXGVEGMKQFWNSR-LLQZFEROSA-N	KXGVEGMKQFWNSR	CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	DEOXYCHOLIC ACID	['DEOXYCHOLIC ACID', '83-44-3', 'deoxycholate', 'Desoxycholic acid', 'Cholerebic', 'Cholorebic', 'Choleic acid', 'Degalol', 'Deoxycholatic acid', 'Droxolan', 'Pyrochol', 'Septochol', 'Desoxycholsaeure', '7alpha-Deoxycholic acid', '3alpha,12alpha-Dihydroxy-5beta-cholanic acid', 'Cholic acid, deoxy-', 'Dihydroxycholanoic acid', '7-Deoxycholic acid', 'ATX-101', 'Deoxy cholic acid', '3,12-Dihydroxycholanic acid', '(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid', 'Kybella', '5-beta-Deoxycholic acid', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid', 'Desoxycholic acid [NF]', 'Desoxycholsaeure [German]', 'NSC 8797', 'NSC-8797', 'UNII-005990WHZZ', 'CCRIS 1627', 'DWJ211', 'HSDB 293', 'CHEBI:28834', 'DWJ-211', 'NSC8797', '005990WHZZ', 'EINECS 201-478-5', 'ATX-101 (DEOXYCHOLIC ACID)', 'MFCD00003673', '(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '7.alpha.-Deoxycholic acid', '3-alpha,12-alpha-Dihydroxy-5-beta-cholanoic acid', '3-alpha,12-alpha-Dihydroxycholansaeure', 'BRN 3219882', '5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-', '3.alpha.,12.alpha.-Dihydroxycholanic acid', 'Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta,12alpha)-', 'DTXSID0042662', '3,12-Dihydroxycholan-24-oic acid, (3alpha,5beta,12alpha)-', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-', '3-alpha,12-alpha-Dihydroxycholansaeure [German]', '17-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol', '4-10-00-01608 (Beilstein Handbook Reference)', 'l7-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol', '3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid', '5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)-', 'Desoxycholsaure', 'DEOXYCHOLIC ACID (II)', 'DEOXYCHOLIC ACID [II]', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanic acid', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanoic acid', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid', 'DEOXYCHOLIC ACID (USP-RS)', 'DEOXYCHOLIC ACID [USP-RS]', '17.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3.alpha.,12.alpha.-diol', 'DEOXYCHOLIC ACID (EP IMPURITY)', 'DEOXYCHOLIC ACID [EP IMPURITY]', 'DEOXYCHOLIC ACID (USP MONOGRAPH)', 'DEOXYCHOLIC ACID [USP MONOGRAPH]', 'ATX 101', 'DXC', 'SMR000112166', 'URSODEOXYCHOLIC ACID IMPURITY E (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY E [EP IMPURITY]', 'Cholanoic Acid;Desoxycholic acid', 'Deoxycholatate', 'de-oxycholate', 'deoxy-Cholate', 'Deoxycholic acid [USAN:INN]', 'deoxycholic-acid', 'ATX101', '5b-Deoxycholate', '3alpha', '7-Deoxycholate', '3alpha,12alpha-Dihydroxycholanic acid', 'acido desoxicolico', 'Deoxycholic Acidc', 'deoxy-Cholic acid', 'acide desoxycholique', 'acidum deoxycholicum', '(4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta(a)phenanthren-17-yl)Pentanoic Acid', 'Kybella (TN)', '5b-Deoxycholic acid', '7-Desoxycholic acid', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-', '1e3v', 'Deoxycholic acid [INN]', 'Spectrum5_002007', 'bmse000833', 'SCHEMBL4300', 'Deoxycholic acid (NF/INN)', 'BIDD:PXR0198', 'GTPL610', 'MLS001066423', 'MLS001306460', 'DEOXYCHOLIC ACID [MI]', 'CHEMBL406393', 'DEOXYCHOLIC ACID [HSDB]', 'DEOXYCHOLIC ACID [INCI]', 'DEOXYCHOLIC ACID [USAN]', 'DESOXYCHOLIC ACID [FCC]', '5b-Cholanic acid-3a,12a-diol', 'DTXCID8022662', 'D11AX24', 'DESOXYCHOLIC ACID [VANDF]', 'DEOXYCHOLIC ACID [WHO-DD]', 'HMS2270H22', 'HY-N0593', 'Deoxycholic acid, >=98% (HPLC)', 'BDBM50375599', 'Deoxycholic acid, >=99.0% (T)', 'LMST04010040', 's4689', 'AKOS005622617', 'DEOXYCHOLIC ACID [ORANGE BOOK]', 'CCG-268565', 'CS-7613', 'DB03619', 'AS-13233', 'BP-13275', 'NCI60_041946', '3-.alpha.,12-.alpha.-Dihydroxycholansaeure', 'Deoxycholic acid, BioXtra, >=98% (HPLC)', 'NS00014820', '3alpha,12alpha-Dihydroxy-5beta-cholanoic acid', 'C04483', 'D10781', 'D85117', 'EN300-108204', 'Q425680', 'SR-01000765601', '5.beta.-Cholan-24-oic acid,12.alpha.-dihydroxy-', 'SR-01000765601-2', '3I+/-,12I+/--Dihydroxy-5I(2)-cholansA currencyure', '(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-oic Acid', 'Z1416203075', 'Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta, 12alpha)-', '5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy-', '3,12-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,12.alpha.)- #', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid (Deoxycholic Acid)', 'Cholan-24-oic acid,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-', 'Deoxycholic acid, 500 mug/mL in methanol, certified reference material', '(3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid', '17-BETA-(1-METHYL-3-CARBOXYPROPYL)-ETIOCHOLANE-3-ALPHA, 12-ALPHA-DIOL', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3-.alpha., 5-.beta.,12-.alpha.)-', 'Deoxycholic Acid (Desoxycholic Acid), United States Pharmacopeia (USP) Reference Standard', 'l7-.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3-.alpha.,12-.alpha.-diol', '(4R)-4-((3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', 'Deoxycholic acid sodium salt', '302-95-4', 'DEOXYCHOLIC ACID', 'Deoxycholic acid sodium salt', '302-95-4']	392.29266	4.477900000000005	negative	mcedrug	pluskal_fda_drugs_5005_G15_id
AQOXEJNYXXLRQQ-UHFFFAOYSA-N	AQOXEJNYXXLRQQ	CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1	CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1	Caloxetic acid	['Caloxetic acid', '135306-78-4', '2-[[2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid', 'UNII-PZ0O26OD9U', 'Caloxetsaure', 'PZ0O26OD9U', 'SCHEMBL92689', 'CHEMBL2110606', 'DTXSID30869844', 'Trihydrogen (N-((2S)-2-(bis(carboxymethyl)amino)-3-(p-ethoxyphenyl)-propyl)-N-(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-)calciate(3-).', 'NS00014337', 'Trihydrogen (N-((2S)-2-(bis(carboxymethyl)amino)-3-(p-ethoxyphenyl)propyl)-N-(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-))calciate(3-)', 'N-{2-[Bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl}-N-{2-[bis(carboxymethyl)amino]ethyl}glycine', 'Gadoxetate Disodium', '135326-22-6', 'Gadolinium Ethoxybenzyl Dtpa', 'Gd-(S)-EOB-DTPA', 'Gadoxetate (Disodium)', 'Eovist', 'Gadoxetate Disodium [USAN]', 'Eovist injection', 'Gadolinium EOB DTPA', 'Gadoxetic acid disodium', 'UNII-HOY74VZE0M', 'GadoxetateDisodium', 'HSDB 8233', 'Bay 86-4873', 'DTXSID001027879', 'BCP09445', 'HY-16219', 'CS-0006192', 'Gadolinate(2-), (N-(2-(bis((carboxy-kappaO)methyl)amino-kappaN)-3-(4-ethoxyphenyl)propyl)-N-(2-(bis((carboxy-kappaO)methyl)amino-kappaN)ethyl)glycinato(5-)-kappaN,kappaO)-, disodium, (SA-8-11252634-(S))-', 'Caloxetic acid', 'Gadoxetate (Disodium)', '135326-22-6']	527.211509	-1.191719999999993	missing	mcedrug	pluskal_fda_drugs_5005_G15_id
GYHCTFXIZSNGJT-UHFFFAOYSA-N	GYHCTFXIZSNGJT	Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1	Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1	Tolvaptan	"['Tolvaptan', '150683-30-0', 'Samsca', 'OPC-41061', 'OPC 41061', 'jinarc', 'N-(4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide', 'N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide', '(R)-(+)-Tolvaptan', 'UNII-21G72T1950', 'JYNARQUE', 'DTXSID3048780', 'HSDB 8196', 'OPC-41061(TOLVAPTAN)', 'Tolvaptan (OPC-41061)', 'CHEMBL344159', '7-Chloro-5-hydroxy-1-(2-methyl-4-(2-methylbenzoylamino)benzoyl)2,3,4,5-tetrahydro-1H-1-benzazepine', '21G72T1950', 'DTXCID9028706', 'CHEBI:32246', 'Benzamide, N-(4-((7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methyl-', 'NCGC00183001-01', '(S)-(-)-Tolvaptan', 'TOLVAPTAN (MART.)', 'TOLVAPTAN [MART.]', 'benzazepine derivative, 32', 'tolvaptanum', 'Tolvaptan [USAN:INN:BAN]', 'MFCD09838782', 'Tolvaptan [INN]', 'Tolvaptan- Bio-X', 'Benzamide, N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methyl-', 'N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide', 'N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide', 'TOLVAPTAN [JAN]', 'TOLVAPTAN [MI]', 'TOLVAPTAN [USAN]', 'TOLVAPTAN [VANDF]', 'TOLVAPTAN [WHO-DD]', 'TOLVAPTAN [EMA EPAR]', 'SCHEMBL242421', 'GTPL2226', 'TOLVAPTAN [ORANGE BOOK]', 'BDBM35723', 'C03XA01', 'GYHCTFXIZSNGJT-UHFFFAOYSA-N', 'HMS3604L08', 'HMS3656K20', 'HMS3744A09', '(R)-N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide', 'N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide', 'Tox21_113256', 'PDSP1_001738', 'PDSP2_001721', 's2593', 'AKOS015994735', 'Tolvaptan, >=98% (HPLC), powder', 'CCG-269223', 'CS-0572', 'KS-1315', 'AC-22748', 'BT164486', 'HY-17000', 'N-(4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]-azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide', 'AM20090726', 'CAS-150683-30-0', 'FT-0675287', 'FT-0675288', 'SW219182-1', 'EN300-123019', 'AB01565822_02', 'A809063', 'L001628', 'Q426132', 'SR-01000942265', 'SR-01000942265-1', 'Z1546610480', 'H-D-PHE-PRO-ARG-5-AMIDO-ISOPHTHALICACID-DIMETHYLESTERACETATESALT', ""(+-)-4'-((7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl) carbonyl)-o-tolu-m-toluidide"", ""(+-)-4'-((7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-o-tolu-m-toluidide"", ""(+/-)-4'-((7-CHLORO-2,3,4,5-TETRAHYDRO-5-HYDROXY-1H-1-BENZAZEPIN-1-YL) CARBONYL)-O-TOLU-M-TOLUIDIDE"", '5-hydroxy-7-chloro-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1h-benzazepine', '7-chloro-5-hydroxy-1-[2-methyl-4-(2-methyl benzoyl amino) benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine', '7-chloro-5-hydroxy-1-[2-methyl-4-(2-methylbenzoylamino) benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine', '7-chloro-5-hydroxy-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine', 'N-(4-(((5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methylbenzamide', 'N-(4-((7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methyl-', 'N-[4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-3-methyl-phenyl]-2-methyl-benzamide', 'N-[4-(7-chloro-5-hydroxy2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide', 'N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methyl-benzamide; 1H-1-Benzazepine, benzamide deriv.; 1-[4-(2-Methylbenzoylamino)-2-methylbenzoyl]-7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-ol; OPC 41061; Samsca; Tolvaptan', 'Tolvaptan', 'Tolvaptan', '150683-30-0']"	448.15537	4.648370000000004	both	mcedrug	pluskal_fda_drugs_5005_G15_id
GJQPMPFPNINLKP-UHFFFAOYSA-N	GJQPMPFPNINLKP	NS(=O)(=O)c1cc(S(N)(=O)=O)c(Cl)c(Cl)c1	NS(=O)(=O)c1cc(S(N)(=O)=O)c(Cl)c(Cl)c1	dichlorphenamide	['dichlorphenamide', 'Diclofenamide', '120-97-8', '4,5-dichlorobenzene-1,3-disulfonamide', 'Dichlofenamide', 'Dichlorophenamide', 'Daranide', 'Antidrasi', 'Dichlorphenamid', 'Glaucol', 'Oratrol', '1,3-Benzenedisulfonamide, 4,5-dichloro-', 'Diclofenamid', 'Glauconide', 'Barastonin', 'Diclofenamida', 'Diclofenamidum', 'Glajust', 'Glaumid', 'Glafco', '4,5-Dichloro-m-benzenedisulfonamide', '1,3-Disulfamyl-4,5-dichlorobenzene', '1,3-Disulfamoyl-4,5-dichlorobenzene', '4,5-Dichloro-1,3-disulfamoylbenzene', 'Dasanide', 'Keveyis', '3,4-Dichloro-5-sulfamylbenzenesulfonamide', 'Diclofenamidum [INN-Latin]', 'Diclofenamida [INN-Spanish]', '4,5-Dichloro-1,3-benzenedisulfonamide', 'CB 8000', 'Dichlorphenamide (USP)', 'm-Benzenedisulfonamide, 4,5-dichloro-', 'HSDB 3267', 'UNII-VVJ6673MHY', 'EINECS 204-440-6', 'VVJ6673MHY', 'BRN 2703329', 'Diclofenamide [INN]', 'Dichlorphenamide (Diclofenamide)', 'DTXSID1022922', 'CHEBI:101085', 'Dichlorphenamide [USP]', 'CHEMBL17', '4,5-Dichloro-benzene-1,3-disulfonic acid diamide', 'DTXCID402922', 'NCGC00016371-01', 'CAS-120-97-8', 'Diclofenamidum (INN-Latin)', 'Diclofenamida (INN-Spanish)', 'DICLOFENAMIDE (MART.)', 'DICLOFENAMIDE [MART.]', 'DICHLORPHENAMIDE (USP-RS)', 'DICHLORPHENAMIDE [USP-RS]', 'DICHLORPHENAMIDE (USP IMPURITY)', 'DICHLORPHENAMIDE [USP IMPURITY]', 'DICHLORPHENAMIDE (USP MONOGRAPH)', 'DICHLORPHENAMIDE [USP MONOGRAPH]', 'Daranide (TN)', 'Dichlorophenamide (DCP)', 'Diclorfenamida', 'Diclorfenammide', 'sulfonamide 4', '2pou', '4,5-Dichloro-m-benzendisulfonamide', 'Keveyis (TN)', 'Prestwick_1071', 'DARAMIDE', 'DICHLOFENAMID', 'Dichlorophenamide, DCP', 'Prestwick0_000809', 'Prestwick1_000809', 'Prestwick2_000809', 'Prestwick3_000809', 'Diclofenamide (JAN/INN)', 'DICLOFENAMIDE [JAN]', 'BSPBio_000677', 'DICHLORPHENAMIDE [MI]', 'MLS002154010', 'SCHEMBL112376', 'SPBio_002598', 'DICHLORPHENAMIDE [HSDB]', 'DICLOFENAMIDE [WHO-DD]', 'BPBio1_000745', 'GTPL6807', 'BDBM10883', 'AMY7513', 'S01EC02', 'HMS1570B19', 'HMS2097B19', 'HMS2236I07', 'HMS3373G04', 'HMS3655H06', 'HMS3714B19', 'HMS3745K19', 'BCP22591', 'EX-A1311', 'HY-B0397', 'Tox21_110401', 'CB8000', 'MFCD00148948', 's2177', '4,5-dichlorobenzene1,3-disulfonamide', 'DICHLORPHENAMIDE [ORANGE BOOK]', 'AKOS015899860', 'CCG-220809', 'DB01144', '4,5-Dicholorobenzene-1,3-disulfonamide', 'NCGC00016371-02', 'NCGC00016371-04', 'NCGC00016371-05', 'NCGC00016371-06', 'NCGC00016371-08', 'AC-25007', 'AS-63955', 'I7A', 'SMR001233338', '4,5-Dichloro-1,3-benzenedisulfonamide #', 'DICHLORPHENAMIDE, SECONDARY STANDARD', 'FT-0648264', 'NS00004452', 'SW197138-3', 'A21072', 'C07459', 'D00518', 'EN300-761460', 'F90397', 'SR-01000841825', 'Q3706987', 'SR-01000841825-2', 'W-108466', 'BRD-K71499074-001-03-8', 'Z2037279821', 'Dichlorphenamide, United States Pharmacopeia (USP) Reference Standard', 'Diclofenamide; Dichlofenamide; Daranide; 4,5-dichlorobenzene-1,3-disulfonamide', 'dichlorphenamide', 'Dichlorphenamide', '120-97-8']	303.914604	0.0721800000000009	negative	mcedrug	pluskal_fda_drugs_5005_G15_id
VEBVPUXQAPLADL-POYOOMFHSA-N	VEBVPUXQAPLADL	CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C	CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	ingenol	['ingenol', '30220-46-3', '(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one', '(+)-Ingenol', 'IC77UZI9G8', 'CHEBI:5922', '(-)-Ingenol', '(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one', 'UNII-IC77UZI9G8', 'INGENOL [MI]', 'INGENOL [WHO-DD]', 'INGENOL, (+)-', 'SCHEMBL317087', 'CHEMBL2165402', 'SCHEMBL17691258', 'BCBcMAP01_000158', 's9101', 'CCG-268016', 'SMP1_000044', 'AS-75318', 'I1112', 'NS00093855', 'C09112', 'J-017834', 'Q27106930', '(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.0(1),?.0(1)?,(1)(2)]pentadeca-2,7-dien-15-one', '1aalpha,2alpha,5beta,5abeta,6beta,beta,9 alpha, 10,10aalpha-Octahydro-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1H-2,8aalpha-methano cyclopenta(a)cyclopropa(e)cyclodecen-11-one', '1H-2,8A-METHANOCYCLOPENTA(A)CYCLOPROPA(E)CYCLODECEN-11-ONE, 1A,2,5,5A,6,9,10,10A-OCTAHYDRO-5,5A,6-TRIHYDROXY-4-(HYDROXYMETHYL)-1,1,7,9-TETRAMETHYL-, (1AR,2S,5R,5AR,6S,8AS,9R,10AR)-', '1H-2,8A-METHANOCYCLOPENTA(A)CYCLOPROPA(E)CYCLODECEN-11-ONE, 1A,2,5,5A,6,9,10,10A-OCTAHYDRO-5,5A,6-TRIHYDROXY-4-(HYDROXYMETHYL)-1,1,7,9-TETRAMETHYL-, (1AR-(1A.ALPHA.,2.BETA.,5.BETA.,5A.BETA.,6.BETA.,8A.ALPHA.,9.ALPHA.,10A.ALPHA.))-', 'ingenol', 'Ingenol', '30220-46-3']	348.193674	0.8151999999999993	both	mcedrug	pluskal_fda_drugs_5005_G16_id
SQUNAWUMZGQQJD-UHFFFAOYSA-N	SQUNAWUMZGQQJD	CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1	CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1	eperisone	"['eperisone', '64840-90-0', '1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one', 'Eperisone [INN]', ""4'-Ethyl-2-methyl-3-piperidinopropiophenone"", '1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one', '1-(4-Ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone', 'CHEBI:77070', 'Eperisone (INN)', '2M2P0551D3', '(+-)-Eperisone', 'Eperisonum', 'C17H25NO', 'Eperisona', 'Eperisonum [INN-Latin]', 'Eperisona [INN-Spanish]', 'NCGC00167973-01', 'BRN 1246496', 'UNII-2M2P0551D3', 'EPERISONE [JAN]', 'EPERISONE [MI]', 'EPERISONE [WHO-DD]', 'SCHEMBL194769', 'CHEMBL1902981', 'DTXSID5040671', '1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-', 'AKOS015960753', 'DB08992', 'AC-12144', 'HY-128891', 'CS-0101898', 'FT-0630750', 'D07898', 'Q426401', 'BRD-A04252265-001-01-8', '(2RS)-1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one', 'Eperisone hydrochloride', '56839-43-1', 'Eperisone HCl', 'Myonal', 'Mional', 'EMPP', 'E-646', '1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone hydrochloride', '1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one hydrochloride', 'Eperisone hydrochloride [JAN]', ""4'-Ethyl-2-methyl-3-piperidinopropiophenone hydrochloride"", 'U38O8U7P6X', 'DTXSID8047844', '1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride', 'DTXCID8027822', 'Eperisone, HCl', 'CAS-56839-43-1', ""(4'-ethyl-2-methyl-3-piperidino)propiophenone"", 'UNII-U38O8U7P6X', 'E 0646', 'Epenard (TN)', '1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride', 'Eperisonehydrochloride', 'DW-1030', 'SCHEMBL218337', 'CHEMBL2360601', 'Eperisone hydrochloride (JP17)', 'CHEBI:31540', 'GTAXGNCCEYZRII-UHFFFAOYSA-N', 'BCP11969', 'HY-B1901', ""Propiophenone, 4'-ethyl-2-methyl-3-piperidino-, hydrochloride"", 'EPERISONE HYDROCHLORIDE [MI]', 'Tox21_112599', 'MFCD00941459', 'AKOS015843965', 'Tox21_112599_1', 'CCG-267425', 'EPERISONE HYDROCHLORIDE [MART.]', 'KS-5241', 'EPERISONE HYDROCHLORIDE [WHO-DD]', 'NCGC00167973-02', 'AC-15896', 'CS-0013960', 'E2000', 'S4877', 'D01671', 'D95097', 'E-2000', 'A831198', 'Q27889924', '1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-onehydrochloride', '1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one hydrochloride;Eperisone HCl', 'Eperisone (hydrochloride)', 'eperisone', 'Eperisone (hydrochloride)', '56839-43-1']"	259.193614	3.4442800000000027	positive	mcedrug	pluskal_fda_drugs_5005_G16_id
IAIWVQXQOWNYOU-FPYGCLRLSA-N	IAIWVQXQOWNYOU	NC(=O)NN=Cc1ccc([N+](=O)[O-])o1	NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1	nitrofurazone	['nitrofurazone', '59-87-0', 'Nitrofural', 'Furacilin', 'Furacin', 'Furacillin', 'Actin-N', 'Aldomycin', 'Furaldon', 'Nifuzon', '5-Nitro-2-furaldehyde semicarbazone', 'Furacinetten', 'Nitrofurazan', 'Chemofuran', 'Furacine', 'Furacoccid', 'Furaplast', 'Furazone', 'Mastofuran', 'Monafuracin', 'Nitrozone', 'Otofuran', 'Alfucin', 'Amifur', 'Furesol', 'Mammex', 'Nefco', 'Furazol W', 'Babrocid', 'Becafurazone', 'Biofuracina', 'Biofurea', 'Cocafurin', 'Coxistat', 'Dermofural', 'Flavazone', 'Furacort', 'Furacycline', 'Furalone', 'Furametral', 'Furaseptyl', 'Furaziline', 'Furazina', 'Fuvacillin', 'Hemofuran', 'Ibiofural', 'Monofuracin', 'Sanfuran', 'Vabrocid', 'Vadrocid', 'Yatrocin', '5-Nitrofurfural semicarbazone', 'Chixin', 'Fedacin', 'Furosem', 'Nifurid', 'Furan-Ofteno', 'Spray-Dermis', 'Spray-Foral', 'Furacin-Hc', 'Furatsilin', 'Monafuracis', 'Nitrofurol', 'Dynazone', 'Eldezol', 'Fracine', 'Furaderm', 'Furagent', 'Furaskin', 'Furazin', 'Furazyme', 'Nifucin', 'Otofural', 'Eldezol F-6', '5-Nitrofurazone', 'Furacin-E', '(5-Nitro-2-furfurylidenamino)urea', 'Nitrofuralum', 'Furacilinum', 'Nitrofurane', '5-Nitrofuraldehyde semicarbazide', 'Nitrofuraldehyde semicarbazone', 'NSC-2100', 'NF-7', 'Usaf ea-4', 'Rivafurazon', 'Furalcyn', 'Fura-septin', 'Veterinary nitrofurazone', '1-(5-Nitro-2-furfurylidene)semicarbazide', 'Nitrofuran (bactericide)', '6-Nitrofuraldehyde semicarbazide', '112574-44-4', 'Nitrofural [INN]', '5-Nitro-2-furfural semicarbazone', '5-Nitrofuran-2-aldehyde semicarbazone', '5-Nitro-2-furfuraldehyde semicarbazone', 'NCI-C56064', 'Nfz mix', '5-Nitro-2-furancarboxaldehyde semicarbazone', 'NSC-1602', 'NFZ', 'Semikarbazon 5-nitrofurfuralu', 'Hydrazinecarboxamide, 2-[(5-nitro-2-furanyl)methylene]-', 'U-6421', 'X8XI70B5Z6', '2-Furaldehyde, 5-nitro-, semicarbazone', '5-nitrofuran-2-carbaldehyde semicarbazone', '(5-Nitro-2-furfurylideneamino)urea', 'MFCD00003225', 'NFS', '2-[(5-Nitro-2-furanyl)methylene]-hydrazinecarboxamide', 'Nitrofurazone-13c,15n3', 'DTXSID5020944', 'CHEBI:44368', '2-Furancarboxaldehyde, 5-nitro-, semicarbazone', 'DTXCID30809629', 'NSC1602', 'NSC2100', 'component of Furea', '[(E)-[(5-nitrofuran-2-yl)methylidene]amino]urea', 'Nitrofural (INN)', '2-[(5-nitro-2-furyl)methylene]hydrazinecarboxamide', 'component of Furadex', '2-((5-Nitrofuran-2-yl)methylene)hydrazinecarboxamide', '2-[(5-Nitro-2-furanyl)methylene]hydrazinecarboxamide', 'component of Furacort', 'Hydrazinecarboxamide, 2-((5-nitro-2-furanyl)methylene)-', 'NCGC00090686-04', 'NCGC00090686-07', 'Nitrofurazonum', 'Hydrazinecarboxamide, 2-[(5-nitro-2-furanyl)methylene]-, (2E)-', 'NITROFURAL (IARC)', 'NITROFURAL [IARC]', 'NITROFURAZONE (MART.)', 'NITROFURAZONE [MART.]', 'NITROFURAZONE (USP-RS)', 'NITROFURAZONE [USP-RS]', '(E)-2-((5-nitrofuran-2-yl)methylene)hydrazinecarboxamide', '2-((5-Nitro-2-furanyl)methylene)hydrazinecarboxamide', 'Nitrofural;NFZ', 'WLN: T5OJ BNW E1UNMVZ', 'dyanazone', 'NITROFURAL (EP MONOGRAPH)', 'NITROFURAL [EP MONOGRAPH]', 'Dymazone', 'Acutol', 'HYDRAZINECARBOXAMIDE, 2-((5-NITRO-2-FURANYL)METHYLENE)', '2-Furancarboxaldehyde, semicarbazone', 'NITROFURAZONE (USP MONOGRAPH)', 'NITROFURAZONE [USP MONOGRAPH]', 'Rivopon-5', '1217220-85-3', '1958113-24-0', 'SR-05000002027', '2-((5-nitro-2-furyl)methylene)hydrazinecarboxamide', 'Nitrofuralum [INN-Latin]', 'UNII-X8XI70B5Z6', 'CCRIS 1195', 'Fura Ointment', 'Nitrofurazone [USP:INN:BAN]', 'Fura-Zone', 'HSDB 3136', 'NFZ Puffer', 'CAS-59-87-0', 'NSC 1602', 'NSC 2100', 'Prestwick_806', 'EINECS 200-443-1', 'Furacin (TN)', 'NFZ Wound Dressing', 'Vetone Nitrofurazone', '2((5-Nitro-2-furanyl)methylene)hydrazinecarboxamide', 'Nitrofurazone (USP)', 'Nitrofurazone Dressing', 'Nitrofurazone Ointment', 'Semikarbazon 5-nitrofurfuralu [Polish]', 'BRN 0086403', 'AI3-17333', '[(E)-(5-nitro-2-furyl)methyleneamino]urea', 'Prestwick2_000492', 'Prestwick3_000492', 'Spectrum5_001160', 'API FURAN-2', 'Nitrofurazone (Nitrofural)', 'NITROFURAZONE [MI]', 'CHEMBL869', '[(E)-(5-nitrofuran-2-yl)methylideneamino]urea', 'Nitrofurazone Soluble Powder', 'NITROFURAL [WHO-DD]', 'NITROFURAZONE [HSDB]', 'NITROFURAZONE [INCI]', 'Fura-Septin Soluble Dressing', 'SCHEMBL25416', 'SCHEMBL25417', 'BSPBio_000383', 'BSPBio_002075', 'NITROFURAZONE [VANDF]', 'MLS002153843', 'Nitrofurazone Soluble Dressing', 'SPECTRUM1500434', 'BPBio1_000423', 'component of Furea (Salt/Mix)', 'component of Furadex (Salt/Mix)', 'HMS502G20', 'IAIWVQXQOWNYOU-FPYGCLRLSA-N', '(E)-2-((5-nitrofuran-2-yl)methylene)hydrazine-1-carboxamide', 'HMS1569D05', 'HMS1920B04', 'HMS2091J04', 'HMS2096D05', 'HMS3713D05', 'NITROFURAZONE [GREEN BOOK]', 'Pharmakon1600-01500434', 'NITROFURAZONE [ORANGE BOOK]', 'HY-B0226', 'Tox21_110997', 'Tox21_202988', 'Tox21_400035', 'BDBM50420350', 'CCG-39642', 'NSC757244', 's1644', '1-(5-Nitrofurfurylidene)semicarbazide', '5-Nitro-2-furaldehyde, semicarbazone', '5-Nitro-2-furfurylidene semicarbazone', 'AKOS000304771', 'Tox21_110997_1', 'DB00336', 'NSC-757244', '2-furaldehyde, 5-nitro-, semicarbazole', 'IDI1_000778', 'NCGC00090686-01', 'NCGC00090686-02', 'NCGC00090686-03', 'NCGC00090686-05', 'NCGC00090686-06', 'NCGC00090686-08', 'NCGC00090686-11', 'NCGC00260533-01', 'AC-10331', 'BS-42205', 'Semioxamazide, 1-(5-nitrofurfurylidene)-', 'SMR000059012', 'SBI-0051458.P003', 'AB00373885', 'N0200', '{[(5-nitrofuran-2-yl)methylidene]amino}urea', 'C08042', 'D00862', 'AB00373885-04', 'AB00373885_05', 'AB00373885_06', 'EN300-7476636', 'EN300-7476664', 'Structure of 5-nitro-2-furaldehyde-semicarbazone', 'Q-201480', 'SR-05000002027-1', 'SR-05000002027-3', 'BRD-K79092138-001-05-2', 'BRD-K79092138-001-06-0', '5-Nitro-2-furaldehyde semicarbazone, >=97.0% (HPLC)', 'Nitrofural, European Pharmacopoeia (EP) Reference Standard', 'Nitrofurazone, United States Pharmacopeia (USP) Reference Standard', 'Nitrofural for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Nitrofurazone, Pharmaceutical Secondary Standard; Certified Reference Material', 'nitrofurazone', 'Nitrofurazone', '59-87-0']	198.038905	-0.2453199999999999	negative	mcedrug	pluskal_fda_drugs_5005_G16_id
RUDATBOHQWOJDD-BSWAIDMHSA-N	RUDATBOHQWOJDD	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	chenodeoxycholic acid	['chenodeoxycholic acid', 'Chenodiol', '474-25-9', 'Chenix', 'Chenic acid', 'Cdca', 'Chenodesoxycholic acid', 'Chenodeoxycholate', 'Gallodesoxycholic acid', 'Chendol', 'Anthropodeoxycholic acid', 'Anthropodesoxycholic acid', 'Anthropododesoxycholic acid', 'Chenofalk', 'Chenodesoxycholsaeure', 'Chenocol', 'Chenossil', 'Cholanorm', 'Xenbilox', 'Fluibil', 'Henohol', 'Chenique Acid', 'Chenocholic acid', 'Chenodiol [USAN]', '3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid', 'Acido chenodeoxicholico', 'Acide chenodeoxycholique', 'Acidum chenodeoxycholicum', '7-alpha-Hydroxylithocholic acid', '3alpha,7alpha-Dihydroxy-5beta-cholanic acid', 'Sodium chenodeoxycholate', '7alpha-hydroxylithocholic acid', 'Chenodesoxycholsaeure [German]', 'CCRIS 2195', '3-alpha,7-alpha-Dihydroxycholanic acid', 'UNII-0GEI24LG0J', 'EINECS 207-481-8', '0GEI24LG0J', '3-alpha,7-alpha-Dihydroxycholansaeure', 'Acide chenodeoxycholique [INN-French]', 'Acido chenodeoxicholico [INN-Spanish]', 'Acidum chenodeoxycholicum [INN-Latin]', 'NSC 657949', 'DTXSID2020260', 'CHEBI:16755', 'Acid, Chenic', '3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid', '3-alpha,7-alpha-Dihydroxycholansaeure [German]', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-', 'NSC-657949', 'NSC-757798', 'Chenodeoxycholic acid [INN]', 'DTXCID40260', '(3alpha,5beta,7alpha)-3,7-dihydroxycholan-24-oic acid', '5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-', '(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'EC 207-481-8', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)-', 'Chenodiol (USAN)', '(3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid', 'Leadiant (formerly Chenodeoxycholic acid sigma-tau)', 'Chenodal', 'CHENODEOXYCHOLIC ACID (MART.)', 'CHENODEOXYCHOLIC ACID [MART.]', 'Acid, Chenique', 'Acide chenodeoxycholique (INN-French)', 'Acido chenodeoxicholico (INN-Spanish)', 'Acidum chenodeoxycholicum (INN-Latin)', '5beta-Cholanic acid-3alpha,7alpha-diol', 'Chendeoxycholic Acid', 'CHENODEOXYCHOLIC ACID (EP IMPURITY)', 'CHENODEOXYCHOLIC ACID [EP IMPURITY]', 'CHENODEOXYCHOLIC ACID (EP MONOGRAPH)', 'CHENODEOXYCHOLIC ACID [EP MONOGRAPH]', 'Acid, Chenodeoxycholic', 'Acid, Gallodesoxycholic', 'URSODEOXYCHOLIC ACID IMPURITY A (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY A [EP IMPURITY]', 'Chenocedon', 'Chendal', 'Chenodex', 'Chenorm', 'Hekbilin', 'Kebilis', 'MFCD00064142', 'NSC657949', 'NCGC00016387-02', '(R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'CAS-474-25-9', 'JN3', 'chenodeoxycholic-acid', 'acido quenodeoxicolico', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3a,5b,7a)-', '(+)-chenodeoxycholate', 'acido chenodesossicolico', 'acide chenodesoxycholique', 'CHENODIOL [MI]', 'Prestwick0_000285', 'Prestwick1_000285', 'Prestwick2_000285', 'Prestwick3_000285', 'Spectrum5_002009', 'CHENIX (TN)', 'CHENODIOL [VANDF]', '(+)-chenodeoxycholic acid', 'bmse000908', '7a-Hydroxy-desoxycholsaeure', 'chAnodAsoxycholique (acide)', 'BIDD:PXR0056', 'SCHEMBL25055', 'BSPBio_000190', 'GTPL608', 'MLS002154253', '3a,7a-dihydroxy-5b-cholanate', 'SPBio_002409', '3,7-Dihydroxy-5-Cholanicacid', 'BPBio1_000210', 'CHEMBL240597', 'Chenodeoxycholic acid, >=97%', 'CHENODIOL [ORANGE BOOK]', '7.alpha.-Hydroxylithocholic acid', 'BDBM21674', 'Chenodeoxycholic Acid, Free Acid', 'A05AA01', '3a,7a-dihydroxy-5b-cholanic acid', 'HMS1568J12', 'HMS2095J12', 'HMS2234I22', 'HMS3712J12', 'Chenodeoxycholic acid (JP16/INN)', 'Chenodeoxycholic acid (JP17/INN)', 'CHENODEOXYCHOLIC ACID [JAN]', '3alpha,7alpha-Dihydroxycholanic acid', 'Tox21_110412', 'Tox21_200491', '(3beta,7beta,8xi,9xi,14xi,17alpha)-3,7-dihydroxycholan-24-oic acid', '3a,7a-dihydroxy-5b-cholan-24-oate', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3.alpha.,5.beta.,7.alpha.)-', 'HSCI1_000210', 'LMST04010032', 'AKOS024280614', 'CHENODEOXYCHOLIC ACID [WHO-DD]', 'CCG-220285', 'CS-0834', 'DB06777', 'SMP1_000064', '3.alpha.,7.alpha.-Dihydroxycholansaeure', '3a,7a-dihydroxy-5b,14a,17b-cholanate', '3a,7a-dihydroxy-5b-cholan-24-oic acid', 'NCGC00142400-03', 'NCGC00142400-04', 'NCGC00142400-08', 'NCGC00258045-01', '(4R)-4-((1S,2S,7S,11S,5R,9R,10R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid', '24404-86-2', '3.alpha.,7.alpha.-Dihydroxycholanic acid', 'AS-13636', 'HY-76847', 'SMR000857194', '3a,7a-dihydroxy-5b,14a,17b-cholanic acid', 'AB00513822', 'NS00069558', 'S1843', '(3a,5b,7a)-3,7-dihydroxy-cholan-24-oate', '3alpha, 7alpha-dihydroxy-5beta-cholanoic acid', 'EN300-75328', '3alpha, 7alpha,-dihydroxy-5beta-cholanic acid', 'C-2900', 'C02528', 'D00163', '(3a,5b,7a)-3,7-dihydroxy-cholan-24-oic acid', 'AB00513822-06', 'AB00513822_07', 'A827222', 'Q419028', '3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholanic acid', 'Dihydroxy-3.alpha.,7.alpha.(5.beta.)Cholanic acid', '3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholanoic acid', 'BRD-K18135438-001-16-7', '0DBBBC66-0CFA-4DB9-97F4-5B1492756A02', 'Z1172235745', '3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.-dihydroxy-', 'CHOLAN-24-OIC ACID, 3,7-DIHYDROXY-, (3alpha,5beta,7alpha)', '(3alpha,5alpha,7beta,8alpha,17alpha)-3,7-dihydroxycholan-24-oic acid', '3,7-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.)- #', 'Chenodeoxycholic acid, 500 mug/mL in methanol, certified reference material', 'Chenodeoxycholic acid, European Pharmacopoeia (EP) Reference Standard', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha., 5-.beta., 7-.alpha.)-', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI)', 'CHOLAN-24-OIC ACID, 3,7-DIHYDROXY-, (3.ALPHA.,5.BETA.,7.ALPHA.)', '(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', 'chenodeoxycholic acid', 'Chenodeoxycholic Acid', '474-25-9']	392.29266	4.477900000000004	negative	mcedrug	pluskal_fda_drugs_5005_G16_id
NEUSVAOJNUQRTM-UHFFFAOYSA-N	NEUSVAOJNUQRTM	CCCCCCCCCCCCCCCC[n+]1ccccc1	CCCCCCCCCCCCCCCC[n+]1ccccc1	CETYLPYRIDINIUM	['CETYLPYRIDINIUM', 'Cetylpyridinum', '7773-52-6', '1-hexadecylpyridinium', '1-hexadecylpyridin-1-ium', 'Hexadecylpyridinium', 'N-Hexadecylpyridinium', 'Ceepryn', 'Pyridinium, 1-hexadecyl-', 'UNII-CUB7JI0JV3', '5-20-05-00233 (Beilstein Handbook Reference)', 'CUB7JI0JV3', 'BRN 1431415', 'CHEBI:32914', 'CETYLPYRIDINIUM ION', 'CETYLPYRIDINIUM CATION', 'PYRIDINIUM, 1-HEXADECYL', 'Cetylpyridium', 'MLS002695907', 'SMR001398783', '1-Hexadecyl-pyridinium', 'Cetylpyridinium (DCF)', 'Spectrum_000116', 'starbld0000860', 'Spectrum2_000460', 'Spectrum3_000335', 'Spectrum4_000272', 'Spectrum5_000675', 'cid_8816', 'BSPBio_001969', 'KBioGR_000764', 'KBioSS_000556', '1-cetylpyridin-1-ium;bromide', 'DivK1c_000346', 'SCHEMBL122873', 'SPBio_000540', 'CETYLPYRIDINIUM [VANDF]', 'CHEMBL305906', 'CETYLPYRIDINIUM [WHO-DD]', 'DTXSID8047979', 'BDBM80992', 'KBio1_000346', 'KBio2_000556', 'KBio2_003124', 'KBio2_005692', 'KBio3_001189', 'NEUSVAOJNUQRTM-UHFFFAOYSA-', 'NEUSVAOJNUQRTM-UHFFFAOYSA-N', 'NINDS_000346', 'AKOS005410694', 'DB11073', 'IDI1_000346', 'QTL1_000018', 'NCGC00091023-02', 'NCGC00091023-03', 'NCGC00091023-04', 'NCGC00091023-05', 'SBI-0051276.P003', 'NS00006048', 'D07666', 'AB00053792_07', 'AB00053792_08', 'BRD-K87700323-003-03-6', 'Q27115152', 'InChI=1/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1', 'Cetylpyridinium (chloride monohydrate)', '6004-24-6', 'CETYLPYRIDINIUM', 'Cetylpyridinium (chloride monohydrate)', '6004-24-6']	304.299877	6.455400000000006	positive	mcedrug	pluskal_fda_drugs_5005_G16_id
VOVZXURTCKPRDQ-CQSZACIVSA-N	VOVZXURTCKPRDQ	O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CCC(O)C2)nc1	O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1	asciminib	['asciminib', '1492952-76-7', 'ABL-001', 'ABL001', 'ABL001-NX', 'Asciminib free base', 'NVP-ABL001', 'Example 9', 'Asciminib [USAN]', 'L1F3R18W77', 'UNII-L1F3R18W77', '(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide', '1492952-76-7 (free base)', '3-Pyridinecarboxamide, N-(4-(chlorodifluoromethoxy)phenyl)-6-((3R)-3-hydroxy-1-pyrrolidinyl)-5-(1H-pyrazol-3-yl)-', '3-Pyridinecarboxamide, N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3R)-3-hydroxy-1-pyrrolidinyl]-5-(1H-pyrazol-3-yl)-', 'N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide', 'asciminibum', 'AY7', 'N-(4-(CHLORODIFLUOROMETHOXY)PHENYL)-6-((3R)-3-HYDROXYPYRROLIDIN-1-YL)-5-(1H-PYRAZOL-3-YL)PYRIDINE-3-CARBOXAMIDE', 'N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3r)-3-hydroxypyrrolidin-1-yl]-5-(1h-pyrazol-3-yl)pyridine-3-carboxamide', 'ASCIMINIB [INN]', 'Asciminib (ABL001)', 'Asciminib (USAN/INN)', 'ASCIMINIB [WHO-DD]', 'GTPL8962', 'CHEMBL4208229', 'SCHEMBL15388306', 'TQP0925', 'EX-A3030', 'BDBM50459091', 'NSC789925', 's8555', 'AKOS032944882', 'AT30330', 'CCG-269232', 'compound 1 [PMID: 30137981]', 'CS-7655', 'DB12597', 'NSC-789925', '(R)-N- (4-(chlorodifluoromethoxy)phenyl)- 6-(3- hydroxypyrrolidin-1- yl)-5- (1H-pyrazol- 5-yl)nicotinamide', 'BA166957', 'BS-15538', 'HY-104010', 'NS00073443', 'D11403', 'A910986', 'Q27074535', '(R)-N-(4-(Chloro difluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide', '(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-3-yl)nicotinamide', 'N-(4-(CHLORODIFLUOROMETHOXY)PHENYL)-6-((3R)-3- HYDROXYPYRROLIDIN-1-YL)-5-(1H-PYRAZOL-3-YL)PYRIDINE- 3-CARBOXAMIDE', 'Asciminib hydrochloride', 'Scemblix', 'ABL001-AAA', 'C5U34S9XFV', 'UNII-C5U34S9XFV', '2119669-71-3', 'Asciminib hydrochloride [USAN]', 'Asciminib (hydrochloride)', 'N-(4-(chlorodifluoromethoxy)phenyl)-6-((3R)-3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-3-yl)pyridine-3-carboxamide monohydrochloride', '3-Pyridinecarboxamide, N-(4-(chlorodifluoromethoxy)phenyl)-6-((3R)-3-hydroxy-1-pyrrolidinyl)-5-(1H-pyrazol-3-yl)-, hydrochloride (1:1)', 'CHEMBL4297220', 'SCHEMBL22656445', 'WLZ3771', 'Asciminib hydrochloride (JAN/USAN)', 'ASCIMINIB HYDROCHLORIDE [JAN]', 'HY-104010A', 'ASCIMINIB HYDROCHLORIDE [WHO-DD]', 'MS-29032', 'ASCIMINIB HYDROCHLORIDE [ORANGE BOOK]', 'D11404', '(R)-N-(4-(chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-3-yl)nicotinamide hydrochloride', 'N-(4-(Chlorodifluoromethoxy)phenyl)-6-((3R)-3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-3-yl)pyridine-3-carboxamidehydrogen Chloride (1/1)', 'N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;hydrochloride', 'asciminib', 'Asciminib (hydrochloride)', '2119669-71-3']	449.106624	1.80454	both	mcedrug	pluskal_fda_drugs_5005_G16_id
JWJOTENAMICLJG-QWBYCMEYSA-N	JWJOTENAMICLJG	CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CCC12	C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12	Dutasteride	"['Dutasteride', '164656-23-9', 'Avodart', 'Avolve', 'GG-745', 'Duastride', 'GI 198745', 'GI-198745', 'GG 745', 'UNII-O0J6XJN02I', 'O0J6XJN02I', 'NSC-740477', 'DTXSID8046452', 'CHEBI:521033', '(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide', 'NSC-759880', '(5alpha,17beta)-N-(2,5-Bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide', ""alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide"", 'CHEMBL1200969', 'DTXCID6026452', 'JALYN COMPONENT DUTASTERIDE', 'DUTASTERIDE COMPONENT OF JALYN', 'NSC 740477', 'NSC 759880', '(1S,3aS,3bS,5aR,9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(2,5-Bis(trifluoromethyl)phenyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide', 'DUTASTERIDE (MART.)', 'DUTASTERIDE [MART.]', 'DUTASTERIDE (USP-RS)', 'DUTASTERIDE [USP-RS]', '1H-Indeno[5,4-f]quinoline-7-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-', 'Dutasteride [USAN]', 'DUTASTERIDE (EP MONOGRAPH)', 'DUTASTERIDE [EP MONOGRAPH]', 'Duagen', 'DUTASTERIDE (USP MONOGRAPH)', 'DUTASTERIDE [USP MONOGRAPH]', '(1S,2R,7R,10S,11S,14S,15S)-N-[2,5-bis(trifluoromethyl)phenyl]-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide', 'Avodart (TN)', 'dutasteridum', 'Dutasterida', 'Avidart', 'GI198745', 'Dutasteride [USAN:INN:BAN]', 'NCGC00164571-01', '(5alpha,17beta)-N-[2,5-Bis(trifluoromethyl)phenyl]-3-oxo-4-azaandrost-1-ene-17-carboxamide', '1H-Indeno(5,4-f)quinoline-7-carboxamide, N-(2,5-bis(trifluoromethyl)phenyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-', 'Dutasteride- Bio-X', 'GI-198745X', 'DUTASTERIDE [MI]', 'DUTASTERIDE [INN]', 'DUTASTERIDE [JAN]', 'DUTASTERIDE [VANDF]', 'SCHEMBL5903', 'DUTASTERIDE [WHO-DD]', 'Dutasteride (JAN/USP/INN)', 'GTPL7457', 'Dutasteride, >=98% (HPLC)', 'DUTASTERIDE [ORANGE BOOK]', 'G04CB02', 'Dutasteride for system suitability', 'BCPP000248', 'BCP02344', 'EX-A1952', 'Tox21_112199', 'BDBM50340481', 'MFCD00937869', 'NSC740477', 's1202', 'AKOS015920136', 'AKOS015924431', 'BCP9000630', 'CCG-269904', 'CS-1542', 'DB01126', 'GS-3565', '17beta-N-(2,5-bis(trifluoromethyl))phenyl-carbamoyl-4-aza-5alpha-androst-1-en-3-one', 'N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide', 'BD164398', 'HY-13613', 'CAS-164656-23-9', 'D5973', 'D03820', 'EN300-124223', 'AB01274774-01', 'AB01274774_02', 'A810580', 'Q424760', 'Q-201052', 'BRD-K30373883-001-02-8', 'Z1558504346', 'Dutasteride, European Pharmacopoeia (EP) Reference Standard', 'Dutasteride, United States Pharmacopeia (USP) Reference Standard', '4-Azaandrost-1-ene-17-carboxaMide, N-[2,5-bis(trifluoroMethyl)phenyl]-3-oxo-, (5a,17b)-', 'Dutasteride for system suitability, European Pharmacopoeia (EP) Reference Standard', '(4ar,4bs,6as,7s,9as,9bs,11ar)-n-[2,5-bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1h-indeno[5,4-f]quinoline-7-carboxamide', '(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-4a,6a-dimethyl-2-oxo-1H,2H,4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinoline-7-carboxamide', '(5.ALPHA.,17.BETA.)-N-(2,5-BIS(TRIFLUOROMETHYL)PHENYL)-3-OXO-4-AZAANDROST-1-ENE-17-CARBOXAMIDE', '(5.alpha.,5 bis(trifluoromethyl)phenyl}-3-oxo-4-azaandrost-1-ene-17-carboxamide;dutasteride;Avodart;', '(5alpha,17beta)-N-{2,5-bis(trifluoromethyl)-phenyl}-3-oxo-4-azaandrost-1-ene-17-carboxamide', "".ALPHA.,.ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.',.ALPHA.'-HEXAFLUORO-3-OXO-4-AZA-5.ALPHA.-ANDROST-1-ENE-17.BETA.-CARBOXY-2',5'-XYLIDIDE"", 'Dutasteride', 'Dutasteride', '164656-23-9']"	528.221148	6.086070000000007	both	mcedrug	pluskal_fda_drugs_5005_G16_id
VRTWBAAJJOHBQU-KMWAZVGDSA-N	VRTWBAAJJOHBQU	COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc(C4C6CCC(C6)N4C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	Ledipasvir	['Ledipasvir', '1256388-51-8', 'GS-5885', 'GS5885', 'Ledipasvir acetonate', 'GS 5885', 'Ledipasvir [USAN]', 'CHEBI:85089', 'WHO 9796', '013TE6E4WV', 'Ledipasvir (USAN)', 'UNII-013TE6E4WV', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptan-5-yl)-3-methyl-1-oxobutan-2-yl)carbamate', 'methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-Difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'LEDIPASVIR ACETONATE [JAN]', 'Ledipasvir [USAN:INN]', 'C49H54F2N8O6', 'LEDIPASVIR [MI]', 'LEDIPASVIR [INN]', 'LEDIPASVIR [VANDF]', 'LEDIPASVIR [WHO-DD]', 'SCHEMBL2706494', 'CHEMBL2374220', 'LEDIPASVIR [ORANGE BOOK]', 'SCHEMBL15116943', 'GTPL11271', 'DTXSID90154829', 'EX-A411', 'VRTWBAAJJOHBQU-KMWAZVGDSA-N', 'Harvoni (ledipasvir + sofosbuvir)', 'HARVONI COMPONENT LEDIPASVIR', 'BDBM50505966', 'MFCD25976756', 'AKOS027323908', 'LEDIPASVIR COMPONENT OF HARVONI', 'CS-1653', 'DB09027', 'NCGC00378990-02', 'NCGC00378990-05', 'AC-28378', 'AS-56214', 'HY-15602', 'Methyl ((1S)-1-((1R,3S,4S)-3-(5-(9,9-difluoro-7-(2-((6S)-5-(N-(methoxycarbonyl)- l-valyl)-5-azaspiro(2.4)hept-6-yl)-1H-imidazol-4-yl)-9H-fluoren-2-yl)-1H-benzimidazol-2-yl)-2-azabicyclo(2.2.1)heptane-2-carbonyl)-2-methylpropyl)carbamate', 'D10442', 'EN300-37158594', 'Q15409409', 'Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-yl)-1H-benzimidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro(2.4)hept-5-yl)carbonyl)-2-methylpropyl)-, methyl ester', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2, AldrichCPR', 'methyl N-[(1S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-6-azaspiro[2.4]heptane-6-carbonyl]-2-methyl-propyl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbama', 'Ledipasvir (D-tartrate)', '1502654-87-6', 'Ledipasvir', 'Ledipasvir (D-tartrate)', '1502654-87-6']	888.413438	6.819980000000006	both	mcedrug	pluskal_fda_drugs_5005_G16_id
NAVMQTYZDKMPEU-UHFFFAOYSA-N	NAVMQTYZDKMPEU	C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	Bexarotene	['Bexarotene', '153559-49-0', 'Targretin', 'Targrexin', 'Targretyn', 'LGD1069', 'Targret', 'LGD 1069', 'bexaroteno', 'bexarotenum', 'LGD-1069', 'LG100069', '166175-31-1', 'DTXSID1040619', 'LG 1069', 'HSDB 7453', '4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoic acid', 'p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid', 'LG 100069', 'LG-100069', '4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid', 'NSC-747528', 'UNII-A61RXM4375', 'CHEBI:50859', 'A61RXM4375', 'LG 69', '4-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl)benzoic acid', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid', 'CHEMBL1023', '4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]benzoic acid', 'DTXCID9020619', 'MFCD00932428', 'NSC 741061', 'NSC 747528', 'Bexarotene [USAN]', 'NCGC00181016-01', 'BEXAROTENE (MART.)', 'BEXAROTENE [MART.]', '4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethenyl)benzoic acid', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl]benzoic acid', 'Benzoic acid, 4-(1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl)-', '3-methyl-TTNEB', 'Bexaroten', 'Targretin (TN)', 'CAS-153559-49-0', 'SR-05000001480', 'Bexarotene [USAN:INN:BAN]', '4-(1-(3,5,5,8,8-pentamethyltetralin-2-yl)ethenyl)benzoic acid', '4-[1-(3,5,5,8,8-pentamethyltetralin-2-yl)ethenyl]benzoic acid', '4-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl)benzoic acid', '4-(1-(5,6,7,8,-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphtalenyl)ethenyl)benzoic acid', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethenyl]benzoic acid', '4-[1-(5,6,7,8,-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphtalenyl)ethenyl]benzoic acid', '4-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl)benzoic Acid', 'Bexarotene- Bio-X', '3-methyl TTNEB', 'Ro 26-4455', '4k6i', 'SR 11247', 'BEXAROTENE [MI]', 'BEXAROTENE [INN]', 'BEXAROTENE [JAN]', 'BEXAROTENE [HSDB]', 'Bexarotene oral(targretin)', 'BEXAROTENE [VANDF]', 'SCHEMBL9025', 'BEXAROTENE [WHO-DD]', 'BIDD:PXR0021', 'MLS006010146', 'Bexarotene (JAN/USAN/INN)', 'BEXAROTENE [EMA EPAR]', 'GTPL2807', 'BEXAROTENE [ORANGE BOOK]', 'Bexarotene, >=98% (HPLC)', 'L01XX25', 'HMS2089L14', 'HMS3655D19', 'HMS3747C21', 'HMS3884B07', '4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]benzoic acid', 'AMY24869', 'BCP04099', 'Tox21_112666', 'Tox21_302407', 'BDBM50032675', 'DL-298', 'NSC747528', 'NSC783322', 's2098', 'AKOS015902814', 'Tox21_112666_1', 'BCP9000396', 'CCG-221823', 'CS-0626', 'DB00307', 'NSC-783322', 'SB17341', 'SS-4628', '4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]benzoic acid', 'NCGC00181016-02', 'NCGC00181016-03', 'NCGC00181016-04', 'NCGC00181016-08', 'NCGC00181016-20', 'NCGC00255426-01', 'AC-24569', 'BB164246', 'HY-14171', 'SMR001614557', 'BCP0726000106', 'B4798', 'NS00000606', 'SW203810-3', 'D03106', 'AB01275475-01', 'AB01275475_02', 'A809441', 'EN300-19769221', 'Q418192', 'J-009026', 'J-519847', 'SR-05000001480-1', 'SR-05000001480-2', 'BRD-K92441787-001-02-5', '4,6-DICHLORO-2,3-DIHYDRO-1H-INDOLEHYDROCHLORIDE', '4-[1-(3,5,5,8,8-Pentamethyl-2-5,8-dihydronaphthyl)vinyl]benzoic acid', '4-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)vinyl)benzoic acid', '4-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)-1-ethenyl]benzoic acid', 'Benzoic acid,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-', 'Bexarotene', 'Bexarotene', '153559-49-0']	348.20893	5.775460000000005	missing	mcedrug	pluskal_fda_drugs_5005_G17_id
UBPYILGKFZZVDX-UHFFFAOYSA-N	UBPYILGKFZZVDX	COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1	COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1	Bosutinib	['Bosutinib', '380843-75-4', 'SKI-606', 'Bosutinib (SKI-606)', 'SKI 606', 'SKI606', 'BOSULIF', '4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile', '4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinoline-3-carbonitrile', '4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile', 'SK-606', 'Bosutinib (USAN)', 'Bosutinib [USAN]', 'UNII-5018V4AEZ0', 'CHEBI:39112', '5018V4AEZ0', '4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile', 'BOSUTINIB ISOMER 1', 'CHEMBL288441', '4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile', '4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinoline-3-carbonitrile', 'EC 700-455-1', 'SKI-606)', 'MFCD07367846', 'SK 606', 'BOSUTINIB (MART.)', 'BOSUTINIB [MART.]', '3-Quinolinecarbonitrile, 4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-', '3-QUINOLINECARBONITRILE, 4-((2,4-DICHLORO-5-METHOXYPHENYL)AMINO)-6-METHYL-1-PIPERAZINYL)PROPOXY)-', 'Bosutinib [USAN:INN]', 'NCGC00241107-01', 'bosutinibum', 'C26H29Cl2N5O3', 'WAY-173606', 'Bosutinib,SKI-606', 'BOSUTINIB [INN]', 'Bosutinib (SKI606)', 'BOSUTINIB [MI]', 'BOSUTINIB [VANDF]', 'PF-5208763', 'BOSUTINIB [WHO-DD]', 'MLS006011212', 'SCHEMBL158390', 'AMY266', 'BDBM4552', 'GTPL5710', 'Bosutinib, >=98% (HPLC)', 'DTXSID10861568', 'EX-A391', 'L01XE14', 'UBPYILGKFZZVDX-UHFFFAOYSA-N', 'BCPP000318', 'HMS2043A22', 'HMS3244A03', 'HMS3244A04', 'HMS3244B03', 'HMS3651C03', 'HMS3672K11', 'HMS3743E09', '2-PYRIDIN-2-YLETHYLACETATE', 'K00615a', 'BCP01782', 'HB1323', 'NSC765694', 'NSC799367', 'AKOS015902521', 'AC-2413', 'BCP9000446', 'CCG-208129', 'CS-0118', 'DB06616', 'NSC-765694', 'NSC-799367', 'PB30881', 'NCGC00241107-03', 'NCGC00241107-05', '4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile', '4-Anilinobenzo(g)quinoline-3-carbonitrile', 'AS-11064', 'HY-10158', 'SMR002530350', 'NS00002757', 'S1014', 'SKI606; SKI 606; SK-I606', 'SW220197-1', 'A25014', 'D03252', 'AB01565836_03', 'EN300-7565041', 'Q894611', 'SR-01000941572', 'J-519931', 'Q-200745', 'SR-01000941572-1', 'BRD-K99964838-001-01-0', 'BRD-K99964838-001-06-9', 'Z2216885221', '4-(2,4-Dichloro-5-methoxy-phenylamino)-6-methoxy-7-[3-(4-methyl-piperazin-1-yl)propoxy]quinoline-3-carbonitrile', 'SKI-606;4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile', 'Bosutinib', 'Bosutinib', '380843-75-4']	529.164745	2.5588000000000006	both	mcedrug	pluskal_fda_drugs_5005_G17_id
XCPGHVQEEXUHNC-UHFFFAOYSA-N	XCPGHVQEEXUHNC	COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1	COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1	amsacrine	"['amsacrine', '51264-14-3', 'm-AMSA', 'Amsidine', 'Amsidyl', 'Acridinylanisidide', 'Lamasine', 'Amekrin', 'AMSA', 'Amsacrina', 'mAMSA', 'Acridinyl Anisidide', 'Amsacrinum', 'Amsine', ""4'-(9-Acridinylamino)methanesulfon-m-anisidide"", 'amsidil', ""4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide"", 'SN-11841', 'CI-880', 'NSC-249992', 'N-(4-(Acridin-9-ylamino)-3-methoxyphenyl)methanesulfonamide', ""4'-(9-Acridinylamino)methanesulphon-m-anisidide"", 'N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide', 'NSC249992', 'NSC 156303', 'NSC 249992', 'NSC-156303', ""4'-(9-Acridinylamino)methanesulfon-meta-anisidide"", 'SN 21429', 'm-AMSA;acridinyl anisidide', 'Methanesulfonamide, N-[4-(9-acridinylamino)-3-methoxyphenyl]-', 'CHEMBL43', 'N-(4-(9-Acridinylamino)-3-methoxyphenyl)methanesulfonamide', 'N-[4-(9-Acridinylamino)-3-methoxyphenyl]methanesulfonamide', 'Methanesulfonamide, N-(4-(9-acridinylamino)-3-methoxyphenyl)-', '00DPD30SOY', 'CHEBI:2687', ""Methanesulfonanilide, 4'-(9-acridinylamino)-3'-methoxy-"", 'meta-Amsacrine', ""Methanesulfon-m-anisidide, 4'-(9-acridinylamino)-"", 'NCI-249992', 'SN-21429', 'N-[4-(acridin-9-ylamino)-3-(methyloxy)phenyl]methanesulfonamide', 'Amsacrinum [INN-Latin]', 'Amsacrina [INN-Spanish]', 'C21H19N3O3S', 'm-AMSA hydrochloride; acridinyl anisidide hydrochloride', 'Amecrin', 'MLS002153376', 'N-{4-[(ACRIDIN-9-YL)AMINO]-3-METHOXYPHENYL}METHANESULFONAMIDE', 'nAMSA', 'Amsidyl (TN)', 'CCRIS 1027', 'HSDB 7087', 'Amsacrine (USAN/INN)', 'SMR000875352', 'EINECS 257-094-3', 'CI 880', 'UNII-00DPD30SOY', 'AMSA, M-', 'BRN 0500176', 'Amsacrine [USAN:INN:BAN]', 'ASW', 'AMSACRINE [INN]', 'AMSACRINE [MI]', 'AMSACRINE [HSDB]', 'AMSACRINE [IARC]', 'AMSACRINE [USAN]', 'AMSACRINE [VANDF]', 'Lopac-A-9809', 'AMSACRINE [MART.]', 'NCIMech_000607', 'AMSACRINE [WHO-DD]', 'Neuro_000118', 'SCHEMBL4047', 'Lopac0_000154', '5-22-11-00030 (Beilstein Handbook Reference)', 'MLS006010099', 'cid_148673', 'DTXSID4022604', 'BDBM87351', 'HMS3748E05', 'N-[4-(9-Acridinylamino)-3-methoxy-phenyl]methanesulfonamide', 'BCA26414', 'BCP08958', 'CCG-35555', 'MFCD00242748', 'AKOS015917522', 'CS-1942', 'DB00276', 'SDCCGSBI-0050142.P003', 'NCGC00015113-01', 'NCGC00015113-02', 'NCGC00015113-03', 'NCGC00015113-04', 'NCGC00093644-10', 'NCGC00162077-01', 'AS-11665', 'HY-13551', 'NCI60_001995', 'SMR000857391', 'WLN: T C666 BNJ IMR BO1 DMSW1', 'FT-0708980', 'NS00008525', 'C01553', 'C75400', 'D02321', ""4'-(9-Acridinylamino)methanesulfonyl m-anisidide"", 'EN300-7481264', ""4'-(9-Acridinylamino)-methylsulfonyl-m-anisidine"", 'A918341', 'Q2784004', 'N-[4-(9-acridinylamino)-3-methoxyphenyl]methanesulfonamide;hydrochloride', 'N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide;hydrochloride', 'Amsacrine (hydrochloride)', '54301-15-4', 'amsacrine', 'Amsacrine (hydrochloride)', '54301-15-4']"	393.114712	2.05062	both	mcedrug	pluskal_fda_drugs_5005_G17_id
MDKGKXOCJGEUJW-UHFFFAOYSA-N	MDKGKXOCJGEUJW	CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1	CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1	suprofen	['suprofen', '40828-46-4', 'Profenal', 'Sutoprofen', 'Maldocil', 'Suprol', 'p-2-Thenoylhydratropic acid', 'Masterfen', 'Sulproltin', 'Suprofene', 'Suprofenum', 'Srendam', 'Topalgic', '4-(2-Thenoyl)hydratropsaeure', 'Suprocil', 'Suprofene [INN-French]', 'Suprofenum [INN-Latin]', 'racemic suprofen', 'TN-762', '2-(4-(2-Thenoyl)phenyl)propionsaeure', 'p-(2-thenoyl)hydratropic acid', 'Suprofen (Profenal)', '2-(4-(thiophene-2-carbonyl)phenyl)propanoic acid', '2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid', 'alpha-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid', '(+-)-2-(p-(2-Thenoyl)phenyl)propionic acid', 'TN 762', 'R-25061', 'R-25,061', 'R 25061', '(+/-)-Suprofen', 'CHEBI:9362', 'NSC 303611', 'Hydratropic acid, p-(2-thenoyl)-', 'EINECS 255-096-9', 'UNII-988GU2F9PE', 'NSC-303611', '988GU2F9PE', 'DTXSID5045469', 'Benzeneacetic acid, .alpha.-methyl-4-(2-thienylcarbonyl)-', 'CHEMBL956', 'Benzeneacetic acid, alpha-methyl-4-(2-thienylcarbonyl)-', 'DTXCID3025469', '2-[4-(thiophen-2-ylcarbonyl)phenyl]propanoic acid', 'NSC303611', 'Suprofen [USAN:USP:INN:BAN:JAN]', 'Suprofene (INN-French)', 'Suprofenum (INN-Latin)', 'SUPROFEN (MART.)', 'SUPROFEN [MART.]', 'SUPROFEN (USP-RS)', 'SUPROFEN [USP-RS]', '2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acid', 'SUPROFEN (USP IMPURITY)', 'SUPROFEN [USP IMPURITY]', '.alpha.-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid', 'Dolasteron', 'Profenol', 'Suprofen (USAN:USP:INN:BAN:JAN)', 'Profenal (TN)', 'SR-05000001776', '2-(4-(thiophen-2-ylcarbonyl)phenyl)propanoic acid', '2-(4-(Thiophene-2-carbonyl)-phenyl)-propionic acid', 'Suprofen (JAN/USP/INN)', 'Suprofeno', 'TYN-762P', 'NCGC00016846-01', 'Prestwick_131', 'CAS-40828-46-4', 'Spectrum_001157', 'SUPROFEN [USAN]', 'SUPROFEN [INN]', 'SUPROFEN [JAN]', 'SUPROFEN [MI]', 'SUPROFEN [VANDF]', '(.+/-.)-Suprofen', 'Prestwick0_000816', 'Prestwick1_000816', 'Prestwick2_000816', 'Prestwick3_000816', 'Spectrum2_001430', 'Spectrum3_000928', 'Spectrum4_001027', 'Spectrum5_001103', 'Epitope ID:131797', 'SUPROFEN [WHO-DD]', '2-(4-(2-Thienylcarbonyl)phenyl)propanoic acid', 'SCHEMBL23792', '4-(2-Thenoyl)hydratropsaure', 'BSPBio_000711', 'KBioGR_001553', 'KBioSS_001637', 'MLS002154015', 'DivK1c_000476', 'SPECTRUM1501161', 'SPBio_001540', 'SPBio_002632', 'SUPROFEN [ORANGE BOOK]', '4-(2-Thenoyl)hydratropic acid', 'BPBio1_000783', 'GTPL7298', 'Suprofen, >=98% (HPLC)', 'HMS501H18', 'KBio1_000476', 'KBio2_001637', 'KBio2_004205', 'KBio2_006773', 'KBio3_001936', 'M01AE07', 'NINDS_000476', 'HMS1570D13', 'HMS1921L19', 'HMS2092J07', 'HMS2097D13', 'HMS2232O08', 'HMS3372B18', 'HMS3651O17', 'HMS3714D13', 'HMS3884O08', 'Pharmakon1600-01501161', 'a-(p-thenoylphenyl) propionic acid', 'HY-B0270', '(+)-p-(2-thenoyl)hydratropic acid', '(-)-p-(2-thenoyl)hydratropic acid', 'Tox21_110643', 'BDBM50090676', 'CCG-38977', 'MFCD00079572', 'NSC757876', 's1761', '2-(4-(2-Thenoyl)phenyl)propionsaure', 'AKOS004909426', 'Tox21_110643_1', 'AC-4551', 'DB00870', 'NSC-757876', 'IDI1_000476', 'NCGC00094916-01', 'NCGC00094916-02', 'NCGC00094916-03', 'NCGC00094916-06', 'NCGC00094916-09', 'AS-15879', 'SMR001233343', 'AB00052231', 'NS00030853', 'SW196442-3', 'U0138', 'C07320', 'D00452', '(+/-)-2-(p-(2-thenoyl)phenyl)propionic acid', 'AB00052231_08', 'EN300-7543068', '(.+/-.)-2-(p-(2-Thenoyl)phenyl)propionic acid', '2-[4-(2-Thienylcarbonyl)phenyl]propanoic acid #', 'Q3978097', 'SR-05000001776-1', 'SR-05000001776-3', '2-{4-[(thiophen-2-yl)carbonyl]phenyl}propanoic acid', 'BRD-A34006693-001-04-8', 'BRD-A34006693-001-07-1', 'Z2587996507', 'Suprofen, United States Pharmacopeia (USP) Reference Standard', 'suprofen', 'Suprofen', '40828-46-4']	260.050715	3.003070000000001	missing	mcedrug	pluskal_fda_drugs_5005_G17_id
YLJREFDVOIBQDA-UHFFFAOYSA-N	YLJREFDVOIBQDA	Nc1c2CCCCc2nc2ccccc12	Nc1c2CCCCc2nc2ccccc12	Tacrine	['Tacrine', '321-64-2', '1,2,3,4-tetrahydroacridin-9-amine', 'Tetrahydroaminacrine', '1,2,3,4-TETRAHYDRO-9-ACRIDINAMINE', 'Tetrahydroaminoacridine', 'Tetrahydroaminocrine', 'Tetrahydroaminocrin', 'Cognex', '9-amino-1,2,3,4-tetrahydroacridine', 'Tacrinum', '9-Acridinamine, 1,2,3,4-tetrahydro-', 'CS 12602', 'Tacrinal', '1,2,3,4-Tetrahydro-9-aminoacridine', 'Tacrine (INN)', 'Acridine, 1,2,3,4-tetrahydro-9-amino-', 'CHEMBL95', '5-Amino-6,7,8,9-tetrahydroacridine', '4VX7YNB537', 'DTXSID1037272', 'CHEBI:45980', '5,6,7,8-tetrahydroacridin-9-amine', 'MFCD00046923', 'tacrine.HCl', 'NCGC00015054-06', 'Tacrina', 'TACRINE [INN]', 'Tacrine [INN:BAN]', 'Tacrinum [INN-Latin]', 'Tacrina [INN-Spanish]', 'DTXCID9017272', 'Tacrinal (TN)', 'CAS-321-64-2', 'EINECS 206-291-2', '5-Amino-6,7,8,9-tetrahydroacridine (European)', 'BRN 0147610', 'UNII-4VX7YNB537', '1,2,3,4-Tetrahydro-acridin-9-ylamine', 'Tracine', '1acj', '2aow', '2aox', '1,2,3,4-Tetrahydro-9-acridineamine', 'Romotal (Salt/Mix)', 'Spectrum_000416', 'Tocris-0965', '1mx1', 'TACRINE [VANDF]', 'TACRINE [MI]', 'Prestwick0_000329', 'Prestwick1_000329', 'Prestwick2_000329', 'Prestwick3_000329', 'Spectrum2_001812', 'Spectrum3_001709', 'Spectrum4_000819', 'Spectrum5_001402', 'Lopac-A-3773', 'TACRINE [WHO-DD]', 'cid_1935', 'SCHEMBL2828', '9-THA', 'NCIOpen2_003667', 'Lopac0_000036', 'Oprea1_008681', 'Acridine, 9-aminotetrahydro-', 'BSPBio_000337', 'BSPBio_003298', 'KBioGR_001337', 'KBioSS_000896', 'BIDD:GT0090', 'DivK1c_000936', 'SPBio_001823', 'SPBio_002258', 'BDBM8961', 'BPBio1_000371', 'GTPL6687', 'KBio1_000936', 'KBio2_000896', 'KBio2_003464', 'KBio2_006032', 'KBio3_002518', 'NINDS_000936', 'HMS2089F19', 'HMS3743C11', 'BCP03564', 'Tox21_110073', 'Tox21_302277', 'PDSP1_000330', 'PDSP2_000328', 'AKOS000277493', 'Tox21_110073_1', 'AB89727', 'BCP9000019', 'CCG-204132', 'DB00382', 'SDCCGSBI-0050025.P004', '1,2,3,4-tetra -hydro-9-acridinamine', 'IDI1_000936', 'NCGC00015054-01', 'NCGC00015054-02', 'NCGC00015054-03', 'NCGC00015054-04', 'NCGC00015054-05', 'NCGC00015054-07', 'NCGC00015054-08', 'NCGC00015054-09', 'NCGC00015054-10', 'NCGC00015054-12', 'NCGC00024908-01', 'NCGC00024908-03', 'NCGC00024908-04', 'NCGC00024908-05', 'NCGC00255540-01', '1,2,3,4-tetrahydro-acridin-9-yl-amine', 'BS-28027', 'SY138494', 'Acridine, 9-amino-1,2,3,4-tetrahydro-', 'SBI-0050025.P003', 'HY-111338', '9-amino-1,2,3,4-tetrahydroacridine (THA)', 'AB00053524', 'C-110', 'EU-0010966', 'FT-0631953', 'NS00007239', 'T3994', 'EN300-02105', 'A18628', 'C01453', 'D08555', 'AB00053524-17', 'AB00053524_18', 'AB00053524_19', 'AE-641/00604043', 'Q421076', 'BRD-K81473089-003-03-0', 'BRD-K81473089-003-04-8', 'BRD-K81473089-003-15-4', 'SR-01000075593-13', 'Z56790573', 'Tacrine', 'Tacrine', '321-64-2']	198.115698	1.7773500000000002	positive	mcedrug	pluskal_fda_drugs_5005_G17_id
VOVZXURTCKPRDQ-CQSZACIVSA-N	VOVZXURTCKPRDQ	O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CCC(O)C2)nc1	O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1	asciminib	['asciminib', '1492952-76-7', 'ABL-001', 'ABL001', 'ABL001-NX', 'Asciminib free base', 'NVP-ABL001', 'Example 9', 'Asciminib [USAN]', 'L1F3R18W77', 'UNII-L1F3R18W77', '(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide', '1492952-76-7 (free base)', '3-Pyridinecarboxamide, N-(4-(chlorodifluoromethoxy)phenyl)-6-((3R)-3-hydroxy-1-pyrrolidinyl)-5-(1H-pyrazol-3-yl)-', '3-Pyridinecarboxamide, N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3R)-3-hydroxy-1-pyrrolidinyl]-5-(1H-pyrazol-3-yl)-', 'N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide', 'asciminibum', 'AY7', 'N-(4-(CHLORODIFLUOROMETHOXY)PHENYL)-6-((3R)-3-HYDROXYPYRROLIDIN-1-YL)-5-(1H-PYRAZOL-3-YL)PYRIDINE-3-CARBOXAMIDE', 'N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3r)-3-hydroxypyrrolidin-1-yl]-5-(1h-pyrazol-3-yl)pyridine-3-carboxamide', 'ASCIMINIB [INN]', 'Asciminib (ABL001)', 'Asciminib (USAN/INN)', 'ASCIMINIB [WHO-DD]', 'GTPL8962', 'CHEMBL4208229', 'SCHEMBL15388306', 'TQP0925', 'EX-A3030', 'BDBM50459091', 'NSC789925', 's8555', 'AKOS032944882', 'AT30330', 'CCG-269232', 'compound 1 [PMID: 30137981]', 'CS-7655', 'DB12597', 'NSC-789925', '(R)-N- (4-(chlorodifluoromethoxy)phenyl)- 6-(3- hydroxypyrrolidin-1- yl)-5- (1H-pyrazol- 5-yl)nicotinamide', 'BA166957', 'BS-15538', 'HY-104010', 'NS00073443', 'D11403', 'A910986', 'Q27074535', '(R)-N-(4-(Chloro difluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide', '(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-3-yl)nicotinamide', 'N-(4-(CHLORODIFLUOROMETHOXY)PHENYL)-6-((3R)-3- HYDROXYPYRROLIDIN-1-YL)-5-(1H-PYRAZOL-3-YL)PYRIDINE- 3-CARBOXAMIDE', 'asciminib', 'Asciminib', '1492952-76-7']	449.106624	1.80454	both	mcedrug	pluskal_fda_drugs_5005_G17_id
VRTWBAAJJOHBQU-KMWAZVGDSA-N	VRTWBAAJJOHBQU	COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc(C4C6CCC(C6)N4C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	Ledipasvir	['Ledipasvir', '1256388-51-8', 'GS-5885', 'GS5885', 'Ledipasvir acetonate', 'GS 5885', 'Ledipasvir [USAN]', 'CHEBI:85089', 'WHO 9796', '013TE6E4WV', 'Ledipasvir (USAN)', 'UNII-013TE6E4WV', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptan-5-yl)-3-methyl-1-oxobutan-2-yl)carbamate', 'methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-Difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'LEDIPASVIR ACETONATE [JAN]', 'Ledipasvir [USAN:INN]', 'C49H54F2N8O6', 'LEDIPASVIR [MI]', 'LEDIPASVIR [INN]', 'LEDIPASVIR [VANDF]', 'LEDIPASVIR [WHO-DD]', 'SCHEMBL2706494', 'CHEMBL2374220', 'LEDIPASVIR [ORANGE BOOK]', 'SCHEMBL15116943', 'GTPL11271', 'DTXSID90154829', 'EX-A411', 'VRTWBAAJJOHBQU-KMWAZVGDSA-N', 'Harvoni (ledipasvir + sofosbuvir)', 'HARVONI COMPONENT LEDIPASVIR', 'BDBM50505966', 'MFCD25976756', 'AKOS027323908', 'LEDIPASVIR COMPONENT OF HARVONI', 'CS-1653', 'DB09027', 'NCGC00378990-02', 'NCGC00378990-05', 'AC-28378', 'AS-56214', 'HY-15602', 'Methyl ((1S)-1-((1R,3S,4S)-3-(5-(9,9-difluoro-7-(2-((6S)-5-(N-(methoxycarbonyl)- l-valyl)-5-azaspiro(2.4)hept-6-yl)-1H-imidazol-4-yl)-9H-fluoren-2-yl)-1H-benzimidazol-2-yl)-2-azabicyclo(2.2.1)heptane-2-carbonyl)-2-methylpropyl)carbamate', 'D10442', 'EN300-37158594', 'Q15409409', 'Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-yl)-1H-benzimidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro(2.4)hept-5-yl)carbonyl)-2-methylpropyl)-, methyl ester', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2, AldrichCPR', 'methyl N-[(1S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-6-azaspiro[2.4]heptane-6-carbonyl]-2-methyl-propyl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbama', 'Ledipasvir', 'Ledipasvir', '1256388-51-8']	888.413438	6.819980000000006	both	mcedrug	pluskal_fda_drugs_5005_G17_id
NEUSVAOJNUQRTM-UHFFFAOYSA-N	NEUSVAOJNUQRTM	CCCCCCCCCCCCCCCC[n+]1ccccc1	CCCCCCCCCCCCCCCC[n+]1ccccc1	CETYLPYRIDINIUM	['CETYLPYRIDINIUM', 'Cetylpyridinum', '7773-52-6', '1-hexadecylpyridinium', '1-hexadecylpyridin-1-ium', 'Hexadecylpyridinium', 'N-Hexadecylpyridinium', 'Ceepryn', 'Pyridinium, 1-hexadecyl-', 'UNII-CUB7JI0JV3', '5-20-05-00233 (Beilstein Handbook Reference)', 'CUB7JI0JV3', 'BRN 1431415', 'CHEBI:32914', 'CETYLPYRIDINIUM ION', 'CETYLPYRIDINIUM CATION', 'PYRIDINIUM, 1-HEXADECYL', 'Cetylpyridium', 'MLS002695907', 'SMR001398783', '1-Hexadecyl-pyridinium', 'Cetylpyridinium (DCF)', 'Spectrum_000116', 'starbld0000860', 'Spectrum2_000460', 'Spectrum3_000335', 'Spectrum4_000272', 'Spectrum5_000675', 'cid_8816', 'BSPBio_001969', 'KBioGR_000764', 'KBioSS_000556', '1-cetylpyridin-1-ium;bromide', 'DivK1c_000346', 'SCHEMBL122873', 'SPBio_000540', 'CETYLPYRIDINIUM [VANDF]', 'CHEMBL305906', 'CETYLPYRIDINIUM [WHO-DD]', 'DTXSID8047979', 'BDBM80992', 'KBio1_000346', 'KBio2_000556', 'KBio2_003124', 'KBio2_005692', 'KBio3_001189', 'NEUSVAOJNUQRTM-UHFFFAOYSA-', 'NEUSVAOJNUQRTM-UHFFFAOYSA-N', 'NINDS_000346', 'AKOS005410694', 'DB11073', 'IDI1_000346', 'QTL1_000018', 'NCGC00091023-02', 'NCGC00091023-03', 'NCGC00091023-04', 'NCGC00091023-05', 'SBI-0051276.P003', 'NS00006048', 'D07666', 'AB00053792_07', 'AB00053792_08', 'BRD-K87700323-003-03-6', 'Q27115152', 'InChI=1/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1', 'Cetylpyridinium (chloride)', '123-03-5', 'CETYLPYRIDINIUM', 'Cetylpyridinium (chloride)', '123-03-5']	304.299877	6.455400000000006	positive	mcedrug	pluskal_fda_drugs_5005_G17_id
HHZIURLSWUIHRB-UHFFFAOYSA-N	HHZIURLSWUIHRB	Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1	Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1	Nilotinib	['Nilotinib', '641571-10-0', 'Tasigna', 'AMN107', 'AMN 107', 'AMN-107', 'nilotinibum', 'Nilotinib free base', 'Nilotinib (AMN-107)', '4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl)benzamide', 'NSC-747599', '4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide', 'CHEBI:52172', 'HSDB 7842', 'UNII-F41401512X', 'MFCD09833716', '4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide', '4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide', 'CHEMBL255863', 'DTXSID5042663', 'F41401512X', 'EC 700-544-5', '641571-10-0 (free base)', 'NSC747599', 'NSC 747599', '4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzamide', '4-Methyl-N-(3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide', 'NILOTINIB (MART.)', 'NILOTINIB [MART.]', 'NILOTINIB (USP-RS)', 'NILOTINIB [USP-RS]', '4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-{(4-(pyridin-3-yl)pyrimidin-2-yl)amino}benzamide', 'benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-', 'N-(3-(3-(1H-Imidazolyl)propoxy)phenyl)-4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzamide', 'Nilotinib & its intermediates', '4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide', '4-METHYL-N-(3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)PHENYL)-3-((4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO)BENZAMIDE', 'Benzamide, 4-methyl-N-((3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-', 'BENZAMIDE, 4-METHYL-N-(3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)PHENYL)-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-', 'Nilotinib,AMN107,Tasigna;4-methyl-N-(3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)benzamide', 'SMR002544680', 'Nilotinib [USAN]', 'C28H22F3N7O', 'Nilotinib [USAN:INN:BAN]', 'Nilotinib- Bio-X', '3gp0', 'NILOTINIB [INN]', 'NILOTINIB [MI]', 'AMN 107 Base Form', 'Nilotinib (USAN/INN)', 'NILOTINIB [HSDB]', 'NILOTINIB [VANDF]', 'NILOTINIB [WHO-DD]', 'SCHEMBL7901', 'NILOTINIB [EMA EPAR]', 'MLS003915611', 'MLS006010160', 'GTPL5697', 'DTXCID3022663', 'L01XE08', 'BCPP000149', 'HMS3244A13', 'HMS3244A14', 'HMS3244B13', 'HMS3295A23', 'HMS3654M07', 'HMS3748E11', 'BCP01367', 'EX-A8380', 'AC-647', 'BDBM50237710', 'NSC800804', 's1033', 'AKOS005063561', 'BCP9000989', 'CCG-264784', 'CS-0102', 'DB04868', 'NSC-800804', 'SB17315', 'NCGC00183285-01', 'NCGC00183285-03', 'NCGC00183285-04', 'NCGC00183285-09', 'NCGC00183285-15', '4-Methyl-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide', '4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)-phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide', 'AS-16214', 'BN164654', 'HY-10159', 'SY024415', 'AM20090651', 'NS00000665', 'SW218083-2', 'D08953', 'N-8207', 'AB01273978-01', 'AB01273978-02', 'AB01273978_03', 'EN300-7381984', 'A834657', 'Q412327', 'SR-01000931150', 'Q-101348', 'SR-01000931150-2', 'BRD-K81528515-001-04-7', 'Z1741976994', '1353151-22-0', '4-Methyl-N-[3-(4-methyl-1-imidazolyl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridyl)-2-pyrimidyl]amino]benzamide', '4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide', '4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4 -pyridin-3-ylpyrimidin-2-yl)amino]benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino] benzamide', '4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-(3-pyridyl)pyrimidin-2-yl]amino]benzamide', 'Benzamide, 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-', 'Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]- (9CI)', 'Nilotinib (monohydrochloride monohydrate)', '923288-90-8', 'Nilotinib', 'Nilotinib (monohydrochloride monohydrate)', '923288-90-8']	529.183793	4.4251400000000025	both	mcedrug	pluskal_fda_drugs_5005_G18_id
PIDFDZJZLOTZTM-KHVQSSSXSA-N	PIDFDZJZLOTZTM	COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(C2CCC(c3ccc(NC(=O)C4CCCN4C(=O)C(NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C	Ombitasvir	"['Ombitasvir', '1258226-87-7', 'ABT-267', 'Ombitasvir(ABT-267)', 'ABT267', 'CHEBI:85183', 'ABT 267', 'Ombitasvir (USAN)', ""L-Prolinamide, 2,2'-[[(2S,5S)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl-"", 'OMBITASVIR [USAN]', '2302768XJ8', ""Carbamic acid, N,N'-(((2S,5S)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)bis(4,1-phenyleneiminocarbonyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester"", ""L-Prolinamide,2,2'-(((2S,5S)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)di-4,1-phenylene)bis(N-(methoxycarbonyl)-L-valyl-"", 'dimethyl ([(2S,5S)-1-(4-tert-butylphenyl)pyrrolidine-2,5-diyl]bis{(4,1-phenylene)carbamoyl(2S)pyrrolidine-2,1-diyl[(2S)-3-methyl-1-oxobutane-1,2-diyl]})biscarbamate', 'Methyl ((S)-1-((S)-2-((4-((2S,5S)-1-(4-(tert-butyl)phenyl)-5-(4-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidine-2-carboxamido)phenyl)pyrrolidin-2-yl)phenyl)carbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate', 'methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Ombitasvir [INN]', 'Ombitasvir [USAN:INN]', 'UNII-2302768XJ8', 'OMBITASVIR [MI]', 'OMBITASVIR [VANDF]', 'OMBITASVIR [WHO-DD]', 'SCHEMBL8542284', 'CHEMBL3127326', 'OMBITASVIR [ORANGE BOOK]', 'GTPL11272', 'AMY6935', 'C50H67N7O8', 'DTXSID201027920', 'EX-A5846', 'VIEKIRAX COMPONENT OMBITASVIR', 'BDBM50453112', 's5403', 'AKOS025396425', 'CCG-270561', 'CS-5330', 'DB09296', 'OMBITASVIR COMPONENT OF VIEKIRAX', 'compound 38 [PMID: 24400777]', 'NCGC00510316-01', 'NCGC00510316-02', 'HY-13997', 'C72037', 'D10576', 'EN300-20352138', 'Technivie (ombitasvir  + paritaprevir  + ritonavir)', 'Q19598175', 'methyl N-[(1S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate', 'methyl N-[(2S)-1-[(2S)-2-({4-[(2S,5S)-1-(4-tert-butylphenyl)-5-{4-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-amido]phenyl}pyrrolidin-2-yl]phenyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Ombitasvir', 'Ombitasvir', '1258226-87-7']"	893.505112	6.381140000000008	both	mcedrug	pluskal_fda_drugs_5005_G18_id
QPCDCPDFJACHGM-UHFFFAOYSA-N	QPCDCPDFJACHGM	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	Pentetic acid	"['Pentetic acid', 'diethylenetriaminepentaacetic acid', '67-43-6', 'DTPA', 'Detapac', 'Detarex', 'Titriplex V', 'Perma kleer', 'Monaquest CAI', 'Hamp-Ex Acid', 'Penthanil', 'Dabeersen 503', 'CHEL 330 acid', 'Diethylenetriamine Pentaacetic Acid', 'Pentacarboxymethyldiethylenetriamine', 'Chel DTPA', 'Dissolvine D', 'Acidum penteticum', 'H5dtpa', '(Diethylenetrinitrilo)pentaacetic acid', 'Pentetate', 'Penthamil', 'Acido pentetico', 'Acide pentetique', ""Diethylenetriamine-N,N,N',N'',N''-pentaacetic acid"", 'DTP-A', '1,1,4,7,7-Diethylenetriaminepentaacetic acid', 'DETPA', 'NSC 7340', 'Diethylene triamine pentaacetic acid', 'Glycine, N,N-bis(2-(bis(carboxymethyl)amino)ethyl)-', 'Monaquest', 'Diethylenetriaminepentacetic acid', '2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid', 'NSC-7340', 'EINECS 200-652-8', 'UNII-7A314HQM0I', '3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)-', 'BRN 1810219', 'NANODTPA', '7A314HQM0I', 'Acide pentetique [INN-French]', 'Acido pentetico [INN-Spanish]', 'Acidum penteticum [INN-Latin]', 'N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine', 'N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine', 'DTXSID2023434', 'CHEBI:35739', 'Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-', 'NSC7340', '(Diethylenetriamine)pentaacetic acid', 'Chel 330', 'Acetic acid, ((carboxymethylimino)bis(ethylenenitrilo))tetra-', 'MFCD00004289', 'N,N-Bis(2-(bis(carboxymethyl)amino)ethyl)glycine', 'N,N-Bis(2-(bis-(carboxymethyl)amino)ethyl)-glycine', ""2,2'-(Carboxymethylimino)bis(ethyliminodiessigsaeure)"", 'NANODTPA COMPONENT DTPA', ""Acetic acid, 2,2',2'',2'''-(((carboxymethyl)imino)bis(2,1-ethanediylnitrilo))tetrakis-"", 'DTXCID603434', '(((Carboxymethyl)imino)bis(ethylenenitrilo))tetraacetic acid', 'EC 200-652-8', 'diethylenetriaminepentaacetate', '4-04-00-02454 (Beilstein Handbook Reference)', ""N,N,N',N'',N''-diethylenetriaminepentaacetic acid"", 'Pentetic acid [USAN:USP:INN:BAN]', 'Diethylenetriaminepentaacetic acid;DTPA', 'NANODTPA ZN-DTPA COMPONENT DTPA', 'CAS-67-43-6', 'NANO-DTPA CAPSULE COMPONENT DTPA', 'NCGC00015360-05', '2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetic acid', 'Pentaind', ""2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid"", 'PENTETIC ACID (II)', 'PENTETIC ACID [II]', 'N,N-Bis(2-[bis(carboxymethyl)amino]ethyl)glycine', 'Penthamil (VAN)', 'PENTETIC ACID (MART.)', 'PENTETIC ACID [MART.]', 'Acide pentetique (INN-French)', 'Acido pentetico (INN-Spanish)', 'Acidum penteticum (INN-Latin)', 'PENTETIC ACID (USP-RS)', 'PENTETIC ACID [USP-RS]', '[[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic acid', '[[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]', 'Pentetic acid (USAN:USP:INN:BAN)', 'PENTETIC ACID (USP MONOGRAPH)', 'PENTETIC ACID [USP MONOGRAPH]', 'Diethylenetriaminepentaacetic acid, 99%', ""2,2',2'',2'''-((((Carboxymethyl)azanediyl)bis(ethane-2,1-diyl))bis(azanetriyl))tetraacetic acid"", 'SR-01000075826', 'Acetic acid, [(carboxymethylimino)bis(ethylenenitrilo)]tetra-', 'pentetic-acid', '(((carboxymethyl)imino)bis(1,2-ethanediylnitrilo)tetraacetic acid)', 'Diethylenetriaminepentaaceticacid', ""Acetic acid, 2,2',2'',2'''-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-"", 'Pentaacetic Acid, Diethylenetriamine', 'Penta(carboxymethyl)diethylenetriamine', 'Pentetic acid; DTPA', 'N-Carboxymethyliminobis(ethylenenitrilo)tetra(acetic acid)', 'Plexene D (Salt/Mix)', 'Syntron C (Salt/Mix)', 'Kiresuto P (Salt/Mix)', 'Tetralon B (Salt/Mix)', 'Prestwick0_000941', 'Prestwick1_000941', 'Prestwick2_000941', 'Prestwick3_000941', 'Lopac-D-6518', 'PENTETATE [VANDF]', 'Chel 330 (Salt/Mix)', 'CHEMBL780', 'Pentetic acid (USP/INN)', 'PENTETIC ACID [MI]', 'PENTETIC ACID [INN]', 'Lopac0_000431', 'SCHEMBL17138', 'BSPBio_000902', 'PENTETIC ACID [INCI]', 'PENTETIC ACID [USAN]', 'PENTETIC ACID [VANDF]', 'SPBio_003061', 'BPBio1_000994', 'PENTETIC ACID [WHO-DD]', '(Carboxymethylimino)bis(ethylenenitrilo)tetraacetic acid', 'V09AX01', 'V09CA01', 'BDBM610684', 'HMS1570N04', 'HMS2094E03', 'HMS2097N04', 'HMS3261G04', 'HMS3714N04', 'Pharmakon1600-01506082', 'HY-B1335', 'US10624871, Compound 12', 'Tox21_110131', 'Tox21_500431', 'AC-333', 'NSC759314', 's4824', 'WLN: QV1N1VQ2N1VQ2N1VQ1VQ', 'AKOS005446652', 'Tox21_110131_1', 'CCG-204523', 'DB14007', 'LP00431', 'NSC-759314', 'SDCCGSBI-0050416.P003', 'NCGC00015360-01', 'NCGC00015360-02', 'NCGC00015360-03', 'NCGC00015360-04', 'NCGC00015360-06', 'NCGC00015360-08', 'NCGC00015360-09', 'NCGC00015360-12', 'NCGC00093852-01', 'NCGC00093852-02', 'NCGC00093852-03', 'NCGC00261116-01', 'VS-01284', 'SBI-0050416.P002', '1,4,7,7-Diethylenetriaminepentaacetic acid', 'AB00375916', 'CS-0013088', 'D0504', 'EU-0100431', 'FT-0624901', 'NS00007493', 'D 6518', 'D05422', 'Diethylenetriaminepentaacetic acid, p.a., 99%', 'EN300-199939', 'AB00375916-04', 'AB00375916_05', 'DIETHYLENETRIAMINE PENTAACETIC ACID [VANDF]', ""Diethylenetriamine-N,N',N'',N''-pentaacetic acid"", ""diethylenetriamine-n,n,n',n',n''-pentaacetic acid"", 'Glycine,N-bis[2-[bis(carboxymethyl)amino]ethyl]-', 'Q416487', 'N,N-bis {2-[bis(carboxymethyl)amino]ethyl}glycine', 'SR-01000075826-1', 'SR-01000075826-4', 'BRD-K40621224-001-01-8', 'Diethylenetriaminepentaacetic acid, >=98% (titration)', 'Diethylenetriaminepentaacetic acid, >=99% (titration)', 'N, {N-Bis[2-[bis(carboxymethyl)amino]ethyl]glycine}', 'Glycine, {N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-}', '3,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)-', ""DIETHYLENETRIAMINE- N,N,N',N',N''-PENTAACETIC ACID"", ""DTPA, Diethylenetriamine-N,N,N',N'',N''-pentaacetic acid"", '(((Carboxymethyl)imino)bis(ethylenenitrilo))-tetraacetic acid', '{[[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic} acid', 'Acetic acid, {[(carboxymethylimino)bis(ethylenenitrilo)]tetra-}', 'Pentetic acid, United States Pharmacopeia (USP) Reference Standard', ""Acetic acid,2',2'',2'''-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-"", '1004765-76-7', ""2,2',2'',2'''-(2,2'-(carboxymethylazanediyl)bis(ethane-2,1-diyl)bis(azanetriyl))tetraacetic acid"", 'Pentetic acid', 'Pentetic acid', '67-43-6']"	393.138344	-2.684599999999993	both	mcedrug	pluskal_fda_drugs_5005_G18_id
LVDKZNITIUWNER-UHFFFAOYSA-N	LVDKZNITIUWNER	O=[N+]([O-])C(Br)(CO)CO	O=[N+]([O-])C(Br)(CO)CO	bronopol	['bronopol', '52-51-7', '2-Bromo-2-nitro-1,3-propanediol', '2-Bromo-2-nitropropane-1,3-diol', 'Bronosol', 'Bronocot', 'Bronidiol', 'Bronopolu', 'Bronotak', 'Lexgard bronopol', 'Onyxide 500', 'Bronopolum', '1,3-Propanediol, 2-bromo-2-nitro-', '2-Nitro-2-bromo-1,3-propanediol', 'Caswell No. 116A', 'BNPD', 'MFCD00007390', 'beta-Bromo-beta-nitrotrimethyleneglycol', 'NSC 141021', 'Bronopolum [INN-Latin]', 'HSDB 7195', 'EINECS 200-143-0', 'UNII-6PU1E16C9W', 'EPA Pesticide Chemical Code 216400', 'NSC-141021', 'BRN 1705868', '6PU1E16C9W', 'DTXSID8024652', 'CHEBI:31306', 'AI3-61639', '2-Bromo-2-nitropropan-1,3-diol', 'DTXCID904652', 'EC 200-143-0', 'C3H6BrNO4', 'NCGC00164057-01', 'Bronopolum (INN-Latin)', 'BRONOPOL (MART.)', 'BRONOPOL [MART.]', 'Bronopolu [Polish]', 'Bioban', 'Myacide AS', 'Myacide AS plus', 'Myacide BT', 'CAS-52-51-7', 'Bronopol [INN:BAN:JAN]', 'Myacide Pharma BP', 'Canguard 409', 'BNPK', 'Nalco 92RU093', 'UN3241', 'Remain Silver', 'Remain Gold', 'Bronopol solution', 'Gold-Bloc', 'Soft Tuch', '2-Bronopol', 'Gil Sani-Guard', 'Bronopol Teat Dip', 'QM Gold', 'Ultra-Soft Barrier', '2-bromo-2-nitro-propane-1,3-diol', '1,2-Bromo-2-nitropropane-1,3-diol', 'Medic Booster Barrier', 'Bronopol (JAN/INN)', 'BRONOPOL [HSDB]', 'BRONOPOL [INN]', 'BRONOPOL [JAN]', 'BRONOPOL [MI]', 'BRONOPOL [VANDF]', 'WLN: WNXE1Q1Q', '1, 2-bromo-2-nitro-', '2-Bromo-2-nitropropane-1,3-diol (Bronopol)', 'BRONOPOL [WHO-DD]', 'SCHEMBL23260', 'TDX-84', 'Bioban BNPD-40 (Salt/Mix)', 'CHEMBL1408862', 'SCHEMBL16556987', 'LVDKZNITIUWNER-UHFFFAOYSA-', 'AMY8948', '2-Bromo-2-nitropropane-1,3-diol [UN3241] [Flammable Solid]', 'HY-B1217', 'Tox21_112079', 'Tox21_300126', 'BDBM50248122', 'NSC141021', 's4553', '2-bromanyl-2-nitro-propane-1,3-diol', 'AKOS003606838', 'CCG-213823', 'CS-4699', 'DB13960', 'AST Inc. PRO-4 BARRIER TEAT DIP', 'USEPA/OPP Pesticide Code: 216400', 'NCGC00164057-02', 'NCGC00164057-03', 'NCGC00253984-01', 'AS-11889', '2-Bromo-2-nitro-1,3-propanediol, 98%', 'AST Inc. PRO-4 SANITIZING TEAT DIP', '.beta.-Bromo-.beta.-nitrotrimethyleneglycol', 'B1247', 'Bronopol, PESTANAL(R), analytical standard', 'NS00003792', 'SFP INC. TD-44 SANITIZING TEAT DIP', 'D01577', 'E85247', 'EN300-141420', 'AB01563195_01', '2-BROMO-2-NITROPROPANE-1,3-DIOL [INCI]', 'A829125', 'SR-01000944249', 'Q-200765', 'Q2462902', 'SR-01000944249-1', 'SFP INC. TD-44 BARRIER SANITIZING POST TEAT DIP', 'InChI=1/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2', 'bronopol', 'Bronopol', '52-51-7']	198.94802	-0.6611	negative	mcedrug	pluskal_fda_drugs_5005_G18_id
GUHPRPJDBZHYCJ-UHFFFAOYSA-N	GUHPRPJDBZHYCJ	CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1	CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1	tiaprofenic acid	['tiaprofenic acid', '33005-95-7', 'Surgam', 'Tiaprofensaeure', '2-(5-benzoylthiophen-2-yl)propanoic acid', 'Acido tiaprofenico', 'Acide tiaprofenique', 'Acidum tiaprofenicum', '5-Benzoyl-alpha-methyl-2-thiopheneacetic acid', '2-(5-Benzyl-2-thienyl)propionsaeure', 'tiaprofen', '2-[5-(phenylcarbonyl)-2-thienyl]propanoic acid', 'Acide tiaprofenique [INN-French]', 'Acido tiaprofenico [INN-Spanish]', 'Acidum tiaprofenicum [INN-Latin]', 'RU 15060', 'FC 3001', 'Tiaprofenate', 'Suralgan', 'alpha-methyl-5-benzoyl-2-thienylacetic acid', 'CHEBI:32221', '5-benzoyl-alpha-methylthiophene-2-acetic acid', '1LS1T6R34C', 'DTXSID5023665', '2-(5-Benzoyl-2-thienyl)propanoic acid', 'RU-15060', '2-(5-Benzoyl-thiophen-2-yl)-propionic acid', '5-Benzoyl-.alpha.-methyl-2-thiopheneacetic acid', 'DTXCID303665', 'Surgam SA', 'EINECS 251-329-3', 'BRN 1380662', 'UNII-1LS1T6R34C', 'Tiaprofenic acid; (2RS)-2-(5-Benzoylthiophen-2-yl)propanoic acid', 'NCGC00016815-01', 'Prestwick_814', 'CAS-33005-95-7', '2-(5-Benzoylthiophen-2-yl)propanoicacid', 'Prestwick0_000496', 'Prestwick1_000496', 'Prestwick2_000496', 'Prestwick3_000496', 'Epitope ID:131796', '2-Thiopheneacetic acid, 5-benzoyl-alpha-methyl-', 'SCHEMBL25639', 'BSPBio_000391', '2-Thiopheneacetic acid, 5-benzoyl-.alpha.-methyl-', '5-18-08-00405 (Beilstein Handbook Reference)', 'MLS002153845', 'TIAPROFENIC ACID [MI]', 'SPBio_002312', 'TIAPROFENIC ACID [INN]', 'TIAPROFENIC ACID [JAN]', 'BPBio1_000431', 'CHEMBL365795', 'TIAPROFENIC ACID [MART.]', 'TIAPROFENIC ACID [WHO-DD]', 'BDBM223313', 'HMS1569D13', 'HMS2096D13', 'HMS2230E19', 'HMS3372D06', 'HMS3713D13', 'AMY17789', 'EX-A4101', 'Tox21_110627', 'MFCD00866089', 's5661', '(5-benzoyl-2-thienyl)-propionic acid', 'AKOS015969058', 'TIAPROFENIC ACID [EP IMPURITY]', 'Tox21_110627_1', 'AC-8970', 'CCG-220496', 'DB01600', 'TIAPROFENIC ACID [EP MONOGRAPH]', 'NCGC00179573-03', 'AS-77449', 'SMR001233207', '2-(5-Benzoyl-2-thienyl)propanoic acid #', '2-(5-Benzoylthiophen-2-yl)propionic Acid', 'alpha-(5-benzoyl-2-thienyl)propionic acid', '5-benzoyl-|A-methyl-2-Thiopheneacetic acid', 'HY-106579', 'CS-0026096', 'FT-0675220', 'NS00009970', 'T3175', '(RS)-2-(5-benzoyl-2-thienyl)propanoic acid', 'D01325', 'EN300-7382798', 'Q419926', 'SR-01000841193', '2-(5-Benzoyl-2-thienyl)propanoic acid, AldrichCPR', 'J-018971', 'SR-01000841193-2', 'BRD-A72988804-001-03-8', 'ethyl( inverted exclamation markA)-1-[1-(4-fluorophenyl)ethyl]-1H-imidazole-4-carboxylate', 'tiaprofenic acid', 'Tiaprofenic acid', '33005-95-7']	260.050715	3.003070000000001	missing	mcedrug	pluskal_fda_drugs_5005_G18_id
QCDFBFJGMNKBDO-UHFFFAOYSA-N	QCDFBFJGMNKBDO	Oc1c(I)cc(Cl)c2cccnc12	Oc1c(I)cc(Cl)c2cccnc12	clioquinol	['clioquinol', '130-26-7', '5-Chloro-7-iodoquinolin-8-ol', 'Iodochlorhydroxyquin', 'Chinoform', 'Chloroiodoquin', '5-Chloro-7-iodo-8-quinolinol', '5-Chloro-8-hydroxy-7-iodoquinoline', 'Chloroiodoquine', 'Vioform', 'Iodochloroxyquinoline', 'Cliquinol', 'Iodochlorohydroxyquinoline', 'Chlorojodochin', 'Enteroquinol', 'Iodochloroquine', 'Iodochloroxine', 'Iodoenterol', '7-Iodo-5-chloroxine', 'Entero-Vioform', 'Iodochlorhydroxyquinoline', '5-Chloro-7-iodo-8-hydroxyquinoline', 'Iodoxyquinoline', 'Alchloquin', 'Barquinol', 'Budoform', 'Cifoform', 'Dermaform', 'Dioquinol', 'Domeform', 'Eczecidin', 'Enteroseptol', 'Enterozol', 'Enterseptol', 'Entrokin', 'Iodenterol', 'Lekosept', 'Mycoquin', 'Quinambicide', 'Quinoform', 'Rheaform', 'Amebil', 'Amoenol', 'Bactol', 'Emaform', 'Nioform', 'Rometin', 'Entero-Bioform', 'Iodochlorohydroxyquin', 'Hi-Enterol', 'Iodochlorhydroxyquinol', 'Hydriodide-enterol', 'Quin-O-Creme', 'Entero-Septol', 'Enterum locorten', '5-Chloro-7-iodo-quinolin-8-ol', 'Domeform-HC', '8-Quinolinol, 5-chloro-7-iodo-', '7-Iodo-5-chloro-8-hydroxyquinoline', 'Clioquinolum', 'Chloro-8-hydroxyiodoquinoline', 'Quinoform (antiseptic)', 'Vioform n.n.r.', 'Quinoline, chloro-8-hydroxyiodo-', '5-Chlor-7-jod-8-hydroxy-chinolin', 'Rheaform boluses', 'iodochlorhydroxyquinolone', 'NSC-3531', 'Chinoformum', 'Cliochinolum', 'MFCD00006787', '7BHQ856EJ5', 'Enterovalodon', 'Alioform', 'DTXSID7022837', 'Enteritan', 'Jodchloroxychinolinum', 'Oralcer', 'CHEBI:74460', 'Corque', 'Cortin', 'Iodo', 'Iodochloroxychinolinum', 'Cremo-quin', 'Entero-bio form', 'Entero-Vioformio', 'Ala-Quin', 'UAD Lotion', 'NSC-74938', 'NCGC00016391-05', 'Cliochinolo', 'CAS-130-26-7', 'Cliochinolo [DCIT]', 'TG2-36-2', 'Caswell No. 193', 'Formtone-HC', 'Quinoform (VAN)', 'Clioquinolum [INN-Latin]', 'DTXCID502837', 'loquinol', 'Vioformio', 'Hi-eneterol', 'Iodochlorhydroxyquin Cream', 'Vioform-Hydrocortisone Mild', 'SMR000058282', 'Rheaform Boluses (Veterinary)', 'CCRIS 6050', 'HSDB 6843', '5-Chlor-7-jod-8-hydroxy-chinolin [German]', 'SR-01000002987', 'NSC 3531', 'EINECS 204-984-4', 'EPA Pesticide Chemical Code 024001', 'BRN 0153637', 'UNII-7BHQ856EJ5', 'Linolasept', 'Clioquinol [USP:INN:BAN]', 'Cloquinol', 'AI3-16451', 'Clioquinol (CQ)', 'component of Hyquin', 'NSC 74938', 'Nystaform (Salt/Mix)', 'Clioquinol (USP/INN)', 'CLIOQUINOL [INN]', 'component of Formtone-HC', 'component of Heb-Cort V', 'Prestwick0_000886', 'Prestwick1_000886', 'Prestwick2_000886', 'Prestwick3_000886', 'CLIOQUINOL [HSDB]', 'Formtone-HC (Salt/Mix)', 'CLIOQUINOL [VANDF]', 'CHEMBL497', 'EC 204-984-4', 'cid_2788', 'CLIOQUINOL [MART.]', 'SCHEMBL3967', 'CLIOQUINOL [USP-RS]', 'CLIOQUINOL [WHO-DD]', 'NCIOpen2_009062', 'PBT-1', 'Oprea1_438281', 'BSPBio_000672', 'BSPBio_002466', '5-21-03-00294 (Beilstein Handbook Reference)', 'ksc-8-192', 'MLS000069389', 'MLS002454410', 'SPECTRUM1505114', 'SPBio_002891', 'BPBio1_000740', 'CLIOQUINOL [ORANGE BOOK]', 'component of Hyquin (Salt/Mix)', 'BDBM32188', 'IODOCHLORHYDROXYQUIN [MI]', 'CLIOQUINOL [EP MONOGRAPH]', 'NSC3531', 'WLN: T66 BNJ GG II JQ', 'CLIOQUINOL [USP MONOGRAPH]', 'HMS1570B14', 'HMS1648J07', 'HMS2093I12', 'HMS2097B14', 'HMS2230I20', 'HMS3372J20', 'HMS3714B14', 'KUC105859N', 'Pharmakon1600-01505114', 'component of Cort-Quin (Salt/Mix)', 'Tox21_110416', 'Tox21_200291', 'NSC759822', 'NYSTAFORM COMPONENT CLIOQUINOL', 's4601', '5-chloro-8-hydroxy-7-iodo-quinoline', 'component of Heb-Cort V (Salt/Mix)', 'AKOS000120779', 'Tox21_110416_1', 'AC-6792', 'CCG-213339', 'DB04815', 'FD10468', 'NSC-759822', 'CLIOQUINOL COMPONENT OF NYSTAFORM', 'SMP1_000073', 'IODOCHLORHYDROXYQUIN [GREEN BOOK]', 'NCGC00016391-01', 'NCGC00016391-02', 'NCGC00016391-03', 'NCGC00016391-04', 'NCGC00016391-06', 'NCGC00016391-07', 'NCGC00016391-08', 'NCGC00016391-09', 'NCGC00016391-10', 'NCGC00016391-13', 'NCGC00021665-03', 'NCGC00021665-04', 'NCGC00021665-05', 'NCGC00257845-01', 'S4601 5-Chloro-8-hydroxy-7-iodoquin', 'AS-14597', 'BC167259', 'HY-14603', 'SY051234', 'SBI-0206782.P001', 'AB00384254', 'NS00008116', '4-stearylamino-phenyl-trimethylam. metilsulf.', 'EN300-20836', 'Clioquinol, VETRANAL(TM), analytical standard', 'component of Vioform-Hydrocortisone (Salt/Mix)', 'D03538', 'AB00384254_17', '5-Chloro-7-iodo-8-quinolinol, >=95.0% (HPLC)', 'CU-01000000767-2', 'Q-200875', 'Q5134338', 'SR-01000002987-2', 'SR-01000002987-3', 'SR-01000002987-4', 'BRD-K09255212-001-04-2', 'Z104483432', 'Clioquinol, British Pharmacopoeia (BP) Reference Standard', 'Clioquinol, European Pharmacopoeia (EP) Reference Standard', 'Clindamycin phosphate, Antibiotic for Culture Media Use Only', 'Clioquinol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13', '5-Chloro-7-iodo-8-hydroxyquinoline; 5-Chloro-7-iodo-8-quinolinol; 5-Chloro-8-hydroxy-7-iodoquinoline; 5-Chloro-7-iodoquinolin-8-ol; Chloroiodeoquim; Iodochlorhydroxyquin', 'CQL', 'clioquinol', 'Clioquinol', '130-26-7']	304.910439	2.30757	positive	mcedrug	pluskal_fda_drugs_5005_G18_id
BCEHBSKCWLPMDN-MGPLVRAMSA-N	BCEHBSKCWLPMDN	CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1	C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1	Voriconazole	['Voriconazole', '137234-62-9', 'Vfend', 'UK-109496', '(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', '(+/-)-Voriconazole', 'Voriconazol', 'Voriconazolum', 'Vorikonazole', 'Voriconazole Vfend', 'UK-109,496', '(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol', 'DRG-0301', 'UK 109496', 'Voriconzole', 'VFEND I.V.', 'UNII-JFU09I87TR', 'JFU09I87TR', 'NSC-759888', '4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaS)-', 'VCZ', 'CHEBI:10023', 'MFCD00905717', 'Voriconazole, (+/-)-', 'CHEMBL638', 'USG4B1CD29', 'CPD000466350', 'C16H14F3N5O', '(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol', 'VRC', 'DTXSID5046485', 'NSC 759888', '173967-54-9', '188416-29-7', 'VORICONAZOLE (MART.)', 'VORICONAZOLE [MART.]', '(2R,3S)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-((1H)-1,2,4-triazol-1-yl)-butan-2-ol', '(alphaR,betaS)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol', '4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (R-(R*,S*))-', 'VORICONAZOLE (USP-RS)', 'VORICONAZOLE [USP-RS]', 'Voriconazole [USAN:INN:BAN]', 'VORICONAZOLE (EP MONOGRAPH)', 'VORICONAZOLE [EP MONOGRAPH]', 'VORICONAZOLE (USP MONOGRAPH)', 'VORICONAZOLE [USP MONOGRAPH]', 'SMR000466350', 'Vfend (TN)', 'DTXCID3026485', 'Voriconazole; (2R,3S)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', 'Voriconazole- Bio-X', '(alphaR,betaS)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol', 'Voriconazole in combination with MGCD290', 'VORICONAZOLE [MI]', 'VORICONAZOLE [INN]', 'VORICONAZOLE [JAN]', 'UNII-USG4B1CD29', 'VORICONAZOLE [USAN]', 'VORICONAZOLE [VANDF]', 'SCHEMBL36233', '2R,3S-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', 'MLS000759464', 'MLS001424082', 'MLS006010028', 'VORICONAZOLE [WHO-DD]', 'VORICONAZOLE [EMA EPAR]', 'Voriconazole (JP17/USP/INN)', 'AMY8903', 'J02AC03', 'Voriconazole, >=98% (HPLC)', 'BCPP000019', 'DTXSID201019420', 'HMS2051N09', 'HMS3260M22', 'HMS3713F12', 'Pharmakon1600-01502346', 'VORICONAZOLE [ORANGE BOOK]', '(2R,3S/2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', 'Tox21_500150', 'Voriconazole 2.0 mg/ml in Methanol', 'AC-823', 'BDBM50333117', 'NSC759888', 's1442', 'AKOS005145705', 'CCG-100941', 'CS-1227', 'DB00582', 'HY-W337569', 'KS-1157', 'NC00191', 'NCGC00164622-04', 'NCGC00164622-06', 'NCGC00164622-17', 'NCGC00260835-01', '4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaS)-rel-', 'BV164532', 'HY-76200', '( inverted exclamation markA)-Voriconazole', 'CS-0448910', 'NS00007182', 'SW197571-2', 'V0116', 'C07622', 'D00578', 'EN300-119515', 'AB00639948-04', 'AB00639948-06', 'AB00639948_07', 'AB00639948_08', 'Voriconazole, VETRANAL(TM), analytical standard', 'A807215', 'Q412236', 'J-006986', 'Z1521553720', 'Voriconazole, European Pharmacopoeia (EP) Reference Standard', 'Voriconazole, United States Pharmacopeia (USP) Reference Standard', '(2R,3S)-2,3-bis(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', '2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl) butan-2-ol', '4-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methylene]-1-oxo-1,3-thiazolidin-5-one', 'Voriconazole, Pharmaceutical Secondary Standard: Certified Reference Material', '(.ALPHA.R,.BETA.S)-A-(2,4-DIFLUOROPHENYL)-5-FLUORO-.BETA.-METHYL-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-4-PYRIMIDINEETHANOL', '(2R,3S)-2-(2,4-Difluoro-phenyl)-3-(5-fluoro-pyrimidin-4-yl)-1-[1,2,4]triazol-1-yl-butan-2-ol', '(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl) butan-2-ol', '(2R,3S)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol', '(2r,3s)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol', '2R,3S-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol-4-Pyrimidineethanol, ?-(2,4-difluorophenyl)-5-fluoro-?-methyl-?-(1H-1,2,4-triazol-1-ylmethyl)-,?(?R,?S)-', '4-PYRIMIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-5-FLUORO-.BETA.-METHYL-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (.ALPHA.R,.BETA.S)-REL-', '4-PYRIMIDINEETHANOL, A-(2,4-DIFLUOROPHENYL)-5-FLUORO-.BETA.-METHYL-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (.ALPHA.R,.BETA.S)-', 'Voriconazole', 'Voriconazole', '137234-62-9']	349.115045	2.06748	positive	mcedrug	pluskal_fda_drugs_5005_G18_id
KTEIFNKAUNYNJU-GFCCVEGCSA-N	KTEIFNKAUNYNJU	CC(Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	Crizotinib	['Crizotinib', '877399-52-5', 'PF-02341066', '(R)-crizotinib', 'PF-2341066', 'Xalkori', 'PF 2341066', '(R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', 'Crizotinib (PF-02341066)', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine', 'crizotinibum', 'PF 02341066', 'Crizotinib (PF-2341066)', 'UNII-53AH36668S', 'CHEBI:64310', 'PF2341066', '53AH36668S', 'NSC-756645', 'CHEMBL601719', 'DTXSID701009329', '877399-52-5 (free base)', 'NSC 756645', '3-[(1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-[1-(4-PIPERIDINYL)-1H-PYRAZOL-4-YL]PYRIDIN-2-AMINE', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine', 'CRIZOTINIB (MART.)', 'CRIZOTINIB [MART.]', '2-Pyridinamine, 3-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(4-piperidinyl)-1H-pyrazol-4-yl)-', '3-[(1r)-1-(2,6-Dichloro-3-Fluorophenyl)ethoxy]-5-(1-Piperidin-4-Yl-1h-Pyrazol-4-Yl)pyridin-2-Amine', '2-PYRIDINAMINE, 3-[(1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-[1-(4-PIPERIDINYL)-1H-PYRAZOL-4-YL]-', 'Xalkori (TN)', 'Crizotinib [USAN]', 'Crizotinib [USAN:INN]', '3-((1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)-5-(1-(PIPERIDIN-4-YL)-1H-PYRAZOL-4-YL)PYRIDIN-2-AMINE', 'VGH', 'Crizotinib- Bio-X', 'CRIZOTINIB [MI]', 'CRIZOTINIB [INN]', 'CRIZOTINIB [JAN]', 'CRIZOTINIB [VANDF]', 'CRIZOTINIB [WHO-DD]', 'SCHEMBL93829', 'PF-2341066,Crizotinib', 'Crizotinib (JAN/USAN/INN)', 'GTPL4903', 'CRIZOTINIB [ORANGE BOOK]', 'Crizotinib, >=98% (HPLC)', 'EX-A096', 'L01XE16', 'KTEIFNKAUNYNJU-GFCCVEGCSA-N', 'BCPP000116', 'DTXCID601436157', 'AMY10313', 'PF 2341066;(R)-3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', 'BDBM50306682', 'MFCD12407409', 'NSC749005', 'NSC749769', 'NSC800080', 'AKOS015901233', 'AKOS015995207', 'CCG-264803', 'DB08865', 'GS-6178', 'NSC-749005', 'NSC-749769', 'NSC-800080', 'NCGC00250400-01', 'NCGC00250400-02', 'NCGC00250400-09', 'NCGC00250400-12', 'BC164334', 'HY-50878', 'NS00072165', 'SW202555-3', 'MET Tyrosine Kinase Inhibitor PF-02341066', 'D09731', 'J-510370', 'Q5186964', 'BRD-K78431006-001-01-1', 'BRD-K78431006-001-03-7', '877399-52-5, 877399-53-6 (acetate)', 'Z2065417924', '3-(2,6-dichloro-3-fluorobenzyloxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', '(R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-am ine', '(R)-3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyra zol-4-yl]-2-pyridinamine', '3-[(R)-1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', 'Crizotinib (hydrochloride)', '1415560-69-8', 'Crizotinib', 'Crizotinib (hydrochloride)', '1415560-69-8']	449.118544	3.7599500000000026	positive	mcedrug	pluskal_fda_drugs_5005_G18_id
AAKJLRGGTJKAMG-UHFFFAOYSA-N	AAKJLRGGTJKAMG	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1	Erlotinib	['Erlotinib', '183321-74-6', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine', 'Tarceva', 'Erlotinib free base', 'OSI-774', '4-[(3-Ethynylphenyl)amino]-6,7-bis(2-methoxyethoxy)quinazoline', '4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-', 'erlotinibum', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine', 'UNII-J4T82NDH7E', 'J4T82NDH7E', 'CP358774', 'DTXSID8046454', 'Erlotinib, Free Base', 'HSDB 8082', 'OSI 744', 'CHEBI:114785', 'CP-358,774', '183321-74-6 (free base)', 'NSC 718781', 'CHEMBL553', 'RG-1415', '[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE', 'DTXCID6026454', 'CP-35877401', 'R 1415', 'R-1415', 'MFCD02089651', 'NCGC00164574-01', '[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine', 'Erlotinib(Tarceva)', 'OSI-744', '1429636-49-6', 'CAS-183321-74-6', 'Erlotinib [INN:BAN]', 'SR-05000001460', 'Erotinib', '(6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl)-(3-ethynylphenyl)amine', '(6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl)-(3-ethynyl-phenyl)-amine', 'nchembio866-comp3', 'Kinome_3317', 'n-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine monohydrochloride', 'ERLOTINIB [MI]', 'ERLOTINIB [VANDF]', 'ERLOTINIB [WHO-DD]', 'SCHEMBL8413', 'ERLOTINIB [EMA EPAR]', 'BDBM5446', 'cid_176870', 'GTPL4920', 'L01XE03', 'AAKJLRGGTJKAMG-UHFFFAOYSA-N', 'HMS2089F05', 'HMS3244M19', 'HMS3244M20', 'HMS3244N19', 'HMS3295A19', 'HMS3713C22', 'HMS3745M05', 'Tox21_112202', 'AC-399', 'NSC800097', 's7786', 'AKOS000282911', 'Tox21_112202_1', 'CCG-220420', 'CS-0620', 'DB00530', 'NSC-800097', 'Ro-508231', 'SB16916', 'NCGC00164574-03', 'NCGC00164574-05', 'NCGC00164574-06', 'NCGC00164574-14', 'NCGC00164574-25', 'AS-35132', 'BCB03_000783', 'BE164419', 'HY-50896', 'SY028059', 'AM20090621', 'NS00006169', 'R1415', 'EN300-708808', 'K00241', 'AB01273955-01', 'AB01273955-02', 'AB01273955-03', 'Q418369', 'SR-05000001460-1', 'SR-05000001460-2', 'SR-05000001460-3', 'SR-05000001460-6', 'BRD-K70401845-003-04-7', 'Z2588038919', 'Erlotinib', 'Erlotinib', '183321-74-6']	393.168856	1.2359300000000002	both	mcedrug	pluskal_fda_drugs_5005_G19_id
VGKDLMBJGBXTGI-SJCJKPOMSA-N	VGKDLMBJGBXTGI	CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21	CN[C@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc21	sertraline	['sertraline', '79617-96-2', '(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine', 'Sertralina', 'Sertralinum', '(+)-Sertraline', 'Sertralinum [Latin]', 'Cp 51974', 'cis-(+)-sertraline', '(1S,4S)-sertraline', 'QUC7NX6WMB', 'UNII-QUC7NX6WMB', 'HSDB 7037', '(1S-cis)-1,2,3,4-Tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine', 'Sertraline (INN)', 'BRN 5753709', 'CHEBI:9123', 'CHEMBL809', 'DTXSID6023577', 'Sertralina [Spanish]', 'Sertralinum (Latin)', 'CP-519741', 'SERTRALINE [INN]', 'Sertraline [INN:BAN]', '1-Naphthalenamine, 1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-, (1S-cis)-', '1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S,4S)-', 'TBA-2010_Sertraline_1', '(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine', '(R,R)-Sertraline', '79617-95-1', 'MLS001401398', 'C17H17Cl2N', 'SMR000596516', 'SRE', 'NCGC00092386-03', 'SMR000466298', 'Sertraline; 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S-cis)-; (+)-Sertraline; (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine; (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthaleneamine; CP 51974', 'SERTRALINE [MI]', 'Prestwick3_001014', 'Spectrum2_000493', 'Spectrum3_001079', 'Spectrum4_001232', 'SERTRALINE [HSDB]', 'SERTRALINE [VANDF]', 'SERTRALINE [WHO-DD]', 'BIDD:PXR0193', 'SCHEMBL28701', 'BSPBio_001167', 'BSPBio_002698', 'KBioGR_001724', 'cid_63009', 'MLS001195647', 'MLS002222308', 'BIDD:GT0768', 'REGID_for_CID_68617', 'SPBio_000385', 'BPBio1_001285', 'DTXCID203577', 'GTPL4798', 'BDBM79021', 'KBio3_001918', 'N06AB06', 'cp-51974', 'HMS2098K09', 'HMS2231I09', 'HMS3715K09', 'BDBM50028094', 'NCGC00092386', 'AKOS016842914', 'CCG-221014', 'DB01104', 'SDCCGSBI-0206734.P002', '1-Naphthalenamine,1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-, (1S-cis)-', 'NCGC00092386-04', 'NCGC00092386-05', 'NCGC00092386-06', 'NCGC00092386-07', 'NCGC00092386-08', 'NCGC00092386-09', 'NCGC00092386-10', 'NCGC00092386-12', 'NCGC00092386-27', 'AC-15639', 'SBI-0206734.P001', 'AB00514002', 'FT-0630872', 'NS00000030', 'C07246', 'D02360', 'EN300-150167', 'AB00514002_17', 'AB00514002_18', 'A839725', 'Q407617', 'SR-01000759296', 'SR-01000759296-5', 'BRD-K82036761-003-02-1', 'BRD-K82036761-003-07-0', 'BRD-K82036761-003-20-3', '[(1S,4S)-4-(3,4-dichlorophenyl)tetralin-1-yl]-methyl-amine;hydrochloride', 'syn-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine', '(1S-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-naphthalenamine', '(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride', '219736-80-8', 'Sertraline (hydrochloride)', '79559-97-0', 'sertraline', 'Sertraline (hydrochloride)', '79559-97-0']	305.073805	5.015470000000004	positive	mcedrug	pluskal_fda_drugs_5005_G19_id
KTEIFNKAUNYNJU-LBPRGKRZSA-N	KTEIFNKAUNYNJU	CC(Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	C[C@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	(S)-crizotinib	['(S)-crizotinib', '1374356-45-2', 'ent-crizotinib', '3-[(1s)-1-(2,6-Dichloro-3-Fluorophenyl)ethoxy]-5-(1-Piperidin-4-Ylpyrazol-4-Yl)pyridin-2-Amine', 'CHEMBL1825141', 'CHEBI:77555', '3-[(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine', '2-Pyridinamine, 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-', '3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine', 'S-CRIZOTINIB', '(S)-3-(1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)-5-(1-(PIPERIDIN-4-YL)-1H-PYRAZOL-4-YL)PYRIDIN-2-AMINE', 'crizotinib-(S)', 'GTPL7581', 'SCHEMBL14811801', 'KTEIFNKAUNYNJU-LBPRGKRZSA-N', 'EX-A5639', 'ZEC35645', 'BDBM50352564', 'NSC794690', 's7505', '(S)-Crizotinib, >=98% (HPLC)', 'AKOS025401749', 'CCG-269234', 'NSC-794690', 'NCGC00384190-02', 'NCGC00384190-03', 'AC-25088', 'AC-33076', 'MS-28158', 'HY-100549', 'CS-0019694', 'E98965', 'BRD-K40308497-001-02-0', 'Q27467066', 'Z1614070833', '(S)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-am ine', 'VHS', '(S)-crizotinib', '(S)-Crizotinib', '1374356-45-2']	449.118544	3.7599500000000026	positive	mcedrug	pluskal_fda_drugs_5005_G19_id
HZZVJAQRINQKSD-PBFISZAISA-N	HZZVJAQRINQKSD	O=C(O)C1C(=CCO)OC2CC(=O)N21	O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21	CLAVULANIC ACID	['CLAVULANIC ACID', 'Clavulanate', '58001-44-8', 'Acido clavulanico', 'Acide clavulanique', 'Clavulansaeure', 'Antibiotic MM 14151', 'acidum clavulanicum', 'MM 14151', '(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'BRL-14151', 'Serdaxin', 'Sodium Clavulanate', 'BRL 14151', 'Clavulanate acid', 'clavulonic acid', 'CHEBI:48947', 'Acidum clavulanicum [INN-Latin]', 'rx-10100', '(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'EINECS 261-069-2', '3008-B', 'BRN 0787059', 'Clavulanic acid (INN)', 'UNII-23521W1S24', 'CHEMBL777', '(Z)-(2R,5R)-3-(2-Hydroxyethyliden)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptan-2-carbonsaeure', '23521W1S24', 'DTXSID2022830', 'Clavulansaeure [INN]', '4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R-(2-alpha,3Z,5-alpha))-', 'CLAVULANIC ACID [INN]', 'CLAVULANATE LITHIUM', 'CLAVULANIC ACID (MART.)', 'CLAVULANIC ACID [MART.]', 'Acidum clavulanicum (INN-Latin)', 'Clavulox', 'Clavulinic Acid', 'Acide clavulanique [INN-French]', 'Acido clavulanico [INN-Spanish]', 'Clavulox (TN)', '(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', 'Clavulanic acid [INN:BAN]', 'Clavulanateacid', 'Clavulansaure', 'BRL14151', '4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R-(2alpha,3Z,5alpha))', 'Epitope ID:117130', 'CLAVULANATE [VANDF]', 'SCHEMBL6093', 'SCHEMBL34260', 'BSPBio_002430', 'CLAVULANIC ACID [MI]', 'DTXCID702830', 'GTPL11128', 'CLAVULANIC ACID [WHO-DD]', 'HY-A0256', 'BDBM50021959', 'AKOS016009164', 'DB00766', 'NCGC00188985-01', '4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R,3Z,5R)-', 'MS-23077', 'SBI-0206779.P001', 'CS-0017600', 'NS00068017', 'C06662', 'D07711', 'EN300-7431555', 'Q415709', '1365254-41-6', '4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3-(2-HYDROXYETHYLIDENE)-7-OXO-, (2R-(2.ALPHA.,3Z,5.ALPHA.))-', '4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3-(2-HYDROXYETHYLIDENE)-7-OXO-, (2R-(2alpha,3Z,5alpha))-', '66428-09-9', 'CLAVULANIC ACID', 'Clavulanic acid', '58001-44-8']	199.048072	-1.0956	negative	mcedrug	pluskal_fda_drugs_5005_G19_id
XMAYWYJOQHXEEK-OZXSUGGESA-N	XMAYWYJOQHXEEK	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	ketoconazole	['ketoconazole', '(+)-Ketoconazole', '65277-42-1', 'Xolegel', '142128-59-4', '(2R,4S)-ketoconazole', 'Kuric', 'CPD000058460', 'CHEMBL75', 'MFCD00058579', 'SMR000058460', 'MLS000069784', 'MLS001146934', '1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', 'DTXSID7029879', 'CHEBI:48336', '1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone', 'R-41400', '1-(4-(4-(((2R,4S)-2-((1H-IMIDAZOL-1-YL)METHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)ETHANONE', 'rac-trans-Ketoconazole', 'KTZ', 'SR-01000075626', 'SR-01000597381', 'DTXCID301437106', 'Ketoconazole (k)', '(+)-Ketoconazol', 'Ketoconazole,(S)', 'NCGC00016907-01', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'Prestwick_744', 'CAS-65277-42-1', 'Tocris-1103', 'Opera_ID_397', 'Prestwick0_000389', 'Prestwick1_000389', 'Prestwick2_000389', 'Prestwick3_000389', 'UPCMLD-DP138', 'SCHEMBL8407', 'Lopac0_000666', 'BSPBio_000577', 'Ethanone, 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-', 'MLS000758224', 'MLS001423987', 'MLS002207053', 'MLS002222255', 'BIDD:GT0696', 'US9150527, Ketoconazole', 'SPBio_002498', 'AMY917', 'BDBM8610', 'BPBio1_000635', 'UPCMLD-DP138:001', 'BDBM60666', 'HY-B0105A', 'Ketoconazole, >=98% (HPLC)', 'DTXSID901316748', 'HMS1569M19', 'HMS2051A19', 'HMS2089N05', 'HMS2096M19', 'HMS2234H17', 'HMS3262E13', 'HMS3414J19', 'HMS3678J17', 'HMS3713M19', 'BCP28528', 'Piperazine, (+/-)-1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel-', 'Ketoconazole 2.0 mg/ml in Methanol', 'Tox21_110676', 'Tox21_300267', 'Tox21_500666', 'EI-107', 's1353', 'AKOS007930650', 'CCG-100815', 'CS-1846', 'KS-1205', 'LP00666', 'NC00065', 'SDCCGSBI-0050645.P002', 'MRF-0000100', '24F2-1,25(OH)D3', 'NCGC00025000-01', 'NCGC00025000-02', 'NCGC00025000-03', 'NCGC00025000-04', 'NCGC00025000-05', 'NCGC00025000-06', 'NCGC00025000-07', 'NCGC00025000-08', 'NCGC00025000-09', 'NCGC00025000-10', 'NCGC00025000-14', 'NCGC00025000-16', 'NCGC00025000-28', 'NCGC00253967-01', 'NCGC00261351-01', '( inverted exclamation markA)-Ketoconazol', '(+/-)-cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine', 'AC-15957', 'cis-1-Acetyl-4-[4-[[2-(2,4-', '3-dioxolan-4-yl)-methoxy]phenyl)piperazine', 'Ketoconazole 100 microg/mL in Acetonitrile', 'EU-0100666', 'K0045', 'NS00010890', 'SW196888-4', 'EN300-71972', 'BIM-0050645.0001', 'F84985', 'K 1003', 'M02048', 'Ketoconazole, Antibiotic for Culture Media Use Only', 'Q-201267', 'SR-01000075626-1', 'SR-01000075626-4', 'SR-01000597381-1', 'SR-01000597381-6', 'BRD-K29113274-001-03-6', 'BRD-K29113274-001-11-9', 'BRD-K29113274-001-21-8', 'Q27121163', '(+)-R 41400', 'Ketoconazole, British Pharmacopoeia (BP) Reference Standard', 'Ketoconazole, European Pharmacopoeia (EP) Reference Standard', 'Ketoconazole, United States Pharmacopeia (USP) Reference Standard', 'dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-piperazine', 'Ketoconazole, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-cis-1-Acetyl-4-(4-[(2-[2,4-dichlorophenyl]-2-[1H-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl)-methoxy]phenyl)piperazine', '(2R,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', '1-(4-(4-(((2R,4S)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethan-1-one', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl] methoxy]phenyl]piperazine', 'KZ', 'Piperazine, (+)-1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-', 'ketoconazole', 'Ketoconazole', '65277-42-1']	530.148761	3.3080700000000025	positive	mcedrug	pluskal_fda_drugs_5005_G19_id
QFJCIRLUMZQUOT-HPLJOQBZSA-N	QFJCIRLUMZQUOT	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	(-)-Rapamycin	['(-)-Rapamycin', '53123-88-9', 'AY 22989', 'AY-22989', 'I 2190A', 'I-2190A', 'I2190A', 'NSC 226080', 'RAPA', 'Rapammune', 'Rapamune', 'Rapamycin', 'SIIA 9268A', 'Sirolimus', 'Wy 090217', 'rapalimus', 'Supralimus', 'WY-090217', 'Rapamycin (Sirolimus)', 'HYFTOR', 'sirolimusum', 'Cypher', 'Antibiotic AY 22989', 'Rapamycin (GMP)', 'FYARRO', 'CCRIS 9024', 'CHEBI:9168', 'SILA 9268A', 'W36ZG6FT64', 'HSDB 7284', 'L04AA10', 'Npc-12g', 'SM-88 COMPONENT SIROLIMUS', 'DE-109', 'NSC-226080', 'UNII-W36ZG6FT64', 'DTXSID5023582', 'MFCD00867594', 'Rapamycin Immunosuppressant Drug', 'NAB-RAPAMYCIN COMPONENT RAPAMYCIN', 'SIROLIMUS (MART.)', 'SIROLIMUS [MART.]', 'EC 610-965-5', 'SIROLIMUS (USP-RS)', 'SIROLIMUS [USP-RS]', 'NSC226080', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', 'EVEROLIMUS IMPURITY A (EP IMPURITY)', 'EVEROLIMUS IMPURITY A [EP IMPURITY]', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', 'DTXCID503582', 'Perceiva', '1fkb', '1pbk', 'NCGC00021305-05', 'Rapamycin/Sirolimus', 'LCP-Siro', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-((2S)-1-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)propan-2-yl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.0(4,9))hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-((2R)-1-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)propan-2-yl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido(2,1-c)(1,4)oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-(methyloxy)cyclohexyl]-1-methylethyl}-6,8,12,14,20,26-hexamethyl-10,21-bis(methyloxy)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(6H,31H)-pentone', 'RAP', 'RPM', 'S1039', 'Rapamycin (>85%)', 'SIROLIMUS [INN]', 'SIROLIMUS [JAN]', 'RAPAMYCIN [MI]', 'Human Blood - Sirolimus', 'SIROLIMUS [HSDB]', 'SIROLIMUS [USAN]', 'SIROLIMUS [VANDF]', 'BiomolKI2_000084', 'SCHEMBL3463', 'SIROLIMUS [WHO-DD]', 'Rapamycin,Sirolimus,Rapamune', 'BIDD:PXR0165', 'SIROLIMUS [EMA EPAR]', '23,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine', 'MLS006010168', 'Sirolimus [USAN:INN:BAN]', 'GTPL6031', 'SIROLIMUS [ORANGE BOOK]', 'BDBM36609', 'MS-R001', 'S01XA23', 'QFJCIRLUMZQUOT-HPLJOQBZSA-N', 'HMS2089A21', 'HMS3403F11', 'HMS3884C03', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', '(9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', 'EX-A1044', 'AC-722', 'BDBM50064359', 'HY-10219G', 'AKOS015850976', 'AKOS015961618', 'CCG-100684', 'CS-0063', 'DB00877', 'NSC-2260804', 'NCGC00021305-06', 'NCGC00021305-07', 'Rapamycin from Streptomyces hygroscopicus', 'AS-11687', 'HY-10219', 'SMR004701276', 'Fyarro (sirolimus albumin-bound particles)', 'UNM-0000358684', 'A-275', 'CS-0626126', 'R0097', 'Rapamycin, VETRANAL(TM), analytical standard', 'M02444', 'Q32089', 'Q-201659', 'BRD-K84937637-001-04-0', 'BRD-K84937637-001-06-5', 'BRD-K89626439-001-01-0', 'Z2568665260', 'Rapamycin from Streptomyces hygroscopicus, >=95% (HPLC), powder', 'Rapamycin from Streptomyces hygroscopicus, Vetec(TM) reagent grade, >=95%', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', '(3 S ,6 R ,7 E ,9 R ,10 R ,12 R ,14 S ,15 E ,17 E , 19 E ,21 S ,23 S ,26 R ,27 R ,34a S )-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34, 34a-hexadecahydro-9,27-dihydroxy-3-', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34 aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hex adecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydro xy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy- 6,8,12,14,20,26-hexamethyl-23,27-ep', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-4,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-heptadecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-223,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(6H,31H)-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-ep', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-(methyloxy)cyclohexyl]-1-methylethyl}-6,8,12,14,20,26-hexamethyl-10,21-bis(methyloxy)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', '1,18-Dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-ethyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-aza-tricyclo[30.3.1.0*4,9*]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone (Rapamycin)', '9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,2', '(-)-Rapamycin', 'Rapamycin', '53123-88-9']	913.555142	6.180600000000006	negative	mcedrug	pluskal_fda_drugs_5005_G19_id
YEZNLOUZAIOMLT-UHFFFAOYSA-N	YEZNLOUZAIOMLT	Cc1c(Nc2ccccc2C(=O)O)cccc1Cl	Cc1c(Nc2ccccc2C(=O)O)cccc1Cl	tolfenamic acid	['tolfenamic acid', '13710-19-5', 'Clotam', '2-[(3-Chloro-2-methylphenyl)amino]benzoic Acid', 'Tolfedine', 'N-(3-Chloro-2-methylphenyl)anthranilic acid', 'GEA 6414', 'Acido tolfenamico', '2-((3-Chloro-2-methylphenyl)amino)benzoic acid', 'Acide tolfenamique', 'Acidum tolfenamicum', '2-(3-Chloro-2-methylanilino)benzoic acid', 'Benzoic acid, 2-[(3-chloro-2-methylphenyl)amino]-', 'N-(2-Methyl-3-chlorophenyl)anthranilic acid', 'N-(3-Chloro-o-tolyl)-anthranilic acid', 'NSC-757873', 'Anthranilic acid, N-(3-chloro-o-tolyl)-', 'DTXSID1045409', 'CHEBI:32243', 'N-(3-chloro-o-tolyl)anthranilic', '3G943U18KM', 'MFCD00133865', 'NCGC00016705-05', 'Bifenac', 'N-(3-Chloro-ortho-tolyl) anthranilic acid', 'CAS-13710-19-5', 'Benzoic acid, 2-((3-chloro-2-methylphenyl)amino)-', 'DTXCID9025409', 'Tolfine', '2-([3-Chloro-2-methylphenyl]amino)benzoic acid', 'SR-01000000102', 'N-(3-Chloro-o-tolyl)anthranilic acid', 'Tolfenamic', 'tolfenamic-acid', 'UNII-3G943U18KM', 'Acide tolfenamique [INN-French]', 'Acido tolfenamico [INN-Spanish]', 'Acidum tolfenamicum [INN-Latin]', 'Tolfenamic acid [INN:BAN:JAN]', 'Tolfenamic acid; 2-[(3-Chloro-2-methylphenyl)amino]benzoic acid; N-(3-Chlor-o-tolyl)-anthranilsaure', 'Prestwick_579', 'EINECS 237-264-3', 'Clotam (TN)', 'TOLFENAMICACID', 'BRN 0657821', 'Spectrum_001263', 'Tolfenamic acid, NSAID', 'Prestwick0_000205', 'Prestwick1_000205', 'Prestwick2_000205', 'Prestwick3_000205', 'Spectrum2_001446', 'Spectrum3_001762', 'Spectrum4_000238', 'Spectrum5_001143', 'Oprea1_692996', 'SCHEMBL25190', 'Tolfenamic acid (JAN/INN)', 'BSPBio_000189', 'BSPBio_003223', 'KBioGR_000935', 'KBioSS_001743', 'TOLFENAMIC ACID [MI]', 'MLS000028531', 'BIDD:GT0343', 'SPECTRUM1501198', 'TOLFENAMIC ACID [INN]', 'TOLFENAMIC ACID [JAN]', 'SPBio_001311', 'SPBio_002110', 'BPBio1_000209', 'CHEMBL121626', 'cid_610479', 'GTPL8769', 'TOLFENAMIC ACID [MART.]', 'BDBM35905', 'KBio2_001743', 'KBio2_004311', 'KBio2_006879', 'KBio3_002723', 'YEZNLOUZAIOMLT-UHFFFAOYSA-', 'TOLFENAMIC ACID [WHO-DD]', 'YEZNLOUZAIOMLT-UHFFFAOYSA-N', 'HMS1568J11', 'HMS1921P13', 'HMS2090D04', 'HMS2095J11', 'HMS2230J13', 'HMS3370A02', 'HMS3651E06', 'HMS3712J11', 'HMS3884M16', 'Pharmakon1600-01501198', 'HY-B0335', 'Tox21_110570', 'CCG-39189', 'NSC757873', 's1959', 'TOLFENAMIC ACID [EP IMPURITY]', 'AKOS012836098', 'TOLFENAMIC ACID [EP MONOGRAPH]', 'Tox21_110570_1', '2-(3-Chloro-o-toluidino)benzoic Acid', 'DB09216', 'NSC 757873', '2(3-Chloro-2-methylanilino)benzoic acid', 'NCGC00016705-01', 'NCGC00016705-02', 'NCGC00016705-03', 'NCGC00016705-04', 'NCGC00016705-06', 'NCGC00016705-07', 'NCGC00016705-10', 'NCGC00022587-03', 'NCGC00022587-04', 'NCGC00022587-05', 'AS-13748', 'n-(3-chloro-ortho-tolyl)anthranilic acid', 'SMR000058289', 'SY052546', 'SBI-0051687.P002', '2-(3-Chloro-2-methylanilino)benzoic acid #', 'AB00052244', 'C2064', 'FT-0652603', 'NS00002545', 'SW196753-3', 'UNM000001237003', '2-(3-chloro-2-methylphenylamino)benzoic acid', '2-((3-Chloro-2-methylphenyl)amino)benzoicacid', 'D01183', 'D78227', 'Q59412', 'AB00052244-15', 'AB00052244_16', 'AB00052244_17', 'EN300-7416304', 'Tolfenamic acid 1000 microg/mL in Acetonitrile', 'A807198', 'Benzoic acid, 2-(3-chloro-2-methylphenylamino)-', '2-[(3-chloranyl-2-methyl-phenyl)amino]benzoic acid', 'J-006962', 'SR-01000000102-2', 'SR-01000000102-3', 'Tolfenamic acid, VETRANAL(TM), analytical standard', 'BRD-K50133271-001-05-4', 'BRD-K50133271-001-10-4', 'Tolfenamic acid, European Pharmacopoeia (EP) Reference Standard', 'Clotam, Tolfedine,2-[(3-Chloro-2-methylphenyl)amino]benzoic Acid', 'Tolfenamic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)', 'tolfenamic acid', 'Tolfenamic Acid', '13710-19-5']	261.055656	3.219580000000001	negative	mcedrug	pluskal_fda_drugs_5005_G19_id
JKKFKPJIXZFSSB-CBZIJGRNSA-N	JKKFKPJIXZFSSB	CC12CCC3c4c(cc(OS(=O)(=O)O)cc4)CCC3C1CCC2=O	C[C@]12CC[C@@H]3c4c(cc(OS(=O)(=O)O)cc4)CC[C@H]3[C@@H]1CCC2=O	Estrone sulfate	['Estrone sulfate', 'Estrone sulphate', 'Premarin', '481-97-0', 'Estrone hydrogen sulfate', 'Estrone 3-sulfate', 'estrone-3-sulfate', 'estrone-3-sulphate', 'Conestoral', 'Estrone bisulfate', 'Estrone hemisulfate', 'evex', 'Hyhorin', 'Morestin', '[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate', 'Par Estro', '3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate', 'Estrone, hydrogen sulfate', 'Estrone sulfate sodium', 'QTL48N278K', 'Sodium estrone 3-sulfate', 'CHEBI:17474', '17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate', 'Estra-1,3,5 (10)-triene-17-one-3-yl-sulfate', 'Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-', 'Sodium estrone 3-monosulfate', '[3H]estrone-3-sulfate', '[3H]estrone-3-sulphate', '[3H]-estrone-3-sulphate', 'UNII-QTL48N278K', '[3H]-estrone hydrogen sulfate', 'CCRIS 9319', 'estron-3-sulfate', '[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid', 'Estrone 3-sulphate', 'EINECS 207-575-9', 'Estrogenic substances', 'CONJUGOL', 'PRICE', 'Estrone sulphate sodium', 'estrone hydrogen sulphate', 'Estrone  hydrogen sulfate', 'Prestwick0_000688', 'Prestwick1_000688', 'Prestwick2_000688', 'Prestwick3_000688', 'ESTRONE 3 SULFATE', 'Sodium estrone 3-sulphate', 'Estrone  hydrogen sulphate', 'SCHEMBL22846', 'BSPBio_000815', 'ESTRONE SULFATE [MI]', 'Sodium estrone 3-monosulphate', 'Estra-1(10),2,4-trien-17-one, 3-(sulfooxy)-', 'SPBio_002736', 'BPBio1_000897', 'CHEMBL494753', 'GTPL4748', 'GTPL4749', 'DTXSID50891501', 'ESTRADIOL METABOLITE (E1S)', 'BDBM50366524', 'LMST02010043', 'AKOS040755487', 'DB04574', 'NCGC00179418-01', 'TS-08853', 'HY-113293', 'AB00514744', 'CS-0059536', 'NS00079300', 'US-2917522', 'C02538', 'EN300-7481412', 'Q5401864', 'BRD-K51095933-231-03-2', '[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid', 'Estropipate', '7280-37-7', 'Estrone sulfate', 'Estropipate', '7280-37-7']	350.118795	2.7215700000000007	negative	mcedrug	pluskal_fda_drugs_5005_G19_id
APKFDSVGJQXUKY-INPOYWNPSA-N	APKFDSVGJQXUKY	CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O	amphotericin b	['amphotericin b', '1397-89-3', 'Amphotericin', 'Amphotericine B', 'Halizon', 'Fungizone', 'Ampho-Moronal', 'Amphotericinum B', 'Amphocin', 'Amphotec', 'Fungilin', 'Amfotericina B', 'AMPH-B', 'Amphozone', 'Liposomal Amphotericin B', 'Ambisome', 'Abelcet', 'Amphotocerin', 'Abelecet', 'ABLC', 'Ambil', 'Amphotericin-B', 'Anfotericine B', 'Amphotericin B liposome', 'Mysteclin-F', 'UNII-7XU7A7DROE', '7XU7A7DROE', 'NSC 527017', 'CCRIS 5963', 'CHEBI:2682', 'HSDB 3008', 'amphotericin B liposomal', 'Amphotericin B (85%)', 'EINECS 215-742-2', 'MFCD00877763', 'NS 718', 'BRN 0078342', 'ABELCET, LIPOSOMAL AMPHOTERICIN B', 'Fungisone', 'AI3-26528', 'Amfotericina B [INN-Spanish]', 'Amphotericine B [INN-French]', 'Amphotericinum B [INN-Latin]', 'DTXSID9022601', 'Amphotericin B [USP:INN:JAN]', '5-18-10-00525 (Beilstein Handbook Reference)', 'NSC-527017', '(1R-(1R*,3S*,5R*,6R*,9R*,11R*,15S*,16R*,17R*,18S*,19E,21E,23E,25E,27E,29E,31E,33R*,35S*,36R*,37S*))-33-((3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '14,39-Dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,2 7,29,31-heptaene-36-carboxylic acid, 33-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-(1R-(1R*,3S*,5R*,6R*,9R*,11R*,15S*,16R*,17R*,18S*,19E,21E,23E, 25E-27E,29E,31E,33R*,35S*,36R*,37S*))-', 'Amfotericina B (INN-Spanish)', 'Amphotericine B (INN-French)', 'Amphotericinum B (INN-Latin)', 'AMPHOTERICIN B (MART.)', 'AMPHOTERICIN B [MART.]', 'AMPHOTERICIN B (USP-RS)', 'AMPHOTERICIN B [USP-RS]', 'Amphotericin B (USP:INN:JAN)', 'Amphomoronal', 'Amphortericin B', 'AMPHOTERICIN B (EP MONOGRAPH)', 'AMPHOTERICIN B [EP MONOGRAPH]', 'NSC527017', 'AMPHOTERICIN B (USP MONOGRAPH)', 'AMPHOTERICIN B [USP MONOGRAPH]', 'IAB', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(((2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', 'Amphotericin B trihydrate', 'DTXCID802601', 'Funganiline', 'Fungisome', 'Amphotericin BETA', 'Fungizone (TN)', 'NCGC00090808-01', 'Amphotec (TN)', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid', 'AmBisome (TN)', 'Amp B', 'AMPHOTERACIN B', 'Amphotericin b, liposome', 'Prestwick3_000410', 'Amphotericin B solubilized', 'Amphotericin B (~80%)', 'AMPHOTERICIN B [MI]', 'SCHEMBL17973', 'AMPHOTERICIN B [INN]', 'AMPHOTERICIN B [JAN]', 'BSPBio_000340', 'AMPHOTERICIN B [HSDB]', 'BIDD:GT0351', 'AMPHOTERICIN B [VANDF]', 'BPBio1_000374', 'CHEMBL267345', 'NKTR-024', 'AMPHOTERICIN B [WHO-DD]', 'AMPHOTERICIN B [WHO-IP]', 'A01AB04', 'A07AA07', 'G01AA03', 'J02AA01', 'APKFDSVGJQXUKY-INPOYWNPSA-N', 'HMS2096A22', 'HMS3713A22', 'Amphotericin B (JP17/USP/INN)', 'HY-B0221', 'Amphotericin b, liposome [WHO-DD]', 'Amphotericin B, Streptomyces nodosus', 'AMPHOTERICIN B [ORANGE BOOK]', 'Amphotericin B from Streptomyces sp.', 'LMPK06000002', 's1636', 'AKOS024464746', 'AMPHOTERICIN B LIPOSOME [VANDF]', 'CCG-220410', 'DB00681', 'AMPHOTERICINUM B [WHO-IP LATIN]', '14,39-Dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid, 33-((3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-, (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-', 'AB00513832', 'C06573', 'D00203', 'AB00513832_02', 'Q412223', '1397-89-3, C47H73NO17', 'Amphotericin B from Streptomyces sp., ~80% (HPLC), powder', 'Amphotericin B from Streptomyces sp., BioReagent, suitable for cell culture, ~80% (HPLC)', 'Amphotericin B solubilized, powder, gamma-irradiated, BioXtra, suitable for cell culture', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(3-Amino-3,6-dideoxy-beta-D-mannopyranosyloxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-?-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-he', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-hept', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-(3-Amino-3,6-dideoxy-beta-D-mannopyranosyloxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', '(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbo', '14,39-DIOXABICYCLO(33.3.1)NONATRIACONTA-19,21,23,25,2 7,29,31-HEPTAENE-36-CARBOXYLIC ACID, 33-((3-AMINO-3,6-DIDEOXY-BETA-D- MANNOPYRANOSYL)OXY)-1,3,5,6,9,11,-17,37-OCTAHYDROXY-15,16,18-TRIMETHYL- 13-OXO-(1R-(1R*,3S*,5R*,6R*,9R*,11R*,15S*,16R*,17R*,18S*,19E,21E,23E, 25E-27E,29E,31E,33R*,35S*,36R*,37S*))-', '14,39-DIOXABICYCLO(33.3.1)NONATRIACONTA-19,21,23,25,27,29,31-HEPTAENE-36-CARBOXYLIC ACID, 33-((3-AMINO-3,6-DIDEOXY-BETA-D-MANNOPYRANOSYL)OXY)-1,3,5,6,9,11,17,37-OCTAHYDROXY-15,16,18-TRIMETHYL-13-OXO-, (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S', '14,39-DIOXABICYCLO(33.3.1)NONATRIACONTA-19,21,23,25,27,29,31-HEPTAENE-36-CARBOXYLIC ACID, 33-((3-AMINO-3,6-DIDEOXY-BETA-D-MANNOPYRANOSYL)OXY)-1,3,5,6,9,11,17,37-OCTAHYDROXY-15,16,18-TRIMETHYL-13-OXO-, (1R-(1R*,3S*,5R*,6R*,9R*,11R*,15S*,16R*,17R*,18S*,19E,21E,23E,25E,27E,29E,31E,33R*,35S*,36R*,37S*))-', 'Amphotericin B from Streptomyces sp., Vetec(TM) reagent grade, BioReagent, suitable for cell culture, ~80%', 'Amphotericin B; (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-?-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid', 'amphotericin b', 'Amphotericin B', '1397-89-3']	923.48785	0.7117000000000053	missing	mcedrug	pluskal_fda_drugs_5005_G20_id
JKKFKPJIXZFSSB-CBZIJGRNSA-N	JKKFKPJIXZFSSB	CC12CCC3c4c(cc(OS(=O)(=O)O)cc4)CCC3C1CCC2=O	C[C@]12CC[C@@H]3c4c(cc(OS(=O)(=O)O)cc4)CC[C@H]3[C@@H]1CCC2=O	Estrone sulfate	['Estrone sulfate', 'Estrone sulphate', 'Premarin', '481-97-0', 'Estrone hydrogen sulfate', 'Estrone 3-sulfate', 'estrone-3-sulfate', 'estrone-3-sulphate', 'Conestoral', 'Estrone bisulfate', 'Estrone hemisulfate', 'evex', 'Hyhorin', 'Morestin', '[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate', 'Par Estro', '3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate', 'Estrone, hydrogen sulfate', 'Estrone sulfate sodium', 'QTL48N278K', 'Sodium estrone 3-sulfate', 'CHEBI:17474', '17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate', 'Estra-1,3,5 (10)-triene-17-one-3-yl-sulfate', 'Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-', 'Sodium estrone 3-monosulfate', '[3H]estrone-3-sulfate', '[3H]estrone-3-sulphate', '[3H]-estrone-3-sulphate', 'UNII-QTL48N278K', '[3H]-estrone hydrogen sulfate', 'CCRIS 9319', 'estron-3-sulfate', '[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid', 'Estrone 3-sulphate', 'EINECS 207-575-9', 'Estrogenic substances', 'CONJUGOL', 'PRICE', 'Estrone sulphate sodium', 'estrone hydrogen sulphate', 'Estrone  hydrogen sulfate', 'Prestwick0_000688', 'Prestwick1_000688', 'Prestwick2_000688', 'Prestwick3_000688', 'ESTRONE 3 SULFATE', 'Sodium estrone 3-sulphate', 'Estrone  hydrogen sulphate', 'SCHEMBL22846', 'BSPBio_000815', 'ESTRONE SULFATE [MI]', 'Sodium estrone 3-monosulphate', 'Estra-1(10),2,4-trien-17-one, 3-(sulfooxy)-', 'SPBio_002736', 'BPBio1_000897', 'CHEMBL494753', 'GTPL4748', 'GTPL4749', 'DTXSID50891501', 'ESTRADIOL METABOLITE (E1S)', 'BDBM50366524', 'LMST02010043', 'AKOS040755487', 'DB04574', 'NCGC00179418-01', 'TS-08853', 'HY-113293', 'AB00514744', 'CS-0059536', 'NS00079300', 'US-2917522', 'C02538', 'EN300-7481412', 'Q5401864', 'BRD-K51095933-231-03-2', '[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid', 'Estrone sulfate (potassium)', '1240-04-6', 'Estrone sulfate', 'Estrone sulfate (potassium)', '1240-04-6']	350.118795	2.7215700000000007	negative	mcedrug	pluskal_fda_drugs_5005_G20_id
JRURYQJSLYLRLN-BJMVGYQFSA-N	JRURYQJSLYLRLN	CCN(CC)C(=O)C(C#N)=Cc1cc([N+](=O)[O-])c(O)c(O)c1	CCN(CC)C(=O)/C(C#N)=C/c1cc([N+](=O)[O-])c(O)c(O)c1	ENTACAPONE	['ENTACAPONE', '130929-57-6', 'Comtan', 'Comtess', 'Entacaponum', 'OR-611', 'Entacapona', 'Entacom', 'Entacaponum [INN-Latin]', 'Entacapona [INN-Spanish]', 'Entacapone teva', '(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylacrylamide', 'Entacapone orion', '116314-67-1', 'OR 611', '(E)-Entacapone', '(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide', '2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide', '(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide', 'UNII-4975G9NM6T', 'CHEBI:4798', 'DTXSID5046439', '(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide', '2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-', '4975G9NM6T', '(E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide', '2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (2E)-', 'CHEMBL953', 'N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide', 'DTXCID3026439', 'HSDB 8251', 'Entacapone [USAN:USP:INN:BAN]', 'STALEVO COMPONENT ENTACAPONE', '(2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide', 'CORBILTA COMPONENT ENTACAPONE', 'ENTACAPONE COMPONENT OF STALEVO', 'ENTACAPONE COMPONENT OF CORBILTA', 'NCGC00164555-01', 'Entacaponum (INN-Latin)', 'Entacapona (INN-Spanish)', 'ENTACAPONE (MART.)', 'ENTACAPONE [MART.]', 'ENTACAPONE (USP-RS)', 'ENTACAPONE [USP-RS]', 'ENTACAPONE (EP MONOGRAPH)', 'ENTACAPONE [EP MONOGRAPH]', 'ENTACAPONE (USP MONOGRAPH)', 'ENTACAPONE [USP MONOGRAPH]', 'Entacapone (USAN:USP:INN:BAN)', '(~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide', 'Comtan (TN)', 'CAS-130929-57-6', 'SR-05000001452', 'COM-998', 'Entacaponum (Latin)', 'ENTACAPONE [MI]', 'ENTACAPONE [INN]', 'ENTACAPONE [JAN]', 'ENTACAPONE [USAN]', '(E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide', 'ENTACAPONE [VANDF]', 'ENTACAPONE [WHO-DD]', 'SCHEMBL34504', 'SCHEMBL34505', 'BIDD:GT0026', 'ENTACAPONE [EMA EPAR]', '2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-n,n-diethyl-2-propenamide', 'Entacapone (JP17/USP/INN)', 'GTPL6647', 'ENTACAPONE [ORANGE BOOK]', 'SCHEMBL13596593', 'N04BX02', 'JRURYQJSLYLRLN-BJMVGYQFSA-N', 'HMS2089O16', 'HMS3713B20', 'HMS3885K09', 'OR611', 'EX-A1130', 'Tox21_112184', 'AC-393', 'BDBM50108879', 'MFCD00866580', 's3147', 'AKOS015907685', 'AKOS015965009', 'Tox21_112184_1', 'BCP9000645', 'CCG-213064', 'CS-1266', 'DB00494', 'NCGC00164555-02', 'NCGC00164555-03', 'NCGC00164555-10', 'HY-14280', 'E0961', 'NS00006886', 'SW199035-2', 'C07943', 'D00781', 'AB01275450-01', 'AB01275450_02', 'AB01275450_03', 'A806167', 'A922031', 'Q416444', 'J-005902', 'J-008069', 'SR-05000001452-1', 'SR-05000001452-2', 'SR-05000001452-3', 'BRD-K83636919-001-01-4', 'LEVODOPA/CARBIDOPA/ENTACAPONE ORION COMPONENT ENTACAPONE', '(E)-N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)acrylamide', 'ENTACAPONE COMPONENT OF LEVODOPA/CARBIDOPA/ENTACAPONE ORION', '(E)-.ALPHA.-CYANO-N,N-DIETHYL-3,4-DIHYDROXY-5-NITROCINNAMAMIDE', '(E)-N, N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)acrylamide', '(E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide', '2-cyano-3-(5-dihydroxyamino-3,4-dioxo-1-cyclohexa-1,5-dienyl)-N,N-diethyl-prop-2-enamide', 'PD9', 'ENTACAPONE', 'Entacapone', '130929-57-6']	305.101171	0.4212399999999999	both	mcedrug	pluskal_fda_drugs_5005_G20_id
AAKJLRGGTJKAMG-UHFFFAOYSA-N	AAKJLRGGTJKAMG	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1	C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1	Erlotinib	['Erlotinib', '183321-74-6', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine', 'Tarceva', 'Erlotinib free base', 'OSI-774', '4-[(3-Ethynylphenyl)amino]-6,7-bis(2-methoxyethoxy)quinazoline', '4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-', 'erlotinibum', 'N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine', 'UNII-J4T82NDH7E', 'J4T82NDH7E', 'CP358774', 'DTXSID8046454', 'Erlotinib, Free Base', 'HSDB 8082', 'OSI 744', 'CHEBI:114785', 'CP-358,774', '183321-74-6 (free base)', 'NSC 718781', 'CHEMBL553', 'RG-1415', '[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE', 'DTXCID6026454', 'CP-35877401', 'R 1415', 'R-1415', 'MFCD02089651', 'NCGC00164574-01', '[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine', 'Erlotinib(Tarceva)', 'OSI-744', '1429636-49-6', 'CAS-183321-74-6', 'Erlotinib [INN:BAN]', 'SR-05000001460', 'Erotinib', '(6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl)-(3-ethynylphenyl)amine', '(6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl)-(3-ethynyl-phenyl)-amine', 'nchembio866-comp3', 'Kinome_3317', 'n-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine monohydrochloride', 'ERLOTINIB [MI]', 'ERLOTINIB [VANDF]', 'ERLOTINIB [WHO-DD]', 'SCHEMBL8413', 'ERLOTINIB [EMA EPAR]', 'BDBM5446', 'cid_176870', 'GTPL4920', 'L01XE03', 'AAKJLRGGTJKAMG-UHFFFAOYSA-N', 'HMS2089F05', 'HMS3244M19', 'HMS3244M20', 'HMS3244N19', 'HMS3295A19', 'HMS3713C22', 'HMS3745M05', 'Tox21_112202', 'AC-399', 'NSC800097', 's7786', 'AKOS000282911', 'Tox21_112202_1', 'CCG-220420', 'CS-0620', 'DB00530', 'NSC-800097', 'Ro-508231', 'SB16916', 'NCGC00164574-03', 'NCGC00164574-05', 'NCGC00164574-06', 'NCGC00164574-14', 'NCGC00164574-25', 'AS-35132', 'BCB03_000783', 'BE164419', 'HY-50896', 'SY028059', 'AM20090621', 'NS00006169', 'R1415', 'EN300-708808', 'K00241', 'AB01273955-01', 'AB01273955-02', 'AB01273955-03', 'Q418369', 'SR-05000001460-1', 'SR-05000001460-2', 'SR-05000001460-3', 'SR-05000001460-6', 'BRD-K70401845-003-04-7', 'Z2588038919', 'Erlotinib (Hydrochloride)', '183319-69-9', 'Erlotinib', 'Erlotinib (Hydrochloride)', '183319-69-9']	393.168856	1.2359300000000002	both	mcedrug	pluskal_fda_drugs_5005_G20_id
HZZVJAQRINQKSD-PBFISZAISA-N	HZZVJAQRINQKSD	O=C(O)C1C(=CCO)OC2CC(=O)N21	O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21	CLAVULANIC ACID	['CLAVULANIC ACID', 'Clavulanate', '58001-44-8', 'Acido clavulanico', 'Acide clavulanique', 'Clavulansaeure', 'Antibiotic MM 14151', 'acidum clavulanicum', 'MM 14151', '(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'BRL-14151', 'Serdaxin', 'Sodium Clavulanate', 'BRL 14151', 'Clavulanate acid', 'clavulonic acid', 'CHEBI:48947', 'Acidum clavulanicum [INN-Latin]', 'rx-10100', '(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'EINECS 261-069-2', '3008-B', 'BRN 0787059', 'Clavulanic acid (INN)', 'UNII-23521W1S24', 'CHEMBL777', '(Z)-(2R,5R)-3-(2-Hydroxyethyliden)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptan-2-carbonsaeure', '23521W1S24', 'DTXSID2022830', 'Clavulansaeure [INN]', '4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R-(2-alpha,3Z,5-alpha))-', 'CLAVULANIC ACID [INN]', 'CLAVULANATE LITHIUM', 'CLAVULANIC ACID (MART.)', 'CLAVULANIC ACID [MART.]', 'Acidum clavulanicum (INN-Latin)', 'Clavulox', 'Clavulinic Acid', 'Acide clavulanique [INN-French]', 'Acido clavulanico [INN-Spanish]', 'Clavulox (TN)', '(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', 'Clavulanic acid [INN:BAN]', 'Clavulanateacid', 'Clavulansaure', 'BRL14151', '4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R-(2alpha,3Z,5alpha))', 'Epitope ID:117130', 'CLAVULANATE [VANDF]', 'SCHEMBL6093', 'SCHEMBL34260', 'BSPBio_002430', 'CLAVULANIC ACID [MI]', 'DTXCID702830', 'GTPL11128', 'CLAVULANIC ACID [WHO-DD]', 'HY-A0256', 'BDBM50021959', 'AKOS016009164', 'DB00766', 'NCGC00188985-01', '4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R,3Z,5R)-', 'MS-23077', 'SBI-0206779.P001', 'CS-0017600', 'NS00068017', 'C06662', 'D07711', 'EN300-7431555', 'Q415709', '1365254-41-6', '4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3-(2-HYDROXYETHYLIDENE)-7-OXO-, (2R-(2.ALPHA.,3Z,5.ALPHA.))-', '4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3-(2-HYDROXYETHYLIDENE)-7-OXO-, (2R-(2alpha,3Z,5alpha))-', '66428-09-9', 'Potassium clavulanate', '61177-45-5', 'CLAVULANATE POTASSIUM', 'Amonate', 'Clavulanic Acid Potassium Salt', 'BRL 14151K', 'Clavulansaeure kaliumsalz', 'UNII-Q42OMW3AT8', 'EINECS 262-640-9', 'Q42OMW3AT8', 'CHEBI:85264', 'Clavulanate (potassium)', 'DTXSID60210067', 'BRL-14151K', 'Clavulanate potassium [USAN:USP:JAN]', 'CLAVULOX COMPONENT CLAVULANATE POTASSIUM', 'TIMENTIN COMPONENT CLAVULANATE POTASSIUM', 'AUGMENTIN COMPONENT CLAVULANATE POTASSIUM', 'potassium (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'CLAVULANATE POTASSIUM COMPONENT OF CLAVULOX', 'CLAVULANATE POTASSIUM COMPONENT OF TIMENTIN', 'CLAVULANATE POTASSIUM COMPONENT OF AUGMENTIN', 'Potassium (Z)-(2R,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'potassium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'POTASSIUM CLAVULANATE (MART.)', 'POTASSIUM CLAVULANATE [MART.]', 'Clavulanate potassium (USAN:USP:JAN)', 'potassium (2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'POTASSIUM CLAVULANATE (EP MONOGRAPH)', 'POTASSIUM CLAVULANATE [EP MONOGRAPH]', 'CLAVULANATE POTASSIUM (USP MONOGRAPH)', 'CLAVULANATE POTASSIUM [USP MONOGRAPH]', 'Potassium clavulanate with microcrystalline cellulose', 'potassium clavlanate', 'Potassium (Z)-(2R,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Potassium clavulanate; Potassium (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Clavulanate, Potassium', 'Potassium, Clavulanate', 'CHEMBL1003', 'SCHEMBL203411', 'CLAVULANIC ACID POTASSIUM', 'HY-A0256A', 'DTXCID60132558', 'HMS3715B13', 'Clavulanate potassium (JP17/USP)', 'POTASSIUM CLAVULANATE [JAN]', 'BCP13548', 'CLAVULANATE POTASSIUM [USAN]', 'CLAVULANATE POTASSIUM [VANDF]', 'MFCD01710901', 'Potassium clavulanate cellulose(1:1)', 'AKOS015961326', 'CLAVULANATE POTASSIUM [WHO-DD]', 'CCG-221126', '4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, monopotassium salt, (2R-(2alpha,3Z,5alpha))-', 'AC-13551', 'BP-30181', 'CLAVULANATE POTASSIUM [GREEN BOOK]', 'Potassium (2R-(2alpha,3Z,5alpha))-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'CLAVULANATE POTASSIUM [ORANGE BOOK]', 'CS-0019771', 'C-6660', 'D02370', 'D84066', 'A833076', 'CLAVULANIC ACID (AS CLAVULANATE POTASSIUM)', 'Clavulanic acid potassium 100 microg/mL in Water', 'W-105420', 'Q27158444', 'Potassium clavulanate (50%) : microcrystalline cellulose', 'Clavulanic Acid Potassium Salt in Cellulose (1:1 mixture)', 'POTASSIUM CLAVULANATE - 1:1 MIXTURE WITH CELLULOSE', 'Clavulanate potassium salt, Antibiotic for Culture Media Use Only', '4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3-(2-HYDROXYETHYLIDENE)-7-OXO-, MONOPOTASSIUM SALT, (2R-(2.ALPHA.,3Z,5.ALPHA.))-', 'potassium (2R,3Z,5R)-3-(2-oxidanylethylidene)-7-oxidanylidene-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'potassium (2R,5R,Z)- 3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'potassium(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'CLAVULANIC ACID', 'Clavulanate (potassium)', '61177-45-5']	199.048072	-1.0956	missing	mcedrug	pluskal_fda_drugs_5005_G20_id
SOLUWJRYJLAZCX-LYOVBCGYSA-N	SOLUWJRYJLAZCX	O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O	O=C(NCc1c(F)cc(F)cc1F)c1cn2C[C@H]3O[C@@H]4CC[C@@H](C4)N3C(=O)c2c(O)c1=O	Bictegravir	"['Bictegravir', '1611493-60-7', 'GS-9883', 'Bictegravir [INN]', 'GS-9883-01', ""(2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluorobenzyl)-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide"", '8GB79LOJ07', '(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide', ""2,5-Methanopyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazepine-10-carboxamide, 2,3,4,5,7,9,13,13a-octahydro-8-hydroxy-7,9-dioxo-N-((2,4,6-trifluorophenyl)methyl)-, (2R,5S,13aR)-"", 'Bictegravir [USAN:INN]', 'bictegravirum', 'UNII-8GB79LOJ07', 'GS 9883', 'BICTEGRAVIR [MI]', 'Bictegravir (USAN/INN)', 'BICTEGRAVIR [USAN]', 'BICTEGRAVIR [WHO-DD]', 'CHEMBL3989866', 'SCHEMBL15914278', 'GTPL11575', 'C21H18F3N3O5', 'CHEBI:172943', 'SOLUWJRYJLAZCX-LYOVBCGYSA-N', 'BDBM330048', 'DTXSID701027937', 'AMY12383', 'BCP25703', 'EX-A3161', 'Bictegravir (100 mg/mL in DMSO)', 'GS9883', 's5911', 'AKOS032954062', 'DB11799', 'DT-0020', 'AC-30658', 'HY-17605', 'CS-0014685', 'NS00073631', 'D10909', 'N16998', 'US9663528, 42', 'A902376', 'EN300-22793610', 'Q27270406', 'GS-9883; GS 9883; GS9883; GS-9883-01', '(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0(2),(1)(1).0?,?]hexadeca-4,7-diene-7-carboxamide', '(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-diene-7-carboxamide', ""(2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluorobenzyl)-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2, 1-b][1,3]oxazepine-10-carboxamide"", 'Bictegravir', 'Bictegravir', '1611493-60-7']"	449.119855	1.9077500000000005	both	mcedrug	pluskal_fda_drugs_5005_G20_id
XMAYWYJOQHXEEK-OZXSUGGESA-N	XMAYWYJOQHXEEK	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	ketoconazole	['ketoconazole', '(+)-Ketoconazole', '65277-42-1', 'Xolegel', '142128-59-4', '(2R,4S)-ketoconazole', 'Kuric', 'CPD000058460', 'CHEMBL75', 'MFCD00058579', 'SMR000058460', 'MLS000069784', 'MLS001146934', '1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', 'DTXSID7029879', 'CHEBI:48336', '1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone', 'R-41400', '1-(4-(4-(((2R,4S)-2-((1H-IMIDAZOL-1-YL)METHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)ETHANONE', 'rac-trans-Ketoconazole', 'KTZ', 'SR-01000075626', 'SR-01000597381', 'DTXCID301437106', 'Ketoconazole (k)', '(+)-Ketoconazol', 'Ketoconazole,(S)', 'NCGC00016907-01', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'Prestwick_744', 'CAS-65277-42-1', 'Tocris-1103', 'Opera_ID_397', 'Prestwick0_000389', 'Prestwick1_000389', 'Prestwick2_000389', 'Prestwick3_000389', 'UPCMLD-DP138', 'SCHEMBL8407', 'Lopac0_000666', 'BSPBio_000577', 'Ethanone, 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-', 'MLS000758224', 'MLS001423987', 'MLS002207053', 'MLS002222255', 'BIDD:GT0696', 'US9150527, Ketoconazole', 'SPBio_002498', 'AMY917', 'BDBM8610', 'BPBio1_000635', 'UPCMLD-DP138:001', 'BDBM60666', 'HY-B0105A', 'Ketoconazole, >=98% (HPLC)', 'DTXSID901316748', 'HMS1569M19', 'HMS2051A19', 'HMS2089N05', 'HMS2096M19', 'HMS2234H17', 'HMS3262E13', 'HMS3414J19', 'HMS3678J17', 'HMS3713M19', 'BCP28528', 'Piperazine, (+/-)-1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel-', 'Ketoconazole 2.0 mg/ml in Methanol', 'Tox21_110676', 'Tox21_300267', 'Tox21_500666', 'EI-107', 's1353', 'AKOS007930650', 'CCG-100815', 'CS-1846', 'KS-1205', 'LP00666', 'NC00065', 'SDCCGSBI-0050645.P002', 'MRF-0000100', '24F2-1,25(OH)D3', 'NCGC00025000-01', 'NCGC00025000-02', 'NCGC00025000-03', 'NCGC00025000-04', 'NCGC00025000-05', 'NCGC00025000-06', 'NCGC00025000-07', 'NCGC00025000-08', 'NCGC00025000-09', 'NCGC00025000-10', 'NCGC00025000-14', 'NCGC00025000-16', 'NCGC00025000-28', 'NCGC00253967-01', 'NCGC00261351-01', '( inverted exclamation markA)-Ketoconazol', '(+/-)-cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine', 'AC-15957', 'cis-1-Acetyl-4-[4-[[2-(2,4-', '3-dioxolan-4-yl)-methoxy]phenyl)piperazine', 'Ketoconazole 100 microg/mL in Acetonitrile', 'EU-0100666', 'K0045', 'NS00010890', 'SW196888-4', 'EN300-71972', 'BIM-0050645.0001', 'F84985', 'K 1003', 'M02048', 'Ketoconazole, Antibiotic for Culture Media Use Only', 'Q-201267', 'SR-01000075626-1', 'SR-01000075626-4', 'SR-01000597381-1', 'SR-01000597381-6', 'BRD-K29113274-001-03-6', 'BRD-K29113274-001-11-9', 'BRD-K29113274-001-21-8', 'Q27121163', '(+)-R 41400', 'Ketoconazole, British Pharmacopoeia (BP) Reference Standard', 'Ketoconazole, European Pharmacopoeia (EP) Reference Standard', 'Ketoconazole, United States Pharmacopeia (USP) Reference Standard', 'dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-piperazine', 'Ketoconazole, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-cis-1-Acetyl-4-(4-[(2-[2,4-dichlorophenyl]-2-[1H-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl)-methoxy]phenyl)piperazine', '(2R,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', '1-(4-(4-(((2R,4S)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethan-1-one', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl] methoxy]phenyl]piperazine', 'KZ', 'Piperazine, (+)-1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-', 'ketoconazole', '(+)-Ketoconazole', '142128-59-4']	530.148761	3.3080700000000025	positive	mcedrug	pluskal_fda_drugs_5005_G20_id
CLOMYZFHNHFSIQ-UHFFFAOYSA-N	CLOMYZFHNHFSIQ	Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl	Cc1c(Nc2c(C(=O)O)cccn2)cccc1Cl	CLONIXIN	"['CLONIXIN', '17737-65-4', 'Clonixic acid', 'Chlonixin', 'Clonixine', 'Sch 10304', 'Deltar', '2-(3-Chloro-o-toluidino)nicotinic acid', 'Clonixino', 'Clonixinum', '2-(3-Chloro-2-methylanilino)nicotinic acid', ""2-(2'-Methyl-3'-chloro)anilinonicotinic acid"", 'Sch-10304', '2-((3-Chloro-2-methylphenyl)amino)nicotinic acid', 'Nicotinic acid, 2-(3-chloro-o-toluidino)-', 'CBA 93626', '2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid', 'NSC 335505', 'CHEBI:76200', 'MFCD00864292', '3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-', 'NSC-335505', '2-[(3-Chloro-2-methylphenyl)amino]nicotinic Acid', 'V7DXN0M42R', 'DTXSID2046121', '2-[(3-chloro-2-methylphenyl)amino]pyridine-3-carboxylic acid', '3-Pyridinecarboxylic acid, 2-((3-chloro-2-methylphenyl)amino)-', 'NSC335505', 'NCGC00160384-01', '2-(2-Methyl-3-chloroanilino)nicotinic acid', '2-(3-Chloro-2-methyl-phenylamino)-nicotinic acid', 'Clonix', 'Clonixin [USAN:INN]', 'Clonixine [INN-French]', 'Clonixinum [INN-Latin]', 'Clonixino [INN-Spanish]', 'SMR000768694', 'EINECS 241-730-1', 'UNII-V7DXN0M42R', 'BRN 0483212', '2-[(3-chloro-2-methylphenyl)amino]-3-pyridinecarboxylic acid', '6J3', 'CLONIXIN [USAN]', 'Clonixin (USAN/INN)', 'CLONIXIN [INN]', 'CLONIXIN [MI]', 'CLONIXIN [MART.]', 'CLONIXIN [WHO-DD]', '5-22-13-00597 (Beilstein Handbook Reference)', 'MLS001240214', 'MLS006010083', 'SCHEMBL121785', 'Clonixin, >=98% (HPLC)', '2-(3-chloro-2-methyl-anilino)pyridine-3-carboxylic acid', 'CHEMBL1332971', 'DTXCID0026121', 'HMS2231D05', 'HMS3372P16', 'Tox21_111776', 'BDBM50201612', 's5046', 'AKOS003188453', 'AC-1607', 'CCG-267076', 'DB09218', 'KS-5237', 'NCGC00160384-04', 'SY053237', 'CAS-17737-65-4', 'HY-121235', 'C2619', 'CS-0081284', 'NS00021762', '2-(3-chloro-2-methylphenylamino)nicotinic acid', 'D03555', 'D97348', 'A812252', 'SR-01000338177', 'J-011274', 'Q5135028', 'SR-01000338177-1', ""2-(3'-chloro-2'-methylanilino)-pyridine-3-carboxylic acid"", '3-Pyridinecarboxylic acid, {2-[(3-chloro-2-methylphenyl)amino]-}', 'CLONIXIN', 'Clonixin', '17737-65-4']"	262.050905	2.614580000000001	both	mcedrug	pluskal_fda_drugs_5005_G20_id
ZSDBFLMJVAGKOU-UHFFFAOYSA-N	ZSDBFLMJVAGKOU	O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1	O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1	GLYCEROL PHENYLBUTYRATE	"['GLYCEROL PHENYLBUTYRATE', '611168-24-2', 'Ravicti', 'HPN-100', 'GT4P', 'Glycerolphenylbutyrate', 'HPN100', 'UNII-ZH6F1VCV7B', 'ZH6F1VCV7B', 'Propane-1,2,3-triyl tris(4-phenylbutanoate)', 'Tris(4-phenylbutyryl)glycerol', 'Glyceryl Tri-4-Phenylbutyrate', 'Glyceryl tri-(4-phenylbutyrate)', 'HPN 100', 'TRI(4-PHENYLBUTYRYL)GLYCEROL', 'Glycerol phenylbutyrate [USAN]', 'DTXSID40210005', '2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate', 'GLYCERYL TRI(4-PHENYLBUTYRATE)', 'GLYCERYL TRI (4-PHENYLBUTYRATE)', ""Benzenebutanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester"", 'Glycerol phenylbutyrate (USAN)', 'BENZENEBUTANOIC ACID, 1,2,3-PROPANETRIYL ESTER', 'GPB', 'Glycerol phenylbutyrate [USAN:INN]', 'Ravicti (TN)', 'glycerol-phenylbutyrate', 'glyceroli phenylbutyras', 'fenilbutirato de glicerol', 'phenylbutyrate de glycerol', 'CHEMBL2105745', 'SCHEMBL10102804', 'A16AX09', 'DTXCID00132496', 'HPN-100HPN-100', 'CHEBI:134745', 'HY-B2087', 'GLYCEROL PHENYLBUTYRATE [MI]', 'HPN-100(Glycerol phenylbutyrate)?', 'GLYCEROL PHENYLBUTYRATE [INN]', 's6981', 'AKOS030238862', 'AT33615', 'DB08909', 'GLYCEROL PHENYLBUTYRATE [VANDF]', 'GLYCEROL PHENYLBUTYRATE [WHO-DD]', 'MS-29816', 'CS-0017499', 'GLYCEROL PHENYLBUTYRATE [ORANGE BOOK]', 'NS00072301', 'D10127', 'EN300-20129004', 'Q15322709', '1,3-bis[(4-phenylbutanoyl)oxy]propan-2-yl 4-phenylbutanoate', 'GLYCEROL PHENYLBUTYRATE', 'Glycerol phenylbutyrate', '611168-24-2']"	530.266839	5.889170000000006	positive	mcedrug	pluskal_fda_drugs_5005_G21_id
GFNANZIMVAIWHM-OBYCQNJPSA-N	GFNANZIMVAIWHM	CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F	C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F	triamcinolone	['triamcinolone', '124-94-7', 'Fluoxyprednisolone', 'Aristocort', 'Rodinolone', 'Triamcinolon', 'Kenacort', 'Delphicort', 'Ledercort', 'Tricortale', 'Adcortyl', 'Celeste', 'Triamcet', 'Volon', 'Triam-Tablinen', 'Cinolone-T', 'SK-Triamcinolone', 'Triamcinlon', 'Omcilon', 'Fluoxiprednisolone', 'Triamcinolona', 'Triamcinolonum', 'Triamcinolonum [INN]', 'Tiamcinolonum', 'Triamcinalone', 'Tiamcinolonum [INN-Latin]', 'Triamcinolona [INN-Spanish]', '9alpha-Fluoro-16alpha-hydroxyprednisolone', 'CL 19823', 'Kenacort-AG', 'HSDB 3194', 'UNII-1ZK20VI6TY', '9-alpha-Fluoro-16-alpha-hydroxyprednisolone', 'EINECS 204-718-7', '1ZK20VI6TY', 'NSC 13397', 'NSC-13397', 'BRN 2341955', 'CHEBI:9667', 'Prednisolone, 9-fluoro-16alpha-hydroxy-', '(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'DTXSID1040742', 'Triamcinolone, topical', '9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'NSC13397', 'Triamcinolone (Standard)', 'Aristocort Tablets', 'MLS000028542', 'MLS001066543', '(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'DTXCID9020742', '124-94-7 (free)', '9.alpha.-Fluoro-16.alpha.-hydroxyprednisolone', '4-08-00-03629 (Beilstein Handbook Reference)', 'Triamcinolone [USP:INN:BAN:JAN]', '9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxy-1,4-pregnadiene-3,20-dione', '9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione,9-fluoro-11,16,17,21-tetrahydroxy-, (11b,16a)-', 'SMR000058333', '9-Fluoro-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Prednisolone, 9-fluoro-16.alpha.-hydroxy-', 'Tiamcinolonum (INN-Latin)', 'Triamcinolona (INN-Spanish)', '51855-44-8', 'TRIAMCINOLONE (MART.)', 'TRIAMCINOLONE [MART.]', 'TRIAMCINOLONE (USP-RS)', 'TRIAMCINOLONE [USP-RS]', 'Triamcinolone (USP:INN:BAN:JAN)', 'TRIAMCINOLONE (EP MONOGRAPH)', 'TRIAMCINOLONE [EP MONOGRAPH]', 'TRIAMCINOLONE (USP MONOGRAPH)', 'TRIAMCINOLONE [USP MONOGRAPH]', '11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoro-1,4-pregnadiene-3,20-dione', '9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Kenacort (TN)', 'Triamcinolone (Aristocort)', 'Triamcinolone Acetonide Imp. A (EP); Triamcinolone; Triamcinolone Acetonide Impurity A', '9.alpha.-Fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-1,4-pregnadiene-3,20-dione', '9.alpha.-Fluoro-11.beta.,16.alpha.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11.beta.,16.alpha.)-', 'NCGC00094799-01', 'CAS-124-94-7', 'Prestwick_438', '9-alpha-Fluoro-11-beta,16-alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', '11-beta,16-alpha,17-alpha,21-Tetrahydroxy-9-alpha-fluoro-1,4-pregnadiene-3,20-dione', 'Prestwick0_000120', 'Prestwick1_000120', 'Prestwick2_000120', 'Prestwick3_000120', 'TRIAMCINOLONE [MI]', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,16alpha,17,21-tetrahydroxy-', 'TRIAMCINOLONE [INN]', 'TRIAMCINOLONE [JAN]', 'SCHEMBL4447', 'CHEMBL1451', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11-beta,16-alpha)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11beta,16alpha)', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11beta,16alpha)-', 'TRIAMCINOLONE [HSDB]', 'Lopac0_001179', 'BSPBio_000140', 'TRIAMCINOLONE [VANDF]', 'cid_31307', 'MLS002695935', 'SPBio_002079', 'TRIAMCINOLONE [WHO-DD]', 'BPBio1_000154', 'GTPL2870', 'BDBM41132', 'HY-B0328R', 'Triamcinolone (JP17/USP/INN)', 'GFNANZIMVAIWHM-OBYCQNJPSA-N', 'HMS1568G22', 'HMS2090D12', 'HMS2095G22', 'HMS2231E20', 'HMS3263L19', 'HMS3712G22', 'TRIAMCINOLONE [GREEN BOOK]', 'TRIAMCINOLONE [ORANGE BOOK]', 'BCP11941', 'EX-A4109', 'HY-B0328', 'Tox21_111332', 'Tox21_300178', 'Tox21_501179', 'MFCD00010477', 's1933', 'AKOS015895436', 'Tox21_111332_1', 'AC-2072', 'CCG-205253', 'DB00620', 'LP01179', 'SDCCGSBI-0051146.P002', '11.beta.,16.alpha.,17.alpha., 21-Tetrahydroxy-9.alpha.-fluoro-1,4-pregnadiene-3,20-dione', 'BRN-2341955', 'SMP1_000300', 'NCGC00021580-03', 'NCGC00021580-04', 'NCGC00021580-05', 'NCGC00021580-06', 'NCGC00021580-07', 'NCGC00021580-08', 'NCGC00021580-16', 'NCGC00178404-03', 'NCGC00254049-01', 'NCGC00261864-01', 'AS-13657', 'NCI60_000750', 'CS-0695010', 'EU-0101179', 'NS00007956', 'D00385', 'E70344', 'EN300-7400440', 'SR-01000000079', 'Q1074056', 'SR-01000000079-3', 'BRD-K77554836-001-03-3', 'BRD-K77554836-001-14-0', 'TRIAMCINOLONE ACETONIDE IMPURITY A [EP IMPURITY]', 'Triamcinolone, British Pharmacopoeia (BP) Reference Standard', 'Triamcinolone, European Pharmacopoeia (EP) Reference Standard', 'WLN: L E5 B666 OV KU MUTJ A1 BF CQ E1 FV1Q FQ GQ', 'Triamcinolone, United States Pharmacopeia (USP) Reference Standard', '3-[2[[(1,1-DIMETHYLETHYL)DIMETHYLSILYL]OXY]ETHYL]-PIPERIDINE', '9.alpha.-Fluoro-11.beta.,17,21-tetrahydroxy-1,4-pregnadiene-3,20-dione', '9.alpha.-Fluoro-11.beta.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-', '(11beta,16alpha)-9-Fluoro-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione', '11.beta.,17.alpha.,21-Tetrahydroxy-9.alpha.-fluoro-1,4-pregnadiene-3,20-dione', '9-FLUORO-11,BETA,,16.ALPHA.,17,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE', '9.alpha.-Fluoro-11.beta.,17.alpha.,21-tetrahydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11.beta.,16.alpha.)-', 'Pregna-1,4-diene-3, 20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-', '(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '(1S,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,2,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '9.alpha.-Fluoro-11.beta.,16.alpha.,17.alpha., 21-tetrahydroxypregna-1,4-diene-3,20-dione', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11,16,17,21-TETRAHYDROXY-, (11.BETA.,16.ALPHA.)', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17,21-tetrahydroxy-, (11beta,16alpha)-, tetrahydro deriv.', 'triamcinolone', 'Triamcinolone', '124-94-7']	394.179167	0.6204999999999998	both	mcedrug	pluskal_fda_drugs_5005_G21_id
PQFRTXSWDXZRRS-UHFFFAOYSA-N	PQFRTXSWDXZRRS	Cn1c([N+](=O)[O-])cnc1COC(N)=O	Cn1c([N+](=O)[O-])cnc1COC(N)=O	ronidazole	['ronidazole', '7681-76-7', 'Ronidazol', 'Ridzol', 'Ridzol P', 'Ridazole', 'Dugro', '(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate', '(1-Methyl-5-nitroimidazol-2-yl)methyl carbamate', 'Ronidazolum', 'Ronidazol-pharmachim', '1H-Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate (ester)', 'Ronidazol [INN-Spanish]', 'Ronidazolum [INN-Latin]', '1-Methyl-5-nitroimidazole-2-methanol carbamate ester', 'EINECS 231-675-1', 'NSC-757865', 'BRN 0886221', 'DTXSID6045400', 'UNII-E01R4M1063', 'AI3-27430', '1-Methyl-5-nitro-1H-imidazole-2-methanol carbamate ester', 'E01R4M1063', 'MLS000028665', 'Carbamidsaeure-((1-methyl-5-nitroimidazol-2-yl)methyl)ester', 'DTXCID4025400', 'CHEBI:141154', '(1-methyl-5-nitro-imidazol-2-yl)methyl carbamate', '5-23-10-00553 (Beilstein Handbook Reference)', 'Ronidazole (USAN)', 'NSC 757865', 'NCGC00016685-05', 'SMR000058887', 'CAS-7681-76-7', 'Ronidazol (INN-Spanish)', 'RONIDAZOLE [USAN]', 'Ronidazolum (INN-Latin)', 'RONIDAZOLE (MART.)', 'RONIDAZOLE [MART.]', 'carbamic acid (1-methyl-5-nitro-2-imidazolyl)methyl ester', 'MCMN', 'Ronidazol-pharmachim [Bulgarian]', 'SR-01000000287', 'Ronidazole [USAN:INN:BAN]', '1-Methyl-5-nitro-1H-imidazole-2-methanol 2-Carbamate', 'Spectrum_001147', 'RONIDAZOLE [MI]', 'RONIDAZOLE [INN]', 'Opera_ID_1383', 'Prestwick0_001115', 'Prestwick1_001115', 'Prestwick2_001115', 'Prestwick3_001115', 'Spectrum2_001037', 'Spectrum3_001461', 'Spectrum4_000450', 'Spectrum5_001151', '1-Methyl-2-carbamoyloxymethyl-5-nitroimidazole', '1-Methyl-2-(carbamoyloxymethyl)-5-nitroimidazole', 'BSPBio_001250', 'BSPBio_002981', 'KBioGR_000840', 'KBioSS_001627', 'DivK1c_000927', 'SCHEMBL635714', 'SPECTRUM1501154', 'SPBio_001253', 'SPBio_003115', 'Ronidazole, analytical standard', 'BPBio1_001375', 'CHEMBL290299', 'CHEBI:94804', 'HMS502O09', 'KBio1_000927', 'KBio2_001627', 'KBio2_004195', 'KBio2_006763', 'KBio3_002481', 'NINDS_000927', 'HMS1571O12', 'HMS1921L13', 'HMS2092H21', 'HMS2098O12', 'HMS2236G04', 'HMS3370P07', 'HMS3652I06', 'HMS3715O12', 'Pharmakon1600-01501154', 'HY-B0565', 'Tox21_110560', 'Tox21_303404', 'CCG-40249', 'MFCD00133801', 'NSC757865', 'AKOS016014971', 'Tox21_110560_1', 'Ronidazole (1000 ug/mL in Methanol)', 'IDI1_000927', 'NCGC00016685-01', 'NCGC00016685-02', 'NCGC00016685-03', 'NCGC00016685-04', 'NCGC00016685-06', 'NCGC00016685-07', 'NCGC00016685-11', 'NCGC00021749-03', 'NCGC00021749-04', 'NCGC00021749-05', 'NCGC00257484-01', 'AS-10175', 'SBI-0051664.P002', 'AB00052226', 'NS00000699', 'S4062', 'SW197236-3', 'A19431', 'D05752', 'AB00052226_14', 'AB00052226_15', 'Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate', 'Q7365706', 'SR-01000000287-2', 'SR-01000000287-3', 'BRD-K94266545-001-15-9', '(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate #', '1-methyl-5-nitro-1h-imidazole-2-methanolcarbamateester', '1H-Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate', '1-methyl-5-nitro-1H-imidazole-2-methanol  carbamate ester', 'Ronidazole; (1-Methyl-5-nitro-imidazol-2-yl)methyl carbamate', 'ronidazole', 'Ronidazole', '7681-76-7']	200.054555	-0.5117200000000002	positive	mcedrug	pluskal_fda_drugs_5005_G21_id
QCGUSIANLFXSGE-GFCCVEGCSA-N	QCGUSIANLFXSGE	Cn1nnc(-c2ncc(-c3c(F)cc(N4CC(COP(=O)(O)O)OC4=O)cc3)cc2)n1	Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3)cc2)n1	Tedizolid phosphate	['Tedizolid phosphate', '856867-55-5', 'Torezolid phosphate', 'Sivextro', 'TR-701FA', 'TR-701 FA', '(R)-(3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-2-oxooxazolidin-5-yl)methyl dihydrogen phosphate', 'Tedizolid (phosphate)', 'CHEBI:83326', 'TR-701-FA', 'UNII-O7DRJ6R4DW', 'O7DRJ6R4DW', 'Tedizolid phosphate [USAN]', 'DTXSID30234977', '856867-55-5 (phosphate)', 'TR-701 FREE ACID PHOSPHATE', 'DA7218', '[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate', '[(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate', '2-OXAZOLIDINONE, 3-(3-FLUORO-4-(6-(2-METHYL-2H-TETRAZOL-5-YL)-3-PYRIDINYL)PHENYL)-5-((PHOSPHONOOXY)METHYL)-, (5R)-', 'MFCD28098176', 'TedizolidPhosphate', 'tedizolid-phosphate', 'Sivextro (TN)', '((5R)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl)methyl dihydrogen phosphate', '((5R)-3-(3-FLUORO-4-(6-(2-METHYL-2H-TETRAZOL-5-YL)PYRIDIN-3-YL)PHENYL)-2-OXOOXAZOLIDIN-5-YL)METHYL HYDROGEN PHOSPHATE', '(5R)-3-[3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-5-[(phosphonooxy)methyl]-2-oxazolidinone; TR 701FA; Tedizolid Hydrogen Phosphate; Tedizolid Phosphate', '[(5R)-3-{3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxooxazolidin-5-yl]methyl hydrogen phosphate', 'DA-7218 FREE ACID', 'SCHEMBL1557561', 'CHEMBL2105669', 'TEDIZOLID PHOSPHATE [MI]', 'Tedizolid phosphate (JAN/USAN)', 'AMY9256', 'DTXCID60157468', 'TEDIZOLID PHOSPHATE [JAN]', 'TR701', 'TEDIZOLID PHOSPHATE [VANDF]', 'BCP10960', 'EX-A5792', 'BDBM50017198', 'HY-14855B', 's4641', 'TEDIZOLID PHOSPHATE [WHO-DD]', 'AKOS027250820', 'CCG-269233', 'CS-5004', 'DB09042', 'NCGC00482851-02', 'TEDIZOLID PHOSPHATE [ORANGE BOOK]', 'AS-57141', 'NS00072496', 'D09686', 'EN300-7407866', 'TR701-FA; TR-701-FA; TR 701-FA', 'A863474', 'Q21011227', '((5R)-3-(3-Fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-2-oxooxazolidin-5- yl)methyl hydrogen phosphate', '(5R)-(3-(3-Fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-2-oxooxazolidin-5-yl)methyl dihydrogen phosphate', '{[(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methoxy}phosphonic acid', '2-Oxazolidinone, 3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl)phenyl)-5- ((phosphonooxy)methyl)-, (5R)-', 'Tedizolid phosphate', 'Tedizolid (phosphate)', '856867-55-5']	450.085297	0.3720499999999999	both	mcedrug	pluskal_fda_drugs_5005_G21_id
YXSLJKQTIDHPOT-LJCJQEJUSA-N	YXSLJKQTIDHPOT	COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)cc2)cc1	COc1c(OC)cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2cc(OC)c(OC)cc2)cc1	Cisatracurium	"['Cisatracurium', 'Cisatracurium cation', '96946-41-7', 'Cisatracurium ion', 'UNII-QX62KLI41N', 'QX62KLI41N', ""(1R-cis,1'R-cis)-atracurium"", 'CHEBI:140621', 'DTXSID60873212', ""(1R,2R,1'R,2'R)-atracurium"", ""(1R,2R,1'R,2'R)-2,2'-(PENTANE-1,5-DIYLBIS(OXY(3-OXOPROPANE-3,1-DIYL)))BIS(1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINIUM)"", ""(1r,2r,1'r,2'r)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,2R,1'R,2'R)-"", ""Isoquinolinium, 2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,1'R,2R,2'R)-"", ""(1R-cis,1'R-cis)-2,2'-(pentane-1,5-diylbis(oxy(3-oxopropane-3,1-diyl)))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium)"", ""(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]"", 'SKE79AOA7L', 'CISATRACURIUM [VANDF]', 'CISATRACURIUM [WHO-DD]', 'CHEMBL1201248', 'SCHEMBL13057748', 'DTXCID90820714', 'DB00565', 'DB13450', '5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate', 'NS00073635', 'AB01566880_01', ""ATRACURIUM, (1R,1'R,2R,2'R)-(+/-)-"", ""(1R,1'R,2R,2'R)-2,2'-((Pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium)"", ""RAC-(1R,2R,1'R,2'R)-2,2'-(PENTANE-1,5-DIYLBIS(OXY(3-OXOPROPANE-3,1-DIYL)))BIS(1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINIUM)"", 'Cisatracurium besylate', '96946-42-8', 'Nimbex', 'Cisatracurium besilate', 'Cisatracurium (besylate)', 'NIMBEX PRESERVATIVE FREE', 'UNII-80YS8O1MBS', 'Cisatracurium (as besilate)', '80YS8O1MBS', '51W89', 'Cisatracurium besylate [USAN]', 'CHEBI:3721', ""Atracurium besylate 1R-cis,1R'-cis form"", ""(1R-cis,1'R-cis)-Atracurium besylate"", 'Cisatracurium Besylate Preservative Free', 'Cisatracurium besilate [INN]', 'cisatracurium dibenzenesulfonate', ""(1R,1'R,2R,2'R)-2,2'-((pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium) benzenesulfonate"", '(1R,2R)-2-(2-Carboxyethyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinolinium benzenesulfonate, pentamethylene ester', 'Cisatracurium Besylate (~90%)', '96946-42-8 (besylate)', 'DTXSID10895045', '51-W89', '51W-89', '51-W-89', ""(1R,2R,1'R,2'R)-atracurium besylate"", 'Cisatracurium besilate (INN)', 'CISATRACURIUM BESILATE (MART.)', 'CISATRACURIUM BESILATE [MART.]', 'CISATRACURIUM BESYLATE (USP-RS)', 'CISATRACURIUM BESYLATE [USP-RS]', ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,1'R,2R,2'R)-, BENZENESULFONATE (1:2)"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,1'R,2R,2'R)-, DIBENZENESULFONATE"", 'CISATRACURIUM BESILATE (EP MONOGRAPH)', 'CISATRACURIUM BESILATE [EP MONOGRAPH]', 'CISATRACURIUM BESYLATE (USP MONOGRAPH)', 'CISATRACURIUM BESYLATE [USP MONOGRAPH]', 'Nimbium', 'Nimbex Forte', 'NCGC00017127-01', ""(1R-cis,1'R-cis)-2,2'-(pentane-1,5-diylbis(oxy(3-oxopropane-3,1-diyl)))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium) bisbenzenesulfonate"", ""(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate"", 'CAS-64228-81-5', 'Nimbex (TN)', 'Cis-Atracurium Besylate', ""Isoquinolinium,2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-,(1R,1'R,2R,2'R)-, dibenzenesulfonate"", 'Y78PS7MEDE', 'SCHEMBL40669', 'Cisatracurium besylate (USP)', 'Cisatracurium besylate (Nimbex)', 'CHEMBL1200641', 'XXZSQOVSEBAPGS-DONVQRBFSA-L', 'DTXCID601324601', 'HMS3715P04', 'HMS3884L07', 'CISATRACURIUM BESYLATE [MI]', 'EX-A2646', 's2113', 'CISATRACURIUM BESYLATE [VANDF]', 'AKOS026750111', 'CCG-221271', 'CISATRACURIUM BESILATE [WHO-DD]', 'BS-17985', 'HY-13596', ""Isoquinolinium, 2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, dibenzenesulfonate, (1R-(1alpha,2alpha(1'R(sup *),2'R(sup *))))-"", 'CISATRACURIUM BESYLATE [ORANGE BOOK]', 'SW222230-1', '51 W89', 'D00759', 'EN300-220765', 'Q267669', 'W-60404', 'Z2185279095', ""ATRACURIUM BESYLATE, (1R,1'R,2R,2'R)-(+/-)-"", 'Cisatracurium besilate, EuropePharmacopoeia (EP) Reference Standard', 'Cisatracurium besylate, United States Pharmacopeia (USP) Reference Standard', 'Cisatracurium for peak identification, EuropePharmacopoeia (EP) Reference Standard', 'Cisatracurium for system suitability, EuropePharmacopoeia (EP) Reference Standard', ""(1R,1'R,2R,2'R)-2,2'-((pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium)benzenesulfonate"", '(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dibenzenesulfonate', ""(1R,2R,1'R,2'R)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate"", 'benzenesulfonate;5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate', ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,1'R,2R,2'R)-REL, DIBENZENESULFONATE"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, DIBENZENESULFONATE, (1R-(1.ALPHA.,2.ALPHA.(1'R*,2'R*)))-"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, DIBENZENESULFONATE, (1R-(1alpha,2alpha(1'R*,2'R*)))-"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, DIBENZENESULPHONATE, (1R-(1.ALPHA.,2.ALPHA.(1'R*,2'R*)))-"", ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, DIBENZENESULPHONATE, (1R-(1alpha,2alpha(1'R*,2'R*)))-"", 'Cisatracurium', 'Cisatracurium (besylate)', '96946-42-8']"	928.507429	4.037960000000008	missing	mcedrug	pluskal_fda_drugs_5005_G21_id
SBNFWQZLDJGRLK-UHFFFAOYSA-N	SBNFWQZLDJGRLK	CC(C)=CC1C(C(=O)OCc2cc(Oc3ccccc3)ccc2)C1(C)C	CC(C)=CC1C(C(=O)OCc2cc(Oc3ccccc3)ccc2)C1(C)C	phenothrin	['phenothrin', '26002-80-2', 'Sumithrin', 'Phenoxythrin', 'Phenothrine', 'Pibutin', 'Sumitrin', 'Duet', 'Anchimanaito 20S', 'Solo (insecticide)', 'Multicide 2154', 'Fenotrina', 'S 2539 (pesticide)', '188023-86-1', '3-Phenoxybenzyl chrysanthemate', 'Hegor antipoux', 'D-phenotrhin', 'OMS 1809', 'OMS 1810', 'PT 515', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-,(3-phenoxyphenyl)methyl ester', 'NSC-758668', 'S-2539F', '(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-phenoxyphenyl)methyl ester', 'DTXSID7032688', 'Wellcide', 'CHEBI:34916', 'm-Phenoxybenzyl 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate', 'Phenothrin (INN)', '2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid m-phenoxybenzyl ester', '3-Phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', '2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester', 'Phenothrin 10 microg/mL in Isooctane', 'NCGC00094561-01', 'PHENOTHRIN [INN]', '707484X33X', 'Benzyl alcohol, m-phenoxy-, 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, m-phenoxybenzyl ester', 'Fenotrina [Spanish]', 'Phenothrine [French]', 'Phenothrinum [Latin]', 'DTXCID00196513', 'Caswell No. 652B', 'Phenothrinum', 'Phenothrin [INN:BAN]', 'Phenothrine [ISO-French]', 'Phenothrin [ISO]', 'CAS-26002-80-2', 'CCRIS 2502', 'HSDB 3922', 'Phenothrin [BSI:ISO]', 'EINECS 247-404-5', 'S-2539', 'ENT 27 972', 'EPA Pesticide Chemical Code 069005', 'Phonothrin', 'delta-(cis-trans)-Phenothrin', 'AI3-29062', '3-Phenoxybenzyl (+-)-cis-trans-chrysanthemate', '3-Phenoxybenzyl (1RS)-cis,trans-chrysanthemate', 'UNII-707484X33X', '3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate', 'Hegor antipoux (TN)', 'Spectrum_001981', 'Phenothrin (>90%)', 'PHENOTHRIN [MI]', 'SpecPlus_000796', 'PHENOTHRIN [JAN]', '3-Phenoxybenzyl 2-dimethyl-3-(methylpropenyl)cyclopropanecarboxylate', 'Spectrum3_001204', 'Spectrum4_000583', 'Spectrum5_000644', 'PHENOTHRIN [HSDB]', 'PHENOTHRIN [MART.]', '(3-Phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate', '3-Phenoxybenzyl (1RS)-cis,trans-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', '3-Phenoxybenzyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', 'PHENOTHRIN [WHO-DD]', 'SCHEMBL74649', 'BSPBio_002588', 'KBioGR_001046', 'KBioSS_002547', 'MLS004712075', 'DivK1c_006892', 'SPECTRUM1504098', 'delta -(cis-trans)-Phenothrin', 'CHEMBL1322884', 'SCHEMBL24119149', 'KBio1_001836', 'KBio2_002538', 'KBio2_005106', 'KBio2_007674', 'KBio3_002088', 'm-Phenoxybenzyl (1R-cis)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', 'HMS1922B17', 'Pharmakon1600-01504098', 'BBA00280', 'HY-B1072', 'Tox21_111297', 'Tox21_301570', 'CCG-38960', 'NSC758668', 'AKOS015914551', 'Tox21_111297_1', 'CS-4628', 'DB13717', 'NSC 758668', 'm-Phenoxybenzyl (+-)-cis,trans-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate', 'NCGC00094561-02', 'NCGC00094561-03', 'NCGC00094561-04', 'NCGC00094561-06', 'NCGC00255299-01', 'AS-76801', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 3-(phenoxyphenyl)methyl ester', 'Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 3-(phenoxyphenyl)methyl ester, cis,trans-(+/-)-', 'SMR001563205', '3-Phenoxybenzyl-d-cis.trans-chrysanthemate', 'SBI-0051922.P002', 'FT-0630520', 'FT-0630521', 'NS00099457', 'SW220054-1', 'Phenothrin, PESTANAL(R), analytical standard', 'D08357', 'S 2539', 'AB00052445_02', 'AB00052445_03', 'A818137', 'Q999813', 'SR-01000872757', 'J-016219', 'SR-01000872757-1', 'BRD-A22106989-001-01-9', 'BRD-A22106989-001-02-7', '(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate', '2,2-Dimethyl-3-(2-methylpropenyl-1)cyclopropancarbonic acid, 3-phenoxybenzyl ester', '3-Phenoxybenzyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate #', '3-PHENOXYBENZYL 2,2-DIMETHYL-3-(2-METHYLPROPENYL)CYCLOPROPANECARBOXYLATE', '3-phenoxyphenylmethyl 2,2-dimethyl- 3-(2-methyl-1-propenyl)cyclopropanecarboxylate', 'Cyclopropanecarboxylic acid,2,2-dimethyl-3-(2-methylpropen-1-yl), 3-phenoxybenzyl ester', '2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxy-phenyl)methyl ester', 'M-PHENOXYBENZYL (+/-)-CIS,TRANS-2,2-DIMETHYL-3-(2-METHYLPROPENYL)CYCLOPROPANECARBOXYLATE', 'phenothrin', 'Phenothrin', '26002-80-2']	350.188195	4.780970000000004	missing	mcedrug	pluskal_fda_drugs_5005_G21_id
VDUWPHTZYNWKRN-UHFFFAOYSA-N	VDUWPHTZYNWKRN	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	cinoxacin	['cinoxacin', '28657-80-9', 'Cinobac', 'Compound 64716', 'Cinoxacino', 'Cinoxacinum', 'Cinobactin', 'Cinoxacine', 'Uronorm', 'Cinx', 'Lilly 64716', 'Cinoxacine [INN-French]', 'Cinoxacinum [INN-Latin]', 'Cinoxacino [INN-Spanish]', '1-Ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-3-carboxylic acid', 'NSC 304467', 'UNII-LMK22VUH23', 'EINECS 249-133-8', 'LMK22VUH23', 'NSC-304467', 'BRN 1084304', 'CCRIS 8206', 'CHEBI:3716', 'MLS000069630', '1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'DTXSID8022822', '1-Ethyl-1,4-dihydro-4-oxo(1,3)dioxolo(4,5-g)cinnoline-3-carboxylic acid', '1-Ethyl-1,4-dihydro-4-oxo[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', '1-Ethyl-4-oxo-1,4-dihydro-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'SMR000058232', '[1,3]Dioxolo[4,5-g]cinnoline-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-', 'DTXCID202822', 'Clinoxacin', 'Azolinic Acid', '(1,3)Dioxolo(4,5-g)cinnoline-3-carboxylic acid, 1,4-dihydro-1-ethyl-4-oxo-', '(1,3)Dioxolo(4,5-g)cinnoline-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-', '1-Ethyl-4-oxo-1,4-dihydro[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'NSC304467', 'Cinoxacin [USAN:USP:INN:BAN:JAN]', 'NCGC00015277-02', 'CAS-28657-80-9', 'Cinoxacine (INN-French)', 'Cinoxacinum (INN-Latin)', 'Cinoxacino (INN-Spanish)', 'CINOXACIN (MART.)', 'CINOXACIN [MART.]', '1-ethyl-4-oxo-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'CINOXACIN (USP IMPURITY)', 'CINOXACIN [USP IMPURITY]', 'Acid, Azolinic', 'Cinoxacin (USAN:USP:INN:BAN:JAN)', '(1,3)DIOXOLO(4,5-G)CINNOLINE-3-CARBOXYLIC ACID, 1-ETHYL-1,4-DIHYDRO-4-OXO', 'Cinobac (TN)', 'SR-01000000129', 'cinoxacina', 'Noxigram', '1-ethyl-4-oxo-1,4-dihydro(1,3)dioxolo(4,5-g)cinnoline-3-carboxylic acid', '5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta(b)naphthalene-7-carboxylic acid', '5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta[b]naphthalene-7-carboxylic acid', 'TNP00246', 'Prestwick_239', 'Spectrum_000152', 'CINOXACIN [INN]', 'CINOXACIN [JAN]', 'CINOXACIN [MI]', 'CINOXACIN [USAN]', 'Opera_ID_1392', 'Prestwick0_000780', 'Prestwick1_000780', 'Prestwick2_000780', 'Prestwick3_000780', 'Spectrum2_000570', 'Spectrum3_000352', 'Spectrum4_000289', 'Spectrum5_000749', 'CINOXACIN [VANDF]', 'Lopac-C-8645', 'C 8645', 'cid_2762', 'CINOXACIN [WHO-DD]', 'CHEMBL1208', 'Lopac0_000309', 'Oprea1_131085', 'SCHEMBL43770', 'BSPBio_000860', 'BSPBio_002043', 'KBioGR_000818', 'KBioSS_000632', 'MLS001148076', 'DivK1c_000318', 'SPECTRUM1500190', 'SPBio_000360', 'SPBio_002799', 'Cinoxacin (JP17/USP/INN)', 'BPBio1_000946', 'CINOXACIN [ORANGE BOOK]', 'BDBM39350', 'GTPL12401', 'HMS500P20', 'KBio1_000318', 'KBio2_000632', 'KBio2_003200', 'KBio2_005768', 'KBio3_001263', 'J01MB06', 'NINDS_000318', 'HMS1570K22', 'HMS1920O11', 'HMS2091E18', 'HMS2097K22', 'HMS2235K07', 'HMS3260N20', 'HMS3370B19', 'HMS3714K22', 'Pharmakon1600-01500190', 'HY-B1085', 'Tox21_110121', 'Tox21_500309', 'CCG-39160', 'MFCD00056776', 'NSC756695', '1-ethyl-4-oxohydro-7H-1,3-dioxoleno[4,5-g]cinnoline-3-carboxylic acid', 'AKOS022507372', 'Tox21_110121_1', 'CS-4652', 'DB00827', 'LP00309', 'NSC-756695', 'SDCCGSBI-0050297.P005', 'IDI1_000318', 'NCGC00015277-01', 'NCGC00015277-03', 'NCGC00015277-04', 'NCGC00015277-05', 'NCGC00015277-06', 'NCGC00015277-07', 'NCGC00015277-08', 'NCGC00015277-09', 'NCGC00015277-10', 'NCGC00015277-11', 'NCGC00015277-12', 'NCGC00015277-13', 'NCGC00015277-14', 'NCGC00015277-17', 'NCGC00015277-21', 'NCGC00023754-03', 'NCGC00023754-04', 'NCGC00023754-05', 'NCGC00023754-06', 'NCGC00023754-07', 'NCGC00260994-01', 'AS-73151', 'SBI-0050297.P004', 'EU-0100309', 'FT-0602947', 'NS00006827', 'SW196546-3', 'A12385', 'C08052', 'D00872', 'EN300-267813', 'AB00051948_17', 'AB00051948_18', 'A819523', 'J-017182', 'Q1639588', 'SR-01000000129-2', 'SR-01000000129-4', 'SR-01000000129-7', 'BRD-K14704277-001-05-1', 'BRD-K14704277-001-15-0', '1-Ethyl-1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', 'Z2065671138', 'Cinoxacin, United States Pharmacopeia (USP) Reference Standard', '[1,5-g]cinnoline-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-', '1-Ethyl-1,4-dihydro-4-oxo(1,3)dioxolo(4,5-g)cinnoline-3-carboxylicacid', '1-ethyl-4-oxidanylidene-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid', '5-Ethyl-8-oxo-5,8-dihydro(1,3)dioxolo(4,5-g)cinnoline-7-carboxylic acid', '1-Ethyl-1,4-Dihydro-4-oxo (1,3) Dioxolo (4,5-g) Cinnoline-3-Carboxylic Acid', 'cinoxacin', 'Cinoxacin', '28657-80-9']	262.058971	0.3352399999999999	positive	mcedrug	pluskal_fda_drugs_5005_G21_id
WTQYWNWRJNXDEG-RBZJEDDUSA-N	WTQYWNWRJNXDEG	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2	CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2	anisodamine	['anisodamine', '55869-99-3', 'Hyoscyamine, 6-hydroxy-', 'Anisodamine, (+/-)-', 'Raceanisodamine [WHO-DD]', 'U5AC4ZPQ36', 'Raceanisodamine', '6.beta.-Hydroxyhyoscyamine', 'UNII-U5AC4ZPQ36', '(-)-6.beta.-hydroxyhyoscyamine', '6-Hydroxyhyoscyamine', '[(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate', '01343Q8EL8', '[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate', 'alpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', '85760-60-7', '(1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL (2S)-3-HYDROXY-2-PHENYLPROPANOATE', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-rel-', '654-II', 'UNII-01343Q8EL8', 'OVR', 'ANISODAMINE [MART.]', 'ANISODAMINE [WHO-DD]', 'CHEMBL2165224', 'WTQYWNWRJNXDEG-RBZJEDDUSA-N', 'DTXSID301025872', 'GLXC-25555', 'HY-N0584', 'AKOS015955736', 'CCG-221772', 'CS-4549', 'DB11785', 'NCGC00485098-01', 'NCGC00485098-02', 'MS-24415', 'NS00069083', '(S)-3-hydroxy-2-phenyl-propionic acid (1r,3s,5r,6S)-6-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester, AldrichCPR', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-REL-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (1R-(1-alpha,3-beta(S*),5-alpha,6-alpha))-', 'anisodamine', 'Anisodamine', '55869-99-3']	305.162708	0.8469899999999992	positive	mcedrug	pluskal_fda_drugs_5005_G21_id
VYQNWZOUAUKGHI-UHFFFAOYSA-N	VYQNWZOUAUKGHI	Oc1ccc(OCc2ccccc2)cc1	Oc1ccc(OCc2ccccc2)cc1	Monobenzone	['Monobenzone', '4-Benzyloxyphenol', '103-16-2', '4-(Benzyloxy)phenol', 'Hydroquinone monobenzyl ether', 'Benoquin', 'P-(BENZYLOXY)PHENOL', 'Benzoquin', 'Monobenzyl hydroquinone', 'Hydroquinone benzyl ether', 'Leucodinine', 'Monobenzon', 'Superlite', 'Agerite alba', '4-(Phenylmethoxy)phenol', 'p-Hydroxyphenyl benzyl ether', 'Dermochinona', 'Carmifal', 'Depigman', 'Pigmex', 'Benzyl p-hydroxyphenyl ether', 'Monobenzyl ether hydroquinone', 'Alba-Dome', '4-(Benzyloxyl)phenol', 'Agerite', 'Benzyl hydroquinone', 'Phenol, 4-(phenylmethoxy)-', 'Monobenzona', 'Monobenzonum', 'Monobenzone [INN]', '4-phenylmethoxyphenol', 'Monobenzonum [INN-Latin]', 'Monobenzona [INN-Spanish]', 'Superlite (antioxidant)', 'P-BENZYLOXYPHENOL', 'Monobenzyl Ether of Hydroquinone', 'Alba', 'Hydrochinon monobenzylether [Czech]', 'Phenol, p-(benzyloxy)-', 'Hydrochinon monobenzylether', '4-Benzyloxy-phenol', '4-phenylmethoxy-phenol', 'NSC 2132', 'NSC-2132', 'MFCD00002333', '9L2KA76MG5', 'CHEBI:34380', 'Monobenzone (Benoquin)', '4-benzyloxy phenol', 'PBP', 'DTXSID2020717', 'NSC33918', 'NCGC00016360-01', 'CAS-103-16-2', 'WLN: QR DO1R', 'MONOBENZONE (MART.)', 'MONOBENZONE [MART.]', 'MONOBENZONE (USP-RS)', 'MONOBENZONE [USP-RS]', 'DTXCID00717', 'MONOBENZONE (USP MONOGRAPH)', 'MONOBENZONE [USP MONOGRAPH]', 'Benoquin (TN)', 'HSDB 4019', 'SR-05000001819', 'Monobenzone (USP/INN)', 'Monobenzone [USP:INN]', 'EINECS 203-083-3', 'BRN 1958305', 'UNII-9L2KA76MG5', '4-benzoxyphenol', 'AI3-14325', '4-benzyloxylphenol', 'p-benzyloxy phenol', 'p-benzyloxy-phenol', 'Monobenzone, USP', '4(benzyloxy)phenol', '(p)-Benzyloxyphenol', 'MBEH', '4-(benzyloxy)-phenol', 'para-(Benzyloxy)phenol', 'MONOBENZONE [MI]', 'Prestwick0_000912', 'Prestwick1_000912', 'Prestwick2_000912', 'Prestwick3_000912', 'MONOBENZONE [HSDB]', 'MONOBENZONE [VANDF]', 'CHEMBL1388', 'Oprea1_698781', 'SCHEMBL35631', 'BSPBio_000784', 'MONOBENZONE [WHO-DD]', '4-(Benzyloxy)phenol, 98%', '4-06-00-05728 (Beilstein Handbook Reference)', 'BIDD:ER0003', 'SPBio_002973', 'BPBio1_000864', 'GTPL6830', '4-(Benzyloxy)phenol, >=99%', 'D11AX13', 'MONOBENZONE [ORANGE BOOK]', 'NSC2132', 'HMS1570H06', 'HMS1580P12', 'HMS2097H06', 'HMS3655K15', 'HMS3714H06', 'Pharmakon1600-01503031', '4-(Benzyloxy)phenol (Monobenzone)', 'BCP09974', 'CS-B0870', 'Tox21_110396', 'Tox21_201147', 'BDBM50410520', 'NSC-33918', 'NSC758211', 's1652', 'AKOS000119555', 'Tox21_110396_1', 'AC-2492', 'CCG-213094', 'DB00600', 'NSC-758211', 'PS-8213', 'NCGC00016360-02', 'NCGC00016360-03', 'NCGC00016360-05', 'NCGC00016360-06', 'NCGC00258699-01', 'HY-30272', 'SY001650', 'AB00513959', 'AM20020110', 'B1104', 'FT-0616695', 'NS00001735', 'SW197310-3', 'EN300-20495', 'D05072', 'F11201', 'AB00513959-03', 'AB00513959_04', 'AB00513959_05', 'A800687', 'Q-200440', 'Q2768526', 'SR-05000001819-1', 'SR-05000001819-2', 'SR-05000001819-3', 'BRD-K54262262-001-01-7', 'BRD-K54262262-001-06-6', 'F0777-0782', 'Z104478412', 'Hydroquinone Monobenzylether; 4-Benzyloxyphenol; 4-(Benzyloxy)phenol', 'Monobenzone, United States Pharmacopeia (USP) Reference Standard', 'Monobenzone', 'Monobenzone', '103-16-2']	200.08373	1.99167	missing	mcedrug	pluskal_fda_drugs_5005_G22_id
TWHZNAUBXFZMCA-UHFFFAOYSA-N	TWHZNAUBXFZMCA	COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1	COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1	Acotiamide	['Acotiamide', '185106-16-5', 'Acotiamide [INN]', 'UNII-D42OWK5383', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide', 'CHEMBL2107723', 'CHEBI:34523', 'YM 443', 'C14127', 'D42OWK5383', 'N-(2-(Diisopropylamino)ethyl)-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide', 'N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide', 'AC1NQZWJ', 'ACOTIAMIDE [MI]', 'ACOTIAMIDE [WHO-DD]', 'SCHEMBL1043131', 'DTXSID40870163', 'HMS3886O11', 'BCP21087', 'MZ-338', 's5075', 'AKOS025401963', 'CCG-269239', 'DB12482', 'SB19646', 'NCGC00506872-01', 'AC-27642', 'N-[2-(diisopropylamino)ethyl]-2-[(2-hydroxy-4,5-dimethoxy-benzoyl)amino]thiazole-4-carboxamide', 'HY-121467', 'CS-0082145', 'NS00068788', 'Acotiamide; MZ-338; UNII-D42OWK5383;', 'F14756', 'A899477', 'Q4674598', 'YM443; YM-443; YM 443; Z338; Z-338; Z 338', '4-THIAZOLECARBOXAMIDE, N-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-2-((2-HYDROXY-4,5-DIMETHOXYBENZOYL)AMINO)-', 'N-(2-(Bis(1-methylethyl)amino)ethyl)-2-((2-hydroxy-4,5-dimethoxybenzoyl)amino)thiazol-4-carboxamide', 'N-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-2-((2-HYDROXY-4,5-DIMETHOXYBENZOYL)AMINO)THIAZOLE-4-CARBOXAMIDE', '773092-05-0', 'Acotiamide hydrochloride trihydrate', 'Acotiamide hydrochloride hydrate', 'YM-443', 'YM443', 'Acotiamide hydrochloride [USAN]', 'Z-338', '773092-05-0 (HCl hydrate)', 'NMW7447A9A', 'N-(2-(diisopropylamino)ethyl)-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide hydrochloride trihydrate', 'Acotiamide (monohydrochloride trihydrate)', 'Acofide trihydrate', 'Acotiamide hydrochloride (USAN)', 'Acotiamide hydrochloride hydrate (JAN)', '4-Thiazolecarboxamide, N-(2-(bis(1-methylethyl)amino)ethyl)-2-((2-hydroxy-4,5-dimethoxybenzoyl)amino)-, monohydrochloride, trihydrate', 'N-(2-(diisopropylamino)ethyl)-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide hydrochloride trihydrate.', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride', 'N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide trihydrate hydrochloride', 'ACOTIAMIDE HYDROCHLORIDE HYDRATE [JAN]', 'UNII-NMW7447A9A', 'Acofide', 'N-(2-(Bis(1-methylethyl)amino)ethyl)-2-((2-hydroxy-4,5-dimethoxybenzoyl)amino)thiazole-4-carboxamide monohydrochloride trihydrate', 'N-[2-(Diisopropylamino)ethyl]-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide Hydrochloride Trihydrate', 'N-[2-[Bis(1-methylethyl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]thiazole-4-carboxamide monohydrochloride trihydrate', 'Acotiamide HCl 3H2O', 'Acotiamide HCl trihydrate', 'YM-443 HCl', 'Z-338 HCl', 'Acotiamidehydrochloridetrihydrate', 'CHEMBL2107308', 'AMY23311', 'BCP09343', 'HY-B2155', 'MFCD28101055', 's4838', 'AKOS025404979', 'CCG-269964', 'DS-8921', 'SB19648', 'AC-31736', 'N-(2-(Diisopropylamino)ethyl)-2-((2-hydroxy-4,5-dimethoxybenzoyl)amino)-1,3-thiazole-4-carboxyamide monohydrochloride trihydrate', 'SY115603', 'CS-0020306', 'ACOTIAMIDE HYDROCHLORIDE TRIHYDRATE [MI]', 'D08838', 'F14757', 'A855302', 'ACOTIAMIDE HYDROCHLORIDE TRIHYDRATE [WHO-DD]', 'J-519540', 'Q27284960', '4-THIAZOLECARBOXAMIDE, N-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-2-((2-HYDROXY-4,5-DIMETHOXYBENZOYL)AMINO)-, HYDROCHLORIDE, HYDRATE (1:1:3)', 'Not available;N-[2-(Diisopropylamino)ethyl]-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide Hydrochloride Trihydrate', 'Acotiamide', 'Acotiamide (monohydrochloride trihydrate)', '773092-05-0']	450.193691	1.08954	both	mcedrug	pluskal_fda_drugs_5005_G22_id
BSMCAPRUBJMWDF-KRWDZBQOSA-N	BSMCAPRUBJMWDF	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)([C@@H]2CCCCN2)C1	Cobimetinib	['Cobimetinib', '934660-93-2', 'GDC-0973', 'XL518', 'Xl-518', 'GDC 0973', 'RG7420', 'XL 518', 'RG 7420', 'Cobimetinib Butyrate', 'UNII-ER29L26N1X', 'cometinib', 'Cobimetinib [USAN:INN]', 'ER29L26N1X', 'RG-7420', 'CHEMBL2146883', 'CHEBI:90851', 'DTXSID60239435', 'GDC0973', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone', 'Methanone, (3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-((2S)-2-piperidinyl)-1-azetidinyl)-', 'Cobimetinib (GDC-0973, RG7420)', '(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', '(S)-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', '[3,4-Bis(Fluoranyl)-2-[(2-Fluoranyl-4-Iodanyl-Phenyl)amino]phenyl]-[3-Oxidanyl-3-[(2s)-Piperidin-2-Yl]azetidin-1-Yl]methanone', '[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl][3-hydroxy-3-[(2S)-2-piperidinyl]-1-azetidinyl]methanone', '((3,4-DIFLUORO-2-(2-FLUORO-4-IODOANILINO)PHENYL)(3-HYDROXY-3-((2S)-PIPERIDIN-2-YL)AZETIDIN-1-YL)METHANONE', '[3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-phenyl]-((s)-3-hydroxy-3-piperidin-2-yl-azetidin-1-yl)-methanone', 'EUI', 'Cobimetinib [USAN]', 'cobimetinibum', '(3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl)(3-hydroxy-3-((2S)-piperidin-2-yl)azetidin-1-yl)methanone', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone', 'COBIMETINIB [MI]', 'COBIMETINIB [INN]', 'Cobimetinib (USAN/INN)', 'MEK Inhibitor GDC-0973', 'COBIMETINIB [WHO-DD]', 'SCHEMBL189565', 'GTPL7626', 'XL518;RG7420;Cobimetinib', 'DTXCID80161926', 'EX-A673', 'L01XE38', 'BSMCAPRUBJMWDF-KRWDZBQOSA-N', 'GDC0973; XL518; Cobimetinib', 'BDBM50391802', 'MFCD22124461', 'NSC768068', 'NSC781257', 'NSC800075', 's8041', 'AKOS025396263', 'BCP9000716', 'CCG-264727', 'CS-0521', 'DB05239', 'NSC-768068', 'NSC-781257', 'NSC-800075', 'VS-0129', 'XL518 (GDC-0973)', 'NCGC00346455-03', 'NCGC00346455-05', 'HY-13064', 'NS00072860', 'RO-5514041', 'D10405', 'EN300-25921151', 'J-525162', 'Q15708292', '[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone', '{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone', '1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol', 'Cobimetinib', 'Cobimetinib', '934660-93-2']	531.06306	2.9651700000000005	both	mcedrug	pluskal_fda_drugs_5005_G22_id
RTXOFQZKPXMALH-GHXIOONMSA-N	RTXOFQZKPXMALH	C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1	cefdinir	['cefdinir', 'Omnicef', '91832-40-5', 'Cefzon', 'CFDN', 'Cefdinirum', 'Cefdinyl', 'CI-983', 'FK-482', 'FK 482', 'Ceftinex', 'Cefdinir anhydrous', 'Cefdinirum [INN-Latin]', 'BMY 28488', 'BMY-28488', 'CHEBI:3485', 'UNII-CI0FAO63WC', 'CI0FAO63WC', '(E)-Cefdinir', 'NSC-758926', 'DTXSID8046084', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefdinir [USAN:USP:INN:BAN]', 'DTXCID20820060', 'NSC 758926', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'PD 134393', 'Cefdirnir', 'Cefdinirum (INN-Latin)', 'CEFDINIR (MART.)', 'CEFDINIR [MART.]', 'CEFDINIR (USP-RS)', 'CEFDINIR [USP-RS]', '(6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl) (hydroxyimino)acetyl)amino)-3-ethenyl-8-oxo-, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(hydroxyiminoacetyl)amino)-3-ethenyl-8-oxo-, (6R-(6-alpha,7-beta(Z)))-', 'CEFDINIR (USP MONOGRAPH)', 'CEFDINIR [USP MONOGRAPH]', 'Cefdinir (USAN:USP:INN:BAN)', 'CI 983', '(-)-(6R,7R)-7-(2-(2-AMINO-4-THIAZOLYL)GLYOXYLAMIDO)-8-OXO-3-VINYL-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 72-(Z)-OXIME', '(6R,7R)-7-(((2Z)-(2-AMINO-4-THIAZOLYL)(HYDROXYIMINO)ACETYL)AMINO)-3-ETHENYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetamido]-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid', 'SYN-7-(2-(2-AMINO-4-THIAZOLYL)-2-HYDROXYIMINOACETAMIDO)-3-VINYL-3-CEPHEM-4-CARBOXYLIC ACID', 'Omnicef (TN)', 'CAS-91832-40-5', 'Cefzon (TN)', 'PD-134393', 'SR-05000001991', 'Cefdinir 100 microg/mL in Acetonitrile', 'CI983', 'FK482', 'NCGC00095138-01', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl)amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-(2-(2-Amino-thiazol-4-yl)-2-((Z)-hydroxyimino)-acetylamino)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '7beta-((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetamido)-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid', 'Cefdinir, 97%', '(-)-(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-oxime', 'FR-80482', 'CEFDINIR [USAN]', 'CEFDINIR [INN]', 'CEFDINIR [JAN]', 'CEFDINIR [MI]', 'CEFDINIR [VANDF]', 'Spectrum5_001560', 'CEFDINIR [WHO-DD]', 'CHEMBL927', 'SCHEMBL36995', 'BSPBio_002735', 'MLS001304703', 'MLS001424233', 'BIDD:GT0827', 'SPECTRUM1505208', 'Cefdinir (JP17/USP/INN)', 'CEFDINIR [ORANGE BOOK]', 'cid_6915944', 'J01DA42', 'BCPP000293', 'HMS1922L19', 'HMS2093K20', 'HMS3715F07', 'Pharmakon1600-01505208', 'AMY22139', 'HY-B0136', 'Tox21_111730', 'Tox21_113195', 'BDBM50248190', 'CCG-39455', 'MFCD00865030', 'NSC758926', 's1605', 'AKOS015951262', 'AKOS032960348', 'BCP9000503', 'CS-1925', 'DB00535', 'NCGC00178499-01', 'NCGC00178499-02', 'NCGC00178499-08', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-2-(2-amino-4-thiazolyl)-2-(hydroxyimino)-1-oxoethyl)amino)-3-ethenyl-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(hydroxyimino)acetyl]amino]-3-ethenyl-8-oxo-, (6R,7R)-', 'AS-35316', 'SBI-0206739.P001', 'C3111', 'C-2466', 'C08110', 'D00917', 'AB01274720-01', 'AB01274720_02', 'AB01274720_03', 'Cefdinir, Antibiotic for Culture Media Use Only', 'A844075', 'EN300-22411575', 'SR-05000001991-1', 'SR-05000001991-2', 'BRD-K15766189-001-05-6', 'Q27263344', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-(2-hydroxyimino)acetylamino)-8-oxo-3-vinyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;CEFDINIR', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL) (HYDROXYIMINO)ACETYL)AMINO)-3-ETHENYL-8-OXO-, (6R-(6.ALPHA.,7.BETA.(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(hydroxyimino)acetyl]amino]-3-ethenyl-8-oxo-, (6R,7R)-', 'cefdinir', 'Cefdinir', '91832-40-5']	395.035811	-0.6071199999999985	both	mcedrug	pluskal_fda_drugs_5005_G22_id
HKVAMNSJSFKALM-GKUWKFKPSA-N	HKVAMNSJSFKALM	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	001, RAD	['001, RAD', '40-O-(2-hydroxyethyl)-rapamycin', '40-O-(2-Hydroxyethyl)rapamycin', 'Afinitor', 'Certican', 'Everolimus', 'RAD', 'RAD 001', 'RAD, SDZ', 'RAD001', 'SDZ RAD', 'SDZ-RAD', 'Zortress', '159351-69-6', 'Votubia', '42-O-(2-Hydroxyethyl)rapamycin', 'RAD-001', 'everolimusum', 'CHEBI:68478', 'Afinitor Disperz', 'Rapamycin, 42-O-(2-hydroxyethyl)-', '9HW64Q8G6G', 'DTXSID0040599', 'XIENCE V', 'RAD 666', 'RAD-666', 'UNII-9HW64Q8G6G', 'DTXCID8020599', 'HSDB 8255', 'Everolimus (INN)', 'NSC733504', 'NCGC00167512-01', 'Everolimus (RAD001)', 'EVEROLIMUS [INN]', 'EVEROLIMUS (MART.)', 'EVEROLIMUS [MART.]', 'EVEROLIMUS (USP-RS)', 'EVEROLIMUS [USP-RS]', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.0(sup 4,9))hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', 'EVEROLIMUS (EP MONOGRAPH)', 'EVEROLIMUS [EP MONOGRAPH]', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', 'Everolimus [USAN]', 'AfinitorDisperz', '42-O-(2-Hydroxy)ethyl rapamycin', 'Everolimus tablets', '(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-12-((2R)-1-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)propan-2-yl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.0(4,9))hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone', '(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-((2R)-1-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)propan-2-yl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido(2,1-c)(1,4)oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone', 'EVE - Everolimus', 'EVEROLIMUS [MI]', 'EVEROLIMUS [JAN]', 'EVEROLIMUS [VANDF]', 'SCHEMBL4378', 'EVEROLIMUS [WHO-DD]', 'EVEROLIMUS [EMA EPAR]', 'Everolimus [USAN:INN:BAN]', 'NVP-RAD-001', 'Everolimus, analytical standard', 'GTPL5889', 'RAD-001C', 'CHEMBL1908360', 'EVEROLIMUS [ORANGE BOOK]', 'L01XE10', 'L04AA18', 'Everolimus; RAD001; SDZ-RAD', 'HKVAMNSJSFKALM-GKUWKFKPSA-N', '42-O-(2-Hydroxyethyl)-rapamycin', 'EX-A2057', 'Tox21_112510', 'BDBM50088378', 'AKOS015850977', 'CS-0064', 'DB01590', 'AS-16971', 'HY-10218', 'CAS-159351-69-6', 'Q421052', 'Q-101413', 'BRD-K13514097-001-01-2', 'BRD-K13514097-001-05-3', 'dihydroxy-[(1R)-2-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxy-cyclohexyl]-1-methyl-ethyl]-dimethoxy-hexamethyl-[?]pentone', '001, RAD', 'Everolimus', '159351-69-6']	957.581356	6.197200000000008	both	mcedrug	pluskal_fda_drugs_5005_G22_id
YKPUWZUDDOIDPM-SOFGYWHQSA-N	YKPUWZUDDOIDPM	COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1	COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1	Capsaicin	"['Capsaicin', '404-86-4', '(E)-Capsaicin', 'Zostrix', 'Qutenza', 'CAPSAICINE', 'Styptysat', 'Axsain', 'trans-Capsaicin', 'Isodecenoic acid vanillylamide', 'Ausanil', 'E-CAPSAICIN', 'Mioton', 'NGX-4010', 'trans-8-Methyl-N-vanillyl-6-nonenamide', 'FEMA No. 3404', 'Dolenon', 'Ovocap', '(E)-8-Methyl-N-vanillyl-6-nonenamide', 'Capzasin-hp', 'Caswell No. 158', 'Togarashi orenji', 'ALGRX 4975', 'C18H27NO3', 'Ratden pe 40', 'NCI-C56564', 'NSC 56353', 'Capsaicinoid', 'CCRIS 1588', 'CHEBI:3374', 'HSDB 954', 'Transacin', '7553-53-9', '8-Methyl-N-vanillyl-trans-6-nonenamide', '(e)-n-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'Zostrix HP', 'NGX-1998', 'EINECS 206-969-8', 'UNII-S07O44R1ZM', 'MFCD00017259', 'NSC-56353', 'trans-Capsaicin-d3', '(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'EPA Pesticide Chemical Code 070701', 'N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-trans-6-enamide', 'BRN 2816484', 'S07O44R1ZM', 'DTXSID9020241', 'Capsaicin (JAN/USP)', '6-Nonenamide, 8-methyl-N-vanillyl-, (E)-', 'NSC56353', 'ZOSTRIX (TN)', '1217899-52-9', 'Cntx-4975', '(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6E)-', 'DTXCID30241', 'ALGRX-4975', 'CHEMBL294199', '6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (E)-', 'Capsaicin [in oleoresin of capsicum]', 'N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'NCGC00017337-02', 'Capsaicin (USP:INN)', 'Capsaicin [USP:INN]', '8-Methyl-N-Vanillyl-6-Nonenamide', '8-Methyl-N-vanillyl-(trans)-6-nonenamide', '(E)-N-((4-Hydroxy-3-methoxyphenyl)-methyl)-8-methyl-6-nonenamide', '(E)-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide', '6-Nonenamide, (E)-N-((4-hydroxy-3-methoxy-phenyl)methyl)-8-methyl', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (E)-', 'CAPSAICIN (MART.)', 'CAPSAICIN [MART.]', '(E)-N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-8-METHYL-6-NONENAMIDE', 'CAPSAICIN (USP-RS)', 'CAPSAICIN [USP-RS]', 'Capsaicin [USAN]', 'CAPSAICIN (USP MONOGRAPH)', 'CAPSAICIN [USP MONOGRAPH]', 'Capsicine', 'Vanilloid', 'Zacin', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-', 'Capsaicin Patch', 'Capsaicin (in oleoresin of capsicum)', '(6E)-N-{[4-hydroxy-3-(methyloxy)phenyl]methyl}-8-methylnon-6-enamide', '6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (6E)-', 'NGX 4010', 'SR-05000001861', 'capsaicinum', 'neurotoxic', 'Capsaicina', 'Isodecenoate', 'Zucapsaicin;Civamide;cis-Capsaicin', 'Capsacin', 'Capsimide', 'N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide', 'Neuriterx', 'Neuritrx', 'Adlea', 'Awaye', '8-Methyl-N-vanillyl-6-nonenamide, (E)-', 'BioMega', 'TNP00277', 'Ageranium Patch', 'Capsaicin Cream', 'Capsaicin Heat', 'Castiva Warming', 'Guardania Pain', 'Medicated Heat', 'Rugby Capsaicin', '(E)-N-[(4-Hydroxy-3-methoxyphenyl)-methyl]-8-methyl-6-nonenamide', 'Satogesic Hot', 'MediRelief Hot', 'SprayPain Away', 'epsilon-capsaicin', 'Pure Relief', 'CVS Capsaicin', 'Painazin CP', 'Bio-Sorb', 'capsacin(E)', 'Capsaicin Extract', 'NobleAid CapsAid', 'Qutenza;Vanilloid', 'Melt Pain Away', 'Red Hot', 'PainBloc24', 'Capsaicin,(S)', 'Nufabrx Back Wrap', 'Nufabrx Neck Wrap', 'Gellert Joint Care', 'Nufabrx Arm Sleeve', '4DY', 'CAS-404-86-4', 'Omega 3', 'Prestwick_204', 'CVS Roll-On', 'Nufabrx Calf Sleeve', 'Nufabrx Knee Sleeve', 'Capsaicin (Natural)', 'Capsaicin 0.15', 'Capsaisin 0.1%', 'depletes Substance P', 'LivReliefPain Relief', 'CAPSAISIN', 'CAPZIX', 'Nufabrx Ankle Sleeve', 'Nufabrx Wrist Sleeve', 'REZIL', 'FlexxSonicPain Relief', 'Hot SpotPoint Relief', 'Capsaicin 0.05%', 'Capsaicin 0.15%', 'Capsaicin 0.25%', 'Capsaicin Pain Relief', 'Rugby Capsaicin Cream', 'capsaicin 0.075%', 'LEADER CAPSAICIN', 'MEIJER CAPSAICIN', 'A2A ARTHRITIS', 'Coralite Medicated Heat', 'HOT PAIN RELIEF', 'RETADOLORPain Relief', 'Sure Relief SR Relief', 'Sure Result SR Relief', 'Walgreens Capsaicin Hot', 'starbld0019180', 'Campo pharma Muscle hot', 'CAPSAICIN [INN]', 'CAPSAICIN [JAN]', 'Capsaicin 0.1 Percent', 'CAPSAICIN [MI]', 'isoamyl4-methoxycinnamate', '6-Nonenamide, (E)-', 'Capsaicin(E/Z-Mixture)', 'EQUI-BLOCKORIGINAL', 'CAPSAICIN [HSDB]', 'CAPSAICIN [INCI]', 'Nufabrx Lower Leg Sleeve', 'Prestwick2_000879', 'Prestwick3_000879', 'Spectrum5_000538', 'Zostrix Original Strength', 'CAPSAICIN [VANDF]', 'CAPSAICIN, NATURAL', 'CapsaicinTopical Analgesic', 'QC Arthritis Pain Relief', 'SCREAMIN HOT TOAST', 'Wellness Products VictoRx', 'CapsaicinExternal Analgesic', 'Medicated Compression Sock', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide, (E)-', 'Nufabrx Foot/Ankle Sleeve', 'Nufabrx Hand/Wrist Sleeve', 'Wellness Products J-FLEX', 'CVS Medicated Heat 1 ct', 'SINSINPAS HOT LARGE', '2-Count HEAT PATCHES', 'UPCMLD-DP092', 'Capsaicin 0.075 Percent', 'EQUI-BLOCKDT FORMULA', 'CAPSAICIN [WHO-DD]', 'SCHEMBL8085', 'SCHEMBL8086', 'CANNAVERA PAIN RELIEF', 'CAPSAICIN HOT PATCHES', 'EARTHS CARE ARTHRITIS', 'MR3H3', 'Revlex Arthritis Pain Relief', 'Solstice Capsaicin Patch Hot', 'BSPBio_000957', 'BSPBio_001548', 'BSPBio_002917', 'CAPSAICIN [EMA EPAR]', 'CareALL Arthritis and Muscle', 'RITE AID CAPSICUM HOT', 'MLS002154049', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide', 'ASTRAPHARM CHILLI BRAND', 'Capsaicin from Capsicum annuum', 'Capsaicin, analytical standard', 'SPECTRUM1501128', 'WellPatch Warming Pain Relief', 'BRONSON SOOTHE Pain Relief', 'FYZICAL SPORTS Pain Relief', 'Nufabrx Medicine Infused Socks', 'Rugby Arthritis Pain Relieving', 'Nufabrx Lower Leg Sleeve M/L', 'BPBio1_001053', 'Equate Capsaicin Pain Relieving', 'GTPL2486', 'HURT BLOCKER PROPain Relief', 'MEGxp0_001448', 'CAPSAICIN [ORANGE BOOK]', 'Nufabrx Lower Leg Sleeve XS/S', 'Good Neighbor Pharmacy Capsaicin', 'Methyl-N-vanillyl-6-noneneamide', 'UPCMLD-DP092:001', 'UPCMLD-DP092:002', 'BDBM20461', 'BDBM86537', 'Better Nature Pain Relief BalmX', 'CHEBI:94524', 'Fast Arthritis AidPain Relieving', 'HMS501B16', 'Rugby CapsaicinExternal Analgesic', 'Sherman and Clark Pain Relieving', 'Family Care Arthritis Pain Relief', 'Nufabrx Lower Leg Sleeve XL/XXL', 'Capsaicin 0.025% Topical Patch', 'Capzasin HP Arthritis Pain Relief', 'HMS1361N10', 'HMS1570P19', 'HMS1791N10', 'HMS1921H11', 'HMS1989N10', 'HMS2089N11', 'HMS2092D21', 'HMS2097P19', 'HMS2230O23', 'HMS3402N10', 'HMS3414F11', 'HMS3649N15', 'HMS3678F11', 'Penetrex(r) Arthritis Pain Relief', 'Pharmakon1600-01501128', 'Pure ReliefPenetrating Pain Relief', 'Capsaicin HP Arthritis Pain Relief', 'Frankie Avalons Zero Pain Roll On', 'Leader Capsaicin Pain Relief Cream', '8-Methyl-N-vanillyl-6E-nonenamide', 'AMY25669', 'beeRX Muscle and Joint Pain Relief', 'CVS Capsaicin arthritis pain relief', 'DCH Arthritis Pain Relief Roll-On', 'NGX-3781', 'NGX-7325', 'NSC_2548', 'Miracle Plus OvernightPain Relieving', 'Tox21_110817', 'Tox21_200315', 'CCG-39657', 'CCG-39908', 'EI-125', 'HB1179', 'HY-10448A', 'LMFA08020085', 'NSC757844', 's1990', 'Toplast Hot Capsaicin 0.025percent', 'Nufabrx Medicine Infused Ankle Sleeve', '(E)8-methyl-N-vanillyl-6-Nonenamide', 'AKOS007930159', 'AVON HeXashield Arthritis Pain Relief', 'Zostrix High Potency Foot Pain Relief', '(6E)-N-', 'CS-1518', 'DB06774', 'FYZICAL SPORTS Pain Relief 2 MILD', 'KS-5181', 'NSC-757844', 'SDCCGMLS-0066678.P001', 'TQ-1018', 'Capsaicin 10 microg/mL in Acetonitrile', 'Capsaicin, >=95%, from Capsicum sp.', 'Dr. Harveys Herbal Motion Pain Formula', 'IDI1_000354', 'IDI1_034018', 'SMP2_000337', 'NCGC00017337-03', 'NCGC00017337-04', 'NCGC00017337-05', 'NCGC00017337-06', 'NCGC00017337-07', 'NCGC00017337-08', 'NCGC00017337-09', 'NCGC00017337-10', 'NCGC00017337-11', 'NCGC00017337-12', 'NCGC00017337-13', 'NCGC00017337-17', 'NCGC00017337-18', 'NCGC00090853-01', 'NCGC00090853-02', 'NCGC00090853-03', 'NCGC00090853-04', 'NCGC00090853-06', 'NCGC00090853-07', 'NCGC00090853-08', 'NCGC00090853-09', 'NCGC00090853-10', 'NCGC00090853-11', 'NCGC00090853-12', 'NCGC00257869-01', 'USEPA/OPP Pesticide Code:  070701', 'AC-10114', 'CAPSAICIN HEAT PATCHES PAIN RELIEF', 'CAS_404-86-4', 'HY-10448', 'LS-14673', 'SMR000718774', 'CAPSAICIN (CONSTITUENT OF CAPSICUM)', 'SBI-0052593.P002', 'Dusel Warm Arthritis Dead Sea Salt Therapy', 'CS-0181240', 'Good Neighbor Capsaicin Heat Patch for Back', 'M1149', 'NS00004284', '(E)-8-Methyl-N-vanillyl-6-nonenamide(8cl)', 'C-1700', 'C06866', 'D00250', 'Rugby Arthritis Pain RelievingTopical Analgesic', 'AB00053098-11', 'AB00053098_12', 'ASTRAPHARM CHILLI BRAND EXTERNAL MEDICATED', 'Capsaicin, from Capsicum sp., >=50% (HPLC)', 'EN300-7544118', '826 - Capsaicin and heat units in chilli powder', 'CAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC]', 'CAPSAICIN HEAT PATCHES BACK AND LARGE AREAS', 'Q273169', 'AVON HeXashield Arthritis Pain ReliefCream Capsaisin', 'Hempvana Ultra Strength Pain Relief Cream-Deep Heat', 'SR-05000001861-1', 'SR-05000001861-4', 'SR-05000001861-5', 'SR-05000001861-6', 'SR-05000001861-9', 'Walgreens Arthritis Pain Relief Capsaicin Analgesic', 'BRD-K37056290-001-01-1', 'BRD-K50590187-001-06-6', 'Capsaicin, certified reference material, TraceCERT(R)', ""Flavor and Extract Manufacturers' Association No. 3404"", 'Capsaicin, European Pharmacopoeia (EP) Reference Standard', '(6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenamide #', 'Capsaicin, United States Pharmacopeia (USP) Reference Standard', 'Capsaicin; 8-Methyl-N-vanillyl-trans-6-nonenamide; NGX-4010', 'N-[(4-hydroxy-3-methoxyphenyl)methyl]-6E-8-methyl-nonenamide', 'N-(4-HYDROXY-3-METHOXYBENZYL)-8-METHYL-6-NONENAMIDE [FHFI]', 'trans-N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide', '6-nonenamide,n-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-,(6e)-', 'Capsaicin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Capsaicin', 'Capsaicin', '404-86-4']"	305.199094	2.8100700000000005	positive	mcedrug	pluskal_fda_drugs_5005_G22_id
BOJKULTULYSRAS-OTESTREVSA-N	BOJKULTULYSRAS	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	Andrographolide	['Andrographolide', '5508-58-7', 'CHEBI:65408', 'HMPL004', 'UNII-410105JHGR', 'DTXSID3045980', '410105JHGR', 'EINECS 226-852-5', '(S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one', 'NSC 383468', 'NSC-383468', 'Andro', 'DTXCID1025980', '3alpha,14,15,18-tetrahydroxy-5b,9bH,10a-labda-8(20),12-dien-16-oic acid gamma-Lactone', '3-(2-(Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthyl)ethylidene)dihydro-4-hydroxyfuran-2(3H)-one', '(1R-(1-alpha(E(S)),4abeta,5alpha,6alpha,8aalpha))-3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-2(3H)-furanone', '(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one', '(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one', 'ANDROGRAPHOLIDE (USP-RS)', 'ANDROGRAPHOLIDE [USP-RS]', '(3E,4S)-3-(2-((1R,4AS,5R,6R,8AS)-DECAHYDRO-6-HYDROXY-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYLIDENE)DIHYDRO-4-HYDROXY-2(3H)-FURANONE', '(3E,4S)-4-hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one', '2(3H)-FURANONE, 3-(2-((1R,4AS,5R,6R,8AS)-DECAHYDRO-6-HYDROXY-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYLIDENE)DIHYDRO-4-HYDROXY-, (3E,4S)-', '2(3H)-Furanone, 3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-, (1R-(1-alpha(E(S*)),4a-beta,5-alpha,6-alpha,8a-alpha))-', '2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4S)-', 'HMPL-004', 'NSC383468', 'NCGC00095597-01', '(3E,4S)-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene)-4-hydroxyoxolan-2-one', '(3E,4S)-4-hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one', 'Andrographolide, 98%', 'ANDROGRAPHOLIDE [MI]', 'ANDROGRAPHOLIDE [INCI]', 'BIDD:ER0530', 'CHEMBL186141', 'GTPL9675', 'MEGxp0_000978', 'ANDROGRAPHOLIDE [WHO-DD]', 'SCHEMBL12056309', 'ACon1_002113', 'Andrographolide, analytical standard', 'HY-N0191', 'Tox21_111508', 'BDBM50084419', 'MFCD07778082', 'AKOS015920075', 'CCG-208428', 'CS-3334', 'DB05767', 'NCGC00179817-01', 'NCGC00179817-02', 'AS-13637', 'CAS-5508-58-7', 'NS00018311', 'C20214', 'A830479', 'ANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS)', 'Q-100624', 'Q4759444', 'BRD-K89282837-001-01-0', 'ANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC]', 'Andrographolide, United States Pharmacopeia (USP) Reference Standard', '(1R-(1-alpha(E(S)),4a-beta,5alpha,6alpha,8a-alpha))-3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-2(3H)-furanone', '(3E)-3-[2-[(1R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one;Andrographolide', '(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one', '(S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2', '3.ALPHA.,14,15,18-TETRAHYDROXY-5.BETA.,9.BETA.H,10.ALPHA.-LABDA-8(20),12-DIEN-16-OIC ACID .GAMMA.-LACTONE', '3alpha,14,15,18-TETRAHYDROXY-5beta,9betaH,10alpha-LABDA-8(20),12-DIEN-16-OIC ACID gamma-LACTONE', 'Andrographolide', 'Andrographolide', '5508-58-7']	350.209324	1.9626	negative	mcedrug	pluskal_fda_drugs_5005_G22_id
JNLNPCNGMHKCKO-UHFFFAOYSA-N	JNLNPCNGMHKCKO	O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc12	O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc12	Indirubin	"['Indirubin', '479-41-4', 'Indigo Red', 'Couroupitine B', 'Indigopurpurin', '906748-38-7', ""(Z)-[2,3'-biindolinylidene]-2',3-dione"", 'Isoindirubin', 'Isoindirubine', 'Isoindogotin', '397242-72-7', ""(E)-[2,3'-biindolinylidene]-2',3-dione"", 'Indirubin [MI]', 'NSC 105327', 'NSC-105327', '2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-', 'C.I. 73200', 'Indirubin 3E-form [MI]', '3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one', '1LXW6D3W2Z', 'V86L8P74GI', '2-(2-hydroxy-1H-indol-3-yl)indol-3-one', 'C.I. 75790', '3-(1,3-dihydro-3-oxo-2h-indol-2-ylidene)-1,3-dihydro-2h-indol-2-one', 'MFCD00956441', '(Z)-[2,3 inverted exclamation mark -Biindolinylidene]-2 inverted exclamation mark ,3-dione', ""[2,3'-Biindolinylidene]-2',3-dione"", '(3Z)-3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one', '2H-Indol-2-one,3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-', '(3E)-3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one', '2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-, (3E)-', 'SMR000466311', 'BRN 0088279', 'UNII-V86L8P74GI', 'Indirubin,(S)', 'Indirubin- Bio-X', 'INDARUBICIN', ""(delta2,3'-Biindoline)-2',3-dione"", 'CPD000466311', 'Indirubin derivative, 1', 'BiomolKI_000069', 'EM-A05-INDIRUBIN', '[.DELTA.2,3-dione', 'BiomolKI2_000073', 'UNII-1LXW6D3W2Z', 'INDIRUBIN [WHO-DD]', '(3Z)-3-(3-oxoindolin-2-ylidene)indolin-2-one', ""(delta(sup 2,3')-BIINDOLINE)-2',3-DIONE"", 'SCHEMBL27678', 'BMK1-G9', 'BSPBio_001110', 'KBioGR_000450', 'KBioSS_000450', '5-24-08-00507 (Beilstein Handbook Reference)', 'MLS000759416', 'MLS001424211', 'MLS002473308', 'MLS006010732', 'CHEMBL35349', 'BDBM7392', 'CHEMBL259664', 'SCHEMBL9899338', 'CHEMBL1276127', 'CHEMBL3185783', 'CHEBI:92322', 'cid_5318433', 'KBio2_000450', 'KBio2_003018', 'KBio2_005586', 'KBio3_000839', 'KBio3_000840', 'EX-A347', 'JNLNPCNGMHKCKO-UHFFFAOYSA-N', 'Bio2_000395', 'Bio2_000875', 'DTXSID201026053', 'DTXSID501026052', 'HMS1362H11', 'HMS1792H11', 'HMS1990H11', 'HMS2051H20', 'HMS2234G06', 'HMS3369O15', 'HMS3393H20', 'HMS3403H11', 'HMS3656O13', 'AMY39890', 'BCP28869', 'HY-N0117', 'AC1180', 'BDBM50023867', 'BDBM50349806', 'FD9058', 'MFCD00221745', 'NSC105327', 'NSC827101', 's2386', '3-(1,3-dihydro-3-oxo-2h-indol-2-ylidene)-1,3-dihydro-2h-indol-2-on', 'AKOS015895136', 'AKOS028108775', 'AKOS032455876', 'AC-8003', 'BCP9000788', 'CCG-100673', 'CCG-101058', 'CCG-267073', 'CS-3682', 'DB12379', 'NC00308', 'NSC-827101', 'SB64698', 'IDI1_002150', ""(2'Z)-Indirubin, >=98% (HPLC)"", 'NCGC00163356-01', 'NCGC00163356-02', 'NCGC00163356-03', 'NCGC00163356-04', 'NCGC00179302-02', '(Z)-[2,3-Biindolinylidene]-2,3-dione', 'AC-29931', 'BI164578', 'CS-12423', 'LS-14462', 'PD003207', 'SMR004701694', 'SY058396', '3-(3-oxoindolin-2-ylidene)indolin-2-one', '3-(3-indolinone-2-ylidene)-indolin-2-one', 'UNM-0000305766', 'FT-0627199', 'I0868', 'NS00011738', 'NS00101121', 'SW197688-2', 'AB00639939-06', '2-(2-oxo-1H-indol-3-ylidene)-1H-indol-3-one', 'A827403', 'A922429', 'SR-01000759396', 'Q-100514', 'Q1661452', 'SR-01000759396-5', 'BRD-K17894950-001-03-6', 'BRD-K17894950-001-04-4', 'Q27164070', '3-(3-oxidanylidene-1H-indol-2-ylidene)-1H-indol-2-one', '2H-Indol-2-one,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-', '(3E)-3-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indo l-2-one', '(3z)-3-(3-oxo-1,3-dihydro-2h-indol-2-ylidene)-1,3-dihydro-2h-indol-2-one', '(Z)-[2,3invertedexclamationmark-Biindolinylidene]-2invertedexclamationmark,3-dione', '2-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2,3-dihydro-1H-indol-3-one', 'Indirubin', 'Indirubin', '479-41-4']"	262.074228	1.80974	missing	mcedrug	pluskal_fda_drugs_5005_G22_id
CUHVIMMYOGQXCV-NSHDSACASA-N	CUHVIMMYOGQXCV	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1	DEXMEDETOMIDINE	['DEXMEDETOMIDINE', '113775-47-6', 'Dexmedetomidinum', 'MPV 1440', '4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', '5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', 'Dexmedetomidina', '(+)-4-((S)-alpha,2,3-Trimethylbenzyl)imidazole', 'MPV-1440', 'Medetomidine, (s)-', '(S)-5-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole', 'Precedex (TN)', 'CHEMBL778', '67VB76HONO', 'CHEBI:4466', '113775-47-6 (free base)', '(S)-4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole', '1H-Imidazole, 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-', '4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole', '(S)-4-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole', 'UNII-67VB76HONO', 'Dexmedetomidine (USAN/INN)', 'Dexmedetomidinum [INN-Latin]', 'Dexmedetomidina [INN-Spanish]', 'MFCD00880557', 'Dexmedetomidine [USAN:INN:BAN]', 'Dexdor (TN)', '1H-Imidazole, 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-', 'Tocris-2023', 'NCGC00025347-01', 'DEXMEDETOMIDINE [MI]', 'SCHEMBL26433', 'DEXMEDETOMIDINE [INN]', 'GTPL521', 'DEXMEDETOMIDINE [USAN]', 'DEXMEDETOMIDINE [VANDF]', '(+)-(S)-4-[1-(2,3-dimethylphenyl) ethyl]-1H -imidazole monohydrochloride', 'DEXMEDETOMIDINE [WHO-DD]', 'DexmedetomidineHclC13H16N2.Hcl', 'DTXSID10873388', 'TPU 006', 'CUHVIMMYOGQXCV-NSHDSACASA-N', 'HMS3885M07', 'DEXMEDETOMIDINE [GREEN BOOK]', 'BDBM50085683', 's3075', 'AKOS025149503', 'AKOS026750524', 'CCG-266586', 'DB00633', 'Igalmi (dexmedetomidine sublingual film)', 'NCGC00371080-02', 'NCGC00371080-09', 'AS-68685', 'HY-12719', 'CS-0012295', 'NS00069904', 'SW219607-1', 'C07450', 'D00514', 'EN300-127736', 'AB01566872_01', 'AB01566872_02', 'Q412133', '4-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazol', '4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-3H-imidazole', '4-[(s)-1-(2,3-dimethyl-phenyl)-ethyl]-1h-imidazole', '(+)-4-((S)-.ALPHA.,2,3-TRIMETHYLBENZYL)IMIDAZOLE', 'Dexmedetomidine hydrochloride', '145108-58-3', 'Dexmedetomidine HCL', 'Precedex', 'Dexdomitor', 'Cepedex', 'Dexdor', 'Sedadex', 'Sileo', 'IGALMI', 'Dexmedetomidine (hydrochloride)', '(S)-5-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride', 'UNII-1018WH7F9I', '4-((S)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride', '(+)-Medetomidine hydrochloride', 'Dexmedetomidine HCl (Precedex)', 'CHEBI:31472', '1018WH7F9I', 'Dexmedetomidine hydrochloride [USAN]', 'd-Medetomidine hydrochloride', 'DTXSID40873215', '4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride', '(S)-4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride', '5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;hydrochloride', '145108-58-3 (HCl)', '1H-Imidazole, 4-(1-(2,3-dimethylphenyl)ethyl)-, monohydrochloride, (S)-', '1H-Imidazole, 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-, hydrochloride (1:1)', 'DEXMEDETOMIDINE HYDROCHLORIDE (EMA EPAR: VETERINARY)', 'DEXMEDETOMIDINE HYDROCHLORIDE (MART.)', 'DEXMEDETOMIDINE HYDROCHLORIDE [MART.]', 'DEXMEDETOMIDINE HYDROCHLORIDE (USP-RS)', 'DEXMEDETOMIDINE HYDROCHLORIDE [USP-RS]', 'DEXMEDETOMIDINE HYDROCHLORIDE (USP MONOGRAPH)', 'DEXMEDETOMIDINE HYDROCHLORIDE [USP MONOGRAPH]', '(S)-Medetomidine hydrochloride', 'Dexmedesed', 'Sedexodine', 'Primadex', '4-[(S)-alpha,2,3-Trimethylbenzyl]imidazole monohydrochloride', 'Hydrochloride, Dexmedetomidine', 'DexmedVet', '(S)-4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole Hydrochloride', '4-((1S)-1-(2,3-dimethylphenyl)ethyl)-1H-imidazole hydrochloride', 'dexmedetomidineHCL', 'DEXASED', '1H-Imidazole, 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-, monohydrochloride', 'C13H16N2.HCl', 'MLS006011569', 'SCHEMBL406837', 'CHEMBL2106195', 'DTXCID70820717', 'DEXMEDETOMIDINE HCL [VANDF]', '(S)-4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride;Dexmedetomidine hydrochloride', '5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride', 'AC-310', 'HB2686', 'HY-17034A', 'MFCD22683223', 's2090', 'Precedex Dexmedetomidine HCI Chloride', 'AKOS024457275', 'AKOS025402024', 'Dexmedetomidine Hydrochloride Injection', 'BCP9000600', 'CCG-266849', 'Dexmedetomidine hydrochloride (JAN/USP)', 'AS-12485', 'DEXMEDETOMIDINE HYDROCHLORIDE [MI]', 'SMR004703327', 'BCP0726000002', 'DEXMEDETOMIDINE HYDROCHLORIDE [JAN]', 'AM20080946', 'D5062', 'NS00134283', 'SW219607-2', '4-((S)-a,2,3-trimethylbenzyl)imidazole HCl', 'DEXMEDETOMIDINE HYDROCHLORIDE [WHO-DD]', 'D01205', 'DEXMEDETOMIDINE HYDROCHLORIDE [EMA EPAR]', 'Dexmedetomidine Hydrochloride in Sodium Chloride', 'EN300-127764', 'A808325', 'DEXMEDETOMIDINE HYDROCHLORIDE [GREEN BOOK]', 'DEXMEDETOMIDINE HYDROCHLORIDE [ORANGE BOOK]', 'Q-100166', 'Dexmedetomidine Hydrochloride in 0.9% Sodium Chloride', 'DEXMEDETOMIDINE HYDROCHLORIDE, SODIUM CHLORIDE', 'Q27114321', 'Z1617901127', '(S)-4-(alpha,2,3-Trimethybenzyl)-1H-imidazole Hydrochloride', '(S)-5-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazolehydrochloride', '(S)-4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazol  monohydrochloride', 'DEXMEDETOMIDINE', 'Dexmedetomidine (hydrochloride)', '145108-58-3']	200.131349	2.959500000000001	positive	mcedrug	pluskal_fda_drugs_5005_H3_id
ZRVUJXDFFKFLMG-UHFFFAOYSA-N	ZRVUJXDFFKFLMG	Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1	Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1	meloxicam	['meloxicam', '71125-38-7', 'Mobic', 'Metacam', 'Movalis', 'Movatec', 'Mobec', 'Mobicox', 'Coxicam', 'Meloxivet', 'Melfax', 'Meloxicam (Mobic)', 'UH-AC 62XX', 'Meloxicamum', 'Meloxidolor', 'Meloxoral', 'Rheumocam', 'Vivlodex', 'Melosus', 'Parocin', 'Meloxicamum [Latin]', '4-Hydroxy-2-methyl-N-(5-methylthiazol-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'RevitaCAM', '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'Revmoksikam', 'Acticam', 'Contacera', 'Coxflam', 'Emdocam', 'Flexicam', 'Inflacam', 'Loxicom', 'Melonex', 'Melovem', 'Meloxidyl', 'Recocam', 'UNII-VG2QF83CGL', 'UHAC-62XX', 'CCRIS 9139', 'VG2QF83CGL', 'UH-AC-62 XX', 'ANJESO', 'CHEBI:6741', 'DTXSID1020803', 'HSDB 7741', 'QMIIZ ODT', 'N-1539', 'CHEMBL599', 'DTXCID70803', '4-Hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'MLS000028587', 'miloxicam', 'N1539', 'Meloxicam [USAN:USP:INN:BAN]', 'ZELERIS COMPONENT MELOXICAM', 'ZYNRELEF COMPONENT MELOXICAM', 'MELOXICAM COMPONENT OF ZELERIS', 'Meloxicamum (Latin)', 'MFCD00868752', '4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide', 'MELOXICAM COMPONENT OF ZYNRELEF', 'NCGC00018248-04', 'Meloxicam 100 microg/mL in Acetonitrile', 'SMR000058994', 'MELOXICAM (MART.)', 'MELOXICAM [MART.]', 'MELOXICAM (USP-RS)', 'MELOXICAM [USP-RS]', '2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(5-methylthiazolyl)-, 1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-2H-1$l^{6},2-benzothiazine-3-carboxamide', 'MELOXICAM (EP MONOGRAPH)', 'MELOXICAM [EP MONOGRAPH]', 'MELOXICAM (USP MONOGRAPH)', 'MELOXICAM [USP MONOGRAPH]', 'Meloxicam (USAN:USP:INN:BAN)', 'Tenaron', 'C14H13N3O4S2', 'MELOXICAM (EMA EPAR VETERINARY)', 'MELOXICAM [EMA EPAR VETERINARY]', '(3E)-3-[hydroxy-[(5-methyl-1,3-thiazol-2-yl)amino]methylidene]-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-one', 'CAS-71125-38-7', 'Alloxate', 'Ostilox', 'Meloxicam,(S)', 'Meloxicam Injection', 'Mobic (TN)', 'Opera_ID_2', 'Metacam Oral Suspension', 'Spectrum_001633', 'MELOXICAM [INN]', 'MELOXICAM [JAN]', 'MELOXICAM [MI]', 'MELOXICAM [HSDB]', 'MELOXICAM [USAN]', 'Spectrum2_000941', 'Spectrum3_000649', 'Spectrum4_000787', 'Spectrum5_001813', 'MELOXICAM [VANDF]', 'Meloxicam impurity standard', 'MELOXICAM [WHO-DD]', 'SCHEMBL3576', '2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-, 1,1-dioxide', 'Meloxicam (JAN/USP/INN)', 'Lopac0_000766', 'SCHEMBL33369', 'BSPBio_002257', 'KBioGR_001234', 'KBioSS_002113', 'MLS001304725', 'MLS001306413', 'MLS006011422', 'BIDD:GT0726', 'SCHEMBL713100', 'SPECTRUM1504150', 'SPBio_000902', 'MELOXICAM [GREEN BOOK]', 'GTPL7220', 'OroCAM Transmucosal Oral Spray', 'MELOXICAM [ORANGE BOOK]', 'CHEMBL1741042', 'Meloxicam Solution for Injection', 'SCHEMBL23589638', 'KBio2_002113', 'KBio2_004681', 'KBio2_007249', 'KBio3_001477', 'ETI-511', 'M01AC06', 'HMS1922D19', 'HMS2089B18', 'HMS2096I19', 'HMS2234P07', 'HMS2236C09', 'HMS3259H06', 'HMS3372C13', 'HMS3372P18', 'HMS3655K06', 'HMS3713I19', 'HMS3744K09', 'HMS3884G08', 'AMY40407', 'BCP11928', 'HY-B0261', 'Tox21_111734', 'Tox21_113192', 'Tox21_201689', 'Tox21_302756', 'BDBM50056998', 'CCG-39098', 'HSCI1_000045', 's1734', 'Meloxicam - CAS 71125-38-7', 'AKOS000279442', 'AKOS026749959', 'Tox21_111734_1', 'AC-1325', 'DB00814', 'KS-1084', 'NC00698', 'Metacam 5 mg/mL Solution for Injection', 'SMP2_000133', 'NCGC00018248-01', 'NCGC00018248-02', 'NCGC00018248-03', 'NCGC00018248-05', 'NCGC00018248-06', 'NCGC00018248-07', 'NCGC00018248-08', 'NCGC00018248-10', 'NCGC00018248-23', 'NCGC00018248-24', 'NCGC00018248-25', 'NCGC00018248-26', 'NCGC00022924-03', 'NCGC00022924-04', 'NCGC00256316-01', 'NCGC00259238-01', 'NCGC00263878-02', '(E)-3-(hydroxy((5-methylthiazol-2-yl)amino)methylene)-2-methyl-2,3-dihydro-4H-benzo[e][1,2]thiazin-4-one 1,1-dioxide', '2H-1,2-Benzothiazine-3-carboximidic acid, 4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-, 1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide', 'BH164661', 'SMR000718800', 'Meloxicam 1000 microg/mL in Acetonitrile', 'Meloxicam 1.0 mg/ml in Dimethyl Sulfoxide', 'M1959', 'NS00000018', 'NS00114268', 'SW219562-1', 'EN300-52507', 'C08169', 'D00969', 'F20356', 'AB00383033-17', 'AB00383033-18', 'AB00383033_20', 'A837087', 'AN-668/13244001', 'Q414028', 'SR-01000003132-10', 'F2173-0387', 'Z1695493323', '4-hydroxy-2-methyl-N-(5-methy-2-thiazolyl)-2H-1,2-benzothiazine-3-caboxamide-1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-2H-1,2-benothiazine-3-carboxamide 1,1-dioxide', '(3Z)-2-methyl-3-[[(5-methyl-1,3-thiazol-2-yl)amino]-oxidanyl-methylidene]-1,1-bis(oxidanylidene)-1$l^{6},2-benzothiazin-4-one', '(3Z)-3-[hydroxy-[(5-methyl-2-thiazolyl)amino]methylidene]-2-methyl-1,1-dioxo-1$l^{6},2-benzothiazin-4-one', '133687-22-6', '3-{hydroxy[(5-methyl-1,3-thiazol-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1,4-trione', '4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid (5-methyl-thiazol-2-yl)-amide', '4-Hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid (5-methyl-thiazol-2-yl)-amide', '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide', '4-hydroxy-2-methyl-N-(5-methyl-2-thiazole)-2H-1,2-benzothiazine-3 -carboxamide 1,1-dioxide', '4-Hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-2H-1,2-benzothiazine-3-carboxamide  1,1-dioxide', '4-Hydroxy-2-methyl-N-(5-methylthiazol-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide1,1-dioxide', 'meloxicam', 'Meloxicam', '71125-38-7']	351.034748	1.35288	both	mcedrug	pluskal_fda_drugs_5005_H3_id
FPCCSQOGAWCVBH-UHFFFAOYSA-N	FPCCSQOGAWCVBH	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	Ketanserin	['Ketanserin', '74050-98-9', 'Ketanserin tartrate', 'Ketanserinum', 'Ketaserin', 'Ketanserina', 'Ketanserine', '3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)quinazoline-2,4(1H,3H)-dione', 'R-41468', 'R-41,468', 'R 41468', '[3H]-Ketanserin', '3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione', 'CHEMBL51', '3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2,4-(1H,3H)-quinazolinedione', '97F9DE4CT4', 'CHEBI:6123', 'DTXSID3023188', '3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione', 'Perketan', 'Serepress', '[3H]ketanserin', '2,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-', 'MFCD00083392', 'NSC-758959', 'NCGC00021146-06', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione', '3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione', '2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-', 'C22H22FN3O3', 'Ketanserine [INN-French]', 'Ketanserinum [INN-Latin]', 'Ketanserina [INN-Spanish]', 'DTXCID103188', 'Perketal', 'Serefrex', 'Taseron', '83846-83-7', 'Vulketan Gel', '3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-quinazolinedione', '3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione', 'CAS-74050-98-9', 'R 41,468', 'Ketanserin (USAN/INN)', 'EINECS 277-680-2', 'UNII-97F9DE4CT4', 'Kentanserin', 'Ketanserin [USAN:INN:BAN]', 'R-41-468', '3-[2-[4-(p-Fluorobenzoyl)piperidino]ethyl]-2,4-(1H,3H)-quinazolinedione', '3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H,3H)-quinazolinedione', 'Tocris-0908', 'KETANSERIN [MI]', 'KETANSERIN [INN]', 'Spectrum2_001713', 'KETANSERIN [USAN]', 'Ketanserin (Vulketan Gel)', 'Biomol-NT_000096', 'GTPL88', '3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)-ethyl)quinazoline-2,4(1H,3H)-dione', 'KETANSERIN [MART.]', 'KETANSERIN [WHO-DD]', 'R41,468', 'SCHEMBL34294', 'GTPL197', 'MLS006010073', 'SPECTRUM1505346', 'SPBio_001726', 'BPBio1_001356', 'BDBM21395', 'HMS1923O11', 'HMS2090H18', 'HMS2094I03', 'HMS3655H14', 'HMS3887G17', 'Pharmakon1600-01505346', 'Tox21_110865', 'CCG-39512', 'NSC758959', 'PDSP1_000639', 'PDSP2_000634', 's2232', 'AKOS015895130', 'Tox21_110865_1', 'AC-2024', 'CS-6055', 'DB12465', 'GS-3601', 'SDCCGSBI-0051158.P004', '(+)-3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione', '3-(2-{4-[(4-fluorophenyl)carbonyl]piperidin-1-yl}ethyl)quinazoline-2,4(1H,3H)-dione', 'NCGC00021146-01', 'NCGC00021146-02', 'NCGC00021146-03', 'NCGC00021146-04', 'NCGC00021146-05', 'NCGC00021146-07', 'NCGC00021146-08', 'NCGC00021146-09', 'NCGC00021146-12', 'NCGC00021146-22', 'NCGC00024865-01', 'NCGC00024865-02', 'NCGC00024865-03', 'NCGC00024865-04', 'NCGC00024865-05', 'HY-10562', 'SMR001550601', 'SY053064', 'SBI-0051158.P003', 'FT-0630827', 'FT-0653664', 'K0051', 'NS00001319', 'SW196882-3', 'C07464', 'D02363', 'A838000', 'L000764', 'Q415997', 'R41 468', 'W-104435', 'BRD-K49671696-001-02-1', 'BRD-K49671696-347-02-8', 'F2173-1039', 'Z2216887910', 'KETANSERIN, Ketanserin tartrate hydrate, KETANSERIN TARTRATE', '2,4(1h,3h)quinazolinedione,3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-', '3-(2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl)-2,4(1H,3H)-quinazolinedione #', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]-ethyl]-2,4-[1H, 3H]-quinazolinedione', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,4-(1H,3H)-quinazolinedione', '3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione;Ketanserin', '3-[2-[4-(4-Fluorobenzoyl)-1-piperidyl]ethyl]quinazoline-2,4(1H,3H)-dione', '3-{2-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-ethyl}-1h-quinazoline-2,4-dione', '3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione', 'UYX', 'Ketanserin', 'Ketanserin', '74050-98-9']	395.16452	3.740450000000002	both	mcedrug	pluskal_fda_drugs_5005_H3_id
PHWBOXQYWZNQIN-UHFFFAOYSA-N	PHWBOXQYWZNQIN	Clc1ccccc1CN1CCc2c(ccs2)C1	Clc1ccccc1CN1CCc2c(ccs2)C1	ticlopidine	['ticlopidine', '55142-85-3', '5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', 'Ticlopidina', 'Ticlopidinum', 'Ticlid', 'Ticlopidin-Puren', 'PCR 5332', 'Ticlopidinum [INN-Latin]', 'UNII-OM90ZUW7M1', 'Ticlopidina [INN-Spanish]', '5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine', 'EINECS 259-498-5', '5-((2-Chlorophenyl)methyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine', 'OM90ZUW7M1', 'Ticlopidine (INN)', 'BRN 1216802', 'CHEBI:9588', 'DTXSID5023669', '5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', 'Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-chlorophenyl)methyl)-', 'DTXCID903669', '5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine', 'Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-', 'PCR 5332; Ticlid; Ticlop;Tiklyd', 'NCGC00016872-06', 'TICLOPIDINE [INN]', 'Ticlopidinum (INN-Latin)', 'Thieno(3,2-c)pyridine, 5-((2-chlorophenyl)methyl)-4,5,6,7-tetrahydro-', 'Ticlopidina (INN-Spanish)', 'Ticlopidine [INN:BAN]', 'SMR000641861', 'CAS-55142-85-3', 'Ticlopidin-Puren (TN)', '5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine', 'TICLOPIDINE [MI]', 'Prestwick0_000047', 'Prestwick1_000047', 'Prestwick2_000047', 'Prestwick3_000047', 'CHEMBL833', 'TICLOPIDINE [VANDF]', 'SCHEMBL4204', 'BIDD:PXR0169', 'BSPBio_000173', 'TICLOPIDINE [WHO-DD]', 'MLS001201825', 'MLS006011439', 'SPBio_002094', 'BPBio1_000191', 'GTPL7307', 'BDBM85509', 'B01AC05', 'HMS2089I18', 'HMS2962E14', 'BCP25528', 'NSC_5472', 'Tox21_110658', 'MFCD00661081', 'AKOS005511613', 'Tox21_110658_1', 'DB00208', 'DS-6623', 'NCGC00016872-01', 'NCGC00016872-02', 'NCGC00016872-03', 'NCGC00016872-04', 'NCGC00016872-05', 'NCGC00016872-07', 'NCGC00016872-09', 'NCGC00016872-10', 'NCGC00016872-12', 'NCGC00024361-04', 'AC-15204', 'SBI-0206813.P001', 'CAS-53885-35-1', 'CAS_55142-85-3', 'HY-100386', 'UNM-0000345023', 'CS-0018717', 'FT-0619727', 'FT-0675227', 'NS00010201', 'S0721', 'C07140', 'D08594', 'EN300-1692883', 'A918120', 'L001108', 'Q420571', 'BRD-K00603606-003-03-4', 'BRD-K00603606-003-13-3', 'Z231745614', '5-(2-chlorobenzyl)-4,5,6,7tetrahydrothieno[3,2-c]pyridine', '5-(O-Chlorobenzyl)-4,5,6,7-tetrahydrothieno-[3,2-c]pyridine', '5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridine', '5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine #', 'TICLOPIDINE HYDROCHLORIDE', '53885-35-1', 'Ticlopidine HCL', 'Ticlodix', 'Ticlodone', 'Panaldine', 'Tiklid', '5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride', 'Ipaton', 'Ticlopidine (hydrochloride)', '53-32C', 'Tiklyd', 'EINECS 258-837-4', 'UNII-A1L4914FMF', '4-C-32', 'NSC-759165', 'A1L4914FMF', 'MFCD00079606', '5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine hydrochloride', 'MLS000083578', 'Thieno(3,2-c)pyridine, 5-((2-chlorophenyl)methyl)-4,5,6,7-tetrahydro-, hydrochloride', 'CHEBI:9589', 'DTXSID80202141', 'Ticlopid', '5-(o-Chlorobenzyl)-4,5,6,7-tetrahydrothieno-(3,2-c)pyridine hydrochloride', 'NSC 759165', 'SMR000048468', 'Ticlopidine hydrochloride [USAN:USP:JAN]', 'Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-(o-chlorobenzyl)-, hydrochloride', '5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine hydrochloride', '5-(O-CHLOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDINE HYDROCHLORIDE', 'TICLOPIDINE HYDROCHLORIDE (MART.)', 'TICLOPIDINE HYDROCHLORIDE [MART.]', 'TICLOPIDINE HYDROCHLORIDE (USP-RS)', 'TICLOPIDINE HYDROCHLORIDE [USP-RS]', 'Ticlopidine hydrochloride (USAN:USP:JAN)', 'TiclopidineHydrochloride', 'TICLOPIDINE HYDROCHLORIDE (EP IMPURITY)', 'TICLOPIDINE HYDROCHLORIDE (EP MONOGRAPH)', 'TICLOPIDINE HYDROCHLORIDE [EP IMPURITY]', 'TICLOPIDINE HYDROCHLORIDE [EP MONOGRAPH]', 'TICLOPIDINE HYDROCHLORIDE (USP MONOGRAPH)', 'TICLOPIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'Hydrochloride, Ticlopidine', 'Aplaket', 'SR-01000003130', 'Prestwick_502', 'Ticlid (TN)', '5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride', 'Opera_ID_1799', 'CHEMBL1717', 'SCHEMBL33596', 'MLS000028579', 'MLS001401394', 'Ticlopidine Hydrochloride,(S)', 'HY-B0153A', 'DTXCID80124632', 'HMS1568I15', 'Pharmakon1600-01505677', 'BCP23429', 'NSC759165', 's1984', 'TICLOPIDINE HYDROCHLORIDE [MI]', '5-(o-Chlorobenzyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridinium chloride', 'AKOS015905580', 'Ticlopidine hydrochloride (JP17/USP)', 'AC-8973', 'CCG-101023', 'CS-1985', 'NC00273', 'TICLOPIDINE HYDROCHLORIDE [JAN]', 'TICLOPIDINE HYDROCHLORIDE [USAN]', 'TICLOPIDINE HYDROCHLORIDE [VANDF]', 'AS-10890', 'BT164472', 'SY102097', 'TICLOPIDINE HYDROCHLORIDE [WHO-DD]', 'BCP0726000288', 'A7827', 'NS00076413', 'T3110', 'EN300-97097', 'D01028', 'I11518', 'TICLOPIDINE HYDROCHLORIDE [ORANGE BOOK]', 'SR-01000003130-6', 'W-105699', 'Q27108439', '5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine HCl', 'Ticlopidine hydrochloride, analytical standard, for drug analysis', '5-(2-chloro-benzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride', '5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridinehydrochloride', 'Ticlopidine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '5-(2-chloro-benzyl)-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine hydrochloride', '5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine  monohydrochloride', 'Ticlopidine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'ticlopidine', 'Ticlopidine (hydrochloride)', '53885-35-1']	263.053548	3.795670000000002	positive	mcedrug	pluskal_fda_drugs_5005_H3_id
GFWRVVCDTLRWPK-KPKJPENVSA-N	GFWRVVCDTLRWPK	CC(C)=CCOc1ccc(C=CC(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1	CC(C)=CCOc1ccc(/C=C/C(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1	sofalcone	"['sofalcone', '64506-49-6', 'Solon', 'SU-88', 'Sofalcona', 'Sofalconum', 'Sofalcone [INN:JAN]', '153175-87-2', 'Sofalcone [MI]', 'Sofalcone (JAN)', 'Sofalcone [INN]', 'Sofalcone [JAN]', 'Sofalcone [MART.]', 'Sofalcone [WHO-DD]', '(5-((3-Methyl-2-butenyl)oxy)-2-(p-((3-methyl-2-butenyl)oxy)cinnamoyl)phenoxy)acetic acid', '2B668TJX8E', 'Acetic acid, 2-(5-((3-methyl-2-buten-1-yl)oxy)-2-((2E)-3-(4-((3-methyl-2-buten-1-yl)oxy)phenyl)-1-oxo-2-propen-1-yl)phenoxy)-', 'NCGC00159481-02', 'Isoprenyl chalcone', '(E)-2-(5-((3-Methylbut-2-en-1-yl)oxy)-2-(3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acryloyl)phenoxy)acetic acid', '2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid', 'Sofalconum [Latin]', 'DTXCID103586', 'Sofalcona [Spanish]', '{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid', '2-(5-((3-Methylbut-2-en-1-yl)oxy)-2-(3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acryloyl)phenoxy)acetic acid', 'CAS-64506-49-6', 'Solon (TN)', 'DTXSID5023586', 'BRN 2191482', 'UNII-2B668TJX8E', 'Sofaclone', 'Tofalcone', 'Lavin', ""2'-Carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalcone"", 'SCHEMBL24786', ""2'-carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy) chalcone"", 'CHEMBL1441961', 'DTXSID50860797', 'CHEBI:135732', 'BCP12009', 'HY-B2184', 'Tox21_111705', 'MFCD00868207', 's5450', 'AKOS015895236', 'Tox21_111705_1', 'CCG-269238', 'CS-7893', 'DB05197', 'KS-1141', 'NCGC00159481-03', 'AC-22578', 'Acetic acid, (5((3-methyl-2-butenyl)oxy)-2-(3-(4-((3-methyl-2-butenyl)oxy)phenyl)-1-oxo-2-propenyl)phenoxy)-', 'NS00069357', 'D01956', 'D70405', 'A834791', 'Q15410187', '2-Carboxymethoxy-4,4-Bis(3-Methyl-2-Butenyloxy)Chalcone', ""2'-carboxymethoxy-4,4'-bis(3-methylbut-2-enyloxy)chalcone sofalcone"", '({5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenyl}oxy)acetic acid', '(E)-2-(5-(3-methylbut-2-enyloxy)-2-(3-(4-(3-methylbut-2-enyloxy)phenyl)acryloyl)phenoxy)acetic acid', '2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid;Sofalcone', '2-[5-[(3-methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-acetic acid', '2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-(3-{4-[(3-methylbut-2-en-1- yl)oxy]phenyl}prop-2-enoyl)phenoxy}acetic acid', '2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid', 'Acetic acid,[5-[(3-methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]-', 'sofalcone', 'Sofalcone', '64506-49-6']"	450.204239	4.239450000000003	both	mcedrug	pluskal_fda_drugs_5005_H3_id
YKPUWZUDDOIDPM-VURMDHGXSA-N	YKPUWZUDDOIDPM	COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1	COc1c(O)ccc(CNC(=O)CCCC/C=C\C(C)C)c1	Zucapsaicin	['Zucapsaicin', '25775-90-0', 'cis-Capsaicin', 'Civamide', '(Z)-Capsaicin', '(Z)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'Civanex', '(Z)-8-Methyl-N-vanillyl-6-nonenamide', '(Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '(6Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '15OX67P384', '6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (Z)-', 'BRN 4261852', 'Zucapsaicin [USAN:INN]', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6Z)-', 'SMR000449294', 'SR-01000597644', 'Zuacta', 'TNP00277', 'MFCD00209942', 'UNII-15OX67P384', 'CAS-404-86-4', 'Tocris-0462', 'Tocris-0463', 'CPD000449294', '6-Noneamide, 8-methyl-N-vanillyl-, (Z)-', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide (Z)-', 'ZUCAPSAICIN [INN]', 'Zucapsaicin (USAN/INN)', 'ZUCAPSAICIN [USAN]', 'SCHEMBL41210', 'ZUCAPSAICIN [WHO-DD]', 'MLS000758306', 'MLS001423959', 'CHEMBL313971', 'GTPL11576', 'CHEBI:135952', 'DTXSID101014453', 'HMS2051O07', 'HMS2235O20', 'HY-B1583', 'BDBM50519720', 's6409', 'AKOS015851907', 'CCG-100774', 'DB09120', 'NC00024', 'NG-0020', 'NCGC00016441-01', 'NCGC00016441-02', 'NCGC00016441-03', 'NCGC00017337-01', 'NCGC00024601-01', 'NCGC00024601-02', 'AC-31789', 'CS-0013480', 'NS00069888', 'D06388', 'EN300-7406722', 'Q8074969', 'SR-01000597644-1', 'SR-01000597644-2', 'Zucapsaicin', '(Z)-Capsaicin', '25775-90-0']	305.199094	2.8100700000000005	positive	mcedrug	pluskal_fda_drugs_5005_H3_id
BSMCAPRUBJMWDF-UHFFFAOYSA-N	BSMCAPRUBJMWDF	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1	Cobimetinib (racemate)	['Cobimetinib (racemate)', '934662-91-6', 'Cobimetinib racemate', 'XL-518 raceMate', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone', 'SCHEMBL1488831', 'CHEMBL4538425', 'DTXSID60679599', 'BCP05208', 'BCP20611', 'AKOS030527017', 'CS-1043', 'NCGC00485950-01', 'AC-30294', 'HY-13078', 'MS-29825', 'FT-0675877', 'FT-0675878', 'NS00097731', 'F84878', 'A922711', '[3,4-Difluoro-2-(2-fluoro-4-iodoanilino)phenyl][3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl]methanone', '1-[[3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl]carbonyl]-3-(piperidin-2-yl)azetidin-3-ol', 'GDC-0973 racemate;  GDC0973 racemate;  GDC 0973 racemate; Cobimetinib racemate;XL518 racemate;XL 518 racemate', 'Cobimetinib (racemate)', 'Cobimetinib (racemate)', '934662-91-6']	531.06306	2.9651700000000005	both	mcedrug	pluskal_fda_drugs_5005_H3_id
NSTRIRCPWQHTIA-DTRKZRJBSA-N	NSTRIRCPWQHTIA	CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)NC(=O)CCCSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	Carbetocin	['Carbetocin', '37025-55-1', 'Pabal', 'Carbetocino', 'Carbetocinum', 'CHEBI:59204', 'LV-101', 'Carbetocinum [INN-Latin]', 'Carbetocino [INN-Spanish]', 'deamino-2-O-methyltyrosine-1-carbaoxytocin', '1-Butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin', '88TWF8015Y', '1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin', 'FE 992097', 'FE-992097', 'C45H69N11O12S', 'CARBETOCIN [MI]', 'CARBETOCIN [INN]', 'CARBETOCIN [USAN]', 'CARBETOCIN [MART.]', 'CARBETOCIN [WHO-DD]', 'SCHEMBL39224', 'Carbetocin [USAN:INN:BAN]', 'UNII-88TWF8015Y', 'CHEMBL3301668', 'GTPL11169', 'DTXSID90897527', '1-Carbaoxytocin, 1-butanoic acid-2-(O-methyl-L-tyrosine)-', '(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide', 'WHO 5014', 'EINECS 253-312-6', 'BDBM50044677', 'MFCD01076600', 'AKOS015994647', 'DB01282', 'HS-2007', 'NCGC00485451-02', 'HY-17573', 'NS00056256', 'A823503', 'Carbetocin 100 microg/mL in Acetonitrile:Methanol', 'Q5037853', '1-Buttersaeure-2-(3-(4-methoxyphenyl)-L-alanin)oxytocin', '1-Carboxytocin, 1-butanoic acid-2-(O-methyl-L-tyrosine)-', 'ethyl?2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate', '(2S)-2-{[(2S)-1-{[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide', '1-[6-(2-amino-2-oxo-ethyl)-9-(3-amino-3-oxo-propyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-12-sec-butyl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide; 2,2,2-t;Carbetocin', '1-{[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide', 'GLYCINAMIDE, N-(4-MERCAPTO-1-OXOBUTYL)-O-METHYL-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-, CYCLIC (1->5)-THIOETHER', 'O-METHYL-N-(4-SULFANYLBUTANOYL)-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-GLYCINAMIDE CYCLIC (1->5)-THIOETHER', 'Carbetocin', 'Carbetocin', '37025-55-1']	987.484788	-3.018020000000016	both	mcedrug	pluskal_fda_drugs_5005_H3_id
JGRXMPYUTJLTKT-UHFFFAOYSA-N	JGRXMPYUTJLTKT	O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1	O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1	Vadadustat	['Vadadustat', '1000025-07-9', 'AKB-6548', 'PG-1016548', 'Vadadustat [USAN]', 'B506', 'PG1016548', 'B-506', 'N-(5-(3-Chlorophenyl)-3-hydroxypyridine-2-carbonyl)glycine', 'AKB6548', '(5-(3-chlorophenyl)-3-hydroxypicolinoyl)glycine', 'Glycine, N-[[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]carbonyl]-', 'I60W9520VV', '2-[[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetic acid', 'Glycine, N-((5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl)carbonyl)-', 'Vafseo', '2-{[5-(3-chlorophenyl)-3-hydroxypyridin-2-yl]formamido}acetic acid', 'Glycine, N-[[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]carbonyl]-;Glycine, N-[[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]carbonyl]-', 'N-[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]glycine', 'UNII-I60W9520VV', 'US8722895, 11: {[5-(3-Chlorophenyl)-3-hydroxypyridine-2- carbonyl]amino}-acetic acid', 'A1Z', 'Vafseo (TN)', 'VADADUSTAT [INN]', 'VADADUSTAT [JAN]', 'US8722895, 10: {[5-(3-Chlorophenyl)-3-hydroxypyridine-2- carbonyl]amino}-acetic acid trifluoroacetic acid salt', 'VADADUSTAT [WHO-DD]', 'C14H11ClN2O4', 'Vadadustat (JAN/USAN/INN)', 'SCHEMBL1920738', 'CHEMBL3646221', 'GTPL11831', 'JGRXMPYUTJLTKT-UHFFFAOYSA-N', 'BDBM107704', 'DTXSID501179936', 'AMY27885', 'BCP19497', 'EX-A2573', 'GSK128863', 's6490', 'AKOS028114979', 'CS-6373', 'DB12255', 'SB19204', 'US8598210, Table XV, 10', 'US8598210, Table XV, 11', 'AC-30928', 'AS-71695', 'HY-101277', 'Vadadustat; PG-1016548; AKB-6548', 'NS00073389', 'C71001', 'D11078', 'US8598210, 119', 'Q27280485', '2-(5-(3-Chlorophenyl)-3-hydroxypicolinamido)acetic acid', 'AKB-6548; B-506; PG-1016548', '{[5-(3-chlorophenyl)-3-hydroxy-pyridine-2-carbonyl]-amino}-acetic acid', '{[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino}-acetic acid', 'Vadadustat', 'Vadadustat', '1000025-07-9']	306.040735	1.02486	both	mcedrug	pluskal_fda_drugs_5005_H4_id
XIURVHNZVLADCM-IUODEOHRSA-N	XIURVHNZVLADCM	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	cephalothin	"['cephalothin', 'Cefalotin', '153-61-7', 'Cephalotin', 'Cefalothin', 'Cephalothinum', 'Cefalotina', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefalotine', 'Cefalotinum', 'Cemastin', '7-(2-Thienylacetamido)cephalosporanic acid', 'Coaxin', 'Keflin', 'Cefalotine [INN-French]', 'Cefalotinum [INN-Latin]', 'Cefalotina [INN-Spanish]', 'Averon-1', 'Cephalotin acid', '7-(Thiophene-2-acetamido)cephalosporin', '3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefalotin [INN]', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CHEBI:124991', 'MLS001048966', ""7-(2'-thienylacetamido)cephalosporanic acid"", 'DTXSID4022783', 'R72LW146E6', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R-trans)-', 'NCGC00159332-02', 'SMR000386987', 'DTXCID202783', 'C16H16N2O6S2', 'Cefalotin (BAN)', '7-(Thiophene-2-acetamido)cephalosporanic acid', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CAS-153-61-7', '7-(2-(2-Thienyl)acetylamido)cephalosporanic acid', 'HSDB 3024', 'Cefalotina fabra (TN)', 'EINECS 205-815-7', 'BRN 0945586', 'UNII-R72LW146E6', '6R-trans-3-((Acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)-oct-2-ene-2-carboxylic acid', '4kox', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7R)-', '(+-)-Cephalothin', '3-(Acetoxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '3-(Hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid acetate', 'Spectrum_000110', 'CEPHALOTHIN [MI]', 'Prestwick0_000719', 'Prestwick1_000719', 'Prestwick2_000719', 'Prestwick3_000719', 'Spectrum2_000121', 'Spectrum3_000332', 'Spectrum4_000269', 'Spectrum5_000669', 'CEPHALOTHIN [HSDB]', 'CHEMBL617', 'Epitope ID:116207', 'CEPHALOTHIN [VANDF]', 'CEFALOTIN [WHO-DD]', 'cid_6024', 'SCHEMBL2990', 'Lopac0_000283', 'BSPBio_000937', 'BSPBio_001963', 'KBioGR_000738', 'KBioSS_000550', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-, acetate (ester)', 'DivK1c_000097', 'SPBio_000162', 'SPBio_002858', 'BPBio1_001031', 'GTPL8798', 'CEPHALOTHIN [GREEN BOOK]', 'SCHEMBL20477170', 'BDBM82898', 'HY-B1275A', 'KBio1_000097', 'KBio2_000550', 'KBio2_003118', 'KBio2_005686', 'KBio3_001183', 'NINDS_000097', 'XIURVHNZVLADCM-IUODEOHRSA-N', 'HMS2267P23', 'Tox21_111579', 'MFCD00242614', 's5294', 'AKOS015920120', 'Tox21_111579_1', 'CCG-268605', 'CS-W008776', 'DB00456', 'GS-3577', 'SDCCGSBI-0050271.P005', '7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid', 'IDI1_000097', 'NCGC00023699-09', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SBI-0050271.P004', '7-(2-thienylacetamido) cephalosporanic acid', '7-(2-thienylacetamido)-cephalosporanic acid', 'C2769', 'NS00126621', 'C-2484', 'C07761', 'D07635', 'EN300-267043', 'A809447', 'Cephalothin, Antibiotic for Culture Media Use Only', 'SR-01000003118', 'Q2736126', 'SR-01000003118-3', 'BRD-K28210218-236-05-7', 'Z1741977144', 'CEPHALOTHIN 7-(2-THIENYLACETAMIDO)CEPHALOSPORANIC ACID', '3-acetoxymethyl-7beta-(2-thienylacetamido) ceph-3-em-4-carboxylic acid', '3-acetoxymethyl-7beta-(2-thienylacetamido)-3-cephem-4-carboxylic acid', '3-Acetoxymethyl-7beta-(2-thienylacetamido)ceph-3-em-4-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '51098-29-4', 'cephalothin', 'Cephalothin', '153-61-7']"	396.044978	0.5375900000000007	missing	mcedrug	pluskal_fda_drugs_5005_H4_id
CUHVIMMYOGQXCV-NSHDSACASA-N	CUHVIMMYOGQXCV	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Cc1c(C)c([C@H](C)c2cnc[nH]2)ccc1	DEXMEDETOMIDINE	['DEXMEDETOMIDINE', '113775-47-6', 'Dexmedetomidinum', 'MPV 1440', '4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', '5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', 'Dexmedetomidina', '(+)-4-((S)-alpha,2,3-Trimethylbenzyl)imidazole', 'MPV-1440', 'Medetomidine, (s)-', '(S)-5-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole', 'Precedex (TN)', 'CHEMBL778', '67VB76HONO', 'CHEBI:4466', '113775-47-6 (free base)', '(S)-4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole', '1H-Imidazole, 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-', '4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole', '(S)-4-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole', 'UNII-67VB76HONO', 'Dexmedetomidine (USAN/INN)', 'Dexmedetomidinum [INN-Latin]', 'Dexmedetomidina [INN-Spanish]', 'MFCD00880557', 'Dexmedetomidine [USAN:INN:BAN]', 'Dexdor (TN)', '1H-Imidazole, 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-', 'Tocris-2023', 'NCGC00025347-01', 'DEXMEDETOMIDINE [MI]', 'SCHEMBL26433', 'DEXMEDETOMIDINE [INN]', 'GTPL521', 'DEXMEDETOMIDINE [USAN]', 'DEXMEDETOMIDINE [VANDF]', '(+)-(S)-4-[1-(2,3-dimethylphenyl) ethyl]-1H -imidazole monohydrochloride', 'DEXMEDETOMIDINE [WHO-DD]', 'DexmedetomidineHclC13H16N2.Hcl', 'DTXSID10873388', 'TPU 006', 'CUHVIMMYOGQXCV-NSHDSACASA-N', 'HMS3885M07', 'DEXMEDETOMIDINE [GREEN BOOK]', 'BDBM50085683', 's3075', 'AKOS025149503', 'AKOS026750524', 'CCG-266586', 'DB00633', 'Igalmi (dexmedetomidine sublingual film)', 'NCGC00371080-02', 'NCGC00371080-09', 'AS-68685', 'HY-12719', 'CS-0012295', 'NS00069904', 'SW219607-1', 'C07450', 'D00514', 'EN300-127736', 'AB01566872_01', 'AB01566872_02', 'Q412133', '4-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazol', '4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-3H-imidazole', '4-[(s)-1-(2,3-dimethyl-phenyl)-ethyl]-1h-imidazole', '(+)-4-((S)-.ALPHA.,2,3-TRIMETHYLBENZYL)IMIDAZOLE', 'DEXMEDETOMIDINE', 'Dexmedetomidine', '113775-47-6']	200.131349	2.959500000000001	positive	mcedrug	pluskal_fda_drugs_5005_H4_id
CJAVTWRYCDNHSM-UHFFFAOYSA-N	CJAVTWRYCDNHSM	CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1	CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1	benfluorex	['benfluorex', '23602-78-0', 'Benfluramate', 'Mediator', 'Minolip', 'N-(2-Benzoyloxyethyl)norfenfluramine', 'Mediaxal', 'JP 992', '403FO0NQG3', 'NSC-757396', '2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate', 'Benfluorexum', '2-((1-(3-(trifluoromethyl)phenyl)propan-2-yl)amino)ethyl benzoate', 'Benfluorexum [INN-Latin]', 'Ethanol, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-, benzoate', 'Ethanol, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-, benzoate(ester)', 'SE 780', 'SMR000857234', '2-((alpha-Methyl-m-(trifluoromethyl)phenethyl)amino)ethanol benzoate (ester)', 'EINECS 245-777-9', 'BRN 4152887', 'UNII-403FO0NQG3', 'Benflurorex', 'Benfluorex [INN:BAN:DCF]', 'Mediaxal (TN)', 'Spectrum_000272', 'BENFLUOREX [MI]', '2-(alpha-Methyl-m-trifluoromethylphenethylamino)ethanol benzoate', 'Benfluorex (INN/BAN)', 'BENFLUOREX [INN]', 'Prestwick0_000367', 'Prestwick1_000367', 'Prestwick2_000367', 'Prestwick3_000367', 'Spectrum2_001217', 'Spectrum3_001383', 'Spectrum4_000806', 'Spectrum5_001421', 'N-(2-Hydroxyethyl)-alpha-methyl-m-trifluoromethylphenethylamine benzoate', 'Phenethylamine, N-(2-hydroxyethyl)-alpha-methyl-m-trifluoromethyl-, benzoate', 'BENFLUOREX [WHO-DD]', 'BENFLUOREXHYDROCHLORIDE', 'BSPBio_000493', 'BSPBio_002966', 'KBioGR_001291', 'KBioSS_000752', 'MLS001333109', 'MLS001333110', 'DivK1c_000033', 'SCHEMBL163648', 'SPBio_001034', 'SPBio_002414', 'BPBio1_000543', 'CHEMBL400599', 'DTXSID5048471', 'CHEBI:93826', 'HY-B1058A', 'KBio1_000033', 'KBio2_000752', 'KBio2_003320', 'KBio2_005888', 'KBio3_002186', 'NINDS_000033', 'HMS2230N21', 'HMS3373E17', 'HMS3713I15', '2-({1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}amino)ethyl benzoate', 'JP-992', 'SE-780', 'AKOS024319409', 'ETHANOL, 2-(alpha-METHYL-m-TRIFLUOROMETHYLPHENETHYLAMINO)-, BENZOATE', 'CCG-220367', 'DB09022', 'NSC 757396', 'IDI1_000033', 'NCGC00178369-01', 'NCGC00178369-02', 'SBI-0051587.P002', 'AB00053576', 'CS-0013373', 'NS00009247', 'S-780', 'D07192', 'AB00053576_13', 'Q421695', 'BRD-A22305049-003-05-2', 'BRD-A22305049-003-08-6', '2-(.alpha.-Methyl-m-trifluoromethylphenethylamino)ethanol benzoate', '2-((1-Methyl-2-[3-(trifluoromethyl)phenyl]ethyl)amino)ethyl benzoate #', 'benzoic acid 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl ester', 'Ethanol, 2-(.alpha.-methyl-m-trifluoromethylphenethylamino)-, benzoate', 'N-(2-Hydroxyethyl)-.alpha.-methyl-m-trifluoromethylphenethylamine benzoate', '2-[[.alpha.-Methyl-m-(trifluoromethyl)phenethyl]amino]ethanol benzoate (ester)', 'Phenethylamine, N-(2-hydroxyethyl)-.alpha.-methyl-m-trifluoromethyl-, benzoate', 'Benfluorex hydrochloride', '23642-66-2', 'Benfluorex HCl', 'Lipophoral', 'Balans', 'Benfluorex (hydrochloride)', '2-((1-(3-(Trifluoromethyl)phenyl)propan-2-yl)amino)ethyl benzoate hydrochloride', 'JP-992 (hydrochloride)', 'DTXSID8045854', 'X7O165XZ00', 'NCGC00094832-01', '2-(-Methyl-3-(trifluoromethyl)phenethylamino)ethyl benzoate hydrochloride', '2-{(1-METHYL-2-[3-(TRIFLUOROMETHYL)PHENYL]ETHYL}AMINO)ETHYL BENZOATE HYDROCHLORIDE', 'Ethanol, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-, 1-benzoate, hydrochloride (1:1)', 'DTXCID6025854', '2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride', '2-((1-Methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl benzoate hydrochloride', '2-[[1-Methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate hydrochloride', 'SR-01000838831', 'EINECS 245-801-8', 'UNII-X7O165XZ00', '2-((1-Methyl-2-[3-(Trifluoromethyl)Phenyl]Ethyl)Amino)Ethyl Benzoate Hydrochloride', 'Mediator (TN)', 'ETHANOL, 2-((1-METHYL-2-(3-(TRIFLUOROMETHYL)PHENYL)ETHYL)AMINO)-, 1-BENZOATE, HYDROCHLORIDE (1:1)', 'Prestwick_911', 'EINECS 245-020-2', '2-(alpha-Methyl-3-(trifluoromethyl)phenylethylamino)ethyl benzoat', 'CAS-23642-66-2', 'MLS002153789', 'SCHEMBL467300', 'SPECTRUM1500669', 'CHEMBL1412305', 'HMS1569I15', 'HMS1921A14', 'Pharmakon1600-01500669', 'AMY33324', 'HY-B1058', 'Tox21_111343', 'BENFLUOREX HYDROCHLORIDE [MI]', 'CCG-39155', 'MFCD00058493', 'NSC757396', 'AKOS015994754', 'Tox21_111343_1', 'CS-4580', 'SS-4205', '(1)-2-((1-Methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl benzoate hydrochloride', 'BENFLUOREX HYDROCHLORIDE [MART.]', 'Ethanol, 2-((alpha-methyl-m-(trifluoromethyl)phenethyl)amino)-, benzoate (ester), HCl', 'BENFLUOREX HYDROCHLORIDE [WHO-DD]', 'NCGC00094832-02', 'NCGC00178369-05', 'Ethanol, 2-((1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)-, benzoate (ester), hydrochloride', 'SMR001233170', 'Benfluorex hydrochloride, analytical standard', 'NS00084607', 'BENFLUOREX HYDROCHLORIDE [EP IMPURITY]', 'D07508', 'D86322', 'SR-01000838831-3', 'SR-01000838831-4', 'W-110575', 'Q27293648', '2-({1-[3-(Trifluoromethyl)phenyl]prop-2-yl}amino)ethyl benzoate hydrochloride', '2-(1-(3-(trifluoromethyl)phenyl)propan-2-ylamino)ethyl benzoate hydrochloride', '2-(alpha-Methyl-3-(trifluoromethyl)phenylethylamino)ethyl benzoate hydrochloride', 'benfluorex', 'Benfluorex (hydrochloride)', '23642-66-2']	351.144614	3.9188700000000014	positive	mcedrug	pluskal_fda_drugs_5005_H4_id
DEQANNDTNATYII-OULOTJBUSA-N	DEQANNDTNATYII	CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O	Octreotide	['Octreotide', 'Octreotide acetate', '83150-76-9', 'Sandostatin', 'SMS 201-995', 'Octreotidum', 'Octreotida', 'Octreotide-LAR', 'Octrotide', 'RWM8CCW8GP', 'UNII-RWM8CCW8GP', 'SMS-201-995', '79517-01-4', 'Longastatin', 'Octreotidum [Latin]', 'SMS995', 'SMS-995', 'DRG-0115', 'CHEMBL1680', 'DTXSID0048682', '83150-76-9 (free base)', 'MFCD00871400', 'Octreotidum (Latin)', 'Octreotida [Spanish]', '(4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-19-((R)-2-amino-3-phenylpropanamido)-10-(4-aminobutyl)-16-benzyl-N-((2R,3R)-1,3-dihydroxybutan-2-yl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide', '[R-(R*,R*)]-D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[2-hydroxy-1-(hydroxy-methyl)propyl]-cysteinamide cyclic(2-->7)-disulfide', 'L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2-7)-disulfide, (R-(R*,R*))-', 'OCTREOTIDE (EP MONOGRAPH)', 'OCTREOTIDE [EP MONOGRAPH]', 'D-PHENYLALANYL-L-HEMICYSTYL-L-PHENYLALANYL-D-TRYPTOPHYL-L-LYSYL-L-THREONYL-L-HEMICYSTYL-L-THREONINOL CYCLIC (2->7)-DISULFIDE', 'L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2->7)-disulfide, (R-(R*,R*))-', 'CHEBI:7726', 'DTXCID6028608', 'Octreotide [USAN:INN:BAN]', 'Octreotide CRS', 'Octreotode Acetate', 'SMS 201,995', '(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'OCTREOTIDE [MI]', 'OCTREOTIDE [INN]', 'OCTREOTIDE [USAN]', 'OCTREOTIDE [VANDF]', 'OCTREOTIDE [WHO-DD]', 'Octreotide, >=98% (HPLC)', 'SCHEMBL10044649', 'H01CB02', 'DEQANNDTNATYII-OULOTJBUSA-N', 'HMS2090C09', '10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionylamino)-16-benzyl-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (2-hydroxy-1-hydroxymethyl-propyl)-amide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2->7)-disulfide', 'EX-A4865', 'BDBM50272772', 'AKOS015994656', 'CCG-270610', 'DB00104', 'HS-2020', 'AC-28733', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threoninol cyclic (2->7)-disulfide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (2->7)-disulfide', '10-(4-Aminobutyl)-19-((2-amino-3-phenylpropanoyl)amino)-16-benzyl-7-(1-hydroxyethyl)-N-(2-hydroxy-1-(hydroxymethyl)propyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide acetate', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-L-cysteinamide Cyclic (2-7)-Disulfide Acetate', 'AB01275486-01', 'Q419935', 'Q-201501', 'H-D-Phe-Cys-Phe-D-Trp-Lys-Thr-Cys-L-threoninol disulfide bond acetate salt', '(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', '10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionylamino)-16-benzyl-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (2-hydroxy-1-', '2-{[(13R,16S,19R)-10-(4-Amino-butyl)-19-((S)-2-amino-3-phenyl-propionylamino)-16-benzyl-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carbonyl]-amino}-3-hydroxy-butyric acid', 'D-Phenylalanyl-L-cysteinyl-L-phenyl-alanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide Cyclic (2->7)-Disulfide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threoninol cyclic (2-7)-disulfide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (2-7)-disulfide', 'D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hyroxymethyl)propyl)-L-cysteinamide, Cyclic (2->7)-disulfide', 'L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2->7)-disulfide, (R-(R*,R*))-', 'Octreotide (acetate)', 'Octreotide', 'Octreotide (acetate)', '79517-01-4']	1018.44048	-1.397949999999996	both	mcedrug	pluskal_fda_drugs_5005_H4_id
PHVGLTMQBUFIQQ-UHFFFAOYSA-N	PHVGLTMQBUFIQQ	CNCCC=C1c2ccccc2CCc2ccccc12	CNCCC=C1c2ccccc2CCc2ccccc12	nortriptyline	['nortriptyline', '72-69-5', 'Aventyl', 'Desitriptilina', 'Noramitriptyline', 'Lumbeck', 'Avantyl', 'Desmethylamitriptyline', 'Noritren', 'Sensaval', 'Ateben', 'Demethylamitriptyline', 'Sesaval', 'Nortryptiline', 'Nortryptyline', 'Demethylamitryptyline', 'Pamelor', 'Nortriptylinum', 'Nortrilen', 'Nortriptilina', 'Amitryptyline, demethyl-', 'Psychostyl', 'Nortriptylinum [INN-Latin]', 'nortriptylina', 'CCRIS 9175', 'UNII-BL03SY4LXB', 'BL03SY4LXB', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-', 'EINECS 200-788-8', 'NSC-757234', 'BRN 2216786', 'CHEBI:7640', 'Aventyl;Desitriptilina', 'Nortriptyline (INN)', 'HSDB 3371', '5-(3-Methylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine', 'Pamelor hydrochloride', '5-(3-(Methylamino)propylidene)dibenzo(a,e)cyclohepta(1,5)diene', 'NCI-169453', '5-(alpha-Methylaminopropylidene)dibenzo(a,d)cyclohepta(1,4)diene', 'N-Methyl-3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yliden)propylamin', '10,11-Dihydro-5-(3-methylaminopropylidene)-5H-dibenzo(a,d)(1,4)cycloheptene', '10,11-Dihydro-N-methyl-5H-dibenzo(a,d)cycloheptene-delta(5,gamma)-propylamine', '3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methylpropylamine', '3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine', 'Desitriptyline', 'DTXSID9023384', 'Nortriptylene hydrochloride', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-', '5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-N-methyl-', 'NSC 757234', 'Desmethylamitriptylin', 'Nortriptilina [DCIT]', 'NSC169453', 'NORTRIPTYLINE [INN]', 'Nortriptylinum (INN-Latin)', 'Nortriptyline [INN:BAN]', 'Demethylamitriptylene', '10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine', '3-(10,11-DIHYDRO-5H-DIBENZO(A,D)(7)ANNULEN-5-YLIDENE)-N-METHYLPROPAN-1-AMINE', 'Nortrilen (TN)', 'NSC78248', 'CAS-894-71-3', 'Lambeck', '5-[3-(Methylamino)propylidene]dibenzo[a,E]cyclohepta[1,5]diene', 'Triptyline-M nor', '10,11-Dihydro-5-(3-methylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptene', '10,11-dihydro-N-methyl-5H-dibenzo(a,d)cycloheptene-delta5,gamma-propylamine', '10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta5,gamma-propylamine', '3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-1-propanamine', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methylpropylamine', 'Demethylamitryptylene', 'NCI169453', 'Spectrum_001041', 'Psychostyl (Salt/Mix)', 'Prestwick0_000254', 'Prestwick1_000254', 'Prestwick2_000254', 'Prestwick3_000254', 'Spectrum2_000997', 'Spectrum3_000526', 'Spectrum4_000455', 'Spectrum5_001377', 'Lopac-N-7261', 'NORTRIPTYLINE [MI]', 'CHEMBL445', 'Nortiptylinum (INN-Latin)', 'NCIStruc1_000856', 'NCIStruc2_000700', 'NCIOpen2_004361', 'BIDD:PXR0187', 'Lopac0_000868', 'SCHEMBL34527', 'BSPBio_000068', 'BSPBio_002111', 'KBioGR_000870', 'KBioSS_001521', 'NORTRIPTYLINE [VANDF]', 'DivK1c_000151', 'SPECTRUM1500442', 'SPBio_001093', 'SPBio_002287', 'NORTRIPTYLINE [WHO-DD]', 'BPBio1_000076', 'DTXCID903384', 'GTPL2404', 'HMS500H13', 'KBio1_000151', 'KBio2_001521', 'KBio2_004089', 'KBio2_006657', 'KBio3_001611', 'N06AA10', 'NINDS_000151', '3-(10,11-Dihydro-5H-dibenzo', 'BDBM112777', 'HMS1920B20', 'HMS2091J20', 'KUC112478N', 'Pharmakon1600-01500442', 'CCG-38266', 'NCGC00014483', 'NSC757234', 'PDSP1_001805', 'PDSP2_001788', 'DB00540', 'SDCCGSBI-0050843.P006', '(2)10,11-Dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-.delta.5.gamma.-propylamine', 'IDI1_000151', 'MRF-0000480', 'QTL1_000063', 'NCGC00014483-02', 'NCGC00014483-03', 'NCGC00014483-04', 'NCGC00014483-05', 'NCGC00014483-06', 'NCGC00014483-07', 'NCGC00014483-08', 'NCGC00014483-09', 'NCGC00014483-10', 'NCGC00014483-11', 'NCGC00014483-12', 'NCGC00014483-14', 'NCGC00014483-16', 'NCGC00014483-23', 'NCGC00024261-03', 'NCGC00024261-04', 'NCGC00024261-05', 'NCGC00024261-06', 'KSC-315-028-', 'methyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine', 'MS-23718', 'N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine', 'NCI60_001354', 'SBI-0050843.P004', 'US8629135, SW-02', 'HY-118620', 'AB00052061', 'CS-0067638', 'NS00010393', 'EN300-57709', 'C07274', 'D08288', 'F82279', 'Q61387', 'AB00052061_16', 'SR-01000000223-4', 'BRD-K91263825-003-03-2', 'AMITRIPTYLINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]', '10,11-Dihydro-N-methyl-5H-dibenzo(a,d)cycloheptane-.DELTA.,.gamma.-propylamine', '10,11-DIHYDRO-N-METHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-D(SUP5,.GAMMA.)-PROPYLAMINE', '10,11-DIHYDRO-N-METHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-D(SUP5,gamma)-PROPYLAMINE', '3-(5,6-dihydrodibenzo[[?],[?]][7]annulen-11-ylidene)-N-methyl-propan-1-amine', '5H-Dibenzo(a,d)cycloheptene-delta(5,gamma)-propylamine, 10,11-dihydro-N-methyl', '5H-Dibenzo[a,d]cycloheptene-.DELTA.5,.gamma.-propylamine, 10,11-dihydro-N-methyl-', '21B', 'methyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]propyl})amine', 'methyl(3-{tricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine', 'Nortriptyline (hydrochloride)', '894-71-3', 'nortriptyline', 'Nortriptyline (hydrochloride)', '894-71-3']	263.1674	3.607560000000003	positive	mcedrug	pluskal_fda_drugs_5005_H4_id
BSMCAPRUBJMWDF-KRWDZBQOSA-N	BSMCAPRUBJMWDF	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1	O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)([C@@H]2CCCCN2)C1	Cobimetinib	['Cobimetinib', '934660-93-2', 'GDC-0973', 'XL518', 'Xl-518', 'GDC 0973', 'RG7420', 'XL 518', 'RG 7420', 'Cobimetinib Butyrate', 'UNII-ER29L26N1X', 'cometinib', 'Cobimetinib [USAN:INN]', 'ER29L26N1X', 'RG-7420', 'CHEMBL2146883', 'CHEBI:90851', 'DTXSID60239435', 'GDC0973', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone', 'Methanone, (3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-((2S)-2-piperidinyl)-1-azetidinyl)-', 'Cobimetinib (GDC-0973, RG7420)', '(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', '(S)-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone', '[3,4-Bis(Fluoranyl)-2-[(2-Fluoranyl-4-Iodanyl-Phenyl)amino]phenyl]-[3-Oxidanyl-3-[(2s)-Piperidin-2-Yl]azetidin-1-Yl]methanone', '[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl][3-hydroxy-3-[(2S)-2-piperidinyl]-1-azetidinyl]methanone', '((3,4-DIFLUORO-2-(2-FLUORO-4-IODOANILINO)PHENYL)(3-HYDROXY-3-((2S)-PIPERIDIN-2-YL)AZETIDIN-1-YL)METHANONE', '[3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-phenyl]-((s)-3-hydroxy-3-piperidin-2-yl-azetidin-1-yl)-methanone', 'EUI', 'Cobimetinib [USAN]', 'cobimetinibum', '(3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl)(3-hydroxy-3-((2S)-piperidin-2-yl)azetidin-1-yl)methanone', '[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone', 'COBIMETINIB [MI]', 'COBIMETINIB [INN]', 'Cobimetinib (USAN/INN)', 'MEK Inhibitor GDC-0973', 'COBIMETINIB [WHO-DD]', 'SCHEMBL189565', 'GTPL7626', 'XL518;RG7420;Cobimetinib', 'DTXCID80161926', 'EX-A673', 'L01XE38', 'BSMCAPRUBJMWDF-KRWDZBQOSA-N', 'GDC0973; XL518; Cobimetinib', 'BDBM50391802', 'MFCD22124461', 'NSC768068', 'NSC781257', 'NSC800075', 's8041', 'AKOS025396263', 'BCP9000716', 'CCG-264727', 'CS-0521', 'DB05239', 'NSC-768068', 'NSC-781257', 'NSC-800075', 'VS-0129', 'XL518 (GDC-0973)', 'NCGC00346455-03', 'NCGC00346455-05', 'HY-13064', 'NS00072860', 'RO-5514041', 'D10405', 'EN300-25921151', 'J-525162', 'Q15708292', '[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone', '{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone', '1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol', 'Cobimetinib (hemifumarate)', '1369665-02-0', 'Cobimetinib', 'Cobimetinib (hemifumarate)', '1369665-02-0']	531.06306	2.9651700000000005	both	mcedrug	pluskal_fda_drugs_5005_H4_id
RUZYUOTYCVRMRZ-UHFFFAOYSA-N	RUZYUOTYCVRMRZ	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1	doxazosin	['doxazosin', '74191-85-8', 'Doxazosine', 'Doxazosinum', 'Doxazosina', 'Doxazosinum [Latin]', 'Doxazosin (INN)', 'UNII-NW1291F1W8', '1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin', 'CHEBI:4708', '1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin', 'UK 33274', 'UK-33274', 'C02CA04', 'NW1291F1W8', '(RS)-2-{4-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine', '(+/-)-DOXAZOSIN', 'R-Doxazosin', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone', 'DTXSID7022964', 'EC 616-059-6', 'Doxazosinum (Latin)', '2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine', '(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanone', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-((2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl)-', 'Doxazosine [French]', 'DOXAZOSIN [INN]', 'Doxazosina [Spanish]', 'UK-3327427', 'Doxazosin [INN:BAN]', '1-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-4-(1,4-BENZODIOXAN-2-YLCARBONYL)PIPERAZINE', '(4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-1-PIPERAZINYL)(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)METHANONE', '(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydro-1,4-benzodioxin-2-yl)methanone', '2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-bis(methyloxy)quinazolin-4-amine', 'Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](2,3-dihydro-1,4-benzodioxin-2-yl)-', 'Cardura XL (TN)', 'supress', '2-(4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine', 'Doxazosin; 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazine; 4-Amino-2-[4-(1,4-benzodioxan-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazoline; UK-33274', 'METHANONE, (4-(4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)-1-PIPERAZINYL)(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)-', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]-', 'Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]-, (S)-', 'CPD000097306', 'DOXAZOSIN [MI]', 'Prestwick0_000858', 'Prestwick1_000858', 'Prestwick2_000858', 'Prestwick3_000858', 'DOXAZOSIN [VANDF]', 'ChemDiv2_005017', 'CHEMBL707', 'DOXAZOSIN [WHO-DD]', 'Lopac0_000474', 'Oprea1_259518', 'SCHEMBL34111', 'BSPBio_000875', '2-{4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine', 'SPBio_002796', 'BPBio1_000963', 'DTXCID402964', 'GTPL7170', 'BDBM86731', 'HMS1383E01', 'HMS2090C20', 'HMS3259N21', 'HMS3372L09', 'HMS3886J03', 'BCP12228', 'HY-B0098', 'ZCA19185', '(4-Benzylmorpholin-2-yl)-aceticacid', 'NSC768144', 'NSC768145', 's5782', 'AKOS001681453', 'AKOS017343634', 'CCG-118218', 'CS-1831', 'DB00590', 'NC00685', 'NSC-768144', 'NSC-768145', 'SDCCGSBI-0050459.P003', 'IDI1_003732', 'NCGC00018158-02', 'NCGC00018158-03', 'NCGC00018158-05', 'NCGC00018158-06', 'NCGC00018158-08', 'NCGC00018158-11', 'NCGC00018158-20', 'NCGC00089775-02', '2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine', 'AC-11062', 'AS-77104', 'SBI-0050459.P002', 'CAS_74191-85-8', 'UK 33,274', 'NS00000605', 'EN300-53055', 'C06970', 'D07874', 'A838054', 'L000738', 'Q419939', 'BRD-A13188892-066-03-3', 'BRD-A13188892-066-13-2', '[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone', '1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazine', '137888-77-8', '2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-imine', 'Doxazosin (mesylate)', '77883-43-3', 'doxazosin', 'Doxazosin (mesylate)', '77883-43-3']	451.185569	-1.321479999999995	both	mcedrug	pluskal_fda_drugs_5005_H4_id
WJCNZQLZVWNLKY-UHFFFAOYSA-N	WJCNZQLZVWNLKY	c1ccc2[nH]c(-c3cscn3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	thiabendazole	"['thiabendazole', '148-79-8', 'Tiabendazole', 'Mintezol', '2-(4-Thiazolyl)benzimidazole', 'Thiabenzole', 'Equizole', 'Minzolum', 'Omnizole', 'Lombristop', 'Thibenzole', 'Tiabendazol', 'Nemapan', 'Thiabendazol', 'Bovizole', 'Mintesol', 'Thibenzol', 'Pitrizet', 'Tebuzate', 'Tiabenda', 'Eprofil', 'Mertec', 'Mertect', 'Mycozol', 'Polival', 'Thiaben', 'Triasox', 'Tobaz', 'Tbdz', 'Thibenzole att', 'Top Form Wormer', 'APL-luster', 'Thibendole', 'Bioguard', 'Testo', 'Thibenzole 200', 'Tecto rph', 'Cropasal', 'Mertect 160', 'Sistesan', '2-(4-Thiazolyl)-1H-benzimidazole', 'Ormogal', 'Storite', 'Tecto 10P', 'Tecto 40F', 'Tecto 60', '4-(1H-Benzo[d]imidazol-2-yl)thiazole', 'Hokustar HP', 'Drawipas', 'Thiabendole', 'Biogard', 'Tecto', '2-(1,3-Thiazol-4-yl)-1H-benzimidazole', '4-(2-Benzimidazolyl)thiazole', 'Mertect lsp', 'Sanaizol 100', '1H-Benzimidazole, 2-(4-thiazolyl)-', 'Chemviron TK 100', 'TBZ 60W', 'Metasol TK 100', 'Thiabendazolum', 'Thiabenzazole', 'Thiprazole', 'Tiabendazolum', 'Mintezole', '2-(Thiazol-4-yl)benzimidazole', 'E-Z-Ex', 'Mertect 340f', 'Equizole A', 'Captan T', 'Tecto B', 'Helmindrax octelmin', 'MK 360', 'Tibimix 20', 'Tresaderm', 'Tubazole', '2-Thiazole-4-ylbenzimidazole', 'Hymush', 'Nemacin', 'Metasol TK-100', 'Syntol M100', '2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole', '2-(1,3-Thiazol-4-yl)benzimidazole', 'Equivet TZ', 'TBZ 6', 'Benzimidazole, 2-(4-thiazolyl)-', 'Arbotect', ""2-(4'-Thiazolyl)benzimidazole"", 'MK-360', 'Thiabendazole [BSI:ISO]', 'Mintezol (TN)', 'Thiabendazole (USP)', '5-(4-Thiazolyl)benzimidazole', 'Tiabendazole (JAN/INN)', '4-(1H-benzimidazol-2-yl)thiazole', '1yvm', 'G 491', 'RPH', 'NSC-90507', 'NSC-525040', 'Tiabendazole [INN]', 'N1Q45E87DT', 'Thiabendazole NH-d6', 'DTXSID0021337', 'CHEBI:45979', '2-(4-thiazolyl)-1h-benzoimidazole', 'NSC90507', 'MFCD00005587', 'CHEMBL625', 'E233', 'MLS000053094', 'DTXCID401337', 'NSC525040', '2-(4-THIAZOLYL)-BENZIMIDAZOLE', 'NCGC00016410-06', 'NCGC00016410-13', 'CAS-148-79-8', 'SMR000058170', '2-(1,3-thiazol-4-yl)-1H-benzoimidazole', '2-(1,3-thiazole-4-yl)-1H-benzimidazole', 'RTU Flowable Fungicide', '4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazole', 'TIABENDAZOLE (MART.)', 'TIABENDAZOLE [MART.]', 'Metasol tk 10', 'Tiabendazolum [INN-Latin]', 'Thiabendazole [USAN:BAN]', 'THIABENDAZOLE (USP-RS)', 'THIABENDAZOLE [USP-RS]', 'TBZ-6', '2-[4-Thiazoly]benzimidazole', 'Caswell No. 849A', 'Tiabendazolo', 'TIABENDAZOLE (EP IMPURITY)', 'TIABENDAZOLE [EP IMPURITY]', 'TIABENDAZOLE (EP MONOGRAPH)', 'TIABENDAZOLE [EP MONOGRAPH]', 'THIABENDAZOLE (USP MONOGRAPH)', 'THIABENDAZOLE [USP MONOGRAPH]', 'Tiabendazol [INN-Spanish, French]', 'WLN: T56 BM DNJ C-ET5N CSJ', 'Metasol TK 25', 'CCRIS 4510', 'Thiabendazole [ISO]', '4-(1H-benzimidazol-2-yl)-1,3-thiazole', 'HSDB 2027', '2-Thiazol-4-yl-1H-benzoimidazole', 'SR-01000000188', 'EINECS 205-725-8', 'NSC 90507', 'EPA Pesticide Chemical Code 060101', 'NSC 525040', 'Thiabendazole [USAN:USP]', 'BRN 0611403', 'UNII-N1Q45E87DT', 'Merfect', '2-(4-Thiazoly)-benzimidazole', 'AI3-50598', 'MSD 18', 'Tiabendazole, INN', 'Thiabendazole(usan)', 'Prestwick_813', 'TECTA', 'TECTAB', 'Thiabendazole, 98%', 'Spectrum_000039', 'CPD000058170', 'Thiabendazole 100 microg/mL in Methanol', 'Opera_ID_336', 'TBZ (FUNGICIDE)', 'E-Z-EX Wormer Pellets', 'Thiabendazole 10 microg/mL in Acetonitrile', 'Prestwick0_000524', 'Prestwick1_000524', 'Prestwick2_000524', 'Prestwick3_000524', 'Spectrum2_001331', 'Spectrum3_001407', 'Spectrum4_000354', 'Spectrum5_001009', 'THIABENDAZOLE [MI]', 'TIABENDAZOLE [JAN]', 'NCIOpen2_005709', 'THIABENDAZOLE [HSDB]', 'THIABENDAZOLE [INCI]', 'THIABENDAZOLE [USAN]', 'Pesticide Code: 060101', 'SCHEMBL19842', 'SYNTOL M 100', 'BSPBio_000507', 'BSPBio_003054', 'KBioGR_000787', 'KBioSS_000399', 'THIABENDAZOLE [VANDF]', '2(4-thiazolyl)-benzimidazole', 'MLS000069718', 'BIDD:ER0372', 'DivK1c_000072', 'SPECTRUM1500570', 'TIABENDAZOLE [WHO-DD]', 'TIABENDAZOLE [WHO-IP]', 'SPBio_001481', 'SPBio_002428', 'E-Z-EX Wormer Mintrate Block', 'BPBio1_000559', 'GTPL7304', 'Thiabendazole, >=99%, powder', 'HMS500D14', 'KBio1_000072', 'KBio2_000399', 'KBio2_002967', 'KBio2_005535', 'KBio3_002274', 'D01AC06', 'P02CA02', 'NINDS_000072', 'HMS1569J09', 'HMS1921E05', 'HMS2092M07', 'HMS2096J09', 'HMS2230F20', 'HMS3259E20', 'HMS3372E11', 'HMS3655E08', 'HMS3713J09', 'Pharmakon1600-01500570', 'THIABENDAZOLE [GREEN BOOK]', 'THIABENDAZOLE [ORANGE BOOK]', 'AMY22461', 'BCP19179', 'HY-B0263', 'Tox21_110427', 'Tox21_202397', 'Tox21_300970', 'BDBM50121347', 'CCG-39633', 'NSC757347', 's1739', ""2-(4'-THIAZOYL)BENZIMIDAZOLE"", 'AKOS000120940', 'Tox21_110427_1', 'DB00730', 'NC00593', 'NSC-757347', 'SDCCGMLS-0002984.P003', 'IDI1_000072', 'USEPA/OPP Pesticide Code: 060101', 'NCGC00016410-01', 'NCGC00016410-02', 'NCGC00016410-03', 'NCGC00016410-04', 'NCGC00016410-05', 'NCGC00016410-07', 'NCGC00016410-08', 'NCGC00016410-09', 'NCGC00016410-10', 'NCGC00016410-11', 'NCGC00016410-12', 'NCGC00016410-14', 'NCGC00016410-15', 'NCGC00016410-18', 'NCGC00016410-21', 'NCGC00021671-04', 'NCGC00021671-05', 'NCGC00021671-06', 'NCGC00021671-07', 'NCGC00021671-08', 'NCGC00021671-09', 'NCGC00021671-10', 'NCGC00254873-01', 'NCGC00259946-01', 'AC-10139', 'LS-07459', 'NCI60_004280', 'NCI60_042006', 'SY036760', 'MLS-0002984.P004', 'SBI-0051531.P003', 'AB00052107', 'FT-0608694', 'NS00007958', 'SW196947-3', 'T0830', '2-(1,3-Thiazol-4-yl)-1H-benzimidazole #', 'EN300-20737', 'Thiabendazole, BAN, BSI, ISO, JMAF, USAN', 'C07131', 'D00372', 'E70385', 'AB00052107_17', 'AB00052107_18', 'Thiabendazole, PESTANAL(R), analytical standard', 'A808809', 'Q424986', 'SR-01000000188-2', 'SR-01000000188-4', 'SR-01000000188-5', 'W-108097', 'BRD-K77695569-001-05-2', 'BRD-K77695569-001-16-9', 'BRD-K77695569-001-28-4', 'Z104480436', 'Thiabendazole, certified reference material, TraceCERT(R)', 'Thiabendazole, BioReagent, plant cell culture tested, powder', 'Tiabendazole, European Pharmacopoeia (EP) Reference Standard', 'Thiabendazole, United States Pharmacopeia (USP) Reference Standard', 'Thiabendazole, Pharmaceutical Secondary Standard; Certified Reference Material', 'thiabendazole', 'Thiabendazole', '148-79-8']"	201.036068	1.87796	positive	mcedrug	pluskal_fda_drugs_5005_H5_id
UFSKUSARDNFIRC-UHFFFAOYSA-N	UFSKUSARDNFIRC	Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1	Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1	Lumacaftor	['Lumacaftor', '936727-05-8', 'VX-809', 'VX809', 'VX 809', '3-(6-(1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-3-methylpyridin-2-yl)benzoic acid', 'VRT-826809', 'VRT 826809', 'VX-809 (Lumacaftor)', 'EGP8L81APK', '3-(6-{[1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarbonyl]-amino}-3-methyl-pyridin-2-yl)-benzoic acid', '3-(6-{[1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarbonyl]-amino}-3-methyl-pyridin-2-yl)-benzoicacid', 'Lumacaftor(vx-809vx809)', 'Lumacaftor (USAN)', '3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acid', 'LUMACAFTOR [USAN]', '3-(6-(1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzoic acid', '3-(6-[[1-(2,2-DIFLUORO-BENZO[1,3]DIOXOL-5-YL)-CYCLOPROPANECARBONYL]-AMINO]-3-METHYL-PYRIDIN-2-YL)-BENZOIC ACID', '3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid', '3-(6-{[1-(2,2-Difluorobenzo[1,3]dioxol-5-yl)cyclopropanecarbonyl]-amino}-3-methyl-pyridin-2-yl)benzoic acid', 'Benzoic acid, 3-(6-(((1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl)carbonyl)amino)-3-methyl-2-pyridinyl)-', '3-(6-{[1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarbonyl]-amino}-3-methyl-pyridin-2-yl)-be', 'Lumacaftor [INN]', 'Lumacaftor [USAN:INN]', 'UNII-EGP8L81APK', 'VX8', 'LUMACAFTOR [MI]', 'Lumacaftor (VX-809)', 'LUMACAFTOR [WHO-DD]', 'MLS006011120', 'SCHEMBL377028', 'GTPL7481', 'CHEMBL2103870', 'LUMACAFTOR [ORANGE BOOK]', 'CHEBI:90951', 'DTXSID30239523', 'EX-A178', 'HMS3655E05', 'ORKAMBI COMPONENT LUMACAFTOR', 'AMY14931', 'BCP02305', 'BDBM50289703', 'MFCD16659051', 's1565', 'VRT826809', 'AKOS015920205', 'LUMACAFTOR COMPONENT OF ORKAMBI', 'CCG-269253', 'CS-0479', 'DB09280', 'PB19466', 'NCGC00346550-01', 'NCGC00346550-02', 'NCGC00346550-05', 'AC-23172', 'AS-31756', 'HY-13262', 'SMR004702901', 'NS00067980', 'SW219911-1', 'A25628', 'D10134', 'J-690399', 'Q6703005', 'Z2235801884', '3-(6-(1-(2,2-DIFLUOROBENZO(D) (1,3)DIOXYL-5-YL)CYCLOPROPANECARBOXAMIDO)-3-METHYLPYRIDIN-2-YL)BENZOIC ACID', '3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl) cyclopropanecarboxamido)-3-methylpyridin-2-yl)benzoic acid', '3-(6-{[1-(2,2-Difluorobenzo[1,3]dioxol-5-yl)cyclopropanecarbonyl]amino}-3-methyl-pyridin-2-yl)benzoic acid', 'Lumacaftor', 'Lumacaftor', '936727-05-8']	452.118378	2.8974400000000013	both	mcedrug	pluskal_fda_drugs_5005_H5_id
RFHAOTPXVQNOHP-UHFFFAOYSA-N	RFHAOTPXVQNOHP	OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1	OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1	fluconazole	"['fluconazole', '86386-73-4', 'Diflucan', 'Triflucan', 'Biozolene', 'Elazor', 'Fluconazol', 'Biocanol', 'Zoltec', 'Fluconazolum', 'Flucazol', 'Flucostat', 'Fungata', 'difluconazole', 'Flukezol', 'Flunizol', 'Pritenzol', 'Alflucoz', 'Cryptal', 'Dimycon', 'Oxifugol', 'Baten', 'Canzol', 'Forcan', 'Mutum', 'Syscan', 'Zemyc', '2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol', '2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL', 'UK 49858', 'Flunazol', 'UK-49858', 'Alkanazole', 'Triconal', 'Fluconazolum [Latin]', 'DRG-0005', '2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol', 'Fluconazoli', 'CCRIS 7211', 'HSDB 7420', 'DIFLUCAN IN SODIUM CHLORIDE 0.9%', 'UNII-8VZV102JFY', '123631-92-5', '8VZV102JFY', 'Fluconazole in sodium chloride 0.9%', 'NSC-758661', 'Fluconazole [USAN]', 'DTXSID3020627', 'CHEBI:46081', 'DIFLUCAN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'UK-49,858', 'BAYT006267', 'BAYT-006267', '1H-1,2,4-Triazole-1-ethanol, alpha-(2,4-difluorophenyl)-alpha-(1H-1,2,4-triazol-1-ylmethyl)-', 'Fluconazole in dextrose 5% in plastic container', 'MFCD00274549', 'Zonal', 'CHEMBL106', '2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)-2-propanol', '2,4-Difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol', 'DTXCID10627', 'Fluconazole in sodium chloride 0.9% in plastic container', 'DIFLUCAN IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', '2-(2,4-Difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol', 'Fluzon (Antifungal)', 'Fluzon [Antifungal]', 'alpha-(2,4-Difluorophenyl)-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol', 'Fluconazolum (Latin)', 'NSC 758661', 'Fluconazole [USAN:USP:INN:BAN:JAN]', 'NCGC00095089-01', 'Fluconazol [Spanish]', 'Loitin', 'FLUCONAZOLE (MART.)', 'FLUCONAZOLE [MART.]', 'C13H12F2N6O', 'FLUCONAZOLE (USP-RS)', 'FLUCONAZOLE [USP-RS]', 'FLC', 'Diflazon', 'FLUCONAZOLE (EP MONOGRAPH)', 'FLUCONAZOLE [EP MONOGRAPH]', 'Fuconal', 'Trican', 'FLUCONAZOLE (USP MONOGRAPH)', 'FLUCONAZOLE [USP MONOGRAPH]', '2-(2,4-DIFLUORFENYL)-1,3-BIS(1H-1,2,4-TRIAZOOL-1-YL)PROPAAN-2-OL', 'Fluconazole (USAN:USP:INN:BAN:JAN)', 'Diflucan (TN)', 'SMR000471882', 'CAS-86386-73-4', 'FLCZ', 'Fluconazole & hGCSF', 'SR-01000765440', 'fluconazolo', 'Biozole', 'Flucoral', 'Fluconazole & MC-510,011', 'Fluconazole (f)', 'Fluconazole,(S)', 'Expel-F', 'Fluconazole- Bio-X', 'KS-1059', 'AF01 - Antifungals', 'Fluconazole in combination with MGCD290', 'Spectrum_001654', 'FLUCONAZOLE [MI]', 'Spectrum2_001607', 'Spectrum3_001912', 'Spectrum4_000090', 'Spectrum5_001277', 'FLUCONAZOLE [INN]', 'FLUCONAZOLE [JAN]', 'F0677', 'FLUCONAZOLE [HSDB]', 'MGCD290 and Fluconazole', 'FLUCONAZOLE [VANDF]', 'cid_3365', 'MG-3290 and Fluconazole', 'SCHEMBL3151', 'Fluconazole, Sodium Chloride', 'BSPBio_003504', 'FLUCONAZOLE [WHO-DD]', 'FLUCONAZOLE [WHO-IP]', 'KBioGR_000360', 'KBioSS_002134', 'MLS001066394', 'MLS001165780', 'MLS001195645', 'MLS001304713', 'MLS001306492', 'MLS006011884', 'BIDD:GT0799', 'DivK1c_001030', 'SPECTRUM1503975', 'Fluconazole in Sodium Chloride', 'SPBio_001613', 'Fluconazole (JP17/USP/INN)', 'BDBM25817', 'HMS503M21', 'KBio1_001030', 'KBio2_002134', 'KBio2_004702', 'KBio2_007270', 'KBio3_003009', 'D01AC15', 'FLUCONAZOLE [ORANGE BOOK]', 'J02AC01', 'NINDS_001030', 'HMS1922O10', 'HMS2090I20', 'HMS2093M21', 'HMS2230O22', 'HMS3259H13', 'HMS3373I19', 'HMS3654P15', 'HMS3715F21', 'HMS3748G19', 'Pharmakon1600-01503975', 'FLUCONAZOLI [WHO-IP LATIN]', 'AMY23415', 'BCP28522', 'Fluconazole 2.0 mg/ml in Methanol', 'HY-B0101', '1,2,4-triazol-1-yl)propan-2-ol', 'Tox21_111419', 'Tox21_202240', 'Tox21_300581', '2-(2,4-Difluoro-phenyl)-1,3-bis-[1,2,4]triazol-1-yl-propan-2-ol', 'AC-428', 'CCG-39065', 'DL-407', 'Fluconazole & Human recombinant granulocyte colony stimulating factor', 'NSC754343', 'NSC758661', 's1331', 'AKOS000280854', 'Tox21_111419_1', 'CS-1835', 'DB00196', 'Fluconazole, >=98% (HPLC), powder', 'NC00650', 'NSC-754343', 'IDI1_001030', 'NCGC00095089-02', 'NCGC00095089-04', 'NCGC00095089-05', 'NCGC00095089-06', 'NCGC00095089-07', 'NCGC00095089-08', 'NCGC00095089-09', 'NCGC00095089-10', 'NCGC00095089-11', 'NCGC00254412-01', 'NCGC00259789-01', '2-(2,4-difluorophenyl)-1,3-di(1H-', 'BF164466', 'Fluconazole 100 microg/mL in Acetonitrile', 'SBI-0051880.P002', 'UK-049858', 'NS00000281', 'SW199616-2', 'EN300-53634', 'C07002', 'D00322', 'AB00052399-07', 'AB00052399-08', 'AB00052399_09', 'AB00052399_10', 'A841625', 'Q411478', 'Q-201120', 'SR-01000765440-2', 'SR-01000765440-4', 'SR-01000765440-8', 'UK-49858;UK 49858;UK49858', 'BRD-K05977355-001-02-6', 'BRD-K05977355-001-09-1', 'F2173-0496', 'Z235354561', 'Fluconazole, European Pharmacopoeia (EP) Reference Standard', '2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-2-propanol', 'Fluconazole, United States Pharmacopeia (USP) Reference Standard', '2-[2,4-bis(fluoranyl)phenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol', 'Fluconazole, Pharmaceutical Secondary Standard; Certified Reference Material', ""2,4-DIFLUORO-1',1'-BIS(1H-1,2,4-TRIAZOL-1-YLMETHYL)BENZYL ALCOHOL"", 'a-(2,4-Difluorophenyl)-a-(1H-1,2,4-triazol-1- ylmethyl)-1H-1,2,4-triazole-1-ethanol', 'Fluconazole for peak identification, European Pharmacopoeia (EP) Reference Standard', '.alpha.-(2,4-Difluorophenyl)-.alpha.-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol', '1H-1,2,4-Triazole-1-ethanol, .alpha.-(2,4-difluorophenyl)-.alpha.-(1H-1,2,4-triazol-1-ylmethyl)-', '1H-1,2,4-TRIAZOLE-1-ETHANOL, 1-(2,4-DIFLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-', 'fluconazole', 'Fluconazole', '86386-73-4']"	306.104065	0.6810899999999998	both	mcedrug	pluskal_fda_drugs_5005_H5_id
DIJBBUIOWGGQOP-QGVNFLHTSA-N	DIJBBUIOWGGQOP	CC(=O)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	pregnenolone sulfate	['pregnenolone sulfate', '1247-64-9', 'Pregnenolone monosulfate', '5-Pregnen-3beta-ol-20-one sulfate', '(3beta)-3-(sulfooxy)pregn-5-en-20-one', 'Pregn-5-en-20-one, 3-(sulfooxy)-, (3beta)-', '[3H]pregnenolone sulphate', 'CHEBI:35420', '[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate', '3beta-Hydroxypregn-5-en-20-one sulfate', 'CHEMBL1179605', '04Y4D91RG0', '20-oxopregn-5-en-3beta-yl sulfate', 'Pregnenolone hydrogen sulfate', 'Pregn-sulf', 'pregnenolone sulphate', '[3H]-pregnenolone sulfate', 'UNII-04Y4D91RG0', 'A8W', 'PREGS', '5-pregnen-3 beta-ol-20-one sulfate', '3beta-Hydroxy-5-pregnen-20-one monosulfate', 'Pregnenolone 3beta-sulfate', 'SCHEMBL307805', 'GTPL4290', 'GTPL6504', '3beta-sulfoxypregn-5-en-20-one', 'DTXSID60924910', '5-Pregnen-3beta-sulfate-20-one', 'HY-B1739', '20-Oxo-5-pregnen-3beta-yl sulfate', 'BDBM50503144', 'CMC_13403', 'LMST05020014', 'AKOS040735355', 'NCGC00485084-01', '20-Oxopregn-5-en-3-yl hydrogen sulfate', '3b-Hydroxy-5-pregnen-20-one monosulfate', 'Pregn-5-en-20-on-3beta-yl sulfuric acid', 'pregn-5-en-3beta-ol-20-one-3beta-sulfate', '20-oxopregn-5-en-3beta-yl hydrogen sulfate', 'CS-0013751', 'NS00074280', 'C18044', 'G12464', 'Q7239912', 'Pregn-5-en-20-one, 3-(sulfooxy)-, (3beta)- (9CI)', 'PREGN-5-EN-20-ONE, 3-(SULFOOXY)-, (3.BETA.)-', 'Pregn-5-en-20-one-3beta-yl sulfate Pregnenolone 3-sulfate', 'Pregn-5-en-20-one, 3beta-hydroxy-, hydrogen sulfate (7CI,8CI)', '(3S,8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecah', '[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid', 'Pregnenolone sulfate sodium salt', '1852-38-6', 'Pregnenolone monosulfate (sodium salt)', 'Pregnenolone monosulfate sodium salt', 'SCHEMBL1321009', 'CHEMBL1256742', 'DTXSID80635475', 'Pregnenolone monosulfate (sodium)', 'QQVJEIZJHDPTSH-UTNKIXDHSA-M', 'Pregnenolone-3-sulfate Sodium Salt', 'BAA85238', 'AKOS025142103', 'HY-110189', 'CS-0033053', 'G60899', '(3?)-3-(Sulfooxy)-pregn-5-en-20-one sodium salt', '3-Hydroxy-5-pregnen-20-one monosulfate (sodium salt)', '3b-Hydroxy-5-pregnen-20-one monosulfate sodium salt', 'sodium;[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate', 'pregnenolone sulfate', 'Pregnenolone monosulfate (sodium)', '1852-38-6']	396.197045	4.342400000000003	negative	mcedrug	pluskal_fda_drugs_5005_H5_id
RMHMFHUVIITRHF-UHFFFAOYSA-N	RMHMFHUVIITRHF	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1	pirenzepine	['pirenzepine', '28797-61-7', 'Gastrozepin', 'Pirenzepinum', 'Pirenzepina', 'Pirenzepin', '11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one', 'Pirenzepine (INN)', '11-((4-Methyl-1-piperazinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one', 'CHEMBL9967', '11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one', '5,11-Dihydro-11-((4-methyl-1-piperazinyl)acetyl)-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one', '6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 5,11-dihydro-11-((4-methyl-1-piperazinyl)acetyl)-', 'ACI-91', 'CHEBI:8247', 'DTXSID7023487', '3G0285N20N', 'NCGC00015836-08', 'Pirenzepinum [INN-Latin]', 'Pirenzepina [INN-Spanish]', 'PIRENZEPINE [INN]', 'Pirenzepine [INN:BAN]', '6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[2-(4-methyl-1-piperazinyl)acetyl]-', 'DTXCID303487', 'MLS000069702', '5,11-Dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one', '6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-', '6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[(4-methyl-1-piperazinyl)acetyl]- (8CI,9CI)', 'CAS-28797-61-7', 'SMR000058502', 'EINECS 249-228-4', 'LS-519', 'BRN 0628987', 'UNII-3G0285N20N', 'Spectrum_001378', 'Tocris-1071', 'starbld0016668', 'PIRENZEPINE [MI]', 'Prestwick0_000129', 'Prestwick1_000129', 'Prestwick2_000129', 'Prestwick3_000129', 'Spectrum2_001417', 'Spectrum3_001453', 'Spectrum4_000437', 'Spectrum5_001344', 'Lopac-P-7412', 'PIRENZEPINE [VANDF]', 'Lopac0_000962', 'SCHEMBL41705', 'BSPBio_000178', 'BSPBio_002945', 'GTPL328', 'KBioGR_000794', 'KBioSS_001858', 'PIRENZEPINE [WHO-DD]', 'DivK1c_000127', 'SPBio_001494', 'SPBio_002117', 'BPBio1_000196', 'cid_185248', 'BDBM39341', 'KBio1_000127', 'KBio2_001858', 'KBio2_004426', 'KBio2_006994', 'KBio3_002445', 'WST-057', 'NINDS_000127', 'HMS2089K21', 'HMS3742E07', 'HMS3742G13', 'BCP12188', 'Tox21_110239', 'HY-17037A', 'PDSP1_000965', 'PDSP2_000949', 'AKOS015969751', 'Tox21_110239_1', 'CCG-205042', 'DB00670', 'SDCCGSBI-0050935.P004', 'IDI1_000127', 'NCGC00015836-01', 'NCGC00015836-02', 'NCGC00015836-03', 'NCGC00015836-04', 'NCGC00015836-05', 'NCGC00015836-06', 'NCGC00015836-07', 'NCGC00015836-09', 'NCGC00015836-10', 'NCGC00015836-12', 'NCGC00015836-19', 'NCGC00024297-02', 'NCGC00024297-04', 'NCGC00024297-05', 'SBI-0050935.P003', 'CAS-29868-97-1', 'AB00053603', 'CS-0013749', 'NS00006691', 'C07508', 'D08389', 'AB00053603-08', 'AB00053603_09', 'L000485', 'Q419550', 'BRD-K89375097-300-05-4', 'BRD-K89375097-300-06-2', '11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2, 3-b][1, 4]benzodiazepin-6-one', '11-[2-(4-methylpiperazino)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;hydrochloride', '11-(2-(4-Methylpiperazin-1-yl)acetyl)-5,11-dihydro-6H-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one', '11-[(4-Methyl-1-piperazinyl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one #', '11-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;hydrochloride', '11-[2-(4-Methyl-piperazin-1-yl)-acetyl]-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one', '11-[2-(4-methylpiperazin-1-yl)-acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one', '11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;hydrochloride', '11-[2-(4-methylpiperazin-1-yl)ethanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;hydrochloride', '2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one', 'Pirenzepine (dihydrochloride)', '29868-97-1', 'pirenzepine', 'Pirenzepine (dihydrochloride)', '29868-97-1']	351.169525	0.3628600000000009	positive	mcedrug	pluskal_fda_drugs_5005_H5_id
FFHBJDQSGDNCIV-MFVUMRCOSA-N	FFHBJDQSGDNCIV	CCCCC(NC(C)=O)C(=O)NC1CC(=O)NCCCCC(C(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC1=O	CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O	Bremelanotide	['Bremelanotide', '189691-06-3', 'PT-141', 'UNII-6Y24O4F92S', '6Y24O4F92S', 'Bremelanotide [USAN:INN]', 'PT-141 FREE BASE', 'PT 141', 'DTXSID40893711', 'PT141', 'Vyleesi (TN)', '(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid', 'L-Lysine, N-acetyl-L-norleucyl-L-alpha-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, (2->7)-lactam', 'N-Acetyl-L-2-aminohexanoyl-L-alpha-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-L-lysine-(2->7)-lactam', '(3S,6S,9R,12S,15S,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamidohexanamido)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid', 'Bremelanotida', 'Bremelanotidum', 'Bremelanotide, PT-141', 'BREMELANOTIDE [MI]', 'BREMELANOTIDE [INN]', 'PT-141 (Bremelanotide)', 'Bremelanotide (USAN/INN)', 'BREMELANOTIDE [USAN]', 'BREMELANOTIDE [WHO-DD]', 'CHEMBL2070241', 'SCHEMBL13574795', 'SCHEMBL20337333', 'GTPL10408', 'CHEBI:177849', 'DTXCID701323799', '189691-06-3 (free base)', 'BDBM50389769', 'AKOS005145807', 'DB11653', 'HS-2024', 'HY-18678', 'CS-0013839', 'D06569', 'Q415353', 'Q-200747', '(1Z,3S,4Z,6S,7Z,9R,10E,12S,13Z,15S,17E,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexahydroxy-15-(((S,Z)-1-hydroxy-2-(((Z)-1-hydroxyethylidene)amino)hexylidene)amino)-1,4,7,10,13,18-hexaazacyclotricosa-1,4,7,10,13,17-hexaene-23-carboxylic acid', 'L-LYSINE, N-ACETYL-L-NORLEUCYL-L-.ALPHA.-ASPARTYL-L-HISTIDYL-D-PHENYLALANYL-L-ARGINYL-L-TRYPTOPHYL-, (2->7)-LACTAM', 'N-ACETYL-L-2-AMINOHEXANOYL-L-.ALPHA.-ASPARTYL-L-HISTIDYL-D-PHENYLALANYL-L-ARGINYL-L-TRYPTOPHYL-L-LYSINE-(2->7)-LACTAM', 'Bremelanotide (Acetate)', '1607799-13-2', 'Bremelanotide', 'Bremelanotide (Acetate)', '1607799-13-2']	1024.524284	-1.2415500000000097	both	mcedrug	pluskal_fda_drugs_5005_H5_id
BLSQLHNBWJLIBQ-OZXSUGGESA-N	BLSQLHNBWJLIBQ	CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	terconazole	['terconazole', '67915-31-5', 'Triaconazole', 'Terazol 3', 'Terazol 7', 'Fungistat', 'Gyno-Terazol', 'Tercospor', 'termayazole', 'Terconazolum', 'Terconazol', 'DTXSID2045498', 'R 42470', '1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine', 'DTXCID0025498', 'CHEBI:82980', 'R-42470', 'R42470', 'R 42,470', 'NSC-331942', '1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)-4-(propan-2-yl)piperazine', '1-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)-rel-piperazine', 'rel-(2S,4S)-Terconazole', 'TERCONAZOLE (MART.)', 'TERCONAZOLE (USP-RS)', 'R-42,470', 'terconazolo', 'Panlomyc', 'TERCONAZOLE (EP MONOGRAPH)', 'TERCONAZOLE (USP MONOGRAPH)', 'NSC331942', 'NCGC00016912-01', 'Terconazole; 1-[4-[[(2RS,4SR)-2-(2,4-Dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)piperazine', 'CAS-67915-31-5', 'Terazol 3 (TN)', '(2R,4S)-terconazole', 'Terconazole (USP/INN)', 'Prestwick3_000495', 'CHEMBL1306', 'SCHEMBL23165', 'BSPBio_000389', '1-(4-((2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-4-(1-methylethyl)piperazine', 'MLS002153844', 'BIDD:GT0705', 'BPBio1_000429', 'CHEBI:9451', 'TerconazoleVaginal Cream 0.8%', 'G01AG02', 'HMS2096D11', 'HMS2233C22', 'HMS3713D11', 'Pharmakon1600-01503847', 'HY-B1790', 'PIPERAZINE, 1-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-4-(1-METHYLETHYL)-, CIS', 'Tox21_110679', 'BDBM50375318', 'MFCD05662369', 'NSC760361', 's5033', 'AKOS016846147', 'CCG-213216', 'CS-6456', 'DB00251', 'KS-1463', 'NSC-760361', 'NCGC00179575-01', 'AS-14153', 'Piperazine,1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)-, rel-', 'SMR001233206', 'AB00513849', 'NS00009370', 'C08080', 'C76152', 'D00888', 'AB00513849_07', 'A917374', 'EN300-20600044', 'SR-01000841196', 'J-008500', 'Q7701687', 'SR-01000841196-2', 'BRD-K86204871-001-02-2', 'BRD-K86204871-001-13-9', '1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-(propan-2-yl)piperazine', '1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine', '1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-yl-piperazine', '172587-59-6', '1H-Pyrazole-3-acetamide,5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-', 'rac-1-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-4-isopropylpiperazine', 'terconazole', 'Terconazole', '67915-31-5']	531.180395	3.5649700000000024	positive	mcedrug	pluskal_fda_drugs_5005_H5_id
BWPIARFWQZKAIA-UHFFFAOYSA-N	BWPIARFWQZKAIA	CNCCCC1c2ccccc2C=Cc2ccccc21	CNCCCC1c2ccccc2C=Cc2ccccc21	protriptyline	"['protriptyline', 'Protryptyline', 'Amimetilina', '438-60-8', 'Vivactil', 'Triptil', 'Protriptilina', 'Protriptylinum', '7-(3-Methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene', 'Protriptylinum [INN-Latin]', 'Protriptilina [INN-Spanish]', 'HSDB 3391', 'PROTRYPTYLINE HYDROCHLORIDE', 'N-Methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine', 'N-Methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine', '5-(3-Methylaminopropyl)-5H-Dibenzo[a,d]cycloheptene', 'EINECS 207-119-9', 'Vivactyl', 'N-3-(5H-Dibenzo(a,d)cyclohepten-5-yl)propyl-N-methylamine', 'UNII-4NDU154T12', '3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine', 'BRN 2217411', 'CHEBI:8597', 'Protriptyline (INN)', 'N-Methyl-5H-dibenzo(a,d)cycloheptene-5-propylamine', '5-(3-Methylaminopropyl)-5H-dibenzo(a,d)cycloheptene', '5H-Dibenzo(a,d)cycloheptene-5-propanamine, N-methyl-', '4NDU154T12', 'CHEMBL668', '5H-Dibenzo(a,d)cycloheptene-5-propylamine, N-methyl-', 'DTXSID0023535', '3-(5H-Dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine', 'MK 240', '5H-Dibenzo[a,d]cycloheptene-5-propanamine, N-methyl-', 'MK-240', ""3-(11H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)-N-methylpropan-1-amine"", 'PROTRIPTYLINE [INN]', 'Protriptylinum (INN-Latin)', 'N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine', 'Protriptilina (INN-Spanish)', 'Protriptyline [INN:BAN]', 'NCGC00015851-02', 'N-methyl-5H-dibenzo(a,d)cycloheptene-5-propanamine', 'CAS-1225-55-4', '5H-Dibenzo[a,d]cycloheptene-5-propylamine, N-methyl-', 'Protriptylin', '3-(5H-dibenzo(a,d)(7)annulen-5-yl)-N-methylpropan-1-amine', '3-(5H-dibenzo(a,d)cyclohepten-5-yl)-N-methyl-1-propanamine', 'Vivactil (Salt/Mix)', 'Concordin (Salt/Mix)', 'Prestwick0_000930', 'Prestwick1_000930', 'Prestwick2_000930', 'Prestwick3_000930', 'Lopac-P-8813', 'PROTRIPTYLINE [MI]', 'N-METHYL-5H-DIBENZO', 'PROTRIPTYLINE [HSDB]', 'BIDD:PXR0157', 'Lopac0_000974', 'SCHEMBL34267', 'BSPBio_000840', 'PROTRIPTYLINE [VANDF]', 'SPBio_003019', 'PROTRIPTYLINE [WHO-DD]', 'BPBio1_000924', 'DTXCID203535', 'GTPL7285', 'HY-B0949A', 'N06AA11', '5H-Dibenzo[a, d]cycloheptene-5-propanamine, N-methyl-, hydrochloride', 'BDBM50176062', 'PDSP1_001390', 'PDSP2_001374', 'AKOS015962184', 'CCG-205054', 'DB00344', 'SDCCGSBI-0050947.P003', 'NCGC00015851-01', 'NCGC00015851-03', 'NCGC00015851-04', 'NCGC00015851-05', 'NCGC00015851-06', 'NCGC00015851-07', 'NCGC00015851-15', 'NCGC00024439-03', 'AC-15971', 'SBI-0050947.P002', 'AB00489964', 'CS-0013761', 'NS00009004', 'C07408', 'D08447', 'AB00489964_10', 'EN300-18552820', 'L000913', 'Q408432', 'BRD-K42098891-003-03-1', '3-(5H-Dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine #', '3-(11H-dibenzo[[?],[?]][7]annulen-11-yl)-N-methyl-propan-1-amine', 'methyl(3-{tricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine', 'methyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl}propyl)amine', 'Protriptyline (hydrochloride)', '1225-55-4', 'protriptyline', 'Protriptyline (hydrochloride)', '1225-55-4']"	263.1674	4.083060000000003	positive	mcedrug	pluskal_fda_drugs_5005_H5_id
ILVYCEVXHALBSC-OTBYEXOQSA-N	ILVYCEVXHALBSC	COc1c(OC)cc2c(c1)CC[N+](C)(CCCOC(=O)CCC=CCCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3C1Cc1cc(OC)c(OC)c(OC)c1)C2Cc1cc(OC)c(OC)c(OC)c1	COc1c(OC)cc2c(c1)CC[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)[C@@H]2Cc1cc(OC)c(OC)c(OC)c1	Mivacurium	"['Mivacurium', '133814-19-4', 'Mivacurium cation', 'MIVACURIUM CHLORIDE', 'Mivacron', 'BW-B109OU', 'BW B109OU', 'bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate', '106791-40-6', 'CHEBI:6958', 'DTXSID6048333', 'BWB109OU', 'BW B 1090U', '(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium', 'NCGC00167469-01', 'Mivacurium ion', 'UNII-77D66S9Q93', 'NCGC00183094-01', 'GTPL7243', 'CHEMBL1182833', 'DTXCID7028308', 'SCHEMBL10014476', 'SCHEMBL10666872', 'Tox21_112909', '77D66S9Q93', 'DB01226', 'NCGC00167469-02', 'CAS-133814-19-4', 'NS00007657', 'C07550', 'Q413877', ""Isoquinolinium, 2,2'-((1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl))bis(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl)-, (1R-(1R*(E(1'R*))))-"", 'Mivacurium (dichloride)', '106861-44-3', 'Mivacurium', 'Mivacurium (dichloride)', '106861-44-3']"	1028.559858	4.07664000000001	missing	mcedrug	pluskal_fda_drugs_5005_H6_id
PHXJVRSECIGDHY-UHFFFAOYSA-N	PHXJVRSECIGDHY	Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	PONATINIB	['PONATINIB', '943319-70-8', 'AP24534', 'Ponatinib (AP24534)', 'AP 24534', 'ponatinibum', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'AP-24534', 'UNII-4340891KFS', 'CHEBI:78543', 'HSDB 8184', '4340891KFS', 'CHEMBL1171837', 'DTXSID50241426', '943319-70-8 (free base)', '3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide', '3-(Imidazo[1,2-B]pyridazin-3-Ylethynyl)-4-Methyl-N-{4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl}benzamide', '3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide', 'Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methyl-1- piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-', '3-(2-(Imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1- yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide.', 'Ponatinib [USAN]', 'Ponatinib [USAN:INN]', '0LI', '3-(2-(IMIDAZO(1,2-B)PYRIDAZIN-3-YL)ETHYNYL)-4-METHYL-N-(4-((4-METHYLPIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)PHENYL)BENZAMIDE', '3-(2-(Imidazo[1,2-b]pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', '3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide', '3-(imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide', '3-[2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-n-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide', 'BENZAMIDE, 3-(2-IMIDAZO(1,2-B)PYRIDAZIN-3-YLETHYNYL)-4-METHYL-N-(4-((4-METHYL-1-PIPERAZINYL)METHYL)-3-(TRIFLUOROMETHYL)PHENYL)-', 'BENZAMIDE, 3-(2-IMIDAZO[1,2-B]PYRIDAZIN-3-YLETHYNYL)-4-METHYL-N-[4-[(4-METHYL-1-PIPERAZINYL)METHYL]-3-(TRIFLUOROMETHYL)PHENYL]-', 'Ponatinib, Free Base', 'AP24534,Ponatinib', 'PONATINIB [INN]', 'PONATINIB [MI]', 'Ponatinib (USAN/INN)', 'PONATINIB [VANDF]', 'PONATINIB [WHO-DD]', 'MLS006010166', 'SCHEMBL589260', 'GTPL5890', 'DTXCID50163917', 'EX-A067', 'L01XE24', 'BCPP000397', 'HMS3295I23', 'HMS3654H16', 'BCP02037', 'BDBM50322535', 'MFCD17215203', 'NSC758487', 'NSC800855', 'AKOS015995214', 'AM81261', 'BCP9000307', 'CCG-264900', 'CS-0204', 'DB08901', 'NSC-758487', 'NSC-800855', 'PB34916', 'NCGC00263152-01', 'NCGC00263152-02', 'NCGC00263152-12', 'NCGC00263152-14', '3-(2-(imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-y-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'AC-26973', 'AS-19133', 'HY-12047', 'SMR004701274', 'FT-0660376', 'NS00072196', 'S1490', 'SW218091-2', 'A24930', 'D09950', 'AB01565847_03', 'EN300-6733072', 'Q198728', 'BRD-K44227013-001-02-3', 'Z1828098700', '3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-benzamide', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam', 'Benzamide, 3-(2-Imidazo(1,2-B)Pyridazin-3-Ylethynyl)-4-Methyl-N-(4-((4-Methyl-1-Piperazinyl)Methyl)-3-(Trifluoromethyl)Phenyl)', 'Ponatinib;3-(2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'PONATINIB', 'Ponatinib', '943319-70-8']	532.219844	3.532940000000002	both	mcedrug	pluskal_fda_drugs_5005_H6_id
GKHIVNAUVKXIIY-UHFFFAOYSA-N	GKHIVNAUVKXIIY	CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1	CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1	911417-87-3	['911417-87-3', 'Belumosudil', 'SLx-2119', 'KD-025', 'KD025', '2-(3-(4-((1H-indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide', 'SLx 2119', 'UNII-834YJF89WO', 'Slx-2119 free base', 'Rock2 inhibitor kd025', 'Rezurock', 'SLx2119', '834YJF89WO', 'Belumosudil [USAN]', 'C26H24N6O2', 'KD025 (SLx-2119)', '2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide', 'SLx-2119(KD-025)', 'Acetamide, 2-(3-(4-(1H-indazol-5-ylamino)-2-quinazolinyl)phenoxy)-N-(1-methylethyl)-', 'ROCK inhibitor 2', '2-(3-(4-(1H-indazol-5-ylamino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide', '2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide', '2-[3-[4-(1H-indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)-acetamide', '2-[3-[4-[(1H-Indazol-5-yl)amino]quinazolin-2-yl]phenoxy]-N-isopropylacetamide', '2-(3-(4-(1H-indazol-5-ylamino)-2-quinazolinyl)phenoxy)-N-(1-methylethyl)-acetamide', 'KD 025', 'Kinome_2597', 'BELUMOSUDIL [INN]', 'BELUMOSUDIL [WHO-DD]', 'ROCK-II Inhibitor KD025', 'SCHEMBL878202', 'GTPL9558', 'CHEMBL2005186', 'DTXSID80238425', 'GKHIVNAUVKXIIY-UHFFFAOYSA-N', 'BDBM322155', 'BDBM435505', 'BCP15921', 'EX-A2314', 'MFCD23098791', 's7936', 'WHO 11343', 'SLx-2119; KD-025', 'US10570123, Example 232', 'AKOS027338708', 'CCG-269256', 'CS-0776', 'SB16915', 'NCGC00378903-01', 'NCGC00378903-02', 'AC-33057', 'AS-35230', 'HY-15307', 'US10183931, SLx-2119', 'A855956', 'Q27269397', 'Rho-associated Coiled-coil Kinase 2 Inhibitor KD025', '2-(3-{4-[(1H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide', '2-[3-[4-(1H-Indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)acetamide', '2-{3-[4-(2H-indazol-5-ylamino)quinazolin-2-yl]phenoxy}-N-isopropylacetamide', 'ICQ', '911417-87-3', 'Belumosudil', '911417-87-3']	452.196074	2.35961	both	mcedrug	pluskal_fda_drugs_5005_H6_id
UEQUQVLFIPOEMF-UHFFFAOYSA-N	UEQUQVLFIPOEMF	CN1CCN2c3ccccc3Cc3ccccc3C2C1	CN1CCN2c3ccccc3Cc3ccccc3C2C1	mianserin	['mianserin', 'Mianserine', '24219-97-4', 'Mianseryna [Polish]', 'Mianserina', 'Mianserinum', 'Mianseryna', 'Norval', 'Mianserine [INN-French]', 'Mianserinum [INN-Latin]', 'Mianserina [INN-Spanish]', 'Tolvon', '1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine', 'Mianserin (INN)', '2-Methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine', 'Lerivon', 'CHEBI:51137', 'CHEMBL6437', '250PJI13LM', 'DTXSID6023317', 'NCGC00015656-06', 'J16.389I', 'MIANSERIN [INN]', 'Mianserin [INN:BAN]', 'Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-', 'Dibenzo[c,f]pyrazino[1,2-a]azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-', 'DTXCID003317', '1,2,3,4,10,14b-hexahydro-2-methyldibenzo[c,f]pyrazino[1,2-a]azepine', '5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene', 'CAS-24219-97-4', 'Tolvon (TN)', '(+/-)-Mianserin', 'HSDB 7182', 'EINECS 246-088-6', 'BRN 0755346', 'UNII-250PJI13LM', 'Lantanon', 'Depnon', 'mianserin a', 'S(+)-Mianserin', '(+-)-Athymil', 'Spectrum_001810', 'PS32 -  Mianserin', 'MIANSERIN [MI]', 'MIANSERIN [HSDB]', 'Prestwick0_000099', 'Prestwick1_000099', 'Prestwick2_000099', 'Prestwick3_000099', 'Spectrum2_001203', 'Spectrum3_001836', 'Spectrum4_001260', 'Spectrum5_001772', 'MIANSERIN [VANDF]', 'Biomol-NT_000135', 'MIANSERIN [WHO-DD]', 'Lopac0_000744', 'Oprea1_703627', 'SCHEMBL18020', 'BSPBio_000058', 'BSPBio_003511', 'GTPL135', 'KBioGR_001820', 'KBioSS_002303', 'DivK1c_000844', 'SPBio_000986', 'SPBio_001997', 'BPBio1_000064', 'BPBio1_000331', 'KBio1_000844', 'KBio2_002301', 'KBio2_004869', 'KBio2_007437', 'KBio3_003016', 'NINDS_000844', 'HMS2089A04', 'HY-B0188', 'Tox21_110191', 'AC-631', 'BDBM50222218', 'PDSP1_001532', 'PDSP2_001516', 'AKOS005216268', 'Tox21_110191_1', 'CCG-204829', 'CS-2078', 'DB06148', 'SDCCGSBI-0050722.P004', 'IDI1_000844', 'NCGC00015656-04', 'NCGC00015656-05', 'NCGC00015656-08', 'NCGC00015656-09', 'NCGC00015656-10', 'NCGC00015656-12', 'NCGC00015656-23', 'NCGC00024926-03', 'NCGC00024926-04', '5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaene', 'TS-08152', 'SBI-0050722.P003', 'AM20041174', 'FT-0697022', 'NS00010650', 'D08216', 'EN300-18559884', 'L000736', 'Q416701', 'BRD-A19661776-001-01-5', 'BRD-A19661776-003-05-2', 'BRD-A19661776-003-16-9', '2-Methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine #', '1,2,3,4,10,14B-HEXAHYDRO-2-METHYLDIBENZO(C,F)-PYRAZINO(1,2-A)AZEPINE', '5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene', '5-methyl-2, 5-diazatetracyclo[13.4.0.02, 7.08, 13]nonadeca-1(19), 8, 10, 12, 15, 17-hexaene', 'Dibenzo[c,f]pyrazino[1,2-a]azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-; 1,2,3,4,10,14b-Hexahydro-2-methyldibenzo[c,f]pyrazino[1,2-a]azepine; (+/-)-Mianserin; Mianserin; Mianserine', 'Mianserin (hydrochloride)', '21535-47-7', 'mianserin', 'Mianserin (hydrochloride)', '21535-47-7']	264.162649	2.5391600000000007	positive	mcedrug	pluskal_fda_drugs_5005_H6_id
OPFTUNCRGUEPRZ-QLFBSQMISA-N	OPFTUNCRGUEPRZ	C=CC1(C)CCC(C(=C)C)CC1C(=C)C	C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C	BETA-ELEMENE	['BETA-ELEMENE', '515-13-9', '(-)-beta-Elemene', 'beta-Elemen', 'Levo-beta-elemene', '(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane', 'Elemene', '2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane', 'b-elemene', 'beta-Elemene, (-)-', 'CHEBI:62855', 'Levo-b-elemene', 'UNII-2QG8CX6LXD', '2QG8CX6LXD', '(-)-b-Elemene', '(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane', '33880-83-0', '(1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane', '(1S,2S,4R)-(-)-1-methyl-1-vinyl-2,4-diisopropenylcyclohexane', 'ELEMENE, (-)-BETA-', 'Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2S,4R)-', '(+/-)-beta-Elemene', '(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane', 'Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S-(1-alpha,2-beta,4-beta))-', '.beta.-Elemene', '1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane', 'Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2S,4R)-', 'EINECS 251-713-0', '(-)-.beta.-Elemene', 'b-Elemen', '(-)-bete-elemene', 'E- .beta.-Elemene', 'Beta elemene [WHO-DD]', 'Epitope ID:153551', 'Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-', '(1S,2S,4R)-beta-elemene', 'Levo-b-elemene(-)-b-Elemene', 'CHEMBL448502', 'CHEBI:62854', 'DTXSID40865690', 'DTXSID60881211', 'SDP-111', 'Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1alpha,2beta,4beta)-', 'OPFTUNCRGUEPRZ-QLFBSQMISA-N', '?-Elemene (10mg/ml in ethanol)', 'ELEMENE, (-)-.BETA.-', 's6957', 'AKOS028108977', '(-)-beta-Elemene, analytical standard', 'AS-82909', 'HY-107324', 'CS-0028143', 'NS00096333', 'C17094', 'E79113', 'EN300-1709739', 'Q27132237', 'rel-(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane', 'rel-(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane', '(1alpha,2beta,4beta)-1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)cyclohexane', 'β-Elemene', 'BETA-ELEMENE', 'β-Elemene', '515-13-9']	204.187801	4.747200000000005	missing	mcedrug	pluskal_fda_drugs_5005_H6_id
MUTNCGKQJGXKEM-UHFFFAOYSA-N	MUTNCGKQJGXKEM	CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2	CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2	Tamibarotene	['Tamibarotene', '94497-51-5', 'Am 80', '4-((5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl)benzoic acid', 'AM-80', 'retinobenzoic acid', 'Am80', 'Amnoid', 'Amnolake', 'Tamibaro', '4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid', 'TOS-80T', '4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid', 'INNO-507', 'TM-411', 'NSC 608000', 'NSC-608000', 'Tamibarotene(Am-80)', 'SY-1425', '4-((5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbamoyl)benzoic acid', 'CHEMBL25202', 'DTXSID5046853', 'CHEBI:32181', '08V52GZ3H9', 'OP-01', 'MFCD00866188', 'NSC608000', 'RR-110', 'Benzoic acid, 4-(((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)amino)carbonyl)-', 'NCGC00181111-01', 'DTXCID3026853', '4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)amino]carbonyl]benzoic acid', 'SMR002530320', 'CAS-94497-51-5', 'Tamibarotene [INN]', 'C22H25NO3', 'Amnoleuk', 'UNII-08V52GZ3H9', '2cbr', '4-(((5,6,7,8-TETRAHYDRO-5,5,8,8-TETRAMETHYL-2-NAPHTHALENYL)AMINO)CARBONYL)BENZOIC ACID', 'A80', 'Amnoid (TN)', 'Tetrahydrofurfurylacrylate', 'and OP-01', 'Tamibarotene (JAN/INN)', 'TAMIBAROTENE [MI]', 'TAMIBAROTENE [JAN]', 'Tamibarotene [USAN:INN]', 'TAMIBAROTENE [USAN]', 'SCHEMBL36207', 'TAMIBAROTENE [MART.]', 'MLS003899239', 'MLS004774034', 'MLS006011150', 'TAMIBAROTENE [WHO-DD]', 'GTPL2648', 'TOS-80', 'Tamibarotene, >=98% (HPLC)', 'MUTNCGKQJGXKEM-UHFFFAOYSA-N', '4-[(1,1,4,4-tetramethyltetralin-6-yl)carbamoyl]benzoic acid', 'HMS3652H04', 'HMS3743C03', 'BCP07492', 'OMS-0728', 'WHO 7349', 'Tox21_112725', 'BDBM50061625', 's4260', 'AKOS015902693', 'N-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)terephthalamic acid', 'Tox21_112725_1', 'AC-7049', 'CCG-268044', 'CS-0654', 'DB04942', 'NCGC00181111-02', '121GE003', 'AS-14083', 'HY-14652', 'NCI60_004716', 'AM20060757', 'FT-0601534', 'NS00068306', 'SW219913-1', 'Z-208', 'D01418', 'A844987', 'Q7681221', '4-(((5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)amino)carbonyl)benzoic acid', '4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)benzoic acid', '4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tet ramethyl-2-naphthalenyl)amino]carbonyl]benzoic acid', 'Terephthalic acid mono-5,5,8,8-tetramethyl- 5,6,7, 8-tetrahydro-2-naphthylamide', 'Terephthalic acid mono-5,8,8-tetramethyl- 5,6,7,8-tetrahydro-2-naphthylamide', 'Tamibarotene', 'Tamibarotene', '94497-51-5']	351.183444	4.386650000000003	both	mcedrug	pluskal_fda_drugs_5005_H6_id
PIMQWRZWLQKKBJ-SFHVURJKSA-N	PIMQWRZWLQKKBJ	CCc1c2nc(N3CCCCC3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1	CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1	Dinaciclib	['Dinaciclib', '779353-01-4', 'SCH727965', 'Dinaciclib (SCH727965)', 'SCH 727965', 'SCH-727965', '(S)-3-(((3-ethyl-5-(2-(2-hydroxyethyl)piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino)methyl)pyridine 1-oxide', 'MK-7965', '(2S)-1-[3-Ethyl-7-[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidineethanol', '2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol', '1-[3-Ethyl-7[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2(s)-piperidineethanol', 'DINACICLIB [INN]', 'Dinaciclib (USAN/INN)', 'DINACICLIB [USAN]', '4V8ECV0NBQ', 'DINACICLIB [WHO-DD]', 'MLS006011034', 'GTPL7379', 'Dinaciclib (SCH727965)?', 'CHEMBL2103840', 'SCHEMBL12048446', 'CHEBI:95060', 'BDBM50139171', 'MFCD16037702', 'NSC747135', 'NSC764036', 'NSC800091', 's2768', 'AKOS030526898', 'CCG-268610', 'CS-0541', 'DB12021', 'NSC-727135', 'NSC-747135', 'NSC-764036', 'NSC-800091', 'NCGC00346656-13', 'AC-32835', 'AS-17017', 'HY-10492', 'SMR004702827', 'PS-095760', 'SCH 727965,SCH727965, Dinaciclib', 'NS00072125', 'SW220016-1', 'D09604', 'A855880', 'EN300-23218095', 'J-501008', 'BRD-K13662825-001-02-6', 'Q15723091', '(S)-3-((3-ethyl-5-(2-(2-hydroxyethyl)piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide', '1-[3-ethyl-7-[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2S-piperidineethanol', '2-PIPERIDINEETHANOL, 1-(3-ETHYL-7-(((1-OXIDO-3-PYRIDINYL)METHYL)AMINO)PYRAZOLO(1,5- A)PYRIMIDIN-5-YL)-, (2S)-', '3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyridin-1-ium-1-olate', '3-[[[3-Ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine 1-oxide', 'SCH-727965; PS095760;(2S)-1-[3-Ethyl-7-[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidineethanol', 'Dinaciclib', 'Dinaciclib', '779353-01-4']	396.227374	1.1936499999999997	both	mcedrug	pluskal_fda_drugs_5005_H6_id
HFNKQEVNSGCOJV-HNNXBMFYSA-N	HFNKQEVNSGCOJV	N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	N#CC[C@@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	S-Ruxolitinib	['S-Ruxolitinib', '941685-37-6', 'S-Ruxolitinib (INCB018424)', 'Ruxolitinib (S enantiomer)', 'Ruxolitinib S enantiomer', '(3s)-3-cyclopentyl-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]propanenitrile', 'CHEMBL1287854', '(R)-ruxolitinib', '(3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(3S)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile (ent-Ruxolitinib)', '(S)-Ruxolitinib', '(S)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile', '1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (betaS)-', 'INCB 18424', 'ruxolitinib-(S)', 'Ruxolitinib, S-', '(3S)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile', 'WVA83G6MCW', 'SCHEMBL99225', 'DTXSID30678918', 'BCP15524', 'EX-A4005', 'BDBM50557386', 'HY-50856A', 's2902', 'AKOS005145906', 'CCG-265007', 'AC-30902', 'MS-24437', 'SW220207-1', 'F85017', '(betaS)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile', '1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (betaS)', 'S-Ruxolitinib', 'Ruxolitinib (S enantiomer)', '941685-37-6']	306.159295	2.65794	positive	mcedrug	pluskal_fda_drugs_5005_H6_id
DDUHZTYCFQRHIY-RBHXEPJQSA-N	DDUHZTYCFQRHIY	COC1=CC(=O)CC(C)C12Oc1c(C2=O)c(OC)cc(OC)c1Cl	COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(C2=O)c(OC)cc(OC)c1Cl	griseofulvin	"['griseofulvin', '126-07-8', 'Amudane', '(+)-Griseofulvin', 'Griseofulvinum', 'Grisactin', 'Grifulvin', 'Grisefuline', 'Griseofulvina', 'Grisofulvin', 'Grizeofulvin', 'Spirofulvin', 'Grisovin', 'Lamoryl', 'Likuden', 'Fulcin', 'Grysio', 'Curling factor', 'Fulvicin', 'Griseofulvine', 'Poncyl', 'Delmofulvina', 'Fulvinil', 'Fulvistatin', 'Fungivin', 'Gresfeed', 'Grifulin', 'Griscofulvin', 'Griseomix', 'Guservin', 'Murfulvin', 'Fulcine', 'Fulvina', 'Greosin', 'Biogrisin-FP', 'Neo-Fulcin', 'Fulvican grisactin', 'Griseofulvin forte', 'Griseofulvin-forte', 'Fulvicin-P/G', 'Xuanjing', 'Grisactin V', 'Fulvidex (Veterinary)', 'Griseofulvine [INN-French]', 'Griseofulvinum [INN-Latin]', 'Griseofulvina [INN-Spanish]', 'Gricin', 'Griseo', 'GRISEOFULVIN, MICROCRYSTALLINE', 'Fulvidex', 'USAF SC-2', 'Griseofulvin microsize', 'Grisetin', 'Caswell No. 471B', 'Fulvicin-U/F', 'GRISEOFULVIN, ULTRAMICROCRYSTALLINE', 'CCRIS 320', 'HSDB 1722', 'fulvicin UF', 'EINECS 204-767-4', 'UNII-32HRV3E3D5', 'MFCD00082343', 'NSC 34533', 'EPA Pesticide Chemical Code 471400', 'NSC-755822', 'BRN 0095226', '32HRV3E3D5', 'DTXSID8020674', 'Grisovin FP', 'CHEBI:27779', 'AI3-51015', 'Griseofulvin permeability diameter', 'Griseofulvin (Standard)', 'GRISEOFULVIN, ULTRAMICROSIZE', 'NSC-34533', ""Spiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (1'S-trans)-"", ""7-Chloro-4,6,2'-trimethoxy-6'-methylgris-2'-en-3,4'-dione"", 'Grisactin Ultra', 'DTXCID20674', 'Fulvicin P/G', ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione"", 'Griseofulvin [USP:INN:BAN:JAN]', '5-18-05-00150 (Beilstein Handbook Reference)', ""7-Chloro-2',4,6-trimethoxy-6'beta-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione"", ""7-Chloro-4,6-dimethoxycoumaran-3-one-2-spiro-1'-(2'-methoxy-6'-methylcyclohex-2'-en-4'-one)"", ""(1'S,6'R)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione"", ""(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione"", ""(2S-trans)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione"", ""Spiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (2S-trans)-"", 'NCGC00091120-01', 'Griseofulvin (USP:INN)', 'Griseofulvin [USP:INN]', 'GRISEOFULVIN (IARC)', 'GRISEOFULVIN [IARC]', 'Griseofulvine (INN-French)', 'Griseofulvinum (INN-Latin)', 'Epigriseofulvin', 'Griseofulvina (INN-Spanish)', 'GRISEOFULVIN (MART.)', 'GRISEOFULVIN [MART.]', ""(1'S-trans)- 7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-cyclohex-2'-ene)-3,4'-dione"", ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione"", ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione"", 'ULTRAGRIS-165', 'ULTRAGRIS-330', 'GRISEOFULVIN (USP-RS)', 'GRISEOFULVIN [USP-RS]', 'Fulvicin Bolus', 'Fulvicin-U/F (Veterinary)', 'Fulvicin Bolus (Veterinary)', 'FULVICIN P/G 165', 'FULVICIN P/G 330', 'GRISEOFULVIN (EP MONOGRAPH)', 'Griseofulvin (USP:INN:BAN:JAN)', 'GRISEOFULVIN [EP MONOGRAPH]', 'GRISEOFULVIN (USP MONOGRAPH)', 'GRISEOFULVIN [USP MONOGRAPH]', 'Griseofulvin, (+)-', ""(1'S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione"", 'GRE', 'SMR000718755', ""Spiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (1'S,6'R)-"", 'GRISEOFULVIN PERMEABILITY DIAMETER (USP-RS)', 'GRISEOFULVIN PERMEABILITY DIAMETER [USP-RS]', 'SR-05000001535', 'GRISEOFULVIN POWDER', 'Griseofulvin and Alpha-IFN', 'Griseoflulvin', 'GRISEOFULVIN, MICROSIZE', 'Griseofulvin,(S)', ""(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione"", ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro(1-benzofuran-2,1'-cyclohex(2)ene)-3,4'-dione"", 'Prestwick_247', 'Grysio (Microsize)', 'Grisactin V (TN)', 'Gris-peg (TN)', 'IDIFULVIN', 'Fulvicin U/F Powder', 'Griseofulvin,microsize', 'Fulvicin U/F Tablets', 'Spectrum_000816', 'CPD000718755', 'SpecPlus_000336', 'Griseofulvin (microsize)', 'Griseofulviin (microsize)', 'Prestwick3_000226', 'Spectrum2_000213', 'Spectrum3_000161', 'Spectrum4_000927', 'Spectrum5_000648', 'GRISEOFULVIN [MI]', 'Ultramicrosize Griseofulvin', 'GRISEOFULVIN [INN]', 'GRISEOFULVIN [JAN]', 'CHEMBL562', 'GRISEOFULVIN [HSDB]', 'Griseofulvin Oral Suspension', 'GRISEOFULVIN [VANDF]', 'SCHEMBL21988', 'Amudane, Fulvicin, Grisactin', 'BSPBio_000271', 'BSPBio_001621', 'KBioGR_001454', 'KBioSS_001296', 'SPECTRUM200046', 'MLS001304062', 'MLS002152905', 'MLS002154239', 'BIDD:GT0024', 'DivK1c_000154', 'DivK1c_006432', 'GRISEOFULVIN [WHO-DD]', 'GRISEOFULVIN [WHO-IP]', 'Fulvicin U/F Bolus Veterinary', 'Griseofulvin (JAN/USP/INN)', 'SPBio_000225', 'BPBio1_000299', 'MEGxm0_000184', 'ACon0_000953', 'ACon1_001843', 'BDBM31775', 'Fulvicin-U/F Powder and Tablets', 'HMS500H16', 'KBio1_000154', 'KBio1_001376', 'KBio2_001296', 'KBio2_003864', 'KBio2_006432', 'KBio3_001121', 'D01AA08', 'D01BA01', 'GRISEOFULVIN [GREEN BOOK]', 'NINDS_000154', 'GRISEOFULVIN [ORANGE BOOK]', 'HMS1923E09', 'HMS2091A03', 'HMS2095N13', 'HMS2235F13', 'HMS3259D05', 'HMS3712N13', 'Pharmakon1600-00200046', 'Ultramicrosize Griseofulvin Tablets', ""7-CHLORO-2',4,6-TRIMETHOXY-6'-METHYLSPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE"", ""7-CHLORO-2',4,6-TRIMETHOXY-6'.BETA.-METHYLSPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE"", 'Tox21_111087', 'Tox21_202235', 'Tox21_303005', 'CCG-38416', 'HY-17583R', 'LMPK13060001', 'NSC755822', 's4071', 'GRISEOFULVINUM [WHO-IP LATIN]', 'AKOS015896380', 'Tox21_111087_1', 'CS-3426', 'DB00400', 'NC00616', 'SDCCGMLS-0066450.P001', 'IDI1_000154', 'NCGC00091120-02', 'NCGC00091120-03', 'NCGC00091120-04', 'NCGC00091120-05', 'NCGC00091120-06', 'NCGC00091120-07', 'NCGC00091120-08', 'NCGC00091120-09', 'NCGC00091120-13', 'NCGC00256353-01', 'NCGC00259784-01', ""(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methylbenzofuran-2-spiro-1'-cyclohex-2'-ene-3,4'-dione"", 'AS-13736', 'BT164513', 'HY-17583', 'Griseofulvin 100 microg/mL in Acetonitrile', 'CS-0695022', 'G0384', 'NS00011725', 'EN300-52615', 'BIM-0051396.0001', 'C06686', 'D00209', 'AB00052005_07', 'Griseofulvin, VETRANAL(TM), analytical standard', 'Q416096', 'SR-01000837512', 'Griseofulvin, Antibiotic for Culture Media Use Only', 'Q-201178', 'SR-01000837512-2', 'SR-05000001535-1', 'SR-05000001535-3', 'SR-05000001535-4', 'BRD-K08273968-001-05-9', 'BRD-K08273968-001-09-1', 'BRD-K08273968-001-19-0', 'Z756424454', 'Griseofulvin, British Pharmacopoeia (BP) Reference Standard', 'Griseofulvin, from Penicillium griseofulvum, 97.0-102.0%', 'Griseofulvin, European Pharmacopoeia (EP) Reference Standard', ""(2S-TRANS)-7-CHLORO-2',4,6-TRIMETHOXY-6'-METHYLSPIRO"", 'Griseofulvin, United States Pharmacopeia (USP) Reference Standard', 'Griseofulvin Permeability Diameter, United States Pharmacopeia (USP) Reference Standard', 'Griseofulvin, Pharmaceutical Secondary Standard; Certified Reference Material', ""(1'S-trans)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-cyclohex-2'-ene)-3,4'-dione"", ""(2S)-trans-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzofuran-2[3H],1'-[2]cyclohexene)-3,4'-dione"", ""(2S,6'R)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro(benzo(b)furan-2(3H),1'-(cyclohex-2'-ene))-3,4'-dione"", '107912-37-8', ""7-CHLORO-2',4,6-TRIMETHOXY-6'-BETA-SPIRO(BENZOFURAN-2(3H), 1'-(2)CYCLOHEXENE-3,4'-DIONE"", ""7-Chloro-2',4,6-trimethoxy-6'-methylspiro[benzofuran-2(3H),1',- [2]cyclohexene]-3,4'-dione"", ""7-CHLORO-4,6-DIMETHOXYCOUMARAN-3-ONE-2-SPIRO-1'-(2'-MET HOXY-6'-METHYLCYCLOHEX-2'-EN-4'-ONE)"", ""7-CHLORO-4,6-DIMETHOXYCOUMARAN-3-ONE-2-SPIRO-1'-(2'-METHOXY)-6'-METHYLCYCLO-HEX-2'-EN-4'-ONE"", ""SPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE, 7 -CHLORO-2',4,6-TRIMETHOXY-6'-BETA-METHYL-"", ""SPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE, 7-CHLORO-2',4,6-TRIMETHOXY-6'BETA-METHYL-"", 'griseofulvin', 'Griseofulvin', '126-07-8']"	352.071366	1.36836	positive	mcedrug	pluskal_fda_drugs_5005_H7_id
UXZFQZANDVDGMM-UHFFFAOYSA-N	UXZFQZANDVDGMM	Oc1c(I)cc(I)c2cccnc12	Oc1c(I)cc(I)c2cccnc12	iodoquinol	['iodoquinol', '83-73-8', 'Diiodohydroxyquinoline', '5,7-diiodoquinolin-8-ol', '5,7-Diiodo-8-hydroxyquinoline', '5,7-Diiodo-8-quinolinol', 'Diiodoquin', 'Diodoquin', 'Yodoxin', 'DIIODOHYDROXYQUIN', 'Lanodoxin', 'Searlequin', 'Zoaquin', 'Ioquin', 'Quinadome', 'Sebaquin', '8-Quinolinol, 5,7-diiodo-', 'Diodohydroxyquin', 'Dijodoxichinoline', 'Enterodiamoebin', 'Diamoebin', 'Dinoleine', 'Diodoquine', 'Diodoxylin', 'Direxiode', 'Disoquin', 'Embequin', 'Enterosept', 'Floraquin', 'Fluoraquin', 'Moebiquin', 'Dyodin', 'Di-quinol', 'Stanquinate', 'Rafamebin', '5,7-Diiodo-oxine', 'Ioquin suspension', 'Dijodoxichinolinum', '8-Hydroxy-5,7-diiodoquinoline', '5,7-Diodo-8-quinolinol', 'Diodoxyquinoleine', 'Diiodoidrossichinolina', 'Panaquin', 'Diiodohidroxiquinoleina', 'Diiodohydroxyquinoleine', 'Diiodohydroxyquinolinum', 'SS 578', 'Enterodiamoebine', 'NSC 8704', 'NSC-8704', '5,7-Diiod-8-chinolinol [IUPAC]', 'Diiodohydroxyquinoline [INN]', 'MLS000069404', 'CHEBI:5950', 'DTXSID6023155', '63W7IE88K8', 'MMV002817', 'SS-578', 'NCGC00018098-04', 'SMR000059090', 'C9H5I2NO', 'Diiodohydroxyquinoline (INN)', 'Iodoquinol [USAN]', 'DTXCID003155', 'Caswell No. 354', 'Iodoquinol;5,7-Diiodo-8-hydroxyquinoline;5,7-Diiodo-8-quinolinol', 'CAS-83-73-8', 'Diiodoidrossichinolina [DCIT]', 'HSDB 3224', 'SR-01000002969', 'Diiodohydroxyquinolinum [INN-Latin]', 'Iodoquinol [USAN:USP]', 'Diiodohydroxyquinoleine [INN-French]', 'EINECS 201-497-9', '5,7-Diiod-8-chinolinol', 'Diiodohidroxiquinoleina [INN-Spanish]', 'EPA Pesticide Chemical Code 024003', 'BRN 0153639', 'Searlewuin', 'Meobiquin', 'UNII-63W7IE88K8', 'AI3-16443', '5,7-Diiodooxine', 'component of Vytone', 'Iodoquinol (USP)', 'Yodoxin (TN)', 'MFCD00006789', 'Spectrum_000943', 'IODOQUINOL [MI]', '8-Quinolinol,7-diiodo-', 'Spectrum2_001041', 'Spectrum3_000470', 'Spectrum4_000020', 'Spectrum5_000872', 'IODOQUINOL [HSDB]', '4,7-Diiodo-8-quinolinol', 'bmse000836', 'EC 201-497-9', 'cid_3728', 'SCHEMBL3460', 'IODOQUINOL [USP-RS]', 'BSPBio_002180', 'CBDivE_011080', 'KBioGR_000399', 'KBioSS_001423', 'ksc-8-193', 'CHEMBL86754', 'DivK1c_000119', 'SPECTRUM1500353', 'SPBio_000962', 'DI-IODOHYDROXY QUINOLINE', '5,7-bis(iodanyl)quinolin-8-ol', 'BDBM66035', 'HMS500F21', 'KBio1_000119', 'KBio2_001423', 'KBio2_003991', 'KBio2_006559', 'KBio3_001400', 'UXZFQZANDVDGMM-UHFFFAOYSA-', 'IODOQUINOL [USP IMPURITY]', 'NSC8704', 'NINDS_000119', 'UXZFQZANDVDGMM-UHFFFAOYSA-N', 'WLN: T66 BNJ GI II JQ', 'HMS1920H05', 'HMS2091N15', 'HMS2230G24', 'HMS3369C20', 'IODOQUINOL [USP MONOGRAPH]', 'KUC105860N', 'Pharmakon1600-01500353', 'HY-B1400', 'Tox21_110823', 'CCG-40132', 'NSC757077', 's4565', 'DIIODOHYDROXYQUINOLINE [MART.]', 'AKOS000120804', 'Tox21_110823_1', '5,7-Diiodo-8-hydroxyquinoline, 97%', 'CS-4910', 'DB09115', 'DIIODOHYDROXYQUINOLINE [WHO-DD]', 'Iodoquinol (5,7-Diiodoquinolin-8-ol)', 'NSC-757077', 'IDI1_000119', 'NCGC00018098-01', 'NCGC00018098-02', 'NCGC00018098-03', 'NCGC00018098-05', 'NCGC00018098-07', 'NCGC00018098-08', 'NCGC00021685-03', 'NCGC00021685-04', 'DS-17759', 'SBI-0051417.P003', 'AM20061527', 'D1736', 'FT-0619847', 'NS00003663', 'EN300-18288', 'C07636', 'D00581', 'F12461', 'AB00052024_12', 'AN-329/13210059', 'Q5276473', 'SR-01000002969-2', 'SR-01000002969-5', 'BRD-K75855670-001-06-8', 'Z57825347', 'F3034-0058', 'Iodoquinol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H', 'iodoquinol', 'Diiodohydroxyquinoline', '83-73-8']	396.84606	2.25877	positive	mcedrug	pluskal_fda_drugs_5005_H7_id
WOUOLAUOZXOLJQ-MBSDFSHPSA-N	WOUOLAUOZXOLJQ	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1	DELAPRIL	['DELAPRIL', '83435-66-9', 'Alindapril', 'Delapril [INN]', '2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid', 'W77UAL9THI', 'CV-3317', 'Glycine, N-(2,3-dihydro-1H-inden-2-yl)-N-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-, (S)-', 'Delaprilum [Latin]', 'Delaprilum', 'NCGC00181755-01', 'UNII-W77UAL9THI', 'Delaket (TN)', 'Delapril  (INN)', 'DELAPRIL [MI]', 'DELAPRIL [WHO-DD]', 'SCHEMBL34120', 'Alindapril, Delaprilum, Adecut', 'CHEMBL589583', 'CHEBI:135735', 'DTXSID101016742', 'AKOS016013997', 'DB13312', 'Glycine, N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)-', 'HY-121232', 'CS-0081281', 'NS00007822', 'D07781', 'Q1164067', '2-((S)-N-(2,3-dihydro-1H-inden-2-yl)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanamido)acetic acid', 'ETHYL (S)-2-(((S)-1-((CARBOXYMETHYL)-2-INDANYLCARBAMOYL)ETHYL)AMINO)-4-PHENYLBUTYRATE', 'Delapril (hydrochloride)', '83435-67-0', 'DELAPRIL', 'Delapril (hydrochloride)', '83435-67-0']	452.231122	2.445470000000001	both	mcedrug	pluskal_fda_drugs_5005_H7_id
SNPLKNRPJHDVJA-ZETCQYMHSA-N	SNPLKNRPJHDVJA	CC(C)(CO)C(O)C(=O)NCCCO	CC(C)(CO)[C@@H](O)C(=O)NCCCO	Dexpanthenol	['Dexpanthenol', 'D-Panthenol', '81-13-0', 'Pantothenol', 'D-Pantothenyl alcohol', 'Ilopan', 'Bepanthen', 'Bepanthene', 'Bepantol', 'Pantol', '(+)-Panthenol', 'Provitamin B', 'Panthoderm', 'Thenalton', 'Motilyn', 'Panadon', 'Zentinic', 'd-Pantothenol', 'Pantothenyl alcohol', 'Cozyme', 'D-P-A Injection', 'D(+)-Panthenol', 'Pantenyl', 'Synapan', 'Urupan', 'Intrapan', 'D(+)-Pantothenyl alcohol', 'D-Panthenol 50', 'Provitamin B5', 'Dexpantenol', 'Pantothenylol', 'd panthenol', '(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide', '(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide', 'Dexpanthenolum', 'Penthenol', 'Varitan', 'Alcopan-250', 'Dextro pantothenyl alcohol', 'Propanolamine, N-pantoyl-', 'N-Pantoyl-propanolamine', 'Sinecort', 'Pantothenol, D-', 'Panthenol (D)', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (2R)-', 'Panthenol, (+)-', 'N-Pantoyl-3-propanolamine', 'D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'UNII-1O6C93RI7Z', 'Panthenol (JAN)', 'Prestwick_529', 'Dexpanthenol (1.20 g/mL)', 'NSC 302962', 'Ilopan (TN)', 'CORNERGEL', 'D-(+)-Panthenol', 'DOLOBENE', '1O6C93RI7Z', 'CCRIS 3947', 'HSDB 296', 'DTXSID3022906', 'CHEBI:27373', 'PANTHENOL 50W', 'EINECS 201-327-3', 'PANTHENOL, (R)-', 'Dexpantenol [INN-Spanish]', 'ALCOPAN 250', 'D-(+)-Pantothenyl alcohol', 'Dexpanthenolum [INN-Latin]', 'BAY 81-2996', 'BRN 1724947', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (R)-', 'Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, D-(+)-', 'DTXCID402906', '2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide, (R)-', 'EC 201-327-3', '2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide, D-(+)-', '4-04-00-01652 (Beilstein Handbook Reference)', 'Dexpanthenol [USAN:USP:INN:BAN]', 'MFCD00065006', 'NSC302962', 'NSC-302962', 'component of Pantho-F', 'NCGC00142622-03', 'PANTHENOL [JAN]', 'd(+)-2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutyramide', '(R)-2,4-Dihydroxy-N-(3-hydroxy-propyl)-3,3-dimethylbutanamide', 'Dexpantenol (INN-Spanish)', 'Dexpanthenolum (INN-Latin)', 'DEXPANTHENOL (MART.)', 'DEXPANTHENOL [MART.]', 'DEXPANTHENOL (USP-RS)', 'DEXPANTHENOL [USP-RS]', '(R)-2,4-Dihydroxy-3,3-dimethylbutyric 3-hydroxypropylamide', 'DEXPANTHENOL (EP MONOGRAPH)', 'DEXPANTHENOL [EP MONOGRAPH]', '(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'Dexpanthenol (USAN:USP:INN:BAN)', 'DEXPANTHENOL (USP MONOGRAPH)', 'DEXPANTHENOL [USP MONOGRAPH]', 'pantothenylol alcohol', 'component of Zentinic', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (theta)-', '(+-)-Pantothenyl alcohol', 'DEXPANTHENOL [USAN]', 'dexpantenolo', 'Dexpanthenol;', 'Fancol DL', 'CAS-81-13-0', 'NCGC00186658-01', 'Dexpanthenol (USP)', 'BABYSONS', 'Panthenol, (+ )-', 'D-Panthenol 10 microg/mL in Acetonitrile', 'Prestwick0_000022', 'Prestwick1_000022', 'Prestwick2_000022', 'Prestwick3_000022', 'Dexpanthenol (USP/INN)', 'DEXPANTHENOL [MI]', 'compnent of ilopan-Choline', 'DEXPANTHENOL [FCC]', 'DEXPANTHENOL [INN]', 'bmse000445', 'DEXPANTHENOL [HSDB]', 'D-PANTHENOL [VANDF]', 'DEXPANTHENOL [VANDF]', 'SCHEMBL15861', 'BSPBio_000083', 'DEXPANTHENOL [WHO-DD]', 'SPBio_002004', '(R)-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'BPBio1_000093', 'CHEMBL1200979', 'SCHEMBL20553090', 'A11HA30', 'D03AX03', 'S01XA12', 'DEXPANTHENOL [ORANGE BOOK]', 'HMS1568E05', 'HMS2094E09', 'HMS2095E05', 'HMS3712E05', 'YOZUM WELL BEING HAIR COLOR', '(+)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'HY-B1391', 'D-Panthenol, >=98.0% (NT)', 'Tox21_111563', 'LMFA08020198', 's4695', 'AKOS015841507', 'AKOS015901947', 'D(+)-alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide', 'Tox21_111563_1', 'CCG-213429', 'CS-8175', 'DB09357', 'alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide, D-(+)-', 'NCGC00142622-01', 'NCGC00142622-04', 'AS-14732', 'Dexpanthenol, tested according to Ph.Eur.', 'SBI-0206936.P001', 'D-Panthenol, Vetec(TM) reagent grade, 98%', 'NS00076665', 'P0692', 'C05944', 'D00193', 'D70909', 'EN300-7414583', 'Q-201048', 'Q47495755', 'A6CF1A81-5B98-4C28-A379-EA28FA9DD210', '(R)-3-(2,4-Dihydroxy-3,3-dimethylbutyramido)-1-propanol', '2,4-Dihydroxy-N-(3-hydroxy-propyl)-3,3-dimethylbutanamide', 'Dexpanthenol, European Pharmacopoeia (EP) Reference Standard', '(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide', '(R)-()-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', '(R)-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide', '(R)-2,4-dihydroxy-3,3-dimethyl-N-(3-hydroxypropyl)-butanamide', '(R)-2,4-Dihydroxy-N-(3-hydroxy-propyl)-3,3-dimethyl-butyramide', 'D-(+)-2,4-Dihydroxy-3,3-dimethyl-N-(3-hydroxypropyl)butyramide', 'd-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl butyramide', 'D-Panthenol, >=98% (perchloric acid titration), >=98% (TLC)', 'Dexpanthenol, United States Pharmacopeia (USP) Reference Standard', '(D)-(+)-2, 4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'D(+)-.ALPHA.,.GAMMA.-DIHYDROXY-N-(3-HYDROXYPROPYL)-.BETA.,.BETA.-DIMETHYLBUTYRAMIDE', 'Dexpanthenol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Dexpanthenol', 'D-Panthenol', '81-13-0']	205.131408	-1.1355999999999995	both	mcedrug	pluskal_fda_drugs_5005_H7_id
HFNKQEVNSGCOJV-OAHLLOKOSA-N	HFNKQEVNSGCOJV	N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	Ruxolitinib	['Ruxolitinib', '941678-49-5', 'INCB018424', 'Ruxolitinib (INCB018424)', '(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile', 'INCB 018424', 'R-Ruxolitinib', 'INCB-018424', 'INC424', 'UNII-82S8X8XX8H', '82S8X8XX8H', 'CHEBI:66919', '(R)-ruxolitinib', 'INCB18424', 'INC 424', 'INC-424', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile', 'INCB-18424', 'HSDB 8259', 'DTXSID10240930', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(betaR)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile', '(3R)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile', '(3R)-3-CYCLOPENTYL-3-(4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PYRAZOL-1-YL)PROPANENITRILE', '1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-,(betaR)-', 'Ruxolitinib [INN]', 'Ruxolitinib [USAN:INN]', 'ruxolitinibum', 'INCB 18424', '(3R)-3-cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile', 'RXT', 'RUXOLITINIB [MI]', 'Ruxolitinib (USAN/INN)', 'INCB18424,Ruxolitinib', '1092939-15-5', 'RUXOLITINIB [USAN]', 'RUXOLITINIB [VANDF]', 'RUXOLITINIB [WHO-DD]', 'SCHEMBL171319', '(R)-Ruxolitinib (>90%)', 'GTPL5688', 'CHEMBL1789941', 'SCHEMBL16546708', 'DTXCID40163421', 'L01XE18', 'HFNKQEVNSGCOJV-OAHLLOKOSA-N', 'Oral JAK Inhibitor INCB18424', 'AMY24152', 'EX-A1670', 'BDBM50355501', 'MFCD12031592', 'NSC763371', 'NSC800874', 's1378', 'AKOS016842401', 'BCP9000784', 'CCG-264889', 'CS-0864', 'DB08877', 'NSC-763371', 'NSC-800874', 'NCGC00244253-01', 'NCGC00244253-02', 'NCGC00244253-11', 'NCGC00244253-12', 'AC-24280', 'AS-18619', 'HY-50856', 'A23578', 'D09959', 'AB01565782_02', 'EN300-18772174', 'Q7383611', 'BRD-K53972329-001-02-1', 'BRD-K53972329-001-03-9', '(3R)-3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H -pyrazol-1-yl)-3-cyclopentylpropanenitrile', '3-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(beta-R)-1H-pyrazole-1-propanenitrile', '3R)-3-cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)pyrazol-1-yl)propanenitrile', 'A-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(AR)-1H-pyrazole-1-propanenitrile', '(?R)-?-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile; (3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile; (?R)-?-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile; INC 424; INCB 018424; Ruxolitinib', '(3R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile;Ruxolitinib', '1H-PYRAZOLE-1-PROPANENITRILE, .BETA.-CYCLOPENTYL-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (.BETA.R)-', '1H-PYRAZOLE-1-PROPANENITRILE, beta-CYCLOPENTYL-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (betaR)-', 'Ruxolitinib (phosphate)', '1092939-17-7', 'Ruxolitinib', 'Ruxolitinib (phosphate)', '1092939-17-7']	306.159295	2.65794	positive	mcedrug	pluskal_fda_drugs_5005_H7_id
FDTZUTSGGSRHQF-UHFFFAOYSA-N	FDTZUTSGGSRHQF	O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O	O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O	Tizoxanide	['Tizoxanide', '173903-47-4', '2-hydroxy-N-(5-nitrothiazol-2-yl)benzamide', 'Desacetyl-nitazoxanide', 'Benzamide, 2-hydroxy-N-(5-nitro-2-thiazolyl)-', 'NSC-697856', '2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide', '2-Hydroxy-N-(5-nitro-2-thiazolyl)benzamide', '15KFG88UOJ', 'TIZ', 'NSC697856', 'NTZdes', 'UNII-15KFG88UOJ', 'NSC 697856', 'Tizoxanide - 98%', 'CHEMBL1545', 'SCHEMBL375440', 'DTXSID40169680', 'CHEBI:169666', 'BCP08678', 'BDBM50557729', 'MFCD07484970', 's5394', 'AKOS002765892', 'CCG-267097', 'CS-3893', 'SB34253', 'N-(5-nitro-2-thiazolyl) salicyl-amide', 'NCGC00388427-01', 'NCGC00388427-02', 'AC-35255', 'AS-10635', 'BT165461', 'HY-12687', 'NCI60_034936', 'NS00116179', 'T3862', '2-Hydroxy-N-(5-nitro-2-thiazolyl)-benzamide', '2-Hydroxy-N-(5-nitro-thiazol-2-yl)-benzamide', 'A24812', 'EN300-244574', 'N10827', 'J-010949', 'Q6587134', 'Z1741970236', '(2-Hydroxyphenyl)-N-(5-nitro-(1,3-thiazol-2-yl))carboxamide', 'NSC-697856; NSC697856; NSC697856;Desacetyl-nitazoxanide', 'Tizoxanide', 'Tizoxanide', '173903-47-4']	265.015727	0.7308599999999996	negative	mcedrug	pluskal_fda_drugs_5005_H7_id
TZKBVRDEOITLRB-UHFFFAOYSA-N	TZKBVRDEOITLRB	Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	1257628-77-5	['1257628-77-5', 'GZD824', 'olverembatinib', 'GZD-824', '3-((1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'HQP1351', '4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', 'GZD 824', 'Olverembatinib [USAN]', 'HQP-1351', 'KV1M7Q3CBP', 'CHEMBL2316582', 'D-824', 'Benzamide, 4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-', 'Olverembatinib dimesylate', 'HQP1351 DIMESYLATE', 'HQP-1351 DIMESYLATE', '4-Methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)benzamide', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', 'Benzamide, 4-methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-', '4-Methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide', 'T3X', 'HQP1351 free base', 'HQP-1351 free base', 'UNII-KV1M7Q3CBP', 'OLVEREMBATINIB [INN]', 'SCHEMBL3424528', 'OLVEREMBATINIB [WHO-DD]', 'GTPL10630', 'EX-A829', 'TZKBVRDEOITLRB-UHFFFAOYSA-N', 'BCP07502', 'BDBM50425780', 'MFCD26142930', 'WHO 11221', 'AKOS026750647', 'CS-1444', 'SB16617', 'compound 10a [PMID: 23301703]', 'NCGC00351607-06', 'AC-35436', 'AS-75170', 'HY-15666', 'SY311902', 'FT-0700150', 'C72036', 'A899056', 'J-690110', '3-[(1H-Pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide', '1257628-77-5', 'Olverembatinib', '1257628-77-5']	532.219844	3.5473300000000023	both	mcedrug	pluskal_fda_drugs_5005_H7_id
CZGUSIXMZVURDU-JZXHSEFVSA-N	CZGUSIXMZVURDU	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ANGIOTENSIN II	['ANGIOTENSIN II', '4474-91-3', 'Angiotensin II human', 'Hypertensin', 'Human angiotensin II', 'Ang II', 'Angiotensin II (human)', '5-L-Isoleucineangiotensin II', 'Angiotensin II, human', '5-Isoleucine-angiotensin II', 'Angiotensin II (mouse)', 'Giapreza', 'Asp-Arg-Val-Tyr-Ile-His-Pro-Phe', '1-8-Angiotensin I', 'Ile(5)-angiotensin II', 'Isoleucine5-angiotensin II', 'DRVYIHPF', 'CHEBI:2719', 'Delivert', 'ANG-(1-8)Octapeptide', 'isoleucine(5)-angiotensin II', 'UNII-M089EFU921', 'Ile5-angiotensin II', 'Angiotensin II, 5-L-isoleucine-', '1-L-Aspasaginyl-5-L-valyl angiotensin octapeptide', 'Angiotensin II (human type)', 'CHEMBL408403', 'LJPC-501', 'Angiotensinum II', 'L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine', 'L-Phenylalanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-', 'N-(1-(N-(N-(N-(N-(N(2)-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine', 'Hypertensin II', '(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-17-amino-5-((S)-sec-butyl)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-((diaminomethylene)amino)propyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid', 'Alanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-3-phenyl-, L-', 'Angiotensinum II (INN-Latin)', 'Angiotensina II (INN-Spanish)', 'Angiotensin II, ile(5)-', 'Angiotensin ii [INN:JAN]', 'angiotensine II', 'Angiotensin 2', 'Angiotensin-(1-8) Octapeptide', 'Delivert (TN)', 'C50H71N13O12', 'Angiotensin II heavy', 'Angiotensin II (9CI)', 'Angiotensin II (USAN)', 'ANGIOTENSINII,HUMAN', 'SCHEMBL1189', 'Angiotensin II (acetate);Ang II (acetate);DRVYIHPF (acetate)', 'GTPL2504', 'SCHEMBL9013957', 'DTXSID4036778', 'SCHEMBL20502357', 'CHEBI:48432', 'C01CX09', 'DTXSID30196288', 'CHEBI:131170', 'ty-10721', 'M089EFU921', 'Angiotensin II (human type) (JAN)', 'BDBM50228195', 'BDBM50236697', 'HB3488', 'AKOS016010178', 'DB11842', 'NCGC00167130-01', 'HY-13948', 'NS00074073', 'Asp1-Arg2-Val3-Tyr4-Ile5-His6-Pro7-Phe8', 'C02135', 'C75211', 'D02014', 'DRVY-I*-HPF [I*= I(13C6,15N)]', 'A872469', 'EN300-19742056', 'Q412999', '32044-01-2, 4474-91-3 (salt)', 'ANG-(1-8)Octapeptide, Hypertensin, 4474-91-3, Giapreza', 'Conalbumin (328-332), 1226776-54-0, RVPSL peptide', 'ProteoMass(TM) Angiotensin II MALDI-MS Standard, vial of 10 nmol', '(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-4-yl)methyl)-17-amino-5-((S)-sec-butyl)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid', '(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid', '(3S)-3-AMINO-3-{[(1S)-4-CARBAMIMIDAMIDO-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PYRROLIDIN-1-YL]-3-(1H-IMIDAZOL-4-YL)-1-OXOPROPAN-2-YL]CARBAMOYL}-2-METHYLBUTYL]CARBAMOYL}-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}-2-METHYLPROPYL]CARBAMOYL}BUTYL]CARBAMOYL}PROPANOIC ACID', 'L-phenylalanine, L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-', 'Angiotensin II human TFA', 'Angiotensin II human (TFA)', 'CHEMBL4303682', 'HY-13948B', 'PD164754', 'CS-0145435', 'Angiotensin II TFA;Ang II TFA;DRVYIHPF TFA', 'G18551', '2761969-44-0', 'ANGIOTENSIN II', 'Angiotensin II human (TFA)', None]	1045.534515	-1.9412400000000165	both	mcedrug	pluskal_fda_drugs_5005_H7_id
RONZAEMNMFQXRA-UHFFFAOYSA-N	RONZAEMNMFQXRA	CN1CCN2c3c(cccn3)Cc3ccccc3C2C1	CN1CCN2c3c(cccn3)Cc3ccccc3C2C1	mirtazapine	['mirtazapine', '85650-52-8', 'Remeron', '61337-67-5', '6-Azamianserin', 'Zispin', 'Mepirzepine', 'Remergil', 'Promyrtil', 'Remergon', 'Norset', 'Rexer', 'Avanza', 'Remeron SolTab', 'Mepirzapin', 'Mirtazepine', 'Mirtazipine', 'Mirtazapina', 'ORG 3770', 'Mirtazapinum', 'Mirtazapinum [INN-Latin]', 'Mirtazapina [INN-Spanish]', 'Mirataz', 'Mirtazapin', 'Smilon', 'Org-3770', '2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine', 'Mirtazapine anhydrous', 'Mepirzapine', '2-methyl-1,2,3,4,10,14b-hexahydrobenzo[c]pyrazino[1,2-a]pyrido[3,2-f]azepine', 'EINECS 288-060-6', 'Org3770', 'CHEBI:6950', 'DTXSID0023325', 'UNII-A051Q2099Q', '1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine', '1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepine', 'CHEMBL654', 'A051Q2099Q', '(1)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine', 'Mirtazapine (Remeron, Avanza)', 'Pyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-', 'DTXCID503325', 'MIRTAZAPINE, (+/-)-', 'Mirtazapine [USAN:USP:INN:BAN]', 'MFCD00865427', '(S)-Org3770;(S)-6-Azamianserin', 'NCGC00025346-02', 'Mirtazapinum (INN-Latin)', 'Mirtazapina (INN-Spanish)', 'Pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-', 'MIRTAZAPINE (USP-RS)', 'MIRTAZAPINE [USP-RS]', 'Azamianserin', 'Mirtazapine [USAN:BAN:INN]', 'MIRTAZAPINE (EP MONOGRAPH)', 'MIRTAZAPINE [EP MONOGRAPH]', 'MIRTAZAPINE (USP MONOGRAPH)', 'MIRTAZAPINE [USP MONOGRAPH]', 'Mirtazapine (USAN:USP:INN:BAN)', '6 Azamianserin', '2-methyl-1,2,3,4,9,13b-hexahydro-2,4a,5-triaza-tribenzo[a,c,e]cycloheptene', '5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene', 'SMR000466347', 'Remeron (TN)', 'SR-01000597530', 'Remeronsoltab', '(R)-Org3770;(R)-6-Azamianserin', '1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c](2)benzazepine', '1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c]benzazepine', '2-methyl-1,2,3,4,10,14b-hexahydropyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine', 'Mirtazapine- Bio-X', 'Reflex (TN)', 'Mianserin, 6-Aza-', 'ME-2040', 'MIRTAZAPINE [MI]', 'MIRTAZAPINE [INN]', 'MIRTAZAPINE [JAN]', 'MIRTAZAPINE [USAN]', 'MIRTAZAPINE [VANDF]', 'SCHEMBL35408', 'MIRTAZAPINE [WHO-DD]', 'MLS000759460', 'MLS001076676', 'MLS001424294', 'MLS006011449', 'Mirtazapine (JAN/USP/INN)', 'GTPL7241', 'MIRTAZAPINE [GREEN BOOK]', 'Mirtazapine, >=98% (HPLC)', 'Mirtazapine, 1mg/ml in Methanol', 'MIRTAZAPINE [ORANGE BOOK]', 'N06AX11', 'HMS2052H03', 'HMS2233K03', 'HMS3268F21', 'HMS3370B05', 'HMS3374J01', 'HMS3394H03', 'HMS3413C11', 'HMS3657M13', 'HMS3677C11', 'HMS3713P13', 'HMS3884O18', 'PS11 - Mirtazapine/Normirtazapine', 'BCP14560', 'BCP22244', 'HY-B0352', 'Mirtazapine 1.0 mg/ml in Methanol', 'Tox21_110965', 'BDBM50115644', 'PDSP1_001529', 'PDSP2_001513', 's2016', 'AKOS005530681', 'BCP9000930', 'CCG-101154', 'CCG-220556', 'DB00370', 'KS-1086', 'NC00404', '(14bR)-2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine', 'NCGC00025346-01', 'NCGC00025346-08', '5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8(13),9,11,15,17-hexaene', 'AC-15480', 'BM164672', 'CAS-61337-67-5', 'FT-0601544', 'FT-0628951', 'FT-0672414', 'M2151', 'NS00009441', 'SW197784-4', 'EN300-49851', 'C07570', 'D00563', 'AB00698265_08', 'A914630', 'L001294', 'Q421930', 'SR-01000597530-1', 'SR-01000597530-4', 'BRD-A64977602-001-01-9', 'BRD-A64977602-001-04-3', 'Z905065772', 'Mirtazapine, European Pharmacopoeia (EP) Reference Standard', 'Mirtazapine, United States Pharmacopeia (USP) Reference Standard', '(+/-)-12-Methyl-1,2,3,4,9,13b-hexahydro-2,4a,5-triaza-tribenzo[a,c,e]cycloheptene', '(14bRS)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine', '2-Methyl-1,2,3,4,10,14b-hexahydrobenzo-[c]pyrazino[1,2-a]pyrido[3,2-f]azepine', 'Mirtazapine for system suitability, European Pharmacopoeia (EP) Reference Standard', '5-methyl-2,5,19-triazatetracyclo[13.4.0.0?,?.0?,??]nonadeca-1(15),8,10,12,16,18-hexaene', '5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene', 'Pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (.+/-.)-', 'mirtazapine', 'Mirtazapine', '85650-52-8']	265.157898	1.93416	positive	mcedrug	pluskal_fda_drugs_5005_H8_id
JQBKWZPHJOEQAO-DVPVEWDBSA-N	JQBKWZPHJOEQAO	Cc1c(COC(=O)C2=C(C3CCCO3)SC3C(C(C)O)C(=O)N23)oc(=O)o1	Cc1c(COC(=O)C2=C([C@H]3CCCO3)S[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)oc(=O)o1	Faropenem daloxate	['Faropenem daloxate', '141702-36-5', 'Faropenem medoxomil', 'Faropenem medoxil', 'SUN-A0026', 'Fropenem daloxate', 'Faropenem medoxomil [USAN]', 'BAY-56-6854', 'a-0026', '5OK523O4FU', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'A0026', 'SUN-208', 'Faropenem medoxomil (USAN)', '4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, (5R,6S)-', 'Orapem', 'UNII-5OK523O4FU', 'faropenem-medoxomil', 'BAY 566854', 'BAY 56-6854', 'A 0026', 'SCHEMBL2334640', 'SUN208', 'FAROPENEM DALOXATE [MI]', 'CHEMBL1257070', 'SUN A0026', 'SUN 208', 'CHEBI:134710', 'BAY566854', 'AKOS030526093', 'BAY-566854', 'BAY56-6854', 'CS-0390', 'DB05659', 'HY-10004', 'MS-26703', 'NS00069240', 'D08919', 'F83978', 'A911194', 'Q27095691', '(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-7-oxo-3-((2R)-tetrahydrofuran-2-yl)-4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylate', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-((R)-1-hydroxyethyl)-7-oxo-3-((R)-tetrahydrofuran-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '(5-METHYL-2-OXO-1,3-DIOXOREN-4-YL)METHYL(5R,6S)-6-((R)-1-HYDROXYETHYL)-7-OXO-3-((R)-2-TETRAHYDROFURYL)-4-THIA-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLATE', '4-Thia-1-azabicyclo(.32.0)hept-2-ene-2-carboxylic acid, 6-((1R)-1-hydroxyethyl)-7-oxo-3-((2R)-tetrahydro-2-furanyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, (5R,6S)-', '4-THIA-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 6-((1R)-1-HYDROXYETHYL)-7-OXO-3-((2R)-TETRAHYDRO-2-FURANYL)-, (5-METHYL-2-OXO-1,3-DIOXOL-4-YL)METHYL ESTER, (5R,6S)', '4-Thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(tetrahydro-2-furanyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, (5R-(3(R*),5alpha,6alpha(R*)))-', '4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester', 'Faropenem daloxate', 'Faropenem daloxate', '141702-36-5']	397.083138	1.67759	both	mcedrug	pluskal_fda_drugs_5005_H8_id
SYLKGLMBLAAGSC-QLVMHMETSA-O	SYLKGLMBLAAGSC	NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1	NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1	SPBio_002628	['SPBio_002628', 'Prestwick0_000814', 'Prestwick1_000814', 'Prestwick2_000814', 'Prestwick3_000814', 'Lopac0_000259', 'BSPBio_000707', 'BPBio1_000779', 'SCHEMBL9912822', 'PD063110', 'cefsulodin', 'Cefsulodine', 'Cefsulodinum', 'Cefsulodino', '62587-73-9', 'CHEBI:3507', '(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'OV42LHE42B', 'J01DD03', 'Cefsulodin (INN)', 'CEFSULODIN [INN]', '(6R,7R)-3-[(4-carbamoylpyridinium-1-yl)methyl]-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '7beta-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-3-(4-carbamoylpyridinium-1-yl)methyl-3,4-didehydrocepham-4-carboxylate', 'Cefsulodin [INN:BAN]', 'Cefsulodine [INN-French]', 'Cefsulodinum [INN-Latin]', 'UNII-OV42LHE42B', 'Cefsulodino [INN-Spanish]', 'Cefonomil', 'CGP7174/E', 'CEFSULODIN [MI]', 'CEFSULODIN [JAN]', 'Epitope ID:120379', 'CEFSULODIN [WHO-DD]', 'SCHEMBL65525', 'CHEMBL3351077', 'DTXSID6022769', 'GTPL10783', 'CGP-7174-E', 'DB13499', '(6R,7R)-3-((4-carbamoylpyridinio)methyl)-8-oxo-7-((R)-2-phenyl-2-sulfoacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carboxylat', '4-Carbamoyl-1-(((6R,7R)-2-carboxy-8-oxo-7-((2R)-2-phenyl-2-sulfoacetaido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)pyridinium hydroxide, inner salt', 'D07653', '4-CARBAMOYL-1-(((6R,7R)-2-CARBOXY-8-OXO-7-((2R)-2-PHENYL-2-SULFOACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYLPYRIDINIUM HYDROXIDE, INNER SALT', 'Pyridinium, 4-(aminocarbonyl)-1-((2-carboxy-8-oxo-7-((phenylsulfoacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt, (6R-(6alpha,7beta(R*)))-', 'Cefsulodin (sodium)', '52152-93-9', 'SPBio_002628', 'Cefsulodin (sodium)', '52152-93-9']	533.079532	-0.6687199999999971	positive	mcedrug	pluskal_fda_drugs_5005_H8_id
ICFJFFQQTFMIBG-UHFFFAOYSA-N	ICFJFFQQTFMIBG	NC(N)=NC(N)=NCCc1ccccc1	NC(N)=NC(N)=NCCc1ccccc1	PHENFORMIN	"['PHENFORMIN', '114-86-3', 'N-Phenethylbiguanide', 'Fenformin', 'Phenformine', 'Phenethyldiguanide', 'Fenformina', 'Pedg', 'Phenylethylbiguanide', 'Cronoformin', 'Fenfoduron', 'Fenormin', 'Glukopostin', 'Phenformix', 'Debeone', 'Diabis', 'Dibiraf', 'Dibotin', 'Glyphen', 'Retardo', 'Db-retard', 'Imidodicarbonimidic diamide, N-(2-phenylethyl)-', 'beta-PEBG', 'DB Comb', '1-Phenethylbiguanide', 'beta-Phenethylbiguanide', 'Phenforminum', 'Normoglucina', 'Fenformina [INN-Spanish]', 'Phenformine [INN-French]', 'Phenforminum [INN-Latin]', 'N-(2-Phenylethyl)imidodicarbonimidic diamide', 'Biguanide, 1-phenethyl-', 'beta-Phenethybiguanide', 'W 32', 'NCI-C01741', 'CHEBI:8064', 'Phenoformine hydrochloride', 'Feguanide', 'Lentobetic', 'Azucaps', 'Debinyl', 'Insoral', 'Dibein', '1-(diaminomethylidene)-2-(2-phenylethyl)guanidine', '1-carbamimidamido-N-(2-phenylethyl)methanimidamide', 'D Bretard', 'N-Phenethylbiguanide hydrochloride', 'CHEMBL170988', 'DD5K7529CE', '2-(N-phenethylcarbamimidoyl)guanidine', 'MFCD00242966', '114-86-3 (FREE BASE)', 'Phenformine HCl', 'Phenformin [INN:BAN]', 'Phenformin (BAN)', 'CCRIS 500', ""N'-beta-Phenethylformamidinylliminourea"", 'HSDB 3154', ""N'-beta-Fenetilformamidiniliminourea"", 'NCGC00016543-01', 'CAS-834-28-6', ""N'-beta-Fenetilformamidiniliminourea [Italian]"", 'EINECS 204-057-4', 'BRN 1977317', 'UNII-DD5K7529CE', 'Dipar (Salt/Mix)', '.beta.-PEBG', 'Meltrol (Salt/Mix)', 'PHENFORMIN [MI]', 'PHENFORMIN [INN]', '.beta.-Phenethylbiguanide', 'Prestwick0_000179', 'Prestwick1_000179', 'Prestwick2_000179', 'Prestwick3_000179', 'PHENFORMIN [HSDB]', 'PHENFORMIN [VANDF]', 'SCHEMBL8424', 'PHENFORMIN [WHO-DD]', 'BSPBio_000077', 'KBioGR_002392', 'KBioSS_002397', '4-12-00-02472 (Beilstein Handbook Reference)', 'MLS006011899', 'SPBio_001998', 'BPBio1_000085', 'DTXSID1023449', 'SCHEMBL10325620', 'SCHEMBL17300524', 'KBio2_002392', 'KBio2_004960', 'KBio2_007528', 'KBio3_002871', 'cMAP_000038', 'HMS3604G03', 'AC3005', 'BDBM50237608', 'BDBM50240908', 'NSC756501', '1-carbamimidoyl-3-phenethyl-guanidine', 'AKOS005567415', ""N'-.beta.-Fenetilformamidiniliminourea"", 'DB00914', 'NSC-756501', 'NCGC00016543-02', 'NCGC00016543-03', 'NCGC00016543-04', 'NCGC00016543-05', 'NCGC00016543-08', 'CS-11859', 'HY-16397', ""N'-.beta.-Phenethylformamidinylliminourea"", 'SMR004703510', 'SY031759', 'N-(2-Phenylethyl)dicarbonimidic diamide #', 'SBI-0206879.P001', 'CS-0006321', 'NS00001680', 'C07673', 'D08351', 'EN300-7418232', 'Q753100', ""N''''-{amino[(2-phenylethyl)imino]methyl}guanidine"", 'BRD-K11399644-003-03-0', 'N-(2-phenylethyl)imidodicarbonimidic diamide(Phenformin)', ""N''''-[(E)-amino(imino)methyl]-N-(2-phenylethyl)guanidine"", 'N-amino(imino)methyl-N-phenethyliminomethanediamine(Phenformin)', '8CV', 'PHENFORMIN HYDROCHLORIDE', '834-28-6', 'Phenformin HCl', 'Phenethylbiguanide hydrochloride', 'Meltrol', 'Dipar', 'Phenformin.HCl', 'Meltrol-50', '1-Phenethylbiguanide hydrochloride', 'Phenformin (hydrochloride)', 'USAF VI-6', 'Imidodicarbonimidic diamide, N-(2-phenylethyl)-, monohydrochloride', 'Debei', 'Phenethylbiguanide', 'Biguanide, 1-phenethyl-, hydrochloride', '1-(2-Phenylethyl)biguanide hydrochloride', 'NSC-23100', 'MLS000028506', 'N-(2-phenylethyl)imidodicarbonimidic diamide hydrochloride', 'DTXSID0021121', '1-Carbamimidamido-N-(2-phenylethyl)methanimidamide hydrochloride', '91XC93EU03', '1-phenethyl-biguanidmonohydrochloride', '834-28-6 (HCl)', 'NCGC00091940-01', 'SMR000058276', '1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride', 'DTXCID301121', 'DBI-TD', 'Phenformin, hydrochloride', 'Phenformin HCl No. 9113', 'Phenethylbiguanide hydrochloride (VAN)', 'CCRIS 4857', 'Phenformini Hydrochloride', 'EINECS 212-637-3', 'NSC 23100', '1beta-Phenylethylbiguanide hydrochloride', '1-Fenetilbiguanide cloridrato [Italian]', ""N'-beta-Phenethylbiguanide hydrochloride"", '1-Fenetilbiguanide cloridrato', 'N-Phenethylbiguanide hydrochloride (VAN)', ""N'-beta-Phenylethylbiguanide-hydrochloride"", 'N-beta-Phenylethyl biguanide hydrochloride', 'Biguanide, 1-phenethyl-, monohydrochloride', 'UNII-91XC93EU03', 'AI3-51271', 'Phenformin hydrochloride [USP]', 'SR-05000001790', '1-Phenylaethylbiguanid hydrochlorid [German]', 'N(sup 1)-beta-Phenethylbiguanide hydrochloride', '1-Phenylaethylbiguanid hydrochlorid', 'Prestwick_615', 'DBI monohydrochloride', 'Debei (TN)', 'Opera_ID_374', 'MLS001148130', 'MLS002154228', 'SCHEMBL210008', 'WLN: MUYZMYUM&M2R &GH', 'CHEMBL1528839', '1-(diaminomethylene)-2-(2-phenylethyl)guanidine hydrochloride', 'HMS1568D19', 'Pharmakon1600-01505983', 'BCP21997', 'NSC23100', 'Tox21_110484', 'Tox21_111185', 'Tox21_202197', 'Tox21_303004', 'HY-16397A', 'MFCD00035039', 'NSC751918', 'NSC759903', 'PHENFORMIN HYDROCHLORIDE [MI]', 's2542', 'AKOS015895377', 'Tox21_111185_1', 'AC-5631', 'CCG-213589', 'CCG-230656', 'CS-1850', 'NSC-751918', 'NSC-759903', '.alpha.-Phenethylbiguanide hydrochloride', '1-ss--Phenylethylbiguanide hydrochloride', 'PHENFORMIN HYDROCHLORIDE [MART.]', 'NCGC00016543-07', 'NCGC00164394-01', 'NCGC00180985-01', 'NCGC00256332-01', 'NCGC00259746-01', 'PHENFORMIN HYDROCHLORIDE [WHO-DD]', '1.beta.-Phenylethylbiguanide hydrochloride', 'AS-10997', ""N'-.beta.-Phenethylbiguanide hydrochloride"", ""N'-.beta.-Phenylethylbiguanide-hydrochloride"", 'NS00079869', 'Phenformin hydrochloride, analytical standard', 'SW196782-3', 'D08352', 'D95109', '2-(N-phenethylcarbamimidoyl)guanidine hydrochloride', 'SR-05000001790-2', 'W-104144', 'Q27271434', 'N-(2-Phenylethyl)imidodicarbonimidic diamide monohydrochloride', '1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydron;chloride', ""N-(diaminomethylidene)-N''-(2-phenylethyl)guanidine hydrochloride"", 'Imidodicarbonimidic diamide, N-(2-phenylethyl)-, hydrochloride (1:1)', 'Phenformin Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '3493-37-6', 'PHENFORMIN', 'Phenformin (hydrochloride)', '834-28-6']"	205.132745	-0.2375099999999992	positive	mcedrug	pluskal_fda_drugs_5005_H8_id
XGWIJUOSCAQSSV-XHDPSFHLSA-N	XGWIJUOSCAQSSV	CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1	C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1	Hexythiazox	['Hexythiazox', '78587-05-0', 'Savey', 'Acariflor', 'Nissorun', 'Cesar', '(S,S)-hexythiazox', '(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide', '3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, (4R,5R)-rel-', '9A1P1MCC1L', 'DTXSID7024299', 'CHEBI:39328', '3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, trans-', 'rel-(4R,5R)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide', 'Acarflor', 'Calibre', 'Matacar', 'Ordoval', 'Trevi', 'Hexythiazox 100 microg/mL in Acetonitrile', 'Zeldox (acaricide)', 'Hexythiazox [BSI:ISO]', 'NA 73', 'DPX Y5893-9', 'UNII-9A1P1MCC1L', 'HSDB 6671', 'HEXYTHIAZOX [MI]', 'HEXYTHIAZOX [ISO]', 'HEXYTHIAZOX [HSDB]', '(4RS,5RS)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide', 'SCHEMBL53694', '(+/-)-HEXYTHIAZOX', 'Hexythiazox, analytical standard', 'CHEMBL1904578', 'HEXYTHIAZOX, (+/-)-', 'DTXCID10196605', 'NA-73', 'DPX-Y5893-9', 'Tox21_301050', 'AKOS025311562', '(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-thiazolidine-3-carboxamide', 'Hexythiazox 1000 microg/mL in Acetone', 'NCGC00164261-01', 'NCGC00164261-02', 'NCGC00164261-03', 'NCGC00254952-01', 'CAS-78587-05-0', 'NS00000151', 'C18467', 'Hexythiazox, PESTANAL(R), analytical standard', 'A839452', 'Q2718012', 'trans-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxothiazolidine-3-carboxamide)', 'Pesticide5_Hexythiazox_C17H21ClN2O2S_(4S,5S)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide', 'Hexythiazox', 'Hexythiazox', '78587-05-0']	352.101227	4.925990000000004	missing	mcedrug	pluskal_fda_drugs_5005_H8_id
VMZMNAABQBOLAK-DBILLSOUSA-N	VMZMNAABQBOLAK	NCCCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)NC(=O)C2CC(OC(=O)NCCN)CN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC1=O	NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O	Pasireotide	['Pasireotide', '396091-73-9', 'SOM 230', 'SOM-230', 'SOM230', 'Pasireotide free base', 'pasireotida', 'pasireotidum', 'Signifor LAR', 'CHEBI:72312', 'Pasireotide [USAN:INN]', 'UNII-98H1T17066', '98H1T17066', 'Cyclo((4R)-4-(2-aminoethylcarbamoyloxy)-L-prolyl-L-phenylglycyl-D-tryptophyl-L-lysyl-4-O-benzyl-L-tyrosyl-L-phenylalanyl-)', 'CHEMBL3349607', 'SOM 320', '396091-73-9 (free base)', 'cyclo((4R)-4-(2-aminoethylcarbamoyloxy)-L-prolyl-L-phenylglycyl-D-tryptophyl-L-lysyl-4-O-benzyl-L-tyrosyl-L- phenylalanyl-)', 'PASIREOTIDE (MART.)', 'PASIREOTIDE [MART.]', '(3S,6R,9S,12S,15S,19R,20aS)-6-((1H-indol-3-yl)methyl)-9-(4-aminobutyl)-15-benzyl-12-(4-(benzyloxy)benzyl)-1,4,7,10,13,16-hexaoxo-3-phenylicosahydropyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecin-19-yl (2-aminoethyl)carbamate', '[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate', 'cyclo[(2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-aminoethyl)carbamoyl]oxy}-L-prolyl]', 'Pasireotide [INN]', 'PASIREOTIDE [USAN]', 'cyclo((2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-(((2-aminoethyl)carbamoyl)oxy)-L-prolyl)', 'PASIREOTIDE [MI]', 'PASIREOTIDE [VANDF]', 'PASIREOTIDE [WHO-DD]', 'GTPL2018', 'SCHEMBL12462108', 'H01CB05', 'BDBM50474236', 'AKOS030526804', 'DB06663', 'NCGC00378682-03', 'HY-16381', 'EN300-23849528', 'Q3896970', '(3S,6R,9S,12S,15S,19R,20aS)-9-(4-aminobutyl)-15-benzyl-12-{[4-(benzyloxy)phenyl]methyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16-hexaoxo-3-phenyl-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-19-yl N-(2-aminoethyl)carbamate', '[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[[4-(phenylmethoxy)phenyl]methyl]-3-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate', 'Pasireotide acetate', '396091-76-2', 'Pasireotide (acetate)', 'Pasireotide acetate salt [MI]', 'UNII-662X0VFR9L', '662X0VFR9L', 'Cyclo((2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-(phenylmethyl)-L-tyrosyl-L-phenylalanyl-(4R)-4-((((2-aminoethyl)amino)carbonyl)oxy)-L-prolyl), monoacetate', 'SOM230 (acetate)', 'HY-16381A', 'MFCD08067735', 'AKOS040764247', 'MS-31971', 'CS-0082819', 'G17186', 'Q27263939', 'acetic acid;[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate', 'Pasireotide', 'Pasireotide (acetate)', '396091-76-2']	1046.501424	2.204120000000012	both	mcedrug	pluskal_fda_drugs_5005_H8_id
TXEIIPDJKFWEEC-UHFFFAOYSA-N	TXEIIPDJKFWEEC	O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2	O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2	TAFAMIDIS	"['TAFAMIDIS', '594839-88-0', 'Vyndamax', 'FX-1006', '2-(3,5-Dichlorophenyl)-1,3-Benzoxazole-6-Carboxylic Acid', '2-(3,5-Dichlorophenyl)-6-benzoxazole carboxylic acid', 'tafamidisum', '8FG9H9D31J', 'CHEBI:78538', '2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carboxylic acid', 'C14H7Cl2NO3', 'UNII-8FG9H9D31J', '2-(3,5-dichlorophenyl)benzoxazole-6-carboxylic acid', 'FX1006', 'FX-1005', 'PF-06291826(Tafamidis)', 'DTXSID00208185', '594839-88-0 (free acid)', 'MFCD16621109', '6-Benzoxazolecarboxylic acid, 2-(3,5-dichlorophenyl)-', 'TAFAMIDIS (MART.)', 'TAFAMIDIS [MART.]', 'Tafamidis [USAN]', 'Tafamidis [USAN:INN]', '4his', 'tafamidis-meglumine', 'Vyndamax (TN)', '3MI', 'TAFAMIDIS [INN]', 'TAFAMIDIS [JAN]', 'TAFAMIDIS [MI]', 'TAFAMIDIS [WHO-DD]', 'Tafamidis (JAN/USAN/INN)', 'SCHEMBL442508', 'GTPL8378', 'TAFAMIDIS [ORANGE BOOK]', 'CHEMBL2103837', 'DTXCID20130676', 'N07XX08', 'HMS3741E09', 'BCP29089', 'EX-A3575', 'BDBM50197883', 's6465', 'AKOS017550076', 'DB11644', 'VS-0125', 'NCGC00390731-01', '137464-18-7', 'HY-14852', 'SY217402', 'NS00072572', 'C75776', 'D09673', 'EN300-307185', 'A869196', 'Q519447', 'Z1443584665', 'Discontinued until Pfizer approves it for our agreement""""', '2-(3,5-Dichlorophenyl)-1,3-benzoxazole-6-carboxylic  acid', 'TAFAMIDIS', 'Tafamidis', '594839-88-0']"	306.980298	3.636650000000001	negative	mcedrug	pluskal_fda_drugs_5005_H8_id
FAEKWTJYAYMJKF-QHCPKHFHSA-N	FAEKWTJYAYMJKF	CCOc1c(C(=O)O)ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)c1	CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1	Repaglinide	['Repaglinide', '135062-02-1', 'Prandin', 'NovoNorm', 'GlucoNorm', 'AG-EE 623 ZW', 'AG-EE 388 ZW', 'Repaglinidum', 'Repaglinida', 'Repaglinidum [INN-Latin]', 'Repaglinida [INN-Spanish]', 'AGEE-623ZW', '(S)-2-Ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoic acid', 'Surepost', 'Reglin', 'C27H36N2O4', 'AG-EE 623ZW', 'AG-EE-623ZW', 'NSC-759893', 'UNII-668Z8C33LU', 'AG-EE-623-ZW', 'DTXSID3023552', 'A10BX02', '668Z8C33LU', '(S)-(+)-2-Ethoxy-4-[N-[1-(2-piperidinophenyl)-3-methyl-1-butyl]aminocarbonylmethyl]benzoic acid', '2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid', 'CHEMBL1272', '(+)-2-Ethoxy-alpha-(((S)-alpha-isobutyl-o-piperidinobenzyl)carbamoyl)-p-toluic acid', '(S)-2-ethoxy-4-(2-(3-methyl-1-(2-(piperidin-1-yl)phenyl)butylamino)-2-oxoethyl)benzoic acid', 'CHEBI:8805', 'DTXCID603552', '(-)-Repaglinide', 'Repaglinide [USAN:USP:INN:BAN]', 'MFCD00906179', '2-ethoxy-4-({[(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]carbamoyl}methyl)benzoic acid', 'NSC 759893', 'NCGC00016978-01', 'Repaglinide [USAN]', 'repa-glinide', 'CAS-135062-02-1', 'Repaglinidum (INN-Latin)', 'Repaglinida (INN-Spanish)', 'REPAGLINIDE (MART.)', 'REPAGLINIDE [MART.]', 'REPAGLINIDE (USP-RS)', 'REPAGLINIDE [USP-RS]', 'Benzoic acid, 2-ethoxy-4-(2-((3-methyl-1-(2-(1-piperidinyl)phenyl)butyl)amino)-2-oxoethyl)-, (S)-', 'Actulin', 'REPAGLINIDE (EP MONOGRAPH)', 'REPAGLINIDE [EP MONOGRAPH]', 'REPAGLINIDE (USP MONOGRAPH)', 'REPAGLINIDE [USP MONOGRAPH]', 'Repaglinide (USAN:USP:INN:BAN)', '(+)-repaglinide', '(S)-2-ETHOXY-4-(2-(METHYL-1-(2-(1-PIPERIDINYL)PHENYL)BUTYLAMINO)-2-OXOETHYL)-BENZOIC ACID', '2-ethoxy-4-(2-{[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino}-2-oxoethyl)benzoic acid', 'SMR000466305', 'Prandin (TN)', 'Repaglinide (JAN/USP/INN)', 'AG-EE-623 ZW', 'AG-EE-388', 'Repaglinide,(S)', 'SMP-508', 'Surepost (TN)', '(S)-2-Ethoxy-4-[2-[[3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]amino]-2-oxoethyl]benzoic acid', 'BJX', 'Repaglinide- Bio-X', 'NN-623', '(S)-2-ethoxy-4-(2-((3-methyl-1-(2-(1-piperidinyl)-phenyl)butyl)amino)-2-oxoethyl)-benzoic acid', '2-Ethoxy-4-[2-[[(1S)-3-Methyl-1-[2-(1-Piperidinyl)Phenyl]Butyl]Amino]-2-Oxoethyl]Benzoic Acid', '111GE012', 'REPAGLINIDE [MI]', 'Prestwick0_001046', 'Prestwick1_001046', 'Prestwick2_001046', 'Prestwick3_001046', 'REPAGLINIDE [INN]', 'REPAGLINIDE [JAN]', 'REPAGLINIDE [VANDF]', '(S)-2-Ethoxy-4-(2-((methyl-1-(2-(1-piperidinyl)phenyl)butyl)amino)-2-oxoethyl)-benzoic acid', 'SCHEMBL16137', 'BSPBio_000972', 'REPAGLINIDE [WHO-DD]', '2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid', 'MLS000759407', 'MLS001076684', 'MLS001424111', 'MLS006011560', 'BIDD:GT0338', 'SPBio_002906', 'REPAGLINIDE [EMA EPAR]', 'BPBio1_001070', 'GTPL6841', 'REPAGLINIDE [ORANGE BOOK]', 'FAEKWTJYAYMJKF-QHCPKHFHSA-N', 'Repaglinide for system suitability', 'HMS1571A14', 'HMS2051N08', 'HMS2094C07', 'HMS2098A14', 'HMS2231M21', 'HMS3414D09', 'HMS3678D09', 'HMS3715A14', 'Pharmakon1600-01506035', 'BCP04250', 'Tox21_110721', 'AC-726', 'BDBM50153520', 'HB1106', 'NSC759893', 's1426', 'AKOS005561792', 'Repaglinide, >=98% (HPLC), solid', 'BS-1010', 'CCG-101013', 'CS-0979', 'DB00912', 'NC00263', 'NCGC00016978-02', 'NCGC00016978-04', 'NCGC00016978-05', 'BR164332', 'HY-15209', 'SBI-0206942.P001', 'AB00514019', 'AM20090697', 'R0179', 'SW197344-4', 'C07670', 'D00594', 'F15001', 'AB00514019-09', 'AB00514019_10', 'AB00514019_11', 'A806877', 'SR-01000759404', 'Q-201663', 'Q2195995', 'SR-01000759404-4', 'BRD-K82846253-001-03-0', 'Z1501485370', 'Repaglinide, European Pharmacopoeia (EP) Reference Standard', 'Repaglinide, United States Pharmacopeia (USP) Reference Standard', '(s)-(+)-2-ethoxy-4-(2-oxo-2-[(alpha-isobutyl-2-piperidinobenzyl)amino]ethyl)-benzoic acid', '(S)-2-Ethoxy-4-(2-(3-methyl-1-(2-piperidinophenyl)butylamino)-2-oxoethyl)benzoic  acid', 'Repaglinide for system suitability, European Pharmacopoeia (EP) Reference Standard', '(+)-2-ETHOXY-.ALPHA.-(((S)-.ALPHA.-ISOBUTYL-O-PIPERIDINOBENZYL)CARBAMOYL)-P-TOLUIC ACID', '(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-carboxy-butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pe;(S)-2-Ethoxy-4-[2-[[3-methyl-1-[2-(1-piperidyl)phenyl]butyl]amino]-2-oxoethyl]benzoic Acid', '(S)-2-Ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoicacid', '(S)-2-Ethoxy-4-[2-[[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]benzoic Acid', '(S)-2-Ethoxy-4-[N-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-aminocarbonylmethyl]-benzoic acid', '2-Ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]benz oic acid', '2-Ethoxy-4-{[(S)-3-methyl-1-(2-piperidin-1-yl-phenyl)-butylcarbamoyl]-methyl}-benzoic acid', 'Benzoic Acid, 2-ethoxy-4-(2-((3-methyl-1-(2-(1-piperidinyl)phenyl)butyl)amino)-2-oxoethyl)-,(S)-', 'Benzoic acid, 2-ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-', 'NCGC00016978-15', 'Repaglinide', 'Repaglinide', '135062-02-1']	452.267508	4.212750000000003	both	mcedrug	pluskal_fda_drugs_5005_H8_id
DBVJJBKOTRCVKF-UHFFFAOYSA-N	DBVJJBKOTRCVKF	CC(O)(P(=O)(O)O)P(=O)(O)O	CC(O)(P(=O)(O)O)P(=O)(O)O	Etidronic acid	"['Etidronic acid', '2809-21-4', 'etidronate', '1-Hydroxyethylidene-1,1-diphosphonic acid', 'HEDP', 'EHDP', 'Etidronsaeure', 'Acetodiphosphonic acid', 'Hydroxyethanediphosphonic acid', 'Turpinal SL', 'Oxyethylidenediphosphonic acid', 'Dequest 2015', 'Dequest Z 010', 'Phosphonic acid, (1-hydroxyethylidene)bis-', 'Acido etidronico', 'Ferrofos 510', 'Acide etidronique', '1-Hydroxyethane-1,1-diphosphonic acid', 'Diphosphonate (base)', 'Dequest 2010', '1-Hydroxyethane-1,1-diphosphonate', '1-Hydroxyethanediphosphonic acid', '(1-Hydroxyethane-1,1-diyl)diphosphonic acid', '(1-Hydroxyethylidene)diphosphonic acid', '1-Hydroxyethane-1,1-bisphosphonic acid', '(Hydroxyethylidene)diphosphonic acid', 'Ethane-1-hydroxy-1,1-diphosphonic acid', '(1-Hydroxyethylene)diphosphonic acid', 'Acidum etidronicum', '1-HYDROXY-1,1-DIPHOSPHONOETHANE', 'Ethane-1-hydroxy-1,1-diphosphonate', '(1-Hydroxyethylidene)bis(phosphonic acid)', 'Acide etidronique [INN-French]', 'Acido etidronico [INN-Spanish]', 'Acidum etidronicum [INN-Latin]', '1,1,1-Ethanetriol diphosphonate', '(1-Hydroxyethylidene)bisphosphonic acid', '1-Hydroxyethylidene-1,1-bisphosphonate', 'Hydroxyethane-1,1-diphosphonic acid', '(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)', '1000SL', '(1-Hydroxyethylidene)diphoshonic acid', 'RP 61', 'HSDB 5898', 'Phosphonic acid, (1-hydroxyethylidene)di-', 'UNII-M2F465ROXU', '(1-hydroxy-1-phosphonoethyl)phosphonic acid', 'EINECS 220-552-8', 'M2F465ROXU', 'NSC 227995', 'NSC-227995', 'BRN 1789291', 'OEDP', 'Phosphonic acid, 1-hydroxy-1,1-ethanediyl ester', 'CHEBI:4907', 'ethane-1-hydroxy-1,1-bisphosphonic acid', 'Etidronic Acid-d3', 'DTXSID6023028', 'M05BA01', '(1-hydroxy-1-phosphono-ethyl)phosphonic acid', 'MFCD00070585', 'CHEMBL871', '1-hydroxyethane 1,1-diphosphonic acid', '(1-hydroxy-ethylidene)diphosphonic acid', 'DTXCID103028', '2809-21-4 (freeacid)', 'EC 220-552-8', 'Etidronic Acid-d3 Sodium Salt', ""Phosphonic acid, P,P'-(1-hydroxyethylidene)bis-"", '0-02-00-00171 (Beilstein Handbook Reference)', 'NSC227995', 'hydroxyethylidene-1,1-diphosphonic acid', '(1-hydroxyethan-1,1-diyl)bis(phosphonic acid)', '(1-Hydroxy-1,1-ethanediyl)bis(phosphonic acid)', 'ETIDRONIC ACID (MART.)', 'ETIDRONIC ACID [MART.]', 'Etidronic acid [USAN:INN:BAN]', 'SMR000038750', '1-Hydroxyethylidene-1,1-biphosphonate', 'C2H8O7P2', '358730-93-5', 'Hydroxyethylidene Diphosphonic Acid', '1-Hydroxyethylidenediphosphonic acid', 'NCGC00159352-02', 'Etidronicacid', 'Etidronsaure', 'Etidronic acid (USAN/INN)', 'etidronic-acid', 'Diphosphonic Acid, Hydroxyethylidene', 'Ethane-1-hydroxy-1,1-bisphosphonate', 'HDEPA', 'HEDPA', 'OEDFK', 'Etidronate (Didronel)', '1-HydroxyEthylidene-1,1-DiphosphonicAcid', 'Prestwick0_000863', 'Prestwick1_000863', 'Prestwick2_000863', 'Prestwick3_000863', 'ETIDRONATE [VANDF]', 'ETIDRONIC ACID [MI]', 'SCHEMBL18607', 'BSPBio_000905', 'ETIDRONIC ACID [INN]', 'MLS002207267', 'MLS002695948', 'ETIDRONIC ACID [HSDB]', 'ETIDRONIC ACID [INCI]', 'ETIDRONIC ACID [USAN]', 'SPBio_002826', 'BPBio1_000997', 'GTPL7184', 'ETIDRONIC ACID [WHO-DD]', 'V10BX03', 'Etidronic acid monohydrate (HEDP)', 'HMS3604E03', 'HY-B0302', 'Tox21_200417', 'BDBM50115102', 'DL-390', 's1857', 'AKOS005524039', 'CCG-266618', 'DB01077', 's12329', 'NCGC00159352-04', 'NCGC00159352-05', 'NCGC00159352-06', 'NCGC00257971-01', '1-hydroxyethane-1,1-diyldiphosphonic acid', 'CAS-2809-21-4', 'FT-0607934', 'FT-0668439', 'H0587', 'NS00006820', '(1-Hydroxy-1-phosphono-ethyl)-phosphonic acid', 'A23202', 'C07736', 'D02373', 'J-504794', 'Q2758338', '(1-Hydroxyethane-1,1-diyl)diphosphonic acid monohydrate', 'Z1269201561', '(1-Hydroxyethylidene)bisphosphonic acid 60% aqueous solution', 'Etidronic acid', 'Etidronic acid', '2809-21-4']"	205.974526	-0.9922000000000002	missing	mcedrug	pluskal_fda_drugs_5005_H9_id
KFFCKOBAHMGTMW-LGQRSHAYSA-N	KFFCKOBAHMGTMW	COc1c(OC)cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)cc1	COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	Forsythin	['Forsythin', 'Phillyrin', '487-41-2', 'UNII-VE9P4964MG', 'VE9P4964MG', '(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol', 'phyllyrin', 'PHILLYRIN [MI]', 'PHILLYROSIDE, (+)-', 'SCHEMBL710957', 'Phillyrin, >=98% (HPLC)', 'CHEBI:80888', 'DTXSID40197589', 'HY-N0482', 's3926', 'AKOS037514776', 'CCG-269935', '1ST000538', 'CS-0009002', 'C17048', 'Q27151384', '.BETA.-D-GLUCOPYRANOSIDE, 4-((1S,3AR,4R,6AR)-4-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-METHOXYPHENYL', '4-((1S,3AR,4R,6AR))-4-(4-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-METHOXYPHENYL-.BETA.-D-GLUCOPYRANOSIDE', '4-(4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenyl, (1S-(1alpha,3aalpha,4beta,6aalpha))-beta-D-glucopyranoside', 'beta-D-Glucopyranoside, 4-(4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenyl, (1S-(1alpha,3aalpha,4beta,6aalpha))-', 'Forsythin', 'Phillyrin', '487-41-2']	534.210112	-0.9927599999999964	both	mcedrug	pluskal_fda_drugs_5005_H9_id
OMFNSKIUKYOYRG-MOSHPQCFSA-N	OMFNSKIUKYOYRG	CCOc1c(OCC)cc(C=C2NCCc3cc(OCC)c(OCC)cc23)cc1	CCOc1c(OCC)cc(/C=C2\NCCc3cc(OCC)c(OCC)cc23)cc1	drotaverine	"['drotaverine', 'Drotaverin', '14009-24-6', 'dihydroisoperparine', 'Drotaverine [INN]', 'Drotin', 'DIHYDROETHAVERINE', '(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline', '98QS4N58TW', 'Drotaverine (INN)', 'Drotaverina', 'Drotaverinum', '(Z)-1-(3,4-diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline', 'Drotaverinum [INN-Latin]', 'Drotaverina [INN-Spanish]', '1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline', '1-(3,4-Diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline', 'UNII-98QS4N58TW', 'Drotin (TN)', 'DROTAVERINE [MI]', 'DROTAVERINE [MART.]', 'DROTAVERINE [WHO-DD]', 'SCHEMBL196438', 'SCHEMBL196439', 'CHEMBL551978', 'DTXSID60161227', 'CHEBI:135630', ""1-Benzyl-3',4',6,7-tetraethoxy-1,2,3,4-tetrahydroisoquinoline"", 'BDBM50237620', 'AKOS015967260', 'DB06751', 'NS00001322', 'D07088', 'A807620', 'Q831929', '(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline', 'DROTAVERINE HYDROCHLORIDE', '985-12-6', 'DROTAVERINE HCL', 'Tetraspasmin-Lefa', 'Drotaverin hydrochloride', 'No-Spa hydrochloride', 'Drotaverine (hydrochloride)', 'Isodihydroperparine hydrochloride', '24ZVH4C669', 'Drotaverinium chloride', '(Z)-1-(3,4-Diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride', 'No-Spa', 'Drotaverin HCl', 'UNII-24ZVH4C669', 'Taverin (TN)', ""6,7,3',4'-Tetraethoxy-1-benzal-1,2,3,4-tetrahydroisoquinoline hydrochloride"", 'Isoquinoline, 1-(3,4-diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydro-, hydrochloride', 'Drotin; Isodihydroperparine hydrochloride; NOSH-BRA; No-Spa', 'Isoquinoline, 1,2,3,4-tetrahydro-6,7-diethoxy-1-((3,4-diethoxyphenyl)methylene)-, hydrochloride', 'MLS003882593', 'SCHEMBL159355', 'SCHEMBL159356', 'Dihydroisoperparine; Drotaverin; Isodihydroperparine; Perparine, isodihydro-', 'DTXSID40243590', 'MFCD00347721', 'DROTAVERINE HYDROCHLORIDE [MI]', 'AKOS015962141', 'AC-15901', 'DROTAVERINE HYDROCHLORIDE [WHO-DD]', 'Isoquinoline, 1-((3,4-diethoxyphenyl)methylene)-6,7-diethoxy-1,2,3,4-tetrahydro-, hydrochloride', 'MS-27764', 'SMR002530129', 'Drotaverine hydrochloride, >=95% (HPLC)', 'HY-108974', 'CS-0033839', 'D07879', 'F82199', 'Q27253893', 'F0001-2381', '(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride', 'drotaverine', 'Drotaverine (hydrochloride)', '985-12-6']"	397.225308	2.911430000000002	positive	mcedrug	pluskal_fda_drugs_5005_H9_id
YQNQNVDNTFHQSW-UHFFFAOYSA-N	YQNQNVDNTFHQSW	CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1	CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1	NITAZOXANIDE	['NITAZOXANIDE', '55981-09-4', 'Alinia', 'Nitazoxanida', '2-((5-nitrothiazol-2-yl)carbamoyl)phenyl acetate', 'Nitazoxamide', 'Nitazoxanidum', 'Daxon', 'Nitazoxanidum [INN-Latin]', 'Nitazoxanida [INN-Spanish]', '2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate', 'Benzamide, 2-(acetyloxy)-N-(5-nitro-2-thiazolyl)-', '2-(Acetolyloxy)-N-(5-nitro-2-thiazolyl)benzamide', 'NSC 697855', '[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate', 'EINECS 259-931-8', 'UNII-SOA12P041N', 'NSC697855', 'NSC-697855', 'NSC-760057', 'PH 5776', 'PH-5776', 'BRN 1225475', 'SOA12P041N', 'N-(5-Nitrothiazol-2-yl)salicylamide acetate ester', '(2-((5-Nitro-2-thiazolyl)carbamoyl)phenyl)acetat', 'DTXSID5033757', 'N-(5-Nitro-2-thiazolyl)salicylamide acetate (ester)', 'NTZ', '2-Acetyloxy-N-[(5-nitro-2-thiazolyl)]benzamide', 'Nitazoxanide (Alinia, Annita)', 'Salicylamide, N-(5-nitro-2-thiazolyl)-, acetate (ester)', 'Cryptaz', 'DTXCID3013757', '[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate', 'MFCD00416599', 'MMV688991', 'NCGC00090774-01', 'Nitazoxanid', 'Colufase', 'Heliton', 'Nitazoxanidum (INN-Latin)', 'Nitazoxanida (INN-Spanish)', 'Phavic-1', 'NITAZOXANIDE (MART.)', 'NITAZOXANIDE [MART.]', 'NITAZOXANIDE (USP-RS)', 'NITAZOXANIDE [USP-RS]', 'SMR000466367', 'Alinia (TN)', 'AZT + Nitazoxanide', 'CAS-55981-09-4', 'S1627', 'Nitazoxanide (USAN/INN)', 'Nitaxozanid', 'Nitaxozanide', 'Nitrazoxanide', 'Pacovanton', 'Dexidex', 'Kidonax', 'Nitazox', 'Paramix', 'Nitax', 'Toza', 'Nitazoxanide [USAN:INN:BAN]', '2-(Acetyloxy)-N-(5-nitro-2-thiazolyl)benzamide', 'Alinia(TM)', 'o-(N-(5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate', 'Nitazoxanide- Bio-X', 'CPD000466367', 'NITAZOXANIDE [MI]', 'NITAZOXANIDE [INN]', 'NCIMech_000843', 'NITAZOXANIDE [USAN]', 'CHEMBL1401', 'NITAZOXANIDE [VANDF]', 'Oprea1_263587', 'SCHEMBL40981', 'MLS000759492', 'MLS001424074', 'MLS006010127', 'NITAZOXANIDE [WHO-DD]', 'CHEBI:94807', 'NITAZOXANIDE [GREEN BOOK]', 'Nitazoxanide, >=98% (HPLC)', 'NTZ;NSC 697855', 'P01AX11', 'HMS2051L04', 'HMS3393L04', 'HMS3655M11', 'HMS3715F10', 'NITAZOXANIDE [ORANGE BOOK]', 'Pharmakon1600-01503843', 'BCP13918', 'HY-B0217', 'Tox21_111018', 'Tox21_201226', 'BDBM50075050', 'CCG-35851', 'NSC760057', 'AKOS015915393', 'Tox21_111018_1', 'AC-1302', 'DB00507', 'KS-1160', 'NC00246', 'NCGC00090774-02', 'NCGC00090774-03', 'NCGC00090774-04', 'NCGC00090774-05', 'NCGC00258778-01', 'BN164151', 'NCI60_034935', 'FT-0601547', 'N1031', 'Nitrazoxanide 100 microg/mL in Acetonitrile', 'NS00033434', 'SW197626-2', '2-(5-nitrothiazol-2-ylcarbamoyl)phenyl acetate', 'D02486', 'EN300-220095', 'AB00639988-07', 'AB00639988-09', 'AB00639988_10', 'AB00639988_11', '2-(acetyloxy)-N-(5-nitro-2-thiazolyl)-benzamide', 'A830877', 'SR-01000759418', 'Q-201475', 'Q2943789', 'SR-01000759418-9', 'NTZ; 2-(Acetyloxy)-N-(5-nitro-2-thiazolyl)benzamide', 'Salicylamide, N-(5-nitro-2-thiazolyl)- acetate (ester)', 'Salicylamide, N-(5-nitro-2-thiazolyl)-, Acetate(Ester)', 'Z1514087129', 'Nitazoxanide, United States Pharmacopeia (USP) Reference Standard', 'acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester', 'Zox', 'NITAZOXANIDE', 'Nitazoxanide', '55981-09-4']	307.026291	0.9505599999999998	negative	mcedrug	pluskal_fda_drugs_5005_H9_id
REYFJDPCWQRWAA-UHFFFAOYSA-N	REYFJDPCWQRWAA	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	antazoline	['antazoline', '91-75-8', 'Phenazoline', 'Antasten', 'Antistin', 'Antastan', 'Antihistal', 'Antistine', 'Histostab', 'Imidamine', 'Phenazolin', 'Antazolin', 'Azalone', 'Ben-A-hist', 'Antazolina', 'Antazolinum', 'N-Benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline', 'N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)aniline', '2-(N-Phenyl-N-benzylaminomethyl)imidazoline', 'Vasocon-A', '2-(N-Benzylanilinomethyl)-2-imidazoline', '1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)-', '4,5-Dihydro-N-phenyl-N-phenylmethyl-1H-imidazole-2-methanamine', '2-Phenyl-benzyl-amino-methylimidazolin', 'Atazoline', '5512-M', 'Antazoline (INN)', '91-75-8 (free base)', 'DHA8014SS1', 'Analergine', 'Imidamin', 'CHEBI:84115', 'Antazolinum [Latin]', 'Antazolina [Spanish]', 'ANTAZOLINE [INN]', '2-[(N-Benzylanilino)methyl]-2-imidazoline', '2-Imidazoline, 2-((N-benzylanilino)methyl)-', '2-Imidazoline, 2-[(N-benzylanilino)methyl]-', 'Antazoline [INN:BAN]', 'Antazolinum [INN-Latin]', 'Antazolina [INN-Spanish]', 'Benzyl-(4,5-dihydro-1H-imidazol-2-ylmethyl)-phenyl-amine  . HCl', 'HSDB 6506', '2-((N-BENZYLANILINO)METHYL)-2-IMIDAZOLINE', 'NCGC00016613-01', 'EINECS 202-094-0', '2-Phenyl-benzyl-amino-methylimidazolin [German]', 'CAS-2508-72-7', 'BRN 0233924', 'N-Benzyl-N-[(4,5-dihydro-1H-imidazol-2-yl)methyl]aniline', 'UNII-DHA8014SS1', 'Allergan A', 'Antazoline . HCl', 'N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline;hydrochloride', 'Spectrum_000789', 'Tocris-0791', 'ANTAZOLINE [MI]', 'Prestwick0_000258', 'Prestwick1_000258', 'Prestwick2_000258', 'Prestwick3_000258', 'Spectrum2_001259', 'Spectrum3_000303', 'Spectrum4_000141', 'Spectrum5_000818', 'ANTAZOLINE [HSDB]', 'ANTAZOLINE [VANDF]', 'ANTAZOLINE [MART.]', 'SCHEMBL9437', 'ANTAZOLINE [WHO-DD]', 'CHEMBL1305', 'BSPBio_000076', 'BSPBio_001866', 'KBioGR_000582', 'KBioSS_001269', '5-25-09-00364 (Beilstein Handbook Reference)', 'cid_17275', 'DivK1c_000083', 'SPBio_001198', 'SPBio_002295', 'BPBio1_000084', 'GTPL7116', 'DTXSID3022613', 'BDBM76862', 'HY-B1067A', 'KBio1_000083', 'KBio2_001269', 'KBio2_003837', 'KBio2_006405', 'KBio3_001366', 'NINDS_000083', 'REYFJDPCWQRWAA-UHFFFAOYSA-N', 'HMS3604F14', 'N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(phenylmethyl)aniline', 's5946', 'AKOS015911230', 'CCG-213074', 'DB08799', 'IDI1_000083', 'NCGC00016613-02', 'NCGC00016613-03', 'NCGC00016613-04', 'NCGC00016613-05', 'NCGC00016613-06', 'NCGC00016613-07', 'NCGC00016613-18', 'NCGC00023164-03', 'LS-14580', 'SBI-0051285.P003', 'CS-0013323', 'FT-0762863', 'NS00008002', 'D07458', 'AB00053420_19', 'AB00053420_20', 'EN300-6733612', 'A915433', 'L000841', 'Q771975', 'BRD-K99300445-003-03-4', 'BRD-K99300445-011-02-9', 'BRD-K99300445-011-12-8', 'benzyl-(2-imidazolin-2-ylmethyl)-phenyl-amine;hydrochloride', 'N-Benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline #', 'benzyl-(2-imidazolin-2-ylmethyl)-phenyl-amine;phosphoric acid', 'Benzyl-(4,5-dihydro-1H-imidazol-2-ylmethyl)-phenyl-amine   HCl', 'N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(phenylmethyl)aniline;hydrochloride', 'Antazoline (hydrochloride)', '2508-72-7', 'antazoline', 'Antazoline (hydrochloride)', '2508-72-7']	265.157898	2.2595800000000006	positive	mcedrug	pluskal_fda_drugs_5005_H9_id
OKBVVJOGVLARMR-QSWIMTSFSA-N	OKBVVJOGVLARMR	C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1	CEFIXIME	['CEFIXIME', '79350-37-1', 'Cephoral', 'Cefixima', 'Cefiximum', 'Cefixime Anhydrous', 'Cefixim', 'Cefixoral', 'FK-027', 'Oroken', 'Unixime', '(-)-Cefixim', 'Cefspan', 'Cefiximum [Latin]', 'Suprax', 'Anhydrous cefixime', 'Cefixima [Spanish]', 'CFIX', 'CL-284635', 'Citropen', 'UNII-XZ7BG04GJX', 'XZ7BG04GJX', 'FR-17027', 'FK 027', 'FR 17027', 'CHEBI:472657', 'Cefixime trihydrate', 'BRN 6025058', 'CL 284635', 'MLS002222332', 'CL 284,635', 'DTXSID7022754', '(E)-Cefixime', 'Cefixime (INN)', 'Cefiximum (Latin)', 'Oraken', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR001307271', 'CEFIXIME [INN]', 'CEFIXIME (MART.)', 'CEFIXIME (USP-RS)', 'Necopen', 'Denvar', 'Tricef', 'CEFIXIME (EP MONOGRAPH)', 'CEFIXIME (USP MONOGRAPH)', 'UNII-97I1C92E55', '(6R,7R)-7-((2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(CARBOXYMETHOXYIMINO)ACETYL)AMINO)-3-ETHENYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-(carboxymethyl)oxime)trihydrate', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)((carboxymethoxy)imino)acetyl)amino)-3-ethenyl-8-oxo-, trihydrate, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)((carboxymethoxy)imino)acetyl)amino)-3-ethenyl-8-oxo-, (6R,7R)-', '7beta-{(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido}-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid', 'DTXCID702754', 'MFCD00865020', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-((carboxymethoxy)imino)acetyl)amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '7beta-((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-((carboxymethoxy)imino)acetamido)-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid', 'Cefixime [USAN:USP:INN:BAN:JAN]', '(E)-CEFIXIME (CEFIXIME EP IMPURITY D)', 'CEFIXIME [MI]', '(6R,7R)-7-(((2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)acetyl)amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid trihydrate', 'Prestwick3_000462', 'CEFIXIME [WHO-DD]', 'CHEMBL1541', 'SCHEMBL24945', 'BSPBio_000564', 'BPBio1_000622', 'BDBM84007', 'cid_5362065', 'J01DA23', 'HMS2096M06', 'HMS2234J21', 'HMS3713M06', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'HY-B1381', 's4596', 'AKOS015854940', 'AKOS015961135', 'AC-4350', 'CCG-220462', 'CS-4820', 'DB00671', 'NCGC00179521-01', 'NCGC00179521-03', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-8-oxo-3-vinyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-(carboxymethyl)oxime) trihydrate', '(6r,7r)-7-[-2-(2-amino-thiazol-4-yl)-2-carboxymethoxyimino-acetylamino]-8-oxo-3-vinyl-5-thia-1-aza-b', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(carboxymethyl)oxy]imino}acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylicacid,7-(((2-amino-4-thiazolyl)((carboxymethoxy)imino)acetyl)amino)3-ethenyl-8-oxo-, trihydrate, (6R-(6alpha,7beta(Z)))-', 'AB00513842', 'C-2469', 'C06881', 'D00258', 'Cefixime, Antibiotic for Culture Media Use Only', 'EN300-22411574', 'SR-01000760706', 'SR-01000760706-4', 'BRD-K71059170-001-02-5', 'BRD-K71059170-001-08-2', 'Q27290799', 'Z2568664267', '(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2z)-2-(2-amino-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid', 'C04', 'CEFIXIME', 'Cefixime', '79350-37-1']	453.04129	-0.9801199999999984	both	mcedrug	pluskal_fda_drugs_5005_H9_id
QUCQEUCGKKTEBI-UHFFFAOYSA-N	QUCQEUCGKKTEBI	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1	COc1c(OC)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1	Palmatine	['Palmatine', '3486-67-7', 'Berbericinine', 'Palmatin', 'O,O-Dimethyldemethyleneberberine', 'Burasaine', 'palmatine ion', 'palmatine cation', 'Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-', '2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium', '7,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxyberbinium', 'BRN 1555498', 'CHEBI:16096', 'UNII-G50C034217', '5,6-Dihydro-2,3,9,10-tetramethoxydibenzo(a,g)quinolizinium', 'DTXSID9048065', 'G50C034217', '5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium', 'GNF-PF-4086', '2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium', 'Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-', '5-21-06-00202 (Beilstein Handbook Reference)', 'BERBINIUM, 7,8,13,13a-TETRAHYDRO-2,3,9,10-TETRAMETHOXY-', '5,6-Dihydro-2,3,9,10-tetramethoxy-dibenzo[a,g]quinolizinium', '2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium', 'CHEMBL274189', 'Hindarinine', '2,3,9,10-tetramethoxy-5,6-dihydroisoquino(3,2-a)isoquinolinium', 'SR-01000841226', 'C21H22NO4', 'Palmatine-chloride', 'PALMITINE', 'Spectrum_001849', 'SpecPlus_000619', 'SpecPlus_000738', 'PALMATINE [MI]', 'PALMATINE [INCI]', 'Prestwick0_000579', 'Prestwick1_000579', 'Prestwick2_000579', 'Prestwick3_000579', 'Spectrum2_000608', 'Spectrum3_000907', 'Spectrum4_001005', 'Spectrum5_000684', 'Spectrum5_001860', 'PALMATINE [WHO-DD]', 'BSPBio_000398', 'BSPBio_002629', 'KBioGR_001469', 'KBioSS_002363', 'DivK1c_006715', 'DivK1c_006834', 'SCHEMBL562120', 'SPBio_000516', 'SPBio_002617', 'BPBio1_000438', 'CHEMBL206106', 'DTXCID0028036', 'HY-N0110A', 'KBio1_001659', 'KBio1_001778', 'KBio2_002360', 'KBio2_004928', 'KBio2_007496', 'KBio3_001854', '7,8,13,13a-tetradehydro-2,3,9,10-tetramethoxyberbinium', 'QUCQEUCGKKTEBI-UHFFFAOYSA-N', 'HMS3885G04', '2,3,9,10-tetramethoxy-5,6-dihydro-isoquino[3,2-a]isoquinolinylium', 'BDBM50292332', 's3769', 'AKOS005612997', 'AC-7992', 'CCG-268056', 'SDCCGMLS-0066652.P001', 'NCGC00016631-01', 'NCGC00016631-02', 'NCGC00016631-03', 'NCI60_001757', 'CAS-3486-67-7', 'CS-0013950', 'NS00094853', 'C05315', 'A822452', 'Q-100422', 'Q6634283', 'SR-01000841226-5', 'BRD-K58466253-003-04-1', 'BRD-K58466253-003-07-4', 'PALMATINE (NEGATIVE MARKER) (CONSTITUENT OF GOLDENSEAL)', 'PALMATINE (NEGATIVE MARKER) (CONSTITUENT OF GOLDENSEAL) [DSC]', '2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]isoquinolinylium; chloride', 'Palmatine (chloride)', '10605-02-4', 'Palmatine', 'Palmatine (chloride)', '10605-02-4']	352.154335	0.6720100000000002	positive	mcedrug	pluskal_fda_drugs_5005_H9_id
BJFIDCADFRDPIO-DZCXQCEKSA-N	BJFIDCADFRDPIO	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	LYPRESSIN	['LYPRESSIN', 'Lysine vasopressin', 'Lysipressin', 'Syntopressin', '50-57-7', '8-L-Lysinevasopressin', 'Postacton', 'Diapid', 'Lysine pitressin', 'Vasopressin pig', 'L-Lysine vasopressin', 'Vasopressin-8-lysine', 'Vasopressin, 8-L-lysine', 'Vasopressin, 8-L-lysine-', 'DTXSID8048575', '(8-Lysine)vasopressin', 'Vasopressin (lysine form)', '[Lys8]-Vasopressin', '8-L-Lysine vasopressin', '50-57-7 (free base)', '7CZF3L922Y', 'DTXCID8028501', 'L-Cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1->6)-disulfide', '[8-Lysine]vasopressin', 'Lysine-vasopressin', 'Lipressina', 'Lypressine', 'Lypressinum', 'Lysopressin', 'Lipresina', 'Lysylvasopressin', 'Lys Vasopressin', '(Lys8)-Vasopressin', 'Lysyl Vasopressin', 'CAS-50-57-7', 'Vasopressin, Lysyl', '(S)-N-((S)-6-amino-1-((2-amino-2-oxoethyl)amino)-1-oxohexan-2-yl)-1-((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide', 'L-8', 'Vasopressin, Lysine', 'Lipressina [DCIT]', '8 Lysine Vasopressin', '8-Lysine Vasopressin', 'Vasopressin, 8-Lysine', 'Lipresina [INN-Spanish]', 'Lypressine [INN-French]', 'Lypressinum [INN-Latin]', 'UNII-7CZF3L922Y', 'Lysipressin?', '3-(Phenylalanine)-8-lysine oxytocin', 'L-lysinamide,', 'Lysine-ADH', 'Lypressin [USAN:USP:INN:BAN]', 'NCGC00181743-01', 'NCGC00181743-02', 'LVP', 'EINECS 200-050-5', 'BRN 4648365', '[Lys8]AVP', 'LYPRESSIN (MART.)', 'LYPRESSIN (USP-RS)', 'SCHEMBL33287', 'GTPL2172', 'CHEMBL1200690', 'LYPRESSIN (USP IMPURITY)', 'CHEBI:94802', 'H01BA03', 'BJFIDCADFRDPIO-DZCXQCEKSA-N', 'Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2, cyclic 1-6 disulfide', 'HY-P0004', 'Tox21_112902', 'Tox21_113427', '[Lys8]-VasopressinLysine vasopressin', 'MFCD00076754', 'AKOS030529559', 'CCG-270620', 'CS-5838', 'DB14642', '(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', 'NS00032082', 'Oxytocin, 3-(L-phenylalanine)-8-L-lysine-', 'Vasopressin, 8-L-lysine- (7CI,8CI,9CI)', 'C75370', 'l]carbonyl]-L-prolyl-N-(2-amino-2-oxoethyl)-', 'BRD-K93331255-001-01-2', 'Q27082434', '1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-10-propionamide', 'Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2[Disulfide Bridge: 1-6]', '(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', '(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide', '1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-y', '1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-lysylglycinamide', '19-amino-4-[2-[[5-amino-1-[(carbamoylmethyl)carbamoyl]pentyl]carbamoyl]-1-pyrrolidinylcarbonyl]-13-benzyl-7-(carbamoylmethyl)-16-p-hydroxybenzyl-6,9,12,15,18-pentaoxo- (6CI)', 'Glycinamide, L-cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysyl-, cyclic (1>6)-disulfide', 'L 8', 'L-CYSTEINYL-L-TYROSYL-L-PHENYLALANYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LYSYLGLYCINAMIDE CYCLIC (1->6)-DISULPHIDE', 'L-Cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1-6)-disulfide', 'Lysipressin acetate', 'Vasopressin, 8-l-lysine-, monoacetate (salt)', 'Lysipressin (acetate)', 'EINECS 281-529-6', '83968-49-4', 'Lysipressin Acetic Acid Salt', 'Lysine vasopressin acetate', '[Lys8]-Vasopressin acetate', 'NKWAIKZITYLOMT-DHSVNZEYSA-N', 'AKOS030485978', 'Lysipressin acetate(50-57-7(fb_acetate))', 'CS-0012393', 'C76681', 'acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', 'LYPRESSIN', 'Lysipressin (acetate)', '83968-49-4']	1055.431707	-4.900930000000015	both	mcedrug	pluskal_fda_drugs_5005_H9_id
KRNAOFGYEFKHPB-ANJVHQHFSA-N	KRNAOFGYEFKHPB	NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1	N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1	Rimegepant	['Rimegepant', '1289023-67-1', 'BMS-927711', 'BMS 927711', 'BHV-3000', 'BMS927711', 'UNII-997WVV895X', 'C28H28F2N6O3', '997WVV895X', 'BMS-927711(Rimegepant)', 'CHEMBL2178422', 'BHV3000', 'DTXSID70156003', '(5S,6S,9R)-5-Amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate', '[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate', 'compound 8 (PMID: 23153230)', 'compound 8 [PMID: 23153230]', '[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate', '1-PIPERIDINECARBOXYLIC ACID, 4-(2,3-DIHYDRO-2-OXO-1H-IMIDAZO(4,5-B)PYRIDIN-1-YL)-, (5S,6S,9R)-5-AMINO-6-(2,3-DIFLUOROPHENYL)-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(B)PYRIDIN-9-YL ESTER', '1374024-48-2', 'Rimegepant [USAN:INN]', 'rimegepantum', 'Vydura', 'RIMEGEPANT [MI]', 'RIMEGEPANT [INN]', 'Rimegepant (USAN/INN)', 'RIMEGEPANT [USAN]', 'RIMEGEPANT [WHO-DD]', 'SCHEMBL1670580', 'Rimegepant (BMS-927711)', 'DTXCID1078494', 'GTPL10704', 'EX-A1922', 'BDBM50400098', 's6659', 'AKOS030526382', 'AT13249', 'CS-1027', 'DB12457', 'NCGC00378677-01', 'AC-36251', 'BR174969', 'HY-15498', 'MS-29878', 'NS00072932', 'D10662', 'EN300-18167173', 'Q27272184', '(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate', 'Rimegepant', 'Rimegepant', '1289023-67-1']	534.219095	4.797340000000005	both	mcedrug	pluskal_fda_drugs_5005_H10_id
MKMPWKUAHLTIBJ-ISTRZQFTSA-N	MKMPWKUAHLTIBJ	CS(=O)(=O)n1cc2CN(C3COC(c4c(F)ccc(F)c4)C(N)C3)Cc2n1	CS(=O)(=O)n1cc2CN([C@H]3CO[C@H](c4c(F)ccc(F)c4)[C@@H](N)C3)Cc2n1	OMARIGLIPTIN	['OMARIGLIPTIN', '1226781-44-7', 'MK-3102', '(2R,3S,5R)-2-(2,5-DIFLUOROPHENYL)-5-(2-(METHYLSULFONYL)PYRROLO[3,4-C]PYRAZOL-5(2H,4H,6H)-YL)TETRAHYDRO-2H-PYRAN-3-AMINE', 'MK3102', 'CVP59Q4JE1', '(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)tetrahydro-2H-pyran-3-amine', 'UNII-CVP59Q4JE1', '(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-2H-pyran-3-amine', '2H-Pyran-3-amine, 2-(2,5-difluorophenyl)-5-(2,6-dihydro-2-(methylsulfonyl)pyrrolo(3,4-c)pyrazol-5(4H)-yl)tetrahydro-,(2R,3S,5R)-', '(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine', '2H-Pyran-3-amine, 2-(2,5-difluorophenyl)-5-[2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-, (2R,3S,5R)-', 'Omarigliptin [USAN]', 'Omarigliptin [USAN:INN]', 'MK-3102Omarigliptin?', 'OMARIGLIPTIN [MI]', 'OMARIGLIPTIN [INN]', 'OMARIGLIPTIN [JAN]', 'Omarigliptin (MK-3102)', 'OMARIGLIPTIN [WHO-DD]', 'SCHEMBL827590', 'GTPL8402', 'Omarigliptin (JAN/USAN/INN)', 'CHEMBL2105762', 'DTXSID70153678', 'EX-A395', 'CHEBI:134735', 'MKMPWKUAHLTIBJ-ISTRZQFTSA-N', 'BDBM50003020', 'MFCD22573261', 'NSC802900', 's8565', 'AKOS025289528', 'AM85511', 'CCG-268634', 'CS-3948', 'DB11992', 'DS-7574', 'NSC-802900', 'PB39113', 'NCGC00480770-01', '(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-(2-(methanesulfonyl)-2,6-dihydropyrrolo(3,4- c)pyrazol-5(4H)-yl)oxan-3-amine', '(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-(2-(methylsulfonyl)-2,6-dihydropyrrolo(3,4- c)pyrazol-5(4H)-yl)tetrahydro-2H-pyran-3-amine', '2H-Pyran-3-amine, 2-(2,5-difluorophenyl)-5-(2,6-dihydro-2-(methylsulfonyl)pyrrolo(3,4- c)pyrazol-5(4H)-yl)tetrahydro-, (2R,3S,5R)-', 'AC-28992', 'HY-15981', 'NS00073001', 'D10317', 'L10002', 'J-690074', 'Q21098979', '(2R,3S,5R)-2-(2,5-Difluorophenyl)-5[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-2H-pyran-3-amine', 'OMARIGLIPTIN', 'Omarigliptin', '1226781-44-7']	398.122418	0.97797	positive	mcedrug	pluskal_fda_drugs_5005_H10_id
GRTOGORTSDXSFK-XJTZBENFSA-N	GRTOGORTSDXSFK	COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	Ajmalicine	['Ajmalicine', 'Raubasine', '483-04-5', 'delta-Yohimbine', 'Circolene', 'Tetrahydroserpentine', 'Lamuran', 'Ajmalicin', 'Rauvasan', 'Hydrosarpan', 'Sarpan', 'Substance II', 'py-Tetrahydroserpentine', '4QJL8OX71Z', 'CHEBI:2524', 'CHEMBL123325', '.delta.-Yohimbine', 'NSC 72133', 'Methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate', 'Isoarteril', 'methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate', 'methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate', '16,17-Didehydro-19-methyloxayohimban-16-carboxylic acid methyl ester', 'Ajmalicine(-Yohimbine)', 'EINECS 207-589-5', 'UNII-4QJL8OX71Z', 'BRN 0097268', 'Cristanyl', 'NSC-72133', '8063-17-0', 'rauwolfia alkaloid', 'Raubasine,(S)', 'Raubasine (DCF)', 'Lamuran (TN)', 'Spectrum_000775', 'SpecPlus_000425', 'RAUBASINE [MI]', 'Prestwick0_000592', 'Prestwick1_000592', 'Prestwick2_000592', 'Prestwick3_000592', 'Methyl 16,17-didehydro-19alpha-methyl-18-oxayohimban-16-carboxylat', 'RAUBASINE [MART.]', 'PYTETRAHYDROSERPENTINE', 'RAUBASINE [WHO-DD]', 'Methyl (19-methyl-16,17-dehydro-18-oxa-3alpha,15alpha,19beta,20beta-yohimban-16-carboxylat)', 'BSPBio_000464', 'KBioSS_001255', '4-27-00-07927 (Beilstein Handbook Reference)', 'DivK1c_006521', 'SCHEMBL309914', 'SPBio_002683', 'BPBio1_000512', 'GTPL8746', 'MEGxp0_001818', 'ACon1_001630', 'KBio1_001465', 'KBio2_001255', 'KBio2_003823', 'KBio2_006391', 'DTXSID60904151', 'HY-N1919', 'BDBM50030612', 'MFCD00042748', 'AKOS015895125', 'Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-alpha)-', 'NCGC00016647-01', 'NCGC00016647-02', 'NCGC00016647-03', 'NCGC00016647-04', 'NCGC00016647-06', 'AC-20175', 'AS-35306', 'CAS-4373-34-6', 'CAS-6474-90-4', '(4S,4aR,13bS,14aS)-methyl 4-methyl-', 'CS-0018230', 'NS00009801', 'C09024', 'D08470', '[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate', 'EN300-7385816', 'Q412957', '4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo', 'W-106052', 'BRD-K83028735-001-01-6', 'BRD-K83028735-003-03-8', '19b-methyl-16-methoxycarbonyl-16,17-didehydro-oxayohimbane', 'methyl (19alpha)-19-methyl-16,17-didehydrooxayohimban-16-carboxylate', '(19.ALPHA.)-16,17-DIDEHYDRO-19-METHYLOXAYOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER', '(19alpha)-16,17-Didehydro-19-methyl-oxayohimban-16-carboxylic acid methyl ester', 'Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-.alpha).-', 'Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methylester, (19a)-', 'Oxayohimban-16-carboxylicacid, 16,17-didehydro-19-methyl-, methyl ester, (19a)-', '(4S,4aR,13bS,14aS)-methyl 4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate', '(7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13-octahydro-7H-9-oxa-6a,13-diaza-indeno[2,1-a]anthracene-11-carboxylic acid methyl ester', 'AJN', 'methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate', 'methyl (4S,4aR,13bS,14aS)-4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate', 'Ajmalicine', 'Ajmalicine', '483-04-5']	352.178693	2.6409600000000006	positive	mcedrug	pluskal_fda_drugs_5005_H10_id
AGBQKNBQESQNJD-SSDOTTSWSA-N	AGBQKNBQESQNJD	O=C(O)CCCCC1CCSS1	O=C(O)CCCC[C@@H]1CCSS1	lipoic acid	['lipoic acid', '1200-22-2', '(R)-lipoic acid', '(R)-5-(1,2-Dithiolan-3-yl)pentanoic acid', '(R)-(+)-1,2-Dithiolane-3-pentanoic acid', '(R)-alpha-Lipoic acid', 'R-(+)-Thioctic acid', '(+)-alpha-Lipoic acid', 'R-alpha-Lipoic acid', 'Thioctic acid d-form', 'D-Thioctic acid', '1,2-Dithiolane-3-pentanoic acid, (3R)-', 'Berlition', 'Thiogamma', 'Lipoec', 'Tiobec', '(R)-1,2-Dithiolane-3-pentanoic acid', 'R-Lipoic acid', '(R)-(+)-lipoic acid', '(R)-6,8-thioctic acid', '5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid', '5-[(3R)-dithiolan-3-yl]pentanoic acid', '(R)-1,2-Dithiolane-3-valeric Acid', '(R)-(+)-Lipoate', 'alpha-(+)-Lipoic acid', '1,2-Dithiolane-3R-pentanoic acid', '(R)-(+)-a-Lipoic acid', '(r)-(+)-alpha-lipoic acid', 'Tioctic Acid', 'R-(+)-Lipoic acid', 'Lipoic acid (Standard)', 'R-LA', 'MFCD01631142', 'VLL71EBS9Z', '(3R)-1,2-Dithiolane-3-pentanoic Acid', 'R-(+)-alpha-Lipoic acid', 'CHEMBL134342', 'Heparlipon', 'CHEBI:30314', 'C8H14O2S2', 'Thioderm', 'Tiobec Retard', 'R-Lipoate', 'Byodinoral 300', 'UNII-VLL71EBS9Z', 'Thioctanoic acid', '(+)-thioctic acid', '(R)-Thioctic Acid', 'R-alpha Lipoic acid', 'ARLIPOIC ACID', '(+)-a-Lipoic acid', 'Thioctic acid, d form', '(y)-alpha-Lipoic Acid', '1,2-Dithiolane-3-pentanoic acid, (R)-', '(+)-|A-Lipoic acid', '(?)-alpha-Lipoic Acid', '(R)-5-(1,2-Dithiolan-3-yl)pentanoicacid', 'SCHEMBL7924', '(+)- alpha -Lipoic acid', 'ARLIPOIC ACID [INN]', 'Lopac0_001129', '(R)-(+)-?-Lipoic Acid', 'GTPL4822', 'DTXSID20152651', 'D-THIOCTIC ACID [WHO-DD]', '.ALPHA.-LIPOIC ACID, D-', 'HMS3263B19', 'THIOCTIC ACID D-FORM [MI]', 'Tox21_501129', 'BDBM50106731', 'HY-18733R', 'LMFA01130001', 's3998', '(+)-1,2-Dithiolane-3-valeric Acid', '(R)-6,8-DITHIOOCTANOIC ACID', 'AKOS015892879', 'AC-8133', 'CCG-205204', 'CS-5076', 'DB00166', 'LP01129', 'SDCCGSBI-0051097.P002', '5-[(3R)-3-dithiolanyl]pentanoic acid', 'NCGC00094396-01', 'NCGC00094396-02', 'NCGC00094396-03', 'NCGC00094396-04', 'NCGC00094396-05', 'NCGC00094396-06', 'NCGC00261814-01', 'AC-11124', 'AS-11009', 'HY-18733', '( inverted question mark)-alpha-Lipoic Acid', 'CS-0694941', 'EU-0101129', 'L0207', 'NS00068623', '(R)-(+)--Lipoic acid;R-(+)-Thioctic acid', 'T 5625', '(R)-(+)-alpha-Lipoic acid, analytical standard', 'EN300-7352963', 'A804416', 'SR-01000076163', '(R)-(+)-1,2-Dithiolane-3-pentanoic acid, 97%', '(R)-(+)-alpha-Lipoic acid, >=98.0% (HPLC)', 'J-004243', 'Q-201824', 'SR-01000076163-1', 'Q27887203', 'Z1269228108', '( inverted question mark)-1,2-Dithiolane-3-pentanoic acid', 'lipoic acid', 'Lipoic acid', '1200-22-2']	206.043522	2.7851000000000017	missing	mcedrug	pluskal_fda_drugs_5005_H10_id
ZVGNESXIJDCBKN-QHKQINGTSA-N	ZVGNESXIJDCBKN	CCc1c(C(=O)OC2C(C)OC(OCC3=CC=CCC(O)C(C)=CC(CC)C(OC4OC(C)(C)C(OC(=O)C(C)C)C(O)C4O)C(C)=CC(C)=CCC(C(C)O)OC3=O)C(OC)C2O)c(O)c(Cl)c(O)c1Cl	CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl	Fidaxomicin	['Fidaxomicin', '[(2R,3S,4S,5S,6R)-6-[[(3E,5E,8S,9Z,11S,12R,13Z,15Z,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate', '873857-62-6', 'Fidaxomicin', 'Fidaxomicin', '873857-62-6']	1056.425221	5.200160000000007	negative	mcedrug	pluskal_fda_drugs_5005_H10_id
IWKXDMQDITUYRK-KUBHLMPHSA-N	IWKXDMQDITUYRK	O=c1nc[nH]c2c1[nH]cc2C1NC(CO)C(O)C1O	O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O	Forodesine hydrochloride	['Forodesine hydrochloride', '284490-13-7', 'Forodesine (hydrochloride)', 'Forodesine HCl', 'BCX-1777', 'BCX-1777 hydrochloride', '6SN82Y9U73', '(-)-7-((2S,3S,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-1,5-dihydro-4H-pyrrolo(3,2-d)pyrimidin-4-one monohydrochloride', '4H-Pyrrolo(3,2-d)pyrimidin-4-one, 7-((2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl)-1,5-dihydro-, monohydrochloride', '7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride', '7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride', 'Immucillin-H hydrochloride', 'UNII-6SN82Y9U73', 'Forodesine hydrochloride [USAN]', 'Forodesine hydrochloride [USAN:JAN]', 'Fodosine Hydrochloride', 'Forodesinehydrochloride', 'CHEMBL550755', 'SCHEMBL1949526', 'SCHEMBL15525350', 'DTXSID90182647', 'Forodesine hydrochloride (JAN/USAN)', 'FORODESINE HYDROCHLORIDE [MI]', 'FORODESINE HYDROCHLORIDE [JAN]', 'AKOS040733186', 'CS-3780', 'FORODESINE HYDROCHLORIDE [MART.]', 'FORODESINE HYDROCHLORIDE [WHO-DD]', 'HY-16209', 'MS-24371', 'D04245', 'F85111', 'Q27265452', '4H-Pyrrolo3,2-dpyrimidin-4-one, 7-(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl-1,5-dihydro-, monohydrochloride', '7-((2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-3H-pyrrolo[3,2-d]pyrimidin-4-(5H)-one hydrochloride', 'Forodesine hydrochloride', 'Forodesine (hydrochloride)', '284490-13-7']	266.101505	-1.60504	both	mcedrug	pluskal_fda_drugs_5005_H10_id
ZCJYUTQZBAIHBS-UHFFFAOYSA-N	ZCJYUTQZBAIHBS	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1	FENTICONAZOLE	['FENTICONAZOLE', '72479-26-6', '1-(2-(2,4-Dichlorophenyl)-2-((4-(phenylthio)benzyl)oxy)ethyl)-1H-imidazole', '1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole', '1-[2-(2,4-Dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]-1H-imidazole', 'Fenticonazole Nitrate-d9', 'QG05NRB077', 'DTXSID7057812', 'CHEBI:83602', 'Fenticonazole (INN)', 'Fenticonazol', 'Fenticonazolum', 'FENTICONAZOLE [INN]', 'Fenticonazole 13C6, d2', 'Fenticonazole [INN:BAN]', '1-[2-(2,4-Dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1H-imidazole', 'Fenticonazol [INN-Spanish]', 'Fenticonazolum [INN-Latin]', 'UNII-QG05NRB077', 'FENTICONAZOLE [MI]', 'SCHEMBL147157', 'FENTICONAZOLE [WHO-DD]', 'CHEMBL1651990', 'DTXCID8031601', 'ZCJYUTQZBAIHBS-UHFFFAOYSA-N', 'AMY32525', 'XCA47926', 'Tox21_113832', 'MFCD00865611', 'AKOS015897483', 'DB13434', 'FD16004', 'HY-W115276', '1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((4-(phenylthio)phenyl)methoxy)ethyl)-', 'NCGC00253713-01', 'NCGC00253713-02', 'AC-15958', 'AS-48904', 'CAS-72479-26-6', 'A9423', 'CS-0172951', 'FT-0660865', 'NS00003631', 'D02582', 'AB01566883_01', 'Q3068413', '1-(3-(5-Nitrofuran-2-yl)-1H-1,2,4-triazol-1-yl)ethanone', '1-(2-(2,4-dichlorophenyl)-2-(4-(phenylthio)benzyloxy)ethyl)-1H-imidazole', '1-(2-(4-(phenylthio)benzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '(+/-)-1-(2,4-DICHLORO-.BETA.-((P-(PHENYLTHIO)BENZYL)OXY)PHENETHYL)IMIDAZOLE', '1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole', '1H-IMIDAZOLE, 1-(2-(2,4-DICHLOROPHENYL)-2-((4-(PHENYLTHIO)PHENYL)METHOXY)ETHYL)-, (+/-)-', 'FENTICONAZOLE NITRATE', '73151-29-8', 'Lomexin', 'Falvin', 'Fenticonazole mononitrate', 'Fenticonazole (Nitrate)', 'REC 15/1476', 'Fenticonazole nitrate [USAN]', 'Rec 15-1476', '8V4JGC8YRF', 'CHEBI:83606', 'alpha-(2,4-Dichlorophenyl)-beta,N-imidazolylethyl-4-phenylthiobenzyl ether nitrate', '(+-)-1-(2,4-Dichloro-beta-((p-(phenylthio)benzyl)oxy)phenethyl)imidazole mononitrate', '1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid', '1-(2-(2,4-dichlorophenyl)-2-((4-(phenylthio)benzyl)oxy)ethyl)-1H-imidazole nitrate', 'Fenticonazole nitrate (USAN)', 'Fenticonazole nitrate 100 microg/mL in Acetonitrile', 'Lomexin Nitrate', 'EINECS 277-302-6', 'UNII-8V4JGC8YRF', 'Gynoxin', 'Fenticonazolnitrat', 'Lomexin (TN)', 'TX 15338', '1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole; nitric acid', 'Rec-151476B free base', 'SCHEMBL362708', 'CHEMBL2107703', 'DTXSID30993890', 'Rec-151476', 'BCPP000232', 'HMS3655J11', 'BCP26349', 'HY-B0359', 'AC-426', 'MFCD00941391', 's2031', 'FENTICONAZOLE MONONITRATE [MI]', 'FENTICONAZOLE NITRATE [MART.]', 'AKOS015855521', 'FENTICONAZOLE NITRATE [WHO-DD]', 'BCP9000681', 'CCG-269839', '1-(2-(2,4-Dichlorophenyl)-2-((4-(phenylthio)phenyl)methoxy)ethyl)-1H-imidazolium nitrate', '1-(2-(2,4-dichlorophenyl)-2-((4-phenylsulfanylphenyl)methoxy)ethyl)imidazole nitrate', 'Imidazole, 1-(2,4-dichloro-beta-(p-(phenylthio)benzyloxy)phenethyl)-, nitrate', 'REC-15/1476', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((4-(phenylthio)phenyl)methoxy)ethyl)-, (+-)-, mononitrate', 'AS-18687', '2,2,3,3,4,5-HEXACHLOROBIPHENYL', 'FENTICONAZOLE NITRATE [EP MONOGRAPH]', 'F1008', 'FT-0630820', 'FT-0654253', 'SW219219-1', 'D02583', 'A837734', 'Q27157007', '1-(2-(2,4-dichlorophenyl)-2-(4-(phenylthio)benzyloxy)ethyl)-1H-imidazole nitrate', '1-[2-(2,4-dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]imidazole; nitric acid', '(+/-)-1-(2,4-DICHLORO-.BETA.-((P-(PHENYLTHIO)BENZYL)OXY)PHENETHYL)IMIDAZOLE MONONITRATE', '1H-IMIDAZOLE, 1-(2-(2,4-DICHLOROPHENYL)-2-((4-(PHENYLTHIO)PHENYL)METHOXY)ETHYL)-, (+/-)-, MONONITRATE', 'Nitric acid--1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1H-imidazole (1/1)', 'rac-1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole nitrate', 'FENTICONAZOLE', 'Fenticonazole (Nitrate)', '73151-29-8']	454.06734	6.973760000000006	positive	mcedrug	pluskal_fda_drugs_5005_H10_id
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N	ZAVGJDAFCZAWSZ	O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	HYDROXYFASUDIL	['HYDROXYFASUDIL', '105628-72-6', 'Hydroxy-Fasudil', 'HA-1100', '1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine', '5-((1,4-Diazepan-1-yl)sulfonyl)isoquinolin-1(2H)-one', '5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one', 'FASUDIL IMPURITY 5', 'EYH4AU7P63', '5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one', 'CHEMBL1233300', 'HA 1100', 'HYDROXYFASUDIL;5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one', '5-[(1,4-Diazepan-1-yl)sulfonyl]isoquinolin-1(2H)-one', '2erz', '2etk', 'Hydroxyfasudil free base', 'Hydroxyfasudil free base?', 'UNII-EYH4AU7P63', 'Hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-1H-1,4-diazepine', 'Hydroxyfasudil; HA-1100', 'SCHEMBL123699', 'BDBM14031', 'DTXSID00147222', 'BCP29679', 'EX-A1499', 'BDBM50027431', 'MFCD01752417', 'NSC800768', 'AKOS015901259', 'CS-1599', 'DB04707', 'NSC-800768', '1H-1,4-Diazepine, hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-', 'SMP2_000084', 'NCGC00161406-01', 'NCGC00161406-02', 'NCGC00390704-02', 'AC-36853', 'AS-73041', 'HY-13911', 'SY345499', 'NS00071000', '5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol', 'A903986', '5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1(2H)-one', 'BRD-K77793136-003-01-4', 'BRD-K77793136-003-02-2', 'Q27095449', '5-(1,4-DIAZEPAN-1-YLSULFONYL)-1(2H)-ISOQUINOLINONE', '1(2H)-ISOQUINOLINONE, 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL)-', '1-[(1,2-Dihydro-1-oxo-5-isoquinolinyl)sulfonyl]hexahydr o-1H-1,4-diazepine hydrochloride', 'Hydroxyfasudil (hydrochloride)', '155558-32-0', 'HYDROXYFASUDIL', 'Hydroxyfasudil (hydrochloride)', '155558-32-0']	307.099062	0.8755599999999997	both	mcedrug	pluskal_fda_drugs_5005_H10_id
FUSNMLFNXJSCDI-UHFFFAOYSA-N	FUSNMLFNXJSCDI	Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1	Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1	tolnaftate	"['tolnaftate', '2398-96-1', 'Tolnaphthate', 'Tinactin', 'Tonoftal', 'Sporiline', 'Tolsanil', 'Dermoxin', 'Tinaderm', 'Aftate', 'Focusan', 'Pitrex', 'Tinavet', 'Naphthiomate T', 'Chinofungin', 'Phytoderm', 'Timoped', 'Fungistop', 'HI-Alazin', 'Tolnaftato', 'Tolnaftatum', 'Separin', 'Sorgoa', 'Tritin', 'Sch 10144', 'O-2-Naphthyl m,N-dimethylthiocarbanilate', 'Dungistop', 'Tniaderm', 'Naphthiomate-T', 'Hi-alarzin', '2-Naphthyl N-methyl-N-(3-tolyl)thionocarbamate', 'Tolnaftatum [INN-Latin]', 'Tolnaftato [INN-Spanish]', 'm,N-Dimethylthiocarbanilic acid O-2-naphthyl ester', 'Prestwick_472', 'Methyl (3-methylphenyl)carbamothioic acid O-2-naphthalenyl ester', 'Carbamothioic acid, methyl(3-methylphenyl)-, O-2-naphthalenyl ester', ""Dr. Scholl's athlete's foot spray"", 'O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate', 'NSC 233648', 'Carbanilic acid, m,N-dimethylthio-, O-2-naphthyl ester', 'Carbanilic acid, N,m-dimethylthio-, O-2-naphthyl ester', 'EINECS 219-266-6', 'UNII-06KB629TKV', 'NSC-233648', 'BRN 2752620', '06KB629TKV', 'CHEBI:9620', 'MLS000028526', 'DTXSID3042477', 'N-methyl-N-(3-methylphenyl)-1-naphthalen-2-yloxy-methanethioamide', 'O-Naphthalen-2-yl N-Methyl-N-(3-Methylphenyl)Thiocarbamate', 'MFCD00056611', 'O-naphthalen-2-yl methyl(m-tolyl)carbamothioate', 'SCH-10144', 'O-2-naphthyl methyl(3-methylphenyl)carbamothioate', 'N-methyl-N-(3-methylphenyl)-1-(naphthalen-2-yloxy)methanethioamide', 'SMR000058288', 'DTXCID1022477', 'Tolnaftato [DCIT]', 'NSC233648', 'Tolnaftate [USAN:USP:INN:BAN:JAN]', 'NCGC00016610-01', 'Methyl-(3-methylphenyl)carbamothioic acid O-2-naphthyl ester', 'Tinavet (Veterinary)', 'Genaspore cream', 'Tinactin powder', 'CAS-2398-96-1', 'Tinactin cream', 'Pitrex cream', 'Tolnaftatum (INN-Latin)', 'Tolnaftato (INN-Spanish)', 'Carbamothioic acid, N-methyl-N-(3-methylphenyl)-, O-2-naphthalenyl ester', 'TOLNAFTATE (MART.)', 'TOLNAFTATE [MART.]', 'TOLNAFTATE (USP-RS)', 'TOLNAFTATE [USP-RS]', 'Zeasorb-AF powder', 'Tinactin (TN)', 'Separin (TN)', 'Tinactin plus powder', 'Ting antifungal cream', 'NP-27 Powder', 'Ting antifungal powder', 'TOLNAFTATE (EP MONOGRAPH)', 'TOLNAFTATE [EP MONOGRAPH]', 'NP-27 Cream', 'Tinactin aerosol liquid', 'Tinactin aerosol powder', 'NP-27 Spray Powder', 'TOLNAFTATE (USP MONOGRAPH)', 'TOLNAFTATE [USP MONOGRAPH]', 'Tinactin jock itch cream', 'Aftate for jock itch gel', 'Tolnaftate (USAN:USP:INN:BAN:JAN)', 'Tinactin plus aerosol powder', 'Ting antifungal spray liquid', 'Ting antifungal spray powder', ""Aftate for athlete's foot gel"", 'TOLNAFRATE', 'Tinactin jock itch spray powder', 'Tinactin jock itch aerosol powder', 'SR-01000003084', 'Aftate for jock itch sprinkle powder', 'tolnoftate', 'Tolmaftate', 'Absorbine', 'Fungifoam', 'O-2-Naphthyl N,N-dimethylthiocarbanilate', 'Tineacide', 'Tolnafate', 'meijerantifungal', 'TolnaftateD', 'Aftate for jock itch aerosol spray powder', 'ProClearz', 'Targetantifungal', 'Sanafitil Crema', 'sunmarkantifungal', 'Tolnaftate Oil', 'Conazolantifungal', 'Fungus Relief', 'Tinactin antifungal deodorant powder aerosol', 'Tolnaftate serum', 'Tolnaftate; O-Naphthalen-2-yl methyl(3-methylphenyl)carbamothioate', 'Nail Renew', 'Silka Antifungal', 'TM-Tolnaftate', 'Tolnaftate Spray', 'Winco Antifungal', 'Molecular AF', 'Micotrin AL', 'Nail Renu', 'Clarus Antifungal', 'Hi Vetic', 'Mycozyl AL', 'Novonail Solution', 'Ongo-Fin', 'TinactinAntifungal', 'Tolnafi-AL', 'Smooth AF', 'Dg Athletes Foot', 'Jock Itch Powder', 'Bengama Antifungal', 'Bengama-Tolnaftate', 'Careall Tolnaftate', 'Formula 3', 'Fungablend 10', 'Tolnaftate 1%', 'antifungalfoot care', 'KERACTILPlus', 'TM-Tolnaftate LR', 'Gadaderm Antifungal', 'O-2-Naphthyl methyl(3-methylphenyl)thiocarbamate', 'Villimed Antifungal', 'Equate Liquid Foot', 'Toe Area Treatment', 'TolnaftateAntifungal', 'Tinavet Cream 1%', 'Athlete Foot Powder', 'Fungal Nail Renewal', 'Micomitin Antifungal', 'Walgreens Tolnaftate', 'HC Max Hongo Cura', 'Homehealth Antifungal', 'Tolnaftate Antifungal', 'up and up antifungal', 'CANESPIES', 'Equate Athletes Foot', 'MIRACURE', 'Formula 7 THEGEL', 'HC Max Anti Fungal', 'HC Max Anti-Fungal', 'Dr. Gs Clear Nail', 'Tolnaftate Cream 1%', 'FLAWLESS NAILS', 'FUNGINIX AF', 'HONGOSAN DSP', 'Family Care Tolnaftate', 'Opti-Nail 2-in-1', 'Winco Foods Tolnaftate', 'Athletes FootAntifungal', 'Derman antifungal cream', 'Antifungal Liquid Spray', 'Antifungal Powder Spray', 'Antifungal Spray Liquid', 'Flexitol Medicated Foot', 'Foot and Sneaker Spray', 'Spectrum_000963', 'Tolnaftate Powder Spray', 'Walgreens Athletes Foot', 'Rite Aid Athletes Foot', 'Western FamilyAntifungal', 'Formula 7-The Solution', 'TOLNAFTATE [MI]', 'Dg Health Athletes Foot', 'Foot Odor Control Spray', 'Personal Care Antifungal', 'Xtracare Antifungal Foot', 'TOLNAFTATE [INN]', 'TOLNAFTATE [JAN]', 'Foot Odor Control Powder', 'Forticept Antifungal Balm', 'Fungi Nail Toe and Foot', 'Lotrimin Daily Prevention', 'Opera_ID_1698', 'Prestwick0_000070', 'Prestwick1_000070', 'Prestwick2_000070', 'Prestwick3_000070', 'Quality Choice Antifungal', 'Spectrum2_000950', 'Spectrum4_000360', 'Spectrum5_001000', 'BlistexOdor-Eaters Powder', 'SKINHEAL ANTIFUNGAL', 'TOLNAFTATE [INCI]', 'TOLNAFTATE [USAN]', 'CVS Health Athletes Foot', 'Aftate Athlete Foot Cream', 'Bio-scriptives Extreme AF', 'Family Wellness Tolnaftate', 'Odor Control Powder Spray', 'TheraCare Antifungal Cream', 'TOLNAFTATE [VANDF]', 'Athlete Foot 2 Way Spray', 'HC Max For Athletes Foot', 'Relispray Antifungal Liquid', 'cid_5510', 'NATUREPLEX TOLNAFTATE', 'SCHEMBL3520', 'TopCareTolnaftate Antifungal', 'Cidacin Antifungal Treatment', 'Foot Works HealthyAntifungal', 'Fungi Nail Anti-Fungal Pen', 'Leader Antifungal Tolnaftate', 'Meijer Athletes Foot Liquid', 'Nailene Antifungal Treatment', 'Rugby Tolnaftate 1% Powder', 'Tolcylen Antifungal Solution', 'Kerasal Athletes Foot powder', 'TOLNAFTATE [WHO-DD]', 'Atopalm Tolnaftate Antifungal', 'Fungicure Anti-Fungal Liquid', 'BSPBio_000259', 'HC MAX FOR JOCK ITCH', 'KBioGR_000799', 'KBioSS_001443', 'ANTIFUNGALFor Athletes Foot', 'Dr Canuso Fungal Nail Eraser', 'Lotrimin Daily Prevention Deo', 'MLS001146910', 'O-(2-naphthyl) N-methyl-N-(m-tolyl)carbamothioate', 'CHEMBL83668', 'DivK1c_000334', 'SPECTRUM1500583', 'Terpenicol Antifungal Solution', 'Dr. Canuso Foot Repair Serum', 'Dr. Luke Fungal Nail Renewal', 'First Aid Antifungal Medicated', 'SPBio_000920', 'SPBio_002180', 'Up and Up Soothing Antifungal', 'AVON HeXashield Athletes Foot', 'Woodwards Mycocide Clinical NS', 'Antifungal Cream Tolnaftate 1%', 'BPBio1_000285', 'CLARUS AC Antifungal Solution', 'Dermatool Fungal Nail Treatment', 'Foot Odor Control Powder Spray', 'Foot Odor Control Spray Powder', 'Tolnaftate (JP17/USP/INN)', 'TOLNAFTATE [GREEN BOOK]', 'CR-371059 Tolnaftate 1%', 'Defense Antifungal Medicated Bar', 'Smart Sense Tolnftate Antifungal', 'Thera plus Antifungal Tolnaftate', 'BDBM39349', 'DERMATOOL Fungal Nail Solution', 'HMS501A16', 'KBio1_000334', 'KBio2_001443', 'KBio2_004011', 'KBio2_006579', 'Tolnaftate for system suitability', 'D01AE18', 'Smart Sense Tolnaftate Antifungal', 'Meijer Athletes Foot Liquid Spray', 'NINDS_000334', 'Tolnaftate Cream 1% ANTIFUNGAL', 'Tolnaftate Powder Spray Talc Free', 'Tolnaftate Powder Spray-Talc Free', 'Antifungal Continuous Liquid Spray', 'Antifungal Liquid Maximum Strength', 'GoodSense Athletes Foot Antifungal', 'HMS1568M21', 'HMS1921E21', 'HMS2092O05', 'HMS2095M21', 'HMS2231O21', 'HMS3373P10', 'HMS3655D15', 'HMS3712M21', 'LUCKY SUPER SOFT ANTIFUNGAL', 'Maximum Strength Antifungal Liquid', 'Meijer Antifungal Tolnaftate Cream', 'Pharmakon1600-01500583', 'Signature Athletes Foot Antifungal', 'AVON HeXashield Athletes FootCream', 'Derman Antifungal Powder Tolnaftate', 'PHYTOZINE RINGWORM TREATMENT', 'Premier Value Tolnaftate Antifungal', 'AMY23403', 'BCP12071', 'FUNGINIX JOCK ITCH TREATMENT', 'HY-B0370', 'CR-371059 Tolnaftate 1% Cream', 'Quality Choice Tolnaftate Antifungal', 'Tox21_110521', 'Tox21_301363', 'CVS Health Antifungal Anthletes Foot', 'Kiss Fungi-GoneAnti-fungal Treatment', 'N-Methyl-(3-methylphenyl)-carbamothioic acid, O-2-naphthalenyl ester', 'NATUREPLEX TOLNAFTATEANTIFUNGAL', 'NSC757355', 's2058', 'Athletes Foot Antifungal Liquid Spray', 'GoodSense Powder Jock Itch Antifungal', 'Tolnaftate Athletes Foot Powder Spray', 'AKOS005111014', 'FUNGISOLVE TOLNAFTATE ANTIFUNGAL', 'Kerasal for Athletes Foot Silky Clear', 'Tox21_110521_1', 'AC-5548', 'CCG-212827', 'DB00525', 'KS-5115', 'NSC-757355', 'IDI1_000334', 'Signature Care Athletes Foot Antifungal', 'Antifungal Powder Spray with Baking Soda', 'NCGC00016610-02', 'NCGC00016610-03', 'NCGC00016610-04', 'NCGC00016610-05', 'NCGC00016610-07', 'NCGC00016610-08', 'NCGC00023506-03', 'NCGC00255761-01', 'First Aid Antifungal Medicated Cream 1oz', 'SY052307', 'Carbamothioic acid, O-2-naphthalenyl ester', 'SBI-0051538.P002', 'Antifungal TolnaftateLiquid Continuous Spray', 'Gold Mountain Beauty Fungal Nail Eliminator', 'Gold Mountain Beauty Intensive Repair Serum', 'Maximum Strength Anti Fungal Tolnaftate 1%', 'AB00052111', 'FT-0603605', 'NS00000538', 'SW196682-3', 'T3059', 'Tolnaftate Jock Itch Powder Spray Talc Free', 'Tolnaftate Jock Itch Powder Spray-Talc Free', 'Dr. Scholls Instant Cool Athletes Foot Wipes', 'First Aid Antifungal Medicated Cream 0.5 Oz', 'Premier Solutions Antifungal Tolnaftate Liquid', 'Premier Solutions Antifungal Tolnaftate Powder', 'Signature Care Antifungal Cream Tolnaftate 1%', 'Barielle Fungus Rx Maximum Strength Anti-fungal', 'D00381', 'H10435', 'O-naphthalen-2-ylmethyl(m-tolyl)carbamothioate', 'Walgreens Maximum Strength Jock Itch Antifungal', 'Wick Storm Tea Tree Antifungal Foot Body Wash', '0-2-NAPHTHYL M,N-DIMETHYLTHIOCARBANILATE', 'AB00052111_17', 'AB00052111_18', 'LUCKY SUPER SOFT ANTIFUNGALFor Athletes Foot', 'Meijer Maximum Strength Anthletes foot Antifungal', 'Meijer Maximum Strength Athletes Foot Antifungal', 'Tolnaftate Athletes Foot Powder Spray Talc Free', 'A817026', 'Antifungal Athlete Foot Cream to Powder Tolnaftate', 'EN300-18386589', 'O-(naphthalen-2-yl) methyl(m-tolyl)carbamothioate', 'PHYTOZINE RINGWORM TREATMENTMAXIMUM STRENGTH', 'Q415238', 'Carbanilic acid,m-dimethylthio-, O-2-naphthyl ester', 'Carbanilic acid,N-dimethylthio-, O-2-naphthyl ester', 'Meijer Maximum Strength Jock Itch Relief Antifungal', 'SR-01000003084-2', 'SR-01000003084-4', 'W-107363', 'BRD-K44273375-001-04-5', 'BRD-K44273375-001-14-4', 'BRD-K44273375-001-23-5', 'O-(2-Naphthyl) methyl(3-methylphenyl)thiocarbamate #', 'Z2065671220', 'Methyl(3-methylphenyl)carbamothioic Acid O-2-Naphthyl Ester', 'N-methyl-N-(m-tolyl)thiocarbamic acid O-(2-naphthyl) ester', 'ProClearzMaximum Strength Fungal Shield Brush-on Antifungal', 'SmartSense Maximum Strength Athletes Foot Relief antifungal', 'Tolnaftate, European Pharmacopoeia (EP) Reference Standard', 'Barielle Professional Maximum Strength Fungus Rx Antifungal Pro', 'CARBANILIC ACID, M,N-DEMETHYLTHIO-, 0-2-NAPHTHYL ESTER', 'Dr. Scholls Instant Cool Athletes foot treatment with Menthol', 'O-Naphthalen-2-yl  N-methyl-N-(3-methylphenyl)thiocarbamate', 'Proclearz Maximum Strength Fungal Shield Brush-ON Antifungal', 'Signature Black Bottle Tea Tree Antifungal Foot and Body Wash', 'Tolnaftate, United States Pharmacopeia (USP) Reference Standard', 'CARBAMOTHIOIC ACID, METHYL(3-METHYLPHENYL)-,0-2-NAPHTHALENYL ESTER', 'Good Neighbor Pharmacy Maximum Strength Athletes Foot Relief Antifungal', 'methyl-[3-methyl-2-(2-naphthyl)phenyl]carbamothioic S-acid;Tolnaftate', 'N-methyl-N-(3-methylphenyl)carbamothioic acid O-(2-naphthalenyl) ester', 'Tolnaftate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Tinactin pound>>Tinaderm pound>>Aftate pound>>NP-27 pound>>NP 27 pound>> NP27', 'Tolnaftate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'tolnaftate', 'Tolnaftate', '2398-96-1']"	307.103085	3.6221700000000014	positive	mcedrug	pluskal_fda_drugs_5005_H11_id
HWXIGFIVGWUZAO-UHFFFAOYSA-N	HWXIGFIVGWUZAO	Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O	Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O	DOXOFYLLINE	"['DOXOFYLLINE', '69975-86-6', 'Doxophylline', 'Ansimar', 'Dioxyfilline', 'Ventax', 'Maxivent', 'ABC 12/3', 'Synasma', '7-(1,3-Dioxolan-2-ylmethyl)theophylline', 'MFCD00865218', 'MPM23GMO7Z', 'NSC-759645', 'DTXSID7022968', 'ABC-12/3', '1H-Purine-2,6-dione, 7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-', '7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'NCGC00159330-02', '7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione', '7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'DTXCID002968', 'Doxofilina', 'Doxofyllinum', 'Doxofylline [USAN:INN]', 'Doxofilina [INN-Spanish]', 'Doxofyllinum [INN-Latin]', '7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'CAS-69975-86-6', 'SR-01000789760', 'EINECS 274-239-6', 'UNII-MPM23GMO7Z', 'BRN 0561195', ""2-(7'-Theophyllinemethyl)-1,3-dioxolane"", 'Doxofylline,(S)', 'Maxivent (TN)', ""2-(7'-Teofillinmetil)-1,3-diossolano [Italian]"", '7UH', ""2-(7'-Teofillinmetil)-1,3-diossolano"", 'DOXOFYLLINE [MI]', 'DOXOFYLLINE [INN]', 'Doxofylline (USAN/INN)', 'DOXOFYLLINE [USAN]', 'Theophylline, 7-(1,3-dioxolan-2-ylmethyl)-', '1H-Purine-2,6-dione, 3,7-dihydro-7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-', '7-(1,3-Dioxolon-2-ylmethyl)-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-purindion', 'DOXOFYLLINE [MART.]', 'SCHEMBL37963', 'DOXOFYLLINE [WHO-DD]', '5-26-14-00120 (Beilstein Handbook Reference)', 'MLS001214637', 'CHEMBL1527608', 'CHEBI:94714', 'Doxofylline, >=98% (HPLC)', 'HMS2090E04', 'HMS2877P10', 'HMS3652H03', 'HMS3714M21', 'HMS3885B09', 'Pharmakon1600-01502358', 'ABC-1213', 'BCP12155', 'HY-B0004', 'Tox21 111577', 'Tox21_111577', 'DO-309', 'NSC759645', 's4164', '7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione', 'AKOS005535592', 'Tox21_111577_1', 'AC-3492', 'CCG-213050', 'CS-8019', 'DB09273', 'DS-7424', 'NSC 759645', 'NCGC00159330-03', 'NCGC00159330-04', 'NCGC00159330-10', 'BD164389', 'SMR000543614', 'SY053230', 'D4302', 'FT-0630792', 'NS00036989', 'SW199176-2', 'D03898', 'D90272', 'AB00828111-06', 'AB00828111_07', 'AB00828111_08', 'A836720', 'L001990', 'Q425887', '7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethylxanthine', 'SR-01000789760-2', 'SR-01000789760-3', '7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-1H-purine-2,6-dione', 'Doxofylline, United States Pharmacopeia (USP) Reference Standard', '7-[(1,3-dioxolan-2-yl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'DOXOFYLLINE', 'Doxofylline', '69975-86-6']"	266.101505	0.1779599999999996	positive	mcedrug	pluskal_fda_drugs_5005_H11_id
FYMHQCNFKNMJAV-HOTGVXAUSA-N	FYMHQCNFKNMJAV	N#Cc1c2c(cc(F)c1N1CC3NCCOC3C1)c(=O)c(C(=O)O)cn2C1CC1	N#Cc1c2c(cc(F)c1N1C[C@@H]3NCCO[C@H]3C1)c(=O)c(C(=O)O)cn2C1CC1	Finafloxacin	['Finafloxacin', '209342-40-5', 'Xtoro', 'gastrochinolon', 'gastroquinolone', 'D26OSN9Q4R', 'Finafloxacin [INN]', 'AL-60371', 'CHEBI:85176', 'UNII-D26OSN9Q4R', 'DTXSID10175096', 'Finafloxacin (INN)', '8-cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'AL60371', 'BAY35-3377', '(-)-8-Cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)-1,4-oxazin-6(2H)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '3-Quinolinecarboxylic acid, 8-cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b]-1,4-oxazin-6(2H)-yl]-1,4-dihydro-4-oxo-', '7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid', 'finafloxacine', 'finafloxacino', 'finafloxacinum', '3-Quinolinecarboxylic acid, 8-cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)-1,4-oxazin-6(2H)-yl)-1,4-dihydro-4-oxo-', '8-Cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)(1,4)oxazin-6(2H)-yl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '8-cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)(1,4)oxazin-6(2H)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '8-Cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '8-cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Xtoro (TN)', 'FINAFLOXACIN [MI]', 'FINAFLOXACIN [WHO-DD]', 'SCHEMBL1002869', 'CHEMBL1908370', 'DTXCID5097587', 'GTPL10809', 'FYMHQCNFKNMJAV-HOTGVXAUSA-N', 'FINAFLOXACIN [ORANGE BOOK]', 'BCP23882', 'Xtoro;7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid', 'AKOS027422437', 'CS-5557', 'DB09047', 'NCGC00510315-02', '(-)-8-Cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)-1,4-oxazin-6(2H)-yl)-4-oxo-1', 'AC-29291', 'HY-13451', 'MS-26731', 'NS00069716', 'D10575', 'EN300-18167156', 'Q21011229', '3-Quinolinecarboxylic acid,8-cyano-1-cyclopropyl-6-fluoro-7-[(4as,7as)-hexahydropyrrolo[3,4-b]-1,4-oxazin-6(2H)-yl]-1,4-dihydro-4-oxo-', '7-[(4aS, 7aS)-3, 4, 4a, 5, 7, 7a-hexahydro-2H-pyrrolo[3, 4-b][1, 4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid', '7-[(4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '8-cyano-1-cyclopropyl-6-fluoro-7-((1S,6S)-2-oxa-5,8-diazabicyclo[4.3.0]non-8-yl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', '8-Cyano-1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydropyrrolo(3,4-b)-1,4-oxazin-6(2H)-yl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'Finafloxacin', 'Finafloxacin', '209342-40-5']	398.139033	1.20382	positive	mcedrug	pluskal_fda_drugs_5005_H11_id
SPMVMDHWKHCIDT-UHFFFAOYSA-N	SPMVMDHWKHCIDT	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)c2cc1OC	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)c2cc1OC	Tivozanib	"['Tivozanib', '475108-18-0', 'AV-951', 'Tivozanib (AV-951)', 'KRN-951', 'AV 951', 'AV951', '1-(2-Chloro-4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-3-(5-methylisoxazol-3-yl)urea', 'KRN951', 'KIL8951', 'KRN 951', 'Kil-8951', ""N-[2-CHLORO-4-[(6,7-DIMETHOXY-4-QUINOLYL)OXY]PHENYL]-N'-(5-METHYL-3-ISOXAZOLYL)UREA"", 'AV951 cpd', 'UNII-172030934T', 'CHEMBL1289494', 'AV-951;KRN951', 'VEGFR Tyrosine Kinase Inhibitor IV', '1-(2-CHLORO-4-(6,7-DIMETHOXYQUINOLIN-4-YLOXY)PHENYL)-3-(5-METHYLISOXAZOL-3-YL)UREA', '172030934T', ""Urea, N-(2-chloro-4-((6,7-dimethoxy-4-quinolinyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)-"", '1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-(5-methyl-1,2-oxazol-3-yl)urea', ""N-(2-Chloro-4-((6,7-dimethoxy-4-quinolyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)urea"", ""N-(2-CHLORO-4-((6,7-DIMETHOXYQUINOLIN-4-YL)OXY)PHENYL)-N'-(5-METHYLISOXAZOL-3-YL)UREA"", 'Tivozanib [USAN]', 'ASP-4130', 'Tivozanib [USAN:INN]', 'tivozanibum', 'C22H19ClN4O5', '4ase', ""N-{2-Chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl}-N'-(5-methyl-3-isoxazolyl)urea"", 'AV9', 'AV-951,Tivozanib', 'Tivozanib(AV-951)', 'TIVOZANIB [INN]', 'Tivozanib (USAN/INN)', 'TIVOZANIB [WHO-DD]', 'MLS006011287', 'SCHEMBL172883', 'GTPL6058', 'CHEBI:91327', 'DTXSID20963865', 'EX-A472', 'L01XE34', 'SPMVMDHWKHCIDT-UHFFFAOYSA-N', 'HMS3229O09', 'HMS3244C19', 'HMS3244C20', 'HMS3244D19', 'HMS3265A11', 'HMS3265A12', 'HMS3265B11', 'HMS3265B12', 'HMS3654G22', 'HMS3745C05', 'AMY39975', 'BCP01980', 'BDBM50331095', 'MFCD15146788', 'NSC758007', 'NSC800952', 's1207', 'AKOS022177607', 'AV951 (KRN951, TIVOZANIB)', 'BCP9000343', 'CCG-206805', 'CS-0103', 'DB11800', 'EX-8600', 'NSC-758007', 'NSC-800952', 'PB28569', '1-(2-Chloro-4-((6,7-dimethoxyquinolin-4-yl)-oxy)phenyl)-3-(5-methylisoxazol-3-yl)urea', '1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea', 'NCGC00249390-01', 'NCGC00249390-05', 'NCGC00249390-12', 'AC-24702', 'AS-16997', 'BT160380', 'HY-10977', 'SMR004703037', 'FT-0700315', 'NS00068487', 'SW219364-1', 'A24970', 'D09683', 'EN300-18167318', 'J-502964', 'Q7810457', 'BRD-K53414658-001-01-7', ""N-{2-Chloro-4-[(6,7-dimethoxy-4-quinolyl)-oxy]phenyl}-N'-(5-methyl-3-isoxazolyl)urea"", '1-(2-chloro-4-(6,7-dimethoxyquinolin-4-yloxy)phenyl)-3-(5-methylisoxazol-3-yl)urea;AV-951', '1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea', 'TIVOZANIB HYDROCHLORIDE', 'Tivozanib HCl hydrate', '682745-41-1', 'Tivozanib hydrochloride hydrate', 'UNII-8A9H4VK35Z', 'fotivda', '8A9H4VK35Z', 'Tivozanib hydrochloride [USAN]', 'Tivozanib hydrochloride monohydrate', 'Tivozanib monohydrochloride monohydrate', 'Tivozanib (hydrochloride hydrate)', 'Tivozanib hydrochloride (USAN)', '1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride', ""Urea,N-[2-chloro-4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(5-methyl-3-isoxazolyl)-, monohydrochloride, monohydrate"", 'Clorhidrato de tivozanib', 'Cloridrato de Tivozanibe', 'tivozanib hydrate hydrochloride', 'CHEMBL2105756', 'SCHEMBL21174286', 'HY-10977A', '(TIVOZANIB HYDROCHLORIDE HYDRATE', 'TIVOZANIB HYDROCHLORIDE [WHO-DD]', 'AC-37190', 'MS-29455', 'CS-0069958', 'TIVOZANIB HYDROCHLORIDE [ORANGE BOOK]', 'D10190', 'Tivozanib hydrochloride Chlorhydrate de tivozanib', 'TIVOZANIB HYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'Q27270104', ""UREA, N-(2-CHLORO-4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N'- (5-METHYL-3-ISOXAZOLYL)-, HYDROCHLORIDE, HYDRATE (1:1:1)"", ""UREA, N-(2-CHLORO-4-((6,7-DIMETHOXY-4-QUINOLINYL)OXY)PHENYL)-N'-(5-METHYL-3-ISOXAZOLYL)-, HYDROCHLORIDE, HYDRATE (1:1:1)"", 'Tivozanib', 'Tivozanib (hydrochloride hydrate)', '682745-41-1']"	454.104397	2.544130000000001	both	mcedrug	pluskal_fda_drugs_5005_H11_id
HEFNNWSXXWATRW-JTQLQIEISA-N	HEFNNWSXXWATRW	CC(C)Cc1ccc(C(C)C(=O)O)cc1	CC(C)Cc1ccc([C@H](C)C(=O)O)cc1	(S)-(+)-Ibuprofen	['(S)-(+)-Ibuprofen', 'DEXIBUPROFEN', '51146-56-6', '(S)-Ibuprofen', '(S)-2-(4-Isobutylphenyl)propanoic acid', 'S(+)-Ibuprofen', '(S)-(+)-2-(4-Isobutylphenyl)propionic acid', 'Seractil', 's-ibuprofen', 'd-Ibuproten', '(+)-(S)-p-Isobutylhydratropic acid', '(S)-(+)-4-Isobutyl-alpha-methylphenylacetic acid', 'Dexibuprofen (free acid)', 'S-(+)-ibuprofen', '(2S)-2-(4-isobutylphenyl)propanoic acid', 'MFCD00069289', 'CHEMBL175', 'NSC-759814', '671DKG7P5S', 'DTXSID9048724', 'CHEBI:43415', '51146-56-6 (free acid)', '(S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid', 'NCGC00016861-05', '(S)-2-(4-Isobutylphenyl)propionic acid', '(S)-2-(4-isobutyl-phenyl)-propionic acid', 'CAS-51146-56-6', 'S-(+)-2-(4-Isobutylphenyl)propionic acid', '(+)-Ibuprofen', 'Dexibuprofene', 'Dexibuprofeno', 'Dexibuprofenum', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (S)-', 'SMR000326688', 'Dexibuprofene [INN-French]', 'Dexibuprofenum [INN-Latin]', 'UNII-671DKG7P5S', 'Dexibuprofeno [INN-Spanish]', 'Atriscal', 'Dolomin', 'DexOptifen', 'd-Ibuprofen', 'Maxibufen Syr', 'Dexibuprofen [USAN:INN:BAN]', 'Maxibufen ER', 'ibuprofen-(S)', '(+)-Ibuprophen', '(2S)-2-[4-(2-Methylpropyl)phenyl]propionic acid; (S)-(+)-4-Isobutyl-alpha-methylphenylacetic acid; (S)-(+)-2-(4-Isobutylphenyl)propionic acid', '(s)(+)ibuprofen', 'S (+) Ibuprofen', '(s)(+) ibuprofen', '(+)-(S)-Ibuprofen', '(S)-(-)-Ibuprofen', 'Lopac-I-106', 'Prestwick0_000907', 'Prestwick1_000907', 'Prestwick2_000907', 'Prestwick3_000907', 'Lopac-I-4883', 'Dexibuprofen (USAN/INN)', 'DEXIBUPROFEN [INN]', 'DEXIBUPROFEN [USAN]', 'Lopac0_000654', 'SCHEMBL43531', 'BSPBio_000754', 'DEXIBUPROFEN [MART.]', 'MLS001066327', 'MLS001335879', 'MLS001335880', 'DEXIBUPROFEN [WHO-DD]', 'SPBio_002953', 'BPBio1_000830', 'DTXCID6028650', 'HEFNNWSXXWATRW-JTQLQIEISA-N', 'HMS1570F16', 'HMS2097F16', 'HMS2231C07', 'HMS3262C09', 'HMS3714F16', 'Pharmakon1600-01502363', 'Tox21_113141', 'Tox21_500654', 'BDBM50169047', 'HY-78131A', 'NSC759814', 'AKOS015890528', 'AKOS015994628', 'CCG-204740', 'CS-1393', 'DB09213', 'HS-0088', 'LP00654', 'NSC 759814', 'SDCCGSBI-0050633.P002', '(S)-2-(p-Isobutylphenyl)propionic acid', 'NCGC00015529-01', 'NCGC00015529-02', 'NCGC00015529-03', 'NCGC00015529-11', 'NCGC00016861-01', 'NCGC00016861-02', 'NCGC00016861-03', 'NCGC00016861-06', 'NCGC00016861-13', 'NCGC00094017-01', 'NCGC00094017-02', 'NCGC00094017-04', 'NCGC00261339-01', 'UNM-0000306099', 'AB00513957', 'AM20060649', 'EU-0100654', 'I-106', 'I0549', 'NS00098758', '(S)-(+)-Ibuprofen, ReagentPlus(R), 99%', '(s)-(+)-2-(4-isobutylphenyl) propionic acid', '(s)-(+)-4-isobutyl-a-methylphenylacetic acid', 'D03715', 'EN300-180104', 'O10202', 'AB00513957_07', 'A849905', 'Q420051', 'SR-01000075945', 'SR-01000761395', '(S)-?-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'Q-200941', 'Q-200942', 'SR-01000075945-1', 'SR-01000761395-2', 'BRD-K14965640-001-03-3', '(+)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'Z1508914616', '(alphaS)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (alphaS)-', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, (S)-', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (alphaS)- (9CI)', '(S)-(+)-Ibuprofen', '(S)-(+)-Ibuprofen', '51146-56-6']	206.13068	2.9637800000000007	missing	mcedrug	pluskal_fda_drugs_5005_H11_id
HOOSGZJRQIVJSZ-UHFFFAOYSA-N	HOOSGZJRQIVJSZ	C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2	C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2	clidinium	['clidinium', '7020-55-5', 'N-Methyl quinuclidinyl benzilate', 'Clidinium ion', 'Clidinium cation', '3-hydroxy-1-methylquinuclidinium benzilate ester', '(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate', 'BO76JF850N', '3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane', '3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane', '[3H]clidinium', 'UNII-BO76JF850N', '(-)MQNB', '(1-methyl-1-azoniabicyclo[2.2.2]octan-8-yl) 2-hydroxy-2,2-di(phenyl)acetate', '3-Hydroxy-1-methylquinuclidinium benzilate (ester)', 'Quinuclidinium, 3-hydroxy-1-methyl-, benzilate (ester)', 'Benzilic acid, ester with 3-hydroxy-1-methylquinuclidinium', 'Spectrum_000156', '[3H](-)N-methyl-3-quinuclidinyl benzilate', 'Prestwick0_000822', 'Prestwick1_000822', 'Prestwick2_000822', 'Prestwick3_000822', 'Spectrum2_000124', 'Spectrum3_000354', 'Spectrum4_000291', 'Spectrum5_001529', 'CLIDINIUM [VANDF]', 'CHEMBL620', 'CLIDINIUM [WHO-DD]', 'BSPBio_000743', 'BSPBio_002047', 'GTPL351', 'GTPL366', 'KBioGR_000842', 'KBioSS_000636', 'DivK1c_000698', 'SPBio_000168', 'SPBio_002664', 'BPBio1_000819', 'CHEBI:3743', 'DTXSID6045379', 'SCHEMBL14095206', 'CHEBI:95170', 'KBio1_000698', 'KBio2_000636', 'KBio2_003204', 'KBio2_005772', 'KBio3_001267', 'NINDS_000698', '1-Azoniabicyclo(2.2.2)octane, 3-((hydroxydiphenylacetyl)oxy)-1-methyl-', 'DB00771', 'IDI1_000698', 'NCGC00018171-02', 'SBI-0051315.P003', 'AB00053797', 'NS00009944', 'C07853', 'AB00053797_15', 'L001027', 'Q5132472', 'BRD-A46066006-004-15-0', '(1-methylquinuclidin-1-ium-3-yl) 2-hydroxy-2,2-diphenyl-acetate', '3-(2-hydroxy-2,2-diphenylacetoxy)-1-methyl-1-azoniabicyclo[2.2.2]octane', '1-Azoniabicyclo[2.2.2]octane, 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-', '2-hydroxy-2,2-diphenylacetic acid (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester', 'Clidinium (bromide)', '3485-62-9', 'clidinium', 'Clidinium (bromide)', '3485-62-9']	352.19072	2.5950800000000003	positive	mcedrug	pluskal_fda_drugs_5005_H11_id
PUDHBTGHUJUUFI-SCTWWAJVSA-N	PUDHBTGHUJUUFI	CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2cc3ccccc3cc2)CSSCC(C(=O)NC(C(N)=O)C(C)O)NC1=O	CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2cc3ccccc3cc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O	Lanreotide	['Lanreotide', 'Ipstyl', 'Lanreotidum', 'Autogel', 'Lanreotida', '108736-35-2', 'Somatulin-Autogel', '118992-92-0', 'BIM 23014', 'UNII-0G3DE8943Y', 'Lanreotide acetate', 'Nal-cyclo(cys-tyr-trp-lys-val-cys)-thr-NH2', 'Lanreotidum [INN-Latin]', 'Lanreotida [INN-Spanish]', '(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'DTXSID60897514', '0G3DE8943Y', '108736-35-2 (free base)', 'L-Threoninamide, 3-(2-naphthalenyl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2-->7)-disulfide', 'Somatulin', 'Lanreotidum (INN-Latin)', 'Lanreotida (INN-Spanish)', 'Bim-23014', 'L-Threoninamide, 3-(2-naphthalenyl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2-7)-disulfide', 'DC 13-116', 'Lanreotide Autogel', '188Re-lanreotide', '(4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-19-((R)-2-amino-3-(naphthalen-2-yl)propanamido)-N-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide', 'Lanreotide [INN:BAN]', 'Dermopeptin', 'C54H69N11O10S2', 'Nal-cyclo(Cys-Tyr-Trp-Lys-Val-Cys)Thr-NH2', 'LANREOTIDE (MART.)', 'naphthyl-cyclo(Cys-Tyr-Trp-Lys-Val-Cys)Thr-NH2', 'CHEMBL1201185', 'BDBM82470', 'H01CB03', 'DTXCID601326869', 'HY-P1959', 'AKOS030573447', '2-naphthylalanyl-cyclo(cysteinyl-tyrosyl-tryptophyl-lysyl-valyl-cysteinyl)-threoninamide', 'naphthalenyl-cyclo(cysteinyl-tyrosyl-tryptophyl-lysyl-valyl-cysteinyl)threoninamide', 'DC 13116', 'L-Threoninamide, 3-(1-naphthalenyl)-D-alanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2-7)-disulfide', 'CS-0103335', 'NS00005999', 'C71317', 'Q1707877', '3-(2-Naphtyl)-D-Ala-L-Cys(1)-L-Tyr-D-Trp-L-Lys-L-Val-L-Cys(1)-L-Thr-NH2', '3-(2-NAPHTHYL)-D-ALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-L-THREONINAMIDE, CYCLIC (2->7)-DISULFIDE', '3-(2-NAPHTHYL)-D-ALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-L-THREONINAMIDE, CYCLIC (2->7)-DISULPHIDE', 'L-THREONINAMIDE, 3-(2-NAPHTHALENYL)-D-ALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULFIDE', 'L-THREONINAMIDE, 3-(2-NAPHTHALENYL)-D-ALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULPHIDE', 'Somatuline LP', 'Lanreotide (acetate)', 'Somatuline Depot', 'Somatuline', 'Somatuline Autogel', 'BIM-23014C', '2378114-72-6', 'Somatulina', 'Somatuline LA', 'acetic acid;(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'CHEMBL1201184', 'HY-P1959A', 'ITM-014', 'MFCD00873576', 'BN-52030', 'DC13-116', 'CS-0113779', 'P1088', 'G12821', 'Lanreotide', 'Lanreotide (acetate)', '2378114-72-6']	1095.467029	-0.6617799999999934	both	mcedrug	pluskal_fda_drugs_5005_H11_id
ZFUDULLGKXSPPH-UHFFFAOYSA-N	ZFUDULLGKXSPPH	CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O	CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O	SKQ-1 ion	['SKQ-1 ion', 'SKQ-1 cation', '207SW1QYQC', 'SKQ-1', 'UNII-207SW1QYQC', '934960-96-0', '(10-(4,5-Dimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)triphenylphosphonium', 'Phosphonium, (10-(4,5-dimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)triphenyl-', 'SCHEMBL3429938', 'CHEMBL4303517', 'Q27896315', 'Visomitin', '934826-68-3', 'SKQ1', 'SKQ1 bromide', 'SKQ-1 bromide', 'SKQ1(Visomitin)', '(10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl)triphenylphosphonium bromide', '934826-68-3 (bromide)', '7B14500J3E', '2,3-Dimethyl-5-(10-(triphenyl-L-5-phosphanyl)decyl)-1,4-benzoquinone hydrobromide', 'Phosphonium, (10-(4,5-dimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)triphenyl-, bromide (1:1)', 'Visomitin (SKQ1)', 'CHEMBL5219130', 'SCHEMBL12231062', 'UNII-7B14500J3E', 'BCP15201', 'EX-A2505', 'MFCD29477502', 's9729', 'AKOS037515539', 'CS-8068', 'AC-36103', 'HY-100474', 'D80700', 'plastoquinonyl-decyl-triphenylphosphonium bromide', 'A857620', 'Q27896317', '10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium;bromide', 'SKQ-1;SKQ 1;Visomitin; PDTP; Plastoquinonyl decyltriphenyl phosphonium bromide', 'SKQ-1 ion', 'Visomitin', '934826-68-3']	537.291694	7.90600000000001	positive	mcedrug	pluskal_fda_drugs_5005_H11_id
JTLXCMOFVBXEKD-FOWTUZBSSA-N	JTLXCMOFVBXEKD	CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N	C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N	FURSULTIAMINE	['FURSULTIAMINE', '804-30-8', 'Fursultiamin', 'Alinamin F', 'TTFD', 'Thiamine tetrahydrofurfuryl disulfide', 'Thiamin tetrahydrofurfuryl disulfide', 'Diteftin', 'Alinamin-f', 'Aliaron F', 'Judolor', 'Linamin', '05J61265PX', 'Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(((tetrahydro-2-furanyl)methyl)dithio)-1-butenyl)-', '(E)-N-((4-amino-2-methylpyrimidin-5-yl)methyl)-N-(5-hydroxy-3-(((tetrahydrofuran-2-yl)methyl)disulfanyl)pent-2-en-2-yl)formamide', 'N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)formamide', 'Retar B1', 'Retar-B(sub 1)', 'Fursultiamina', 'Fursultiaminum', 'Fursultiamine [INN:JAN]', 'Tetrahydrofurfuryl thiamine disulfide', 'Fursultiaminum [INN-Latin]', 'Fursultiamina [INN-Spanish]', 'Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-', 'N-((4-Amino-2-methylpyrimidin-5-yl)methyl)-N-(5-hydroxy-3-(((tetrahydrofuran-2-yl)methyl)disulfanyl)pent-2-en-2-yl)formamide', 'EINECS 212-357-1', 'DTXSID0023084', 'BRN 0052964', 'Fursutiamine', 'UNII-05J61265PX', 'NCGC00188432-01', 'Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-', 'N-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-N-((1E)-4-HYDROXY-1-METHYL-2-((TETRAHYDROFURAN-2-YLMETHYL)DISULFANYL)BUT-1-EN-1-YL)FORMAMIDE', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{(1E)-4-hydroxy-1-methyl-2-[(tetrahydrofuran-2-ylmethyl)disulfanyl]but-1-en-1-yl}formamide', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide', 'Prestwick2_001007', 'Prestwick3_001007', 'FURSULTIAMINE [MI]', 'FURSULTIAMINE [INN]', 'FURSULTIAMINE [JAN]', 'SCHEMBL24002', 'SCHEMBL24003', 'BSPBio_001133', '5-25-12-00167 (Beilstein Handbook Reference)', 'MLS006010098', 'FURSULTIAMINE [MART.]', 'FURSULTIAMINE [WHO-DD]', 'BPBio1_001247', 'CHEMBL1740659', 'SCHEMBL26670566', 'CHEBI:91836', 'DTXCID30809568', 'CHEBI:135636', 'HY-B2082', 'Tox21_112989', 'MFCD00867383', 'AKOS015961066', 'AC-4505', 'CS-8111', 'DB08966', 'NCGC00179291-01', 'NCGC00179291-04', '10238-39-8', 'AS-14765', 'CAS-804-30-8', 'Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)-', 'N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-N-[(E)-4-hydroxy-1-methyl-2-(tetrahydrofuran-2-ylmethyldisulfanyl)but-1-enyl]formamide', 'SMR001827667', 'AB00443520', 'S6614', 'A839907', 'EN300-21702620', 'Q-201140', 'Q5509734', 'BRD-A71157293-003-03-5', 'N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(E)-5-hydroxy-3-(2-oxolanylmethyldisulfanyl)pent-2-en-2-yl]formamide', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-{[(oxolan-2-yl)methyl]disulfanyl}pent-2-en-2-yl]formamide', 'N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide', 'N-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-N-[(E)-5-oxidanyl-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]methanamide', 'FURSULTIAMINE', 'Fursultiamine', '804-30-8']	398.144633	2.00989	both	mcedrug	pluskal_fda_drugs_5005_H12_id
SPMVMDHWKHCIDT-UHFFFAOYSA-N	SPMVMDHWKHCIDT	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)c2cc1OC	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)c2cc1OC	Tivozanib	"['Tivozanib', '475108-18-0', 'AV-951', 'Tivozanib (AV-951)', 'KRN-951', 'AV 951', 'AV951', '1-(2-Chloro-4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-3-(5-methylisoxazol-3-yl)urea', 'KRN951', 'KIL8951', 'KRN 951', 'Kil-8951', ""N-[2-CHLORO-4-[(6,7-DIMETHOXY-4-QUINOLYL)OXY]PHENYL]-N'-(5-METHYL-3-ISOXAZOLYL)UREA"", 'AV951 cpd', 'UNII-172030934T', 'CHEMBL1289494', 'AV-951;KRN951', 'VEGFR Tyrosine Kinase Inhibitor IV', '1-(2-CHLORO-4-(6,7-DIMETHOXYQUINOLIN-4-YLOXY)PHENYL)-3-(5-METHYLISOXAZOL-3-YL)UREA', '172030934T', ""Urea, N-(2-chloro-4-((6,7-dimethoxy-4-quinolinyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)-"", '1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-(5-methyl-1,2-oxazol-3-yl)urea', ""N-(2-Chloro-4-((6,7-dimethoxy-4-quinolyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)urea"", ""N-(2-CHLORO-4-((6,7-DIMETHOXYQUINOLIN-4-YL)OXY)PHENYL)-N'-(5-METHYLISOXAZOL-3-YL)UREA"", 'Tivozanib [USAN]', 'ASP-4130', 'Tivozanib [USAN:INN]', 'tivozanibum', 'C22H19ClN4O5', '4ase', ""N-{2-Chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl}-N'-(5-methyl-3-isoxazolyl)urea"", 'AV9', 'AV-951,Tivozanib', 'Tivozanib(AV-951)', 'TIVOZANIB [INN]', 'Tivozanib (USAN/INN)', 'TIVOZANIB [WHO-DD]', 'MLS006011287', 'SCHEMBL172883', 'GTPL6058', 'CHEBI:91327', 'DTXSID20963865', 'EX-A472', 'L01XE34', 'SPMVMDHWKHCIDT-UHFFFAOYSA-N', 'HMS3229O09', 'HMS3244C19', 'HMS3244C20', 'HMS3244D19', 'HMS3265A11', 'HMS3265A12', 'HMS3265B11', 'HMS3265B12', 'HMS3654G22', 'HMS3745C05', 'AMY39975', 'BCP01980', 'BDBM50331095', 'MFCD15146788', 'NSC758007', 'NSC800952', 's1207', 'AKOS022177607', 'AV951 (KRN951, TIVOZANIB)', 'BCP9000343', 'CCG-206805', 'CS-0103', 'DB11800', 'EX-8600', 'NSC-758007', 'NSC-800952', 'PB28569', '1-(2-Chloro-4-((6,7-dimethoxyquinolin-4-yl)-oxy)phenyl)-3-(5-methylisoxazol-3-yl)urea', '1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea', 'NCGC00249390-01', 'NCGC00249390-05', 'NCGC00249390-12', 'AC-24702', 'AS-16997', 'BT160380', 'HY-10977', 'SMR004703037', 'FT-0700315', 'NS00068487', 'SW219364-1', 'A24970', 'D09683', 'EN300-18167318', 'J-502964', 'Q7810457', 'BRD-K53414658-001-01-7', ""N-{2-Chloro-4-[(6,7-dimethoxy-4-quinolyl)-oxy]phenyl}-N'-(5-methyl-3-isoxazolyl)urea"", '1-(2-chloro-4-(6,7-dimethoxyquinolin-4-yloxy)phenyl)-3-(5-methylisoxazol-3-yl)urea;AV-951', '1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea', 'Tivozanib', 'Tivozanib', '475108-18-0']"	454.104397	2.544130000000001	both	mcedrug	pluskal_fda_drugs_5005_H12_id
METKIMKYRPQLGS-UHFFFAOYSA-N	METKIMKYRPQLGS	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	atenolol	"['atenolol', '29122-68-7', 'Tenormin', 'Prenormine', 'Blokium', 'Myocord', 'Normiten', '(RS)-Atenolol', 'Duraatenolol', 'Betacard', 'Corotenol', 'Tenormine', 'Atehexal', 'Betablok', 'Cuxanorm', 'Juvental', 'Selobloc', 'Tenoblock', 'Antipressan', 'Atenblock', 'Farnormin', 'Internolol', 'Premorine', 'Vericordin', 'Anselol', 'Atcardil', 'Atecard', 'Atendol', 'Atereal', 'Evitocor', 'Hypoten', 'Ibinolo', 'Lotenal', 'Normalol', 'Prenolol', 'Stermin', 'Tenidon', 'Tenolol', 'Tenoprin', 'Tensimin', 'Vascoten', 'Wesipin', 'Alinor', 'Altol', 'Atenet', 'Ateni', 'Atenil', 'Aterol', 'Hipres', 'Noten', 'Oraday', 'Serten', 'Tredol', 'Uniloc', 'Xaten', 'Apo-Atenolol', 'Seles beta', 'Felo-Bits', 'Lo-ten', 'Atenolin', 'Atenomel', 'Blocotenol', 'Cardaxen', 'Cardiopress', 'Jenatenol', 'Panapres', 'Plenacor', 'Servitenol', 'Tenobloc', 'Aircrit', 'Betasyn', 'Ormidol', 'Prinorm', 'Unibloc', 'Loten', 'Atenol acis', 'Atenol Cophar', 'Atenol Fecofar', 'Atenol Heumann', 'Atenol Nordic', 'Atenol Quesada', 'Atenol Gador', 'Atenol Stada', 'Atenol-Mepha', 'Atenol-Wolff', 'Atenol Atid', 'Atenol ct', 'Atenol Genericon', 'Atenol Tika', 'Atenol Trom', 'Atenol von ct', 'Betatop Ge', 'Atenol-ratiopharm', 'Atenol AL', 'Atenol PB', 'Atenol GNR', 'Atenol MSD', 'Atenol NM Pharma', 'Atenololum', 'Scheinpharm Atenol', 'Atenol 1A pharma', '2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide', 'Tenormine [French]', '(r,s)-atenolol', 'Atenololum [INN-Latin]', 'ICI 66082', 'Novaten', 'Atcard', 'dl-Atenolol', 'ICI 66,082', 'Tenormin (TN)', '2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide', '1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol', '2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide', 'ICI-66082', '4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide', 'CCRIS 4196', '2-[4-(2-Hydroxy-3-isopropylaminopropoxy)phenyl]acetamide', 'HSDB 6526', 'UNII-50VV3VW0TI', 'EINECS 249-451-7', 'EINECS 262-544-7', '50VV3VW0TI', 'MFCD00057645', 'NSC-757832', 'BRN 2739235', 'CHEBI:2904', '60966-51-0', 'DTXSID2022628', 'Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-', 'Benzeneacetamide, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-', 'C07AB03', '2-(4-(2-Hydroxy-3-isopropylaminopropoxy)phenyl)acetamid', 'CHEMBL24', 'duratenol', '2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide', 'MLS000069622', 'DTXCID202628', 'Acetamide, 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)-', 'TENORETIC COMPONENT ATENOLOL', 'Atenolol [USAN:USP:INN:BAN:JAN]', 'ATENOLOL COMPONENT OF TENORETIC', 'NSC 757832', 'SMR000036768', 'Atenol', '2-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide', 'Atenololum (INN-Latin)', 'Teno-basan', 'ATENOLOL (MART.)', 'ATENOLOL [MART.]', 'ATENOLOL (USP-RS)', 'ATENOLOL [USP-RS]', 'ATENOLOL (EP MONOGRAPH)', 'ATENOLOL (USP IMPURITY)', 'ATENOLOL [EP MONOGRAPH]', 'ATENOLOL [USP IMPURITY]', 'ATENOLOL (USP MONOGRAPH)', 'ATENOLOL [USP MONOGRAPH]', 'Neatenol', 'Tensotin', '2-(P-(HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ACETAMIDE', '(+/-)-2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide', 'Atenolol (USAN:USP:INN:BAN:JAN)', '2-(P-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ACETAMIDE (RACEMATE)', '(+/-)-Atenolol', 'SR-01000000159', 'atenololo', '2-(4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl)acetamide', 'Artrenolol', '2-(4-(2-Hydroxy-3-(Isopropylamino)propoxy)phenyl)ethanamide', '4-(2-Hydroxy-3-[(1-methylethyl)amino]propoxy)benzeneacetamide', 'phenyl)acetamide', '2-(4-(2-hydroxy-3-((propan-2-yl)amino)propoxy)phenyl)acetamide', 'Atenolol [USAN:BAN:INN:JAN]', '(y)-Atenolol', 'Atenalol (RS)', 'Atenolol,(S)', '(?)-Atenolol', '(A+/-)-Atenolol', 'Tenoretic (Salt/Mix)', 'Atenolol (JAN/USP)', 'Spectrum_001364', 'ATENOLOL [HSDB]', 'ATENOLOL [USAN]', 'ATENOLOL [INN]', 'ATENOLOL [JAN]', 'ATENOLOL [MI]', 'ATENOLOL [VANDF]', 'Opera_ID_1283', 'Spectrum2_001411', 'Spectrum3_001448', 'Spectrum4_000435', 'Spectrum5_001509', 'ATENOLOL [WHO-DD]', 'ATENOLOL [WHO-IP]', 'A 7655', 'SCHEMBL4362', 'Lopac0_000121', 'Oprea1_448775', 'BSPBio_002915', 'GTPL548', 'KBioGR_000790', 'KBioSS_001844', 'MLS001066372', 'MLS001074163', 'MLS001304038', 'DivK1c_000057', 'SPECTRUM1501127', 'Atenolol (JP17/USP/INN)', 'SPBio_001482', 'ATENOLOL [ORANGE BOOK]', 'BDBM25753', 'HMS500C19', 'KBio1_000057', 'KBio2_001844', 'KBio2_004412', 'KBio2_006980', 'KBio3_002415', 'METKIMKYRPQLGS-UHFFFAOYSA-', ""4-[2'-Hydroxy-3'-(isopropylamino)propoxy]phenylacetamide"", 'C07AB11', 'Atenolol, 1mg/ml in Acetonitrile', 'ATENOLOLUM [WHO-IP LATIN]', 'NINDS_000057', '2-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-phenyl}acetamide', 'HMS1569L13', 'HMS1921H09', 'HMS2090I19', 'HMS2092D19', 'HMS2233E06', 'HMS3259K08', 'HMS3260I04', 'HMS3266K13', 'HMS3369B14', 'HMS3369D20', 'HMS3369P20', 'HMS3411G21', 'HMS3675G21', 'HMS3886G03', 'Pharmakon1600-01501127', '( inverted question mark)-Atenolol', 'BCP12899', 'Atenolol 1.0 mg/ml in Acetonitrile', 'Atenolol, >=98% (TLC), powder', 'Tox21_302426', 'Tox21_500121', '(+/-)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide', '2-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide', 'CCG-39010', 'GEO-03413', 'inverted exclamation markY98%,powder', 'NSC757832', 's4817', 'AKOS005111050', 'AC-8245', 'Atenolol, analytical reference material', 'DB00335', 'KS-5341', 'LP00121', 'NC00548', 'SDCCGSBI-0050109.P004', 'IDI1_000057', 'MRF-0000571', 'NCGC00015007-06', 'NCGC00015007-07', 'NCGC00015007-08', 'NCGC00015007-09', 'NCGC00015007-10', 'NCGC00015007-11', 'NCGC00015007-13', 'NCGC00015007-24', 'NCGC00024566-03', 'NCGC00024566-04', 'NCGC00024566-05', 'NCGC00024566-06', 'NCGC00024566-07', 'NCGC00255122-01', 'NCGC00260806-01', 'BA166036', 'HY-17498', 'SBI-0050109.P003', 'CAS-29122-68-7', 'EU-0100121', 'NS00010385', '2-(4-(2-hydroxy-3-(isopropylamino)propoxy)', 'BIM-0050109.0001', 'D00235', 'EN300-119532', 'O10469', 'AB00052208-13', 'AB00052208-15', 'AB00052208_16', 'L000116', 'Q411325', 'Q-200656', 'SR-01000000159-2', 'SR-01000000159-4', 'SR-01000000159-5', 'SR-01000000159-8', 'BRD-A20239487-001-02-5', 'BRD-A20239487-001-15-7', 'Atenolol, European Pharmacopoeia (EP) Reference Standard', 'Z1521553991', '2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenylacetamide', 'Atenolol, United States Pharmacopeia (USP) Reference Standard', '(RS)-2-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide', '(RS)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide', '2-(4-((2RS)-2-Hydroxy-3-((1-methylethyl)amino)propyloxy)phenyl)acetamide', 'Atenolol, Pharmaceutical Secondary Standard; Certified Reference Material', '2-[4-({(2R)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide', '106020-65-9', 'InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)', 'atenolol', 'Atenolol', '29122-68-7']"	266.163043	-0.0650199999999993	positive	mcedrug	pluskal_fda_drugs_5005_H12_id
HEFNNWSXXWATRW-SNVBAGLBSA-N	HEFNNWSXXWATRW	CC(C)Cc1ccc(C(C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	(R)-(-)-Ibuprofen	['(R)-(-)-Ibuprofen', '51146-57-7', '(R)-Ibuprofen', '(-)-Ibuprofen', 'l-Ibuprofen', 'levibuprofen', '(R)-2-(4-Isobutylphenyl)propanoic acid', 'r-ibuprofen', '(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid', '(2R)-2-(4-isobutylphenyl)propanoic acid', '(-)-Ibuprophen', 'CHEMBL427526', 'CHEBI:47835', '(r,s)-ibuprofen', 'R-(-)-p-Isobutylhydratropic acid', 'alphaR-Sethyl-4-(2-methylpropyl)benzeneacetic acid', '(R)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid', '99W8H60N62', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (R)-', '(alphaR)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'Ibuprofen, (-)-', '(R,S)-2-(4-(2-methylpropyl)phenyl)propanoic acid', 'MFCD00069290', 'UNII-99W8H60N62', 'IZP', '(r)(-) ibuprofen', '(r)(-)-ibuprofen', '(R)-IBUPROPHEN', 'IBUPROFEN, (R)-', 'SCHEMBL29057', 'EX-A1358', 'BDBM50169044', 'HY-78131B', 's5899', 'AKOS027320481', 'CS-1394', 'AC-32024', 'DS-11337', 'NS00116011', 'EN300-6505221', 'Q27120818', '(-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', '(-)-.ALPHA.-METHYL-4-(2-METHYLPROPYL)BENZENEACETIC ACID', 'benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (alphaR)-', '(.ALPHA.R)-.ALPHA.-METHYL-4-(2-METHYLPROPYL)BENZENEACETIC ACID', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, (R)-', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (alphaR)- (9CI)', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, (.ALPHA.R)-', '(R)-(-)-Ibuprofen', '(R)-(-)-Ibuprofen', '51146-57-7']	206.13068	2.9637800000000007	missing	mcedrug	pluskal_fda_drugs_5005_H12_id
MDECBZJUSDTBAX-KCCOBPJVSA-N	MDECBZJUSDTBAX	CC(=O)OC(C)C(C)C(=O)OCC12C3CC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C1CC(C)(C)C(O3)C2O	CC(=O)OC(C)C(C)C(=O)OC[C@@]12[C@H]3C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]1CC(C)(C)[C@H](O3)[C@@H]2O	Sodium aescinate	['Sodium aescinate', 'FS-10376', '20977-05-3', 'Sodium aescinate', 'Sodium aescinate', '20977-05-3']	1100.540339	-0.5856999999999886	negative	mcedrug	pluskal_fda_drugs_5005_H12_id
XTULMSXFIHGYFS-VLSRWLAYSA-N	XTULMSXFIHGYFS	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF	Fluticasone furoate	['Fluticasone furoate', 'Veramyst', '397864-44-7', 'Avamys', 'Allermist', 'Furamist', 'Arnuity Ellipta', 'Alisade', 'Ennhale', 'Flonase Sensimist', 'GSK 685 698', 'fluticasonum furoas', 'UNII-JS86977WNV', 'GW685698X', 'GSK 685698', 'GW 685698X', 'GW-685698X', 'JS86977WNV', 'furoate de fluticasone', 'furoato de fluticasona', 'CHEBI:74899', 'GSK685968', 'GSK-685968', 'Flonase Sensimist Allergy Relief', 'BREO ELLIPTA COMPONENT FLUTICASONE FUROATE', 'ARNUITY ELLIPTA COMPONENT FLUTICASONE FUROATE', 'FLUTICASONE FUROATE COMPONENT OF BREO ELLIPTA', 'TRELEGY ELLIPTA COMPONENT FLUTICASONE FUROATE', 'FLUTICASONE FUROATE COMPONENT OF ARNUITY ELLIPTA', 'FLUTICASONE FUROATE COMPONENT OF TRELEGY ELLIPTA', 'FLUTICASONE FUROATE (MART.)', 'FLUTICASONE FUROATE [MART.]', '(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-17-(((fluoromethyl)thio)carbonyl)-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl-2-furancarboxylate', '(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(((fluoromethyl)thio)carbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl furan-2-carboxylate', '[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate', '6alpha,9-Difluoro-17-(((fluoromethyl)sulfanyl)carbonyl)-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl furan-2-carboxylate', 'Fluticasone furoate [USAN:INN]', 'Veramyst (TN)', '(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate', '6alpha,9-Difluoro-17-[[(fluoromethyl)sulfanyl]carbonyl]-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl furan-2-carboxylate', '6alpha,9-difluoro-17beta-(((fluoromethyl)sulfanyl)carbonyl)-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl 2-furoate', '6alpha,9-difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl 2-furoate', 'GW6', 'CHEMBL1676', 'SCHEMBL140504', 'FLUTICASONE FUROATE [MI]', 'GTPL10892', 'FLUTICASONE FUROATE [INN]', 'FLUTICASONE FUROATE [JAN]', 'gw685698', 'DTXSID401024827', 'FLUTICASONE FUROATE [USAN]', 'FLUTICASONE FUROATE [VANDF]', 'BCP18136', 'BDBM50354851', 'FLUTICASONE FUROATE [WHO-DD]', 's6487', 'FLONASE SENSIMISTALLERGY RELIEF', 'Fluticasone furoate (JAN/USAN/INN)', 'AKOS040744839', 'FLUTICASONE FUROATE [EMA EPAR]', 'DB08906', 'FLUTICASONE FUROATE [ORANGE BOOK]', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-17-((2- furanylcarbonyl)oxy)-11-hydroxy-16-methyl-3-oxo-, S-(fluoromethyl) ester, (6alpha,11beta,16alpha,17alpha)-', 'HY-15234', 'MS-29934', 'Avamys pound>> Veramyst pound>> Allermist', 'GW-685698', 'CS-0003822', 'drosta-1,4-dien-17-yl furan-2-carboxylate', 'NS00006583', 'D06315', 'E86983', 'EN300-19659651', 'Q2166700', '(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate', '(6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-17-(((FLUORO-METHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL 2-FURANCARBOXYLATE', '(6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-17-(((FLUOROMETHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL 2-FUROATE', '(6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-17-(((FLUOROMETHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL-2-FURANCARBOXYLATE', '(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan', '(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-Difluoro-17-{[(Fluoromethyl)sulfanyl]carbonyl}-11-Hydroxy-16-Methyl-3-Oxoandrosta-1,4-Dien-17-Yl Furan-2-Carboxylate', '(6alpha,11beta,16alpha,17alpha)-6,9-DIFLUORO-17-(((FLUORO-METHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL 2-FURANCARBOXYLATE', '(6alpha,11beta,16alpha,17alpha)-6,9-DIFLUORO-17-(((FLUOROMETHYL)THIO)CARBONYL)-11-HYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL 2-FUROATE', '6alpha,9-Difluoro-17beta-((fluoromethylsulfanyl)carbonyl)-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl  furan-2-carboxylate', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-17-((2-     furanylcarbonyl)oxy)-11-hydroxy-16-methyl-3-oxo-, S-(fluoromethyl) ester, (6alpha,11beta,16alpha,17alpha)-', 'ANDROSTA-1,4-DIENE-17-CARBOTHIOIC ACID, 6,9-DIFLUORO-17-((2-FURANYLCARBONYL)OXY)-11-HYDROXY-16-METHYL-3-OXO-, S-(FLUOROMETHYL) ESTER, (6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-17-((2-furanylcarbonyl)oxy)-11-hydroxy-16-methyl-3-oxo-, S-(fluoromethyl) ester, (6alpha,11beta,16alpha,17alpha)-', 'Fluticasone furoate', 'Fluticasone furoate', '397864-44-7']	538.163694	4.8720900000000045	negative	mcedrug	pluskal_fda_drugs_5005_H12_id
WWNUCVSRRUDYPP-UHFFFAOYSA-N	WWNUCVSRRUDYPP	CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2	CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2	Fabomotizole	['Fabomotizole', 'Afobazole', '173352-21-1', 'Obenoxazine', 'Afobazol', 'Aphobazole', 'Fabomotizole [INN]', 'CM 346', 'CM346', '4-(2-((5-ethoxy-1H-benzo[d]imidazol-2-yl)thio)ethyl)morpholine', '0F8K1X115C', 'CM-346', 'Fabomotizole (INN)', '1H-Benzimidazole, 6-ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]-', '5-Ethoxy-2-((2-(morpholin-4-yl)ethyl)sulfanyl)-1H-benzimidazole', '4-(2-((6-Ethoxy-1H-benzo[d]imidazol-2-yl)thio)ethyl)morpholine', '6-ethoxy-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1H-1,3-benzodiazole', '5-ETHOXY-2-{[2-(MORPHOLIN-4-YL)ETHYL]SULFANYL}-1H-1,3-BENZODIAZOLE', 'Obenoxazine [INN]', 'UNII-0F8K1X115C', 'CM346(Afobazole)', '4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine', 'FABOMOTIZOLE [WHO-DD]', 'SCHEMBL698567', 'CHEMBL3707307', 'DTXSID00169606', 'CHEBI:135309', 'BCP10366', 'MFCD01413136', 'AKOS021631881', 'AKOS032960431', 'CS-3236', 'DB13623', 'NCGC00390703-02', 'AC-35218', 'HY-14895', 'TS-08050', 'D10561', '2-[2-(morpholino)ethylthio]-5-ethoxybenzimidazole', 'A881777', 'EN300-30839366', 'Q2090655', 'Z351640822', '1H-BENZIMIDAZOLE, 5-ETHOXY-2-((2-(4-MORPHOLINYL)ETHYL)THIO)-', '4-{2-[(6-ETHOXY-1H-1,3-BENZIMIDAZOL-2-YL)SULFANYL]ETHYL}MORPHOLINE', 'Fabomotizole (hydrochloride)', '173352-39-1', 'Fabomotizole', 'Fabomotizole (hydrochloride)', '173352-39-1']	307.135448	1.38706	both	mcedrug	pluskal_fda_drugs_5005_H12_id
MNIPYSSQXLZQLJ-UHFFFAOYSA-N	MNIPYSSQXLZQLJ	O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	Aceclofenac	"['Aceclofenac', '89796-99-6', 'Preservex', 'Aceclofenaco', 'Aceclofenacum', 'Hifenac', 'Aceclofenac betadex', 'Aceclofenacum [Latin]', 'Cincofen', 'Clanza', 'CHEBI:31159', 'UNII-RPK779R03H', 'BRN 4884476', 'RPK779R03H', 'DTXSID7045522', 'MFCD00864296', 'Airtal', '2-(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetoxy)acetic acid', 'PR-82/3', '2-(o-(2,6-Dichloranilino)phenylacetoxy)essigsaeure', 'Aceclofenac-d4,13C2(major)', 'DTXCID5025522', '2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid', '2-((2,6-dichlorophenyl)amino)phenylacetoxyacetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetoxyacetic acid', 'Aceclofenacum (Latin)', 'NCGC00016957-01', 'Glycolic Acid [o-(2,6-Dichloroanilino)phenyl]acetate Ester', '2-(2-(2-(2,6-dichlorophenylamino)phenyl)acetoxy)acetic acid', 'Glycolic acid, (o-(2,6-dichloroanilino)phenyl)acetate (ester)', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid carboxymethyl ester', '2-[(2,6-dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester', 'CAS-89796-99-6', 'ACECLOFENAC (MART.)', 'ACECLOFENAC [MART.]', ""2-[(2',6'-dichlorophenyl)amino]phenylacetoxyacetic acid"", 'Aceclofenaco [Spanish]', 'ACECLOFENAC (EP MONOGRAPH)', 'ACECLOFENAC [EP MONOGRAPH]', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, carboxymethyl ester', 'SMR000718629', 'SR-01000802972', 'Aceclofenac [INN:BAN]', ""2-((2',6'-dichlorophenyl)amino)phenylacetoxyacetic acid"", 'ClanzaCR', '2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, carboxymethyl ester', '(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetoxy)acetic acid', 'Aceclofenac (TN)', 'Prestwick_772', 'Aceclofenac (JAN/INN)', 'ACECLOFENAC [MI]', 'Prestwick0_000175', 'Prestwick1_000175', 'Prestwick2_000175', 'Prestwick3_000175', 'ACECLOFENAC [INN]', 'ACECLOFENAC [JAN]', 'SCHEMBL25734', 'ACECLOFENAC [WHO-DD]', 'BSPBio_000069', 'MLS001032069', 'MLS001304028', 'MLS002154226', 'CHEMBL93645', 'SPBio_001990', '2-[2-(2,6-Dichloroanilino)phenylacetoxy]acetic Acid', 'BPBio1_000077', 'Aceclofenac, >=98% (HPLC)', 'M01AB16', 'M02AA25', 'Aceclofenac for peak identification', 'HMS1568D11', 'HMS2090G07', 'HMS2095D11', 'HMS2231B03', 'HMS3371A10', 'HMS3712D11', 'HMS3873I03', 'BCP11932', 'HY-B0634', 'Tox21_110710', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester;', 'ACECLOFENAC BETADEX [WHO-DD]', 'BDBM50109016', 's4835', 'AKOS005516194', 'Tox21_110710_1', 'AB07468', 'AC-5282', 'Aceclofenac 1.0 mg/ml in Acetonitrile', 'CCG-213835', 'DB06736', 'KS-5033', 'NCGC00016957-02', 'NCGC00016957-03', 'NCGC00016957-05', 'BA164135', 'Aceclofenac 100 microg/mL in Acetonitrile', 'FT-0621715', 'NS00000078', 'D01545', 'EN300-7361916', 'Q481757', '2-(2,6-dichlorophenylamine)phenylacetoxyacetic acid', 'SR-01000802972-2', 'SR-01000802972-3', 'BRD-K68538666-001-03-2', 'Glycolic acid (o-(2,6-dichloroanilino)phenyl)acetate', '2-[[2[2[(2,6-Dichlorophenyl)Amino]Phenyl]Acetyl]Oxy]Acetic Acid', '2-({2-[2-(2,6-DICHLOROANILINO)PHENYL]ACETYL}OXY)ACETIC ACID', 'Aceclofenac for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Aceclofenac', 'Aceclofenac', '89796-99-6']"	353.022163	3.0913700000000013	positive	mcedrug	pluskal_fda_drugs_5005_H12_id
XASIMHXSUQUHLV-UHFFFAOYSA-N	XASIMHXSUQUHLV	CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1	CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1	Camostat	['Camostat', '59721-28-7', 'Camostat [INN]', 'camostate', '[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate', '0FD207WKDU', '4-(2-(2-(Dimethylamino)-2-oxoethoxy)-2-oxoethyl)phenyl 4-guanidinobenzoate', 'Camostat (INN)', 'Foipan', 'p-Guanidinobenzoic acid, ester with (p-hydroxyphenyl)acetic acid, ester with N,N-dimethylglycolamide', 'Camostatum', 'Camostatum [INN-Latin]', 'CHEMBL85164', 'CCRIS 7219', 'NCGC00167526-01', 'UNII-0FD207WKDU', 'camostat-mesilate', 'Dimethylcarbamoylmethyl 4-(4-guqnidinobenzoyloxy)phenylacetat', 'CAMOSTAT [MI]', 'CAMOSTAT [WHO-DD]', 'US9199927, camostat', 'SCHEMBL125269', 'CHEMBL590799', 'GTPL6432', 'DTXSID6044010', 'CHEBI:135632', 'BDBM193418', 'BCP22042', 'EX-A5738', 'BDBM50031706', 'BDBM50424712', 'BCP9000475', 'DB13729', 'NCGC00167526-03', 'FT-0630715', 'NS00126543', 'D07606', 'Q5026909', '2-(Dimethylamino)-2-oxoethyl4-(4-guanidinobenzoyloxy)phenylacetate', '4-(2-(2-(Dimethylamino)-2-oxoethoxy)-2-oxoethyl)phenyl4-guanidinobenzoate', 'N,N-dimethyl carbamoylmethyl-p-(p-guanidinobenzoyloxy) phenyl-acetate', '[4-[2-(2-dimethylamino-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate', '4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate', '4-Guanidino-benzoic acid 4-dimethylcarbamoylmethoxycarbonylmethyl-phenyl ester; compound with methanesulfonic acid', 'benzeneacetic acid,4-((4-((aminoiminomethyl)amino)benzoyl)oxy)-,2-(dimethylamino)-2-oxoethyl ester', 'Camostat (mesylate)', '59721-29-8', 'Camostat', 'Camostat (mesylate)', '59721-29-8']	398.15902	0.0321600000000015	both	mcedrug	pluskal_fda_drugs_5005_H13_id
OWYLAEYXIQKAOL-UHFFFAOYSA-N	OWYLAEYXIQKAOL	COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1	COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1	Buflomedil	"['Buflomedil', '55837-25-7', '1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-', '4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone', ""2',4',6'-Trimethoxy-4-(1-pyrrolidinyl)butyrophenone"", 'CHEMBL188921', 'V7I71DQ432', 'Buflomedil (INN)', 'BUFLOMEDIL [INN]', 'Buflomedilum', '4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one', 'Buflomedilum [INN-Latin]', 'Buflomedil [INN:BAN:DCF]', 'NCGC00016831-01', 'EINECS 259-851-3', 'CAS-35543-24-9', 'UNII-V7I71DQ432', '4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one', 'BUFLOMEDIL [MI]', 'Prestwick0_000426', 'Prestwick1_000426', 'Prestwick2_000426', 'Prestwick3_000426', 'BUFLOMEDIL [WHO-DD]', 'BSPBio_000412', 'SCHEMBL150905', 'SPBio_002351', 'BPBio1_000454', 'DTXSID5022697', 'CHEBI:94538', 'HY-B0484A', 'OWYLAEYXIQKAOL-UHFFFAOYSA-N', 'BDBM50170664', 'AKOS015967520', 'DB13510', 'NCGC00016831-02', 'NCGC00016831-04', 'NCGC00164382-01', 'AC-11046', 'SBI-0207020.P001', 'CS-0013450', 'FT-0623280', 'NS00000498', 'D07176', 'E79447', 'Q417862', 'W-105544', 'BRD-K19462402-003-03-0', 'BRD-K19462402-003-13-9', '4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone #', '4-Pyrrolidin-1-yl-1-(2,4,6-trimethoxy-phenyl)-butan-1-one', '4-pyrrolidin-1-yl-1-[2,4,6-tris(methyloxy)phenyl]butan-1-one', 'Buflomedil hydrochloride', 'Buflomedil HCl', '35543-24-9', 'Fonzylane', 'Loftyl', 'Buflomedil (hydrochloride)', '4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone hydrochloride', 'MFCD00078965', '4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride', 'MLS000028735', '3J944AFS8S', 'DTXSID6046977', 'NSC-759291', 'Bufedil', 'Irrodan', 'SMR000058803', 'DTXCID4026977', 'Buflocit', 'Buflan', 'Lofton', 'Irrodan R', 'BUFLOMEDIL HYDROCHLORIDE [JAN]', 'SR-01000721839', 'UNII-3J944AFS8S', 'Prestwick_782', 'EINECS 252-611-9', 'LL 1656', 'Opera_ID_262', 'A-48257', 'Buflomedil Hydrochloride,(S)', 'MLS001148174', 'MLS001401458', 'MLS002222262', 'MLS006010627', 'SCHEMBL211907', 'CHEMBL1715107', 'Buflomedil for peak identification', 'ZDPACSAHMZADFZ-UHFFFAOYSA-N', 'HMS1569E14', 'Pharmakon1600-01505992', 'BCP13305', 'HY-B0484', 'Tox21_110636', 'Tox21_301435', '4-(1-Pyrrolidyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone hydrochloride', 'BUFLOMEDIL HYDROCHLORIDE [MI]', 'NSC759291', 's2607', 'AKOS015962015', 'Chlorhydrate de (trimethoxy-2-4-6) phenyl-(pyrrolidine-3) propylacetone', 'Tox21_110636_1', 'AB03021', 'CCG-100878', 'DS-9078', 'NC00128', 'NSC 759291', 'BUFLOMEDIL HYDROCHLORIDE [MART.]', 'Chlorhydrate de (trimethoxy-2-4-6) phenyl-(pyrrolidine-3) propylacetone [French]', 'BUFLOMEDIL HYDROCHLORIDE [WHO-DD]', 'NCGC00016831-06', 'NCGC00180961-01', 'NCGC00256242-01', 'AC-15509', 'SY102086', '(R)-1, 2, 3, 4-Tetrahydronaphthoic acid', 'B3647', 'Buflomedil hydrochloride, analytical standard', 'SW196920-4', 'BUFLOMEDIL HYDROCHLORIDE [EP MONOGRAPH]', 'Q-200766', 'SR-01000721839-4', 'SR-01000721839-5', 'Q27257293', 'Buflomedil Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Buflomedil hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-BUTANONE, 4-(1-PYRROLIDINYL)-1-(2,4,6-TRIMETHOXYPHENYL)-, HYDROCHLORIDE', 'Buflomedil for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Buflomedil', 'Buflomedil (hydrochloride)', '35543-24-9']"	307.178358	1.3291599999999997	positive	mcedrug	pluskal_fda_drugs_5005_H13_id
DGCPIBPDYFLAAX-YTAGXALCSA-N	DGCPIBPDYFLAAX	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1	CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	Fertirelin	['Fertirelin', '38234-21-8', 'Fertirelin acetate', 'DTXSID8057728', '1-9-Luteinizing hormone-releasing factor (swine),9-(N-ethyl-L-prolinamide)-', 'Fertirelina', 'Fertireline', 'Fertirelinum', 'Fertireline [INN-French]', 'Fertirelin [INN:BAN]', 'Fertirelinum [INN-Latin]', 'Fertirelina [INN-Spanish]', 'UNII-Q041AO6T91', '9-(N-Ethyl-L-prolinamide)-10-deglycinamide', 'Fertirelin (INN)', 'GTPL9341', 'CHEMBL3272563', 'DTXCID9031517', 'TAP 031', 'TAP-031', 'CHEBI:177856', 'Q041AO6T91', 'Tox21_113925', 'AKOS015896030', 'AC-8920', 'NCGC00262930-01', 'MS-32015', 'CAS-38234-21-8', 'NS00120978', 'D07957', 'F85427', 'A824075', 'Q27286835', 'Fertirelin', 'Fertirelin', '38234-21-8']	1152.582862	-3.907760000000021	both	mcedrug	pluskal_fda_drugs_5005_H13_id
NJBFOOCLYDNZJN-UHFFFAOYSA-N	NJBFOOCLYDNZJN	O=C(CCBr)N1CCN(C(=O)CCBr)CC1	O=C(CCBr)N1CCN(C(=O)CCBr)CC1	pipobroman	"['pipobroman', '54-91-1', 'Vercyte', 'Amedel', ""1,1'-(Piperazine-1,4-diyl)bis(3-bromopropan-1-one)"", 'Pipobromanum', '1,4-Bis(3-bromopropionyl)piperazine', 'A-8103', 'Piperazine, 1,4-bis(3-bromo-1-oxopropyl)-', 'NSC-25154', 'N,N-Bis-(3-bromopropionyl)-piperazine', 'A 1803', 'Pipobromanum [INN-Latin]', 'Piperazine, 1,4-bis(3-bromopropionyl)-', 'NSC25154', '3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one', ""N,N'-Bis(3-bromopropionyl)piperazine"", 'CCRIS 2753', 'HSDB 3249', 'UNII-6Q99RDT97R', '1,4-Bis(3-bromopropanoyl)piperazine', 'NSC 25154', 'BRN 0749866', '6Q99RDT97R', 'CHEBI:8242', 'DTXSID7023485', 'AI3-50113', 'Pipobroman [USAN:USP:INN]', 'DTXCID503485', 'NCGC00095048-01', 'Pipobromanum (INN-Latin)', 'A 8103', 'PIPOBROMAN (MART.)', 'PIPOBROMAN [MART.]', 'Pipobroman (USAN:USP:INN)', ""1,1'-piperazine-1,4-diylbis(3-bromopropan-1-one)"", 'CAS-54-91-1', 'SR-05000001858', 'VERCYTE (TN)', 'Pipobroman (JAN/USAN/INN)', 'Spectrum_001727', 'PIPOBROMAN [MI]', 'PIPOBROMAN [INN]', 'PIPOBROMAN [JAN]', 'Spectrum2_000912', 'Spectrum3_001047', 'Spectrum5_001135', 'PIPOBROMAN [HSDB]', 'PIPOBROMAN [USAN]', '4-Chlorophenylphenylsulfone', 'PIPOBROMAN [VANDF]', 'SCHEMBL4889', 'CHEMBL1585', 'PIPOBROMAN [WHO-DD]', 'BSPBio_002574', 'KBioSS_002207', 'DivK1c_000799', 'SPECTRUM1503393', 'SPBio_000784', 'GTPL7271', 'PIPOBROMAN [ORANGE BOOK]', 'HMS502H21', 'KBio1_000799', 'KBio2_002207', 'KBio2_004775', 'KBio2_007343', 'KBio3_001794', 'NINDS_000799', 'NJBFOOCLYDNZJN-UHFFFAOYSA-N', 'HMS1922C10', 'HMS2093E11', 'Pharmakon1600-01503393', 'WLN: T6N DNTJ AV2E DV2E', 'BCP31516', 'Tox21_111402', 'CCG-39748', 'MFCD00866372', 'NSC758461', 'Piperazine,4-bis(3-bromopropionyl)-', 's4447', '1, 4-Bis(3-bromopropionyl)piperazine', 'AKOS016010321', 'Tox21_111402_1', 'CS-5085', 'DB00236', 'DS-4654', 'NSC-758461', '1,4-Bis(3-bromopropanoyl)piperazine #', 'IDI1_000799', 'NCGC00095048-02', 'NCGC00095048-03', 'NCGC00095048-04', 'NCGC00095048-06', 'HY-16398', 'NCI60_002008', 'Piperazine,4-bis(3-bromo-1-oxopropyl)-', 'NS00008206', 'C07362', 'D00467', 'W18797', 'AB00052352-02', 'AB00052352_03', 'EN300-7415033', 'SR-05000001858-1', 'SR-05000001858-2', 'Q15366704', 'Vercyte;NSC-25154;1,4-Bis(3-bromo-1-oxopropyl)piperazine', 'pipobroman', 'Pipobroman', '54-91-1']"	353.957852	1.2272	missing	mcedrug	pluskal_fda_drugs_5005_H13_id
UHWVSEOVJBQKBE-UHFFFAOYSA-N	UHWVSEOVJBQKBE	COc1c(OC)c(OC)c(CN2CCNCC2)cc1	COc1c(OC)c(OC)c(CN2CCNCC2)cc1	TRIMETAZIDINE	['TRIMETAZIDINE', '5011-34-7', '1-(2,3,4-Trimethoxybenzyl)piperazine', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine', 'Piperazine, 1-((2,3,4-trimethoxyphenyl)methyl)-', '1-(2,3,4-Trimethoxy-benzyl)-piperazine', 'N9A0A0R9S8', 'Trimetazidine (INN)', 'TRIMETAZIDINE [INN]', 'Piperazine, 1-[(2,3,4-trimethoxyphenyl)methyl]-', 'Trimetazidina', 'Trimetazidinum', 'MLS001240268', 'Trimetazidinum [INN-Latin]', 'Trimetazidina [INN-Spanish]', 'Trimetazidine [INN:BAN:DCF]', 'NCGC00016697-01', 'SMR000674573', 'EINECS 225-690-2', 'CAS-13171-25-0', 'UNII-N9A0A0R9S8', 'Preductal', 'Vasorel', 'Preductal MB', 'Dilatan (TN)', 'BAS 06612844', 'Prestwick0_000549', 'Prestwick1_000549', 'Prestwick2_000549', 'Prestwick3_000549', 'TRIMETAZIDINE [MI]', 'Oprea1_279550', 'BSPBio_000597', 'MLS001331735', 'SCHEMBL230374', 'SPBio_002518', 'TRIMETAZIDINE [WHO-DD]', 'BPBio1_000657', 'CHEMBL203266', 'DTXSID2048531', 'BDBM80613', 'CHEBI:94789', 'cid_9926449', 'HY-B0968A', 'HMS2230L07', 'HMS3374D04', 'BCP16534', 'MFCD00868263', 's5779', 'AKOS000308094', '4-(2,3,4-Trimethoxybenzyl)piperazine', 'DB09069', 'SB75326', '1-(2,3,4-trimethoxy benzyl)piperazine', 'NCGC00016697-02', 'SMR000814701', '1-(2,3,4-trimethoxyphenyl)methylpiperazine', '1-(2,3,4-trimethoxyphenylmethyl)piperazine', 'BB 0220635', 'CS-0099250', 'NS00005746', 'EN300-14439', 'D08642', 'A827982', 'A837947', 'Q674703', '1-(2,3,4-trimethoxybenzyl)piperazine;hydrochloride', '1-[2,3,4-trimethoxybenzyl] piperazine dihydrochloride', 'BRD-K88366685-300-03-7', 'BRD-K88366685-300-04-5', 'Z99601262', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine;hydrochloride', '127881-54-3', 'Trimetazidine dihydrochloride', '13171-25-0', '1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride', 'Trimetazidine hydrochloride', 'Kyurinett', 'Trimetazidine HCl', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride', 'Trimetazidine 2HCl', 'Trimetazidine (dihydrochloride)', 'Yoshimilon', 'Vastarel F', 'Trimetazidine di-hcl', 'Trimetazidine hydrochloride [JAN]', 'Trimethazidine dihydrochloride', 'DTXSID1045407', 'Piperazine, 1-[(2,3,4-trimethoxyphenyl)methyl]-, dihydrochloride', 'MFCD00243086', '48V6723Z1P', 'NSC-759317', 'Trimetajust', 'Lubomail', 'Vastarel', 'Yosimilon', 'Piperazine, 1-((2,3,4-trimethoxyphenyl)methyl)-, dihydrochloride', 'DTXCID9025407', 'Adexor', 'Piperazine, 1-((2,3,4-trimethoxyphenyl)methyl)-, dihydrochloride (9CI)', 'SR-01000781912', 'EINECS 236-117-0', 'UNII-48V6723Z1P', 'S 4004', 'Kyurinett (TN)', 'Prestwick_871', 'SCHEMBL580378', 'CHEMBL3561076', 'CHEBI:32262', 'Piperazine, 1-(2,3,4-trimethoxybenzyl)-, dihydrochloride', 'HMS1569N19', 'BCP21402', 'HY-B0968', 'Trimetazidine for system suitability', 'Trimetazidine hydrochloride (JP17)', 'Tox21_110568', 's4543', 'AKOS015895369', 'Tox21_110568_1', 'AB05480', 'AC-5896', 'CCG-213960', 'CS-4453', 'KS-1125', 'NSC 759317', 'NCGC00016697-04', 'TRIMETAZIDINE DIHYDROCHLORIDE [MI]', 'TRIMETAZIDINE HYDROCHLORIDE [MART.]', 'TRIMETAZIDINE HYDROCHLORIDE [WHO-DD]', 'NS00084947', 'T2726', 'A25088', 'D01606', 'P10117', '2,3,4-trimethoxybenzylpiperazine dihydrochloride', 'EN300-18478224', 'SR-01000781912-3', 'SR-01000781912-4', 'TRIMETAZIDINE DIHYDROCHLORIDE [EP MONOGRAPH]', 'W-108326', '1-[(2,3,4-Trimethoxyphenyl)methyl]piperazine diHCl', 'Q27259190', 'F2173-1142', '1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride, 97%', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine;dihydrochloride', 'Trimetazidine Dihydrochloride 1.0 mg/ml in Methanol (as free base)', 'Trimetazidine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'TRIMETAZIDINE', 'Trimetazidine (dihydrochloride)', '13171-25-0']	266.163043	-0.3243399999999976	positive	mcedrug	pluskal_fda_drugs_5005_H13_id
XZXHXSATPCNXJR-ZIADKAODSA-N	XZXHXSATPCNXJR	COC(=O)c1cc2c(cc1)C(=C(Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2	COC(=O)c1cc2c(cc1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2	Nintedanib esylate	['Nintedanib esylate', '656247-18-6', 'Nintedanib esylate', 'Nintedanib esylate', '656247-18-6']	539.253255	2.309939999999999	both	mcedrug	pluskal_fda_drugs_5005_H13_id
HEFNNWSXXWATRW-UHFFFAOYSA-N	HEFNNWSXXWATRW	CC(C)Cc1ccc(C(C)C(=O)O)cc1	CC(C)Cc1ccc(C(C)C(=O)O)cc1	ibuprofen	"['ibuprofen', '15687-27-1', '2-(4-Isobutylphenyl)propanoic acid', 'Motrin', 'Brufen', 'Advil', 'Nurofen', 'Dolgit', 'Liptan', 'Medipren', 'Nuprin', 'Anflagen', 'Buburone', 'Butylenin', 'Ibuprocin', 'Lamidon', 'Ebufac', 'Ibumetin', 'Mynosedin', 'Roidenin', 'Andran', 'Apsifen', 'Bluton', 'Epobron', 'Haltran', 'Nobfen', 'Nobgen', 'Trendar', 'Adran', 'PediaProfen', 'Rufen', '2-[4-(2-methylpropyl)phenyl]propanoic acid', 'Brufort', 'Ibuprohm', 'Inabrin', 'Nobfelon', 'Pantrop', 'Rebugen', 'Suspren', 'Tabalon', 'Burana', 'Anco', 'Urem', '(RS)-Ibuprofen', 'Ibu-slo', 'Brufanic', 'Napacetin', 'Ibufen', 'Ibuprin', 'Profen', 'Ibren', 'Cap-Profen', 'Tab-Profen', 'Ibu-Tab', 'Novoprofen', 'Proartinal', 'Amersol', 'Dibufen', 'Dolgin', 'Dolocyl', 'Lidifen', 'Optifen', 'Ostofen', 'Panafen', 'Paxofen', 'Proflex', 'Quadrax', 'Uprofen', 'Carol', 'Midol', 'Rafen', 'Cobo', 'Ifen', '4-Isobutylhydratropic acid', '(+-)-Ibuprofen', '(+/-)-Ibuprofen', 'Artril 300', 'p-Isobutylhydratropic acid', 'duralbuprofen', 'Balkaprofen', 'Betaprofen', 'Butacortelone', 'Daiprophen', 'Ibuprofeno', 'Ibuprofenum', 'Jenaprofen', 'Algofen', 'Amelior', 'Amibufen', 'Antagil', 'Antalfene', 'Antarene', 'Antiflam', 'Artofen', 'Bruflam', 'Bufigen', 'Bukrefen', 'Buracaps', 'Citalgan', 'Combiflam', 'Dansida', 'Dentigoa', 'Dignoflex', 'Dolgirid', 'Dolmaral', 'Dolofen', 'Dolofort', 'Dologel', 'Dolomax', 'Doloren', 'Doltibil', 'Dorival', 'Duobrus', 'Dysdolen', 'Easifon', 'Exneural', 'Femadon', 'Femafen', 'Femapirin', 'Femidol', 'Fenspan', 'Fibraflex', 'Gelufene', 'Gynofug', 'Ibubest', 'Ibubeta', 'Ibucasen', 'Ibudolor', 'Ibuflamar', 'Ibugesic', 'Ibuhexal', 'Ibulagic', 'Ibuleve', 'Ibulgan', 'Ibumerck', 'Ibupirac', 'Junifen', 'Kratalgin', 'Lebrufen', 'Librofem', 'Malafene', 'Manypren', 'Mensoton', 'Neobrufen', 'Nerofen', 'Noalgil', 'Nobafon', 'Noritis', 'Novadol', 'Novogent', 'Nuprilan', 'Opturem', 'Oralfene', 'Ostarin', 'Paduden', 'Perofen', 'Ranofen', 'Relcofen', 'Rhinadvil', 'Sadefen', 'Salivia', 'Seclodin', 'Sednafen', 'Seklodin', 'Seskafen', 'Siyafen', 'Solpaflex', 'Sugafen', 'Suprafen', 'Syntofene', 'Tatanal', 'Unipron', 'Alaxan', 'Anafen', 'Artril', 'Bloom', 'Brofen', 'Bufeno', 'Bupron', 'Cesra', 'Cunil', 'Dalsy', 'Dolibu', 'Dolven', 'Duafen', 'Emflam', 'Eputex', 'Ergix', 'Faspic', 'Fendol', 'Gofen', 'Grefen', 'Ibudol', 'Ibufug', 'Ibugel', 'Ibugen', 'Ibular', 'Ibulav', 'Ibumed', 'Ibusal', 'Ibutid', 'Inflam', 'Inoven', 'Ipren', 'Irfen', 'Isodol', 'Kesan', 'Lopane', 'Melfen', 'Midol 200', 'Moment', 'Narfen', 'Ozonol', 'Provon', 'Rofen', 'Rufin', 'Rupan', 'Stelar', 'Tempil', 'Tofen', 'Tonal', 'Upfen', 'Zofen', 'Drin', 'Ibol', 'Pediatric Advil', 'Apo-Ibuprofen', 'Brufen Retard', 'Deep Relief', 'Dolo-Dolgit', 'Ibu-Attritin', 'Neo-Helvagit', 'Novo-Profen', 'Ibu-slow', 'Neo-Mindol', 'Dolofen-F', 'Donjust B', 'Nagifen-D', 'Dura-Ibu', ""Children's Advil"", 'Motrin IB', ""Children's Motrin"", 'Togal N', '4-Isobutyl-alpha-methylphenylacetic acid', 'ACHES-N-PAIN', 'Dularbuprofen', 'Caldolor', 'Ibu-Tab 200', 'Ibuprofene', 'Ibuprophen', 'Pedea', 'alpha-(4-Isobutylphenyl)propionic acid', ""Children's Ibuprofen"", 'IP-82', 'Kontagripp Mono', 'Tabalon 400', 'Novo Dioxadol', 'Schmerz-Dolgit', 'Junior Strength Advil', '58560-75-1', 'Brufen 400', 'Emflam-200', 'DOLO PUREN', 'Hemagene Tailleur', 'Junior Strength Motrin', 'Act-3', 'Ak+C2278tren', 'Advil Liqui-Gels', 'Adex 200', 'Codral Period Pain', 'Junior Strength Ibuprofen', '(+-)-Ibuprophen', ""Children's Elixsure"", 'RD 13621', 'Am-Fam 400', 'IB-100', 'Alivium', '(+-)-p-Isobutylhydratropic acid', 'Advil migraine', 'U-18,573', 'Perrigo ibuprofen', 'Hydratropic acid, p-isobutyl-', '(4-Isobutylphenyl)-alpha-methylacetic acid', 'VUFB 9649', 'p-Isobutyl-2-phenylpropionic acid', 'MOTRIN MIGRAINE PAIN', '(+-)-2-(p-Isobutylphenyl)propionic acid', 'UCB 79171', 'alpha-(p-isobutylphenyl)propionic acid', 'CCRIS 3223', 'CHEBI:5855', 'rac Ibuprofen', ""CHILDREN'S ADVIL-FLAVORED"", 'HSDB 3099', 'UNII-WK2XYI10QM', 'Ibuprofene [INN-French]', 'Ibuprofenum [INN-Latin]', 'Advil Migraine Liqui-Gels', 'Racemic ibuprofen', 'WK2XYI10QM', 'Ibuprofeno [INN-Spanish]', 'alpha-p-Isobutylphenylpropionic acid', 'EINECS 239-784-6', 'Midol Liquid Gels', '(+-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-', 'NSC 256857', 'NSC-256857', 'BRN 2049713', 'alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'U 18573', 'U-18573', 'DTXSID5020732', 'Ibu', '2-(4-ISOBUTYLPHENYL)PROPIONIC ACID', 'M01AE01', '(+/-)-p-Isobutylhydratropic acid', '2-(p-Isobutylphenyl)propionic acid', 'MFCD00010393', 'NSC256857', 'CHEMBL521', '2-(4-Isobutyl-phenyl)-propionic acid', 'Acide (isobutyl-4-phenyl)-2 propionique', 'DTXCID90732', 'alpha-Methyl-4-(isobutyl)phenylacetic acid', 'MLS000069733', '(+/-)-2-(4-Isobutylphenyl)Propanoic Acid', 'Dolofin', 'Esprenit', 'R.D. 13621', 'Fenbid', 'Zafen', 'EC 239-784-6', 'COMBUNOX COMPONENT IBUPROFEN', 'REPREXAIN COMPONENT IBUPROFEN', 'VICOPROFEN COMPONENT IBUPROFEN', 'IBUPROFEN COMPONENT OF COMBUNOX', 'Ibuprofen [USAN:USP:INN:BAN:JAN]', 'SINE-AID IB COMPONENT IBUPROFEN', 'IBUPROFEN COMPONENT OF REPREXAIN', 'IBUPROFEN COMPONENT OF VICOPROFEN', '.alpha.-(p-isobutylphenyl)propionic acid', 'NCGC00015529-09', '.alpha.-(4-Isobutylphenyl)propionic acid', 'Acide (isobutyl-4 phenyl)-2 propionique', 'SMR000058184', 'IBUPROFEN COMPONENT OF SINE-AID IB', '(+/-)-2-(p-isobutylphenyl)propionic acid', '4-Isobutyl-.alpha.-methylphenylacetic acid', 'Ibuprofene (INN-French)', 'Ibuprofenum (INN-Latin)', 'ADVIL ALLERGY SINUS COMPONENT IBUPROFEN', 'Ibuprofeno (INN-Spanish)', 'IBUPROFEN (MART.)', 'IBUPROFEN [MART.]', 'IBUPROFEN (USP-RS)', 'IBUPROFEN [USP-RS]', ""CHILDREN'S ADVIL COLD COMPONENT IBUPROFEN"", 'ADVIL CONGESTION RELIEF COMPONENT IBUPROFEN', ""CHILDREN'S MOTRIN COLD COMPONENT IBUPROFEN"", 'IBUPROFEN COMPONENT OF ADVIL ALLERGY SINUS', ""Advil, Children's"", '.alpha.-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'IBUPROFEN COMPONENT OF ADVIL CONGESTION RELIEF', ""IBUPROFEN COMPONENT OF CHILDREN'S ADVIL COLD"", ""IBUPROFEN COMPONENT OF CHILDREN'S MOTRIN COLD"", 'IBUPROFEN (EP MONOGRAPH)', 'IBUPROFEN (USP IMPURITY)', 'IBUPROFEN [EP MONOGRAPH]', 'IBUPROFEN [USP IMPURITY]', 'IBUPROFEN (USP MONOGRAPH)', 'IBUPROFEN [USP MONOGRAPH]', 'Midol IB Cramp Relief', 'Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, (A+/-)-', 'Bayer Select Pain Relief', 'Ibuprofen (USAN:USP:INN:BAN:JAN)', '2-(4-isobutylphenyl)propanoate', 'Motrin IB Gelcaps', 'alpha-(4-Isobutylphenyl)propionate', 'CAS-15687-27-1', 'Motrin (TN)', 'Advil (TN)', ""Children's Elixsure IB"", 'SR-01000000214', 'Actrogel', 'Cedaprin', 'Ibupril', 'IbuprofenJunior', 'Ibuprox', 'Probufen', 'Proprinal', 'Aktren', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-', 'ibuprofeninfants', 'Ibutab', 'kidgets infants', 'MotrinInfants', 'DragonTabs', 'Ibux', 'Advil Liquigels', 'Childrens Advil', 'CounterActIB', 'Dolex Children', 'Dover Addaprin', 'Ibuprofen Mini', 'Ibuprofen Minis', 'Ibuprofen Oral', 'ibuprofen tablet', 'Infants Motrin', 'profen ibinfants', 'Uline Ibuprofen', 'Welby Ibuprofen', 'Xpect Ibuprofen', 'Ibuprofen Ib', 'Infants Advil', 'Medique Iprin', 'Flex-prin', 'CDT-ibuprofen', 'Childrens Motrin', 'Dolex Flex', 'Equate Ibuprofen', 'IbuprofenSoftgels', 'Leader Ibuprofen', 'MFCD00069290', 'Nurofen Meltlets', 'Rexall Ibuprofen', 'Zee Ibutab', 'Profen Ib', 'Aramark Ibuprofen', 'Assured Ibuprofen', 'Ibuprofen Tablets', 'IbuprofenChildrens', 'Infants Ibuprofen', 'Sunmark Ibuprofen', 'Topcare Ibuprofen', 'AeroTab Ibuprofen', 'CareOne Ibuprofen', 'IbuprofenDye Free', 'IbuprofenDye-Free', 'Fast Pain Relief', 'Rx Act Ibuprofen', '(y)-Ibuprofen', 'Equaline Ibuprofen', 'Ibuprofen Migraine', 'Ibuprofen Softgels', 'Ibuprofen Thompson', 'profen IBchildrens', 'Redicare Ibuprofen', 'Ibuprofen 200mg', 'Ibuprofen,(S)', '(+) ibuprofen', 'Childrens Ibuprofen', 'Unishield Ibuprofen', 'Care One Ibuprofen', 'Circle K Ibuprofen', 'Dye Free Ibuprofen', 'Dye-Free Ibuprofen', 'IBU Tabs', 'Ibuprofen (Advil)', 'MoreBrand Ibuprofen', 'Acide (isobutyl-4-phenyl)-2 propionique [French]', '(?)-Ibuprofen', 'CAREALL Ibuprofen', 'Ibuprofen 200', 'Motrin IB Migraine', 'Dg Health Ibuprofen', 'Ibuprofen [USAN]', 'Moorebrand Ibuprofen', 'dye-free pain relief', 'Ibuprofen 200 mg', 'Medi-first Ibuprofen', 'Basic Care Ibuprofen', 'EPROBRON', 'Good Sense Ibuprofen', 'IBUOROFEN', 'IBUPAK', 'IBUPFROFEN', 'Otis Clapp Ultraprin', 'Sound Body Ibuprofen', 'Sunmark Ibuprofen Ib', 'Caring mill ibuprofen', 'Ibuprofen (NSAID)', 'Up and Up Ibuprofen', 'p-Isobutylhydratropate', 'Health Mart Ibuprofen', 'Pain Relief Ibuprofen', 'Combunox (Salt/Mix)', 'I buprofen 200 mg', 'IBUPROFEN CA', 'KOSHER MEDS', '(A+/-)-Ibuprofen', 'betr remedies ibuprofen', 'Clear Choice Ibuprofen', 'Crane Safety Ibuprofen', 'Henry Schein Ibuprofen', 'Medique at Home Iprin', 'Members Mark Ibuprofen', 'sunmark ibuprofeninfants', 'Direct Safety Ibuprofen', 'Harris Teeter Ibuprofen', ""INFANT'S ADVIL"", 'Spectrum_000849', 'leader infants ibuprofen', 'equate ibuprofenchildrens', 'IBUPROFEN [INN]', 'IBUPROFEN [JAN]', 'Opera_ID_554', 'care one ibuprofeninfants', 'IBUPROFEN [MI]', 'Preferred Plus Ibuprofen', 'rx act ibuprofenchildrens', 'Signature Care Ibuprofen', 'Ibuprofen, Caseys 4good', 'VALUMEDS IBUPROFEN', 'Childrens Ibuprofen fruit', 'Childrens Ibuprofen grape', 'IBUPROFEN [HSDB]', 'IBUPROFEN [INCI]', 'Ibuprofen Mini 200 mg', 'Sunmark ibuprofenchildrens', 'Topcare ibuprofenchildrens', 'Family Wellness Ibuprofen', 'First Aid Only Ibuprofen', 'Handy Solutions Ibuprofen', 'Health Mart Ibuprofen Ib', 'IBUPROFEN200 MG', 'Lil Drug Store Ibuprofen', 'Physicians Care Ibuprofen', 'Spectrum2_000129', 'Spectrum3_000465', 'Spectrum4_000015', 'Spectrum5_000862', 'Topcare Infants Ibuprofen', 'Welby Childrens Ibuprofen', 'Childrens Ibuprofen 100', 'IBUPROFEN [VANDF]', 'IBUPROFEN Tablet coated', 'Ibuprofen Tablets, coated', 'IbuprofenImmediate Release', 'Dye-Free Ibuprofen 200', 'Equaline ibuprofenchildrens', 'Medi-first Plus Ibuprofen', 'WLN: QVY&R DIY', 'careone childrens ibuprofen', 'CBMicro_005634', 'COMPRESSO IBU 66', 'Green Guard Ibupro Relief', 'IBUPROFEN 100', 'IBUPROFEN 250', 'Leader Childrens Ibuprofen', 'Care One ibuprofenchildrens', 'COMPRESSO IBU 66S', 'Epitope ID:139973', 'Good Sense ibuprofeninfants', 'p-isobutyl-hydratropic acid', 'Topcare Childrens Ibuprofen', 'I 4883', 'basic care infants ibuprofen', 'Cambridge id 5152402', 'family wellness ibuprofen ib', 'IBUPROFEN [WHO-DD]', 'IBUPROFEN [WHO-IP]', 'SCHEMBL3001', 'Equaline Childrens Ibuprofen', 'Ibuprofen Capsules 200 mg', 'Kirkland Signature Ibuprofen', '24/7 Life IBUPROFEN', 'Berkley and Jensen Ibuprofen', 'McKesson Ibuprofen 200 mg', '365 everday value ibuprofen', 'Childrens Ibuprofen bubblegum', 'Dye Free Childrens Ibuprofen', 'Green Guard Ibuprofen Relief', 'Isobutylpropanoicphenolic acid', 'Lopac0_000691', 'BSPBio_002170', 'Concentrated ibuprofen infants', 'Good Sense IbuprofenChildrens', 'Help I Have An Aching Body', 'IBUPROFEN [EMA EPAR]', 'KBioGR_000389', 'KBioSS_001329', '365 everyday value ibuprofen', 'APROFENREGULAR STRENGTH', 'DG Health childrens ibuprofen', 'Ibuprofen tablet, film-coated', 'MLS001146965', 'p-Isobutyl-2-phenylpropionate', 'Pain Relief Anti Inflammatory', 'sunmark childrens ibuprofen ib', 'BIDD:GT0050', 'COMPRESSO IBU 85 PAR', 'DivK1c_000887', 'Harris Teeter IbuprofenInfants', 'SPECTRUM1500347', 'Basic Care Childrens Ibuprofen', 'caring mill childrens ibuprofen', 'core values childrens ibuprofen', 'Easy Care First Aid Ibuprofen', 'Good Sense Childrens Ibuprofen', 'Ibuprofen, >=98% (GC)', 'Preferred Plus Ibuprofen 200', 'Quality Choice Ibuprofen 200', 'Sound Body Childrens Ibuprofen', 'SPBio_000178', 'Up and Up Childrens Ibuprofen', 'Ibuprofen (JP17/USP/INN)', 'Ibuprofen, 1mg/ml in Methanol', 'Pain Reliever / Fever Reducer', 'alpha-p-Isobutylphenylpropionate', 'GTPL2713', 'Health Mart Childrens Ibuprofen', 'Kirkland Signature Ibuprofen Ib', 'Motrin IB Gelcaps (Salt/Mix)', 'Pain Relief-Ibuprofen 200 mg', 'parents choice infants ibuprofen', 'IBUPROFEN [ORANGE BOOK]', 'Ibuprofen Tablets USP, 200mg', '2-p-isobutylphenylpropionic acid', 'Good Neighbor Pharmacy Ibuprofen', 'Signature Care Infants Ibuprofen', 'Toxicology Saliva Collection Kit', 'HEFNNWSXXWATRW-UHFFFAOYSA-', 'HMS502M09', 'KBio1_000887', 'KBio2_001329', 'KBio2_003897', 'KBio2_006465', 'KBio3_001390', 'Advil Cold & Sinus (Salt/Mix)', 'C01CB16', 'Childrens Ibuprofen 100Dye Free', 'G02CC01', 'Harris Teeter Childrens Ibuprofen', 'M02AA13', 'R02AX02', 'Childrens Ibuprofen blue raspberry', 'Ibuprofen 1.0 mg/ml in Methanol', 'NINDS_000887', 'Sine-Aid IB Caplets (Salt/Mix)', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl), (+-)-', 'Health Mart childrens ibuprofen ib', 'HMS1920F15', 'HMS2089P05', 'HMS2091N03', 'HMS2230N04', 'HMS3259G05', 'HMS3262K03', 'HMS3372M09', 'HMS3649M11', 'HMS3651A15', 'HMS3884I04', 'IBUPROFEN Capsule, Liquid-filled', 'Pharmakon1600-01500347', 'Signature Care Childrens Ibuprofen', 'Childrens Ibuprofen Oral Suspension', 'Family Wellness Childrens Ibuprofen', 'IBUPROFENUM [WHO-IP LATIN]', 'Pediacare Childrens Ibuprofen Berry', 'BCP10423', 'BCP20325', 'BCP25225', 'ZAG-1701', '( inverted question mark)-Ibuprofen', '(.+-.)-p-Isobutylhydratropic acid', ""Children's Elixsure IB (Salt/Mix)"", 'IbuprofenPain Reliever/Fever Reducer', 'Tox21_110170', 'Tox21_201384', 'Tox21_302829', 'Tox21_500691', '1189866-35-0 (unlabeled)', ""2-(4'-isobutylphenyl)propionic acid"", '2-(4-isobutylphenyl) propanoic acid', '2-(4-isobutylphenyl) propionic acid', '2-(4-isobutylphenyl)-propionic acid', 'BDBM50009859', 'CCG-38947', 'COMBOGESIC COMPONENT IBUPROFEN', 'NSC757073', 's1638', '(.+/-.)-p-Isobutylhydratropic acid', '2-(4-isobutylphenyl)-propionoic acid', 'Ibuprofen Pain Reliever/fever Reducer', 'IbuprofenPain Releiver/ Fever Reducer', 'IbuprofenPain Reliever/ Fever Reducer', ""2-(4'-isobutylphenyl)-propionic acid"", 'AKOS003237488', 'AKOS016340658', 'IbuprofenFast relief medicine for pain', 'Propanoic acid, 2-(4-isobutylphenyl)', 'Tox21_110170_1', '( inverted exclamation markA)-Ibuprofe', 'CS-1931', 'DB01050', 'KS-5029', 'LP00691', 'NC00458', 'NSC-757073', 'SB19113', 'SDCCGSBI-0050669.P005', 'ST-1482', 'alpha-(4-isobutylphenyl)-propionic acid', 'alpha-(p-isobutylphenyl)-propionic acid', 'Cabinet Pain Reliever and Fever Reducer', 'IBUPROFEN COMPONENT OF COMBOGESIC', 'IDI1_000887', '2-(4-Isobutylphenyl)propionic Acid-d3;', 'Good Neighbor Pharmacy ibuprofenchildrens', 'NCGC00015529-04', 'NCGC00015529-05', 'NCGC00015529-06', 'NCGC00015529-07', 'NCGC00015529-08', 'NCGC00015529-10', 'NCGC00015529-12', 'NCGC00015529-13', 'NCGC00015529-14', 'NCGC00015529-15', 'NCGC00015529-18', 'NCGC00015529-32', 'NCGC00089819-02', 'NCGC00089819-03', 'NCGC00089819-04', 'NCGC00089819-05', 'NCGC00089819-06', 'NCGC00089819-07', 'NCGC00256416-01', 'NCGC00258935-01', 'NCGC00261376-01', 'rac Ibuprofen (1.0 mg/mL in Methanol)', 'AC-11312', 'BI166241', 'HY-78131', 'NCI60_002065', 'SY046826', 'SY068330', 'Good Neighbor Pharmacy Childrens Ibuprofen', 'Ibuprofen, Vetec(TM) reagent grade, 97%', 'SBI-0050669.P004', '.alpha.-2-(p-Isobutylphenyl)propionic acid', 'Ibuprofen, meets USP testing specifications', '(.+-.)-2-(p-Isobutylphenyl)propionic acid', '4-Isobutylphenyl)-.alpha.-methylacetic acid', 'AM20060782', 'BB 0258487', 'EU-0100691', 'FT-0601629', 'FT-0642971', 'FT-0655194', 'FT-0670257', 'FT-0670258', 'Health Sense Infants IbuprofenOral Suspension', 'I0415', 'Ibuprofen Directly compressible granules 66%', 'NS00000214', 'SW203738-2', '(.+/-.)-2-(p-Isobutylphenyl)propionic acid', 'Ibuprofen, VETRANAL(TM), analytical standard', '(r/s)-alpha-methyl-4-isobutylphenylacetic acid', 'C01588', 'D00126', 'EN300-120638', 'Ibuprofen (NSAID)Pain Releiver/ Fever Reducer', 'Ibuprofen(NSAID) Pain Releiver/ Fever Reducer', 'AB00052020-16', 'AB00052020-17', 'AB00052020_18', 'AB00052020_19', '(RS)-2-(4-(2-Methylpropyl)phenyl)propanoic acid', 'A831926', 'Q186969', 'Up and Up Dye Free Infants Concentrated Ibuprofen', 'J-009349', 'SR-01000000214-2', 'SR-01000000214-4', 'BRD-A17655518-001-02-0', 'BRD-A17655518-001-12-9', 'SR-01000000214-13', 'F2173-0233', 'Ibuprofen, British Pharmacopoeia (BP) Reference Standard', 'Z1695709473', '(+/-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid', 'Ibuprofen, European Pharmacopoeia (EP) Reference Standard', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl), (+/-)-', 'Ibuprofen, United States Pharmacopeia (USP) Reference Standard', 'Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl), (.+/-.)-', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL), (+/-)-', 'Dexibuprofen;(S)-Ibuprofen; L 669455; L-669,455, MK 233; MK-233', 'Ibuprofen, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ibuprofen for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)', 'Ibuprofen sodium', '31121-93-4', 'Ibuprofen sodium salt', 'Sodium ibuprofen', 'Sodium 2-(4-isobutylphenyl)propanoate', 'Ibuprofen sodium anhydrous', 'p-Isobutylhydratropic acid sodium salt', 'Sodium 2-(4-isobutylphenyl)propionate', 'UNII-O0PJ4UZ01U', 'EINECS 250-477-6', 'O0PJ4UZ01U', 'sodium 2-[4-(2-methylpropyl)phenyl]propanoate', 'Ibuprofen (sodium)', 'sodium;2-[4-(2-methylpropyl)phenyl]propanoate', 'Hydratropic acid, p-isobutyl-, sodium salt', 'DTXSID4040501', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, sodium salt', 'MFCD00133414', 'Ibuprofen sodium hydrate', 'IBUPROFENSODIUMSALT', 'Esprenit (TN)', 'Advil Menstrual Pain', 'sodium ibuprofen salt', 'SCHEMBL139269', 'CHEMBL1241153', 'DTXCID2020501', 'SMSF0005424', 'HY-78131C', 'Sodium2-(4-isobutylphenyl)propanoate', 'AKOS015994627', 'CB08098', 'HS-0087', ""sodium 2-(4'-isobutylphenyl)propionate"", '5264-06-2', 'BIM-0005680.P001', 'CS-0031024', 'NS00076306', '2-(p-isobutylphenyl)propionic acid sodium salt', 'D08059', 'G68889', 'W-110791', 'Q27285172', 'Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, sodium salt (1:1)', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-,SODIUM SALT', 'ibuprofen', 'Ibuprofen (sodium)', '31121-93-4']"	206.13068	2.9637800000000007	missing	mcedrug	pluskal_fda_drugs_5005_H13_id
FBOZXECLQNJBKD-ZDUSSCGKSA-N	FBOZXECLQNJBKD	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	methotrexate	['methotrexate', '59-05-2', 'Amethopterin', 'Rheumatrex', 'Methylaminopterin', 'Metatrexan', 'Hdmtx', 'Abitrexate', 'Trexall', 'Mexate', 'Ledertrexate', 'Methylaminopterinum', 'Methotrexatum', 'Antifolan', '(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid', 'MTX', '4-Amino-10-methylfolic acid', 'Amethopterine', 'Metotrexato', 'Emtexate', 'Maxtrex', 'Rasuvo', 'Methotrexate hydrate', 'A-Methopterin', 'L-Amethopterin', 'A-Methpterin', 'Amethopterin L-', 'Folex-Pfs', 'Methotrexat-Ebewe', 'NSC-740', 'Methotrexate, L-', 'N-Bismethylpteroylglutamic acid', 'Farmitrexat', 'Medsatrexate', 'Methoblastin', 'Methotextrate', 'Methotrexat', 'Metotressato', 'Brimexate', 'Emthexat', 'Emthexate', 'Fauldexato', 'Lantarel', 'Lumexon', 'Metrotex', 'Novatrex', 'Otrexup', 'Tremetex', 'Trexeron', 'Trixilem', 'Texate', 'Metex', 'Mexate-Aq', 'NCI-C04671', 'CL-14377', 'Folex', '133073-73-1', 'Methotrexate Lpf', 'CCRIS 1109', 'Nordimet', 'Xatmep', 'EMT 25,299', '4-Aminomethylpteroylglutamic acid', 'HSDB 3123', 'NSC 740', 'CL 14377', 'UNII-YL5FZ2Y5U1', 'Methotrexatum [INN-Latin]', 'Metotrexato [INN-Spanish]', 'EINECS 200-413-8', 'YL5FZ2Y5U1', 'R 9985', 'JYLAMVO', 'REDITREX', 'NSC740', 'DTXSID4020822', 'CHEBI:44185', 'AI3-25299', 'TCMDC-125858', 'X 133', '4-Amino-N(sup 10)-methylpteroylglutamic acid', 'ADX-2191', 'MPI-2505', 'WR-19039', 'CHEMBL34259', 'DTXCID80822', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid', 'R-9985', 'Kyselina 4-amino-N(sup 10)-methylpteroylglutamova', 'N-(p-(((2,4-Diamino-6-pteridyl)methyl)methylamino)benzoyl)glutamic acid', 'L-(+)-N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)glutamic acid', 'N-(4-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamicacid', 'N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid', 'N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-(+)-glutamic acid', 'N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid', 'CL14377', 'Methotrexate [USAN:USP:INN:BAN:JAN]', 'NCGC00025060-04', '4-amino-N(10)-methylpteroylglutamic acid', 'MFCD00150847', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova', 'METHOTREXATE (IARC)', 'METHOTREXATE [IARC]', 'Methotrexatum (INN-Latin)', 'Metotrexato (INN-Spanish)', '(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid', 'Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-', 'METHOTREXATE (MART.)', 'METHOTREXATE [MART.]', 'METHOTREXATE (USP-RS)', 'METHOTREXATE [USP-RS]', 'Metotressato [DCIT]', 'Methotrexate, d-', 'METHOTREXATE (EP MONOGRAPH)', 'METHOTREXATE (USP IMPURITY)', 'METHOTREXATE [EP MONOGRAPH]', 'METHOTREXATE [USP IMPURITY]', 'METHOTREXATE (USP MONOGRAPH)', 'METHOTREXATE [USP MONOGRAPH]', 'MLS001401431', '[3H]methotrexate', 'Methotrexate (hydrate)', 'Methotrexate (USAN:USP:INN:BAN:JAN)', 'SMR000112001', '[3H]-methotrexate', 'folic acid antagonist', '4-Amino-10-methylfolic acid hydrate', 'SR-01000075682', 'SMR000449324', 'TCMDC-125488', 'Metolate', 'Antifolan hydrate', 'Intradose-MTX', 'MTX hydrate', '1dhi', '1dhj', '2drc', '4ocx', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid', 'CAS-59-05-2', 'Prestwick_322', 'Otrexup (TN)', 'Xatmep (TN)', 'L-METHOTREXATE', 'WR19039', 'OTREXUP PFS', 'Kyselina 4-amino-N(sup 10)-methylpteroylglutamova [Czech]', 'Methylaminopterin; MTX', 'DL-Amethopterin hydrate', 'Spectrum_001836', 'Tocris-1230', '4kn0', 'Methylaminopterin hydrate', 'Prestwick0_000135', 'Prestwick1_000135', 'Prestwick2_000135', 'Spectrum2_001077', 'Spectrum3_000497', 'Spectrum4_000616', 'Spectrum5_000958', 'Abitrexate (Methotrexate)', 'METHOTREXATE [MI]', 'METHOTREXATE [INN]', 'METHOTREXATE [JAN]', 'METHOTREXATE [HSDB]', 'METHOTREXATE [INCI]', 'METHOTREXATE [USAN]', 'NCIMech_000767', 'SCHEMBL3711', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova [Czech]', 'METHOTREXATE [VANDF]', 'BIDD:PXR0175', 'Lopac0_000020', 'KBioGR_001172', 'KBioSS_002341', 'Methotrexate Methylaminopterin', 'MLS000049968', 'MLS002154208', 'DivK1c_000114', 'METHOTREXATE [WHO-DD]', 'METHOTREXATE [WHO-IP]', 'SPBio_001094', 'SPBio_002149', 'Amethopterin (hydrate); CL14377 (hydrate); WR19039 (hydrate)', 'AMY235', 'cid_126941', 'cid_165528', 'GTPL4674', 'GTPL4815', 'SCHEMBL12421860', 'SCHEMBL23111732', 'BDBM18050', 'BDBM66082', 'HMS500F16', 'KBio1_000114', 'KBio2_002338', 'KBio2_004906', 'KBio2_007474', 'KBio3_001493', 'Methotrexate (JP17/USP/INN)', 'L01BA01', 'L04AX03', 'FBOZXECLQNJBKD-ZDUSSCGKSA-N', 'g301', 'NINDS_000114', 'Bio1_000486', 'Bio1_000975', 'Bio1_001464', 'HMS1568K12', 'HMS2095K12', 'HMS2233O18', 'HMS3260C21', 'HMS3414L09', 'HMS3678L07', 'HMS3712K12', 'METHOTREXATE [ORANGE BOOK]', 'APC-2002', 'BCP13701', 'GLUTAMIC ACID, N-(P-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-, L-(+)-', 'MPI-5004', 'Tox21_110944', 'Tox21_300269', 'Tox21_500020', 'CCG-35800', 'EMT-25299', 'METHOTREXATUM [WHO-IP LATIN]', 'MFCD00064370', 's1210', '(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid', 'AKOS016340329', 'Tox21_110944_1', 'CS-1732', 'DB00563', 'KS-5093', 'LP00020', 'SDCCGSBI-0050009.P003', 'IDI1_000114', 'SMP2_000020', '(methyl)amino)benzamido)pentanedioic acid', 'NCGC00025060-01', 'NCGC00025060-02', 'NCGC00025060-03', 'NCGC00025060-05', 'NCGC00025060-06', 'NCGC00025060-07', 'NCGC00025060-08', 'NCGC00025060-09', 'NCGC00025060-10', 'NCGC00025060-11', 'NCGC00025060-12', 'NCGC00025060-13', 'NCGC00025060-15', 'NCGC00025060-16', 'NCGC00254216-01', 'NCGC00260705-01', 'HY-14519', 'EU-0100020', 'G-301', 'NS00098764', 'SW198601-3', 'Methotrexate 1.0 mg/ml in Dimethyl Sulfoxide', 'C01937', 'D00142', 'EN300-119523', 'DL-4-Amino-N10-methylpteroylglutamic acid hydrate', 'Q422232', 'SR-01000597411', 'W-60383', '(S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)', 'Q-201366', 'SR-01000075682-1', 'SR-01000075682-2', 'SR-01000075682-6', 'SR-01000597411-1', 'W-105347', 'BRD-K59456551-001-09-3', 'BRD-K59456551-001-11-9', 'Methotrexate (1.0mg/mL in Methanol with 0.1N NaOH)', 'WLN: T66 BN DN GN JNJ CZ EZ H1N1&R DVMYVQ2VQ', 'Z1521553982', '4-AMINO-4-DEOXY-N(SUP 10)-METHYLPTEROYLGLUTAMATE', 'N,N,N,N-ETHYLENEDIAMINETETRA(METHYLENEPHOSPHONICACID)', 'Methotrexate, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate, United States Pharmacopeia (USP) Reference Standard', 'Glutamic acid,4-diamino-6-pteridinyl)methyl] methylamino]benzoyl]-, L-(+)-', 'L-Glutamic acid,4-diamino-6-pteridinyl)methyl]- methylamino]benzoyl]-', '(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)-(methyl)amino)benzamido)pentanedioic acid', 'GLUTAMIC ACID, N-(P-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-,L', 'L-Glutamic acid,N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-,hydrate(9ci)', 'Methotrexate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate, Pharmaceutical Secondary Standard; Certified Reference Material', 'N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid', 'N-[4-[[(2,4-Diamino-6-pteridinyl)methyl] methylamino]benzoyl]-L-glutamic acid', '(2S)-2-((4-(((2,4-DIAMINOPTERIDIN-6-YL)METHYL)(METHYL)AMINO)BENZOYL)AMINO)PENTANEDIOIC ACID', '(2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid;hydrate', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid;hydrate', '(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid;hydrate', '102613-64-9', 'methotrexate', 'Methotrexate', '59-05-2']	454.171316	-1.4112699999999951	both	mcedrug	pluskal_fda_drugs_5005_H13_id
SEJLPXCPMNSRAM-GOSISDBHSA-N	SEJLPXCPMNSRAM	CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Tirabrutinib	['Tirabrutinib', 'ONO-4059', '1351636-18-4', 'GS-4059', 'ONO-4059(Free base)', 'Tirabrutinib [INN]', 'Tirabrutinib free base', 'LXG44NDL2T', 'Btk Kinase inhibitor', 'UNII-LXG44NDL2T', 'ONO4059', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', '1351636-18-4 (free base)', 'Velexbru', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one', '6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one', '6-Amino-9-((3R)-1-(2-butynoyl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', '8H-Purin-8-one,6-amino-7,9-dihydro-9-((3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)', 'TIRABRUTINIB [USAN]', 'ONO-4059(Tirabrutinib)', 'TIRABRUTINIB [WHO-DD]', 'GTPL9265', 'CHEMBL4071161', 'SCHEMBL14798454', 'BDBM194087', '6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-8,9-dihydro-7H-purin-8-one', 'EX-A2358', 'GS4059', 'NSC797933', 'NSC800995', 'AKOS030526437', 'CS-5676', 'DB15227', 'NSC-797933', 'NSC-800995', 'ONO-4059; Tirabrutinib; GS-4059', '6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', 'AC-33638', 'AS-57314', 'HY-15771', 'ONO-4059 (GS-4059)', 'N13299', 'US9199997, 9', 'Q27283239', '8H-Purin-8-one, 6-amino-7,9-dihydro-9-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]-7-(4-phenoxyphenyl)-', 'Tirabrutinib', 'Tirabrutinib', '1351636-18-4']	454.175339	1.7294299999999998	both	mcedrug	pluskal_fda_drugs_5005_H14_id
LUKZNWIVRBCLON-GXOBDPJESA-N	LUKZNWIVRBCLON	CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	Ciclesonide	"['Ciclesonide', 'Alvesco', 'Omnaris', '126544-47-6', 'Zetonna', 'RPR251526', 'RPR 251526', 'RPR-251526', 'DTXSID9046659', 'Ciclesonide (Standard)', 'UNII-S59502J185', '(R)-11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with cyclohexanecarboxaldehyde, 21-isobutyrate', 'BI54903', '141845-82-1', 'DTXCID7026659', 'S59502J185', 'Ciclesonide [INN]', 'CICLESONIDE (MART.)', 'CICLESONIDE [MART.]', '[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate', '[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-6-Cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate', 'Pregna-1,4-diene-3,20-dione, 16,17-(((R)-cyclohexylmethylene)bis(oxy))-11-hydroxy-21-(2-methyl-1-oxopropoxy)-, (11beta,16alpha)-', 'Pregna-1,4-diene-3,20-dione, 16,17-((cyclohexylmethylene)bis(oxy))-11-hydroxy-21-(2-methyl-1-oxopropoxy)-, (11beta,16alpha(R))-', 'CICLESONIDE (EP MONOGRAPH)', 'CICLESONIDE [EP MONOGRAPH]', 'Osonase', 'Osonide', 'Omnair', 'Alvesco HFA', 'Omnaris HFA', 'Alvesco (TN)', 'Omnaris (TN)', 'Ciclesonide [USAN:INN]', 'ciclesonidum', 'Ciclesonida', 'BTR-15K', 'Ciclesonide (JAN/USAN/INN)', 'BTR-15', 'TBN-15', 'Aservo EquiHaler', 'NCGC00167484-01', 'Alvesco 80', 'Zetonna (TN)', 'Alvesco, Ciclesonide', 'BYK-20426', 'Alvesco 160', 'BY-9010', 'KS-1165', 'CICLESONIDE [MI]', 'CICLESONIDE [JAN]', 'CICLESONIDE [USAN]', 'CICLESONIDE [VANDF]', 'SCHEMBL3688', 'CICLESONIDE [WHO-DD]', 'B-9207-015', 'GTPL7469', 'el-87-6', 'CHEMBL2040682', 'CHEBI:31397', 'Ciclesonide, >=98% (HPLC)', 'HY-B0625R', 'CICLESONIDE [ORANGE BOOK]', 'R01AD13', 'R03BA08', 'WLZ3795', 'LUKZNWIVRBCLON-GXOBDPJESA-N', 'HMS3714N07', 'EX-A4195', 'HY-B0625', 'Tox21_112486', 'BDBM50247997', 's4646', 'AKOS015994702', 'AC-1330', 'CCG-269962', 'DB01410', 'NCGC00167972-01', 'Ciclesonide 100 microg/mL in Acetonitrile', 'C3701', 'CAS-141845-82-1', 'CS-0694790', 'NS00006507', 'C72110', 'D01703', 'A899067', 'EN300-19766990', 'SR-01000942227', 'Q5119448', 'SR-01000942227-1', 'Ciclesonide, European Pharmacopoeia (EP) Reference Standard', '(11?,16?)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)pregna-1,4-diene-3,20-dione', '(11beta,16alpha)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)pregna-1,4-diene-3,20-dione', '16alpha,17-((1R)-Cyclohexylmethylidenedioxy)-11beta,21-dihydroxypregna-1,4-diene-3,20-dione 21-(2-methylpropionate)', ""2-((6aR,6bS,7S,8aS,8bS,10R,11aR,12aS,12bS)-10-cyclohexyl-7-hydroxy-6a,8a-dimethyl-4-oxo-1,2,4,6a,6b,7,8,8a,11a,12,12a,12b-dodecahydro-8bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl)-2-oxoethyl isobutyrate"", '2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl 2-methylpropanoate', ""2-[(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-4a,6a-dimethyl-2-oxo-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-phenanthro[1',2':1,2]cyclopenta[3,4-d][1,3]dioxol-6b-yl]-2-oxoethyl 2-methylpropanoate"", ""2H-Naphth (2',1':4,5) indeno (1,2-d) (1,3) dioxole, pregna-1,4-diene-3,20-dione deriv."", 'PREGNA-1,4-DIENE-3,20-DIONE, 16,17-(((R)-CYCLOHEXYLMETHYLENE)BIS(OXY))-11-HYDROXY-21-(2-METHYL-1-OXOPROPOXY)-, (11.BETA.,16.ALPHA.)', 'PREGNA-1,4-DIENE-3,20-DIONE, 16,17-(((R)-CYCLOHEXYLMETHYLENE)BIS(OXY))-11-HYDROXY-21-(2-METHYL-1-OXOPROPOXY)-, (11beta,16alpha)', 'Ciclesonide', 'Ciclesonide', '126544-47-6']"	540.308704	4.703900000000005	both	mcedrug	pluskal_fda_drugs_5005_H14_id
NHUHCSRWZMLRLA-UHFFFAOYSA-N	NHUHCSRWZMLRLA	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	sulfisoxazole	"['sulfisoxazole', 'Sulfafurazole', '127-69-5', 'Sulphafurazole', 'Sulfisoxazol', 'Sulfafurazol', 'Sulfaisoxazole', 'Sulfofurazole', 'Gantrisin', 'Sulfisoxasole', 'Sulphaisoxazole', 'Sulfadimethylisoxazole', 'Alphazole', 'Amidoxal', 'Sulfalar', 'Sulfoxol', 'Sulfasoxazole', 'Sulfisonazole', 'Sulphafurazolum', 'Accuzole', 'Renosulfan', 'Soxomide', 'Sulfisoxazole dialamine', 'Sulfizin', 'Sulsoxin', 'Sosol', 'Roxosul tablets', 'Cosoxazole', 'Gantrisona', 'Gantrosan', 'Sulphafurazol', 'Sulphisoxazol', 'Sulphofurazole', 'Uritrisin', 'Chemouag', 'Entusil', 'Entusul', 'Isoxamin', 'Neazolin', 'Neoxazol', 'Soxisol', 'Stansin', 'Sulfagan', 'Sulfasol', 'Sulfazin', 'Thiasin', 'Unisulf', 'Pancid', 'Sulbio', 'Sulphadimethylisoxazole', '4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide', 'Norilgan-S', 'SK-Soxazole', 'Novosaxazole', 'Sulfafurazolum', 'Dorsulfan', 'Gantrisine', 'Novazolo', 'Saxosozine', 'Sodizole', 'Soxamide', 'Soxazole', 'Soxitabs', 'Sulfapolar', 'Sulfisin', 'Sulfizol', 'Sulfizole', 'Urisoxin', 'Roxosul', 'Urogan', 'Dorsulfan warthausen', 'Koro-sulf', 'Tl-azole', 'V-Sul', 'SOXO', 'Sulfisoxazolum', 'Sulphisoxazole', 'Vagilia', 'Azo Gantrisin', 'J-Sul', '3,4-Dimethyl-5-sulfonamidoisoxazole', '3,4-Dimethyl-5-sulfanilamidoisoxazole', '5-Sulfanilamido-3,4-dimethylisoxazole', 'Solfafurazolo', '3,4-Dimethyl-5-sulphonamidoisoxazole', '4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide', '3,4-Dimethylisoxazole-5-sulfanilamide', '3,4-Dimethyl-5-sulphanilamidoisoxazole', '3,4-Dimethylisoxazole-5-sulphanilamide', 'Benzenesulfonamide, 4-amino-N-(3,4-dimethyl-5-isoxazolyl)-', '5-Sulphanilamido-3,4-dimethyl-isoxazole', 'G-sox', '5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole', 'NCI-C50022', '5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole', 'N1-(3,4-Dimethyl-5-isoxazolyl)sulfanilamide', '5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole', ""N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide"", 'NU 445', 'U.S.-67', 'Sulfafurazolum [INN-Latin]', '4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide', 'CCRIS 568', 'Gantrizin', 'HSDB 797', 'Pediazole', 'CHEBI:102484', 'N(Sup1)-(3,4-Dimethyl-5-isoxazolyl)sulfanilamide', 'EINECS 204-858-9', 'NSC 13120', 'NSC-13120', 'NSC 683536', 'NSC-683536', 'BRN 0263871', 'Sulfafurazole (INN)', 'Sulfafurazole [INN]', 'DTXSID6021292', 'UNII-740T4C525W', 'N(sup 1)-(3,4-Dimethyl-5-isoxazolyl)sulfanilamide', 'AI3-24003', 'N(sup 1)-(3,4-Dimethyl-5-isoxazolyl)sulphanilamide', 'Gantrisin (TN)', 'NSC13120', '4-amino-N-(dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide', 'component of Azo-Sulfizin', '4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide', 'MFCD00003150', 'component of Azo Gantrisin', 'Sulfisoxazole [USP:JAN]', 'CHEMBL453', '740T4C525W', 'DTXCID001292', 'Sulfasoxizole', 'NU-445', 'N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide', 'N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide', '4-27-00-04747 (Beilstein Handbook Reference)', 'NSC33807', 'NSC38588', 'Sulfanilamide, N1-(3,4-dimethyl-5-isoxazolyl)-', '3,4-Dimethylisoxale-5-sulfanilamide', 'NSC683536', 'Sulfanilamide, N(sup 1)-(3,4-dimethyl-5-isoxazolyl)-', 'Sulfazin (VAN)', 'NCGC00016384-03', 'NCGC00016384-10', 'Azosulfizin', 'Sulphafuraz', '4-Amino-N-(3,4-dimethyl-isoxazol-5-yl)-benzenesulfonamide', 'Astrazolo', 'Bactesulf', 'Barazae', 'CAS-127-69-5', 'Resoxol', 'Roxoxol', 'Sulfagen', 'Suloxsol', 'Ganda', 'AZO GANTRISIN COMPONENT SULFISOXAZOLE', 'Solfafurazolo [DCIT]', 'Sulfisoxazole (USP:JAN)', 'N1-(3,4-Dimethyl-5-isoxazolyl)sulphanilamide', 'SULFISOXAZOLE COMPONENT OF AZO GANTRISIN', 'Sulfafurazolum (INN-Latin)', 'SULFAFURAZOLE (IARC)', 'SULFAFURAZOLE [IARC]', '5-(p-Aminobenzenesulfonamido)-3,4-dimethylisooxale', 'SULFAFURAZOLE (MART.)', 'SULFAFURAZOLE [MART.]', 'SULFISOXAZOLE (USP-RS)', 'SULFISOXAZOLE [USP-RS]', '4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide', 'SULFAFURAZOLE (EP MONOGRAPH)', 'SULFAFURAZOLE [EP MONOGRAPH]', '4-Amino-N-(3,4-dimethyl-isoxazol-5-yl) benzene-13C6-sulfonamide', 'SULFISOXAZOLE (USP MONOGRAPH)', 'SULFISOXAZOLE [USP MONOGRAPH]', 'WLN: T5NOJ CMSWR DZ& D1 E1', 'Sulfanilamide,4-dimethyl-5-isoxazolyl)-', 'SMR000037657', 'Benzenesulfonamide,4-dimethyl-5-isoxazolyl)-', 'US-67', 'SR-01000003085', 'Soxisol Tablets', 'NU445', 'Component of Azo Gantrisin Accuzole', 'Prestwick_726', 'Spectrum_001024', 'Tocris-0731', 'Prestwick0_000334', 'Prestwick1_000334', 'Prestwick2_000334', 'Prestwick3_000334', 'Spectrum2_001325', 'Spectrum3_001728', 'Spectrum4_000349', 'Spectrum5_001222', 'Azo-Sulfizin (Salt/Mix)', 'SULFISOXAZOLE [MI]', 'Azo Gantrisin (Salt/Mix)', 'Epitope ID:122240', 'SULFISOXAZOLE [JAN]', 'Sulfisoxazole (JP17/USP)', 'SULFISOXAZOLE [HSDB]', 'Sulfisoxazole, >=99.0%', 'Oprea1_680668', 'Oprea1_828173', 'SCHEMBL23467', 'BSPBio_000367', 'BSPBio_003376', 'KBioGR_000757', 'KBioSS_001504', 'SULFISOXAZOLE [VANDF]', 'MLS000028495', 'MLS000037737', 'MLS000563718', 'BIDD:GT0322', 'DivK1c_000579', 'SPECTRUM1500555', 'SPBio_001449', 'SPBio_002288', 'SULFAFURAZOLE [WHO-DD]', 'BPBio1_000405', 'N(sup 1)-(3,4-dimethyl-5-isoxazolyl)-sulfanilamide', 'GTPL12700', 'HMS501M21', 'KBio1_000579', 'KBio2_001504', 'KBio2_004072', 'KBio2_006640', 'KBio3_002596', '[(4-aminophenyl)sulfonyl](3,4-dimethylisoxazol-5-yl)amine', '4-amino-N-(3,4-dimethylisoxazol-5-yl)-benzenesulfonamide', 'NINDS_000579', 'HMS1569C09', 'HMS2092K13', 'HMS2096C09', 'HMS2233G23', 'HMS3259C06', 'HMS3266N17', 'HMS3374K11', 'HMS3411F03', 'HMS3655B03', 'HMS3675F03', 'HMS3713C09', 'Pharmakon1600-01500555', 'SULFISOXAZOLE [GREEN BOOK]', 'SULFISOXAZOLE [ORANGE BOOK]', 'HY-B0323', 'STR04988', 'Tox21_110409', 'Tox21_112958', 'Tox21_202265', 'Tox21_302851', 'BDBM50034452', 'CCG-39263', 'NSC-33807', 'NSC-38588', 'NSC757343', 's1916', 'AKOS000119074', 'AKOS000310021', 'Tox21_110409_1', 'AC-1941', 'DB00263', 'NC00536', 'NSC-757343', 'IDI1_000579', 'NCGC00016384-01', 'NCGC00016384-02', 'NCGC00016384-04', 'NCGC00016384-05', 'NCGC00016384-06', 'NCGC00016384-07', 'NCGC00016384-08', 'NCGC00016384-09', 'NCGC00016384-11', 'NCGC00016384-12', 'NCGC00016384-14', 'NCGC00016384-15', 'NCGC00023116-02', 'NCGC00023116-05', 'NCGC00023116-06', 'NCGC00023116-07', 'NCGC00023116-08', 'NCGC00256605-01', 'NCGC00259814-01', 'SBI-0051529.P003', 'UPCMLD00X127-69-5:001', 'AB00052104', 'NS00002072', 'SW196872-3', 'U0098', 'EN300-35024', 'Sulfisoxazole 1000 microg/mL in Acetonitrile', '3,4-DIMETHYLISOAXAZOLE-5-SULPHANILIMIDE', 'C07318', 'D00450', 'H10712', 'AB00052104-14', 'AB00052104_15', 'AB00052104_16', 'Q372598', 'Sulfisoxazole, VETRANAL(TM), analytical standard', '5-(4-Aminophenylsulphonamido)-3,4-dimethylisoxazole', 'J-005528', 'SR-01000003085-2', 'SR-01000003085-5', 'SR-01000003085-6', '5-(p-Aminobenzenesulphonamide)-3,4-dimethylisoxazole', 'BRD-K50859149-001-05-4', 'BRD-K50859149-001-10-4', 'Sulfanilamide, N(sup1)-(3,4-dimethyl-5-isoxazolyl)-', 'Sulfanilamide, N.sup1.-(3,4-dimethyl-5-isoxazolyl)-', 'Z90124784', '4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamid', 'F0848-0391', '4-amino-N-(3,4-dimethyl-5-isoxazolyl)benzene-sulfonamide', '4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide #', 'SULFANILAMIDE, N(1)-(3,4-DIMETHYL-5-ISOXAZOLYL)-', 'Sulfafurazole, European Pharmacopoeia (EP) Reference Standard', 'SULFANILAMIDE, N(SUP 1)-(3,4-DIMETHYL-5-ISOXAZOLYL)', 'Sulfisoxazole, United States Pharmacopeia (USP) Reference Standard', '4-amino-N-(3,4-dimethyl-2,5-dihydro-1,2-oxazol-5-ylidene)benzene-1-sulfonamide', 'InChI=1/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H', 'sulfisoxazole', 'Sulfisoxazole', '127-69-5']"	267.067762	0.6957900000000002	both	mcedrug	pluskal_fda_drugs_5005_H14_id
HEFNNWSXXWATRW-UHFFFAOYSA-N	HEFNNWSXXWATRW	CC(C)Cc1ccc(C(C)C(=O)O)cc1	CC(C)Cc1ccc(C(C)C(=O)O)cc1	ibuprofen	"['ibuprofen', '15687-27-1', '2-(4-Isobutylphenyl)propanoic acid', 'Motrin', 'Brufen', 'Advil', 'Nurofen', 'Dolgit', 'Liptan', 'Medipren', 'Nuprin', 'Anflagen', 'Buburone', 'Butylenin', 'Ibuprocin', 'Lamidon', 'Ebufac', 'Ibumetin', 'Mynosedin', 'Roidenin', 'Andran', 'Apsifen', 'Bluton', 'Epobron', 'Haltran', 'Nobfen', 'Nobgen', 'Trendar', 'Adran', 'PediaProfen', 'Rufen', '2-[4-(2-methylpropyl)phenyl]propanoic acid', 'Brufort', 'Ibuprohm', 'Inabrin', 'Nobfelon', 'Pantrop', 'Rebugen', 'Suspren', 'Tabalon', 'Burana', 'Anco', 'Urem', '(RS)-Ibuprofen', 'Ibu-slo', 'Brufanic', 'Napacetin', 'Ibufen', 'Ibuprin', 'Profen', 'Ibren', 'Cap-Profen', 'Tab-Profen', 'Ibu-Tab', 'Novoprofen', 'Proartinal', 'Amersol', 'Dibufen', 'Dolgin', 'Dolocyl', 'Lidifen', 'Optifen', 'Ostofen', 'Panafen', 'Paxofen', 'Proflex', 'Quadrax', 'Uprofen', 'Carol', 'Midol', 'Rafen', 'Cobo', 'Ifen', '4-Isobutylhydratropic acid', '(+-)-Ibuprofen', '(+/-)-Ibuprofen', 'Artril 300', 'p-Isobutylhydratropic acid', 'duralbuprofen', 'Balkaprofen', 'Betaprofen', 'Butacortelone', 'Daiprophen', 'Ibuprofeno', 'Ibuprofenum', 'Jenaprofen', 'Algofen', 'Amelior', 'Amibufen', 'Antagil', 'Antalfene', 'Antarene', 'Antiflam', 'Artofen', 'Bruflam', 'Bufigen', 'Bukrefen', 'Buracaps', 'Citalgan', 'Combiflam', 'Dansida', 'Dentigoa', 'Dignoflex', 'Dolgirid', 'Dolmaral', 'Dolofen', 'Dolofort', 'Dologel', 'Dolomax', 'Doloren', 'Doltibil', 'Dorival', 'Duobrus', 'Dysdolen', 'Easifon', 'Exneural', 'Femadon', 'Femafen', 'Femapirin', 'Femidol', 'Fenspan', 'Fibraflex', 'Gelufene', 'Gynofug', 'Ibubest', 'Ibubeta', 'Ibucasen', 'Ibudolor', 'Ibuflamar', 'Ibugesic', 'Ibuhexal', 'Ibulagic', 'Ibuleve', 'Ibulgan', 'Ibumerck', 'Ibupirac', 'Junifen', 'Kratalgin', 'Lebrufen', 'Librofem', 'Malafene', 'Manypren', 'Mensoton', 'Neobrufen', 'Nerofen', 'Noalgil', 'Nobafon', 'Noritis', 'Novadol', 'Novogent', 'Nuprilan', 'Opturem', 'Oralfene', 'Ostarin', 'Paduden', 'Perofen', 'Ranofen', 'Relcofen', 'Rhinadvil', 'Sadefen', 'Salivia', 'Seclodin', 'Sednafen', 'Seklodin', 'Seskafen', 'Siyafen', 'Solpaflex', 'Sugafen', 'Suprafen', 'Syntofene', 'Tatanal', 'Unipron', 'Alaxan', 'Anafen', 'Artril', 'Bloom', 'Brofen', 'Bufeno', 'Bupron', 'Cesra', 'Cunil', 'Dalsy', 'Dolibu', 'Dolven', 'Duafen', 'Emflam', 'Eputex', 'Ergix', 'Faspic', 'Fendol', 'Gofen', 'Grefen', 'Ibudol', 'Ibufug', 'Ibugel', 'Ibugen', 'Ibular', 'Ibulav', 'Ibumed', 'Ibusal', 'Ibutid', 'Inflam', 'Inoven', 'Ipren', 'Irfen', 'Isodol', 'Kesan', 'Lopane', 'Melfen', 'Midol 200', 'Moment', 'Narfen', 'Ozonol', 'Provon', 'Rofen', 'Rufin', 'Rupan', 'Stelar', 'Tempil', 'Tofen', 'Tonal', 'Upfen', 'Zofen', 'Drin', 'Ibol', 'Pediatric Advil', 'Apo-Ibuprofen', 'Brufen Retard', 'Deep Relief', 'Dolo-Dolgit', 'Ibu-Attritin', 'Neo-Helvagit', 'Novo-Profen', 'Ibu-slow', 'Neo-Mindol', 'Dolofen-F', 'Donjust B', 'Nagifen-D', 'Dura-Ibu', ""Children's Advil"", 'Motrin IB', ""Children's Motrin"", 'Togal N', '4-Isobutyl-alpha-methylphenylacetic acid', 'ACHES-N-PAIN', 'Dularbuprofen', 'Caldolor', 'Ibu-Tab 200', 'Ibuprofene', 'Ibuprophen', 'Pedea', 'alpha-(4-Isobutylphenyl)propionic acid', ""Children's Ibuprofen"", 'IP-82', 'Kontagripp Mono', 'Tabalon 400', 'Novo Dioxadol', 'Schmerz-Dolgit', 'Junior Strength Advil', '58560-75-1', 'Brufen 400', 'Emflam-200', 'DOLO PUREN', 'Hemagene Tailleur', 'Junior Strength Motrin', 'Act-3', 'Ak+C2278tren', 'Advil Liqui-Gels', 'Adex 200', 'Codral Period Pain', 'Junior Strength Ibuprofen', '(+-)-Ibuprophen', ""Children's Elixsure"", 'RD 13621', 'Am-Fam 400', 'IB-100', 'Alivium', '(+-)-p-Isobutylhydratropic acid', 'Advil migraine', 'U-18,573', 'Perrigo ibuprofen', 'Hydratropic acid, p-isobutyl-', '(4-Isobutylphenyl)-alpha-methylacetic acid', 'VUFB 9649', 'p-Isobutyl-2-phenylpropionic acid', 'MOTRIN MIGRAINE PAIN', '(+-)-2-(p-Isobutylphenyl)propionic acid', 'UCB 79171', 'alpha-(p-isobutylphenyl)propionic acid', 'CCRIS 3223', 'CHEBI:5855', 'rac Ibuprofen', ""CHILDREN'S ADVIL-FLAVORED"", 'HSDB 3099', 'UNII-WK2XYI10QM', 'Ibuprofene [INN-French]', 'Ibuprofenum [INN-Latin]', 'Advil Migraine Liqui-Gels', 'Racemic ibuprofen', 'WK2XYI10QM', 'Ibuprofeno [INN-Spanish]', 'alpha-p-Isobutylphenylpropionic acid', 'EINECS 239-784-6', 'Midol Liquid Gels', '(+-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-', 'NSC 256857', 'NSC-256857', 'BRN 2049713', 'alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'U 18573', 'U-18573', 'DTXSID5020732', 'Ibu', '2-(4-ISOBUTYLPHENYL)PROPIONIC ACID', 'M01AE01', '(+/-)-p-Isobutylhydratropic acid', '2-(p-Isobutylphenyl)propionic acid', 'MFCD00010393', 'NSC256857', 'CHEMBL521', '2-(4-Isobutyl-phenyl)-propionic acid', 'Acide (isobutyl-4-phenyl)-2 propionique', 'DTXCID90732', 'alpha-Methyl-4-(isobutyl)phenylacetic acid', 'MLS000069733', '(+/-)-2-(4-Isobutylphenyl)Propanoic Acid', 'Dolofin', 'Esprenit', 'R.D. 13621', 'Fenbid', 'Zafen', 'EC 239-784-6', 'COMBUNOX COMPONENT IBUPROFEN', 'REPREXAIN COMPONENT IBUPROFEN', 'VICOPROFEN COMPONENT IBUPROFEN', 'IBUPROFEN COMPONENT OF COMBUNOX', 'Ibuprofen [USAN:USP:INN:BAN:JAN]', 'SINE-AID IB COMPONENT IBUPROFEN', 'IBUPROFEN COMPONENT OF REPREXAIN', 'IBUPROFEN COMPONENT OF VICOPROFEN', '.alpha.-(p-isobutylphenyl)propionic acid', 'NCGC00015529-09', '.alpha.-(4-Isobutylphenyl)propionic acid', 'Acide (isobutyl-4 phenyl)-2 propionique', 'SMR000058184', 'IBUPROFEN COMPONENT OF SINE-AID IB', '(+/-)-2-(p-isobutylphenyl)propionic acid', '4-Isobutyl-.alpha.-methylphenylacetic acid', 'Ibuprofene (INN-French)', 'Ibuprofenum (INN-Latin)', 'ADVIL ALLERGY SINUS COMPONENT IBUPROFEN', 'Ibuprofeno (INN-Spanish)', 'IBUPROFEN (MART.)', 'IBUPROFEN [MART.]', 'IBUPROFEN (USP-RS)', 'IBUPROFEN [USP-RS]', ""CHILDREN'S ADVIL COLD COMPONENT IBUPROFEN"", 'ADVIL CONGESTION RELIEF COMPONENT IBUPROFEN', ""CHILDREN'S MOTRIN COLD COMPONENT IBUPROFEN"", 'IBUPROFEN COMPONENT OF ADVIL ALLERGY SINUS', ""Advil, Children's"", '.alpha.-Methyl-4-(2-methylpropyl)benzeneacetic acid', 'IBUPROFEN COMPONENT OF ADVIL CONGESTION RELIEF', ""IBUPROFEN COMPONENT OF CHILDREN'S ADVIL COLD"", ""IBUPROFEN COMPONENT OF CHILDREN'S MOTRIN COLD"", 'IBUPROFEN (EP MONOGRAPH)', 'IBUPROFEN (USP IMPURITY)', 'IBUPROFEN [EP MONOGRAPH]', 'IBUPROFEN [USP IMPURITY]', 'IBUPROFEN (USP MONOGRAPH)', 'IBUPROFEN [USP MONOGRAPH]', 'Midol IB Cramp Relief', 'Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, (A+/-)-', 'Bayer Select Pain Relief', 'Ibuprofen (USAN:USP:INN:BAN:JAN)', '2-(4-isobutylphenyl)propanoate', 'Motrin IB Gelcaps', 'alpha-(4-Isobutylphenyl)propionate', 'CAS-15687-27-1', 'Motrin (TN)', 'Advil (TN)', ""Children's Elixsure IB"", 'SR-01000000214', 'Actrogel', 'Cedaprin', 'Ibupril', 'IbuprofenJunior', 'Ibuprox', 'Probufen', 'Proprinal', 'Aktren', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-', 'ibuprofeninfants', 'Ibutab', 'kidgets infants', 'MotrinInfants', 'DragonTabs', 'Ibux', 'Advil Liquigels', 'Childrens Advil', 'CounterActIB', 'Dolex Children', 'Dover Addaprin', 'Ibuprofen Mini', 'Ibuprofen Minis', 'Ibuprofen Oral', 'ibuprofen tablet', 'Infants Motrin', 'profen ibinfants', 'Uline Ibuprofen', 'Welby Ibuprofen', 'Xpect Ibuprofen', 'Ibuprofen Ib', 'Infants Advil', 'Medique Iprin', 'Flex-prin', 'CDT-ibuprofen', 'Childrens Motrin', 'Dolex Flex', 'Equate Ibuprofen', 'IbuprofenSoftgels', 'Leader Ibuprofen', 'MFCD00069290', 'Nurofen Meltlets', 'Rexall Ibuprofen', 'Zee Ibutab', 'Profen Ib', 'Aramark Ibuprofen', 'Assured Ibuprofen', 'Ibuprofen Tablets', 'IbuprofenChildrens', 'Infants Ibuprofen', 'Sunmark Ibuprofen', 'Topcare Ibuprofen', 'AeroTab Ibuprofen', 'CareOne Ibuprofen', 'IbuprofenDye Free', 'IbuprofenDye-Free', 'Fast Pain Relief', 'Rx Act Ibuprofen', '(y)-Ibuprofen', 'Equaline Ibuprofen', 'Ibuprofen Migraine', 'Ibuprofen Softgels', 'Ibuprofen Thompson', 'profen IBchildrens', 'Redicare Ibuprofen', 'Ibuprofen 200mg', 'Ibuprofen,(S)', '(+) ibuprofen', 'Childrens Ibuprofen', 'Unishield Ibuprofen', 'Care One Ibuprofen', 'Circle K Ibuprofen', 'Dye Free Ibuprofen', 'Dye-Free Ibuprofen', 'IBU Tabs', 'Ibuprofen (Advil)', 'MoreBrand Ibuprofen', 'Acide (isobutyl-4-phenyl)-2 propionique [French]', '(?)-Ibuprofen', 'CAREALL Ibuprofen', 'Ibuprofen 200', 'Motrin IB Migraine', 'Dg Health Ibuprofen', 'Ibuprofen [USAN]', 'Moorebrand Ibuprofen', 'dye-free pain relief', 'Ibuprofen 200 mg', 'Medi-first Ibuprofen', 'Basic Care Ibuprofen', 'EPROBRON', 'Good Sense Ibuprofen', 'IBUOROFEN', 'IBUPAK', 'IBUPFROFEN', 'Otis Clapp Ultraprin', 'Sound Body Ibuprofen', 'Sunmark Ibuprofen Ib', 'Caring mill ibuprofen', 'Ibuprofen (NSAID)', 'Up and Up Ibuprofen', 'p-Isobutylhydratropate', 'Health Mart Ibuprofen', 'Pain Relief Ibuprofen', 'Combunox (Salt/Mix)', 'I buprofen 200 mg', 'IBUPROFEN CA', 'KOSHER MEDS', '(A+/-)-Ibuprofen', 'betr remedies ibuprofen', 'Clear Choice Ibuprofen', 'Crane Safety Ibuprofen', 'Henry Schein Ibuprofen', 'Medique at Home Iprin', 'Members Mark Ibuprofen', 'sunmark ibuprofeninfants', 'Direct Safety Ibuprofen', 'Harris Teeter Ibuprofen', ""INFANT'S ADVIL"", 'Spectrum_000849', 'leader infants ibuprofen', 'equate ibuprofenchildrens', 'IBUPROFEN [INN]', 'IBUPROFEN [JAN]', 'Opera_ID_554', 'care one ibuprofeninfants', 'IBUPROFEN [MI]', 'Preferred Plus Ibuprofen', 'rx act ibuprofenchildrens', 'Signature Care Ibuprofen', 'Ibuprofen, Caseys 4good', 'VALUMEDS IBUPROFEN', 'Childrens Ibuprofen fruit', 'Childrens Ibuprofen grape', 'IBUPROFEN [HSDB]', 'IBUPROFEN [INCI]', 'Ibuprofen Mini 200 mg', 'Sunmark ibuprofenchildrens', 'Topcare ibuprofenchildrens', 'Family Wellness Ibuprofen', 'First Aid Only Ibuprofen', 'Handy Solutions Ibuprofen', 'Health Mart Ibuprofen Ib', 'IBUPROFEN200 MG', 'Lil Drug Store Ibuprofen', 'Physicians Care Ibuprofen', 'Spectrum2_000129', 'Spectrum3_000465', 'Spectrum4_000015', 'Spectrum5_000862', 'Topcare Infants Ibuprofen', 'Welby Childrens Ibuprofen', 'Childrens Ibuprofen 100', 'IBUPROFEN [VANDF]', 'IBUPROFEN Tablet coated', 'Ibuprofen Tablets, coated', 'IbuprofenImmediate Release', 'Dye-Free Ibuprofen 200', 'Equaline ibuprofenchildrens', 'Medi-first Plus Ibuprofen', 'WLN: QVY&R DIY', 'careone childrens ibuprofen', 'CBMicro_005634', 'COMPRESSO IBU 66', 'Green Guard Ibupro Relief', 'IBUPROFEN 100', 'IBUPROFEN 250', 'Leader Childrens Ibuprofen', 'Care One ibuprofenchildrens', 'COMPRESSO IBU 66S', 'Epitope ID:139973', 'Good Sense ibuprofeninfants', 'p-isobutyl-hydratropic acid', 'Topcare Childrens Ibuprofen', 'I 4883', 'basic care infants ibuprofen', 'Cambridge id 5152402', 'family wellness ibuprofen ib', 'IBUPROFEN [WHO-DD]', 'IBUPROFEN [WHO-IP]', 'SCHEMBL3001', 'Equaline Childrens Ibuprofen', 'Ibuprofen Capsules 200 mg', 'Kirkland Signature Ibuprofen', '24/7 Life IBUPROFEN', 'Berkley and Jensen Ibuprofen', 'McKesson Ibuprofen 200 mg', '365 everday value ibuprofen', 'Childrens Ibuprofen bubblegum', 'Dye Free Childrens Ibuprofen', 'Green Guard Ibuprofen Relief', 'Isobutylpropanoicphenolic acid', 'Lopac0_000691', 'BSPBio_002170', 'Concentrated ibuprofen infants', 'Good Sense IbuprofenChildrens', 'Help I Have An Aching Body', 'IBUPROFEN [EMA EPAR]', 'KBioGR_000389', 'KBioSS_001329', '365 everyday value ibuprofen', 'APROFENREGULAR STRENGTH', 'DG Health childrens ibuprofen', 'Ibuprofen tablet, film-coated', 'MLS001146965', 'p-Isobutyl-2-phenylpropionate', 'Pain Relief Anti Inflammatory', 'sunmark childrens ibuprofen ib', 'BIDD:GT0050', 'COMPRESSO IBU 85 PAR', 'DivK1c_000887', 'Harris Teeter IbuprofenInfants', 'SPECTRUM1500347', 'Basic Care Childrens Ibuprofen', 'caring mill childrens ibuprofen', 'core values childrens ibuprofen', 'Easy Care First Aid Ibuprofen', 'Good Sense Childrens Ibuprofen', 'Ibuprofen, >=98% (GC)', 'Preferred Plus Ibuprofen 200', 'Quality Choice Ibuprofen 200', 'Sound Body Childrens Ibuprofen', 'SPBio_000178', 'Up and Up Childrens Ibuprofen', 'Ibuprofen (JP17/USP/INN)', 'Ibuprofen, 1mg/ml in Methanol', 'Pain Reliever / Fever Reducer', 'alpha-p-Isobutylphenylpropionate', 'GTPL2713', 'Health Mart Childrens Ibuprofen', 'Kirkland Signature Ibuprofen Ib', 'Motrin IB Gelcaps (Salt/Mix)', 'Pain Relief-Ibuprofen 200 mg', 'parents choice infants ibuprofen', 'IBUPROFEN [ORANGE BOOK]', 'Ibuprofen Tablets USP, 200mg', '2-p-isobutylphenylpropionic acid', 'Good Neighbor Pharmacy Ibuprofen', 'Signature Care Infants Ibuprofen', 'Toxicology Saliva Collection Kit', 'HEFNNWSXXWATRW-UHFFFAOYSA-', 'HMS502M09', 'KBio1_000887', 'KBio2_001329', 'KBio2_003897', 'KBio2_006465', 'KBio3_001390', 'Advil Cold & Sinus (Salt/Mix)', 'C01CB16', 'Childrens Ibuprofen 100Dye Free', 'G02CC01', 'Harris Teeter Childrens Ibuprofen', 'M02AA13', 'R02AX02', 'Childrens Ibuprofen blue raspberry', 'Ibuprofen 1.0 mg/ml in Methanol', 'NINDS_000887', 'Sine-Aid IB Caplets (Salt/Mix)', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl), (+-)-', 'Health Mart childrens ibuprofen ib', 'HMS1920F15', 'HMS2089P05', 'HMS2091N03', 'HMS2230N04', 'HMS3259G05', 'HMS3262K03', 'HMS3372M09', 'HMS3649M11', 'HMS3651A15', 'HMS3884I04', 'IBUPROFEN Capsule, Liquid-filled', 'Pharmakon1600-01500347', 'Signature Care Childrens Ibuprofen', 'Childrens Ibuprofen Oral Suspension', 'Family Wellness Childrens Ibuprofen', 'IBUPROFENUM [WHO-IP LATIN]', 'Pediacare Childrens Ibuprofen Berry', 'BCP10423', 'BCP20325', 'BCP25225', 'ZAG-1701', '( inverted question mark)-Ibuprofen', '(.+-.)-p-Isobutylhydratropic acid', ""Children's Elixsure IB (Salt/Mix)"", 'IbuprofenPain Reliever/Fever Reducer', 'Tox21_110170', 'Tox21_201384', 'Tox21_302829', 'Tox21_500691', '1189866-35-0 (unlabeled)', ""2-(4'-isobutylphenyl)propionic acid"", '2-(4-isobutylphenyl) propanoic acid', '2-(4-isobutylphenyl) propionic acid', '2-(4-isobutylphenyl)-propionic acid', 'BDBM50009859', 'CCG-38947', 'COMBOGESIC COMPONENT IBUPROFEN', 'NSC757073', 's1638', '(.+/-.)-p-Isobutylhydratropic acid', '2-(4-isobutylphenyl)-propionoic acid', 'Ibuprofen Pain Reliever/fever Reducer', 'IbuprofenPain Releiver/ Fever Reducer', 'IbuprofenPain Reliever/ Fever Reducer', ""2-(4'-isobutylphenyl)-propionic acid"", 'AKOS003237488', 'AKOS016340658', 'IbuprofenFast relief medicine for pain', 'Propanoic acid, 2-(4-isobutylphenyl)', 'Tox21_110170_1', '( inverted exclamation markA)-Ibuprofe', 'CS-1931', 'DB01050', 'KS-5029', 'LP00691', 'NC00458', 'NSC-757073', 'SB19113', 'SDCCGSBI-0050669.P005', 'ST-1482', 'alpha-(4-isobutylphenyl)-propionic acid', 'alpha-(p-isobutylphenyl)-propionic acid', 'Cabinet Pain Reliever and Fever Reducer', 'IBUPROFEN COMPONENT OF COMBOGESIC', 'IDI1_000887', '2-(4-Isobutylphenyl)propionic Acid-d3;', 'Good Neighbor Pharmacy ibuprofenchildrens', 'NCGC00015529-04', 'NCGC00015529-05', 'NCGC00015529-06', 'NCGC00015529-07', 'NCGC00015529-08', 'NCGC00015529-10', 'NCGC00015529-12', 'NCGC00015529-13', 'NCGC00015529-14', 'NCGC00015529-15', 'NCGC00015529-18', 'NCGC00015529-32', 'NCGC00089819-02', 'NCGC00089819-03', 'NCGC00089819-04', 'NCGC00089819-05', 'NCGC00089819-06', 'NCGC00089819-07', 'NCGC00256416-01', 'NCGC00258935-01', 'NCGC00261376-01', 'rac Ibuprofen (1.0 mg/mL in Methanol)', 'AC-11312', 'BI166241', 'HY-78131', 'NCI60_002065', 'SY046826', 'SY068330', 'Good Neighbor Pharmacy Childrens Ibuprofen', 'Ibuprofen, Vetec(TM) reagent grade, 97%', 'SBI-0050669.P004', '.alpha.-2-(p-Isobutylphenyl)propionic acid', 'Ibuprofen, meets USP testing specifications', '(.+-.)-2-(p-Isobutylphenyl)propionic acid', '4-Isobutylphenyl)-.alpha.-methylacetic acid', 'AM20060782', 'BB 0258487', 'EU-0100691', 'FT-0601629', 'FT-0642971', 'FT-0655194', 'FT-0670257', 'FT-0670258', 'Health Sense Infants IbuprofenOral Suspension', 'I0415', 'Ibuprofen Directly compressible granules 66%', 'NS00000214', 'SW203738-2', '(.+/-.)-2-(p-Isobutylphenyl)propionic acid', 'Ibuprofen, VETRANAL(TM), analytical standard', '(r/s)-alpha-methyl-4-isobutylphenylacetic acid', 'C01588', 'D00126', 'EN300-120638', 'Ibuprofen (NSAID)Pain Releiver/ Fever Reducer', 'Ibuprofen(NSAID) Pain Releiver/ Fever Reducer', 'AB00052020-16', 'AB00052020-17', 'AB00052020_18', 'AB00052020_19', '(RS)-2-(4-(2-Methylpropyl)phenyl)propanoic acid', 'A831926', 'Q186969', 'Up and Up Dye Free Infants Concentrated Ibuprofen', 'J-009349', 'SR-01000000214-2', 'SR-01000000214-4', 'BRD-A17655518-001-02-0', 'BRD-A17655518-001-12-9', 'SR-01000000214-13', 'F2173-0233', 'Ibuprofen, British Pharmacopoeia (BP) Reference Standard', 'Z1695709473', '(+/-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid', 'Ibuprofen, European Pharmacopoeia (EP) Reference Standard', 'Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl), (+/-)-', 'Ibuprofen, United States Pharmacopeia (USP) Reference Standard', 'Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl), (.+/-.)-', 'BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL), (+/-)-', 'Dexibuprofen;(S)-Ibuprofen; L 669455; L-669,455, MK 233; MK-233', 'Ibuprofen, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ibuprofen for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)', 'ibuprofen', 'Ibuprofen', '15687-27-1']"	206.13068	2.9637800000000007	missing	mcedrug	pluskal_fda_drugs_5005_H14_id
GIJXKZJWITVLHI-YOFSQIOKSA-N	GIJXKZJWITVLHI	CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2	benztropine	['benztropine', 'Benzatropine', '86-13-5', 'Cobrentin', 'Tropine benzohydryl ether', 'Cogentinol', 'Benzatropina', 'Benzatropinum', 'Benztropinum', 'Cogentine', 'Akitan', 'Apo Benztropine', '3endo-benzhydryloxytropane', 'Benzatropinum [INN-Latin]', 'Benzatropina [INN-Spanish]', '3alpha-(diphenylmethoxy)tropane', 'HSDB 3014', 'NK 02', '(1R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane', '1NHL2J4X8K', 'Pseudobenztropine', 'CHEBI:3048', 'DTXSID9022659', '3alpha-(Diphenylmethoxy)-1alphaH,5alphaH-tropane', 'NK-02', 'Benzatropine (INN)', 'Benzatropine [INN]', '802597-90-6', 'Benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether', '3alpha-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane', 'NCGC00159471-02', '(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane', 'DTXCID502659', '8-Azabicyclo[3.2.1]octane,3-(diphenylmethoxy)-8-methyl-, (3-endo)-', 'CAS-86-13-5', '8-Azabicyclo(3.2.1)octane, 3-(diphenylmethoxy)-8-methyl-, endo-', '132-17-2', 'Benzatropine [INN:BAN]', 'UNII-1NHL2J4X8K', '8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, (3-endo)-', '8-AZABICYCLO(3.2.1)OCTANE, 3-(DIPHENYLMETHOXY)-8-METHYL-, (3-ENDO)-', 'benztropine-mesylate', 'BENZTROPINE [MI]', 'NCGC00094600-01', 'BENZTROPINE [HSDB]', 'BENZTROPINE [VANDF]', '3alpha-diphenylmethoxytropane', '1.alpha.H,5.alpha.H-Tropane, 3.alpha.-(diphenylmethoxy)-', 'SCHEMBL35388', 'BENZATROPINE [WHO-DD]', '1alphaH,5alphaH-tropane, 3alpha-(diphenylmethoxy)-', '8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, endo-', 'CHEMBL438151', 'GTPL7601', 'SCHEMBL5960155', 'SCHEMBL8659140', 'CHEMBL1201203', 'CHEMBL1618180', '3-alpha-(diphenylmethoxy)tropane', 'CHEBI:94707', 'BDBM429529', 'med.21724, Compound Benztropine', 'Tox21_111303', 'Tox21_111695', 'BDBM50366775', 'AKOS025310493', 'DB00245', 'NCGC00013495-15', 'NCGC00013495-18', 'NCGC00373219-02', 'NCGC00507745-01', 'C06846', 'D07511', 'AB01566865_01', 'EN300-6492989', 'Q415026', 'BRD-K68804560-066-01-2', '1-alpha-H,5-alpha-H-Tropane, 3-alpha-(diphenylmethoxy)-', '(1S,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane', '(1R,3r,5S)-3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane', '(1R,5S)-3-[di(phenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane', '(3-endo)-3-[(diphenylmethyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane', 'CXQ', 'Benztropine (mesylate)', 'benztropine', 'Benztropine (mesylate)', '132-17-2']	307.193614	4.308380000000004	positive	mcedrug	pluskal_fda_drugs_5005_H14_id
CTPOHARTNNSRSR-APJZLKAGSA-N	CTPOHARTNNSRSR	CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21	CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O	beraprost	['beraprost', 'Beraprostum', 'MDL-201229', 'ML-1229', '88430-50-6', 'MDL 201229', 'ML 1229', '35E3NJJ4O6', 'TRK-100STP FREE ACID', 'BERAPROST [USAN]', 'Beraprost [USAN:INN]', 'Beraprostum [INN-Latin]', 'UNII-35E3NJJ4O6', '1H-Cyclopenta(b)benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-', 'BERAPROST [INN]', 'BERAPROST [MI]', 'BERAPROST [WHO-DD]', 'SCHEMBL34593', 'CHEMBL1207745', 'DTXSID7049136', 'SCHEMBL16904620', 'CHEBI:135633', 'CTPOHARTNNSRSR-APJZLKAGSA-N', '4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl]butanoic acid', 'MDL201229', 'ML1229', '(+-)-(1R,2R,3aS,8bS)-2,3,3a,8b-Tetrahydro-2-hydroxy-1-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta(b)benzofuran-5-butyric acid', '2-Hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta(b)benzofuran-5-butanoic acid', 'A842581', '(+/-)-(1R,2R,3AS,8BS)-2,3,3A,8B-TETRAHYDRO-2-HYDROXY-1-((E)-(3S,4RS)-3-HYDROXY-4-METHYL-1-OCTEN-6-YNYL)-1H-CYCLOPENTA(B)BENZOFURAN-5-BUTYRIC ACID', '(1R,2R,3aS,8bS)-2,3,3a,8b-tetrahydro-2-hydroxy-1-[(3S,1E)-3-hydroxy-4-methyl-1-octene-6-ynyl]-5-(3-carboxypropyl)-1H-cyclopenta[b]benzofuran', '218432-32-7', '4-[(1R,2R,3aS,8bS)-1-[(E,3S)-4-methyl-3-oxidanyl-oct-1-en-6-ynyl]-2-oxidanyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid', '4-{(1R,2R,3aS,8bS)-2-hydroxy-1-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoic acid', 'RAC-4-((1R,2R,3AS,8BS)-2-HYDROXY-1-((1E,3S,4RS)-3-HYDROXY-4-METHYLOCT-1-EN-6-YNYL)-2,3,3A,8B-TETRAHYDRO-1H-CYCLOPENTA(B)(1)BENZOFURAN-5-YL)BUTANOIC ACID', 'rel-4-((1R,2R,3aS,8bS)-2-Hydroxy-1-((3S,E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl)butanoic acid', 'Beraprost (sodium)', '496807-11-5', 'beraprost', 'Beraprost (sodium)', '496807-11-5']	398.209324	2.714070000000001	both	mcedrug	pluskal_fda_drugs_5005_H14_id
QLGKMLRGKPKGKI-QWQCQAQZSA-N	QLGKMLRGKPKGKI	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1	CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	ALARELIN	['ALARELIN', 'ALARELIN ACETATE', '79561-22-1', 'Dalareline', 'Dalarelin', 'LHRH-A2', 'NJS328SUA7', 'ALARELIN [WHO-DD]', 'GTPL9342', 'CHEMBL3272561', 'SCHEMBL11315269', 'DTXSID40873497', 'TAP-127', 'AMY25366', 'HY-P0048', 'AKOS030213241', 'AKOS030260542', 'CCG-270649', 'NCGC00485985-01', 'AY-25205', 'WY-18481', 'CS-0015083', 'Glp-His-Trp-Ser-Tyr-D-Ala-Leu-Arg-Pro-NHEt', 'L-4513', 'A839717', 'Alarelin (Acetate)', '79561-22-1 (acetate); 148029-26-9 (free base).', '(S)-1-((3S,6S,9S,12S,15R,18S,21S)-3-((1H-imidazol-5-yl)methyl)-6-((1H-indol-3-yl)methyl)-21-(3-((diaminomethylene)amino)propyl)-12-(4-hydroxybenzyl)-9-(hydroxymethyl)-18-isobutyl-15-methyl-1,4,7,10,13,16,19-heptaoxo-1-((S)-5-oxopyrrolidin-2-yl)-2,5,8,11,14,17,20-heptaazadocosan-22-oyl)-N-ethylpyrrolidine-2-carboxamide diacetate', 'Alarelin Acetate- Bio-X', 'ALARELIN ACETATE [WHO-DD]', 'DPWSRXJWCYEGIV-PFHUABGLSA-N', 'DTXSID401338739', 'AKOS030526179', 'CS-1172', 'AS-74852', 'BA164142', 'HY-17405', '5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-alanyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide acetate (1:2)', 'ALARELIN', 'Alarelin (Acetate)', '79561-22-1']	1166.598512	-3.5192600000000205	both	mcedrug	pluskal_fda_drugs_5005_H14_id
BLGXFZZNTVWLAY-SCYLSFHTSA-N	BLGXFZZNTVWLAY	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4	Yohimbine	"['Yohimbine', '146-48-5', 'Yohimbin', 'Quebrachin', 'Corynine', 'Quebrachine', 'APHRODINE', 'Aphrosol', 'Yohimbic acid methyl ester', '(+)-Yohimbine', 'Actibine', 'Johimbin', 'Yohimbinum', 'EINECS 205-672-0', 'UNII-2Y49VWD90Q', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)-', 'BRN 0097276', '2Y49VWD90Q', 'CCRIS 9415', '17-Hydroxyyohimban-16-carboxylic acid methyl ester', 'DTXSID9040130', 'CHEBI:10093', 'methyl 17alpha-hydroxyyohimban-16alpha-carboxylate', 'CHEMBL15245', '17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester', 'DTXCID7020130', '(16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester', '4-25-00-01237 (Beilstein Handbook Reference)', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'YOHIMBINE CHLORIDE', 'CHEMBL537669', 'Yohimbine (DCF)', 'CAS-146-48-5', 'methyl hydroxy[?]carboxylate', 'trans-Quinolizidine yohimbine', 'Yohimbe bark', 'SR-01000075297', 'Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.', 'YohimbeHydrochloride', 'Amberlite CG 400', 'NSC19509', 'YOHIMBINE [MI]', 'Prestwick0_000584', 'Prestwick1_000584', 'Prestwick2_000584', 'Prestwick3_000584', 'Yohimban-16-alpha-carboxylic acid, 17-alpha-hydroxy-, methyl ester', 'YOHIMBINE [VANDF]', 'YOHIMBINUM [HPUS]', 'cid_6169', 'cid_8969', 'YOHIMBE HYDROCHLORIDE', 'YOHIMBINE [WHO-DD]', 'Lopac0_001210', 'SCHEMBL33954', 'BSPBio_000428', 'BSPBio_001236', 'GTPL102', 'KBioGR_000576', 'KBioSS_000576', 'MLS000728591', 'SPBio_002647', 'BPBio1_000472', 'Yohimbol-16alpha-carboxylic acid, methyl ester (6CI)', 'BCBcMAP01_000032', 'KBio2_000576', 'KBio2_003144', 'KBio2_005712', 'KBio3_001031', 'KBio3_001032', 'BLGXFZZNTVWLAY-SCYLSFHTSA-N', 'Bio1_000455', 'Bio1_000944', 'Bio1_001433', 'Bio2_000458', 'Bio2_000938', 'HMS1362N17', 'HMS1792N17', 'HMS1990N17', 'HMS2089G19', 'HMS2234C18', 'Tox21_110019', 'BDBM50013515', 'BDBM50203564', 'MFCD00005093', 'AKOS015902024', 'Tox21_110019_1', 'Yohimban-16-.alpha.-carboxylic acid, 17-.alpha.-hydroxy-, methyl ester', 'Yohimban-16alpha-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI)', 'CCG-205284', 'CS-5173', 'DB01392', 'GS-5751', 'SDCCGSBI-0051177.P002', 'IDI1_002213', 'MRF-0000020', 'SMP1_000320', 'NCGC00013260-01', 'NCGC00025018-05', 'NCGC00025018-06', 'NCGC00025018-07', 'NCGC00025018-10', 'NCGC00025018-11', 'NCGC00025018-17', 'HY-12715', 'SMR000470778', '17a-hydroxy-16a-methoxycarbonyl-yohimbane', 'NS00003970', 'C09256', 'D08685', 'H10057', 'EN300-19731915', 'Q412226', 'SR-01000075297-5', 'BRD-K35586044-001-02-6', 'BRD-K35586044-003-03-0', 'BRD-K35586044-003-11-3', '17.ALPHA.-HYDROXY-20-.ALPHA.-YOHIMBAN-16-.BETA.-CARBOXYLIC ACID, METHYL ESTER', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)- (9CI)', ""(1R,2S,4aR,13bS,14aS)-2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2'',3'':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester hydrochloride"", '103834-06-6', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate', 'Yohimbine', 'Yohimbine', '146-48-5']"	354.194343	2.10926	positive	mcedrug	pluskal_fda_drugs_5005_H14_id
NWIUTZDMDHAVTP-UHFFFAOYSA-N	NWIUTZDMDHAVTP	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	betaxolol	['betaxolol', '63659-18-7', 'Betaxololum', 'Betoptic', 'Kerlone', 'Betaxololum [INN-Latin]', 'Betaxolol S', 'SL 75212', 'UNII-O0ZR1R6RZ2', 'O0ZR1R6RZ2', 'Betaxolol (INN)', '1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol', 'CHEBI:3082', 'DTXSID2022674', 'ALO-140102 FREE BASE', 'SL-7521210 FREE BASE', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-', 'DTXCID102674', 'KERLEDEX', 'NCGC00015159-06', 'BETAXOLOL [INN]', 'Betaxololum (INN-Latin)', '1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', 'Betaxolol [INN:BAN]', 'SL-75212-10', 'Dextrobetaxolol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol', '1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol', 'Betaxolol (TN)', 'CAS-63659-18-7', '(R)-Betaxolol; (+)-Betaxolol', 'betaxololo', '1-(isopropylamino)-3-(p-(cyclopropylmethoxyethyl)phenoxy)-2-propanol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(propan-2-ylamino)propan-2-ol', '2-Propanol, 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-', 'Betaxolol (Betoptic)', 'BETAXOLOL [MI]', 'Prestwick0_000382', 'Prestwick1_000382', 'Prestwick2_000382', 'Prestwick3_000382', 'BETAXOLOL [VANDF]', 'CHEMBL423', 'BETAXOLOL [WHO-DD]', 'Lopac0_000193', 'SCHEMBL23530', 'BSPBio_000563', 'GTPL549', '108008-51-1', 'SPBio_002484', 'BPBio1_000621', 'C07AB05', 'S01ED02', 'HMS2089I07', 'HMS3655P17', 'HMS3884L05', 'HY-B0381', 'Tox21_110091', 'BDBM50405521', 's2091', '(R)-1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol', 'AKOS015841671', 'Tox21_110091_1', 'AC-1115', 'CCG-204288', 'DB00195', 'SDCCGSBI-0050181.P002', '1-[(4-{2-[(cyclopropylmethyl)oxy]ethyl}phenyl)oxy]-3-[(1-methylethyl)amino]propan-2-ol', 'MRF-0000336', 'NCGC00015159-04', 'NCGC00015159-05', 'NCGC00015159-08', 'NCGC00015159-09', 'NCGC00015159-11', 'NCGC00015159-13', 'NCGC00015159-14', 'NCGC00015159-23', 'NCGC00024863-03', 'NCGC00024863-04', 'AS-14125', 'Cobalt,[(1,2,5,6-h)-1,5-cyclooctadiene][(1,2,3,4,5-h)-1-(trifluoroacetyl)-2,4-cyclopentadien-1-yl]-', 'FT-0773524', 'NS00006058', 'SW196917-5', 'C06849', 'C75987', 'D07526', 'A834454', 'EN300-18552812', 'L000125', 'Q794162', 'Q-200713', 'BRD-A02759312-003-03-9', 'BRD-A02759312-003-11-2', '(+/-)-1-(Isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', '(.+/-.)-1-[p-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)-2-propanol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-propanol', '1-(4-[2-(Cyclopropylmethoxy)ethyl]phenoxy)-3-(isopropylamino)-2-propanol #', '1-[4-(2-(Cyclopropylmethyloxy)ethyl]-phenoxy]-3-[(1-methylethyl)amino]-2-propanol', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol;Betaxolol', '1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol', 'Betaxolol hydrochloride', '63659-19-8', 'Betaxolol HCL', 'Betoptima', 'Kerlon', 'Lokren', 'Betaxolol (hydrochloride)', 'Betoptic S', 'alo 1401-02', 'EINECS 264-384-3', 'UNII-6X97D2XT0O', 'NSC-760048', 'SL75212', '6X97D2XT0O', 'Betaxolol hydrochloride (Betoptic)', 'MFCD00242959', 'SL 75 212-10', 'ALO-140102', 'ALO-1401-02', 'MLS000863279', 'SL-7521210', 'CHEBI:643228', 'SL-75.212-10', '1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-isopropylaminopropan-2-ol hydrochloride', 'NSC 760048', 'Betaxolol hydrochloride [USAN:USP:JAN]', 'SMR000058420', 'SL 75.212-10', 'KERLEDEX COMPONENT BETAXOLOL HYDROCHLORIDE', '1-(Isopropylamino)-3-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)propan-2-ol hydrochloride', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride', 'BETAXOLOL HYDROCHLORIDE COMPONENT OF KERLEDEX', 'BETOPTIC PILO COMPONENT BETAXOLOL HYDROCHLORIDE', 'Betaxolo Hydrochloride', 'BETAXOLOL HYDROCHLORIDE COMPONENT OF BETOPTIC PILO', 'BETAXOLOL HYDROCHLORIDE (MART.)', 'BETAXOLOL HYDROCHLORIDE [MART.]', '1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-isopropylamino-2-propanol hydrochloride', 'BETAXOLOL HYDROCHLORIDE (USP-RS)', 'BETAXOLOL HYDROCHLORIDE [USP-RS]', 'Betaxolol hydrochloride (USAN:USP:JAN)', '(+/-)-1-(P-(2-(CYCLOPROPYLMETHOXY)ETHYL)PHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL HYDROCHLORIDE', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-, hydrochloride, (+-)-', '2-PROPANOL, 1-(4-(2-(CYCLOPROPYLMETHOXY)ETHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-, HYDROCHLORIDE, (+/-)-', 'Chemical Name: 1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-isopropylamino-2-propanol hydrochloride', 'Betaxolol hydrochloride [USAN]', 'BETAXOLOL HYDROCHLORIDE (EP MONOGRAPH)', 'BETAXOLOL HYDROCHLORIDE [EP MONOGRAPH]', 'BETAXOLOL HYDROCHLORIDE (USP MONOGRAPH)', 'BETAXOLOL HYDROCHLORIDE [USP MONOGRAPH]', 'Hydrochloride, Betaxolol', 'SR-01000000108', 'Dextrobetaxolol (Hydrochloride)', 'Kerlong', 'SL-75212', 'LevobetaxololHCL', 'Betoptic (TN)', 'Betaxolol hydrochloride; (2RS)-1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]propan-2-ol hydrochloride', 'Prestwick_779', 'Kerlone (TN)', 'CPD000058420', '1-(4-(2-Cyclopropylmethoxy-ethyl)-phenoxy)-3-isopropylamino-propan-2-ol; hydrochloride', 'Opera_ID_878', '(+-)-1-(p-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)-2-propanol hydrochloride', 'CHEMBL1691', 'SCHEMBL42794', 'MLS000028464', 'MLS000758269', 'MLS001148209', 'MLS001424199', 'MLS002222261', 'Betaxolol hydrochloride- Bio-X', 'SL 75212 HCl', 'Betaxolol for peak identification', 'HY-B0381A', 'DTXSID30979876', 'MCI-144', 'HMS1569M05', 'Pharmakon1600-01505512', '(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride', 'BCP02967', 'BETAXOLOL HYDROCHLORIDE [MI]', 'Tox21_500193', 'Betaxolol hydrochloride (JP17/USP)', 'BETAXOLOL HYDROCHLORIDE [JAN]', 'NSC760048', 'AKOS015843993', 'AC-1412', 'BCP9000394', 'BETAXOLOL HYDROCHLORIDE [VANDF]', 'CCG-101057', 'CCG-213473', 'LP00193', 'NC00307', 'BETAXOLOL HYDROCHLORIDE [WHO-DD]', 'Betaxolol hydrochloride, >98% (HPLC)', 'NCGC00093669-01', 'NCGC00093669-02', 'NCGC00260878-01', '72424-72-7', 'AS-18082', 'BB164245', 'BCP0726000249', 'B4474', 'BETAXOLOL HYDROCHLORIDE [ORANGE BOOK]', 'EU-0100193', 'NS00087467', 'S1827', 'SW196917-4', 'B 5683', 'D00598', 'T71164', 'A803574', 'Q-200714', 'SR-01000000108-2', 'SR-01000000108-4', 'SR-01000000108-9', 'Q27105180', 'Betaxolol hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Betaxolol hydrochloride, United States Pharmacopeia (USP) Reference Standard', '1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol hydrochloride', '1-(isopropylamino)-3-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)propan-2-ol hcl', '1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydron;chloride', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-isopropylamino-2-propanolhydrochloride', 'Betaxolol for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2RS)-1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)propan-2-ol monohydrochloride', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol hydrochloride;Levobetaxolol hydrochloride', 'betaxolol', 'Betaxolol (hydrochloride)', '63659-19-8']	307.214744	1.8762799999999995	positive	mcedrug	pluskal_fda_drugs_5005_H15_id
PXGPLTODNUVGFL-YNNPMVKQSA-N	PXGPLTODNUVGFL	CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O	dinoprost	['dinoprost', 'prostaglandin F2alpha', 'Prostaglandin F2a', '551-11-1', 'PGF2alpha', 'amoglandin', 'Enzaprost', 'Protamodin', 'panacelan', 'l-PGF2-alpha', 'Enzaprost F', 'Prostaglandin F2 alpha', 'Prostaglandin F2-alpha', 'Dinoprosta', 'Dinoprostum', 'l-Prostaglandin F2-alpha', 'Prostin F2alpha', 'cyclosin', 'Prostin F2-alpha', 'PGF-2alpha', 'PGF2 alpha', 'PGF2-alpha', 'Prosmon', 'Prostarmon F', '9alpha,11alpha-PGF2', 'PGF2', 'PGF2a', 'U-14583', 'CCRIS 4253', 'Prostaglandin F2.alpha.', 'HSDB 3315', 'Dinoprostum [INN-Latin]', 'U 14583', 'Dinoprosta [INN-Spanish]', 'UNII-B7IN85G1HY', '(+)-Prostaglandin F2alpha', 'B7IN85G1HY', 'Prostin F 2 alpha', 'BRN 2225571', 'DTXSID9022946', 'CHEBI:15553', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid', 'CHEMBL815', 'U-14,583', '9a,11a-PGF2', 'DTXCID602946', '(+)-Prostaglandin F2a', '(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)cyclopentyl)hept-5-enoic acid', '7-(3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-5-heptenoic acid', 'Dinaprost', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, l-', '23518-25-4', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, (1R-(1alpha(Z),2beta(S*,E),3alpha,5alpha))-', 'NCGC00160385-01', 'Dinoprostum (INN-Latin)', 'Dinoprosta (INN-Spanish)', 'DINOPROST (MART.)', 'DINOPROST [MART.]', '(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid', '9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid', '(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate', 'PGF2.alpha.', 'Prostaglandin F(sub 2a)', '7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oic acid', '(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid', 'alpha, PGF2', 'F2alpha, Prostaglandin', '9alpha,11beta PGF2', 'Dinoprost [USAN:INN:BAN:JAN]', '(+-)-PGF2alpha', 'SR-01000721847', '(E,Z)-(1R,2R,3R,5S)-7-(3,5-Dihydroxy-2-((3S)-(3-hydroxy-1-octenyl))cyclopentyl)-5-heptenoic acid', 'F2 alpha, Prostaglandin', '(+-)-PGF2-alpha', 'dl-Prostaglandin F2-alpha', 'PGF2-alpha racemic mixt.', 'Prostaglandin F2alpha, dl-', '(5Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxyoct-1-en-1-yl)cyclopentyl)hept-5-enoic acid', '(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid', '9,11,15-Trihydroxyprosta-5,13-dien-1-oic acid', 'Prosmon (TN)', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9alpha,11alpha,13E,15S)-', 'Prostaglandin-F2alpha', '15-epi PGF2alpha', 'Prostaglandin F2-alpha, racemic mixt.', 'PGF2alpha-[d4]', '7-(3, 5-dihydroxy-2-(3-hydroxyl-1-octenyl) cyclopentyl)-5-heptenoic acid', 'BRN 4153898', 'DINOPROST [INN]', 'DINOPROST [JAN]', 'DINOPROST [HSDB]', 'DINOPROST [USAN]', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-3,13-dien-1-oic acid', 'DINOPROST [WHO-DD]', 'SCHEMBL24292', 'BSPBio_001494', 'BML1-F08', 'GTPL1884', 'Dinoprost (JP17/USAN/INN)', '15(R)-Prostaglandin F2 alpha', '9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid', 'EX-A4115A', 'G02AD01', 'HMS1361K16', 'HMS1791K16', 'HMS1989K16', 'HMS2089F11', 'HMS3402K16', 'HMS3648N11', '(E,Z)-(1R,2R,3R,5S)-7-[3,5-Dihydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]cyclopentyl]-5-heptenoic acid', 'AMY30098', 'Tox21_111777', 'BDBM50035622', 'LMFA03010002', 'MFCD00135231', 'PDSP2_000079', 'AKOS030526160', 'PROSTAGLANDIN F2.ALPHA. [MI]', 'CCG-208257', 'CS-4232', 'DB12789', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, (+-)-', '5-HEPTENOIC ACID, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-1-OCTENYL)CYCLOPENTYL)-, dl-', 'IDI1_033964', 'Dinoprost; Prostaglandin F2a; PGF2alpha', 'NCGC00160385-02', 'NCGC00160385-04', 'NCGC00160385-05', 'NCGC00160385-06', '1ST11386', 'AS-56892', 'CAS-551-11-1', 'HY-12956', 'NS00124545', 'P1885', 'C00639', 'D00081', 'A830494', 'EN300-21689745', 'Q421375', 'SR-01000946457', 'SR-01000721847-2', 'SR-01000721847-4', 'SR-01000946457-1', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-5,13-dienoate', '(5z,9alpha,11alpha,13e,15s)-9,11,15-trihydroxyprosta-5,13-dienoic acid', 'Prosta-10,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9.alpha.,11.alpha.,13E,15S)', '(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-cyclopentyl)-hept-5-enoic acid', '(z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-((s)-(e)-3-hydroxyoct-1-enyl)-cyclopentyl]hept-5-enoic acid', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(E)-(3S)-3-hydroxy-1-octenyl}-cyclopentyl]-5-heptenoic acid', '13535-33-6', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9-alpha,11-alpha,13E,15S)-(+-)-', 'Dinoprost (tromethamine salt)', '38562-01-5', 'dinoprost', 'Dinoprost (tromethamine salt)', '38562-01-5']	354.240624	3.042900000000001	both	mcedrug	pluskal_fda_drugs_5005_H15_id
SEJLPXCPMNSRAM-GOSISDBHSA-N	SEJLPXCPMNSRAM	CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Tirabrutinib	['Tirabrutinib', 'ONO-4059', '1351636-18-4', 'GS-4059', 'ONO-4059(Free base)', 'Tirabrutinib [INN]', 'Tirabrutinib free base', 'LXG44NDL2T', 'Btk Kinase inhibitor', 'UNII-LXG44NDL2T', 'ONO4059', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', '1351636-18-4 (free base)', 'Velexbru', '(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one', '6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one', '6-Amino-9-((3R)-1-(2-butynoyl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', '8H-Purin-8-one,6-amino-7,9-dihydro-9-((3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)', 'TIRABRUTINIB [USAN]', 'ONO-4059(Tirabrutinib)', 'TIRABRUTINIB [WHO-DD]', 'GTPL9265', 'CHEMBL4071161', 'SCHEMBL14798454', 'BDBM194087', '6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-8,9-dihydro-7H-purin-8-one', 'EX-A2358', 'GS4059', 'NSC797933', 'NSC800995', 'AKOS030526437', 'CS-5676', 'DB15227', 'NSC-797933', 'NSC-800995', 'ONO-4059; Tirabrutinib; GS-4059', '6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one', 'AC-33638', 'AS-57314', 'HY-15771', 'ONO-4059 (GS-4059)', 'N13299', 'US9199997, 9', 'Q27283239', '8H-Purin-8-one, 6-amino-7,9-dihydro-9-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]-7-(4-phenoxyphenyl)-', 'Tirabrutinib (hydrochloride)', '1439901-97-9', 'Tirabrutinib', 'Tirabrutinib (hydrochloride)', '1439901-97-9']	454.175339	1.7294299999999998	both	mcedrug	pluskal_fda_drugs_5005_H15_id
SCKYRAXSEDYPSA-UHFFFAOYSA-N	SCKYRAXSEDYPSA	Cc1cc(=O)n(O)c(C2CCCCC2)c1	Cc1cc(=O)n(O)c(C2CCCCC2)c1	CICLOPIROX	['CICLOPIROX', '29342-05-0', 'Loprox', 'Penlac', 'HOE 296b', 'cyclopirox', 'Ciclopiroxum', 'Terit', 'HOE-296b', '2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-', 'Ciclopirox gel', 'Loprox cream', 'Ciclopiroxum [INN-Latin]', 'Loprox Gel', '6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone', '6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one', 'Ciclodan', 'CNL8', 'HOE296b', 'EINECS 249-577-2', 'UNII-19W019ZDRJ', 'Ciclopirox (Penlac)', '19W019ZDRJ', 'CHEBI:453011', 'Loprox (TN)', '2(1H)-Pyridone, 6-cyclohexyl-1-hydroxy-4-methyl-', 'DTXSID9048564', 'Ciclopirox [USAN:USP:INN:BAN]', '29342-05-0 (free)', 'Stieprox', 'Ciclopiroxum (INN-Latin)', 'Ciclopirox Olamin', 'Ciclopirox-Olamin', 'CICLOPIROX (MART.)', 'CICLOPIROX [MART.]', '6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one', 'CICLOPIROX (USP-RS)', 'CICLOPIROX [USP-RS]', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone', '6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one', 'CICLOPIROX (EP MONOGRAPH)', 'CICLOPIROX [EP MONOGRAPH]', 'CICLOPIROX (USP MONOGRAPH)', 'CICLOPIROX [USP MONOGRAPH]', 'Ciclopirox (USAN:USP:INN:BAN)', 'MLS002153867', 'Penlac (TN)', 'Ciclopirox (USP/INN)', 'SMR001233223', 'Ciclopirox; 6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one', 'CICLOPIROX [MI]', 'CICLOPIROX [INN]', 'Prestwick0_000541', 'Prestwick1_000541', 'Prestwick2_000541', 'Prestwick3_000541', 'Spectrum2_000146', 'Spectrum3_000351', 'Spectrum4_000288', 'Spectrum5_000747', 'CICLOPIROX [USAN]', 'CICLOPIROX [VANDF]', '6-cyclohexyl-1-hydroxy-4-methyl-pyridin-2-one', 'CHEMBL1413', 'CICLOPIROX [WHO-DD]', 'SCHEMBL34424', 'BSPBio_000581', 'BSPBio_002041', 'KBioGR_000816', '6-Cyclohexyl-1-hydroxy-4-methyl-2-(1H)-pyridone', 'cid_38911', 'BIDD:GT0080', '(6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone)', 'SPBio_000252', 'SPBio_002502', 'BPBio1_000641', 'CICLOPIROX [ORANGE BOOK]', 'Ciclopirox, >=98% (HPLC)', 'DTXCID2028193', 'BDBM66087', 'GTPL11349', 'KBio3_001261', '6-CYCLOHEXYL-1-HYDROXY-4-METHYL-1H-PYRIDIN-2-ONE', 'D01AE14', 'G01AX12', 'HMS3656I12', 'BCP28530', 'HY-B0450', 'MFCD00599441', 's2528', 'AKOS015895717', 'AB06517', 'CCG-266632', 'DB01188', 'KS-5085', 'NCGC00017112-04', 'NCGC00017112-05', 'NCGC00017112-06', 'NCGC00017112-08', 'NCGC00017112-11', 'NCGC00178850-01', 'NCGC00178850-02', 'AC-24195', 'SBI-0206690.P002', 'HOE 296; HOE-296;Ciclopiroxum; Penlac', '1-hydroxy-4-methyl-6-cyclohexyl-2-pyridone', 'NS00010120', 'SW196923-5', '6-cyclohexyl-1-hydroxy-4-methyl-2-pyridinone', 'D03488', 'EN300-197928', 'AB00053438_09', 'AB00053438_10', 'AB00053438_11', 'A819878', 'Q419468', 'SR-05000001589-5', 'W-106995', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone #', 'BRD-K13044802-213-04-1', 'BRD-K13044802-213-09-0', 'Z1509504366', '2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-pyridone', 'Ciclopirox, European Pharmacopoeia (EP) Reference Standard', '2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-pyridinone', '2-azanylethanol;6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one', 'Ciclopirox, United States Pharmacopeia (USP) Reference Standard', 'Ciclopirox (olamine)', '41621-49-2', 'CICLOPIROX', 'Ciclopirox (olamine)', '41621-49-2']	207.125929	3.232190000000002	positive	mcedrug	pluskal_fda_drugs_5005_H15_id
HBOMLICNUCNMMY-XLPZGREQSA-N	HBOMLICNUCNMMY	Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	zidovudine	"['zidovudine', 'Azidothymidine', '30516-87-1', ""3'-Azido-3'-deoxythymidine"", 'Retrovir', 'AZT', ""Thymidine, 3'-azido-3'-deoxy-"", 'Zidovudinum', 'Compound S', 'Zidovudina', 'ZIDOVUDINE [AZT]', 'zidovudin', 'Trizivir', 'BW A509U', 'Zidovudinum [Latin]', ""3'-Deoxy-3'-azidothymidine"", 'BWA509U', 'ZDV', 'BW-A509U', 'BW-A-509U', 'DRG-0004', 'Azidothymidine (AZT)', 'Aztec', 'CCRIS 105', ""3'-azt"", 'NSC 602670', 'HSDB 6515', ""3'-Azidothymidine"", 'UNII-4B9XT59T7S', '4B9XT59T7S', 'DTXSID8020127', 'CHEBI:10110', 'BW-A 509U', 'MFCD00006536', '1-((2R,4S,5S)-4-AZIDO-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE', 'CHEMBL129', 'NSC-602670', 'Azitidin', '1-(3-Azido-2,3-dideoxy-beta-D-ribofuranosyl)thymine', 'DTXCID60127', '1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', 'MLS000028548', 'AZT Antiviral', 'COMBIVIR COMPONENT ZIDOVUDINE', 'TRIZIVIR COMPONENT ZIDOVUDINE', 'AZT, Antiviral', 'Zidovudinum (Latin)', '1-(3-Azido-2,3-dideoxy-beta-D-ribofuranosyl)-5-methylpyrimidine-2,4-(1H,3H)-dione', 'AZT (Antiviral)', 'Zidovudine [USAN:USP:INN:BAN:JAN]', 'ZIDOVUDINE COMPONENT OF COMBIVIR', 'ZIDOVUDINE COMPONENT OF TRIZIVIR', 'NCGC00023945-05', 'SMR000058351', 'Zidovudina [Spanish]', 'ZIDOVUDINE (IARC)', 'ZIDOVUDINE [IARC]', 'Antiviral AZT', 'ZIDOVUDINE (MART.)', 'ZIDOVUDINE [MART.]', 'ZIDOVUDINE (USP-RS)', 'ZIDOVUDINE [USP-RS]', 'Timazid', '1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'ZIDOVUDINE (EP IMPURITY)', 'ZIDOVUDINE [EP IMPURITY]', 'ZIDOVUDINE (EP MONOGRAPH)', 'ZIDOVUDINE [EP MONOGRAPH]', 'ZIDOVUDINE (USP MONOGRAPH)', 'ZIDOVUDINE [USP MONOGRAPH]', 'Propolis+AZT', ""3'-Azido-2',3'-Dideoxythymidine"", 'Zidovudine (USAN:USP:INN:BAN:JAN)', 'Retrovir(TM)', 'AZT & Li & EPO', 'Retrovir (TN)', ""3' Azido 3' deoxythymidine"", 'Cpd S', 'Intron A & AZT', 'Racemic Liposomal AZT', 'Liposomal AZT-SN-1', 'Liposomal AZT-SN-3', 'Zidovudine+PRO 140', 'PC-SOD+AZT', ""3' Azido 2',3' Dideoxythymidine"", 'AZT & srCD4', 'AZT & rIFN.alpha.2', 'AZT & rsT4', 'rIFN-beta seron & AZT', ""3'-Azido-3'-deoxythymidine (AIDS)"", 'AZT & EPO', 'AZT & GM-CSF', 'AZT & HPA', 'AZT & sCD4', 'AZT & SST', 'zudovidine', 'Aziodothymidine', 'AZT & Li & GM-CSF', 'AZT+PRO 140', 'Met-SDF-1.beta. & AZT', 'AZT & Li & IL-1', 'AZT & Li & IL-6', 'AZT & IL-1', 'AZT & IL-2', 'AZT & IL-6', 'AZT & Interferon-.alpha.-2', 'AZT & Concanavalin A (ConA)', 'AZT & Lymphoblastoid Interferon', 'AZT & PM-19', 'Met-SDF-1.beta. & Zidovudine', '4lhm', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione (AZT)', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione [AZT]', 'AZT & rsCD4 & rIFN.alpha.A', ""3'-azido-3'-deoxythymidine, AZT"", 'DS-4152 & AZT', '1-((2R,4R,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', '5-methyl-1-[rac-(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione', 'AZT & Colony-stimulating factor 2', 'AZT & NP (from PHCA or HSA)', 'Zidovudine; 1-(3-Azido-2,3-dideoxy-?-d-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione; Zidovudine (GR 63367X); BP Zidovudine and Lamivudine Impurity Standard', ""3''-azido-thymidine"", 'K7 [P Ti2 W10 O40]', 'Zidovudine & IFNL1', 'Zidovudine & IFNL2', 'Zidovudine & IFNL3', 'Zidovudine (Retrovir)', 'COMPOUND-S', 'Spectrum_001348', 'AZT & CD4(178)-PE 40', 'AZT & IFN.alpha.', 'Zidovudine & IL-29', 'ZIDOVUDINE [MI]', 'Zidovudine & IL-28A', 'Zidovudine & IL-28B', 'ZIDOVUDINE [INN]', 'ZIDOVUDINE [JAN]', 'AZT & Interleukin 29', 'Opera_ID_1602', 'Prestwick3_000333', 'Spectrum2_000927', 'Spectrum3_001507', 'Spectrum4_000332', 'Spectrum5_001101', ""3'azido-3'deoxythymidine"", 'ZIDOVUDINE [HSDB]', 'ZIDOVUDINE [USAN]', ""3'-Azido-3'-deoxythymidine & Erythropoietin"", ""3'-Azido-3'-deoxythymidine & Sho-Saiko-To"", 'Azidothymidine; Zidovudine', ""Interferon AD + 3'-azido-3'-deoxythymidine"", 'AZT & Interleukin 28A', 'AZT & Interleukin 28B', ""3'-Azido-3'-deoxythymidine & Concanavalin A"", ""3'-Azido-3'-deoxythymidine & Interleukin-1"", ""3'-Azido-3'-deoxythymidine & Interleukin-2"", ""3'-Azido-3'-deoxythymidine & Interleukin-6"", 'ZIDOVUDINE [VANDF]', ""3'-azido-3-deoxythimydine"", ""3'-azido3'-deoxythymidine"", 'AZT & IFNL1', 'AZT & IFNL2', 'AZT & IFNL3', 'AZT & Interferon lambda-1', 'AZT & Interferon lambda-2', 'AZT & Interferon lambda-3', 'AZT (PHARMACEUTICAL)', 'ZIDOVUDINE [WHO-DD]', 'ZIDOVUDINE [WHO-IP]', ""3''-Deoxy-3-azidothymidine"", 'BSPBio_000365', 'BSPBio_003153', 'KBioGR_000703', 'KBioSS_001828', 'MLS001055351', 'MLS001076358', 'MLS002153202', 'MLS002222249', 'Zidovudine & Interleukin 29', 'DivK1c_000524', 'SPECTRUM1502109', 'ZIDOVUDINE [EMA EPAR]', ""3'-deoxy-3'-azido-thymidine"", 'SPBio_000834', 'Zidovudine & Interleukin 28A', 'Zidovudine & Interleukin 28B', 'AZT & IL-28A', 'AZT & IL-28B', 'BPBio1_000403', 'GTPL4825', 'Zidovudine (JP17/USP/INN)', ""3'-Azido-3'-deoxythymidine & Lithium & Erythropoietin"", ""3'-Azido-3'-deoxythymidine & Lithium & Interleukin-1"", ""3'-Azido-3'-deoxythymidine & Lithium & Interleukin-6"", ""3'-Azido-3'-deoxythymidine & Lymphoblastoid Interferon"", 'SCHEMBL14615088', 'SN-1-dipalmitoylglycerophospho-AZT (in a lipid vesicle)', 'SN-3-dipalmitoylglycerophospho-AZT (in a lipid vesicle)', 'ZIDOVUDINE [ORANGE BOOK]', 'AZT & IL-29', 'HMS501K06', 'KBio1_000524', 'KBio2_001828', 'KBio2_004396', 'KBio2_006964', 'KBio3_002653', 'J05AF01', 'racemic-dipalmitoylglycerophospho-AZT (in a lipid vesicle)', ""3''-Azido-3''-deoxy-thymidine"", 'NINDS_000524', 'Zidovudine & Interferon lambda-1', 'Zidovudine & Interferon lambda-2', 'Zidovudine & Interferon lambda-3', 'HMS1921J20', 'HMS2090G11', 'HMS2092D06', 'HMS2096C07', 'HMS2234K17', 'HMS3259H17', 'HMS3713C07', 'Pharmakon1600-01502109', 'ZIDOVUDINUM [WHO-IP LATIN]', ""3''azido-2''3''-dideoxythymidine"", 'Tox21_110062', 'Tox21_110894', 'Tox21_202203', 'Tox21_300578', 'BDBM50002692', 'CCG-39924', 'NSC758185', 'AKOS005622576', 'AKOS015842610', 'Tox21_110062_1', ""3''-azido-2'',3''-dideoxythymidine"", 'DB00495', 'NC00666', 'NSC-758185', 'IDI1_000524', 'NCGC00014918-01', 'NCGC00023945-03', 'NCGC00023945-04', 'NCGC00023945-06', 'NCGC00023945-07', 'NCGC00023945-08', 'NCGC00023945-09', 'NCGC00023945-10', 'NCGC00023945-12', 'NCGC00023945-13', 'NCGC00023945-24', 'NCGC00023945-25', 'NCGC00178237-01', 'NCGC00178237-02', 'NCGC00254276-01', 'NCGC00259752-01', '1-((2R,4S,5S)-4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', 'AS-13019', 'SBI-0051731.P002', 'NS00000600', ""Propolis & Thymidine, 3'-azido-3'-deoxy-"", 'S2579', 'SW198799-2', 'EN300-52518', ""3'-Azido-3'-deoxythymidine, >=98% (HPLC)"", 'C07210', 'D00413', 'D88500', ""3'-Azido-3'deoxythymidine & Interferon .alpha."", ""3'-Azido-3'-deoxythymidine, >=99.0% (HPLC)"", 'A820413', 'Q198504', 'SR-01000000098', 'SR-05000001587', 'J-700147', 'SR-01000000098-3', 'SR-05000001587-1', 'BRD-K72903603-001-04-6', 'BRD-K72903603-001-14-5', 'LAMIVUDINE/ZIDOVUDINE TEVA COMPONENT ZIDOVUDINE', 'Z754931264', 'ZIDOVUDINE COMPONENT OF LAMIVUDINE/ZIDOVUDINE TEVA', 'Zidovudine, European Pharmacopoeia (EP) Reference Standard', ""3'-Azido-3'-deoxythymidine & Recombinant Interferon-.alpha.-2"", 'Zidovudine, United States Pharmacopeia (USP) Reference Standard', ""3'-Azido-3'-deoxythymidine & CD4-Pseudomonas exotoxin A hybrid"", ""Beta interferon(rIFN-beta seron) & 3'-Azido-3'-deoxythymidine(AZT)"", ""Lecithinized superoxide dismutase & Thymidine, 3'-azido-3'-deoxy-"", ""3'-Azido-2',3'-dideoxythymidine & sCD4(soluble recombinant protein)"", ""Thymidine, 3'-azido-3'-deoxy- & PRO 140 (Anti-CCR5 monoclonal antibody)"", 'Zidovudine, Pharmaceutical Secondary Standard; Certified Reference Material', '(AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '(AZT)1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-(3-Azido-2,3-dideoxy-beta-D-ribofuranosy)-5-methylpyridimine-2,4-(1H,3H)-dione', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(AZT)', ""3'-Azido-3'-deoxythymidine & Granulocyte-macrophage colony-stimulating factor"", ""3'-Azido-3'-deoxythymidine & Lithium & Granulocyte-macrophage colony-stimulating factor"", ""3'-Azido-3'deoxythymidine & Recombinant Soluble CD4 & Recombinant Interferon.alpha.A"", '4-(4-Azido-5-hydroxy-tetrahydro-furan-2-yl)-5-methyl-3H-pyrazine-2,6-dione', ""Met-Stromal Cell-derived Factor-1.beta. (Human) & 3'-Azido-3'-deoxythymidine"", '1-((2R,4S,5S)-4-(diazoamino)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-((2R,4S,5S)-4-azido-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-((2R,5S)-4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-((2S,4R,5R)-4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione (AzddThd, AZT)', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione (N3ddThd)', ""1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(3''-azido-2'',3''-dideoxythymidine)"", '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(azidothymidine, AZT)', '1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(Zidovudine, AZT)', '3-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)triaz-1-en-2-ium-1-ide', 'zidovudine', 'Zidovudine', '30516-87-1']"	267.096754	1.54879	negative	mcedrug	pluskal_fda_drugs_5005_H15_id
AOJJSUZBOXZQNB-VTZDEGQISA-N	AOJJSUZBOXZQNB	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)c(O)c1C2=O	Epirubicin	"['Epirubicin', 'Epidoxorubicin', 'Epiadriamycin', ""4'-Epiadriamycin"", ""4'-epidoxorubicin"", '56420-45-2', 'Epirubicine', 'Ridorubicin', 'Ellence', 'Epirubicina', 'Epirubicinum', 'Pidorubicina', 'Pidorubicine', 'Pidorubicinum', 'Farmorubicin', 'Epi-DX', '4-Epidoxorubicin', 'Epirubicinum [Latin]', 'Epirubicine [INN-French]', 'Epirubicinum [INN-Latin]', 'Epirubicina [INN-Spanish]', 'Pidorubicine [INN-French]', 'Pidorubicinum [INN-Latin]', 'Pidorubicina [INN-Spanish]', ""4'-epi-Doxorubicin"", 'Pidorubicin', 'Epirubicin free base', 'WP 697', 'CCRIS 2261', 'HSDB 6962', 'Epirubicin (INN)', 'NSC-256942', 'UNII-3Z8479ZZ5X', 'BRN 1445813', 'CHEBI:47898', '3Z8479ZZ5X', ""4' Epi Adriamycin"", 'NSC 256942', '(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione', 'DTXSID0022987', 'Epirubicine [French]', 'Epirubicina [Spanish]', 'Epirubicinum (Latin)', 'IMI 28', '56420-45-2 (FREE BASE)', 'EPIRUBICIN [INN]', 'Epirubicine (INN-French)', 'Epirubicinum (INN-Latin)', 'Epirubicin [INN:BAN]', 'Epirubicina (INN-Spanish)', 'Pidorubicine (INN-French)', 'Pidorubicinum (INN-Latin)', 'Pidorubicina (INN-Spanish)', ""4'-Epi-DXR"", '(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-beta-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-', ""4' Epiadriamycin"", ""4' Epidoxorubicin"", '(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-(methyloxy)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside', '(8S,10S)-10-(((2R,4S,5R,6S)-4-Amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', 'Farmorubicin (TN)', ""4' Epi Doxorubicin"", 'NSC256942', ""4' Epi DXR"", 'Epi-doxorubicin', 'DM6', 'Epi DX', 'Pidorubicinum (Latin)', 'Acid, 8', 'EPIRUBICIN [MI]', ""4'-epi DX"", 'EPIRUBICIN [HSDB]', 'EPIRUBICIN [VANDF]', 'CHEMBL417', 'SCHEMBL8582', 'EPIRUBICIN [WHO-DD]', '(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-', 'DTXCID202987', 'BDBM43839', 'L01DB03', 'DM2', 'DB00445', 'NCGC00263918-04', 'NCGC00263918-08', '(7S,9R)-7-[(2S,4S,5R,6S)-4-Amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '10-((3-amino-2,3,6-trideoxy-beta-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-(8S-cis)-5,12-naphthacenedione', 'HY-13624', 'SBI-0206890.P001', 'NS00069619', 'D07901', 'AB00698552-11', 'AB00698552-13', 'AB00698552-14', 'AB00698552_15', 'AB00698552_16', 'EN300-7410311', 'A831042', 'Q425122', 'BRD-K04548931-003-16-5', '(1S,3S)-3-GLYCOLOYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-ARABINO-HEXOPYRANOSIDE', '(1S,3S)-3-GLYCOLOYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-alpha-L-ARABINO-HEXOPYRANOSIDE', '(7S,9S)-7-[(2R,4S,5R,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S-cis)-10-((3-Amino-2,3,6-trideoxy-beta-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione', '3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl-3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside', '5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, (8S-CIS)-', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-beta-L-arabino-hexopyranosyl)oxy-7,8,9,10-tetrahydro -6,8,(8S-cis)-', '5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)-', '5,12-Naphthacenedione,10-[(3-amino-2,3,6-trideoxy-a-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-', 'Epirubicin hydrochloride', '56390-09-1', 'Epirubicin HCl', 'Pharmorubicin', 'Farmorubicina', 'Epirubitec', ""4'-Epidoxorubicin hydrochloride"", 'Epidoxorubicin hydrochloride', 'CCRIS 4477', 'IMI-28', ""4'-epi-Adriamycin hydrochloride"", 'Epirubicin Ebewe', 'EINECS 260-145-2', 'NSC-759195', 'UNII-22966TX7J5', 'WP-697', '22966TX7J5', 'MLS001401404', 'epirubicin (hydrochloride)', 'DTXSID50860297', '(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside hydrochloride', '(8S,10S)-10-(((2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', 'Epirubicin hydrochloride [USAN:USP:JAN]', 'SMR000466308', '56390-09-1 (HCl)', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S-cis)-', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-arabinohexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S,10S)-', ""4'-epi-Adriamycin"", 'EPIRUBICIN HYDROCHLORIDE (MART.)', 'EPIRUBICIN HYDROCHLORIDE [MART.]', 'EPIRUBICIN HYDROCHLORIDE (USP-RS)', 'EPIRUBICIN HYDROCHLORIDE [USP-RS]', 'Epirubicin hydrochloride (USAN:USP:JAN)', 'EPIRUBICIN HYDROCHLORIDE (EP MONOGRAPH)', 'EPIRUBICIN HYDROCHLORIDE (USP MONOGRAPH)', 'EPIRUBICIN HYDROCHLORIDE [EP MONOGRAPH]', 'EPIRUBICIN HYDROCHLORIDE [USP MONOGRAPH]', 'Pharmorubicin Pfs', 'Ellence (TN)', 'Epirubicin hydrochlorid', ""4'-epidoxorubicin HCl"", 'CPD000466308', 'E-ADM', ""4'-epi-DX"", 'Hydrochloride, Epirubicin', 'SCHEMBL3165', 'MLS000759412', 'EPIRUBICIN HCL [VANDF]', 'CHEMBL1200981', 'DTXCID001475450', 'Pharmakon1600-01505708', 'AMY10308', 'EX-A2654', ""Epirubicin HCl (4'-epidoxorubicin)"", 'EPIRUBICIN HYDROCHLORIDE [MI]', 'HY-13624A', 'MFCD00941448', 'NSC759195', 's1223', 'Epirubicin hydrochloride (JP17/USP)', 'EPIRUBICIN HYDROCHLORIDE [JAN]', 'AKOS030526162', 'BCP9000651', 'CCG-100950', 'CS-1773', 'EPIRUBICIN HYDROCHLORIDE [USAN]', 'NC00200', 'EPIRUBICIN HYDROCHLORIDE [WHO-DD]', '(8S-cis)-10-((3-Amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxynaphthacene-5,12-dione hydrochloride', 'AS-75323', 'Epirubicin hydrochloride, >=90% (HPLC)', 'E0840', 'NS00087126', 'EPIRUBICIN HYDROCHLORIDE [ORANGE BOOK]', 'D02214', 'D83113', 'SR-01000763557', 'Q-101406', 'SR-01000763557-3', 'Q27253634', 'Epirubicin hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Epirubicin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Epirubicin hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(1S,3S)-3-GLYCOLOYL-1,2,3,4,6,11-HEXAHYDRO-3,5,12-TRIHYDROXY-10-METHOXY-6,11-DIOXO-1-NAPHTHACENYL 3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-ARABINO-HEXOPYRANOSIDE HYDROCHLORIDE', '(2S,4S)-4-(3-Amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyloxy)-2,5,12-trihydroxy-2-hydroxyacetyl-7-methoxy-1,2,3,4-tetrahydrotetracene-6,11-dione monohydrochloride', '(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(8S,10S)-10-(((2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dionehydrochloride', '(8S,10S)-10-((2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride', '(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride', '(8S-cis)-10-((3-Amino-2,3,6-trideoxy-beta-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione Hydrochloride', '3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl-3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside Hydrochloride', '5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, HYDROCHLORIDE, (8S-CIS)-', '5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, hydrochloride (1:1), (8S,10S)-', 'Epirubicin', 'Epirubicin (hydrochloride)', '56390-09-1']"	543.174061	-1.714189999999998	both	mcedrug	pluskal_fda_drugs_5005_H15_id
WINHZLLDWRZWRT-ATVHPVEESA-N	WINHZLLDWRZWRT	CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3c2cc(F)cc3)c1C	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cc(F)cc3)c1C	Sunitinib	['Sunitinib', '557795-19-4', 'Sutent', 'SU11248', 'SU-11248', 'sunitinibum', 'Su-011248', 'Sunitinib Base', 'N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', '342641-94-5', 'SU 11248', '(Z)-N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'Sunitinib (INN)', 'Sunitinib [INN]', 'NSC-750690', 'UNII-V99T50803M', 'CHEBI:38940', 'HSDB 7932', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'CHEMBL535', 'NSC-736511', 'V99T50803M', 'SU011248', 'NSC750690', 'Sunitinib, Free base', 'NSC 736511', 'NSC 750690', '1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-', 'n-(2-(diethylamino)ethyl)-5-((z)-(5-fluoro-1,2-dihydro-2-oxo-3h-indol-3-ylidene)methyl)-2,4-dimethyl-1h-pyrrole-3-carboxamide', '(E)-N-[2-(Diethylamono)ethyl]-5-[(5-fluoro-2-oxo-1,2-dihydro-3H-indole-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-(2-(DIETHYLAMINO)ETHYL)-5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE', 'Sunitinib (free base)', 'Sunitinib [INN:BAN]', 'NCGC00164631-01', 'xamide', 'MFCD09260778', 'C22H27FN4O2', '(Z)-Sunitinib', '1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-', '5-(5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylamino-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylamino-ethyl)-amide', 'Sutent (free base)', 'KS-5022', 'SUNITINIB [MI]', '1126641-10-8', 'SUNITINIB [VANDF]', 'SCHEMBL8081', 'SUNITINIB [WHO-DD]', 'SUNITINIB [EMA EPAR]', 'BDBM4814', 'GTPL5713', 'Sutent, Sunitinib, SU11248', 'DTXCID9021134', 'CHEBI:91430', 'EX-A553', 'L01XE04', 'WINHZLLDWRZWRT-ATVHPVEESA-N', 'BCPP000057', 'K00588a', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'HY-10255A', 'NSC800937', 's7781', 'AKOS015908193', 'AKOS025312424', 'CCG-268638', 'CS-1670', 'DB01268', 'NSC-800937', 'NCGC00164631-02', 'NCGC00164631-04', '5-(5-fluoro-2-oxo-1,2-dihydroindolylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylaminoethyl)amide', 'BD164426', '1,2,4,5-tetramethylpyrrole-3-carboxamide', 'AM20090630', 'NS00004661', 'D08552', 'EN300-323230', 'AB01273976-01', 'AB01273976-02', 'AB01273976_04', 'A822143', 'A830806', 'Q417542', 'SR-00000000005', 'SR-00000000005-2', 'Q27163278', 'Z2568722545', '1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid(2-diethylamino-ethyl)-amide', 'N-(2-(Diethylamino)ethyl)-5-((Z)-(5-fluoro-1 pound not2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2 pound not4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo', 'Sunitinib malate', '341031-54-7', 'SU011248 L-malate salt', 'PHA-290940AD', 'sunitinib L-malate', 'Sunitinib malate [USAN]', 'SU010398', 'SU-011248 L-malate salt', 'SU 011248', 'UNII-LVX8N1UT73', 'LVX8N1UT73', 'Sunitinib (Malate)', 'DTXSID4046492', 'SU-010398', '(Z)-N-(2-(diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide (S)-2-hydroxysuccinate', 'SUNITINIB MALEATE', 'DTXCID801476195', 'MFCD08282795', 'NSC736511', '(2S)-2-hydroxybutanedioic acid; N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-(2-(Diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide (2S)-hydroxybutanedioate', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(2S)-2-hydroxybutanedioic acid', 'SUNITINIB MALATE (MART.)', 'SUNITINIB MALATE [MART.]', '1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-, (2S)-hydroxybutanedioate (1:1)', 'CAS-341031-54-7', '1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-, (2S)-hydroxybutanedioate (1:1)', 'PDGF TK antagonist', 'Sutent (TN)', 'Sunitinib malate- Bio-X', 'Sutent (TN) (Pfizer)', 'Sunitinib Malate (Sutent)', 'CHEMBL1567', 'SU 11248 (Malate)', 'SU-11248 L-malate salt', 'SUNITINIB MALATE [MI]', 'Sunitinib malate (JAN/USAN)', 'SUNITINIB MALATE [JAN]', 'SCHEMBL1258610', 'SCHEMBL1772213', 'SUNITINIB MALATE [VANDF]', 'LBWFXVZLPYTWQI-IPOVEDGCSA-N', 'PNU-290940AD', 'SUNITINIB MALATE [WHO-DD]', 'HMS3261H09', 'N-[2-(Diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (2S)-2-hydroxybutanedioic acid (1:1) salt', 'Sunitinib malate, >=98% (HPLC)', 'Tox21_112249', 'Tox21_500514', 's1042', 'SU-11248J', 'AKOS005145765', 'AKOS025149097', 'Sunitinib Malate (Sunitinib L-Malate)', 'SUNITINIB MALATE [ORANGE BOOK]', 'Tox21_112249_1', 'CCG-221818', 'CS-0177', 'KS-5023', 'NCGC00164631-05', 'NCGC00261199-01', 'BS164428', 'HY-10255', 'SU112248', 'AM20090634', 'SW219407-1', 'D06402', 'A822079', 'J-019449', 'Q27283213', '(Z)-N-(2-(diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide(S)-2-hydroxysuccinate', '1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-,     (2S)-hydroxybutanedioate (1:1)', '1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-, (2S)-hydroxybutanedioate (1:1)', '1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-, malate salt', 'N-(2-(Diethylamino)ethyl)-5-((Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide  mono((2S)-2-hydroxysuccinate)', 'N-(2-DIETHYLAMINO)ETHYL)-5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE HYDROGEN (2S)-2-HYDROXYBUTANEDIOATE', 'N-[2-(Diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidine)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (2S)-2-hydroxybutanedioate salt', 'Sunitinib', 'Sunitinib (Malate)', '341031-54-7']	398.211804	2.6807800000000013	both	mcedrug	pluskal_fda_drugs_5005_H15_id
PIEUQSKUWLMALL-RPRGIWPCSA-N	PIEUQSKUWLMALL	CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)no2)cc1	CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1	NCGC00378997-05	['NCGC00378997-05', 'NCGC00378997-07', 'Micafungin (sodium)', 'Micafunginsodium', 'CS-1504', 'HY-16321', 'sodium;[5-[(1S,2S)-2-[(11R,18S,20R,21R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate', '208538-73-2', 'NCGC00378997-05', 'Micafungin (sodium)', '208538-73-2']	1269.438351	-6.158690000000021	both	mcedrug	pluskal_fda_drugs_5005_H15_id
SKVLYVHULOWXTD-UHFFFAOYSA-N	SKVLYVHULOWXTD	O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	succinylsulfathiazole	"['succinylsulfathiazole', '116-43-8', 'Colistatin', 'Cremosuxidine', 'Sulfasuxidine', 'Sulfadigesin', 'Sulfasuccidine', 'Sulfasuccithiazole', 'Succinylsulphathiazole', 'Sulfasuccinil', 'Kaoxidin', 'Kaoxidine', ""4'-(2-Thiazolylsulfamoyl)succinanilic acid"", 'Sulfasuccidin', 'Sulfenterone', 'Thiacyl', 'Rolsul', 'Butanoic acid, 4-oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amino]-', 'Succinyl sulfathiazole', 'p-2-Thiazolylsulfamylsuccinanilic acid', '4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid', 'NSC 14193', 'NSC 163939', 'Succinylsulfathiazole [INN]', '4-oxo-4-((4-(N-(thiazol-2-yl)sulfamoyl)phenyl)amino)butanoic acid', 'Anhydrous Succinylsulfathiazole', '2-(N(sup4)-Succinylsulfanilamido)thiazole', 'CHEBI:9309', 'RSS8647O4S', 'DTXSID7045281', ""Succinanilic acid, 4'-(2-thiazolylsulfamoyl)-"", 'NSC14193', 'MFCD00022437', 'NSC-14193', 'NSC163939', 'NSC-163939', '4-oxo-4-[4-(thiazol-2-ylsulfamoyl)anilino]butanoic acid', 'NCGC00016367-01', 'CAS-116-43-8', 'Succinilsulfatiazol', 'Succinylsulfathiazole (INN)', 'Succinilsolfatiazolo', 'Succinylsulfathiazol', ""4'-(1,3-Thiazol-2-ylsulphamoyl)succinanilic acid"", 'Succinylsulfathiazolum', 'DTXCID5025281', 'Butanoic acid, 4-oxo-4-((4-((2-thiazolylamino)sulfonyl)phenyl)amino)-', 'N4-Succinyl-N-(2-thiazolyl)sulfanilamide', 'SR-01000000176', '4-(Succinylamino)-N-(2-thiazolyl)benzenesulfonamide', 'Succinilsolfatiazolo [DCIT]', 'UNII-RSS8647O4S', 'Succinilsulfatiazol [INN-Spanish]', 'Succinylsulfathiazol [INN-French]', '4-(Succinylamino)-N-(2-thiazolyl)benzenesulfonamide hydrate', 'Succinylsulfathiazolum [INN-Latin]', 'EINECS 204-141-0', '2-(N4-Succinylsulfanilamido)thiazole', 'Prestwick_1016', 'Succinylsulfathiazole [USP:INN:BAN]', 'GUANICAR', 'N-succinylsulfathiazole', 'BRN 0349989', 'Spectrum_001389', 'AI3-26816', 'Maybridge1_006038', 'Prestwick0_000702', 'Prestwick1_000702', 'Prestwick2_000702', 'Prestwick3_000702', 'Spectrum2_001946', 'Spectrum3_001488', 'Spectrum4_000045', 'Tharap cat: antimicrobial', 'Oprea1_335927', 'REGID_for_CID_5315', 'BSPBio_000883', 'BSPBio_003075', 'KBioGR_000509', 'KBioSS_001869', '4-27-00-04637 (Beilstein Handbook Reference)', 'MLS000069715', 'DivK1c_001028', 'SCHEMBL151873', 'SPECTRUM1502025', 'SPBio_002011', 'SPBio_002804', 'Succinylsulfathiazole, >=98%', 'BPBio1_000973', 'CHEMBL1484857', 'HMS503M17', 'HMS558K10', 'KBio1_001028', 'KBio2_001869', 'KBio2_004437', 'KBio2_007005', 'KBio3_002575', 'Succinylsulfathiazole plymorph II', 'CCG-439', 'SUCCINYLSULFATHIAZOLE [MI]', 'NINDS_001028', 'HMS1570M05', 'HMS1921F06', 'HMS2092N21', 'HMS2097M05', 'HMS2230P18', 'HMS3373O12', 'HMS3714M05', 'Pharmakon1600-01502025', 'HY-B0921', 'Tox21_110400', '4-oxo-4-((4-((2-thiazolylamino)sulfonyl)phenyl)amino)butanoic acid', 'NSC758161', 's4585', 'SUCCINYLSULFATHIAZOLE [MART.]', 'Succinylsulfathiazole, ~95% (TLC)', 'SUCCINYLSULFATHIAZOLE [WHO-DD]', 'AKOS002161889', 'Tox21_110400_1', 'DB13580', 'NSC-758161', 'p-2-Thiazolylsulfamoylsuccinanilic acid', 'IDI1_001028', 'NCGC00016367-02', 'NCGC00016367-03', 'NCGC00016367-04', 'NCGC00016367-05', 'NCGC00016367-06', 'NCGC00016367-08', 'NCGC00022723-03', 'NCGC00022723-04', 'AS-15960', 'SMR000058172', 'SBI-0051704.P002', 'SUCCINYLSULFATHIAZOLE [EP IMPURITY]', 'AB00052259', 'EU-0083314', 'FT-0631665', 'NS00004809', 'S0581', 'S0991', 'C71535', 'D07060', 'AB00052259_13', 'A927102', 'N4-Succinyl-N-(2-thiazolyl)sulfanilamide hydrate', 'J-003439', 'Q3976577', 'SR-01000000176-2', 'SR-01000000176-3', 'SR-01000000176-4', 'BRD-K01950558-001-05-5', 'BRD-K01950558-001-09-7', 'F0856-0033', '4-oxo-4-(4-(N-thiazol-2-ylsulfamoyl)phenylamino)butanoic acid', '4-Oxo-4-[[4-[(2-thiazolylamino)sulfonyl]phenyl]amio]-butanoic acid', '4-Oxo-4-(4-[(1,3-thiazol-2-ylamino)sulfonyl]anilino)butanoic acid #', '4-Oxo-4-[[4-(thiazol-2-ylsulfamoyl)phenyl]amino]butanoic acid monohydrate', 'succinylsulfathiazole', 'Succinylsulfathiazole', '116-43-8']"	355.029663	0.87797	both	mcedrug	pluskal_fda_drugs_5005_H16_id
MUQNGPZZQDCDFT-JNQJZLCISA-N	MUQNGPZZQDCDFT	CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1	halcinonide	"['halcinonide', '3093-35-4', 'Halcimat', 'Halciderm', 'Halog', 'Halcinonida', 'Halcinonidum', 'Ascochrom', 'Betacorton', 'Halcort', 'Volog', 'HALOG-E', 'SQ 18566', 'Alcinonide', 'UNII-SI86V6QNEG', 'SQ-18566', 'SI86V6QNEG', 'DTXSID6045375', 'EINECS 221-439-6', 'Halcinonidum [INN-Latin]', 'Halcinonida [INN-Spanish]', 'NSC-758413', 'BRN 1358242', 'SO-18566', 'DTXCID4025375', '5-19-06-00301 (Beilstein Handbook Reference)', 'NSC 758413', '21-Chloro-9-fluoro-11beta,16alpha,17-trihydroxypregn-4-ene-3,20-dione cyclic 16,17-acetal with acetone', 'Halcinonide [USAN:USP:INN:BAN:JAN]', 'Halcinonidum (INN-Latin)', 'Halcinonida (INN-Spanish)', 'HALCINONIDE (MART.)', 'HALCINONIDE [MART.]', 'HALCINONIDE (USP-RS)', 'HALCINONIDE [USP-RS]', '(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one', '(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one', '(4R,8S)-8-(2-Chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one', 'Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (11beta,16alpha)-', 'SQ-18,566', 'HALCINONIDE (USP MONOGRAPH)', 'HALCINONIDE [USP MONOGRAPH]', 'Halcinonide (USAN:USP:INN:BAN:JAN)', 'Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-beta,16-alpha,17-trihydroxy-, cyclic16,17-acetal with acetone', 'Halcinonid', 'Halcinonide Cream', 'Halcinonide Topical', 'NCGC00016621-01', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-6b-(chloroacetyl)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho(2',1':4,5)indeno(1,2-d)(1,3)dioxol-2-one"", ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-6b-(chloroacetyl)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'CAS-3093-35-4', 'Prestwick_1069', 'Halog (TN)', 'HALCINONIDE [MI]', 'Prestwick0_000655', 'Prestwick1_000655', 'Prestwick2_000655', 'Prestwick3_000655', 'HALCINONIDE [INN]', 'HALCINONIDE [JAN]', 'HALCINONIDE [USAN]', 'HALCINONIDE [VANDF]', 'SCHEMBL4335', 'BSPBio_000689', 'HALCINONIDE [WHO-DD]', 'MLS002153935', 'Halcinonide (JAN/USP/INN)', 'SPBio_002610', 'BPBio1_000759', 'CHEMBL1200845', 'CHEBI:31663', 'D07AD02', 'HALCINONIDE [ORANGE BOOK]', 'MUQNGPZZQDCDFT-JNQJZLCISA-N', 'HMS1570C11', 'HMS2097C11', 'HMS2230O07', 'HMS3714C11', 'HY-B0877', 'PREGN-4-ENE-3,20-DIONE, 21-CHLORO-9-FLUORO-11-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (11.BETA.,16.ALPHA.)-', 'Tox21_110530', 's4098', 'AKOS015962797', 'Tox21_110530_1', 'AC-1114', 'AC-1774', 'CCG-220655', 'DB06786', 'N6-(Trifluoroacetyl)-L-lysyl-L-proline', 'NCGC00179475-01', 'NCGC00179475-03', 'AS-74757', 'SMR001233277', 'SO 18566', 'H1672', 'NS00008730', 'C74589', 'D01308', 'EN300-7409331', 'Q425991', 'Q-201180', 'BRD-K81709173-001-03-8', 'Halcinonide, United States Pharmacopeia (USP) Reference Standard', '(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-CHLOROACETYL)-12-FLUORO-11-HYDROXY-6,6,9,13-TETRAMETHYL-5,7-DIOXAPENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOS-17-EN-16-ONE', 'Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-,(11beta,16alpha)-', 'Pregn-4-ene-3,20-dione,21-chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)-', 'halcinonide', 'Halcinonide', '3093-35-4']"	454.19223	3.889300000000003	both	mcedrug	pluskal_fda_drugs_5005_H16_id
UGQMRVRMYYASKQ-KQYNXXCUSA-N	UGQMRVRMYYASKQ	O=c1nc[nH]c2c1ncn2C1OC(CO)C(O)C1O	O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	inosine	['inosine', '58-63-9', 'Hypoxanthosine', 'Ribonosine', 'Atorel', 'Oxiamin', 'Hypoxanthine riboside', 'Trophicardyl', 'Selfer', 'Pantholic-L', 'Panholic-L', '(-)-Inosine', 'beta-Inosine', 'Hypoxanthine D-riboside', 'Hypoxanthine ribonucleoside', '9-beta-D-Ribofuranosylhypoxanthine', 'Hypoxanthine nucleoside', 'INO 495', 'Inosina', 'Inosinum', 'Inosie', 'iso-prinosine', 'Inosine [INN:JAN]', 'Inosinum [INN-Latin]', 'Inosina [INN-Spanish]', 'hypoxanthine-ribose', 'NSC 20262', 'Hypoxanthine, 9-beta-D-ribofuranosyl-', 'Inosin', 'Inotin', 'INO', 'AI3-52241', 'Hypoxanthine 9-beta-D-ribofuranoside', 'beta-D-Ribofuranoside, hypoxanthine-9', 'HXR', 'Hypoxanthine-9-beta-D-ribofuranoside', 'MFCD00066770', 'MLS000028518', 'DTXSID2045993', 'CHEBI:17596', '5A614L51CT', '9.beta.-D-Ribofuranosylhypoxanthine', '1,9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one', '9-.beta.-D-Ribofuranosylhypoxanthine', 'NSC-20262', '9-beta-D-ribofuranosyl-9H-purin-6-ol', 'CID 5274258', 'SMR000058316', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one', 'DTXCID0025993', '.beta.-Inosine', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-hydroxypurin-9-yl)oxolane-3,4-diol', '9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one', '9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one', 'CAS-58-63-9', 'SR-01000721862', 'EINECS 200-390-4', 'Catacol', 'NSC20262', 'UNII-5A614L51CT', '3h-inosine', 'D-Inosine', '2ada', '2fqw', '.beta.-D-Ribofuranoside, hypoxanthine-9', 'NCGC00095787-01', 'Adenosine Imp. G (EP); Inosine; Didanosine Imp. B (Ph. Int.); 9-beta-D-Ribofuranosyl-1,9-dihydro-6H-purin-6-one; Adenosine Impurity G; Didanosine Impurity B', 'Hypoxanthine, 9-.beta.-D-ribofuranosyl-', 'Inosine,(S)', 'Inotin (TN)', 'Inosine (JAN/INN)', '1a4m', 'INOSINE [INCI]', 'Inosine (8CI,9CI)', 'INOSINE [INN]', 'INOSINE [JAN]', 'INOSINE [MI]', 'INOSINE [MART.]', 'Opera_ID_1628', 'INOSINE [WHO-DD]', 'INOSINE [WHO-IP]', 'bmse000098', 'bmse000888', 'bmse000978', 'cid_6021', 'CHEMBL1556', 'SCHEMBL15804', 'KBioGR_002560', 'KBioSS_002569', 'INOSINE [USP IMPURITY]', 'GTPL4554', '9-b-D-Ribofuranosylhypoxanthine', 'Hypoxanthine-9-D-ribofuranoside', 'Inosine, >=99% (HPLC)', '9beta-D-Ribofuranosylhypoxanthine', 'BDBM22104', 'KBio2_002560', 'KBio2_005128', 'KBio2_007696', 'KBio3_003038', '9-b-D-ribofuranosyl-Hypoxanthine', 'cMAP_000084', 'HMS2235I17', 'Hypoxanthine-9-delta-ribofuranoside', '9-beta-D-Ribofuranosyl-1,9-dihydro-6H-purin-6-one (Inosine)', '9-beta-D-ribofuranosyl-Hypoxanthine', 'AMY30713', 'HY-N0092', '9beta-delta-Ribofuranosylhypoxanthine', 'Tox21_111522', 'BDBM50366815', 'beta-D-Ribofuranoside hypoxanthine-9', 'hypoxanthine-9 beta-D-Ribofuranoside', 's2442', '9-beta-delta-Ribofuranosylhypoxanthine', 'AKOS015969695', 'AKOS015995607', 'AKOS024462561', 'Atorel; HXR; Hypoxanthine D-riboside', 'Tox21_111522_1', '9-beta-delta-ribofuranosyl-Hypoxanthine', 'AM83935', 'CCG-267127', 'CS-5845', 'DB04335', 'DIDANOSINE IMPURITY B [WHO-IP]', 'beta-delta-Ribofuranoside hypoxanthine-9', 'Hypoxanthine 9-beta-delta-ribofuranoside', 'hypoxanthine-9 beta-delta-Ribofuranoside', 'Hypoxanthine-9-beta-delta-ribofuranoside', 'SMP1_000165', 'NCGC00095787-05', 'NCGC00096119-02', 'NCGC00096119-03', 'AS-11754', 'BP-51105', '9-(beta-D-ribofuranosyl)-9H-purin-6-ol', 'ADENOSINE IMPURITY G [EP IMPURITY]', 'DIDANOSINE IMPURITY B [EP IMPURITY]', 'I0037', 'NS00010210', 'C00294', 'D00054', 'EN300-310328', '1,9-dihydro-9-b-D-ribofuranosyl-6H-Purin-6-one', 'Q422564', 'SR-01000721862-2', 'SR-01000721862-3', 'AC89F8E4-FD89-45EE-8B41-94DFC07AB42F', 'BRD-K79612754-001-21-7', '1,9-Dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one', '6H-Purin-6-one, 1,9-dihydro-9-beta-D-ribofuranosyl-', 'Z2681890654', '9-.BETA.-D-RIBOFURANOSYL-1,9-DIHYDRO-6H-PURIN-6-ONE', '9-.BETA.-D-RIBOFURANOSYL-1,9-DIHYDRO-6H-PURIN-6-ONE [WHO-IP]', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-3,4-diol', '9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)-1,9-DIHYDRO-PURIN-6-ONE', '9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one', '9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3H-purin-6(9H)-one', 'InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s', 'inosine', 'Inosine', '58-63-9']	268.080769	-1.7974300000000003	both	mcedrug	pluskal_fda_drugs_5005_H16_id
KKGQTZUTZRNORY-UHFFFAOYSA-N	KKGQTZUTZRNORY	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	Fingolimod	['Fingolimod', '162359-55-9', '2-Amino-2-(4-octylphenethyl)propane-1,3-diol', '2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol', 'Fty-720', 'Fingolimod [INN]', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol', 'fingolimodum', 'UNII-3QN8BYN5QF', '3QN8BYN5QF', '1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-', 'CHEBI:63115', '1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-', 'Gilenya (TN)', '2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol', 'CHEMBL314854', 'DTXSID40167363', 'Fingolimod (INN)', 'FINGOLIMOD (MART.)', 'FINGOLIMOD [MART.]', 'FTY-720A', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol', '2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol', 'C19H33NO2', 'Fingolimod- Bio-X', 'FINGOLIMOD [MI]', 'FINGOLIMOD [VANDF]', 'SCHEMBL7445', 'FINGOLIMOD [WHO-DD]', 'GTPL2407', 'DTXCID0089854', 'FINGOLIMOD [ORANGE BOOK]', 'L04AA27', 'HMS3743O13', 'AMY22173', 'BCP05969', 'BDBM50158336', 'NSC755643', 's5950', 'AKOS015999594', 'DB05286', 'DB08868', 'NSC-755643', 'NCGC00188399-01', 'NCGC00188399-03', 'NCGC00188399-04', 'NCGC00188399-06', 'NCGC00188399-16', 'AC-25899', 'AS-68987', 'BF164460', 'HY-11063', 'NS00016757', '2-(4-octylphenethyl)-2-aminopropane-1,3-diol', 'D10001', 'D70458', '2-amino-2-(4-octylphenyl)ethylpropane-1,3-diol', 'EN300-18802383', 'Q425137', '2-amino-2-hydroxymethyl-4-(4-(octyl)phenyl)butanol', 'BRD-K88025533-003-01-7', '2-Amino-2-[2-(4-octyl-phenyl)-ethyl]-propane-1,3-diol', 'Fingolimod', 'Fingolimod', '162359-55-9']	307.251129	3.0948800000000007	positive	mcedrug	pluskal_fda_drugs_5005_H16_id
DHSSDEDRBUKTQY-UHFFFAOYSA-N	DHSSDEDRBUKTQY	C=CCN1CCc2c(CC1)sc(N)n2	C=CCN1CCc2c(CC1)sc(N)n2	Talipexole	['Talipexole', '101626-70-4', 'Talipexole [INN]', '6-prop-2-enyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine', 'Domin', '7AM2J46Z1Y', 'CHEMBL279085', 'DTXSID8046321', '6-allyl-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepin-2-amine', 'Talipexole (INN)', 'NCGC00163160-01', 'Talipexol [Spanish]', '6-Allyl-2-amino-5,6,7,8-tetrahydro-4H-thiazolo(4,5-d)azepine', '4H-Thiazolo[4,5-d]azepin-2-amine, 5,6,7,8-tetrahydro-6-(2-propen-1-yl)-', 'Talipexolum [Latin]', 'DTXCID6026321', 'Talipexolum', 'Talipexol', 'CAS-101626-70-4', 'UNII-7AM2J46Z1Y', 'P-Tolylacetylchloride', 'TALIPEXOLE [MI]', 'Biomol-NT_000038', 'cid_5374', 'TALIPEXOLE [WHO-DD]', 'SCHEMBL49817', 'BHT920', 'BPBio1_001257', 'GTPL5442', 'BDBM86053', 'CHEBI:93327', 'B-HT920', 'HY-A0040', 'Tox21_112020', 'AKOS030526065', 'Tox21_112020_1', 'NSC_104870', 'NCGC00163160-02', 'NCGC00163160-03', 'NCGC00163160-04', 'CAS_101626-70-4', 'FT-0631016', 'NS00120998', 'C13994', 'D08558', 'L001140', 'SR-01000722008', 'Q7679540', 'SR-01000722008-2', 'BRD-K75615183-001-01-7', '6-prop-2-enyl-4,5,7,8-tetrahydrothiazolo[4,5-d]azepin-2-amine', '6-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepin-2-amine', 'Talipexole dihydrochloride', '36085-73-1', 'B-HT 920', 'B-HT 920 dihydrochloride', 'talipexole HCl', 'Talipexole (dihydrochloride)', '6-Allyl-2-amino-5,6,7,8-tetrahydro-4H-thiazolo(4,5-d)azepine dihydrochloride', '6-allyl-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepin-2-amine dihydrochloride', 'B-HT 920 (dihydrochloride)', '9R6E1D8H1O', '2-Amino-6-allyl-4,5,7,8-tetrahydro-6H-thiazolo(5,4-d)azepin-dihydrochlorid', 'Talipexole hydrochloride (JAN)', 'TALIPEXOLE HYDROCHLORIDE [JAN]', '5,6,7,8-Tetrahydro-6-(2-propen-1-yl)-4H-thiazolo[4,5-d]azepin-2-amine dihydrochloride', 'Talipexole Didhydrochloride', 'UNII-9R6E1D8H1O', 'iso-Talipexole, Dihydrochloride', 'Talipexole 2HCl', 'Domin (TN)', '3,4-Difluorobenzontirle', '2-Amino-6-allyl-4,5,7,8-tetrahydro-6H-thiazolo(5,4-d)azepin-dihydrochlorid [German]', '4H-Thiazolo(4,5-d)azepin-2-amine, 5,6,7,8-tetrahydro-6-(2-propenyl)-, dihydrochloride', '5,6,7,8-Tetrahydro-6-(2-propenyl)-4H-thiazolo(4,5-d)azepin-2-amine dihydrochloride', 'SCHEMBL423325', 'CHEBI:32179', 'BHT-920', 'DTXSID20189669', 'B-HT-920', 'HY-A0008', 'B-HT 920 DihydrochlorideTalipexole', 'AKOS024457280', 'CS-0377', 'TALIPEXOLE DIHYDROCHLORIDE [MI]', 'TALIPEXOLE HYDROCHLORIDE [MART.]', 'TALIPEXOLE HYDROCHLORIDE [WHO-DD]', 'AC-26356', 'MS-24003', 'D01505', 'E98651', 'A913568', 'B-HT 920 dihydrochloride, solid, >=98% (HPLC)', 'Q27272940', '6-Allyl-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepin-2-ylamine dihydrochloride', '6-prop-2-enyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;dihydrochloride', 'Talipexole', 'Talipexole (dihydrochloride)', '36085-73-1']	209.098668	0.8218699999999999	positive	mcedrug	pluskal_fda_drugs_5005_H16_id
HYFHYPWGAURHIV-JFIAXGOJSA-N	HYFHYPWGAURHIV	COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4	COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	homoharringtonine	"['homoharringtonine', 'Omacetaxine mepesuccinate', '26833-87-4', 'Myelostat', 'Ceflatonin', 'Synribo', 'Omapro', 'CGX-635', 'Homoharringtonin', '(-)-homoharringtonine', 'NSC-141633', 'NSC 141633', 'CHEBI:71019', 'UNII-6FG8041S5B', ""(2'R,3S,4S,5R)-(-)-homoharringtonine"", 'omacetaxini mepesuccinas', '6FG8041S5B', 'HHT', ""mepesuccinate d'omacetaxine"", 'mepesuccinato de omacetaxina', 'BRN 5687925', 'Omacetaxine (homoharringtonine)', 'Omacetaxine mepesuccinate [USAN]', 'Cephalotaxine 4-Methyl (2R)-2-Hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (Ester)', '1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate', 'Cephalotaxine 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate', 'Omacetaxine mepesuccinate (USAN)', 'Tekinex', 'Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester)', 'Cephalotaxine, 4-methyl-, 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester)', 'OMACETAXINE MEPESUCCINATE (MART.)', 'OMACETAXINE MEPESUCCINATE [MART.]', 'Synribo (TN)', 'C29H39NO9', 'Omacetaxine mepesuccinate;HHT', 'DTXCID8025678', 'NSC141633', 'NCGC00025155-01', '1-((1S,3AR,14BS)-2-METHOXY-1,5,6,8,9,14B-HEXAHYDRO-4H-CYCLOPENTA(A)(1,3)DIOXOLO(4,5-H)PYRROLO(2,1-B)(3)BENZAZEPIN-1-YL) 4-METHYL (2R)-2-HYDROXY-2-(4-HYDROXY-4-METHYLPENTYL)BUTANEDIOATE', '1-[(1S,3aR,14bS)-2-Methoxy-1,5,6,8,9,14b-hexahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-H]pyrrolo[2,1-b][3]benzazepin-1-yl] 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate', 'Omacetaxine mepesuccinate [USAN:INN]', 'ZJ-C', 'MLS001424293', 'CHEMBL46286', 'HOMOHARRINGTONINE [MI]', 'CGX-635-14 (formulation)', 'GTPL7454', 'SCHEMBL12745687', 'L01XX40', 'HYFHYPWGAURHIV-JFIAXGOJSA-N', 'HMS3267H22', 'HMS3414N05', 'HMS3678N03', 'AMY33459', 'Homoharringtonine, >=98% (HPLC)', 'BDBM50480293', 'HB4660', 'MFCD05618221', 'NSC758253', 's9015', 'AKOS024456585', 'CCG-269981', 'DB04865', 'NC00395', 'NSC-758253', 'OMACETAXINE MEPESUCCINATE [INN]', 'Cephalotaxine, O3-((2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methyl-1-oxoheptyl)-', 'NCGC00025155-02', 'NCGC00025155-03', 'NCGC00025155-04', 'NCGC00025155-07', 'OMACETAXINE MEPESUCCINATE [VANDF]', 'HY-14944', 'NCI60_000917', 'OMACETAXINE MEPESUCCINATE [WHO-DD]', 'SMR000469230', 'H1775', 'NS00067000', 'D08956', 'OMACETAXINE MEPESUCCINATE [ORANGE BOOK]', 'AB00642561-02', 'EN300-22161068', 'SR-01000597562', 'Q7089373', 'SR-01000597562-1', 'BRD-K76674262-001-01-7', 'BRD-K76674262-001-02-5', 'Cephalotaxine, 3-[4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate]', '(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl (3R)-3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate', ""(S)-1-((11bS,12S,14aR)-13-methoxy-2,3,5,6,11b,12-hexahydro-1H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]pyrrolo[1,2-a]azepin-12-yl) 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)succinate"", '1-((1S,3aR,14bS)-2-Methoxy-1,5,6,8,9,14b-hexahydro-4H- cyclopenta(a)(1,3)dioxolo(4,5-h)pyrrolo(2,1-b)(3)benzazepin-1-yl) 4-methyl (2R)-2- hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate', 'homoharringtonine', 'Homoharringtonine', '26833-87-4']"	545.262482	1.5464600000000002	positive	mcedrug	pluskal_fda_drugs_5005_H16_id
NUAQIRUAZSJTAI-YRPZDAAMSA-N	NUAQIRUAZSJTAI	CC(C)CC(N)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4c(c(O)cc(O)c4)-c4cc3ccc4O)C(O)c3cc(Cl)c(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2c(Cl)cc(cc2)C1O	CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4c(c(O)cc(O)c4)-c4cc3ccc4O)[C@H](O)c3cc(Cl)c(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2c(Cl)cc(cc2)[C@H]1O	Norvancomycin	['Norvancomycin', 'DESMETHYLVANCOMYCIN', '56-DEMETHYLVANCOMYCIN', 'NORVANCOMYCIN [WHO-DD]', 'ANTIBIOTIC A 51568A', 'ANTIBIOTIC A-51568A', 'CHEMBL4303504', 'NCGC00484083-01', 'J985.647A', 'Q27274780', 'Norvancomycin hydrochloride', '213997-73-0', 'Norvancomycin (hydrochloride)', 'Desmethyl-vancomycin hydrochloride', 'OV842925ZC', 'Norvancomycin hydrochloride [WHO-DD]', 'UNII-OV842925ZC', 'Vancomycin, 56-demethyl-, monohydrochloride', 'Vancomycin, 56-demethyl-, hydrochloride (1:1)', 'HY-B1924', 'AKOS030526116', 'CS-5020', 'MS-32176', 'Q27285853', 'Norvancomycin', 'Norvancomycin (hydrochloride)', '213997-73-0']	1433.41455	-4.507350000000021	missing	mcedrug	pluskal_fda_drugs_5005_H16_id
WINHZLLDWRZWRT-ATVHPVEESA-N	WINHZLLDWRZWRT	CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3c2cc(F)cc3)c1C	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cc(F)cc3)c1C	Sunitinib	['Sunitinib', '557795-19-4', 'Sutent', 'SU11248', 'SU-11248', 'sunitinibum', 'Su-011248', 'Sunitinib Base', 'N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', '342641-94-5', 'SU 11248', '(Z)-N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'Sunitinib (INN)', 'Sunitinib [INN]', 'NSC-750690', 'UNII-V99T50803M', 'CHEBI:38940', 'HSDB 7932', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'CHEMBL535', 'NSC-736511', 'V99T50803M', 'SU011248', 'NSC750690', 'Sunitinib, Free base', 'NSC 736511', 'NSC 750690', '1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-', 'n-(2-(diethylamino)ethyl)-5-((z)-(5-fluoro-1,2-dihydro-2-oxo-3h-indol-3-ylidene)methyl)-2,4-dimethyl-1h-pyrrole-3-carboxamide', '(E)-N-[2-(Diethylamono)ethyl]-5-[(5-fluoro-2-oxo-1,2-dihydro-3H-indole-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-(2-(DIETHYLAMINO)ETHYL)-5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE', 'Sunitinib (free base)', 'Sunitinib [INN:BAN]', 'NCGC00164631-01', 'xamide', 'MFCD09260778', 'C22H27FN4O2', '(Z)-Sunitinib', '1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-', '5-(5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylamino-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylamino-ethyl)-amide', 'Sutent (free base)', 'KS-5022', 'SUNITINIB [MI]', '1126641-10-8', 'SUNITINIB [VANDF]', 'SCHEMBL8081', 'SUNITINIB [WHO-DD]', 'SUNITINIB [EMA EPAR]', 'BDBM4814', 'GTPL5713', 'Sutent, Sunitinib, SU11248', 'DTXCID9021134', 'CHEBI:91430', 'EX-A553', 'L01XE04', 'WINHZLLDWRZWRT-ATVHPVEESA-N', 'BCPP000057', 'K00588a', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'HY-10255A', 'NSC800937', 's7781', 'AKOS015908193', 'AKOS025312424', 'CCG-268638', 'CS-1670', 'DB01268', 'NSC-800937', 'NCGC00164631-02', 'NCGC00164631-04', '5-(5-fluoro-2-oxo-1,2-dihydroindolylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylaminoethyl)amide', 'BD164426', '1,2,4,5-tetramethylpyrrole-3-carboxamide', 'AM20090630', 'NS00004661', 'D08552', 'EN300-323230', 'AB01273976-01', 'AB01273976-02', 'AB01273976_04', 'A822143', 'A830806', 'Q417542', 'SR-00000000005', 'SR-00000000005-2', 'Q27163278', 'Z2568722545', '1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid(2-diethylamino-ethyl)-amide', 'N-(2-(Diethylamino)ethyl)-5-((Z)-(5-fluoro-1 pound not2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2 pound not4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide', 'N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo', 'Sunitinib', 'Sunitinib', '557795-19-4']	398.211804	2.6807800000000013	both	mcedrug	pluskal_fda_drugs_5005_H16_id
ZIMGGGWCDYVHOY-UHFFFAOYSA-N	ZIMGGGWCDYVHOY	N=c1nc(N2CCCCC2)cc(N)n1O	N=c1nc(N2CCCCC2)cc(N)n1O	minoxidil	"['minoxidil', '38304-91-5', 'Rogaine', 'Loniten', 'Minoximen', 'Regaine', 'Theroxidil', 'Alopexil', 'Alostil', 'Tricoxidil', 'Lonolox', 'Normoxidil', 'Prexidil', 'Minodyl', 'Pierminox', 'RiUP', 'Mintop', '2,4-Pyrimidinediamine, 6-(1-piperidinyl)-, 3-oxide', 'U-10858', '6-(1-Piperidinyl)-2,4-pyrimidinediamine 3-oxide', '3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine', 'CHEBI:6942', '6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide', 'U-10,858', '6-Amino-1,2-dihydro-1-hydroxy-2-imino-4-piperidinopyrimidine', 'MFCD00063409', 'NSC-757106', 'MLS000028566', 'DTXSID9040685', '6-amino-2-imino-4-(piperidin-1-yl)-1,2-dihydropyrimidin-1-ol', '6-(1-Piperidinyl)pyrimidine-2,4-diamine 3-oxide', 'Minossidile [Italian]', 'Minoxidilum [INN-Latin]', 'NCGC00015673-08', 'Minoxidilum', 'SMR000058963', 'CAS-38304-91-5', 'Apo-Gain', 'U10858', '6-Piperidin-1-ylpyrimidine-2,4-diamine 3-oxide', '2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate', 'DTXCID7020685', 'Neoxidil', 'Avacor and Mintop', 'SMR000326812', 'Loniten (TN)', 'Rogaine (TN)', 'Riup (TN)', '2,4-Diamino-6-piperidinopyrimidine 3-oxide', 'SR-01000075331', 'SR-05000001479', 'Regaine For Men', 'Minoxidil,(S)', 'Regaine For Women', 'Prestwick_521', '3-hydroxy-2-imino-6-(1-piperidyl)pyrimidin-4-amine', 'TM-160', ""Men''''s Rogaine"", ""Women''''s rogaine"", 'Rogaine Extra Strength', 'pyrimidin-1(2H)-ol', 'Spectrum_000969', 'Tocris-0583', 'MINOXIDIL [INN]', 'MINOXIDIL [JAN]', 'MINOXIDIL [MI]', 'Minoxidil Extra Strength', 'MINOXIDIL [HSDB]', 'MINOXIDIL [INCI]', 'MINOXIDIL [USAN]', 'regid855572', 'Opera_ID_1150', 'Prestwick0_000020', 'Prestwick1_000020', 'Prestwick2_000020', 'Prestwick3_000020', 'Spectrum2_001053', 'Spectrum3_000509', 'Spectrum4_000063', 'Spectrum5_001299', 'Lopac-M-4145', 'MINOXIDIL [VANDF]', 'M1389', 'CHEMBL802', 'MINOXIDIL [MART.]', 'M 4145', 'MINOXIDIL [USP-RS]', 'MINOXIDIL [WHO-DD]', 'Minoxidil (U-10858)', 'Minoxidil (JAN/USP/INN)', 'CBiol_001798', 'Lopac0_000786', 'SCHEMBL29698', 'BSPBio_000059', 'BSPBio_001385', 'BSPBio_002037', 'KBioGR_000105', 'KBioGR_000585', 'KBioSS_000105', 'KBioSS_001449', '6-(1-piperidinyl)-2,4-pyrimidinediamine-3-oxide', 'MLS000859953', 'MLS001077294', 'DivK1c_000160', 'SCHEMBL232565', 'SPECTRUM1500415', 'SPBio_001006', 'SPBio_001980', 'BPBio1_000065', 'CHEMBL609587', 'GTPL4254', 'Minoxidil, >=99% (TLC)', 'SGCUT00112', 'MINOXIDIL [ORANGE BOOK]', 'CHEMBL1372483', 'MINOXIDIL [EP MONOGRAPH]', 'BCBcMAP01_000193', 'BDBM81463', 'CHEBI:92128', 'HMS500H22', 'KBio1_000160', 'KBio2_000105', 'KBio2_001449', 'KBio2_002673', 'KBio2_004017', 'KBio2_005241', 'KBio2_006585', 'KBio3_000209', 'KBio3_000210', 'KBio3_001537', 'MINOXIDIL [USP MONOGRAPH]', 'NINDS_000160', 'ZFMITUMMTDLWHR-UHFFFAOYSA-N', 'ZIMGGGWCDYVHOY-UHFFFAOYSA-N', 'BCPP000162', 'Bio1_000084', 'Bio1_000573', 'Bio1_001062', 'Bio2_000105', 'Bio2_000585', 'HMS1361F07', 'HMS1568C21', 'HMS1791F07', 'HMS1920P03', 'HMS1989F07', 'HMS2089L08', 'HMS2091F20', 'HMS2095C21', 'HMS2233E04', 'HMS2235N21', 'HMS3259P21', 'HMS3262M14', 'HMS3266O06', 'HMS3371E15', 'HMS3372M19', 'HMS3402F07', 'HMS3411G16', 'HMS3675G16', 'HMS3712C21', 'Pharmakon1600-01500415', 'BCP01409', 'CAS_4201', 'HY-B0112', 'NSC_4201', 'to_000070', 'Tox21_110193', 'Tox21_500786', 'BDBM50237593', 'CCG-40112', 'HB1094', 'MFCD00072128', 'NSC757106', 's1383', 'AKOS015920078', 'AKOS016339636', 'Tox21_110193_1', '6-amino-2-imino-4-(piperidin-1-yl)', 'AC-5271', 'BCP9000929', 'CCG-220020', 'CS-1867', 'DB00350', 'GS-3605', 'KS-5164', 'LP00786', 'NC00686', 'SDCCGSBI-0050764.P005', 'IDI1_000160', 'IDI1_033855', 'SMP1_000192', 'NCGC00015673-01', 'NCGC00015673-02', 'NCGC00015673-03', 'NCGC00015673-04', 'NCGC00015673-05', 'NCGC00015673-06', 'NCGC00015673-07', 'NCGC00015673-09', 'NCGC00015673-10', 'NCGC00015673-11', 'NCGC00015673-13', 'NCGC00015673-20', 'NCGC00018278-01', 'NCGC00018278-02', 'NCGC00018278-03', 'NCGC00018278-04', 'NCGC00024666-01', 'NCGC00024666-02', 'NCGC00024666-03', 'NCGC00024666-04', 'NCGC00024666-05', 'NCGC00024666-06', 'NCGC00024666-07', 'NCGC00024666-08', 'NCGC00179672-01', 'NCGC00261471-01', 'BD164673', 'PD003089', 'SY075383', 'SBI-0050764.P004', '2,6-Diamino-4-piperidinopyrimidine 1-Oxide', '5965120SH1', 'AB00513797', 'EU-0100786', 'FT-0620793', 'NS00014997', 'D00418', 'EN300-121204', 'H10337', 'O10620', '6-(1-Piperidinyl)-2,4-pyrimidinediamine3-oxide', 'AB00052047-08', 'AB00052047_09', 'AB00052047_10', 'AB00513797-02', 'A824098', 'Q424165', 'Q-201408', 'SR-01000075331-1', 'SR-01000075331-3', 'SR-01000075331-5', 'SR-05000001479-1', 'SR-05000001479-2', '2,4-DIAMINO-6-PIPERIDINOPYRIMIDINE 3-OXIDE.', '3-hydroxy-2-imino-6-(1-piperidinyl)-4-pyrimidinamine', 'BRD-K06902185-001-05-2', 'BRD-K06902185-001-10-2', 'BRD-K14888893-001-02-3', 'Minoxidil, British Pharmacopoeia (BP) Reference Standard', 'Z1541638524', 'Minoxidil, European Pharmacopoeia (EP) Reference Standard', '2-azanylidene-3-oxidanyl-6-piperidin-1-yl-pyrimidin-4-amine', '6-amino-1,2-dihydro-1-hydroxy-2-imino-4-piperidino-pyrimidine', 'Minoxidil, United States Pharmacopeia (USP) Reference Standard', 'Minoxidil for system suitability, European Pharmacopoeia (EP) Reference Standard', 'minoxidil', 'Minoxidil', '38304-91-5']"	209.12766	0.3110400000000001	positive	mcedrug	pluskal_fda_drugs_5005_H17_id
XCTYLCDETUVOIP-UHFFFAOYSA-N	XCTYLCDETUVOIP	CCSc1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(C)CC1	CCSc1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(C)CC1	thiethylperazine	"['thiethylperazine', '1420-55-9', 'ETHYLTHIOPERAZINE', 'Torecan', 'Tietilperazina', 'Thiethylperazinum', 'Norzine', 'Thiethylperazine maleate', '2-(ethylthio)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine', '8ETK1WAF6R', ""3-Ethylmercapto-10-(1'-methylpiperazinyl-4'-propyl)phenothiazine"", '10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-', '2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine', 'CHEBI:9544', '2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine', '2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine', 'Thiethylpipezazine', '1179-69-7', 'Theithylperazine', '2-(Ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine', 'Tietilperazina [DCIT]', 'Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-', '10H-Phenothiazine, 2-(ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]-', 'Thiethylperazinum [INN-Latin]', '2-Ethylthio-10-(3-(4-methylpiperazin-1-yl)propyl)phenothiazine', 'Thioethylperazine', 'MLS002154140', 'Phenothiazine, 2-(ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]-', 'Thiethylperazine [USAN:INN:BAN]', '2-(ethylthio)-10-(3-(4-methylpiperazin-1-yl)propyl)-10H-phenothiazine', 'NSC130044', 'HSDB 3400', 'Norzine (*Dimaleate*)', 'SMR001233447', 'EINECS 215-819-0', 'UNII-8ETK1WAF6R', 'GS-95 (*Dimaleate*)', 'Thiethylperazine (USAN/INN)', 'Norzine (Salt/Mix)', 'Torecan (Salt/Mix)', 'Tresten (Salt/Mix)', 'CHEMBL1378', 'SCHEMBL49124', 'THIETHYLPERAZINE [MI]', 'THIETHYLPERAZINE [INN]', 'THIETHYLPERAZINE [HSDB]', 'THIETHYLPERAZINE [USAN]', 'GTPL7306', 'THIETHYLPERAZINE [VANDF]', 'DTXSID1023651', 'THIETHYLPERAZINE [MART.]', 'BDBM78436', 'cid_3085006', 'THIETHYLPERAZINE [WHO-DD]', 'XCTYLCDETUVOIP-UHFFFAOYSA-N', 'BCP09601', 'HY-B1794', 'Thiethylperazine maleate (Salt/Mix)', 'DB00372', 'NCGC00262537-04', 'MS-26778', 'AB00514742', 'CS-0013829', 'NS00004048', 'C07132', 'D02354', 'EN300-19766526', 'L000871', 'Q372725', '2-(Ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenthiazine', '2-(ethylthio)-10-[3-(4-methylpiperazino)propyl]phenothiazine;malic acid', '2-(Ethylsulfanyl)-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine #', '2-(ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine;2-hydroxybutanedioic acid', '2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;2-oxidanylbutanedioic acid', 'thiethylperazine', 'Thiethylperazine', '1420-55-9']"	399.18029	3.953550000000004	positive	mcedrug	pluskal_fda_drugs_5005_H17_id
MYPYJXKWCTUITO-LYRMYLQWSA-N	MYPYJXKWCTUITO	CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4c(c(O)cc(O)c4)-c4cc3ccc4O)C(O)c3cc(Cl)c(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2c(Cl)cc(cc2)C1O	CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4c(c(O)cc(O)c4)-c4cc3ccc4O)[C@H](O)c3cc(Cl)c(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2c(Cl)cc(cc2)[C@H]1O	VANCOMYCIN	['VANCOMYCIN', 'Vancocin', '1404-90-6', 'Vancoled', 'Vancomicina', 'Vancomycine', 'Vancomycinum', 'VANCOR', 'vancomicin', 'HSDB 3262', 'Vancomycine [INN-French]', 'Vancomycinum [INN-Latin]', 'Vancomicina [INN-Spanish]', 'EINECS 215-772-6', 'UNII-6Q205EH1VU', '6Q205EH1VU', 'CHEBI:28001', 'Vancomycin [USP:INN:BAN]', 'CHEMBL262777', 'DTXSID0042664', 'Vancomycine (INN-French)', 'Vancomycinum (INN-Latin)', 'Vancomicina (INN-Spanish)', 'VANCOMYCIN (MART.)', 'VANCOMYCIN [MART.]', 'Vancomycin (USP:INN:BAN)', 'VANCOMYCIN (USP IMPURITY)', 'VANCOMYCIN [USP IMPURITY]', 'VANCOMYCIN (USP MONOGRAPH)', 'VANCOMYCIN [USP MONOGRAPH]', 'Vancomycin (USP)', 'vanomycin', 'Vancomycin hydrochloride from Streptomyces orientalis', 'Viomycin derivative', '[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-(2-amino-2-oxo-ethyl)-dichloro-pentahydroxy-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-pentaoxo-[?]carboxylic acid', 'Vancomycinum (Latin)', 'Glycopeptide Antibiotic', 'C06689', 'D00212', 'VANCOMYCIN [MI]', 'VANCOMYCIN [INN]', 'Prestwick0_000497', 'Prestwick1_000497', 'Prestwick2_000497', 'Vancomycin ( >85%)', 'VANCOMYCIN [HSDB]', 'SCHEMBL3177', 'VANCOMYCIN [WHO-DD]', 'Chloroorienticin B derivative', 'Lopac0_001267', 'N-demethylvancomycin derivative', 'SPBio_002314', 'CHEMBL3735877', 'SCHEMBL25297175', 'VANCOMYCIN [ORANGE BOOK]', 'GTPL10932', 'A07AA09', 'J01XA01', 'S01AA28', 'MYPYJXKWCTUITO-LYRMYLQWSA-N', 'DTXCID401031367', 'HY-B0671', 'N-(3-benzoylpyridin-4-yl)acetamide', 'BDBM50335519', 's5784', 'AKOS030526092', 'CCG-205340', 'CS-3242', 'DB00512', 'SDCCGSBI-0051233.P002', 'NCGC00162383-04', 'NCGC00162383-11', 'NS00001544', '4-Naphthalen-2-ylmethyl-4,5-dihydro-1H-imidazole', 'A929942', 'Q424027', 'SR-01000076194-5', 'BRD-K91065602-003-05-5', '(2.2Sp,3.5Sa,2.6Sp)-O4.2,C3.4:C5.4,O4.6:C3.5,C2.7-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]', '(S)-3,6-Diamino-hexanoic acid {(3S,9S,12S,15S)-3-((S)-6-hydroxy-2-imino-hexahydro-pyrimidin-4-yl)-9,12-bis-hydroxymethyl-2,5,8,11,14-pentaoxo-6-[1-ureido-meth-(Z)-ylidene]-1,4,7,10,13pentaaza-cyclohexadec-15-yl}-amide', '22H-8,11:18,21-Dietheno-23,36-(iminomethano)-13,16:31,35-dimetheno-1H,16H-[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine,vancomycin deriv.', 'VANCOMYCIN', 'Vancomycin', '1404-90-6']	1447.4302	-4.246650000000023	missing	mcedrug	pluskal_fda_drugs_5005_H17_id
SGTNSNPWRIOYBX-HHHXNRCGSA-N	SGTNSNPWRIOYBX	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	COc1c(OC)cc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	Dexverapamil	['Dexverapamil', '38321-02-7', 'Dexverapamilum', '(R)-verapamil', '(+)-verapamil', 'Dexverapamilo', 'Dexverapamil [INN]', '(+)-(R)-verapamil', '(R)-(+)-verapamil', 'd-verapamil', 'Verapamil, (r)-', '(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile', 'QR5PYD126V', 'CHEBI:77734', '(+)-3-(3,4-dimethoxyphenyl)-6-[(5,6-dimethoxyphenethyl)methylamino]hexane-3-carbonitrile', '(+)-(R)-5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile', '(+)-3-(3,4-Dimethoxyphenyl)-6-((5,6-dimethoxyphenethyl)methylamino)hexane-3-carbonitrile', '(R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile', 'R(+)-VERAPAMIL', 'UNII-QR5PYD126V', 'Dexverapamilum [INN-Latin]', 'Dexverapamilo [INN-Spanish]', 'Verapramil', 'verapamil-r', 'EINECS 253-878-4', 'Verapamil (r)-form', 'CHEMBL197', 'VERAPAMIL, (+)-', 'SCHEMBL33297', 'SGTNSNPWRIOYBX-HHHXNRCGSA-N', 'DTXSID501009404', 'VERAPAMIL (R)-FORM [MI]', 'VERAPAMIL, (+)-(R)-', 'VERAPAMIL, (R)-(+)-', '2-(3,4-dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', 'BDBM50338982', 'DB14063', 'NCI60_010786', 'NS00098794', 'Q27147324', '4-[3,4-dimethoxyphenethyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-1-isopropylbutyl cyanide', '(+)-(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '(+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '(.ALPHA.R)-.ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)BENZENEACETONITRILE', '(2R)-(+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '(S)-2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', '(S)-2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile; hydrochloride', '(Verapamil) 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', '5-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-2-(3,4,5-trimethoxy-phenyl)-pentanenitrile', '5-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-2-(4-methoxy-phenyl)-pentanenitrile', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, (R)-', 'I6H', 'Verapamil;2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', '(R)-Verapamil (hydrochloride)', '38176-02-2', 'Dexverapamil', '(R)-Verapamil (hydrochloride)', '38176-02-2']	454.283158	3.1340200000000014	positive	mcedrug	pluskal_fda_drugs_5005_H17_id
KFQUAMTWOJHPEJ-DAGMQNCNSA-N	KFQUAMTWOJHPEJ	OCC1OC(n2ncc3c2ncnc3O)C(O)C1O	OC[C@H]1O[C@@H](n2ncc3c2ncnc3O)[C@H](O)[C@@H]1O	Allopurinol riboside	['Allopurinol riboside', '16220-07-8', 'Allopurinol ribonucleoside', 'Allopurinol-1-ribonucleoside', 'WZS8452SEC', '4-Hydroxy[3,4-d]pyrazolopyrimidine riboside', 'CHEMBL1688966', 'CHEBI:74074', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-1-beta-D-ribofuranosyl-', '4-Hydroxy(3,4-d)pyrazolopyrimidine riboside', '1-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-5H-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE', '1-beta-D-Ribofuranosyl-1H-pyrazolo[3,4-d]pyrimidine-4-one', '4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-1-.beta.-D-ribofuranosyl-', 'UNII-WZS8452SEC', '4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-1-beta-D-ribofuranosyl-', 'NSC-138437', 'NSC-252629', 'NSC 138437', '8-Aza-7-deazainosine', 'CHEMBL603304', 'SCHEMBL6912039', 'SCHEMBL11672972', 'SCHEMBL11673117', '4-Hydroxy-1beta-D-ribofuranosylpyrazolo(3,4-d)pyrimidine', 'KFQUAMTWOJHPEJ-DAGMQNCNSA-N', 'BDBM50366805', 'MFCD00057096', 'AKOS040740689', 'CS-6408', 'MS-23785', 'HY-101397', '4-Hydroxy-1H-pyrazolo[3,4-D]pyrimidine riboside', 'Q27144387', '1-.beta.-D-ribofuranosylpyrazolo[3,4-d]pyrimidine-4-one', '1H-Pyrazolo[3,4-d]pyrimidin-4-ol, 1-.beta.-D-ribofuranosyl-', '1,5-Dihydro-1-beta-D-ribofuranosyl-4H-pyrazolo(3,4-d)pyrimidin-4-one', '1-(beta-D-ribofuranosyl)-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', '1-(.beta.-D-Ribofuranosyl)-1,5-dihydro-4H- pyrazolo-[3,4-d]pyrimidin-4-one', '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxypyrazolo[3,4-d]pyrimidin-1-yl)tetrahydrofuran-3,4-diol', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Allopurinol riboside', 'Allopurinol riboside', '16220-07-8']	268.080769	-2.74743	negative	mcedrug	pluskal_fda_drugs_5005_H17_id
UGFHIPBXIWJXNA-UHFFFAOYSA-N	UGFHIPBXIWJXNA	Clc1cccc(C(c2cc3c(cc2)nc[nH]3)n2ccnc2)c1	Clc1cccc(C(c2cc3c(cc2)nc[nH]3)n2ccnc2)c1	Liarozole	['Liarozole', '115575-11-6', 'Liazal', 'R-75251', 'Liarozole, (+)-', 'Liarozole, (-)-', '1H-Benzimidazole, 6-[(3-chlorophenyl)-1H-imidazol-1-ylmethyl]-', '6-((3-chlorophenyl)(1H-imidazol-1-yl)methyl)-1H-benzo[d]imidazole', 'K0Q29TGV9Y', 'CHEMBL389433', '17NYD2210B', '090Y06W08H', '6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1H-benzimidazole', 'R75251', '172282-43-8', 'R75251 dihydrochloride', 'Liarozolum', 'Liarozol', 'Liarozole [INN:BAN]', 'Liarozol [INN-Spanish]', 'Liarozolum [INN-Latin]', '5-((3-chlorophenyl)(1H-imidazol-1-yl)methyl)-1H-benzo[d]imidazole', '1H-Benzimidazole, 5-((3-chlorophenyl)-1H-imidazol-1-ylmethyl)-, (+)-', '1H-Benzimidazole, 5-((3-chlorophenyl)-1H-imidazol-1-ylmethyl)-, (-)-', '171849-18-6', 'NCGC00181034-01', 'R 61405', 'R-61405', 'R085246', 'UNII-K0Q29TGV9Y', 'R 085246', 'R-085246', 'LIAROZOLE [INN]', 'LIAROZOLE [MI]', 'LIAROZOLE [MART.]', 'LIAROZOLE [WHO-DD]', 'SCHEMBL18597', 'UNII-17NYD2210B', 'GTPL5210', 'DTXSID9048277', 'SCHEMBL15944205', 'UNII-090Y06W08H', 'CHEBI:135316', 'UGFHIPBXIWJXNA-UHFFFAOYSA-N', '1H-Benzimidazole, 5-((3-chlorophenyl)-1H-imidazol-1-ylmethyl)-', 'BDBM50157605', 'BDBM50176808', 'AKOS040733598', 'DB13066', 'MS-24483', 'Liarozole dihydrochloride, >=98% (HPLC)', 'HY-106019', 'CS-0024635', 'F81706', 'Q15633974', '5-[(3-Chloro-phenyl)-imidazol-1-yl-methyl]-1H-benzoimidazole', '5-[(3-chlorophenyl)(1H-imidazol-1-yl)methyl]-1H-1,3-benzodiazole', '5-[(3-chlorophenyl)(1H-imidazol-1-yl)methyl]-1H-benzimidazole', '(+/-)-5-(M-CHLORO-.ALPHA.-IMIDAZOL-1-YLBENZYL)BENZIMIDAZOLE', '6-((3-CHLOROPHENYL)-1H-IMIDAZOL-1-YLMETHYL)-1H-BENZIMIDAZOLE', '1H-BENZIMIDAZOLE, 5-((3-CHLOROPHENYL)-1H-IMIDAZOL-1-YLMETHYL)-, (+/-)-', 'Liarozole', 'Liarozole', '115575-11-6']	308.082874	3.512660000000001	both	mcedrug	pluskal_fda_drugs_5005_H17_id
OVCDSSHSILBFBN-UHFFFAOYSA-N	OVCDSSHSILBFBN	CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	amodiaquine	['amodiaquine', '86-42-0', 'Amodiaquin', 'Flavoquine', 'Camoquin', 'Camoquine', 'Camochin', 'Camoquinal', 'Miaquin', 'Amodiaquinum', 'Amodiaquine, ring-closed', 'Cam-AQ1', 'Amodiachinum', 'Amodiaquina', 'Sunoquine', '4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL', 'CAM-AQI', '4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol', 'SN 10,751', 'S. N. 10751', 'Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-', 'NSC 13453', 'CHEBI:2674', '7-Chloro-4-(3-diethylaminomethyl-4-hydroxyanilino)quinoline', 'NSC-13453', '7-Chloro-4-(3-diethylaminomethyl-4-hydroxyphenylamino)quinoline', 'CHEMBL682', '4-((7-Chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)phenol', '4-[(7-Chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]phenol', 'Phenol, 4-((7-chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)-', 'GNF-Pf-5648', 'Amodiachin', '4-((7-Chloro-4-quinolyl)amino)-alpha-(diethylamino)-o-cresol', 'NSC13453', 'Amodiaquin (dihydrochloride dihydrate)', '220236ED28', 'Amodiaquinum [INN-Latin]', 'CQA', 'Amodiaquina [INN-Spanish]', 'Amodiaquine USP24', '4-[(7-chloro-4-quinolyl)amino]-alpha-(diethylamino)-o-cresol', 'EINECS 201-669-3', 'BRN 0300962', 'Alphaquine', 'Amdaquine', 'Amoquin', 'Amodiaquine [USP:INN:BAN]', 'CCRIS 8486', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-.alpha.-(diethylamino)-', 'o-Cresol, 4-[(7-chloro-4-quinolyl)amino]-.alpha.-(diethylamino)-', 'Quinoline, 7-chloro-4-((3-((diethylamino)methyl)-4-hydroxyphenyl)amino)-', 'Quinoline, 7-chloro-4-[[3-[(diethylamino)methyl]-4-hydroxyphenyl]amino]-', '4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol', 'HSDB 7457', '2aou', 'UNII-220236ED28', 'AMODIAQUIN [MI]', 'WR-002977', 'Amodiaquine (USP/INN)', 'Prestwick0_000309', 'Prestwick1_000309', 'Prestwick2_000309', 'Prestwick3_000309', 'AMODIAQUINE [INN]', 'AMODIAQUINE [HSDB]', 'Epitope ID:131784', 'AMODIAQUINE [VANDF]', 'AMODIAQUINE [MART.]', 'Oprea1_019229', 'SCHEMBL44152', 'AMODIAQUINE [WHO-DD]', 'AMODIAQUINE [WHO-IP]', 'BSPBio_000278', '5-22-10-00283 (Beilstein Handbook Reference)', 'MLS001304065', 'AMODIAQUINE; FLAVOQUINE', 'SPBio_002497', 'BPBio1_000306', 'DTXSID2022597', 'GTPL10018', 'HY-B1322A', 'OVCDSSHSILBFBN-UHFFFAOYSA-N', '4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol', 'AMODIAQUINE [USP IMPURITY]', 'HMS2236K03', 'HMS3372M02', 'AMODIAQUINE [USP MONOGRAPH]', 'AMODIAQUINUM [WHO-IP LATIN]', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-alpha-(diethylamino)-', 'BDBM50041457', 's5948', 'AKOS000538864', 'CCG-103317', 'DB00613', 'NCGC00017063-04', 'NCGC00017063-07', 'NCGC00017063-13', 'NCGC00244901-01', 'NCGC00244901-04', 'AC-13295', 'SMR000718769', 'CS-0013340', 'FT-0622359', 'FT-0662117', 'NS00004024', 'SJ000110703', 'VU0472676-1', 'C07626', 'D02922', 'EN300-708791', 'A841639', 'A936101', 'Q239569', 'W-104068', '4-(7-chloroquinolin-4-ylamino)-2-((diethylamino)methyl)phenol', '4-((7-Chloro-4-quinolyl)amino)-.alpha.-(diethylamino)-o-cresol', '4-[(7-Chloro-4-quinolinyl)amino]-.alpha.-(diethylamino)-o-cresol', '2-((BC20H12D10ClN3Ois(ethyl-d5)amino)methyl)-4-((7-chloroquinolin-4-yl)amino)phenol', '1021496-19-4', 'Amodiaquine (dihydrochloride)', '69-44-3', 'amodiaquine', 'Amodiaquine (dihydrochloride)', '69-44-3']	355.14514	3.472440000000001	both	mcedrug	pluskal_fda_drugs_5005_H17_id
NCLGDOBQAWBXRA-PGRDOPGGSA-N	NCLGDOBQAWBXRA	Cc1nn(-c2c(C(Oc3nc(N)nc(-c4ccc(CC(N)C(=O)O)cc4)c3)C(F)(F)F)ccc(Cl)c2)cc1	Cc1nn(-c2c([C@@H](Oc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)c3)C(F)(F)F)ccc(Cl)c2)cc1	Telotristat	['Telotristat', '1033805-28-5', 'LP-778902', 'UNII-381V4FCV2Z', '381V4FCV2Z', 'LP 778902', 'DTXSID60145805', '(2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoic acid', '(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid', '(S)-2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoic acid', '2S)-2-AMINO-3-(4-(2-AMINO-6-(((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHYL)OXY)PYRIMIDIN-4-YL)PHENYL)PROPANOIC ACID', 'Telotristat [USAN]', 'Telotristat [USAN:INN]', 'telotristatum', 'TELOTRISTAT [MI]', 'TELOTRISTAT [INN]', 'Telotristat (USAN/INN)', 'Telotristat, LP778902', 'TELOTRISTAT [WHO-DD]', 'SCHEMBL612353', 'CHEMBL2103855', 'DTXCID4068296', 'A16AX15', 'CHEBI:177736', 'EX-A1620', 'BDBM50145648', 'HY-13055B', 'MFCD20528907', 'AKOS027338710', 'DB14218', 'NCGC00485953-01', 'AC-35764', 'MS-30026', 'D09973', 'F86418', 'Q27256725', '(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-triluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid', '4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2- TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINE', '4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINE', 'L-PHENYLALANINE, 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)- 2,2,2-TRIFLUOROETHOXY)-4-PRYRIMIDINYL)-', 'L-PHENYLALANINE, 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)-4-PRYRIMIDINYL)-', 'Telotristat', 'Telotristat', '1033805-28-5']	546.139401	2.932940000000002	both	mcedrug	pluskal_fda_drugs_5005_H17_id
XCTYLCDETUVOIP-UHFFFAOYSA-N	XCTYLCDETUVOIP	CCSc1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(C)CC1	CCSc1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(C)CC1	thiethylperazine	"['thiethylperazine', '1420-55-9', 'ETHYLTHIOPERAZINE', 'Torecan', 'Tietilperazina', 'Thiethylperazinum', 'Norzine', 'Thiethylperazine maleate', '2-(ethylthio)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine', '8ETK1WAF6R', ""3-Ethylmercapto-10-(1'-methylpiperazinyl-4'-propyl)phenothiazine"", '10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-', '2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine', 'CHEBI:9544', '2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine', '2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine', 'Thiethylpipezazine', '1179-69-7', 'Theithylperazine', '2-(Ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine', 'Tietilperazina [DCIT]', 'Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-', '10H-Phenothiazine, 2-(ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]-', 'Thiethylperazinum [INN-Latin]', '2-Ethylthio-10-(3-(4-methylpiperazin-1-yl)propyl)phenothiazine', 'Thioethylperazine', 'MLS002154140', 'Phenothiazine, 2-(ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]-', 'Thiethylperazine [USAN:INN:BAN]', '2-(ethylthio)-10-(3-(4-methylpiperazin-1-yl)propyl)-10H-phenothiazine', 'NSC130044', 'HSDB 3400', 'Norzine (*Dimaleate*)', 'SMR001233447', 'EINECS 215-819-0', 'UNII-8ETK1WAF6R', 'GS-95 (*Dimaleate*)', 'Thiethylperazine (USAN/INN)', 'Norzine (Salt/Mix)', 'Torecan (Salt/Mix)', 'Tresten (Salt/Mix)', 'CHEMBL1378', 'SCHEMBL49124', 'THIETHYLPERAZINE [MI]', 'THIETHYLPERAZINE [INN]', 'THIETHYLPERAZINE [HSDB]', 'THIETHYLPERAZINE [USAN]', 'GTPL7306', 'THIETHYLPERAZINE [VANDF]', 'DTXSID1023651', 'THIETHYLPERAZINE [MART.]', 'BDBM78436', 'cid_3085006', 'THIETHYLPERAZINE [WHO-DD]', 'XCTYLCDETUVOIP-UHFFFAOYSA-N', 'BCP09601', 'HY-B1794', 'Thiethylperazine maleate (Salt/Mix)', 'DB00372', 'NCGC00262537-04', 'MS-26778', 'AB00514742', 'CS-0013829', 'NS00004048', 'C07132', 'D02354', 'EN300-19766526', 'L000871', 'Q372725', '2-(Ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenthiazine', '2-(ethylthio)-10-[3-(4-methylpiperazino)propyl]phenothiazine;malic acid', '2-(Ethylsulfanyl)-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine #', '2-(ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine;2-hydroxybutanedioic acid', '2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;2-oxidanylbutanedioic acid', 'Thiethylperazine dimaleate', 'Toresten', 'Tietylperazine malate', 'Tietylperazine maleate', 'GS-95', 'Tresten', 'Torecan maleate', 'Torecan bimaleate', 'NSC-130044', 'UNII-RUK64CF26E', 'EINECS 214-648-9', 'Thiethylperazine (dimaleate)', 'RUK64CF26E', 'Thietylperazine maleate', '10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2)', 'Thiethylperazine maleate [USAN:USP]', '10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate', 'Torecan dimaleate', '2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine maleate (1:2)', '2-Ethylmercapto-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine dimaleate', 'Thiethylperazine maleate (USAN:USP)', 'THIETHYLPERAZINE MALEATE (MART.)', 'THIETHYLPERAZINE MALEATE [MART.]', 'CHEBI:32216', 'THIETHYLPERAZINE MALEATE (USP-RS)', 'THIETHYLPERAZINE MALEATE [USP-RS]', 'Thiethylperazine maleate [USAN]', 'THIETHYLPERAZINE MALEATE (USP IMPURITY)', 'THIETHYLPERAZINE MALEATE [USP IMPURITY]', 'Thiethylperazine di(hydrogen maleate)', '2-(Ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine maleate (1:2)', 'Norzine (TN)', '2-(ethylsulfanyl)-10-(3-(4-methylpiperazin-1-yl)propyl)-10H-phenothiazine di((2Z)-but-2-enedioate)', ""3-Ethylmercapto-10-(1'-methylpiperazinyl-4'-propyl)phenothiazine dimaleate"", 'Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, dimaleate', 'SCHEMBL41676', 'CHEMBL3989478', 'HY-B1794A', 'RVBRTNPNFYFDMZ-SPIKMXEPSA-N', 'BAA17969', 'Thiethylperazine maleate (JAN/USP)', 'THIETHYLPERAZINE MALEATE [JAN]', 'THIETHYLPERAZINE DIMALEATE [MI]', 'Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, maleate (1:2)', 'THIETHYLPERAZINE MALEATE [VANDF]', 'THIETHYLPERAZINE MALEATE [WHO-DD]', 'MS-30865', 'CS-0030943', 'THIETHYLPERAZINE MALEATE [ORANGE BOOK]', 'D01130', 'G13035', 'Q27114832', 'thiethylperazine', 'Thiethylperazine (dimaleate)', '1179-69-7']"	399.18029	3.953550000000004	positive	mcedrug	pluskal_fda_drugs_5005_H18_id
YHXISWVBGDMDLQ-UHFFFAOYSA-N	YHXISWVBGDMDLQ	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	moclobemide	['moclobemide', '71320-77-9', 'Aurorix', 'Manerix', '4-chloro-N-(2-morpholinoethyl)benzamide', 'Moclobemid', 'Moclamine', 'Moclaime', 'Moclobemidum', 'Moclamide', 'Moclobemida', 'p-Chloro-N-(2-morpholinoethyl)benzamide', 'Moclobemidum [INN-Latin]', 'Moclobemida [INN-Spanish]', '4-Chlor-N-(2-morpholinoethyl)benzamid', 'Ro 11-1163', '4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide', 'GNF-PF-695', '4-Chloro-N-(2-(4-morpholinyl)ethyl)benzamide', '4-chloro-N-[2-(4-morpholinyl)ethyl]benzamide', '4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide', 'C13H17ClN2O2', '4-chloro-N-(2-morpholin-4-ylethyl)benzamide', 'Moclobemide (Ro 111163)', 'Ro 11-1163/000', 'Ro111163', 'BENZAMIDE, 4-CHLORO-N-(2-(4-MORPHOLINYL)ETHYL)-', 'Benzamide, 4-chloro-N-[2-(4-morpholinyl)ethyl]-', 'PJ0Y7AZB63', 'CHEMBL86304', 'MLS000070549', 'DTXSID9040554', 'CHEBI:83531', 'MFCD00865388', 'NCGC00027930-02', 'NCGC00027930-04', 'SMR000012114', 'Ro-111163000', 'Ro-11-1163/000', 'DTXCID7020554', 'Moclobemide [USAN:BAN:INN]', 'Moclobemide [USAN:INN:BAN]', 'Auromid', 'Aurorix (TN)', 'CAS-71320-77-9', 'Ro-11-1163', 'HSDB 7180', 'SR-01000357772', 'CBMicro_048319', 'Moclobemide (USAN/INN)', 'UNII-PJ0Y7AZB63', 'BRN 0530974', 'Moclobemide- Bio-X', 'Moclamine (Salt/Mix)', 'Opera_ID_225', 'MOCLOBEMIDE [MI]', 'MOCLOBEMIDE [INN]', 'MOCLOBEMIDE [HSDB]', 'MOCLOBEMIDE [USAN]', 'MOCLOBEMIDE [MART.]', 'Oprea1_256739', 'Oprea1_270122', 'SCHEMBL49708', 'MOCLOBEMIDE [WHO-DD]', 'MLS000759438', 'MLS001240195', 'MLS001424077', 'GTPL7428', 'BENZAMIDE,4-CHLORO-N-[2-(4-MORPHOLINYL)ETHYL]-', 'BDBM15613', 'HMS2051A16', 'HMS2096G07', 'HMS2232B20', 'HMS3262F09', 'HMS3371A01', 'HMS3393A16', 'HMS3657K05', 'HMS3713G07', 'HMS3885A15', 'AMY32534', 'BCP15783', 'HY-B0534', 'Moclobemide 1.0 mg/ml in Methanol', 'Tox21_110971', 'Tox21_113614', 'Tox21_500824', 'HB1791', 's3212', 'AKOS003270184', 'Moclobemide, >=98% (HPLC), solid', 'Tox21_110971_1', 'CCG-100879', 'DB01171', 'LP00824', 'NC00129', 'SDCCGSBI-0048213.P003', 'NCGC00027930-03', 'NCGC00027930-05', 'NCGC00027930-07', 'NCGC00027930-16', 'NCGC00261509-01', 'AC-12467', 'AC-35244', 'BM164599', 'p-chloro-N-(2-morpholinoethyl)-benzamide', 'BIM-0048213.P001', 'FT-0618228', 'M2733', 'NS00009131', 'SW197509-3', 'D02561', 'EN300-761488', '4-Chloro-N-[2-(4-morpholinyl)ethyl] benzamide', 'AB00400932_12', 'A837152', 'Q421934', '4-chloro-N-(2-morpholinoethyl)benzamide;Moclobemide', 'SR-01000357772-1', 'SR-01000357772-4', 'Z32409934', 'Ro11-1163; Ro 11-1163; Ro111163; Ro-111163; Ro 111163', '108375-13-9', 'moclobemide', 'Moclobemide', '71320-77-9']	268.097855	1.3472900000000003	positive	mcedrug	pluskal_fda_drugs_5005_H18_id
BRZANEXCSZCZCI-UHFFFAOYSA-N	BRZANEXCSZCZCI	Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C	Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C	nifenazone	['nifenazone', '2139-47-1', 'Niapyrin', 'Nicophezon', 'Nicazane', 'Nicodone', 'Nifenazon', 'N-Antipyrinylnicotinamide', 'Nicofesone', 'Nicophesone', 'Nicotazone', 'Nikofezon', 'Phenicazone', 'Thylin', 'Nicopyron', 'Nicoreumal', 'Nicoron', 'Nicozone', 'Nikodon', 'Anicotinoylantipyrine', '1,5-Dimethyl-4-nicotinamido-2-phenyl-3-pyrazolone', 'Nicotinoylaminoantipyrine', '4-(Nicotinamido)antipyrine', 'Nicotinamide, N-antipyrinyl-', '4-(Nicotinoylamino)antipyrine', 'Nicotinic acid 4-antipyrilamide', 'NSC-758411', 'Nicotinamide, N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-', 'Nicotinic acid, amidophenyldimethylpyrazolone', 'DTXSID7045366', '4-Nicotinoylamido-1-phenyl-2,3-dimethyl-5-pyrazolone', '8780F0K71U', 'Nicotinsaeureamidophenyldimethylpyrazolons', 'NCGC00016605-01', 'CAS-2139-47-1', 'N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)nicotinamide', 'N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-pyridinecarboxamide', 'DTXCID5025366', 'Niprazine', 'Nifenazone [INN:BAN]', 'SR-01000632824', 'Nifenazonum [INN-Latin]', 'Nifenazona [INN-Spanish]', 'Nifenazona', 'Nifenazonum', 'Dolongan', 'Reupiron', 'Nicotinoylantipyrine', 'Prestwick_582', 'EINECS 218-387-1', 'BRN 0307504', 'Spectrum_001575', 'NIFENAZONE [MI]', 'Nifenazone (JAN/INN)', 'NIFENAZONE [INN]', 'NIFENAZONE [JAN]', 'N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyridine-3-carboxamide', 'Prestwick0_000225', 'Prestwick1_000225', 'Prestwick2_000225', 'Prestwick3_000225', 'Spectrum2_000860', 'Spectrum3_001575', 'Spectrum4_000848', 'Spectrum5_000972', 'N-Nicotinoylaminoantipyrine', 'NIFENAZONE [MART.]', 'NIFENAZONE [WHO-DD]', 'Nicotinsaeureamidophenyldimethylpyrazolons [German]', 'Oprea1_385416', 'SCHEMBL25945', 'BSPBio_000269', 'BSPBio_003110', 'KBioGR_001455', 'KBioSS_002055', 'MLS000768954', 'DivK1c_000546', 'SPECTRUM1503230', 'SPBio_000879', 'SPBio_002190', 'Nifenazone, analytical standard', 'BPBio1_000297', '2,3-dimethyl-4-nicotinamido-1-phenyl-3-pyrazolin-5-on', 'CHEMBL1413176', 'UNII-8780F0K71U', 'CHEBI:31910', 'HMS501L08', 'KBio1_000546', 'KBio2_002055', 'KBio2_004623', 'KBio2_007191', 'KBio3_002610', 'BRZANEXCSZCZCI-UHFFFAOYSA-N', 'NINDS_000546', 'HMS1568N11', 'HMS1922K15', 'HMS2095N11', 'HMS2796P15', 'HMS3712N11', 'Pharmakon1600-01503230', 'CAA13947', 'N-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)nicotinamid', 'Tox21_110519', 'CCG-40077', 'NSC758411', 'AKOS001038391', 'Tox21_110519_1', 'DB13407', 'NSC 758411', 'IDI1_000546', 'N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide', 'NCGC00016605-02', 'NCGC00016605-03', 'NCGC00016605-04', 'NCGC00016605-05', 'NCGC00016605-08', 'NCGC00095026-01', 'NCGC00095026-02', 'NCGC00178289-01', 'NCGC00178289-02', 'HY-17475', 'MS-24466', 'SMR000433688', 'SBI-0051796.P002', 'CS-0009213', 'NS00010564', 'SW196756-3', 'D01437', 'AB00052331_09', 'AB00052331_10', 'EN300-7494160', '5-25-14-00153 (Beilstein Handbook Reference)', 'Q646567', 'J-014028', 'SR-01000632824-1', 'SR-01000632824-3', 'SR-01000632824-4', 'BRD-K47407372-001-05-6', 'BRD-K47407372-001-09-8', 'BRD-K47407372-001-15-5', 'Z27661938', 'N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-nicotinamide', '3-Pyridinecarboxamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-', 'N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)nicotinamide #', 'nifenazone', 'Nifenazone', '2139-47-1']	308.127326	2.35157	positive	mcedrug	pluskal_fda_drugs_5005_H18_id
CNIIGCLFLJGOGP-UHFFFAOYSA-N	CNIIGCLFLJGOGP	c1ccc2c(CC3=NCCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	naphazoline	"['naphazoline', '835-31-4', '2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole', 'Naphthizine', 'Antan', 'Clearine', 'Nafazolin', 'Naphazolinum', 'Nafazolina', 'Nafazoline', 'Ciba 2020/R', '2-(1-Naphthylmethyl)-2-imidazoline', 'Naphazolinum [Latin]', '1H-Imidazole, 4,5-dihydro-2-(1-naphthalenylmethyl)-', 'alpha-Naphthylmethyl imidazoline', 'Naphazolinum [INN-Latin]', '2-(alpha-Naphthylmethyl)-imidazoline', ""2-(Naphthyl-(1')-methyl)imidazolin"", '2-Imidazoline, 2-(1-naphthylmethyl)-', 'NAFAZAIR', '4,5-Dihydro-2-(1-naphthylmethyl)imidazole', 'EINECS 212-641-5', 'UNII-H231GF11BV', 'Naphazoline (INN)', 'BRN 0151864', 'H231GF11BV', 'DTXSID3048449', 'DTXCID90198485', '5-23-08-00293 (Beilstein Handbook Reference)', 'Naphazolinum (Latin)', 'Nafazolina [DCIT]', 'NCGC00024349-03', 'Nafazoline [Spanish]', '2-(1-Naphthylmethyl)-4,5-dihydro-1H-imidazole', 'NAPHAZOLINE [INN]', 'Naphazolinum (INN-Latin)', 'Naphazoline [INN:BAN]', 'NAPHAZOLINE (MART.)', 'NAPHAZOLINE [MART.]', '2-[(naphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole', 'Rhinazine', 'CHEMBL1706', 'Nafazolin (TN)', 'CAS-835-31-4', 'Enamine_000333', '10061-11-7', ""2-(Naphthyl-(1')-methyl)imidazolin [German]"", 'CAS-550-99-2', 'Nadaplatin', 'Imidin', 'Privine (Salt/Mix)', 'Sanorin (Salt/Mix)', 'Spectrum_000975', 'NAPHAZOLINE [MI]', 'Prestwick0_000046', 'Prestwick1_000046', 'Prestwick2_000046', 'Prestwick3_000046', 'Spectrum2_001054', 'Spectrum3_000513', 'Spectrum4_000068', 'Spectrum5_001424', 'CHEMBL761', 'NAPHAZOLINE [VANDF]', 'SCHEMBL34532', 'BSPBio_000171', 'BSPBio_002065', 'KBioGR_000595', 'KBioSS_001455', 'NAPHAZOLINE [WHO-DD]', 'cid_11079', 'DivK1c_000456', 'SPBio_001008', 'SPBio_002092', 'BPBio1_000189', 'GTPL5509', 'CHEBI:93363', 'KBio1_000456', 'KBio2_001455', 'KBio2_004023', 'KBio2_006591', 'KBio3_001565', 'R01AA08', 'R01AB02', 'S01GA01', 'NINDS_000456', '.alpha.-Naphthylmethyl imidazoline', 'HMS1394P03', 'HMS2090D15', 'Tox21_113058', 'Tox21_113645', 'BDBM50001922', 'AKOS000295230', 'CCG-250339', 'DB06711', '2-(.alpha.-Naphthylmethyl)-imidazoline', '2-(1-Naphthalenylmethyl)-2-imidazoline', 'IDI1_000456', 'NCGC00016506-01', 'NCGC00016506-02', 'NCGC00016506-03', 'NCGC00016506-04', 'NCGC00016506-05', 'VS-03410', 'SBI-0051454.P003', 'HY-111326', 'CS-0034952', 'NS00003424', 'EN300-16752', 'D08253', 'AB00053505-11', 'AB00053505-12', 'AB00053505_13', 'AB00053505_14', 'A840596', 'L000878', 'Q415433', '2-(1-naphthalenylmethyl)-4,5-dihydro-1H-imidazole', '2-(1-Naphthylmethyl)-4,5-dihydro-1H-imidazole #', 'BRD-K77641333-003-05-7', 'BRD-K77641333-003-15-6', 'BRD-K77641333-003-25-5', 'Z56762888', '2-(1-naphthylmethyl)-4,5-dihydro-1H-imidazole;Naphazoline', '2-Naphthalen-1-ylmethyl-4,5-dihydro-1H-imidazole; hydrochloride', 'Naphazoline (hydrochloride)', '550-99-2', 'naphazoline', 'Naphazoline (hydrochloride)', '550-99-2']"	210.115698	1.90087	positive	mcedrug	pluskal_fda_drugs_5005_H18_id
VQPFSIRUEPQQPP-MXBOTTGLSA-N	VQPFSIRUEPQQPP	CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	Anamorelin	"['Anamorelin', '249921-19-5', 'Anamorelin [INN]', 'RC 1291', 'DD5RBA1NKF', 'RC-1291', 'UNII-DD5RBA1NKF', 'ONO-7643', '3-piperidinecarboxylic acid, 1-[(2R)-2-[(2-amino-2-methyl-1-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]-3-(phenylmethyl)-, 1,2,2-trimethylhydrazide, (3R)-', 'ST-1291', '2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide', '3-Piperidinecarboxylic acid, 1-(2-methylalanyl-D-tryptophyl)-3-(phenylmethyl)-, trimethylhydrazide, (3R)-', 'RC-1291;ONO-7643', 'ANAMORELIN [MI]', 'ONO-7643;Anamorelin', 'ANAMORELIN [WHO-DD]', 'SCHEMBL935751', 'CHEMBL2110579', 'DTXSID20179702', 'EX-A154', 'BCP06108', 'MFCD11973671', 'ONO-7643RC-1291', 's4980', 'AKOS030526752', 'CCG-269985', 'DB06645', 'NCGC00378854-01', 'AC-33703', 'AS-75284', 'HY-14734', 'NS00072505', 'Q20707542', ""(3R)-1-((2R)-2-((2-AMINO-2-METHYLPROPANOYL)AMINO)-3-(INDOL-3-YL)PROPANOYL)-3-BENZYL-N,N',N'-TRIMETHYLPIPERIDINE-3-CARBOHYDRAZIDE"", ""2-AMINO-N-[(2R)-1-[(3R)-3-BENZYL-3-(N,N',N'-TRIMETHYLHYDRAZINECARBONYL)PIPERIDIN-1-YL]-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YL]-2-METHYLPROPANAMIDE"", 'Anamorelin', 'Anamorelin', '249921-19-5']"	546.331839	2.181160000000001	both	mcedrug	pluskal_fda_drugs_5005_H18_id
GPRBEKHLDVQUJE-QSWIMTSFSA-N	GPRBEKHLDVQUJE	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	cefotaxime	['cefotaxime', 'Cephotaxime', '63527-52-6', 'Cefotaxima', 'Cefotaximum', 'Omnatax', 'Taxim', 'Cefotaxim Hikma', 'CHEBI:204928', 'UNII-N2GI8B1GK7', '60846-21-1', 'N2GI8B1GK7', 'Claforan', 'Cefotaximum [INN-Latin]', 'EINECS 264-299-1', 'Cefotaxima [INN-Spanish]', 'RU 24662', 'Cefotaxime acid', 'DTXSID6022761', 'Cefotaxime (INN)', '(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CEFOTAXIME [INN]', 'Cefotaximum (INN-Latin)', 'Cefotaxima (INN-Spanish)', 'Cefotaxim', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R,7R)-', '(6R,7R)-3-[(acetyloxy)methyl]-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-3-(ACETOXYMETHYL)-7-(2-(2-AMINOTHIAZOL-4-YL)-2-(METHOXYIMINO)ACETAMIDO)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-', 'Cefotaxime [INN:BAN]', 'Cephotaxim', 'Cefotaxima acid', 'E-cefotaxime', '4kot', '(E)-Cefotaxime', '(6R,7R)-3-(acetoxymethyl)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-Acetoxymethyl-7-(2-(2-amino-thiazol-4-yl)-2-((Z)-methoxyimino)-acetylamino)-8-oxo-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-', 'Cefotaxim Hikma (TN)', 'CEFOTAXIME [MI]', 'CEFOTAXIME [JAN]', 'Prestwick2_000139', 'Prestwick3_000139', 'CEFOTAXIME [VANDF]', 'Claforan (*Sodium salt*)', 'CEFOTAXIME [WHO-DD]', 'CHEMBL1730', 'Lopac0_000278', 'BSPBio_000218', 'BPBio1_000240', 'SCHEMBL3731931', 'HY-A0088A', 'J01DA10', 'DTXCID501476108', 'HMS2090M11', 'AC-217', 'BDBM50482777', 'MFCD00864971', 's4720', 'AKOS015951267', 'DB00493', 'SDCCGSBI-0050266.P002', '(6R,7R)-3-(Acetoxymethyl)-7-(()-2-(2-amino-4-thiazolyl)-2-methoxyiminoglyoxylamino)-8-oco-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-3-[(Acetyl-oxy)methyl]-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-(Acetyloxymethyl)-7-(((2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'AS-12690', 'clo[4.2.0]oct-2-ene-2-carboxylic acid', 'CS-0013515', 'C06885', 'D07647', 'A936301', 'EN300-21702510', 'BRD-K78364995-236-03-5', 'Q27262497', '(6R,7R)-3-(Acetoxymethyl)-7-((2-(2-amino-4-thiazolyl)-2-methoxyiminoglyoxylamino)-8-oco-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy', '(6r,7r)-3-(Acetyloxymethyl)-7-[[(2z)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-Methoxyimino-Ethanoyl]amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]oct-2-Ene-2-Carboxylic Acid', '(6R,7R)-3-[(acetyloxy)methyl]-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-(acetoxymethyl)-7beta-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3,4-didehydrocepham-4-carboxylic acid', 'cefotaxime', 'Cefotaxime', '63527-52-6']	455.05694	-1.057819999999998	both	mcedrug	pluskal_fda_drugs_5005_H18_id
KXGCNMMJRFDFNR-WDRJZQOASA-N	KXGCNMMJRFDFNR	CC1NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C2CSSCC(N)C(=O)NC3CSSCC(NC1=O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)CSSCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC3=O)C(=O)N2	C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2	Linaclotide	['Linaclotide', 'Linzess', '851199-59-2', 'Constella', 'UNII-N0TXR0XR5X', 'HSDB 8224', 'Linaclotide [USAN:INN]', 'N0TXR0XR5X', 'ASP 0456', 'CHEBI:68551', 'ASP0456', 'ASP-0456', 'DTXSID90234256', 'L-Tyrosine, L-cysteinyl-L-cysteinyl-L-alpha-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-, cyclic (1->6),(2->10),(5->13)-tris(disulfide)', 'Cys Cys Glu Tyr Cys Cys Asn Pro Ala Cys Thr Gly Cys Tyr (disulfide bridge: 1-6; 2-10; 5-13)', 'L-cysteinyl-L-cysteinyl-L-alpha-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-L-tyrosine cyclic (1->6),(2->10),(5->13)-tris(disulfide)', 'linaclotidum', 'Linaclotida', 'Constella (TN)', 'Linzess (TN)', 'Linzess Ammonium Salt', 'Linaclotide (JAN/USAN)', 'GTPL5017', 'CHEMBL3301675', 'SCHEMBL13114620', 'A06AX04', 'DTXCID90156747', 'GLXC-13151', 'EX-A6257', 'DB08890', 'NCGC00389841-01', 'D09355', 'Q3832559', '(9-L-TYROSINE)HEAT-STABLE ENTEROTOXIN (ESCHERICHIA COLI)-(6-19)-PEPTIDE', 'L-Tyrosine, L-cysteinyl-L-cysteinyl-L-alpha-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-, cyclic (1->6), (2->10), (5->13)-tris(disulfide)', 'Linaclotide', 'Linaclotide', '851199-59-2']	1525.389921	-6.973440000000024	both	mcedrug	pluskal_fda_drugs_5005_H18_id
HYAFETHFCAUJAY-UHFFFAOYSA-N	HYAFETHFCAUJAY	CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	Pioglitazone	['Pioglitazone', '111025-46-8', 'Actos', 'Glustin', 'Zactos', '105355-27-9', 'Pioglitazona', 'Pioglitazonum', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione', 'Pioglitazonum [INN-Latin]', 'Pioglitazona [INN-Spanish]', 'Piozone', 'Pioglu', 'U 72107', 'AD-4833', '5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'Pioglitazone (Actos)', 'CHEBI:8228', 'HSDB 7322', 'UNII-X4OV71U42S', '5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-thiazolidinedione', 'pioglitazone (INN)', 'X4OV71U42S', 'U-72107', 'Actos (TN)', '105390-47-4', '5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione', '2,4-thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-', 'DTXSID3037129', '5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]thiazolidine-2,4-dione', '5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione', 'MFCD00865504', '5-(4-(2-(5-ethyl-2-pyridyl)ethoxy)benzyl)-2,4-thiazolidinedione', 'PIOGLITAZONE [INN]', '5-((4-(2-(5-Ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', 'PIOGLITAZONE (IARC)', 'PIOGLITAZONE [IARC]', 'Pioglitazonum (INN-Latin)', 'Pioglitazona (INN-Spanish)', 'Pioglitazone [BAN:INN]', 'Pioglitazone [INN:BAN]', '5-(4-(2-(5-ETHYL-2-PYRIDYL)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE', '(+/-)-5-(P-(2-(5-ETHYL-2-PYRIDYL)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE', '2,4-Thiazolidinedione, 5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-', '2,4-THIAZOLIDINEDIONE, 5-((4-(2-(5-ETHYL-2-PYRIDINYL)ETHOXY)PHENYL)METHYL)-, (+/-)-', 'C19H20N2O3S', 'SR-01000763737', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-, (+/-)-', '[( inverted exclamation markA)-5-[[4-[2-(5-ethyl-2-pyridinyl) ethoxy] phenyl] methyl]-2,4-] thiazolidinedione monohydrochlorid', 'Pioglitazone-[d4]', 'Pioglitazone- Bio-X', '5-{4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl}-2,4-thiazolidinedione', 'HS-0047', 'Pioglitazonum (Latin)', 'Spectrum_001623', 'Spectrum2_001679', 'Spectrum3_001002', 'Spectrum4_001130', 'Spectrum5_001480', 'Spectrum5_002067', 'PIOGLITAZONE [MI]', 'PIOGLITAZONE [HSDB]', 'SCHEMBL4121', 'PIOGLITAZONE [VANDF]', 'BSPBio_002723', 'KBioGR_001619', 'KBioSS_002103', 'MLS006011848', 'PIOGLITAZONE [WHO-DD]', 'SPBio_001897', 'GTPL2694', 'PIOGLITAZONE [EMA EPAR]', 'DTXCID1017129', 'KBio2_002103', 'KBio2_004671', 'KBio2_007239', 'KBio3_001943', 'A10BG03', 'HYAFETHFCAUJAY-UHFFFAOYSA-N', 'HMS2089H14', 'HMS3651D09', 'HMS3712E16', 'HMS3884L10', 'Pharmakon1600-01504401', 'BCP26474', 'BDBM50103521', 'HB4139', 'NSC758876', 's2590', '(+/-)-5-[p-[2-(ethyl-2-pyridyl)ethoxy]benzyl]-2,4-thiazolidinedione', 'AKOS015894953', 'AKOS022109420', 'AC-1021', 'CCG-220107', 'CS-1700', 'DB01132', 'SB17323', '(+/-)-5-[[4-[2-(5-Ethyl-2-pyridinyl)-ethoxy]phenyl]methyl]-2,4-thiazolidinedione', '2,4-Thiazolidinedione, 5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-, (+-)-', 'NCGC00163128-01', 'NCGC00163128-02', 'NCGC00163128-03', 'NCGC00163128-04', 'NCGC00163128-05', 'NCGC00163128-06', 'NCGC00163128-07', 'BP164273', 'HY-13956', 'SMR002204015', 'SY017473', 'SBI-0206791.P001', 'NS00000599', 'SW197561-3', 'C07675', 'D08378', 'EN300-117258', 'AB00698454-10', 'AB00698454_11', 'AB00698454_12', 'AB00698454_13', 'A802277', 'Q417765', 'J-002506', 'J-516181', 'SR-01000763737-5', 'BRD-A48430263-003-02-4', 'BRD-A48430263-003-06-5', 'Z1501480426', '5-[4-[2-(5-ethyl-2-pyridyl) ethoxy]benzyl]-2,4-thiazolidinedione', '5-[4-[2-(5-ethyl-2-pyridyl)eth-oxy]benzyl]-2,4-thiazolidinedione', '5-{4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl}-2,4thiazolidinedione', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)-thiazolidine-2,4-dione', '5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl-2,4-thiazolidinedione', '5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy] phenyl]methyl]-2,4-thiazolidinedione', '(+/-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', '(5S)-5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione;Pioglitazone', '(RS)-5-(4-(2-(5-ETHYLPYRIDIN-2-YL)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE', '2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]- (9CI)', '5-[[4-[2-[(5-ethyl-2-pyridyl)]ethoxy]phenyl]methyl]thiazolidine- 2,4-dione', '[()-5-[[4-[2-(5-ethyl-2-pyridinyl) ethoxy] phenyl] methyl]-2,4-] thiazolidinedione monohydrochlorid', '198077-89-3', 'Pioglitazone', 'Pioglitazone', '111025-46-8']	356.119463	2.5330600000000008	both	mcedrug	pluskal_fda_drugs_5005_H18_id
RGLYKWWBQGJZGM-ISLYRVAYSA-N	RGLYKWWBQGJZGM	CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1	diethylstilbestrol	"['diethylstilbestrol', '56-53-1', 'Stilbestrol', 'Stilboestrol', 'Distilbene', 'Agostilben', 'Estrobene', 'Estromenin', 'Stilbetin', 'Stilboestroform', 'Antigestil', 'Palestrol', 'Synestrin', 'Vagestrol', 'Fonatol', 'Menostilbeen', 'Oestrogenine', 'Oestromensyl', 'Oestromienin', 'Stilbestrone', 'Synthoestrin', 'Comestrol', 'Cyren A', 'Domestrol', 'Dyestrol', 'Estrosyn', 'Grafestrol', 'Iscovesco', 'Microest', 'Milestrol', 'Oestromenin', 'Pabestrol', 'Sexocretin', 'Stilboefral', 'Stilbofolin', 'Synthofolin', 'Syntofolin', 'Diastyl', 'Makarol', 'Micrest', 'Serral', 'Stilkap', 'Bufon', 'Cyren', 'Desma', 'Sibol', 'OeKolp', ""Dawe's destrol"", 'Hi-Bestrol', 'Di-Estryl', 'Dietilestilbestrol', 'Neo-Oestranol I', 'Rumestrol 1', 'Rumestrol 2', 'Stil-Rol', 'Acnestrol', 'Climaterine', 'Dibestrol', 'Dicorvin', 'Gynopharm', 'Idroestril', 'Oestromensil', 'Oestromon', 'Protectona', 'Sedestran', 'Sintestrol', 'Stibilium', 'Tylosterone', 'Comestrol estrobene', 'Stilbol', 'Diethylstilboesterol', 'Oestrol vetag', 'trans-Diethylstilbestrol', 'DiBestrol 2 Premix', 'Bio-des', 'Estilbin MCO', '(E)-Diethylstilbestrol', 'STIL', 'DES', 'Diethylstilbesterol', 'neo-Oestranol 1', 'Tampovagan stilboestrol', ""Dibestrol '2' premix"", 'trans-Diethylstilbesterol', 'Synthestrin', '(E)-3,4-Bis(4-hydroxyphenyl)-3-hexene', 'trans-Diethylstilboesterol', 'DES (synthetic estrogen)', ""(E)-4,4'-(hex-3-ene-3,4-diyl)diphenol"", 'Stilbestrol, diethyl-', 'New-Estranol 1', 'Diethylstilbestrolum', 'Percutatrine oestrogenique iscovesco', ""4,4'-Dihydroxydiethylstilbene"", 'Rcra waste number U089', '6898-97-1', 'NSC-3070', 'diethylstilbestrol (DES)', '4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol', ""Phenol, 4,4'-[(1E)-1,2-diethyl-1,2-ethenediyl]bis-"", ""4,4'-(3E)-hex-3-ene-3,4-diyldiphenol"", 'Stilbestro', ""(E)-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol"", ""Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-"", ""trans-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol"", ""4,4'-Dihydroxy-alpha,beta-diethylstilbene"", ""alpha,alpha'-Diethyl-(E)-4,4'-stilbenediol"", 'trans-Diethyl Stilbestrol', 'CHEMBL411', ""4,4'-(Hex-3-ene-3,4-diyl)diphenol"", '731DCA35BT', ""Phenol 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-"", 'Tampovagan', 'Destrol', 'DTXSID3020465', 'CHEBI:41922', 'Estril', 'cis-Des', "".alpha.,.alpha.'-Diethylstilbenediol"", '4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol', 'Diethyl stilbestrol', 'E-Diethylstilbestrol', 'strobene', 'Diaethylstilboestrolum', 'NCGC00090749-04', 'Estrogenine', 'Stilbestroform', 'cis-Diethylstilbesterol', '3,4-Bis(p-hydroxyphenyl)-3-hexene', 'Dietilstilbestrolo', "".alpha.,.alpha.'-Diethyl-(E)-4,4'-stilbenediol"", 'Dietilstilbestrolo [DCIT]', 'DTXCID10465', 'Dietilestilbestrol [Spanish]', ""4,4'-Stilbenediol, .alpha.,.alpha.'-diethyl-, (E)-"", 'DTXCID1020770', ""Phenol, 4,4'-((1E)-1,2-diethyl-1,2-ethenediyl)bis-"", ""alpha,alpha'-Diethylstilbenediol"", 'Diethylstilbestrolum [INN-Latin]', 'Dietilestilbestrol [INN-Spanish]', 'MFCD00002373', 'Stilbestrol (TN)', 'MG 137', 'SMR000058263', 'CCRIS 240', 'CAS-6898-97-1', '(Z,E)-Diethylstilbestrol', ""Estilbin ''MCO''"", 'HSDB 3060', 'SR-01000745070', 'EINECS 200-278-5', 'RCRA waste no. U089', 'DTXSID3040770', 'BRN 2056095', 'UNII-731DCA35BT', 'Bertrol', 'Diethylstilbestrol (USP/INN)', 'TRANS-DIETHYSTILBESTEROL', ""cis-alpha,alpha'-Diethyl-4,4'-stilbenediol"", ""4,4'-(3-HEXENE-3,4-DIYL)DIPHENOL"", '3erd', 'CAS-56-53-1', 'Diethylstilbestrol [USP:INN:BAN]', ""4,4'-Stilbenediol, alpha,alpha'-diethyl-, (E)-"", 'Prestwick_1070', ""(Z)-4,4'-(1,2-Diethyl-1,2-ethylenediyl)bisphenol"", ""Phenol, 4,4'-(1,2-diethyl-1,2-ethylenediyl)bis-, (Z)-"", 'Diethylstilbestrol [Nonsteroidal oestrogens]', 'Prestwick2_000756', 'Prestwick3_000756', 'Spectrum5_000799', ""4, 2,2'-diethyl-"", 'SCHEMBL9223', 'BSPBio_000772', 'BSPBio_002201', ""4,4'-Stilbenediol, alpha,alpha'-diethyl-, (Z)-"", 'MLS000028447', 'MLS002174252', 'MLS002222298', 'BIDD:ER0159', 'SPECTRUM1500244', 'DIETHYLSTILBESTROL [MI]', 'BPBio1_000850', 'GTPL2801', ""trans-.alpha.,4'-stilbenediol"", '4, .alpha.,.alpha.-diethyl-', 'DIETHYLSTILBESTROL [INN]', '4-[(E)-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol', 'REGID_for_CID_448537', 'BDBM20625', 'CHEBI:92795', 'DIETHYLSTILBESTROL [HSDB]', 'DIETHYLSTILBESTROL [IARC]', 'HMS501J21', 'RGLYKWWBQGJZGM-ISLYRVAYSA-', ""4, .alpha.,.alpha.'-diethyl-"", 'DIETHYLSTILBESTROL [VANDF]', 'NSC3070', 'WLN: QR DY2&UY2&R DQ', ""3,4'-Dihydroxyphenyl)hex-3-ene"", 'DIETHYLSTILBESTROL [MART.]', 'HMS1570G14', 'HMS1920G08', 'HMS2090C14', 'HMS2091M18', 'HMS2097G14', 'HMS2232N11', 'HMS3650A09', 'HMS3714G14', 'Pharmakon1600-01500244', '3-Hexene,4-bis(p-hydroxyphenyl)-', 'DIETHYLSTILBESTROL [USP-RS]', 'DIETHYLSTILBESTROL [WHO-DD]', 'NSC 3070', 'Tox21_111005', 'Tox21_202407', 'Tox21_300526', 'CCG-38961', 'Diethylstilbestrol, >=99% (HPLC)', 'NSC756736', 's1859', 'AKOS005111142', 'DIETHYLSTILBESTROL (diethylstilbestr', 'Tox21_111005_1', '4,2-Diethyl-1,2-ethenediyl)bisphenol', 'DB00255', 'NSC-756736', 'DIETHYLSTILBESTROL [ORANGE BOOK]', 'IDI1_000519', 'DIETHYLSTILBESTROL [EP MONOGRAPH]', 'NCGC00090749-01', 'NCGC00090749-02', 'NCGC00090749-03', 'NCGC00090749-05', 'NCGC00090749-06', 'NCGC00090749-07', 'NCGC00090749-08', 'NCGC00090749-09', 'NCGC00090749-12', 'NCGC00090749-15', 'NCGC00254539-01', 'NCGC00259956-01', ""4, .alpha.,.alpha.'-diethyl-, (E)-"", 'AS-13377', 'DIETHYLSTILBESTROL [USP MONOGRAPH]', 'HY-14598', 'LS-14649', 'BOVINE MUSCLE (diethylstilbestrol blank)', 'SBI-0051346.P003', '3,4-Bis(p-hydroxyphenyl)-3-hexene, trans', 'CS-0369240', 'D0526', 'NS00010902', 'SW197137-4', "".alpha.,.alpha.'-Diethyl-4,4'-stilbenediol"", '3,4-(Di-4-hydroxyphenyl)hex-3-ene, (E)-', '3-Hexene,3,4-bis(p-hydroxyphenyl)-, (E)-', ""4,4'-Dihydroxy-.alpha.,.beta.-diethylstilbene"", 'C07620', 'D00577', 'D81873', 'EN300-120642', 'EN300-1268179', 'A831077', 'Q423989', 'SR-01000745070-3', 'SR-01000745070-4', 'SR-01000745070-5', 'SR-01000745070-9', ""trans-.alpha.,.alpha.'-Diethyl-4,4'-stilbenediol"", ""trans-.alpha.,.alpha.'-diethyl-4-4'-stilbenediol"", ""4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol, trans"", ""4,4'-Stilbenediol, .alpha.,.alpha.-diethyl-, (E)-"", ""4,4'[(1E)-1,2-diethyl-1,2-ethenediyl]bis-phenol"", 'BRD-K17084514-001-01-7', 'BRD-K45330754-001-09-2', 'Diethylstilbestrol, VETRANAL(TM), analytical standard', ""Phenol,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-"", 'Z2568587997', 'Diethylstilbestrol, European Pharmacopoeia (EP) Reference Standard', 'Diethylstilbestrol, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+', 'diethylstilbestrol', 'Diethylstilbestrol', '56-53-1']"	268.14633	3.794360000000003	missing	mcedrug	pluskal_fda_drugs_5005_H19_id
HYAFETHFCAUJAY-UHFFFAOYSA-N	HYAFETHFCAUJAY	CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	Pioglitazone	['Pioglitazone', '111025-46-8', 'Actos', 'Glustin', 'Zactos', '105355-27-9', 'Pioglitazona', 'Pioglitazonum', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione', 'Pioglitazonum [INN-Latin]', 'Pioglitazona [INN-Spanish]', 'Piozone', 'Pioglu', 'U 72107', 'AD-4833', 'Pioglitazone (Actos)', '5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'CHEBI:8228', 'HSDB 7322', 'UNII-X4OV71U42S', '5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-thiazolidinedione', 'pioglitazone (INN)', 'X4OV71U42S', 'U-72107', 'Actos (TN)', '105390-47-4', '5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione', '2,4-thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-', 'DTXSID3037129', '5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]thiazolidine-2,4-dione', '5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione', 'MFCD00865504', '5-(4-(2-(5-ethyl-2-pyridyl)ethoxy)benzyl)-2,4-thiazolidinedione', 'PIOGLITAZONE [INN]', '5-((4-(2-(5-Ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', 'PIOGLITAZONE (IARC)', 'PIOGLITAZONE [IARC]', 'Pioglitazonum (INN-Latin)', 'Pioglitazona (INN-Spanish)', 'Pioglitazone [BAN:INN]', 'Pioglitazone [INN:BAN]', '5-(4-(2-(5-ETHYL-2-PYRIDYL)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE', '(+/-)-5-(P-(2-(5-ETHYL-2-PYRIDYL)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE', '2,4-Thiazolidinedione, 5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-', '2,4-THIAZOLIDINEDIONE, 5-((4-(2-(5-ETHYL-2-PYRIDINYL)ETHOXY)PHENYL)METHYL)-, (+/-)-', 'C19H20N2O3S', 'SR-01000763737', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-, (+/-)-', '[( inverted exclamation markA)-5-[[4-[2-(5-ethyl-2-pyridinyl) ethoxy] phenyl] methyl]-2,4-] thiazolidinedione monohydrochlorid', 'Pioglitazone-[d4]', 'Pioglitazone- Bio-X', '5-{4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl}-2,4-thiazolidinedione', 'HS-0047', 'Pioglitazonum (Latin)', 'Spectrum_001623', 'Spectrum2_001679', 'Spectrum3_001002', 'Spectrum4_001130', 'Spectrum5_001480', 'Spectrum5_002067', 'PIOGLITAZONE [MI]', 'PIOGLITAZONE [HSDB]', 'SCHEMBL4121', 'PIOGLITAZONE [VANDF]', 'BSPBio_002723', 'KBioGR_001619', 'KBioSS_002103', 'MLS006011848', 'PIOGLITAZONE [WHO-DD]', 'SPBio_001897', 'GTPL2694', 'PIOGLITAZONE [EMA EPAR]', 'DTXCID1017129', 'KBio2_002103', 'KBio2_004671', 'KBio2_007239', 'KBio3_001943', 'A10BG03', 'HYAFETHFCAUJAY-UHFFFAOYSA-N', 'HMS2089H14', 'HMS3651D09', 'HMS3712E16', 'HMS3884L10', 'Pharmakon1600-01504401', 'BCP26474', 'BDBM50103521', 'HB4139', 'NSC758876', 's2590', '(+/-)-5-[p-[2-(ethyl-2-pyridyl)ethoxy]benzyl]-2,4-thiazolidinedione', 'AKOS015894953', 'AKOS022109420', 'AC-1021', 'CCG-220107', 'CS-1700', 'DB01132', 'SB17323', '(+/-)-5-[[4-[2-(5-Ethyl-2-pyridinyl)-ethoxy]phenyl]methyl]-2,4-thiazolidinedione', '2,4-Thiazolidinedione, 5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-, (+-)-', 'NCGC00163128-01', 'NCGC00163128-02', 'NCGC00163128-03', 'NCGC00163128-04', 'NCGC00163128-05', 'NCGC00163128-06', 'NCGC00163128-07', 'BP164273', 'HY-13956', 'SMR002204015', 'SY017473', 'SBI-0206791.P001', 'FT-0601906', 'FT-0645030', 'NS00000599', 'SW197561-3', 'C07675', 'D08378', 'EN300-117258', 'AB00698454-10', 'AB00698454_11', 'AB00698454_12', 'AB00698454_13', 'A802277', 'Q417765', 'J-002506', 'J-516181', 'SR-01000763737-5', 'BRD-A48430263-003-02-4', 'BRD-A48430263-003-06-5', 'Z1501480426', '5-[4-[2-(5-ethyl-2-pyridyl) ethoxy]benzyl]-2,4-thiazolidinedione', '5-[4-[2-(5-ethyl-2-pyridyl)eth-oxy]benzyl]-2,4-thiazolidinedione', '5-{4-[2-(5-ethyl-2-pyridyl)ethoxy]benzyl}-2,4thiazolidinedione', '5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)-thiazolidine-2,4-dione', '5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl-2,4-thiazolidinedione', '5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy] phenyl]methyl]-2,4-thiazolidinedione', '(+/-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', '(5S)-5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione;Pioglitazone', '(RS)-5-(4-(2-(5-ETHYLPYRIDIN-2-YL)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE', '2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]- (9CI)', '5-[[4-[2-[(5-ethyl-2-pyridyl)]ethoxy]phenyl]methyl]thiazolidine- 2,4-dione', '[()-5-[[4-[2-(5-ethyl-2-pyridinyl) ethoxy] phenyl] methyl]-2,4-] thiazolidinedione monohydrochlorid', '198077-89-3', 'Pioglitazone (hydrochloride)', '112529-15-4', 'Pioglitazone', 'Pioglitazone (hydrochloride)', '112529-15-4']	356.119463	2.5330600000000008	both	mcedrug	pluskal_fda_drugs_5005_H19_id
SYTNEMZCCLUTNX-NPMXOYFQSA-N	SYTNEMZCCLUTNX	CC(c1nc(-c2ccc(C#N)cc2)cs1)C(Cn1cncn1)(OCOP(=O)(O)O)c1c(F)cc(F)cc1	C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1c(F)cc(F)cc1	Fosravuconazole	['Fosravuconazole', '351227-64-0', 'Fosravuconazole [INN]', 'BMS-379224', 'Ravuconazole phosphoester', 'Ravuconazole methylphosphate', 'E1224 FREE ACID', 'Ravuconazole methyl phosphate', 'E-1224 FREE ACID', 'CHEBI:34549', 'L4Q6O5430L', 'BMS 379224', '(((2R,3R)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-yl)oxy)methyl dihydrogen phosphate', '[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate', 'Benzonitrile, 4-(2-((1R,2R)-2-(2,4-difluorophenyl)-1-methyl-2-((phosphonooxy)methoxy)-3-(1H-1,2,4-triazol-1-yl)propyl)-4-thiazolyl)-', 'Benzonitrile, 4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-1-methyl-2-[(phosphonooxy)methoxy]-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-', 'UNII-L4Q6O5430L', 'FOSRAVUCONAZOLE [MI]', 'CHEMBL333325', 'SCHEMBL1434200', 'FOSRAVUCONAZOLE [WHO-DD]', 'DTXSID70188627', 'EX-A8007', 'AKOS040741763', 'DB15204', 'HY-16779', 'CS-0012407', 'NS00133773', 'Q27116141', 'Fosravuconazole L-lysine ethanolate', 'QC4G8XS0H0', 'E-1224 L-lysine ethanolate', 'Fosravuconazole (L-lysine ethanolate)', '914361-45-8', 'Fosravuconazole L-lysine ethanolate [MI]', '((1R,2R)-2-(4-(4-Cyanophenyl)-2-thiazolyl)-1-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-ylmethyl)propoxy) methyl ester compound with lysine, ethanolate (1:1:1)', 'Fosravuconazole L-lysine ethanolate (JAN)', 'FOSRAVUCONAZOLE L-LYSINE ETHANOLATE [JAN]', 'UNII-QC4G8XS0H0', 'EX-A8007A', 'BMS-379224 L-lysine ethanolate', 'HY-16779B', 'AKOS040759550', 'CS-0145609', 'D10762', 'G17711', 'FOSRAVUCONAZOLE L-LYSINE ETHANOLATE [WHO-DD]', '(S)-2,6-Diaminohexanoic acid (((2R,3R)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-yl)oxy)methyl dihydrogen phosphate and ethanol  salt', 'Fosravuconazole', 'Fosravuconazole (L-lysine ethanolate)', '914361-45-8']	547.089083	3.789930000000002	both	mcedrug	pluskal_fda_drugs_5005_H19_id
GPRBEKHLDVQUJE-QSWIMTSFSA-N	GPRBEKHLDVQUJE	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	cefotaxime	['cefotaxime', 'Cephotaxime', '63527-52-6', 'Cefotaxima', 'Cefotaximum', 'Omnatax', 'Taxim', 'Cefotaxim Hikma', 'CHEBI:204928', 'UNII-N2GI8B1GK7', '60846-21-1', 'N2GI8B1GK7', 'Claforan', 'Cefotaximum [INN-Latin]', 'EINECS 264-299-1', 'Cefotaxima [INN-Spanish]', 'RU 24662', 'Cefotaxime acid', 'DTXSID6022761', 'Cefotaxime (INN)', '(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CEFOTAXIME [INN]', 'Cefotaximum (INN-Latin)', 'Cefotaxima (INN-Spanish)', 'Cefotaxim', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R,7R)-', '(6R,7R)-3-[(acetyloxy)methyl]-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-3-(ACETOXYMETHYL)-7-(2-(2-AMINOTHIAZOL-4-YL)-2-(METHOXYIMINO)ACETAMIDO)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-', 'Cefotaxime [INN:BAN]', 'Cephotaxim', 'Cefotaxima acid', 'E-cefotaxime', '4kot', '(E)-Cefotaxime', '(6R,7R)-3-(acetoxymethyl)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-Acetoxymethyl-7-(2-(2-amino-thiazol-4-yl)-2-((Z)-methoxyimino)-acetylamino)-8-oxo-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-', 'Cefotaxim Hikma (TN)', 'CEFOTAXIME [MI]', 'CEFOTAXIME [JAN]', 'Prestwick2_000139', 'Prestwick3_000139', 'CEFOTAXIME [VANDF]', 'Claforan (*Sodium salt*)', 'CEFOTAXIME [WHO-DD]', 'CHEMBL1730', 'Lopac0_000278', 'BSPBio_000218', 'BPBio1_000240', 'SCHEMBL3731931', 'HY-A0088A', 'J01DA10', 'DTXCID501476108', 'HMS2090M11', 'AC-217', 'BDBM50482777', 'MFCD00864971', 's4720', 'AKOS015951267', 'DB00493', 'SDCCGSBI-0050266.P002', '(6R,7R)-3-(Acetoxymethyl)-7-(()-2-(2-amino-4-thiazolyl)-2-methoxyiminoglyoxylamino)-8-oco-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-3-[(Acetyl-oxy)methyl]-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-(Acetyloxymethyl)-7-(((2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'AS-12690', 'clo[4.2.0]oct-2-ene-2-carboxylic acid', 'CS-0013515', 'C06885', 'D07647', 'A936301', 'EN300-21702510', 'BRD-K78364995-236-03-5', 'Q27262497', '(6R,7R)-3-(Acetoxymethyl)-7-((2-(2-amino-4-thiazolyl)-2-methoxyiminoglyoxylamino)-8-oco-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy', '(6r,7r)-3-(Acetyloxymethyl)-7-[[(2z)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-Methoxyimino-Ethanoyl]amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]oct-2-Ene-2-Carboxylic Acid', '(6R,7R)-3-[(acetyloxy)methyl]-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-(acetoxymethyl)-7beta-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3,4-didehydrocepham-4-carboxylic acid', 'CEFOTAXIME SODIUM', '64485-93-4', 'CEFOTAXIME SODIUM SALT', 'Sodium cefotaxime', 'Pretor', 'Tolycar', 'HR 756', 'Ralopar', 'Tolycor', 'Zariviz', 'Claforan sodium', '(+)-Cefotaxime sodium salt', 'RU 24756', 'Cefotaxime sodium salt (syn-isomer)', 'HR-756', 'Cefotaxime (sodium)', 'UNII-258J72S7TZ', 'CHEBI:3498', 'DTXSID4046991', '258J72S7TZ', 'EINECS 264-915-9', 'MFCD00079073', 'Ru-24756', 'NSC-756666', 'Sodium 7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)cephalosporanate', 'MLS000028559', 'DTXCID201476109', 'Cefotaxime and dextrose 2.4% in plastic container', 'Cefotaxime and dextrose 3.9% in plastic container', 'Cefotaxime sodium [USAN:USP:JAN]', 'CLAFORAN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Cefotax', 'Cefotaxim sodium salt', 'NSC 756666', 'Sodium (6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate 7(sup 2)-(Z)-(O-methyloxime), acetate (ester)', 'SMR000058812', 'CLAFORAN IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Cefotaxime (sodium salt)', 'CEFOTAXIME SODIUM (MART.)', 'CEFOTAXIME SODIUM [MART.]', 'CEFOTAXIME SODIUM (USP-RS)', 'CEFOTAXIME SODIUM [USP-RS]', 'Cefotaxime sodium (USAN:USP:JAN)', 'MLS002222330', 'CEFOTAXIME SODIUM (EP IMPURITY)', 'CEFOTAXIME SODIUM [EP IMPURITY]', 'CEFOTAXIME SODIUM (USP IMPURITY)', 'CEFOTAXIME SODIUM [USP IMPURITY]', 'CEFOTAXIME SODIUM (USP MONOGRAPH)', 'CEFOTAXIME SODIUM [USP MONOGRAPH]', 'Sodium, Cefotaxime', 'SMR001307269', 'Cefotaxim sodium', 'NCGC00017128-01', 'cefotaxime injection', 'Claforan (TN)', 'sodium (6R,7R)-3-(acetoxymethyl)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'sodium (6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium 3-(acetoxymethyl)-7beta-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3,4-didehydrocepham-4-carboxylate', 'sodium 3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate', 'Prestwick_823', 'CAS-64485-93-4', 'Opera_ID_1945', 'sodium (6R,7R)-3-[(acetyloxy)methyl]-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CHEMBL1010', 'SCHEMBL41092', 'MLS001077352', 'MLS001333684', 'Sym-methoxyimino Cephalosporin', 'CEFOTAXIME SODIUM [JAN]', 'Cefotaxime sodium (JP17/USP)', 'CEFOTAXIME SODIUM [USAN]', 'CEFOTAXIME SODIUM [VANDF]', 'HMS1568K20', 'HMS2095K20', 'HMS2233J21', 'HMS3260H18', 'HMS3712K20', 'CEFOTAXIME SODIUM [WHO-DD]', 'AMY40166', 'CEFOTAXIME SODIUM SALT [MI]', 'HY-A0088', 'Tox21_110791', 'Tox21_500278', '63527-52-6 (acid)', 's4517', 'AKOS015951272', 'CCG-220139', 'CCG-221582', 'CEFOTAXIME SODIUM [ORANGE BOOK]', 'CS-4297', 'KS-1416', 'NCGC00093734-01', 'NCGC00093734-02', 'NCGC00260963-01', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, monosodium salt, (6R-(6alpha,7beta(Z)))-', 'SMR000653480', 'C2224', 'EU-0100278', 'inverted exclamation markY99.5% pound HPLC)', 'C 7912', 'C08113', 'D00919', 'Cefadroxil, Antibiotic for Culture Media Use Only', 'EN300-25953723', 'Q-200807', 'Cefotaxime sodium salt, potency: 916-964 mug per mg', 'Cefotaxime sodium, European Pharmacopoeia (EP) Reference Standard', 'Cefotaxime sodium salt, plant cell culture tested, BioReagent, powder', 'Cefotaxime sodium, United States Pharmacopeia (USP) Reference Standard', 'Cefotaxime for peak identification, European Pharmacopoeia (EP) Reference Standard', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-((ACETYLOXY)METHYL)-7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-8-OXO-, MONOSODIUM SALT, (6R-(6.ALPHA.,7.BETA.(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(acetyloxy)methyl-7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo, monosodium salt, [6R-[6alpha,7 beta (Z)]]-', 'Monosodium  (6R,7R)-3-acetoxymethyl-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetylamino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'SODIUM (6R,7R)-3-(ACETOXYMETHYL)-7-((E)-2-(2-AMINOTHIAZOL-4-YL)-2-(METHOXYIMINO)ACETAMIDO)-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE', 'Sodium (6R,7R)-7-[2-(2-amino-4-thiazolyl)glyoxylamido]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 7[2]-(Z)-(O-methyloxime), acetate (ester)', 'Sodium (6R-(6alpha,7beta(Z)))-3-(acetoxymethyl)-7-((2-aminothiazol-4-yl)(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'cefotaxime', 'Cefotaxime (sodium)', '64485-93-4']	455.05694	-1.057819999999998	both	mcedrug	pluskal_fda_drugs_5005_H19_id
VYMDGNCVAMGZFE-UHFFFAOYSA-N	VYMDGNCVAMGZFE	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	phenylbutazone	"['phenylbutazone', '50-33-9', '4-Butyl-1,2-diphenylpyrazolidine-3,5-dione', 'Butapirazol', 'Butazolidin', 'Butadion', 'Diphenylbutazone', 'Butazolidine', 'Fenibutazona', 'Fenilbutazona', 'Fenylbutazon', 'Intrabutazone', 'Artrizin', 'Butacote', 'Butadiona', 'Diphebuzol', 'Ecobutazone', 'Fenibutol', 'Intrazone', 'Phebuzine', 'Azolid', 'Butoz', 'Buzon', 'Phenylbutazonum', 'Butapyrazole', 'Equipalazone', 'Flexazone', 'Bute', 'Alkabutazona', 'Butapirazole', 'Chembutazone', 'Mephabutazon', 'Mephabutazone', 'Praecirheumin', 'Scanbutazone', 'Alqoverin', 'Anpuzone', 'Anuspiramin', 'Arthrizon', 'Artrizone', 'Artropan', 'Azobutyl', 'Bunetzone', 'Butacompren', 'Butagesic', 'Butalgina', 'Butalidon', 'Butarecbon', 'Butartril', 'Butartrina', 'Butazina', 'Butazona', 'Butidiona', 'Butylpyrin', 'Buvetzone', 'Digibutina', 'Diossidone', 'Eributazone', 'Febuzina', 'Fenartil', 'Fenibutal', 'Fenibutasan', 'Fenilbutina', 'Fenilbutine', 'Fenilidina', 'Fenotone', 'Intalbut', 'Ipsoflame', 'Malgesic', 'Merizone', 'Nadazone', 'Nadozone', 'Novophenyl', 'Phebuzin', 'Phenbutazol', 'Phenopyrine', 'Phenylbutaz', 'Phenyzone', 'Pyrabutol', 'Pyrazolidin', 'Rectofasa', 'Reumasyl', 'Reumazin', 'Reumazol', 'Reumuzol', 'Reupolar', 'Robizone', 'Rubatone', 'Zolaphen', 'Alindor', 'Anerval', 'Antadol', 'Benzone', 'Betazed', 'Bizolin', 'Busone', 'Butaluy', 'Butone', 'Diozol', 'Elmedal', 'Lingel', 'Reudox', 'Reumune', 'Kadol', 'Reudo', 'Uzone', 'Butiwas-Simple', 'Neo-zoline', 'Phenyl-Mobuzon', 'Equi bute', 'Exrheudon N', 'Robizone-V', '4-Butyl-1,2-diphenyl-3,5-pyrazolidinedione', 'Robizon-V', 'Phenylbutazon', 'Butaphen', 'Shigrodin', 'Tevcodyne', 'Azdid', 'Ia-But', 'Pirarreumol B', 'Buta phen', 'Bizolin 200', 'Phenbutazone', 'Schemergin', 'Butatron', 'Wescozone', 'Tazone', '4-Butyl-1,2-diphenyl-3,5-dioxopyrazolidine', 'Phen-Buta-Vet', 'Phenyzene', 'Tencodyne', 'Therazone', 'Todalgil', 'Zolidinum', 'Tetnor', 'Ticinil', 'B.t.z.', 'Mepha-Butazon', '3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-', '3,5-Dioxo-1,2-diphenyl-4-N-butylpyrazolidine', '4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE', 'Phenyl butazone', 'Usaf ge-15', 'R-3-ZON', '4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione', 'VAC-10', 'A 7514', 'DA-192', '1,2-Diphenyl-4-butyl-3,5-pyrazolidinedione', '3,5-Dioxo-1,2-diphenyl-4-n-butyl-pyrazolidin', 'G 13,871', '1,2-Diphenyl-3,5-dioxo-4-butylpyrazolidine', '1,2-Diphenyl-4-butyl-3,5-dioxopyrazolidine', 'CHEBI:48574', 'Fenilbutazon', 'NSC-25134', 'GN5P7K3T8S', '50-33-9 (free form)', 'MLS000069424', 'Butadionum', 'Schemergen', 'DTXSID9021136', 'NCI-C55414', 'MFCD00005500', ""'Esteve'"", 'esteve', 'NCGC00015846-10', 'NCGC00015846-11', 'Fenilbutazone', 'SMR000059073', 'Fenilbutazone [DCIT]', 'Phenylbutazon [German]', 'G-13871', 'P1Z', 'DTXCID601136', 'Fenilbutazona [INN-Spanish]', 'Phenylbutazonum [INN-Latin]', 'CAS-50-33-9', 'CCRIS 2374', 'component of Azolid-A', 'HSDB 3159', '3,5-Dioxe-4 buty-1, diphenyl-pyrazolidine', 'NCI-C56531', 'SR-01000000004', 'AZOLID (TN)', 'EINECS 200-029-0', 'NSC 25134', 'G 13871', 'UNII-GN5P7K3T8S', 'BRN 0290080', 'Alkazone', 'Phenogel', 'Phen-Buta', ""Pirarreumol 'B'"", 'Phenylbutazone [USP:INN:BAN:JAN]', '1,5-dioxopyrazolidine', 'Spectrum_001079', '4-Butyl-1,5-dione', 'Opera_ID_888', 'Spectrum2_001282', 'Spectrum3_000675', 'Spectrum4_000477', 'Spectrum5_001335', 'Lopac-P-8386', 'P1686', 'Epitope ID:124940', 'P 8386', 'PHENYLBUTAZONE [MI]', 'SCHEMBL3632', 'PHENYLBUTAZONE [INN]', 'PHENYLBUTAZONE [JAN]', 'Lopac0_000993', 'Oprea1_416494', 'BSPBio_002369', 'KBioGR_000954', 'KBioSS_001559', 'PHENYLBUTAZONE [HSDB]', 'PHENYLBUTAZONE [IARC]', 'MLS001148412', 'MLS002152929', 'DivK1c_000331', 'PHENYLBUTAZONE [VANDF]', 'SPECTRUM1500482', 'SPBio_001283', 'PHENYLBUTAZONE [MART.]', '1,5-dioxo-4-butylpyrazolidine', '3, 4-butyl-1,2-diphenyl-', '4-Butyl-1,5-dioxopyrazolidine', '4-Butyl-1,5-pyrazolidinedione', 'GTPL7270', 'PHENYLBUTAZONE [USP-RS]', 'PHENYLBUTAZONE [WHO-DD]', '1,3-dioxo-4-N-butylpyrazoline', 'HMS501A13', 'KBio1_000331', 'KBio2_001559', 'KBio2_004127', 'KBio2_006695', 'KBio3_001589', 'NINDS_000331', 'Phenylbutazone (JP17/USP/INN)', 'BCPP000108', 'HMS1920H06', 'HMS2090H17', 'HMS2091P08', 'HMS2233B13', 'HMS3263G07', 'HMS3369P16', 'HMS3649M17', 'HMS3651G15', 'HMS3715E21', 'HMS3884C06', 'Pharmakon1600-01500482', 'Phenylbutazone, analytical standard', 'component of Azolid-A (Salt/Mix)', 'PHENYLBUTAZONE [GREEN BOOK]', 'BCP02607', 'HY-B0230', 'NSC25134', '3,2-diphenyl-4-N-butylpyrazolidine', 'PHENYLBUTAZONE [ORANGE BOOK]', 'Tox21_110242', 'Tox21_110243', 'Tox21_201809', 'Tox21_302763', 'Tox21_500993', '3,2-diphenyl-4-N-butyl-pyrazolidin', 'AC-683', 'CCG-39220', 'NSC757272', 'PHENYLBUTAZONE [EP MONOGRAPH]', 's1654', 'PHENYLBUTAZONE [USP MONOGRAPH]', 'AKOS001592731', 'Phenylbutazone (Butazolidin, Butatron)', 'Tox21_110242_1', 'DB00812', 'KS-5127', 'LP00993', 'NSC-757272', 'SDCCGSBI-0050966.P005', 'WLN: T5VNNV EHJ BR& CR& E4', 'IDI1_000331', 'NCGC00015846-01', 'NCGC00015846-02', 'NCGC00015846-03', 'NCGC00015846-04', 'NCGC00015846-05', 'NCGC00015846-06', 'NCGC00015846-07', 'NCGC00015846-08', 'NCGC00015846-09', 'NCGC00015846-12', 'NCGC00015846-13', 'NCGC00015846-15', 'NCGC00015846-27', 'NCGC00023855-03', 'NCGC00023855-04', 'NCGC00023855-05', 'NCGC00023855-06', 'NCGC00023855-07', 'NCGC00023855-08', 'NCGC00181112-01', 'NCGC00256449-01', 'NCGC00259358-01', 'NCGC00261678-01', 'BP166190', 'SBI-0050966.P004', 'SUXIBUZONE IMPURITY A [EP IMPURITY]', 'EU-0100993', 'FT-0603217', 'NS00000675', 'SW199456-2', 'UNM000001255503', '1,2-diphenyl-3,5-dioxo-4-butyl-pyrazolidine', 'Phenylbutazone, SAJ special grade, >=99.0%', '1,2-diphenyl-3,5-dioxo-4-n-butylpyrazolidine', 'C07440', 'D00510', 'EN300-126733', '1,2-diphenyl-3,5-dioxo-4-n-butyl-pyrazolidine', 'AB00052071-15', 'AB00052071-16', 'AB00052071_17', 'AB00052071_18', 'A828072', 'AG-205/04675049', 'Q421342', 'SR-01000000004-2', 'SR-01000000004-4', 'SR-01000000004-5', 'SR-01000000004-9', 'W-105972', 'BRD-K10843433-001-12-8', 'BRD-K10843433-001-20-1', 'SR-01000000004-13', 'Z57355370', 'Phenylbutazone, TraceCERT(R), certified reference material', 'Phenylbutazone, European Pharmacopoeia (EP) Reference Standard', 'Phenylbutazone, United States Pharmacopeia (USP) Reference Standard', '4297-92-1', 'InChI=1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H', 'phenylbutazone', 'Phenylbutazone', '50-33-9']"	308.152478	3.026580000000002	both	mcedrug	pluskal_fda_drugs_5005_H19_id
UUVWYPNAQBNQJQ-UHFFFAOYSA-N	UUVWYPNAQBNQJQ	CN(C)c1nc(N(C)C)nc(N(C)C)n1	CN(C)c1nc(N(C)C)nc(N(C)C)n1	altretamine	"['altretamine', '645-05-6', 'HEXAMETHYLMELAMINE', 'Hexalen', 'Hexastat', 'Hemel', '2,4,6-Tris(dimethylamino)-1,3,5-triazine', 'N2,N2,N4,N4,N6,N6-hexamethyl-1,3,5-triazine-2,4,6-triamine', 'Melamine, hexamethyl-', 'Altretaminum', 'Altretamina', 'Altretaminum [INN-Latin]', 'ENT 50852', 'NC 195', '2,4,6-Tris(dimethylamino)-s-triazine', 'NCI-C50259', 'HMM', 'Altretamine (Hexalen)', 'NSC 13875', 'HTM', 'HXM', '2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine', 's-Triazine, 2,4,6-tris(dimethylamino)-', ""1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N'',N''-hexamethyl-"", 'NSC-13875', 'MLS000069621', ""N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine"", 'NSC13875', 'Q8BIH59O7H', 'SMR000058181', '645-05-6 (free base)', 'DTXSID4022579', 'CHEBI:24564', 'NCGC00015100-02', 'ENT-50852;RB-1515;WR-95704', 'Altretamina [INN-Spanish]', 'DTXCID902579', 'CAS-645-05-6', 'Hexalen (TN)', 'CCRIS 5492', 'SR-01000000117', 'Hexalen [Antineoplastic]', 'Altretamine (USP/INN)', 'EINECS 211-428-4', 'UNII-Q8BIH59O7H', 'BRN 0195058', 'AI3-50852', 'HSDB 7559', 'Altretamine, solid', 'Altretamine [USAN:USP:INN:BAN]', 'KB-913', 'Spectrum_001308', 'ALTRETAMINE [MI]', 'Opera_ID_1095', 'Prestwick0_000946', 'Prestwick1_000946', 'Prestwick2_000946', 'Prestwick3_000946', 'Spectrum2_000907', 'Spectrum3_000951', 'Spectrum4_001064', 'Spectrum5_001092', 'ALTRETAMINE [INN]', 'Lopac-A-8723', 'ChemDiv2_005185', 'ALTRETAMINE [HSDB]', 'ALTRETAMINE [USAN]', '2,4, 6-Tris(dimethylamino)-1,3,5-triazine', 'A 8723', 'ALTRETAMINE [VANDF]', 'Cambridge id 5148727', 'cid_2123', 'SCHEMBL4206', 'ALTRETAMINE [MART.]', 'CHEMBL1455', 'Lopac0_000083', 'ALTRETAMINE [USP-RS]', 'ALTRETAMINE [WHO-DD]', 'BSPBio_000912', 'KBioGR_001388', 'KBioSS_001788', 'MLS001076123', 'DivK1c_000772', 'SPECTRUM1503065', 'SPBio_000754', 'SPBio_003071', 'BPBio1_001004', 'GTPL7112', 'BDBM37631', 'HMS502G14', 'KBio1_000772', 'KBio2_001788', 'KBio2_004356', 'KBio2_006924', 'KBio3_002042', 'ALTRETAMINE [ORANGE BOOK]', 'NINDS_000772', 'BCPP000413', 'HMS1383L15', 'HMS1570N14', 'HMS1922C05', 'HMS2090G17', 'HMS2092H16', 'HMS2097N14', 'HMS2234F09', 'HMS3259I20', 'HMS3260A08', 'HMS3372H17', 'HMS3654H11', 'HMS3714N14', 'Pharmakon1600-01503065', 'ALTRETAMINE [USP MONOGRAPH]', ""1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N',N'-hexamethyl-"", 'BCP27675', 'CCG-2238', 'HY-B0181', '2,6-Tris(dimethylamino)-s-triazine', 'Tox21_110085', 'Tox21_202784', 'Tox21_500083', 'ENT-50852', 'MFCD00549245', 'NSC758231', 's1278', 's-Triazine,4,6-tris(dimethylamino)-', 'AKOS001729401', 'Tox21_110085_1', '1,3,5-Tris(dimethylamino)-s-triazine', 'BCP9000278', 'CS-2061', 'DB00488', 'KS-5247', 'LP00083', 'NC00595', 'NSC-758231', 'RB-1515', 'SB73671', 'SDCCGSBI-0050071.P004', 'IDI1_000772', 'IDI1_003900', 'N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-Hexamethyl-1,3,5-triazine-2,4,6-triamine', 'NCGC00015100-01', 'NCGC00015100-03', 'NCGC00015100-04', 'NCGC00015100-05', 'NCGC00015100-06', 'NCGC00015100-07', 'NCGC00015100-08', 'NCGC00015100-09', 'NCGC00015100-10', 'NCGC00015100-11', 'NCGC00015100-12', 'NCGC00015100-14', 'NCGC00015100-15', 'NCGC00015100-23', 'NCGC00021216-03', 'NCGC00021216-04', 'NCGC00021216-05', 'NCGC00021216-06', 'NCGC00021216-07', 'NCGC00260330-01', 'NCGC00260768-01', 'AC-12006', 'CAS-654-05-6', 'NCI60_000871', 'WR-95704', '2,6-Tris(dimethylamino)-1,3,5-triazine', 'SBI-0050071.P003', 'AB00052308', 'EU-0100083', 'NS00006180', 'SW102053-5', 'C76020', 'D02841', 'EN300-122382', 'AB00052308-16', 'AB00052308-17', 'AB00052308-18', 'AB00052308_19', 'AB00052308_20', 'A834788', 'Q415242', 'WLN: T6N CN ENJ BN1&1 DN1&1 FN1&1', '2,4,6-Tris(dimethylamino)-1,3,5-triazine, 96%', 'J-523408', 'SR-01000000117-2', 'SR-01000000117-4', 'SR-01000000117-6', 'BRD-K67043667-001-04-1', 'BRD-K67043667-001-15-7', 'Z57931197', 'N2,N2,N4,N4,N6,N6-Hexamethyl-1,3,5-trazne-2,4,6-tramne', ""1,5-Triazine-2,4,6-triamine, N,N,N',N',N'',N''-hexamethyl-"", 'Altretamine, United States Pharmacopeia (USP) Reference Standard', ""1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N'', N''-hexamethyl-"", 'InChI=1/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H', 'altretamine', 'Altretamine', '645-05-6']"	210.159295	-1.0722299999999976	positive	mcedrug	pluskal_fda_drugs_5005_H19_id
NBQNWMBBSKPBAY-UHFFFAOYSA-N	NBQNWMBBSKPBAY	CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	iodixanol	"['iodixanol', '92339-11-2', 'Visipaque', 'Indixanol', 'Iodixanolum', 'Visipaque 270', 'Visipaque 320', 'OptiPrep', 'Iodixanolum [Latin]', '2-5410-3A', 'CCRIS 7567', 'UNII-HW8W27HTXX', 'HW8W27HTXX', 'NSC-760069', 'DTXSID2045523', 'CHEBI:31705', 'HSDB 8076', ""5,5'-((2-Hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)"", '2-541O-3A', 'DTXCID0025523', 'EC 618-837-0', 'Iodixanol [USAN:USP:INN:BAN]', 'Iodixanolum (Latin)', 'NSC 760069', ""5,5'-((2-hydroxypropane-1,3-diyl)bis(acetylazanediyl))bis(N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)"", 'IODIXANOL (MART.)', 'IODIXANOL [MART.]', 'IODIXANOL (USP-RS)', 'IODIXANOL [USP-RS]', ""1,3-Benzenedicarboxamide, 5,5'-((2-hydroxy-1,3-propanediyl)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-"", '5-[acetyl-[3-[N-acetyl-3,5-bis[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'OptiPrep; Visipaque; Visipaque 270;2-5410-3A', 'IODIXANOL (EP MONOGRAPH)', 'IODIXANOL (USP IMPURITY)', 'IODIXANOL [EP MONOGRAPH]', 'IODIXANOL [USP IMPURITY]', 'IODIXANOL (USP MONOGRAPH)', 'IODIXANOL [USP MONOGRAPH]', 'Iodixanol (USAN:USP:INN:BAN)', 'SR-01000872678', 'Lodixanol', 'Visipaque (TN)', 'NCGC00016958-01', ""1,3-Benzenedicarboxamide, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-"", ""5,5'-((2-hydroxypropane-1,3-diyl)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide)"", ""5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]"", 'CAS-92339-11-2', 'Visipaque;Iodixanolum', 'IODIXANOL [INN]', 'IODIXANOL [JAN]', 'IODIXANOL [MI]', 'IODIXANOL [USAN]', 'Prestwick0_000848', 'Prestwick1_000848', 'Prestwick2_000848', 'Prestwick3_000848', 'IODIXANOL [VANDF]', 'IODIXANOL [WHO-DD]', 'Iodixanol (JAN/USP/INN)', 'SCHEMBL21546', 'BSPBio_000835', '5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'SPBio_002756', 'BPBio1_000919', 'IODIXANOL [ORANGE BOOK]', 'CHEMBL1200507', 'V08AB09', 'NBQNWMBBSKPBAY-UHFFFAOYSA-N', ""1,3-Bis(acetylamino)-N,N'-bis"", 'HMS1570J17', 'HMS2097J17', 'HMS3714J17', 'Pharmakon1600-01503835', 'BCP11111', 'HY-B1426', 'Tox21_110711', 'NSC760069', 's5218', 'AKOS015895607', 'Tox21_110711_1', 'AC-7610', 'AT38998', 'CCG-213207', 'DB01249', 'NCGC00179408-01', 'NCGC00179408-03', ""1,3-Benzenedicarboxamide, 5,5'-((2-hydroxy-1,3-propanediyl)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo)-, (16alpha)-"", ""5-(Acetyl-(3-(acetyl-(3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl)amino)-2- hydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide; 5,5'-((2-hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6- triiodoisophthalamide);"", 'MS-32198', 'AB00513936', 'CS-0013137', 'FT-0627254', 'FT-0645028', 'NS00001497', 'D01474', 'AB00513936_02', 'A844203', 'EN300-18167324', 'Q2419291', 'SR-01000872678-1', 'SR-01000872678-2', 'BRD-A08660406-001-01-8', 'OptiPrep(TM) Density Gradient Medium, used for cell and subcellular organelle isolation', ""1,3-Benzenedicarboxamide, 5,5'-[(2-hydroxy-1,3- propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3- dihydroxypropyl)-2,4,6-triiodo-"", ""5,5'-(2-hydroxypropane-1,3-diyl)bis(acetylazanediyl)bis(N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)"", '5,5-[(2-Hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide', ""5-(Acetyl-(3-(acetyl-(3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl)amino)-2-hydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide; 5,5'-((2-hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide);"", '5-[[3-[[3,5-bis[2,3-bis(oxidanyl)propylcarbamoyl]-2,4,6-tris(iodanyl)phenyl]-ethanoyl-amino]-2-oxidanyl-propyl]-ethanoyl-amino]-N1,N3-bis[2,3-bis(oxidanyl)propyl]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxamide', '5-[acetyl-[3-[N-acetyl-3,5-bis[(2,3-dihydroxypropylamino)-oxomethyl]-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', '5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', '5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', ""A diastereomeric mixture of 5,5'-((2-hydroxy-trimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide)"", ""Iodixanol; 5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]"", 'iodixanol', 'Iodixanol', '92339-11-2']"	1549.713303	-2.566959999999995	both	mcedrug	pluskal_fda_drugs_5005_H19_id
PHPUXYRXPHEJDF-UHFFFAOYSA-N	PHPUXYRXPHEJDF	CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1	CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1	OXYPHENISATIN ACETATE	"['OXYPHENISATIN ACETATE', '115-33-3', 'Acetophenolisatin', 'Isocrin', 'Contax', 'Acetalax', 'Brocatine', 'Diphesatin', 'Diphesatine', 'Acelax', 'Bisatin', 'Oxyphenisatine di(acetate)', 'Diacetyldiphenolisatin', 'Darmoletten', 'Isaphenin', 'Izafenin', 'Promassolax', 'Puragaceen', 'Purgaceen', 'Sanapert', 'Cirotyl', 'Eulaxin', 'Isacen', 'Isaphen', 'Laxocol', 'Lenavac', 'Lisagal', 'Prulet', 'Prulet Liquitab', 'Laxo-Isatin', 'Tete-Lax', 'Diacetyldioxyphenylisatin', 'Diacetoxydiphenylisatin', 'Oxyphenisatinacetate', 'Diacetyldihydroxydiphenylisatin', 'oxyphenisatine acetate', 'oxyphenisatin diacetate', 'Diacetyl bis(hydroxyphenyl)isatin', 'LA 96', ""4,4'-Diacetoxydiphenylisatin"", 'Diacetyl bis(p-hydroxyphenyl)isatin', ""Isatin, O,O'-diacetyldiphenol-"", '3,3-Bis(p-acetoxyphenyl)oxindole', 'Oxyphenisatin Acetate [USAN]', 'Isalax', 'Acetphenolisatin', '3,3-Bis(p-acetoxyphenyl)-2-indolinone', 'NSC-59687', '3,3-Bis(p-hydroxyphenyl)-2-indolinone diacetate (ester)', 'NSC 117186', '3,3-Bis(p-hydroxyphenyl)-2-indolinone diacetate', ""Oxindole, 3,3'-bis(p-hydroxyphenyl)-, diacetate"", '2H-Indol-2-one, 3,3-bis(4-(acetyloxy)phenyl)-1,3-dihydro-', 'NSC-117186', 'U0Y1YAL65X', 'Phenlaxinum', 'DTXSID9023411', '3,3-Bis(4-acetoxyphenyl)oxindole', 'NSC59687', '4-{3-[4-(acetyloxy)phenyl]-2-oxo-2,3-dihydro-1H-indol-3-yl}phenyl acetate', 'NSC117186', '(2-Oxoindoline-3,3-diyl)bis(4,1-phenylene) diacetate', 'NCGC00159420-02', 'NCGC00159420-03', 'NCGC00159420-04', 'Diphesatinum', '2-Indolinone, 3,3-bis(p-hydroxyphenyl)-, diacetate (ester)', 'Bisatinum', '[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate', 'Endophenolphthalein', ""Isatin,O'-diacetyldiphenol-"", 'Purgophen (VAN)', 'Oxyphenisatin acetate (USAN)', '2-Indolinone, 3,3-bis(p-hydroxyphenyl)-, diacetate', 'DTXCID803411', 'C24H19NO5', 'CAS-115-33-3', ""Oxindole,3'-bis(p-hydroxyphenyl)-, diacetate"", 'EINECS 204-083-6', 'NSC 59687', 'UNII-U0Y1YAL65X', '2-Indolinone,3-bis(p-hydroxyphenyl)-, diacetate (ester)', '2H-Indol-2-one,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-', 'Bydolax', '2H-Indol-2-one, 3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-', '4-(3-(4-(Acetyloxy)phenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)phenyl acetate', 'Isocrin (TN)', 'CBDivE_014318', 'SCHEMBL555117', ""4, 4'-Diacetoxydiphenylisatin"", 'CHEMBL1402684', 'SCHEMBL17471461', 'CHEBI:135638', 'PHPUXYRXPHEJDF-UHFFFAOYSA-N', '3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-2h-indol-2-one', 'OXYPHENISATIN ACETATE [MI]', 'Oxyphenisatin Diacetate  (>90%)', '3, 3-Bis(p-acetoxyphenyl)oxindole', 'BCP15318', 'Tox21_111651', 'Tox21_111652', '(2-oxo-2,3-dihydro-1H-indole-3,3-diyl)dibenzene-4,1-diyl diacetate', 'AKOS003617803', 'OXYPHENISATINE ACETATE [MART.]', 'Tox21_111651_1', 'CS-6519', 'DB14627', 'MB00312', 'OXYPHENISATINE ACETATE [WHO-DD]', 'SB64142', '1ST11276', '3, 3-Bis(p-acetoxyphenyl)-2-indolinone', 'AS-76657', 'HY-101714', 'NS00023734', 'D05320', 'F85531', '3, 3-Bis(p-hydroxyphenyl)-2-indolinone diacetate', 'EN300-18215750', 'Q27290537', 'Z56791187', '3, 3-Bis(p-hydroxyphenyl)-2-indolinone diacetate (ester)', '[4-[3-(4-acetoxyphenyl)-2-oxo-indolin-3-yl]phenyl] acetate', '2-Indolinone, 3, 3-bis(p-hydroxyphenyl)-, diacetate (ester)', '2H-Indol-2-one, {3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-}', 'OXYPHENISATIN ACETATE', 'Oxyphenisatin acetate', '115-33-3']"	401.126323	2.35414	positive	mcedrug	pluskal_fda_drugs_5005_H19_id
MNDBXUUTURYVHR-UHFFFAOYSA-N	MNDBXUUTURYVHR	O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1	O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1	Roflumilast	['Roflumilast', '162401-32-3', 'DAXAS', '3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE', 'Daliresp', 'BY217', 'BYK20869', 'BY-217', 'B9302-107', 'ZORYVE', 'BY 217', 'roflumilastum', 'Benzamide, 3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-', '3-(Cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide', 'UNII-0P6C6ZOP5U', '0P6C6ZOP5U', 'BYK-20869', 'Roflumilast (Daxas)', 'CHEBI:47657', 'B 9302-107', 'CHEMBL193240', 'DTXSID8044123', 'ARQ-151', '3-cyclopropylmethoxy-4-difluoromethoxy-N-(3,5-di-chloropyrid-4-yl)benzamide', '3-Cyclopropylmethoxy-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide', 'BYK 20869', 'MFCD00938270', 'B-9302-107', 'ROF', 'Libertek', 'Roflumilast [USAN]', 'ROFLUMILAST (MART.)', 'ROFLUMILAST [MART.]', 'C17H14Cl2F2N2O3', 'Roflumilast [USAN:INN]', 'Roflumilast (JAN/USAN/INN)', 'APTA-2217', '1xmu', '1xoq', 'Daliresp (TN)', 'Roflumilast- Bio-X', '3g4l', 'ROFLUMILAST [MI]', 'ROFLUMILAST [INN]', 'ROFLUMILAST [JAN]', 'ROFLUMILAST [VANDF]', 'SCHEMBL19158', 'ROFLUMILAST [WHO-DD]', 'MLS006010074', 'ARQ-154 (Roflumilast foam)', 'ROFLUMILAST [EMA EPAR]', 'ARQ-151 (roflumilast cream)', 'GTPL6962', 'DTXCID6024123', 'APTA 2217', 'BDBM14774', 'Roflumilast, >=98% (HPLC)', 'AMY4219', 'EX-A059', 'R03DX07', 'ROFLUMILAST [ORANGE BOOK]', 'HMS3655P21', 'HMS3748C19', 'HMS3884F09', 'BCP03736', 's2131', 'ARQ-151/Zoryve (roflumilast cream)', 'AKOS005146309', 'AM84550', 'CCG-268678', 'CS-0963', 'DB01656', 'PB29130', 'NCGC00346566-01', 'NCGC00346566-09', 'AC-23383', 'AS-14120', 'BR164364', 'HY-15455', 'SMR002530074', 'SY008710', 'BCP0726000146', 'FT-0660846', 'NS00040687', 'R0193', 'SW220196-1', 'A24672', 'D05744', 'AB01565852_02', 'EN300-7365610', 'Q693482', 'J-510858', 'BRD-K03194791-001-02-2', '3- cyclo-propylmethoxy-4-difluoromethoxy-N- [3, 5-di-chloropyrid-4-yl]- benzamid', 'Benzamide,  3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-', 'n-(3,5-dichloropyridin-4-yl)-4-difluoromethoxy-3-cyclopropylmethoxybenzamide', 'Roflumilast', 'Roflumilast', '162401-32-3']	402.034954	3.670760000000002	both	mcedrug	pluskal_fda_drugs_5005_H20_id
ULFRLSNUDGIQQP-UHFFFAOYSA-N	ULFRLSNUDGIQQP	CN(C)CCc1c[nH]c2c1cc(Cn1cncn1)cc2	CN(C)CCc1c[nH]c2c1cc(Cn1cncn1)cc2	rizatriptan	['rizatriptan', '144034-80-0', 'Risatriptan', 'MK 462 free base', '2-(5-((1H-1,2,4-Triazol-1-yl)methyl)-1H-indol-3-yl)-N,N-dimethylethanamine', 'rizatriptanum', '1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-', 'N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine', 'N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine', 'MK-462 FREE BASE', 'Rizatriptan (INN)', 'UNII-51086HBW8G', 'DTXSID2023565', 'CHEBI:48273', '51086HBW8G', 'N,N-dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine', 'CHEMBL905', 'DIMETHYL({2-[5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1H-INDOL-3-YL]ETHYL})AMINE', 'DTXCID103565', 'N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine', 'NCGC00095899-01', 'RIZATRIPTAN [INN]', 'Rizatriptan [INN:BAN]', 'Rizatriptan benzoat', 'L-705126', 'N,N-dimethyl-2-(5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl)-ethanamine', 'N,N-dimethyl-2-(5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl)ethanamine', 'RIZATRIPTAN [MI]', 'GTPL51', 'RIZATRIPTAN [VANDF]', 'SCHEMBL26662', 'RIZATRIPTAN [WHO-DD]', 'MLS006010229', 'BIDD:GT0361', 'SPECTRUM1505189', 'ORPHENADRINEHYDROCHLORIDE', 'N02CC04', 'BCP28039', 'Tox21_111534', 'BDBM50033437', 'AKOS015896596', 'AC-1712', 'DB00953', 'NCGC00095899-04', 'NCGC00095899-09', 'NCGC00095899-15', 'DS-15263', 'SMR000469172', 'SBI-0206745.P001', 'CAS-144034-80-0', 'NS00014357', 'D08485', 'AB00698277-05', 'AB00698277-07', 'AB00698277_08', 'AB00698277_09', 'EN300-7382446', 'A808161', 'L000812', 'Q212171', 'Q-201675', 'BRD-K75699339-057-03-2', '4-(1H-1,2,4-Triazole-1-yl-methyl)anilinehydrochloride', 'Dimethyl-[2-(5-[1,2,4]triazol-1-ylmethyl-1H-indol-3-yl)-ethyl]-amine', 'N,N-dimethyl-2-(5-(1,2,4-triazol-1-ylmethyl)-1H-indole-3-yl)ethylamine', 'N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1h-indol-3-yl] ethylamine', 'dimethyl(2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethyl)amine', '2-(5-((1H-1,2,4-triazol-1-yl)methyl)-1H-indol-3-yl)-N,N-dimethylethanamine;N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine', 'Rizatriptan (benzoate)', '145202-66-0', 'rizatriptan', 'Rizatriptan (benzoate)', '145202-66-0']	269.164046	1.3739599999999996	positive	mcedrug	pluskal_fda_drugs_5005_H20_id
GJNXBNATEDXMAK-PFLSVRRQSA-N	GJNXBNATEDXMAK	CCNC(=NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1cnccc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(Cc1cc2ccccc2cc1)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(N)=O)NCC	CCNC(=NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN=C(NCC)NCC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cnccc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1cc2ccccc2cc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NCC	Ganirelix	"['Ganirelix', '124904-93-4', 'Ganirelix acetate', 'Orgalutran', 'Antagon', 'Ganirelixum', '123246-29-7', 'UNII-IX503L9WN0', 'IX503L9WN0', 'Ganirelixum [INN-Latin]', 'CHEMBL1251', 'Ganirelix (INN)', 'RS-26306', 'CID 16134406', 'GANIRELIX [INN]', 'Ganirelixum (INN-Latin)', 'D-Alaninamide, N-acetyl-3-(1-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N6-(bis(ethylamino)methylene)-D-lysyl-L-leucyl-N6-(bis(ethylamino)methylene)-L-lysyl-L-prolyl-', 'D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N6-[bis(ethylamino)methylene]-D-lysyl-L-leucyl-N6-[bis(ethylamino)methylene]-L-lysyl-L-prolyl-', 'Ganirelix [INN:BAN]', 'Orgalutran (TN)', 'D 24598', 'D-24598', 'GANIRELIX [MI]', 'GANIRELIX [VANDF]', 'GANIRELIX [WHO-DD]', 'GANIRELIX [EMA EPAR]', 'SCHEMBL19712192', 'H01CC01', 'CHEBI:135910', 'GJNXBNATEDXMAK-PFLSVRRQSA-N', 'DTXSID401027283', 'GLXC-26188', 'BDBM50102454', 'LHRH,N-Ac-2-Nal(1)-4-Cl-Phe(2)-3-Pal(3)-Et2-hArg(6,8)-AlaNH2(10)-', 'DB06785', 'GnRH, N-Ac-2-Nal(1)-4-Cl-Phe(2)-3-Pal(3)-Et2-hArg(6,8)-AlaNH2(10)-', 'N-Ac-(2-naphthyl)Ala-2-(4-Cl-Phe)-3-(3-pyridinyl-Ala)-6,8-Et2-hArg-10-AlaNH2-LHRH', 'LHRH, N-acetyl-2-naphthylalanyl(1)-(4-chlorophenylalanyl)(2)-3-pyrdinylalanyl(3)-diethylhomoarginyl(6,8)-alaninamide(10)-', 'D08010', 'EN300-19652012', 'Q5521314', 'Y-100038', 'Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-Tyr-D-Har(Et2)-Leu-Har(Et2)-Pro-DAla-NH2', 'Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Ser-Tyr-D-hArg(Et,Et)-Leu-hArg(Et,Et)-Pro-D-Ala-NH2 3 AcOH', '129311-55-3', 'Ganirest', 'Ganirelix Acetate Injection', 'Ganirelix acetate [USAN]', 'Ganirelix (acetate)', 'UNII-56U7906FQW', '56U7906FQW', 'RS-26306-298', ""N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 6)-(N,N'-diethylamidino)-D-lysyl-L-leucyl-N(sup 6)-(N,N'-diethylamidino)-L-lysyl-L-prolyl-D-alaninamide diacetate (salt)"", 'GANIRELIX ACETATE (MART.)', 'GANIRELIX ACETATE [MART.]', 'D-Alaninamide,N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N6-[bis(ethylamino)methylene]-D-lysyl-L-leucyl-N6-[bis(ethylamino)methylene]-L-lysyl-L-prolyl-, diacetate (salt)', 'Fyremadel', 'ganirelix diacetate', 'Ganirest (TN)', 'Orgalutran TFA Salt', 'Ganirelix (acetate)?', 'GANIRELIX ACETATE [MI]', 'Ganirelix acetate (JAN/USAN)', 'GANIRELIX ACETATE [JAN]', 'Org-37462', 'GANIRELIX ACETATE [VANDF]', 'Ganirelix acetate injection (TN)', 'GANIRELIX ACETATE [WHO-DD]', 'AKOS025394292', 'GANIRELIX ACETATE [ORANGE BOOK]', 'HY-109532', 'D04302', 'J-005666', 'Q27261435', 'D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 6)-((ethylamino)(ethylimino)methyl)-D-lysyl-L-leucyl-N(sup 6)-((ethylamino)(ethylimino)methyl)-L-lysyl-L-prolyl-, diacetate (salt)', ""N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N6-(N,N'diethycarbamimidoyl)-D-lysyl-L-leucyl-N6-(N,N'diethycarbamimidoyl)-L-lysyl-L-prolyl-D-alaninamide diacetate"", 'Ganirelix', 'Ganirelix (acetate)', '129311-55-3']"	1568.842303	1.1630299999999756	negative	mcedrug	pluskal_fda_drugs_5005_H20_id
RSEPBGGWRJCQGY-RBRWEJTLSA-N	RSEPBGGWRJCQGY	CCCCC(=O)OC1CCC2C3CCc4c(ccc(O)c4)C3CCC12C	CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C	estradiol valerate	"['estradiol valerate', '979-32-8', 'Estradiol 17-valerate', 'Estradiol valerianate', 'Delestrogen', 'Oestradiol valerate', 'Estraval', 'Neofollin', 'Femogex', 'Atladiol', 'Climaval', 'Deladiol', 'Duratrad', 'Progynova', 'Estate', 'Dura-estradiol', 'Exten strone', 'Progynon-Depot', 'Depo estro med', 'Repo-Estra', 'Delestrogen 4X', 'Estraval PA', 'Estraval 2X', 'Estroval-10', 'Pelanin', 'Depo-Estro-Med', 'Cyclocur', 'Femogen-L.A.', 'Gynokadin', 'Merimono', 'Postoval', 'Primogyna', 'Nuvelle', 'Ronfase', 'Estradiol Depot', 'Primogyn-Depot', 'Altadiol', 'Gynogen L.A. 20', 'Gynogen L.A. 40', 'ESTRADIOL, 17-VALERATE', 'Estradiol 17beta-valerate', 'beta-Estradiol 17-valerate', 'NSC-17590', 'Deladumone', 'CCRIS 5571', 'EINECS 213-559-2', 'NSC 17590', 'component of Ditate', 'UNII-OKG364O896', '17-BETA-ESTRADIOL 17-VALERATE', 'Estradioli valeras [INN-Latin]', 'DTXSID8023004', 'OKG364O896', ""Valerate d'estradiol [INN-French]"", 'B-Estradiol 17-valerate', 'Valerato de estradiol [INN-Spanish]', 'component of Deluteval 2X', 'Estradiol 17.beta.-valerate', '3-Hydroxy-17beta-valeroyloxyestra-1,3,5(10)-triene', 'component of Mal-O-Fem L.A', 'Estradiol valerate (Standard)', '.beta.-estradiol 17-valerate', 'MLS000028449', 'DTXCID903004', 'CHEBI:31561', 'NSC17590', '3-Hydroxy-17beta-valeroyloxyestra-1,3,5(10)-trien', 'MFCD00056541', 'Estradiol valerate [USP:INN:BAN:JAN]', 'SMR000058346', 'Estra-1,3,5(10)-triene-3,17-diol(17beta)-, 17-pentanoate', 'Estra-1,3,5(10)-triene-3,17-diol (17-beta)-, 17-pentanoate', 'DITATE-DS COMPONENT ESTRADIOL VALERATE', 'ESTRADIOL VALERATE COMPONENT OF DITATE-DS', '[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate', '17-pentanoyl-estra-1,3,5(10)-triene-3,17beta-diol', 'Estradioli valeras (INN-Latin)', 'Gynogen L.A. 10', '(17beta)-3-hydroxyestra-1,3,5(10)-trien-17-yl valerate', 'Valergen', 'ESTRADIOL VALERATE (MART.)', 'ESTRADIOL VALERATE [MART.]', ""Valerate d'estradiol (INN-French)"", 'ESTRADIOL VALERATE (USP-RS)', 'ESTRADIOL VALERATE [USP-RS]', 'Valerato de estradiol (INN-Spanish)', 'Estradiol valerate (VAN)', 'Estradioli valeras', 'Estradiol valerate (USP:INN:BAN:JAN)', 'ESTRADIOL VALERATE (EP MONOGRAPH)', 'ESTRADIOL VALERATE [EP MONOGRAPH]', 'estradiol valeriante', 'ESTRADIOL VALERATE (USP MONOGRAPH)', 'ESTRADIOL VALERATE [USP MONOGRAPH]', ""Valerate d'estradiol"", 'Valerato de estradiol', 'Oestradiol-17b-valerate', 'Pelanin depot', 'estradiol-valerate', 'Gynogen LA', 'Deladumone (TN)', 'NCGC00094673-01', 'Gynogen L.A.10', 'ST075188', 'Estradiol valerate ICRS', 'Opera_ID_444', '-Estradiol 17-valerate', 'Estradiol 17?-valerate', '1,3,5(10)-Estratriene-3,17beta-diol 17-pentanote', 'CHEMBL1511', 'SCHEMBL40563', 'MLS001146931', 'GTPL7655', 'ESTRADIOL VALERATE [INN]', 'ESTRADIOL VALERATE [JAN]', 'HY-B0672R', 'ESTRADIOL VALERATE [VANDF]', 'HMS2232L17', 'HMS3259C12', 'HMS3715B21', '(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl pentanoate', '[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate', 'BCP11918', 'Estradiol valerate (JAN/USP/INN)', 'ESTRADIOL VALERATE [WHO-DD]', 'HY-B0672', 'ESTRADIOL 17-VALERATE [MI]', 'Tox21_111312', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-pentanoate', 'LMST02010039', 's3149', 'AKOS005267158', 'Estradiol-17-valerate; 1,3,5(10)-Estratriene-3,17b-diol 17-pentanote', 'CCG-221130', 'DB13956', 'ESTRADIOL VALERATE [GREEN BOOK]', 'FD12049', 'KS-5213', 'NC00560', 'ESTRADIOL VALERATE [ORANGE BOOK]', 'Estradiol valerate for system suitability', 'NCGC00018166-02', 'NCGC00018166-14', '(1S,11S,14S,15S,10R)-5-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]hepta deca-2,4,6-trien-14-yl pentanoate', 'CAS-979-32-8', 'CPD000058346', 'CS-0694761', 'E0876', 'D01413', 'AB00382980_15', 'A845765', 'EN300-23841039', 'SR-01000003061', 'Q-201506', 'Q5401768', 'SR-01000003061-3', '1,3,5(10)-Estratrien-3,17beta-Diol 17-Valerate', 'BRD-K66766661-001-19-2', 'Estra-1,3,5(10)-triene-3,17beta-diol 17-petanoate', '(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 17-valerate', '(17beta)-3-hydroxyestra-1(10),2,4-trien-17-yl pentanoate', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 17-pentanoate', 'ESTRA-1,3,5(10)-TRIENE-3,17-DIOL(17.BETA.)-, 17-PENTANOATE', '(1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl pentanoate', '[(8R,9S,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate', 'pentanoic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester', 'estradiol valerate', 'Estradiol valerianate', '979-32-8']"	356.235145	4.778470000000005	missing	mcedrug	pluskal_fda_drugs_5005_H20_id
ORFOPKXBNMVMKC-KZBLUZIOSA-O	ORFOPKXBNMVMKC	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O	1-[[(6R,7R)-2-Carboxy-7-[[2-[(Z)-(2-hydroxy-2-oxo-1,1-dimethylethoxy)imino]-2-(2-aminothiazole-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-ene]-3-ylmethyl]pyridinium	['1-[[(6R,7R)-2-Carboxy-7-[[2-[(Z)-(2-hydroxy-2-oxo-1,1-dimethylethoxy)imino]-2-(2-aminothiazole-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-ene]-3-ylmethyl]pyridinium', '(6R,7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Prestwick2_000489', 'SCHEMBL12374441', 'CHEBI:94676', 'BRD-K59935627-345-01-4', 'ceftazidime', '72558-82-8', 'ceftazidima', 'ceftazidimum', 'GR20263', '78439-06-2', 'MFCD00153936', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Ceftazimide', 'CAZ', 'Ceftazidime impurity B', 'Epitope ID:118711', 'SCHEMBL36850', 'GTPL10762', 'ORFOPKXBNMVMKC-KZBLUZIOSA-N', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'LY139381', 'CS-0166366', 'NS00009344', 'G60912', 'AB01566936_01', 'Ceftazidime EP Impurity E (Ceftazidime Impurity', 'A837565', 'Q808845', '(6R,7R)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(2-carboxypropan-2-yloxyimino)-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '(6r,7r)-7-[[(e)-2-(2-aminothiazol-4-yl)-2-[(1-carboxy1-methylethoxy)imino]acetyl]amino]-8-oxo-3-[(1-pyridinio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinum', 'Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(1-carboxy-1-methylethoxy)imino]-1-oxoethyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt', 'Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt', 'Ceftazidime pentahydrate', '(6R,7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;pentahydrate', 'GR20263 (pentahydrate)', '(Z)-(7R)-7-[2-(2-Aminothiazol-4-yl)-2-(1-carboxy-1-methylethoxyimino)acetamido]-3-(1-pyridiniomethyl)-3-cephem-4-carboxylate pentahydrate', 'Ceftazidime (pentahydrate)', 'HMS1569B19', 'AKOS015962877', 'CCG-270303', 'AC-18971', 'NS00076156', 'Ceftazidime Pentahydrate(Contain 1 equivalent of Na2CO3 as stabilizer)', '1-[[(6R,7R)-2-Carboxy-7-[[2-[(Z)-(2-hydroxy-2-oxo-1,1-dimethylethoxy)imino]-2-(2-aminothiazole-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-ene]-3-ylmethyl]pyridinium', 'Ceftazidime (pentahydrate)', '78439-06-2']	547.106415	-0.3998199999999965	missing	mcedrug	pluskal_fda_drugs_5005_H20_id
LBHIOVVIQHSOQN-UHFFFAOYSA-N	LBHIOVVIQHSOQN	O=C(NCCO[N+](=O)[O-])c1cnccc1	O=C(NCCO[N+](=O)[O-])c1cnccc1	NICORANDIL	['NICORANDIL', '65141-46-0', 'Ikorel', '2-Nicotinamidoethyl nitrate', 'Sigmart', 'SG-75', 'Dancor', 'Nicorandilum', 'Adancor', '2-(pyridine-3-carbonylamino)ethyl nitrate', 'SG 75', '2-(nicotinamido)ethyl nitrate', 'N-(2-Hydroxyethyl)nicotinamide nitrate', 'N-(2-Hydroxyethyl)nicotinamide nitrate (ester)', 'CHEBI:31905', 'N-[2-(NITROOXY)ETHYL]-3-PYRIDINECARBOXAMIDE', '3-Pyridinecarboxamide, N-(2-(nitroxy)ethyl)-', '3-PYRIDINECARBOXAMIDE, N-[2-(NITROOXY)ETHYL]-', 'DTXSID8045692', '2-(PYRIDIN-3-YLFORMAMIDO)ETHYL NITRATE', 'MFCD00186520', '260456HAM0', 'NCGC00025357-01', '2-[(pyridin-3-yl)formamido]ethyl nitrate', '3-Pyridinecarboxamide, N-(2-(nitrooxy)ethyl)-', 'Nicorandilum [INN-Latin]', 'DTXCID6025692', '2-(Nicotinamido)ethyl nitrat', 'SMR000466365', 'Sigmart (TN)', 'CAS-65141-46-0', 'PERISALOL', 'n-(2-(nitrooxy)ethyl)-3-pyridinecarboxamide', 'SR-01000597534', 'EINECS 265-514-1', 'BRN 0481451', 'Nicorandilo', 'UNII-260456HAM0', 'Nicorandil [USAN:INN:BAN:JAN]', 'Nicorandil- Bio-X', 'Nicorandil (Ikorel)', '2-(Pyridine-3-carboxamido)ethyl Nitrate', 'CPD000466365', 'RP-46417', 'NICORANDIL [MI]', 'NICORANDIL [INN]', 'NICORANDIL [JAN]', 'NICORANDIL [USAN]', 'N-[2-(Nitrooxy)ethyl]pyridine-3-carboxamide', 'NICORANDIL [MART.]', 'NICORANDIL [WHO-DD]', 'SCHEMBL34547', 'MLS000759488', 'MLS001424162', 'MLS002222323', 'MLS006010701', '2-[(PYRIDIN-3-YLCARBONYL)AMINO]ETHYL NITRATE', 'CHEMBL284906', 'GTPL2411', 'Nicorandil (JP17/USAN/INN)', 'NICORANDIL [EP MONOGRAPH]', 'LBHIOVVIQHSOQN-UHFFFAOYSA-N', 'HMS2051N16', 'HMS2089L12', 'HMS2095E14', 'HMS2232A06', 'HMS3268L19', 'HMS3371N18', 'HMS3393N16', 'HMS3413G17', 'HMS3655P05', 'HMS3677G17', 'HMS3712E14', 'BCP09434', 'HY-B0341', 'Tox21_110968', 'BDBM50247908', 's1971', 'AKOS001589705', 'AKOS015855406', 'AKOS025149378', 'Tox21_110968_1', 'AB04467', 'AC-4690', 'CCG-101045', 'DB09220', 'HS-0049', 'NC00295', 'NCGC00025357-02', 'NCGC00025357-04', '2-(pyridine-3-carbylamino) ethyl nitrate', 'BN164649', 'FT-0602677', 'N0837', 'NS00006757', 'SW197675-3', 'D01810', 'T72780', 'AB00639978-08', 'AB00639978-09', 'AB00639978_10', 'AB00639978_11', 'EN300-1719807', 'A834984', 'Q862989', 'SR-01000597534-1', 'SR-01000597534-5', 'BRD-K97752965-001-01-6', 'Z57965636', 'F0005-2298', 'NICORANDIL', 'Nicorandil', '65141-46-0']	211.059306	-0.0350100000000002	positive	mcedrug	pluskal_fda_drugs_5005_H20_id
KPBZROQVTHLCDU-UHFFFAOYSA-N	KPBZROQVTHLCDU	CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1	CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1	Clevidipine	"['Clevidipine', '167221-71-8', 'Clevidipine butyrate', 'Cleviprex', 'Clevelox', 'rac-Clevidipine', 'Clevidepine', 'Clevidepine butyrate', '166432-28-6', 'UNII-19O2GP3B7Q', '19O2GP3B7Q', '3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-[(1-oxobutoxy)methyl] ester', 'DTXSID6057661', 'Methyl (1-oxobutoxy)methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dime thyl-3,5-pyridinedicarboxylate', 'H 324/38', '3-((butyryloxy)methyl) 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Methyl (1-oxobutoxy)methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate', 'DTXCID7031450', 'H324/38', 'H-324/38', '3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, methyl (1-oxobutoxy)methyl ester', 'CLEVIDIPINE (MART.)', 'CLEVIDIPINE [MART.]', '(Butanoyloxy)methyl methyl (4RS)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', ""butyroxymethyl methyl 4-(2',3'-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate"", 'METHYL 5-{[(BUTANOYLOXY)METHOXY]CARBONYL}-4-(2,3-DICHLOROPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE', 'SR-01000945183', 'Clevidipine [USAN:INN]', 'clevidipinum', 'clevipidine', 'Clevidipino', 'Cleviprex (TN)', '3,5-PYRIDINEDICARBOXYLIC ACID, 4-(2,3-DICHLOROPHENYL)-1,4-DIHYDRO-2,6-DIMETHYL-, 3-METHYL 5-((1-OXOBUTOXY)METHYL) ESTER', '3-[(Butyryloxy)methyl] 5-Methyl 4-(2,3-Dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Clevidipine [INN]', 'Cleviprex (Clevidipine)', 'CLEVIDIPINE [MI]', 'Clevidipine (USAN/INN)', 'CLEVIDIPINE [USAN]', 'CLEVIDEPINE [VANDF]', 'CLEVIDIPINE [VANDF]', 'CLEVIDIPINE [WHO-DD]', '4-(2,3-Dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic Acid 3-Methyl 5-[(1-Oxobutoxy)methyl] Ester', 'SCHEMBL115522', 'GTPL7468', 'Clevidipine Butyrate;Clevidipine', 'CHEMBL1237132', 'C08CA16', 'CLEVIDIPINE [ORANGE BOOK]', 'CHEBI:135738', 'KPBZROQVTHLCDU-UHFFFAOYSA-N', 'HMS3604H21', 'HMS3651G10', 'HMS3884L03', 'AMY22141', 'BCP22676', 'BCP22687', 'EX-A2898', 'CLEVIDEPINE BUTYRATE [VANDF]', 'CLEVIDIPINE BUTYRATE [VANDF]', 'Tox21_113923', 'BDBM50088387', 'MFCD00940070', 's2080', 'AKOS015896325', 'CCG-269294', 'CS-1427', 'DB04920', 'NCGC00262928-01', 'AC-24370', 'AS-19935', 'CLEVIDIPINE BUTYRATE [ORANGE BOOK]', 'HY-17436', 'C3503', 'CAS-167221-71-8', 'FT-0659562', 'FT-0688416', 'NS00040661', 'SW220087-1', 'D08892', 'EN300-119519', 'AB01566888_01', 'A810832', 'J-520103', 'Q5132338', 'SR-01000945183-1', 'SR-01000945183-2', 'Z1521553844', '4-(2,3-Dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic Aicd 3-[(Butyryloxy)methyl] 5-Methyl Ester', ""Butyroxymethyl methyl 4-(2',3'-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylat"", 'O3-(butanoyloxymethyl) O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Clevidipine', 'Clevidipine', '167221-71-8']"	455.090243	4.190490000000003	both	mcedrug	pluskal_fda_drugs_5005_H20_id
VGGGPCQERPFHOB-RDBSUJKOSA-N	VGGGPCQERPFHOB	CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	Bestatin	['Bestatin', 'Ubenimex', '58970-76-6', '(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid', 'NK-421', '(-)-bestatin', 'Ubenimex (Bestatin)', 'N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine', 'MFCD00083262', 'N-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucine', '(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid', 'CHEMBL29292', '58970-76-6 (free base)', 'I0J33N5627', 'NSC-265489', '((2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-', '2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID', 'Ubenimexum [Latin]', '([2S,3R]-3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'Ubenimexum', 'Ubenimex [INN:JAN]', 'SMR000059165', '(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid', 'EINECS 261-529-2', 'NK 421', 'NSC 265489', 'BRN 4704312', 'Ubestatin', 'Ubenimex, solid', 'L-LEUCINE, N-((2S,3R)-3-AMINO-2-HYDROXY-1-OXO-4-PHENYLBUTYL)-', 'UNII-I0J33N5627', '1txr', 'Ubenimex- Bio-X', 'Ubenimex(Bestatin)', 'Ubenimex, Bestatin', 'Ubenimex,(S)', '3-(R)-Amino-2-(S)-hydroxy-4-phenylbutanoyl-(S)-leucine', 'UBENIMEX [INN]', 'UBENIMEX [JAN]', 'UBENIMEX [MI]', 'UBENIMEX [MART.]', 'UBENIMEX [WHO-DD]', 'SCHEMBL7944', '(3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'Lopac0_000214', 'BSPBio_001553', 'KBioGR_000273', 'KBioSS_000273', 'MLS000028649', 'MLS001424177', 'MLS006010137', 'BCBcMAP01_000178', 'BDBM23971', 'KBio2_000273', 'KBio2_002841', 'KBio2_005409', 'KBio3_000545', 'KBio3_000546', 'VGGGPCQERPFHOB-RDBSUJKOSA-N', 'Bio2_000273', 'Bio2_000753', 'HMS1361N15', 'HMS1791N15', 'HMS1989N15', 'HMS2052A03', 'HMS2232H13', 'HMS3268O06', 'HMS3402N15', 'HMS3412N16', 'HMS3676N16', 'HMS3715B20', '(-)-N-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl)-L-leucine', '(S-(R*,S*))-N-(3-Amino-2-hydroxy-4-phenylbutyroyl)-L-leucine', 'EX-A1292', 'HY-B0134', 'BDBM50367209', 'NSC779839', 's1591', 'AKOS016339610', 'L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, (S-(R*,S*))-', 'CCG-101071', 'CS-1910', 'DB03424', 'KS-5207', 'NC00321', 'NSC-779839', 'SDCCGSBI-0050202.P003', 'IDI1_034023', 'SMP1_000030', 'NCGC00025323-01', 'NCGC00025323-02', 'NCGC00025323-03', 'NCGC00025323-04', 'NCGC00025323-05', 'NCGC00025323-06', 'NCGC00025323-08', 'NCGC00025323-14', 'BU164499', 'BCP0726000308', 'NS00011810', 'U0111', 'AB00698345_05', 'EN300-7388593', 'A832093', 'SR-01000075724-3', 'W-105351', '[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoyl]-Leu', 'BRD-K59574735-001-02-7', 'BRD-K59574735-001-05-0', 'Q10909912', 'Z2242062173', 'N-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine', 'N-((2S,3R)-3-AMINO-2-HYDROXY-4-PHENYLBUTANOYL)-LEUCINE', 'N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine, 97%', '(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid', '(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoicacid', 'Bestatin;Ubenimex', 'Bestatin', 'Bestatin', '58970-76-6']	308.173607	0.4780900000000005	both	mcedrug	pluskal_fda_drugs_5005_H20_id
ORFOPKXBNMVMKC-DWVKKRMSSA-O	ORFOPKXBNMVMKC	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O	SR-01000872580	['SR-01000872580', 'Prestwick3_000489', 'BSPBio_000357', 'BPBio1_000393', 'CHEMBL1615782', 'SCHEMBL13451860', 's3649', 'PD063106', 'SR-01000872580-1', '(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'ceftazidime', '72558-82-8', 'Tazidime', 'Fortaz', 'Ceftazidime anhydrous', 'Pentacef', 'Tazicef', 'Ceptaz', 'ceftazidima', 'ceftazidimum', 'GR 20263', 'CHEBI:3508', 'Fortaz (TN)', '(6R,7R)-7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'GR-20263', 'LY-139381', '78439-06-2', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CAZ', 'J01DD07', '1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium', 'NSC-759260', 'E-Ceftazidime', 'Ceftazidime (TN)', 'Ceptaz (TN)', 'SCHEMBL36849', 'BIDD:GT0734', 'CHEMBL44354', 'DTXSID5022770', 'HMS2090M13', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'HY-B0593', 'BDBM50420259', 'AKOS015951273', 'CCG-269983', 'DB00438', 'NCGC00179584-05', 'CEFTAZIDIME (ARGININE FORMULATION)', 'AB00513848', 'C06889', 'D07654', 'AB00513848-02', 'Cefprozil, Antibiotic for Culture Media Use Only', 'A839420', 'EN300-22411480', 'Q-200811', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (contains ca. 10% Na2CO3)', '(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate(containsca.10%Na2CO3)', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetyl}amino)-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate', 'SR-01000872580', 'Ceftazidime', '72558-82-8']	547.106415	-0.3998199999999965	positive	mcedrug	pluskal_fda_drugs_5005_H21_id
DOAKLVKFURWEDJ-QCMAZARJSA-N	DOAKLVKFURWEDJ	CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(=O)O)C(=O)NC(CC(=O)c2ccccc2N)C(=O)OC1C	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C	DAPTOMYCIN	['DAPTOMYCIN', 'Cidecin', '103060-53-3', 'Daptomycinum', 'Daptomicina', 'Daptomycine', 'Cubicin', 'Deptomycin', 'Dapcin', 'LY-146032', 'Daptomycin for injection', 'UNII-NWQ5N31VKK', 'Cubicin Rf', 'NWQ5N31VKK', 'Daptomycinum [Latin]', 'DAPZURA RT', 'LY146032', 'DTXSID1041009', 'Daptomycine [French]', 'Daptomycinum (Latin)', 'Daptomicina [Spanish]', 'LY 146032', 'LY-164032', 'DAPTOMYCIN (MART.)', 'DAPTOMYCIN [MART.]', 'N-Decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine epsilon1-lactone', 'N-DECANOYL-L-TRYPTOPHYL-L-ASPARAGINYL-L-ASPARTYL-L-THREONYLGLYCYL-L-ORNITHYL-L-ASPARTYL-D-ALANYL-L-ASPARTYLGLYCYL-D-SERYL-THREO-3-METHYL-L-GLUTAMYL-3-ANTHRANILOYL-L-ALANINE E1-LACTONE', 'Daptomycin [USAN:INN:BAN]', '(2R)-daptomycin', 'Cubicin (TN)', 'DAPTOMYCIN [MI]', 'DAPTOMYCIN [INN]', 'DAPTOMYCIN [JAN]', 'DAPTOMYCIN [USAN]', 'DAPTOMYCIN [VANDF]', 'DAPTOMYCIN [WHO-DD]', 'Daptomycin in Sodium Chloride', 'Daptomycin (JAN/USAN/INN)', 'DAPTOMYCIN [EMA EPAR]', 'CHEMBL4744444', 'DAPTOMYCIN [ORANGE BOOK]', 'DTXCID9021009', 'SCHEMBL13491700', 'J01XX09', 'EX-A1967', 'HY-B0108', 'N-decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine 1.13-3.4-lactone', 'N-decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine epsilon(1)-lactone', 'CS-1857', 'DB00080', 'MK-3009', 'N-decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine-epsilon1-lactone', 'DAPTOMYCIN IN 0.9% SODIUM CHLORIDE', 'D4229', 'D01080', 'Q418747', 'N-(Decanoyl)-L-tryptophyl-D-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-(3R)-3-methyl-L-glutamyl-3-(2-aminobenzoyl)-L-alanine  1.13->3.4-lactone', 'DAPTOMYCIN', 'Daptomycin', '103060-53-3']	1619.710366	-6.54024999999998	both	mcedrug	pluskal_fda_drugs_5005_H21_id
BJJXHLWLUDYTGC-ANULTFPQSA-N	BJJXHLWLUDYTGC	C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC	Gestrinone	['Gestrinone', '16320-04-0', 'Dimetriose', 'Nemestran', 'Dimetrose', 'Tridomose', 'Ethylnorgestrienone', 'Gestrigone', 'Gestrinona', 'R-2323', 'RU 2323', 'R 2323', 'Ru-2323', 'A-46745', '(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'DTXSID4023094', 'CHEBI:89642', 'A 46 745', '13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregna-4,9,11-trien-20-yn-3-one', '18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-', '1421533RCM', 'NCGC00167457-01', 'A-46-745', 'DTXCID603094', 'Gestrinonum', 'Gestrinonum [INN-Latin]', 'Gestrinona [INN-Spanish]', 'CAS-16320-04-0', 'A 46745', 'BRN 5610726', 'Gestrinone [USAN:INN:BAN]', 'UNII-1421533RCM', 'GESTRINONE [MI]', '13-Ethyl-17-alpha-ethinyl-17-hydroxygon-4,9,11-trien-3-one', 'GESTRINONE [INN]', 'GESTRINONE [JAN]', 'Gestrinone (USAN/INN)', 'GESTRINONE [USAN]', '13-beta-Ethyl-17-alpha-ethinyl-17-hydroxy-gona-4,9,11-triene-3-one', 'GESTRINONE [MART.]', 'GESTRINONE [WHO-DD]', 'SCHEMBL217651', 'CHEMBL1868702', 'HMS2089K16', 'HMS3715A15', 'Tox21_112461', 'BDBM50423515', 'Gestrinone (1mg/ml in Acetonitrile)', 'AKOS015894932', 'Tox21_112461_1', 'CCG-220967', 'CS-6362', 'DB11619', '18,19-Dinor-17-alpha-pregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-', '18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17-alpha)-', '18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17.alpha.)-', 'Pregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-18,19-dinor-, (17alpha)-', 'NCGC00167457-02', 'HY-101405', 'G0436', 'NS00098763', 'D04317', 'D90768', '3,5-DI-TERT-BUTYL-4-HYDROXYCINNAMICACID', 'AB01275442-01', 'SR-01000872705', 'J-010018', 'Q3761406', 'SR-01000872705-1', '13-Ethyl-17a-ethynyl-17b-hydroxygona-4,9,11-trien-3-one', '(17a)-13-ethyl-17-hydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one', '13-ethyl-17-hydroxy-18,19-Dinor-17a-pregna-4,9,11-trien-20-yn-3-one', '13-ethyl-17alpha-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one', '(17alpha)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one', '(10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one', 'PREGNA-4,9,11-TRIEN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-18,19-DINOR-, (17.ALPHA.)-', 'Gestrinone', 'Gestrinone', '16320-04-0']	308.17763	3.722800000000003	positive	mcedrug	pluskal_fda_drugs_5005_H21_id
JQSHBVHOMNKWFT-UHFFFAOYSA-N	JQSHBVHOMNKWFT	c1cnc2cc3c(cc2n1)C1CNCC3C1	c1cnc2cc3c(cc2n1)C1CNCC3C1	Varenicline	['Varenicline', '249296-44-4', '6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene', 'Varenicline (INN)', 'CHEMBL556954', 'CP-526555', 'NCGC00247735-01', 'NCGC00247735-02', 'CHEMBL1396', 'SCHEMBL225687', '6,7,8,9-tetrahydro-6,10-methano-6H-pyrazino(2,3-h)benzazepine', '(6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline', 'DTXSID40861516', 'CP 526555; Champix; Chantix', 'BCP01413', 'BDBM50166908', 's6985', 'AKOS005145561', 'CS-0396', 'DB01273', 'SB17430', 'NCGC00247735-03', 'HY-10019', 'MS-23161', 'NS00000682', 'D08669', 'AB01568242_01', 'EN300-1695307', 'A849621', 'J-501695', 'Q56433825', '7,8,9,10-tetrahydro- 6,10-methano- 6H-pyrazino (2,3-h)(3) benzazepine', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino-[2,3-h][3]benzazepine', '5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-Triazatetracyclo[10.3.1.02, 11.04,9]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-Triazatetracyclo[10.3.1.02,11,04,9]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino[2,3-h][3]benzazepine(Varenicline)', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene; dihydrochloride', 'Varenicline', 'Varenicline', '249296-44-4']	211.110947	1.2660599999999995	positive	mcedrug	pluskal_fda_drugs_5005_H21_id
CGIGDMFJXJATDK-UHFFFAOYSA-N	CGIGDMFJXJATDK	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O	indomethacin	['indomethacin', '53-86-1', 'indometacin', 'Indocin', 'Indomethacine', 'Indometacine', 'Indocid', 'Reumacide', 'Indomethazine', 'Metindol', 'Artrinovo', 'Confortid', 'Idomethine', 'Indomecol', 'Indomethacinum', 'Metartril', 'Methazine', 'Artrivia', 'Dolovin', 'Imbrilon', 'Indacin', 'Indomed', 'Indomee', 'Indoptol', 'Infrocin', 'Metacen', 'Sadoreum', 'Amuno', 'Inacid', 'Tannex', 'Indo-rectolmin', 'Inteban sp', 'Artracin', 'Durametacin', 'Indoptic', 'Inflazon', 'Mikametan', 'Lausit', 'Mezolin', 'Mobilan', 'Indo-tablinen', 'Indo-Lemmon', 'Indometacinum', 'Indometacyna', 'Indometicina', 'Indocin Sr', 'Indometacina', 'Aconip', '2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid', 'Indmethacine', 'Dolcidium', 'Elmetacin', 'Indomethine', 'Indorektal', 'Tivorbex', 'Catlep', 'Indoxen', 'Vonum', 'Indo-phlogont', 'Chibro-amuno', 'Bonidon Gel', 'Dolcidium PL', 'Rheumacin LA', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-', 'Osmosin', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid', 'CCRIS 3502', 'HSDB 3101', 'Indometacine [INN-French]', 'Indometacinum [INN-Latin]', 'Indometacina [INN-Spanish]', 'FLAM', 'Inteban', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid', 'NCI-C56144', 'UNII-XXE1CET956', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid', 'EINECS 200-186-5', 'XXE1CET956', 'MFCD00057095', 'Indometacin [INN]', 'NSC-757061', '1-(p-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid', 'BRN 0497341', 'USAN', 'Indomethacin (Indocid, Indocin)', 'CHEBI:49662', 'CHEMBL6', 'NSC-77541', 'IMN', 'Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-', 'Indomethacin [USAN:USP]', 'alpha-(1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl)acetic acid', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1h-indol-3-yl}acetic acid', 'N-p-Chlorbenzoyl-5-methoxy-2-methylindole-3-acetic acid', 'MLS000069402', 'DTXSID9020740', '(1-p-Chlorobenzoyl-5-methoxy-2-methylindol-3-yl)acetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indolylacetic acid', '1-(p-Chlorobenzoyl)-2-methoxy-3-methyl-1H-indole-3-acetic Acid', 'Indomet 140', 'EC 200-186-5', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid', '5-22-05-00239 (Beilstein Handbook Reference)', '{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid', 'NSC 757061', 'CAS-53-86-1', '1-p-Cloro-benzoil-5-metoxi-2-metilindol-3-acido acetico', 'NCGC00015562-18', 'Indomethancin', '1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid', 'Arthrexin', 'Bonidin', 'Bonidon', 'Indameth', 'Indomod', 'Miametan', 'SMR000058195', 'Indomo', 'Flexin continus', 'Hicin', 'Kwas 1-(p-chlorobenzoilo)-2-metylo-5-metoksy-3-indolilooctowy', 'Chrono-indicid', 'Chrono-indocid', 'Indometacyna [Polish]', 'Indometicina [Spanish]', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid', 'Indo-Spray', 'Indomethacin (USAN:USP)', 'Indolar SR', 'Indometacine (INN-French)', 'Indometacinum (INN-Latin)', 'Indometacina (INN-Spanish)', 'INDOMETACIN (MART.)', 'INDOMETACIN [MART.]', 'DTXCID50740', 'INDOMETHACIN (USP-RS)', 'INDOMETHACIN [USP-RS]', '1-(p-chlorobenzoyl)-2-methyl-5-methoxy-3-indoleacetic acid', '1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-Indole-3-acetic acid', 'INDOMETACIN (EP MONOGRAPH)', 'INDOMETACIN [EP MONOGRAPH]', 'INDOMETHACIN (USP MONOGRAPH)', 'INDOMETHACIN [USP MONOGRAPH]', '2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid', '(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETIC ACID', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}acetic acid', 'Indocin-SR', 'Indochron E-R', 'Indocin (TN)', 'ACEMETACIN IMPURITY B (EP IMPURITY)', 'ACEMETACIN IMPURITY B [EP IMPURITY]', 'Aconip (TN)', 'Indomethacin (USP)', 'NSC77541', 'Indocid (pharmaceutical)', 'SR-01000000014', 'Indomethacin & MAP-30', 'Indocollyre', 'Indonol', 'Innamit', 'IndomethacinER', 'Indomethacin ER', '2-{1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methylindol-3-yl}acetic acid', '4kyk', '(1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid', 'Indomethacin,(S)', 'Prestwick_597', 'INDREN', 'Indometacinum (Latin)', 'Opera_ID_56', 'Spectrum_000919', 'Tocris-1708', '1z9h', '1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-essigsaeure [German]', '1-p-Cloro-benzoil-5-metoxi-2-metilindol-3-acido acetico [Spanish]', 'Prestwick0_000272', 'Prestwick1_000272', 'Prestwick2_000272', 'Prestwick3_000272', 'Spectrum2_000970', 'Spectrum3_000468', 'Spectrum4_000018', 'Spectrum5_000868', 'INDOMETACIN [JAN]', 'INDOMETHACIN [MI]', 'Lopac-I-7378', 'Kwas 1-(p-chlorobenzoilo)-2-metylo-5-metoksy-3-indolilooctowy [Polish]', 'CHRONO-INDOCID 75', 'MolMap_000032', 'UPCMLD-DP023', 'I 7378', 'Indometacin (JP17/INN)', 'INDOMETHACIN [HSDB]', 'INDOMETHACIN [USAN]', 'SCHEMBL9300', 'INDOMETHACIN [VANDF]', 'Indomethacin Extended-release', 'Lopac0_000692', 'Oprea1_686105', 'BSPBio_000144', 'BSPBio_001149', 'BSPBio_002176', 'INDOMETACIN [WHO-DD]', 'INDOMETACIN [WHO-IP]', 'Indomethacine impurity mixture', 'KBioGR_000395', 'KBioGR_000489', 'KBioSS_000489', 'KBioSS_001399', 'MLS001074194', 'MLS006011845', 'BIDD:GT0132', 'DivK1c_000271', 'SPECTRUM1500350', 'SPBio_000979', 'SPBio_002363', 'BPBio1_000160', 'GTPL1909', 'Indomethacin, >=99% (TLC)', 'UPCMLD-DP023:001', 'BDBM17638', 'CGIGDMFJXJATDK-UHFFFAOYSA-', 'HMS500N13', 'KBio1_000271', 'KBio2_000489', 'KBio2_001399', 'KBio2_003057', 'KBio2_003967', 'KBio2_005625', 'KBio2_006535', 'KBio3_000897', 'KBio3_000898', 'KBio3_001396', '1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-essigsaeure', 'C01EB03', 'M01AB01', 'M02AA23', 'S01BC01', 'Indomethacin - CAS 53-86-1', 'NINDS_000271', 'Bio2_000405', 'Bio2_000885', 'HMS1362I11', 'HMS1568H06', 'HMS1792I11', 'HMS1920F21', 'HMS1990I11', 'HMS2089N19', 'HMS2091N09', 'HMS2095H06', 'HMS2231J10', 'HMS3262K05', 'HMS3268A14', 'HMS3374F07', 'HMS3403I11', 'HMS3414N13', 'HMS3430L03', 'HMS3649K17', 'HMS3655O04', 'HMS3678N11', 'HMS3712H06', 'HMS3747K21', 'HMS3884E08', 'INDOMETHACIN [ORANGE BOOK]', 'Indomethacin-d4(chlorobenzoyl-d4)', 'Pharmakon1600-01500350', 'BCP18951', 'Indomethacin, >=99.0% (TLC)', 'Tox21_113109', 'Tox21_201791', 'Tox21_300266', 'Tox21_500692', 'AC-532', 'CCG-40186', 'HB4422', 'INDOMETACINUM [WHO-IP LATIN]', 'NSC757061', 's1723', 'AKOS000592893', 'Tox21_113109_1', 'AT13679', 'DB00328', 'Indometacin 1.0 mg/ml in Acetonitrile', 'KS-5255', 'LP00692', 'SDCCGSBI-0050670.P005', 'IDI1_000271', 'IDI1_002160', 'NCGC00015562-01', 'NCGC00015562-02', 'NCGC00015562-03', 'NCGC00015562-04', 'NCGC00015562-05', 'NCGC00015562-06', 'NCGC00015562-07', 'NCGC00015562-08', 'NCGC00015562-09', 'NCGC00015562-10', 'NCGC00015562-11', 'NCGC00015562-12', 'NCGC00015562-13', 'NCGC00015562-14', 'NCGC00015562-15', 'NCGC00015562-16', 'NCGC00015562-17', 'NCGC00015562-19', 'NCGC00015562-20', 'NCGC00015562-21', 'NCGC00015562-22', 'NCGC00015562-24', 'NCGC00015562-25', 'NCGC00015562-40', 'NCGC00024135-02', 'NCGC00024135-04', 'NCGC00024135-05', 'NCGC00024135-06', 'NCGC00024135-07', 'NCGC00024135-08', 'NCGC00024135-09', 'NCGC00024135-10', 'NCGC00024135-11', 'NCGC00024135-12', 'NCGC00024135-13', 'NCGC00024135-14', 'NCGC00024135-15', 'NCGC00254075-01', 'NCGC00259340-01', 'NCGC00261377-01', 'BI166166', 'BP-30207', 'HY-14397', 'NCI60_041708', 'O-Desmethyl-des-4-chlorobenzoylacemetacin', 'SBI-0050670.P004', 'AB00052022', 'EU-0100692', 'FT-0603227', 'I0655', 'NS00000217', 'SW196768-5', 'EN300-16807', 'Indomethacin, meets USP testing specifications', 'BIM-0050670.0001', 'C01926', 'D00141', 'S00108', 'AB00052022-20', 'AB00052022-21', 'AB00052022_23', 'AB00052022_24', 'L000959', 'Q409231', 'Indomethacin, Antibiotic for Culture Media Use Only', 'Q-201239', 'SR-01000000014-2', 'SR-01000000014-4', 'SR-01000000014-6', '1-(4-Chlorobenzoyl)-5-methoxy-2-met hyl-1H-indole', 'BRD-K57222227-001-06-1', 'BRD-K57222227-001-18-6', 'BRD-K57222227-001-27-7', 'SR-01000000014-10', 'SR-01000000014-16', 'Z56784896', '1-p-chlorobenzoyl-2-methyl-5-methoxyindol-3-acetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindol-3-acetic acid', '1-(4-chloro-benzoyl)-5-methoxy-2-methyl-3-indolyl-acetic acid', '1-(4-Chlorobenzoyl)-2-methyl-5-methoxyindole-3-acetic acid', '1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indole-acetic acid', '1-(p-chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid', '1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-indol acetic acid', 'Indomethacin, European Pharmacopoeia (EP) Reference Standard', 'N-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid', '1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1-H-indole-3-acetic acid', 'Indomethacin, United States Pharmacopeia (USP) Reference Standard', 'N-P-CHLOROBENZOYL-5-METHOXY-2-METHYLINDOLE-3-ACETIC ACID', '.alpha.-(1-(p-Chlorobenzoyl)-2-methyl-5-methoxy-3-indolyl)acetic acid', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid #', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid & MAP-30', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl- (9CI)', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2 methylindol-3-yl}acetic acid', '2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2methylindol-3-yl}acetic acid', 'Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl- (8CI)', 'Indomethacin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)', 'Indomethacin sodium trihydrate', '74252-25-8', 'Indomethacin sodium salt trihydrate', 'Indometacin sodium', 'INDOMETHACIN SODIUM', '0IMX38M2GG', 'Indometacin (sodium hydrate)', 'Indometacin sodium trihydrate', 'Sodium indomethacin trihydrate', 'Indomethacin (sodium hydrate)', 'INDOMETACIN SODIUM HYDRATE', 'Indomethacin sodium [USAN:USP]', 'Sodium 1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetate, trihydrate', 'sodium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, sodium salt, trihydrate', 'Indometacin sodium hydrate (JAN)', 'Indomethacin sodium hydrate', 'INDOMETACIN SODIUM HYDRATE [JAN]', 'INDOMETACIN SODIUM [MART.]', 'INDOMETHACIN SODIUM [USP MONOGRAPH]', 'Indomethacin sodium [USAN]', 'Indocin I.V. (TN)', 'Indomethacin sodium (USP)', 'UNII-0IMX38M2GG', 'CHEMBL3989410', 'INDOMETACIN SODIUM [JAN]', 'DTXSID00225256', 'UHYAQBLOGVNWNT-UHFFFAOYSA-M', 'INDOMETHACIN SODIUM [VANDF]', 'INDOMETACIN SODIUM [WHO-DD]', 'HY-14397A', 's5010', 'CCG-269056', 'INDOMETHACIN SODIUM [ORANGE BOOK]', 'CS-0089425', 'NS00076144', 'INDOMETACIN SODIUM TRIHYDRATE [WHO-DD]', 'D02110', 'G13131', 'INDOMETHACIN SODIUM SALT TRIHYDRATE [MI]', 'Q27236830', 'sodium 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate trihydrate', 'indomethacin', 'Indomethacin (sodium hydrate)', '74252-25-8']	357.076786	2.8723600000000005	negative	mcedrug	pluskal_fda_drugs_5005_H21_id
QSQQPMHPCBLLGX-UHFFFAOYSA-N	QSQQPMHPCBLLGX	CNCCCCOc1ccccc1Cc1ccccc1	CNCCCCOc1ccccc1Cc1ccccc1	Bifemelane	['Bifemelane', '90293-01-9', '4-(2-benzylphenoxy)-N-methylbutan-1-amine', 'Bifemelane [INN]', 'Celeport', 'MCI-2016', 'CHEMBL1192517', 'DTXSID1045663', 'Z4501GN13G', 'Bifemelane (INN)', 'NCGC00024778-01', 'Bifemelanum [Latin]', '[4-(2-benzylphenoxy)butyl](methyl)amine', '4-(o-benzylphenoxy)-n-methylbutylamine', 'N-Methyl-4-[2-(phenylmethyl)phenoxy]-1-butanamine', 'Bifemelano [Spanish]', 'DTXCID9025663', '1-BUTANAMINE, N-METHYL-4-(2-(PHENYLMETHYL)PHENOXY)-, HYDROCHLORIDE', 'Bifemelano', 'Bifemelanum', 'CAS-90293-01-9', 'N-Methyl-4-[(.alpha.-phenyl-o-tolyl)oxy]butylamine', '2-(4-methylaminobutoxy)diphenylmethane', '4-(2-benzylphenoxy)-N-methylbutylamine', 'N-METHYL-4-((.ALPHA.-PHENYL-O-TOLYL)OXY)BUTYLAMINE', 'N-METHYL-4-(2-(PHENYLMETHYL)PHENOXY)-1-BUTANAMINE', 'UNII-Z4501GN13G', 'BP-N-methylbutylamine', 'Tocris-0767', 'BIFEMELANE [MI]', 'BIFEMELANE [MART.]', 'BIFEMELANE [WHO-DD]', 'N-Methyl-4-((alpha-phenyl-o-tolyl)oxy)butylamine', 'SCHEMBL200583', '4-(1-propenylbutenyl)pyridine', 'CHEBI:92338', 'GTPL11742', 'MCI2016', 'QSQQPMHPCBLLGX-UHFFFAOYSA-N', 'HY-B1558', 'Tox21_110926', 'BDBM50330499', 'AKOS011890162', 'Tox21_110926_1', 'DB13550', 'NCGC00024778-02', 'CS-0013440', 'D07528', 'A916550', 'SR-01000597711', '2-BENZYL-1-(4-(METHYLAMINO)BUTOXY)BENZENE', 'Q4904728', 'SR-01000597711-1', '4-(2-Benzylphenoxy)-N-methylbutylam-ine hydrochloride', 'BRD-K18779551-003-03-7', '1-BUTANAMINE, N-METHYL-4-(2-(PHENYLMETHYL)PHENOXY)-', 'bifemelane hydrochloride', '62232-46-6', 'Bifemelane HCl', 'Bifemelane (hydrochloride)', '4-(2-benzylphenoxy)-N-methylbutan-1-amine hydrochloride', 'E-0687', 'N-Methyl-4-(2-(phenylmethyl)phenoxy)-1-butanamine hydrochloride', 'N-Methyl-4-[2-(phenylmethyl)phenoxy]-1-butanamine hydrochloride', '4-(o-Benzylphenoxy)-N-methylbutylamine hydrochloride', '2N52S01UFY', '2-Benzyl-1-(4-(methylamino)butoxy)benzene hydrochloride', 'SMR000449269', 'CPD000449269', 'MLS000758314', 'MLS001423949', 'SCHEMBL418851', 'CHEMBL543763', 'HY-B1558A', 'DTXSID40977808', 'SON-216', 'REGID_for_CID_6917789', 'BFM-2703', 'BIFEMELANE HYDROCHLORIDE [MI]', 'AKOS024458638', 'CCG-100791', 'NC00041', 'BIFEMELANE HYDROCHLORIDE [WHO-DD]', 'BS-48829', 'CS-0020979', 'E75763', '4-(2-Benzylphenoxy)-N-methylbutylamine hydrochloride', 'Q27255055', '4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride', '4-(2-benzylphenoxy)-N-methylbutan-1-aminehydrochloride', '4-(2-Benzylphenoxy)-N-methylbutan-1-amine--hydrogen chloride (1/1)', 'Bifemelane', 'Bifemelane (hydrochloride)', '62232-46-6']	269.177964	3.0839700000000017	positive	mcedrug	pluskal_fda_drugs_5005_H21_id
CYOHGALHFOKKQC-UHFFFAOYSA-N	CYOHGALHFOKKQC	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F	Selumetinib	['Selumetinib', '606143-52-6', 'AZD6244', 'ARRY-142886', 'AZD 6244', '5-[(4-BROMO-2-CHLOROPHENYL)AMINO]-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', 'AZD-6244', 'ARRY 142886', 'Selumetinib (AZD6244)', 'ARRY-886', 'selumetinibum', 'UNII-6UH91I579U', '5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide', '6UH91I579U', 'ARRY142886', 'Selumetinib [USAN:INN]', 'Koselugo', 'DTXSID3048944', 'CHEBI:90227', '5-(4-broMo-2-chlorophenylaMino)-4-fluoro-N-(2-hydroxyethoxy)-1-Methyl-1H-benzo[d]iMidazole-6-carboxaMide', 'CHEMBL1614701', 'DTXCID0028870', 'NSC 741O78', 'NSC741078', 'NCGC00189073-01', 'NCGC00189073-02', '1H-Benzimidazole-6-carboxamide, 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', '1H-Benzimidazole-6-carboxamide, 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', 'AZD6244 (Selumetinib)', '6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', '5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide', '6-[(4-bromo-2-chlorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', 'AZD 6244;5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide;6-(4-bromo-2-chlorophenylamino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-3H-benzo[d]imidazole-5-carboxamide', 'CAS-606143-52-6', 'C17H15BrClFN4O3', '3EW', '5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', 'SELUMETINIB [MI]', 'SELUMETINIB [INN]', 'Selumetinib (USAN/INN)', 'SELUMETINIB [USAN]', 'MEK inhibitor AZD6244', 'SELUMETINIB [WHO-DD]', 'SCHEMBL155456', 'GTPL5665', 'EX-A020', 'CYOHGALHFOKKQC-UHFFFAOYSA-N', 'BCPP000367', 'HMS3244G03', 'HMS3244G04', 'HMS3244H03', 'HMS3265K01', 'HMS3265K02', 'HMS3265L01', 'HMS3265L02', 'HMS3654O03', 'BCP01739', 'Tox21_113362', 'BDBM50355497', 'MFCD11977472', 'NSC800882', 's1008', 'AKOS015904255', 'Tox21_113362_1', 'BCP9000354', 'CCG-264774', 'CS-0059', 'DB11689', 'EX-8621', 'NSC-741078', 'NSC-800882', 'SB14707', 'NCGC00189073-07', '6-(4-bromo-2-chloro-anilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-benzimidazole-5-carboxamide', 'AC-25059', 'AM808016', 'AZD6244,Selumetinib, ARRY-142886', 'HY-50706', 'Selumetinib (ARRY142886/AZD6244)', 'AZD6244 (Selumetinib,ARRY-142886)', 'A8446', 'FT-0674552', 'NS00071922', 'SW202561-3', 'D09666', 'EN300-18166787', 'Q-101405', 'Q7448840', 'BRD-K57080016-001-01-9', '1H-BENZIMIDAZOLE-6-CARBOXAMIDE, 5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2- HYDROXYETHOXY)-1-METHYL-', '6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy -ethoxy)-amide', '6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide', '6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid(2-hydroxy-ethoxy)-amide', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxyethoxy)-amide', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid(2-hydroxyethoxy)-amide', '6-(4-bromo-2chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide', 'Selumetinib (sulfate)', '943332-08-9', 'Selumetinib', 'Selumetinib (sulfate)', '943332-08-9']	456.000008	2.28125	both	mcedrug	pluskal_fda_drugs_5005_H21_id
OHXPGWPVLFPUSM-KLRNGDHRSA-N	OHXPGWPVLFPUSM	CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	dehydrocholic acid	['dehydrocholic acid', '81-23-2', 'Decholin', 'Dehystolin', 'Felacrinos', 'Sanocholen', 'Dilabil', 'Ketocholanic acid', 'Chologon', 'Oxycholin', 'Procholon', 'Bilidren', 'Bilostat', 'Cholagon', 'Cholimed', 'Dehychol', 'Didrocolo', 'Drenobyl', 'Novocolin', 'Acolen', 'Dehycon', 'Didocol', 'Erebile', 'Hykolex', 'Triketocholanic acid', 'Deidrocolico Vita', 'Biochol', 'Dehycol', 'Ketochol', 'Khologon', 'dehydrocholate', 'Doxycholpotassium', 'Cholan DH', 'Cholic acid, dehydro-', 'Dee-Co', '3,7,12-Trioxocholanic acid', '3,7,12-Triketocholanic acid', '3,7,12-Trioxo-5beta-cholanic acid', 'Dehydrocholsaeure', '3,7,12-Trioxo-5beta-cholan-24-oic acid', '3,7,12-Triketo-5beta-cholanoic acid', 'Acide dehydrocholique', 'Hydrochol', '(5beta)-3,7,12-trioxocholan-24-oic acid', 'NSC-8796', '(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5.beta.)-', 'MLS000069501', 'MLS001076501', '81-23-2 (acid)', 'DTXSID2022888', 'CHEBI:31459', 'MFCD00066410', 'NH5000009I', '(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'SMR000058603', 'DTXCID402888', 'Atrocholin', 'Cholepatin', 'Dehydrocholsaeure [German]', 'Acido deidrocolico', 'Acido deidrocolico [DCIT]', 'Acido dehidrocolico', 'Acido dehidrocolico [Spanish]', 'Acide dehydrocholique [French]', 'Acidum dehydrocholicum [Latin]', 'Acidum dehydrocholicum', 'Acido dehidrocolico [INN-Spanish]', 'Acide dehydrocholique [INN-French]', 'Acidum dehydrocholicum [INN-Latin]', 'NSC 8796', 'EINECS 201-335-7', 'BRN 3226734', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5beta)-', '5beta-Cholanic acid, 3,7,12-trioxo-', 'Dilahil', 'dehydocholic acid', '3,7,12-Trioxo-5-beta-cholan-24-oic acid', 'UNII-NH5000009I', 'Dehydro-CA', 'dehydrocholate-acid', 'NCGC00095777-01', 'Decholin (TN)', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5b)-', 'Prestwick_498', '5beta-Cholanic acid-3,5,12-trione', 'Cholan-24-oic acid, 3,7,12-trioxo-, (5-beta)-', 'Dehydrocholic acid [USP:INN:BAN:JAN]', '3,7,12-Trioxo-5beta-cholan-24-oicacid', 'Opera_ID_1391', 'Prestwick3_000123', '3,12-Trioxocholanic acid', '5beta-Cholan-24-oic acid, 3,7,12-trioxo-', '3,12-Triketocholanic acid', '5-beta-Cholan-24-oic acid, 3,7,12-trioxo-', 'SCHEMBL26391', 'BSPBio_000166', '4-10-00-03478 (Beilstein Handbook Reference)', 'MLS001424181', 'BPBio1_000184', 'CHEMBL514446', 'DEHYDROCHOLIC ACID [MI]', 'DEHYDROCHOLIC ACID [INN]', 'DEHYDROCHOLIC ACID [JAN]', 'NSC8796', 'DEHYDROCHOLIC ACID [VANDF]', 'HMS2052A11', 'HMS2095I08', 'HMS2235J07', 'HMS3712I08', 'DEHYDROCHOLIC ACID [MART.]', 'DEHYDROCHOLIC ACID [USP-RS]', 'DEHYDROCHOLIC ACID [WHO-DD]', 'HY-B1393', '3,7,12-Trioxo-24-cholanic acid', 'Purified dehydrocholic acid (JP17)', 'Tox21_111519', 'LMST04010106', 'PDSP2_000076', 's4562', '3,12-Trioxo-5.beta.-cholanic acid', 'Dehydrocholic acid (JP17/USP/INN)', 'Dehydrocholic acid, >=99.0% (T)', '3,12-Triketo-5.beta.-cholanic acid', 'AKOS024284359', 'Tox21_111519_1', '3,12-Triketo-5.beta.-cholanoic acid', '5.beta.-Cholanic acid,7,12-trioxo-', 'CCG-101103', 'CS-4902', 'DB11622', 'NC00353', '3,7,12-Trioxo-5.beta.-cholanic acid', '3,7,12-Trioxocholan-24-oic acid #', '3,7,12-Triketo-5.beta.-cholanic acid', 'NCGC00024025-03', 'NCGC00024025-05', '3,7,12-Triketo-5.beta.-cholanoic acid', '4-((1S,2S,7S,11S,10R,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0<2, 7>.0<11,15>]heptadec-14-yl)pentanoic acid', 'DEHYDROCHOLIC ACID [USP MONOGRAPH]', '5.beta.-Cholanic acid, 3,7,12-trioxo-', '3,12-Trioxo-5.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid,7,12-trioxo-', 'D0042', 'NS00004676', '3,7,12-Trioxo-5.beta.-cholan-24-oic acid', 'D01693', 'D94651', '3,7,12-Tri-keto-5.beta.-Cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3,7,12-trioxo-', 'EN300-7402612', 'Cholan-24-oic acid,7,12-trioxo-, (5.beta.)-', 'Q903387', 'SR-01000003022', 'SR-01000003022-3', 'W-104212', 'BRD-K90976994-001-02-1', '3,7,12-Trioxo-5beta-cholanic acid 5beta-Cholanic acid-3,5,12-trione', 'Dehydrocholic acid, United States Pharmacopeia (USP) Reference Standard', '(4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoicacid', 'dehydrocholic acid', 'Dehydrocholic acid', '81-23-2']	402.240624	4.073300000000003	both	mcedrug	pluskal_fda_drugs_5005_H21_id
WWYNJERNGUHSAO-XUDSTZEESA-N	WWYNJERNGUHSAO	C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	Levonorgestrel	['Levonorgestrel', 'norgestrel', '797-63-7', 'D-Norgestrel', 'Mirena', '(-)-Norgestrel', 'Levonova', 'Microval', 'Postinor', 'Plan B', 'NORPLANT', 'Jadelle', 'dl-Norgestrel', 'Follistrel', '18-Methylnorethisterone', 'Levonorgestrelum', '6533-00-2', 'D-(-)-Norgestrel', 'Ovrette', 'd(-)-Norgestrel', 'Norgestrelum', 'Levonelle', 'Neogest', 'Levonorgestrelum [INN-Latin]', 'Liletta', 'Methylnorethindrone', 'Fallback Solo', 'Monovar', 'Wy-5104', 'Ld norgestrel', 'Norgestrel-(-)-D', '17-Ethynyl-18-methyl-19-nortestosterone', '17alpha-Ethynyl-18-homo-19-nortestosterone', '18-Methyl-17-alpha-ethynyl-19-nortestosterone', '13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one', '17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one', '17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol', '13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one', 'BAY86-5028', 'Norgestrel, (-)-', 'Norgestrel (-)-form', 'Norplant 2', '13beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one', 'Microlution', 'Ovranette', 'Triagynon', 'Triciclor', 'Microgyn', 'Microlut', '5W7SIA7YZW', 'Nordet', 'Trigoa', 'Wy 3707', 'Wy-3707', '17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one', '3J8Q1747Z2', 'NSC-744007', 'Microgynon CD', 'Microgest ED', 'Norplant II', '(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one', 'Logynon ED', 'Ovral-Lo', 'Levlen ED', 'Microgynon 21', 'Microgynon 28', 'Trinordiol 21', 'Trinordiol 28', 'MLS000069491', 'CHEBI:6443', 'Minivlar 30', 'Monofeme 28', 'Neogynon 21', 'Nordette 21', 'Nordette 28', 'Stediril 30', 'Trifeme 28', 'DTXSID3036496', 'DTXSID3047477', 'OVRAL COMPONENT NORGESTREL', 'Preven', 'Levora-21', 'Levora-28', 'Microgynon 30 ED', 'Tri-Levlen 21', '17-alpha-Ethynyl-13-ethyl-19-nortestosterone', 'Rigevidon 21+7', 'FH 122-A', 'FH-122A', 'NorLevo', 'alpha-Norgestrel', '13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one', 'SH 850', 'Triquilar ED', 'CRYSELLE COMPONENT NORGESTREL', 'NORGESTREL COMPONENT OF OVRAL', 'MFCD00199013', 'LD norgestrel [French]', 'Triphasil 21', 'Triphasil 28', 'NORGESTREL COMPONENT OF CRYSELLE', 'SH 70850', 'NCGC00159349-02', 'Norgestrelum [INN-Latin]', '13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one', 'SMR000059117', 'Levonorgestrel implants', 'E-Gen-C', 'Norgestrel [Progestins]', 'NORGESTREL (MART.)', 'NORGESTREL [MART.]', 'Ovoplex 30-150', 'NORGESTREL (USP-RS)', 'NORGESTREL [USP-RS]', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'DTXCID1016496', 'NORGESTREL (EP MONOGRAPH)', 'NORGESTREL [EP MONOGRAPH]', 'Microluton', 'Levogel', 'Levosert', 'NORGESTREL (USP MONOGRAPH)', 'NORGESTREL [USP MONOGRAPH]', 'Skyla', '13-ethyl-17alpha-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one', 'Next choice', 'DL Norgestrel', 'SH-850', 'NSC-757251', 'Norplant System in Plastic Container', 'Plan B One Step', 'Plan B One-Step', 'Norplant (TN)', 'SH-70850', 'rel-(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one', 'Ovrette (TN)', 'Mirena (TN)', 'CCRIS 6525', 'CCRIS 9033', 'Levonorgestrel (Levonelle)', 'HSDB 3595', 'HSDB 6483', 'LNG-IUS', '17alpha-Ethynyl-13-ethyl-19-nortestosterone', 'EINECS 212-349-8', 'EINECS 229-433-5', 'UNII-5W7SIA7YZW', 'CHEBI:7630', 'BRN 2391114', '13-Ethyl-17alpha-ethynylgon-4-en-17beta-ol-3-one', '18,19-Dinor-4-pregnen-20-yn-3-one', 'Kyleena', 'dl-13-beta-Ethyl-17-alpha-ethynyl-19-nortestosterone', '19-Nortestosterone, 17-ethynyl-18-methyl-', 'Levonorgestrel (JAN/USP/INN)', 'UNII-3J8Q1747Z2', '1lhv', 'Oral levonorgestrel', 'CAS-797-63-7', 'LNG', 'Prestwick_109', '(+-)-Norgestrel', '18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-(+-)-', '(-)-Levonorgestrel', 'Levonorgestrel [USAN:USP:INN:BAN]', 'OPILL', 'Levonorgestrel implant', 'Skyla (TN)', 'Norgestrel [USAN:USP:INN:BAN:JAN]', 'BAY 86-5028', 'NORGESTREL [MI]', 'Opera_ID_552', 'Levonorgestrel(Levonelle)', 'NORGESTREL [INN]', 'NORGESTREL [JAN]', 'dl-13-beta-Ethyl-17-alpha-ethynyl-17-beta-hydroxygon-4-en-3-one', 'Prestwick0_000773', 'Prestwick1_000773', 'Prestwick2_000773', 'Prestwick3_000773', 'NORGESTREL [HSDB]', 'NORGESTREL [USAN]', 'Intrauterine levonorgestrel', '17-beta-Hydroxy-18-methyl-19-nor-17-alpha-pregn-4-en-20-yn-3-one', '17alpha-Ethynyl-18-homo-19-nor-testosterone', 'NORGESTREL [VANDF]', '(+-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one', '(-)-Norgestrel, 98%', '18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-(-)-', 'CHEMBL1389', 'LEVONORGESTREL [INN]', 'LEVONORGESTREL [JAN]', 'NORGESTREL [WHO-DD]', 'BIDD:PXR0194', 'SCHEMBL27597', 'BSPBio_000846', 'LEVONORGESTREL [HSDB]', 'LEVONORGESTREL [USAN]', 'MLS000759484', 'MLS001074069', 'MLS001423967', 'LEVONORGESTREL [VANDF]', 'SPBio_002785', 'LEVONORGESTREL [MART.]', '13-Ethyl-17alpha-ethynyl-17-hydroxygon-4-en-3-one', 'BPBio1_000932', 'GTPL2881', 'Norgestrel (JP17/USP/INN)', 'LEVONORGESTREL [USP-RS]', 'LEVONORGESTREL [WHO-DD]', 'LEVONORGESTREL [WHO-IP]', 'NORGESTREL [ORANGE BOOK]', 'CHEBI:50901', '17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one', 'IMPLANT WITH LEVONORGESTREL', 'DTXCID401079284', 'HMS1570K08', 'HMS2051M08', 'HMS2090O06', 'HMS2097K08', 'HMS2232H06', 'HMS2232K12', 'HMS3649J10', 'HMS3714K08', 'HMS3886K18', 'AMY40476', 'HY-B0257', 'NORGESTREL (-)-FORM [MI]', 'LEVONORGESTREL [ORANGE BOOK]', 'Tox21_111593', 'Tox21_202872', 'Tox21_303623', 'Tox21_303658', 'BDBM50410522', 'LEVONORGESTREL [EP MONOGRAPH]', 'LEVONORGESTREL [USP IMPURITY]', 'LMST02030119', 'NSC744007', 's1727', 's5709', 'ALESSE COMPONENT LEVONORGESTREL', 'AVIANE COMPONENT LEVONORGESTREL', 'D(-)-Norgestrel, analytical standard', 'D-(-)-Norgestrel beta-D-Glucuronide', 'LEVONORGESTREL [USP MONOGRAPH]', 'LEVORA COMPONENT LEVONORGESTREL', 'LYBREL COMPONENT LEVONORGESTREL', 'PORTIA COMPONENT LEVONORGESTREL', 'PREVEN COMPONENT LEVONORGESTREL', 'TWIRLA COMPONENT LEVONORGESTREL', 'VIENVA COMPONENT LEVONORGESTREL', '18,19-Dinor-17-alpha-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-', 'AKOS015894913', 'KURVELO COMPONENT LEVONORGESTREL', 'KYLEENA COMPONENT LEVONORGESTREL', 'LESSINA COMPONENT LEVONORGESTREL', 'LEVLITE COMPONENT LEVONORGESTREL', 'MYZILRA COMPONENT LEVONORGESTREL', 'PLASTIC IUD WITH LEVONORGESTREL', 'Tox21_111593_1', 'TRIVORA COMPONENT LEVONORGESTREL', 'BCP9000852', 'CCG-100853', 'DB00367', 'Levonorgestrel for system suitability 1', 'Levonorgestrel for system suitability 2', 'LEVONORGESTRELUM [WHO-IP LATIN]', 'NC00103', 'NSC 744007', 'NSC 757251', 'NSC 759653', '18,19-Dinor-17-alpha-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (+-)-', 'ALTAVERA COMPONENT LEVONORGESTREL', 'ELIFEMME COMPONENT LEVONORGESTREL', 'ENPRESSE COMPONENT LEVONORGESTREL', 'LEVONEST COMPONENT LEVONORGESTREL', 'MARLISSA COMPONENT LEVONORGESTREL', 'NORDETTE COMPONENT LEVONORGESTREL', 'ORSYTHIA COMPONENT LEVONORGESTREL', 'QUASENSE COMPONENT LEVONORGESTREL', 'SETLAKIN COMPONENT LEVONORGESTREL', '[18,(17.alpha.)-(-)-]', 'AFIRMELLE COMPONENT LEVONORGESTREL', 'INTROVALE COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF ALESSE', 'LEVONORGESTREL COMPONENT OF LYBREL', 'LEVONORGESTREL COMPONENT OF PREVEN', 'LEVONORGESTREL COMPONENT OF TWIRLA', 'NCGC00159349-03', 'NCGC00159349-05', 'NCGC00256735-01', 'NCGC00257283-01', 'NCGC00260418-01', 'QUARTETTE COMPONENT LEVONORGESTREL', 'SEASONALE COMPONENT LEVONORGESTREL', 'TRIPHASIL COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF KYLEENA', 'LEVONORGESTREL COMPONENT OF LEVLITE', 'SEASONIQUE COMPONENT LEVONORGESTREL', 'SMR000653526', 'CAS-6533-00-2', 'CLIMARA PRO COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF ALTAVERA', 'LEVONORGESTREL COMPONENT OF LEVONEST', 'LEVONORGESTREL COMPONENT OF QUASENSE', 'LEVONORGESTREL COMPONENT OF SETLAKIN', 'LEVONORGESTREL COMPONENT OF INTROVALE', 'LEVONORGESTREL COMPONENT OF SEASONALE', 'LOSEASONIQUE COMPONENT LEVONORGESTREL', 'LEVONORGESTREL COMPONENT OF SEASONIQUE', 'N0889', 'NORGESTIMATE IMPURITY B [EP IMPURITY]', 'NS00002177', 'NS00067059', 'Levonorgestrel 100 microg/mL in Acetonitrile', 'LEVONORGESTREL COMPONENT OF CLIMARA PRO', 'C08149', 'C08153', 'D00950', 'D00954', 'EN300-122613', 'L-4455', 'LEVONORGESTREL COMPONENT OF LOSEASONIQUE', 'OPCICON ONE-STEP COMPONENT LEVONORGESTREL', 'Q416950', 'SR-01000759218', 'SR-01000946725', '(-)-17alpha-Ethynyl-18-methyl-19-nortestosterone', 'LEVONORGESTREL COMPONENT OF OPCICON ONE-STEP', 'SR-01000759218-5', 'SR-01000946725-1', 'BRD-K35189033-001-03-0', '13-ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one', 'Z1544404028', '13beta-ethyl-17alpha-ethynyl-17-hydroxy-gon-4-en-3-one', '(17?)-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-yn-3-one', '13beta-ethyl-17alpha-ethynyl-17beta-hydroxy-gon-4-en-3-one', 'Levonorgestrel, British Pharmacopoeia (BP) Reference Standard', 'Levonorgestrel, European Pharmacopoeia (EP) Reference Standard', '18,19-Dinor-13beta-ethyl-17beta-hydroxy-4-pregnen-20-yn-3-one', 'Levonorgestrel, United States Pharmacopeia (USP) Reference Standard', '(-)-18,19-Dinor-13beta-ethyl-17beta-hydroxy-4-pregnen-20-yn-3-one', '(17alpha)-dl-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yn-3- one', '[(-)-13-ethyl-17-hydroxy-18,19-dinor-17a-pregn-4-en-20-yn-3-one', 'dl-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20- yn-3-one', '(+/-)-13-ETHYL-17-HYDROXY-18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-3-ONE', '(+/-)-13-ETHYL-17-HYDROXY-18,19-DINOR-17alpha-PREGN-4-EN-20-YN-3-ONE', '(-)-13-ETHYL-17-HYDROXY-18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-3-ONE', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, (17.ALPHA.)-(+/-)-', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, (17.ALPHA.)-(-)-', '18,19-DINORPREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-, (17alpha)-(+/-)-', 'Levonorgestrel for system suitability 2, European Pharmacopoeia (EP) Reference Standard', 'Levonorgestrel, Pharmaceutical Secondary Standard; Certified Reference Material', '(1R,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy- 1,2,6,7,8,9,10,11,12,13,14,15,16, 17- tetradecahydrocyclopenta[a] phenanthren-3-one', '(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)', 'Levonorgestrel', 'Levonorgestrel', '797-63-7']	312.20893	3.882600000000004	positive	mcedrug	pluskal_fda_drugs_5005_H22_id
OIRDTQYFTABQOQ-UHTZMRCNSA-N	OIRDTQYFTABQOQ	Nc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1	Vidarabine	['Vidarabine', '5536-17-4', 'Adenine arabinoside', 'Ara-A', 'Vira-A', 'Arabinosyladenine', 'Spongoadenosine', 'Araadenosine', '9-beta-D-Arabinofuranosyladenine', 'Arasena-A', 'Vidarabine anhydrous', 'Arabinosyl adenine', 'Arabinoside adenine', '(2R,3S,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Vidarabin', 'Vidarabine [INN]', '9beta-D-Arabinofuranosyladenine', 'NSC-404241', 'araA', '9-BETA-D-ARABINOFURANOSYL-ADENINE', 'Vira ATM', '9-beta-D-arabinofuranosyl-9H-purin-6-amine', '6-Amino-9-b-D-arabinofuranosylpurine', 'Vidarabine, anhydrous', 'Adenine 9-beta-D-arabinofuranoside', 'Vidarabine (Vira-A)', 'Adenine 9-beta;-D-arabinofuranoside', 'Vidarabine (JAN)', 'CI-673', '2-(6-Amino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', '3XQD2MEW34', 'CHEMBL1090', '(2R,3S,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Adenine-beta-D-arabinofuranoside', 'CHEBI:45327', '9-(beta-D-Arabinofuranosyl)adenine', '9H-Purin-6-amine, 9-.beta.-D-arabinofuranosyl-', 'NSC-247519', 'NSC-757383', 'Vidarabina [DCIT]', 'Vidarabinum', 'Vidarabina', 'CI 673', 'RAB', 'Vidarabine (monohydrate)', '9-beta-Arabinoadenosine', 'beta-D-Arabinosyladenine', 'Vidarabinum [INN-Latin]', '(+)-Cyclaradine', 'Vira A', 'SMR000471872', 'beta-D-Arabinofuranosyladenine', 'CCRIS 3383', 'Armes (TN)', 'Adenine beta-D-arabinofuranoside', 'HSDB 6514', 'Adenine-9-beta-D-arabinofuranoside', 'Adenine, 9beta-D-arabinofuranosyl-', 'EINECS 226-893-9', '9H-Purin-6-amine, 9-beta-D-arabinofuranosyl-', 'Adenine, 9-beta-D-arabinofuranosyl-', 'UNII-3XQD2MEW34', 'NSC 247519', 'BRN 0624881', '6-Amino-9-beta-D-arabinofuranosylpurine', 'AI3-52821', 'MFCD00065471', '9H-Purin-6-amine, 9beta-D-arabinofuranosyl-', '9-.beta.-D-Arabinofuranosyl-9H-purin-6-amine', 'Spectrum_001894', 'VIDARABINE [MI]', 'Spectrum2_001336', 'Spectrum3_000580', 'Spectrum4_000782', 'Spectrum5_001429', 'VIDARABINE [HSDB]', '(2R,3S,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'VIDARABINE [WHO-DD]', '9-b-d-arabinofuranosyladenine', 'BSPBio_002000', 'KBioGR_001224', 'KBioSS_002424', 'MLS001066352', 'MLS001333133', 'MLS001333134', 'DivK1c_000191', 'SCHEMBL110914', 'SPECTRUM1500609', 'SPBio_001491', '9-ss-D-Arabinofuranosyladenine', 'GTPL4806', '9-ss -D-Arabinofuranosyladenine', 'HMS500J13', 'KBio1_000191', 'KBio2_002418', 'KBio2_004986', 'KBio2_007554', 'KBio3_001500', 'Adenine 9-ss-D-arabinofuranoside', 'DTXSID80873976', '9-beta-D-arabinofuranosyl adenine', 'NINDS_000191', 'Adenine 9-ss -D-arabinofuranoside', 'HMS1921K05', 'HMS2090F06', 'HMS2092C16', 'HMS2230N24', 'HMS3259I08', 'HMS3714I18', 'Pharmakon1600-01500609', 'BCP27778', 'HY-B0277', 'BDBM50144936', 'CCG-39634', 'HG1001', 'NSC757383', 'PDSP1_001036', 'PDSP2_001020', 's1784', 'AKOS015919711', 'DB00194', 'DS-1755', 'NC00547', 'IDI1_000191', 'SMP1_000312', '9-(beta-D-arabinofuranosyl)-9H-adenine', '9--D-arabinofuranosyl-9H-purin-6-amine', '9H-adenin-9-yl beta-D-arabinofuranoside', 'NCGC00023673-08', 'NCGC00178869-01', '6-amino-9-(beta-D-arabinofuranosyl)purine', 'SBI-0051555.P002', 'Adenine 9-beta-D-arabinofuranoside, >=99%', 'NS00124064', 'SW199234-2', 'V0098', 'V0175', 'D06298', '9-.beta.-D-Arabinofuranosyl-9H-purine-6-amine', 'AB00430250-08', 'AB00430250-09', 'AB00430250_11', 'AB00430250_12', 'EN300-6477965', 'Q415107', 'SR-01000765435', 'SR-05000001737', 'SR-01000765435-2', 'SR-05000001737-1', 'Vidarabine, United States Pharmacopeia (USP) Reference Standard', '(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '24356-66-9', 'Vidarabine', 'Vidarabine (monohydrate)', '24356-66-9']	267.096754	-2.7890299999999995	both	mcedrug	pluskal_fda_drugs_5005_H22_id
YFKDCGWIINMRQY-UHFFFAOYSA-N	YFKDCGWIINMRQY	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc(S(=O)(=O)O)c2)cc1	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc(S(=O)(=O)O)c2)cc1	Isosulfan blue inner salt	['Isosulfan blue inner salt', '748080-29-7', 'UNII-NS6Q291771', 'NS6Q291771', 'DTXSID70225783', 'Ethanaminium, N-(4-((4-(diethylamino)phenyl)(2,5-disulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, inner salt', '2-((4-(Diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)-4-sulfobenzenesulfonate', '2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-4-sulfobenzenesulfonate', 'DTXCID00148274', 'Q27285030', '4-(alpha-(p-(diethylamino)phenyl)-(2,5-disulfobenzylidene)-2,5-cyclohexadien-1-ylidene)diethylammonium hydroxide inner salt, sodium salt', 'ISOSULFAN BLUE', '68238-36-8', 'Sulphan Blue', 'Isosulfan blue [USAN]', 'Sulfanblau', 'Disulphin Blau', 'Iso-sulfan blue', 'Patent blau V', 'LYMPHAZURIN', 'Sulphan blue 2,5-disulfophenyl isomer', 'Sodium 2-((4-(diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)benzene-1,4-disulfonate', 'UNII-39N9K8S2A4', 'DTXSID8057805', 'PATENTBLUEVIOLET', 'HSDB 8071', '39N9K8S2A4', 'P-4125', 'NSC-734902', 'DTXCID6031594', 'P-1888', 'MFCD00867653', 'NSC 734902', 'Ethanaminium, N-(4-((4-(diethylamino)phenyl)(2,5-disulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, hydroxide, inner salt, sodium salt', 'Isosulfan blue (USAN)', 'SODIUM 2-((4-(DIETHYLAMINO)PHENYL)(4-(DIETHYLIMINIO)CYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL)BENZENE-1,4-DISULPHONATE', 'Azul isosulfano', 'Bleu isosulfan', 'Blu isosulfan', 'Azul de isosulfan', 'P 1888', 'P 4125', 'Lymphazurin (TN)', '2,5-Disulfophenyl isomer', '(4-(alpha-(p-(Diethylamino)phenyl)-2,5-disulfobenzylidene)-2,5-cyclohexadien-1-ylidene)diethylammonium hydroxide, inner salt, sodium salt', 'ISOSULFAN BLUE [VANDF]', 'SCHEMBL3324345', 'CHEMBL1200859', 'ISOSULFAN BLUE [WHO-DD]', 'NLUFDZBOHMOBOE-UHFFFAOYSA-M', 'Tox21_113733', 'ISOSULFAN BLUE [ORANGE BOOK]', 'AKOS015904521', 'FD10698', 'NCGC00253597-01', 'SY238240', 'CAS-68238-36-8', 'D04634', 'SULPHAN BLUE 2,5-DISULFOPHENYL ISOMER [MI]', '(4-(.ALPHA.-(P-(DIETHYLAMINO)PHENYL)-2,5-DISULFOBENZYLIDENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)DIETHYLAMMONIUM HYDROXIDE, INNER SALT, SODIUM SALT', 'ETHANAMINIUM, N-(4-((4-(DIETHYLAMINO)PHENYL)(2,5-DISULFOPHENYL)METHYLENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)-N-ETHYL-, INNER SALT, SODIUM SALT', 'N-(4-((4-(diethylamino)phenyl)(2,5-disulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-ethanaminium hydroxide', 'sodium;2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate', 'Isosulfan blue inner salt', 'Isosulfan blue', '68238-36-8']	544.170179	3.398750000000001	both	mcedrug	pluskal_fda_drugs_5005_H22_id
FASDKYOPVNHBLU-ZETCQYMHSA-N	FASDKYOPVNHBLU	CCCNC1CCc2c(C1)sc(N)n2	CCCN[C@H]1CCc2c(C1)sc(N)n2	pramipexole	"['pramipexole', '104632-26-0', '(-)-Pramipexole', 'Pramipexol', 'Mirapexin', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine', '(S)-Pramipexole', 'Sifrol', 'Pramipexolum', 'SUD919CL2Y', 'Mirapex', 'U-98528E', 'Oprymea', 'Pramipexolum [Latin]', 'SND 919', '(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole', '(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'SUD 919CL2Y', 'SUD-919CL2Y', 'UNII-83619PEU5T', 'CHEBI:8356', 'SND-919', 'DTXSID6023496', '83619PEU5T', 'NSC-760426', 'PRAMIPEXOLE HCl', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-', 'CHEMBL301265', 'DTXCID203496', 'HSDB 8253', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (S)-', 'EC 600-593-1', '(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'Pramipexolum (Latin)', 'NSC 760426', 'PRAMIPEXOLE HYDROCHLORIDE', 'NCGC00167441-01', '(s)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole', 'Pramipexol [Spanish]', 'SND-919CL2Y', '556801-24-2', 'SMR000449298', 'CAS-104632-26-0', 'SR-01000763219', 'Pramipexole (USAN/INN)', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine', '2-amino-4,5,6,7-tetrahydro-6-propylaminobenzothiazole', 'Pramipexole [USAN:INN:BAN]', 'MFCD00869076', '(-) Pramipexole', 'Pramipexole (Mirapex)', 'Spectrum_001838', '111GE001', 'SpecPlus_000820', 'PRAMIPEXOLE [MI]', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6S)-', 'Spectrum5_001453', 'PRAMIPEXOLE [INN]', 'PRAMIPEXOLE [USAN]', 'PRAMIPEXOLE [VANDF]', 'SCHEMBL35376', 'GTPL953', 'KBioSS_002343', 'PRAMIPEXOLE [WHO-DD]', 'MLS000758250', 'MLS001423952', 'BIDD:GT0250', 'DivK1c_006916', 'KBio1_001860', 'KBio2_002340', 'KBio2_004908', 'KBio2_007476', '4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', 'CTC-501', 'N04BC05', 'FASDKYOPVNHBLU-ZETCQYMHSA-N', '(s)-4,5,6,7-tetrahydro-n6-propyl-2,6-benzothiazolediamine', 'HMS2051A21', 'HMS2090C15', 'HMS2232B03', 'HMS3884L19', '(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole', 'AMY10837', 'HY-B0410', 'Tox21_112445', 'BDBM50116766', 'CX1349', 's2460', 'AKOS016843188', 'Tox21_112445_1', 'CCG-100823', 'DB00413', 'NC00073', 'NCGC00167441-02', 'NCGC00167441-03', 'NCGC00167441-10', 'DS-14807', 'NS00098767', 'P2879', 'SW197453-4', 'D05575', 'EN300-150086', 'AB00053772-12', 'AB00053772-13', 'AB00053772_14', 'AB00053772_16', 'A801025', 'A901248', 'Q421304', 'J-001211', 'SR-01000763219-5', 'SR-01000763219-6', '(6S)-4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', ""(6S)-N'-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine"", '(s)-(-)-2-amino-6-n-propylamino-4,5,6,7-tetrahydrobenzothiazole', '(S)-N 6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', ""N'-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine; (S)-2-Amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine"", 'pramipexole', 'Pramipexole', '104632-26-0']"	211.114319	1.09217	positive	mcedrug	pluskal_fda_drugs_5005_H22_id
ALEXXDVDDISNDU-JZYPGELDSA-N	ALEXXDVDDISNDU	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	hydrocortisone acetate	['hydrocortisone acetate', '50-03-3', 'Cortisol 21-acetate', 'Hydrocortisone 21-acetate', 'Cortell', 'Cortifoam', 'Cortef acetate', 'Cortisol acetate', 'Lanacort', 'Hydrocortisat', 'Hydrocortistab', 'Abbocort', 'Bambicort', 'Biocortar', 'Chemysone', 'Cortacream', 'Hydrosone', 'Pabracort', 'Resicort', 'Cortaid', 'Cortes', 'Dricort', 'Mysone', 'Cortril acetate', 'Aceto-cort', 'Micort-hc', 'Berlison F', 'Hycortole acetate', 'Collusul-HC', 'Hysone-A', 'Carmol HC', 'Hemsol-HC', 'Orabase HCA', 'Hydrin-2', 'Compound F acetate', 'Epifoam', 'Lenirit', 'Sintotrat', 'Velopural', 'Cortril acetate-AS', 'Wycort', 'Isopto-Hydrocortisone', 'Acetate-AS', 'Eye-Cort', 'Hydroxycorticosterone acetate', 'Glycocortison', 'Hydrocortison', 'Hydrocortone acetate', 'Idrocortigamma', 'Sagittacortin', 'Alfacorton', 'Allocort', 'Berlison', 'Cortiderm', 'Cortidro', 'Cortiform', 'Cortimycine', 'Cortioftal', 'Derminovag', 'Fenitral', 'Hipokort', 'Hydrison', 'Idrocort', 'Iracetisone', 'Medithane', 'Ophticor', 'Pannocort', 'Sanadermil', 'Supralef', 'Urecortyn', 'Cortic', 'Ebenol', 'Hyderm', 'Latimit', 'Corti', 'Efzem', 'Korti', 'Paro', 'Posterine Corte', 'Siguent Hycor', 'Acepolcort-H', 'Crema transcutan', 'Ekzemsalbe F', 'Corti Selbe', 'Hydrosone-A', 'Cortisol, 21-acetate', 'Anusol-HC', 'Hydriocort von ct', 'Squibb-HC', 'Hycor Eye Oitment', 'Soenol Hydrocortison', 'Hydrocortison Streuli', 'Idrocortisone Acetano', 'Colifoam', 'Hydrocal', 'Dermosa hidrocortisona', 'Ala scalp', 'Oft Cusi Hidrocortisona', 'U-CORT', '17-Hydroxycorticosterone-21-acetate', 'NSC 741', 'NSC-741', '21-O-acetylcortisol', '17-alpha-Hydroxycorticosterone acetate', 'Hydro-Adreson [inj.]', 'CHEBI:17609', 'Corticosterone, 17-hydroxy-, 21-acetate', 'EINECS 200-004-4', 'Hydrocortisoni acetas', 'UNII-3X7931PO74', 'AI3-26389', 'MFCD00037714', '3X7931PO74', '11-beta,17-alpha-Dihydroxy-21-acetoxypregesterone', 'MLS000069734', '17-Hydroxycorticosterone acetate', '21-Acetoxy-11-beta,17-alpha-dihydroxypregn-4-ene-3,20-dione', 'Pregn-4-ene-3,20-dione, 11beta,17,21-trihydroxy-, 21-acetate', 'EC 200-004-4', 'Pregn-4-ene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-acetate', 'Pregn-4-ene-3,20-dione, 21-(acetoxy)-11,17-dihydroxy-, (11-beta)-', 'Hydrocortisone acetate [USP:BAN:JAN]', '17.alpha.-Hydroxycorticosterone acetate', 'Hydro-Adreson (inj.)', 'SMR000058178', '17.alpha.-Hydrocorticosterone-21-acetate', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11beta)-', 'U-CORT COMPONENT HYDROCORTISONE ACETATE', 'EPIFOAM COMPONENT HYDROCORTISONE ACETATE', 'Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-', 'PRAMOSONE COMPONENT HYDROCORTISONE ACETATE', 'CARMOL HC COMPONENT HYDROCORTISONE ACETATE', 'COR-OTICIN COMPONENT HYDROCORTISONE ACETATE', 'HYDROCORTISONE ACETATE COMPONENT OF EPIFOAM', 'HYDROCORTISONE ACETATE COMPONENT OF U-CORT', 'NEO-CORTEF COMPONENT HYDROCORTISONE ACETATE', 'OPHTHOCORT COMPONENT HYDROCORTISONE ACETATE', 'COLY-MYCIN S COMPONENT HYDROCORTISONE ACETATE', 'HYDROCORTISONE ACETATE COMPONENT OF CARMOL HC', 'HYDROCORTISONE ACETATE COMPONENT OF COR-OTICIN', 'HYDROCORTISONE ACETATE COMPONENT OF NEO-CORTEF', 'HYDROCORTISONE ACETATE COMPONENT OF OPHTHOCORT', 'HYDROCORTISONE ACETATE COMPONENT OF PRAMOSONE', 'PROCTOFOAM HC COMPONENT HYDROCORTISONE ACETATE', 'TERRA-CORTRIL COMPONENT HYDROCORTISONE ACETATE', 'HYDROCORTISONE ACETATE COMPONENT OF COLY-MYCIN S', 'HYDROCORTISONE ACETATE COMPONENT OF PROCTOFOAM HC', 'HYDROCORTISONE ACETATE COMPONENT OF TERRA-CORTRIL', '11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate', 'Bacicoline', '11beta,17,21-trihydroxypregn-4-ene-3,20-dione, 21-acetate', '11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione 21-acetate', 'CHLOROMYCETIN HYDROCORTISONE COMPONENT HYDROCORTISONE ACETATE', 'Corticaine Cream', 'HYDROCORTISONE ACETATE COMPONENT OF CHLOROMYCETIN HYDROCORTISONE', 'Clear-Aid', 'Cortisporin Cream', 'HYDROCORTISONE ACETATE (MART.)', 'HYDROCORTISONE ACETATE [MART.]', '53187-58-9', 'HYDROCORTISONE ACETATE (USP-RS)', 'Hydrocortisone acetate (USP:BAN:JAN)', 'HYDROCORTISONE ACETATE [USP-RS]', 'SMR000653536', 'HYDROCORTISONE ACETATE (EP IMPURITY)', 'HYDROCORTISONE ACETATE [EP IMPURITY]', 'HYDROCORTISONE ACETATE (EP MONOGRAPH)', 'HYDROCORTISONE ACETATE [EP MONOGRAPH]', 'HYDROCORTISONE ACETATE (USP MONOGRAPH)', 'HYDROCORTISONE ACETATE [USP MONOGRAPH]', 'HYDROCORTISONE IMPURITY C (EP IMPURITY)', 'HYDROCORTISONE IMPURITY C [EP IMPURITY]', 'Hydrocortisone-21-acetate', 'DTXCID0028612', '21-(Acetyloxy)-11,17-dihydroxypregn-4-ene-3,20-dione', 'Colofoam', 'Cortucid', 'Efcolin', 'Cordes', 'Nucort', 'Roosin', 'Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, 21-acetate', 'ZCortUltra', 'Zee Hydrocream', 'Cortisil Mdx', 'Hepacort Plus', 'ZCort', 'Hair Sanity', 'Barquinol HC', 'Gentisone HC', 'Rectacort-HC', 'Fucidin H', 'Genticin HC', 'Hemmorex-HC', 'CaldeCORT', 'Gppe Foam Aero', 'Gppe Ear Susp', 'Gppe Eye Crm', 'Hc45 Hydrocort', 'Cortifoam (TN)', 'Poli-A', 'component of Protef', 'HairSanity Step 1', 'Xpect Hydrocortisone', 'Neomed Pharmaceutical', 'Protef (Salt/Mix)', 'hydrocortisone-acetate', 'Epifoam (Salt/Mix)', 'Chloromycetin Hydrocortisone Ophthalmic', 'Genuine Hydrocortisone', 'Mantadil (Salt/Mix)', 'Chloromycetin Hydrocort', 'Gadaderm Hydrocortisone', 'U-cort (TN)', 'CAREALL Hydrocortisone', 'Cortisol- 21-acetate', 'Bacicoline (Salt/Mix)', 'Neobacimyx (Salt/Mix)', 'component of Neo-Cortef', 'Clear-Aid (Salt/Mix)', 'Opera_ID_774', 'Vanicream HC Anti-Itch', 'Hydrocortisone (acetate)', 'Neo-Cortef (Salt/Mix)', 'Hydrocortisone Acetate 1%', 'Aftate Hydrocortisone Cream', 'Hc45', 'Terra-Cortril (Salt/Mix)', 'Immediate ComfortBioelements', 'Lidamantle-HC (Salt/Mix)', 'Thompson Hydrocortisone 1%', 'ProctoFoam-HC (Salt/Mix)', 'SCHEMBL7419', 'Proctocream-HC (Salt/Mix)', 'CHEMBL1091', 'DOG MX-HYDROCORTISONE', 'Ancalima Hydrocortisone Cream', 'Corticaine Cream (Salt/Mix)', 'MLS001076491', 'MLS002207225', 'MLS002548890', 'Cortisporin Cream (Salt/Mix)', 'Medi-First 1% Hydrocortisone', 'Medi-First Hydrocortisone 1%', 'American Safety and First Aid', 'Green Guard Hydrocortisone 1%', 'Hair SanityHair Sanity Part I', 'MEGxm0_000464', 'NSC741', 'Coly-Mycin S Otic (Salt/Mix)', 'MySimplePetLab Itchy Ear Relief', 'ACon0_000402', 'ACon1_000363', 'ADVANCED ANTI-ITCH THERAPY', 'DTXSID20962156', 'HMS2090M06', 'HMS2230H03', 'HMS2235G21', 'HMS3259E05', 'HMS3714D04', 'Medi-First Plus Hydrocortisone 1%', '42016-02-4', 'HY-B1183', 'Hydrocortisone acetate (JP17/USP)', 'HYDROCORTISONE ACETATE [JAN]', '17-Hydroxycorticosterone 21-acetate', 'BDBM50474607', 'HYDROCORTISONE ACETATE [INCI]', 'LMST02030093', 's5501', 'HYDROCORTISONE ACETATE [VANDF]', '17-Hydroxycorticosterone, 21-acetate', 'AKOS015919714', 'CAREALL HydrocortisoneMaximum Strength', 'PREDNISOLONE ACETATE IMPURITY A', 'CCG-220891', 'CS-4792', 'DB14539', 'HYDROCORTISONE ACETATE [WHO-DD]', 'HYDROCORTISONE ACETATE [WHO-IP]', 'KS-1070', 'NC00457', 'HYDROCORTISONE 21-ACETATE [MI]', 'NCGC00021277-03', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', 'HYDROCORTISONE ACETATE [GREEN BOOK]', 'HYDROCORTISONE ACETATE [ORANGE BOOK]', 'Hydrocortisone 21-acetate, >=98% (HPLC)', 'HYDROCORTISONI ACETAS [WHO-IP LATIN]', 'NS00008477', 'PREDNISOLONE ACETATE IMPURITY A [EP]', 'EN300-50291', 'Hydrocortisone acetate for peak identification', 'Hydrocortisone AcetateAntipruritic (Anti-Itch)', 'Anti-Itch Vulva Cream 1 Hydrocortisone Acetate', 'C02821', 'D00165', 'D97703', 'AB00430024-17', 'A827940', 'Biocorneum HC Advanced Scar Supervision Anti-itch', 'Chloromycetin Hydrocortisone Ophthalmic (Salt/Mix)', 'SR-01000000170', '11.beta.17.alpha.-Dihydroxy-21-acetoxypregesterone', 'BIOCORNEUM ADVANCED SCAR TREATMENT ANTI-ITCH', 'Hydrocortisone 21-acetate, Sigma Reference Standard', 'Q-201212', 'SR-01000000170-3', '11.beta.,17.alpha.-Dihydroxy-21-acetoxypregesterone', 'BRD-K11612998-001-01-6', 'Q27102474', '21-Acetoxy-4-pregnene-11beta,17alpha-diol-3,20-dione', 'Hydrocortisone 21-acetate, tested according to Ph.Eur.', 'PROMIKA ANTI-ITCH HYDROCORTISONEFOR CATS AND DOGS', 'Z600425184', '21-Acetoxy-11.beta.,17-dihydroxypregn-4-en-3,20-dione', '21-Acetoxy-11.beta.,17-dihydroxypregn-4-ene-3,20-dione', 'Hydrocortisone 21-acetate, meets USP testing specifications', 'Pregn-4-ene-3, 11.beta.,17,21-trihydroxy-, 21-acetate', 'Well and Good Relieve Itching and Soothe Skin Irritations', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-acetate', '4-Pregnene-11beta,17alpha,21-triol-3,20-dione 21-acetate', 'Hydrocortisone 21-acetate, VETRANAL(TM), analytical standard', 'HYDROCORTISONE SODIUM SUCCINATE IMPURITY B [EP IMPURITY]', 'Vagisil Anti-itch Creme Maximum Strength Sensitive Skin Formula', 'WLN: L E5 B666 OV MUTJ A CQ E FV1OV1 FQ -B&ACEF', '(11beta)-21-Acetyloxy)-11,17-dihydroxypregn-4-ene-3,20-dione', '21-Acetoxy-11.beta.,17.alpha.-dihydroxypregn-4-ene-3,20-dione', '21-Acetoxy-11.beta.17.alpha.-dihydroxypregn-4-ene-3,20-dione', 'Hydrocortisone 21-acetate, Antibiotic for Culture Media Use Only', 'HYDROCORTISONE HYDROGEN SUCCINATE IMPURITY B [EP IMPURITY]', 'Pregn-4-ene-3, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-', 'Pregn-4-ene-3,20-dione, 11.beta.,17,21-trihydroxy-, 21-acetate', '11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl acetate, (11.beta.)-', '11.beta.,17.alpha.,21-Trihydroxypregn-4-ene-3,20-dione 21-acetate', 'Hydrocortisone acetate, British Pharmacopoeia (BP) Reference Standard', 'Hydrocortisone acetate, European Pharmacopoeia (EP) Reference Standard', 'Hydrocortisone acetate, United States Pharmacopeia (USP) Reference Standard', 'Pregn-4-ene-3,20-dione, 21-(acetoxy)-11,17-dihydroxy-, (11-.beta.)-', 'Hydrocortisone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', '[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate', '2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', 'acetic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester', 'Hydrocortisone acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'hydrocortisone acetate', 'Hydrocortisone acetate', '50-03-3']	404.219889	2.3524000000000003	both	mcedrug	pluskal_fda_drugs_5005_H22_id
YASAKCUCGLMORW-UHFFFAOYSA-N	YASAKCUCGLMORW	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	rosiglitazone	['rosiglitazone', '122320-73-4', 'Avandia', 'Rosiglizole', '5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione', 'Brl-49653', 'Brl 49653', 'Rezult', 'BRL49653', 'Gaudil', 'Rosvel', 'TDZ 01', 'rosiglitazona', 'rosiglitazonum', 'Avandamet', 'Avandaryl', 'rosiglitazone (Avandia)', 'DTXSID7037131', 'C18H19N3O3S', 'CHEBI:50122', 'UNII-05V02F2KDG', 'NSC-758698', '05V02F2KDG', 'TDZ-01', 'HSDB 7555', '2,4-Thiazolidinedione, 5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-', '5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-2,4-thiazolidinedione', 'MFCD00871760', 'Rosigilitazone', '5-((4-(2-Methyl-2-(pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione-2-butenedioate', 'DTXCID5017131', '2,4-thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-', 'Rosiglitazone (INN)', 'NSC 758698', 'NCGC00095124-01', 'BRL 49653C', '5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione', '5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione', 'ROSIGLITAZONE [INN]', '5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione', '5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'ROSIGLITAZONE (IARC)', 'ROSIGLITAZONE [IARC]', 'ROSIGLITAZONE (MART.)', 'ROSIGLITAZONE [MART.]', '5-[4-[2-[Methyl(2-pyridyl)amino]ethoxy]benzyl]thiazolidine-2,4-dione', 'Rosiglitazone [INN:BAN]', '5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione', '5-(4-(2-(N-METHYL-N-(2-PYRIDINYL)AMINO)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE', 'CAS-122320-73-4', 'SR-01000763023', 'Rosiglitazon', 'Rosigltazone', 'Rosi', 'Rosiglitazone base', '5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione', 'RGZ', 'Gaudil (TN)', 'Rosiglitazone- Bio-X', 'Spectrum_001703', '1217260-35-9', 'Spectrum2_001241', 'Spectrum3_000997', 'Spectrum4_001125', 'Spectrum5_001464', 'ROSIGLITAZONE [MI]', 'SCHEMBL5169', 'Dioxopromethazinehydrochloride', 'ROSIGLITAZONE [HSDB]', 'BSPBio_002693', 'KBioGR_001609', 'KBioSS_002183', 'ROSIGLITAZONE [VANDF]', 'SPECTRUM1504263', 'SPBio_001142', 'ROSIGLITAZONE [WHO-DD]', 'GTPL1056', 'ROSIGLITAZONE [EMA EPAR]', 'SCHEMBL14383595', 'KBio2_002183', 'KBio2_004751', 'KBio2_007319', 'KBio3_001913', 'A10BG02', 'Rosiglitazone, >=98% (HPLC)', 'HMS1922J11', 'HMS2094O13', 'HMS3649G08', 'HMS3656K16', 'HMS3744M11', 'HMS3871L03', 'HMS3884N08', 'Pharmakon1600-01504263', 'BCP03047', 'Tox21_111434', 'BDBM50030474', 'CCG-39102', 'HB2556', 'NSC758698', 'AKOS015894872', 'Tox21_111434_1', 'AC-3459', 'BCP9000017', 'CS-1088', 'DB00412', 'SB17326', 'NCGC00095124-02', 'NCGC00095124-03', 'NCGC00095124-04', 'NCGC00095124-05', 'NCGC00095124-06', 'NCGC00095124-08', 'BR164372', 'HY-17386', 'SY031184', 'BCP0726000232', 'FT-0602578', 'NS00008920', 'R0106', 'S2556', 'SW197573-6', '6P-065', 'D08491', 'S00306', 'AB00698473-15', 'AB00698473-17', 'AB00698473-18', 'AB00698473-19', 'AB00698473_20', 'AB00698473_21', 'AB00698473_22', 'AB00698473_23', 'Q424771', 'Q-201681', 'SR-01000763023-5', 'SR-01000763023-6', 'BRD-A97437073-001-02-3', 'BRD-A97437073-001-03-1', 'BRD-A97437073-001-04-9', 'SR-01000763023-12', '(+-)-5-(p-(2-(methyl-2-pyridylamino)ethoxy)benzyl)-2,4-thiazolidinedione', '(RS)-5-{4-[2-(Methyl-2-pyridylamino)ethoxy]benzyl}-2,4-thiazolidinedion', '5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)-benzyl)thiazolidine-2,4-dione', '5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4dione', 'IDMB (1uM BRL49653, 1uM Dexamethasone, 0.5uM IBMX, 10ug/mL Insulin)', '(+/-)-5-[p-[2-(methyl-2-pyridylamino)ethoxy]benzyl]-2,4-thiazolidinedione', '2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]- (9CI)', '5-[[4-[2-(methyl-(2-pyridyl)amino)ethoxy]phenyl]methyl] thiazolidine-2,4-dione', '5-[[4-[2-(methyl-2-pyridinylamino) ethoxy]phenyl]methyl]-2,4-thiazolidinedione', '5-[[4-[2-(Methyl-2-pyridinylamino)e thoxy]phenyl]methyl]-2,4-thiazolidinedione', '5-[[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '5-[4-[2-(N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl] thiazolidine-2,4-dione', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino]ethoxy]phenyl methyl]thiazolidine-2,4-dione', 'Rosiglitazone maleate', '155141-29-0', 'Rosiglitazone XR', 'Rosiglitazone (maleate)', 'Rosiglitazone Maleate [USAN]', 'BRL-49653C', 'Rosiglitzazone maleate', 'BRL-49653-C', 'NSC-717764', 'UNII-KX2339DP44', '5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione maleate', 'DTXSID2023569', 'KX2339DP44', 'CHEBI:8892', 'DTXCID703569', 'NSC717764', 'NSC 717764', '(2Z)-but-2-enedioic acid; 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-, (2Z)-2-butenedioate (1:1)', 'Nyracta', 'Venvia', 'ROSIGLITAZONE MALEATE (MART.)', 'ROSIGLITAZONE MALEATE [MART.]', 'ROSIGLITAZONE MALEATE (USP-RS)', 'ROSIGLITAZONE MALEATE [USP-RS]', 'BRL 49653-C', '(+/-)-5-(P-(2-(METHYL-2-PYRIDYLAMINO)ETHOXY)BENZYL)-2,4-THIAZOLIDINEDIONE MALEATE (1:1)', '(Z)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-, (2Z)-2-butenedioate (1:1)', '5-((4-(2-(N-METHYL-N-2-PYRIDYLAMINO)ETHOXY)PHENYL)METHYL)THIAZOLIDINE-2,4-DIONE MALEATE', '5-[[4-[2-[Methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione maleate', 'SMR000471612', 'Avandia (TN)', 'ROSIGLITAZONE MALEATE (USP MONOGRAPH)', 'ROSIGLITAZONE MALEATE [USP MONOGRAPH]', '5-[4-[2-(N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione maleate', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione maleate', 'Rosiglitazonemaleate', '(+-)-5-(p-(2-(Methyl-2-pyridylamino)ethoxy)benzyl)-2,4-thiazolidinedione maleate (1:1)', 'CHEMBL843', 'SCHEMBL19023', 'Rosiglitazone maleate- Bio-X', 'MLS001306472', 'MLS001401426', 'Rosiglitazone maleate (JAN/USP)', 'SUFUKZSWUHZXAV-BTJKTKAUSA-N', 'HMS2051B11', 'HMS2233I10', 'HMS3884H04', 'ROSIGLITAZONE MALEATE [MI]', 'ROSIGLITAZONE MALEATE [JAN]', 'Tox21_302367', 'AC-737', 'HB4140', 'MFCD03427306', 'ROSIGLITAZONE MALEATE [VANDF]', 's2505', 'AKOS015961534', 'ROSIGLITAZONE MALEATE [WHO-DD]', 'CCG-100943', 'CCG-208126', 'CS-1692', 'KS-5027', 'NC00193', 'NCGC00255233-01', '5-{[4-({2-[methyl(pyridin-2-yl)amino]ethyl}oxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione (2Z)-but-2-enedioate', 'BR164376', 'HY-14600', 'ROSIGLITAZONE MALEATE [ORANGE BOOK]', 'CAS-155141-29-0', 'NS00076223', 'SW197573-4', 'D00596', 'EN300-1692904', 'A809615', 'Q27888042', '2, 5-[[4-[2-(methyl-2-pyridinylamino) ethoxy]phenyl]methyl]-, (2Z)-2-butenedioate (1:1)', '5-(p-(2-(Methyl-2-pyridylamino)ethoxy)benzyl)-2,4-thiazolidinedione monomaleate', '5-[4-[2-[N-methyl-N-(2-pyridyl)amino]ethoxy]phenyl methyl]thiazolidine-2,4-dione maleate', '5-{4-[2-(Methylpyridin-2-ylamino)ethoxy]benzyl}thiazolidine-2,4-dione maleate', '(+/-)-5-((4-(2-(Methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione, (Z)-2-Butenedioate (1:1)', '(Z)-but-2-enedioate;2-[4-[(2,4-dioxo-1,3-thiazolidin-3-ium-5-yl)methyl]phenoxy]ethyl-methyl-pyridin-2-ylazanium', 'rosiglitazone', 'Rosiglitazone (maleate)', '155141-29-0']	357.114712	1.5931699999999995	both	mcedrug	pluskal_fda_drugs_5005_H22_id
FFTVPQUHLQBXQZ-KVUCHLLUSA-N	FFTVPQUHLQBXQZ	CN(C)c1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)cc1	CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1	minocycline	['minocycline', '10118-90-8', 'Minocyclin', 'Minociclina', 'Dynacin', 'Minocin', 'Minomycin', 'CL 59806', 'MINO', 'Minocyn', '7-Dimethylamino-6-demethyl-6-deoxytetracycline', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', 'CHEBI:50694', 'FYY3R43WGO', 'Tri-minocycline', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', 'Minocyclinum', 'DTXSID1045033', 'Minocyclinum [INN-Latin]', 'NCGC00183044-01', 'Borymycin', 'Minociclina [INN-Spanish]', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'MIY', 'minociclinum', 'Minocline', 'Minoz', 'HSDB 3130', 'NSC-141993', 'Minocin (Hydrochloride)', 'Vectrin (Hydrochloride)', 'UNII-FYY3R43WGO', 'Minocycline (USAN/INN)', 'BRN 3077644', 'Lactoferrin B & Minocycline', 'Lactoferrin H & Minocycline', 'Minocycline [USAN:INN:BAN]', 'SR-05000001675', '(minocycline)', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', 'NSC141993', 'Spectrum_000967', 'MINOCYCLINE [MI]', 'Prestwick0_000315', 'Prestwick1_000315', 'Prestwick2_000315', 'Spectrum2_001047', 'Spectrum3_000508', 'Spectrum4_000062', 'Spectrum5_001293', 'MINOCYCLINE [INN]', 'MINOCYCLINE [HSDB]', 'MINOCYCLINE [USAN]', 'MINOCYCLINE [VANDF]', 'SCHEMBL4042', 'CHEMBL1434', 'MINOCYCLINE [MART.]', 'SCHEMBL24315', 'BSPBio_002035', 'KBioGR_000583', 'KBioSS_001447', 'MINOCYCLINE [WHO-DD]', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,12aalpha))-', 'CHEMBL69484', 'DivK1c_000450', 'SPBio_000974', 'SPBio_002529', 'DTXCID9025033', 'SCHEMBL16681149', 'BCBcMAP01_000027', 'GTPL10831', 'KBio1_000450', 'KBio2_001447', 'KBio2_004015', 'KBio2_006583', 'KBio3_001535', 'DYKFCLLONBREIL-KVUCHLLUSA-N', 'NINDS_000450', 'HMS2090D03', 'KUC106429N', '(4S,4aS,5aR,12aS)4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide;(4S,4aS,5aR,12aS)4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,12A.ALPHA.))-', 'KSC-12-231B', 'Tox21_113643', 'BDBM50103599', 'HY-17412A', 'LMPK07000002', 'AKOS015969674', 'BCP9000928', 'CL59806', 'DB01017', 'IDI1_000450', 'SMP1_000191', 'NCGC00178854-01', 'NCGC00178854-02', 'NCGC00188954-01', 'AC-30184', 'CL-59806', 'SBI-0051449.P003', 'CAS-10118-90-8', 'AM20090714', 'CS-0009521', 'NS00007904', 'TIGECYCLINE IMPURITY C [EP IMPURITY]', 'C07225', 'D05045', 'D78303', 'AB00053501-03', 'AB00053501_04', 'AB00053501_05', 'EN300-7481098', 'Q415336', 'J-500789', 'SR-05000001675-3', '(2E,4S,4aR,5aS,12aR)-2-(amino-hydroxy-methylidene)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3 ,12-trione', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-', 'minocycline zwitterion', 'CHEBI:77906', '(1S,4aS,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-1-(dimethylazaniumyl)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate', 'MINOCYCLINE HYDROCHLORIDE', '13614-98-7', 'Minocycline HCl', 'Arestin', 'Solodyn', 'Periocline', 'Ximino', 'Minocycline (hydrochloride)', 'Vectrin', 'Minomax', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride', 'Mynocine hydrochloride', 'Minocycline (as hydrochloride)', 'Minocycline, Hydrochloride', 'DTXSID8044545', '[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride', '4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride', '0020414E5U', 'Tri-mino', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride', 'DTXCID6024545', 'Lederderm', 'Mynocine', 'Acnez', 'Minomycin chloride', 'CHEBI:50697', '(4S-(4alpha,4aalpha,5aalpha,12aalpha))-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, hydrochloride (1:2), (4S,4aS,5aR,12aS)-', 'EINECS 237-099-7', 'Minocycline hydrochloride (internal use)', 'C23H27N3O7.HCl', 'MFCD00083669', 'UNII-0020414E5U', 'NCGC00096006-01', 'Prestwick_626', 'Arestin (TN)', 'Dynacin (TN)', 'Minocin (TN)', 'Solodyn (TN)', 'Minocycline hydrochloride [USP:JAN]', '7-Dimethylamino-6-demethyl-6-deoxytetracycline, HCl', 'Minocyclinhydrochlorid', 'AMZEEQ', 'MINOLIRA', 'ZILXI', 'minomycin hydrochloride', 'SCHEMBL2537', 'CAS-13614-98-7', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, monohydrochloride, (4S-(4alpha,4aalpha,5aalpha,12aalpha))-', 'MLS002548863', 'SPECTRUM1500414', 'FXFM-244', 'CHEMBL1200881', 'CHEMBL4576719', 'GLMUAFMGXXHGLU-VQAITOIOSA-N', 'HMS1568P12', 'Pharmakon1600-01500414', '[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride;[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride', 'BCP06597', 'Tox21_111250', 'Tox21_113183', 'Tox21_301590', '10118-90-8 (base)', 'CCG-40107', 'HB4617', 'NSC757120', 's4226', 'MINOCYCLINE HYDROCHLORIDE [MI]', 'Minocycline hydrochloride, crystalline', 'AKOS015951312', 'Minocycline hydrochloride (JP17/USP)', 'Tox21_111250_1', 'CS-1256', 'MINOCYCLINE HYDROCHLORIDE [JAN]', 'NC00460', 'NSC-757120', 'MINOCYCLINE HYDROCHLORIDE [MART.]', 'MINOCYCLINE HYDROCHLORIDE [VANDF]', 'NCGC00178854-03', 'NCGC00255988-01', 'AC-22362', 'AS-75306', 'HY-17412', 'MINOCYCLINE HYDROCHLORIDE [USP-RS]', 'MINOCYCLINE HYDROCHLORIDE [WHO-DD]', 'PD003090', 'SMR001906766', 'M2288', 'NS00076430', 'D00850', 'MINOCYCLINE HYDROCHLORIDE [ORANGE BOOK]', 'MINOCYCLINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000075625', 'Q-201407', 'SR-01000075625-1', 'Q27104777', 'Minocycline hydrochloride, Antibiotic for Culture Media Use Only', 'Minocycline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Minocycline Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Minocycline hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(4S,12aS,4aS,5aR)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide Hydrochloride', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamidehydrochloride', '[4S-(4?,4a?,5a?,12a?)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a,tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '[4S-(4a,4aa,5aa,12aa)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a,tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '[4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a,tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide', '2-Naphthacenecarboxamide, 4,7- bis(dimethylamino)-1,4,4a,5,5a,6,11,12a- octahydro-3,10,12,12a-tetrahydroxy-1,11dioxo-, monohydrochloride, [4S-(4alpha,4aalpha,5aalpha,12aalpha)]', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, MONOHYDROCHLORIDE, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,12A.ALPHA.))-', 'minocycline', 'Minocycline (hydrochloride)', '13614-98-7']	457.1849	-0.9224399999999956	both	mcedrug	pluskal_fda_drugs_5005_H22_id
NGGMYCMLYOUNGM-CSDLUJIJSA-N	NGGMYCMLYOUNGM	COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C	CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	fumagillin	['fumagillin', 'Fugillin', '23110-15-8', 'Fumidil', 'Fumagillinum', 'Fumagilina', 'Fumagilline', '(-)-Fumagillin', 'Fumagillina', 'Amebacilin', 'Fumagillin DCH', 'ZGN-201', 'NSC-9168', 'Amebacillin', 'Fugilin', 'CCRIS 9025', 'DTXSID7040736', 'UNII-7OW73204U1', 'CHEBI:48635', 'NSC 9168', 'EINECS 245-433-8', '2,4,6,8-Decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2,5)oct-6-yl ester', 'Fumagilina [INN-Spanish]', 'Fumagilline [INN-French]', 'Fumagillinum [INN-Latin]', '7OW73204U1', 'CHEMBL32838', 'DTXCID5020736', 'U 5762', 'Fumagilina (INN-Spanish)', 'Fumagilline (INN-French)', 'Fumagillinum (INN-Latin)', 'FUMAGILLIN (MART.)', 'FUMAGILLIN [MART.]', '(2E,4E,6E,8E)-10-(((3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro[2.5]octan-6-yl)oxy)-10-oxodeca-2,4,6,8-tetraenoic acid', '(2E,4E,6E,8E)-10-({(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid', 'H-3', 'Flisint', '(2E,4E,6E,8E)-10-(((3R,4S,5S,6R)-5-Methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro[2.5]octan-6-yl)oxy)-10-oxodeca-2,4,6,8-tetraeno', '2,4,6,8-DECATETRAENEDIOIC ACID, 1-((3R,4S,5S,6R)-5-METHOXY-4-((2R,3R)-2-METHYL-3-(3-METHYL-2-BUTEN-1-YL)-2-OXIRANYL)-1-OXASPIRO(2.5)OCT-6-YL) ESTER, (2E,4E,6E,8E)-', '2,4,6,8-DECATETRAENEDIOIC ACID, MONO((3R,4S,5S,6R)-5-METHOXY-4-((2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL)-1-OXASPIRO(2.5)OCT-6-YL) ESTER, (2E,4E,6E,8E)-', '2,4,6,8-DECATETRAENEDIOIC ACID, MONO(4-(1,2-EPOXY-1,5-DIMETHYL-4-HEXENYL)-5-METHOXY-1-OXASPIRO(2.5)OCT-6-YL) ESTER', '2,4,6,8-Decatetraenedioic acid, mono(4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2.5)oct-6-yl) ester (VAN)', '2,4,6,8-Decatetraenedioic acid, mono(5-methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)oct-6-yl) ester, (3R-(3alp', 'CAS-23110-15-8', 'Fumagillina [DCIT]', 'NSC9168', 'Fumagillin [INN:BAN:DCF]', 'Fumagillin?', 'NCGC00163699-01', '(2E,4E,6E,8E)-10-(((3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro(2.5)oct-6-yl)oxy)-10-oxodeca-2,4,6,8-tetraenoic acid', 'FUMAGILLIN [MI]', 'FUMAGILLIN [INN]', 'SCHEMBL8130', 'FUMAGILLIN [WHO-DD]', 'SCHEMBL15263952', 'P01AX10', '(2E,4E,6E,8E)-Mono[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl] 2,4,6,8-decatetraenedioic acid ester', 'C26H34O7', 'EX-A2890', 'HY-B0751', 'Tox21_112066', 'Tox21_302410', 'BDBM50113436', 'HB3901', 's7784', 'AKOS024456768', 'DB02640', 'LMPR0103060003', 'NCGC00163699-02', 'NCGC00163699-07', 'NCGC00255568-01', 'AC-35866', 'BS-16576', 'SR-90144', 'NS00011722', 'D81922', 'Q120199', '127913-45-5', '2,4,6,8-DECATETRAENEDIOIC ACID, MONO(5-METHOXY-4-(2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL)-1-OXASPIRO(2.5)OCT-6-YL) ESTER, (3R- (3.ALPHA.,4.ALPHA.(2R*,3R*),5.BETA.,6.BETA.(2E,4E,6E,8E)))-', '2,4,6,8-DECATETRAENEDIOIC ACID, MONO(5-METHOXY-4-(2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL)-1-OXASPIRO(2.5)OCT-6-YL) ESTER, (3R-(3alpha,4alpha(2R*,3R*),5beta,6beta(2E,4E,6E,8E)))-', '2,4,6,8-Decatetraenedioic acid, mono[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl] ester, (2E,4E,6E,8E)-', 'Antibiotic obtained from cultures of Aspergillus fumigatus, or the same substance produced by any other means', 'fumagillin', 'Fumagillin', '23110-15-8']	458.230453	3.915400000000004	both	mcedrug	pluskal_fda_drugs_5005_I3_id
FJZZPCZKBUKGGU-AUSIDOKSSA-N	FJZZPCZKBUKGGU	CCCCCCCC(=O)NC(CN1CCCC1)C(O)c1cc2c(cc1)OCCO2	CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cc2c(cc1)OCCO2	ELIGLUSTAT	['ELIGLUSTAT', '491833-29-5', 'Genz-99067', 'Genz 99067', 'GENZ-112638', 'N-((1R,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide', 'UNII-DR40J4WA67', 'Eliglustat free base', 'DR40J4WA67', 'CHEBI:82752', '491833-29-5 (free base)', 'N-[(1r,2r)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide', 'N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(pyrrolidin-1-ylmethyl)ethyl)octanamide', 'Octanamide, N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl)-', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide', 'Eliglustat [USAN:INN]', 'Eliglustatum', 'N-((1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl)octanamide', 'N-((1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)octanamide', 'N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl]octanamide', 'MFCD19443735', 'ELIGLUSTAT [MI]', 'ELIGLUSTAT [INN]', 'Eliglustat (USAN/INN)', 'ELIGLUSTAT [USAN]', 'ELIGLUSTAT [VANDF]', 'Eliglustat(Genz-99067)', 'Eliglustat; Genz 99067', 'ELIGLUSTAT [WHO-DD]', 'SCHEMBL421755', 'GTPL7536', 'CHEMBL2110588', 'A16AX10', 'DTXSID20964175', 'GLXC-90436', 'EX-A2301', 'N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1- pyrrolidinyl)-2-propanyl]octanamide;eliglustat tartrate', 's7852', 'AKOS022185521', 'CCG-101413', 'CS-5424', 'DB09039', 'NCGC00509905-01', 'AC-35323', 'BS-17368', 'HY-14885', 'NS00040664', 'D09893', 'EN300-259910', 'F53213', 'Q21011224', '1000191-50-3', 'N-((1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(PYRROLIDIN-1- YLMETHYL)ETHYL)OCTANAMIDE', 'N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide', 'N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide', 'OCTANAMIDE, N-((1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(1- PYRROLIDINYLMETHYL)ETHYL)-', 'Octanamide, N-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-; N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide; Cerdelga; Eliglustat; Genz 99067', 'ELIGLUSTAT', 'Eliglustat', '491833-29-5']	404.267508	2.452770000000001	positive	mcedrug	pluskal_fda_drugs_5005_I3_id
OIRDTQYFTABQOQ-UHTZMRCNSA-N	OIRDTQYFTABQOQ	Nc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1	Vidarabine	['Vidarabine', '5536-17-4', 'Adenine arabinoside', 'Ara-A', 'Vira-A', 'Arabinosyladenine', 'Spongoadenosine', 'Araadenosine', '9-beta-D-Arabinofuranosyladenine', 'Arasena-A', 'Vidarabine anhydrous', 'Arabinosyl adenine', 'Arabinoside adenine', '(2R,3S,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Vidarabin', 'Vidarabine [INN]', '9beta-D-Arabinofuranosyladenine', 'NSC-404241', 'araA', '9-BETA-D-ARABINOFURANOSYL-ADENINE', 'Vira ATM', '9-beta-D-arabinofuranosyl-9H-purin-6-amine', '6-Amino-9-b-D-arabinofuranosylpurine', 'Vidarabine, anhydrous', 'Adenine 9-beta-D-arabinofuranoside', 'Vidarabine (Vira-A)', 'Adenine 9-beta;-D-arabinofuranoside', 'Vidarabine (JAN)', 'CI-673', '2-(6-Amino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol', '3XQD2MEW34', 'CHEMBL1090', '(2R,3S,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Adenine-beta-D-arabinofuranoside', 'CHEBI:45327', '9-(beta-D-Arabinofuranosyl)adenine', '9H-Purin-6-amine, 9-.beta.-D-arabinofuranosyl-', 'NSC-247519', 'NSC-757383', 'Vidarabina [DCIT]', 'Vidarabinum', 'Vidarabina', 'CI 673', 'RAB', 'Vidarabine (monohydrate)', '9-beta-Arabinoadenosine', 'beta-D-Arabinosyladenine', 'Vidarabinum [INN-Latin]', '(+)-Cyclaradine', 'Vira A', 'SMR000471872', 'beta-D-Arabinofuranosyladenine', 'CCRIS 3383', 'Armes (TN)', 'Adenine beta-D-arabinofuranoside', 'HSDB 6514', 'Adenine-9-beta-D-arabinofuranoside', 'Adenine, 9beta-D-arabinofuranosyl-', 'EINECS 226-893-9', '9H-Purin-6-amine, 9-beta-D-arabinofuranosyl-', 'Adenine, 9-beta-D-arabinofuranosyl-', 'UNII-3XQD2MEW34', 'NSC 247519', 'BRN 0624881', '6-Amino-9-beta-D-arabinofuranosylpurine', 'AI3-52821', 'MFCD00065471', '9H-Purin-6-amine, 9beta-D-arabinofuranosyl-', '9-.beta.-D-Arabinofuranosyl-9H-purin-6-amine', 'Spectrum_001894', 'VIDARABINE [MI]', 'Spectrum2_001336', 'Spectrum3_000580', 'Spectrum4_000782', 'Spectrum5_001429', 'VIDARABINE [HSDB]', '(2R,3S,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'VIDARABINE [WHO-DD]', '9-b-d-arabinofuranosyladenine', 'BSPBio_002000', 'KBioGR_001224', 'KBioSS_002424', 'MLS001066352', 'MLS001333133', 'MLS001333134', 'DivK1c_000191', 'SCHEMBL110914', 'SPECTRUM1500609', 'SPBio_001491', '9-ss-D-Arabinofuranosyladenine', 'GTPL4806', '9-ss -D-Arabinofuranosyladenine', 'HMS500J13', 'KBio1_000191', 'KBio2_002418', 'KBio2_004986', 'KBio2_007554', 'KBio3_001500', 'Adenine 9-ss-D-arabinofuranoside', 'DTXSID80873976', '9-beta-D-arabinofuranosyl adenine', 'NINDS_000191', 'Adenine 9-ss -D-arabinofuranoside', 'HMS1921K05', 'HMS2090F06', 'HMS2092C16', 'HMS2230N24', 'HMS3259I08', 'HMS3714I18', 'Pharmakon1600-01500609', 'BCP27778', 'HY-B0277', 'BDBM50144936', 'CCG-39634', 'HG1001', 'NSC757383', 'PDSP1_001036', 'PDSP2_001020', 's1784', 'AKOS015919711', 'DB00194', 'DS-1755', 'NC00547', 'IDI1_000191', 'SMP1_000312', '9-(beta-D-arabinofuranosyl)-9H-adenine', '9--D-arabinofuranosyl-9H-purin-6-amine', '9H-adenin-9-yl beta-D-arabinofuranoside', 'NCGC00023673-08', 'NCGC00178869-01', '6-amino-9-(beta-D-arabinofuranosyl)purine', 'SBI-0051555.P002', 'Adenine 9-beta-D-arabinofuranoside, >=99%', 'NS00124064', 'SW199234-2', 'V0098', 'V0175', 'D06298', '9-.beta.-D-Arabinofuranosyl-9H-purine-6-amine', 'AB00430250-08', 'AB00430250-09', 'AB00430250_11', 'AB00430250_12', 'EN300-6477965', 'Q415107', 'SR-01000765435', 'SR-05000001737', 'SR-01000765435-2', 'SR-05000001737-1', 'Vidarabine, United States Pharmacopeia (USP) Reference Standard', '(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Vidarabine', 'Vidarabine', '5536-17-4']	267.096754	-2.7890299999999995	both	mcedrug	pluskal_fda_drugs_5005_I3_id
VQPFSIRUEPQQPP-MXBOTTGLSA-N	VQPFSIRUEPQQPP	CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1	Anamorelin	"['Anamorelin', '249921-19-5', 'Anamorelin [INN]', 'RC 1291', 'DD5RBA1NKF', 'RC-1291', 'UNII-DD5RBA1NKF', 'ONO-7643', '3-piperidinecarboxylic acid, 1-[(2R)-2-[(2-amino-2-methyl-1-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]-3-(phenylmethyl)-, 1,2,2-trimethylhydrazide, (3R)-', 'ST-1291', '2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide', '3-Piperidinecarboxylic acid, 1-(2-methylalanyl-D-tryptophyl)-3-(phenylmethyl)-, trimethylhydrazide, (3R)-', 'RC-1291;ONO-7643', 'ANAMORELIN [MI]', 'ONO-7643;Anamorelin', 'ANAMORELIN [WHO-DD]', 'SCHEMBL935751', 'CHEMBL2110579', 'DTXSID20179702', 'EX-A154', 'BCP06108', 'MFCD11973671', 'ONO-7643RC-1291', 's4980', 'AKOS030526752', 'CCG-269985', 'DB06645', 'NCGC00378854-01', 'AC-33703', 'AS-75284', 'HY-14734', 'NS00072505', 'Q20707542', ""(3R)-1-((2R)-2-((2-AMINO-2-METHYLPROPANOYL)AMINO)-3-(INDOL-3-YL)PROPANOYL)-3-BENZYL-N,N',N'-TRIMETHYLPIPERIDINE-3-CARBOHYDRAZIDE"", ""2-AMINO-N-[(2R)-1-[(3R)-3-BENZYL-3-(N,N',N'-TRIMETHYLHYDRAZINECARBONYL)PIPERIDIN-1-YL]-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YL]-2-METHYLPROPANAMIDE"", 'Anamorelin hydrochloride', '861998-00-7', 'Anamorelin HCl', 'Anamorelin (hydrochloride)', 'Anamorelin hydrochloride [USAN]', 'RC-1291 HCL', 'RC-1291 hydrochloride', 'ONO-7643 hydrochloride', '55F75LJQ0V', 'RC-1291 hydrochloride;ONO-7643 hydrochloride', ""(3R)-1-((2R)-2-((2-Amino-2-methylpropanoyl)amino)-3-(indol-3-yl)propanoyl)-3-benzyl-N,N',N'-trimethylpiperidine-3-carbohydrazide hydrochloride"", '3-Piperidinecarboxylic acid, 1-(2-methylalanyl-D-tryptophyl)-3-(phenylmethyl)-, trimethylhydrazide, monohydrochloride, (3R)-', 'UNII-55F75LJQ0V', 'SCHEMBL4535148', 'CHEMBL2103794', 'DTXSID70235443', 'BCP15207', 'Anamorelin hydrochloride (JAN/USAN)', 'ANAMORELIN HYDROCHLORIDE [MI]', 'HY-14734A', 'MFCD23098788', 'ANAMORELIN HYDROCHLORIDE [JAN]', 'AKOS030526940', 'CS-1037', 'ANAMORELIN HYDROCHLORIDE [WHO-DD]', 'AC-29222', 'MS-30447', 'D08856', 'F84877', 'Q27261306', '2-Amino-N-((R)-1-((R)-3-benzyl-3-(1,2,2-trimethylhydrazine-1-carbonyl)piperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-2-methylpropanamide hydrochloride', '2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride', 'Anamorelin', 'Anamorelin (hydrochloride)', '861998-00-7']"	546.331839	2.181160000000001	both	mcedrug	pluskal_fda_drugs_5005_I3_id
FASDKYOPVNHBLU-SSDOTTSWSA-N	FASDKYOPVNHBLU	CCCNC1CCc2c(C1)sc(N)n2	CCCN[C@@H]1CCc2c(C1)sc(N)n2	Dexpramipexole	['Dexpramipexole', '104632-28-2', '(R)-PRAMIPEXOLE', '(R)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine', 'R-(+)-Pramipexole', 'WI638GUS96', 'KNS-760704', '(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'Dexpramipexole [USAN:INN]', 'UNII-WI638GUS96', '(R)-Pramipexole;R-(+)-Pramipexole;KNS-760704', 'Dexpramipexole (USAN/INN)', 'DEXPRAMIPEXOLE [INN]', 'SCHEMBL74780', 'DEXPRAMIPEXOLE [USAN]', 'MLS006011813', 'CHEMBL249420', 'DEXPRAMIPEXOLE [WHO-DD]', 'DTXSID50146624', 'FASDKYOPVNHBLU-SSDOTTSWSA-N', 'BCP12512', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6R)-', 'BDBM50568780', 'HY-17355B', 'AKOS005555111', 'CS-1196', 'DB15130', 'AC-36724', 'AS-56557', 'SMR004703492', 'NS00008478', 'D09886', 'EN300-123062', 'F19514', 'Q5268345', '(6R)-4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', '(R)-4,5,6,7-TETRAHYDRO-6-(PROPYLAMINO)-BENZOTHIAZOLE-2-AMINE', '2,6-BENZOTHIAZOLEDIAMINE, 4,5,6,7-TETRAHYDRO-N6-PROPYL-, (R)-', 'Dexpramipexole (dihydrochloride)', '104632-27-1', 'Dexpramipexole', 'Dexpramipexole (dihydrochloride)', '104632-27-1']	211.114319	1.09217	positive	mcedrug	pluskal_fda_drugs_5005_I3_id
QMLVECGLEOSESV-RYUDHWBXSA-N	QMLVECGLEOSESV	CN1CC2CC1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1	CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1	Danofloxacin	['Danofloxacin', '112398-08-0', 'Danofloxacine', 'Danofloxacino', 'Danofloxacinum', 'Advocin', 'UNII-24CU1YS91D', '24CU1YS91D', 'Danofloxacine [INN-French]', 'Danofloxacinum [INN-Latin]', 'Danofloxacino [INN-Spanish]', 'DTXCID8026432', 'DTXSID0046432', 'Danofloxacin (INN)', 'MFCD00864910', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo(2.2.1)hept-2-yl)-4-oxo-, (1S)-', 'NCGC00164548-01', 'A180', 'DANOFLOXACIN [INN]', 'Danofloxacine (INN-French)', 'Danofloxacinum (INN-Latin)', 'Danofloxacino (INN-Spanish)', '1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-((1S,4S)-5-METHYL-2,5-DIAZABICYCLO(2.2.1)HEPT-2-YL)-4-OXO-3-QUINOLINECARBOXYLIC ACID', '1-Cyclopropyl-6-fluoro-7-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'CAS-112398-08-0', 'Danofloxacin [INN:BAN]', '1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Advocin (TN)', 'DANOFLOXACIN [MI]', '5-methyl-2,5-diazabicyclo', 'MLS004774070', 'SCHEMBL149627', 'CHEMBL157548', 'DANOFLOXACIN [GREEN BOOK]', 'CHEBI:183837', 'QMLVECGLEOSESV-RYUDHWBXSA-N', 'Advocin Sterile Injectable Solution', 'Tox21_112177', 'A180 (TN)', 'AKOS016844311', 'Tox21_112177_1', 'CS-W011833', 'DB11393', 'HY-W011117', 'NCGC00164548-02', '1-cyclopropyl-6-fluoro-7-((1S,4S)-', 'SMR003500744', '[2.2.1]heptan-2-yl)-4-oxo-1,4-', 'Danofloxacin 100 microg/mL in Acetonitrile', 'D07774', 'F87699', 'AB01566811_01', 'Danofloxacin, VETRANAL(TM), analytical standard', 'A802567', 'EN300-19651949', 'SR-01000872586', 'Q5220980', 'SR-01000872586-1', '1-Cyclopropyl-6-fluoro-7-((1S,4S)-3-methyl-3,6-diazabicyclo(2.2.1)heptan-6-yl)-4-oxoquinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-7-[(1s,4s)-3-methyl-3,6-diazabicyclo[2.2.1]heptan-6-yl]-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', '1-cyclopropyl-6-luoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-', 'Danofloxacin (mesylate)', '119478-55-6', 'Danofloxacin', 'Danofloxacin (mesylate)', '119478-55-6']	357.14887	2.10255	both	mcedrug	pluskal_fda_drugs_5005_I3_id
QWGDMFLQWFTERH-UHFFFAOYSA-N	QWGDMFLQWFTERH	Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1	Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1	amoxapine	['amoxapine', '14028-44-5', 'Asendin', 'Demolox', 'Moxadil', 'Amoxan', 'Desmethylloxapin', 'Amoxapinum', 'Amoxapina', 'Amoxepine', 'CL 67772', 'CL-67772', 'Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(1-piperazinyl)-', '2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine', 'Amoxapinum [INN-Latin]', 'Amoxapina [INN-Spanish]', 'amoxipine', '8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine', 'CL-67,772', 'EINECS 237-867-1', 'UNII-R63VQ857OT', 'MFCD00069210', 'NSC-759559', 'BRN 0832057', 'CHEBI:2675', 'R63VQ857OT', 'DTXSID7022598', 'Desmethylloxapine', 'CL 67,772', 'DIBENZ(b,f)(1,4)OXAZEPINE, 2-CHLORO-11-(1-PIPERAZINYL)-', '2-Chlor-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepin', 'Asendis', 'CHEMBL1113', '2-Chloro-11-(1-piperazinyl)dibenz[b,f][1,4]oxazepine', 'MLS000069371', '2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine', 'DTXCID102598', 'Amoxapine [USAN:USP:INN:BAN:JAN]', 'NSC 759559', '2-chloro-11-piperazin-1-yldibenzo[b,f][1,4]oxazepine', 'NCGC00015004-09', 'Ascendin', 'SMR000058416', 'Amoxapinum (INN-Latin)', 'CAS-14028-44-5', 'Amoxapina (INN-Spanish)', 'AMOXAPINE (MART.)', 'AMOXAPINE [MART.]', 'AMOXAPINE (USP-RS)', 'AMOXAPINE [USP-RS]', 'AMOXAPINE (USP IMPURITY)', 'AMOXAPINE [USP IMPURITY]', 'AMOXAPINE (USP MONOGRAPH)', 'AMOXAPINE [USP MONOGRAPH]', '(E)-2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine', 'Amoxapine (USAN:USP:INN:BAN:JAN)', 'Asendin (TN)', 'SR-01000003001', '2-Chloro-11-(piperazin-1-yl)dibenzo(b,f)(1,4)oxazepine', 'Amoxapin', 'Prestwick_503', 'KS-1197', 'Opera_ID_33', 'Spectrum_000446', 'CPD000058416', 'AMOXAPINE [INN]', 'AMOXAPINE [JAN]', 'AMOXAPINE [MI]', 'Lopac-A-129', 'AMOXAPINE [USAN]', 'Prestwick0_000102', 'Prestwick1_000102', 'Prestwick2_000102', 'Prestwick3_000102', 'Spectrum2_001245', 'Spectrum3_001067', 'Spectrum4_001218', 'Spectrum5_001284', 'AMOXAPINE [VANDF]', 'A-129', 'AMOXAPINE [WHO-DD]', 'Lopac0_000116', 'REGID_for_CID_2170', 'SCHEMBL33950', 'BSPBio_000084', 'BSPBio_002654', 'GTPL201', 'KBioGR_001656', 'KBioSS_000926', 'MALEICACIDMONOSODIUMSALT', 'DivK1c_000236', 'SPECTRUM2300161', 'SPBio_001150', 'SPBio_002023', 'Amoxapine (JP17/USP/INN)', 'Amoxapine, 1mg/ml in Methanol', 'BPBio1_000094', 'AMOXAPINE [ORANGE BOOK]', '2-Chloro-11-(1-piperazinyl)dibenzo[b,f][1,4]oxazepine', '8-chloro-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine', 'BDBM22870', 'HMS500L18', 'KBio1_000236', 'KBio2_000926', 'KBio2_003494', 'KBio2_006062', 'KBio3_001874', 'N06AA17', 'NINDS_000236', 'HMS1568E06', 'HMS2089G10', 'HMS2093N08', 'HMS2095E06', 'HMS2231E13', 'HMS3259G08', 'HMS3260G14', 'HMS3370P03', 'HMS3712E06', 'Pharmakon1600-02300161', 'HY-B0991', 'Tox21_110064', 'Tox21_302352', 'Tox21_500116', 'CCG-39135', 'NSC759559', 'PDSP1_001609', 'PDSP2_001593', 's4218', 'AKOS015895092', 'Tox21_110064_1', 'AC-5495', 'CS-4485', 'DB00543', 'LP00116', 'NC00546', 'SDCCGSBI-0050104.P004', 'IDI1_000236', 'NCGC00015004-01', 'NCGC00015004-02', 'NCGC00015004-03', 'NCGC00015004-04', 'NCGC00015004-05', 'NCGC00015004-06', 'NCGC00015004-07', 'NCGC00015004-08', 'NCGC00015004-10', 'NCGC00015004-11', 'NCGC00015004-13', 'NCGC00015004-16', 'NCGC00015004-22', 'NCGC00023887-03', 'NCGC00023887-04', 'NCGC00023887-05', 'NCGC00023887-06', 'NCGC00255124-01', 'NCGC00260801-01', '13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', 'BA164170', 'SY052450', 'SBI-0050104.P003', 'EU-0100116', 'FT-0659871', 'FT-0662122', 'NS00010454', 'D00228', 'EN300-123014', 'Q58356', 'T70258', 'AB00052421-13', 'AB00052421_14', 'AB00052421_15', 'A807639', 'L001293', 'J-007373', 'SR-01000003001-2', 'SR-01000003001-4', 'SR-01000003001-6', '8-chloro-6-piperazin-1-ylbenzo[b][1,5]benzoxazepine', 'BRD-K02265150-001-05-9', 'BRD-K02265150-001-15-8', '2-Chloro-11-(1-piperazinyl)dibenz[b,f]-1,4-oxazepine', '2-Chloro-11-(1-piperazinyl)dibenzo[b,f]-1,4-oxazepine', '2-Chloro-11-piperazin-1-yl-dibenzo[b,f][1,4]oxazepine', '8-chloro-6-(1-piperazinyl)benzo[b][1,4]benzoxazepine', '2-Chloro-11-(1-piperazinyl)dibenzo[b,f][1,4]oxazepine #', '8-chloranyl-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine', 'Amoxapine, 1.0 mg/mL in methanol, certified reference material', 'Amoxapine, United States Pharmacopeia (USP) Reference Standard', 'Dibenzo[b,f][1,4]oxazepine, 2-chloro-11-(1-piperazinyl)-', 'LOXAPINE SUCCINATE IMPURITY, AMOXAPINE- [USP IMPURITY]', 'LOXAPINE SUCCINATE IMPURITY, AMOXAPINE-(USP IMPURITY)', 'Amoxapine, Pharmaceutical Secondary Standard; Certified Reference Material', '13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene', 'amoxapine', 'Amoxapine', '14028-44-5']	313.09819	2.0690599999999995	both	mcedrug	pluskal_fda_drugs_5005_I3_id
FASDKYOPVNHBLU-ZETCQYMHSA-N	FASDKYOPVNHBLU	CCCNC1CCc2c(C1)sc(N)n2	CCCN[C@H]1CCc2c(C1)sc(N)n2	pramipexole	"['pramipexole', '104632-26-0', '(-)-Pramipexole', 'Pramipexol', 'Mirapexin', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine', '(S)-Pramipexole', 'Sifrol', 'Pramipexolum', 'SUD919CL2Y', 'Mirapex', 'U-98528E', 'Oprymea', 'Pramipexolum [Latin]', 'SND 919', '(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole', '(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'SUD 919CL2Y', 'SUD-919CL2Y', 'UNII-83619PEU5T', 'CHEBI:8356', 'SND-919', 'DTXSID6023496', '83619PEU5T', 'NSC-760426', 'PRAMIPEXOLE HCl', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-', 'CHEMBL301265', 'DTXCID203496', 'HSDB 8253', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (S)-', 'EC 600-593-1', '(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'Pramipexolum (Latin)', 'NSC 760426', 'PRAMIPEXOLE HYDROCHLORIDE', 'NCGC00167441-01', '(s)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole', 'Pramipexol [Spanish]', 'SND-919CL2Y', '556801-24-2', 'SMR000449298', 'CAS-104632-26-0', 'SR-01000763219', 'Pramipexole (USAN/INN)', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine', '2-amino-4,5,6,7-tetrahydro-6-propylaminobenzothiazole', 'Pramipexole [USAN:INN:BAN]', 'MFCD00869076', '(-) Pramipexole', 'Pramipexole (Mirapex)', 'Spectrum_001838', '111GE001', 'SpecPlus_000820', 'PRAMIPEXOLE [MI]', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6S)-', 'Spectrum5_001453', 'PRAMIPEXOLE [INN]', 'PRAMIPEXOLE [USAN]', 'PRAMIPEXOLE [VANDF]', 'SCHEMBL35376', 'GTPL953', 'KBioSS_002343', 'PRAMIPEXOLE [WHO-DD]', 'MLS000758250', 'MLS001423952', 'BIDD:GT0250', 'DivK1c_006916', 'KBio1_001860', 'KBio2_002340', 'KBio2_004908', 'KBio2_007476', '4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', 'CTC-501', 'N04BC05', 'FASDKYOPVNHBLU-ZETCQYMHSA-N', '(s)-4,5,6,7-tetrahydro-n6-propyl-2,6-benzothiazolediamine', 'HMS2051A21', 'HMS2090C15', 'HMS2232B03', 'HMS3884L19', '(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole', 'AMY10837', 'HY-B0410', 'Tox21_112445', 'BDBM50116766', 'CX1349', 's2460', 'AKOS016843188', 'Tox21_112445_1', 'CCG-100823', 'DB00413', 'NC00073', 'NCGC00167441-02', 'NCGC00167441-03', 'NCGC00167441-10', 'DS-14807', 'NS00098767', 'P2879', 'SW197453-4', 'D05575', 'EN300-150086', 'AB00053772-12', 'AB00053772-13', 'AB00053772_14', 'AB00053772_16', 'A801025', 'A901248', 'Q421304', 'J-001211', 'SR-01000763219-5', 'SR-01000763219-6', '(6S)-4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', ""(6S)-N'-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine"", '(s)-(-)-2-amino-6-n-propylamino-4,5,6,7-tetrahydrobenzothiazole', '(S)-N 6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', ""N'-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine; (S)-2-Amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine"", 'Pramipexole (dihydrochloride hydrate)', '191217-81-9', 'pramipexole', 'Pramipexole (dihydrochloride hydrate)', '191217-81-9']"	211.114319	1.09217	positive	mcedrug	pluskal_fda_drugs_5005_I4_id
OIRDTQYFTABQOQ-KQYNXXCUSA-N	OIRDTQYFTABQOQ	Nc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1	adenosine	['adenosine', '58-61-7', 'Adenocard', 'Adenoscan', 'Adenine riboside', 'beta-D-Adenosine', 'Nucleocardyl', 'Adenosin', 'Sandesin', 'Boniton', 'Myocol', 'Adenine nucleoside', 'Adenocor', 'beta-Adenosine', '9-beta-D-Ribofuranosyladenine', '9-beta-D-Ribofuranosidoadenine', '9-beta-D-Ribofuranosyl-9H-purin-6-amine', 'USAF CB-10', 'Ade-Rib', '9beta-D-Ribofuranosyladenine', 'Adenosin [German]', '6-Amino-9-beta-D-ribofuranosyl-9H-purine', 'Caswell No. 010B', 'SR 96225', '(2R,3R,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'beta-D-Ribofuranoside, adenine-9', '6-Amino-9beta-D-ribofuranosyl-9H-purine', 'adenine-D-ribose', '(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol', 'Adenosine [USAN:BAN]', 'CHEBI:16335', 'NSC 7652', '(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', 'Adenogesic', 'CCRIS 2557', 'Adenin riboside', 'Quinquefolan B', 'D-Adenosine', 'SR-96225', '3H-adenosine', '9H-Purin-6-amine, 9beta-D-ribofuranosyl-', 'AI3-52413', 'EINECS 200-389-9', 'Dehydran 240', 'NSC 627048', 'UNII-K72T3FS567', 'DTXSID1022558', '9-.beta.-d-Ribofuranosyladenine', 'Adenosine (Adenocard)', 'HSDB 7774', 'K72T3FS567', 'NSC-7652', 'beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-', 'MFCD00005752', 'CHEMBL477', 'Adenine riboside;D-Adenosine', '41547-82-4', 'Adenosine [USAN:USP:BAN]', 'DTXCID902558', 'NSC7652', 'NSC627048', 'Adenine-9-beta-D-ribofuranoside', '9-?-D-Ribofuranosyl-9H-purin-6-amine', 'NCGC00023673-05', 'Pallacor', 'ADENOSINE (MART.)', 'ADENOSINE [MART.]', 'ADENOSINE (USP-RS)', 'ADENOSINE [USP-RS]', '109767-06-8', '133248-01-8', 'Adenosine (USAN:USP:BAN)', 'ADENOSINE (EP IMPURITY)', 'ADENOSINE [EP IMPURITY]', 'ADENOSINE (EP MONOGRAPH)', 'ADENOSINE [EP MONOGRAPH]', 'ADENOSINE (USP MONOGRAPH)', 'ADENOSINE [USP MONOGRAPH]', 'Adenosina', 'Adenine 9-beta-D-arabinofuranoside', '.beta.-D-Adenosine', 'CAS-58-61-7', 'Adenocard (TN)', 'Adenoscan (TN)', 'SMR000058216', 'MEDR-640', 'Adenosine (JAN/USP)', 'SR-05000001981', 'Adenine-beta-D-arabinofuranoside', 'Adenosinum', '.beta.-D-Ribofuranoside, adenine-9', '9-.alpha.-D-Arabinofuranosyladenine', 'Anti aging', 'MFCD00065471', 'CellExosome ST', 'Anti aging ample', 'Applicell Miracle', 'b-D-Adenosine', 'Stem Cell Renew', 'SUN-Y4001', 'N6-Methylado', '1dgm', '1odi', '2fqy', '2ydo', '3axz', '4cki', '4ckj', 'Limulus Nourishing', 'Adenosine,(S)', 'Biotoc Regen Peel', 'Biotoc Regen Serum', 'Adenosine Face Mask', 'CellExosome HE SR', 'beta-delta-Adenosine', 'B.S.c Ampul', 'Biotoc Regen Ampoule', 'CAVIALLCRYSTAL', '[U-14C]adenosine', 'U-max Wrinkle Serum', '6-Amino-9.beta.-D-ribofuranosyl-9H-purine', 'Applicell Perfect Eye', 'Tissen ICM 10', 'Tissen NF 10', 'SMART RECOVERY', 'JUVEHEAL A Ampoule', 'CELLPEDIA ATADIA', 'BOTOKI V MASK', '2gl0', '3ay0', '4pd9', 'Adenosine, >=99%', 'CONJU Princess Lifting', 'JDEW GREEN MOIST', 'ADENOSINE [JAN]', 'ADENOSINE [MI]', 'Stem Cell Wrinkle Serum', 'Tenue 24k gold ampoule', '6-Amino-9-.beta.-ribofuranosyl-9H-purine', 'ADENOSINE [HSDB]', 'ADENOSINE [INCI]', 'ADENOSINE [USAN]', 'Applicell Essential Toner', 'Applicell Intensive Serum', 'Spectrum2_001257', 'Spectrum3_000288', 'ADENOSINE [VANDF]', 'AN ADC SP F', 'INTOMEDI Amplance Hydro', 'cid_191', 'Applicell Timeless Ampoule', 'purifying skin balancecream', 'SCHEMBL731', 'MUSTUS NONI AMPOULE', 'PEPPLUS WRINKLE EYE', 'YENAAN JINAEK TONER', 'bmse000061', 'bmse000996', 'Dr.Different VITALIFT A', 'Epitope ID:140947', 'Return 10 MTSSOLUTION', 'ADENOSINE [WHO-DD]', '4-Aminopyrazolo[3,4-d]pyrimidine ribonucleoside', '9-ss-D-Ribofuranosyladenine', 'MIZON PEPTIDE 500', 'FILL ME MICRO NEEDLE', 'adenosine injection, solution', 'ARMIYOU HYDROGEN SERUM', 'ARMIYOU HYDROGEN TONER', 'BSPBio_001796', '.beta.-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-', 'cid_60961', 'MLS000069638', 'MLS002153227', 'MLS006010946', 'Tosowoong Mens Booster Repair', 'INTOMEDI Amplance HydroCream', 'JDEW GREEN MOIST TONER', 'SPECTRUM1500107', 'Adenine-9-ss-D-ribofuranoside', 'Dr.Different 131 Moisturizer', 'REGID_for_CID_60961', 'SPBio_001194', 'adenine-9beta-D-Ribofuranoside', 'LANBELLE Hydrating Duo Serum', 'by Selected Recovering Almighty', 'by selected reinforce day serum', 'Callicos CellAwake Mask peptide', 'Dermall Matrix Quick Vitalizing', 'GTPL2844', '9beta-delta-Ribofuranosyladenine', 'ADENOSINE [ORANGE BOOK]', 'Dr.Different VITALIFT A Forte', 'Mamachi Moms Stretch Mark Cream', 'BDBM14487', 'KBio3_001296', '9-beta-delta-Ribofuranosyladenine', 'EA6C60C2-6AFB-4264-A2F0-541373DB950E', 'INTOMEDI FIRST AMPOULE EGF', 'JEUNESSENG EYE BAG REMOVAL', 'Madeca Rejuvenating Calming Serum', 'Niveola 3d Animal Cat Mask Pack', 'Niveola 3d Animal Dog Mask Pack', 'SMART RECOVERY FIRMING EYE', '9-.beta.-D-Ribofuranosidoadenine', '9-beta-delta-Ribofuranosidoadenine', 'adenine-9beta-delta-Ribofuranoside', 'Bio1_000437', 'Bio1_000926', 'Bio1_001415', 'by selected anti wrinkle day serum', 'HMS1920A13', 'HMS2091G13', 'HMS2235E24', 'HMS3884O04', 'Pharmakon1600-01500107', 'RUBELLI BEAUTY FACE PREMIUM', 'All Nations A D C Special Program', 'AMY30083', 'CAVIALL PERFECT REPAIR SERUM', 'MEDI HYDRO DP B TOX AMPOULE', 'MULTI FUNCTION SLEEPING PACK', 'Nmc Staypot Double Programing Cream', 'SMART RECOVERY FIRMING SERUM', 'Super Amazing Revolution For Secret', '9-beta-delta-Arabinofuranosyladenine', 'DR. GLODERM TABRX WRINKLETOX', 'INNER SAVE Feminine Cleansing Mist', 'MIZON PEPTIDE AMPOULE CREA M', 'Tox21_110891', '9tails Premium Wrinkle Power Lifting', 'AC7861', 'AQUATO INTENSIVE MOISTURECREAM', 'CCG-38824', 'Dr.Different CEQ Anti Oxidant Serum', 'HB2843', 'NSC755857', 'rootree Golden Tree Prestige Empress', 's1647', 'ARILAC Anti Wrinkle Mask Sheet Pack', 'BRING GREEN FRESH MASK AVOCADO', 'Dermall Matrix Neck Dermal care Mask', 'Edge Cutimal Tiger Anti-Wrinkle Mask', 'Mioggi Healing Effector Rx Collagenic', 'SMART RECOVERY HYDRATING TONER', 'THE SKIN HOUSE Wrinkle SystemCream', 'THE SKINHOUSE WRINKLE EYE PLUS', 'AKOS015888594', 'INTOMEDI FIRST AMPOULE PLACENTA', 'LOB20 CELLPEDIA ATADIA AMPOULE', 'Tox21_110891_1', 'AC-8229', 'AM83931', 'DB00640', 'Dermall Matrix Facial Dermal care Mask', 'Iaso Triple Protection Bb SPF 30 Pa', 'NSC-755857', 'SDCCGMLS-0003108.P003', 'BVBLAB SQUALAN SERUM STI CK 70', 'THE SKIN HOUSE Wrinkle System Essence', 'YOMA AMPOULE PLUS ALOE MASK PACK', '9beta-D-ribofuranosyl-9H-Purin-6-amine', 'DARYOMI STEMCELL LIFT EYE PREMIUM', 'NCGC00023673-03', 'NCGC00023673-04', 'NCGC00023673-06', 'NCGC00023673-07', 'NCGC00023673-10', 'NCGC00023673-20', 'NCGC00178869-03', 'ReOrganic Womans Inner Care Essence Gel', 'Super Amazing Revolution For MultiLotion', 'AC-27494', 'Antibe Super Hydrating Moisturizing Cream', 'AS-12664', 'BP-58619', 'CONGJU PRINCESS LIFTING MASK SHEET', 'Dermall Matrix Eye zone Dermal care Mask', 'THE SKIN HOUSE Wrinkle CollagenEmulsion', 'THE SKIN HOUSE Wrinkle System EyeCream', 'Adenosine, Vetec(TM) reagent grade, 98%', 'for cell culture pound not>99.5%(HPLC)', 'SBI-0206673.P002', 'YOMA AMPOULE PLUS GINSENG MASK PACK', '9beta-delta-ribofuranosyl-9H-Purin-6-amine', 'DR. GLODERM TIME TO WRINKLETOX MASK', 'LOVELY GERANIUM AROMATHERAPY MASK30g', 'rootree Golden Tree Royal Resplendent Serum', '6-Amino-9beta-delta-ribofuranosyl-9H-purine', '9-.beta.-D-Ribofuranosyl-9H-purin-6-amine', '9-beta-delta-Ribofuranosyl-9H-purin-6-amine', 'A0152', 'NS00098759', 'Adenosine Injection, 6mg/2mL (3mg/mL) Vial', 'NEWSTEM Rx PENELLAGEN Deep Lifting Essence', '9H-Purin-6-amine, 9-.beta.-d-ribofuranosyl-', 'C00212', 'D00045', 'EN300-100931', 'Mioggi Magic Advanced Skin Essential Activator', 'Super Amazing Revolution For The Youth Ampoule', 'AB00384349-11', 'AB00384349_13', 'AB00384349_14', 'Adenosine, BioReagent, suitable for cell culture', 'TRIPLE CROWN CORDYCEPS SUPER ESSENCE MASK', 'VECLAT OU C.GNATURE 3 Lighty Blending Ampoule', 'Q190012', 'VECLAT OU C.GNATURE 3 Power Radiant Face Mask', '6-AMINO-9-.BETA.-D-RIBOFURANOSYL-9H-PURINE', 'SR-05000001981-1', 'SR-05000001981-2', 'MUSTUS DAILY HARVEST SQUEEZE LIFT UP MASK PACK', 'rootree Treetherapy Rejuvenating Eye and Neck Treatment', 'Z1341543331', '1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose', 'Adenosine, European Pharmacopoeia (EP) Reference Standard', 'Formycin A, from Streptomyces kaniharaensis, >=98% (HPLC)', '1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose', 'Adenosine, United States Pharmacopeia (USP) Reference Standard', 'Mefactory 3Step Piggy Nose Pore Strip Step 01 Pore Opening Sheet', 'Adenosine, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol', '142796-17-6', 'adenosine', 'Adenosine', '58-61-7']	267.096754	-2.7890299999999995	both	mcedrug	pluskal_fda_drugs_5005_I4_id
WCWSTNLSLKSJPK-LKFCYVNXSA-N	WCWSTNLSLKSJPK	CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	Cabotegravir	['Cabotegravir', '1051375-10-0', 'GSK1265744', 'GSK744', 'GSK-1265744', 'GSK1265744A', 'S-265744', 'GSK744 LAP', 'GSK-1265744A', 'S/GSK1265744', 'GSK744 LA', 'Cabotegravir (GSK744, GSK1265744)', 'GSK 744', 'GSK 1265744', 'HMH0132Z1Q', '(3S,11AR)-N-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', 'CAB', 'UNII-HMH0132Z1Q', '(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide', '(3S,11aR)-N-((2,4-difluorophenyl)methyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide', 'Cabotegravir [USAN:INN]', 'cabotegravirum', 'Apretude', '(3S,11aR)-N-[(2,4-Difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '744 LA', 'CABOTEGRAVIR [INN]', 'CABOTEGRAVIR [JAN]', 'CABOTEGRAVIR [USAN]', 'SCHEMBL82803', 'CABOTEGRAVIR [WHO-DD]', 'Cabotegravir (JAN/USAN/INN)', 'Cabotegravir;  GSK1265744', 'CHEMBL2403238', 'GTPL11386', 'DTXSID50146982', 'C19H17F2N3O5', 'CHEBI:172944', 'WCWSTNLSLKSJPK-LKFCYVNXSA-N', 'CABOTEGRAVIR [ORANGE BOOK]', 'AMY27899', 'BCP08631', 'EX-A2330', 'Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-, (3S,11aR)-;Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-, (3S,11aR)-', 'BDBM50492496', 'MFCD25976748', 's7766', 'CABENUVA COMPONENT CABOTEGRAVIR', 'AKOS027253403', 'Cabenuva (cabotegravir +  rilpivirine)', 'CCG-268708', 'CS-5078', 'DB11751', 'CABOTEGRAVIR COMPONENT OF CABENUVA', 'NCGC00386434-02', 'AC-30895', 'AS-61279', 'HY-15592', 'S/GSK1265744; GSK744', 'NS00073130', 'D10548', 'P14046', 'EN300-7388992', 'A902375', 'Q15411012', '(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0,3,7]trideca-9,12-diene-12-carboxamide', '(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0?,?]trideca-9,12-diene-12-carboxamide', '(3S,11aR)-N-((2,6-difluoropyridin-3-yl)methyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro(1,3)oxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide', '(3S,11aR)-N-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '(3S,11aR)-N-[(2,4-Difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '(3S,11aR)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,11,11a-tetrahydrooxazolo[[?]]pyrido[[?]]pyrazine-8-carboxamide', '(3s,11ar)-n-[(2,4-difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide', '1264720-72-0', 'N-((2,4-difluorophenyl)methyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro(1,3)oxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide', 'OXAZOLO(3,2-A)PYRIDO(1,2-D)PYRAZINE-8-CARBOXAMIDE, N-((2,4-DIFLUOROPHENYL)METHYL)-2,3,5,7,11,11A-HEXAHYDRO-6-HYDROXY-3-METHYL-5,7-DIOXO-, (3S,11AR)-', 'Cabotegravir sodium', '1051375-13-3', 'Vocabria', 'GSK1265744B', 'GSK-1265744B', 'S-265744B', 'Cabotegravir sodium [USAN]', 'UNII-3L12PT535M', 'Cabotegravir (sodium)', 'S 265744B', '3L12PT535M', 'CHEBI:172948', 'GSK 1265744B', 'Oxazolo(3,2-a)pyrido(1,2-d)pyrazine-8-carboxamide, N-((2,4-difluorophenyl)methyl)-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-, sodium salt (1:1), (3S,11aR)-', 'Sodium (3S,11aR)-8-((2,4-difluorobenzyl)carbamoyl)-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazin-6-olate', 'Sodium (3S,11aR)-8-(((2,4-difluorophenyl)methyl)carbamoyl)-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo(3,2-a)pyrido(1,2-d)pyrazin-6-olate', 'sodium (3S,11aR)-8-((2,4-difluorobenzyl)carbamoyl)-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro(1,3)oxazolo(3,2-a)pyrido(1,2-d)pyrazin-6-olate', 'sodium (3S,11aR)-8-[(2,4-difluorobenzyl)carbamoyl]-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazin-6-olate', 'Sodium (3S,11aR)-8-{[(2,4-difluorophenyl)methyl]carbamoyl}-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazin-6-olate', 'CHEMBL3137330', 'Cabotegravir sodium (JAN/USAN)', 'CABOTEGRAVIR SODIUM [JAN]', 'AMY30044', 'CABOTEGRAVIR SODIUM [WHO-DD]', 'HY-15592A', 'CABOTEGRAVIR SODIUM [ORANGE BOOK]', 'AC-30853', 'CS-0007799', 'D10549', 'F11513', 'A935003', 'Q27257476', '(3S,11aR)-N-(2,4-Difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, sodium salt', '1229006-16-9', 'Monosodium (3S,11aR)-8-(((2,4-difluorophenyl)methyl)carbamoyl)-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo(3,2-a)pyrido(1,2-d)pyrazin-6-olate', 'Sodium(3S,11aR)-8-((2,4-difluorobenzyl)carbamoyl)-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazin-6-olate', 'Cabotegravir', 'Cabotegravir (sodium)', '1051375-13-3']	405.113627	1.23605	both	mcedrug	pluskal_fda_drugs_5005_I4_id
VTLCNEGVSVJLDN-MLGOLLRUSA-N	VTLCNEGVSVJLDN	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1	Cefazedone	['Cefazedone', '56187-47-4', 'Refosporen', 'Refosporene', 'Cefazedona', 'Cefazedonum', '(6R,7R)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefazedone (INN)', 'EMD-30087', '7Y86X0D799', '(6R,7R)-7-(2-(3,5-Dichloro-4-oxo-1(4H)-pyridyl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)-oct-2-ene-2-carboxylic acid', 'CEFAZEDONE [INN]', 'Cefazedone [INN:BAN]', 'Cefazedonum [INN-Latin]', 'Cefazedona [INN-Spanish]', '(6R,7R)-7-(2-(3,5-Dichloro-4-oxopyridin-1(4H)-yl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Refosporin sodium salt', 'Cefazedone, sodium salt', 'BRN 1097746', 'Cefazedon', 'Cefazedone acid', 'UNII-7Y86X0D799', 'Refosporen;Cefazedonum', 'NSC304118', 'CEFAZEDONE [MI]', 'Cefazedone (*sodium salt*)', 'CEFAZEDONE [WHO-DD]', 'Refosporin (*sodium salt*)', 'SCHEMBL49523', 'CHEMBL2107636', 'GTPL12203', 'DTXSID50204733', 'CHEBI:131731', 's4874', 'AKOS040759302', 'CCG-269995', 'DB13778', '(6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R-trans)7-(((3,5-Dichloro-4-oxo-1(4H)-pyridinyl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oxy-2-ene-2-carbox ylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-', 'AS-75724', 'HY-121144', 'CS-0079538', 'D07237', 'D95160', 'A936727', 'Q5057222', '(6R,7R)-7-(2-(3,5-Dichloro-4-oxopyridin-1(4H)-yl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R,7R)-7-[2-(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((2-(3,5-DICHLORO-4-OXO-1(4H)-PYRIDINYL)ACETYL)AMINO)-3-(((5-METHYL-1,3,4-THIADIAZOL-2-YL)THIO)METHYL)-8-OXO-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, monosodium salt, (6R-trans)-', '7-{[3,5-dichloro-4-oxopyridin-1(4H)-yl]acetamido}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid', 'Cefazedone', 'Cefazedone', '56187-47-4']	546.961237	2.583090000000001	both	mcedrug	pluskal_fda_drugs_5005_I4_id
RZJQGNCSTQAWON-UHFFFAOYSA-N	RZJQGNCSTQAWON	CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1	CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1	rofecoxib	"['rofecoxib', '162011-90-7', 'Vioxx', 'Ceoxx', 'MK 966', '4-(4-(Methylsulfonyl)phenyl)-3-phenylfuran-2(5H)-one', 'refecoxib', 'Vioxx Dolor', 'MK-966', '4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one', 'MK-0966', 'MK0966', '4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone', 'MK 0966', 'rofecoxibum', '3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one', 'CCRIS 8967', 'HSDB 7262', 'TRM-201', 'UNII-0QTW8Z7MCR', '0QTW8Z7MCR', 'NSC-720256', 'NSC-758705', 'CHEBI:8887', 'DTXSID2023567', 'M01AH02', '3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone', '4-(4-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone', '4-(p-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone', '3-Phenyl-4-(4-(methylsulfonyl)phenyl))-2(5H)-furanone', '2(5H)-Furanone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl-', '4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one', 'CHEMBL122', '4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one', 'DTXCID903567', 'TRM201', 'MK966', 'NSC720256', 'NSC 720256', 'NSC 758705', '2(5H)-Furanone, 4-(4-(methylsulfonyl)phenyl)-3-phenyl-', 'NCGC00095118-01', 'ROFECOXIB (MART.)', 'ROFECOXIB [MART.]', 'Vioxx (trademark)', 'SMR000466331', 'Vioxx (TN)', 'SR-01000762904', '3-phenyl-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone', 'Rofecoxib (JAN/USAN/INN)', 'Rofecoxib [USAN:INN:BAN]', 'Rofecoxib (Vioxx)', 'Rofecoxib [USAN]', 'KS-1107', 'MK 0996', 'Spectrum_000119', 'ROFECOXIB [INN]', 'ROFECOXIB [JAN]', 'SpecPlus_000669', 'ROFECOXIB [MI]', 'ROFECOXIB [HSDB]', 'Spectrum2_000446', 'Spectrum3_001153', 'Spectrum4_000631', 'Spectrum5_001598', 'ROFECOXIB [VANDF]', 'ROFECOXIB [WHO-DD]', 'SCHEMBL3050', 'BSPBio_002705', 'KBioGR_001242', 'KBioGR_002345', 'KBioSS_000559', 'KBioSS_002348', 'MLS000759440', 'MLS001165770', 'MLS001195623', 'MLS001424113', 'MLS006010091', 'BIDD:GT0399', 'DivK1c_006765', 'SPECTRUM1504235', 'SPBio_000492', '3-(4-methanesulfonylphenyl)-2-phenyl-2-buten-4-olide', 'GTPL2893', 'ROFECOXIB [ORANGE BOOK]', 'BDBM22369', 'KBio1_001709', 'KBio2_000559', 'KBio2_002345', 'KBio2_003127', 'KBio2_004913', 'KBio2_005695', 'KBio2_007481', 'KBio3_002205', 'KBio3_002825', 'EX-A708', 'cMAP_000024', 'HMS1922H11', 'HMS2051G16', 'HMS2089H20', 'HMS2093E04', 'HMS2232G21', 'HMS3371P11', 'HMS3393G16', 'HMS3651F16', 'HMS3713B07', 'HMS3750I17', 'HMS3885E05', 'Pharmakon1600-01504235', 'BCP03619', 'Tox21_111430', 'CCG-40253', 'MFCD00935806', 'NSC758705', 's3043', 'AKOS000280931', 'AB07701', 'CS-0997', 'DB00533', 'NC00132', 'SB19518', 'NCGC00095118-02', 'NCGC00095118-03', 'NCGC00095118-04', 'NCGC00095118-05', 'NCGC00095118-08', 'NCGC00095118-17', 'NCGC00095118-18', 'AC-28318', 'BR164362', 'HY-17372', 'NCI60_041175', 'SBI-0206774.P001', 'CAS-162011-90-7', 'FT-0631192', 'NS00003940', 'R0206', 'SW219668-1', 'C07590', 'D00568', 'AB00052090-06', 'AB00052090-08', 'AB00052090_09', 'AB00052090_10', 'EN300-7364304', 'A810324', 'L000912', 'Q411412', 'Q-201676', 'SR-01000762904-3', 'SR-01000762904-5', 'BRD-K21733600-001-02-6', 'BRD-K21733600-001-06-7', '3-(4-methanesulfonyl-phenyl)-2-phenyl-2-buten-4-olide', ""4-(4'-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone"", 'Z2037279770', '2(5H)-Furanone, 4-[4-(methyl-sulfonyl)phenyl]-3-phenyl-', '3-(Phenyl)-4-(4-(methylsulfonyl)phenyl)-2-(5H)-furanone', '3-Phenyl-4-(4-(Methylsulfonyl)Phenyl)-2-(5H)-Furanone', '4-(4-METHANESULFONYL-PHENYL)-3-PHENYL-5H-FURAN-2-ONE', '4-(4-methylsulfonylphenyl)-3-phenyl-2,5-dihydro-2-furanone', 'rofecoxib', 'Rofecoxib', '162011-90-7']"	314.06128	2.3402700000000003	missing	mcedrug	pluskal_fda_drugs_5005_I4_id
NQPDXQQQCQDHHW-UHFFFAOYSA-N	NQPDXQQQCQDHHW	CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1	CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1	Triclabendazole	"['Triclabendazole', '68786-66-3', 'Fasinex', '6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzo[d]imidazole', 'Egaten', 'Triclabendazol', 'Triclabendazolum', 'NVP-EGA230', 'EGA230B', 'CCRIS 8988', '5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzimidazole', 'CGA 89317', 'Triclabendazol [INN-Spanish]', 'Triclabendazolum [INN-Latin]', 'NSC-759250', 'DTXSID7043952', 'UNII-4784C8E03O', '6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole', '6-Chloro-5-(2,3-dichlorophenoxy)-2-methylthio-benzimidazole', '4784C8E03O', 'CPD000466357', 'MLS001424101', 'CHEMBL1086440', 'DTXCID5023952', '1H-Benzimidazole, 6-chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-', 'CGA89317', '1H-BENZIMIDAZOLE, 5-CHLORO-6-(2,3-DICHLOROPHENOXY)-2-(METHYLTHIO)-', 'NSC 759250', 'NCGC00164610-01', 'SMR000466357', '5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylthio)benzimidazole', '5-CHLORO-6-(2,3-DICHLOROPHENOXY)-2-(METHYLSULFANYL)-1H-1,3-BENZODIAZOLE', 'Triclabendazol (INN-Spanish)', 'Triclabendazolum (INN-Latin)', 'TRICLABENDAZOLE (MART.)', 'TRICLABENDAZOLE [MART.]', '6-chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzimidazole', '6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole', 'Fasinex (TN)', 'Egaten (TN)', '6-chloro-5-(2,3-dichlorophenoxy)-2-methylthiobenzimidazole', 'Triclabendazole Micronized', 'Triclabendazole 100 microg/mL in Acetonitrile', 'TRICLABENDAZOLE [MI]', 'Oprea1_236106', 'Triclabendazole (USAN/INN)', 'TRICLABENDAZOLE [INN]', 'cid_50248', 'MLS000759473', 'MLS000876812', 'SCHEMBL165712', 'TRICLABENDAZOLE [USAN]', 'TRICLABENDAZOLE [WHO-DD]', 'BDBM58491', 'CHEBI:94759', 'P02BX04', 'NQPDXQQQCQDHHW-UHFFFAOYSA-N', 'Triclabendazole [USAN:INN:BAN]', 'HMS2051E16', 'HMS2232D14', 'HMS3370H02', 'HMS3393E16', 'HMS3652M16', 'HMS3715P16', 'HMS3744I09', 'KUC103451N', 'Pharmakon1600-01505786', 'HY-B0621', 'Tox21_112231', 'CGA-89317', 'MFCD00864519', 'NSC759250', 's4114', 'TRICLABENDAZOLE [ORANGE BOOK]', 'AKOS005439340', 'AKOS015950804', 'AC-7627', 'AT10531', 'CCG-100881', 'CCG-268150', 'DB12245', 'KS-5329', 'NC00131', 'SB17173', 'NCGC00164610-02', 'SBI-0207022.P001', 'CAS-68786-66-3', 'FT-0602564', 'NS00000576', 'SW197511-2', 'T2826', 'D07364', 'AB00639964-10', 'AB00639964_12', 'AB00639964_13', 'A836250', 'Q419739', 'SR-01000759363', 'SR-01000759363-4', 'Triclabendazole, VETRANAL(TM), analytical standard', 'BRD-K81916719-001-05-5', 'Z3069281092', '6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)benzimidazole', 'Triclabendazole, EuropePharmacopoeia (EP) Reference Standard', ""5-Chloro-6-(2',3'-dichlorophenoxy)-2-(methylthio)benzimidazole"", '5-chloro-6-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzo[d]imidazole', '6-chloro-5-(2,3-dichlorophenoxy)-2-(methylsulfanyl)-1H-1,3-benzodiazole', '5-[2,3-bis(chloranyl)phenoxy]-6-chloranyl-2-methylsulfanyl-1H-benzimidazole', '6-CHLORO-2-(METHYLSULFANYL)-1H-1,3-BENZIMIDAZOL-5-YL (2,3-DICHLOROPHENYL) ETHER', '6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;Triclabendazole', 'Triclabendazole for system suitability, EuropePharmacopoeia (EP) Reference Standard', 'JA9', 'Triclabendazole', 'Triclabendazole', '68786-66-3']"	357.950117	4.576050000000002	both	mcedrug	pluskal_fda_drugs_5005_I4_id
KBKUJJFDSHBPPA-ZNCGZLKOSA-N	KBKUJJFDSHBPPA	CC(=O)OC1C(c2coc(=O)cc2)C2(C)CCC3C(CCC4(O)CC(O)CCC34C)C23OC13	CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1	Cinobufotalin	"['Cinobufotalin', '1108-68-5', 'CINOBUFOTLIN', 'NSC-90326', 'Cinobufagin metabolite m-2', 'L0QBZ37386', '5-beta-Bufa-20,22-dienolide, 14,15-beta-epoxy-3-beta,5,16-beta-trihydroxy-, 16-acetate', ""(1R,2R,2aR,3aS,3bR,5aS,7S,9aR,9bS,11aR)-5a,7-dihydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-2-yl acetate"", 'NSC 90326', 'Cinobufotalin?', 'UNII-L0QBZ37386', 'CINOBUFOTALIN [MI]', 'Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3beta,5beta,15beta,16beta)-', 'SCHEMBL643121', 'CINOBUFOTALIN [WHO-DD]', 'CHEMBL517341', 'DTXSID101026581', 'AMY40640', 'Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-', 'HY-N0880', 'NSC90326', 'MFCD28396383', 'AKOS030526073', 'CS-3698', 'AS-77576', 'Q63409230', '5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.,5,16.beta.-trihydroxy-, 16-acetate', '(3.BETA.,5.BETA.,15.BETA.,16.BETA.)-16-(ACETYLOXY)-14,15-EPOXY-3,5-DIHYDROXYBUFA-20,22-DIENOLIDE', '[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate', '14,15.BETA.-EPOXY-3.BETA.,5,16.BETA.-TRIHYDROXY-5.BETA.-BUFA-20,22-DIENOLIDE 16-ACETATE', 'Bufa-20, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-', 'Cinobufotalin', 'Cinobufotalin', '1108-68-5']"	458.230453	3.7599800000000014	both	mcedrug	pluskal_fda_drugs_5005_I4_id
HUMXXHTVHHLNRO-KAJVQRHHSA-N	HUMXXHTVHHLNRO	CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	prednisolone tebutate	['prednisolone tebutate', '7681-14-3', 'Hydeltra-TBA', 'Hydeltra-T.B.A.', 'Prednisolone 21-tert-butylacetate', 'Prednisolone Butylacetate', 'Codelcortone TBA', 'EINECS 231-661-5', 'UNII-1V7A1U282K', 'Anhydrous prednisolone tebutate', 'DTXSID8023505', 'Prednisolone tertiary butylacetate', '1V7A1U282K', 'Prednisolone butyl acetete', 'Prednisolone tebutate [USP]', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(3,3-dimethylbutyrate)', 'CHEBI:8381', 'DTXCID303505', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3,3-dimethylbutanoate', 'Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3,3-dimethyl-1-oxobutyl)oxy)-, (11beta)-', 'Pregna-1,4-diene-3,20-dione, 21-(3,3-dimethyl-1-oxobutoxy)-11,17-dihydroxy-, (11beta)-', 'Prednisolone tebutate (USP)', 'PREDNISOLONE TEBUTATE (MART.)', 'PREDNISOLONE TEBUTATE [MART.]', 'PREDNISOLONE TEBUTATE (USP-RS)', 'PREDNISOLONE TEBUTATE [USP-RS]', 'Predalone T.B.A.', 'PREDNISOLONE TEBUTATE (USP IMPURITY)', 'PREDNISOLONE TEBUTATE [USP IMPURITY]', 'PREDNISOLONE TEBUTATE (USP MONOGRAPH)', 'PREDNISOLONE TEBUTATE [USP MONOGRAPH]', 'codelcortone-TBA', 'Hydeltra-TBA (TN)', 'SCHEMBL40845', 'CHEMBL1200909', 'Prednisolone tebutate (JAN/USP)', 'prednisolone tertiary butyl acetate', 'PREDNISOLONE TEBUTATE [JAN]', 'Tox21_113662', 'HY-U00098', 'PREDNISOLONE TEBUTATE [VANDF]', 'AKOS040735344', 'CS-7134', 'DB14632', 'pregna-1,4-diene-3,20-dione, 21-(3,3-dimethyl-1-oxobutoxy)-11,17-dihydroxy-, (11 beta)-', 'NCGC00249886-01', 'MS-28394', 'PREDNISOLONE BUTYLACETATE [WHO-DD]', 'PREDNISOLONE TEBUTATE [GREEN BOOK]', 'CAS-7681-14-3', 'PREDNISOLONE TEBUTATE [ORANGE BOOK]', 'NS00037843', 'C08182', 'D00982', 'PREDNISOLONE 21-TERT-BUTYLACETATE [MI]', 'EN300-19767697', 'Q27108064', '(11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate', '11 beta,17 alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-tert-butyl acetate', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3,3-dimethylbutanoate', '2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 3,3-dimethylbutanoate', '7114-05-8', 'PREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-21-((3,3-DIMETHYL-1-OXOBUTYL)OXY)-, (11.BETA.)-', 'prednisolone tebutate', 'Prednisolone Tebutate', '7681-14-3']	458.266839	3.5447000000000024	both	mcedrug	pluskal_fda_drugs_5005_I5_id
MNJVRJDLRVPLFE-UHFFFAOYSA-N	MNJVRJDLRVPLFE	Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1	Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1	Etoricoxib	"['Etoricoxib', '202409-33-4', 'Arcoxia', 'Tauxib', 'Nucoxia', 'Algix', ""5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine"", 'MK-0663', 'MK-663', 'L-791456', 'MK 0663', ""5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine"", ""2,3'-Bipyridine, 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-"", 'MK0663', '5-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine', 'WRX4NFY03R', 'L791456', ""5-Chloro-6'-methyl-3-(p-(methylsulfonyl)phenyl)-2,3'-bipyridine"", 'CHEBI:6339', 'CHEMBL416146', 'DTXSID3046457', ""2,3'-Bipyridine, 5-chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-"", '5-chloro-2-(6-methylpyridin-3-yl)-3-(4-(methylsulfonyl)phenyl)pyridine', 'NCGC00164578-01', 'Etoricoxibe', 'Etropain', 'Torcoxia', 'Etoxib', ""5-Chloro-3-(4-methanesulfonyl-phenyl)-6'-methyl-[2,3']bipyridinyl"", 'MK-0663;L-791456', 'DTXCID1026457', 'Etoricoxib [USAN:INN:BAN]', 'Kingcox', 'MK 663', 'Etoricoxib [USAN]', 'CAS-202409-33-4', 'SR-05000001486', 'Etoricoxib (USAN/INN)', 'UNII-WRX4NFY03R', 'etoricoxibum', 'Etoricoxib- Bio-X', 'ETORICOXIB [MI]', 'ETORICOXIB [INN]', 'ETORICOXIB [MART.]', 'SCHEMBL4680', 'ETORICOXIB [WHO-DD]', 'GTPL2896', 'HMS2090A05', 'HMS3713P20', 'HMS3885H14', 'AMY30994', 'BCP06428', 'EX-A2642', 'Tox21 112206', 'Tox21_112206', ""5-Chloro-6'-methyl-3-(4-(methylsulfonyl)-phenyl)-2,3'-bipyridine"", 'BDBM50072064', 'Etoricoxib; MK-663; MK-0663', 'MFCD06797512', 's4651', 'AKOS016010125', 'Tox21_112206_1', 'CCG-220639', 'CS-1047', 'DB01628', 'SB18988', 'NCGC00164578-02', '5CH', 'AC-29052', 'AS-17761', 'BC164436', 'HY-15321', 'FT-0602793', 'FT-0668437', 'NS00005633', 'D03710', 'Etoricoxib, VETRANAL(TM), analytical standard', 'AB01275483-01', 'A848896', 'EN300-18530864', 'L001141', 'Q631202', 'J-013140', 'SR-05000001486-1', 'SR-05000001486-2', 'BRD-K54770957-001-01-9', 'BRD-K54770957-001-02-7', 'F2173-0490', 'Z2216907255', 'Etoricoxib, United States Pharmacopeia (USP) Reference Standard', ""5-chloro-3-(4-methanesulfonylphenyl)-6'-methyl-2,3'-bipyridine"", ""5-Chloro-3-(4-methanesulfonyl-phenyl)-6''''-methyl-[2,3'''']bipyridinyl"", ""5-Chloro-3-(4-methanesulfonyl-phenyl)-6''-methyl-[2,3'']bipyridinyl"", '5-chloro-3-(4-methanesulfonylphenyl)-2-(6-methylpyridin-3-yl)pyridine', ""5-chloro-6''-methyl-3-[4-(methylsulfonyl)phenyl]-2,3''-bipyridine"", 'Etoricoxib', 'Etoricoxib', '202409-33-4']"	358.054276	3.253160000000002	positive	mcedrug	pluskal_fda_drugs_5005_I5_id
OZOMQRBLCMDCEG-VIZOYTHASA-N	OZOMQRBLCMDCEG	O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	dantrolene	['dantrolene', 'Dantroleno', '7261-97-4', 'Dantrolenum [INN-Latin]', 'Dantrolenum', 'Dantroleno [INN-Spanish]', 'HSDB 3050', '1-((5-(p-Nitrophenyl)furfurylidene)amino)hydantoin', 'UNII-F64QU97QCR', 'F-368', 'EINECS 230-684-8', 'F64QU97QCR', 'Ryanodex', 'BRN 0705189', '833480-90-3', '2,4-Imidazolidinedione, 1-(((5-(4-nitrophenyl)-2-furanyl)methylene)amino)-', 'Hydantoin, 1-((5-(p-nitrophenyl)furfurylidene)amino)-', '1-(((5-(4-Nitrophenyl)-2-furanyl)methylene)amino)-2,4-imidazolidinedione', '1-(((5-(4-Nitrophenyl)furan-2-yl)methylene)amino)imidazolidine-2,4-dione', '1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione', 'Dantrolenum (INN-Latin)', '85008-71-5', 'Dantroleno (INN-Spanish)', '1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione', 'DANTROLENE (USP-RS)', 'DANTROLENE [USP-RS]', '1-[[5-(p-Nitrophenyl)furfurylidene]amino]hydantoin', '1-[[[5-(4-Nitrophenyl)-2-furanyl]methylene]amino]-2,4-imidazolidinedione', '2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-', '1-(((5-(4-NITROPHENYL)-2-FURYL)METHYLENE)AMINO)IMIDAZOLIDINE-2,4-DIONE', '1185234-99-4', 'NCGC00163132-01', 'Dantrolene (USAN/INN)', 'DTXSID7022881', 'Dantrolene [USAN:INN:BAN]', '1-(((5-(4-nitrophenyl)furan-2-yl)methylidene)amino)imidazolidine-2,4-dione', 'DANTROLENE [MI]', 'DANTROLENE [INN]', 'Prestwick2_000291', 'Prestwick3_000291', 'Spectrum5_001752', 'DANTROLENE [HSDB]', 'DANTROLENE [USAN]', 'DANTROLENE [VANDF]', 'DANTROLENE [WHO-DD]', 'Lopac0_000424', 'SCHEMBL40893', 'BSPBio_000222', 'BSPBio_001305', 'BSPBio_003074', 'BIDD:GT0187', 'BPBio1_000246', 'DTXCID602881', 'CHEMBL1201288', 'SCHEMBL12417164', 'BCBcMAP01_000067', 'AMY8921', 'DTXSID70873546', 'M03CA01', '(E)-1-(((5-(4-nitrophenyl)furan-2-yl)methylene)amino)imidazolidine-2,4-dione', 'HMS1361B07', 'HMS1791B07', 'HMS1989B07', 'HMS3402B07', 'BDBM50198767', 'AKOS040759404', 'DB01219', '1-({(1E)-[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione', 'IDI1_000898', 'IDI1_033775', 'NCGC00163402-01', 'NCGC00163402-02', 'NCGC00163402-03', 'NCGC00188950-01', 'BS-48947', 'HY-12542', 'CS-0011998', 'C06939', 'D02347', 'EN300-119181', 'EN300-21037765', 'SR-01000076241-8', 'BRD-K81272440-001-02-6', 'BRD-K81272440-236-05-1', 'Z91274084', 'HYDANTOIN, 1-((5-(P-NITROPHENYL)FURFURYLIDENE)AMINO-', '1-[5-(4-nitro-phenyl)-furan-2-ylmethyleneamino]-imidazolidine-2,4-dione', '1-(((E)-[5-(4-Nitrophenyl)-2-furyl]methylidene)amino)-2,4-imidazolidinedione #', '1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione', '[4-(5-{(E)-[(2,4-Dioxoimidazolidin-1-yl)imino]methyl}furan-2-yl)phenyl](hydroxy)oxoammonium', 'Dantrolene (sodium hemiheptahydrate)', '24868-20-0', 'dantrolene', 'Dantrolene (sodium hemiheptahydrate)', '24868-20-0']	314.065119	0.9251599999999998	both	mcedrug	pluskal_fda_drugs_5005_I5_id
SYTNEMZCCLUTNX-NPMXOYFQSA-N	SYTNEMZCCLUTNX	CC(c1nc(-c2ccc(C#N)cc2)cs1)C(Cn1cncn1)(OCOP(=O)(O)O)c1c(F)cc(F)cc1	C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1c(F)cc(F)cc1	Fosravuconazole	['Fosravuconazole', '351227-64-0', 'Fosravuconazole [INN]', 'BMS-379224', 'Ravuconazole phosphoester', 'Ravuconazole methylphosphate', 'E1224 FREE ACID', 'Ravuconazole methyl phosphate', 'E-1224 FREE ACID', 'CHEBI:34549', 'L4Q6O5430L', 'BMS 379224', '(((2R,3R)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-yl)oxy)methyl dihydrogen phosphate', '[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate', 'Benzonitrile, 4-(2-((1R,2R)-2-(2,4-difluorophenyl)-1-methyl-2-((phosphonooxy)methoxy)-3-(1H-1,2,4-triazol-1-yl)propyl)-4-thiazolyl)-', 'Benzonitrile, 4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-1-methyl-2-[(phosphonooxy)methoxy]-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-', 'UNII-L4Q6O5430L', 'FOSRAVUCONAZOLE [MI]', 'CHEMBL333325', 'SCHEMBL1434200', 'FOSRAVUCONAZOLE [WHO-DD]', 'DTXSID70188627', 'EX-A8007', 'AKOS040741763', 'DB15204', 'HY-16779', 'CS-0012407', 'NS00133773', 'Q27116141', 'Fosravuconazole', 'Fosravuconazole', '351227-64-0']	547.089083	3.789930000000002	both	mcedrug	pluskal_fda_drugs_5005_I5_id
FZNCGRZWXLXZSZ-CIQUZCHMSA-N	FZNCGRZWXLXZSZ	OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O	OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	voglibose	['voglibose', '83480-29-9', 'Basen', 'Glustat', 'AO-128', 'AO 128', 'A-71100', '(1S,2S,3R,4S,5S)-5-((1,3-dihydroxypropan-2-yl)amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol', 'CHEMBL476960', 'DTXSID2021442', 'S77P977AG8', '3,4-Dideoxy-4-((2-hydroxy-1-(hydroxymethyl)ethyl)amino)-2-C-(hydroxymethyl)-D-epi-inositol', '(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol', '(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol', 'DTXCID901442', 'Voglibosum', 'Basen OD', 'Voglibose [INN]', 'CAS-83480-29-9', 'Basen (TN)', 'Voglibose [USAN:INN]', 'Voglibosum [INN-Latin]', 'Voglibosa [INN-Spanish]', 'N-(1,3-Dihydroxy-2-propyl)valiolamine', 'UNII-S77P977AG8', 'CCRIS 4540', 'NCGC00164595-01', 'Voglibose- Bio-X', '3,4-Dideoxy-4-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-2-C-(hydroxymethyl)-D-epi-inositol', 'VOG', 'VOGLIBOSE [JAN]', 'VOGLIBOSE [MI]', 'VOGLIBOSE [USAN]', 'VOGLIBOSE [MART.]', 'SCHEMBL5882', 'VOGLIBOSE [WHO-DD]', 'A 71100', '(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol', 'MLS003882582', 'Voglibose (JP17/USAN/INN)', 'CHEBI:32300', 'FZNCGRZWXLXZSZ-CIQUZCHMSA-N', 'BCPP000020', 'DTXSID501031239', 'HMS3414A17', 'HMS3678A17', 'Voglibose, >=97.0% (TLC)', '112653-29-9', 'HY-B0025', 'Tox21_112220', 'BDBM50263044', 's4101', 'AKOS015950839', 'Tox21_112220_1', 'CCG-267119', 'DB04878', 'NCGC00164595-02', '(1S,2S,3R,4S,5S)-5-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol', '3,4-DIDEOXY-4-[[2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]AMINO]-2-C-(HYDROXYMETHYL)-D-EPINOSITOL', 'BV164530', 'SMR002530327', 'NS00069197', 'A25630', 'D01665', 'AB01566929_01', 'SR-01000883931', 'Q-101310', 'Q7939403', 'SR-01000883931-1', 'BRD-K66850609-001-01-7', 'BRD-K66850609-001-07-4', '(1R,2R,3S,4R,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol', 'D-epi-Inositol, 3,4-dideoxy-4-((2-hydroxy-1-(hydroxymethyl)ethyl)amino)-2-C-(hydroxymethyl)-', 'voglibose', 'Voglibose', '83480-29-9']	267.131802	-4.492399999999994	both	mcedrug	pluskal_fda_drugs_5005_I5_id
JWZZKOKVBUJMES-UHFFFAOYSA-N	JWZZKOKVBUJMES	CC(C)NCC(O)c1cc(O)c(O)cc1	CC(C)NCC(O)c1cc(O)c(O)cc1	isoproterenol	['isoproterenol', 'Isoprenaline', '7683-59-2', 'Isopropydrin', 'Novodrin', 'Asiprenol', 'Assiprenol', 'Bellasthman', 'Isoprenalin', 'Respifral', 'Aludrine', 'Asmalar', 'Norisodrine', 'Neodrenal', 'Proternol', 'neo-Epinine', 'Isopropylarterenol', 'Isonorin', 'Saventrine', 'Isonorene', 'Aludrin', 'Isadrine', 'Isorenin', 'Lomupren', 'N-Isopropylnoradrenaline', 'Isopropyladrenaline', 'Isopropylnorepinephrine', 'N-Isopropylnorepinephrine', 'Isupren', 'Vapo-N-iso', 'Isopropylnoradrenaline', 'Isopropyl noradrenaline', 'dl-Isadrine', 'Racemic isoprenaline', 'Racemic isoproterenol', '(+-)-Isoproterenol', 'DL-ISOPROTERENOL', 'Isoprenalinum', 'Isoproterenolum', 'Epinephrine isopropyl homolog', '(+-)-Isoprenaline', 'Isoprenalina', 'Aleudrin', 'Aleudrine', 'DL(+-)-Isoproterenol', 'Dihydroxyphenylethanolisopropylamine', 'WIN 5162', '1-(3,4-Dihydroxyphenyl)-2-(isopropylamino)ethanol', '4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol', 'ICI 46399', 'Isoprenalinum [INN-Latin]', 'Isoprenalina [INN-Spanish]', '1-(3,4-Dihydroxyphenyl)-2-isopropylaminoethanol', '149-53-1', 'alpha-(Isopropylaminomethyl)protocatechuyl alcohol', 'CCRIS 3081', '1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-', 'N-Isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine', '4-(1-Hydroxy-2-((1-methylethyl)amino)ethyl)-1,2-benzenediol', 'NSC 9975', 'NSC-9975', '1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-', 'EINECS 231-687-7', 'NSC 33791', 'NSC-33791', 'UNII-L628TT009W', 'BRN 2213857', 'Isoprenaline (INN)', 'Isoprenaline [INN]', 'Isopropylaminomethyl-3,4-dihydroxyphenyl carbinol', 'Isoproterenol dl-form', 'DTXSID4023175', 'CHEBI:64317', 'L628TT009W', '3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol', 'CHEMBL434', 'Protocatechuyl alcohol, alpha-(isopropylaminomethyl)-', '4-(1-Hydroxy-2-(isopropylamino)ethyl)benzene-1,2-diol', 'DTXCID603175', 'Isopropylaminomethyl(3,4-dihydroxyphenyl)carbinol', '7683-59-2 (free)', '3-13-00-02387 (Beilstein Handbook Reference)', 'NSC33791', '3,4-dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol', 'NCGC00015558-06', '3,4-Dihydroxy-.alpha.-(isopropylaminomethyl)-benzyl alcohol', 'A-21', 'Isoproterenol [JAN]', 'Benzyl alcohol, 3,4-dihydroxy-alpha-((isopropylamino)methyl)-', 'Protocatechuyl alcohol,-', 'Isoprenalinum (INN-Latin)', 'Isoprenalina (INN-Spanish)', 'ISOPRENALINE (MART.)', 'ISOPRENALINE [MART.]', '.alpha.-(Isopropylaminomoethyl)protocatechuyl alcohol', 'Isoproterenol Chloride', 'WLN: QR BQ DYQ1MY1&1', '3,4-Dihydroxy-.alpha.-[(isopropylamino)methyl]benzyl alcohol', '4-{1-hydroxy-2-[(1-methylethyl)amino]ethyl}benzene-1,2-diol', 'CAS-7683-59-2', 'ISOPROP', 'Noradrenaline, Isopropyl', '1, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-', '4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol', '4-(1-hydroxy-2-(propan-2-ylamino)ethyl)benzene-1,2-diol', 'Benzyl alcohol,4-dihydroxy-.alpha.-[(isopropylamino)methyl]-', 'Isoproterenol-l', 'Isoproterenol;', '3,4-DIHYDROXY-.ALPHA.-((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL', '4-[1-Hydroxy-2-(isopropylamino)ethyl]-1,2-benzenediol', 'Isoproterenol (-)', 'Isoproterenol,(+)', 'ISOPROTERONOL', 'Isuprel (Salt/Mix)', 'Izadrin (Salt/Mix)', 'Euspiran (Salt/Mix)', 'L-Isoproterenol; Levisoprenaline; Proternol L', '(+/-)-isoprenaline', '(+/-)-isoproterenol', 'Spectrum_000949', 'Prestwick0_001097', 'Prestwick1_001097', 'Prestwick2_001097', 'Spectrum2_001061', 'Spectrum3_000474', 'Spectrum4_000024', 'Spectrum5_000880', '(.+/-.)-Isoprenaline', 'ISOPROTERENOL [MI]', '(.+/-.)-Isoproterenol', 'SCHEMBL4165', 'DL(.+/-.)-Isoproterenol', 'Lopac0_000711', 'Oprea1_009434', 'BSPBio_002208', 'GTPL536', 'ISOPROTERENOL [VANDF]', 'KBioGR_000427', 'KBioSS_001429', 'DivK1c_000894', 'ISOPRENALINE [WHO-DD]', 'SPBio_001042', 'SPBio_003057', 'SGCUT00015', '4-(1-Hydroxy-2(isopropylamino)ethyl)-benzene 1,2-diol', 'BDBM25392', 'KBio1_000894', 'KBio2_001429', 'KBio2_003997', 'KBio2_006565', 'KBio3_001428', 'C01CA02', 'NSC9975', 'R03AB02', 'R03CB01', 'NINDS_000894', '4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol', 'HMS2089A12', 'HMS3742A11', 'ISOPROTERENOL DL-FORM [MI]', 'BCP09043', 'to_000062', '(A+/-)-Isoproterenol hydrochloride', 'Tox21_110172', 'PDSP1_001425', 'PDSP2_001409', 'AKOS015913894', 'Tox21_110172_1', 'CCG-204727', 'CCG-204796', 'DB01064', 'SDCCGSBI-0050620.P003', 'SDCCGSBI-0050689.P005', 'IDI1_000894', 'NCGC00015558-04', 'NCGC00015558-05', 'NCGC00015558-07', 'NCGC00015558-08', 'NCGC00015558-09', 'NCGC00015558-10', 'NCGC00015558-11', 'NCGC00015558-12', 'NCGC00015558-14', 'NCGC00015558-25', 'NCGC00016665-02', 'NCGC00025274-03', 'NCGC00025274-04', 'NCGC00162220-01', '114-45-4', 'TS-08150', 'SBI-0050689.P004', 'HY-108353', 'CS-0028436', 'NS00001320', 'C07056', 'D08090', 'EN300-148243', 'AB00053487-09', 'AB00053487-10', 'AB00053487_11', 'AB00053487_12', 'AG-219/03618046', 'L000936', 'Q415550', '.alpha.-(Isopropylaminomethyl)protocatechuyl alcohol', 'Protocatechuyl alcohol,.alpha.-(isopropylamino-methyl),-', '4-[1-Hydroxy-2-(isopropylamino)ethyl]-1,2-benzenediol #', 'N-Isopropyl-.beta.-dihydroxyphenyl-.beta.-hydroxyethylamine', '4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;hydrochloride', '4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol, 2', 'Benzyl alcohol, 3,4-dihydroxy-.alpha.-((isopropylamino)methyl)-', 'Iso', 'Isoprenaline (hydrochloride)', '51-30-9', 'isoproterenol', 'Isoprenaline (hydrochloride)', '51-30-9']	211.120843	0.1496699999999999	both	mcedrug	pluskal_fda_drugs_5005_I5_id
LQZAIAZUDWIVPM-SRVKXCTJSA-N	LQZAIAZUDWIVPM	CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O	CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	Taltirelin	['Taltirelin', '103300-74-9', 'Taltirelin Acetate', 'Ceredist', 'TA 0910', 'TA-0910', 'Taltirelin [INN]', 'DOZ62MV6A5', '(S)-N-((S)-1-((S)-2-Carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide', 'DTXSID0043763', 'NCGC00181033-01', '(1-methyl-4,5-dihydroorotyl)-histidyl-prolinamide', '(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'UNII-DOZ62MV6A5', 'taltirelina', 'taltireline', 'taltirelinum', 'CCRIS 8513', 'TALTIRELIN [MI]', 'TALTIRELIN [MART.]', '(-)-N-(((S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-L-prolinamide', 'N-[[(4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]carbonyl]-L-histidyl-L-prolinamide', 'TALTIRELIN [WHO-DD]', '(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'SCHEMBL194528', 'GTPL2143', 'CHEMBL2107016', 'DTXCID8023763', 'SCHEMBL21219549', 'SCHEMBL22077031', 'CHEBI:135653', 'BCPP000053', 'AMY22588', 'BCP02001', 'HY-B0596', 'Tox21_112682', 'AKOS015920135', 'AKOS015969113', 'L-Prolinamide, N-(((4S)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-', 'L-Prolinamide, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-, (S)-', 'NCGC00381723-02', 'AC-23956', 'CAS-103300-74-9', 'NS00123276', 'J-000925', 'Q7680336', '(1-methyl-(s)-4,5-dihydroorotyl)-l-histidyl-l-prolinamide', '1-methyl-(S)-4,5-dihydroorotyl-L-histidyl-L-prolinamide', 'METHYL5-(PROPAN-2-YL)-1,2-OXAZOLE-3-CARBOXYLATE', 'N-{[(4S)-1-methyl-2,6-dioxohexahydropyrimidin-4-yl]carbonyl}-L-histidyl-L-prolinamide', '(S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide', '1549593-23-8', 'Taltirelin (acetate)', '(S)-N-((S)-1-((S)-2-Carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide acetate', 'acetic acid;(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'TA-0910 acetate', 'HY-B0596A', 'TA-0910 acetateTA-0910 acetate', 'AKOS040739775', 'MS-28572', 'CS-0095436', 'G13908', '(S)-N-((S)-1-((S)-2-Carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamideacetate', 'Taltirelin', 'Taltirelin (acetate)', '1549593-23-8']	405.176067	-2.2011099999999963	both	mcedrug	pluskal_fda_drugs_5005_I5_id
YREYEVIYCVEVJK-UHFFFAOYSA-N	YREYEVIYCVEVJK	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C	rabeprazole	['rabeprazole', '117976-89-3', 'Aciphex', 'Habeprazole', 'pariprazole', 'Eraloc', 'Pariets', 'Rabeloc', 'rabeprazol', 'CHEBI:8768', 'HSDB 7321', 'LY307640', '2-(((4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'Rabeprazole (INN)', '2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole', 'UNII-32828355LL', 'E-3810 (PPI)', '2-(((4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', '32828355LL', 'DTXSID3044122', '2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole', '2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole', 'LY-307640', 'RABEPRAZOLE [INN]', 'Rabeprazole [INN:BAN]', '1H-Benzimidazole, 2-(((4-(3-methoxypropoxy)-3-methyl-2-pyridinyl)methyl)sulfinyl)-', '1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-', '2-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole', 'E3810', '(R)-2-(((4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '2-((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methylsulfinyl)-1H-benzimidazole', 'Eraloc (TN)', 'rabeprazolum', '2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '2-[{4-(3-methoxypropoxy)-3-methylpyridin-2-yl}methylsulfinyl]-1H-benzimidazole', '2-{[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl}-1H-benzimidazole', '2--1H-benzimidazole', 'LY 307640', 'RABEPRAZOLE [MI]', 'RABEPRAZOLE [HSDB]', 'RABEPRAZOLE [VANDF]', 'CHEMBL1219', 'SCHEMBL23336', 'RABEPRAZOLE [WHO-DD]', 'MLS001401446', 'BIDD:GT0019', 'GTPL7290', 'DTXCID1024122', 'A02BC04', 'YREYEVIYCVEVJK-UHFFFAOYSA-N', 'HMS2052P03', 'HMS3394P03', 'AMY10338', 'BCP06638', 'HY-B0656', 'BDBM50070209', 'MFCD00868879', 's4845', 'AKOS015895259', 'CCG-101158', 'DB01129', 'NC00408', 'PB21725', 'NCGC00388029-07', 'NCGC00388029-09', 'AS-34993', 'SMR000469174', 'SBI-0206867.P001', 'FT-0602569', 'FT-0674301', 'FT-0674302', 'NS00006247', 'Q3515', 'C07864', 'D08463', 'AB00698237-06', 'EN300-7404394', 'A803856', 'SR-01000763041', 'J-003691', 'SR-01000763041-3', 'BRD-A39390670-236-04-0', '(S)-2-(((4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '2-((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-methyl] sulfinyl]-1H-benzimidazole', '2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-methyl]sulfinyl]-1H-benzimidazole', '2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole;Rabeprazole', '2-{4-(3-Methoxypropoxy)-3-methylpyridine-2-yl}methylsulfinyl-1H-benzimidazole', '2[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', '2-(((4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl)methyl)sulfinyl)-1H- benzimidazole(National Library of Medicine, SIS; ChemIDplus Record for Rabeprazole (117976-89-3) Available from, as of August 11, 2005: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp)', 'RABEPRAZOLE SODIUM', '117976-90-6', 'Rebeprazole sodium', 'Pariet', 'Rabeprazole sodium salt', 'Aciphex Sprinkle', 'Sodium rabeprazole', '(S)-Rabeprazole Sodium Salt', 'LY307640 sodium', 'Dexrabeprazole sodium', 'Idiazole', 'Rabeprazole (sodium)', 'Rabicip', 'Pepcia', 'Rabeprazole na', 'LY 307640 sodium', 'Rabeprazole sodium [USAN]', 'CHEBI:8769', '171440-19-0', 'E-3810 SODIUM', 'UNII-3L36P16U4R', 'DTXSID3044205', 'LY-307640 SODIUM', '3L36P16U4R', 'NSC-759270', '1H-Benzimidazole, 2-(((4-(3-methoxypropoxy)-3-methyl-2-pyridinyl)methyl)sulfinyl)-, sodium salt', 'DTXCID1024205', '(R)-Rabeprazole-d3 Sodium Salt', '2-(((4-(3-Methoxypropoxy)-3-methyl-2-pyridyl)methyl)sulfinyl)benzimidazole sodium salt', 'sodium;2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]benzimidazol-1-ide', 'NSC 759270', '1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-, sodium salt (1:1)', 'RABEPRAZOLE SODIUM (MART.)', 'RABEPRAZOLE SODIUM [MART.]', 'RABEPRAZOLE SODIUM (USP-RS)', 'RABEPRAZOLE SODIUM [USP-RS]', 'Aciphex Sodium', 'Habeprazole Sodium', 'Sodium 2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide', 'sodium 2-((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methylsulfinyl)benzo[d]imidazol-1-ide', 'sodium 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide', 'RABEPRAZOLE SODIUM (EP MONOGRAPH)', 'RABEPRAZOLE SODIUM [EP MONOGRAPH]', 'RABEPRAZOLE SODIUM (USP MONOGRAPH)', 'RABEPRAZOLE SODIUM [USP MONOGRAPH]', 'SMR000550493', 'Sodium, Rabeprazole', 'CAS-117976-90-6', 'NCGC00159518-02', 'E 3810', 'pariete', 'Rablet', 'Pariprazole sodium', '2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl]methyl]sulfinyl]benzimidazole sodium salt', 'sodium 2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)benzimidazol-1-ide', 'Dexrabeprazolesodium', 'Rebeprazole sodium;', 'Aciphex (TN)', 'Pariet (TN)', 'Rabeprazole SodiumDR', 'Rabeprazole sodium- Bio-X', 'MLS001165734', 'MLS006010621', 'SCHEMBL140494', 'RABEPRAZOLE NA [VANDF]', 'RABERPRAZOLE SODIUM D/R', 'CHEMBL1200930', 'RABEPRAZOLE SODIUM [JAN]', 'HY-B0656A', 'Rabeprazole sodium (JP17/USP)', 'EX-A176', 'rabeprazole sodium delayed-release', 'KRCQSTCYZUOBHN-UHFFFAOYSA-N', '(Former JAN: Sodium Rabeprazole)', 'HMS2093H10', 'HMS2231E04', 'HMS3373B05', 'BCP06639', 'RABEPRAZOLE SODIUM [WHO-DD]', 'Tox21_111736', 'Tox21_302317', 'AC-715', 'BDBM50247881', 'MFCD02092688', 'RABEPRAZOLE SODIUM SALT [MI]', 's4665', 'Rabeprazole sodium, >=98% (HPLC)', 'AKOS015895734', 'AKOS015962116', 'AKOS025310160', 'Tox21_111736_1', 'AM81231', 'CCG-213574', 'CCG-268423', 'RABEPRAZOLE SODIUM [ORANGE BOOK]', 'NCGC00159518-05', 'NCGC00255838-01', 'AS-13338', 'BR167318', 'FT-0631090', 'FT-0689461', 'R0115', 'C07865', 'D00724', 'F17418', 'SR-01000799133', 'J-010726', 'Q-201655', 'SR-01000799133-2', 'Q27108142', '[2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]benzimidazol-1-yl]sodium', 'sodium;2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole', '2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole, Sodium Salt', 'Monosodium (RS)-2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1H-benzimidazolide', 'Sodium (S)-2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide', 'rabeprazole', 'Rabeprazole (sodium)', '117976-90-6']	359.130363	1.88116	both	mcedrug	pluskal_fda_drugs_5005_I6_id
IUBSYMUCCVWXPE-UHFFFAOYSA-N	IUBSYMUCCVWXPE	COCCc1ccc(OCC(O)CNC(C)C)cc1	COCCc1ccc(OCC(O)CNC(C)C)cc1	metoprolol	['metoprolol', '51384-51-1', '(RS)-Metoprolol', 'Beatrolol', 'dl-Metoprolol', '37350-58-6', 'Seroken', 'Spesicor', 'Metohexal', 'Preblok', 'Toprol', 'Meijoprolol', 'Metoprololum', 'Selo-Zok', 'Presolol', 'Loresor', 'Neobloc', 'Metrol', 'rac Metoprolol-d7', 'TOPROL-XL', '1-(Isopropylamino)-3-(4-(2-methoxyethyl)phenoxy)propan-2-ol', 'CGP 2175', 'Metoprololum [INN-Latin]', '1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol', 'CGP-2175', '(+/-)-Metoprolol', 'Metoprolol slow release', 'CCRIS 4198', 'HSDB 6531', 'UNII-GEB06NHM23', 'GEB06NHM23', 'CHEBI:6904', '1-[4-(2-methoxyethyl)phenoxy]-3-propan-2-ylamino-propan-2-ol', 'DTXSID2023309', 'CHEMBL13', 'EINECS 257-166-4', '1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol', '2-Propanol, 1-(4-(2-methoxyethyl)phenoxy)-3-((1-methylethyl)amino)-', 'DTXCID503309', 'Betalok', 'Spesikor', 'METOPROLOL, (+/-)-', '51384-51-1 (free base)', 'GP-2175E', 'H-93/26', 'Lopresoretic', '2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-', 'Metoprololum (INN-Latin)', 'METOPROLOL (MART.)', 'METOPROLOL [MART.]', 'Metoprolol [USAN:INN:BAN]', '1-(4-(2-methoxyethyl)phenoxy)-3-(propan-2-ylamino)propan-2-ol', '{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine', '1-(4-(2-Methoxyethyl)-phenoxy)-3-((1-methylethyl)amino)-2-propanol', '1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol', '(+/-)-1-(Isopropylamino)-3-(p-(beta-methoxyethyl)phenoxy)-2-propanol', '1-(4-(2-METHOXYETHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-2-PROPANOL', '1-[(1-methylethyl)amino]-3-({4-[2-(methyloxy)ethyl]phenyl}oxy)propan-2-ol', '2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-, (.+/-.)-', 'LOPRESSIDONE', 'CGP2175', 'Metoprolol (USAN/INN)', 'metoprololo', 'rac Metoprolol', 'Lopresol (Salt/Mix)', 'METOPROLOL [MI]', 'Lopresoretic (Salt/Mix)', 'METOPROLOL [INN]', '(.+/-.)-Metoprolol', 'METOPROLOL [HSDB]', 'METOPROLOL [USAN]', 'METOPROLOL [VANDF]', '2-Propanol, 1-(4-(2-methoxyethyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-', 'SCHEMBL4093', 'METOPROLOL [WHO-DD]', 'GTPL553', '1-(Isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]-2-propanol', 'H 93/26 (Salt/Mix)', 'BDBM25756', 'C07AB02', 'HMS2090B15', 'HMS3886O04', 'BCA38451', 'BCP09038', 'Tox21_303972', 'MFCD00599534', 's5430', 'AKOS005927923', 'BG-0006', 'CCG-204813', 'CS-3159', 'DB00264', 'SDCCGSBI-0050706.P005', 'NCGC00021148-03', 'NCGC00021148-04', 'NCGC00021148-05', 'NCGC00021148-21', 'NCGC00356981-01', '54163-88-1', 'AC-19022', 'HY-17503', 'SBI-0050706.P004', '3-BROMO-4,5-DIHYDROXYBENZYLALCOHOL', 'CAS-51384-51-1', 'A2878', 'AB00053499', 'NS00000197', 'C07202', 'D02358', 'EN300-317058', 'AB00053499-21', 'AB00053499_22', 'AB00053499_23', 'A823609', 'A871296', 'L000669', 'Q409468', 'Q-201400', 'SR-01000003148-2', 'BRD-A03623303-045-02-0', 'BRD-A03623303-045-05-3', 'Z398538014', '1-(Isopropylamino)-3-[p-(2-methoxyethyl)phenoxy]-2-propanol', '1-Isopropylamino-3-[4-(2-methoxy-ethyl)-phenoxy]-propan-2-ol', '(2R,3R)-2,3-dihydroxysuccinic acid;1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol', 'metoprolol', 'Metoprolol', '51384-51-1']	267.183444	1.0960799999999995	positive	mcedrug	pluskal_fda_drugs_5005_I6_id
LPAUOXUZGSBGDU-ULCCENQXSA-N	LPAUOXUZGSBGDU	CCCN=C1SC(=Cc2cc(Cl)c(OCC(O)CO)cc2)C(=O)N1c1ccccc1C	CCCN=C1S/C(=C\c2cc(Cl)c(OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1C	Ponesimod	['Ponesimod', '854107-55-4', 'ACT-128800', 'Ponvory', '5G7AKV2MKP', 'CHEMBL1096146', 'ACT128800', '(Z)-5-((Z)-3-chloro-4-((R)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one', '(2Z,5Z)-5-(3-Chloro-4-((2R)-2,3-dihydroxypropoxy)phenylmethylidene)-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one', '(5Z)-5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one', 'UNII-5G7AKV2MKP', 'Ponesimod [INN]', '4-Thiazolidinone, 5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylene]-3-(2-methylphenyl)-2-(propylimino)-, (2Z,5Z)-', 'Ponesimod [USAN:INN]', '4-THIAZOLIDINONE, 5-((3-CHLORO-4-((2R)-2,3-DIHYDROXYPROPOXY)PHENYL)METHYLENE)-3-(2-METHYLPHENYL)-2-(PROPYLIMINO)-, (2Z,5Z)-', 'ACT 128800', 'Ponesimod (USAN/INN)', 'PONESIMOD [USAN]', 'PONESIMOD [WHO-DD]', 'Ponesimod,ACT-128800', 'GTPL9320', 'Ponesimod (ACT-128800)', 'PONESIMOD [ORANGE BOOK]', 'SCHEMBL15477934', 'SCHEMBL15477937', 'DTXSID50234631', 'AMY23424', 'ENB-0040', 'EX-A1417', 'BDBM50316768', 'MFCD18207776', 's8241', 'AKOS022180266', 'AT27979', 'CCG-269345', 'Compound 8bo [PMID:20446681]', 'DB12016', '(2Z,5Z)-5-(3-Chloro-4-((R)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one', 'AC-30921', 'AS-35140', 'BP175283', 'HY-10569', 'NS00072082', 'D11215', '(2Z,5Z)-5-(3-CHLORO-4-((2R)-2,3-DIHYDROXYPROPOXY)BENZYLIDENE)-3-(2-METHYLPHENYL)-2-(PROPYLIMINO)-1,3-THIAZOLIDIN-4-ONE', '(Z,Z)-5-[3-Chloro-4-((2S)-2,3-dihydroxy-propoxy)-benzylidene]-2-propylimino-3-otolyl-thiazolidin-4-one', '5-(3-CHLORO-4-(((2R)-2,3-DIHYDROXYPROPYL)OXY)BENZ-(Z)-YLIDENE)-2-((Z)-PROPYLIMINO)-3-(O-TOLYL)THIAZOLIDIN-4-ONE', '5-(3-chloro-4-(2,3-dihydroxy-propoxy)benzylidene)-2-propylimino-3-o-tolyl-thiazolidin-4-one', 'Ponesimod', 'Ponesimod', '854107-55-4']	460.122356	3.3148800000000023	both	mcedrug	pluskal_fda_drugs_5005_I6_id
HGVDHZBSSITLCT-JLJPHGGASA-N	HGVDHZBSSITLCT	CN1CCc2c(C1)sc(C(=O)NC1CC(C(=O)N(C)C)CCC1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	CN1CCc2c(C1)sc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2	EDOXABAN	"['EDOXABAN', '480449-70-5', '912273-65-5', 'DU-176', 'UNII-NDU3J18APO', 'NDU3J18APO', 'DU-176b', 'CHEBI:85973', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide', 'CHEMBL1269025', 'HSDB 8406', 'DTXSID50197398', '480449-70-5 (free base)', 'EDOXABAN (MART.)', 'EDOXABAN [MART.]', ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", 'Edoxaban [USAN]', 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-((1S,2R,4S)-4- ((dimethylamino)carbonyl)- 2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-', 'Edoxaban [USAN:INN]', 'edoxabanum', 'Edoxaban (USAN/INN)', 'EDOXABAN [INN]', 'EDOXABAN [MI]', 'EDOXABAN [WHO-DD]', 'SCHEMBL330046', 'AMY508', 'GTPL7575', 'B01AF03', 'DTXCID60119889', 'HGVDHZBSSITLCT-JLJPHGGASA-N', 'EX-A5582', 'BDBM50328731', 'MFCD13195544', 's4429', 'AKOS005146069', 'CS-1331', 'DB09075', 'NCGC00378907-01', 'NCGC00378907-02', 'NCGC00378907-03', 'AC-35419', 'AS-35107', 'HY-10264', 'D09710', 'A860576', 'EN300-20605508', 'Q21011234', 'Z2301684749', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide"", ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]ethanediamide"", 'N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide', ""N-(5-Chloro-2-pyridinyl)-N'-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]ethanediamide"", ""N-(5-Chloro-2-pyridinyl)-N'-[4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide;"", ""N-(5-Chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7- tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)"", ""N-(5-chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamide"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide"", 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5, 6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl) ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide', 'N1-(5-Chloropyridin-2-yl)-N2-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide', 'edoxaban tosylate hydrate', 'Edoxaban tosylate monohydrate', '1229194-11-9', 'Lixiana', 'SAVAYSA', 'Edoxaban (tosylate monohydrate)', 'Edoxaban tosilate monohydrate', 'Edoxaban tosilate hydrate', 'UNII-972203R4EW', '972203R4EW', '1229194-11-9 (tosylate hydrate)', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide 4-methylbenzenesulfonate hydrate', 'Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]-, 4-methylbenzenesulfonate, hydrate (1:1:1)', 'Edoxaban tosilate hydrate (JAN)', 'EDOXABAN TOSILATE HYDRATE [JAN]', 'MFCD28400751', 'ETHANEDIAMIDE, N1-(5-CHLORO-2-PYRIDINYL)-N2-((1S,2R,4S)-4-((DIMETHYLAMINO)CARBONYL)-2-(((4,5,6,7-TETRAHYDRO-5-METHYLTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)-, 4-METHYLBENZENESULFONATE, HYDRATE (1:1:1)', 'Savaysa (TN)', 'LIXIANA (TN)', 'SCHEMBL330039', 'DU-176b tosylate Monohydrate', 'CHEBI:85974', 'DTXSID60153788', 'PSMMNJNZVZZNOI-SJILXJHISA-N', 'BCP15112', 'HY-10264B', 's7280', 'AKOS025289705', 'CCG-270422', 'CCG-270423', 'CS-1333', 'AC-29306', 'AS-35186', 'EDOXABAN TOSILATE MONOHYDRATE [WHO-DD]', 'D09546', '4-methylbenzene-1-sulfonic acid--N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide--water (1/1/1)', ""N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid;hydrate"", ""N-(5-CHLOROPYRIDIN-2-YL)-N'-((1S,2R,4S)-4-((DIMETHYL AMINO)CARBONYL)-2-(((5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)ETHANEDIAMIDE P-TOLUENESULFONATE MONOHYDRATE"", ""N-(5-CHLOROPYRIDIN-2-YL)-N'-((1S,2R,4S)-4-((DIMETHYLAMINO)CARBONYL)-2-(((5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-YL)CARBONYL)AMINO)CYCLOHEXYL)ETHANEDIAMIDE MONO(P-TOLUENESULFONATE) MONOHYDRATE"", ""N-(5-Chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide p-toluenesulfonate monohydrate"", 'N1-(5-Chloropyridin-2-yl)-N 2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonate monohydrate', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5, 6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl) ethanediamide p-toluenesulfonate monohydrate', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo [5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonate Monohydrate', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide mono-p-toluenesulfonate monohydrate', 'N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonate monohydrate', 'N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonic acid monohydrate', 'N1-(5-chloropyridin-2-yl)-N2-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl]ethanediamide p-toluenesulfonate monohydrate', 'EDOXABAN', 'Edoxaban (tosylate monohydrate)', '1229194-11-9']"	547.176851	0.7448600000000015	both	mcedrug	pluskal_fda_drugs_5005_I6_id
LNPDTQAFDNKSHK-UHFFFAOYSA-N	LNPDTQAFDNKSHK	Cc1c(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)no1	Cc1c(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)no1	Valdecoxib	['Valdecoxib', '181695-72-7', 'Bextra', '4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide', 'Valdyn', 'SC-65872', 'SC 65872', '4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide', 'Benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)-', 'Kudeq', '4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide', 'valdecoxibum', 'HSDB 7302', 'p-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide', 'YM-974', 'NSC-759846', '4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide', 'DTXSID6044226', 'CHEBI:63634', '4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide', 'UNII-2919279Q3W', 'CHEMBL865', 'Valdecoxib-13C2, 15N', '2919279Q3W', 'DTXCID4024226', 'MFCD00950568', 'NSC 759846', 'COX', 'NCGC00095129-01', 'Valdecoxib [USAN]', 'VALDECOXIB (MART.)', 'VALDECOXIB [MART.]', 'Valecoxib', 'SMR000466327', 'CAS-181695-72-7', 'Valdecoxib (USAN/INN)', '4-[5-methyl-3-phenylisoxazol-4-yl]benzenesulfonamide', 'Valdecoxib [USAN:INN:BAN]', '4-(5-methyl-3-phenyl-4-isoxazolyl) benzenesulfonamide', 'ND-0214', 'Spectrum_001747', '2aw1', 'VALDECOXIB [MI]', 'VALDECOXIB [INN]', 'Spectrum2_000508', 'Spectrum3_001001', 'Spectrum4_001129', 'Spectrum5_001476', 'VALDECOXIB [HSDB]', 'VALDECOXIB [VANDF]', 'SCHEMBL3356', 'VALDECOXIB [WHO-DD]', 'BSPBio_002721', 'KBioGR_001617', 'KBioSS_002227', 'MLS000759433', 'MLS001165699', 'MLS001195631', 'MLS001424105', 'SPECTRUM1504302', 'VALDECOXIB [EMA EPAR]', 'SPBio_000435', '4-(Methyl-3-phenyl-isoxazol-4-yl)-benzenesulfonamide', 'cid_119607', 'GTPL2894', 'VALDECOXIB [ORANGE BOOK]', 'Valdecoxib, >=98% (HPLC)', 'BDBM13063', 'KBio2_002227', 'KBio2_004795', 'KBio2_007363', 'KBio3_001941', 'EX-A241', 'M01AH03', 'HMS1922J21', 'HMS2051P07', 'HMS2232P23', 'HMS3372D12', 'HMS3393P07', 'HMS3652I04', 'HMS3715L18', 'HMS3885O20', 'Pharmakon1600-01504302', 'AMY31078', 'BCP02419', 'Tox21_111438', 'AC-120', 'CCG-39589', 'NSC759846', 's4049', 'AKOS000280920', 'Tox21_111438_1', 'CS-1674', 'DB00580', 'NC00184', 'SB19519', 'MRF-0000216', 'NCGC00095129-02', 'NCGC00095129-03', 'NCGC00095129-06', 'Valdecoxib, analytical reference material', 'HY-15762', 'UNM-0000305814', 'FT-0631199', 'FT-0675755', 'NS00009831', 'SW197564-2', 'C21552', 'D02709', 'AB00639996-08', 'AB00639996_10', 'EN300-7393031', 'A812629', 'Q347613', 'SR-01000759421', 'J-011613', 'J-513600', 'SR-01000759421-4', '4-[5-methyl-3-phenylisoxazol-4-yl]benzensulfonamide', 'BRD-K12994359-001-02-8', 'BRD-K12994359-001-14-3', 'Benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)- (9CI)', 'InChI=1/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20', 'VLX', 'Valdecoxib', 'Valdecoxib', '181695-72-7']	314.072513	2.0416600000000003	negative	mcedrug	pluskal_fda_drugs_5005_I6_id
LQZAIAZUDWIVPM-SRVKXCTJSA-N	LQZAIAZUDWIVPM	CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O	CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	Taltirelin	['Taltirelin', '103300-74-9', 'Taltirelin Acetate', 'Ceredist', 'TA 0910', 'TA-0910', 'Taltirelin [INN]', 'DOZ62MV6A5', '(S)-N-((S)-1-((S)-2-Carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide', 'DTXSID0043763', 'NCGC00181033-01', '(1-methyl-4,5-dihydroorotyl)-histidyl-prolinamide', '(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'UNII-DOZ62MV6A5', 'taltirelina', 'taltireline', 'taltirelinum', 'CCRIS 8513', 'TALTIRELIN [MI]', 'TALTIRELIN [MART.]', '(-)-N-(((S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-L-prolinamide', 'N-[[(4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]carbonyl]-L-histidyl-L-prolinamide', 'TALTIRELIN [WHO-DD]', '(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide', 'SCHEMBL194528', 'GTPL2143', 'CHEMBL2107016', 'DTXCID8023763', 'SCHEMBL21219549', 'SCHEMBL22077031', 'CHEBI:135653', 'BCPP000053', 'AMY22588', 'BCP02001', 'HY-B0596', 'Tox21_112682', 'AKOS015920135', 'AKOS015969113', 'L-Prolinamide, N-(((4S)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-', 'L-Prolinamide, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-, (S)-', 'NCGC00381723-02', 'AC-23956', 'CAS-103300-74-9', 'NS00123276', 'J-000925', 'Q7680336', '(1-methyl-(s)-4,5-dihydroorotyl)-l-histidyl-l-prolinamide', '1-methyl-(S)-4,5-dihydroorotyl-L-histidyl-L-prolinamide', 'METHYL5-(PROPAN-2-YL)-1,2-OXAZOLE-3-CARBOXYLATE', 'N-{[(4S)-1-methyl-2,6-dioxohexahydropyrimidin-4-yl]carbonyl}-L-histidyl-L-prolinamide', '(S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxamide', 'Taltirelin', 'Taltirelin', '103300-74-9']	405.176067	-2.2011099999999963	both	mcedrug	pluskal_fda_drugs_5005_I6_id
LMOINURANNBYCM-UHFFFAOYSA-N	LMOINURANNBYCM	CC(C)NCC(O)c1cc(O)cc(O)c1	CC(C)NCC(O)c1cc(O)cc(O)c1	metaproterenol	['metaproterenol', 'ORCIPRENALINE', '586-06-1', 'Alupent', 'Orciprenalinum', 'Orciprenalinum [INN-Latin]', 'Orciprenalina [INN-Spanish]', 'Orciprenaline [INN]', 'Prometa', '5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol', 'Orciprenaline (INN)', '(RS)-1-(3,5-Dihydroxyphenyl)-2-isopropylaminoethanol', 'CHEMBL776', 'CHEBI:6792', '5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol', '1,3-Benzenediol, 5-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-', '53QOG569E0', 'NSC-757089', 'Orciprenalina', '1,3-Benzenediol, 5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-', 'CCRIS 9017', 'SR-01000075168', 'EINECS 209-569-1', 'Orciprenaline [INN:BAN]', 'BRN 2807247', 'Orciprenalin', 'UNII-53QOG569E0', '3,5-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol', 'Spectrum_000925', 'Prestwick0_000505', 'Prestwick1_000505', 'Prestwick2_000505', 'Prestwick3_000505', 'Spectrum2_000096', 'Spectrum3_000492', 'Spectrum4_000044', 'Spectrum5_000952', 'M-3070', 'METAPROTERENOL [MI]', 'SCHEMBL4270', 'Lopac0_000734', 'BSPBio_000429', 'BSPBio_001983', 'KBioGR_000507', 'KBioSS_001405', 'DivK1c_000645', 'METAPROTERENOL [VANDF]', 'SPECTRUM1500390', 'SPBio_000052', 'SPBio_002350', 'ORCIPRENALINE [WHO-DD]', 'BPBio1_000473', 'GTPL7250', 'DTXSID8048529', 'CHEBI:83329', 'HMS502A07', 'HY-B1276A', 'KBio1_000645', 'KBio2_001405', 'KBio2_003973', 'KBio2_006541', 'KBio3_001483', 'LMOINURANNBYCM-UHFFFAOYSA-N', 'NINDS_000645', 'HMS1920L09', 'HMS2091D04', 'HMS3259J13', 'Pharmakon1600-01500390', 'Benzyl alcohol, 3,5-dihydroxy-alpha-((isopropylamino)methyl)-', 'BDBM50295572', 'CCG-38914', 'NSC757089', 'AKOS022506181', 'DB00816', 'NC00651', 'NSC 757089', 'SDCCGSBI-0050712.P005', 'IDI1_000645', 'NCGC00015655-02', 'NCGC00015655-03', 'NCGC00015655-04', 'NCGC00015655-05', 'NCGC00015655-06', 'NCGC00015655-14', 'NCGC00094718-01', 'NCGC00094718-02', 'NCGC00094718-03', 'SBI-0050712.P004', 'AB00052037', 'CS-0013668', 'NS00002953', 'C07144', 'D08300', 'EN300-142650', '1-(3,5-Dihydroxyphenyl)-2-isopropylaminoethanol', 'AB00052037_09', 'AB00052037_10', 'L000678', 'Q416473', 'SR-01000075168-1', 'SR-01000075168-4', 'BRD-A07780951-001-06-3', '5-(1-Hydroxy-2-(isopropylamino)ethyl)benzene-1,3-diol', '5-(1-Hydroxy-2-isopropylamino-ethyl)-benzene-1,3-diol', '5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol', '5-[1-Hydroxy-2-(isopropylamino)ethyl]-1,3-benzenediol #', '[2-(3,5-Dihydroxy-phenyl)-2-hydroxy-ethyl]-isopropyl-ammonium', '3,5-Dihydroxy-.alpha.-((isopropylamino)methyl)benzyl alcohol', '5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol, 6', 'Benzyl alcohol, 3,5-dihydroxy-.alpha.-((isopropylamino)methyl)-', '[2-(3,5-Dihydroxy-phenyl)-2-hydroxy-ethyl]-isopropyl-ammonium (orciprenaline)', 'Metaproterenol (hemisulfate)', '5874-97-5', 'metaproterenol', 'Metaproterenol (hemisulfate)', '5874-97-5']	211.120843	0.1496699999999999	both	mcedrug	pluskal_fda_drugs_5005_I6_id
ZTHYODDOHIVTJV-UHFFFAOYSA-N	ZTHYODDOHIVTJV	CCCOC(=O)c1cc(O)c(O)c(O)c1	CCCOC(=O)c1cc(O)c(O)c(O)c1	propyl gallate	['propyl gallate', '121-79-9', 'Propyl 3,4,5-trihydroxybenzoate', 'N-Propyl gallate', 'Tenox PG', 'Progallin P', 'Gallic acid, propyl ester', 'Nipagallin P', 'Gallic acid propyl ester', '3,4,5-Trihydroxybenzoic acid propyl ester', 'NIPA 49', 'Benzoic acid, 3,4,5-trihydroxy-, propyl ester', 'n-Propyl 3,4,5-trihydroxybenzoate', 'FEMA No. 2947', '3,4,5-Trihydroxybenzene-1-propylcarboxylate', 'Gallic acid n-propyl ester', 'Propylester kyseliny gallove', 'n-Propyl ester of 3,4,5-trihydroxybenzoic acid', 'NSC 2626', '3,4,5-Trihydroxybenzoic acid, propyl ester', 'NCI-C505888', '3,4,5-Trihydroxybenzoic acid n-propyl ester', 'Nipanox S 1', 'Propyl gallate (NF)', 'Propyl gallate [NF]', 'Gallic acid-propyl ester', 'NSC-2626', 'Propyl gallate (e 310)', 'CHEMBL7983', 'Gallic acid, n-propyl ester', 'E310', '8D4SNN7V92', 'INS NO.310', 'DTXSID5021201', 'CHEBI:10607', 'INS-310', 'NSC2626', 'Anhydrous propyl gallate (e 310)', 'MFCD00002196', 'NCGC00164234-01', 'E-310', 'DTXCID901201', 'Gallate, Propyl', 'Pro gallin P', 'CAS-121-79-9', 'CCRIS 541', 'HSDB 591', 'n-Propyl-3,4,5-Trihydroxybenzoate', 'EINECS 204-498-2', 'Propylester kyseliny gallove [Czech]', 'UNII-8D4SNN7V92', 'Propyl galiate', 'AI3-17136', 'l ester', 'n-propyl-gallate', 'Sustane PG', 'Propylgallate,(S)', 'Propyl gallate, powder', 'Propyl gallate, 98%', '3,4,5-Trihydroxy-benzoic acid propyl ester', 'Gallic acid propyl esterZ', 'PROPYL GALLATE [II]', 'PROPYL GALLATE [MI]', 'Oprea1_580415', 'SCHEMBL22630', 'CBDivE_013134', 'PROPYL GALLATE [FCC]', 'BIDD:ER0334', 'Propyl 3,5-trihydroxybenzoate', 'PROPYL GALLATE [FHFI]', 'PROPYL GALLATE [HSDB]', 'PROPYL GALLATE [INCI]', 'WLN: QR BQ CQ EVO3', 'PROPYL GALLATE [VANDF]', 'PROPYL GALLATE [MART.]', 'PROPYL GALLATE [USP-RS]', 'PROPYL GALLATE [WHO-DD]', 'FEMA 2947', 'n-Propyl 3,5-trihydroxybenzoate', 'Propyl gallate, >=98%, FCC', 'NCI-C50588', 'BCP13340', 'HY-N0524', 'Tox21_113531', 'Tox21_202286', 'Tox21_300060', 'BDBM50032154', 's5113', '3,4,5-Trihydroxy-benzoic acid propy', 'PROPYL GALLATE [EP MONOGRAPH]', 'AKOS001603853', '5-Methyl-4,5-dihydrothiazole-2-thiol', 'CCG-207932', 'DB12450', 'NCGC00164234-02', 'NCGC00164234-03', 'NCGC00164234-04', 'NCGC00254138-01', 'NCGC00259835-01', '3,5-Trihydroxybenzene-1-propylcarboxylate', '3,5-Trihydroxybenzoic acid, propyl ester', 'AC-11365', 'AC-34485', 'AS-11986', 'NCI60_002094', 'Propyl gallate, USP, 98.0-102.0%', 'Benzoic acid,4,5-trihydroxy-, propyl ester', 'CS-0009059', 'EU-0036319', 'G0018', 'NS00013163', 'n-Propyl ester of 3,5-trihydroxybenzoic acid', 'A19435', 'D02382', 'E80666', 'Propyl gallate, antioxidant, >=98.0% (HPLC)', 'Q608726', 'SR-01000944710', 'Propyl gallate, for microscopy, >=98.0% (HPLC)', 'Q-201634', 'SR-01000944710-1', 'EFFF5FFA-651C-4DE3-A25F-D807C65D5537', 'N-PROPYL ESTER OF 3,4,5- TRIHYDROXYBENZOIC ACID', 'Propyl gallate, European Pharmacopoeia (EP) Reference Standard', 'Propyl gallate, United States Pharmacopeia (USP) Reference Standard', 'Propyl gallate, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H', 'propyl gallate', 'Propyl gallate', '121-79-9']	212.068473	-0.0717399999999999	negative	mcedrug	pluskal_fda_drugs_5005_I7_id
IUBSYMUCCVWXPE-UHFFFAOYSA-N	IUBSYMUCCVWXPE	COCCc1ccc(OCC(O)CNC(C)C)cc1	COCCc1ccc(OCC(O)CNC(C)C)cc1	metoprolol	['metoprolol', '51384-51-1', '(RS)-Metoprolol', 'Beatrolol', 'dl-Metoprolol', '37350-58-6', 'Seroken', 'Spesicor', 'Metohexal', 'Preblok', 'Toprol', 'Meijoprolol', 'Metoprololum', 'Selo-Zok', 'Presolol', 'Loresor', 'Neobloc', 'Metrol', 'rac Metoprolol-d7', 'TOPROL-XL', '1-(Isopropylamino)-3-(4-(2-methoxyethyl)phenoxy)propan-2-ol', 'CGP 2175', 'Metoprololum [INN-Latin]', '1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol', 'CGP-2175', '(+/-)-Metoprolol', 'Metoprolol slow release', 'CCRIS 4198', 'HSDB 6531', 'UNII-GEB06NHM23', 'GEB06NHM23', 'CHEBI:6904', '1-[4-(2-methoxyethyl)phenoxy]-3-propan-2-ylamino-propan-2-ol', 'DTXSID2023309', 'CHEMBL13', 'EINECS 257-166-4', '1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol', '2-Propanol, 1-(4-(2-methoxyethyl)phenoxy)-3-((1-methylethyl)amino)-', 'DTXCID503309', 'Betalok', 'Spesikor', 'METOPROLOL, (+/-)-', '51384-51-1 (free base)', 'GP-2175E', 'H-93/26', 'Lopresoretic', '2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-', 'Metoprololum (INN-Latin)', 'METOPROLOL (MART.)', 'METOPROLOL [MART.]', 'Metoprolol [USAN:INN:BAN]', '1-(4-(2-methoxyethyl)phenoxy)-3-(propan-2-ylamino)propan-2-ol', '{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine', '1-(4-(2-Methoxyethyl)-phenoxy)-3-((1-methylethyl)amino)-2-propanol', '1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol', '(+/-)-1-(Isopropylamino)-3-(p-(beta-methoxyethyl)phenoxy)-2-propanol', '1-(4-(2-METHOXYETHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-2-PROPANOL', '1-[(1-methylethyl)amino]-3-({4-[2-(methyloxy)ethyl]phenyl}oxy)propan-2-ol', '2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-, (.+/-.)-', 'LOPRESSIDONE', 'CGP2175', 'Metoprolol (USAN/INN)', 'metoprololo', 'rac Metoprolol', 'Lopresol (Salt/Mix)', 'METOPROLOL [MI]', 'Lopresoretic (Salt/Mix)', 'METOPROLOL [INN]', '(.+/-.)-Metoprolol', 'METOPROLOL [HSDB]', 'METOPROLOL [USAN]', 'METOPROLOL [VANDF]', '2-Propanol, 1-(4-(2-methoxyethyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-', 'SCHEMBL4093', 'METOPROLOL [WHO-DD]', 'GTPL553', '1-(Isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]-2-propanol', 'H 93/26 (Salt/Mix)', 'BDBM25756', 'C07AB02', 'HMS2090B15', 'HMS3886O04', 'BCA38451', 'BCP09038', 'Tox21_303972', 'MFCD00599534', 's5430', 'AKOS005927923', 'BG-0006', 'CCG-204813', 'CS-3159', 'DB00264', 'SDCCGSBI-0050706.P005', 'NCGC00021148-03', 'NCGC00021148-04', 'NCGC00021148-05', 'NCGC00021148-21', 'NCGC00356981-01', '54163-88-1', 'AC-19022', 'HY-17503', 'SBI-0050706.P004', '3-BROMO-4,5-DIHYDROXYBENZYLALCOHOL', 'CAS-51384-51-1', 'A2878', 'AB00053499', 'NS00000197', 'C07202', 'D02358', 'EN300-317058', 'AB00053499-21', 'AB00053499_22', 'AB00053499_23', 'A823609', 'A871296', 'L000669', 'Q409468', 'Q-201400', 'SR-01000003148-2', 'BRD-A03623303-045-02-0', 'BRD-A03623303-045-05-3', 'Z398538014', '1-(Isopropylamino)-3-[p-(2-methoxyethyl)phenoxy]-2-propanol', '1-Isopropylamino-3-[4-(2-methoxy-ethyl)-phenoxy]-propan-2-ol', '(2R,3R)-2,3-dihydroxysuccinic acid;1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol', 'Metoprolol succinate', '98418-47-4', 'Metroprolol succinate', 'Selozok', 'Toprol XL', 'Seloken-ZOK', 'H 93/26 succinate', 'Spesicor Dos', 'Metoprolol (Succinate)', 'Seloken ZOC', 'Metoprolol hemisuccinate', 'UNII-TH25PD4CCB', 'TH25PD4CCB', 'DTXSID9048726', 'butanedioic acid;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol', 'Metoprolol succinate extended-release tablets', 'DTXCID6028652', 'Metoprolol succinate [USAN:USP]', '2-Propanol, 1-(4-(2-methoxyethyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-, butanedioate (2:1) (salt)', 'DUTOPROL COMPONENT METOPROLOL SUCCINATE', 'Beloc- Zok', 'METOPROLOL SUCCINATE COMPONENT OF DUTOPROL', 'Metoprolol succinate (USAN:USP)', 'METOPROLOL SUCCINATE (MART.)', 'METOPROLOL SUCCINATE [MART.]', 'METOPROLOL SUCCINATE (USP-RS)', 'METOPROLOL SUCCINATE [USP-RS]', 'metoprolol CR-XL', 'Metoprolol succinate [USAN]', '(+/-)-1-(ISOPROPYLAMINO)-3-(P-(2-METHOXYETHYL)PHENOXY)-2-PROPANOL SUCCINATE (2:1) (SALT)', '2-PROPANOL, 1-(4-(2-METHOXYETHYL)PHENOXY)-3-((1-METHYLETHYL)AMINO)-, (+/-)-, BUTANEDIOATE (2:1) (SALT)', 'METOPROLOL SUCCINATE (EP IMPURITY)', 'METOPROLOL SUCCINATE [EP IMPURITY]', 'METOPROLOL SUCCINATE (EP MONOGRAPH)', 'METOPROLOL SUCCINATE [EP MONOGRAPH]', 'METOPROLOL SUCCINATE (USP MONOGRAPH)', 'METOPROLOL SUCCINATE [USP MONOGRAPH]', 'ToprolXL', 'Beloc-Zok', 'metoprololsuccinate', 'Metoprolol CR XL', 'KAPSPARGO', 'Toprol XL (TN)', 'KAPSPARGO SPRINKLE', 'Metoprolol succinate (USP)', '(+-)-1-(Isopropylamino)-3-(p-(2-methoxyethyl)phenoxy)-2-propanol succinate (2:1) (salt)', 'METOPROLOL SUCCINATEER', 'SCHEMBL40916', 'METOPROLOL SUCCINATEE/R', 'CHEBI:6905', 'Metoprolol Succinate ER Tablets', 'CHEMBL2356097', 'METOPROLOL SUCCINATE [MI]', 'RGHAZVBIOOEVQX-UHFFFAOYSA-N', 'HMS3886G21', 'metoprolol succinateextended-release', 'BCP02473', 'METOPROLOL SUCCINATE [VANDF]', 'Tox21_113155', 'HY-17503A', 's5341', 'METOPROLOL SUCCINATE [WHO-DD]', '1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol; succinic acid', 'AKOS015856332', 'BCP9000922', 'CCG-270331', 'CS-3158', 'KS-1241', 'AC-26570', 'METOPROLOL SUCCINATE [ORANGE BOOK]', 'CAS-98418-47-4', 'D00635', 'A845856', 'Q-201401', 'Q27289962', 'Metoprolol succinate, United States Pharmacopeia (USP) Reference Standard', 'bis(1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol); butanedioic acid', '123245-49-8', 'metoprolol', 'Metoprolol (succinate)', '98418-47-4']	267.183444	1.0960799999999995	positive	mcedrug	pluskal_fda_drugs_5005_I7_id
KLZWOWYOHUKJIG-BPUTZDHNSA-N	KLZWOWYOHUKJIG	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O	imidapril	['imidapril', '89371-37-9', 'Imidaprilum', 'Hipertene', 'Tanatril', '(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid', 'BW7H1TJS22', 'CHEMBL317094', '(S)-3-(N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl)-1-methyl-2-oxoimidazoline-4-carboxylic acid', 'Imidapril (INN)', 'Novaloc', 'Tanapril', 'IMIDAPRIL [INN]', 'TA 6366', 'Imidaprilum [INN-Latin]', '(S)-3-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid', 'MFCD00923828', 'Imidapril [INN:BAN]', 'NCGC00181342-01', 'UNII-BW7H1TJS22', 'Hipertene (TN)', '(4S)-3-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid', 'IMIDAPRIL [MI]', 'IMIDAPRIL [WHO-DD]', 'SCHEMBL34098', 'GTPL6377', 'DTXSID2048242', 'HY-B1451A', 'CHEBI:135654', 'BDBM50020400', 'AKOS015967028', 'DB11783', 'NCGC00181342-03', 'NCGC00181342-05', 'AC-25844', 'CS-0137517', 'NS00007217', 'D08068', 'AB01565810_02', 'A846430', 'Q-102511', 'Q1041804', '(4S)-1-methyl-3-[(2S)-2-[N-((1S)-1-ethoxycarbonyl-3-phenylpropyl)amino]propionyl]-2-oxo-imidazolidine-4-carboxylic acid', '(4S)-3-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid', '(S)-3-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid', '(S)-3-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid', '1-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-3-methyl-2-oxo-2,3-dihydro-1H-imidazole-5-carboxylic acid', '3-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid', 'Imidapril (hydrochloride)', '89396-94-1', 'imidapril', 'Imidapril (hydrochloride)', '89396-94-1']	405.189986	0.8214900000000009	both	mcedrug	pluskal_fda_drugs_5005_I7_id
QWCJHSGMANYXCW-UHFFFAOYSA-N	QWCJHSGMANYXCW	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	sulfaphenazole	"['sulfaphenazole', '526-08-9', 'Sulphaphenazole', 'Sulfabid', 'Sulfafenazol', 'Sulfaphenazon', 'Plisulfan', 'Raziosulfa', 'Depocid', 'Depotsulfonamide', '4-Amino-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide', 'Sulfaphenazol', 'Sulphenazole', 'Sulfaphenylpyrazole', 'Sulfaphenylpipazol', 'Sulfaphenazolum', 'Sulfafenazolo', 'Firmazolo', 'Paidazolo', 'Eftolon', 'Inamil', 'Isarol', 'Merian', 'Orisul', 'Microtan pirazolo', '1-Phenyl-5-sulfanilamidopyrazole', '5-Sulfanilamido-1-phenylpyrazole', 'Sulfaphenylpyrazol', 'Phenylsulfapyrazole', ""N'-(1-Phenylpyrazol-5-yl)sulfanilamide"", 'Solfafenazolo', '3-(p-Aminobenzenesulfonamido)-2-phenylpyrazole', 'Sulfafenazolo [Italian]', 'Benzenesulfonamide, 4-amino-N-(1-phenyl-1H-pyrazol-5-yl)-', 'Sulfafenazol [INN-Spanish]', 'Sulfaphenazol [INN-French]', 'Sulfaphenazolum [INN-Latin]', '4-amino-N-(2-phenylpyrazol-3-yl)benzenesulfonamide', 'N1-(1-Phenylpyrazol-5-yl)sulfanilamide', 'UNII-0J8L4V3F81', 'N(sup 1)-(1-Phenylpyrazol-5-yl)sulfanilamide', '4-amino-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide', 'EINECS 208-384-3', 'NSC-757859', 'Sulfaphenazole-d4', 'BRN 0308518', 'DTXSID2044131', 'CHEBI:77780', 'N(1)-(1-Phenylpyrazol-5-yl)sulfanilamide', '0J8L4V3F81', 'Sulfanilamide, N(sup 1)-(1-phenylpyrazol-5-yl)-', 'CHEMBL1109', '1420043-53-3', 'DTXCID0024131', '5-25-09-00415 (Beilstein Handbook Reference)', 'MFCD00057226', 'NSC 757859', 'NCGC00015925-02', 'CAS-526-08-9', 'Solfafenazolo [DCIT]', 'Sulfafenazol (INN-Spanish)', 'Sulfaphenazol (INN-French)', 'Sulfaphenazolum (INN-Latin)', 'SULFAPHENAZOLE (MART.)', 'SULFAPHENAZOLE [MART.]', 'Orisulf', '4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benze-ne-13C6-sulfonamide', 'Isarol V', 'SMR000326684', 'Prestwick_454', 'SR-01000075649', 'Lopac-S-0758', 'Sulfaphenazole (JAN/INN)', 'Sulfonylpyrazol', 'Sulfaphenazole [INN:BAN:JAN]', 'Sulfabid (TN)', 'Spectrum_001406', 'Prestwick0_000021', 'Prestwick1_000021', 'Prestwick2_000021', 'Prestwick3_000021', 'Spectrum2_001943', 'Spectrum3_001741', 'Spectrum4_000443', 'Spectrum5_001185', 'Sulfaphenazole, >=98%', 'Sulfanilamide, N1-(1-phenylpyrazol-5-yl)-', 'Sulfaphenazole 100 microg/mL in Acetonitrile', 'SULFAPHENAZOLE [MI]', 'SULFAPHENAZOLE [INN]', 'SULFAPHENAZOLE [JAN]', 'Lopac0_001095', 'BSPBio_000081', 'BSPBio_003442', 'KBioGR_000826', 'KBioSS_001886', 'MLS000859612', 'MLS001056713', 'DivK1c_000303', 'SCHEMBL122040', 'SPECTRUM1501143', 'SPBio_002002', 'SPBio_002005', 'BPBio1_000091', 'SULFAPHENAZOLE [WHO-DD]', 'GTPL11352', 'HMS500P05', 'KBio1_000303', 'KBio2_001886', 'KBio2_004454', 'KBio2_007022', 'KBio3_002662', '4-Amino-N-(1-phenyl-1H-pyrazol-5-yl)-benzenesulfonamide', '4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfonamide', 'J01ED08', 'NINDS_000303', 'HMS1568E03', 'HMS1921J13', 'HMS2095E03', 'HMS2235J21', 'HMS3263K12', 'HMS3373E16', 'HMS3712E03', 'Pharmakon1600-01501143', 'Sulfaphenazole, >=98% (HPLC)', 'BCP27626', 'HY-B1218', 'STR05485', 'SULFAPHENAZOLE [ORANGE BOOK]', 'Tox21_110262', 'Tox21_501095', 'BDBM50090677', 'CCG-39431', 'NSC757859', 'Pyrazole, 1-phenyl-5-sulfanilamido-', 's3673', 'AKOS003348743', 'Tox21_110262_1', '1ST4057', 'CS-4843', 'DB06729', 'LP01095', 'SDCCGSBI-0051065.P004', 'IDI1_000303', 'NCGC00015925-01', 'NCGC00015925-03', 'NCGC00015925-04', 'NCGC00015925-05', 'NCGC00015925-06', 'NCGC00015925-07', 'NCGC00015925-08', 'NCGC00015925-09', 'NCGC00015925-10', 'NCGC00015925-12', 'NCGC00015925-13', 'NCGC00015925-17', 'NCGC00094368-01', 'NCGC00094368-02', 'NCGC00094368-03', 'NCGC00094368-04', 'NCGC00094368-05', 'NCGC00261780-01', 'SBI-0051065.P003', 'AB00052218', 'EU-0101095', 'FT-0761575', 'NS00006369', 'BIM-0051065.0001', 'D01954', 'D70410', 'S 0758', 'AB00052218_10', 'EN300-7419010', 'Q6577293', 'SR-01000075649-2', 'SR-01000075649-7', 'SR-01000075649-8', 'SR-01000075649-9', 'BRD-K10671814-001-05-6', 'BRD-K10671814-001-09-8', 'BRN-0308518; BRN0308518; BRN 0308518;Sulfabid;Sulfaphenylpyrazol;Sulphaphenazole', 'sulfaphenazole', 'Sulfaphenazole', '526-08-9']"	314.083747	1.1960599999999997	both	mcedrug	pluskal_fda_drugs_5005_I7_id
ZKUKMWMSYCIYRD-ZXFNITATSA-N	ZKUKMWMSYCIYRD	Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1	Cc1c(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2(C)C)oc(=O)o1	Lenampicillin	['Lenampicillin', '86273-18-9', 'Lenampicilina', 'Lenampicilline', 'Lenampicillinum', 'Lenampicillin [INN]', '8M568DM08K', 'Lenampicillin (INN)', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,5R,6R)-6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '2,3-Dihydroxy-2-butenyl(2S,5R,6R)-6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate, cyclic carbonate', 'KBT 1585 hydrochloride', 'Lenampicilina [Spanish]', 'Lenampicilline [French]', 'Lenampicillinum [Latin]', 'UNII-8M568DM08K', 'Lenampicillin,(S)', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'LAPC', 'LENAMPICILLIN [MI]', 'SCHEMBL34298', 'LENAMPICILLIN [WHO-DD]', 'CHEMBL2106329', 'CHEMBL3580454', 'DTXSID1057901', 'CHEBI:135748', '3,3-dimethyl-7-oxo-4-thia-1-', 'AKOS015904201', 'azabicyclo[3.2.0]heptane-2-carboxylate', 'NS00011616', 'methyl 6-((R)-2-amino-2-phenylacetamido)-', 'D08110', '(2S,5R,6R)-(5-methyl-2-oxo-1,3-dioxol-4-yl)', 'Q27270742', 'ampicillin 5-methyl-2-oxo-1,3-dioxol-4-yl methyl ester', 'Ampicillin(5-methyl-2-oxo-1,3-dioxolen-4-yl)methyl ester hydrochloride', '(2S,5R,6R)-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'lenampicillin hydrochloride', '80734-02-7', 'Takacillin', 'Lenampicillin HCl', 'Varacillin', 'Lenampicillin (hydrochloride)', 'Kbt 1585', 'KBT-1585', 'Valacillin (TN)', 'DTXSID0057835', 'Lenampicillin hydrochloride [JAN]', '6U90E2WB40', 'KB-1585', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrochloride', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride', 'KB 1585', 'UNII-6U90E2WB40', 'CCRIS 5500', 'lenampicillinhydrochloride', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylate;chloride', 'SCHEMBL1228986', 'CHEMBL3561563', 'DTXCID1031624', 'CHEBI:32287', 'Lenampicillin hydrochloride (JP17)', 'Tox21_113720', 'AKOS027326626', 'Ampicillin, (5-methyl-2-oxo-1,3-dioxolen-4-yl)methyl ester, hydrochloride', 'CS-5803', '(5-Methyl-2-oxo-1,3-dioxolen-4-yl)methyl-D-alpha-aminobenzylpenicillinate hydrochloride', 'LENAMPICILLIN HYDROCHLORIDE [MI]', 'NCGC00253577-01', 'MS-29243', 'PD103142', 'CAS-80734-02-7', 'HY-100500', 'LENAMPICILLIN HYDROCHLORIDE [WHO-DD]', 'D01696', 'F85424', 'Q27265536', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2R)-2-AMINO-2-PHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, (5-METHYL-2-OXO-1,3-DIOXOL-4-YL)METHYL ESTER, HYDROCHLORIDE (1:1), (2S,5R,6R)-', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2R)-AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, (5-METHYL-2-OXO-1,3-DIOXOL-4-YL)METHYL ESTER, MONOHYDROCHLORIDE, (2S,5R,6R)-', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, (5-METHYL-2-OXO-1,3-DIOXOL-4-YL)METHYL ESTER, MONOHYDROCHLORIDE, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', 'Carbonic acid, cyclic 1-(hydroxymethyl)-2-methylethylene ester, ester with 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, hydrochloride', 'Lenampicillin', 'Lenampicillin (hydrochloride)', '80734-02-7']	461.125671	1.5672800000000011	both	mcedrug	pluskal_fda_drugs_5005_I7_id
CJBJHOAVZSMMDJ-HEXNFIEUSA-N	CJBJHOAVZSMMDJ	CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1	Darunavir	['Darunavir', '206361-99-1', 'TMC114', 'TMC-114', 'Prezista', 'UIC-94017', 'TMC 114', 'Darunavirum', 'Darunavirum [INN-Latin]', 'Derunavir', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', 'UIC 94017', '(-)-DARUNAVIR', 'CHEMBL1323', '(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE', 'DTXSID0046779', 'CHEBI:367163', 'MFCD09260006', 'TMC-41629', 'YO603Y8113', 'N-((1S,2R)-3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide', 'Darunavir [USAN]', 'NCGC00168773-01', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester', '{(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester', 'Carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester', 'DRV', 'Prezista(TM)', 'Darunavir [INN]', '(3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate', 'AIDS073035', 'Darunavir (USAN/INN)', 'Darunavir [USAN:INN:BAN]', 'Prezista Naive', 'Darunavir?', 'UNII-YO603Y8113', 'HSDB 7788', '2idw', '2ien', '3bvb', '3cyw', '3ekt', '3ggu', '3lzs', '3lzu', '3lzv', '3ogp', '3pwm', '3qoz', '3tkw', '3ttp', '4hla', 'Darunavir (DRV)', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate', 'TMC41629', 'TMC 41629', 'UIC-96017', '2f8g', '2hs1', '2hs2', '3d1z', '3so9', '3t3c', '3u7s', '4ll3', 'DARUNAVIR [MI]', 'DARUNAVIR [HSDB]', 'DARUNAVIR [VANDF]', 'DARUNAVIR [MART.]', 'DRV & AAG', 'DRV & HSA', 'DARUNAVIR [WHO-DD]', 'DARUNAVIR [EMA EPAR]', '[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', 'SCHEMBL118546', 'AMY373', 'BDBM8125', 'UIC-940T', 'DARUNAVIR [ORANGE BOOK]', 'Darunavir, >=98% (HPLC)', 'DTXCID8026779', 'GTPL11243', '2f80', '2f81', '3d20', '3s53', '3s54', 'CJBJHOAVZSMMDJ-HEXNFIEUSA-N', 'HMS3715I13', '(3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ((2S,3R)-4-((4-AMINO-N-ISOBUTYLPHENYL)SULFONAMIDO)-3-HYDROXY-1-PHENYLBUTAN-2-YL)CARBAMATE', 'EX-A4009', 'Tox21_112634', 'Darunavir & alpha1-acid glycoprotein', 'MC-114', 's5250', '206361-99-1 (free)', 'AKOS015966592', 'BCP9000587', 'CCG-269991', 'CS-0749', 'DB01264', 'KS-1469', 'NCGC00388284-07', 'NCGC00388284-08', 'NCGC00388284-10', 'NCGC00388284-12', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate', 'AC-26778', 'HY-17040', 'BCP0726000058', 'CAS-206361-99-1', 'NS00000472', 'D03656', 'AB01565837_02', 'EN300-20600172', 'J-013483', 'Q3765251', 'Z2301684748', '3-(4-AMINO-PHENOXY)-PYRROLIDINE-1-CARBOXYLICACIDTERT-BUTYLESTER', '((1S,2R)-3-(((4-Aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-carbamic acid (3R,3aS,6aR)-hexahydrofurano(2,3-b)furan-3-yl ester', '((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-CARBAMIC ACID (3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ESTER', '(3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(ISOBUTYL)AMINO)-1-BENZYL-2-HYDROXYPROPYL)CARBAMATE', '(3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(sup 1)-isobutylsulfanilamido)propyl)carbamate', '(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)-4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]carbamate', '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate', '[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenyl-methyl)propyl]carabamic acid (3R,3aS,6aR)-hexahydrofuro[2,3-b]-furan-3-yl ester', '[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate', 'Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3R,3aS,6aR)-hexahydrofurano(2,3-b)furan-3-yl ester', 'Darunavir', 'Darunavir', '206361-99-1']	547.235222	1.8319700000000008	both	mcedrug	pluskal_fda_drugs_5005_I7_id
GAGWJHPBXLXJQN-UORFTKCHSA-N	GAGWJHPBXLXJQN	CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F	CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F	CAPECITABINE	"['CAPECITABINE', '154361-50-9', 'Xeloda', 'Capiibine', 'Capecitibine', 'Captabin', 'Capecytabine', 'Caxeta', 'Xabine', 'Capecitabine Sun', ""5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine"", 'Capecitabine Teva', 'Capecitabine Medac', 'Capecitabine Accord', 'Ro 09-1978', 'capecitabina', 'capecitabinum', 'Capecitabin', 'Ecansya', 'Ro 09-1978/000', 'Pentyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate', ""N(4)-Pentyloxycarbonyl-5'-deoxy-5-fluorocytidine"", 'UNII-6804DJ8Z9U', 'Pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate', ""5'-Deoxy-5-fluoro-N-((pentyloxy)carbonyl)cytidine"", 'DTXSID3046451', 'CHEBI:31348', 'HSDB 7656', 'Ro-091978000', ""Cytidine, 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-"", '6804DJ8Z9U', 'NSC-759853', '(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester', 'Carbamic acid, (1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-, pentyl ester', 'pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate', 'DTXCID1026451', 'RO-09-1978000', 'XELIRI COMPONENT CAPECITIBINE', 'Capecitabine [USAN:USP:INN:BAN]', 'NSC 759853', 'Capecitabine [USAN]', 'Ro-09-1978-000', 'Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate', 'CAPECITABINE (MART.)', 'CAPECITABINE [MART.]', 'pentyl 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-ylcarbamate', 'CAPECITABINE (USP-RS)', 'CAPECITABINE [USP-RS]', ""Cytidine, 5'-deoxy-5-fluoro-N-((pentyloxy)carbonyl)-"", 'CAPECITABINE (EP MONOGRAPH)', 'CAPECITABINE (USP IMPURITY)', 'CAPECITABINE [EP MONOGRAPH]', 'CAPECITABINE [USP IMPURITY]', 'Capecitabine (USAN:USP:INN:BAN)', 'CAPECITABINE (USP MONOGRAPH)', 'CAPECITABINE [USP MONOGRAPH]', 'Capecitabine (Xeloda)', 'SMR002530052', 'Xeloda (TN)', 'CAS-154361-50-9', 'R340', 'NSC712807', 'NCGC00164569-01', 'Pentyl (1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate', 'Capecitabine 150mg', 'Capecitabine 500mg', 'RG-340', 'Capecitabine- Bio-X', 'Ro-09-1978', 'CAPECITABINE [MI]', 'R-340', 'CAPECITABINE [INN]', 'CAPECITABINE [JAN]', 'CAPECITABINE [HSDB]', 'Xelox component capecitabine', 'SCHEMBL8153', 'CAPECITABINE [VANDF]', 'CHEMBL1773', 'MLS003915642', 'MLS004774137', 'pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate', 'CAPECITABINE [WHO-DD]', 'Capecitabine (JAN/USP/INN)', 'Capecitabine Tablets, 150 mg', 'Capecitabine Tablets, 500 mg', 'GTPL6799', 'CAPECITABINE [EMA EPAR]', 'Capecitabine, analytical standard', 'Capecitabine, >=98% (HPLC)', 'EX-A835', 'L01BC06', 'BCPP000300', 'CAPECITABINE [ORANGE BOOK]', 'HY-B0016', 'Tox21_112198', 's1156', 'AKOS015920130', 'Tox21_112198_1', 'AM84502', 'BCP9000483', 'BS-1000', 'CCG-264841', 'CS-0768', 'DB01101', 'NCGC00164569-02', 'NCGC00164569-05', 'NCGC00164569-11', 'BC164277', 'BP-58647', '3-(2-HYDROXYETHYL)THIAZOLIUMBROMIDE', 'NS00000464', 'D01223', ""n4-pentyloxycarbonyl-5'-deoxy-5-fluorocytidine"", 'AB01274776-01', 'AB01274776-02', 'AB01274776_04', ""5'-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine"", 'Q420207', 'SR-01000931255', ""5'-Deoxy-5-fluoro-N-((pentyloxy)carbonyl)-cytidine"", 'J-700154', 'Q-200788', 'SR-01000931255-3', 'BRD-K61192372-001-08-9', 'Z1501480421', 'Capecitabine, European Pharmacopoeia (EP) Reference Standard', 'Capecitabine, United States Pharmacopeia (USP) Reference Standard', 'Capecitabine, Pharmaceutical Secondary Standard; Certified Reference Material', 'CARBAMIC ACID, (1-(5-DEOXY-.BETA.-D-RIBOFURANOSYL)-5-FLUORO-1,2-DIHYDRO-2-OXO-4-PYRIMIDINYL)-, PENTYL ESTER', 'PENTYL 1-(5-DEOXY-.BETA.-D-RIBOFURANOSYL)-5-FLUORO-1,2-DIHYDRO-2-OXO-4-PYRIMIDINECARBAMATE', 'CAPECITABINE', 'Capecitabine', '154361-50-9']"	359.149264	1.2794799999999995	both	mcedrug	pluskal_fda_drugs_5005_I7_id
KPYSYYIEGFHWSV-UHFFFAOYSA-N	KPYSYYIEGFHWSV	NCC(CC(=O)O)c1ccc(Cl)cc1	NCC(CC(=O)O)c1ccc(Cl)cc1	baclofen	['baclofen', '1134-47-0', 'Lioresal', '4-Amino-3-(4-chlorophenyl)butanoic acid', 'Baclon', 'Kemstro', 'DL-Baclofen', 'Gabalon', '(+-)-Baclofen', 'Baclofenum', 'Baclofene', 'Baclofeno', 'Baclophen', 'Lioresal Intrathecal', '(RS)-BACLOFEN', '4-Amino-3-(4-chlorophenyl)butyric acid', 'beta-(4-Chlorophenyl)gaba', 'Gablofen', 'Ciba 34,647-Ba', '(+/-)-BACLOFEN', 'DL-4-Amino-3-p-chlorophenylbutanoic acid', 'Ba-34647', 'beta-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'C 34647Ba', 'beta-(p-Chlorophenyl)-gamma-aminobutyric acid', 'Ba 34647', 'Baclofene [INN-French]', 'Baclofenum [INN-Latin]', 'Baclofeno [INN-Spanish]', 'Ba-34,647', 'beta-(Aminomethyl)-p-chlorohydrocinnamic acid', 'gamma-Amino-beta-(p-chlorophenyl)butyric acid', 'Baclofen (R,S)', 'FLEQSUVY', 'LYVISPAH', 'CCRIS 3722', 'Butanoic acid, 4-amino-3-(4-chlorophenyl)-', 'EINECS 214-486-9', 'UNII-H789N3FKE8', 'NSC-755906', 'BRN 2104494', 'OZOBAX', 'CHEBI:2972', 'H789N3FKE8', 'IPX056', 'DTXSID5022641', 'Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-', 'IPX 056', 'MFCD00055143', 'C10H12ClNO2', 'CHEMBL701', 'DTXCID002641', 'Atrofen', 'Apo-Baclofen', 'Chlorophenyl GABA', 'NSC329137', 'Baclofen [USAN:USP:INN:BAN:JAN]', 'NSC 755906', 'HYDROCINNAMIC ACID, beta-(AMINOMETHYL)-p-CHLORO-', '4-Amino-3-(p-chlorophenyl)butyric acid', 'NCGC00015156-11', 'Baclofene (INN-French)', 'Baclofenum (INN-Latin)', '(RS)-Amino-3-(4-chlorophenyl)butyric acid', 'Baclofeno (INN-Spanish)', 'PCP-GABA', 'BACLOFEN (MART.)', 'BACLOFEN [MART.]', 'BACLOFEN (USP-RS)', 'BACLOFEN [USP-RS]', '.beta.-(Aminomethyl)-p-chlorohydrocinnamic acid', '.beta.-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'GABA, Chlorophenyl', 'BACLOFEN (EP MONOGRAPH)', 'BACLOFEN [EP MONOGRAPH]', 'BACLOFEN (USP MONOGRAPH)', 'BACLOFEN [USP MONOGRAPH]', 'Baclofen (USAN:USP:INN:BAN:JAN)', 'Lioresal (TN)', 'Kemstro (TN)', 'SR-01000000107', '(+)-Baclofen; (L)-Baclofen', 'M03BX01', 'Baclofen; (3RS)-4-Amino-3-(4-chlorophenyl)butanoic acid', 'baclofen o', 'MFCD01321057', 'Baclofen Injection', '(y)-Baclofen', 'Prestwick_85', 'CAS-1134-47-0', '(?)-Baclofen', '(R,S)-Baclofen', 'Lioresal (baclofen)', '(A+/-)-Baclofen', 'Baclofen (Intrathecal)', 'Spectrum_000066', 'BACLOFEN [USAN]', 'BACLOFEN [INN]', 'BACLOFEN [JAN]', 'BACLOFEN [MI]', 'BACLOFEN [VANDF]', '(.+/-.)-Baclofen', '(.+/-.)-Baklofen', 'Prestwick0_000085', 'Prestwick1_000085', 'Prestwick2_000085', 'Prestwick3_000085', 'Spectrum2_000092', 'Spectrum3_000310', 'Spectrum4_000245', 'Spectrum5_000852', 'BACLOFEN [WHO-DD]', 'Biomol-NT_000251', 'UPCMLD-DP142', 'B 5399', 'Lopac0_000163', 'Oprea1_440627', 'SCHEMBL19333', 'BSPBio_000010', 'BSPBio_001880', 'KBioGR_000650', 'KBioSS_000466', 'MLS000028480', '.beta.-(4-Chlorophenyl)gaba', 'DivK1c_000001', 'SPECTRUM1500135', 'Baclofen (JP17/USP/INN)', 'Hydrocinnamic acid, .beta.-(aminomethyl)-p-chloro-', 'SPBio_000044', 'SPBio_001949', 'BACLOFEN [ORANGE BOOK]', 'Benzenepropanoic acid, .beta.-(aminomethyl)-4-chloro-', 'BPBio1_000012', 'BPBio1_000750', 'GTPL1084', 'BETA-P-CHLOROPHENYL-GABA', '(+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'CIBA BA 34647', 'UPCMLD-DP142:001', 'BDBM24182', 'HMS500A03', 'KBio1_000001', 'KBio2_000466', 'KBio2_003034', 'KBio2_005602', 'KBio3_001380', 'Baclofen 0.5 mg/ml in Methanol', 'NINDS_000001', 'HMS1568A12', 'HMS1920E21', 'HMS2091M03', 'HMS2095A12', 'HMS3260B07', 'HMS3712A12', 'Pharmakon1600-01500135', '( inverted question mark)-Baclofen', 'BCP11844', 'BCP32777', 'EX-A1378', 'HY-B0007', 'Tox21_110090', 'Tox21_500163', 'CCG-38910', 'CX1358', 'HB0953', 'NSC755906', 's4840', 'AKOS005174692', 'Tox21_110090_1', 'AC-4530', 'DB00181', 'HS-1001', 'LP00163', 'MB00475', 'NSC-329137', 'SB67382', 'SDCCGSBI-0050151.P005', '4-Amino-3-(4-chlorophenyl)butanoicacid', 'IDI1_000001', 'SMP1_000036', 'NCGC00015156-04', 'NCGC00015156-05', 'NCGC00015156-06', 'NCGC00015156-07', 'NCGC00015156-08', 'NCGC00015156-12', 'NCGC00015156-13', 'NCGC00015156-15', 'NCGC00015156-26', 'NCGC00015156-28', 'NCGC00023843-03', 'NCGC00024579-03', 'NCGC00024579-04', 'NCGC00024579-05', 'NCGC00024579-06', 'NCGC00260848-01', 'BB166152', 'SMR000058294', 'SY023865', 'SY052300', '4-amino-3-(4-chlorophenyl)-butanoic acid', 'SBI-0050151.P004', '(+/-)-Baclofen, >=98% (TLC), solid', '4-Amino-3-(4-chlorophenyl)butanoic acid #', 'AB00051921', 'B3343', 'EU-0100163', 'NS00007882', 'beta-(4-chlorophenyl)-gamma-aminobutyric acid', '(RS)-4-Amino-3-(4-chlorophenyl)butanoic acid', 'Baclofen, 1mg/ml in Acetonitrile/Water : 1/1', 'D00241', 'EN300-118715', 'M01382', '(RS)-4-Amino-3-(4-chlorophenyl)buta noic acid', 'AB00051921_16', '(3RS)-4-Amino-3-(4-chlorophenyl)butanoic  acid', '.beta.-(p-Chlorophenyl)-.gamma.-aminobutyric acid', '.gamma.-Amino-.beta.-(p-chlorophenyl)butyric acid', '4-Amino-3-(4-chlorophenyl)butyric Acid, Baclofen', 'L000002', 'Q413717', 'J-002965', 'SR-01000000107-2', 'SR-01000000107-4', 'SR-01000000107-6', 'SR-01000000107-8', '(+/-)-ss-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'BRD-A84174873-001-05-2', '(+/- )-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'Baclofen, British Pharmacopoeia (BP) Reference Standard', 'Baclofen, European Pharmacopoeia (EP) Reference Standard', 'F2173-1127', 'STX209; STX-209; STX 209; D-Baclofen; Arbaclofen', 'Baclofen Lioresal 4-Amino-3-(4-chlorophenyl)butyric acid', 'Baclofen, United States Pharmacopeia (USP) Reference Standard', 'N-BOC-(2S,3S)-2-HYDROXY-3-AMINO-5-METHYLHEXANOICACID', 'Baclofen, Pharmaceutical Secondary Standard; Certified Reference Material', 'baclofen', 'Baclofen', '1134-47-0']	213.055656	1.80229	positive	mcedrug	pluskal_fda_drugs_5005_I8_id
ZSZFUDFOPOMEET-UHFFFAOYSA-N	ZSZFUDFOPOMEET	N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	DICLAZURIL	['DICLAZURIL', '101831-37-2', 'Clinacox', 'Vecoxan', 'Nuoqiu', 'Diclazurilo', 'Diclazurilum', 'DCZL', 'UNII-K110K1B1VE', 'Diclazuril for veterinary use', 'NSC-759642', 'K110K1B1VE', 'Diclazurilum [Latin]', 'R64,433', 'DTXSID4046787', 'DRG-0079', '2-(4-chlorophenyl)-2-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl)acetonitrile', '2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile', 'DTXCID2026787', 'Diclazuril [USAN:USP:INN:BAN]', 'P-64433', 'MFCD00867203', '(p-Chlorophenyl)(2,6-dichloro-4-(4,5-dihydro-3,5-dioxo-as-triazin-2(3H)-yl)phenyl)acetonitrile', 'Diclazurilum (Latin)', 'NSC 759642', 'NCGC00168785-01', 'DICLAZURIL (MART.)', 'DICLAZURIL [MART.]', 'DICLAZURIL (USP-RS)', 'DICLAZURIL [USP-RS]', '2,6-dichloro-alpha-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)benzeneacetonitrile', 'R-64-433', 'DICLAZURIL (USP MONOGRAPH)', 'DICLAZURIL [USP MONOGRAPH]', 'Diclazuril (USAN:USP:INN:BAN)', '2,6-Dichloro-alpha-(4-chlorophenyl)-4-[4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl]benzeneacetonitrile', 'Diclazurilo [Spanish]', 'SR-05000001484', 'DICLAZURIL FOR VETERINARY USE (EP MONOGRAPH)', 'DICLAZURIL FOR VETERINARY USE [EP MONOGRAPH]', 'Protazil', '2-(4-Chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl]acetonitrile', 'Clinacox 0.2%', 'DICLAZURIL [MI]', 'Diclazuril (USP/INN)', 'DICLAZURIL [INN]', 'DICLAZURIL [USAN]', 'SCHEMBL126138', 'CHEMBL284733', 'DICLAZURIL [GREEN BOOK]', 'CHEBI:95118', 'Diclazuril for system suitability', 'ZSZFUDFOPOMEET-UHFFFAOYSA-N', 'HMS2089N18', 'HMS3655D11', 'HMS3715D21', 'Pharmakon1600-01502348', 'AMY40398', 'BCP12257', 'HY-B0357', 'Tox21_112645', 'BDBM50088493', 'NSC759642', 'AKOS005746928', 'CCG-213044', 'DB11398', 'KS-5064', 'SB18820', 'NCGC00168785-02', 'NCGC00168785-03', 'AC-12108', 'AC-32608', 'SY067418', 'CAS-101831-37-2', 'D5457', 'FT-0603078', 'NS00000688', 'SW199606-2', 'D03794', 'Diclazuril, VETRANAL(TM), analytical standard', 'T70016', 'AB01562968_01', 'AB01562968_02', 'A800467', 'J-000501', 'Q5273856', 'SR-05000001484-1', 'SR-05000001484-2', 'Diclazuril, United States Pharmacopeia (USP) Reference Standard', '2-[4-(4-chloro-alpha-cyanobenzyl)-3,5-dichlorophenyl]-1,2,4-triazine-3,5(2H,4H)-dione', 'Diclazuril for system suitability, European Pharmacopoeia (EP) Reference Standard', '2,6-Dichloro-.alpha.-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)benzeneacetonitrile', '2,6-dichloro-alpha-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)-benzeneacetonitrile', '2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile;Diclazuril', '4-chlorophenyl (2,6-dichloro-4-(4,5-dihydro-3H-3,5-dioxo-1,2,4-triazin-2-yl)pheny l) acetonitrile', 'BENZENEACETONITRILE, 2,6-DICHLORO-.ALPHA.-(4-CHLOROPHENYL)-4-(4,5-DIHYDRO-3,5-DIOXO-1,2,4-TRIAZIN-2(3H)-YL)-', 'DICLAZURIL', 'Diclazuril', '101831-37-2']	405.979109	5.036830000000002	negative	mcedrug	pluskal_fda_drugs_5005_I8_id
MXAYKZJJDUDWDS-LBPRGKRZSA-N	MXAYKZJJDUDWDS	CC(C)CC(NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B(O)O	CC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B(O)O	Ixazomib	['Ixazomib', '1072833-77-2', 'MLN2238', 'MLN-2238', 'MLN 2238', '(R)-(1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)boronic acid', 'Ixazomib [INN]', '(R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic acid', 'MLN-9708 FREE BASE', 'Ixazomib(MLN2238)', 'Ixazomib (MLN2238)', 'UNII-71050168A2', 'CHEMBL2141296', 'CHEBI:90942', 'Ixazomib (USAN)', '[(1R)-1-{2-[(2,5-dichlorophenyl)formamido]acetamido}-3-methylbutyl]boronic acid', 'Boronic acid, b-((1R)-1-((2-((2,5-dichlorobenzoyl)amino)acetyl)amino)-3-methylbutyl)-', '71050168A2', 'IXAZOMIB [USAN]', '[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid', '((1R)-1-((2,5-DICHLOROBENZAMIDO)ACETAMIDO)-3-METHYLBUTYL)BORONIC ACID', 'Ixazomib [USAN:INN]', 'ixazomibum', 'Ixozamib', 'C14H19BCl2N2O4', 'N-((1R)-1-borono-3-methylbutyl)-N(2)-(2,5-dichlorobenzoyl)glycinamide', 'N-[(1R)-1-borono-3-methylbutyl]-N(2)-(2,5-dichlorobenzoyl)glycinamide', 'Ixazomib Impurity', 'MLN2238(Ixazomib)', 'IXAZOMIB [MI]', 'IXAZOMIB [WHO-DD]', 'Ixazomib (MLN-2238)', 'GTPL8450', 'SCHEMBL3742758', 'EX-A547', 'L01XX50', 'DTXSID701025662', 'AMY19380', 'BCP02410', 'BCP24078', 'BDBM50398609', 'MFCD18251438', 'NSC766907', 's2180', 'AKOS015995120', 'BCP9000953', 'CCG-264938', 'CS-1657', 'DB09570', 'NSC-766907', '1072833-77-2 (free)', 'NCGC00249611-01', 'NCGC00249611-03', 'NCGC00249611-04', 'AC-28456', 'AS-55976', 'HY-10453', 'NS00073560', 'SW219743-1', 'A25328', 'D10130', 'EN300-7360341', 'J-001749', 'BRD-K78659596-001-01-3', 'Q20948663', '(R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic acid;Ixazomib', '[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid', 'Ixazomib', 'Ixazomib', '1072833-77-2']	360.081493	1.2113899999999995	both	mcedrug	pluskal_fda_drugs_5005_I8_id
VMXUWOKSQNHOCA-UKTHLTGXSA-N	VMXUWOKSQNHOCA	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	ranitidine	"['ranitidine', '66357-35-5', 'Ranitidine Base', 'ranitidine hydrochloride', 'Raticina', 'Coralen', 'Gastrial', 'Quantor', 'Rantidine', 'ZANTAC', 'Ranisen', 'Ratic', 'Taural', 'Ranitidina', 'Ranitidinum', 'Mauran', 'Ranitidine free base', 'CHEBI:8776', ""1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-"", 'Zantac (TN)', 'CHEMBL512', ""1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-"", '82530-72-1', '66357-35-5 (free base)', 'NCGC00015876-07', 'Gavilast', 'Ranitidine [USAN:BAN:INN]', 'RND', 'Ranitidine (TN)', ""(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine"", '{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}[(E)-1-(methylamino)-2-nitroethenyl]amine', 'dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine', 'CAS-66357-35-5', '1185514-83-3', '(E)-N-(2-(((5-((Dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', 'Ranitidine (USAN/INN)', 'DTXCID00820068', 'SR-01000075288', '(E)-ranitidine', ""(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine"", 'Ranitidine Impurity J', 'Tocris-1967', 'Lopac-R-101', 'Prestwick2_000201', 'Spectrum5_001189', 'Epitope ID:127515', 'Ranitidine HCL 1/2 Type', 'Lopac0_001073', ""N'-[2-[[5-(Dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-N-methyl-2-nitro-ethene-1,1-diamine hydrochloride"", 'BIDD:GT0179', 'SPECTRUM1501151', 'GTPL1234', 'BDBM22893', 'CHEBI:92246', 'HMS501F22', ""N-[2-[[5-[(Dimethylamino)methyl]furfuryl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethenediamine"", 'BDBM237183', 'DTXSID101112063', 'HMS1921L07', 'HMS2092H15', 'HMS3886A16', 'Pharmakon1600-01501151', 'Ranitidine (Form I And Form Ii)', 'BCP21325', 'HY-B0693', ""n-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-n'-methyl-2-nitro-1,1-ethenediamine"", 'Tox21_110250', 'Tox21_302372', 'CCG-39025', 'MFCD00081180', 'NSC757851', 's5662', 'AKOS005552967', 'Tox21_110250_1', 'KS-5230', 'SDCCGSBI-0051043.P004', 'IDI1_000440', 'NCGC00015876-01', 'NCGC00015876-02', 'NCGC00015876-03', 'NCGC00015876-04', 'NCGC00015876-05', 'NCGC00015876-06', 'NCGC00015876-08', 'NCGC00015876-09', 'NCGC00015876-11', 'NCGC00015876-16', 'NCGC00018108-01', 'NCGC00018108-02', 'NCGC00018108-03', 'NCGC00024387-02', 'NCGC00094913-01', 'NCGC00094913-02', 'NCGC00094913-03', 'NCGC00094913-04', 'NCGC00094913-05', 'NCGC00256269-01', '({5-[(2-{[(1E)-1-(methylamino)-2-nitrovinyl]amino}ethylthio)methyl](2-furyl)}m ethyl)dimethylamine', 'AC-12712', 'BR166204', 'SBI-0051043.P003', 'CAS-66357-59-3', 'CS-0009591', 'NS00000209', 'EN300-97101', 'D00422', 'D97790', 'AB00052223-10', 'AB00052223_11', 'AB00052223_12', 'A835434', 'A899862', 'L000504', 'SR-01000075288-3', 'BRD-K70505054-001-02-9', 'Q21971328', ""N-[2-[[5-[(Dimethylamino)methyl]furfuryl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethylenediamine"", ""(1E)-N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethenediamine"", '(E)-N-(2-((5-((dimethylamino)methyl)furan-2-yl)methylthio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', ""(E)-N1'-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine"", ""(E)-N1'-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine;Ranitidine base"", ""1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-, (E)-"", 'dimethyl[(5-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine', ""N-(2-(((5-((Dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-N'-methyl-2-nitroethene-1,1-diamine"", ""N-[2-[[[5-[(Dimethylamino)methyl]-2 -furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethanediamine"", ""N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethene-1,1-diamine"", ""N-[2-[[5-[(dimethylamino)methyl]furfuryl]thio]ethyl]-N'-methyl-2-nitrovinylidenediamine monohydrochloride;Ranitidine HCl"", ""N1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine"", 'Ranitidine (hydrochloride)', '66357-59-3', 'ranitidine', 'Ranitidine (hydrochloride)', '66357-59-3']"	314.141262	1.3495799999999998	both	mcedrug	pluskal_fda_drugs_5005_I8_id
GJPICJJJRGTNOD-UHFFFAOYSA-N	GJPICJJJRGTNOD	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	Bosentan	"['Bosentan', '147536-97-8', 'Tracleer', 'Actelion', 'bosentan anhydrous', 'Ro 47-0203', 'Ro-47-0203', 'Anhydrous bosentan', 'Bosentan [USAN:INN:BAN]', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide', 'p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide', 'Bosentan (INN)', ""4-(tert-butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide"", 'CHEMBL957', 'XUL93R30K2', 'DTXSID7046627', 'CHEBI:51450', '147536-97-8 (free)', ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-"", ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-"", 'NCGC00167440-01', 'BOSENTAN [INN]', ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide"", '4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide', 'DTXCID5026627', 'bosentanum', 'Ro-47-0203/029', '1174918-31-0', ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide"", 'CAS-147536-97-8', 'Ro 47-0203/039', 'SR-05000001532', 'Ro-470203029', 'Ro-47-0203-029', 'UNII-XUL93R30K2', '174227-18-0', 'N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide', ""4-tert-butyl-n-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide"", ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl)benzenesulfornamide"", 'KS-5062', 'starbld0043886', 'BOSENTAN [MI]', 'Ro-47-0203/039', 'BOSENTAN [WHO-DD]', 'SCHEMBL4218', 'GTPL3494', 'GJPICJJJRGTNOD-UHFFFAOYSA-N', 'HMS2090N14', 'HMS3652F15', 'HMS3715N05', 'HMS3750A13', 'BCP05202', 'HY-A0013', 'Tox21_112444', 'AC-148', 'BDBM50061101', 'PDSP1_001731', 'PDSP2_001714', 's4220', 'AKOS015852063', 'Tox21_112444_1', 'AM84442', 'BCP9000445', 'CCG-221182', 'CS-0381', 'DB00559', 'SB17356', 'NCGC00167440-02', 'BB164259', 'B5118', 'FT-0658809', 'NS00008194', 'SW199648-3', 'D07538', 'EN300-120648', 'W18800', 'AB01275536-01', 'A808658', 'L001086', 'Q419769', 'J-008366', 'SR-05000001532-1', 'SR-05000001532-2', 'SR-05000001532-4', 'Z1530532762', ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2''-bipyrimidin)-4-yl) benzenesulfornamide"", ""4-(1,1-dimethylethyl)-n-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide"", ""4-(tert-Butyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide"", '4-tert butyl-N-[4-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidin-6-yl]benzenesulphonamide', ""4-tert-Butyl-N-[6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl-4-yl]-benzenesulfonamide"", ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide"", ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2''-bipyrimidin-4-yl]benzenesulfonamide"", '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzenesulfonamide', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide', '4-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide', 'K86', 'Bosentan', 'Bosentan', '147536-97-8']"	551.183855	1.4309099999999997	both	mcedrug	pluskal_fda_drugs_5005_I8_id
UGQMRVRMYYASKQ-KQYNXXCUSA-N	UGQMRVRMYYASKQ	O=c1nc[nH]c2c1ncn2C1OC(CO)C(O)C1O	O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Isoprinosine	['Isoprinosine', 'INOSINE PRANOBEX', '36703-88-5', 'Inosiplex', 'Delimmun', 'Methisoprinol', 'Imunovir', 'Isoviral', 'Viruxan', 'Isoprinosin', 'Isoprinosina', 'Aviral', 'Inosine Acedobene Dimepranol', 'Imunoviral', 'Modimmunal', 'Immunovir', 'Pranosina', 'Pranosine', 'NP 113', 'NPT-10381', 'W1SO0V223F', 'NP-113', 'Inosine pranobex (JAN)', 'Inosine-2-hydroxypropyldimethylammonium 4-acetamidobenzoate (1:3)', '4-Acetamidobenzoic acid,9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3H-purin-6(9H)-one,1-(Dimethylamino)propan-2-ol (3:1:3)', 'INOSINE PRANOBEX [JAN]', '4-acetamidobenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;1-(dimethylamino)propan-2-ol', 'Inosine pranobex [BAN:JAN]', 'EINECS 253-162-1', 'NTP 10381', 'UNII-W1SO0V223F', 'Groprinosin', 'Isoprinosine (TN)', 'Inosine, compound with (2-hydroxypropyl)dimethylammonium p-acetamidobenzoate (1:3)', 'INOSINE PRANOBEX [MI]', 'CHEMBL3833327', 'INOSINE PRANOBEX [MART.]', 'INOSINE PRANOBEX [WHO-DD]', 'YLDCUKJMEKGGFI-QCSRICIXSA-N', 'DTXSID401021342', 'IAD', 'MFCD05662374', 's5016', 'AKOS025312516', 'AKOS030228417', 'CCG-270642', 'AS-12319', 'HY-107801', 'CS-0030676', 'I1037', 'C74892', 'D01995', 'A874300', 'Q3130053', 'p-Acetamidobenzoic salt of N,N-dimethylamino-2-propanol & inosine (3:1)', 'Inosine & 1-(dimethylamino)-2-propanol & 4-(acetylamino)benzoate (salt) (1:3:3)', '4-acetamidobenzoic acid; 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one; 1-(dimethylamino)propan-2-ol', '4-acetamidobenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;1-(dimethylamino)propan-2-ol', 'Isoprinosine', 'Inosine pranobex', '36703-88-5']	268.080769	-1.7974300000000003	both	mcedrug	pluskal_fda_drugs_5005_I8_id
YVUQSNJEYSNKRX-UHFFFAOYSA-N	YVUQSNJEYSNKRX	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	pimozide	['pimozide', '2062-78-4', 'Orap', 'Opiran', 'Pimozidum', 'McN-JR-6238', 'pimozida', 'Pimozidum [INN-Latin]', 'Primozida', 'R-6238', 'R 6238', 'Primozida [INN-Spanish]', 'R6238', 'CCRIS 9172', 'NSC 170984', 'UNII-1HIZ4DL86F', 'EINECS 218-171-7', '1HIZ4DL86F', 'NSC-170984', 'McN-JR 6238', 'BRN 0729089', 'CHEBI:8212', '2H-Benzimidazol-2-one, 1-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-', '1-(1-(4,4-Bis(p-fluorophenyl)butyl)-4-piperidyl)-2-benzimidazolinone', '1-(4,4-Bis(p-fluorophenyl)butyl)-4-(2-oxo-1-benzimidazolinyl)piperidine', '1-[1-[4,4-bis(4-Fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one', 'NSC170984', '1-[1-[4,4-Bis(p-fluorophenyl)butyl]-4-piperidyl]-2-benzimidazolinone', 'CHEMBL1423', '3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one', '2H-Benzimidazol-2-one, 1-(1-(4,4-bis(4-fluorophenyl)butyl)-4-piperidinyl)-1,3-dihydro-', 'MLS000028410', 'MLS002702058', 'DTXSID8023474', 'R-623', '5-24-02-00367 (Beilstein Handbook Reference)', 'MFCD00055081', '1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Pimozide [USAN:USP:INN:BAN:JAN]', 'NCGC00015802-08', 'NCGC00015802-18', 'SMR000058385', 'Pimozidum (INN-Latin)', 'CAS-2062-78-4', 'Primozida (INN-Spanish)', 'R 623', 'PIMOZIDE (MART.)', 'PIMOZIDE [MART.]', 'PIMOZIDE (USP-RS)', 'PIMOZIDE [USP-RS]', '1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one', 'DTXCID803474', 'PIMOZIDE (EP MONOGRAPH)', 'PIMOZIDE [EP MONOGRAPH]', 'PIMOZIDE (USP MONOGRAPH)', 'PIMOZIDE [USP MONOGRAPH]', 'Primozide', 'Pimozida [INN-Spanish]', 'Pimozide (USAN:USP:INN:BAN:JAN)', '1-[4,4-Bis(p-fluorophenyl)butyl]-4-(2-oxo-1-benzimidazolinyl)piperidine', '1-(1-(4,4-bis(4-fluorophenyl)butyl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one', '2H-BENZIMIDAZOL-2-ONE, 1-(1-(4,4-BIS(4-FLUOROPHENYL)BUTYL)-4-PIPERIDINYL)-1,3-DIHYDRO', 'Orap (TN)', 'SR-01000075392', '1-[1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidyl]-2-benzimidazolinone', '1-(1-(4,4-BIS(4-FLUOROPHENYL)BUTYL)-4-PIPERIDYL)-2-BENZIMIDAZOLINONE', '1-(1-(4,4-Bis(4-fluorophenyl)butyl)piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one', 'Prestwick_395', 'Spectrum_000445', 'Tocris-0937', 'PIMOZIDE [USAN]', 'PIMOZIDE [INN]', 'PIMOZIDE [JAN]', 'PIMOZIDE [MI]', 'PIMOZIDE [VANDF]', 'Opera_ID_1580', 'Prestwick0_000308', 'Prestwick1_000308', 'Prestwick2_000308', 'Prestwick3_000308', 'Spectrum2_001026', 'Spectrum3_001451', 'Spectrum4_000420', 'Spectrum5_001308', 'Lopac-P-1793', 'GTPL90', 'PIMOZIDE [WHO-DD]', 'NCIMech_000356', 'P 1793', 'Lopac0_000946', 'SCHEMBL41584', 'BSPBio_000276', 'BSPBio_001439', 'BSPBio_002941', 'KBioGR_000720', 'KBioSS_000925', 'MLS001077311', 'BIDD:GT0435', 'DivK1c_000386', 'Methyl-(2-m-tolylethyl)amine', 'SPECTRUM1501134', 'Pimozide (JP17/USP/INN)', 'SPBio_001211', 'SPBio_002495', 'PIMOZIDE [ORANGE BOOK]', 'BPBio1_000304', 'SCHEMBL7519553', 'BCBcMAP01_000043', 'HMS501D08', 'KBio1_000386', 'KBio2_000925', 'KBio2_003493', 'KBio2_006061', 'KBio3_002441', 'N05AG02', 'NINDS_000386', 'HMS1568N18', 'HMS1791H21', 'HMS1921H19', 'HMS1989H21', 'HMS2089C11', 'HMS2092F09', 'HMS2095N18', 'HMS2231P23', 'HMS3262N14', 'HMS3267E19', 'HMS3370N13', 'HMS3402H21', 'HMS3411J16', 'HMS3675J16', 'HMS3712N18', 'Pharmakon1600-01501134', 'Tox21_110224', 'Tox21_301586', 'Tox21_500946', 'BDBM50334150', 'CCG-35918', 'CCG-36461', 'CCG-39728', 'NSC757854', 's4358', '2-Benzimidazolinone, 1-[1-[4,4-bis(p-fluorophenyl)butyl]-4-piperidyl]-', '3-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidyl]-1H-benzimidazol-2-one', 'AKOS024458706', 'Tox21_110224_1', 'DB01100', 'LP00946', 'NSC-757854', 'SDCCGSBI-0050920.P004', 'IDI1_000386', 'SMP1_000241', 'NCGC00015802-01', 'NCGC00015802-02', 'NCGC00015802-03', 'NCGC00015802-04', 'NCGC00015802-05', 'NCGC00015802-06', 'NCGC00015802-07', 'NCGC00015802-09', 'NCGC00015802-10', 'NCGC00015802-11', 'NCGC00015802-12', 'NCGC00015802-13', 'NCGC00015802-14', 'NCGC00015802-15', 'NCGC00015802-16', 'NCGC00015802-26', 'NCGC00015802-29', 'NCGC00016601-01', 'NCGC00022282-03', 'NCGC00024888-01', 'NCGC00024888-02', 'NCGC00024888-03', 'NCGC00024888-04', 'NCGC00024888-05', 'NCGC00024888-06', 'NCGC00024888-07', 'NCGC00255294-01', 'NCGC00261631-01', 'AS-13916', 'HY-12987', 'SBI-0050920.P003', 'AB00052215', 'CS-0012921', 'EU-0100946', 'NS00003971', 'SW196639-3', 'C07566', 'D00560', 'EN300-127038', 'F70142', 'AB00052215-06', 'AB00052215_07', 'AB00052215_08', 'L000494', 'Q144085', 'WLN: T56 BMVNJ D- DT6NTJ A3YR DF&R DF', 'J-013477', 'SR-01000075392-1', 'SR-01000075392-3', 'SR-01000075392-4', 'SR-01000075392-6', 'BRD-K01292756-001-06-0', 'BRD-K01292756-001-13-6', 'Pimozide, European Pharmacopoeia (EP) Reference Standard', '2-Benzimidazolinone,4-bis(p-fluorophenyl)butyl]-4-piperidyl]-', 'N-benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)benzenamine', 'Pimozide, United States Pharmacopeia (USP) Reference Standard', '1-[1-[4,4-Bis(p-flurophenyl)butyl]-4-piperidyl]-2-benzimidazolinone', '1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', '1-{1-[4,4-bis-(4-fluoro-phenyl)-butyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one', '2H-Benzimidazol-2-one,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-', '1-{1-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one(Pimozide)', 'Pimozide (1-[1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidaol-2-one)', 'PIMOZIDE1-{1-[4,4-BIS-(4-FLUORO-PHENYL)-BUTYL]-PIPERIDIN-4-YL}-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE', 'pimozide', 'Pimozide', '2062-78-4']	461.227869	6.2190500000000055	positive	mcedrug	pluskal_fda_drugs_5005_I8_id
QXWYKJLNLSIPIN-JGVFFNPUSA-N	QXWYKJLNLSIPIN	NC(C(=O)O)C(O)c1cc(O)c(O)cc1	N[C@H](C(=O)O)[C@H](O)c1cc(O)c(O)cc1	droxidopa	['droxidopa', '23651-95-8', 'L-DOPS', 'DOPS', 'Northera', '(2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid', '3916-18-5', 'DL-threo-Droxidopa', 'DL-threo-3,4-Dihydroxyphenylserine', 'threo-Dopaserine', 'DL-threo-DOPS', 'L-Threodops', 'L-threo-DOPS', 'Norethra', 'DL-threo-Dihydroxyphenylserine', 'L-dihydroxyphenylserine', 'droxidopum', 'Droxydopa', 'SM 5688', 'CHEBI:31524', 'Threo-dihydroxyphenylserine', 'L-threo-dihydroxyphenylserine', 'Droxidopa [Latin]', 'UNII-J7A92W69L7', 'L-Tyrosine, beta,3-dihydroxy-, threo-', 'Droxidopa (L-DOPS)', 'J7A92W69L7', 'Serine, 3-(3,4-dihydroxyphenyl)-, DL-threo-', '(betaR)-beta,3-dihydroxy-L-tyrosine', 'L-threo-3-(3,4-Dihydroxyphenyl)serine', 'L-Tyrosine, beta,3-dihydroxy-, (betaR)-', '24A0V01WKS', 'DTXSID6046422', '(-)-(2S,3R)-2-Amino-3-hydroxy-3-(3,4-dihydroxyphenyl)propionic acid', 'Droxidopa (Latin)', '(2S,3R)-3,4-dihydroxy-phenylserine', 'SM-5688', 'L-Tyrosine, beta,3-dihydroxy-, (beta-R)-', 'THREO-3,4-DIHYDROXYPHENYLSERINE, L-', 'DROXIDOPA (MART.)', 'DROXIDOPA [MART.]', 'Serine, 3-(3,4-dihydroxyphenyl)-, L-threo-', 'L-threo-3,4-dihydroxyphenylserine', '(-)-(2S,3R)-2-amino-3-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid', 'threo DOPS', 'threo-DOPS', '(-)-(2S,3R)-2-AMINO-3-(3,4-DIHYDROXYPHENYL)-3-HYDROXYPROPANOIC ACID', '3,4 threo DOPS', '3,4-threo-DOPS', 'threo-beta,3-Dihydroxy-DL-tyrosine', 'EINECS 223-480-5', 'beta,3-Dihydroxy-DL-tyrosine threo-', '3,4-Dihydroxyphenylserine', 'L-DOPS;DOPS;SM5688', 'DTXCID4026422', 'BRN 2852792', 'UNII-24A0V01WKS', 'DL-threo-3-(3,4-Dihydroxyphenyl)serine', 'Droxidopa (L-DOPS,SM-5688)', 'Droxidopa [USAN:INN:JAN]', 'L-threo-Droxidopa', 'L-threo 3,4-Dihydroxyphenylserine', 'Northera (TN)', 'DL threo 3,4 Dihydroxyphenylserine', 'L-threo DOPS', '1260173-94-1', 'Dops (TN)', 'DL-Tyrosine, beta,3-dihydroxy-, threo-', 'DROXIDOPA [INN]', 'DROXIDOPA [JAN]', 'DROXIDOPA [MI]', 'threo-2-Amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropionic acid', 'DL-threo-beta-(3,4-Dihydroxyphenyl)serine', 'DROXIDOPA [USAN]', 'DL-Tyrosine, .beta.,3-dihydroxy-, threo-', 'DROXIDOPA [VANDF]', 'DROXIDOPA [WHO-DD]', '1-14-00-00685 (Beilstein Handbook Reference)', 'SCHEMBL134299', 'GTPL7391', 'Droxidopa (JP17/USAN/INN)', 'DROXIDOPA [ORANGE BOOK]', 'CHEMBL2103827', 'C01CA27', 'QXWYKJLNLSIPIN-JGVFFNPUSA-N', 'DTXSID201017236', 'BCP06516', 'BDBM50103611', 'MFCD00799030', 's3041', 'SM5688', 'L-DOPS, >=98% (HPLC)', 'AKOS015889899', 'CCG-222060', 'DB06262', 'NCGC00344531-04', 'AS-61328', 'HY-13458', 'H-DL--(3,4-Dihydroxyphenyl)-DL-Ser-OH', 'D4235', 'NS00045584', '3,4-DIHYDROXYPHENYLSERINE-THREO, DL-', 'DL-threo- beta -(3,4-Dihydroxyphenyl)serine', '(-)-threo-3-(3,4-Dihydroxyphenyl)-L-serine', 'D01277', 'D90266', 'AB01566868_01', 'EN300-9430063', 'A816824', 'Q907853', 'SR-01000883755', 'Droxidopa (L-threo-3-(3,4-Dihydroxyphenyl)serine)', 'Q-201050', 'SR-01000883755-1', 'L-TYROSINE, .BETA.,3-DIHYDROXY-, (.BETA.R)-', 'D-TYROSINE, .BETA.,3-DIHYDROXY-, (.BETA.S)-REL-', '23651-95-8,1260173-94-1(HCl)', '(2S,3R)-2-Amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropionic Acid', '(2S,3R)-3-(3,4-Dihydroxyphenyl)-2-amino-3-hydroxypropanoic acid', 'droxidopa', 'Droxidopa', '23651-95-8']	213.063722	-1.43643	positive	mcedrug	pluskal_fda_drugs_5005_I9_id
BMKDZUISNHGIBY-ZETCQYMHSA-N	BMKDZUISNHGIBY	CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	Dexrazoxane	"['Dexrazoxane', '24584-09-6', 'Zinecard', ""(S)-4,4'-(Propane-1,2-diyl)bis(piperazine-2,6-dione)"", 'Cardioxane', 'ICRF-187', 'Dextrorazoxane', 'Dexrazoxano', 'Dexrazoxanum', 'Dexrazoxanum [INN-Latin]', 'Dexrazoxano [INN-Spanish]', 'ADR-529', ""(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione"", 'Razoxane, (s)-', '4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione', 'ADR 529', '(+)-dexrazoxane', 'ICRF 187', 'Razoxane, d-', '(+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane', 'Dexrazone', 'NSC-169780', 'CHEBI:50223', 'HSDB 7319', 'Desrazoxane', 'BRN 5759131', 'CCRIS 9394', ""2,6-Piperazinedione, 4,4'-[(1S)-1-methyl-1,2-ethanediyl]bis-"", 'UNII-048L81261F', 'NSC169780', ""2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-, (S)-"", '048L81261F', 'DTXSID3040647', '(+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane', ""2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-, (+)-"", ""2,6-Piperazinedione, 4,4'-propylenedi-, (+)-"", 'NSC 169780', '(S)-(+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane', ""4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione"", 'MFCD00866449', 'Razoxanum [INN-Latin]', 'Razoxana [INN-Spanish]', '4-[(2S)-1-(3,5-dioxopiperazin-1-yl)propan-2-yl]piperazine-2,6-dione', 'Dexrazoxanum (INN-Latin)', 'Razoxane, (S)-Isomer', 'Dexrazoxano (INN-Spanish)', '(S)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane', 'DEXRAZOXANE (MART.)', 'DEXRAZOXANE [MART.]', 'DTXCID1020647', 'CAS-24584-09-6', 'SR-01000883995', 'Soluble ICRF (L-isosomer)', 'Dexrazoxan', 'Dexrazoxane [USAN:INN:BAN]', 'Dexrazoxane?', '4-((2S)-2-(3,5-dioxopiperazin-1-yl)propyl)piperazine-2,6-dione', 'NCGC00164737-01', 'Dexrazoxane- Bio-X', 'Razoxane (+)-form', 'DEXRAZOXANE [INN]', 'DEXRAZOXANE [JAN]', 'DEXRAZOXANE [HSDB]', 'DEXRAZOXANE [USAN]', 'Soluble ICRF (L-isomer)', 'DEXRAZOXANE [VANDF]', 'CHEMBL1738', 'SCHEMBL18400', 'DEXRAZOXANE [WHO-DD]', 'MLS006010158', 'BIDD:GT0068', 'Dexrazoxane (JAN/USAN/INN)', 'DEXRAZOXANE [EMA EPAR]', 'GTPL7330', 'Dexrazoxane, >=95% (HPLC)', ""(S)-4,4'-(Propane-1,2-diyl)-bis(piperazine-2,6-dione)"", 'V03AF02', 'RAZOXANE (+)-FORM [MI]', 'AMY39004', 'HY-B0581', 'Tox21_112256', ""2, 4,4'-propylenedi-, (+)-"", 'BDBM50586360', 's5651', 'AKOS015896392', 'Tox21_112256_1', '(+)-1,5-dioxopiperazin-1-yl)propane', 'CCG-267131', 'DB00380', 'DS-1394', 'NCGC00263544-01', 'NCGC00263544-02', 'BD164365', 'Dexrazoxane, analytical reference material', 'NCI60_001367', 'SMR002529680', '(S)-(+)-1,5-dioxopiperazin-1-yl)propane', 'D4227', 'NS00073041', ""2,6-Piperazinedione, 4,4'propylenedi-,(P)-"", 'D03730', 'AB01273932-01', 'AB01273932-02', 'AB01273932_03', 'EN300-7356981', ""2, 6-Piperazinedione, 4,4'-propylenedi-, (P)-"", ""2,4,4'-[(1S)-1-methyl-1,2-ethanediyl]bis-"", 'A817380', 'Q524995', ""2,4,4'-(1-methyl-1,2-ethanediyl)bis-, (S)-"", 'J-015579', 'J-520219', 'SR-01000883995-1', 'SR-01000883995-2', 'SR-01000883995-5', ""(S)-4,4'-(propane-1,2-diyl)dipiperazine-2,6-dione"", 'BRD-K07265709-003-01-5', ""4,4'-[(2S)-1,2-Propanediyl]di(2,6-piperazinedione)"", ""(2S)-4,4'-(Propane-1,2-diyl)bis(piperazine-2,6-dione)"", ""4,4'-[(1S)-1-Methyl-1,2-ethanediyl]bis-2,6-piperazinedione"", ""(+)-(S)-4,4'-(1-Methyl-1,2-ethanediyl)di(2,6-piperazinedione)"", ""2,6-Piperazinedione, 4, 4'-(1-methyl-1,2-ethanediyl)bis-, (S)-"", ""2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-,(S)-"", '6-hydroxy-4-[(2S)-2-(5-hydroxy-3-oxo-1,2,3,6-tetrahydropyrazin-1-yl)propyl]-2,3,4,5-tetrahydropyrazin-2-one', 'Dexrazoxane', 'Dexrazoxane', '24584-09-6']"	268.117155	-2.708299999999996	missing	mcedrug	pluskal_fda_drugs_5005_I9_id
JYYLVUFNAHSSFE-UHFFFAOYSA-N	JYYLVUFNAHSSFE	Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21	Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21	Pamapimod	['Pamapimod', '449811-01-2', 'RO 4402257', 'R1503', 'Ro4402257', 'Ro-4402257', 'CHEMBL1090089', 'CHEBI:90685', 'R-1503', '8S2C9V11K4', '6-(2,4-Difluorophenoxy)-2-[[3-hydroxy-1-(2-hydroxyethyl)propyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one', '6-(2,4-Difluorophenoxy)-2-{[3-Hydroxy-1-(2-Hydroxyethyl)propyl]amino}-8-Methylpyrido[2,3-D]pyrimidin-7(8h)-One', 'Pamapimod (R-1503, Ro4402257)', '6-(2,4-difluorophenoxy)-2-(1,5-dihydroxypentan-3-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one', 'Pamapimod [USAN]', 'Pamapimod (INN/USAN)', 'Pamapimod [USAN:INN]', 'UNII-8S2C9V11K4', '6-(2,4-Difluorophenoxy)-2-((1,5-dihydroxypentan-3-yl)amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one', '6-(2,4-Difluorophenoxy)-2-((3-hydroxy-1-(2-hydroxyethyl)propyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one', '6-(2,4-difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one', 'PamapimodR-1503', 'PamapimodR-1503?', 'PAMAPIMOD [INN]', 'R 1503', 'PAMAPIMOD [WHO-DD]', 'GTPL9915', 'SCHEMBL3636701', 'DTXSID90963312', 'BCP17491', 'EX-A1084', 'BDBM50314070', 'MFCD25976551', 's8125', 'AKOS032944999', 'CCG-268715', 'CS-5965', 'compound 2b [PMID: 21375264]', 'AC-33182', 'AS-56094', 'HY-10405', 'D08963', 'Q27162644', '6-(2,4-difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one', '6-(2,4-Difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)imino]-8-methyl-2,8-dihydropyrido[2,3-d]pyrimidin-7(3H)-one', 'FLW', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,4-difluorophenoxy)-2-((3-hydroxy-1-(2-hydroxyethyl)propyl)amino)-8-methyl-', 'Pamapimod', 'Pamapimod', '449811-01-2']	406.145262	1.1103399999999997	both	mcedrug	pluskal_fda_drugs_5005_I9_id
VWQWXZAWFPZJDA-CGVGKPPMSA-N	VWQWXZAWFPZJDA	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	hydrocortisone hemisuccinate	['hydrocortisone hemisuccinate', 'Hydrocortisone succinate', '2203-97-6', 'Cortisol succinate', 'Hydrocortisone 21-hemisuccinate', 'Hydrocortisone hydrogen succinate', 'Cortisol hemisuccinate', 'Cortisol 21-hemisuccinate', 'Solu-Cortef', 'Hydrocortisone sodium succinate', 'CHEBI:31677', 'NSC-7576', 'Hydroxycortisone succinate', 'Hydrocortisone hemisuccinate anhydrous', 'IHV1VP592V', 'MLS000028530', 'MLS001146928', 'Hydrocortisone succinate [JAN]', 'Cortisol 21-(hydrogen succinate)', 'Flebocortid', 'Solucortef', 'Hycorace', 'Intracort', 'Nordicort', 'Oralsone', 'Solu-Hizon', 'Solu-Glyc', 'SMR000058328', 'Hydrocortisone 21-sodium succinate', '11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 21-succinate', 'EF-Cortelan soluble', 'ORISTAR HCSHS', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid', 'Aacicortisol', 'Aftasome', 'Oralsome', 'Saxizon', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate)', 'NSC9152', 'Hydrocortisone Roussel', 'Hydrocortisone Leurquin', 'NSC-757049', 'NCGC00022248-03', '125-04-2', 'Cortisol, hydrogen succinate', 'Hydrocortisone 21-succinate', 'Hydrocortisonum Hemisuccinatum', 'Cortisol, 21-(hydrogen succinate)', 'EINECS 218-612-3', 'Hydrocortisone 21-(hydrogen succinate)', 'Hydrocortisone 21-he', 'ST075193', 'Opera_ID_1732', 'hydrocortisone-hemisuccinate', 'CHEMBL977', 'UNII-IHV1VP592V', 'SCHEMBL7664', 'Lopac0_000623', 'MLS002207249', 'Hydrokortison-21-Hemisuccinat', '4-((11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy)-4-oxobutanoic acid', 'Hydrocortisone succinate (JP17)', 'DTXSID40872905', 'Pregn-4-ene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11.beta.)-', 'HMS2235G13', 'HMS3259A14', '4-(2-((8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoic acid', 'HY-B1402', 'BDBM50016931', 'LMST02030126', 's5972', 'AKOS015969742', 'AC-6828', 'DB14545', 'GS-6198', 'NC00567', '(11-beta)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypreg-4-ene-3,20-dione', 'Preg-4-ene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11-beta)-', 'HYDROXYCORTISONE SUCCINATE [INCI]', '3-{[2-((1S,10S,11S,15S,17S,2R,14R)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyc lo[8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl)-2-oxoethyl]oxycarbonyl}propanoic acid', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid', 'hydrocortisone 21-hemisuccinate*free acid', 'CS-0013125', 'NS00015393', 'EN300-55845', 'D01442', 'A815861', 'HYDROCORTISONE HYDROGEN SUCCINATE [WHO-DD]', 'Hydrocortisone 21-hemisuccinate, analytical standard', 'W-107508', 'Q27104202', 'HYDROCORTISONE HYDROGEN SUCCINATE [EP MONOGRAPH]', 'Pregn-4-ene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11, 17-dihydroxy-', '(11beta)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypregn-4-ene-3,20-dione', 'Hydrocortisone hydrogen succinate, British Pharmacopoeia (BP) Reference Standard', 'Hydrocortisone hydrogen succinate, European Pharmacopoeia (EP) Reference Standard', 'Pregn-4-ene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11b)-', '4-[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-4-oxidanylidene-butanoic acid', '4-{2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid', '4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid', 'hydrocortisone hemisuccinate', 'Hydrocortisone hemisuccinate', '2203-97-6']	462.225368	2.1973	both	mcedrug	pluskal_fda_drugs_5005_I9_id
YEHCICAEULNIGD-MZMPZRCHSA-N	YEHCICAEULNIGD	CCCN1CC(CSC)CC2c3c4c(c[nH]c4ccc3)CC21	CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21	pergolide	['pergolide', '66104-22-1', 'Permax', 'Pergolida', 'Pergolidum', 'Pergolidum [INN-Latin]', 'Pergolida [INN-Spanish]', 'Pergolide (INN)', 'UNII-24MJ822NZ9', 'CHEBI:63617', '24MJ822NZ9', 'Permax (TN)', 'CHEMBL531', '8beta-[(Methylthio)methyl]-6-propylergoline', 'DTXSID2023438', '(8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline', '(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline', 'Ergoline, 8-((methylthio)methyl)-6-propyl-, (8beta)-', 'LY 141B', 'PERGOLIDE [INN]', 'Pergolidum (INN-Latin)', 'Pergolida (INN-Spanish)', 'Pergolide [INN:BAN]', 'D-8beta-((Methylthio)methyl)-6-propylergoline', 'CHEMBL1275', '(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene', 'NCGC00017366-04', '(8beta)-8-((methylsulfanyl)methyl)-6-propylergoline', 'TNP00315', 'SR-01000721840', 'Spectrum_001647', 'PERGOLIDE [MI]', 'Prestwick0_000295', 'Prestwick1_000295', 'Prestwick2_000295', 'Prestwick3_000295', 'Spectrum2_001970', 'Spectrum3_001588', 'Spectrum4_000835', 'Spectrum5_001649', 'PERGOLIDE [VANDF]', 'Biomol-NT_000025', 'GTPL48', 'PERGOLIDE [WHO-DD]', '(8beta)-8-[(methylthio)methyl]-6-propylergoline', 'Lopac0_000984', 'SCHEMBL26921', 'BSPBio_000230', 'BSPBio_003156', 'KBioGR_001409', 'KBioSS_002127', 'cid_47811', 'BIDD:GT0177', 'DivK1c_000442', 'SPBio_002099', 'SPBio_002449', 'BPBio1_000254', 'BPBio1_001211', 'DTXCID203438', 'KBio1_000442', 'KBio2_002127', 'KBio2_004695', 'KBio2_007263', 'KBio3_002656', 'N04BC02', 'NINDS_000442', 'YEHCICAEULNIGD-MZMPZRCHSA-N', 'HMS2089C18', 'BCP18331', 'BDBM50017543', 'BDBM50028421', 'AKOS040744817', 'CCG-205064', 'DB01186', 'SDCCGSBI-0050957.P004', 'IDI1_000442', 'NCGC00017366-02', 'NCGC00017366-03', 'NCGC00017366-05', 'NCGC00017366-06', 'NCGC00017366-10', 'NCGC00017366-13', 'NCGC00142538-01', 'NCGC00142538-02', 'NCGC00142538-03', '(6aR,9R,10aR)-9-(Methylthiomethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline', 'HY-13720', 'SBI-0050957.P003', '[2-(1H-Indol-4-yl)-ethyl]-methyl-amine', 'CS-0007749', 'NS00098765', 'P2200', 'C07425', 'D08339', 'D92194', 'AB00053740-13', 'AB00053740_14', 'AB00053740_15', 'EN300-6482031', 'Q415752', 'SR-01000721840-8', 'BRD-K60770992-001-01-8', 'BRD-K60770992-066-05-2', 'BRD-K60770992-066-15-1', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline', '(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene', '(6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium', '(6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline', '5-Bromo-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium(Pergolide)', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline(pergolide)', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, mesylate (Pergolide)', '9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline; compound with methanesulfonic acid', 'InChI=1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s', 'Pergolide (mesylate)', '66104-23-2', 'pergolide', 'Pergolide (mesylate)', '66104-23-2']	314.18167	3.733260000000002	positive	mcedrug	pluskal_fda_drugs_5005_I9_id
YNDIAUKFXKEXSV-NSCUHMNNSA-N	YNDIAUKFXKEXSV	CNc1ccc(C=Cc2cnc(OCCOCCOCCF)cc2)cc1	CNc1ccc(/C=C/c2cnc(OCCOCCOCCF)cc2)cc1	Flobetapir	['Flobetapir', '938435-69-9', 'Florbetapir', 'AV-45', 'Flobetair', '6867Q6IKOD', 'AV45', '4-((1E)-2-(6-(2-)2-(2-fluoroethoxy)ethoxy)ethoxy)pyridin-3-yl)ethenyl)-N-methylbenzenamine', '4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]pyridin-3-yl]ethenyl]-N-methylaniline', '(E)-4-(2-(6-(2-(2-(2-Fluoroethoxy)ethoxy)ethoxy)pyridin-3-yl)vinyl)-N-methylaniline', 'UNII-6867Q6IKOD', 'SCHEMBL3356976', 'SCHEMBL3356981', 'CHEMBL1908919', 'DTXSID90239781', 'YNDIAUKFXKEXSV-NSCUHMNNSA-N', 'EX-A8268', '19F-AV-45', 'BDBM50492518', 'AKOS040758470', 'MS-25701', 'HY-129650', 'CS-0107176', 'NS00072578', 'G14073', 'A902601', 'Q27264221', '(E)-2-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)-5-(4-methylaminostyryl)-pyridine', '(E)-2-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)-5-(4-methylaminostyryl)pyridine', '4-((1e)-2-(6-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)-3-pyridinyl)ethenyl)-n-methylbenzenamine', '4-[(1E)-2-[6-[2-[2-(2-Fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl-benzenamine', 'Flobetapir', 'Flobetapir', '938435-69-9']	360.184921	2.722760000000001	positive	mcedrug	pluskal_fda_drugs_5005_I9_id
GJPICJJJRGTNOD-UHFFFAOYSA-N	GJPICJJJRGTNOD	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	Bosentan	"['Bosentan', '147536-97-8', 'Tracleer', 'Actelion', 'bosentan anhydrous', 'Ro 47-0203', 'Ro-47-0203', 'Anhydrous bosentan', 'Bosentan [USAN:INN:BAN]', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide', 'p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide', 'Bosentan (INN)', ""4-(tert-butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide"", 'CHEMBL957', 'XUL93R30K2', 'DTXSID7046627', 'CHEBI:51450', '147536-97-8 (free)', ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-"", ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-"", 'NCGC00167440-01', 'BOSENTAN [INN]', ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide"", '4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide', 'DTXCID5026627', 'bosentanum', 'Ro-47-0203/029', '1174918-31-0', ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide"", 'CAS-147536-97-8', 'Ro 47-0203/039', 'SR-05000001532', 'Ro-470203029', 'Ro-47-0203-029', 'UNII-XUL93R30K2', '174227-18-0', 'N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide', ""4-tert-butyl-n-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide"", ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl)benzenesulfornamide"", 'KS-5062', 'starbld0043886', 'BOSENTAN [MI]', 'Ro-47-0203/039', 'BOSENTAN [WHO-DD]', 'SCHEMBL4218', 'GTPL3494', 'GJPICJJJRGTNOD-UHFFFAOYSA-N', 'HMS2090N14', 'HMS3652F15', 'HMS3715N05', 'HMS3750A13', 'BCP05202', 'HY-A0013', 'Tox21_112444', 'AC-148', 'BDBM50061101', 'PDSP1_001731', 'PDSP2_001714', 's4220', 'AKOS015852063', 'Tox21_112444_1', 'AM84442', 'BCP9000445', 'CCG-221182', 'CS-0381', 'DB00559', 'SB17356', 'NCGC00167440-02', 'BB164259', 'B5118', 'FT-0658809', 'NS00008194', 'SW199648-3', 'D07538', 'EN300-120648', 'W18800', 'AB01275536-01', 'A808658', 'L001086', 'Q419769', 'J-008366', 'SR-05000001532-1', 'SR-05000001532-2', 'SR-05000001532-4', 'Z1530532762', ""4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2''-bipyrimidin)-4-yl) benzenesulfornamide"", ""4-(1,1-dimethylethyl)-n-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide"", ""4-(tert-Butyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide"", '4-tert butyl-N-[4-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidin-6-yl]benzenesulphonamide', ""4-tert-Butyl-N-[6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl-4-yl]-benzenesulfonamide"", ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide"", ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2''-bipyrimidin-4-yl]benzenesulfonamide"", '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzenesulfonamide', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide', '4-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide', 'K86', 'Bosentan hydrate', '157212-55-0', 'bosentan monohydrate', ""4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide hydrate"", 'Bosentan (hydrate)', 'Bosentan [USAN]', 'Bosentan (USAN)', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrate', 'Bosentan hydrate (JAN)', 'Q326023R30', 'Ro 47-0203/029', ""4-tert-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide hydrate"", ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-, hydrate (1:1)"", 'BOSENTAN HYDRATE [JAN]', ""4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide hydrate"", '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide hydrate', 'p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide monohydrate', 'UNII-Q326023R30', 'Tracleer (TN)', ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-, hydrate (1:1); Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-, monohydrate (9CI); Bosentan hydrate; Bosentan monohydrate"", ""4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamid"", 'BOSENTAN [VANDF]', 'BOSENTAN [USP-RS]', 'MLS004774049', 'SCHEMBL617167', 'Tracleer, Bosentan monohydrate', 'BOSENTAN [ORANGE BOOK]', 'CHEBI:31300', 'HY-A0013A', 'BOSENTAN MONOHYDRATE [MI]', 'DTXSID80873178', 'SXTRWVVIEPWAKM-UHFFFAOYSA-N', 'HMS3651P16', 'AMY20448', 'BCP07069', 'CS-M0881', 'Bosentan hydrate, >=98% (HPLC)', 'MFCD09751188', 's3051', 'BOSENTAN MONOHYDRATE [WHO-DD]', 'AKOS015897290', 'AC-4265', 'BOSENTAN MONOHYDRATE [EMA EPAR]', 'CCG-270091', 'CS-1265', 'KS-1231', 'SB17357', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide hydrate', 'SMR003500718', 'SW199648-2', 'D01227', 'J-513868', 'Q27114267', '4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2`-bipyrimidin]-4-yl)benzenesulfonamide hydrate', '4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)- 2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate', ""Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-, monohydrate"", ""BENZENESULFONAMIDE, 4-(1,1-DIMETHYLETHYL)-N-(6-(2-HYDROXYETHOXY)-5-(2-METHOXYPHENOXY)(2,2'BIPYRIMIDIN)-4-YL)-, MONOHYDRATE"", 'Bosentan', 'Bosentan (hydrate)', '157212-55-0']"	551.183855	1.4309099999999997	both	mcedrug	pluskal_fda_drugs_5005_I9_id
GYQYAJJFPNQOOW-UHFFFAOYSA-N	GYQYAJJFPNQOOW	CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1	CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1	Gilteritinib	['Gilteritinib', '1254053-43-4', 'ASP2215', 'ASP-2215', 'Xospata', 'gilteritinibum', 'ASP 2215', 'UNII-66D92MGC8M', '66D92MGC8M', 'Gilteritinib(ASP2215)', '6-Ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)-amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide', '6-Ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide', 'Gilteritinib HCl', 'CHEBI:145372', 'MFCD28144685', '2-Pyrazinecarboxamide, 6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-', '2-Pyrazinecarboxamide, 6-ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-', '6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide', 'Gilteritinib [USAN:INN]', 'Gilteritinib (ASP2215)', '6-ethyl-3-(3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-((oxan-4-yl)amino)pyrazine-2-carboxamide', '6-ethyl-3-(3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide', 'C6F', 'GILTERITINIB [MI]', 'Gilteritinib (USAN/INN)', 'GILTERITINIB [INN]', 'GILTERITINIB [USAN]', 'Gilteritinib (ASP-2215)', 'GILTERITINIB [WHO-DD]', 'SCHEMBL282229', 'GTPL8708', 'CHEMBL3301622', 'L01XE54', 'BDBM144315', 'DTXSID701027949', 'BCP28756', 'EX-A2775', 'NSC787846', 'NSC787854', 'NSC788454', 'NSC800106', 's7754', 'AKOS030234455', 'CCG-270016', 'CS-3885', 'DB12141', 'NSC-787846', 'NSC-787854', 'NSC-788454', 'NSC-800106', 'SB16988', 'NCGC00481652-01', 'NCGC00481652-02', 'AC-29030', 'AS-35199', 'BG166434', 'HY-12432', 'SY099594', 'NS00073358', 'D10709', 'A901674', 'US8969336, 547', 'US8969336, 577', 'Q27077802', '6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-2-pyrazinecarboxamide', '6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-Ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidyl]phenyl]amino]-5-[(tetrahydropyran-4-yl)amino]pyrazine-2-carboxamide', 'Gilteritinib', 'Gilteritinib', '1254053-43-4']	552.353637	0.6029300000000047	both	mcedrug	pluskal_fda_drugs_5005_I10_id
WKEDVNSFRWHDNR-UHFFFAOYSA-N	WKEDVNSFRWHDNR	O=C(Nc1ccccc1)c1ccccc1O	O=C(Nc1ccccc1)c1ccccc1O	SALICYLANILIDE	['SALICYLANILIDE', '87-17-2', '2-Hydroxy-N-phenylbenzamide', 'N-Phenylsalicylamide', 'Salinidol', 'Salinide', 'Benzamide, 2-hydroxy-N-phenyl-', '2-Hydroxybenzanilide', 'Salicylanilid', 'Salifebrin', 'Ansadol', 'Salicylic acid anilide', 'Salnide', 'Aseptolan', 'Hyanilid', 'Shirlan', 'o-Hydroxybenzanilide', 'Shirlan Extra', 'Sherstat SLN', 'Shirlan AG', '2-N-Phenylcarboxamidophenol', 'Anilid kyseliny salicylove', 'MFCD00002212', 'NSC 14881', '2-Hydroxy-N-phenyl-benzamide', 'WR 10019', 'LHP8NEY345', 'ASK', 'DTXSID7021784', 'CHEBI:239133', 'NSC-14881', 'Shirlan (VAN)', 'Caswell No. 730', 'Salicylanilide [NF]', 'Anilid kyseliny salicylove [Czech]', 'EINECS 201-727-8', 'UNII-LHP8NEY345', 'EPA Pesticide Chemical Code 077407', 'BRN 1108135', 'AI3-08114', 'Salicylanilide, 98%', 'SpecPlus_000935', 'WLN: QR BVMR', 'Spectrum5_000937', 'CBMicro_016731', '2-Phenylaminocarbonylphenol', 'SALICYLANILIDE [MI]', 'Cambridge id 5305868', 'Oprea1_853375', '4-12-00-00906 (Beilstein Handbook Reference)', 'MLS000105638', 'CHEMBL82970', 'DivK1c_007031', 'SCHEMBL152221', 'DTXCID501784', 'SALICYLANILIDE [WHO-DD]', 'SCHEMBL14051034', 'KBio1_001975', '2-Hydroxy-N-phenylbenzamide (1)', 'BDBM234300', 'HMS2091A21', 'HMS2401B23', 'HMS3652N07', 'Pharmakon1600-00300618', 'CCG-5616', 'HY-B1408', 'NSC14881', 'Tox21_301301', 'NSC755836', 's4187', 'AKOS000119673', 'CS-7965', 'NSC-755836', 'WR10019', 'CAS-87-17-2', 'NCGC00076924-01', 'NCGC00076924-03', 'NCGC00257535-01', 'BS-18197', 'SMR000102616', 'SY048264', 'BIM-0016643.P001', 'SBI-0016643.P004', 'NS00008110', 'S0007', 'SW219188-1', 'EN300-18540', 'C18915', 'D78245', 'AB00053159_10', 'AB00053159_11', 'A923036', 'Q3469751', 'W-104040', 'BRD-K83036479-001-04-3', 'Z68084595', 'InChI=1/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16', 'SLI', 'SALICYLANILIDE', 'Salicylanilide', '87-17-2']	213.078979	1.7467700000000002	both	mcedrug	pluskal_fda_drugs_5005_I10_id
FPVKHBSQESCIEP-JQCXWYLXSA-N	FPVKHBSQESCIEP	OCC1OC(n2cnc3c2NC=NCC3O)CC1O	OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O	pentostatin	"['pentostatin', 'Deoxycoformycin', '53910-25-1', 'Nipent', ""2'-Deoxycoformycin"", 'Covidarabine', 'PD-ADI', 'Pentostatina', 'Pentostatine', 'Pentostatinum', ""2'-DCF"", 'CO-Vidarabine', 'CI-825', 'YK-176', 'Vidarbine', ""(R)-2'-Deoxycoformycin"", 'NSC-218321', '(R)-Deoxycoformycin', 'PD 81565', 'PD-81565', ""8R-2'-Deoxycoformycin"", 'Co-V', 'Vira A deaminase inhibitor', 'DTXSID2023436', 'UNII-395575MZO7', 'HSDB 6547', ""2'-Dexoycoformycin"", '395575MZO7', 'Pentostatine [INN-French]', 'Pentostatinum [INN-Latin]', 'Pentostatina [INN-Spanish]', 'BRN 1223097', 'DTXCID403436', 'Deaminase inhibitor (PD)', 'Deaminase, inhibitor for adenosine arabinoside', '(8R)-3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(8R)-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol', 'dCF', 'NCGC00182045-01', 'NSC 218321', 'Pentostatine (INN-French)', 'Pentostatinum (INN-Latin)', 'Pentostatina (INN-Spanish)', 'PENTOSTATIN (MART.)', 'PENTOSTATIN [MART.]', '(R)-3-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(R)-3-(2-Deoxy-.beta.-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo(4,5-d)(1,3)diazepin-8-ol', '(R)-3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo(4,5-d)(1,3)diazepin-8-ol', 'CL 67310465', ""2' Deoxycoformycin"", 'Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydro-, (R)-', 'CI-825;Deoxycoformycin', 'Pentostatn', 'Pentostatin (JAN/USAN/INN)', '(R)-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', 'Pentostatin [USAN:INN:BAN:JAN]', 'Pentostatin (PTN)', 'CI 825', 'PENTOSTATIN [MI]', ""2'dCF"", 'PENTOSTATIN [INN]', 'PENTOSTATIN [JAN]', 'CL-67310465', 'PENTOSTATIN [HSDB]', 'PENTOSTATIN [USAN]', 'PENTOSTATIN [VANDF]', 'SCHEMBL2817', 'CHEMBL1580', 'PENTOSTATIN [WHO-DD]', 'BIDD:GT0136', 'GTPL4805', 'BDBM22925', 'CHEBI:27834', 'Pentostatin, >=95% (HPLC)', 'L01XX08', 'PENTOSTATIN [ORANGE BOOK]', 'FPVKHBSQESCIEP-JQCXWYLXSA-N', 'BDBM223291', '(R)-3-((2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', 'AMY10324', 'HY-A0006', 'Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydro-, (R)-', 'Tox21_113417', 'MFCD00078802', 's9521', 'AKOS024456918', 'AKOS032949742', 'CS-0374', 'DB00552', 'NCGC00388420-02', 'Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (R)-', 'Imidazo(4,5-d)(1,3)diazepin-8-ol, 3-(2-deoxy-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (8R)-', 'Imidazo[4,5-d][1,3]diazepin-8-ol, 3-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-, (8R)-', 'CAS-53910-25-1', 'NS00005086', 'C02267', 'D00155', 'EN300-222177', 'A829822', 'Q425470', 'SR-01000883935', 'J-523899', 'SR-01000883935-1', 'Adenosine Deaminase Inhibitor, DCF - CAS 53910-25-1', 'Z2204459563', '(R)-3-(2-Deoxy-beta-D-erythro-pento-furanosyl)-3,6,7,8-tetrahydroimidazo', '(8R)-3-(2-Deoxy-?-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol', '(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-8-ol', '(R)-3-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', '(R,Z)-3-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol', 'pentostatin', 'Pentostatin', '53910-25-1']"	268.117155	-1.4243199999999998	negative	mcedrug	pluskal_fda_drugs_5005_I10_id
OIGNJSKKLXVSLS-VWUMJDOOSA-N	OIGNJSKKLXVSLS	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	prednisolone	['prednisolone', '50-24-8', 'Metacortandralone', 'Hydroretrocortine', 'Delta-Cortef', 'Deltacortril', 'Predonine', 'Deltahydrocortisone', 'Codelcortone', 'Cortalone', 'Meticortelone', 'Prenolone', 'Hydroretrocortin', 'Meti-Derm', 'Deltacortenol', 'Hydrodeltalone', 'Hydrodeltisone', 'Precortancyl', 'Predniliderm', 'Cotogesic', 'Decaprednil', 'Delcortol', 'Deltisilone', 'Dicortol', 'Donisolone', 'Dydeltrone', 'Erbacort', 'Erbasona', 'Estilsona', 'Fernisolone', 'Hydeltra', 'Hydeltrone', 'Lentosone', 'Paracortol', 'Paracotol', 'PRDL', 'Precortilon', 'Precortisyl', 'Prednelan', 'Prednicen', 'Predonin', 'Rolisone', 'Scherisolon', 'Sterolone', 'Cordrol', 'Prednis', 'Prelone', 'Steran', 'Sterane', 'Ulacort', 'Delta-stab', 'Fernisolone P', 'Hostacortin H', 'Ultracorten H', 'Ultracortene-H', 'Predne-Dome', 'Decortin H', 'CO-Hydeltra', 'Eazolin D', 'Di-adreson F', 'Delta F', 'Derpo PD', 'Solone', '1-Dehydrohydrocortisone', 'Fernisolone-P', 'delta(1)-Hydrocortisone', 'delta(1)-Dehydrocortisol', 'Delta-Ef-Cortelan', 'Predniretard', 'Dexa-Cortidelt hostacortin H', 'Panafcortelone', 'Prednisolona', 'Prednisolonum', 'Cotolone', '1,2-Dehydrohydrocortisone', 'delta(1)-Cortisol', 'Deltasolone', 'Supercortisol', 'Klismacort', 'Prednisolonum [INN-Latin]', 'Prednisolona [INN-Spanish]', 'Bubbli-Pred', 'delta(sup 1)-Cortisol', 'Delta(1)-dehydrohydrocortisone', '1,4-Pregnadiene-11beta,17alpha,21-triol-3,20-dione', 'Ultracortene-hydrogen', 'delta(sup 1)-Hydrocortisone', 'delta(sup 1)-Dehydrocortisol', 'CCRIS 980', '(11beta)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione', '1,4-Pregnadiene-3,20-dione-11beta,17alpha,21-triol', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione', 'K 1557', 'HSDB 3385', 'UNII-9PHQ9Y1OLM', '3,20-Dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene', '9PHQ9Y1OLM', 'delta(sup 1)-Dehydrohydrocortisone', 'NSC 9120', 'NSC-9120', 'NSC-9900', 'EINECS 200-021-7', 'delta-hydrocortisone', 'delta-dehydrocortisol', 'DELTA.1-Cortisol', 'APREDNISLON', 'BRN 1354103', 'EQUISOLON', 'VETSOLONE', 'CHEBI:8378', 'DTXSID9021184', '.DELTA.1-Cortisol', 'Prednisolone (Standard)', 'delta-dehydrohydrocortisone', 'MFCD00003649', '(+)-PREDNISOLONE', '.DELTA.1-Hydrocortisone', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one', '.DELTA.1-Dehydrocortisol', 'CHEMBL131', 'PREDNISOLONE ANHYDROUS', 'DTXCID301184', '.DELTA.1-Dehydrohydrocortisone', '11beta,17alpha,21-Trihydroxypregna-1,4-diene-3,20-dione', '.delta.-Cortef', '1-Dehydrocortisol', 'Neo-Delta-Cortef', 'NSC9120', 'EC 200-021-7', '.delta.-Stab', '4-08-00-03467 (Beilstein Handbook Reference)', 'component of Ataraxoid', 'PREDNISOLONE (EMA EPAR: VETERINARY)', 'Prednisolonum (INN-Latin)', 'component of K-Predne-Dome', 'Prednisolona (INN-Spanish)', 'PREDNISOLONE (MART.)', 'PREDNISOLONE [MART.]', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'CHLOROPTIC-P S.O.P. COMPONENT PREDNISOLONE', 'PREDNISOLONE (USP-RS)', 'PREDNISOLONE [USP-RS]', 'PREDNISOLONE COMPONENT OF CHLOROPTIC-P S.O.P.', 'PREDNISOLONE (EP MONOGRAPH)', 'PREDNISOLONE [EP MONOGRAPH]', 'PREDNISOLONE (USP MONOGRAPH)', 'PREDNISOLONE [USP MONOGRAPH]', 'SMR000718761', 'Prednisolone [INN:BAN:JAN]', 'PREDNICARBATE IMPURITY A (EP IMPURITY)', 'PREDNICARBATE IMPURITY A [EP IMPURITY]', 'HYDROCORTISONE IMPURITY A (EP IMPURITY)', 'HYDROCORTISONE IMPURITY A [EP IMPURITY]', 'METHYLPREDNISOLONE IMPURITY K (EP IMPURITY)', 'METHYLPREDNISOLONE IMPURITY K [EP IMPURITY]', 'MLS002638110', 'Pregna-1,20-dione, 11.beta.,17,21-trihydroxy-', 'Predisolone Sodium Phosphate', 'prednisolon', 'Adnisolone', 'Deltidrosol', 'Kuhlprednon', 'Lenisolone', 'Longiprednil', 'Predeltilone', 'Prednicortelone', 'Capsoid', 'Dhasolone', 'Fisopred', 'Frisolona', 'Gupisone', 'Opredsone', 'Preflam', 'Prenilone', 'Pregna-1,20-dione, 11,17,21-trihydroxy-, (11.beta.)-', 'PrednisTab', 'Delta-Phoricol', 'Lepi-Cortinolo', 'Dontisolon D', 'Predni-Coelin', 'Dacortin H', 'Delta-Diona', 'Pred-Clysma', 'Predni-Helvacort', 'Prednisolone oral', 'Meti Derm', 'Delta-F', 'CAS-50-24-8', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11beta)-', 'Linola-H-Fett N', 'NCGC00094764-01', 'Prednisolone Powder', 'Linola-H N', 'TUA', 'Prestwick_404', 'delta1-Hydrocortisone', 'Delta-Cortef (TN)', '11-beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione', 'T-Pred (Salt/Mix)', '1,4-Pregnadien-11-beta,17-alpha,21-triol-3,20-dione', '1,4-Pregnadiene-11-beta,17-alpha,21-triol-3,20-dione', '1,4-Pregnadiene-3,20-dione-11-beta,17-alpha,21-triol', 'Delta(1)Hydrocortisone', 'Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-', 'Prednisolone, >=99%', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11b)-', 'Prestwick0_000274', 'Prestwick1_000274', 'Prestwick2_000274', 'Prestwick3_000274', 'PREDNISOLONE [EP]', 'PREDNISOLONE [MI]', 'PREDNISOLONE [INN]', 'PREDNISOLONE [JAN]', 'PREDNISOLONE [HSDB]', 'SCHEMBL3233', 'K-Predne-Dome (Salt/Mix)', 'PREDNISOLONE [VANDF]', 'PREDNISONE IMPURITY B', '.DELTA.(sup 1)-Cortisol', 'BSPBio_000148', 'Delta1-dehydro-hydrocortisone', 'MLS001304083', 'MLS002154250', 'MLS002207037', 'MLS002548883', 'PREDNISOLONE [WHO-DD]', 'PREDNISOLONE [WHO-IP]', 'SPBio_002367', 'BPBio1_000164', 'GTPL2866', 'Prednisolone anhydrous Micronized', '.DELTA.(sup 1)-Hydrocortisone', 'BDBM19190', 'Prednisolone (JP17/USP/INN)', 'NSC9900', 'PREDNISOLONE [GREEN BOOK]', '.DELTA.(sup 1)-Dehydrocortisol', 'HMS1568H10', 'HMS2090J05', 'HMS2095H10', 'HMS2230P10', 'HMS3259E09', 'HMS3712H10', 'PREDNISOLONE [ORANGE BOOK]', 'PREDNISONE IMPURITY B [EP]', 'BCP09053', 'Tox21_111327', 'Tox21_201673', 'Tox21_302987', 'HY-17463R', 'LMST02030179', 'PREDNISOLONUM [WHO-IP LATIN]', 'Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11.beta.)-', 's1737', '.DELTA.(sup 1)-Dehydrohydrocortisone', 'AKOS015894935', 'Tox21_111327_1', 'AC-1773', 'CCG-220274', 'DB00860', 'NC00473', 'Prednisolone (1.0 mg/mL in Methanol)', 'NCGC00179649-01', 'NCGC00179649-02', 'NCGC00179649-03', 'NCGC00179649-04', 'NCGC00179649-06', 'NCGC00256577-01', 'NCGC00259222-01', 'AS-13665', 'HY-17463', 'CS-0695025', 'NS00000394', 'P0637', 'EN300-53017', 'C07369', 'D00472', 'D91990', 'Prednisolone, VETRANAL(TM), analytical standard', 'A929791', 'SR-01000837502', 'Q-201616', 'SR-01000837502-2', 'BRD-K98039984-001-03-0', 'BRD-K98039984-001-06-3', 'PREDNISOLONE ACETATE IMPURITY B [EP IMPURITY]', 'Q11426176', '11beta,17,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'Prednisolone, British Pharmacopoeia (BP) Assay Standard', 'Z778141968', '11-.beta.,17,21-Trihydroxypregna-1,4-diene-3,20-dione', '11beta,17alpha,21-Trihydroxy-1,4-pregnadiene-3,20-dione', '1,4-Pregnadien-11-.beta.,17-.alpha.,21-triol-3,20-dione', '1,4-Pregnadiene-11-.beta.,17-.alpha.,21-triol-3,20-dione', '1,4-Pregnadiene-3,20-dione-11-.beta.,17-.alpha.,21-triol', 'Prednisolone, European Pharmacopoeia (EP) Reference Standard', 'Pregna-1,4-diene-3,20-dione, 11.beta.,17,21-trihydroxy-', '11,17,21-Trihydroxypregna-1,4-diene-3,20-dione, (11.beta.)-', '11-.beta.,17-.alpha.,21-Trihydroxy-1,4-pregnadiene-3,20-dione', '11-.beta.,17-.alpha.,21-Trihydroxypregna-1,4-diene-3,20-dione', '11.BETA.,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE.', '11.beta.,17.alpha.,21-Trihydroxypregna-1,4-diene-3,20-dione', 'Prednisolone, United States Pharmacopeia (USP) Reference Standard', 'Prednisolone for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Prednisolone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Prednisolone, Pharmaceutical Secondary Standard; Certified Reference Material', 'PREGNA-1,4-DIENE-3,20-DIONE, 11,17,21-TRIHYDROXY-, (11.BETA)-', '(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-3,6-dien-5-one', '(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid;Prednisolone', '8056-11-9', 'prednisolone', 'Prednisolone', '50-24-8']	360.193674	1.5576	both	mcedrug	pluskal_fda_drugs_5005_I10_id
IIXWYSCJSQVBQM-LLVKDONJSA-N	IIXWYSCJSQVBQM	CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2	C[C@H]1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2	Lorlatinib	['Lorlatinib', '1454846-35-5', 'PF-06463922', 'Loratinib', 'Lorbrena', 'Lorviqua', 'lorlatinibum', 'PF06463922', 'PF 06463922', 'UNII-OSP71S83EU', 'OSP71S83EU', 'PFE-PKIS 10', 'PF06463922(Lorlatinib)', 'CHEMBL3286830', 'CHEBI:143117', '(10R)-7-amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-2H-4,8-methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile', '2H-4,8-Methenopyrazolo(4,3-H)(2,5,11)benzoxadiazacyclotetradecine-3-carbonitrile, 7-amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-, (10R)-', '7-Amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecine-3-carbonitrile', '(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile', '(R)-26-Amino-55-fluoro-11,4,7-trimethyl-6-oxo-11H-3-oxa-7-aza-2(3,5)-pyridina-1(4,3)-pyrazola-5(1,2)-benzenacyclooctaphane-15-carbonitrile', '(10r)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2h-8,4-(Metheno)pyrazolo(4,3-H)(2,5,11)benzoxadiazacyclotetradecine-3-Carbonitrile', '(10r)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecine-3-Carbonitrile', '2H-4,8-Methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, 7-amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-, (10R)-', 'Lorlatinib (PF-06463922)', 'PF-6463922', '4cli', '4clj', 'Lorbrena (TN)', '(10R)-7-Amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-4,8-methenopyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecine-3-carbonitrile', '(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-4,8-methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile', 'LORLATINIB [MI]', 'LORLATINIB [INN]', 'LORLATINIB [JAN]', 'Lorlatinib [USAN:INN]', 'LORLATINIB [USAN]', 'LORLATINIB [WHO-DD]', 'Lorlatinib (JAN/USAN/INN)', 'GTPL7476', 'LORLATINIB [ORANGE BOOK]', 'SCHEMBL15261807', 'AMY3295', 'EX-A828', 'DTXSID201027944', 'BCP10287', 'BDBM50018830', 'MFCD28144520', 'NSC780108', 'NSC800990', 's7536', 'AKOS027250753', 'CCG-268718', 'CS-3983', 'DB12130', 'NSC-780108', 'NSC-800990', 'NCGC00386417-02', 'NCGC00386417-13', 'NCGC00386417-15', 'AC-30881', 'HY-12215', 'NS00073142', 'D11012', 'A857523', 'J-690185', 'Q27285820', '(10R)-7-AMINO-12-FLUORO-2,10,16-TRIMETHYL-15-OXO-10,15,16,17-TETRAHYDRO-2H-4,8- METHENOPYRAZOLO(4,3-H)(2,5,11)BENZOXADIAZACYCLOTETRADECINE-3-CARBONITRILE', 'Lorlatinib', 'Lorlatinib', '1454846-35-5']	406.155352	1.3587999999999996	positive	mcedrug	pluskal_fda_drugs_5005_I10_id
ACCMWZWAEFYUGZ-UHFFFAOYSA-N	ACCMWZWAEFYUGZ	CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21	CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21	Bilastine	['Bilastine', '202189-78-4', 'Bilaxten', 'Ilaxten', 'Bilastine [INN]', '2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid', '2-(4-(2-(4-(1-(2-ethoxyethyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)-2-methylpropanoic acid', 'DTXSID5057678', 'PA1123N395', 'Benzeneacetic acid, 4-[2-[4-[1-(2-ethoxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl]-alpha,alpha-dimethyl-', 'Bilastinum', 'Bilatex', 'UNII-PA1123N395', '2-[4-[2-[4-[1-(2-Ethoxyethyl)-1H-benzo[d]imidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic Acid', 'Bilanoa (TN)', 'F-96221-BM1', 'Bilastine (JAN/INN)', 'BILASTINE [JAN]', 'BILASTINE [MI]', 'BILASTINE [WHO-DD]', 'SCHEMBL991810', 'CHEMBL1742423', 'DTXCID6031467', 'GTPL11579', 'ACCMWZWAEFYUGZ-UHFFFAOYSA-N', 'CHEBI:135954', 'HMS3887O17', 'AMY16470', 'BCP02576', 'EX-A2962', 'Tox21_113905', 'MFCD09837814', 's3721', 'AKOS030241723', 'BCP9000412', 'CCG-269384', 'DB11591', 'F-96221-BM', 'SB17508', 'NCGC00262907-01', 'AC-29231', 'BS-15792', 'HY-14447', 'B5392', 'CAS-202189-78-4', 'FT-0700542', 'NS00040658', 'D09570', 'A856214', 'EN300-19634515', 'Q2902977', 'p-(2-(4-(1-(2-Ethoxyethyl)-2-benzimidazolyl)piperidino)ethyl)-alpha-methylhydratropic acid', '2-[4-(2-{4-[1-(2-ethoxy-ethyl)-1H-benzoimidazol-2-yl]-piperidin-1-yl}-ethyl)-phenyl]-2-methyl-propionic acid', '2-[4-(2-{4-[1-(2-ethoxy-ethyl)-1H-benzoimidazol-2-yl]-piperidin-1-yl}ethyl)-phenyl]-2-methyl-propionic acid', '2-[4-(2-{4-[1-(2-ethoxyethyl)-1H-1,3-benzodiazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid', '2-[4-[2-[4-[1-(2-ethoxyethyl)benzoimidazol-2-yl]-1-piperidyl]ethyl]phenyl]-2-methyl-propanoic acid', '4-[2-[4-[1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl]-alpha,alpha-dimethylbenzeneacetic acid; Bilastine', 'BENZENEACETICACID,4-(2-(4-(1-(2-ETHOXYETHYL)-1H-BENZIMIDAZOL-2-YL)-1-PIPERIDINYL)ETHYL-ALPHA,ALPHA-DIMETHYL-', 'P-(2-(4-(1-(2-ETHOXYETHYL)-2-BENZIMIDAZOLYL)PIPERIDINO)ETHYL)-.ALPHA.-METHYLHYDRATROPIC ACID', 'Bilastine', 'Bilastine', '202189-78-4']	463.283492	4.264550000000003	both	mcedrug	pluskal_fda_drugs_5005_I10_id
XPOQHMRABVBWPR-ZDUSSCGKSA-N	XPOQHMRABVBWPR	O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)O1	O=C1Nc2c(cc(Cl)cc2)[C@@](C#CC2CC2)(C(F)(F)F)O1	efavirenz	['efavirenz', '154598-52-4', 'Sustiva', 'Stocrin', 'DMP-266', 'DMP 266', '(-)-Efavirenz', 'EFV', '(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one', '(S)-Efavirenz', 'L-743726', '(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one', 'Viraday', 'Efavirenz teva', '(4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one', '(Rac)-Efavirenz', 'L-743,726', '(S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one', 'NSC-742403', '(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE', '(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one', 'JE6H2O27P8', 'DTXSID9046029', 'CHEBI:119486', 'MFCD05662344', 'NSC742403', '(S)-6-CHLORO-4-(CYCLOPROPYLETHYNYL)-4-(TRIFLUOROMETHYL)-1H-BENZO[D][1,3]OXAZIN-2(4H)-ONE', '(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one', '(S)-6-Chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one', '2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-', '6-chloro-4-(2-cyclopropyl-1-ethynyl)-4-trifluoromethyl-(4S)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one', '(Rac)-DMP 266; (Rac)-EFV; (Rac)-L-743726', 'DTXCID7026029', 'Eravirenz', 'SMR000466351', 'Strocin (TM)', 'Sustiva (TM)', 'Sustiva (TN)', 'CAS-154598-52-4', 'L 743726', 'HSDB 7163', 'SR-01000759360', 'L-741211', 'Efavirenz [USP:INN:BAN]', 'UNII-JE6H2O27P8', 'Efavirenzum', 'Met-SDF-1.beta. & Efavirenz', '1ikv', '1ikw', 'Efavirenz- Bio-X', 'NCGC00159337-02', 'Efavirenz, (S)', 'Efavirenz & PLGA', 'Efavirenz & IFNL1', 'Efavirenz & IFNL2', 'Efavirenz & IFNL3', 'Efavirenz & IL-29', 'EFAVIRENZ [INN]', 'EFAVIRENZ [JAN]', 'DMP-266; Efavirenz', 'Efavirenz & IL-28A', 'Efavirenz & IL-28B', 'EFAVIRENZ [MI]', 'EFAVIRENZ [HSDB]', 'EFAVIRENZ [USAN]', 'EFV & Interleukin 29', 'EFAVIRENZ [VANDF]', 'EFV & Interleukin 28A', 'EFV & Interleukin 28B', 'EFV & PLGA', 'EFAVIRENZ [MART.]', 'EFAVIRENZ [USP-RS]', 'EFAVIRENZ [WHO-DD]', 'EFAVIRENZ [WHO-IP]', 'EFV & IFNL1', 'EFV & IFNL2', 'EFV & IFNL3', 'Efavirenz (JAN/USP/INN)', 'EFV & Interferon lambda-1', 'EFV & Interferon lambda-2', 'EFV & Interferon lambda-3', 'Efavirenz & Interleukin 29', 'SCHEMBL37762', 'EFAVIRENZ [EMA EPAR]', '(S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one', 'Efavirenz & Interleukin 28A', 'Efavirenz & Interleukin 28B', 'MLS000759465', 'MLS001424087', 'BIDD:GT0383', 'AMY229', 'BDBM2483', 'CHEMBL223228', 'DMP266', 'EFV & IL-28A', 'EFV & IL-28B', 'EFAVIRENZ [ORANGE BOOK]', 'Efavirenz, >=98% (HPLC)', 'Efavirenz & Interferon lambda-1', 'Efavirenz & Interferon lambda-2', 'Efavirenz & Interferon lambda-3', 'EFV & IL-29', 'GTPL11287', 'TELURA COMPONENT EFAVIRENZ', 'EFAVIRENZ [USP MONOGRAPH]', 'ATRIPLA COMPONENT EFAVIRENZ', 'BCPP000245', 'HMS2051J08', 'HMS2090N16', 'HMS3393J08', 'HMS3713M14', 'Met-Stromal Cell-derived Factor-1.beta. (Human) & Efavirenz', 'EFAVIRENZUM [WHO-IP LATIN]', '2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-', 'BCP27719', 'Tox21_111582', 'DL-535', 's4685', 'EFAVIRENZ COMPONENT OF ATRIPLA', 'AKOS015894951', 'Tox21_111582_1', 'AB21723', 'BCP9000636', 'CCG-101011', 'DB00625', 'KS-5380', 'NC00261', 'NSC 742403', '(s)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one', 'Efavirenz 100 microg/mL in Acetonitrile', 'NCGC00159337-04', 'NCGC00159337-12', 'NCGC00271713-05', 'NCGC00271713-08', 'AC-25006', 'BC164402', 'HY-10572', 'E0997', 'NS00000604', 'C08088', 'D00896', 'EN300-219935', 'F17329', 'AB00639956-06', 'AB00639956-08', 'A809555', 'Q422645', 'J-520431', 'SR-01000759360-4', 'SR-01000759360-5', 'Z2177953192', 'Efavirenz, United States Pharmacopeia (USP) Reference Standard', '(4S)-6-chloranyl-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one', '2H-3, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-', '(S)-6-Chloro-4-(cyclopropyl-ethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazine-2-one', '(S)-6-chloro-4-(Cyclopropylethynyl)-1,4-dihydro-(S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one', '(S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-ben zoxazin-2-one', '(S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one', 'efavirenz', 'Efavirenz', '154598-52-4']	315.027391	3.637780000000001	negative	mcedrug	pluskal_fda_drugs_5005_I10_id
GYQYAJJFPNQOOW-UHFFFAOYSA-N	GYQYAJJFPNQOOW	CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1	CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1	Gilteritinib	['Gilteritinib', '1254053-43-4', 'ASP2215', 'ASP-2215', 'Xospata', 'gilteritinibum', 'ASP 2215', 'UNII-66D92MGC8M', '66D92MGC8M', 'Gilteritinib(ASP2215)', '6-Ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)-amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide', '6-Ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide', 'Gilteritinib HCl', 'CHEBI:145372', 'MFCD28144685', '2-Pyrazinecarboxamide, 6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-', '2-Pyrazinecarboxamide, 6-ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-', '6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide', 'Gilteritinib [USAN:INN]', 'Gilteritinib (ASP2215)', '6-ethyl-3-(3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-((oxan-4-yl)amino)pyrazine-2-carboxamide', '6-ethyl-3-(3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide', 'C6F', 'GILTERITINIB [MI]', 'Gilteritinib (USAN/INN)', 'GILTERITINIB [INN]', 'GILTERITINIB [USAN]', 'Gilteritinib (ASP-2215)', 'GILTERITINIB [WHO-DD]', 'SCHEMBL282229', 'GTPL8708', 'CHEMBL3301622', 'L01XE54', 'BDBM144315', 'DTXSID701027949', 'BCP28756', 'EX-A2775', 'NSC787846', 'NSC787854', 'NSC788454', 'NSC800106', 's7754', 'AKOS030234455', 'CCG-270016', 'CS-3885', 'DB12141', 'NSC-787846', 'NSC-787854', 'NSC-788454', 'NSC-800106', 'SB16988', 'NCGC00481652-01', 'NCGC00481652-02', 'AC-29030', 'AS-35199', 'BG166434', 'HY-12432', 'SY099594', 'NS00073358', 'D10709', 'A901674', 'US8969336, 547', 'US8969336, 577', 'Q27077802', '6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-2-pyrazinecarboxamide', '6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide', '6-Ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidyl]phenyl]amino]-5-[(tetrahydropyran-4-yl)amino]pyrazine-2-carboxamide', 'Gilteritinib hemifumarate', 'Gilteritinib fumarate', 'ASP-2215 hemifumarate', '1254053-84-3', 'UNII-5RZZ0Z1GJT', '5RZZ0Z1GJT', 'Gilteritinib fumarate [USAN]', 'ASP2215 hemifumarate', '2-Pyrazinecarboxamide, 6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-, (2E)-2-butenedioate (2:1)', '1254053-84-3 (hemifumarate)', '2-Pyrazinecarboxamide, 6-ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-, (2E)-2-butenedioate (2:1)', '6-ethyl-3-((3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)pyrazine-2-carboxamide hemifumarate', '(E)-but-2-enedioic acid;6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide', 'Xospata (TN)', 'CHEMBL3301603', 'SCHEMBL21819929', 'DTXSID001027950', 'Gilteritinib fumarate (JAN/USAN)', 'GILTERITINIB FUMARATE [JAN]', 'GILTERITINIB FUMARATE [WHO-DD]', 'GILTERITINIB FUMARATE [ORANGE BOOK]', 'D10800', 'G14450', 'Q27262795', '6-Ethyl-3-(3-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)-5-((oxan-4-yl)amino)pyrazine-2-carboxamide hemifumarate', 'Gilteritinib', 'Gilteritinib hemifumarate', '1254053-84-3']	552.353637	0.6029300000000047	positive	mcedrug	pluskal_fda_drugs_5005_I11_id
MFFMDFFZMYYVKS-SECBINFHSA-N	MFFMDFFZMYYVKS	NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	Sitagliptin	['Sitagliptin', '486460-32-6', 'Xelevia', 'MK-0431', '(R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'LEZ763', 'Tesavel', 'sitagliptina', 'sitagliptine', 'sitagliptinum', 'Zituvio', 'UNII-QFP0P1DV7Z', 'QFP0P1DV7Z', '(3R)-3-AMINO-1-[3-(TRIFLUOROMETHYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'CHEBI:40237', 'HSDB 7516', 'LEZ 763', 'LEZ-763', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'DTXSID70197572', 'EC 690-730-1', 'Sitagliptin (Metformin,MK-0431)', '7-((3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl)-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo(4,3-a)', '790712-60-6', '(2R)-4-OXO-4-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO(1,2,4)TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', '1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydor-3-(trifluoromethyl)-', 'Sitagliptin [INN]', 'MK0431', 'Sitagliptin (Prop.INN)', 'SR-05000001748', 'C16H15F6N5O', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE', '(3R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin (13)', '(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin; MK0431', 'SITAGLIPTIN [MI]', 'SITAGLIPTIN [HSDB]', 'SITAGLIPTIN [USAN]', 'SITAGLIPTIN [VANDF]', 'CHEMBL1422', 'SCHEMBL17783', '(3R)-3-Amino-1-', 'BSPBio_002262', 'SITAGLIPTIN [WHO-DD]', 'MLS006011959', 'SITAGLIPTIN [EMA EPAR]', 'Sitagliptin [USAN:INN:BAN]', 'GTPL6286', '(2R)-4-oxo-4-', 'BDBM11162', 'AMY6930', 'DTXCID30120063', '1x70', 'HMS2093F20', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', '4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine', 'EX-A2816', 'WHO 8692', 'MFCD09838015', 'NSC813215', 'ZITUVIMET COMPONENT SITAGLIPTIN', 'AKOS015888724', 'CCG-268731', 'DB01261', 'NSC-813215', 'NCGC00178734-03', 'NCGC00178734-06', 'NCGC00178734-13', '7-[(3r)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine', 'AS-19118', 'HY-13749', 'SMR002546724', 'SBI-0206871.P001', 'Sitagliptin 100 microg/mL in Acetonitrile', 'NS00000425', 'S5079', 'A25516', 'D08516', 'EN300-119510', 'AB01563393_01', 'AR-270/43507782', 'Q419832', 'Q-101366', 'Q-201711', 'SR-05000001748-1', 'BRD-K19416115-001-01-2', 'BRD-K19416115-001-03-8', 'Z1521553713', '(1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorobenzyl)propylamine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a] pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-a', '(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride', '(R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-.GAMMA.-OXO-3-(TRIFLUOROMETHYL)-.ALPHA.-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (.ALPHA.R)-', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-gamma-OXO-3-(TRIFLUOROMETHYL)-alpha-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (alphaR)-', '1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-', '3-oxo-1-(2,4,5-trifluorobenzyl)-3-(3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)propylamine', 'Sitagliptin phosphate', '654671-78-0', 'Sitagliptin (phosphate)', 'sitagliptin phosphate anhydrous', 'UNII-494P4635I6', 'Sitagliptin monophosphate', 'MK 431', 'CHEMBL393336', '(2R)-4-Oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine phosphate salt', '494P4635I6', 'DTXSID10215789', '(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid', '(R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE PHOSPHATE', '1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (3R)-, phosphate (1:1)', '4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine phosphate', 'SITAGLIPTIN PHOSPHATE ANHYDROUS COMPONENT OF JANUMET', 'UNII-TS63EW8X6F', '(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)-1-butanone; phosphoric acid', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE, 7-((3R)-3-AMINO-1-OXO-4-(2,4,5-TRIFLUOROPHENYL)BUTYL)-5,6,7,8-TETRAHYDRO-3-(TRIFLUOROMETHYL)-, PHOSPHATE (1:1)', '7-((3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL)-3-(TRIFLUOROMETHYL)-5,6,7,8-TETRAHYDRO-1,2,4-TRIAZOLO(4,3-A)PYRAZINEMONOPHOSPHATE', 'Sitagliptin monophosphate anhydrous', 'MK 0431', 'Phosphate, Sitagliptin', 'SITAGLIPTIN PHOSPHATE (MART.)', 'SITAGLIPTIN PHOSPHATE (USP-RS)', 'SITAGLIPTIN PHOSPHATE (USP MONOGRAPH)', 'JANUMET COMPONENT SITAGLIPTIN PHOSPHATE', 'STELUJAN COMPONENT SITAGLIPTIN PHOSPHATE', 'SITAGLIPTIN PHOSPHATE COMPONENT OF JANUMET', 'SITAGLIPTIN PHOSPHATE COMPONENT OF STELUJAN', 'Anhydrous, Sitagliptin Phosphate', 'Phosphate Anhydrous, Sitagliptin', 'Monohydrate, Sitagliptin Phosphate', 'Phosphate Monohydrate, Sitagliptin', 'SITAGLIPTIN PHOSPHATE MONOHYDRATE (EP MONOGRAPH)', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine phosphate salt', 'MK0431 phosphate', 'Monohydrate, Sitagliptin Monophosphate', 'Monophosphate Monohydrate, Sitagliptin', 'MK-0431 phosphate', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE, 7-((3R)-3-AMINO-1-OXO-4-(2,4,5-TRIFLUOROPHENYL)BUTYL)-5,6,7,8-TETRAHYDRO-3-(TRIFLUOROMETHYL), PHOSPHATE (1:1) MONOHYDRATE', '7-((3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL)-3-(TRIFLUOROMETHYL)-5,6,7,8-TETRAHYDRO-1,2,4-TRIAZOLO(4,3-A)PYRAZINE MONOPHOSPHATE MONOHYDRATE', 'SCHEMBL877069', 'DTXCID90138280', 'EX-A8379', 'HY-13749A', 'MFCD09952339', 'AKOS015896098', 'SITAGLIPTIN PHOSPHATE [WHO-DD]', 'KS-1214', 'SITAGLIPTIN MONOPHOSPHATE ANHYDROUS [MI]', 'A835125', 'SR-05000001748-2', 'Q27259224', '(3R)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone phosphate', '(3R)-3-azanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-[2,4,5-tris(fluoranyl)phenyl]butan-1-one; phosphoric acid', '1269630-53-6', 'Sitagliptin', 'Sitagliptin (phosphate)', '654671-78-0']	407.118079	1.85237	both	mcedrug	pluskal_fda_drugs_5005_I11_id
QDYLMAYUEZBUFO-UHFFFAOYSA-N	QDYLMAYUEZBUFO	CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	Cetalkonium	['Cetalkonium', '10328-34-4', 'Cetalkonium ion', 'Cetalkonium cation', 'benzyl-hexadecyl-dimethylazanium', 'Cetyldimethylbenzylammonium', 'Benzylcetyldimethylammonium', 'benzyldimethylhexadecylammonium', 'benzylhexadecyldimethylammonium', 'Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-', 'FHG725432Z', 'UNII-FHG725432Z', 'Benzyldimethylhexadecyl ammonium', 'CBnBr', 'benzyl-hexadecyl-dimethyl-ammonium', 'Benzyldimethylhexadecylammonium cation', 'SCHEMBL233796', 'CHEMBL1624075', 'DTXSID3047007', 'BENZALKONIUM CHLORIDE C16', 'Benzyl hexadecyl dimethyl ammonium', 'CHEBI:135523', 'DB11583', 'N-Benzyl-N,N-dimethylhexadecan-1-aminium', 'NS00004120', 'A901252', 'SR-01000944408', 'SR-01000944408-1', 'Q27277991', 'BENZENEMETHANAMINIUM, N-HEXADECYL, N,N-DIMETHYL-', '51895-89-7', 'Cetalkonium (chloride)', '122-18-9', 'Cetalkonium', 'Cetalkonium (chloride)', '122-18-9']	360.362477	7.689590000000009	positive	mcedrug	pluskal_fda_drugs_5005_I11_id
MLDQJTXFUGDVEO-UHFFFAOYSA-N	MLDQJTXFUGDVEO	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Sorafenib	"['Sorafenib', '284461-73-0', 'Nexavar', 'BAY 43-9006', 'sorafenibum', '4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENOXY)-N-METHYLPICOLINAMIDE', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', 'Sorafenib free base', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide', '100012-18-8', 'UNII-9ZOQ3TZI87', '9ZOQ3TZI87', 'BAY-43-9006', ""N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea"", '4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide', 'DTXSID7041128', 'CHEBI:50924', 'HSDB 8173', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide', '284461-73-0 (free base)', 'MFCD06411450', 'BAY43-9006', 'CHEMBL1336', '4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE', 'EC 608-209-4', 'BAY-439006', 'Sorafenib [INN]', '2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-', '4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide', 'Sorafenib (Nexavar)', 'SORAFENIB (MART.)', 'SORAFENIB [MART.]', '4-(4-{3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide', 'Donafenib (Sorafenib D3)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-', 'NSC-724772', 'NCGC00167488-01', 'Sorafenib [USAN:INN:BAN]', 'SR-00000000529', '1uwh', '3gcs', '3heg', '4asd', 'Hit compound, 8', 'Sorafenib, 4', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)phenoxy)-N-methylpyridine-2-carboxamide', '4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENOXY)-N(SUP 2)-METHYLPYRIDINE-2-CARBOXAMIDE', ""4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide; BAY 43-9006; N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[4-[2-(N-methylcarbamoyl)-4-pyridyloxy]phenyl]urea; Nevaxar; Sorafenib"", ""Manganese(4+), chloro[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl-kappaN21,kappaN22,kappaN23,kappaN24)tetrakis[1-methylpyridiniumato]](2-)]-, chloride (1:4), (SP-5-12)-"", 'BAY 439006', 'Kinome_766', 'SORAFENIB BASE', 'SORAFENIB [MI]', 'Sorafenib (USAN/INN)', 'SORAFENIB [USAN]', 'Nexavar (TN) (Bayer)', 'sorafenib tosilate hydrate', 'SORAFENIB [VANDF]', 'SCHEMBL8218', 'SORAFENIB [WHO-DD]', 'SORAFENIB [EMA EPAR]', 'BAY 43-9006; Sorafenib', 'cid_216239', 'GTPL5711', 'DTXCID5021128', 'BDBM16673', 'L01XE05', 'BCPP000064', 'HMS2043A18', 'HMS3244A15', 'HMS3244A16', 'HMS3244B15', 'HMS3656N20', 'K00597a', 'BCP01767', 'BCP34023', 'EX-A2894', 'BAY439006', 'NSC747971', 'NSC800934', 's7397', 'AKOS005560229', 'AC-1674', 'CCG-269400', 'CS-1590', 'DB00398', 'NSC-747971', 'NSC-800934', 'PB14443', 'SB19942', 'SF-0529', 'BAY-43-0006', 'Sorafenib free base (BAY-43-9006)', 'NCGC00167488-02', 'NCGC00167488-03', 'NCGC00167488-04', 'NCGC00167488-05', 'NCGC00167488-07', 'NCGC00167488-14', '4(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide', 'BS164413', 'HY-10201', ""N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcar bamoyl)-4-pyridyloxy)phenyl)urea"", 'SY009239', 'PA-216239', 'AM20090614', 'NS00005946', 'SW202562-4', 'BA4 43 9006', 'D08524', 'EN300-120647', 'AB00933189-05', 'AB00933189-06', 'AB00933189_08', 'A819449', 'Q421136', 'Q-201728', 'SR-00000000529-1', 'BRD-K23984367-001-01-8', 'Z89277543', 'BAY 439006; BAY439006; BAY-439006', 'Sorafenib (D3); CM-4307; CM 4307; CM4307;Bay 43-9006 (D3)', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl) ureido) phenoxy)-N-methylpicolinamide', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl) ureido)phenoxy)-N-methylpicolinamide', ""N-(3-trifluoromethyl-4-chlorophenyl)-N'-(4-(2-methylcarbamoyl pyridin-4-yl)oxyphenyl)urea"", '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N(sup 2)- methylpyridine-2-carboxamide', '4-(4-(3-(4-chloro-3-trifluoromethylphenyl)ureido)phenoxy)pyridine-2- carboxyllic acid methyamide-4-methylbenzenesulfonate', '4-(4-{3-[4-chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)- N-methylpyridine-2-carboxamide', '4-(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N2-methylpyridine-2-carboxamide', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-picolinamide;tosylic acid', '4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)-amino]phenoxy}-N-methylpyridine-2-carboxamide', '4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-N-methyl-pyridine-2-carboxamide', ""Manganese(4+), chloro[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl-N21,N22,N23,N24)tetrakis[1-methylpyridiniumato]](2-)]-, chloride (1:4), (SP-5-12)-"", ""N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4- pyridyloxy)phenyl)urea"", ""N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl) urea"", 'Sorafenib', 'Sorafenib', '284461-73-0']"	464.086303	3.754240000000001	both	mcedrug	pluskal_fda_drugs_5005_I11_id
ZULJGOSFKWFVRX-UHFFFAOYSA-N	ZULJGOSFKWFVRX	CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C	CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C	pramiracetam	['pramiracetam', '68497-62-1', 'Pramiracetam [INN]', 'N-(2-(diisopropylamino)ethyl)-2-(2-oxopyrrolidin-1-yl)acetamide', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide', '1-Pyrrolidineacetamide, N-(2-(bis(1-methylethyl)amino)ethyl)-2-oxo-', '4449F8I3LE', 'Pramiracetam (INN)', 'N-[2-[bis(1-methylethyl)amino]ethyl]-2-oxo-1-pyrrolidineacetamide', '1-Pyrrolidineacetamide, N-[2-[bis(1-methylethyl)amino]ethyl]-2-oxo-', 'Pramiracetamum', 'Pramiracetamum [INN-Latin]', 'UNII-4449F8I3LE', 'N-(2-(bis(1-methylethyl)amino)ethyl)-2-oxo-1-pyrrolidineacetamide', 'Pramiracetam/CI-879', 'PRAMIRACETAM [MI]', 'CI-879 FREE BASE', 'MLS006010035', 'PRAMIRACETAM [WHO-DD]', 'SCHEMBL195465', 'Benzoic acid, o-(p-toluyl)-', 'CHEMBL159776', 'DTXSID60218604', 'CHEBI:135110', 'ZULJGOSFKWFVRX-UHFFFAOYSA-N', 'HMS3656M20', 'HMS3884N10', 'BCP27900', 's2594', 'AKOS005066359', 'AC-8798', 'CCG-267142', 'CS-1573', 'DB13247', 'HS-0092', 'NCGC00346668-01', 'NCGC00346668-04', 'HY-17455', 'SMR004701212', 'FT-0630777', 'NS00010537', 'P2061', 'SW219170-1', 'C76170', 'D08405', 'AB01566859_01', 'EN300-6492985', 'A836161', 'Q415746', 'Q-201610', 'Z221101674', 'N-(2-(DIISOPROPYLAMINO)ETHYL)-2-OXO-1-PYRROLIDINEACETAMIDE', 'Amacetam, N-[2-(Diisopropylamino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxo-1-pyrrolidinyl)acetamide', 'N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide', 'N-[2-[Bis(1-methylethyl)amino]ethyl]-2-oxo-1-pyrrolidineacetamide, Vinpotropil', 'N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxidanylidenepyrrolidin-1-yl)ethanamide', 'pramiracetam', 'Pramiracetam', '68497-62-1']	269.210327	0.8438000000000003	positive	mcedrug	pluskal_fda_drugs_5005_I11_id
WSPOMRSOLSGNFJ-AUWJEWJLSA-N	WSPOMRSOLSGNFJ	CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2	CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2	chlorprothixene	['chlorprothixene', '113-59-7', 'Taractan', 'Chlorprothixen', 'Truxal', 'Clorprotixeno', 'Iaractan', 'Rentovet', 'Traquilan', 'Trictal', 'Vetacalm', 'Paxyl', 'Truxil', 'Chlorprothixenum', 'Chlorprotixen', 'Chlothixen', 'Chlorprotixene', 'Clorprotisene', 'Truxaletten', '(Z)-chlorprothixene', 'Tactaran', 'Tardan', 'N-714', 'Tarasan', 'Ro 4-0403', 'MK 184', 'N 714C', 'Ro-4-0403', 'cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene', '(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene', 'UNII-9S7OD60EWP', 'N 714', '9S7OD60EWP', 'Chlorprotixine', 'NSC-18720', 'Clorprotixeno [INN-Spanish]', 'Chlorprothixenum [INN-Latin]', 'Chloroprothixene', 'CHEBI:50931', 'HSDB 2808', '(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', '(Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'cis-Chlorprothixene', 'EINECS 204-032-8', 'alpha-Chlorprothixene', 'NSC 18720', 'Ro-40403', 'CHEMBL908', 'N-714RO 4-0403', 'DTXSID4022810', '(Z)-2-Chloro-N,N-dimethylthioxanthene-delta(sup 9,gamma)-propylamine', '{3-[(9Z)-2-CHLORO-9H-THIOXANTHEN-9-YLIDENE]PROPYL}DIMETHYLAMINE', 'NSC18720', 'Chlorprothixene [USAN:USP:INN:BAN:JAN]', 'Clorprotixeno (INN-Spanish)', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (Z)-', 'Chlorprothixenum (INN-Latin)', 'CHLORPROTHIXENE (MART.)', 'CHLORPROTHIXENE [MART.]', 'Clorprotisene [DCIT]', 'Cloxan', 'Thioxanthene-delta9,gamma-propylamine, 2-chloro-N,N-dimethyl-, (Z)-', 'Thioxanthene-delta(sup 9),gamma-propylamine, 2-chloro-N,N-dimethyl-, (Z)-', '.alpha.-Chlorprothixene', 'Taractan (TN)', 'Chlorprothixene (USAN:USP:INN:BAN:JAN)', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'CHEBI:3651', 'DTXCID102810', 'clorprotixene', '[3-(2-CHLORO-9H-THIOXANTHEN-9-YLIDENE)PROPYL]DIMETHYLAMINE', '3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine', '3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'Chlorprothixene (JAN/USAN/INN)', 'Chlorprothixene,(S)', 'NSC56379', 'Prestwick2_000348', 'CHLORPROTHIXENE [MI]', 'SCHEMBL94235', 'SCHEMBL94236', 'CHLORPROTHIXENE [INN]', 'CHLORPROTHIXENE [JAN]', '(Z)-3-(2-Chlorothioxanthen-9-ylidene)-NN-dimethylpropylamine', 'MLS000768404', 'CHLORPROTHIXENE [HSDB]', 'CHLORPROTHIXENE [USAN]', 'CHLORPROTHIXENE [VANDF]', '2-Chloro-9-[3-(dimethylamino)propylidene]thioxanthene', 'CHLORPROTHIXENE [WHO-DD]', 'GTPL11976', '2-Chloro-N, .gamma.-propylamine', 'WSPOMRSOLSGNFJ-AUWJEWJLSA-N', '2-Chloro-9-[.omega.-(dimethylamino)propylidene]thioxanthene', 'HMS2788N19', 'HMS3884C10', '{3-[2-Chloro-thioxanthen-(9Z)-ylidene]-propyl}-dimethyl-amine', '1-Propanamine,N-dimethyl-, (Z)-', 'HY-B0274', 'BDBM50240514', 'CCG-36988', 'CHLORPROTHIXENE [ORANGE BOOK]', 'MFCD00869180', 'PDSP1_001124', 'PDSP2_001108', 's1771', '(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (3Z)-', 'AKOS005065593', 'DB01239', 'KS-5102', 'NCGC00166133-01', 'SMR000431796', '(Z)-2-Chloro-N,(sup.gamma.)-propylamine', 'C3505', 'NS00010434', 'Chlorprothixene 100 microg/mL in Acetonitrile', 'C07953', 'D00790', 'EN300-119498', 'WLN: T C666 BS IYJ FG IU3N1 & 1', 'EN300-1273049', 'J-002997', 'BRD-K36207157-001-09-6', 'BRD-K81091703-003-01-0', 'Q63395672', 'Thioxanthene-.delta.(sup 9), 2-chloro-N,N-dimethyl-', '(Z)-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene', 'Thioxanthene-.DELTA.9, 2-chloro-N,N-dimethyl-, (Z)-', 'Z2315576239', '(alpha-2-chloro-9-omega-dimethylamino-propylamine)thioxanthene', '2-CHLORO-9-(3-(DIMETHYLAMINO)PROPYLIDENE)-THIOXANTHENE', '2-CHLORO-9-(OMEGA-DI-METHYLAMINOPROPYLIDENE)THIOXANTHENE', '(.alpha.-2-Chloro-9-.omega.-dimethylamino-propylamine)thioxanthene', '2-CHLORO-N,N-DIMETHYL-3-THIOXANTHEN-9-YLIDENEPROPYLAMINE', 'ALPHA-2-CHLORO-10-(3-DIMETHYLAMINOPROPYLIDENE)-THIAXANTHENE', 'TRANS-2-CHLORO-9-(3-DIMETHYLAMINOPROPYLIDENE)THIAXANTHENE', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine', '2-CHLORO-N,N-DIMETHYLTHIOXANTHENE-DELTA(SUP 9), GAMMA-PROPYLAMINE', '(Z)-2-CHLORO-N,N-DIMETHYLTHIOXANTHENE-.DELTA.(SUP 9,.GAMMA.)-PROPYLAMINE', 'THIOXANTHENE-DELTA(9,GAMMA)-PROPYLAMINE, 2-CHLORO-N,N-DIMETHYL-, (Z)-', 'THIOXANTHENE-DELTA(SUP 9), GAMMA-PROPYLAMINE, 2-CHLORO-N,N-DIMETHYL-', 'chlorprothixene', 'Chlorprothixene', '113-59-7']	315.084848	4.862560000000004	positive	mcedrug	pluskal_fda_drugs_5005_I11_id
SSMSBSWKLKKXGG-UHFFFAOYSA-N	SSMSBSWKLKKXGG	CC(C)NCC(O)c1ccccc1Cl	CC(C)NCC(O)c1ccccc1Cl	CLORPRENALINE	['CLORPRENALINE', '3811-25-4', 'Clorprenalina', '1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol', 'Clorprenaline-D7', '3W4327W76O', '1-(2-CHLOROPHENYL)-2-[(PROPAN-2-YL)AMINO]ETHAN-1-OL', 'Benzenemethanol, 2-chloro-.alpha.-[[(1-methylethyl)amino]methyl]-', 'Clorprenalinum', 'Isoprophenamin', 'NCGC00167538-01', 'Clorprenaline [INN:BAN]', 'Clorprenalinum [INN-Latin]', 'Clorprenalina [INN-Spanish]', '1-(2-Chlorophenyl)-2-isopropylaminoethanol', 'UNII-3W4327W76O', 'Clorprenaline,(S)', 'EINECS 223-291-8', '1-(2-Chlorophenyl)-2-(isopropylamino)ethanol', '1-(2-Chlorphenyl)-2-isopropylaminoethanol', '1-(o-Chlorophenyl)-2-isopropylaminoethanol', 'IRGANOX565', 'CLORPRENALINE [MI]', 'CLORPRENALINE [INN]', 'Isoprophenamineisoprofenamine', 'L 20025', 'SCHEMBL250611', 'CLORPRENALINE [WHO-DD]', '1-(2-CHLOROPHENYL)-2-PROPAN-2-YLAMINO-ETHANOL', 'CHEMBL1902627', 'DTXSID3048316', 'CHEBI:146226', 'SSMSBSWKLKKXGG-UHFFFAOYSA-N', 'AMY11139', '1ST1313D7', 'AKOS010125624', 'AB07467', 'HY-134577', 'Clorprenaline 100 microg/mL in Acetonitrile', 'CS-0145577', 'FT-0635025', 'NS00009158', 'C90468', '1-(2-Chlorophenyl)-2-(isopropylamino)ethanol #', 'AB01565769_02', 'EN300-6472709', 'Clorprenaline, VETRANAL(TM), analytical standard', 'BRD-A29281099-001-01-0', 'o-Chloro-alpha-((isopropylamino)methyl)benzyl alcohol', 'Q27258116', 'o-Chloro-.alpha.-[(isopropylamino)methyl]benzyl alcohol', 'Z666296432', 'ORTHO-CHLORO-.ALPHA.((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL', 'BENZENEMETHANOL, 2-CHLORO-.ALPHA.-(((1-METHYLETHYL)AMINO)METHYL)', 'InChI=1/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H', 'clorprenaline hydrochloride', '6933-90-0', '1-(2-Chlorophenyl)-2-(isopropylamino)ethanol hydrochloride', 'Clorprenaline HCl', 'USAF EL-50', 'Clorprenaline hydrochloride anhydrous', 'NSC 334693', 'N-Isopropyl-2-hydroxy-2-(o-chlorophenyl)ethylamine hydrochloride', 'H34A8V28IT', 'DTXSID5046699', '1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride', '1-(2-chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol hydrochloride', 'NSC-334693', '1-(2-CHLOROPHENYL)-2-(ISOPROPYLAMINO)ETHANOL HCL', 'Isoprophenamine', 'DTXCID3026699', 'Isoprophenamine (VAN)', 'Isoprophenamine hydrochloride', 'CAS-6933-90-0', 'EINECS 230-058-4', 'UNII-H34A8V28IT', '(+-)-1-o-Chlorophenyl-2-isopropylaminoethanol hydrochloride', 'clorprenaline-hydrochloride', 'Benzenemethanol, 2-chloro-alpha-(((1-methylethyl)amino)methyl)-, hydrochloride', 'MLS004774039', 'SCHEMBL406791', 'CHEMBL2106149', 'Clorprenaline hydrochloride 100 microg/mL in Acetonitrile', 'WLN: GR BYQ1MY1&1 &GH', 'BCP10537', 'HY-B1347', 'Tox21_112535', '2-Chloro-alpha-((isopropylamino)methyl)benzyl alcohol hydrochloride', 'MFCD00210837', 'NSC334693', 's4135', 'AKOS015963274', 'Benzyl alcohol, o-chloro-alpha-((isopropylamino)methyl)-, hydrochloride', 'Tox21_112535_1', 'CCG-266960', 'CS-8016', 'DS-1895', 'CLORPRENALINE HYDROCHLORIDE [JAN]', 'NCGC00167538-02', 'AC-28135', 'BC164327', 'SMR003500710', 'ANHYDROUS CLORPRENALINE HYDROCHLORIDE', 'NS00080596', 'SW219362-1', 'A866858', 'ANHYDROUS CLORPRENALINE HYDROCHLORIDE [MART.]', 'W-104637', 'Q27279584', '1-(2-Chlorophenyl)-2-(isopropylamino)-ethanol hydrochloride', '1-(2-chlorophenyl)-2-(isopropylamino)ethan-1-ol hydrochloride', 'O-CHLORO-.ALPHA.((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL HYDROCHLORIDE', 'BENZENEMETHANOL, 2-CHLORO-.ALPHA.-(((1-METHYLETHYL)AMINO)METHYL)-, HYDROCHLORIDE', 'CLORPRENALINE', 'Clorprenaline hydrochloride', '6933-90-0']	213.092042	2.3166900000000004	positive	mcedrug	pluskal_fda_drugs_5005_I11_id
QUIJNHUBAXPXFS-XLJNKUFUSA-N	QUIJNHUBAXPXFS	COc1c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1	COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1	Bedaquiline	['Bedaquiline', '843663-66-1', 'TMC207', 'TMC-207', 'R207910', 'TMC 207', 'AIDS-222089', 'bedaquilina', 'bedaquilinum', 'CHEBI:72292', 'HSDB 8217', '654653-93-7', 'Bedaquiline [USAN:INN]', 'UNII-78846I289Y', 'R 207910', 'R-207910', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'AIDS 222089', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol', '1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', '78846I289Y', 'DTXSID80903989', '843663-66-1 (free base)', 'MMV689758', '(alphaR,betaS)-rel-Bedaquiline', '(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol', '(alphaS,betaR)-6-bromo-alpha-[2-(dimethylamino)ethyl]-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-3-quinolineethanol', 'BDQ', 'compound 1a (PMID: 17496888)', 'compound 1a [PMID: 17496888]', '(1R,2S) 6-BROMO-ALPHA-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-ALPHA-(1-NAPHTHYL)-BETA-PHENYL-3-QUINOLINEETHANOL', '(1R,2S)-1-(6-Bromo-2-methoxy-3-quinolyl)-4-dimethylamino-2-(1-naphthyl)-1-phenyl-butan-2-ol', '(1R,2S)-1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-methyl-amino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', '3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaS,betaR)-', 'Bedaquiline [USAN]', 'C32H31BrN2O2', '(|AR,|AS)-rel-Bedaquiline', '(1R,2S)-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol', 'BQ1', '(aS,bR)-Bedaquiline', 'BEDAQUILINE [MI]', 'BEDAQUILINE [INN]', 'Bedaquiline (USAN/INN)', '(|AS,|AR)-Bedaquiline', 'BEDAQUILINE [VANDF]', 'BEDAQUILINE [WHO-DD]', 'SCHEMBL295482', 'CHEMBL376488', 'GTPL11171', 'J04AK05', 'DTXCID501331924', 'DTXSID101027810', 'cis-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'EX-A4133', 'BDBM50063995', 's5623', 'AKOS022186476', 'CCG-270030', 'DB08903', 'bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol', 'NCGC00348215-01', 'NCGC00348215-03', 'NCGC00348215-04', '(1R,2S)-1-(6-BROMO-2-METHOXY-QUINOLIN-3-YL)-4-DIMETHYLAMINO-2-(3-FLUOROPHENYL)-1-PHENYL-BUTAN-2-OL', '3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaR,betaS)-rel-', 'AC-28385', 'HY-14881', 'NS00069910', 'D09872', 'SR-05000022473', 'J-500265', 'Q1257318', 'SR-05000022473-1', 'R403323; TMC207; R207910', '(1R)-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2(S)-(1-naphthyl)-1-phenylbutan-2-ol', '(1R,2S)-1-(6-BROMO-2-METHOXYQUINOLIN-3-YL)-4-(DIMETHYLAMINO)-2-(NAPHTHALEN-1-YL)-1- PHENYLBUTAN-2-OL', '1-(1R)-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(2S)-(naphthalen-1-yl)-1-phenyl-butan-2-ol', '1-(6-bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(3-fluorophenyl)-1-phenyl-butan-2-ol', '3-QUINOLINEETHANOL, 6-BROMO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-.ALPHA.-1-NAPHTHALENYL-.BETA.-PHENYL-, (.ALPHA.S,.BETA.R)-', '3-Quinolineethanol, 6-Bromo-Alpha-(2-(Dimethylamino)Ethyl)-2-Methoxy-Alpha-1-Naphthalenyl-Beta-Phenyl-, (Alpha-S,Beta-R)-', 'rel-(1R,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol', 'Bedaquiline', 'Bedaquiline', '843663-66-1']	554.15689	5.647120000000006	positive	mcedrug	pluskal_fda_drugs_5005_I12_id
VACCAVUAMIDAGB-UHFFFAOYSA-N	VACCAVUAMIDAGB	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	sulfamethizole	['sulfamethizole', '144-82-1', 'Sulfamethizol', 'Sulphamethizole', 'Thiosulfil', 'Rufol', 'Proklar', 'Sulfamethylthiadiazole', '4-Amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide', 'Sulfamethizolum', 'Sulfametizol', 'Sulfurine', 'Ayerlucil', 'Methazol', 'Microsul', 'Sulfapyelon', 'Sulfstat', 'Tetracid', 'Thidicur', 'Ultrasul', 'Urocydal', 'Urodiaton', 'Urolucosil', 'Urosulfin', 'Lucosil', 'Renasul', 'Salimol', 'Famet', 'Uroz', 'Sulfa gram', 'Solfametizolo', 'Sulfametizol [INN-Spanish]', 'Sulfamethizolum [INN-Latin]', '4-Amino-N-(5-Methyl-1,3,4-Thiadiazol-2-Yl)Benzene-1-Sulfonamide', 'RP 2145', 'Benzenesulfonamide, 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)-', 'VK 53', 'CCRIS 756', 'sulphamethazole', 'CHEBI:9331', 'sulphamethiozole', 'Sulfamethizole (Proklar)', 'HSDB 4379', '2-(p-Aminobenzenesulfonamido)-5-methylthiadiazole', 'EINECS 205-641-1', '2-Methyl-5-sulfanilamido-1,3,4-thiadiazole', '2-Sulfanilamido-5-methyl-1,3,4-thiadiazole', '5-Methyl-2-sulfanilamido-1,3,4-thiadiazole', 'NSC-757327', 'DTXSID5023615', 'N1-(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanilamide', 'AI3-50149', 'UNII-25W8454H16', 'N(sup 1)-(5-Methyl-1,3,4-thiadiazol-2-yl)-sulfanilamide', 'CHEMBL1191', 'MLS000028603', 'DTXCID803615', 'N(sup 1)-(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanilamide', '25W8454H16', 'Solfametizolo [DCIT]', 'Sulfamethizole [USP:INN:BAN:JAN]', 'N(1)-(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanilamide', 'NSC 757327', 'NCGC00016407-05', 'NCGC00016407-08', 'CAS-144-82-1', 'SMR000058666', 'Sulfanilamide, N(sup 1)-(5-methyl-1,3,4-thiadiazol-2-yl)-', 'Sulfametizol (INN-Spanish)', 'Sulfamethizolum (INN-Latin)', 'Thiosulfil-A-Forte', 'SULFAMETHIZOLE (MART.)', 'SULFAMETHIZOLE [MART.]', 'SULFAMETHIZOLE (USP-RS)', 'SULFAMETHIZOLE [USP-RS]', 'SULFAMETHIZOLE (EP IMPURITY)', 'Sulfamethizole (USP:INN:BAN:JAN)', 'SULFAMETHIZOLE [EP IMPURITY]', 'N (SUP 1)-(5-METHYL-1,3,4-THIADIAZOL-2-YL)SULFANILAMIDE', 'SULFAMETHIZOLE (EP MONOGRAPH)', 'SULFAMETHIZOLE [EP MONOGRAPH]', 'SULFAMETHIZOLE (USP MONOGRAPH)', 'SULFAMETHIZOLE [USP MONOGRAPH]', 'Thiosulfil (TN)', 'SR-01000003158', 'sulfametizolo', 'Prestwick_114', 'Spectrum_000992', 'Opera_ID_1595', 'Prestwick0_000742', 'Prestwick1_000742', 'Prestwick2_000742', 'Prestwick3_000742', 'Spectrum2_001322', 'Spectrum3_000570', 'Spectrum4_000640', 'Spectrum5_001078', 'Epitope ID:122233', 'SULFAMETHIZOLE [MI]', 'SULFAMETHIZOLE [INN]', 'SULFAMETHIZOLE [JAN]', 'SCHEMBL26453', 'BSPBio_000724', 'BSPBio_001960', 'KBioGR_001260', 'KBioSS_001472', 'SULFAMETHIZOLE [HSDB]', 'MLS002303066', 'DivK1c_000141', 'SPECTRUM1500549', 'SULFAMETHIZOLE [VANDF]', 'SPBio_001443', 'SPBio_002663', 'Sulfamethizole-(phenyl-13C6)', 'BPBio1_000798', 'SULFAMETHIZOLE [WHO-DD]', 'GTPL12683', 'HMS500H03', 'KBio1_000141', 'KBio2_001472', 'KBio2_004040', 'KBio2_006608', 'KBio3_001460', 'B05CA04', 'D06BA04', 'J01EB02', 'S01AB01', 'NINDS_000141', 'Sulfamethizole (JP17/USP/INN)', 'HMS1570E06', 'HMS1921A19', 'HMS2092I21', 'HMS2097E06', 'HMS2233L09', 'HMS3371A13', 'HMS3655F05', 'HMS3714E06', 'Pharmakon1600-01500549', 'HY-B0333', 'SULFAMETHIZOLE [ORANGE BOOK]', 'Tox21_110425', 'Tox21_201035', 'BDBM50295558', 'CCG-39260', 'MFCD00053363', 'NSC757327', 's1957', 'AKOS002666345', 'Tox21_110425_1', 'DB00576', 'IDI1_000141', 'SMP1_000284', 'NCGC00016407-01', 'NCGC00016407-02', 'NCGC00016407-03', 'NCGC00016407-04', 'NCGC00016407-06', 'NCGC00016407-07', 'NCGC00016407-09', 'NCGC00016407-11', 'NCGC00016407-13', 'NCGC00024107-03', 'NCGC00024107-04', 'NCGC00024107-05', 'NCGC00258588-01', 'AS-10177', 'SBI-0051523.P003', 'AB00052098', 'NS00000005', 'SW196425-3', 'Sulfamethizol 1000 microg/mL in Acetonitrile', '4-(AMINOMETHYL)-1-N-BOC-PIPERIDINE-HCl', 'C08050', 'D00870', 'D88000', 'EN300-217740', 'AB00052098_15', 'AB00052098_16', 'A921093', 'Sulfamethizole, VETRANAL(TM), analytical standard', 'J-008011', 'Q3976824', 'SR-01000003158-2', 'SR-01000003158-3', 'Sulfamethizole, analytical standard, >=99% (HPLC)', 'BRD-K31682896-001-05-9', 'BRD-K31682896-001-15-8', 'Sulfamethizole, European Pharmacopoeia (EP) Reference Standard', '4-amino-N-(5-methyl[1,3,4]thiadiazol-2-yl)-benzenesulfonamide', 'N(SUP1)-(5-METHYL-1,3,4-THIADIAZOL-2-YL)SULFANILIMIDE', 'Sulfamethizole, United States Pharmacopeia (USP) Reference Standard', 'SULFANILAMIDE, N(1)-(5-METHYL-1,3,4-THIADIAZOL-2-YL)-', '4-AMINO-N-(5-METHYL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONIMIDE', 'sulfamethizole', 'Sulfamethizole', '144-82-1']	270.024518	0.3055799999999994	both	mcedrug	pluskal_fda_drugs_5005_I12_id
KFQYTPMOWPVWEJ-INIZCTEOSA-N	KFQYTPMOWPVWEJ	CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1	CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1	Rotigotine	['Rotigotine', '99755-59-6', 'Neupro', 'Leganto', 'SPM 962', 'Rotigotine CDS Patch', '(S)-6-(propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'SPM-962', 'UNII-87T4T8BO2E', '87T4T8BO2E', 'DTXSID5046772', '(6S)-6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol', 'N 0923', 'CHEMBL1303', '(-)-(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol', '(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', 'DTXCID3026772', 'HSDB 8254', '99755-59-6 (free base)', 'N-0437', '(6s)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol', 'NCGC00168748-01', 'ROTIGOTINE (MART.)', 'ROTIGOTINE [MART.]', '1-naphthalenol, 5,6,7,8-tetrahydro-6-(propyl (2-(2-thienyl)ethyl)amino-(6S)-', 'ROTIGOTINE (USP-RS)', 'ROTIGOTINE [USP-RS]', '(2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol', 'ROTIGOTINE (EP MONOGRAPH)', 'ROTIGOTINE [EP MONOGRAPH]', 'ROTIGOTINE (USP MONOGRAPH)', 'ROTIGOTINE [USP MONOGRAPH]', 'Rotigotine CDS', '(S)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol', '(S)-6-[Propyl-(2-thiophen-2-yl-ethyl)-amino]-5,6,7,8-tetrahydro-naphthalen-1-ol', '1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO-(6S)-', 'Rotigotine [INN]', 'CAS-99755-59-6', 'Neupro (TN)', 'UNII-5QTR54Z0E1', 'rotigotinum', 'Rotigotina', 'Rotigotine [USAN:INN:BAN]', '(S)-5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthol', '6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol', '(6S)-6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', '(6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol', 'SPM-936', 'SPM-937', '(6S)-rotigotine', 'R5F', 'ROTIGOTINE [MI]', 'ROTIGOTINE [JAN]', 'ROTIGOTINE [USAN]', 'ROTIGOTINE [VANDF]', 'ROTIGOTINE [WHO-DD]', 'GTPL941', 'Rotigotine (JAN/USAN/INN)', 'ROTIGOTINE [EMA EPAR]', '(-)-N-0437', 'SCHEMBL1088585', 'ROTIGOTINE [ORANGE BOOK]', 'N04BC09', 'CHEBI:135351', 'KFQYTPMOWPVWEJ-INIZCTEOSA-N', 'HMS3885D17', 'EX-A1164', 'Tox21_112627', 'BDBM50123626', 'MFCD00870193', 's4274', 'AKOS016340728', 'Tox21_112627_1', 'AC-3547', 'CCG-267650', 'CS-0376', 'DB05271', 'SS-4572', 'NCGC00168748-02', 'HY-75502', 'NS00122814', 'R0220', 'SW220014-1', 'D05768', 'F13103', 'A846076', 'EN300-26189697', 'Q411985', 'J-502471', '(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol', '(6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol', 'Rotigotine (Hydrochloride)', '125572-93-2', 'Rotigotine', 'Rotigotine (Hydrochloride)', '125572-93-2']	315.165685	3.639160000000003	positive	mcedrug	pluskal_fda_drugs_5005_I12_id
WDENQIQQYWYTPO-IBGZPJMESA-N	WDENQIQQYWYTPO	CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12	CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12	Acalabrutinib	['Acalabrutinib', '1420477-60-6', 'ACP-196', 'Calquence', 'Acalabrutinib (ACP-196)', 'Acalabrutinib [INN]', 'acalabrutinibum', 'UNII-I42748ELQW', 'I42748ELQW', 'Acalabrutinib(ACP196)', 'CHEBI:167707', '(S)-4-(8-amino-3-(1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide', '4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide', 'Benzamide, 4-(8-amino-3-((2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl)imidazo(1,5-a)pyrazin-1-yl)-N-2-pyridinyl-', '4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-pyridyl)benzamide', '4-{8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide', 'Benzamide, 4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinyl-', 'Example 6 (US20140155385 A1)', 'Example 6 [US20140155385 A1]', 'Acalabrutinib [USAN:INN]', 'Calquence (TN)', '(S)-4-(8-amino-3-(1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo(1,5-a)pyrazin-1-yl)-N-(pyridin-2-yl)benzamide', '4-(8-amino-3-((2S)-1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo(1,5-a)pyrazin-1-yl)-N-(pyridin-2-yl)benzamide', '4-(8-amino-3-((2S)-1-but-2-ynoylpyrrolidin-2-yl)imidazo(1,5-a)pyrazin-1-yl)-N-(2-pyridyl)benzamide', 'ACP-196;Acalabrutinib', 'ACALABRUTINIB [MI]', 'ACALABRUTINIB [JAN]', 'ACALABRUTINIB [USAN]', 'ACALABRUTINIB [WHO-DD]', 'ACP196', 'GTPL8912', 'Acalabrutinib (JAN/USAN/INN)', 'CHEMBL3707348', 'SCHEMBL14637368', 'ACP 196', 'AMY5290', 'EX-A881', 'L01XE51', 'WDENQIQQYWYTPO-IBGZPJMESA-N', 'DTXSID401026209', 'ACALABRUTINIB [ORANGE BOOK]', '(S)-4-(8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide', 'BDBM50175583', 'MFCD29472294', 'NSC791164', 'NSC800976', 's8116', 'AKOS030526094', 'CCG-269407', 'CS-5356', 'DB11703', 'DS-3326', 'NSC-791164', 'NSC-800976', 'NCGC00479074-01', 'HY-17600', 'Bruton Tyrosine Kinase Inhibitor ACP-196', 'NS00073620', 'D10893', 'EN300-7369651', 'A857446', 'J-690166', 'Q23668732', 'Z2238902271', '(S)-4-(8-amino-3-(1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide;Acalabrutinib', '4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinyl-Benzamide', 'Acalabrutinib', 'Acalabrutinib', '1420477-60-6']	465.191323	1.84773	positive	mcedrug	pluskal_fda_drugs_5005_I12_id
KHOITXIGCFIULA-UHFFFAOYSA-N	KHOITXIGCFIULA	CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1	CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1	bisacodyl	"['bisacodyl', '603-50-9', 'Dulcolax', 'Brocalax', 'Fenilaxan', 'Theralax', 'Bicol', 'Sk-bisacodyl', 'Durolax', 'Sanvacual', 'Dulcolan', 'Endokolat', 'Hillcolax', 'Stadalax', 'Eulaxan', 'Godalax', 'Ivilax', 'Laxadin', 'Laxans', 'Laxine', 'Laxorex', 'Neolax', 'Nigalax', 'Pyrilax', 'Telemin', 'Zetrax', 'Laxanin N', ""Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate (ester)"", 'Bisacodylum', 'Bisacodilo', 'LACO', 'Modane', 'Evac-Q-Tabs', 'LA96a', '(Pyridin-2-ylmethylene)bis(4,1-phenylene) diacetate', 'Feen-a-Mint Tablets', 'Correctol Tablets, Caplets', ""4,4'-(2-Pyridylmethylene)diphenol diacetate (ester)"", 'Bis(p-acetoxyphenyl)-2-pyridylmethane', 'Di-(p-acetoxyphenyl)-2-pyridylmethane', 'Di-(4-acetoxyphenyl)-2-pyridylmethane', 'NSC-755914', 'MLS000069729', 'DTXSID1022681', ""2-(4,4'-Diacetoxydiphenylmethyl)pyridine"", ""(4,4'-Diacetoxydiphenyl)(2-pyridyl)methane"", ""4,4'-(2-Pyridylmethylene)diphenol diacetate"", ""Phenol, 4,4'-(2-pyridylmethylene)di-, diacetate (ester)"", '10X0709Y6I', ""4,4'-Diacetoxydiphenylpyridyl-2-methane"", 'SMR000058226', 'MLS002701749', 'DTXCID202681', 'Ulcolax', '4-{[4-(acetyloxy)phenyl](pyridin-2-yl)methyl}phenyl acetate', 'HALFLYTELY COMPONENT BISACODYL', 'MFCD00038039', 'NSC614826', 'BISACODYL COMPONENT OF HALFLYTELY', ""4,4'-Diacetoxydiphenylpyrid-2-ylmethane"", 'NCGC00016522-05', 'NCGC00016522-10', 'Bisacodyl 100 microg/mL in Acetonitrile', 'CAS-603-50-9', 'Deficol', ""Phenol, 4,4'-(2-pyridinylmethylene)bis-, 1,1'-diacetate"", 'BISACODYL (MART.)', 'BISACODYL [MART.]', 'BISACODYL (USP-RS)', 'BISACODYL [USP-RS]', 'BISACODYL (EP MONOGRAPH)', 'BISACODYL [EP MONOGRAPH]', ""4,4'-(pyridin-2-ylmethylene)bis(4,1-phenylene) diacetate"", 'BISACODYL (USP MONOGRAPH)', 'BISACODYL [USP MONOGRAPH]', 'Broxalax', 'HalfLytely', 'Bisacodylum [INN-Latin]', 'Bisacodilo [INN-Spanish]', 'HSDB 3016', '(pyridin-2-ylmethylene)di-4,1-phenylene diacetate', 'SR-01000000233', 'EINECS 210-044-4', 'bisacodil', 'BRN 0323727', 'Bisacodyle', 'Bisacody', 'LaxativeGentle', 'Conlax', 'Horton', 'LaxativeWomen', 'BIisacodyl', 'Womans Laxative', 'Womens Laxative', 'CCRIS 8864', 'Publix Women', '[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate', 'Bisacodyl 5mg', 'C-lax Laxative', 'UNII-10X0709Y6I', 'Dulcolax Laxative', 'Bisacodyl [USP:INN:BAN:JAN]', 'Bisacodyl 5 mg', 'The Magic Bullet', 'Bisacodyl Laxative', 'OneLAX', 'Bisacodyl,(S)', 'Laxative for Women', 'Dulcolax (TN)', 'Prestwick_780', 'Cvs Gentle Laxative', 'Publix WomenLaxative', 'Unit Dose Bisacodyl', 'Bisacodyl Suppository', 'Stratuscare Bisacodyl', 'BISCODYL', 'Carters Little Pills', 'HEB Gentle Laxative', 'P Lax Dr', 'Y Lax Dr', 'BisacodyEnteric Coated', 'Extra Gentle Laxative', 'LaxativeEnteric Coated', 'Rugby Gentle Laxative', 'Leader Gentle Laxative', 'Leader Womens Laxative', 'Meijer Gentle Laxative', 'Womens Gentle Laxative', 'BisacodylEnteric Coated', 'Avedana Gentle Laxative', 'Spectrum_000086', 'PublixStimulant Laxative', 'BISACODYL ENTERIC', 'HalfLytely (Salt/Mix)', 'TopCare Gentle Laxative', 'BET-R-PREP Bisacodyl', 'BISACODYL [INN]', 'BISACODYL [JAN]', 'Opera_ID_884', 'BISACODYL [MI]', 'BISACODYL [HSDB]', 'Gentle Laxative Bisacodyl', 'Gentle Overnight Laxative', 'Prestwick0_000419', 'Prestwick1_000419', 'Prestwick2_000419', 'Prestwick3_000419', 'Simpex Bisacodyl Laxative', 'Spectrum2_000149', 'Spectrum3_000318', 'Spectrum4_000256', 'Spectrum5_000898', 'Walgreens Gentle Laxative', 'BISACODYL [VANDF]', 'up and up gentle laxative', 'BisacodylStimulant Laxative', 'Dulcolax Simulant Laxative', 'HealthMart Gentle Laxative', ""4,4'-(2-pyridylmethylene)bisphenol diacetate"", 'CHEMBL942', 'Dulcolax Stimulant Laxative', 'NCIChal_000004', 'NCIMech_000456', 'BISACODYL [WHO-DD]', 'cid_2391', 'REGID_for_CID_2391', 'SCHEMBL21044', 'BSPBio_000378', 'BSPBio_001916', 'KBioGR_000692', 'KBioSS_000506', 'DivK1c_000347', 'Rite Aid fast relief laxative', 'SPECTRUM1500147', 'Best Choice Bisacodyl Laxative', 'Dollar General Gentle Laxative', 'SPBio_000258', 'SPBio_002317', 'Bisacodyl (JP17/USP/INN)', 'BPBio1_000416', 'CHEBI:3125', 'BISACODYL [ORANGE BOOK]', 'Bisacodyl for system suitability', 'Bisacodyl LaxativeEnteric Coated', 'Carters Little PillsSodium-Free', 'Dulcolax Pink Stimulant Laxative', 'Medique Medi-lax Enteric Coated', 'Premier Value Bisacodyl Laxative', 'BDBM61400', 'Bisacodyl for peak identification', 'Gentle LaxativeStimulant Laxative', 'HMS501B09', 'KBio1_000347', 'KBio2_000506', 'KBio2_003074', 'KBio2_005642', 'KBio3_001416', 'A06AB02', 'A06AG02', 'Discount Drugmart Gentle Laxative', 'Enteric Coated Stimulant Laxative', 'Stimulant Laxative Enteric Coated', 'Foster and Thrive Gentle Laxative', 'NINDS_000347', 'HMS1569C20', 'HMS1920G21', 'HMS2090K15', 'HMS2091O03', 'HMS2096C20', 'HMS2235I11', 'HMS3373L17', 'HMS3652E04', 'HMS3713C20', 'Pharmakon1600-01500147', 'BCP18567', 'HY-B0557', 'The Medicine Shoppe Gentle Laxative', 'Tox21_110472', 'Tox21_200338', 'CCG-35661', 'CCG-36442', 'NSC755914', 's4047', 'WOMENS LAXATIVE ENTERIC COATED', 'AKOS001599884', 'Good Neighbor Pharmacy Gentle Laxative', 'Tox21_110472_1', 'BISAC-10 Bisacodyl Stimulant Laxative', 'DB09020', 'NSC 755914', 'NSC-614826', 'IDI1_000347', 'Bisacodyl, active ingredient of Viraplex', 'DELAYED RELEASE LAXATIVE BISACODYL', 'NCGC00016522-01', 'NCGC00016522-02', 'NCGC00016522-03', 'NCGC00016522-04', 'NCGC00016522-06', 'NCGC00016522-07', 'NCGC00016522-08', 'NCGC00016522-09', 'NCGC00016522-11', 'NCGC00016522-12', 'NCGC00023260-03', 'NCGC00023260-04', 'NCGC00023260-05', 'NCGC00023260-06', 'NCGC00257892-01', 'AC-24284', 'AS-15820', 'NCI60_004954', 'SBI-0051297.P003', 'AB00051928', 'B5066', 'FT-0603486', 'NS00006175', 'SW196918-3', 'D00245', 'D81813', 'AB00051928-17', 'AB00051928_18', 'AB00051928_19', 'Bisacodyl, analytical standard, for drug analysis', 'EN300-7405275', 'A832704', ""Phenol, 4,4'-(2-pyridylmethylene)di-, diacetate"", 'Q417874', ""4,4'-(Pyridin-2-ylmethylene)bis(phenyl  acetate)"", 'Q-200726', 'Q-200727', 'SR-01000000233-2', 'SR-01000000233-3', 'BRD-K39987650-001-05-0', 'BRD-K39987650-001-15-9', ""Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate"", ""Phenol,4'-(2-pyridinylmethylene)bis-, diacetate (ester)"", ""phenol,4,4'-(2-pyridinylmethylene)bis-,1,1'-diacetate"", 'Bisacodyl, European Pharmacopoeia (EP) Reference Standard', '4-[[4-(Acetyloxy)phenyl](2-pyridinyl)methyl]phenyl acetate #', 'Bisacodyl, United States Pharmacopeia (USP) Reference Standard', '[4-[(4-acetoxyphenyl)-(2-pyridyl)methyl]phenyl] acetate;Bisacodyl', 'Bisacodyl for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Bisacodyl for system suitability, European Pharmacopoeia (EP) Reference Standard', 'bisacodyl', 'Bisacodyl', '603-50-9']"	361.131408	3.0234500000000013	positive	mcedrug	pluskal_fda_drugs_5005_I12_id
QPFYXYFORQJZEC-UHFFFAOYSA-N	QPFYXYFORQJZEC	Nc1nc(N)c(N=Nc2ccccc2)cc1	Nc1nc(N)c(N=Nc2ccccc2)cc1	phenazopyridine	"['phenazopyridine', '94-78-0', 'Gastracid', '3-(Phenylazo)-2,6-pyridinediamine', 'Pyrazofen', 'Pyridiate', '2,6-Pyridinediamine, 3-(phenylazo)-', 'Fenazopiridina', 'Gastrotest', '2,6-Diamino-3-phenylazopyridine', '2,6-Diamino-3-(phenylazo)pyridine', 'Pyridacil', 'Phenazopyridinum', '3-phenyldiazenylpyridine-2,6-diamine', 'Uridinal', 'NSC 145895', 'Baridium', 'Urogesic', 'NSC-145895', '3-(phenyldiazenyl)pyridine-2,6-diamine', 'Pyridine, 2,6-diamino-3-(phenylazo)-', '3-[(E)-phenyldiazenyl]pyridine-2,6-diamine hydrochloride', 'K2J09EMJ52', 'Geridium', 'Viridium', 'CHEBI:71416', 'Gastracid;Gastrotest;NSC 145895', 'Pirid (Salt/Mix)', 'Sedural (Salt/Mix)', 'Urodine (Salt/Mix)', 'Diridone (Salt/Mix)', 'Nefrecil (Salt/Mix)', 'Suladyne (Salt/Mix)', 'Uridinal (Salt/Mix)', 'Di-Azo (Salt/Mix)', 'Mallofeen (Salt/Mix)', 'Phenazopyridine (INN)', 'Pyridacil (Salt/Mix)', 'Eridium', 'Mallophene (Salt/Mix)', 'Pyrazodine (Salt/Mix)', 'Phenazodine (Salt/Mix)', 'NC 150 (Salt/Mix)', 'W 1655 (Salt/Mix)', 'PHENAZOPYRIDINE [INN]', '3-Phenylazo-2,6-pyridinediamine', 'Phenazopyridine [INN:BAN]', 'Fenazopiridina [INN-Spanish]', 'Phenazopyridinum [INN-Latin]', '3-[Phenyldiazenyl]-2,6-pyridinediamine #', 'NSC227115', 'HSDB 3153', 'NCGC00018130-04', 'CAS-136-40-3', 'EINECS 202-363-2', 'BRN 0184497', 'UNII-K2J09EMJ52', 'Phenylazo tablet', 'Fenazopiridina (TN)', 'Spectrum_001013', 'starbld0000241', '2, 3-(phenylazo)-', 'Prestwick0_000752', 'Prestwick1_000752', 'Prestwick2_000752', 'Prestwick3_000752', 'Spectrum2_000017', 'Spectrum3_000544', 'Spectrum4_000474', 'Spectrum5_001403', '3-(2-phenyldiazen-1-yl)pyridine-2,6-diamine', 'CHEMBL1242', 'PHENAZOPYRIDINE [MI]', 'BSPBio_000764', 'BSPBio_002187', 'KBioGR_000948', 'KBioSS_001493', '5-22-14-00711 (Beilstein Handbook Reference)', 'DivK1c_000811', 'PHENAZOPYRIDINE [HSDB]', 'SCHEMBL253232', 'SPBio_000053', 'SPBio_002703', 'PHENAZOPYRIDINE [VANDF]', 'BPBio1_000842', 'GTPL7616', 'CHEMBL1355537', 'CHEMBL1625467', 'DTXSID1023445', 'PHENAZOPYRIDINE [WHO-DD]', 'SCHEMBL14340038', 'HY-B0985A', 'KBio1_000811', 'KBio2_001493', 'KBio2_004061', 'KBio2_006629', 'KBio3_001687', 'WLN: T6NJ BZ CNUNR& FZ', 'NINDS_000811', 'QPFYXYFORQJZEC-FOCLMDBBSA-N', 'BDBM430637', 'HMS3604J12', 'Pyridine,6-diamino-3-(phenylazo)-', 'BDBM50420356', 'NSC145895', 'AKOS003343059', 'AKOS028108443', 'DB01438', 'IDI1_000811', '3-[(E)-phenylazo]pyridine-2,6-diamine', 'NCGC00016402-01', 'NCGC00018130-01', 'NCGC00018130-02', 'NCGC00018130-03', 'NCGC00018130-05', 'NCGC00018130-06', 'NCGC00091334-04', '2,6-Diamino-3-phenylazopyridine, (3E)', 'AC-13546', 'SBI-0051479.P003', '2,6-Pyridinediamine, 3-[(E)-phenylazo]-', '3-[(E)-phenyldiazenyl]pyridine-2,6-diamine', 'CS-0013734', 'FT-0673697', 'NS00005304', 'C07429', 'D08346', 'AB00053519_06', 'AB00053519_07', 'EN300-7477352', 'Q3114549', 'BRD-K76304753-003-05-4', 'BRD-K76304753-003-08-8', 'Phenazopyridine hydrochloride', '136-40-3', 'Phenazopyridine HCl', 'Pyridium', 'Urodine', 'Mallophene', 'Pyripyridium', 'Azomine', 'Bisteril', 'Diridone', 'Sedural', 'Suladyne', '3-Phenylazo-2,6-diaminopyridine hydrochloride', 'Phenazodine', 'Pyrazodine', 'Azodyne', 'Pirid', 'Phenylazo tablets', 'Di-Azo', 'Phenazopyridine.HCl', 'NC 150', 'Phenazopyridinium chloride', '2,6-Pyridinediamine, 3-(phenylazo)-, monohydrochloride', '3-(phenyldiazenyl)pyridine-2,6-diamine hydrochloride', 'W 1655', 'NCI-C01672', '2,6-Diamino-3-(phenylazo)pyridine monohydrochloride', '2,6-Pyridinediamine, 3-(2-phenyldiazenyl)-, hydrochloride (1:1)', '2,6-Diamino-3-phenylazopyridine hydrochloride', 'Phenazopyridine (hydrochloride)', 'NSC-1879', 'MFCD00035347', '3-phenyldiazenylpyridine-2,6-diamine;hydrochloride', 'MLS000069507', 'Pyri-Pyridium', 'DTXSID1021118', 'CHEBI:71419', '0EWG668W17', '3-(Phenylazo)-2,6-pyridinediamine hydrochloride', 'component of Sulfid', 'component of Azotrex', 'component of Dolonil', 'NC-150', 'Azosulfisox', 'Mallofeen', 'Nefrecil', 'Pyridivite', 'Pyrizin', 'SMR000058632', 'Urazium', 'Uriplex', 'Phenyl-idium', 'Azo-Standard', 'component of Azo Gantanol', 'W-1655', '2,6-Diamino-3-(phenylazo)pyridine hydrochloride', 'component of Azo-Mandelamine', 'Thiosulfil-A forte', 'Phenazopyridine M hydrochloride', 'Phenyl-idium 200', 'DTXCID801118', 'pyridene', 'Thiosulfil-A', '2, 3-(phenylazo)-, monohydrochloride', 'WLN: T6NJ BZ CNUNR & FZ & GH', 'CCRIS 497', 'Phenylazopyridine hydrochloride', '3-Phenylazo-2,6-diaminopyridine Monohydrochloride', '3-(Phenylazo)-2,6-diaminopyridine hydrochloride', 'Pyridine,6-diamino-3-(phenylazo)-, hydrochloride', 'NSC 1879', 'EINECS 205-243-8', 'Phenazopyridine hydrochloride [USAN]', 'Phenylazodiaminopyridine hydrochloride', 'Pyridine,6-diamino-3-(phenylazo)-, monohydrochloride', '2,6-DIAMINO-3-(PHENYLAZO)-PYRIDINE HYDROCHLORIDE', ""Phenylazo-.alpha.,.alpha.'-diaminopyridine monohydrochloride"", "".beta.-Phenylazo-.alpha.,.alpha.'-diaminopyridine hydrochloride"", 'UNII-0EWG668W17', 'AI3-51273', 'SR-05000001695', '3-(Phenylazo)-2,6-pyridinediamine, hydrochloride', 'Prestwick_158', 'Pyridine, 2,6-diamino-3-(phenylazo)-, hydrochloride', ""Phenylazo-alpha,alpha'-diaminopyridine monohydrochloride"", 'Phenazopyridine hydrochloride [USAN:USP]', 'Opera_ID_1284', 'SCHEMBL19357', 'MLS001074123', 'MLS002222176', 'SPECTRUM1500473', 'phenazopyridine monohydrochloride', 'CHEMBL1201022', 'CHEMBL1606101', '(E)-3-(phenyldiazenyl)pyridine-2,6-diamine hydrochloride', '3-(2-phenyldiazen-1-yl)pyridine-2,6-diamine hydrochloride', 'NSC1879', 'Pyridine, 2,6-diamino-3-(phenylazo)-, monohydrochloride', 'QQBPIHBUCMDKFG-UHFFFAOYSA-N', 'HMS1570G06', 'HMS1920F18', 'Pharmakon1600-01500473', 'HY-B0985', 'Phenazopyridine hydrochloride (USP)', 'Phenazopyridine hydrochloride(USAN)', 'Tox21_110829', 'Tox21_202153', 'Tox21_302738', 'CCG-39935', 'NSC757267', 's4235', 'AKOS015919909', 'AKOS025401514', 'Tox21_110829_1', 'AC-2036', 'CS-4476', 'KS-1427', 'NSC-227115', 'NSC-757267', 'NCGC00018130-09', 'NCGC00091334-01', 'NCGC00091334-03', 'NCGC00094755-01', 'NCGC00094755-02', 'NCGC00094755-03', 'NCGC00094755-04', 'NCGC00256528-01', 'NCGC00259702-01', 'PD051915', 'PHENAZOPYRIDINE HYDROCHLORIDE [MI]', 'PHENAZOPYRIDINE HYDROCHLORIDE [IARC]', 'B0022', 'FT-0603345', 'NS00079394', 'PHENAZOPYRIDINE HYDROCHLORIDE [MART.]', 'PHENAZOPYRIDINE HYDROCHLORIDE [VANDF]', 'SW196469-3', 'PHENAZOPYRIDINE HYDROCHLORIDE [USP-RS]', 'PHENAZOPYRIDINE HYDROCHLORIDE [WHO-DD]', 'BIM-0051479.0001', 'C19290', 'D05450', 'D88590', 'PHENAZOPYRIDINE HYDROCHLORIDE [ORANGE BOOK]', 'PHENAZOPYRIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-05000001695-2', 'W-108251', 'Q27139594', 'AZO GANTANOL COMPONENT PHENAZOPYRIDINE HYDROCHLORIDE', 'AZO GANTRISIN COMPONENT PHENAZOPYRIDINE HYDROCHLORIDE', 'PHENAZOPYRIDINE HYDROCHLORIDE COMPONENT OF AZO GANTANOL', 'PHENAZOPYRIDINE HYDROCHLORIDE COMPONENT OF AZO GANTRISIN', '3-[(1E)-2-phenyldiazen-1-yl]pyridine-2,6-diamine hydrochloride', 'Phenazopyridine hydrochloride, VETRANAL(TM), analytical standard', '3-Phenylazo-2,6-diaminopyridine hydrochloride (Phenazopyridine hydrochloride)', 'Phenazopyridine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'phenazopyridine', 'Phenazopyridine (hydrochloride)', '136-40-3']"	213.101445	1.1389600000000002	positive	mcedrug	pluskal_fda_drugs_5005_I12_id
MFFMDFFZMYYVKS-SECBINFHSA-N	MFFMDFFZMYYVKS	NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	Sitagliptin	['Sitagliptin', '486460-32-6', 'Xelevia', 'MK-0431', '(R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'LEZ763', 'Tesavel', 'sitagliptina', 'sitagliptine', 'sitagliptinum', 'Zituvio', 'UNII-QFP0P1DV7Z', 'QFP0P1DV7Z', '(3R)-3-AMINO-1-[3-(TRIFLUOROMETHYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'CHEBI:40237', 'HSDB 7516', 'LEZ 763', 'LEZ-763', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'DTXSID70197572', 'EC 690-730-1', 'Sitagliptin (Metformin,MK-0431)', '7-((3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl)-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo(4,3-a)', '790712-60-6', '(2R)-4-OXO-4-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO(1,2,4)TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', '1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydor-3-(trifluoromethyl)-', 'Sitagliptin [INN]', 'MK0431', 'Sitagliptin (Prop.INN)', 'SR-05000001748', 'C16H15F6N5O', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE', '(3R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin (13)', '(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin; MK0431', 'SITAGLIPTIN [MI]', 'SITAGLIPTIN [HSDB]', 'SITAGLIPTIN [USAN]', 'SITAGLIPTIN [VANDF]', 'CHEMBL1422', 'SCHEMBL17783', '(3R)-3-Amino-1-', 'BSPBio_002262', 'SITAGLIPTIN [WHO-DD]', 'MLS006011959', 'SITAGLIPTIN [EMA EPAR]', 'Sitagliptin [USAN:INN:BAN]', 'GTPL6286', '(2R)-4-oxo-4-', 'BDBM11162', 'AMY6930', 'DTXCID30120063', '1x70', 'HMS2093F20', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', '4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine', 'EX-A2816', 'WHO 8692', 'MFCD09838015', 'NSC813215', 'ZITUVIMET COMPONENT SITAGLIPTIN', 'AKOS015888724', 'CCG-268731', 'DB01261', 'NSC-813215', 'NCGC00178734-03', 'NCGC00178734-06', 'NCGC00178734-13', '7-[(3r)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine', 'AS-19118', 'HY-13749', 'SMR002546724', 'SBI-0206871.P001', 'Sitagliptin 100 microg/mL in Acetonitrile', 'NS00000425', 'S5079', 'A25516', 'D08516', 'EN300-119510', 'AB01563393_01', 'AR-270/43507782', 'Q419832', 'Q-101366', 'Q-201711', 'SR-05000001748-1', 'BRD-K19416115-001-01-2', 'BRD-K19416115-001-03-8', 'Z1521553713', '(1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorobenzyl)propylamine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a] pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-a', '(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride', '(R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-.GAMMA.-OXO-3-(TRIFLUOROMETHYL)-.ALPHA.-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (.ALPHA.R)-', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-gamma-OXO-3-(TRIFLUOROMETHYL)-alpha-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (alphaR)-', '1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-', '3-oxo-1-(2,4,5-trifluorobenzyl)-3-(3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)propylamine', 'Sitagliptin', 'Sitagliptin', '486460-32-6']	407.118079	1.85237	both	mcedrug	pluskal_fda_drugs_5005_I12_id
GSDSWSVVBLHKDQ-JTQLQIEISA-N	GSDSWSVVBLHKDQ	CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31	LEVOFLOXACIN	['LEVOFLOXACIN', '100986-85-4', 'Levaquin', 'Quixin', '(-)-Ofloxacin', 'Cravit', 'Iquix', 'Tavanic', '(S)-Ofloxacin', 'Ofloxacin S-(-)-form', 'Levofloxacine', 'L-Ofloxacin', 'Levofloxacino', 'Levofloxacinum', 'Elequine', 'Oftaquix', 'Levofloxacin Anhydrous', 'Floxacin', 'Volequin', 'Nofaxin', '(S)-(-)-Ofloxacin', 'DR-3355', 'FLUOROQUINOLONE', 'Unibiotic', 'Venaxan', 'Loxof', 'HR 355', 'Levofloxacin hydrate', 'RWJ 25213-097', 'MP-376', 'CCRIS 4074', 'Quinsair', 'Levofloxacin (Levaquin)', 'UNII-RIX4E89Y14', 'RWJ-25213', 'Ofloxacin, (s)-', 'NSC-758709', 'Levofloxacin (INN)', 'RIX4E89Y14', '7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (3S)-', 'CHEBI:63598', 'LEVAQUIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'HSDB 8028', 'Levaquin (TN)', 'MP 376', '(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'Levofloxacin (as hemihydrate)', '(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'DTXSID0041060', 'Ofloxacin s-(-)-form hemihydrate', 'Dynaquin', 'MMV687798', 'NSC 758709', 'LEVOFLOXACIN [INN]', 'LVFX', '(3S)-(-)-9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid', '(S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', '(S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', 'LFX', 'Levofloxacine [INN-French]', 'Levofloxacinum [INN-Latin]', 'Levofloxacino [INN-Spanish]', 'UNII-6GNT3Y5LMF', 'DR3355', 'Aeroquin', 'Levofloxacin [USAN:INN:JAN]', 'LEVOFLOXACIN (MART.)', 'LEVOFLOXACIN (USP-RS)', 'MFCD00865049', 'DTXSID60160533', '(S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzooxazine-6-carboxylic acid', '(S)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid', 'SMR000466387', 'Cravit (TN)', 'S-(-)-Ofloxacin', 'LEVOFLOXACIN (USP MONOGRAPH)', 'Anhydrous, Levofloxacin', 'Ofloxacin, (S)-Isomer', 'Levofiexacin', 'Ofloxcacin', 'LEVOFLOXACIN HEMIHYDRATE (EP MONOGRAPH)', 'S-ofloxacin', 'Cravit IV', 'Levofloxacin,(S)', 'Anhydrous Ofloxacin', 'DR-3355: L-isomer of ofloxacin', 'HR-355', 'Spectrum_001719', 'CPD000466387', 'Spectrum2_001676', 'Spectrum3_000995', 'Spectrum4_001123', 'Spectrum5_001438', 'SCHEMBL15397', 'BSPBio_002689', 'KBioGR_001605', 'KBioSS_002199', '(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', 'fluoro-methyl-(4-methylpiperazin-1-yl)-oxo-[?]carboxylic acid', 'MLS000759524', 'MLS001165709', 'MLS001423977', 'LEVOFLOXACIN [WHO-DD]', 'SPECTRUM1504260', 'SPBio_001891', 'DTXCID2083024', 'DTXCID8021060', 'GTPL10911', 'KBio2_002199', 'KBio2_004767', 'KBio2_007335', 'KBio3_001909', 'J01MA12', 'S01AE05', 'GSDSWSVVBLHKDQ-JTQLQIEISA-N', 'HMS1922J07', 'HMS2051G04', 'HMS2090O10', 'HMS2093E18', 'HMS2232G06', 'Pharmakon1600-01504260', 'EX-A1488', 'HY-B0330', 'Levofloxacin, >=98.0% (HPLC)', 'BDBM50366826', 'CCG-39093', 'DE-108', 'NSC755604', 'NSC758709', 's1940', 'OFLOXACIN S-(-)-FORM [MI]', 'AKOS008901361', 'AKOS015895104', 'AC-7593', 'DB01137', 'NC00094', 'NSC-755604', 'NCGC00178529-01', 'NCGC00178529-02', 'NCGC00178529-03', 'NCGC00178529-06', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 2,3-dihydro-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (S)-', 'AS-31796', 'Levofloxacin, analytical reference material', 'SBI-0206768.P001', 'L0193', 'NS00010154', 'C07660', 'D08120', 'AB00171657-12', 'AB00171657-13', 'AB00171657_14', 'AB00171657_15', 'Q424193', 'SR-05000001999', 'Levofloxacin, Antibiotic for Culture Media Use Only', 'Q-201295', 'SR-05000001999-1', 'BRD-K09471561-001-06-7', 'tert-butyl?2-(hydroxymethyl)pyrrolidine-1-carboxylate', 'LEVOFLOXACIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Z1590790198', '()-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1;()-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1', '(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(2S)-7-Fluoro-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate', '(S)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]-benzoxazine-6-carboxylic acid', 'Levofloxacin (hydrate)', 'Q-201296', 'Levofloxacin hemihydrate, Antibiotic for Culture Media Use Only', '138199-71-0', 'LEVOFLOXACIN', 'Levofloxacin (hydrate)', '138199-71-0']	361.143784	1.11774	positive	mcedrug	pluskal_fda_drugs_5005_I13_id
MLBZKOGAMRTSKP-UHFFFAOYSA-N	MLBZKOGAMRTSKP	Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1	Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1	Fluralaner	['Fluralaner', '864731-61-3', 'Bravecto', '(+/-)-Fluralaner', 'Fluralaner, (+/-)-', 'AH252723', 'UNII-WSH8393RM5', 'A-1443', 'WSH8393RM5', 'FLURALANER (EMA EPAR: VETERINARY)', 'AH-252723', 'DTXSID90235581', '4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide', '4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-n-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)benzamide', 'Fluralaner [INN]', 'Fluralaner [USAN:INN]', 'fluralanerum', 'Fluralaner?', 'Bravecto 1-Month', '4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide; 4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide; A 1443; AH 252723; Bravecto; Fluralaner', '4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-{2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl}benzamide', 'FLURALANER [MI]', 'Fluralaner (USAN/INN)', 'FLURALANER [USAN]', 'SCHEMBL121934', 'C22H17Cl2F6N3O3', 'FLURALANER [GREEN BOOK]', 'CHEMBL2364610', 'DTXCID20158072', 'AMY40808', 'BCP23785', 'EX-A3266', 's6470', 'AKOS037515661', 'CS-6526', 'NCGC00509862-02', 'AC-37195', 'Fluralaner 100 microg/mL in Acetonitrile', 'HY-16973', 'MS-30137', 'D10402', 'F85532', 'Q18326579', 'AH252723; AH-252723; AH 252723; A-1443; A1443; A 1443', '4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methyl-N-(2-oxo-2-(2,2,2-trifluoroethylamino)ethyl)benzamide', 'BENZAMIDE, 4-(5-(3,5-DICHLOROPHENYL)-4,5-DIHYDRO-5-(TRIFLUOROMETHYL)-3-ISOXAZOLYL)-2-METHYL-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL)- (2) 4-(5-(3,5-DICHLOROPHENYL)-5-(TRIFLUOROMETHYL)-4,5-DIHYDRO-1,2-OXAZOL-3-YL)-2-METHYL-N-(2-OXO-2-((2,2,2-TRIFLUOROETHYL)AMINO)ETHYL)BENZAMIDE.', 'Fluralaner', 'Fluralaner', '864731-61-3']	555.055116	5.073480000000003	both	mcedrug	pluskal_fda_drugs_5005_I13_id
TXCGAZHTZHNUAI-UHFFFAOYSA-N	TXCGAZHTZHNUAI	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	clofibric acid	['clofibric acid', '882-09-7', '2-(4-Chlorophenoxy)-2-methylpropanoic acid', 'Chlorofibrinic acid', '2-(4-CHLOROPHENOXY)-2-METHYLPROPIONIC ACID', 'Clofibrin', 'Clofibrinic acid', 'Chlorfibrinic acid', 'PCIB', 'Chlorophibrinic acid', '2-(4-Chlorophenoxy)isobutyric Acid', '2-(p-Chlorophenoxy)-2-methylpropionic acid', 'Clofibrate free acid', 'Clofibrinsaeure', 'Regadrin', 'Regulipid', 'PCPIB', 'Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-', '4-CPIB', '2-(p-Chlorophenoxy)isobutyric acid', 'NSC-1149', 'alpha-(p-Chlorophenoxy)isobutyric acid', 'Acido clofibrico', 'Acide clofibrique', 'Acidum clofibricum', 'NSC 1149', 'Acetic acid, (p-chlorophenoxy)dimethyl-', 'MFCD00004192', 'p-(2,4-Chlorophenoxy)isobutyric acid', 'Acide (p-chlorophenoxy)-2 methyl-2 propionique', 'Propionic acid, 2-(p-chlorophenoxy)-2-methyl-', 'BRN 1874067', 'alpha-(4-Chlorophenoxy)-alpha-methylpropionic acid', '4-Chlorophenoxy-iso-butyrcc Acid', 'CHEMBL683', '4-Chlorophenoxy isobutyric acid', '(p-Chlorophenoxy)isobutyric acid', 'DTXSID1040661', '4-(Chlorophenoxy)isobutyric acid', 'CHEBI:34648', '53PF01Q249', 'Clofibric acid (INN)', 'NCGC00016547-06', '.alpha.-(4-Chlorophenoxy)isobutyric acid', '.alpha.-(p-Chlorophenoxy)isobutyric acid', 'CAS-882-09-7', '2-(p-Chlorophenoxy)-2-methylpropanoic acid', '2-(4-chloranylphenoxy)-2-methyl-propanoic acid', 'CLOFIBRIC ACID [INN]', 'Acidum chlorphibricum', '.alpha.-(4-Chlorophenoxy)-.alpha.-methylpropionic acid', 'DTXCID9020661', 'p-Chlorophenoxyisobutyric Acid', 'Clofibrinsaeure [German]', '2-(4-Chlorophenoxy)-2-methylpropionic acid 10 microg/mL in Acetonitrile', 'Clofibric acid [INN:DCF]', 'SMR000677911', '(Chlorophenoxy)isobutyric acid', 'Acide clofibrique [INN-French]', 'Acido clofibrico [INN-Spanish]', 'Acidum clofibricum [INN-Latin]', 'SR-01000597447', 'EINECS 212-925-9', '4-(Chlorophenoxy)isobutyric acid (VAN)', 'clofibric-acid', 'CCRIS 9254', 'UNII-53PF01Q249', 'NSC1149', 'Prestwick_39', 'E0O', 'Acide (p-chlorophenoxy)-2 methyl-2 propionique [French]', 'Spectrum_000160', 'Tocris-0825', 'Prestwick0_000783', 'Prestwick1_000783', 'Prestwick2_000783', 'Prestwick3_000783', 'Spectrum2_000157', 'Spectrum3_000356', 'Spectrum4_000293', 'Spectrum5_001569', 'Spectrum5_001985', '2-(p-Chlorophenoxy)-2-methyl-propionic acid', 'alpha-(4-(Chlorphenoxy)-2-methylpropionsaeure', 'CLOFIBRIC ACID [MI]', 'BSPBio_000886', 'BSPBio_002051', 'KBioGR_000846', 'KBioSS_000640', 'MLS001183705', 'MLS001336023', 'MLS001336024', 'MLS002153998', 'DivK1c_000226', 'SCHEMBL102826', 'SPECTRUM1500195', 'SPBio_000294', 'SPBio_002825', 'BPBio1_000976', 'CLOFIBRIC ACID [WHO-DD]', 'p-chloro phenoxy isobutyric acid', 'BDBM28699', 'HMS500L08', 'KBio1_000226', 'KBio2_000640', 'KBio2_003208', 'KBio2_005776', 'KBio3_001271', 'NINDS_000226', '2-(4-chlorophenoxy)-2-methylpropionic acid (clofibric acid)', 'HMS1570M08', 'HMS1920O17', 'HMS2097M08', 'HMS2236F05', 'HMS3266H12', 'HMS3373E14', 'HMS3411N07', 'HMS3652B13', 'HMS3675N07', 'HMS3714M08', 'Pharmakon1600-01500195', 'BCP13968', 'HY-B1415', '2-(p-chlorophenoxy) isobutyric acid', 'Tox21_110486', 'Tox21_301680', 'CCG-38959', 'NSC756697', 's4207', 'AKOS000109304', 'p-chlorophenoxy-2-methylpropionic acid', 'Tox21_110486_1', 'CS-4700', 'HS-0042', 'NSC-756697', 'IDI1_000226', 'NCGC00016547-01', 'NCGC00016547-02', 'NCGC00016547-03', 'NCGC00016547-04', 'NCGC00016547-05', 'NCGC00016547-08', 'NCGC00016547-09', 'NCGC00024807-01', 'NCGC00024807-02', 'NCGC00024807-03', 'NCGC00024807-04', 'NCGC00024807-05', 'NCGC00255701-01', 'AC-15616', 'AC-31448', '2-(4-Chlorophenoxy)-2-methylpropanoicacid', 'SBI-0051317.P002', '2-methyl-2-(4-chlorophenoxy)propionic acid', 'AB00051950', 'Clofibric acid, analytical reference material', 'NS00000215', 'SW196355-3', '2-(4-chlorophenoxy)-2-methyl-propionic acid', '2-(p-chloro-phenoxy)-2-methyl-propionic acid', 'EN300-18267', '2-(4-Chloro-phenoxy)-2-methyl-propionic acid', 'D07723', 'F16050', 'AB00051950_08', 'AB00051950_09', '2-(p-Chlorophenoxy)-2-methylpropionic acid, 97%', 'A842499', 'AS-871/13465032', 'Propanoic acid, 2-methyl, 2-(4-chlorophenyloxy)', 'Q3080279', 'SR-01000597447-1', 'SR-01000597447-2', 'SR-01000597447-5', 'SR-01000597447-6', 'W-100413', 'BRD-K19111024-001-05-0', 'BRD-K19111024-001-10-0', 'BRD-K19111024-001-17-5', 'Z57727844', '2-(4-Chlorophenoxy)-2-methylpropionic acid;Clofibric acid', '2-(4-Chlorophenoxy)-2-methylpropionic acid 100 microg/mL in Acetonitrile', 'clofibric acid', 'Clofibric acid', '882-09-7']	214.039672	2.11959	negative	mcedrug	pluskal_fda_drugs_5005_I13_id
SULYVXZZUMRQAX-NSHDSACASA-N	SULYVXZZUMRQAX	O=C1C=CN(c2c(F)cc(N3CC(CNc4nocc4)OC3=O)c(F)c2F)CC1	O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4nocc4)OC3=O)c(F)c2F)CC1	Contezolid	['Contezolid', 'MRX-I', '1112968-42-9', 'Contezolid [USAN]', 'MRX-1', 'UNII-B669M62ELP', 'B669M62ELP', '4(1H)-Pyridinone, 2,3-dihydro-1-(2,3,6-trifluoro-4-((5S)-5-((3-isoxazolylamino)methyl)-2-oxo-3-oxazolidinyl)phenyl)-', 'CHEMBL3287379', '(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one', '(S)-5-((isoxazol-3-ylamino)methyl)-3-(2,3,5-trifluoro-4-(4-oxo-3,4-dihydropyridin-1(2H)-yl)phenyl)oxazolidin-2-one', 'Youxitai', '4(1H)-Pyridinone, 2,3-dihydro-1-[2,3,6-trifluoro-4-[(5S)-5-[(3-isoxazolylamino)methyl]-2-oxo-3-oxazolidinyl]phenyl]-', 'CONTEZOLID [INN]', 'Contezolid (USAN/INN)', 'CONTEZOLID [WHO-DD]', 'SCHEMBL5945221', 'GTPL10795', 'EX-A7015', 'BDBM50017203', 'AKOS040748972', 'DB12796', 'HY-19915', 'MS-27006', 'CS-0016941', 'NS00073433', 'D11297', 'G14505', 'Q27274420', '1-(2,3,6-Trifluoro-4-{(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}phenyl)-2,3-dihydropyridin-4(1H)-one', '1-{2,3,6-trifluoro-4-[(5S)-5-{[(1,2-oxazol-3-yl)amino]methyl}-2-oxo-1,3-oxazolidin-3-yl]phenyl}-1,2,3,4-tetrahydropyridin-4-one', '1-{2,3,6-trifluoro-4-[(5S)-5-{[(1,2-oxazol-3-yl)amino]methyl}-2-oxo-1,3-oxazolidin-3-yl]phenyl}-2,3-dihydropyridin-4(1H)-one', 'ZC0', 'Contezolid', 'Contezolid', '1112968-42-9']	408.10454	1.68027	both	mcedrug	pluskal_fda_drugs_5005_I13_id
NOSNHVJANRODGR-UHFFFAOYSA-N	NOSNHVJANRODGR	Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1	Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1	Esaxerenone	['Esaxerenone', '1632006-28-0', 'CS-3150', 'Esaxerenone [INN]', 'XL-550', '1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide', 'N62TGJ04A1', 'UNII-N62TGJ04A1', '1-(2-hydroxyethyl)-4-methyl-N-(4-(methylsulfonyl)phenyl)-5-(2-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamide', 'CHEMBL2181932', '1H-Pyrrole-3-carboxamide, 1-(2-hydroxyethyl)-4-methyl-N-(4-(methylsulfonyl)phenyl)-5-(2-(trifluoromethyl)phenyl)-, (5S)-', '1-(2-hydroxyethyl)-N-(4-methanesulfonylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide', 'E6R', 'Esaxerenone (JAN/INN)', 'ESAXERENONE [JAN]', 'ESAXERENONE [WHO-DD]', 'GTPL9894', 'SCHEMBL1381714', 'DTXSID601336896', 'GLXC-26595', 'EX-A2595', 'BDBM50398059', 'CS-3150 (Esaxerenone;XL-550)', 'AKOS032946523', 'CS-8044', 'DB15207', 'CS-3150; XL-550', 'AC-36169', 'MS-28595', 'HY-100471', 'NS00133766', 'D10892', 'Q27284603', '(+/-)-1-(2-hydroxyethyl)-4-methyl-N-[4-(methylsulfonyl)phenyl]-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide', '880780-76-7', 'Esaxerenone', 'Esaxerenone', '1632006-28-0']	466.117413	3.0976500000000007	both	mcedrug	pluskal_fda_drugs_5005_I13_id
FXNFHKRTJBSTCS-UHFFFAOYSA-N	FXNFHKRTJBSTCS	O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2	O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2	baicalein	['baicalein', '491-67-8', '5,6,7-Trihydroxyflavone', 'Noroxylin', '5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one', 'Biacalein', 'BaiKalein', '5,6,7-trihydroxy-2-phenylchromen-4-one', '5,6,7-trihydroxy-2-phenyl-chromen-4-one', 'MFCD00017459', 'NSC 661431', 'NSC-661431', 'CHEBI:2979', 'UNII-49QAH60606', 'NSC661431', '49QAH60606', '5,6,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one', 'CHEMBL8260', 'DTXSID2022389', '5,7-Trihydroxyflavone', 'BAICALEIN (USP-RS)', 'BAICALEIN [USP-RS]', 'Baicelein', 'Sho-saiko-to', 'SMR000112462', 'SR-01000597499', '4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-phenyl-', 'Baicalein, 8', 'Baicalein,(S)', '3WL', 'Baicalein, 14', 'Baicalein, 98%', 'Spectrum_000427', 'Tocris-1761', 'SpecPlus_000758', 'BAICALEIN [MI]', 'BAICALEIN [INCI]', 'Spectrum2_000466', 'Spectrum3_001608', 'Spectrum4_000537', 'Spectrum5_001418', 'BAICALEIN [WHO-DD]', 'Oprea1_765614', 'BSPBio_003215', 'KBioGR_001173', 'KBioSS_000907', 'MLS002473007', 'MLS006011756', 'BIDD:ER0121', 'DivK1c_006854', 'SCHEMBL139617', 'SPECTRUM1504002', 'SPBio_000572', 'DTXCID802389', 'GTPL5144', 'KBio1_001798', 'KBio2_000907', 'KBio2_003475', 'KBio2_006043', 'KBio3_002435', 'HMS1922O22', 'HMS2267F15', 'HMS3268C22', 'HMS3412F14', 'HMS3649O19', 'HMS3655P18', 'HMS3676F14', 'BCP14393', 'HY-N0196', 'TNP00121', 'BDBM50009001', 'CCG-38705', 'LMPK12111095', 'NSC729192', 's2268', 'AKOS005747014', 'AC-7991', 'CS-6159', 'NSC-729192', 'SDCCGMLS-0066744.P001', 'Baicalein, analytical reference material', 'SMP1_000037', 'NCGC00017236-01', 'NCGC00017236-02', 'NCGC00017236-03', 'NCGC00017236-04', 'NCGC00017236-05', 'NCGC00017236-06', 'NCGC00017236-07', 'NCGC00017236-08', 'NCGC00017236-10', 'NCGC00017236-11', 'NCGC00025282-01', 'NCGC00025282-02', 'NCGC00025282-03', 'NCGC00025282-04', 'NCGC00178204-01', 'AS-57923', 'PD132943', 'SY057137', '5,6,7-Trihydroxy-2-phenyl-chroman-4-one', 'FT-0622548', 'NS00097437', 'SW219229-1', 'T2721', 'EN300-303171', 'S00113', '5,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one', 'A827663', 'Q-100550', 'Q2879363', 'SR-01000597499-1', 'SR-01000597499-3', 'SR-01000597499-4', 'SR-01000597499-6', 'W-202870', '5,6,7-Trihydroxy-2-phenyl-(4H)-1-benzopyran-4-one', 'BRD-K72327355-001-02-2', 'BRD-K72327355-001-06-3', 'Z1824568302', 'baicalein', 'Baicalein', '491-67-8']	270.052823	1.2810200000000005	both	mcedrug	pluskal_fda_drugs_5005_I13_id
KSEYRUGYKHXGFW-UHFFFAOYSA-N	KSEYRUGYKHXGFW	C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2	C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2	6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide	['6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide', '6-Methoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]-1H-benzotriazole-5-carboxamide', 'Alizaprida', 'Alizapridum', 'Nausilex', 'UNII-P55703ZRZY', 'GTPL11141', 'DTXSID10866755', 'KSEYRUGYKHXGFW-UHFFFAOYSA-N', 'HY-A0125', 'EINECS 261-710-6', 'BRN 6432438', 'AC-22579', 'CS-0017442', 'NS00009083', 'Q631829', '1H-Benzotriazole-5-carboxamide, 6-methoxy-N-((1-(2-propenyl)-2-pyrrolidinyl)methyl)-', '6-Methoxy-N-((1-(2-propenyl)-2-pyrrolidinyl)methyl)-1H-benzotriazole-5-carboxamide', 'Alizapride hydrochloride', '59338-87-3', 'Alizapride HCl', 'Vergentan', 'N-((1-Allylpyrrolidin-2-yl)methyl)-6-methoxy-1H-benzo[d][1,2,3]triazole-5-carboxamide hydrochloride', 'Limican', 'Plitican (TN)', 'NAUSILEN', '6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride', 'alizapridehydrochloride', 'C16H22ClN5O2', 'MLS002153819', 'SCHEMBL3764712', 'CHEMBL1896987', 'BCP28720', 's4257', 'AKOS016010267', 'CCG-220451', 'AS-13010', 'SMR001233188', 'SW198917-2', 'D07563', 'A869218', 'SR-01000841210', 'SR-01000841210-2', '6-Methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide hydrochloride;Alizapride Hydrochloride', '6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride', 'Alizapride (hydrochloride)', '6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide', 'Alizapride (hydrochloride)', '59338-87-3']	315.169525	0.4011600000000007	both	mcedrug	pluskal_fda_drugs_5005_I13_id
VHOGYURTWQBHIL-UHFFFAOYSA-N	VHOGYURTWQBHIL	Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cno1	Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cno1	leflunomide	"['leflunomide', '75706-12-6', 'Arava', 'lefunamide', 'Leflunomida', 'Leflunomidum', 'Repso', 'leflunomide medac', 'HWA 486', 'HWA-486', '5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide', 'Leflunomidum [INN-Latin]', 'SU101', 'SU 101 (pharmaceutical)', 'Leflunomide teva', '5-methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide', 'SU-101', 'Leflunomide winthrop', '5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide', 'Leflunomida [INN-Spanish]', 'SULOL', 'Arava (TN)', 'Leflunomide ratiopharm', '5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide', 'Arabloc', 'alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide', 'HSDB 7289', '4-Isoxazolecarboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]-', 'UNII-G162GK9U4W', 'NSC-677411', 'NSC-759864', 'CHEBI:6402', 'G162GK9U4W', 'HWA486', '5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide', 'DTXSID9023201', 'RS-34821', 'L04AA13', ""N-(4'-Trifluoromethylphenyl)-5-methylisoxazole-4-carboxamide"", 'CHEMBL960', '5-Methylisoxazole-4-(4-trifluoromethylcarboxanilide)', 'MLS000069648', 'DTXCID103201', '4-Isoxazolecarboxamide, 5-methyl-N-(4-(trifluoromethyl)phenyl)-', 'Leflunomide [USAN:USP:INN:BAN]', 'MFCD00867593', 'NSC677411', 'NSC 677411', 'NSC 759864', 'NCGC00015610-02', 'SMR000058209', '5-methyl-N-[4-(trifluoromethyl)phenyl]-4-isoxazolecarboxamide', 'Leflunomide 100 microg/mL in Acetonitrile', 'CAS-75706-12-6', 'Leflunomidum (INN-Latin)', 'Leflunomida (INN-Spanish)', 'LEFLUNOMIDE (MART.)', 'LEFLUNOMIDE [MART.]', 'LEFLUNOMIDE (USP-RS)', 'LEFLUNOMIDE [USP-RS]', 'LEFLUNOMIDE (EP IMPURITY)', 'LEFLUNOMIDE [EP IMPURITY]', 'LEFLUNOMIDE (EP MONOGRAPH)', 'LEFLUNOMIDE [EP MONOGRAPH]', 'N-(4-trifluoromethylphenyl)-5-methylisoxazole-4-carboxamide', 'LEFLUNOMIDE (USP MONOGRAPH)', 'LEFLUNOMIDE [USP MONOGRAPH]', 'Leflunomide (USAN:USP:INN:BAN)', 'N-(4-(TRIFLUOROMETHYL)PHENYL) 5 METHYLISOXAZOLE-4-CARBOXAMIDE', 'Lefunomide [Inn-Spanish]', 'Leflunomide [INN]', 'SR-01000000191', '5-methyl-N-(4-(trifluoromethyl)phenyl)-1,2-oxazole-4-carboxamide', 'N-(4-trifluoromethyphenyl)-5-methylisoxazole-4-carboxamide', 'Prestwick_87', 'SU 101', '5-methyl-N-', 'Spectrum_000322', 'LEFLUNOMIDE [MI]', 'Opera_ID_1709', 'Prestwick0_000772', 'Prestwick1_000772', 'Prestwick2_000772', 'Prestwick3_000772', 'Spectrum5_000850', 'LEFLUNOMIDE [JAN]', 'Lopac-L-5025', 'LEFLUNOMIDE [HSDB]', 'LEFLUNOMIDE [USAN]', 'L 5025', 'LEFLUNOMIDE [VANDF]', 'SCHEMBL5057', 'BIDD:PXR0189', 'Lopac0_000649', 'BSPBio_000844', 'KBioSS_000802', 'LEFLUNOMIDE [WHO-DD]', 'Leflunomide, Immunosuppressant', 'MLS001076267', 'DivK1c_000916', 'Leflunomide (JAN/USP/INN)', 'SPECTRUM1503927', '5-Methylisoxazole-4-(4-trifluoromethyl)carboxanilide', 'SPBio_002783', 'LEFLUNOMIDE [EMA EPAR]', 'BPBio1_000930', 'GTPL6825', 'HMS502N18', 'KBio1_000916', 'KBio2_000802', 'KBio2_003370', 'KBio2_005938', 'LEFLUNOMIDE [ORANGE BOOK]', 'NINDS_000916', '4-Isoxazolecarboxamide, 5-methyl-N-(4-(trifluoromethyl)phenyl', 'HMS1570K06', 'HMS1922M06', 'HMS2090O12', 'HMS2097K06', 'HMS2235C07', 'HMS3262A19', 'HMS3268D12', 'HMS3371F21', 'HMS3414P03', 'HMS3654F07', 'HMS3673M17', 'HMS3678N21', 'HMS3714K06', 'HMS3865I13', 'Leflunomide for peak identification', 'Pharmakon1600-01503927', 'BCP22241', 'HY-B0083', 'Tox21_110182', 'Tox21_301873', 'Tox21_500649', 'BDBM50054601', 'DL-433', 'NSC759864', 's1247', 'AKOS000265193', 'Tox21_110182_1', 'AC-6796', 'BCP9000846', 'CCG-204736', 'CS-1781', 'DB01097', 'KS-1076', 'LP00649', 'SB17287', 'SDCCGSBI-0050629.P003', 'IDI1_000916', 'NCGC00015610-01', 'NCGC00015610-03', 'NCGC00015610-04', 'NCGC00015610-05', 'NCGC00015610-06', 'NCGC00015610-07', 'NCGC00015610-08', 'NCGC00015610-09', 'NCGC00015610-10', 'NCGC00015610-11', 'NCGC00015610-12', 'NCGC00015610-13', 'NCGC00015610-14', 'NCGC00015610-17', 'NCGC00015610-18', 'NCGC00015610-30', 'NCGC00022625-03', 'NCGC00022625-04', 'NCGC00022625-05', 'NCGC00022625-06', 'NCGC00022625-07', 'NCGC00022625-08', 'NCGC00255370-01', 'NCGC00261334-01', 'BM164612', 'A9622', 'AB00052389', 'EU-0100649', 'FT-0621959', 'L0250', 'NS00003822', 'SW196399-3', 'C07905', 'D00749', 'EN300-119495', 'MLS-0003109.0001', 'AB00052389-17', 'AB00052389-18', 'AB00052389_19', 'AB00052389_21', 'Q248550', 'Q-201289', 'SR-01000000191-2', 'SR-01000000191-4', 'SR-01000000191-7', 'BRD-K78692225-001-03-9', 'BRD-K78692225-001-11-2', 'Z228668542', '5-methyl-4-(4-trifluoromethyl-phenyl)aminocarbonylisoxazole', '5-methyl-4-(4-trifluoromethylphenyl)aminocarbonylisoxazole', '5-methylisoxazole-4-carboxylic acid trifluoromethylanilide', 'Leflunomide, European Pharmacopoeia (EP) Reference Standard', '5-Methyl-N-[4-(trifluoromethyl)-phenyl]isoxazole-4-carboxamide', '5-methylisoxazole-4-carboxylic acid (4-trifluoromethyl)-anilide', 'N-(4-trifluoromethylphenyl)-5-methylisoxa-zole-4-carboxamide', 'Isoxazole-4-carboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]-', 'Leflunomide, United States Pharmacopeia (USP) Reference Standard', '5-methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide;Leflunomide', 'HWA486; RS-34821; SU101;HWA 486; RS 34821; SU 101', 'Leflunomide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Leflunomide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'leflunomide', 'Leflunomide', '75706-12-6']"	270.061612	2.7093800000000003	negative	mcedrug	pluskal_fda_drugs_5005_I14_id
BRBKOPJOKNSWSG-UHFFFAOYSA-N	BRBKOPJOKNSWSG	NC(N)=NS(=O)(=O)c1ccc(N)cc1	NC(N)=NS(=O)(=O)c1ccc(N)cc1	sulfaguanidine	"['sulfaguanidine', '57-67-0', 'Sulphaguanidine', 'Sulfaguanidin', 'Sulfaguine', 'Guanicil', 'Sulfanilylguanidine', 'Sulfanilguanidine', 'Sulfoguanidine', 'Sulfaguanil', 'Sulfoguanil', 'Sulfoguanyl', 'Abiguanil', 'Guanidan', 'Sulfentidine', 'Aterian', 'Ganidan', 'Guamide', 'Orgaguanidon', 'Sulfaguanidinum', 'Sulfoguenil', 'Sulfoquanidine', 'N1-Amidinosulfanilamide', 'Resulfon', 'Suganyl', 'Diacta', 'Ruocid', 'Sulgin', 'N-Guanylsulfanilamide', 'S-Guanidine', '1-Sulfanilylguanidine', '2-(4-aminophenyl)sulfonylguanidine', 'Sulfaguanidina', 'Shigatox', 'Guanidine, sulfanilyl-', 'p-Aminobenzenesulfonylguanidine', 'Benzenesulfonamide, 4-amino-N-(aminoiminomethyl)-', 'p-Aminobenzenesulfoguanidide', 'RP 2275', '4-Amino-N-(aminoiminomethyl)benzenesulfonamide', '4-amino-N-carbamimidoylbenzenesulfonamide', '1-((p-Aminophenyl)sulfonyl)guanidine', 'Sulfanilamide, n(sup1)-amidino-', '((p-Aminophenyl)sulfonyl)guanidine', 'Sulfanilamide, N1-amidino-', '((4-Aminophenyl)sulfonyl)guanidine', 'Sulfaguanidine [INN]', 'Sulfaguamidine', '4-Amino-N-(diaminomethylene)benzenesulfonamide', 'A-307', 'N-p-Aminobenzenesulphonylguanidine monohydrate', '4-Aminobenzenesulfonylguanidine', 'Emerin (pharmaceutical)', '1-(4-aminophenyl)sulfonylguanidine', 'NSC-14041', 'Benzenesulfonamide, 4-amino-N-(diaminomethylene)-', 'CHEMBL338802', 'DTXSID1023609', '15XQ8043FN', 'N-(4-aminobenzenesulfonyl)guanidine', 'Sulfaguanidine (INN)', 'CAS-57-67-0', 'NCGC00016252-01', 'Solfaguanidina', 'Sulginum', '4-Amino-N-diaminomethylene-benzenesulfonamide', '6190-55-2', 'DTXCID103609', 'Solfaguanidina [DCIT]', '[(p-Aminophenyl)sulfonyl]guanidine', '[(4-Aminophenyl)sulfonyl]guanidine', '1-[(p-Aminophenyl)sulfonyl]guanidine', 'Sulfaguanidinum [INN-Latin]', 'N(sup 1)-Guanylsulfanilamide', 'Sulfaguanidina [INN-Spanish]', 'N(sup 1)-Amidinosulfanilamide', 'Emerin (pharmaceutical) (VAN)', 'N1-Guanylsulfanilamide', 'SR-01000000167', 'EINECS 200-345-9', 'NSC 14041', '4-amino-N-[amino(imino)methyl]benzenesulfonamide', '61116-95-8', 'N(sup1)-Guanylsulfanilamide', 'N(sup1)-Amidinosulfanilamide', 'N(sup 1)-(Diaminomethylene)sulfanilamide', 'UNII-15XQ8043FN', 'Sulfaguanidine [INN:BAN:NF]', 'AI3-01048', '4-Amino-N-guanylbenzenesulfonamide', 'Sulfanilamide, N(sup 1)-amidino-', 'Ulfaguanidine,(S)', 'Prestwick_429', '2-sulfanilylguanidine', 'Spectrum_001412', 'N1-Guanidylsulfanilamide', 'amino[(4-aminophenyl)sulfonyl]carboxamidine', 'N-1-Amidinosulfanilamide', 'WLN: ZR DSWMYZUM', 'Prestwick0_000010', 'Prestwick1_000010', 'Prestwick2_000010', 'Prestwick3_000010', 'Spectrum2_001420', 'Spectrum3_001456', 'Spectrum4_000429', 'Spectrum5_001197', 'SULFAGUANIDINE [MI]', '4-amino-N-(diaminomethylidene)benzenesulfonamide', 'SCHEMBL93639', 'SCHEMBL93640', '4-aminophenylsulfonylguanidine', 'BSPBio_000019', 'BSPBio_002951', 'KBioGR_000758', 'KBioSS_001892', 'MLS000069712', 'DivK1c_000633', 'SPECTRUM1501146', 'SPBio_001500', 'SPBio_001940', 'SULFAGUANIDINE [MART.]', 'BPBio1_000021', 'SULFAGUANIDINE [WHO-DD]', 'CHEBI:94621', 'GTPL12639', 'HMS501P15', 'KBio1_000633', 'KBio2_001892', 'KBio2_004460', 'KBio2_007028', 'KBio3_002451', 'NINDS_000633', 'HMS1568A21', 'HMS1921J19', 'HMS2092H05', 'HMS2095A21', 'HMS3652J05', 'HMS3712A21', 'Pharmakon1600-01501146', '4-Amino-N-amidinobenzenesulfonamide', 'HY-B1267', 'NSC14041', 'SULFAGUANIDINE [EP IMPURITY]', 'Tox21_110329', 'BDBM50027795', 'CCG-38973', 'MFCD00038136', 'NSC757861', 's4175', 'SULFAGUANIDINE [EP MONOGRAPH]', 'AKOS000121440', 'AKOS000319495', ""N''-(4-aminobenzenesulfonyl)guanidine"", 'Sulfanilamide, N1-(diaminomethylene)-', 'Tox21_110329_1', '2-[(4-Aminobenzene)sulfonyl]guanidine', 'CS-4677', 'DB13726', 'NSC-757861', 'IDI1_000633', 'SMP1_000283', 'NCGC00018234-01', 'NCGC00018234-02', 'NCGC00018234-03', 'NCGC00018234-04', 'NCGC00018234-05', 'NCGC00018234-07', 'NCGC00024191-03', 'NCGC00024191-04', 'AC-10943', 'SMR000058191', 'SBI-0051658.P002', 'SBI-0051658.P003', '4-Amino-N-carbamimidoylbenzene-1-sulfonamide', 'AB00052220', 'NS00000003', 'SULFADIAZINE IMPURITY C [EP IMPURITY]', 'SW196658-2', 'EN300-34321', 'SULFADIMIDINE IMPURITY C [EP IMPURITY]', 'D02437', 'F85238', 'Sulfaguanidine 1000 microg/mL in Acetonitrile', 'AB00052220_15', 'AB00052220_16', '4-amino-N-(amino-imino-methyl)-benzenesulfonamide', '8R-0841', 'A914921', 'Q414886', 'Sulfaguanidine, VETRANAL(TM), analytical standard', '1N-amino(imino)methyl-4-amino-1-benzenesulfonamide', 'SR-01000000167-2', 'SR-01000000167-3', 'SR-01000000167-4', 'W-105451', '4-amino-N-[(E)-amino(imino)methyl]benzenesulfonamide', '4-amino-N-[(Z)-amino(imino)methyl]benzenesulfonamide', 'Z56758608', '1-Amino-4-(([amino(imino)methyl]amino)sulfonyl)benzene #', 'Sulfaguanidine, European Pharmacopoeia (EP) Reference Standard', '{[Amino(imino)methyl]amino}(4-aminophenyl)dioxo-lambda6-sulfane', '2-[(dioxidosulfanyl)amino]-1,9-dihydro-6H-purin-6-one[sulfaguanine]', 'QA9', 'sulfaguanidine', 'Sulfaguanidine', '57-67-0']"	214.052447	-1.2577199999999988	both	mcedrug	pluskal_fda_drugs_5005_I14_id
WPGGHFDDFPHPOB-BBWFWOEESA-N	WPGGHFDDFPHPOB	O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1	O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1	Mitiglinide	['Mitiglinide', '145375-43-5', 'Mitiglinide calcium', 'Mitiglinide [INN]', 'Kad-1229', 'D86I0XLB13', '(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid', 'KAD 1229', '(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid', '(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxidanylidene-2-(phenylmethyl)butanoic acid', 'MITIGLINIDE [MI]', '[2(s)-cis]-octahydro-gamma-oxo-alpha-(phenylmethyl)-2h-isoindole-2-butanoic acid', 'MITIGLINIDE [MART.]', 'UNII-D86I0XLB13', 'SCHEMBL49085', 'MITIGLINIDE [WHO-DD]', 'CHEMBL471498', 'DTXSID4048303', 'CHEBI:135349', 'WPGGHFDDFPHPOB-BBWFWOEESA-N', 'HY-B0682', 'AC-632', 'AKOS025149480', 'DB01252', 'CS-0009585', 'NS00068476', 'Q266321', '(S)-2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionic acid', '(-)-(2S,3A,7A-CIS)-A-BENZYLHEXAHYDRO-.GAMMA.-OXO-2-ISOINDOLINEBUTYRIC ACID', '(-)-(2S,3a,7a-cis)-alpha-Benzylhexahydro-gamma-oxo-2-isoindolinebutyric acid', '(S)-2-Benzyl-4-((3aR,7aS)-octahydro-2H-isoindol-2-yl)-4-oxobutanoic acid', '(S)-2-benzyl-4-((3aR,7aS)-1H-isoindol-2(3H,3aH,4H,5H,6H,7H,7aH)-yl)-4-oxobutanoic acid', '9I0', '145525-41-3', 'Calcium (S)-2-benzyl-4-((3aR,7aS)-hexahydro-1H-isoindol-2(3H)-yl)-4-oxobutanoate', '2H-Isoindole-2-butanoic acid, octahydro-gamma-oxo-alpha-(phenylmethyl)-, calcium salt (2:1), (alphaS,3aR,7aS)-', 'SCHEMBL305840', 'AKOS040759027', 'AS-80314', '(2S)-4-[(3aR,7aS)-octahydro-1H-isoindol-2-yl]-2-benzyl-4-oxobutanoic acid calcium dihydride', 'Mitiglinide (calcium)', 'Mitiglinide', 'Mitiglinide (calcium)', '145525-41-3']	315.183444	2.913890000000001	positive	mcedrug	pluskal_fda_drugs_5005_I14_id
HRWCVUIFMSZDJS-YKOWGRMDSA-N	HRWCVUIFMSZDJS	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(CC1C(=O)O)SCCS2	CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2	SCHEMBL7338593	['SCHEMBL7338593', 'CHEMBL2051988', 'HRWCVUIFMSZDJS-YKOWGRMDSA-N', 'PD167234', '7-[N-(1-carboethoxy-3-phenylpropyl)-(S)-alanyl]-1,4-dithia-7-azaspiro[4.4]nonane-8(S)-carboxylic acid', 'Spirapril (hydrochloride)', 'HY-A0230A', 'PD167233', 'CS-0031224', '94841-17-5', 'SCHEMBL7338593', 'Spirapril (hydrochloride)', '94841-17-5']	466.159614	2.3360900000000004	both	mcedrug	pluskal_fda_drugs_5005_I14_id
JVHXJTBJCFBINQ-ADAARDCZSA-N	JVHXJTBJCFBINQ	CCOc1ccc(Cc2c(Cl)ccc(C3OC(CO)C(O)C(O)C3O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	Dapagliflozin	['Dapagliflozin', '461432-26-8', 'BMS-512148', 'Forxiga', 'BMS 512148', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Dagagflozin', 'UNII-1ULL0QJ8UC', '1ULL0QJ8UC', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol', 'CHEBI:85078', 'LYN-045', '(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol', 'CHEMBL429910', 'DTXSID20905104', 'Dapagliflozin [USAN:INN]', 'QTERNMET COMPONENT DAPAGLIFOZIN', 'DAPAGLIFLOZIN COMPONENT QTERNMET', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'QTERNMET XR COMPONENT DAPAGLIFLOZIN', 'DAPAGLIFLOZIN COMPONENT OF QTERNMET XR', 'Forxiga (TN)', 'D-Glucitol, 1,5-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-, (1S)-', 'CHEMBL3125458', 'BMS512148', '(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'Dapagliflozin [USAN]', 'dapagliflozine', 'dapagliflozinum', 'Dapagliflozina', '(1S)-1,5-anhydro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)-D-glucitol', '(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', 'DAPAGLIFLOZIN?', 'S1548_Selleck', 'C-aryl glucoside, 6', 'DAPAGLIFLOZIN [MI]', 'DAPAGLIFLOZIN [INN]', 'Dapagliflozin (USAN/INN)', '2-(3-(4-Ethoxybenzyl)-4-chlorophenyl)-6-hydroxymethyltetrahydro-2H-pyran-3,4,5-triol', 'DAPAGLIFLOZIN [VANDF]', 'SCHEMBL157820', 'DAPAGLIFLOZIN [WHO-DD]', 'GTPL4594', 'BDBM20880', 'A10BK01', 'EX-A005', 'JVHXJTBJCFBINQ-ADAARDCZSA-N', 'BCPP000265', 'DTXCID101334207', 'DAPAGLIFLOZIN [ORANGE BOOK]', 'AMY18541', 'BDBM50448923', 'MFCD13182359', 's1548', 'AKOS005145763', 'BCP9000583', 'BL-0052', 'BMS5121458', 'CCG-229917', 'CS-0781', 'DB06292', 'EX-7214', 'NCGC00250402-09', 'AC-24699', 'BD164346', 'HY-10450', 'NS00099173', 'A25150', 'C22193', 'D08897', 'EN300-7407160', 'Q409898', 'J-500392', 'BRD-K58160573-001-01-3', 'BRD-K58160573-001-05-4', 'Z2235801883', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol; (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; (2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; BMS 512148; Dapagliflozin; Farxiga', '(2S, 3R, 4R, 5S, 6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol;BMS-512148', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol', 'LE6', '960404-48-2', 'Dapagliflozin propanediol', 'Dapagliflozin propanediol hydrate', 'dapagliflozin propanediol monohydrate', 'Farxiga', 'Dapagliflozin ((2S)-1,2-propanediol, hydrate)', 'Dapagliflozin S-propylene glycol monohydrate', 'UNII-887K2391VH', 'CHEBI:85079', 'BMS-512148-05', 'Dapagliflozin propylene glycol hydrate', '887K2391VH', 'Dapagliflozin propylene glycolate hydrate', 'dapagliflozin (S)-propylene glycol hydrate', 'Dapagliflozin propanediol [USAN]', 'DAPAGLIFLOZIN PROPYLENE GLYCOL', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-propane-1,2-diol;hydrate', 'XIGDUO COMPONENT DAPAGLIFLOZIN PROPANEDIOL', 'DAPAGLIFLOZIN PROPANEDIOL COMPONENT OF XIGDUO', 'DAPAGLIFLOZIN COMPOUND WITH (2S)-1,2-PROPANEDIOL HYDRATE', '(2S,3R,4R,5S,6R)-2-(4-CHLORO-3-(4-ETHOXYBENZYL)PHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL COMPOUND WITH (S)-PROPANE-1,2-DIOL (1:1) HYDRATE', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S)-propane-1,2-diol (1:1) monohydrate', 'Dapagliflozin propandiol monohydrate', 'DAPAGLIFLOZIN PROPYLENE GLYCOLATE HYDRATE [JAN]', '(2S)-propane-1,2-diol--(1S)-1,5-anhydro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)-D-glucitol--water (1/1/1)', '(2S)-propane-1,2-diol--(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol--water (1/1/1)', 'CHEMBL2103802', 'DTXSID00914678', 'EX-A2824', 'HY-10450A', 'MFCD28167768', 's5566', 'AKOS027250601', 'CCG-269711', 'AC-29230', 'AS-64915', 'Dapagliflozin (2S)-1,2-propanediol hydrate', 'F20667', 'BMS-512148 (2S)-1,2-propanediol, hydrate', '(S)-1,2-PROPANEDIOL DAPAGLIFLOZIN HYDRATE', 'A900162', 'DAPAGLIFLOZIN PROPANEDIOL MONOHYDRATE [WHO-DD]', 'Q27158320', 'DAPAGLIFLOZIN PROPANEDIOL MONOHYDRATE [EMA EPAR]', 'DAPAGLIFLOZIN COMPOUND WITH (2S)-1,2-PROPANEDIOL HYDRATE [MI]', '(2S)-propane-1,2-diol (2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate', '(2S,3R,4R,5S,6R)-2-(4-CHLORO-3-(4-ETHOXYBENZYL)PHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO- 2H-PYRAN-3,4,5-TRIOL, (2S)-PROPANE-1,2-DIOL (1:1) MONOHYDRATE', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (S)-propane-1,2-diol  hydrate', '1700615-13-9', 'Dapagliflozin', 'Dapagliflozin ((2S)-1,2-propanediol, hydrate)', '960404-48-2']	408.133966	1.2178599999999995	both	mcedrug	pluskal_fda_drugs_5005_I14_id
JWNPDZNEKVCWMY-VQHVLOKHSA-N	JWNPDZNEKVCWMY	CCOc1c(NC(=O)C=CCN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1	CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1	Neratinib	['Neratinib', '698387-09-6', 'HKI-272', 'Neratinib (HKI-272)', 'Nerlynx', 'HKI 272', 'UNII-JJH94R3PWB', 'JJH94R3PWB', 'PB-272', 'CDP-820', 'PB 272', '(2E)-N-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide', '(E)-N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', 'CHEMBL180022', '(E)-N-(4-((3-Chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', 'CHEBI:61397', 'DTXSID70220132', '698387-09-6 (free base)', 'HKI272', 'WAY-179272', '(2E)-N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', 'N-(4-(3-Chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamide', 'NERATINIB (MART.)', 'NERATINIB [MART.]', '(2e)-n-(4-((3-chloro-4-((pyridin-2-yl)methoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', '(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide', '2-Butenamide, N-(4-((3-chloro-4-(2-pyridinylmethoxy)phenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-, (2E)-', '876310-02-0', 'Neratinib [USAN]', 'Neratinib [USAN:INN]', 'neratinibum', 'Neratinib- Bio-X', '(2E)-N-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', '(2E)-N-[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide', 'NERATINIB [INN]', 'NERATINIB [MI]', 'Neratinib (USAN/INN)', 'NERATINIB [WHO-DD]', 'SCHEMBL571762', 'SCHEMBL571763', 'GTPL5686', 'AMY9255', 'DTXCID70142623', 'EX-A062', 'L10XE45', 'BCPP000151', 'BDBM50161957', 'MFCD09752958', 'NSC757439', 'NSC800803', 's2150', 'WAY-179272-B', 'AKOS005146340', 'AKOS025149637', 'BCP9000984', 'CCG-270036', 'DB11828', 'NSC-757439', 'NSC-800803', 'NCGC00241101-01', 'NCGC00241101-03', 'NCGC00241101-09', 'AC-25073', 'AS-16279', 'BN164645', 'HY-32721', 'N1062', 'NS00069565', 'A25338', 'D08950', 'EN300-7386009', 'Q-101402', 'Q6995920', 'BRD-K85606544-001-01-8', '(2E)-N-[4-[[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide', '(E)-4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(pyridin-2-ylmethoxy)-phenylamino]-3-cyano-7-ethoxy-quinolin-6-yl}-amide', '4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(pyridin-2-ylmethoxy)-phenylamino]-3-cyano-7-ethoxy-quinolin-6-yl}-amide', 'HKI-272; PB272;;(2E)-N-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;HKI-272', 'N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide', 'N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide', 'Neratinib', 'Neratinib', '698387-09-6']	556.198966	3.3279900000000016	both	mcedrug	pluskal_fda_drugs_5005_I14_id
FMJSMJQBSVNSBF-UHFFFAOYSA-N	FMJSMJQBSVNSBF	CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1	CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1	Octocrylene	['Octocrylene', '6197-30-4', '2-Ethylhexyl 2-cyano-3,3-diphenylacrylate', 'Octocrilene', '2-ETHYLHEXYL-2-CYANO-3,3-DIPHENYLACRYLATE', '2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester', '2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate', '5A68WGF6WM', 'Octocrilene [INN]', '2-Cyano-3,3-diphenylacrylic Acid 2-Ethylhexyl Ester', 'NSC-760433', 'MLS002454364', 'DTXSID9025299', 'Octocrilene (INN)', 'Parsol 340', 'UV-3039', 'NCGC00091585-03', 'NCGC00091585-05', 'ANTHELIOS SX COMPONENT OCTOCRYLENE', 'SMR001371988', 'CAPITAL SOLEIL COMPONENT OCTOCRYLENE', 'OCTOCRYLENE COMPONENT OF ANTHELIOS SX', 'OCTOCRYLENE COMPONENT OF CAPITAL SOLEIL', 'OCTOCRILENE (MART.)', 'OCTOCRILENE [MART.]', '2-Ethylhexyl 2-cyano-3,3-diphenylacrylate, 97%', 'OCTOCRYLENE (USP-RS)', 'OCTOCRYLENE [USP-RS]', 'DTXCID205299', 'Octocrylene [USAN]', 'Octocrileno', 'Octocrilenum', 'OCTOCRYLENE (USP IMPURITY)', 'OCTOCRYLENE [USP IMPURITY]', 'OCTOCRYLENE (USP MONOGRAPH)', 'OCTOCRYLENE [USP MONOGRAPH]', 'Octocrilenum [INN-Latin]', 'Octocrileno [INN-Spanish]', 'UV Absorber-3', 'CAS-6197-30-4', 'CCRIS 4814', 'EINECS 228-250-8', 'Octocrylene [USAN:USP]', 'UNII-5A68WGF6WM', 'Octocrilen', '2-Ethylhexyl 2-cyano-3,3-diphenyl-2-acrylate', '2-Ethylhexyl 2-cyano-3,3-diphenyl-2-propenoate', '2-Cyano-3,3-diphenyl-2-propenoic acid 2-ethylhexyl ester; 2-Ethylhexyl 2-cyano-3,3-diphenyl-prop-2-enoate; Octocrylene; 2-Ethylhexyl 2-cyano-3,3-diphenylacrylate|Parsol 340', 'Octocrylene (USP)', 'Neo heliopan 303', 'Uvinul N539', '2-ETHYLHEXYL 2-CYANO-3,3-DIPHENYL-PROP-2-ENOATE', 'Uvinul N-539', 'OCTOCRYLENE [MI]', 'OCTOCRYLENE [INCI]', 'EC 228-250-8', 'SCHEMBL16483', 'OCTOCRILENE [WHO-DD]', '80135-31-5', 'cid_22571', 'Octocrylene, analytical standard', 'CHEMBL1201147', 'BDBM74416', 'OCTOCRYLENE [ORANGE BOOK]', 'CHEBI:135526', 'HMS3039D04', 'AMY40810', 'BCP15293', 'HY-A0087', 'Octyl 2-Cyano-3,3-diphenylacrylate', 'Tox21_111153', 'Tox21_200236', '2-CYANO-3,3-DIPHENYL-2-PROPENOIC ACID, 2-ETHYLHEXYL ESTER', 'MFCD00059260', 's1750', 'AKOS015900539', 'Tox21_111153_1', 'AC-7027', 'CCG-268181', 'CS-4296', 'NSC 760433', 'NCGC00091585-01', 'NCGC00091585-04', 'NCGC00091585-06', 'NCGC00257790-01', 'AS-13821', '2-ethylhexyl 2-cyano-3,3-diphenyl-acrylate', '2-ethylhexyl alpha-cyano-beta-phenylcinnamate', '2-ethylhexyl-alpha-cyano-beta-phenylcinnamate', 'FT-0612234', 'NS00010308', 'D05227', 'D70471', 'A833511', 'Q424805', 'SR-01000864577', 'Q-201499', 'SR-01000864577-2', '2-cyano-3,3-diphenyl-acrylic acid 2-ethylhexyl ester', '2-cyano-3,3-diphenyl-acrylic acid 2-ethyl-hexyl ester', '(7-Methoxy-8-(3-methyl-2-buten-1-yl)-2H-chromen-2-one)', 'Octocrylene, United States Pharmacopeia (USP) Reference Standard', 'Octocrylene, Pharmaceutical Secondary Standard; Certified Reference Material', 'Octocrylene', 'Octocrylene', '6197-30-4']	361.204179	5.662260000000006	positive	mcedrug	pluskal_fda_drugs_5005_I14_id
VJYKVCURWJGLPG-IQZGDKDPSA-N	VJYKVCURWJGLPG	CN(C)c1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1	CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1	Omadacycline	['Omadacycline', 'Amadacycline', '389139-89-3', 'nuzyra', 'PTK 0796', 'Omadacycline [USAN]', 'PTK-0796', 'PTK 0796;Amadacycline', 'BAY 73-6944', '090IP5RV8F', '389139-89-3 (free base)', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', 'Omadacycline (USAN)', '(4S,4aS,5aR,12aS)-4,7-bis(Dimethylamino)-9-(((2,2-dimethylpropyl)amino)methyl)- 3,10,12,12a- tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2- carboxamide', 'Omadacycline [USAN:INN]', 'UNII-090IP5RV8F', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[(2,2-dimethylpropyl)amino]methyl]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'MK-2764', 'OMADACYCLINE [MI]', 'OMADACYCLINE [INN]', 'OMADACYCLINE [WHO-DD]', 'SCHEMBL1525961', '9-neopentylaminomethylminocycline', 'CHEMBL1689772', 'SCHEMBL17150976', 'SCHEMBL20952297', 'GTPL10839', 'PTK-796', 'PTK0796', 'CHEBI:177758', 'DTXSID201027687', 'BCP12946', 'EX-A4252', 'compound 6 [PMID: 21302930]', 'CS-1338', 'DB12455', 'BAY-73-6944', 'BAY-73-7388', 'NCGC00378946-03', 'AC-33245', 'HY-14865', 'NS00069930', 'PTK 0796, BAY 73-6944', 'D09647', 'E80520', 'EN300-20385155', 'Q15426992', '(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-((neopentylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)-3,10,12,12A- TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-(((2,2- dimethylpropyl)amino)methyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a- tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'U3B', 'Omadacycline (hydrochloride)', '1196800-39-1', 'Omadacycline', 'Omadacycline (hydrochloride)', '1196800-39-1']	556.2897	0.1585500000000048	both	mcedrug	pluskal_fda_drugs_5005_I15_id
DMKSVUSAATWOCU-HROMYWEYSA-N	DMKSVUSAATWOCU	CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	Loteprednol etabonate	['Loteprednol etabonate', '82034-46-6', 'Lotemax', 'Alrex', 'HGP-1', 'Inveltys', 'CDDD-5604', 'P-5604', 'CHEBI:31784', 'CDDD 5604', 'UNII-YEH1EZ96K6', 'HGP 1', 'YEH1EZ96K6', 'EYSUVIS', 'DTXSID2046468', 'KPI-121', 'chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate', 'Loteprednol etabonate Opphthalmic suspension', 'DTXCID0026468', 'P 5604', 'Chloromethyl 11beta,17-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate, 17-(ethyl carbonate)', 'ZYLET COMPONENT LOTEPREDNOL ETABONATE', 'LOTEPREDNOL ETABONATE COMPONENT OF ZYLET', '(11b,17a)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-Androsta-1,4-diene-17-carboxylic acid chloromethyl ester', 'chloromethyl 17alpha-[(ethoxycarbonyl)oxy]-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate', 'Loterox', 'Locort', 'LOTEPREDNOL ETABONATE (MART.)', 'LOTEPREDNOL ETABONATE [MART.]', 'Androsta-1,4-diene-17-carboxylic acid, 17-((ethoxycarbonyl)oxy)-11-hydroxy-3-oxo-, chloromethyl ester, (11beta,17alpha)-', 'Lotemax (TN)', 'CAS-82034-46-6', 'CEHOAC', 'Etabonate, Loteprednol', 'Loteprednol etabonate [USAN]', 'Airex', 'Lotemax SM', 'Loteprednol etabonate (JAN/USAN)', 'Loteprednoletabonate', 'NCGC00164594-01', 'chloromethyl 17alpha-((ethoxycarbonyl)oxy)-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate', 'IDR-90102', 'IDR-90103', 'SCHEMBL23907', 'MLS001424221', 'CDDD5604', 'GTPL7085', 'CHEMBL1200865', 'DMKSVUSAATWOCU-HROMYWEYSA-N', 'HMS2051F16', 'HMS2232J09', 'HMS3715N06', 'LOTEPREDNOL ETABONATE [MI]', 'Loteprednol etabonate [USAN:JAN]', 'LOTEPREDNOL ETABONATE [JAN]', 'BCP28645', 'Tox21_112219', 'BDBM50248301', 'LOTEPREDNOL ETABONATE [VANDF]', 's1669', 'AKOS005145741', 'LOTEPREDNOL ETABONATE [WHO-DD]', 'Tox21_112219_1', 'CCG-101041', 'CS-0900', 'DB14596', 'GS-3599', 'NC00291', 'Chloromethyl 17 ethoxycarbonyloxy 11 hydroxy 3 oxoandrosta 1,4 diene 17 carboxylate', 'chloromethyl 17-ethoxycarbonyloxy-11-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylate', 'Loteprednol Etabonate, >=98% (HPLC)', 'NCGC00164594-02', 'HY-17358', 'SMR000469178', 'LOTEPREDNOL ETABONATE [ORANGE BOOK]', 'L0327', 'NS00003818', 'D01689', 'AB00698349-05', 'AB00698349-07', 'AB00698349_08', 'EN300-19768286', 'Q3837481', 'ANDROSTA-1,4-DIENE-17-CARBOXYLIC ACID, 17-((ETHOXYCARBONYL)OXY)-11-HYDROXY-3-OXO-, CHLOROMETHYL ESTER, (11.BETA.,17.ALPHA.)-', 'Androsta-1,4-diene-17-carboxylic Acid, 17-((ethoxycarbonyl)oxy)-11-hydroxy-3-oxo-, chloromethyl Ester,(11beta,17alpha)-', 'chloromethyl (1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(ethoxycarbonyl)oxy]-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylate', 'chloromethyl (1S,2R,10S,11S,14R,15S,17S)-14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate', 'Chlorometyl 17alpha-((ethoxycarbonyl)oxy)-11beta-hydroxy-3-oxoandrosla-1,4-diene-17beta-carboxylate', 'Loteprednol etabonate', 'Loteprednol Etabonate', '82034-46-6']	466.175831	3.9165000000000014	both	mcedrug	pluskal_fda_drugs_5005_I15_id
NMKSAYKQLCHXDK-UHFFFAOYSA-N	NMKSAYKQLCHXDK	CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1	CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1	fendiline	['fendiline', '13042-18-7', '3,3-diphenyl-N-(1-phenylethyl)propan-1-amine', 'Fendilinum', 'Fendiline [INN]', 'Phendilin; dl-Fendiline', 'Fendilin', 'CHEMBL254832', 'Fendiline (INN)', 'Benzenepropanamine, .gamma.-phenyl-N-(1-phenylethyl)-', 'S253D559A8', 'N-(3,3-Diphenylpropyl)-.alpha.-methylbenzylamine', 'Fendilina', 'Phendilin', 'Fendilinum [INN-Latin]', 'Fendilina [INN-Spanish]', 'NCGC00018223-06', 'EINECS 235-915-6', 'SPBio_001131', 'UNII-S253D559A8', 'Benzenepropanamine, gamma-phenyl-N-(1-phenylethyl)-', 'Spectrum_000443', 'FENDILINE [MI]', 'Prestwick0_000270', 'Prestwick1_000270', 'Prestwick2_000270', 'Prestwick3_000270', 'Spectrum2_001006', 'Spectrum3_001436', 'Spectrum4_000417', 'Spectrum5_001302', 'FENDILINE [WHO-DD]', 'SCHEMBL63814', 'BSPBio_000120', 'BSPBio_003172', 'KBioGR_000714', 'KBioSS_000923', 'DivK1c_000604', 'SPBio_002339', 'Benzylamine, N-(3,3-diphenylpropyl)-.alpha.-methyl-', 'BPBio1_000132', 'DTXSID5048473', 'BDBM61401', 'CHEBI:94434', 'cid_5702162', 'HY-B0984A', 'KBio1_000604', 'KBio2_000923', 'KBio2_003491', 'KBio2_006059', 'KBio3_002392', 'NINDS_000604', 'NMKSAYKQLCHXDK-UHFFFAOYSA-N', 'AKOS022180841', 'DB08980', 'IDI1_000604', 'QTL1_000037', 'NCGC00018223-02', 'SBI-0051635.P002', 'N-(1-Phenylethyl)-3,3-diphenylpropylamine', 'N-(3,3-diphenylpropyl)-1-phenylethylamine', 'AB00053592', 'CS-0013595', 'FT-0736508', 'NS00005501', '3,3-Diphenyl-N-(1-phenylethyl)-1-propanamine', 'D07185', 'AB00053592_14', '3,3-Diphenyl-N-(1-phenylethyl)-1-propanamine #', 'Q999767', '3,3-diphenylpropyl(1-phenylethyl)amine;hydrochloride', 'BRD-A71033472-003-05-6', 'BRD-A71033472-003-15-5', '3,3-diphenyl-N-(1-phenylethyl)-1-propanamine;hydrochloride', 'Fendiline hydrochloride', '13636-18-5', 'Fendiline (hydrochloride)', 'Fendiline HCl', 'MLS000069570', 'DTXSID2045860', 'Benzenepropanamine, gamma-phenyl-N-(1-phenylethyl)-, hydrochloride (1:1)', 'NSC-757826', 'NCGC00094891-01', '3,3-diphenyl-N-(1-phenylethyl)propan-1-amine hydrochloride', 'SMR000058827', 'DTXCID0025860', 'HEM3Z10IIK', '3,3-diphenyl-N-(1-phenylethyl)propan-1-amine;hydrochloride', 'Benzenepropanamine, .gamma.-phenyl-N-(1-phenylethyl)-, hydrochloride (1:1)', 'SR-01000003123', 'Cordan', 'Prestwick_568', 'Fendilinehydrochloride', 'Sensit (TN)', 'FENDILAR', 'SENSITE', 'Opera_ID_555', 'CAS-13636-18-5', 'MLS001076126', 'MLS002222223', 'SCHEMBL666530', 'SPECTRUM1501026', 'CHEMBL1405922', 'NJXWZWXCHBNOOG-UHFFFAOYSA-N', 'REGID_for_CID_5702162', '3,3-Diphenyl-N-(1-phenylethyl)propan-1-amine,hydrochloride', 'HMS1568F22', 'HMS1921D11', 'Pharmakon1600-01501026', 'HY-B0984', 'FENDILINE HYDROCHLORIDE [MI]', 'Tox21_111351', 'Benzenepropanamine, .gamma.-phenyl-N-(1-phenylethyl)-, hydrochloride', 'CCG-40224', 'MFCD00079301', 'NSC757826', 's5279', 'AKOS030526089', 'Tox21_111351_1', 'CS-4475', 'FENDILINE HYDROCHLORIDE [MART.]', 'FENDILINE HYDROCHLORIDE [WHO-DD]', 'NCGC00094891-02', 'NCGC00094891-03', 'NCGC00094891-04', 'MS-25449', 'D07943', 'F85206', 'N-(3,3-Diphenylpropyl)-alpha-methylbenzylamine', 'A807067', 'J-006837', 'SR-01000003123-3', 'SR-01000003123-4', 'Q27279890', 'N-(3,3-Diphenylpropyl)-?-methylbenzylamine hydrochloride', 'N-(3-Dimethoxymethylpyridin-4-yl)-2,2-dimethylpropionamide', 'Benzenepropanamine,g-phenyl-N-(1-phenylethyl)-,hydrochloride(1:1)', 'N-(2-BENZHYDRYLETHYL)-.ALPHA.-METHYLBENZYLAMINE HYDROCHLORIDE', 'Benzenepropanamine, |A-phenyl-N-(1-phenylethyl)-, hydrochloride (1:1)', 'BENZYLAMINE, N-(3,3-DIPHENYLPROPYL)-.ALPHA.-METHYL-, HYDROCHLORIDE', 'fendiline', 'Fendiline (hydrochloride)', '13636-18-5']	315.1987	5.3952700000000045	positive	mcedrug	pluskal_fda_drugs_5005_I15_id
QXKHYNVANLEOEG-UHFFFAOYSA-N	QXKHYNVANLEOEG	COc1c2oc(=O)ccc2cc2c1occ2	COc1c2oc(=O)ccc2cc2c1occ2	methoxsalen	"['methoxsalen', '8-Methoxypsoralen', '298-81-7', 'XANTHOTOXIN', 'Meladinine', 'Oxypsoralen', '9-Methoxy-7H-furo[3,2-g]chromen-7-one', '8-MOP', 'Oxsoralen', 'Xanthotoxine', 'Ammoidin', 'Puvalen', 'Meladinin', 'Meloxine', 'Uvadex', 'Meladoxen', 'Ammodin', '8-Methoxypsoralene', 'Methoxa-Dome', 'New-Meladinin', 'Zanthotoxin', 'Puvamet', 'Oxsoralen-ultra', '9-Methoxypsoralen', 'Geroxalen', 'Methoxalen', 'Oxsoralen lotion', 'Psoralon-MOP', '8-Methoxyfuranocoumarin', 'Proralone-mop', '8-MP', 'O-methylxanthotoxol', 'Vitpso', 'Ultra Mop', '9-methoxyfuro[3,2-g]chromen-7-one', ""8-Methoxy-2',3',6,7-furocoumarin"", '9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one', 'NCI-C55903', 'Methoxsalene', 'Metoxalen', 'Metoxaleno', '8-methoxsalen', ""8-Methoxy-4',5',6,7-furocoumarin"", 'Methoxy-8-psoralen', 'NSC45923', '6-Hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone', '7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-', 'NSC 45923', ""8-Methoxy-4',5':6,7-furocoumarin"", 'CCRIS 2083', 'HSDB 2505', 'UNII-U4VJ29L7BQ', ""8-Methoxy-(furano-3'.2':6.7-coumarin)"", ""8-Methoxy-[furano-3'.2':6.7-coumarin]"", 'EINECS 206-066-9', 'U4VJ29L7BQ', '8-methoxy psoralen', 'NSC-45923', '9-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one', 'BRN 0196453', 'Methoxsalen-13CD3', 'DTXSID8020830', '7H-Furo(3,2-G)(1)benzopyran-7-one, 9-methoxy-', 'CHEBI:18358', 'Methoxsalen (Oxsoralen)', '9-Methoxy-7H-furo(3,2-g)benzopyran-7-one', 'SM-88 COMPONENT METHOXSALEN', 'MFCD00005009', '9-Methoxyfuro(3,2-g)chromen-7-one', '5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, delta-lactone', 'CHEMBL416', 'Oxsoralen Ultra', 'DTXCID40830', 'Methoxsalen [USP:BAN:JAN]', '8-Methoxy-6,7-furanocoumarin', '9-(methyloxy)-7H-furo[3,2-g]chromen-7-one', 'Psoralen-mop', '5-19-06-00015 (Beilstein Handbook Reference)', '9-METHOXY-2H-FURO[3,2-G]CHROMEN-2-ONE', 'Meladinin (VAN)', 'NCGC00016418-07', 'CAS-298-81-7', 'Methoxaten', 'Oxoralen', '7-Furocoumarin', 'METHOXSALEN (IARC)', 'METHOXSALEN [IARC]', '8 Methoxypsoralen', 'METHOXSALEN (MART.)', 'METHOXSALEN [MART.]', 'METHOXSALEN (USP-RS)', 'METHOXSALEN [USP-RS]', 'Methoxsalen (USP:BAN:JAN)', '1246819-63-5', 'Deltapsoralen', 'Dltasoralen', 'METHOXSALEN (USP MONOGRAPH)', 'METHOXSALEN [USP MONOGRAPH]', 'Methoxsalen, 8-', 'SMR000071170', '9-methoxy-7H-furo(3,2-g)chromen-7-one', '8-Methoxypsoralen with ultraviolet A therapy', 'OXSORALEN (TN)', 'SR-01000629727', 'Methoxsalen plus ultraviolet radiation', 'methoxypsoralen', 'Mopsoralen', 'Puvasoralen', 'Oxoralen-Ultra', '9-Methoxyfuro[3,2-g][1]benzopyran-7-one', 'Prestwick_661', '9-methoxyfurano[3,2-g]chromen-2-one', 'Spectrum_001023', 'ST041029', ""8-Methoxy(furano-3'.2':6.7-coumarin)"", 'METHOXSALEN [MI]', 'Prestwick0_000479', 'Prestwick1_000479', 'Prestwick2_000479', 'Prestwick3_000479', 'Spectrum2_001052', 'Spectrum3_000499', 'Spectrum4_000052', 'Spectrum5_001891', 'METHOXSALEN [JAN]', 'UVADEX (TN)', 'Xanthotoxin (Methoxsalen)', 'X0009', 'METHOXSALEN [HSDB]', 'Methoxsalen (JP17/USP)', 'METHOXSALEN [VANDF]', '8-MOP;Xanthotoxin;Ammoidin', '7H-Furo[3, 9-methoxy-', 'Oprea1_166319', 'SCHEMBL19168', 'BSPBio_000618', 'BSPBio_001997', 'KBioGR_000543', 'KBioSS_001503', 'METHOXSALEN [WHO-DD]', '8MO', 'MLS000062633', 'MLS002303011', 'DivK1c_000763', 'SPECTRUM1500400', 'SPBio_001004', 'SPBio_002557', 'BPBio1_000680', 'MEGxp0_000095', 'Xanthotoxin, analytical standard', 'Methoxsalen (8-Methoxypsoralen)', 'ACon1_000174', 'GTPL12457', 'HMS502G05', 'KBio1_000763', 'KBio2_001503', 'KBio2_004071', 'KBio2_006639', 'KBio3_001497', 'METHOXSALEN [ORANGE BOOK]', ""8-Methoxy-2',6,7-furocoumarin"", ""8-Methoxy-4',6,7-furocoumarin"", 'NINDS_000763', 'HMS1569O20', 'HMS1920N05', 'HMS2091D20', 'HMS2096O20', 'HMS2269P03', 'HMS3259L13', 'HMS3655B05', 'HMS3884K16', 'Pharmakon1600-01500400', '5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, .delta.-lactone', 'BCP28212', 'Tox21_110432', 'Tox21_201767', 'Tox21_302816', '8-Methoxypsoralen;Xanthotoxin;8-MOP', 'BDBM50041234', 'CCG-36366', 'NSC757114', 's1952', 'WLN: T C566 DO LVOJ BO1', '8-Methoxypsoralen, analytical standard', 'AKOS000277012', 'Tox21_110432_1', '9-Methoxy-furo[3,2-g]chromen-7-one', 'AC-4259', 'AM84906', 'CS-1983', 'DB00553', 'DS-5159', 'NC00652', 'NSC-757114', 'SDCCGMLS-0042377.P002', 'IDI1_000763', ""8-methoxy-2'',3'',6,7-furocoumarin"", ""8-methoxy-4'',5'':6,7-furocoumarin"", 'NCGC00016418-01', 'NCGC00016418-02', 'NCGC00016418-03', 'NCGC00016418-04', 'NCGC00016418-05', 'NCGC00016418-06', 'NCGC00016418-08', 'NCGC00016418-09', 'NCGC00016418-10', 'NCGC00016418-11', 'NCGC00016418-12', 'NCGC00016418-14', 'NCGC00016418-15', 'NCGC00060938-02', 'NCGC00060938-03', 'NCGC00060938-04', 'NCGC00060938-05', 'NCGC00060938-06', 'NCGC00178871-01', 'NCGC00178871-02', 'NCGC00178871-03', 'NCGC00256435-01', 'NCGC00259316-01', 'HY-30151', 'NCI60_004085', ""8-Methoxy(furano-3',2':6,7-coumarin)"", 'SBI-0051443.P003', 'FT-0602101', 'FT-0671145', 'NS00004875', 'SW167762-4', ""8-methoxy-[furano-3''.2'':6.7-coumarin]"", '9-Methoxy-7H-furo[3,2-g]chromen-7-one #', 'EN300-52504', 'C01864', 'D00139', 'AB00052042-14', 'AB00052042-15', 'AB00052042_16', 'AB00052042_17', 'A820092', 'Q408570', 'Q-100381', 'SR-01000629727-2', 'SR-01000629727-4', 'BRD-K63430059-001-03-2', 'BRD-K63430059-001-06-5', 'BRD-K63430059-001-09-9', 'Z754918916', 'Methoxsalen, United States Pharmacopeia (USP) Reference Standard', '5-BENZOFURANACRYLIC ACIDE, 6-HYDROXY-7-METHOXY-, DELTA-LACTONE', '12692-94-3', 'methoxsalen', 'Methoxsalen', '298-81-7']"	216.042259	2.1284400000000003	positive	mcedrug	pluskal_fda_drugs_5005_I15_id
HTIQEAQVCYTUBX-UHFFFAOYSA-N	HTIQEAQVCYTUBX	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	amlodipine	['amlodipine', '88150-42-9', 'Norvasc', 'Amlocard', 'Coroval', 'Lipinox', 'Amlodipino', 'Amlodipinum', 'Amlodipine Free Base', 'AMLODIPINE BASE', 'Caduet', 'Istin', 'Amlodipinum [Latin]', 'CHEBI:2668', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Amlodis', 'UNII-1J444QC288', 'HSDB 7079', 'HGP0904', 'UK-4834011', 'HGP-0904', 'Norvasc (TN)', 'CKD-330 COMPONENT AMLODIPINE', '1J444QC288', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXSID7022596', 'EC 425-820-1', 'Amlodipino [Spanish]', '88150-42-9 (free base)', 'Amlodipinum (Latin)', 'MFCD00864687', '(R)-Amlodipine-d4', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', 'Amlodipine [INN:BAN]', 'AMLODIPINE (MART.)', 'AMLODIPINE [MART.]', 'Racemic Amlodipine', '(RS)-3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylat', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-', '3-ethyl 5-methyl 2-{[(2-aminoethyl)oxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'SR-05000001461', 'NCGC00165957-04', 'Amlodipine 100 microg/mL in Acetonitrile', 'amlodipina', '(RS)-3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[2-aminoethoxymethyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', 'amlodipine (NORVASC)', 'AMLODIPINE [MI]', 'Amlodipine (USP/INN)', 'AMLODIPINE [INN]', 'Spectrum2_000486', 'Spectrum3_001004', 'Spectrum4_001132', 'Spectrum5_001550', 'AMLODIPINE [VANDF]', 'AMLODIPINE [WHO-DD]', 'CHEMBL1491', 'SCHEMBL26478', 'BSPBio_002727', 'KBioGR_001643', '3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'MLS001401409', 'AMLODIPINE [EMA EPAR]', 'BIDD:GT0810', 'SPBio_000351', 'DTXCID302596', 'GTPL6981', 'AMLODIPINE [ORANGE BOOK]', 'CHEMBL3211346', 'CHEMBL3304444', 'KBio3_001947', 'C08CA01', 'Copalia (amlodipine + valsartan)', 'Morphine Sulfate Pentahydrate USP', 'BCPP000403', 'HMS2052N03', 'HMS2089H07', 'HMS2231K08', 'HMS3370G17', 'HMS3394N03', 'HMS3651I04', 'HMS3713C10', 'BCP02420', 'HY-B0317', 'BDBM50088383', 's1905', 'AKOS015843475', 'AC-4535', 'BCP9000295', 'CCG-101157', 'CCG-220414', 'DB00381', 'NC00407', 'NCGC00165957-01', 'NCGC00165957-02', 'NCGC00165957-03', 'NCGC00165957-05', 'NCGC00165957-07', '3-Ethyl 5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', 'AS-13747', 'BA164164', 'CPD000469198', 'O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'PD003146', 'PD033068', 'SMR000469198', 'SY104813', 'UK-48340', 'FT-0602653', 'FT-0657130', 'FT-0662111', 'FT-0662112', 'NS00000043', 'SW220228-1', 'C06825', 'D07450', 'EN300-708796', 'AB01209618-01', 'AB01274726-01', 'AB01274726-02', 'AB01274726_03', 'AB01274726_04', 'AB01274726_05', 'Katerzia (amlodipine oral suspension, 1 mg/mL)', 'A842481', 'Q411347', 'Katerzia&reg (amlodipine oral suspension, 1 mg/mL)', 'SR-05000001461-3', 'SR-05000001461-4', 'SR-05000001461-5', 'BRD-A22032524-074-02-4', 'BRD-A22032524-074-03-2', 'BRD-A22032524-074-04-0', '2-(2-aminoethoxy)methyl-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methylester', '2-[2-Aminoethoxymethyl]-3-ethoxycarbonyl-4-(2-chlorophenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE', '3-ethyl 5-methyl ester 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid', '3-Ethyl 5-methylester, (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl 5-methylester, (+/-)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylate', '3-Ethyl-5-methyl (.+/-.)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-1-deuterio-2-[2-(dideuterioamino)ethoxymethyl]-6-methyl-4H-pyridine-3,5-dicarboxylate', 'amlodipine', 'Amlodipine', '88150-42-9']	408.1452	2.211590000000001	both	mcedrug	pluskal_fda_drugs_5005_I15_id
FBOUYBDGKBSUES-VXKWHMMOSA-N	FBOUYBDGKBSUES	O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1	O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1	Solifenacin	['Solifenacin', '242478-37-1', 'Soliten', '(+)-Solifenacin', 'UNII-A8910SQJ1U', 'Solifenacin (INN)', 'A8910SQJ1U', 'YM-905', 'NSC-759144', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'DTXSID3048289', 'YM 905', 'NSC 759144', 'SOLIFENACIN [INN]', '(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate', 'Solifenacin [INN:BAN]', '(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate', 'CHEMBL1200803', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,1-azabicyclo(2.2.2)oct-3-yl ester, (R-(R*,S*))-', 'YM905 (free base)', 'NCGC00168778-01', 'solifenacine', 'solifenacinum', 'Solifenacina', '((8r)-1-azabicyclo(2.2.2)octan-8-yl) (1s)-1-phenyl-3,4-dihydro-1h-isoQUINOLINE-2-carboxylate', '[(8R)-1-azabicyclo[2.2.2]octan-8-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'solifenacin-succinate', 'SOLIFENACIN [MI]', 'SOLIFENACIN [VANDF]', 'CHEMBL1734', 'SOLIFENACIN [WHO-DD]', 'SCHEMBL188493', 'GTPL7483', 'SCHEMBL9971260', 'DTXCID8028264', 'G04BD08', 'CHEBI:135530', 'FBOUYBDGKBSUES-VXKWHMMOSA-N', 'HMS3886O15', 'HY-A0034', 'BDBM50344284', 'BDBM50370682', 's5238', 'AKOS015896445', 'CCG-268199', 'CS-8096', 'DB01591', 'NCGC00168778-06', 'NS00098872', 'D08522', 'D95831', 'AB01565949_02', 'EN300-20176688', 'EN300-20343692', '(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate', '[(3r)-1-azabicyclo[2.2.2]octan-3-yl](1s)-1-phenyl-3,4-dihydro-1hisoquinoline-2-carboxylate', '1172613-99-8', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,(3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-', 'Solifenacin', 'Solifenacin', '242478-37-1']	362.199428	3.700770000000003	positive	mcedrug	pluskal_fda_drugs_5005_I15_id
UTNUDOFZCWSZMS-YFHOEESVSA-N	UTNUDOFZCWSZMS	CC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	Teriflunomide	"['Teriflunomide', '163451-81-8', '108605-62-5', 'Aubagio', 'Flucyamide', 'A77 1726', 'HMR1726', '(Z)-2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide', 'HMR-1726', 'HMR 1726', 'SU 20', 'A 771726', 'A-771726', 'A 77-1726', 'teriflunomida', 'teriflunomidum', 'CHEBI:68540', 'A771726', 'UNII-1C058IKG3B', '1C058IKG3B', '2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide', '(E/Z)-Teriflunomide', '(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide', '(Z)-2-cyano-alpha,alpha,alpha-trifluoro-3-hydroxy-p-crotonotoluidide', '2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-, (2Z)-', 'N-(4-Trifluoromethylphenyl)-2-cyano-2-hydroxycrotonamide', '2-hydroxyethylidene-cyanoacetic acid-4-trifluoromethyl anilide', 'A 1726', '2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide', '(2z)-2-Cyano-3-Hydroxy-N-[4-(Trifluoromethyl)phenyl]but-2-Enamide', '2-Butenamide, 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-', 'DTXSID80893457', 'Teriflunomide(Random Configuration)', 'A77-1726', 'Teriflunomide (USAN)', 'Teriflunomide [INN]', '2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-', 'TERIFLUNOMIDE [USAN]', 'TERIFLUNOMIDE (EP MONOGRAPH)', 'TERIFLUNOMIDE [EP MONOGRAPH]', '(Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide', '(Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide.', 'MFCD00910058', 'RS 61980', '2-Butenamide, 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-, (Z)-', '2-BUTENAMIDE, 2-CYANO-3-HYDROXY-N-(4-(TRIFLUOROMETHYL)PHENYL)-, (2Z)-', 'LEFLUNOMIDE IMPURITY B (EP IMPURITY)', 'LEFLUNOMIDE IMPURITY B [EP IMPURITY]', 'Teriflunomide [USAN:INN]', 'A77 1726 (E/Z) Mixture', '2-cyano-3-hydroxy-n-[4-(trifluoromethyl)phenyl]-2-butenamide', '2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide', '(2Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide', '(Z)-2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide', 'A26', 'Aubagio (TN)', 'SU-0020', 'RS-61980', ""(Z)-2-Cyano-alpha'alpha'alpha-trifluoro-3-hydroxy-p-crotonotoluidide"", 'TERIFLUNOMIDE [MI]', '(2Z)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylidene]-3-oxobutanenitrile', 'DIMETHYL APROBARBITAL', 'SCHEMBL22661', 'TERIFLUNOMIDE [VANDF]', 'Teriflunomide(A-771726)', 'Teriflunomide, A77 1726', 'TERIFLUNOMIDE [WHO-DD]', '2-Cyano-3-OH-N-(4-trifluoromethylphenyl)croton amide', 'GTPL6844', 'L04AA31', 'DTXCID401323471', 'TERIFLUNOMIDE [ORANGE BOOK]', '(2Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide', 'BDBM50018011', 'NSC766118', 's4169', 'AKOS015994773', 'CCG-267145', 'DB08880', 'LE-0275', 'NSC-766118', 'NCGC00263218-07', 'NCGC00263218-13', 'AC-26446', 'HY-110159', 'CS-0033021', 'SW219377-1', 'T3287', 'D10172', 'EN300-189832', 'AB01565775_02', 'A801897', 'A882574', 'J-010046', 'Q3077133', 'N-(4-trifluoromethylphenyl)-2-cyano-3-hydroxycrotonamide', 'Z1878131003', 'N-[4-(Trifluoromethyl)phenyl]-2-cyano-3-hydroxycrotonamide', '2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2Z-butenamide', 'A 77-1726;A771726;HMR1726;CAS# 108605-62-5', '(2Z)-2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide (Teriflunomide)', 'A 1726, A77-1726, A771726, Flucyamide, HMR 1726, N-(4-Trifluoromethylphenyl)-2-cyano-3-hydroxycrotoamide, SU 20', 'Teriflunomide', 'Teriflunomide', '163451-81-8']"	270.061612	2.56416	negative	mcedrug	pluskal_fda_drugs_5005_I15_id
SWZMSZQQJRKFBP-WZRBSPASSA-N	SWZMSZQQJRKFBP	O=C1C=C2C=CC3CC2(O1)C1CCCCN31	O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31	Securinine	['Securinine', '5610-40-2', '(-)-Securinine', 'Securinan-11-one', 'Securinin', 'Securininum', 'Securinina', 'Securinine, (-)-', 'l-Securinine', 'Securinine [INN]', '(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one', 'UNII-G4VS580P5E', 'G4VS580P5E', 'DTXSID7045944', 'NSC 107413', 'NSC-107413', 'Virosecurinine', 'CHEBI:9079', '(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro(2,3-c)pyrido(1,2-a)azepin-2(6H)-one', 'DTXCID5025944', '2-Oxo-2,6,9,10,11,11a-hexahydro-8H-6,11b-methanofuro(2,3-c)pyrido(1,2-a)azepin', 'Viroallosecurinine', 'NSC 107414', 'rel-(6S,11AR,11bS)-6,8,9,10,11,11a-hexahydro-2H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2-one', '(-)-Securinin', '1857-30-3', 'Securininum [INN-Latin]', 'Securinina [INN-Spanish]', 'Securinine?', 'NSC107413', '(a?-Securinine', 'rac-(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0~1,11~.0~2,7~]pentadeca-9,11-dien-13-one', 'NCGC00095172-01', 'CAS-5610-40-2', 'SECURININE [MI]', 'Spectrum2_000669', 'Spectrum3_001977', 'UPCMLD-DP039', 'SECURININE [WHO-DD]', 'BSPBio_003577', 'MLS006011461', 'SCHEMBL892754', 'SPECTRUM1505334', 'SPBio_000737', 'CHEMBL303062', 'Securinine, >=98% (HPLC)', 'UPCMLD-DP039:001', 'KBio3_002957', 'HMS1922D22', 'HMS3886H20', 'Pharmakon1600-01505334', 'HY-N2079', 'Tox21_111468', 'CCG-40031', 'MFCD03225476', 'NSC758972', 'AKOS000265560', 'NSC-758972', '(1S,8S,14R)-2-oxa-9-azatetracyclo[6.6.1.0<1,5>.0<9,14>]pentadeca-4,6-dien-3-on e', 'NCGC00017322-02', 'NCGC00017322-03', 'NCGC00017322-04', 'NCGC00017322-05', 'NCGC00142506-01', 'NCGC00142506-03', 'NCGC00142506-04', 'BS-17623', 'SMR000542846', 'SBI-0207079.P001', 'CS-0018584', 'S9249', 'AB00643342_02', 'EN300-19767685', 'Q4413415', 'BRD-K49071277-001-02-1', 'BRD-K49071277-001-03-9', '(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one', '(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0^{1,11}.0^{2,7}]pentadeca-9,11-dien-13-one', '(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]-pyrido[1,2-a]azepin-2(6H)-one', '6,10-METHANOPYRIDO(1,2-A)AZEPINE-.GAMMA.9(6H),.ALPHA.-ACETIC ACID,1,2,3,4,10,10A-HEXAHYDRO-10-HYDROXY-, .GAMMA.-LACTONE', '6,10-METHANOPYRIDO(1,2-A)AZEPINE-gamma9(6H),alpha-ACETIC ACID,1,2,3,4,10,10A-HEXAHYDRO-10-HYDROXY-, gamma-LACTONE', 'REL-(6R,11AS,11BR)-9,10,11,11A-TETRAHYDRO-8H-6,11B-METHANOFURO[2,3-C]PYRIDO[1,2-A]AZEPIN-2(6H)-ONE', 'Securinine', '(-)-Securinine', '5610-40-2']	217.110279	1.405	positive	mcedrug	pluskal_fda_drugs_5005_I16_id
HTIQEAQVCYTUBX-UHFFFAOYSA-N	HTIQEAQVCYTUBX	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	amlodipine	['amlodipine', '88150-42-9', 'Norvasc', 'Amlocard', 'Coroval', 'Lipinox', 'Amlodipino', 'Amlodipinum', 'Amlodipine Free Base', 'AMLODIPINE BASE', 'Caduet', 'Istin', 'Amlodipinum [Latin]', 'CHEBI:2668', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Amlodis', 'UNII-1J444QC288', 'HSDB 7079', 'HGP0904', 'UK-4834011', 'HGP-0904', 'Norvasc (TN)', 'CKD-330 COMPONENT AMLODIPINE', '1J444QC288', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXSID7022596', 'EC 425-820-1', 'Amlodipino [Spanish]', '88150-42-9 (free base)', 'Amlodipinum (Latin)', 'MFCD00864687', '(R)-Amlodipine-d4', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', 'Amlodipine [INN:BAN]', 'AMLODIPINE (MART.)', 'AMLODIPINE [MART.]', 'Racemic Amlodipine', '(RS)-3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylat', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-', '3-ethyl 5-methyl 2-{[(2-aminoethyl)oxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'SR-05000001461', 'NCGC00165957-04', 'Amlodipine 100 microg/mL in Acetonitrile', 'amlodipina', '(RS)-3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[2-aminoethoxymethyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', 'amlodipine (NORVASC)', 'AMLODIPINE [MI]', 'Amlodipine (USP/INN)', 'AMLODIPINE [INN]', 'Spectrum2_000486', 'Spectrum3_001004', 'Spectrum4_001132', 'Spectrum5_001550', 'AMLODIPINE [VANDF]', 'AMLODIPINE [WHO-DD]', 'CHEMBL1491', 'SCHEMBL26478', 'BSPBio_002727', 'KBioGR_001643', '3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'MLS001401409', 'AMLODIPINE [EMA EPAR]', 'BIDD:GT0810', 'SPBio_000351', 'DTXCID302596', 'GTPL6981', 'AMLODIPINE [ORANGE BOOK]', 'CHEMBL3211346', 'CHEMBL3304444', 'KBio3_001947', 'C08CA01', 'Copalia (amlodipine + valsartan)', 'Morphine Sulfate Pentahydrate USP', 'BCPP000403', 'HMS2052N03', 'HMS2089H07', 'HMS2231K08', 'HMS3370G17', 'HMS3394N03', 'HMS3651I04', 'HMS3713C10', 'BCP02420', 'HY-B0317', 'BDBM50088383', 's1905', 'AKOS015843475', 'AC-4535', 'BCP9000295', 'CCG-101157', 'CCG-220414', 'DB00381', 'NC00407', 'NCGC00165957-01', 'NCGC00165957-02', 'NCGC00165957-03', 'NCGC00165957-05', 'NCGC00165957-07', '3-Ethyl 5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', 'AS-13747', 'BA164164', 'CPD000469198', 'O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'PD003146', 'PD033068', 'SMR000469198', 'SY104813', 'UK-48340', 'FT-0602653', 'FT-0657130', 'FT-0662111', 'FT-0662112', 'NS00000043', 'SW220228-1', 'C06825', 'D07450', 'EN300-708796', 'AB01209618-01', 'AB01274726-01', 'AB01274726-02', 'AB01274726_03', 'AB01274726_04', 'AB01274726_05', 'Katerzia (amlodipine oral suspension, 1 mg/mL)', 'A842481', 'Q411347', 'Katerzia&reg (amlodipine oral suspension, 1 mg/mL)', 'SR-05000001461-3', 'SR-05000001461-4', 'SR-05000001461-5', 'BRD-A22032524-074-02-4', 'BRD-A22032524-074-03-2', 'BRD-A22032524-074-04-0', '2-(2-aminoethoxy)methyl-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methylester', '2-[2-Aminoethoxymethyl]-3-ethoxycarbonyl-4-(2-chlorophenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE', '3-ethyl 5-methyl ester 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid', '3-Ethyl 5-methylester, (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl 5-methylester, (+/-)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylate', '3-Ethyl-5-methyl (.+/-.)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-1-deuterio-2-[2-(dideuterioamino)ethoxymethyl]-6-methyl-4H-pyridine-3,5-dicarboxylate', 'AMLODIPINE BESYLATE', '111470-99-6', 'Amlodipine benzenesulfonate', 'Amlodipine besilate', 'Monopina', 'Antacal', 'Amlodipine (besylate)', 'Amlogard', 'Cordarene', 'Norlopin', 'Tensivask', 'Amcard', 'Amdepin', 'Amdipin', 'Amlodin', 'Amlopin', 'Amlosyn', 'Astudar', 'Myodura', 'Norvas', 'Norvask', 'Pelmec', 'Terloc', 'Lodipressin', 'Stamlo', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate', 'NORLIQVA', 'Amlor', 'Amlodipine (as besilate)', 'NSC-758922', 'CHEBI:2669', 'DTXSID2043909', 'UNII-864V2Q084H', 'UK 48340-26', 'UK-48,340-26', '864V2Q084H', 'Amlodipine besylate (Norvasc)', 'Cardiorex', 'DTXCID0023909', 'Amlodipine besylate [USAN:USP]', 'UK-48340-26', '111470-99-6 (besylate)', 'NSC 758922', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (+-)-, monobenzenesulfonate', 'NCGC00095835-01', 'AZOR COMPONENT AMLODIPINE BESYLATE', 'CADUET COMPONENT AMLODIPINE BESYLATE', 'DAFIRO COMPONENT AMLODIPINE BESILATE', 'LOTREL COMPONENT AMLODIPINE BESYLATE', 'AMLESSA COMPONENT AMLODIPINE BESYLATE', 'AMLODIPINE BESYLATE COMPONENT OF AZOR', 'COPALIA COMPONENT AMLODIPINE BESYLATE', 'EXFORGE COMPONENT AMLODIPINE BESILATE', 'EXFORGE COMPONENT AMLODIPINE BESYLATE', 'IMPRIDA COMPONENT AMLODIPINE BESILATE', 'ONDUARP COMPONENT AMLODIPINE BESYLATE', 'TEKAMLO COMPONENT AMLODIPINE BESYLATE', 'TWYNSTA COMPONENT AMLODIPINE BESYLATE', 'CONSENSI COMPONENT AMLODIPINE BESYLATE', 'AMLODIPINE BESILATE COMPONENT OF DAFIRO', 'AMLODIPINE BESYLATE COMPONENT OF CADUET', 'AMLODIPINE BESYLATE COMPONENT OF LOTREL', 'AMTURNIDE COMPONENT AMLODIPINE BESYLATE', 'TRIBENZOR COMPONENT AMLODIPINE BESYLATE', 'AMLODIPINE BESILATE COMPONENT OF EXFORGE', 'AMLODIPINE BESYLATE COMPONENT OF COPALIA', 'AMLODIPINE BESYLATE COMPONENT OF EXFORGE', 'AMLODIPINE BESYLATE COMPONENT OF ONDUARP', 'AMLODIPINE BESYLATE COMPONENT OF TEKAMLO', 'AMLODIPINE BESYLATE COMPONENT OF TWYNSTA', 'DAFIRO-HCT COMPONENT AMLODIPINE BESILATE', 'AMLODIPINE BESYLATE COMPONENT OF CONSENSI', 'EXFORGE HCT COMPONENT AMLODIPINE BESYLATE', 'EXFORGE-HCT COMPONENT AMLODIPINE BESILATE', 'IMPRIDA-HCT COMPONENT AMLODIPINE BESILATE', 'AMLODIPINE BESYLATE COMPONENT OF AMTURNIDE', 'AMLODIPINE BESYLATE COMPONENT OF TRIBENZOR', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl-5-methyl ester, monobenzenesulfonate', 'AMLODIPINE BESILATE COMPONENT OF DAFIRO-HCT', 'AMLODIPINE BESILATE COMPONENT OF EXFORGE-HCT', 'AMLODIPINE BESILATE COMPONENT OF IMPRIDA-HCT', 'AMLODIPINE BESYLATE COMPONENT OF EXFORGE HCT', 'Amlodipine besylate (USAN:USP)', 'AMLODIPINE BESILATE (MART.)', 'AMLODIPINE BESILATE [MART.]', 'AMLODIPINE BESYLATE (USP-RS)', 'AMLODIPINE BESYLATE [USP-RS]', 'Amlodipine besylate [USAN]', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-, MONOBENZENESULFONATE', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-, MONOBENZENESULPHONATE', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE, MONOBENZENESULFONATE', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE, MONOBENZENESULPHONATE', '3-ETHYL 5-METHYL 2-(2-AMINOETHOXYMETHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYLPYRIDINE-3,5-DICARBOXYLATE MONOBENZENESULPHONATE', 'AMLODIPINE BESILATE (EP MONOGRAPH)', 'AMLODIPINE BESILATE [EP MONOGRAPH]', 'AMLODIPINE BESYLATE (USP IMPURITY)', 'AMLODIPINE BESYLATE [USP IMPURITY]', 'AMLODIPINE BESYLATE (USP MONOGRAPH)', 'AMLODIPINE BESYLATE [USP MONOGRAPH]', 'CAS-111470-99-6', 'AMLODIPINE BESYLATE (EMA EPAR VETERINARY)', 'AMLODIPINE BESYLATE [EMA EPAR VETERINARY]', 'C20H25ClN2O5.C6H6O3S', '(S)-Amlodipine;levoamlodipine', 'MFCD00887594', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate', 'Amolodipine Besylate', '(S)-Amlodipine besylate;Levoamlodipine besylate', 'Spectrum_000573', 'Amlodipine benzenesulphonate', 'Amlodipine besylate (USP)', 'Amlodipine besylate- Bio-X', 'Amlodipine besilate (JP17)', 'SCHEMBL41282', 'KBioSS_001053', '3-Ethyl 5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate, monobenzenesulfonate', 'MLS001361394', 'AMLODIPINE BESYLATE5 mg', 'SPECTRUM1505202', 'AMLODIPINE BESYLATE10 mg', 'CHEMBL1200402', 'CHEMBL3193637', 'CHEMBL3207778', 'HY-B0317B', 'KBio2_001053', 'KBio2_003621', 'KBio2_006189', 'AMLODIPINE BESILATE [JAN]', 'AMLODIPINE BESYLATE2.5 mg', 'AMLODIPINE BESYLATE [HSDB]', 'HMS2094E13', 'HMS2232D22', 'HMS2235B19', 'HMS3269B19', 'HMS3372O18', 'HMS3373F15', 'HMS3413H11', 'HMS3677H11', 'HMS3884M10', 'Pharmakon1600-01505202', 'AMLODIPINE BESYLATE [VANDF]', 'BCP21993', 'Tox21_111525', 'Tox21_113476', 'AC-079', 'AMLODIPINE BESILATE [WHO-DD]', 'CCG-39531', 'HB1214', 'NSC758922', 's1813', 'AKOS001260256', 'AKOS016340493', 'AMLODIPINE BESYLATE [EMA EPAR]', 'Amlodipine besylate, >=98% (HPLC)', 'BCP9000059', 'CS-3988', 'KS-1029', 'AMLODIPINE BENZENESULFONATE [MI]', 'AMLODIPINE BESYLATE [ORANGE BOOK]', 'BA164162', 'SMR000875356', 'SW198880-2', 'VU0244594-3', 'D00615', 'EN300-123534', 'F17340', 'A802368', 'Q-101934', 'Q-200627', 'SR-05000001461-2', 'Q27105760', 'F6170-0024', 'Z199040762', 'Amlodipine besylate, European Pharmacopoeia (EP) Reference Standard', 'Amlodipine besylate, United States Pharmacopeia (USP) Reference Standard', 'Amlodipine besylate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Amlodipine for peak identification, European Pharmacopoeia (EP) Reference Standard', '2-(2-Aminoethoxy)methyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic Acid 3-Ethyl 5-Methyl Ester Benzenesulfona', '2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester; benzenesulfonic acid', '2-[(2-Aminoethoxy)-methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5- pyridinedicarboxylic acid 3-ethyl 5-methyl ester benzene sulfonate', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarbo xylic acid 3-ethyl 5-methyl ester benzenesulfonate', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methyl ester benzenesulfonate', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, benzenesulfonate (1:1)', '3-Ethyl 5-Methyl 2-(2-Aminoethoxy)methyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate Benzenesulfonate', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate; benzenesulfonic acid', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylatebenzenesulfonate', 'benzenesulfonic acid; O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'amlodipine', 'Amlodipine (besylate)', '111470-99-6']	408.1452	2.211590000000001	positive	mcedrug	pluskal_fda_drugs_5005_I16_id
PMRYVIKBURPHAH-UHFFFAOYSA-N	PMRYVIKBURPHAH	Cn1cc[nH]c1=S	Cn1cc[nH]c1=S	methimazole	['methimazole', '60-56-0', 'thiamazole', 'Tapazole', '2-Mercapto-1-methylimidazole', '1-Methylimidazole-2-thiol', 'Mercazolyl', 'Methimazol', 'Thymidazole', 'Mercazole', 'Metazolo', 'Thymidazol', 'Mercaptazole', 'Favistan', 'Merkazolil', 'Metothyrin', 'Metothyrine', 'Thiamazol', 'Thycapzol', 'Basolan', '1-Methyl-1H-imidazole-2-thiol', 'Danantizol', 'Frentirox', 'Merkastan', 'Metotirin', 'Strumazol', 'Thacapzol', 'Thycapsol', 'Metizol', 'Mercasolyl', 'Methylmercaptoimidazole', 'Tiamazol', '1-Methyl-2-mercaptoimidazole', 'Usaf el-30', 'Mercazolylum', 'Methiamazole', 'Methimazolum', 'Metimazol', '2H-Imidazole-2-thione, 1,3-dihydro-1-methyl-', '3-methyl-1H-imidazole-2-thione', 'N-Methyl-2-mercaptoimidazole', 'Tapuzole', 'Thiamazolum', 'Thimazole', 'Tiamazolo', '2-Mercaptomethylimidazole', '1-Methyl-1H-imidazole-2(3H)-thione', '1-Methyl-2-imidazolethiol', '1,3-Dihydro-1-methyl-2H-imidazole-2-thione', '1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE', '1-Methylimidazole-2(3H)-thione', 'Mercaptizole', 'Felimazole', '1-Metylo 2 merkaptoimidazolem', 'Thiamazol [INN-French]', 'Tiamazol [INN-Spanish]', 'Imidazole-2-thiol, 1-methyl-', 'Thiamazolum [INN-Latin]', 'Methimazole (USP)', 'HSDB 3361', '1-Methyl-1,3-dihydroimidazole-2-thione', 'EINECS 200-482-4', '4-Imidazoline-2-thione, 1-methyl-', 'MFCD00179321', 'NSC 38608', 'NSC-38608', 'Thiamazole [INN]', 'Methimazole [USP]', 'UNII-554Z48XN5E', 'DTXSID4020820', 'CHEBI:50673', 'AI3-60285', '554Z48XN5E', 'NSC38608', 'Methymazol', '223768-14-7', 'CHEMBL1515', 'DTXCID20820', 'Thimazol', '1-methyl-2,3-dihydro-1H-imidazole-2-thione', 'Imidazole, 1-methyl-2-mercapto-', '85916-84-3', 'CAS-60-56-0', 'Tiamazolo [DCIT]', 'NCGC00016273-01', 'Methamazole', 'Strumazole', 'Thiamazol (INN-French)', 'Tiamazol (INN-Spanish)', 'Thiamazolum (INN-Latin)', 'METHIMAZOLE (IARC)', 'METHIMAZOLE [IARC]', 'THIAMAZOLE (MART.)', 'THIAMAZOLE [MART.]', 'METHIMAZOLE (USP-RS)', 'METHIMAZOLE [USP-RS]', 'MMZ', 'THIAMAZOLE (EP MONOGRAPH)', 'THIAMAZOLE [EP MONOGRAPH]', 'METHIMAZOLE (USP MONOGRAPH)', 'METHIMAZOLE [USP MONOGRAPH]', 'Tapazole (TN)', 'SMR000058376', '1-Metylo 2 merkaptoimidazolem [Polish]', 'SR-05000001672', '1-Methyl-imidazole-2-thiol', 'metimazolo', 'tiamazole', 'Thiamazole,(S)', '2-Mercapto-1-methyl-1H-imidazole', 'Prestwick_1010', 'Spectrum_000995', 'METHIMAZOLE [MI]', 'THIAMAZOLE [JAN]', 'Prestwick0_000786', 'Prestwick1_000786', 'Prestwick2_000786', 'Prestwick3_000786', 'Spectrum2_001273', 'Spectrum3_000495', 'Spectrum4_000048', 'Spectrum5_000954', 'M0868', 'METHIMAZOLE [HSDB]', 'Thiamazole (JP17/INN)', '1-methylimidazole-2-thione', 'METHIMAZOLE [VANDF]', 'Methimazole-d3(methyl-d3)', 'N-methyl imidazole-2-thiol', '2-mecapto 1-methylimidazole', '2-Mercapto-1-methylimidazol', 'THIAMAZOLE [WHO-DD]', '2-mercapto-N-methylimidazole', 'SCHEMBL41647', '2-mercapto-3-methylimidazole', 'BSPBio_000892', 'BSPBio_001989', 'KBioGR_000515', 'KBioSS_001475', 'MLS000028413', 'MLS002548853', 'BIDD:GT0163', 'DivK1c_000188', 'SPECTRUM1500396', 'WLN: T5N CNJ A BSH', '1-methyl-2-mercapto-imidazole', '2-mercapto-1-methyl-imidazole', 'SPBio_001266', 'SPBio_002831', '1-Methyl-2-mercapto imidazole', 'Imidazole-2-thio, 1-methyl-', 'BPBio1_000982', 'GTPL6649', 'Methimazole, analytical standard', 'Methimazole (Tapazole, Northyx)', '1-methyl-1H-immidazole-2-thiol', '1-methyl-3H-imidazole-2-thione', 'HMS500J10', 'KBio1_000188', 'KBio2_001475', 'KBio2_004043', 'KBio2_006611', 'KBio3_001489', 'H03BB02', 'METHIMAZOLE [ORANGE BOOK]', '1-methyl-1-H-imidazole-2-thiol', 'NINDS_000188', 'HMS1570M14', 'HMS1920L17', 'HMS2090B17', 'HMS2091D12', 'HMS2094C05', 'HMS2097M14', 'HMS3259L09', 'HMS3651I13', 'HMS3714M14', 'Pharmakon1600-01500396', '1-Methyl-1H-imidazole-2-thiol #', 'AMY11202', 'BCP02147', 'HY-B0208', 'STR03572', 'Tox21_110341', 'Tox21_201341', 'Tox21_300532', 'AC-785', 'BDBM50241361', 'CCG-39656', 'NSC757111', 's1609', 'AKOS000119427', 'AKOS000269708', 'Tox21_110341_1', 'BS-3743', 'CCG-220786', 'DB00763', 'NC00636', 'NSC-757111', '2-Mercapto-1-methylimidazole, >=99%', 'IDI1_000188', 'NCGC00016273-02', 'NCGC00016273-03', 'NCGC00094721-01', 'NCGC00094721-02', 'NCGC00094721-03', 'NCGC00094721-04', 'NCGC00094721-05', 'NCGC00094721-06', 'NCGC00094721-07', 'NCGC00178875-01', 'NCGC00254307-01', 'NCGC00258893-01', 'Methimazol 100 microg/mL in Acetonitrile', 'SBI-0206922.P001', 'SBI-0206922.P004', '2H-Imidazole-2-thione,3-dihydro-1-methyl-', 'FT-0603253', 'NS00009257', 'SW197088-3', '1-METHYL-1H-IMIDAZOL-2-YLHYDROSULFIDE', 'EN300-18327', 'C07190', 'D00401', 'H10722', 'AB00443630-03', 'AB00443630-04', 'AB00443630_06', 'AB00443630_07', 'Methimazole, VETRANAL(TM), analytical standard', 'A832780', 'Q419663', 'SR-01000695434', 'Q-201364', 'SR-01000695434-2', 'SR-05000001672-1', 'SR-05000001672-2', 'BRD-K54416256-001-15-7', 'Z57901905', 'F0001-2396', 'F1679-0258', 'Thiamazole, European Pharmacopoeia (EP) Reference Standard', 'Methimazole, United States Pharmacopeia (USP) Reference Standard', 'methimazole', 'Methimazole', '60-56-0']	114.025169	1.08269	missing	mcedrug	pluskal_fda_drugs_5005_I16_id
JLRGJRBPOGGCBT-UHFFFAOYSA-N	JLRGJRBPOGGCBT	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	tolbutamide	"['tolbutamide', '64-77-7', 'Orinase', 'Arkozal', 'Willbutamide', 'Butamide', 'Diabetamid', 'Ipoglicone', 'Glyconon', 'Rastinon', 'Tolbutamid', 'Aglicid', 'Artosin', 'Diaben', 'Tolumid', '1-Butyl-3-tosylurea', 'Diasulfon', 'Artozin', 'Butamid', 'Diabetol', 'Diabuton', 'Dirastan', 'Dolipol', 'Mobenol', 'Oterben', 'Pramidex', 'Tolbusal', 'Toluina', 'Toluvan', 'Tolylsulfonylbutylurea', '1-Butyl-3-(p-tolylsulfonyl)urea', 'Drabet', 'Orabet', 'Oralin', 'Orezan', 'Orinaz', 'Tolbutamidum', 'Sk-tolbutamide', 'N-(Butylcarbamoyl)-4-methylbenzenesulfonamide', ""N-n-Butyl-N'-tosylurea"", 'Tolbutamida', '1-p-Toluenesulfonyl-3-butylurea', '1-Butyl-3-(p-methylphenylsulfonyl)urea', 'Arcosal', 'Beglucin', 'Butamidum', 'Diabesan', ""N-Butyl-N'-(p-tolylsulfonyl)urea"", 'Tarasina', 'Tolbutone', 'Tolbet', ""N-Butyl-N'-p-toluenesulfonylurea"", '3-(p-Tolyl-4-sulfonyl)-1-butylurea', ""N-(4-Methylphenylsulfonyl)-N'-butylurea"", ""N-Butyl-N'-(4-methylphenylsulfonyl)urea"", 'HLS 831', ""N-(4-Methylbenzenesulfonyl)-N'-butylurea"", ""N-(Sulfonyl-p-methylbenzene)-N'-N-butylurea"", 'Orinase (TN)', 'Tolumide', ""N-(p-Tolylsulfonyl)-N'-butylcarbamide"", 'NCI-C01763', 'N-4-Methylbenzolsulfonyl-N-butylurea', 'Urea, 1-butyl-3-(p-tolylsulfonyl)-', 'D 860', 'Tolbutamidum [INN-Latin]', '1-butyl-3-(4-methylphenyl)sulfonylurea', '1-Butyl-3-(4-methylphenylsulfonyl)urea', 'Benzenesulfonamide, N-[(butylamino)carbonyl]-4-methyl-', 'Tolbutamida [INN-Spanish]', ""N-Butyl-N'-toluene-p-sulfonylurea"", 'CCRIS 592', 'N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide', 'N-4-(Methylbenzolsulfonyl)-n-butylurea', 'HSDB 3393', ""N-(p-Methylbenzenesulfonyl)-N'-butylurea"", 'UNII-982XCM1FOI', 'EINECS 200-594-3', '982XCM1FOI', 'MFCD00027169', 'NSC 23813', 'NSC-23813', 'U 2043', 'BRN 1984428', '3-butyl-1-(4-methylbenzenesulfonyl)urea', 'DTXSID8021359', 'CHEBI:27999', ""N-(Sulfonyl-p-methylbenzene)-N'-butylurea"", '3-butyl-1-[(4-methylbenzene)sulfonyl]urea', 'Benzenesulfonamide, N-((butylamino)carbonyl)-4-methyl-', 'NSC-87833', '1-BUTYL-3-(4-METHYLBENZENESULFONYL)UREA', 'CHEMBL782', 'N-((Butylamino)carbonyl)-4-methylbenzenesulfonamide', 'MLS000028399', 'DTXCID801359', 'Tolbutamide [USP:INN:BAN:JAN]', '4-11-00-00396 (Beilstein Handbook Reference)', 'CAS-64-77-7', 'toluran', 'NCGC00015999-10', 'SMR000058363', 'Tolbutamide form I^L^', 'Tolbutamidum (INN-Latin)', 'Tolbutamida (INN-Spanish)', 'TOLBUTAMIDE (MART.)', 'TOLBUTAMIDE [MART.]', 'TOLBUTAMIDE (USP-RS)', 'TOLBUTAMIDE [USP-RS]', 'TOLBUTAMIDE (EP MONOGRAPH)', 'Tolbutamide (USP:INN:BAN:JAN)', 'TOLBUTAMIDE [EP MONOGRAPH]', 'TOLBUTAMIDE (USP MONOGRAPH)', 'TOLBUTAMIDE [USP MONOGRAPH]', 'SR-01000003059', 'tolbutamide IL', 'tolbutamide III', 'Prestwick_471', 'Spectrum_000447', 'Tolbutamide form I^H^', 'Opera_ID_112', 'TOLBUTAMIDE [MI]', 'Prestwick0_000190', 'Prestwick1_000190', 'Prestwick2_000190', 'Prestwick3_000190', 'Spectrum2_001210', 'Spectrum3_000599', 'Spectrum4_000358', 'Spectrum5_001272', 'Lopac-T-0891', 'TOLBUTAMIDE [INN]', 'TOLBUTAMIDE [JAN]', ""N-n-Butyl-N''-tosylurea"", 'TOLBUTAMIDE [HSDB]', 'WLN: 4MVMSWR D1', 'T 0891', 'TOLBUTAMIDE [VANDF]', 'NCIOpen2_009592', 'BIDD:PXR0179', 'CBiol_001920', 'Lopac0_001154', 'SCHEMBL15918', 'BSPBio_000119', 'BSPBio_001507', 'BSPBio_002078', 'KBioGR_000227', 'KBioGR_000795', 'KBioGR_002275', 'KBioSS_000227', 'KBioSS_000927', 'KBioSS_002276', 'TOLBUTAMIDE [WHO-DD]', 'TOLBUTAMIDE [WHO-IP]', 'MLS001148399', 'MLS002152944', 'DivK1c_000341', 'SPECTRUM1500581', 'SPBio_001000', 'SPBio_002040', 'BPBio1_000131', 'GTPL6848', 'Tolbutamide (JP17/USP/INN)', 'Tolbutamide, analytical standard', 'HMS501B03', 'KBio1_000341', 'KBio2_000227', 'KBio2_000927', 'KBio2_002275', 'KBio2_002795', 'KBio2_003495', 'KBio2_004843', 'KBio2_005363', 'KBio2_006063', 'KBio2_007411', 'KBio3_000453', 'KBio3_000454', 'KBio3_001578', 'KBio3_002755', 'A10BB03', 'TOLBUTAMIDE [ORANGE BOOK]', 'V04CA01', 'cMAP_000008', 'NINDS_000341', 'Bio1_000206', 'Bio1_000695', 'Bio1_001184', 'Bio2_000227', 'Bio2_000707', 'HMS1361L09', 'HMS1568F21', 'HMS1791L09', 'HMS1989L09', 'HMS2089C17', 'HMS2092M21', 'HMS2095F21', 'HMS2232H16', 'HMS3259A08', 'HMS3263H09', 'HMS3402L09', 'HMS3651N03', 'HMS3712F21', 'Pharmakon1600-01500581', 'BCP09192', 'HY-B0401', 'NSC23813', 'TOLBUTAMIDUM [WHO-IP LATIN]', ""N-Butyl-N''-(p-tolylsulfonyl)urea"", 'Tox21_110279', 'Tox21_201612', 'Tox21_302795', 'Tox21_501154', 'BDBM50027886', 'CCG-39141', 'NSC757354', 'NSC813220', 's2443', '1-Butyl-3-(para-tolylsulfonyl)-urea', 'AKOS015894999', 'Tox21_110279_1', 'DB01124', 'LP01154', 'NC00543', 'NSC-757354', 'NSC-813220', 'SDCCGSBI-0051121.P004', 'Tolbutamide 1.0 mg/ml in Acetonitrile', 'IDI1_000341', 'IDI1_033977', ""N-(n-Butyl)-N'-p-toluene-sulfonylurea"", 'NCGC00015999-01', 'NCGC00015999-02', 'NCGC00015999-03', 'NCGC00015999-04', 'NCGC00015999-05', 'NCGC00015999-06', 'NCGC00015999-07', 'NCGC00015999-08', 'NCGC00015999-09', 'NCGC00015999-11', 'NCGC00015999-12', 'NCGC00015999-13', 'NCGC00015999-14', 'NCGC00015999-15', 'NCGC00015999-16', 'NCGC00015999-17', 'NCGC00015999-19', 'NCGC00015999-20', 'NCGC00015999-29', 'NCGC00022721-03', 'NCGC00022721-04', 'NCGC00022721-05', 'NCGC00022721-06', 'NCGC00022721-07', 'NCGC00022721-08', 'NCGC00022721-09', 'NCGC00022721-10', 'NCGC00256548-01', 'NCGC00259161-01', 'NCGC00261839-01', 'AC-12490', 'AS-14136', 'SY014891', ""N-(4-Methylphenylsulfonyl)-N''-butylurea"", ""N-Butyl-N''-(4-methylphenylsulfonyl)urea"", 'SBI-0051121.P003', 'AB00052110', 'EU-0101154', ""N-(P-TOLYLSULFONYL)N'-BUTYLCARBAMIDE"", 'NS00001371', 'SW196681-3', 'T3690', 'BIM-0051121.0001', 'C07148', 'D00380', 'D87667', 'EN300-124678', 'U-2043', 'AB00052110-16', 'AB00052110_17', 'AB00052110_18', ""N'-4-METHYLBENZENESULFONYL-N''-BUTYLUREA"", 'Tolbutamide, VETRANAL(TM), analytical standard', 'A834879', 'Q414275', 'SR-01000003059-2', 'SR-01000003059-4', 'SR-01000003059-7', 'W-104820', 'BRD-K85119730-001-06-5', 'BRD-K85119730-001-17-2', ""N'-butyl-N-(p-tolylsulfonyl)carbamimidate;Tolbutamide"", 'Z44591715', 'Tolbutamide, European Pharmacopoeia (EP) Reference Standard', '1-(([(Butylamino)carbonyl]amino)sulfonyl)-4-methylbenzene #', 'Tolbutamide, United States Pharmacopeia (USP) Reference Standard', 'tolbutamide', 'Tolbutamide', '64-77-7']"	270.103813	1.6203	negative	mcedrug	pluskal_fda_drugs_5005_I16_id
ZQTNQVWKHCQYLQ-UHFFFAOYSA-N	ZQTNQVWKHCQYLQ	CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1	CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1	Dronedarone	['Dronedarone', '141626-36-0', 'Multaq', 'SR 33589', 'Dronedarone [INN]', 'SR 33589B', 'UNII-JQZ1L091Y2', 'SR33589', 'N-(2-Butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide', 'Dronedarone (INN)', 'JQZ1L091Y2', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide', 'DTXSID3048653', 'CHEBI:50659', 'HSDB 7928', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide', 'SR-33589', 'CHEMBL184412', 'DTXCID6028579', 'Methanesulfonamide, N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-', 'Methanesulfonamide, N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]-', 'N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide', 'NCGC00188863-01', 'DRONEDARONE (MART.)', 'DRONEDARONE [MART.]', 'N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)methanesulfonamide', 'N-(2-BUTYL-3-(4-(3-(DIBUTYLAMINO)PROPROXY)BENZOYL)BENZOFURAN-5-YL)METHANESULFONAMIDE', 'N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide', 'CAS-141626-36-0', 'DRONEDARONE BASE', 'Dronedarone [INN:BAN]', 'dronedaronum', 'Dronedarona', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-1-benzofuran-5-yl)methanesulfonamide', 'N,N-Dibutyl-3-', 'DRONEDARONE [MI]', 'DRONEDARONE [VANDF]', 'DRONEDARONE [WHO-DD]', 'SCHEMBL110363', 'DRONEDARONE [EMA EPAR]', 'GTPL7465', 'ZQTNQVWKHCQYLQ-UHFFFAOYSA-N', 'HMS3749G19', 'BCP21326', 'EX-A7762', 'HY-A0016', 'Tox21_113008', 'BDBM50151864', 's5787', 'AKOS005145680', 'Tox21_113008_1', 'AC-5012', 'CS-0384', 'DB04855', 'NCGC00188863-02', 'NCGC00188863-10', 'AS-80328', 'FT-0651916', 'NS00024592', 'D02537', 'EN300-304885', 'AB01566893_01', 'A807786', 'L001445', 'Q408637', 'J-520428', 'Multaq; SR-33589; SR33589; SR 33589; SR-33589B', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl) methanesulfonamide', 'N-[2-butyl-3-(p-{3-(dibutylamino)propoxy} benzoyl)-5-benzofuranyl]methanesulfonamide', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]benzofuran-5-yl]methanesulfonamide;Dronedarone', 'Dronedarone (Hydrochloride)', '141625-93-6', 'Dronedarone', 'Dronedarone (Hydrochloride)', '141625-93-6']	556.297094	5.613430000000006	both	mcedrug	pluskal_fda_drugs_5005_I16_id
PFENFDGYVLAFBR-UHFFFAOYSA-N	PFENFDGYVLAFBR	CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2	CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2	Tinoridine	['Tinoridine', '24237-54-5', 'ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate', 'Nonflamin (free base)', 'Tinoridine [INN]', 'Y 3642', 'Y-3642', 'NSC 158555', 'C9Z9ICZ7YR', 'NSC-158555', 'ethyl 2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate', 'CHEMBL592943', 'DTXSID9023677', 'Tinoridine (INN)', '2-Amino-3-ethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno-[2,3-c]pyridine-3-carboxylate', '2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylic acid ethyl ester', 'NCGC00159451-02', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno [2,3-c]pyridine-3-carboxylate', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-6-benzyl-4,5,6,7-tetrahydro-, ethyl ester', 'Thieno[2,3-c]pyridine-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester', 'DTXCID403677', 'Tinoridino', 'Tinoridinum', 'Tinoridinum [INN-Latin]', 'Tinoridino [INN-Spanish]', '2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid ethyl ester', 'Ethyl 2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (Tinoridine)', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester', 'CAS-24237-54-5', 'EINECS 246-102-0', 'UNII-C9Z9ICZ7YR', 'BRN 1082341', 'TINORIDINE [MI]', 'Maybridge2_000001', 'CBMicro_018439', '2-Amino-3-aethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridin', '2-Amino-3-aethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridin [German]', 'TINORIDINE [WHO-DD]', 'Oprea1_041651', 'Oprea1_798781', 'SCHEMBL24761', 'MLS004774001', 'CHEBI:135353', 'PFENFDGYVLAFBR-UHFFFAOYSA-N', 'HMS1303A01', 'BCP12825', 'CCG-6706', 'Tox21_111678', 'BDBM50304470', 'MFCD00401417', 'NSC158555', 'AKOS000267028', 'Tox21_111678_1', 'DB13001', 'HY-W032848', '2-amino-6-benzyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester', 'IDI1_001041', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-2-amino-6-benzyl-, ethyl ester', 'NCGC00159451-03', 'NCGC00159451-04', 'NCGC00159451-05', 'NCGC00159451-06', 'AC-27457', 'AS-35595', 'SMR000103196', 'BIM-0018431.P001', 'CS-0076872', 'FT-0645518', 'NS00027593', 'EN300-03920', 'D08602', 'J-015409', 'J-524972', 'SR-01000644920-1', 'Q27275368', 'Z56176137', 'F1673-2635', 'Thieno[2, 2-amino-6-benzyl-4,5,6,7-tetrahydro-, ethyl ester', 'ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate', 'Thieno[2, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester', 'ethyl 2-amino-6-(phenylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate', 'ethyl 2-amino-6-benzyl-5, 7-dihydro-4H-thieno[2, 3-c]pyridine-3-carboxylate', 'tinoridine hydrochloride', '25913-34-2', 'Tinoridine HCl', 'Nonflamin', 'Y-3642 hydrochloride', 'Dimaten', '24237-55-6', 'Tinoridine hydrochloride [JAN]', '05IIB89IVA', '2-Amino-3-ethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine monohydrochloride', '25913-34-2 (HCl)', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride', 'ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate monohydrochloride', '2-Amino-3-ethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine hydrochloride', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate hydrochloride', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate monohydrochloride', 'Tinoridine hydrochloride (JAN)', 'ethyl 2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride', 'EINECS 247-342-9', 'UNII-05IIB89IVA', 'TinoridineHCl', 'EINECS 246-103-6', 'SCHEMBL217049', 'CHEMBL4303244', 'CHEBI:32228', 'DTXSID60947048', 'BCP30905', 'MFCD01680536', 'TINORIDINE HYDROCHLORIDE [MI]', 'AKOS015904435', 'TINORIDINE HYDROCHLORIDE [MART.]', 'TINORIDINE HYDROCHLORIDE [WHO-DD]', 'BS-16750', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-4,5,6,7-hexahydro-6-(phenylmethyl)-, ethyl ester, monohydrochloride', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-2-amino-6-benzyl-, ethyl ester, monohydrochloride', 'HY-111354', 'CS-0039488', 'NS00084244', 'S6472', 'T3630', 'D01484', 'D81898', 'A935067', 'Q27236116', 'Tinoridine HCl;Y-3642 hydrochloride; Nonflamin; Y-3642; Y 3642; Y3642', 'ethyl 2-amino-6-benzyl-5, 7-dihydro-4H-thieno[2, 3-c]pyridine-3-carboxylate;hydrochloride', 'Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate--hydrogen chloride (1/1)', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester, hydrochloride', 'Thieno(2,3-c)pyridine-3-carboxylic acid, 2-amino-6-benzyl-4,5,6,7-tetrahydro-, ethyl ester, hydrochloride', 'Tinoridine (hydrochloride)', 'Tinoridine', 'Tinoridine (hydrochloride)', '25913-34-2']	316.124549	2.4658500000000005	positive	mcedrug	pluskal_fda_drugs_5005_I16_id
IMZMKUWMOSJXDT-UHFFFAOYSA-N	IMZMKUWMOSJXDT	O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1	O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1	cromolyn	"['cromolyn', 'Cromoglicic acid', '16110-51-3', 'Cromoglycic acid', 'Cromoglycate', 'Cromoglicate', 'Acidum cromoglicicum', 'Acido cromoglicico', 'Acide cromoglicique', ""5,5'-((2-Hydroxypropane-1,3-diyl)bis(oxy))bis(4-oxo-4H-chromene-2-carboxylic acid)"", 'Intal', 'Cromo-Comod', 'UNII-Y0TK0FS77W', 'Y0TK0FS77W', 'Aarane', 'CHEBI:59773', 'HSDB 3308', 'Acide cromoglicique [INN-French]', 'Acido cromoglicico [INN-Spanish]', 'Acidum cromoglicicum [INN-Latin]', '5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid', 'EINECS 240-279-8', '1,3-Bis(2-carboxychromon-5-yloxy)-2-hydroxypropane', 'DTXSID4022860', 'R03BC01', 'Aararre', 'Frenasma', 'Lomudal', 'Lomudas', 'Lomusol', 'Nalcrom', 'Nebulasma', 'Rynacrom', 'Nasmil', '1,3-Di(2-carboxy-4-oxochromen-5-yloxy)propan-2-ol', 'Cromo asma aerosol', 'Cromoglicic acid (INN)', 'Dinatrium cromoglicicum', ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo-"", 'CROMOGLICIC ACID [INN]', 'Acide cromoglicique (INN-French)', 'Acido cromoglicico (INN-Spanish)', 'Acidum cromoglicicum (INN-Latin)', ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-"", ""5,5'-((2-Hydroxypropane-1,3-diyl)bis(oxy))-bis(4-oxo-4H-chromene-2-carboxylic acid)"", ""5,5'-((2-HYDROXYTRIMETHYLENE)DIOXY)BIS(4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLATE)"", ""5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylic acid)"", 'FPL 670', ""4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 5,5'-((2-HYDROXY-1,3-PROPANEDIYL)BIS(OXY))BIS(4-OXO-)"", '5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid', '5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid', 'Sodium Chromoglycate', ""5,5'-(2-Hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid)"", 'NSC109500', 'NCGC00021142-02', 'Chromoglycate', 'Chromolyn', 'Cromoglicic acid [INN:BAN]', 'cromoglicic-acid', 'Acid, Cromoglicic', 'Acid, Cromoglycic', '5-(3-((2-Carboxy-4-oxo-4H-chromen-5-yl)oxy)-2-hydroxypropoxy)-4-oxo-4H-chromene-2-carboxylic acid', '5-(3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy)-4-oxo-4H-2-chromenecarboxylic acid', 'Cromo-Comod (TN)', 'Spectrum_000852', 'CROMOLYN [HSDB]', 'CROMOLYN [MI]', 'CROMOLYN [VANDF]', 'Cromolyn;Cromoglicic acid', 'Prestwick0_000812', 'Prestwick1_000812', 'Prestwick2_000812', 'Prestwick3_000812', 'Spectrum2_001137', 'Spectrum3_000367', 'Spectrum4_000302', 'Spectrum5_000791', 'SCHEMBL3865', 'Oprea1_077850', 'BSPBio_000703', 'BSPBio_002093', 'KBioGR_000884', 'KBioSS_001332', 'BIDD:GT0397', 'DivK1c_000857', 'SPBio_001033', 'SPBio_002624', 'BPBio1_000775', 'CHEMBL428880', 'DTXCID602860', 'GTPL7608', 'KBio1_000857', 'KBio2_001332', 'KBio2_003900', 'KBio2_006468', 'KBio3_001313', 'CROMOGLICIC ACID [WHO-DD]', 'NINDS_000857', 'HY-B1619', 'BDBM50440033', 'MFCD00864784', 'AKOS015961001', 'DB01003', ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxytrimethylene)dioxy)bis(4-oxo-"", 'IDI1_000857', 'ETHYLENEDIAMINEDI-L-(+)-TARTRATE', 'NCGC00021142-01', 'NCGC00159523-01', 'AC-12785', 'BS-51003', 'NCI60_000229', 'SBI-0051323.P003', 'CS-0013552', 'FT-0601561', 'NS00006731', '1,3-bis(2-carboxychromon-5-yloxy)propan-2-ol', 'C06928', 'D07753', 'E78436', '1,3-bis-(2-carboxychromon-5-yloxy)propan-2-ol', 'A922357', 'EN300-19766015', 'Q416427', 'J-009783', 'BRD-K20920669-304-06-7', ""4H-1-Benzopyran-2-carboxylic acid, 5, {5'-[(2-hydroxytrimethylene)dioxy]bis(4-oxo-,}"", ""4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo)-"", ""5,5'-(2-hydroxypropane-1,3-diyl)bis(oxy)bis(4-oxo-4H-chromene-2-carboxylic acid)"", '105878-73-7', ""4H-1-Benzopyran-2-carboxylic acid, {5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-,}"", '5-[3-(2-carboxy-4-oxo-chromen-5-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid', 'Cromolyn (sodium)', '15826-37-6', 'cromolyn', 'Cromolyn (sodium)', '15826-37-6']"	468.069261	2.0232	both	mcedrug	pluskal_fda_drugs_5005_I16_id
FBOUYBDGKBSUES-VXKWHMMOSA-N	FBOUYBDGKBSUES	O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1	O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1	Solifenacin	['Solifenacin', '242478-37-1', 'Soliten', '(+)-Solifenacin', 'UNII-A8910SQJ1U', 'Solifenacin (INN)', 'A8910SQJ1U', 'YM-905', 'NSC-759144', '[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'DTXSID3048289', 'YM 905', 'NSC 759144', 'SOLIFENACIN [INN]', '(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate', 'Solifenacin [INN:BAN]', '(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate', 'CHEMBL1200803', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,1-azabicyclo(2.2.2)oct-3-yl ester, (R-(R*,S*))-', 'YM905 (free base)', 'NCGC00168778-01', 'solifenacine', 'solifenacinum', 'Solifenacina', '((8r)-1-azabicyclo(2.2.2)octan-8-yl) (1s)-1-phenyl-3,4-dihydro-1h-isoQUINOLINE-2-carboxylate', '[(8R)-1-azabicyclo[2.2.2]octan-8-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate', 'solifenacin-succinate', 'SOLIFENACIN [MI]', 'SOLIFENACIN [VANDF]', 'CHEMBL1734', 'SOLIFENACIN [WHO-DD]', 'SCHEMBL188493', 'GTPL7483', 'SCHEMBL9971260', 'DTXCID8028264', 'G04BD08', 'CHEBI:135530', 'FBOUYBDGKBSUES-VXKWHMMOSA-N', 'HMS3886O15', 'HY-A0034', 'BDBM50344284', 'BDBM50370682', 's5238', 'AKOS015896445', 'CCG-268199', 'CS-8096', 'DB01591', 'NCGC00168778-06', 'NS00098872', 'D08522', 'D95831', 'AB01565949_02', 'EN300-20176688', 'EN300-20343692', '(1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate', '[(3r)-1-azabicyclo[2.2.2]octan-3-yl](1s)-1-phenyl-3,4-dihydro-1hisoquinoline-2-carboxylate', '1172613-99-8', '2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,(3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-', 'Solifenacin (hydrochloride)', '180468-39-7', 'Solifenacin', 'Solifenacin (hydrochloride)', '180468-39-7']	362.199428	3.700770000000003	positive	mcedrug	pluskal_fda_drugs_5005_I16_id
SSJXIUAHEKJCMH-PHDIDXHHSA-N	SSJXIUAHEKJCMH	NC1CCCCC1N	N[C@@H]1CCCC[C@H]1N	20439-47-8	"['20439-47-8', '(1R,2R)-(-)-1,2-Diaminocyclohexane', '(1R,2R)-cyclohexane-1,2-diamine', '1121-22-8', 'trans-1,2-Diaminocyclohexane', 'trans-1,2-Cyclohexanediamine', 'trans-cyclohexane-1,2-diamine', '(+/-)-trans-1,2-Diaminocyclohexane', '(1R,2R)-(-)-1,2-Cyclohexanediamine', '(1r,2r)-1,2-diaminocyclohexane', '1,2-Cyclohexanediamine, (1R,2R)-rel-', '1,2-CYCLOHEXANEDIAMINE, (1R,2R)-', '1R,2R-DIAMINOCYCLOHEXANE', '(-)-trans-1,2-Diaminocyclohexane', '(-)-(1R,2R)-1,2-Cyclohexanediamine', '1,2-Diaminocyclohexane, trans-', '(+/-)-trans-1,2-Cyclohexanediamine', '1,2-Cyclohexanediamine, (1R-trans)-', '37EKL250EE', '88RM10ID0P', '(-)-R,R-1,2-Diaminocyclohexane', '(1R)-Trans-1,2-diaminocyclohexane', 'DNH', 'MFCD00062985', '1,2-Cyclohexanediamine #', '1,2-Diaminocyclohexane, (-)-', 'trans-1,2-Cyclohexaneiamine', '(1R,2R)-1,2-Cyclohexanediamine', '(1r,2r)-diaminocyclohexane', 'UNII-37EKL250EE', 'UNII-88RM10ID0P', 'rac-(1R,2R)-cyclohexane-1,2-diamine', '(1R,2R)-(-)-Diaminocyclohexane', '(1S)-(+)-trans-1,2-Diaminocyclohexane', 'trans-cyclohexane-1', '1,2-transdiaminocyclohexane', 'trans-1,2diaminocyclohexane', '(R,R)-DACH', 'SCHEMBL73951', '1,2-trans-cyclohexanediamine', '1,2-trans-diaminocyclohexane', 'trans 1,2-diaminocyclohexane', 'trans-1,2 diaminocyclohexane', '(1r,2r)-cyclohexane diamine', 'trans-1,2-cyclohexane diamine', 'trans-1,2-diami-nocyclohexane', 'trans-1,2-diamino cyclohexane', 'trans-1,2-diamino-cyclohexane', 'trans-1.2-diamino cyclohexane', '(R,R)-1,2-diaminocyclohexane', 'trans-cyclohexane-1,2-di-amine', '(1r,2r)-(-)diaminocyclohexane', 'SSJXIUAHEKJCMH-PHDIDXHHSA-', '( inverted exclamation markA)-trans-1,2-Diaminocyclohexane', '(R,R)-cyclohexane-1,2-diamine', '(trans)-cyclohexane-1,2-diamine', 'DTXSID60883654', 'rac-trans-1,2-diaminocyclohexane', 'CHEBI:228823', '(+)-1,2-trans-Diaminocyclohexane', '(+)-trans-1,2-diaminocyclohexane', 'trans-(-)-1,2-diaminocyclohexane', 'CS-M2431', 'HY-76211A', 'racemic trans 1,2-diaminocyclohexane', 'racemic trans-1,2 diaminocyclohexane', 'racemic trans-1,2-diaminocyclohexane', 'trans (+/-) 1,2-cyclohexanediamine', '(R,R)-(-)-1,2-Diaminocyclohexane', '1,2-(+/-)-trans-Diaminocyclohexane', 'AKOS005145909', 'AKOS015854170', 'rel-(1R,2R)-1,2-Cyclohexanediamine', '(+/-)-trans-1,2-diamino cyclohexane', '(+/-)-trans-cyclohexane-1,2-diamine', 'AC-6758', '(1R)-(-)-trans-1,2-Diaminocyclohexane', 'AS-12165', 'BP-10074', 'HY-41957', ""TRANS-N,N'-1,2-CYCLOHEXANEDIAMINE"", '(+/-)-trans-1,2-Diaminocyclohexane, 99%', 'AM20070468', 'CS-0019667', 'NS00125421', '1,2-DIAMINOCYCLOHEXANE, TRANS-(-)-', '(1R,2R)-(-)-1,2-Diaminocyclohexane, 98%', 'EN300-101371', 'EN300-244549', 'F16348', 'A802491', 'A814560', 'A848365', 'Q-200008', 'Q-201850', 'Z1741961110', '4-Pyridinecarboxaldehyde,3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-,calcium salt(1:1)', 'InChI=1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1', 'oxaliplatin', 'DTXSID0036760', 'Oxalato(trans-l-1,2-cyclohexanediamine)platinum(II)', 'cis-oxalato-trans-l-1,2-diaminocyclohexaneplatinum(II)', 'CAS-61825-94-3', 'Oxaliplatin [USAN:INN:BAN]', 'NCGC00167798-01', 'SCHEMBL19511', 'HMS3269F19', 'Tox21_112585', 'Tox21_112629', 'AKOS005766023', 'AKOS015855804', 'CS-0992', '1ST11037', 'BP-25383', 'HY-17371', 'NS00075364', '[(1S,2S)-2-azanidylcyclohexyl]azanide; oxalate; platinum(4+)', '61825-94-3', '20439-47-8', 'Oxaliplatin', '61825-94-3']"	114.115698	0.2149999999999999	missing	mcedrug	pluskal_fda_drugs_5005_I17_id
ZQTNQVWKHCQYLQ-UHFFFAOYSA-N	ZQTNQVWKHCQYLQ	CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1	CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1	Dronedarone	['Dronedarone', '141626-36-0', 'Multaq', 'SR 33589', 'Dronedarone [INN]', 'SR 33589B', 'UNII-JQZ1L091Y2', 'SR33589', 'N-(2-Butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide', 'Dronedarone (INN)', 'JQZ1L091Y2', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide', 'DTXSID3048653', 'CHEBI:50659', 'HSDB 7928', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide', 'SR-33589', 'CHEMBL184412', 'DTXCID6028579', 'Methanesulfonamide, N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-', 'Methanesulfonamide, N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]-', 'N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide', 'NCGC00188863-01', 'DRONEDARONE (MART.)', 'DRONEDARONE [MART.]', 'N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)methanesulfonamide', 'N-(2-BUTYL-3-(4-(3-(DIBUTYLAMINO)PROPROXY)BENZOYL)BENZOFURAN-5-YL)METHANESULFONAMIDE', 'N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide', 'CAS-141626-36-0', 'DRONEDARONE BASE', 'Dronedarone [INN:BAN]', 'dronedaronum', 'Dronedarona', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-1-benzofuran-5-yl)methanesulfonamide', 'N,N-Dibutyl-3-', 'DRONEDARONE [MI]', 'DRONEDARONE [VANDF]', 'DRONEDARONE [WHO-DD]', 'SCHEMBL110363', 'DRONEDARONE [EMA EPAR]', 'GTPL7465', 'ZQTNQVWKHCQYLQ-UHFFFAOYSA-N', 'HMS3749G19', 'BCP21326', 'EX-A7762', 'HY-A0016', 'Tox21_113008', 'BDBM50151864', 's5787', 'AKOS005145680', 'Tox21_113008_1', 'AC-5012', 'CS-0384', 'DB04855', 'NCGC00188863-02', 'NCGC00188863-10', 'AS-80328', 'FT-0651916', 'NS00024592', 'D02537', 'EN300-304885', 'AB01566893_01', 'A807786', 'L001445', 'Q408637', 'J-520428', 'Multaq; SR-33589; SR33589; SR 33589; SR-33589B', 'N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl) methanesulfonamide', 'N-[2-butyl-3-(p-{3-(dibutylamino)propoxy} benzoyl)-5-benzofuranyl]methanesulfonamide', 'N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]benzofuran-5-yl]methanesulfonamide;Dronedarone', 'Dronedarone', 'Dronedarone', '141626-36-0']	556.297094	5.613430000000006	both	mcedrug	pluskal_fda_drugs_5005_I17_id
CJGYSWNGNKCJSB-YVLZZHOMSA-N	CJGYSWNGNKCJSB	CCCC(=O)Nc1c2ncn(C3OC4COP(=O)(O)OC4C3OC(=O)CCC)c2ncn1	CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1	bucladesine	"['bucladesine', 'Dibutyryl cAMP', 'Dibutyryl cyclic AMP', '362-74-3', 'dBcAMP', ""Dibutyryl-3',5'-AMP"", 'Cyclic AMP dibutyrate', ""Dibutyryl 3',5'-cyclic AMP"", 'Bucladesine [INN]', ""3',5'-Cyclic AMP dibutyrate"", 'Bucladesina', 'Bucladesinum', 'Dibutyryladenosine cyclic monophosphate', ""Dibutyryl cyclic 3',5'-adenylic acid"", 'Dibutyryl cyclic adenosine monophosphate', ""Dibutyryl adenosine 3',5'-monophosphate"", ""Dibutyryl adenosine 3',5'-cyclic phosphate"", 'Actosin', 'Bucladesine sodium', ""Dibutyryladenosine 3',5'-cyclic monophosphate"", ""Dibutyryl cyclic adenosine 3',5'-monophosphate"", 'Cyclic dibutyryl AMP', '63X7MBT2LQ', 'DBC-AMP', ""N(6),2'-O-dibutyryl cAMP"", 'DTXSID1040459', 'CHEBI:50095', ""N(6),O(2')-dibutyryl cAMP"", ""AMP N6-2'-O-dibutyrate"", ""N(6),2'-O-dibutyryl cyclic AMP"", 'Bucladesine (INN)', ""N(6),O(2')-dibutyryl cyclic AMP"", ""N6,O2'-Dibutyryl cyclic AMP"", 'NSC-143108', ""N6,2'-O-Dibutyryl cyclic AMP"", ""N(6),O(2')-dibutyryl cyclic 3',5'-AMP"", ""N(6),O(2')-dibutyryl-3',5'-cyclic AMP"", 'DT 5621', 'DT-5621', ""Dibutyryl-3',5'-adenosine monophosphate"", 'Dibutyl cyclic AMP', ""N(6),O(2')-dibutyryladenosine 3',5'-monophosphate"", 'Bucladesinum [Latin]', 'Dibutyryl acid, AMP', 'Bucladesina [Spanish]', 'AMP, cyclic dibutyryl', ""Dibutyryl adenosine cyclic 3',5'-monophosphate"", 'Dibutyrylic cyclic AMP', ""N6,O2'-Dibutyryl cyclic adenosine monophosphate"", ""N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate"", ""6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)"", '16980-89-5', 'Cyclic N6-dibutyryl-AMP', ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate)2'-butanoate"", ""N6,O2'-Dibutyrylcyclic AMP"", 'Dibutyryl adenosine cyclic monophosphate', 'CCRIS 2053', 'Calcium Dibutyryladenosine Cyclophosphate', ""N(sup 6),2'-O-Dibutyryl cAMP"", ""N6,O2'-Dibutyryl 3',5'-AMP"", 'EINECS 206-649-8', 'UNII-63X7MBT2LQ', 'NSC 143108', ""N(sup 6),2'-O-Dibutyryl cyclic AMP"", 'BRN 0871714', ""N(sup 6),O(sup 2')-Dibutyryl cAMP"", ""Cyclic AMP N(sup 6),2'-O-dibutyrate"", ""N6,O2'-Dibutyryl cyclic 3',5'-AMP"", ""N6,O2'-Dibutyryl-3',5'-cyclic AMP"", ""N6,2'-O-Dibutyryl cyclic 3',5'-AMP"", 'DibutyrylcAMP', ""N(sup 6),O(sup 2')-Dibutyryl cyclic AMP"", ""N6,O2'-Dibutyryl adenosine-3',5'-phosphate"", ""N6,O2'-Dibutyryladenosine 3',5'-monophosphate"", ""N6,2'-O-Dibutyryladenosine 3',5'-monophosphate"", ""N6,O2'-Dibutyryl 3',5'-adenosine monophosphate"", 'NCGC00021144-02', '(4aR,6R,7R,7aR)-6-[6-(butanoylamino)-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate', 'Dibutyrl cylic AMP', ""N6,O2'-Dibutyryladenosine cyclic 3',5'-phosphate"", ""N6,O2'-Dibutyrylcyclic adenosine 3',5'-phosphate"", ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate"", ""N(6),O(2)'-Dibutyryladenosine-3',5'-monophosphate"", ""N6,2'-O-Dibutyryladenosine cyclic 3',5'-phosphate"", ""N6,2-O-Dibutyryladenosine 3',5'-cyclic monophosphate"", ""N6,O2-Dibutyryl-adenosine 3',5'-cyclic monophosphate"", ""N6,O2'-Dibutyryl adenosine 3',5'-cyclic monophosphate"", ""N6,O2'-Dibutyryl cyclic adenosine 3',5'-monophosphate"", ""N6,2'-O-Dibutyryl cyclic 3',5'-adenosine monophosphate"", ""N6,2'-Dibutyryladenosine cyclic 3',5'-(hydrogen phosphate)"", ""N6,O2'-Dibutyryl cyclic adenosine 3',5'-monophosphoric acid"", 'BUCLADESINE [MI]', 'SCHEMBL62065', 'BSPBio_000997', 'BUCLADESINE [WHO-DD]', 'CHEMBL485980', 'GTPL5485', 'DTXCID9020459', 'SCHEMBL20817487', 'Bio1_000426', 'Bio1_000915', 'Bio1_001404', 'Tox21_110864', 'AKOS040744554', 'DB13242', '[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate', ""Butyramide, N-(9-beta-D-ribofuranosyl-9H-furin-6-yl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", ""Butyramide, N-(9-beta-D-ribofuranosyl-9H-purin-6-yl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", 'CAS-362-74-3', ""N-(9-(beta-D-Ribofuranosyl)-9H-purin-6-yl)butyramide cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", ""N-(9-beta-D-Ribofuranosyl)-9H-purin-6-yl)butyramide cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", 'NS00022100', 'D07546', ""DIBUTYRYLADENOSINE CYCLIC 3',5'-PHOSPHATE"", 'SR-01000003174', 'Q4983616', 'SR-01000003174-2', 'BRD-A94624445-236-02-2', ""(N6,2'-O-DIBUTYRYL-ADENOSINE-3',5'-MONO-PHOSPHATE"", ""Phosphoric acid, N6,2'-O-dibutryladenosine 3'-5'-cyclic"", '(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-7-yl butanoate', '(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-7-(butanoyloxy)-2-hydroxy-hexahydro-2|E?-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate', '(4aR,6R,7R,7aR)-6-(6-Butyramido-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butyrate', 'Butanoic acid, (4aR,6R,7R,7aR)-tetrahydro-2-hydroxy-2-oxido-6-[6-[(1-oxobutyl)amino]-9H-purin-9-yl]-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-7-yl ester', ""N-(9-.BETA.-D-RIBOFURANOSYL)-9H-PURIN-6-YL)BUTYRAMIDE CYCLIC 3',5'-(HYDROGEN PHOSPHATE) 2'-BUTYRATE"", 'Bucladesine (calcium)', '938448-87-4', 'bucladesine', 'Bucladesine (calcium)', '938448-87-4']"	469.136249	0.8809699999999989	both	mcedrug	pluskal_fda_drugs_5005_I17_id
VDANGULDQQJODZ-UHFFFAOYSA-N	VDANGULDQQJODZ	CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1	CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1	CHLOROPROCAINE	['CHLOROPROCAINE', 'Chloroprocain', '2-Chloroprocaine', '133-16-4', 'Chlorprocaine', 'Halestyn', 'Piocaine', '2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate', 'Chlor-procaine', 'Chloroprocainum', 'Chlorprocainum', 'Cloroprocaina', 'Chloroprocaine [INN]', 'Nesacaine', '2-Diethylaminoethyl 4-amino-2-chloro-benzoate', 'Chloroprocainum [INN-Latin]', 'Cloroprocaina [INN-Spanish]', 'Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester', 'HSDB 3301', 'UNII-5YVB0POT2H', '5YVB0POT2H', '2-(Diethylaminoethyl)-4-amino-2-chlorobenzoate', 'BRN 2808071', 'CHEBI:3636', 'Chloroprocaine (INN)', '4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester', 'DTXSID8022799', '4-14-00-01273 (Beilstein Handbook Reference)', 'Chloroprocainum (INN-Latin)', 'Cloroprocaina (INN-Spanish)', '2-diethylaminoethyl 4-amino-2-chlorobenzoate', 'NESCAINE', 'CHLOROPROCAINE [MI]', 'SCHEMBL6676', 'CHLOROPROCAINE [HSDB]', 'CHLOROPROCAINE [VANDF]', 'DTXCID902799', 'GTPL7145', 'CHLOROPROCAINE [WHO-DD]', 'CHEMBL1179047', 'HY-B1604A', 'N01BA04', 'VDANGULDQQJODZ-UHFFFAOYSA-N', 'AKOS010575135', 'DB01161', 'NCGC00183273-04', 'CS-0013537', 'FT-0713386', 'NS00001214', 'C07877', 'D07678', 'EN300-1590375', 'SR-01000944416', 'Q2964133', 'SR-01000944416-1', 'Z802864938', 'Chloroprocaine hydrochloride', '3858-89-7', 'Chloroprocaine Hcl', 'Chloroprocaine (Hydrochloride)', '2-Chloroprocaine hydrochloride', '2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride', 'CLOROTEKAL', 'IHEEZO', 'CHEBI:3637', 'Nesacaine-Mpf', 'DTXSID6048595', 'Nesecaine-CE', 'LT7Z1YW11H', 'DTXCID6028521', '2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate monohydrochloride', 'UNII-LT7Z1YW11H', 'Chloroprocaine hydrochloride (USP)', '2-Chloroprocaine;Halestyn; Piocaine', '2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride', 'EINECS 223-371-2', '4-Amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester hydrochloride', 'Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester, monohydrochloride', '2-Diethylaminoethyl 4-amino-2-chlorobenzoate hydrochloride', 'CHLOROPROCAINE HYDROCHLORIDE (MART.)', 'CHLOROPROCAINE HYDROCHLORIDE [MART.]', 'CHLOROPROCAINE HYDROCHLORIDE (USP-RS)', 'CHLOROPROCAINE HYDROCHLORIDE [USP-RS]', 'NCGC00183273-01', 'CHLOROPROCAINE HYDROCHLORIDE (USP MONOGRAPH)', 'CHLOROPROCAINE HYDROCHLORIDE [USP MONOGRAPH]', 'NesacaineMPF', '(2-(4-Amino-2-chloro-benzoyloxy)-ethyl)-diethyl-ammonium; chloride', '[2-(4-Amino-2-chloro-benzoyloxy)-ethyl]-diethyl-ammonium; chloride', 'Clorotekal (TN)', 'Nesacaine (TN)', 'chloroprocainhydrochlorid', 'BENZOIC ACID, 4-AMINO-2-CHLORO-, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE', 'CHLOROPROCAINE HCI', 'Chloroprocainehydrochloride', '(CHLOROPROCAINE HCI', 'CHEMBL944', 'CHLORPROCAINE CHLORIDE', 'SCHEMBL24096', 'HY-B1604', 'Tox21_112925', 's4284', 'AKOS027382305', 'CCG-267543', 'CHLOROPROCAINE HYDROCHLORIDE [MI]', '1ST10138', 'chloroprocaine hydrochloride ophthalmic gel', 'MS-24448', 'CAS-3858-89-7', 'CHLOROPROCAINE HYDROCHLORIDE [VANDF]', 'CHLOROPROCAINE HYDROCHLORIDE [WHO-DD]', 'CS-0013536', 'NS00081903', 'SW220257-1', 'D00732', 'EN300-1606288', 'A912305', 'CHLOROPROCAINE HYDROCHLORIDE [ORANGE BOOK]', 'W-106476', 'Q27068150', '2-(DIETHYLAMINO)ETHYL 4-AMINO-2-CHLOROBENZOATE HCL', 'Benzoic acid,4-amino-2-chloro-,2-(diethylamino)ethyl ester', '4-amino-2-chlorobenzoicacid2-(diethylamino)ethylesterhydrochloride', 'CHLOROPROCAINE', 'Chloroprocaine (hydrochloride)', '3858-89-7']	270.113506	1.98548	positive	mcedrug	pluskal_fda_drugs_5005_I17_id
IPWKIXLWTCNBKN-ZCFIWIBFSA-N	IPWKIXLWTCNBKN	Cc1ncc([N+](=O)[O-])n1CC(O)CCl	Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl	166734-83-4	['166734-83-4', 'levornidazole', 'Ornidazole (Levo-)', 'Ornidazole Levo-', '(S)-Ornidazole', 'Levo-ornidazole', '(-)-Tiberal', 'Ornidazole, (S)-', 'Ornidazole, (-)-', 'Levornidazole [WHO-DD]', 'H7CGZ9LP53', '(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol', 'UNII-H7CGZ9LP53', '(2S)-1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', '1H-Imidazole-1-ethanol, alpha-(chloromethyl)-2-methyl-5-nitro-, (alphaS)-', 'NCGC00016723-01', 'CAS-16773-42-5', 'CHEMBL1742294', 'SCHEMBL15158378', 'SCHEMBL18978150', 'AKOS040733927', 'CS-5057', 'NCGC00018275-01', 'NCGC00018275-03', 'HY-18715', 'MS-23217', 'F85284', 'EN300-20060397', '(s)-(-)-1-chloro-3-(-2-methyl-5nitroimidazole-1-yl) propan-2-ol', '(S)-1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol', '1H-IMIDAZOLE-1-ETHANOL, .ALPHA.-(CHLOROMETHYL)-2-METHYL-5-NITRO-, (.ALPHA.S)-', '166734-83-4', 'Ornidazole (Levo-)', '166734-83-4']	219.041069	0.2641	both	mcedrug	pluskal_fda_drugs_5005_I17_id
MAEIEVLCKWDQJH-UHFFFAOYSA-N	MAEIEVLCKWDQJH	CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1	CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1	bumetanide	['bumetanide', '28395-03-1', '3-(Butylamino)-4-phenoxy-5-sulfamoylbenzoic acid', 'Bumex', 'Burinex', 'Fordiuran', 'Lunetoron', 'Fontego', 'Segurex', 'Ro 10-6338', 'Bumetanida', 'Bumetanidum', 'Aquazone', 'Butinat', 'Cambiex', 'Diurama', 'Yurinex', 'Lixil-Leo', '3-(Aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid', 'Bumetanidum [INN-Latin]', 'PF 1593', 'Bumetanida [INN-Spanish]', 'Benzoic acid, 3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-', 'UNII-0Y2S3XUQ5H', 'EINECS 249-004-6', '0Y2S3XUQ5H', 'BRN 2185351', 'CHEBI:3213', 'Ro-10-6338', 'Bumetanide (Ro 10-6338)', 'DTXSID5022699', 'Bumethanide', 'BENZOIC ACID, 3-(BUTYLAMINO)-4-PHENOXY-5-SULFAMOYL-', '3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid', '3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid', 'Ro-106338', 'MLS000028457', 'DTXCID702699', 'Burine', '3-butylamino-4-phenoxy-5-sulfamoylbenzoic acid', 'S95008.', 'S-95008.', 'MFCD00078949', 'NSC 758145', 'Bumetanide [USAN:USP:INN:BAN:JAN]', 'NCGC00015149-02', 'SMR000058418', 'Lixil', 'CAS-28395-03-1', 'Ro 10-6338;PF 1593', 'Bumetanidum (INN-Latin)', 'Bumetanida (INN-Spanish)', 'BUMETANIDE (MART.)', 'BUMETANIDE [MART.]', 'BUMETANIDE (USP-RS)', 'BUMETANIDE [USP-RS]', 'BUMETANIDE (EP IMPURITY)', 'BUMETANIDE [EP IMPURITY]', '3-(BUTYLAMINO)-4-PHENOXY-5-SULFAMOYLBENZOIC ACID.', 'BUMETANIDE (EP MONOGRAPH)', 'BUMETANIDE [EP MONOGRAPH]', 'Bufenox', 'BUMETANIDE (USP MONOGRAPH)', 'BUMETANIDE [USP MONOGRAPH]', 'C17H20N2O5S', 'Bumetanide (USAN:USP:INN:BAN:JAN)', 'Bumex (TN)', 'SR-01000003062', 'Bumetanide?', 'Bumetanide in bulk', '82U', 'Prestwick_679', 'Spectrum_001317', 'Bumetanide, >=98%', 'BUMETANIDE [MI]', 'BUMETANIDE [INN]', 'BUMETANIDE [JAN]', 'Opera_ID_1734', 'Prestwick0_000276', 'Prestwick1_000276', 'Prestwick2_000276', 'Prestwick3_000276', 'Spectrum2_001050', 'Spectrum3_001481', 'Spectrum4_000030', 'Spectrum5_001212', 'BUMETANIDE [USAN]', 'Lopac-B-3023', 'BUMETANIDE [VANDF]', 'B 3023', 'cid_2471', 'BUMETANIDE [WHO-DD]', 'CHEMBL1072', 'Lopac0_000162', 'SCHEMBL27525', 'BSPBio_000152', 'BSPBio_001508', 'BSPBio_003061', 'KBioGR_000228', 'KBioGR_000439', 'KBioSS_000228', 'KBioSS_001797', '3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid', 'MLS001148265', 'DivK1c_000034', 'SPECTRUM1502004', 'SPBio_000980', 'SPBio_002371', 'BPBio1_000168', 'Bumetanide (JP17/USP/INN)', 'GTPL4837', 'BUMETANIDE [ORANGE BOOK]', 'BDBM25903', 'HMS500B16', 'KBio1_000034', 'KBio2_000228', 'KBio2_001797', 'KBio2_002796', 'KBio2_004365', 'KBio2_005364', 'KBio2_006933', 'KBio3_000455', 'KBio3_000456', 'KBio3_002561', 'C03CA02', 'NINDS_000034', '3-(aminosulfonyl)-5-(butylamino)-4-(phenyloxy)benzoic acid', 'Bio1_000421', 'Bio1_000910', 'Bio1_001399', 'Bio2_000228', 'Bio2_000708', 'HMS1361L10', 'HMS1568H14', 'HMS1791L10', 'HMS1921B20', 'HMS1989L10', 'HMS2089P13', 'HMS2092N03', 'HMS2095H14', 'HMS2230P15', 'HMS3259O08', 'HMS3260B05', 'HMS3374E02', 'HMS3402L10', 'HMS3654B13', 'HMS3712H14', 'HMS3873C13', 'Pharmakon1600-01502004', 'BCP28485', 'Tox21_110088', 'Tox21_500162', 'CCG-40125', 'NSC758145', 's1287', 'AKOS015896600', 'Tox21_110088_1', 'AC-8115', 'CS-1821', 'DB00887', 'KS-5211', 'LP00162', 'NC00550', 'NSC-758145', 'SDCCGSBI-0050150.P004', 'IDI1_000034', 'IDI1_033978', 'SMP1_000049', 'NCGC00015149-01', 'NCGC00015149-03', 'NCGC00015149-04', 'NCGC00015149-05', 'NCGC00015149-06', 'NCGC00015149-07', 'NCGC00015149-08', 'NCGC00015149-09', 'NCGC00015149-10', 'NCGC00015149-11', 'NCGC00015149-12', 'NCGC00015149-13', 'NCGC00015149-15', 'NCGC00015149-16', 'NCGC00015149-26', 'NCGC00022072-03', 'NCGC00022072-04', 'NCGC00022072-05', 'NCGC00022072-06', 'NCGC00022072-07', 'NCGC00022072-08', 'NCGC00260847-01', 'HY-17468', 'SBI-0050150.P003', 'AB00052253', 'EU-0100162', 'NS00009049', 'SW196834-3', 'D00247', 'EN300-122330', '3-butylamino-4-phenoxy-5-sulphamyl-benzoic acid', 'AB00052253-15', 'AB00052253-16', 'AB00052253_17', 'AB00052253_18', '3-n-butylamino-4-phenoxy-5-sulfamyl-benzoic acid', '3-n-butylamino-4-phenoxy-5-sulphamyl-benzoic acid', 'A819434', 'Q275926', 'J-017055', 'SR-01000003062-2', 'SR-01000003062-4', 'SR-01000003062-7', 'BRD-K38197229-001-06-7', 'BRD-K38197229-001-17-4', '3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-benzoic acid', 'Z1541758727', 'Bumetanide, British Pharmacopoeia (BP) Reference Standard', 'Bumetanide, European Pharmacopoeia (EP) Reference Standard', 'Bumetanide, United States Pharmacopeia (USP) Reference Standard', 'Ro 10-6338; PF 1593 pound>>Ro-10-6338; PF1593 pound>>Ro10-6338; PF-1593', 'Bumetanide; 3-(Butylamino)-4-phenoxy-5-sulfamoylbenzoic acid; Benzoic acid, 3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-; Benzoic acid, 3-(butylamino)-4-phenoxy-5-sulfamoyl- (8CI); 3-(Aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid; 3-(Butylamino)-4-ph', 'bumetanide', 'Bumetanide', '28395-03-1']	364.109293	1.56835	both	mcedrug	pluskal_fda_drugs_5005_I17_id
HTIQEAQVCYTUBX-UHFFFAOYSA-N	HTIQEAQVCYTUBX	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	amlodipine	['amlodipine', '88150-42-9', 'Norvasc', 'Amlocard', 'Coroval', 'Lipinox', 'Amlodipino', 'Amlodipinum', 'Amlodipine Free Base', 'AMLODIPINE BASE', 'Caduet', 'Istin', 'Amlodipinum [Latin]', 'CHEBI:2668', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Amlodis', 'UNII-1J444QC288', 'HSDB 7079', 'HGP0904', 'UK-4834011', 'HGP-0904', 'Norvasc (TN)', 'CKD-330 COMPONENT AMLODIPINE', '1J444QC288', '3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXSID7022596', 'EC 425-820-1', 'Amlodipino [Spanish]', '88150-42-9 (free base)', 'Amlodipinum (Latin)', 'MFCD00864687', '(R)-Amlodipine-d4', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', 'Amlodipine [INN:BAN]', 'AMLODIPINE (MART.)', 'AMLODIPINE [MART.]', 'Racemic Amlodipine', '(RS)-3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylat', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-', '3-ethyl 5-methyl 2-{[(2-aminoethyl)oxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'SR-05000001461', 'NCGC00165957-04', 'Amlodipine 100 microg/mL in Acetonitrile', 'amlodipina', '(RS)-3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[2-aminoethoxymethyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', 'amlodipine (NORVASC)', 'AMLODIPINE [MI]', 'Amlodipine (USP/INN)', 'AMLODIPINE [INN]', 'Spectrum2_000486', 'Spectrum3_001004', 'Spectrum4_001132', 'Spectrum5_001550', 'AMLODIPINE [VANDF]', 'AMLODIPINE [WHO-DD]', 'CHEMBL1491', 'SCHEMBL26478', 'BSPBio_002727', 'KBioGR_001643', '3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'MLS001401409', 'AMLODIPINE [EMA EPAR]', 'BIDD:GT0810', 'SPBio_000351', 'DTXCID302596', 'GTPL6981', 'AMLODIPINE [ORANGE BOOK]', 'CHEMBL3211346', 'CHEMBL3304444', 'KBio3_001947', 'C08CA01', 'Copalia (amlodipine + valsartan)', 'Morphine Sulfate Pentahydrate USP', 'BCPP000403', 'HMS2052N03', 'HMS2089H07', 'HMS2231K08', 'HMS3370G17', 'HMS3394N03', 'HMS3651I04', 'HMS3713C10', 'BCP02420', 'HY-B0317', 'BDBM50088383', 's1905', 'AKOS015843475', 'AC-4535', 'BCP9000295', 'CCG-101157', 'CCG-220414', 'DB00381', 'NC00407', 'NCGC00165957-01', 'NCGC00165957-02', 'NCGC00165957-03', 'NCGC00165957-05', 'NCGC00165957-07', '3-Ethyl 5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', 'AS-13747', 'BA164164', 'CPD000469198', 'O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'PD003146', 'PD033068', 'SMR000469198', 'SY104813', 'UK-48340', 'FT-0602653', 'FT-0657130', 'FT-0662111', 'FT-0662112', 'NS00000043', 'SW220228-1', 'C06825', 'D07450', 'EN300-708796', 'AB01209618-01', 'AB01274726-01', 'AB01274726-02', 'AB01274726_03', 'AB01274726_04', 'AB01274726_05', 'Katerzia (amlodipine oral suspension, 1 mg/mL)', 'A842481', 'Q411347', 'Katerzia&reg (amlodipine oral suspension, 1 mg/mL)', 'SR-05000001461-3', 'SR-05000001461-4', 'SR-05000001461-5', 'BRD-A22032524-074-02-4', 'BRD-A22032524-074-03-2', 'BRD-A22032524-074-04-0', '2-(2-aminoethoxy)methyl-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methylester', '2-[2-Aminoethoxymethyl]-3-ethoxycarbonyl-4-(2-chlorophenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '3-ETHYL 5-METHYL (+/-)-2-((2-AMINOETHOXY)METHYL)-4-(O-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE', '3-ethyl 5-methyl ester 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid', '3-Ethyl 5-methylester, (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl 5-methylester, (+/-)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-Ethyl-5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylate', '3-Ethyl-5-methyl (.+/-.)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-1-deuterio-2-[2-(dideuterioamino)ethoxymethyl]-6-methyl-4H-pyridine-3,5-dicarboxylate', 'Amlodipine maleate', '88150-47-4', 'Amvaz', 'Amlodipine (maleate)', 'Amlodipine maleate [USAN]', 'UNII-CQ27G2BZJM', 'CQ27G2BZJM', 'UK-48,340-11', '3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate maleate', 'UK-48340-11', 'Amlodipine (+-)-form maleate', '1357024-06-6', 'Amlodipine maleate (USAN)', '(Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'AMLODIPINE MALEATE (MART.)', 'AMLODIPINE MALEATE [MART.]', '3,5-PYRIDINEDICARBOXYLIC ACID, 2-((2-AMINOETHOXY)METHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, (+/-)-, (Z)-2-BUTENEDIOATE (1:1)', '3-ETHYL 5-METHYL 2-(2-AMINOETHOXYMETHYL)-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-3,5-PYRIDINEDICARBOXYLATE MALEATE (1:1)', 'UK 48,340-11', 'Amlodipine Maleate; 2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methyl ester (Z)-2-butenedioate (1:1); Amlodipine maleate; UK 48340-11', 'Amvaz (TN)', '3-Ethyl 5-methyl (+-)-2-((2-aminoethoxy)methyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate, maleate (1:1)', 'Amlodipine Maleate (1:1)', 'SCHEMBL121252', 'AMLODIPINE MALEATE [MI]', 'CHEMBL1200984', 'HY-B0317A', 'TZNOWAJJWCGILX-BTJKTKAUSA-N', 'DTXSID601027708', 'AMLODIPINE MALEATE [WHO-DD]', 'BCP12616', 'MFCD02259457', 's5966', 'AKOS015962119', 'AC-4701', 'CS-3987', 'AMLODIPINE MALEATE [ORANGE BOOK]', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (+-)-, (Z)-2-butenedioate (1:1)', '3,5-Pyridinedicarboxylic acid,2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-,3-ethyl 5-methyl ester, (2Z)-2-butenedioate (1:1)', 'AS-14630', 'BA164165', 'D02914', 'Q27275625', '2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine maleate', '3-ethyl5-methyl2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylatemaleate', 'amlodipine', 'Amlodipine (maleate)', '88150-47-4']	408.1452	2.211590000000001	positive	mcedrug	pluskal_fda_drugs_5005_I17_id
BLJRIMJGRPQVNF-JTQLQIEISA-N	BLJRIMJGRPQVNF	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	timolol	['timolol', '26839-75-8', '(S)-timolol', 'Timoptic', 'Timolol GFS', 'Timolol anhydrous', '(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol', 'Timoptic-XE', '(S)-timolol (anhydrous)', 'Timololum [INN-Latin]', '(-)-3-Morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole', 'S-(-)-3-(3-tert-Butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole', 'Timolol (INN)', '(S)-1-(1,1-(Dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol', '(S)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol', 'Betimol (TN)', 'Timopic', 'CHEMBL499', '5JKY92S7BR', 'CHEBI:9599', 'DTXSID4023674', '(2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol', 'NCGC00016798-06', 'Timololum', 'TIMOLOL [INN]', '2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (2S)-', 'DTXCID203674', '2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (2S)-', 'Timolol (TN)', 'CAS-26839-75-8', 'HSDB 6533', 'Timolol [USAN:INN]', 'EINECS 248-032-6', 'CAS-26921-17-5', 'UNII-5JKY92S7BR', '(S)-Timolol; Arutimol; L-Timolol', 'Tocris-0649', 'TIMOLOL [HSDB]', 'TIMOLOL [MI]', 'Prestwick0_000948', 'Prestwick1_000948', 'Prestwick2_000948', 'Prestwick3_000948', 'Lopac-T-6394', 'TIMOLOL [WHO-DD]', 'SCHEMBL4912', 'Lopac0_001189', 'Oprea1_640981', 'BSPBio_000916', 'GTPL565', '2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (S)-', 'BIDD:GT0073', 'SPBio_003075', 'BPBio1_001008', 'HMS2089I11', 'HMS3259C20', 'Tox21_110614', 'BDBM50292219', 'AKOS015969764', 'Tox21_110614_1', 'DB00373', 'NC00592', '(2S)-3-[(tert-butyl)amino]-1-(4-morpholin-4-yl(1,2,5-thiadiazol-3-yl)oxy)propa n-2-ol', 'NCGC00016038-01', 'NCGC00016038-02', 'NCGC00016798-01', 'NCGC00016798-02', 'NCGC00016798-03', 'NCGC00016798-05', 'NCGC00016798-07', 'NCGC00016798-08', 'NCGC00016798-09', 'NCGC00016798-11', 'NCGC00016798-20', 'NCGC00022033-02', 'NCGC00022033-04', 'NCGC00022033-05', '(2S)-1-[(1,1-dimethylethyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol', 'HY-17494', 'AB00513729', 'CS-0009238', 'NS00115928', 'C07141', 'D08600', 'AB00513729-17', 'EN300-17982937', 'Q413994', 'W-107148', 'BRD-K08806317-050-03-6', 'BRD-K08806317-103-02-5', '(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1, 2, 5-thiadiazol-3-yl)oxy]propan-2-ol', '(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol', '(S)-1-(TERT-BUTYLAMINO)-3-((4-MORPHOLINO-1,2,5-THIADIAZOL-3-YL)OXY)-2-PROPANOL', '(S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol', '(S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol', '1-(tert-butylamino)-3-[4-(1,4-oxazinan-4-yl)-1,2,5-thiadiazol-3-yloxy]-(2S)-propan-2-ol', '(S)-Timolol (Maleate)', '26921-17-5', 'timolol', '(S)-Timolol (Maleate)', '26921-17-5']	316.156912	-0.3405199999999988	positive	mcedrug	pluskal_fda_drugs_5005_I17_id
HTIQEAQVCYTUBX-KRWDZBQOSA-N	HTIQEAQVCYTUBX	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	Levamlodipine	['Levamlodipine', '(S)-Amlodipine', '103129-82-4', 'S-Amlodipine', 'Levoamlodipine', 'Amlodipine, (s)-', 'Levamlodipine [INN]', 'UNII-0P6NLP6806', '0P6NLP6806', '(4S)-2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester', '3-ethyl 5-methyl (S)-2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'CHEBI:53796', '3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (4S)-', '3-Ethyl 5-methyl (4S)-2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Levoamlodipine Besylate', '3-ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', '(-)-Amlodipine', '2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-3-ethoxy-carbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine', '3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (4S)-', 'levamlodipino', 'levamlodipinum', 'S-Amlodipine Besylate', 'SCHEMBL41283', 'LEVAMLODIPINE [WHO-DD]', 'CHEMBL2111097', 'DTXSID50904504', 'HTIQEAQVCYTUBX-KRWDZBQOSA-N', 'HMS3885M19', 'BCP22052', 'MFCD09832686', 's3674', 'AKOS015896087', 'AM90308', 'BCP9000849', 'CCG-268748', 'DB09237', 'AGSAV301 COMPONENT LEVAMLODIPINE', 'BS-42190', 'HY-14744', 'CS-0003533', 'NS00098782', 'D97381', 'A800681', 'EN300-19633977', 'Q-101935', 'Q6534831', '3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Levamlodipine besylate', '150566-71-5', 'Levamlodipine', 'Levamlodipine besylate', '150566-71-5']	408.1452	2.211590000000001	positive	mcedrug	pluskal_fda_drugs_5005_I18_id
VZCYOOQTPOCHFL-OWOJBTEDSA-N	VZCYOOQTPOCHFL	O=C(O)C=CC(=O)O	O=C(O)/C=C/C(=O)O	fumaric acid	['fumaric acid', '110-17-8', 'trans-Butenedioic acid', 'Allomaleic acid', 'fumarate', 'Lichenic acid', 'Boletic acid', '(2E)-but-2-enedioic acid', '2-Butenedioic acid', 'Tumaric acid', 'trans-1,2-Ethylenedicarboxylic acid', '(E)-2-Butenedioic acid', 'Allomalenic acid', 'But-2-enedioic acid', 'trans-2-Butenedioic acid', 'Butenedioic acid', 'Fumaricum acidum', '2-Butenedioic acid, (E)-', 'Kyselina fumarova', '2-Butenedioic acid (E)-', 'USAF EK-P-583', 'Butenedioic acid, (E)-', 'FEMA No. 2488', '(2E)-2-butenedioic acid', 'Caswell No. 465E', 'FEMA Number 2488', 'NSC-2752', 'Fumarsaeure', '(E)-but-2-enedioic acid', 'Allomaleic-acid', 'Boletic-acid', '2-Butenedioic acid (2E)-', '1,2-Ethylenedicarboxylic acid, (E)', 'CCRIS 1039', 'HSDB 710', '2-(E)-Butenedioic acid', 'trans-but-2-enedioic acid', 'U-1149', '(E)-Butenedioic acid', '1,2-Ethenedicarboxylic acid, trans-', 'EPA Pesticide Chemical Code 051201', '6915-18-0', 'AI3-24236', 'EINECS 203-743-0', 'BRN 0605763', 'Fumaric acid (NF)', 'Fumaric acid [NF]', 'INS NO.297', 'DTXSID3021518', 'UNII-88XHZ13131', 'CHEBI:18012', 'INS-297', 'NSC2752', 'ethylenedicarboxylic acid', 'Maleic-2,3-d2 acid', '88XHZ13131', 'E297', 'DTXCID601518', 'Maleic acid-2,3-13C2', 'E-297', '2(TRANS)-BUTENEDIOIC ACID', 'EC 203-743-0', 'FC 33', '4-02-00-02202 (Beilstein Handbook Reference)', 'MFCD00002700', 'fum', 'Lichenic acid (VAN)', 'FUMARIC ACID (II)', 'FUMARIC ACID [II]', '(E)-2-Butenedioate', 'Fumaric acid 1000 microg/mL in Acetonitrile:Water', 'Kyselina fumarova [Czech]', 'FUMARIC ACID (MART.)', 'FUMARIC ACID [MART.]', 'FUMARIC ACID (USP-RS)', 'FUMARIC ACID [USP-RS]', '(2E)-but-2-enedioate', 'FUMARIC ACID (USP IMPURITY)', 'FUMARIC ACID [USP IMPURITY]', 'Donitic acid', 'but-2-enedioicacid', 'CAS-110-17-8', 'fumarate, 10', 'trans-1,2-Ethenedicarboxylic acid', 'MALIC ACID IMPURITY A (EP IMPURITY)', 'MALIC ACID IMPURITY A [EP IMPURITY]', '(E)-1,2-Ethylenedicarboxylic acid', 'trans-1,2-Ethylenediccarboxylic acid', 'E-2-Butenedioic acid', 'Fumaric acid (8CI)', '26099-09-2', 'FC 33 (acid)', 'SODIUM AUROTHIOMALATE IMPURITY B (EP IMPURITY)', 'SODIUM AUROTHIOMALATE IMPURITY B [EP IMPURITY]', 'Futrans-2-Butenedioic Acid', 'fumarsaure', 'Allomaleate', 'Boletate', 'Lichenate', 'Acido lichenico', 'fumeric acid', 'Acido boletico', 'Acido fumarico', 'Acido allomaleico', 'trans-Butenedioate', 'NCGC00091192-02', 'Fumaric Acid,(S)', 'trans-2-Butendisaure', 'trans-2-Butenedioate', '2-(E)-Butenedioate', 'Fumaric acid, 99%', 'Acido trans butendioico', 'trans-Ethylendicarbonsaure', '(Trans)-butenedioic acid', 'F0067', 'Fumaric acid, >=99%', 'FEMA Number: 2488', 'bmse000083', 'FUMARIC ACID [MI]', 'WLN: QV1U1VQ-T', 'FUMARIC ACID [FCC]', 'SCHEMBL1177', 'FUMARIC ACID [FHFI]', 'FUMARIC ACID [HSDB]', 'FUMARIC ACID [INCI]', 'FUMARIC ACID [VANDF]', 'MLS002454406', '1,2-ethylenedicarboxylic acid', '2-butenedioic acid, (2E)-', '(2E)-2-Butenedioic acid #', 'FUMARIC ACID [WHO-DD]', 'CHEMBL503160', 'FUMARICUM ACIDUM [HPUS]', 'trans-1,2-Ethylenedicarboxylate', 'BDBM26122', 'CHEBI:22958', 'HMS2270C12', 'Pharmakon1600-01301022', 'Fumaric acid, >=99.0% (T)', 'AMY30339', 'STR02646', 'Acido trans 1,2-etenedicarbossilico', 'Tox21_201769', 'Tox21_302826', '2-Butenedioic acid (2E)- (9CI)', 'Acido trans 1,2-etilendicarbossilico', 'Fumaric acid, >=99%, FCC, FG', 'NSC760395', 's4952', 'AKOS000118896', 'Fumaric acid, qNMR Standard for DMSO', 'CCG-266065', 'CS-W016599', 'DB01677', 'HY-W015883', 'NSC-760395', 'USEPA/OPP Pesticide Code: 051201', 'NCGC00091192-01', 'NCGC00091192-03', 'NCGC00256360-01', 'NCGC00259318-01', 'BP-13087', 'Fumaric acid, tested according to USP/NF', 'LS-12976', 'SMR000112117', 'Fumaric acid, puriss., >=99.5% (T)', 'NS00074156', 'EN300-17996', 'Fumaric acid, Vetec(TM) reagent grade, 99%', '1, (E)', 'C00122', 'D02308', 'D85166', 'Q139857', 'Fumaric acid, BioReagent, suitable for cell culture', 'J-002389', 'Fumarate; 2-Butenedioic acid; Trans-Butenedioic acid', 'Z57127460', 'F8886-8257', 'Fumaric acid, certified reference material, TraceCERT(R)', '26B3632D-E93F-4655-90B0-3C17855294BA', 'Fumaric acid, anhydrous, free-flowing, Redi-Dri(TM), >=99%', 'Fumaric acid, European Pharmacopoeia (EP) Reference Standard', 'Fumaric acid, United States Pharmacopeia (USP) Reference Standard', 'Fumaric Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'fumaric acid', 'Fumaric acid', '110-17-8']	116.010959	-0.2881999999999998	missing	mcedrug	pluskal_fda_drugs_5005_I18_id
GNOGSFBXBWBTIG-UHFFFAOYSA-N	GNOGSFBXBWBTIG	CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I	CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I	Acetrizoic acid	['Acetrizoic acid', '85-36-9', '3-Acetamido-2,4,6-triiodobenzoic acid', 'Urokonic acid', 'Opacaron', 'Urokon', 'Acetrizoesaeure', 'ACETRIAZOIC ACID', 'Acetrizoate', '3-(Acetylamino)-2,4,6-triiodobenzoic acid', 'Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-', '2,4,6-TRIIODO-3-ACETAMIDOBENZOIC ACID', 'NSC-758681', '3-acetamido-2,4,6-triiodo-benzoic acid', 'Acido 3-acetilamino-2,4,6-triiodobenzoico', 'DTXSID2022549', 'CHEBI:34521', '24256BQV7M', 'BENZOIC ACID, 3-ACETAMIDO-2,4,6-TRIIODO-', 'NCGC00095105-01', 'Acide acetrizoique', 'DTXCID002549', 'AcetrizoicAcid', 'CAS-85-36-9', 'Acetrizoic acid [USP]', 'EINECS 201-600-7', 'BRN 2219129', 'UNII-24256BQV7M', 'acetriazoic-acid', 'Acido 3-acetilamino-2,4,6-triiodobenzoico [Italian]', '3-Acetamino-2,4,6-triiodobenzoic acid', 'Spectrum_001759', 'Spectrum2_000028', 'Spectrum3_000988', 'Spectrum4_001114', 'Spectrum5_001859', 'ACETRIZOIC ACID [MI]', 'BSPBio_002655', 'KBioGR_001588', 'KBioSS_002239', 'MLS004773977', 'SCHEMBL433123', 'SPECTRUM1504142', 'SPBio_000095', 'ACETRIZOIC ACID [MART.]', 'CHEMBL1201327', 'SCHEMBL20608774', 'GNOGSFBXBWBTIG-UHFFFAOYSA-', 'KBio2_002239', 'KBio2_004807', 'KBio2_007375', 'KBio3_001875', 'ACETRIZOIC ACID [WHO-DD]', 'GNOGSFBXBWBTIG-UHFFFAOYSA-N', 'HMS1922D11', 'HMS2093A04', 'Pharmakon1600-01504142', 'HY-B1406', 'Tox21_111423', 'CCG-40045', 'MFCD00016495', 'NSC758681', 'AKOS015902793', 'Tox21_111423_1', 'CS-4861', 'DB09347', 'NSC 758681', 'NCGC00095105-02', 'NCGC00095105-03', 'NCGC00095105-05', 'AS-56665', 'SMR003500670', 'SBI-0206722.P001', 'A0858', 'FT-0621816', 'NS00038885', 'D02457', 'T71398', 'AB01563018_01', 'EN300-7400865', 'SR-05000001942', 'Q3604494', 'SR-05000001942-1', 'InChI=1/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)', 'Acetrizoic acid', 'Acetrizoic acid', '85-36-9']	556.748187	2.72168	both	mcedrug	pluskal_fda_drugs_5005_I18_id
ZXNRTKGTQJPIJK-UHFFFAOYSA-N	ZXNRTKGTQJPIJK	COc1ccc(C(=O)N2CCCC2=O)cc1	COc1ccc(C(=O)N2CCCC2=O)cc1	aniracetam	['aniracetam', '72432-10-1', 'Draganon', 'Sarpul', '1-(4-Methoxybenzoyl)-2-pyrrolidinone', '1-(4-methoxybenzoyl)pyrrolidin-2-one', 'Ampamet', 'Ro 13-5057', '1-p-Anisoyl-2-pyrrolidinone', 'Ro-13-5057', '1-p-anisoylpyrrolidin-2-one', '1-[(4-methoxyphenyl)carbonyl]pyrrolidin-2-one', 'MFCD00153767', 'NSC-758223', '2-Pyrrolidinone, 1-(4-methoxybenzoyl)-', 'MLS000079240', 'DTXSID5045128', 'CHEBI:47943', '5L16LKN964', 'Ro-135057', 'aniracetam;p-methoxybenzoyl-2-pirrolidone', 'NCGC00015116-10', 'SMR000038438', 'DTXCID3025128', 'Aniracetamun', 'Memodrin', '1-anisoyl-2-pyrrolidinone', 'Aniracetamun [INN-Latin]', 'Aniracetam [USAN:INN:JAN]', 'CAS-72432-10-1', 'SR-01000003147', 'Ro 135057', 'BRN 4807205', 'Reset', 'UNII-5L16LKN964', '1-(p-Methoxybenzoyl)-2-pyrrolidinon [German]', 'Aniracetam ,(S)', '1-(p-Methoxybenzoyl)-2-pyrrolidinon', 'Spectrum_001342', 'Tocris-0867', 'Aniracetam, >=98%', 'ANIRACETAM [MI]', 'Opera_ID_294', 'ANIRACETAM [INN]', 'ANIRACETAM [JAN]', 'Spectrum3_001553', 'Spectrum4_000761', 'Spectrum5_001609', 'ANIRACETAM [USAN]', 'Lopac-A-9950', 'Biomol-NT_000222', 'ANIRACETAM [MART.]', 'ANIRACETAM [WHO-DD]', 'Lopac0_000115', 'SCHEMBL70998', 'BSPBio_003026', 'KBioGR_001142', 'KBioSS_001822', 'MLS000028591', 'MLS001201800', 'Aniracetam (JAN/USAN/INN)', 'CHEMBL36994', 'DivK1c_000403', 'SPECTRUM1503078', 'BPBio1_001316', 'GTPL4133', 'HMS501E05', 'KBio1_000403', 'KBio2_001822', 'KBio2_004390', 'KBio2_006958', 'KBio3_002526', 'NINDS_000403', 'BCPP000399', 'HMS2089O17', 'HMS2094K07', 'HMS2234E11', 'HMS3260G12', 'HMS3266L08', 'HMS3411P17', 'HMS3657G11', 'HMS3675P17', 'HMS3713N20', 'HMS3884C09', 'Pharmakon1600-01503078', 'BCP02091', 'Tox21_110086', 'Tox21_500115', '1-(4-Methoxybenzoyl)-2-pyrrolidone', 'HB0116', 'NSC758223', 's1281', '1-(p-methoxybenzoyl)-2-pyrrolidinone', 'AKOS005066313', 'Tox21_110086_1', 'AB04115', 'BCP9000303', 'CCG-204210', 'CS-1793', 'DB04599', 'KS-5313', 'LP00115', 'NSC 758223', 'SDCCGSBI-0050103.P005', 'IDI1_000403', 'NCGC00015116-01', 'NCGC00015116-02', 'NCGC00015116-03', 'NCGC00015116-04', 'NCGC00015116-05', 'NCGC00015116-06', 'NCGC00015116-07', 'NCGC00015116-08', 'NCGC00015116-09', 'NCGC00015116-11', 'NCGC00015116-12', 'NCGC00015116-13', 'NCGC00015116-24', 'NCGC00021402-02', 'NCGC00021402-05', 'NCGC00021402-06', 'NCGC00021402-07', 'NCGC00021402-08', 'NCGC00260800-01', 'Ro-13-3057', '1-(4-Methoxy-benzoyl)-pyrrolidin-2-one', '1-(4-Methoxybenzoyl)-2-pyrrolidinone #', 'AC-15651', 'BA164183', 'HY-10932', 'SY052612', 'SBI-0050103.P004', 'EU-0100115', 'FT-0649064', 'NS00017748', 'SW199095-2', 'A 9950', 'D01883', 'H10883', 'AB00053303-14', 'AB00053303_15', 'AB00053303_16', 'ANIRACETAM; 1-P-ANISOYL-2-PYRROLIDINONE', 'A837527', 'Q417630', 'SR-01000003147-2', 'SR-01000003147-4', 'SR-01000003147-6', 'SR-01000003147-8', 'BRD-K88611939-001-02-6', 'BRD-K88611939-001-13-3', 'aniracetam', 'Aniracetam', '72432-10-1']	219.089543	0.94068	positive	mcedrug	pluskal_fda_drugs_5005_I18_id
CJGYSWNGNKCJSB-YVLZZHOMSA-N	CJGYSWNGNKCJSB	CCCC(=O)Nc1c2ncn(C3OC4COP(=O)(O)OC4C3OC(=O)CCC)c2ncn1	CCCC(=O)Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2ncn1	bucladesine	"['bucladesine', 'Dibutyryl cAMP', 'Dibutyryl cyclic AMP', '362-74-3', 'dBcAMP', ""Dibutyryl-3',5'-AMP"", 'Cyclic AMP dibutyrate', ""Dibutyryl 3',5'-cyclic AMP"", 'Bucladesine [INN]', ""3',5'-Cyclic AMP dibutyrate"", 'Bucladesina', 'Bucladesinum', 'Dibutyryladenosine cyclic monophosphate', ""Dibutyryl cyclic 3',5'-adenylic acid"", 'Dibutyryl cyclic adenosine monophosphate', ""Dibutyryl adenosine 3',5'-monophosphate"", ""Dibutyryl adenosine 3',5'-cyclic phosphate"", 'Actosin', 'Bucladesine sodium', ""Dibutyryladenosine 3',5'-cyclic monophosphate"", ""Dibutyryl cyclic adenosine 3',5'-monophosphate"", 'Cyclic dibutyryl AMP', '63X7MBT2LQ', 'DBC-AMP', ""N(6),2'-O-dibutyryl cAMP"", 'DTXSID1040459', 'CHEBI:50095', ""N(6),O(2')-dibutyryl cAMP"", ""AMP N6-2'-O-dibutyrate"", ""N(6),2'-O-dibutyryl cyclic AMP"", 'Bucladesine (INN)', ""N(6),O(2')-dibutyryl cyclic AMP"", ""N6,O2'-Dibutyryl cyclic AMP"", 'NSC-143108', ""N6,2'-O-Dibutyryl cyclic AMP"", ""N(6),O(2')-dibutyryl cyclic 3',5'-AMP"", ""N(6),O(2')-dibutyryl-3',5'-cyclic AMP"", 'DT 5621', 'DT-5621', ""Dibutyryl-3',5'-adenosine monophosphate"", 'Dibutyl cyclic AMP', ""N(6),O(2')-dibutyryladenosine 3',5'-monophosphate"", 'Bucladesinum [Latin]', 'Dibutyryl acid, AMP', 'Bucladesina [Spanish]', 'AMP, cyclic dibutyryl', ""Dibutyryl adenosine cyclic 3',5'-monophosphate"", 'Dibutyrylic cyclic AMP', ""N6,O2'-Dibutyryl cyclic adenosine monophosphate"", ""N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate"", ""6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)"", '16980-89-5', 'Cyclic N6-dibutyryl-AMP', ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate)2'-butanoate"", ""N6,O2'-Dibutyrylcyclic AMP"", 'Dibutyryl adenosine cyclic monophosphate', 'CCRIS 2053', 'Calcium Dibutyryladenosine Cyclophosphate', ""N(sup 6),2'-O-Dibutyryl cAMP"", ""N6,O2'-Dibutyryl 3',5'-AMP"", 'EINECS 206-649-8', 'UNII-63X7MBT2LQ', 'NSC 143108', ""N(sup 6),2'-O-Dibutyryl cyclic AMP"", 'BRN 0871714', ""N(sup 6),O(sup 2')-Dibutyryl cAMP"", ""Cyclic AMP N(sup 6),2'-O-dibutyrate"", ""N6,O2'-Dibutyryl cyclic 3',5'-AMP"", ""N6,O2'-Dibutyryl-3',5'-cyclic AMP"", ""N6,2'-O-Dibutyryl cyclic 3',5'-AMP"", 'DibutyrylcAMP', ""N(sup 6),O(sup 2')-Dibutyryl cyclic AMP"", ""N6,O2'-Dibutyryl adenosine-3',5'-phosphate"", ""N6,O2'-Dibutyryladenosine 3',5'-monophosphate"", ""N6,2'-O-Dibutyryladenosine 3',5'-monophosphate"", ""N6,O2'-Dibutyryl 3',5'-adenosine monophosphate"", 'NCGC00021144-02', '(4aR,6R,7R,7aR)-6-[6-(butanoylamino)-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate', 'Dibutyrl cylic AMP', ""N6,O2'-Dibutyryladenosine cyclic 3',5'-phosphate"", ""N6,O2'-Dibutyrylcyclic adenosine 3',5'-phosphate"", ""Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate"", ""N(6),O(2)'-Dibutyryladenosine-3',5'-monophosphate"", ""N6,2'-O-Dibutyryladenosine cyclic 3',5'-phosphate"", ""N6,2-O-Dibutyryladenosine 3',5'-cyclic monophosphate"", ""N6,O2-Dibutyryl-adenosine 3',5'-cyclic monophosphate"", ""N6,O2'-Dibutyryl adenosine 3',5'-cyclic monophosphate"", ""N6,O2'-Dibutyryl cyclic adenosine 3',5'-monophosphate"", ""N6,2'-O-Dibutyryl cyclic 3',5'-adenosine monophosphate"", ""N6,2'-Dibutyryladenosine cyclic 3',5'-(hydrogen phosphate)"", ""N6,O2'-Dibutyryl cyclic adenosine 3',5'-monophosphoric acid"", 'BUCLADESINE [MI]', 'SCHEMBL62065', 'BSPBio_000997', 'BUCLADESINE [WHO-DD]', 'CHEMBL485980', 'GTPL5485', 'DTXCID9020459', 'SCHEMBL20817487', 'Bio1_000426', 'Bio1_000915', 'Bio1_001404', 'Tox21_110864', 'AKOS040744554', 'DB13242', '[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate', ""Butyramide, N-(9-beta-D-ribofuranosyl-9H-furin-6-yl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", ""Butyramide, N-(9-beta-D-ribofuranosyl-9H-purin-6-yl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", 'CAS-362-74-3', ""N-(9-(beta-D-Ribofuranosyl)-9H-purin-6-yl)butyramide cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", ""N-(9-beta-D-Ribofuranosyl)-9H-purin-6-yl)butyramide cyclic 3',5'-(hydrogen phosphate) 2'-butyrate"", 'NS00022100', 'D07546', ""DIBUTYRYLADENOSINE CYCLIC 3',5'-PHOSPHATE"", 'SR-01000003174', 'Q4983616', 'SR-01000003174-2', 'BRD-A94624445-236-02-2', ""(N6,2'-O-DIBUTYRYL-ADENOSINE-3',5'-MONO-PHOSPHATE"", ""Phosphoric acid, N6,2'-O-dibutryladenosine 3'-5'-cyclic"", '(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-7-yl butanoate', '(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-7-(butanoyloxy)-2-hydroxy-hexahydro-2|E?-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate', '(4aR,6R,7R,7aR)-6-(6-Butyramido-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butyrate', 'Butanoic acid, (4aR,6R,7R,7aR)-tetrahydro-2-hydroxy-2-oxido-6-[6-[(1-oxobutyl)amino]-9H-purin-9-yl]-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-7-yl ester', ""N-(9-.BETA.-D-RIBOFURANOSYL)-9H-PURIN-6-YL)BUTYRAMIDE CYCLIC 3',5'-(HYDROGEN PHOSPHATE) 2'-BUTYRATE"", 'Bucladesine (sodium)', 'bucladesine', 'Bucladesine (sodium)', '16980-89-5']"	469.136249	0.8809699999999989	both	mcedrug	pluskal_fda_drugs_5005_I18_id
GAZGHCHCYRSPIV-SNVBAGLBSA-N	GAZGHCHCYRSPIV	Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1	Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1	Morinidazole (R enantiomer)	['Morinidazole (R enantiomer)', '898230-59-6', '(R)-MORINIDAZOLE', 'Morinidazole R-Enantiomer', 'R-Morinidazole', '(2R)-1-(2-methyl-5-nitro-1H-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol', '(2R)-1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-ol', 'HY-15781A', 'AKOS040733769', 'CS-5059', 'NCGC00485477-01', 'MS-23826', 'F85286', 'EN300-21650499', '(R)-1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-3-morpholinopropan-2-ol', '(r)-1-(2-methyl-5-nitro1h-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol', 'Morinidazole (R enantiomer)', '(R)-Morinidazole', '898230-59-6']	270.132805	-0.6424999999999992	positive	mcedrug	pluskal_fda_drugs_5005_I18_id
HQVZOORKDNCGCK-UHFFFAOYSA-N	HQVZOORKDNCGCK	CC(C)(C)CC(C)(C)c1cc(Cc2c(Cl)cc(Cl)cc2)c(O)cc1	CC(C)(C)CC(C)(C)c1cc(Cc2c(Cl)cc(Cl)cc2)c(O)cc1	clofoctol	['clofoctol', '37693-01-9', 'Octofene', 'Clofoctol [INN]', '2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol', 'alpha-(2,4-Dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol', 'NSC-758389', 'DTXSID5045889', '2-((2,4-Dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)phenol', 'Clofoctol (INN)', 'Phenol, 2-((2,4-dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)-', '704083NI0R', 'NCGC00095016-01', 'Clofoctolum', '2-(2,4-Dichlorobenzyl)-4-(1,1,3,3-tetramethylbutyl)phenol', 'DTXCID3025889', '2-[2,4-Dichlorobenzyl]-4-[1,1,3,3-tetramethylbutyl]phenol', 'Gramplus', '.alpha.-(2,4-Dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol', 'Clofoctolum [INN-Latin]', 'EINECS 253-632-6', 'CAS-37693-01-9', 'BRN 2478182', 'Phenol, 2-[(2,4-dichlorophenyl)methyl]-4-(1,1,3,3-tetramethylbutyl)-', 'UNII-704083NI0R', 'Octofene (TN)', 'Spectrum_001533', 'CLOFOCTOL [MI]', 'Spectrum2_001533', 'Spectrum3_001565', 'Spectrum4_000161', 'Spectrum5_001082', 'CLOFOCTOL [MART.]', 'CLOFOCTOL [WHO-DD]', 'BSPBio_003070', 'KBioGR_000641', 'KBioSS_002013', 'MLS002207309', 'Clofoctol, analytical standard', 'DivK1c_000426', 'SCHEMBL147809', 'SPECTRUM1503206', 'SPBio_001346', 'CHEMBL1476605', 'GTPL12926', 'HMS501F08', 'KBio1_000426', 'KBio2_002013', 'KBio2_004581', 'KBio2_007149', 'KBio3_002570', 'CHEBI:108581', 'NINDS_000426', 'GLXC-25630', 'HMS1922I09', 'Pharmakon1600-01503206', '2-(2,4-dichlorobenzyl)-4-(2,4,4-trimethylpentan-2-yl)phenol', 'HY-B1150', 'Tox21_111389', 'CCG-39311', 'NSC758389', 'AKOS024374914', 'Tox21_111389_1', 'CS-4755', 'DB13237', 'NSC 758389', 'IDI1_000426', 'NCGC00095016-02', 'NCGC00095016-03', 'NCGC00095016-05', 'MS-25826', 'SMR001306814', 'SBI-0051786.P002', 'NS00011739', 'SW220062-1', 'D07244', 'F85246', 'AB00052326_04', 'AB00052326_05', 'SR-01000872766', 'Q3680895', 'SR-01000872766-1', 'BRD-K02900412-001-04-8', 'BRD-K02900412-001-05-5', 'BRD-K02900412-001-07-1', '2-(2,4-Dichlorobenzyl)-4-(1,1,3,3-tetramethylbutyl)phenol #', 'clofoctol', 'Clofoctol', '37693-01-9']	364.136071	6.377060000000006	missing	mcedrug	pluskal_fda_drugs_5005_I18_id
ORNBQBCIOKFOEO-QGVNFLHTSA-N	ORNBQBCIOKFOEO	CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	pregnenolone	['pregnenolone', '145-13-1', 'Arthenolone', '3beta-Hydroxypregn-5-en-20-one', 'Pregnetan', 'Pregneton', 'Pregnolon', 'Prenolon', 'Regnosone', 'Skinostelon', 'Enelone', '5-Pregnen-3beta-ol-20-one', 'Natolone', 'Bina-Skin', 'delta5-Pregnenolone', '5-Pregnen-3-beta-ol-20-one', '(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE', '5-Pregnenolone', '3-beta-Hydroxypregn-5-en-20-one', 'NSC 1616', 'Prestwick_859', '3beta-Hydroxy-5-pregnen-20-one', 'Pregn-5-en-20-one, 3-hydroxy-, (3beta)-', 'Prestwick3_000546', 'Pregnenolone (JAN/INN)', 'Pregn-5-en-20-one, 3beta-hydroxy-', 'DTXSID1036541', 'Pregn-5-ene-3beta-ol-20-one', 'CHEBI:16581', '73R90F7MQ8', '3.beta.-Hydroxypregn-5-en-20-one', '1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone', 'Pregnenolone (3beta-Hydroxypregn-5-en-20-one)', '5-Pregnen-3beta;-ol-20-one', 'DTXCID9016541', 'Pregnenolona', 'Pregnenolonum', 'MFCD00003628', 'Pregnenolone [INN:BAN]', 'Pregnenolonum [INN-Latin]', 'Pregnenolona [INN-Spanish]', 'PLO', 'SMR000112161', '.DELTA.5-Pregnenolone', 'SR-05000002128', 'EINECS 205-647-4', '5-Pregnen-3.beta.-ol-20-one', 'Pregnolone', 'NSC-1616', 'UNII-73R90F7MQ8', '3b-Hydroxy-5-pregnen-20-one', 'NSC-18158', 'Pregn-5-en-20-one, 3-hydroxy-, (3b)-', 'Pregn-5-en-20-one, 3-hydroxy-, (3-beta)-', 'NCGC00163125-02', 'Pregn-5-en-20-one, 3.beta.-hydroxy-', 'CAS-145-13-1', 'Pregn-5-en-20-one, 3-beta-hydroxy-', 'Prestwick0_000546', 'Prestwick1_000546', 'Prestwick2_000546', 'Spectrum5_002057', 'PREGNENOLONE [MI]', 'PREGNENOLONE [INN]', 'PREGNENOLONE [JAN]', 'bmse000476', '5-Pregnen-3b-ol-20-one', 'PREGNENOLONE [VANDF]', 'BIDD:PXR0019', 'BSPBio_000591', 'MLS002153868', 'MLS002207138', 'Pregn-5-en-3b-ol-20-one', 'PREGNENOLONE [WHO-DD]', 'SCHEMBL129572', 'Pregn-5-ene-3b-ol-20-one', 'SPBio_002512', '3-Hydroxy-5-pregnen-20-one', '3b-Hydroxypregn-5-en-20-one', 'BPBio1_000651', 'CHEMBL253363', 'GTPL2376', 'Pregn-5-en-3beta-ol-20-one', 'delta5-Pregnen-3beta-ol-20-one', '3beta-Hydroxy-5-pregenen-20-one', '3beta-Hydroxy-5-pregnene-20-one', '3beta-hydroxypregn-5-ene-20-one', 'HMS1569N13', 'HMS2090J15', 'HMS2096N13', 'HMS2268A04', 'HMS3713N13', 'HMS3884G16', 'Delta5-Pregenen-3beta-ol-20-one', 'Delta5-Pregnene-3beta-ol-20-one', '1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-hydroxy-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone', 'BCP23361', 'HY-B0151', 'Tox21_112011', 'Tox21_302141', 'BDBM50375319', 'CMC_13393', 'LMST02030088', 'Pregnenolone (progesterone precursor)', 's1914', '3beta-Hydroxy-delta5-pregnen-20-one', 'AKOS015841076', 'AKOS015895418', 'Tox21_112011_1', '(3b)-3-hydroxy-Pregn-5-en-20-one', 'CCG-220546', 'CS-1970', 'DB02789', 'DS-7794', 'Pregnenolone 0.1 mg/ml in Acetonitrile', '.DELTA.5-Pregnen-3.beta.-ol-20-one', '5-Pregnen-3beta-ol-20-one, >=98%', 'NCGC00163125-03', 'NCGC00163125-04', 'NCGC00163125-06', 'NCGC00255436-01', 'AC-12806', 'AC-32630', 'BCP0726000217', '3-Hydroxypregn-5-en-20-one, (3.beta.)-', '3.beta.-Hydroxy-.DELTA.5-pregnen-20-one', 'NS00014904', 'P0786', '(3alpha,8alpha)-3-hydroxypregn-5-en-20-one', 'C01953', 'D00143', '17beta-[1-Ketoethyl]-Delta5-androsten-3beta-ol', 'EN300-7388669', 'Pregn-5-en-20-one, 3-hydroxy-, (3.beta.)-', 'Q412158', 'J-008059', 'SR-05000002128-4', 'SR-05000002128-5', '.DELTA. SUP(5)-PREGNEN-3.BETA.-OL-20-ONE', 'BRD-K43880410-001-14-4', '0F6367C4-E1FA-4AEC-9846-7BCC5ADA3417', 'Z2235801892', 'PREGN-5-EN-20-ONE, 3-(3-CARBOXY-, (3.BETA.)-', '17.BETA.-(1-KETOETHYL)-.DELTA. SUP(5)-ANDROSTEN-3.BETA.-OL', '1-((3S,8S,10R,13S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-ethanone', '1-((3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethan-1-one', '1-[(1S,3aS,3bS,7S,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one', '1-[(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16, 17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)]ethanone', 'pregnenolone', 'Pregnenolone', '145-13-1']	316.24023	4.515300000000004	missing	mcedrug	pluskal_fda_drugs_5005_I18_id
XUJNEKJLAYXESH-UWTATZPHSA-N	XUJNEKJLAYXESH	NC(CS)C(=O)O	N[C@H](CS)C(=O)O	D-cysteine	['D-cysteine', '921-01-7', '(2S)-2-amino-3-sulfanylpropanoic acid', 'D-Cystein', '(S)-2-amino-3-mercaptopropanoic acid', 'Cysteine, D-', 'D-Zystein', '(S)-Cysteine', 'D-Amino-3-mercaptopropionic acid', 'D-Cys', '(S)-2-Amino-3-mercaptopropionic acid', '(2S)-2-amino-3-mercaptopropanoic acid', 'CHEBI:16375', 'IU8WN3PPI2', 'CHEMBL171281', 'DCY', 'CCRIS 5542', 'EINECS 213-062-0', 'MFCD00066461', 'UNII-IU8WN3PPI2', 'Epitope ID:140790', 'CYSTEINE. (S)-', 'D-Amino-3-mercaptopropionate', 'SCHEMBL95110', 'GTPL4537', 'D-Cysteine, >=99% (RT)', 'DTXSID60893798', '1f57', '(S)-2-amino-3-mercaptopropanoicacid', 'BDBM50109584', 'BP-20435B', 'AKOS006239329', 'AM81647', 'CS-W019341', 'DB03201', 'HY-W018555', 'NCGC00163332-01', 'AS-12790', 'NS00079857', 'C-9600', 'C00793', 'EN300-122633', 'Q16633812', 'Q27115094', '4A30FFBA-E85B-4310-BCD5-5414B37D35D0', 'D-cysteine', 'D-Cysteine', '921-01-7']	121.019749	-0.6719000000000002	missing	mcedrug	pluskal_fda_drugs_5005_I19_id
HQIRNZOQPUAHHV-UHFFFAOYSA-N	HQIRNZOQPUAHHV	Cc1cc(OCC(O)CNC(C)(C)C)c(Cl)cc1	Cc1cc(OCC(O)CNC(C)(C)C)c(Cl)cc1	BUPRANOLOL	['BUPRANOLOL', 'Ophtorenin', '14556-46-8', 'Bupranol', 'Bupranololum', 'S-Bupranolol', 'KL 255', 'BRN 2272923', '1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol', '1-(tert-Butylamino)-3-((6-chloro-m-tolyl)-oxy)-2-propanol', 'SK&F 16805-A', '858YGI5PIT', '3-(tert-Butylamino)-1-(6-chloro-m-tolyloxy)-2-propanol', '2-Propanol, 1-(tert-butylamino)-3-(6-chloro-m-tolyloxy)-', 'DTXSID7022704', '2-Propanol, 1-(2-chloro-5-methylphenoxy)-3-((1,1-dimethylethyl)amino)-', 'Bupranolol (INN)', 'KL-255 [AS HYDROCHLORIDE]', 'B 1312 [AS HYDROCHLORIDE]', 'BUPRANOLOL [INN]', '2-Propanol, 1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)-', '(S)-Bupranolol', 'Bupranolol [INN:DCF]', 'tert-butyl[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amine', '23284-25-5', 'Bupranololum [INN-Latin]', '(+/-)-Bupranolol; Bupranol; Ophtorenin', '38104-34-6', 'UNII-858YGI5PIT', '1-(tert-Butylamino)-3-[(6-chloro-m-tolyl)-oxy]-2-propanol', 'BUPRANOLOL [MI]', 'BUPRANOLOL [WHO-DD]', 'KL-255 FREE BASE', 'SCHEMBL34061', 'GTPL550', 'B 1312 FREE BASE', 'B-1312 FREE BASE', 'CHEMBL305380', 'DTXCID202704', 'BDBM25765', '1-t-Butylamino-3-(2-chloro-5-methylphenoxy) -2-propanol', 'CHEBI:135123', '2-Propanol, 1-(tert-butylamino)-3-((6-chloro-m-tolyl)oxy)-', 'HMS3604F15', 'HY-A0252', 'Tox21_113691', '()-Bupranolol; Bupranol; Ophtorenin', 'AKOS016015423', 'DB08808', 'NCGC00249915-01', 'AS-82519', 'CAS-14556-46-8', 'CS-0017596', 'NS00001974', 'D07590', 'EN300-134241', 'F81732', 'L000149', 'Q425838', 'SR-01000945044', 'SR-01000945044-1', 'Z1497043450', '1-(tert-Butylamino)-3-(2-chloro-5-methylphenoxy)-2-propanol #', '1-[(2-chloro-5-methylphenyl)oxy]-3-[(1,1-dimethylethyl)amino]propan-2-ol', 'BUPRANOLOL', 'Bupranolol', '14556-46-8']	271.133907	2.2591	positive	mcedrug	pluskal_fda_drugs_5005_I19_id
GIUYCYHIANZCFB-FJFJXFQQSA-N	GIUYCYHIANZCFB	Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc(F)n1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2nc(F)n1	fludarabine phosphate	"['fludarabine phosphate', '75607-67-9', 'fludara', ""Fludarabine 5'-monophosphate"", 'Oforta', 'Fludarabine monophosphate', '2-Fluoro-ARA AMP', '2-F-ara-AMP', 'Fludarabine (phosphate)', 'FAMP', 'NSC-312887', 'F-ara-AMP', 'CHEBI:63599', 'UNII-1X9VK9O1SC', ""2-Fluoroadenine arabinoside 5'-monophosphate"", '((2R,3S,4S,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', '1X9VK9O1SC', '2-Fluoro-9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine', '2F-ara-AMP', ""9-beta-Arabinofuranosyl-2-fluoroadenine-5'-phosphate"", ""9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-monophosphate"", 'NSC-328002', ""9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-(dihydrogen phosphate)"", '{[(2R,3S,4S,5R)-5-(6-AMINO-2-FLUORO-9H-PURIN-9-YL)-3,4-DIHYDROXYOXOLAN-2-YL]METHOXY}PHOSPHONIC ACID', 'DTXSID2023060', '75607-67-9 (phosphate)', 'MFCD00866418', 'Fludarabine Phosphate (Fludara)', 'Fludarabine phosphate [USAN:USP:BAN]', 'NSC 312887', 'NSC 328002', 'FLUDARABINE PHOSPHATE (MART.)', 'FLUDARABINE PHOSPHATE [MART.]', 'FLUDARABINE PHOSPHATE (USP-RS)', 'FLUDARABINE PHOSPHATE [USP-RS]', 'FaraAMP', 'fluoro-ara-AMP', 'Fludarabine phosphate (USAN:USP:BAN)', 'SMR002544683', 'FLUDARABINE PHOSPHATE (EP MONOGRAPH)', 'FLUDARABINE PHOSPHATE [EP MONOGRAPH]', 'FLUDARABINE PHOSPHATE (USP MONOGRAPH)', 'FLUDARABINE PHOSPHATE [USP MONOGRAPH]', 'SR-05000001945', 'Beneflur', 'NSC312887', 'fludara Phosphate', '9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-.beta.-D-arabinofuranosyl)-', '[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate', 'Fludara (TN)', 'fludarabine-phosphate', '2-Fluoro-ara-AMP', 'Fludarabine phosphate;', 'Fludarabine phosphate?', 'SCHEMBL3511', 'NSC 312887 Phosphate', 'MLS003915617', 'MLS004774150', '9-bata-D-Arabinofuranosyl-2-fluoroadenine phosphate', 'Fludarabine Phosphate(Fludara)', 'DTXCID103060', '9 beta-D-arabinofuranosyl-2-fluoroadenine monophosphate', ""9-.beta.-D-Arabinofuranosyl-2-fluoroadenine 5'-(dihydrogen phosphate)"", 'CHEMBL1096882', 'Fludarabine phosphate (JAN/USP)', 'SHT-586', 'Fludarabine for system suitability', 'GIUYCYHIANZCFB-FJFJXFQQSA-N', 'HMS2094O11', 'Pharmakon1600-01505705', 'FLUDARABINE PHOSPHATE [JAN]', 'EX-A2028', 'HY-B0028', 'FLUDARABINE PHOSPHATE [USAN]', 'BDBM50248004', 'FLUDARABINE PHOSPHATE [VANDF]', 'HG1010', 'NSC759194', 's1229', '9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-beta-D-arabinofuranosyl)-', 'AKOS024464516', 'FLUDARABINE PHOSPHATE [WHO-DD]', 'BCP9000694', 'CCG-213521', 'CS-0861', 'F-ara-A (NSC 312887) Phosphate', 'NSC-759194', 'SRI-5907-04', 'SRI-5907_05', 'SRI-5907_07', 'AS-14202', 'BCP0726000268', ""FLUDARABINE 5'-MONOPHOSPHATE [MI]"", 'FLUDARABINE PHOSPHATE [ORANGE BOOK]', 'SBI-0206893.P001', 'SW218146-2', 'D01907', 'EN300-269343', 'A838460', 'Q185916', 'SR-05000001945-1', 'SR-05000001945-4', 'Z2235802254', ""9-beta-D-Arabinofuranosyl-2-fluoroadenine-5'-monophosphate"", '9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-b-D-arabinofuranosyl)-', 'Fludarabine phosphate; 2-Fluoro-9-(5-O-phosphono-?-D-arabinofuranosyl)-9H-purin-6-amine', '[rac-(2R,3S,4S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', 'fludarabine phosphate', 'Fludarabine (phosphate)', '75607-67-9']"	365.053663	-2.532930000000001	both	mcedrug	pluskal_fda_drugs_5005_I19_id
LTINZAODLRIQIX-FBXRGJNPSA-N	LTINZAODLRIQIX	COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1	COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1	cefpodoxime proxetil	['cefpodoxime proxetil', 'Vantin', 'Banan', '87239-81-4', 'Cefodox', 'Doxef', 'Orelox', 'CS-807', 'Simplicef', 'Otreon', 'Podomexef', 'U-76252', 'Xtum-O', 'CHEBI:3505', 'UNII-2TB00A1Z7N', '2TB00A1Z7N', 'DTXSID1022766', 'CPDX-PR', 'Simplicef [Veterinary]', 'NSC-759161', 'DTXCID802766', 'CEFPODOXIME (AS PROXETIL)', 'cefpodoxime 1-(isopropyloxycarbonyloxy)ethyl ester', 'Cefpodoxime proxetil [USAN:USP:JAN]', 'NSC 759161', '(RS)-1-((Isopropoxycarbonyl)oxy)ethyl (+)-(6R,7R)-7-(2-(2-amino-4-thiazolyl)-2-((Z)-methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'Simplicef (Veterinary)', 'Cefoprox', 'Cepodem', 'Cephpodoxime Proxetil', '947692-13-9', 'CEFPODOXIME 1-(ISOPROPOXYCARBONYLOXY)ETHYL ESTER', 'Antibiotic CS 807', 'CEFPODOXIME PROXETIL (MART.)', 'CEFPODOXIME PROXETIL [MART.]', 'CEFPODOXIME PROXETIL (USP-RS)', 'CEFPODOXIME PROXETIL [USP-RS]', 'Cefpodoxime proxetil (USAN:USP:JAN)', '1-{[(propan-2-yloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '1-{[(propan-2-yloxy)carbonyl]oxy}ethyl 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylate', 'CEFPODOXIME PROXETIL (EP MONOGRAPH)', 'CEFPODOXIME PROXETIL (USP IMPURITY)', 'CEFPODOXIME PROXETIL [EP MONOGRAPH]', 'CEFPODOXIME PROXETIL [USP IMPURITY]', 'CAS-87239-81-4', 'CEFPODOXIME PROXETIL (USP MONOGRAPH)', 'CEFPODOXIME PROXETIL [USP MONOGRAPH]', 'CS 807', 'Cefpoderm', 'Orelox Paed', 'NCGC00164598-01', 'NCGC00183131-01', 'MFCD00865088', 'Vantin (TN)', 'SCHEMBL27071', 'MLS001401428', 'Cefpodoxime Proxetil Impurity D', 'CHEMBL1201016', 'Cefpodoxime proxetil (JP17/USP)', 'CEFPODOXIME PROXETIL [JAN]', 'HMS3715J22', 'CEFPODOXIME PROXETIL [USAN]', '1-((Isopropoxycarbonyl)oxy)ethyl (6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CEFPODOXIME PROXETIL, VANTIN', 'HY-N7101', 'CEFPODOXIME PROXETIL [VANDF]', 'Tox21_113377', 'Tox21_113428', 'BDBM50248233', 's5350', 'CEFPODOXIME PROXETIL [WHO-DD]', 'AKOS015994692', 'CCG-221250', 'KS-1149', 'CEFPODOXIME PROXETIL [GREEN BOOK]', '(+-)-1-Hydroxyethyl (+)-(6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, 7(sup 2)-(Z)-(O-methyloxime), isopropyl carbonate (ester)', 'CEFPODOXIME PROXETIL [ORANGE BOOK]', 'RU-51807', 'SMR000469193', 'Cefpodoxime proxetil for peak identification', 'CS-0027614', 'C08115', 'D00920', 'AB01209734-01', 'A842048', 'Cefpodoxime proxetil for impurity H identification', 'CEFPODOXIME 1-(ISOPROPOXYCARBONYLOXY)ETHYL ESTER [MI]', '(+/-)-1-HYDROXYETHYL (+)-(6R,7R)-7-(2-(2-AMINO-4-THIAZOLYL)GLYOXYLAMIDO)-3-(METHOXYMETHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE, 7 (SUP 2)-(Z)-(O-METHYLOXIME), ISOPROPYL CARBONATE (ESTER)', '(6R,7R)-1-((Isopropoxycarbonyl)oxy)ethyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '(6R,7R)-7-(((2Z)-2-(2-AMINO-4-THIAZOLYL)-2-(METHOXYIMINO)ACETYL)AMINO)-3-(METHOXYMETHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID 1-(((1-METHYLETHOXY)CARBONYL)OXY)ETHYL ESTER', '(RS)1(isopropoxycarbonyloxy)ethyl (+)-(6R,7R)-7-[2-(2-amino-4-thiazolyl)-2-{(Z)methoxyimino}acetamido]-3methoxymethyl-8-oxo-5-thia-1-azabicyclo [4.2.0]oct-2-ene-2-carboxylate', '1-({[(1-methylethyl)oxy]carbonyl}oxy)ethyl (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-3-[(methyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-(METHOXYMETHYL)-8-OXO-, 1-(((1-METHYLETHOXY)CARBONYL)OXY)ETHYL ESTER, (6R-(6.ALPHA.,7.BETA.(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(methoxymethyl)-8-oxo-, 1-(((1-methylethoxy)carbonyl)oxy)ethyl ester, (6R-(6alpha,7beta(Z)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-, 1-[[(1-methylethoxy)carbonyl]oxy]ethyl ester, (6R,7R)-', 'cefpodoxime proxetil', 'Cefpodoxime Proxetil', '87239-81-4']	557.125019	0.3916800000000021	both	mcedrug	pluskal_fda_drugs_5005_I19_id
LVXJQMNHJWSHET-AATRIKPKSA-N	LVXJQMNHJWSHET	COc1c(NC(=O)C=CCN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	COc1c(NC(=O)/C=C/CN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	Dacomitinib	['Dacomitinib', '1110813-31-4', 'PF-00299804', 'PF299804', 'Dacomitinib (PF299804, PF299)', '(E)-N-(4-((3-chloro-4-fluorophenyl)aMino)-7-Methoxyquinazolin-6-yl)-4-(piperidin-1-yl)but-2-enaMide', 'Dacomitinib anhydrous', '(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide', 'Dacomitinib (PF299804)', '2XJX250C20', 'PF 00299804-03', 'Dacomitinib (INN)', '(2e)-N-{4-[(3-Chloro-4-Fluorophenyl)amino]-7-Methoxyquinazolin-6-Yl}-4-(Piperidin-1-Yl)but-2-Enamide', 'DACOMITINIB [INN]', 'pf00299804', 'PF-299804 (Dacomitinib PF-00299804)', '(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide', 'Dacomitinib [USAN:INN]', 'dacomitinibum', 'UNII-2XJX250C20', 'PF299', '(E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide', 'DACOMITINIB [WHO-DD]', 'MLS006011275', 'GTPL7422', 'CHEMBL2110732', 'CHEBI:91466', 'DTXSID50149493', 'EX-A030', 'CHEBI:132268', 'BDBM112499', 'Dacomitinib (PF-00299804)', 'AMY21292', 'BCP02530', 'MFCD19443734', 'NSC765888', 'NSC800084', 's2727', 'AKOS025401818', 'CCG-264987', 'CS-0500', 'DB11963', 'NSC-765888', 'NSC-800084', 'US8623883, No. 2', 'NCGC00263185-09', 'NCGC00263185-10', 'AC-25915', 'AS-57686', 'HY-13272', 'SMR004703025', 'D5450', 'NS00072953', 'SW219155-1', 'D09883', 'Dacomitinib (PF299804, PF-00299804)', 'EN300-7406881', 'J-500784', 'Q17130597', '(2E)-N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-METHOXYQUINAZOLIN-6-YL)-4-PIPERIDIN-1-YLBUT-2-ENAMIDE', '(2E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide', '(E)-N-(4-(3-Chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-yl)-4-(piperidin-1-yl)but-2-enamide', '(E)-N-[4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide', '2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-methoxy-6-quinazolinyl)-4-(1-piperidinyl)-, (2E)-', 'Dacomitinib', 'Dacomitinib', '1110813-31-4']	469.168081	3.122440000000001	both	mcedrug	pluskal_fda_drugs_5005_I19_id
GHOKWGTUZJEAQD-ZETCQYMHSA-N	GHOKWGTUZJEAQD	CC(C)(CO)C(O)C(=O)NCCC(=O)O	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O	pantothenic acid	['pantothenic acid', 'D-pantothenic acid', '79-83-4', 'vitamin B5', 'pantothenate', 'Chick antidermatitis factor', '(R)-pantothenate', '(+)-Pantothenic acid', '(R)-pantothenic acid', '(D)-(+)-Pantothenic acid', 'PANTOTHENOIC ACID', 'HSDB 1020', 'Kyselina pantothenova', 'Kyselina pantothenova [Czech]', 'Pantothenic acid (d)', 'BRN 1727064', 'Pantothenic Acid [BAN]', 'D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-', 'EINECS 201-229-0', 'Vitamin B-5', 'B 5, Vitamin', 'UNII-19F5HK2737', 'CHEBI:46905', 'Pantothenic acid, D-', '3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid', 'N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine', '(D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine', '19F5HK2737', 'DTXSID9023417', 'N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE', '4-04-00-02569 (Beilstein Handbook Reference)', 'Pantothenic acid (BAN)', '(+)-Pantothenate', 'PANTOTHENIC ACID (MART.)', 'PANTOTHENIC ACID [MART.]', '(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine', '3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid', 'N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-beta-alanine', 'd-pantothenate', 'PAU', 'B5, Vitamin', 'Vitamin B 5', 'pantothenic-acid', 'MFCD00020513', 'Pantotenico acido', 'N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-beta-ALANINE', 'delta-Pantothenate', 'Pantothen Pharmaselect', 'delta-Pantothenic acid', '(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'D-(+)-pantothenic acid', '(D)-(+)-Pantothenate', 'N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine', 'bmse000287', '3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'SCHEMBL5436', 'CHEMBL1594', 'Pantothen Pharmaselect (TN)', 'VITAMIN B5 [VANDF]', 'PANTOTHENIC ACID [MI]', '(+)-(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid', 'Pantothenic acid, D- (8CI)', 'DTXCID203417', 'GTPL4668', 'Pantothenic acid (pantothenate)', 'PANTOTHENIC ACID [HSDB]', 'PANTOTHENIC ACID [INCI]', 'PANTOTHENIC ACID [VANDF]', '()-pantothenate;()-vitamin B5', 'VITAMIN B5 [GREEN BOOK]', 'GHOKWGTUZJEAQD-ZETCQYMHSA-N', 'PANTOTHENIC ACID [WHO-DD]', 'HMS2090P08', 'HMS3656K08', 'HY-B0430', '.beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-', 'AKOS016010488', 'PANTOTHENIC ACID [ORANGE BOOK]', 'DB01783', 'NCGC00346610-01', 'AS-75446', 'SBI-0206933.P001', 'NS00069969', 'SW220291-1', 'C00864', 'D07413', 'E83797', 'EN300-113766', 'Pantothenic Acid (Technical Grade, Contains Lactone)', 'Q63390527', 'D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine', '450B5472-A689-4BCA-9BC1-58691B72D00F', 'N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-ss-alanine', '3-((R)-2,4-Dihydroxy-3,3-dimethyl-butyrylamino)-propionic acid', '3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-,(R)-', 'beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-', '3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid', 'b-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)', 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- (9CI)', 'N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-.BETA.-ALANINE', 'D-Pantothenic acid (hemicalcium salt)', '137-08-6', 'pantothenic acid', 'D-Pantothenic acid (hemicalcium salt)', '137-08-6']	219.110673	-1.0432999999999997	both	mcedrug	pluskal_fda_drugs_5005_I19_id
NBMKJKDGKREAPL-DVTGEIKXSA-N	NBMKJKDGKREAPL	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	beclomethasone	['beclomethasone', 'Beclometasone', '4419-39-0', 'Beclometasona', 'Beclometasonum', 'Beclometasonum [INN-Latin]', 'Beclometasona [INN-Spanish]', 'Beclometasone [INN]', 'Beclometason', 'UNII-KGZ1SLC28Z', '9-Chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', 'KGZ1SLC28Z', 'BMJ 5800', 'EINECS 224-585-9', 'CHEBI:3001', 'MLS000028668', 'DTXSID5040750', '9alpha-Chloro-16beta-methylprednisolone', 'SMR000058899', 'BECLOMETASONE PROPIONATE', 'MLS001076089', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'DTXCID3020750', 'Beclometasone (INN)', 'NCGC00164402-01', 'Beclometasonum (INN-Latin)', '(11beta,16beta)-9-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '9alpha-Chloro-11beta,17alpha,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11beta,16beta)-', 'Beclometasona (INN-Spanish)', '9-Chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione (Beclometasone)', '(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'CAS-4419-39-0', 'Beclometasone [INN:BAN]', 'pulvinal', 'Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11.beta.,16.beta.)-', 'Beclometason (TN)', 'Opera_ID_1081', 'BECLOMETHASONE [MI]', 'SCHEMBL3183', 'Beclometasone-17-Propionate', 'Beclometasone-21-Propionate', 'CHEMBL1586', 'cid_20469', 'BECLOMETHASONE [VANDF]', 'BIDD:GT0556', 'BECLOMETASONE [WHO-DD]', 'GTPL7059', 'BCBcMAP01_000159', 'BDBM53488', 'A07EA07', 'AMY7469', 'D07AC15', 'R01AD01', 'R03BA01', '9alpha-Chloro-16beta-methyl-1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione', 'NBMKJKDGKREAPL-DVTGEIKXSA-N', 'HMS2233A18', 'EX-A4423', 'HY-B1540', 'Tox21_112116', 'MFCD00135614', 'AKOS037645177', 'Tox21_112116_1', 'CS-5872', 'SMP1_000039', 'NCGC00179392-03', 'AS-58067', 'NS00005005', 'C06842', 'D07495', 'F85436', 'A905224', 'SR-01000000273', 'SR-01000000273-4', '9-CHLORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE', 'Pregna-1,4-diene-3,20-dione,9-chloro-11,17,21-trihydroxy-16-methyl-, (11b,16b)-', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-glycoloyl-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'GXR', 'beclomethasone', 'Beclometasone', '4419-39-0']	408.170352	2.1650000000000005	both	mcedrug	pluskal_fda_drugs_5005_I19_id
SJDACOMXKWHBOW-UHFFFAOYSA-N	SJDACOMXKWHBOW	O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1	O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1	Oxyphenisatin	"['Oxyphenisatin', 'Oxyphenisatine', '125-13-3', '3,3-Bis(p-hydroxyphenyl)oxindole', 'Veripaque', 'Phenolisatin', 'Propellax', 'Recolon', 'Diphenolisatin', 'Isatinbisphenol', 'Hoscolax', 'Neodrast', 'Normalax', 'Critex', 'Isolax', 'Lavema', 'Dihydroxyphenoloxindol', ""4,4'-Dihydroxydiphenylisatin"", '3,3-Bis(4-hydroxyphenyl)oxindole', '3,3-Bis(p-hydroxyphenyl)-2-indolinone', '3,3-bis(4-hydroxyphenyl)indolin-2-one', '2H-Indol-2-one, 1,3-dihydro-3,3-bis(4-hydroxyphenyl)-', 'NSC 59814', '1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-2H-indol-2-one', 'Oxindole, 3,3-bis(p-hydroxyphenyl)-', '3,3-Bis(4-hydroxyphenyl)-oxindole', 'NSC-59814', '3BT0VQG2GQ', 'Oxiphenisatinum', 'DTXSID5044528', '2-INDOLINONE, 3,3-BIS(p-HYDROXYPHENYL)-', 'Oxyphenisatine (INN)', 'OXYPHENISATINE [INN]', 'Oxifenisatina [INN-Spanish]', 'Oxyphenisatinum [INN-Latin]', 'DTXCID3024528', 'Oxyphenisatinum', 'Oxifenisatina', 'Nourilax', 'Oxyphenisatine [INN:BAN]', 'CAS-125-13-3', 'EINECS 204-728-1', 'UNII-3BT0VQG2GQ', 'BRN 0286070', '3,3-bis(4-hydroxyphenyl)-1H-indol-2-one', 'Isaphen (TN)', '3,3-bis-(4-Hydroxyphenyl)-2(3H)-indolone', 'NCIOpen2_007896', '5-21-13-00398 (Beilstein Handbook Reference)', 'SCHEMBL239513', 'OXYPHENISATINE [MART.]', 'CHEMBL245807', 'SCHEMBL8777299', 'OXYPHENISATINE [WHO-DD]', 'CHEBI:135358', 'HY-B2102', 'NSC59814', 'Tox21_113927', 'Tox21_301931', 'MFCD00022794', 'ZB1280', '3,3-bis-(4-hydroxyphenyl)-oxindole', '2-Indolinone,3-bis(p-hydroxyphenyl)-', 'AKOS003628613', 'CS-6312', 'DB04823', 'NCGC00255866-01', 'NCGC00262932-01', 'AS-76819', 'FT-0614032', 'NS00005188', 'D08326', 'F85523', 'SR-01000196726', 'Q7116108', 'SR-01000196726-1', '2H-Indol-2-one,3-dihydro-3,3-bis(4-hydroxyphenyl)-', '3,3-Bis(4-hydroxyphenyl)-1,3-dihydro-2H-indol-2-one #', 'Oxyphenisatin', 'Oxyphenisatine', '125-13-3']"	317.105193	1.91474	positive	mcedrug	pluskal_fda_drugs_5005_I19_id
VFEDRRNHLBGPNN-UHFFFAOYSA-N	VFEDRRNHLBGPNN	Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1	Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1	NIMUSTINE	"['NIMUSTINE', '42471-28-3', 'Nimustin', 'Nimustine [INN]', 'Nimustina', 'Nimustinum', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea', 'NSC-758675', 'DTXSID0045179', 'CHEBI:75270', 'Nimustine (INN)', '1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea', '3-(4-Amino-2-methyl-5-pyrimidinyl)methyl-1-(2-chloroethyl)-1-nitrosourea', '0S726V972K', 'NCGC00015755-03', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-1-(2-chloroethyl)-1-nitrosourea', 'Nimustina [INN-Spanish]', 'DTXCID8025179', 'Nimustinum [INN-Latin]', 'CAS-42471-28-3', 'CCRIS 2751', 'SR-01000076036', 'EINECS 255-838-1', 'BRN 0685903', 'UNII-0S726V972K', '3-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-1-(2-CHLOROETHYL)-1-NITROSOUREA', ""Urea, N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitroso-"", 'Spectrum_000389', 'SpecPlus_000878', 'NIMUSTINE [MI]', 'Spectrum2_000877', 'Spectrum3_001632', 'Spectrum4_000599', 'Spectrum5_001510', 'Lopac-N-8659', 'NIMUSTINE [WHO-DD]', 'SCHEMBL8414', 'Lopac0_000820', 'BSPBio_003323', 'KBioGR_001098', 'KBioSS_000869', '5-25-12-00136 (Beilstein Handbook Reference)', 'DivK1c_006974', 'SPECTRUM1504151', 'SPBio_000953', 'CHEMBL136737', 'KBio1_001918', 'KBio2_000869', 'KBio2_003437', 'KBio2_006005', 'KBio3_002543', 'VFEDRRNHLBGPNN-UHFFFAOYSA-N', 'HMS1922D21', 'HMS3262D21', 'Pharmakon1600-01504151', 'Tox21_110214', 'Tox21_500820', 'CCG-40318', 'NSC758675', 'AKOS005575851', 'Tox21_110214_1', 'AB07535', 'DB13069', 'LP00820', 'NSC 758675', 'SDCCGSBI-0050797.P004', 'NCGC00015755-01', 'NCGC00015755-02', 'NCGC00015755-04', 'NCGC00015755-05', 'NCGC00015755-06', 'NCGC00015755-07', 'NCGC00015755-08', 'NCGC00015755-10', 'NCGC00015755-13', 'NCGC00094151-01', 'NCGC00094151-02', 'NCGC00094151-03', 'NCGC00094151-04', 'NCGC00094151-05', 'NCGC00094151-06', 'NCGC00261505-01', 'AC-10562', 'HY-13703', 'SBI-0050797.P003', 'CS-0007732', 'EU-0100820', 'NS00006573', 'D08276', 'N 8659', 'AB00053171_06', 'Q907623', 'SR-01000076036-1', 'SR-01000076036-5', 'W-106271', 'Nimustine (hydrochloride)', '55661-38-6', 'NIMUSTINE', 'Nimustine (hydrochloride)', '55661-38-6']"	272.078851	0.3089899999999997	both	mcedrug	pluskal_fda_drugs_5005_I20_id
BHQCQFFYRZLCQQ-OELDTZBJSA-N	BHQCQFFYRZLCQQ	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	cholic acid	['cholic acid', '81-25-4', 'Cholalic acid', 'cholate', 'Colalin', 'Cholalin', 'Cholsaeure', 'Cholbam', 'cholicacid', 'kolbam', 'NSC-6135', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid', 'Cholic acid, 5beta-', '3,7,12-Trihydroxycholanic acid', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid', 'Cholic acid [USAN]', 'HSDB 982', '(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'SODIUM CHOLATE', 'UNII-G1JO7801AE', 'MFCD00003672', 'CCRIS 1626', 'G1JO7801AE', 'CHEBI:16359', 'EINECS 201-337-8', '(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)-', 'BRN 2822009', 'TERPENES AND TERPENOIDS', 'CHEMBL205596', 'DTXSID6040660', 'NSC6135', 'EC 201-337-8', '3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate', '4-10-00-02072 (Beilstein Handbook Reference)', '17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol', '129874-08-4', 'CHD', 'Cholic acid (USAN)', 'orphacol', '3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholan-24-oic acid', '5beta-Cholan-24-oic acid, 3alpha,7alpha,12alpha-trihydroxy-', 'C24H40O5', '3,7,12-Trihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,12alpha)-', '3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha)', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-', 'Cholic acid (sodium)', '4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'CHOLIC ACID (USP-RS)', 'CHOLIC ACID [USP-RS]', 'CHOLIC ACID (EP IMPURITY)', 'CHOLIC ACID [EP IMPURITY]', '(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid', '(3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)-', '(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', 'SMR000112165', 'Colalin (VAN)', 'Cholsaeure [German]', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', '361-09-1', 'URSODEOXYCHOLIC ACID IMPURITY B (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY B [EP IMPURITY]', 'Cholalate', 'OrphacolReg', 'cholic-acid', 'Orphacol&Reg;', '5b-Cholate', '5b-Cholic acid', 'CholsA currencyure', 'Cholbam (TN)', 'Cholic acid (8CI)', '5.beta.-Cholic acid', 'Spectrum5_002005', 'CHOLIC ACID [MI]', '3alpha,7alpha,12alpha-Trihydroxycholanic acid', 'bmse000650', 'CHOLIC ACID [FCC]', 'CHOLIC ACID [JAN]', 'CHOLIC ACID [HSDB]', 'BIDD:PXR0196', 'SCHEMBL27461', 'GTPL609', '3.alpha.,7.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid', 'MLS001066422', 'MLS002207051', 'CHOLIC ACID [WHO-DD]', '3a,7a,12a-Trihydroxycholanate', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid', 'CHOLIC ACID [EMA EPAR]', 'DTXCID4020660', 'BDBM21680', '3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure [German]', 'CHOLIC ACID [ORANGE BOOK]', 'HMS2268L18', '3a,7a,12a-Trihydroxy-b-cholanate', '3a,7a,12a-Trihydroxycholanic acid', 'HY-N0324', '3a,7a,12a-Trihydroxy-5b-cholanate', '5b-Cholanic acid-3a,7a,12a-triol', 'LMST04010001', 's3742', '3a,7a,12a-Trihydroxy-5b-cholanoate', '3a,7a,12a-Trihydroxy-beta-cholanate', '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid (Cholic Acid)', 'AKOS005622502', '3a,7a,12a-Trihydroxy-b-cholanic acid', 'CCG-268746', 'CS-6608', 'DB02659', '3a,7a,12a-Trihydroxy-5A-cholanic acid', '3a,7a,12a-Trihydroxy-5b-cholanic acid', 'NCGC00142384-03', '3a,7a,12a-Trihydroxy-5b-cholanoic acid', '3a,7a,12a-Trihydroxy-beta-cholanic acid', '4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid', 'AS-69849', 'BP-30084', '3a,7a,12a-Trihydroxy-5b-cholan-24-oate', 'Cholic acid, Vetec(TM) reagent grade, 98%', 'NS00010900', 'Cholic acid, from ox or sheep bile, >=98%', '3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid', 'C-5900', 'C00695', 'D10699', 'EN300-6766788', 'A830252', 'Q287415', 'SR-01000765698', '3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid', 'SR-01000765698-4', '3.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid', '3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxycholansaeure', '3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanic acid', '3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanoic acid', 'Z1954806455', '3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate', 'Cholic acid, British Pharmacopoeia (BP) Reference Standard', 'Cholic acid, European Pharmacopoeia (EP) Reference Standard', '17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol', '5.beta.-Cholan-24-oic acid,7.alpha.,12.alpha.-trihydroxy-', '5beta-Cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7CI)', '5beta-Cholanic acid-3alpha,7alpha,12alpha-triol 5beta-Cholic acid', 'Cholic acid, 500 mug/mL in methanol, certified reference material', 'Cholic acid, United States Pharmacopeia (USP) Reference Standard', '17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol', '3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxy-5-.beta.-cholan-24-oic acid', '5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy-', '(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid sodium salt', '(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid', '17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.alpha.,12.alpha.-triol', '3,7,12-Trihydroxy-cholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', 'Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9CI)', 'Cholan-24-oic acid,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-', '(4R)-4-((3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', '(R)-4-((3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '10321-98-9', 'CHOLAN-24-OIC ACID, 3,7,12-TRIHYDROXY-, (3-.ALPHA.,5-.BETA.,7-.ALPHA.,12-.ALPHA.)-', 'cholic acid', 'Cholic acid', '81-25-4']	408.287574	3.4487000000000023	both	mcedrug	pluskal_fda_drugs_5005_I20_id
OELFLUMRDSZNSF-OFLPRAFFSA-N	OELFLUMRDSZNSF	CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1	CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1	nateglinide	['nateglinide', '105816-04-4', 'Starlix', 'senaglinide', 'Starsis', 'Fastic', 'AY-4166', 'Nateglinide [INN]', 'Trazec', '105816-06-6', 'A-4166', 'SDZ-DJN-608', 'D-Nateglinide', 'DJN 608', 'DJN-608', 'AY4166', 'MFCD00875706', 'SDZ DJN 608', 'SDZ-DJN 608', 'AY 4166', 'N-[(trans-4-Isopropylcyclohexyl)carbonyl]-D-phenylalanine', 'A 4166', 'XTM4DQP5S5', 'CHEMBL783', '(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid', '41X3PWK4O2', '105746-37-0', 'A4166', 'DTXSID9040687', 'CHEBI:31897', 'n-[[trans-4-(1-methylethyl)cyclohexyl]carbonyl]-d-phenylalanine', 'N-[[cis-4-(1-Methylethyl)cyclohexyl]carbonyl]-D-phenylalanine(Nateglinide Impurity)', 'NSC-758695', '(-)-N-(trans-4-Isopropylcyclohexanecarbonyl)-D-phenylalanine', 'D-phenylalanine, N-((trans-4-(1-methylethyl)cyclohexyl)carbonyl)-', 'D-Phenylalanine, N-[[4-(1-methylethyl)cyclohexyl]carbonyl]-, cis-', 'D-Phenylalanine, N-[[trans-4-(1-methylethyl)cyclohexyl]carbonyl]-', '(2R)-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoic acid', '(r)-2-((1r,4r)-4-isopropylcyclohexanecarboxamido)-3-phenylpropanoic acid', 'DTXCID7020687', 'N-((cis-4-Isopropylcyclohexyl)carbonyl)-D-phenylalanine', 'D-Phenylalanine, N-((cis-4-(1-methylethyl)cyclohexyl)carbonyl)-', 'N-((cis-4-(1-Methylethyl)cyclohexyl)carbonyl)-D-phenylalanine', 'trans-N-((4-(1-Methylethyl)cyclohexyl)carbonyl)-D-phenylalanine', 'D-Phenylalanine, N-((4-(1-methylethyl)cyclohexyl)carbonyl)-, cis-', '(2R)-2-[[oxo-(4-propan-2-ylcyclohexyl)methyl]amino]-3-phenylpropanoic acid', '(R)-2-rel-((1r,4R)-4-Isopropylcyclohexanecarboxamido)-3-phenylpropanoic acid', 'SMR000466372', 'CAS-105816-04-4', 'nateglinida', 'nateglinidum', 'UNII-41X3PWK4O2', 'trans-N-{[4-(1-methylethyl)cyclohexyl]carbonyl}-D-phenylalanine', 'NCGC00095121-01', 'Nateglinide [USAN:USP:INN:BAN]', 'Starsis (TN)', 'Nateglinide, Starlix', 'YM-026', 'Nateglinide (Starlix)', 'Nateglinide impurity C', 'Nateglinide cis Impurity', 'N-{[trans-4-(propan-2-yl)cyclohexyl]carbonyl}-D-phenylalanine', 'NATEGLINIDE [MI]', 'UNII-XTM4DQP5S5', 'NATEGLINIDE [JAN]', 'NATEGLINIDE [USAN]', 'NATEGLINIDE [VANDF]', 'NATEGLINIDE [MART.]', 'SCHEMBL22088', 'NATEGLINIDE [USP-RS]', 'NATEGLINIDE [WHO-DD]', 'Nateglinide impurity C [EP]', 'MLS000759500', 'MLS001424043', 'MLS003915639', 'MLS006011429', 'BIDD:GT0257', 'Nateglinide cis-isomer [USP]', 'SCHEMBL303827', 'NATEGLINIDE [EMA EPAR]', 'GTPL6833', 'SCHEMBL7880361', 'SCHEMBL9232138', 'Nateglinide (JP17/USP/INN)', 'CHEMBL2114389', 'N-(Trans-4-Isopropylcyclohexylcarbonyl)-D-Phenyl Alanine', 'SCHEMBL13753829', 'CHEBI:94617', 'NATEGLINIDE [ORANGE BOOK]', 'OELFLUMRDSZNSF-BRWVUGGUSA-N', 'HMS2051G20', 'HMS2089A10', 'HMS2235O08', 'HMS3675G17', 'HMS3715F12', 'n-(trans-4-Isopropylcylolohexylcarboxyl)-d-phenylpropylicacid', 'NATEGLINIDE [EP MONOGRAPH]', 'NATEGLINIDE [USP MONOGRAPH]', 'BCP28400', 'carboxamido)-3-phenylpropanoic acid', 'HY-B0422', 'Tox21_111432', 'BDBM50344967', 's2489', 'AKOS005577723', 'AKOS015841612', 'AKOS015960899', 'Nateglinide, >=98% (HPLC), solid', 'Tox21_111432_1', 'AC-1690', 'CCG-100898', 'DB00731', 'KS-5143', 'NC00148', 'NSC 758695', 'NCGC00178741-03', 'NCGC00271534-02', 'NCGC00271534-03', '(R)-2-((1r,4R)-4-isopropylcyclohexane', 'N0912', 'NATEGLINIDE CIS-ISOMER [USP IMPURITY]', 'NATEGLINIDE IMPURITY C [EP IMPURITY]', 'NS00000602', 'NS00073312', 'SW197528-2', 'D01111', 'EN300-303645', 'AB00639979-06', 'AB00639979-08', 'AB00639979-09', 'AB00639979-11', 'AB00639979_12', 'A801324', 'EN300-27126236', 'A1-02996', 'Q-201449', 'Q2254797', 'Q27166439', 'n-(trans-4-isopropylcyclohexylcarbonyl)-d-phenylalanine', 'Z1514053266', '(trans-4-isopropylcyclohexane-1-carbonyl)-D-phenylalanine', 'N-[[4-(1-methylethyl)cyclohexyl]carbonyl]-D-phenylalanine', 'Nateglinide, European Pharmacopoeia (EP) Reference Standard', '((1r,4R)-4-isopropylcyclohexane-1-carbonyl)-D-phenylalanine', '2-[(4-Isopropyl-cyclohexanecarbonyl)-amino]-3-phenyl-propionic acid', 'Nateglinide, United States Pharmacopeia (USP) Reference Standard', '(2R)-2-[(4-isopropylcyclohexanecarbonyl)amino]-3-phenyl-propanoic acid', '(2R)-3-phenyl-2-{[4-(propan-2-yl)cyclohexyl]formamido}propanoic acid', '{N}-[({TRANS}-4-ISOPROPYLCYCLOHEXYL)CARBONYL]-D-PHENYLALANINE', 'D-Phenylalanine, N-((4-(1-methylethyl)cyclohexyl)carbonyl)-, trans-', '(2R)-2-[(4-isopropylcyclohexanecarbonyl)amino]-3-phenyl-propanoic acid;Nateglinide', '(R)-2-rel-((1r,4R)-4-Isopropylcyclohexanecarboxamido)-3-phenylpropanoicacid', 'nateglinide', 'Nateglinide', '105816-04-4']	317.199094	3.206190000000001	both	mcedrug	pluskal_fda_drugs_5005_I20_id
AQCHWTWZEMGIFD-UHFFFAOYSA-N	AQCHWTWZEMGIFD	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C	metolazone	['metolazone', '17560-51-9', 'Zaroxolyn', 'Mykrox', 'Diulo', 'Oldren', 'Metenix', 'Metalozone', 'Microx', 'Metolazona', 'Metolazonum', 'metozalone', 'Xuret', '7-Chloro-2-methyl-4-oxo-3-(o-tolyl)-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'Metolazonum [INN-Latin]', 'Metolazona [INN-Spanish]', 'SR 720-22', 'SR-720-22', 'Metazoline', 'Normelan', '6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-', '7-Chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-6-quinazolinesulfonamide', 'Metolazone (Zaroxolyn)', '7-Chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-6-quinazolinesulfonamide', 'HSDB 3367', '2-Methyl-3-o-tolyl-6-sulfamyl-7-chloro-1,2,3,4-tetrahydro-4-quinazolinone', 'UNII-TZ7V40X7VX', 'EINECS 241-539-3', 'TZ7V40X7VX', 'NSC-759581', '7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide', 'BRN 0965506', 'DTXSID6045167', 'Metolazone, (+)-', 'Metolazone, (-)-', 'CHEBI:64354', '7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'NM7V2Y3G0U', '6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-', 'DTXCID4025167', '5-25-09-00212 (Beilstein Handbook Reference)', '6-Quinazolinesulfonamide, 1,2,3,4-tetrahydro-7-chloro-2-methyl-4-oxo-3-o-tolyl-', 'MFCD00069304', 'NN9U607695', 'NSC 759581', 'Metolazone [USAN:USP:INN:BAN:JAN]', 'NCGC00093985-07', 'Metalazone', 'Metolazonum (INN-Latin)', 'Metolazona (INN-Spanish)', 'METOLAZONE (MART.)', 'METOLAZONE [MART.]', 'METOLAZONE (USP-RS)', 'METOLAZONE [USP-RS]', '56436-32-9', 'METOLAZONE (EP IMPURITY)', 'METOLAZONE [EP IMPURITY]', 'METOLAZONE (EP MONOGRAPH)', 'METOLAZONE [EP MONOGRAPH]', 'METOLAZONE (USP MONOGRAPH)', 'METOLAZONE [USP MONOGRAPH]', 'Metolazone (USAN:USP:INN:BAN:JAN)', 'Zaroxolyn (TN)', '56436-31-8', '6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-, (+)-', '6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-, (-)-', 'SMR001230730', 'SR-05000001765', 'Metolazon', 'Metolazone (JAN/USP/INN)', 'Metolazone; (2RS)-7-Chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'Prestwick_333', 'CAS-17560-51-9', 'Spectrum_000456', 'METOLAZONE [MI]', 'METOLAZONE [INN]', 'METOLAZONE [JAN]', 'Prestwick0_000112', 'Prestwick1_000112', 'Prestwick2_000112', 'Prestwick3_000112', 'Spectrum2_001741', 'Spectrum4_000229', 'Spectrum5_001237', 'METOLAZONE [HSDB]', 'METOLAZONE [USAN]', 'METOLAZONE [VANDF]', 'CHEMBL878', 'UNII-NM7V2Y3G0U', 'METOLAZONE [WHO-DD]', 'SCHEMBL40558', 'BSPBio_000124', 'BSPBio_002422', 'KBioGR_000897', 'KBioSS_000936', 'MLS002153316', 'MLS002154200', 'DivK1c_000275', 'SPECTRUM2300325', 'SPBio_001842', 'SPBio_002063', 'BPBio1_000138', 'GTPL4838', 'METOLAZONE [ORANGE BOOK]', 'UNII-NN9U607695', 'BDBM25899', 'HMS500N17', 'KBio1_000275', 'KBio2_000936', 'KBio2_003504', 'KBio2_006072', 'C03BA08', 'NINDS_000275', 'BCPP000166', 'HMS1568G06', 'HMS1922L16', 'HMS2093P14', 'HMS2095G06', 'HMS2230J15', 'HMS3261J22', 'HMS3373C11', 'HMS3655M09', 'HMS3712G06', 'HMS3744I19', 'Pharmakon1600-02300325', '-tetrahydroquinazoline-6-sulfonamide', 'BCP21574', 'HY-B0209', 'Tox21_110186', 'Tox21_113526', 'Tox21_500610', 'CCG-39450', 'NSC759581', 's1610', 'AKOS015897109', 'Metolazone, >=98% (HPLC), solid', 'Tox21_110186_1', 'BCP9000920', 'DB00524', 'KS-5139', 'LP00610', 'SDCCGSBI-0051460.P003', 'IDI1_000275', 'NCGC00093985-01', 'NCGC00093985-02', 'NCGC00093985-03', 'NCGC00093985-04', 'NCGC00093985-05', 'NCGC00093985-06', 'NCGC00093985-08', 'NCGC00093985-10', 'NCGC00093985-11', 'NCGC00093985-20', 'NCGC00261295-01', 'AS-13016', 'SBI-0051460.P002', 'AB00052055', 'NS00004329', 'SW196612-3', 'D00431', '7-chloro-2-methyl-4-oxo-3-o-tolyl-1,2,3,4', 'AB00052055-08', 'AB00052055_09', 'AB00052055_10', 'EN300-23818025', 'Q-201399', 'Q1169561', 'SR-05000001765-1', 'SR-05000001765-4', 'SR-05000001765-7', 'BRD-A61793559-001-05-7', 'BRD-A61793559-001-08-1', 'Metolazone, European Pharmacopoeia (EP) Reference Standard', 'Metolazone, United States Pharmacopeia (USP) Reference Standard', '7-CHLORO-1,2,3,4-TETRAHYDRO-2-METHYL-4-OXO-3-TOLYL-6-QUINAZOLINESULFONAMIDE', '7-Chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide #', '7-chloro-2-methyl-4-oxo-3-o-tolyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'Metolazone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'metolazone', 'Metolazone', '17560-51-9']	365.06009	1.73547	both	mcedrug	pluskal_fda_drugs_5005_I20_id
WPYMKLBDIGXBTP-UHFFFAOYSA-N	WPYMKLBDIGXBTP	O=C(O)c1ccccc1	O=C(O)c1ccccc1	benzoic acid	['benzoic acid', '65-85-0', 'Dracylic acid', 'benzenecarboxylic acid', 'Carboxybenzene', 'Benzeneformic acid', 'phenylformic acid', 'Benzenemethanoic acid', 'Phenylcarboxylic acid', 'benzoate', 'Retardex', 'Benzoesaeure GK', 'Benzoesaeure GV', 'Retarder BA', 'Tenn-Plas', 'Acide benzoique', 'Salvo liquid', 'Solvo powder', 'Benzoesaeure', 'Benzoic acid, tech.', 'Unisept BZA', 'HA 1 (acid)', 'Kyselina benzoova', 'Benzoic acid (natural)', 'HA 1', 'Benzoate (VAN)', 'Benzenemethonic acid', 'FEMA No. 2131', 'Vevovitall', 'Acido benzoico', 'Menno-florades', 'NSC 149', 'Benzoesaeure [German]', 'Caswell No. 081', 'Diacylic acid', 'Oracylic acid', 'Benzoicum acidum', 'CCRIS 1893', 'HSDB 704', 'Acide benzoique [French]', 'Acido benzoico [Italian]', 'E 210', 'Kyselina benzoova [Czech]', 'AI3-0310', 'AI3-03710', 'Diacylate', 'EPA Pesticide Chemical Code 009101', 'CHEBI:30746', 'Salvo powder', 'Acidum benzoicum', 'NSC-149', 'UNII-8SKN0B0MIM', 'E210', 'Salvo, liquid', 'Solvo, powder', '8SKN0B0MIM', 'Benzoic acid (e 210)', 'EINECS 200-618-2', 'Tennplas', 'DTXSID6020143', 'Retarded BA', 'INS-210', 'Aromatic carboxylic acid', 'MFCD00002398', 'Benzoic acid [USP:JAN]', 'Benzoic-3,5-d2 Acid', 'BENZOIC-4-D1 ACID', 'DTXCID80143', 'INS NO.210', 'E-210', 'EC 200-618-2', 'Benzeneformate', 'Phenylformate', 'Benzenemethanoate', 'Phenylcarboxylate', 'Benzenecarboxylate', 'Benzoic acid 100 microg/mL in Acetone', 'Benzoic acid (USP:JAN)', 'BENZOIC ACID (II)', 'BENZOIC ACID [II]', 'Benzoic Acid 2000 microg/mL in Dichloromethane', 'BENZOIC ACID (MART.)', 'BENZOIC ACID [MART.]', 'BENZOIC ACID (USP-RS)', 'BENZOIC ACID [USP-RS]', 'BENZOIC ACID (EP MONOGRAPH)', 'BENZOIC ACID [EP MONOGRAPH]', 'BENZOIC ACID (USP MONOGRAPH)', 'BENZOIC ACID [USP MONOGRAPH]', 'Acid, Benzoic', 'Benzoic acid [USAN:JAN]', 'CAS-65-85-0', 'MFCD00002400', 'NSC7918', 'B A', 'Benzoic acid (TN)', 'phenylcarboxy', 'Dracylate', 'ProvitaCombat', 'benzoic aicd', 'benzoic-acid', 'bezoic acid', 'Aromatic acid', 'benzenecarboxylic', 'Benzoicum Ac', 'Eyelids Wipes', 'benzoic- acid', 'Provita Equiband', 'Retarder BAX', '1gyx', '1kqb', 'Rheumatism Diarrhea', 'Sodium benzoic acid', 'Benzoic Acid,(S)', 'CARBOXYLBENZENE', 'DIACYCLIC ACID', 'DRACYCLIC ACID', 'benzene carboxylic acid', '760 - Preservatives', 'BENZOICACID-D5', 'WLN: QVR', 'benzene-2-carboxylic acid', 'BENZOIC ACID [MI]', 'Benzoic acid, ACS reagent', 'bmse000300', 'CHEMBL541', 'Epitope ID:139965', 'BENZOIC ACID [FCC]', 'BENZOIC ACID [JAN]', 'SCHEMBL1378', 'BENZOIC ACID [FHFI]', 'BENZOIC ACID [HSDB]', 'BENZOIC ACID [INCI]', 'SAMPL4, O1', 'Benzoic acid (JP17/USP)', 'BENZOIC ACID [VANDF]', 'MLS002415717', '27 - Preservatives in Cream', 'BIDD:ER0597', 'BENZOIC ACID [WHO-DD]', 'BENZOIC ACID [WHO-IP]', 'Benzoic acid, AR, >=99%', 'Benzoic acid, LR, >=99%', 'NSC149', '31 - Preservatives in Mascara', 'BENZOICUM ACIDUM [HPUS]', 'FEMA 2131', 'Benzoic acid (7CI,8CI,9CI)', 'Benzoic acid, analytical standard', 'Benzoic acid, p.a., 99.5%', 'BENZOIC ACID [GREEN BOOK]', 'BDBM197302', 'Benzoic-2,3,4,5,6-d5 acid', 'HMS2092F18', 'HMS2267D03', 'HMS3652B03', 'Pharmakon1600-01503001', 'HY-N0216', 'Tox21_202403', 'Tox21_300180', 'NSC758203', 's4161', 'Benzoic acid, ReagentPlus(R), 99%', 'AKOS000119619', 'BS-3752', 'CCG-213088', 'DB03793', 'NSC-758203', 'ACIDUM BENZOICUM [WHO-IP LATIN]', 'Benzoic acid, >=99.5%, FCC, FG', 'USEPA/OPP Pesticide Code: 009101', 'Benzoic acid, ACS reagent, >=99.5%', 'NCGC00091886-01', 'NCGC00091886-02', 'NCGC00091886-03', 'NCGC00091886-05', 'NCGC00254112-01', 'NCGC00259952-01', 'TIAPROFENIC ACID IMPURITY D [EP]', 'Benzoic acid, USP, 99.5-100.5%', 'BP-30148', 'SMR001252220', 'SY009192', 'SY236257', 'Benzoic acid, tested according to Ph.Eur.', 'SBI-0206720.P001', 'Benzoic acid, SAJ first grade, >=99.5%', 'B0062', 'B2635', 'CS-0008257', 'NS00008785', 'SW219833-1', 'Benzoic acid, natural, >=99.5%, FCC, FG', 'Benzoic acid, SAJ special grade, >=99.5%', 'Benzoic acid, Vetec(TM) reagent grade, 98%', 'EN300-18007', 'Benzoic acid, meets USP testing specifications', 'Benzoic acid, purified by sublimation, >=99%', 'C00180', 'C00539', 'D00038', 'D85168', 'MEFENAMIC ACID IMPURITY D [EP IMPURITY]', 'AB00949635_05', 'AB00949635_06', 'A835250', 'A934445', 'Benzoic Acid Zone Refined (number of passes:20)', 'Q191700', 'SR-05000001919', 'Benzoic acid, puriss. p.a., ACS reagent, 99.9%', 'SR-05000001919-1', '0BE368DC-6DE6-4927-AECF-E4BB2968A4A0', 'GLYCOPYRRONIUM BROMIDE IMPURITY D [EP IMPURITY]', 'Melting point standard 121-123C, analytical standard', 'METRONIDAZOLE BENZOATE IMPURITY C [EP IMPURITY]', 'Z57127480', 'F2191-0092', 'HYDROUS BENZOYL PEROXIDE IMPURITY B [EP IMPURITY]', 'Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard', 'Benzoic acid, Standard for quantitative NMR, TraceCERT(R)', 'METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY I [EP]', 'Benzoic acid, European Pharmacopoeia (EP) Reference Standard', 'Mettler-Toledo Calibration substance ME 18555, Benzoic acid', 'Benzoic acid, for calorimetrical determination (approx. 26460 J/g)', 'Benzoic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9', 'SS Benzoic Acid, 2000 mug/mL in dichloromethane, analytical standard', 'Benzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)', '14322-82-8', 'Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%', 'Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)', 'Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)', 'ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading', 'benzoic acid', 'Benzoic acid', '65-85-0']	122.036779	1.33009	missing	mcedrug	pluskal_fda_drugs_5005_I20_id
VERWOWGGCGHDQE-UHFFFAOYSA-N	VERWOWGGCGHDQE	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1	ceritinib	['ceritinib', '1032900-25-6', 'LDK378', 'ZYKADIA', 'LDK-378', 'NVP-LDK378-NX', '5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine', 'LDK 378', 'Ceritinib(LDK378)', 'ceritinibum', 'Ceritinib (LDK378)', 'UNII-K418KG2GET', 'K418KG2GET', 'NVP-LDK-378-NX', 'CHEBI:78432', 'CHEMBL2403108', 'DTXSID10725373', '2,4-Pyrimidinediamine, 5-chloro-N4-(2-((1-methylethyl)sulfonyl)phenyl)-N2-(5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl)-', '5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine', '5-chloro-2-N-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-4-N-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', '5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl)-N4-(2-(propane-2-sulfonyl)phenyl)pyrimidine-2,4-diamine', 'compound 15b (PMID 23742252)', 'compound 15b [PMID 23742252]', '5-Chloro-N~2~-[5-Methyl-4-(Piperidin-4-Yl)-2-(Propan-2-Yloxy)phenyl]-N~4~-[2-(Propan-2-Ylsulfonyl)phenyl]pyrimidine-2,4-Diamine', '5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', '5-Chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine', '5-Chloro-N4-[2-[(1methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine;5-Chloro-N4-[2-[(1methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine', 'Ceritinib [USAN:INN]', 'C28H36ClN5O3S', 'Ceritinib[mi]', '5-chloro-N(2)-(5-methyl-4-(piperidin-4-yl)-2-((propan-2-yl)oxy)phenyl)-N(4)-(2-(propane-2-sulfonyl)phenyl)pyrimidine-2,4-diamine', '5-chloro-N(2)-{5-methyl-4-(piperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N(4)-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', 'N-(2-((5-chloro-2-((2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)propane-2-sulfonamide', 'N-{2-[(5-chloro-2-{[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propane-2-sulfonamide', 'Zykadia (TN)', 'LDK378 Certinib', 'Ceritinib; LDK378', 'LDK378(Ceritinib)', 'CERITINIB [INN]', 'CERITINIB [JAN]', 'CERITINIB [MI]', 'CERITINIB [USAN]', 'CERITINIB [VANDF]', 'CERITINIB [WHO-DD]', 'Ceritinib (JAN/USAN/INN)', 'GTPL7397', 'SCHEMBL1014329', 'CERITINIB [ORANGE BOOK]', 'DTXCID50676118', 'EX-A187', 'L01XE28', 'VERWOWGGCGHDQE-UHFFFAOYSA-N', 'HMS3652H22', 'HMS3673I17', 'HMS3747A11', 'AMY10314', 'BCP07611', 'BDBM50436850', 'MFCD26142648', 'NSC776422', 'NSC777193', 'NSC800072', 'AKOS025396438', 'CCG-264762', 'CS-1406', 'DB09063', 'GS-6356', 'NSC-776422', 'NSC-777193', 'NSC-800072', 'SB16490', 'NCGC00351603-10', 'NCGC00351603-13', 'NCGC00351603-15', 'AC-27469', 'HY-15656', 'FT-0697208', 'NS00040660', 'S7083', 'SW219725-1', 'D10551', 'EN300-7404145', 'A852144', 'J-690011', 'Q21011233', 'Z2235802104', 'N-{2-Methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenyl-2-quinazolinyl)amino]benzamide', '4MK', '5-Chloro-N2-(2-isopropoxy-5-methyl-4-piperidin-4-yl-phenyl)-N4-[2-(propane-2-sulfonyl)-phenyl]-pyrimidine-2,4-diamine', '5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-((propan-2-yl)oxy)phenyl)-N4-(2-(propan-2-ylsulfonyl)phenyl)pyrimidine-2,4-diamine', '5-CHLORO-N2-(5-METHYL-4-(PIPERIDIN-4-YL)-2-(PROPAN-2-YLOXY)PHENYL)-N4-(2-(PROPANE-2- SULFONYL)PHENYL)PYRIMIDINE-2,4-DIAMINE', '5-CHLORO-N4-(2-((1-METHYLETHYL)SULFONYL)PHENYL)-N2-(5-METHYL-2-(1-METHYLETHOXY)-4- (PIPERIDIN-4-YL)PHENYL)PYRIMIDINE-2,4-DIAMINE', '5-CHLORO-N4-(2-((1-METHYLETHYL)SULFONYL)PHENYL)-N2-(5-METHYL-2-(1-METHYLETHOXY)-4-(PIPERIDIN-4-YL)PHENYL)PYRIMIDINE-2,4-DIAMINE', 'Ceritinib;5-Chloro-N2-[2-isopropoxy-5-Methyl-4-(4-piperidyl)phenyl]-N4-(2-isopropylsulfonylphenyl)pyriMidine-2,4-diaMine;Ceritinib', 'ceritinib', 'Ceritinib', '1032900-25-6']	557.222739	4.159640000000003	both	mcedrug	pluskal_fda_drugs_5005_I20_id
IMWZZHHPURKASS-UHFFFAOYSA-N	IMWZZHHPURKASS	Cc1cc(C)cc(OCC2CNC(=O)O2)c1	Cc1cc(C)cc(OCC2CNC(=O)O2)c1	METAXALONE	['METAXALONE', '1665-48-1', 'Skelaxin', 'Zorane', 'Methaxalonum', 'Metaxalon', 'Methoxolone', '5-((3,5-Dimethylphenoxy)methyl)oxazolidin-2-one', 'Metazolone', 'Metazalone', 'AHR-438', 'Metaxolone', '2-Oxazolidinone, 5-[(3,5-dimethylphenoxy)methyl]-', 'Metaxalonum [Latin]', 'Metassalone [DCIT]', 'AHR 438', 'Metaxalonum [INN-Latin]', 'Metassalone', 'Metaxalona [INN-Spanish]', 'Metaxalonum', 'Flexura', 'Metaxalona', '5-[(3,5-Dimethylphenoxy)methyl]-1,3-oxazolidin-2-one', 'NSC 170959', '5-(3,5-Xyloloxymethyl)oxazolidin-2-one', 'CL 39,148', '5-[(3,5-Xylyloxy)methyl]-2-oxazolidinone', '2-Oxazolidinone, 5-((3,5-xylyloxy)methyl)-', 'HSDB 3236', '5-((3,5-Dimethylphenoxy)methyl)-2-oxazolidinone', '5-((3,5-Xylyloxy)methyl)-2-oxazolidinone', 'EINECS 216-777-6', 'UNII-1NMA9J598Y', 'NSC170959', 'NSC-170959', 'BRN 0884592', '1NMA9J598Y', 'DTXSID3023269', '2-Oxazolidinone, 5-((3,5-dimethylphenoxy)methyl)-', 'MFCD00867700', '5-[(3,5-dimethylphenoxy)methyl]oxazolidin-2-one', '5-(3,5-dimethylphenoxymethyl)-1,3-oxazolidin-2-one', 'MLS003106749', 'CHEBI:6797', 'DTXCID103269', '5-[(3,5-Dimethylphenoxy)methyl]-2-oxazolidinone', 'Metaxalonum (Latin)', 'NCGC00095116-01', 'Metaxalonum (INN-Latin)', 'Metaxalona (INN-Spanish)', '2-Oxazolidinone, 5-[(3,5-xylyloxy)methyl]-', '5-(3,5-dimethylphenoxymethyl)-2-oxazolidinone', 'METAXALONE (MART.)', 'METAXALONE [MART.]', 'METAXALONE (USP-RS)', 'METAXALONE [USP-RS]', 'Metaxalona [Spanish]', 'METAXALONE (USP MONOGRAPH)', 'METAXALONE [USP MONOGRAPH]', 'CAS-1665-48-1', 'Metaxalone [USAN:INN:BAN]', 'SR-05000001978', '5-((3,5-Dimethylphenoxy)methyl)-1,3-oxazolidin-2-one', 'AHR438', 'metaxalone tablet', '.meta.Xalone', '.meta.Zalone', '.meta.Zolone', '.meta.Xalon', 'Skelaxin (TN)', 'Spectrum_001741', 'METAXALONE [MI]', 'SpecPlus_000656', 'Metaxalone (USP/INN)', 'METAXALONE [INN]', 'Spectrum2_000548', 'Spectrum3_001666', 'Spectrum4_000612', 'Spectrum5_001685', 'METAXALONE [HSDB]', 'METAXALONE [USAN]', 'METAXALONE [VANDF]', 'METAXALONE [WHO-DD]', 'Oprea1_438855', 'SCHEMBL34908', 'BSPBio_003451', 'KBioGR_001164', 'KBioSS_002221', 'DivK1c_006752', 'SPECTRUM1504229', 'SPBio_000595', 'GTPL7609', 'CHEMBL1079604', 'METAXALONE [ORANGE BOOK]', 'Metaxalone, >=98% (HPLC)', 'KBio1_001696', 'KBio2_002221', 'KBio2_004789', 'KBio2_007357', 'KBio3_002671', 'HMS1922H07', 'HMS2093C22', 'Pharmakon1600-01504229', 'BCP28377', 'HY-B0678', 'Tox21_111428', 'WLN: T5MVOTJ D1OR C1 E1', '2-Oxazolidinone,5-xylyloxy)methyl]-', 'CCG-39592', 'NSC758703', 's3730', 'AKOS009035315', 'Tox21_111428_1', 'DB00660', 'FS-3218', 'NSC-758703', 'NCGC00095116-02', 'NCGC00095116-03', 'NCGC00095116-05', 'SMR001821638', 'SY052772', 'SBI-0052859.P002', '2-Oxazolidinone,5-dimethylphenoxy)methyl]-', 'AM20060525', 'FT-0603568', 'M2578', 'NS00000535', '5-(3,5-dimethylphenoxy)methyl-2-oxazolidinone', 'C07934', 'D00773', 'EN300-119839', 'AB00053284_04', 'A810747', 'J-010295', 'Q6823309', 'SR-05000001978-1', 'SR-05000001978-3', 'BRD-A94709349-001-02-6', 'BRD-A94709349-001-03-4', 'Z106952910', '5-[(3,5-Dimethylphenoxy)methyl]-1,3-oxazolidin-2-one #', '5-{[(3,5-dimethylphenyl)oxy]methyl}-1,3-oxazolidin-2-one', 'Metaxalone, United States Pharmacopeia (USP) Reference Standard', 'METAXALONE', 'Metaxalone', '1665-48-1']	221.105193	1.21881	positive	mcedrug	pluskal_fda_drugs_5005_I20_id
UCJGJABZCDBEDK-UHFFFAOYSA-N	UCJGJABZCDBEDK	Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2	Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2	Bazedoxifene	['Bazedoxifene', '198481-32-2', 'Bazedoxifene [INN]', 'TSE-424', '1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-', 'Bazedoxifene free base', 'Q16TT9C5BK', '1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', 'CHEMBL46740', '198481-32-2 (free base)', '1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol', 'WAY 140424', 'Bazedoxifeno', '1-[4-(2-Azepan-1-yl-ethoxy)-benzyl]-2-(4-hydroxy-phenyl)-3-methyl-1H-indol-5-ol', '1H-Indol-5-ol, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-', 'UNII-Q16TT9C5BK', 'Bazedoxifeno [INN-Spanish]', '1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', 'C30H34N2O3', 'BAZEDOXIFENE [MI]', '1-[[4-[2-(AZEPAN-1-YL)ETHOXY]PHENYL]METHYL]-2-(4-HYDROXYPHENYL)-3-METHYL-INDOL-5-OL', 'BAZEDOXIFENE [VANDF]', 'SCHEMBL41935', 'BAZEDOXIFENE [WHO-DD]', 'GTPL7355', 'BAZEDOXIFENE [EMA EPAR]', 'DTXSID70173593', 'CHEBI:135947', 'UCJGJABZCDBEDK-UHFFFAOYSA-N', 'EX-A5409', 'HY-A0031', 'BDBM50099585', 'NSC823462', 'AKOS030255808', 'AK R215 COMPONENT BAZEDOXIFENE', 'AK-R215 COMPONENT BAZEDOXIFENE', 'CS-0932', 'DB06401', 'NSC-823462', 'SB19326', '1-((4-(2-Hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', 'AS-78494', 'US8815934, No. 98', 'NS00007594', 'D94589', 'AB01566901_01', 'A879977', 'EN300-20600169', 'J-012822', 'Q4875166', '1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', '1-(P-(2-(HEXAHYDRO-1H-AZEPIN-1-YL)ETHOXY)BENZYL)-2-(P-HYDROXYPHENYL)-3-METHYLINDOL-5-OL', 'Bazedoxifene', 'Bazedoxifene', '198481-32-2']	470.256943	4.025930000000003	both	mcedrug	pluskal_fda_drugs_5005_I20_id
DFPAKSUCGFBDDF-UHFFFAOYSA-N	DFPAKSUCGFBDDF	NC(=O)c1cnccc1	NC(=O)c1cnccc1	nicotinamide	['nicotinamide', 'niacinamide', '98-92-0', '3-Pyridinecarboxamide', 'pyridine-3-carboxamide', 'Nicotinic acid amide', 'vitamin PP', 'Aminicotin', 'Amixicotyn', 'Papulex', 'Nicotylamide', 'Endobion', 'Hansamid', 'Nicobion', 'Nikotinamid', 'Savacotyl', 'Benicot', 'Dipegyl', 'Pelmine', 'Nicotinic amide', 'Delonin amide', 'Pelonin amide', 'Austrovit PP', 'Vi-Nicotyl', 'Inovitan PP', 'Amnicotin', 'Nicamindon', 'Nicomidol', 'Nicosylamide', 'Nicotamide', 'Nicotilamide', 'Nicotililamido', 'Nicovitina', 'Nicovitol', 'Nicozymin', 'Niocinamide', 'Niacevit', 'Niamide', 'Nicamina', 'Nicasir', 'Nicofort', 'Nicogen', 'Nicotol', 'Nicovit', 'Niozymin', 'Nicota', 'Niko-tamin', '3-Carbamoylpyridine', 'Nandervit-N', 'Nicotinamidum', 'Niavit PP', 'Nicosan 2', 'Nicotine amide', 'Nicotine acid amide', 'Nikotinsaeureamid', 'Pyridine-3-carboxylic acid amide', 'Vitamin B', 'Nicotylamidum', 'Nicotinsaureamid', 'beta-Pyridinecarboxamide', 'Pyridine, 3-carbamoyl-', 'Mediatric', 'Factor pp', 'm-(Aminocarbonyl)pyridine', '3-Pyridinecarboxylic acid amide', 'Nicotinamida', 'Pelmin', 'Acid amide', 'Witamina PP', 'PP-Faktor', 'Amid kyseliny nikotinove', 'Amide PP', '3-(aminocarbonyl)pyridine', 'Dipigyl', 'Niacinamid', 'Nicovel', 'Vitamin B (VAN)', 'CCRIS 1901', 'Nicotinsaureamid [German]', 'NAM', 'HSDB 1237', 'Nikotinsaeureamid [German]', 'Amid kyseliny nikotinove [Czech]', 'Nicotinamidum [INN-Latin]', 'Nicotinamida [INN-Spanish]', 'AI3-02906', 'NSC 13128', 'Nicotinamid', 'Nictoamide', 'Nicotinsaeureamid', '3-Amidopyridine', 'Vi-noctyl', 'EINECS 202-713-4', 'NSC-13128', 'NSC-27452', 'b-Pyridinecarboxamide', 'Niacinamide (USP)', 'Niacinamide [USP]', 'UNII-25X51I8RD4', 'Nicotinamide [INN]', 'DTXSID2020929', 'CHEBI:17154', '25X51I8RD4', 'Nicotinamide (Standard)', 'NSC13128', 'MFCD00006395', '.beta.-Pyridinecarboxamide', 'Nicotinamide-(amide-15N)', 'Nicotinamide (Vitamin B3)', 'CHEMBL1140', 'DTXCID00929', 'MLS000069714', 'TPN COMPONENT NIACINAMIDE', 'EC 202-713-4', 'NIACINAMIDE COMPONENT OF TPN', 'NSC27452', 'NCGC00093354-03', 'NCGC00093354-05', 'SMR000058212', 'Nicotinamide 10 microg/mL in Acetonitrile', 'NIACINAMIDE (II)', 'NIACINAMIDE [II]', 'Niacinamide;Nicotinic acid amide;Vitamin B3', 'WLN: T6NJ CVZ', 'Nicotinamidum (INN-Latin)', 'Nicotinamida (INN-Spanish)', 'NIACINAMIDE (USP-RS)', 'NIACINAMIDE [USP-RS]', 'NICOTINAMIDE (MART.)', 'NICOTINAMIDE [MART.]', '3 Pyridinecarboxamide', 'Niacinamide [USAN]', 'NICOTINAMIDE (EP IMPURITY)', 'NICOTINAMIDE [EP IMPURITY]', 'NIACINAMIDE (USP MONOGRAPH)', 'NIACINAMIDE [USP MONOGRAPH]', 'NICOTINAMIDE (EP MONOGRAPH)', 'NICOTINAMIDE [EP MONOGRAPH]', 'CAS-98-92-0', 'SR-01000721872', 'Niacotinamide', 'Nicosedine', 'Nicamid', 'nicotin-amide', 'Pahaba Control', 'Ultra Whitening', 'CellExosome HR', 'CellExosome SB', 'DEA No. 1405', 'Celonia CM', 'Ginseng Whitening', 'Dr. Cellmo', 'Royal GinsengCream', 'TOAS Rejuvenation', 'Nicotinamide,(S)', 'Vitamin B3 amide', 'Costem cell 5 N', 'Royal GinsengLotion', 'AAPE Skin Ampoule', 'CellExosome HE HR', 'Fantastic LightCream', 'Royal Ginseng Toner', 'Vita C Bright Serum', 'Vita C Bright Toner', 'Niacinamide Face Mask', 'Royal Ginseng Essence', 'Ultra Whitening Ample', '11032-50-1', 'TANIA PURECREAM', 'JUVEHEAL W Ampoule', 'Nicotinamidum (Latin)', 'BREXTEM S', 'NI-NICOTYL', 'Mediatric (Salt/Mix)', 'niacin - Vitamin B3', 'Dr. Color Effect Red', '1yc5', 'DPC Aura Booster Mask', 'Dr Cellinme Mask Sheet', 'Opera_ID_775', 'Vita C Bright EyeCream', 'Miracle Laser Skin Mist', 'Niacin (as niacinamide)', 'Pyridine-3-carboxylamide', 'APLIN SPOT REMOVER', 'KARATICA I M CURE', 'NIACINAMIDE [FCC]', 'NICOTINAMIDE [MI]', 'TANIA PURE ESSENCE', 'VITA C BRIGHTCREAM', 'Pellagra-Preventing Factor', 'INTOMEDI HR PEPTIDE', 'NIACINAMIDE [HSDB]', 'NIACINAMIDE [INCI]', 'NICOTINAMIDE [JAN]', 'NYAAM NYAAM Vita Serum', 'RGO HYDRATION TONER', 'bmse000281', 'Miracle Moisturizer Essence', 'MolMap_000061', 'APLIN SPOT ALL KILL', 'MOISTIE PURE ESSENCE', 'NIACINAMIDE [VANDF]', 'DPC Whitening Booster Mask', 'SCHEMBL2926', 'AAPE Nutrient Facial Toner', 'Nicotinamide (JP17/INN)', 'NICOTINAMIDUM [HPUS]', 'NYAAM NYAAM Peptide Serum', 'Cellpium double essence toner', 'AAPE Continuous Renewal Mask', 'MLS001424246', 'Primerose Snail Hydro Essence', 'Shieldlife Whitening Ion Mask', 'Ultra V AQUA SHINE MASK', 'Ultra Whitening First Essence', 'NICOTINAMIDE [WHO-DD]', 'NICOTINAMIDE [WHO-IP]', 'by selected hyaluron day serum', 'Dr Cellinme Skin Care Ampoule', 'CELLPIUM REAL MASK PACK', 'Cellpium super richness ampoule', 'CAVIALL Wrinkle-Free PowerTox', 'Cellpium premiumEX hybrid toner', 'Revital Perfecting Dual Ampoule', 'SCHEMBL6278767', 'SGCUT00176', 'Daily Whitening Care Sheet Mask', 'Edge Cutimal Cat Whitening Mask', 'SCHEMBL19978192', 'BDBM27507', 'CELLBN MILKY TONE-UPCREAM', 'HY-B0150R', 'NYAAM NYAAM Skin Reborn Serum', 'A11HA01', 'Cellpium premiumEX hybrid essence', 'NIACINAMIDE [ORANGE BOOK]', 'BRIGHTUNING PEPTIDE AMPOULE', 'Nicotinamide, niacin, vitamin B3', 'HMS2052M21', 'HMS2090B05', 'HMS2093H03', 'HMS2236J03', 'HMS3370F21', 'HMS3394M21', 'HMS3655M20', 'HMS3713B22', 'HMS3884A16', 'Pharmakon1600-01505397', 'Ala-C Snail Cell Reparing Essence', 'AROCELL TIME REVERSE K I T', 'DR. GLODERM TABRX WHITENING', 'BCP07322', 'COSMEPURE BRIGHTENING CALMING', 'HY-B0150', 'THE SKIN HOUSE Vital BrightCream', 'THE SKIN HOUSE Vital BrightSerum', 'to_000073', 'ARILAC Brightening Mask Sheet Pack', 'Nicotinamide 1.0 mg/ml in Methanol', 'Nicotinamide, >=98.5% (HPLC)', 'Nicotinamide, >=99.5% (HPLC)', 'Tox21_111202', 'Tox21_201716', 'Tox21_302776', 'NICOTINAMIDUM [WHO-IP LATIN]', 'NSC759115', 's1899', 'THE SKIN HOUSE Vital Bright Toner', 'SFERANGS VITA C CAPSULEBOOSTER', 'AKOS005715850', 'Niveola P.H.c 3d Festival Mask Pack', 'Skin Project Ya Cooling Celluven Mask', 'THE SKIN HOUSE Vital BrightEmulsion', 'Tox21_111202_1', 'CCG-101149', 'CS-1968', 'DB02701', 'NC00399', 'NSC-759115', 'SB74497', 'Bk Cell 5days Of Secret Snow Whitening', 'EVECODE THREAD LIFTING MASK PACK', 'Nicotinamide 100 microg/mL in Methanol', 'Nicotinamide, >=98% (HPLC), powder', 'THE SKIN HOUSE Vital Bright Emulsion', 'THE SKIN HOUSE Vital Bright EyeCream', 'NCGC00093354-04', 'NCGC00093354-06', 'NCGC00093354-09', 'NCGC00256432-01', 'NCGC00259265-01', 'NIACIN (AS NIACINAMIDE) [VANDF]', 'AS-13845', 'BN166252', 'COSMEPURE BRIGHTENING CALMING TONER', 'DERLADIE HerbalExtract BodySolution MIST', 'Nicotinamide, puriss., 99.0-101.0%', 'SY024804', 'DR. GLODERM TIME TO WHITENING MASK', 'FRESH MANDARIN AROMATHERAPY MASK27g', 'Nicotinamide, tested according to Ph.Eur.', 'SBI-0206826.P001', 'AN ADC SP INTENSIVE MOISTURE ESSENCE', 'CS-0694823', 'Derma Pella Facial Cleanser for Normal Skin', 'DR.ALTHEA POWER WHITENING GLUTATHIONE', 'FT-0631517', 'FT-0672696', 'FT-0773644', 'MIZON ENJOY VITAL UP TIME Whitening Mask', 'N0078', 'NS00005364', 'SW197779-3', 'The Hayan Cherry Blossom Brightening Essence', 'EN300-15612', 'Niacinamide, meets USP testing specifications', 'C00153', 'D00036', 'DERMAHAN THE WHITENING MOISTURIZING MASK', 'Nicotinamide (Niacinamide), analytical standard', 'AB00373895-13', 'AB00373895_15', 'AB00373895_16', 'Derma Pella Cleanser for Sensitive and Dry Skin', 'Nicotinamide, Vetec(TM) reagent grade, >=98%', 'A845925', 'AC-907/25014114', 'AROCELL X BELLE J SUPER POWER CELL AMPOULE', 'J9 ULTRA ADVANCED INTENSIVE SCALP SERUM V2', 'Q192423', 'LEBODY LAB RENEWAL DUAL EFFECT PEPTIDE SERUM', 'Q-201470', 'SR-01000721872-3', 'SR-01000721872-4', 'SR-01000721872-5', 'LEBODY LAB RENEWAL DUAL EFFECT IDEBENONE SERUM', 'MUSTUS DAILY HARVEST SQUEEZE TONE UP MASK PACK', 'PAPA RECIPE BOMBEE BRIGHTENING HONEY MASK PACK', 'SISEUNDEUSI LUMINANT MASK PACK STEP2(WHITENING)', 'Z33546463', 'F2173-0513', 'Niacinamide;Nicotinic acid amide;Vitamin B3; Vitamin PP', 'Nicotinamide, British Pharmacopoeia (BP) Reference Standard', 'A186B02E-6C70-4E54-9739-79398D439AAA', 'Nicotinamide, European Pharmacopoeia (EP) Reference Standard', 'Niacinamide, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9', 'Niacinamide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Nicotinamide, BioReagent, suitable for cell culture, suitable for insect cell culture', 'nicotinamide', 'Nicotinamide', '98-92-0']	122.048013	0.1257900000000001	positive	mcedrug	pluskal_fda_drugs_5005_I21_id
NFBAXHOPROOJAW-UHFFFAOYSA-N	NFBAXHOPROOJAW	O=C1c2ccccc2C(=O)C1c1ccccc1	O=C1c2ccccc2C(=O)C1c1ccccc1	phenindione	['phenindione', '83-12-5', '2-Phenyl-1,3-indandione', '2-Phenyl-1H-indene-1,3(2H)-dione', 'Rectadione', 'Phenylindanedione', 'Phenylindione', 'Danilone', 'Dindevan', 'Hedulin', 'Athrombon', 'Danedion', 'Diophindane', 'Emandione', 'Fenhydren', 'Phenhydren', 'Phenillin', 'Theradione', 'Fenindion', 'Hemolidione', 'Phenyline', 'Danilon', 'Diadilan', 'Dineval', 'Emandion', 'Eridione', 'Fenilin', 'Phenylen', 'Phenylin', 'Pindione', 'Tromazal', 'Trombol', 'Bindan', 'Indema', 'Indon', 'Cronodione', 'Thrombasal', 'Indion', '2-Phenylindandione', '2-Phenyl-1,3-diketohydrindene', 'Fenindiona', 'Phenindionum', '1H-Indene-1,3(2H)-dione, 2-phenyl-', 'Phenyllin', '2-Phenyl-1,3-indanedione', '2-phenylindene-1,3-dione', '2-phenyl-2,3-dihydro-1H-indene-1,3-dione', '1,3-Indandione, 2-phenyl-', '2-Fenyloindandion-1,3', 'Fenindiona [INN-Spanish]', 'Phenindionum [INN-Latin]', '2-phenyl-1,3(2H)-Indenedione', 'PID', 'HSDB 3155', '2-Phenylindan-1,3-dione', 'EINECS 201-454-4', 'NSC 41693', 'NSC-41693', 'Phenindione (INN)', 'UNII-5M7Y6274ZE', 'CHEBI:8066', 'DTXSID5023453', '5M7Y6274ZE', 'CHEMBL711', 'Phenindione [USP:INN:BAN]', 'MLS000069422', 'DTXCID803453', 'MFCD00003782', 'CAS-83-12-5', 'NCGC00016329-01', 'SMR000059058', 'PHENINDIONE [INN]', 'Fenindiona (INN-Spanish)', 'Phenindionum (INN-Latin)', 'PHENINDIONE (MART.)', 'PHENINDIONE [MART.]', 'Phenindione (USP:INN:BAN)', 'Fenindione', 'phenylindandione', '2-Fenyloindandion-1,3 [Polish]', '2 Phenyl 1,3 indandione', '2-phenylindane-1,3-dione', 'Hedulin (TN)', 'SR-01000721861', 'Phenindion', 'Prestwick_872', 'HEDUCIN', 'Phenindione(Rectadione)', 'Spectrum_000927', 'Phenindione (Rectadione)', 'PHENINDIONE [MI]', 'Opera_ID_1966', 'Prestwick0_000538', 'Prestwick1_000538', 'Prestwick2_000538', 'Prestwick3_000538', 'Spectrum2_000999', 'Spectrum3_000710', 'Spectrum4_000476', 'Spectrum5_001070', 'P1029', 'Rectadione;phenylindandione', 'PHENINDIONE [HSDB]', '2-Phenyl-indan-1,3-dione', '1H-Indene-1, 2-phenyl-', 'Oprea1_684242', 'SCHEMBL33831', 'BSPBio_000555', 'BSPBio_002499', 'KBioGR_000952', 'KBioSS_001407', 'PHENINDIONE [WHO-DD]', 'MLS001148439', 'DivK1c_000307', 'SPECTRUM1500477', 'SPBio_001097', 'SPBio_002476', 'BPBio1_000611', 'GTPL6838', 'HMS500P09', 'KBio1_000307', 'KBio2_001407', 'KBio2_003975', 'KBio2_006543', 'KBio3_001719', 'B01AA02', 'PHENINDIONE [ORANGE BOOK]', 'NINDS_000307', 'WLN: L56 BV DV CHJ CR', '2-PHENYLINDAN-1-3-DIONE', 'HMS1569L17', 'HMS1920F20', 'HMS2091N22', 'HMS2096L17', 'HMS2234N06', 'HMS3651M04', 'HMS3713L17', 'Pharmakon1600-01500477', '2-Phenyl-1,3-indandione, 97%', 'HY-B0325', 'NSC41693', '1,3(2H)-Indenedione, 2-phenyl-', 'Tox21_110375', 'BDBM50280157', 'CCG-40217', 'NSC757269', 's1921', 'AKOS000445019', 'Tox21_110375_1', 'DB00498', 'NSC-757269', 'IDI1_000307', 'NCGC00016329-02', 'NCGC00016329-03', 'NCGC00016329-04', 'NCGC00016329-05', 'NCGC00016329-07', 'NCGC00094756-01', 'NCGC00094756-02', 'NCGC00094756-03', 'NCGC00094756-04', 'BS-18169', 'SY051560', 'SBI-0051480.P003', 'AB00052069', 'NS00003441', 'SW196997-3', 'C07584', 'D08354', 'D92057', 'EN300-123539', 'AB00052069_13', 'AB00052069_14', 'Q1640947', 'SR-01000721861-2', 'SR-01000721861-3', 'BRD-K70592963-001-21-7', 'BRD-K70592963-001-26-6', 'Z276115700', 'Phenindione, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13', 'UAS', 'phenindione', 'Phenindione', '83-12-5']	222.06808	2.685270000000001	missing	mcedrug	pluskal_fda_drugs_5005_I21_id
PNUZDKCDAWUEGK-CYZMBNFOSA-N	PNUZDKCDAWUEGK	NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2Cl)CC12CC2	N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2	Sitafloxacin	['Sitafloxacin', '127254-12-0', 'Gracevit', 'Sitafloxacin [INN]', 'DU 6859', 'DU-6859a', 'DU 6859A', '3GJC60U4Q8', 'CHEBI:4304', '163253-35-8', '7-((S)-7-AMINO-5-AZASPIRO[2.4]HEPTAN-5-YL)-8-CHLORO-6-FLUORO-1-((1R,2S)-2-FLUOROCYCLOPROPYL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID', '7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid', '155421-11-7', '163157-04-8', '273401-03-9', '3-Quinolinecarboxylic acid, 7-[(7S)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-', 'DU6859a hydrate', 'STFX', 'DU-6859', '167355-47-7', '3-Quinolinecarboxylic acid, 7-[(7S)-7-aMino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2', '127254-10-8', 'Sitafloxacin (hydrate)', 'rel-7-((R)-7-Amino-5-azaspiro[2.4]heptan-5-yl)-8-chloro-6-fluoro-1-((1S,2R)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Sitafloxacin anhydrous', 'UNII-3GJC60U4Q8', '7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-3-quinolinecarboxylic acid', '7-[(7S)-7-azanyl-5-azaspiro[2.4]heptan-5-yl]-8-chloranyl-6-fluoranyl-1-[(1R,2S)-2-fluoranylcyclopropyl]-4-oxidanylidene-quinoline-3-carboxylic acid', 'SITAFLOXACIN [MI]', 'SCHEMBL74553', '7-((7S)-Amino-5-azaspiro(2,4)heptan-5-yl)-8-chloro-6-fluoro-1-((1R,2R)-cis-2-fluoro-1-cyclopropyl)-1,4-dihydro-4-oxoquinolone-3-carboxylic acid', '7-(7-Amino-5-azaspiro(2.4)heptan-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid sesquihydrate', 'SITAFLOXACIN [WHO-DD]', 'DU6859a', 'CHEMBL108821', 'GTPL11040', 'HY-B0395', 'AKOS015962212', 'AC-1388', 'AM85541', 'compound 33 [PMID: 7932562]', '(-)-7-((7S)-Amino-5-azaspiro(2,4)hept-5-yl)-8-chloro-6-fluoro-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-4-oxoq-3-uinolonecarboxylic acid', '3-Quinolinecarboxylic acid, 7-(7-amino-5-azaspiro(2.4)hept-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-, (1R-(1alpha(S*),2alpha))-', '7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-quinoline-3-carboxylic acid', 'Sitafloxacin 100 microg/mL in Acetonitrile', 'NS00069210', 'AB01568244_01', 'A805671', 'A805673', 'J-519022', '(-)-7-[(7s)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1r,2s)-2-fluoro-1-cyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', '3-Quinolinecarboxylic acid, 7-((7S)-7-amino-5-azaspiro(24)hept-5-yl)-8-chloro-6-fluoro-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-4-oxo-', '7-((7S)-7-Amino-5-azaspiro[2.4]hept-5-yl)-1-((1S,2S)-2-fluorocyclopropyl)-8-chloro-6-fluoro-4-oxohydroquinoline-3-carboxylic acid', '7-((S)-7-Amino-5-azaspiro[2.4]Heptan-5-yl)-8-chloro-6-fluoro-1-((1R,2S)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic  acid', 'Sitafloxacin', 'Sitafloxacin (hydrate)', '163253-35-8']	409.100476	2.7387500000000014	both	mcedrug	pluskal_fda_drugs_5005_I21_id
VERWOWGGCGHDQE-UHFFFAOYSA-N	VERWOWGGCGHDQE	Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1	Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1	ceritinib	['ceritinib', '1032900-25-6', 'LDK378', 'ZYKADIA', 'LDK-378', 'NVP-LDK378-NX', '5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine', 'LDK 378', 'Ceritinib(LDK378)', 'ceritinibum', 'Ceritinib (LDK378)', 'UNII-K418KG2GET', 'K418KG2GET', 'NVP-LDK-378-NX', 'CHEBI:78432', 'CHEMBL2403108', 'DTXSID10725373', '2,4-Pyrimidinediamine, 5-chloro-N4-(2-((1-methylethyl)sulfonyl)phenyl)-N2-(5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl)-', '5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine', '5-chloro-2-N-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-4-N-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', '5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl)-N4-(2-(propane-2-sulfonyl)phenyl)pyrimidine-2,4-diamine', 'compound 15b (PMID 23742252)', 'compound 15b [PMID 23742252]', '5-Chloro-N~2~-[5-Methyl-4-(Piperidin-4-Yl)-2-(Propan-2-Yloxy)phenyl]-N~4~-[2-(Propan-2-Ylsulfonyl)phenyl]pyrimidine-2,4-Diamine', '5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', '5-Chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine', '5-Chloro-N4-[2-[(1methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine;5-Chloro-N4-[2-[(1methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine', 'Ceritinib [USAN:INN]', 'C28H36ClN5O3S', 'Ceritinib[mi]', '5-chloro-N(2)-(5-methyl-4-(piperidin-4-yl)-2-((propan-2-yl)oxy)phenyl)-N(4)-(2-(propane-2-sulfonyl)phenyl)pyrimidine-2,4-diamine', '5-chloro-N(2)-{5-methyl-4-(piperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N(4)-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine', 'N-(2-((5-chloro-2-((2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)propane-2-sulfonamide', 'N-{2-[(5-chloro-2-{[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propane-2-sulfonamide', 'Zykadia (TN)', 'LDK378 Certinib', 'Ceritinib; LDK378', 'LDK378(Ceritinib)', 'CERITINIB [INN]', 'CERITINIB [JAN]', 'CERITINIB [MI]', 'CERITINIB [USAN]', 'CERITINIB [VANDF]', 'CERITINIB [WHO-DD]', 'Ceritinib (JAN/USAN/INN)', 'GTPL7397', 'SCHEMBL1014329', 'CERITINIB [ORANGE BOOK]', 'DTXCID50676118', 'EX-A187', 'L01XE28', 'VERWOWGGCGHDQE-UHFFFAOYSA-N', 'HMS3652H22', 'HMS3673I17', 'HMS3747A11', 'AMY10314', 'BCP07611', 'BDBM50436850', 'MFCD26142648', 'NSC776422', 'NSC777193', 'NSC800072', 'AKOS025396438', 'CCG-264762', 'CS-1406', 'DB09063', 'GS-6356', 'NSC-776422', 'NSC-777193', 'NSC-800072', 'SB16490', 'NCGC00351603-10', 'NCGC00351603-13', 'NCGC00351603-15', 'AC-27469', 'HY-15656', 'FT-0697208', 'NS00040660', 'S7083', 'SW219725-1', 'D10551', 'EN300-7404145', 'A852144', 'J-690011', 'Q21011233', 'Z2235802104', 'N-{2-Methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenyl-2-quinazolinyl)amino]benzamide', '4MK', '5-Chloro-N2-(2-isopropoxy-5-methyl-4-piperidin-4-yl-phenyl)-N4-[2-(propane-2-sulfonyl)-phenyl]-pyrimidine-2,4-diamine', '5-Chloro-N2-(5-methyl-4-(piperidin-4-yl)-2-((propan-2-yl)oxy)phenyl)-N4-(2-(propan-2-ylsulfonyl)phenyl)pyrimidine-2,4-diamine', '5-CHLORO-N2-(5-METHYL-4-(PIPERIDIN-4-YL)-2-(PROPAN-2-YLOXY)PHENYL)-N4-(2-(PROPANE-2- SULFONYL)PHENYL)PYRIMIDINE-2,4-DIAMINE', '5-CHLORO-N4-(2-((1-METHYLETHYL)SULFONYL)PHENYL)-N2-(5-METHYL-2-(1-METHYLETHOXY)-4- (PIPERIDIN-4-YL)PHENYL)PYRIMIDINE-2,4-DIAMINE', '5-CHLORO-N4-(2-((1-METHYLETHYL)SULFONYL)PHENYL)-N2-(5-METHYL-2-(1-METHYLETHOXY)-4-(PIPERIDIN-4-YL)PHENYL)PYRIMIDINE-2,4-DIAMINE', 'Ceritinib;5-Chloro-N2-[2-isopropoxy-5-Methyl-4-(4-piperidyl)phenyl]-N4-(2-isopropylsulfonylphenyl)pyriMidine-2,4-diaMine;Ceritinib', 'Ceritinib dihydrochloride', '1380575-43-8', 'ceritinib', 'Ceritinib dihydrochloride', '1380575-43-8']	557.222739	4.159640000000002	both	mcedrug	pluskal_fda_drugs_5005_I21_id
VOXZDWNPVJITMN-ZBRFXRBCSA-N	VOXZDWNPVJITMN	CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2O	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1CC[C@@H]2O	estradiol	['estradiol', 'beta-Estradiol', '17beta-Estradiol', '50-28-2', 'Oestradiol', 'Dihydrofolliculin', 'Estrace', 'Vivelle', 'progynon', 'Diogynets', 'Ovocyclin', 'Aquadiol', 'Climara', 'Diogyn', 'Vagifem', 'Dihydrotheelin', 'Dihydroxyestrin', 'Dimenformon', 'Divigel', 'Estraderm', 'Gynergon', 'Gynoestryl', 'Oestroglandol', 'Aerodiol', 'Corpagen', 'Estraldine', 'Estrogel', 'Estrovite', 'Femestral', 'Follicyclin', 'Ginosedol', 'Macrodiol', 'Oestergon', 'Ovahormon', 'Ovasterol', 'Ovastevol', 'Perlatanol', 'Primofol', 'Profoliol', 'Altrad', 'Bardiol', 'Evorel', 'Femogen', 'Lamdiol', 'Syndiol', 'Dihydromenformon', 'estradiol-17beta', 'cis-Estradiol', 'Estraderm TTS', 'Estroclim', 'Trocosone', 'Estring', 'Innofem', 'Menorest', 'Nordicol', 'Zumenon', 'Alora', 'Systen', '17beta-Oestradiol', 'D-Oestradiol', 'D-Estradiol', 'Progynon DH', 'Climaderm', 'Compudose', 'Dermestril', 'Estrasorb', 'Fempatch', 'Gynodiol', 'Ovocycline', 'Ovocylin', 'Encore', 'Esclim', 'Menest', 'Oesclim', 'Dihydroxyoestrin', 'SK-Estrogens', 'Progynon-DH', 'Elestrin', 'Gynestrel', 'Microdiol', 'Oestrogynal', 'Ovociclina', 'Tradelia', 'Estroclim 50', 'Evamist', 'Macrol', 'Zerella', 'Oestradiol R', 'Estring vaginal ring', 'Trial SAT', 'Theelin, dihydro-', 'Estradot', 'Menostar', 'Oestrogel', 'Compudose 200', 'Compudose 365', '17 beta-Estradiol', 'Profoliol B', '17b-Oestradiol', 'VIVELLE-DOT', 'Estradiol-17-beta', 'Estradiolum', 'Estrogen', 'Gelestra', '3,17-Epidihydroxyestratriene', 'Zesteem', 'Dihydroxyesterin', 'cis-Oestradiol', 'Estraderm TTS 50', 'Estrogens, esterified', 'NSC-9895', '17.beta.-Estradiol', 'B-Estradiol', '17b-Estradiol', 'Epiestriol 50', '17beta oestradiol', 'Estra-1,3,5(10)-triene-3,17beta-diol', 'Estradiol Anhydrous', '17-beta-estradiol', 'Estradiol-17 beta', 'Amnestrogen', 'Elestrim', 'Femanest', 'Minivelle', '3,17-Epidihydroxyoestratriene', 'Sandrena 1', '(17beta)-Estra-1,3,5(10)-triene-3,17-diol', 'Estraderm (TN)', '[3H]-estradiol', '17|A-estradiol', '17|A-Oestradiol', 'Estrogel (TN)', 'Climara (TN)', 'Divigel (TN)', 'Estrace (TN)', 'Estring (TN)', 'Innofem (TN)', 'Vagifem (TN)', 'Vivelle (TN)', '17.beta.-Oestradiol', '(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', 'CHEBI:16469', '3,17.beta.-Estradiol', '.beta.-Estradiol', '.beta.-Oestradiol', '[3H]]estradiol', 'NSC-20293', 'Estradiol 17-beta', '17-beta-oestradiol', 'IMVEXXY', 'Estradiol (Standard)', 'Estradiol, .beta.-', 'Estradiol-17.beta.', 'Estra-1,3,5(10)-triene-3,17-diol (17beta)-', 'Oestradiol-17.beta.', '17-.beta.-oestradiol', '4TI98Z838E', 'Oestra-1,3,5(10)-triene-3,17beta-diol', 'Estrasorb (TN)', '17.beta.-OH-estradiol', '17.beta.-OH-oestradiol', '17beta estradiol (E2)', 'Extrasorb', '17beta-Estra-1,3,5(10)-triene-3,17-diol', 'Estreva', 'Estrifam', 'Femtran', 'Ginedisc', 'WC3011', 'C18H24O2', 'CHEMBL135', 'GynPolar', '(17beta)-estra-1(10),2,4-triene-3,17-diol', 'Sandrena Gel', 'D-3,17.beta.-Estradiol', 'WC-3011', 'D-3,17.beta.-Oestradiol', 'Sisare Gel', 'Estra-1,3,5(10)-triene-3,17-diol, (17beta)-', 'Estrofem 2', 'MLS000069494', '3,17b-Dihydroxyestra-1,3,5(10)-triene', '(+)-3,17.beta.-Estradiol', '141290-02-0', 'Oestradiolum', 'DTXSID0020573', 'Estradiol valerate metabolite e2', 'BIJUVA COMPONENT ESTRADIOL', 'NSC9895', 'ANGELIQ COMPONENT ESTRADIOL', 'Climara Forte', 'ORIAHNN COMPONENT ESTRADIOL', 'PREFEST COMPONENT ESTRADIOL', 'Oestradiol Berco', 'Estraderm MX', 'ACTIVELLA COMPONENT ESTRADIOL', 'ESTRADIOL COMPONENT OF BIJUVA', '1,3,5-Estratriene-3,17beta-diol', 'COMBIPATCH COMPONENT ESTRADIOL', '[3H]E2', 'ESTRADIOL COMPONENT OF ANGELIQ', 'ESTRADIOL COMPONENT OF ORIAHNN', 'ESTRADIOL COMPONENT OF PREFEST', 'CLIMARA PRO COMPONENT ESTRADIOL', 'Oestradiol-17beta', 'Estrapak 50', '(8R,9S,13S,14S,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'E2', 'ESTRADIOL COMPONENT OF ACTIVELLA', 'ESTRADIOL COMPONENT OF COMBIPATCH', 'Estradiolum [INN]', 'Estradiolo [DCIT]', 'NCGC00091544-04', 'Oestradiol-17-beta', 'Estrodiolum', 'ESTRADIOL COMPONENT OF CLIMARA PRO', 'Estradiolo', 'Femestrol', 'SMR000059126', 'Estradiol-3,17beta', '17-beta-OH-estradiol', '3,17-beta-Estradiol', '3,17beta-Dihydroxy-1,3,5(10)-estratriene', '3,17beta-Dihydroxyestra-1,3,5(10)-triene', '3,17-beta-Oestradiol', 'D-3,17beta-Estradiol', 'ESTRADIOL (USP-RS)', 'ESTRADIOL [USP-RS]', '3,17.beta.-Dihydroxyestra-1,3,5(10)-triene', 'E(sub 2)', 'Methyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate.', 'Benzogynestry', 'Estropause', 'Estasorb', '(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol', '[2,4,6,7-3H]-E2', 'E 2', 'DTXCID80573', 'ESTRADIOL (USP MONOGRAPH)', 'ESTRADIOL [USP MONOGRAPH]', 'Destradiol', 'ESTRADIOL IMPURITY A (IP)', 'ESTRADIOL IMPURITY A [IP]', 'Yuvvexy', 'Zesteen', '.alpha.-Estradiol', '17-beta-OH-oestradiol', '17?-Estradiol', 'D-3,17beta-Oestradiol', 'D-3,17-beta-Estradiol', 'Estrodiolum [INN-Latin]', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-', 'D-3,17-beta-Oestradiol', 'Activella (Salt/Mix)', 'Combipatch (Salt/Mix)', 'CCRIS 280', 'component of Menrium', 'Estradiol-17 alpha', 'Climara Pro (Salt/Mix)', '3,17beta-Estradiol', '3,17-.beta.-Oestradiol', 'Estraderm TTS 100', 'HSDB 3589', '3,3,5(10)-triene', 'SR-01000075866', '17-.BETA.-Estradiol', 'EINECS 200-023-8', '1,3,5-Estratriene-3,17-beta-diol', 'oestrodiol', 'Estradiol [USP:INN:BAN]', '3,17beta-Dihydroxyestra-1,3,5-triene', '3,17beta-Dihydroxyoestra-1,3,5-triene', 'Yuvafem', 'delta-Estradiol', 'dihydro-Theelin', 'dl-estradiol', '3,17-beta-Dihydroxyoestra-1,3,5-triene', 'NSC20293', 'UNII-4TI98Z838E', 'beta -estradiol', 'delta-Oestradiol', 'Estradiol pellet', 'Estradiol,', 'TX-004HR', 'MFCD00003693', 'Vivelle Dot', 'Estra-1,3,5(10)-triene-3,17-beta-diol', 'Estradiol Vaginal', 'Estrogel HBF', 'Oestra-1,3,5(10)-triene-3,17-beta-diol', '1jgl', '1lhu', '1qkt', '1qku', '3,17-beta-Dihydroxyestra-1,3,5(10)-triene', '[3H]estradiol', '1,3,5-Estratriene-3,17.beta.-diol', '3,17-beta-Dihydroxy-1,3,5(10)-oestratriene', 'CAS-50-28-2', '17-beta-Estra-1,3,5(10)-triene-3,17-diol', '17beta-Oestra-1,3,5(10)-triene-3,17-diol', '.alpha.-Oestradiol', '17-beta-Oestra-1,3,5(10)-triene-3,17-diol', 'Estra-1,3,5(10)-triene-3,17-diol', 'Estradiol1557', 'Prestwick_207', '3,17b-Estradiol', 'Bio-E-Gel', 'Fem7', '[3H]-Estrogen', '17 ?-Estradiol', '3,17.beta.-Dihydroxyestra-1,3,5-triene', '3,17.beta.-Dihydroxyoestra-1,3,5-triene', 'CMC_11154', 'Therapeutic Estradiol', 'DOTTI', 'LYLLANA', 'Estra-25', 'Estra-50', '1,3,5,(10)-Estratrien-3,17.beta.-diol', 'SL-1100', 'Beta-estradiol (E2)', 'Estra-1,3,5(10)-triene-3,17.beta.-diol', 'Oestra-1,3,5(10)-triene-3,17.beta.-diol', 'Estradiol Gel 0.1%', 'Estradiol Vaginal Cream', '2j7x', '3,17.beta.-Dihydroxy-1,3,5(10)-estratriene', '3,17.beta.-Dihydroxy-1,3,5(10)-oestratriene', '3,3,5-triene', '[3H]17beta-estradiol', 'ESTROGEN PHENOLIC', 'ESTRADIOL [INN]', 'ESTRADIOL [JAN]', '(17?)-Estra-1,3,5(10)-triene-3,17-diol', '17.beta.-Estra-1,3,5(10)-triene-3,17-diol', 'ESTRADIOL [MI]', 'ESTRADIOL [HSDB]', 'ESTRADIOL [INCI]', '17.beta.-Oestra-1,3,5(10)-triene-3,17-diol', 'Opera_ID_1688', 'Prestwick0_000441', 'Prestwick1_000441', 'Prestwick2_000441', 'Prestwick3_000441', 'Spectrum5_002055', '17beta-estradiol (E2)', 'ESTRADIOL [VANDF]', 'alpha-estradiol (obsolete)', 'beta-Estradiol, >=98%', 'bmse000642', 'Epitope ID:136018', '(+)-3,17b-Estradiol', 'E 8875', 'EC 200-023-8', 'ESTRADIOL [WHO-DD]', 'SCHEMBL8049', 'Estradiol Transdermal System', '(+)-3,17beta-Estradiol', 'Estradiol (JAN/USP/INN)', 'Tritiated estradiol-17-beta', 'BIDD:PXR0065', 'Lopac0_000503', 'S-21400', 'BSPBio_000482', 'BSPBio_001065', 'KBioGR_000405', 'KBioGR_002269', 'KBioSS_000405', 'KBioSS_002270', 'MLS000758312', 'MLS001076331', 'MLS001424022', 'BIDD:ER0125', 'SPBio_002421', 'ESTRADIOL [GREEN BOOK]', 'BPBio1_000532', 'GTPL1012', 'GTPL1013', 'ESTRADIOL [ORANGE BOOK]', 'ESTRADIOL VAGINAL INSERTS', 'NIOSH/KG7030000', 'BDBM17292', 'HY-B0141R', 'KBio2_000405', 'KBio2_002269', 'KBio2_002973', 'KBio2_004837', 'KBio2_005541', 'KBio2_007405', 'KBio3_000769', 'KBio3_000770', 'KBio3_002749', '1a52', '1g50', '2d06', 'cMAP_000005', 'Bio1_000403', 'Bio1_000892', 'Bio1_001381', 'Bio2_000363', 'Bio2_000843', 'HMS1362E07', 'HMS1569I04', 'HMS1792E07', 'HMS1990E07', 'HMS2051C17', 'HMS2090E18', 'HMS2096I04', 'HMS2236H04', 'HMS3261F07', 'HMS3403E07', 'HMS3713I04', 'HMS3884A08', 'beta-Estradiol, analytical standard', '(8S,9S,13S,14S,17S)-13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', '17916-67-5', 'BCP08579', 'ESTRADIOL 17-BETA [VANDF]', 'HY-B0141', 'Tox21_111148', 'Tox21_202057', 'Tox21_300288', 'Tox21_500503', '1,5-Estratriene-3,17.beta.-diol', 'HB2494', 'LMST02010001', 's1709', 'Estradiol-17-beta-6,7-(sup 3)H', '[2,4,6,7-3H]-17beta-estradiol', 'AKOS015896570', 'CCG-100808', 'CS-1938', 'DB00783', 'LP00503', 'NC00058', 'SDCCGSBI-0050487.P002', 'IDI1_002118', 'SMP1_000121', 'NCGC00091544-00', 'NCGC00091544-01', 'NCGC00091544-02', 'NCGC00091544-05', 'NCGC00091544-06', 'NCGC00091544-07', 'NCGC00091544-09', 'NCGC00091544-10', 'NCGC00091544-11', 'NCGC00091544-12', 'NCGC00091544-13', 'NCGC00091544-14', 'NCGC00091544-15', 'NCGC00091544-16', 'NCGC00091544-18', 'NCGC00091544-27', 'NCGC00179321-01', 'NCGC00179321-02', 'NCGC00254177-01', 'NCGC00259606-01', 'NCGC00261188-01', '17-E', 'AC-22346', 'AS-13729', 'CPD000059126', 'Estra-1,3,5(10)-triene-3,17b-diol', 'Oestra-1,3,5(10)-triene-3,17b-diol', 'WLN: L E5 B666TTT&J E1 FQ OQ', '17 beta-Estradiol, 1mg/ml in Acetonitrile', 'Estra-1,5(10)-triene-3,17.beta.-diol', 'Estradiol, meets USP testing specifications', '3,17beta-dihydroxyestra-1,3,5(10)-trien', 'CS-0694760', 'EU-0100503', 'KG70300000', 'NS00008517', 'NS00115904', 'Oestra-1,5(10)-triene-3,17.beta.-diol', 'C00951', 'D00105', 'EN300-119518', '(17b)-Estra-1,3,5(10)-triene-3,17-diol', '13b-Methyl-1,3,5(10)-gonatriene-3,17b-ol', '17.beta.-Estra-1,5(10)-triene-3,17-diol', '17.beta.-Oestra-1,5(10)-triene-3,17-diol', 'ETHINYLESTRADIOL IMPURITY D [EP IMPURITY]', '17-beta-Estradiol 100 microg/mL in Acetonitrile', 'Q422416', 'SR-01000721892', '13beta-Methyl-1,3,5(10)-gonatriene-3,17beta-ol', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-', 'ESTRADIOL BENZOATE IMPURITY A [EP IMPURITY]', 'ESTRADIOL VALERATE IMPURITY A [EP IMPURITY]', 'Q-201503', 'SR-01000075866-1', 'SR-01000075866-4', 'SR-01000721892-3', 'BRD-K18910433-001-04-4', 'BRD-K18910433-001-43-2', 'estra-1(10),2,4-triene-3,17-diol, (17beta)-', 'Estra-1,5(10)-triene-3,17-diol, (17.beta.)-', 'Z1521553843', 'B8B5AEF5-4957-49EB-A14F-444A8212C482', 'beta-Estradiol, BioReagent, powder, suitable for cell culture', 'Estradiol, United States Pharmacopeia (USP) Reference Standard', '13.BETA.-METHYL-1,3,5(10)-GONATRIENE-3,17.BETA.-OL', 'beta-Estradiol, powder, gamma-irradiated, suitable for cell culture', 'Estra-1,3,5(10)-triene-3,17-diol, (6,7-(sup 3)H,17-beta)-', '(9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-3,17-diol', 'Estradiol, Pharmaceutical Secondary Standard; Certified Reference Material', '(13S,17S)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-beta-diol', '(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-2,4,6-triene-5,14-diol', '(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol', 'estradiol', 'Estradiol', '50-28-2']	272.17763	3.037370000000001	missing	mcedrug	pluskal_fda_drugs_5005_I21_id
NDDAHWYSQHTHNT-UHFFFAOYSA-N	NDDAHWYSQHTHNT	CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1	CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1	indapamide	['indapamide', '26807-65-8', 'Noranat', 'Veroxil', 'Tertensif', 'Lozol', 'Indaflex', 'Indamol', 'Arifon', 'Fludex', 'Bajaten', 'Ipamix', 'Tandix', 'Natrilix', 'Damide', 'Pressurai', 'Indapamida', 'Metindamide', 'Cormil', 'Indapamidum', 'Natrix', 'flupamid', 'indamide', 'Indapamidum [INN-Latin]', 'SE-1520', 'Indapamida [INN-Spanish]', '1-(4-Chloro-3-sulfamoylbenzamido)-2-methylindoline', 'Fludin', 'Lorvas', 'SE 1520', 'Indapamide (Lozol)', 'FLUBEST', 'RHC 2555', 'USV 2555', 'Benzamide, 3-(aminosulfonyl)-4-chloro-N-(2,3-dihydro-2-methyl-1H-indol-1-yl)-', '4-Chloro-N-(2-methyl-1-indolinyl)-3-sulfamoylbenzamide', 'S-1520', '4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide', 'Hypen SR', 'EINECS 248-012-7', 'NSC-757075', 'BRN 1604026', 'CHEBI:5893', 'DTXSID7044633', 'UNII-F089I0511L', 'KYD-041', '4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide', 'MFCD00079375', 'F089I0511L', 'BENZAMIDE, 4-CHLORO-N-(2-METHYL-1-INDOLINYL)-3-SULFAMOYL-', 'N-(4-Chloro-3-sulfamoylbenzamido)-2-methylindoline', '3-(Aminosulfonyl)-4-chloro-N-(2,3-dihydro-2-methyl-1H-indol-1-yl)benzamide', 'MLS000028554', 'DTXCID5024633', '26807-65-8(free base)', '5-20-06-00348 (Beilstein Handbook Reference)', 'NSC 757075', 'Indapamide [USAN:USP:INN:BAN:JAN]', 'NCGC00018172-03', 'SMR000058829', '4-CHLORO-N-(2-METHYLINDOLIN-1-YL)-3-SULFAMOYLBENZAMIDE', 'Indapamidum (INN-Latin)', 'Indapamida (INN-Spanish)', 'INDAPAMIDE (MART.)', 'INDAPAMIDE [MART.]', 'INDAPAMIDE (USP-RS)', 'INDAPAMIDE [USP-RS]', 'INDAPAMIDE (EP IMPURITY)', 'INDAPAMIDE [EP IMPURITY]', 'INDAPAMIDE (EP MONOGRAPH)', 'INDAPAMIDE [EP MONOGRAPH]', 'INDAPAMIDE (USP MONOGRAPH)', 'INDAPAMIDE [USP MONOGRAPH]', 'Indapamide (USAN:USP:INN:BAN:JAN)', 'RAC INDAPAMIDE', 'Natrix (TN)', 'Lozol (TN)', 'SR-01000003079', 'Indapamid', 'Spectrum_000917', 'INDAPAMIDE [MI]', 'Opera_ID_110', 'INDAPAMIDE [INN]', 'INDAPAMIDE [JAN]', 'Prestwick3_000220', 'Spectrum2_000980', 'Spectrum3_000467', 'Spectrum4_000017', 'Spectrum5_000866', 'INDAPAMIDE [USAN]', 'S1520', 'INDAPAMIDE [VANDF]', 'CHEMBL406', 'Indapamide (JP17/USP)', 'INDAPAMIDE [WHO-DD]', 'SCHEMBL41303', 'BSPBio_000239', 'BSPBio_002174', 'KBioGR_000393', 'KBioSS_001397', 'MLS001148152', 'MLS002222229', 'MLS006011900', 'DivK1c_000508', 'SPECTRUM1500349', 'SPBio_001019', 'BPBio1_000263', 'BR-1015 component Indapamide', 'GTPL7203', 'INDAPAMIDE [ORANGE BOOK]', 'BDBM25901', 'HMS501J10', 'KBio1_000508', 'KBio2_001397', 'KBio2_003965', 'KBio2_006533', 'KBio3_001394', 'C03BA11', 'NINDS_000508', 'HMS1920F19', 'HMS2090M16', 'HMS2091N07', 'HMS2095L21', 'HMS2231G13', 'HMS3259C14', 'HMS3369J20', 'HMS3655E06', 'HMS3712L21', 'HMS3748K05', 'Pharmakon1600-01500349', 'Indapamide 1.0 mg/ml in Methanol', 'AMY31945', 'BCP04140', 'HY-B0259', 'Tox21_110775', 'Tox21_113182', 'Tox21_302687', 'CCG-40198', 'NSC757075', 's1730', '3-(Aminosulfonyl)-4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)benzamide', 'AKOS015888148', 'Tox21_110775_1', 'AB03037', 'AC-2073', 'DB00808', 'KS-5219', 'NC00568', 'Benzamide, 3-(aminosulfonyl)-4-chloro-N-(2,3-dihydro-2-methyl-1H-indol-l-yl)-', 'IDI1_000508', 'NCGC00018172-02', 'NCGC00018172-04', 'NCGC00018172-06', 'NCGC00018172-08', 'NCGC00018172-09', 'NCGC00089727-02', 'NCGC00089727-03', 'NCGC00256884-01', 'SBI-0051415.P003', 'AB00052021', 'I0730', 'NS00000696', 'SW198686-2', 'A23574', 'D00345', 'EN300-117260', 'AB00052021-14', 'AB00052021-15', 'AB00052021_16', 'AB00052021_17', 'Indapamide, analytical standard, for drug analysis', 'J-016554', 'Q1078392', 'SR-01000003079-2', 'SR-01000003079-3', 'BRD-A95869247-001-04-6', 'BRD-A95869247-001-14-5', 'Z1501485351', 'Indapamide, British Pharmacopoeia (BP) Reference Standard', 'Indapamide, European Pharmacopoeia (EP) Reference Standard', 'Indapamide, United States Pharmacopeia (USP) Reference Standard', '3-aminosulfonyl-4-chloro-N-(2,3-dihydro-2-methyl-1H-indol-1-yl)benzamide', '4-chloro-3-aminosulphonyl-N-(2,3-dihydro2-methyl-1H-indol-1-yl)benzamide', 'Indapamide, Pharmaceutical Secondary Standard; Certified Reference Material', '3-(aminosulphonyl)-4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1--yl)benzamide', '3-(aminosulphonyl)-4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)benzamide', '4-Chloro-N-((2RS)-2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide', 'indapamide', 'Indapamide', '26807-65-8']	365.06009	1.4853600000000002	both	mcedrug	pluskal_fda_drugs_5005_I21_id
ABJKWBDEJIDSJZ-UHFFFAOYSA-N	ABJKWBDEJIDSJZ	CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12	CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12	butenafine	"['butenafine', '101828-21-1', 'Butenafina', 'Butenafinum', 'Butenafine [INN]', 'Butenafina [INN-Spanish]', 'Butenafinum [INN-Latin]', 'N-(p-tert-Butylbenzyl)-N-methyl-1-naphthalenemethylamine', '1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine', 'Mentax-TC', 'Butenafine (INN)', 'UNII-91Y494NL0X', 'CHEBI:3238', 'DTXSID7040657', '91Y494NL0X', '4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine', 'DTXCID5020657', '1-Naphthalenemethanamine, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl-', '101828-21-1 (free base)', '(4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine', 'NCGC00159511-02', '(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine', 'Butenafinum (INN-Latin)', 'Butenafina (INN-Spanish)', '4-tert-Butylbenzyl(methyl)(1-naphthalenemethyl)amine;4-tert-Butylbenzyl(methyl)(1-naphthalenemethyl)amine', '1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine', 'CAS-101828-21-1', 'Butenafine [INN:BAN]', 'SR-05000001448', 'Spectrum_001553', 'BUTENAFINE [MI]', 'SpecPlus_000920', 'BUTENAFINE [VANDF]', 'CHEMBL990', 'BUTENAFINE [WHO-DD]', 'SCHEMBL65526', 'KBioSS_002033', 'BIDD:GT0236', 'DivK1c_007016', 'N-p-tert-Butylbenzyl-N-methyl-1-naphthalenemethylamine', 'KBio1_001960', 'KBio2_002033', 'KBio2_004601', 'KBio2_007169', 'D01AE23', 'HMS2089O04', 'Tox21 111729', 'Tox21_111729', 'BDBM50436713', 'DL-101', 's5944', 'AKOS015894905', 'N-[[4-(1,1-Dimethylethyl)phenyl]methyl]-N-methyl-1-naphthalenemethanamine', 'Tox21_111729_1', 'DB01091', 'NCGC00159511-03', 'NCGC00159511-04', 'AC-13296', 'AS-13357', 'HY-114518', 'CS-0063358', 'FT-0631018', 'NS00068556', 'C08067', 'D07596', 'AB00053744-02', 'AB00053744_03', 'A854882', 'EN300-22438020', 'Q850729', 'J-000500', 'SR-05000001448-1', 'SR-05000001448-2', ""N-methyl-N-(4'-t-butylbenzyl)-1-naphthylmethylamine"", '[(4-tert-butylphenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine', '[(4-tert-butylphenyl)methyl](methyl)[(naphthalen-1-yl)methyl]amine', 'N-(4-(tert-Butyl)benzyl)-N-methyl-1-(naphthalen-1-yl)methanamine', 'N-(4-tert-butylbenzyl)-N-methyl-1-(naphthalen-1-yl)methanamine', 'N-Methyl-N-(naphthalen-1-ylmethyl)-1-(4-tert-butylphenyl)methanamine', 'Butenafine (Hydrochloride)', '101827-46-7', 'butenafine', 'Butenafine (Hydrochloride)', '101827-46-7']"	317.21435	5.1767500000000055	positive	mcedrug	pluskal_fda_drugs_5005_I21_id
UCJGJABZCDBEDK-UHFFFAOYSA-N	UCJGJABZCDBEDK	Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2	Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2	Bazedoxifene	['Bazedoxifene', '198481-32-2', 'Bazedoxifene [INN]', 'TSE-424', '1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-', 'Bazedoxifene free base', 'Q16TT9C5BK', '1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', 'CHEMBL46740', '198481-32-2 (free base)', '1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol', 'WAY 140424', 'Bazedoxifeno', '1-[4-(2-Azepan-1-yl-ethoxy)-benzyl]-2-(4-hydroxy-phenyl)-3-methyl-1H-indol-5-ol', '1H-Indol-5-ol, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-', 'UNII-Q16TT9C5BK', 'Bazedoxifeno [INN-Spanish]', '1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', 'C30H34N2O3', 'BAZEDOXIFENE [MI]', '1-[[4-[2-(AZEPAN-1-YL)ETHOXY]PHENYL]METHYL]-2-(4-HYDROXYPHENYL)-3-METHYL-INDOL-5-OL', 'BAZEDOXIFENE [VANDF]', 'SCHEMBL41935', 'BAZEDOXIFENE [WHO-DD]', 'GTPL7355', 'BAZEDOXIFENE [EMA EPAR]', 'DTXSID70173593', 'CHEBI:135947', 'UCJGJABZCDBEDK-UHFFFAOYSA-N', 'EX-A5409', 'HY-A0031', 'BDBM50099585', 'NSC823462', 'AKOS030255808', 'AK R215 COMPONENT BAZEDOXIFENE', 'AK-R215 COMPONENT BAZEDOXIFENE', 'CS-0932', 'DB06401', 'NSC-823462', 'SB19326', '1-((4-(2-Hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', 'AS-78494', 'US8815934, No. 98', 'NS00007594', 'D94589', 'AB01566901_01', 'A879977', 'EN300-20600169', 'J-012822', 'Q4875166', '1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol', '1-(P-(2-(HEXAHYDRO-1H-AZEPIN-1-YL)ETHOXY)BENZYL)-2-(P-HYDROXYPHENYL)-3-METHYLINDOL-5-OL', 'Bazedoxifene (acetate)', '198481-33-3', 'Bazedoxifene', 'Bazedoxifene (acetate)', '198481-33-3']	470.256943	4.025930000000003	both	mcedrug	pluskal_fda_drugs_5005_I21_id
OLNTVTPDXPETLC-XPWALMASSA-N	OLNTVTPDXPETLC	O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1	O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1	Ezetimibe	['Ezetimibe', '163222-33-1', 'Zetia', 'Ezetrol', 'Ezedoc', 'Sch 58235', 'SCH58235', '(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one', 'SCH-58235', '(-)-Sch 58235', 'ezetimiba', 'ezetimibum', 'C24H21F2NO3', 'UNII-EOR26LQQ24', '(3R,4S)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one', 'EOR26LQQ24', 'Ezetimibe (Standard)', 'DTXSID1044223', 'CHEBI:49040', 'HSDB 7737', 'MK0653', 'NSC-758923', 'ezetimib', 'DTXCID9024223', 'ROSZET COMPONENT EZETIMIBE', 'VYTORIN COMPONENT EZETIMIBE', 'NEXLIZET COMPONENT EZETIMIBE', 'EZETIMIBE COMPONENT OF ROSZET', 'EZETIMIBE COMPONENT OF VYTORIN', 'EZETIMIBE COMPONENT OF NEXLIZET', 'NSC 758923', '(3R,4S)-1-(p-Fluorophenyl)-3-((3S)-3-(p-fluorophenyl)-3-hydroxypropyl)-4-(p-hydroxyphenyl)-2-azetidinone', '1-(4-fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydroxypropyl]-4(S)-(4-hydroxyphenyl)-2-azetidinone', '2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, (3R,4S)-', 'EZETIMIBE (MART.)', 'EZETIMIBE [MART.]', 'EZETIMIBE (USP-RS)', 'EZETIMIBE [USP-RS]', '(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one', '2-Azetidinone, 1-(4-fluorophenyl)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-, (3R,4S)-', 'EZETIMIBE (USP MONOGRAPH)', 'EZETIMIBE [USP MONOGRAPH]', 'Zient', '(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one', 'SMR000466334', 'CAS-163222-33-1', 'Zetia (TN)', 'Ezetimibe [USAN:INN:BAN]', 'Ezetimibe)', 'MFCD00937872', 'ezetimibe anhydrate', 'Ezetimibe- Bio-X', 'NCGC00095134-01', 'Ezetimibe (Zetia)', '(3R,4S)-1-(4-Fluorophenyl)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one', '1-(4-fluorophenyl)-3(R)-(3-(4-fluorophenyl)-3(S)-hydroxypropyl)-4(S)-(4-hydroxyphenyl)-2-azetidinone', 'H56', 'Ezetimibe [USAN]', 'Ezetimibe (Zetia)?', 'MK-0653', 'EZETIMIBE [INN]', 'EZETIMIBE [JAN]', 'EZETIMIBE [MI]', 'EZETIMIBE [HSDB]', 'EZETIMIBE [VANDF]', 'EZETIMIBE [WHO-DD]', 'SCHEMBL2871', 'K-924 component Ezetimibe', 'CHEMBL1138', 'Ezetimibe (JAN/USP/INN)', '(1-(4-fluorophenyl)-(3R)-(3-(4-fluorophenyl)-(3S)-hydroxypropyl)-(4S)-(4-hydroxyphenyl)-2-azetidinone)', 'MLS000759443', 'MLS001424125', 'MLS006011921', 'GTPL6816', 'EZETIMIBE [ORANGE BOOK]', 'Ezetimibe, >=98% (HPLC)', 'C10AX09', 'EX-A795', 'OLNTVTPDXPETLC-XPWALMASSA-N', 'HMS2051K16', 'HMS2236A04', 'HMS3715D06', '(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone', '947332-80-1', 'Tox21_111443', 'BDBM50371521', 'HY-17376R', 's1655', 'AKOS005572111', 'Tox21_111443_1', 'AC-1057', 'AM84560', 'CCG-100884', 'DB00973', 'KS-1170', 'NC00134', 'NCGC00263575-01', 'NCGC00263575-07', '2-Azetidinone, 1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-, (3R-(3alpha(S*),4beta))-', 'BE164439', 'HY-17376', 'CS-0694785', 'E1449', 'NS00008042', 'D01966', 'EN300-122361', 'AB00639916-06', 'AB00639916-08', 'AB00639916_09', 'AR-270/43507897', 'Q417997', '3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one', 'BRD-K42260897-001-09-2', 'Z1541759501', '(3R,4S)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-', 'Ezetimibe, United States Pharmacopeia (USP) Reference Standard', 'Ezetimibe, Pharmaceutical Secondary Standard; Certified Reference Material', '(3R,4S)-1-(4-fluorophenyl)-3-[(3 S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one', '(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)- 3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one', '(3R,4S)-1-(4-Fluorophenyl)-3-[(S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-azetidin-2-one', '(3R,4S)-1-(p-Fluorophenyl)-3-((3S)-3-(p-fluorophenyl)-3- hydroxypropyl)-4-(p-hydroxyphenyl)-2-azetidinone', '1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone', '2-Azetidinone, 1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3- hydroxypropyl)-4-(4-hydroxyphenyl)-, (3R-(3alpha(S*),4beta))-', '2-AZETIDINONE, 1-(4-FLUOROPHENYL)-3-(3-(4-FLUOROPHENYL)-3-HYDROXYPROPYL)-4-(4-HYDROXYPHENYL)-, (3R-(3.ALPHA.(S*),4.BETA.))-', 'Ezetimibe', 'Ezetimibe', '163222-33-1']	409.14895	3.9358600000000026	both	mcedrug	pluskal_fda_drugs_5005_I22_id
MPDGHEJMBKOTSU-PMTKVOBESA-N	MPDGHEJMBKOTSU	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	18alpha-Glycyrrhetinic acid	['18alpha-Glycyrrhetinic acid', '1449-05-4', 'beta-Glycyrrhetinic acid', '18a-glycyrrhetinic acid', 'GLYCYRRHETINIC ACID', '18-Isoglycyrrhetinic acid', 'Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3beta,18alpha,20beta)-', '(3beta,18alpha,20beta)-3-Hydroxy-11-oxoolean-12-en-29-oic acid', '(18alpha)-3beta-Hydroxy-11-oxoolean-12-en-30-oic acid', 'CCRIS 3963', '18alpha-Glycyrrhetic acid', 'EINECS 215-907-9', 'NSC 35350', 'BRN 2956366', 'b-Glycyrrhetinic acid', 'Isoglycyrrhetinic acid', '3-beta-Hydroxy-11-oxo-18-alpha-olean-12-en-30-oic acid', '18-alpha-Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-', 'X6NYL2CP2E', '18 alpha-Glycyrrhetinic acid', '18-alpha-Glycyrrhetinic acid', 'SCHEMBL352147', 'CHEMBL454067', 'DTXSID20872408', 'MPDGHEJMBKOTSU-PMTKVOBESA-N', '(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid', 'BCP09996', 'HY-N0375', 'MFCD00064897', 's6456', '18alpha-Glycyrrhetinic acid, >=95%', 'AKOS016036161', 'AKOS037515811', 'CS-8150', 'LMPR0106150026', '(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid', '18(c) paragraph sign-Glycyrrhetinic acid', 'ENOXOLONE IMPURITY A [EP IMPURITY]', '1ST158619', 'S00283', 'EN300-7412762', 'NSC 35350;NSC 35350;NSC 35350', 'Z3235068248', '18alpha-Olean-12-en-30-oic acid, 3beta-hydroxy-11-oxo-', '3ss-Hydroxy-11-oxo-18a,20ss-olean-12-en-29-oic acid', '3-Hydroxy-11-oxo-(3beta,18alpha,20beta)-Olean-12-en-29-oic acid', '18alpha-Olean-12-en-30-oic acid, 3beta-hydroxy-11-oxo- (6CI,7CI,8CI)', '18alpha-Glycyrrhetinic acid;  3?-Hydroxy-11-oxo-18?,20?-olean-12-en-29-oic acid', '3beta-hydroxy-11-oxo-18alpha-olean-12-en-30-oic acid (18alpha-glycyrrhetinic acid),', '18α-Glycyrrhetinic acid', '18alpha-Glycyrrhetinic acid', '18α-Glycyrrhetinic acid', '1449-05-4']	470.33961	6.412600000000007	positive	mcedrug	pluskal_fda_drugs_5005_I22_id
JWBOIMRXGHLCPP-UHFFFAOYSA-N	JWBOIMRXGHLCPP	Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1	Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1	mitotane	"['mitotane', '53-19-0', 'Mitotan', 'Lysodren', ""o,p'-DDD"", 'Chlodithane', 'Chloditan', 'Khlodithan', 'Chlodithan', '1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane', ""o,p'-TDE"", ""2,4'-Ddd"", 'Mitotano', 'Opeprim', 'Mitotanum', 'NCI-C04933', ""2,4'-Dichlorodiphenyldichloroethane"", '1-Chloro-2-(2,2-dichloro-1-(4-chlorophenyl)ethyl)benzene', '1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene', 'CB 313', ""o,p'-Dichlorodiphenyldichloroethane"", ""2,4'-Dichlorophenyldichlorethane"", 'Benzene, 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]-', 'CB-313', 'NSC-38721', ""O,p'-ddd,o p'-tde"", '1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane', '(o,p)-DDD', '2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethane', 'NSC38721', 'NSC 38721', '2,2-Bis(2-chlorophenyl-4-chlorophenyl)-1,1-dichloroethane', '2-(o-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane', 'Mitotane (Lysodren)', '78E4J5IB5J', 'Benzene, 1-chloro-2-(2,2-dichloro-1-(4-chlorophenyl)ethyl)-', ""1,1-Dichloro-2,2-bis(2,4'-dichlorophenyl)ethane"", '1,1-Dichloro-2-(p-chlorophenyl)-2-(o-chlorophenyl)ethane', ""(2,4'-Dichlorodiphenyl)dichloroethane"", 'Ethane, 2-(o-chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloro-', 'DTXSID9020372', 'Khloditan', 'Mytotan', 'Ethane, 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)-', '2,4 inverted exclamation marka-DDD', 'ortho,para-DDD', 'MFCD00000850', 'Mitotanum [INN-Latin]', 'o,p-Tde', 'NCGC00015226-07', '1-chloro-4-[2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene', ""2,4'-DDD 10 microg/mL in Cyclohexane"", ""2,4'-DDD 100 microg/mL in Cyclohexane"", 'MITOTANE (MART.)', 'MITOTANE [MART.]', 'MITOTANE (USP-RS)', 'MITOTANE [USP-RS]', 'ortho,para DDD', 'Mitotano [INN-Spanish]', 'DTXCID30372', ""2,4'-DDD;o,p'-DDD"", 'MITOTANE (USP IMPURITY)', 'MITOTANE [USP IMPURITY]', ""2,4'-(2,2-dichloroethane-1,1-diyl)bis(chlorobenzene)"", 'MITOTANE (USP MONOGRAPH)', 'MITOTANE [USP MONOGRAPH]', 'CB313', '(+/-)-1,1-DICHLORO-2-(O-CHLOROPHENYL)-2-(P-CHLOROPHENYL)ETHANE', ""DDD, o,p'-"", 'BENZENE, 1-CHLORO-2-(2,2-DICHLORO-1-(4-CHLOROPHENYL)ETHYL)-, (+/-)-', 'CAS-53-19-0', 'Lysodren (TN)', 'SMR000326696', 'CCRIS 4397', 'HSDB 3240', 'SR-01000075751', 'EINECS 200-166-6', 'Mitotane (JAN/USP/INN)', 'BRN 2056007', 'UNII-78E4J5IB5J', 'Lisodren', 'AI3-07575', 'Prestwick_75', 'Ethane,1-dichloro-', 'Mitotane [USAN:USP:INN:BAN:JAN]', '1-chloro-2-', 'Spectrum_001959', 'MITOTANE [HSDB]', 'MITOTANE [USAN]', ""DDD-o,p'"", 'MITOTANE [INN]', 'MITOTANE [JAN]', 'o.p.-TDE', 'MITOTANE [MI]', 'MITOTANE [VANDF]', '(+-)-1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane', 'Spectrum2_000916', 'Spectrum3_000869', 'Spectrum4_000709', 'Spectrum5_002060', 'MITOTANE [WHO-DD]', 'C 3010', ""(o,p')-DDD"", 'SCHEMBL4040', 'CHEMBL1670', 'MITOTANE [EMA EPAR]', 'Lopac0_000251', 'WLN: GYGYR BG&R DG', 'BSPBio_002517', 'KBioGR_001237', 'KBioSS_002513', 'SPECTRUM330082', 'MLS001335899', 'MLS001335900', 'MLS002152914', 'MLS002153233', ""2,4-DDD;o,p'-DDD"", 'DivK1c_000703', 'SPBio_000792', 'MITOTANE [ORANGE BOOK]', 'CHEBI:6954', 'GTPL6957', 'Mitotane, >=98% (HPLC)', ""2,4'-DDD, analytical standard"", 'HMS502D05', 'KBio1_000703', 'KBio2_002505', 'KBio2_005073', 'KBio2_007641', 'KBio3_002017', 'L01XX23', 'JWBOIMRXGHLCPP-UHFFFAOYSA-N', 'NINDS_000703', 'HMS1923K19', 'HMS2091E07', 'HMS2232C16', 'HMS3260D04', 'HMS3369H10', 'HMS3655G06', 'HMS3715H07', 'HMS3869F13', 'Pharmakon1600-00330082', 'BCP11663', 'Tox21_110103', 'Tox21_302804', 'Tox21_500251', ""2, 4'-Dichlorodiphenyldichloroethane"", 'CCG-40014', 'NSC755849', 's1732', ""1,2-bis(2,4'-dichlorophenyl)ethane"", 'AKOS006028802', 'Benzene, 1-chloro-2-(2,2-dichloro-1-(4-chlorophenyl)ethyl)-, (+-)-', 'Tox21_110103_1', 'CS-1500', 'DB00648', 'LP00251', 'NSC-755849', 'SDCCGSBI-0050239.P006', 'IDI1_000703', 'NCGC00015226-02', 'NCGC00015226-03', 'NCGC00015226-04', 'NCGC00015226-05', 'NCGC00015226-06', 'NCGC00015226-08', 'NCGC00015226-09', 'NCGC00015226-10', 'NCGC00015226-11', 'NCGC00015226-12', 'NCGC00091374-01', 'NCGC00091374-02', 'NCGC00091374-03', 'NCGC00091374-04', 'NCGC00091374-05', 'NCGC00091374-06', 'NCGC00256452-01', 'NCGC00260936-01', 'AS-11690', 'HY-13690', 'NCI60_003688', 'WR-13045', 'SBI-0050239.P004', ""O,P'-DICHLORODIPHENYL-DICHLOROETHANE"", 'EU-0100251', 'FT-0605518', 'M3304', 'NS00009562', 'SW199619-3', 'EN300-37268', ""2,4 inverted exclamation marka-DDD;o,p'-DDD"", ""2,4'-DDD, PESTANAL(R), analytical standard"", 'C75491', 'D00420', 'AB00052337-09', 'AB00052337_10', 'Q417465', '1,1,-Dichloro-2,2-bis(2,4-dichlorophenyl)ethane', 'SR-01000075751-1', 'SR-01000075751-3', 'SR-01000075751-6', 'Z381079728', '1, 1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane', '1-(o-Chlorophenyl)-1-(p-chlorophenyl)-2,2-dichloroethane', 'Ethane,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)-', '1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene #', '2, 2-Bis(2-chlorophenyl-4-chlorophenyl)-1,1-dichloroethane', 'Mitotane, United States Pharmacopeia (USP) Reference Standard', '1-CHLORO-2-(2,2-DICHLORO-1-(4-CHLOROPHENYL))ETHYLBENZENE', '2(O-CHLOROPHENYL)-2-(P-CHLOROPHENYL)-1,1-DICHLOROETHANE', '1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane, analytical standard', '1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane, for diagnostic uses (cancer investigation), >=98% (HPLC)', 'mitotane', 'Mitotane', '53-19-0']"	317.953661	5.819580000000002	missing	mcedrug	pluskal_fda_drugs_5005_I22_id
PVNIIMVLHYAWGP-UHFFFAOYSA-N	PVNIIMVLHYAWGP	O=C(O)c1cnccc1	O=C(O)c1cnccc1	nicotinic acid	['nicotinic acid', 'niacin', '59-67-6', 'Pyridine-3-carboxylic acid', '3-pyridinecarboxylic acid', 'vitamin B3', '3-Carboxypyridine', 'wampocap', 'Niaspan', 'Acidum nicotinicum', 'nicolar', 'Apelagrin', 'Pellagrin', 'Akotin', 'Daskil', 'Efacin', 'Pelonin', 'Linic', 'nicamin', 'nicobid', 'nicocap', 'Enduracin', 'Nicodelmine', 'Niconacid', 'Nicotinipca', 'Pellagramin', 'Direktan', 'Nicacid', 'Nicangin', 'Peviton', 'Bionic', 'Diacin', 'Nicyl', 'Nyclin', 'Niac', 'Vitaplex N', 'Davitamon PP', 'Nico-Span', 'Tega-Span', 'Nicocidin', 'Nicocrisina', 'Niconazid', 'Nicoside', 'Nicotamin', 'Nicotene', 'Nicovasan', 'Nicovasen', 'Nipellen', 'SK-Niacin', 'Naotin', 'Niacor', 'Nicodon', 'Niconat', 'Nicosan 3', 'Nicosyl', 'Nicotil', 'Tinic', '3-Carboxylpyridine', 'Nicotine acid', 'nicotinate', 'Slo-niacin', 'NICO', '3-Picolinic acid', 'Nicotinsaure', 'Nico-400', 'Acide nicotinique', 'Pyridine-beta-carboxylic acid', 'Nicagin', 'anti-Pellagra vitamin', 'Caswell No. 598', 'PP Factor', 'Kyselina nikotinova', 'P.P. factor', 'Pellagra preventive factor', 'S115', 'Nicotinsaure [German]', 'Acido nicotinico', '3-Pyridylcarboxylic acid', 'm-Pyridinecarboxylic acid', 'Kyselina nikotinova [Czech]', 'MFCD00006391', 'niacine', 'CCRIS 1902', 'Pyridine-carboxylique-3', 'EPA Pesticide Chemical Code 056701', 'Acide nicotinique [INN-French]', 'Acido nicotinico [INN-Spanish]', 'Acidum nicotinicum [INN-Latin]', 'HSDB 3134', 'Pyridine-carboxylique-3 [French]', 'AI3-18994', 'Pyridinecarboxylic acid, 3-', 'Niacin [USP]', 'SR 4390', 'BRN 0109591', 'Niacin extended release', 'Nicotinic acid [INN]', 'NAH', 'CHEMBL573', 'beta-pyridinecarboxylic acid', 'NSC-169454', 'MLS000069603', 'Pyridine-.beta.-carboxylic acid', 'DTXSID1020932', 'CHEBI:15940', 'Niacin (USP)', '2679MF687A', 'P.P. factor-pellagra preventive factor', 'CAS-59-67-6', 'NCGC00016268-02', 'SMR000059024', '[5, 6-3H]-niacin', 'DTXCID10932', 'Niacin [USAN]', 'Nicotinicacid', 'NIO', 'Niacin (nicotinic acid)', 'SR-01000722017', 'EINECS 200-441-0', 'NIASPAN TITRATION STARTER PACK', 'NSC 169454', 'pellagra', 'Nikotinsaeure', 'Ncotnc acd', 'UNII-2679MF687A', 'preventative factor', 'antipellagra vitamin', 'Niaspan (TN)', '3-Pyridylcarboxylate', '3PyrCOOH', '[3H]nicotinic acid', 'Niacor (TN)', 'Nicotinic Acid,(S)', '[3H]-Nicotinic acid', 'Spectrum_001063', 'Nicotinic acid, Ph Eur', 'NIACIN [VANDF]', 'NIACIN [HSDB]', 'NIACIN [INCI]', 'Nicotinic acid (Niacin)', '5-pyridinecarboxylic acid', 'NIACIN [FCC]', 'NIACIN [USP-RS]', 'Opera_ID_1346', 'Prestwick0_000881', 'Prestwick1_000881', 'Prestwick2_000881', 'Prestwick3_000881', 'Pyridine-3-carbonic acid', 'Spectrum2_000006', 'Spectrum3_000515', 'Spectrum4_000965', 'Spectrum5_001287', 'VITAMIN B-3', '3-Pyridyl carboxylic acid', 'Nicotinic acid-d3(major)', 'WLN: T6NJ CVQ', '3-pyridine carboxylic acid', 'bmse000104', 'Nicotinic acid, >=98%', 'Nicotinic acid, USP grade', 'EC 200-441-0', 'SCHEMBL1433', 'NICOTINIC ACID [MI]', 'Oprea1_514398', 'VITAMIN B3 [VANDF]', 'BSPBio_000662', 'BSPBio_002069', 'KBioGR_001309', 'KBioSS_001543', 'NIACIN [ORANGE BOOK]', 'NICOTINIC ACID [JAN]', '5-22-02-00057 (Beilstein Handbook Reference)', 'Nicotinic acid (Vitamin B3)', 'BIDD:GT0644', 'DivK1c_000695', 'Nicotinic acid (JP17/INN)', 'SIMCOR COMPONENT NIACIN', 'SPECTRUM1500430', '.beta.-Pyridinecarboxylic acid', 'SPBio_000011', 'SPBio_002881', 'ADVICOR COMPONENT NIACIN', 'NIACIN [USP MONOGRAPH]', 'NICOTINIC ACID [VANDF]', 'BPBio1_000730', 'GTPL1588', 'GTPL1594', 'NICOTINIC ACID [MART.]', 'NICOTINIC ACID [WHO-DD]', 'NICOTINIC ACID [WHO-IP]', 'BDBM23515', 'HMS502C17', 'KBio1_000695', 'KBio2_001543', 'KBio2_004111', 'KBio2_006679', 'KBio3_001569', 'ABT-919', 'NIACIN COMPONENT OF SIMCOR', 'NICOTINIC ACID [EMA EPAR]', 'NINDS_000695', 'HMS1570B04', 'HMS1920P17', 'HMS2091H22', 'HMS2097B04', 'HMS2236A05', 'HMS3259K21', 'HMS3371E07', 'HMS3655K08', 'HMS3714B04', 'NIACIN COMPONENT OF ADVICOR', 'Pharmakon1600-01500430', 'Nicotinic acid, analytical standard', 'BCP16301', 'HY-B0143', 'STR00112', 'Tox21_110337', 'Tox21_201420', 'Tox21_302904', 'AC8691', 'CCG-38340', 'NICOTINIC ACID [EP IMPURITY]', 'Nicotinic acid, for synthesis, 99%', 'NSC169454', 'NSC757241', 's1744', 'NICOTINIC ACID [EP MONOGRAPH]', 'AKOS000118980', 'Nicotinic acid, >=99.5% (HPLC)', 'Tox21_110337_1', 'AM81316', 'CS-1946', 'DB00627', 'NC00524', 'Nicotinic Acid 1.0 mg/ml in Methanol', 'NSC-757241', 'PS-4255', 'SDCCGMLS-0066610.P001', 'IDI1_000695', 'NCGC00016268-01', 'NCGC00016268-03', 'NCGC00016268-04', 'NCGC00016268-05', 'NCGC00016268-08', 'NCGC00016268-09', 'NCGC00016268-13', 'NCGC00094734-01', 'NCGC00094734-02', 'NCGC00256537-01', 'NCGC00258971-01', 'AC-22484', 'ACIDUM NICOTINICUM [WHO-IP LATIN]', 'BP-21419', 'NCI60_001041', 'Nicotinic acid, NIST(R) SRM(R) 148', 'Nicotinic acid, plant cell culture tested', 'SY011111', 'SBI-0051456.P003', 'Nicotinic Acid [Matrix for MALDI-TOF/MS]', 'AB00052050', 'N0082', 'N1103', 'Nicotinic acid 10 microg/mL in Acetonitrile', 'Nicotinic acid, purum, >=99.0% (HPLC)', 'NS00003500', 'SW197229-3', 'EN300-16693', 'C00253', 'D00049', 'Nicotinic acid, SAJ special grade, >=99.5%', 'AB00052050-13', 'AB00052050_14', 'AB00052050_15', 'Nicotinic acid, meets USP testing specifications', 'AC-907/25014105', 'L001199', 'METHYL NICOTINATE IMPURITY A [EP IMPURITY]', 'Nicotinic acid, Vetec(TM) reagent grade, >=98%', 'Q134658', 'J-523605', 'SR-01000722017-2', 'SR-01000722017-3', 'SR-01000722017-4', 'Z56755709', '3DDB011E-F3A6-45B6-A2D2-77B2A6E8936E', 'F2191-0082', 'Niacin, United States Pharmacopeia (USP) Reference Standard', 'Nicotinic acid, certified reference material, TraceCERT(R)', 'Nicotinic acid, European Pharmacopoeia (EP) Reference Standard', 'Nicotinic acid, matrix substance for MALDI-MS, >=99.5% (HPLC)', 'InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9', 'Nicotinic acid, for inorganic trace analysis, >=99.999% (metals basis)', 'Niacin (Nicotinic Acid), Pharmaceutical Secondary Standard; Certified Reference Material', '101113-41-1', 'Nicotinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=98%', 'nicotinic acid', 'Niacin', '59-67-6']	123.032028	0.7250899999999999	positive	mcedrug	pluskal_fda_drugs_5005_I22_id
PUXBGTOOZJQSKH-UHFFFAOYSA-N	PUXBGTOOZJQSKH	CC(C(=O)O)c1cc2c(cc1)c1c(ccc(Cl)c1)[nH]2	CC(C(=O)O)c1cc2c(cc1)c1c(ccc(Cl)c1)[nH]2	carprofen	['carprofen', '53716-49-7', '2-(6-Chloro-9H-carbazol-2-yl)propanoic acid', 'Rimadyl', 'Imadyl', 'Ridamyl', 'Carprofeno', 'Carprofene', 'Carprofenum', '6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid', 'Carprodyl', 'Carprofene [INN-French]', 'Carprofenum [INN-Latin]', 'Carprofeno [INN-Spanish]', '6-Chloro-alpha-methylcarbazole-2-acetic acid', 'Ro 20-5720/000', 'Carpaquin', 'Norocarp', '52263-47-5', 'Ro 20-5720', 'MFCD00079028', 'CCRIS 3507', 'C 5720', 'rac Carprofen', '(+-)-6-Chloro-alpha-methylcarbazole-2-acetic acid', 'UNII-FFL0D546HO', 'Carprofen for veterinary use', 'EINECS 258-712-4', 'FFL0D546HO', 'NSC 297935', 'NSC-297935', '2-(6-Chloro-9H-carbazol-2-yl)-propionic acid', 'BRN 0487098', 'DTXSID1045871', '(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid', 'CHEBI:364453', 'Ro-20-5720/000', 'CHEMBL1316', 'Ro-205720000', 'DTXCID9025871', 'Carprofen [USAN:USP:INN:BAN]', '(+-)-6-Chlor-alpha-methyl-2-carbazolessigsaeure', '5-22-03-00391 (Beilstein Handbook Reference)', 'NSC297935', '9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-', 'NCGC00094937-01', 'Carprofeno [Spanish]', '9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-alpha-METHYL-, (+-)-', 'Carprofene (INN-French)', 'Carprofenum (INN-Latin)', 'Carprofeno (INN-Spanish)', 'CARPROFEN (MART.)', 'CARPROFEN [MART.]', 'CARPROFEN (USP-RS)', 'CARPROFEN [USP-RS]', '(+/-)-6-Chloro-alpha-methylcarbazole-2-acetic acid', '(R)-alpha-Methyl-6-chloro-9H-carbazole-2-acetic acid', '(S)-alpha-Methyl-6-chloro-9H-carbazole-2-acetic acid', '(.+-.)-6-Chloro-.alpha.-methylcarbazole-2-acetic acid', 'CARPROFEN (USP IMPURITY)', 'CARPROFEN [USP IMPURITY]', 'CARPROFEN (USP MONOGRAPH)', 'CARPROFEN [USP MONOGRAPH]', 'Carprofen (USAN:USP:INN:BAN)', 'SMR000718633', 'Rimadyl (TN)', 'CAS-53716-49-7', 'SR-01000837515', 'CARPROFEN FOR VETERINARY USE (EP MONOGRAPH)', 'CARPROFEN FOR VETERINARY USE [EP MONOGRAPH]', 'Carprieve', 'Carprovet', 'Levafen', 'Quellin', 'RimadylCaplets', 'RimadylSterile', 'Vetprofen', 'Rovera', 'OstiFen', 'Rimadyl Caplets', 'Carprofen; (2RS)-2-(6-Chloro-9H-carbazol-2-yl)propanoic acid', 'carprofen flavored', 'Carprofen Tablets', 'Carprieve Injection', 'Carprofen Injection', 'MOVODYL', 'Ro-20-5720', 'Carprofen (USP/INN)', 'CARPROFEN [INN]', 'CARPROFEN [MI]', 'Rimadyl Chewable Tablets', 'CARPROFEN [USAN]', 'Spectrum2_001236', 'Spectrum3_000939', 'Spectrum4_001038', 'Spectrum5_001802', 'CARPROFEN [VANDF]', 'Carprieve Chewable Tablets', 'Carprofen Chewable Tablets', 'Carprofen Flavored Tablets', 'C-5720', 'CARPROFEN [WHO-DD]', 'SCHEMBL3909', 'KBioGR_001595', 'TRUPROFEN FLAVORED TAB', 'MLS001201778', 'MLS001306441', 'SPECTRUM1502006', 'SPBio_001112', 'CARPROFEN [GREEN BOOK]', 'GTPL7141', 'CARPROFEN [ORANGE BOOK]', '(+/-)-6-Chloro-.alpha.-methylcarbazole-2-acetic acid', 'Carprofen, >=97% (HPLC)', 'Carprofen Caplets, Novox Caplets', 'KBio3_001978', 'HMS1921D04', 'HMS2092B16', 'HMS2234P15', 'HMS3652E20', 'HMS3715F09', 'HMS3748C07', 'HMS3885F07', 'Pharmakon1600-01502006', 'Rimadyl Sterile Injectable Solution', 'HY-B1227', 'Tox21_111363', '9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-, (.+-.)-', 'BDBM50097346', 'Carprofen Sterile Injectable Solution', 'CCG-39146', 'NSC758154', '9H-Carbazole-2-acetic acid, (-)-', 'AKOS005530663', 'Tox21_111363_1', 'AC-1266', 'CS-4875', 'DB00821', 'KS-1163', 'NSC-758154', 'NCGC00094937-02', 'NCGC00094937-04', 'NCGC00094937-05', '9H-Carbazole-2-acetic acid, (.+-.)-', 'SY052509', 'Carprofen 1000 microg/mL in Acetonitrile', 'SBI-0052885.P002', 'C2701', 'FT-0602833', 'FT-0664393', 'FT-0664394', 'FT-0664395', 'NS00008183', 'S4136', 'SW199610-3', '6-chloro-alpha-methyl-carbazole-2-acetic acid', 'Carprofen, VETRANAL(TM), analytical standard', 'C18364', 'D03410', 'D70911', 'EN300-120629', '2-(6-chloranyl-9H-carbazol-2-yl)propanoic acid', 'AB00876263_06', 'AB00876263_07', 'A829748', 'Q905755', '(+/-)-6-Chloro-alpha-methylcarbazole-2-aceticacid', '(RS)-2-(6-Chloro-9H-carbazol-2-yl)propanoic acid', 'SR-01000837515-2', 'SR-01000837515-3', 'BRD-A17411484-001-05-1', 'Z1530425063', '2-(6-Chloro-9H-carbazol-2-yl)-propionic acid(carprofen)', 'Carprofen, European Pharmacopoeia (EP) Reference Standard', '9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-, (-)-', 'Carprofen, United States Pharmacopeia (USP) Reference Standard', '9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-alpha-METHYL, (+/-)-', '9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-.ALPHA.-METHYL, (+/-)-', 'Carprofen, Pharmaceutical Secondary Standard; Certified Reference Material', 'Carprofen for system suitability, European Pharmacopoeia (EP) Reference Standard', 'carprofen', 'Carprofen', '53716-49-7']	273.055656	3.251050000000001	missing	mcedrug	pluskal_fda_drugs_5005_I22_id
LUALIOATIOESLM-UHFFFAOYSA-N	LUALIOATIOESLM	N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1	N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1	periciazine	['periciazine', 'PERICYAZINE', 'Propericiazine', '2622-26-6', 'propericyazine', 'Neuleptil', 'Piperocyanomazine', 'Nemactil', 'Neulactil', 'Periciazinum', 'Aolept', 'Periciazina', 'Periciazine [INN]', 'Bayer 1409', '10-(3-(4-Hydroxypiperidino)propyl)phenothiazine-2-carbonitrile', 'RP 8909', '2-Cyano-10-(3-(4-hydroxy-1-piperidyl)propyl)phenothiazine', 'SKF 20,716', '6909 RP', 'IC 6002', 'RP 8908', 'WH 7508', '2-Cyano-10-(3-(4-hydroxypiperidino)propyl)phenothiazine', 'Propericiazine (JAN)', 'F.I. 6145', 'SKF 20716', 'Propericiazine;RP 8909', 'Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine', 'NSC-758641', 'RP-8909', '10-(3-(4-Hydroxypiperidin-1-yl)propyl)-10H-phenothiazine-2-carbonitrile', 'CHEMBL251940', '4-Piperidinol, 1-(3-(2-cyano-10-phenothiazinyl)propyl)-', 'DTXSID5045910', 'CHEBI:31981', '10-[3-(4-hydroxypiperidin-1-yl)propyl]phenothiazine-2-carbonitrile', '10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile', 'SKF-20716', '3405M6FD73', 'NCGC00095086-01', 'PROPERICIAZINE [JAN]', 'Periciazinum [INN-Latin]', 'Periciazina [INN-Spanish]', '2-cyano-10-[3-(4-hydroxypiperidino)propyl]phenothiazine', 'Nelactil', 'Phenothiazine-2-carbonitrile, 10-(3-(4-hydroxypiperidino)propyl)-', 'Phenothiazine-2-carbonitrile, 10-[3-(4-hydroxypiperidino)propyl]-', 'Neuleptil (TN)', 'EINECS 220-071-3', 'BRN 0576739', 'Periciazin', 'Properazine', 'UNII-3405M6FD73', 'Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine [French]', '10H-Phenothiazine-2-carbonitrile, 10-[3-(4-hydroxy-1-piperidinyl)propyl]-', 'Spectrum_001614', 'starbld0016671', 'PERICYAZINE [MI]', 'Spectrum2_001604', 'Spectrum3_000748', 'Spectrum4_000210', 'Spectrum5_001747', '10-[3-(4-Hydroxy-1-piperidinyl)propyl]-10H-phenothiazine-2-carbonitrile', 'PERICYAZINE [MART.]', 'BSPBio_002336', 'KBioGR_000819', 'KBioSS_002094', 'PERICIAZINE [WHO-DD]', 'DivK1c_000874', 'SCHEMBL148422', 'SPECTRUM1503936', 'SPBio_001607', 'GTPL9216', 'DTXCID3025910', 'HMS502L16', 'KBio1_000874', 'KBio2_002094', 'KBio2_004662', 'KBio2_007230', 'KBio3_001556', 'NINDS_000874', 'HMS1922M18', 'Pharmakon1600-01503936', 'Tox21_111417', 'BDBM50346422', 'CCG-39062', 'NSC758641', 'AKOS030527553', 'DB01608', 'NSC 758641', 'RP 8909SKF 20716', 'IDI1_000874', 'NCGC00095086-02', 'NCGC00095086-03', 'NCGC00095086-04', 'HY-14263', 'MS-25843', 'CAS-2622-26-6', 'SBI-0051867.P002', 'CS-0002963', 'NS00003873', 'D01485', 'F77808', 'EN300-18531251', 'SR-01000872777', 'Q2622907', 'SR-01000872777-1', 'BRD-K89669299-001-02-7', '10-[3-(4-Hydroxy-1-piperidinyl)propyl]-10H-phenothiazine-2-carbonitrile #', 'periciazine', 'Pericyazine', '2622-26-6']	365.156183	2.975830000000002	positive	mcedrug	pluskal_fda_drugs_5005_I22_id
CAHKINHBCWCHCF-JTQLQIEISA-N	CAHKINHBCWCHCF	CC(=O)NC(Cc1ccc(O)cc1)C(=O)O	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	N-Acetyl-L-tyrosine	['N-Acetyl-L-tyrosine', '537-55-3', 'Ac-Tyr-OH', 'N-Acetyltyrosine', 'N-Acetyl-tyrosine', 'Acetyl tyrosine', 'ACETYL-L-TYROSINE', 'L-Tyrosine, N-acetyl-', 'L-N-Acetyltyrosine', 'n-acetyltyrosin', 'Melanowhite-A', 'Tyrosine, N-acetyl-', '(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid', 'CHEMBL65543', 'DA8G610ZO5', 'DTXSID7046045', 'CHEBI:21563', '(S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid', 'MFCD00037190', '(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoic acid', 'N-Acetyltyrosine (N-Acetyl-L-Tyrosine)', 'NCGC00159393-02', 'NCGC00159393-03', 'DTXCID5026045', '(+)-(2s)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid', 'CAS-537-55-3', 'N-Aceyl-L-tyrosine', 'L-Tyrosine, acetyl-', 'Tyrosine, N-acetyl-, L-', 'N-Acetyltyrosine (VAN)', 'UNII-DA8G610ZO5', 'NSC-10853', 'N-acetyl tyrosine', 'EINECS 208-671-3', 'NSC 10853', 'L-N-acetyl-Tyrosine', 'TANOGEN HB', 'TYR-EXCEL', 'ACETYL L-TYROSINE', 'N-Acetyl-L-Tyrosine,(S)', 'L-TYROSINE, N-ACETYL', 'SCHEMBL321220', 'ACETYL TYROSINE [INCI]', '(2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid', 'N-ACETYLTYROSIN [WHO-DD]', 'Tox21_111630', 'AC7826', 'BDBM50043802', 's6316', 'AKOS010396311', 'AKOS015841008', 'N-ACETYL-L-TYROSINE [USP-RS]', 'N-Acetyl-L-tyrosine, >99% (TLC)', 'Tox21_111630_1', 'AM82306', 'CS-W013098', 'DB11102', 'HY-W012382', 'N-ACETYLTYROSINE [EP MONOGRAPH]', 'AC-13390', 'DS-15166', 'EN300-302679', '(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoate', '(S)-2-acetamido-3-(4-hydroxyphenyl)propanoicacid', 'A829762', 'J-300276', 'N-Acetyl-L-tyrosine 100 microg/mL in Acetonitrile', 'Q-201443', 'A53EE723-A216-4295-8ABE-C8C9EE26BBFC', 'Q27109405', '(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionic acid', '2-(S)-acetylamino-3-(4-hydroxy-phenyl)-propionic acid', 'Z756442196', 'N-Acetyltyrosine, European Pharmacopoeia (EP) Reference Standard', 'N-Acetyl-L-tyrosine, United States Pharmacopeia (USP) Reference Standard', 'N-Acetyl-L-tyrosine, Pharmaceutical Secondary Standard; Certified Reference Material', '3NF', 'N-Acetyl-L-tyrosine', 'N-Acetyl-L-tyrosine', '537-55-3']	223.084458	0.0068799999999997	both	mcedrug	pluskal_fda_drugs_5005_I22_id
UQGKUQLKSCSZGY-UHFFFAOYSA-N	UQGKUQLKSCSZGY	CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	Olmesartan medoxomil	"['Olmesartan medoxomil', '144689-63-4', 'Benicar', 'Olmetec', 'CS-866', 'Cs 866', 'Olsertain', 'UNII-6M97XTV3HD', '6M97XTV3HD', 'NSC-758924', 'DTXSID9045924', 'Olmesartan-d4Medoxomil', ""1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester"", 'Olmesartan medoxomil (Standard)', '(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate', 'DTXCID7025924', 'NSC 758924', 'NCGC00095136-01', 'AZOR COMPONENT OLMESARTAN MEDOXOMIL', 'OLMESARTAN MEDOXOMIL COMPONENT OF AZOR', 'TRIBENZOR COMPONENT OLMESARTAN MEDOXOMIL', 'BENICAR HCT COMPONENT OLMESARTAN MEDOXOMIL', 'OLMESARTAN MEDOXOMIL COMPONENT OF TRIBENZOR', ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)Methyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)Methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-iMidazole-5-carboxylate"", ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate"", 'OLMESARTAN MEDOXOMIL COMPONENT OF BENICAR HCT', 'Benevas', 'Olvance', 'OLMESARTAN MEDOXOMIL (MART.)', 'OLMESARTAN MEDOXOMIL [MART.]', 'OLMESARTAN MEDOXOMIL (USP-RS)', 'OLMESARTAN MEDOXOMIL [USP-RS]', 'C29H30N6O6', ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(2H-tetrazol-5-yl)biphenyl-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate"", 'Benicar (TN)', 'Olmetec (TN)', 'OLMESARTAN MEDOXOMIL (EP MONOGRAPH)', 'OLMESARTAN MEDOXOMIL [EP MONOGRAPH]', 'OLMESARTAN MEDOXOMIL (USP MONOGRAPH)', 'OLMESARTAN MEDOXOMIL [USP MONOGRAPH]', 'Medoxomil, Olmesartan', 'CS866', 'SR-05000001987', 'votume', 'Openvas', 'CS-866DM', 'CS-866RN', 'Olmesartanmedoxomil', 'olmesartan-medoxomil', 'Olmesartan medoxomil [USAN:INN:BAN]', 'KS-1182', 'Olmesartan (medoxomil)', 'Spectrum_001944', 'Spectrum2_000506', 'Spectrum3_001676', 'Spectrum4_000740', 'Spectrum5_001556', 'SCHEMBL16403', 'BSPBio_003491', 'GTPL591', 'KBioGR_001040', 'KBioSS_002498', ""1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl) (1,1'-biphenyl)-4-yl)methyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl) methyl ester"", ""1H-imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-,(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester"", 'MLS006010109', 'SPECTRUM1505205', 'SPBio_000431', 'Olmesartan medoxomil (Benicar)', 'CHEMBL1200692', 'CHEBI:31932', 'KBio2_002490', 'KBio2_005058', 'KBio2_007626', 'KBio3_002711', 'UQGKUQLKSCSZGY-UHFFFAOYSA-N', 'HMS1922L15', 'HMS2089K18', 'HMS2093K16', 'HMS3651E13', 'HMS3715N09', 'HMS3743O09', 'Olmesartan medoxomil (JP17/USP)', 'OLMESARTAN MEDOXOMIL [INN]', 'OLMESARTAN MEDOXOMIL [JAN]', 'Pharmakon1600-01505205', 'OLMESARTAN MEDOXOMIL [USAN]', 'AMY22222', 'BCP05214', 'OLMESARTAN MEDOXOMIL [VANDF]', 'Tox21_111445', 'BDBM50442892', 'CCG-39596', 'HY-17005R', 'MFCD00944911', 'NSC758924', 's1604', 'OLMESARTAN MEDOXOMIL [WHO-DD]', 'AKOS015894907', 'AKOS015914772', 'AC-1601', 'BCP9000555', 'CCG-221184', 'CS-0577', 'Olmesartan medoxomil, >=98% (HPLC)', 'SB19327', 'NCGC00095136-02', 'NCGC00095136-03', 'NCGC00095136-09', ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate"", 'HY-17005', 'OLMESARTAN MEDOXOMIL [ORANGE BOOK]', 'SMR002203616', 'SBI-0206741.P001', '1ST158406', 'CAS-144689-63-4', 'CS-0694888', 'FT-0601603', 'NS00008255', 'O0510', 'SW199650-2', 'D01204', 'EN300-122375', 'AB01275443-01', 'AB01275443_02', 'AB01275443_03', 'A808260', 'L001061', 'J-501595', 'SR-05000001987-1', 'SR-05000001987-2', 'BRD-K78485176-001-02-9', 'BRD-K78485176-001-03-7', 'Q27888058', 'Z1541759904', 'Olmesartan medoxomil, European Pharmacopoeia (EP) Reference Standard', 'Olmesartan medoxomil, United States Pharmacopeia (USP) Reference Standard', 'Olmesartan medoxomil for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Olmesartan Medoxomil, Pharmaceutical Secondary Standard; Certified Reference Material', '(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 5-(2-oxidanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate', ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-i midazole-5-carboxylate"", ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1h-imidazole-5-carboxylate"", ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl]-4-(2-hydroxypr"", ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazole-5-carboxylate"", ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(2-hydroxy-2-propanyl)-2-propyl-1-[[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl]-1H-imidazole-5-carboxylate"", ""(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate"", ""(5-Methyl-2-oxo-1,3-dioxolen-4-yl)methyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]imidazole-5-carboxylate"", '(5-Methyl-2-oxo-1,3-dioxolen-4-yl)methyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-{4-[2-(tetrazol-5-yl)phenyl]phenyl}methylimidazole-5-carboxylate', '(5-Methyl-2-oxo-1,3-dioxolen-4yl)methyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-{4-[2-(tetrazol-5-yl)phenyl]phenyl}methylimidazole-5-carboxylate', ""(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylate"", ""1H-IMIDAZOLE-5-CARBOXYLIC ACID, 4-(1-HYDROXY-1-METHYLETHYL)-2-PROPYL-1-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-, (5-METHYL-2-OXO-1,3- DIOXOL-4-YL)METHYL ESTER"", ""5-(1-HYDROXY-1-METHYLETHYL)-2-PROPYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-IMIDAZOLE-4-CARBOXYLIC ACID 5-METHYL-2-OXO-[1,3]DIOXOL-4-YLMETHYL ESTER"", '5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-imidazolecarboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester', '5-Methyl-2-oxo-1,3-dioxolen-4-yl)methoxy-4-(1-hydroxy-1-methylethyl)-2-propyl-1-(4-(2-(tetrazol-5-yl)phenyl)phenyl)methylimidazol-5-carboxylate-T287346', ""Olmesartan medoxomil|4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-Imidazole-5-carboxylic acid-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester"", 'Olmesartan medoxomil', 'Olmesartan medoxomil', '144689-63-4']"	558.222683	3.9816100000000025	both	mcedrug	pluskal_fda_drugs_5005_I22_id
SUPKOOSCJHTBAH-UHFFFAOYSA-N	SUPKOOSCJHTBAH	Nc1c2ncn(CCOCP(=O)(O)O)c2ncn1	Nc1c2ncn(CCOCP(=O)(O)O)c2ncn1	ADEFOVIR	['ADEFOVIR', '106941-25-7', 'PMEA', '((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonic acid', '9-(2-Phosphonylmethoxyethyl)adenine', 'GS 0393', 'GS-0393', '9-(2-(Phosphonomethoxy)ethyl)adenine', 'GS 393', 'DRG-0156', 'N-(2-Phosphonylmethoxyethyl)adenine', '{[2-(6-Amino-9h-Purin-9-Yl)ethoxy]methyl}phosphonic Acid', 'HSDB 8079', 'UNII-6GQP90I798', '2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid', 'BRN 3561094', 'DTXSID6046214', '6GQP90I798', '9-(2-phosphonomethoxyethyl)adenine', 'N-(2-Phophonomethoxyethyl-2,6-diaminopurine)', 'MFCD00866943', 'CHEMBL484', 'Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-', 'CHEBI:2469', 'DTXCID4026214', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)-', '106941-25-7 (free acid)', '9-[2-(phosphonomethoxy)ethyl]adenine', '(2-(6-amino-9H-purin-9-yl)ethoxy)methylphosphonic acid', 'NCGC00160539-01', '[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic Acid', 'ADEFOVIR (MART.)', 'ADEFOVIR [MART.]', '9-[2-phosphonomethoxyethyl]adenine', '9-PMEA', '[2-(6-amino-9H-purin-9-yl)ethoxy]methylphosphonic acid', 'Adefovir [USAN:INN:BAN]', 'Adefovirum', 'adefovir(1-)', 'Phosphonylmethoxyethyl-a', 'ADEFOVIR [USAN]', 'Adefovir (USAN/INN)', 'ADEFOVIR [INN]', 'P-[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid', 'ADEFOVIR [MI]', 'ADEFOVIR [VANDF]', 'AMD3100 and PMEA', 'ADEFOVIR [WHO-DD]', 'SCHEMBL49373', 'Adefovir, >=98% (HPLC)', 'J05AF08', 'CHEBI:134512', 'SUPKOOSCJHTBAH-UHFFFAOYSA-N', 'BCP22955', 'HY-B1826', '9-(2-Phosphorylmethoxyethyl)adenine', 'Tox21_111882', 'AC-012', 'BDBM50001103', 'GS-393', 's5068', '9-[(2-phosphonylmethoxy)ethyl]adenine', 'AKOS005259246', 'DB13868', 'KS-5018', 'NCGC00160539-02', 'BA166179', 'SY015278', 'CAS-106941-25-7', 'CS-0013877', 'FT-0601785', 'NS00001232', '9-[3-(Phosphonomethoxy)ethyl]adenine (PMEA)', 'D02768', 'EN300-6733813', 'A801540', 'Q353551', 'SR-01000945034', 'Q-200594', 'SR-01000945034-1', 'PMEA, GS-393, 9-(2-Phosphonylmethoxyethyl)adenine', '[2-(6-Amino-purin-9-yl)-ethoxymethyl]-phosphonic acid', 'Z1741977297', 'Phosphonic acid, ((2-6-amino-9H-purin-9-YL)ethoxy)methyl', '((2-(6-Amino-9H-purin-9-yl)ethoxy)-methyl)phosphonic acid', '(PMEA)[2-(6-Amino-purin-9-yl)-ethoxymethyl]-phosphonic acid', '[2-(6-Amino-purin-9-yl)-ethoxymethyl]-phosphonic acid(PMEA)', 'hydrogen {[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonate', 'P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-phosphonic acid', '((2-6-amino-9H-purin-9-yl) ethoxy) methyl)- phosphonic acid.', '5HG', 'P-[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid, 9-(2-phosphonylmethoxyethyl)adenine', 'ADEFOVIR', 'Adefovir', '106941-25-7']	273.06269	-1.2487300000000006	both	mcedrug	pluskal_fda_drugs_5005_J3_id
YIBOMRUWOWDFLG-ONEGZZNKSA-N	YIBOMRUWOWDFLG	Cc1cc(C=CC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1	Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1	Rilpivirine	['Rilpivirine', '500287-72-9', 'TMC278', 'Edurant', 'Rilpivirine free base', 'R278474', 'TMC 278', 'Rilpivirina', 'TMC-278', 'R 278474', 'UNII-FI96A8X663', 'CHEBI:68606', 'HSDB 8153', 'FI96A8X663', '(E)-4-(4-(4-(2-cyanovinyl)-2,6-dimethylphenylamino)pyrimidin-2-ylamino)benzonitrile', 'Rilpivirine Z-Isomer HCl', '4-{[4-({4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenyl}amino)pyrimidin-2-Yl]amino}benzonitrile', '4-{[4-({4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile', 'DTXSID10198189', 'R-278474', '500287-72-9 (free base)', 'CABENUVA COMPONENT RILPIVIRINE', '4-[[4-[[4-[(E)-2-Cyanoethenyl]-2,6-dimethyl-phenyl]amino]pyrimidin-2-yl]amino]benzonitrile', 'DB08864', 'RILPIVIRINE COMPONENT OF CABENUVA', 'Rilpivirine(R 278474, TMC 278)', '(E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile', 'RILPIVIRINE (MART.)', 'RILPIVIRINE [MART.]', '4-((4-((4-((1E)-2-Cyanoethenyl)-2,6-dimethylphenyl)amino)-2-pyrimidinyl)amino)benzonitrile', 'Benzonitrile, 4-((4-((4-((1E)-2-cyanoethenyl)-2,6-dimethylphenyl)amino)-2-pyrimidinyl)amino)-', 'Rilpivirine [INN]', 'Rilpivirine [USAN:INN]', 'rilpivirinum', '4-((4-((4-((E)-2-cyanoethenyl)-2,6-dimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile', '4-((4-((4-((E)-2-cyanovinyl)-2,6-dimethylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile', '4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile', 'Edurant(TM)', '4-((4-((4-((1E)-2-CYANOETHENYL)-2,6-DIMETHYLPHENYL)AMINO)PYRIMIDIN-2-YL)AMINO)BENZONITRILE', '4-[[4-[[4-[(1E)-2-Cyanoethenyl]-2,6-dimethylphenyl]amino]-2-pyrimidinyl]amino]benzonitrile', '4-{[4-({4-[(1E)-2-Cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile', 'T27', 'RILPIVIRINE [MI]', 'RILPIVIRINE [JAN]', 'RILPIVIRINE [USAN]', 'RILPIVIRINE [VANDF]', 'RILPIVIRINE [WHO-DD]', 'SCHEMBL384696', 'SCHEMBL385113', 'Rilpivirine (JAN/USAN/INN)', 'CHEMBL175691', 'GTPL11387', 'DTXCID90120680', 'EX-A245', 'J05AG05', 'RILPIVIRINE [ORANGE BOOK]', 'YIBOMRUWOWDFLG-ONEGZZNKSA-N', 'BDBM222178', 'BCP03563', 'MFCD11046372', 's7303', 'AKOS015901680', 'BCP9000016', 'CCG-268241', 'CS-0440', 'KE-0036', 'R278474;TMC278', '4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile', 'NCGC00319175-03', 'NCGC00319175-08', 'AC-30619', 'HY-10574', 'BCP0726000192', 'SW220232-1', 'D09720', 'A827939', 'EN300-21682062', 'Q421547', 'W-202888', '4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyrimidinyl]amino]benzonitrile', '4-{4-[4-((E)-2-Cyano-vinyl)-2,6-dimethyl-phenylamino]-pyrimidin-2-ylamino}-benzonitrile', '4-[[4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]pyrimidin-2-yl]amino]benzenecarbonitrile', '4-{[4-({4-[(1E)-2-cyanoeth-1-en-1-yl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile', 'BENZONITRILE, 4-((4-((4-((1E)-2-CYANOETHENYL)-2,6-DIMETHYLPHENYL)AMINO)-2- PYRIMIDINYL)AMINO)-', 'Rilpivirine', 'Rilpivirine', '500287-72-9']	366.159295	3.247820000000001	both	mcedrug	pluskal_fda_drugs_5005_J3_id
CLPFFLWZZBQMAO-UHFFFAOYSA-N	CLPFFLWZZBQMAO	N#Cc1ccc(C2CCCc3cncn32)cc1	N#Cc1ccc(C2CCCc3cncn32)cc1	FADROZOLE	['FADROZOLE', '102676-47-1', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile', 'CGS-16949A', 'Fadrozole [INN]', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-', 'CHEMBL9298', 'FAD 286A', 'Fadrozole (INN)', 'H3988M64PU', '4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-', 'Fadrozolum', 'Fadrozol', 'Fadrozol [INN-Spanish]', 'Fadrozolum [INN-Latin]', '4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile', 'UNII-H3988M64PU', 'CCRIS 8823', 'di-n-hexylfumarate', 'FAD 286', 'FADRAZOLE', '5-p-cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', 'FADROZOLE [MI]', 'FADROZOLE [WHO-DD]', 'SCHEMBL25491', 'MLS006010399', 'BDBM8611', 'GTPL8311', 'DTXSID5034141', 'CHEBI:94355', 'CLPFFLWZZBQMAO-UHFFFAOYSA-N', 'CEA67647', 'CGS 16949 A', 'EX-A2624', 'Benzonitrile,4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-', 'HY-14247A', 'MFCD02313480', 's9519', 'AKOS015904403', 'CS-7759', 'NCGC00390223-01', 'AC-35856', 'AS-76077', 'SMR004701403', 'FT-0715568', 'NS00008735', 'A23588', 'D07940', 'EN300-114143', 'W18624', 'SR-01000945263', 'J-513579', 'Q5429279', 'SR-01000945263-1', 'BRD-A25619068-003-01-8', 'Z1430598234', '5-(4-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]-pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazol[1,5-a]pyridine', '5-(p-cyanophenyl)5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '(+)-5-(p-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '4-(5,6,7,8-tetrahydroimidazo[5,1-f]pyridin-5-yl)benzonitrile', '(+/-)-P-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)BENZONITRILE', 'BENZONITRILE, 4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)-, (+/-)-', 'FADROZOLE', 'Fadrozole', '102676-47-1']	223.110947	2.516350000000001	positive	mcedrug	pluskal_fda_drugs_5005_J3_id
SNBUBQHDYVFSQF-HIFRSBDPSA-N	SNBUBQHDYVFSQF	COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21	CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21	cefmetazole	['cefmetazole', '56796-20-4', 'Cefmetazolo', 'Cefmetazolum', 'Cefmetazolum [INN-Latin]', 'Cefmetazolo [INN-Spanish]', '(6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CHEBI:3489', 'U-72791', '3J962UJT8H', '(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '56796-20-4 (free)', '(6R,7S)-7-(2-((Cyanomethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((cyanomethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-cis)-', 'SKF 83088', 'CS 1170', '(6R,7S)-7-{2-[(cyanomethyl)sulfanyl]acetamido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'U 72791', 'Cefmetazole (USP/INN)', 'EINECS 260-384-2', 'BRN 0634647', 'UNII-3J962UJT8H', 'Cefmetazole [USAN:USP:INN]', 'Cefmetazolesodium', '(6R,7S)-7-[2-[(Cyanomethyl)thio]acetamido]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CefmetaZole, 95%', 'CEFMETAZOLE [MI]', 'Prestwick0_000700', 'Prestwick1_000700', 'Prestwick2_000700', 'Prestwick3_000700', 'CEFMETAZOLE [INN]', 'CEFMETAZOLE [USAN]', 'Epitope ID:116204', 'CEFMETAZOLE [VANDF]', 'CEFMETAZOLE [MART.]', 'CS 1170;SKF 83088;U 72791;U 72791a', 'Lopac0_000266', 'BSPBio_000859', 'CEFMETAZOLE [USP-RS]', 'CEFMETAZOLE [WHO-DD]', 'SCHEMBL147832', 'SPBio_002780', 'BPBio1_000945', 'CEFMETAZOLE SODIUM [JAN]', 'CHEMBL1201195', 'DTXSID7022756', 'GTPL12215', 'SNBUBQHDYVFSQF-HIFRSBDPSA-N', 'CEFMETAZOLE [USP IMPURITY]', 'CEFMETAZOLE [USP MONOGRAPH]', 'BCP11998', 'HY-B1595', 'BDBM50350471', 'MFCD00865068', 'AKOS015896219', 'DB00274', 'SDCCGSBI-0050254.P002', '(6R,7S)-7-({[(cyanomethyl)thio]acetyl}amino)-7-(methyloxy)-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-(2-((Cyanomethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, sodium salt', 'AC-13154', 'BS-42476', '2,6-DIFLUORO-4-METHOXYACETOPHENONE', 'CS-0013513', 'NS00011557', 'C08103', 'D00910', 'A831178', 'EN300-19766367', '-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'J-700159', 'Q5057238', '(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia', '(6R,7S)-7-(2-(cyanomethylthio)acetamido)-7-methoxy-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[[2-(cyanomethylthio)-1-oxoethyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-7-[2-(cyanomethylsulfanyl)ethanoylamino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-{[(cyanomethyl)sulfanyl]acetamido}-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid', 'Cefmetazole (sodium)', '56796-39-5', 'cefmetazole', 'Cefmetazole (sodium)', '56796-39-5']	471.04533	-0.8363299999999985	positive	mcedrug	pluskal_fda_drugs_5005_J3_id
SWLMUYACZKCSHZ-UHFFFAOYSA-N	SWLMUYACZKCSHZ	Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	Butoconazole	['Butoconazole', '64872-76-0', 'Butaconazole', 'Butoconazolum', 'Butoconazol', 'Gynofort', 'Butoconazol [INN-Spanish]', 'Butoconazolum [INN-Latin]', 'RS 35887-10-3', 'NSC-758658', 'Butoconazole (INN)', 'CHEBI:3240', 'UNII-0Q771797PH', '0Q771797PH', 'NSC 758658', '(+-)-1-((4-(p-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)imidazole', 'BUTOCONAZOLE [INN]', 'Butoconazol (INN-Spanish)', 'Butoconazolum (INN-Latin)', '1H-Imidazole, 1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-, (+-)-', 'Butoconazole [INN:BAN]', 'MLS002153798', '1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole', '1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole', '1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole', '1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole', '1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-', '(+-)-1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole', '(+/-)-1-(4-(P-CHLOROPHENYL)-2-((2,6-DICHLOROPHENYL)THIO)BUTYL)IMIDAZOLE', '1H-Imidazole, 1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-, (+/-)-', 'Gynofort (TN)', '67085-13-6', 'SMR001233176', '1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)sulfanyl)butyl)-1H-imidazole', '1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole', '(+-)-1-(4-(4-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole', '1-(4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl)-1H-imidazole', '1-(4-(4-Chlorophenyl)-2-(2,6-dichlorophenylthio)-n-butyl)-1H-imidazole', 'Prestwick0_000408', 'Prestwick1_000408', 'Prestwick2_000408', 'Prestwick3_000408', 'BUTOCONAZOLE [MI]', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanyl-butyl]imidazole', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole', 'BUTOCONAZOLE [VANDF]', 'CHEMBL1295', 'SCHEMBL44237', 'BSPBio_000336', 'cid_47471', 'MLS006010743', 'BUTOCONAZOLE [WHO-DD]', 'SPBio_002275', 'BPBio1_000370', '1-[(2S)-4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanyl-butyl]imidazole', 'DTXSID2048537', 'BDBM79206', 'HY-B0293A', 'G01AF15', 'HMS3264E14', 'Pharmakon1600-01504140', 'AMY32540', 'BUTOCONAZOLE, Butoconazole Nitrate', 'NSC758658', 's5359', 'AKOS015900067', 'CCG-213264', 'DB00639', 'NCGC00179596-01', 'NCGC00179596-04', 'AC-15961', 'SMR001550002', 'AB00513831', 'CS-0013455', 'NS00010194', 'C08065', 'D07598', 'AB00513831-07', 'AB00513831_08', 'AB00513831_09', 'Butoconazole, VETRANAL(TM), analytical standard', 'A834909', 'EN300-18563887', 'Q2928948', 'BRD-A16665823-001-01-2', 'BRD-A16665823-008-03-3', '1-(4-(4-chlorophenyl)-2-(2,6-dichlorophenylthio)butyl)-1H-imidazole', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imid-azole', '1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenylthio)-n-butyl]-imidazole', '(.+/-.)-1-[4-(p-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]imidazole', '1-(4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl)-1H-imidazole #', '1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, (1)-', 'Butoconazole (nitrate)', '64872-77-1', 'Butoconazole', 'Butoconazole (nitrate)', '64872-77-1']	410.017803	6.474280000000004	positive	mcedrug	pluskal_fda_drugs_5005_J3_id
XUKUURHRXDUEBC-KAYWLYCHSA-N	XUKUURHRXDUEBC	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O	atorvastatin	['atorvastatin', '134523-00-5', 'Tozalip', 'Xavator', 'Cardyl', 'Lipitor', 'ATORVASTATIN CALCIUM', 'Torvast', 'atorvastatina', 'atorvastatine', 'Atofast', 'Atorcor', 'Atorlip', 'Lipilou', 'Lipinon', 'Atorin', 'Ator', '110862-48-1', 'atorvastatinum', 'CCRIS 7159', '(3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', 'HSDB 7039', 'rel-Atorvastatin', 'UNII-A0JWA85V8F', 'A0JWA85V8F', 'Atorvastatin (INN)', 'DTXSID8029868', 'CHEBI:39548', 'CI 981', 'CI-981', 'Lipitor (TN)', '(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid', 'CHEMBL1487', 'DTXCID509868', '(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R-(R*,R*))-', 'ATORVASTATIN [INN]', '134523-03-8', 'Atorvastatin [INN:BAN]', '1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (betaR,deltaR)-', '7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID', 'Atorvastatin calcium salt', 'atrovastin', 'Lipitor(TM)', '(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid', '(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID', 'Sortis (TN)', 'MFCD00899261', 'NCGC00159458-03', '(3R,5R)-7-(3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '7-(2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL)-3,5-DIHYDROXY-HEPTANOIC ACID', 'Atorvastatin & Primycin', 'ATORVASTATIN [MI]', 'ATORVASTATIN [HSDB]', 'SCHEMBL3831', 'ATORVASTATIN [VANDF]', 'ATORVASTATIN [WHO-DD]', 'BIDD:GT0336', 'Atorvastatin (Relative Stereo)', 'GTPL2949', 'BDBM22164', 'C10AA05', 'DTXSID60274003', 'XUKUURHRXDUEBC-KAYWLYCHSA-N', 'HMS3715L05', 'HMS3886C20', 'Lipilou; Tozalip; Torvast; Cardyl', '(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', 'HY-B0589', 'Tox21_302417', 's5715', 'AKOS000281127', 'AC-9386', 'CCG-221172', 'DB01076', 'MRF-0000761', 'NCGC00159458-02', 'NCGC00159458-20', 'NCGC00255181-01', 'AS-35260', 'CAS-134523-00-5', 'NS00009054', 'C06834', 'D07474', 'A802259', 'A806791', 'A806793', 'EN300-18527331', 'Q668093', 'SR-01000872702', 'SR-01000872702-1', 'BRD-K69726342-001-02-6', 'Atorvastatin is known as an HMG-CoA reductase inhibitor.', '(.BETA.R,.DELTA.R)-2-(P-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-ISOPROPYL-3-PHENYL-4-(PHENYLCARBAMOYL)PYRROLE-1-HEPTANOIC ACID', '(3R,5R)-7-[2-(4-FLUOROPHENYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-5-PROPAN-2-YL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID', '(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid', '(3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid', '(betaR,deltaR)-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic Acid', '(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-pyrrole-1-heptanoic Acid', '1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, (R-(R*,R*))-', 'sodium 7-[5-(4-fluorophenyl)-2-isopropyl-4-phenyl-3-(phenylcarbamoyl)-2,3-dihydropyrrol-1-yl]-3,5-dihydroxy-heptanoate', 'Atorvastatin (hemicalcium salt)', 'atorvastatin', 'Atorvastatin (hemicalcium salt)', '134523-03-8']	558.253	5.063530000000006	both	mcedrug	pluskal_fda_drugs_5005_J3_id
MQOBSOSZFYZQOK-UHFFFAOYSA-N	MQOBSOSZFYZQOK	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	Fenofibric acid	"['Fenofibric acid', '42017-89-0', 'Procetofenic acid', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid', 'Trilipix', '2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid', 'NSC 281318', 'alpha 1081', 'LF 178 acid', 'FNF Acid', 'LF 153', 'CCRIS 7302', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic Acid', 'UNII-BGF9MN2HU1', 'BGF9MN2HU1', 'EINECS 255-626-9', 'Fibricor', 'NSC-281318', 'BRN 2058973', 'Fenofibrate free acid', 'CHEBI:83469', 'Propanoic acid, 2-(4-(4-chlorobenzoyl)phenoxy)-2-methyl-', 'LF-153', 'CHEMBL981', 'Fenofibric acid (Standard)', 'DTXSID8041030', 'MFCD00792461', '2-{4-[(4-chlorophenyl)carbonyl]phenoxy}-2-methylpropanoic acid', '2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropionic acid', 'FENOFIBRIC ACID (USP-RS)', 'FENOFIBRIC ACID [USP-RS]', 'Propanoic acid, 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-', 'Fenofibricacid', '2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid', 'ABT 335', 'fenofibric-acid', 'feno-fibric acid', 'Fibricor (TN)', 'F5A', 'FENOFIBRIC  ACID', 'SCHEMBL16377', 'GTPL2662', 'FENOFIBRIC ACID [VANDF]', 'DTXCID6021030', 'BDBM28700', 'HY-B0760R', 'FENOFIBRIC ACID [WHO-DD]', 'MQOBSOSZFYZQOK-UHFFFAOYSA-N', 'FENOFIBRATE FREE ACID [MI]', 'AMY25229', 'BCP22437', 'HY-B0760', 'Fenofibric acid, analytical standard', 'NSC281318', 's4527', 'FENOFIBRIC ACID [ORANGE BOOK]', 'AKOS015889489', 'FENOFIBRIC ACID DELAYED-RELEASE', 'CCG-213311', 'DB13873', 'KS-1234', 'AC-22277', 'SY052754', 'CS-0694864', 'F1011', 'FT-0600402', 'NS00000286', ""2-(4-(4'-chlorophenoxy)phenoxy)propionic acid"", 'D11579', 'D83849', 'Fenofibric acid 100 microg/mL in Acetonitrile', 'AB01563028_01', 'EN300-1697940', 'A825720', 'W-106287', '2-[4-(p-Chlorobenzoyl)phenoxy]-2-methylpropionicacid', 'Q27077290', '2-[4-(4-Chlorobenzoyl)-phenoxy]-2-methylpropionic acid', '2-[4-(4-Chloro-benzoyl)-phenoxy]-2-methyl-propionic acid', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropionic acid, 95%', '2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid (Fenofibric Acid)', 'Fenofibrate impurity B, European Pharmacopoeia (EP) Reference Standard', 'Fenofibric acid', 'Fenofibric acid', '42017-89-0']"	318.065887	3.241170000000001	negative	mcedrug	pluskal_fda_drugs_5005_J3_id
XZWYZXLIPXDOLR-UHFFFAOYSA-N	XZWYZXLIPXDOLR	CN(C)C(=N)N=C(N)N	CN(C)C(=N)N=C(N)N	metformin	"['metformin', '657-24-9', '1,1-Dimethylbiguanide', 'N,N-dimethylimidodicarbonimidic diamide', 'Fluamine', 'Metiguanide', 'Dimethylbiguanide', 'Flumamine', 'Gliguanid', 'Haurymelin', 'Metformine', 'Melbin', 'Imidodicarbonimidic diamide, N,N-dimethyl-', 'N,N-Dimethylbiguanide', 'Islotin', 'Dimethyldiguanide', 'N1,N1-Dimethylbiguanide', 'DMGG', 'NNDG', 'N,N-Dimethyldiguanide', 'Diabetosan', 'Metformina', 'Metforminum', 'Glifage', 'Siofor', 'Metformine [INN-French]', 'Metforminum [INN-Latin]', 'LA-6023', 'BIGUANIDE, 1,1-DIMETHYL-', '3-(diaminomethylidene)-1,1-dimethylguanidine', 'Dimethylbiguanid', '1,1-Dimethyl biguanide', 'Metformin extended release', 'EINECS 211-517-8', 'CCRIS 9321', 'CHEBI:6801', 'DTXSID2023270', 'UNII-9100L32L2N', '9100L32L2N', 'CHEMBL1431', 'DTXCID803270', 'Imidodicarbonimidic diamide-, N,N-dimethyl-', 'Metformina [DCIT]', 'Metformina [Spanish]', 'Metformine (INN-French)', 'Metforminum (INN-Latin)', 'Dimethylguanylguanidine', 'Metformin [USAN:INN:BAN]', 'C4H11N5', 'MLS000028493', '[14C]metformin', '[14C]-metformin', 'Metformin (USAN/INN)', 'NCGC00016564-01', 'SMR000058277', 'CAS-1115-70-4', 'N,N-dimethylguanylguanidine', 'Dianben', 'Obimet', 'N-dimethylbiguanide', 'MF8', 'Metforminum (Latin)', 'DMBG', 'Glucophage (Salt/Mix)', 'METFORMIN [INN]', ""n',n'-dimethylbiguanide"", 'METFORMIN [MI]', 'METFORMIN [USAN]', 'Prestwick0_000004', 'Prestwick1_000004', 'Prestwick2_000004', 'Prestwick3_000004', 'METFORMIN [VANDF]', 'N,N-Dimethylguanylguanidin', 'METFORMIN [WHO-DD]', 'SCHEMBL8944', 'BSPBio_000007', 'BSPBio_002314', 'KBioGR_002310', 'KBioSS_002312', 'cid_14219', 'LA 6023 (Salt/Mix)', 'BIDD:GT0697', 'SPBio_001928', 'N(1),N(1)-dimethylbiguanide', 'BPBio1_000009', 'GTPL4503', 'GTPL4779', 'SCHEMBL9913821', 'SCHEMBL10276396', 'BDBM57047', 'KBio2_002310', 'KBio2_004878', 'KBio2_007446', 'KBio3_002790', 'A10BA02', 'cMAP_000016', 'HMS2089D19', 'HY-B0627', 'Tox21_302370', 'BDBM50229665', 'HSCI1_000295', 'MFCD00242652', 'NSC813213', 's5958', 'N,N-Dimethyltriimidodicarbonic diamide', 'AKOS000121065', 'AKOS005206848', 'AKOS015966566', 'CCG-102605', 'DB00331', 'N,N-Diethyl-Imidodicarbonimidic diamide', 'NSC-813213', '3-carbamimidoyl-1,1-dimethyl-guanidine', 'NCGC00016564-02', 'NCGC00016564-03', 'NCGC00016564-05', 'NCGC00016564-07', 'NCGC00188959-01', 'NCGC00255255-01', 'AC-32484', 'AS-65365', 'CAS-657-24-9', 'SBI-0206876.P001', '1-carbamimidamido-N,N-dimethylmethanimidamide', 'CS-0009563', 'FT-0628266', 'NS00000333', 'EN300-23696', 'A19551', 'C07151', 'D04966', 'D72476', 'EN300-746417', 'Q19484', '(E)-3-[Amino(dimethylamino)methylidene]guanidine', 'W-109589', '{[amino(dimethylamino)methylidene]amino}methanimidamide', 'BRD-K79602928-003-04-1', 'BRD-K79602928-003-08-2', '3-(diaminomethylene)-1,1-dimethyl-guanidine;hydrochloride', '[(E)-[AMINO(DIMETHYLAMINO)METHYLIDENE]AMINO]METHANIMIDAMIDE', '3-[bis(azanyl)methylidene]-1,1-dimethyl-guanidine;hydrochloride', 'metformin', 'Metformin', '657-24-9']"	129.101445	-1.243829999999999	positive	mcedrug	pluskal_fda_drugs_5005_J3_id
RLCLASQCAPXVLM-NSHDSACASA-N	RLCLASQCAPXVLM	CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1	CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O	Mavacamten	['Mavacamten', 'Camzyos', 'MYK-461', '1642288-47-8', 'SAR-439152', '6-[[(1S)-1-phenylethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione', 'Mavacamten [INN]', 'Mavacamten [USAN]', 'QX45B99R3J', 'Mavacamten [WHO-DD]', 'UNII-QX45B99R3J', 'MYK461', '(S)-3-isopropyl-6-((1-phenylethyl)amino)pyrimidine-2,4(1H,3H)-dione', '2,4(1H,3H)-Pyrimidinedione, 3-(1-methylethyl)-6-(((1S)-1-phenylethyl)amino)-', '6-(((1S)-1-Phenylethyl)amino)-3-(propan-2-yl)-1,2,3,4 tetrahydropyrimidine-2,4-dione', '6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione', 'mavacamtenum', 'SAR439152', '2,4(1H,3H)-Pyrimidinedione, 3-(1-methylethyl)-6-[[(1S)-1-phenylethyl]amino]-', '3-(1-Methylethyl)-6-(((1S)-1-phenylethyl)amino)-2,4(1H,3H)-pyrimidinedione', '3-(1-Methylethyl)-6-[[(1S)-1-phenylethyl]amino]-2,4(1H,3H)-pyrimidinedione', '6-(((1S)-1-phenylethyl)amino)-3-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione', '6-{[(1S)-1-phenylethyl]amino}-3-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione', 'XB2', 'Mavacamten (MYK-461)', 'CHEMBL4297517', 'SCHEMBL16320785', 'GTPL11265', '6-{[(1S)-1-phenylethyl]amino}-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Mavacamten [USAN:INN:WHO-DD]', 'RLCLASQCAPXVLM-NSHDSACASA-N', 'EX-A2072', 'BDBM50575174', 's8861', 'WHO 10492', 'DB14921', 'MYK-461; Mavacamten; SAR439152', 'MS-23884', 'SAR-439152; MYK-461', 'HY-109037', 'CS-0031211', 'E83742', '(S)-3-Isopropyl-6-((1-phenylethyl)amino) pyrimidine-2,4(1H,3H)-dione', '(S)-3-Isopropyl-6-((1-phenylethyl)amino)pyrimidine-2, 4(1H,3H)-dione', '(S)-3-Isopropyl-6-(1-phenylethylamino)pyrimidine-2,4(1H,3H)-dione', 'Mavacamten', 'Mavacamten', '1642288-47-8']	273.147727	3.6550600000000015	both	mcedrug	pluskal_fda_drugs_5005_J4_id
CLPFFLWZZBQMAO-UHFFFAOYSA-N	CLPFFLWZZBQMAO	N#Cc1ccc(C2CCCc3cncn32)cc1	N#Cc1ccc(C2CCCc3cncn32)cc1	FADROZOLE	['FADROZOLE', '102676-47-1', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile', 'CGS-16949A', 'Fadrozole [INN]', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-', 'CHEMBL9298', 'FAD 286A', 'Fadrozole (INN)', 'H3988M64PU', '4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-', 'Fadrozolum', 'Fadrozol', 'Fadrozol [INN-Spanish]', 'Fadrozolum [INN-Latin]', '4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile', 'UNII-H3988M64PU', 'CCRIS 8823', 'di-n-hexylfumarate', 'FAD 286', 'FADRAZOLE', '5-p-cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', 'FADROZOLE [MI]', 'FADROZOLE [WHO-DD]', 'SCHEMBL25491', 'MLS006010399', 'BDBM8611', 'GTPL8311', 'DTXSID5034141', 'CHEBI:94355', 'CLPFFLWZZBQMAO-UHFFFAOYSA-N', 'CEA67647', 'CGS 16949 A', 'EX-A2624', 'Benzonitrile,4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-', 'HY-14247A', 'MFCD02313480', 's9519', 'AKOS015904403', 'CS-7759', 'NCGC00390223-01', 'AC-35856', 'AS-76077', 'SMR004701403', 'FT-0715568', 'NS00008735', 'A23588', 'D07940', 'EN300-114143', 'W18624', 'SR-01000945263', 'J-513579', 'Q5429279', 'SR-01000945263-1', 'BRD-A25619068-003-01-8', 'Z1430598234', '5-(4-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]-pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazol[1,5-a]pyridine', '5-(p-cyanophenyl)5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '(+)-5-(p-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine', '4-(5,6,7,8-tetrahydroimidazo[5,1-f]pyridin-5-yl)benzonitrile', '(+/-)-P-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)BENZONITRILE', 'BENZONITRILE, 4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)-, (+/-)-', 'FADROZOLE HYDROCHLORIDE', '102676-31-3', 'Afema', 'Fadrozole HCl', 'CGS 16949A', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile hydrochloride', 'Fadrozole.HCl', 'Fadrozole (hydrochloride)', 'Fadrozole hydrochloride [USAN]', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-, hydrochloride (1:1)', 'H0Q44H4ECQ', 'CHEMBL468419', '102676-96-0', 'DTXSID4020618', '4-(5,6,7,8-Tetrahydroimidazo(1,5-a)pyridin-5-yl)benzonitrile monohydrochloride', '4-(1,8-diazabicyclo[4.3.0]nona-6,8-dien-2-yl)benzonitrile hydrochloride', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;hydrochloride', 'Fadrozole hydrochloride (USAN)', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-Benzonitrile', 'CGS 16949', 'CCRIS 4597', 'Fadrozole monohydrochloride', 'UNII-H0Q44H4ECQ', 'Arensin', 'SCHEMBL4143', 'DTXCID20618', 'CGS16949A', 'CHEBI:31589', 'BCP18654', 'FADROZOLE HYDROCHLORIDE [MI]', 'Tox21_303613', 'MFCD00866239', 'AKOS025311475', 'AT20805', 'FADROZOLE HYDROCHLORIDE [MART.]', 'Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-, monohydrochloride', 'FADROZOLE HYDROCHLORIDE [WHO-DD]', 'NCGC00257411-01', 'AS-76078', 'Fadrozole hydrochloride, >=98% (HPLC)', 'HY-14247', 'CAS-102676-31-3', 'CS-0002958', 'F1301', 'D02451', 'A934627', 'EN300-18567338', 'J-000756', '4-(1,8-DIAZABICYCLO[4.3.0]NONA-6,8-DIEN-2-YL)BENZONITRILE HCL', '4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile hydrochloride', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]-pyridine hydrochloride', '5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine hydrochloride', '5-p-Cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine hydrochloride', '5-p-Cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridinehydrochloride', '4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzene-1-carbonitrile hydrochloride', 'Racemic 5-(p-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine hydrochloride', '(+/-)-P-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)BENZONITRILE MONOHYDROCHLORIDE', 'BENZONITRILE, 4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)-, MONOHYDROCHLORIDE, (+/-)-', 'FADROZOLE', 'Fadrozole (hydrochloride)', '102676-31-3']	223.110947	2.516350000000001	positive	mcedrug	pluskal_fda_drugs_5005_J4_id
UNJFKXSSGBWRBZ-BJCIPQKHSA-N	UNJFKXSSGBWRBZ	Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1	Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1	ceftibuten	['ceftibuten', 'Ceftibuteno', '97519-39-6', 'Cedax', 'Ceftibutene', 'Ceftibutenum', 'cis-Ceftibutin', 'Sch 39720', 'Antibiotic 7432S', 'cis-ceftibuten', 'Cephalosporin 7432-S', 'Ceftibutin', 'Ceftibuten hydrate', 'Sch-39720', '7432-S', 'UNII-IW71N46B4Y', 'Ceftibuten-13C3', 'ACHN383', 'NSC-758925', 'ACHN-383', 'CHEBI:3510', 'IW71N46B4Y', 'DTXSID4045925', 'S 7432', '(+)-(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'Ceftibutene [INN-French]', 'Ceftibutenum [INN-Latin]', 'Ceftibuteno [INN-Spanish]', 'DTXCID2025925', '97519-39-6 (free)', 'NSC 758925', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-butenyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-', 'Ceftibutene (INN-French)', 'Ceftibutenum (INN-Latin)', 'CETB', 'Ceftibuteno (INN-Spanish)', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Ceprifran', 'Ceftem', 'Keimax', 'Ceftibuten [USAN:INN:BAN]', 'NCGC00095137-01', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl)amino)-3,4-didehydrocepham-4-carboxylic acid', '7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid', 'CEFTIBUTEN [MI]', 'CEFTIBUTEN [INN]', 'Ceftibuten (USAN/INN)', 'Spectrum5_001558', 'CEFTIBUTEN [USAN]', 'CEFTIBUTEN [VANDF]', 'CEFTIBUTIN [VANDF]', 'CEFTIBUTEN [WHO-DD]', 'CHEMBL1605', 'SCHEMBL37054', 'BSPBio_002733', 'SPECTRUM1505207', 'GTPL12029', 'J01DA39', 'HMS1922L17', 'HMS2093K18', 'HMS3715P10', 'Pharmakon1600-01505207', 'HY-B0698', 'Tox21_111446', 'BDBM50370586', 'CCG-39440', 'MFCD00864918', 'NSC758925', 'AKOS005146205', 'AKOS015854930', 'DB01415', '7-(2-(2-amino-4-thiazolyl)-4-carboxy-2-butenoylamino)-3-cephem-4-carboxylic acid', 'NCGC00178501-01', 'NCGC00178501-04', 'SBI-0206740.P001', 'CAS-97519-39-6', 'C3391', 'NS00001036', 'PF-06264006', 'C-2550', 'C08117', 'D00922', 'PF-07612577 component PF-06264006', 'AB01563048_01', 'Ceftibuten, Antibiotic for Culture Media Use Only', 'EN300-21702502', 'Q419521', 'SR-05000001989', 'SR-05000001989-1', '7-[2-(2-Amino-1,3-thiazol-4-yl)-4-carboxyisocrotonamide]-3-cephem-4-carboxylicacid', '(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid', '(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((2-(2-AMINO-4-THIAZOLYL)-4-CARBOXY-1-OXO-2-BUTENYL)AMINO)-8-OXO-, (6R-(6.ALPHA.,7.BETA.(Z)))-', 'Ceftibuten (dihydrate)', '118081-34-8', 'ceftibuten', 'Ceftibuten (dihydrate)', '118081-34-8']	410.035476	-0.483519999999999	positive	mcedrug	pluskal_fda_drugs_5005_J4_id
KJFMBFZCATUALV-UHFFFAOYSA-N	KJFMBFZCATUALV	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12	phenolphthalein	['phenolphthalein', '77-09-8', 'Phthalimetten', 'Euchessina', 'Phthalin', 'Espotabs', 'Phenolax', 'Purgophen', 'Koprol', 'Laxogen', 'Trilax', 'Purga', 'Spulmako-lax', 'Purgen', 'Medilax', 'Colax', 'Laxin', 'FemiLax', 'Dihydroxyphthalophenone', '3,3-Bis(4-hydroxyphenyl)phthalide', '3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone', 'Fenolftalein', 'Phenolphtaleine', 'Alophen', '3,3-Bis(p-hydroxyphenyl)phthalide', 'Phillips Gelcaps', '1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-', 'Fenolftaleina', 'Phenophthalein', '3,3-Bis(4-hydroxyphenyl)isobenzofuran-1(3H)-one', 'NCI-C55798', 'Phenolphthaleinum', '3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one', 'alpha-Di(p-hydroxyphenyl)phthalide', 'Phenolphthalein,white', 'Feen-A-Mint Laxative Mints', '3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one', 'NSC 10464', 'CCRIS 6266', 'Phthalide 3,3,-bis(p-hydroxyphenyl)-', 'DTXSID0021125', 'HSDB 4161', 'EINECS 201-004-7', 'UNII-6QK969R2IF', 'component of Agoral', '3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one', 'BRN 0284423', '6QK969R2IF', 'Yellow phenolphthalein', 'CHEBI:34914', 'AI3-09081', 'MFCD00005913', 'NSC-10464', 'PHENOLPHTHALEIN, WHITE', 'CHEMBL63857', 'MLS000069592', 'DTXCID901125', 'Correctol', 'EC 201-004-7', '5-18-04-00188 (Beilstein Handbook Reference)', 'NSC10464', 'alpha-(p-Hydroxyphenyl)-alpha-(4-oxo-2,5-cyclohexadien-1-ylidene)-o-toluic acid', 'Evac-Q-Kwik', 'Evac-Q-Kit', 'Evac-U-Gen', 'component of Correctol', 'Phenolphthalein (INN)', 'NCGC00018200-07', 'SMR000059015', 'Agoral', 'Fenolftalein [Czech]', 'PHENOLPHTHALEIN [INN]', 'PHENOLPHTHALEIN (IARC)', 'PHENOLPHTHALEIN [IARC]', 'Fenolftaleina [INN-Spanish]', 'PHENOLPHTHALEIN (MART.)', 'PHENOLPHTHALEIN [MART.]', 'Phenolphtaleine [INN-French]', 'Phenolphthaleinum [INN-Latin]', 'Phthalide 3,-bis(p-hydroxyphenyl)-', 'PHENOLPHTHALEIN (EP MONOGRAPH)', 'PHENOLPHTHALEIN [EP MONOGRAPH]', 'CAS-77-09-8', 'WLN: T56 BVO DHJ D- D-/R DQ 2', '1(3H)-Isobenzofuranone,3-bis(4-hydroxyphenyl)-', 'phenolphtalein', 'Phenolphthalein [USP:INN:BAN]', 'FGT', 'white phenolphthalein', 'Doxan (Salt/Mix)', 'Agoral (Salt/Mix)', 'Modane (TN)', 'Phenolphthalein,(S)', 'Laxcaps (Salt/Mix)', 'Phenolphthalein,yellow', 'PHENPOLPHTHALEIN', 'Phenolphthalein solution', 'Spectrum_001077', 'Opera_ID_1337', 'Spectrum2_001279', 'Spectrum3_000888', 'Spectrum4_000982', 'Spectrum5_001268', 'Modane Plus (Salt/Mix)', '3,3-bis(4-hydroxyphenyl)isobenzofuran-1-one', 'Phenolphthalein ACS reagent', 'Phenolphthalein solution R1', 'PHENOLPHTHALIN [MI]', 'cid_4764', 'PHENOLPHTHALEIN [MI]', 'Phenolphthalein, ACS reagent', 'SCHEMBL27670', 'BSPBio_002518', 'KBioGR_001383', 'KBioSS_001557', 'Phenolphthalein, pH indicator', 'MLS001148397', 'BIDD:ER0202', 'DivK1c_000929', 'PHENOLPHTHALEIN [HSDB]', 'PHENOLPHTHALEIN [INCI]', 'SPECTRUM1500480', 'Phenolphthalein Paper, DAB 6', 'SPBio_001278', 'PHENOLPHTHALEIN [VANDF]', '3,3-bis(4-hydroxyphenyl)-3-hydroisobenzofuran-1-one', 'PHENPOLPHTHALEIN [VANDF]', 'PHENOLPHTHALEIN [WHO-DD]', 'BCBcMAP01_000174', 'HMS502O11', 'KBio1_000929', 'KBio2_001557', 'KBio2_004125', 'KBio2_006693', 'KBio3_001776', 'A06AB04', 'NINDS_000929', 'BP_31', 'HMS1920H04', 'HMS2091P06', 'HMS2236I09', 'HMS3374P06', 'Pharmakon1600-01500480', 'component of Correctol (Salt/Mix)', 'AMY37148', 'HY-D0211', 'Phenolphthalein, p.a., ACS reagent', 'Tox21_110838', 'Tox21_202219', 'Tox21_300282', 'BDBM50077844', 'CCG-39112', 'NSC215214', 'NSC757271', 'PHENOLPHTHALEIN,WHITE [VANDF]', 's5395', 'AKOS000493033', 'Tox21_110838_1', 'CS-8152', 'DB04824', 'NSC-215214', 'NSC-757271', 'IDI1_000929', 'SMP1_000235', 'NCGC00018200-01', 'NCGC00018200-02', 'NCGC00018200-03', 'NCGC00018200-04', 'NCGC00018200-05', 'NCGC00018200-06', 'NCGC00018200-08', 'NCGC00018200-09', 'NCGC00018200-10', 'NCGC00018200-12', 'NCGC00023694-03', 'NCGC00023694-04', 'NCGC00023694-05', 'NCGC00023694-06', 'NCGC00023694-07', 'NCGC00254039-01', 'NCGC00259768-01', 'AC-14431', 'BP-30100', 'VS-01000', '2,2-BIS(P-HYDROXYPHENYL)PHTHALIDE', 'SBI-0051481.P003', '1ST000813', 'EU-0082600', 'FT-0659094', 'NS00008592', 'P0094', 'P0700', 'P0701', 'P0702', '3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-on', 'EN300-92962', 'Phenolphthalein (0.04% Solution in Ethanol)', 'Phenolphthalein, SAJ first grade, >=97.0%', '.alpha., .alpha.-Di(p-hydroxyphenyl)phthalide', '3,3-bis (4-hydroxyphenyl)-2-benzofuran-1-on', 'D05456', 'H12020', 'Phenolphthalein, JIS special grade, >=98.0%', 'AB00052070_15', 'Q187921', 'SR-01000000112', '3,3-Bis-(4-hydroxyphenyl)-1-(3H)-isobenzofuranon', 'Q-201555', 'SR-01000000112-2', '3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one #', '3,3-Bis-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one', 'BRD-K19227686-001-02-0', 'BRD-K19227686-001-12-9', 'Z57233591', 'F0921-4309', 'Phenolphthalein (263 degrees C) Melting Point Standard', 'Phenolphthalein, United States Pharmacopeia (USP) Reference Standard', 'ALPHA-(P-HYDROXYPHENYL)-ALPHA-(4-OXO-2,5-CYCLOHEXADIEN-1-YLIDINE)-O-TOLUIC ACID', 'InChI=1/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22', 'phenolphthalein', 'Phenolphthalein', '77-09-8']	318.089209	2.4164400000000006	both	mcedrug	pluskal_fda_drugs_5005_J4_id
NKHAVTQWNUWKEO-NSCUHMNNSA-N	NKHAVTQWNUWKEO	COC(=O)C=CC(=O)O	COC(=O)/C=C/C(=O)O	Monomethyl fumarate	['Monomethyl fumarate', '2756-87-8', '4-methoxy-4-oxobut-2-enoic acid', 'mono-Methyl fumarate', 'Fumaric acid monomethyl ester', 'Methyl hydrogen fumarate', '(E)-4-methoxy-4-oxobut-2-enoic acid', 'Bafiertam', '(2E)-4-Methoxy-4-oxobut-2-enoic acid', 'UNII-45IUB1PX8R', '45IUB1PX8R', 'monomethylis fumaras', 'methylhydrogenfumarate', 'fumarato de monometilo', 'fumarate de monomethyle', 'EINECS 220-412-6', 'NSC-523835', 'Monomethyl fumarate [USAN]', 'CHEMBL589586', '2-Butenedioic acid (2E)-, 1-methyl ester', 'CHEBI:167450', 'DTXSID801016498', 'NSC 523835', '(2Z)-2-ButenedioicAcid1-MethylEster-d3', 'Monomethyl fumarate (USAN)', 'Maleicacidmonomethylester', 'MFCD00063174', 'monomethyl-fumarate', '(2E)-3-(methoxycarbonyl)prop-2-enoic acid', 'Monomethylfumarate (MMF)', 'mono-Methyl fumarate, 97%', 'SCHEMBL60132', 'SCHEMBL60133', 'MONO-METHYLFUMARATE97', 'Maleic acid mono(methyl ester)', 'GTPL5786', 'FumarsA currencyuremonomethylester', 'DTXCID30209463', 'MONOMETHYL FUMARATE [INN]', 'BCP18454', 'BDBM50342426', 'MONOMETHYL FUMARATE [WHO-DD]', 's6889', 'WHO 11163', '(E)-2-Butendioic acid, methyl ester', '(E)-4-methoxy-4-oxobut-2-enoicacid', 'AKOS015892642', '2(E)-Butenedioic acid 1-methyl ester', 'DB14219', 'MRF-0000756', 'MONOMETHYL FUMARATE [ORANGE BOOK]', 'AS-15353', '(E)-But-2-enedioic acid monomethyl ester', 'FUMARIC ACID MONOMETHYL ESTER [MI]', '(2E)-4-Methoxy-4-oxo-2-butenoic acid #', 'HY-103252', 'CS-0026484', 'M2413', 'NS00083454', 'D11492', 'EN300-1699172', 'A876896', 'J-017996', 'J-522708', 'Q27087639', 'Fumaric acid monomethyl ester, Methyl hydrogen fumarate', 'Z2315585555', 'mono-Methyl fumarate, certified reference material, TraceCERT(R)', 'Monomethyl fumarate', 'Monomethyl fumarate', '2756-87-8']	130.026609	-0.1998	missing	mcedrug	pluskal_fda_drugs_5005_J4_id
CVWXJKQAOSCOAB-UHFFFAOYSA-N	CVWXJKQAOSCOAB	CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3c4ccc(OCCN4CCOCC4)c3)cc2)no1	CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3c4ccc(OCCN4CCOCC4)c3)cc2)no1	Quizartinib	"['Quizartinib', '950769-58-1', 'AC220', 'Quizartinib (AC220)', 'AC-220', 'AC 220', 'Quizartinib HCl', 'AC010220', 'Quizartinib freebase', '1-(5-(tert-butyl)isoxazol-3-yl)-3-(4-(7-(2-morpholinoethoxy)benzo[d]imidazo[2,1-b]thiazol-2-yl)phenyl)urea', 'AC 010220', 'ASP-2689', '7LA4O6Q0D3', 'CHEMBL576982', ""N-(5-tert-Butylisoxazol-3-yl)-N'-{4-[7-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea"", 'CHEBI:90217', '950769-58-1 (free base)', 'AC-010220', '1132827-21-4 (HCl)', '1-(5-Tert-Butyl-1,2-Oxazol-3-Yl)-3-(4-{7-[2-(Morpholin-4-Yl)ethoxy]imidazo[2,1-B][1,3]benzothiazol-2-Yl}phenyl)urea', ""n-(5-tert-butyl-isoxazol-3-yl)-n'-{4-[7-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea dihydrochloride"", 'CHEMBL2386811', ""N-(5-(1,1-Dimethylethyl)isoxazol-3-yl)-N'-(4-(7-(2-(morpholin-4-yl)ethoxy)imidazo(2,1- b)benzothiazol-2-yl)phenyl)urea"", ""N-(5-(1,1-Dimethylethyl)isoxazol-3-yl)-N'-(4-(7-(2-(morpholin-4-yl)ethoxy)imidazo(2,1-b)benzothiazol-2-yl)phenyl)urea"", ""Urea, N-(5-(1,1-dimethylethyl)-3-isoxazolyl)-N'-(4-(7-(2-(4-morpholinyl)ethoxy) imidazo(2,1-b)benzothiazol-2-yl)phenyl)-"", 'AC220 compound', 'AC220,Quizartinib', 'Quizartinib [USAN]', 'Quizartinib [USAN:INN]', 'quizartinibum', 'UNII-7LA4O6Q0D3', '1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-(7-(2-(MORPHOLIN-4-YL)ETHOXY)IMIDAZO(2,1-B)(1,3)BENZOTHIAZOL-2-YL)PHENYL)UREA', ""N-(5-TERT-BUTYLISOXAZOL-3-YL)-N'-(4-(7-(2-(MORPHOLIN-4-YL)ETHOXY)IMIDAZO(2,1-B)(1,3)BENZOTHIAZOL-2-YL)PHENYL)UREA"", ""N-(5-tert-Butylisoxazol-3-yl)-N'-[4-[7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea"", 'Quizartinib, 95%', 'Quizartinib, ac220', 'Quizartinib, Free Base', 'QUIZARTINIB [MI]', 'Quizartinib; PLX3397', 'QUIZARTINIB [INN]', 'Quizartinib (USAN/INN)', 'SCHEMBL72923', 'QUIZARTINIB [WHO-DD]', 'MLS006011240', 'GTPL5658', 'DTXSID70241746', 'CVWXJKQAOSCOAB-UHFFFAOYSA-N', 'BCPP000443', 'HMS3244K09', 'HMS3244K10', 'HMS3244L09', 'HMS3265G09', 'HMS3265G10', 'HMS3265H09', 'HMS3265H10', 'HMS3654J20', 'HMS3743G21', 'BCP02224', 'BDBM50300690', 'MFCD18074524', 'NSC756647', 'NSC799659', 'NSC800857', 's1526', 'AKOS015891557', 'BCP9000223', 'CCG-264906', 'CS-0211', 'DB12874', 'NSC-756647', 'NSC-799659', 'NSC-800857', 'SB16610', 'NCGC00242493-01', 'NCGC00242493-02', 'NCGC00242493-07', '1-(5-(tert-Butyl)isoxazol-3-yl)-3-(4-(7-(2-morpholinoethoxy)-benzo[d]imidazo[2,1-b]thiazol-2-yl)phenyl)urea', '1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea', 'AS-16178', 'HY-13001', 'SMR004703000', 'FT-0687630', 'NS00072561', 'SW218131-2', 'D09955', 'J-524214', 'Q7272714', 'BRD-K93918653-001-01-4', '3-(5-tert-butyl-1,2-oxazol-3-yl)-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-4-yl}phenyl)urea', ""N-(5-tert-Butyl-isoxazol-3-yl)-N''-{4-[7-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea"", ""N-(5-Tert-butyl-isoxazol-3-yl)-N'-(4-(7-(2-(morpholin-4-ylethoxy)imidazo(2,1-b) (1,3)benzothiazol-2-yl)phenyl)urea"", ""N-(5-tert-Butyl-isoxazol-3-yl)-N'-{4-[7-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea"", ""N-[5-(1,1-Dimethylethyl)-3-isoxazolyl]-N'-[4-[7-[2-(4-morpholinyl)ethoxy]imidazo[2,1-b]benzothiazol-2-yl]phenyl]urea"", 'Quizartinib', 'Quizartinib', '950769-58-1']"	560.220575	3.5555100000000026	both	mcedrug	pluskal_fda_drugs_5005_J4_id
RXWNCPJZOCPEPQ-NVWDDTSBSA-N	RXWNCPJZOCPEPQ	COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1	COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1	puromycin	"['puromycin', '53-79-2', 'Stylomycin', 'Puromycine', 'Puromicina', 'Puromycinum', 'Stillomycin', 'P-638', '3123L', 'Puromycin dihydrochloride', 'CHEBI:17939', 'GNF-PF-2016', 'CL 13,900', 'CL 13900', 'CL-13900', '4A6ZS6Q2CL', ""3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine"", ""(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine"", 'NSC 3055', 'Puromycin (USAN)', 'PUROMYCIN [USAN]', 'NSC-3055', '3123-L', '9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine', ""Adenosine, 3'-(((2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyl-"", ""Adenosine, 3'-((2-amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyl-, (S)-"", '(S)-2-amino-N-((2S,3S,4R,5R)-5-(6-(dimethylamino)-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)-3-(4-methoxyphenyl)propanamide', 'Achromycin (purine derivative)', 'P 638', 'TCMDC-123493', ""3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine"", ""3'-deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine"", ""3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine"", 'CL 16536', 'NSC3055', '58-58-2', 'Puromycine [INN-French]', 'Puromycinum [INN-Latin]', 'Puromicina [INN-Spanish]', 'UNII-4A6ZS6Q2CL', 'Bacterenomycin', 'Puromycin [USAN:INN:BAN]', ""(S)-3'-[[2-Amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-dimethyladenosine"", ""Adenosine, 3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-dimethyl-"", 'PUY', 'P638', 'PUROMYCIN [INN]', 'PUROMYCIN [MI]', 'Prestwick3_000480', 'Epitope ID:140945', 'PUROMYCIN [WHO-DD]', 'SCHEMBL4570', 'BSPBio_000620', 'BPBio1_000682', 'CHEMBL469912', 'DTXSID8036788', ""3'-(L-.alpha.-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine"", 'RXWNCPJZOCPEPQ-NVWDDTSBSA-N', 'HMS2089F18', 'HY-B1743', 'CL 16,536 (*Dihydrochloride*)', 'BDBM50277158', 'MFCD00866328', 'AKOS030485964', 'CCG-208505', 'CS-6500', 'DB08437', ""6-Dimethylamino-9-(3'-(p-methoxy-L-phenylalanylamino)-beta-D-ribofuranosyl)-purine"", 'Puromycin, 10 mg/ml in distilled water', 'NCGC00179500-01', 'NCGC00179500-07', 'NCGC00179500-14', '(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide', 'AB00514661', 'NS00011702', 'C01610', 'D05653', 'AB00514661-07', 'Q424696', 'BRD-K36007650-001-01-9', 'BRD-K36007650-300-02-3', 'Q27167243', ""Adenosine, 3'-(alpha-amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyl-, L-"", '(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propanamide', '2-amino-N-[5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide', ""Adenosine, 3'-(-amino-p-methoxyhydrocinnamamido)-3'-deoxy-N, N-dimethyl-, dihydrochloride, L-"", 'Puromycin (dihydrochloride)', 'puromycin', 'Puromycin (dihydrochloride)', '58-58-2']"	471.223017	-2.1198499999999942	both	mcedrug	pluskal_fda_drugs_5005_J4_id
QYIYFLOTGYLRGG-GPCCPHFNSA-N	QYIYFLOTGYLRGG	NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	cefaclor	['cefaclor', '53994-73-3', 'Cephaclor', 'Ceclor', 'Cefaclor anhydrous', 'Cefaclorum', 'Kefral', 'Panoral', 'Raniclor', 'Cefaclor [INN]', 'Cefaclor hydrate', '143059-69-2', 'Cefaclorum [INN-Latin]', '3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid', 'S 6472', 'CHEBI:3478', 'CCL', '3Z6FS3IK0K', 'MLS000069617', '(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-aminophenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)-', 'DTXSID3022748', '53994-73-3 (free)', 'Cefaclor Impurity C', 'MFCD00151471', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00022612-04', 'Alfacet', 'SMR000058250', '(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXCID002748', 'Dystaclor MR', 'L-Kefral', 'Ceclor CD', 'Alenfral (TN)', '(6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'CAS-53994-73-3', 'UNII-3Z6FS3IK0K', 'CefaclorImpurityC', 'S-6472', 'Cefaclor,(S)', '(6R,7R)-7-(((2R)-2-AMINO-2-PHENYLACETYL)AMINO)-3-CHLORO-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-2-AMINO-2-PHENYLACETYL)AMINO)-3-CHLORO-8-OXO-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)-', 'EINECS 258-909-5', 'Cefaclor (JP17)', 'Spectrum_001070', 'SpecPlus_000947', 'CEFACLOR [JAN]', 'CEFACLOR [MI]', 'Prestwick0_000485', 'Prestwick0_001102', 'Prestwick1_000485', 'Prestwick1_001102', 'Prestwick2_000485', 'Prestwick2_001102', 'Prestwick3_000485', 'Prestwick3_001102', 'Spectrum2_001189', 'Spectrum3_001858', 'Spectrum4_000093', 'Spectrum5_001727', 'CEFACLOR [WHO-DD]', 'CHEMBL680', 'Epitope ID:117133', 'SCHEMBL33540', 'BSPBio_000349', 'BSPBio_001204', 'BSPBio_003276', 'KBioGR_000386', 'KBioSS_001550', 'cid_51039', 'MLS001424193', 'DivK1c_007043', 'SPECTRUM1500771', 'SPBio_001237', 'SPBio_002270', 'SPBio_003082', 'BPBio1_000385', 'BPBio1_001326', 'BDBM42131', 'KBio1_001987', 'KBio2_001550', 'KBio2_004118', 'KBio2_006686', 'KBio3_002777', 'QYIYFLOTGYLRGG-GPCCPHFNSA-N', 'BCPP000294', 'HMS1571M06', 'HMS1921G22', 'HMS2052C11', 'HMS2092K08', 'HMS2233M13', 'Pharmakon1600-01500771', '(6R,7R)-7-[[(2S)-2-amino-1-oxo-2-phenylethyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'HY-B0198', 'Tox21_110880', 'CCG-40264', 'NSC757422', 'AKOS024282614', 'Tox21_110880_1', 'BCP9000501', 'Cefaclor, analytical reference material', 'DB00833', 'NC00354', '7beta-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-3,4-didehydrocepham-4-carboxylic acid', 'NCGC00015260-22', 'NCGC00022612-05', 'NCGC00022612-06', 'NCGC00022612-07', 'NCGC00022612-10', 'NCGC00022612-11', '7-((2R)-2-amino-2-phenylacetylamino)(7R,7aR)-3-chloro-6-oxo-2H,7H-azetidino[2, 1-b]1,3-thiazine-4-carboxylic acid', 'AS-74992', 'CEFACLOR IMPURITY C [EP IMPURITY]', 'SBI-0051606.P002', 'AB00052174', 'C3478', 'NS00000499', 'A12614', 'C-2461', 'C06877', 'D00256', 'AB00052174_15', 'AB00052174_16', 'Cefaclor, Antibiotic for Culture Media Use Only', 'A900728', 'EN300-19651305', 'Q415167', 'SR-05000001556', 'SR-05000001556-1', 'BRD-K20338176-002-03-5', '7-(D-2-AMINO-2-PHENYLACETAMIDO)-3-CHLORO-3-CEPHEM-4-CARBOXYLIC', '(6R,7R)-7-((S)-2-amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[(R)-2-AMINO-2-PHENYLACETAMIDO]-3-CHLORO-8-OXO-5-THIA-1-AZABICYCLO[4,2,0]OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-chloro-8-oxo-, (6R-(6-alpha,7-beta(R*)))-', '8XI', 'cefaclor', 'Cefaclor', '53994-73-3']	367.039355	0.5665900000000004	positive	mcedrug	pluskal_fda_drugs_5005_J4_id
LVVRHAVPVOVPGG-UHFFFAOYSA-N	LVVRHAVPVOVPGG	C=C1N(CCCCCC(=O)O)c2ccccc2C1(C)C	C=C1N(CCCCCC(=O)O)c2ccccc2C1(C)C	Erbitux	['Erbitux', 'SCHEMBL25486445', 'Hyaluronidase', '37326-33-3', '9001-54-1', 'Hyaluronoglucosaminidase', 'Hyaluronidase from Bovine Testes,', '6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide', 'SCHEMBL25199975', 'SVMKEDBUSSWSFY-UHFFFAOYSA-N', 's4424', 'AKOS025293742', 'Erbitux', 'Hyaluronidase', '37326-33-3']	273.172879	3.5075800000000017	missing	mcedrug	pluskal_fda_drugs_5005_J5_id
PKHPZNKXOBWFCX-UHFFFAOYSA-N	PKHPZNKXOBWFCX	O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1	O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1	Fendizoic acid	"['Fendizoic acid', '84627-04-3', ""2-(6-Hydroxy-[1,1'-biphenyl]-3-carbonyl)benzoic acid"", '2-(4-hydroxy-3-phenylbenzoyl)benzoic acid', '2-(6-HYDROXY-BIPHENYL-3-CARBONYL)-BENZOIC ACID', '432106-71-3', 'FENDIZOATE', ""2-{6-HYDROXY-[1,1'-BIPHENYL]-3-CARBONYL}BENZOIC ACID"", ""Benzoic acid, 2-[(6-hydroxy[1,1'-biphenyl]-3-yl)carbonyl]-"", 'SCHEMBL9455577', 'CHEMBL2104248', 'DTXSID20276528', 'AKOS015855850', '2-(6-hydroxybiphenylcarbonyl)benzoic acid', 'AC-37175', ""2-(4'-hydroxy-3'-phenylbenzoyl)benzoic acid"", 'E85381', 'EN300-7435037', 'A840884', 'Q-201110', ""2-[(2'-hydroxy-5'-bi-phenylyl)carbonyl]benzoic acid"", '2-[(6-Hydroxy-biphenyl-3-yl)carbonyl]-benzoic acid', ""2-(6-Hydroxy-[1,1''-biphenyl]-3-carbonyl)benzoicacid"", ""2-(6-Hydroxy-[1,1'-biphenyl]-3-carbonyl)benzoicacid"", 'Z2681890932', 'Cloperastine fendizoate', '85187-37-7', 'Fendizoic acid', 'Cloperastine fendizoate', '85187-37-7']"	318.089209	2.981840000000001	both	mcedrug	pluskal_fda_drugs_5005_J5_id
NXQKSXLFSAEQCZ-SFHVURJKSA-N	NXQKSXLFSAEQCZ	C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1	C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1	Sotorasib	['Sotorasib', 'AMG-510', '2296729-00-3', 'AMG510', 'Lumakras', 'AMG-510 racemate', '2252403-56-6', 'AMG 510', 'Kras G12C inhibitor 9', 'sotorasibum', '4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one', 'Kras mutant-targeting AMG 510', '2B2VM6UC8G', 'Sotorasib [INN]', 'Sotorasib [USAN]', 'UNII-2B2VM6UC8G', 'CHEMBL4535757', 'CHEBI:178199', '2296729-00-3 (racemate)', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one', '(1m)-6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-(propan-2-yl)pyridin-3-yl)-4-((2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl)pyrido(2,3-d)pyrimidin-2(1H)-one', '2296729-66-1', '6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-((2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido(2,3-d)pyrimidin-2-one', 'Pyrido(2,3-d)pyrimidin-2(1H)-one, 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-(1-methylethyl)-3-pyridinyl)-4-((2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl)-', '(1RA)-6-FLUORO-7-(2-FLUORO-6-HYDROXYPHENYL)-4-((2S)-2-METHYL-4-(1-OXOPROP-2-EN-1-YL)PIPERAZIN-1-YL)-1-(4-METHYL-2-(PROPAN-2-YL)PYRIDIN-3-YL)PYRIDO(2,3-D)PYRIMIDIN-2(1H)-ONE', '(1S)-4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one', '6-FLUORO-7-(2-FLUORO-6-HYDROXYPHENYL)-(1M)-1-(4-METHYL-2-(PROPAN-2-YL)PYRIDIN-3-YL)-4-((2S)-2-METHYL-4-(PROP-2-ENOYL)PIPERAZIN-1-YL)PYRIDO(2,3-D)PYRIMIDIN-2(1H)-ONE', 'PYRIDO(2,3-D)PYRIMIDIN-2(1H)-ONE, 6-FLUORO-7-(2-FLUORO-6-HYDROXYPHENYL)-1-(4-METHYL-2-(1-METHYLETHYL)-3-PYRIDINYL)-4-((2S)-2-METHYL-4-(1-OXO-2-PROPEN-1-YL)-1-PIPERAZINYL)-, (1R)-', 'AMG510 racemate', 'compound (R)-38 (PMID: 31820981)', 'compound (R)-38 [PMID: 31820981]', 'Lumykras', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-(propan-2-yl)pyridin-3-yl)-4-((2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl)pyrido(2,3-d)pyrimidin-2(1H)-one', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2(1H)-one', 'Pyrido[2,3-d]pyrimidin-2(1H)-one, 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]-, (1R)-', 'AMG 510 racemate', 'AMG-510(racemate)', 'SOTORASIB [JAN]', 'Sotorasib [USAN:INN]', 'SOTORASIB RACEMATE', 'SOTORASIB [WHO-DD]', 'SOTORASIB [ORANGE BOOK]', 'SCHEMBL20560375', 'GTPL10678', 'C30H30F2N6O3', 'AMG 510 pound>>AMG-510', 'DTXSID001099260', 'GLXC-25372', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]-1H,2H-pyrido[2,3-d]pyrimidin-2-one', 'AMY16918', 'BCP30452', 'BCP33368', 'EX-A3538', 'BDBM50514402', 'NSC818433', 's8830', 'WHO 11370', 'AKOS037649138', 'DB15569', 'NSC-818433', 'AC-35168', 'BA172505', 'BA172506', 'BS-16684', 'HY-114277', 'CS-0081316', 'D70074', 'D77975', 'A930071', 'A934531', 'AMG510 ; AMG 510; AMG-510; AMG510', '(1R)-4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one', '6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(2-propanyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(2-propenoyl)-1-piperazinyl]pyrido[2,3-d]pyrimidin-2(1H)-one', 'Sotorasib', 'Sotorasib', '2296729-00-3']	560.234745	3.4304200000000016	both	mcedrug	pluskal_fda_drugs_5005_J5_id
LIAWQASKBFCRNR-UHFFFAOYSA-N	LIAWQASKBFCRNR	CCOc1ccc(NC(=O)CC(C)O)cc1	CCOc1ccc(NC(=O)CC(C)O)cc1	Bucetin	"['Bucetin', '1083-57-4', '3-Hydroxy-p-butyrophenetidine', 'Betadid', 'N-(4-Ethoxyphenyl)-3-hydroxybutanamide', '3-Hydroxy-p-butyrophenetidide', 'Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-', 'Bucetinum', '3-Hydroxy-4-butyrophenetidide', ""4'-Ethoxy-3-hydroxybutyranilide"", 'p-BUTYROPHENETIDIDE, 3-HYDROXY-', '(+)-Bucetin', '(-)-Bucetin', 'Bucetin, (+)-', 'Bucetin, (-)-', ""Butyranilide, 4'-ethoxy-3-hydroxy-"", 'NSC-320045', 'NSC-759243', '6M7CVQ8PF8', 'PLF54F8S2F', 'DTXSID6020721', '1Z23WB033I', 'Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-, (+)-', 'Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-, (-)-', '156674-11-2', '.beta.-Hydroxybutyric acid p-phenetidide', 'NCGC00166139-01', '156674-10-1', 'DTXCID40721', 'Bucetina', 'Bucetine', 'Bucetine [INN-French]', 'Bucetinum [INN-Latin]', 'Bucetina [INN-Spanish]', 'Bucetin [INN:BAN:JAN]', 'CAS-1083-57-4', 'CCRIS 2654', 'Hoe 15239', '(+/-)-Bucetin', 'EINECS 214-109-8', 'beta-Hydroxybutyric acid-p-phenetidide', 'UNII-6M7CVQ8PF8', 'UNII-PLF54F8S2F', 'BRN 2725755', 'beta-Oxybuttersaeure-p-phenetidid [German]', 'UNII-1Z23WB033I', 'beta-Oxybuttersaeure-p-phenetidid', 'N-(3-Hydroxybutyryl)-p-phenetidine', 'Bucetin (JAN/INN)', 'BUCETIN [INN]', 'BUCETIN [JAN]', 'BUCETIN [MI]', 'N-[4-(ethyloxy)phenyl]-3-hydroxybutanamide', 'BUCETIN [WHO-DD]', 'Bucetin, analytical standard', '3-hydroxy-p-butyrophenetidid', 'SCHEMBL25373', '4-13-00-01216 (Beilstein Handbook Reference)', 'MLS004773907', 'CHEMBL1697856', 'CHEBI:31311', 'LIAWQASKBFCRNR-UHFFFAOYSA-', 'LIAWQASKBFCRNR-UHFFFAOYSA-N', 'HMS3264H19', 'Pharmakon1600-01505772', '.beta.-Oxybuttersaeure-p-phenetidid', 'BCP10106', 'HY-B0906', 'Tox21_112334', 'Tox21_201816', 'Tox21_302889', 'MFCD00021906', 'NSC320045', 'NSC759243', 's4554', 'AKOS024319288', 'Tox21_112334_1', 'CCG-214013', 'DB13278', 'NSC 320045', 'NSC 759243', '.beta.-Hydroxybutyric acid-p-phenetidide', 'NCGC00166139-02', 'NCGC00166139-03', 'NCGC00256519-01', 'NCGC00259365-01', 'BS-14398', 'SMR001550502', 'N-(4-Ethoxyphenyl)-3-hydroxybutanamide #', 'p-Ethoxy-N-(.beta.-hydroxybutyryl)aniline', 'SBI-0207039.P001', 'H0371', 'NS00001435', 'C71309', 'D01116', 'AB01563248_01', 'EN300-7392996', 'A852163', 'SR-01000872775', 'J-002129', 'Q4982520', 'SR-01000872775-1', 'InChI=1/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)', 'Bucetin', 'Bucetin', '1083-57-4']"	223.120843	0.95168	positive	mcedrug	pluskal_fda_drugs_5005_J5_id
WXURHACBFYSXBI-XHIJKXOTSA-N	WXURHACBFYSXBI	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	diflorasone	['diflorasone', '2557-49-5', 'Diflorasonum', 'Diflorasona', 'Murode', 'Diflorasonum [INN-Latin]', 'Diflorasona [INN-Spanish]', 'EINECS 219-875-7', 'UNII-T2DHJ9645W', 'T2DHJ9645W', 'U 34865', '6alpha,9-Difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', '(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'CHEBI:59750', 'Diflorasone (INN)', 'C22H28F2O5', 'DIFLORASONE [INN]', 'Diflorasonum (INN-Latin)', 'Diflorasona (INN-Spanish)', '(6alpha,11beta,16beta)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', 'Diflorasone [INN:BAN]', '6a,9a-difluoro-16b-methylprednisolone', 'Diflorasone; (6alpha,11beta,16beta)-6,9-Difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione; Pregna-1,4-diene-3,20-dione, 6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methyl- (8CI)', 'Murode (TN)', 'DIFLORASONE [MI]', 'DIFLORASONE [VANDF]', 'SCHEMBL4555', 'DIFLORASONE [WHO-DD]', 'D07AC10', 'WXURHACBFYSXBI-XHIJKXOTSA-N', 'DTXSID201036185', 'BCP29719', 'HY-A0158', 's5360', 'AKOS025401541', 'AC-2167', 'CCG-268770', 'DB00223', 'AS-15781', 'CS-0017488', 'NS00069995', 'D07827', 'EN300-19744559', 'Q-101394', 'Q5275451', '[2-(Cyclohexylthio)-1H-benzimidazol-1-yl]-aceticacid', '(1R,2S,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(1R,2S,8S,10S,11S,13S,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '6.ALPHA.,9-DIFLUORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE', 'diflorasone', 'Diflorasone', '2557-49-5']	410.19048	1.8437	both	mcedrug	pluskal_fda_drugs_5005_J5_id
CKLJMWTZIZZHCS-REOHCLBHSA-N	CKLJMWTZIZZHCS	NC(CC(=O)O)C(=O)O	N[C@@H](CC(=O)O)C(=O)O	L-aspartic acid	['L-aspartic acid', 'aspartic acid', '56-84-8', 'H-Asp-OH', 'L-aspartate', 'Asparagic acid', '(2S)-2-aminobutanedioic acid', 'aspartate', 'Aspatofort', '(S)-2-Aminosuccinic acid', 'L-Aminosuccinic acid', 'L-Asparagic acid', 'Asparaginic acid', 'L-Asparaginic acid', '(S)-Aspartic acid', 'Aspartic acid, L-', '(2S)-Aspartic acid', '(S)-Aminobutanedioic acid', 'L-Aspartinsaeure', 'L-Asparaginsaeure', 'L-Asparaginsyra', 'Acidum asparticum', 'L-(+)-Aspartic acid', 'L-2-Aminobutanedioic acid', 'Aspartate, L-', 'Asparaginsaeure', 'L-Asp', '25608-40-6', '2-aminosuccinic acid', 'Aminosuccinic acid', 'Butanedioic acid, amino-, (S)-', 'Asparaginsaeure [German]', '(+)-Aspartic acid', '(L)-ASPARTIC ACID', 'Acido aspartico', 'Aspartic acid (VAN)', 'Acide aspartique', 'Asparagic acid (VAN)', '(S)-(+)-Aminosuccinic acid', 'Asparaginic acid (VAN)', 'Acide aspartique [INN-French]', 'Acido aspartico [INN-Spanish]', 'HSDB 1430', 'Deamidated asparagine', 'NSC 3973', 'AI3-04461', 'FEMA No. 3565', 'CCRIS 6181', 'Acidum asparticum [INN-Latin]', '6899-03-2', 'CHEBI:17053', 'BRN 1723530', 'UNII-30KYC7MIAI', '30KYC7MIAI', 'L( )-Aminobernsteinsaeure', 'L(+)-Aminobernsteinsaeure', 'asp', 'EINECS 200-291-6', '(S)-2-aminobutanedioic acid', 'C4H7NO4', 'Beta-L-Aspartic Acid', 'FEMA NO. 3656', 'MFCD00002616', '(S)-(+)-Aspartic acid', 'CHEMBL274323', 'DTXSID7022621', 'EC 200-291-6', '(S)-Aspartate', '(+)-Aspartate', 'ASPARTIC ACID (II)', 'ASPARTIC ACID [II]', 'L-Aspartic acid-13C4', '1-Amino-1,2-carboxyethane', 'asparaginsaure', '(S)-Aminobutanedioate', 'ASPARTIC ACID (MART.)', 'ASPARTIC ACID [MART.]', 'ASPARTIC ACID (USP-RS)', 'ASPARTIC ACID [USP-RS]', 'NSC3973', 'ASPARTIC ACID (EP IMPURITY)', 'ASPARTIC ACID [EP IMPURITY]', 'L-Asparticacid', 'l aspartic acid', 'ASPARTIC ACID (EP MONOGRAPH)', 'ASPARTIC ACID [EP MONOGRAPH]', 'ASPARTIC ACID (USP MONOGRAPH)', 'ASPARTIC ACID [USP MONOGRAPH]', 'L- Aspartic acid', 'ALANINE IMPURITY A (EP IMPURITY)', 'ALANINE IMPURITY A [EP IMPURITY]', 'Aspartic Acid [USAN:INN]', '(S)-Aminosuccinic Acid', 'LYSINE ACETATE IMPURITY A (EP IMPURITY)', 'LYSINE ACETATE IMPURITY A [EP IMPURITY]', '4-04-00-02998 (Beilstein Handbook Reference)', '39162-75-9', 'CHEBI:22660', 'Aminosuccinate', 'Asparagate', 'Asparatate', 'NSC-3973', 'aspartic acid,l', 'l-aspartic-acid', 'L-Asparagate', 'L-Aminosuccinate', 'Aspartic acid [USAN:USP:INN]', 'aspartate magnesium', '(L)-Aspartate', 'alpha-Aminosuccinate', '(2S)-Aspartate', 'L-(+)-Aspartate', '[3H]-L-aspartate', 'L-[14C]aspartate', 'L-Aspartic acid, 2', '[3H]L-aspartic acid', '(R)-2-aminosuccinate', '(S)-2-aminosuccinate', 'Tocris-0214', '[3h]-l-asp', '(S)-amino-Butanedioate', 'alpha-Aminosuccinic acid', '(S)-(+)-Aspartate', '[3H]-L-aspartic acid', 'L-Aspartic acid (9CI)', '2-Amino-3-methylsuccinate', 'Biomol-NT_000168', 'bmse000031', 'bmse000875', 'Aspartic acid (USP/INN)', 'ASPARTIC ACID [MI]', 'L-Aspartic acid (JP17)', 'SCHEMBL3231', '(S)-amino-Butanedioic acid', 'ASPARTIC ACID [INN]', 'L-Aspartic acid, >=98%', 'L-Aspartic acid, 99.0%', 'Lopac0_000133', 'ASPARTIC ACID [HSDB]', 'ASPARTIC ACID [INCI]', 'ASPARTIC ACID [USAN]', 'Aspartic acid, L- (8CI)', 'ASPARTIC ACID [VANDF]', 'Aspartic Acid (Aspartic Acid)', 'L-Aspartic acid (H-Asp-OH)', 'L-ASPARTIC ACID [FCC]', 'L-ASPARTIC ACID [JAN]', '(2S)-2-azanylbutanedioic acid', 'BPBio1_001128', 'DTXCID402621', 'GTPL3309', 'GTPL4534', 'ASPARTIC ACID [WHO-DD]', 'L-ASPARTIC ACID [FHFI]', 'BDBM18125', 'L-Aspartic acid, >=98%, FG', 'HMS3260K08', '.alpha.-Aminosuccinic acid, (L)-', '55443-54-4', 'HY-N0666', 'STR04614', 'Tox21_500133', 'HB0374', 'PDSP1_000819', 'PDSP2_000806', 'AKOS006239578', 'AKOS015853957', 'AM81585', 'CCG-204228', 'DB00128', 'LP00133', 'SDCCGSBI-0050121.P002', 'potassium aspartate and magnesium aspart', 'L-Aspartic acid (H-Asp-OH) USP grade', 'NCGC00024499-01', 'NCGC00024499-02', 'NCGC00024499-03', 'NCGC00024499-04', 'NCGC00024499-05', 'NCGC00024499-06', 'NCGC00024499-10', 'NCGC00260818-01', 'BP-13291', 'L-Aspartic acid, Vetec(TM) reagent grade', 'A0546', 'CS-0009701', 'EU-0100133', 'L-Aspartic acid, BioXtra, >=99% (HPLC)', 'NS00074191', 'S5632', 'EN300-64901', 'L-Aspartic acid, BioUltra, >=99.5% (T)', 'A 9256', 'A-9220', 'C00049', 'D00013', 'D70832', 'M03000', 'L-Aspartic acid, SAJ special grade, >=99.0%', 'A817928', 'A824434', 'L-Aspartic acid, reagent grade, >=98% (HPLC)', 'Q178450', 'SR-01000597734', 'SR-01000597734-3', 'F8889-8684', 'Z995084132', 'A4B5FB11-A4B6-4D75-9860-2ACF670700B9', 'Aspartic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Aspartic acid, certified reference material, TraceCERT(R)', 'Aspartic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Aspartic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'L-Aspartic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Aspartic acid, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'Monosodium aspartate', '3792-50-5', 'Sodium L-aspartate', 'L-asparticacid,xsodiumsalt', 'L-Aspartic acid, monosodium salt', 'L-Aspartic aicd (sodium)', 'sodium (2S)-2-amino-4-hydroxy-4-oxobutanoate', 'sodium;(2S)-2-amino-4-hydroxy-4-oxobutanoate', '(S)-2-Aminosuccinic acid, sodium salt', 'L-Aspartic acid, sodium salt (1:1)', 'L-Aspartic acid sodium', 'L-aspartic acid monosodium', 'Monosodium-L-aspartate', 'SV5R735TZQ', 'Aspartate monosodium salt', 'Sodium hydrogen L-aspartate', 'CCRIS 7917', '17090-93-6', 'EINECS 223-264-0', 'UNII-SV5R735TZQ', 'sodium (2S)-2-amino-3-carboxypropanoate', 'L-Aspartate sodium', 'L-Aspartic aicd sodium', 'SCHEMBL120391', 'DTXSID9020904', 'HY-N0666C', 'WTWSHHITWMVLBX-DKWTVANSSA-M', '(S)-2-Aminosuccinic acid sodium salt', 'AKOS025310132', 'L-ASPARTIC ACID MONOSODIUM HYDRATE', 'CS-0021584', 'NS00087056', 'D72536', 'W-106504', 'L-aspartic acid', 'L-Aspartic aicd (sodium)', '3792-50-5']	133.037508	-1.127	missing	mcedrug	pluskal_fda_drugs_5005_J5_id
ZPMNHBXQOOVQJL-UHFFFAOYSA-N	ZPMNHBXQOOVQJL	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	Prucalopride	['Prucalopride', '179474-81-8', 'Motegrity', 'resotrans', '4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide', 'UNII-0A09IUW5TP', 'R093877', '0A09IUW5TP', '4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-7-benzofurancarboxamide', '4-Amino-5-chloro-N-(1-(3-methoxypropyl)piperidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide', 'DTXSID5057670', 'R-093877', 'CHEMBL117287', 'DTXCID2031459', '179474-81-8 (free base)', 'MFCD09837787', '4-amino-5-chloro-N-(1-(3-methoxypropyl)-4-piperidinyl)-2,3-dihydro-1-benzofuran-7-carboxamide', 'PRUCALOPRIDE (MART.)', 'PRUCALOPRIDE [MART.]', '4-Amino-5-chloro-2,3-dihydro-N-(1-(3-methoxypropyl)-4-piperidyl)-7-benzofurancarboxamide', '7-Benzofurancarboxamide, 4-amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-', 'prucalopridum', 'Prucaloprida', 'Prucalopride?', 'R-93877', 'Prucalopride [USAN:INN:BAN]', '4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidyl]-7-benzofurancarboxamide', 'PRUCALOPRIDE [MI]', 'Prucalopride (USAN/INN)', 'PRUCALOPRIDE [INN]', 'PRUCALOPRIDE [USAN]', 'SCHEMBL16952', 'GTPL243', 'PRUCALOPRIDE [WHO-DD]', 'PRUCALOPRIDE [EMA EPAR]', 'A06AX05', 'CHEBI:135552', 'BCPP000099', 'HMS3651F04', 'HMS3748M09', 'HMS3884P20', 'BCP02177', 'EX-A1333', 'Tox21_113885', 'BDBM50122872', 's2875', 'AKOS015951096', 'AM84628', 'CCG-268257', 'DB06480', 'PB31402', '4-amino-5-chloro-N-[1-(3-methoxypropyl)-4-piperidyl]-2,3-dihydrobenzofuran-7-carboxamide', 'NCGC00253867-01', 'NCGC00253867-02', 'AC-23945', 'AS-19549', 'HY-14151', 'SY097702', 'CAS-179474-81-8', 'NS00040685', 'P2467', 'SW219198-2', 'A25458', 'D09205', 'Q68484', 'EN300-7393093', 'L000891', 'SR-01000945275', 'SR-01000945275-1', '4-Amino-5+K445-chloro-2,3-dihydro-benzofuran-7-carboxylic acid [1-(3-methoxy-propyl)-piperidin-4-yl]-amide', '4-Amino-5-chloro-2,3-dihydro-benzofuran-7-carboxylic acid [1-(3-methoxy-propyl)-piperidin-4-yl]-amide', 'Prucalopride (succinate)', '179474-85-2', 'Prucalopride', 'Prucalopride (succinate)', '179474-85-2']	367.166269	1.1353600000000004	positive	mcedrug	pluskal_fda_drugs_5005_J5_id
XJGXCBHXFWBOTN-UHFFFAOYSA-N	XJGXCBHXFWBOTN	O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCn2nc(C(F)(F)F)nc2C1	O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCn2nc(C(F)(F)F)nc2C1	Fluzoparib	['Fluzoparib', 'Fuzuopali', '1358715-18-0', 'Fuzuloparib', 'SHR3162', 'TWF0ML1CK8', 'SHR-3162', 'UNII-TWF0ML1CK8', '4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one', 'HS10160', 'HS-10160', '1(2H)-Phthalazinone, 4-((3-((5,6-dihydro-2-(trifluoromethyl)(1,2,4)triazolo(1,5-a)pyrazin-7(8H)-yl)carbonyl)-4-fluorophenyl)methyl)-', '4-((3-((5,6-Dihydro-2-(trifluoromethyl)(1,2,4)triazolo(1,5-a)pyrazin-7(8H)-yl)carbonyl)-4-fluorophenyl)methyl)-1(2H)-phthalazinone', '4-(4-fluoro-3-(2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)benzyl)phthalazin-1(2H)-one', 'FUZULOPARIB [INN]', 'Fluzoparib (SHR-3162)', 'FLUZOPARIB [WHO-DD]', 'CHEMBL3930624', 'SCHEMBL10025553', 'EX-A8180', 'SHR3162; Fuzuopali; Fuzuloparibum', 's9712', 'SHR3162, HS10160', 'MS-28738', 'HY-114778', 'CS-0064303', 'G17612', 'Fluzoparib', 'Fluzoparib', '1358715-18-0']	472.127087	3.117220000000001	both	mcedrug	pluskal_fda_drugs_5005_J5_id
NXQKSXLFSAEQCZ-SFHVURJKSA-N	NXQKSXLFSAEQCZ	C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1	C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1	Sotorasib	['Sotorasib', 'AMG-510', '2296729-00-3', 'AMG510', 'Lumakras', 'AMG-510 racemate', '2252403-56-6', 'AMG 510', 'Kras G12C inhibitor 9', 'sotorasibum', '4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one', 'Kras mutant-targeting AMG 510', '2B2VM6UC8G', 'Sotorasib [INN]', 'Sotorasib [USAN]', 'UNII-2B2VM6UC8G', 'CHEMBL4535757', 'CHEBI:178199', '2296729-00-3 (racemate)', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one', '(1m)-6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-(propan-2-yl)pyridin-3-yl)-4-((2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl)pyrido(2,3-d)pyrimidin-2(1H)-one', '2296729-66-1', '6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-((2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido(2,3-d)pyrimidin-2-one', 'Pyrido(2,3-d)pyrimidin-2(1H)-one, 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-(1-methylethyl)-3-pyridinyl)-4-((2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl)-', '(1RA)-6-FLUORO-7-(2-FLUORO-6-HYDROXYPHENYL)-4-((2S)-2-METHYL-4-(1-OXOPROP-2-EN-1-YL)PIPERAZIN-1-YL)-1-(4-METHYL-2-(PROPAN-2-YL)PYRIDIN-3-YL)PYRIDO(2,3-D)PYRIMIDIN-2(1H)-ONE', '(1S)-4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one', '6-FLUORO-7-(2-FLUORO-6-HYDROXYPHENYL)-(1M)-1-(4-METHYL-2-(PROPAN-2-YL)PYRIDIN-3-YL)-4-((2S)-2-METHYL-4-(PROP-2-ENOYL)PIPERAZIN-1-YL)PYRIDO(2,3-D)PYRIMIDIN-2(1H)-ONE', 'PYRIDO(2,3-D)PYRIMIDIN-2(1H)-ONE, 6-FLUORO-7-(2-FLUORO-6-HYDROXYPHENYL)-1-(4-METHYL-2-(1-METHYLETHYL)-3-PYRIDINYL)-4-((2S)-2-METHYL-4-(1-OXO-2-PROPEN-1-YL)-1-PIPERAZINYL)-, (1R)-', 'AMG510 racemate', 'compound (R)-38 (PMID: 31820981)', 'compound (R)-38 [PMID: 31820981]', 'Lumykras', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-(propan-2-yl)pyridin-3-yl)-4-((2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl)pyrido(2,3-d)pyrimidin-2(1H)-one', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2(1H)-one', 'Pyrido[2,3-d]pyrimidin-2(1H)-one, 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]-, (1R)-', 'AMG 510 racemate', 'AMG-510(racemate)', 'SOTORASIB [JAN]', 'Sotorasib [USAN:INN]', 'SOTORASIB RACEMATE', 'SOTORASIB [WHO-DD]', 'SOTORASIB [ORANGE BOOK]', 'SCHEMBL20560375', 'GTPL10678', 'C30H30F2N6O3', 'AMG 510 pound>>AMG-510', 'DTXSID001099260', 'GLXC-25372', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]-1H,2H-pyrido[2,3-d]pyrimidin-2-one', 'AMY16918', 'BCP30452', 'BCP33368', 'EX-A3538', 'BDBM50514402', 'NSC818433', 's8830', 'WHO 11370', 'AKOS037649138', 'DB15569', 'NSC-818433', 'AC-35168', 'BA172505', 'BA172506', 'BS-16684', 'HY-114277', 'CS-0081316', 'D70074', 'D77975', 'A930071', 'A934531', 'AMG510 ; AMG 510; AMG-510; AMG510', '(1R)-4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one', '6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one', '6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(2-propanyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(2-propenoyl)-1-piperazinyl]pyrido[2,3-d]pyrimidin-2(1H)-one', 'Sotorasib (racemate)', 'Sotorasib', 'Sotorasib (racemate)', '2252403-56-6']	560.234745	3.4304200000000016	both	mcedrug	pluskal_fda_drugs_5005_J6_id
XAGMUUZPGZWTRP-ZETCQYMHSA-N	XAGMUUZPGZWTRP	CC1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31	C[C@H]1COc2c3c(cc(F)c2C2(N)CC2)c(=O)c(C(=O)O)cn31	Pazufloxacin	['Pazufloxacin', '127045-41-4', 'T-3761', 'Pazufloxacin [INN]', '4CZ1R38NDI', 'DTXSID5046697', '127046-18-8', 'NCGC00167534-01', '(-)-(3S)-10-(1-Aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid', '(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid,10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-', 'DTXCID3026697', 'SMR000466380', 'CCRIS 7312', 'CAS-127045-41-4', 'T 3761', 'UNII-4CZ1R38NDI', 'PZFX', 'Pazufloxacin (JAN/INN)', 'PAZUFLOXACIN [MI]', 'PAZUFLOXACIN [JAN]', 'SCHEMBL34460', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (S)-', 'MLS000759513', 'MLS001424116', 'PAZUFLOXACIN [WHO-DD]', 'CHEMBL240163', 'CHEBI:94700', 'GTPL12410', 'HY-B0724B', 'XAGMUUZPGZWTRP-ZETCQYMHSA-N', 'HMS2051B05', 'HMS2090H07', 'BCP12954', 'LSM-5745', 'RKL10069', 'Tox21_112531', 'BDBM50248017', 'MFCD00865012', 'AKOS015900451', 'Tox21_112531_1', 'AC-3506', 'CCG-100919', 'DB11774', 'GM-1171', 'KS-5008', 'NC00169', 'NCGC00167534-02', '7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 2,3-dihydro-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-, (S)-', 'Pazufloxacin 100 microg/mL in Acetonitrile', 'NS00011865', 'D01153', 'AB00639918-07', 'AB00639918-09', 'AB00639918_10', 'EN300-6733489', 'Pazufloxacin, VETRANAL(TM), analytical standard', 'A908357', 'SR-01000759348', 'J-005457', 'Q3898423', 'SR-01000759348-4', '(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0,5,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '(S)-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', '(S)-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid', '(S)-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid', '7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylicacid,10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-', 'Pazufloxacin (mesylate)', '163680-77-1', 'Pazufloxacin', 'Pazufloxacin (mesylate)', '163680-77-1']	318.101585	1.63964	both	mcedrug	pluskal_fda_drugs_5005_J6_id
MXJWRABVEGLYDG-UHFFFAOYSA-N	MXJWRABVEGLYDG	CCCCOc1ccc(CC(=O)NO)cc1	CCCCOc1ccc(CC(=O)NO)cc1	bufexamac	['bufexamac', '2438-72-4', 'Bufexamic acid', '2-(4-Butoxyphenyl)-N-hydroxyacetamide', 'Parfenac', 'Droxaryl', 'Feximac', 'Malipuran', 'Mofenar', 'Norfemac', 'Paraderm', 'Parfenal', 'Anderm', '4-Butoxy-N-hydroxybenzeneacetamide', 'Bufexamaco', 'Bufexamacum', 'Flogicid', 'p-Butoxyphenylacetohydroxamic acid', '4-Butoxyphenylacetohydroxamic acid', '2-(p-Butoxyphenyl)-acetohydroxamic acid', 'Flogocid N plastigel', 'Acide p-butoxyphenylacethydroxamique', '2-(p-Butoxyphenyl)acetohydroxamic acid', 'Benzeneacetamide, 4-butoxy-N-hydroxy-', 'CP 1044 J3', 'CP 1044', 'CHEBI:31317', 'ACETOHYDROXAMIC ACID, 2-(p-BUTOXYPHENYL)-', 'CP-1044-J3', 'NSC-758153', 'CHEMBL94394', 'MLS000028409', 'DTXSID7045368', '4T3C38J78L', 'J3', 'NCGC00016611-01', 'SMR000058407', 'CAS-2438-72-4', 'Bufessamac [DCIT]', 'DTXCID5025368', 'Bufessamac', 'Droxarol', 'ML392', 'Bufexamacum [INN-Latin]', 'Bufexamaco [INN-Spanish]', 'Bufexamac [INN:BAN:DCF:JAN]', 'SR-01000003067', 'EINECS 219-451-1', '2-(4-butoxyphenyl)acetohydroxamic acid', 'BRN 2646848', 'UNII-4T3C38J78L', 'Acide p-butoxyphenylacethydroxamique [French]', 'Bufexamac,(S)', 'Prestwick_676', 'Anderm (TN)', 'Spectrum_001754', 'Bufexamac (JAN/INN)', 'BUFEXAMAC [INN]', 'BUFEXAMAC [JAN]', 'Opera_ID_1503', 'Prestwick0_000243', 'Prestwick1_000243', 'Prestwick2_000243', 'Prestwick3_000243', 'Spectrum2_001457', 'Spectrum3_000938', 'Spectrum4_001037', 'Spectrum5_001117', 'BUFEXAMAC [MART.]', 'Epitope ID:180855', 'BUFEXAMAC [WHO-DD]', 'cid_2466', 'REGID_for_CID_2466', 'SCHEMBL25215', 'BSPBio_000026', 'KBioGR_001593', 'KBioSS_002234', 'MLS001148632', 'Bufexamac, analytical standard', 'Butoxyphenylacethydroxamic Acid', 'DivK1c_000108', 'SPECTRUM1502003', 'SPBio_001353', 'SPBio_002245', 'BPBio1_000030', 'GTPL7498', 'BUFEXAMAC [EP IMPURITY]', 'BUFEXAMAC [EP MONOGRAPH]', 'BENZYLCHLOROACETYLCARBAMATE', 'HMS500F10', 'KBio1_000108', 'KBio2_002234', 'KBio2_004802', 'KBio2_007370', 'KBio3_001976', 'NINDS_000108', 'HMS1568B08', 'HMS1921B18', 'HMS2095B08', 'HMS2235I13', 'HMS3371K16', 'HMS3656H16', 'HMS3712B08', 'HMS3885K03', 'KUC105648N', 'Pharmakon1600-01502003', 'CAA43872', 'HY-B0494', 'Para-butoxyphenylacetohydroxamic acid', 'Tox21_110522', 'BDBM50015144', 'CCG-39191', 'MFCD00078936', 'NSC758153', 's3023', 'Bufexamac 1.0 mg/ml in Acetonitrile', 'AKOS015895401', 'KUC105648N-02', 'KUC105648N-03', 'Tox21_110522_1', 'DB13346', 'KSC-10-210', 'NSC 758153', 'IDI1_000108', 'KSC-390-003', 'NCGC00016611-02', 'NCGC00016611-03', 'NCGC00016611-04', 'NCGC00016611-05', 'NCGC00016611-06', 'NCGC00016611-07', 'NCGC00016611-09', 'NCGC00016611-10', 'NCGC00021813-03', 'NCGC00021813-04', '2-(4-Butoxy-phenyl)-N-hydroxy-acetamide', '2-(4-Butoxyphenyl)-N-hydroxyacetamide #', 'AC-18729', 'AS-12207', 'KSC-285-073-1', 'SBI-0051694.P002', 'AB00052252', 'B4179', 'FT-0603607', 'NS00000614', 'SW196831-3', 'C74254', 'D01271', 'AB00052252_19', 'AB00052252_20', 'A817259', 'EN300-11686917', 'Q412699', 'J-015485', 'SR-01000003067-3', 'SR-01000003067-4', 'BRD-K36660044-001-15-0', 'Bufexamac, European Pharmacopoeia (EP) Reference Standard', 'A4Z', 'bufexamac', 'Bufexamac', '2438-72-4']	223.120843	1.39628	missing	mcedrug	pluskal_fda_drugs_5005_J6_id
ZPMNHBXQOOVQJL-UHFFFAOYSA-N	ZPMNHBXQOOVQJL	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	Prucalopride	['Prucalopride', '179474-81-8', 'Motegrity', 'resotrans', '4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide', 'UNII-0A09IUW5TP', 'R093877', '0A09IUW5TP', '4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-7-benzofurancarboxamide', '4-Amino-5-chloro-N-(1-(3-methoxypropyl)piperidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide', 'DTXSID5057670', 'R-093877', 'CHEMBL117287', 'DTXCID2031459', '179474-81-8 (free base)', 'MFCD09837787', '4-amino-5-chloro-N-(1-(3-methoxypropyl)-4-piperidinyl)-2,3-dihydro-1-benzofuran-7-carboxamide', 'PRUCALOPRIDE (MART.)', 'PRUCALOPRIDE [MART.]', '4-Amino-5-chloro-2,3-dihydro-N-(1-(3-methoxypropyl)-4-piperidyl)-7-benzofurancarboxamide', '7-Benzofurancarboxamide, 4-amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-', 'prucalopridum', 'Prucaloprida', 'Prucalopride?', 'R-93877', 'Prucalopride [USAN:INN:BAN]', '4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidyl]-7-benzofurancarboxamide', 'PRUCALOPRIDE [MI]', 'Prucalopride (USAN/INN)', 'PRUCALOPRIDE [INN]', 'PRUCALOPRIDE [USAN]', 'SCHEMBL16952', 'GTPL243', 'PRUCALOPRIDE [WHO-DD]', 'PRUCALOPRIDE [EMA EPAR]', 'A06AX05', 'CHEBI:135552', 'BCPP000099', 'HMS3651F04', 'HMS3748M09', 'HMS3884P20', 'BCP02177', 'EX-A1333', 'Tox21_113885', 'BDBM50122872', 's2875', 'AKOS015951096', 'AM84628', 'CCG-268257', 'DB06480', 'PB31402', '4-amino-5-chloro-N-[1-(3-methoxypropyl)-4-piperidyl]-2,3-dihydrobenzofuran-7-carboxamide', 'NCGC00253867-01', 'NCGC00253867-02', 'AC-23945', 'AS-19549', 'HY-14151', 'SY097702', 'CAS-179474-81-8', 'NS00040685', 'P2467', 'SW219198-2', 'A25458', 'D09205', 'Q68484', 'EN300-7393093', 'L000891', 'SR-01000945275', 'SR-01000945275-1', '4-Amino-5+K445-chloro-2,3-dihydro-benzofuran-7-carboxylic acid [1-(3-methoxy-propyl)-piperidin-4-yl]-amide', '4-Amino-5-chloro-2,3-dihydro-benzofuran-7-carboxylic acid [1-(3-methoxy-propyl)-piperidin-4-yl]-amide', 'Prucalopride', 'Prucalopride', '179474-81-8']	367.166269	1.1353600000000004	positive	mcedrug	pluskal_fda_drugs_5005_J6_id
JYXACOFERDBGGQ-RHSMWYFYSA-N	JYXACOFERDBGGQ	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(=NC(C)C)NC(C)C)C2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(=NC(C)C)NC(C)C)[C@H]2SC1	Cefathiamidine	"['Cefathiamidine', '33075-00-2', '8M7CAS5T8L', 'CEFATHIAMIDINE IMPURITY 3', ""(6R,7R)-3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"", ""(6R,7R)-3-(acetoxymethyl)-7-(2-(((Z)-N,N'-diisopropylcarbamimidoyl)thio)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"", 'UNII-8M7CAS5T8L', 'XIANLISU', '3-Chloromethylacetophenone', 'CEFATHIAMIDINE [WHO-DD]', 'CHEMBL4303356', 'CHEBI:134698', 'BCP11974', ""7-(alpha-((N,N'-Diisopropylamidino)thio)acetylamino)cephalosporanic acid"", 'AKOS025311505', 'CCG-269465', '1ST12030', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((((((1-methylethyl)amino)((1-methylethyl)imino)methyl)thio)acetyl)amino)-8-oxo-, (6R-trans)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-, (6R,7R)-', 'AS-16044', 'HY-107329', 'LS-150050', 'CS-0028153', 'S4880', 'D81831', 'A918837', 'Q27270750', ""(7R)-7-(2-((N,N'-DIISOPROPYLAMIDINO)THIO)ACETAMIDO)CEPHALOSPORANIC ACID"", ""5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-((n,n'-diisopropyla"", ""(6R,7R)-3-(Acetoxymethyl)-7-(2-(((E)-N,N'-diisopropylcarbamimidoyl)thio)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"", ""(6R,7R)-7-(2-((N,N'-DIISOPROPYLAMIDINO)THIO)ACETAMIDO)-3-(HYDROXYMETHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID ACETATE (ESTER)"", '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-((ACETYLOXY)METHYL)-7-((2-((((1-METHYLETHYL)AMINO)((1-METHYLETHYL)IMINO)METHYL)THIO)ACETYL)AMINO)-8-OXO-, (6R,7R)-', ""5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-((N,N'-diisopropylamidino)thio)acetamido)-3-(hydroxymethyl)-8-oxo-, acetate"", 'Cefathiamidine', 'Cefathiamidine', '33075-00-2']"	472.145027	0.7837000000000014	positive	mcedrug	pluskal_fda_drugs_5005_J6_id
UVCJGUGAGLDPAA-UHFFFAOYSA-N	UVCJGUGAGLDPAA	O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2	O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2	Ensulizole	['Ensulizole', '27503-81-7', '2-PHENYLBENZIMIDAZOLE-5-SULFONIC ACID', 'Phenylbenzimidazole sulfonic acid', '2-Phenyl-1H-benzo[d]imidazole-5-sulfonic acid', '2-Phenyl-5-benzimidazolesulfonic acid', '1H-Benzimidazole-5-sulfonic acid, 2-phenyl-', '2-phenyl-3H-benzimidazole-5-sulfonic acid', '9YQ9DI1W42', 'DTXSID3038852', '2-phenyl-1H-benzimidazole-5-sulfonic acid', 'PARSOL HS', '1H-Benzimidazole-6-sulfonic acid, 2-phenyl-', '2-Phenyl-1H-benzimidazole-5-sulphonic acid', 'DTXCID1018852', 'NCGC00166262-01', '1H-Benzimidazole-5-sulfonic acid-2-phenyl-', '2-phenyl-1H-1,3-benzodiazole-6-sulfonic acid', 'ENSULIZOLE (MART.)', 'ENSULIZOLE [MART.]', 'ENSULIZOLE (USP-RS)', 'ENSULIZOLE [USP-RS]', '2-Phenyl-1H-benzo[d]imidazole-6-sulfonic acid', 'ENSULIZOLE (USP MONOGRAPH)', 'ENSULIZOLE [USP MONOGRAPH]', 'Ensulizole [INN]', 'CAS-27503-81-7', 'phenylbenzimidazolesulfonic acid', 'ensulizol', 'ensulizolum', 'novantisol', 'UNII-9YQ9DI1W42', 'Ensulizole [USAN:USP:INN]', 'EINECS 248-502-0', '2-Phenylbenzimidazole-5-sulfonicacid', 'MFCD00053007', 'PBSA', 'ENSULIZOLE [MI]', 'Ensulizole (USP/INN)', 'ENSULIZOLE [USAN]', 'EC 248-502-0', 'ENSULIZOLE [WHO-DD]', 'SCHEMBL16277', 'phenylbenzimidazole-sulfonic-acid', 'CHEMBL1987518', 'CHEBI:135132', 'UVCJGUGAGLDPAA-UHFFFAOYSA-N', 'BDBM181124', 'BCP17614', 'Tox21_112381', 'Tox21_200995', 's4419', '2-phenylbenzimidazole-5-sulphonic acid', 'AKOS005381771', 'AKOS006029164', 'Tox21_112381_1', 'US9138393, 2-Phenyl benzimidazole', 'US9144538, 2-Phenyl benzimidazole', 'AT10303', 'CCG-245160', 'DB11115', '2-phenylbenz-imidazole-5-sulphonic acid', 'NCGC00166262-02', 'NCGC00166262-03', 'NCGC00258548-01', 'AC-11988', 'AS-12559', 'HY-109654', '2-phenyl-3H-benzimidazol-1-ium-5-sulfonate', '2-Phenyl-5-benzimidazolesulfonic acid, 96%', 'CS-0033783', 'FT-0613323', 'NS00010386', 'P1670', 'EN300-24969', 'D10005', 'H11816', 'PHENYLBENZIMIDAZOLE SULFONIC ACID [INCI]', 'AB00090049-01', 'Covergirl Outlast Stay Fabulous 3in1 Foundation', 'A819096', 'SR-01000883690', 'Q-200317', 'Q7181424', 'SR-01000883690-1', '2-PHENYLBENZIMIDAZOLE-5-SULFONIC ACID [VANDF]', 'US9138393, 2-Phenyl-5- benzimidazole sulfonic acid', 'FULL SPECTRUM MATTE AMBITION SKIN PRIMER SPF 20', 'Z203045352', 'Covergirl Queen Collection All Day Flawless 3in1 Foundation', 'Ensulizole, United States Pharmacopeia (USP) Reference Standard', '2-Phenyl-5-benzimidazolesulfonic acid, analytical reference material', '2-PHENYLBENZIMIDAZOLE-5-SULFONIC ACID, SECONDARY STANDARD', 'Covergirl TruBlend Base Business Everyday Defense Primer SPF 20', 'Prada Reveal Skin Optimizing Foundation Broad Spectrum SPF 17 Sunscreen', '2-phenyl-7aH-benzimidazole-5-sulfonic acid;2-Phenylbenzimidazole-5-sulfonic Acid', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-805 Ivory', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-810 Classic Ivory', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-820 Creamy Natural', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-825 Buff Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-832 Nude Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-840 Natural Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-842 Medium Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-845 Warm Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-850 Creamy Beige', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-855 Soft Honey', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-857 Golden Tan', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-860 Classic Tan', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-865 Tawny', 'Covergirl Outlast Stay Fabulous 3in1 FoundationBroad spectrum SPF 20-875 Soft Sable', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q800 Sand', 'LOreal Paris Skin Paradise Water Infused Tinted Moisturizer Broad Spectrum SPF 19 Sunscreen', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q805 Amber Glow', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q810 Classic Bronze', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q815 Brulee', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q820 Toffee', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q825 Golden Honey', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q830 Soft Copper', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q835 Mocha', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q840 Almond Glow', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q845 Warm Caramel', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q850 Sheer Espresso', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q855 Spicy Brown', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q860 Rich Mink', 'Covergirl Queen Collection All Day Flawless 3in1 FoundationBroad Spectrum SPF 20-Q865 True Ebony', 'Covergirl Vitalist Healthy Foundation with Vitamins plus Ensulizole Sunscreen Broad Spectrum SPF 20 (All shades)', 'Ensulizole(2-Phenylbenzimidazole 5-sulfonic acid), Pharmaceutical Secondary Standard; Certified Reference Material', 'Lancome Paris Teint Idole Ultra Care and Glow Skincare Foundation Broad Spectrum SPF 27 Sunscreen', 'Ensulizole', 'Ensulizole', '27503-81-7']	274.041213	1.5601499999999997	both	mcedrug	pluskal_fda_drugs_5005_J6_id
CKLJMWTZIZZHCS-REOHCLBHSA-N	CKLJMWTZIZZHCS	NC(CC(=O)O)C(=O)O	N[C@@H](CC(=O)O)C(=O)O	L-aspartic acid	['L-aspartic acid', 'aspartic acid', '56-84-8', 'H-Asp-OH', 'L-aspartate', 'Asparagic acid', '(2S)-2-aminobutanedioic acid', 'aspartate', 'Aspatofort', '(S)-2-Aminosuccinic acid', 'L-Aminosuccinic acid', 'L-Asparagic acid', 'Asparaginic acid', 'L-Asparaginic acid', '(S)-Aspartic acid', 'Aspartic acid, L-', '(2S)-Aspartic acid', '(S)-Aminobutanedioic acid', 'L-Aspartinsaeure', 'L-Asparaginsaeure', 'L-Asparaginsyra', 'Acidum asparticum', 'L-(+)-Aspartic acid', 'L-2-Aminobutanedioic acid', 'Aspartate, L-', 'Asparaginsaeure', 'L-Asp', '25608-40-6', '2-aminosuccinic acid', 'Aminosuccinic acid', 'Butanedioic acid, amino-, (S)-', 'Asparaginsaeure [German]', '(+)-Aspartic acid', '(L)-ASPARTIC ACID', 'Acido aspartico', 'Aspartic acid (VAN)', 'Acide aspartique', 'Asparagic acid (VAN)', '(S)-(+)-Aminosuccinic acid', 'Asparaginic acid (VAN)', 'Acide aspartique [INN-French]', 'Acido aspartico [INN-Spanish]', 'HSDB 1430', 'Deamidated asparagine', 'NSC 3973', 'AI3-04461', 'FEMA No. 3565', 'CCRIS 6181', 'Acidum asparticum [INN-Latin]', '6899-03-2', 'CHEBI:17053', 'BRN 1723530', 'UNII-30KYC7MIAI', '30KYC7MIAI', 'L( )-Aminobernsteinsaeure', 'L(+)-Aminobernsteinsaeure', 'asp', 'EINECS 200-291-6', '(S)-2-aminobutanedioic acid', 'C4H7NO4', 'Beta-L-Aspartic Acid', 'FEMA NO. 3656', 'MFCD00002616', '(S)-(+)-Aspartic acid', 'CHEMBL274323', 'DTXSID7022621', 'EC 200-291-6', '(S)-Aspartate', '(+)-Aspartate', 'ASPARTIC ACID (II)', 'ASPARTIC ACID [II]', 'L-Aspartic acid-13C4', '1-Amino-1,2-carboxyethane', 'asparaginsaure', '(S)-Aminobutanedioate', 'ASPARTIC ACID (MART.)', 'ASPARTIC ACID [MART.]', 'ASPARTIC ACID (USP-RS)', 'ASPARTIC ACID [USP-RS]', 'NSC3973', 'ASPARTIC ACID (EP IMPURITY)', 'ASPARTIC ACID [EP IMPURITY]', 'L-Asparticacid', 'l aspartic acid', 'ASPARTIC ACID (EP MONOGRAPH)', 'ASPARTIC ACID [EP MONOGRAPH]', 'ASPARTIC ACID (USP MONOGRAPH)', 'ASPARTIC ACID [USP MONOGRAPH]', 'L- Aspartic acid', 'ALANINE IMPURITY A (EP IMPURITY)', 'ALANINE IMPURITY A [EP IMPURITY]', 'Aspartic Acid [USAN:INN]', '(S)-Aminosuccinic Acid', 'LYSINE ACETATE IMPURITY A (EP IMPURITY)', 'LYSINE ACETATE IMPURITY A [EP IMPURITY]', '4-04-00-02998 (Beilstein Handbook Reference)', '39162-75-9', 'CHEBI:22660', 'Aminosuccinate', 'Asparagate', 'Asparatate', 'NSC-3973', 'aspartic acid,l', 'l-aspartic-acid', 'L-Asparagate', 'L-Aminosuccinate', 'Aspartic acid [USAN:USP:INN]', 'aspartate magnesium', '(L)-Aspartate', 'alpha-Aminosuccinate', '(2S)-Aspartate', 'L-(+)-Aspartate', '[3H]-L-aspartate', 'L-[14C]aspartate', 'L-Aspartic acid, 2', '[3H]L-aspartic acid', '(R)-2-aminosuccinate', '(S)-2-aminosuccinate', 'Tocris-0214', '[3h]-l-asp', '(S)-amino-Butanedioate', 'alpha-Aminosuccinic acid', '(S)-(+)-Aspartate', '[3H]-L-aspartic acid', 'L-Aspartic acid (9CI)', '2-Amino-3-methylsuccinate', 'Biomol-NT_000168', 'bmse000031', 'bmse000875', 'Aspartic acid (USP/INN)', 'ASPARTIC ACID [MI]', 'L-Aspartic acid (JP17)', 'SCHEMBL3231', '(S)-amino-Butanedioic acid', 'ASPARTIC ACID [INN]', 'L-Aspartic acid, >=98%', 'L-Aspartic acid, 99.0%', 'Lopac0_000133', 'ASPARTIC ACID [HSDB]', 'ASPARTIC ACID [INCI]', 'ASPARTIC ACID [USAN]', 'Aspartic acid, L- (8CI)', 'ASPARTIC ACID [VANDF]', 'Aspartic Acid (Aspartic Acid)', 'L-Aspartic acid (H-Asp-OH)', 'L-ASPARTIC ACID [FCC]', 'L-ASPARTIC ACID [JAN]', '(2S)-2-azanylbutanedioic acid', 'BPBio1_001128', 'DTXCID402621', 'GTPL3309', 'GTPL4534', 'ASPARTIC ACID [WHO-DD]', 'L-ASPARTIC ACID [FHFI]', 'BDBM18125', 'L-Aspartic acid, >=98%, FG', 'HMS3260K08', '.alpha.-Aminosuccinic acid, (L)-', '55443-54-4', 'HY-N0666', 'STR04614', 'Tox21_500133', 'HB0374', 'PDSP1_000819', 'PDSP2_000806', 'AKOS006239578', 'AKOS015853957', 'AM81585', 'CCG-204228', 'DB00128', 'LP00133', 'SDCCGSBI-0050121.P002', 'potassium aspartate and magnesium aspart', 'L-Aspartic acid (H-Asp-OH) USP grade', 'NCGC00024499-01', 'NCGC00024499-02', 'NCGC00024499-03', 'NCGC00024499-04', 'NCGC00024499-05', 'NCGC00024499-06', 'NCGC00024499-10', 'NCGC00260818-01', 'BP-13291', 'L-Aspartic acid, Vetec(TM) reagent grade', 'A0546', 'CS-0009701', 'EU-0100133', 'L-Aspartic acid, BioXtra, >=99% (HPLC)', 'NS00074191', 'S5632', 'EN300-64901', 'L-Aspartic acid, BioUltra, >=99.5% (T)', 'A 9256', 'A-9220', 'C00049', 'D00013', 'D70832', 'M03000', 'L-Aspartic acid, SAJ special grade, >=99.0%', 'A817928', 'A824434', 'L-Aspartic acid, reagent grade, >=98% (HPLC)', 'Q178450', 'SR-01000597734', 'SR-01000597734-3', 'F8889-8684', 'Z995084132', 'A4B5FB11-A4B6-4D75-9860-2ACF670700B9', 'Aspartic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Aspartic acid, certified reference material, TraceCERT(R)', 'Aspartic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Aspartic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'L-Aspartic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Aspartic acid, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-aspartic acid', 'L-Aspartic acid', '56-84-8']	133.037508	-1.127	positive	mcedrug	pluskal_fda_drugs_5005_J6_id
MPMFCABZENCRHV-UHFFFAOYSA-N	MPMFCABZENCRHV	CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O	CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O	tilorone	['tilorone', '27591-97-5', 'Bis-DEAE-fluorenone', 'Tilorone [INN]', 'Tilorona', 'Tiloronum', '9H-Fluoren-9-one, 2,7-bis[2-(diethylamino)ethoxy]-', '2,7-Bis-DEAE-fluorenone', 'Amixin IC', 'Tilorone hydrochloride', '2,7-Bis(2-(diethylamino)ethoxy)-9H-fluoren-9-one', 'O6W7VEW6KS', 'DEAE-F', 'DTXSID1045958', '9H-FLUOREN-9-ONE, 2,7-BIS(2-(DIETHYLAMINO)ETHOXY)-', '2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one', '2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one', 'RMI 10008DA', 'NCGC00095196-01', 'DTXCID9025958', 'Tiloronum [INN-Latin]', 'Tilorona [INN-Spanish]', 'CAS-27591-97-5', 'NSC143969', 'UNII-O6W7VEW6KS', 'BRN 2011558', '2,7-Bis(2-diethylaminoethoxy)fluoren-9-one dihydrochloride', 'Spectrum_000231', 'TILORONE [MI]', 'Spectrum2_001742', 'Spectrum3_001055', 'Spectrum5_001889', 'ChemDiv1_019101', '2,7-bis(2-diethylaminoethyloxy)fluoren-9-one', 'TILORONE [WHO-DD]', '2,7-Bis[2-(diethylamino)ethoxy]-9-fluorenone', 'Tiloron (*dihydrochloride*)', 'Oprea1_331997', 'BSPBio_002610', 'KBioSS_000711', 'Tilorone hydrochloride(USAN)', 'CHEMBL47298', 'DivK1c_000018', 'SCHEMBL352401', 'SPECTRUM2300009', 'SPBio_001844', 'HMS500A20', 'HMS641E05', 'KBio1_000018', 'KBio2_000711', 'KBio2_003279', 'KBio2_005847', 'KBio3_001830', 'CHEBI:109553', 'CHEBI:147347', 'MPMFCABZENCRHV-UHFFFAOYSA-N', 'NINDS_000018', 'HMS1922J22', 'HMS2094I17', 'Pharmakon1600-02300009', 'BCP34398', 'Tox21_111484', 'BDBM50364890', 'CCG-39449', 'NSC759311', 'RMI 10008DA (*dihydrochloride*)', 'AKOS025310183', 'Tox21_111484_1', 'NSC-759311', 'IDI1_000018', 'Bis-DEAE-fluorenone (*dihydrochloride*)', 'NCGC00095196-02', 'NCGC00095196-03', 'NCGC00095196-04', 'NCGC00095196-06', 'NCGC00178576-01', 'AC-24571', 'AS-14877', 'SBI-0052826.P002', 'FT-0718249', 'A26270', '2, 7-bis[2-(diethylamino)ethoxy]fluoren-9-one', 'AB00053319_02', 'A918337', 'SR-05000001961', 'Q-201835', 'Q2028068', 'SR-05000001961-1', 'BRD-K34568562-001-03-5', 'BRD-K34568562-300-01-5', '2, {7-Bis[2-(diethylamino)ethoxy]fluoren-9-one} dihydrochloride', '2,7-bis(2-(diethylamino)ethoxy)-9h-fluoren-9-ondihydrochloride', '2,7-Bis[2-(diethylamino)ethoxy]-9-fluorenone; Bis-DEAE-fluorenone', '9H-Fluoren-9-one, {2,7-bis[2-(diethylamino)ethoxy]-,} dihydrochloride', 'Fluoren-9-one, 2, {7-bis[2-(diethylamino)ethoxy]-,} dihydrochloride', 'Tilorone dihydrochloride', '27591-69-1', 'Tilorone 2HCl', 'Tilorone HCl', 'Tilorone (dihydrochloride)', 'Tilorone hydrochloride [USAN]', 'NSC-143969', '2,7-Bis[2-(diethylamino)ethoxy]-9-fluorenone dihydrochloride', 'BJ507J4LKY', '9H-Fluoren-9-one, 2,7-bis(2-(diethylamino)ethoxy)-, dihydrochloride', '9H-Fluoren-9-one, 2,7-bis[2-(diethylamino)ethoxy]-, dihydrochloride', '2,7-Bis(2-(diethylamino)ethoxy)fluoren-9-one dihydrochloride', '2,7-Bis[2-(diethylamino)ethoxy]fluoren-9-one dihydrochloride', 'Tilorone Hydrochloride (USAN)', '2,7-Bis(2-(Diethylamino)ethoxy)-9H-fluoren-9-one dihydrochloride', 'Bis-deae-fluorenone hydrochloride', 'UNII-BJ507J4LKY', 'Lavomax', 'Amixin', '2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one dihydrochloride', 'Tiloronedihydrochloride', '9H-Fluoren-9-one, 2,7-bis[2-(diethylamino)ethoxy]-, hydrochloride (1:2)', 'SCHEMBL146373', 'Tilorone dihydrochloride, 95%', 'CHEMBL539581', 'BSVYJQAWONIOOU-UHFFFAOYSA-N', 'CHEBI:147356', 'AMY10986', 'BCP18046', 'EX-A5740', 'HY-B1080', 'MFCD00134071', 's5020', 'TILORONE DIHYDROCHLORIDE [MI]', 'AKOS005145903', 'FLUOREN-9-ONE, 2,7-BIS(2-(DIETHYLAMINO)ETHOXY)-, DIHYDROCHLORIDE', 'TILORONE HYDROCHLORIDE [MART.]', 'CCG-269573', 'CS-4636', 'KS-5182', 'TILORONE HYDROCHLORIDE [WHO-DD]', 'T2836', 'D06149', 'J-016822', 'J-524971', 'Q27274704', '2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one;dihydrochloride', 'tilorone', 'Tilorone (dihydrochloride)', '27591-69-1']	410.256943	2.924940000000001	positive	mcedrug	pluskal_fda_drugs_5005_J6_id
VQODGRNSFPNSQE-DVTGEIKXSA-N	VQODGRNSFPNSQE	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O	Betamethasone phosphate	['Betamethasone phosphate', 'Betamethasone 21-phosphate', '360-63-4', 'Betamethasone dihydrogen phosphate', 'YJO1F9W10R', 'CHEBI:68603', '[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate', 'Betamethasone 21-(dihydrogen phosphate)', '(11beta,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate', 'Pregna-1,4-diene-3,20-dione,9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, (11b,16b)-', 'EINECS 206-636-7', 'betamethasone-phosphate', 'Dexamethasone Sodium phosphate Impurity B', 'UNII-YJO1F9W10R', 'SCHEMBL7424', 'IMPURITY B [WHO-IP]', 'CHEMBL1201207', 'DTXSID2047224', 'Betamethasone 21-phosphoric acid', 'BETAMETHASONE PHOSPHORIC ACID', 'AKOS040767747', 'DB14669', 'BETAMETHASONE PHOSPHATE [WHO-DD]', 'BETAMETHASONE PHOSPHATE [WHO-IP]', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, (11beta,16beta)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-beta-methyl-, 21-(dihydrogen phosphate)', 'EN300-19789399', 'Q27137041', 'DEXAMETHASONE SODIUM PHOSPHATE IMPURITY B [EP IMPURITY]', '[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] dihydrogen phosphate', '{2-[(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}phosphonic acid', '9-FLUORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-(PHOSPHATE)', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11,17-DIHYDROXY-16-METHYL-21-(PHOSPHONOOXY)-, (11.BETA.,16.BETA.)-', 'Betamethasone 21-disodium phosphate', 'Betamethasone disodium phosphate', 'Betamethasone Sodium Phosphate, USP', 'SCHEMBL1479317', 'AKOS040744689', '151-73-5', 'Betamethasone phosphate', 'Betamethasone disodium phosphate', '151-73-5']	472.166233	2.0127000000000006	both	mcedrug	pluskal_fda_drugs_5005_J7_id
ALWKGYPQUAPLQC-UHFFFAOYSA-N	ALWKGYPQUAPLQC	CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1	CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1	NEOSTIGMINE	['NEOSTIGMINE', 'Eustigmin', 'Eustigmine', 'Vagostigmine', 'Prostigmine', '59-99-4', 'Prostigmin', 'Juvastigmin', 'Neostigmin', 'Neostigminum', 'Intrastigmina', 'm-Trimethylammoniumphenyldimethylcarbamate', '3-Trimethylammoniumphenyl N,N-dimethylcarbamate', 'Neostigmine [BAN]', 'Neostigmine ion', 'Neostigmine cation', 'CCRIS 3079', 'Neostigmine (cation)', 'HSDB 3921', '(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate', '3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium', 'Neostigmine (BAN)', 'UNII-3982TWQ96G', 'BRN 3615946', 'CHEBI:7514', 'Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-', '3982TWQ96G', 'Prostigmin (TN)', '(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate (ester)', '[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium', 'Ammonium, (m-hydroxyphenyl)trimethyl-, dimethylcarbamate (ester)', 'CHEMBL278020', 'DTXSID1023360', 'Prozerin', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium bromide', '3-{[(dimethylamino)carbonyl]oxy}-N,N,N-trimethylanilinium', 'NEOSTIGMINE (MART.)', 'NEOSTIGMINE [MART.]', '3-((dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium', 'Benzenaminium, 3-[[(dimethylamino)carbonyl]oxy]-N,N,N-trimethyl-', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; sulfonatooxymethane', 'NCGC00163240-01', '3-((dimethylcarbamoyl)oxy)-N,N,N-trimethylanilinium', 'CAS-114-80-7', 'Neostigmina', 'Spectrum_001061', 'NEOSTIGMINE [MI]', 'Prestwick0_000468', 'Prestwick1_000468', 'Prestwick2_000468', 'Prestwick3_000468', 'Spectrum2_001278', 'Spectrum4_000072', 'Spectrum5_001234', 'Lopac-N-2001', 'NEOSTIGMINE [HSDB]', 'bmse000762', 'NEOSTIGMINE [VANDF]', 'Lopac0_000816', 'SCHEMBL34419', 'BSPBio_000576', 'KBioGR_000623', 'KBioSS_001541', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium', 'DivK1c_000165', 'DivK1c_000198', 'SPBio_001276', 'SPBio_002515', 'BPBio1_000634', 'DTXCID703360', 'GTPL8993', 'ALWKGYPQUAPLQC-UHFFFAOYSA-', 'KBio1_000165', 'KBio1_000198', 'KBio2_001541', 'KBio2_004109', 'KBio2_006677', 'ALWKGYPQUAPLQC-UHFFFAOYSA-N', 'NINDS_000165', 'NINDS_000198', 'HMS2089A22', 'BDBM50022775', 'AKOS005711366', 'CCG-204900', 'DB01400', 'IDI1_000165', 'IDI1_000198', 'MLS-0002855', 'NCGC00015730-01', 'NCGC00015730-02', 'NCGC00015730-03', 'NCGC00015730-04', 'NCGC00015730-05', 'NCGC00015730-06', 'NCGC00015730-07', 'NCGC00015730-08', 'NCGC00015730-09', 'NCGC00015730-24', 'NCGC00021658-03', 'SBI-0050793.P004', 'AB00053807', 'NS00001580', 'C07258', 'D08261', 'AB00053807-25', 'AB00053807-26', 'AB00053807_27', 'AB00053807_28', 'AB00053807_29', 'Q410546', 'BRD-K18922609-004-04-1', 'BRD-K18922609-004-14-0', 'InChI=1/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1', 'Neostigmine methyl sulfate', '51-60-5', 'NEOSTIGMINE METHYLSULFATE', 'Syntostigmin', 'Hodostin', 'Neostigmine methylsulphate', 'Neostigmeth', 'Normastigmin', 'Synstigmine', 'Neostigmine metilsulfate', 'Neostigmine (methyl sulfate)', 'Polstigmine', 'Neostigmine methosulfate', 'Eustigmin methyl sulfate', 'Proserine methyl sulfate', 'Stigmanol methyl sulfate', 'Stigmosan methyl sulfate', 'Neostigmine monomethyl sulfate', 'Syntostigmin (injection)', 'Neoeserine methyl sulfate', 'Leostigmine methyl sulfate', 'Kirkstigmine methyl sulfate', 'Philostigmin methyl sulfate', 'Syntostigmin methyl sulfate', 'Vagostigmine methyl sulfate', '3-[[(Dimethylamino)carbonyl]oxy]-N,N,N-trimethylbenzenaminium methyl sulfate', 'Bloxiverz', 'Proserinum', 'Syntostigmine methyl sulfate', 'Eustigmin methylsulfate', 'Synthostigmine methyl sulfate', 'Neostigminmetilsulfat', 'AR-32', 'Neostigmine monomethylsulfate', 'SB-23', 'CCRIS 3274', 'TL-1394', 'GD 65', '(m-Hydroxyphenyl)trimethylammonium methyl sulfate dimethylcarbamate', 'EINECS 200-109-5', 'NSC 93753', 'NSC-93753', '3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium methyl sulfate', 'UNII-98IMH7M386', 'CHEBI:7516', 'Neostigmini metilsulfas', '98IMH7M386', '(3-Hydroxyphenyl)trimethylammonium methyl sulfate dimethylcarbamic ester', '51-60-5 (methylsulfate)', 'Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-, methyl sulfate', 'MLS000028383', 'CHEMBL211471', '(3-(Dimethylcarbamoxy)phenyl)trimethylammonium methyl sulfate', '[3-(Dimethylcarbamoxy)phenyl]trimethylammonium methyl sulfate', '3-(Dimethylcarbamoxy)phenyl trimethylammonium methyl sulfate', '(3-(Dimethylcarbamoyl)oxyphenyl)trimethylammonium methyl sulfate', 'DTXSID40199003', 'Ammonium, (3-(dimethylcarbamoyloxy)phenyl)trimethyl-, methylsulfate', 'Dimethylcarbamic ester of 3-oxyphenyltrimethylammonium methylsulfate', 'Ammonium, (m-hydroxyphenyl)trimethyl-, methyl sulfate, dimethylcarbamate', 'Carbamic acid, N,N-dimethyl-, 3-dimethylaminophenyl ester, methosulfate', 'Carbamic acid, N,N-dimethyl-, 3-(trimethylammonio)phenyl ester, methylsulfate', 'Neostigmine methylsulfate [USP:JAN]', 'MFCD00011796', 'Carbamic acid, dimethyl-, ester with (m-hydroxyphenyl)trimethylammonium methyl sulfate', 'SMR000058592', '[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate', 'Syntostigmin (VAN)', '3-(dimethylcarbamoyloxy)-N,N,N-trimethylbenzenaminium methyl sulfate', '3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium methyl sulfate', 'Neostigmine methylsulfate (USP:JAN)', '(M-HYDROXYPHENYL)TRIMETHYLAMMONIUM METHYL SULPHATE DIMETHYLCARBAMATE', 'BENZENAMINIUM, 3-(((DIMETHYLAMINO)CARBONYL)OXY)-N,N,N-TRIMETHYL-, METHYL SULPHATE', 'NEOSTIGMINE METILSULFATE (MART.)', 'NEOSTIGMINE METILSULFATE [MART.]', 'NEOSTIGMINE METHYLSULFATE (USP-RS)', 'NEOSTIGMINE METHYLSULFATE [USP-RS]', 'NEOSTIGMINE METHYLSULFATE (USP IMPURITY)', 'NEOSTIGMINE METHYLSULFATE [USP IMPURITY]', 'NEOSTIGMINE METILSULFATE (EP MONOGRAPH)', 'NEOSTIGMINE METILSULFATE [EP MONOGRAPH]', 'NEOSTIGMINE METHYLSULFATE (USP MONOGRAPH)', 'NEOSTIGMINE METHYLSULFATE [USP MONOGRAPH]', 'Kirkstigmine', 'Proserin', '[3-(Dimethylcarbamoyl)oxyphenyl]trimethylammonium methyl sulfate', 'Neostigmine metilsulfate; 3-[(Dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium methyl sulfate', 'Bloxiverz (TN)', 'Neostigminemethylsulfate', 'Stiglyn 1:500', 'Opera_ID_536', 'Prostigmin methyl sulfate', 'Prostigmine methyl sulfate', 'Methylsulfate, Neostigmine', 'Neostigmine methyl sulphate', 'SCHEMBL41903', 'MLS001148660', 'MLS001333720', 'NEOSTIGMINE METHYSULFATE', 'HMS500J20', 'DTXCID30121494', 'OSZNNLWOYWAHSS-UHFFFAOYSA-M', 'HMS2234E04', 'HMS3371E13', 'BCP11922', 'HY-B1206', 'NSC93753', 'AKOS015856682', 'Neostigmine methylsulfate (JP17/USP)', 'AC-6847', 'CCG-213722', 'CS-4698', 'NEOSTIGMINE METHYL SULFATE [MI]', 'NEOSTIGMINE METHYLSULFATE [JAN]', 'NEOSTIGMINE METHYLSULFATE [VANDF]', 'NEOSTIGMINE METILSULFATE [WHO-DD]', 'NEOSTIGMINE METILSULFATE [WHO-IP]', 'AS-15291', 'Ammonium, methyl sulfate, dimethylcarbamate', 'Benzenaminium,N,N-trimethyl-, methyl sulfate', 'N0447', 'NS00076290', 'NEOSTIGMINE METHYLSULFATE [GREEN BOOK]', 'NEOSTIGMINI METILSULFAS [WHO-IP LATIN]', 'C08200', 'C75419', 'D00998', 'NEOSTIGMINE METHYLSULFATE [ORANGE BOOK]', 'WLN: 1N1&VOR CK1&1&1 &Q &OSW1', 'EN300-6731072', 'A828681', 'PREVDUO COMPONENT NEOSTIGMINE METHYLSULFATE', 'NEOSTIGMINE METHYLSULFATE COMPONENT OF PREVDUO', 'Q27107519', 'Z2037281404', '(3-(dimethylcarbamoyloxy)phenyl)trimethyl-ammoniumethylsulfate', '(3-Dimethylcarbamoyloxyphenyl)trimethylammonium Methyl Sulfate', '(3-Hydroxyphenyl)trimethylammonium Methyl Sulfate Dimethylcarbamate', '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; methyl sulfate', '3-(Dimethylcarbamoyloxy)-N,N,N-trimethylanilinium  methyl  sulfate', '3-[[(Dimethylamino)carbonyl]oxy]-N,N,N-trimethylbenzaminium bromide', 'Dimethylcarbamic ester of 3-oxyphenyltrimethylammonium methylsulfato', '[3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium; methyl sulfate', '3-(N,N-Dimethylcarbamoyloxy)-N,N,N,-trimethylanilinium methyl sulfate', 'Carbamic acid, ester with (m-hydroxyphenyl)trimethylammonium methyl sulfate', 'Carbamic acid,N-dimethyl-, 3-(trimethylammonio)phenyl ester, methyl sulfate', 'Neostigmine methyl sulfate, European Pharmacopoeia (EP) Reference Standard', 'Neostigmine methyl sulfate, United States Pharmacopeia (USP) Reference Standard', 'NEOSTIGMINE', 'Neostigmine (methyl sulfate)', '51-60-5']	223.144104	1.10068	positive	mcedrug	pluskal_fda_drugs_5005_J7_id
CJOFXWAVKWHTFT-XSFVSMFZSA-N	CJOFXWAVKWHTFT	COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1	COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1	fluvoxamine	"['fluvoxamine', '54739-18-3', 'Fluvoxamina', 'Fluvoxaminum', 'Fluvoxaminum [INN-Latin]', 'Fluvoxamina [INN-Spanish]', 'UNII-O4L1XPO44W', 'O4L1XPO44W', 'Fluvoxamine (INN)', '2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine', 'CHEBI:5138', 'DTXSID2044002', '(Z)-Fluvoxamine', 'N06AB08', 'CHEMBL814', 'DTXCID0024002', 'FLUVOXAMINE [INN]', 'Fluvoxaminum (INN-Latin)', 'Fluvoxamina (INN-Spanish)', 'Fluvoxamine [INN:BAN]', '(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime', '1-Pentanone, 5-methoxy-1-(4-(trifluoromethyl)phenyl)-, O-(2-aminoethyl)oxime, (E)-', '1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-,O-(2-aminoethyl)oxime, (1E)-', 'DU-23000', ""5-Methoxy-4'-(trifluoromethyl)valerophenone (E)-O-(2-aminoethyl)oxime"", 'CAS-54739-18-3', '(1E)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl)oxime', '(E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl) oxime', 'NCGC00018193-06', 'FVX', 'U-23000', 'FLUVOXAMINE [MI]', 'Prestwick2_000995', 'Prestwick3_000995', 'FLUVOXAMINE [VANDF]', 'Lopac0_000495', 'SCHEMBL33983', 'BSPBio_001089', 'FLUVOXAMINE [WHO-DD]', 'BIDD:GT0609', 'BPBio1_001199', '1-PENTANONE, 5-METHOXY-1-(4-(TRIFLUOROMETHYL)PHENYL)-, O-(2-AMINOETHYL)OXIME, (1E)-', 'HY-B0103', 'Tox21_110837', 'BDBM50028091', 'AKOS016003882', 'Tox21_110837_1', 'AC-1679', 'CCG-204586', 'CS-1840', 'DB00176', 'SDCCGSBI-0050479.P002', '(E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)-pentan-1-one O-(2-aminoethyl) oxime', 'NCGC00018193-04', 'NCGC00018193-05', 'NCGC00018193-07', 'NCGC00018193-08', 'NCGC00018193-11', 'NCGC00018193-21', 'NCGC00021870-04', 'NCGC00021870-05', '1ST10471', 'AS-15332', 'AB00514702', 'NS00076355', 'C07571', 'D07984', 'AB00513735_05', 'AB00513735_06', 'EN300-1709091', 'A830353', 'BRD-K53517854-050-03-2', 'Q27259474', ""(E)-5-Methoxy-4'-(trifluormethyl)valerophenon-O-(2-aminoethyl)oxim"", '(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine', '(E)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine', '(E)-5-(Methoxy-d3)-1-[4-(triflurormethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime', '2-(((E)-(5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)amino)oxy)ethan-1-amine', '2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine', 'O-(2-aminoethyl)-N-((1E)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)hydroxylamine', 'Fluvoxamine (maleate)', '61718-82-9', 'fluvoxamine', 'Fluvoxamine (maleate)', '61718-82-9']"	318.155513	3.092080000000001	positive	mcedrug	pluskal_fda_drugs_5005_J7_id
ANZXOIAKUNOVQU-UHFFFAOYSA-N	ANZXOIAKUNOVQU	CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1	CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1	Bambuterol	['Bambuterol', '81732-65-2', 'Bambec', 'Bambuterolum', 'Bambuterol (INN)', 'CHEBI:553827', '[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate', 'Y1850G1OVC', '(+-)-5-(2-(tert-Butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)', 'Bambuterolum [Latin]', 'Oxeol', 'BAMBUTEROL [INN]', 'KWD-2183', '(+/-)-Bambuterol;KWD-2183', '(+/-)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)', 'terbutaline bisdimethylcarbamate', 'Bambuterol [INN:BAN]', 'UNII-Y1850G1OVC', 'terbutaline bis(dimethylcarbamate)', 'BAMBUTEROL [MI]', 'Prestwick0_000361', 'Prestwick1_000361', 'Prestwick2_000361', 'Prestwick3_000361', '5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)', 'SCHEMBL4431', 'BAMBUTEROL [WHO-DD]', 'BSPBio_000481', 'MLS002153785', '()-Bambuterol;KWD-2183', 'SPBio_002402', 'BPBio1_000531', 'CHEMBL521589', 'GTPL6601', 'DTXSID5048550', 'ANZXOIAKUNOVQU-UHFFFAOYSA-N', 'GLXC-25236', 'HMS2089J18', 'HMS2230O15', 'HMS3373N13', 'BCP21793', 'BDBM50235800', 'AKOS005574764', 'CS-3157', 'DB01408', '( inverted exclamation markA)-Bambutero', 'NCGC00179546-01', 'NCGC00179546-02', 'AC-35438', 'HY-17501', 'SMR001233168', 'SBI-0207028.P001', 'NS00003068', 'D07377', 'A840189', 'L004435', 'Q3633651', 'SR-05000001470-1', 'BRD-A17462676-003-03-3', 'BRD-A17462676-003-06-6', '(RS)-5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)', '5-(2-(tert-butylamino)-1-hydroxyethyl)-1,3-phenylene bis(dimethylcarbamate)', '[3-[2-(tert-butylamino)-1-oxidanyl-ethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate', 'N,N-dimethylcarbamic acid [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[dimethylamino(oxo)methoxy]phenyl] ester', 'Bambuterol hydrochloride', '81732-46-9', 'Bambuterol', 'Bambuterol hydrochloride', '81732-46-9']	367.210721	1.24937	positive	mcedrug	pluskal_fda_drugs_5005_J7_id
APTGJECXMIKIET-WOSSHHRXSA-N	APTGJECXMIKIET	C#CC1(OC(=O)CCCCCC)CCC2C3CCC4=CC(=O)CCC4C3CCC21C	C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	Norethisterone enanthate	['Norethisterone enanthate', '3836-23-5', 'NORETHINDRONE ENANTHATE', 'Noristerat', 'Norethisterone enantate', 'Norigest', 'Norethisterone oenanthate', 'Norlutin enanthate', 'SH 393', '[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate', 'HY3S2K0J0F', 'NEE', 'DTXSID2048664', 'CHEBI:34894', '17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one', 'NSC-22846', 'Norethisterone Enantate (Norethindrone Enanthate)', 'Sovel', '19-Norpregn-4-en-20-yn-3-one, 17-[(1-oxoheptyl)oxy]-, (17a)-', 'UNII-HY3S2K0J0F', 'CCRIS 6526', '17alpha-Ethynyl-19-nortestosterone enanthate', 'Noristerat (TN)', 'NCGC00182712-01', '17alpha-Ethynyl-19-nortestosterone 17-heptanoate', 'EINECS 223-326-7', 'LG 202', 'BRN 3176529', 'norethindrone heptanoate', 'norethisterone-enanthate', '17alpha-Ethinyl-19-nortestosterone enanthate', '17-alpha-Ethinyl-19-nortestosterone enanthate', 'SCHEMBL354296', '17-alpha-Ethynyl-17-beta-heptanoyloxy-4-estren-3-one', '17-beta-Heptanoyloxy-17-alpha-ethynyl-4-oestren-3-one', '19-nor-17alpha-Pregnen-20-ynone, 17beta-heptanoyloxy-', 'CHEMBL3187229', 'DTXCID9028590', '3-oxo-19-nor-17alpha-pregn-4-en-20-in-17-yl-heptanot', 'BCP10922', 'HY-A0285', 'Norethindrone enanthate;Norethisterone heptanoate; Norigest; Noristerat; SH 8.0393; ZK 5410', 'NSC22846', 'Tox21_113027', '19-Nor-17alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-, heptanate', 's6589', '19-Norpregn-4-en-20-yn-3-one, 17-((1-oxoheptyl)oxy)-, (17alpha)-', 'AKOS015896289', 'AC-6835', 'DB14678', 'NORETHISTERONE ENANTATE [MART.]', 'ZK-5410', 'NORETHISTERONE ENANTATE [WHO-DD]', 'NORETHISTERONE ENANTATE [WHO-IP]', 'AS-13385', 'CAS-3836-23-5', 'SH-8.0393', 'CS-0019768', 'NORETHISTERONI ENANTAS [WHO-IP LATIN]', 'NS00030374', '17.alpha.-Ethinyl-19-nortestosterone enanthate', '17.alpha.-Ethynyl-19-nortestosterone enanthate', 'D08285', '17.alpha.-Ethynyl-19-nortestosterone 17-heptanoate', 'Q7050956', 'WLN: L E5 B666 OV MUTJ E1 FOV6 F1UU1', '19-Nor-17.alpha.-pregn-4-en-20-yn-3-one, heptanate', '19-Nor-17.alpha.-pregn-4-en-20-yn-3-one, heptanoate', '17.alpha.-Ethynyl-17.beta.-heptanoyloxy-4-estren-3-one', '19-Nor-17-alpha-pregnen-20-ynone, 17-beta-heptanoyloxy-', '19-nor-17.alpha.-Pregnen-20-ynone, 17.beta.-heptanoyloxy-', '(17alpha)-17-((1-Oxoheptyl)oxy)-19-norpregn-4-en-20-yn-3-one', '19-Nor-17alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-, heptanoate', '19-NORPREGN-4-EN-20-YN-3-ONE, 17-((1-OXOHEPTYL)OXY)-, (17.ALPHA.)-', 'Norethisterone enanthate', 'Norethisterone enanthate', '3836-23-5']	410.282095	6.013800000000007	positive	mcedrug	pluskal_fda_drugs_5005_J7_id
BJCJYEYYYGBROF-UHFFFAOYSA-N	BJCJYEYYYGBROF	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1	Flumatinib	['Flumatinib', '895519-90-1', 'flumbatinib', 'HH-GV678', 'HHGV678', 'Flumatinib free base', 'HHGV-678', 'R4009Y24AI', '895519-90-1 (free base)', '4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide', 'BenzaMide, 4-[(4-Methyl-1-piperazinyl)Methyl]-N-[6-Methyl-5-[[4-(3-pyridinyl)-2-pyriMidinyl]aMino]-3-pyridinyl]-3-(trifluoroMethyl)-', 'N-(6-methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide', 'HH-GV-678', 'UNII-R4009Y24AI', 'Hansoh Xinfu', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-3-PYRIDINYL)-3-(TRIFLUOROMETHYL)-', 'flumatinib (pseudo INN)', 'FLUMBATINIB [INN]', 'FLUMATINIB [WHO-DD]', 'GTPL9913', 'SCHEMBL4883843', 'CHEMBL3545413', 'DTXSID60237779', 'BJCJYEYYYGBROF-UHFFFAOYSA-N', 'BCP23797', 'EX-A3572', 'VKB51990', 'BDBM50529313', 'NSC830368', 'AKOS030526971', 'CS-5550', 'DB11904', 'NSC-830368', 'SB17192', 'NCGC00378614-01', '4-(4-Methylpiperazin-1-ylmethyl)-N-(6-methyl-5-(4-pyridin-3-ylpyrimidin-2-ylamino)pyridin-3-yl)-3-trifluoromethylbenzamide', 'HY-13904', 'MS-30208', 'FT-0739882', 'NS00072911', 'F85380', 'Q27287759', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-(6-METHYL-5-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PYRIDIN-3-YL)-3-TRIFLUOROMETHYL-BENZAMIDE', 'Flumatinib', 'Flumatinib', '895519-90-1']	562.241642	3.2634300000000023	both	mcedrug	pluskal_fda_drugs_5005_J7_id
SOYKEARSMXGVTM-HNNXBMFYSA-N	SOYKEARSMXGVTM	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1	DEXCHLORPHENIRAMINE	"['DEXCHLORPHENIRAMINE', '25523-97-1', 'D-Chlorpheniramine', '(+)-Chlorpheniramine', 'Phendextro', 'Polaramin', 'Dapriton', 'Fortamine', 'Isomerine', 'Trenelone', 'Dexclorfeniramina', 'Dexchlorpheniraminum', 'Chlo-amine', 'Chlorpheniramine, d-', 'Chlorpheniramine d-form', 'Chlorphenamine, (s)-', 'Chlorpheniramine, (s)-', 'HSDB 3054', 'd-Chloropheniramine', 'EINECS 247-073-7', 'UNII-3Q9Q0B929N', 'CHEBI:4464', 'Dexclorfeniramina [INN-Spanish]', '(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine', 'Dexchlorpheniraminum [INN-Latin]', '3Q9Q0B929N', 'D-2-(p-Chloro-alpha-(2-dimethylaminoethyl)benzyl)pyridine', 'Pyridine, 2-(p-chloro-alpha-(2-(dimethylamino)ethyl)benzyl)-', 'DTXSID50180225', '2-Pyridinepropanamine, gamma-(4-chlorophenyl)-N,N-dimethyl-, (S)-', ""(+)-3-p-Chlorphenyl-3-pyrid-2'-ylpropyl)dimethylamin"", '(S)-gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine', 'dexclorfeniramine', '(+)-N,N-Dimethyl-(3-(4-chlorphenyl)-3-(2-pyridyl)propyl)amin', 'Dexchlorpheniramine (INN)', 'Dexclorfeniramina (INN-Spanish)', 'DEXCHLORPHENIRAMINE [INN]', 'Dexchlorpheniraminum (INN-Latin)', '[(3S)-3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine', '(S)-(+)-2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine', 'Dexchlorpheniramine [INN:BAN]', 'desclorfeniramina', '(S)-(+)-2-(p-chloro-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine', 'Dapriton (TN)', 'SCHEMBL3538', 'Lopac0_000264', 'BIDD:GT0027', 'GTPL1210', 'CHEMBL1201353', 'DEXCHLORPHENIRAMINE [HSDB]', 'DTXCID60102716', 'R06AB02', 'DEXCHLORPHENIRAMINE [VANDF]', 'DEXCHLORPHENIRAMINE [WHO-DD]', 'CHLORPHENIRAMINE D-FORM [MI]', 'PDSP1_000611', 'PDSP2_000608', 'AKOS025310177', 'CCG-204359', 'DB13679', 'SDCCGSBI-0050252.P003', 'NCGC00162110-01', 'NCGC00162110-02', 'NCGC00162110-03', 'NCGC00162110-07', 'D-2-', 'SBI-0050252.P002', 'HY-117501', 'NS00098761', 'C06946', 'D07803', 'AB00698452_07', 'AB00698452_08', 'EN300-18563907', 'Q937085', '(3S)-3-(4-chlorophenyl)-N, N-dimethyl-3-pyridin-2-ylpropan-1-amine', '(S)-3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine', '2-PYRIDINEPROPANAMINE, .GAMMA.-(4-CHLOROPHENYL)-N,N-DIMETHYL-, (.GAMMA.S)-', '2-PYRIDINEPROPANAMINE, gamma-(4-CHLOROPHENYL)-N,N-DIMETHYL-, (gammaS)-', 'Dexchlorpheniramine maleate', '2438-32-6', 'Polaramine', '(+)-Chlorpheniramine maleate', 'Dexchloropheniramine maleate', 'd-Chlorpheniramine maleate', 'Mylaramine', 'Dextrochlorpheniramine maleate', 'Dexchlorpheniramine (maleate)', 'Chlorpheniramine d-form maleate', 'S-(+)-Chlorpheniramine maleate salt', 'DeXchlorpheniramine Maleate, USP', 'UNII-B10YD955QW', 'B10YD955QW', 'CHEBI:4465', 'Chlorpheniramine maleate, (s)-', 'S-(+)-Chlorpheniramine maleate', '(S)-Chlorpheniramine Maleate Salt', 'EINECS 219-450-6', 'NSC-759156', 'Dexchlorpheniramine maleate (USP)', 'Dexchlorpheniramine maleate [USP]', 'MFCD00079046', 'NSC 759156', '(+)-2-(p-Chloro-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine maleate (1:1)', '(Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine', '(S)-3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate', '(gamma-(4-Chlorophenyl)-pyridine-2-propyl)(dimethyl)ammonium hydrogen (Z)-maleate', '2-Pyridinepropanamine, gamma-(4-chlorophenyl)-N,N-dimethyl-, (S)-, (Z)-2-butenedioate (1:1)', 'Pyridine, 2-(p-chloro-alpha-(2-(dimethylamino)ethyl)benzyl)-, maleate (1:1), (+)-', 'DEXCHLORPHENIRAMINE MALEATE (USP-RS)', 'DEXCHLORPHENIRAMINE MALEATE [USP-RS]', 'DEXCHLORPHENIRAMINE MALEATE (EP IMPURITY)', 'DEXCHLORPHENIRAMINE MALEATE [EP IMPURITY]', 'DEXCHLORPHENIRAMINE MALEATE (EP MONOGRAPH)', 'DEXCHLORPHENIRAMINE MALEATE (USP MONOGRAPH)', 'DEXCHLORPHENIRAMINE MALEATE [EP MONOGRAPH]', 'DEXCHLORPHENIRAMINE MALEATE [USP MONOGRAPH]', 'SR-01000075763', 'polar amine', 'Rescon JR', 'Rescon MX', 'Mylaramine (TN)', 'Polaramine (TN)', 'POLMON', 'RYCLORA', 'Dexchlorpheniraminmaleat', '(2Z)-but-2-enedioic acid; [(3S)-3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine', 'MLS001401384', 'SCHEMBL119500', 'CHEMBL1200927', 'DTXSID001017216', 'HMS2052E15', 'HMS2233I15', 'HMS3260F10', 'd-Chlorpheniramine maleate (JP17)', 'HY-B1062', 'Tox21_500264', 'BDBM50247890', 'AKOS015962825', 'CCG-101121', 'CS-4618', 'DB09555', 'LP00264', 'NC00371', 'D-CHLORPHENIRAMINE MALEATE [JAN]', 'NCGC00093722-01', 'NCGC00093722-02', 'NCGC00093722-03', 'NCGC00260949-01', '2-Pyridinepropanamine, .gamma.-(4-chlorophenyl)-N,N-dimethyl-, (S)-, (Z)-2-butenedioate (1:1)', 'AC-19009', 'AS-17464', 'SMR000471617', 'DEXCHLORPHENIRAMINE MALEATE [VANDF]', 'DEXCHLORPHENIRAMINE MALEATE [WHO-DD]', 'CHLORPHENIRAMINE D-FORM MALEATE [MI]', 'EU-0100264', 'C 4915', 'C07783', 'D00668', 'G12280', 'DEXCHLORPHENIRAMINE MALEATE [ORANGE BOOK]', 'EN300-1273237', 'A924268', 'SR-01000075763-1', 'SR-01000075763-4', 'Q27106393', '(gammaS)-gamma-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine maleate', '(S)-gamma-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine maleate salt', 'Dexchlorpheniramine maleate, European Pharmacopoeia (EP) Reference Standard', 'gammaS-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine, 2Z-butenedioate', '(+)-2-(P-CHLORO-.ALPHA.-(2-(DIMETHYLAMINO)ETHYL)BENZYL)PYRIDINE MALEATE (1:1)', '(+)-2-(p-Chloro-alpha-(2-(dimethylamino)ethyl)benzyl)pyridine Maleate(1:1)', '(gamma-(4-Chlorophenyl)-pyridine-2-propyl)(dimethyl)ammonium hydrogen(Z)-maleate', 'Dexchlorpheniramine maleate, United States Pharmacopeia (USP) Reference Standard', 'Brompheniramine Maleate Imp. B (EP); Brompheniramine Imp. B (EP); Dexchlorpheniramine Maleate; Brompheniramine Maleate Imp. B (EP) as Maleate; Brompheniramine Maleate Impurity B as Maleate; Brompheniramine Impurity B as Maleate', 'DEXCHLORPHENIRAMINE', 'Dexchlorpheniramine (maleate)', '2438-32-6']"	274.123676	3.7091800000000026	positive	mcedrug	pluskal_fda_drugs_5005_J7_id
AELCINSCMGFISI-DTWKUNHWSA-N	AELCINSCMGFISI	NC1CC1c1ccccc1	N[C@@H]1C[C@H]1c1ccccc1	tranylcypromine	"['tranylcypromine', '155-09-9', '(1R,2S)-2-phenylcyclopropan-1-amine', '3721-26-4', '(1R,2S)-2-phenylcyclopropanamine', 'Parnate', '95-62-5', 'Transamine', 'Tranilcipromina', 'Parnitene', 'Tranylcyprominum', 'trans-2-Phenylcyclopropylamine', 'Cyclopropanamine, 2-phenyl-, (1R,2S)-rel-', 'd-Tranylcypromine', '(1R,2S)-2-phenyl-cyclopropylamine', '(1r,2s)-rel-2-phenylcyclopropanamine', 'SKF Trans-385', 'SKF 385', 'trans-DL-2-Phenylcyclopropylamine', '(1R,2S)-tranylcypromine', '(+)-(R)-Tranylcypromine', 'NSC 80664', 'Jatrosom', 'UNII-3E3V44J4Z9', 'CCRIS 3344', 'l-Tranylcypromine', 'HSDB 3404', '3E3V44J4Z9', 'EINECS 205-841-9', 'trans-2-phenylcyclopropanamine', 'BRN 3195803', 'CHEMBL1179', 'trans-2-phenyl-cyclopropylamine', 'Tranylcyprominum [INN-Latin]', 'Tranilcipromina [INN-Spanish]', 'DTXSID2023694', '3-12-00-02797 (Beilstein Handbook Reference)', 'trans-2-Phenylcyclopropylamine hydrochloride', 'Racemic Tranylcypromine', 'Cyclopropanamine, 2-phenyl-, (1S,2R)-', 'rac-(1R,2S)-2-phenylcyclopropan-1-amine', 'trans-(-)-2-Phenylcyclopropanamine', 'Cyclopropanamine, 2-phenyl-, trans-(.+/-.)-', 'Cyclopropylamine, 2-phenyl-, trans-(.+/-.)-', 'Tranylcyprominum (INN-Latin)', 'Tranilcipromina (INN-Spanish)', 'NSC-80664', '2-Phenyl-1-aminocyclopropane, trans-', 'Parnate (Salt/Mix)', '(rel)-Tranylcypromine', 'SKF-trans-385', '2-Phenyl-cyclopropylamine', 'Cyclopropylamine, 2-phenyl-, (1S-trans)-', '(.+/-.)-Tranylcypromine', 'TRANYLCYPROMINE [INN]', 'Tranylcypromine [INN:BAN]', 'trans-2-phenylcyclopropan-1-amine', 'Tranylcypromin', 'trans 2 Phenylcyclopropylamine', 'trans amine', 'trans-amine', 'NSC80664', 'Cyclopropanamine, 2-phenyl-, trans-(+-)-', 'MFCD00865363', '(+/-)-trans-2-phenylcyclopropylamine', '(.+/-.)-trans-2-Phenylcyclopropamine', 'rel-Tranylcypromine', '(.+/-.)-trans-2-Phenylcyclopropylamine', '(1R*,2S*)-2-phenylcyclopropan-1-amine', 'GJZ', 'BRN 2802413', 'MFCD00001302', '(1R,2S)-rel-2-phenylcyclopropan-1-amine', 'Cyclopropylamine, 2-phenyl-, trans-(-)-', 'Cyclopropanamine, 2-phenyl-, (1R-trans)-', 'Cyclopropylamine, 2-phenyl-, trans-(+-)-', 'Prestwick0_000173', 'Prestwick1_000173', 'Prestwick2_000173', 'Lopac-P-8511', 'CBChromo1_000132', 'TRANYLCYPROMINE [MI]', 'SCHEMBL34339', 'TRANYLCYPROMINE [HSDB]', 'SPBio_001986', 'TRANYLCYPROMINE [VANDF]', 'CHEBI:9652', 'trans-2-phenyl cyclopropylamine', '(1R,2S)-trans-tranylcypromine', 'TRANYLCYPROMINE [WHO-DD]', '(Trans)-2-phenylcyclopropanamine', '[trans-2-phenylcyclopropyl]amine', 'CHEBI:94631', 'cid_2723716', 'N06AF04', 'CHEBI:131510', '(1r,2s)-2-phenylcyclopropylamine', 'DTXCID501473942', 'DTXSID201015773', '[(trans)-2-phenylcyclopropyl]amine', 'AMY35672', ""SKF 385'"", '(+-)-trans-2-phenylcyclopropylamine', 'BDBM50240772', 'NSC789036', 'PDSP2_001079', 'PDSP2_001080', '(1R-trans)-2-phenyl-cyclopropanamine', 'AKOS006282586', '(1R,2S)-2-phenyl-1-cyclopropanamine', 'NSC-789036', '(1R,2S)-(-)-2-phenylcyclopropylamine', 'NCGC00015848-01', 'NCGC00015848-07', 'NCGC00015848-09', '(tranylcypromine)2-Phenyl-cyclopropylamine', 'AC-15970', 'BS-50045', 'CS-0099373', 'trans-(1R,2S)-2-Phenylcyclopropan-1-amine', 'EN300-197006', 'EN300-253001', 'A857918', 'A902847', 'BRD-K47029922-003-03-4', '(1R,2S)(c)\\rel-2(c)\\phenylcyclopropan(c)\\1(c)\\amine', 'Tranylcypromine (hemisulfate)', '13492-01-8', 'tranylcypromine', 'Tranylcypromine (hemisulfate)', '13492-01-8']"	133.089149	1.4464899999999998	positive	mcedrug	pluskal_fda_drugs_5005_J7_id
CJOFXWAVKWHTFT-XSFVSMFZSA-N	CJOFXWAVKWHTFT	COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1	COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1	fluvoxamine	"['fluvoxamine', '54739-18-3', 'Fluvoxamina', 'Fluvoxaminum', 'Fluvoxaminum [INN-Latin]', 'Fluvoxamina [INN-Spanish]', 'UNII-O4L1XPO44W', 'O4L1XPO44W', 'Fluvoxamine (INN)', '2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine', 'CHEBI:5138', 'DTXSID2044002', '(Z)-Fluvoxamine', 'N06AB08', 'CHEMBL814', 'DTXCID0024002', 'FLUVOXAMINE [INN]', 'Fluvoxaminum (INN-Latin)', 'Fluvoxamina (INN-Spanish)', 'Fluvoxamine [INN:BAN]', '(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime', '1-Pentanone, 5-methoxy-1-(4-(trifluoromethyl)phenyl)-, O-(2-aminoethyl)oxime, (E)-', '1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-,O-(2-aminoethyl)oxime, (1E)-', 'DU-23000', ""5-Methoxy-4'-(trifluoromethyl)valerophenone (E)-O-(2-aminoethyl)oxime"", 'CAS-54739-18-3', '(1E)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl)oxime', '(E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl) oxime', 'NCGC00018193-06', 'FVX', 'U-23000', 'FLUVOXAMINE [MI]', 'Prestwick2_000995', 'Prestwick3_000995', 'FLUVOXAMINE [VANDF]', 'Lopac0_000495', 'SCHEMBL33983', 'BSPBio_001089', 'FLUVOXAMINE [WHO-DD]', 'BIDD:GT0609', 'BPBio1_001199', '1-PENTANONE, 5-METHOXY-1-(4-(TRIFLUOROMETHYL)PHENYL)-, O-(2-AMINOETHYL)OXIME, (1E)-', 'HY-B0103', 'Tox21_110837', 'BDBM50028091', 'AKOS016003882', 'Tox21_110837_1', 'AC-1679', 'CCG-204586', 'CS-1840', 'DB00176', 'SDCCGSBI-0050479.P002', '(E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)-pentan-1-one O-(2-aminoethyl) oxime', 'NCGC00018193-04', 'NCGC00018193-05', 'NCGC00018193-07', 'NCGC00018193-08', 'NCGC00018193-11', 'NCGC00018193-21', 'NCGC00021870-04', 'NCGC00021870-05', '1ST10471', 'AS-15332', 'AB00514702', 'NS00076355', 'C07571', 'D07984', 'AB00513735_05', 'AB00513735_06', 'EN300-1709091', 'A830353', 'BRD-K53517854-050-03-2', 'Q27259474', ""(E)-5-Methoxy-4'-(trifluormethyl)valerophenon-O-(2-aminoethyl)oxim"", '(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine', '(E)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine', '(E)-5-(Methoxy-d3)-1-[4-(triflurormethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime', '2-(((E)-(5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)amino)oxy)ethan-1-amine', '2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine', 'O-(2-aminoethyl)-N-((1E)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)hydroxylamine', 'fluvoxamine', 'Fluvoxamine', '54739-18-3']"	318.155513	3.092080000000001	positive	mcedrug	pluskal_fda_drugs_5005_J8_id
VVWYOYDLCMFIEM-UHFFFAOYSA-N	VVWYOYDLCMFIEM	CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C	CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C	propantheline	['propantheline', 'Propanthelinium', '298-50-0', 'Propanthelinum', 'Propantheline ion', 'Propantheline cation', 'HSDB 3174', 'EINECS 206-063-2', 'methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium', 'UNII-1306V2B0Q8', '1306V2B0Q8', 'Ammonium, (2-hydroxyethyl)diisopropylmethyl-, xanthene-9-carboxylate (ester)', '2-Propanaminium, N-methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-ylcarbonyl)oxy)ethyl)-', 'CHEBI:8481', 'CAS-50-34-0', 'Propanthelin', 'Spectrum_000870', 'Prestwick0_000827', 'Prestwick1_000827', 'Prestwick2_000827', 'Prestwick3_000827', 'Spectrum2_001300', 'Spectrum3_000882', 'Spectrum4_000973', 'Spectrum5_001076', 'Lopac-P-8891', 'C07506', 'PROPANTHELINE [HSDB]', 'Lopac0_001014', 'SCHEMBL80089', 'BSPBio_000753', 'BSPBio_002436', 'GTPL329', 'KBioGR_001345', 'KBioSS_001350', 'PROPANTHELINE [VANDF]', 'DivK1c_000802', 'SPBio_001339', 'SPBio_002674', 'PROPANTHELINE [WHO-DD]', 'BPBio1_000829', 'CHEMBL1180725', 'DTXSID6047230', 'HY-B1188A', 'KBio1_000802', 'KBio2_001350', 'KBio2_003918', 'KBio2_006486', 'KBio3_001764', 'NINDS_000802', 'VVWYOYDLCMFIEM-UHFFFAOYSA-N', '[2-[(9h-xanthen-9-ylcarbonyl)oxy]ethyl]diisopropylmethylaminium', 'CCG-205094', 'DB00782', 'IDI1_000802', 'NCGC00015854-01', 'NCGC00015854-02', 'NCGC00015854-03', 'NCGC00015854-04', 'NCGC00015854-05', 'NCGC00015854-06', 'NCGC00015854-07', 'NCGC00015854-14', 'NCGC00016219-01', 'NCGC00021543-03', 'SBI-0050987.P003', 'AB00053808', 'CS-0013759', 'FT-0603371', 'NS00015463', 'AB00053808_15', 'L001263', 'Q3275451', 'methylbis(propan-2-yl){2-[(9H-xanthen-9-yl)carbonyloxy]ethyl}azanium', '2-PROPANAMINIUM, N-METHYL-N-(1-METHYLETHYL)-N-(2-((9H-XANTHEN-9- YLCARBONYL)OXY)ETHYL)', '2-PROPANAMINIUM, N-METHYL-N-(1-METHYLETHYL)-N-(2-((9H-XANTHEN-9-YLCARBONYL)OXY)ETHYL)', 'Propantheline (bromide)', '50-34-0', 'propantheline', 'Propantheline (bromide)', '50-34-0']	368.22202	3.6965600000000025	positive	mcedrug	pluskal_fda_drugs_5005_J8_id
XNKLLVCARDGLGL-JGVFFNPUSA-N	XNKLLVCARDGLGL	Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O	stavudine	"['stavudine', '3056-17-5', 'sanilvudine', 'Zerit', ""2',3'-Didehydro-3'-deoxythymidine"", 'Stavudinum', 'Zerit Xr', 'Estavudina', 'd4T', 'BMY-27857', ""Thymidine, 2',3'-didehydro-3'-deoxy-"", 'Stavudinum [INN-Latin]', 'Estavudina [INN-Spanish]', ""3'-Deoxy-2'-thymidinene"", ""2',3'-Didehydro-3'-deoxythimidine"", 'ddeThd', '1-((2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', 'Dideoxydidehydrothymidine', ""3'-Deoxy-2',3'-didehydrothymidine"", 'BMY 27857', 'Stavudine (d4T)', 'BO9LE4QFZF', '1-(2,3-Dideoxy-beta-D-glycero-pent-2-enofuranosyl)thymine', 'Stavudine (dt4)', 'STV', 'NSC 163661', 'NSC-759897', 'Sanilvudine (JAN)', 'DTXSID1023819', 'CHEBI:63581', 'CHEMBL991', 'NSC-163661', 'Zerut XR', 'MLS000028546', 'D-4T', 'DTXCID803819', '1-[(2R,5S)-5-(HYDROXYMETHYL)-2,5-DIHYDROFURAN-2-YL]-5-METHYL-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIONE', 'NSC163661', '1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione', '1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione', 'NCGC00023212-07', 'SMR000058350', 'D 4T (nucleoside)', 'SANILVUDINE [JAN]', 'STAVUDINE (MART.)', 'STAVUDINE [MART.]', 'STAVUDINE (USP-RS)', 'STAVUDINE [USP-RS]', 'STAVUDINE (EP MONOGRAPH)', 'STAVUDINE [EP MONOGRAPH]', 'Stavudine [USAN:BAN:INN]', 'STAVUDINE (USP MONOGRAPH)', 'STAVUDINE [USP MONOGRAPH]', '1-(2,3-Dideoxy-.beta.-D-glycero-pent-2-enofuranosyl)thymine', 'D 4T', 'ddeTyd', '1-(cis-5-(Hydroxymethyl)-2,5-dihydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', '220020-60-0', 'CAS-3056-17-5', 'Zerit(TM)', 'Zerit (TN)', 'HSDB 7338', 'SR-01000075802', 'UNII-BO9LE4QFZF', 'BMY27857', 'Stavudine (USAN/INN)', ""2',3' Didehydro 3' deoxythymidine"", ""3'-deoxythymidin-2'-ene"", 'BRN 0618327', 'D4T & GM-CSF', 'Stavudin', ""2',3'-Didehydro-2',3'-dideoxythmidine"", ""2'-Thymidinene, 3'-deoxy-"", 'MFCD00132921', 'Stavudine [USAN:USP:INN:BAN]', 'Stavudine- Bio-X', 'D4TMBY-27857-3', 'Didehydrodeoxythymidine', 'STAVUDINE [INN]', 'STAVUDINE [MI]', 'STAVUDINE [HSDB]', 'STAVUDINE [USAN]', 'Opera_ID_1281', 'D 1413', 'cid_5155', 'STAVUDINE [WHO-DD]', 'STAVUDINE [WHO-IP]', '1-((2R,5S)-5-Hydroxymethyl-2,5-dihydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', ""3''-deoxy-2''-thymidine"", 'Lopac0_000336', 'SCHEMBL38661', 'STAVUDINE [EMA EPAR]', 'cid_18283', 'MLS000759504', 'MLS001055348', 'MLS001077292', 'MLS001424091', 'MLS006011922', 'BIDD:GT0082', ""2',3'-Anhydrothymidine; d4T"", 'STAVUDINE [EP IMPURITY]', 'STAVUDINE [ORANGE BOOK]', '1-(2,3-dideoxy-beta-glycero-pent-2-enofuranosyl)thymine', 'GTPL12678', '1-(2,3-Dideoxy-beta-D-glycero-2-pentenofuranosyl)thymine', 'STAVUDINUM [WHO-IP LATIN]', 'HMS2051O20', 'HMS2234C10', 'HMS3039O05', 'HMS3259L21', 'HMS3261C13', 'HMS3428C07', 'HMS3714N22', 'Pharmakon1600-01502339', 'STAVUDINE (D4T) [VANDF]', 'STAVUDINE (DT4) [VANDF]', 'BCP02952', 'HY-B0116', 'Tox21_110886', 'Tox21_201393', 'Tox21_300583', 'Tox21_500336', 'BDBM50013111', 'NSC759897', 'AKOS005622554', 'Tox21_110886_1', 'AC-5263', 'CCG-100902', 'CS-1872', 'DB00649', 'KS-1115', 'LP00336', 'NC00152', 'NC00684', 'SDCCGSBI-0050324.P002', 'ZIDOVUDINE IMPURITY A [WHO-IP]', ""2'',3''-didehydro-3''-deoxythymidine"", ""3''-deoxy-2'',3''-didehydrothymidine"", ""3'-Deoxy-2',3'-didehydro-D-thymidine"", 'NCGC00023212-03', 'NCGC00023212-04', 'NCGC00023212-05', 'NCGC00023212-08', 'NCGC00023212-09', 'NCGC00023212-10', 'NCGC00023212-11', 'NCGC00023212-12', 'NCGC00023212-13', 'NCGC00023212-14', 'NCGC00023212-25', 'NCGC00023212-30', 'NCGC00254372-01', 'NCGC00258944-01', 'NCGC00261021-01', 'Stavudine 100 microg/mL in Acetonitrile', '1-[5-(hydroxymethyl)-2,5-dihydro-2-furanyl]-5-methyl-2,4(1H,3H)-pyrimidinedione & Colony-stimulating factor 2', 'BD164571', 'SMR000673569', ""2',3'-didehydro-2',3'-dideoxythymidine"", ""Thymidine, 2',3'-didehydro-, 3'-deoxy-"", 'ZIDOVUDINE IMPURITY A [EP IMPURITY]', 'D3580', 'EU-0100336', 'NS00002353', ""2'',3''-dideoxy-2'',3''-didehydrothymidine"", 'C07312', 'D00445', 'EN300-120634', 'AB00383018_18', 'Q423984', 'J-700246', 'Q-201742', 'SR-01000075802-1', 'SR-01000075802-4', ""2',3'-Didehydro-3'-deoxythymidine, >=98% (TLC)"", 'Z1530425068', 'Stavudine, European Pharmacopoeia (EP) Reference Standard', 'Stavudine, United States Pharmacopeia (USP) Reference Standard', 'Thymine, 1-(2,3-dideoxy-beta-D-glycero-pent-2-enofuranosyl)-', '1-(5-Hydroxymethyl-2,5-dihydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione', '1-(5-Hydroxymethyl-2,5-dihydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione (ddeThd)', '1-[(2R,5S)-2,5-Dihydro-5-(hydroxymethyl)-2-furanyl]-5-methyl-2,4(1H,3H)-pyrimidinedione', ""3'- Azido-3'-deoxythymidine & Granulocyte-macrophage colony-stimulating factor"", 'Stavudine for system suitability, European Pharmacopoeia (EP) Reference Standard', '1-[(2R,5S)-5-(Hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-(1H,3H)-dione', 'stavudine', 'Stavudine', '3056-17-5']"	224.079707	1.0359899999999995	negative	mcedrug	pluskal_fda_drugs_5005_J8_id
BJEPYKJPYRNKOW-UHFFFAOYSA-N	BJEPYKJPYRNKOW	O=C(O)CC(O)C(=O)O	O=C(O)CC(O)C(=O)O	malic acid	['malic acid', 'DL-malic acid', '6915-15-7', '2-Hydroxybutanedioic acid', '617-48-1', '2-Hydroxysuccinic acid', 'malate', 'hydroxysuccinic acid', 'Butanedioic acid, hydroxy-', 'hydroxybutanedioic acid', 'Kyselina jablecna', 'Pomalus acid', 'Malic acid, DL-', 'Deoxytetraric acid', 'Hydroxybutandisaeure', 'Musashi-no-Ringosan', 'dl-Hydroxybutanedioic acid', 'Caswell No. 537', 'DL-2-hydroxybutanedioic acid', 'Monohydroxybernsteinsaeure', 'FDA 2018', 'R,S(+-)-Malic acid', 'alpha-Hydroxysuccinic acid', 'Malicum acidum', 'Pomalous acid', 'Succinic acid, hydroxy-', 'FEMA Number 2655', '2-Hydroxyethane-1,2-dicarboxylic acid', 'Kyselina jablecna [Czech]', 'Malic acid [NF]', 'Aepfelsaeure', 'FEMA No. 2655', 'CCRIS 2950', 'CCRIS 6567', '(+/-)-Malic acid', 'EPA Pesticide Chemical Code 051101', 'HSDB 1202', 'Kyselina hydroxybutandiova', 'Kyselina hydroxybutandiova [Czech]', 'd,l-malic acid', 'AI3-06292', 'H2mal', 'EINECS 210-514-9', 'EINECS 230-022-8', 'UNII-817L1N4CKP', 'NSC 25941', 'NSC-25941', 'Apple acid', '817L1N4CKP', 'CHEBI:6650', 'INS NO.296', 'DTXSID0027640', 'E296', 'INS NO. 296', 'INS-296', 'Malic acid, L-', 'L-Malic acid-1-13C', 'BUTANEDIOIC ACID, HYDROXY-, (S)-', 'MLS000084707', 'DTXCID107640', 'E-296', '(+-)-1-Hydroxy-1,2-ethanedicarboxylic acid', 'EC 210-514-9', 'EC 230-022-8', 'NSC25941', 'Malic acid (NF)', 'DL-MALIC-2,3,3-D3 ACID', 'MFCD00064212', 'SMR000019054', 'DL-Apple Acid', 'HYDROXYBUTANEDIOIC ACID, (+/-)-', 'MALIC ACID (II)', 'MALIC ACID [II]', '(R)-Hydroxybutanedioic acid', '(S)-Hydroxybutanedioic acid', 'MALIC ACID (USP-RS)', 'MALIC ACID [USP-RS]', '(+-)-Malic acid', 'R-Malic acid', 'MALIC ACID (EP MONOGRAPH)', 'MALIC ACID (USP IMPURITY)', 'MALIC ACID [EP MONOGRAPH]', 'MALIC ACID [USP IMPURITY]', 'Butanedioic acid, 2-hydroxy-, (2S)-', 'CAS-6915-15-7', 'L-(-)-MalicAcid', '(+/-)-2-Hydroxysuccinic acid', '143435-96-5', 'Hydroxybutanedioic acid, (-)-', '(+-)-Hydroxysuccinic acid', 'NSC 9232', 'Hydroxybutanedioic acid, (+-)-', 'Racemic malic acid', '180991-05-3', '(+/-)-HYDROXYSUCCINIC ACID', 'Malic Acid1524', '.+-.-Malic acid', 'Opera_ID_805', '2-hydroxyl-succinic acid', 'DL-Malic acid, 99%', 'MALIC ACID [MI]', 'MALIC ACID,(DL)', '2-Hydroxydicarboxylic acid', 'MALIC ACID [FCC]', 'SCHEMBL856', '2-hydroxy-butanedioic acid', 'bmse000046', 'bmse000904', 'MALIC ACID [INCI]', 'MALIC ACID [VANDF]', 'Malic acid-, (L-form)-', 'DL-Malic acid, >=99%', 'HYOSCYAMINEHYDROBROMIDE', 'Oprea1_130558', 'Oprea1_624131', 'MALIC ACID [WHO-DD]', 'butanedioic acid, 2-hydroxy-', 'Butanedioic acid, (.+-.)-', 'GTPL2480', '2-HYDROXY-SUCCINIC ACID', 'CHEMBL1455497', 'BDBM92495', 'DL-Malic acid, FCC, >=99%', 'HMS2358H06', 'HMS3371C13', 'DL-Malic acid, analytical standard', 'HY-Y1311', 'STR03457', 'Tox21_201536', 'Tox21_300372', 's9001', 'HYDROXYBUTANEDIOIC ACID [HSDB]', 'AKOS000120085', 'AKOS017278471', 'AM81418', 'CCG-266122', 'DB12751', 'DL-Malic acid, ReagentPlus(R), 99%', 'NCGC00043225-02', 'NCGC00043225-03', 'NCGC00254259-01', 'NCGC00259086-01', 'DL-Malic acid, >=98% (capillary GC)', 'SY003313', 'SY009804', 'DL-Malic acid, ReagentPlus(R), >=99%', 'DL-Malic acid 1000 microg/mL in Methanol', 'DL-Malic acid, USP, 99.0-100.5%', 'CS-0017784', 'E 296', 'EU-0067046', 'M0020', 'NS00008011', 'DL-Malic acid, SAJ first grade, >=99.0%', 'EN300-19229', 'A19426', 'C00711', 'C03668', 'D04843', 'DL-Malic acid, Vetec(TM) reagent grade, 98%', 'M-0825', 'AB00443952-12', 'Malic acid, meets USP/NF testing specifications', '4-ethoxyphenyltrans-4-propylcyclohexanecarboxylate', 'L023999', 'Q190143', 'D-Hydroxysuccinic acid; (R)-Hydroxybutanedioic acid', 'Q-201028', '0C9A2DC0-FEA2-4864-B98B-0597CDD0AD06', 'F0918-0088', 'Z104473230', 'MALIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Malic acid, United States Pharmacopeia (USP) Reference Standard', 'MALIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'Malic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'DL-Malic acid, meets analytical specification of FCC, E296, 99-100.5% (alkalimetric)', 'malic acid', 'Malic acid', '6915-15-7']	134.021523	-1.0934	negative	mcedrug	pluskal_fda_drugs_5005_J8_id
BJCJYEYYYGBROF-UHFFFAOYSA-N	BJCJYEYYYGBROF	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1	Flumatinib	['Flumatinib', '895519-90-1', 'flumbatinib', 'HH-GV678', 'HHGV678', 'Flumatinib free base', 'HHGV-678', 'R4009Y24AI', '895519-90-1 (free base)', '4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide', 'BenzaMide, 4-[(4-Methyl-1-piperazinyl)Methyl]-N-[6-Methyl-5-[[4-(3-pyridinyl)-2-pyriMidinyl]aMino]-3-pyridinyl]-3-(trifluoroMethyl)-', 'N-(6-methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide', 'HH-GV-678', 'UNII-R4009Y24AI', 'Hansoh Xinfu', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-3-PYRIDINYL)-3-(TRIFLUOROMETHYL)-', 'flumatinib (pseudo INN)', 'FLUMBATINIB [INN]', 'FLUMATINIB [WHO-DD]', 'GTPL9913', 'SCHEMBL4883843', 'CHEMBL3545413', 'DTXSID60237779', 'BJCJYEYYYGBROF-UHFFFAOYSA-N', 'BCP23797', 'EX-A3572', 'VKB51990', 'BDBM50529313', 'NSC830368', 'AKOS030526971', 'CS-5550', 'DB11904', 'NSC-830368', 'SB17192', 'NCGC00378614-01', '4-(4-Methylpiperazin-1-ylmethyl)-N-(6-methyl-5-(4-pyridin-3-ylpyrimidin-2-ylamino)pyridin-3-yl)-3-trifluoromethylbenzamide', 'HY-13904', 'MS-30208', 'FT-0739882', 'NS00072911', 'F85380', 'Q27287759', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-(6-METHYL-5-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PYRIDIN-3-YL)-3-TRIFLUOROMETHYL-BENZAMIDE', 'Flumatinib mesylate', '895519-91-2', 'Flumatinib (mesylate)', 'N-(6-methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide methanesulfonate', 'UNII-95Y8L63NBC', 'HHGV678 mesylate', '95Y8L63NBC', '895519-91-2 (mesylate)', 'BenzaMide, 4-[(4-Methyl-1-piperazinyl)Methyl]-N-[6-Methyl-5-[[4-(3-pyridinyl)-2-pyriMidinyl]aMino]-3-pyridinyl]-3-(trifluoroMethyl)-, MonoMethanesulfonate (9CI)', 'N-(6-methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide mesylate', 'N-(6-METHYL-5-{[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PYRIDIN-3-YL)-4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3-(TRIFLUOROMETHYL)BENZAMIDE; METHANESULFONIC ACID', 'HH-GV-678 mesylate', 'SCHEMBL4889246', 'CHEMBL3901539', 'DTXSID70237780', 'ZSASDYCFROUKTJ-UHFFFAOYSA-N', 'BCP08647', 'EX-A2059', 'VKB51991', 'FLUMATINIB MESYLATE [WHO-DD]', 'MFCD28053502', 'AKOS027422747', 'CS-1826', 'HY-13905', 'methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide', 'MS-31003', 'E73439', 'Q27271825', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-3-PYRIDINYL)-3-(TRIFLUOROMETHYL)-, METHANESULFONATE (1:1)', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(6-METHYL-5-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-3-PYRIDINYL)-3-(TRIFLUOROMETHYL)-, MONOMETHANESULFONATE', 'Flumatinib', 'Flumatinib (mesylate)', '895519-91-2']	562.241642	3.2634300000000023	both	mcedrug	pluskal_fda_drugs_5005_J8_id
ZKMNUMMKYBVTFN-HNNXBMFYSA-N	ZKMNUMMKYBVTFN	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Ropivacaine	"['Ropivacaine', '84057-95-4', '(S)-Ropivacaine', 'Ropivacainum', 'Ropivacaina', 'Naropin', 'Ropivacaine [INN]', 'Ropivicaine', 'Noropine', 'Narop', 'Ropivacaina [Spanish]', '(S)-N-(2,6-Dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacainum [INN-Latin]', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide', 'Ropivacaina [INN-Spanish]', 'Ropivacaine base', 'UNII-7IO5LYA57N', '7IO5LYA57N', 'CHEBI:8890', 'TLC590', ""(-)-1-Propyl-2',6'-pipecoloxylidide"", 'TLC-590', ""1-propyl-2',6'-pipecoloxylidide"", '(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide', 'L-N-n-propylpipecolic acid-2,6-xylidide', 'LEA 103', ""(S)-(-)-1-propyl-2',6'-pipecoloxylidide"", 'DTXSID4040187', '(2S)-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine (INN)', 'MFCD00864425', ""(-)-1-Propyl-2',6'-dimethyl-2-piperidylcarboxyanilid"", 'LEA-103', 'S-Ropivacaine', 'Ropivacainum (INN-Latin)', 'Ropivacaina (INN-Spanish)', 'ROPIVACAINE (USP-RS)', 'ROPIVACAINE [USP-RS]', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE"", ""(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", 'LEA-103 HCl', '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE', 'Naropin (TN)', 'NCGC00164597-01', 'Ropivacaine [INN:BAN]', 'CHEBI:60802', 'N-n-propylpipecolic acid-2,6-xylidide', ""1 Propyl 2',6' pipecoloxylidide"", 'AL-381', 'ROPIVACAINE [MI]', ""1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide"", '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2S)-', 'ROPIVACAINE [VANDF]', 'SCHEMBL33292', 'ROPIVACAINE [WHO-DD]', 'BIDD:GT0203', 'Narop; Noropine; LEA-103', 'GTPL7602', 'CHEMBL1077896', 'DTXCID2020187', 'N01BB09', 'ZKMNUMMKYBVTFN-HNNXBMFYSA-N', 'HY-B0563', 's5504', 'AKOS017343283', 'CCG-267197', 'DB00296', 'AS-35173', 'CS-0009514', 'NS00001426', 'R0251', 'C07532', 'D08490', 'AB00698466-07', 'AB00698466_10', 'EN300-7436767', 'A840710', 'Q279504', 'Q-201677', 'Z2235811359', '(s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide', 'Ropivacaine hydrochloride', 'ROPIVACAINE HCl', '98717-15-8', 'Ropivacaine monohydrochloride', 'Ropivacaine (hydrochloride)', 'DTXSID2048379', '35504LBE2T', 'MFCD02102164', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrochloride', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-,monohydrochloride, (2S)-', 'DTXCID2028353', '(S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride', 'CHEBI:60803', 'CAS-98717-15-8', '(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride', 'UNII-35504LBE2T', 'MLS001401363', 'SCHEMBL236432', 'CHEMBL1889140', 'HY-B0563B', 'Phosphocholine (chloride calcium)', 'NDNSIBYYUOEUSV-RSAXXLAASA-N', 'Phosphorylcholine (chloride calcium)', 'Tox21_112221', 's4058', 'ROPIVACAINE HYDROCHLORIDE [MI]', 'AKOS015900322', 'AKOS015994752', 'Tox21_112221_1', 'CCG-101108', 'KS-5134', 'NC00358', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, (S)-', 'NCGC00164597-02', 'ROPIVACAINE HYDROCHLORIDE [MART.]', 'N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide; hydron; chloride', 'ROPIVACAINE HYDROCHLORIDE [WHO-DD]', 'ROPIVACAINE HYDROCHLORIDE ANHYDROUS', 'SMR000469137', 'CS-0013146', 'SW197738-2', 'F19623', 'EN300-18608390', 'Q-201678', 'Q27128599', ""(S)-(-)-1-PROPYL-2',6'-PIPECOLOXYLIDINE HYDROCHLORIDE"", '(S)-(-)-1-PROPYLPIPERIDINE-2-CARBOXYLIC ACID (2,6-DIMETHYLPHENYL)AMIDE HYDROCHLORIDE', 'Ropivacaine', 'Ropivacaine (hydrochloride)', '98717-15-8']"	274.204513	3.0164100000000014	positive	mcedrug	pluskal_fda_drugs_5005_J8_id
HWXVIOGONBBTBY-ONEGZZNKSA-N	HWXVIOGONBBTBY	C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1	C1=C/COCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC/1	Pacritinib	['Pacritinib', '937272-79-2', 'Pacritinib (SB1518)', 'SB1518', 'SB-1518', 'ONX-0803', 'SB 1518', 'G22N65IL3O', 'Pacritinib(SB1518)', 'UNII-G22N65IL3O', '11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene', '14,19-Dioxa-5,7,27-triazatetracyclo(19.3.1.12,6.18,12)heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene, 11-(2-(1-pyrrolidinyl)ethoxy)-, (16E)-', 'CHEMBL2181330', 'pacritinibum', 'Pacritinib [INN]', 'Pacritinib (USAN/INN)', 'Pacritinib [USAN:INN]', 'PACRITINIB [USAN]', 'PACRITINIB [WHO-DD]', 'SB-1518  TFA salt', 'GTPL7793', 'SCHEMBL1108221', 'CHEMBL2035187', 'Oral JAK2 Inhibitor SB1518', 'SCHEMBL22819303', 'EX-A240', 'DTXSID801045679', 'AMY23364', 'BAX 2201', 'BCP09091', 'ONX 0803', 'BDBM50210177', 'BDBM50400312', 'MFCD22572772', 'NSC759674', 'NSC781626', 's8057', 'AKOS037515687', 'CCG-269464', 'CS-1741', 'DB11697', 'NSC-759674', 'NSC-781626', 'NCGC00381564-02', 'NCGC00390623-02', 'AC-30280', 'AS-35036', 'HY-16379', 'SW219864-1', 'D11768', 'SB1518;SB-1518;SB 1518', 'Q3888693', '(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene', '6T3', 'Pacritinib', 'Pacritinib', '937272-79-2']	472.247441	3.251730000000002	positive	mcedrug	pluskal_fda_drugs_5005_J8_id
FJLGEFLZQAZZCD-MCBHFWOFSA-N	FJLGEFLZQAZZCD	CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	fluvastatin	['fluvastatin', '93957-54-1', 'Lescol', '(3R,5S)-fluvastatin', '155229-75-7', '(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid', '(+)-3R,5S-Fluvastatin sodium salt', 'Cranoc', '(+)-(3R,5S)-fluvastatin', '(3R,5S,E)-7-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl)-3,5-dihydroxyhept-6-enoic acid', '(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid', 'XU-62320', 'CHEBI:38565', '(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid', '(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid', 'CHEMBL1078', 'Fluvastatin & Primycin', 'XU 62-320 (free acid)', 'DTXCID0065309', 'NSC-758896', '(-)-fluvastatin', '(E,3R,5S)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid', 'Prestwick2_000859', 'SCHEMBL2846', '(3R,5S,6E)-rel-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic acid', 'SCHEMBL556754', 'GTPL2951', 'BDBM86704', 'CHEBI:93160', 'FJLGEFLZQAZZCD-MCBHFWOFSA-N', 'DTXSID201020962', 'HMS2089P06', 'HMS3259J15', 'Pharmakon1600-01504911', '6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, (3R,5S,6E)-', 'Tox21_302765', 'DL-108', 'HY-14664B', 'NSC758896', 'AKOS024258614', 'CCG-213323', 'NC00659', 'NCGC00256490-01', 'CAS-93957-54-1', 'CAS_93957-54-1', 'CS-0019897', 'NS00000542', 'EN300-51915', 'H11963', 'EN300-21702553', 'Q417942', 'SR-05000001489-1', 'BRD-K66296774-001-02-0', '(3R,5S)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid', '(E)-(3R,5S)-7-[3-(4-Fluoro-phenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid', 'Fluvastatin (sodium)', '93957-55-2', 'fluvastatin', 'Fluvastatin (sodium)', '93957-55-2']	411.184587	3.7649500000000025	both	mcedrug	pluskal_fda_drugs_5005_J8_id
ZCFFYALKHPIRKJ-UHFFFAOYSA-N	ZCFFYALKHPIRKJ	C=Cc1c(C)c2cc3c(C=C)c(C)c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)[nH]3	C=Cc1c(C)c2cc3c(C=C)c(C)c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)[nH]3	protoporphyrin IX	"['protoporphyrin IX', 'protoporphyrin', '553-12-8', 'Ooporphyrin', 'Protoporpyrin IX', 'Porphyrinogen IX', 'Protoporphyrin IX disodium', ""Kammerer's prophyrin"", 'H2ppIX', ""Kammerer's porphyrin"", 'MLS001074731', '3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid', 'CHEBI:15430', 'NSC2632', 'NSC-2632', '3,7,12,17-Tetramethyl-8,13-divinyl-2,18-porphinedipropionic acid', 'SMR000127405', '21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-', 'CHEMBL267548', ""3,3'-(3,7,12,17-Tetramethyl-8,13-divinylporphine-2,18-diyl)di(propionic acid)"", 'protoporphyrin ix containing fe', 'C2K325S808', '2,18-Porphinedipropionic acid, 3,8,13,17-tetramethyl-7,12-divinyl-', '21H,23H-Porphine-2,18-dipropanoic acid,7,12-diethenyl-3,8,13,17-tetramethyl-', ""3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid"", 'ProtoporphyrinIX', '3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoic acid', '7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid', ""3,3'-(3,8,13,17-tetramethyl-7,12-divinylporphyrin-2,18-diyl)dipropionic acid"", 'SR-01000076084', 'NSC 2632', 'EINECS 209-033-7', 'UNII-C2K325S808', 'protoporphyrin-""IX""', 'Spectrum_001300', 'Hem', 'Spectrum2_001016', 'Spectrum3_001440', 'Spectrum4_000419', 'Spectrum5_001303', 'cid_4971', 'Lopac0_000973', 'SCHEMBL25719', 'BSPBio_003180', 'KBioGR_000718', 'KBioSS_001780', 'Protoporphyrin IX, >=95%', 'DivK1c_000074', 'SCHEMBL805850', 'SPECTRUM1501111', 'SPBio_001171', 'PROTOPORPHYRIN IX [MI]', 'SCHEMBL3287054', 'PROTOPORPHYRIN [WHO-DD]', 'CHEMBL1325592', 'CHEMBL1618319', 'CHEMBL1907972', 'CHEMBL1907974', 'CHEMBL4463327', 'DTXSID4048353', 'SCHEMBL14552654', 'BDBM51757', 'HMS500D16', 'KBio1_000074', 'KBio2_001780', 'KBio2_004348', 'KBio2_006916', 'KBio3_002400', 'FEDYMSUPMFCVOD-UHFFFAOYSA-N', 'KSFOVUSSGSKXFI-UHFFFAOYSA-N', 'NINDS_000074', 'OXTIQTUKEUGAPP-UJJXFSCMSA-N', 'HMS1921F05', 'HMS2271B12', 'HMS3263C07', 'Pharmakon1600-01501111', 'HY-B1247', 'Tox21_500973', 'BDBM50523755', 'CCG-39673', 'NSC757839', 'AKOS027320494', 'CS-4849', 'DB02285', 'LP00973', 'NSC-757839', 'SDCCGMLS-0066712.P001', 'SDCCGSBI-0050946.P004', 'IDI1_000074', 'NCGC00015844-01', 'NCGC00015844-02', 'NCGC00015844-03', 'NCGC00015844-04', 'NCGC00015844-05', 'NCGC00015844-07', 'NCGC00015844-08', 'NCGC00015844-12', 'NCGC00094273-01', 'NCGC00094273-02', 'NCGC00094273-03', 'NCGC00162303-01', 'NCGC00185010-01', 'NCGC00261658-01', 'AS-17461', 'SBI-0050946.P003', 'EU-0100973', 'FT-0696783', 'protoporphyrin IX [MeSH: protoporphyrin IX]', '2, 3,8,13,17-tetramethyl-7,12-divinyl-', 'C02191', 'C75594', 'P 8293', 'AB00052204_02', 'A870226', 'Q619815', 'SR-01000763747', 'SR-01000076084-1', 'SR-01000076084-4', 'SR-01000076084-5', 'SR-01000763747-3', 'BRD-K26813314-001-04-4', '1,3,5,8-TETRAMETHYL-2,4-DIVINYLPORPHINE-6,7-DIPROPIONATE', '21H,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-', ""3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphine-2,18-diyl)di"", '2,18-Porphinedipropionic acid, 3,8,13,17-tetramethyl-7,12-divinyl- (8CI)', ""3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionate"", ""3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid"", '3-[(1Z,4Z,9Z,15Z)-18-(2-Carboxy-ethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphyrin-2-yl]-propionic acid', '3-[(1Z,4Z,9Z,15Z)-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-21,23-dihydroporphyrin-2-yl]propanoic acid', '3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphin-2-yl]propionic acid', '3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-divinyl-21,23-dihydroporphyrin-2-yl]propanoic acid', '3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid', 'protoporphyrin IX', 'Protoporphyrin IX', '553-12-8']"	562.258006	6.514120000000006	missing	mcedrug	pluskal_fda_drugs_5005_J9_id
FNQQBFNIYODEMB-UHFFFAOYSA-N	FNQQBFNIYODEMB	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2	meticrane	['meticrane', '1084-65-7', 'Arresten', 'Fontiliz', '6-Methylthiochroman-7-sulfonamide 1,1-dioxide', 'SD 17102', '6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-sulfonamide', 'NSC-759309', '2H-1-Benzothiopyran-7-sulfonamide, 3,4-dihydro-6-methyl-, 1,1-dioxide', 'I7EKN1924Q', 'DTXSID9045346', '6-methylthiochromane-7-sulfonamide 1,1-dioxide', 'NCGC00016561-01', 'SD-17102', 'CAS-1084-65-7', 'Meticranum [INN-Latin]', 'DTXCID7025346', 'Meticranum', 'Meticrano', 'Meticrano [INN-Spanish]', '2H-1-Benzothiopyran-7-sulfonamide, 3,4-dihydro-6-methyl-, 1,1-dioxide (9CI)', '6-Methylthiochroman-7-sulphonamide 1,1-dioxide;6-Methylthiochroman-7-sulfonamide 1,1-dioxide', 'Meticrane [INN:DCF:JAN]', 'SR-01000838874', 'EINECS 214-112-4', 'E-103-E', 'UNII-I7EKN1924Q', '6-Methyl-7-sulfamido-thiochroman-1,1-dioxide', 'Arresten (TN)', 'Prestwick_881', 'Thiochroman-7-sulfonamide, 6-methyl-, 1,1-dioxide', 'METICRANE [INN]', 'METICRANE [JAN]', 'METICRANE [MI]', 'Prestwick0_000011', 'Prestwick1_000011', 'Prestwick2_000011', 'Prestwick3_000011', '6-Methyl-3,4-dihydro-2H-1-benzothiopyran-7-sulfonamide 1,1-dioxide', 'Meticrane (JP17/INN)', 'METICRANE [MART.]', 'METICRANE [WHO-DD]', 'SCHEMBL49070', 'BSPBio_000041', 'MLS002154170', 'Meticrane, analytical standard', 'SPBio_001962', 'BPBio1_000047', 'CHEMBL1318341', 'CHEBI:31839', 'HMS1568C03', 'HMS2095C03', 'HMS2235D06', 'HMS3371D22', 'HMS3712C03', 'Pharmakon1600-01506077', 'BAA08465', 'HY-B0908', 'Tox21 110495', 'Tox21_110495', 'MFCD00079454', 'NSC759309', 's4339', '6-Methyl-1-thia-1,2,3,4-tetrahydronaphthalene-7-sulfonamide 1,1-dioxide', 'AKOS016014038', 'Tox21_110495_1', 'CCG-214046', 'DB13284', 'NSC 759309', 'NCGC00016561-02', 'NCGC00016561-05', 'BS-14410', 'SMR001233468', 'SBI-0207038.P001', 'NS00023502', 'SW197003-3', 'D01605', 'E75872', 'EN300-25597120', 'J-002149', 'Q6824077', 'SR-01000838874-2', 'SR-01000838874-3', 'BRD-K58265391-001-03-6', 'BRD-K58265391-001-06-9', '6-Methyl-3,4-dihydro-2H-thiochromene-7-sulfonamide 1,1-dioxide', '3,4-Dihydro-6-methyl-2H-1-benzothiopyran-7-sulfonamide 1,1-dioxide', '6-methyl-1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-7-sulfonamide', 'meticrane', 'Meticrane', '1084-65-7']	275.0286	0.0368799999999998	negative	mcedrug	pluskal_fda_drugs_5005_J9_id
GFFGJBXGBJISGV-UHFFFAOYSA-N	GFFGJBXGBJISGV	Nc1c2[nH]cnc2ncn1	Nc1c2[nH]cnc2ncn1	adenine	['adenine', '73-24-5', '6-Aminopurine', '1H-Purin-6-amine', '9H-Purin-6-amine', '7H-Purin-6-amine', 'Vitamin B4', 'Adenin', 'Adeninimine', 'Leuco-4', '6-Amino-1H-purine', '6-Amino-3H-purine', '6-Amino-7H-purine', '6-Amino-9H-purine', '1,6-Dihydro-6-iminopurine', '3,6-Dihydro-6-iminopurine', 'Purine, 6-amino-', 'USAF CB-18', '1H-Purine, 6-amino', 'Adenine [JAN]', 'ADE', '9H-Purine, 1,6-dihydro-6-imino-', '3H-Purin-6(7H)-imine', 'NSC 14666', 'CCRIS 2556', 'CHEBI:16708', '1H-Purine-6-amine', 'AI3-50679', 'NSC-14666', 'EINECS 200-796-1', 'MFCD00041790', '7H-Purin-6-amine (9CI)', 'UNII-JAC85A2161', '9H-Purine-6-amine', '9H-purin-6-ylamine', '134434-48-3', '66224-66-6', '71660-29-2', 'DTXSID6022557', 'Adenine [USP:JAN]', 'JAC85A2161', '1H-Purine, 6-amino-', '6H-Purin-6-imine, 3,9-dihydro-, (Z)- (9CI)', 'CHEMBL226345', 'DTXCID502557', '134434-49-4', '134454-76-5', '6,7-dihydro-3H-purin-6-imine', 'NSC14666', '6H-Purin-6-imine, 1,7-dihydro-, (Z)- (9CI)', '6H-Purin-6-imine, 1,9-dihydro-, (E)- (9CI)', '6H-Purin-6-imine, 3,7-dihydro-, (Z)- (9CI)', '(Z)-3,9-Dihydro-6H-purin-6-imine', '134461-75-9', 'Adenine (USP:JAN)', 'NCGC00094856-01', 'Pedatisectine B', 'ADENINE (MART.)', 'ADENINE [MART.]', 'ADENINE (USP-RS)', 'ADENINE [USP-RS]', 'Adenine; 7H-purin-6-amine', 'Vitamin B 4', 'ADENINE (EP MONOGRAPH)', 'ADENINE (USP IMPURITY)', 'ADENINE [EP MONOGRAPH]', 'ADENINE [USP IMPURITY]', '4, Vitamin B', 'B 4, Vitamin', 'ADENINE (USP MONOGRAPH)', 'ADENINE [USP MONOGRAPH]', 'Adenine, United States Pharmacopeia (USP) Reference Standard', 'adenine-ring', 'CAS-73-24-5', 'Leucon (TN)', 'Adenine (8CI)', 'Adenine (JAN/USP)', 'SR-05000001754', '6-Aminopurine (Adenine)', '1H-purin-6(9H)-imine', '1H-Purin-6-amine (9CI)', '3H-Purin-6-amine (9CI)', '3h-adenine', '6-amino purine', '6-amino-Purine', 'purin-6-amine', '1jys', '1nli', '1wei', '2pqj', '3kpv', '[3H]adenine', 'Adenine, 1', 'Adenine,(S)', 'Adenine1546', '7H-purin-6-ylamine', '71660-30-5', '(S)-Norfluoxetine-d5', '9H-Purin-6-yl-amin', 'Spectrum_001106', '2p8n', 'starbld0001134', '9H-Purin-6-yl-amine', 'ADENINE [VANDF]', 'SpecPlus_000535', 'ADENINE [INCI]', 'Adenine, >=99%', '9H-Purin-6-amine #', 'ADENINE [MI]', 'Spectrum2_000583', 'Spectrum3_000616', 'Spectrum4_001891', 'Spectrum5_000542', 'ADENINE [WHO-DD]', '6-Aminopurine;Vitamin B4', 'bmse000060', 'bmse000861', 'bmse000995', 'Epitope ID:140097', 'Adenine, cell culture grade', 'SCHEMBL8110', 'Oprea1_057274', 'US9138393, Adenine', 'US9144538, Adenine', 'BSPBio_002152', 'KBioGR_002447', 'KBioGR_002562', 'KBioSS_001586', 'KBioSS_002571', 'MLS001066342', 'DivK1c_006631', 'SPECTRUM1500807', 'SPBio_000426', 'GTPL4788', '9H-Purine,6-dihydro-6-imino-', 'BDBM33218', 'KBio1_001575', 'KBio2_001586', 'KBio2_002562', 'KBio2_004154', 'KBio2_005130', 'KBio2_006722', 'KBio2_007698', 'KBio3_001652', 'KBio3_003040', '1,9-Dihydro-6H-purin-6-imine', 'Adenine 100 microg/mL in Water', 'cMAP_000085', '7H-Purin-6-amine, min. 95%', 'BCPP000433', 'BDBM181146', 'HMS1921I14', 'HMS2092K20', 'HMS2269I04', 'Pharmakon1600-01500807', 'BCP02865', 'HY-B0152', 'VCA70030', 'Tox21_111348', 'Tox21_302108', 'BDBM50582699', 'CCG-38506', 'NSC757793', 's1981', 'WLN: T56 BM DN FN HNJ IZ', 'AKOS000118903', 'AKOS005171607', 'Tox21_111348_1', 'AC-2028', 'AM83908', 'BCP9000233', 'CS-1984', 'DB00173', 'NSC-757793', 'SDCCGMLS-0066584.P001', 'NCGC00094856-02', 'NCGC00094856-03', 'NCGC00094856-05', 'NCGC00255120-01', 'AS-11841', 'BL008313', 'NCI60_000998', 'SMR000471871', 'ADENOSINE IMPURITY A [EP IMPURITY]', 'SBI-0052324.P002', 'Adenine, Vetec(TM) reagent grade, >=99%', 'A0149', 'NS00010868', 'EN300-21472', 'Adenine, suitable for cell culture, BioReagent', 'C00147', 'D00034', 'P50008', 'Q15277', 'Z-1043', 'AB00052833-18', 'AB00052833-19', 'AB00052833_20', 'AB00052833_22', 'AB00052833_23', 'AB00052833_24', 'A935233', 'Q-200595', 'SR-05000001754-1', 'SR-05000001754-2', 'W-106856', 'Adenine, BioReagent, plant cell culture tested, >=99%', 'Adenine, European Pharmacopoeia (EP) Reference Standard', 'F0001-1848', 'Z104498572', '6379C0E0-C1BB-4087-96C5-1DE281B8EA4C', 'Adenine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10', 'Adenine hydrochloride', '2922-28-3', '6-Aminopurine hydrochloride', '7H-purin-6-amine hydrochloride', 'ADENINE HCL', 'Adenine monohydrochloride', '9H-Purin-6-amine, hydrochloride (1:1)', '1H-Purin-6-amine, monohydrochloride', 'Leucon', 'Adenine (hydrochloride)', '22177-51-1', '1H-Purin-6-amine, hydrochloride', 'CHEMBL539503', '7H-purin-6-amine;hydrochloride', '9H-purin-6-amine hydrochloride', '364H11M7OD', 'MFCD00075782', '6-Aminopurine (hydrochloride); Vitamin B4 (hydrochloride)', 'Adeninehydrochloride', '1H-Adenine hydrochloride', 'UNII-364H11M7OD', '1h-purin-6-amine monohydrochloride', 'EINECS 220-867-0', 'EINECS 244-817-2', '9H-Purin-6-amine, hydrochloride (1:?)', 'adenine hydrochloride salt', 'MLS001333591', 'SCHEMBL680904', 'HY-B0152A', 'DTXSID10883907', 'BCPP000432', 'BCP02866', 'BDBM50228485', 'MFCD00038990', 'MFCD00150864', 's1983', 'ADENINE HYDROCHLORIDE [WHO-DD]', 'AKOS015894551', 'AKOS015961102', 'AKOS016010514', 'AM83909', 'BCP9000234', 'CCG-266366', 'AC-12914', 'AS-12076', 'SMR000875287', 'SY074738', 'A0150', 'CS-0013153', 'NS00074059', 'SW219881-1', 'Adenine monohydrochloride, >=99.0% (HPLC)', 'D77992', 'Adenine hydrochloride, cont. up to ca 5% water', 'EN300-7379677', 'A819823', 'J-519541', 'Q-200596', 'Q27256522', 'adenine', 'Adenine (hydrochloride)', '2922-28-3']	135.054495	-0.8739300000000005	both	mcedrug	pluskal_fda_drugs_5005_J9_id
PYNXFZCZUAOOQC-UTKZUKDTSA-N	PYNXFZCZUAOOQC	CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	Sacubitril	"['Sacubitril', '149709-62-6', 'AHU-377', 'AHU377', 'AHU 377', ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoic acid"", '17ERJ0MKGI', 'C24H29NO5', '4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid', '3-{[(2S,4R)-5-Ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl}propanoic acid', '(2R,4S)-5-(biphenyl-4-yl)-4-((3-carboxypropionyl)amino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, gamma-[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,gammaS)-"", 'Sacubitril [USAN:INN]', 'UNII-17ERJ0MKGI', 'Neparvis', 'MFCD00920862', 'SACUBITRIL [MI]', 'SACUBITRIL [INN]', 'SACUBITRIL [JAN]', 'SACUBITRIL [USAN]', 'SACUBITRIL [WHO-DD]', 'Sacubitril (JAN/USAN/INN)', 'GTPL7857', 'SCHEMBL2707112', 'CHEMBL3137301', 'SACUBITRIL [ORANGE BOOK]', 'DTXSID20164370', 'CHEBI:134714', 'PYNXFZCZUAOOQC-UTKZUKDTSA-N', 'ENTRESTO COMPONENT SACUBITRIL', 'AKOS027321509', 'AM85599', 'DB09292', 'SACUBITRIL COMPONENT OF ENTRESTO', 'NCGC00387800-02', '4-(((2S,4R)-1-([1,1-biphenyl]-4-yl)-5-ethoxy-4-Methyl-5-oxopentan-2-yl)aMino)-4-oxobutanoic acid', 'AC-28899', ""alpha-ethyl (alphaR,gammaS)-gamma-<(3-carboxy-1-oxopropyl)amino>-alpha-methyl<1,1'-biphenyl>-4-pentanoate"", 'AS-16703', 'HY-15407', 'NS00069205', 'D10225', 'EN300-303419', 'J-008612', 'Q17811448', '(2R,4S)-5-biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid ethyl ester', '(2R,4S)-5-Biphenyl-4-yl-4-(3-carboxypropionylamino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, -[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,S)-"", ""3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoic acid"", ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoicacid"", 'Sacubitril/Valsartan', '936623-90-4', 'Sacubitril', 'Sacubitril/Valsartan', '936623-90-4']"	411.204573	3.4002700000000017	both	mcedrug	pluskal_fda_drugs_5005_J9_id
NWPRCRWQMGIBOT-UHFFFAOYSA-N	NWPRCRWQMGIBOT	Cn1c(=O)c2c(ncn2CCO)n(C)c1=O	Cn1c(=O)c2c(ncn2CCO)n(C)c1=O	ETOFYLLINE	"['ETOFYLLINE', '519-37-9', '7-(2-Hydroxyethyl)theophylline', 'Aethophyllinum', 'Oxyphylline', 'Cordalin', 'Frekaphyllin', 'Soluphylline', 'Phyllocormin N', 'Ascorphylline', 'Dilaphyllin', 'Oxytheonyl', 'Oxyethyltheophylline', 'Sklerodormal', 'Bio-phylline', 'Corophyllin-N', 'Oxphylline (amido)', '1,3-Dimethyl-7-(2-hydroxyethyl)xanthine', '7-Theophyllineethanol', '7-hydroxyethyltheophylline', 'Oxyphyllin', '7-(Hydroxyethyl)theophylline', 'Hydroxyethyl theophylline', 'Theophylline, 7-(2-hydroxyethyl)-', '7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'Oxyaethyltheophyllin', 'Hydroxyethyltheophylline', '7-(2-Hydroxyethyl)-1,3-dimethylxanthine', 'NSC 113373', 'BETA-HYDROXYETHYL THEOPHYLLINE', 'Doxophylline metabolite m4', '7-(2-Hydroxyethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'CHEMBL699', 'NSC-113373', '7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione', '1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-', '3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione', 'MLS000115542', 'DTXSID5023031', ""7-(2'-Hydroxyethyl)theophylline"", 'KT-200G', 'L164909TBI', 'Etofylline (INN)', '7-(.beta.-Hydroxyethyl)theophylline', '7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'MFCD00055055', 'NCGC00016479-06', 'Oxyetophyllinum', 'CAS-519-37-9', 'SMR000058179', 'ETOFYLLINE [INN]', 'Etofillina [DCIT]', 'DTXCID603031', 'Etofillina', 'Etofyllinum', 'Oxphylline', 'Etofilina', 'Etofylline [INN:BAN]', 'Etofilina [INN-Spanish]', 'Etofyllinum [INN-Latin]', 'Oxyaethyltheophyllin [German]', 'BRN 0251760', 'EINECS 208-269-8', 'UNII-L164909TBI', 'Oxyphyllin (TN)', 'Prestwick_210', 'Spectrum_000319', '7-(beta-HYDROXYETHYL)-THEOPHYLLINE', 'ETOFYLLINE [MI]', 'Opera_ID_628', 'B-hydroxyethyltheophylline', 'Prestwick0_000172', 'Prestwick1_000172', 'Prestwick2_000172', 'Prestwick3_000172', 'Spectrum2_001819', 'Spectrum3_001711', 'Spectrum4_000179', 'Spectrum5_001332', 'ChemDiv2_005108', 'Cambridge id 6649214', 'ETOFYLLINE [MART.]', 'ETOFYLLINE [WHO-DD]', 'BSPBio_000063', 'BSPBio_003322', 'KBioGR_000697', 'KBioSS_000799', '5-26-14-00038 (Beilstein Handbook Reference)', 'MLS000069731', 'BIDD:GT0586', 'DivK1c_000052', 'SCHEMBL149271', 'SPECTRUM2300357', 'SPBio_001837', 'SPBio_001984', '7-(b-Hydroxyethyl)theophylline', 'BPBio1_000071', 'ETOFYLLINE [EP IMPURITY]', 'BCBcMAP01_000126', 'CHEBI:94764', 'HMS500C14', 'KBio1_000052', 'KBio2_000799', 'KBio2_003367', 'KBio2_005935', 'KBio3_002542', 'NINDS_000052', 'HMS1383I04', 'HMS1568D05', 'HMS2095D05', 'HMS2235K09', 'HMS3370P21', 'HMS3712D05', 'Etofylline 1.0 mg/ml in Methanol', 'HY-B1209', 'Tox21_110447', 'BDBM50025585', 'CCG-39731', 'NSC113373', 's5029', '7-( beta -Hydroxyethyl)-theophylline', 'AKOS000121416', 'Tox21_110447_1', 'CS-4837', 'GS-6113', 'IDI1_000052', 'IDI1_003823', 'SMP1_000162', '7-(beta-Hydroxyethyl)theophylline, solid', 'NCGC00016479-01', 'NCGC00016479-02', 'NCGC00016479-03', 'NCGC00016479-04', 'NCGC00016479-05', 'NCGC00016479-07', 'NCGC00016479-08', 'NCGC00016479-09', 'NCGC00016479-11', 'NCGC00022341-03', 'NCGC00022341-04', 'NCGC00178140-01', 'NCGC00178140-02', 'AB00052458', 'FT-0668429', 'NS00008663', 'THEOPHYLLINE IMPURITY F [EP IMPURITY]', 'WLN: T56 BN DN FNVNVJ B2Q F1 H1', 'DIPROPHYLLINE IMPURITY C [EP IMPURITY]', 'EN300-21180', 'D07933', 'H10495', 'A828855', 'SR-01000000166', '7-(2-hydroxyethyl)-1,3-dimethyl-purine-2,6-dione', 'Q3733837', 'SR-01000000166-3', 'W-109548', 'BRD-K83064458-001-05-7', 'THEOPHYLLINE MONOHYDRATE IMPURITY F [EP IMPURITY]', 'Z104493598', 'Etofylline, European Pharmacopoeia (EP) Reference Standard', '1H-Purine-2, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-', '7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione', '7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #', 'ETOFYLLINE', 'Etofylline', '519-37-9']"	224.09094	-0.2026400000000001	positive	mcedrug	pluskal_fda_drugs_5005_J9_id
ZAKOWWREFLAJOT-CEFNRUSXSA-N	ZAKOWWREFLAJOT	CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C	CC(=O)Oc1c(C)c2c(O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2)c(C)c1C	Vitamin E acetate	"['Vitamin E acetate', 'alpha-Tocopherol acetate', '58-95-7', 'Tocopherol acetate', 'Alfacol', 'D-alpha-tocopherol acetate', 'D-ALPHA-TOCOPHERYL ACETATE', 'Ecofrol', 'Contopheron', 'Tofaxin', 'Econ', 'Ephynal acetate', '(+)-alpha-Tocopherol acetate', 'Tokoferol acetate', 'Evipherol', 'Tocopherex', 'Tocophrin', 'Erevit', 'Gevex', 'Tocopheryl acetate', 'alpha-Tocopheryl acetate', 'Combinal E', 'Epsilan-M', 'E-Toplex', 'E-Ferol', 'Endo E Dompe', 'Spondyvit', 'Copherol 1250', 'Covitol 1100', 'Covitol 1360', 'Vitamin Ealpha acetate', 'Vitamin E acetate, d-', 'Nanotopes', 'Simmyungsaengmosu', 'NatAc', 'Tinoderm E', 'DL-alpha-Tocopheryl acetate', 'Fertilvit', 'Natur-E granulate', 'Lutavit E 50', 'Ephynal', 'Juvela', '(+)-alpha-Tocopheryl acetate', 'CCRIS 4389', '(R,R,R)-alpha-Tocopheryl acetate', 'EINECS 200-405-4', 'UNII-A7E6112E4N', '52225-20-4', 'D-alpha tocoferil acetate', ""(2R,4'R,8'R)-alpha-Tocopheryl acetate"", 'A7E6112E4N', 'DL-alpha-Tocopherylacetate', 'd-Alpha Tocopheryl Acetate', ""alpha-Tocopherol acetate, (2R,4'R,8'R)-"", 'MFCD00072052', 'RRR-alpha-tocopheryl acetate', '(+)-alfa-tocopherol acetate', 'alpha-tocopheryl acetate, D-', 'DTXSID1031096', 'CHEBI:32321', '9E8X80D2L0', 'alpha-Tocopherylis acetas', 'D-|A-Tocopherol acetate', 'MFCD00072042', 'T-3376', 'd-Vitamin E acetate', 'Tocopheryl Acetate, d-Alpha', 'NCGC00166253-02', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-cromanyl acetate, (+)-', '6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (+)-', '6-Cromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (+)-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate', 'DTXCID601356', 'alpha-Tocopherol acetate, all rac', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (2R-(2*(4R*,8R*)))-', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, [2R-[2R*(4R*,8R*)]]-', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl acetate, (2R-(2*(4R*,8R*)))-', 'DTXSID3021356', 'DL-alpha-Tocopherylacetate (Vitamin E acetate)', 'D-.alpha.-Tocopherol acetate', 'ALPHA-TOCOPHEROL ACETATE, D-', 'ALPHA-TOCOPHEROL ACETATE. D-', 'Vectan (TN)', 'NSC 755840', 'NSC-755840', '[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, acetate, (2R)-', 'DL--Tocopherol acetate', 'J24.807J', 'SMR000857327', 'CAS-52225-20-4', 'O-Acetyl-alpha-tocopherol', '.alpha.-Tocopheryl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, 6-acetate, (2R)-', 'D-.alpha.-Tocopheryl acetate', '(+)-.alpha.-Tocopherol acetate', '(+)-.alpha.-Tocopheryl acetate', 'DTXCID60196594', 'a-tocopherol acetate', '(R,R,R)-.alpha.-Tocopheryl acetate', 'DL-alpha-Tocopherylacetate (Vitamin E acetate) 10 microg/mL in Acetonitrile', '(R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl acetate', 'EINECS 231-710-0', '(+)-|A-Tocopherol acetate', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (2R-(2R*(4R*,8R*)))-', 'Tocopheryl acetate,alpha', 'Vitamin E Acetate (D-form)', 'Tocopheryl acetate, D-alpha-', 'Alpha Tocopheryl Acetate', 'D-ALPHA TOCOFERIL ACETATE (MART.)', 'D-ALPHA TOCOFERIL ACETATE [MART.]', 'UNII-9E8X80D2L0', 'BRN 0097512', ""(2R,4'R,8'R)-.alpha.-Tocopheryl acetate"", '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, acetate, (2R)-rel-', 'Tocopherolacetate, alpha-', '54-22-8', 'Tocopherol acetate [JAN]', 'Tocopherol acetate (JP17)', 'CHEMBL1047', 'SCHEMBL22298', 'MLS001335985', 'MLS001335986', 'DL-ALPHA-TOCOPHEROLACETATE', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate #', 'EC 231-710-0', 'HMS2230C20', ""(2R,4'R,8'R)-alpha-Tocopherol acetate"", '[2R-[2R*(4R,8R*)]]-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol acetate', '5-17-04-00169 (Beilstein Handbook Reference)', 'Acetate, Tocopherol', 'Tox21_111491', 'Tox21_111564', 'Tox21_113467', 'Tox21_303444', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate', 'AKOS025117621', 'Tox21_113467_1', 'D--Tocopherol acetate', '.ALPHA.-TOCOPHEROL ACETATE, D-', 'CAS-58-95-7', 'NCGC00095255-08', 'NCGC00166253-01', 'NCGC00257504-01', 'AS-13784', 'alpha Tocopherol Acetate', 'd alpha Tocopheryl Acetate', 'DL-alpha-Tocopherol acetate, >=96% (HPLC)', 'DL-alpha-Tocopherol acetate, 50% powder form', '6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate', 'D01735', 'DL-alpha-Tocopherol acetate, analytical standard', 'DL-alpha-Tocopherol acetate, EP/USP/FCC grade', '[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] acetate', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-b- enzopyran-6-ol, acetate', 'Q-201933', 'Vitamin E acetate (unlabeled)', 'W-109259', 'VITAMIN E ALPHA ACETATE', 'ECA8C22F-B5D3-4B88-A9B7-AF6C600001BB', '(+)- alpha -Tocopherol acetate', 'DL-alpha-Tocopherol acetate, tested according to Ph.Eur.', 'TOCOPHERYL ACETATE,D-ALPHA', 'HY-B1278', 'TOCOPHERYL ACETATE [WHO-DD]', 'Vitamin E acetate, unspecified form', 'TOCOPHERYL ACETATE, alpha, D-', 's3681', 'Vitamin E (alpha tocopherol acetate)', 'Alpha Tocopheryl Acetate, United States Pharmacopeia (USP) Reference Standard', 'alpha-Tocopherol acetate, European Pharmacopoeia (EP) Reference Standard', 'DL-alpha-Tocopherol acetate, certified reference material, TraceCERT(R)', 'CCG-269474', 'DB14002', '(+)-alpha-Tocopherol acetate, BioReagent, suitable for insect cell culture, ~1360 IU/g', '.ALPHA.-TOCOPHEROL ACETATE. D-', 'Tocopheryl Acetate, a, Pharmaceutical Secondary Standard; Certified Reference Material', '.ALPHA.-TOCOPHEROL ACETATE [MI]', 'TOCOPHERYL ACETATE, .ALPHA., D-', '(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl acetate', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate', 'all-rac-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate', 'All-rac-alpha-tocopheryl acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'ALPHA TOCOPHERYL ACETATE (USP-RS)', 'RRR-ALPHA-TOCOPHERYL ACETATE [FCC]', 'TOCOPHERYL ACETATE,D-ALPHA [VANDF]', 'CS-0013056', 'NS00002261', 'T2322', 'VITAMIN E (ALPHA-TOCOPHERYL ACETATE)', 'A11606', 'D70796', 'alpha-TOCOPHEROL ACETATE, UNSPECIFIED FORM', 'EN300-7398027', 'A865381', 'Q364160', 'Z2681891483', 'BioReagent, suitable for insect cell culture, ~1360 IU/g', 'Vitamin E acetate (dimethyl-13C2, acetyl-13C2, 99%; dimethyl-D6, 98%)', '(+)-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANOL ACETATE', '(2R-(2R*(4R*,8R*)))-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRI-DECYL)-2H-1-BENZOPYRAN-6-OL ACETATE', '2H-1-Benzopyran-6-ol,3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-,acetate, (2R)-', 'D-α-Tocopherol acetate', 'Vitamin E acetate', 'D-α-Tocopherol acetate', '58-95-7']"	472.391646	7.91630000000001	missing	mcedrug	pluskal_fda_drugs_5005_J9_id
ANGKOCUUWGHLCE-UHFFFAOYSA-N	ANGKOCUUWGHLCE	C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1	C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1	Glycopyrronium	['Glycopyrronium', 'glycopyrronium bromide', '13283-82-4', 'Robanul', 'Glycopyrrolate ion', 'Glycopyrronium ion', 'Robinal', 'Glycopyrronium cation', 'AHR-504', '(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate', 'Glycopyrrolate cation', 'Seebri Neohaler', 'Glycopyrronium, erythro-', 'NSC250836', 'NSC251251', 'NSC251252', 'NCGC00179456-02', 'Tovanor Breezhaler', '.beta.-1-Methyl-3-pyrrolidyl-.alpha.-cyclopentylmandelate methobromide', 'Prestwick0_000746', 'Prestwick1_000746', 'Prestwick2_000746', 'Prestwick3_000746', 'BSPBio_000732', 'SCHEMBL133002', 'SPBio_002671', 'BPBio1_000806', 'GTPL7459', 'CHEMBL1201335', 'DTXSID2048165', 'CHEBI:94449', 'ANGKOCUUWGHLCE-UHFFFAOYSA-N', 'Qbrexza&reg (glycopyrronium cloth)', 'BDBM50417445', 'Pyrrolidinium, 3-hydroxy-1,1-dimethyl-, bromide, .alpha.-cyclopentylmandelate', 'DB00986', 'MRF-0000310', 'NCGC00179456-01', 'SBI-0206947.P001', 'AB00513912', 'NS00008486', 'D10938', 'AB00513912-08', 'AB00513912_10', 'L001045', 'Q411917', 'BRD-A81233518-004-07-0', '3-(2-Cyclopentyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpyrrolidin-1-ium', '3-[(2-Cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidinium', '(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate', '2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester', '3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium', 'Glycopyrrolate', '596-51-0', 'Glycopyrronium', 'Glycopyrrolate', '596-51-0']	318.20637	2.40159	positive	mcedrug	pluskal_fda_drugs_5005_J9_id
DERZBLKQOCDDDZ-JLHYYAGUSA-N	DERZBLKQOCDDDZ	C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1	cinnarizine	"['cinnarizine', '298-57-7', 'Stugeron', 'Stutgin', 'Cinarizine', 'Dimitronal', 'Stutgeron', 'Dimitron', 'Folcodal', 'Labyrin', 'Midronal', 'Mitronal', 'Glanil', 'Sepan', 'Cinazyn', 'Aplactan', 'Cinnageron', 'Lazeta', 'Marisan', 'Toliman', 'Cinaperazine', 'Cinnipirine', 'Cerepar', 'Cinnarizinum', 'Cerebolan', 'Cinarizina', 'Cinnacet', 'Corathiem', 'Giganten', 'Hilactan', 'Katoseran', 'Processine', 'Sedatromin', 'Siptazin', 'Spaderizine', '1-Benzhydryl-4-cinnamylpiperazine', 'Aplexal', 'Artate', 'Carecin', 'Denapol', 'Ixertol', 'Olamin', '16699-20-0', 'Eglen', 'R 516', '1-Cinnamyl-4-(diphenylmethyl)piperazine', 'R 1575', '516 MD', 'Piperazine, 1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-', '(E)-1-Benzhydryl-4-cinnamylpiperazine', '1-Benzhydryl-4-cinnamylpiperazin', '1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine', 'Stunarone', '1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine', '1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine', 'R-516', '1-trans-Cinnamyl-4-diphenylmethylpiperazine', '1-benzhydryl-4-[(E)-cinnamyl]piperazine', 'CHEMBL43064', 'MLS000028498', '3DI2E1X18L', 'Piperazine, 1-cinnamyl-4-(diphenylmethyl)-', 'CHEBI:31403', 'R-1575', '516-MD', 'MFCD00056037', 'NSC-758400', 'Libotasin', 'Senoger', 'SMR000058307', 'Votegol', 'Zepamol', 'Cero-Aterin', 'Cinarizina [INN-Spanish]', 'Cinnarizinum [INN-Latin]', 'DTXCID802821', '1-(diphenylmethyl)-4-(3-phenylprop-2-en-1-yl)piperazine', 'Apotomin', 'Stonoron', 'Cinnarizine [USAN:INN:BAN:JAN]', 'SR-01000003093', 'EINECS 206-064-8', 'MD 516', 'DTXSID3022821', 'BRN 0626121', 'UNII-3DI2E1X18L', 'Cinnarizine (JAN/USAN/INN)', ""N-Benzhydryl-N'-cinnamylpiperazine"", 'NCGC00015246-02', 'CAS-298-57-7', 'Cinnarizine, powder', 'Prestwick_115', 'Piperazine, (E)-', '1185242-27-6', '1-(Diphenylmethyl)-4-(3-phenyl-2-propen-1-yl)piperazine', 'CINNARIZINE [MI]', 'Opera_ID_1776', 'Prestwick2_000278', 'Prestwick3_000278', 'CINNARIZINE [INN]', 'CINNARIZINE [JAN]', 'CINNARIZINE [USAN]', 'C 5270', 'CINNARIZINE [MART.]', 'Lopac0_000314', 'SCHEMBL44957', 'SCHEMBL44958', 'BSPBio_000156', 'CINNARIZINE [WHO-DD]', 'MLS001148649', 'MLS002207295', 'MLS002222167', 'BPBio1_000172', 'GTPL9072', '1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-piperazine', 'cid_1547484', 'CINNARIZINE [EP IMPURITY]', 'DTXSID80859311', 'CHEBI:131176', '4-((2E)-3-phenylprop-2-enyl)-1-(diphenylmethyl)piperazine', 'CINNARIZINE [EP MONOGRAPH]', 'HMS1568H18', 'HMS2095H18', 'HMS2234B20', 'HMS3260P10', 'HMS3712H18', 'HMS3885F20', 'component of Emesazine (Salt/Mix)', 'HY-B1090', 'Tox21_110109', 'Tox21_500314', 'BDBM50017657', 'NSC290687', 'NSC771642', 'AKOS002134299', 'pound(3/4)98.0%(HPLC)(T)', 'Stugeron|Dimitronal|Stutgin|Cinarizine', 'Tox21_110109_1', 'CCG-204409', 'CS-4656', 'KS-5155', 'LP00314', 'NSC 758400', 'NSC-290687', 'NSC-771642', 'SDCCGSBI-0050302.P002', 'QTL1_000023', 'NCGC00018187-03', 'NCGC00018187-04', 'NCGC00018187-05', 'NCGC00018187-06', 'NCGC00018187-07', 'NCGC00018187-09', 'NCGC00018187-14', 'NCGC00021488-03', 'NCGC00021488-04', 'NCGC00021488-05', 'NCGC00260999-01', 'BC167081', 'LS-15144', 'EU-0100314', 'NS00006812', 'S4727', 'D01295', 'D89561', 'A820077', 'EN300-18169892', 'L001227', 'Q775073', '1-Benzhydryl-4-[3-phenyl-2-propenyl]piperazine #', 'SR-01000003093-2', 'SR-01000003093-6', 'W-106970', 'W-110442', 'BRD-K07220430-001-03-6', 'BRD-K74927006-001-01-2', '1-[di(phenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine', 'Cinnarizine, European Pharmacopoeia (EP) Reference Standard', 'PIPERAZINE, 1-(DIPHENYLMETHYL)-4-(3-PHENYL-2-PROPEN-1-YL)-', 'N90', 'cinnarizine', 'Cinnarizine', '298-57-7']"	368.225249	4.9428700000000045	positive	mcedrug	pluskal_fda_drugs_5005_J9_id
PLHJDBGFXBMTGZ-WEVVVXLNSA-N	PLHJDBGFXBMTGZ	O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1	O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1	furazolidone	"['furazolidone', 'Nitrofurazolidone', '67-45-8', 'Furazolidine', 'Nitrofuroxon', 'Furazolidon', 'Nifurazolidone', 'Diafuron', 'Furaxone', 'Furazol', 'Furazon', 'Furidon', 'Nitrofurazolidonum', 'Furoxone', 'Furozolidine', 'Coryzium', 'Furoxane', 'Nifulidone', 'Roptazol', 'Tikofuran', 'Topazone', 'Trichofuron', 'Tricofuron', 'Tricoron', 'Trifurox', 'Furall', 'Furaxon', 'Furoxal', 'Furoxon', 'Giardil', 'Giarlam', 'Medaron', 'Neftin', 'Nicolen', 'Optazol', 'Ortazol', 'Puradin', 'Corizium', 'Enterotoxon', 'Sclaventerol', 'Viofuragyn', 'Bifuron', 'Furovag', 'Nifuran', 'Furox', 'Furoxone Swine Mix', 'Usaf ea-1', ""3-(5'-Nitrofurfuralamino)-2-oxazolidone"", 'N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone', '3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone', 'Furazolidona', 'Furazolidonum', '2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-', '5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine', 'N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one', '3-((5-Nitrofurylidene)amino)-2-oxazolidone', '3-(5-Nitrofurfurylideneamino)-2-oxazolidinone', '3-((5-Nitrofurfurylidene)amino)-2-oxazolidone', '3-((5-Nitrofurfurylidene)amino)-2-oxazolidinone', '3-[(5-Nitrofurylidene)amino]-2-oxazolidone', '3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one', '3-(((5-Nitro-2-furanyl)methylene)amino)-2-oxazolidinone', '3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone', 'NF 180 custom mix ten', '3-[[(5-Nitro-2-furanyl)methylene]amino]-2-oxazolidinone', 'NSC-6469', '3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one', '2-Furanmethanimine, 5-nitro-N-(2-oxo-3-oxazolidinyl)-', 'MLS000069727', '3-{[(5-Nitro-2-furanyl)methylene]amino}-2-oxazolidinone', '2-Oxazolidinone, 3-(((5-nitro-2-furanyl)methylene)amino)-', 'NSC6469', '2-Oxazolidinone, 3-((5-nitrofurfurylidine)amino)-', 'MFCD00010550', 'NF 180', 'NCGC00095304-02', 'SMR000058228', '2-Oxazolidinone, 3-((5-nitrofurfurylidene)amino)-', 'Fiurox aerosol powder', '3-(((5-Nitrofuran-2-yl)methylene)amino)oxazolidin-2-one', 'DTXCID60809632', 'Furoxone (TN)', '1217222-76-8', '3-((5-Nitrofurfurylidine)amino)-2-Oxazolidinone', '3-[(5-Nitrofurfurylidine)amino]-2-Oxazolidinone', '5J9CPU3RE0', 'SR-05000001632', '2-Oxazolidinone, 3-[(5-nitrofurfurylidene)amino]-', '2-Oxazolidinone, 3-[(5-nitrofurfurylidine)amino]-', 'Furazolidone (USP/INN)', 'CHEBI:5195', 'DTXSID4041997', 'CAS-67-45-8', 'FZL', 'component of Topazone', 'component of Tricofuron', 'Opera_ID_256', 'Prestwick2_000808', 'Prestwick3_000808', 'Spectrum5_000742', 'FURAZOLIDONE [MI]', 'FURAZOLIDONE [INN]', 'F-8900', 'FURAZOLIDONE [HSDB]', 'FURAZOLIDONE [IARC]', 'CHEMBL1103', 'SCHEMBL64996', 'BSPBio_000675', 'BSPBio_002052', 'FURAZOLIDONE [MART.]', 'MLS001304180', 'BIDD:GT0182', 'FURAZOLIDONE [USP-RS]', 'FURAZOLIDONE [WHO-DD]', 'SPECTRUM1500309', 'BPBio1_000743', 'HMS500E07', '3-[(E)-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one', '3-[[(5-Nitro-2-furanyl)methylene]-amino]-2-oxazolidinone', 'FURAZOLIDONE [GREEN BOOK]', 'PLHJDBGFXBMTGZ-WEVVVXLNSA-N', '3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one', 'FURAZOLIDONE [ORANGE BOOK]', 'HMS1920O22', 'HMS2091H03', 'Pharmakon1600-01500309', 'FURAZOLIDONE [USP IMPURITY]', 'HY-B1336', 'FURAZOLIDONE [USP MONOGRAPH]', 'Tox21_111502', 'CCG-40233', 'NSC757038', 's4528', 'AKOS001678302', 'Furazolidone, Vetec(TM) reagent grade', 'Tox21_111502_1', 'CCG-266758', 'CS-4897', 'DB00614', 'NSC-757038', 'IDI1_000085', 'WLN: T5OJ BNW E1UN- AT5NVOTJ', 'NCGC00095304-01', 'NCGC00095304-03', 'NCGC00095304-04', 'NCGC00095304-05', 'NCGC00095304-06', 'NCGC00188974-01', 'AC-11695', 'AC-32486', 'SBI-0051388.P003', 'AB00443658', '3-(5-nitrofurfurylideneamino)oxazolidin-2-one', 'C07999', 'D00830', 'EN300-122609', 'AB00052000_03', 'Furazolidone, VETRANAL(TM), analytical standard', 'A835757', 'EN300-21037330', 'Furazolidone, Antibiotic for Culture Media Use Only', 'SR-05000001632-1', 'SR-05000001632-3', 'BRD-K10647544-001-02-0', 'BRD-K11756522-001-03-2', 'BRD-K11756522-001-04-0', 'Z57152562', '3-[(E)-(5-nitro-2-furanyl)methylideneamino]-2-oxazolidinone', '3-[[(5-Nitro-2-furanyl)methylene]amino]-2-oxazolidinone, 9CI', '3-([(5-Nitro-2-furyl)methylidene]amino)-1,3-oxazolidin-2-one #', '3-{[(5-NITRO-2-FURYL)METHYLENE]AMINO}-1,3-OXAZOLAN-2-ONE', 'Furazolidone, United States Pharmacopeia (USP) Reference Standard', '3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one', 'InChI=1/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5', 'furazolidone', 'Furazolidone', '67-45-8']"	225.03857	0.53858	missing	mcedrug	pluskal_fda_drugs_5005_J10_id
PYNXFZCZUAOOQC-UTKZUKDTSA-N	PYNXFZCZUAOOQC	CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	Sacubitril	"['Sacubitril', '149709-62-6', 'AHU-377', 'AHU377', 'AHU 377', ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoic acid"", '17ERJ0MKGI', 'C24H29NO5', '4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid', '3-{[(2S,4R)-5-Ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl}propanoic acid', '(2R,4S)-5-(biphenyl-4-yl)-4-((3-carboxypropionyl)amino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, gamma-[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,gammaS)-"", 'Sacubitril [USAN:INN]', 'UNII-17ERJ0MKGI', 'Neparvis', 'MFCD00920862', 'SACUBITRIL [MI]', 'SACUBITRIL [INN]', 'SACUBITRIL [JAN]', 'SACUBITRIL [USAN]', 'SACUBITRIL [WHO-DD]', 'Sacubitril (JAN/USAN/INN)', 'GTPL7857', 'SCHEMBL2707112', 'CHEMBL3137301', 'SACUBITRIL [ORANGE BOOK]', 'DTXSID20164370', 'CHEBI:134714', 'PYNXFZCZUAOOQC-UTKZUKDTSA-N', 'ENTRESTO COMPONENT SACUBITRIL', 'AKOS027321509', 'AM85599', 'DB09292', 'SACUBITRIL COMPONENT OF ENTRESTO', 'NCGC00387800-02', '4-(((2S,4R)-1-([1,1-biphenyl]-4-yl)-5-ethoxy-4-Methyl-5-oxopentan-2-yl)aMino)-4-oxobutanoic acid', 'AC-28899', ""alpha-ethyl (alphaR,gammaS)-gamma-<(3-carboxy-1-oxopropyl)amino>-alpha-methyl<1,1'-biphenyl>-4-pentanoate"", 'AS-16703', 'HY-15407', 'NS00069205', 'D10225', 'EN300-303419', 'J-008612', 'Q17811448', '(2R,4S)-5-biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid ethyl ester', '(2R,4S)-5-Biphenyl-4-yl-4-(3-carboxypropionylamino)-2-methylpentanoic acid ethyl ester', ""[1,1'-Biphenyl]-4-pentanoic acid, -[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, alpha-ethyl ester, (alphaR,S)-"", ""3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoic acid"", ""4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoicacid"", 'Sacubitril', 'Sacubitril', '149709-62-6']"	411.204573	3.4002700000000017	both	mcedrug	pluskal_fda_drugs_5005_J10_id
JWIXXNLOKOAAQT-UHFFFAOYSA-N	JWIXXNLOKOAAQT	CN1CCCC(=C(c2cccs2)c2cccs2)C1	CN1CCCC(=C(c2cccs2)c2cccs2)C1	Tipepidine	['Tipepidine', '5169-78-8', 'Asverin', 'AT 327', '3-(Di-2-thienylmethylene)-1-methylpiperidine', 'CR/662', '3-(dithiophen-2-ylmethylidene)-1-methylpiperidine', 'CRJ662', 'Bitiodin', 'DTXSID2022626', 'Tipedine', '2260ZP67IT', 'Tipepidine (INN)', 'AT-327', 'CR-662', 'NCGC00167424-01', 'TIPEPIDINE [INN]', 'Tipepidina', 'Tipepidinum', 'Tipepidine [INN:DCF]', 'Tipepidinum [INN-Latin]', 'Tipepidina [INN-Spanish]', 'BRN 0212554', 'Tipepidin', 'UNII-2260ZP67IT', '1-Methyl-3-piperidylidenedi(2-thienyl)methane', '3-(Di-2-thienylmethylene)-1-methyl-piperidine', 'Piperidine, 3-(di-2-thienylmethylene)-1-methyl-', 'TIPEPIDINE [MI]', 'Piperidine, 3-(di-2-thienylmethyle)-1-methyl-', 'TIPEPIDINE [WHO-DD]', 'Oprea1_194078', 'Oprea1_494302', 'CBDivE_006087', '4-27-00-06328 (Beilstein Handbook Reference)', 'SCHEMBL410090', 'DTXCID402626', 'CHEMBL1899506', 'CHEBI:135141', 'JWIXXNLOKOAAQT-UHFFFAOYSA-N', 'Tox21_112428', 'AKOS000560001', 'DB13474', 'CAS-5169-78-8', 'HY-121685', 'CS-0083052', 'NS00122702', '3-(di-2-thienylmethylidene)-1-methylpiperidine', 'D08604', '3-(dithiophen-2-ylmethylene)-1-methylpiperidine', 'EN300-6759842', 'A852039', 'Q7808816', '3-[bis(thiophen-2-yl)methylidene]-1-methylpiperidine', 'Tipepidine hydrochloride', '1449686-84-3', 'Tipepidine (hydrochloride)', '3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;hydrochloride', '3-[Bis(thiophen-2-yl)methylidene]-1-methylpiperidine hydrochloride', 'AKOS040740414', 'HY-121685A', 'MS-24544', 'CS-0102967', 'G14154', 'Z3491166777', '3-(Di(thiophen-2-yl)methylene)-1-methylpiperidinehydrochloride', '3-(Di(thiophen-2-yl)methylene)-1-methylpiperidine hydrochloride', 'Tipepidine', 'Tipepidine (hydrochloride)', '1449686-84-3']	275.080242	4.227680000000004	positive	mcedrug	pluskal_fda_drugs_5005_J10_id
OGJPXUAPXNRGGI-UHFFFAOYSA-N	OGJPXUAPXNRGGI	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	norfloxacin	['norfloxacin', '70458-96-7', 'Noroxin', 'Norfloxacine', 'Chibroxin', 'Baccidal', 'Sebercim', 'MK-366', 'Norfloxacino', 'Norfloxacinum', 'Barazan', 'Fulgram', 'AM-715', 'NFLX', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', '1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid', 'Lexinor', 'Zoroxin', 'AM 715', 'MK-0366', 'Norfloxacine [INN-French]', 'Norfloxacinum [INN-Latin]', 'Norfloxacino [INN-Spanish]', 'MFCD00079532', '1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', '3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', 'CCRIS 6302', 'CHEBI:100246', 'EINECS 274-614-4', 'UNII-N0F8P22L1P', '1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure', 'NSC-757250', 'BRN 0567897', 'N0F8P22L1P', 'DTXSID7037680', 'HSDB 8029', 'CHEMBL9', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid', 'MLS000069650', 'DTXCID5017680', '3-Quinolinecarboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-', 'NSC 757250', 'Norfloxacin [USAN:USP:INN:BAN:JAN]', 'NCGC00016916-01', 'NCGC00016916-09', 'SMR000058200', 'Norfloxacin 100 microg/mL in Acetonitrile', 'CAS-70458-96-7', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid', 'Norfloxacine (INN-French)', 'Norfloxacinum (INN-Latin)', 'Norfloxacino (INN-Spanish)', 'NORFLOXACIN (MART.)', 'NORFLOXACIN [MART.]', 'C16H18FN3O3', 'NORFLOXACIN (USP-RS)', 'NORFLOXACIN [USP-RS]', 'norphloxacine', 'NORFLOXACIN (EP MONOGRAPH)', 'NORFLOXACIN (USP IMPURITY)', 'NORFLOXACIN [EP MONOGRAPH]', 'NORFLOXACIN [USP IMPURITY]', 'Norflo', 'MK 0366', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinoline carboxylic acid', 'Norfloxacin (USAN:USP:INN:BAN:JAN)', 'Noroxin (TN)', '1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid', 'SR-01000000222', 'norfloxacina', 'Chibroxine', 'Chibroxol', 'Gonorcin', 'Nolicin', 'Noracin', 'Noraxin', 'Norocin', 'Noroxine', 'Norxacin', 'Uroxacin', 'Utinor', 'Noflo', 'Norfloxacine,(S)', 'Prestwick_633', 'Norfloxacin protomer I', 'Norfloxacin (Norxacin)', 'Norfloxacin protomer II', 'Spectrum_001017', 'NORFLOXACIN [MI]', 'Opera_ID_1423', 'Prestwick0_000221', 'Prestwick1_000221', 'Prestwick2_000221', 'Prestwick3_000221', 'Spectrum2_001017', 'Spectrum3_000524', 'Spectrum4_000453', 'Spectrum5_001154', 'NORFLOXACIN [INN]', 'NORFLOXACIN [JAN]', 'NORFLOXACIN [USAN]', 'Epitope ID:119068', 'NORFLOXACIN [VANDF]', 'SCHEMBL3473', 'Oprea1_375152', 'BSPBio_000261', 'BSPBio_002107', 'KBioGR_000866', 'KBioSS_001497', 'NORFLOXACIN [WHO-DD]', 'MLS006011446', 'BIDD:GT0725', 'DivK1c_000084', 'SPECTRUM1500440', 'SPBio_001173', 'SPBio_002182', 'BPBio1_000289', 'Norfloxacin (JP17/USP/INN)', 'BCBcMAP01_000218', 'GTPL12408', 'HMS500E06', 'KBio1_000084', 'KBio2_001497', 'KBio2_004065', 'KBio2_006633', 'KBio3_001607', 'J01MA06', 'NORFLOXACIN [ORANGE BOOK]', 'S01AE02', 'NINDS_000084', 'Norfloxacin for system suitability', 'HMS1568N03', 'HMS1920B16', 'HMS2090F03', 'HMS2091J16', 'HMS2095N03', 'HMS2235G03', 'HMS3712N03', 'Norfloxacin for peak identification', 'Pharmakon1600-01500440', 'BCP27734', 'HY-B0132', 'RKL10074', 'Tox21_110682', 'Tox21_113441', '1-ethyl-6-fluoro-4-oxo-7-piperazinylhydroquinoline-3-carboxylic acid', 'BDBM50045000', 'CCG-40235', 'NSC757250', 's1509', 'AKOS000417391', 'Tox21_110682_1', 'AC-6855', 'BCP9000993', 'CS-1906', 'DB01059', 'KS-5007', '1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylic Acid', 'IDI1_000084', 'SMP1_000216', 'NCGC00016916-02', 'NCGC00016916-03', 'NCGC00016916-04', 'NCGC00016916-05', 'NCGC00016916-06', 'NCGC00016916-07', 'NCGC00016916-08', 'NCGC00016916-11', 'NCGC00016916-12', 'NCGC00021725-03', 'NCGC00021725-04', 'SY051390', 'SBI-0051464.P002', 'N0817', 'NS00000224', 'EN300-06467', 'C06687', 'D00210', 'N-8650', 'AB00052059-18', 'AB00052059-19', 'AB00052059_20', 'AB00052059_21', 'Norfloxacin, analytical standard, >=98% (TLC)', 'Norfloxacin, VETRANAL(TM), analytical standard', 'Norfloxacin, Antibiotic for Culture Media Use Only', 'Q417897', 'SR-01000000222-2', 'SR-01000000222-3', 'BRD-K11196887-001-05-5', 'BRD-K11196887-001-15-4', 'Z56926638', 'Norfloxacin, British Pharmacopoeia (BP) Reference Standard', 'Norfloxacin, European Pharmacopoeia (EP) Reference Standard', '1-Ethyl-3-carboxy-6-fluoro-7-(piperazinyl-1)-quinolin-4(1H)-one', 'Norfloxacin, United States Pharmacopeia (USP) Reference Standard', '1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaure', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-piperazino-3-quinolinecarboxylic acid', 'Norfloxacin, Pharmaceutical Secondary Standard; Certified Reference Material', '(NFLX)1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid', '1-ethyl-1,4-dihydro-6-fluoro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid', '1-ethyl-4-oxo-6-fluoro-7-(piperazinyl)-1,4-dihydro-quinoline-3-carboxylic acid', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-quinoline-3-carboxylicAcid', '1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid', '1-ethyl-6-fluoro-1,4-dihydro-7-(1-piperazinyl)-4-oxo-3-quinoline carboxylic acid', '1-ethyl-6-fluoro-1,4-dihydro-7-(1-piperazinyl)-4-oxoquinoline-3-carboxylic acid', '1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid #', '1-ethyl-6-fluoro-7-(1-piperazinyl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', '1-ethyl-6-fluoro-7-(1-piperazinyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '7-(1-Piperazinyl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'Norfloxacin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Norfloxacin for system suitability, European Pharmacopoeia (EP) Reference Standard', '(norfloxacin)1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4,4a,8a-tetrahydro-quinoline-3-carboxylic acid (norfloxacin)', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid (Norfloxacin)', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid(1-norfloxacin)', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid(Norfloxacin)', 'norfloxacin', 'Norfloxacin', '70458-96-7']	319.13322	1.30445	positive	mcedrug	pluskal_fda_drugs_5005_J10_id
DYLUUSLLRIQKOE-UHFFFAOYSA-N	DYLUUSLLRIQKOE	CC(C)(O)CNc1nc(-c2nc(C(F)(F)F)ccc2)nc(Nc2cc(C(F)(F)F)ncc2)n1	CC(C)(O)CNc1nc(-c2nc(C(F)(F)F)ccc2)nc(Nc2cc(C(F)(F)F)ncc2)n1	Enasidenib	['Enasidenib', '1446502-11-9', 'AG-221', 'IDHIFA', 'CC-90007 Free Base', 'AG-221 (Enasidenib)', 'Enasidenib [INN]', 'enasidenibum', 'UNII-3T1SS4E7AG', '2-Methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol', '3T1SS4E7AG', 'AG 221', 'AG-221(Enasidenib)', '2-methyl-1-((4-(6-(trifluoromethyl)pyridin-2-yl)-6-((2-(trifluoromethyl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)amino)propan-2-ol', 'CHEBI:145374', '2-Propanol, 2-methyl-1-((4-(6-(trifluoromethyl)-2-pyridinyl)-6-((2-(trifluoromethyl)-4-pyridinyl)amino)-1,3,5-triazin-2-yl)amino)-', '2-Propanol, 2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-', '2-Methyl-1-[(4-[6-(Trifluoromethyl)pyridin-2-Yl]-6-{[2-(Trifluoromethyl)pyridin-4-Yl]amino}-1,3,5-Triazin-2-Yl)amino]propan-2-Ol', '2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol', '2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl}amino)propan-2-ol', 'AG221', 'AG-221; Enasidenib', 'Enasidenib; AG-221', 'ENASIDENIB [MI]', 'Enasidenib (USAN/INN)', 'Enasidenib [USAN:INN]', 'ENASIDENIB [USAN]', 'ENASIDENIB [WHO-DD]', 'GTPL8960', 'CHEMBL3989908', 'SCHEMBL15102202', 'EX-A654', 'L01XX59', 'DYLUUSLLRIQKOE-UHFFFAOYSA-N', 'DTXSID801027942', 'HMS3873D03', 'AMY38698', 'BCP16041', 'BDBM50503251', 'MFCD29472245', 'NSC788120', 's8205', 'AKOS026750439', 'CCG-269476', 'CS-5017', 'DB13874', 'NSC-788120', 'SB19193', 'NCGC00479249-03', 'NCGC00479249-05', 'AC-31318', 'AS-75164', 'HY-18690', 'FT-0700204', 'NS00073630', 'D10901', 'A857662', 'EN300-21679954', 'J-690181', 'Q27077182', 'AG-221; AG 221; AG221; CC-90007; CC 90007; CC90007', '1802003-09-3', '69Q', 'Enasidenib', 'Enasidenib', '1446502-11-9']	473.139877	2.6613300000000004	both	mcedrug	pluskal_fda_drugs_5005_J10_id
IPVQLZZIHOAWMC-QXKUPLGCSA-N	IPVQLZZIHOAWMC	CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	PERINDOPRIL	['PERINDOPRIL', '82834-16-0', 'Perindoprilum', 'McN-A-2833', 'S-9490', 'Coversyl', 'CHEBI:8024', 'UNII-Y5GMK36KGY', 'Y5GMK36KGY', '(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid', 'DTXSID6023440', 'McN-A 2833', 'Perindoprilum [Latin]', 'BRN 4300272', 'DTXCID303440', 'Perindoprilum (Latin)', 'PERINDOPRIL (MART.)', 'PERINDOPRIL [MART.]', '(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester', '(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid', 'Pirindopril', 'Prestarium', 'Coverex', 'Coversum', 'Coverene Cor', '(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid', '11H-Indole-2-carboxylic acid, octahydro-1-(2-((1-ethoxycarbonyl)butyl)amino)-1-oxopropyl)-, (2S-(1(R*(R*)),2-alpha,3a-beta,7a-beta))-', '1H-Indole-2-carboxylic acid, 1-(2-((1-(ethoxycarbonyl)butyl)amino)-1-oxopropyl)octahydro-, (2S-(1(R*(R*)),2alpha,3abeta,7abeta))-', 'ethyl N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvalinate', 'CAS-82834-16-0', 'Perindopril (USAN/INN)', 'Perindopril [USAN:INN:BAN]', 'S 9490', 'NCGC00159509-02', '(2S,3aS,7aS)-1-((2S)-2-(((2S)-1-ethoxy-1-oxopentan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acid', '(2S,3aS,7aS)-1-[(S)-N-[(S)-1-Carboxybutyl]alanyl]hexahydro-2-indolinecarboxylic acid, 1-ethyl ester', 'ethyl N-((2S)-1-((2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl)-1-oxopropan-2-yl)-L-norvalinate', 'SED-9490', 'DW-7950', 'Spectrum_001948', 'PERINDOPRIL [MI]', 'Spectrum2_001108', 'Spectrum3_001683', 'Spectrum4_000775', 'Spectrum5_001689', 'PERINDOPRIL [INN]', 'PERINDOPRIL [USAN]', 'PERINDOPRIL [VANDF]', 'CHEMBL1581', 'SCHEMBL16205', 'BSPBio_003206', 'KBioGR_001190', 'KBioSS_002502', 'PERINDOPRIL [WHO-DD]', 'MLS002154153', 'BIDD:GT0786', 'SPBio_001216', 'GTPL6367', 'KBio2_002494', 'KBio2_005062', 'KBio2_007630', 'KBio3_002426', 'C09AA04', 'IPVQLZZIHOAWMC-QXKUPLGCSA-N', 'HMS2098M04', 'HMS2232M24', 'HMS3715M04', 'EX-A6377', 'HY-B0130', 'Tox21_113087', 'BDBM50493988', 'AKOS025311315', 'Tox21_113087_1', 'CCG-221101', 'CS-1903', 'DB00790', '1H-Indole-2-carboxylic acid, 1-(2-((1-(ethoxycarbonyl)butyl)amino)-1-oxopropyl)octahydro-', 'NCGC00274070-01', '(2S)-2-[(1S)-1-Carbethoxybutylamino]-1-oxopropyl-(2S,3aS,7aS)-perhydroindole-2-carboxylic acid', 'SMR001233453', 'SBI-0206736.P001', 'NS00117952', 'C07706', 'D03753', 'AB00918721_06', 'EN300-7481397', 'Q277785', 'S-90652', 'SR-01000841817', 'J-523913', 'SR-01000841817-2', 'BRD-K92731339-227-02-3', 'BRD-K92731339-227-03-1', '(2S,3aS,7aS)-1-((S)-2-(((S)-1-Ethoxy-1-oxopentan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acid', '(2S,3aS,7aS)-1-((S)-N-((S)-1-carboxybutyl)alanyl)hexahydro-2-indolinecarboxylicacid1-ethylester', '(2s,3as,7as)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-2-pent-yl]amino]propanoyl]-octahydro-1h-indole-2-carboxylic acid', '(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propionyl}octahydro-1H-indole-2-carboxylic acid', '1H-INDOLE-2-CARBOXYLIC ACID, 1-(2-((1-(ETHOXYCARBONYL)BUTYL)AMINO)-1-OXOPROPYL)OCTAHYDRO-, (2S-(1(R*(R*)),2.ALPHA.,3A.BETA.,7A.BETA.))-', 'PERINDOPRIL ERBUMINE', '107133-36-8', 'ACEON', 'Perindopril tert-butylamine', 'McN-A-2833-109', 'Covapril', 'S-9490-3', 'Perindopril erbumine [USAN]', 'Perindopril (erbumine)', 'Pederindopril', 'CHEBI:8025', 'Perindopril t-Butylamine Salt', 'NSC-758929', 'DTXSID1044198', 'UNII-1964X464OJ', '1964X464OJ', 'PERINDOPRIL T-BUTYLAMINE', '(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)', 'DTXCID9024198', 'S9490-3', 'MFCD02313824', 'NSC 758929', '(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid tert-butylamine salt', 'AMLESSA COMPONENT PERINDOPRIL ERBUMINE', '(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;2-methylpropan-2-amine', 'PERINDOPRIL ERBUMINE (MART.)', 'PERINDOPRIL ERBUMINE [MART.]', 'PERINDOPRIL ERBUMINE (USP-RS)', 'PERINDOPRIL ERBUMINE [USP-RS]', '2-Methylpropan-2-amine (2S,3aS,7aS)-1-((S)-2-(((S)-1-ethoxy-1-oxopentan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylate', 'PERINDOPRIL ERBUMINE (USP MONOGRAPH)', 'PERINDOPRIL ERBUMINE [USP MONOGRAPH]', 'PERINDOPRIL TERT-BUTYLAMINE (EP MONOGRAPH)', 'PERINDOPRIL TERT-BUTYLAMINE [EP MONOGRAPH]', '(2S,3aS,7aS)-1-((2S)-2-((1S)-1-(ethoxycarbonyl)butylamino)propanoyl)octahydro-1H-indole-2-carboxylic acid--2-methylpropan-2-amine (1/1)', '(2S,3aS,7aS)-1-((S)-2-((S)-1-(ethoxycarbonyl)butylamino)propanoyl)octahydroindole-2-carboxylic acid--1,1-dimethylethanamine (1/1)', '(2S,3aS,7aS)-1-[(S)-N-[(S)-1-Carboxybutyl]alanyl]hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)', '(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydro-1H-indole-2-carboxylic acid--2-methylpropan-2-amine (1/1)', '(2S,3aS,7aS)-1-{(S)-2-[(S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydroindole-2-carboxylic acid--1,1-dimethylethanamine (1/1)', 'Aceon (TN)', 'Erbumine, Perindopril', 'PERINDOPRILERBUMINE', 'SCHEMBL41679', 'SPECTRUM1505212', 'CHEMBL1200343', 'HY-B0130A', 'Perindopril erbumine (JAN/USP)', 'AMY3408', 'HMS1922N07', 'HMS2093M06', 'PERINDOPRIL ERBUMINE [JAN]', 'Pharmakon1600-01505212', 'PERINDOPRIL ERBUMINE [VANDF]', 'Tox21_303915', 'BDBM50248096', 'CCG-39035', 'NSC758929', 'PERINDOPRIL ERBUMINE [WHO-DD]', 'Perindopril t-butylamine salt- Bio-X', 'AKOS015841351', 'AKOS015961912', 'CS-1904', 'KS-1243', 'PERINDOPRIL TERT-BUTYLAMINE [MI]', 'NCGC00178276-01', 'NCGC00357164-01', '2-methylpropan-2-amine (2S,3aS,7aS)-1-(((S)-1-ethoxy-1-oxopentan-2-yl)-L-alanyl)octahydro-1H-indole-2-carboxylate', 'AC-19078', 'BP164255', 'PERINDOPRIL ERBUMINE [ORANGE BOOK]', 'CAS-107133-36-8', 'NS00076190', 'S9490', 'C07707', 'D00624', 'EN300-7481645', 'SR-05000001835', 'SR-05000001835-1', 'Q27107642', 'Perindopril erbumine, United States Pharmacopeia (USP) Reference Standard', 'Perindopril tert-butylamine, European Pharmacopoeia (EP) Reference Standard', 'Perindopril erbumine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Perindopril for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Perindopril for stereochemical purity, European Pharmacopoeia (EP) Reference Standard', '(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid; 2-methylpropan-2-amine', '(2S,3aS,7aS)-tert-Butylammonium 1-((S)-2-(((S)-1-(ethoxycarbonyl)butyl)amino)-1-oxopropyl)-octahydroindole-2-carboxylate', '1H-Indole-2-carboxylic Acid, 1-(2-((1-(ethoxycarbonyl)butyl)amino)-1-oxopropyl)octahydro-,(2S-(1(R*(R*))2alpha,3abeta,7abeta))-, compound with 2-Methyl-2-propanamine(1:1)', '2-Methylpropan-2-amine (2S,3aS,7aS)-1-((S)-2-((S)-1-ethoxy-1-oxopentan-2-ylamino)propanoyl)octahydro-1H-indole-2-carboxylate', 'PERINDOPRIL', 'Perindopril (erbumine)', '107133-36-8']	368.231122	1.940599999999999	both	mcedrug	pluskal_fda_drugs_5005_J10_id
OFCNXPDARWKPPY-UHFFFAOYSA-N	OFCNXPDARWKPPY	O=c1ncnc2[nH][nH]cc-21	O=c1ncnc2[nH][nH]cc-21	allopurinol	"['allopurinol', '315-30-0', '1H-Pyrazolo[3,4-d]pyrimidin-4-ol', 'Zyloprim', 'Lopurin', 'Zyloric', 'Suspendol', 'Atisuril', 'Bleminol', 'Caplenal', 'Takanarumin', 'Uripurinol', 'Embarin', 'Foligan', 'Milurit', 'Progout', 'Urosin', 'Anoprolin', 'Cellidrin', 'Epidropal', 'Ailural', 'Allopur', 'Allural', 'Alositol', 'Bloxanth', 'Cosuric', 'Hamarin', 'Ledopur', 'Lysuron', 'Uricemil', 'Uriprim', 'Xanturat', 'Aloral', 'Anzief', 'Apurin', 'Apurol', 'Geapur', 'Gotax', 'Remid', 'Urbol', 'Urolit', 'Urtias', '4-Hydroxypyrazolo[3,4-d]pyrimidine', 'Ketobun-A', 'Apulonga', 'Dabrosin', 'Dabroson', 'Ketanrift', 'Miniplanor', 'Nektrohan', 'Adenock', 'Allozym', 'Aluline', 'Gichtex', 'Monarch', 'Riball', '1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one', 'Allopurinolum', '4-HPP', 'Hexanuret', 'Epuric', 'Allo-Puren', 'Allopurinol(I)', 'Dura Al', '1H-Pyrazolo(3,4-d)pyrimidin-4-ol', '4-Hydroxypyrazolopyrimidine', 'Alopurinol', '180749-06-8', '4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine', '73334-58-4', '4-Hydroxy-3,4-pyrazolopyrimidine', 'Urtias 100', '1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one', '180749-08-0', '4-Hydroxypyrazolo(3,4-d)pyrimidine', 'Sigapurol', 'Aloprim', 'Uritas', 'NSC-1390', 'Alopurinol [INN-Spanish]', '2H-Pyrazolo[3,4-d]pyrimidin-4-ol', 'Allopurinolum [INN-Latin]', '4-Hydroxypyrazolyl(3,4-d)pyrimidine', '1H-pyrazolo[3,4-d]pyrimidin-4(2H)-one', '4H-Pyrazolo(3,4-d)pyrimidin-4-one', ""4'-Hydroxypyrazolol(3,4-d)pyrimidine"", 'BW 56-158', 'AL-100', '1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one', '1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one', 'BW-56-158', '180749-09-1', 'Zyloprim (TN)', '1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one', '916980-04-6', 'B. W. 56-158', 'CHEBI:40279', '4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-', '1,5-Dihydropyrazolo[3,4-d]pyrimidin-4-one', '1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one', '63CZ7GJN5I', 'MFCD00599413', 'NSC-101655', 'MLS000069453', '180749-07-9', '184789-03-5', '9002-17-9', 'DTXSID4022573', 'NSC1390', '1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one', 'NSC101655', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,2-dihydro-', 'SMR000059083', '4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine', 'DTXCID502573', '1H-Pyrazolo[3,4-d]pyrimidin-4-ol (9CI)', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,7-dihydro- (9CI)', 'Xanthine oxidase', 'DUZALLO COMPONENT ALLOPURINOL', 'Hexanurat', 'NCGC00015094-02', 'NCGC00094580-04', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 2,5-dihydro- (9CI)', '4H-Pyrazolo[3,4-d]pyrimidin-4-one, 2,7-dihydro- (9CI)', 'BW-56158', '1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', '1,5-Dihydro-pyrazolo[3,4-d]pyrimidin-4-one', 'ALLOPURINOL (MART.)', 'ALLOPURINOL [MART.]', 'ALLOPURINOL (USP-RS)', 'ALLOPURINOL [USP-RS]', 'BW 56158', 'ALLOPURINOL (EP IMPURITY)', 'ALLOPURINOL [EP IMPURITY]', '4H-Pyrazolo[3, 1,5-dihydro-', 'Ailurial', 'ALLOPURINOL (EP MONOGRAPH)', 'ALLOPURINOL [EP MONOGRAPH]', 'WLN: T56 BMN GN INJ FQ', 'ALLOPURINOL (USP MONOGRAPH)', 'ALLOPURINOL [USP MONOGRAPH]', '4-Hydroxypyrazolyl[3,4-d]pyrimidine', ""4'-Hydroxypyrazolol[3,4-d]pyrimidine"", 'NSC 1390', 'CAS-315-30-0', 'CCRIS 626', 'NSC 101655', 'HSDB 3004', 'SR-05000001983', 'EINECS 206-250-9', 'UNII-63CZ7GJN5I', 'allopurinolo', 'Zurinol', 'Uricto', 'ATH008', '4-Hydroxypyrazol[3,4-D]pyrimidine', 'Prestwick_511', 'Xanthomax-100', 'Xanthomax-300', 'Aluline 100', 'Aluline 300', 'Hamarin 100', 'Hamarin 300', 'Zyloric-300', 'Allopurinol [USAN:USP:INN:BAN:JAN]', 'Allopurinol (Zyloprim)', 'Spectrum_000026', 'ALLOPURINOL [MI]', 'Opera_ID_1680', 'Spectrum2_000098', 'Spectrum3_000289', 'Spectrum4_000135', 'Spectrum5_000768', 'ALLOPURINOL [INN]', 'ALLOPURINOL [JAN]', 'Lopac-A-8003', '1,4-d]pyrimidin-4-one', 'ALLOPURINOL [HSDB]', 'ALLOPURINOL [USAN]', 'A 8003', 'cid_2094', 'SCHEMBL4627', 'CHEMBL1467', 'NCIOpen2_001825', 'Lopac0_000102', 'ALLOPURINOL [WHO-DD]', 'ALLOPURINOL [WHO-IP]', 'BSPBio_001798', 'KBioGR_000550', 'KBioSS_000386', 'MLS001148183', 'US9138393, Allopurinol', 'US9144538, Allopurinol', 'DivK1c_000685', 'SPECTRUM1500108', 'SPBio_000056', 'ALLOPURINOLUM [WHO-IP]', ""4'-HPP"", 'GTPL6795', 'SCHEMBL1128219', 'Allopurinol (JP17/USP/INN)', 'BDBM35440', 'HMS502C07', 'KBio1_000685', 'KBio2_000386', 'KBio2_002954', 'KBio2_005522', 'KBio3_001298', 'ALLOPURINOL [ORANGE BOOK]', 'M04AA01', 'NINDS_000685', 'BDBM181133', 'HMS1920A15', 'HMS2091G15', 'HMS2234M09', 'HMS3259K13', 'HMS3260E06', 'HMS3371I11', 'HMS3651O13', 'HMS3714L22', 'Pharmakon1600-01500108', 'AMY18272', 'BCP26973', 'HY-B0219', 'STR05189', 'Tox21_110082', 'Tox21_200922', 'Tox21_500102', '4-Hydroxy-pyrazolo[3,4-d]pyrimidin', 'AC-019', 'BDBM50016784', 'BDBM50140241', 'CCG-38916', 'NSC755858', 's1630', 'SC1118', 'SC2251', 'AKOS000267490', 'AKOS000269759', 'AKOS024255717', 'Tox21_110082_1', 'Allopurinol, xanthine oxidase inhibitor', 'CCG-204197', 'CCG-221406', 'CCG-266128', 'DB00437', 'LP00102', 'NC00492', 'NSC-755858', 'SB10164', 'SDCCGSBI-0050090.P005', 'IDI1_000685', 'NCGC00015094-01', 'NCGC00015094-03', 'NCGC00015094-04', 'NCGC00015094-05', 'NCGC00015094-06', 'NCGC00015094-07', 'NCGC00015094-08', 'NCGC00015094-22', 'NCGC00091134-01', 'NCGC00091134-02', 'NCGC00091134-03', 'NCGC00094580-01', 'NCGC00094580-02', 'NCGC00094580-05', 'NCGC00188948-01', 'NCGC00258476-01', 'NCGC00260787-01', 'TS-00028', 'SBI-0050090.P004', '1H-PYRAZOLO(3,4-D)PYRIMDIN-4-OL', '2H-Pyrazolo[3,4-d]pyrimidin-4-ol (9CI)', 'A0907', 'EU-0100102', 'FT-0602537', 'FT-0661492', 'FT-0685730', 'FT-0764079', 'NS00000618', 'SW199406-4', '1,5-dihydropyrazolo[3,4-d]-pyrimidin-4-one', 'EN300-34144', 'VU0611037-1', 'BIM-0061756.0001', 'D00224', 'F18007', 'AB00173448-03', 'AB00173448-04', 'AB00173448_05', 'AB01274719-01', 'AB01274719_02', '1,5-Dihydro-4H-pyrazolo(3,4-d)pryimidin-4-one', 'AB-323/25048497', 'Allopurinol (4-Hydroxypyrazolo[3,4-d]pyrimidine)', 'Q412486', 'SR-01000075595', '4H-pyrazolo[3,4-d]pyrimidin-4-one, 1,7-dihydro-', 'J-504736', 'SR-01000075595-1', 'SR-05000001983-1', 'SR-05000001983-2', 'W-106892', 'F2173-0394', 'F3329-0375', 'Z104486670', 'Allopurinol, British Pharmacopoeia (BP) Reference Standard', 'Allopurinol, European Pharmacopoeia (EP) Reference Standard', 'Allopurinol, United States Pharmacopeia (USP) Reference Standard', '1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one Synonym:  Allopurinol', 'Allopurinol, Pharmaceutical Secondary Standard; Certified Reference Material', '1H-Pyrazolo[3,4-d]pyrimidin-4-ol;1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE', 'InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10', 'allopurinol', 'Allopurinol', '315-30-0']"	136.038511	0.1176699999999998	positive	mcedrug	pluskal_fda_drugs_5005_J10_id
QAGYKUNXZHXKMR-HKWSIXNMSA-N	QAGYKUNXZHXKMR	Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O	Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O	nelfinavir	['nelfinavir', '159989-64-7', 'Viracept', 'Viracept (TN)', 'UNII-HO3OGH5D7I', 'HO3OGH5D7I', 'Nelfinavir (INN)', 'NSC-747167', 'AG-1343', 'CHEBI:7496', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', 'CHEMBL584', '(3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide', 'DTXSID5035080', 'NSC 747167', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide', '1UN', '2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE', 'N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-', 'NLF', 'NELFINAVIR [INN]', 'Nelfinavir [INN:BAN]', 'NFV', '(3S,4aS,8aS)-N-(tert-Butyl)-2-((2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylthio)butyl)decahydroisoquinoline-3-carboxamide', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2-(2S*,3S*),3-alpha,4a-beta,8a-beta))-', 'CHEMBL1205', 'AG1341', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-', 'SMR000596515', 'NSC722664', 'NCGC00090782-03', 'NELFINAVIR MESYLATE AG1343', 'nelfinavirum', 'Met-SDF-1.beta. & Nelfinavir', '1ohr', '(3S,4aS,8aS)-N-tert-butyl-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylsulfanyl)butyl)decahydroisoquinoline-3-carboxamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide', 'NELFINAVIR [MI]', 'NELFINAVIR [VANDF]', 'NELFINAVIR [WHO-DD]', 'BIDD:PXR0143', 'SCHEMBL38218', 'BDBM518', 'MLS001195634', 'MLS001304729', 'BIDD:GT0395', 'NELFINAVIR [EMA EPAR]', 'DTXCID3015080', 'GTPL11090', 'J05AE04', 'QAGYKUNXZHXKMR-HKWSIXNMSA-N', 'HMS2232I04', 'Met-Stromal Cell-derived Factor-1.beta. (Human) & Nelfinavir', 'BDBM50061306', 'MFCD01938163', 'NSC747167', 'AKOS000280862', 'AM84529', 'CS-0677', 'DB00220', 'MRF-0000208', 'NCGC00090782-04', 'NCGC00090782-05', 'NCGC00090782-17', 'AC-20032', 'AS-75258', 'HY-15287', 'NS00003195', 'C07257', 'C73027', 'D08259', 'AB00698259-15', 'A810095', 'A810096', 'EN300-18530973', 'Q423366', '(3S, 4aS, 8aS)-2-[(2R, 3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide', '(3S, 4aS, 8aS)-2-[(2R, 3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide', '(3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylsulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide; compound with methanesulfonic acid', '(3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2- [(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-', '3-Isoquinolinecarboxamide,1-dimethyl ethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-', '3-Isoquinolinecarboxamide,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, [3S-[2(2S*,3S*),3.alpha.,4a.beta.,8a.beta.]]-', 'N-(tert-Butyl)-2-(2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylthio)butyl)decahydroisoquinoline-3-carboxamide', 'nelfinavir', 'Nelfinavir', '159989-64-7']	567.313078	4.067780000000004	both	mcedrug	pluskal_fda_drugs_5005_J10_id
PIJVFDBKTWXHHD-HIFRSBDPSA-N	PIJVFDBKTWXHHD	CNC(=O)Oc1cc2c(cc1)N(C)C1N(C)CCC21C	CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1N(C)CC[C@@]21C	physostigmine	['physostigmine', 'Eserine', '57-47-6', 'Antilirium', 'Physostol', 'Esromiotin', 'Ezerin', '(-)-physostigmine', 'Calabarine', 'Fysostigmin', 'Erserine', 'cogmine', 'eserin', 'Eserinum', '(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate', 'Eserolein, methylcarbamate (ester)', 'CCRIS 3422', 'HSDB 3161', 'MCV 4484', 'EINECS 200-332-8', 'UNII-9U1VM840SP', 'NIH 10421', 'NSC 30782', 'NSC-30782', 'Eserine sulfate', '9U1VM840SP', 'CS 58525', 'DTXSID3023471', 'Methyl-carbamic acid, ester with eseroline', 'Carbamic acid, methyl-, ester with eseroline', 'MCV-4484', 'CHEMBL94', 'Physostigmine [USP:BAN]', 'DTXCID603471', 'Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-', 'CHEBI:27953', 'NSC30782', '1,2,3,3abeta,8abeta-Hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)-indol-5-yl methylcarbamate', '(3aS-cis)-1,2,3,3a,8,8a-Hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-ol methylcarbamate (ester)', 'Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)', 'NCGC00093889-03', 'Physostigmine (USP:BAN)', 'Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS,8aR)-', 'PHYSOSTIGMINE (MART.)', 'PHYSOSTIGMINE [MART.]', 'Fysostigmin [Czech]', 'PHYSOSTIGMINE (USP IMPURITY)', 'PHYSOSTIGMINE [USP IMPURITY]', 'CHEMBL537674', '(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate', 'CAS-57-47-6', '[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate', 'Eserolein, methylcarbamate', 'RCRA waste no. P204', 'physostigmin', '(-) physostigmine', '(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo(2,3-b)indol-5-yl methylcarbamate', 'Eserine (TN)', 'Physostigmine (USP)', 'Spectrum_000916', 'Spectrum_001789', 'ESERINUM [HPUS]', 'SpecPlus_000381', 'Prestwick0_000566', 'Prestwick1_000566', 'Prestwick2_000566', 'Prestwick3_000566', 'Spectrum2_000330', 'Spectrum2_000757', 'Spectrum2_001283', 'Spectrum3_000545', 'Spectrum3_000901', 'Spectrum4_000997', 'Spectrum4_001631', 'Spectrum4_001913', 'Spectrum5_000441', 'Spectrum5_000626', 'Spectrum5_001672', 'PHYSOSTIGMINE [MI]', 'physostigmine.salicylic acid', '(-)-ESERINE', 'PHYSOSTIGMINE [HSDB]', 'Lopac0_000483', 'SCHEMBL24044', 'BSPBio_000352', 'BSPBio_002189', 'KBioGR_001433', 'KBioGR_002061', 'KBioGR_002533', 'KBioSS_001396', 'KBioSS_002279', 'PHYSOSTIGMINE [VANDF]', 'MLS001304022', 'DivK1c_006477', 'SPECTRUM1500753', 'SPBio_000339', 'SPBio_000774', 'SPBio_001285', 'SPBio_002571', 'PHYSOSTIGMINE [WHO-DD]', 'BPBio1_000388', 'cid_657348', 'GTPL6598', 'MEGxp0_001872', 'ACon1_000097', 'BDBM11023', 'KBio1_001421', 'KBio2_001396', 'KBio2_002278', 'KBio2_003964', 'KBio2_004846', 'KBio2_006532', 'KBio2_007414', 'KBio3_001689', 'KBio3_001842', 'Eserine, >=98.0% (N)', 'HMS1921G06', 'HMS2089M11', 'HMS2236L08', 'HMS3261B07', 'BCP19735', 'Carbamic acid, ester with eseroline', 'HY-N6608', 'Tox21_111228', 'Tox21_301591', 'Tox21_500483', 'BDBM50004000', 'BDBM50222010', 'CCG-38605', 'AKOS016843649', 'Tox21_111228_1', 'DB00981', 'LP00483', 'SDCCGMLS-0066585.P001', 'SDCCGSBI-0050467.P005', 'ESEROLEIN, METHYLCARBAMATE(ESTER)', 'NCGC00093889-01', 'NCGC00093889-02', 'NCGC00093889-04', 'NCGC00093889-05', 'NCGC00093889-06', 'NCGC00093889-07', 'NCGC00093889-08', 'NCGC00093889-09', 'NCGC00093889-10', 'NCGC00093889-12', 'NCGC00093889-13', 'NCGC00093889-20', 'NCGC00255345-01', 'NCGC00261168-01', '1ST40315', 'AC-15983', 'SMR000718753', 'SBI-0050467.P004', 'CS-0034353', 'EU-0100483', 'NS00004015', 'P0406', 'Physostigmine 100 microg/mL in Acetonitrile', 'C06535', 'D00196', 'E 8375', 'G60920', 'EN300-23839407', 'Q410595', 'Eserine; Antilirium; Physostol; Esromiotin; Ezerin', 'SR-01000075341-1', 'WLN: T B556 EN GNTT&J B1 E1 G1 KOVM1', 'BRD-K25650355-001-02-5', 'BRD-K25650355-059-02-3', 'BRD-K25650355-059-12-2', '(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate hydrochloride', '(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate; 2-hydroxybenzoic acid', '1,2,3,3A.BETA.,8A.BETA.-HEXAHYDRO-1,3A,8-TRIMETHYLPYRROLO(2,3-B)-INDOL-5-YL METHYLCARBAMATE', 'Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-methylcarbamate), (3aS,8aR)-', 'PYRROLO(2,3-B)INDOL-5-OL, 1,2,3,3A,8,8A-HEXAHYDRO-1,3A,8-TRIMETHYL-, METHYLCARBAMATE(ESTER),(3AS-CIS)-', 'Pyrrolo[2, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-', 'Physostigmine salicylate', '57-64-7', 'Eserine salicylate', 'Isopto Eserine', 'Physostigmine monosalicylate', 'Physostigmine (salicylate)', 'UNII-2046ZRO9VU', 'NSC-757275', '2046ZRO9VU', 'CCRIS 3405', 'CHEBI:48883', 'Physostigmini salicylas', 'EINECS 200-343-8', '57-64-7 (salicylate)', 'MLS000028388', 'Physostigmine salicylate [USP:JAN]', 'NSC 757275', 'Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-, mono(2-hydroxybenzoate)', 'SMR000058606', '(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate 2-hydroxybenzoate', 'Physostigmine salicylate (USP:JAN)', 'PHYSOSTIGMINE SALICYLATE (MART.)', 'PHYSOSTIGMINE SALICYLATE [MART.]', 'PHYSOSTIGMINE SALICYLATE (USP-RS)', 'PHYSOSTIGMINE SALICYLATE [USP-RS]', 'Physostol salicylate', 'PHYSOSTIGMINE SALICYLATE (EP MONOGRAPH)', 'PHYSOSTIGMINE SALICYLATE (USP MONOGRAPH)', 'PHYSOSTIGMINE SALICYLATE [EP MONOGRAPH]', 'PHYSOSTIGMINE SALICYLATE [USP MONOGRAPH]', 'SR-01000075341', 'PHYSOSTIGMINESALICYLATE', 'Physostigmine salicylate [JAN]', 'Physostigmine, salicylate (1:1)', 'Antilirium (TN)', 'AR-44', '(3aS,8aR)-1,3a,8-trimethyl-5-(methylcarbamoyloxy)-1,2,3,3a,8,8a-hexahydropyrrolo(2,3-b)indolium salicylate', '(3aS,8aR)-1,3a,8-trimethyl-5-(methylcarbamoyloxy)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indolium salicylate', 'Eserine monosalicylate', 'TL-1380', 'Spectrum_000223', 'Opera_ID_194', 'RCRA waste no. P188', 'SCHEMBL41555', 'KBioSS_000703', 'DivK1c_000339', 'SPECTRUM1500486', 'CHEMBL338975', 'HMS501A21', 'KBio1_000339', 'KBio2_000703', 'KBio2_003271', 'KBio2_005839', 'DTXSID80883232', 'NINDS_000339', 'HMS1920H12', 'HMS2091P16', 'HMS2235G19', 'Pharmakon1600-01500486', 'BCP25378', 'HY-B1266', 'Physostigmine salicylate (JAN/USP)', 'CCG-39918', 'NSC757275', 'PHYSOSTIGMINE SALICYLATE [MI]', 'AKOS037515711', 'SDCCGMLS-0002925.P003', 'IDI1_000339', 'PHYSOSTIGMINE SALICYLATE [VANDF]', 'NCGC00024464-02', 'PHYSOSTIGMINE SALICYLATE [WHO-DD]', 'PHYSOSTIGMINE SALICYLATE [WHO-IP]', 'Eserine salicylate salt, >=97.0% (N)', 'MS-27151', 'CS-0013051', 'NS00078948', 'PHYSOSTIGMINI SALICYLAS [WHO-IP LATIN]', 'D02418', 'A903540', 'SR-01000075341-3', 'SR-01000075341-5', 'SR-01000075341-7', 'Q27121383', 'Physostigmine salicylate, European Pharmacopoeia (EP) Reference Standard', 'Physostigmine salicylate, United States Pharmacopeia (USP) Reference Standard', '[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;2-hydroxybenzoic acid', 'physostigmine', 'Physostigmine (salicylate)', '57-64-7']	275.163377	0.8761700000000001	positive	mcedrug	pluskal_fda_drugs_5005_J11_id
DCCSDBARQIPTGU-HSZRJFAPSA-N	DCCSDBARQIPTGU	CC(C)C(=O)Oc1c(C(CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1	CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1	Fesoterodine	['Fesoterodine', '286930-02-7', '(R) Fesoterodine', 'FESO', 'UNII-621G617227', 'DTXSID80182853', 'Fesoterodine (INN)', '[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', '621G617227', 'FESOTERODINE [INN]', '(R)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl isobutyrate', 'FESOTERODINE (MART.)', 'FESOTERODINE [MART.]', 'Propanoic acid, 2-methyl-, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl ester', '2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate', 'Fesoterodine [INN:BAN]', 'fesoterodinum', 'Fesoterodina', '[2-[(1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', 'starbld0000599', 'FESOTERODINE [MI]', 'FESOTERODINE [VANDF]', 'FESOTERODINE [WHO-DD]', 'SCHEMBL121127', 'GTPL7473', 'CHEMBL1201764', 'DTXCID20105344', 'G04BD11', 'CHEBI:135920', 'DCCSDBARQIPTGU-HSZRJFAPSA-N', 'CS-M2392', 'AKOS015841710', 'DB06702', 'NCGC00346540-01', 'NCGC00346540-02', 'NCGC00346540-03', 'AC-32493', 'HY-70053', 'D07226', 'AB01274866-01', 'AB01274866_02', 'EN300-25668967', 'Q4482372', 'Fesoterodine (L-mandelate)', '1206695-46-6', 'Fesoterodine', 'Fesoterodine (L-mandelate)', '1206695-46-6']	411.277344	4.754560000000005	positive	mcedrug	pluskal_fda_drugs_5005_J11_id
MKUXAQIIEYXACX-UHFFFAOYSA-N	MKUXAQIIEYXACX	Nc1nc(=O)c2c([nH]1)n(COCCO)cn2	Nc1nc(=O)c2c([nH]1)n(COCCO)cn2	acyclovir	['acyclovir', 'Aciclovir', 'Acycloguanosine', '59277-89-3', 'Zovirax', 'Virorax', 'Vipral', 'Wellcome-248U', 'Aciclovirum', '9-[(2-Hydroxyethoxy)methyl]guanine', 'Sitavig', 'Zovir', '2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one', 'Gerpevir', 'Hascovir', 'Acyclovir-side chain-2-3H', 'Aciclovirum [Latin]', 'Acicloftal', 'Cargosil', 'Novirus', '9-(2-Hydroxyethoxy)methylguanine', '9-HYROXYETHOXYMETHYLGUANINE', 'W-248-U', '9-((2-Hydroxyethoxy)methyl)guanine', 'Aciclovirum [INN-Latin]', 'BW-248U', 'DRG-0008', 'CCRIS 1953', 'CHEBI:2453', 'NSC 645011', '141294-79-3', 'HSDB 6511', 'UNII-X4HES1O11F', '2-Amino-1,9-dihydro-9-((2-hydroxyethoxy)methyl)-6H-purin-6-one', 'EINECS 261-685-1', 'X4HES1O11F', 'Aciclovir [INN]', 'MFCD00057880', 'NSC-645011', 'NSC-758477', 'AVACLYR', '2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one', 'DTXSID1022556', 'Acyclovir (Aciclovir)', '2-Amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6H-purin-6-one', '2-Amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-', 'ACYCLOVIR-SIDECHAIN-2-3H', 'Acyclovir [USAN:USP]', 'Zovirax (TN)', 'NSC645011', '9-[(2-Hydroxyethoxy)-methyl]guanine', '2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one', 'MLS000069633', 'DTXCID102556', 'Activir', '9-(2-Hydroxyethoxymethyl)guanine', '6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-hydroxyethoxy)methyl)-', 'Aciclovirum (Latin)', 'AC2', 'Acyclovir [USAN]', '2-amino-9-((2-hydroxyethoxy)methyl)-3H-purin-6(9H)-one', 'NCGC00015061-02', 'Aciclovier', 'SMR000058225', 'Genvir', 'Maynar', 'Zyclir', 'Acyclovir (USAN:USP)', 'ACICLOVIR (IARC)', 'ACICLOVIR [IARC]', '2-amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-3H-purin-6-one', 'CAS-59277-89-3', 'Aciclovirum (INN-Latin)', '6H-Purin-6-one, 1,9-dihydro-2-amino-9-((2-hydroxyethoxy)methyl)-', '2-amino-9-(2-hydroxyethoxymethyl)purin-6-ol', 'ACICLOVIR (MART.)', 'ACICLOVIR [MART.]', 'ACYCLOVIR (USP-RS)', 'ACYCLOVIR [USP-RS]', 'ACICLOVIR (EP MONOGRAPH)', 'ACICLOVIR [EP MONOGRAPH]', 'ACYCLOVIR (USP MONOGRAPH)', 'ACYCLOVIR [USP MONOGRAPH]', 'Viropump', 'AcycloFoam', '2-amino-9-((2-hydroxyethoxy)methyl)-1,9-dihydro-6H-purin-6-one', 'Acic', 'C8H11N5O3', '2-amino-9-{[(2-hydroxyethyl)oxy]methyl}-1,9-dihydro-6H-purin-6-one', 'Acyclo-V', 'Acyclovir Lauriad', 'Acyclovir (USP)', '88713-38-6', 'SR-01000075540', 'ACV & Pluronic F-68', 'VALACICLOVIR HYDROCHLORIDE IMPURITY B (EP IMPURITY)', 'VALACICLOVIR HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'Aclovir', 'Acyclovir & Pluronic F-68', 'Cyclovir', 'Poviral', 'Sitavir', 'VALACICLOVIR HYDROCHLORIDE HYDRATE IMPURITY B (EP IMPURITY)', 'VALACICLOVIR HYDROCHLORIDE HYDRATE IMPURITY B [EP IMPURITY]', 'Prestwick_6', '1pwy', 'BW-248-U', 'Sitavig (TN)', 'Spectrum_001739', 'ACICLOVIR [JAN]', 'ACYCLOVIR [MI]', 'ACYCLOVIR [HSDB]', 'Opera_ID_1674', 'Prestwick0_000086', 'Prestwick1_000086', 'Prestwick2_000086', 'Prestwick3_000086', 'Spectrum2_001563', 'Spectrum3_001874', 'Spectrum4_000225', 'Spectrum5_001093', 'ACYCLOVIR [VANDF]', 'Lopac-A-4669', 'Aciclovir (JP17/INN)', 'CHEMBL184', 'A 4669', 'ACICLOVIR [WHO-DD]', 'ACICLOVIR [WHO-IP]', 'SCHEMBL3175', 'Lopac0_000037', 'ACICLOVIRUM [WHO-IP]', 'BSPBio_000012', 'BSPBio_003348', 'KBioGR_000889', 'KBioSS_002219', 'BIDD:GT0646', 'DivK1c_000185', 'SPECTRUM1503603', 'SPBio_001466', 'SPBio_001951', '2-amino-9-[(2-hydroxyethoxy)methyl]hydropurin-6-one', 'BPBio1_000014', 'GTPL4829', 'SCHEMBL9828560', '9(2-hydroxyethoxymethyl)guanine', 'ACYCLOVIR [ORANGE BOOK]', 'HMS500J07', 'KBio1_000185', 'KBio2_002219', 'KBio2_004787', 'KBio2_007355', 'KBio3_002850', 'D06BB03', 'J05AB01', 'S01AD03', 'NINDS_000185', 'HMS1568A14', 'HMS1922E08', 'HMS2090G09', 'HMS2095A14', 'HMS2234K21', 'HMS3259N10', 'HMS3260G15', 'HMS3269M15', 'HMS3372K02', 'HMS3413D21', 'HMS3655C14', 'HMS3677D21', 'HMS3712A14', 'Pharmakon1600-01503603', 'BCP11036', '9-(2-hydroxyethoxy methyl) guanine', 'Tox21_110075', 'Tox21_500037', '69657-51-8 (Na salt)', 'BDBM50021776', 'BDBM50103518', 'CCG-39909', 'NSC335752', 'NSC758477', 'NSC780378', 's1807', 'AKOS000656213', 'AKOS015995680', 'AKOS022135433', 'Tox21_110075_1', 'AC-8068', 'CS-1353', 'DB00787', 'KS-1027', 'LP00037', 'NC00717', 'NSC-780378', 'SDCCGSBI-0050026.P003', 'IDI1_000185', 'SMP1_000007', 'NCGC00015061-01', 'NCGC00015061-03', 'NCGC00015061-04', 'NCGC00015061-05', 'NCGC00015061-06', 'NCGC00015061-07', 'NCGC00015061-08', 'NCGC00015061-09', 'NCGC00015061-10', 'NCGC00015061-12', 'NCGC00015061-13', 'NCGC00015061-28', 'NCGC00015061-29', 'NCGC00022426-03', 'NCGC00093555-01', 'NCGC00093555-02', 'NCGC00093555-03', 'NCGC00093555-04', 'NCGC00167756-01', 'NCGC00167756-02', 'NCGC00260722-01', 'NCGC00381719-03', 'HY-17422', 'SY051130', 'Acycloguanosine, >=99% (HPLC), powder', 'Aciclovir 1.0 mg/ml in Dimethyl Sulfoxide', 'AM20100442', 'EU-0100037', 'NS00009000', 'SW196324-3', 'C06810', 'D00222', 'EN300-123010', 'A832236', 'A935190', 'Q147101', 'Q-200591', 'SR-01000075540-1', 'SR-01000075540-3', 'SR-01000075540-5', '2-azanyl-9-(2-hydroxyethyloxymethyl)-3H-purin-6-one', 'BRD-K32318651-001-17-9', 'Aciclovir, British Pharmacopoeia (BP) Reference Standard', 'F2173-0946', 'Z1546610471', 'Aciclovir, European Pharmacopoeia (EP) Reference Standard', '2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-purin-6-one', 'Acyclovir, United States Pharmacopeia (USP) Reference Standard', '2-amino-9-((2-hydroxyethoxy)methyl)-3,9-dihydro-6H-purin-6-one', '2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-purin-6-one (ACV)', '2-Amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one #', 'ACV; Acycloguanosine; Acyclovir; NSC 645011; NSC-645011; NSC645011', 'Acyclovir, Pharmaceutical Secondary Standard; Certified Reference Material', 'Aciclovir for peak identification 1, European Pharmacopoeia (EP) Reference Standard', 'Aciclovir for peak identification 2, European Pharmacopoeia (EP) Reference Standard', 'Aciclovir for system suitability, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15', 'acyclovir', 'Acyclovir', '59277-89-3']	225.086189	-1.24094	both	mcedrug	pluskal_fda_drugs_5005_J11_id
UUQMNUMQCIQDMZ-UHFFFAOYSA-N	UUQMNUMQCIQDMZ	CNCCc1ccccn1	CNCCc1ccccn1	betahistine	['betahistine', '5638-76-6', '2-(2-METHYLAMINOETHYL)PYRIDINE', 'Vasomotal', 'N-methyl-2-(pyridin-2-yl)ethanamine', 'Serc base', '2-Pyridineethanamine, N-methyl-', 'N-Methyl-2-pyridineethanamine', 'PT 9 base', '2-[2-(Methylamino)ethyl]pyridine', 'Sinmenier (free base)', 'N-methyl-2-pyridin-2-ylethanamine', 'Betahistina', 'Betahistinum', 'Serc', 'N-Methyl-2-pyridineethylamine', 'methyl[2-(pyridin-2-yl)ethyl]amine', '2-(2-(Methylamino)ethyl)pyridine', '[2-(2-Pyridyl)ethyl]methylamine', 'Pyridine, 2-(2-methylaminoethyl)-', 'NSC 42617', 'Betahistine hydrochloride', 'Betahistine free base', '5638-76-6 (free base)', '(2-(2-Pyridyl)ethyl)methylamine', '2-(beta-Methylaminoethyl)pyridine', 'Pyridine, 2-[2-(methylamino)ethyl]-', 'N-Methyl-N-(2-pyridin-2-ylethyl)amine', 'CHEMBL24441', 'CHEBI:35677', 'beta-Histine', 'X32KK4201D', 'Betahistine (INN)', 'N-Methyl-2-(2-pyridinyl)ethanamine', 'NSC-42617', 'N-Methyl-2-(pyridin-2-yl)ethan-1-amine', 'BETAHISTINE [INN]', 'PYRIDINE, 2-(2-(METHYLAMINO)ETHYL)-', 'Betaistina [DCIT]', 'Betaistina', 'Betahistine [INN:BAN]', 'Betahistinum [INN-Latin]', 'Betahistina [INN-Spanish]', 'EINECS 227-086-4', 'N-Methyl-N-beta-(2-pyridyl)ethylamine', 'BRN 0112294', 'N-Methyl-N-[2-(2-pyridyl)ethyl]amine', 'Vestibo', 'UNII-X32KK4201D', 'Ethyl nipicotate', '.beta.-Histine', 'Vestibo (TN)', 'HISTALEAN', 'Methyl-(2-pyridin-2-yl-ethyl)-amine', 'Spectrum_000274', 'BETAHISTINE [MI]', 'Betahistine dihdrochloride', 'Prestwick0_000543', 'Prestwick1_000543', 'Prestwick2_000543', 'Prestwick3_000543', 'Spectrum2_001191', 'Spectrum3_001735', 'Spectrum4_000254', 'Spectrum5_001393', 'BETAHISTINE [VANDF]', 'EC 227-086-4', '2-(methylaminoethyl)pyridine', 'BETAHISTINE [MART.]', '(2-Methylaminoethyl)pyridine', 'BETAHISTINE [WHO-DD]', 'BSPBio_000585', 'BSPBio_003410', 'KBioGR_000688', 'KBioSS_000754', 'methyl(2-pyridinyl)ethylamine', 'MLS000028903', 'DivK1c_000602', 'SCHEMBL125582', 'SPBio_001261', 'SPBio_002506', 'BPBio1_000645', 'cid_203875', 'OBE101', 'DTXSID3022665', '2-(2(methylamino)ethyl)pyridine', '2-(2-methylaminoethyl) pyridine', 'BDBM96589', 'GTPL11937', 'KBio1_000602', 'KBio2_000754', 'KBio2_003322', 'KBio2_005890', 'KBio3_002630', 'EX-A921', 'NINDS_000602', '2-(2-methylamino-ethyl)-pyridine', 'HMS3886O12', 'BCP16849', 'HY-B0524', 'Methyl-(2-pyridin-2-ylethyl)amine', 'N-methyl-2-pyridin-2-ylethaneamine', 'NSC42617', 'AKOS BBS-00002883', '2-(.beta.-Methylaminoethyl)pyridine', '2-[2-(N-methylamino)ethyl]pyridine', 'AR1013', 'methyl-(2-pyridin-2-yl-ethyl)amine', 'MFCD00006362', 's5619', 'AKOS000255727', 'N-methyl-2-(pyridine-2-yl)ethanamine', '2-(2-Methylaminoethyl)pyridine, 97%', 'CCG-266132', 'DB06698', 'N-Methyl-2-(2-pyridinyl)ethanamine #', 'PS-4217', 'SB17406', 'SB37365', 'IDI1_000602', 'NCGC00093362-02', 'NCGC00093362-03', 'N-Methyl-N-.beta.-(2-pyridyl)ethylamine', 'SMR000059096', 'SBI-0051588.P003', 'AB00053577', 'CS-0009496', 'NS00006018', 'EN300-17834', 'D07522', 'methyl-[2-(2-pyridyl)ethyl]amine;hydrochloride', 'AB00053577_12', 'AB00053577_13', 'N-methyl-2-(2-pyridinyl)ethanamine;hydrochloride', 'N-methyl-2-pyridin-2-yl-ethanamine;hydrochloride', 'Q368995', 'Q-200707', 'BRD-K91315211-300-02-4', 'BRD-K91315211-334-02-3', 'F2158-0901', 'Betahistine (dihydrochloride)', '5579-84-0', 'betahistine', 'Betahistine (dihydrochloride)', '5579-84-0']	136.100048	0.7887899999999999	positive	mcedrug	pluskal_fda_drugs_5005_J11_id
UHTHHESEBZOYNR-UHFFFAOYSA-N	UHTHHESEBZOYNR	COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1	COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1	Vandetanib	['Vandetanib', '443913-73-3', 'Zactima', 'ZD6474', 'Caprelsa', 'N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine', 'vandetanib (zd6474)', 'ZD-6474', 'N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine', 'ZD 6474', 'GNF-PF-2188', 'ZD-64', 'NSC-744325', 'NSC-760766', 'CHEBI:49960', 'UNII-YO460OQ37K', 'YO460OQ37K', '338992-00-0', 'DTXSID1046681', 'HSDB 8198', 'AZD-6474', 'N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methyl-4-piperidinyl)methoxy)-4-quinazolinamine', 'CHEMBL24828', 'DTXCID9026681', 'MFCD07772346', 'N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinamine', 'NSC 744325', 'NSC 760766', 'Vandetanib [INN]', 'NCGC00167513-01', 'VANDETANIB (MART.)', 'VANDETANIB [MART.]', '4-(4-bromo-2-fluoroanilino)-6-methoxy-7-(1-methylpiperidin-4-ylmethoxy)quinazoline', '4-Quninazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-((1-methyl-4-piperidinyl)methoxy)-', '4-[(4-Bromo-2-fluorophenyl)amino]-6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazoline', 'C22H24BrFN4O2', '4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE', 'CAS-443913-73-3', 'Vandetanib (Zactima)', 'vandetanibum', '2ivu', 'Vandetanib [USAN:INN:BAN:JAN]', 'Caprelsa (TN)', '4-BROMO-2-FLUORO-N-((4E)-6-METHOXY-7-((1-METHYLPIPERIDIN-4-YL)METHOXY)QUINAZOLIN-4(1H)-YLIDENE)ANILINE', 'Vandetanib- Bio-X', 'CH 331', 'CH-331', 'Kinome_3316', 'VANDETANIB [MI]', 'VANDETANIB [JAN]', 'VANDETANIB [USAN]', 'VANDETANIB [VANDF]', 'BDBM21', 'SCHEMBL9044', 'VANDETANIB [WHO-DD]', 'MLS006011672', 'Vandetanib (JAN/USAN/INN)', 'AMY599', 'F9995-0087', 'GTPL5717', 'SCHEMBL21067679', 'VANDETANIB [ORANGE BOOK]', 'cid_3081361', 'AZD6474', 'EX-A422', 'L01XE12', 'UHTHHESEBZOYNR-UHFFFAOYSA-N', 'BCPP000023', 'HMS3244K03', 'HMS3244K04', 'HMS3244L03', 'HMS3654E11', 'HMS3672C07', 'BCP01925', 'Tox21_112511', '443913-73-3 (free base)', 'BDBM50595124', 'NSC744325', 'NSC760766', 'NSC800961', 's1046', 'AKOS015902350', 'Tox21_112511_1', 'AC-5251', 'CCG-269495', 'CS-0130', 'DB05294', 'NSC-800961', 'SB16919', '4-(4-Bromo-2-fluoroanilino)-6-methoxy-7-(1-methylpiperidin-4-yl)methoxyquinazoline', 'N-(4-bromo-2-fluoro-phenyl)-6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-amine', 'NCGC00167513-02', 'NCGC00167513-03', 'NCGC00167513-04', 'NCGC00167513-09', '(4-Bromo-2-fluoro-phenyl)-[6-methoxy-7-(1-methyl-piperidin-4-ylmethoxy)-quinazolin-4-yl]-amine', 'AS-11067', 'BV164508', 'HY-10260', 'SMR002530472', 'SY027438', 'NS00008846', 'SW218092-2', 'A25648', 'D06407', 'EN300-265835', 'V-9402', 'AB01273969-01', 'AB01273969-02', 'AB01273969_04', 'SR-00000000462', 'Q7914515', 'SR-00000000462-2', 'BRD-K77625799-001-01-0', 'Z2512943095', '4-QUINAZOLINAMINE, N-(4-BROMO-2-FLUOROPHENYL)-6-METHOXY-7-((1-METHYL-4- PIPERIDINYL)METHOXY)-', '4-QUINAZOLINAMINE, N-(4-BROMO-2-FLUOROPHENYL)-6-METHOXY-7-((1-METHYL-4-PIPERIDINYL)METHOXY)-', 'Quinazolin-4-amine, N-(4-bromo-2-fluorophenyl)-6-mthoxy-7-[(1-methyl-4-piperidinyl)methoxy]-', 'Vandetanib;7-((4-aminocyclohexyl)methoxy)-N-(4-bromo-2-fluorophenyl)-6-methoxyquinazolin-4-amine', 'ZD6', 'Vandetanib', 'Vandetanib', '443913-73-3']	474.106666	2.8897400000000006	both	mcedrug	pluskal_fda_drugs_5005_J11_id
QAGYKUNXZHXKMR-HKWSIXNMSA-N	QAGYKUNXZHXKMR	Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O	Cc1c(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)cccc1O	nelfinavir	['nelfinavir', '159989-64-7', 'Viracept', 'Viracept (TN)', 'UNII-HO3OGH5D7I', 'HO3OGH5D7I', 'Nelfinavir (INN)', 'NSC-747167', 'AG-1343', 'CHEBI:7496', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', 'CHEMBL584', '(3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide', 'DTXSID5035080', 'NSC 747167', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide', '1UN', '2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE', 'N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-', 'NLF', 'NELFINAVIR [INN]', 'Nelfinavir [INN:BAN]', 'NFV', '(3S,4aS,8aS)-N-(tert-Butyl)-2-((2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylthio)butyl)decahydroisoquinoline-3-carboxamide', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2-(2S*,3S*),3-alpha,4a-beta,8a-beta))-', 'CHEMBL1205', 'AG1341', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-', 'SMR000596515', 'NSC722664', 'NCGC00090782-03', 'NELFINAVIR MESYLATE AG1343', 'nelfinavirum', 'Met-SDF-1.beta. & Nelfinavir', '1ohr', '(3S,4aS,8aS)-N-tert-butyl-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylsulfanyl)butyl)decahydroisoquinoline-3-carboxamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide', 'NELFINAVIR [MI]', 'NELFINAVIR [VANDF]', 'NELFINAVIR [WHO-DD]', 'BIDD:PXR0143', 'SCHEMBL38218', 'BDBM518', 'MLS001195634', 'MLS001304729', 'BIDD:GT0395', 'NELFINAVIR [EMA EPAR]', 'DTXCID3015080', 'GTPL11090', 'J05AE04', 'QAGYKUNXZHXKMR-HKWSIXNMSA-N', 'HMS2232I04', 'Met-Stromal Cell-derived Factor-1.beta. (Human) & Nelfinavir', 'BDBM50061306', 'MFCD01938163', 'NSC747167', 'AKOS000280862', 'AM84529', 'CS-0677', 'DB00220', 'MRF-0000208', 'NCGC00090782-04', 'NCGC00090782-05', 'NCGC00090782-17', 'AC-20032', 'AS-75258', 'HY-15287', 'NS00003195', 'C07257', 'C73027', 'D08259', 'AB00698259-15', 'A810095', 'A810096', 'EN300-18530973', 'Q423366', '(3S, 4aS, 8aS)-2-[(2R, 3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide', '(3S, 4aS, 8aS)-2-[(2R, 3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide', '(3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylsulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide; compound with methanesulfonic acid', '(3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide', '(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide', '3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2- [(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-', '3-Isoquinolinecarboxamide,1-dimethyl ethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-', '3-Isoquinolinecarboxamide,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, [3S-[2(2S*,3S*),3.alpha.,4a.beta.,8a.beta.]]-', 'N-(tert-Butyl)-2-(2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylthio)butyl)decahydroisoquinoline-3-carboxamide', 'Nelfinavir (Mesylate)', '159989-65-8', 'nelfinavir', 'Nelfinavir (Mesylate)', '159989-65-8']	567.313078	4.067780000000004	both	mcedrug	pluskal_fda_drugs_5005_J11_id
DLJKPYFALUEJCK-IIELGFQLSA-N	DLJKPYFALUEJCK	CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O	CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O	CARBOPROST	['CARBOPROST', '35700-23-3', 'Carboprostum', 'Prostin 15M', '15-ME-PGF2-alpha', 'UNII-7B5032XT6O', '(15S)-15-Methylprostaglandin F2alpha', '15-Methylprostaglandin F2-alpha', '(15S)-15-Methyl-PGF2alpha', '7B5032XT6O', '15-methyl-pgf2.alpha.', '15(S)-Methylprostaglandin F2-alpha', 'Carboprostum [INN-Latin]', 'U 32921', 'BRN 2949991', 'U-32,921', '15-methyl-15S-PGF2alpha', 'CHEBI:3403', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid', 'DTXSID4022739', '(15S)-15-Methylprostaglandin F(sub 2alpha)', '15-methylprostaglandin f2.alpha.', '(15s)-15-methyl-pgf2.alpha.', 'U-32921', '15-methyl-15S-Prostaglandin F2alpha', '15(S)-15-methylprostaglandin F2alpha', '15-Methyl prostaglandin F2alpha', 'Carboprostum (INN-Latin)', 'CARBOPROST (MART.)', 'CARBOPROST [MART.]', '15-METHYLPROSTAGLANDIN F2BETA, (15S)-', '(5Z,9-alpha,11-alpha,13E,15S)-9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid', '9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid (5Z,9alpha,11alpha,13E,15S)-', '59286-19-0', '9S,11R,15S-trihydroxy-15-methyl-5Z,13E-prostadienoic acid', '(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid', 'Methyl-pgf2-alpha', '(E,Z)-(1R,2R,3R,5S)-7-(3,5-Dihydroxy-2-((3S)-(3-hydroxy-3-methyl-1-octenyl))cyclopentyl)-5-heptenoic acid', '15-Methyl-pgf2-alpha', '15-Methyl PGF2-alpha', '15(S)-15-methyl-PGF2alpha', '15-Methyl-pgf2-alpha (alpha and beta)', 'Carboprost [USAN:INN:BAN]', '15 Methylprostaglandin F2alpha', '15-Methylprostaglandin F2alpha', '15(S)-15-Methyl pgf2-alpha', '(E,Z)-(1R,2R,3R,5S)-7-[3,5-Dihydroxy-2-[(3S)-(3-hydroxy-3-methyl-1-octenyl)]cyclopentyl]-5-heptenoic acid', '(15s)15 Methyl prostaglandin F2-alpha', '15(S)-15-Methyl-prostaglandin F2-alpha', 'CARBOPROST [MI]', 'CARBOPROST [INN]', 'Carboprost (USAN/INN)', 'CARBOPROST [USAN]', 'CARBOPROST [VANDF]', 'CARBOPROST [WHO-DD]', 'Prosta-5,13-dien-1-oic acid, 15-methyl-9,11,15-trihydroxy-, (5Z,9-alpha,11-alpha,13E,15S)-, (+-)-', 'SCHEMBL433553', 'DTXCID102739', 'CHEMBL1237122', 'G02AD04', 'DLJKPYFALUEJCK-IIELGFQLSA-N', 'HMS3648F18', 'LMFA03010080', 's9327', 'AKOS027326498', 'CCG-268274', '1ST11428', 'MS-25920', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9.alpha.,11.alpha.,13E,15S)-', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9alpha,11alpha,13E,15S)-', 'HY-128428', 'CS-0099506', 'NS00127424', 'C06872', 'D02343', 'G12369', '(15S)-15-METHYLPROSTAGLANDIN F2.ALPHA.', 'SR-01000946499', 'Q5038067', 'SR-01000946499-1', '(15S)-15-METHYLPROSTAGLANDIN F(SUB 2.ALPHA.)', '(5Z,9.ALPHA.,11.ALPHA.,13E,15S)-9,11,15-TRIHYDROXY-15-METHYLPROSTA-5,13-DIEN-1-OIC ACID', 'Carboprost (tromethamine)', '58551-69-2', 'CARBOPROST', 'Carboprost (tromethamine)', '58551-69-2']	368.256274	3.433000000000002	both	mcedrug	pluskal_fda_drugs_5005_J11_id
SQKXYSGRELMAAU-UHFFFAOYSA-N	SQKXYSGRELMAAU	Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1	Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1	Imidafenacin	['Imidafenacin', '170105-16-5', 'Uritos', 'Staybla', 'KRP-197', '4-(2-Methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide', 'Imidafenacin [INN]', '4-(2-Methyl-1-imidazolyl)-2,2-diphenylbutanamide', 'ONO-8025', 'XJR8Y07LJO', '4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide', 'KRP-197;ONO-8025', 'KRP 197', 'ONO 8025', 'UNII-XJR8Y07LJO', 'Staybla (TN)', 'Uritos (TN)', 'Imidafenacin (JAN/INN)', 'IMIDAFENACIN [MI]', 'IMIDAFENACIN [JAN]', 'IMIDAFENACIN [MART.]', 'CHEMBL53366', 'IMIDAFENACIN [WHO-DD]', 'SCHEMBL929680', 'DTXSID00870104', 'CHEBI:134720', 'SQKXYSGRELMAAU-UHFFFAOYSA-N', 'HMS3886C04', 'BCP10054', 'EX-A4417', 'HY-B0662', 'MFCD09833703', 's5385', 'AKOS030526649', 'AM84591', 'CCG-267694', 'CS-3681', 'DB09262', 'NCGC00183110-01', 'NCGC00183110-02', 'AS-47648', 'Imidafenacin hydrochloride, >=95% (HPLC)', 'FT-0670290', 'NS00068131', 'D06273', 'F14841', 'A882053', 'L001601', 'J-521484', 'Q6003989', '1H-Imidazole-1-butanamide, 2-methyl-alpha,alpha-diphenyl-', '4-(2-methyl-1-imidazolyl)-2,2-diphenylbutanamide hydrochloride', '2-Methyl-|A,|A-diphenyl-1H-imidazole-1-butanamide hydrochloride', '4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide, AldrichCPR', 'Imidafenacin', 'Imidafenacin', '170105-16-5']	319.168462	2.8890900000000013	positive	mcedrug	pluskal_fda_drugs_5005_J11_id
FINHMKGKINIASC-UHFFFAOYSA-N	FINHMKGKINIASC	Cc1c(C)nc(C)c(C)n1	Cc1c(C)nc(C)c(C)n1	2,3,5,6-Tetramethylpyrazine	['2,3,5,6-Tetramethylpyrazine', 'TETRAMETHYLPYRAZINE', '1124-11-4', 'Ligustrazine', 'Pyrazine, tetramethyl-', 'Bs factor', 'Tetrapyrazine', 'Tetramethylpyrazin', 'Chuanxiongzine', 'Liqustrazine', 'Ligustizine', '2,3,5,6-Tetramethyl pyrazine', 'chuanxingzine', 'FEMA No. 3237', '2,3,5,6,-Tetramethyl-1,4-pyrazine', 'MFCD00006146', 'V80F4IA5XG', 'MLS000069594', 'DTXSID6047070', 'FEMA 3237', 'Pyrazine, 2,3,5,6-tetramethyl-', 'NSC-36080', 'NSC-46451', 'SMR000059042', '2,5,6-Tetramethylpyrazine', 'TMPZ', 'EINECS 214-391-2', 'NSC 36080', 'NSC 46451', 'UNII-V80F4IA5XG', '2,3,5,6-Tetramethylpyrazine (natural)', 'Ligustrazin', 'CHUANXIONGQIN', 'Opera_ID_849', 'TMP?', 'SCHEMBL77624', 'LIGUSTRAZINE [WHO-DD]', 'CHEMBL303697', '2,3,5,6-Tetramethyl-pyrazine', 'DTXCID4027070', 'FINHMKGKINIASC-UHFFFAOYSA-', 'CHEBI:133246', 'Pyrazine, 2,3,5,6-tetramethyl', 'HMS2235K03', 'HMS3371J08', 'HY-N0264', 'NSC36080', 'NSC46451', 'Tox21_302313', 's3956', '2,3,5,6-Tetramethylpyrazine, 98%', 'AKOS003398567', 'CCG-207974', 'CS-W023183', 'NCGC00247063-01', 'NCGC00256097-01', 'AC-10515', 'AC-34076', 'AS-13206', 'SY011353', 'CAS-1124-11-4', '2,3,5,6-TETRAMETHYLPYRAZINE [FCC]', 'AM20070299', 'FT-0609443', 'NS00013238', 'T0972', '2,3,5,6-TETRAMETHYLPYRAZINE [FHFI]', '2,3,5,6-Tetramethylpyrazine, >=98%, FG', 'EN300-113945', 'F11202', '2,3,5,6-Tetramethylpyrazine, analytical standard', 'A802574', 'AC-907/25014219', 'Q-100069', '2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG', 'Q11319317', 'Z1741976694', '2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%', 'InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3', 'Ligustrazine hydrochloride', '76494-51-4', 'Ligustrazine HCl', '2,3,5,6-tetramethylpyrazine hydrochloride', '2,3,5,6-tetramethylpyrazine;hydrochloride', '126400-81-5', 'tetramethylpyrazine hydrochloride', 'chuanxiongzine hydrochloride', '7YYD00RL0S', 'Ligustrazine (hydrochloride)', 'Ligustrazine hydrochloride [WHO-DD]', 'PYRAZINE, TETRAMETHYL-, MONOHYDROCHLORIDE', 'Pyrazine, 2,3,5,6-tetramethyl-, hydrochloride (1:1)', 'Chuanxiongzine hydrochloride;Tetramethylpyrazine hydrochloride', 'Pyrazine, tetramethyl-, hydrochloride', 'Tetrapyrazine HCl', 'Tetramethylpyrazine HCl', 'LIGUSTRAZINE XHCL', '2,3,5,6-tetramethylpyrazine,hydrochloride', 'UNII-7YYD00RL0S', 'SCHEMBL583535', 'CHEMBL1939729', 'Ligustrazine Hydrochloride ,(S)', 'DTXSID20997867', 'CHEBI:228884', 'MFCD01109103', 's3775', 'AKOS006227644', 'AC-8350', 'CCG-266378', 'AS-16022', 'Tetramethylpyrazine--hydrogen chloride (1/1)', 'EN300-7512774', '2,3,5,6-Tetramethylpyrazine', 'Ligustrazine (hydrochloride)', '76494-51-4']	136.100048	1.49144	positive	mcedrug	pluskal_fda_drugs_5005_J12_id
UDIIBEDMEYAVNG-ZKFPOVNWSA-N	UDIIBEDMEYAVNG	CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O	Isepamicin	['Isepamicin', '58152-03-7', 'HAPA-B', 'Isepamicine', 'Sch 21420', 'isepamicin sulfate', 'HAPA-gentamycin B', 'Sch-21420', 'Isepamicinsulphate', 'Isepacin', 'G7K224460P', 'Isepalline', 'Isepamicina', 'Isepamicinum', 'Isepamicine [French]', 'Isepamicinum [Latin]', 'Isepamicina [Spanish]', 'Isepamicin [USAN:INN:BAN]', 'CCRIS 1919', 'UNII-G7K224460P', 'EINECS 261-143-4', 'BRN 4896716', 'ISEPAMICIN [MI]', 'ISEPAMICIN [INN]', 'ISEPAMICIN [JAN]', 'Isepamicin (USAN/INN)', 'ISEPAMICIN [USAN]', 'ISEPAMICIN [MART.]', 'ISEPAMICIN [WHO-DD]', 'CHEMBL272080', 'DTXSID1048380', 'SCHEMBL18763321', 'SCHEMBL21838768', 'GTPL12136', 'AKOS040758207', 'DB13540', 'NCGC00164587-04', '(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide', 'D-Streptamine, O-6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-N1-(3-amino-2-hydroxy-1-oxopropyl)-2-deoxy-, (S)-', 'O-6-Amino-6-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1->6))-2-deoxy-N(sup 1)-((S)-isoseryl)-D-streptamine', 'HY-106668', 'CS-0026304', 'D02545', '1-N-((S)-3-AMINO-2-HYDROXYPROPIONYL)GENTAMICIN B', '(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanimidic acid', '(S)-3-amino-N-((1R,2S,3S,4R,5S)-5-amino-4-((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)-2-((2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yloxy)-3-hydroxycyclohexyl)-2-hydroxypropanamide', '(S)-O-6-Amino-6-deoxy-alpha-D-glucopyranosyl-(1.4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1.6))-1,3-diamino-N1-(3-aminolactoyl)-1,2,3-trideoxy-D-scyllo-inositol', 'D-STREPTAMINE, O-6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL-(1->6))-N(SUP 1)-(3-AMINO-2-HYDROXY-1-OXOPROPYL)-2-DEOXY-, (S)-', 'D-Streptamine, O-6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1->6))-N(sup 1)-(3-amino-2-hydroxy-1-oxopropyl)-2-deoxy-, (S)-', 'D-Streptamine, O-6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-N(sup 1)-(3-amino-2-hydroxy-1-oxopropyl)-2-deoxy-, (S)-', 'O-6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL-(1->6))-2-DEOXY-N(SUP 1)-((S)-ISOSERYL)-D-STREPTAMINE', 'O-6-Amino-6-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-N(sup 1)-((S)-isoseryl)-D-streptamine', 'Isepamicin sulphate', '67814-76-0', 'Ispallin', 'Exacin', 'Isepamicin monosulfate', '393574-17-9', 'Isepamicin sulfate [MI]', 'Isepamicin sulfate [JAN]', 'Isepamicine sulphate', 'Isepamicin sulfate [WHO-DD]', 'Isepamicine (Isepamycin', 'sch21420) Sulphate', 'F2L211KBUV', '(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide;sulfuric acid', 'Sch 21420 (sulfate)', 'Isepamicin (sulfate)', '(S)-3-Amino-N-((1R,2S,3S,4R,5S)-5-amino-4-(((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-2-(((2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-3-hydroxycyclohexyl)-2-hydroxypropanamide sulf', '(S)-3-Amino-N-((1R,2S,3S,4R,5S)-5-amino-4-(((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-2-(((2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-3-hydroxycyclohexyl)-2-hydroxypropanamide sulfate', 'UNII-F2L211KBUV', 'Isepacin (TN)', 'Isepamicin sulfate (JP17)', 'CHEBI:31722', 'MFCD01683537', 's4271', 'AKOS025311241', 'CCG-270352', 'Isepamicine Sulphate;sch21420 Sulphate', 'D-Streptamine, O-6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1->6))-N1-((2S)-3-amino-2-hydroxy-1-oxopropyl)-2-deoxy-, sulfate (1:1) (salt)', 'D-Streptamine, O-6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1->6))-N1-((3S)-3-amino-2-hydroxy-1-oxopropyl)-2-deoxy-, sulfate (salt)', 'D01826', 'Isepamicin sulfate, VETRANAL(TM), analytical standard', 'Q27277543', 'D-STREPTAMINE, O-6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL-(1->6))-N1-((2S)-3-AMINO-2-HYDROXY-1-OXOPROPYL)-2-DEOXY-, SULFATE (1:1) (SALT)', 'D-STREPTAMINE, O-6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL-(1->6))-N1-((3S)-3-AMINO-2-HYDROXY-1-OXOPROPYL)-2-DEOXY-, SULFATE (SALT)', 'Isepamicin', 'Isepamicin (sulfate)', '67814-76-0']	569.290822	-7.5244000000000115	missing	mcedrug	pluskal_fda_drugs_5005_J12_id
BNRNXUUZRGQAQC-UHFFFAOYSA-N	BNRNXUUZRGQAQC	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O	sildenafil	['sildenafil', '139755-83-2', 'VIAGRA', 'Aphrodil', 'Vizarsin', 'Patrex', 'Sildenafil teva', 'Sildenafil actavis', 'Sildenafil ratiopharm', 'HSDB 7305', 'UK-92480', 'UNII-3M7OB98Y7H', 'Sildenafil (INN)', '3M7OB98Y7H', 'CHEBI:9139', '1-((3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine', 'HIP0908', 'HIP-0908', 'CHEMBL192', 'UK 92480-10', '5-(2-Ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one', 'DTXSID6023579', '5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', 'SILDENAFIL [INN]', 'Sildenafil [INN:BAN]', 'Piperazine, 1-((3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methyl-', 'Aphrodil (TN)', '1-((3-(6,7-DIHYDRO-1-METHYL-7-OXO-3-PROPYL-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-4-ETHOXYPHENYL)SULFONYL)-4-METHYLPIPERAZINE', '5-(2-ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-(ethyloxy)-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE', '7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-', 'PIPERAZINE, 1-((3-(6,7-DIHYDRO-1-METHYL-7-OXO-3-PROPYL-1H-PYRAZOLO(4,3-D)PYRIMIDIN-5-YL)-4-ETHOXYPHENYL)SULFONYL)-4-METHYL-', 'SMR000752512', 'SR-05000001934', 'NCGC00159496-02', '5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', 'sildenafilum', 'Sildenafilo', 'Sildenafil#', '1udt', '1xos', '5-(2-ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo(4,3-d)pyrimidin-7-one', '5-(2-Ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl)-1-methyl-3-propyl-1h,4h,7h-pyrazolo[4,3-d]pyrimidin-7-one', '5-[2-ethoxy-5-(4-methylpiperazinylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo(4,3-d]pyrimidin-7-one', '5-[2-ethoxy-5-(4-methylpiperazinylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', 'Sildenafil- Bio-X', 'Sildenafil Impurity J', 'Spectrum_001555', 'SILDENAFIL [MI]', 'SpecPlus_000798', 'Spectrum2_001648', 'Spectrum3_001892', 'Spectrum4_000586', 'Spectrum5_001508', 'SILDENAFIL [HSDB]', 'SILDENAFIL; VIAGRA', 'SILDENAFIL [VANDF]', 'Cambridge id 7030299', 'SCHEMBL1895', 'SILDENAFIL [WHO-DD]', 'BSPBio_003424', 'KBioGR_001052', 'KBioSS_002035', 'MLS001240224', 'MLS001304737', 'MLS006011565', 'BIDD:GT0352', 'DivK1c_006894', 'SILDENAFIL [EMA EPAR]', 'SPECTRUM1504099', 'SPBio_001775', 'DTXCID003579', 'GTPL4743', 'SCHEMBL5795456', 'SCHEMBL8100377', 'BDBM14390', 'KBio1_001838', 'KBio2_002035', 'KBio2_004603', 'KBio2_007171', 'KBio3_002927', 'G04BE03', '2h42', 'HMS1684K08', 'HMS1922B19', 'HMS2089M12', 'HMS2093O17', 'HMS2233L22', 'HMS3372N07', 'HMS3715P17', 'HMS3740G19', 'Sildenafil 1.0 mg/ml in Methanol', 'AMY39053', 'BCP05337', 'AC-938', 'CCG-21806', 'CCG-39076', 'MFCD00867528', 's4684', 'AKOS008901403', 'AKOS025397193', 'AKOS037623334', 'CS-1577', 'DB00203', 'FD12062', 'SB17345', 'NCGC00095099-01', 'NCGC00095099-02', 'NCGC00095099-03', 'NCGC00095099-04', 'NCGC00370976-03', 'AS-48884', 'BS164403', 'HY-15025', 'SMR004703325', 'SBI-0051920.P002', 'NS00010359', 'C07259', 'D08514', 'EN300-117245', 'AB00052444-02', 'AB00052444-03', 'AB00052444_04', 'AB00052444_05', 'Q191521', 'SR-01000504734', 'J-007309', 'SR-01000504734-1', 'SR-05000001934-1', 'SR-05000001934-2', 'BRD-K50128260-001-01-6', 'BRD-K79759585-001-02-1', 'BRD-K79759585-048-01-4', 'Z1522567175', '5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one', '5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propylpyrazolo[4,3-d]pyrimidin-7-ol', '5-[2-Ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-[2-Ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phenyl]-1-methyl-3-n-propyl-1.6-dihydro-7H-pyrazolo[4,3-d]Pyrimidin-7-one', '5-[2-ethoxy-5-(4-methylpiperazine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ethoxy-5-[(4-methylpiperazine-1-)sulfonyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one', 'sildenafil', 'Sildenafil', '139755-83-2']	474.204924	1.0772200000000005	both	mcedrug	pluskal_fda_drugs_5005_J12_id
DCCSDBARQIPTGU-HSZRJFAPSA-N	DCCSDBARQIPTGU	CC(C)C(=O)Oc1c(C(CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1	CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1	Fesoterodine	['Fesoterodine', '286930-02-7', '(R) Fesoterodine', 'FESO', 'UNII-621G617227', 'DTXSID80182853', 'Fesoterodine (INN)', '[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', '621G617227', 'FESOTERODINE [INN]', '(R)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl isobutyrate', 'FESOTERODINE (MART.)', 'FESOTERODINE [MART.]', 'Propanoic acid, 2-methyl-, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl ester', '2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate', 'Fesoterodine [INN:BAN]', 'fesoterodinum', 'Fesoterodina', '[2-[(1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate', 'starbld0000599', 'FESOTERODINE [MI]', 'FESOTERODINE [VANDF]', 'FESOTERODINE [WHO-DD]', 'SCHEMBL121127', 'GTPL7473', 'CHEMBL1201764', 'DTXCID20105344', 'G04BD11', 'CHEBI:135920', 'DCCSDBARQIPTGU-HSZRJFAPSA-N', 'CS-M2392', 'AKOS015841710', 'DB06702', 'NCGC00346540-01', 'NCGC00346540-02', 'NCGC00346540-03', 'AC-32493', 'HY-70053', 'D07226', 'AB01274866-01', 'AB01274866_02', 'EN300-25668967', 'Q4482372', 'Fesoterodine (fumarate)', '286930-03-8', 'Fesoterodine', 'Fesoterodine (fumarate)', '286930-03-8']	411.277344	4.754560000000005	positive	mcedrug	pluskal_fda_drugs_5005_J12_id
NUZWLKWWNNJHPT-UHFFFAOYSA-N	NUZWLKWWNNJHPT	O=C1c2c(cccc2O)Cc2c1c(O)ccc2	O=C1c2c(cccc2O)Cc2c1c(O)ccc2	anthralin	['anthralin', 'Dithranol', '1143-38-0', '1,8-Dihydroxyanthrone', 'Cignolin', '1,8-Dihydroxy-9-anthrone', 'Chrysodermol', 'Cigthranol', '1,8-Dihydroxyanthracen-9(10H)-one', '9(10H)-Anthracenone, 1,8-dihydroxy-', 'Batridol', 'Psoriacid-Stift', 'Anthra-Derm', 'Drithoscalp', 'Derobin', 'DrithoCreme', 'Lasan', 'Batidrol', 'Psodadrate', 'Psoriacide', 'Anthrone, 1,8-dihydroxy-', '1,8-dihydroxy-10H-anthracen-9-one', 'Dithranolum', 'Anthraderm', 'Dermaline', '1,8-DIHYDROXY-9(10H)-ANTHRACENONE', 'Zithranol-RR', 'CCRIS 628', 'NSC 43970', 'Anthraline', 'NSC 629313', 'CHEBI:37510', 'UNII-U8CJK0JH5M', 'Dithranolum [INN-Latin]', 'U8CJK0JH5M', 'EINECS 214-538-0', 'Anthralin (USP)', 'Anthralin [USP]', 'Dithranol [INN]', 'NSC-43970', 'NSC-629313', 'BRN 2054360', 'CCRIS 5592', 'DTXSID7024538', 'MFCD00053409', 'NSC629313', 'NSC 403736', 'BRN 1976792', 'CHEMBL46469', 'DTXCID504538', 'Dithranol (INN)', '4-06-00-07602 (Beilstein Handbook Reference)', 'NSC43970', 'NCGC00091330-01', 'DITHRANOL (IARC)', 'DITHRANOL [IARC]', 'Dithranolum (INN-Latin)', '1,8-dihydroxy-9,10-dihydroanthracen-9-one', '1,8-Dihydroxy-9(10H)-anthracenone;Anthralin', 'DITHRANOL (MART.)', 'DITHRANOL [MART.]', 'ANTHRALIN (USP-RS)', 'ANTHRALIN [USP-RS]', 'DITHRANOL (EP IMPURITY)', 'DITHRANOL [EP IMPURITY]', 'DITHRANOL (EP MONOGRAPH)', 'DITHRANOL [EP MONOGRAPH]', 'ANTHRALIN (USP MONOGRAPH)', 'ANTHRALIN [USP MONOGRAPH]', 'Dihydroxyanthranol', 'CAS-1143-38-0', 'Anthralin (Dithranol)', 'SR-05000002011', '1,8 Dihydroxy 9 anthrone', 'cignoline', 'Ditranol', 'Zithranol', 'Prestwick_528', 'Anthralin, Dithranol', 'Dithranol  ,(S)', 'BATRIDROL', 'Anthrone,8-dihydroxy-', 'Spectrum_000056', '1,8-dihydroxy-anthrone', 'ANTHRADERM (TN)', 'ANTHRALIN [MI]', 'Spectrum2_000111', 'Spectrum3_000304', 'Spectrum4_000151', 'Spectrum5_000820', 'ANTHRALIN [VANDF]', 'Epitope ID:114081', '1,8-dihydroxy-9-anthrane', 'cid_2202', 'DITHRANOL [WHO-DD]', 'DITHRANOL [WHO-IP]', 'SCHEMBL3197', 'BSPBio_001868', 'KBioGR_000622', 'KBioSS_000436', 'MLS001332632', 'MLS002415712', '1,8,9-Trihydroxyanthracene;', 'DivK1c_000021', 'SPECTRUM1500127', 'SPBio_000122', 'Dithranol, >=90% (HPLC)', 'HMS500B03', 'KBio1_000021', 'KBio2_000436', 'KBio2_003004', 'KBio2_005572', 'KBio3_001368', 'NUZWLKWWNNJHPT-UHFFFAOYSA-', 'D05AC01', 'NINDS_000021', 'HMS1920E07', 'HMS2091K07', 'HMS2271B09', 'HMS3715H19', 'Pharmakon1600-01500127', 'HY-B0738', '9(10H)-Anthracenone,8-dihydroxy-', 'Tox21_111115', 'Tox21_201851', 'Tox21_300290', 'BDBM50041802', 'CCG-38920', 'NSC755873', 's4590', '1,8-dihydroxy-9-(10H)anthracenone', 'AKOS015914122', 'Tox21_111115_1', 'DB11157', 'KS-5183', 'NSC-755873', 'IDI1_000021', '1,8-Dihydroxy-9(10H)-anthracenone #', 'NCGC00091330-02', 'NCGC00091330-03', 'NCGC00091330-04', 'NCGC00091330-05', 'NCGC00091330-07', 'NCGC00253941-01', 'NCGC00259400-01', 'AC-14842', 'NCI60_004019', 'SBI-0051286.P003', 'FT-0625372', 'NS00005038', 'C06831', 'D00233', 'D97650', 'AB00051916_07', 'A803172', 'EN300-18537628', 'Q419397', 'SR-05000002011-1', 'SR-05000002011-2', 'W-108602', 'Dithranol, European Pharmacopoeia (EP) Reference Standard', 'Anthralin, United States Pharmacopeia (USP) Reference Standard', 'Anthralin (Dithranol), Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2', 'anthralin', 'Dithranol', '1143-38-0']	226.062994	1.0893399999999998	missing	mcedrug	pluskal_fda_drugs_5005_J12_id
WHTVZRBIWZFKQO-UHFFFAOYSA-N	WHTVZRBIWZFKQO	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	chloroquine	"['chloroquine', '54-05-7', 'Aralen', 'Chlorochin', 'Chloraquine', 'Artrichin', 'Chloroquina', 'Chloroquinium', 'Capquin', 'Reumachlor', 'Chemochin', 'Chlorquin', 'Clorochina', 'Malaquin', 'Bemaco', 'Arthrochin', 'Bemasulph', 'Chingamin', 'Cidanchin', 'Cocartrit', 'Dichinalex', 'Gontochin', 'Pfizerquine', 'Quinachlor', 'Quinercyl', 'Quinoscan', 'Tresochin', 'Benaquin', 'Bipiquin', 'Elestol', 'Heliopar', 'Iroquine', 'Klorokin', 'Lapaquin', 'Malaren', 'Mesylith', 'Neochin', 'Quinilon', 'Roquine', 'Sanoquin', 'Silbesan', 'Siragan', 'Solprina', 'Sopaquin', 'Trochin', 'Amokin', 'Imagon', 'Nivaquine B', 'Bemaphate', 'Resoquine', 'Malarex', 'Chloroquinum', 'Cloroquina', 'Ronaquine', 'Nivaquine', 'Chlorochine', 'Chlorochinum', 'Quinagamine', 'Khingamin', 'N4-(7-chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine', 'Avlochlor', 'Nivachine', 'Quinagamin', 'Quingamine', 'Resochen', 'Resoquina', 'Reumaquin', 'WIN 244', 'Delagil', 'ST 21 (pharmaceutical)', '1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-', 'RP 3377', 'Chloroquinum [INN-Latin]', 'Cloroquina [INN-Spanish]', 'W 7618', '(+-)-Chloroquine', 'CCRIS 3439', 'CHEBI:3638', 'HSDB 3029', '7-Chloro-4-((4-(diethylamino)-1-methylbutyl)amino)quinoline', 'N4-(7-Chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine', '{4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine', 'EINECS 200-191-2', 'UNII-886U3H6UFF', 'Chloroin', 'Miniquine', 'Rivoquine', 'Tanakene', 'Arolen', 'NSC 187208', 'NSC-187208', 'BRN 0482809', '886U3H6UFF', 'Gontochin phosphate', 'CHEMBL76', '4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine', 'SN 6718', 'Chloroquine [USP:INN:BAN]', 'Ipsen 225', 'N(sup 4)-(7-Chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-1,4-pentanediamine', 'CQ', 'DTXSID2040446', '7-Chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]quinoline', 'Quinoline, 7-chloro-4-((4-(diethylamino)-1-methylbutyl)amino)-', '1,4-Pentanediamine, N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-', 'MFCD00024009', 'NSC187208', 'SN 7618', 'Chloroquine (VAN)', 'Clorochina [DCIT]', 'N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine', 'Chloroquinum (INN-Latin)', 'Cloroquina (INN-Spanish)', '3377 RP', '1,4-Pentanediamine, N(sup 4)-(7-chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-', 'CHLOROQUINE (MART.)', 'CHLOROQUINE [MART.]', 'Chloroquine (USP:INN:BAN)', '1246815-14-4', '3377 RP opalate', 'Chloroquin', 'CHLOROQUINE (USP IMPURITY)', 'CHLOROQUINE [USP IMPURITY]', 'CHLOROQUINE (USP MONOGRAPH)', 'CHLOROQUINE [USP MONOGRAPH]', 'Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-', 'N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine', 'ST 21', '1,4-PENTANEDIAMINE, N(SUP 4)-(7-CHLORO-4-QUINOLINYL)-N(SUP 1),N (SUP 1)-DIETHYL-', 'NSC14050', 'Chloroquine (USP/INN)', 'Malaquin (*Diphosphate*)', 'Cloroquine', 'Chloroquine, 17', 'Arechin (Salt/Mix)', 'Delagil (Salt/Mix)', 'Tanakan (Salt/Mix)', 'RP-3377', 'Bemaphate (Salt/Mix)', 'Resoquine (Salt/Mix)', 'Spectrum_000132', 'Chloroquine + Proveblue', 'CHLOROQUINE [MI]', 'Prestwick0_000548', 'Prestwick1_000548', 'Prestwick2_000548', 'Prestwick3_000548', 'Spectrum2_000127', 'Spectrum3_000341', 'Spectrum4_000279', 'Spectrum5_000707', 'CHLOROQUINE [INN]', '(.+/-.)-Chloroquine', 'CHLOROQUINE [HSDB]', 'Epitope ID:131785', 'MolMap_000009', 'CHLOROQUINE [VANDF]', 'SCHEMBL8933', 'Lopac0_000296', 'BSPBio_000595', 'BSPBio_002001', 'CHLOROQUINE [WHO-DD]', 'KBioGR_000778', 'KBioSS_000592', 'DivK1c_000404', 'CU-01000012392-2', 'SPBio_000174', 'SPBio_002516', 'GNF-Pf-4216', 'BPBio1_000655', 'GTPL5535', 'DTXCID0020446', 'BDBM22985', 'KBio1_000404', 'KBio2_000592', 'KBio2_003160', 'KBio2_005728', 'KBio3_001221', 'P01BA01', 'NINDS_000404', 'HMS2090O03', 'N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine', 'HY-17589A', 's6999', 'AKOS015935106', 'CCG-204391', 'CS-W004760', 'DB00608', 'KH-0005', 'SB73098', 'SDCCGSBI-0050284.P005', 'IDI1_000404', 'SMP2_000034', 'NCGC00015256-02', 'NCGC00015256-03', 'NCGC00015256-04', 'NCGC00015256-05', 'NCGC00015256-06', 'NCGC00015256-07', 'NCGC00015256-08', 'NCGC00015256-09', 'NCGC00015256-10', 'NCGC00015256-13', 'NCGC00015256-17', 'NCGC00015256-28', 'NCGC00162120-01', 'NCI60_000894', 'SY086904', 'WLN: T66 BNJ EMY1&3N2&2 IG', 'SBI-0050284.P004', 'AB00053436', 'C3730', 'CS-0021871', 'FT-0623612', 'NS00001540', 'C07625', 'D02366', 'EN300-120683', 'MLS-0466768.0001', 'AB00053436-05', 'AB00053436_06', 'AB00053436_07', '1, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-', 'Q422438', 'BRD-A91699651-065-01-1', 'BRD-A91699651-316-06-7', '(7-Chloro-4-(4-diethylamino-1-methylbutylamino)-quinoline', 'n(sup4)-(7-chloro-4-quinolinyl)-n(sup1),4-pentanediamine', ""N'-(7-chloroquinolin-4-yl)-N,N-diethylpentane-1,4-diamine"", 'Quinoline, 7-chloro-4-(4-diethylamino-1-methyl-butylamino)-', '7-CHLORO-N-[5-(DIETHYLAMINO)PENTAN-2-YL]QUINOLIN-4-AMINE', 'N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine', 'N(sup4)-(7-chloro-4-quinolinyl)-N(sup1),N(sup1)-diethyl-1,4-pentanediamine', '117399-83-4', 'chloroquine', 'Chloroquine', '54-05-7']"	319.181526	4.001570000000003	both	mcedrug	pluskal_fda_drugs_5005_J12_id
JURKNVYFZMSNLP-UHFFFAOYSA-N	JURKNVYFZMSNLP	CN(C)CCC=C1c2ccccc2C=Cc2ccccc12	CN(C)CCC=C1c2ccccc2C=Cc2ccccc12	cyclobenzaprine	"['cyclobenzaprine', '303-53-7', 'Proheptatriene', 'Proheptatrien', 'Lisseril', 'Proeptatriene', 'Ciclobenzaprina', 'Fexmid', 'Cyclobenzaprinum', 'Cyclobenzaprine [INN]', '10,11-Dehydroamitriptyline', 'MK 130', 'Ro 4-1577', 'Cyclobenzaprinum [INN-Latin]', 'Ciclobenzaprina [INN-Spanish]', 'UNII-69O5WQQ5TI', 'EINECS 206-145-8', '69O5WQQ5TI', 'CHEBI:3996', '9715 R.P.', 'Cyclobenzaprine (INN)', 'MK-130 (AS THE BASE)', '5-(3-Dimetilaminopropiliden)-5H-dibenzo-(a,d)-ciclopentene', 'MK-130', 'N,N-Dimethyl-3-(dibenzo(a,d)cycloheptene-4-ylidene)propylamine', 'Flexeril hydrochloride', '3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine', '3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine', '1-Propanamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-', '1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-', 'N,N-Dimethyl-5H-dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine', 'DTXSID0046933', 'HSDB 8305', 'MK-130 HCl', 'N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine', 'TNX-102', 'NSC78206', 'N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine', 'Proeptatriene [Italian]', '5H-DIBENZO(a,d)CYCLOHEPTENE-delta(sup 5),gamma-PROPYLAMINE, N,N-DIMETHYL-', 'Cyclobenzaprinum (INN-Latin)', 'Ciclobenzaprina (INN-Spanish)', 'N,N-Dimethyl-5H-dibenzo(a,d)cycloheptene-delta5,gamma-propylamine', '3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine', 'CYCLOBENZAPRINE (USP IMPURITY)', 'CYCLOBENZAPRINE [USP IMPURITY]', '3-(5H-DIBENZO(A,D)(7)ANNULEN-5-YLIDENE)-N,N-DIMETHYLPROPAN-1-AMINE', '5H-Dibenzo(a,d)cycloheptene-.delta.5,.gamma.-propylamine, N,N-dimethyl-', 'CAS-6202-23-9', '9715 R.P', '(3-Dibenzo(a,d)cyclohepten-5-ylidene-propyl)-dimethyl-amine', '(3-Dibenzo[a,d]cyclohepten-5-ylidene-propyl)-dimethyl-amine', '3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine', '5-(3-Dimetilaminopropiliden)-5H-dibenzo-(a,d)-ciclopentene [Italian]', 'NCI78206', 'Amrix (Salt/Mix)', 'Flexeril (Salt/Mix)', 'Cycloflex (Salt/Mix)', 'Spectrum_001535', 'Cyclobenzaprinum (Latin)', 'Prestwick0_000445', 'Prestwick1_000445', 'Prestwick2_000445', 'Prestwick3_000445', 'Spectrum2_001534', 'Spectrum3_001566', 'Spectrum4_000162', 'Spectrum5_001259', 'Lopac-C-4542', 'CHEMBL669', 'NCIStruc1_001572', 'NCIStruc2_001486', 'CYCLOBENZAPRINE [MI]', 'BIDD:PXR0152', 'Lopac0_000303', 'Oprea1_534683', 'SCHEMBL38527', 'BSPBio_000490', 'BSPBio_003072', 'KBioGR_000643', 'KBioSS_002015', 'BIDD:GT0485', 'DivK1c_000047', 'SPBio_001348', 'SPBio_002429', 'CYCLOBENZAPRINE [VANDF]', 'BPBio1_000540', 'GTPL7152', 'CYCLOBENZAPRINE [WHO-DD]', 'DTXCID8026933', 'KBio1_000047', 'KBio2_002015', 'KBio2_004583', 'KBio2_007151', 'KBio3_002572', 'M03BX08', 'NINDS_000047', 'BDBM112774', 'CCG-36511', 'NCGC00013841', 'AKOS025255657', 'DB00924', 'RP 9715', 'SDCCGSBI-0050291.P005', 'IDI1_000047', 'MRF-0000742', 'QTL1_000027', 'Cyclobenzaprine hydrochloride (Salt/Mix)', 'NCGC00013841-02', 'NCGC00013841-03', 'NCGC00013841-04', 'NCGC00013841-05', 'NCGC00013841-06', 'NCGC00013841-08', 'NCGC00013841-19', 'NCGC00096951-01', 'NCGC00162122-01', 'dimethyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl})amine', 'NCI60_041725', 'SBI-0050291.P003', 'US8629135, SW-01', 'AB00514668', 'FT-0603167', 'NS00003374', 'C06931', 'D07758', 'EN300-708806', 'AB00053651_07', 'L001021', 'Q5198674', 'BRD-K42348709-003-05-7', 'BRD-K42348709-003-08-1', '5-(3-dimethylaminopropylidene)-5H-dibenzo[a,d]cycloheptene', 'AMITRIPTYLINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'NORTRIPTYLINE HYDROCHLORIDE IMPURITY E [EP IMPURITY]', '5-(3-dimethylaminopropylidene)- 5H-dibenzo[a,d]cycloheptene', '3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine #', '3-(dibenzo[[?],[?]][7]annulen-11-ylidene)-N,N-dimethyl-propan-1-amine', 'N,N-Dimethyl-5H-dibenzo(a,d)cycloheptene-.delta.5,.gamma.-propylamine', ""3-(dibenzo[1,2-a:1',2'-e][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine"", 'N,N-DIMETHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-(SUP .DELTA.5,.GAMMA.)-PROPYLAMINE', 'N,N-DIMETHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-(SUP delta5,gamma)-PROPYLAMINE', 'dimethyl(3-{tricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}propyl)amine', 'Cyclobenzaprine (hydrochloride)', '6202-23-9', 'cyclobenzaprine', 'Cyclobenzaprine (hydrochloride)', '6202-23-9']"	275.1674	4.334960000000003	positive	mcedrug	pluskal_fda_drugs_5005_J12_id
DLJKPYFALUEJCK-IIELGFQLSA-N	DLJKPYFALUEJCK	CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O	CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O	CARBOPROST	['CARBOPROST', '35700-23-3', 'Carboprostum', 'Prostin 15M', '15-ME-PGF2-alpha', 'UNII-7B5032XT6O', '(15S)-15-Methylprostaglandin F2alpha', '15-Methylprostaglandin F2-alpha', '(15S)-15-Methyl-PGF2alpha', '7B5032XT6O', '15-methyl-pgf2.alpha.', '15(S)-Methylprostaglandin F2-alpha', 'Carboprostum [INN-Latin]', 'U 32921', 'BRN 2949991', 'U-32,921', '15-methyl-15S-PGF2alpha', 'CHEBI:3403', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid', 'DTXSID4022739', '(15S)-15-Methylprostaglandin F(sub 2alpha)', '15-methylprostaglandin f2.alpha.', '(15s)-15-methyl-pgf2.alpha.', 'U-32921', '15-methyl-15S-Prostaglandin F2alpha', '15(S)-15-methylprostaglandin F2alpha', '15-Methyl prostaglandin F2alpha', 'Carboprostum (INN-Latin)', 'CARBOPROST (MART.)', 'CARBOPROST [MART.]', '15-METHYLPROSTAGLANDIN F2BETA, (15S)-', '(5Z,9-alpha,11-alpha,13E,15S)-9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid', '9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid (5Z,9alpha,11alpha,13E,15S)-', '59286-19-0', '9S,11R,15S-trihydroxy-15-methyl-5Z,13E-prostadienoic acid', '(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid', 'Methyl-pgf2-alpha', '(E,Z)-(1R,2R,3R,5S)-7-(3,5-Dihydroxy-2-((3S)-(3-hydroxy-3-methyl-1-octenyl))cyclopentyl)-5-heptenoic acid', '15-Methyl-pgf2-alpha', '15-Methyl PGF2-alpha', '15(S)-15-methyl-PGF2alpha', '15-Methyl-pgf2-alpha (alpha and beta)', 'Carboprost [USAN:INN:BAN]', '15 Methylprostaglandin F2alpha', '15-Methylprostaglandin F2alpha', '15(S)-15-Methyl pgf2-alpha', '(E,Z)-(1R,2R,3R,5S)-7-[3,5-Dihydroxy-2-[(3S)-(3-hydroxy-3-methyl-1-octenyl)]cyclopentyl]-5-heptenoic acid', '(15s)15 Methyl prostaglandin F2-alpha', '15(S)-15-Methyl-prostaglandin F2-alpha', 'CARBOPROST [MI]', 'CARBOPROST [INN]', 'Carboprost (USAN/INN)', 'CARBOPROST [USAN]', 'CARBOPROST [VANDF]', 'CARBOPROST [WHO-DD]', 'Prosta-5,13-dien-1-oic acid, 15-methyl-9,11,15-trihydroxy-, (5Z,9-alpha,11-alpha,13E,15S)-, (+-)-', 'SCHEMBL433553', 'DTXCID102739', 'CHEMBL1237122', 'G02AD04', 'DLJKPYFALUEJCK-IIELGFQLSA-N', 'HMS3648F18', 'LMFA03010080', 's9327', 'AKOS027326498', 'CCG-268274', '1ST11428', 'MS-25920', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9.alpha.,11.alpha.,13E,15S)-', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9alpha,11alpha,13E,15S)-', 'HY-128428', 'CS-0099506', 'NS00127424', 'C06872', 'D02343', 'G12369', '(15S)-15-METHYLPROSTAGLANDIN F2.ALPHA.', 'SR-01000946499', 'Q5038067', 'SR-01000946499-1', '(15S)-15-METHYLPROSTAGLANDIN F(SUB 2.ALPHA.)', '(5Z,9.ALPHA.,11.ALPHA.,13E,15S)-9,11,15-TRIHYDROXY-15-METHYLPROSTA-5,13-DIEN-1-OIC ACID', 'CARBOPROST', 'Carboprost', '35700-23-3']	368.256274	3.433000000000002	both	mcedrug	pluskal_fda_drugs_5005_J12_id
IDYZIJYBMGIQMJ-UHFFFAOYSA-N	IDYZIJYBMGIQMJ	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	enoxacin	['enoxacin', '74011-58-8', 'Penetrex', 'Enoxacine', 'Comprecin', '1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid', 'Bactidan', 'Enoxacino', 'Enoxacinum', 'Flumark', 'AT-2266', 'Enoram', 'Enoxor', 'CI-919', 'Almitil', 'PD 107779', 'Enoxacinum [Latin]', 'enofloxacin', 'CI 919', 'PD-107779', '1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'NSC 629661', 'CCRIS 5242', 'CHEBI:157175', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid', 'Enoxacin (hydrate)', 'NSC 627409', 'NSC-629661', 'NSC-758416', 'UNII-325OGW249P', 'BRN 3628995', 'DTXSID5022984', '325OGW249P', 'CHEMBL826', '1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', 'DTXCID002984', 'Enoxin', 'Enoxacinum (Latin)', 'MFCD00133308', 'NSC629661', '1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-', '1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'AT 2266;CI 919', 'Enoxacine [French]', 'NCGC00016927-01', 'Enoxacin (Penetrex)', 'Enoxacino [Spanish]', 'Enoksetin', 'CAS-74011-58-8', 'ENOXACIN (MART.)', 'ENOXACIN [MART.]', 'Enoxacin sesquihydrate;AT-2266 hydrate;CI-919 hydrate', 'Enofloxacine', 'Bactidron', 'Enoxen', 'Penetrex (TN)', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 1-ETHYL-6-FLUORO-1,4-DIHYDRO-4-OXO-7-(1-PIPERAZINYL)', 'ENX', 'SMR000058233', 'Enoxacin (USAN/INN)', 'SR-01000000202', 'AT 2266', 'Enoxacina', 'PD107779', 'Abenox', '1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-(1,8)naphthyridine-3-carboxylic acid', 'Enoxacin [USAN:INN:BAN:JAN]', 'Prestwick_708', 'Spectrum_001539', 'ENOXACIN [USAN]', 'ENOXACIN [INN]', 'ENOXACIN [MI]', 'ENOXACIN [VANDF]', 'Prestwick0_000353', 'Prestwick1_000353', 'Prestwick2_000353', 'Prestwick3_000353', 'Spectrum2_001731', 'Spectrum3_001570', 'Spectrum4_000166', 'Spectrum5_001044', 'E0762', 'ENOXACIN [WHO-DD]', 'Epitope ID:119069', 'Oprea1_147866', 'SCHEMBL33963', 'BSPBio_000445', 'BSPBio_003080', 'Enoxacin, analytical standard', 'KBioGR_000651', 'KBioSS_002019', 'MLS000069645', 'MLS006011976', 'BIDD:GT0191', 'DivK1c_000420', 'SPECTRUM1503215', 'SPBio_001802', 'SPBio_002366', 'ENOXACIN [ORANGE BOOK]', 'BPBio1_000491', 'GTPL8882', 'BCBcMAP01_000009', 'HMS501E22', 'KBio1_000420', 'KBio2_002019', 'KBio2_004587', 'KBio2_007155', 'KBio3_002580', 'J01MA04', 'NINDS_000420', 'HMS1569G07', 'HMS1922I17', 'HMS2090E10', 'HMS2092N20', 'HMS2233K20', 'HMS3372A12', 'HMS3655M08', 'HMS3715H13', 'Pharmakon1600-01503215', 'BCP22623', 'HY-B0268', 'Tox21_110688', 'BDBM50296358', 'CCG-39452', 'NSC758416', 's1756', 'AKOS015838626', 'Tox21_110688_1', 'DB00467', 'KS-5190', '1-ethyl-6-fluoro-4-oxo-7-piperazinylhydropyridino[2,3-b]pyridine-3-carboxylic acid', 'IDI1_000420', 'SMP1_000113', 'NCGC00016927-02', 'NCGC00016927-03', 'NCGC00016927-04', 'NCGC00016927-05', 'NCGC00016927-06', 'NCGC00016927-07', 'NCGC00016927-08', 'NCGC00016927-10', 'NCGC00016927-11', 'NCGC00023864-03', 'NCGC00023864-04', 'NCGC00178309-01', 'NCGC00178309-02', 'NCI60_009618', 'SBI-0051788.P002', 'NS00000506', 'SW196857-3', 'C06979', 'D00310', 'EN300-122627', '1, 6-fluoro-1,4-dihydro- 4-oxo-7-piperazinyl', 'AB00052328-09', 'AB00052328_10', 'AB00052328_11', 'A837996', 'Q1639616', 'SR-01000000202-2', 'SR-01000000202-3', 'BRD-K78113049-001-05-5', 'BRD-K78113049-001-07-1', 'BRD-K78113049-001-12-1', 'Z1544404495', '84294-96-2 (.1.5H2O)', '1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid', '1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro[1,8]naphthyridine-3-carboxylic acid', '1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid', '84294-96-2', 'enoxacin', 'Enoxacin (hydrate)', '84294-96-2']	320.128469	0.6994499999999999	positive	mcedrug	pluskal_fda_drugs_5005_J13_id
BMGQWWVMWDBQGC-IIFHNQTCSA-N	BMGQWWVMWDBQGC	COC1C(N(C)C(=O)c2ccccc2)CC2OC1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31	CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31	Midostaurin	"['Midostaurin', 'PKC412', '120685-11-2', 'Cgp 41251', 'PKC-412', ""4'-N-Benzoylstaurosporine"", 'Benzoylstaurosporine', 'RYDAPT', 'CGP-41251', 'PKC 412', 'UNII-ID912S5VON', 'ID912S5VON', 'NVP-PKC412', 'N-Benzoylstaurosporine', 'CHEBI:63452', 'NSC-656576', 'CHEMBL608533', 'CGP 41231', 'NSC 656576', ""N-((9S,10R,11R,13R)-10-methoxy-9-methyl-1-oxo-2,3,10,11,12,13-hexahydro-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methylbenzamide"", ""4'-N-benzoyl staurosporine"", 'MIDOSTAURIN (MART.)', 'MIDOSTAURIN [MART.]', 'Benzamide, N-(2,3,9,10,11,12-hexahydro-9-methoxy-8-methyl-1-oxo-8,12-epoxy-1H,8H-2,7b,12a-triazadibenzo(a,g)cyclonona(cde)trinden-10-yl)-N-methyl-, (8alpha,9beta,10beta,12alpha)-', 'N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide', 'CGP41251', 'N-benzoyl-staurosporine', ""Benzamide, N-((9S,10R,11R,13R)-2,3,9,10,11,12-hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methyl-"", 'N-((5S,6R,7R,9R)-6-Methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-17-oxa-4b,9a,15-triaza-5,9-methanodibenzo[b,h]cyclonona[jkl]cyclopenta[e]-as-indacen-7-yl)-N-methylbenzamide', 'Midostaurin [INN]', 'Cgp 41 251', 'Midostaurin [USAN:INN]', 'midostaurina', 'midostaurine', 'midostaurinum', 'PKC412;CGP 41251', 'N-((5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo(b,h)cyclonona(1,2,3,4-jkl)cyclopenta(e)-as-indacen-7-yl)-N-methylbenzamide', 'Rydapt (TN)', 'Midostaurin(PKC412)', 'MIDOSTAURIN [MI]', 'Staurosporine, N-Benzoyl', 'MIDOSTAURIN [JAN]', 'MIDOSTAURIN [USAN]', 'MIDOSTAURIN [WHO-DD]', 'Midostaurin (JAN/USAN/INN)', 'GTPL5702', 'SCHEMBL8295379', 'L01XE39', 'MIDOSTAURIN [ORANGE BOOK]', 'HMS3229K17', 'EX-A1741', 'BDBM50326053', 'MFCD00871372', 'NSC800791', 's8064', 'AKOS024457372', 'CCG-101288', 'CS-3331', 'DB06595', 'NSC-800791', 'NCGC00241102-01', 'NCGC00241102-02', 'NCGC00241102-05', 'NCGC00484987-03', 'AC-31929', 'HY-10230', 'NS00073185', 'PA-9829523', 'C71714', 'D05029', 'J-004379', 'Q6842945', 'BRD-K13646352-001-01-2', ""[9S-(9?,10?,11?,13?)]-N-(2,3,10,11,12,13-Hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-11-yl)-N-methylbenzamide"", ""N-((9S,10R,11R,13R)-2,3,10,11,12,13-Hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methylbenzamide"", 'N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),20(27),21,23,25-nonaen-4-yl]-N-methylbenzamide', 'N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-4-yl]-N-methyl-benzamide', 'N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide', 'Midostaurin', 'Midostaurin', '120685-11-2']"	570.226705	4.028990000000003	both	mcedrug	pluskal_fda_drugs_5005_J13_id
MJIHNNLFOKEZEW-RUZDIDTESA-N	MJIHNNLFOKEZEW	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1	dexlansoprazole	['dexlansoprazole', '(R)-Lansoprazole', '138530-94-6', 'Kapidex', 'R-(+)-LANSOPRAZOLE', 'dexilant', 'Dexilant Solutab', 'r-lansoprazole', 'Lansoprazole r-form', 'TAK 390', 'TAK-390', 'Lansoprazole, (r)-', 'T 168390', 'UNII-UYE4T5I70X', '(+)-lansoprazol', 'UYE4T5I70X', 'NSC-758710', 'T-168390', '(R)-2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '2-((R)-((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', 'NSC 758710', '1H-Benzimidazole, 2-((R)-((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-', 'TAK-390MR', 'DEXLANSOPRAZOLE (MART.)', 'DEXLANSOPRAZOLE [MART.]', '(+)-2-((R)-((3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-2-YL)METHYL)SULFINYL)-1H-BENZIMIDAZOLE', 'Dexlansoprazole [USAN]', 'dexlansoprazol', 'Dexlansoprazole (INN/USAN)', 'Dexlansoprazole [USAN:INN]', 'dexlansoprazolum', 'R Lansoprazole', '2-[(R)-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', 'Dexilant (TN)', '(+)-2-((R)-{(3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl}sulfinyl)-1H-benzimidazole', 'R-Isomer Lansoprazole', 'Lansoprazole, R Isomer', 'Lansoprazole, R-Isomer', 'dexlansoprazole|lansoprazole', 'Dexlansoprazoledelayed release', 'SCHEMBL44975', 'DEXLANSOPRAZOLE [INN]', 'DEXLANSOPRAZOLE [VANDF]', 'GTPL5487', 'CHEMBL1201863', 'DEXLANSOPRAZOLE [WHO-DD]', 'A02BC06', 'LANSOPRAZOLE R-FORM [MI]', '2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', 'CHEBI:135931', 'HMS3652C14', 'AMY25226', 'BDBM50247930', 'DEXLANSOPRAZOLE [ORANGE BOOK]', 'HY-13662B', 'MFCD13196699', 's4099', 'AKOS025290765', 'CCG-213301', 'DB05351', 'PB33188', '2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole', 'NCGC00386267-03', 'AC-26449', 'AS-18086', 'SW219466-1', 'D08903', 'AB01563023_01', 'AB01563023_02', 'Q5268339', '(R)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', '(R)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]benzimidazole', '(R)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole', '(R)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]benzimidazole', '(R)-(+)2-([3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl)-1H-benzimidazole', '2-[(R)-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methane}sulfinyl]-1H-1,3-benzodiazole', 'dexlansoprazole', '(R)-Lansoprazole', '138530-94-6']	369.075882	2.40696	both	mcedrug	pluskal_fda_drugs_5005_J13_id
PBCZLFBEBARBBI-UHFFFAOYSA-N	PBCZLFBEBARBBI	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	sulfabenzamide	['sulfabenzamide', '127-71-9', 'N-Sulfanilylbenzamide', 'Sulfabenzide', 'Sulfabenzoylamide', 'Sulfabenzid', 'N-Benzoylsulfanilamide', 'Benzamide, N-[(4-aminophenyl)sulfonyl]-', 'N-Sulfamylbenzamide', 'N-(4-aminophenyl)sulfonylbenzamide', 'Sulfamylbenzamide', 'Sulfabenzamid', 'Sulfabenzamida', 'Sulfabenzamidum', 'Sultrin', 'N-(4-Aminobenzenesulfonyl)benzamide', 'N-((4-Aminophenyl)sulfonyl)benzamide', 'N-[(4-Aminophenyl)sulfonyl]benzamide', 'N-(p-Aminobenzenesulfonyl)benzamide', 'Benzamide, N-sulfanilyl-', 'N(sup1)-Benzoylsulfanilamide', 'Sulfanilamide, N(sup1)-benzoyl-', 'Benzamide, N-((4-aminophenyl)sulfonyl)-', 'NSC 74587', 'NSC-74587', 'G58F8OPL4I', 'Triple sulfa (sulfabenzamide)', 'MLS000069716', 'DTXSID7045287', 'N-(4-aminophenylsulfonyl)benzamide', 'NSC74587', 'MFCD00044890', 'NCGC00016385-01', 'CAS-127-71-9', 'SMR000058257', 'Sulfabenzamide(SB)', 'DTXCID5025287', 'Sulfabenzamidum [INN-Latin]', 'Sulfabenzamida [INN-Spanish]', 'N(sup 1)-Benzoylsulfanilamide', 'N1-Benzoylsulfanilamide', 'Sulfanilamide, N(sup 1)-benzoyl-', 'SR-01000000178', 'EINECS 204-859-4', 'UNII-G58F8OPL4I', 'BRN 2139003', 'AI3-08024', 'Prestwick_1019', 'Sulfabenzamide [USAN:USP:INN:BAN]', 'Spectrum_000982', 'Opera_ID_1271', 'Prestwick0_000711', 'Prestwick1_000711', 'Prestwick2_000711', 'Prestwick3_000711', 'Spectrum2_001317', 'Spectrum3_000569', 'Spectrum4_000341', 'Spectrum5_001066', 'N(1)-benzoylsulfanilamide', 'Sulfabenzamide (USP/INN)', 'SULFABENZAMIDE [MI]', 'BENZOYL SULFANILAMIDE', 'Sulfanilamide, N1-benzoyl-', 'CHEMBL1243', 'SULFABENZAMIDE [INN]', 'SCHEMBL93841', 'BSPBio_000921', 'BSPBio_001958', 'KBioGR_000741', 'KBioSS_001462', 'SULFABENZAMIDE [USAN]', '4-14-00-02664 (Beilstein Handbook Reference)', 'DivK1c_000537', 'SPECTRUM1500544', 'SULFABENZAMIDE [VANDF]', 'SPBio_001413', 'SPBio_002842', 'SULFABENZAMIDE [MART.]', 'BPBio1_001015', 'SULFABENZAMIDE [USP-RS]', 'SULFABENZAMIDE [WHO-DD]', 'CHEBI:94677', 'GTPL12632', 'HMS501K19', 'KBio1_000537', 'KBio2_001462', 'KBio2_004030', 'KBio2_006598', 'KBio3_001458', 'N-benzoyl4-aminobenzenesulfonamide', 'NINDS_000537', 'HMS1570O03', 'HMS1921A09', 'HMS2092I11', 'HMS2097O03', 'HMS2234F05', 'HMS3372C11', 'HMS3714O03', 'Pharmakon1600-01500544', '4-Amino-N-benzoylbenzenesulfonamide', 'N-benzoyl-4-aminobenzenesulfonamide', 'AMY37036', 'HY-B0960', 'SULFABENZAMIDE [ORANGE BOOK]', 'Tox21_110410', 'CCG-39255', 'NSC757322', 's4576', 'SULFABENZAMIDE (TRIPLE SULFA)', 'SULFABENZAMIDE [USP IMPURITY]', 'TRYSUL COMPONENT SULFABENZAMIDE', '4-Amino-N-benzoylbenzenesulfonamide #', 'AKOS000482643', 'SULTRIN COMPONENT SULFABENZAMIDE', 'Tox21_110410_1', 'VAGILIA COMPONENT SULFABENZAMIDE', 'BS-4997', 'CS-4442', 'DB09355', 'N-[(4-aminophenyl)sulfonyl]-benzamide', 'NSC-757322', 'IDI1_000537', 'N-(4-aminobenzene-1-sulfonyl)benzamide', 'GYNE-SULF COMPONENT SULFABENZAMIDE', 'NCGC00016385-02', 'NCGC00016385-03', 'NCGC00016385-04', 'NCGC00016385-05', 'NCGC00016385-06', 'NCGC00016385-08', 'NCGC00022347-03', 'NCGC00022347-04', 'SULFABENZAMIDE COMPONENT OF TRYSUL', 'AC-24189', 'SULFABENZAMIDE COMPONENT OF SULTRIN', 'SULFABENZAMIDE COMPONENT OF VAGILIA', 'SBI-0051518.P003', 'AB00052093', 'FT-0631744', 'NS00008182', 'S0582', 'SULFABENZAMIDE COMPONENT OF GYNE-SULF', 'C72147', 'D05946', 'AB00052093_15', 'EN300-7411279', '4-amino-N-(1-phenyl-methanoyl)-benzenesulfonamide', 'Sulfabenzamide, VETRANAL(TM), analytical standard', 'J-005533', 'Q7636176', 'SR-01000000178-2', 'SR-01000000178-3', 'TRIPLE SULFA (SULFABENZAMIDE) [ORANGE BOOK]', 'BRD-K59983611-001-05-2', 'BRD-K59983611-001-15-1', 'Sulfabenzamide, United States Pharmacopeia (USP) Reference Standard', 'BS4', 'sulfabenzamide', 'Sulfabenzamide', '127-71-9']	276.056863	0.8441699999999995	both	mcedrug	pluskal_fda_drugs_5005_J13_id
IMBXEJJVJRTNOW-XYMSELFBSA-N	IMBXEJJVJRTNOW	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12	C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12	METHYLPREDNISOLONE HEMISUCCINATE	"['METHYLPREDNISOLONE HEMISUCCINATE', '2921-57-5', 'Methylprednisolone succinate', 'Methylprednisolone hydrogen succinate', 'Methylprednisolone hydrogen hemisuccinate', 'Methylprednisolone Hemisuccinate [USP]', '5GMR90S4KN', '4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid', 'Methylprednisolone succinate (Standard)', 'Methylprednisolone hemisuccinate (USP)', 'NCGC00185763-01', 'EINECS 220-863-9', 'UNII-5GMR90S4KN', '6-Methylprednisolone hemisuccinate', '6alpha-Methylprednisolone 21-hemisuccinate', 'EC 220-863-9', 'SCHEMBL7915', '11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(hydrogen succinate)', 'Methylpredinisolone hemisuccinate', 'CHEMBL1201265', 'HY-B1900R', 'DTXSID80183466', 'CHEBI:135765', 'methylprednisolone-sodium-succinate', 'HY-B1900', 'Methylprednisolone succinate (JP17)', 's6588', '6-methylprednisolone-21-hemisuccinate', 'AKOS015894899', '6a-Methylprednisolone 21-Hemisuccinate', 'CS-8183', 'DB14644', 'NCGC00185763-03', 'AS-76484', 'METHYLPREDNISOLONE SUCCINATE [JAN]', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6alpha,11beta)-', 'CS-0694832', 'NS00122259', 'D05000', 'D97631', 'METHYLPREDNISOLONE HEMISUCCINATE [USP-RS]', 'METHYLPREDNISOLONE HEMISUCCINATE [WHO-DD]', 'A819819', 'EN300-19751456', 'METHYLPREDNISOLONE HYDROGEN SUCCINATE [MART.]', 'METHYLPREDNISOLONE HEMISUCCINATE [USP IMPURITY]', 'Q27262132', 'METHYLPREDNISOLONE HEMISUCCINATE [USP MONOGRAPH]', 'Methylprednisolone hydrogen succinate for performance test', 'Methylprednisolone hydrogen succinate for peak identification', '11beta,17,21-Trihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-carboxypropionate', '11BETA,17,21-TRIHYDROXY-6ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-SUCCINATE', '4-(2-((6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoic acid', '4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid', '4-{2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid', 'METHYLPREDNISOLONE SODIUM SUCCINATE', '2375-03-3', 'Asmacortone', 'Corticel', 'Metypred', 'Metypresol', 'Prednilem', 'Solu-Medrol', 'Firmacort Fiale', 'Nirypan solubile', 'Solu-Medrone', 'Urbason solubile', 'Sol Melcort', 'Lemod Solu', 'Cryosolona', 'Omnacortil', '6alpha-Methylprednisolone 21-hemisuccinate sodium salt', 'Prednol', 'Ubrason solubile', 'Solu Medrol', '6alpha-Methylprednisolone sodium succinate', 'LEC9GKY20K', 'Metypred [inj.]', 'Medrate [inj.]', 'Prednol [inj.]', 'Cryosolona [inj.]', 'Solumedrol', 'M-6-P', 'Sodium methylprednisolone succinate', 'Ubrason solubile [inj.]', 'EINECS 219-156-8', 'UNII-LEC9GKY20K', 'NSC 48989', 'Methylprednisolone succinate sodium salt', '6-alpha-Methylprednisolone sodium succinate', 'Methylprednisolone 21-succinate sodium salt', 'DTXSID2023303', '6alpha-Methylprednisolone 21-sodium succinate', '6alpha-Methylpregnisolone 21-sodium succinate', 'Methylprednisolone sodium hemisuccinate', 'U 9088', 'Metypred (inj.)', 'Medrate (inj.)', 'Prednol (inj.)', 'Cryosolona (inj.)', 'Prednisolone, 6alpha-methyl-, succinate, sodium salt', '11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(sodium succinate)', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-6-alpha-methyl-, 21- (hydrogen succinate), monosodium salt', 'Ubrason solubile (inj.)', '11-beta,17,21-Trihydroxy-6-alpha-methyl-1,4-pregnadiene-3,20-dione 21-(sodium succinate)', 'Methylprednisolone Hydrogen Succinate Sodium Salt', 'Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-6alpha-methyl-, 21-(hydrogen succinate), monosodium salt', 'Succinic acid, 21-monoester with 11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione, monosodium salt', '6|A-Methylprednisolone 21-hemisuccinate (sodium salt)', 'NSC48989', 'NSC-48989', 'Methylprednisolone sodium succinate (USP:JAN)', 'Methylprednisolone sodium succinate [USP:JAN]', 'METHYLPREDNISOLONE SODIUM SUCCINATE (MART.)', 'METHYLPREDNISOLONE SODIUM SUCCINATE [MART.]', 'METHYLPREDNISOLONE SODIUM SUCCINATE (USP IMPURITY)', 'METHYLPREDNISOLONE SODIUM SUCCINATE [USP IMPURITY]', 'METHYLPREDNISOLONE SODIUM SUCCINATE (USP MONOGRAPH)', 'METHYLPREDNISOLONE SODIUM SUCCINATE [USP MONOGRAPH]', 'Solu Moderin', 'A-methapred (TN)', 'Solu-medrol (TN)', '6alpha-Methylprednisolone sodium hemisuccinate', '6alpha-Methylprednisolone 21-sodium hemisuccinate', 'SCHEMBL40947', 'CHEBI:6890', 'DTXCID103303', 'CHEMBL1201081', 'Methylprednisolone sodium succinate;6-Methylprednisolone succinate sodium', 'Methylprodnisolone Sodium Succinate', 'HY-B1060', 'Sodium Succinate, Methylprednisolone', 'Tox21_113527', '6-Methylprednisolone succinate sodium', 'MFCD00152612', 'AKOS015962276', 'CS-4582', '6a-Methylprednisolone 21-succinate sodium', 'AS-74917', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-6-alpha-methyl-, 21-(hydrogen succinate), monosodium salt', 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, monosodium salt, (6alpha,11beta)-', 'CAS-2375-03-3', 'NS00083306', 'Methylprednisolone sodium succinate (JAN/USP)', '6|A-Methylprednisolone 21-hemisuccinate Sodium', 'D00751', 'D95085', 'METHYLPREDNISOLONE SODIUM SUCCINATE [JAN]', 'METHYLPREDNISOLONE SODIUM SUCCINATE [VANDF]', '6-Methylprednisolone 21-hemisuccinate (sodium salt)', 'METHYLPREDNISOLONE SODIUM SUCCINATE [WHO-DD]', 'W-107376', 'Q27282942', 'METHYLPREDNISOLONE 21-SUCCINATE SODIUM SALT [MI]', 'METHYLPREDNISOLONE SODIUM SUCCINATE [ORANGE BOOK]', 'SOLU-MEDROL(R) METHYLPREDNISOLONE SODIUM SUCCINAT', '11beta,17,21-Trihydroxy-6alpha-methyl-1,4-pregnadiene-3,20-dione 21-sodium succinate', '6alpha-Methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione 21-hemisuccinate', ""6AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark?-Methylprednisolone 21-hemisuccinate (sodium salt)"", 'Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, monosodium salt, (6.alpha.,11.beta.)-', 'sodium 4-{[(6alpha,11beta)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoate', 'sodium 4-{2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoate', 'sodium;4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate', 'Methylprednisolone succinate (sodium)', 'METHYLPREDNISOLONE HEMISUCCINATE', 'Methylprednisolone succinate (sodium)', '2375-03-3']"	474.225368	2.2193000000000005	both	mcedrug	pluskal_fda_drugs_5005_J13_id
LZCDAPDGXCYOEH-UHFFFAOYSA-N	LZCDAPDGXCYOEH	COc1c(C23CC4CC(CC(C4)C2)C3)cc(-c2cc3c(cc2)cc(C(=O)O)cc3)cc1	COc1c(C23CC4CC(CC(C4)C2)C3)cc(-c2cc3c(cc2)cc(C(=O)O)cc3)cc1	ADAPALENE	['ADAPALENE', '106685-40-9', 'Differin', 'Adapalenum', 'Adapaleno', '6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid', 'Differine', 'Adapalenum [INN-Latin]', 'Adapaleno [INN-Spanish]', 'CD 271', 'CD-271', 'Adapalen', 'Differin Gel', '6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid', 'Differin Gel 0.1%', '6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid', '6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthoic acid', 'UNII-1L4806J2QF', 'DTXSID5046481', 'CHEBI:31174', '6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid', '1L4806J2QF', 'MFCD03106112', '6-(3-adamantan-1-yl-4-methoxyphenyl)naphthalene-2-carboxylic acid', 'CHEMBL1265', '6-(4-Methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylic acid', 'Adaferin', 'DTXCID3026481', 'EPIDUO COMPONENT ADAPALENE', '6-[3-(adamantan-1-yl)-4-methoxyphenyl]naphthalene-2-carboxylic acid', 'ADAPALENE COMPONENT OF EPIDUO', '2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo(3.3.1.1(sup 3,7))dec-1-ylphenyl)-', 'NCGC00164617-01', 'Adapalenum (INN-Latin)', 'Adapaleno (INN-Spanish)', 'ADAPALENE (MART.)', 'ADAPALENE [MART.]', 'ADAPALENE (USP-RS)', 'ADAPALENE [USP-RS]', 'C28H28O3', 'ADAPALENE (EP MONOGRAPH)', 'ADAPALENE [EP MONOGRAPH]', 'ADAPALENE (USP MONOGRAPH)', 'ADAPALENE [USP MONOGRAPH]', '6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid', 'CD271', 'Differin (TN)', '2-NAPHTHALENECARBOXYLIC ACID, 6-(4-METHOXY-3-TRICYCLO(3.3.1.(SUP 13,7))DEC-1-YLPHENYL)-', 'CAS-106685-40-9', 'Effaclar', 'Adapalene [USAN:INN:BAN]', '6-(4-Methoxy-3-tricyclo(3.3.1.13,7)dec-1-ylphenyl)-2-naphthalenecarboxylic Acid', 'Adapalene- Bio-X', 'Curist Acne Relief', 'Adapalene; 6-(4-Methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)naphthalene-2-carboxylic acid', 'KS-1196', 'Proactiv MD Adapalene', 'ADAPALENE [INN]', 'ADAPALENE [JAN]', 'ADAPALENE [MI]', 'ADAPALENE [USAN]', 'ADAPALENE [VANDF]', 'Adapalene Topical Solution', 'ADAPALENE [WHO-DD]', 'SCHEMBL2747', 'Adapalene (JAN/USP/INN)', 'Adapalene Gel USP, 0.3%', 'MLS000759463', 'MLS006010036', 'BIDD:GT0264', 'IDP-126 Component Adapalene', 'GTPL5429', 'ADAPALENE [ORANGE BOOK]', 'Adapalene, >=98% (HPLC)', 'CHEMBL4303650', 'SCHEMBL26688757', 'D10AD03', 'CABTREO COMPONENT ADAPALENE', 'HMS3264F15', 'HMS3654F11', 'HMS3715H16', 'BCP02081', 'HY-B0091', 'Proactiv MD AdapaleneAcne Treatment', 'Tox21_112236', 'BDBM50048280', 's1276', 'AKOS005145841', 'AKOS015895391', 'Tox21_112236_1', 'AB13763', 'AC-1974', 'BCP9000231', 'CCG-213060', 'CCG-221237', 'CS-1789', 'DB00210', 'NCGC00164617-02', 'NCGC00164617-04', 'NCGC00164617-05', 'BA164138', 'PD119179', 'SMR000466349', 'SMR002529673', 'SY009767', 'A2549', 'FT-0631040', 'NS00010470', 'SW219282-1', 'D01112', 'AB01274764-01', 'AB01274764-02', 'AB01274764_03', 'AB01274764_04', 'A801483', 'EN300-19997240', 'Q352348', 'SR-01000942194', 'SR-01000942194-2', '6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthoicacid', 'BRD-K33127281-001-01-5', 'F2173-0588', '6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoicacid', 'Adapalene 100 microg/mL in Acetonitrile:Dimethylsulfoxide', 'Adapalene, European Pharmacopoeia (EP) Reference Standard', 'Adapalene, United States Pharmacopeia (USP) Reference Standard', '6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthalene-carboxylic acid', '6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthalenecarboxylic acid', 'Adapalene, Pharmaceutical Secondary Standard; Certified Reference Material', '6-(4-Methoxy-3-(tricyclo(3.3.1.13,7)dec-1-yl)phenyl)naphthalene-2-carboxylic acid', '6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid;Adapalene', 'Adapalene for peak identification, European Pharmacopoeia (EP) Reference Standard', 'ADAPALENE', 'Adapalene', '106685-40-9']	412.203845	5.301130000000005	missing	mcedrug	pluskal_fda_drugs_5005_J13_id
TZFNLOMSOLWIDK-UHFFFAOYSA-N	TZFNLOMSOLWIDK	CC(Cc1cc(O)c(O)cc1)(NN)C(=O)O	CC(Cc1cc(O)c(O)cc1)(NN)C(=O)O	302-53-4	['302-53-4', 'dl-Carbidopa', 'D,L-Carbidopa', '3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid', 'Carbidopa, dl-', 'D,L CARBIDOPA', 'Carbidopa, dl- anhydrous', 'Carbidopa anhydrous, DL-', 'Carbidopa DL-form [MI]', '14585-65-0', '555UP07D5N', 'NSC-92521', 'Carbidopa (monohydrate)', 'MK 485', 'alpha-Methylhydrazinodopa', 'DL-Carbidopa [WHO-DD]', 'dl-MK 485', 'Lodosin', 'UNII-555UP07D5N', 'Spectrum_001314', 'Spectrum2_001115', 'Spectrum3_001517', 'Spectrum4_000603', 'Spectrum5_001039', '.alpha.-Methyldopahydrazine', 'Hydrazino-.alpha.-methyldopa', 'BSPBio_003193', 'KBioGR_001126', 'KBioSS_001794', 'MLS006011894', 'DivK1c_000168', 'L-.alpha.-Methyldopahydrazine', 'SPECTRUM1502150', 'SPBio_001250', 'SCHEMBL2688295', 'CHEMBL1179357', 'CHEBI:94430', 'HMS500I10', 'KBio1_000168', 'KBio2_001794', 'KBio2_004362', 'KBio2_006930', 'KBio3_002693', 'DTXSID80860427', 'Benzenepropanoic acid, .alpha.-hydrazino-3,4-dihydroxy-.alpha.-methyl-, (S)-', 'NINDS_000168', 'TZFNLOMSOLWIDK-UHFFFAOYSA-N', 'HMS2092D16', 'Pharmakon1600-01502150', 'adjunct to levodopa in parkinsonism', 'dl-alpha-Hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid', 'NSC92521', 'Benzenepropanoic acid, alpha-hydrazino-3,4-dihydroxy-alpha-methyl-', 'CCG-40066', 'MFCD02114422', 'MK 846', 'NSC 92521', 'NSC758190', 'AKOS005721170', 'GS-3140', 'IDI1_000168', 'NCGC00015185-02', 'NCGC00015185-03', 'NCGC00015185-04', 'NCGC00095918-01', 'NCGC00095918-02', 'SMR003309278', 'SBI-0051733.P002', '(-)-l-.alpha.-Hydrazino-3,4-dihydroxy-.alpha.-methylhydrocinnamic acid monohydrate', 'NS00125562', 'S-(-)-Carbidopa, >=98% (TLC), powder', 'SR-05000001752', 'J-017301', 'SR-05000001752-1', 'BRD-A69512159-001-01-6', 'BRD-A69512159-001-03-2', 'Q27166292', 'Benzenepropanoic acid,4-dihydroxy-.alpha.-methyl-, (.+-.)-', '3-(3,4-Dihydroxyphenyl)-2-hydrazino-2-methylpropanoic acid-, (S)-', 'alpha-Hydrazino-3,4-Dihydroxy-alpha-Methyl-Benzenepropanoic Acid', '(-)-L-.alpha.-Hydrazino-3,4-dihydroxy-.alpha.-methylhydrocinnamic acid', 'DL-.ALPHA.-HYDRAZINO-3,4-DIHYDROXY-.ALPHA.-METHYLHYDROCINNAMIC ACID', 'Hydrocinnamic acid, .alpha.-hydrazino-3,4-dihydroxy-.alpha.-methyl-, L-', 'l-alpha-hydrazino-alpha-methyl-beta-(3,4-dihydroxyphenyl)propionic acid', '(2RS)-3-(3,4-Dihydroxyphenyl)-2-hydrazino-2-methylpropanoic Acid (rac-Carbidopa)', '3-(3,4-Dihydroxyphenyl)-2-hydraZinyl-2-methylpropanoic acid (DL-N(NH2)aMeTyr(3-OH)-OH)', 'BENZENEPROPANOIC ACID, .ALPHA.-HYDRAZINO-3,4-DIHYDROXY-.ALPHA.-METHYL-', 'L-.alpha.-Methyl-.alpha.-hydrazino-.beta.-(3,4-dihydroxyphenylpropionic acid', 'L-.alpha.-Methyl-.beta.-(3,4-dihydroxyphenyl)-.alpha.-hydrazinopropionic acid', 'Carbidopa', '28860-95-9', '302-53-4', 'Carbidopa', '28860-95-9']	226.095357	-1.0326299999999995	missing	mcedrug	pluskal_fda_drugs_5005_J13_id
UUQMNUMQCIQDMZ-UHFFFAOYSA-N	UUQMNUMQCIQDMZ	CNCCc1ccccn1	CNCCc1ccccn1	betahistine	['betahistine', '5638-76-6', '2-(2-METHYLAMINOETHYL)PYRIDINE', 'Vasomotal', 'N-methyl-2-(pyridin-2-yl)ethanamine', 'Serc base', '2-Pyridineethanamine, N-methyl-', 'N-Methyl-2-pyridineethanamine', 'PT 9 base', '2-[2-(Methylamino)ethyl]pyridine', 'Sinmenier (free base)', 'N-methyl-2-pyridin-2-ylethanamine', 'Betahistina', 'Betahistinum', 'Serc', 'N-Methyl-2-pyridineethylamine', 'methyl[2-(pyridin-2-yl)ethyl]amine', '2-(2-(Methylamino)ethyl)pyridine', '[2-(2-Pyridyl)ethyl]methylamine', 'Pyridine, 2-(2-methylaminoethyl)-', 'NSC 42617', 'Betahistine hydrochloride', 'Betahistine free base', '5638-76-6 (free base)', '(2-(2-Pyridyl)ethyl)methylamine', '2-(beta-Methylaminoethyl)pyridine', 'Pyridine, 2-[2-(methylamino)ethyl]-', 'N-Methyl-N-(2-pyridin-2-ylethyl)amine', 'CHEMBL24441', 'CHEBI:35677', 'beta-Histine', 'X32KK4201D', 'Betahistine (INN)', 'N-Methyl-2-(2-pyridinyl)ethanamine', 'NSC-42617', 'N-Methyl-2-(pyridin-2-yl)ethan-1-amine', 'BETAHISTINE [INN]', 'PYRIDINE, 2-(2-(METHYLAMINO)ETHYL)-', 'Betaistina [DCIT]', 'Betaistina', 'Betahistine [INN:BAN]', 'Betahistinum [INN-Latin]', 'Betahistina [INN-Spanish]', 'EINECS 227-086-4', 'N-Methyl-N-beta-(2-pyridyl)ethylamine', 'BRN 0112294', 'N-Methyl-N-[2-(2-pyridyl)ethyl]amine', 'Vestibo', 'UNII-X32KK4201D', 'Ethyl nipicotate', '.beta.-Histine', 'Vestibo (TN)', 'HISTALEAN', 'Methyl-(2-pyridin-2-yl-ethyl)-amine', 'Spectrum_000274', 'BETAHISTINE [MI]', 'Betahistine dihdrochloride', 'Prestwick0_000543', 'Prestwick1_000543', 'Prestwick2_000543', 'Prestwick3_000543', 'Spectrum2_001191', 'Spectrum3_001735', 'Spectrum4_000254', 'Spectrum5_001393', 'BETAHISTINE [VANDF]', 'EC 227-086-4', '2-(methylaminoethyl)pyridine', 'BETAHISTINE [MART.]', '(2-Methylaminoethyl)pyridine', 'BETAHISTINE [WHO-DD]', 'BSPBio_000585', 'BSPBio_003410', 'KBioGR_000688', 'KBioSS_000754', 'methyl(2-pyridinyl)ethylamine', 'MLS000028903', 'DivK1c_000602', 'SCHEMBL125582', 'SPBio_001261', 'SPBio_002506', 'BPBio1_000645', 'cid_203875', 'OBE101', 'DTXSID3022665', '2-(2(methylamino)ethyl)pyridine', '2-(2-methylaminoethyl) pyridine', 'BDBM96589', 'GTPL11937', 'KBio1_000602', 'KBio2_000754', 'KBio2_003322', 'KBio2_005890', 'KBio3_002630', 'EX-A921', 'NINDS_000602', '2-(2-methylamino-ethyl)-pyridine', 'HMS3886O12', 'BCP16849', 'HY-B0524', 'Methyl-(2-pyridin-2-ylethyl)amine', 'N-methyl-2-pyridin-2-ylethaneamine', 'NSC42617', 'AKOS BBS-00002883', '2-(.beta.-Methylaminoethyl)pyridine', '2-[2-(N-methylamino)ethyl]pyridine', 'AR1013', 'methyl-(2-pyridin-2-yl-ethyl)amine', 'MFCD00006362', 's5619', 'AKOS000255727', 'N-methyl-2-(pyridine-2-yl)ethanamine', '2-(2-Methylaminoethyl)pyridine, 97%', 'CCG-266132', 'DB06698', 'N-Methyl-2-(2-pyridinyl)ethanamine #', 'PS-4217', 'SB17406', 'SB37365', 'IDI1_000602', 'NCGC00093362-02', 'NCGC00093362-03', 'N-Methyl-N-.beta.-(2-pyridyl)ethylamine', 'SMR000059096', 'SBI-0051588.P003', 'AB00053577', 'CS-0009496', 'NS00006018', 'EN300-17834', 'D07522', 'methyl-[2-(2-pyridyl)ethyl]amine;hydrochloride', 'AB00053577_12', 'AB00053577_13', 'N-methyl-2-(2-pyridinyl)ethanamine;hydrochloride', 'N-methyl-2-pyridin-2-yl-ethanamine;hydrochloride', 'Q368995', 'Q-200707', 'BRD-K91315211-300-02-4', 'BRD-K91315211-334-02-3', 'F2158-0901', 'Betahistine (mesylate)', '54856-23-4', 'betahistine', 'Betahistine (mesylate)', '54856-23-4']	136.100048	0.7887899999999999	positive	mcedrug	pluskal_fda_drugs_5005_J13_id
XMGQYMWWDOXHJM-SNVBAGLBSA-N	XMGQYMWWDOXHJM	C=C(C)C1CC=C(C)CC1	C=C(C)[C@@H]1CC=C(C)CC1	(-)-Limonene	['(-)-Limonene', '5989-54-8', 'l-Limonene', '(S)-(-)-Limonene', '(S)-Limonene', '(S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene', '(4S)-limonene', 'beta-Limonene', '(-)-(4S)-Limonene', 'Limonene, L-', 'S-(-)-Limonene', 'Limonene, (-)-', 'P-Mentha-1,8-diene, (S)-(-)-', '(-)-(S)-Limonene', '(S)-(?)-Limonene', 'UNII-47MAJ1Y2NE', '47MAJ1Y2NE', '(S)-p-Mentha-1,8-diene', '(-)-p-Mentha-1,8-diene', '(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene', 'Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (4S)-', 'EINECS 227-815-6', 'Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-', 'AI3-25390', 'DTXSID6047078', 'CHEBI:15383', 'EC 227-815-6', '1-Methyl-4-(1-methylethenyl)cyclohexene, (S)-', 'MFCD00001558', 'L-Limonen', '(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene', '(-)-Carvene', 'I-LIMONENE', '4alphaH-p-mentha-1,8-diene', '(-)-LIMONENE [FCC]', 'CHEMBL236688', 'DTXCID4027078', '(S)-(-)-Limonene, 96%', '(S)-(-)-p-mentha-1,8-diene', 'HY-Z0478', 'Tox21_302295', 's6055', 'AKOS016844135', 'LMPR0102090002', '(4S)-4-isopropenyl-1-methylcyclohexene', '(S)-(-)-Limonene, analytical standard', '(S)-(-)-Limonene, >=95%, FG', '(S)-4-Isopropenyl-1-methyl cyclohexene', '4-Isopropenyl-1-methyl-1-cyclohexene #', 'NCGC00256073-01', 'AS-75559', 'CAS-5989-54-8', '1ST162195', '(4S)-1-methyl-4-isopropenylcyclohex-1-ene', 'CS-0014283', 'L0132', 'NS00075670', '(S)-1-methyl-4-(1-methylethenyl)cyclohexene', 'C00521', 'EN300-196159', 'F20308', '(4S)-1-Methyl-4-(prop-1-en-2-yl)cyclohexene', '(S)-(-)-1-methyl-4-(1-methylethenyl)cyclohexene', 'W-110076', 'Q27089405', 'Z1255430958', 'S(-)-Limonene; (4S)-4-Isopropenyl-1-methyl-cyclohexene', '(S)-(-)-Limonene, purum, >=95.0% (sum of enantiomers, GC)', '9IU', '(-)-Limonene', '(-)-Limonene', '5989-54-8']	136.125201	3.308900000000002	missing	mcedrug	pluskal_fda_drugs_5005_J14_id
OBZHEBDUNPOCJG-WBXJDKIVSA-N	OBZHEBDUNPOCJG	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	carbenoxolone	['carbenoxolone', '5697-56-3', 'MM6384NG73', 'Carbenoxolone (INN)', 'CARBENOXOLONE [INN]', 'Carbenoxolona', 'Carbenoxolonum', 'Carbenoxolone [INN:BAN]', 'Carbenoxolonum [INN-Latin]', 'Carbenoxolona [INN-Spanish]', 'UNII-MM6384NG73', 'Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-, (3.beta.,20.beta.)-', 'EINECS 227-174-2', 'Prestwick0_000837', 'Prestwick1_000837', 'Prestwick2_000837', 'Prestwick3_000837', 'CARBENOXOLONE [MI]', 'SCHEMBL76013', 'BSPBio_000793', 'SPBio_002714', 'CARBENOXOLONE [WHO-DD]', 'BPBio1_000873', 'CHEMBL499915', 'GTPL4151', 'DTXSID4022733', '3beta-Hydroxy-11-oxoolean-12-en-30-saeure hydogensuccinat', '3beta-(3-Carboxypropionyloxy)-11-oxo-olean-12-en-30-saeure', 'Biogastrone; Bioral; Carbenoxolona', '3-beta-(3-Carboxypropionyloxy)-11-oxo-olean-12-en-30-oic acid', 'BCP29160', 'HY-B1588', 'BDBM50247012', 'AKOS015951361', 'AKOS016036240', 'DB02329', '(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(4-hydroxy-4-oxobutanoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid', 'CS-0013487', '3beta-O-Succinyl-18-beta-glycyrrhetinic acid', 'D07615', 'Q752861', 'BRD-K12765235-304-03-8', '3.beta.-Hydroxy-11-oxoolean-12-en-30-oic acid 3-hemisuccinate', '(3beta)-3-[(3-carboxypropanoyl)oxy]-11-oxoolean-12-en-30-oic acid', '3.BETA.-HYDROXY-11-OXOOLEAN-12-EN-30-OIC ACID HYDROGEN SUCCINATE', 'Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-,(3b,20b)-', 'Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-, hydrogen succinate', '(3beta,5beta,10alpha,14beta)-3-[(3-carboxypropanoyl)oxy]-11-oxoolean-12-en-29-oic acid', 'Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-, (3beta,20beta)-', 'OLEAN-12-EN-29-OIC ACID, 3-(3-CARBOXY-1-OXOPROPOXY)-11-OXO, (3.BETA.,20.BETA.)-', 'Carbenoxolone (disodium)', '7421-40-1', 'carbenoxolone', 'Carbenoxolone (disodium)', '7421-40-1']	570.355654	6.828300000000008	both	mcedrug	pluskal_fda_drugs_5005_J14_id
SIYLLGKDQZGJHK-UHFFFAOYSA-N	SIYLLGKDQZGJHK	CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1	CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1	benzethonium	['benzethonium', 'benzethonium hydroxide', 'Benzethonium ion', 'Benzethonium cation', '498-77-1', '10172-60-8', 'Benzothonium', 'UNII-1VU15B70BP', 'Solamine', '1VU15B70BP', 'Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium', 'Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)', 'benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium', 'CHEMBL221753', 'benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium', 'BENZENEMETHANAMINIUM, N,N-DIMETHYL-N-(2-(2-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL)-', 'NCGC00016373-03', 'CAS-121-54-0', 'BztCl', 'Spectrum_000072', 'benzethonium hydrochloride', 'Prestwick0_000708', 'Prestwick1_000708', 'Prestwick2_000708', 'Prestwick3_000708', 'Spectrum2_000134', 'Spectrum3_000313', 'Spectrum4_000248', 'Spectrum5_000858', 'cid_8478', 'BENZOTHONIUM [VANDF]', 'BSPBio_000895', 'BSPBio_001906', 'KBioGR_000656', 'KBioSS_000472', 'BENZETHONIUM [WHO-DD]', 'DivK1c_000775', 'SCHEMBL122985', 'SPBio_000208', 'SPBio_002816', 'BPBio1_000985', 'CHEMBL1182210', 'DTXSID5046984', 'CHEBI:94725', 'KBio1_000775', 'KBio2_000472', 'KBio2_003040', 'KBio2_005608', 'KBio3_001406', 'NINDS_000775', 'SIYLLGKDQZGJHK-UHFFFAOYSA-N', 'BDBM50203812', 'AKOS022098568', 'DB11125', 'IDI1_000775', 'QTL1_000012', 'NCGC00016373-01', 'NCGC00016373-02', 'NCGC00016373-04', 'NCGC00016373-05', 'NCGC00016373-07', 'NCGC00016373-09', 'NCI60_001693', 'SBI-0051292.P003', 'AB00053793', 'NS00010384', 'A19421', 'AB00053793_12', 'AB00053793_13', 'BRD-K72723676-003-10-3', 'Q27166518', '2-(2-(4-diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammoniumchloride', 'dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]ammonium', 'N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium', 'benzethonium chloride', '121-54-0', 'Phemeride', 'Hyamine', 'Phemerol Chloride', 'Benzethoniumchloride', 'Quatrachlor', 'Disilyn', 'Kylacol', 'Phemithyn', 'Diapp', 'Hyamine 1622', 'Benzetonium chloride', 'Antiseptol', 'Banagerm', 'Inactisol', 'Phemerol', 'Sanizol', 'Anti-germ 77', 'Benzethonii chloridum', 'Neostelin green', 'Cloruro de benzetonio', 'Benzetonio cloruro', 'Chlorure de benzethonium', 'Benzethoni chloridum', 'Microklenz', 'Benzethonium chloride 1622', 'Formula 144', 'Caswell No. 614B', 'Salanine', 'Phemersol chloride', 'NSC-20200', 'p-tert-Octylphenoxyethoxyethyldimethylbenzylammonium chloride', 'CCRIS 4748', 'HSDB 567', 'DTXSID6023810', 'UNII-PH41D05744', 'CHEBI:31264', 'NCI-C61494', 'Diisobutylphenoxyethoxyethyldimethyl benzyl ammonium chloride', 'EINECS 204-479-9', 'Diisobutylphenoxyethoxyethyl dimethyl benzyl ammonium chloride', 'MFCD00011742', 'NSC 20200', 'EPA Pesticide Chemical Code 069154', 'PH41D05744', 'N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium chloride', 'DTXCID203810', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride', 'p-Diisobutyl phenoxyethoxyethyl dimethyl benzylammonium chloride', 'EC 204-479-9', 'Benzethonii chloridum [INN-Latin]', '(2-(2-(4-Diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammonium chloride', 'NSC20200', 'Phemerol chloride monohydrate', 'Benzyldimethyl-p-(1,1,3,3-tetramethylbutyl)phenoxyethoxy-ethylammonium chloride', 'Cloruro de benzetonio [INN-Spanish]', 'benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride', 'Chlorure de benzethonium [INN-French]', '1313-08-2', 'N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-benzenemethanaminium chloride', 'QAC', 'Diisobutyl phenoxy ethoxy ethyl dimethyl benzyl ammonium chloride', 'Benzethonium chloride [USP:INN:BAN:JAN]', '121-54-0 (Cl-)', 'Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride', 'Benzyldimethyl(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium chloride', 'Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium chloride', 'N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethan-1-aminium chloride', '(diisobutylphenoxyethoxyethyl)dimethylbenzylammonium chloride', 'Benzethonii chloridum (INN-Latin)', 'BENZETHONIUM CHLORIDE (II)', 'BENZETHONIUM CHLORIDE [II]', 'Cloruro de benzetonio (INN-Spanish)', 'BENZETHONIUM CHLORIDE (MART.)', 'BENZETHONIUM CHLORIDE [MART.]', 'BENZETHONIUM CHLORIDE (USP-RS)', 'BENZETHONIUM CHLORIDE [USP-RS]', 'Chlorure de benzethonium (INN-French)', 'RS89WU8V92', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride (1:1)', 'Bencetonium Chloride', 'BENZETHONIUM CHLORIDE (EP IMPURITY)', 'Benzethonium chloride (USP:INN:BAN:JAN)', 'BENZETHONIUM CHLORIDE [EP IMPURITY]', 'BENZETHONIUM CHLORIDE (EP MONOGRAPH)', 'BENZETHONIUM CHLORIDE (USP IMPURITY)', 'BENZETHONIUM CHLORIDE [EP MONOGRAPH]', 'BENZETHONIUM CHLORIDE [USP IMPURITY]', 'Chloride, Bencetonium', 'Chloride, Benzethonium', 'SR-05000001572', 'Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride, monohydrate', 'BZT (VAN)', 'Benzetonio cloruro [DCIT]', 'Antisepation', 'Unicowipes', 'Dermatize', 'Neutrogel', 'Perifoam', 'Septicare', 'QuickMend', 'Wound Cleanser', 'Bedside-Care', 'Simply Saline', 'Anti-Fungus', 'First Mark', 'Soapy Hands', 'finipil pro/elec', '[2-[2-(4-Diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium chloride', '{2-[2-(4-diisobutylphenoxy)ethoxy]ethyl}dimethylbenzylammonium chloride', 'Handi-San', 'Veti-Foam', 'Quik San', 'Touch Free Hand', 'Wet Ones', 'Antiseptol (quarternary compound)', 'Made for Men', 'New Skin Bandage', 'Puri-San Plus', 'benzyldimethyl(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium chloride', 'benzyldimethyl(2-{2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium chloride', 'Microklenz (TN)', 'finipil Lait 50', 'QS Plus', 'Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride (1:1)', 'N,N-dimethyl-N-(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)-benzenemethanaminium chloride', 'N-benzyl-N,N-dimethyl-2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanaminium chloride', 'Prestwick_995', 'XtraCare Wet Wipes', 'ZylastXP Antiseptic', 'finipil 4 men only', 'Hyamine (TN)', 'Benzathonium chloride', 'benzethionium chloride', 'CLEAR S Suds', 'cloruro de bencetonio', 'Sterilized Wet Wipes', 'Zylast XP Antiseptic', 'Antiseptic Wound Care', 'benzAthonium (cation)', 'Dermal Wound Cleanser', 'LYSOL Healthy Touch', 'Securo Hand Sanitizer', 'Kontakt Hand Sanitizer', 'LeGear Lanolized Udder', 'Neostelin green (TN)', 'CA-REZZ NORISC', 'Charm-Tex Antibacterial', 'Dial Foaming Hand Wash', 'MicroKlenz Antimicrobial', 'HAND-E-FOAM', 'Simply SalineWound Care', 'TotalDry Sensitive Wash', 'Secura Personal Cleanser', 'AMERFRESH Antibacterial', 'MonkHand Sanitizing Wipes', 'BENZETHONIICHLORIDUM', 'Mada MedicalFoam Sanitizer', 'Antimicrobial cleansing gel', 'Bedside-Care Perineal Wash', 'CVS Antiseptic Wound Wash', 'Benzethonium chloride liquid', 'TotalDry Medicated Soothing', '(Qiqing) Skin Disinfectant', 'ZylastXP Antiseptic Foaming', 'Ben E. KeithFoam Sanitizer', 'Secura Moisturizing Cleanser', 'Benzethonium chloride, 97%', 'benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride', 'UNII-RS89WU8V92', 'Certus Secure Hand Sanitizer', 'Dial Antibacterial Hand Wash', 'SCHEMBL21713', 'HAND THERAPE SANITIZER', 'OvationInstant Hand Sanitizer', 'Zylast XP Antiseptic Foaming', 'Anchor Foaming Hand Sanitizer', 'MLS002153968', 'Benzethonium Chloride 0.13%', 'DermaCen Antimicrobial-B Hand', 'SPECTRUM1500138', 'AVANCE INCONTINENCE CARE', 'First MarkFoaming Hand Cleaner', 'QS Plus Hand Sanitizing Wipes', 'MED 81', 'Walgreens Antiseptic Wound Wash', '3 in 1 First Aid Wound Care', 'Saline Wound WashSignature Care', 'Benzethonium chloride concentrate', 'Secura Total Body Foam Cleanser', 'Sterile Antibacterial Wound Wash', 'Amerfresh Antibacterial Deodorant', 'Amerfresh Antibacterial Unwrapped', 'HMS502G17', 'D08AJ08', 'R02AA09', 'Sani-Foam Instant Hand Sanitizer', 'Avance Cure Foaming Body Cleanser', 'Dial Gold Antibacterial Hand Soap', 'BENZETHONIUM CHLORIDE [MI]', 'HMS1570M17', 'HMS1920G07', 'HMS2091M09', 'HMS2097M17', 'HMS2230M22', 'HMS3373H09', 'HMS3652D03', 'HMS3714M17', 'HMS3885P07', 'Pharmakon1600-01500138', 'ZIVA PERFUMED WIPES BAKHOOR', 'ANTIBACTERIAL WIPES Fresh Aloe', 'ANTIBACTERIAL WIPES Lemon Drop', 'BENZETHONIUM CHLORIDE [INN]', 'BENZETHONIUM CHLORIDE [JAN]', 'Happy Hands Foaming Hand Sanitizer', 'Novana Wash Perineal Skin Cleanser', 'Wet Wipes Antibacterial Hand Wipes', 'ANTIBACTERIAL WIPES Candy Apple', 'ANTIMICROBIAL FACE BODY WASH', 'BobBarker antibacterial wrapped body', 'HY-B0942', 'p-Diisobutyl(phenoxyethoxy)ethyl]dimethylbenzylammonium chloride', 'ZIVA PERFUMED WIPES GARDENIA', 'BENZETHONIUM CHLORIDE [HSDB]', 'BENZETHONIUM CHLORIDE [INCI]', 'Tox21_110403', 'Tox21_202488', 'BENZETHONIUM CHLORIDE [VANDF]', 'CCG-39713', 'NSC755908', 'p-Diisobutylphenoxyethoxyethyldimethylbenzylammonium chloride monohydrate', 's4162', 'ANTIBACTERIAL WIPES Blue Raspberry', 'ANTIMICROBIAL FOAMING SANITIZER', 'Bob Barker Antibacterial Wrapped Body', 'Fastrin Infection Control Skin Repair', '2-(2-(p-(Diisobutyl)phenoxy)ethoxy)ethyl dimethyl benzyl ammonium chloride', 'AKOS005287417', 'BENZETHONIUM CHLORIDE [WHO-DD]', 'OTC ANTIMICROBIAL DRUG PRODUCTS', 'Tox21_110403_1', 'CA-REZZ-NORISC-INCONTINENT WASH', 'EnrichedFoamAlcohol-Free Hand Sanitizer', 'ModesaMoisturizing Hand ANTIBACTERIAL', 'NSC-755908', 'ANTIMICROBIAL FOAMINGFALLING RAIN', 'Antiseptic Wound CareMediCleanse Healing', 'ANTISEPTOL (QUATERNARY COMPOUND)', 'Avance Cure Antibacterial Perineal Wash', 'Benzethonium chloride (JP17/USP/INN)', 'Bob Barker Antibacterial Unwrapped Body', 'Charm Tex Lightly Scented Antibacterial', 'TN Dickinsons Witch Hazel Antibacterial', 'ANTIBACTERIAL MINI WIPES Candy Apple', 'ANTIBACTERIAL MINI WIPES Fresh Aloe', 'ANTIBACTERIAL MINI WIPES Lemon Drop', 'Bob Barker Antibacterial un-wrapped body', 'NCGC00016373-08', 'NCGC00091528-01', 'NCGC00091528-02', 'NCGC00094597-01', 'NCGC00094597-02', 'NCGC00094597-03', 'NCGC00094597-04', 'NCGC00260037-01', 'Soft Care Foaming Instant Hand Sanitizer', 'AS-14646', 'Candy Apple Anti Bacterial Hand Sanitizer', 'Dial Spring Water Antibacterial Hand Soap', 'Refreshed Traveler Foaming Hand Sanitizer', 'SMR001233307', 'Cotton Candy Anti Bacterial Hand Sanitizer', 'Sani Select Foaming Instant Hand Sanitizer', 'ANTIBACTERIAL MINI WIPES Blue Raspberry', 'LYSOL Healthy TouchSoothing Cucumber Splash', 'Mango Madness Anti Bacterial Hand Sanitizer', 'B0044', 'CA-REZZ NORISCANTIBACTERIAL SKIN CARE', 'NS00079208', 'SW197077-3', 'EN300-31443', 'Vanilla Cupcake Anti Bacterial Hand Sanitizer', 'Benzethonium chloride, tested according to USP', 'Caribbean Escape Anti Bacterial Hand Sanitizer', 'D01140', 'N11901', 'LYSOL Healthy TouchRefreshing Grapefruit Essence', 'Ocean Mist Scented Hand Sanitizer Anti-Bacterial', 'Benzethonium chloride, BioUltra, >=99.0% (AT)', 'CA-REZZ-LONG TERM CARE-INCONTINENT CLEANSER', 'Dial Aloe Antibacterial Hand Soap with Moisturizer', 'LYSOL Healthy TouchCleansing Green Tea and Ginger', 'Q425119', 'J-200196', 'SR-05000001572-1', 'SR-05000001572-3', 'Charm Tex 3 IN 1 Antibacterial Shave Gel Body Wash', 'Magnolia Blossom Scented Hand Sanitizer Anti-Bacterial', 'Peach Sensation Scented Hand Sanitizer Anti-Bacterial', 'Pink Grapefruit Scented Hand Sanitizer Anti-Bacterial', 'CAREONE ANTIMICROBIAL FOAMING HAND SP FALLING RAIN', 'Dial Complete Fresh Pear Foaming Antibacterial Hand Wash', 'F2173-1223', 'Fresh Picked Strawberries Anti Bacterial Hand Sanitizer', 'Z324590202', 'Benzethonium chloride, >=97% (titration), >=98% (HPLC)', 'Dial Complete Clean Citrus Foaming Antibacterial Hand Wash', 'Dial Complete Coconut Water Foaming Antibacterial Hand Wash', 'Dial Complete Power Berries Foaming Antibacterial Hand Wash', 'Dial Complete Spring Water Foaming Antibacterial Hand Wash', 'Loesch Original Kleer-PlexAntimicrobial Face and Body Wash', '[Diisobutyl(phenoxyethoxy)ethyl]dimethylbenzylammonium chloride', 'Dial Complete Omega Moisture Foaming Antibacterial Hand Wash', 'Dial Complete Original Scent Foaming Antibacterial Hand Wash', 'Dial Complete Silk and Magnolia Foaming Antibacterial Hand Wash', 'LYSOL Healthy TouchAloe Vera And Vitamin E with Moisturizers', 'p-Diisobutylphenoxyethoxyethyl dimethyl benzyl ammonium chloride', 'Simply Saline Plus Wound WashAntibacterial First Aid Antiseptic', '[[(Diisobutyl)phenoxyethoxyethyl]dimethylbenzyl]ammonium chloride', '[[(Diisobutylphenoxy)ethoxy]ethyl] dimethyl benzyl ammonium chloride', 'Ammonium,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride', 'Ammonium,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-,chloride', 'Dial Complete Soothing White Tea Foaming Antibacterial Hand Wash', 'Benzethonium chloride, European Pharmacopoeia (EP) Reference Standard', 'Benzethonium chloride, United States Pharmacopeia (USP) Reference Standard', 'Dial Lavender and Twilight Jasmine Antibacterial Hand Soap with Moisturizer', 'Dial Pomegranite and Tangerine Antibacterial Hand Soap with Moisturizer', 'Dial White Tea and Vitamin E Antibacterial Hand soap with Moisturizer', 'Benzethonium Chloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Benzyldimethyl(2-(2-(p-1,1,3,3-tetramethylbutylphenoxy)ethoxy)ethyl)ammonium chloride', 'Benzyldimethyl-[[[p-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride', 'BENZYLDIMETHYL-P-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXYETHOXYETHYL AMMONIUM CHLORIDE', 'Benzyldimethyl[2-[2-[4-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride', 'Benzyldimethyl[2-[2-[p-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride', 'WLN: 1X1 & 1 & 1X1 & 1 & R DO2O2K1 & 1 & 1R & Q & G', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)- ethyl)-, chloride', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)-ethyl)-, chloride', 'Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride, monohydrate', 'Benzenemethanaminium,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride', 'Clean Revolution Anti-Bacterial Foaming Hand Refill Supply Container-Anti-Bacterial-ELIMINATES 99.9% Germs-Ready To Use-Fresh Orange', 'Clean Revolution Anti-Bacterial Hand Refill Supply Container-Anti-Bacterial-ELIMINATES 99.9% Germs-Ready To Use-Fresh Orange', 'N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)- ethyl)benzenemethanaminium chloride', 'N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)-ethyl)benzenemethanaminium chloride', 'N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl) benzenemethanaminium chloride', 'N-Benzyl-N,N-dimethyl-2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethylaminium  chloride', 'N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminiumchloride', 'N-BENZYL-N,N-DIMETHYL-N-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXYETHOXYETHYL)AMMONIUM CHLORIDE', 'benzethonium', 'Benzethonium chloride', '121-54-0']	412.321006	5.500570000000006	positive	mcedrug	pluskal_fda_drugs_5005_J14_id
PCHKPVIQAHNQLW-CQSZACIVSA-N	PCHKPVIQAHNQLW	NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12	Niraparib	['Niraparib', '1038915-60-4', 'MK-4827', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide', 'MK4827', 'UNII-HMC2H89N35', 'MK 4827 (Base)', 'Niraparib [USAN]', 'HMC2H89N35', '2-{4-[(3s)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide', 'MK 4827', 'MK-4827 (Niraparib)', 'ZL-2306', 'JNJ-64091742', '2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide', 'CHEMBL1094636', 'CHEBI:176844', 'DTXSID50146129', 'Niraparib (USAN)', '2H-INDAZOLE-7-CARBOXAMIDE, 2-(4-(3S)-3-PIPERIDINYLPHENYL)-', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide;MK-4827', 'compound 56 (PMID 19873981)', 'compound 56 [PMID 19873981]', 'Niraparib [USAN:INN]', 'niraparibum', '2-(4-((3S)-piperidin-3-yl)phenyl)indazole-7-carboxamide', '2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide', '2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide', '2-(4-((3S)-PIPERIDIN-3-YL)PHENYL)-2H-INDAZOLE-7-CARBOXAMIDE', 'C19H20N4O', '3JD', 'Zejula (TN)', 'NIRAPARIB [INN]', 'NIRAPARIB [MI]', 'MK-4827(Niraparib)', 'NIRAPARIB [WHO-DD]', 'GTPL8275', 'SCHEMBL1421875', 'DTXCID8068620', 'AMY4192', 'EX-A290', 'L01XX54', 'MK-4827 (PARP-1)', 'BDBM50316226', 'MFCD17779309', 'NSC754355', 'NSC800020', 's2741', 'AKOS016004869', 'BCP9000940', 'CCG-267709', 'CS-0780', 'DB11793', 'MK-4827/MK4827', 'NSC-754355', 'NSC-800020', 'NCGC00346435-01', 'NCGC00346435-04', 'AC-28447', 'AS-35248', 'HY-10619', 'Akeega (niraparib and abiraterone acetate)', 'BCP0726000077', 'NS00072574', 'D10140', 'EN300-7364833', 'A857972', 'Q25326660', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]-; 2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide; Niraparib; Zejula; MK-4827', 'Niraparib (hydrochloride)', '1038915-64-8', 'Niraparib', 'Niraparib (hydrochloride)', '1038915-64-8']	320.163711	1.8635500000000005	positive	mcedrug	pluskal_fda_drugs_5005_J14_id
FJLBFSROUSIWMA-UHFFFAOYSA-N	FJLBFSROUSIWMA	CC(C)(C(=O)c1cnccc1)c1cnccc1	CC(C)(C(=O)c1cnccc1)c1cnccc1	metyrapone	['metyrapone', '54-36-4', '2-Methyl-1,2-di-3-pyridyl-1-propanone', 'Metopirone', 'Methopyrapone', 'Metopiron', 'Methapyrapone', 'Methopirapone', 'Methopyrinine', 'Methopyrone', 'Metopyrone', 'Metyrapon', 'Methbipyranone', 'Mepyrapone', 'Metroprione', 'Metapirone', 'Metirapona', 'Metyraponum', 'Metapyron', '2-methyl-1,2-dipyridin-3-ylpropan-1-one', '1-Propanone, 2-methyl-1,2-di-3-pyridinyl-', 'Su 4885', 'Metyraponum [INN-Latin]', 'Metirapona [INN-Spanish]', '2-Methyl-1,2-di-3-pyridinyl-1-propanone', '2-Methyl-1,2-bis(3-pyridyl)-1-propanone', 'NSC 25265', 'NSC-25265', '2-methyl-1,2-di(pyridin-3-yl)propan-1-one', 'HSDB 2500', '1,2-Di-3-pyridyl-2-methyl-1-propanone', 'UNII-ZS9KD92H6V', '1-Propanone, 2-methyl-1,2-di-3-pyridyl-', 'EINECS 200-206-2', 'ZS9KD92H6V', 'DTXSID1023314', 'CHEBI:44241', '1-Propanone, 1,2-di-3-pyridyl-2-methyl-', '2-methyl-1,2-bis(pyridin-3-yl)propan-1-one', 'CHEMBL934', 'DTXCID803314', '2-methyl-1,2-dipyridin-3-yl-propan-1-one', 'NSC25265', 'Metyrapone [USAN:USP:INN:BAN:JAN]', 'CAS-54-36-4', 'NCGC00016242-01', 'Metyraponum (INN-Latin)', 'Metirapona (INN-Spanish)', 'METYRAPONE (MART.)', 'METYRAPONE [MART.]', 'METYRAPONE (USP-RS)', 'METYRAPONE [USP-RS]', 'MYT', 'METYRAPONE (USP MONOGRAPH)', 'METYRAPONE [USP MONOGRAPH]', 'Metyrapone (USAN:USP:INN:BAN:JAN)', 'SMR000059134', 'METOPIRONE (TN)', 'METYRAPONE [MI]', 'METYRAPONE [INN]', 'METYRAPONE [JAN]', '2-methyl-1,2-bis(3-pyridyl)propan-1-one', 'Prestwick0_000904', 'Prestwick1_000904', 'Prestwick2_000904', 'Prestwick3_000904', 'METYRAPONE [HSDB]', 'METYRAPONE [USAN]', 'METYRAPONE [VANDF]', 'METYRAPONE [WHO-DD]', 'BIDD:PXR0082', 'BSPBio_000748', 'MLS001066377', 'MLS001335881', 'MLS001335882', 'SCHEMBL637432', 'SPBio_002947', '1-Propanone,2-di-3-pyridyl-', 'AMY832', 'BPBio1_000824', 'GTPL5224', 'Metyrapone (JP17/USP/INN)', 'METYRAPONE [ORANGE BOOK]', '1-Propanone,2-di-3-pyridinyl-', 'V04CD01', 'HMS1570F10', 'HMS2094I07', 'HMS2097F10', 'HMS2235E16', 'HMS3259O05', 'HMS3371B16', 'HMS3714F10', 'HMS3742E21', 'HMS3869K13', 'Pharmakon1600-01506014', 'BCP19099', 'EX-A1403', 'HY-B1232', 'Tox21_110323', 'BDBM50028166', 'MFCD00006397', 'NSC760076', 's5416', 'AKOS015919707', 'Metyrapone, >=98% (HPLC), solid', 'Tox21_110323_1', 'CCG-213598', 'CS-4879', 'DB01011', 'NC00462', 'NSC-760076', 'NCGC00016242-02', 'NCGC00016242-03', 'NCGC00016242-05', 'NCGC00161837-01', 'AS-56195', 'AB00513955', 'EU-0009322', 'FT-0603230', 'NS00010555', 'Su-4885; Su 4885; Su4885', '2-Methyl-1,2-di(3-pyridinyl)-1-propanone #', 'C07205', 'D00410', 'D70339', '2-Methyl-1,2-di-3-pyridyl-1-propanone, 96%', 'AB00513955_07', 'A830124', 'EN300-18532278', 'Q821641', 'SR-01000765398', '1-PROPANONE, 2-METHYL-1,2-DI-3-PYRIDINYL', 'SR-01000765398-2', 'BRD-K46862739-001-03-6', 'Z2289798161', 'Metyrapone, United States Pharmacopeia (USP) Reference Standard', 'metyrapone', 'Metyrapone', '54-36-4']	226.110613	2.527680000000001	positive	mcedrug	pluskal_fda_drugs_5005_J14_id
OOLLAFOLCSJHRE-ZHAKMVSLSA-N	OOLLAFOLCSJHRE	CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C	Ulipristal acetate	['Ulipristal acetate', '126784-99-4', 'Ella', 'EllaOne', 'CDB-2914', 'CDB 2914', 'Ulipristal acetate [USAN]', 'Ella norpregnadiene', 'UNII-YF7V70N02B', 'VA2914', 'YF7V70N02B', '(8S,11R,13S,14S,17R)-17-acetyl-11-(4-(dimethylamino)phenyl)-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'CHEBI:71025', 'CBD 2914', 'PGL-4001', '17-Acetoxy-11-(4-N,N-dimethylaminophenyl)pregna-4,9-diene-3,20-dione', '(11beta)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione', 'DTXSID30155294', 'Ulipristal acetate(CDB2914)', '(11beta)-17-(Acetyloxy)-11-(4-(dimethylamino)phenyl)-19-norpregna-4,9-diene-3,20-dione', 'Ulipristal (acetate)', 'Esmya', 'ULIPRISTAL ACETATE (MART.)', 'ULIPRISTAL ACETATE [MART.]', '(11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate', '17beta-acetyl-11beta-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17alpha-yl acetate', '(1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', '19-Norpregna-4,9-diene-3,20-dione, 17-(acetyloxy)-11-(4-(dimethylamino)phenyl)-, (11beta)-', 'Hrp-2000', 'Ulipristal acet', 'MFCD00899035', '4oar', '17beta-acetyl-11beta-(4-(dimethylamino)phenyl)-3-oxoestra-4,9-dien-17alpha-yl acetate', '(11beta,17alpha)-17-acetyl-11-(4-(dimethylamino)phenyl)-3-oxoestra-4,9-dien-17-yl acetate', 'LOGILIA', 'Ella (TN)', 'RTI 3021-012', 'SCHEMBL544957', 'CHEMBL260538', 'GTPL7460', 'ULIPRISTAL ACETATE [MI]', 'DTXCID9077785', 'Ulipristal acetate (JAN/USAN)', 'ULIPRISTAL ACETATE [JAN]', 'ta[a]phenanthren-17-yl] acetate', 'OOLLAFOLCSJHRE-ZHAKMVSLSA-N', 'ULIPRISTAL ACETATE [VANDF]', '[(8s,11r,13s,14s,17r)-17-Acetyl-11-[4-(Dimethylamino)phenyl]-13-Methyl-3-Oxo-1,2,6,7,8,11,12,14,15,16-Decahydrocyclopenta[a]phenanthren-17-Yl] Acetate', 'ULIPRISTAL ACETATE [WHO-DD]', 'BDBM50375424', 'Ulipristal acetate, >=98% (HPLC)', 'AKOS026750526', 'CCG-269500', 'CS-1157', '(11b)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione', '17-alpha-acetoxy-11-beta-(4-dimethylaminophenyl)-19-norpregna-4,9-dien-3,20-dione', 'ULIPRISTAL ACETATE [ORANGE BOOK]', 'NCGC00378913-02', '[(8S,11R,13S,14S,17R)-17-acetyl-11-(4-dimethylaminophenyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate', 'AS-73950', 'BU161520', 'HY-16508', 'NS00002655', 'U0102', 'C72119', 'D09687', 'EN300-220766', 'AB01566874_01', 'Q975059', 'J-005436', 'BRD-K64381438-001-03-8', 'Z2185283535', '11-beta-17-(acetyloxy)-11-(4-(dimethylamino)phenyl)-19-norpregna-4,9-diene-3,20-dione', '11beta-(4-(Dimethylamino)phenyl)-3,20-dioxo-19-norpregna-4,9-dien-17-yl acetate', '17alpha-ACETOXY-11beta-(4-DIMETHYLAMINOPHENYL)-19-NORPREGNA-4,9-DIEN-3,20-DIONE', '(11.BETA.)-17-(ACETYLOXY)-11-(4-(DIMETHYLAMINO)PHENYL)-19-NORPREGNA-4,9-DIENE-3,20-DIONE', '(11alpha,13alpha,17beta)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate', '(8S,11R,13S,14S,17R)-17-acetyl-11-(4-(dimethylamino)phenyl)-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylacetate', '[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen', '17.ALPHA.-ACETOXY-11.BETA.-(4-DIMETHYLAMINOPHENYL)-19-NORPREGNA-4,9-DIEN-3,20-DIONE', 'CBD 2914; VA 2914; (11b)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione', 'Ulipristal acetate', 'Ulipristal acetate', '126784-99-4']	475.272259	5.1076800000000055	positive	mcedrug	pluskal_fda_drugs_5005_J14_id
MKXKFYHWDHIYRV-UHFFFAOYSA-N	MKXKFYHWDHIYRV	CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1	CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1	flutamide	"['flutamide', '13311-84-7', 'Niftolide', 'Eulexin', 'Niftholide', 'Sch 13521', 'niftolid', 'NFBA', '2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide', 'Drogenil', 'Cebatrol, veterinary', 'Flutamidum', 'Flutamida', 'Flutamin', ""4'-Nitro-3'-trifluoromethylisobutyranilide"", 'Sch-13521', ""Ham's F-12 medium"", 'N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL)ISOBUTYRAMIDE', 'Flutamidum [INN-Latin]', '2-Methyl-N-(4-nitro-3-[trifluoromethyl]phenyl)propanamide', 'Flutamida [INN-Spanish]', 'SCH13521', 'CCRIS 7246', 'NSC 215876', 'Propanamide, 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-', ""alpha,alpha,alpha-Trifluoro-2-methyl-4'-nitro-m-propionotoluidide"", 'EINECS 236-341-9', 'MFCD00072009', 'NSC-215876', 'BRN 2157663', 'CHEBI:5132', 'Propanamide, 2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)-', 'DTXSID7032004', 'UNII-76W6J0943E', 'CHEMBL806', '76W6J0943E', '4-Nitro-3-(trifluoromethyl)isobutyranilide', 'DTXCID9011121', 'Flutamide [USAN:USP:INN:BAN]', 'NCGC00015452-09', 'Eulexine', 'Chimax', ""4'-Nitro-3'-trifluoromethylisobutyramilide"", 'Flutamidum (INN-Latin)', 'CAS-13311-84-7', ""m-Propionotoluidide, 2-methyl-4'-nitro-alpha,alpha,alpha-triflouro-"", ""m-Propionotoluidide, alpha,alpha,alpha-trifluoro-2-methyl-4'-nitro-"", 'Flutamida (INN-Spanish)', 'FLUTAMIDE (MART.)', 'FLUTAMIDE [MART.]', 'FLUTAMIDE (USP-RS)', 'FLUTAMIDE [USP-RS]', 'Flutamide USP25', 'FLUTAMIDE (EP IMPURITY)', 'FLUTAMIDE [EP IMPURITY]', 'FLUTAMIDE (EP MONOGRAPH)', 'FLUTAMIDE [EP MONOGRAPH]', 'FLUTAMIDE (USP MONOGRAPH)', 'FLUTAMIDE [USP MONOGRAPH]', 'Flutamide (USAN:USP:INN:BAN)', 'Prostandril', 'Odyne', "".alpha.,.alpha.,.alpha.-Trifluoro-2-methyl-4'-nitro-m-propionotoluidide"", 'SMR000058187', 'Eulexin (TN)', 'm-Propionotoluidide,.alpha.,.alpha.-trifluoro-', 'SR-01000075888', 'N-[4-Nitro-3-(trifluoromethyl)phenyl]isobutyramide', '2-Methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide', 'Flutamid', "".alpha.,.alpha.-Trifluoro-2-methyl-4'-nitro-m-propionotoluidide"", ""m-Propionotoluidide,.alpha.,.alpha.-trifluoro-2-methyl-4'-nitro-"", ""4'-Nitro-3'-(trifluoromethyl)isobutyranilide"", 'Flutamide,(S)', 'Prestwick_228', 'Flutamide (Eulexin)', 'NK-601', 'Spectrum_001210', '2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propionamide', 'CPD000058187', 'FLUTAMIDE [INN]', 'FLUTAMIDE [JAN]', 'FLUTAMIDE [MI]', 'FLUTAMIDE [USAN]', 'Prestwick0_000180', 'Prestwick1_000180', 'Prestwick2_000180', 'Prestwick3_000180', 'Spectrum2_001201', 'Spectrum3_001421', 'Spectrum4_000829', 'Spectrum5_001450', 'Lopac-F-9397', 'F0663', 'Flutamide (pubertal study)', 'F 9397', 'FLUTAMIDE [WHO-DD]', 'SCHEMBL3934', 'Lopac0_000557', 'BSPBio_000079', 'BSPBio_003122', 'KBioGR_001377', 'KBioSS_001690', 'MLS000069634', 'MLS001065596', 'MLS002548892', 'DivK1c_000459', 'SPECTRUM1500995', 'SPBio_000982', 'SPBio_002000', 'Flutamide (JP17/USP/INN)', 'BPBio1_000087', 'GTPL6943', 'FLUTAMIDE [ORANGE BOOK]', 'CHEMBL4759307', 'SCHEMBL12932289', 'HMS501G21', 'KBio1_000459', 'KBio2_001690', 'KBio2_004258', 'KBio2_006826', 'KBio3_002342', 'L02BB01', 'NINDS_000459', 'HMS1568D21', 'HMS1921O16', 'HMS2090I18', 'HMS2092O14', 'HMS2095D21', 'HMS2230P19', 'HMS3259I03', 'HMS3261P15', 'HMS3373C12', 'HMS3655G22', 'HMS3712D21', 'Pharmakon1600-01500995', 'AMY32524', 'BCP23006', 'HY-B0022', 'Tox21_110154', 'Tox21_202169', 'Tox21_300536', 'Tox21_500557', 'BDBM50131270', 'CCG-39105', 'NSC147834', 'NSC215876', 'NSC757817', 's1908', 'AKOS001025465', 'AKOS015994751', 'AKOS025243203', ""m-Propionotoluidide, .alpha.,.alpha.,.alpha.-trifluoro-2-methyl-4'-nitro-"", 'Tox21_110154_1', 'AB02835', 'DB00499', 'KS-5091', 'LP00557', 'NC00451', 'NSC-147834', 'NSC-757817', 'SDCCGSBI-0050540.P004', 'IDI1_000459', 'NCGC00015452-01', 'NCGC00015452-02', 'NCGC00015452-03', 'NCGC00015452-04', 'NCGC00015452-05', 'NCGC00015452-06', 'NCGC00015452-07', 'NCGC00015452-08', 'NCGC00015452-10', 'NCGC00015452-11', 'NCGC00015452-12', 'NCGC00015452-13', 'NCGC00015452-14', 'NCGC00015452-15', 'NCGC00015452-16', 'NCGC00015452-19', 'NCGC00015452-20', 'NCGC00015452-32', 'NCGC00091460-01', 'NCGC00091460-02', 'NCGC00091460-03', 'NCGC00091460-04', 'NCGC00091460-05', 'NCGC00091460-06', 'NCGC00091460-07', 'NCGC00091460-08', 'NCGC00091460-09', 'NCGC00254495-01', 'NCGC00259718-01', 'NCGC00261242-01', 'AC-24192', 'BF166239', 'SY036411', 'SBI-0050540.P003', ""3'-Trifluoromethyl-4'-Nitro-Isobutyranilide"", 'AB00052188', 'EU-0100557', 'FT-0626493', 'FT-0668764', 'NS00002675', 'SW196536-4', ""4''-nitro-3''-trifluoromethylisobutyranilide"", 'C07653', 'D00586', 'EN300-119548', 'AB00052188-09', 'AB00052188_10', 'AB00052188_11', 'A806562', 'Q418669', 'Q-201131', 'SR-01000075888-1', 'SR-01000075888-6', 'SR-01000075888-7', 'SR-01000075888-9', 'BRD-K28307902-001-05-0', 'Flutamide, certified reference material, TraceCERT(R)', 'Z56755651', 'Flutamide, European Pharmacopoeia (EP) Reference Standard', '2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide #', 'Flutamide, United States Pharmacopeia (USP) Reference Standard', '2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;Flutamide', ""alpha,alpha,alpha-trifluoro-2-methyl-4''-nitro-m-propionotoluidide"", ""m-Propionotoluidide, 2-methyl-4'-nitro-.alpha.,.alpha.,.alpha.-trifluoro-"", 'Flutamide for system suitability, European Pharmacopoeia (EP) Reference Standard', '37209-54-4', 'flutamide', 'Flutamide', '13311-84-7']"	276.072177	2.39217	negative	mcedrug	pluskal_fda_drugs_5005_J14_id
MJIHNNLFOKEZEW-UHFFFAOYSA-N	MJIHNNLFOKEZEW	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1	lansoprazole	['lansoprazole', '103577-45-3', 'Prevacid', 'Limpidex', 'Agopton', 'Lanzor', 'Bamalite', 'Monolitum', 'Takepron', 'Ogastro', 'Prevacid SoluTab', 'Lansoprazol', 'Lanzopral', 'Opiren', 'Zoton', 'Lanproton', 'Lansopep', 'Lasoprol', 'Mesactol', 'Aprazol', 'Blason', 'Ketian', 'Lancid', 'Lanston', 'Lanz', 'AG-1749', 'lanzoprazole', 'Lansoprazolum', 'Prosogan', 'Suprecid', 'Compraz', 'Ilsatec', 'Lansox', 'Zoprol', 'Dakar', 'Ogast', 'Promp', 'Prevacid Iv', 'PrevOnco', 'Lanzol-30', 'Lansoprazole-13C6', 'AG 1749', 'A-65006', 'Prevacid 24HR', 'Prevacid I.V.', 'Ogastoro', 'Lansoprazol [INN-Spanish]', 'Lansoprazolum [INN-Latin]', 'Lanzol', 'Lanzul', 'Lanzo', 'CHEBI:6375', 'HSDB 7204', 'UNII-0K5C5T2QPG', '1261394-42-6', '0K5C5T2QPG', 'NSC-758638', '2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', 'BRN 4333393', 'Prezal', 'A 65006', 'DTXSID4023200', 'Pro Ulco', '2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl)methyl)sulfinyl)benzimidazole', 'MFCD00866873', 'TAK-390MR', '(+/-)-LANSOPRAZOLE', '2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole', '2-(((3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'MLS000069705', 'DTXCID703200', 'Lansoprazole [USAN:USP:INN:BAN]', 'PREVPAC COMPONENT LANSOPRAZOLE', '1H-Benzimidazole, 2-(((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-', '2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole', 'NSC 758638', 'LANSOPRAZOLE COMPONENT OF PREVPAC', 'NCGC00015615-02', 'SMR000058469', 'CAS-103577-45-3', 'Lansoprazol (INN-Spanish)', 'Lansoprazolum (INN-Latin)', 'MLS-0003247.0001', 'Prevacid NapraPAC', '1H-Benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-', '2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', '2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]benzimidazole', 'LANSOPRAZOLE (MART.)', 'LANSOPRAZOLE [MART.]', 'LANSOPRAZOLE (USP-RS)', 'LANSOPRAZOLE [USP-RS]', 'TAK 390MR', 'Lansoprazoles', 'Lansophed', 'LANSOPRAZOLE (EP MONOGRAPH)', 'LANSOPRAZOLE [EP MONOGRAPH]', 'Lansoprazole (USAN:USP:INN:BAN)', 'LANSOPRAZOLE (USP MONOGRAPH)', 'LANSOPRAZOLE [USP MONOGRAPH]', '1H-Benzimidazole, 2-[(S)-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-', '2-((3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', 'Prevacid (TN)', '2-(((3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-2-YL)METHYL)SULFINYL)-1H-BENZIMIDAZOLE', '2-({3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl)methyl} sulphinylbenzimidazole;2-({3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl)methyl} sulphinylbenzimidazole', 'SR-01000000169', 'Lanfast', 'Lapraz', 'LansoprazoleDR', 'Lansoprazole DR', '2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl}-1H-benzimidazole', 'ABT-006', 'equate lansoprazole', 'Lansoprazole,(S)', 'Lansoprazole24 HR', 'Prevacid 24 Hr', 'safeway acid reducer', 'Sunmark Lansoprazole', 'Topcare Lansoprazole', 'Equaline Lansoprazole', 'CG-4801', 'Dg Health Lansoprazole', 'Basic Care Lansoprazole', 'Good Sense Lansoprazole', 'Spectrum_001580', 'Up and Up Lansoprazole', 'caring mill lansoprazole', 'CPD000058469', 'Health Mart Lansoprazole', 'Prevacid Delayed Release', 'Opera_ID_1676', 'Prestwick0_001072', 'Prestwick1_001072', 'Prestwick2_001072', 'Prestwick3_001072', 'Spectrum2_000444', 'Spectrum3_000295', 'Spectrum4_000856', 'Spectrum5_001521', 'LANSOPRAZOLE [MI]', 'Lopac-L-8533', 'Heartburn Relief 24 Hour', 'LANSOPRAZOLE [INN]', 'LANSOPRAZOLE [JAN]', 'CHEMBL480', 'L 8533', 'LANSOPRAZOLE [HSDB]', 'LANSOPRAZOLE [USAN]', 'lansoprazole delayed release', 'cid_3883', 'Signature Care Acid Reducer', 'LANSOPRAZOLE [VANDF]', 'Lopac0_000709', 'SCHEMBL22365', 'BSPBio_001084', 'BSPBio_001830', 'KBioGR_001491', 'KBioSS_002060', 'Lansoprazole impurity standard', 'MLS000759405', 'MLS001074170', 'MLS001424235', 'BIDD:GT0006', 'DivK1c_000920', 'LANSOPRAZOLE [WHO-DD]', 'SPECTRUM1503926', 'SPBio_000488', 'SPBio_002992', 'Kirkland Signature Lansoprazole', 'Berkley and Jensen Lansoprazole', 'BPBio1_001194', 'GTPL7208', 'BDBM47032', 'HMS502N22', 'KBio1_000920', 'KBio2_002060', 'KBio2_004628', 'KBio2_007196', 'KBio3_001330', 'Lansoprazole (JP17/USP/INN)', 'A02BC03', '2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', '2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', 'Levolansoprazole;(-)-Lansoprazole', 'MJIHNNLFOKEZEW-UHFFFAOYSA-O', 'NINDS_000920', 'HMS1571G06', 'HMS1922M04', 'HMS2052F05', 'HMS2093M07', 'HMS2098G06', 'HMS2234B10', 'HMS3262M19', 'HMS3264E12', 'HMS3269D15', 'HMS3371E21', 'HMS3394F05', 'HMS3413J05', 'HMS3654J17', 'HMS3677J05', 'HMS3715G06', 'LANSOPRAZOLE [ORANGE BOOK]', 'Pharmakon1600-01503926', 'Pharmakon1600-01504282', 'Equate Lansoprazole Delayed Release', 'Good Neighbor Pharmacy Lansoprazole', 'BCP22331', 'BCP34129', 'Lansoprazole for peak identification', 'Tox21_110184', 'Tox21_301023', 'Tox21_500709', 'BDBM50070208', 'CCG-39952', 'NSC758638', 'NSC758710', 's1354', 'AKOS005554811', 'Tox21_110184_1', 'AC-1233', 'CS-1847', 'DB00448', 'KS-1075', 'Lansoprazole, >=98% (TLC), powder', 'LP00709', 'NC00411', 'SB19127', 'SDCCGSBI-0050687.P004', '2-(2-benzimidazolylsulfinylmethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine', '2-[({3-methyl-4-[(2,2,2-trifluoroethyl)oxy]pyridin-2-yl}methyl)sulfinyl]-1H-benzimidazole', '2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole', 'IDI1_000920', 'NCGC00015615-01', 'NCGC00015615-03', 'NCGC00015615-04', 'NCGC00015615-05', 'NCGC00015615-06', 'NCGC00015615-07', 'NCGC00015615-08', 'NCGC00015615-09', 'NCGC00015615-10', 'NCGC00015615-11', 'NCGC00015615-12', 'NCGC00015615-14', 'NCGC00015615-15', 'NCGC00023826-03', 'NCGC00023826-04', 'NCGC00023826-05', 'NCGC00023826-06', 'NCGC00023826-07', 'NCGC00254925-01', 'NCGC00261394-01', 'NCGC00381720-13', 'BL166173', 'HY-13662', 'SY052771', 'SBI-0050687.P003', 'AB00052388', 'EU-0100709', 'L0233', 'NS00000543', 'SW197226-4', 'D00355', 'F20528', 'Kirkland Signature Lansoprazole Delayed Release', 'AB00052388-17', 'AB00052388_18', 'AB00052388_19', 'A800764', 'A921066', 'Q254296', 'J-007154', 'SR-01000000169-2', 'SR-01000000169-6', 'SR-01000000169-9', 'BRD-A49172652-001-05-7', 'BRD-A49172652-001-13-1', 'F2173-0222', 'Z1501485356', 'Lansoprazole, British Pharmacopoeia (BP) Reference Standard', 'Lansoprazole, European Pharmacopoeia (EP) Reference Standard', 'Lansoprazole, United States Pharmacopeia (USP) Reference Standard', '(+)-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole', '2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole', '2-[[ [3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoro-ethoxy)-2-pyridinyl]methyl]-sulfinyl]1H-benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]-methyl]sulfinyl]benzimidazole', '2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole', '2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole', '2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyrid-2-yl]methylsulfinyl]benzimidazole', '2-[[3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]methylsulfinyl]-1H-benzimidazole', '2-[3-Methyl-4-(2,2,2-trifluoro-ethoxy)-pyridin-2-ylmethanesulfinyl]-1H-benzimidazole', '2-[3-methyl-4-(2,2,2-trifluoro-ethoxy)-pyridin-2-ylmethanesulfinyl]-benzimidazole', '2-[3-methyl-4-(2,2,2-trifluoro-ethoxy)pyridin-2-ylmethanesulfinyl]-benzimidazole', '2-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl-methanesulfinyl]-1H-benzimidazole', '2-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-ylmethanesulfinyl]-1H-benzimidazole', 'Lansoprazole for peak identification, European Pharmacopoeia (EP) Reference Standard', '(RS)-2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-Benzimidazole', '2-[[[3-METHYL-4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDIN-2-YL]METHYL]SULFINYL]-1H-BENZO[D]IMIDAZOLE', 'lansoprazole', 'Lansoprazole', '103577-45-3']	369.075882	2.40696	both	mcedrug	pluskal_fda_drugs_5005_J14_id
QRXWMOHMRWLFEY-UHFFFAOYSA-N	QRXWMOHMRWLFEY	NNC(=O)c1ccncc1	NNC(=O)c1ccncc1	isoniazid	"['isoniazid', '54-85-3', 'Isonicotinic acid hydrazide', 'Isonicotinohydrazide', 'pyridine-4-carbohydrazide', 'Isoniazide', 'Nydrazid', 'Rimifon', 'Cotinazin', 'Hydrazid', 'Iscotin', 'Mybasan', 'Isonicotinylhydrazine', 'Atcotibine', 'Hidrasonil', 'Isobicina', 'Isonicotan', 'Neumandin', 'Armazid', 'Armazide', 'Dinacrin', 'Ditubin', 'Eralon', 'Ertuban', 'Isidrina', 'Isonicotinic hydrazide', 'Laniazid', 'Cedin', 'Hyzyd', 'Andrazide', 'Neoteben', 'Nicizina', 'Niconyl', 'Nicotibina', 'Nicozide', 'Pycazide', 'Stanozide', 'Isolyn', 'Isohydrazide', 'Isonicotinhydrazid', 'Antimicina', 'Chemiazid', 'Chemidon', 'Fimalene', 'Hidranizil', 'Hidrulta', 'Ismazide', 'Isocidene', 'Isocotin', 'Isonerit', 'Isonicid', 'Isonicotil', 'Isonidrin', 'Isonikazid', 'Isonilex', 'Isonindon', 'Isonirit', 'Isoniton', 'Isonizide', 'Isotebezid', 'Nidrazid', 'Nyscozid', 'Pyricidin', 'Pyrizidin', 'Raumanon', 'Retozide', 'Rimitsid', 'Teebaconin', 'Tubazide', 'Azuren', 'Cemidon', 'Defonin', 'Diforin', 'Ebidene', 'Eutizon', 'Evalon', 'Hidrun', 'Hycozid', 'Idrazil', 'Inizid', 'Isocid', 'Isonex', 'Isonico', 'Isonide', 'Isonin', 'Isozide', 'Isozyd', 'Neoxin', 'Niadrin', 'Nicetal', 'Nidaton', 'Nikozid', 'Niplen', 'Nitadon', 'Pelazid', 'Rimicid', 'Tubazid', 'Antituberkulosum', 'Nevin', 'Inah', 'Ido-tebin', 'Isoniacid', 'Nicotibine', 'Nicotisan', 'Rimiphone', 'Tisiodrazida', 'Tubilysin', 'Isotebe', 'Isotinyl', 'Nicazide', 'Phthisen', 'Pyreazid', 'Percin', 'Razide', 'Tyvid', 'Neo-Tizide', 'Isoniazid SA', 'Armacide', 'Bacillin', 'Cortinazine', 'Cotinizin', 'GINK', 'Hydrazide', 'Isonicazide', 'Isotamine', 'Robisellin', 'Sauterazid', 'Tibinide', 'Unicozyde', 'Vazadrine', 'Zonazide', 'Dibutin', 'Hyozid', 'Isonicotinyl hydrazide', 'Tebecid', 'Tekazin', 'Tubeco', 'Tubicon', 'Tubomel', 'Vederon', 'Zinadon', '4-Pyridinecarboxylic acid, hydrazide', 'Isonicotinoyl hydrazide', 'Dow-Isoniazid', '4-Pyridinecarboxylic acid hydrazide', 'Preparation 6424', 'TB-Razide', 'Sanohidrazina', 'Laniozid', 'Pyridicin', 'Robiselin', 'Sauterzid', 'Tibazide', 'Tibizide', 'Tuberian', 'Unicocyde', 'Niteban', 'Roxifen', 'Tebenic', 'Tebexin', 'Tebilon', 'Tibison', 'Tibivis', 'Tibusan', 'Tizide', 'Tebos', 'Tisin', 'Inh-Burgthal', 'TB-Vis', 'FSR 3', 'TB-Phlogin', 'INH', 'Isoniazidum', 'Tubizid', 'Zidafimia', 'Isozid', 'Nitebannsc 9659', 'In-73', 'Cedin (Aerosol)', 'RU-EF-Tb', 'bacillen', 'tebemid', 'tubercid', 'Isoniazida', 'Isonizida', 'Isokin', 'Tibemid', 'Isonicotinoylhydrazine', '4-Pyridinecarbonylhydrazine', 'Isonicotinsaeurehydrazid', 'FSR-3', '4-(Hydrazinocarbonyl)pyridine', 'BP 5015', '4-Pyridylcarbonylhydrazide', 'isonicotinoylhydrazide', 'Dianicotyl', 'Ipcazide', 'NSC 9659', '4-pyridinecarbohydrazide', '4-Pyridinecarboxylic hydrazide', 'RP-5015', 'Isonicotinylhydrazide', 'Usaf cb-2', 'HIA', 'Isonicotinyl hydrazine', 'pyridine-4-carboxylic acid hydrazide', 'CCRIS 351', 'CHEBI:6030', '5015 RP', 'L 1945', 'HSDB 1647', 'Isoniazidum [INN-Latin]', 'Isoniazida [INN-Spanish]', '5015 R.P.', 'UNII-V83O1VOZ8L', 'NSC-9659', 'EINECS 200-214-6', 'V83O1VOZ8L', 'MFCD00006426', 'RP 5015', 'I.A.I.', 'DTXSID8020755', 'isonicotinate hydrazide', ""Idrazide dell'acido isonicotinico"", 'AI3-23936', 'NSC9659', 'CHEMBL64', 'DTXCID20755', 'MLS000069444', 'Isoniazid [USP:INN:BAN:JAN]', 'RIFATER COMPONENT ISONIAZID', 'RIFAMATE COMPONENT ISONIAZID', 'ISONIAZID COMPONENT OF RIFATER', 'ISONIAZID COMPONENT OF RIFAMATE', 'CAS-54-85-3', 'NCGC00016244-09', 'Continazine', 'Tubecotubercid', 'Abdizide', 'Anidrasona', 'SMR000059082', 'Tibiazide', 'Fetefu', 'Hydra', 'Isoniazidum (INN-Latin)', 'Isoniazida (INN-Spanish)', 'ISONIAZID (MART.)', 'ISONIAZID [MART.]', 'ISONIAZID (USP-RS)', 'ISONIAZID [USP-RS]', 'LANIZID', 'ISONIAZID (EP IMPURITY)', 'ISONIAZID [EP IMPURITY]', 'ISONIAZID (EP MONOGRAPH)', 'ISONIAZID [EP MONOGRAPH]', 'ISONIAZID (USP MONOGRAPH)', 'Isoniazid (USP:INN:BAN:JAN)', 'ISONIAZID [USP MONOGRAPH]', 'RY-EF-Tb', '[(4-Pyridinylcarbonyl)oxy]hydrazine', 'Isoniazid; pyridine-4-carbohydrazide', 'AZT + Isoniazid', 'FRS-3', 'Laniazid (TN)', 'ISONICOTINIC ACID HYDRAZIDE (IARC)', 'ISONICOTINIC ACID HYDRAZIDE [IARC]', '((4-PYRIDINYLCARBONYL)OXY)HYDRAZINE', 'Isonicotinsaeurehydrazid [German]', 'INHd20', 'SR-01000003025', 'Hydrazide, Isonicotinic Acid', 'Mayambutol', 'Dinocrin', ""Idrazide dell'acido isonicotinico [Italian]"", 'isoniazid (inh)', 'isonicotinhydrazide', 'Isoniazid(Tubizid)', 'Soniazid,(S)', 'NIZ', 'Prestwick_578', 'Isoniazid (Tubizid)', 'Isoniazid 300 mg', 'ISOZIN', 'Rifater (Salt/Mix)', 'Isonicotinsaurehydrazid', 'Isonicotinic acid hydrazide (Isoniazid)', 'Isonicotinicacidhydrazide', 'Spectrum_000853', 'ISONIAZID [INN]', 'ISONIAZID [JAN]', 'Opera_ID_454', 'ISONIAZID [MI]', 'isonicotinicacid hydrazide', 'ISONIAZID [HSDB]', 'isonicotinic acid hydrazid', 'Prestwick0_000161', 'Prestwick1_000161', 'Prestwick2_000161', 'Prestwick3_000161', 'Spectrum2_000107', 'Spectrum3_000472', 'Spectrum4_000022', 'Spectrum5_000876', 'ISONIAZID [VANDF]', 'T.B. RAZIDE', 'I0138', 'WLN: T6NJ DVMZ', 'isonicotinic acid hydrazone', 'SCHEMBL228', 'Biomol-NT_000288', 'Epitope ID:141801', '4-Pyridylcarbonyl hydrazide', 'ISONIAZID [WHO-DD]', 'ISONIAZID [WHO-IP]', 'Oprea1_396155', 'BSPBio_000021', 'BSPBio_002204', 'KBioGR_000423', 'KBioSS_001333', 'MLS001055327', 'BIDD:GT0140', 'DivK1c_000070', 'SPECTRUM1500355', 'SPBio_000094', 'SPBio_001942', 'Isoniazid (JP17/USP/INN)', 'BPBio1_000025', 'BPBio1_001322', 'SCHEMBL2998929', 'ISONIAZID [ORANGE BOOK]', 'component of Niadox (Salt/Mix)', 'GTPL12761', 'HMS500D12', 'KBio1_000070', 'KBio2_001333', 'KBio2_003901', 'KBio2_006469', 'KBio3_001424', 'NINDS_000070', 'HMS1568B03', 'HMS1920H09', 'HMS2089I16', 'HMS2091N19', 'HMS2095B03', 'HMS2234G04', 'HMS3259E19', 'HMS3373O01', 'HMS3655L03', 'HMS3712B03', 'KUC109571N', 'Pharmakon1600-01500355', '4-pyridinecarbohydrazide(Isoniazid)', 'ISONIAZIDUM [WHO-IP LATIN]', 'BCP13791', 'HY-B0329', 'STR00210', 'Anti-TNF monoclonal antibody & INH', 'Tox21_113640', 'Tox21_201367', 'Tox21_300193', 'BDBM50336507', 'CCG-39710', 'NSC757078', 's1937', 'AKOS000119062', 'Isonicotinic acid hydrazide(Isoniazid)', 'Tox21_113640_1', 'DB00951', 'KSC-27-048', 'NC00513', 'NSC-757078', 'PS-4129', 'IDI1_000070', 'UPCMLD0ENAT5791176:001', 'NCGC00016244-01', 'NCGC00016244-02', 'NCGC00016244-03', 'NCGC00016244-04', 'NCGC00016244-05', 'NCGC00016244-06', 'NCGC00016244-07', 'NCGC00016244-08', 'NCGC00016244-10', 'NCGC00016244-11', 'NCGC00016244-12', 'NCGC00016244-14', 'NCGC00016244-15', 'NCGC00016244-17', 'NCGC00022648-03', 'NCGC00022648-04', 'NCGC00022648-05', 'NCGC00022648-06', 'NCGC00022648-07', 'NCGC00254094-01', 'NCGC00258919-01', 'SY010614', 'Isoniazid, Vetec(TM) reagent grade, 98%', 'SBI-0051419.P003', 'AB00052025', 'BB 0240534', 'FT-0627424', 'FT-0670476', 'ISONICOTINIC ACID HYDRAZIDE [WHO-IP]', 'NS00006598', 'SW196752-3', 'EN300-18498', 'ISONICOTINIC ACID HYDRAZIDE(ISONIAZIDE)', 'C07054', 'D00346', 'D70582', 'Isoniazid, analytical standard, >=99% (TLC)', 'AB00052025-20', 'AB00052025-21', 'AB00052025_22', 'AB00052025_23', 'AB00052025_24', 'AB00052025_25', 'A830384', 'AE-641/02310003', 'Q423169', '4-PYRIDINECARBOXYLIC ACID HYDRAZIDE [WHO-IP]', 'SR-01000003025-2', 'SR-01000003025-3', 'BRD-K87202646-001-26-8', 'Isoniazid, certified reference material, TraceCERT(R)', 'Z58981801', 'F0391-0007', 'Isoniazid, European Pharmacopoeia (EP) Reference Standard', 'Isoniazid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10', 'Isoniazid, Pharmaceutical??Secondary??Standard;??Certified??Reference??Material', 'isoniazid', 'Isoniazid', '54-85-3']"	137.058912	-0.3696100000000004	positive	mcedrug	pluskal_fda_drugs_5005_J15_id
GPTXWRGISTZRIO-UHFFFAOYSA-N	GPTXWRGISTZRIO	Cc1nc2c(cc1)c(Cl)cc(Cl)c2O	Cc1nc2c(cc1)c(Cl)cc(Cl)c2O	Chlorquinaldol	['Chlorquinaldol', '72-80-0', '5,7-Dichloro-8-hydroxyquinaldine', '5,7-dichloro-2-methylquinolin-8-ol', '5,7-Dichloro-8-hydroxy-2-methylquinoline', 'Chloroquinaldol', '5,7-Dichloro-2-methyl-8-quinolinol', 'Clorquinaldol', 'Sterosan', '5,7-Dichloro-8-quinaldinol', 'Siasteran', 'Siosteran', 'Steroxin', 'Siogene', 'Chlorquinaldolum', 'Gyno-sterosan', '5,7-Dichloro-2-methyl-8-hydroxyquinoline', '8-QUINOLINOL, 5,7-DICHLORO-2-METHYL-', 'Chloquinan', 'Hydroxydichloroquinaldine', '5,7-Dichloro-2-methyl-quinolin-8-ol', 'MFCD00023984', 'D6VHC87LLS', 'NSC-755830', 'MLS002695929', 'Chlorchinaldol', 'DTXSID3048998', 'CHEBI:74500', 'Chlorchinaldolum', 'Chlorquinaldol (INN)', 'NCGC00095795-04', 'Clorchinaldolo', 'SMR001549973', '2-methyl-5,7-dichloro-8-hydroxyquinoline', 'CHLORQUINALDOL [INN]', 'DTXCID3028924', 'Chlorchinaldin', 'Chlorguinaldon', 'Clorchinaldolo [DCIT]', 'Siogen', 'CHLORQUINALDOL, Chlorquinaldol (5,7-Dichloro-2-methyl-8-quinolinol)', 'CAS-72-80-0', 'Clorquinaldol [INN-Spanish]', 'Chlorquinaldolum [INN-Latin]', 'Chlorquinaldol [INN:BAN:DCF]', 'EINECS 200-789-3', 'UNII-D6VHC87LLS', 'BRN 0156683', 'Gynotherax', 'Vagisteran', 'Florabina', 'Saprosan', 'Siogenal', 'Siogeno', 'Siogenon', 'Siosept', 'Sterozan', 'Quesil', 'Hydroxydichloroquinaldinol', 'Spectrum2_000524', 'Spectrum3_001092', 'Spectrum4_001263', 'CHLORQUINALDOL [MI]', 'cid_6301', 'Oprea1_721210', 'BSPBio_002764', 'KBioGR_001846', 'SPECTRUM212151', '5-21-03-00346 (Beilstein Handbook Reference)', 'SCHEMBL301405', 'SPBio_000507', 'CHLORQUINALDOL [MART.]', 'CHEMBL224325', 'CHLORQUINALDOL [WHO-DD]', 'BDBM76302', 'KBio3_001984', '5-bromo 2-isobutoxy benzonitirle', 'HMS3089A18', 'HMS3264I07', 'HMS3652H09', 'Pharmakon1600-00212151', 'BCP11865', 'HY-B1360', 'Tox21_113490', 'CCG-39580', 'NSC755830', 's4192', 'AKOS000119838', 'Tox21_113490_1', 'CS-4899', 'DB13306', 'NSC 755830', 'PS-7753', 's10253', 'NCGC00095795-01', 'NCGC00095795-02', 'NCGC00095795-03', 'NCGC00095795-06', 'AC-29743', 'Quinolin-8-ol, 5,7-dichloro-2-methyl-', 'SY015325', 'SBI-0207012.P001', '5,7-bis(chloranyl)-2-methyl-quinolin-8-ol', 'FT-0623717', 'NS00021341', 'SW220230-1', 'EN300-19748', 'D07208', '5,7-Dichloro-8-hydroxy-2-methylquinoline, 98%', 'AB00443827_06', 'AB00443827_07', 'A837624', 'SR-01000872737', 'Q1645622', 'SR-01000872737-1', 'W-104478', 'Z104475058', '5,7-Dichloro-8-hydroxyquinaldine 5,7-Dichloro-2-methyl-8-hydroxyquinoline', 'Chlorquinaldol', 'Chlorquinaldol', '72-80-0']	226.990469	2.6100800000000013	positive	mcedrug	pluskal_fda_drugs_5005_J15_id
PCHKPVIQAHNQLW-CQSZACIVSA-N	PCHKPVIQAHNQLW	NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12	NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12	Niraparib	['Niraparib', '1038915-60-4', 'MK-4827', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide', 'MK4827', 'UNII-HMC2H89N35', 'MK 4827 (Base)', 'Niraparib [USAN]', 'HMC2H89N35', '2-{4-[(3s)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide', 'MK 4827', 'MK-4827 (Niraparib)', 'ZL-2306', 'JNJ-64091742', '2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide', 'CHEMBL1094636', 'CHEBI:176844', 'DTXSID50146129', 'Niraparib (USAN)', '2H-INDAZOLE-7-CARBOXAMIDE, 2-(4-(3S)-3-PIPERIDINYLPHENYL)-', '(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide;MK-4827', 'compound 56 (PMID 19873981)', 'compound 56 [PMID 19873981]', 'Niraparib [USAN:INN]', 'niraparibum', '2-(4-((3S)-piperidin-3-yl)phenyl)indazole-7-carboxamide', '2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide', '2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide', '2-(4-((3S)-PIPERIDIN-3-YL)PHENYL)-2H-INDAZOLE-7-CARBOXAMIDE', 'C19H20N4O', '3JD', 'Zejula (TN)', 'NIRAPARIB [INN]', 'NIRAPARIB [MI]', 'MK-4827(Niraparib)', 'NIRAPARIB [WHO-DD]', 'GTPL8275', 'SCHEMBL1421875', 'DTXCID8068620', 'AMY4192', 'EX-A290', 'L01XX54', 'MK-4827 (PARP-1)', 'BDBM50316226', 'MFCD17779309', 'NSC754355', 'NSC800020', 's2741', 'AKOS016004869', 'BCP9000940', 'CCG-267709', 'CS-0780', 'DB11793', 'MK-4827/MK4827', 'NSC-754355', 'NSC-800020', 'NCGC00346435-01', 'NCGC00346435-04', 'AC-28447', 'AS-35248', 'HY-10619', 'Akeega (niraparib and abiraterone acetate)', 'BCP0726000077', 'NS00072574', 'D10140', 'EN300-7364833', 'A857972', 'Q25326660', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]', '2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]-; 2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide; Niraparib; Zejula; MK-4827', 'Niraparib', 'Niraparib', '1038915-60-4']	320.163711	1.8635500000000005	positive	mcedrug	pluskal_fda_drugs_5005_J15_id
GXESHMAMLJKROZ-IAPPQJPRSA-N	GXESHMAMLJKROZ	Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CC2	Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2	Lasofoxifene	['Lasofoxifene', '180916-16-9', 'rac-Lasofoxifene', 'Oporia', '180915-78-0', 'CP 336156', '(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol', 'CP-336,156', '(-)-cis-5,6,7,8-Tetrahydro-6-phenyl-5-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)-2-naphthol', 'CHEMBL328190', '337G83N988', '(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-ol', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-, (5R,6S)-', 'Rel-(5R,6S)-6-phenyl-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol', 'Lasofoxifene [INN]', '(5R,6S)-6-phenyl-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol', '(5R,6S)-6-phenyl-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.', 'Lasofoxifene [INN:BAN]', 'lasofoxifeno', 'lasofoxifenum', 'UNII-337G83N988', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R,6S)-', 'C3D', 'LASOFOXIFENE [MI]', '(5R,6S)-5,6,7,8-Tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-2-naphthalenol', 'SCHEMBL26815', 'LASOFOXIFENE [MART.]', 'LASOFOXIFENE [WHO-DD]', 'GTPL7542', 'LASOFOXIFENE [EMA EPAR]', 'BDBM20606', 'DTXSID50171037', 'CHEBI:135938', 'GXESHMAMLJKROZ-IAPPQJPRSA-N', 'BCP03626', 'HY-A0037', 'AKOS030241621', 'BCP9000842', 'DB06202', 'NCGC00487269-02', 'BCP0726000177', 'CS-0006740', 'NS00007417', 'EN300-18161169', 'Q644675', 'J-011550', '(-)-cis-5,6,7,8-Tetrahydro-6-phenyl-5-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)-2-naphthol.', 'cis-6-Phenvl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2-ol', 'cis-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol', 'cis-6-Phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2-ol', 'cis-6Phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2-ol', '(-)-cis-(5r,6s)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R-cis)-', 'Lasofoxifene tartrate', '190791-29-8', 'LASOFOXIFENE HCL', 'Lasofoxifene (Tartrate)', 'Fablyn', 'Lasofoxifene tartrate [USAN]', 'CP-336156', '85X09V2GSO', 'CP-336,156-CB', '(2S,3S)-2,3-dihydroxybutanedioic acid;(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-, (5R,6S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1)', 'UNII-85X09V2GSO', 'CB 336156EB', 'Lasofoxifenetartrate', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R,6S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt)', 'LASOFOXIFENE D-TARTRATE', 'SCHEMBL1649247', 'DTXSID60940655', 'LASOFOXIFENE TARTRATE [MI]', 'LASOFOXIFENE TARTRATE [JAN]', 'CB-336156EB', 'HY-A0038', 'CP-336156-CB', 'MFCD30207839', 'LASOFOXIFENE TARTRATE [MART.]', 'AKOS030230851', 'LASOFOXIFENE TARTRATE [WHO-DD]', 'AM84656', 'CS-5274', 'Lasofoxifene tartrate, >=98% (HPLC)', 'AS-75192', 'L0336', 'S9520', 'C73647', 'Q27269679', 'Z2787995378', '(-)-CIS-5,6,7,8-TETRAHYDRO-6-PHENYL-5-(P-(2-(1-PYRROLIDINYL)ETHOXY)PHENYL))-2-NAPHTHOL D-TARTRATE (1:1)', '(-)-cis-5,6,7,8-Tetrahydro-6-phenyl-5-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)-2-naphthol D-tartrate (1:1) (salt)', '(2S,3S)-2,3-dihydroxybutanedioic acid; (5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-ol', '(5R,6S)-6-phenyl-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (2S,3S)-2,3-dihydroxysuccinate', '2,3-Dihydroxybutanedioic acid--6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-ol (1/1)', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, (5R-cis)-, (S-(R*,R*))-2,3-dihydroxybutanedioate (1:1) (salt)', '2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, cis-(-)-, (S-(R*,R*))-2,3-dihydroxybutanedioate (1:1) (salt)', 'Lasofoxifene', 'Lasofoxifene (tartrate)', '190791-29-8']	413.235479	4.585040000000005	both	mcedrug	pluskal_fda_drugs_5005_J15_id
RNIADBXQDMCFEN-IWVLMIASSA-N	RNIADBXQDMCFEN	C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	meclocycline	['meclocycline', '2013-58-3', 'Meclociclina', 'Meclocyclinum', 'GS-2989', '23Q8M2HE6S', '7-Chloro-6-methylene-5-oxytetracycline', '7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide', '7-Cloro-6-metilene-5-ossitetraciclina', '(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'Meclociclina [Italian]', 'NSC-78502', 'Meclocyclinum [INN-Latin]', 'Meclociclina [INN-Spanish]', 'Meclocycline [USAN:INN:BAN]', 'Meclocycline [USAN]', 'EINECS 217-938-3', 'NSC 78502', 'UNII-23Q8M2HE6S', '7-Cloro-6-metilene-5-ossitetraciclina [Italian]', 'GS 2989;NSC 78502', 'MECLOCYCLINE [MI]', 'Meclocycline (USAN/INN)', 'MECLOCYCLINE [INN]', 'meclocycline-sulfosalicylate', 'SCHEMBL3445', 'MECLOCYCLINE [MART.]', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-', 'MECLOCYCLINE [WHO-DD]', 'SCHEMBL1650332', 'CHEMBL1237124', 'DTXSID4048567', 'SCHEMBL12841672', 'SCHEMBL23247761', 'HY-B1366A', 'CHEBI:135772', 'GGQJXCQBBONZFX-IWVLMIASSA-N', 'DB13092', 'PD132477', 'SBI-0051646.P002', 'CS-0013659', 'NS00011894', 'D02476', 'AB00053598_03', 'AB00053598_04', 'J-013043', 'Q6804827', '(4S, 4aR, 5S, 5aR, 12aR)-7-chloro-4-(dimethylamino)-1, 5, 10, 11, 12a-pentahydroxy-6-methylidene-3, 12-dioxo-4, 4a, 5, 5a-tetrahydrotetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 7-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYLENE-1,11-DIOXO-, (4S-(4A,4A.ALPHA.,5A,5A.ALPHA.,12A.ALPHA.))-', 'Meclocycline (Sulfosalicylate Salt)', '73816-42-9', 'meclocycline', 'Meclocycline (Sulfosalicylate Salt)', '73816-42-9']	476.098643	-0.5129299999999999	both	mcedrug	pluskal_fda_drugs_5005_J15_id
XILVEPYQJIOVNB-UHFFFAOYSA-N	XILVEPYQJIOVNB	O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1	ETOFENAMATE	['ETOFENAMATE', '30544-47-9', '2-(2-Hydroxyethoxy)ethyl 2-((3-(trifluoromethyl)phenyl)amino)benzoate', 'Bay d 1107', 'TVX485', '2-(2-hydroxyethoxy)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}benzoate', '2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate', 'WHR-5020', 'Bayrogel', 'Rheumon', 'KZF0XM66JC', 'DTXSID2045448', 'BAYD-1107', 'TVX-485', 'BAY-D-1107', '2-(2-Hydroxyethoxy)ethyl-N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilate', 'Benzoic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 2-(2-hydroxyethoxy)ethyl ester', 'Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-(2-hydroxyethoxy)ethyl ester', 'NCGC00016804-01', 'Rheumon gel', 'CAS-30544-47-9', 'DTXCID0025448', 'Etofenamato', 'Etofenamatum', 'Etofenamatum [INN-Latin]', 'Etofenamato [INN-Spanish]', 'TVX 485', 'WHR 5020', 'EINECS 250-231-8', 'UNII-KZF0XM66JC', 'BRN 2953263', 'Etofenamate [USAN:INN:BAN]', 'Etofenamate?', '2-(2-Hydroxyethoxy)ethyl Fufenamate', 'BAYRO', '2-(2-Hydroxyaethoxy)aethylester der flutenaminsaeure [German]', 'ETOFENAMATE [MI]', 'Prestwick0_001014', 'Prestwick1_001014', 'Prestwick2_001014', 'ETOFENAMATE [INN]', 'ETOFENAMATE [JAN]', 'Etofenamate (USAN/INN)', 'ETOFENAMATE [USAN]', '2-(2-Hydroxyethoxy)ethyl N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilate', 'ETOFENAMATE [MART.]', 'SCHEMBL25152', 'ETOFENAMATE [WHO-DD]', '2-(2-Hydroxyaethoxy)aethylester der flutenaminsaeure', 'SPBio_003038', 'CHEMBL1451633', 'CHEBI:94731', 'EX-A275', 'ETOFENAMATE [EP MONOGRAPH]', 'Etofenamate for peak identification', 'HMS1571K09', 'HMS3713H06', 'BCP08746', 'Tox21_110618', 'MFCD00242806', 's6742', 'AKOS026750534', 'Tox21_110618_1', 'CCG-220592', 'CS-0905', 'DB08984', 'Anthranilic acid, N-(alpha,alpha,alpha-trifluoro-m-tolyl)-, 2-(2-hydroxyethoxy)ethyl ester', 'NCGC00016804-02', 'NCGC00016804-03', 'AC-35208', 'AS-73948', 'HY-17361', 'NS00009824', 'D04102', 'EN300-1692900', 'Q414378', 'SR-01000872640', 'J-018005', 'SR-01000872640-1', 'BRD-K73541271-001-01-0', 'Z1248763315', '2-[3-(trifluoromethyl)anilino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester', 'TV-485;TV485;TV 485; WHR-5020; WHR 5020; WHR5020', '2-(2-HYDROXYETHOXY)ETHYL N-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)ANTHRANILATE', 'ETOFENAMATE', 'Etofenamate', '30544-47-9']	369.118793	2.744060000000001	positive	mcedrug	pluskal_fda_drugs_5005_J15_id
FQQIIPAOSKSOJM-UHFFFAOYSA-N	FQQIIPAOSKSOJM	CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1	CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1	Mebhydrolin	['Mebhydrolin', '524-81-2', 'Mebhydroline', '5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', 'Bexidal', '5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole', '9SUK9B7XVY', 'Mebhydrolin (INN)', 'NSC-757830', '5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole', '5-Benzyl-1,3,4,5-tetrahydro-2-methyl-2H-pyrido(4,3-b)indole', 'MEBHYDROLIN [INN]', '3-Benzyl-6-methyl-1,2,3,4-tetrahydro-.gamma.-carboline', 'Mebhidrolina', 'Mebhydrolinum', 'Mebhydrolin [INN:BAN]', 'Mebhydroline [INN-French]', 'Mebhydrolinum [INN-Latin]', 'Mebhidrolina [INN-Spanish]', 'EINECS 208-364-4', 'UNII-9SUK9B7XVY', '5-Benzyl-1,3,4,5-tetrahydro-2-methyl-2H-pyrido[4,3-b]indole', '1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)-', 'Bexidal (TN)', 'BAS 07119675', 'Enamine_003214', 'MEBHYDROLINE [MI]', 'MEBHYDROLIN [MART.]', 'Oprea1_493964', 'SCHEMBL29802', 'MEBHYDROLIN [WHO-DD]', 'MLS006011579', 'CHEMBL1625607', 'DTXSID5048558', 'HY-B1303A', 'CHEBI:135144', 'FQQIIPAOSKSOJM-UHFFFAOYSA-N', 'HMS1403C02', 'CCG-25295', 'AKOS000115947', 'DB13808', 'NSC 757830', 'NCGC00085849-02', 'MS-23933', 'SMR000097302', 'ST077696', 'SBI-0051644.P002', 'AB00053596', 'CS-0013654', 'FT-0737366', 'EN300-02843', 'D08161', 'AB00053596_15', 'Q1994982', 'BRD-K29713308-077-02-5', 'BRD-K29713308-077-03-3', 'BRD-K29713308-077-04-1', 'Z56841337', '5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole #', 'Mebhydrolin', 'Mebhydrolin', '524-81-2']	276.162649	3.084950000000002	positive	mcedrug	pluskal_fda_drugs_5005_J15_id
FWYSMLBETOMXAG-QHCPKHFHSA-N	FWYSMLBETOMXAG	COc1cccc(N2CCN(C3=Nc4c(cccc4F)C(CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1	COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1	Letermovir	['Letermovir', '917389-32-3', 'AIC246', 'Prevymis', 'AIC-246', 'MK-8228', 'AIC 246', 'UNII-1H09Y5WO1F', '1H09Y5WO1F', '2-((4S)-8-Fluoro-2-(4-(3-methoxyphenyl)piperazin-1-yl)-3-(2-methoxy-5-(trifluoromethyl)phenyl)-4H-quinazolin-4-yl)acetic acid', 'DTXSID40238683', '2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid', '4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-(4-(3-methoxyphenyl)-1-piperazinyl)-3-(2-methoxy-5-(trifluoromethyl)phenyl)-, (4S)-', '(S)-2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(4-(3-methoxyphenyl)piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid', 'Letermovir [INN]', 'Letermovir [USAN:INN]', 'letermovirum', 'Prevymis (TN)', '(4S)-2-(8-FLUORO-2-(4-(3-METHOXYPHENYL)PIPERAZIN-1-YL)-3-(2-METHOXY-5-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHYDROQUINAZOLIN-4-YL)ACETIC ACID', '(4S)-2-{8-Fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-yl}acetic acid', '(S)-[8-fluoro-2-[4-(3-methoxyphenyl)piperazine-1-yl]-3-(2-methoxy-5-trifluoromethylphenyl)-3,4-dihydroquinazoline-4-yl]acetic acid', '(S)-{8-fluoro-2-[4-(3-methoxyphenyl)piperazine-1-yl]-3-(2-methoxy-5-trifluoromethylphenyl)-3,4-dihydroquinazoline-4-yl}acetic acid', 'MK-8828', 'Letermovir(AIC246)', 'LETERMOVIR [MI]', 'LETERMOVIR [JAN]', 'LETERMOVIR [USAN]', 'LETERMOVIR [WHO-DD]', 'Letermovir (JAN/USAN/INN)', 'SCHEMBL379403', 'CHEMBL1241951', 'LETERMOVIR [ORANGE BOOK]', 'DTXCID90161174', 'J05AX18', 'EX-A1871', 's8873', 'AKOS030526995', 'CS-1571', 'DB12070', 'NCGC00378936-01', 'NCGC00378936-02', 'AC-35698', 'AS-56206', 'HY-15233', 'NS00073296', 'D10801', 'D71052', 'A902281', 'EN300-18167086', 'Q15409407', '(4S)-8-Fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4-quinazolineacetic acid', '(S)-{8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-5-trifluoromethylphenyl)-3,4-dihydro-quinazolin-4-yl}acetic acid', '(S)-{8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-5-trifluoromethylphenyl)-3,4-dihydroquinazolin-4-yl}acetic acid', '2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,4-dihydroquinazolin-4-yl]acetic acid', 'Letermovir', 'Letermovir', '917389-32-3']	572.204668	3.5313300000000023	both	mcedrug	pluskal_fda_drugs_5005_J15_id
FQQIIPAOSKSOJM-UHFFFAOYSA-N	FQQIIPAOSKSOJM	CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1	CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1	Mebhydrolin	['Mebhydrolin', '524-81-2', 'Mebhydroline', '5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole', 'Bexidal', '5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole', '9SUK9B7XVY', 'Mebhydrolin (INN)', 'NSC-757830', '5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole', '5-Benzyl-1,3,4,5-tetrahydro-2-methyl-2H-pyrido(4,3-b)indole', 'MEBHYDROLIN [INN]', '3-Benzyl-6-methyl-1,2,3,4-tetrahydro-.gamma.-carboline', 'Mebhidrolina', 'Mebhydrolinum', 'Mebhydrolin [INN:BAN]', 'Mebhydroline [INN-French]', 'Mebhydrolinum [INN-Latin]', 'Mebhidrolina [INN-Spanish]', 'EINECS 208-364-4', 'UNII-9SUK9B7XVY', '5-Benzyl-1,3,4,5-tetrahydro-2-methyl-2H-pyrido[4,3-b]indole', '1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)-', 'Bexidal (TN)', 'BAS 07119675', 'Enamine_003214', 'MEBHYDROLINE [MI]', 'MEBHYDROLIN [MART.]', 'Oprea1_493964', 'SCHEMBL29802', 'MEBHYDROLIN [WHO-DD]', 'MLS006011579', 'CHEMBL1625607', 'DTXSID5048558', 'HY-B1303A', 'CHEBI:135144', 'FQQIIPAOSKSOJM-UHFFFAOYSA-N', 'HMS1403C02', 'CCG-25295', 'AKOS000115947', 'DB13808', 'NSC 757830', 'NCGC00085849-02', 'MS-23933', 'SMR000097302', 'ST077696', 'SBI-0051644.P002', 'AB00053596', 'CS-0013654', 'FT-0737366', 'EN300-02843', 'D08161', 'AB00053596_15', 'Q1994982', 'BRD-K29713308-077-02-5', 'BRD-K29713308-077-03-3', 'BRD-K29713308-077-04-1', 'Z56841337', '5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole #', 'Mebhydrolin (napadisylate)', '6153-33-9', 'Mebhydrolin', 'Mebhydrolin (napadisylate)', '6153-33-9']	276.162649	3.084950000000002	positive	mcedrug	pluskal_fda_drugs_5005_J16_id
JBKPUQTUERUYQE-UHFFFAOYSA-O	JBKPUQTUERUYQE	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=NO	pralidoxime	['pralidoxime', 'Duodote', 'Atnaa', 'N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine', 'Spectrum_001144', 'Prestwick0_000943', 'Prestwick1_000943', 'Spectrum2_000921', 'Spectrum3_001498', 'Spectrum4_000323', 'CHEMBL1420', 'KBioGR_000665', 'KBioSS_001624', 'DivK1c_000770', 'SPBio_000822', 'SPBio_003065', 'N-methyl-pyridinium-2-aldoxime', 'GTPL4652', 'KBio1_000770', 'KBio2_001624', 'KBio2_004192', 'KBio2_006760', 'KBio3_002615', 'NINDS_000770', '[(1-methyl-1,2-dihydropyridin-2-ylidene)methyl](oxo)azanium', 'PRALIDOXIME CHLORIDE', '2-PAM chloride', 'Protopam chloride', 'Protopam', '51-15-0', 'ComboPen', 'Pralidoxine chloride', 'Pralidoxime (chloride)', 'Pyridine-2-aldoxime methochloride', 'Pralidoxime chloride [USAN]', 'N-Methylpyridine-2-aldoxime chloride', 'N-Methylpyridinium-2-aldoxime chloride', 'Pyridinium aldoxime methochloride', '2-Pyridine aldoxime methyl chloride', '14018-50-9', 'EINECS 200-080-9', 'N-Methylpyridinium chloride 2-aldoxime', 'NSC 164614', 'NSC-164614', 'UNII-38X7XS076H', '1-Methyl-2-pyridinium aldoxime chloride', 'CHEBI:8355', '1-Methyl-2-aldoximinopyridinium chloride', 'DTXSID1023495', '2-Formyl-1-methylpyridinium chloride oxime', '2-Formyl-N-methylpyridinium oxime chloride', '38X7XS076H', '2-PAM', 'Atnaa component pralidoxime chloride', 'Pyridinium, 2-((hydroxyimino)methyl)-1-methyl-, chloride', '2-Hydroxyiminomethyl-1-methylpyridinium chloride', '2-Pyridinealdoxime methochloride', 'Duodote component pralidoxime chloride', 'Pralidoxime chloride [MI]', 'Pralidoxime chloride component of atnaa', 'Pralidoxime chloride (USP)', 'Pralidoxime chloride component of duodote', 'Pralidoxime chloride [VANDF]', '2-Formyl-L-methylpyridinium chloride oxime', 'Pralidoxime chloride [MART.]', 'MLS000028727', 'DTXCID803495', 'Pralidoxime chloride [USP-RS]', 'Pralidoxime chloride [WHO-DD]', 'Pralidoxime chloride [USAN:USP]', 'Pralidoxime chloride [GREEN BOOK]', 'Pralidoxime chloride [ORANGE BOOK]', 'SMR000059189', 'Pyridinium, 2-((hydroxyimino)methyl)-1-methyl-, chloride (E)-', '1-Methylpyridinium-2-aldoxime Chloride', 'Pralidoxime chloride [USP]', 'Pralidoxime chloride (MART.)', 'Pralidoxime chloride (USP-RS)', '2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium chloride', '2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride', 'Pralidoxime chloride (USAN:USP)', '(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;chloride', '2-PAM (chloride)', '2-Pyridine-aldoxime chloride', 'PRALIDOXIME CHLORIDE (USP MONOGRAPH)', 'PRALIDOXIME CHLORIDE [USP MONOGRAPH]', 'NSC164614', 'N-Metylpyridinium-2-aldoxime chloride', '2-[(hydroxyimino)methyl]-1-methylpyridin-1-ium chloride', '2-((E)-(hydroxyimino)methyl)-1-methylpyridinium chloride', '1-Methyl-2-formylpyridinium chloride oxime', '2-Pyridinealdoximemethochloride', 'Pralidoximchlorid', 'MFCD00011981', 'Protopam (TN)', '2-(Hydroxyiminomethyl)-1-methylpyridinium chloride', 'Pralidoxime (INN)', 'Pam 2Cl', 'Pyridinium, 2-formyl-1-methyl-, oxime (8CI)', 'Opera_ID_228', 'CAS-51-15-0', 'NCGC00016226-01', 'Pyridinium, chloride, oxime', 'Pyridinium, 2-formyl-1-methyl-, chloride, oxime', 'SCHEMBL61419', 'MLS001076535', 'MLS002222315', 'MLS003876809', 'SCHEMBL1650343', 'pyridine-2-aldoxime methachloride', 'HMS1570N08', 'HMS2097N08', 'HMS3259I04', 'HMS3714N08', 'Pharmakon1600-01505449', 'WLN: T6KJ A1 B1UNQ &G', '2-[(1E)-(hydroxyimino)methyl]-1-methylpyridin-1-ium chloride', 'HY-B1200', 'Tox21_110316', 'NSC759147', 's4575', 'Pralidoxime chloride [USAN:WHO-DD]', 'AKOS001094374', 'Tox21_110316_1', 'CCG-220943', 'CS-4828', 'NSC-759147', 'NCGC00178286-05', 'AS-13850', 'BP164283', 'PRALIDOXIME CHLORIDE (AUTOINJECTOR)', 'CS-0369417', 'D00469', 'EN300-260536', 'A828463', 'Q-201609', 'Z57931208', '(E)-2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium chloride', 'Pyridinium, 2-[(hydroxyimino)methyl]-1-methyl-, chloride (1:1)', '(1-methyl-2-pyridylidene)methyl-oxo-ammonium chloride;Pralidoxime chloride', 'Pralidoxime chloride, United States Pharmacopeia (USP) Reference Standard', 'pralidoxime', 'Pralidoxime (chloride)', '51-15-0']	137.070939	0.2644899999999998	positive	mcedrug	pluskal_fda_drugs_5005_J16_id
BYBLEWFAAKGYCD-UHFFFAOYSA-N	BYBLEWFAAKGYCD	Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	miconazole	['miconazole', '22916-47-8', 'Monistat', 'Monistat IV', 'Daktarin IV', 'Miconazol', 'Miconazolo', 'Miconazolum', 'Minostate', '1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole', 'MJR 1762', 'Miconazolum [INN-Latin]', 'Vusion', 'Monistat-Derm', 'Oravig', 'Florid(nitrate)', '1-(2-((2,4-Dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Miconazol [INN-Spanish]', 'NSC 170986', 'Brentan', 'R 18134', 'CCRIS 7924', '1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole', 'UNII-7NNO0D7S5M', 'EINECS 245-324-5', '7NNO0D7S5M', 'MFCD00216019', '1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-', 'BRN 0965511', 'DTXSID6023319', '1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole', '1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-', 'CHEMBL91', 'Monistat (TN)', 'R18134 nitrate', 'Miconazole nitrate salt', 'DTXCID803319', 'Dactarin', 'CHEBI:82892', 'Miconazole [USP:INN:BAN:JAN]', '1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole', 'Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-', '22916-47-8 (free)', 'Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-', 'NSC170986', 'NSC-170986', 'MCZ', 'Miconazolo [DCIT]', 'NCGC00016770-01', 'Micozole', 'Zimycan', 'Miconazol (INN-Spanish)', 'Miconazolum (INN-Latin)', 'imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy) phenethyl)-', 'Femizol-M', 'Miconazole-7', 'MICONAZOLE (MART.)', 'MICONAZOLE [MART.]', 'Monazole 7', '1-[2-(2,4-dichlorophenyl)-2-{[(2,4-dichlorophenyl)methyl]oxy}ethyl]-1H-imidazole', '1H-imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-', 'MICONAZOLE (EP IMPURITY)', 'MICONAZOLE [EP IMPURITY]', 'C18H14Cl4N2O', 'MICONAZOLE (EP MONOGRAPH)', 'MICONAZOLE (USP IMPURITY)', 'MICONAZOLE [EP MONOGRAPH]', 'MICONAZOLE [USP IMPURITY]', 'Miconazole (USP:INN:BAN:JAN)', 'MICONAZOLE (USP MONOGRAPH)', 'MICONAZOLE [USP MONOGRAPH]', 'Aflorix(nitrate)', '1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '1-[2-[(2,4-Dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'Albistat(nitrate)', 'Andergin(nitrate)', 'Conofite(nitrate)', '(+/-)-1-(2,4-DICHLORO-B-((2,4-DICHLOROBENZYL)OXY)PHENETHYL)IMIDAZOLE', '(+/-)-Miconazole nitrate salt', '1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-1h-imidazole', 'imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)- (9CI)', 'Monista (nitrate)', '1H-IMIDAZOLE, 1-2-((2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL))METHOXY)ETHYL)-, (+/-)-', 'Micantin (nitrate)', '(+-)-Miconazole', 'Novo-Miconazole Vaginal Ovules', 'Gyno-Daktar(nitrate)', 'Lotrimin AF(nitrate)', 'Epi-Monistat(nitrate)', 'Monistat 7 Vaginal Suppositories', 'Zimybase', 'rac-miconazole', '1-(2,4-Dichloro-beta-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole', 'SR-01000000271', '1-(2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '(RS)-miconazole', '1-(2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl)-1H-imidazole', '1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole', 'Prestwick_335', 'Oravig (TN)', 'Miconazole (Monistat)', 'Spectrum_000965', 'MICONAZOLE [MI]', 'MICONAZOLE [INN]', 'MICONAZOLE [JAN]', 'Prestwick0_000067', 'Prestwick1_000067', 'Prestwick2_000067', 'Prestwick3_000067', 'Spectrum2_001048', 'Spectrum3_000507', 'Spectrum4_000061', 'Spectrum5_001297', 'MICONAZOLE [VANDF]', 'bmse000924', '(+-)-1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole', 'cid_4189', 'SCHEMBL2866', 'MICONAZOLE [WHO-DD]', 'Oprea1_091955', 'BSPBio_000253', 'BSPBio_002033', 'KBioGR_000581', 'KBioSS_001445', 'MLS002222203', 'DivK1c_000156', 'SPBio_000976', 'SPBio_002174', 'BPBio1_000279', 'CHEBI:6923', 'GTPL2449', 'Miconazole (JP17/USP/INN)', 'MICONAZOLE [ORANGE BOOK]', 'SCHEMBL13934598', 'BDBM31772', 'KBio1_000156', 'KBio2_001445', 'KBio2_004013', 'KBio2_006581', 'KBio3_001533', 'A01AB09', 'A07AC01', 'D01AC02', 'G01AF04', 'J02AB01', 'S02AA13', 'NINDS_000156', 'HMS1568M15', 'HMS2090B21', 'HMS2095M15', 'HMS2232B14', 'HMS3374J10', 'HMS3656E14', 'HMS3712M15', 'HY-B0454', 'Tox21_110601', 'DL-448', 's2536', '1-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)methoxy]-2-imidazolylethane', 'AKOS001574474', 'AKOS016842489', 'CCG-220067', 'DB01110', 'DS-1881', '1H-Imidazole, 1-2-((2,4-dichlorophenyl)-2-((2,4-dichlorophenyl))methoxy)ethyl)-, (+-)-', 'IDI1_000156', 'NCGC00018294-02', 'NCGC00018294-04', 'NCGC00018294-06', 'NCGC00018294-08', 'NCI60_001353', 'NCI60_001380', 'SMR001307249', 'SY107559', 'SBI-0051448.P003', 'CAS-22916-47-8', 'AB00053500', 'FT-0628942', 'NS00004552', 'SW196614-4', 'D00416', 'R18134', 'AB00053500-23', 'AB00053500-24', 'AB00053500-25', 'AB00053500_26', 'AB00053500_27', 'AB00053500_28', 'EN300-7370602', 'A878389', 'AE-641/01941016', 'Q410534', 'J-014898', 'SR-01000000271-5', 'BRD-A82396632-001-03-0', 'BRD-A82396632-008-02-7', '1-[2,4dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]imidazole', '1-[2,4-Dichloro-beta-([2,4-dichlorobenzyl]oxy)-phenethyl]imidazole', '1-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)-phenethyl]imidazole', '1-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]-imidazole', '1-[2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl]imidazole', 'Imidazole,4-dichloro-.beta.-[(2,4-dichlorobenzyl)oxy]phenethyl]-', '1-[2,4-Dichloro-.beta.-[(2,4-dichlorobenzyl)oxy]phenethyl]imidazole', '1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole', '1H-Imidazole,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-', 'Imidazole, 1-(2,4-dichloro-.beta.-((2,4-dichlorobenzyl)oxy)phenethyl)-', '1-((2RS)-2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid', '1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)-methoxy]ethyl]-1H-imidazole', '1-[2-[(2,4-Dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole #', 'imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-', 'Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)- (9CI)', 'rac-1-(2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '75319-47-0', 'Monistat, Daktarin IV, Miconazolo, Miconazolum, Dactarin, Miconazol, Minostate, Brentan, Florid(nitrate)', 'Miconazole (nitrate)', '22832-87-7', 'miconazole', 'Miconazole (nitrate)', '22832-87-7']	413.986024	6.345380000000003	positive	mcedrug	pluskal_fda_drugs_5005_J16_id
AXMZZGKKZDJGAZ-UHFFFAOYSA-N	AXMZZGKKZDJGAZ	CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O	CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O	Imrecoxib	['Imrecoxib', '395683-14-4', 'BAP-909', 'SGW6W5758V', 'UNII-SGW6W5758V', 'CHEMBL504535', '2H-Pyrrol-2-one, 1,5-dihydro-3-(4-methylphenyl)-4-(4-(methylsulfonyl)phenyl)-1-propyl-', '4-(4-(Methylsulfonyl)phenyl)-1-propyl-3-(p-tolyl)-1H-pyrrol-2(5H)-one', 'IMRECOXIB [WHO-DD]', 'SCHEMBL3034253', 'BDBM50293282', '4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one', 'AKOS032954049', 'DB12354', 'MS-25939', 'HY-114200', 'CS-0079499', 'NS00069613', 'F82319', 'Q27289202', 'Imrecoxib', 'Imrecoxib', '395683-14-4']	369.139865	3.289380000000002	positive	mcedrug	pluskal_fda_drugs_5005_J16_id
URJQSMIFSMHWSP-VVHBOOHCSA-N	URJQSMIFSMHWSP	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	Glycotaurocholic acid	['Glycotaurocholic acid', 'Tauroglycocholic Acid', 'VV181JY3L5', 'UNII-VV181JY3L5', '26198-66-3', 'Ethanesulfonic acid, 2-(((((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)acetyl)amino)-', 'tauroglycocholate', 'ETHANESULFONIC ACID, 2-(((((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ACETYL)AMINO)-', 'Sodium tauroglycocholate', '41945-48-6', 'Glycotaurocholic acid', 'Sodium tauroglycocholate', '41945-48-6']	572.313137	1.4843000000000015	missing	mcedrug	pluskal_fda_drugs_5005_J16_id
GKTWGGQPFAXNFI-HNNXBMFYSA-N	GKTWGGQPFAXNFI	COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1	COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1	clopidogrel	['clopidogrel', '113665-84-2', 'Zyllt', '(S)-Clopidogrel', 'Thrombo', 'Plavix', '(+)-Clopidogrel', '(+)-(S)-Clopidogrel', 'Clopidogrel bisulfate', 'Clopidogrel Acino', 'Clopidogrel Hexal', 'CLOPIDOGREL SULFATE', 'Clopidogrel Winthrop', 'Clopidogrel 1A Pharma', 'HSDB 7430', 'SR 25990', 'UNII-A74586SNO7', 'R 130964', 'CHEBI:37941', 'A74586SNO7', 'Clopidogrel Teva (hydrogen sulphate)', 'NSC-758613', 'Clopidogrelum', 'SR-25990', 'methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate', 'DTXSID6022848', 'SR-25990C', 'R-130964', '(S)-Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'NSC 758613', 'Clopidogrel (TN)', 'Plavix (TN)', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate', 'methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate', 'Methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno(3,2-c)pyridin-5-yl)acetate', 'Thieno(3,2-c)pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (S)-', 'Clopidogrel [INN:BAN]', 'CHEMBL1083385', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'SMR000550475', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (alphaS)-', 'Plavix&reg', '(+) clopidogrel', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)acetate', 'CGE', 'Spectrum_000105', 'CPD000550475', 'Clopidogrel (USP/INN)', 'CLOPIDOGREL [MI]', 'Spectrum2_000512', 'Spectrum3_001606', 'Spectrum4_000175', 'CLOPIDOGREL [INN]', '(+)-Methyl-alpha-5-', 'CLOPIDOGREL [HSDB]', 'CLOPIDOGREL [VANDF]', 'SCHEMBL4769', 'THIAMINELAURYLSULPHATE', 'CHEMBL1771', 'BSPBio_003211', 'CLOPIDOGREL [WHO-DD]', 'KBioGR_000689', 'KBioSS_000545', 'MLS001165708', 'MLS001195633', 'MLS001304711', 'MLS006011891', 'BIDD:GT0284', 'DivK1c_000787', 'SPBio_000463', 'CLOPIDOGREL [EMA EPAR]', 'DTXCID202848', 'GTPL7150', 'HMS502H09', 'KBio1_000787', 'KBio2_000545', 'KBio2_003113', 'KBio2_005681', 'KBio3_002431', 'AMY8913', 'B01AC04', 'NINDS_000787', 'HMS2090O21', 'HMS2234N16', 'HMS3259B08', 'HMS3715J08', '(+)-(S)-Methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c ] pyridin-5-yl) acetate monosulfate', 'BDBM50318910', 'BDBM50397662', 'MFCD05662337', 'NSC748298', 'AKOS005504280', 'CCG-221243', 'CS-0656', 'DB00758', 'NC00703', 'NSC-748298', 'IDI1_000787', 'Methyl (+)-(S)-alpha-(o-chlorophenyl)-6,7-dihydrothieno(3,2-c)pyridine-5(4H)-acetate', 'NCGC00163329-02', 'NCGC00163329-04', 'AC-19024', 'DS-13362', 'HY-15283', 'SBI-0052755.P002', 'NS00098635', 'D07729', 'N11780', 'AB00053786-07', 'AB00053786-08', 'AB00053786_09', 'AB00053786_10', 'EN300-7388859', 'Q410237', '(alphaS)-alpha-(2-Chlorophenyl)-6,7-dihydrothieno', 'BRD-K27721098-065-02-9', 'BRD-K27721098-065-05-2', 'Methyl (+)-(S)-alpha-(o-chlorophenyl)-6,7dihydrothieno', '(S)-(+)-Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate', '(S)-(+)-Methyl (2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate', '(S)-Methyl2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'methyl (+)-(S)-alpha-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate', 'methyl (+)-(s)-alpha-(o-chlorophenyl)-6,7-dihydrothieno-[3,2-c]pyridine-5(4h)-acetate', 'Methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate sulfate', 'methyl (S)-(+)-alpha-(o-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-acetate', 'methyl(+)-(s)-alpha-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4h) acetate', 'methyl-(S)-(+)-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-yl)-acetate', '(+)-(S)-(2-Chlorophenyl) (6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid methyl ester', '(+)-(S)-2-(2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetic acid methyl ester', '(S)-METHYL .ALPHA.-(4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-5-YL)-.ALPHA.-(O-CHLOROPHENYL)ACETATE', '(S)-METHYL alpha-(4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-5-YL)-alpha-(O-CHLOROPHENYL)ACETATE', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid, .alpha.-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (.alpha.S)-', 'Clopidogrel (hydrogen sulfate)', '120202-66-6', 'clopidogrel', 'Clopidogrel (hydrogen sulfate)', '120202-66-6']	321.059027	3.5097700000000023	positive	mcedrug	pluskal_fda_drugs_5005_J16_id
LDEKQSIMHVQZJK-CAQYMETFSA-N	LDEKQSIMHVQZJK	CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	TENOFOVIR ALAFENAMIDE	['TENOFOVIR ALAFENAMIDE', '379270-37-8', 'GS-7340', 'GS 7340', 'UNII-EL9943AG5J', 'EL9943AG5J', 'GS-734003', '383365-04-6', 'CHEBI:90926', 'Vemlidy', 'L-Alanine, N-((S)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate', 'TAF', '(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate', 'GS7340', '1-METHYLETHYL N-((S)-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)PHENOXYPHOSPHINYL)-L-ALANINATE', 'propan-2-yl (2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate', 'J4414G3BUK', 'Tenofovir Alafenamide [USAN]', 'TFV Alafenamide', 'GS-7339', 'Tenofovir Alafenamide [USAN:INN]', 'L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester', 'N-((R)-(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-L-alanine 1-methylethyl ester', 'propan-2-yl N-((S)-((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)-L-alaninate', 'propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate', 'UNII-J4414G3BUK', 'SCHEMBL3107149', 'CHEMBL2107825', 'GS-7340 Tenofovir alafenamide', 'DTXSID50958941', 'EX-A610', 'GS-7340; Tenofovir alafenamide', 'Tenofovir alafenamide-d5 fumarate', 'LDEKQSIMHVQZJK-CAQYMETFSA-N', 'Tenofovir alafenamide (USAN/INN)', 'TENOFOVIR ALAFENAMIDE [MI]', 'TENOFOVIR ALAFENAMIDE [INN]', 'L-Alanine, N-((R)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'N-[(R)-[[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-L-alanine 1-Methylethyl Ester', 'MFCD23843796', 'AKOS016009341', 'TENOFOVIR ALAFENAMIDE [WHO-DD]', 'CCG-269506', 'CS-3366', 'DB09299', '1ST157798D5', 'NCGC00390564-03', 'NCGC00390564-04', 'AC-29893', 'AS-55942', 'GS-7340?', 'HY-15232', 'NS00073274', 'S7856', 'Tenofovir Alafenamide (Prodrug of tenofovir)', 'D10428', 'EN300-7398411', 'Q22075912', 'Sp-Tenofovir-phosphonamidate, phenyl, L-alanine isopropyl ester', '(S)-Isopropyl 2-((S)-(((R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)(phenoxy)phosphorylamino)propanoate', '9-[(r)-2-[[(s)-[[(s)-1-(isopropoxycarbonyl)ethyl]amino]phenoxyphosphinyl]methoxy]propyl]adenine', 'L-Alanine, Sp-N-[[[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethyl]oxy]methyl]phenoxyphosphinyl]-, isopropyl ester', 'Tenofovir alafenamide hemifumarate', '1392275-56-7', 'TENOFOVIR ALAFENAMIDE', 'Tenofovir alafenamide hemifumarate', '1392275-56-7']	476.193705	1.7014600000000006	both	mcedrug	pluskal_fda_drugs_5005_J16_id
USUZGMWDZDXMDG-CYBMUJFWSA-N	USUZGMWDZDXMDG	N#Cc1cc(F)c(C2CCc3cncn32)cc1	N#Cc1cc(F)c([C@H]2CCc3cncn32)cc1	osilodrostat	['osilodrostat', 'LCI699', '928134-65-0', '(+)-Osilodrostat', 'Isturisa', 'LCI-699', 'LCI699-NX', 'LCI 699', 'LCI-699-NX', 'Osilodrostat free base', '5YL4IQ1078', '(R)-4-(6,7-Dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-3-fluorobenzonitrile', 'UNII-5YL4IQ1078', 'CHEMBL3099695', '4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile', '4-((5R)-6,7-Dihydro-5H-pyrrolo(1,2-c)imidazol-5-yl)-3-fluoro-benzonitrile', 'Benzonitrile, 4-((5R)-6,7-dihydro-5H-pyrrolo(1,2-c)imidazol-5-yl)-3-fluoro-', '4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile', 'Osilodrostat [USAN:INN]', 'osilodrostatum', '(R)-4-(6,7-Dihydro-5H-pyrrolo(1,2-c)imidazol-5-yl)-3-fluorobenzonitrile', 'OSILODROSTAT [MI]', 'Osilodrostat (USAN/INN)', 'OSILODROSTAT [INN]', '4-[(5R)-6,7-Dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzo nitrile', 'OSILODROSTAT [USAN]', 'OSILODROSTAT [WHO-DD]', 'GTPL8310', 'SCHEMBL12460772', 'DTXSID40156570', 'H02CA02', 'Osilodrostat;4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile', 'EX-A1397', 'BDBM50444549', 's7456', 'AKOS027323750', 'CCG-266774', 'CS-6896', 'DB11837', 'AC-32907', 'BS-17881', 'HY-16276', 'NS00072969', 'D11061', 'A909743', 'EN300-14284797', 'Q27088216', '3-FLUORO-4-[(5R)-5H,6H,7H-PYRROLO[1,2-C]IMIDAZOL-5-YL]BENZONITRILE', '1304733-26-3', 'osilodrostat', 'Osilodrostat', '928134-65-0']	227.085876	2.26535	positive	mcedrug	pluskal_fda_drugs_5005_J16_id
WZHCOOQXZCIUNC-UHFFFAOYSA-N	WZHCOOQXZCIUNC	CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1	CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1	cyclandelate	['cyclandelate', '456-59-7', 'Cyclomandol', 'Cyclolyt', 'Cyclospasmol', 'Perebral', 'Ciclospasmol', 'Cyclergine', 'Spasmocyclon', 'Spasmocyclone', 'Capilan', 'Clandilon', 'Saiclate', 'Sancyclan', 'Sepyron', 'Spasmione', 'Arto-espasmol', '3,3,5-Trimethylcyclohexyl mandelate', '3,5,5-Trimethylcyclohexyl mandelate', 'Ciclandelato', 'Cyclobral', 'Novodil', 'Natil', '3,5,5-Trimethylcyclohexyl amygdalate', 'Cyclandelatum', 'Cyclandelatum [INN-Latin]', 'Ciclandelato [INN-Spanish]', 'Mandelic Acid 3,3,5-Trimethylcyclohexyl Ester', 'BS 572', '3,3,5-trimethylcyclohexyl 2-hydroxy-2-phenylacetate', 'Spasmocyclon (3m)', '(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate', 'Mandelic acid, 3,3,5-trimethylcyclohexyl ester', '3,5,5-Trimethylcyclohexanol, mandelic acid ester', 'NSC-758910', 'CHEBI:3988', 'DTXSID4022862', '3,3,5-Trimethylcyclohexanol alpha-phenyl-alpha-hydroxyacetate', '3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate', '4139O1OAY2', 'Benzeneacetic acid, .alpha.-hydroxy-, 3,3,5-trimethylcyclohexyl ester', 'NCGC00159506-02', 'Pericyclon', 'Hacosan', 'Lisospasm', 'Eparan', 'Cyclandelic acid', 'Rythmol [Vasodilator]', 'HSDB 3046', 'EINECS 207-271-6', 'mandelic', 'UNII-4139O1OAY2', 'Benzeneacetic acid, alpha-hydroxy-, 3,3,5-trimethylcyclohexyl ester', 'Cyclandelate [USP:INN:BAN:JAN]', 'MFCD00056623', 'alpha-Hydroxybenzeneacetic acid 3,3,5-trimethylcyclohexyl ester', 'Cyclandelate (>85%)', 'CYCLANDELATE [MI]', 'CYCLOSPASMOL (TN)', 'CYCLANDELATE [INN]', 'CYCLANDELATE [JAN]', 'CYCLANDELATE [HSDB]', 'SCHEMBL5123', 'CYCLANDELATE [VANDF]', 'CYCLANDELATE [MART.]', 'CYCLANDELATE [USP-RS]', 'CYCLANDELATE [WHO-DD]', 'Cyclandelate (JAN/USP/INN)', 'DTXCID402862', '(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenyl-acetate', 'CHEMBL1480987', 'HMS3264K11', 'HMS3652B09', 'Pharmakon1600-01505082', 'CYCLANDELATE [USP IMPURITY]', 'HY-B1170', 'Tox21_111725', 'NSC758910', 's4189', 'ZINC00000189', 'ZINC00405331', 'ZINC00968262', 'AKOS015902290', 'CCG-213926', 'CS-4770', 'DB04838', 'KS-5317', 'NSC 758910', 'NCGC00159506-03', 'NCGC00159506-05', 'NCGC00159506-06', 'CAS-456-59-7', 'SBI-0207036.P001', 'M0821', 'NS00004986', 'SW220003-1', 'D00286', 'D91389', 'AB01563218_01', 'AB01563218_02', 'A913217', 'EN300-17956492', 'SR-01000872740', '3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate #', 'Q1147309', 'SR-01000872740-1', '1,5-cis-3,3,5-Trimethylcyclohexyl 2-hydroxy-2-phenyl acetate', '.alpha.-Hydroxybenzeneacetic acid 3,3,5-trimethylcyclohexyl ester', '3,3,5-Trimethylcyclohexanol .alpha.-phenyl-.alpha.-hydroxyacetate', 'cyclandelate', 'Cyclandelate', '456-59-7']	276.172545	3.4232900000000024	missing	mcedrug	pluskal_fda_drugs_5005_J17_id
GKTWGGQPFAXNFI-HNNXBMFYSA-N	GKTWGGQPFAXNFI	COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1	COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1	clopidogrel	['clopidogrel', '113665-84-2', 'Zyllt', '(S)-Clopidogrel', 'Thrombo', 'Plavix', '(+)-Clopidogrel', '(+)-(S)-Clopidogrel', 'Clopidogrel bisulfate', 'Clopidogrel Acino', 'Clopidogrel Hexal', 'CLOPIDOGREL SULFATE', 'Clopidogrel Winthrop', 'Clopidogrel 1A Pharma', 'HSDB 7430', 'SR 25990', 'UNII-A74586SNO7', 'R 130964', 'CHEBI:37941', 'A74586SNO7', 'Clopidogrel Teva (hydrogen sulphate)', 'NSC-758613', 'Clopidogrelum', 'SR-25990', 'methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate', 'DTXSID6022848', 'SR-25990C', 'R-130964', '(S)-Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'NSC 758613', 'Clopidogrel (TN)', 'Plavix (TN)', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate', 'methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate', 'Methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno(3,2-c)pyridin-5-yl)acetate', 'Thieno(3,2-c)pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (S)-', 'Clopidogrel [INN:BAN]', 'CHEMBL1083385', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'SMR000550475', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid, alpha-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (alphaS)-', 'Plavix&reg', '(+) clopidogrel', 'methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)acetate', 'CGE', 'Spectrum_000105', 'CPD000550475', 'Clopidogrel (USP/INN)', 'CLOPIDOGREL [MI]', 'Spectrum2_000512', 'Spectrum3_001606', 'Spectrum4_000175', 'CLOPIDOGREL [INN]', '(+)-Methyl-alpha-5-', 'CLOPIDOGREL [HSDB]', 'CLOPIDOGREL [VANDF]', 'SCHEMBL4769', 'THIAMINELAURYLSULPHATE', 'CHEMBL1771', 'BSPBio_003211', 'CLOPIDOGREL [WHO-DD]', 'KBioGR_000689', 'KBioSS_000545', 'MLS001165708', 'MLS001195633', 'MLS001304711', 'MLS006011891', 'BIDD:GT0284', 'DivK1c_000787', 'SPBio_000463', 'CLOPIDOGREL [EMA EPAR]', 'DTXCID202848', 'GTPL7150', 'HMS502H09', 'KBio1_000787', 'KBio2_000545', 'KBio2_003113', 'KBio2_005681', 'KBio3_002431', 'AMY8913', 'B01AC04', 'NINDS_000787', 'HMS2090O21', 'HMS2234N16', 'HMS3259B08', 'HMS3715J08', '(+)-(S)-Methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c ] pyridin-5-yl) acetate monosulfate', 'BDBM50318910', 'BDBM50397662', 'MFCD05662337', 'NSC748298', 'AKOS005504280', 'CCG-221243', 'CS-0656', 'DB00758', 'NC00703', 'NSC-748298', 'IDI1_000787', 'Methyl (+)-(S)-alpha-(o-chlorophenyl)-6,7-dihydrothieno(3,2-c)pyridine-5(4H)-acetate', 'NCGC00163329-02', 'NCGC00163329-04', 'AC-19024', 'DS-13362', 'HY-15283', 'SBI-0052755.P002', 'NS00098635', 'D07729', 'N11780', 'AB00053786-07', 'AB00053786-08', 'AB00053786_09', 'AB00053786_10', 'EN300-7388859', 'Q410237', '(alphaS)-alpha-(2-Chlorophenyl)-6,7-dihydrothieno', 'BRD-K27721098-065-02-9', 'BRD-K27721098-065-05-2', 'Methyl (+)-(S)-alpha-(o-chlorophenyl)-6,7dihydrothieno', '(S)-(+)-Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate', '(S)-(+)-Methyl (2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate', '(S)-Methyl2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate', 'methyl (+)-(S)-alpha-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate', 'methyl (+)-(s)-alpha-(o-chlorophenyl)-6,7-dihydrothieno-[3,2-c]pyridine-5(4h)-acetate', 'Methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate sulfate', 'methyl (S)-(+)-alpha-(o-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-acetate', 'methyl(+)-(s)-alpha-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4h) acetate', 'methyl-(S)-(+)-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-yl)-acetate', '(+)-(S)-(2-Chlorophenyl) (6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid methyl ester', '(+)-(S)-2-(2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetic acid methyl ester', '(S)-METHYL .ALPHA.-(4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-5-YL)-.ALPHA.-(O-CHLOROPHENYL)ACETATE', '(S)-METHYL alpha-(4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-5-YL)-alpha-(O-CHLOROPHENYL)ACETATE', 'Thieno[3,2-c]pyridine-5(4H)-acetic acid, .alpha.-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (.alpha.S)-', 'clopidogrel', 'Clopidogrel', '113665-84-2']	321.059027	3.5097700000000023	positive	mcedrug	pluskal_fda_drugs_5005_J17_id
LDEKQSIMHVQZJK-CAQYMETFSA-N	LDEKQSIMHVQZJK	CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	TENOFOVIR ALAFENAMIDE	['TENOFOVIR ALAFENAMIDE', '379270-37-8', 'GS-7340', 'GS 7340', 'UNII-EL9943AG5J', 'EL9943AG5J', 'GS-734003', '383365-04-6', 'CHEBI:90926', 'Vemlidy', 'L-Alanine, N-((S)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate', 'TAF', '(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate', 'GS7340', '1-METHYLETHYL N-((S)-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)PHENOXYPHOSPHINYL)-L-ALANINATE', 'propan-2-yl (2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate', 'J4414G3BUK', 'Tenofovir Alafenamide [USAN]', 'TFV Alafenamide', 'GS-7339', 'Tenofovir Alafenamide [USAN:INN]', 'L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester', 'N-((R)-(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-L-alanine 1-methylethyl ester', 'propan-2-yl N-((S)-((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)-L-alaninate', 'propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate', 'UNII-J4414G3BUK', 'SCHEMBL3107149', 'CHEMBL2107825', 'GS-7340 Tenofovir alafenamide', 'DTXSID50958941', 'EX-A610', 'GS-7340; Tenofovir alafenamide', 'Tenofovir alafenamide-d5 fumarate', 'LDEKQSIMHVQZJK-CAQYMETFSA-N', 'Tenofovir alafenamide (USAN/INN)', 'TENOFOVIR ALAFENAMIDE [MI]', 'TENOFOVIR ALAFENAMIDE [INN]', 'L-Alanine, N-((R)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'N-[(R)-[[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-L-alanine 1-Methylethyl Ester', 'MFCD23843796', 'AKOS016009341', 'TENOFOVIR ALAFENAMIDE [WHO-DD]', 'CCG-269506', 'CS-3366', 'DB09299', '1ST157798D5', 'NCGC00390564-03', 'NCGC00390564-04', 'AC-29893', 'AS-55942', 'GS-7340?', 'HY-15232', 'NS00073274', 'S7856', 'Tenofovir Alafenamide (Prodrug of tenofovir)', 'D10428', 'EN300-7398411', 'Q22075912', 'Sp-Tenofovir-phosphonamidate, phenyl, L-alanine isopropyl ester', '(S)-Isopropyl 2-((S)-(((R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)(phenoxy)phosphorylamino)propanoate', '9-[(r)-2-[[(s)-[[(s)-1-(isopropoxycarbonyl)ethyl]amino]phenoxyphosphinyl]methoxy]propyl]adenine', 'L-Alanine, Sp-N-[[[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethyl]oxy]methyl]phenoxyphosphinyl]-, isopropyl ester', 'TENOFOVIR ALAFENAMIDE', 'Tenofovir alafenamide', '379270-37-8']	476.193705	1.7014600000000006	both	mcedrug	pluskal_fda_drugs_5005_J17_id
NSQSAUGJQHDYNO-UHFFFAOYSA-N	NSQSAUGJQHDYNO	CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1	CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1	Tazemetostat	"['Tazemetostat', '1403254-99-8', 'EPZ-6438', 'EPZ6438', ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide"", 'Tazemetostat [INN]', 'EPZ 6438', 'E7438', 'E-7438', 'UNII-Q40W93WPE1', 'Tazverik', 'Q40W93WPE1', 'Tazemetostat [USAN]', 'Tazemetostat(EPZ-6438)', 'Tazemetostat (EPZ-6438)', 'N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide', 'MFCD24849415', ""(1,1'-Biphenyl)-3-carboxamide, N-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(4-morpholinylmethyl)-"", ""N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(oxan-4-yl)amino)-4-methyl-4'-((morpholin-4-yl)methyl)(1,1'-biphenyl)-3-carboxamide"", ""N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-4'-[(morpholin-4-yl)methyl]-[1,1'-biphenyl]-3-carboxamide"", 'Tazemetostatum', 'C34H44N4O4', ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-(1,1'-biphenyl)-3-carboxamide"", 'TAZEMETOSTAT [MI]', 'Tazemetostat (USAN/INN)', 'Tazemetostat [USAN:INN]', 'E 7438', 'TAZEMETOSTAT [WHO-DD]', 'GTPL7011', 'CHEMBL3414621', 'SCHEMBL13276848', 'SCHEMBL19325409', 'SCHEMBL22210809', 'EX-A509', 'NSQSAUGJQHDYNO-UHFFFAOYSA-N', 'DTXSID201025831', 'HMS3653O07', 'HMS3747A09', 'BCP07409', 'NSC777109', 'NSC791066', 's7128', 'AKOS026750211', 'CCG-264672', 'CS-1758', 'DB12887', 'NSC-777109', 'NSC-791066', 'SB22955', 'NCGC00381562-01', 'NCGC00381562-10', 'AC-30931', 'AS-55991', 'HY-13803', 'SY040988', 'FT-0700193', 'NS00073293', 'SW220030-1', 'D11444', 'J-690163', 'J-690164', 'Q27088941', 'EPZ-6438; EPZ 6438; E7438; Tazemetostat; E-7438; E 7438', '(R,Z)-1-(1-(1-(ethylsulfonyl)piperidin-4-yl)ethyl)-N-((2-hydroxy-4-methoxy-6-methylpyridin-3-yl)methyl)-2-methyl-1H-indole-3-carbimi dic acid', ""5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide"", ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl) methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide"", ""N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)biphenyl-3-carboxamide"", 'N-[(4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-5-[ethyl(tetrahydropyran-4-yl)amino]-4-methyl-4 inverted exclamation mark -(morpholinomethyl)biphenyl-3-carboxamide', 'Tazemetostat', 'Tazemetostat', '1403254-99-8']"	572.336256	4.545660000000004	both	mcedrug	pluskal_fda_drugs_5005_J17_id
FMHHVULEAZTJMA-UHFFFAOYSA-N	FMHHVULEAZTJMA	Cc1cc2c(o1)c(C)c1oc(=O)cc(C)c1c2	Cc1cc2c(o1)c(C)c1oc(=O)cc(C)c1c2	trioxsalen	"['trioxsalen', '3902-71-4', 'Trioxysalen', 'Trisoralen', 'Trimethylpsoralen', ""4,5',8-Trimethylpsoralen"", ""2',4,8-Trimethylpsoralen"", 'Trioxisaleno', 'Trioxysalene', 'Trioxysalenum', '2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one', 'NSC-71047', 'Elder 8011', ""4,5',8-Trimethylpsoralene"", 'NSC71047', 'Tmp (psoralen)', ""4,8,5'-Trimethylpsoralen"", '7H-Furo[3,2-g][1]benzopyran-7-one, 2,5,9-trimethyl-', '2,5,9-trimethylfuro[3,2-g]chromen-7-one', 'Y6UY8OV51T', '2,5,9-Trimethylfuro[3,2-g]benzopyran-7-one', 'Trioxysalen [INN]', 'TRIOXSALIN', 'DTXSID3023716', 'CHEBI:28329', 'MFCD00005010', 'Trisoralen;Trioxysalen;TMP', '2,5,9-Trimethyl-7H-furo(3,2-g)(1)benzopyran-7-one', '7H-Furo(3,2-g)(1)benzopyran-7-one, 2,5,9-trimethyl-', 'DTXCID403716', 'NCGC00016643-01', 'CAS-3902-71-4', '6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone', 'TRIOXSALEN (USP-RS)', 'TRIOXSALEN [USP-RS]', 'TRIOXYSALEN (MART.)', 'TRIOXYSALEN [MART.]', 'Trioxsalen [USAN]', '2,5,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one', 'TRIOXSALEN (USP IMPURITY)', 'TRIOXSALEN [USP IMPURITY]', 'Trioxisalenum', 'Trioxysalene [INN-French]', 'Trioxysalenum [INN-Latin]', 'Trioxisaleno [INN-Spanish]', 'NSC 71047', ""4,5',8-TRIMETHYLPSORALEN (IARC)"", ""4,5',8-TRIMETHYLPSORALEN [IARC]"", 'LACTONE', '2,5,9-trimethyl-7H-furo(3,2-g)chromen-7-one', 'SR-01000812969', 'Trioxsalen [USAN:USP]', 'EINECS 223-459-0', '2,5,9-Trimethylpsoralen', '4,5,8-Trimethylpsoralen', 'UNII-Y6UY8OV51T', 'antipsoriatic', 'BRN 0221723', 'trioxisalene', 'Trioxalen', 'Trixsalen', 'Trisoralen (TN)', 'Trioxsalen (USP)', 'Prestwick_148', '7-Oxo-2,5,9-Trimethyl-7H-furo(3,2-g)(1)benzopyron', '4,8-Trimethylpsoralen', 'Spectrum_000169', '4,8-Trimethylpsoralene', 'TRIOXSALEN [MI]', ""2',8-Trimethylpsoralen"", 'Trioxysalen (JAN/INN)', '6-Hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid gamma-lactone', 'Prestwick0_000709', 'Prestwick1_000709', 'Prestwick2_000709', 'Prestwick3_000709', 'Spectrum2_001083', 'Spectrum3_001378', 'Spectrum4_000883', 'Spectrum5_001557', 'TRIOXYSALEN [JAN]', 'TRIOXSALEN [VANDF]', 'SCHEMBL1252', 'CHEMBL1475', 'Oprea1_203343', 'BSPBio_000897', 'BSPBio_002936', 'KBioGR_001286', 'KBioSS_000649', 'TRIOXYSALEN [WHO-DD]', '5-19-04-00472 (Beilstein Handbook Reference)', 'MLS001173417', 'DivK1c_000380', 'SPECTRUM1500596', '2,5,9-Trimethyl-7H-furo(3,2-g)benzopyran-7-one', 'SPBio_001126', 'SPBio_002818', 'BPBio1_000987', 'MEGxm0_000462', 'TRIOXSALEN [ORANGE BOOK]', 'ACon0_000603', 'ACon1_000251', 'HMS501C22', 'KBio1_000380', 'KBio2_000649', 'KBio2_003217', 'KBio2_005785', 'KBio3_002156', 'D05AD01', 'D05BA01', 'NINDS_000380', 'HMS1570M19', 'HMS1921I05', 'HMS2092A12', 'HMS2097M19', 'HMS2879M06', 'HMS3714M19', 'Pharmakon1600-01500596', '7H-Furo[3, 2,5,9-trimethyl-', 'HY-B1157', 'Tox21_110541', 'CCG-39937', 'NSC757371', 'AKOS015912601', 'Tox21_110541_1', 'Trioxsalen, >=98% (HPLC), powder', 'CS-4760', 'DB04571', 'KS-5184', 'NSC-757371', 'SDCCGMLS-0066609.P001', 'IDI1_000380', 'NCGC00016643-02', 'NCGC00016643-03', 'NCGC00016643-04', 'NCGC00016643-05', 'NCGC00016643-06', 'NCGC00016643-09', 'NCGC00016643-10', 'NCGC00094804-01', 'NCGC00094804-02', 'NCGC00178384-01', 'NCGC00178384-02', 'NCGC00178384-03', '1ST40159', 'NCI60_038883', 'SMR000538905', 'SBI-0051547.P002', 'FT-0603651', 'NS00015856', 'T2267', 'BENZOFURANACRYLIC ACID,2,7-TRIMETHYL-,', 'C09314', 'D01034', 'EN300-122631', 'T72416', '4,7,9-trimethyl-2H-furo[3,2-g]chromen-2-one', 'AB00052119_09', '2,5,9-trimethyl-7-furo[3,2-g][1]benzopyranone', 'A824380', 'Q854263', '2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one #', 'SR-01000812969-2', 'SR-01000812969-5', 'SR-01000812969-6', 'SR-01000812969-7', '2,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one', 'BRD-K54790157-001-06-4', 'BRD-K54790157-001-10-6', 'Z1544404499', '5-Benzofuranacrylic acid,2,7-trimethyl-, .delta.-lactone', 'Trioxsalen, United States Pharmacopeia (USP) Reference Standard', '5-Benzofuranacrylic acid, 6-hydroxy-.beta.,2,7-trimethyl-, .delta.-lactone', 'trioxsalen', 'Trioxsalen', '3902-71-4']"	228.078644	3.3433800000000025	positive	mcedrug	pluskal_fda_drugs_5005_J17_id
JBKPUQTUERUYQE-UHFFFAOYSA-O	JBKPUQTUERUYQE	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=NO	pralidoxime	['pralidoxime', 'Duodote', 'Atnaa', 'N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine', 'Spectrum_001144', 'Prestwick0_000943', 'Prestwick1_000943', 'Spectrum2_000921', 'Spectrum3_001498', 'Spectrum4_000323', 'CHEMBL1420', 'KBioGR_000665', 'KBioSS_001624', 'DivK1c_000770', 'SPBio_000822', 'SPBio_003065', 'N-methyl-pyridinium-2-aldoxime', 'GTPL4652', 'KBio1_000770', 'KBio2_001624', 'KBio2_004192', 'KBio2_006760', 'KBio3_002615', 'NINDS_000770', '[(1-methyl-1,2-dihydropyridin-2-ylidene)methyl](oxo)azanium', 'Pralidoxime (iodide)', '94-63-3', 'pralidoxime', 'Pralidoxime (iodide)', '94-63-3']	137.070939	0.2644899999999998	positive	mcedrug	pluskal_fda_drugs_5005_J17_id
NOYPYLRCIDNJJB-UHFFFAOYSA-N	NOYPYLRCIDNJJB	COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC	COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC	trimetrexate	['trimetrexate', '52128-35-5', 'CI-898', 'Jb-11', 'Trimetrexatum [INN-Latin]', 'Trimetrexato [INN-Spanish]', 'NSC-249008', 'TMQ', 'NSC 249008', '5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine', 'NSC249008', 'UPN4ITI8T4', 'CHEMBL119', '5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)quinazoline-2,4-diamine', '2,4-Diamino-5-methyl-6-((3,4,5-trimethoxyanilino)methyl)quinazoline', '2,4-Quinazolinediamine, 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-', '5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine', 'Trimetrexato', 'Trimetrexatum', 'Trimetrexate Hydrate', 'JB 11', '2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline', 'HSDB 6545', 'NCGC00161419-02', 'UNII-UPN4ITI8T4', 'Trimetrexate (USAN/INN)', 'Trimetrexate [USAN:INN:BAN]', '5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine', '5-Methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-2,4-quinazolinediamine', '251301-18-5', 'TRIMETREXATE [MI]', 'TRIMETREXATE [INN]', 'TRIMETREXATE [HSDB]', 'TRIMETREXATE [USAN]', 'SCHEMBL3983', 'TRIMETREXATE [VANDF]', 'BIDD:GT0129', 'TRIMETREXATE [WHO-DD]', 'CHEBI:9737', 'GTPL7613', 'DTXSID3023714', 'BDBM18268', 'NOYPYLRCIDNJJB-UHFFFAOYSA-N', 'BCP15515', '2,4-Quinazolinediamine,5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-', '6-[((3,4,5-Trimethoxyphenyl)amino)methyl]-5-methyl-2,4-quinazolinediamine', 'AKOS030257627', 'DB01157', '5-methyl-6-({[3,4,5-tris(methyloxy)phenyl]amino}methyl)quinazoline-2,4-diamine', 'NCGC00161419-01', 'NCGC00161419-03', 'NCGC00161419-04', '72828-03-6', 'HY-10373', 'MS-25931', 'FT-0649497', 'NS00068348', 'D06238', 'F85148', 'EN300-7481403', 'A913386', 'Q7842225', '2, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-', '2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyphenylamino)methyl]quinazoline', 'trimetrexate', 'Trimetrexate', '52128-35-5']	369.18009	-0.3263799999999981	both	mcedrug	pluskal_fda_drugs_5005_J17_id
ANMLJLFWUCQGKZ-UHFFFAOYSA-N	ANMLJLFWUCQGKZ	O=C1OC(OC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nccc2)c2ccccc12	O=C1OC(OC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nccc2)c2ccccc12	Talniflumate	"['Talniflumate', '66898-62-2', 'Somalgen', 'Lomucin', 'Talniflumato', 'BA 7602-06', 'Ba-7602-06', 'Phthalidyl 2-(3-trifluoromethylanilino)nicotinate', 'BA7602-06; Somalgen', 'JFK78S0U9S', 'DTXSID3046740', '[(1R)-3-oxo-1H-2-benzofuran-1-yl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate', '3-Phthalidyl ester of 2-((3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylic acid', 'NCGC00167754-01', '3-Ftalidilico del acido 2-((3-(trifluormetil)fenil)amino)-3-piridincarboxilico', '2-[[3-(Trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid 1,3-dihydro-3-oxo-1-isobenzofuranyl ester', 'DTXCID1026740', 'Talniflumatum', 'Talniflumate [USAN:INN]', 'Talniflumatum [INN-Latin]', '3-Oxo-1,3-dihydroisobenzofuran-1-yl 2-((3-(trifluoromethyl)phenyl)amino)nicotinate', 'Talniflumato [INN-Spanish]', '3-Pyridinecarboxylic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 1,3-dihydro-3-oxo-1-isobenzofuranyl ester', 'CAS-66898-62-2', 'UNII-JFK78S0U9S', 'BRN 0503261', 'Somalgen (TN)', '3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 1,3-dihydro-3-oxo-1-isobenzofuranyl ester', 'Phthalidyl 2-(alpha,alpha,alpha-trifluoro-m-toluidino)nicotinate', 'TALNIFLUMATE [MI]', 'Talniflumate (USAN/INN)', 'TALNIFLUMATE [INN]', '2-(alpha,alpha,alpha-Trifluoro-m-toluidino)nicotinic acid phthalidyl ester', 'TALNIFLUMATE [USAN]', '(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate', '3-Ftalidilico del acido 2-((3-(trifluormetil)fenil)amino)-3-piridincarboxilico [Spanish]', 'SCHEMBL23691', 'TALNIFLUMATE [MART.]', 'TALNIFLUMATE [WHO-DD]', 'CHEMBL1081506', 'CHEBI:91991', 'HMS3269M13', 'HMS3413D19', 'HMS3677D19', 'MSI-1995', 'Phthalidyl 2-(alpha,alpha,alpha,-trifluoro-m-toluidino)nicotinate', 'Tox21_112584', 'MFCD00866135', 's6439', 'AKOS015895754', 'Tox21_112584_1', 'DB09295', 'KS-5130', 'NICOTINIC ACID, 2-(alpha,alpha,alpha-TRIFLUORO-m-TOLUIDINO)-, PHTHALIDYL ESTER', 'NCGC00167754-02', 'AC-14144', 'HY-103370', 'CS-0027765', 'FT-0630769', 'T3101', 'D02701', 'T72807', 'A835581', 'BRD-A98378129-001-01-4', 'Q22075910', ""phthalidyl 2-(3'-trifluormethylanilino)-pyridin-3-carboxylate"", 'phthalidyl 2-(3-trifluoromethylanilino)-3-pyridinecarboxylate', 'Phthalidyl 2-(.alpha.,.alpha.,.alpha.-trifluoro-m-toluidino)nicotinate', '2-(.alpha.,.alpha.,.alpha.-Trifluoro-m-toluidino)nicotinic acid phthalidyl ester', '3-oxo-1,3-dihydroisobenzofuran-1-yl 2-(3-(trifluoromethyl)phenylamino)nicotinate', 'Nicotinic acid, 2-(.alpha.,.alpha.,.alpha.-trifluoro-m-toluidino)-, phthalidyl ester', '(3-oxo-1H-isobenzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate;Talniflumate', '2-[[3-(Trifluoromethyl)phenyl]amino]-1,3-dihydro-3-oxo-1-isobenzofuranyl 3-pyridinecarboxylic acid ester', '2-[3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid (3-oxo-1H-isobenzofuran-1-yl) ester', 'Talniflumate', 'Talniflumate', '66898-62-2']"	414.082742	3.889940000000002	positive	mcedrug	pluskal_fda_drugs_5005_J17_id
XAUDJQYHKZQPEU-KVQBGUIXSA-N	XAUDJQYHKZQPEU	Nc1nc(=O)n(C2CC(O)C(CO)O2)cn1	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1	Decitabine	"['Decitabine', ""5-Aza-2'-deoxycytidine"", '2353-33-5', 'Dacogen', ""2'-Deoxy-5-azacytidine"", '5-Azadeoxycytidine', 'AzadC', '5-aza-CdR', '5-aza-dC', 'Dezocitidine', '5-Aza-deoxycytidine', '5-AZAdC', '2-deoxyazacytidine', 'Dac', 'NSC 127716', '4-amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one', '2-Desoxy-5-azacytidine', 'NSC-127716', 'CCRIS 8227', 'DTXSID7030432', 'UNII-776B62CQ27', 'CHEBI:50131', '5A2dc', '4-Amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-s-triazin-2(1H)-one', '5-aza-2-deoxycytidine', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one', 'EINECS 219-089-4', 'MFCD00043011', '776B62CQ27', 'BRN 0617982', 'JNJ 30979754', 'JNJ-30979754', '4-Amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one', 'MLS001332587', 'ASTX-727', 'DTXCID5010432', 'INQOVI COMPONENT DECITABINE', 'ASTX727 COMPONENT DECITABINE', 'DECITABINE COMPONENT OF INQOVI', 'ASTX-727 COMPONENT DECITABINE', 'SMR000857076', 'DECITABINE (MART.)', 'DECITABINE [MART.]', '4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one', '4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one', '1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-', 'Alpha-Decitibine', 'AzadC compound', 'NSC127716', 'Compound, AzadC', 's-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-', '5 Azadeoxycytidine', '5AzadC', 'Dacogen (TN)', 'CAS-2353-33-5', ""5-Aza-2'-deoxy Cytidine"", 'C8H12N4O4', 'NCGC_5ADOC', ""2' Deoxy 5 azacytidine"", ""5 Aza 2' deoxycytidine"", 'Decitabine (USAN/INN)', 'decitabinum', 'Decitabina', 'Decitabine [USAN:INN:BAN]', ""5-Aza-2'-deoxycytidine;NSC 127716"", 'NCGC00166088-01', 'Decitabine- Bio-X', 'deoxy-5-azacytidine', 'Decitabine, Free Base', 'DECITABINE [MI]', 'DECITABINE [INN]', ""2'-desoxy-5-azacytidine"", 'DECITABINE [USAN]', 'DECITABINE [VANDF]', 'MolMap_000063', 'E-7373', 'SCHEMBL4006', 'DECITABINE [WHO-DD]', 'MLS001332588', 'MLS006010136', 'cid_451668', 'GTPL6805', 'CHEMBL1201129', 'DECITABINE [ORANGE BOOK]', 'BDBM96274', 'EX-A961', 'L01BC08', 'XAUDJQYHKZQPEU-KVQBGUIXSA-N', 'HMS2235O03', 'HMS3413L07', 'HMS3677L07', '105597-46-4', '22432-95-7', 'AMY33354', 'BCP02870', 'HY-A0004', ""5-Aza-2'-deoxycytidine, >=97%"", 'Tox21_112311', '4-Amino-1-(2-deoxy-beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one', 'HB1356', 's1200', ""5-aza-2'-deoxycytidine (Decitabine)"", '4-Amino-1-(2-deoxy-?-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one', 'AKOS015895047', 'Inqovi  (decitabine +  cedazuridine)', 'Tox21_112311_1', 'AC-1135', 'BCP9000593', 'CCG-208143', 'CS-0372', 'DB01262', '1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-', 'ASTX727 (decitabine +  cedazuridine)', 'Decitabine (NSC127716; 5AZA-CdR)', 'NCGC00166088-02', 'NCGC00166088-05', 'AS-17558', 'BA164359', 'BCP0726000271', 'SW218076-2', 'D03665', 'EN300-269341', '5-Aza-2 inverted exclamation marka-deoxycytidine', 'AB00918337-07', 'AB00918337_08', 'SR-01000838879', 'J-700084', 'Q1181878', 'SR-01000838879-4', 'Z2467077030', 'decitabine (2 inverted exclamation marka-deoxy-5-azacytidine).cd', '1,3, 5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy--D-erythro-pentofuranosyl)-', '4-AMINO-1-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-S-TRIAZIN-2(1H)-ONE', '4-Amino-1-(2-deoxy-beta-D-erythro-pento furanosyl)-1,3,5-triazin-2(1H)-one', 'Decitabine', 'Decitabine', '2353-33-5']"	228.085855	-1.6195200000000003	both	mcedrug	pluskal_fda_drugs_5005_J18_id
LDEKQSIMHVQZJK-CAQYMETFSA-N	LDEKQSIMHVQZJK	CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1	TENOFOVIR ALAFENAMIDE	['TENOFOVIR ALAFENAMIDE', '379270-37-8', 'GS-7340', 'GS 7340', 'UNII-EL9943AG5J', 'EL9943AG5J', 'GS-734003', '383365-04-6', 'CHEBI:90926', 'Vemlidy', 'L-Alanine, N-((S)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate', 'TAF', '(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate', 'GS7340', '1-METHYLETHYL N-((S)-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)PHENOXYPHOSPHINYL)-L-ALANINATE', 'propan-2-yl (2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate', 'J4414G3BUK', 'Tenofovir Alafenamide [USAN]', 'TFV Alafenamide', 'GS-7339', 'Tenofovir Alafenamide [USAN:INN]', 'L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester', 'N-((R)-(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-L-alanine 1-methylethyl ester', 'propan-2-yl N-((S)-((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)-L-alaninate', 'propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate', 'UNII-J4414G3BUK', 'SCHEMBL3107149', 'CHEMBL2107825', 'GS-7340 Tenofovir alafenamide', 'DTXSID50958941', 'EX-A610', 'GS-7340; Tenofovir alafenamide', 'Tenofovir alafenamide-d5 fumarate', 'LDEKQSIMHVQZJK-CAQYMETFSA-N', 'Tenofovir alafenamide (USAN/INN)', 'TENOFOVIR ALAFENAMIDE [MI]', 'TENOFOVIR ALAFENAMIDE [INN]', 'L-Alanine, N-((R)-(((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)phenoxyphosphinyl)-, 1-methylethyl ester', 'N-[(R)-[[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-L-alanine 1-Methylethyl Ester', 'MFCD23843796', 'AKOS016009341', 'TENOFOVIR ALAFENAMIDE [WHO-DD]', 'CCG-269506', 'CS-3366', 'DB09299', '1ST157798D5', 'NCGC00390564-03', 'NCGC00390564-04', 'AC-29893', 'AS-55942', 'GS-7340?', 'HY-15232', 'NS00073274', 'S7856', 'Tenofovir Alafenamide (Prodrug of tenofovir)', 'D10428', 'EN300-7398411', 'Q22075912', 'Sp-Tenofovir-phosphonamidate, phenyl, L-alanine isopropyl ester', '(S)-Isopropyl 2-((S)-(((R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methyl)(phenoxy)phosphorylamino)propanoate', '9-[(r)-2-[[(s)-[[(s)-1-(isopropoxycarbonyl)ethyl]amino]phenoxyphosphinyl]methoxy]propyl]adenine', 'L-Alanine, Sp-N-[[[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethyl]oxy]methyl]phenoxyphosphinyl]-, isopropyl ester', 'Tenofovir alafenamide fumarate', '379270-38-9', 'TENOFOVIR ALAFENAMIDE', 'Tenofovir alafenamide fumarate', '379270-38-9']	476.193705	1.7014600000000006	both	mcedrug	pluskal_fda_drugs_5005_J18_id
YGSDEFSMJLZEOE-UHFFFAOYSA-N	YGSDEFSMJLZEOE	O=C(O)c1ccccc1O	O=C(O)c1ccccc1O	salicylic acid	"['salicylic acid', '2-Hydroxybenzoic acid', '69-72-7', 'o-hydroxybenzoic acid', '2-Carboxyphenol', 'o-Carboxyphenol', 'Rutranex', 'Salonil', 'Retarder W', 'Duoplant', 'Keralyt', 'Psoriacid-S-stift', 'Freezone', 'Saligel', 'Ionil', 'Salicylic acid soap', 'Stri-Dex', 'Verrugon', 'Salicylic acid collodion', 'Benzoic acid, 2-hydroxy-', 'Acidum salicylicum', 'Trans-Ver-Sal', '2-Hydroxybenzenecarboxylic acid', 'Phenol-2-carboxylic acid', 'Orthohydroxybenzoic acid', 'Salicyclic acid', 'Acido salicilico', 'Kyselina salicylova', 'Salicylic acid, tech.', 'Duofilm', 'Ionil-Plus', ""Dr. Scholl's callus removers"", 'Clear away wart remover', 'Duofil wart remover', 'Domerine', 'Occlusal', 'Sebucare', 'Sebulex', 'Mediplast pads', 'Akurza Lotion', 'Hydrisalic Gel', 'Kyselina 2-hydroxybenzoova', 'Akurza Cream', 'Ionil plus', 'Salex Lotion', 'Salex Cream', 'DuoPlant Gel', 'Caswell No. 731', ""Dr. Scholl's corn removers"", 'Kyselina salicylova [Czech]', 'salicylicum acidum', 'DHS Sal Shampoo', 'P&S Shampoo', ""Dr. Scholl's wart remover kit"", 'Durasal', 'Acido salicilico [Italian]', 'NSC 180', 'Advanced pain relief corn removers', 'Acido o-idrossibenzoico', '2-hydroxy-benzoic acid', 'Kyselina 2-hydroxybenzoova [Czech]', 'Benzoic acid, hydroxy-', 'Advanced pain relief callus removers', 'CCRIS 6714', 'HSDB 672', 'Acido o-idrossibenzoico [Italian]', 'AI3-02407', 'Propa pH Peel-Off Acne Mask', 'Salicylic acid & Sulfur Soap', 'EPA Pesticide Chemical Code 076602', 'Anti-blemish', 'CHEBI:16914', 'BRN 0774890', 'NSC-180', 'UNII-O414PZ4LPZ', 'EINECS 200-712-3', 'O414PZ4LPZ', 'MFCD00002439', 'DTXSID7026368', 'FEMA NO. 3985', 'Bazuka Extra Strength Gel', 'CHEMBL424', 'Salicylic acid [USP:JAN]', 'MLS000069653', 'DTXCID206368', 'NSC180', '29656-58-4', 'K 537', 'EC 200-712-3', 'ATA fraction 10, ammonium salt', 'NCGC00159447-05', 'SMR000059163', 'Acid, Salicylic', 'ortho-Hydroxybenzoic Acid', 'Salicylic acid (USP:JAN)', 'SALICYLIC ACID (USP)', 'SALICYLIC ACID [USP]', 'o Hydroxybenzoic Acid', 'SALICYLIC ACID (MART.)', 'SALICYLIC ACID [MART.]', 'SALICYLIC ACID (USP-RS)', 'Salicylic acid [USAN:JAN]', 'SALICYLIC ACID [USP-RS]', '2 Hydroxybenzoic Acid', 'Acid, o-Hydroxybenzoic', 'Acid, 2-Hydroxybenzoic', 'ortho Hydroxybenzoic Acid', 'SALICYLIC ACID (EP IMPURITY)', 'SALICYLIC ACID [EP IMPURITY]', 'SALICYLIC ACID (EP MONOGRAPH)', 'SALICYLIC ACID [EP MONOGRAPH]', 'Acid, ortho-Hydroxybenzoic', 'SALICYLIC ACID (USP MONOGRAPH)', 'SALICYLIC ACID [USP MONOGRAPH]', 'CAS-69-72-7', 'LAMIVUDINE IMPURITY C (EP IMPURITY)', 'LAMIVUDINE IMPURITY C [EP IMPURITY]', 'MESALAZINE IMPURITY H (EP IMPURITY)', 'MESALAZINE IMPURITY H [EP IMPURITY]', 'NSC629474', 'phenol derivative, 7', 'Salicylic acid (TN)', 'SULFASALAZINE IMPURITY H (EP IMPURITY)', 'SULFASALAZINE IMPURITY H [EP IMPURITY]', 'ACETYLSALICYLIC ACID IMPURITY C (EP IMPURITY)', 'ACETYLSALICYLIC ACID IMPURITY C [EP IMPURITY]', 'liquid', 'Aftaseptic', 'Azurechelin', 'Klearactil', 'Neutrogena', 'Quitacallos', 'Trulyclear', 'Acneclir', 'Acneworx', 'Acnisal', 'Bioarpil', 'Blemfree', 'Dermoneen', 'Jinhancho', 'Kingskin', 'Mediplast', 'Noxzema', 'Nusaderm', 'pHisoderm', 'Psoracare', 'Salicylic acid (6CI,8CI)', 'Stridex', 'StridexMaximum', 'Veraciti', 'Verruguin', 'Virasal', 'Acneen', 'ClearSynergy', 'salicylic gel', 'salicylic-acid', 'Salvax', 'StrataClear', 'ApotheCare', 'Biore', 'Blackhead scrub', 'CornStick', 'Neora', 'Salex', 'Scalp', 'Toner', 'WartStick', 'Zapne', 'BioSebMousse', 'Blemish serum', 'GlyCylic', 'RayaSal', 'SaliSkin', 'StridexEssential', 'StridexSensitive', 'YourGoodSkin', 'Acne Cleansing', 'Acne Reparatif', 'BioSeb', 'Callus Removers', 'Cleansing Wipes', 'Clearasil Ultra', 'Clearing Tonic', 'Daily Cleansing', 'Dermaclear Mask', 'Dermaclear Pads', 'Facial Cleanser', 'Hasol Intensive', 'Medicated Wash', 'Narasoo Healing', 'Preparing Tonic', 'Prosoria Scalp', 'Psoriasis Cream', 'SaliCo', 'Salicylic Acide', 'Salicylic Aclid', 'Salicyllic Acid', 'Acnezzol Base', 'Ala-septic', 'Anti Dandruff', 'Balancing Act', 'Clearprep Fx', 'Corn Removers', 'Equate Beauty', 'Glycare Acne', 'Paulas Choice', 'Quick Action', 'Scalp Revival', 'Scantily Pad', 'SeboRaserShampoo', 'Soft Services', 'Wart Removers', 'Anti-acne', 'Acne Cream', 'Acne Drying', 'Acne Prone', 'Acne Scrub', 'Acne Toner', 'Acne Wipes', 'Body Spray', 'Broda Acne', 'Clarifying Toner', 'Clear Skin', 'Dandruff Shampoo', 'Dermaclear Serum', 'Dial AcneAcne', 'Foaming Cleanser', 'Liva Clean', 'SaliSkin Wash', 'Spot Check', 'clear days ahead', 'Roothouse EnCore', 'Acne Wash', 'Acni Spot', 'Bensal Hp', 'Body Wash', 'Obeo Hair', 'Solva-Ker', 'Ultrasal-ER', 'Angryhead Premium', 'Blemish Vanishing', 'Bye-Bye Pimples', 'Clear Acne Body', 'Nixoderm Unguento', 'Nizoral Psoriasis', 'Pro Clear Serum', 'Skin Rescue Set', 'Skincoach CLEAN', 'Spotless Cleanser', 'Stridex Essential', 'Acne Body Wash', 'ACNE Moisturizer', 'Acne WashKissable', 'Broda Acne Spa', 'Elf Zit Zapper', 'Let Me Clarify', 'Peace Out Acne', 'Pro Clear Foam', 'Wart Remover set', 'WartStick Plantar', 'Acne Shave Cream', 'Acne Toner Serum', 'Clear Pore Serum', 'Clear Up Prep', 'Cvs Scalp Relief', 'Gel Corn Remover', 'Perfect Me Serum', 'Salicylic acid rs', 'Wart Remover Gel', 'Atrix System 1', 'Clearing Mattifier', 'Dhs Sal', 'Itch No More', 'Overnight Clearing', 'purity made simple', 'Yat Tip Xiao', '2%Salicylic Acid', 'Acne Relief Cream', 'AntiDandruffShampoo', 'Cln Acne Cleanser', 'Foaming acne scrub', 'NAS Toner', 'Oily Sk Cleansing', 'Salicylic acid gel', 'Solv X', 'Wart Remover Pads', 'Yat Tip Tor', 'Evening Moisturizer', 'Kenkoderm Psoriasis', 'Acne Face Cleanser', 'Acne Treatment Gel', 'All Acne Treatment', 'Asepxia Acne Wipes', 'Assured Acne Cream', 'Clear Up Cleansing', 'Clearing Skin Wash', 'DayTime Moisturizer', 'Gel Callus Remover', 'Narasoo Hair Tonic', 'OKAY Body Wash', 'OKAY Facial Wash', 'Ouai Anti-Dandruff', 'Skin Clearify Mask', 'WartrolWart Remover', 'Hope In A Bottle', 'AHA/BHA Swipes', 'HairSanity Step 2', 'MG217 Psoriasis', 'Salic-2', '2% Salicylic acid', '3 in 1 Cleanser', 'Acne Cleansing Pads', 'Acne TonerBiolements', 'Acne Treatment Pads', 'Blemish Control Bar', 'Body Acne Treatment', 'Charcoal Acne Scrub', 'Clear Cell Cleanser', 'Exfoliating Cleanser', 'Four Season Essence', 'hydroxy-benzoic acid', 'Liquid Wart Remover', 'Medicated Acne Pads', 'Miracle Rash Repair', 'NatriaAcne Treatment', 'OKAY Facial Scrub', 'OKAY Facial Serum', 'OKAY Facial Toner', 'OXY Cleansing Pads', 'Purifying Clay Mask', 'Salicylic Acid Swab', 'Salicylic Acid Wash', 'ScalpCV68', 'Skin Renewing Cream', 'St. Ives', 'Therapeutic Hydrogel', 'Wart Remover Liquid', 'Keralyt3 PERCENT', 'PCA Gel', 'Salicylic Acid 2%', 'Salicylic Acid 3%', 'Salisylic Acid 1%', 'CMC_13852', 'Daily Face WashCVS', 'Fostex (Salt/Mix)', 'Pernox (Salt/Mix)', 'SA Foaming Cleanser', 'Spot On Acne Patch', 'Up and UpAcne Wash', 'Acne Cleansing Wipes', 'Antiac Acne Clearing', 'Atrix Acne Treatment', 'Creamy Foam Cleanser', 'Damoae Therapy Tonic', 'Duofilm Wart Remover', 'Foaming CleanserJafra', 'Mattifying TonicJafra', 'MOSCO', 'NeovaBreakout Control', 'NoxzemaANTIBLEMISH', 'Plantar Wart Remover', 'Salicylic Acid Cream', 'Salicylic Acid Serum', 'Shiseido Ibuki Multi', 'SOMXL', 'SORARESAL', 'WARTICIDE', 'XALIX', 'Nusaderm MEDICATED', 'Phenol-2-carboxylate', 'Anti-blemish Cleanser', 'Dry Skin Relief Bar', 'Duofilm (Salt/Mix)', 'Oily Sk Balancing I', 'RE-fresh Scalp Care', 'Salicylic Acid,(S)', 'Sebulex (Salt/Mix)', '2-hydroxobenzoic acid', 'Acne Care Moisturizer', 'Acne Clarifying Cream', 'Acne Face Moisturizer', 'Better BraidsMedicated', 'Clearasil Daily Clear', 'Equate Cleansing Pads', 'GMC MEDICAL Acne', 'Healthy Skin Cleanser', 'Home Health Psoriasis', 'Liquid Callus Remover', 'Medicated Acne Shower', 'Pharma Clear Cleanser', 'Plantar Wart Removers', 'Sebum Clearing Masque', 'Ultra Clear Treatment', 'Zitlox Salicylic Acne', '0.5%Salicylic Acid', 'Acne treatment daytime', 'Aspire Treat So Deep', 'Deep Pore Acne Scrub', 'Domerine (Salt/Mix)', 'FRONTMAN FADE', 'LEAHUE MADHUCA', 'Nu Skin Clear Action', 'Peace Out Acne Serum', 'SALICLYLIC ACID', 'SALICYLIC WASH', 'Salisylic Acid 17%', 'Sebucare (Salt/Mix)', 'UFORIC Wart Remover', 'Viper Acne Body Wash', 'Wart Remover Gel Pen', '2-Hydroxybenzoate, I', 'Anti-blemish Concealer', 'BHA CLEANSER', 'DG BODYTONIC', 'ORIPAN GOLD', 'Acne Shave Moisturizer', 'Acne Topical Treatment', 'Acne-Pimple Medication', 'AsepxiaFacial cleansing', 'Atrix Clarifying Toner', 'Dandruff Reliefdaylogic', 'Denorex Extra Strength', 'Dermala Acne Treatment', 'Drs. ACNE CLEAR', 'Epionce Purifying Wash', 'Glytone Acne Treatment', 'Medicated Corn Remover', 'Medicated Wart Remover', 'Neutrogena Rapid Clear', 'o-hydroxy benzoic acid', 'Pacifica Bacne Warrior', 'Psoriasis Relief Cream', 'Salicylic Acid Reagent', 'Skin Clearify Cleanser', 'STOP SPOT', 'Thatzit Acne Treatment', 'Treatonic Wart Remover', 'Verrustat Wart Remover', 'Walgreens Corn Remover', 'Aspire Scrub So Clean', 'Derma Pella Acne Care', 'MARK.Break Out Plan', 'One Step Corn Remover', 'One Step Wart Remover', 'One-Step Corn Remover', 'One-Step Wart Remover', 'Resurfacing acne swipes', 'RETINOL CLEARING', 'Wart Remover Gel Tube', '2-hydroxy benzoic acid', 'Acne Advanced Cleansing', 'Arctiva Psoriasis Cream', 'BUTT AND THIGHS', 'Cure-aid Corn Plasters', 'Cvs Psoriasis Medicated', 'Dr. Pelo Scalp Tonic', 'Ephiderm Spot Treatment', 'Gly-Sal 2-2 Pads', 'Gly-Sal 5-2 Pads', 'Medicated Apricot Scrub', 'Meijer Foaming Cleanser', 'Moderate Acne Treatment', 'salicylic acid 2% gel', 'Salicylic Acid Cleanser', 'Spectrum_000948', 'START SO FRESH', 'Stridex Naturally Clear', 'WARTRIN Wart Remover', 'Acne Control Body Wash', 'Acne Defense Face Wash', 'Acne Fighting Spot Gel', 'Acne Lab Foam Cleanser', 'Acne Warrior Body Wash', 'AGE Bright Spot Fader', 'Asepxia Scrub Acne Bar', 'Clear Gel Corn Remover', 'Dr. Karrs Acne-statin', 'ID ANTI ACNE', 'NeoraComplexion Clearing', 'Nuvileo Acne Face Wash', 'One Step Wart Removers', 'Proactiv Acne Body Bar', 'STRIDEXNaturally Clear', 'ANABIOSE PURIHEAL', 'DT Exfoliating Cleanser', 'Salicylic Acid (1%)', 'Salicylic Acid 0.5%', 'Salicylic Acid 1.5%', 'Salicylic Acid 2.0%', 'Salicylic Acid 3.0%', 'Salicylic Acid 5.9%', 'SINSIN CORN BAND', 'ZENOTRI Scalp Essence', 'Acne and Blemish Target', 'ClearasilUltra 5 in 1', 'Corn and Callus Remover', 'CYTOKINE 8', 'Even and Clear Cleanser', 'Micropoint for Blemishes', 'Opera_ID_582', 'reagent grade,99.5%', 'SA Acne Spot Treatment', 'SuffusionSA Ear Cleaner', 'WARTOVIR Wart Remover', 'Acne Clarifying Cleanser', 'Acne Correcting Cleanser', 'Acne Warrior Body Scrub', 'Amazon Basics Acne Wash', 'Anti acne cotton tablets', 'Atopalm Acne Controlling', 'Atrix Antibacterial Wash', 'BHA CLEANSER2%', 'Blackhead Cleaning Scrub', 'Blackhead Clearing Scrub', 'Blackhead Clearing Scrug', 'Cvs Acne Spot Treatment', 'Deep Cleaning Astringent', 'DermaClear BHA Cleanser', 'Dermatouch Acnecare Pads', 'Dhc Salicylic Acne Wash', 'Medibac Clearing Complex', 'Nexiclear Acne Treatment', 'Pharma Clear Moisturizer', 'Proactiv Acne Body Wash', 'Sebobalance Spot Control', 'Thera Wise Natural Acne', 'BioreCharcoal Acne Scrub', 'CLEAN GETAWAY BAG', 'DHS SAL4 oz.', 'Dr. Lift Acne Cleanser', 'Dr. Pelo Scalp-Shampoo', 'Dr.zium All Clear Spot', 'GM COLLIN PURACNE', 'LaboFlex Acne Spot Care', 'ORIPAN GOLD 80g', 'Ac Out Spot Stop Serum', 'DONT BE SHY ACNE', 'Gly-Sal 10-2 Pads', 'Peace Out Acne Day Dot', 'Salicylic acid 0.19%', 'Acne Clear Body Cleanser', 'Acne Solutions Clarifying', 'Acne Wash Daily Cleanser', 'Activ O2 Acne Treatment', 'Active Clear Facial Wash', 'AMINO EX500mL', 'Asepxia Neutral Acne Bar', 'Aspire Cleanser So Fresh', 'Callus Removal Foot Pack', 'CeraSootheSA Ear Cleaner', 'Clarifying Pressed Powder', 'Clear Acne Face Cleanser', 'Clear Away Wart Removers', 'Cvs Clarifying Body Wash', 'Egg micro needle soothing', 'Enfuselle Acne Clarifying', 'Eradikate Mattifying Acne', 'In the Clear Acne Serum', 'Liquid Wart Corn Remover', 'Liquid Wart Remover Mask', 'Medicated Callus Removers', 'Neutralyze Clearing Serum', 'Proactiv Clarifying Night', 'Psoriasis Treatment Cream', 'Salicylic acid ACS grade', 'Skin Clearify Moisturizer', 'Stay Pure Acne Treatment', 'Terrasil Wart RemovalMAX', 'Ultimate Daily Face Wash', 'Ultra Thin Corn Removers', '28.5% Salicylic Acid', 'CBDMEDIC Acne Treatment', 'ID CLARIFYING BODY', 'PAPIS CREAMS Psoriasis', 'Paulas ChoiceAnti-Redness', 'PsoCleerAdvanced Psoriasis', 'Salicylic Acid 2.00%', 'WLN: QVR BQ', 'Anti-blemish Matte Primer', 'Benzoic acid, o-hydroxy-', 'Salicylic Acid 6 Percent', 'Salicylic Acid Serum 2%', 'Asepxia Charcoal Acne Bar', 'BiorePore Unclogging Scrub', 'Bodewell Psoriasis Calming', 'Carahen hair-loss recovery', 'Clear Acne Spot Treatment', 'Clear Corn Remover Strips', 'Clear Wart Remover Strips', 'Cvs Pore Unclogging Scrub', 'Exuviance Daily Acne Peel', 'InstaNatural Acne Cleanser', 'Killa Acne Extra Strength', 'Micro Exfoliating Cleanser', 'PREP Everyday Clear Acne', 'Resurfacing Treatment Pads', 'Samsali Wart Remover Pads', 'Skin Restoring Acne Serum', 'Skinlycious Glow Exfoliant', 'Soft ServicesClearing Mist', 'ThatZit Acne TreatmentMAX', 'Verucide Physician Formula', 'Zapzyt Acne Wash Cleanser', '2-Hydroxybenzenecarboxylate', '3-1 Acne Treatment Pads', 'ACNE TREATMENTMEIJER', 'CLARIFYING TONER2%', 'Compound W One Step Pads', 'NATUREPLEX PSORIASIS', 'ORIPAN GOLD 100g', 'RENEWALANTI-DANDRUFF', 'SANNUO WART REMOVER', 'Acne Control Apricot Scrub', 'Acne Fighting Putty Primer', 'AGE Bright Clearing Serum', 'Asepxia Softening Acne Bar', 'Basic Essentials Astringent', 'Blemish Control Basics Kit', 'bmse000252', 'Bodewell Psoriasis Soothing', 'C6H4(OH)COOH', 'Clear Reflection Complexion', 'Epitope ID:124929', 'Evenly Plus Psoriasis care', 'Extra Thick Callus Remover', 'Granex Foam Acne Treatment', 'Hair Green Mugungjin Tonic', 'HYR Facial and Body Acne', 'Incredibly Clear Acne Spot', 'Leader Therapeutic Dandruff', 'Oily Sk Specific Solutions', 'OXY 3 in 1 Acne Pads', 'Personal Care Acne Control', 'Retarder SAX (Salt/Mix)', 'UPCMLD-DP126', 'Walgreens Acne Control Gel', 'YourGoodSkinAnti-Acne Base', 'BioelementsActive Astringent', 'BioelementsSpotless Cleanser', 'CLEAN FOLLICLE TONIC', 'Compound WLiquid-First Aid', 'DermarestPsoriasis Medicated', 'Emergency Zit TreatmentAcne', 'EQUATE ANTI DANDRUFF', 'LEAHUE MADHUCA TONIC', 'One-Step Wart Remover Tan', 'RITE AID RENEWALACNE', 'Salicylic acid cotton sheet', 'Spotless CleanserBioelements', 'Up and UpDeep Clean Toner', 'Asd 3-IN-1', 'Kleer-plex Penetrating Acne', 'NUTRIXYLANTI-DANDRUFF', 'SCHEMBL1967', 'YourGoodSkinCalming Cleanser', 'Acne Care Charcoal Cleanser', 'Acne Defense Spot Treatment', 'Acne Spot TreatmentWalgreens', 'Anti Acne Calming Corrector', 'ARCA Regeneration Head Spa', 'Avalon Organics Antidandruff', 'BioreDaily Detox Acne Toner', 'Clear Acne Face Moisturizer', 'Clear Blemish TreatmentJafra', 'DermaD Psoriasis Therapeutic', 'Dermatouch Acnecare Cleanser', 'Differin Acne Clearing Body', 'Extra Thick Callus Removers', 'Glytone Acne Clearing Toner', 'Gold Mountain Beauty Drying', 'Hydrogel Clear Wart Remover', 'Meijer Clarifying Body Wash', 'Multi Vitamin Acne Clearing', 'PanOxyl Clarifying Exfoliant', 'Pharma Clear Acne Treatment', 'Prosoria Psoriasis Treatment', 'Salicylic Acid Acne Patches', 'Salicylic Acid Wart Remover', 'Shaant Hydrating Body Scrub', 'TonicAcne Clearing Treatment', 'TRIDERMA Psoriasis Control', 'Xtracare Dandruff Hair Wash', '365 Anti Dandruff Shampoo', 'ADVANCED ACNE THERAPY', 'bhs beautiful hair and scalp', 'DR. IASO AC BOOSTER', 'KROGERDAILY FACE WASH', 'NAS Targeted Spot Treatment', 'Neutrogena T/sal Therapeutic', 'Puripatch for Acne Treatment', 'SALICYLIC ACID [MI]', 'X OUT CLEANSING BODY', 'Acne Control Acne Body Wash', 'Actiogen Acne Dots Treatment', 'Advanced Acne Spot Treatment', 'Angryhead Premium Hair Tonic', 'AntiDandruffShampooConditioner', 'Asepxia Liquid Acne Cleanser', 'Bosye Benefiting Hair Lotion', 'Clear-N-Smooth Anti-Blemish', 'Clearasil Ultra Rapid Action', 'Corn and Callus Remover Kit', 'Cvs Triple Action Astringent', 'Dermesse Pad Treatment 0.5', 'Dermesse Pad Treatment 2.0', 'Dr Deep Acpa Cleansing Foam', 'Dr. Pelo Scalp Tonic Sheet', 'Get-Back-Targeted Body Acne', 'Get-Gone-Acne Body Cleanser', 'Iaso Intensive Clear Booster', 'M Skin Care Blemish Patches', 'Nuvileo Skin Perfecting Acne', 'One Step Clear Wart Remover', 'One-Step Corn Remover Clear', 'One-step Wart Remover Clear', 'Oprea1_040343', 'Peace Out Acne Hero Routine', 'Pharmaskincare Acnecare Toner', 'Proactiv Blackhead Dissolving', 'Proactiv Deep Cleansing Wash', 'Rejuvaderm Medispa Acne Back', 'Rida Hair Research Institute', 'Skin Clearify Spot Treatment', 'Ultra Clear Foaming Cleanser', 'Walgreens Foaming Acne Scrub', 'Wart Remover Medicated Discs', 'Zernel Scalp Rejuver Essence', 'AftasepticInstant Pain Relief', 'CLARIFYING LIQUID PEEL', 'Clear Acne BodyPaulas Choice', 'Clearasil UltraOvernight Face', 'Cocokind probiotic acne serum', 'DermaER Psoriasis Therapeutic', 'KBioSS_001428', 'Killa Extra Strength 2 pack', 'Killa Extra Strength 4 pack', 'NAS PURIFYING CLEANSER', 'Salicylacne-1% Clearing Gel', 'SALICYLIC ACID [JAN]', 'SINSINPAS CORN REMOVER', 'Acne Blu Salicylic Acid Pads', 'Acne Defense Foaming Cleanser', 'Age Defying Blemish Treatment', 'Blemish Clearing Facial Wipes', 'Clarity Clear Skin Essentials', 'Clear Medicated Corn removers', 'Cvs Daily Pore Clearing Pads', 'Cvs Deep Cleansing Astringent', 'Kleer-plex Targeted Acne Pen', 'no zit sherlock acnecorrecting', 'One Step Wart Remover Strips', 'OXY Volcanic Clay Acne Wash', 'Salicylic Acid Acne Treatment', 'Salicylic Acid Pimple Patches', 'Salicylic Acid Spot Treatment', 'Salicylic Face and Body Wash', 'Thayers Blemish Clearing Balm', 'Verruguin Liquid Wart Remover', 'BIDD:ER0602', 'BioreMens Charcoal Acne Scrub', 'ClearasilUltra Blackhead Scrub', 'CLENZIDERM PORE THERAPY', 'Cocokind postbiotic acne serum', 'DivK1c_000301', 'RHODD ACNE BODY SO AP', 'Salicylic acid (JP17/USP)', 'SALICYLIC ACID [HSDB]', 'SALICYLIC ACID [INCI]', 'Acne Advanced Treatment System', 'Acne Deep Pore Cleansing Wash', 'ACNE solutions liquid MAKEUP', 'Blemish Control Blotting Paper', 'Breakout Clearing Foaming Wash', 'Cvs Daily Acne Clearing Scrub', 'Deep Pore Charcoal Acne scrub', 'DermaClear BHA Spot Treatment', 'Elf Conceler Pencil and Brush', 'Glytone Acne Clearing Cleanser', 'hair-loss recovery shampooblock', 'Liquid Wart Corn Removal Mask', 'Medicated Plantar Wart Remover', 'NoxzemaAntiBlemish Daily Scrub', 'OXY Deep Pore Cleansing Pads', 'OXY Volcanic Ash Detox Scrub', 'Paulas Choice Clear Body Acne', 'Proactiv Clear Zone Body Pads', 'REVITEALIZEANTI DANDRUFF', 'Satos Corn and Callus Remover', 'TXL Active Wart Remover Pads', 'Vircin Advanced Wart Treatment', 'WALGREENSPINK GRAPEFRUIT', 'Acne TonerAcne Clearing System', 'AUROCIN CERADERMEar Cleaner', 'Clearasil UltraDaily Face Wash', 'Confiche Anti-Hair LossShampoo', 'DermaD ANTI-ITCH Therapeutic', 'DermaD JOCK ITCH Therapeutic', 'Dermatouch Acnecare Moisturizer', 'DUAL EFFECTS MOISTURIZER', 'Molluscum Contagiosum Treatment', 'NAS PORE REFINING SCRUB', 'Natural Peeling TriActive Acne', 'OxyTotal Care Vitamin C Serum', 'Psoriasis Medicated Moisturizer', 'Salicylacne-2% Clearing Serum', 'SALICYLIC ACID [VANDF]', 'TRIDERMA Acne Gel Face Wash', 'UNBLEMISH Refining Acne Wash', 'Acne Advanced Clarifying Masque', 'Acne Treatment Maximum Strength', 'all clear exfoliating face wash', 'Anti Acne Clarifying Face Wash', 'Cetaphil Acne Relief Body Wash', 'CLINIQUECLARIFYING MAKEUP', 'Complexion Clear Acne Treatment', 'Corn and Callus Liquid Remover', 'Corn and Callus Remover Liquid', 'DermaD ANTIFUNGAL Therapeutic', 'Equate Corn and Callus Remover', 'FEMA3985', 'GTPL4306', 'Keranique Anti Dandruff Shampoo', 'Kroger Dual Effects Moisturizer', 'Liquid Corn and Callus Remover', 'Meijer Blackhead Clearing Scrub', 'Meoly Liquid Wart Corn Remover', 'Miss Spa Clear Blemish Patches', 'no zit sherlock acneoil control', 'Psoriapalm Non-greasy Psoriasis', 'REFINEComplexion Clearing Pads', 'SGCUT00012', 'SLMD Salicylic Acid Body Wash', 'Soothion Acne Treatment Formula', 'Stridex Conditioning Acne Scrub', 'Stridex XL Face and Body Pads', 'The INKEY List C 50 Serum', 'Yes To Tomatoes Two-Step Nose', 'Better Braids MedicatedMedicated', 'BREAKOUT CLEARING BOOSTER', 'ERADIKATE CLARIFYING ACNE', 'Kenkoderm Psoriasis Moisturizing', 'PediQuick OneStep Wart Removers', 'PUR 4-in-1 Correcting Primer', 'PURE NERIUM ACNE THERAPY', 'Salicylic acid, >=99%, FG', 'Salicylic acid, LR, >=99%', 'SALICYLIC SERUM1 PERCENT', 'Acne Control Clarifying Cleanser', 'Acne Fighting Foundation Caramel', 'Acne Warrior Clearing Astringent', 'Advanced Acne Spot TreatmentCVS', 'Aveeno Clear Complexion Cleanser', 'B-Lucid Targeted Body Acne Gel', 'Clear Future Deep Pore Cleanser', 'Clear Smart Clear Pore Hydrator', 'component of Tinver (Salt/Mix)', 'Dermatouch Acnecare Facial Scrub', 'Dry It Out Acne Spot Treatment', 'Equate Acne Treatment Body Pads', 'EVERY MAN JACK FACE WASH', 'HAIRCARE Physicians Recommended', 'Neutrogena Body Clear Body Wash', 'No7 Laboratories Acne Treatment', 'OXY Cleansing PadsDaily Defense', 'Pacifica Acne Warrior Body Wash', 'Ped X Corn Removers, Medicated', 'Phace Bioactive Clarifying Serum', 'Puriface Hydrogel Cleansing Foam', 'SALICYLIC ACID [WHO-DD]', 'SALICYLIC ACID [WHO-IP]', 'SIMPLY VITAL Acne Face Cream', 'UPCMLD-DP126:001', 'Verrustat Medicated Plantar Pads', 'Acne Cleanser W/ Salicylic Acid', 'Acne Patches with Salicylic Acid', 'all clear face wash acne control', 'Alumier MD Acne Balancing Serum', 'BDBM26193', 'component of Keralyt (Salt/Mix)', 'EXFO TONIC ACNE TREATMENT', 'Family DollarOil Free Acne Wash', 'INNBEAUTY PROJECT Acne Serum', 'Inward Agas ACue Cleansing Foam', 'iShanCare Psoriasis Relief Cream', 'KBio1_000301', 'KBio2_001428', 'KBio2_003996', 'KBio2_006564', 'Pedi-quick Onestep Corn Removers', 'Wart Remover with Salicylic Acid', 'Acne Advanced Clarifying Hydrator', 'AMINO EX HAIR TONIC500mL', 'Asepxia BB Liquid Acne Treatment', 'AVEDA SCALP REMEDY DADRUFF', 'Breakout Clearing All Over Toner', 'Cantu Guava Ginger Anti Dandruff', 'Charcoal Blackhead Clearing Scrub', 'Clear Cell Medicated Acne Masque', 'Clear Future Corrective Treatment', 'Clear Future Mattifying Treatment', 'Clear Skin Days Clarifying Serum', 'Clearasil Ultra Rapid ActionScrub', 'ClearasilUltra Rapid Action Scrub', 'Cvs Fast Clearing Medicated Pads', 'Deep cleansing foaming acne scrub', 'Differin Acne Clearing Body Wash', 'DR. SCALP SPICULE COMPLEX', 'E9A559BE-383B-4F83-BC02-3031D03D558A', 'ERADIKATE ACNE MARK FADING', 'Family Care Ultra Acne Treatment', 'LMNOOP Psoriasis Treatment Cream', 'LOOK AT ME INVISIBLE ACNE', 'Natures Cure Body Acne Treatment', 'NELLY DEVUYST MASK BIOACNE', 'Neutrogena Acne Proofing cleanser', 'Neutrogena Body Clear Body Scrub', 'Oribe Serene Scalp Anti Dandruff', 'Pharmaskincare Acnecare Exfoliator', 'Phisoderm Anti Blemish Body Wash', 'Proactiv Plus Retexturizing Toner', 'SALICYLICUM ACIDUM [HPUS]', 'Seacret Active Clear Facial Wash', 'Shaant Pore Purifying Face Scrub', 'Smart Release Mandelic8 PERCENT', 'Spot Stopper Acne Spot Treatment', 'Xtracare Deep Cleaning Astringent', 'Acne Control Clarifying Body Spry', 'Acne Control Superclean Body Wash', 'ACNE SPOT TREATMENT2% BHA', 'Blemish Bully Acne Spot Treatment', 'Callicide Corn and Callus Remover', 'Clear Proof Blemish Control Toner', 'ClearSkinDays Acne Clearing Drops', 'Differin Acne Clearing Body Scrub', 'Elf Buff Acne Fighting Foundation', 'Elf Sand Acne Fighting Foundation', 'Equate One Step Corn Remover Pad', 'Killa Acne Extra Strength 2 pack', 'NINDS_000301', 'OXY Volcanic Ash Acne Face Wash', 'Ped X Callus Removers, Medicated', 'Proactiv Deep Cleansing Body Wash', 'Super Spot Remover Acne Treatment', 'Ultra Clear Foaming Cleanser Acne', 'Up and UpDual Effects Moisturizer', 'Well At Walgreens Pink Grapefruit', 'Witch Hazel Pore Clarifying Toner', 'Yes To Tomatoes Daily Pore Scrub', 'BioreBlemish Fighting Ice Cleanser', 'Clearasil UltraAcne Clearing Scrub', 'DR.Luke Liquid Wart Remover Mask', 'Family WellnessLiquid Wart Remover', 'frisco CARE Advanced Ear Cleanser', 'HMS2233A10', 'HMS3373M19', 'HMS3885B08', 'Home Health Everclean Antidandruff', 'KUC106694N', 'MSM SCALP ESSENCE SIGNATURE', 'NATURAL PURE BALANCING HAIR', 'NELLY DEVUYST SERUM BIOACNE', 'Peace Out Acne Day and Night Duo', 'PHARMA CLEAR SPOT TREATMENT', 'Salicylic acid, p.a., 99.0%', 'YourGoodSkinActive Treatment Tonic', 'YourGoodSkinRapid Rescue Treatment', 'ACNE SOLUTIONSCLEANSING FOAM', 'Bath And BeautyCharcoal Acne Scrub', 'Benzoic acid, 2-hydroxy- (9CI)', 'CANAFARMA Spot On Acne Treatment', 'caring mill Acne Control Body Wash', 'caring mill One-Step Corn Removers', 'Celladix Acne Control Gel Cleanser', 'Clear Skin Days Spot Eraser Stick', 'Clear Smart Blemish Spot Treatment', 'Clear Smart Clear Complexion Toner', 'DR JOE LAB CLARIFYING TONER', 'Elf Beige Acne Fighting Foundation', 'Glytone Acne Self-Foaming Cleanser', 'Molluscum Contagiosum Treatment Pen', 'Rush Salicylc Acid Complexion Pads', 'Skin Medica Purifying Foaming Wash', 'Smart Release Mandelic11 PERCENT', 'Smooth Frizz Anti-dandruff Shampoo', 'TAKE CONTROL CALMINGCLEANSER', 'Walgreens Medicated Callus Removers', 'BCP09067', 'Clearcalm Non-Drying Acne Treatment', 'ClearskinBlemish Clearing Acne Pads', 'Cover and Conceal Blemish Concealer', 'Curl Moisture Anti-dandruff Shampoo', 'CVS HealthAcne Fighting Moisturizer', 'Damage Repair Anti-dandruff Shampoo', 'Dollar General Acne Spot Medication', 'Good Neighbor Pharmacy Scalp Relief', 'HY-B0167', 'Mizon Acence Blemish Out Pink Spot', 'Neutrogena SkinClearing Mineral-Tan', 'OKAY Blemish Control Apricot Scrub', 'One Step Wart Remover Clear Strips', 'Phisoderm Anti-blemish Gel Cleanser', 'SALICYLIC ACID [GREEN BOOK]', 'Scalp Hydrate Anti-dandruff Shampoo', 'to_000004', 'Yes To Tomatoes Acne Fighting Mist', 'ALMAY CLEAR COMPLEXION MAKEUP', 'Alumier MD Acne Clarifying Cleanser', 'BioreCharcoal Acne Clearing Cleanser', 'BUTT AND THIGHSACNE TREATMENT', 'CLARIFAST One Step Acne Treatment', 'Clearasil UltraAcne Plus Marks Spot', 'ClearasilUltra Acne Plus Marks Pads', 'CVS Health Blackhead Clearing Scrub', 'Dr. Groot Anti-dandruff Scalp Care', 'Lamivudine impurity, salicylic acid-', 'Neutrogena Acne Proofing daily scrub', 'Neutrogena SkinClearing Mineral-Buff', 'Neutrogena SkinClearing Mineral-Nude', 'Oars and Alps Purifying Scalp Scrub', 'OXY Overnight Acne Reducing Patches', 'SIGNATURE CARE ACNE TREATMENT', 'Tox21_113453', 'Tox21_201471', 'Tox21_303109', 'YourGoodSkinBlackhead Clearing Scrub', 'Acne Control Body Hand and Face Bar', 'Almay Clear Complexion Blemish Armor', 'Almay Clear Complexion Liquid Makeup', 'Anti Acne Exfoliating Cleansing Pads', 'AXE Acne Control 2% Salicylic Acid', 'Breakout Clearing Overnight Treatment', 'Carahen scalp revitalizing serum mist', 'Clear Cell Salicylic Clarifying Pads', 'Clear Proof Clarifying Cleansing Gel', 'Clear Smart Charcoal Blackhead Scrub', 'CLIXIT ACNE CONTROL BODY WASH', 'Compound W for Kids One Step Strips', 'Derma Pella Acne Wash for Oily Skin', 'e.l.f Skin Acne-Treating Body Mist', 'Elf Acne Fighting Foundation Caramel', 'Elf Caramel Acne Fighting Foundation', 'Exfoliating and Clarifying Face Wash', 'Good Molecules Acne Foaming Cleanser', 'Hero Pore Release Blackhead Clearing', 'KROGER CLARIFY CARE ACNE WASH', 'Maetria Miracle Recipe PremiumShampoo', 'Maximum Strength Wart Remover Strips', 'Mother Dirt Dailywith Salicylic Acid', 'OxyTotal Care Creamy Facial Cleanser', 'Pedi-Quick One Step Callus Removers', 'Phisoderm Clear Confidence Body Wash', 'Rapid Action Daily Face WashDaylogic', 'Riversol Comprehensive Acne Treatment', 's4539', 'Tiege Hanley Daily Moisturizing Acne', '2-HYDROXYBENZOIC ACID [FHFI]', 'ACNE AND LINE CORRECTING SERUM', 'Acne CleanserAwaken by Quality Choice', 'AF Foam Sensitive Acne Pore Cleanser', 'Almay Clear Complexion Pressed Powder', 'Amazon Basics Acne WashAcne treatment', 'CelestyAcne Series Deep Cleansing Gel', 'Clear Future Intensive Spot Treatment', 'Clear Smart Clarifying Cleansing Foam', 'Clearasil Rapid Rescue Body Treatment', 'Clearasil Ultra Rapid ActionFace Wash', 'ClearasilDaily Clear Hydra-Blast Pads', 'ClearskinProfessional Daily Correcting', 'Deep Relief Acne (Blemish) Treatment', 'Defense Acne Care 2% Salicylic Acid', 'Glovers Medicated Anti-Dandruff Scalp', 'Kleer-plex Advanced Acne Care System', 'Maybelline Dream Pure Bb Beauty Balm', 'Medicated Callus Removers Extra Thick', 'NELLY DEVUYST pH TONER BIOACNE', 'Neutrogena Rapid Clear Treatment Pads', 'PCA SKIN Intensive Clarity Treatment', 'Personal CAREdeep cleaning Astringent', 'Phisoderm Clear Confidence Face Scrub', 'Proactiv Clean Acne Clearing Hydrator', 'Proactiv Extra Strength Formula Toner', 'Quita Callos Corn and Callus Remover', 'RENARDBLANC ACNE CLEANSING BAR', 'Solutions Acne Control Spot Treatment', 'Acne Control Clarifying Cream Cleanser', 'Acne Relief Maximum Strength Spot Gel', 'AKOS000118979', 'CLARIFYBOTANICAL CLARIFYING WASH', 'Clear Skin Days Brightening Peel Pads', 'Clear-N-Smooth Acne-Pimple Medication', 'Clearasil Rapidly Clear Acne Solutions', 'ClearskinBlackhead Eliminating Cleanser', 'Clinique Acne Solutions Cleansing Foam', 'Dr Throwers Oily Skin Facial Cleanser', 'DuSel Psoriasis Dead Sea Salt Therapy', 'Elf Blemish Control Face Primer Clear', 'Elf Clear Blemish Control Face Primer', 'Elf Porcelain Acne Fighting Foundation', 'Full and Strong Anti-dandruff Shampoo', 'glo SKIN BEAUTY Clear Skin Cleanser', 'Glytone Acne Back and Chest Treatment', 'Isomers Clear Skin Acne Treatment Gel', 'mark. save the dayAnti-Acne Concealer', 'MD ACNE Customized Hydrating Cleanser', 'Meijer Foaming CleanserAcne medication', 'Natural Acne Solutions 3 Step Regimen', 'NELLY DEVUYST CLEANSING BIOACNE', 'NELLY DEVUYST PURIFYING BIOACNE', 'One Step Clear Medicated Corn Remover', 'Salicylic acid, BioXtra, >=99.0%', 'Skin Perfecting Acne and Blemish Wash', 'Smooth Frizz Anti-dandruff Conditioner', 'Universal Glow Daily Defense SPF 40', 'Well at Walgreens Spot Acne Treatment', 'Witch Hazel Pore Clarifying Toner8 oz', 'ageLOC LumiSpa Treatment Cleanser Acne', 'ALMAY CLEAR COMPLEXION CONCEALER', 'BioreWitch Hazel Pore Clarifying Toner', 'CCG-212792', 'Clean and Clear Blackhead Eraser Scrub', 'Clear Exfoliating SolutionPaulas Choice', 'Clearasil Ultra Rapid ActionFace Scrub', 'ClearasilUltra Rapid Action Daily Wash', 'Clearskin Pore PenetratingCooling Toner', 'ClearSkinDays Overnight Dual Correcting', 'Compound W One Step Plantar Foot Pads', 'Curl Moisture Anti-dandruff Conditioner', 'CVS Clarifying Body WashAcne Treatment', 'Damage Repair Anti-dandruff Conditioner', 'DB00936', 'DermaD ATOPIC DERMATITIS Therapeutic', 'Isomers Clear Skin Acne Spot Treatment', 'Lqd ACNE BLEMISH TREATMENT control', 'NAS MAX STRENGTH SPOT TREATMENT', 'PB48023', 'Pureskin Liquid Wart Corn Removal Mask', 'Scalp Hydrate Anti-dandruff Conditioner', 'Selsun Blue Naturals Itchy, Dry Scalp', 'So Fresh So Clean Mild Acne Treatment', 'ST. Ives Blemish and Blackhead Facial', 'THE BETTER SKIN CO.ZIT NO MORE', 'Vibrant Color Anti-dandruff Conditioner', 'WELL AT WALGREENSPINK GRAPEFRUIT', 'Yes To Tomatoes Daily Repair Treatment', 'ZITALON Wart Removal Treatment Liquid', 'Acne Defense Spot TreatmentMerle Norman', 'Avalon Organics Antidandruff Conditioner', 'BLEMISH CORRECTING SERUMSENSITIVE', 'Botanic Skincare Acne Defense Treatment', 'Clean and Clear Dual Action Moisturizer', 'Clearasil Daily ClearDaily Facial Scrub', 'ClearasilUltra 5 in 1 Exfoliating Wash', 'ClearasilUltra 5-In-1 Exfoliating Wash', 'ClearskinBlemish Clearing Spot Treatment', 'Dr Throwers Oily Skin Facial Astringent', 'Dr. C. Tuna Acne Pore Purifying Toner', 'ERADIKATE CLARIFYING ACNECLEANSER', 'Grahams Natural Psoriasis and Dermatitis', 'HyVee Blemish Controlling Apricot Scrub', 'IDI1_000301', 'JUMISO No pain No gain AC CURE spot', 'KEEP IT CLEAR ACNE FOAM CLEANSER', 'L BRI Pure n Natural Deep Clean Toner', 'M Skin Care Microneedle Blemish Patches', 'Natural Acne Solutions Clarifying Toner', 'Neutrogena Stubborn Body Acne Treatment', 'PACIFICA ACNE WARRIOR BODY SCRUB', 'ReVive Acne Reparatif AcneTreatment Gel', 'Sensitive Skin Deep Cleaning Astringent', 'SMP2_000145', 'ST. Ives Blemish and Blackhead Control', 'The INKEY List Salicylic Acid Cleanser', 'Yes To Tomatoes Roller Ball Spot Stick', 'ZHANGGUANG 101 HAIR MAX 101B', 'Acne wash facial cleanser pink grapefruit', 'Aveeno clear complexion daily moisturizer', 'Aveeno Clear Complexion Foaming Cleanser', 'BIOTOP PROFESSIONAL 02 Eco Dandruff', 'Clean and Clear Essentials Deep Cleaning', 'ClearasilUltra Acne plus Marks Treatment', 'Clearskin ProfessionalAcne Mark Treatment', 'ClearskinBlemish Clearing Acne Body Wash', 'CVS Health Advanced Acne Spot Treatment', 'Dr. C. Tuna Acne Blemish Control Serum', 'Isomers Clear Skin Acne Treatment Lotion', 'MG217 Psoriasis Therapeutic Conditioner', 'NCGC00159447-01', 'NCGC00159447-02', 'NCGC00159447-04', 'NCGC00159447-06', 'NCGC00257065-01', 'NCGC00259022-01', 'Sea Breeze Actives Clear-pore Astringent', 'Sea Breeze Actives Deep-clean Astringent', 'ACIDUM SALICYLICUM [WHO-IP LATIN]', 'Acne Defense Foaming CleanserMerle Norman', 'Acne Treatment Clear Gel-Maximum Strength', 'ACNE TREATMENT DAILY CLEANSING BAR', 'Apple Cider Vinegar Anti-dandruff Shampoo', 'AVEDA OUTER PEACE ACNE RELIEF PADS', 'Better Braids Medicated Un-BraidMedicated', 'BioreWitch Hazel Pore Clarifying Cleanser', 'Bodewell Psoriasis Scalp Relief Treatment', 'BP-12826', 'Classic Care Apricot ScrubBlemish Control', 'Clearasil UltraRapid Action Seal-to-Clear', 'ClearskinBlemish Clearing Foaming Cleanser', 'Compound W Total Care Wart and Skin Kit', 'Dr.Different Scaling Toner for Oily skin', 'Epielle Exfoliating ScrubExfoliating Scrub', 'EVERY MAN JACK CHARCOAL FACE SCRUB', 'First Aid Beauty FAB Acne Spot Treatment', 'Full and Strong Anti-dandruff Conditioner', 'Garnier Clean Blackhead Eliminating Scrub', 'Gold Bond Ultimate Psoriasis Relief Cream', 'KSC-11-207-4', 'Medicated Gel Cleanser-2% Salicylic Acid', 'Meijer Clarifying Body WashAcne Treatment', 'MU LAB YECO SOLU TION BP Refresh EX', 'Pharmacys Prescription 8 OZ Acne Control', 'Salicylic acid & Sulfur Soap (Salt/Mix)', 'Salicylic acid, ACS reagent, >=99.0%', 'Salicylic acid, plant cell culture tested', 'Salicylic acid, ReagentPlus(R), >=99%', 'Scholls Wellness Company LLCCorn Removers', 'Sebobalance Purifying Sebo-absorbing Mask', 'SkinCeuticals Silymarin CF Acne Treatment', 'So Fresh So Clean Maximum Acne Treatment', 'sugar rush no bullzit acne spot treatment', 'SUPERSMOOTH ACNE CLEAR 5 MIN MASK', 'Terrasil Psoriasis TherapyMaximum Strength', 'TS-03583', 'Visco-gel Medicated Round Callus Removers', 'amazon basics acne blackhead clearing scrub', 'Bleackhead removing Medicated scrubDaylogic', 'CLARIFYING TONER SALICYLIC ACID 1%', 'Clearasil Active Lightweight Face and Body', 'Clearasil Rapid Rescue Deep Treatment Pads', 'Clearasil Rapid Rescue Deep Treatment Wash', 'Clearasil UltraAcne Plus Marks Daily Scrub', 'ClearasilUltra Acne Plus Marks Daily Scrub', 'Clinical Emergency Zit StickAcne Treatment', 'DermarestPsoriasis Medicated Skin Treatment', 'DermazorPsoriasis and Seborrheic Dermatitis', 'Dg Deep Cleaning Astringent Sensitive Skin', 'EVEN BETTER CLINICAL ACNE SOLUTIONS', 'Fresh Detox 2 IN 1 Anti-dandruff Shampoo', 'La Roche Posay Effaclar Medicated Cleanser', 'Miss Spa Banish Microneedle Spot Treatment', 'NELLY DEVUYST MICELLAR FOAM BIOACNE', 'Neutrogena SkinClearing Mineral-Soft Beige', 'Neutrogena Stubborn Blackheads Daily Serum', 'Neutrogena Stubborn Texture Daily Cleanser', 'Nu Skin Clear ActionAcne Medication Toner', 'OFFECTS TE-PADS ACNE PORE TREATMENT', 'OKAY Nourishing Peppermint Scrub and Mask', 'pHisodermCLEAN ANTI-BLEMISH BODY WASH', 'Pink Grapefruit Foaming Acne Scrubdaylogic', 'PsoriasinTherapeutic Shampoo and Body Wash', 'Rite Aid Acne Pads, Daily Cleansing Pads', 'Salicylic Acid 1.0 mg/ml in Acetonitrile', 'SBI-0051510.P003', 'SO TOTALLY CLEAN DEEP PORE CLEANSER', 'TULA acne clearing and tone correcting gel', 'Up and UpBlemish Controlling Apricot Scrub', 'Witch Hazel Moisture Anti-Dandruff Shampoo', 'Yes To Tomatoes Acne Control Gel Cleanser', 'Yes To Tomatoes Detoxifying Spot Treatment', '111MedCo 2% Salicylic Acid Cleansing Bar', 'Apple Cider Vinegar Anti-dandruff Leave-In', 'Apple Cider Vinegar Anti-dandruff Pre-Wash', 'As I AmDry and Itchy Scalp Care Treatment', 'BACK-UP PLAN ACNE-CONTROL BODY MIST', 'BELEI OILFREE FACIAL CLEANSING WIPES', 'CANAFARMA Spot On Acne Treatment Cleanser', 'Clarity Clear Skin EssentialsAcne treatment', 'Clearasil Rapid Rescue Deep Treatment Scrub', 'Clearasil Ultra Rapid ActionDaily Face Wash', 'ClearasilUltra Rapid Action Daily Face Wash', 'ClearskinClear Emergency Intensive Treatment', 'CLENZIDERM PORE THERAPYACNE TREATMENT', 'DermarestPsoriasis Medicated Scalp Treatment', 'Dial Acne Control Deep Cleansing Body Wash', 'Dial Acne Control Deep Cleansing Face Wash', 'Dr Young AC CONTROL U line Clearing Mist', 'First Aid Beauty Anti-Dandruff Scalp Serum', 'Keep the Peace Acne-Calming Cream Cleanser', 'mark. back up planAnti-Acne Back Treatment', 'Neutrogena SkinClearing Mineral-Honey Beige', 'no zit sherlock acnepurifying cleanser toner', 'Soft Services CLEARING Mist Breakout Tonic', 'TRIDERMA PSORIASIS CONTROL BODY WASH', 'WALGREENS ALL PURPOSE PSORIASIS WASH', 'Walgreens Foaming Acne ScrubPink Grapefruit', 'Yes To Tomatoes Acne Clearing Facial Toner', 'ACTIV O2 ACNE TREATMENT CLEANSING BAR', 'Aveeno Clear Complexion Daily Cleansing Pads', 'CARIBBEAN BEAUTY-SCALP TREATMENT MASK', 'Charcoal Acne ScrubHelp clear acne blemishes', 'Clarity Clear Skin EssentialsFoaming Cleanser', 'Clear Skin Days Clarifying Cleanser and Mask', 'Clearasil Gentle Prevention Daily Clean Pads', 'Clearasil Gentle Prevention Daily Clean Wash', 'Clearasil UltraAcne plus Marks Wash and Mask', 'Clearasil UltraOn-The-Go Rapid Action Wipes', 'Clearskin Blemish ClearingOvernight Treatment', 'Clearskin Pore PenetratingBlack Mineral Mask', 'Clearskin ProfessionalClear Pore Thermal Mask', 'CLENZIDERM DAILY CARE FOAMING CLEANSER', 'Dr. C. Tuna Acne Clear Complexion Cleanser', 'Dr. Groot Anti-dandruff Scalp Care 2 in 1', 'Equate 2% Salicylic acid Acne treatment pad', 'FT-0645123', 'FT-0674502', 'FT-0674503', 'H0206', 'H1342', 'Neutrogena Blackhead Eliminating Daily Scrub', 'Neutrogena Rapid Clear Acne Eliminating Spot', 'Neutrogena SkinClearing Mineral-Classic Ivory', 'Neutrogena SkinClearing Mineral-Natural Beige', 'Neutrogena SkinClearing Mineral-Natural Ivory', 'NEXT CELL MEDICALACNE CLEANSING WIPES', 'NS00010274', 'Proactiv Plus Complexion Perfecting Hydrator', 'Salicylic acid, tested according to Ph.Eur.', 'SkinCeuticals Clarifying Exfoliating Cleanser', 'TREAT SO DEEP ACNE-FIGHTING TREATMENT', 'WALGREENS APRICOT SCRUB ACNE TREATMENT', 'Acne Control Rapid Relief Acne Spot Treatment', 'Acne Relief Retinol Treatment and Moisturizer', 'Apple Cider Vinegar Anti-dandruff Conditioner', 'Blistex Stridex Spot and T-zone Acne Cleargel', 'Clean and Clear Advantage Acne Spot Treatment', 'Clearasil Daily ClearOil-Free Daily Face Wash', 'clearskinclear emergency instant spot treatment', 'Compound WMaximum Strength Fast Acting Liquid', 'Compound WMaximum Strength One Step Invisible', 'Dr Young AC CONTROL AC Out Spot stop Serum', 'Dr. Sheffield Psoriasis Medicated Moisturizer', 'EN300-16723', 'ERADIKATE SALICYLIC ACID ACNE TREATMENT', 'La Prairie SwitzerlandCellular Blemish Control', 'Maximum Strength One Step Wart Remover Strips', 'Meijer Blackhead Clearing ScrubAcne medication', 'Neutrogena All In 1 Acne Control Daily Scrub', 'Nutricentials Here You Glow Exfoliating Toner', 'Ped X Callus Removers, Extra Thick Medicated', 'Pore Release 2 Salicylic Acid Acne Treatment', 'REPIEL SMART FOOT PEELING PERFECT CARE', 'Salicylic acid, SAJ first grade, >=99.0%', 'Skinlycious Clear Skin Essentials Starter kit', 'Two Step Jelly Mask-Brightening and Nutrition', 'Yes To Tomatoes Acne Fighting Spot Treatment', 'Yes To Tomatoes Detoxifying Charcoal Cleanser', 'Yes To Tomatoes Detoxifying Charcoal Mud Mask', '365 Anti Dandruff Shampoo Conditioner 2 in 1', 'Acne Control Outsmart Acne Clarifying Treatment', 'C00805', 'Cetaphil Gentle Clear Clarifying Acne Cleanser', 'Cetaphil Gentle Clear Triple-Action Acne Serum', 'Clean and Clear Essentials Deep Cleansing Toner', 'Clear Proof Pore Purifying SerumAcne Medication', 'Clearasil Daily ClearDaily Pore Cleansing Pads', 'Clearskin Blackhead EliminatingDaily Astringent', 'Clearskin ProfessionalDeep Pore Cleansing Scrub', 'ClearskinBlackhead Eliminating Daily Astringent', 'Cover FX Mattifying Primer Plus Acne Treatment', 'CVS Clarifying Acne Body Wash-Pink Grapefruit', 'CVS PHARMACYCLEAR SKIN DAILY MOISTURIZER', 'D00097', 'D70842', 'Extra Thick Callus Removers with Salicylic Acid', 'I DEW CARE FIX MY ZIT ACNE GELTREATMENT', 'mark. Help WantedAnti-Acne Exfoliating Cleanser', 'no zit sherlock acnespot treatmentspot treatment', 'Perricone Acne Relief Gentle Exfoliating Toner', 'Phisoderm Clear Confidence Daily Gel Face Wash', 'Salicylic acid, Vetec(TM) reagent grade, 98%', 'THE BETTER SKIN CO.ZIT NO MORE KLEANSE', 'Witch Hazel Moisture Anti-Dandruff Conditioner', 'AB00489876_15', 'ACNE SOLUTIONSSPOT HEALING ACNE MEDICATION', 'Antibacterial Medicated Toner-2% Salicylic Acid', 'BENZOIC ACID,2-HYDROXY   SALICYLIC ACID', 'BOTANIC HEAL boH Acne Sensitive Fo am Cleanser', 'CelestyACNE series CLARIFYING TREATMENT PADS', 'Cetaphil Gentle Clear Mattifying Acne Moisturizer', 'Clarity Clear Skin EssentialsAcne Spot Treatment', 'Clear Proof Blemish Control TonerAcne Medication', 'Clearasil Stubborn Acne Control 5in1 Daily Pads', 'clearskinclear emergency intensive cream cleanser', 'DAILY CARE FOAMING CLEANSERACNE TREATMENT', 'mark.Get Treatment Anti-Acne Overnight Treatment', 'Neutrogena Body Clear Body Wash Pink Grapefruit', 'Neutrogena deep clean purifying cooling gel scrub', 'Neutrogena SkinClearing Mineral Powder-honey 85', 'pHisodermCLEAN ANTI-BLEMISH FACIAL CLEANSER', 'Pimple Correct 2% Salicylic Acid Acne Treatment', 'Premier Solutions Liquid Corn and Callus Remover', 'RAF Five-After Hours Salicylic Acid Moisturizing', 'RAF Five-Wash Away Salicylic Acid Gel Cleanser', 'Salicylic acid, puriss. p.a., >=99.0% (T)', 'SCRUB SO CLEAN ACNE-FIGHTING SUPER SCRUB', 'TRIDERMA Psoriasis Control Face and Body Cream', 'TULA Skincare Keep it Clear Acne Foam Cleanser', 'VANIBISS BUTT and THIGHS Acne Treatment Cream', 'Yes To Tomatoes Acne Fighting Scrub and Cleanser', 'Acne Control Superclean Body WashAHA BHA Formula', 'ACNE RELIEF CALMING TREATMENT AND HYDRATOR', 'ACNE solutionsCLEANSING BAR FOR FACE AND BODY', 'Alumier MD HydraSmooth Non-Comedogenic Moisturizer', 'BANSBAO SKIN BRIGHTENING AND SPOTS-REMOVING', 'CelestyOil Control Series Mattifying Foam Cleanser', 'Clean and Clear Advantage Acne Control Moisturizer', 'Clean and Clear Essentials Deep CleaningAstringent', 'CLEAR IMPROVEMENT PORE CLEARING MOISTURIZER', 'Clearasil Stubborn Acne Control 5in1 Weekly Scrub', 'ClearskinBlackhead Eliminating Deep Treatment Mask', 'CVS Health Blackhead Clearing ScrubAcne Medication', 'DAILY CLEANSERSALICYLIC ACID ACNE TREATMENT', 'Dr. Joe lab ACNE CONTROL CLARIFYING CLEANSER', 'Maximum Strength Wart Remover With Salicylic Acid', 'Mediceuticals X-DermaDry Scalp and Hair Treatment', 'MULTI-ACTION CLEAR-ACNE CLEARING TREATMENT', 'Neutrogena Scalp Therapy Anti-Dandruff Itchy Scalp', 'NeutrogenaSkin Clearing Blemish Concealer-Buff 09', 'NeutrogenaSkin Clearing Blemish Concealer-Deep 20', 'NeutrogenaSkin Clearing Blemish Concealer-Fair 05', 'NeutrogenaSkin Clearing Blemish Concealer-Light 10', 'Nu SkinClear Action Acne Medication Day Treatment', 'OxyDetox Care Invisible Healing Treatment Patches', 'Q193572', 'Scholls Wellness Company LLCDuragel Callus Remover', 'THE INKEY LIST SUCCINIC ACID ACNE TREATMENT', 'Vichy Laboratoires Normaderm Daily Gentle Cleanser', 'WALGREENS DAILY REPAIR PSORIASIS MOISTURIZER', 'WALGREENS FOAMING BODY WASH ACNE TREATMENT', 'Yes To Tomatoes Detoxifying Charcoal Sleeping Mask', 'Almay Clear Complexion Liquid Makeup for Oily Skin', 'AMBI Even and Clear Exfoliating Wash Acne Treatment', 'Avene Cleanance Acne Medicated Clearing Gel Cleanser', 'CARBASALATE CALCIUM IMPURITY C [EP IMPURITY]', 'Clarisonic Pore and Blemish Cleanser Acne Treatment', 'Clean and Clear acne triple clear exfoliating scrub', 'Clear Proof Clarifying Cleansing GelAcne Medication', 'Clearasil Active Deep Cleansing Face and Body Wash', 'Clearasil Stubborn Acne Plus Marks One Minute Mask', 'component of Solarcaine first aid spray (Salt/Mix)', 'Foaming acne scrubFor a cleaner, Clearer Complexion', 'Home Health Psoriasis Medicated Scalp and Body Wash', 'J-509667', 'Kiehls Since 1851 Blue Herbal Acne Spot Treatment', 'NELLY DEVUYST SALICYLIC ACID COMPLEX BIOACNE', 'Neutrogena Rapid Clear 2 In 1 Fight and Fade Toner', 'Neutrogena Scalp Therapy Anti-Dandruff Daily Control', 'NeutrogenaSkin Clearing Blemish Concealer-Medium 15', 'Nu Skin Clear ActionAcne Medication Foaming Cleanser', 'Nu Skin Clear ActionAcne Medication Night Treatment', 'OXYGENETIX OXYGENATING FOUNDATIONACNE CONTROL', 'Peach and Lily Peaches Slices Acne Exfoliating toner', 'Scholls Wellness Company LLCDURAGEL CORN REMOVER', 'Scholls Wellness Company LLCOne Step Corn Removers', 'SIGNATURE CARE BLEMISH AND BLACKHEAD CONTROL', 'Soothion Psoriasis and Seborrheic Dermatitis Formula', 'St. IvesBlemish and Blackhead Control Apricot Scrub', 'TULA Skincare Breakout Breakthrough Acne Toner Pads', 'Almay Clear Complexion Blemish Healing Spot Concealer', 'Apple Cider Vinegar Itch Relief Anti-Dandruff Shampoo', 'Awaken By Quality Choice Ultra Clean Daily Face Wash', 'Better Braids Medicated Leave in ConditionerMedicated', 'Clarity Clear Skin EssentialsDeep-Cleaning Astringent', 'Clearasil Stubborn Acne Control 5in1 Exfoliating Wash', 'Clearasil Stubborn Acne Control 5in1 One Minute Mask', 'First Aid Beauty FAB Pharma BHA Acne Spot Treatment', 'First Aid Beauty FAB Pharma White Clay Acne Treatment', 'Hairitage Power Punch Anti-Dandruff Pre-Wash Booster', 'MARK. BLEMISH BANISHERAnti-Acne Body Treatment Pads', 'NATUROPATHICA CHILL CHOCOLATE VINE DETOX TONIC', 'Neutrogena Scalp Therapy Anti-Dandruff Extra Strength', 'Neutrogena Stubborn Body Acne Cleanser and Exfoliator', 'Nu Skin Clear Action Acne Medication Night Treatment', 'PATCHOLOGY BREAKOUT BOX 3-IN-1 ACNE TREATMENT', 'Peach and Lily Peaches Slices Acne Clarifying Cleanser', 'Perricone Acne Relief Calming and Soothing Clay Mask', 'Personal Care Sensitive Skin Deep Cleaning Astringent', 'Replenix Acne Solutions Gly-Sal 2-2 Foaming Cleanser', 'Rosemary and Salicylic Acid Acne Clearing Moisturizer', 'Scholls Wellness Company LLCClear Away Wart Removers', 'SHISEIDO WASO KOSHIRICE ACNE CALMING TREATMENT', 'Skinceuticals Blemish Plus Age Defense Acne Treatment', 'SkinCeuticals Silymarin CF Acne Treatment Antioxidant', 'SOME BY MI AHA BHA PHA 30 DAYS MIRACLE TONER', 'SOME BY MI CHARCOAL BHA PORE CLAY BUBBLE MASK', 'SUNDAY RILEY ultra-clarifying ACNE TREATMENT FACE', 'UNBLEMISH Regimen for Acne, Blemishes and Breakouts', 'Vibrant Color with Rose Essence Anti-dandruff Shampoo', 'Vichy Laboratoires Normaderm Acne Control Moisturizer', 'Yes To Booty-Ful Paper Mask-detoxified plus acne-free', '2% Salicylic Acid Suitable for Oily or Acne-Prone Skin', 'bareMinerals Blemish Remedy Acne Clearing Treatment Serum', 'Bareminerals Blemish Remedy Acne Treatment Gelee Cleanser', 'Blue Herbal Spot Treatment Salicylic Acid Acne Treatment', 'CeraVe Developed with Dermatologists Psoriasis Cleanser', 'Clearasil Daily ClearOil-Free Daily Face Wash Sensitive', 'CLEARSKIN PROFESSIONALINVISIBLE BLEMISH TREATMENT', 'clearskinblemish clearing 2-in-1 treatment and hydrator', 'component of Fostex medicated bar and cream (Salt/Mix)', 'F2191-0216', 'GNC PET WELLNESS ULTRA MEDICATED ANTI-SEBORRHEIC', 'I DEW CARE CLEAN ZIT AWAY ACNE FOAMING CLEANSER', 'ID Anti-Acne Toner Clarifying Face Plus Body Treatment', 'Image Skincare Clear Cell Clarifying Acne Spot Treatment', 'Kiehls Since 1851 Blue Herbal Acne Cleanser Treatment', 'Lancell Huitomo Hair Loss Prevention Hair Growing Tonic', 'MeijerOil Free Acne Wash Pink Grapefruit Foaming Scrub', 'Pimple Potion Retinal Plus Salicylic Acid Acne Treatment', 'RAF Five-Spot On Salicylic Acid Roll-On Acne Treatment', 'Specific Beauty Clarifying Wash Acne Treatment Cleanser', 'TARGET UP AND UP FOAMING BODY WASH ACNE TREATMENT', 'Vichy Laboratoires Normaderm Phytoaction Deep Cleansing', 'Well at Walgreens Blemish and Blackhead Control Apricot', 'Apple Cider Vinegar Itch Relief Anti-Dandruff Conditioner', 'Artistry Studio Done With Zit Acne Treatment Clearing Gel', 'Aveeno Positively Radiant Clear Complexion Daily Moisturizer', 'Aveeno Positively Radiant Clear Complexion Foaming Cleanser', 'bareMinerals Blemish Rescue Skin-Clearing Loose Foundation', 'CeraVe Developed with Dermatologists Acne Control Cleanser', 'CeraVe Developed with Dermatologists Psoriasis Moisturizing', 'CLENZIDERM DAILY CARE FOAMING CLEANSERACNE TREATMENT', 'CVS Clarifying Acne Body Wash-Pink GrapefruitAcne Treatment', 'DL-LYSINE ACETYLSALICYLATE IMPURITY A [EP IMPURITY]', 'FYENACEL CALMING SHOOTER CELLANDIR HAIR LOSS-Shampoo', 'Harmon Face Values Blemishes and Blackheads Apricot Scrub', 'Men plus Care Advanced Acne Clear Face plus Body Cleanser', 'MILANI ERASE BASE BLEMISH CONTROL PRIMER Salicylic Acid', 'OXYADVANCED CARE 3 in 1 RETEXTURIZING CLEANSING PADS', 'OXYADVANCED CARE MAXIMUM STRENGTH 3-in-1 ACNE PADS', 'PRICKLY PEAR and SALICYLIC ACID ACNE CLEARING TONIC', 'RAF Five-Clear the Way Salicylic Acid Acne Treatment Pads', 'Salicylic acid, certified reference material, TraceCERT(R)', 'Scholls Wellness Company LLCLiquid Corn and Callus Remover', 'SOME BY MI AHA BHA PHA 30 DAYS MIRACLE SERUM LIGHT', 'Vibrant Color with Rose Essence Anti-dandruff Conditioner', 'Vichy Laboratoires Normaderm Acne Control Daily Moisturizer', 'Vichy Laboratoires Normaderm BHA Exfoliating Acne Treatment', 'VMV HYPOALLERGENICS ID SKIN-BUFFING CLEANSING SCRUB', 'ACNE solutions liquid MAKEUPSALICYLIC ACID ACNE TREATMENT', 'ARTISTRY STUDiO Rose All Day Anti Acne Toner Pore Refresher', 'CelestyHyperpigmentation Series Ultra Brightening Gel Cleanser', 'Clean and Clear Essentials Deep Cleansing TonerSensitive Skin', 'clear days aheadfast-acting salicylic acid acne spot treatment', 'clear days aheadoil-free salicylic acid acne treatment cleanser', 'Dr. Joe lab ACNE CONTROL CLARIFYING CLEANSERDR JOE LAB', 'Equate Beauty Quick Action Pads Salicylic Acid Acne Treatment', 'Inixial Perfection PURITY Salicylic Acid 0.5% Acne Treatment', 'LA Roche Posay Laboratoire Dermatologique Effaclar Clarifying', 'LEROSETT High-Content Organic Acne TreatmentBotanically Based', 'Neutrogena Scalp Therapy Anti-Dandruff Scalp Build-Up Control', 'Salicylic acid, British Pharmacopoeia (BP) Reference Standard', 'Salicylic acid, European Pharmacopoeia (EP) Reference Standard', 'Scholls Wellness Company LLCDS EXTRA THICK CALLUS REMOVER', 'Ultra CC Radiant Foundation Broad Spectrum SPF 17 Warm-Medium', 'Vichy Laboratoires Normaderm Phytoaction Daily Deep Cleansing', 'Acne Free BLACKHEAD REMOVING SCRUB 2 Salicylic Acid with Charcoal', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFair 1C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationLight 2W', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium 3C', 'blackhead solutions self-heating blackhead extractor acne medication', 'CeraVe Developed with Dermatologists Acne Control Acne Treatment', 'clear days aheadovernight repair salicylic acid acne treatment pads', 'Higher Education Rush Clear Complexion Wipes With 2% Salicylic Acid', 'Hill Country Essentials Apricot Scrub Blemish and Blackhead Control', 'Inixial Perfection STOP BLEMISHES Salicylic Acid 2% Acne Treatment', 'Maximum Strength One Step Wart Remover Strips with Salicylic Acid', 'MULTI-ACTION CLEAR-ACNE CLEARING TREATMENT2% SALICYLIC ACID', 'NATUROPATHICA CHLOROPHYLL AND SALICYLIC ACID SPOT TREATMENT', 'Salicylic acid, United States Pharmacopeia (USP) Reference Standard', 'SKIN PHARMACY ADVANCED ACNE THERAPY CLARIFYING DAILY CLEANSER', 'SKIN PHARMACY ADVANCED ACNE THERAPY OVERNIGHT SALICYLIC ACID', 'SKIN PHARMACY ADVANCED ACNE THERAPY PORE REFINING FACIAL MASK', 'SKINPHARMACY ADVANCED ACNE THERAPY OVERNIGHT SALICYLIC ACID', 'SKINPHARMACY ADVANCED ACNE THERAPY PORE REFINING FACIAL MASK', 'Vichy Laboratoires Normaderm BHA Exfoliating Serum Acne Treatment', 'Vichy Laboratoires Normaderm Phytoaction Acne Control Moisturizer', 'Vitale Sensitive Scalp 12 In 1 Instant Relief Anti Dandruff Spray', 'ZO Skin Health Skin Normalizing System with Rozatrol Booster Serum', 'ACNE SOLUTIONS CLEARING CONCEALERACNE MEDICATION ALL SKIN TYPES', 'AcneFree Dermatology Inspired Care Blackhead Removing Scrub Acne Treatment', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationDeepest Deep 6C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFair Ivory 1N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFairly Light 1 NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationGolden Nude 3.5NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Beige 2.5N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Dark 5CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationMedium Tan 3.5CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Ivory 2N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Medium 3N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Tan 4N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationSoft Medium 2CN', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationTan Nude 3.5W', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationWarm Deep 5.5N', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationWarm Tan 4.5CN', 'blackhead solutions 7 day deep pore cleanse and scrub acne medication', 'clear days aheadoil-free salicylic acid acne treatment and moisturizer', 'Inixial Perfection MATT BALANCING CARE Salicylic Acid 2% Acne Treatment', 'IT Cosmetics Bye Bye Breakout Concentrated Derma Serum Acne Treatment', 'LA Roche Posay Laboratorie Dermatologique Effaclar Medicated Cleanser', 'PATCHOLOGY THE BLEMISH BUSTER BREAKOUT BOX 3-IN-1 ACNE TREATMENT', 'SOME BY MI AHA BHA PHA REAL CICA 92% COOL CALMING SOOTHING gel', 'TULA Skincare Breakout Breakthrough Acne Clarifying Toner Pads Refill', 'Vichy Laboratoires Normaderm Phytoaction Acne Control Daily Moisturizer', 'Walgreens Dandruff Itchy Dry Scalp Defense Plus Vitamins and Botanicals', 'ZO SKIN HEALTH OFFECTS CORRECT and CONCEAL ACNE TREATMENT (LIGHT)', 'ZO SKIN HEALTH OFFECTS CORRECT and CONCEAL ACNE TREATMENT (MEDIUM)', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationFairly Medium 1.5C', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationGolden Beige 2.5NW', 'bareMinerals Blemish Rescue Skin-Clearing Loose FoundationNeutral Deep 5.5NW', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER', 'InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10', 'Kerastase Paris K Symbiose Scalp Renewal Micro Exfoliating Scrub Antidandruff Treatment', 'Kerastase Paris K Symbiose Serum Nuit Antipelliculaire Intensif Antidandruff Treatment', 'Kiehls Since 1851 Dermatologist Solutions Breakout Control Acne Treatment Facial', 'Kiehls Since 1851 Dermatologist Solutions Expertly Clear Acne Treating and Preventing', 'La Roche Posay Laboratoire Dermatologique Effaclar AntiAcne Pore Refining Acne Treatment', 'La Roche Posay Laboratoire Dermatologique Effaclar Pore Refining Acne Treatment', 'Leader Therapeutic DandruffAnti-Dandruff, anti-seborrheic dematitis and anti-psoriasis', 'NATUROPATHICA COLLOIDAL SILVER AND SALICYLIC ACID ACNE CLEARING CLEANSER', 'Salicylic acid, 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material', 'Salicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Spa Cology Skin Clearing Body Wash Salicylic Acid Acne Treatment Pink Grapefruit', 'Walgreens Dandruff Itchy Dry Scalp Defense Plus Vitamins and BotanicalsAnti-dandruff', 'ZO Skin Health Skin Normalizing System Therapeutic Treatment for red, sensitized skin', '8052-31-1', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER01 ivory', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER10 walnut', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER11 coffee', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER12 cocoa', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER13 fudge', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER2 linen', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER2.5 bisque', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER4 sand', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER5 beige', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER6 Honey', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER7 olive', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER8 amber', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER9 almond', 'CLEAR AND COVER ACNE TREATMENT CONCEALER CLEAR AND COVER ACNE TREATMENT CONCEALER9.5 chai', 'Serious Skincare Continuously Clear Acne Medication For Problematic skin Dry Lo Pro All-Over Treatment', 'salicylic acid', 'Salicylic acid', '69-72-7']"	138.031694	0.5732799999999998	negative	mcedrug	pluskal_fda_drugs_5005_J18_id
KLPWJLBORRMFGK-UHFFFAOYSA-N	KLPWJLBORRMFGK	CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2	CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2	MOLINDONE	['MOLINDONE', '7416-34-4', '(+-)-Molindone', 'Molindonum', 'Molindona', 'Molindonum [INN-Latin]', 'Molindona [INN-Spanish]', '3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one', '(+/-)-Molindone', 'HSDB 3131', 'UNII-RT3Y3QMF8N', 'RT3Y3QMF8N', '3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)indol-4(5H)-one', 'Molindone (INN)', 'SPN-810', 'Indol-4(5H)-one, 3-ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)-', '3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one', 'CHEMBL460', '3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-4H-indol-4-one', 'CHEBI:6965', 'DTXSID9023332', '4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-', 'MOLINDONE [INN]', 'Molindonum (INN-Latin)', 'Molindona (INN-Spanish)', 'Molindone [INN:BAN]', 'indol-4(5h)-one', 'MOLINDONE [MI]', 'MOLINDONE [HSDB]', 'Prestwick0_001035', 'Prestwick1_001035', 'Prestwick2_001035', 'Prestwick3_001035', 'MOLINDONE [VANDF]', 'MOLINDONE [WHO-DD]', 'Oprea1_038890', 'BSPBio_001249', 'GTPL207', 'SCHEMBL149233', 'SPBio_003100', 'BPBio1_001374', 'DTXCID603332', 'N05AE02', 'BDBM50130290', 'AKOS015899067', 'AC-7052', 'DB01618', 'SDCCGSBI-0633741.P001', '3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydro-4H-indol-4-one', 'NCGC00162218-01', 'NCGC00162218-02', 'NCGC00162218-03', 'NCGC00162218-11', 'TS-08153', 'HY-107434', 'AB00514709', 'CS-0028466', 'NS00010544', 'EN300-51101', 'C07230', 'D08226', 'AB00514709_07', 'L001248', 'Q593166', 'BRD-A65280694-003-03-8', 'Z802671522', '3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydro-4H-indol-4-one', '3-Ethyl-2-methyl-5-morpholin-4-ylmethyl-1,5,6,7-tetrahydro-indol-4-one', '3-ethyl-2-methyl-5-[(morpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indol-4-one', '3-Ethyl-2-methyl-5-morpholin-4-ylmethyl-1,5,6,7-tetrahydro-indol-4-one ( Molindone)', '3-Ethyl-2-methyl-6-(4-morpholinylmethyl)-1,5,6,7-tetrahydro-4H-indol-4-one #', 'Molindone/3-Ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one', 'Molindone hydrochloride', '15622-65-8', 'Moban', 'Molindone HCl', 'Lidone', 'Molindone (hydrochloride)', 'EN-1733A', 'UNII-1DWS68PNE6', '1DWS68PNE6', '3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-4H-indol-4-one hydrochloride', 'EN 1733 A', '4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-, monohydrochloride', 'Indol-4(5H)-one, 3-ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)-, monohydrochloride', 'Molindone.HCl', 'DTXSID5045417', 'Molindone hydrochloride [USAN:USP]', 'MFCD01718304', '3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)indol-4(5H)-one monohydrochloride', '3-Ethyl-6,7-dihydro-2-methyl-5-morpholinomethylindol-4(5H)-one hydrochloride', 'C16H25ClN2O2', 'DTXCID3025417', 'Molindone hydrochloride (USAN:USP)', 'MOLINDONE HYDROCHLORIDE (MART.)', 'MOLINDONE HYDROCHLORIDE [MART.]', '3-Ethyl-2-methyl-5-(morpholinomethyl)-6,7-dihydro-1H-indol-4(5H)-one hydrochloride', 'MOLINDONE HYDROCHLORIDE (USP-RS)', 'MOLINDONE HYDROCHLORIDE [USP-RS]', '4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-, hydrochloride (1:1)', 'SMR000499578', 'MOLINDONE HYDROCHLORIDE (USP IMPURITY)', 'MOLINDONE HYDROCHLORIDE [USP IMPURITY]', 'MOLINDONE HYDROCHLORIDE (USP MONOGRAPH)', 'MOLINDONE HYDROCHLORIDE [USP MONOGRAPH]', 'Hydrochloride, Molindone', 'Molindone Monohydrochloride', 'Monohydrochloride, Molindone', 'Molindone hydrochloride [USAN]', '3-Ethyl-2-Methyl-5-(4-Morpholin-4-Iumylmethyl)-1,5,6,7-Tetrahydroindol-4-One Chloride; 3-Ethyl-6,7-Dihydro-2-Methyl-5-(Morpholinomethyl)Indol-4(5H)-One Monohydrochloride; 3-Ethyl-6,7-Dihydro-2-Methyl-5-Morpholinomethylindol-4(5H)-One Hydrochloride;3-Ethyl', 'EN 1733A', 'Molindonehydrochloride', 'Moban (TN)', 'NCGC00016717-01', 'CAS-15622-65-8', 'SCHEMBL41018', 'MLS001076677', 'MLS001333061', 'MLS001333062', 'MLS002222311', 'Molindone hydrochloride (USP)', 'CHEBI:6966', 'CHEMBL1200419', 'GQWNECFJGBQMBO-UHFFFAOYSA-N', 'HMS1571O11', 'HMS3750C03', 'BCP09555', 'HY-B1017', 'Molindone.HCl, 1mg/ml in Methanol', 'Tox21_110579', 'Tox21_500665', 's5481', 'AKOS025401596', 'Tox21_110579_1', 'CCG-213599', 'CS-4531', 'LP00665', 'MOLINDONE HYDROCHLORIDE [VANDF]', 'NC00658', '3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one;hydrochloride', 'MOLINDONE HYDROCHLORIDE [WHO-DD]', 'NCGC00094027-01', 'NCGC00162218-05', 'NCGC00261350-01', 'AC-22611', 'AS-13875', 'EU-0100665', 'M2252', 'MOLINDONE HYDROCHLORIDE [ORANGE BOOK]', 'EN300-51039', 'D00796', 'T71854', 'Molindone hydrochloride, >=98% (HPLC), solid', 'A849952', 'SR-01000765437', 'J-009287', 'SR-01000765437-3', 'Q27252301', 'Molindone hydrochloride, United States Pharmacopeia (USP) Reference Standard', '3-Ethyl-2-methyl-5-morpholin-4-ylmethyl-1,5,6,7-tetrahydro-indol-4-one hydrochloride', '3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)-1H-indol-4(5H)-one Hydrochloride', '3-ethyl-2-methyl-5-[(morpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indol-4-one hydrochloride', '4H-Indol-4-one,3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-,hydrochloride(1:1)', 'MOLINDONE', 'Molindone (hydrochloride)', '15622-65-8']	276.183778	1.74398	both	mcedrug	pluskal_fda_drugs_5005_J18_id
RRGUKTPIGVIEKM-UHFFFAOYSA-N	RRGUKTPIGVIEKM	O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1	O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1	cilostazol	['cilostazol', '73963-72-1', 'Pletal', 'Cilostazole', 'Pletaal', 'OPC-13013', 'Cilostazolum', 'OPC-21', 'OPC 21', 'Cilostazolum [INN-Latin]', 'OPC 13013', '6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one', '6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one', 'CHEBI:31401', '6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone', '3,4-Dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-2(1H)-quinolinone', 'NSC-758936', 'BRN 3632107', 'DTXSID9045132', 'UNII-N7Z035406B', '6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydrocarbostyril', 'N7Z035406B', '6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2,3,4-tetrahydroquinolin-2-one', 'MLS000028470', 'DTXCID7025132', 'HSDB 8312', '6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydro-2(1H)-quinolinone', '6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one', 'MFCD00866780', 'NSC 758936', 'Cilostazol [USAN:USP:INN:BAN:JAN]', 'NCGC00015207-07', 'SMR000058428', 'Cilostazolum (INN-Latin)', '2(1H)-Quinolinone, 3,4-dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-', '2(1H)-quinolinone, 6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-', '2(1H)-Quionlinone, 6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-', '6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-2(1H)-quinolinone', 'CILOSTAZOL (MART.)', 'CILOSTAZOL [MART.]', 'CILOSTAZOL (USP-RS)', 'CILOSTAZOL [USP-RS]', 'CILOSTAZOL (USP MONOGRAPH)', 'CILOSTAZOL [USP MONOGRAPH]', '6-[4-(1-cyclohexyl-1h-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril', 'Cilostazol (USAN:USP:INN:BAN:JAN)', 'CAS-73963-72-1', 'Pletal (TN)', 'SR-01000003107', '2(1H)-Quinolinone, 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydro-', '6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy)-3,4-dihydro-1H-quinolin-2-one', '6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-1H-quinolin-2-one', 'Cilostazol,(S)', 'Cilostazolum (Latin)', 'Tocris-1692', 'CILOSTAZOL [MI]', 'Opera_ID_488', 'CILOSTAZOL [INN]', 'CILOSTAZOL [JAN]', 'Spectrum2_001118', 'Spectrum3_001170', 'Spectrum4_000772', 'Spectrum5_001762', 'CILOSTAZOL [USAN]', 'Lopac-C-0737', 'CILOSTAZOL [VANDF]', 'CHEMBL799', 'C 0737', 'CILOSTAZOL [WHO-DD]', 'Lopac0_000218', 'REGID_for_CID_2754', 'SCHEMBL16128', 'BSPBio_002759', 'KBioGR_001184', 'MLS000758281', 'MLS000759507', 'MLS001076067', 'MLS002153891', 'SPECTRUM1505230', 'SPBio_001256', 'Cilostazol (JP17/USP/INN)', 'GTPL7148', 'CILOSTAZOL [ORANGE BOOK]', 'KBio3_002259', 'BCPP000279', 'HMS1922N15', 'HMS2093M14', 'HMS2096F16', 'HMS2234C06', 'HMS3260L17', 'HMS3268O09', 'HMS3412B18', 'HMS3654J13', 'HMS3676B18', 'HMS3713F16', 'Pharmakon1600-01505230', 'BCP03724', 'Tox21_110098', 'Tox21_500218', 'BDBM50225508', 'CCG-39646', 'NSC758936', 's1294', 'AKOS015855512', 'Cilostazol, >=98% (HPLC), powder', 'OPC 13013; OPC 21; Pletaal', 'Tox21_110098_1', 'AC-4334', 'AM90304', 'BCP9000530', 'CS-1759', 'DB01166', 'KS-5154', 'LP00218', 'SDCCGSBI-0050206.P003', 'NCGC00015207-01', 'NCGC00015207-02', 'NCGC00015207-03', 'NCGC00015207-04', 'NCGC00015207-05', 'NCGC00015207-06', 'NCGC00015207-08', 'NCGC00015207-09', 'NCGC00015207-10', 'NCGC00015207-11', 'NCGC00015207-12', 'NCGC00015207-25', 'NCGC00022153-02', 'NCGC00022153-04', 'NCGC00022153-05', 'NCGC00022153-06', 'NCGC00022153-07', 'NCGC00260903-01', 'HY-17464', 'BCP0726000145', 'RETAL;PLETAL;OPC 21;PLETAAL;Cilostal', 'SBI-0050206.P002', 'C2587', 'EU-0100218', 'NS00009762', 'SW199053-2', 'D01896', 'F20538', 'AB00382988-14', 'AB00382988_15', 'AB00382988_16', 'A837982', 'Q258591', 'Q-200854', 'SR-01000003107-2', 'SR-01000003107-4', 'SR-01000003107-7', 'BRD-K67017579-001-04-2', 'BRD-K67017579-001-05-9', 'BRD-K67017579-001-07-5', 'BRD-K67017579-001-13-3', 'BRD-K67017579-001-17-4', 'SR-01000003107-10', 'Cilastatin sodium, Antibiotic for Culture Media Use Only', 'Z1501485368', 'Cilostazol, United States Pharmacopeia (USP) Reference Standard', '6-[4-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril', '6-[4-(l-cyclohexyl-1,2,3,4-tetrazol-5-yl)butoxyl]-3,4-dihydrocarbostyril', 'Cilostazol, Pharmaceutical Secondary Standard; Certified Reference Material', '6-(4-(1-CYCLOHEXYL-1H-TETRAZOL-5-YL)BUTOXY)QUINOLINE-2,3(1H,4H)-DIONE', '6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butyloxy)-3,4-dihydroquinolin-2(1H)-one', '6-[4-(1-Cyclohexyl-5-tetrazolyl)butoxy]-1,2,3,4- tetrahydro-2-oxoquinolinone', 'cilostazol', 'Cilostazol', '73963-72-1']	369.216475	2.5122600000000004	both	mcedrug	pluskal_fda_drugs_5005_J18_id
YKGYIDJEEQRWQH-UHFFFAOYSA-N	YKGYIDJEEQRWQH	CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1	CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1	gabexate	['gabexate', '39492-01-8', 'Gabexate [INN]', 'ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate', 'CHEMBL87563', 'Ethyl p-hydroxybenzoate 6-guanidinohexanoate', 'Gabexate (INN)', '4V7M9137X9', 'ethyl 4-({6-[(diaminomethylidene)amino]hexanoyl}oxy)benzoate', 'Gabexato', 'Gabexatum', 'Gabexatum [INN-Latin]', 'Gabexato [INN-Spanish]', 'methanesulfonic acid ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate', 'UNII-4V7M9137X9', 'GABEXATE [JAN]', 'GABEXATE [MI]', 'Prestwick0_001008', 'Prestwick1_001008', 'Prestwick2_001008', 'Prestwick3_001008', 'GABEXATE [WHO-DD]', 'Benzoic acid, 4-((6-((aminoiminomethyl)amino)-1-oxohexyl)oxy)-, ethyl ester', 'BSPBio_001135', 'SCHEMBL446024', 'SPBio_003016', 'BPBio1_001249', 'GTPL7863', 'DTXSID9048566', 'SCHEMBL13287301', 'CHEBI:93036', 'BDBM50104435', 'DB12831', 'ethyl 4-(6-guanidinohexanoyloxy)benzoate', 'NCGC00025297-01', 'NCGC00025297-02', 'NCGC00025297-10', 'LS-14525', 'SBI-0207080.P001', 'Ethyl 4-((6-guanidinohexanoyl)oxy)benzoate', 'ethyl-p-(6-guanidinohex-anoyloxy)-benzoate', 'AB00513998', 'NS00068787', 'D08004', 'AB00513998_02', 'Q5515384', '4-(6-Guanidino-hexanoyloxy)-benzoic acid ethyl ester', 'BRD-K59256312-066-03-3', '4-[6-(diaminomethylideneamino)-1-oxohexoxy]benzoic acid ethyl ester', 'Gabexate (mesylate)', '56974-61-9', 'gabexate', 'Gabexate (mesylate)', '56974-61-9']	321.168856	1.0853800000000002	positive	mcedrug	pluskal_fda_drugs_5005_J18_id
FSQKKOOTNAMONP-UHFFFAOYSA-N	FSQKKOOTNAMONP	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O	acemetacin	['acemetacin', '53164-05-9', 'Rantudil', 'Emflex', 'Acemix', 'Acemetacinum', 'Acemetacina', 'Acemetacine', 'TVX 1322', 'indomethacin carboxymethyl ester', 'TVX 3322', 'K-708', '1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, carboxymethyl ester', 'K 708', 'indometacin glycolic ester', 'indomethacin glycolic ester', 'NSC-757413', 'indometacin carboxymethyl ester', 'CHEMBL189171', 'DTXSID7022540', 'CHEBI:31162', '5V141XK28X', 'MFCD00151473', '1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid carboxymethyl ester', 'NCGC00016868-09', 'Aximeixin', 'Rheumibis', '2-[2-[1-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid', 'CAS-53164-05-9', '1-[p-Chlorobenzoyl]-5-methoxy-2-methylindole-3-acetic acid carboxymethyl ester', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid ester with glycolic acid', '2-(2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetoxy)acetic acid', 'DTXCID402540', 'Bay f 4975', 'Acemetacine [INN-French]', 'Acemetacinum [INN-Latin]', 'Acemetacina [INN-Spanish]', '1-(4-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic Acid Carboxymethyl Ester', 'SMR000058409', 'SR-01000000070', 'EINECS 258-403-4', 'BRN 0501672', 'Acemetacin [INN:BAN:JAN]', 'Solart', 'UNII-5V141XK28X', '1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid carboxymethyl ester', 'Rantudil (TN)', 'Prestwick_669', 'Acemetacin (Emflex)', 'Spectrum_000428', 'ACEMETACIN [MI]', 'ACEMETACIN [INN]', 'ACEMETACIN [JAN]', 'Prestwick0_000296', 'Prestwick1_000296', 'Prestwick2_000296', 'Prestwick3_000296', 'Spectrum2_001162', 'Spectrum3_001868', 'Spectrum4_000803', 'Spectrum5_001385', '((1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl)acetoxy)acetic acid', 'Acemetacin (JP17/INN)', '(1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-acetoxy)essigsaeure [German]', '2-(2-(1-(p-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl)acetoxy)acetic acid', '2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid', 'ACEMETACIN [MART.]', 'ACEMETACIN [WHO-DD]', 'Bay-f-4975', 'SCHEMBL23843', 'BSPBio_000232', 'BSPBio_003316', 'KBioGR_001285', 'KBioSS_000908', '5-22-05-00241 (Beilstein Handbook Reference)', 'MLS000028440', 'MLS006010622', 'DivK1c_000490', 'SPECTRUM1500666', 'Acematacin (anti-inflammatory)', 'SPBio_001143', 'SPBio_002451', 'Acemetacin, analytical standard', 'BPBio1_000256', 'HMS501I12', 'KBio1_000490', 'KBio2_000908', 'KBio2_003476', 'KBio2_006044', 'KBio3_002818', 'ACEMETACIN [EP MONOGRAPH]', 'NINDS_000490', 'HMS1568L14', 'HMS1921A08', 'HMS2090E21', 'HMS2095L14', 'HMS2230G08', 'HMS3372K20', 'HMS3656E22', 'HMS3712L14', 'HMS3884P10', 'Pharmakon1600-01500666', 'BCP13127', 'HY-B0482', 'TVX-1322', 'Tox21_113473', '(1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-acetoxy)essigsaeure', 'BDBM50336272', 'CCG-39550', 'NSC757413', 's2602', 'AKOS015895194', 'Tox21_113473_1', 'AB03974', 'DB13783', 'NSC 757413', 'TV-1322', 'IDI1_000490', 'NCGC00016868-01', 'NCGC00016868-02', 'NCGC00016868-03', 'NCGC00016868-04', 'NCGC00016868-05', 'NCGC00016868-06', 'NCGC00016868-07', 'NCGC00016868-08', 'NCGC00016868-11', 'NCGC00016868-12', 'NCGC00022084-03', 'NCGC00022084-04', 'NCGC00022084-05', 'NCGC00022084-06', 'NCGC00022084-07', 'BS-16970', 'SBI-0051585.P002', 'A2452', 'AB00052149', 'FT-0630659', 'NS00000533', 'SW196824-3', 'D01582', 'D88520', 'AB00052149-15', 'AB00052149_16', 'AB00052149_17', 'from D:/data/P.Sapui/gsas_26052012/ps1.cif', 'A936725', 'EN300-24431224', 'Q2723146', 'SR-01000000070-2', 'SR-01000000070-3', 'BRD-K67563174-001-05-1', 'BRD-K67563174-001-09-3', 'Acemetacin, European Pharmacopoeia (EP) Reference Standard', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetoxyacetic Acid', '[1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetoxy]-acetic acid', '[({1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetyl)oxy]acetic acid', '[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-acetic acid carboxymethyl ester', '{2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}acetic acid', '2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid', '[({1-[(4-chlorophenyl)carbonyl]-2-methyl-5-(methyloxy)-1H-indol-3-yl}acetyl)oxy]acetic acid', '[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetoxyacetic Acid[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetoxyacetic Acid', 'acemetacin', 'Acemetacin', '53164-05-9']	415.082265	2.41556	both	mcedrug	pluskal_fda_drugs_5005_J18_id
MDSQOJYHHZBZKA-GBXCKJPGSA-N	MDSQOJYHHZBZKA	CCOC(=O)C(N)Cc1ccc(-c2nc(N)nc(OC(c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)c2)cc1	CCOC(=O)[C@@H](N)Cc1ccc(-c2nc(N)nc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)c2)cc1	TELOTRISTAT ETHYL	['TELOTRISTAT ETHYL', '1033805-22-9', 'LX1606', 'LX 1606', 'LX-1606', 'Xermelo', 'LX 1032', 'Telotristat ethyl [USAN]', '(S)-Ethyl 2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate', 'LX-1032', 'UNII-8G388563M7', 'LX1032', '8G388563M7', 'ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate', 'ethyl (S)-2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoate', 'Telotristat ethyl (USAN)', 'LX-1606 Hippurate', 'Telotristat Etiprate (LX 1606 Hippurate)', 'ETHYL 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)PRYRIMIDIN-4-YL)-L-PHENYLALANINATE', 'L-PHENYLALANINE, 4-(2-AMINO-6-((1R)-1-(4-CHLORO-2-(3-METHYL-1H-PYRAZOL-1-YL)PHENYL)-2,2,2-TRIFLUOROETHOXY)-4-PRYRIMIDINYL)-, ETHYL ESTER', 'telotristat-ethyl', 'Xermelo (TN)', 'SCHEMBL610588', 'TELOTRISTAT ETHYL [MI]', 'GTPL9490', 'CHEMBL2105695', 'EX-A322', 'BDBM445704', 'DTXSID001102271', 'TELOTRISTAT ETHYL [WHO-DD]', 'AMY38688', 'HY-13055A', 'LX1606LX1606', 'MFCD18251583', 'AKOS030230308', 'BCP9000866', 'DB12095', 'US10683309, Example LX1606', 'NCGC00390241-01', 'NCGC00390241-07', 'AS-35061', 'NS00072568', 'D09974', 'EN300-20602840', 'J-524318', 'Q27270371', 'ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate', 'TELOTRISTAT ETHYL', 'Telotristat ethyl', '1033805-22-9']	574.170701	3.4114400000000016	positive	mcedrug	pluskal_fda_drugs_5005_J18_id
WAXQNWCZJDTGBU-UHFFFAOYSA-N	WAXQNWCZJDTGBU	Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	Netupitant	['Netupitant', '290297-26-6', '2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide', '2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide', 'Ro-67-3189', 'Ro-673189000', 'Ro 67-3189/000', 'CHEMBL206253', 'CHEBI:85155', '7732P08TIR', 'Benzeneacetamide, N,alpha,alpha-trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-', 'CID 6451149', 'Ro 67-31898/000', '2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-o-tolylpyridin-3-yl)propanamide', '2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide', 'Netupitant [USAN]', 'Netupitant [USAN:INN]', 'UNII-7732P08TIR', 'Benzeneacetamide, N,alpha,alpha-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)-', 'CID6451149', 'NETUPITANT [MI]', 'NETUPITANT [INN]', 'Netupitant (USAN/INN)', 'NETUPITANT [VANDF]', 'NETUPITANT [WHO-DD]', 'SCHEMBL445804', 'GTPL5742', 'NETUPITANT [ORANGE BOOK]', 'DTXSID50183271', 'GLXC-15009', 'HMS3887E19', 'BCP08751', 'EX-A2747', 'BDBM50178574', 'MFCD25976831', 's4654', 'AKOS027251056', 'CCG-270121', 'CS-3337', 'DB09048', 'SB18973', 'CID-6451149', 'NCGC00390569-01', '2-(3,5-Bis(trifluoromethyl)phenyl)-N-methyl-N-(4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl)-2-methylpropanamide', 'AC-29232', 'AS-10239', 'HY-16346', 'Ro 67-31898', 'AKYNZEO CAPSULE COMPONENT NETUPITANT', 'NETUPITANT COMPONENT AKYNZEO CAPSULE', 'NS00040679', 'D05152', 'EN300-24106668', 'RO-67-3189/000', 'Q19598139', 'Z2037279612', '2-(3,5-Bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-O-tolylpyridin-3-yl)propanamide, AldrichCPR', '2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1yl)-4-(o-tolyl)pyridin-3yl)propanamide', '2-(3,5-bis-trifluoromethyl-phenyl)-N-methyl-N-[6-(4-methyl-piperazin-1-yl)-4-o-tolyl-pyridin-3-yl]-isobutyramide', '2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamide', 'BENZENEACETAMIDE, N,.ALPHA.,.ALPHA.-TRIMETHYL-N-(4-(2-METHYLPHENYL)-6-(4-METHYL-1-PIPERAZINYL)-3-PYRIDINYL)-3,5-BIS(TRIFLUOROMETHYL)-', 'GAW', 'N,alpha,alpha-Trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-benzeneacetamide', 'Netupitant', 'Netupitant', '290297-26-6']	578.248031	5.426940000000006	positive	mcedrug	pluskal_fda_drugs_5005_J19_id
IFSDAJWBUCMOAH-HNNXBMFYSA-N	IFSDAJWBUCMOAH	CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1	CC[C@H](Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1	Idelalisib	['Idelalisib', '870281-82-6', 'CAL-101', 'Zydelig', 'GS-1101', 'CAL101', 'CAL 101', '(S)-2-(1-((9H-Purin-6-yl)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one', 'Idelalisib (CAL-101)', '1146702-54-6', 'UNII-YG57I8T5M0', 'CAL-101 (Idelalisib, GS-1101)', 'GS 1101', 'YG57I8T5M0', 'CHEBI:82701', '5-Fluoro-3-phenyl-2-((S)-1-(9H-purin-6-ylamino)-propyl)-3H-quinazolin-4-one', '(S)-2-(1-(9H-purin-6-ylamino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one', 'CHEMBL2216870', 'HSDB 8408', 'CAL-101/CAL101', 'Idelalisib; CAL-101', '5-fluoro-3-phenyl-2-((1s)-1-(9h-purin-6-ylamino)propyl)-4(3h)-quinazolinone', '5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one', '4(3H)-QUINAZOLINONE, 5-FLUORO-3-PHENYL-2-((1S)-1-(1H-PURIN-6-YLAMINO)PROPYL)-', '4(3H)-QUINAZOLINONE, 5-FLUORO-3-PHENYL-2-((1S)-1-(9H-PURIN-6-YLAMINO)PROPYL)-', '5-fluoro-3-phenyl-2-[(1S)-1-(3H-purin-6-ylamino)propyl]quinazolin-4(3H)-one', '5-Fluoro-3-Phenyl-2-[(1s)-1-(7h-Purin-6-Ylamino)propyl]quinazolin-4(3h)-One', '1453810-72-4', 'Idelalisib [INN]', 'Idelalisib [USAN:INN]', 'idelalisibum', 'Idealisib', 'C22H18FN7O', '5-fluoro-3-phenyl-2-((1S)-1-(3H-purin-6-ylamino)propyl)quinazolin-4(3H)-one', 'Zydelig (TN)', 'IDELALISIB [MI]', 'IDELALISIB [JAN]', 'IDELALISIB [USAN]', 'IDELALISIB [VANDF]', 'IDELALISIB [WHO-DD]', 'MLS006010985', 'Idelalisib (JAN/USAN/INN)', 'SCHEMBL356400', 'GTPL6741', 'IDELALISIB [ORANGE BOOK]', 'SCHEMBL16782604', 'AMY9239', 'EX-A330', 'L01XX47', 'GS-11CAL-101', 'BCPP000307', 'DTXSID701007266', 'BCP02532', 'EX-A1242', 'BDBM50403068', 'MFCD19443647', 'NSC759224', 'NSC762828', 'NSC800771', 's2226', 'AKOS022186334', 'AKOS040744041', 'Idelalisib (CAL-101,GS-1101)', 'BCP9000471', 'CCG-264949', 'CS-0256', 'DB09054', 'NSC-759224', 'NSC-762828', 'NSC-800771', 'CAL-101 (GS-1101)', 'NCGC00262603-01', 'NCGC00262603-02', 'NCGC00262603-04', 'AC-28394', 'AC-36641', 'HY-13026', 'IC489666', 'SMR004702787', 'NS00071041', 'SW219823-1', 'A-1138', 'D10560', 'EN300-7412931', 'J-517532', 'Phosphoinositide-3 Kinase Delta Inhibitor CAL-101', 'Q5908266', 'BRD-K60866521-001-01-4', '(S)-5-fluoro-3-phenyl-2-[1-(9H-purin-6-ylamino)-propyl]-3H-quinazolin-4-one', '4(3H)-Quinazolinone,5-fluoro-3-phenyl-2-[(1S)-1-(1H-purin-6-ylamino)propyl]-', '5-Fluoro-3-phenyl-2-((1S)-1-((7H-purin-6-yl)amino)propyl)quinazolin-4(3H)-one', '5-fluoro-3-phenyl-2-[(1S)-1-[(9H-purin-6-yl)amino]propyl]-3,4-dihydroquinazolin-4-one', '40L', 'Idelalisib', 'Idelalisib', '870281-82-6']	415.155686	3.1720200000000016	both	mcedrug	pluskal_fda_drugs_5005_J19_id
QDGZDCVAUDNJFG-FXQIFTODSA-N	QDGZDCVAUDNJFG	C=C1C(CO)C(O)CC1n1cnc2c1[nH]c(N)nc2=O	C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O	Entecavir (monohydrate)	['Entecavir (monohydrate)', '209216-23-9', 'Entecavir (monohydrate)', 'Entecavir (monohydrate)', '209216-23-9']	277.117489	-0.7369400000000006	both	mcedrug	pluskal_fda_drugs_5005_J19_id
RDOIQAHITMMDAJ-UHFFFAOYSA-N	RDOIQAHITMMDAJ	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	loperamide	['loperamide', '53179-11-6', 'Ioperamide', 'Loperamida', 'Loperamidum', 'Loperamidum [INN-Latin]', 'Loperamida [INN-Spanish]', '4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide', 'UNII-6X9OC3H4II', 'EINECS 258-416-5', '6X9OC3H4II', 'Loperamide (INN)', 'BRN 1558273', 'CHEBI:6532', 'DTXSID6045165', '4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide', 'CHEMBL841', '4-(4-Chlorophenyl)-N,N-dimethyl-alpha,alpha-diphenyl-4-hydroxy-1-piperidinebutanamide', 'DTXCID4025165', 'HSDB 8344', 'EC 258-416-5', '5-21-02-00379 (Beilstein Handbook Reference)', 'Fortasec', '1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-', 'NCGC00015608-04', 'Loperacap', 'LOPERAMIDE [INN]', 'Apo-Loperamide', 'Nu-Loperamide', 'Rho-Loperamide', 'Loperamidum (INN-Latin)', 'Kaopectate II', 'PMS-Loperamide', 'Loperamida (INN-Spanish)', 'Loperamide [INN:BAN]', '1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-.alpha.,.alpha.-diphenyl-', '2-methoxyethyl1-methylethyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Imodium A-D Caplets', '4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-.alpha.,.alpha.-diphenyl-1-piperidinebutyramide', '4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide', 'Diamide (TN)', 'CAS-53179-11-6', 'NSC696356', 'Immodium', 'Loperamid', 'LoperamideHCl', 'Loperamidum (Latin)', 'Spectrum_000374', 'Tocris-0840', 'LOPERAMIDE [MI]', 'LOPERAMIDE [JAN]', 'Prestwick0_000144', 'Prestwick1_000144', 'Prestwick2_000144', 'Prestwick3_000144', 'Spectrum2_001738', 'Spectrum3_001015', 'Spectrum4_001143', 'Spectrum5_001374', 'Lopac-L-4762', 'LOPERAMIDE [VANDF]', 'LOPERAMIDE [WHO-DD]', 'CBiol_001796', 'Lopac0_000708', 'Oprea1_109220', 'SCHEMBL28530', 'BSPBio_000248', 'BSPBio_001381', 'BSPBio_002769', 'KBioGR_000101', 'KBioGR_001685', 'KBioSS_000101', 'KBioSS_000854', 'cid_71420', 'DivK1c_000215', 'SPBio_001816', 'SPBio_002187', 'BPBio1_000274', 'GTPL7215', 'KBio1_000215', 'KBio2_000101', 'KBio2_000854', 'KBio2_002669', 'KBio2_003422', 'KBio2_005237', 'KBio2_005990', 'KBio3_000201', 'KBio3_000202', 'KBio3_001989', 'NINDS_000215', 'Bio1_000082', 'Bio1_000571', 'Bio1_001060', 'Bio2_000101', 'Bio2_000581', 'HMS1791F03', 'HMS1989F03', 'HMS2089C13', 'Tox21_110180', 'BDBM50017698', 'AKOS000573892', 'Tox21_110180_1', 'CCG-204793', 'DB00836', 'SDCCGSBI-0050686.P004', '4-(4-Chlorophenyl)-N,N-dimethyl-.alpha.,.alpha.-diphenyl-4-hydroxy-1-piperidinebutanamide', '4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-1-piperidinebutyramide', 'IDI1_000215', 'IDI1_033851', 'NCGC00015608-01', 'NCGC00015608-02', 'NCGC00015608-03', 'NCGC00015608-05', 'NCGC00015608-06', 'NCGC00015608-07', 'NCGC00015608-08', 'NCGC00015608-09', 'NCGC00015608-11', 'NCGC00015608-15', 'NCGC00015608-24', 'NCGC00016828-01', 'NCGC00024818-01', 'NCGC00024818-02', 'NCGC00024818-03', 'NCGC00024818-04', 'NCGC00024818-05', 'SBI-0050686.P003', 'CAS-34552-83-5', 'AB00053697', 'FT-0657293', 'NS00002516', 'C07080', 'D08144', 'EN300-708764', 'AB00053697-12', 'AB00053697-13', 'AB00053697_14', 'AB00053697_15', 'A829430', 'L000709', 'Q423751', 'BRD-K61250553-001-02-9', 'BRD-K61250553-003-05-8', 'BRD-K61250553-003-16-5', 'LOPERAMIDE OXIDE MONOHYDRATE IMPURITY A [EP IMPURITY]', '4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-N,N-dimethyl-2,2-diphenyl-butyramide', '4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide #', '4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-N,N-dimethyl-2,2-diphenyl-butyramide(loperamide)', 'Loperamide (hydrochloride)', '34552-83-5', 'loperamide', 'Loperamide (hydrochloride)', '34552-83-5']	476.223056	4.923870000000004	positive	mcedrug	pluskal_fda_drugs_5005_J19_id
IBXPYPUJPLLOIN-UHFFFAOYSA-N	IBXPYPUJPLLOIN	Cc1ncc([N+](=O)[O-])n1C	Cc1ncc([N+](=O)[O-])n1C	dimetridazole	['dimetridazole', '1,2-Dimethyl-5-nitroimidazole', '551-92-8', '1,2-DIMETHYL-5-NITRO-1H-IMIDAZOLE', 'Emtryl', 'Dimetridazol', 'Emtrylvet', 'Emtrymix', 'Unizole Soluble', 'Dimetridazolum', '5-Nitro-1,2-dimethylimidazole', '1H-Imidazole, 1,2-dimethyl-5-nitro-', 'RP 8595', 'Dimetridazole free base', 'Alazol', 'NSC 226253', '1,2-dimethyl-5-nitro-imidazole', '8595 R.P.', 'Imidazole, 1,2-dimethyl-5-nitro-', 'NSC-226253', 'K59P7XNB8X', '551-92-8 (free base)', 'DTXSID5020497', 'MFCD00047046', 'NSC226253', 'Dimetridazole (INN)', 'RP-8595', 'Dimetridazolo', 'DIMETRIDAZOLE [INN]', 'DTXCID30497', 'Dimetridazolo [DCIT]', 'Caswell No. 371A', 'Dimetridazole [INN:BAN]', 'Dimetridazol [INN-Spanish]', 'Dimetridazolum [INN-Latin]', 'CAS-551-92-8', 'CCRIS 997', 'EINECS 209-001-2', 'UNII-K59P7XNB8X', 'EPA Pesticide Chemical Code 371200', 'BRN 0130665', 'Dimetrizadole', 'AI3-27217', 'component of Emtryl', 'DIMETRIDAZOLE [MI]', 'Alazol [veterinary] (TN)', 'SCHEMBL63278', '5-23-05-00058 (Beilstein Handbook Reference)', 'CHEMBL38938', 'DIMETRIDAZOLE [MART.]', 'Imidazole,2-dimethyl-5-nitro-', '1, 2-Dimethyl-5-nitroimidazole', 'CHEBI:141155', '1H-Imidazole,2-dimethyl-5-nitro-', 'HY-B1244', 'WLN: T5N CNJ A1 B1 ENW', 'Tox21_113657', 'Tox21_201618', 'Tox21_302989', 's5541', 'AKOS000121461', 'AM87060', 'CCG-266155', 'CS-4956', 'NCGC00249084-01', 'NCGC00249084-02', 'NCGC00256615-01', 'NCGC00259167-01', '(1R,3S)-(-)-CAMPHORICANHYDRIDE', 'AC-12771', 'D1564', 'D4081', 'EU-0033396', 'NS00000126', 'Dimetridazole 1000 microg/mL in Acetonitrile', 'EN300-21183', 'D07855', 'D78134', 'A830512', 'Dimetridazole, VETRANAL(TM), analytical standard', 'SR-01000944778', 'Q5277356', 'SR-01000944778-1', 'W-105582', 'W-205401', 'Z104493616', '1,2-dimethyl-5-nitroimidazole; dimetridazole; 1,2-dimethyl-5-nitro-1h-imidazole', 'dimetridazole', 'Dimetridazole', '551-92-8']	141.053826	0.2013999999999999	positive	mcedrug	pluskal_fda_drugs_5005_J19_id
GJSURZIOUXUGAL-UHFFFAOYSA-N	GJSURZIOUXUGAL	Clc1cccc(Cl)c1NC1=NCCN1	Clc1cccc(Cl)c1NC1=NCCN1	clonidine	"['clonidine', '4205-90-7', 'Clonidin', 'Chlornidinum', 'N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine', 'Catapres', 'Catapres-TTS', 'Adesipress', 'Catarpres', 'Catarpresan', 'Duraclon', 'ST-155-BS', 'ST 155BS', '2-(2,6-Dichloroanilino)-2-imidazoline', 'CATAPRES-TTS-1', 'CATAPRES-TTS-2', 'CATAPRES-TTS-3', 'Clonidina', 'Clonidinum', 'Clonidinum [INN-Latin]', 'Catarpres-TTS', 'clonidine (amino form)', 'SKF 34427', 'Nexiclon XR', 'Clonidinhydrochlorid', 'CCRIS 7787', '2-((2,6-Dichlorophenyl)imino)imidazolidine', 'Clonidina [INN-Spanish]', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro-', '2-(2,6-Dichloroanilino)-1,3-diazacyclopentene-(2)', 'HSDB 3040', 'M-5041T', '2,6-Dichloro-N-2-imidazolidinylidenebenzenamine', 'CLORPRES', '734571A', '2-(2,6-Dichlorophenylamino)-2-imidazoline', 'Chlofazoline', 'CHEBI:3757', 'Combipres', 'Clonidine extended release', '2-Imidazoline, 2-(2,6-dichloroanilino)-', 'Benzenamine, 2,6-dichloro-N-2-imidazolidinylidene-', 'UNII-MN3L5RMN02', 'EINECS 224-119-4', 'MN3L5RMN02', '2,6-dichloro-N-imidazolidin-2-ylideneaniline', 'M 5041T', 'ST-155BS', 'DTXSID6022846', 'Catapressan', 'CLONIDINE(200MG)', '2-[(2,6-Dichlorophenyl)imino]imidazoline', 'DTXCID402846', 'Clofenil', 'Klofenil', 'CHEBI:46632', '4205-90-7 (free base)', 'Clonidine [USAN:USP:INN:BAN]', 'NCGC00015268-05', 'Clonidinum (INN-Latin)', '2-[(2,6-Dichlorophenyl)imino]imidazolidine', 'Clonidina (INN-Spanish)', 'CLONIDINE (MART.)', 'CLONIDINE [MART.]', 'CLONIDINE (USP-RS)', 'CLONIDINE [USP-RS]', 'Catapres- TTS', 'CLONIDINE (USP MONOGRAPH)', 'CLONIDINE [USP MONOGRAPH]', 'Clonidine (USAN:USP:INN:BAN)', 'CAS-4205-90-7', 'Catarpres-TTS (TN)', 'CAS-4205-91-8', 'Nexiclon', 'Kapvay&reg', 'SR-01000759380', '3h-clonidine', '[3H]clonidine', 'Clonidine(200 mg)', 'clonidine (imino form)', 'Spectrum_001341', 'Tocris-0690', '2-(2,6-Dichlorophenylimino)imidazolidine', 'starbld0009556', 'CLONIDINE [INN]', 'CLONIDINE [JAN]', 'CLONIDINE [MI]', 'CLONIDINE [HSDB]', 'CLONIDINE [USAN]', 'Prestwick0_000248', 'Prestwick1_000248', 'Prestwick2_000248', 'Prestwick3_000248', 'Spectrum2_001187', 'Spectrum3_000358', 'Spectrum4_000956', 'Spectrum5_000759', 'CLONIDINE [VANDF]', 'Lopac-C-7897', '2-[(2,6-dichlorophenyl)imino]-2-imidazoline', 'CHEMBL134', 'D00281', 'CLONIDINE [WHO-DD]', 'SCHEMBL5982', '2,6-dichloro-N-2-imidazolidinylidenebenzenamide', 'Clonidine Transdermal System', 'Clonidine (JAN/USP/INN)', 'Lopac0_000268', 'BSPBio_000036', 'BSPBio_001588', 'BSPBio_002055', 'GTPL516', 'KBioGR_000308', 'KBioGR_001572', 'KBioSS_000308', 'KBioSS_001821', 'MLS006011925', 'BIDD:GT0547', 'DivK1c_000774', 'SPBio_001233', 'SPBio_002255', 'BPBio1_000040', 'CLONIDINE [ORANGE BOOK]', 'BDBM14062', 'CHEBI:46631', 'KBio1_000774', 'KBio2_000308', 'KBio2_001821', 'KBio2_002876', 'KBio2_004389', 'KBio2_005444', 'KBio2_006957', 'KBio3_000615', 'KBio3_000616', 'KBio3_001275', 'C02AC01', 'N02CX02', 'S01EA04', 'NINDS_000774', 'Bio1_000470', 'Bio1_000959', 'Bio1_001448', 'Bio2_000308', 'Bio2_000788', 'HMS1361P10', 'HMS1791P10', 'HMS1989P10', 'HMS2089G11', 'HMS3402P10', 'BCP07223', 'CLONIDINE, Clonidine hydrochloride', 'Tox21_110118', 'BDBM50016897', 'BDBM50225285', 'MFCD00055059', 'AKOS001595470', 'AKOS015960367', 'Tox21_110118_1', 'CCG-204363', 'DB00575', 'SDCCGSBI-0050256.P005', 'IDI1_000774', 'IDI1_034058', 'MRF-0000018', 'NCGC00015268-01', 'NCGC00015268-02', 'NCGC00015268-03', 'NCGC00015268-04', 'NCGC00015268-06', 'NCGC00015268-07', 'NCGC00015268-08', 'NCGC00015268-12', 'NCGC00024734-01', 'NCGC00024734-02', 'NCGC00024734-03', 'NCGC00024734-04', 'NCGC00024734-05', 'NCGC00179680-01', 'NCGC00179680-02', 'NCGC00179680-03', 'NCGC00179680-05', 'HY-12721', 'SMR001550184', 'SY267931', '2-(2,6-dichlorophenylimino)-imidazolidine', 'SBI-0050256.P004', '2-(2,6-dichlorophenyl-imino)-imidazolidine', 'AB00514634', 'CS-0012297', 'N-(2,6-dichlorophenyl)imidazolidin-2-imine', 'NS00010455', ""2-(2',6'-dichlorophenylamino)-2-imidazoline"", '2-[(2,6-dichlorophenyl)imino]-imidazolidine', 'Clonidine Transdermal System USP, 0.1 mg/day', 'Clonidine Transdermal System USP, 0.2 mg/day', 'Clonidine Transdermal System USP, 0.3 mg/day', 'F74813', 'AB00053441_03', 'AB00514634-07', 'AB00514634-08', 'AB00514634_09', 'EN300-8686697', '(2,6-Dichlorophenyl)imidazolidin-2-ylidene amine', 'L000193', 'Q412221', '(2,6-dichloro-phenyl)-imidazolidin-2-ylidene-amine', 'SR-01000759380-4', '2-IMIDAZOLINE, 2-(2,6-DICHLOROPHENYLAMINO)-', 'BRD-K98530306-001-02-1', 'BRD-K98530306-003-05-0', 'BRD-K98530306-003-07-6', '2-Imidazoline, 2-(2,6-dichloroanilino)- (7CI,8CI)', 'N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine #', '1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro- (9CI)', 'CLD', 'clonidine', 'Clonidine', '4205-90-7']"	229.017353	1.98389	positive	mcedrug	pluskal_fda_drugs_5005_J19_id
TZRHLKRLEZJVIJ-UHFFFAOYSA-N	TZRHLKRLEZJVIJ	CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1	CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1	Parecoxib	['Parecoxib', '198470-84-7', 'SC-69124', 'Xapit', 'SC 69124', 'Valus-P', 'Vorth-P', 'Rayzon', 'CHEBI:73038', 'N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide', 'N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide', '9TUW81Y3CE', 'N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide', 'Propanamide, N-((4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)-', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-', 'Parocoxib', 'N-((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)propionamide', 'N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamide', 'parecoxibum', 'Parecoxib [USAN:INN:BAN]', 'Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-; N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide; Parecoxib; SC 69124; Valus-P; Vorth-P', 'PARECOXIB [INN]', 'PARECOXIB [MI]', 'Parecoxib (USAN/INN)', 'PARECOXIB [USAN]', 'UNII-9TUW81Y3CE', 'PARECOXIB [WHO-DD]', 'SCHEMBL9529', 'PARECOXIB [EMA EPAR]', 'GTPL2895', 'CHEMBL1206690', 'DTXSID1044229', 'TZRHLKRLEZJVIJ-UHFFFAOYSA-N', 'HMS3741C09', 'HMS3885L14', 'AMY42103', 'BCP07254', 'EX-A1993', 'BDBM50506744', 'MFCD25976408', 's4656', 'AKOS025401810', 'CCG-268299', 'CS-1959', 'DB08439', 'SC69124', 'NCGC00181773-03', 'NCGC00181773-05', 'NCGC00378576-02', 'Parecoxib 100 microg/mL in Acetonitrile', 'AC-25842', 'AS-72353', 'HY-17474', 'FT-0697932', 'NS00004159', 'Parecoxib, VETRANAL(TM), analytical standard', 'D03716', 'A854884', 'EN300-20600171', 'Q347941', 'J-523329', 'BRD-K13800121-236-01-7', 'Z2588040125', 'N-[4-(5-Methyl-3-phenyl-oxazol-4-yl)phenyl]sulfonylpropanamde', 'N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide', 'N-[[4-(5-methyl-3-phenyl-4-isoxazolyl) phenyl] sulfonyl] propanamide', 'N-?[[4-?(5-?Methyl-?3-?phenyl-?4-?isoxazolyl)?phenyl]?sulfonyl]?propanamide', 'PXB', 'Parecoxib', 'Parecoxib', '198470-84-7']	370.098728	2.609160000000001	both	mcedrug	pluskal_fda_drugs_5005_J19_id
VMMKGHQPQIEGSQ-UHFFFAOYSA-N	VMMKGHQPQIEGSQ	O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O	O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O	Minodronic acid	"['Minodronic acid', 'Minodronate', '180064-38-4', '(1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonic acid', 'Recalbon', 'Bonoteo', '127657-42-5', 'BPH 261', 'ONO 5920', 'Ono-5920', 'Phosphonic acid, (1-hydroxy-2-imidazo(1,2-a)pyridin-3-ylethylidene)bis-', 'YH 529', 'YM 529', 'YM-529', 'Minodronic acid [INN]', '(1-hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphonoethyl)phosphonic acid', 'NSC-725590', '40SGR63TGL', 'DTXSID4048779', 'Phosphonic acid, (1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis-', '(1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonic acid', ""Phosphonic acid, P,P'-(1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis-"", 'NCGC00183829-01', '(1-Hydroxy-2-Imidazo[1,2-A]pyridin-3-Ylethane-1,1-Diyl)bis(Phosphonic Acid)', 'YM529', 'UNII-40SGR63TGL', 'minodronic-acid', 'Onobis', 'C9H12N2O7P2', ""Phosphonic acid, P,P'-(1-hydroxy-2-imidazo(1,2-a)pyridin-3-ylethylidene)bis-"", 'M0N', 'bisphosphonate, 57', 'NSC725590', 'YH-529', 'MINODRONIC ACID [MI]', 'Minodronic acidMinodronic acid', 'SCHEMBL145238', 'CHEMBL319144', 'GTPL3164', 'DTXCID4028705', 'MINODRONIC ACID [MART.]', 'BDBM25308', 'MINODRONIC ACID [WHO-DD]', 'VMMKGHQPQIEGSQ-UHFFFAOYSA-N', 'Tox21_113255', 'MFCD00890772', 's5057', '(1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonicacid', 'AKOS015856182', 'AM84629', 'DB06548', 'NSC 725590', 'AC-24008', 'AS-73348', 'HY-16322', '(1-Hydroxy-2-imidazo[1,1-bisphos phonate', 'CAS-180064-38-4', 'CS-0006290', 'M2360', 'NS00069233', 'C73434', 'YM-529; ONO-5920; YH-529', 'A812516', 'Q2823280', '(1-HYDROXY-2-IMIDAZO(1,2-A)PYRIDIN-3-YLETHYLIDENE)DIPHOSPHONIC ACID', '(2-imidazo[1,2-a]pyridin-3-yl-1-oxidanyl-1-phosphono-ethyl)phosphonic acid', '[1-hydroxy-2-(3-imidazo[1,2-a]pyridinyl)-1-phosphonoethyl]phosphonic acid', '1-Hydroxy-2-[imidazo[1,2-a]pyridin-3-yl]ethylidene-1,1-diphosphonic Acid', '(1-hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)bis(phosphonic acid)', 'Minodronic acid', 'Minodronic acid', '180064-38-4']"	322.011974	-0.3906200000000001	missing	mcedrug	pluskal_fda_drugs_5005_J19_id
IUEWXNHSKRWHDY-UHFFFAOYSA-N	IUEWXNHSKRWHDY	CCCS(=O)(=O)NC1CC(N(C)c2c3cc[nH]c3ncn2)C1	CCCS(=O)(=O)NC1CC(N(C)c2c3cc[nH]c3ncn2)C1	Abrocitinib	['Abrocitinib', '1622902-68-4', 'PF-04965842', 'Cibinqo', 'N-[cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide', 'Abrocitinib [USAN]', '73SM5SF3OR', 'CHEMBL4101725', 'PF-04965842 (Abrocitinib)', 'N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide', 'N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide', '1-Propanesulfonamide, N-(cis-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)cyclobutyl)-', 'N-(3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide, cis-', 'N-[cis-3-(Methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]-1-propanesulfonamide', 'UNII-73SM5SF3OR', 'N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide', 'N-(cis-3-(Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide', 'D7D', 'N-((1S,3S)-3-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)CYCLOBUTYL)PROPANE-1-SULFONAMIDE', 'N-((1s,3s)-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide', 'ABROCITINIB [INN]', 'ABROCITINIB [JAN]', 'Abrocitinib (JAN/USAN)', 'ABROCITINIB [WHO-DD]', 'GTPL9991', 'CHEMBL3655081', 'SCHEMBL15970412', 'SCHEMBL15970413', 'PF-04965842(Abrocitinib)', 'BDBM159748', 'BDBM642616', 'DTXSID301126581', 'BCP30441', 'EX-A3037', 'XPC90268', 'AC8575', 'BDBM50243847', 'MFCD30187577', 's8765', 'ZB1566', 'DB14973', 'SB18849', 'compound 25 [PMID: 29298069]', 'NCGC00601823-02', 'US20230416237, Example abrocitinib', 'AC-36318', 'AS-84437', 'SY248874', 'HY-107429', 'CS-0028460', 'PF04965842', 'D11400', 'US9035074, 2', 'A936574', 'PF-04965842, >=98% (HPLC)', 'PF-04965842PF-04965842', 'PF-04965842; PF 04965842; PF04965842', 'N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-1-propanesulfonamide', 'N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-propane-1-sulfonamide', 'Abrocitinib;N-[cis-3-(Methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]-1-propanesulfonamide', 'Abrocitinib', 'Abrocitinib', '1622902-68-4']	323.141596	0.4454700000000001	both	mcedrug	pluskal_fda_drugs_5005_J20_id
QSLMDECMDJKHMQ-UHFFFAOYSA-N	QSLMDECMDJKHMQ	CNCCCC12CCC(c3ccccc31)c1ccccc12	CNCCCC12CCC(c3ccccc31)c1ccccc12	maprotiline	['maprotiline', '10262-69-8', 'Maprotylina [Polish]', 'Maprotylina', 'Maprotilinum [INN-Latin]', 'Maprotilina [INN-Spanish]', '9,10-Ethanoanthracene-9(10H)-propanamine, N-methyl-', '276-Ba', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propylamine', 'CHEBI:6690', 'Maprotiline (USAN)', '3-(9,10-Dihydro-9,10-ethanoanthracen-9-yl)propylmethylamine', '2U1W68TROF', '9,10-Ethanoanthracene-9(10H)-propylamine, N-methyl-', 'DTXSID7045029', 'BA-34276 FREE BASE', 'BA-34,276 FREE BASE', 'N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine', 'NCGC00015708-04', 'Maprotilina', 'Maprotilinum', 'BA-34,276 [AS HYDROCHLORIDE]', 'MAPROTILINE [USAN]', 'DTXCID5025029', 'methyl(3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9(14),10,12-hexaen-1-yl}propyl)amine', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propanamine;N-Methyl-9,10-ethanoanthracene-9(10H)-propanamine', 'CAS-10262-69-8', 'EINECS 233-599-4', 'CAS-10347-81-6', 'UNII-2U1W68TROF', 'BRN 2385493', 'Maprotiline [USAN:INN:BAN]', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propanamine', 'Spectrum_000887', 'Tocris-0935', 'MAPROTILINE [MI]', 'Prestwick0_000346', 'Prestwick1_000346', 'Prestwick2_000346', 'Prestwick3_000346', 'Spectrum2_000139', 'Spectrum3_000483', 'Spectrum4_000035', 'Spectrum5_000918', 'Lopac-M-9651', 'MAPROTILINE [INN]', 'C07107', 'MAPROTILINE [VANDF]', 'MAPROTILINE [MART.]', 'Lopac0_000812', 'SCHEMBL33993', 'BSPBio_000411', 'BSPBio_001945', 'KBioGR_000469', 'KBioSS_001367', 'MAPROTILINE [WHO-DD]', 'MLS001201766', 'CHEMBL21731', 'DivK1c_000891', 'SCHEMBL121015', 'SPBio_000218', 'SPBio_002332', '2,6-dimethoxbenzoylacetonitrile', 'BPBio1_000453', 'GTPL2402', 'CHEMBL1201257', 'SCHEMBL21994200', 'HY-B0444A', 'KBio1_000891', 'KBio2_001367', 'KBio2_003935', 'KBio2_006503', 'KBio3_001445', 'BA-34276 [As Hydrochloride]', 'NINDS_000891', 'HMS2089K11', 'HMS2962E12', 'Dibencycladine, Deprilept, Ludiomil', 'Tox21_110200', 'AR-111', 'BDBM50101973', 'BDBM50378025', 'AKOS005530670', 'Tox21_110200_1', 'CCG-204896', 'DB00934', 'SDCCGSBI-0050789.P005', 'IDI1_000891', 'SMP1_000169', 'NCGC00015708-01', 'NCGC00015708-02', 'NCGC00015708-03', 'NCGC00015708-05', 'NCGC00015708-06', 'NCGC00015708-07', 'NCGC00015708-08', 'NCGC00015708-09', 'NCGC00015708-10', 'NCGC00015708-11', 'NCGC00015708-12', 'NCGC00015708-13', 'NCGC00015708-15', 'NCGC00015708-17', 'NCGC00015708-19', 'NCGC00015708-25', 'NCGC00016691-01', 'NCGC00018217-01', 'NCGC00024886-01', 'NCGC00024886-02', 'NCGC00024886-03', 'AC-12507', 'PD132485', 'SMR000641863', 'SBI-0050789.P003', 'AB00514665', 'CS-0013653', 'NS00009793', 'D02566', 'EN300-226729', 'EN300-297414', 'AB00053679-33', 'AB00053679_34', 'AB00053679_35', 'AB01275432-01', 'L001173', 'Q418361', 'J-000745', 'BRD-K03319035-001-01-3', 'BRD-K03319035-003-02-7', 'BRD-K25433859-003-11-4', 'BRD-K25433859-003-14-8', 'methyl({3-[(1r)-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9(14),10,12-hexaen-1-yl]propyl})amine', 'Maprotiline hydrochloride', '10347-81-6', 'Maprotiline Hcl', 'Ludiomil', 'Psymion', 'Deprilept', 'Ciba 34276 Ba', '9-(gamma-Methylaminopropyl)-9,10-dihydro-9,10-ethanoanthracene hydrochloride', 'Maprotilline HCl', 'UNII-7C8J54PVFI', 'Maprotiline (hydrochloride)', 'Maprotiline, HCl', 'EINECS 233-758-8', '7C8J54PVFI', 'NSC-757085', 'BA 34276', 'DTXSID2044507', '9,10-Ethanoanthracene-9(10H)-propanamine, N-methyl-, hydrochloride', 'Maprotiline Hydrochlorine', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propylamine hydrochloride', 'BA-34276', 'MLS000069552', 'MLS000557000', 'Maprotiline.HCl', 'DTXCID0024507', 'BA-34276 HYDROCHLORIDE', 'N-Methyl-9,10-ethanoanthracene-9(10H)-propanamine hydrochloride', '1-(3-Methylaminopropyl)dibenzo(b,e)bicyclo(2.2.2)octadiene hydrochloride', '3-(9,10-ethanoanthracen-9(10H)-yl)-N-methylpropan-1-amine hydrochloride', 'Maprotiline hydrochloride [USP:JAN]', 'MFCD00079464', 'NSC 757085', 'Ba-34,276', 'SMR000058834', 'SMR000148117', '9,10-Ethanoanthracene-9(10H)-propylamine, N-methyl-, hydrochloride', 'Maprotiline hydrochloride (USP:JAN)', 'MAPROTILINE HYDROCHLORIDE (MART.)', 'MAPROTILINE HYDROCHLORIDE [MART.]', '1-(3-MethylaMinopropyl)dibenzo[b,e]bicyclo[2.2.2]octadienehydrochloride;1-(3-MethylaMinopropyl)dibenzo[b,e]bicyclo[2.2.2]octadienehydrochloride', 'MAPROTILINE HYDROCHLORIDE (USP-RS)', 'MAPROTILINE HYDROCHLORIDE [USP-RS]', 'methyl(3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9(14),10,12-hexaen-1-yl}propyl)amine hydrochloride', 'MAPROTILINE HYDROCHLORIDE (EP MONOGRAPH)', 'MAPROTILINE HYDROCHLORIDE [EP MONOGRAPH]', 'MAPROTILINE HYDROCHLORIDE (USP MONOGRAPH)', 'MAPROTILINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000076016', 'MaprotilineHCl', 'Maprotiline hydrochloride [JAN]', '1-(3-methylaminopropyl)dibenzo[b,e]bicyclo[2.2.2]octadiene hydrochloride', 'Ludiomil (TN)', 'Prestwick_749', 'CPD000148117', 'Opera_ID_513', 'Opera_ID_1466', 'Hydrochloride, Maprotiline', 'MLS000758284', 'MLS001148189', 'MLS001423998', 'SCHEMBL121014', 'SPECTRUM1500373', 'REGID_for_CID_71478', 'CHEBI:6691', 'CHEMBL1200427', 'CHEMBL1237135', 'Maprotiline HCl;Ludiomil;Psymion', 'HMS1569E13', 'HMS1920J13', 'KUC112481C', 'Pharmakon1600-01500373', 'Maprotiline, Ludiomil Hydrochloride', 'BCP23366', 'HY-B0444', 'STR09724', 'Tox21_300992', 'Tox21_500812', 'CCG-38957', 'NSC757085', 's2517', 'MAPROTILINE HYDROCHLORIDE [MI]', 'Maprotiline.HCl, 1mg/ml in Methanol', 'AKOS015961872', 'AKOS015994755', 'Maprotiline hydrochloride (JP17/USP)', 'AC-8249', 'BCP9000894', 'CCG-220346', 'KS-5095', 'LP00812', 'NC00056', 'MAPROTILINE HYDROCHLORIDE [VANDF]', 'NCGC00094145-01', 'NCGC00094145-02', 'NCGC00094145-03', 'NCGC00094145-04', 'NCGC00254894-01', 'NCGC00261497-01', 'BM164655', 'KSC-315-031-', 'MAPROTILINE HYDROCHLORIDE [WHO-DD]', 'BCP0726000234', 'EU-0100812', 'FT-0659758', 'M2527', 'NS00086497', 'SW196892-3', 'D00818', 'EN300-226728', 'EN300-297428', 'M 9651', 'MAPROTILINE HYDROCHLORIDE [ORANGE BOOK]', 'T71539', 'Maprotiline hydrochloride, >99% (HPLC), powder', 'A907819', 'SR-01000000134', 'J-000980', 'SR-01000000134-3', 'SR-01000076016-1', 'SR-01000076016-3', 'Q27268058', 'Z2311574250', 'Maprotiline Hydrochloride 1.0 mg/ml in Methanol (as free base)', '3-(9,10-ethanoanthracen-9(10H)-yl)-N-methylpropan-1-aminehydrochloride', 'Maprotiline hydrochloride, European Pharmacopoeia (EP) Reference Standard', '3-(9,10-Dihydro-9,10-ethanoanthracen-9-yl)-N-methylpropylamine  monohydrochloride', 'Maprotiline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Hydron;N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;chloride', 'methyl({3-[(1r)-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9(14),10,12-hexaen-1-yl]propyl})amine hydrochloride', 'methyl(3-{tetracyclo[6.6.2.0(2),?.0?,(1)?]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propyl)amine hydrochloride', 'N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride', 'maprotiline', 'Maprotiline (hydrochloride)', '10347-81-6']	277.18305	3.992560000000004	positive	mcedrug	pluskal_fda_drugs_5005_J20_id
XSDQTOBWRPYKKA-UHFFFAOYSA-N	XSDQTOBWRPYKKA	NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1	NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1	AMILORIDE	['AMILORIDE', '2609-46-3', 'Amipramidin', 'Guanamprazin', 'Guanamprazine', 'Amipramizid', 'Midamor', 'Amilorida', 'Amipramizide', '3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide', 'Amiloridum', 'Amyloride', 'Amiclaran', 'Amiloridum [INN-Latin]', 'Amilorida [INN-Spanish]', 'N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide', 'N-Amidino-3,5-diamino-6-chlorpyrazincarboxamid', 'CCRIS 6545', 'UNII-7DZO8EB0Z3', 'Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-', '3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide', 'EINECS 220-024-7', '7DZO8EB0Z3', 'Amiloride (INN)', 'CHEBI:2639', 'DTXSID9043853', '3,5-Diamino-N-(aminoiminomethyl)-6-chloropyrazinecarboxamide', 'MK-870', 'CHEMBL945', '137053-86-2', 'DTXCID7023853', 'NCGC00015089-08', 'AMILORIDE [INN]', 'Amiloridum (INN-Latin)', 'Amilorida (INN-Spanish)', 'Amiloride [INN:BAN]', 'AMIPRAMIDINE', '3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide', 'Amiclaran (TN)', 'CAS-2609-46-3', 'Amilorid', 'AmilorideHCl', '3,5-diamino-N-(amino(imino)methyl)-6-chloropyrazine-2-carboxamide', 'Amikal (Hydrochloride dihydrate)', 'Midamor (Hydrochloride dihydrate)', 'MK-870 (Hydrochloride dihydrate)', 'Amipramidin, Midamor', 'N-amidino-3,5-diamino-6-chloro-2-pyrazinecarboxamide', 'Spectrum_000034', 'Tocris-0890', '1f5l', 'AMILORIDE [MI]', 'Prestwick0_000007', 'Prestwick1_000007', 'Prestwick2_000007', 'Prestwick3_000007', 'Spectrum2_000118', 'Spectrum3_000293', 'Spectrum4_000132', 'Spectrum5_000776', 'AMILORIDE [VANDF]', 'Lopac-A-7410', 'AMILORIDE [WHO-DD]', 'Lopac0_000111', 'SCHEMBL27562', 'BSPBio_000013', 'BSPBio_001572', 'BSPBio_001826', 'KBioGR_000292', 'KBioGR_000544', 'KBioSS_000292', 'KBioSS_000394', 'MLS001060798', 'BIDD:GT0466', 'DivK1c_000182', 'SPBio_000136', 'SPBio_001934', 'BPBio1_000015', 'GTPL2421', 'BCBcMAP01_000101', 'BDBM16173', 'KBio1_000182', 'KBio2_000292', 'KBio2_000394', 'KBio2_002860', 'KBio2_002962', 'KBio2_005428', 'KBio2_005530', 'KBio3_000583', 'KBio3_000584', 'KBio3_001326', 'C03DB01', 'NINDS_000182', 'Bio1_000359', 'Bio1_000848', 'Bio1_001337', 'Bio2_000292', 'Bio2_000772', 'HMS1791O14', 'HMS1989O14', 'HMS2089H05', 'HMS2213E05', 'HMS3355K04', 'BCP16815', 'HY-B0285', 'Tox21_110080', 'AKOS015961348', 'Tox21_110080_1', 'CCG-204206', 'DB00594', 'SB74937', 'SDCCGSBI-0050099.P005', 'IDI1_000182', 'IDI1_034042', 'NCGC00015089-01', 'NCGC00015089-02', 'NCGC00015089-03', 'NCGC00015089-04', 'NCGC00015089-05', 'NCGC00015089-06', 'NCGC00015089-07', 'NCGC00015089-09', 'NCGC00015089-11', 'NCGC00015089-12', 'NCGC00015089-13', 'NCGC00015089-14', 'NCGC00015089-15', 'NCGC00015089-16', 'NCGC00015089-17', 'NCGC00015089-24', 'NCGC00024443-02', 'NCGC00024443-05', 'NCGC00024443-06', 'NCGC00024443-07', 'NCGC00024443-09', 'AC-13631', 'LS-13128', 'SMR000486264', '(3,5-Diamino-6-chloropyrazinoyl)guanidine', 'SBI-0050099.P004', 'N-amidino-3,5-diamino-6-chloropyrazinamide', 'AB00053415', 'NS00002250', 'C06821', 'D07447', 'EN300-149459', 'AB00053415-24', 'AB00053415-25', 'AB00053415_26', 'AB00053415_27', 'AB00053415_28', 'Q419995', 'J-016249', 'BRD-K97181089-003-02-3', 'BRD-K97181089-310-03-0', 'N-amidino 3,5-diamino-6-chloro-2-pyrazinecarboxamide', 'F2173-0531', 'N-(3,5-Diamino-6-chloro-pyrazine-2-carbonyl)-guanidine', '3,5-diamino-N-carbamimidoyl-6-chloro-pyrazine-2-carboxamide', '3, 5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide', '3,5-diamino-6-chloro-N-(diaminomethylene)pyrazinamide;hydrochloride', 'Amiloride (hydrochloride)', '2016-88-8', 'AMILORIDE', 'Amiloride (hydrochloride)', '2016-88-8']	229.047886	-2.1079300000000005	both	mcedrug	pluskal_fda_drugs_5005_J20_id
GMZVRMREEHBGGF-UHFFFAOYSA-N	GMZVRMREEHBGGF	NC(=O)CN1CCCC1=O	NC(=O)CN1CCCC1=O	piracetam	['piracetam', '7491-74-9', '2-(2-oxopyrrolidin-1-yl)acetamide', 'Nootropil', '2-Oxo-1-pyrrolidineacetamide', 'Nootropyl', 'Pyracetam', '1-Pyrrolidineacetamide, 2-oxo-', 'Normabrain', 'Gabacet', 'Pyramem', 'Ciclofalina', 'Euvifor', 'Genogris', 'Nootron', 'Pirazetam', 'Pirroxil', '2-Pyrrolidinoneacetamide', 'Myocalm', '2-Pyrrolidoneacetamide', '2-Oxo-pyrrolidine acetamide', 'Piracetamum', 'Breinox', 'Naofukang', 'Cl-871', '1-Acetamido-2-pyrrolidinone', '2-Oxo-pyrrolidin-1-ylacetamide', '2-Ketopyrrolidine-1-ylacetamide', 'UCB 6215', 'UCB-6215', 'KT-801', 'EINECS 231-312-7', 'UNII-ZH516LNZ10', 'NSC-758191', '2-(2-Oxopyrrolidino)acetamide', 'BRN 1526393', 'ZH516LNZ10', 'MLS000069719', 'HSDB 7529', 'SMR000058196', 'DTXSID5044491', '5-21-06-00360 (Beilstein Handbook Reference)', '2-(2-Oxo-1-pyrrolidinyl)acetamide', 'MFCD00079246', 'NSC 758191', 'NCGC00015821-02', 'CAS-7491-74-9', 'PIRACETAM (MART.)', 'PIRACETAM [MART.]', 'Naofukang [Chinese]', 'DTXCID3024491', 'PIRACETAM (EP MONOGRAPH)', 'PIRACETAM [EP MONOGRAPH]', '2-(2-oxo-pyrrolidin-1-yl)acetamide', 'Cerebroforte', 'Avigilen', 'Nootrop', 'Norzetam', 'Axonyl', 'Geram', 'Piracetamum [INN-Latin]', '2-Pyrrolidone-N-Acetamide', 'SR-01000076071', 'Encetrop', 'Piracetam [USAN:INN:BAN]', 'Piracetam,(S)', 'Prestwick_870', 'Myocalm (TN)', 'Piracetam, EP6.0', 'Spectrum_001421', 'PIRACETAM [INN]', 'PIRACETAM [JAN]', 'PIRACETAM [MI]', 'PIRACETAM [HSDB]', 'PIRACETAM [INCI]', 'PIRACETAM [USAN]', 'Opera_ID_1766', 'Prestwick0_000537', 'Prestwick1_000537', 'Prestwick2_000537', 'Prestwick3_000537', 'Spectrum2_001074', 'Spectrum3_001523', 'Spectrum4_000742', 'Spectrum5_001037', 'Lopac-P-5295', 'cid_4843', 'PIRACETAM [WHO-DD]', 'Lopac0_000949', 'Oprea1_512927', 'SCHEMBL20172', 'BSPBio_000553', 'BSPBio_002906', 'KBioGR_001064', 'KBioSS_001901', 'Piracetam (JAN/USAN/INN)', '2-Oxo-1-pyrrolidinylacetamide', 'CHEMBL36715', 'DivK1c_000259', 'SPECTRUM1502195', 'SPBio_001088', 'SPBio_002474', '2-(2-ketopyrrolidino)acetamide', 'BPBio1_000609', 'GTPL4288', 'BDBM62877', 'CHEBI:32010', 'Cl-781', 'HMS500M21', 'KBio1_000259', 'KBio2_001901', 'KBio2_004469', 'KBio2_007037', 'KBio3_002406', 'N06BX03', 'NINDS_000259', 'HMS1569L15', 'HMS1921L12', 'HMS2092D18', 'HMS2096L15', 'HMS2230B24', 'HMS3262N20', 'HMS3371G01', 'HMS3657A05', 'HMS3713L15', 'HMS3885I07', 'Pharmakon1600-01502195', 'BCP28414', 'HY-B0585', 'Tox21_110229', 'Tox21_301990', 'Tox21_500949', 'CCG-39282', 'HB0507', 'NSC758191', 's3070', 'AKOS001038683', 'Tox21_110229_1', '2-(2-Oxo-1-pyrrolidinyl)acetamide #', 'DB09210', 'LP00949', 'SDCCGSBI-0050923.P004', 'IDI1_000259', 'NCGC00015821-01', 'NCGC00015821-03', 'NCGC00015821-04', 'NCGC00015821-05', 'NCGC00015821-06', 'NCGC00015821-07', 'NCGC00015821-08', 'NCGC00015821-10', 'NCGC00015821-21', 'NCGC00094253-01', 'NCGC00094253-02', 'NCGC00094253-03', 'NCGC00094253-04', 'NCGC00255727-01', 'NCGC00261634-01', 'AC-33158', 'AS-13920', 'BP166248', 'SY066794', 'SBI-0050923.P003', 'AB00052287', 'EU-0100949', 'NS00000504', 'P2880', 'SW196995-3', '2-(2-oxidanylidenepyrrolidin-1-yl)ethanamide', 'EN300-17044', 'Piracetam, VETRANAL(TM), analytical standard', 'D01914', 'P 5295', 'AB00052287_12', 'A838261', 'AE-641/30117005', 'Q410069', 'SR-01000076071-1', 'SR-01000076071-4', 'SR-01000076071-6', 'W-104408', 'BRD-K19456237-001-22-7', 'Z56865289', 'Piracetam, European Pharmacopoeia (EP) Reference Standard', 'piracetam', 'Piracetam', '7491-74-9']	142.074228	-0.9059000000000004	missing	mcedrug	pluskal_fda_drugs_5005_J20_id
XFALPSLJIHVRKE-GFCCVEGCSA-N	XFALPSLJIHVRKE	Cn1nnc(-c2ncc(-c3c(F)cc(N4CC(CO)OC4=O)cc3)cc2)n1	Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](CO)OC4=O)cc3)cc2)n1	Tedizolid	['Tedizolid', 'Torezolid', '856866-72-3', 'TR-700', 'DA-7157', 'TR 700', 'CHEBI:82717', 'Da 7157', 'UNII-97HLQ82NGL', '97HLQ82NGL', 'previously torezolid', 'DTXSID10234975', 'TR700', '(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '(R)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-(hydroxymethyl)oxazolidin-2-one', '2-Oxazolidinone, 3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl)phenyl)-5-(hydroxymethyl)-, (5R)-', '(5R)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-(hydroxymethyl)oxazolidin-2-one', '(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-(hydroxymethyl)oxazolidin-2-one', '3-(3-fluoro-4-(6-(2-methyl-2h-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-hydroxymethyloxazolidin-2-one', 'Tedizolid [USAN:INN]', 'tedizolidum', '(5R)-3-(3-fluoro-4-(6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl)phenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '(5R)-3-{3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)oxazolidin-2-one', 'torezolid; Sivextro', 'TEDIZOLID [INN]', 'TEDIZOLID [MI]', 'Tedizolid (USAN/INN)', 'TEDIZOLID [USAN]', 'TEDIZOLID [VANDF]', 'TEDIZOLID [WHO-DD]', 'SCHEMBL440398', 'CHEMBL1257051', 'GTPL10865', 'DTXCID40157466', 'J01XX11', 'XFALPSLJIHVRKE-GFCCVEGCSA-N', 'BCP02830', 'EX-A5826', 'BDBM50491954', 'MFCD19442562', 's5278', 'AKOS025401974', 'CCG-268294', 'CS-0687', 'DB14569', 'NCGC00379072-02', '(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one', 'AC-27738', 'AS-56108', 'HY-14855', 'NS00133770', 'D09685', 'EN300-18530167', 'Q7825683', '(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one', '(R)-3-(4-(2-(2-methyltetrazol-5-yl)pyridin-5-yl)-3-fluorophenyl)-5-hydroxymethyl oxazolidin-2-on', '(R)-3-(4-(2-(2-methyltetrazol-5-yl)pyridin-5-yl)-3-fluorophenyl)-5-hydroxymethyl oxazolidin-2-one', 'U7V', 'Tedizolid', 'Tedizolid', '856866-72-3']	370.118967	0.2550499999999996	positive	mcedrug	pluskal_fda_drugs_5005_J20_id
GIIZNNXWQWCKIB-UHFFFAOYSA-N	GIIZNNXWQWCKIB	OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1	OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1	Salmeterol	"['Salmeterol', '89365-50-4', 'Serevent', 'Astmerole', 'Aeromax', 'Salmeterolum [Latin]', 'Salmeterolum', 'GR 33343X', '2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol', 'SALMATEROL', 'SN408D', 'HSDB 7315', 'UNII-2I4BC502BT', 'GR 33343 X', '2I4BC502BT', 'DTXSID6023571', 'GR-33343-X', '2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol', '(+-)-4-Hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol', 'DTXCID803571', 'CHEBI:64064', 'Salmeterolum (Latin)', '1,3-Benzenedimethanol, 4-hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-', '4-(1-hydroxy-2-(6-(4-phenylbutoxy)hexylamino)ethyl)-2-(hydroxymethyl)phenol', '2-(hydroxymethyl)-4-[1-hydroxy-2-({6-[(4-phenylbutyl)oxy]hexyl}amino)ethyl]phenol', '4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol', 'SMR000466295', 'SR-01000076139', 'Salmeterol (USAN/INN)', 'Salmeterol [USAN:INN:BAN]', '(rs)-salmeterol', 'NCGC00025247-01', '(+-)-salmeterol', '3-Benzenedimethanol, 4-hydroxy-?1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-; 1,3-Benzenedimethanol, 4-hydroxy-?1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (+/-)-; GR 33343X; Salmeterol; GR 33343X', '4-hydroxy-alpha1-', ""(+-)-4-Hydroxy-alpha'-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol"", 'CPD000466295', 'SALMETEROL [MI]', 'SALMETEROL [INN]', 'Prestwick3_000945', 'Salmeterol Dimer Impurity', 'SALMETEROL [HSDB]', 'SALMETEROL [USAN]', 'SALMETEROL [VANDF]', 'S 2692', 'SCHEMBL4767', 'CHEMBL1263', 'SALMETEROL [WHO-DD]', 'Lopac0_001100', 'BSPBio_000910', 'GTPL559', 'MLS000759000', 'MLS001424322', '(+/-)-4-hydroxy-alpha1-', 'BPBio1_001002', 'CHEBI:9011', 'Salmeterol Xinafoate Impurity 1', 'BDBM25771', 'R03AC12', 'HMS2052H13', 'HMS2090E17', 'HMS2097N12', 'HMS3268K19', 'HMS3394H13', 'HMS3412P13', 'HMS3714N12', 'HMS3886G10', 'AMY37616', 'BCP04199', 'EX-A4409', 'GR33343XGR33343X', 'Tox21_113584', 'MFCD00867037', 's5527', 'AKOS005561914', 'CCG-101194', 'CCG-205176', 'DB00938', 'NC00444', 'SDCCGSBI-0633788.P001', '1,3-Benzenedimethanol, 4-hydroxy-.alpha.1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-', 'MRF-0000468', 'NCGC00015938-03', 'NCGC00025247-02', '1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-', '1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl-, (+-)-', 'AS-56157', 'HY-14302', 'Salmeterol 100 microg/mL in Acetonitrile', 'CAS-89365-50-4', 'AB00513972', 'NS00010340', 'C07241', 'C77008', 'D05792', 'AB00513972-07', 'EN300-18530979', 'L000532', 'Q424333', 'Q-101428', 'SR-01000076139-2', 'SR-01000076139-6', 'BRD-A01320529-001-05-9', '2-hydroxymethyl-4-{1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl}phenol', '(RS)-4-hydroxy-alpha(1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol', '( inverted question mark) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol; GR 33343X', '(+-)-4-hydroxy-alpha(1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha(1)-diol', '1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylol-phenol', 'Salmeterol (xinafoate)', '94749-08-3', 'Salmeterol', 'Salmeterol (xinafoate)', '94749-08-3']"	415.272259	3.4808600000000025	both	mcedrug	pluskal_fda_drugs_5005_J20_id
BCFGMOOMADDAQU-UHFFFAOYSA-N	BCFGMOOMADDAQU	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	Lapatinib	['Lapatinib', '231277-92-2', 'Lapatinib Ditosylate', 'Tykerb', 'GW572016', 'GW 572016', 'Lapatinib [INN]', 'Lapatinib base', 'GW-572016', 'Lapatinib (INN)', 'Lapatinib free base', 'N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine', 'Lapatinib (free base)', '231277-92-2 (free base)', 'GSK572016', 'MFCD09264194', 'FMM', 'N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE', 'CHEMBL554', 'DTXSID7046675', 'CHEBI:49603', 'GW 282974X', '0VUA21238F', 'NSC745750', 'GSK-572016', 'GW-572016X', '1210608-87-9', 'N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine', 'NCGC00167507-01', '913989-15-8', 'DTXCID5026675', '4-Quinazolinamine, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-', '4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-', 'N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine', 'N-(3-Chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-((2-methylsulfonylethylamino)methyl)-2-furyl)quinazolin-4-amine', 'n-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-4-quinazolinamine', 'N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'GSK 572016', 'CAS-231277-92-2', 'GW-2016', 'Lapatinib [INN:BAN]', 'C29H26ClFN4O4S', 'UNII-0VUA21238F', 'Lapatinib?', 'HSDB 8209', '1xkk', 'N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'Lapatinib, Free base', 'nchembio866-comp20', 'Kinome_3684', 'Kinome_3685', 'Lapatinib base- Bio-X', 'LAPATINIB [MI]', 'LAPATINIB [VANDF]', 'LAPATINIB [WHO-DD]', 'SCHEMBL8100', 'Lapatinib (GW572016)', 'LAPATINIB [EMA EPAR]', 'BDBM5445', 'cid_208908', 'GTPL5692', 'EX-A402', 'BCFGMOOMADDAQU-UHFFFAOYSA-N', 'BCPP000188', 'BCPP000189', 'HMS2089H10', 'HMS3244N06', 'HMS3244N10', 'HMS3244N14', 'HMS3744K11', 'Tykerb (TN) (Glaxo Smith Kline)', 'BCP01874', 'Tox21_112505', 'NSC800780', 'AKOS005145766', 'Tox21_112505_1', 'AC-1314', 'BCP9000837', 'BCP9000838', 'CCG-270133', 'DB01259', 'NSC-745750', 'NSC-800780', 'SB16918', 'NCGC00167507-02', 'NCGC00167507-03', 'NCGC00167507-04', 'NCGC00167507-09', 'AS-14065', 'BC164610', 'HY-50898', 'N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(5-((2-(methylsulfonyl)ethylamino)methyl)furan-2-yl)quinazolin-4-amine', 'N-(3-Chloro-4-{[(3-fluorophenyl)methyl]oxy}phenyl)-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furanyl]-4-quinazolinamine', 'AM20090641', 'L0360', 'NS00003012', 'SW199101-5', 'A25184', 'D08108', 'EN300-117254', 'AB01273965-01', 'AB01273965-02', 'AB01273965-03', 'AB01273965_04', 'AB01273965_05', 'Q420323', 'Q-101353', 'SR-05000001472-1', 'BRD-K19687926-001-01-7', 'BRD-K19687926-379-02-5', '1092929-10-6', 'GW-2016;N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine;4-[[3-Chloro-4-(3-fluorobenzyloxy)phenyl]amino]-6-[5-[[(2-methanesulfonylethyl)amino]methyl]furan-2-yl]quinazoline', 'N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl] quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluoro-benzyl)oxy]phenyl}-6-[5-({2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'Lapatinib (ditosylate)', '388082-77-7', 'Lapatinib', 'Lapatinib (ditosylate)', '388082-77-7']	580.134732	3.9976100000000026	both	mcedrug	pluskal_fda_drugs_5005_J20_id
XGZZHZMWIXFATA-UEZBDDGYSA-N	XGZZHZMWIXFATA	CN(C(=O)C=Cc1cocc1)C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1	CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1	Nalfurafine	['Nalfurafine', '152657-84-6', 'Nalfurafine [INN]', 'TRK 820', 'TRK-820', 'CHEMBL267495', 'XC41AVD567', '(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide', 'MT-9938', 'CHEMBL490665', '(E)-N-((4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)-3-(furan-3-yl)-N-methylacrylamide', '(E)-N-(17-(cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6beta-yl)-3-(furan-3-yl)-N-methylprop-2-enamide', 'TRK-820 (hydrochloride)', '17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-(N-methyl-trans-3-(3-furyl)acrylamido)morphinan hydrochloride', 'UNII-XC41AVD567', 'Nalfurafin', '17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-(N-methyl-trans-3-(3-furyl)acrylamido)morphinan', '17-cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-[N-methyl-trans-3-(3-furyl)acrylamido]morphinan', 'NALFURAFINE [MI]', 'NALFURAFINE [WHO-DD]', 'GTPL1651', 'SCHEMBL7076050', 'TRK820', 'SCHEMBL10029279', 'DTXSID70905119', 'CHEBI:136019', 'XGZZHZMWIXFATA-UEZBDDGYSA-N', 'EX-A5501', 'BDBM50274347', 'BDBM50325534', 'AKOS030526573', 'DB13471', 'NCGC00390266-01', '(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide', 'HY-12745', 'NS00069883', 'Q6960874', '(2E)-N-[(5R,6R)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]-3-(furan-3-yl)-N-methylprop-2-enamide hydrochloride', '2-PROPENAMIDE, N-((5.ALPHA.,6.BETA.)-17-(CYCLOPROPYLMETHYL)-4,5-EPOXY-3,14-DIHYDROXYMORPHINAN-6-YL)-3-(3-FURANYL)-N-METHYL-, (2E)-', 'IVb', 'Nalfurafine (hydrochloride)', '152658-17-8', 'Nalfurafine', 'Nalfurafine (hydrochloride)', '152658-17-8']	476.231122	2.00075	positive	mcedrug	pluskal_fda_drugs_5005_J20_id
BCFGMOOMADDAQU-UHFFFAOYSA-N	BCFGMOOMADDAQU	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1	Lapatinib	['Lapatinib', '231277-92-2', 'Lapatinib Ditosylate', 'Tykerb', 'GW572016', 'GW 572016', 'Lapatinib [INN]', 'Lapatinib base', 'GW-572016', 'Lapatinib (INN)', 'Lapatinib free base', 'N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine', 'Lapatinib (free base)', '231277-92-2 (free base)', 'GSK572016', 'MFCD09264194', 'FMM', 'N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE', 'CHEMBL554', 'DTXSID7046675', 'CHEBI:49603', 'GW 282974X', '0VUA21238F', 'NSC745750', 'GSK-572016', 'GW-572016X', '1210608-87-9', 'N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine', 'NCGC00167507-01', '913989-15-8', 'DTXCID5026675', '4-Quinazolinamine, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-', '4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-', 'N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine', 'N-(3-Chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-((2-methylsulfonylethylamino)methyl)-2-furyl)quinazolin-4-amine', 'n-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-4-quinazolinamine', 'N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'GSK 572016', 'CAS-231277-92-2', 'GW-2016', 'Lapatinib [INN:BAN]', 'C29H26ClFN4O4S', 'UNII-0VUA21238F', 'Lapatinib?', 'HSDB 8209', '1xkk', 'N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'Lapatinib, Free base', 'nchembio866-comp20', 'Kinome_3684', 'Kinome_3685', 'Lapatinib base- Bio-X', 'LAPATINIB [MI]', 'LAPATINIB [VANDF]', 'LAPATINIB [WHO-DD]', 'SCHEMBL8100', 'Lapatinib (GW572016)', 'LAPATINIB [EMA EPAR]', 'BDBM5445', 'cid_208908', 'GTPL5692', 'EX-A402', 'BCFGMOOMADDAQU-UHFFFAOYSA-N', 'BCPP000188', 'BCPP000189', 'HMS2089H10', 'HMS3244N06', 'HMS3244N10', 'HMS3244N14', 'HMS3744K11', 'Tykerb (TN) (Glaxo Smith Kline)', 'BCP01874', 'Tox21_112505', 'NSC800780', 'AKOS005145766', 'Tox21_112505_1', 'AC-1314', 'BCP9000837', 'BCP9000838', 'CCG-270133', 'DB01259', 'NSC-745750', 'NSC-800780', 'SB16918', 'NCGC00167507-02', 'NCGC00167507-03', 'NCGC00167507-04', 'NCGC00167507-09', 'AS-14065', 'BC164610', 'HY-50898', 'N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(5-((2-(methylsulfonyl)ethylamino)methyl)furan-2-yl)quinazolin-4-amine', 'N-(3-Chloro-4-{[(3-fluorophenyl)methyl]oxy}phenyl)-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furanyl]-4-quinazolinamine', 'AM20090641', 'L0360', 'NS00003012', 'SW199101-5', 'A25184', 'D08108', 'EN300-117254', 'AB01273965-01', 'AB01273965-02', 'AB01273965-03', 'AB01273965_04', 'AB01273965_05', 'Q420323', 'Q-101353', 'SR-05000001472-1', 'BRD-K19687926-001-01-7', 'BRD-K19687926-379-02-5', '1092929-10-6', 'GW-2016;N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine;4-[[3-Chloro-4-(3-fluorobenzyloxy)phenyl]amino]-6-[5-[[(2-methanesulfonylethyl)amino]methyl]furan-2-yl]quinazoline', 'N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine', 'N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl] quinazolin-4-amine', 'N-{3-chloro-4-[(3-fluoro-benzyl)oxy]phenyl}-6-[5-({2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'N-{3-Chloro-4[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methane sulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine', 'Lapatinib', 'Lapatinib', '231277-92-2']	580.134732	3.9976100000000026	both	mcedrug	pluskal_fda_drugs_5005_J21_id
KYQZWONCHDNPDP-QNDFHXLGSA-N	KYQZWONCHDNPDP	O=c1c(-c2ccc(O)cc2)coc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2	Daidzin	"['Daidzin', '552-66-9', 'Daidzoside', 'Daidzein 7-O-glucoside', 'Daidzein 7-glucoside', 'Daidzein-7-glucoside', 'daidzein 7-O-beta-D-glucoside', '7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'UNII-4R2X91A5M5', 'BRN 0059741', 'NPI 031D', 'CHEBI:42202', '4R2X91A5M5', '4-18-00-01808 (Beilstein Handbook Reference)', 'MFCD00017466', '3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', '3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one', '7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one', 'DAIDZIN (USP-RS)', 'DAIDZIN [USP-RS]', 'DZN', 'daidzein-7-o-glucoside', 'Dadzin', 'Daidzin?', '2vle', ""7-O-glucosyl-4'-hydroxyisoflavone"", 'Daidzein-7-O-beta-D-glucopyranoside', 'DAIDZEIN DAIDZIN', '7-O-beta-D-glucopyranoside', 'Daidzin, analytical standard', 'MLS006010640', 'BIDD:ER0154', 'DAIDZEIN DAIDZIN [MI]', 'SCHEMBL315373', 'CHEMBL486422', 'MEGxp0_000530', 'NPI-031D', 'ACon1_002092', 'DTXSID00862180', 'Daidzin, >=95.0% (HPLC)', '3-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', 'Daidzein 7-O-|A-D-glucopyranoside', 'HY-N0018', 'Daidzein 7-O-beta-D-glucopyranoside', '3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside', 'BDBM50409029', ""7,4'-Dihydroxyisoflavone 7-glucoside"", 'CCG-208383', 'CS-4237', 'DB02115', 'DAIDZEIN 7-O-.BETA.-D-GLUCOSIDE', 'NCGC00163532-02', 'NCGC00163532-03', 'NCGC00179839-01', '1ST40178', 'AS-35078', 'SMR001833087', 'DAIDZIN (CONSTITUENT OF ASTRAGALUS)', 'NS00007687', 'DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES)', ""4',7-Dihydroxyisoflavone 7-O-b-D-glucopyranoside"", 'A830561', 'DAIDZIN (CONSTITUENT OF ASTRAGALUS) [DSC]', 'Daidzin, primary pharmaceutical reference standard', 'Q-100628', 'Q3814656', 'DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]', ""4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE"", 'Daidzin, United States Pharmacopeia (USP) Reference Standard', '3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside', '3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'Daidzin', 'Daidzin', '552-66-9']"	416.110732	-0.4890699999999999	both	mcedrug	pluskal_fda_drugs_5005_J21_id
YCPOZVAOBBQLRI-WDSKDSINSA-N	YCPOZVAOBBQLRI	CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O	CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O	Treosulfan	['Treosulfan', '299-75-2', 'Treosulphan', 'Ovastat', 'threosulphan', 'Dihydroxybusulfan', 'L-Threitol 1,4-dimethanesulfonate', 'NSC 39069', 'NSC-39069', '(2S,3S)-Threitol 1,4-bismethanesulfonate', 'CO61ER3EPI', 'Trecondi', 'CHEBI:82557', 'l-Threitol-1,4-bis(methanesulfonate)', 'Treosulfan (INN)', '(2S,3S)-2,3-dihydroxybutane-1,4-diyl dimethanesulfonate', 'TREOSULFAN [INN]', 'CB 40067', 'Treosulfano', 'Treosulfanum', '(2S,3S)-2,3-dihydroxy-4-(methanesulfonyloxy)butyl methanesulfonate', 'Treosulfanum [INN-Latin]', 'Treosulfano [INN-Spanish]', 'CCRIS 2781', 'NSC 39069;Treosulphan', 'HSDB 6963', 'EINECS 206-081-0', 'UNII-CO61ER3EPI', 'DTXSID0026173', 'L-Threitol, 1,4-bis(methanesulfonate)', 'Threitol, 1,4-dimethanesulfonate, L-(+)-', 'Ovastat (TN)', 'L-Threitol, 1,4-bismethanesulfonate', 'GRAFAPEX', 'GRAFTREVO', 'KEPCONDI', 'TRECONDYV', 'TREOGRAFT', 'TreosulphanNSC 39069', 'TREOSULFAN [HSDB]', 'TREOSULFAN [IARC]', 'TREOSULFAN [USAN]', 'Threitol, 1,4-dimethanesulfonate, (2S,3S)-', 'TREOSULFAN [MART.]', 'TREOSULFAN [WHO-DD]', 'Treosulfan [USAN:INN:BAN]', 'CHEMBL455186', 'SCHEMBL5399430', 'YCPOZVAOBBQLRI-WDSKDSINSA-N', '(S-(R*,R*))-1,2,3,4-Butanetetrol, 1,4-dimethanesulfonate', '1,2,3,4-Butanetetrol, 1,4-dimethanesulfonate, (S-(R*,R*))-', '21106-06-9', 'WHO 3103', 'l-threitol-1,4-bis-methanesulfonate', 's6958', 'AKOS030231132', 'L-threitol 1,4-bis(methanesulfonate)', 'CS-3889', 'DB11678', 'HY-16503', 'PS-12126', 'L-THREITOL 1,4-DIMETHANESULPHONATE', 'C19557', 'D07253', 'EN300-1703341', 'A912763', 'rel-(2S,3S)-2,3-Dihydroxybutane-1,4-diyl dimethanesulfonate', '(S)-3-BOC-AMINO-1-DIAZO-3-(4-BENZYLOXY)PHENYL-2-BUTANONE', '[(2S,3S)-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate', 'Treosulfan', 'Treosulfan', '299-75-2']	278.013009	-2.3393999999999986	negative	mcedrug	pluskal_fda_drugs_5005_J21_id
KLBQZWRITKRQQV-UHFFFAOYSA-N	KLBQZWRITKRQQV	CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C	CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C	thioridazine	"['thioridazine', '50-52-2', 'Mellaril', 'Thioridazin', 'Mellerette', 'Melleril', 'Sonapax', 'Mellaril-S', 'Malloryl', 'Meleril', 'Mellerets', 'Mallorol', 'dl-Thioridazine', 'Melleretten', 'Tioridazina', 'TP-21', 'Novoridazine', 'Thioridazinum', 'Thioridazine prolongatum', '10-(2-(1-Methylpiperidin-2-yl)ethyl)-2-(methylthio)-10H-phenothiazine', 'Melleril (liquid)', 'Thioril', 'Orsanil', '2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine', ""3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine"", 'N3D6TG58NI', '10H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)-', 'CHEBI:9566', '10-(2-(1-Methyl-2-piperidyl)ethyl)-2-(methylthio)phenothiazine', 'DTXSID6023656', '10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine', 'Melleryl', 'CHEMBL479', '10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine', '10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine', '(+/-)-THIORIDAZINE', 'DTXCID403656', 'Phenothiazine, 10-((1-methyl-2-piperidyl)ethyl)-2-(methylthio)-', 'NCGC00016059-05', '(+-)-Thioridazine', 'Mellarit', 'Thiozine', 'Malloryl; Meleril; Mellaril S; Mellerets', '10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-', 'THIORIDAZINE (MART.)', 'THIORIDAZINE [MART.]', 'THIORIDAZINE (USP-RS)', 'THIORIDAZINE [USP-RS]', 'Thioridazinum [INN-Latin]', 'Tioridazina [INN-Spanish]', 'Thioxidazine', 'THIORIDAZINE (EP MONOGRAPH)', 'THIORIDAZINE [EP MONOGRAPH]', 'Thioridazine, prolongatum', 'THIORIDAZINE (USP MONOGRAPH)', 'THIORIDAZINE [USP MONOGRAPH]', 'Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)-', '10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-10h-phenothiazine', '10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylthio)-10H-phenothiazine', 'CAS-50-52-2', 'Mellaril-S (TN)', 'HSDB 3189', 'EINECS 200-044-2', 'Thioridazine (USP/INN)', 'UNII-N3D6TG58NI', 'Mellaril (*Hydrochloride*)', '10-(2-(1-methyl-2-piperidyl)ethyl)-2-methylsulfanyl-phenothiazine', '10-[2-(1-Methyl-2-piperidyl)ethyl]-2-(methylthio)phenothiazine', 'AI3-51923', 'Phenothiazine, 10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylthio)-', '10-(2-(1-methylpiperidin-2-yl)ethyl)-2-(methylsulfanyl)-10H-phenothiazine', 'Thioridazine [USAN:USP:INN:BAN]', '3-Methylmercapto-N-', 'Mellaril (Salt/Mix)', 'PS13 - Thioridazine', 'Spectrum_001066', 'Prestwick0_000078', 'Prestwick1_000078', 'Prestwick2_000078', 'Prestwick3_000078', 'Spectrum2_001332', 'Spectrum3_000585', 'Spectrum4_000356', 'Spectrum5_001062', 'THIORIDAZINE [MI]', '(.+/-.)-Thioridazine', 'THIORIDAZINE [INN]', 'Biomol-NT_000017', 'THIORIDAZINE [HSDB]', 'THIORIDAZINE [USAN]', 'SCHEMBL9566', 'THIORIDAZINE [VANDF]', 'Lopac0_001252', 'BSPBio_000295', 'BSPBio_002030', 'GTPL100', 'KBioGR_000791', 'KBioGR_002308', 'KBioSS_001546', 'KBioSS_002310', 'DivK1c_000066', 'THIORIDAZINE [WHO-DD]', 'SPBio_001483', 'SPBio_002216', 'BPBio1_000325', 'BPBio1_001175', 'SCHEMBL12434241', 'HY-B0965A', 'KBio1_000066', 'KBio2_001546', 'KBio2_002308', 'KBio2_004114', 'KBio2_004876', 'KBio2_006682', 'KBio2_007444', 'KBio3_001530', 'KBio3_002788', 'N05AC02', 'cMAP_000015', 'KLBQZWRITKRQQV-UHFFFAOYSA-N', 'NINDS_000066', 'HMS2090J04', 'THIORIDAZINE [ORANGE BOOK]', 'TP 21', 'BCP19922', 'Tox21_110294', 'BDBM50002338', 'NS-835', 'Tox21_110294_1', 'CCG-205326', 'DB00679', 'SDCCGSBI-0051219.P005', 'IDI1_000066', 'NCGC00016059-03', 'NCGC00016059-04', 'NCGC00016059-07', 'NCGC00016059-08', 'NCGC00016059-09', 'NCGC00016059-10', 'NCGC00016059-11', 'NCGC00016059-13', 'NCGC00016059-14', 'NCGC00016059-24', 'NCGC00089809-02', 'NCGC00089809-03', 'AS-77485', 'SBI-0051219.P004', 'AB00053553', 'CS-0013830', 'NS00004673', 'D00373', 'D94995', 'EN300-708788', 'Q58375', 'AB00053553-16', 'AB00053553_17', 'AB00053553_18', 'L001321', 'BRD-A84481105-003-17-2', '2-Methylmercapto-10-(2-N-methyl-2-piperidyl)ethyl)phenothiazine', '10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine', '10-[2-(1-methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10h-phenothiazine', '10H-Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylthio-', '(Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10H-phenothiazine', '10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine #', '10-[2-(1-Methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10H-phenothiazine (thioridazine)', '107388-89-6', 'Thioridazine (hydrochloride)', '130-61-0', 'thioridazine', 'Thioridazine (hydrochloride)', '130-61-0']"	370.153741	4.800350000000005	positive	mcedrug	pluskal_fda_drugs_5005_J21_id
IRYJRGCIQBGHIV-UHFFFAOYSA-N	IRYJRGCIQBGHIV	CN1C(=O)OC(C)(C)C1=O	CN1C(=O)OC(C)(C)C1=O	trimethadione	['trimethadione', '127-48-0', 'Tridione', 'Troxidone', 'Trimethadion', 'Trimetadione', 'Absentol', 'Epidione', 'Minoaleviatin', 'Trimetin', 'Convenixa', 'Convexina', 'Petimalin', 'Tioxanona', 'Tridilona', 'Trimethin', 'Absetil', 'Petidion', 'Petidon', 'Petilep', 'Tridion', 'Trimedal', 'Edion', 'Epixal', 'Ptimal', 'Tridone', '3,5,5-Trimethyloxazolidine-2,4-dione', 'Trimethadionum', 'Trimethdione', 'Trimethinum', 'Trioksal', '2,4-OXAZOLIDINEDIONE, 3,5,5-TRIMETHYL-', '3,5,5-Trimethyl-1,3-oxazolidine-2,4-dione', 'Minoaleuiatin', 'Trimetadiona', 'Tredione', 'Tricione', 'Trilidona', 'Trimedone', 'Triozanona', 'Tromedone', 'Epidone', 'Etydion', 'Pitmal', '3,5,5-Trimethyl-2,4-oxazolidinedione', 'A 2297', 'Mino-Aleviatin', '3,5,5,-Trimethyloxazolidine-2,4-dione', '3,3,5-Trimethyl-2,4-diketooxazolidine', 'Trimetadiona [INN-Spanish]', 'Trimethadionum [INN-Latin]', 'NSC 15799', 'Tridione Dulcet', '3,5,5-Trojmetylooksazolidyno-2,4-dion', 'UNII-R7GV3H6FQ4', 'EINECS 204-845-8', 'R7GV3H6FQ4', 'NSC-15799', 'NSC-169503', 'BRN 0121627', 'DTXSID9021396', 'trimethyl-1,3-oxazolidine-2,4-dione', 'J2.519D', 'CHEBI:9727', 'DTXCID801396', '3,5,5-TRIMETHYL-OXAZOLIDINE-2,4-DIONE', 'NSC15799', 'Trimethadione [USP:INN:BAN:JAN]', 'NCGC00016383-01', 'CAS-127-48-0', 'Trimetadione [DCIT]', 'Trimetadiona (INN-Spanish)', 'Trimethadionum (INN-Latin)', '2, 3,5,5-trimethyl-', 'TRIMETHADIONE (MART.)', 'TRIMETHADIONE [MART.]', 'TRIMETHADIONE (USP-RS)', 'TRIMETHADIONE [USP-RS]', 'Trimethadione (USP:INN:BAN:JAN)', 'TRIMETHADIONE (EP MONOGRAPH)', 'TRIMETHADIONE [EP MONOGRAPH]', '3,5-Trimethyl-2,4-oxazolidinedione', '3,5-Trimethyl-2,4-diketooxazolidine', 'WLN: T5OVNV EHJ C1 E1 E1', 'Tridione (TN)', '3,5,5-Trojmetylooksazolidyno-2,4-dion [Polish]', 'Mino aleviatin', 'Prestwick_815', 'MFCD00047084', 'Prestwick0_000515', 'Prestwick1_000515', 'Prestwick2_000515', 'Prestwick3_000515', 'TRIMETHADIONE [MI]', 'CHEMBL695', 'TRIMETHADIONE [INN]', 'TRIMETHADIONE [JAN]', 'Trimethadione (JP17/INN)', 'SCHEMBL28882', 'BSPBio_000469', 'TRIMETHADIONE [VANDF]', 'MLS001076685', 'SPBio_002390', 'TRIMETHADIONE [WHO-DD]', 'TRIMETHADIONE [WHO-IP]', 'BPBio1_000517', 'GTPL7316', 'IRYJRGCIQBGHIV-UHFFFAOYSA-', 'N03AC02', 'IRYJRGCIQBGHIV-UHFFFAOYSA-N', 'HMS1569H11', 'HMS2093D10', 'HMS2096H11', 'HMS2235E12', 'HMS3713H11', 'HMS3886I12', 'Pharmakon1600-01505466', 'TRIMETHADIONE [ORANGE BOOK]', 'HY-A0092', 'Tox21_110408', 'Tox21_200231', 'BDBM50227239', 'NSC169503', 'NSC759152', 's5567', 'Trimethadione 1.0 mg/ml in Methanol', 'TRIMETHADIONUM [WHO-IP LATIN]', 'AKOS006229172', 'CCG-213460', 'DB00347', 'NSC-759152', 'NCGC00016383-02', 'NCGC00016383-03', 'NCGC00016383-05', 'NCGC00257785-01', 'BS-15128', 'SMR000499583', 'SBI-0206923.P001', 'FT-0694585', 'NS00024046', 'D00392', 'D84162', 'EN300-123536', '3,5,5-Trimethyl-1,3-oxazolidine-2,4-dione #', 'Q827916', 'SR-01000763540', 'J-005496', 'SR-01000763540-2', 'BRD-K16606819-001-07-7', 'Z1201618106', '3,5,5,-Trimethyloxazolidine-2,4-dione, analytical standard', 'Trimethadione, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3', 'Trimethadione, United States Pharmacopeia (USP) Reference Standard', 'trimethadione', 'Trimethadione', '127-48-0']	143.058243	0.3735999999999999	missing	mcedrug	pluskal_fda_drugs_5005_J21_id
HJBWBFZLDZWPHF-UHFFFAOYSA-N	HJBWBFZLDZWPHF	CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)nc3)C(=O)C23CCC3)cc1	CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)nc3)C(=O)C23CCC3)cc1	apalutamide	['apalutamide', 'ARN-509', '956104-40-8', 'Erleada', 'JNJ-56021927', 'ARN 509', 'Apalutamide [INN]', 'ARN509', 'UNII-4T36H88UA7', '4T36H88UA7', 'Apalutamide (ARN-509)', '4-(7-(6-CYANO-5-(TRIFLUOROMETHYL)PYRIDIN-3-YL)-8-OXO-6-THIOXO-5,7-DIAZASPIRO[3.4]OCTAN-5-YL)-2-FLUORO-N-METHYLBENZAMIDE', 'JNJ 56021927', 'DTXSID40241899', '956104-40-8 (free base)', '4-(7-(6-Cyano-5-(trifluoromethyl)pyridin-3-yl)-8-oxo-6-thioxo-5,7-diazaspiro(3.4)octan-5-yl)-2-fluoro-N-methylbenzamide', '4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluoro-N-methylbenzamide', '4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide', 'BENZAMIDE, 4-(7-(6-CYANO-5-(TRIFLUOROMETHYL)-3-PYRIDINYL)-8-OXO-6-THIOXO-5,7-DIAZASPIRO(3.4)OCT-5-YL)-2-FLUORO-N-METHYL-', 'apalutamida', 'apalutamidum', 'AR509', 'Erleada (TN)', 'ApalutamideARN509?', 'Apalutamide (JAN/INN)', 'APALUTAMIDE [MI]', 'APALUTAMIDE [JAN]', 'APALUTAMIDE [WHO-DD]', 'MLS006011109', 'SCHEMBL909297', 'GTPL9043', 'CHEMBL3183409', 'APALUTAMIDE [ORANGE BOOK]', 'DTXCID20164390', 'EX-A089', 'L02BB05', 'HMS3656N12', 'AMY24182', 'BCP05829', 'AR509/AR-509', 'BDBM50094975', 'MFCD22380626', 'NSC771649', 'NSC794776', 's2840', 'AKOS025401932', 'CCG-264760', 'CS-0885', 'DB11901', 'NSC-771649', 'NSC-794776', 'PB27306', 'NCGC00346725-01', 'NCGC00346725-02', 'NCGC00346725-06', 'AC-27403', 'AS-35181', 'HY-16060', 'SMR004702891', 'NS00072522', 'SW220300-1', '24872560, Erleada, C21H15F4N5O2S', 'D11040', 'EN300-18167004', 'J-519596', 'Q21098975', 'Z2037280438', 'apalutamide', 'Apalutamide', '956104-40-8']	477.088259	2.606230000000001	both	mcedrug	pluskal_fda_drugs_5005_J21_id
XSDQTOBWRPYKKA-UHFFFAOYSA-N	XSDQTOBWRPYKKA	NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1	NC(N)=NC(=O)c1c(N)nc(N)c(Cl)n1	AMILORIDE	['AMILORIDE', '2609-46-3', 'Amipramidin', 'Guanamprazin', 'Guanamprazine', 'Amipramizid', 'Midamor', 'Amilorida', 'Amipramizide', '3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide', 'Amiloridum', 'Amyloride', 'Amiclaran', 'Amiloridum [INN-Latin]', 'Amilorida [INN-Spanish]', 'N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide', 'N-Amidino-3,5-diamino-6-chlorpyrazincarboxamid', 'CCRIS 6545', 'UNII-7DZO8EB0Z3', 'Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-', '3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide', 'EINECS 220-024-7', '7DZO8EB0Z3', 'Amiloride (INN)', 'CHEBI:2639', 'DTXSID9043853', '3,5-Diamino-N-(aminoiminomethyl)-6-chloropyrazinecarboxamide', 'MK-870', 'CHEMBL945', '137053-86-2', 'DTXCID7023853', 'NCGC00015089-08', 'AMILORIDE [INN]', 'Amiloridum (INN-Latin)', 'Amilorida (INN-Spanish)', 'Amiloride [INN:BAN]', 'AMIPRAMIDINE', '3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide', 'Amiclaran (TN)', 'CAS-2609-46-3', 'Amilorid', 'AmilorideHCl', '3,5-diamino-N-(amino(imino)methyl)-6-chloropyrazine-2-carboxamide', 'Amikal (Hydrochloride dihydrate)', 'Midamor (Hydrochloride dihydrate)', 'MK-870 (Hydrochloride dihydrate)', 'Amipramidin, Midamor', 'N-amidino-3,5-diamino-6-chloro-2-pyrazinecarboxamide', 'Spectrum_000034', 'Tocris-0890', '1f5l', 'AMILORIDE [MI]', 'Prestwick0_000007', 'Prestwick1_000007', 'Prestwick2_000007', 'Prestwick3_000007', 'Spectrum2_000118', 'Spectrum3_000293', 'Spectrum4_000132', 'Spectrum5_000776', 'AMILORIDE [VANDF]', 'Lopac-A-7410', 'AMILORIDE [WHO-DD]', 'Lopac0_000111', 'SCHEMBL27562', 'BSPBio_000013', 'BSPBio_001572', 'BSPBio_001826', 'KBioGR_000292', 'KBioGR_000544', 'KBioSS_000292', 'KBioSS_000394', 'MLS001060798', 'BIDD:GT0466', 'DivK1c_000182', 'SPBio_000136', 'SPBio_001934', 'BPBio1_000015', 'GTPL2421', 'BCBcMAP01_000101', 'BDBM16173', 'KBio1_000182', 'KBio2_000292', 'KBio2_000394', 'KBio2_002860', 'KBio2_002962', 'KBio2_005428', 'KBio2_005530', 'KBio3_000583', 'KBio3_000584', 'KBio3_001326', 'C03DB01', 'NINDS_000182', 'Bio1_000359', 'Bio1_000848', 'Bio1_001337', 'Bio2_000292', 'Bio2_000772', 'HMS1791O14', 'HMS1989O14', 'HMS2089H05', 'HMS2213E05', 'HMS3355K04', 'BCP16815', 'HY-B0285', 'Tox21_110080', 'AKOS015961348', 'Tox21_110080_1', 'CCG-204206', 'DB00594', 'SB74937', 'SDCCGSBI-0050099.P005', 'IDI1_000182', 'IDI1_034042', 'NCGC00015089-01', 'NCGC00015089-02', 'NCGC00015089-03', 'NCGC00015089-04', 'NCGC00015089-05', 'NCGC00015089-06', 'NCGC00015089-07', 'NCGC00015089-09', 'NCGC00015089-11', 'NCGC00015089-12', 'NCGC00015089-13', 'NCGC00015089-14', 'NCGC00015089-15', 'NCGC00015089-16', 'NCGC00015089-17', 'NCGC00015089-24', 'NCGC00024443-02', 'NCGC00024443-05', 'NCGC00024443-06', 'NCGC00024443-07', 'NCGC00024443-09', 'AC-13631', 'LS-13128', 'SMR000486264', '(3,5-Diamino-6-chloropyrazinoyl)guanidine', 'SBI-0050099.P004', 'N-amidino-3,5-diamino-6-chloropyrazinamide', 'AB00053415', 'NS00002250', 'C06821', 'D07447', 'EN300-149459', 'AB00053415-24', 'AB00053415-25', 'AB00053415_26', 'AB00053415_27', 'AB00053415_28', 'Q419995', 'J-016249', 'BRD-K97181089-003-02-3', 'BRD-K97181089-310-03-0', 'N-amidino 3,5-diamino-6-chloro-2-pyrazinecarboxamide', 'F2173-0531', 'N-(3,5-Diamino-6-chloro-pyrazine-2-carbonyl)-guanidine', '3,5-diamino-N-carbamimidoyl-6-chloro-pyrazine-2-carboxamide', '3, 5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide', '3,5-diamino-6-chloro-N-(diaminomethylene)pyrazinamide;hydrochloride', 'Amiloride hydrochloride dihydrate', '17440-83-4', 'AMILORIDE', 'Amiloride hydrochloride dihydrate', '17440-83-4']	229.047886	-2.1079300000000005	both	mcedrug	pluskal_fda_drugs_5005_J21_id
HMABYWSNWIZPAG-UHFFFAOYSA-N	HMABYWSNWIZPAG	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1	RUCAPARIB	['RUCAPARIB', '283173-50-2', 'AG-14447', 'Rucaparib free base', 'UNII-8237F3U7EH', '8237F3U7EH', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino(5,4,3-cd)indol-6-one', '8-FLUORO-2-(4-((METHYLAMINO)METHYL)PHENYL)-4,5-DIHYDRO-1H-AZEPINO[5,4,3-CD]INDOL-6(3H)-ONE', 'CHEBI:134689', 'DTXSID10182563', '283173-50-2 (free base)', '6H-Azepino(5,4,3-cd)indol-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo(4,3,2-ef)(2)benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-', '6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-', '8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON', '8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one', '8-fluoro-2-(4-methylaminomethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one', 'Rucaparib [INN]', '8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one', 'Kinome_3180', 'Rucaparib [USAN:INN]', 'PF 01367338', 'rucaparibum', 'RPB', 'RUCAPARIB [MI]', 'Rucaparib (USAN/INN)', 'RUCAPARIB [USAN]', 'RUCAPARIB [WHO-DD]', 'Rucaparib(AG-014447)', 'SCHEMBL844585', 'GTPL7736', 'CHEMBL1173055', 'CHEBI:94311', 'DTXCID50105054', 'L01XX55', 'HMABYWSNWIZPAG-UHFFFAOYSA-N', 'BCP07633', 'EX-A2700', 'BDBM50446130', 'HY-10617A', 'MFCD11977252', 'NSC756644', 's4948', 'AKOS015898427', 'AG14447', 'DB12332', 'NSC-756644', 'SB16538', 'NCGC00263173-01', 'NCGC00263173-03', 'NCGC00263173-09', 'NCGC00263173-13', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one', 'AC-24390', 'AS-74779', 'SY047482', 'FT-0696622', 'NS00068175', 'C74459', 'D10079', 'Rucaparib; AG 014699; PF-01367338', 'A856084', 'Q7376558', 'BRD-K88560311-011-01-4', '8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-4,5-dihydroazepino[5,4,3-cd]indol-6(3H)-one', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13]trideca-1,4,6,8(13)-tetraen-9-one', '6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0?,(1)(3)]trideca-1,4,6,8(13)-tetraen-9-one', '8-fluoro-5-(4-((methylamino)methyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one', 'Rucaparib phosphate', '459868-92-9', 'AG-014699', 'PF-01367338', 'AG014699', 'AG 014699', 'Rucaparib (phosphate)', 'AG-14699', 'Rucaparib (AG-014699,PF-01367338)', 'AG-014447', 'Rucaparib phosphate [USAN]', '459868-92-9 (phosphate)', 'PF01367338', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one phosphate', 'H3M9955244', 'Rucaparib phosphate (USAN)', '8-fluoro-2-(4-methylaminomethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one phosphate', 'PF01367338 phosphate', 'UNII-H3M9955244', 'Rucaparib (free base)', 'AG 014699 phosphate', 'AG-014699 phosphate', 'MLS006011099', 'PF-01367338 phosphate', 'SCHEMBL844872', 'Rucaparib (AG-014699,PF-01367338) phosphate', 'CHEMBL2105733', 'EX-A018', 'FCCGJTKEKXUBFZ-UHFFFAOYSA-N', 'HMS3426E05', 'HMS3654A21', 'AMY40248', 'BCP01731', 'Rucaparib (AG-014699) phosphate', 'MFCD17010269', 'RUCAPARIB PHOSPHATE [WHO-DD]', 's1098', 'AKOS025147025', 'CCG-264819', 'SB16539', '6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid', '8-fluoro-5-(4-((methylamino)methyl)phenyl)-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-1-one phosphate', 'AG 14699', 'AS-16892', 'HY-10617', 'SMR004702887', 'RUCAPARIB PHOSPHATE (AG-014699)', 'SW219544-1', 'AG-014699,PF-01367338, Rucaparib', 'D10157', 'Rucaparib (AG-014699;PF-01367338)', 'J-690301', 'Rucaparib phosphate (AG-14699  PF-01367338)', 'Q27279598', '6H-AZEPINO(5,4,3-CD)INDOL-6-ONE, 8-FLUORO-1,3,4,5-TETRAHYDRO-2-(4((METHYLAMINO)METHYL)PHENYL)-, PHOSPHATE (1:1)', '6H-PYRROLO(4,3,2-EF)(2)BENZAZEPIN-6-ONE, 8-FLUORO-1,3,4,5-TETRAHYDRO-2-(4-((METHYLAMINO)METHYL)PHENYL)-, PHOSPHATE (1:1)', '8-Fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-onephosphate', '8-Fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one phosphate (1:1)', 'RUCAPARIB', 'Rucaparib (phosphate)', '459868-92-9']	323.14339	2.00673	both	mcedrug	pluskal_fda_drugs_5005_J21_id
HKEAFJYKMMKDOR-VPRICQMDSA-N	HKEAFJYKMMKDOR	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2C1OC(CO)C(O)C(O)C1O	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Puerarin	"['Puerarin', '3681-99-0', 'Kakonein', 'Daidzein-8-C-glucoside', '7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one', 'Puerarin 80 mm', 'CHEBI:8633', 'Daidzein 8-c-glucoside', 'NPI 031G', '7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', 'NSC-380711', 'Z9W8997416', 'Puerarin, analytical standard', 'AC1NQZ4N', 'MFCD00063399', '8-C-glucoside', '8-Glucosyldaidzein', 'UNII-Z9W8997416', 'NSC 380711', ""7,4'-Dihydroxy-8-C-glucosylisoflavone"", 'BRN 0064198', '8-Glucopyranosyldaidzein', 'PUERARIN [INCI]', 'PUERARIN [WHO-DD]', 'SureCN8581666', '4-19-00-03200 (Beilstein Handbook Reference)', 'MLS002473178', 'BIDD:ER0101', 'CHEMBL486386', 'SCHEMBL8581666', 'GTPL12553', 'HKEAFJYKMMKDOR-VPRICQMDSA-', 'DTXSID30958020', 'HKEAFJYKMMKDOR-VPRICQMDSA-N', 'HMS2198M10', 'Puerarin, >=98.0% (HPLC)', '7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one', 'HY-N0145', 'BDBM50129558', '8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', 'AKOS007930376', 'AKOS015965556', 'CS-6158', 'DB12290', 'KS-5191', '4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-', '1ST40127', '7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one', 'AC-20294', 'SMR001397270', 'NS00018338', ""4',7-DIHYDROXY-8-C-GLUCOSYLISOFLAVONE"", 'Q63408673', 'Z1494829516', '(1S)-1,5-Anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol', '4H-1-BENZOPYRAN-4-ONE, 8-.BETA.-D-GLUCOPYRANOSYL-7-HYDROXY-3-(4-HYDROXYPHENYL)-', '(1S)-1,5-anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol', 'InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1', 'Puerarin', 'Puerarin', '3681-99-0']"	416.110732	-0.5019800000000001	both	mcedrug	pluskal_fda_drugs_5005_J22_id
JUQLTPCYUFPYKE-UHFFFAOYSA-N	JUQLTPCYUFPYKE	Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1	Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1	ritanserin	['ritanserin', '87051-43-2', 'Tiserton', 'Ritanserina', 'Ritanserine', 'Ritanserinum', 'R-55667', 'R 55,667', '6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one', '6-(2-(4-(bis(4-fluorophenyl)methylene)piperidin-1-yl)ethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one', 'MFCD00069341', '6-(2-(4-(Bis(p-fluorophenyl)methylene)-piperidino)ethyl)-7-methyl-5H-thiazolo-(3,2-a)pyrimidin-5-one', 'NSC-758470', 'MLS000069360', 'CHEMBL267777', '6-(2-(4-(Bis(4-fluorophenyl)methylene)piperidin-1-yl)-ethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one', '6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one', 'DTXSID9042594', 'CHEBI:64195', '145TFV465S', 'NCGC00015877-06', 'SMR000058511', 'C27H25F2N3OS', '5H-Thiazolo(3,2-a)pyrimidin-5-one, 6-(2-(4-bis(4-fluorophenyl)methylene)-1-piperidinyl)ethyl)-7-methyl-', '6-[2-[4-(bis(4-Fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one', '6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one', '6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[2,3-b]pyrimidin-5-one', 'Ritanserine [French]', 'Ritanserinum [Latin]', 'DTXCID7022594', 'Ritanserina [Spanish]', 'CAS-87051-43-2', 'SR-01000000024', 'Ritanserin [USAN:INN:BAN]', 'UNII-145TFV465S', 'Ritanserin, powder', 'Tiserton (TN)', '5H-Thiazolo[3,2-a]pyrimidin-5-one, 6-[2-[4-bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-', '6-[2-[4-[Bis(p-fluorophenyl)methylene]-piperidino]ethyl]-7-methyl-5H-thiazolo-[3,2-a]pyrimidin-5-one', 'Spectrum_001830', 'RITANSERIN [MI]', 'Lopac-R-103', 'RITANSERIN [INN]', 'Opera_ID_1609', 'Ritanserin (USAN/INN)', 'Spectrum2_001560', 'Spectrum3_001023', 'Spectrum5_001504', 'RITANSERIN [USAN]', 'RITANSERIN [VANDF]', 'GTPL97', 'cid_5074', 'RITANSERIN [MART.]', 'RITANSERIN [WHO-DD]', 'Lopac0_001083', 'REGID_for_CID_5074', 'SCHEMBL49227', 'BSPBio_002805', 'KBioSS_002335', 'MLS001148629', 'DivK1c_000192', 'SPBio_001440', 'HMS500J14', 'KBio1_000192', 'KBio2_002332', 'KBio2_004900', 'KBio2_007468', 'KBio3_002025', 'NINDS_000192', 'HMS2093E19', 'HMS2233M22', 'HMS3263I08', 'HMS3268O04', 'HMS3373O19', 'HMS3412N14', 'HMS3676N14', 'Pharmakon1600-01503421', 'BCP13728', 'Tox21_110251', 'Tox21_501083', 'BDBM50001775', 'CCG-39338', 'NSC758470', 'NSC805597', 'AKOS015909799', 'Tox21_110251_1', 'DB12693', 'LP01083', 'NSC 758470', 'NSC-805597', 'SDCCGSBI-0051053.P004', '6-[2-[4-[Bis(4-fluorophenyl)Methylidene]piperidin-1-yl]ethyl]-7-Methyl-[1,3]thia', 'IDI1_000192', 'NCGC00015877-01', 'NCGC00015877-02', 'NCGC00015877-03', 'NCGC00015877-04', 'NCGC00015877-05', 'NCGC00015877-07', 'NCGC00015877-08', 'NCGC00015877-09', 'NCGC00015877-11', 'NCGC00015877-15', 'NCGC00022447-03', 'NCGC00022447-04', 'NCGC00022447-05', 'NCGC00178460-01', 'NCGC00261768-01', '6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidyl]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one', 'AC-30888', 'BS-49232', 'HY-10791', 'SY274388', 'SBI-0051053.P003', 'CS-0002823', 'EU-0101083', 'NS00068305', 'R-103', 'D05738', 'AB00053288_14', 'A848404', 'L001003', 'R 55667R 55667', 'Q3937260', 'SR-01000000024-3', 'SR-01000000024-4', 'BRD-K40887525-001-02-9', 'BRD-K40887525-001-14-4', 'ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one', '6-[2-[4-bis(4-Fluorophenyl)methylene]-1-piperidinyl]-', '(+)-6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one', '(ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-2,3-dihydro-1H-indolizin-5-one', '(ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-thiazolo[3,2-a]pyrimidin-5-one', '6-(2-(4-[Bis(4-fluorophenyl)methylene]-1-piperidinyl)ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one #', '6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-8,8a-dihydro-thiazolo[3,2-a]pyrimidin-5-one', '6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-thiazolo[3,2-a]pyrimidin-5-one', '6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-thiazolo[3,2-a]pyrimidin-5-one (Ritanserin)', '6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-thiazolo[3,2-a]pyrimidin-5-one(Ritanserin)', '6-[2-[4-[bis(4-fluorophenyl)-methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]-pyrimidin-5-one', 'E2J', 'ritanserin', 'Ritanserin', '87051-43-2']	477.16864	5.9498600000000055	positive	mcedrug	pluskal_fda_drugs_5005_J22_id
LREQLEBVOXIEOM-UHFFFAOYSA-N	LREQLEBVOXIEOM	CC(N)CCCC(C)(C)O	CC(N)CCCC(C)(C)O	heptaminol	['heptaminol', '6-amino-2-methylheptan-2-ol', '372-66-7', '6-Amino-2-methyl-2-heptanol', 'Corasore', 'Heptaminolum', '2-HEPTANOL, 6-AMINO-2-METHYL-', '2-Methyl-2-hydroxy-6-aminoheptane', 'Ginkor', 'RP-2831 hydrochloride', '3DQS188SY5', '6-hydroxy-6-methyl-2-heptamine', 'Heptaminol (INN)', 'HEPTAMINOL [INN]', 'Heptaminol [INN:BAN]', 'Ginkor Fort', 'Heptaminolum [INN-Latin]', 'EINECS 206-758-0', 'BRN 1209267', 'UNII-3DQS188SY5', '2-methyl-6-amino-2-heptanol', '2-Amino-6-hydroxy-6-methylheptane', 'Spectrum_000001', 'Heptaminol (>85%)', 'HEPTAMINOL [MI]', 'Prestwick0_000015', 'Prestwick1_000015', 'Prestwick2_000015', 'Prestwick3_000015', 'Spectrum2_001536', 'Spectrum3_001907', 'Spectrum4_000167', 'Spectrum5_001020', 'HEPTAMINOL [WHO-DD]', '6-amino2-methyl-2-heptanol', 'BSPBio_000049', 'BSPBio_003474', 'KBioGR_000653', 'KBioSS_000341', '4-04-00-01809 (Beilstein Handbook Reference)', 'DivK1c_000924', 'SCHEMBL152610', 'SPBio_001352', 'SPBio_001970', 'BPBio1_000055', 'CHEMBL2111076', 'DTXSID4048484', 'CHEBI:94362', 'KBio1_000924', 'KBio2_000341', 'KBio2_002909', 'KBio2_005477', 'KBio3_002978', 'NINDS_000924', 'BDBM50101812', '6-METHYL-2-AMINO-6-HEPTANOL', 'AKOS005536007', 'DB13574', 'IDI1_000924', 'NCGC00178043-01', 'NCGC00178043-02', '1ST11095', '6-HYDROXY-6-METHYL-2-HEPTYLAMINE', '6-Amino-2-methyl-2-heptanol, AldrichCPR', '6-HYDROXY-6-METHYL-2-AMINOHEPTANE', 'SBI-0051789.P002', '(5-HYDROXY-1,5-DIMETHYLHEXYL)AMINE', 'AB00053652', 'NS00005329', 'D07158', 'AB00053652_04', 'A874136', 'Q417921', 'BRD-A32988684-003-01-2', 'Heptaminol hydrochloride', '543-15-7', '6-Amino-2-methyl-2-heptanol hydrochloride', 'Cardiosintol', 'Cortensor', 'Arcor tropfen', 'Heptylon', 'Isoktamil', 'Izoktamil', 'Respirin', 'Corasor', 'Eoden', 'Heptaminol (hydrochloride)', 'Heptamyl hydrochloride', 'Heptamyl', '2-Methyl-6-amino-2-heptanol hydrochloride', '2-HEPTANOL, 6-AMINO-2-METHYL-, HYDROCHLORIDE', '6-Methyl-2-amino-6-heptanol hydrochloride', 'XB3RM40HIR', 'NSC-758406', '6-amino-2-methylheptan-2-ol hydrochloride', 'DTXSID9045891', 'Heptamyl tropfen', '2831RP', 'RP 2831', 'RP-2831', 'NCGC00095021-01', 'Coreptil', 'Delmiton', '6-amino-2-methylheptan-2-ol;hydrochloride', 'Heptylon tropfen', 'Hept-a-myl tropfen', 'DTXCID7025891', 'Heptaminol HCl', 'EA-85', 'SR-01000872644', 'EINECS 208-837-5', 'UNII-XB3RM40HIR', 'R.P. 2831', 'Prestwick_257', '2-Heptylamine, 6-hydroxy-6-methyl-, hydrochloride', 'Heptaminolhydrochlorid', 'Hept-a-myl (TN)', 'CAS-543-15-7', '6-Hydroxy-6-methyl-2-heptylamine Hydrochloride', 'SCHEMBL317122', 'SPECTRUM1503218', 'CHEMBL2107282', 'HMS1568C11', 'HMS1922I21', 'Pharmakon1600-01503218', 'HY-B1231', 'Tox21_111391', 'CCG-39314', 'HEPTAMINOL HYDROCHLORIDE [MI]', 'NSC758406', 'AKOS024348835', 'Tox21_111391_1', 'CS-4878', 'NSC 758406', 'HEPTAMINOL HYDROCHLORIDE [MART.]', 'HEPTAMINOL HYDROCHLORIDE [WHO-DD]', 'NCGC00095021-02', 'NCGC00178043-05', 'MS-22969', 'NS00080303', 'D08038', 'F85260', 'HEPTAMINOL HYDROCHLORIDE [EP MONOGRAPH]', '6-AMINO-2-METHYL-HEPTAN-2-OL HYDROCHLORIDE', 'SR-01000872644-1', 'SR-01000872644-2', 'Q27293761', '2-HEPTANOL, 6-AMINO-2-METHYL-, HYDROCHLORIDE (1:1)', 'Heptaminol hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'heptaminol', 'Heptaminol (hydrochloride)', '543-15-7']	145.146664	1.2748000000000002	positive	mcedrug	pluskal_fda_drugs_5005_J22_id
ASWVTGNCAZCNNR-UHFFFAOYSA-N	ASWVTGNCAZCNNR	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	sulfamethazine	"['sulfamethazine', 'Sulfadimidine', '57-68-1', 'Sulfadimerazine', 'Sulfamezathine', 'Sulphamethazine', 'Sulfadimethyldiazine', 'Sulfadimethylpyrimidine', '4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide', 'Sulfadimezine', 'Sulphadimidine', 'Sulphamezathine', 'Sulfamethiazine', 'Sulphadimethylpyrimidine', 'Sulphamethasine', 'Sulfadimesin', 'Sulfadimesine', 'Sulfadimezin', 'Sulfadimidin', 'Sulfadimidinum', 'Sulfadine', 'Sulfametazyny', 'Sulphamidine', 'Sulphodimezine', 'Cremomethazine', 'Kelametazine', 'Sulfadimidina', 'Sulfametazina', 'Sulfodimesin', 'Sulfodimezine', 'Azolmetazin', 'Dimezathine', 'Pirmazin', 'Spanbolet', 'Superseptil', 'Superseptyl', 'Vertolan', 'Diazil', 'Mermeth', 'Neasina', 'Neazina', 'Sulfa-Isodimerazine', 'Intradine', 'Diazyl', 'Calfspan Tablets', 'Dimidin-R', 'Hava-Span', '4,6-Dimethyl-2-sulfanilamidopyrimidine', 'Sa III', 'Sulfamidine', 'SulfaSURE SR Bolus', '2-Sulfanilamido-4,6-dimethylpyrimidine', '4-Amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide', 'Primazin', 'N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', '4,6-Dimethylsulfadiazine', '2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine', 'Diazil (the sulfanilamide)', 'Sulmet', 'A-502', 'NCI-C56600', 'Benzenesulfonamide, 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)-', ""6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin"", 'N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', 'N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide', '4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide', 'sulfamethazone', 'Diazilsulfadine', 'Calfspan', '(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin', 'BN 2409', 'Sulka k boluses', 'CHEBI:102265', 'S-Dimidine', 'N(sup 1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide', '2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine', 'Sulfadimidine;Sulfadimerazine', 'NSC-67457', 'NSC-683529', 'Sulfadimidine (INN)', 'DTXSID6021290', 'Sulfamethazine (USP)', 'Sulfamethazine [USP]', 'Sulfadimezinum', '4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide', '4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide', 'MFCD00006066', '48U51W007F', 'BN-2409', 'N(Sup1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide', 'Sulfanilamide, N(sup1)-(4,6-dimethyl-2-pyrimidinyl)-', 'MLS000069711', 'DTXCID201290', 'Solfadimidina', 'n(sup1)-(2,6-Dimethylpyrimid-4-yl)sulfanilamide', 'N(Sup1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', 'NSC67457', 'Sulfanilamide, N1-(4,6-dimethyl-2-pyrimidinyl)-', 'Sulka S Boluses', 'NSC683529', 'SULFOSE COMPONENT SULFAMETHAZINE', 'SMZ', 'TERFONYL COMPONENT SULFAMETHAZINE', 'LANTRISUL COMPONENT SULFAMETHAZINE', 'NCGC00018243-07', 'SULFALOID COMPONENT SULFAMETHAZINE', 'NEOTRIZINE COMPONENT SULFAMETHAZINE', 'SMR000017409', 'SULFAMETHAZINE COMPONENT OF SULFOSE', 'SULFAMETHAZINE COMPONENT OF TERFONYL', 'TRISULFAPYRIMIDINES (SULFAMETHAZINE)', 'Solfadimidina [DCIT]', 'SULFAMETHAZINE COMPONENT OF LANTRISUL', 'SULFAMETHAZINE COMPONENT OF SULFALOID', 'N1-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', 'Sulfametazyny [Polish]', 'SULFAMETHAZINE COMPONENT OF NEOTRIZINE', 'Sulfamethazine 100 microg/mL in Acetonitrile', 'TRIPLE SULFOID COMPONENT SULFAMETHAZINE', 'N1-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide', 'SULFADIMIDINE [INN]', 'SULFAMETHAZINE COMPONENT OF TRIPLE SULFOID', 'SULFAMETHAZINE (IARC)', 'SULFAMETHAZINE [IARC]', 'SULFADIMIDINE (MART.)', 'SULFADIMIDINE [MART.]', 'Sulfadimidinum [INN-Latin]', 'Sulfadimidina [INN-Spanish]', 'SULFAMETHAZINE (USP-RS)', 'SULFAMETHAZINE [USP-RS]', 'Sulfametazina [Italian]', 'SULFADIMIDINE (EP IMPURITY)', 'SULFADIMIDINE [EP IMPURITY]', 'HSDB 4157', 'SULFADIMIDINE (EP MONOGRAPH)', 'SULFADIMIDINE [EP MONOGRAPH]', '4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzene-13C6-sulfon-amide', 'SULFAMETHAZINE (USP MONOGRAPH)', 'SULFAMETHAZINE [USP MONOGRAPH]', 'Sulfadimidine [INN:BAN]', 'CAS-57-68-1', 'CCRIS 3701', 'Sulfamezathine (TN)', 'EINECS 200-346-4', 'NSC 67457', 'BRN 0261304', 'N(sup 1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide', 'ulfamethazine', 'Panazin', 'AI3-26817', 'Sulmet Oblets', 'Dimidim-R', 'UNII-48U51W007F', 'Sustain III', 'Sulka-S Bolus', '(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin [German]', ""6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin [German]"", 'Supra Sulfa III', 'Sustain III Calf', 'Sulfadimidine,(S)', 'SulfaTECH SR', 'Sulfanilamide, N(1)-(4,6-dimethyl-2-pyrimidinyl)-', 'AZOLMETAZINE', 'SULFISOMIDON', '4-Amino-N-(4,6-dimethyl-2-pyrimidyl)benzenesulfonamide', 'Sentry aq mardel biospheres maracyn plus', 'Spectrum_000990', 'Sulfadimidinun (Latin)', '[(4-Aminophenyl)sulfonyl](4,6-dimethylpyrimidin-2-yl)amine', '4-amino-N-(4', 'Opera_ID_1374', 'Prestwick0_000775', 'Prestwick1_000775', 'Prestwick2_000775', 'Prestwick3_000775', 'Spectrum2_001321', 'Spectrum3_001700', 'Spectrum4_000344', 'Spectrum5_001270', 'Sulfamethazine, >=99%', 'Sulmet Solution Injectable', 'CHEMBL446', 'Epitope ID:122238', 'Sulfamethazine Spanbolet II', 'Cambridge id 5251384', 'NCIOpen2_003489', 'BIDD:PXR0093', 'Oprea1_142608', 'Oprea1_677935', 'BSPBio_000850', 'BSPBio_003260', 'CBDivE_012932', 'KBioGR_000747', 'KBioSS_001470', 'SULFAMETHAZINE [HSDB]', '5-25-10-00250 (Beilstein Handbook Reference)', 'MLS000103403', 'MLS001077331', 'MLS002454449', 'DivK1c_000293', 'SCHEMBL151305', 'SPECTRUM1500548', 'SULFAMETHAZINE [VANDF]', 'SPBio_001441', 'SPBio_002789', 'SULFADIMIDINE [WHO-DD]', 'SULFADIMIDINE [WHO-IP]', 'BPBio1_000936', 'Sulfamethazine Sustained Release', 'Sulfanilamide, N(sup 1)-(4,6-dimethyl-2-pyrimidinyl)-', 'ASWVTGNCAZCNNR-UHFFFAOYSA-', 'GTPL12642', 'HMS500O15', 'KBio1_000293', 'KBio2_001470', 'KBio2_004038', 'KBio2_006606', 'KBio3_002480', 'J01EB03', 'NINDS_000293', 'HMS1921A17', 'HMS2092I19', 'HMS3652K03', 'Pharmakon1600-01500548', 'SULFAMETHAZINE [GREEN BOOK]', 'BCP28439', 'HY-B0035', 'Sulfadimidine for peak identification', 'SULFAMETHAZINE [ORANGE BOOK]', 'Tox21_110847', 'Tox21_202221', 'Tox21_303006', 'CCG-39259', 'NSC757326', 's3133', 'Sulfamethazine Sustained Release Calf', 'SULFADIMIDINUM [WHO-IP LATIN]', 'AKOS000119894', 'Tox21_110847_1', 'DB01582', 'MS-1576', 'NSC-757326', 'IDI1_000293', 'NCGC00018243-01', 'NCGC00018243-02', 'NCGC00018243-03', 'NCGC00018243-04', 'NCGC00018243-05', 'NCGC00018243-06', 'NCGC00018243-08', 'NCGC00018243-09', 'NCGC00021490-03', 'NCGC00021490-04', 'NCGC00021490-05', 'NCGC00021490-06', 'NCGC00256371-01', 'NCGC00259770-01', 'Sulmet Drinking Water Solution, 12.5%', 'WLN: T6N CNJ BMSWR DZ& D1 F1', 'AC-16126', 'Sulfanilamide,6-dimethyl-4-pyrimidinyl)-', 'SBI-0051522.P003', 'SULFAMETHAZINE (TRISULFAPYRIMIDINES)', 'Sustain III Bolus, Sustain III Calf Bolus', 'A 502', 'NS00000199', 'NS00114258', 'SW219689-1', 'Benzenesulfonamide,6-dimethyl-4-pyrimidinyl)-', 'EN300-16843', 'C19530', 'D02436', 'F85014', 'Sulfamethazine 1000 microg/mL in Acetonitrile', 'AB00052097_12', 'AB00052097_13', 'A831551', 'SR-01000000211', 'Sulfamethazine, Vetec(TM) reagent grade, >=99%', 'Sulfamethazine, VETRANAL(TM), analytical standard', 'Q3976823', 'SR-01000000211-3', 'W-105450', '4-amino-N-(4,6-dimethyl-2-pyridyl)benzenesulfonamide', 'BRD-K11640013-001-02-6', 'BRD-K11640013-236-03-6', 'Z56791687', '2-(4-Aminobenzenesulfonylamino)-4,6-dimethylpyrimidine', 'F1443-4796', '2-(P-AMINOBENZENESULFONAMIDO)-4,6-DIMETHYLPYRIDINE', 'TRISULFAPYRIMIDINES (SULFAMETHAZINE) [ORANGE BOOK]', 'N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide sulfadimidine', 'Sulfadimidine, European Pharmacopoeia (EP) Reference Standard', '(4-AMINO-N-(4,6-DIMETHYL-2-PYRIMIDINYL)BENZENE SULFONAMIDE', '4-AMINO-N-(4,6-DIMETHYL-2-PYRIMIDINYL)BENZENESULFONAMINDE', 'HSDB 4157; HSDB 4157; HSDB 4157;Sulfadimidine;Sulfadimerazine', 'Sulfamethazine, United States Pharmacopeia (USP) Reference Standard', 'Sulfadimidine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)', 'sulfamethazine', 'Sulfamethazine', '57-68-1']"	278.083747	0.4977899999999997	positive	mcedrug	pluskal_fda_drugs_5005_J22_id
JTEGQNOMFQHVDC-NKWVEPMBSA-N	JTEGQNOMFQHVDC	Nc1nc(=O)n(C2CSC(CO)O2)cc1	Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1	lamivudine	"['lamivudine', '134678-17-4', 'Epivir', 'Zeffix', 'Heptovir', 'Epivir-HBV', '136891-12-8', 'BCH-189', '3TC', 'Heptodin', '4-amino-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one', 'GR109714X', ""(-)-2'-Deoxy-3'-thiacytidine"", 'GR-109714X', 'VIROLAM', ""3'-Thia-2',3'-dideoxycytidine"", '(-)-BCH-189', ""beta-L-2',3'-Dideoxy-3'-thiacytidine"", ""beta-L-3'-Thia-2',3'-dideoxycytidine"", ""2',3'-Dideoxy-3'-thiacytidine"", 'CIS-LAMIVUDINE', '4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one', 'GR 109714X', 'Lamivudine teva', '(-)NGPB-21', 'BCH 189, (-)-', '4-Amino-1-(cis-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one', '(-)-1-((2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine', '4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]-1,2-DIHYDROPYRIMIDIN-2-ONE', '4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]-2(1H)-PYRIMIDINONE', 'Hepitec', '4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one', 'CHEBI:63577', '(-)-1-[(2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', '4-Amino-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinone', 'MFCD00869739', '2(1H)-Pyrimidinone, 4-amino-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2R-cis)-', '2T8Q726O95', 'NSC-760061', 'Heptivir', 'Lamivir', 'Zefix', 'BCH 189', 'Lamivudine [USAN:BAN:INN]', ""(-)-(2'R,5'S)-1-[2'-Hydroxymethyl-5'-(1,3-oxathiolanyl)]cytosine"", '2(1H)-Pyrimidinone, 4-amino-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-', '2(1H)-Pyrimidinone, 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-', 'Epivir(TM)', 'HHA & Lamivudine', 'Lamivudine & GNA', 'SMR000466319', 'Epivir (TN)', '(-)-BCH 189', 'DTHC', 'BCH189', 'CHEMBL141', 'HSDB 7155', 'DRG-0126', '3TC and NV-01', '(-)-SddC', 'DTXSID7023194', 'Lamivudinum', 'Lamivudine (JAN/USP/INN)', '3TC & GNA', '3TC & SST', 'HHA & 3TC', '(+/-)-SddC', 'CCRIS 9274', 'NSC620753', 'UNII-2T8Q726O95', 'BCH-790', 'Lamivudine [USAN:USP:INN:BAN]', 'NCGC00159341-04', 'Lamivudine- Bio-X', 'GG-714', 'Lamivudine (EPIVIR)', 'CPD000466319', 'LAMIVUDINE [MI]', '(+/-)-3TC', '(+/-)-BCH-189', 'LAMIVUDINE [INN]', 'LAMIVUDINE [JAN]', 'LAMIVUDINE [HSDB]', 'LAMIVUDINE [USAN]', 'LAMIVUDINE [VANDF]', 'LAMIVUDINE [MART.]', 'LAMIVUDINE [USP-RS]', 'LAMIVUDINE [WHO-DD]', 'LAMIVUDINE [WHO-IP]', 'MLS000759424', 'MLS001424097', 'MLS006011910', 'BIDD:GT0033', 'LAMIVUDINE [EMA EPAR]', 'SCHEMBL109675', 'AMY384', 'LAMIVUDINE [EP IMPURITY]', 'LAMIVUDINE [ORANGE BOOK]', 'GTPL12673', 'LAMIVUDINE [EP MONOGRAPH]', 'JTEGQNOMFQHVDC-NKWVEPMBSA-N', 'KIVEXA COMPONENT LAMIVUDINE', 'HMS2051D21', 'HMS3259F08', 'HMS3713C16', 'LAMIVUDINE [USP MONOGRAPH]', 'EPZICOM COMPONENT LAMIVUDINE', 'LAMIVUDINUM [WHO-IP LATIN]', 'TEMIXYS COMPONENT LAMIVUDINE', 'TRIUMEQ COMPONENT LAMIVUDINE', 'COMBIVIR COMPONENT LAMIVUDINE', 'HY-B0250', 'LAMIVUDINE TEVA PHARMA B.V.', 'TRIZIVIR COMPONENT LAMIVUDINE', 'BDBM50366817', 'DELSTRIGO COMPONENT LAMIVUDINE', 'MFCD00870542', 's1706', 'lamivudine & TNF-alpha & IFN-gamma', 'TELURA COMPONENT OF LAMIVUDINE', 'AKOS005622556', 'AKOS015854841', 'LAMIVUDINE COMPONENT OF EPZICOM', 'LAMIVUDINE COMPONENT OF TEMIXYS', 'LAMIVUDINE COMPONENT OF TRIUMEQ', 'Lamivudine, >=98% (HPLC), powder', '(-)-BCH189', 'AC-1416', 'CCG-100984', 'DB00709', 'KS-1073', 'LAMIVUDINE COMPONENT OF COMBIVIR', 'LAMIVUDINE COMPONENT OF DUTREBIS', 'LAMIVUDINE COMPONENT OF TRIZIVIR', 'NC00234', 'NC00705', 'NSC 760061', 'LAMIVUDINE COMPONENT OF DELSTRIGO', 'NCGC00159341-05', 'NCGC00159341-18', 'NCGC00159341-20', 'BL164607', 'EMTRICITABINE IMPURITY C [WHO-IP]', 'L0217', 'NS00007004', 'rac-cis-Lamivudine ((2RS,5SR)-Lamivudine)', 'SW197614-3', 'C07065', 'D00353', 'EN300-123034', 'Lamivudine 100 microg/mL in Acetonitrile:Water', 'P17147', 'AB00639995-06', 'AB00639995-08', 'AB00639995_09', 'Q422631', 'SR-01000759420', 'J-700183', 'Q-201275', 'SR-01000759420-5', 'LAMIVUDINE/ZIDOVUDINE TEVA COMPONENT LAMIVUDINE', 'LAMIVUDINE COMPONENT OF LAMIVUDINE/ZIDOVUDINE TEVA', 'Z1509637175', 'Lamivudine, British Pharmacopoeia (BP) Reference Standard', 'Lamivudine, European Pharmacopoeia (EP) Reference Standard', '(2R,5S)-1-[2-(Hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', "".beta.-L-(-)-2',3'-dideoxy-3'-thiacytidine & Sho-Saiko-To"", 'Lamivudine, United States Pharmacopeia (USP) Reference Standard', '(+/-) (Cis)-1-[2-(Hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine', ""(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; LAMIVUDINE; EPIVIR"", 'Lamivudine, 1.0 mg/mL in methanol, certified reference material', 'Lamivudine, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-(cis)-4-Amino-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)-(1H)-pyrimidin-2-one', '2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl], (+/-) (Cis)', '4-amino-1-[(2R,5S)-2-(hydroxymethyl)-[1,3]-oxathiolan-5-yl]-(1H)-pyrimidin-2-one', '4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-Oxathiolan-5-yl]-(1H)-pyrimidin-2-one', 'cis(+/-)-4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone', 'Lamivudine for system suitability 1, European Pharmacopoeia (EP) Reference Standard', 'Lamivudine for system suitability 2, European Pharmacopoeia (EP) Reference Standard', '1117764-41-6', '2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl], (-)(2R,5S) & Galanthus Nivalis Agglutinin (GNA)', '2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl], (-)(2R,5S) & Hippeastrum hybrid agglutinin( HHA)', '4-AMINO-1-((2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL)PYRIMIDIN-2(1H)-ONE [WHO-IP]', 'lamivudine', 'Lamivudine', '134678-17-4']"	229.052112	-0.0748200000000002	positive	mcedrug	pluskal_fda_drugs_5005_J22_id
WLHQHAUOOXYABV-UHFFFAOYSA-N	WLHQHAUOOXYABV	CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O	Lornoxicam	['Lornoxicam', '70374-39-9', 'Chlortenoxicam', 'Xefocam', 'Xefo', 'Lorcam', 'Lornoxicamum', 'Ro 13-9297', 'Lornoxicamum [INN-Latin]', 'Taigalor', 'Safem', 'Telos', 'Lorcam (TN)', 'CLTX', 'Lornoxicam (Xefo)', 'CCRIS 8589', 'NSC-759620', 'Ro-13-9297', '6-chloro-4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'CHEBI:31783', 'ER09126G7A', 'MFCD00866163', '6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide', 'Chlortenoxicam;Ro 13-9297;TS110', 'Ro-139297', '6-Chloro-4-hydroxy-2-methyl-N-2-pyridinyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-Dioxide', '6-chloro-4-hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide', '70374-27-5', '6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxamide', 'SMR000550483', 'Lornoxicam [USAN:INN:BAN]', 'BRN 1039965', 'UNII-ER09126G7A', 'LORNOXICAM [MI]', 'LORNOXICAM [INN]', 'LORNOXICAM [JAN]', 'LORNOXICAM [USAN]', 'LORNOXICAM [MART.]', 'LORNOXICAM [WHO-DD]', 'SCHEMBL35101', 'SCHEMBL35102', '2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 6-chloro-4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '6-Chloro-4-hydroxy-2-methyl-N-2-pyridyl-2H-thieno(2,3-e)-1,2-thiazine-3-carboxamide 1,1-dioxide', 'MLS001165721', 'MLS001304721', 'MLS006010084', 'Lornoxicam (JAN/USAN/INN)', 'SCHEMBL1650239', 'CHEMBL1569487', 'CHEMBL3188235', 'Lornoxicam, >=98% (HPLC)', 'BDBM92331', 'WLHQHAUOOXYABV-UHFFFAOYSA-N', 'HMS2231B07', 'HMS3264I20', 'HMS3655N13', 'HMS3887C17', 'Pharmakon1600-01502302', 'TS110', 'BCP04666', 'HY-B0367', 'NSC759620', 's2047', 'TS 110', 'TS-110', 'AKOS000281810', 'AKOS021982478', 'AKOS026750113', 'AB07518', 'AC-4675', 'BCP9000860', 'CCG-213023', 'DB06725', 'KS-1080', 'NSC 759620', 'NCGC00246566-01', 'NCGC00346667-01', 'NCGC00346667-02', '6-chloro-4-hydroxy-2-methyl-3-(2-pyridylcarbamoyl)-2H-thieno[2,3-e]-1,2-thiazine-1,1-dioxide', 'HN-10000', 'BCP0726000036', 'FT-0630797', 'FT-0670854', 'L0239', 'NS00004372', 'SW220125-1', 'C76243', 'D01866', 'AB00876293_04', 'AB00876293_06', 'EN300-6488763', 'A836864', 'SR-01000799148', 'Q-101309', 'Q2734874', 'SR-01000799148-3', 'Z2235801980', '(3E)-6-chloro-3-[hydroxy(pyridin-2-ylamino)methylene]- 2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2] thiazin- 4 - one 1,1-dioxide', '(3e)-6-chloro-3-[hydroxyl(pyridin-2-ylamino)methylene]-2-methyl-2,3-dihydro-4h-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide', '(3Z)-6-chloranyl-2-methyl-1,1-bis(oxidanylidene)-3-[oxidanyl-(pyridin-2-ylamino)methylidene]thieno[2,3-e][1,2]thiazin-4-one', '(3Z)-6-chloro-3-[hydroxy-(2-pyridinylamino)methylidene]-2-methyl-1,1-dioxo-4-thieno[2,3-e]thiazinone', '2H-Thieno(3,2-e)-1,2-thiazine-3-carboxamide,   6-chloro-4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1|E?-thieno[2,3-e][1,2]thiazine-3-carboxamide', '6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1lambda6-thieno[2,3-e][1,2]thiazine-3-carboxamide', '6-Chloro-4-hydroxy-2-methyl-N-(2-pyridyl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-Dioxide', '6-chloro-4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide1,1-dioxide', '6-Chloro-4-hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide (Lornoxicam)', '6-Chloro-4-hydroxy-2-methyl-N-pyridin-2-yl-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide-1,1-dioxide', 'Lornoxicam', 'Lornoxicam', '70374-39-9']	370.980125	1.75257	both	mcedrug	pluskal_fda_drugs_5005_J22_id
KTHVBAZBLKXIHZ-UHFFFAOYSA-N	KTHVBAZBLKXIHZ	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	piperidolate	['piperidolate', '82-98-4', '1-Ethylpiperidin-3-yl 2,2-diphenylacetate', 'Dactil', '1-Ethyl-3-piperidyl diphenylacetate', 'N-Ethyl-3-piperidyl diphenylacetate', 'JB 305', 'Diphenylacetic acid, 1-ethyl-3-piperidyl ester', '3-Piperidinol, 1-ethyl-, diphenylacetate (ester)', '1087 A.N.', 'ACETIC ACID, DIPHENYL-, 1-ETHYL-3-PIPERIDYL ESTER', 'RJO31255V9', 'JB-305', 'Piperidolate (INN)', '1087-A.N.', 'Benzeneacetic acid, .alpha.-phenyl-, 1-ethyl-3-piperidinyl ester', 'PIPERIDOLATE [INN]', 'Piperidolato', 'Piperidolatum', 'Piperidolate [INN:BAN]', 'Piperidolatum [INN-Latin]', 'Piperidolato [INN-Spanish]', 'AN 1087', 'EINECS 201-449-7', 'BRN 0031110', 'UNII-RJO31255V9', '(1-ethylpiperidin-3-yl) 2,2-diphenylacetate', 'Spectrum_001383', 'Benzeneacetic acid, alpha-phenyl-, 1-ethyl-3-piperidinyl ester', 'Prestwick0_001055', 'Prestwick1_001055', 'Prestwick2_001055', 'Prestwick3_001055', 'Spectrum2_001073', 'Spectrum3_001524', 'Spectrum4_000737', 'Spectrum5_001067', 'PIPERIDOLATE [MI]', 'BSPBio_001010', 'BSPBio_002908', 'KBioGR_001034', 'KBioSS_001863', 'DivK1c_000112', 'PIPERIDOLATE [WHO-DD]', 'SCHEMBL249131', 'SPBio_001086', 'SPBio_002935', 'BPBio1_001112', 'CHEMBL1623992', 'DTXSID7048164', 'BDBM82378', 'CHEBI:91986', 'HY-B0962A', 'KBio1_000112', 'KBio2_001863', 'KBio2_004431', 'KBio2_006999', 'KBio3_002408', 'KTHVBAZBLKXIHZ-UHFFFAOYSA-N', 'NINDS_000112', 'BCP31766', 'EX-A3194', 'NSC_4839', 'MFCD00242588', 'AKOS016013077', 'CS-4447', 'DB13351', 'CAS_82-98-4', 'IDI1_000112', '1-Ethyl-3-piperidinyl diphenylacetate #', 'NCGC00178395-01', 'NCGC00178395-02', '3-Piperidinol, 1-ethyl-, diphenylacetate', 'AC-35671', 'MS-24807', 'SBI-0051738.P002', '(1-ethyl-3-piperidyl) 2,2-diphenylacetate', 'AB00053633', 'NS00001521', 'D08382', 'AB00053633_07', 'L001277', 'Q7197354', 'BRD-A97479839-003-05-9', 'BRD-A97479839-003-08-3', '2,2-diphenylacetic acid (1-ethyl-3-piperidinyl) ester', '1087 A.N.; BRN 0031110; Dactil; JB 305; Piperidolatum', 'Benzeneacetic acid,.alpha.-phenyl-, 1-ethyl-3-piperidinyl ester', 'Piperidolate (hydrochloride)', '129-77-1', 'piperidolate', 'Piperidolate (hydrochloride)', '129-77-1']	323.188529	3.736580000000002	positive	mcedrug	pluskal_fda_drugs_5005_J22_id
GKDRMWXFWHEQQT-UHFFFAOYSA-N	GKDRMWXFWHEQQT	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC	Fostamatinib	['Fostamatinib', '901119-35-5', 'R788', 'Fostamatinib (R788)', 'Tavlesse', 'R788 compound', 'Tavalisse', 'R-935788 Free acid', 'Fostamatinib(R788)', 'R-788 Free acid', 'R935788 FREE ACID', 'R788 FREE ACID', 'R 788', 'R-788', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'UNII-SQ8A3S5101', 'R 788 compound', 'Fostamatinib [USAN]', 'SQ8A3S5101', 'R7935788', 'Fostamatinib (USAN)', '2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 6-((5-fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-', '(6-((5-FLUORO-2-((3,4,5-TRIMETHOXYPHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-PYRIDO(3,2-B)(1,4)OXAZIN-4-YL)METHYL DIHYDROGEN PHOSPHATE', '[6-({5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}amino)-2,2-Dimethyl-3-Oxo-2,3-Dihydro-4h-Pyrido[3,2-B][1,4]oxazin-4-Yl]methyl Dihydrogen Phosphate', 'Fostamatinib [USAN:INN]', 'fostamatinibum', 'R-935788', '2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-', 'R788 (Fostamatinib)', 'FOSTAMATINIB [MI]', 'FOSTAMATINIB [INN]', 'FOSTAMATINIB [WHO-DD]', 'GTPL7796', 'SCHEMBL1201371', 'CHEMBL2103830', 'EX-A108', 'GKDRMWXFWHEQQT-UHFFFAOYSA-N', 'BCPP000226', 'DTXSID401009170', 'HMS3651H09', 'BCP01871', 'BDBM50431381', 'HY-13038A', 'MFCD16628163', 'NSC800102', 's2625', 'AKOS025404920', 'AM81257', 'BCP9000704', 'CCG-270128', 'DB12010', 'NSC-800102', 'PB25570', 'NCGC00346622-01', 'NCGC00346622-02', '[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxo-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate', 'AC-30126', 'AS-56399', 'FT-0699180', 'NS00072506', 'SW219234-1', 'D09347', 'A857764', 'EN300-20332957', 'J-517972', 'Q5473550', 'Z2235801948', 'R788;R7935788;R 788;R 7935788;R-788;R-7935788', '(6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)amino)-2,2-dimethyl-3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4(3H)-yl)methyl dihydrogen phosphate', '(6-(5-fluoro-2-(3,4,5-trimethoxyphenylamino)pyrimidin-4-ylamino)-2,2-dimethyl-3-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)methyl dihydrogen phosphate', '[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[2,3-e][1,4]oxazin-4-yl]methyl dihydrogen phosphate', '{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxy}phosphonic acid', '2RC', '6-((5-Fluoro-2-((3,4,5-trimethoxyphenyl)amino)-4-pyrimidinyl)amino)-2,2-dimethyl-4-((phosphonooxy)methyl)-2h-pyrido(3,2-b)-1,4-oxazi n-3(4h)-one', '6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'R 788; 6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-4-[(phosphonooxy)methyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one', 'Fostamatinib', 'Fostamatinib', '901119-35-5']	580.148291	-0.6581899999999985	both	mcedrug	pluskal_fda_drugs_5005_J22_id
CEAZRRDELHUEMR-CAMVTXANSA-N	CEAZRRDELHUEMR	CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)NC)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	Gentamicin C1	['Gentamicin C1', '25876-10-2', 'gentamicin', 'Gentamicin C1 Pentaacetate Salt', 'I904Y9FPPV', 'Gentamycin C1', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol', 'Gentamicin sulfate', 'GENTAMYCIN', 'AC1L2HZV', 'UNII-I904Y9FPPV', '51G', 'GENTAMICIN C1 [MI]', 'CHEMBL463809', 'DTXSID9023091', 'SCHEMBL19270300', 'CEAZRRDELHUEMR-CAMVTXANSA-N', 'HMS2090K12', 'RKL10091', 'BDBM50366389', 'NCGC00262591-04', 'D-Streptamine, O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-.alpha.-D-ribo-heptopyranosyl-(1.fwdarw.4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-.beta.-L-arabinopyranosyl-(1.fwdarw.6)]-2-deoxy-', 'D-Streptamine, O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-alpha-D-ribo-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-', 'NS00093649', 'C07656', 'AB01275504-01', 'Q27280589', '(1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside', '(2R, 3R, 4R, 5R)-2-[(1S, 2S, 3R, 4S, 6R)-4, 6-diamino-3-[(2R, 3R, 6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3, 5-diol', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-methylaminoethyl]oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-5-methyl-4-methylamino-oxane-3,5-diol', 'Gentamicine sulfate', 'Gentamicin, sulfate (salt)', 'Gentamicin sulfate salt', 'gentamicin sulfate (water content 10%)', 'GENTAMICIN SULPHATE', 'Gentamicin (sulfate)', 'Prestwick_240', 'CHEMBL1200643', 'HMS1568O22', 'HMS2095O22', 'HMS3712O22', 'AKOS026750085', 'CCG-220160', 'AS-35221', 'SR-01000872641', 'SR-01000872641-1', 'Gentamicin sulfate, meets EP, USP testing specifications', 'Gentamicin sulfate, meets USP testing specifications, powder', 'Gentamicin sulfate salt, potency: >=590 mug Gentamicin base per mg', 'Gentamicin sulfate, European Pharmacopoeia (EP) Reference Standard', 'Gentamicin sulfate from Micromonospora purpurea, ~700 U/mg dried material', 'Gentamicin sulfate salt, powder, BioReagent, suitable for cell culture', 'Gentamicin sulfate, United States Pharmacopeia (USP) Reference Standard', 'Gentamicin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Gentamicin Sulfate, Pharmaceutical Secondary Standard; Certified Reference Material', '1405-41-0', 'Gentamicin C1', 'Gentamicin (sulfate)', '1405-41-0']	477.316249	-3.327499999999995	missing	mcedrug	pluskal_fda_drugs_5005_K3_id
BYPFEZZEUUWMEJ-UHFFFAOYSA-N	BYPFEZZEUUWMEJ	CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	pentoxifylline	['pentoxifylline', 'Trental', '6493-05-6', 'Oxpentifylline', 'Pentoxifyllin', 'Pentoxyphylline', 'Torental', 'Pentoxiphyllium', 'Vazofirin', 'Dimethyloxohexylxanthine', '3,7-Dimethyl-1-(5-oxohexyl)xanthine', 'Pentoxiphyllin', 'Pentoxiphylline', 'Pentoxyfylline', '1-(5-Oxohexyl)theobromine', 'Rentylin', '3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione', 'BL 191', 'BL-191', '1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)-', 'Oxypentifylline', 'Pentoxifilina', 'Pentoxifyllinum', 'Pentoxyfilline', 'Pentoxyphyllin', '3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione', '3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione', '1-(5-Oxohexyl)-3,7-dimethylxanthine', 'SD6QCT3TSU', 'Theobromine, 1-(5-oxohexyl)-', 'NSC637086', 'Pentoxifilina [INN-Spanish]', 'Pentoxifyllinum [INN-Latin]', '3,7-Dimethyl-1-(5-oxohexyl)xantine', 'NSC 637086', 'NSC-637086', 'NSC-758481', '3,7-Dimethyl-1-(5-oxohexyl) xantine', '3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione', 'CCRIS 6832', 'DTXSID7023437', 'C04AD03', '3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione', 'UNII-SD6QCT3TSU', 'EHT 0202', 'EINECS 229-374-5', 'MFCD00063379', 'CHEMBL628', '1,2,3,6-Tetrahydro-3,7-dimethyl-1-(5-oxohexyl)-2,6-purindion', 'BRN 0558929', 'MLS000079026', 'CHEBI:7986', 'DTXCID803437', 'Azupentat', 'NCGC00015801-02', 'Durapental', 'SMR000035998', 'Pentoxifilina (INN-Spanish)', 'Pentoxifyllinum (INN-Latin)', '5-26-14-00081 (Beilstein Handbook Reference)', 'PNX', 'PENTOXIFYLLINE (MART.)', 'PENTOXIFYLLINE [MART.]', 'PENTOXIFYLLINE (USP-RS)', 'PENTOXIFYLLINE [USP-RS]', 'Hemovas', 'Ralofect', 'Vasofirin', 'Ikomio', 'Agapurin Retard', 'PENTOXIFYLLINE (EP MONOGRAPH)', 'PENTOXIFYLLINE [EP MONOGRAPH]', 'PENTOXIFYLLINE (USP MONOGRAPH)', 'PENTOXIFYLLINE [USP MONOGRAPH]', 'Pentoxil (TN)', 'Pentoxifylline (USAN:USP:INN:BAN:JAN)', 'Pentoxifylline [USAN:USP:INN:BAN:JAN]', 'Trental (TN)', 'CAS-6493-05-6', 'EHT0201', 'SR-01000075641', 'pentoxifillina', 'Pentoxyifylline', 'Pentopak', 'Pentoxifylline (JAN/USP/INN)', '3arr', '3aru', '3tvx', 'EHT-201', 'PTX;Oxpentifylline', 'EHT-0201', 'Prestwick_608', 'Pentoxifylline,(S)', 'Spectrum_001444', '2a3c', 'Opera_ID_1800', 'Prestwick0_000196', 'Prestwick1_000196', 'Prestwick2_000196', 'Prestwick3_000196', 'Spectrum2_001181', 'Spectrum3_001820', 'Spectrum4_000227', 'Spectrum5_001161', 'Lopac-P-1784', 'P 1784', 'PENTOXIFYLLINE [MI]', 'PENTOXIFYLLINE [INN]', 'PENTOXIFYLLINE [JAN]', 'Lopac0_000936', 'SCHEMBL34039', 'BSPBio_000151', 'BSPBio_003439', 'KBioGR_000893', 'KBioSS_001924', 'PENTOXIFYLLINE [USAN]', 'MLS000758298', 'MLS001201764', 'MLS001424051', 'BIDD:GT0174', 'DivK1c_000729', 'PENTOXIFYLLINE [VANDF]', 'SPECTRUM1503611', 'SPBio_001221', 'SPBio_002072', 'BPBio1_000167', 'GTPL7095', '1-(3-Carboxypropyl)-3,7-', 'PENTOXIFYLLINE [WHO-DD]', 'BDBM10850', 'HMS502E11', 'KBio1_000729', 'KBio2_001924', 'KBio2_004492', 'KBio2_007060', 'KBio3_002942', 'NINDS_000729', 'HMS1568H13', 'HMS1922E16', 'HMS2051N06', 'HMS2090H13', 'HMS2093G21', 'HMS2095H13', 'HMS2235C16', 'HMS3262L14', 'HMS3370D09', 'HMS3393N06', 'HMS3712H13', 'Pharmakon1600-01503611', 'BCP29306', 'HY-B0715', 'PENTOXIFYLLINE [ORANGE BOOK]', 'Tox21_110223', 'Tox21_500936', 'CCG-36382', 'NSC758481', 'PDSP1_001015', 'PDSP2_000999', 'AKOS000541484', 'Tox21_110223_1', 'AC-8381', 'DB00806', 'LP00936', 'NC00255', 'SDCCGSBI-0050910.P004', '3,7-dimethyl-1-(5-oxohexyl)-xanthine', 'CAS-1677687', 'IDI1_000729', 'NCGC00015801-01', 'NCGC00015801-03', 'NCGC00015801-04', 'NCGC00015801-05', 'NCGC00015801-06', 'NCGC00015801-07', 'NCGC00015801-08', 'NCGC00015801-09', 'NCGC00015801-10', 'NCGC00015801-12', 'NCGC00015801-17', 'NCGC00015801-21', 'NCGC00067069-02', 'NCGC00067069-03', 'NCGC00067069-04', 'NCGC00067069-05', 'NCGC00178062-01', 'NCGC00178062-02', 'NCGC00261621-01', 'AS-13662', 'SBI-0050910.P003', '1-(5-oxohexyl)theobromine (pentoxifylline)', 'AB00052363', 'EU-0100936', 'FT-0603570', 'FT-0657886', 'FT-0673610', 'NS00010010', 'P2050', 'S4345', 'SW196777-4', 'C07424', 'D00501', 'D70138', 'AB00052363-17', 'AB00052363_18', 'AB00052363_21', 'EN300-18527828', 'Q416331', '3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione', 'PTX; Oxpentifylline; BL191; BL 191; BL-191', 'SR-01000075641-1', 'SR-01000075641-4', 'SR-01000075641-7', 'SR-01000075641-9', 'BRD-K57569181-001-05-1', 'BRD-K57569181-001-16-8', 'Z1741982628', '3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydropurine-2,6-dione', '3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione #', 'pentoxifylline', 'Pentoxifylline', '6493-05-6']	278.13789	1.5643599999999998	positive	mcedrug	pluskal_fda_drugs_5005_K3_id
SWMDAPWAQQTBOG-UHFFFAOYSA-N	SWMDAPWAQQTBOG	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(-n2cnc(C)n2)nc1	COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(-n2cnc(C)n2)nc1	Fostemsavir	['Fostemsavir', '864953-29-7', 'BMS-663068', 'BMS 663068', 'BMS-663068 free acid', 'Fostemsavir [USAN]', 'Fostemsavir(BMS-663068)', '97IQ273H4L', '864953-29-7(free base)', 'Fostemsavir (USAN)', '[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', 'BMS663068', 'Piperazine, 1-benzoyl-4-((4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)oxoacetyl)-', '({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonic acid', '(3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl dihydrogen phosphate', 'UNII-97IQ273H4L', 'fostemsavir & N6', '[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', '1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)-', '1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-[(phosphonooxy)methyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-', 'GSK3684934', 'fostemsavir & PG16', 'fostemsavir & 4Dm2m', 'fostemsavir & VRC03', 'fostemsavir & CH106', 'fostemsavir & 35O22', 'fostemsavir & PGT128', 'FOSTEMSAVIR [MI]', 'FOSTEMSAVIR [INN]', 'fostemsavir & 3BNC117', 'fostemsavir & PG16-iMab', 'FOSTEMSAVIR [WHO-DD]', 'fostemsavir & PGT128-iMab', 'fostemsavir & VRC07-523', 'SCHEMBL754395', 'Fostemsavir; BMS-663068', 'CHEMBL3301594', 'GTPL11100', 'DTXSID40235596', 'fostemsavir & NIH45-46G54W', 'BCP13226', 'EX-A1973', 'BMS-626529 & 4Dm2m', 'HY-15440A', 's7220', 'AKOS025396430', 'BMS-626529 & PG16-iMab', 'CS-1059', 'DB11796', 'SB11250', 'BMS-626529 & PGT128-iMab', 'BMS626-529 & VRC03', 'GSK-3684934', 'BMS-626529 & N6', 'BMS-626529 & PG16', 'compound 35 [PMID: 29271653]', 'NCGC00510187-01', 'AC-30663', 'BMS-626529 & PGT128', 'BMS-626529 & CH106', 'BMS-626529 & 3BNC117', 'NS00071059', 'BMS-626529 & 35O22', 'BMS-626529 & VRC07-523', 'BMS626-529 & NIH45-46G54W', 'D10707', 'A863152', 'EN300-20207550', 'Q17001240', '(3-((4-Benzoyl-1-piperazinyl)(oxo)acetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo(2,3-c)pyridin-1-yl)methyl dihydrogen phosphate', '(3-((4-BENZOYLPIPERAZIN-1-YL)-OXOACETYL)-4-METHOXY- 7-(3-METHYL-1H-1,2,4-TRIAZOL-1-YL)-1H-PYRROLO(2,3-C)PYRIDIN- 1-YL)METHYL DIHYDROGEN PHOSPHATE', '1-(4-Benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-[(phosphonooxy)methyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-ethanedione', '864953-39-9', 'Fostemsavir tromethamine', 'Fostemsavir Tris', 'BMS-663068 Tris', 'BMS-663068 (Tris)', 'Rukobia', 'BMS 663068 (Tris)', 'GSK3684934A', 'Fostemsavir trometamol', 'Fostemsavir tromethamine [USAN]', 'UNII-2X513P36U0', 'BMS-663068-03', 'GSK-3684934A', '2X513P36U0', 'BMS-663068 TROMETHAMINE', 'Fostemsavir tromethamine (USAN)', '(3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo(2,3-c)pyridin-1-yl)methyl (ester) and 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (salt) hydrogen phosphate', '2-amino-2-(hydroxymethyl)propane-1,3-diol;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate', '{3-[2-(4-Benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methyl (ester) and 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (salt) hydrogen phosphate', 'Rukobia (TN)', 'CHEMBL3301598', 'SCHEMBL14659293', 'DTXSID201006863', 'BCP33672', 'FOSTEMSAVIR TROMETHAMINE [MI]', 'HY-15440B', 'AKOS030526947', 'CS-1060', 'FOSTEMSAVIR TROMETAMOL [WHO-DD]', 'Fostemsavir Tris (BMS-663068 Tris)', 'FOSTEMSAVIR TROMETHAMINE [ORANGE BOOK]', 'D10708', 'F84880', 'FOSTEMSAVIR TROMETHAMINEBMS-663068 Tris', 'A936470', 'Q27255740', 'Fostemsavir tromethamine;BMS-663068 Tris; BMS663068 Tris; BMS 663068 Tris', '{3-[(4-Benzoylpiperazin-1-yl)(oxo)acetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methyl dihydrogen phosphate--2-amino-2-(hydroxymethyl)propane-1,3-diol (1/1)', '2-Amino-2-(hydroxymethyl)propane-1,3-diol (3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl phosphate', 'Fostemsavir', 'Fostemsavir Tris', '864953-39-9']	583.158047	-0.0768499999999993	both	mcedrug	pluskal_fda_drugs_5005_K3_id
SJVQHLPISAIATJ-ZDUSSCGKSA-N	SJVQHLPISAIATJ	CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1	C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1	Duvelisib	['Duvelisib', '1201438-56-3', 'IPI-145', 'INK-1197', '(S)-3-(1-((9H-Purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one', 'IPI 145', 'UNII-610V23S0JI', 'Duvelisib (IPI-145, INK1197)', 'IPI145', 'INK-1147', '(S)-3-(1-(9H-purin-6-ylamino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one', '610V23S0JI', 'DTXSID80152697', '8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one', 'Duvelisib hydrate', 'Copiktra (TN)', '8-chloro-2-phenyl-3-((1S)-1-(9H-purin-6-ylamino)ethyl)-1(2H)-isoquinolinone', '1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-((1S)-1-(9H-purin-6-ylamino)ethyl)-', '1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-', '8-Chloro-2-phenyl-3-((1S)-1-(7H-purin-6-ylamino)ethyl)isoquinolin-1(2H)-one', 'compound 4904 (Patent US8193182)', 'compound 4904 [Patent US8193182]', 'Duvelisib [USAN]', 'Duvelisib [USAN:INN]', 'IPI-145 (INK1197)', 'duvelisibum', 'IPI-145;INK1197', 'INK1197', 'DUVELISIB [INN]', 'DUVELISIB [MI]', 'Duvelisib (USAN/INN)', 'Duvelisib (IPI-145)', 'DUVELISIB [WHO-DD]', 'SCHEMBL153543', 'GTPL7795', 'DUVELISIB [ORANGE BOOK]', 'CHEMBL3039502', 'DTXCID2075188', 'SCHEMBL18343557', 'SCHEMBL19670020', 'SCHEMBL20580104', 'CHEBI:131169', 'SJVQHLPISAIATJ-ZDUSSCGKSA-N', 'AMY24208', 'BCP07042', 'EX-A1562', 'BDBM50193013', 'MFCD15144635', 'NSC772469', 's7028', 'AKOS022186370', 'AKOS037515795', 'IPI-145, INK 1197, Duvelisib', 'CCG-268854', 'CS-0888', 'DB11952', 'NSC-772469', 'NCGC00351482-01', 'AC-30239', 'AS-16309', 'HY-17044', 'NS00073044', 'SW219822-1', 'D10555', 'EN300-18167128', 'Q27077129', 'IPI-145 pound>>INK1197; IPI 145; IPI145; INK-1197; INK 1197', '8-chloro-2-phenyl-3-[(1S)-1-[(9H-purin-6-yl)amino]ethyl]-1,2-dihydroisoquinolin-1-one', '8-Chloro-2-phenyl-3-[(1S)-1-[(9H-purin-6-yl)amino]ethyl]isoquinolin-1-one', 'Duvelisib', 'Duvelisib', '1201438-56-3']	416.115237	3.901220000000001	both	mcedrug	pluskal_fda_drugs_5005_K3_id
XUZMWHLSFXCVMG-UHFFFAOYSA-N	XUZMWHLSFXCVMG	CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1	CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1	Baricitinib	['Baricitinib', '1187594-09-7', 'olumiant', 'LY3009104', 'INCB028050', 'INCB 028050', '2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', 'INCB-028050', 'UNII-ISP4442I3Y', 'LY-3009104', 'ISP4442I3Y', 'Baricitinib [USAN:INN]', '1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', 'LY 3009104', '3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-', 'CHEBI:95341', 'DTXSID30152228', '2-(3-(4-(3H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', 'LY3009104 (phosphate);INCB028050 (phosphate)', 'INCB28050', '3-AZETIDINEACETONITRILE, 1-(ETHYLSULFONYL)-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-1H-PYRAZOL-1-YL]-', 'Baricitinib [USAN]', 'Baricitinib (LY3009104, INCB028050)', 'baricitinibum', 'C16H17N7O2S', 'INCB 28050', 'Olumiant (TN)', '(1-(Ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile', '{1-(ethylsulfonyl)-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]azetidin-3-yl}acetonitrile', '1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-azetidineacetonitrile', '2-(3-(4-(3H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile', '3JW', 'BARICITINIB [MI]', 'BARICITINIB [INN]', 'BARICITINIB [JAN]', 'JAK inhibitors: baricitinib', 'BARICITINIB [WHO-DD]', '2-[1-ETHYLSULFONYL-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PYRAZOL-1-YL]AZETIDIN-3-YL]ACETONITRILE', 'MLS006011247', 'SCHEMBL871150', 'Baricitinib (JAN/USAN/INN)', 'Baricitinib (LY3009104)', 'BARICITINIB [EMA EPAR]', 'Baricitinib (INCB028050)', 'GTPL7792', 'CHEMBL2105759', 'DTXCID5074719', 'BARICITINIB [ORANGE BOOK]', 'EX-A413', 'L04AA37', 'XUZMWHLSFXCVMG-UHFFFAOYSA-N', 'HMS3651L17', 'HMS3672M15', 'HMS3747G21', 'BCP04686', 'BDBM50021656', 'MFCD21608464', 'NSC799357', 's2851', 'AKOS022186127', 'AKOS025401933', 'AM81232', 'BCP9000380', 'CCG-268312', 'CS-0724', 'DB11817', 'DS-7641', 'NSC-799357', 'PB27275', 'SB10845', 'NCGC00345839-01', 'NCGC00345839-14', 'NCGC00345839-16', 'AC-27404', 'HY-15315', 'SMR004703006', 'BCP0726000031', 'Baricitinib (INCB28050, LY3009104)', 'FT-0775037', 'NS00072974', 'SW220096-1', 'D10308', 'A892931', 'EN300-24435973', 'J-503551', 'Q4860707', 'Z2724205326', '(1-(Ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)ethanenitrile', '2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl]acetonitrile', 'INCB 28050; INCB28050; LY-3009104;1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyriMidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile', 'Baricitinib', 'Baricitinib', '1187594-09-7']	371.116444	0.28724	both	mcedrug	pluskal_fda_drugs_5005_K3_id
GDLBFKVLRPITMI-UHFFFAOYSA-N	GDLBFKVLRPITMI	CC1=NS(=O)(=O)c2c(ccc(Cl)c2)N1	CC1=NS(=O)(=O)c2c(ccc(Cl)c2)N1	diazoxide	['diazoxide', '364-98-7', 'Proglycem', 'Hyperstat', 'Hypertonalum', 'Eudemine', 'Proglicem', 'Dizoxide', 'Mutabase', '7-Chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide', 'Diazossido', 'Diazoxidum', 'Sch 6783', 'Sch-6783', 'Diazoxido', 'SRG 95213', 'SRG-95213', 'C8H7ClN2O2S', 'Eudemine injection', '2H-1,2,4-Benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide', 'NSC-64198', 'Diazoxidum [INN-Latin]', 'Diazoxido [INN-Spanish]', 'NSC 76130', 'CHEBI:4495', 'UNII-O5CB12L4FN', 'EINECS 206-668-1', 'O5CB12L4FN', 'NSC 64198', 'NSC-76130', '3-methyl-7-chloro-1,2,4-benzothiadiazine 1,1-dioxide', 'DTXSID7022914', '7-Cloro-3-metil-2H-1,2,4-benzotiodiazina-1,1-diossido', 'NSC64198', 'NSC76130', 'MFCD00078578', 'MLS000028459', 'DTXCID902914', '364-98-7 (free)', '7-chloro-3-methyl-4H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide', 'Diazossido [Italian]', 'Diazoxide [USAN:USP:INN:BAN:JAN]', '7-Chloro-3-methyl-2H-1,2,4-benzothiadiazine1,1-dioxide', '7-chloro-3-methyl-4h-1,2,4-benzothiadiazine 1,1-dioxide', 'Diazossido [DCIT]', 'NCGC00015380-09', 'CAS-364-98-7', 'SMR000058392', '7-Chloro-3-methyl-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide', 'Diazoxidum (INN-Latin)', 'Diazoxido (INN-Spanish)', 'DIAZOXIDE (MART.)', 'DIAZOXIDE [MART.]', 'DIAZOXIDE (USP-RS)', 'DIAZOXIDE [USP-RS]', 'DIAZOXIDE (EP MONOGRAPH)', 'DIAZOXIDE [EP MONOGRAPH]', 'DIAZOXIDE (USP MONOGRAPH)', 'DIAZOXIDE [USP MONOGRAPH]', 'Aroglycem', '7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide', 'Diazoxide (USAN:USP:INN:BAN:JAN)', 'Hyperstat (TN)', 'SR-01000075314', '7-Chloro-3-methyl-2H-1,4-benzothiadiazine 1,1-dioxide', 'Diazoxide (JAN/USP/INN)', 'Eudimine', '2H-1,4-Benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide', '7-Cloro-3-metil-2H-1,2,4-benzotiodiazina-1,1-diossido [Italian]', 'Proglycem (TN)', 'Prestwick_163', 'Diazoxide Oral Solution', 'Tocris-0964', 'DIAZOXIDE [INN]', 'DIAZOXIDE [JAN]', 'Opera_ID_608', 'DIAZOXIDE [MI]', 'DIAZOXIDE [USAN]', 'Diazoxide Oral Suspension', 'Prestwick0_000087', 'Prestwick1_000087', 'Prestwick2_000087', 'Prestwick3_000087', 'Spectrum3_000735', 'Spectrum4_001248', 'DIAZOXIDE [VANDF]', 'Lopac-D-9035', 'CHEMBL181', 'D 9035', 'DIAZOXIDE [WHO-DD]', 'DIAZOXIDE [WHO-IP]', 'CBiol_001750', 'Lopac0_000404', 'SCHEMBL41254', 'BSPBio_000014', 'BSPBio_001307', 'BSPBio_002290', 'KBioGR_000027', 'KBioGR_001776', 'KBioSS_000027', 'MLS001076071', 'MLS001424164', 'SPECTRUM2300206', 'SPBio_001953', 'BPBio1_000016', 'GTPL2409', 'DIAZOXIDE [ORANGE BOOK]', 'CHEMBL1518123', 'BDBM86248', 'KBio2_000027', 'KBio2_002595', 'KBio2_005163', 'KBio3_000053', 'KBio3_000054', 'KBio3_001510', 'C02DA01', 'V03AH01', 'DIAZOXIDUM [WHO-IP LATIN]', 'Bio1_000036', 'Bio1_000525', 'Bio1_001014', 'Bio2_000027', 'Bio2_000507', 'HMS1361B09', 'HMS1568A16', 'HMS1791B09', 'HMS1922L22', 'HMS1989B09', 'HMS2051P20', 'HMS2089L04', 'HMS2093N12', 'HMS2095A16', 'HMS2234B23', 'HMS3261A10', 'HMS3267I11', 'HMS3371L13', 'HMS3393P20', 'HMS3402B09', 'HMS3411L18', 'HMS3675L18', 'HMS3712A16', 'HMS3885H12', 'Pharmakon1600-02300206', '2H-1,2, 4-Benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide', '7-Chloro-3-methyl-1lambda~4~,2,4-benzothiadiazin-1-ol 1-oxide', '7-chloro-3-methyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide', 'BCP26107', 'HY-B1140', 'NSC_3019', 'Tox21_110132', 'Tox21_500404', 'BDBM50237612', 'HB0244', 'KC-115', 'NSC759574', 's4630', 'AKOS015896340', 'AKOS024458715', 'Tox21_110132_1', 'CCG-101062', 'CCG-204497', 'CS-4745', 'DB01119', 'KS-1444', 'LP00404', 'NC00312', 'NSC-759574', 'SDCCGSBI-0050390.P002', 'IDI1_033777', 'Diazoxide 100 microg/mL in Acetonitrile', 'NCGC00015380-01', 'NCGC00015380-02', 'NCGC00015380-03', 'NCGC00015380-04', 'NCGC00015380-05', 'NCGC00015380-06', 'NCGC00015380-07', 'NCGC00015380-08', 'NCGC00015380-10', 'NCGC00015380-11', 'NCGC00015380-12', 'NCGC00015380-13', 'NCGC00015380-20', 'NCGC00022882-03', 'NCGC00024907-01', 'NCGC00024907-02', 'NCGC00024907-03', 'NCGC00024907-04', 'NCGC00024907-05', 'NCGC00024907-06', 'NCGC00024907-07', 'NCGC00024907-08', 'NCGC00261089-01', 'CAS_364-98-7', 'SY066792', 'D5402', 'EU-0100404', 'FT-0603087', 'NS00008680', 'VU0239714-6', 'C06949', 'D00294', 'EN300-122611', 'F12855', 'A823275', 'Q420009', 'SR-01000075314-1', 'SR-01000075314-3', 'SR-01000075314-4', 'SR-01000075314-6', '3-methyl-7-chloro-1,2,4-benzothiadiazine1,1-dioxide', 'BRD-K73109821-001-05-2', 'BRD-K73109821-001-10-2', 'Z1269122570', 'Diazoxide, European Pharmacopoeia (EP) Reference Standard', '4H-1,2,4-Benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide', '7-chloro-3-methyl-2H-1lambda6,2,4-benzothiadiazine-1,1-dione', '7-chloro-3-methyl-4h-1|E6,2,4-benzothiadiazine 1,1-dioxide', 'Diazoxide, United States Pharmacopeia (USP) Reference Standard', '7-chloro-3-methyl-2H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide', '7-chloro-3-methyl-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione', 'diazoxide', 'Diazoxide', '364-98-7']	229.991676	1.38398	both	mcedrug	pluskal_fda_drugs_5005_K3_id
KTHVBAZBLKXIHZ-UHFFFAOYSA-N	KTHVBAZBLKXIHZ	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1	piperidolate	['piperidolate', '82-98-4', '1-Ethylpiperidin-3-yl 2,2-diphenylacetate', 'Dactil', '1-Ethyl-3-piperidyl diphenylacetate', 'N-Ethyl-3-piperidyl diphenylacetate', 'JB 305', 'Diphenylacetic acid, 1-ethyl-3-piperidyl ester', '3-Piperidinol, 1-ethyl-, diphenylacetate (ester)', '1087 A.N.', 'ACETIC ACID, DIPHENYL-, 1-ETHYL-3-PIPERIDYL ESTER', 'RJO31255V9', 'JB-305', 'Piperidolate (INN)', '1087-A.N.', 'Benzeneacetic acid, .alpha.-phenyl-, 1-ethyl-3-piperidinyl ester', 'PIPERIDOLATE [INN]', 'Piperidolato', 'Piperidolatum', 'Piperidolate [INN:BAN]', 'Piperidolatum [INN-Latin]', 'Piperidolato [INN-Spanish]', 'AN 1087', 'EINECS 201-449-7', 'BRN 0031110', 'UNII-RJO31255V9', '(1-ethylpiperidin-3-yl) 2,2-diphenylacetate', 'Spectrum_001383', 'Benzeneacetic acid, alpha-phenyl-, 1-ethyl-3-piperidinyl ester', 'Prestwick0_001055', 'Prestwick1_001055', 'Prestwick2_001055', 'Prestwick3_001055', 'Spectrum2_001073', 'Spectrum3_001524', 'Spectrum4_000737', 'Spectrum5_001067', 'PIPERIDOLATE [MI]', 'BSPBio_001010', 'BSPBio_002908', 'KBioGR_001034', 'KBioSS_001863', 'DivK1c_000112', 'PIPERIDOLATE [WHO-DD]', 'SCHEMBL249131', 'SPBio_001086', 'SPBio_002935', 'BPBio1_001112', 'CHEMBL1623992', 'DTXSID7048164', 'BDBM82378', 'CHEBI:91986', 'HY-B0962A', 'KBio1_000112', 'KBio2_001863', 'KBio2_004431', 'KBio2_006999', 'KBio3_002408', 'KTHVBAZBLKXIHZ-UHFFFAOYSA-N', 'NINDS_000112', 'BCP31766', 'EX-A3194', 'NSC_4839', 'MFCD00242588', 'AKOS016013077', 'CS-4447', 'DB13351', 'CAS_82-98-4', 'IDI1_000112', '1-Ethyl-3-piperidinyl diphenylacetate #', 'NCGC00178395-01', 'NCGC00178395-02', '3-Piperidinol, 1-ethyl-, diphenylacetate', 'AC-35671', 'MS-24807', 'SBI-0051738.P002', '(1-ethyl-3-piperidyl) 2,2-diphenylacetate', 'AB00053633', 'NS00001521', 'D08382', 'AB00053633_07', 'L001277', 'Q7197354', 'BRD-A97479839-003-05-9', 'BRD-A97479839-003-08-3', '2,2-diphenylacetic acid (1-ethyl-3-piperidinyl) ester', '1087 A.N.; BRN 0031110; Dactil; JB 305; Piperidolatum', 'Benzeneacetic acid,.alpha.-phenyl-, 1-ethyl-3-piperidinyl ester', 'piperidolate', 'Piperidolate', '82-98-4']	323.188529	3.736580000000002	positive	mcedrug	pluskal_fda_drugs_5005_K3_id
AAFJXZWCNVJTMK-GUCUJZIJSA-N	AAFJXZWCNVJTMK	OC(C1CO1)C(O)C1CO1	O[C@H]([C@H](O)[C@@H]1CO1)[C@H]1CO1	Dianhydrogalactitol	['Dianhydrogalactitol', 'VAL-083', '23261-20-3', 'Dulcitol diepoxide', '1,2:5,6-DIANHYDROGALACTITOL', 'NSC-132313', '1,2:5,6-dianhdrogalactitol', '4S465RYF7M', 'Galactitol, 1,2:5,6-dianhydro-', '1,2-5,6-Dianhydro-dulcitol', 'Dulcitoldiepoxide', '(1R,2S)-1-((R)-oxiran-2-yl)-2-((S)-oxiran-2-yl)ethane-1,2-diol', 'UNII-4S465RYF7M', 'Dianhydrodulcitol;Dianhydrogalactitol', 'Dianhydrogalactitol [USAN:INN]', 'Dianhydrogalactitol [INN]', 'SCHEMBL4306431', 'CHEMBL3137322', 'Dianhydrogalactitol (USAN/INN)', 'DIANHYDROGALACTITOL [USAN]', 'DTXSID90878831', 'VAL083?', 'AAFJXZWCNVJTMK-GUCUJZIJSA-N', 'DIANHYDROGALACTITOL [WHO-DD]', 'AKOS040742808', 'CS-1358', 'DB12873', 'NSC-1323313', 'HY-16513', 'MS-22831', 'NS00069938', 'D10623', 'D87165', 'J-015059', 'Q27260414', '(1S,2R)-1-[(2S)-oxiran-2-yl]-2-[(2R)-oxiran-2-yl]ethane-1,2-diol', '(1R,2S)-1-[(2R)-OXIRAN-2-YL]-2-[(2S)-OXIRAN-2-YL]ETHANE-1,2-DIOL', 'meso-(1R,2S)-1-[(2R)-Oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol', 'Dianhydrogalactitol', 'VAL-083', '23261-20-3']	146.057909	-1.4942000000000004	missing	mcedrug	pluskal_fda_drugs_5005_K3_id
AILRADAXUVEEIR-UHFFFAOYSA-N	AILRADAXUVEEIR	COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1	Brigatinib	['Brigatinib', '1197953-54-0', 'ALUNBRIG', 'AP-26113', 'Brigatinib [USAN]', 'UNII-HYW8DB273J', 'HYW8DB273J', 'Brigatinib (AP-26113)', 'AP 26113', '(2-((5-chloro-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide', '2,4-Pyrimidinediamine, 5-chloro-N4-(2-(dimethylphosphinyl)phenyl)-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-', '(2-((5-Chloro-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethyl-,delta5-phosphanone', '2,4-Pyrimidinediamine, 5-chloro-N4-[2-(dimethylphosphinyl)phenyl]-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-', '5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine', '5-Chloro-N4-(2-(dimethylphosphoryl)phenyl)-N2-(2-methoxy-4-(4-(4-methylpiperazin-1- yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine', 'compound 11q (PMID: 27144831)', 'compound 11q [PMID: 27144831]', '5-Chloro-N~4~-[2-(Dimethylphosphoryl)phenyl]-N~2~-{2-Methoxy-4-[4-(4-Methylpiperazin-1-Yl)piperidin-1-Yl]phenyl}pyrimidine-2,4-Diamine', '5-Chloro-N4-(2-(dimethylphosphoryl)phenyl)-N2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine', '5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine', 'brigatinibum', 'Alunbrig (TN)', '6GY', 'BRIGATINIB [MI]', 'BRIGATINIB [INN]', 'BRIGATINIB [JAN]', 'Brigatinib (JAN/USAN)', 'Brigatinib [USAN:INN]', 'Brigatinib; AP26113', 'Brigatinib (AP26113)', 'BRIGATINIB [WHO-DD]', 'GTPL7741', 'BRIGATINIB [ORANGE BOOK]', 'CHEMBL3545311', 'SCHEMBL11916361', 'EX-A775', 'L01XE43', 'DTXSID501027929', 'AMY10294', 'BCP17214', 'BDBM50185140', 'MFCD29472221', 'NSC784728', 'NSC787457', 'AKOS030257612', 'CS-4278', 'DB12267', 'NSC-784728', 'NSC-787457', 'SB40412', 'NCGC00483924-01', 'AC-29958', 'AS-75176', 'HY-12857', 'NS00073439', 'S8229', 'D10866', 'EN300-6477855', 'Q27456393', 'Z2512157852', '(2-((5-CHLORO-2-((2-METHOXY-4-(4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL)PHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)PHENYL)DIMETHYL-,.DELTA.5-PHOSPHANONE', '(2-((5-Chloro-2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)anilino)pyrimidin-4-yl)amino)phenyl)dimethyl-lambda5-phosphanone', '5-Chloro-N4-(2-(dimethylphosphoryl)phenyl)-N2-(2-methoxy-4(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine', 'Brigatinib', 'Brigatinib', '1197953-54-0']	583.259138	2.72454	both	mcedrug	pluskal_fda_drugs_5005_K4_id
NKANXQFJJICGDU-QPLCGJKRSA-N	NKANXQFJJICGDU	CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	tamoxifen	['tamoxifen', '10540-29-1', 'trans-Tamoxifen', 'Crisafeno', 'Diemon', 'Tamoxifene', 'Citofen', 'Istubol', 'Oncomox', 'Retaxim', 'Tamoxen', 'Valodex', 'Tamoxifeno', 'Tamoxifenum', 'Novaldex', 'Tamoxifen (Z)', 'Mammaton', 'Tamoxifene [INN-French]', 'Tamoxifenum [INN-Latin]', 'Tamoxifeno [INN-Spanish]', 'Tamoplex', 'CCRIS 3275', '(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine', 'HSDB 6782', '1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene', '1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene', 'EINECS 234-118-0', 'Tamoxifen (INN)', 'NSC-727681', 'Tamoxifen (Standard)', 'DTXSID1034187', 'UNII-094ZI81Y45', 'CHEBI:41774', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine', 'CHEMBL83', 'ICI-47699', 'Tamizam', '094ZI81Y45', '(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine', 'trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', '(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine (IUPAC)', '2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine', 'C26H29NO', 'DTXCID9014187', 'EC 234-118-0', 'Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-', 'Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-', '(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE', '(Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene', 'TAMOXIFEN [INN]', 'TAMOXIFEN (IARC)', 'TAMOXIFEN [IARC]', '(Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine', '(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine', '(z)-2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-n,n-dimethylethanamine', 'Tamoxifene (INN-French)', 'Tamoxifenum (INN-Latin)', 'Tamoxifen [INN:BAN]', 'Tamoxifeno (INN-Spanish)', 'Ethylamine, N,N-dimethyl-2-(p-(1,2-diphenyl-1-butenyl)phenoxy)-, (Z)-', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine', 'Ethanamine, 2-(4-((1Z)-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-', '[3H]tamoxifen', 'ETHANAMINE, 2-(4-((1Z)-1,2-DIPHENYL-1-BUTEN-1-YL)PHENOXY)-N,N-DIMETHYL-', 'Tamoxifen (TN)', '[3H]-tamoxifen', 'Tamoplex (TN)', 'SMR000059172', 'CAS-10540-29-1', 'TRANS FORM OF TAMOXIFEN', 'ICI 47699', ',citrate', 'Z-Tamoxifen', '2-(4-((1Z)-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', 'Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-', 'Tamoxifen, 7', 'Tocris-0999', '1ya4', 'Tamoxifen, >=99%', 'TAMOXIFEN [MI]', 'TAMOXIFEN [HSDB]', 'Prestwick2_000146', 'Prestwick3_000146', 'Spectrum5_001417', 'Spectrum5_002043', 'TAMOXIFEN [VANDF]', 'UPCMLD-DP027', 'SCHEMBL4084', 'TAMOXIFEN [WHO-DD]', 'BIDD:PXR0003', 'Lopac0_001203', 'BSPBio_000252', 'BSPBio_001150', 'BSPBio_001982', 'MLS001332535', 'MLS001332536', 'BIDD:ER0008', 'BIDD:GT0009', 'Tamoxifen, analytical standard', 'BPBio1_000278', 'GTPL1016', 'GTPL5384', 'BDBM20607', 'cid_2733526', 'L02BA01', 'cMAP_000044', 'HMS1362J11', 'HMS1792J11', 'HMS1990J11', 'HMS2090N08', 'HMS2232C12', 'HMS3261D09', 'HMS3403J11', 'HMS3411P04', 'HY-13757AR', '7728-73-6', 'ICI47699', 'Tox21_201243', 'Tox21_300539', 'Tox21_500494', '(Z)-2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', '1-p-.beta.-Dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene', 'HB0601', 'HY-13757A', 'MFCD00010454', 'NSC727681', 'Tamoxifen (1.0 mg/mL in Methanol)', 'AKOS022143035', 'AM84324', 'CCG-205277', 'DB00675', 'FD12063', 'KS-1472', 'LP00494', 'SDCCGSBI-0051170.P007', 'ICI47699;Z-Tamoxifen;trans-Tamoxifen', 'IDI1_000258', 'IDI1_002170', 'QTL1_000079', 'NCGC00024928-01', 'NCGC00024928-03', 'NCGC00024928-04', 'NCGC00024928-05', 'NCGC00024928-07', 'NCGC00024928-08', 'NCGC00024928-09', 'NCGC00024928-10', 'NCGC00024928-11', 'NCGC00024928-12', 'NCGC00024928-13', 'NCGC00024928-14', 'NCGC00024928-15', 'NCGC00024928-16', 'NCGC00024928-17', 'NCGC00024928-18', 'NCGC00024928-19', 'NCGC00024928-39', 'NCGC00024928-40', 'NCGC00254455-01', 'NCGC00258795-01', 'NCGC00261179-01', 'AC-35768', 'BT164438', 'SBI-0051170.P004', 'CS-0694848', 'NS00010353', 'C07108', 'D08559', 'AB00053547-16', 'AB00053547-17', 'AB00053547-18', 'AB00053547_19', 'AB00053547_20', 'EN300-1273241', 'A801229', 'L024126', 'Q412178', 'W-108788', 'BRD-K93754473-001-02-9', 'BRD-K93754473-048-04-6', 'BRD-K93754473-048-05-3', 'BRD-K93754473-048-10-3', 'ETHYL3-(4-HYDROXY-3-METHOXYPHENYL)PROPIONATE', 'Tamoxifen, certified reference material, TraceCERT(R)', 'Z2527624834', '1-p-beta-dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene', '(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)phenoxy)-N,N-dimethylethanamine', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethan-1-amine', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', '2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine', '2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine', 'Tamoxifen (Citrate)', '54965-24-1', 'tamoxifen', 'Tamoxifen (Citrate)', '54965-24-1']	371.224915	5.369560000000005	positive	mcedrug	pluskal_fda_drugs_5005_K4_id
WDZVGELJXXEGPV-YIXHJXPBSA-N	WDZVGELJXXEGPV	NC(N)=NN=Cc1c(Cl)cccc1Cl	NC(N)=N/N=C/c1c(Cl)cccc1Cl	guanabenz	"['guanabenz', 'Wy 8678 base', 'Guanabenzum', 'Guanabenzo', 'Wy 8678', '5051-62-7', 'Guanabenzum [INN-Latin]', 'Guanabenzo [INN-Spanish]', 'NSC-68982', ""N-(2,6-Dichlorobenzylidene)-N'-amidinohydrazine"", 'Wy-8678', '((2,6-Dichlorobenzylidene)amino)guanidine', 'Hydrazinecarboximidamide, 2-((2,6-dichlorophenyl)methylene)-', 'GBZ', 'EINECS 225-750-8', 'N-((2,6-Dichlorobenzylidene)amino)guanidine', 'UNII-GGD30112WC', 'CHEBI:5553', 'GGD30112WC', 'MLS000736759', '[(2,6-Dichlorobenzylidene)amino]guanidine', '2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine', '2-((2,6-Dichlorophenyl)methylene)-hydrazinecarboximidamide', 'Guanidine, ((2,6-dichlorobenzylidene)amino)-', 'NSC 68982', '2-(2,6-Dichlorobenzylidene)hydrazine-1-carboximidamide', 'DTXCID4025666', 'DTXSID6045666', 'NSC68982', 'Guanabenz [USAN:INN]', '60329-03-5', 'NCGC00024846-03', 'SMR000528313', 'Guanabenzum (INN-Latin)', 'Guanabenzo (INN-Spanish)', 'Hydrazinecarboximidamide, 2-[(2,6-dichlorophenyl)methylene]-', '2-((2,6-DICHLOROPHENYL)METHYLENE)HYDRAZINECARBOXIMIDAMIDE', '2,6-Dichlorobenzylideneaminoguanidine', 'CAS-5051-62-7', 'Guanabenz (USAN/INN)', '2,6 Dichlorobenzylideneaminoguanidine', 'GUANABENZ [INN]', 'GUANABENZ [MI]', 'GUANABENZ [USAN]', 'Prestwick2_000096', 'Prestwick3_000096', 'GUANABENZ [VANDF]', 'CHEMBL420', 'GUANABENZ [WHO-DD]', 'Lopac0_000601', 'SCHEMBL15389', 'BSPBio_000052', 'BPBio1_000058', 'GTPL5443', 'BDBM81979', 'BDBM96725', 'CHEBI:92998', 'cid_5702063', 'HMS2089G13', 'NSC_3517', 'Tox21_110932', 'BDBM50225293', 'CAS_65636', 'NSC_65636', 's4481', 'AKOS040758759', 'Tox21_110932_1', 'CCG-204690', 'SDCCGSBI-0050583.P002', 'Guanidine,6-dichlorobenzylidene)amino]-', 'NCGC00024846-02', 'NCGC00024846-04', 'NCGC00024846-05', 'NCGC00024846-06', 'NCGC00024846-08', 'NCGC00024846-09', 'NCGC00024846-16', 'HY-12724', 'LS-13410', 'CAS_5051-62-7', 'CS-0012300', '1-(2,6-dichlorobenzyl-ideneamino)-*guanidine', 'C07034', 'D04375', 'EN300-304870', '2-[(E)-(2,6-dichlorobenzylidene)amino]guanidine', 'L000834', '2-(2,6-Dichlorobenzylidene)hydrazinecarboximidamide', 'Hydrazinecarboximidamide,6-dichlorophenyl)methylene]-', '2-[(E)-(2,6-dichlorophenyl)methyleneamino]guanidine', '2-{[(2,6-dichlorophenyl)methylidene]amino}guanidine', 'BRD-K62736196-015-13-6', 'BRD-K67847053-015-08-8', '(2E)-2-(2,6-Dichlorobenzylidene)hydrazinecarboximidamide', '(E)-2-(2,6-Dichlorobenzylidene)hydrazine-1-carboximidamide', 'N-{[(2,6-DICHLOROPHENYL)METHYLIDENE]AMINO}GUANIDINE', '2-[(E)-[2,6-bis(chloranyl)phenyl]methylideneamino]guanidine', 'Guanabenz (Acetate)', '23256-50-0', 'guanabenz', 'Guanabenz (Acetate)', '23256-50-0']"	230.012602	1.5459900000000002	positive	mcedrug	pluskal_fda_drugs_5005_K4_id
CBEQULMOCCWAQT-WOJGMQOQSA-N	CBEQULMOCCWAQT	Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1	Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1	triprolidine	['triprolidine', '486-12-4', 'Triprolidin', 'Actidil', 'Tripolidina', 'Triprolidinum', 'Myidyl', 'Histafed', 'HSDB 6316', 'Tripolidina [INN-Spanish]', 'Triprolidinum [INN-Latin]', 'Actifed', 'CCRIS 7212', 'trans-1-(2-Pyridyl)-3-pyrrolidino-1-p-tolylprop-1-ene', 'NCI-C61450', 'trans-1-(4-Methylphenyl)-1-(2-pyridyl)-3-pyrrolidinoprop-1-ene', 'EINECS 207-627-0', 'UNII-2L8T9S52QM', 'trans-2-(3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)pyridine', 'ACTAHIST', 'ALLERFED', 'CORPHED', 'MYFED', 'TRILITRON', 'TRIPHED', 'Triprolidine (INN)', '2L8T9S52QM', 'DTXSID3023718', 'CHEBI:84116', '2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine', 'CHEMBL855', '(E)-2-(3-(Pyrrolidin-1-yl)-1-(p-tolyl)prop-1-en-1-yl)pyridine', '(E)-2-(1-(4-Methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl)pyridine', 'Tripyrolidine', 'DTXCID203718', 'Pyridine, 2-(3-(1-pyrrolidinyl)-1-p-tolylpropenyl)-, (E)-', 'NCGC00024714-03', 'TRIPROLIDINE [INN]', '2-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridine', 'Tripolidina (INN-Spanish)', 'Triprolidinum (INN-Latin)', 'Triprolidine [INN:BAN]', '(E)-2-[3-(1-Pyrrolidinyl)-1-p-toluenepropenyl]pyridine', 'CAS-486-12-4', '(E)-2-(3-(1-pyrrolidinyl)-1-p-toluenepropenyl)pyridine', 'Triprolidina', '2-((1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl)pyridine', 'Trans-2-', 'Prestwick2_000262', 'Prestwick3_000262', 'Spectrum5_001467', 'TRIPROLIDINE [MI]', 'TRIPROLIDINE [HSDB]', 'SCHEMBL4905', 'TRIPROLIDINE [VANDF]', 'Lopac0_001130', 'BSPBio_000104', 'BSPBio_002255', '(E)-2-(3-(pyrrolidin-1-yl)-1-p-tolylprop-1-enyl)pyridine', 'BIDD:GT0569', 'TRIPROLIDINE [WHO-DD]', 'BPBio1_000116', 'GTPL1228', 'R06AX07', 'CBEQULMOCCWAQT-WOJGMQOQSA-N', 'HMS2089M21', '10191-42-1', 'HY-B1808', 'Tox21_110919', 'BDBM50292411', 'CCG-12422', 'AKOS027460758', 'Tox21_110919_1', 'DB00427', 'SDCCGSBI-0025383.P005', 'IDI1_000297', 'NCGC00024714-02', 'NCGC00024714-04', 'NCGC00024714-05', 'NCGC00024714-06', 'NCGC00024714-07', 'NCGC00024714-08', 'NCGC00024714-11', 'NCGC00024714-15', '98%, a mixture of cis and trans isomers', 'BIM-0025383.P001', 'SBI-0025383.P004', 'CS-0013854', 'NS00008343', 'D08648', 'EN300-755286', 'AB00053563-02', 'AB00053563-13', 'AB00053563_14', 'L000901', 'Q417654', '2-(3-Pyrrolidin-1-yl-1-p-tolyl-propenyl)-pyridine', 'BRD-K11742128-003-05-1', 'BRD-K11742128-003-15-0', '1-((E)-3-Pyridin-2-yl-3-p-tolyl-allyl)-pyrrolidinium', '2-((E)-3-Pyrrolidin-1-yl-1-p-tolyl-propenyl)-pyridine', '2-(3-(pyrrolidin-1-yl)-1-p-tolylprop-1-enyl)pyridine', '2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-yl-prop-1-enyl]pyridine', 'Pyridine, 2-3-(3-(1-pyrrolidinyl)-1-p-tolylpropenyl)-, (E)-', 'Triprolidine (hydrochloride monohydrate)', '6138-79-0', 'triprolidine', 'Triprolidine (hydrochloride monohydrate)', '6138-79-0']	278.178299	3.753390000000003	positive	mcedrug	pluskal_fda_drugs_5005_K4_id
ZBBHBTPTTSWHBA-UHFFFAOYSA-N	ZBBHBTPTTSWHBA	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1	nicardipine	['nicardipine', '55985-32-5', 'Nicardipinum', 'Nicardipino', 'Perpidine', 'Nicardipinum [INN-Latin]', 'Nicardipino [INN-Spanish]', 'Nicardipine (stn)', 'Cardene', '(+/-)-Nicardipine', 'CHEBI:7550', 'EINECS 259-932-3', 'Nicardipine (INN)', 'BRN 0504321', 'DTXSID6023363', 'UNII-CZ5312222S', 'YC-93 (free base)', 'Cardene (TN)', 'CZ5312222S', 'DTXCID903363', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(benzylmethylamino)ethyl methyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 2-(methyl(phenylmethyl)amino)ethyl ester', '3-(2-(benzyl(methyl)amino)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Dagan', '2-(Benzylmethylamino)ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)pyridine-3,5-dicarboxylate', 'NCGC00015747-03', 'NICARDIPINE [INN]', 'Nicardipinum (INN-Latin)', 'Nicardipino (INN-Spanish)', 'Nicardipine [INN:BAN]', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 2-[methyl(phenylmethyl)amino]ethyl ester', 'Methyl 2-(benzyl-methyl-amino)ethyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '2-(BENZYLMETHYLAMINO)ETHYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-METHYL 5-(2-(METHYL(PHENYLMETHYL)AMINO)ETHYL) ESTER', '3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'CAS-55985-32-5', 'nicardipina', 'nicardipineum', 'Flusemide', 'rac-nicardipine', '5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'racemic nicardipine', '(RS)-nicardipine', 'FlusemideNicardipine', '(+-)-nicardipine', '(R,S)-nicardipine', 'YC-93 free base', 'Spectrum_001372', 'NICARDIPINE [MI]', 'Prestwick0_000383', 'Prestwick1_000383', 'Prestwick2_000383', 'Prestwick3_000383', 'Spectrum2_001415', 'Spectrum3_001452', 'Spectrum4_000422', 'Spectrum5_001320', 'NICARDIPINE [VANDF]', 'CHEMBL1484', 'CBiol_001802', 'Lopac0_000809', 'Oprea1_436998', 'SCHEMBL34277', 'BSPBio_000565', 'BSPBio_001389', 'BSPBio_002943', 'KBioGR_000109', 'KBioGR_000744', 'KBioSS_000109', 'KBioSS_001852', 'NICARDIPINE [WHO-DD]', 'BIDD:GT0621', 'DivK1c_000540', 'SPBio_001490', 'SPBio_002486', 'BPBio1_000623', 'GTPL2559', 'CHEMBL3302409', 'KBio1_000540', 'KBio2_000109', 'KBio2_001852', 'KBio2_002677', 'KBio2_004420', 'KBio2_005245', 'KBio2_006988', 'KBio3_000217', 'KBio3_000218', 'KBio3_002443', 'C08CA04', 'CHEBI:180905', 'NINDS_000540', 'Bio1_000088', 'Bio1_000577', 'Bio1_001066', 'Bio2_000109', 'Bio2_000589', 'HMS1791F11', 'HMS1989F11', 'HMS2089C09', 'HMS3886G17', 'BCP21397', 'EX-A4680', 'Tox21_110211', 'BDBM50101815', 's5255', 'AKOS001637090', 'AKOS040744847', 'Tox21_110211_1', 'CCG-204893', 'CS-3685', 'DB00622', 'SDCCGSBI-0050786.P004', 'IDI1_000540', 'IDI1_033859', 'NCGC00015747-02', 'NCGC00015747-04', 'NCGC00015747-05', 'NCGC00015747-06', 'NCGC00015747-07', 'NCGC00015747-09', 'NCGC00015747-11', 'NCGC00015747-18', 'NCGC00162262-01', 'NCGC00162262-02', 'NCGC00162262-03', 'NCGC00162262-04', '1ST10213', 'AC-19947', 'AC-36578', 'AS-56335', 'BN166182', 'HY-12515', 'methyl 2-[methyl(phenylmethyl)amino]ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'PD033077', 'PD156023', 'SBI-0050786.P003', 'AB00514658', 'FT-0630688', 'NS00002168', 'C07264', 'D08270', 'EN300-708781', 'AB00053604-03', 'AB00053604_04', 'AB00053604_05', 'A924111', 'L000715', 'Q729213', 'BRD-A26711594-001-02-7', 'BRD-A26711594-003-05-6', 'BRD-A26711594-003-06-4', 'L-GLUTAMICACID,N-(1-DEOXY-D-FRUCTOS-1-YL)-', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid methyl 2-[methy(phenyl-methyl)amino]ethyl ester', '106664-28-2', '2,6-dimethyl-3-methoxycarbonyl-4-(3-nitrophenyl)-5-[ 2-(N-benzyl-N-methylamino)ethoxycarbonyl]-1,4-dihydropyridine', '2-(benzyl(methyl)amino)ethyl methyl (4RS)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '2-(Benzylmethylamino) ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '2-(N-benzyl-N-methylamino)ethyl methyl 2,6-dimethyl-4(m-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3-(2-[Benzyl(methyl)amino]ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate #', '5-O-[2-[Benzyl(methyl)amino]ethyl] 3-O-methyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'O5-methyl O3-[2-(methyl-(phenylmethyl)amino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Nicardipine (hydrochloride)', '54527-84-3', 'nicardipine', 'Nicardipine (hydrochloride)', '54527-84-3']	479.205636	3.1877700000000013	both	mcedrug	pluskal_fda_drugs_5005_K4_id
ZVXBAHLOGZCFTP-UHFFFAOYSA-N	ZVXBAHLOGZCFTP	CCOC(=O)COc1cc2c(cc1)c(=O)cc(-c1ccccc1)o2	CCOC(=O)COc1cc2c(cc1)c(=O)cc(-c1ccccc1)o2	Efloxate	['Efloxate', '119-41-5', 'Angorlisin', 'NSC-758891', 'CZU6V3902K', 'Flacethyle', 'Corosanin', 'DTXSID3048736', 'Oxiflavil', 'Oxyflavil', 'Recordil', 'Coril', 'ethyl 2-((4-oxo-2-phenyl-4H-chromen-7-yl)oxy)acetate', 'NCGC00182622-01', 'NCGC00182622-02', 'Domucor', 'Efloxatum', 'Ethyl-((4-oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy) acetate', 'Dilatan kore', 'Eflossato [DCIT]', 'DTXCID0028662', 'Ethyl 7-hydroxyflavone', 'Eflossato', 'Efloxate [INN:JAN]', 'Efloxato', 'Ethyl 7-flavonoxyacetate', 'Efloxato [INN-Spanish]', 'Ethyl flavone-7-oxyacetate', 'Flavone-7-ethyl-oxyacetate', 'Ethyl flavon-7-yloxyacetate', 'CAS-119-41-5', '7-Flavone ethyl hydroxyacetate', 'CCRIS 5253', 'RE 1-0185', '7-Flavonoxyacetic acid ethyl ester', '7-alpha-(Acetoxyethane)-oxyflavone', 'EINECS 204-321-9', 'ethyl 2-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate', 'REC 1-0185', 'BRN 0313027', 'UNII-CZU6V3902K', 'Efloxate (JAN/INN)', 'EFLOXATE [INN]', 'EFLOXATE [JAN]', 'EFLOXATE [MI]', 'Maybridge3_003026', '((4-Oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy)acetic acid ethyl ester', 'EFLOXATE [MART.]', 'EFLOXATE [WHO-DD]', 'ethyl 2-(4-oxo-2-phenylchromen-7-yl)oxyacetate', 'Oprea1_663744', '4-18-00-00695 (Beilstein Handbook Reference)', 'MLS000859001', 'SCHEMBL309159', 'CHEMBL1349073', 'CHEBI:31531', 'ZVXBAHLOGZCFTP-UHFFFAOYSA-N', 'HMS1439J12', 'HMS2787P19', 'HMS3264O09', 'Pharmakon1600-01504518', 'HY-B0930', 'Tox21_113177', 'Tox21_113178', 'NSC758891', 'AKOS030526077', 'CCG-213948', 'CS-4399', 'DB13333', 'NSC 758891', 'ACETIC ACID, ((4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL)OXY)-, ETHYL ESTER', 'IDI1_014413', 'NCGC00182622-03', 'MS-24824', 'SMR000459180', 'SBI-0207066.P001', 'NS00001790', 'D01135', 'F85196', 'AB00643675_07', 'Q962269', 'SR-01000760674', 'SR-01000760674-2', 'BRD-K55166090-001-03-3', 'BRD-K55166090-001-07-4', 'Efloxate', 'Efloxate', '119-41-5']	324.099774	3.030940000000002	positive	mcedrug	pluskal_fda_drugs_5005_K4_id
LDXDSHIEDAPSSA-OAHLLOKOSA-N	LDXDSHIEDAPSSA	O=C(O)CCn1c2c(CC(NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21	O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21	Ramatroban	['Ramatroban', '116649-85-5', 'Baynas', 'BAY u3405', 'Bay u 3405', 'Bay-u-3405', 'BAY-u 3405', '3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid', '(+)-(3R)-3-(p-Fluorobenzenesulfonamido)-1,2,3,4-tetrahydrocarbazole-9-propionic acid', '9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (3R)-', 'P1ALI72U6C', '(R)-3-(3-(4-fluorophenylsulfonamido)-3,4-dihydro-1H-carbazol-9(2H)-yl)propanoic acid', 'EN-137774', 'CHEMBL361812', 'DTXSID1046685', 'MFCD00887606', 'NCGC00167519-01', 'EN 137774', 'Bay u 3406', 'Bay u-3405', '(3R)-3-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic Acid', 'DTXCID9026685', '[3H]ramatroban', '[3H]baynas', 'Baynas (TN)', 'CAS-116649-85-5', 'Ramatroban (JAN/INN)', 'Ramatroban [INN:BAN]', 'UNII-P1ALI72U6C', '3-(4-Fluorophenylsulfonamido)-1,2,3,4-tetrahydro-9-carbazole propanoic acid', '[3H]Bay u 3405', '[3H]BAY u3405', '3R-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic acid', '(3R)-3-(((4-FLUOROPHENYL)SULFONYL)AMINO)-1,2,3,4-TETRAHYDRO-9H-CARBAZOLE-9-PROPANOIC ACID', '9H-CARBAZOLE-9-PROPANOIC ACID, 3-(((4-FLUOROPHENYL)SULFONYL)AMINO)-1,2,3,4-TETRAHYDRO-, (3R)-', 'RAMATROBAN [MI]', 'RAMATROBAN [INN]', 'RAMATROBAN [JAN]', 'RAMATROBAN [MART.]', '9H-Carbazole-9-propanoic acid, 3-(((4-fluorophenyl)sulfonyl)amino)-1,2,3,4-tetrahydro-, (R)-', 'RAMATROBAN [WHO-DD]', 'Ramatroban (BAY u3405)', 'SCHEMBL29030', '(+)-(3R)-3-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic acid', 'MLS006010637', 'GTPL1910', 'GTPL1911', 'CHEBI:32087', '(R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol- 9-yl]propionic acid', 'LDXDSHIEDAPSSA-OAHLLOKOSA-N', 'HMS3648E21', 'EX-A4208', 'HY-B0745', 'Tox21_112516', 'AC-719', 'BDBM50161746', 's5286', 'AKOS015966619', 'Ramatroban, >=98% (HPLC), solid', 'Tox21_112516_1', 'CCG-268842', 'DB13036', 'KS-1310', 'NCGC00167519-02', 'NCGC00167519-04', 'NCGC00167519-07', 'SMR002530322', 'NS00069216', 'R0144', 'D01128', 'A803658', 'SR-01000883932', 'SR-01000946208', 'J-003466', 'SR-01000883932-1', 'SR-01000946208-1', 'Q10357327', '(R)-3-(3-(4-fluorophenylsulfonamido)-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid', '(R)-3-(3-(4-fluorophenylsulfonamido)-3,4-dihydro-1H-carbazol-9(2H)-yl)propanoicacid', '[(4-fluorophenyl)sulfonylamino] 3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanoate', '3(r)-[[(4-fluoro-phenyl) sulfonyl]amino]-1,2,3,4-tetrahydro-9h-carbazole-9-propanoic acid', '3-[(R)-3-(4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-propionic acid', 'A8X', 'Ramatroban', 'Ramatroban', '116649-85-5']	416.120606	2.445050000000001	both	mcedrug	pluskal_fda_drugs_5005_K4_id
OIPILFWXSMYKGL-UHFFFAOYSA-N	OIPILFWXSMYKGL	CC(=O)OCC[N+](C)(C)C	CC(=O)OCC[N+](C)(C)C	acetylcholine	['acetylcholine', 'Choline acetate', 'O-Acetylcholine', '51-84-3', '(2-Acetoxyethyl)trimethylammonium', 'Acetyl choline ion', 'Acetylcholinum', 'Choline acetate (ester)', 'Acetyl choline cation', '2-(Acetyloxy)-N,N,N-trimethylethanaminium', 'Ach', 'Azetylcholin', '2-acetyloxyethyl(trimethyl)azanium', 'ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-', 'Acetylcholine cation', 'CHEBI:15355', 'BRN 1764436', 'COL Acetate', 'UNII-N9YNS0M02X', 'EINECS 200-128-9', 'N9YNS0M02X', '[2-(acetyloxy)ethyl]trimethylazanium', 'CHEMBL667', '(2-Acetoxyethyl)trimetilammonium', 'DTXSID8075334', '4-04-00-01446 (Beilstein Handbook Reference)', '2-acetyloxy-N,N,N-trimethylethanaminium', '2-acetyloxyethyl-trimethylazanium', 'ACETYLCHOLINE (USP IMPURITY)', 'ACETYLCHOLINE [USP IMPURITY]', '[3H]acetylcholine', '14047-05-3', 'NCGC00018123-05', '2rin', '3rqw', '(14C)Acetylcholine', '(14C)-Acetylcholine', 'Spectrum_000022', '2ha4', '2xz5', 'starbld0009701', 'Spectrum2_001258', 'Spectrum3_000286', 'Spectrum4_000136', 'Spectrum5_000762', 'Epitope ID:176773', 'cid_6060', 'SCHEMBL3216', 'ACETYLCHOLINE [VANDF]', 'BSPBio_001792', 'GTPL294', 'KBioGR_000552', 'KBioSS_000382', 'DivK1c_000686', 'SPBio_001196', 'ACETYLCHOLINE [WHO-DD]', 'Acetylcholinium: acetyl-Choline', 'GTPL8593', 'DTXCID6040951', 'BDBM10759', 'KBio1_000686', 'KBio2_000382', 'KBio2_002950', 'KBio2_005518', 'KBio3_001292', 'NINDS_000686', 'OIPILFWXSMYKGL-UHFFFAOYSA-N', 'HMS2089A14', 'NSC800293', 'AKOS040734806', 'DB03128', 'NSC-800293', 'IDI1_000686', '2-acetoxyethyl(trimethyl)ammonium;bromide', 'NCGC00018123-01', 'NCGC00018123-02', 'NCGC00018123-03', 'NCGC00018123-04', 'NCGC00021161-03', 'NCGC00021161-04', 'NCGC00163215-01', '2-Acetoxy-N,N,N-trimethylethan-1-aminium', 'SBI-0051271.P003', '2-acetoxyethyl(trimethyl)ammonium;perchlorate', 'CS-0453239', 'FT-0689161', 'NS00002053', 'ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl', 'C01996', 'AB00053790-25', 'AB00053790_26', 'AB00053790_27', 'L000783', 'Q180623', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl- (9CI)', '2-(Acetyloxy)-N,N,N-trimethylethanaminium labeled with carbon-14', 'Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, labeled with carbon-14', 'InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+', 'Acetylcholine (chloride)', '60-31-1', 'acetylcholine', 'Acetylcholine (chloride)', '60-31-1']	146.117555	0.2557	positive	mcedrug	pluskal_fda_drugs_5005_K4_id
FEWJPZIEWOKRBE-UHFFFAOYSA-N	FEWJPZIEWOKRBE	O=C(O)C(O)C(O)C(=O)O	O=C(O)C(O)C(O)C(=O)O	DL-Tartaric acid	['DL-Tartaric acid', '2,3-Dihydroxysuccinic acid', 'tartaric acid', '2,3-Dihydroxybutanedioic acid', '526-83-0', '133-37-9', 'Racemic acid', 'Uvic acid', 'Traubensaure', 'Racemic tartaric acid', 'DL-Tartrate', 'Paratartaric acid', 'Paratartaric aicd', 'BUTANEDIOIC ACID, 2,3-DIHYDROXY-', 'Resolvable tartaric acid', 'NSC62778', 'Tartaric acid D,L', 'Baros', 'CHEBI:15674', 'dl-2,3-dihydroxybutanedioic acid', '(2RS,3RS)-Tartaric acid', 'tartrate', 'E-7050 (2S,3S)-2,3-dihydroxysuccinic acid', 'NSC 148314', 'Tartaric acid, L-(+)-', '2,3-dihydroxy-succinic acid', 'C4H6O6', '1007601-97-9', 'Butanedioic acid, 2,3-dihydroxy-(R*,R*)-(.+/-.)-', 'Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-', 'Tartaric acid (VAN)', 'Kyselina vinna [Czech]', 'NSC155080', 'Tartaric acid [USAN:JAN]', '2,3-Dihydrosuccinic acid', '(.+-.)-Tartaric acid', 'DTXSID5046986', 'd-alpha,beta-Dihydroxysuccinic acid', 'MFCD00071626', 'NSC-148314', 'Kyselina 2,3-dihydroxybutandiova [Czech]', '(+) tartaric acid', '(-) tartaric acid', '1,2-dicarboxylic acid', 'WLN: QVYQYQVQ', '(-) D-Tartaric acid', 'Sal tartar (Salt/Mix)', 'Tartaric acid, (DL)-', 'Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-', 'Butanedioic acid, 2,3-dihydroxy-, [S-(R*,R*)]-', 'Malic acid, 3-hydroxy-', '2,3-Dihydroxysuccinicacid', 'Succinic acid,3-dihydroxy', 'SCHEMBL848', 'bmse000167', 'Succinic acid,3-dihydroxy-', '(.+/-.)-Tartaric acid', 'Oprea1_827092', 'TARTARIC ACID, (L)', 'Tartaric acid, (.+-.)-', 'Butanedioic acid,3-dihydroxy-', 'CHEMBL333714', 'Dihydroxysuccinic acid, (DL)-', 'Tartaric acid, (.+/-.)-', 'DTXCID3026986', 'DTXSID501031477', 'HMS3370M15', '(+)-2,3-dihydroxybutanedioic acid', 'BCP14303', 'Tox21_302052', 'MFCD00064206', 'NSC133735', 'NSC148314', 'NSC608773', 's2997', '2,3-Dihydroxysuccinic acid, (DL)-', '3-carboxy-2,3-dihydroxypropanoic acid', 'AKOS000120086', 'AKOS016844048', 'NSC-133735', 'NSC-608773', 'SB44180', 'SB44181', 'SMP2_000051', 'd-.alpha.,.beta.-Dihydroxysuccinic acid', 'NCGC00256063-01', 'NCGC00347131-03', 'AS-10983', 'CAS-133-37-9', 'NCI60_001102', '(+)-2,3-dihydroxy-1,4-butanedioic acid', 'AM20110247', 'CS-0022654', 'FT-0624346', 'FT-0625514', 'FT-0628018', 'FT-0628243', 'FT-0656080', 'FT-0772946', 'FT-0773804', 'NS00078822', 'NS00079339', 'NS00079739', 'T0001', '(+/-)-2,3-dihydroxy-1,4-butanedioic acid', 'EN300-19175', 'A22866', 'Butanedioic acid,3-dihydroxy- [R-(R*,R*)]-', 'A829202', 'Q194322', 'Butanedioic acid,3-dihydroxy-, (R*,R*)-(.+-.)-', 'F2191-0230', 'Z104473036', '1,2-Dihydroxyethane-1,2-dicarboxylic acid;2,3-Dihydrosuccinic acid', '(2S,3S)-(-)-Tartaric acid; D(-)-Threaric acid;D(-)-Dihydroxysuccinic acid', 'Copper, mixt. with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid monopotassium salt', 'Varenicline tartrate', '375815-87-5', 'Champix', 'Chantix', 'Varenicline (Tartrate)', 'varenicline monotartrate', 'Champix tartrate', 'CHEBI:84507', '7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinate', 'CP 526555-18', 'UNII-82269ASB48', 'TYRVAYA', 'CP-526,555-18', 'DTXCID101476013', 'Chantix tartrate', 'VARENICLINE TARTRATE (MART.)', 'C13H13N3.C4H6O6', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine (2R,3R)-2,3-dihydroxybutanedioate', '7,8,9,10-tetrahydro-6H-6,10-methanoazepino(4,5-g)quinoxalin-8-ium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate', '7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxalin-8-ium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate', 'Champix (TN)', 'Chantix (TN)', 'APO-VARENICLINE', 'CP-526555-18', 'SCHEMBL224852', 'CHEMBL1201135', 'TWYFGYXQSYOKLK-LREBCSMRSA-N', 'Varenicline tartrate (JAN/USAN)', 'HMS3260I15', 'HMS3887M11', '6,10-METHANO-6H-PYRAZINO(2,3-H)(3)BENZAZEPINE, 7,8,9,10-TETRAHYDRO-,(2R,3R)-2,3-DIHYDROXYBUTANEDIOATE (1:1)', '7,8,9,10-TETRAHYDRO-6, 10-METHANO-6H-PYRAZINA(2,3-H)(3)BENZAZEPINE, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE (1:1)', 'Tox21_500047', 'HB2070', 's1440', 'AKOS005146509', 'CCG-221351', 'CS-0830', 'NCGC00260732-01', 'HY-10021', 'D06282', 'A929315', 'Q-101415', 'Q27157813', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino [2,3-h][3] benzazepine tartrate', '7,8,9,10-Tetrahydro-6H-6,10-methanoazepino(4,5-g)quinoxalinemono((2R,3R)-tartrate)', '(2R,3R)-2,3-dihydroxybutanedioic acid;5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9-pentaene L-tartrate', '7,8,9,10-Tetrahydro-6H-6,10-methanoazepino-[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinate', '7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinic acid', 'DL-Tartaric acid', 'Varenicline (Tartrate)', '375815-87-5']	150.016438	-2.1226	negative	mcedrug	pluskal_fda_drugs_5005_K5_id
LUZRJRNZXALNLM-XKNNNLKHSA-N	LUZRJRNZXALNLM	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)C[C@H]21	(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide	['(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', 'SCHEMBL44932', 'CHEMBL1619386', 'LUZRJRNZXALNLM-XKNNNLKHSA-N', 'HMS2089G21', 'NS00006826', 'EN300-124327', 'SR-05000001433', 'SR-05000001433-1', '(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide', '910882-41-6', 'Dihydroergotoxine (mesylate)', 'HY-B0799', 'CS-3930', '8067-24-1', '(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', 'Dihydroergotoxine (mesylate)', '8067-24-1']	583.279469	1.4885500000000031	missing	mcedrug	pluskal_fda_drugs_5005_K5_id
NKANXQFJJICGDU-QPLCGJKRSA-N	NKANXQFJJICGDU	CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	tamoxifen	['tamoxifen', '10540-29-1', 'trans-Tamoxifen', 'Crisafeno', 'Diemon', 'Tamoxifene', 'Citofen', 'Istubol', 'Oncomox', 'Retaxim', 'Tamoxen', 'Valodex', 'Tamoxifeno', 'Tamoxifenum', 'Novaldex', 'Tamoxifen (Z)', 'Mammaton', 'Tamoxifene [INN-French]', 'Tamoxifenum [INN-Latin]', 'Tamoxifeno [INN-Spanish]', 'Tamoplex', 'CCRIS 3275', '(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine', 'HSDB 6782', '1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene', '1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene', 'EINECS 234-118-0', 'Tamoxifen (INN)', 'NSC-727681', 'Tamoxifen (Standard)', 'DTXSID1034187', 'UNII-094ZI81Y45', 'CHEBI:41774', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine', 'CHEMBL83', 'ICI-47699', 'Tamizam', '094ZI81Y45', '(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine', 'trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', '(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine (IUPAC)', '2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine', 'C26H29NO', 'DTXCID9014187', 'EC 234-118-0', 'Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-', 'Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-', '(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE', '(Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene', 'TAMOXIFEN [INN]', 'TAMOXIFEN (IARC)', 'TAMOXIFEN [IARC]', '(Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine', '(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine', '(z)-2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-n,n-dimethylethanamine', 'Tamoxifene (INN-French)', 'Tamoxifenum (INN-Latin)', 'Tamoxifen [INN:BAN]', 'Tamoxifeno (INN-Spanish)', 'Ethylamine, N,N-dimethyl-2-(p-(1,2-diphenyl-1-butenyl)phenoxy)-, (Z)-', '2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine', 'Ethanamine, 2-(4-((1Z)-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-', '[3H]tamoxifen', 'ETHANAMINE, 2-(4-((1Z)-1,2-DIPHENYL-1-BUTEN-1-YL)PHENOXY)-N,N-DIMETHYL-', 'Tamoxifen (TN)', '[3H]-tamoxifen', 'Tamoplex (TN)', 'SMR000059172', 'CAS-10540-29-1', 'TRANS FORM OF TAMOXIFEN', 'ICI 47699', ',citrate', 'Z-Tamoxifen', '2-(4-((1Z)-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', 'Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-', 'Tamoxifen, 7', 'Tocris-0999', '1ya4', 'Tamoxifen, >=99%', 'TAMOXIFEN [MI]', 'TAMOXIFEN [HSDB]', 'Prestwick2_000146', 'Prestwick3_000146', 'Spectrum5_001417', 'Spectrum5_002043', 'TAMOXIFEN [VANDF]', 'UPCMLD-DP027', 'SCHEMBL4084', 'TAMOXIFEN [WHO-DD]', 'BIDD:PXR0003', 'Lopac0_001203', 'BSPBio_000252', 'BSPBio_001150', 'BSPBio_001982', 'MLS001332535', 'MLS001332536', 'BIDD:ER0008', 'BIDD:GT0009', 'Tamoxifen, analytical standard', 'BPBio1_000278', 'GTPL1016', 'GTPL5384', 'BDBM20607', 'cid_2733526', 'L02BA01', 'cMAP_000044', 'HMS1362J11', 'HMS1792J11', 'HMS1990J11', 'HMS2090N08', 'HMS2232C12', 'HMS3261D09', 'HMS3403J11', 'HMS3411P04', 'HY-13757AR', '7728-73-6', 'ICI47699', 'Tox21_201243', 'Tox21_300539', 'Tox21_500494', '(Z)-2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine', '1-p-.beta.-Dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene', 'HB0601', 'HY-13757A', 'MFCD00010454', 'NSC727681', 'Tamoxifen (1.0 mg/mL in Methanol)', 'AKOS022143035', 'AM84324', 'CCG-205277', 'DB00675', 'FD12063', 'KS-1472', 'LP00494', 'SDCCGSBI-0051170.P007', 'ICI47699;Z-Tamoxifen;trans-Tamoxifen', 'IDI1_000258', 'IDI1_002170', 'QTL1_000079', 'NCGC00024928-01', 'NCGC00024928-03', 'NCGC00024928-04', 'NCGC00024928-05', 'NCGC00024928-07', 'NCGC00024928-08', 'NCGC00024928-09', 'NCGC00024928-10', 'NCGC00024928-11', 'NCGC00024928-12', 'NCGC00024928-13', 'NCGC00024928-14', 'NCGC00024928-15', 'NCGC00024928-16', 'NCGC00024928-17', 'NCGC00024928-18', 'NCGC00024928-19', 'NCGC00024928-39', 'NCGC00024928-40', 'NCGC00254455-01', 'NCGC00258795-01', 'NCGC00261179-01', 'AC-35768', 'BT164438', 'SBI-0051170.P004', 'CS-0694848', 'NS00010353', 'C07108', 'D08559', 'AB00053547-16', 'AB00053547-17', 'AB00053547-18', 'AB00053547_19', 'AB00053547_20', 'EN300-1273241', 'A801229', 'L024126', 'Q412178', 'W-108788', 'BRD-K93754473-001-02-9', 'BRD-K93754473-048-04-6', 'BRD-K93754473-048-05-3', 'BRD-K93754473-048-10-3', 'ETHYL3-(4-HYDROXY-3-METHOXYPHENYL)PROPIONATE', 'Tamoxifen, certified reference material, TraceCERT(R)', 'Z2527624834', '1-p-beta-dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene', '(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)phenoxy)-N,N-dimethylethanamine', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethan-1-amine', '(Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine', '2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine', '2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine', 'tamoxifen', 'Tamoxifen', '10540-29-1']	371.224915	5.369560000000005	positive	mcedrug	pluskal_fda_drugs_5005_K5_id
SDEAXTCZPQIFQM-UHFFFAOYSA-N	SDEAXTCZPQIFQM	Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2c3cc(NC4=NC(C)(C)CO4)ccc3ncn2)c1	Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2c3cc(NC4=NC(C)(C)CO4)ccc3ncn2)c1	Tucatinib	['Tucatinib', 'Irbinitinib', '937263-43-9', 'Tukysa', 'ONT-380', '6-DIAMINE', 'Arry 380', 'N6-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)-N4-(3-methyl-4-((1,2,4)triazolo(1,5-a)pyridin-7-yloxy)phenyl)quinazoline-4,6-diamine', 'UNII-234248D0HH', 'ONT 380', 'Irbinitinib(ARRY-380)', '234248D0HH', 'Irbinitinib; ARRY-380; ONT-380', '4,6-Quinazolinediamine, N6-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-N4-(3-methyl-4-((1,2,4)triazolo(1,5-a)pyridin-7-yloxy)phenyl)-', 'N4-(4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-3-methylphenyl)-N6-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)quinazoline-4,6-diamine', 'N6-(4,5-dihydro-4,4-dmethyl-2-oxazolyl)-N4-(3-methyl-4-((1,2,4)triazolo(1,5-A)pyridin-7-Yloxy)phenyl)-4,6-quinazolinediamine', 'Tucatinib [INN]', '4,6-QuinazolinediaMine, N6-(4,5-dihydro-4,4-diMethyl-2-oxazolyl)-N4-[3-Methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-', '6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine', 'Example 11 (WO2007059257A2)', 'Example 11 [WO2007059257A2]', 'tucatinibum', 'N6-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine', 'Tukysa (TN)', 'ONT-380;Tucatinib', 'TUCATINIB [MI]', 'Tucatinib (USAN/INN)', 'Tucatinib [USAN:INN]', 'TUCATINIB [USAN]', 'Irbinitinib; ARRY-380', 'TUCATINIB [WHO-DD]', 'N6-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4,6-quinazolinediamine', 'GTPL9922', 'SCHEMBL1193050', 'TUCATINIB [ORANGE BOOK]', 'CHEMBL3989868', 'SDEAXTCZPQIFQM-UHFFFAOYSA-N', 'BDBM471617', 'C26H24N8O2', 'DTXSID601027958', 'BCP15983', 'EX-A1031', 'MFCD22380467', 'NSC764581', 'NSC799335', 's8362', 'ARRY-380 (ONT-380)', 'AKOS026750449', 'CCG-264747', 'CS-3906', 'DB11652', 'MK-7119', 'NSC-764581', 'NSC-799335', 'SB17126', 'US10822334, Compound ONT380', 'NCGC00482879-02', 'AC-33037', 'AS-56109', 'BT177688', 'HY-16069', 'NS00072928', 'D11141', 'A857335', 'EN300-24438049', 'Q25100690', 'N6-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N4-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazoline-4,6-diamine', 'N6-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-N4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4,6-quinazolinediamine;', 'Tucatinib', 'Tucatinib', '937263-43-9']	480.202222	2.32953	both	mcedrug	pluskal_fda_drugs_5005_K5_id
LCTZPQRFOZKZNK-UHFFFAOYSA-N	LCTZPQRFOZKZNK	C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1	C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1	Diphemanil	['Diphemanil', 'Diphemanil ion', 'Diphemanil cation', 'Diphemanil [WHO-DD]', '15394-62-4', 'Q26TX1UD0W', '4-(Diphenylmethylene)-1,1-dimethylpiperidinium', 'Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-', 'MLS002154192', 'CAS-62-97-5', 'NCGC00016283-01', 'SMR001233482', 'UNII-Q26TX1UD0W', 'SPBio_002218', 'Prestwick0_000079', 'Prestwick1_000079', 'Prestwick2_000079', 'Prestwick3_000079', '4-benzhydrylidene-1,1-dimethylpiperidin-1-ium', 'cid_6126', 'BSPBio_000297', 'BPBio1_000327', 'CHEMBL1201340', 'DTXSID7046968', 'BDBM74260', 'CHEBI:93636', 'DB13720', 'NCGC00016283-02', 'NCGC00016283-03', 'AB00513801', 'NS00068471', 'AB00513801_06', 'L000943', '4-(diphenylmethylene)-1,1-dimethylpiperidin-1-ium', 'BRD-K93441486-067-03-7', 'Q27165329', 'DIPHEMANIL METHYLSULFATE', '62-97-5', 'Diphemanil metilsulfate', 'Prantal', 'Diphenmanil methylsulfate', 'Diphenmethanil', 'Nivelona', 'Demotil', 'Diphemanil methosulfate', 'Nivelon', 'Talpran', 'Variton', 'Diphemanil mesylate', 'Diphemanilum', 'Diphenmanil (methylsulfate)', 'Diphemanil methylsulphate', 'Diphemanili metilsulfas', 'Diphemanil methyl sulfate', 'Diphenmanil methyl sulfate', 'Metilsulfate de diphemanil', 'Metilsulfato de difemanilo', 'Vagophemanil methyl sulfate', 'Diphenmethanil methyl sulfate', 'Vagophemanil', 'Diphenmethanil methylsulfate', 'UNII-W2ZG23MGYI', 'W2ZG23MGYI', '4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate', 'Diphemanili metilsulfas [INN-Latin]', 'EINECS 200-552-4', 'NSC 41725', 'NSC-41725', '4-(Diphenylmethylene)-1,1-dimethylpiperidinium methylsulfate', 'Metilsulfate de diphemanil [INN-French]', 'N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate', '4-(diphenylmethylene)-1,1-dimethylpiperidin-1-ium methyl sulfate', 'DTXSID9022948', 'Metilsulfato de difemanilo [INN-Spanish]', 'CHEBI:59782', 'p-(alpha-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate', 'Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate', '62-97-5 (methylsulfate)', 'Diphemanil metilsulfate (INN)', 'Diphemanil metilsulfate [INN]', 'Diphemanil methylsulfate [USP]', 'DTXCID402948', '4-(diphenylmethylidene)-1,1-dimethylpiperidinium methyl sulfate', 'DIPHEMANIL METHYLSULFATE (500 MG) DISCON-TINUED', 'Ban-Guard (Veterinary)', 'Diphemanil methylsulfate (USP)', 'Diphenatil', 'Prantil', 'Prentol', 'Diphemanili metilsulfas (INN-Latin)', '4-(DIPHENYLMETHYLENE)-1,1-DIMETHYLPIPERIDINIUM METHYL SULPHATE', '4-DIPHENYLMETHYLENE-1,1-DIMETHYL-PIPERIDINIUM METHYLSULFATE', 'PIPERIDINIUM, 4-(DIPHENYLMETHYLENE)-1,1-DIMETHYL-, METHYL SULPHATE', 'DIPHEMANIL METILSULFATE (MART.)', 'DIPHEMANIL METILSULFATE [MART.]', 'Metilsulfate de diphemanil (INN-French)', 'Metilsulfato de difemanilo (INN-Spanish)', 'Prantal (TN)', 'Prantal methylsulfate', 'Prestwick_522', 'diphAmanil (cation)', 'difemanile metilsolfato', 'Diphemanil methylsulfat', 'Diphemanil Methylsulfate?', 'SCHEMBL250121', 'CHEMBL1200880', 'A03AB15', 'N,1-diphenylmethane methylsulfate', 'HMS1568O19', 'HMS2095O19', 'HMS2232N20', 'HMS3372D20', 'HMS3652M19', 'HMS3712O19', 'HMS3885G20', 'NSC41725', 'Tox21_110349', 'DIPHEMANIL METHYLSULFATE [MI]', 'MFCD00865157', 's4034', 'AKOS026749921', 'Tox21_110349_1', 'CCG-220079', 'CS-0906', 'DB00729', 'DIPHEMANIL METILSULFATE [WHO-DD]', 'NCGC00016283-04', 'Piperidinium,1-dimethyl-, methyl sulfate', 'AS-67309', 'HY-16171', 'D5623', 'DIPHEMANIL METHYLSULFATE [GREEN BOOK]', 'FT-0708684', 'NS00041208', 'SW196713-3', 'DIPHEMANIL METHYLSULFATE [ORANGE BOOK]', 'C75961', 'D06878', 'WLN: T6K DYTJ A1 A1 DUYR&R &WSO&O1', 'SR-01000841218', 'Q5279732', 'SR-01000841218-2', '4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate', '4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate', 'p-(.alpha.-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate', 'Diphemanil', 'Diphenmanil (methylsulfate)', '62-97-5']	278.190326	4.249280000000003	positive	mcedrug	pluskal_fda_drugs_5005_K5_id
LXMSZDCAJNLERA-ZHYRCANASA-N	LXMSZDCAJNLERA	CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12	spironolactone	"['spironolactone', '52-01-7', 'Aldactone', 'Spirolactone', 'Verospirone', 'Euteberol', 'Verospiron', 'Spirolang', 'Acelat', 'Spironocompren', 'Melarcon', 'Spiresis', 'Spiridon', 'Spiroctan', 'Uractone', 'Urusonin', 'Alderon', 'Spirone', 'Xenalon', 'Dira', 'Spiro-Tablinen', 'Aldactone A', 'Spironolactone A', 'spironolattone', 'Spironolactonum', 'Aldopur', 'Aquareduct', 'Espironolactona', 'Almatol', 'Deverol', 'Aldace', 'Altex', 'Abbolactone', 'Berlactone', 'Diatense', 'SC 9420', 'Spironolactonum [INN-Latin]', 'Espironolactona [INN-Spanish]', 'Spironolactone ceva', 'SC-9420', 'spirotone', 'Carospir', 'HSDB 3184', 'EINECS 200-133-6', 'NSC 150399', 'NSC-150399', 'BRN 0057767', 'CHEBI:9241', 'DTXSID6034186', 'UNII-27O7W4T232', ""Spiro(17H-cyclopenta(a)phenauthrene-17,2'-(3'H)-furan)"", 'MFCD00082250', '27O7W4T232', 'SC9420', 'CHEMBL1393', '7-alpha-Acetylthio-3-oxo-17-alpha-pregn-4-ene-21,17-beta-carbolactone', 'Veroshpiron', 'DTXCID4014186', '4-18-00-01601 (Beilstein Handbook Reference)', 'Spironolactone [USP:INN:BAN:JAN]', 'Spironolattone [DCIT]', 'NSC150399', '17-Hydroxy-7alpha-mercapto-3-oxo-17alpha-pregn-4-ene-21-carboxylic acid, gamma-lactone acetate', ""3'-(3-Oxo-7-alpha-acetylthio-17-beta-hydroxyandrost-4-en-17-beta-yl)propionic acid lactone"", ""S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate"", 'CARDALIS COMPONENT SPIRONOLACTONE', 'SPIRONOLACTONE COMPONENT CARDALIS', 'Aldactide', 'ALDACTAZIDE COMPONENT SPIRONOLACTONE', '7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', 'SPIRONOLACTONE COMPONENT OF ALDACTAZIDE', ""Spiro(17H-cyclopenta(a)phenanthrene-17,2'(5'H)-furan), pregn-4-ene-21-carboxylic acid deriv."", 'Spironolactonum (INN-Latin)', 'SC 15983', 'SPIRONOLACTONE (IARC)', 'SPIRONOLACTONE [IARC]', '17-Hydroxy-7-alpha-mercapto-3-oxo-17-alpha-pregn-4-ene-21-carboxylic acid-gamma-lactone-7-acetate', 'C24H32O4S', 'Espironolactona (INN-Spanish)', 'SPIRONOLACTONE (MART.)', 'SPIRONOLACTONE [MART.]', 'SPIRONOLACTONE (USP-RS)', 'SPIRONOLACTONE [USP-RS]', ""Spiro[17H-cyclopenta[a]phenauthrene-17,2'-(3'H)-furan]"", 'Spironolactone (USP:INN:BAN:JAN)', 'SPIRONOLACTONE (EP MONOGRAPH)', 'SPIRONOLACTONE [EP MONOGRAPH]', 'SPIRONOLACTONE (USP MONOGRAPH)', 'SPIRONOLACTONE [USP MONOGRAPH]', 'Aldactone (TN)', ""S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate"", 'SMR000471892', 'SPIRONOLACTONE (EMA EPAR VETERINARY)', 'SPIRONOLACTONE [EMA EPAR VETERINARY]', 'Spiranolactone', '2oax', '3vhu', 'CAS-52-01-7', 'NCGC00015948-02', '3-(3-Keto-7.alpha.-acetylthio-17.beta.-hydroxy-4-androsten-17.alpha.-yl)propionic acid lactone', '7-.alpha.-(acetylthio)-17-.alpha.-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, .gamma.-lactone', ""S-((7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl) ethanethioate"", 'Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, gamma-lactone, (7alpha,17alpha)-', 'Prestwick0_000128', 'Prestwick1_000128', 'Prestwick2_000128', 'Prestwick3_000128', 'SPIRONOLACTONE [MI]', '3-(3-Keto-7-alpha-acetylthio-17-beta-hydroxy-4-androsten-17-alpha-yl)propionic acid lactone', 'SPIRONOLACTONE [INN]', 'SPIRONOLACTONE [JAN]', 'BIDD:PXR0071', 'SCHEMBL20939', 'BSPBio_000176', 'SPIRONOLACTONE [HSDB]', 'SPIRONOLACTONE [INCI]', '17alpha-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7alpha-mercapto-3-oxo-, gamma-lactone, acetate', 'MLS001074672', 'MLS001333253', 'MLS001333254', 'MLS002153245', 'MLS002207058', 'MLS002548846', 'SPIRONOLACTONE [VANDF]', 'SPBio_002115', 'BPBio1_000194', 'GTPL2875', 'SPIRONOLACTONE [WHO-DD]', 'SPIRONOLACTONE [WHO-IP]', 'C03DA01', 'Spironolactone (JP17/USP/INN)', 'HMS1568I18', 'HMS2090N21', 'HMS2095I18', 'HMS2236E06', 'HMS3259G11', 'HMS3712I18', 'AMY40521', 'HY-B0561', 'Spironolactone, 97.0-103.0%', 'SPIRONOLACTONE [ORANGE BOOK]', 'Tox21_113047', 'Tox21_302154', 'BDBM50228080', 'HB2799', 's4054', '4-Pregnen-21-oic acid-17alpha-ol-3-one-7alpha-thiol gamma-lactone 7-acetate', 'AKOS015896401', 'SPIRONOLACTONUM [WHO-IP LATIN]', 'AC-4214', 'CCG-220128', 'DB00421', 'KS-5234', 'NC00482', '7-alpha-(acetylthio)-17-alpha-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, gamma-lactone', 'NCGC00015948-10', 'NCGC00164397-01', 'NCGC00164397-02', 'NCGC00164397-03', 'NCGC00164397-05', 'NCGC00255229-01', ""(1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-5,5'-dione"", '17-alpha-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7-alpha-mercapto-3-oxo-, gamma-lactone acetate', 'BS166385', 'CPD000471892', 'Spironolactone 1.0 mg/ml in Acetonitrile', 'AB00513806', 'NS00000424', 'S0260', 'C07310', 'C75438', 'D00443', 'EN300-123035', 'AB01275520-01', 'AB01275520_02', 'Q422188', 'SR-01000765419', 'SR-05000000452', 'Q-201737', 'SR-01000765419-2', 'SR-05000000452-2', 'BRD-K90027355-001-03-4', 'BRD-K90027355-001-19-0', 'Z1546616196', 'Spironolactone, European Pharmacopoeia (EP) Reference Standard', 'WLN: L E5 B666 FX OV MUTJ A1 E1 KSV1 F-& CT5VOXTJ', '17.alpha.-Pregn-4-ene-21-carboxylic acid, .gamma.-lactone acetate', '7alpha-Acetylsulfanyl-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone', ""SPIRO(17H-CYCLOPENTA(A)PHENAUTHRENE-17,2'-(3'H)-FURAN"", 'Spironolactone, United States Pharmacopeia (USP) Reference Standard', '17.alpha.-Pregn-4-ene-21-carboxylic acid, .gamma.-lactone, acetate', 'Pregn-4-ene-21-carboxylic acid, .gamma.-lactone, (7.alpha.,17.alpha.)-', '(7?,17?)-7-(Acetylthio)-17-hydroxy-3-oxopregn-4-ene-21-carboxylic acid ?-lactone', '7alpha-(Acetylthio)-17alpha-hydroxy-3-oxopregn-4-ene-21-carboxylic acid gamma-lactone', 'Spironolactone for system suitability, European Pharmacopoeia (EP) Reference Standard', ""(1R,3aS,3bR,4R,9aR,9bS,11aS)-4-(acetylsulfanyl)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione"", '(7alpha,17alpha)-7-(Acetylthio)-17-hydroxy-3- oxopregn-4-ene-21-carboxylic acid gamma-lactone', ""2'',15''-dimethyl-5,5''-dioxo-(9''R)-spiro[tetrahydrofuran-2,14''-tetracyclo[8.7.0.02,7.011,15]heptadec-6''-ene]-9-yl ethanethioate"", ""2'',15''-dimethyl-5,5''-dioxospiro[tetrahydrofuran-2,14''-tetracyclo[8.7.0.02,7.011,15]heptadec-6''-ene]-9-yl ethanethioate"", ""2'',15''-dimethyl-5,5''-dioxospiro[tetrahydrofuran-2,14''-tetracyclo[8.7.0.02,7.011,15]heptadec-6''-ene]-9-yl ethanethioate(Spiranolactone)"", 'PREGN-4-ENE-21-CARBOXYLIC ACID, 7-(ACETYLTHIO)-17-HYDROXY-3-OXO-,.GAMMA.-LACTONE, (7.ALPHA.,17.ALPHA.)-', ""S-(2''R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,5''-dioxo-1,2,3,4'',5'',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3''H-spiro[cyclopenta[a]phenanthrene-17,2''-furan]-7-yl ethanethioate"", 'spironolactone', 'Spironolactone', '52-01-7']"	416.202131	4.852300000000005	missing	mcedrug	pluskal_fda_drugs_5005_K5_id
VGZSUPCWNCWDAN-UHFFFAOYSA-N	VGZSUPCWNCWDAN	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	acetohexamide	"['acetohexamide', '968-81-0', 'Dymelor', 'Acetohexamid', 'Gamadiabet', 'Dimelor', 'Hypoglicil', 'Metaglucina', 'Tsiklamid', 'Minoral', 'Ordimel', 'Acetohexamida', 'Acetohexamidum', ""N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea"", '1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea', '1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea', 'CCRIS 4', 'NCI-C03247', 'Acetohexamidum [INN-Latin]', 'Acetohexamida [INN-Spanish]', '1-(p-Acetylbenzenesulfonyl)-3-cyclohexylurea', '4-Acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide', 'HSDB 3280', 'U-14812', 'UNII-QGC8W08I6I', 'EINECS 213-530-4', 'QGC8W08I6I', '4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulfonamide', 'NSC-759128', 'BRN 2225115', 'U 14812', 'DTXSID7020007', 'CHEBI:28052', ""N-(p-Acetylbenzenesulfonyl)-N'-cyclohexylurea"", 'Benzenesulfonamide, 4-acetyl-N-[(cyclohexylamino)carbonyl]-', 'DTXCID707', 'Benzenesulfonamide, 4-acetyl-N-((cyclohexylamino)carbonyl)-', '3-(4-acetylbenzenesulfonyl)-1-cyclohexylurea', '4-acetyl-N-(cyclohexylcarbamoyl)benzenesulfonamide', 'Urea, 1-((p-acetylphenyl)sulfonyl)-3-cyclohexyl-', 'NSC 759128', 'Acetohexamide [USAN)', 'NCGC00015014-05', 'Acetohexamide [USAN:USP:INN:BAN:JAN]', 'CAS-968-81-0', '1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea', '1-[(p-Acetylphenyl)sulfonyl]-3-cyclohexylurea', 'Acetohexamidum (INN-Latin)', 'ACETOHEXAMIDE [USAN]', 'Acetohexamida (INN-Spanish)', 'Urea, 1-[(p-acetylphenyl)sulfonyl]-3-cyclohexyl-', 'ACETOHEXAMIDE (MART.)', 'ACETOHEXAMIDE [MART.]', '4-acetyl-N-(cyclohexylcarbamoyl)benzene-1-sulfonamide', 'dimelin (antidiabetic)', 'BENZENESULFONAMIDE, 4-ACETYL-N-((CYCLOHEXYLAMINO)CARBONYL)', 'ACETOHEXAMIDE (USP IMPURITY)', 'ACETOHEXAMIDE [USP IMPURITY]', 'Acetohexamide (USAN:USP:INN:BAN:JAN)', 'Dymelor (TN)', 'SR-01000075539', 'acetoesamide', '3-cyclohexyl-1-(p-acetylphenylsulfonyl)urea', 'Prestwick_3', 'Acetohexamide-d11', '1-((4-acetylbenzene)sulfonyl)-3-cyclohexylurea 4-acetyl-N-(cyclohexylcarbamoyl)benzenesulfonamide', '1-[(4-acetylbenzene)sulfonyl]-3-cyclohexylurea 4-acetyl-N-(cyclohexylcarbamoyl)benzenesulfonamide', 'GAMADIABER', '3-aminomethylbenzamide', '4-Acetyl-N-[(cyclohexylamino)-carbonyl]benzenesulfonamide', 'Lopac-A-178', 'Prestwick0_000055', 'Prestwick1_000055', 'Prestwick2_000055', 'Prestwick3_000055', 'A-178', '1-(4-acetylbenzenesulfonyl)-3-cyclohexylurea', 'ACETOHEXAMIDE [MI]', 'ACETOHEXAMIDE [INN]', 'ACETOHEXAMIDE [JAN]', 'ACETOHEXAMIDE [HSDB]', 'CHEMBL1589', 'Lopac0_000088', 'SCHEMBL37620', 'ACETOHEXAMIDE [VANDF]', 'BSPBio_000209', 'MLS002154186', 'SPBio_002130', 'ACETOHEXAMIDE [WHO-DD]', 'BPBio1_000231', 'GTPL6793', 'A10BB31', 'Acetohexamide (JP17/USP/INN)', 'Acetohexamide, analytical standard', 'HMS1568K11', 'HMS2093H21', 'HMS2095K11', 'HMS2236M07', 'HMS3260A18', 'HMS3372B02', 'HMS3712K11', 'Pharmakon1600-01505425', 'ACETOHEXAMIDE [ORANGE BOOK]', 'BCP34666', 'HY-B0881', 'Tox21_110067', 'Tox21_202022', 'Tox21_302735', 'Tox21_500088', 'MFCD00072156', 'NSC759128', 's5717', 'AKOS015916290', 'Tox21_110067_1', 'CCG-204183', 'DB00414', 'LP00088', 'SDCCGSBI-0050076.P003', 'NCGC00015014-01', 'NCGC00015014-02', 'NCGC00015014-03', 'NCGC00015014-04', 'NCGC00015014-06', 'NCGC00015014-07', 'NCGC00015014-08', 'NCGC00015014-11', 'NCGC00015014-15', 'NCGC00016555-01', 'NCGC00091230-01', 'NCGC00091230-02', 'NCGC00091230-03', 'NCGC00091230-04', 'NCGC00256467-01', 'NCGC00259571-01', 'NCGC00260773-01', '2468796-77-0', 'MS-24845', 'SMR001233477', 'SBI-0050076.P002', 'EU-0100088', 'NS00006055', 'C06806', 'D00219', 'EN300-123648', 'F85186', '1-[(4-acetylbenzene)sulfonyl]-3-cyclohexylurea', 'A845651', 'A935756', 'Dymelor; Gamadiabet; Acetohexamid; Dimelin; Dimelor', 'Q4673274', 'SR-01000075539-1', 'SR-01000075539-3', 'SR-01000075539-6', 'BRD-K52960356-001-03-1', 'BRD-K52960356-001-06-4', ""N-(4-ACETYLBENZENESULFONYL)-N'-CYCLOHEXYLUREA"", 'Z1552195936', '1-Acetyl-4-(([(cyclohexylamino)carbonyl]amino)sulfonyl)benzene #', 'Acetohexamide, United States Pharmacopeia (USP) Reference Standard', 'acetohexamide', 'Acetohexamide', '968-81-0']"	324.114378	2.04708	negative	mcedrug	pluskal_fda_drugs_5005_K5_id
CMWTZPSULFXXJA-VIFPVBQESA-N	CMWTZPSULFXXJA	COc1cc2c(cc1)cc(C(C)C(=O)O)cc2	COc1cc2c(cc1)cc([C@H](C)C(=O)O)cc2	NAPROXEN	"['NAPROXEN', '22204-53-1', '(S)-Naproxen', 'Naprosyn', '(+)-Naproxen', 'Naproxene', 'Equiproxen', '(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid', 'Aleve', '(S)-(+)-Naproxen', '(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid', 'd-Naproxen', 'Ec-Naprosyn', 'Laraflex', 'Naprosyne', 'Naproxeno', 'Naproxenum', 'Nycopren', 'Calosen', 'Naixan', 'Reuxen', 'Bonyl', 'Axer', '(+)-(S)-Naproxen', '(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid', 'Novonaprox', 'Acusprain', 'Anexopen', 'Apronax', 'Artagen', 'Arthrisil', 'Artrixen', 'Artroxen', 'Atiflan', 'Bipronyl', 'Clinosyn', 'Danaprox', 'Flexipen', 'Genoxen', 'Lefaine', 'Leniartil', 'Nafasol', 'Nalyxan', 'Napflam', 'Naposin', 'Naprius', 'Veradol', 'Congex', 'Daprox', 'Fuxen', 'Napmel', 'Napren', 'Naxen', 'Naxyn', 'Xenar', 'Dysmenalgit N', 'Apo-Naproxen', 'naproxen(+)', 'Floginax', 'Napratec', 'Naprontag', 'Naxopren', 'Pronaxen', 'Rheumaflex', 'Saritilron', 'Sinartrin', 'Soproxen', 'Anaprox', 'Flexen', 'Headlon', 'Napxen', 'Narocin', 'Noflam', 'Patxen', 'Prafena', 'Priaxen', 'Rahsen', 'Sinton', 'Sutolin', 'Sutony', 'Tohexen', 'Traumox', 'Velsay', 'Vinsen', 'Narma', 'Naxid', 'Roxen', 'Anax', 'Flanax Forte', 'Naprosyn LLE', 'Napren E', 'Proxen LE', 'Naxen F', 'Proxen LLE', 'U-Ritis', 'RS-3540', '(S)-2-(6-Methoxy-2-naphthyl)propionic acid', '(+)-2-(6-Methoxy-2-naphthyl)propionic acid', 'Naprosyn LLE Forte', 'Naproxi 250', 'Naproxi 500', '(+)-2-(Methoxy-2-naphthyl)-propionic acid', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Naxyn 250', 'Naxyn 500', 'Xenar-CR', '(S)-2-(6-Methoxy-2-naphthyl)propanoic acid', 'd-2-(6-Methoxy-2-naphthyl)propionic acid', '(+)-2-(Methoxy-2-naphthyl)-propionsaeure', 'CCRIS 5265', 'CHEBI:7476', 'Diocodal', 'Naprolag', 'Naprosine', 'Naprosy', 'Prexan', 'CG 3117', 'Apo-Napro-NA', '(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'HSDB 3369', 'Naproxene [INN-French]', 'Naproxenum [INN-Latin]', 'Naproxeno [INN-Spanish]', 'EINECS 244-838-7', 'UNII-57Y76R9ATQ', '(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Dysmenalgit', 'NSC-750183', 'NSC-757239', 'Proxen', 'RS 3540', '57Y76R9ATQ', 'DTXSID4040686', 'PN400 COMPONENT NAPROXEN', ""d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure"", 'CHEMBL154', '(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Propionic acid, 2-(6-methoxy-2-naphthyl)-, (+)-', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (+)-', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (S)-', 'Duk', 'VIMOVO COMPONENT NAPROXEN', 'DTXCID2020686', 'Methoxypropiocin', '(2S)-2-(6-methoxy-2-naphthyl)propanoic acid', 'EC 244-838-7', 'NAPROXEN COMPONENT OF VIMOVO', 'Apranax', 'Naprium', 'Naprux', 'MFCD00010500', 'Naproxen [USAN:USP:INN:BAN:JAN]', 'NSC 750183', 'NSC 757239', '(alphas)-6-methoxy-alpha-methyl-2-naphthaleneacetic acid', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (S)-', 'Naproxene (INN-French)', 'Naproxenum (INN-Latin)', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (.alpha.S)-', 'CAS-22204-53-1', 'Naproxeno (INN-Spanish)', 'NAPROXEN (MART.)', 'NAPROXEN [MART.]', 'NAPROXEN (USP-RS)', 'NAPROXEN [USP-RS]', '(S)-2-(6-Methoxy-naphthalen-2-yl)-propionic acid', 'NAPROXEN (EP MONOGRAPH)', 'NAPROXEN [EP MONOGRAPH]', '(S)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid', 'NAPROXEN (USP MONOGRAPH)', 'NAPROXEN [USP MONOGRAPH]', 'Equiproxen (Veterinary)', 'Naproxen (USAN:USP:INN:BAN:JAN)', 'S-NAPROXEN', 'Panoxen', 'Proxine', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetate', 'Mnpa', 'Naproxen oral', 'SR-01000075977', 'DL Naproxen', 'Equiproxen Granules', 'Naprosyn (TN)', 'Naproxen,(S)', 'NPS', 'Prestwick_349', '(+)-2-(Methoxy-2-naphthyl)-propionsaeure [German]', ""d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure [German]"", 'Naproxendelayed release', 'EC-NAPROXEN', '6-methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Spectrum_000977', '(R)-6-Methoxy-a-methyl-2-naphthaleneacetic acid', '4or0', '4po0', 'NAPROXEN [HSDB]', 'NAPROXEN [INCI]', 'NAPROXEN [USAN]', '(S)-(+)-Naproxene', 'NAPROXEN [INN]', 'NAPROXEN [JAN]', 'Naproxen Delayed Release', 'Naproxen Oral Suspension', 'NAPROXEN [MI]', 'NAPROXEN [VANDF]', 'Prestwick0_000791', 'Prestwick1_000791', 'Prestwick2_000791', 'Spectrum2_001043', 'Spectrum3_000514', 'Spectrum4_000069', 'Spectrum5_001327', '(+)NAPROXEN', 'Equiproxen 10% Solution', 'Naproxen2-(6-Methoxy-naphthalen-2-yl)-propionic acid', 'Epitope ID:139974', 'NAPROXEN [WHO-DD]', 'UPCMLD-DP001', '2-(6-Methoxy-naphthalen-2-yl)-propionic acid(Naproxen)', 'SCHEMBL3046', 'Lopac0_000792', 'BSPBio_002067', 'KBioGR_000597', 'KBioSS_001457', 'BIDD:GT0062', 'DivK1c_000242', 'NAPROXEN [GREEN BOOK]', 'SPECTRUM1500425', 'Naproxen (JP17/USP/INN)', 'Naproxen, 1mg/ml in Methanol', 'SPBio_000966', 'SPBio_002861', 'NAPROXEN [ORANGE BOOK]', 'GTPL5230', 'UPCMLD-DP001:001', 'CMWTZPSULFXXJA-VIFPVBQESA-', 'HMS500M04', 'KBio1_000242', 'KBio2_001457', 'KBio2_004025', 'KBio2_006593', 'KBio3_001567', 'G02CC02', 'M01AE02', 'M02AA12', 'Naproxen 1.0 mg/ml in Methanol', 'NINDS_000242', 'HMS1920P13', 'HMS2089N21', 'HMS2091H12', 'HMS3649M13', 'HMS3886C15', 'Pharmakon1600-01500425', 'Tox21_301953', 'BDBM50339185', 'CCG-40130', 'NSC750183', 'NSC757239', 'AKOS005267223', 'AC-1363', 'DB00788', 'ME-0100', 'SDCCGSBI-0050769.P005', 'IDI1_000242', 'Naproxen 100 microg/mL in Acetonitrile', 'NCGC00016759-01', 'NCGC00016759-02', 'NCGC00016759-03', 'NCGC00016759-38', 'NCGC00021127-01', 'NCGC00161591-01', 'NCGC00255562-01', 'HY-15030', '(+)-2-(Methoxy-2-naphthyl)-propionsaure', 'Naproxen, meets USP testing specifications', 'SBI-0050769.P004', 'Sallus Pain Relief Collection With Naproxen', 'AM20060551', 'M1021', 'NS00098611', 'S5177', 'Naproxen, VETRANAL(TM), analytical standard', '(2S)-2-(6-Methoxynaphth-2-yl)propanoic acid', '(S)-2-(6-methoxy-2-naphthyl)-propionic acid', '(S)-2-(6-methoxynaphthalen-2-yl)propanoicacid', 'C01517', ""d-2-(6'-methoxy-2'-naphthyl)-propionic acid"", 'D00118', 'EN300-139795', 'O10203', '(2S)-2-(6-methoxy(2-naphthyl))propanoic acid', 'AB00052049-04', 'AB00052049_05', '()-2-(METHOXY-2-NAPHTHYL)-PROPIONIC ACID', '()-2-(METHOXY-2-NAPHTHYL)-PROPIONSAEURE', '(+)(S)2-(6-methoxy-2-naphthyl)-propionic acid', '2-(6-Methoxy-2-naphthyl)propanoic acid , (+)-', 'SR-01000003110', 'Q-201447', 'Q1215575', 'SR-01000003110-5', 'SR-01000075977-3', 'SR-01000075977-4', '(+)-6-Methoxy-.alpha.-methyl-2-napthaleneacetic acid', 'BRD-K59197931-001-02-9', 'BRD-K59197931-001-03-7', 'BRD-K59197931-236-09-6', 'SR-01000075977-10', '(+)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid', '(S)-(+)-2-(6-methoxy-naphthalen-2-yl)-propionic acid', '(S)-6-Methoxy-.alpha.-methyl-2-naphthalene acetic acid', '2-naphthaleneacetic acid, 6-methoxy-alpha-methyl, (S)-', '2-naphthleneacetic acid, 6-methoxy-alpha-methyl-, (+)-', 'Naproxen, British Pharmacopoeia (BP) Reference Standard', 'Naproxen, European Pharmacopoeia (EP) Reference Standard', 'PROPIONIC ACID, 2-(METHOXY-2-NAPHTHYL)-, ()-', 'Z1695772815', '(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid, 98%', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (+)-', 'Naproxen, United States Pharmacopeia (USP) Reference Standard', '(+)-(S)-6-METHOXY-.ALPHA.-METHYL-2-NAPHTHALENEACETIC ACID', 'Naproxen, Pharmaceutical Secondary Standard; Certified Reference Material', '(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic Acid;(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic Acid', '131991-52-1', 'InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1', 'NAPROXEN', 'Naproxen', '22204-53-1']"	230.094294	2.09096	missing	mcedrug	pluskal_fda_drugs_5005_K5_id
PYMYPHUHKUWMLA-VPENINKCSA-N	PYMYPHUHKUWMLA	O=CC(O)C(O)C(O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)CO	DL-Xylose	['DL-Xylose', '58-86-6', 'aldehydo-D-xylose', '(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal', '25990-60-7', '(D)-XYLOSE', '(+)-Xylose', 'D-xylo-pentose', 'Xylose (VAN)', '41247-05-6', 'Xylose, D-', 'A1TA934AKO', 'CHEBI:15936', '(+-)-Xylose', 'MFCD00151475', 'D-(+)-Xylose;(+)-Xylose;Wood sugar', '()-Xylos', 'D-Xylose,(S)', 'XYLOSE [VANDF]', 'XYLOSE [HSDB]', 'XYLOSE [INCI]', 'XYLOSE [WHO-DD]', 'XYLOSE [MI]', 'DL-Xylose, >=99%', 'SCHEMBL15776', 'XYLOSE [ORANGE BOOK]', 'GTPL4724', 'CHEMBL1236821', 'Pharmakon1600-01300048', 'HY-N0537', '( inverted exclamation markA)-Xylos', '( inverted exclamation markA)-Xylose', 'MFCD00198055', 'NSC760130', 's2124', 'AKOS015893065', 'AM83959', 'CCG-231055', 'CS-4824', 'D-Xylose 1000 microg/mL in Methanol', 'DB09419', 'DS-7921', 'NSC-760130', '(2R,3S,4R)-2,3,4,5-tetrahydroxypentana', 'NS00071570', 'SW220286-1', 'X0019', 'X0020', '(2R,4R,5R)-tetrahydropyran-2,3,4,5-tetrol', 'C74347', 'EN300-107152', 'X-7910', 'X-7950', 'AB00375890_02', 'A832048', 'SR-05000002382', 'D-xylose (open structure, complete stereochemistry)', 'J-520430', 'SR-05000002382-1', 'W-202083', 'Q27077130', 'Z1255438834', '141492-19-5', '25702-75-4', 'Xylose', 'DL-Xylose', 'Xylose', '58-86-6']	150.052823	-2.7397000000000005	missing	mcedrug	pluskal_fda_drugs_5005_K6_id
LUZRJRNZXALNLM-JGRZULCMSA-N	LUZRJRNZXALNLM	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21	dihydroergotamine	"['dihydroergotamine', '9,10-Dihydroergotamine', '511-12-6', 'Levadex', 'Dehydroergotamine', 'Dihidroergotamina', 'Dihydroergotaminum', 'Neomigran', 'Diidroergotamina', 'Dihydroergotaminum [INN-Latin]', 'Dihidroergotamina [INN-Spanish]', 'MAP0004', 'Ergotamine, 9,10-dihydro-', 'MAP-0004', 'EINECS 208-123-3', 'Agit', 'UNII-436O5HM03C', 'BRN 5720196', 'CHEBI:4562', 'DTXSID6045614', '436O5HM03C', 'Dihydroergotamine (INN)', 'Dihydroergotamine [INN]', 'MAP 0004', 'CHEMBL1732', 'DTXCID4025614', ""5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman"", ""9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione"", 'NCGC00017400-05', 'Diidroergotamina [DCIT]', ""(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman"", ""Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)-"", 'Dihydroergotaminum (INN-Latin)', 'Dihidroergotamina (INN-Spanish)', 'DIHYDROERGOTAMINE (MART.)', 'DIHYDROERGOTAMINE [MART.]', '9,10-dihydro-ergotamine', 'DHE', 'Neomigran (TN)', '(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide', '(6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide', '(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', 'CAS-511-12-6', 'Dihydroergotamine [INN:BAN]', 'Dihydroergotamin', 'NCGC00017400-10', '(2R,4R,7R)-N-((1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),9,12,14-tetraene-4-carboxamide', '(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide', 'Spectrum_001057', 'Spectrum2_001188', 'Spectrum3_000395', 'Spectrum4_000958', 'Spectrum5_000905', 'Lopac0_000357', 'SCHEMBL44931', 'BSPBio_002209', 'GTPL121', 'KBioGR_001576', 'KBioSS_001537', 'BIDD:GT0120', 'DIHYDROERGOTAMINE [MI]', 'DivK1c_000592', 'SPBio_001235', 'DIHYDROERGOTAMINE [VANDF]', 'KBio1_000592', 'KBio2_001537', 'KBio2_004105', 'KBio2_006673', 'KBio3_001429', 'N02CA01', 'LUZRJRNZXALNLM-JGRZULCMSA-N', 'NINDS_000592', 'DIHYDROERGOTAMINE [WHO-DD]', '7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide', 'Tox21_110821', 'BDBM50295557', 'Tox21_110821_1', 'CCG-204452', 'DB00320', 'SDCCGSBI-0050345.P005', 'IDI1_000592', 'NCGC00017400-06', 'NCGC00017400-07', 'NCGC00017400-08', 'SBI-0050345.P004', 'C07798', 'D07837', 'AB00053458_03', 'EN300-26508628', 'Q421336', 'BRD-K72166146-066-02-1', 'BRD-K72166146-066-03-9', 'CODERGOCRINE MESILATE IMPURITY D [EP IMPURITY]', ""(10alpha)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman"", '(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide', ""(5'alpha,10alpha)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione"", ""(5alpha,5'beta,10alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman"", '(6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide', '2GM', '7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide', 'Dihydroergotamine mesylate', 'Dihydergot', 'Dihydroergotamine methanesulfonate', 'Migranal', '6190-39-2', 'Dihytamine', 'Dihydroergotamine mesilate', 'DHE-45', 'DETMS', 'Dihydroergotamine monomethanesulfonate', '9,10-Dihydroergotamine mesylate', 'D.H.E. 45', 'UNII-81AXN7R2QT', 'Dihydroergotamine (mesylate)', 'EINECS 228-235-6', '81AXN7R2QT', 'MT 300', 'NSC-759848', 'CHEBI:59756', 'Ergotamine, 9,10-dihydro-, monomethanesulfonate (salt)', 'DTXSID00904615', 'Dihydroergotamine mesylate [USAN:USP]', 'NSC 759848', '9,10-dihydroergotamine methanesulfonate', 'DIHYDROERGOTAMINE METHANE SULFONATE', 'DIHYDROERGOTAMINE MONOMETHANESULPHONATE', 'EMBOLEX COMPONENT DIHYDROERGOTAMINE MESYLATE', ""Ergotoman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, monomethanesulfonate (salt)"", 'DIHYDROERGOTAMINE MESYLATE COMPONENT OF EMBOLEX', 'Dihydroergotamine mesylate (USAN:USP)', ""(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman mesylate"", ""(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate"", '(2r,4r,7r)-n-[(1s,2s,4r,7s)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide; methanesulfonic acid', 'DIHYDROERGOTAMINE MESILATE (MART.)', 'DIHYDROERGOTAMINE MESILATE [MART.]', 'DIHYDROERGOTAMINE MESYLATE (USP-RS)', 'DIHYDROERGOTAMINE MESYLATE [USP-RS]', 'Dihydro Ergotamine Mesylate', 'DIHYDROERGOTAMINE MESILATE (EP IMPURITY)', 'DIHYDROERGOTAMINE MESILATE [EP IMPURITY]', 'DIHYDROERGOTAMINE MESILATE (EP MONOGRAPH)', 'DIHYDROERGOTAMINE MESILATE [EP MONOGRAPH]', 'Dihydroergotamine mesylate [USAN]', 'DIHYDROERGOTAMINE MESYLATE (USP MONOGRAPH)', 'DIHYDROERGOTAMINE MESYLATE [USP MONOGRAPH]', 'SR-01000075382', 'Mesylate, Dihydroergotamine', 'Dromelate', 'Trudhesa', 'Methanesulfonate, Dihydroergotamine', 'ST056346', 'SCHEMBL40843', 'SPECTRUM1500248', 'Dihydroergotamine Mesylate Nasal', 'CHEMBL1200517', 'Dihydroergotamine mesylate (USP)', 'HMS501N14', 'HY-B0670A', 'C33H37N5O5.CH3SO3H', 'DTXCID401333741', 'HMS1920G16', 'HMS2094K05', 'HMS3261G15', 'HMS3411O09', 'HMS3675O09', 'Pharmakon1600-01500248', 'Dihydroergotamine mesilate (JP17)', 'Tox21_500357', '1ST11199S', 'CCG-39548', 'HB1612', 'NSC759848', 'AKOS024282478', 'LP00357', ""9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione mesylate"", 'DIHYDROERGOTAMINE MESILATE [JAN]', 'NCGC00261042-01', 'DIHYDROERGOTAMINE MESYLATE [VANDF]', 'DIHYDROERGOTAMINE MESILATE [WHO-DD]', 'EU-0100357', 'DIHYDROERGOTAMINE METHANESULFONATE [MI]', 'D 2763', 'D02211', 'DIHYDROERGOTAMINE MESYLATE [ORANGE BOOK]', 'EN300-731368', 'A937281', 'SR-01000597746', 'SR-01000075382-1', 'SR-01000075382-3', 'SR-01000597746-1', 'Q27126884', 'Z2939838603', ""9,10-Dihydro-12'-hydroxy-2'-methyl-5'- (phenylmethyl)ergotaman-3',6',18-trione mesylate"", '(6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide methanesulfonate (salt)', ""ERGOTOMAN-3',6',18-TRIONE,9,10-DIHYDRO-12'-HYDROXY-2'-METHYL-5'-(PHENYLMETHYL)-, (5'.ALPHA.)-, MONOMETHANESULFONATE (SALT)"", ""ERGOTOMAN-3',6',18-TRIONE,9,10-DIHYDRO-12'-HYDROXY-2'-METHYL-5'-(PHENYLMETHYL)-, (5'.ALPHA.)-, MONOMETHANESULPHONATE (SALT)"", ""ERGOTOMAN-3',6',18-TRIONE,9,10-DIHYDRO-12'-HYDROXY-2'-METHYL-5'-(PHENYLMETHYL)-, (5'alpha)-, MONOMETHANESULPHONATE (SALT)"", ""Ergotoman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-,(5'alpha)-, monomethanesulfonate(salt)"", 'dihydroergotamine', 'Dihydroergotamine (mesylate)', '6190-39-2']"	583.279469	1.4885500000000031	both	mcedrug	pluskal_fda_drugs_5005_K6_id
HVFLCNVBZFFHBT-ZKDACBOMSA-O	HVFLCNVBZFFHBT	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	cefepime	['cefepime', 'CHEBI:59349', 'cefepime(1+)', 'cefepime conjugate acid', 'Prestwick3_001118', 'BSPBio_001256', 'BPBio1_001381', 'CHEMBL388266', 'SCHEMBL12882206', 'DTXSID80872404', 'NCGC00017147-02', 'NCGC00017147-08', 'PD132809', 'AB00514683', '1-{[(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidin-1-ium', '1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium', '7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid', 'Maxipime', 'Cefepima', '88040-23-7', 'Cefepimum', 'Cefepimum [Latin]', 'Cefepima [Spanish]', 'CFPM', 'BMY-28142', 'UNII-807PW4VQE3', 'Axepim', '807PW4VQE3', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'VNRX-5022', 'J01DE01', 'CHEBI:478164', '1-(((6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-methylpyrrolidinium hydroxide, inner salt, 7(sup 2)-(Z)-(O-methyloxime)', 'DTXSID70873208', 'Cefepimum (Latin)', 'BMY 28142', 'Renapime', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1-methylpyrrolidinium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'cefepim', '7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylate', 'Cefepime (USAN/INN)', 'Cefepime [USAN:INN:BAN]', '(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-((1-methylpyrrolidinium-1-yl)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '7beta-((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido)-3-((1-methylpyrrolidinium-1-yl)methyl)-3,4-didehydrocepham-4-carboxylate', 'Cefepime, Antibiotic for Culture Media Use Only', 'CEFEPIME [USAN]', 'Anticefepime (>90%)', 'CEFEPIME [INN]', 'CEFEPIME [MI]', 'CEFEPIME [VANDF]', 'CEFEPIME [WHO-DD]', 'CHEMBL186', 'SCHEMBL65720', 'Pyrrolidinium, 1-((7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-methyl-, hydroxide, inner salt, (6R-(6alpha,7beta(Z)))-', 'DTXCID20820707', 'J01DA24', 'BCPP000292', 'HMS2089M18', 'HY-B0692', 'BDBM50350470', 'AKOS015850865', 'AKOS016014147', 'BCP9000504', 'DB01413', 'AS-76125', 'CS-0009590', 'C-2468', 'C08111', 'D02376', 'AB01275446-01', 'Q27294816', '1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidin-1-ium', 'PYRROLIDINIUM, 1-((7-(((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-3-YL)METHYL)-1-METHYL-, HYDROXIDE, INNER SALT, (6R-(6.ALPHA.,7.BETA.(Z)))-', 'cefepime', 'Cefepime', '88040-23-7']	481.132236	-0.3805199999999974	positive	mcedrug	pluskal_fda_drugs_5005_K6_id
GWOFUCIGLDBNKM-UHFFFAOYSA-N	GWOFUCIGLDBNKM	O=C(OCC(O)CO)c1ccccc1Nc1c2ccc(Cl)cc2ncc1	O=C(OCC(O)CO)c1ccccc1Nc1c2ccc(Cl)cc2ncc1	glafenine	"['glafenine', '3820-67-5', 'Glafenin', 'Glaphenine', 'Glycerylaminophenaquine', 'Glaphenin', 'Glicafan', 'Glifanan', 'Glifan', 'Glafenina', '2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoate', 'Glafeninum', '2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilate', '2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate', 'R 1707', 'CHEBI:31653', '4-((2-Carboxyphenyl)amino)-7-chloroquinoline alpha-monoglyceride', ""4-(2'-beta,gamma-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline"", 'Dolomate', 'Glifanar', 'Privadol', 'NSC-757808', '46HL4I09AH', 'R-1707', 'Alicidon', '1-GLYCERYL N-[7-CHLORO-4-QUINOLYL]ANTHRANILATE HYDROCHLORIDE', 'Adalgur [French]', 'Adalgur', '1-Glyceryl N-(7-chloro-4-quinolyl)anthranilate', '2,3-Dihydroxypropyl 2-(((7-chloroquinolin-4-yl)amino)benzoate', 'Glafeninum [INN-Latin]', 'Glafenina [INN-Spanish]', 'Glafenine [INN:DCF:JAN]', 'EINECS 223-315-7', 'BRN 0497124', 'UNII-46HL4I09AH', 'Benzoic acid, 2-((7-chloro-4-quinolinyl)amino)-, 2,3-dihydroxypropyl ester', 'Spectrum_001212', 'Glafenine (JAN/INN)', 'GLAFENINE [INN]', 'GLAFENINE [JAN]', 'GLAFENINE [MI]', 'Prestwick0_000293', 'Prestwick1_000293', 'Prestwick2_000293', 'Prestwick3_000293', 'Spectrum2_001383', 'Spectrum3_001422', 'Spectrum4_000830', 'Spectrum5_001564', 'Anthranilic acid, N-(7-chloro-4-quinolyl)-, 2,3-dihydroxypropyl ester', 'Epitope ID:131799', 'GLAFENINE [MART.]', 'GLAFENINE [WHO-DD]', ""4-(2'-(beta,gamma-Dihydroxypropoxycarbonyl)phenylamino)-7-chloroquinoleine [French]"", 'Oprea1_338301', 'SCHEMBL24246', 'BSPBio_000226', 'BSPBio_003124', 'KBioGR_001379', 'KBioSS_001692', 'DivK1c_000295', 'Glafenine, analytical standard', 'SPECTRUM1500996', 'SPBio_001366', 'SPBio_002445', 'BPBio1_000250', 'CHEMBL146095', 'DTXSID1048546', 'BCBcMAP01_000138', 'HMS500O17', 'KBio1_000295', 'KBio2_001692', 'KBio2_004260', 'KBio2_006828', 'KBio3_002344', 'GWOFUCIGLDBNKM-UHFFFAOYSA-N', 'NINDS_000295', 'HMS1921O18', 'Pharmakon1600-01500996', 'HY-B1153', 'BDBM50103508', 'CCG-39001', 'NSC757808', ""4-(2'-(beta,gamma-Dihydroxypropoxycarbonyl)phenylamino)-7-chloroquinoleine"", 'AKOS016012374', 'CS-4757', 'FS-6628', 'NSC 757808', 'SB17236', 'IDI1_000295', 'SMP1_000140', 'NCGC00094881-01', 'NCGC00094881-02', 'NCGC00094881-03', 'NCGC00094881-04', 'SBI-0051624.P002', 'AB00052189', 'FT-0668976', 'NS00008803', 'UNM000003519201', 'D01351', 'D86844', 'AB00052189_08', 'AB00052189_09', 'Q5566483', 'SR-01000473478-4', 'BRD-A38076815-003-03-8', '2,3-Dihydroxypropyl 2-[(7-chloro-4-quinolinyl)amino]benzoate', '2,3-Dihydroxypropyl2-(((7-chloroquinolin-4-yl)amino)benzoate', 'glafenine', 'Glafenine', '3820-67-5']"	372.087685	1.89745	both	mcedrug	pluskal_fda_drugs_5005_K6_id
WAAPEIZFCHNLKK-UFBFGSQYSA-N	WAAPEIZFCHNLKK	NC(=O)C1CC2(NC(=O)NC2=O)c2c(ccc(F)c2)O1	NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2c(ccc(F)c2)O1	Fidarestat	"['Fidarestat', '136087-85-9', 'Aldos', 'Snk 860', 'SNK-860', 'Fidarestat [INN]', 'CHEMBL84446', ""(2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE"", 'DTXSID4046654', '8SH8T1164U', ""(+)-(2S,4S)-6-Fluoro-2',5'-dioxospiro(chroman-4,4'-imidazolidine)-2-carboxamide"", ""(2S,4S)-6-fluoro-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-2-carboxamide"", 'FID', ""(2S,4S)-6-fluoro-2',5'-dioxospiro[chromane-4,4'-imidazolidine]-2-carboxamide"", 'SK 860', 'Aldos (TN)', 'Fidarestat (JAN/INN)', 'UNII-8SH8T1164U', 'SNK860', 'NCGC00167477-01', '(S,S)-fidarestat', ""(2S,4S)-6-Fluoro-2',5'-dioxospiro(3,4-dihydro-2H-1-benzopyran-4,4'-imidazolidine)-2-carboxamide"", 'FIDARESTAT [MI]', 'FIDARESTAT [JAN]', 'SCHEMBL48827', ""Spiro(4H-1-benzopyran-4,4'-imidazolidine)-2-carboxamide, 6-fluoro-2,3-dihydro-2',5'-dioxo-, (2S-cis)-"", 'DTXCID2026654', 'BDBM16512', 'BCP07501', 'Tox21_112481', 'AKOS016011245', 'DB02021', ""(2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide"", 'AS-84120', 'BS160360', ""Spiro(4H-1-benzopyran-4,4'-imidazolidine)-2-carboxamide, 2,3-dihydro-2',5'-dioxo-6-fluoro-, (2S-cis)-"", ""Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2-carboxamide,6-fluoro-2,3-dihydro-2',5'-dioxo-, (2S,4S)-"", 'HY-105185', 'CAS-136087-85-9', 'CS-0025231', 'NS00069198', 'D01842', 'D86149', 'J-521366', 'Q15633938', ""((2S,4S)-6-fluoro-2',5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide"", ""(2S,4S)-6-fluoro-2'',5''-dioxo-2,3-dihydrospiro[1-benzopyran-4,4''-imidazolidine]-2-carboxamide"", 'Fidarestat', 'Fidarestat', '136087-85-9']"	279.065534	-1.0203199999999992	negative	mcedrug	pluskal_fda_drugs_5005_K6_id
RCUDFXMNPQNBDU-VOTSOKGWSA-N	RCUDFXMNPQNBDU	COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC	COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC	Cinepazide	['Cinepazide', '23887-46-9', 'Cinepazide free base', '88197-48-2', 'MD 67350 FREE BASE', 'MD-67350 FREE BASE', '67Y4P5C84X', '23887-46-9 (free base)', 'MD 67350 [AS MALEATE]', '(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', '2-Propen-1-one, 1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-, (2E)-', '2-Propen-1-one,1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-', 'Cinepazida', 'Cinepazidum', '1-((1-Pyrrolidinylcarbonyl)methyl)-4-(3,4,5-trimethoxycinnamoyl)piperazine', '1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', 'NCGC00181123-01', 'Cinepazidum [INN-Latin]', 'Cinepazida [INN-Spanish]', 'Cinepazide [INN:BAN:DCF]', 'UNII-67Y4P5C84X', '(E)-1-(4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one', 'EINECS 245-928-9', 'BRN 0903854', 'CINEPAZIDE [MI]', 'CINEPAZIDE [INN]', 'CINEPAZIDE [WHO-DD]', 'SCHEMBL34092', 'MLS006010093', 'CHEMBL1874750', 'CHEBI:135676', 'RCUDFXMNPQNBDU-VOTSOKGWSA-N', 'DTXSID901112229', 'HY-66010A', 'MFCD00868266', 'AKOS025149472', 'DB12123', 'Piperazine, 1-((1-pyrrolidinylcarbonyl)methyl)-4-(3,4,5-trimethoxycinnamoyl)-', 'NCGC00181123-02', 'NCGC00181123-04', 'AS-13346', 'Piperazine, 1-(2-oxo-2-(1-pyrrolidinyl)ethyl)-4-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-', 'SMR004701237', 'AB01565811_02', 'EN300-1212497', 'A924165', 'J-015259', 'Q5120864', 'Z82971773', '1-[(1-Pyrrolidinylcarbonyl)methyl]-4-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]piperazine', 'Cinepazide (Maleate)', '26328-04-1', 'Cinepazide', 'Cinepazide (Maleate)', '26328-04-1']	417.226371	0.050260000000003	positive	mcedrug	pluskal_fda_drugs_5005_K6_id
WSEQXVZVJXJVFP-FQEVSTJZSA-N	WSEQXVZVJXJVFP	CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2	CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2	Escitalopram	['Escitalopram', '128196-01-0', '(S)-Citalopram', 'S(+)-Citalopram', 'Seroplex', 'S-(+)-Citalopram', '(+)-Citalopram', 'Esertia', 'Cipralex', 'Escitalopram [INN]', 'Esitol', 'escitalopramum', '(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile', 'UNII-4O4S742ANY', 'Escitalopram (INN)', '4O4S742ANY', 'CHEBI:36791', 'CHEMBL1508', '(+)-(S)-1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile', '(s)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile', 'LU-26-054', 'DTXSID8048440', 'HSDB 8410', '(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile', '5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-', '5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-', 'ESCITALOPRAM (EP MONOGRAPH)', 'ESCITALOPRAM [EP MONOGRAPH]', 'S-(+)-1-(3-(DIMETHYLAMINO)PROPYL)-1-(P-FLUOROPHENYL)-5-PHTHALANCARBONITRILE', 'S-(+)-5-ISOBENZOFURANCARBONITRILE, 1-(3-(DIMETHYLAMINO)PROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-', 'Esertia (TN)', 'Escitalopram [INN:BAN]', '(1S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile', '68P', 'PS28 - Escitalopram', 'Spectrum_001401', 'Tocris-1427', 'Spectrum2_000551', 'Spectrum3_001062', 'Spectrum4_001212', 'Spectrum5_001693', 'ESCITALOPRAM [MI]', 'Lopac-C-7861', '(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile', 'ESCITALOPRAM [VANDF]', 'BIDD:PXR0135', 'SCHEMBL34948', 'BSPBio_002644', 'KBioGR_001644', 'KBioSS_001881', 'ESCITALOPRAM [WHO-DD]', 'SPBio_000621', '(S)-(+)-CITALOPRAM', 'GTPL7177', 'DTXCID4028414', 'KBio2_001881', 'KBio2_004449', 'KBio2_007017', 'KBio3_001864', 'N06AB10', 'WSEQXVZVJXJVFP-FQEVSTJZSA-N', 'HMS2089O08', '(S)-Citalopram;S-(+)-Citalopram', 'BCP12154', 'BDBM50302225', 'AKOS017343470', '2-METHOXYETHYLP-TOLUENESULFONATE', 'AC-1594', 'AC-4508', 'CS-2053', 'DB01175', 'SB17453', '(1r)-1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-3h-isobenzofuran-5-carbonitrile', 'MRF-0000226', 'NCGC00015267-01', 'NCGC00015267-02', 'NCGC00015267-03', 'NCGC00015267-06', 'NCGC00025160-01', 'NCGC00178555-01', 'NCGC00178555-07', 'NCGC00178555-14', 'HY-14258', 'NS00068032', 'D07913', 'I10299', 'AB00698374-07', 'AB00698374-09', 'AB00698374_10', 'A805793', 'EN300-18530974', 'Q423757', 'J-005570', 'BRD-K70301876-034-02-0', '(s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5 carbonitrile', '(S)-(+)-1-[3-(dimethylamino) propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuran carbonitrile', '(S)-(+)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuran carbonitrile', 'Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-', 'Escitalopram oxalate', '219861-08-2', 'Lexapro', '(S)-Citalopram Oxalate', 'Escitalopram (oxalate)', '(S)-(+)Citalopram oxalate', 'Escitalopram (as oxalate)', 'Lu 26-054-0', 'Citalopram oxalate, (s)-', '5U85DBW7LO', 'NSC-758934', '(S)-(+)-Citalopram Oxalate', 'DTXSID1046003', 'UNII-5U85DBW7LO', 'LU-26-054-O', 'Lu-26-054-0', '(S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate', 'DTXCID9026003', 'S-(+)-1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile oxalate', 'NSC 758934', 'S-(+)-5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, oxalate', 'NCGC00095903-01', '(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid', '5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-, ethanedioate (1:1)', 'Escitalopram oxalate (USAN:USP)', 'Escitalopram oxalate [USAN:USP]', 'ESCITALOPRAM OXALATE (MART.)', 'ESCITALOPRAM OXALATE [MART.]', 'ESCITALOPRAM OXALATE (USP-RS)', 'ESCITALOPRAM OXALATE [USP-RS]', 'ESCITALOPRAM OXALATE (EP MONOGRAPH)', 'ESCITALOPRAM OXALATE [EP MONOGRAPH]', 'ESCITALOPRAM OXALATE (USP MONOGRAPH)', 'ESCITALOPRAM OXALATE [USP MONOGRAPH]', 'CAS-219861-08-2', 'Escitalopram oxalate [USAN]', 'Escitslopram', 'Gaudium', 'Entact', 'MFCD06407826', 'Escitalopram Oral', '(S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Oxalate', 'Escitalopram Oxalate; (S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile Ethanedioate; (+)-(S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Oxalate', 'Lexapro (TN)', 'Escitalopram Oral Solution', 'SCHEMBL35123', 'MLS001401408', 'SPECTRUM1505216', '(+)-(S)-Citalopram oxalate', 'MLD-55', '(S)-Citalopram oxalate- Bio-X', 'CHEMBL1200322', 'Escitalopram oxalate (JAN/USP)', 'ESCITALOPRAM OXALATE [MI]', 'C20H21FN2O.C2H2O4', 'ESCITALOPRAM OXALATE [JAN]', 'HMS2051D11', 'HMS2231M16', 'HMS3370I17', 'HMS3393D11', 'HMS3713D16', 'Pharmakon1600-01505216', 'BCP05686', 'ESCITALOPRAM OXALATE [VANDF]', 'Tox21_111535', 'CCG-39559', 'HB1804', 'HY-14258A', 'NSC758934', 'ESCITALOPRAM OXALATE [WHO-DD]', 'AKOS016340275', 'Tox21_111535_1', 'AC-6770', 'CS-2054', 'KS-1263', 'NC00194', 'SB17454', 'NCGC00178555-02', 'BC164423', 'ESCITALOPRAM OXALATE [ORANGE BOOK]', 'SMR000469191', 'E0958', 'D02567', 'Escitalopram oxalate, >=98% (HPLC), powder', 'A852070', 'SR-01000763053', 'SR-01000763053-3', 'Q27262882', 'Z3235136057', 'Escitalopram oxalate, EuropePharmacopoeia (EP) Reference Standard', 'Escitalopram oxalate, United States Pharmacopeia (USP) Reference Standard', 'Escitalopram for system suitability, EuropePharmacopoeia (EP) Reference Standard', 'Escitalopram Oxalate, Pharmaceutical Secondary Standard; Certified Reference Material', '(+)-(S)-1-[3-(Dimethylamino)propyl] -1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancar bonitrile oxalate', '(+)-(S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile oxalate', '(1S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile monooxalate', '1-[3-(DIMETHYLAMINO)PROPYL]-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-5-ISOBENZOFURAN-CARBONITRILE OXALATE', '5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-,(1S)-, ethanedioate(1:1)', '5-Isobenzofurancarbonitrile,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-,ethanedioate (1:1)', 'Escitalopram', 'Escitalopram (oxalate)', '219861-08-2']	324.163792	3.594140000000002	positive	mcedrug	pluskal_fda_drugs_5005_K6_id
XEAQIWGXBXCYFX-GUOLPTJISA-N	XEAQIWGXBXCYFX	COC1=CC(=O)OC(C=Cc2ccccc2)C1	COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1	Kawain	['Kawain', 'kavain', '500-64-1', '(+)-Kavain', 'Gonosan', 'L-KAWAIN', '(R)-(+)-Kavain', 'Kavain, dl-', 'Kawaih', 'D-Kawain', 'DTXSID5033595', 'W1ES06373M', 'NSC 112162', 'NSC-112162', '(+)-KAWAIN', 'CHEBI:6117', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-, (+)-', 'DTXCID3013595', '(R)-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one', '(R,E)-4-methoxy-6-styryl-5,6-dihydro-2H-pyran-2-one', 'KAWAIN (USP-RS)', 'KAWAIN [USP-RS]', 'Cavain', '2H-PYRAN-2-ONE, 5,6-DIHYDRO-4-METHOXY-6-STYRYL-, (R)-', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, (R-(E))-', '2H-PYRAN-2-ONE, 5,6-DIHYDRO-4-METHOXY-6-((1E)-2-PHENYLETHENYL)-, (6R)-', 'kavaine', 'UNII-W1ES06373M', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]-', 'Kavaform (TN)', 'CAS-500-64-1', 'EINECS 207-907-2', '2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-', 'KAWAIN [WHO-DD]', 'Prestwick2_000207', 'Prestwick3_000207', 'KAWAIN [MI]', 'BSPBio_000193', 'MLS002154236', 'SCHEMBL515202', 'BPBio1_000213', 'CHEMBL578607', '2,6-Heptadienoic acid, 5-hydroxy-3-methoxy-7-phenyl-, delta-lactone', 'CHEBI:92164', '4-Methoxy-6-(beta-phenylvinyl)-5,6-dihydro-alpha-pyrone', 'HMS1568J15', 'HMS2095J15', 'HMS2230N15', 'HMS3887G03', '5-Hydroxy-3-methoxy-7-phenyl-2,6-heptadienoic acid gamma-lactone', 'HY-B1671', 'Tox21_200907', 'NSC112162', 's9409', 'AKOS030631732', 'CCG-266792', 'NCGC00091905-01', 'NCGC00091905-02', 'NCGC00091905-03', 'NCGC00091905-05', 'NCGC00258461-01', 'AC-35093', 'MS-23309', 'SMR001233508', 'AB00513818', 'CS-0013634', 'NS00080159', 'C09947', 'D08096', 'Q-100559', 'Q3194310', 'BRD-K09497549-001-03-6', '2H-Pyran-2-one,6-dihydro-4-methoxy-6-styryl-, (+)-', '2H-Pyran-2-one,6-dihydro-4-methoxy-6-styryl-, (R)-', '(2R)-4-methoxy-2-[(E)-styryl]-2,3-dihydropyran-6-one', '(R-(E))-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one', '(6R)-4-methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one', '2H-Pyran-2-one,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]-', 'Kawain', '(+)-Kavain', '500-64-1']	230.094294	2.4908900000000003	positive	mcedrug	pluskal_fda_drugs_5005_K6_id
DKNWSYNQZKUICI-UHFFFAOYSA-N	DKNWSYNQZKUICI	NC12CC3CC(CC(C3)C1)C2	NC12CC3CC(CC(C3)C1)C2	amantadine	['amantadine', '1-Adamantanamine', '768-94-5', 'adamantan-1-amine', '1-Adamantylamine', '1-Aminoadamantane', 'Adamantanamine', 'Adamantylamine', 'Aminoadamantane', 'Amantidine', 'Pk-merz', 'Adamantamine', 'Symadine', '1-Adamantamine', 'Amantadina', 'Amantadinum', 'adamantan-1-ylamine', 'Gocovri', 'Amantadinum [INN-Latin]', 'Amantadina [INN-Spanish]', '1-Aminotricyclo(3.3.1.1(sup 3,7))decane', 'NSC 341865', 'HSDB 3202', 'TCMDC-125869', '1-adamantaneamine', 'Tricyclo(3.3.1.1(3,7))-decan-1-amine', 'EINECS 212-201-2', 'UNII-BF4C9Z1J53', 'MFCD00074732', 'Amantadine (INN)', 'Tricyclo(3.3.1.1(sup 3.7))decan-1-amine', 'NSC-341865', 'BRN 2204333', 'BF4C9Z1J53', 'CHEBI:2618', 'Tricyclo(3.3.1.13,7)decan-1-amine', 'DTXSID8022117', '1 Aminoadamantane', 'Tricyclo[3.3.1.1(3,7)]decan-1-amine', 'Tricyclo(3.3.1.1(sup 3,7))decan-1-amine', 'CHEMBL660', '1-AMINOADAMANTANE-D15', 'DTXCID502117', 'EC 212-201-2', 'NSC341865', '(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]decan-1-Amine', '768-94-5 (FREE BASE)', 'NCGC00015036-03', 'Tricyclo[3.3.1.13,7]decan-1-amine', 'Tricyclo[3.3.1.13,7]decane-1-amine', 'AMANTADINE [INN]', 'Amantadine Base', 'tricyclo[3.3.1.1(3,7)]decan-1-ylamine', 'tricyclo[3.3.1.1(3,7)]decane-1-amine', 'Amantadinum (INN-Latin)', 'Amantadina (INN-Spanish)', 'Amantadine [INN:BAN]', 'AMANTADINE (MART.)', 'AMANTADINE [MART.]', 'Amant', 'CAS-768-94-5', 'tricyclo(3.3.1.1(3,7))decan-1-amine', 'tricyclo(3.3.1.1(3,7))decane-1-amine', 'tricyclo(3.3.1.1(3,7))decan-1-ylamine', '40933-03-7', 'tricyclo[3.3.1.1~3,7~]decan-1-amine', 'ADAMANTANE,1-AMINO', 'adamantaneamine', 'adamantyl amine', 'AmantadineHCl', '1-admantaneamine', '1-Amantadine', '1-adamantanylamine', '1-adamantyl amine', 'Adamant-1-ylamine', '1-amino-adamantane', 'adamantane-1-amine', 'Mantadine (Salt/Mix)', 'Symmetrel (Salt/Mix)', '1-AMINOTRICYCLO', 'Spectrum_000030', 'AMANTADINE [MI]', 'Tricyclo[3.3.1.1^3,7]decan-1-amine', 'Prestwick0_000407', 'Prestwick1_000407', 'Prestwick2_000407', 'Prestwick3_000407', 'Spectrum2_000081', 'Spectrum3_000291', 'Spectrum4_000134', 'Spectrum5_000772', '1-Adamantylamine, 97%', 'AMANTADINE [HSDB]', 'Lopac-A-1260', 'Tricyclo[3.3.1.1(sup3,7)]decan-1-amine', 'AMANTADINE [VANDF]', 'SCHEMBL4098', 'AMANTADINE [WHO-DD]', 'NCIOpen2_001059', 'Lopac0_000004', 'Oprea1_248648', 'BSPBio_000334', 'BSPBio_001570', 'BSPBio_001822', 'KBioGR_000548', 'KBioSS_000390', 'BIDD:GT0757', 'DivK1c_000815', 'Exp-105-1 (Salt/Mix)', 'SPBio_000002', 'SPBio_002273', 'BPBio1_000368', 'GTPL4128', 'SCHEMBL2619248', 'SCHEMBL15672299', 'SCHEMBL20409394', 'SCHEMBL21309814', 'SCHEMBL21310017', 'SCHEMBL23419027', 'KBio1_000815', 'KBio2_000390', 'KBio2_002958', 'KBio2_005526', 'KBio3_001322', 'NINDS_000815', '(3R,5S,7s)-Adamantan-1-amine', '1-Adamantamine(1-Aminoadamantane)', 'HMS1791O12', 'HMS1989O12', 'HMS3604O07', 'HMS3887I19', 'BCP09869', 'HY-B0402', 'STR04703', 'Tox21_110068', 'BDBM50033369', 's5499', 'AKOS000113994', 'AKOS000119324', 'AKOS007930692', 'AKOS015935124', 'Tox21_110068_1', 'CCG-204100', 'CS-W008656', 'DB00915', 'SDCCGSBI-0049993.P005', 'IDI1_000815', 'NCGC00015036-01', 'NCGC00015036-02', 'NCGC00015036-04', 'NCGC00015036-05', 'NCGC00015036-06', 'NCGC00015036-07', 'NCGC00015036-08', 'NCGC00015036-09', 'NCGC00015036-11', 'NCGC00015036-13', 'NCGC00015036-24', 'NCGC00162039-01', 'NCGC00162039-02', 'NCGC00162039-03', 'NCGC00162039-04', 'NCGC00179597-01', '1ST10021', 'AC-25879', 'ADS-5102, EXP 105-1', 'AS-14215', 'BP-13040', 'SY017655', '1-Adamantanamine (purified by sublimation)', 'SBI-0049993.P004', 'WLN: L66 B6 A B- C 1B ITJ BZ', 'AB00514655', 'FT-0607338', 'NS00007702', 'EN300-33893', 'C06818', 'D07441', 'AB00053414-14', 'AB00053414-16', 'AB00053414_17', 'AB00053414_18', 'AB01275427-01', 'A838887', 'AE-641/01634060', 'L000868', 'Q409761', 'J-650234', 'W-104338', 'BRD-K70330367-003-01-2', 'BRD-K70330367-003-03-8', 'Q27453436', 'F0001-1962', 'InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H', 'amantadine', 'Amantadine', '768-94-5']	151.1361	1.9139	positive	mcedrug	pluskal_fda_drugs_5005_K7_id
LOUPRKONTZGTKE-WZBLMQSHSA-N	LOUPRKONTZGTKE	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1c2cc(OC)ccc2ncc1	Quinine	"['Quinine', '130-95-0', 'Chinin', 'Chinine', '(-)-Quinine', ""6'-Methoxycinchonidine"", '(8S,9R)-Quinine', 'Quinine anhydrous', '(R)-(-)-quinine', 'chininum', 'quinina', 'Qualaquin', 'Quinine, Anhydrous', '6-Methoxycinchonine', 'Rezquin', 'Chininum purum', 'quinine bisulphate', 'Quinoline alkaloid', ""(8S,9R)-6'-Methoxycinchonan-9-ol"", 'quinine sulfate', ""Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-"", 'CHEBI:15854', ""(8-alpha,9R)-6'-Methoxycinchonan-9-ol"", 'UNII-A7V27PHC7A', 'A7V27PHC7A', 'Aflukin', 'NSC 192949', 'CCRIS 5755', 'Coco-Quinine', '(R)-(-)-Quinine, 6-methoxycinchonidine', 'DTXSID0044280', 'HSDB 2501', 'EINECS 205-003-2', 'MFCD00198096', 'NSC-192949', 'Quinine sulphate', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol', 'WR297608', ""(9R)-6'-methoxy-8alpha-cinchonan-9-ol"", '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 6'-methoxy-"", ""6'-Methoxycinchonan-9-ol"", 'DTXCID60819897', 'EC 205-003-2', 'GNF-Pf-506', 'NSC192949', '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol', '2-Quinuclidinemethanol, alpha-(6-methoxy-4-quinolyl)-5-vinyl-', 'NSC 5362', 'QUININE (MART.)', 'QUININE [MART.]', 'Quinine, tannate', '(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', 'Chinin [German]', ""Cinchonan-9-ol, 6'-methoxy-, (8-alpha,9R)-"", '72402-53-0', 'Quinineanhydrous', 'Kinder Quinina', '(1R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]-oct-2-yl](6-methoxyquinolin-4-yl)methanol', 'CAS-130-95-0', ""6'-Methoxycinchonine"", 'NSC667852', 'Quinine [BAN:NF]', 'CHEMBL170', 'Quinine tannate [USP]', ""Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-"", 'UNII-26MX5YAL2R', 'Quinsan', ""Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-"", '(-)quinine', 'NCGC00166281-01', 'QI9', 'EINECS 215-805-4', 'NSC5362', 'Dentojel (*Bisulfate heptathydrate*)', 'Biquinate (*Bisulfate heptathydrate*)', 'Quinine, 90%', ""(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol"", 'Quine (*2:1 Sulfate salt*, dihydrate)', 'QUININE [VANDF]', 'QUININE [HSDB]', 'QUININE [INCI]', ""(8.alpha.,9R)-6'-Methoxycinchonan-9-ol"", 'Quinamm (*2:1 Sulfate salt*), dihydrate', 'Quinsan (*2:1 Sulfate salt*), dihydrate', 'QUININE [MI]', 'QUININE [WHO-DD]', 'Epitope ID:131786', 'SCHEMBL27031', 'CHININUM PURUM [HPUS]', 'GTPL2510', 'alpha-(6-Methoxy-4-quinoyl)-5-vinyl-2-quinclidinemethanol', ""Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-, sulfate"", 'HMS2089E05', 'STR03990', 'Tox21_112389', 'BDBM50367247', 's4495', 'AKOS017343662', 'Tox21_112389_1', 'DB00468', 'NCGC00274071-01', 'NS00002397', 'EN300-258513', 'O12066', 'AB00375052-11', 'AB00375052-12', 'AB00375052_13', 'Q189522', 'Quinine, certified reference material, TraceCERT(R)', 'BRD-K07940445-003-01-2', 'Q27166273', 'Z2235811384', '(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol', '(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-4-quinolinyl)methanol', '(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanol', 'Quinine, suitable for fluorescence, anhydrous, >=98.0% (dried material, NT)', '(R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol', '(R)-[(4S,5R,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol', 'Quinine hydrochloride dihydrate', '6119-47-7', 'Quinine monohydrochloride dihydrate', 'Quinine HCl Dihydrate', 'Quinine monohydrochloride', 'Quinine (hydrochloride dihydrate)', 'DTXSID2047694', ""Cinchonan-9-ol, 6'-methoxy-, monohydrochloride, dihydrate, (8a,9R)-"", '711S8Y0T33', 'Quinine.HCl.dihydrate', 'Chininum muriaticum', '(R)-(5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride', '(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride', 'Quinine hydrochloride hydrate', '(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol hydrochloride dihydrate', 'MFCD00078498', 'FEMA NO. 2976, DIHYDRATE-', 'UNII-711S8Y0T33', 'Quinidine Hydrochloride Dihydrate', 'Quinine hydrochloride; (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride; Quinidine Sulfate Impurity A as Hydrochloride Dihydrate; Quinidine Impurity A as Hydrochloride Dihydrate', 'Chinini hydrochloridum', 'Quinine, hydrochloride dihydrate', 'CHEMBL3706390', 'Quinine hydrochloride [JAN:NF]', 'Quinine monohydrochloride hydrate', 'HY-B0433A', 'DTXCID90819921', 'MPQKYZPYCSTMEI-FLZPLBAKSA-N', 'CHININUM MURIATICUM [HPUS]', 'QUININE HYDROCHLORIDE [FCC]', '(-)-Quinine hydrochloride dihydrate', 'Quinine monohydrochloride monohydrate', 'Tox21_303565', 'MFCD00151248', 'QUININE HYDROCHLORIDE [MART.]', 'AKOS025310495', 'QUININE HYDROCHLORIDE [WHO-IP]', 'CCG-268615', 'NCGC00257303-01', 'Quinine monohydrochloride dihydrate, 90%', 'QUININE MONOHYDROCHLORIDE DIHYRATE', '60-93-5 (.2HCl)', 'Quinine.HCl.dihydrate, 1mg/ml in Ethanol', 'CAS-6119-47-7', 'QUININE HYDROCHLORIDE HYDRATE [JAN]', 'QUININE HYDROCHLORIDE [EP MONOGRAPH]', 'QUININE HYDROCHLORIDE DIHYDRATE [MI]', 'QUININI HYDROCHLORIDUM [WHO-IP LATIN]', 'S2502', 'D95104', 'QUININE HYDROCHLORIDE DIHYDRATE [MART.]', 'QUININE HYDROCHLORIDE DIHYDRATE [USP-RS]', 'QUININE HYDROCHLORIDE DIHYDRATE [WHO-DD]', 'Quinine monohydrochloride dihydrate, >=95%, FG', 'Quinine hydrochloride dihydrate, analytical standard', 'Q27265906', 'Quinine hydrochloride dihydrate, tested according to Ph.Eur.', 'Quinine monohydrochloride dihydrate, Vetec(TM) reagent grade, 88%', ""(8.ALPHA.,9R)-6'-METHOXYCINCHONAN-9-OL HYDROCHLORIDE DIHYDRATE"", 'Quinine hydrochloride dihydrate, BioReagent, suitable for fluorescence, >=98.0% (NT)', 'Quinine hydrochloride dihydrate, United States Pharmacopeia (USP) Reference Standard', '(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanolhydrochloridedihydrate', '(R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol hydrochloride dihydrate', 'Quinine', 'Quinine (hydrochloride dihydrate)', '6119-47-7']"	324.183778	2.22766	positive	mcedrug	pluskal_fda_drugs_5005_K7_id
XDZKBRJLTGRPSS-BGZQYGJUSA-N	XDZKBRJLTGRPSS	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1	Cefodizime	['Cefodizime', '69739-16-8', 'Cefodizima', 'Cefodizimum', 'CDZM', 'CEFODIZIME DISODIUM', 'HR 221', 'HR-221', 'Neucef', 'CHEBI:63214', 'HR 221 [AS SODIUM]', 'THR 221 [AS SODIUM]', 'Z31298J4HQ', 'Cefodizime (INN)', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Modivid', 'S 77 1221 B [AS SODIUM]', 'THR-221', 'CEFODIZIME [INN]', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[5-(carboxymethyl)-4-methyl-2-thiazolyl]thio]methyl]-8-oxo-, (6R,7R)-', '7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefodizime Sodium [JAN]', 'THR 221', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(((5-(carboxymethyl)-4-methyl-2-thiazolyl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid 7(sup 2)-(Z)-(O-methyloxime)', 'Cefodizime [INN:BAN]', 'Cefodizimum [INN-Latin]', 'Cefodizima [INN-Spanish]', 'S 77-1221B', 'S-77-1221B', 'S-77-1221-B', 'Cefodizme', 'Diezime', 'Timecef', 'UNII-Z31298J4HQ', 'Cefodizime Acid', '97180-26-2', 'CEF;CDZ', 'CEFODIZIME [MI]', 'EC 700-301-3', 'HR-221 [As Sodium]', 'CEFODIZIME [WHO-DD]', 'THR-221 [As Sodium]', 'HR 221 FREE ACID', 'HR-221 FREE ACID', 'THR 221 FREE ACID', 'THR-221 FREE ACID', '(E)-Cefodizime (>80%)', 'SCHEMBL151101', 'CHEMBL2303613', 'DTXSID2022757', 'S-771221B [As Sodium]', 'EX-A1379', 'BDBM50422690', 'MFCD00864926', 's5235', 'S 77 1221 B FREE ACID', 'S-77-1221-B FREE ACID', 'AKOS040741529', 'DB13470', '(6R,7R)-7-(((2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-(((5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl)sulfanyl)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '1ST12029', 'HY-108402', 'CS-0028575', 'D07643', 'J-700161', '(6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]thio}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-3,4-didehydrocepham-4-carboxylic acid', 'Cefodizime', 'Cefodizime', '69739-16-8']	584.027631	0.3459700000000015	both	mcedrug	pluskal_fda_drugs_5005_K7_id
DTGLZDAWLRGWQN-UHFFFAOYSA-N	DTGLZDAWLRGWQN	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1	Prasugrel	['Prasugrel', '150322-43-3', 'Effient', 'Efient', 'CS-747', 'Prasugrel (Effient)', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate', 'LY-640315', 'UNII-34K66TBT99', 'LY640315', 'CS 747', 'Pcr 4099', 'NSC-759625', 'CHEBI:87723', 'HSDB 7995', '34K66TBT99', '5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate', '5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate', 'DTXSID70861544', 'NSC 759625', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate', '2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone', 'Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-', 'Ethanone, 2-(2-(acetyloxy)-6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)-1-cyclopropyl-2-(2-fluorophenyl)-', 'C20H20FNO3S', 'Prasita', 'Prasugrel [INN]', '2-(2-(ACETYLOXY)-6,7-DIHYDROTHIENO(3,2-C)PYRIDIN-5(4H)-YL)-1-CYCLOPROPYL-2-(2-FLUOROPHENYL)ETHANONE', '5-((1RS)-2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE', 'SMR002533665', 'Prasugrel [INN:BAN]', 'NCGC00188690-01', 'NCGC00188690-02', 'prasugrelum', 'rac-prasugrel', 'racemic prasugrel', '(RS)-prasugrel', 'Prasugrel- Bio-X', 'Prasugrel-[d5]', '5-(2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDIN-2-YL ACETATE', '(+-)-prasugrel', 'PRASUGREL [MI]', 'PRASUGREL [VANDF]', 'PRASUGREL [WHO-DD]', 'PRASUGREL [EMA EPAR]', 'MLS003882595', 'MLS006012001', 'SCHEMBL245032', 'GTPL7562', 'CHEMBL1201772', 'Prasugrel, >=98% (HPLC)', 'SCHEMBL14112007', 'CHEBI:87715', 'B01AC22', 'DTXCID70197355', 'DTGLZDAWLRGWQN-UHFFFAOYSA-N', 'HMS3604B09', 'HMS3654D09', 'HMS3884I07', 'BCP01882', 'BDBM50589231', 'FD7194', 'MFCD09954140', 's1258', 'ZB0747', 'AKOS015841187', 'AC-1640', 'CCG-268338', 'CS-0657', 'DB06209', 'KS-5301', 'PB23765', 'SB20805', 'NCGC00188690-03', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate', '2-acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', 'BP164290', 'HY-15284', 'AM20090728', 'FT-0650150', 'NS00009898', 'P2040', 'SW219175-1', 'AB01274761-01', 'AB01274761_02', 'EN300-7385894', 'A809033', 'AR-270/43507998', 'Q416232', 'Q-101872', '[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[4,5-c]pyridin-2-yl] acetate', '2-ACETOXY-5-(.ALPHA.-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO-(3,2-C)PYRIDINE', '2-ACETOXY-5-(alpha-CYCLOPROPYLCARBONYL-2-FLUOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO-(3,2-C)PYRIDINE', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c] pyridine', '2-Acetoxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)4,5,6,7-tetrahydrothieno[3,2-c]pyridine', '2-acetyloxy-5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine', '2-acetyloxy-5-(alpha-cycloproylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-C]pyridine', '5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylacetate', 'rac-5-(2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridin-2-yl acetate', 'Prasugrel', 'Prasugrel', '150322-43-3']	373.114793	3.2644600000000024	positive	mcedrug	pluskal_fda_drugs_5005_K7_id
NTHPAPBPFQJABD-LLVKDONJSA-N	NTHPAPBPFQJABD	Cn1cc(C(=O)C2CCc3c(C2)[nH]cn3)c2ccccc21	Cn1cc(C(=O)[C@@H]2CCc3c(C2)[nH]cn3)c2ccccc21	Ramosetron	['Ramosetron', '132036-88-5', 'Ramosetron [INN]', '(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone', '7ZRO0SC54Y', '(R)-(1-Methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-6-yl)methanone', 'CHEMBL1643895', 'Ramosetron (INN)', 'Methanone, (1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]-', 'UNII-7ZRO0SC54Y', 'Nor-YM 060', 'RAMOSETRON [MI]', 'RAMOSETRON [WHO-DD]', 'SCHEMBL16701', 'GTPL2301', 'DTXSID0043842', 'CHEBI:135156', 'NTHPAPBPFQJABD-LLVKDONJSA-N', 'BDBM50334454', '(-)-(R)-1-Methylindol-3-yl 4,5,6,7-tetrahydro-5-benzimidazolylketone', 'AKOS015896003', 'DB09290', 'NS00069945', 'D08466', 'A806353', 'AR-270/43507766', 'Q2979523', '(-)-(R)-1-Methylindol-3-yl-4,5,6,7-tetrahydro-5-benzimidazolyl ketone', '(-)-(R)-1-Methylindol-3-yl-4,5,6,7-tetrahydro-5-benzimidazolyl ketone.', '(1-Methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)methanone', '(R)-(-)-5-[(1-methyl-3-indolyl)carbonyl]-4,5,6,7-tetrahydrobenzimidazole', '(R)-5-[(1-Methylindole-3-yl)carbonyl]-4,5,6,7-Tetrahydro-1H-bezimidazole', 'METHANONE,(1-METHYL-1H-INDOL-3-YL)[(6R)-4,5,6,7-TETRAHYDRO-1H-BENZIMIDAZOL-6-YL]-', 'Ramosetron (Hydrochloride)', '132907-72-3', 'Ramosetron', 'Ramosetron (Hydrochloride)', '132907-72-3']	279.137162	2.2966500000000005	both	mcedrug	pluskal_fda_drugs_5005_K7_id
NBQKINXMPLXUET-UHFFFAOYSA-N	NBQKINXMPLXUET	O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1	O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1	Pranlukast	['Pranlukast', '103177-37-3', 'Azlaire', 'Ono-1078', 'pranlukast hydrate', 'ONO 1078', 'SB 205312', 'CCN 00401', 'RS 411', 'Pranlukast (INN)', 'N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide', 'Onon', 'Ono-RS-411', 'CHEMBL21333', 'N-(4-OXO-2-(1H-TETRAZOL-5-YL)-4H-CHROMEN-8-YL)-4-(4-PHENYLBUTOXY)BENZAMIDE', 'DTXSID3043782', 'CCN-00401', 'RS-411', 'TB8Z891092', 'NCGC00181765-01', 'SB-205312', 'PRANLUKAST [INN]', 'N-(4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-p-(4-phenylbutoxy)benzamide', 'N-(4-oxo-2-(2H-tetrazol-5-yl)-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide', '8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran;8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-P-(4-phenylbutoxy)benzamide;N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-P-(4-phenylbutoxy)benzamide', 'Azlaire (TN)', 'Pranlukast [INN:BAN]', 'SR-05000001474', 'UNII-TB8Z891092', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenylbutoxy)benzamide', '4-Oxo-8-(4-(4-phenylbutoxy)benzoylamino)-2-(tetrazol-5-yl)-4H-1-benzopyran', 'N-[4-oxo-2-(2H-tetrazol-5-yl)-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide', 'PRANLUKAST [MI]', 'PRANLUKAST [MART.]', 'SCHEMBL3693', 'PRANLUKAST [WHO-DD]', 'MLS006010078', 'GTPL3634', 'ONO RS-411', 'DTXCID1023782', 'SCHEMBL18058592', 'CHEBI:94810', 'HMS2089H16', 'HMS3650A14', 'HMS3714E03', 'BCP04577', 'HY-B0290', 'Tox21_112952', 'AC-696', 'BDBM50023198', 'MFCD00864631', 'MFCD24539454', 'AKOS015967342', '103177-37-3 (anhyd.)', 'CCG-220661', 'DB01411', 'SB19080', 'n-[4-oxo-2-(1h-tetrazol-5-yl)-4h-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide', 'AS-15105', 'SMR004701229', 'CAS-103177-37-3', 'FT-0652673', 'NS00068609', 'P2115', 'C71133', 'D08408', 'AB01275471-01', 'L013134', 'Q7238392', 'SR-05000001474-1', 'SR-05000001474-2', 'SR-05000001474-3', 'BRD-K97045029-001-01-9', 'BRD-K97045029-001-04-3', '8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran', '8-[4-(4-phenylbutyloxy)benzoyl]amino-2-(tetrazol-5-yl)-4-oxo-4H-1-benzopyran', 'Benzamide, N-(4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)-', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4(4-phenylbutoxy)benzamide', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide', 'BENZAMIDE, N-(4-OXO-2-(2H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-8-YL)-4-(4-PHENYLBUTOXY)-', 'KNT', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide (ONO-RS-411)', 'N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenyl-butoxy)-benzamide(ONO-RS-411)', 'Pranlukast', 'Pranlukast', '103177-37-3']	481.175004	3.766110000000003	both	mcedrug	pluskal_fda_drugs_5005_K7_id
CMWTZPSULFXXJA-VIFPVBQESA-N	CMWTZPSULFXXJA	COc1cc2c(cc1)cc(C(C)C(=O)O)cc2	COc1cc2c(cc1)cc([C@H](C)C(=O)O)cc2	NAPROXEN	"['NAPROXEN', '22204-53-1', '(S)-Naproxen', 'Naprosyn', '(+)-Naproxen', 'Naproxene', 'Equiproxen', '(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid', 'Aleve', '(S)-(+)-Naproxen', '(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid', 'd-Naproxen', 'Ec-Naprosyn', 'Laraflex', 'Naprosyne', 'Naproxeno', 'Naproxenum', 'Nycopren', 'Calosen', 'Naixan', 'Reuxen', 'Bonyl', 'Axer', '(+)-(S)-Naproxen', '(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid', 'Novonaprox', 'Acusprain', 'Anexopen', 'Apronax', 'Artagen', 'Arthrisil', 'Artrixen', 'Artroxen', 'Atiflan', 'Bipronyl', 'Clinosyn', 'Danaprox', 'Flexipen', 'Genoxen', 'Lefaine', 'Leniartil', 'Nafasol', 'Nalyxan', 'Napflam', 'Naposin', 'Naprius', 'Veradol', 'Congex', 'Daprox', 'Fuxen', 'Napmel', 'Napren', 'Naxen', 'Naxyn', 'Xenar', 'Dysmenalgit N', 'Apo-Naproxen', 'naproxen(+)', 'Floginax', 'Napratec', 'Naprontag', 'Naxopren', 'Pronaxen', 'Rheumaflex', 'Saritilron', 'Sinartrin', 'Soproxen', 'Anaprox', 'Flexen', 'Headlon', 'Napxen', 'Narocin', 'Noflam', 'Patxen', 'Prafena', 'Priaxen', 'Rahsen', 'Sinton', 'Sutolin', 'Sutony', 'Tohexen', 'Traumox', 'Velsay', 'Vinsen', 'Narma', 'Naxid', 'Roxen', 'Anax', 'Flanax Forte', 'Naprosyn LLE', 'Napren E', 'Proxen LE', 'Naxen F', 'Proxen LLE', 'U-Ritis', 'RS-3540', '(S)-2-(6-Methoxy-2-naphthyl)propionic acid', '(+)-2-(6-Methoxy-2-naphthyl)propionic acid', 'Naprosyn LLE Forte', 'Naproxi 250', 'Naproxi 500', '(+)-2-(Methoxy-2-naphthyl)-propionic acid', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Naxyn 250', 'Naxyn 500', 'Xenar-CR', '(S)-2-(6-Methoxy-2-naphthyl)propanoic acid', 'd-2-(6-Methoxy-2-naphthyl)propionic acid', '(+)-2-(Methoxy-2-naphthyl)-propionsaeure', 'CCRIS 5265', 'CHEBI:7476', 'Diocodal', 'Naprolag', 'Naprosine', 'Naprosy', 'Prexan', 'CG 3117', 'Apo-Napro-NA', '(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'HSDB 3369', 'Naproxene [INN-French]', 'Naproxenum [INN-Latin]', 'Naproxeno [INN-Spanish]', 'EINECS 244-838-7', 'UNII-57Y76R9ATQ', '(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Dysmenalgit', 'NSC-750183', 'NSC-757239', 'Proxen', 'RS 3540', '57Y76R9ATQ', 'DTXSID4040686', 'PN400 COMPONENT NAPROXEN', ""d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure"", 'CHEMBL154', '(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Propionic acid, 2-(6-methoxy-2-naphthyl)-, (+)-', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (+)-', '2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (S)-', 'Duk', 'VIMOVO COMPONENT NAPROXEN', 'DTXCID2020686', 'Methoxypropiocin', '(2S)-2-(6-methoxy-2-naphthyl)propanoic acid', 'EC 244-838-7', 'NAPROXEN COMPONENT OF VIMOVO', 'Apranax', 'Naprium', 'Naprux', 'MFCD00010500', 'Naproxen [USAN:USP:INN:BAN:JAN]', 'NSC 750183', 'NSC 757239', '(alphas)-6-methoxy-alpha-methyl-2-naphthaleneacetic acid', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (S)-', 'Naproxene (INN-French)', 'Naproxenum (INN-Latin)', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (.alpha.S)-', 'CAS-22204-53-1', 'Naproxeno (INN-Spanish)', 'NAPROXEN (MART.)', 'NAPROXEN [MART.]', 'NAPROXEN (USP-RS)', 'NAPROXEN [USP-RS]', '(S)-2-(6-Methoxy-naphthalen-2-yl)-propionic acid', 'NAPROXEN (EP MONOGRAPH)', 'NAPROXEN [EP MONOGRAPH]', '(S)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid', 'NAPROXEN (USP MONOGRAPH)', 'NAPROXEN [USP MONOGRAPH]', 'Equiproxen (Veterinary)', 'Naproxen (USAN:USP:INN:BAN:JAN)', 'S-NAPROXEN', 'Panoxen', 'Proxine', '(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetate', 'Mnpa', 'Naproxen oral', 'SR-01000075977', 'DL Naproxen', 'Equiproxen Granules', 'Naprosyn (TN)', 'Naproxen,(S)', 'NPS', 'Prestwick_349', '(+)-2-(Methoxy-2-naphthyl)-propionsaeure [German]', ""d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure [German]"", 'Naproxendelayed release', 'EC-NAPROXEN', '6-methoxy-alpha-methyl-2-naphthaleneacetic acid', 'Spectrum_000977', '(R)-6-Methoxy-a-methyl-2-naphthaleneacetic acid', '4or0', '4po0', 'NAPROXEN [HSDB]', 'NAPROXEN [INCI]', 'NAPROXEN [USAN]', '(S)-(+)-Naproxene', 'NAPROXEN [INN]', 'NAPROXEN [JAN]', 'Naproxen Delayed Release', 'Naproxen Oral Suspension', 'NAPROXEN [MI]', 'NAPROXEN [VANDF]', 'Prestwick0_000791', 'Prestwick1_000791', 'Prestwick2_000791', 'Spectrum2_001043', 'Spectrum3_000514', 'Spectrum4_000069', 'Spectrum5_001327', '(+)NAPROXEN', 'Equiproxen 10% Solution', 'Naproxen2-(6-Methoxy-naphthalen-2-yl)-propionic acid', 'Epitope ID:139974', 'NAPROXEN [WHO-DD]', 'UPCMLD-DP001', '2-(6-Methoxy-naphthalen-2-yl)-propionic acid(Naproxen)', 'SCHEMBL3046', 'Lopac0_000792', 'BSPBio_002067', 'KBioGR_000597', 'KBioSS_001457', 'BIDD:GT0062', 'DivK1c_000242', 'NAPROXEN [GREEN BOOK]', 'SPECTRUM1500425', 'Naproxen (JP17/USP/INN)', 'Naproxen, 1mg/ml in Methanol', 'SPBio_000966', 'SPBio_002861', 'NAPROXEN [ORANGE BOOK]', 'GTPL5230', 'UPCMLD-DP001:001', 'CMWTZPSULFXXJA-VIFPVBQESA-', 'HMS500M04', 'KBio1_000242', 'KBio2_001457', 'KBio2_004025', 'KBio2_006593', 'KBio3_001567', 'G02CC02', 'M01AE02', 'M02AA12', 'Naproxen 1.0 mg/ml in Methanol', 'NINDS_000242', 'HMS1920P13', 'HMS2089N21', 'HMS2091H12', 'HMS3649M13', 'HMS3886C15', 'Pharmakon1600-01500425', 'Tox21_301953', 'BDBM50339185', 'CCG-40130', 'NSC750183', 'NSC757239', 'AKOS005267223', 'AC-1363', 'DB00788', 'ME-0100', 'SDCCGSBI-0050769.P005', 'IDI1_000242', 'Naproxen 100 microg/mL in Acetonitrile', 'NCGC00016759-01', 'NCGC00016759-02', 'NCGC00016759-03', 'NCGC00016759-38', 'NCGC00021127-01', 'NCGC00161591-01', 'NCGC00255562-01', 'HY-15030', '(+)-2-(Methoxy-2-naphthyl)-propionsaure', 'Naproxen, meets USP testing specifications', 'SBI-0050769.P004', 'Sallus Pain Relief Collection With Naproxen', 'AM20060551', 'M1021', 'NS00098611', 'S5177', 'Naproxen, VETRANAL(TM), analytical standard', '(2S)-2-(6-Methoxynaphth-2-yl)propanoic acid', '(S)-2-(6-methoxy-2-naphthyl)-propionic acid', '(S)-2-(6-methoxynaphthalen-2-yl)propanoicacid', 'C01517', ""d-2-(6'-methoxy-2'-naphthyl)-propionic acid"", 'D00118', 'EN300-139795', 'O10203', '(2S)-2-(6-methoxy(2-naphthyl))propanoic acid', 'AB00052049-04', 'AB00052049_05', '()-2-(METHOXY-2-NAPHTHYL)-PROPIONIC ACID', '()-2-(METHOXY-2-NAPHTHYL)-PROPIONSAEURE', '(+)(S)2-(6-methoxy-2-naphthyl)-propionic acid', '2-(6-Methoxy-2-naphthyl)propanoic acid , (+)-', 'SR-01000003110', 'Q-201447', 'Q1215575', 'SR-01000003110-5', 'SR-01000075977-3', 'SR-01000075977-4', '(+)-6-Methoxy-.alpha.-methyl-2-napthaleneacetic acid', 'BRD-K59197931-001-02-9', 'BRD-K59197931-001-03-7', 'BRD-K59197931-236-09-6', 'SR-01000075977-10', '(+)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid', '(S)-(+)-2-(6-methoxy-naphthalen-2-yl)-propionic acid', '(S)-6-Methoxy-.alpha.-methyl-2-naphthalene acetic acid', '2-naphthaleneacetic acid, 6-methoxy-alpha-methyl, (S)-', '2-naphthleneacetic acid, 6-methoxy-alpha-methyl-, (+)-', 'Naproxen, British Pharmacopoeia (BP) Reference Standard', 'Naproxen, European Pharmacopoeia (EP) Reference Standard', 'PROPIONIC ACID, 2-(METHOXY-2-NAPHTHYL)-, ()-', 'Z1695772815', '(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid, 98%', '2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (+)-', 'Naproxen, United States Pharmacopeia (USP) Reference Standard', '(+)-(S)-6-METHOXY-.ALPHA.-METHYL-2-NAPHTHALENEACETIC ACID', 'Naproxen, Pharmaceutical Secondary Standard; Certified Reference Material', '(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic Acid;(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic Acid', '131991-52-1', 'InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1', 'Naproxen (sodium)', '26159-34-2', 'NAPROXEN', 'Naproxen (sodium)', '26159-34-2']"	230.094294	2.09096	missing	mcedrug	pluskal_fda_drugs_5005_K7_id
HHHKFGXWKKUNCY-FHWLQOOXSA-N	HHHKFGXWKKUNCY	CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O	CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O	cilazapril	['cilazapril', '88768-40-5', 'Cilazapril anhydrous', 'Inhibace', 'Cilazaprilum', 'Vascace', 'Cilazapril (anhydrous)', 'Dynorm', 'Cilazapril hydrate', 'Cilazapril [INN]', 'Ro 34-2848', 'Anhydrous cilazapril', 'Cilazapril (INN)', 'Ro 31-2848', 'Inhibace (TN)', '6H-Pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, 9-(((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)octahydro-10-oxo-, (1S,9S)-', 'DTXSID1048629', 'Initiss', 'NCGC00182039-01', 'Cilazaprilum [Latin]', 'Ro-312848006', '8Q9454114Q', 'Cilazil', 'Inibace', '(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid', 'Vascase', 'UNII-8Q9454114Q', '(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid', 'Ro-312848', 'CILAZAPRIL [MI]', 'CILAZAPRIL [VANDF]', 'CILAZAPRIL [WHO-DD]', 'SCHEMBL24962', 'CHEBI:3698', 'CHEMBL515606', 'GTPL6459', 'DTXCID8028555', 'HY-A0043', 'Tox21_112971', 'AC-269', 'AKOS015951168', 'DB01340', 'Ro34-2848', 'NCGC00182039-02', 'NCGC00182039-06', 'Ro-34-2848', '6H-Pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, 9-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)octahydro-10-oxo-, (1S-(1alpha,9alpha(R*)))-', 'CAS-88768-40-5', 'NS00009491', 'Ro 31-2848006', 'D07699', 'AB01565812_02', 'A916338', 'EN300-19766662', 'Q867350', 'RO-31-2848/006', 'BRD-K96177243-002-01-9', '(1S,9S)-9-(((S)-1-CARBOXY-3-PHENYLPROPYL)AMINO)OCTAHYDRO-10-OXO-6H-PYRIDAZINO(1,2-A)(1,2)DIAZEPINE-1-CARBOXYLIC ACID 9-ETHYL ESTER', '(1S,9S)-9-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid', '(1S,9S)-9-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic Acid', '(1S,9S)-9-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid', '(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid', '(5s,8s)-5-{[(1s)-1-ethoxycarbonyl-3-phenyl-propyl]-amino}-6-oxo-1,7-diazabicyclo[5.4.0]undecane-8-carboxylic acid', '6H-PYRIDAZINO(1,2-A)(1,2)DIAZEPINE-1-CARBOXYLIC ACID, 9-((1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)OCTAHYDRO-10-OXO-, MONOHYDRATE, (1S-(1.ALPHA.,9.ALPHA.(R*)))', 'Cilazapril (monohydrate)', '92077-78-6', 'cilazapril', 'Cilazapril (monohydrate)', '92077-78-6']	417.226371	1.54079	both	mcedrug	pluskal_fda_drugs_5005_K7_id
FNHKPVJBJVTLMP-UHFFFAOYSA-N	FNHKPVJBJVTLMP	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Regorafenib	['Regorafenib', '755037-03-7', 'BAY 73-4506', 'Stivarga', '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide', 'Regorafenibum', 'BAY73-4506', 'Regorafenib (BAY 73-4506)', 'BAY-73-4506', '4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'UNII-24T2A1DOYB', 'REGORAFENIB ANHYDROUS', '24T2A1DOYB', 'CHEBI:68647', 'Bay-734506', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'CHEMBL1946170', 'DTXSID60226441', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)-3-fluorophenoxy)-n-methylpyridine-2-carboxamide', 'Regorafenib-13C-d3', 'Stivarga (TN)', 'Regorafenib (BAY73-4506,Fluoro-Sorafenib)', 'UNII-MGN125FS9D', 'BAY73-4506 hydrochloride', 'REGORAFENIB (USP-RS)', 'CHEBI:68646', 'DTXSID70144349', 'REGORAFENIB (USP MONOGRAPH)', 'Regorafenib [INN]', 'Regorafenib [USAN:INN]', 'C21H15ClF4N4O3', 'Fluoro-Sorafenib', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl}amino)-3-fluorophenoxy)-N-methylpyridine-2-carboxamide', 'REGORAFENIB [MI]', 'Regorafenib (USAN/INN)', 'REGORAFENIB [VANDF]', 'REGORAFENIB [WHO-DD]', 'MLS006010303', 'Regorafenib crystalline form I', 'SCHEMBL432230', 'Regorafenib,BAY 73-4506', 'GTPL5891', 'DTXCID8066840', 'DTXCID60148932', 'EX-A058', 'L01XE21', 'BCPP000352', 'HMS3654K16', 'HMS3672E15', '755037-03-7 , Regorafenib', 'BCP02105', 'BKD17855', 'BDBM50363397', 'MFCD16038047', 'NSC763932', 'NSC800865', 's1178', 'AKOS015951107', 'AM81251', 'BCP9000384', 'CCG-269571', 'CS-0170', 'DB08896', 'NSC-763932', 'NSC-800865', 'SB16819', 'NCGC00263138-01', 'NCGC00263138-13', 'NCGC00263138-19', '2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '835621-08-4', 'AC-25075', 'AC-31116', 'AS-16304', 'HY-10331', 'SMR004701370', 'FT-0674338', 'NS00040710', 'R0142', 'SW218097-2', 'cas:835621-07-3;Regorafenib hydrochloride', 'A25020', 'D10138', 'AB01565826_02', 'SR-01000941571', 'Q3891664', 'SR-01000941571-1', 'BRD-K16730910-001-02-4', 'Z2235801830', '755037-03-7 (anhydrous); 1019206-88-2 (hydrate)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide', '4{4-[3-(4-chloro-3-trifluoromethylphenyl)-ureido]-3-fluorophenoxy}-pyridine-2-carboxylic acid methylamide', 'Regorafenib;1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(2-fluoro-4-(2-(methylcarbamoyl)pyridin-4-yloxy)phenyl)urea', 'Regorafenib (Hydrochloride)', '835621-07-3', 'Regorafenib', 'Regorafenib (Hydrochloride)', '835621-07-3']	482.076881	3.893340000000001	both	mcedrug	pluskal_fda_drugs_5005_K8_id
KHXXMSARUQULRI-UHFFFAOYSA-N	KHXXMSARUQULRI	O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1	O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1	roflumilast N-oxide	['roflumilast N-oxide', '292135-78-5', 'Benzamide, 3-(cyclopropylmethoxy)-N-(3,5-dichloro-1-oxido-4-pyridinyl)-4-(difluoromethoxy)-', '3,5-Dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido)pyridine 1-oxide', 'N-(3,5-Dichloro-1-oxopyridin-4-yl)-4-difluoromethoxy-3-cyclopropylmethoxybenzamide', 'Daxas N-oxide', 'roflumilastN-oxide', '3-(Cyclopropylmethoxy)-N-(3,5-dichloro-1-oxido-4-pyridinyl)-4-(difluoromethoxy)-benzamide, 3-(Cyclopropylmethoxy)-N-(3,5-dichloro-1-oxido-4-pyridinyl)-4-(difluoromethoxy)benzamide; N-(3,5-Dichloro-1-oxopyridin-4-yl)-4-difluoromethoxy-3-cyclopropylmethoxybenzamide; Roflumilast N-oxide', 'Roflumilast N-oxide?', 'F08MQ6CZCS', 'SCHEMBL185643', 'C17H14Cl2F2N2O4', 'CHEMBL4082392', 'SCHEMBL20756169', 'DTXSID80433059', 'KHXXMSARUQULRI-UHFFFAOYSA-N', 'ROFLUMILAST METABOLITE M07', 'BCP28534', 'BYK22890', 'MFCD04112984', 'AKOS037515830', 'CCG-277877', '3, 5-dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido)pyridine 1-oxide', '3,5-Dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido)pyridine1-oxide', 'AS-74398', 'R0217', 'A899569', 'A1-04252', 'Q27277472', '3,5-dichloro-4-(3-(cyclopropylmethoxy)-4-(difluoromethoxy) benzamido)pyridine 1-oxide', 'n-(3.5-dichloro-1-oxido-pyridin-4-yl)-4-difluoromethoxy-3-cyclopropylmethoxybenzamide', '3,5-DICHLORO-4-[3-(CYCLOPROPYLMETHOXY)-4-(DIFLUOROMETHOXY)BENZAMIDO]PYRIDIN-1-IUM-1-OLATE', '3-(cyclopropylmethoxy)-N-(3,5-dichloro-1-hydroxypyridin-4-ylidene)-4-(difluoromethoxy)benzamide', '3-(cyclopropylmethoxy)-N-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide', 'roflumilast N-oxide', 'Roflumilast N-oxide', '292135-78-5']	418.029869	4.083860000000002	both	mcedrug	pluskal_fda_drugs_5005_K8_id
DKNWSYNQZKUICI-UHFFFAOYSA-N	DKNWSYNQZKUICI	NC12CC3CC(CC(C3)C1)C2	NC12CC3CC(CC(C3)C1)C2	amantadine	['amantadine', '1-Adamantanamine', '768-94-5', 'adamantan-1-amine', '1-Adamantylamine', '1-Aminoadamantane', 'Adamantanamine', 'Adamantylamine', 'Aminoadamantane', 'Amantidine', 'Pk-merz', 'Adamantamine', 'Symadine', '1-Adamantamine', 'Amantadina', 'Amantadinum', 'adamantan-1-ylamine', 'Gocovri', 'Amantadinum [INN-Latin]', 'Amantadina [INN-Spanish]', '1-Aminotricyclo(3.3.1.1(sup 3,7))decane', 'NSC 341865', 'HSDB 3202', 'TCMDC-125869', '1-adamantaneamine', 'Tricyclo(3.3.1.1(3,7))-decan-1-amine', 'EINECS 212-201-2', 'UNII-BF4C9Z1J53', 'MFCD00074732', 'Amantadine (INN)', 'Tricyclo(3.3.1.1(sup 3.7))decan-1-amine', 'NSC-341865', 'BRN 2204333', 'BF4C9Z1J53', 'CHEBI:2618', 'Tricyclo(3.3.1.13,7)decan-1-amine', 'DTXSID8022117', '1 Aminoadamantane', 'Tricyclo[3.3.1.1(3,7)]decan-1-amine', 'Tricyclo(3.3.1.1(sup 3,7))decan-1-amine', 'CHEMBL660', '1-AMINOADAMANTANE-D15', 'DTXCID502117', 'EC 212-201-2', 'NSC341865', '(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]decan-1-Amine', '768-94-5 (FREE BASE)', 'NCGC00015036-03', 'Tricyclo[3.3.1.13,7]decan-1-amine', 'Tricyclo[3.3.1.13,7]decane-1-amine', 'AMANTADINE [INN]', 'Amantadine Base', 'tricyclo[3.3.1.1(3,7)]decan-1-ylamine', 'tricyclo[3.3.1.1(3,7)]decane-1-amine', 'Amantadinum (INN-Latin)', 'Amantadina (INN-Spanish)', 'Amantadine [INN:BAN]', 'AMANTADINE (MART.)', 'AMANTADINE [MART.]', 'Amant', 'CAS-768-94-5', 'tricyclo(3.3.1.1(3,7))decan-1-amine', 'tricyclo(3.3.1.1(3,7))decane-1-amine', 'tricyclo(3.3.1.1(3,7))decan-1-ylamine', '40933-03-7', 'tricyclo[3.3.1.1~3,7~]decan-1-amine', 'ADAMANTANE,1-AMINO', 'adamantaneamine', 'adamantyl amine', 'AmantadineHCl', '1-admantaneamine', '1-Amantadine', '1-adamantanylamine', '1-adamantyl amine', 'Adamant-1-ylamine', '1-amino-adamantane', 'adamantane-1-amine', 'Mantadine (Salt/Mix)', 'Symmetrel (Salt/Mix)', '1-AMINOTRICYCLO', 'Spectrum_000030', 'AMANTADINE [MI]', 'Tricyclo[3.3.1.1^3,7]decan-1-amine', 'Prestwick0_000407', 'Prestwick1_000407', 'Prestwick2_000407', 'Prestwick3_000407', 'Spectrum2_000081', 'Spectrum3_000291', 'Spectrum4_000134', 'Spectrum5_000772', '1-Adamantylamine, 97%', 'AMANTADINE [HSDB]', 'Lopac-A-1260', 'Tricyclo[3.3.1.1(sup3,7)]decan-1-amine', 'AMANTADINE [VANDF]', 'SCHEMBL4098', 'AMANTADINE [WHO-DD]', 'NCIOpen2_001059', 'Lopac0_000004', 'Oprea1_248648', 'BSPBio_000334', 'BSPBio_001570', 'BSPBio_001822', 'KBioGR_000548', 'KBioSS_000390', 'BIDD:GT0757', 'DivK1c_000815', 'Exp-105-1 (Salt/Mix)', 'SPBio_000002', 'SPBio_002273', 'BPBio1_000368', 'GTPL4128', 'SCHEMBL2619248', 'SCHEMBL15672299', 'SCHEMBL20409394', 'SCHEMBL21309814', 'SCHEMBL21310017', 'SCHEMBL23419027', 'KBio1_000815', 'KBio2_000390', 'KBio2_002958', 'KBio2_005526', 'KBio3_001322', 'NINDS_000815', '(3R,5S,7s)-Adamantan-1-amine', '1-Adamantamine(1-Aminoadamantane)', 'HMS1791O12', 'HMS1989O12', 'HMS3604O07', 'HMS3887I19', 'BCP09869', 'HY-B0402', 'STR04703', 'Tox21_110068', 'BDBM50033369', 's5499', 'AKOS000113994', 'AKOS000119324', 'AKOS007930692', 'AKOS015935124', 'Tox21_110068_1', 'CCG-204100', 'CS-W008656', 'DB00915', 'SDCCGSBI-0049993.P005', 'IDI1_000815', 'NCGC00015036-01', 'NCGC00015036-02', 'NCGC00015036-04', 'NCGC00015036-05', 'NCGC00015036-06', 'NCGC00015036-07', 'NCGC00015036-08', 'NCGC00015036-09', 'NCGC00015036-11', 'NCGC00015036-13', 'NCGC00015036-24', 'NCGC00162039-01', 'NCGC00162039-02', 'NCGC00162039-03', 'NCGC00162039-04', 'NCGC00179597-01', '1ST10021', 'AC-25879', 'ADS-5102, EXP 105-1', 'AS-14215', 'BP-13040', 'SY017655', '1-Adamantanamine (purified by sublimation)', 'SBI-0049993.P004', 'WLN: L66 B6 A B- C 1B ITJ BZ', 'AB00514655', 'FT-0607338', 'NS00007702', 'EN300-33893', 'C06818', 'D07441', 'AB00053414-14', 'AB00053414-16', 'AB00053414_17', 'AB00053414_18', 'AB01275427-01', 'A838887', 'AE-641/01634060', 'L000868', 'Q409761', 'J-650234', 'W-104338', 'BRD-K70330367-003-01-2', 'BRD-K70330367-003-03-8', 'Q27453436', 'F0001-1962', 'InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H', 'Amantadine (hydrochloride)', '665-66-7', 'amantadine', 'Amantadine (hydrochloride)', '665-66-7']	151.1361	1.9139	positive	mcedrug	pluskal_fda_drugs_5005_K8_id
XDZKBRJLTGRPSS-ZSKFQXOHSA-N	XDZKBRJLTGRPSS	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1	CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1	Cefodizime	['Cefodizime', '69739-16-8', '(E)-Cefodizime', '97180-26-2', 'Cefodizime, (E)-', 'SCHEMBL151102', 'MB29P3Y94B', 'SCHEMBL1649748', 'CHEMBL1619431', 'GTPL12032', 'AKOS037653996', 'KS-1461', 'F88503', 'Q5057292', '(6R,7R,E)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((5-(carboxymethyl)-4-methylthiazol-2-ylthio)methyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[5-(carboxymethyl)-4-methyl-2-thiazolyl]thio]methyl]-8-oxo-, [6R-[6alpha,7beta(E)]]-', 'cefodizime sodium', '86329-79-5', 'Cefodizime (sodium)', 'Cefodizimesodium', 'CHEMBL2028175', '7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((5-(carboxymethyl)-4-methyl-2-thiazolyl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid disodium salt', 'CCG-270283', 'A841609', 'Q27279852', 'Cefodizime', 'Cefodizime (sodium)', '86329-79-5']	584.027631	0.3459700000000015	both	mcedrug	pluskal_fda_drugs_5005_K8_id
OJGDCBLYJGHCIH-UHFFFAOYSA-N	OJGDCBLYJGHCIH	CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1	CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1	bromhexine	['bromhexine', '3572-43-8', 'Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-', 'Bromhexina', 'Bromhexinum', 'Fluibron', 'Bromhexine [INN:BAN]', 'Bromexine', '2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline', '2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline', 'CHEBI:77032', 'Bromhexinum [INN-Latin]', 'Bromhexina [INN-Spanish]', 'EINECS 222-684-1', 'UNII-Q1J152VB1P', 'Q1J152VB1P', 'N-Cyclohexyl-N-methyl-(2-amino-3,5-dibrombenzyl)amin', '2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline', 'DTXSID6022686', '3,5-Dibromo-Nalpha-cyclohexyl-Nalpha-methyltoluene-alpha-2-diamine', 'Bromhexine (INN)', 'N-cyclohexyl-N-methyl-(2-amino-3,5-dibrombenzyl)amine', 'BROMHEXINE [INN]', 'Bromhexinum (INN-Latin)', '3,5-dibromo-N(alpha)-cyclohexyl-N(alpha)-methyltoluene-alpha-2-diamine', 'Bromhexina (INN-Spanish)', 'Toluene-.alpha.,2-diamine, 3,5-dibromo-N.alpha.-cyclohexyl-N.alpha.-methyl-', 'BROMHEXINE (MART.)', 'BROMHEXINE [MART.]', 'SMR001826324', 'Bromexina', 'Fluibron (TN)', 'Spectrum_001392', 'BROMHEXINE [MI]', 'Spectrum2_001526', 'Spectrum3_001152', 'Spectrum4_000758', 'Spectrum5_001054', 'BROMHEXINE [WHO-DD]', 'Oprea1_147116', 'SCHEMBL19059', 'BSPBio_002703', 'KBioGR_001116', 'KBioSS_001872', 'MLS004774079', 'MLS006011815', 'DivK1c_000455', 'SPBio_001312', 'CHEMBL253376', 'DTXCID202686', '[(2-amino-3,5-dibromophenyl)methyl]cyclohexylmethylamine', 'GTPL11218', 'KBio1_000455', 'KBio2_001872', 'KBio2_004440', 'KBio2_007008', 'KBio3_002203', 'OJGDCBLYJGHCIH-UHFFFAOYSA-', 'R05CB02', 'NINDS_000455', 'HMS2090K17', 'NA274', 'HY-B0372', 'N-(2-AMINO-3,5-DIBROMOBENZYL)-N-CYCLOHEXYL-N-METHYLAMINE', 'BDBM50239965', 's5943', 'AKOS000305902', 'DB09019', 'IDI1_000455', 'NCGC00178520-01', 'NCGC00178520-02', 'NCGC00178520-05', 'SBI-0051773.P002', 'CS-0112836', 'NS00000021', 'D07542', 'EN300-228940', 'AB00053644-02', 'AB00053644_03', 'AB00053644_04', 'A924042', 'Q239778', 'BRD-K47631482-003-02-1', 'BRD-K47631482-003-03-9', 'F2173-0412', '2,4-Dibromo-6-([cyclohexyl(methyl)amino]methyl)aniline #', '2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzenemathanamine', 'N-2-AMINO-3,5-DIBROMOBENZYL-N-CYCLOHEXYLMETHYLAMINE', '2-Amino-3,5-dibromo-N-cyclohexyl-N-methyl benzenemethanamine', 'InChI=1/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3', 'Bromhexine hydrochloride', '611-75-6', 'Bromhexine HCl', 'Bisolvon', 'Auxit', 'Broncokin', 'Viscolyt', 'Quentan', 'Bromhexine chloride', 'Bromohexine hydrochloride', '2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline hydrochloride', 'Bromhexine (hydrochloride)', 'Bromessina', 'Lisomucin', 'Bromohexine monohydrochloride', 'NA 274', 'Ophtolsol', 'Bromehexine hydrochloride', 'Bromihexine hydrochloride', 'UNII-YC2ZOM3Z8V', 'YC2ZOM3Z8V', 'NSC-758383', 'DTXSID0045886', 'CHEBI:31303', 'EINECS 210-280-8', 'MFCD00056626', 'NA-274', 'N-Cyclohexyl-N-methyl-(2-amino-3,5-dibromobenzyl)ammonium chloride', '2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline hydrochloride', 'DTXCID8025886', '2-Amino-N-cyclohexyl-3,5-dibromo-N-methylbenzylamine hydrochloride', 'N-(2-Amino-3,5-dibromobenzyl)-N-methyl-cyclohexylammonium chloride', 'Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, monohydrochloride', 'NSC 758383', '611-75-6 (HCl)', 'NCGC00095005-01', 'Benzylamine, 2-amino-N-cyclohexyl-3,5-dibromo-N-methyl-, hydrochloride', '3,5-Dibromo-N(sup alpha)-cyclohexyl-N(sup alpha)-methyltoluene-alpha,2-diamine monohydrochloride', 'N-(2-amino-3,5-dibromobenzyl)-N-methylcyclohexanaminium chloride', '3,5-dibromo-N(alpha)-cyclohexyl-N(alpha)-methyltoluene-alpha,2-diamine monohydrochloride', 'BROMHEXINE HYDROCHLORIDE (MART.)', 'BROMHEXINE HYDROCHLORIDE [MART.]', 'CAS-611-75-6', 'Toluene-alpha,2-diamine, 3,5-dibromo-N(sup alpha)-cyclohexyl-N-(sup alpha)-methyl-, monohydrochloride', 'Bromessina [Italian]', 'BROMHEXINE HYDROCHLORIDE (EP MONOGRAPH)', 'BROMHEXINE HYDROCHLORIDE [EP MONOGRAPH]', 'Hydrochloride, Bromhexine', 'Bromhexine Monohydrochloride', 'Monohydrochloride, Bromhexine', 'SR-05000001825', 'Bisolvon (TN)', 'Bromhexine hydrochloride [USAN:JAN]', 'BROMBENZONIUM', '2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine hydrochloride', 'SCHEMBL99613', 'Bromohexine Hydrochloride,(S)', 'SPECTRUM1503107', 'CHEMBL1319139', 'Bromhexine for system suitability', 'HY-B0372A', 'UCDKONUHZNTQPY-UHFFFAOYSA-N', 'HMS1922E19', 'Pharmakon1600-01503107', 'Tox21_111385', 'BROMHEXINE HYDROCHLORIDE [MI]', 'CCG-39304', 'N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexylamine hydrochloride', 'NSC758383', 's2060', 'BROMHEXINE HYDROCHLORIDE [JAN]', 'AKOS015906433', 'Tox21_111385_1', 'AC-6857', 'Bromhexine hydrochloride (JP17/USAN)', 'BROMHEXINE HYDROCHLORIDE [USAN]', 'KS-5253', 'BROMHEXINE HYDROCHLORIDE [WHO-DD]', 'NCGC00095005-02', 'NCGC00178520-03', 'SY046825', 'Bromhexine hydrochloride, >=98.0% (AT)', 'B4054', 'Bromhexine hydrochloride, analytical standard', 'FT-0603492', 'NS00021246', 'SW199599-2', 'D01778', 'D70838', 'EN300-651495', 'A833075', 'Q-200754', 'SR-05000001825-2', 'Q27114269', 'Bromhexine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)anilinehydrochloride', '2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride', '2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine monohydrochloride', 'Bromhexine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Bromhexine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Bromhexine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine hydrochloride, N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexylamine hydrochloride', '3,5-DIBROMO-N(SUP .ALPHA.)-CYCLOHEXYL-N(SUP .ALPHA.)-METHYLTOLUENE-.ALPHA.,2-DIAMINE MONOHYDROCHLORIDE', 'bromhexine', 'Bromhexine (hydrochloride)', '611-75-6']	373.999323	4.122980000000003	positive	mcedrug	pluskal_fda_drugs_5005_K8_id
PXWLVJLKJGVOKE-UHFFFAOYSA-N	PXWLVJLKJGVOKE	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C	Isopropyl Phenazone	['Isopropyl Phenazone', 'Propyphenazone', '479-92-5', 'isopropylantipyrine', '4-Isopropylantipyrine', 'Isopropylphenazone', 'Isopropyrine', 'Isopropylantipyrin', 'Larodon', 'Propifenazona', 'Propyphenazonum', 'Budirol', 'Cibalgina', 'Yoshipyrin', '1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one', '1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one', '1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one', 'Propyphenazon', '4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one', 'ANTIPYRINE, 4-ISOPROPYL-', 'CHEBI:135538', '3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-', 'OED8FV75PY', '4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one', '2,3-Dimethyl-4-isopropyl-1-phenyl-3H-pyrazolin-5-one', '3-Pyrazolin-5-one, 2,3-dimethyl-4-isopropyl-1-phenyl-', '3-Pyrazolin-5-one, 4-isopropyl-2,3-dimethyl-1-phenyl-', 'Isopropylantipyrinum', 'DTXSID6023529', '4-Isopropyl-2,3-dimethyl-1-phenyl-5-pyrazolone', 'Propyphenazone (4-Isopropylantipyrine)', '4-Isopropylantipyrine;Isopropylphenazone', 'Propyphenazone (INN)', 'NCGC00164612-01', 'Isopropchin', 'Propifenazone', '1,5-dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one', 'PROPYPHENAZONE [INN]', 'DTXCID503529', '4-Isopropyl-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one', 'Propifenazone [DCIT]', 'Causyth', '4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one', 'Propifenazona [INN-Spanish]', 'Propyphenazonum [INN-Latin]', 'CAS-479-92-5', '4-Isopropylphenazone', 'CCRIS 6716', 'Propyphenazone [INN:BAN:DCF]', 'EINECS 207-539-2', 'UNII-OED8FV75PY', 'BRN 0204533', 'Yoshipyrin (TN)', '5-Pyrazolone, 1-phenyl-2,3-dimethyl-4-isopropyl-', 'Propyphenazone,(S)', 'ChemDiv2_002457', 'Epitope ID:124928', 'PROPYPHENAZONE [MI]', 'Isopropylantipyrine (JP17)', 'SCHEMBL23393', '5-24-01-00408 (Beilstein Handbook Reference)', 'MLS004773970', 'CHEMBL28318', 'PROPYPHENAZONE [MART.]', 'PROPYPHENAZONE [WHO-DD]', 'ISOPROPYLANTIPYRINE [JAN]', 'PXWLVJLKJGVOKE-UHFFFAOYSA-', 'HMS1375P15', 'HY-A0273', 'Tox21_112233', 'MFCD00053368', 'PROPYPHENAZONE [EP MONOGRAPH]', 's5309', '1,5-dimethyl-4-(1-methylethyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one', 'AKOS001725335', 'Tox21_112233_1', 'CCG-266797', 'CS-5533', 'DB13524', 'NCGC00164612-02', 'AC-12099', 'BS-16890', 'Propyphenazone 1.0 mg/ml in Acetonitrile', 'SMR001495368', 'FT-0654525', 'I0656', 'NS00010501', 'D01380', 'D91192', 'Q425111', 'SR-01000536454', '4-Isopropylantipyrine, analytical reference material', 'SR-01000536454-1', 'W-106059', '4-ISOPROPYL-1,5-DIMETHYL-2-PHENYL-3-PYRAZOLONE', 'Propyphenazone, European Pharmacopoeia (EP) Reference Standard', '4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one #', 'Propyphenazone, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3', 'Isopropyl Phenazone', 'Propyphenazone', '479-92-5']	230.141913	3.208280000000001	positive	mcedrug	pluskal_fda_drugs_5005_K8_id
PEZPMAYDXJQYRV-UHFFFAOYSA-N	PEZPMAYDXJQYRV	NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1	NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1	Pixantrone	['Pixantrone', '144510-96-3', '6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione', 'BBR 2778', 'F5SXN2KNMR', 'BBR-2778', 'Pixuvri (TN)', '144675-97-8', '6,9-Bis((2-aminoethyl)amino)benzo(g)isoquinoline-5,10-dione', '6,9-bis((2-aminoethyl)amino)benzo[g]isoquinoline-5,10-dione', '6,9-bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione', 'Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-aminoethyl)amino)-', 'Benz[g]isoquinoline-5,10-dione, 6,9-bis[(2-aminoethyl)amino]-', '6,9-Aea-biqdo', 'UNII-F5SXN2KNMR', 'Pixantrone [USAN:INN:BAN]', 'PIXANTRONE [MI]', 'PIXANTRONE [INN]', 'Pixantrone (USAN/INN)', 'PIXANTRONE [USAN]', 'PIXANTRONE [MART.]', 'SCHEMBL7825', 'Pixantrone (BBR 2778)', 'PIXANTRONE [WHO-DD]', 'CHEMBL167731', 'GTPL7544', 'BBR2778', 'DTXSID10162744', 'CHEBI:135945', 'PEZPMAYDXJQYRV-UHFFFAOYSA-N', '5,8-Bis((2-aminoethyl)amino)-2-aza-anthracene-9,10-dione', '6,9-Bis((2-aminoethyl)amino)benz(g)isoquinoline-5,10-dione', 'BCP05981', 'EX-A8131', 'AKOS005145782', 'AM84406', 'DB06193', 'SB16817', 'NCGC00274280-01', 'AC-26441', 'HY-13727', 'NS00068592', 'D05522', 'A808224', 'EN300-18707593', 'Q7199690', '6,9-bis(2-azanylethylamino)benzo[g]isoquinoline-5,10-dione', '(6,9-bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione)', '6,9-BIS[(2-AMINOETHYL)AMINO]-5H,10H-BENZO[G]ISOQUINOLINE-5,10-DIONE', 'Pixantrone', 'Pixantrone', '144675-97-8']	325.153875	-0.3818599999999987	both	mcedrug	pluskal_fda_drugs_5005_K8_id
ODQWQRRAPPTVAG-GZTJUZNOSA-N	ODQWQRRAPPTVAG	CN(C)CCC=C1c2ccccc2COc2ccccc12	CN(C)CC/C=C1\c2ccccc2COc2ccccc12	doxepin	['doxepin', 'Doxepine', '(e)-doxepin', 'Doxepina', 'Doxepinum', '1668-19-5', 'Doxepinum [INN-Latin]', 'Doxepina [INN-Spanish]', 'trans-doxepin', 'MF 10', 'Sinequan', 'Doxepin, (E)-', 'CCRIS 9176', 'HSDB 3069', 'UNII-5ASJ6HUZ7D', '11-(3-(Dimethylamino)propylidene)-6H-dibenz(b,e)oxepine', 'Sinequan (TN)', '5ASJ6HUZ7D', '3607-34-9', '11-(3-Dimethylamino-propyliden)-6,11-dihydro-dibenz(b,e)oxipin', '11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz(b,e)oxipin', 'N,N-Dimethyldibenz(b,e)oxepin-delta(11(6H),gamma)-propylamine', '851NLB57HQ', 'Doxepin [USAN]', 'Doxepinum (INN-Latin)', 'Doxepina (INN-Spanish)', 'Dibenz(b,e)oxepin-delta(sup 11(6H)),gamma-propylamine, N,N-dimethyl-', '1-Propanamine, 3-dibenz(b,e)oxepin-11(6H)-ylidene-N,N-dimethyl-', 'Deptran', '(3e)-3-(Dibenzo[b,E]oxepin-11(6h)-Ylidene)-N,N-Dimethylpropan-1-Amine', 'Doxepin (INN)', '[11C]doxepin', '[11C]-doxepin', '(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine', 'Doxepin [INN:BAN]', 'NCGC00015344-03', 'CAS-1229-29-4', 'CHEBI:4710', 'DTXSID7022966', 'UNII-851NLB57HQ', 'Methyllactate', '1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-', 'NSC 108160', 'E-DOXEPIN', 'Tocris-0508', 'Prestwick2_000263', 'Prestwick3_000263', 'DOXEPIN, E-ISOMER', 'Lopac-D-4526', 'CHEMBL860', 'Doxepin [USAN:INN:BAN]', 'Lopac0_000339', 'BSPBio_000106', 'SCHEMBL116895', 'BPBio1_000118', 'DTXCID202966', 'GTPL1225', 'GTPL3958', '3-DIBENZO(B,E)OXEPIN-11(6H)-YLIDENE-N,N-DIMETHYLPROPAN-1-AMINE', 'HY-B0725A', 'D04AX01', 'DTXSID90859605', 'N06AA12', '(3E)-3-DIBENZO(B,E)OXEPIN-11(6H)-YLIDENE-N,N-DIMETHYLPROPAN-1-AMINE', 'ODQWQRRAPPTVAG-GZTJUZNOSA-N', 'BDBM112780', 'Dibenz(b,e)oxepin-delta(11(6H),gamma)-propylamine, N,N-dimethyl-', 'CCG-204434', 'SDCCGSBI-0050327.P002', 'NCGC00015344-01', 'NCGC00015344-02', 'NCGC00015344-04', 'NCGC00015344-12', 'NCGC00015344-16', 'NCGC00024623-01', 'NCGC00162127-01', 'US8629135, SW-07', 'CS-0013584', 'NS00098752', 'C06971', 'D07875', 'L000699', 'BRD-K36616567-003-01-5', 'BRD-K54462405-003-03-3', 'BRD-K54462405-003-16-5', 'Q27077103', 'DOXEPIN IS A CIS-TRANS (APPROXIMATELY 1:5) MIXTURE', '11-(3-(DIMETHYLAMINO)PROPYLIDENE)-6H-DIBENZ(B,E)0XEPINE', '1-PROPANAMINE, 3-DIBENZ(B,E)OXEPIN-11(6H)-YLIDENE-N,N-DIMETHYL-, (3E)-', '5EH', 'Doxepin (Hydrochloride)', '1229-29-4', 'doxepin', 'Doxepin (Hydrochloride)', '1229-29-4']	279.162314	3.335860000000002	positive	mcedrug	pluskal_fda_drugs_5005_K8_id
SFBODOKJTYAUCM-UHFFFAOYSA-N	SFBODOKJTYAUCM	CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2	CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2	ipriflavone	['ipriflavone', '35212-22-7', 'Osten', '7-Isopropoxyisoflavone', 'Osteofix', 'Yambolap', 'Iprosten', 'Ipriflavonum', 'Ipriflavona', 'Osteoquine', 'Ostivone', '7-Isopropoxy-3-phenyl-4H-1-benzopyran-4-one', '3-phenyl-7-propan-2-yloxychromen-4-one', '7-isopropoxy-3-phenyl-4H-chromen-4-one', 'Ipriflavone [INN:JAN]', 'Osten (TN)', 'Osteochin', 'TC 80', '7-(1-Methylethoxy)-3-phenyl-4H-1-benzopyran-4-one', 'FL 113', 'FL-113', '3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one', 'MLS000069470', '7-isopropyloxy-isoflavone', 'SMR000059060', '4H-1-Benzopyran-4-one, 7-(1-methylethoxy)-3-phenyl-', '80BJ7WN25Z', 'DTXSID5040679', 'CHEBI:31719', 'MFCD00221719', 'NSC-755888', 'NCGC00024094-04', 'Quinogin', 'DTXCID3020679', 'Ipriflavone (Osteofix)', 'Iprivone', 'Ipriflavonum [INN-Latin]', 'Ipriflavona [INN-Spanish]', 'CAS-35212-22-7', 'CCRIS 1920', 'BRN 4754346', 'UNII-80BJ7WN25Z', 'Ipriflavon', '(Ipriflavone)', 'Ipriflavone, INN', '7-isopropoxy-isoflavone', 'Ipriflavone (JAN/INN)', 'IPRIFLAVONE [MI]', 'Opera_ID_1176', 'IPRIFLAVONE [INN]', 'IPRIFLAVONE [JAN]', 'Ipriflavone (JP17/INN)', 'IPRIFLAVONE [VANDF]', 'Cambridge id 6663564', 'cid_3747', 'IPRIFLAVONE [MART.]', 'Oprea1_106310', 'Oprea1_275552', 'IPRIFLAVONE [WHO-DD]', 'MLS000759494', 'MLS001146879', 'MLS001424060', 'MLS006011644', 'SCHEMBL111472', '7-isopropoxy-3-phenyl-chromone', 'CHEMBL165790', 'Ipriflavone, analytical standard', 'BDBM43662', 'SFBODOKJTYAUCM-UHFFFAOYSA-', 'FL113', 'HMS2051J15', 'HMS2234M05', 'HMS3371E17', 'HMS3393J15', 'HMS3656K19', 'HMS3715D04', 'TC-80', 'TN-39', 'AMY25650', 'HY-N0094', 'Tox21_111532', 'Tox21_113172', 's2422', 'AKOS003627375', 'Tox21_111532_1', 'Tox21_113172_1', 'AC-8130', 'CCG-100963', 'CS-6395', 'DB13618', 'NC00213', 'NSC 755888', 'NCGC00018139-01', 'NCGC00018139-02', 'NCGC00018139-03', 'NCGC00018139-04', 'NCGC00018139-05', 'NCGC00018139-07', 'NCGC00018139-08', 'AS-12306', '3-phenyl-7-propan-2-yloxy-chromen-4-one', 'I0669', 'NS00010326', 'SW197593-2', '3-phenyl-7-propan-2-yloxy-1-benzopyran-4-one', 'D01338', 'D70301', 'AB00384280-21', 'A822650', 'SR-01000000042', 'Q1097778', 'SR-01000000042-2', '7-Isopropoxy-3-phenyl-4H-1-benzopyran-4-one, 97%', 'F0196-0909', 'InChI=1/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3', 'ipriflavone', 'Ipriflavone', '35212-22-7']	280.109944	3.876240000000003	positive	mcedrug	pluskal_fda_drugs_5005_K9_id
XKFPYPQQHFEXRZ-UHFFFAOYSA-N	XKFPYPQQHFEXRZ	Cc1cc(C(=O)NNCc2ccccc2)no1	Cc1cc(C(=O)NNCc2ccccc2)no1	isocarboxazid	"['isocarboxazid', '59-63-2', 'Marplan', 'Isocarboxazide', 'Enerzer', 'Isocarbonazid', 'Benazide', ""N'-Benzyl-5-methylisoxazole-3-carbohydrazide"", 'Isocarbossazide', 'Isocarboxyzid', 'Marplon', 'Isocarbossazide [DCIT]', 'Isocarboxazida', 'Isocarboxazidum', 'Maraplan', 'Ro 5-0831', ""N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide"", 'Isocarboxazide [INN-French]', 'Isocarboxazidum [INN-Latin]', 'Isocarboxazida [INN-Spanish]', 'Ro 5-0831/1', 'BMIH', '5-Methyl-3-isoxazolecarboxylic acid 2-benzylhydrazide', '3-Isoxazolecarboxylic acid, 5-methyl-, 2-(phenylmethyl)hydrazide', ""N'-Benzyl N-methyl-5-isoxazolecarboxylhydrazide-3"", 'CCRIS 9178', 'NSC 169893', 'EINECS 200-438-4', 'NSC-169893', 'BRN 0201295', 'Isocarboxazid (INN)', 'DTXSID4023171', '1-Benzyl-2-(5-methyl-3-isoxazolyl-carbonyl)hydrazine', 'UNII-34237V843T', '3-Isoxazolecarboxylic acid, 5-methyl-, 2-benzylhydrazide', '1-Benzyl-2-(5-methyl-3-isoxazolylcarbonyl)hydrazine', '59-63-2 (free base)', 'MLS003106729', 'RO-5-0831', 'DTXCID003171', 'Isocarboxazid [USP:INN:BAN]', '34237V843T', '4-27-00-03999 (Beilstein Handbook Reference)', 'NSC169893', 'CAS-59-63-2', 'NCGC00016267-01', 'ISOCARBOXAZID [INN]', 'Isocarboxazide (INN-French)', 'Isocarboxazidum (INN-Latin)', 'Isocarboxazida (INN-Spanish)', 'ISOCARBOXAZID (MART.)', 'ISOCARBOXAZID [MART.]', 'ISOCARBOXAZID (USP-RS)', 'ISOCARBOXAZID [USP-RS]', 'Isocarboxazid (USP:INN:BAN)', 'SMR001233334', 'Marplan (TN)', 'SR-01000841192', 'Isocarboxacid', 'Isocarboxazid (ICD)', 'Prestwick0_000795', 'Prestwick1_000795', 'Prestwick2_000795', 'Prestwick3_000795', 'ISOCARBOXAZID [MI]', 'SCHEMBL49562', 'BSPBio_000930', 'MLS002154005', 'ISOCARBOXAZID(200MG)', ""5-methyl-N'-(phenylmethyl)isoxazole-3-carbohydrazide"", 'SPBio_002869', 'ISOCARBOXAZID [WHO-DD]', 'BPBio1_001024', 'GTPL7204', 'CHEMBL1201168', 'WLN: T5NOJ C1 EVMM1R', 'CHEBI:93635', 'ISOCARBOXAZID (200 MG)', 'N06AF01', 'XKFPYPQQHFEXRZ-UHFFFAOYSA-N', 'BDBM163692', 'HMS1570O12', 'HMS2097O12', 'HMS2230E11', 'HMS3369G18', 'HMS3714O12', 'HMS3887K05', 'ISOCARBOXAZID [ORANGE BOOK]', 'Tox21_110336', 'AKOS016003091', 'CCG-220795', 'DB01247', 'NCGC00016267-02', 'NCGC00016267-03', 'NCGC00016267-06', 'AC-24841', 'HY-13929', 'MS-23317', 'Isocarboxazid (1.0 mg/mL in Acetonitrile)', 'AB00513923', 'CS-0008613', 'FT-0670438', 'NS00007049', '3-Isoxazolecarboxylic acid, 2-benzylhydrazide', 'D02580', ""N'-Benzyl-5-methyl-3-isoxazolecarbohydrazide #"", 'A914188', 'EN300-12578055', 'Q409595', 'SR-01000841192-2', 'SR-01000841192-3', '3-Isoxazolecarboxylic acid, 2-(phenylmethyl)hydrazide', ""5-methyl-N'-(phenylmethyl)-3-isoxazolecarbohydrazide"", 'BRD-K93332168-001-03-2', 'Z2044793215', 'Isocarboxazid 5-methyl-3-isoxazole-carboxylic acid 2-benzylhydrazide, AldrichCPR', 'isocarboxazid', 'Isocarboxazid', '59-63-2']"	231.100777	1.2534900000000002	positive	mcedrug	pluskal_fda_drugs_5005_K9_id
RFWZESUMWJKKRN-UHFFFAOYSA-N	RFWZESUMWJKKRN	Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1	Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1	Dapiprazole	['Dapiprazole', '72822-12-9', 'Dapiprazol', 'Glamidolo', 'Reversil', 'Dapirazol', 'Dapirazolum', 'Dapiprazole [INN]', 'dapiprazolum', 'Dapirazol [INN-Spanish]', 'Dapirazolum [INN-Latin]', 'Remydrial', 'UNII-5RNZ8GJO7K', '5RNZ8GJO7K', 'Dapiprazole (INN)', '5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine', 'CHEBI:51066', '3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine', 'DTXSID90223140', '72822-12-9 (free base)', '1,2,4-Triazolo(4,3-a)pyridine, 5,6,7,8-tetrahydro-3-(2-(4-(2-methylphenyl)-1-piperazinyl)ethyl)-', 'Dapiprazol [German]', 'Dapirazol (INN-Spanish)', 'Dapirazolum (INN-Latin)', '1-(2-methylphenyl)-4-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)piperazine', '5,6,7,8-TETRAHYDRO-3-(2-(4-O-TOLYL-1-PIPERAZINYL)ETHYL))-S-TRIAZOLO(4,3-A)PYRIDINE', '3-{2-[4-(2-methylphenyl)piperazin-1-yl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine', '5,6,7,8-TETRAHYDRO-3-(2-(4-(2-METHYLPHENYL)-1-PIPERAZINYL)ETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRIDINE', 'dapiprazolo', '3-(2-(4-(2-methylphenyl)piperazin-1-yl)ethyl)-5,6,7,8-tetrahydro(1,2,4)triazolo(4,3-a)pyridine', 'DAPIPRAZOLE [MI]', 'DAPIPRAZOLE [VANDF]', 'DAPIPRAZOLE [WHO-DD]', 'SCHEMBL152543', 'GTPL7155', 'CHEMBL1201216', 'DTXCID90145631', 'S01EX02', 'HY-A0142', 'AKOS024463973', 'DB00298', '3-(2-(4-(o-Tolyl)piperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine', 'NCGC00262927-03', 'CS-0017462', 'NS00009661', 'D07775', 'EN300-18563892', 'L000681', 'Q901963', '3-(2-(4-o-tolylpiperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine', 'Dapiprazole hydrochloride', '72822-13-0', 'Dapiprazole HCl', 'Rev-Eyes', 'Dapiprazole (hydrochloride)', 'DAPIPRAZOLEHYDROCHLORIDE', 'Dapiprazole monohydrochloride', 'AF 2139', 'UNII-DS9UJN1I0X', 'DS9UJN1I0X', 'DTXSID7048669', 'Dapiprazole hydrochloride [USAN]', 'AF-2139', 'DTXCID4028595', '3-(2-(4-(o-tolyl)piperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochloride', '72822-13-0 (HCl)', '1,2,4-Triazolo(4,3-a)pyridine, 5,6,7,8-tetrahydro-3-(2-(4-(2-methylphenyl)-1-piperazinyl)ethyl)-, monohydrochloride', '5,6,7,8-Tetrahydro-3-(2-(4-o-tolyl-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine monohydrochloride', 'Dapiprazole hydrochloride (USAN)', 'DAPIPRAZOLE HYDROCHLORIDE (MART.)', 'DAPIPRAZOLE HYDROCHLORIDE [MART.]', '5,6,7,8-TETRAHYDRO-3-(2-(4-(2-METHYLPHENYL)-1-PIPERAZINYL)ETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRIDINE MONOHYDROCHLORIDE', 'CAS-72822-13-0', '5,6,7,8-Tetrahydro-3-[2-[4-(2-methylphenyl)-1-piperazinyl]ethyl]-1,2,4-triazolo[4,3-a]pyridine', '5,6,7,8-Tetrahydro-3-[2-(4-O-tolyl-1-piperazinyl)ethyl]-S-triazolo[4,3-a]pyridine monohydrochloride', 'Rev-Eyes (TN)', 'Reversil Hydrochloride', 'Glamidolo Hydrochloride', 'SCHEMBL667604', 'CHEMBL1201044', 'HY-A0142A', 'HMS3746G11', 'BCP34410', 'Tox21_113035', 's5281', 'AKOS015966533', 'Tox21_113035_1', 'AC-8851', 'CCG-268185', 'CS-5720', 'DAPIPRAZOLE HYDROCHLORIDE [VANDF]', 'NCGC00262927-01', '3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochloride', '3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride', 'AS-16932', 'DAPIPRAZOLE HYDROCHLORIDE [WHO-DD]', 'DAPIPRAZOLE MONOHYDROCHLORIDE [MI]', 'Dapiprazole hydrochloride, >=98% (HPLC)', 'D03648', 'D82527', 'DAPIPRAZOLE HYDROCHLORIDE [ORANGE BOOK]', 'A837632', 'Q27276579', '3-(2-(4-(2-methylphenyl)-1-piperazinyl)ethyl)-5,6,7,8,-tetrahydro-1,2,4-triazolo(4,3-a)pyridine hydrochloride', '3-(2-(4-o-tolylpiperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochloride', '3-[2-[4-(2-methylphenyl)-1-piperazinyl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochloride', 'Dapiprazole', 'Dapiprazole (hydrochloride)', '72822-13-0']	325.226646	1.74278	positive	mcedrug	pluskal_fda_drugs_5005_K9_id
SAPNXPWPAUFAJU-UHFFFAOYSA-N	SAPNXPWPAUFAJU	CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1	CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1	LOFEPRAMINE	"['LOFEPRAMINE', 'Lopramine', '23047-25-8', 'Leo 640', 'Amplit', 'Gamanil', ""4'-Chlor-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenon"", 'OCA4JT7PAW', 'Ethanone, 1-(4-chlorophenyl)-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)-', '1-(4-Chlorophenyl)-2-((3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl)(methyl)amino)ethan-1-one', 'CHEBI:47782', 'Lofepramine (INN)', 'LOFEPRAMINE [INN]', '1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone', ""Acetophenone, 4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin5-yl)propyl)methylamino)-"", '1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone', 'Ethanone, 1-(4-chlorophenyl)-2-[[3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]methylamino]-', 'Lofepramina', 'Lofepraminum', 'Lomont', 'Lofepramine [INN:BAN]', 'Lofepraminum [INN-Latin]', 'Lofepramina [INN-Spanish]', ""4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin5-yl)propyl)methylamino)acetophenone"", ""4'-Chloro-2-[[3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]methylamino]acetophenone"", '1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone', 'HSDB 7184', 'UNII-OCA4JT7PAW', 'NCGC00166397-02', 'EINECS 245-396-8', 'DB 2182', ""4'-CHLORO-2-((3-(10,11-DIHYDRO-5H-DIBENZ(B,F)AZEPIN-5-YL)PROPYL)METHYLAMINO)ACETOPHENONE"", 'Lofepramine- Bio-X', 'Gamanil (Salt/Mix)', 'Gamonil (Salt/Mix)', 'Timelit (Salt/Mix)', 'Tymelyt (Salt/Mix)', 'LOFEPRAMINE [MI]', 'LOFEPRAMINE [JAN]', 'LOFEPRAMINE [HSDB]', 'SCHEMBL35028', 'LOFEPRAMINE [WHO-DD]', 'CHEMBL87708', 'GTPL7551', 'DTXSID2023220', 'BDBM82437', 'SAPNXPWPAUFAJU-UHFFFAOYSA-N', 'HMS3269O19', 'HMS3413F21', 'HMS3677F21', 'HMS3715L16', 'NSC_3947', 'Lofepramin hydrochloride (Salt/Mix)', 'AKOS024457158', 'CCG-221257', 'DB13411', 'NCGC00166397-01', 'NCGC00166397-03', '1-(4-Chlorophenyl)-2-[[3-(10,11-dihydro-5H-dibenz(Z)[b,f]azepin-5-yl)propyl]methylamino]ethanone', 'BL164630', 'HY-12390', 'US8629135, SW-06', 'CAS_23047-25-8', 'CS-0011244', 'FT-0670832', 'NS00004691', 'D08140', 'AB00698521-05', 'A854424', 'L000944', 'Q368941', 'J-014957', 'Z2681890859', '1-(4-Chlorophenyl)-2-[[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino]ethanone #', 'N-Methyl-N(4-chlorobenzoylmethyl)-3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propylamine hydrochloride', 'LOFEPRAMINE', 'Lofepramine', '23047-25-8']"	418.181191	4.856150000000005	missing	mcedrug	pluskal_fda_drugs_5005_K9_id
GLVAUDGFNGKCSF-UHFFFAOYSA-N	GLVAUDGFNGKCSF	Sc1c2[nH]cnc2ncn1	Sc1c2[nH]cnc2ncn1	6-MERCAPTOPURINE MONOHYDRATE	['6-MERCAPTOPURINE MONOHYDRATE', '6112-76-1', '6-Mercaptopurine hydrate', 'Mercaptopurine hydrate', 'Mercaptopurine Monohydrate', '6H-Purine-6-thione, 1,7-dihydro-, monohydrate', 'Purine-6-thiol monohydrate', '1,7-dihydro-6H-purine-6-thione hydrate', '6,7-dihydro-3H-purine-6-thione hydrate', '7H-purine-6-thiol hydrate', '1,7-Dihydro-6H-purine-6-thione monohydrate', '6-Mercaptopurine (6-MP) Monohydrate', '6-PURINETHIOL MONOHYDRATE', 'Purine-6-thiol, monohydrate', 'MFCD03854445', 'CCRIS 5819', 'E7WED276I5', '6112-76-1 (hydrate)', 'CHEBI:31822', 'Purin-6-thiol, monohydrat', '6-Merkaptopurin, monohydrat', 'UNII-E7WED276I5', 'Mercaptopurine hydrate;6-MP hydrate', 'Purixan', 'AI3-25013', '6H-Purin-6-thion, monohydrat', 'Purinethol (TN)', 'NSC-759614', '1,7-dihydro-6H-purine-6-thione--water (1/1)', '1,7-Dihydro-6H-purin-6-thion, monohydrat', '1H-purine-6(7H)-thione hydrate', 'EC 612-090-4', '1,7-dihydro-6H-purine-6-thione hydrate (1:1)', '6-Mercaptopurinemonohydrate', 'MERCAPTOPURINE [MART.]', 'MERCAPTOPURINE [USP-RS]', 'SMR000875320', 'MERCAPTOPURINE [EP IMPURITY]', 'MERCAPTOPURINE [USP MONOGRAPH]', '7H-PURINE-6-THIOL MONOHYDRATE', 'Purin-6-thiol, monohydrat [Czech]', '6-Merkaptopurin, monohydrat [Czech]', '6H-Purin-6-thion, monohydrat [Czech]', 'MERCAPTOPURINE MONOHYDRATE [EP MONOGRAPH]', '1,7-Dihydro-6H-purin-6-thion, monohydrat [Czech]', '3,7-dihydropurine-6-thione;hydrate', 'Purixan (TN)', '6H-Purine-6-thione, 1,2,3,9-tetrahydro-, hydrate (1:1)', 'Mercaptopurine [USP:INN:BAN:JAN]', '6-THIOHYPOXANTHINE MONOHYDRATE', 'Mercaptopurine (USP)', '6-Mercaptopurine,(S)', 'Mercaptopurin Monohydrat', 'LEUKERIN MONOHYDRATE', '6-mercaptopurin-mono-hydrat', '9H-purine-6-thiol hydrate', '6-mercapto-purine monohydrate', '6-mercaptopurine mono-hydrate', '6-Mercaptopurine, monohydrate', 'MLS001335961', 'MLS001335962', 'MERCAPTOPURINE [VANDF]', 'SCHEMBL141410', 'SCHEMBL157654', 'Mercaptopurine hydrate (JP17)', 'Mercaptopurine impurity standard', 'MERCAPTOPURINE [WHO-DD]', 'MERCAPTOPURINE [WHO-IP]', 'CHEMBL1200751', 'KUC107850AP', 'WFFQYWAAEWLHJC-UHFFFAOYSA-N', 'HMS2233O12', 'HMS3369M01', '6-Mercaptopurine monohydrate, 98%', 'KSC-09-277A', 'MERCAPTOPURINE [ORANGE BOOK]', 'MERCAPTOPURINE HYDRATE [JAN]', 'AC8105', 'HY-13677A', 'MFCD01461928', 's4504', 'AKOS009158932', 'AKOS015896904', 'AKOS016339563', 'AKOS024306763', 'MERCAPTOPURINUM [WHO-IP LATIN]', 'AB16826', 'AC-4229', 'CCG-266359', 'CS-8139', 'KS-5286', '3,7-dihydro-6H-purine-6-thione hydrate', '6-MERCAPTOPURINE MONOHYDRATE [MI]', 'SY036772', '1,4,5,7-tetrahydropurine-6-thione;hydrate', 'FT-0621176', 'EN300-61518', 'D00161', 'M-2690', 'A833061', '3-BROMO-5-METHYLADAMANTANE-1-CARBOXYLICACID', 'Q27114691', 'Z2569252111', 'Mercaptopurine, British Pharmacopoeia (BP) Reference Standard', 'Mercaptopurine, United States Pharmacopeia (USP) Reference Standard', 'Mercaptopurine impurity standard, British Pharmacopoeia (BP) Reference Standard', 'Mercaptopurine, Pharmaceutical Secondary Standard; Certified Reference Material', '6-MERCAPTOPURINE MONOHYDRATE', '6-Mercaptopurine hydrate', '6112-76-1']	152.015667	0.1051699999999998	both	mcedrug	pluskal_fda_drugs_5005_K9_id
AZSRSNUQCUDCGG-UHFFFAOYSA-N	AZSRSNUQCUDCGG	C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	Mobocertinib	['Mobocertinib', '1847461-43-1', 'TAK-788', 'AP32788', 'TAK788', 'AP-32788', 'Exkivity', 'Mobocertinib [INN]', '39HBQ4A67L', 'Mobocertinib [USAN]', 'propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate', 'Mobocertinib(TAK-788)', 'UNII-39HBQ4A67L', 'Isopropyl 2-((5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenyl)amino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', '1-Methylethyl 2-[[4-[[2-(dimethylamino)ethyl]methylamino]-2-methoxy-5-[(1-oxo-2-propen-1-yl)amino]phenyl]amino]-4-(1-methyl-1H-indol-3-yl)-5-pyrimidinecarboxylate', '5-Pyrimidinecarboxylic acid, 2-((4-((2-(dimethylamino)ethyl)methylamino)-2-methoxy-5-((1-oxo-2-propen-1-yl)amino)phenyl)amino)-4-(1-methyl-1H-indol-3-yl)-, 1-methylethyl ester', 'Propan-2-yl 2-(5-(acryloylamino)-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyanilino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', 'example 94 (WO2015195228A1)', 'example 94 [WO2015195228A1]', 'propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', 'Mobocertinib (TAK788)', 'Mobocertinib [USAN:INN]', 'MOBOCERTINIB [WHO-DD]', 'CHEMBL4650319', 'SCHEMBL17373133', 'GTPL10468', 'TAK 788', 'BDBM368374', 'DTXSID201336749', 'EGFR/HER2 Inhibitor TAK-788', 'BCP31045', 'EX-A3392', 'US10227342, Example 10', 'XYC46143', 'MFCD32669806', 'NSC825519', 's6813', 'TAK-788;AP32788', 'WHO 11183', 'AKOS040759315', 'AT30193', 'NSC-825519', 'AC-36436', 'AP 32788', 'MS-30474', 'HY-135815', 'CS-0114256', 'D81621', 'A934607', 'TAK-788;TAK 788; TAK788; AP32788; AP-32788; AP 32788', 'Isopropyl 2-(5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenylamino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate', 'Mobocertinib', 'Mobocertinib', '1847461-43-1']	585.306353	2.2270000000000003	positive	mcedrug	pluskal_fda_drugs_5005_K9_id
SFNSLLSYNZWZQG-VQIMIIECSA-N	SFNSLLSYNZWZQG	CN1CCC(NC(=O)Nc2ccc(C#N)cc2)CC1c1nc2ccccc2[nH]1	CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1	Glasdegib	"['Glasdegib', '1095173-27-5', 'PF-04449913', 'PF 04449913', '1-((2R,4R)-2-(1H-benzo[d]iMidazol-2-yl)-1-Methylpiperidin-4-yl)-3-(4-cyanophenyl)urea', 'glasdegibum', 'UNII-K673DMO5H9', '1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea', 'K673DMO5H9', 'C21H22N6O', 'Glasdegib (PF-04449913)', 'PF-4449913', 'PF-913', 'CHEMBL2043437', 'Glasdegib(PF-04449913)', 'CHEBI:145428', ""N-((2R,4R)-2-(1H-BENZIMIDAZOL-2-YL)-1-METHYLPIPERIDIN-4-YL)-N'-(4-CYANOPHENYL)UREA"", ""UREA, N-((2R,4R)-2-(1H-BENZIMIDAZOL-2-YL)-1-METHYL-4-PIPERIDINYL)-N'-(4-CYANOPHENYL)-"", 'Glasdegib [USAN:INN]', '1-((2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl)-3-(4-cyanophenyl)urea', ""N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N'-(4-cyanophenyl)urea"", ""Urea, N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N'-(4-cyanophenyl)-"", 'GLASDEGIB [INN]', 'GLASDEGIB [MI]', 'Glasdegib (USAN/INN)', 'GLASDEGIB [USAN]', 'GLASDEGIB [WHO-DD]', 'PF-04449913;Glasdegib', 'GTPL8201', 'SCHEMBL2068480', 'EX-A858', 'L01XX63', 'SFNSLLSYNZWZQG-VQIMIIECSA-N', 'DTXSID201025881', 'AMY38164', 'VTB17327', 'BDBM50385635', 'MFCD25976839', 'NSC775772', 'AKOS027324121', 'CCG-268350', 'DB11978', 'NSC-775772', 'NCGC00378600-02', 'AC-35176', 'BS-14357', 'HY-16391', 'NS00072929', 'PF04449913', 'S7160', 'D10636', 'EN300-18161184', 'J-690029', 'Q27077810', '3-[(2R,4R)-2-(1H-1,3-benzodiazol-2-yl)-1-methylpiperidin-4-yl]-1-(4-cyanophenyl)urea', ""N-[(2R,4R)-2-(1H-Benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N'-(4-cyanophenyl)urea"", '4-[(2R)-2-[(1R)-2,2,2-Trifluoro-1-hydroxyethyl]-1-pyrrolidinyl]-2-(trifluoromethyl)-benzonitrile', 'Glasdegib', 'Glasdegib', '1095173-27-5']"	374.185509	2.4731300000000003	both	mcedrug	pluskal_fda_drugs_5005_K9_id
FNHKPVJBJVTLMP-UHFFFAOYSA-N	FNHKPVJBJVTLMP	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Regorafenib	['Regorafenib', '755037-03-7', 'BAY 73-4506', 'Stivarga', '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide', 'Regorafenibum', 'BAY73-4506', 'Regorafenib (BAY 73-4506)', 'BAY-73-4506', '4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'UNII-24T2A1DOYB', 'REGORAFENIB ANHYDROUS', '24T2A1DOYB', 'CHEBI:68647', 'Bay-734506', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'CHEMBL1946170', 'DTXSID60226441', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)-3-fluorophenoxy)-n-methylpyridine-2-carboxamide', 'Regorafenib-13C-d3', 'Stivarga (TN)', 'Regorafenib (BAY73-4506,Fluoro-Sorafenib)', 'UNII-MGN125FS9D', 'BAY73-4506 hydrochloride', 'REGORAFENIB (USP-RS)', 'CHEBI:68646', 'DTXSID70144349', 'REGORAFENIB (USP MONOGRAPH)', 'Regorafenib [INN]', 'Regorafenib [USAN:INN]', 'C21H15ClF4N4O3', 'Fluoro-Sorafenib', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl}amino)-3-fluorophenoxy)-N-methylpyridine-2-carboxamide', 'REGORAFENIB [MI]', 'Regorafenib (USAN/INN)', 'REGORAFENIB [VANDF]', 'REGORAFENIB [WHO-DD]', 'MLS006010303', 'Regorafenib crystalline form I', 'SCHEMBL432230', 'Regorafenib,BAY 73-4506', 'GTPL5891', 'DTXCID8066840', 'DTXCID60148932', 'EX-A058', 'L01XE21', 'BCPP000352', 'HMS3654K16', 'HMS3672E15', '755037-03-7 , Regorafenib', 'BCP02105', 'BKD17855', 'BDBM50363397', 'MFCD16038047', 'NSC763932', 'NSC800865', 's1178', 'AKOS015951107', 'AM81251', 'BCP9000384', 'CCG-269571', 'CS-0170', 'DB08896', 'NSC-763932', 'NSC-800865', 'SB16819', 'NCGC00263138-01', 'NCGC00263138-13', 'NCGC00263138-19', '2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '835621-08-4', 'AC-25075', 'AC-31116', 'AS-16304', 'HY-10331', 'SMR004701370', 'FT-0674338', 'NS00040710', 'R0142', 'SW218097-2', 'cas:835621-07-3;Regorafenib hydrochloride', 'A25020', 'D10138', 'AB01565826_02', 'SR-01000941571', 'Q3891664', 'SR-01000941571-1', 'BRD-K16730910-001-02-4', 'Z2235801830', '755037-03-7 (anhydrous); 1019206-88-2 (hydrate)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide', '4{4-[3-(4-chloro-3-trifluoromethylphenyl)-ureido]-3-fluorophenoxy}-pyridine-2-carboxylic acid methylamide', 'Regorafenib;1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(2-fluoro-4-(2-(methylcarbamoyl)pyridin-4-yloxy)phenyl)urea', 'Regorafenib', 'Regorafenib', '755037-03-7']	482.076881	3.893340000000001	both	mcedrug	pluskal_fda_drugs_5005_K9_id
RKLNONIVDFXQRX-UHFFFAOYSA-N	RKLNONIVDFXQRX	O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1	bromperidol	"['bromperidol', '10457-90-6', 'Impromen', 'Bromoperidol', '4-(4-(4-bromophenyl)-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one', 'R 11333', '4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one', 'NSC-759275', ""4-(4-(4-Bromophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone"", ""4-(4-(p-Bromophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone"", 'R 11,333', 'LYH6F7I22E', '4-[4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone', 'DTXSID0022690', 'Tesoprel', 'R-11333', '1-Butanone, 4-(4-(4-bromophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-', '4-(4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone', 'NCGC00016692-01', 'Azurene', 'CAS-10457-90-6', '4-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one', ""BUTYROPHENONE, 4-(4-(p-BROMOPHENYL)-4-HYDROXYPIPERIDINO)-4'-FLUORO-"", 'C21H23BrFNO2', 'DTXCID102690', 'Bromperidolum', 'Bromperidolum [INN-Latin]', '1-Butanone, 4-[4-(4-bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-', ""4-[4-(p-Bromophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone;4-[4-(p-Bromophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone"", 'SR-05000001811', 'EINECS 233-943-3', 'UNII-LYH6F7I22E', 'CC 2489', 'BRN 1552256', 'Impromen (TN)', 'Bromperidol [USAN:INN:BAN:JAN]', 'Prestwick_781', 'BROMPERIDOL [MI]', ""4-(4-(p-Bromophenyl)-4-hydroxypiperidinol)-4'-fluorobutyrophenone"", 'Prestwick0_000509', 'Prestwick1_000509', 'Prestwick2_000509', 'Prestwick3_000509', 'BROMPERIDOL [INN]', 'BROMPERIDOL [JAN]', 'BROMPERIDOL [USAN]', 'BROMPERIDOL [MART.]', 'SCHEMBL43755', 'BROMPERIDOL [WHO-DD]', 'BSPBio_000437', '5-21-02-00382 (Beilstein Handbook Reference)', 'MLS002153852', 'CHEMBL28218', 'SPBio_002358', 'Bromperidol (JAN/USAN/INN)', 'BPBio1_000481', 'BDBM81484', 'CHEBI:31305', 'BROMPERIDOL [EP MONOGRAPH]', 'HMS1569F19', 'HMS2093J06', 'HMS2096F19', 'HMS2230O05', 'HMS3370C12', 'HMS3713F19', 'Pharmakon1600-01505972', 'CAS_2448', 'HY-B0901', 'NSC_2448', 'Tox21_110565', 'NSC759275', 'PDSP1_001125', 'PDSP2_001109', 'AKOS015914052', 'Tox21_110565_1', 'CCG-213579', 'DB12401', 'NSC 759275', 'NCGC00016692-02', 'NCGC00016692-05', 'NCGC00179558-01', 'MS-27369', 'SMR001233211', 'SBI-0206864.P001', 'NS00002733', 'D01101', 'F85189', 'A896205', 'EN300-19767176', 'L000662', 'R-11333R-11333', 'J-001195', 'Q4973749', 'SR-05000001811-1', 'SR-05000001811-3', 'BRD-K78643075-001-03-3', 'BRD-K78643075-001-06-6', 'BROMPERIDOL DECANOATE IMPURITY G [EP IMPURITY]', 'Bromperidol, European Pharmacopoeia (EP) Reference Standard', '1-Butanone, 4-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-', '4-[4-(4-Bromo-phenyl)-4-hydroxy-piperidin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one', '4-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one', 'Bromperidol; 4-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one', 'bromperidol', 'Bromperidol', '10457-90-6']"	419.089619	4.425280000000003	positive	mcedrug	pluskal_fda_drugs_5005_K10_id
MHWLWQUZZRMNGJ-UHFFFAOYSA-N	MHWLWQUZZRMNGJ	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	nalidixic acid	['nalidixic acid', '389-08-2', 'Nalidixate', 'Nalidixin', 'NegGram', 'Nevigramon', 'Uronidix', 'Innoxalon', 'Nalidixan', 'Nalitucsan', 'Sicmylon', 'Unaserus', 'Nalidic acid', 'Nalidixinic acid', 'Wintomylon', 'Dixiben', 'Dixinal', 'Jicsron', 'Nalurin', 'Naxuril', 'Cybis', 'Nalix', 'Nogram', 'Urisal', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', 'Uroman', 'Betaxina', 'Kusnarin', 'Nalidicron', 'Nicelate', 'Specifen', 'Specifin', 'Urodixin', 'Narigix', 'Negram', 'Poleon', 'Uralgin', 'Uriben', 'Uriclar', 'Uroneg', 'Uropan', 'Naldixic acid', 'Acide nalidixique', 'Acide nalidixico', 'Acido nalidixico', 'NSC-82174', 'WIN 18,320', 'Acidum nalidixicum', 'Eucistin', '1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid', 'Acido nalidissico', 'Nalidixane', 'NCI-C56199', '1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid', '3-Carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one', '1,4-Dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid', '1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-', '3-Carboxy-1-ethyl-7-methyl-1,8-naphthidin-4-one', 'MFCD00006884', 'CCRIS 2365', 'Acide nalidixique [INN-French]', 'Acido nalidixico [INN-Spanish]', 'Acidum nalidixicum [INN-Latin]', 'HSDB 3241', '1-Ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid', 'EINECS 206-864-7', 'UNII-3B91HWA56M', 'WIN-18320', '1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure', 'BRN 0750515', '3B91HWA56M', 'DTXSID3020912', 'CHEBI:100147', 'NSC82174', 'Acide 1-etil-7-metil-1,8-naftiridin-4-one-3-carbossilico', 'Nalidixic acid (NegGram)', 'DTXCID70912', 'MLS000028504', 'Win 18320', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', '5-25-07-00384 (Beilstein Handbook Reference)', 'NCGC00018181-08', 'SMR000058264', 'Wintron', 'Nalidixic acid [USAN:USP:INN:BAN:JAN]', '1,4-Dihydro-1-ethyl-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid', 'Acid, Nalidixic', 'Nalidixic acid 100 microg/mL in Acetonitrile', 'Acido nalidissico [DCIT]', 'Acide nalidixico [Italian]', 'Acide nalidixique [French]', 'NALIDIXIC ACID (MART.)', 'NALIDIXIC ACID [MART.]', 'Acide nalidixique (INN-French)', 'Acido nalidixico (INN-Spanish)', 'Acidum nalidixicum (INN-Latin)', '1-Ethyl-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid', 'Nalidixic', 'NALIDIXIC ACID (EP IMPURITY)', 'NALIDIXIC ACID [EP IMPURITY]', 'NALIDIXIC ACID (USP IMPURITY)', 'NALIDIXIC ACID [USP IMPURITY]', 'CAS-389-08-2', 'Nalidixic acid (USAN:USP:INN:BAN:JAN)', 'NegGram (TN)', 'wil 18,320', 'Innoxalomn', 'Nalidixinsaure', 'Eucisten', 'nalidixic-acid', 'SR-01000003086', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-(1,8)naphthyridine-3-carboxylic acid', '1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure [German]', 'Acide 1-etil-7-metil-1,8-naftiridin-4-one-3-carbossilico [Italian]', 'NALIDIXICACID', 'WIN 183203', 'CHEMBL5', 'Spectrum_000918', 'Maybridge1_007101', 'Opera_ID_1064', 'Prestwick0_000187', 'Prestwick1_000187', 'Prestwick2_000187', 'Prestwick3_000187', 'Spectrum2_001360', 'Spectrum3_000075', 'Spectrum4_000817', 'Spectrum5_001540', 'Nalidixic acid, >=98%', 'UPCMLD-DP129', 'N-1200', 'NALIDIXIC ACID [MI]', 'NCIOpen2_004342', 'Lopac0_000837', 'Oprea1_010545', 'SCHEMBL21736', 'BSPBio_000113', 'BSPBio_001889', 'KBioGR_001333', 'KBioSS_001398', 'NALIDIXIC ACID [INN]', 'NALIDIXIC ACID [JAN]', 'MLS001148578', 'MLS002303041', 'MLS004820190', 'MLS006011875', '1-ethyl-7-methyl-4-oxo-1', 'BIDD:GT0529', 'DivK1c_000058', 'NALIDIXIC ACID [HSDB]', 'NALIDIXIC ACID [USAN]', 'SPECTRUM1500756', 'SPBio_001579', 'SPBio_002034', 'NALIDIXIC ACID [VANDF]', 'BPBio1_000125', 'NALIDIXIC ACID [WHO-DD]', 'UPCMLD-DP129:001', 'BDBM21691', 'GTPL12773', 'HMS500C20', 'HMS561K17', 'KBio1_000058', 'KBio2_001398', 'KBio2_003966', 'KBio2_006534', 'KBio3_001109', 'J01MB02', 'NINDS_000058', 'HMS1921G10', 'HMS2092K04', 'HMS2232H24', 'HMS3259O13', 'HMS3374G11', 'HMS3656K05', 'Pharmakon1600-01500756', 'Nalidixic acid (JP17/USP/INN)', 'Nalidixic acid, analytical standard', 'HY-B0398', 'Tox21_110835', 'Tox21_201477', 'Tox21_302754', 'CCG-39298', 'NALIDIXIC ACID [ORANGE BOOK]', 'NSC757432', '1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxilic acid', 'AKOS000120074', 'Tox21_110835_1', 'DB00779', 'NC00494', 'NSC-757432', 'SDCCGSBI-0050814.P004', 'IDI1_000058', 'NCGC00018181-01', 'NCGC00018181-02', 'NCGC00018181-03', 'NCGC00018181-04', 'NCGC00018181-05', 'NCGC00018181-06', 'NCGC00018181-07', 'NCGC00018181-09', 'NCGC00018181-10', 'NCGC00018181-12', 'NCGC00018181-13', 'NCGC00021730-03', 'NCGC00021730-04', 'NCGC00021730-05', 'NCGC00021730-06', 'NCGC00021730-07', 'NCGC00256581-01', 'NCGC00259028-01', 'AS-13289', 'NCI60_041807', 'SMR004703506', 'SY049448', 'WLN: T66 BN EV JNJ B2 DVQ I1', 'Nalidixic acid 100 microg/mL in Methanol', 'SBI-0050814.P003', 'Nalidixic acid 1000 microg/mL in Methanol', '1, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-', 'BB 0242389', 'FT-0603390', 'N0490', 'NS00009829', 'S2328', 'SW219624-1', '1-Ethyl-1,8-naphthyridine-3-carboxilic acid', '1-Ethyl-1,8-naphthyridine-3-carboxylic acid', 'EN300-20573', 'VU0239598-6', 'C05079', 'D00183', 'D91720', 'Nalidixic acid, meets USP testing specifications', 'Q281082', 'SR-01000003086-4', 'SR-01000003086-6', 'BRD-K47886988-323-03-0', 'Nalidixic acid, Antibiotic for Culture Media Use Only', 'SR-01000003086-10', 'F0850-6751', 'Z104478940', '3-CARBOXY-1-ETHYL-7-METHYL-1,8-NAPTHIDIN-4-ONE', '1-ethyl-7-methyl-4-oxo-[1,8]naphthyridine-3-carboxylic acid', 'Nalidixic acid, European Pharmacopoeia (EP) Reference Standard', 'Nalidixic acid, United States Pharmacopeia (USP) Reference Standard', '1,8-Naphthyridine-3-carboxylic acid,1-ethyl-1,4-dihydro-7-methyl-4-oxo-', '1-ETHYL-7-METHYL-1,4-DIHYDRO-1,8-NAPTHYRIDIN-4-ONE-CARBOXYLIC ACID', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naph thyridine-3-carboxylic acid', '1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic  acid', '1-ETHYL-1,4-DIHYDRO-7-METHYL-4-OXO-1,8-NAPTHYRIDINE-3-CARBOXYLIC ACID', '1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID', 'InChI=1/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17', 'nalidixic acid', 'Nalidixic acid', '389-08-2']	232.084792	1.7850699999999995	positive	mcedrug	pluskal_fda_drugs_5005_K10_id
JGCMEBMXRHSZKX-UHFFFAOYSA-N	JGCMEBMXRHSZKX	CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1	CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1	Macitentan	"['Macitentan', '441798-33-0', 'Opsumit', 'ACT-064992', 'Actelion-1', 'ACT 064992', 'ACT064992', 'macitentanum', 'UNII-Z9K9Y9WMVL', 'Z9K9Y9WMVL', ""N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide"", 'CHEBI:76607', ""N-(5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-N'-propylsulfamide"", 'DTXSID50196063', '5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine', 'Macitentan (Actelion-1,ACT-064992)', ""N-(5-(4-Bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)-N'-propylsulfamide"", ""n-(5-(4-bromophenyl)-6-(2-(5-bromopyrimidin-2-yloxy)ethoxy)pyrimidin-4-yl)-n'-propylaminosulfonamide"", '{[5-(4-BROMOPHENYL)-6-{2-[(5-BROMOPYRIMIDIN-2-YL)OXY]ETHOXY}PYRIMIDIN-4-YL]SULFAMOYL}(PROPYL)AMINE', 'Macitentan [INN]', ""N-(5-(4-BROMOPHENYL)-6-(2-((5-BROMOPYRIMIDIN-2-YL)OXI)ETHOXY)PYRIMIDIN-4-YL)-N'-PROPYLSULFURIC DIAMIDE"", ""N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'- propylsulfamide"", ""SULFAMIDE, N-(5-(4-BROMOPHENYL)-6-(2-((5-BROMO-2-PYRIMIDINYL)OXY)ETHOXY)-4-PYRIMIDINYL)-N'-PROPYL-"", 'Macitentan [USAN:INN]', ""Sulfamide, N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propyl-"", 'Macitentan- Bio-X', 'Opsumit (TN)', 'MACITENTAN [MI]', 'MACITENTAN [JAN]', 'Macitentan (JAN/USAN)', 'MACITENTAN [USAN]', 'MACITENTAN [VANDF]', 'MACITENTAN [WHO-DD]', 'MLS006011174', 'GTPL7352', 'SCHEMBL1445625', 'CHEMBL2103873', 'MACITENTAN [ORANGE BOOK]', 'C02KX04', 'DTXCID60118554', 'EX-A544', 'JGCMEBMXRHSZKX-UHFFFAOYSA-N', 'HMS3653N06', 'HMS3747E09', 'cas:441798-33-0;Macitentan', 'BCP05309', 'BDBM50395626', 'MFCD17167076', 's8051', 'AKOS024463406', 'AM81244', 'CCG-270155', 'CS-0686', 'DB08932', 'SB14841', 'NCGC00346456-01', 'NCGC00346456-05', 'AC-30102', 'AS-74590', 'BM162771', 'HY-14184', 'SMR004702943', 'FT-0696675', 'NS00072551', 'SW219473-1', 'ACT 064992; ACT-064992', 'D10135', 'EN300-7404089', 'Q6724151', ""N-(5-(4-Bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)-N'-propylsulfuric  diamide"", ""N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)-oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide"", ""N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'-propylsulfuric diamide"", ""Sulfamide, N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propyl-; N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide; ACT 064992; Macitentan; Opsumit; Propylsulfamic acid N-[5-(4-bromophenyl)-6-[2-[(5-bromopyrimidin-2-yl)oxy]ethoxy]pyrimidin-4-yl]amide"", 'Macitentan', 'Macitentan', '441798-33-0']"	585.963348	1.88725	both	mcedrug	pluskal_fda_drugs_5005_K10_id
MWOOGOJBHIARFG-UHFFFAOYSA-N	MWOOGOJBHIARFG	COc1c(O)ccc(C=O)c1	COc1c(O)ccc(C=O)c1	vanillin	['vanillin', '4-Hydroxy-3-methoxybenzaldehyde', '121-33-5', 'Vanillaldehyde', 'Vanillic aldehyde', 'p-Vanillin', 'Lioxin', 'Vanilline', 'Vanilla', '3-Methoxy-4-hydroxybenzaldehyde', '4-Hydroxy-m-anisaldehyde', '2-Methoxy-4-formylphenol', 'Zimco', 'Benzaldehyde, 4-hydroxy-3-methoxy-', 'p-Hydroxy-m-methoxybenzaldehyde', '4-Hydroxy-3-methoxy-benzaldehyde', 'Methylprotocatechuic aldehyde', '4-Formyl-2-methoxyphenol', 'Vanilin', 'Vanillin (natural)', '4-Hydroxy-5-methoxybenzaldehyde', 'm-Anisaldehyde, 4-hydroxy-', 'Protocatechualdehyde, methyl-', 'FEMA No. 3107', 'vaniline', 'Rhovanil', 'Protocatechualdehyde 3-methyl ether', 'Vanillin (NF)', 'NSC 15351', 'm-Methoxy-p-hydroxybenzaldehyde', 'CCRIS 2687', 'Vanillin Melting Point Standard', 'HSDB 1027', 'Vanillin, natural', 'EINECS 204-465-2', 'NSC-15351', 'NSC-48383', 'Vanillin [NF]', 'NSC-403658', 'UNII-CHI530446X', 'BRN 0472792', 'Vanillin (Standard)', 'CHEBI:18346', '4-hydroxy-3-methoxy-benzyldehyde', 'AI3-00093', 'NPLC-0145', 'CHI530446X', 'MFCD00006942', 'CHEMBL13883', 'DTXSID0021969', 'VANILLIN (METHOXY-13C)', 'EC 204-465-2', 'H-0264', '4-08-00-01763 (Beilstein Handbook Reference)', 'NSC15351', '4-HYDROXY,3-METHOXY-BENZALDEHYDE', 'NCGC00091645-03', '4-hydroxy-3-methoxybenzaldehyde (vanillin)', 'VANILLIN (II)', 'VANILLIN [II]', 'VANILLIN (MART.)', 'VANILLIN [MART.]', 'WLN: VHR DQ CO1', 'Vanillin [USAN]', 'DTXCID301969', 'VANILLIN (EP MONOGRAPH)', 'VANILLIN [EP MONOGRAPH]', 'Vanillinum', 'Oleoresin vanilla', 'Vanilla oleoresin', 'CAS-121-33-5', '3-methoxy-4-hydroxy-benzaldehyde', 'oleo-Resins vanilla', 'V55', 'Vanillin sodium salt', 'VANILLIN [FHFI]', 'VANILLIN [HSDB]', 'VANILLIN [INCI]', 'FEMA Number 3107', 'oleo-Resins vanilla-bean', 'VANILLIN [FCC]', '4-Hydroxy-3-methoxybenzaldehyde(Vanilline)', 'VANILLIN [MI]', 'VANILLIN [VANDF]', 'methyl-Protocatechualdehyde', 'bmse000343', 'bmse000597', 'bmse010006', 'Methylprotcatechuic aldehyde', 'VANILLIN [USP-RS]', 'VANILLIN [WHO-DD]', 'SCHEMBL1213', 'MLS002303069', 'BIDD:ER0330', 'Vanillin, puriss., 99.5%', 'GTPL6412', 'SGCUT00016', '4-hydroxy 3-methoxybenzaldehyde', 'METHYLPROTOCATECHUALDEHYDE', 'FEMA 3107', 'HY-N0098R', 'Vanilla oleoresin (vanilla SPP)', '3-methoxy-4-hydroxy benzaldehyde', '4-hydroxy-3-methoxy benzaldehyde', 'VANILLIN, NATURAL [FHFI]', '3-methoxy-4-hydroxy benzoaldehyde', 'Vanillin, ReagentPlus(R), 99%', '4-hydroxy-3-(methoxy)benzaldehyde', 'HMS3651D20', 'HMS3885K07', 'Vanillin, >=97%, FCC, FG', '4-hydoxy-3-(methyloxy)benzaldehyde', 'BCP29943', 'HY-N0098', 'NSC48383', 'STR01001', 'to_000089', 'Tox21_113534', 'Tox21_201925', 'Tox21_300352', '4-hydoxy-3-(methyloxy)benz aldehyde', 'BDBM50177405', 'MFCD08702848', 'NSC403658', 's3071', 'AKOS000118929', 'Tox21_113534_1', 'CCG-266230', 'CS-W020052', 'Vanillin, tested according to Ph.Eur.', 'NCGC00091645-01', 'NCGC00091645-02', 'NCGC00091645-04', 'NCGC00091645-05', 'NCGC00091645-07', 'NCGC00254468-01', 'NCGC00259474-01', 'Vanillin, natural, >=97%, FCC, FG', 'AC-10370', 'BP-10602', 'NCI60_001085', 'SMR000156285', 'SY224451', 'Vanillin 1000 microg/mL in Acetonitrile', 'Vanillin, JIS special grade, >=98.0%', 'Vanillin, Vetec(TM) reagent grade, 98%', '3-Methoxy-4-hydroxybenzaldehyde (vanillin)', 'AM20060497', 'CS-0694801', 'H0264', 'NS00009754', 'SW219190-1', 'V0080', 'EN300-18281', 'vanillin (3-methoxy-4-hydroxy- benzaldehyde)', 'A19444', 'C00755', 'D00091', 'Q33495', '4-Hydroxy-3-methoxybenzaldehyde inclusion complex', 'Vanillin (83 degrees C) Melting Point Standard', '4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin', '4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0)', 'AC-907/21098004', 'Q-100102', 'Vanillin, TraceCERT(R), certified reference material', 'Z57772449', 'F2190-0587', 'Vanillin, European Pharmacopoeia (EP) Reference Standard', '1-(AMINOMETHYL)-CYCLOPROPANECARBOXYLICACIDETHYLESTER', 'Mettler-Toledo Calibration substance ME 51143093, Vanillin', 'Vanillin, United States Pharmacopeia (USP) Reference Standard', 'NSC 15351;NSC-15351; NSC15351 pound>>4-Hydroxy-3-methoxybenzaldehyde', 'Vanillin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H', 'Vanillin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard', 'Mettler-Toledo Calibration substance ME 51143093, Vanillin, traceable to primary standards (LGC)', 'Vanillin melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'vanillin', 'Vanillin', '121-33-5']	152.047344	0.2337699999999999	missing	mcedrug	pluskal_fda_drugs_5005_K10_id
OOGJQPCLVADCPB-HXUWFJFHSA-N	OOGJQPCLVADCPB	Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1	Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1	tolterodine	['tolterodine', '124937-51-5', '(+)-Tolterodine', 'Tolterodinum', 'Detrusitol', 'Kabi 2234', 'Tolterodine tartrate', 'R-(+)-Tolterodine', 'S-(-)-Tolterodine', 'Tolterodina', 'Kabi-2234', 'Urotrol', 'Tolterodine [INN]', 'Tolterodinum [INN-Latin]', 'UNII-WHE7A56U7K', '(R)-(+)-Tolterodine', 'Tolterodina [INN-Spanish]', 'WHE7A56U7K', 'Tolterodine L-Tartrate', 'PNU 200583', 'CHEBI:9622', 'DTXSID3023687', '(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol', '2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'CHEMBL1382', 'Phenol, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-', 'DTXCID703687', '2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol', 'NCGC00159519-02', 'Unidet', 'Tolterodinum (INN-Latin)', 'Tolterodina (INN-Spanish)', '(r)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-methylphenol', '2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'Phenol, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-methyl-', '2-[3-[Bis(1-Methylethyl)Amino]-1-Phenylpropyl]-4-Methyl Phenol Monohydrobromide', 'Tolterodine (racemate)', 'SMR000596518', 'CAS-124937-51-5', 'MFCD07771985', 'PHA-686464B', 'tolterodin', '(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol', '2-((1R)-3-(diisopropylamino)-1-phenylpropyl)-4-methylphenol', 'Tolterodine [USAN:INN:BAN]', '2-[(1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl]-4-methylphenol', '(R)-2,3-BIS(1-METHYLETHYL)AMINO-1-PHENYLPROPYL-4-METHYLPHENOL', 'TolterodineL-tartrate', 'Tolterondine Tartrate', 'TOLTERODINE [MI]', 'Tolterodine (USAN/INN)', 'TOLTERODINE [USAN]', 'TOLTERODINE [VANDF]', 'SCHEMBL3064', 'GTPL360', 'TOLTERODINE [WHO-DD]', 'MLS001195620', 'MLS001304745', 'BIDD:GT0318', 'G04BD07', '2-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol monohydrobromide', 'OOGJQPCLVADCPB-HXUWFJFHSA-N', 'HMS2230E24', 'AMY17772', 'HY-A0024', 'tolterodine extended release capsules', 'Tox21_111737', '2-{(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl}-4-methylphenol', 'BDBM50165008', 'AKOS015841711', 'AKOS015895578', 'Tox21_111737_1', 'AC-3472', 'CS-1799', 'DB01036', 'KS-5165', 'NCGC00159519-04', 'NCGC00263557-01', 'C07750', 'D00646', 'H10328', 'AB00698547-12', 'AB00698547_13', 'EN300-1709733', 'Q424312', 'J-005184', 'Q-200223', '2-[(1r)3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol', '(+)-(R)-3-(2-hydroxy-5-methylphenyl)-N,N-diisopropyl-3-phenylpropylamine', '2-[(1R)-3-[BIS(1-METHYLETHYL)AMINO]-1-PHENYLPROPYL]-4-METHYL-PHENOL TARTRATE', 'PNU-200583 racemate; PNU 200583 racemate; PNU200583 racemate; ()-Tolterodine; Racemic tolterodine', 'tolterodine', 'Tolterodine', '124937-51-5']	325.240565	4.714880000000005	positive	mcedrug	pluskal_fda_drugs_5005_K10_id
MRBDMNSDAVCSSF-UHFFFAOYSA-N	MRBDMNSDAVCSSF	Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1	Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1	phentolamine	"['phentolamine', '50-60-2', 'Regitine', 'Fentolamin', 'Regitin', 'Dibasin', 'Fentolamina', 'Phentolaminum', 'Rogitine', 'Phenotolamine', 'Phentalamine', 'Regitipe', 'C 7337 Ciba', 'Phentolamin', 'Fentolamina [INN-Spanish]', 'Phentolaminum [INN-Latin]', '2-(N-(m-Hydroxyphenyl)-p-toluidinomethyl)imidazoline', 'Regitina', '3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol', 'C 7337', 'HSDB 3382', '2-(m-Hydroxy-N-p-tolylanilinomethyl)-2-imidazoline', 'EINECS 200-053-1', '3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol', 'Phentolamine mesylas', '2-((N-(m-Hydroxyphenyl)-p-toluidino)methyl)-2-imidazoline', 'UNII-Z468598HBV', ""2-(N'-p-Tolyl-N'-m-hydroxyphenylaminomethyl)-2-imidazoline"", 'BRN 0272944', 'Phentolamine (INN)', 'CHEBI:8081', 'DTXSID4023462', 'Z468598HBV', 'Phenol, m-(N-(2-imidazolin-2-ylmethyl)-p-toluidino)-', '2-Imidazoline, 2-((N-(m-hydroxyphenyl)-p-toluidino)methyl)-', 'Phenol, 3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(4-methylphenyl)amino)-', 'MLS000040874', 'DTXCID703462', '3-{[(4,5-Dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol', '5-25-09-00365 (Beilstein Handbook Reference)', 'NCGC00016311-10', 'SMR000058051', 'PHENTOLAMINE [INN]', 'Fentolamina (INN-Spanish)', 'Phenol, 3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-', 'Phentolaminum (INN-Latin)', 'Phentolamine [INN:BAN]', 'Fentolamine', '3-((4,5-DIHYDRO-1H-IMIDAZOL-2-YLMETHYL)(4-METHYLPHENYL)AMINO)PHENOL', '3-[[(4,5-dihydro-1h-imidazol-2-yl)methyl](4-methylphenyl)amino]phenol', 'CAS-50-60-2', 'C-7337', 'phentol amine', '3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphenyl)amino]phenol', 'Rogitine (Salt/Mix)', 'Spectrum_000077', '3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid', 'Opera_ID_116', 'Prestwick0_000230', 'Prestwick1_000230', 'Prestwick2_000230', 'Prestwick3_000230', 'Spectrum3_000788', 'Spectrum4_000899', 'Spectrum5_001704', 'PHENTOLAMINE [MI]', 'CHEMBL597', 'PHENTOLAMINE [HSDB]', 'cid_5775', 'SCHEMBL5653', 'PHENTOLAMINE [VANDF]', 'Lopac0_000982', 'Ryzumvi (opthalmic solution)', 'BSPBio_000279', 'BSPBio_001435', 'BSPBio_002496', 'GTPL502', 'KBioGR_001338', 'KBioSS_000477', 'cid_91430', 'MLS001201741', 'DivK1c_000807', 'PHENTOLAMINE [WHO-DD]', 'SPBio_002200', 'BPBio1_000307', 'BCBcMAP01_000014', 'BDBM31046', 'KBio1_000807', 'KBio2_000477', 'KBio2_003045', 'KBio2_005613', 'KBio3_001716', 'C04AB01', 'V03AB36', 'NINDS_000807', 'HMS1791H17', 'HMS1989H17', 'HMS2089E03', 'HMS2235D17', 'HMS3372H21', 'HMS3402H17', 'Tox21_110364', 'AKOS004119917', 'Tox21_110364_1', 'CCG-205062', 'DB00692', 'SDCCGSBI-0050955.P005', 'CAS-73-05-2', 'IDI1_000807', 'SMP1_000236', 'NCGC00016311-01', 'NCGC00016311-02', 'NCGC00016311-03', 'NCGC00016311-04', 'NCGC00016311-05', 'NCGC00016311-06', 'NCGC00016311-07', 'NCGC00016311-08', 'NCGC00016311-09', 'NCGC00016311-11', 'NCGC00016311-12', 'NCGC00016311-13', 'NCGC00016311-14', 'NCGC00016311-15', 'NCGC00016311-16', 'NCGC00016311-17', 'NCGC00016311-19', 'NCGC00016311-33', 'NCGC00021804-06', 'NCGC00021804-07', 'NCGC00021804-08', 'NCGC00021804-09', 'NCGC00021804-10', 'HY-12717', 'SBI-0050955.P004', 'CS-0012293', 'FT-0603219', 'NS00007720', 'EN300-51916', '2-((N-(m-Hydroxyphenyl)-p-toluidino)methyl)-', 'D08362', 'AB00053768-28', 'AB00053768_29', 'AB00053768_30', 'A828197', 'L001116', 'Q420360', 'm-[N-(2-Imidazolin-2-ylmethyl)-p-toluidino]phenol', 'W-105944', 'BRD-K90333595-001-02-8', 'BRD-K90333595-003-04-0', 'Z732246520', ""2-(N-p'-Tolyl-N-(m'-hydroxyphenyl)aminomethyl)imidazoline"", '2-[N-(3-Hydroxyphenyl)-p-toluidinomethyl]-2-imidazolidine', '3-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol #', '3-[N-(2-imidazolin-2-ylmethyl)-4-methyl-anilino]phenol;hydrochloride', '3-[N-(2-imidazolin-2-ylmethyl)-4-methyl-anilino]phenol;mesylic acid', '3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphenyl)amino]phenol;methanesulfonic acid', '3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methyl-anilino]phenol; methanesulfonic acid', 'Phentolamine mesylate', '65-28-1', 'phentolamine mesilate', 'Phentolamine methanesulfonate', 'Phentolamine (mesylate)', 'OraVerse', 'Regitine mesylate', 'Phentolamine methanesulfonate salt', 'Regitin methanesulphonate', 'Regitine methanesulfonate', 'Mesylate phentolamine', 'Phentolamine methanesulphonate', 'CCRIS 9022', 'EINECS 200-604-6', 'NV-101', 'UNII-Y7543E5K9T', 'Y7543E5K9T', '3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol methanesulfonate', 'Phentolamine mesylate (USP)', 'Phentolamine mesylate [USP]', 'm-(N-(2-Imidazolin-2-ylmethyl)-p-toluidino)phenol monomethanesulfonate (salt)', 'MLS000069487', 'Phenol, 3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(4-methylphenyl)amino)-, monomethanesulfonate (salt)', 'DTXSID60215315', 'MFCD00134201', 'Phenol,3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-,monomethanesulfonate (salt)', 'SMR000059054', 'Phenol, m-(N-(2-imidazolin-2-ylmethyl)-p-toluidino)-, monomethanesulfonate (salt)', 'Vasomax', 'PHENTOLAMINE MESILATE (MART.)', 'PHENTOLAMINE MESILATE [MART.]', 'PHENTOLAMINE MESYLATE (USP-RS)', 'PHENTOLAMINE MESYLATE [USP-RS]', 'M-(N-(2-IMIDAZOLIN-2-YLMETHYL)-P-TOLUIDINO)PHENOL MONOMETHANESULPHONATE (SALT)', 'Phenol, m-[N-(2-imidazolin-2-ylmethyl)-p-toluidino]-, methanesulfonate (1:1)', 'PHENOL, 3-(((4,5-DIHYDRO-1H-IMIDAZOL-2-YL)METHYL)(4-METHYLPHENYL)AMINO)-, MONOMETHANESULPHONATE (SALT)', 'PHENTOLAMINE MESILATE (EP MONOGRAPH)', 'PHENTOLAMINE MESILATE [EP MONOGRAPH]', 'PHENTOLAMINE MESYLATE (USP MONOGRAPH)', 'PHENTOLAMINE MESYLATE [USP MONOGRAPH]', 'Phentolamine mesilate [INN:BAN]', 'Vasofem', 'Regitin mesylate', 'SR-01000000055', 'Regitine (TN)', 'Z-Max', 'RYZUMVI', 'Mesilate, Phentolamine', 'Mesylate, Phentolamine', 'Opera_ID_1599', 'Lopac-P-7561', 'Phentolamine Meslate,(S)', 'SCHEMBL40852', 'Methanesulfonate, Phentolamine', 'MLS001076484', 'Phentolamine, methyl sulfonate', 'REGID_for_CID_91430', 'CHEMBL1200873', 'HY-B0362A', 'DTXCID60137806', 'Phentolamine mesilate (JAN/INN)', 'HMS2233A24', 'HMS3263E05', 'HMS3373D03', 'HMS3655B13', 'HMS3884A22', 'PHENTOLAMINE MESILATE [JAN]', 'BCP09845', 'Tox21_500982', 'PHENTOLAMINE MESYLATE [VANDF]', 's2038', '3-Fluoropyridine-4-boronicacidhydrate', 'AKOS007930193', 'PHENTOLAMINE MESILATE [WHO-DD]', 'AC-7472', 'CCG-222286', 'LP00982', '3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol; methanesulfonic acid', 'NCGC00016195-01', 'NCGC00016195-02', 'NCGC00094282-01', 'NCGC00261667-01', 'AS-13800', 'PHENTOLAMINE METHANESULFONATE [MI]', 'PHENTOLAMINE MESYLATE [ORANGE BOOK]', 'EU-0100982', 'FT-0603267', 'NS00078829', 'P1985', 'SW196637-3', 'D00509', 'P 7561', 'T72782', 'A835046', 'EN300-19630478', 'SR-01000000055-3', 'W-104799', 'Q27294332', 'Phentolamine methanesulfonate salt, >=98% (TLC), powder', 'Phentolamine mesilate, British Pharmacopoeia (BP) Reference Standard', '2-[N-(m-Hydroxyphenyl)-p-toluidinomethyl]imidazoline Methanesulfonate', '2-[N-(m-Hydroxyphenyl)-p-toluidinomethyl]imidazoline, methanesulfonate', 'Phentolamine mesilate, European Pharmacopoeia (EP) Reference Standard', 'Phentolamine mesylate, United States Pharmacopeia (USP) Reference Standard', ""2-(N-p'-Tolyl-N-(m'-hydroxyphenyl)aminomethyl)imidazoline Monomethanesulfonate"", '3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenolmethanesulfonate', '3-[[(4,5-Dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]phenol methanesulfonate', '3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphenyl)amino]phenol; methanesulfonic acid', '3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate', 'Phentolamine mesilate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Phentolamine Mesylate, Pharmaceutical Secondary Standard; Certified Reference Material', '3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol; methanesulfonic acid', 'phentolamine', 'Phentolamine (mesylate)', '65-28-1']"	281.152812	1.56208	both	mcedrug	pluskal_fda_drugs_5005_K10_id
FNHKPVJBJVTLMP-UHFFFAOYSA-N	FNHKPVJBJVTLMP	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1	Regorafenib	['Regorafenib', '755037-03-7', 'BAY 73-4506', 'Stivarga', '4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide', 'Regorafenibum', 'BAY73-4506', 'Regorafenib (BAY 73-4506)', 'BAY-73-4506', '4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'UNII-24T2A1DOYB', 'REGORAFENIB ANHYDROUS', '24T2A1DOYB', 'CHEBI:68647', 'Bay-734506', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide', 'CHEMBL1946170', 'DTXSID60226441', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)amino)-3-fluorophenoxy)-n-methylpyridine-2-carboxamide', 'Regorafenib-13C-d3', 'Stivarga (TN)', 'Regorafenib (BAY73-4506,Fluoro-Sorafenib)', 'UNII-MGN125FS9D', 'BAY73-4506 hydrochloride', 'REGORAFENIB (USP-RS)', 'CHEBI:68646', 'DTXSID70144349', 'REGORAFENIB (USP MONOGRAPH)', 'Regorafenib [INN]', 'Regorafenib [USAN:INN]', 'C21H15ClF4N4O3', 'Fluoro-Sorafenib', '4-(4-(((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl}amino)-3-fluorophenoxy)-N-methylpyridine-2-carboxamide', 'REGORAFENIB [MI]', 'Regorafenib (USAN/INN)', 'REGORAFENIB [VANDF]', 'REGORAFENIB [WHO-DD]', 'MLS006010303', 'Regorafenib crystalline form I', 'SCHEMBL432230', 'Regorafenib,BAY 73-4506', 'GTPL5891', 'DTXCID8066840', 'DTXCID60148932', 'EX-A058', 'L01XE21', 'BCPP000352', 'HMS3654K16', 'HMS3672E15', '755037-03-7 , Regorafenib', 'BCP02105', 'BKD17855', 'BDBM50363397', 'MFCD16038047', 'NSC763932', 'NSC800865', 's1178', 'AKOS015951107', 'AM81251', 'BCP9000384', 'CCG-269571', 'CS-0170', 'DB08896', 'NSC-763932', 'NSC-800865', 'SB16819', 'NCGC00263138-01', 'NCGC00263138-13', 'NCGC00263138-19', '2-Pyridinecarboxamide,4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '835621-08-4', 'AC-25075', 'AC-31116', 'AS-16304', 'HY-10331', 'SMR004701370', 'FT-0674338', 'NS00040710', 'R0142', 'SW218097-2', 'cas:835621-07-3;Regorafenib hydrochloride', 'A25020', 'D10138', 'AB01565826_02', 'SR-01000941571', 'Q3891664', 'SR-01000941571-1', 'BRD-K16730910-001-02-4', 'Z2235801830', '755037-03-7 (anhydrous); 1019206-88-2 (hydrate)', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-', '4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide', '4{4-[3-(4-chloro-3-trifluoromethylphenyl)-ureido]-3-fluorophenoxy}-pyridine-2-carboxylic acid methylamide', 'Regorafenib;1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(2-fluoro-4-(2-(methylcarbamoyl)pyridin-4-yloxy)phenyl)urea', 'regorafenib monohydrate', '1019206-88-2', 'Regorafenib hydrate', 'Regorafenib (monohydrate)', 'Regorafenib hydrate [JAN]', 'BAY 73-4506 monohydrate', '4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate', 'MGN125FS9D', 'Regorafenib hydrate (JAN)', '2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-3-fluorophenoxy)-N-methyl-, hydrate (1:1)', '4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide hydrate', '4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-n-methylpyridine-2-carboxamide;hydrate', 'REGORAFENIB [USP-RS]', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide hydrate', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide monohydrate', '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide--water (1/1)', 'REGORAFENIB [USP MONOGRAPH]', 'REGORAFENIB [USAN]', 'BAY-734506 monohydrate', 'C21H17ClF4N4O4', 'SCHEMBL2554008', 'AMY9175', 'BAY 73-4506 (monohydrate)', 'REGORAFENIB [ORANGE BOOK]', 'BCP06668', 'BAY-73-4506 MONOHYDRATE', 'EX-A058-1', 'HY-10331A', 'MFCD17170366', 's5077', 'Regorafenib monohydrateBAY 73-4506', 'AKOS025401817', 'CCG-269698', 'CS-1205', 'Regorafenib monohydrateBAY 73-4506?', 'SB16820', 'AC-25914', 'AS-75083', '4599H', 'REGORAFENIB MONOHYDRATE [EP MONOGRAPH]', 'D10137', 'F15268', 'A854964', 'Q27137075', '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, hydrate (1:1); Regorafenib Monohydrate', '4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide monohydrate', '4-{4-[({[4-chloro-3-(trifluoromethyl)-phenyl]amino}carbonyl)amino]-3-fluorophenoxy}-N-methylpyridine-2-carboxamide monohydrate', 'Regorafenib', 'Regorafenib (monohydrate)', '1019206-88-2']	482.076881	3.893340000000001	both	mcedrug	pluskal_fda_drugs_5005_K10_id
RZNUIYPHQFXBAN-XLIONFOSSA-N	RZNUIYPHQFXBAN	CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12	C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12	Evocalcet	['Evocalcet', '870964-67-3', 'Evocalcet [INN]', 'MT-4580', 'KHK-7580', 'KHK7580', 'E58MLH082P', '4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneaceticAcid', '2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid', '4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic Acid', 'Benzeneacetic acid, 4-((3S)-3-(((1R)-1-(1-naphthalenyl)ethyl)amino)-1-pyrrolidinyl)-', '2-(4-((S)-3-(((R)-1-(naphthalen-1-yl)ethyl)amino)pyrrolidin-1-yl)phenyl)acetic acid', '2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid', 'UNII-E58MLH082P', 'Evocalcet?', 'H43', 'Orkedia (TN)', 'Evocalcet (JAN/INN)', 'EVOCALCET [JAN]', 'EVOCALCET [MI]', 'EVOCALCET [WHO-DD]', 'GTPL9042', 'CHEMBL4297621', 'SCHEMBL14668291', 'KHK7580KHK7580', 'DTXSID101132784', 'VJB96467', 'AKOS040741717', 'DB12388', 'KHK7580; MT-4580', 'HY-17613', 'MS-26062', 'CS-0014698', 'NS00073438', 'D11063', 'Q27077250', '(4-((3S)-3-(((1R)-1-(1-Naphthyl)ethyl)amino)-1-pyrrolidinyl)phenyl)acetic acid', 'Evocalcet', 'Evocalcet', '870964-67-3']	374.199428	3.4779500000000025	positive	mcedrug	pluskal_fda_drugs_5005_K10_id
DRLFMBDRBRZALE-UHFFFAOYSA-N	DRLFMBDRBRZALE	COc1cc2c(cc1)[nH]cc2CCNC(C)=O	COc1cc2c(cc1)[nH]cc2CCNC(C)=O	Melatonin	['Melatonin', '73-31-4', 'Melatonine', 'N-Acetyl-5-methoxytryptamine', 'Circadin', 'N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide', '5-Methoxy-N-acetyltryptamine', 'Melatol', 'N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide', 'Melovine', '8041-44-9', 'Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-', 'N-[2-(5-methoxyindol-3-yl)ethyl]acetamide', 'N-acetyl-5-methoxy-tryptamine', 'CCRIS 3472', 'NSC 113928', 'Acetamide, N-(2-(5-methoxyindol-3-yl)ethyl)-', 'UNII-JL5DK93RCL', 'JL5DK93RCL', 'Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-', 'N-(2-(5-Methoxyindol-3-yl)ethyl)acetamide', 'EINECS 200-797-7', 'NSC-56423', '5-methoxy n-acetyl-tryptamine', 'NSC-113928', 'BRN 0205542', 'DTXSID1022421', 'CHEBI:16796', 'HSDB 7509', 'BCI-049', 'CHEMBL45', 'MFCD00005655', 'NSC113928', 'J5.258B', 'DTXCID002421', 'Melatonex', 'Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]-', 'Melatonin (JAN)', '5-22-12-00042 (Beilstein Handbook Reference)', 'NSC56423', 'CAS-73-31-4', 'NCGC00015680-11', 'MELATONIN [JAN]', 'MELATONIN (MART.)', 'MELATONIN [MART.]', 'MELATONIN (USP-RS)', 'MELATONIN [USP-RS]', 'Melatonina', 'Melapure', 'Posidorm', 'Primex', 'WLN: T56 BMJ D2MV1 GO1', '[3H]melatonin', 'Melatonina (TN)', '[3H]-melatonin', 'ML1', 'SMR000326666', 'N-(2-(5-methoxyindol-3-yl)ethyl)-Acetamide', 'N-[2-(5-methoxyindol-3-yl)ethyl]-Acetamide', 'N-[2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide', 'SR-01000075559', 'somease', '[3H]MLT', 'Melatobel', 'Melaxen', 'Melatonine;', '3-(n-acetyl-2-aminoethyl)-5-methoxyindole', 'Guna-dermo', 'Amerix Melatonin', 'Safrel Melatonin', 'Melatonin Phenolic', 'Melatobel (TN)', 'TNP00300', 'Melatonin1527', 'Prestwick_312', 'N-[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-acetamide', 'Therapeutic Melatonin', 'Spectrum_000185', 'MELATONIN [DSC]', 'Guna-dermo (Salt/Mix)', 'MELATONIN [MI]', 'MELATONIN [HSDB]', 'MELATONIN [INCI]', 'Prestwick0_000458', 'Prestwick1_000458', 'Prestwick2_000458', 'Prestwick3_000458', 'Spectrum2_001344', 'Spectrum3_001393', 'Spectrum4_000066', 'Spectrum5_001745', 'Lopac-M-5250', 'MELATONIN [VANDF]', 'M1105', 'ChemDiv2_003916', 'M 5250', 'M-1200', 'M-1250', 'Melatonin, >=99.5%', 'MELATONIN [WHO-DD]', 'Lopac0_000787', 'Oprea1_104553', 'Oprea1_814234', 'SCHEMBL19018', 'BSPBio_000536', 'BSPBio_003006', 'GTPL224', 'KBioGR_000591', 'KBioSS_000665', 'MELATONIN [EMA EPAR]', 'Acetamide, {N-[2-(5-methoxyindol-3-yl)ethyl]-}', 'MLS000859594', 'MLS001055382', 'MLS001240204', 'BIDD:ER0618', 'DivK1c_000353', 'SPECTRUM1500690', 'SPBio_001527', 'SPBio_002475', 'Melatonin (synth.) ultra-pure', 'MELATONIN [GREEN BOOK]', 'BDBM9019', 'BPBio1_000590', 'GTPL1357', 'Melatonin Rapid Release Gelcaps', 'Acetamide, {N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-}', 'HMS501B15', 'KBio1_000353', 'KBio2_000665', 'KBio2_003233', 'KBio2_005801', 'KBio3_002226', 'Melatonin 1.0 mg/ml in Methanol', 'NINDS_000353', '3-N-Acetyl-5-methoxyl tryptamine', 'GLXC-25215', 'HMS1380B22', 'HMS1569K18', 'HMS1921E04', 'HMS2089F09', 'HMS2096K18', 'HMS2233D23', 'HMS3262M16', 'HMS3370J20', 'HMS3413P14', 'HMS3654A22', 'HMS3677P14', 'HMS3713K18', 'HMS3884M05', 'Melatonin (synth.) standard-grade', 'AMY33320', 'BCP28154', 'HY-B0075', 'Tox21_110195', 'Tox21_201527', 'Tox21_302926', 'Tox21_500787', 'CCG-38837', 'HSCI1_000400', 'Melatonin, powder, >=98% (TLC)', 'Melatonin Rapid Release Gelcaps 5 mg', 'AKOS000276269', 'Tox21_110195_1', 'CS-1769', 'DB01065', 'KS-1454', 'LP00787', 'SDCCGMLS-0065812.P001', 'SDCCGMLS-0065812.P002', 'SDCCGSBI-0050765.P003', 'IDI1_000353', 'IDI1_002631', 'SMP2_000309', 'N-acetyl-5-methoxy-tryptamine Melatonine', 'NCGC00015680-01', 'NCGC00015680-02', 'NCGC00015680-03', 'NCGC00015680-04', 'NCGC00015680-05', 'NCGC00015680-06', 'NCGC00015680-07', 'NCGC00015680-08', 'NCGC00015680-09', 'NCGC00015680-10', 'NCGC00015680-12', 'NCGC00015680-13', 'NCGC00015680-14', 'NCGC00015680-15', 'NCGC00015680-16', 'NCGC00015680-18', 'NCGC00015680-35', 'NCGC00090727-01', 'NCGC00090727-02', 'NCGC00090727-03', 'NCGC00090727-04', 'NCGC00090727-05', 'NCGC00090727-06', 'NCGC00090727-07', 'NCGC00090727-08', 'NCGC00090727-09', 'NCGC00256404-01', 'NCGC00259077-01', 'NCGC00261472-01', 'AC-10019', 'BA164660', 'NCI60_004378', 'SY051401', 'AB00053279', 'EU-0100787', 'FT-0628191', 'FT-0658928', 'FT-0670984', 'NS00009598', 'S1204', 'SW196607-4', 'C01598', 'D08170', 'M02088', 'AB00053279-10', 'AB00053279_12', 'EN300-6486827', '{N-[2-(5-methoxyindol-3-yl)ethyl]-} Acetamide', 'A929721', 'L001261', 'N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-Acetamide', 'Q180912', 'SR-01000075559-1', 'SR-01000075559-6', 'SR-01000075559-7', 'SR-01000075559-8', '{N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} Acetamide', 'BRD-K97530723-001-07-6', 'BRD-K97530723-001-11-8', 'F1929-1777', 'Melatonin, British Pharmacopoeia (BP) Reference Standard', 'Z1191880499', '0E2B08C1-B325-45B1-8939-6F9081EFDFA4', 'Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]- (6CI,8CI)', 'Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- (9CI)', 'Melatonin, United States Pharmacopeia (USP) Reference Standard', 'Melatonin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Melatonin', 'Melatonin', '73-31-4']	232.121178	0.9095599999999996	positive	mcedrug	pluskal_fda_drugs_5005_K11_id
RHWKPHLQXYSBKR-BMIGLBTASA-N	RHWKPHLQXYSBKR	CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	Dolutegravir	"['Dolutegravir', '1051375-16-6', 'GSK1349572', 'S/GSK1349572', 'Tivicay', 'GSK-1349572', 'GSK 1349572', 'Dolutegravir (GSK1349572)', 'S-349572', ""(4r,12as)-N-(2,4-Difluorobenzyl)-7-Hydroxy-4-Methyl-6,8-Dioxo-3,4,6,8,12,12a-Hexahydro-2h-Pyrido[1',2':4,5]pyrazino[2,1-B][1,3]oxazine-9-Carboxamide"", 'CHEBI:76010', 'UNII-DKO1W9H7M1', 'DKO1W9H7M1', 'Dolutegravir  DTG', 'S-GSK1349572', 'Dolutegravir [USAN]', 'HSDB 8152', ""(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide"", '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide', 'Dolutegravir (USAN)', '1051375-16-6 (free)', 'Tivicay (TN)', ""2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)-"", '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide', ""(4R,12aS)-N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide"", 'Dolutegravir [USAN:INN]', 'dolutegravirum', 'Soltegravir', ""(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide"", '3s3m', '3s3n', '3s3o', '(4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[[?]:[?]]pyrazino[[?]][1,3]oxazine-9-carboxamide', 'DOLUTEGRAVIR [MI]', 'DOLUTEGRAVIR [INN]', 'DOLUTEGRAVIR [VANDF]', 'SCHEMBL82071', 'MLS006011137', 'DOLUTEGRAVIR [WHO-DD]', 'GTPL7365', 'CHEMBL1229211', 'DTXSID90909356', 'J05AX12', 'RHWKPHLQXYSBKR-BMIGLBTASA-N', '(4R,12aS)-N-', 'EX-A1695', 'BDBM50062551', 'MFCD20488027', 's2667', 'AKOS025396657', 'S/GSK-1349572', 'BCP9000620', 'CCG-268876', 'CS-0454', 'DB08930', 'Dolutegravir (0.1 mg/mL in Methanol)', 'NCGC00346629-01', 'NCGC00346629-02', 'NCGC00346629-11', 'AC-28371', 'AS-75277', 'HY-13238', 'SMR004702915', 'NS00099377', 'S/GSK1349572,GSK1349572', 'D10066', 'EN300-7409916', 'A854801', 'Q937224', 'J-501471', 'Z2235801952', '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0(3),?]tetradeca-10,13-diene-13-carboxamide', '(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0,3,8]tetradeca-10,13-diene-13-carboxamide', ""(4R,12.ALPHA.S)-N-((2,4-DIFLUOROPHENYL)METHYL)-7-HYDROXY-4-METHYL-6,8-DIOXO-3,4,6,8,12,12.ALPHA.-HEXAHYDRO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-.BETA.)(1,3)OXAZINE-9-CARBOXAMIDE"", ""(4R,12alphaS)-N-((2,4-DIFLUOROPHENYL)METHYL)-7-HYDROXY-4-METHYL-6,8-DIOXO-3,4,6,8,12,12alpha-HEXAHYDRO-2H-PYRIDO(1',2':4,5)PYRAZINO(2,1-beta)(1,3)OXAZINE-9-CARBOXAMIDE"", '(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-a]pyrido[1,2-d]pyrazine-9-carboxamide', '(4R,12aS)-N-(2,4-Difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamide', ""(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1 ,3]oxazine-9-carboxamide"", '(4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazine-9-carboxamide', '(4R,9aS)-5-hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diaza-anthracene-7-carboxylic acid-2,4 difluorobenzylamide', '(4R,9aS)-5-Hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diazaanthracene-7-carboxylic acid 2,4-difluorobenzylamide', ""2H-Pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)"", 'Dolutegravir (sodium)', '1051375-19-9', 'Dolutegravir', 'Dolutegravir (sodium)', '1051375-19-9']"	419.129277	1.62615	both	mcedrug	pluskal_fda_drugs_5005_K11_id
OWQUZNMMYNAXSL-UHFFFAOYSA-N	OWQUZNMMYNAXSL	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	diphenylpyraline	['diphenylpyraline', '147-20-6', 'Diphenylpyrilene', 'Allergen', 'Hispril', 'Diphenylpyralamine', 'Lyssipoll', 'Belfene', 'Dayfen', 'Histryl', 'Histyn', 'Mepiben', 'Neargal', '4-(Benzhydryloxy)-1-methylpiperidine', '4-(Diphenylmethoxy)-1-methylpiperidine', 'Difenilpiralina', 'AN 1041', 'Diphenylpyralinum', '1-Methyl-4-piperidyl benzhydryl ether', '4-DIPHENYLMETHOXY-1-METHYLPIPERIDINE', 'Diphenylpyraline (INN)', '4-(benzhydryloxy)-N-methylpiperidine', 'PIPERIDINE, 4-(DIPHENYLMETHOXY)-1-METHYL-', 'CHEMBL1492', 'N-Methylpiperidyl-(4)-benzhydrylaether salzsauren salze', 'P 253', '1-methyl-4-hydroxypiperidine benzhydryl ether', 'CHEBI:59788', '33361OE3AV', '4-benzhydryloxy-1-methyl-piperidine', 'Hystryl', 'DIPHENYLPYRALINE [INN]', 'Diphenylpyraline [INN:BAN]', 'Difenilpiralina [INN-Spanish]', 'Diphenylpyralinum [INN-Latin]', '4-benzhydryloxy-1-methylpiperidine', 'NSC61825', 'NCGC00016395-01', 'CAS-132-18-3', 'EINECS 205-686-7', 'BRN 0245467', 'UNII-33361OE3AV', 'N-Methylpiperidyl-(4)-benzhydrylaether salzsauren salze [German]', 'Diafen (Salt/Mix)', 'Spectrum_001002', '4-[(diphenylmethyl)oxy]-1-methylpiperidine', 'Prestwick0_000707', 'Prestwick1_000707', 'Prestwick2_000707', 'Prestwick3_000707', 'Spectrum2_000982', 'Spectrum3_000401', 'Spectrum4_000521', 'Spectrum5_000917', 'NCIOpen2_007716', 'Oprea1_289175', 'BSPBio_000893', 'BSPBio_001922', 'DIPHENYLPYRALINE [MI]', 'KBioGR_001121', 'KBioSS_001482', '5-21-01-00053 (Beilstein Handbook Reference)', 'DivK1c_000851', 'SCHEMBL119077', 'SPBio_001043', 'SPBio_002814', 'BPBio1_000983', 'GTPL7165', 'DIPHENYLPYRALINE [VANDF]', 'DTXSID3022952', 'KBio1_000851', 'KBio2_001482', 'KBio2_004050', 'KBio2_006618', 'KBio3_001142', 'DIPHENYLPYRALINE [WHO-DD]', 'NINDS_000851', 'BDBM50241333', 'N-Methyl-4-(Benzhydryloxy)piperidine', 'AKOS015889312', 'AC-9855', 'DB01146', 'IDI1_000851', 'NCGC00016395-02', 'NCGC00016395-03', 'NCGC00178908-01', 'NCGC00178908-02', '4-(Diphenylmethoxy)-1-(methyl)piperidine', 'MS-23999', 'SBI-0051354.P003', 'HY-107431', 'AB00053461', 'CS-0028462', 'FT-0657213', 'NS00009804', 'D07862', 'AB00053461_14', 'AB00053461_15', 'A808623', 'EN300-18530977', 'L001180', 'PIPERIDINE, 4-(DIPHENYLMETHOXY)-1-METHYL', 'Q411150', 'BRD-K22936972-003-05-3', 'BRD-K22936972-003-15-2', 'diphenylpyraline', 'Diphenylpyraline', '147-20-6']	281.177964	3.777380000000002	positive	mcedrug	pluskal_fda_drugs_5005_K11_id
UWKQSNNFCGGAFS-XIFFEERXSA-N	UWKQSNNFCGGAFS	CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	irinotecan	"['irinotecan', '97682-44-5', '(+)-Irinotecan', 'Camptosar', 'Irinotecanum', 'Biotecan', 'Irinophore C', 'Irinotecan lactone', 'Irinotecan mylan', 'Irinotecanum [INN-Latin]', 'Campto', 'CPT-11', 'Irinotecan Free base', ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", 'HSDB 7607', 'Irinotecan (INN)', 'NSC-728073', 'CHEBI:80630', 'CHEMBL481', 'UNII-7673326042', 'DTXSID1041051', '97682-44-5 (Free base)', 'NSC728073', 'NSC 728073', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE"", 'IRINOTECAN [INN]', 'Irinotecanum (INN-Latin)', 'Irinotecan [INN:BAN]', ""(1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12-14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, (S)-"", ""1,4'-Bipiperidine-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester"", 'CPT-11 hydrochloride;Camptothecin 11 hydrochloride', 'Irrinotecan', 'Biotecan (TN)', 'MFCD00866307', ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl (1,4'-bipiperidine)-1'-carboxylate"", ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", ""1,4'-bipiperidine-1'-carboxylic acid (s)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", 'IRINOTECAN [MI]', 'IRINOTECAN [HSDB]', 'IRINOTECAN [VANDF]', 'SCHEMBL4034', 'IRINOTECAN [WHO-DD]', 'IRINOTECAN; CPT-11', 'BSPBio_002346', 'GTPL6823', 'DTXCID9021051', 'AMY4227', 'L01XX19', '1u65', 'UWKQSNNFCGGAFS-XIFFEERXSA-N', 'BCP02860', 'BDBM50128267', 's1198', 'AKOS015894969', 'AB07527', 'AC-7469', 'BCP9000793', 'CS-1138', 'DB00762', 'NCGC00178697-02', 'NCGC00178697-05', ""(1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", '(4S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-4,12-dihydro-1H-pyrano[3,4-f]quinolino[2,3-a]indolizin-9-yl 4-piperidylpiperidinecarboxylate', 'AS-14323', 'HY-16562', 'NCI60_005051', 'NS00004943', 'D08086', 'EN300-708800', 'AB00698464-07', 'AB00698464-09', 'AB00698464-10', 'AB00698464-11', 'AB00698464_12', 'AB00698464_13', 'AB00698464_14', 'A845740', 'Q412197', 'BRD-K08547377-003-02-4', '(diethyl-hydroxy-dioxo-[?]yl) 4-(1-piperidyl)piperidine-1-carboxylate', '3-tert-Butoxycarbonylamino-5-(4-fluorophenyl)thiophene-2-carboxylicacid', ""(+)-7-ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate"", '2-methoxy-5-[2-(3-sulfophenyl)-5-(4-sulfophenyl)pyrylium-4-yl]benzenesulfonic acid', ""(+)-(4S)-4,11-diethyl-4-hydroxy-9-((4-piperidino-piperidino)carbonyloxy)-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinol-3,14,(4H,12H)-dione"", ""(1,4'-bipiperidine)-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", ""(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate"", '(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3'',4'':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4''-BIPIPERIDINE-1''-CARBOXYLATE"", ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl[1,4'-bipiperidine]-1'-carboxylate"", '[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate', ""[1,4'']bipiperidinyl-1''-carboxylic acid (S)-4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", ""[1,4'']Bipiperidinyl-1''-carboxylic acid 4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", 'Irinotecan (hydrochloride trihydrate)', '136572-09-3', 'irinotecan', 'Irinotecan (hydrochloride trihydrate)', '136572-09-3']"	586.279135	3.5013000000000023	positive	mcedrug	pluskal_fda_drugs_5005_K11_id
ZZPKZRHERLGEKA-UHFFFAOYSA-N	ZZPKZRHERLGEKA	CC(=O)Oc1cccc(O)c1	CC(=O)Oc1cccc(O)c1	RESORCINOL MONOACETATE	['RESORCINOL MONOACETATE', '102-29-4', '3-Hydroxyphenyl acetate', 'Euresol', 'Remonol', 'Acetylresorcinol', '3-Acetoxyphenol', 'Resorcitate', '1,3-Benzenediol, 1-acetate', '1,3-Benzenediol, monoacetate', 'resorcinol acetate', 'm-Hydroxyphenyl acetate', '(3-hydroxyphenyl) acetate', 'Resorcin monoacetate', 'Resorcinol, monoacetate', 'm-Acetoxyphenol', 'Resorcinol (monoacetate)', 'Resorcin acetate', 'Acetylresorcinol;Resorcin monoacetate', 'NSC 40511', 'YL6O37RD1S', 'Resorcinol monoacetate [USP]', 'DTXSID6045901', 'CHEBI:29672', 'Acetic Acid 3-Hydroxyphenyl Ester', 'MFCD00002266', 'NSC-40511', 'NCGC00095054-01', 'Resorcinol monoacetate (USP)', 'DTXCID4025901', 'CAS-102-29-4', 'resorcinolmonoacetate', 'EINECS 203-022-0', 'UNII-YL6O37RD1S', 'BRN 1865490', 'AI3-02359', 'Resorcinmonoacetat', 'Resorcinol, acetate', 'Euresol (TN)', 'resorcinol-monoacetate', '(resorcin monoacetate)', 'Spectrum_001737', 'Spectrum3_000967', 'Spectrum4_001086', 'Spectrum5_001091', '3-Hydroxyphenyl acetate #', '1,3-benzenediol monoacetate', 'SCHEMBL27801', 'BSPBio_002573', 'KBioGR_001472', 'KBioSS_002217', '4-06-00-05672 (Beilstein Handbook Reference)', 'DivK1c_000300', 'SPECTRUM1503500', 'CHEMBL1593874', 'HMS500O22', 'KBio1_000300', 'KBio2_002217', 'KBio2_004785', 'KBio2_007353', 'KBio3_001793', 'RESORCINOL ACETATE [INCI]', 'NINDS_000300', 'HMS1922C22', 'HMS2093G09', 'Pharmakon1600-01503500', 'Acetic acid 3-hydroxy-phenyl ester', 'Acetic acid, 3-hydroxyphenyl ester', 'RESORCINOL MONOACETATE [MI]', 'HY-B0894', 'NSC40511', 'Tox21_111406', 'CCG-40330', 'NSC758475', 'AKOS015916482', 'inverted exclamation markY50.0%(GC)', 'RESORCINOL MONOACETATE [MART.]', 'Tox21_111406_1', 'DB15480', 'NSC-758475', 'RESORCINOL MONOACETATE [WHO-DD]', 'Resorcinol monoacetate, technical grade', 'IDI1_000300', 'NCGC00095054-02', 'NCGC00095054-03', 'NCGC00095054-05', 'SY051508', 'SBI-0051828.P002', 'FT-0693914', 'NS00014035', 'R0009', 'RESORCINOL MONOACETATE [USP MONOGRAPH]', 'D02393', 'E77870', 'EN300-120015', 'AB00052359_02', 'SR-05000002069', 'J-000667', 'SR-05000002069-1', 'BRD-K85603128-001-01-9', 'BRD-K85603128-001-02-7', 'Q27110220', 'RESORCINOL MONOACETATE', 'Resorcinol monoacetate', '102-29-4']	152.047344	0.3926800000000001	missing	mcedrug	pluskal_fda_drugs_5005_K11_id
OOGJQPCLVADCPB-HXUWFJFHSA-N	OOGJQPCLVADCPB	Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1	Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1	tolterodine	['tolterodine', '124937-51-5', '(+)-Tolterodine', 'Tolterodinum', 'Detrusitol', 'Kabi 2234', 'Tolterodine tartrate', 'R-(+)-Tolterodine', 'S-(-)-Tolterodine', 'Tolterodina', 'Kabi-2234', 'Urotrol', 'Tolterodine [INN]', 'Tolterodinum [INN-Latin]', 'UNII-WHE7A56U7K', '(R)-(+)-Tolterodine', 'Tolterodina [INN-Spanish]', 'WHE7A56U7K', 'Tolterodine L-Tartrate', 'PNU 200583', 'CHEBI:9622', 'DTXSID3023687', '(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol', '2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'CHEMBL1382', 'Phenol, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-', 'DTXCID703687', '2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol', 'NCGC00159519-02', 'Unidet', 'Tolterodinum (INN-Latin)', 'Tolterodina (INN-Spanish)', '(r)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-methylphenol', '2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'Phenol, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-methyl-', '2-[3-[Bis(1-Methylethyl)Amino]-1-Phenylpropyl]-4-Methyl Phenol Monohydrobromide', 'Tolterodine (racemate)', 'SMR000596518', 'CAS-124937-51-5', 'MFCD07771985', 'PHA-686464B', 'tolterodin', '(R)-2-[3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol', '2-((1R)-3-(diisopropylamino)-1-phenylpropyl)-4-methylphenol', 'Tolterodine [USAN:INN:BAN]', '2-[(1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl]-4-methylphenol', '(R)-2,3-BIS(1-METHYLETHYL)AMINO-1-PHENYLPROPYL-4-METHYLPHENOL', 'TolterodineL-tartrate', 'Tolterondine Tartrate', 'TOLTERODINE [MI]', 'Tolterodine (USAN/INN)', 'TOLTERODINE [USAN]', 'TOLTERODINE [VANDF]', 'SCHEMBL3064', 'GTPL360', 'TOLTERODINE [WHO-DD]', 'MLS001195620', 'MLS001304745', 'BIDD:GT0318', 'G04BD07', '2-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol monohydrobromide', 'OOGJQPCLVADCPB-HXUWFJFHSA-N', 'HMS2230E24', 'AMY17772', 'HY-A0024', 'tolterodine extended release capsules', 'Tox21_111737', '2-{(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl}-4-methylphenol', 'BDBM50165008', 'AKOS015841711', 'AKOS015895578', 'Tox21_111737_1', 'AC-3472', 'CS-1799', 'DB01036', 'KS-5165', 'NCGC00159519-04', 'NCGC00263557-01', 'C07750', 'D00646', 'H10328', 'AB00698547-12', 'AB00698547_13', 'EN300-1709733', 'Q424312', 'J-005184', 'Q-200223', '2-[(1r)3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol', '(+)-(R)-3-(2-hydroxy-5-methylphenyl)-N,N-diisopropyl-3-phenylpropylamine', '2-[(1R)-3-[BIS(1-METHYLETHYL)AMINO]-1-PHENYLPROPYL]-4-METHYL-PHENOL TARTRATE', 'PNU-200583 racemate; PNU 200583 racemate; PNU200583 racemate; ()-Tolterodine; Racemic tolterodine', '124937-52-6', 'Detrol LA', 'Detrol', 'PNU-200583E', '(R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-methylphenol (2R,3R)-2,3-dihydroxysuccinate', 'Tolterodine tartrate [USAN]', 'Tolterodine (tartrate)', 'PNU 200583E', 'UNII-5T619TQR3R', '5T619TQR3R', 'Tolterodine tartrate (Detrol LA)', '124937-52-6 (tartrate)', '(+)-(R)-2-(I-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol L-tartrate (1:1) (salt)', '(R)-2-(3-(Bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1) (salt)', '(R)-2-(3-Diisopropylamino-1-phenyl-propyl)-p-cresol L-tartrate', 'Phenol, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-methyl-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt)', 'Phenol, 2-(3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-methyl-, (R)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1) (salt)', 'TOLTERODINE TARTRATE (MART.)', 'TOLTERODINE TARTRATE [MART.]', 'TOLTERODINE TARTRATE (USP-RS)', 'TOLTERODINE TARTRATE [USP-RS]', 'CHEBI:32245', 'TOLTERODINE TARTRATE (EP MONOGRAPH)', 'TOLTERODINE TARTRATE [EP MONOGRAPH]', 'TOLTERODINE TARTRATE (USP MONOGRAPH)', 'TOLTERODINE TARTRATE [USP MONOGRAPH]', 'tolterodine, tartrate', 'Tartrate, Tolterodine', 'Detrusitol SR', '(R)-2-[3-(Diisopropylamino)-1-phenylpropyl]-4-methylphenol L-Tartrate', 'Detrusitol (TN)', 'Kabi-2234; PNU-200583E', 'tolterodine tartarate', 'Detrol (TN)', '(tolterodine tartrate)', 'Detrol LA;Kabi-2234;PNU-200583E', '(R)-2-(3-(Bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)(salt)', '2-((1R)-3-(diisopropylamino)-1-phenylpropyl)-4-methylphenol (2R,3R)-2,3-dihydroxybutanedioic acid hydrate', 'Tolterodine Tartrate,(S)', '(r)-tolterodine l-tartrate', 'Tolterodine tartrate- Bio-X', 'MLS003915640', 'SCHEMBL467372', 'CHEMBL1200871', 'Tolterodine tartrate (JAN/USP)', 'DTXSID80924972', 'TOLTERODINE TARTRATE [MI]', 'HMS3715N08', 'HMS3884J08', 'TOLTERODINE TARTRATE [JAN]', '(2R,3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', 'TOLTERODINE TARTRATE [VANDF]', 's2550', 'Tolterodine Tartrate Extended Release', 'AKOS015961803', 'AC-2617', 'CCG-221263', 'CS-0441', 'DS-1398', 'TOLTERODINE L-TARTRATE [WHO-DD]', 'tolterodine l-tartrate 124937-51-5', 'AS-35344', 'BT164484', 'HY-90010', 'SMR002544692', 'Tolterodine L-tartrate, >=98% (HPLC)', 'TOLTERODINE TARTRATE [ORANGE BOOK]', 'BCP0726000292', 'SW197495-2', 'D01148', '(R)-2-(3-(diisopropylamino)-1-phenylpropyl)-', '4-methylphenol (2R,3R)-2,3-dihydroxysuccinate', 'EN300-6497406', 'A890340', 'J-500064', 'Q27114836', 'Z2235801945', '(+)-(r)-2-(a-[2-(diisopropylamino)ethyl]benzyl)-p-cresol tartrate', '(+)-r)-2-{a-(2-(diisopropylamino)ethyl)benzyl}-p-cresol tartrate', '(R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-methylphenol(2R,3R)-2,3-dihydroxysuccinate', '(R)-2-(3-DIISOPROPYLAMINO-1-PHENYL-PROPYL)-4-METHYL-PHENOL L-TARTRATE', '2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol  mono-L-tartrate', '(2R,3R)-2,3-dihydroxybutanedioic acid; 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol', '2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol (2R,3R)-2,3-dihydroxybutanedioate', 'tolterodine', 'Tolterodine (tartrate)', '124937-52-6']	325.240565	4.714880000000005	positive	mcedrug	pluskal_fda_drugs_5005_K11_id
SEBFKMXJBCUCAI-HKTJVKLFSA-N	SEBFKMXJBCUCAI	COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1	COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1	silibinin	['silibinin', 'Silybin', '22888-70-6', 'Silybin A', 'Silibinin A', 'Silymarin I', 'Flavobin', 'SILYMARIN', 'Silibinine', 'Silymarine I', 'Silibininum', 'Silibinina', 'Silibinin [INN]', 'Silliver', 'Silybine', 'Silymarine', 'Flavobin Spofa', '36804-17-8', '(2R,3R)-3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one', 'NSC-651520', '( inverted exclamation markA)-SILYBIN', 'CHEBI:9144', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one', 'DTXSID8026018', '33X338MNE4', 'Silibinin (INN)', 'NSC651520', 'NCGC00091057-01', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one', '1265089-69-7', 'DTXCID106018', 'silybinin', 'Silibinine [INN-French]', 'Silibininum [INN-Latin]', 'Silibinina [INN-Spanish]', '802918-57-6', '7C3MT', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one', '(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one', '2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6-(3,5,7-trihydroxy-4-oxobenzopyran-2-yl)benzodioxin', '4H-1-Benzopyran-4-one, 2-((2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-', 'CAS-22888-70-6', 'EINECS 245-302-5', 'NSC 651520', 'Silybin;Silibinin A;Silymarin I', 'UNII-33X338MNE4', 'CCRIS 9378', 'MFCD00872186', '4H-1-Benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-', '65666-07-1', 'Legalon (TN)', 'Silibinin (Silybin)', 'Spectrum2_001694', 'Spectrum3_001132', 'Spectrum4_001978', 'Spectrum5_001893', 'SILYBIN A [MI]', 'BSPBio_002623', 'KBioGR_002481', 'MLS001304057', 'SCHEMBL324884', 'SPECTRUM1505256', 'SPBio_001648', 'CHEMBL431701', 'MEGxp0_001301', 'GTPL12449', 'KBio3_002123', 'SEBFKMXJBCUCAI-HKTJVKLFSA-N', 'HMS1922P05', 'HMS2232P03', '2-[2R,3R-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2R,3R-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one', 'AMY28808', 'Tox21_111070', 'Tox21_200755', 'BDBM50084982', 'CCG-38779', 'MFCD03225424', 's2357', 'Methanone, cyclohexyl-1-pyrrolidinyl-', 'AKOS004119918', 'Tox21_111070_1', 'DB09298', 'DS-9661', 'SDCCGMLS-0066916.P001', 'SMP2_000323', 'NCGC00091057-02', 'NCGC00091057-03', 'NCGC00091057-05', 'NCGC00258309-01', 'Silybin A (constituent of milk thistle)', '1ST40325', '3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone', '4H-1-Benzopyran-4-one, 2,3-dihydro-2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-3,5,7-trihydroxy-, (2R-(2-alpha,3-beta,6(2R*,3R*)))-', '4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-(2alpha,3beta,6(2R*,3R*)))-', 'BP-30210', 'HY-13748', 'SMR000718776', 'SBI-0207018.P001', 'HY-139637', 'CS-0226432', 'D08515', 'E82516', 'AB00876265_06', 'Q425702', 'SR-01000799140', 'Q-100291', 'SR-01000799140-2', 'BRD-K80353138-001-02-2', 'BRD-K80353138-001-07-1', 'SILYBIN A (CONSTITUENT OF MILK THISTLE) [DSC]', '(2R,3R)-3,5,7-trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one', '(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one', '(2R,3R)-3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one', '3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)- 2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone', '3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one', '3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-(2R,3R)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl]-(2R,3R)-3,4-dihydro-2H-4-chromenone', '4H-1-Benzopyran-4-one,2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-', 'silibinin', 'Silibinin', '22888-70-6']	482.121297	-1.0383000000000004	negative	mcedrug	pluskal_fda_drugs_5005_K11_id
PBJUNZJWGZTSKL-MRXNPFEDSA-N	PBJUNZJWGZTSKL	Cc1c(C(=CCCN2CCCC(C(=O)O)C2)c2c(C)ccs2)scc1	Cc1c(C(=CCCN2CCC[C@@H](C(=O)O)C2)c2c(C)ccs2)scc1	tiagabine	['tiagabine', '115103-54-3', 'Gabitril', '(R)-Tiagabine', 'Tiagabinum', 'Tiagabina', 'Gabatril', 'Tiagabinum [INN-Latin]', 'Tiagabina [INN-Spanish]', 'Tiagabine [INN]', 'Abbott-70569', 'UNII-Z80I64HMNP', 'Z80I64HMNP', 'Tiagabine (INN)', 'ABT-569 FREE BASE', 'CHEBI:9586', '(-)-(R)-1-(4,4-Bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid', 'HSDB 7527', 'ABBOTT-70569-1', 'NO-050328 FREE BASE', 'NO328', 'ABBOTT-70569 FREE BASE', 'NNC-050328 FREE BASE', 'ABBOTT-705691 FREE BASE', 'Gabitril (TN)', 'CHEMBL1027', '(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid', 'NO 050328', 'DTXSID5023663', '3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (R)-', 'A-70569-1', '(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid', 'NO050328', 'Tiagabinum (INN-Latin)', 'Tiagabina (INN-Spanish)', 'Tiagabine [INN:BAN]', '(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid', '3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl)-, (3R)-', '(R)-1-(4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl)piperidine-3-carboxylic acid', '(-)-(r)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid', '[3H]tiagabine', '(3R)-1-(4,4-BIS(3-METHYL-2-THIENYL)-3-BUTEN-1-YL)-3-PIPERIDINECARBOXYLIC ACID', '3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, (3R)-', '1006863-69-9', 'TGB', 'NCGC00164626-01', 'NO 328', '(R)-(-)-1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid', '(R)-(-)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid', '(3R)-1-(4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl)piperidine-3-carboxylic acid', '(R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylic acid hydrochloride', 'TIAGABINE [MI]', 'TIAGABINE [HSDB]', 'TIAGABINE [VANDF]', 'TIAGABINE [WHO-DD]', 'SCHEMBL34653', 'BIDD:GT0018', 'DTXCID503663', 'GTPL4685', 'GTPL4818', 'N03AG06', '(-)-(R)-1-[4,4-Bis(3-methyl-2-thienyl)-3butenyl]nipecotic acid hydrochloride', 'HMS3885J16', 'AMY22648', 'HY-B0696', 'BDBM50039251', 'BDBM50368628', 's4675', 'AKOS016011165', 'AC-7048', 'CCG-268358', 'DB00906', 'TS-08360', 'NS00001014', 'C07503', 'D08588', 'EN300-222195', '(3R)-1-', 'Q907219', 'BRD-K60160658-003-08-8', '(-)-(R)-1-', '(r)-n-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]nipecotic acid', '(R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylic acid', '(R)-1-[4,4-Bis-(3-methyl-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid', '(S)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylic acid', '1-[4,4-Bis-(3-methyl-4,5-dihydro-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid', '(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid; Gabitril', '(R)-1-[4,4-Bis-(3-methyl-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid; hydrochloride', '1-[4,4-Bis-(3-methyl-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid; hydrochloride', 'Tiagabine (hydrochloride)', '145821-59-6', 'tiagabine', 'Tiagabine (hydrochloride)', '145821-59-6']	375.132671	4.826000000000004	positive	mcedrug	pluskal_fda_drugs_5005_K11_id
SEBFKMXJBCUCAI-UHFFFAOYSA-N	SEBFKMXJBCUCAI	COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1	COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1	SILYMARIN	['SILYMARIN', 'Silybin', '65666-07-1', 'Legalon', 'Silliver', 'Silybine', 'Flavobin Spofa', '84604-20-6', '(2R,3R)-3,5,7-trihydroxy-2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one', 'Silibin', '142796-20-1', 'Apihepar', 'Silimarin', '36804-17-8', '802918-57-6', '3,5,7-trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one', '3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one,2-[2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-', 'SMR000058272', 'SR-01000000093', 'Silybin;Silibinin A;Silymarin I', 'Laragon', 'Silmyarin', 'MFCD00872186', 'Silibinin, INN', 'Silymarin,(S)', 'Silybin (7CI)', 'Silybum substance E6', 'MLS000028529', 'MLS006011786', '(+/-)-SILYBIN', 'SCHEMBL678427', 'DTXSID00860287', 'CHEBI:125451', 'HMS1608M08', 'HMS2232P05', 'HMS3372B20', 'HMS3373N17', 'HMS3656K09', 'BCP30337', 'Silymarin group, mixture of isomers', 'BDBM50218276', 'AKOS000546856', 'AKOS021984433', 'NCGC00018179-02', 'NCGC00018179-03', 'NCGC00018179-04', 'NCGC00089738-02', 'NCGC00089738-03', '3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one', '3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one', 'SY067261', 'VS-08600', 'NS00008723', 'C07610', 'Silibinin (mixture of Silybin A and Silybin B)', 'Silybin; Silibinin A; Silymarin I; Silymarine I', 'SR-01000000093-5', 'SR-01000000093-6', 'SR-01000000093-7', 'SR-01000000093-8', 'SR-01000000093-9', 'Q27216069', 'B0005-464964', '3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-1-benzopyran-4-one', 'SILYMARIN', 'Silymarin', '65666-07-1']	482.121297	-1.0383000000000004	both	mcedrug	pluskal_fda_drugs_5005_K12_id
UWKQSNNFCGGAFS-XIFFEERXSA-N	UWKQSNNFCGGAFS	CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(OC(=O)N1CCC(N3CCCCC3)CC1)cc2	irinotecan	"['irinotecan', '97682-44-5', '(+)-Irinotecan', 'Camptosar', 'Irinotecanum', 'Biotecan', 'Irinophore C', 'Irinotecan lactone', 'Irinotecan mylan', 'Irinotecanum [INN-Latin]', 'Campto', 'CPT-11', 'Irinotecan Free base', ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", 'HSDB 7607', 'Irinotecan (INN)', 'NSC-728073', 'CHEBI:80630', 'CHEMBL481', 'UNII-7673326042', 'DTXSID1041051', '97682-44-5 (Free base)', 'NSC728073', 'NSC 728073', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE"", 'IRINOTECAN [INN]', 'Irinotecanum (INN-Latin)', 'Irinotecan [INN:BAN]', ""(1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12-14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, (S)-"", ""1,4'-Bipiperidine-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester"", 'CPT-11 hydrochloride;Camptothecin 11 hydrochloride', 'Irrinotecan', 'Biotecan (TN)', 'MFCD00866307', ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl (1,4'-bipiperidine)-1'-carboxylate"", ""(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate"", ""1,4'-bipiperidine-1'-carboxylic acid (s)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", 'IRINOTECAN [MI]', 'IRINOTECAN [HSDB]', 'IRINOTECAN [VANDF]', 'SCHEMBL4034', 'IRINOTECAN [WHO-DD]', 'IRINOTECAN; CPT-11', 'BSPBio_002346', 'GTPL6823', 'DTXCID9021051', 'AMY4227', 'L01XX19', '1u65', 'UWKQSNNFCGGAFS-XIFFEERXSA-N', 'BCP02860', 'BDBM50128267', 's1198', 'AKOS015894969', 'AB07527', 'AC-7469', 'BCP9000793', 'CS-1138', 'DB00762', 'NCGC00178697-02', 'NCGC00178697-05', ""(1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", '(4S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-4,12-dihydro-1H-pyrano[3,4-f]quinolino[2,3-a]indolizin-9-yl 4-piperidylpiperidinecarboxylate', 'AS-14323', 'HY-16562', 'NCI60_005051', 'NS00004943', 'D08086', 'EN300-708800', 'AB00698464-07', 'AB00698464-09', 'AB00698464-10', 'AB00698464-11', 'AB00698464_12', 'AB00698464_13', 'AB00698464_14', 'A845740', 'Q412197', 'BRD-K08547377-003-02-4', '(diethyl-hydroxy-dioxo-[?]yl) 4-(1-piperidyl)piperidine-1-carboxylate', '3-tert-Butoxycarbonylamino-5-(4-fluorophenyl)thiophene-2-carboxylicacid', ""(+)-7-ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate"", '2-methoxy-5-[2-(3-sulfophenyl)-5-(4-sulfophenyl)pyrylium-4-yl]benzenesulfonic acid', ""(+)-(4S)-4,11-diethyl-4-hydroxy-9-((4-piperidino-piperidino)carbonyloxy)-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinol-3,14,(4H,12H)-dione"", ""(1,4'-bipiperidine)-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester"", ""(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate"", '(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate', ""(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3'',4'':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4''-BIPIPERIDINE-1''-CARBOXYLATE"", ""(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl[1,4'-bipiperidine]-1'-carboxylate"", '[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate', ""[1,4'']bipiperidinyl-1''-carboxylic acid (S)-4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", ""[1,4'']Bipiperidinyl-1''-carboxylic acid 4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester"", 'Irinotecan (hydrochloride)', '100286-90-6', 'irinotecan', 'Irinotecan (hydrochloride)', '100286-90-6']"	586.279135	3.5013000000000023	positive	mcedrug	pluskal_fda_drugs_5005_K12_id
LNEPOXFFQSENCJ-UHFFFAOYSA-N	LNEPOXFFQSENCJ	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	haloperidol	"['haloperidol', '52-86-8', 'Haldol', 'Serenace', 'Aloperidin', 'Eukystol', 'Aloperidol', 'Brotopon', 'Serenase', 'Serenelfi', 'Linton', 'Dozic', 'Einalon S', 'Aloperidolo', 'Galoperidol', 'Halopoidol', 'Halojust', 'Halopal', 'Keselan', 'Mixidol', 'Ulcolind', 'Uliolind', 'Pernox', 'Sernas', 'Sernel', 'Aldo', 'Bioperidolo', 'Lealgin compositum', 'Sigaperidol', 'Peluces', 'Haldol Solutab', 'Aloperidon', 'Haloperidolum', 'Fortunan', 'Halosten', 'McN-JR-1625', '4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one', 'Halol', '177716-59-5', 'R-1625', 'Neurodol', '4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one', 'NSC 170973', 'Haloperidolum [INN-Latin]', 'R 1625', 'CCRIS 1630', '1-(3-p-Fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine', 'HSDB 3093', 'EINECS 200-155-6', ""4'-Fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone"", ""4'-Fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone"", 'NSC 615296', 'NSC-170973', 'NSC-615296', 'UNII-J6292F8L3D', 'BRN 0331267', 'CHEBI:5613', 'Haloperidol (Haldol)', 'DTXSID4034150', ""4-(4-Hydroxy-4'-chloro-4-phenylpiperidino)-4'-fluorobutyrophenone"", 'J6292F8L3D', '1-Butanone, 4-(4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-', '4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone', '4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone', 'CHEMBL54', 'NSC170973', 'Haldol (TN)', ""4-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone"", ""Butyrophenone, 4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidino)-"", 'MLS000028450', 'DTXCID2014150', ""4'-Fluoro-4-(4-hydroxy-4-p-chlorophenylpiperidino)butyrophenone"", ""4-(4-(para-Chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone"", ""4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone"", 'gamma-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-p-fluorbutyrophenone', 'gamma-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-p-fluorobutyrophenone', '5-21-02-00377 (Beilstein Handbook Reference)', ""Butyrophenone, 4-(4-(p-chlorophenyl)-4-hydroxypiperidino)-4'-fluoro-"", '1-Butanone, 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-', 'VESALIUM COMPONENT HALOPERIDOL', 'MFCD00051423', 'NSC615296', 'CAS-52-86-8', 'Haloperidol [USAN:USP:INN:BAN:JAN]', 'HALOPERIDOL COMPONENT OF VESALIUM', 'NCGC00015500-10', 'Aloperidolo [DCIT]', 'Halidol', 'Halopidol', 'Pekuces', 'SMR000058303', 'C21H23ClFNO2', 'Aloperidolo [Italian]', 'Epoxy resins', ""4-[4-(4-Chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone"", 'gamma-(4-(p-Chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone', 'MDMO-PPV', '4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one', '4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one', 'Haloperidolum (INN-Latin)', 'HALOPERIDOL (MART.)', 'HALOPERIDOL [MART.]', 'HALOPERIDOL (USP-RS)', 'HALOPERIDOL [USP-RS]', 'HALOPERIDOL (EP MONOGRAPH)', 'HALOPERIDOL (USP IMPURITY)', 'HALOPERIDOL [EP MONOGRAPH]', 'HALOPERIDOL [USP IMPURITY]', 'HALOPERIDOL (USP MONOGRAPH)', 'HALOPERIDOL [USP MONOGRAPH]', ""Butyrophenone, 4-[4-(p-chlorophenyl)-4-hydroxypiperidino]-4'-fluoro-"", 'Haloperidol (USAN:USP:INN:BAN:JAN)', 'SR-01000003076', 'Duraperidol', ""4'-Fluoro-4-[4-hydroxy-4-(4'-chlorophenyl)piperidino]butyrophenone"", 'gamma-[4-(p-chlorophenyl)-4-hydroxypiperidino]-p-fluorobutyrophenone', ""4-[4-(para-Chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone"", 'Picroside-III', 'Haloperidol, 1', '4-(4-(4-chlorophenyl)-4-hydroxy-1-piperidyl)-1-(4-fluorophenyl)-butan-1-one', 'Haloperidol, powder', 'Prestwick_250', 'light-emitting polymer', 'PS14 - Haloperidol', 'Spectrum_000861', 'Tocris-0931', 'starbld0018801', 'Opera_ID_446', 'HALOPERIDOL [MI]', '4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one;propionate(HCl)', 'Prestwick0_000115', 'Prestwick1_000115', 'Prestwick2_000115', 'Prestwick3_000115', 'Spectrum2_001268', 'Spectrum3_000448', 'Spectrum4_000570', 'Spectrum5_000788', 'HALOPERIDOL [INN]', 'HALOPERIDOL [JAN]', 'Lopac-H-1512', 'HALOPERIDOL [HSDB]', 'HALOPERIDOL [USAN]', 'Biomol-NT_000035', 'GTPL86', 'Probes1_000255', 'Probes2_000296', 'H 1512', 'HALOPERIDOL [VANDF]', 'SCHEMBL8264', 'Lopac0_000583', 'Oprea1_509923', 'BSPBio_000130', 'BSPBio_002096', 'HALOPERIDOL [WHO-DD]', 'HALOPERIDOL [WHO-IP]', 'KBioGR_000980', 'KBioGR_002390', 'KBioSS_001341', 'KBioSS_002395', 'MLS001146904', 'BIDD:GT0128', 'DivK1c_000654', 'SPECTRUM1500325', 'SPBio_001236', 'SPBio_002069', 'McM-JR-1625', 'BPBio1_000144', 'BPBio1_001231', 'Haloperidol (JP17/USP/INN)', 'BDBM21398', 'Haloperidol, 1mg/ml in Methanol', 'HMS502A16', 'KBio1_000654', 'KBio2_001341', 'KBio2_002390', 'KBio2_003909', 'KBio2_004958', 'KBio2_006477', 'KBio2_007526', 'KBio3_001316', 'KBio3_002869', 'LNEPOXFFQSENCJ-UHFFFAOYSA-', 'HALOPERIDOL [ORANGE BOOK]', 'N05AD01', 'cMAP_000037', 'Haloperidol for system suitability', 'NINDS_000654', 'AC250', 'Haloperidol for peak identification', 'HMS1568G12', 'HMS1920D03', 'HMS2089M15', 'HMS2091J09', 'HMS2095G12', 'HMS2234P08', 'HMS3261F08', 'HMS3370H11', 'HMS3657I13', 'HMS3712G12', 'Pharmakon1600-01500325', 'BCP33202', 'CHA71659', 'Haloperidol 1.0 mg/ml in Methanol', 'STR04750', 'Tox21_110162', 'Tox21_300475', 'Tox21_500583', 'CCG-36042', 'CCG-39111', 'HALOPERIDOLUM [WHO-IP LATIN]', 'NSC757054', 'AKOS000280660', 'Samarium(III) acetylacetonate xhydrate', 'Tox21_110162_1', 'AT13670', 'CS-1971', 'DB00502', 'LP00583', 'NSC-757054', 'SDCCGSBI-0050565.P005', 'IDI1_000654', 'MRF-0000027', 'QTL1_000042', 'WLN: T6NTJ A3VR DF& DQ DR DG', 'NCGC00015500-01', 'NCGC00015500-02', 'NCGC00015500-03', 'NCGC00015500-04', 'NCGC00015500-05', 'NCGC00015500-06', 'NCGC00015500-07', 'NCGC00015500-08', 'NCGC00015500-09', 'NCGC00015500-11', 'NCGC00015500-12', 'NCGC00015500-13', 'NCGC00015500-14', 'NCGC00015500-15', 'NCGC00015500-16', 'NCGC00015500-17', 'NCGC00015500-19', 'NCGC00015500-24', 'NCGC00015500-32', 'NCGC00016234-01', 'NCGC00023875-02', 'NCGC00023875-04', 'NCGC00023875-05', 'NCGC00023875-06', 'NCGC00023875-07', 'NCGC00023875-08', 'NCGC00023875-09', 'NCGC00254503-01', 'NCGC00261268-01', 'AC-19691', 'BH166165', 'HY-14538', 'SY052276', 'SBI-0050565.P004', 'Haloperidol decanoate impurity, haloperidol-', 'SC 170973', 'AB00052008', 'EU-0100583', 'H0912', 'NS00010402', 'S1920', 'SW196557-4', 'C01814', 'D00136', 'VU0239704-10', 'AB00052008-21', 'AB00052008-22', 'AB00052008_23', 'AB00052008_24', 'A899749', 'L000288', 'Q251347', 'SR-01000003076-2', 'SR-01000003076-8', 'W-105791', 'BRD-K67783091-001-04-8', 'BRD-K67783091-001-05-5', 'BRD-K67783091-003-03-6', 'HALOPERIDOL DECANOATE IMPURITY G [EP IMPURITY]', 'SR-01000003076-11', 'Z1590789254', 'Haloperidol, European Pharmacopoeia (EP) Reference Standard', '.gamma.-[4-(p-Chlorphenyl)-4-hydroxpiperidino]-p-fluorbutyrophenone', 'HALOPERIDOL DECANOATE IMPURITY, HALOPERIDOL- [USP IMPURITY]', 'Haloperidol, United States Pharmacopeia (USP) Reference Standard', '.gamma.-(4-(p-Chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone', ""4-(4-HYDROXY-4'-CHLORO-4-PHENYLPIPERIDINO)-4'-FLUORBUTYROPHENONE"", 'Haloperidol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Haloperidol for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Haloperidol for system suitability, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2', 'Poly[2-methoxy-5-(3 inverted exclamation marka,7 inverted exclamation marka-dimethyloctyloxy)-1,4-phenylenevinylene]', 'haloperidol', 'Haloperidol', '52-86-8']"	375.140135	4.316180000000004	positive	mcedrug	pluskal_fda_drugs_5005_K12_id
GZZZSOOGQLOEOB-UHFFFAOYSA-N	GZZZSOOGQLOEOB	CN(C(=O)C(Cl)Cl)c1ccc(O)cc1	CN(C(=O)C(Cl)Cl)c1ccc(O)cc1	Diloxanide	"['Diloxanide', '579-38-4', '2,2-Dichloro-N-(4-hydroxyphenyl)-N-methylacetamide', 'Amebamida', 'Diloxanid', 'Entamide', 'Ame-boots', 'RD 3803', 'Acetamide, 2,2-dichloro-N-(4-hydroxyphenyl)-N-methyl-', ""2,2-Dichloro-4'-hydroxy-N-methylacetanilide"", 'M & B 4453', '89134SCM7M', 'Diloxanide (INN)', ""ACETANILIDE, 2,2-DICHLORO-4'-HYDROXY-N-METHYL-"", 'DILOXANIDE [INN]', 'Diloxanidum [INN-Latin]', 'Diloxanida', 'Diloxanidum', 'Diloxanida [INN-Spanish]', 'Diloxanide [INN:BAN:DCF]', 'EINECS 209-439-4', 'BRN 2840273', 'Diloxamide', 'UNII-89134SCM7M', 'DILOXANIDE [MI]', ""2,2-Dichlor-4'-hydroxy-N-methylacetanilid"", 'DILOXANIDE [WHO-DD]', 'SCHEMBL330136', ""2,2-Dichlor-4'-hydroxy-N-methylacetanilid [IUPAC]"", 'CHEMBL2103768', 'DTXSID0022939', 'GZZZSOOGQLOEOB-UHFFFAOYSA-N', 'BCP34404', 'AKOS028110538', 'DB08792', 'MS-23348', 'HY-119972', 'CS-0078852', 'NS00033813', 'D07844', 'EN300-254984', 'F82317', 'RD 3803; RD-3803; RD3803; Diloxanid', 'Z1269148170', 'Diloxanide', 'Diloxanide', '579-38-4']"	233.001034	1.31568	negative	mcedrug	pluskal_fda_drugs_5005_K12_id
CJDRUOGAGYHKKD-RQBLFBSQSA-N	CJDRUOGAGYHKKD	CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O	(+)-Ajmaline	['(+)-Ajmaline', '4360-12-7', 'Ajmalan-17,21-diol, (17R,21a)-', 'Ajmalin', 'Ajmaline', 'Cardiorythmine', 'Gilurytmal', 'Ignazin', 'Merabitol', 'NSC 15627', 'Raugalline', 'Rauwolfin', 'Rauwolfine', 'Rhytmaton', 'Ritmos', 'Rytmalin', 'Siddiqui', 'Tachmalin', 'Takycor', 'Ajmaline [JAN]', '1PON08459R', 'Ajmalan-17,21-diol', 'NSC-15627', '(17r,21r)-ajmalan-17,21-diol', '(17R,21alpha)-Ajmalan-17,21-diol', 'AJMALINE [MI]', 'AJMALINE [MART.]', 'AJMALINE [WHO-DD]', 'UNII-1PON08459R', 'EINECS 224-439-4', 'NSC 628054', '(17R,21-alpha)-Ajmalan-17,21-diol', 'AI3-62668', 'Ajmalan-17,21-diol, (17R,21-alpha)-', '(15alpha,17R,21alpha)-Ajmalan-17,21-diol', 'A857897', 'Ajmalan-17,21-diol, (17R,21alpha)-, compound with methanol (1:1)', '(+)-Ajmaline', 'Ajmaline', '4360-12-7']	326.199428	1.1191799999999996	positive	mcedrug	pluskal_fda_drugs_5005_K12_id
RZESKRXOCXWCFX-UHFFFAOYSA-N	RZESKRXOCXWCFX	CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	DTPA-BMA	['DTPA-BMA', '119895-95-3', 'Caldiamide', '2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid', '2,5,8,11-Tetraazatridecan-13-oic acid, 5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-', 'Caldiamide parent', 'CHEMBL106971', 'SCHEMBL1114868', 'DTXSID40275659', 'RZESKRXOCXWCFX-UHFFFAOYSA-N', 'NS00002150', 'F81354', 'n,n-bis[2-[(carboxymethyl)[(methylcarbamoyl)methyl]amino]ethyl]-glycine', '5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oic acid', 'gadodiamide', '131410-48-5', 'Gadodiamide hydrate', 'Omniscan', 'GDDTPA-BMA', 'Gadodiamide anhydrous', 'Gadolinium-DTPA-BMA', '2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)', 'S-041', '84F6U3J2R6', 'DTXSID201019701', '122795-43-1', 'HSDB 7547', 'Omniscan (TN)', 'DV 7572', 'GADODIAMIDE (MART.)', 'GADODIAMIDE [MART.]', 'GADODIAMIDE (USP-RS)', 'GADODIAMIDE [USP-RS]', 'GADODIAMIDE (USP MONOGRAPH)', 'GADODIAMIDE [USP MONOGRAPH]', 'CHEBI:37333', '(5,8-BIS(CARBOXYMETHYL)-11-(2-(METHYLAMINO)-2-OXOETHYL)-3-OXO-2,5,8,11-TETRAAZATRIDECAN-13-OATO(3-))GADOLINIUM', 'Gd-DTPA-BMA', 'Gadolinium, (5,8-bis((carboxy-kappaO)methyl)-11-(2-(methylamino)-2-(oxo-kappaO)ethyl)-3-(oxo-kappaO)-2,5,8,11-tetraazatridecan-13-oato(3-)-kappaN5,kappaN8,kappaN11,kappaO13)-', 'Gd-DTPA bis-(methylamide)', '[N,N-Bis[2-[(carboxymethyl)[(methylcarbamoyl)methyl]amino]ethyl]glycinato(3-)]gadolinium', '(N,N-BIS(2-((CARBOXYMETHYL)((METHYLCARBAMOYL)METHYL)AMINO)ETHYL)GLYCINATO(3-))GADOLINIUM', 'gadolinium (bis(2-((carboxylatomethyl)(2-(methylamino)-2-oxoethyl)amino)ethyl)amino)acetate', 'Gadodiamide (USP/INN)', 'GADODIAMIDE [MI]', '(N,N-bis(2-(((carboxy-kappaO)methyl)(2-(methylamino)-2-(oxo-kappaO)ethyl)amino-kappaN)ethyl)glycinato(3-)-kappa(2)N,O)gadolinium', 'gadolinium 5,8-bis(carboxylatomethyl)-11-(2-(methylamino)-2-oxoethyl)-3-oxo-2,5,8,11-tetraazatridecan-13-oate', 'GADODIAMIDE [INN]', 'Gadodiamide, Gd-Dtpa-Bma', 'GADODIAMIDE [HSDB]', 'GADODIAMIDE [USAN]', 'GADODIAMIDE [VANDF]', 'SCHEMBL73031', 'GADODIAMIDE [WHO-DD]', 'GADODIAMIDE [ORANGE BOOK]', 'V08CA03', 'DTXCID001477620', 'gadolinium diethylenetriamine pentaacetic acid bismethylamide', 'MOLI001033', 'AC-925', 'AKOS015900642', 'NS00078751', 'D04284', '4-(N-(1,8-NAPHTHALIMIDO))-N-BUTYRICACID', 'A806259', 'F02-0056', 'J-004857', '2-[bis[2-[[2-(methylamino)-2-oxidanylidene-ethyl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate; gadolinium(3+)', '2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate; gadolinium(3+)', 'gadolinium(III) 5,8-bis(carboxylatomethyl)-2-[2-(methylamino)-2-oxoethyl]-10-oxo-2,5,8,11-tetraazadodecane-1-carboxylate', 'DTPA-BMA', 'Gadodiamide', '131410-48-5']	419.201613	-3.361799999999993	missing	mcedrug	pluskal_fda_drugs_5005_K12_id
HEBKCHPVOIAQTA-NGQZWQHPSA-N	HEBKCHPVOIAQTA	OCC(O)C(O)C(O)CO	OC[C@@H](O)C(O)[C@@H](O)CO	xylitol	['xylitol', 'ribitol', 'adonitol', '488-81-3', '87-99-0', 'Xylite', 'D-Xylitol', 'Adonite', 'Adonit', 'D-ribitol', 'Xyliton', 'Eutrit', 'Klinit', 'Xylite (sugar)', 'Kannit', 'Xylit', 'Newtol', '1,2,3,4,5-pentanepentol', 'Pentitol', '(2R,3s,4S)-pentane-1,2,3,4,5-pentol', 'Fluorette', 'Xylisorb', 'Kylit', 'meso-ribitol', 'xylo-Pentitol', 'L-ribitol', '(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol', 'Xylitab 300', 'meso-xylitol', 'L-xylitol', 'D-Adonitol', 'Xylitol, d-', 'Xylitol cm 90', 'Ribitol (Adonitol)', 'CHEBI:15963', 'CHEBI:17151', '(2S,4R)-pentane-1,2,3,4,5-pentol', '1,2,3,4,5-Pentahydroxypentane', '2,3-DihydroAcrivastine', '(2R,3r,4S)-pentane-1,2,3,4,5-pentol', 'xylo-Pentane-1,2,3,4,5-pentol', '2,3-Dihydro Acrivastine', 'C-xylidex cr 16055', '16277-71-7', '87849-01-2', '353ZQ9TVDA', 'VCQ006KQ1E', 'INS NO.967', 'Xylooligosaccharide', 'INS-967', 'MFCD00064291', 'MFCD00064292', 'NSC-25283', 'E-967', '4-01-00-02832 (Beilstein Handbook Reference)', 'Adonitol;Adonite', 'EINECS 201-788-0', 'NSC 25283', 'UNII-353ZQ9TVDA', 'UNII-VCQ006KQ1E', 'DTXSID7042514', 'BRN 1720523', 'Adonito', 'Xylitol [INN:BAN:JAN:NF]', 'NSC-16868', 'DL-Arabinit', 'Xylitol C', 'HSDB 7967', 'Xylitab DC', '(2R,3S,4S)-Pentane-1,2,3,4,5-pentaol', 'Wood sugar alcohol', 'RB0', 'Xylitol, Meso-xylitol, C-Xylidex CR 16055, DL-Xylitol, Eutrit, Fluorette, Klinit, Kylit, NSC 25283, Wood sugar alcohol, X 0018, Xylisorb, Xylisorb 300, Xylisorb 700, Xylit, Xylit XC, Xylitab 100, Xylitab 300, Xylitab DC, Xylite, Xylite (sugar), Xylitol C, Xylitol CM 90, Xylitol P, Xyliton, meso-Xylitol, xylo-Pentitol', 'Xylitol,(S)', 'EINECS 207-685-7', 'Adonitol (7CI)', 'Xylisorb 300', 'Xylisorb 700', 'NSC 16868', 'Xylitab 100', 'RIBO-PENTITOL', 'BRN 1720524', 'D-ribitol (incorrect)', 'L-ribitol (incorrect)', 'Adonitol, >=99%', 'E967', '(2R,4S)-pentane-1,2,3,4,5-pentol', 'XYLITOL [VANDF]', 'XYLITOL [INCI]', 'Xylitol, >=99%', 'ADONITOL [MI]', 'XYLITOL [FCC]', 'XYLITOL [JAN]', 'XYLITOL [II]', 'XYLITOL [MI]', 'XYLITOL [MART.]', 'XYLITOL [USP-RS]', 'XYLITOL [WHO-DD]', 'bmse000062', 'bmse000129', 'bmse000886', 'Epitope ID:114702', 'Epitope ID:114703', 'EC 201-788-0', 'SCHEMBL4250', 'Xylitol, analytical standard', 'SCHEMBL15318', 'MLS002695898', 'CHEMBL96783', 'Ribitol (6CI,8CI,9CI)', 'XYLITOL [EP IMPURITY]', 'XYLITOL [EP MONOGRAPH]', 'QSPL 191', 'SCHEMBL1924966', 'CHEMBL1865120', 'CHEMBL3137744', 'DTXCID5022514', 'HEBKCHPVOIAQTA-NGQZWQHPSA-N', 'HEBKCHPVOIAQTA-SCDXWVJYSA-N', 'DTXSID601032335', 'HY-N0538', 'Tox21_201056', 's2612', 's4546', 'AKOS015903403', 'AKOS015915193', 'CCG-214167', 'CCG-266218', 'CS-6043', 'DB01904', 'DB11195', 'DB14704', 'CAS-87-99-0', 'NCGC00165982-01', 'NCGC00165982-02', 'NCGC00258609-01', 'NCGC00390798-01', 'Adonitol, BioXtra, >=99.0% (HPLC)', 'AS-55964', 'DS-11416', 'SMR001562099', 'HY-100582', 'Xylitol, Vetec(TM) reagent grade, >=99%', 'A0171', 'NS00074292', 'NS00098970', 'SW220290-1', 'X0018', 'A-3000', 'Adonitol, BioReagent, suitable for cell culture', 'C00379', 'C00474', 'X-7000', 'EN300-7377714', 'EN300-7424092', 'WURCS=2.0/1,1,0/[h212h]/1/', 'WURCS=2.0/1,1,0/[h222h]/1/', 'A842433', 'Q212093', 'Q416534', 'Xylitol, European Pharmacopoeia (EP) Reference Standard', 'Z1255486336', '5DCF4F57-E023-469A-B4F3-91E8349A6705', 'Xylitol, United States Pharmacopeia (USP) Reference Standard', '6684F574-C267-40CB-8828-12F2550E58D0', 'Xylitol, Pharmaceutical Secondary Standard; Certified Reference Material', 'xylitol', 'Xylitol', '87-99-0']	152.068473	-2.9463000000000004	negative	mcedrug	pluskal_fda_drugs_5005_K12_id
OWQUZNMMYNAXSL-UHFFFAOYSA-N	OWQUZNMMYNAXSL	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	diphenylpyraline	['diphenylpyraline', '147-20-6', 'Diphenylpyrilene', 'Allergen', 'Hispril', 'Diphenylpyralamine', 'Lyssipoll', 'Belfene', 'Dayfen', 'Histryl', 'Histyn', 'Mepiben', 'Neargal', '4-(Benzhydryloxy)-1-methylpiperidine', '4-(Diphenylmethoxy)-1-methylpiperidine', 'Difenilpiralina', 'AN 1041', 'Diphenylpyralinum', '1-Methyl-4-piperidyl benzhydryl ether', '4-DIPHENYLMETHOXY-1-METHYLPIPERIDINE', 'Diphenylpyraline (INN)', '4-(benzhydryloxy)-N-methylpiperidine', 'PIPERIDINE, 4-(DIPHENYLMETHOXY)-1-METHYL-', 'CHEMBL1492', 'N-Methylpiperidyl-(4)-benzhydrylaether salzsauren salze', 'P 253', '1-methyl-4-hydroxypiperidine benzhydryl ether', 'CHEBI:59788', '33361OE3AV', '4-benzhydryloxy-1-methyl-piperidine', 'Hystryl', 'DIPHENYLPYRALINE [INN]', 'Diphenylpyraline [INN:BAN]', 'Difenilpiralina [INN-Spanish]', 'Diphenylpyralinum [INN-Latin]', '4-benzhydryloxy-1-methylpiperidine', 'NSC61825', 'NCGC00016395-01', 'CAS-132-18-3', 'EINECS 205-686-7', 'BRN 0245467', 'UNII-33361OE3AV', 'N-Methylpiperidyl-(4)-benzhydrylaether salzsauren salze [German]', 'Diafen (Salt/Mix)', 'Spectrum_001002', '4-[(diphenylmethyl)oxy]-1-methylpiperidine', 'Prestwick0_000707', 'Prestwick1_000707', 'Prestwick2_000707', 'Prestwick3_000707', 'Spectrum2_000982', 'Spectrum3_000401', 'Spectrum4_000521', 'Spectrum5_000917', 'NCIOpen2_007716', 'Oprea1_289175', 'BSPBio_000893', 'BSPBio_001922', 'DIPHENYLPYRALINE [MI]', 'KBioGR_001121', 'KBioSS_001482', '5-21-01-00053 (Beilstein Handbook Reference)', 'DivK1c_000851', 'SCHEMBL119077', 'SPBio_001043', 'SPBio_002814', 'BPBio1_000983', 'GTPL7165', 'DIPHENYLPYRALINE [VANDF]', 'DTXSID3022952', 'KBio1_000851', 'KBio2_001482', 'KBio2_004050', 'KBio2_006618', 'KBio3_001142', 'DIPHENYLPYRALINE [WHO-DD]', 'NINDS_000851', 'BDBM50241333', 'N-Methyl-4-(Benzhydryloxy)piperidine', 'AKOS015889312', 'AC-9855', 'DB01146', 'IDI1_000851', 'NCGC00016395-02', 'NCGC00016395-03', 'NCGC00178908-01', 'NCGC00178908-02', '4-(Diphenylmethoxy)-1-(methyl)piperidine', 'MS-23999', 'SBI-0051354.P003', 'HY-107431', 'AB00053461', 'CS-0028462', 'FT-0657213', 'NS00009804', 'D07862', 'AB00053461_14', 'AB00053461_15', 'A808623', 'EN300-18530977', 'L001180', 'PIPERIDINE, 4-(DIPHENYLMETHOXY)-1-METHYL', 'Q411150', 'BRD-K22936972-003-05-3', 'BRD-K22936972-003-15-2', 'Diphenylpyraline hydrochloride', '132-18-3', 'Diphenylpyraline HCl', 'Allerzine', 'Histalert', 'Sumadil', '4-Diphenylmethoxy-1-methylpiperidine hydrochloride', 'Diafen', 'Diafen hydrochloride', 'Lergoban', 'Belfene hydrochloride', 'Hispril hydrochloride', 'Aerogastol', 'Anginosan', 'Diphenpyraline hydrochloride', 'Diafen (antihistamine)', 'Diphenylpyraline (hydrochloride)', 'Piperidine, 4-(diphenylmethoxy)-1-methyl-, hydrochloride', '4-Diphenylmethoxy-1-methylpiperidine HCl', 'EINECS 205-049-3', 'UNII-G9FU7F1E87', 'NSC 61825', 'NSC-61825', '1-Methylpiperidyl-4-benzhydrylether hydrochloride', 'G9FU7F1E87', 'DTXSID7047772', '4-(Diphenylmethoxy)-1-methylpiperidine hydrochloride', 'Diphenylpyraline hydrochloride [JAN]', 'Piperidine, 4-(diphenylmethoxy)-1-methyl-, hydrochloride (1:1)', '1-Methyl-4-piperidyl benzhydryl ether hydrochloride', 'MLS000069803', 'DTXCID7027752', 'CHEBI:31508', 'Diphenylpyraline hydrochloride [USP:JAN]', 'SMR000059141', '4-benzhydryloxy-1-methylpiperidine;hydrochloride', '4-(Benzhydryloxy)-1-methylpiperidine hydrochloride', 'Diphenylpyraline hydrochloride (JAN)', 'Diphenylpyraline hydrochloride (USP:JAN)', 'DIPHENYLPYRALINE HYDROCHLORIDE (MART.)', 'DIPHENYLPYRALINE HYDROCHLORIDE [MART.]', '4-(diphenylmethoxy)-1-methylpiperidinium chloride', 'SR-01000721836', 'Prestwick_969', 'Hispril (TN)', 'Diafen, antihistamine', 'Opera_ID_182', 'CHEMBL1564', '4-benzhydryloxy-1-methyl-piperidine hydrochloride', 'MLS001148620', 'MLS002222284', 'SCHEMBL212198', 'SPECTRUM1500258', 'Piperidine, 4-diphenylmethoxy-1-methyl-, hydrochloride', 'HMS1570M15', 'HMS1920I08', 'Pharmakon1600-01500258', 'AMY23402', 'HY-B0970', 'Tox21_110419', 'CCG-40200', 'MFCD00012835', 'NSC756730', 'AKOS022180771', 'Tox21_110419_1', 'AC-9856', 'CS-4455', 'NSC-756730', '4-(Diphenyl methoxy)-1-piperidine HCl', 'NCGC00016395-06', 'NCGC00094658-01', 'NCGC00094658-02', 'AS-37666', 'DIPHENYLPYRALINE HYDROCHLORIDE [MI]', 'DIPHENYLPYRALINE HYDROCHLORIDE [VANDF]', 'FT-0625284', 'NS00079320', 'S5656', 'SW197055-3', 'VU0244457-6', 'D01172', 'DIPHENYLPYRALINE HYDROCHLORIDE [WHO-DD]', '4-(Benzhydryloxy)-1-methylpiperidinehydrochloride', 'DIPHENYLPYRALINE HYDROCHLORIDE [ORANGE BOOK]', 'J-006136', 'SR-01000721836-4', 'Q27104196', '4-Diphenylmethoxy-1-methylpiperidine hydrochloride, 95%', 'Diphenylpyraline Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'diphenylpyraline', 'Diphenylpyraline (hydrochloride)', '132-18-3']	281.177964	3.777380000000002	positive	mcedrug	pluskal_fda_drugs_5005_K12_id
XUBOMFCQGDBHNK-UHFFFAOYSA-N	XUBOMFCQGDBHNK	COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1	COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1	Gatifloxacin	['Gatifloxacin', '112811-59-3', 'Tequin', 'Gatiflo', 'Zymar', 'AM-1155', 'Zymaxid', 'gatifloxacin anhydrous', 'AM 1155', 'Zymer', 'CG 5501', '1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'BMS-206584', 'GTFX', 'BMS 206584-01', 'PD 135432', '1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'Gatifloxacin hydrate', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-', 'Gatifloxacin (INN)', 'CHEMBL31', 'MFCD00895399', 'NSC-758701', 'PD-135432', 'CHEBI:5280', 'DTXSID5045704', 'Gatilox', 'Gatiquin', 'Gatispan', '160738-57-8', 'Gaity', 'CG5501', '81485Y3A9A', 'gatifloxin', 'NCGC00068236-02', 'Gatifloxacin 100 microg/mL in Acetonitrile', 'GATIFLOXACIN [INN]', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid', 'Gatifloxacin [USAN:INN]', 'BMS-206584-01', 'DTXCID3025704', 'Bonoq', 'Gatifloxacin (sesquihydrate)', 'Tymer', '(+/-)-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid', 'SMR000043336', 'Gatifloxacin (TN)', 'CAS-112811-59-3', 'Zymer (TN)', '1-cyclopropyl-6-fluoro-8-methoxy-7-', 'SR-01000610458', '(3-methylpiperazin-1-yl)-4-oxo-1,4-', 'BMS-20658401', 'gatifloxacino', 'gatifloxacinum', 'Gatifloxcin', 'Tequin in dextrose 5% in plastic container', 'AM-1155 (*Sesquihydrate*)', 'Gatifloxacin & Gamma Interferon', 'UNII-81485Y3A9A', 'Gatifloxacin,(S)', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', '(+-)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'CG-5501', 'Kinome_3137', 'Spectrum_001909', 'CPD000043336', 'Spectrum2_000487', 'Spectrum3_000999', 'Spectrum4_001127', 'Spectrum5_001468', 'GATIFLOXACIN [MI]', 'SCHEMBL22591', 'BSPBio_002697', 'KBioGR_001613', 'KBioSS_002448', '1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'MLS000040259', 'MLS000759493', 'MLS006011836', 'GATIFLOXACIN [WHO-DD]', 'SPECTRUM1504272', 'SPBio_000353', 'Gatifloxacin Sesquihydrate,(S)', 'GTPL10816', 'KBio2_002442', 'KBio2_005010', 'KBio2_007578', 'KBio3_001917', 'XUBOMFCQGDBHNK-UHFFFAOYSA-N', 'HMS1922J15', 'HMS2090K10', 'HMS2093G06', 'HMS2233D20', 'HMS3259P06', 'HMS3372J10', 'HMS3372J12', 'HMS3715N03', 'Pharmakon1600-01504272', 'AMY17781', 'BCP13408', 'RKL10068', 'Tox21_110984', 'BDBM50117914', 'CCG-39529', 'HB3263', 'NSC758701', 's1340', 'C19H22FN3O4.1.5H2O', 'AKOS004119932', 'AKOS016340697', 'Tox21_110984_1', 'AC-1944', 'CS-1841', 'DB01044', 'KS-1066', 'NC00702', 'NSC 758701', 'NCGC00068236-03', 'NCGC00068236-04', 'NCGC00068236-05', 'NCGC00068236-06', 'NCGC00068236-07', 'NCGC00068236-08', 'NCGC00095126-01', 'NCGC00095126-02', 'NCGC00178525-01', '3-Quinolinecarboxylic acid,1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-', 'HY-10581', 'SY070194', 'SBI-0206764.P001', 'FT-0626635', 'FT-0631189', 'FT-0668952', 'G0325', 'NS00004983', 'C07661', 'D08011', 'G-2380', 'AB00171654-13', 'AB00171654-14', 'AB00171654_16', 'AB00171654_17', 'A802657', 'EN300-19768783', 'Gatifloxacin, Antibiotic for Culture Media Use Only', 'Q2365016', 'SR-01000610458-2', 'SR-01000610458-3', 'BRD-A74980173-001-02-8', 'BRD-A74980173-001-06-9', 'Z1824566854', '1-Cyclopropyl-6-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-3-quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylicacid', '1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic a', '1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazino)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', '1-cyclopropyl-7-(3-methyl-1-piperazinyl)-6-fluoro-8-methoxy-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'Gatifloxacin', 'Gatifloxacin', '112811-59-3']	375.159434	1.55414	positive	mcedrug	pluskal_fda_drugs_5005_K13_id
KDGFLJKFZUIJMX-UHFFFAOYSA-N	KDGFLJKFZUIJMX	CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	Alectinib	['Alectinib', '1256580-46-7', 'CH5424802', 'AF-802', 'CH 5424802', 'AF802', 'RO5424802', 'UNII-LIJ4CT1Z3Y', 'Alectinib (CH5424802)', 'CH-5424802', '9-ethyl-6,6-dimethyl-8-(4-morpholinopiperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile', 'LIJ4CT1Z3Y', 'AF 802', 'RO-5424802', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', 'CH5424802(Alectinib)', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', '9-Ethyl-6,6-Dimethyl-8-[4-(Morpholin-4-Yl)piperidin-1-Yl]-11-Oxo-6,11-Dihydro-5h-Benzo[b]carbazole-3-Carbonitrile', 'CHEMBL1738797', 'CHEBI:90936', 'ARQ-761', 'DTXSID50154840', '9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', 'CHEBI:62268', 'Alectinib [INN]', '5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL)-11-OXO-', '5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-', '9-ethyl-6,11-dihydro-6,6-dimethyl-8-(4-(4-morpholinyl)-1-piperidinyl)-11-oxo-5h-benzo(b)carbazole-3-carbonitrile', 'Alectinib [USAN:INN]', 'alectinibum', '9-ETHYL-6,6-DIMETHYL-8-(4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL)-11-OXO-6,11-DIHYDRO-5H-BENZO(B)CARBAZOLE-3-CARBONITRILE', 'Alectinib free base', 'EMH', 'ALECTINIB [MI]', 'Alectinib (USAN/INN)', 'ALECTINIB [USAN]', 'ALECTINIB [WHO-DD]', 'ch 5424802, Alectinib', 'MLS006010971', 'SCHEMBL896753', 'ALK Inhibitor RO5424802', 'GTPL7739', 'DTXCID7077331', 'AMY3288', 'EX-A406', 'L01XE36', 'KDGFLJKFZUIJMX-UHFFFAOYSA-N', 'CH-5424802 HCl', 'HMS3672C13', 'HMS3744I17', 'BCP02589', 'BDBM50362781', 'MFCD19440988', 'NSC764040', 'NSC764821', 'NSC794611', 'NSC799328', 'RG7853', 's2762', '1256580-46-7 (free base)', 'AKOS025290737', 'BCP9000514', 'CS-0518', 'DB11363', 'NSC-764040', 'NSC-764821', 'NSC-794611', 'NSC-799328', 'RG-7853', 'SB16515', 'NCGC00346688-01', 'NCGC00346688-03', 'NCGC00346688-04', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-', 'AC-29020', 'AS-17008', 'HY-13011', 'SMR004702775', 'NS00072879', 'CH-5424802/RG-7853', 'D10542', 'EN300-7407832', 'J-005256', 'J-519506', 'Q21099132', 'CH5424802,CAS:1256580-46-7', '9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-yl-piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5h-benzo[b]carbazol-3-carbonitril', '9-ETHYL-6,6-DIMETHYL-8-[4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL]-11-OXO-5H,6H,11H-BENZO[B]CARBAZOLE-3-CARBONITRILE', 'Alectinib Hydrochloride', '1256589-74-8', 'AF-802 hydrochloride', 'Alecensa', 'alectinib HCl', 'P9YY73LO6J', 'UNII-P9YY73LO6J', 'Alectinib hydrochloride (JAN)', 'CH5424802 (Hydrochloride)', 'Alectinib (Hydrochloride)', 'alectinib monohydrochloride', '5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-, hydrochloride (1:1)', 'SCHEMBL14991271', 'CH-5424802 HYDROCHLORIDE', '9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[B]carbazole-3-carbonitrile,hydrochloride', 'ALECTINIB HYDROCHLORIDE [JAN]', '9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile hydrochloride', 'Alecensa (TN)', '5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL)-11-OXO-, HYDROCHLORIDE (1:1)', '9-ethyl-6,6-dimethyl-8-(4-(morpholin-4-yl)piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo(b)carbazole-3-carbonitrile hydrochloride', 'AF-802 (Hydrochloride)', 'AGN-PC-09O9BF', 'RO5424802 (Hydrochloride)', 'CHEMBL3707320', 'CH5424802 HCl', 'DTXSID10154841', 'CH 5424802, Alectinib HCl', 'GYABBVHSRIHYJR-UHFFFAOYSA-N', 'BCP09075', 'EX-A1553', 'ALECTINIB HYDROCHLORIDE [MI]', 'HY-13011A', 'MFCD27987893', 's5232', 'AKOS025404940', 'CCG-264759', 'CS-3480', 'SB16516', 'ALECTINIB HYDROCHLORIDE [WHO-DD]', 'CH5424802 (Alectinib) Hydrochloride', 'AC-29721', 'AS-17062', 'ALECTINIB HYDROCHLORIDE [ORANGE BOOK]', 'D10450', 'Q27104897', 'CH5424802 HCl salt, Alectinib HCl salt, AF802 HCl salt', 'CH-5428402 HCl; AF-802 Hydrochloride; RG-7853 Hydrochloride; RO-5424802 Hydrochloride', '9-Ethyl-6,6-dimethyl-8-(4-(morpholin-4-yl)piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo(b)carbazole-3-carbonitrile monohydrochloride', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-yl-piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile monohydrochloride salt', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydrochloride', 'Alectinib', 'Alectinib (Hydrochloride)', '1256589-74-8']	482.268176	3.6359900000000014	both	mcedrug	pluskal_fda_drugs_5005_K13_id
LJOQGZACKSYWCH-LHHVKLHASA-N	LJOQGZACKSYWCH	CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1c2cc(OC)ccc2ncc1	hydroquinidine	"['hydroquinidine', '1435-55-8', 'Dihydroquinidine', 'Hydroconquinine', 'Hydroconchinine', 'Dihydroquinine', '(+)-hydroquinidine', ""(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol"", '8P68XPY4HG', 'Dihydrochinidin', '10,11-Dihydroquinidine', 'MFCD00135599', '(+)-Dihydroquinidine', '(1S)-((2R,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol', ""Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (9S)-"", '(S)-((1S,2R,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol', 'EINECS 215-862-5', 'GNF-Pf-2067', 'UNII-8P68XPY4HG', 'Hydroquinidine, 95%', 'HYDROQUINIDINE [MI]', 'SCHEMBL308961', ""(8R,9S)-10,11-Dihydro-6'-methoxy-9-cinchonanol"", 'CHEMBL531472', 'MEGxp0_001892', 'HYDROQUINIDINE [WHO-DD]', 'ACon1_001481', 'DTXSID50862110', 's4648', 's4658', 'AKOS025146503', 'CCG-267773', 'CCG-267774', 'DB15300', 'NSC 757410', 'NCGC00180461-01', 'NCGC00180461-02', 'NCGC00385753-01', '(+)-Dihydroquinidine, analytical standard', 'AS-16052', 'NS00004163', 'NS00080711', 'A20646', 'Fmoc-(S)-3-Amino-4-(2-naphthyl)butanoicacid', 'Q5276449', 'BRD-K98182306-001-01-3', ""(9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol;Hydroquinidine"", '(S)-((2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol', 'hydroquinidine', 'Hydroquinidine', '1435-55-8']"	326.199428	2.4516600000000004	positive	mcedrug	pluskal_fda_drugs_5005_K13_id
GQYIWUVLTXOXAJ-UHFFFAOYSA-N	GQYIWUVLTXOXAJ	O=NN(CCCl)C(=O)NC1CCCCC1	O=NN(CCCl)C(=O)NC1CCCCC1	lomustine	"['lomustine', '13010-47-4', '1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea', 'CCNU', 'Belustine', 'CeeNU', 'Cecenu', 'CINU', 'Chloroethylcyclohexylnitrosourea', ""Urea, N-(2-chloroethyl)-N'-cyclohexyl-N-nitroso-"", 'Lomustinum', 'Lomustina', 'Gleostine', 'Lomustinum [INN-Latin]', 'Lomustina [INN-Spanish]', ""N-(2-Chloroethyl)-N'-cyclohexyl-N-nitrosourea"", 'Cyclohexyl chloroethyl nitrosourea', '1-(2-Chloroethyl)-3-cyclohexylnitrosourea', 'SRI 2200', 'NSC 79037', 'NSC-79037', 'ICIG 1109', 'NCI-C04740', '(Chloro-2-ethyl)-1-cyclohexyl-3-nitrosourea', 'RB 1509', 'NSC79037', '(Cloro-2-etil)-1-cicloesil-3-nitrosourea', 'CCRIS 860', 'CHEBI:6520', 'CCN-U', 'HSDB 6519', '1-Nitrosourea, 1-(2-chloroethyl)-3-cyclohexyl-', 'Urea, 1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-', 'UNII-7BRF0Z81KG', 'EINECS 235-859-2', '7BRF0Z81KG', 'Lomustine (CeeNU)', 'BRN 2125058', 'DTXSID2023222', 'AI3-52779', 'DTXCID103222', 'CCNU; NSC 79037', '3-(2-chloroethyl)-1-cyclohexyl-3-nitrosourea', '1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea', 'MFCD00012392', 'NCGC00167466-01', 'Lomustinum (INN-Latin)', 'Lomustina (INN-Spanish)', 'LOMUSTINE (MART.)', 'LOMUSTINE [MART.]', 'LOMUSTINE (USP-RS)', 'LOMUSTINE [USP-RS]', 'LOMUSTINE (EP MONOGRAPH)', 'LOMUSTINE [EP MONOGRAPH]', 'LOMUSTINE (USP MONOGRAPH)', 'LOMUSTINE [USP MONOGRAPH]', 'CAS-13010-47-4', 'CCNU [Chloroethyl nitrosoureas]', 'SR-05000001497', '(Cloro-2-etil)-1-cicloesil-3-nitrosourea [Italian]', 'Lomeblastin', 'Belustin', 'Lucostin', 'Lucostine', '1-(2-CHLOROETHYL)-3-CYCLOHEXYL-1-NITROSOUREA (IARC)', '1-(2-CHLOROETHYL)-3-CYCLOHEXYL-1-NITROSOUREA [IARC]', 'Lomustine [USAN:INN:BAN]', 'Prava', 'Gleostine (TN)', 'Lomustine- Bio-X', 'Lomustine, >=98%', 'Lomustine (USP/INN)', 'LOMUSTINE [INN]', 'LOMUSTINE [MI]', 'LOMUSTINE [HSDB]', 'LOMUSTINE [USAN]', 'LOMUSTINE [VANDF]', '1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea [Chloroethyl nitrosoureas]', 'CHEMBL514', 'NCIMech_000220', 'LOMUSTINE [WHO-DD]', 'SCHEMBL3995', 'WLN: L6TJ AMVNNO&2G', 'chloroethylcyclo-hexylnitrosourea', 'GTPL7214', 'LOMUSTINE [ORANGE BOOK]', 'L01AD02', 'GQYIWUVLTXOXAJ-UHFFFAOYSA-N', 'HMS2090A17', 'HMS3655I16', 'Pharmakon1600-01502301', 'BCP06551', 'Tox21_112470', 'BDBM50247919', 'NSC759635', 's1840', 'AKOS005766022', 'Tox21_112470_1', 'AC-8062', 'CCG-213022', 'CS-1461', 'DB01206', 'DS-1269', 'NSC-759635', 'RB-1509', 'NCGC00167466-02', 'NCGC00167466-03', 'BL164634', 'HY-13669', 'NCI60_041743', 'WR-139017', 'AM20070540', 'FT-0627972', 'L0251', 'NS00003479', 'SW220040-1', 'C07079', 'D00363', 'EN300-118685', 'AB00173884-02', 'AB00173884-03', 'AB00173884-04', 'AB00173884_05', 'AB00173884_06', 'A806019', 'Q415378', 'SR-05000001497-1', 'SR-05000001497-3', 'Urea, 1-(2-chloroethyl)-3-cyclohexyl)-1-nitroso-', 'W-108355', 'Lomustine, European Pharmacopoeia (EP) Reference Standard', 'Lomustine, United States Pharmacopeia (USP) Reference Standard', '1-(2-Chloroethyl)-1-[(cyclohexylamino)carbonyl]-2-oxohydrazine #', '2-chloro-N-(cyclohexyl-C-hydroxycarbonimidoyl)-N-nitrosoethan-1-amine', '1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea13010-47-4NCI60_0417431-(2-Chloroethyl)-3-cyclohexylnitrosourea1-Nitrosourea, 1-(2-chloroethyl)-3-cyclohexyl-Be', 'lomustine', 'Lomustine', '13010-47-4']"	233.093104	2.250900000000001	missing	mcedrug	pluskal_fda_drugs_5005_K13_id
BYFMCKSPFYVMOU-UHFFFAOYSA-N	BYFMCKSPFYVMOU	O=C(O)COc1nn(Cc2ccccc2)c2ccccc12	O=C(O)COc1nn(Cc2ccccc2)c2ccccc12	bendazac	['bendazac', '20187-55-7', 'Bendazolic acid', 'Bindazac', '2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid', 'Zildasac', 'Versus', '2-((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid', 'Bendazaco', 'Bendazacum', 'Iwazac', '1-Benzylindazole-3-oxyacetic acid', 'AF 983', '((1-(Phenylmethyl)-1H-indazol-3-yl)oxy)acetic acid', 'EINECS 243-569-2', '[(1-Benzyl-1H-indazol-3-yl)oxy]acetic Acid', 'UNII-G4AG71204O', 'BRN 0893958', '((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid', 'Acetic acid, [[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-', '2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid', 'AF 1934 [LYSINE]', 'CHEBI:31257', 'G4AG71204O', 'MFCD00866158', 'ACETIC ACID, ((1-BENZYL-1H-INDAZOL-3-YL)OXY)-', 'Bindazac; Dogalina; Zildasac; Zildazac', 'Acetic acid, ((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-', '[[1-(Phenylmethyl)-1H-indazol-3-yl]oxy]acetic acid', 'Dogalina', 'Bendazacum [INN-Latin]', 'ACETIC ACID, 2-[[1-(PHENYLMETHYL)-1H-INDAZOL-3-YL]OXY]-', 'Bendazaco [INN-Spanish]', '2-(1-benzylindazol-3-yl)oxyacetic acid', '((1-Benzyl-1H-indazol-3-yl)oxy)essigsaeure', 'Bendazac [USAN:INN:BAN:JAN]', 'Iwazac (TN)', 'Bendaline (Salt/Mix)', 'BENDAZAC [USAN]', 'BENDAZAC [INN]', 'BENDAZAC [JAN]', 'BENDAZAC [MI]', 'BENDAZAC [MART.]', 'BENDAZAC [WHO-DD]', 'Bendazac lysine (Salt/Mix)', 'SCHEMBL25979', 'AF-1934 LYSINE', 'Bendazac (JAN/USAN/INN)', '(1-BENZYL-1H-INDAZOL-3-YLOXY)-ACETICACID', '5-23-11-00246 (Beilstein Handbook Reference)', 'AF 1934 (Salt/Mix)', 'AF 1934 FREE ACID', 'AF-1934 FREE ACID', 'Bendazac, >=98% (HPLC)', 'CHEMBL1089221', 'DTXSID1048334', 'BCP15554', 'AF-983', 's5361', 'AKOS000279916', 'AB07517', 'AC-6789', 'CCG-267264', 'DB13501', 'KS-1230', '[(1-Benzyl-3-indazolyl)oxy]acetic Acid', 'BB166154', 'HY-17480', 'SY014542', '1-Benzyl-3-[1-(carboxy)methoxy]indazole', 'B4223', 'CS-0009216', 'NS00026543', 'D01594', '[(1-BENZYL-1H-indazol-3-yl)-oxy]acetic acid', 'EN300-7361933', 'A814317', 'Q862414', 'J-013103', '2-(1-benzylindazol-3-yl)oxyacetic acid;2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid', 'ACETIC ACID, ((1-(PHENYLMETHYL)-1H-INDAZOL-3-YL)OXY)- (2) ((1-BENZYL-1H-INDAZOL-3-YL)OXY)ACETIC ACID.', 'bendazac', 'Bendazac', '20187-55-7']	282.100442	1.6024599999999996	both	mcedrug	pluskal_fda_drugs_5005_K13_id
BPQMGSKTAYIVFO-UHFFFAOYSA-N	BPQMGSKTAYIVFO	CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1	CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1	Vismodegib	['Vismodegib', '879085-55-9', 'GDC-0449', 'Erivedge', '2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide', 'Vismodegib (GDC-0449)', 'HhAntag691', 'GDC0449', 'GDC 0449', 'vismodegibum', 'NSC-747691', 'NSC 747691', 'NSC-755986', 'UNII-25X868M3DS', 'CHEBI:66903', 'HSDB 8130', '25X868M3DS', 'R 3616', '2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-(methylsulfonyl)benzamide', 'CHEMBL473417', 'DTXSID40236689', 'NSC755986', '2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide', '2-chloro-n-[4-chloro-3-(pyridin-2-yl)phenyl]-4-methanesulfonylbenzamide', '2-Chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)benzamide', 'Benzamide, 2-chloro-N-(4-chloro-3-(2-pyridinyl)phenyl)-4-(methylsulfonyl)-', '2-chloro-n-(4-chloro-3-(2-pyridinyl)phenyl)-4-(methylsulfonyl)benzamide', '2-chloro-N-(4-chloro-3-pyridin-2-yl-phenyl)-4-methanesulfonyl-benzamide', '2-Chloranyl-~{n}-(4-Chloranyl-3-Pyridin-2-Yl-Phenyl)-4-Methylsulfonyl-Benzamide', '2-CHLORO-N-(4-CHLORO-3-PYRIDIN-2-YL)PHENYL)-4-(METHYLSULFONYL)BENZAMIDE', 'Erivedge (TN)', 'Vismodegib [USAN]', 'Vismodegib [USAN:INN]', 'VIS', 'NSC747691', 'Hh-Antag691', 'HhAntag 691', 'Vismodegib, free base', 'RG 3616', 'RG-3616', 'methanesulfonylbenzamide', 'VISMODEGIB [MI]', 'VISMODEGIB [INN]', 'Vismodegib (USAN/INN)', 'VISMODEGIB [VANDF]', 'Vismodegib; GDC-0449', 'R-3616', 'VISMODEGIB [WHO-DD]', 'MLS006012035', 'SCHEMBL302587', 'GTPL6975', 'Hedgehog Antagonist GDC-0449', 'VISMODEGIB [ORANGE BOOK]', 'CUR-691', 'DTXCID20159180', 'GDC-449', 'L01XX43', 'BPQMGSKTAYIVFO-UHFFFAOYSA-N', 'BCPP000223', 'HMS3604K16', 'HMS3654E17', 'BCP01715', 'EX-A2178', 'BDBM50249522', 'MFCD12407408', 'NSC755809', 's1082', 'GDC-0449,Vismodegib, HhAntag691', '2-Chloro-N-(4-chloro-3-(pyridin-2-yl)-phenyl)-4-(methylsulfonyl)benzamide', 'AKOS015966534', 'BCP9000713', 'CCG-264811', 'CS-0255', 'DB08828', 'NSC-755809', 'PB15086', 'NCGC00242497-01', 'NCGC00242497-02', 'NCGC00242497-06', 'NCGC00242497-12', 'AC-26969', 'AS-14066', 'HY-10440', 'SMR004703564', 'FT-0675833', 'NS00072471', 'SW218087-2', 'D09992', 'V-4050', 'AB01565813_02', 'EN300-7413185', 'SR-01000941574', '2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-', 'J-509076', 'Q2070286', 'SR-01000941574-1', '2-Chloro-N-(4-chloro-3-(2-pyridl)phenyl)-4-(methylsulfonyl)benzamide', '2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methyl sulfonyl)benzamide', 'Vismodegib', 'Vismodegib', '879085-55-9']	420.010219	3.7878500000000015	both	mcedrug	pluskal_fda_drugs_5005_K13_id
VJJPUSNTGOMMGY-MRVIYFEKSA-N	VJJPUSNTGOMMGY	COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	etoposide	"['etoposide', '33419-42-0', 'VePesid', 'Toposar', 'trans-Etoposide', '(-)-Etoposide', 'Lastet', 'Zuyeyidal', 'Etoposidum', 'Etoposido', 'VP-16', 'Etoposidum [INN-Latin]', 'Etoposide (VP16)', 'VP-16-213', 'VP 16 (pharmaceutical)', 'Sintopozid', 'Vepesid J', 'VP 16-213', 'Etoposido [INN-Spanish]', '4-Demethylepipodophyllotoxin beta-D-ethylideneglucoside', 'NK 171', 'CCRIS 2392', 'NSC-141540', 'DTXSID5023035', 'HSDB 6517', 'UNII-6PLQ3CP4P3', 'EINECS 251-509-1', '6PLQ3CP4P3', ""4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)"", 'EPEG', 'CHEBI:4911', 'Epipodophyllotoxin VP-16213', 'Etoposide (VP-16)', 'VP 16', ""4'-O-Demethyl-1-O-(4,6-O-ethylidene-beta-D-glucopyranosyl)epipodophyllotoxin"", 'CHEMBL44657', ""Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-ethylidene-beta-D-glucopyranoside)"", ""Epipodophyllotoxin-beta-D-ethyliden-glucoside, 4'-demethyl-"", 'Eposide', 'DTXCID601473876', ""Epipodophyllotoxin, 4'-demethyl-, 4,6-O-ethylidene-beta-D-glucopyranoside"", ""4'-Demethylepipodophyllotoxin 9-(4,6-O-ethylidene-beta-D-glucopyranoside)"", 'NSC 141540', 'Etoposide [USAN:USP:INN:BAN:JAN]', 'Etosid', 'ETOPOSIDE (IARC)', 'ETOPOSIDE [IARC]', 'Etoposidum (INN-Latin)', 'Etoposido (INN-Spanish)', 'ETOPOSIDE (MART.)', 'ETOPOSIDE [MART.]', 'ETOPOSIDE (USP-RS)', 'ETOPOSIDE [USP-RS]', '(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one', ""(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside"", 'Etopophos (phosphate salt)', 'ETOPOSIDE (EP IMPURITY)', 'ETOPOSIDE [EP IMPURITY]', 'ETOPOSIDE (EP MONOGRAPH)', 'ETOPOSIDE (USP IMPURITY)', 'ETOPOSIDE [EP MONOGRAPH]', 'ETOPOSIDE [USP IMPURITY]', 'ETOPOSIDE (USP MONOGRAPH)', 'ETOPOSIDE [USP MONOGRAPH]', 'Etopol', 'Prestwick 211', 'Demethylepipodophyllotoxin-beta-D-ethylideneglucoside', 'VP 16213', 'MFCD00869325', 'NSC141540', 'Etoposide (USAN:USP:INN:BAN:JAN)', '(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one', ""(5R,5aR,8aR,9S)-9-(((4aR,6R,7R,8R,8aS)-7,8-Dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", ""9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one"", 'SMR000112002', 'VePESID (TN)', ""4'-Demethylepipodophyllotoxin ethylidene-.beta.-D-glucoside"", 'Demethyl Epipodophyllotoxin Ethylidine Glucoside', 'Etoposide,(S)', 'NCGC00016821-01', ""(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside"", 'EVP', ""Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[4,6-O-(1R)-ethylidene-.beta.-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-"", 'CAS-33419-42-0', 'Etoposide; VP-16', 'CPD000112002', 'ETOPOSIDE [INN]', 'ETOPOSIDE [JAN]', 'ETOPOSIDE [MI]', 'ETOPOSIDE [HSDB]', 'ETOPOSIDE [USAN]', 'Prestwick3_000396', 'ETOPOSIDE [VANDF]', ""4'-Demethylepipodophyllotoxin ethylidene-beta-D-glucoside"", 'ETOPOSIDE [WHO-DD]', 'ETOPOSIDE [WHO-IP]', 'SCHEMBL4259', 'BSPBio_000611', ""9-((4,6-O-Ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, (5R-(5alpha,5abeta,8aalpha,9beta(R*)))-"", ""9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4- hydroxy-3,4-dimethyloxyphenyl)furo (3',4'':6,7) naptho-(2,3-d)-1,3-dioxol-6 (5aH)-one"", 'MLS000049957', 'MLS001074951', 'MLS001424283', 'MLS002153463', 'MLS002207239', 'MLS002222184', 'Etoposide (JP17/USP/INN)', 'BPBio1_000673', 'GTPL6815', 'ETOPOSIDE [ORANGE BOOK]', 'L01CB01', 'ETOPOSIDUM [WHO-IP LATIN]', 'VJJPUSNTGOMMGY-MRVIYFEKSA-N', 'etoposide4-o-b-d-galactopyranoside', 'HMS2052N05', 'HMS2089F14', 'HMS2096O13', 'HMS2232L03', 'HMS3713O13', 'EX-A1207', 'Tox21_110630', 'Tox21_302201', 'BDBM50127140', 's1225', 'Etoposide - CAS 33419-42-0', 'AKOS007930275', 'BCP9000669', 'CCG-101165', 'CS-1774', 'DB00773', 'Etoposide, synthetic, >=98%, powder', 'NC00415', 'SDCCGSBI-0050405.P002', ""4'-Demethyl-epipodophyllotoxin 9-[4,6-O-(R)-ethylidene-beta-D-glucopyranoside"", 'NCGC00179504-02', 'NCGC00255126-01', 'AS-35312', 'BE164434', ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-((4,6-O-(1R)-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-"", ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one-, 9-((4,6-O-ethylidene-beta-D-glucopyranosyl)oxy)5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl), (5R-(5alpha,5abeta,8aalpha,9beta(R*)))-"", 'HY-13629', 'ETOPOSIDE IMPURITY C (EP IMPURITY)', 'SBI-0051910.P002', 'AB00438905', 'NS00009585', 'EN300-97099', 'C01576', 'D00125', 'AB00438905-17', 'AB00438905-18', 'AB00438905_19', 'Q418817', 'SR-01000763196', 'SR-01000763196-3', 'BRD-K37798499-001-02-5', 'BRD-K37798499-001-05-8', 'BRD-K37798499-001-10-8', 'BRD-K37798499-001-14-0', 'BRD-K37798499-001-27-2', '-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside', 'Etoposide, British Pharmacopoeia (BP) Reference Standard', 'Z1304065033', 'Etoposide, European Pharmacopoeia (EP) Reference Standard', 'Etoposide, United States Pharmacopeia (USP) Reference Standard', ""4''-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)"", ""4'-DEMETHYLEPIPODOPHYLLOTOXIN 9-(4,6-O-(R)-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSIDE)"", 'Etoposide for system suitability, European Pharmacopoeia (EP) Reference Standard', '(5R,5AR,8aR,9S)-9-(((2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahy', ""(5R,5aR,8aR,9S)-9-(((2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", '(5R,5AR,8AR,9S)-9-((4,6-O-((1R)-ETHANE-1,1-DIYL)-.ALPHA.-D-GLUCOPYRANOSYL)OXY)-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDRO(2)BENZOFURO(5,6-F)(1,3)BENZODIOXOL-6(5AH)-ONE', ""(5R,5aR,8aR,9S)-9-[[4,6-O-(1R)-Ethylidene-beta-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one"", '(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one', ""(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3'',4'':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside"", ""[5R-[5?,5a?,8a?,9?(R*)]]-9-[(4,6-?-Ethylidene-?-D-glucopyranosyl)oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6-(5aH)-one"", '121471-01-0', ""9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3'',4'''':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one"", ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE-, 9-((4,6-O-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSYL)OXY)5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL), (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.,9.BETA.(R*)))-"", 'etoposide', 'Etoposide', '33419-42-0']"	588.184291	-1.1375799999999971	both	mcedrug	pluskal_fda_drugs_5005_K13_id
DSSYKIVIOFKYAU-XCBNKYQSSA-N	DSSYKIVIOFKYAU	CC12CCC(CC1=O)C2(C)C	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2	D-CAMPHOR	['D-CAMPHOR', '464-49-3', '(+)-Camphor', '(R)-(+)-Camphor', '(R)-Camphor', '(1R)-(+)-Camphor', '(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one', '(+)-Bornan-2-one', 'DL-Camphor', 'Camphora', 'D(+)-Camphor', '(1R,4R)-camphor', 'Camphor, Racemic', 'Camphor(D)', 'Dextrocamphor', 'Camphor (1R)', '(+)-2-Bornanone', 'Natural camphor', 'Camphor D-form', 'camphor (natural)', 'Camphor, dl-', 'D-(+)-Camphor', 'Camphor, D-', 'Camphor (synthetic)', 'FEMA No. 2230', 'Camphor, (+)-', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1R,4R)-', 'd-Camphor [JAN]', 'FEMA NO. 4513', 'NSC-755918', '5TJD82A1ET', 'SYNTHETIC CAMPHOR', 'DTXSID4024721', 'CHEBI:15396', 'd-2-Bornanone', 'N20HL7Q941', 'Bicyclo(2.2.1)heptane-2-one, 1,7,7-trimethyl-', '(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one', '(1R)-Camphor', 'NCGC00090681-04', 'DTXCID804721', '(1R,4R)-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-one', 'Zang Qi', 'Camphor, (1R,4R)-(+)-', 'Alcanfor', 'Camphor [USP]', 'Japanese camphor', 'Camphor USP', 'd-2-Camphanone', 'Caswell No. 155', 'CAMPHOR, RACEMIC (EP MONOGRAPH)', 'CAMPHOR, RACEMIC [EP MONOGRAPH]', 'CAS-464-49-3', 'Camphor, (+/-)-', 'UNII-5TJD82A1ET', 'HSDB 37', 'Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1R)-', 'Camphorwood', 'Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1R,4R)-', 'Laurus camphora', 'Camphor laurel', 'UNII-N20HL7Q941', 'd-Camphor; (1R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one', 'EINECS 200-945-0', 'EINECS 244-350-4', 'Camphora camphora', 'D-(+)-Camphor;(1R)-(+)-Camphor', 'EPA Pesticide Chemical Code 015602', 'BRN 1907611', 'BRN 3196099', '?DL-Camphor', 'Cinnamonum camphora', 'Kampfer [German]', 'camphor-(+)', 'EINECS 207-355-2', '( S)-camphor', 'AI3-18783', 'UN2717', '2-Kamfanon [Czech]', '(+-)-Camphor', 'Camphor, 96%', 'EC 200-945-0', 'CAMPHORA [HPUS]', '0-07-00-00135 (Beilstein Handbook Reference)', '4-07-00-00213 (Beilstein Handbook Reference)', 'CAMPHOR [HSDB]', 'CAMPHOR [INCI]', 'AI3-01698', 'CAMPHOR [MI]', 'Spectrum2_000383', 'Spectrum3_000322', 'CAMPHOR [USP-RS]', 'CAMPHOR [WHO-DD]', 'D-CAMPHOR [FHFI]', 'DL-CAMPHOR [JAN]', 'Huile de camphre [French]', 'D-CAMPHOR [WHO-DD]', 'SCHEMBL16069', 'BSPBio_001923', 'CAMPHOR D-FORM [MI]', 'SPBio_000565', '(+)-CAMPHOR [FCC]', 'D-Camphor, >=97%, FG', 'CHEMBL504760', '(1R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one', 'BDBM36263', 'KBio3_001143', 'D-CAMPHOR [EP MONOGRAPH]', 'D-Camphor, natural, 96%, FG', 'Pharmakon1600-01500156', '(1R)-(+)-Camphor, 98%', '(1R,4R)-(+)-CAMPHOR', '8008-51-3', 'HY-B1173', 'Tox21_110995', 'Tox21_202187', 'Tox21_303052', 'NSC755918', '(+/-)-Camphor, >=95.5%', 'AKOS016001972', 'Tox21_110995_1', 'CS-4779', 'DB01744', 'NSC 755918', 'D-Camphor 1000 microg/mL in Methanol', 'D-Camphor, analytical reference material', 'NCGC00090681-01', 'NCGC00090681-02', 'NCGC00090681-06', 'NCGC00090681-07', 'NCGC00090730-03', 'NCGC00257061-01', 'NCGC00259736-01', 'BS-42283', '(+/-)-Camphor, puriss., 96-101%', 'SBI-0206668.P002', 'NS00098944', 'EN300-84949', 'E75796', '(+/-)-Camphor, SAJ first grade, >=96.0%', 'AB00443849_03', 'Camphor, synthetic [UN2717]  [Flammable solid]', '(+/-)-Camphor, purum, synthetic, >=95.0% (GC)', 'Q27089415', 'Camphor (dl), primary pharmaceutical reference standard', 'Z1255434759', 'Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1theta)-', 'Camphor, United States Pharmacopeia (USP) Reference Standard', '(+)-Camphor, purum, natural, >=97.0% (sum of enantiomers, GC)', 'Camphor (racemic), European Pharmacopoeia (EP) Reference Standard', 'D-Camphor, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-Camphor, meets analytical specification of Ph.??Eur., BP, racemic, >=95% (GC)', 'D-CAMPHOR', '(+)-Camphor', '464-49-3']	152.120115	2.401700000000001	missing	mcedrug	pluskal_fda_drugs_5005_K13_id
VPHPQNGOVQYUMG-UHFFFAOYSA-N	VPHPQNGOVQYUMG	COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1	COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1	Liranaftate	['Liranaftate', '88678-31-3', 'Piritetrate', 'Liranaftate [INN]', 'Zefnart', 'M-732', 'Piritetrate;M-732', 'O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxypyridin-2-yl)-N-methylcarbamothioate', 'O-(5,6,7,8-tetrahydronaphthalen-2-yl) (6-methoxypyridin-2-yl)(methyl)carbamothioate', 'DTXSID6046470', '5253IGO5X3', 'O-(5,6,7,8,-Tetrahydro-2-naphthyl) 6-methoxy-N-methylthio-2-pyridinecarbamate', 'NCGC00164601-01', 'Liranaftato', 'Liranaftatum', 'DTXCID4026470', 'Liranaftatum [INN-Latin]', 'Liranaftato [INN-Spanish]', 'O-(5,6,7,8-TETRAHYDRO-2-NAPHTHYL) N-(6-METHOXY-2-PYRIDYL)-N-METHYLTHIOCARBAMATE', 'CAS-88678-31-3', 'Piritetate', 'UNII-5253IGO5X3', 'Zefnart (TN)', 'M-732; Piritetrate', 'Liranaftate (JAN/INN)', 'LIRANAFTATE [MI]', 'LIRANAFTATE [JAN]', 'LIRANAFTATE [MART.]', 'LIRANAFTATE [WHO-DD]', 'MLS006011138', 'SCHEMBL180466', 'CHEMBL1591365', 'CHEBI:31775', 'GLXC-25562', 'HMS3714A16', 'BCP11494', 'HY-B0348', 'O-tetralin-6-yl N-(6-methoxy-2-pyridyl)-N-methyl-carbamothioate', 'Tox21 112223', 'Tox21_112223', 'MFCD00865576', 's1997', 'AKOS015852015', 'Tox21_112223_1', 'AB07498', 'AC-3400', 'CCG-220727', 'NCGC00164601-02', 'NCGC00164601-03', 'AS-56279', 'Carbamothioic acid, (6-methoxy-2-pyridinyl)methyl-, O-(5,6,7,8-tetrahydro-2-naphthalenyl) ester', 'SMR002204143', 'FT-0630959', 'L0301', 'NS00126071', 'D01550', 'AB01566849_01', 'SR-01000872646', 'SR-01000872646-1', 'Q27167100', '(6-METHOXY-2-PYRIDINYL)-METHYLCARBAMOTHIOIC ACID', 'O-(5,6,7,8-Tetrahydronaphthalen-2-yl) (6-methoxypyridin-2-yl)methylthiocarbamate', 'O-5,6,7,8-tetrahydronaphthalen-2-yl 6-methoxypyridin-2-yl(methyl)carbamothioate', '(6-Methoxypyridin-2-yl)(methyl)carbamothioic Acid O-(5,6,7,8-Tetrahydronaphthalen-2-yl) Ester', 'Liranaftate', 'Liranaftate', '88678-31-3']	328.124549	2.3542500000000004	positive	mcedrug	pluskal_fda_drugs_5005_K14_id
FYDWDCIFZSGNBU-UHFFFAOYSA-N	FYDWDCIFZSGNBU	CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1	CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1	Revefenacin	"['Revefenacin', '864750-70-9', 'TD-4208', 'Yupelri', 'GSK-1160724', 'GSK1160724', 'G2AE2VE07O', 'Revefenacin [INN]', 'Revefenacin [WHO-DD]', 'UNII-G2AE2VE07O', ""1-(2-(4-((4-Carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl N-((1,1'-biphenyl)-2-yl)carbamate"", '864750-70-9 (free base)', 'TD4208', '[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate', ""1-(2-(3-((4-carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate"", 'Biphenyl-2-ylcarbamic acid 1-(2-((4-(4-carbamoylpiperidin-1-ylmethyl)benzoyl)methylamino)ethyl)piperidin-4-yl ester', 'Biphenyl-2-ylcarbamic acid, 1-(2-((4-(4-carbamoylpiperidin-1-ylmethyl)benzoyl)methylamino)ethyl)piperidin-4-yl ester', ""Carbamic acid, N-(1,1'-biphenyl)-2-yl-, 1-(2-((4-((4-(aminocarbonyl)-1-piperidinyl)methyl)benzoyl)methylamino)ethyl)-4-piperidinyl ester"", ""1-(2-(4-((4-Carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate"", 'TD-4208; GSK-1160724;[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate', 'revefenacina', 'revefenacine', 'revefenacinum', 'REVEFENACIN [MI]', 'Revefenacin (USAN/INN)', 'Revefenacin [USAN:INN]', 'REVEFENACIN [USAN]', 'Revefenacin;GSK1160724', 'SCHEMBL356480', 'CHEMBL3833319', 'GTPL10129', 'R03BB08', 'REVEFENACIN [ORANGE BOOK]', 'DTXSID701027775', 'HMS3886K17', 'Revefenacin [USAN:INN:WHO-DD]', 'AMY16789', 'BCP15793', 'EX-A1722', 's5258', 'AKOS037649398', 'CCG-270187', 'CS-7743', 'DB11855', 'SB17262', 'BS-18189', 'HY-15851', 'NS00073361', 'D10978', 'A903445', 'EN300-20352165', 'Q27278649', 'Revefenacin;  TD 4208; TD4208; GSK-1160724; GSK1160724; GSK 1160724', ""1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate"", '1211931-83-7', ""TD-4208; TD 4208; TD4208; GSK-1160724; GSK1160724;1-(2-(4-((4-Carbamoylpiperidin-1-yl)methyl)-N-methylbenzamido)ethyl)piperidin-4-yl N-((1,1'-biphenyl)-2-yl)carbamate"", 'Revefenacin', 'Revefenacin', '864750-70-9']"	597.331505	3.965950000000002	both	mcedrug	pluskal_fda_drugs_5005_K14_id
YYFGRAGNYHYWEZ-UHFFFAOYSA-N	YYFGRAGNYHYWEZ	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1	Eprobemide	['Eprobemide', '87940-60-1', '4-chloro-N-[3-(morpholin-4-yl)propyl]benzamide', 'Eprobemide [INN]', 'LIS 630', '4-chloro-N-(3-morpholin-4-ylpropyl)benzamide', 'URX5F7RDER', '4-Chloro-N-(3-morpholinopropyl)benzamide', 'DTXSID3046409', 'NCGC00164516-01', 'NCGC00164516-02', 'p-Chloro-N-(3-morpholinopropyl)benzamide', '4-Chloro-N-[3-(4-morpholinyl)propyl]benzamide', 'DTXCID1026409', 'Eprobemida', 'Eprobemidum', 'CAS-87940-60-1', 'UNII-URX5F7RDER', 'Eprobemidum [INN-Latin]', 'Eprobemida [INN-Spanish]', 'befole', 'Bephol', 'CBMicro_028607', 'Eprobemide (LIS 630)', 'SCHEMBL570896', 'CHEMBL2104298', 'YYFGRAGNYHYWEZ-UHFFFAOYSA-N', 'BCP30208', 'HY-B1413', 'Tox21 112151', 'Tox21_112151', 'BDBM50276876', 's2419', 'AKOS002663030', 'Tox21_112151_1', 'CCG-213898', 'LIS 630;LIS630;LIS-630', 'BS-17747', 'BIM-0028524.P001', 'CS-0013131', 'D81891', 'AB00093932-01', 'AB00093932_02', 'EN300-18048786', 'SR-01000944262', 'Q4086013', 'SR-01000944262-1', '4-chloro-N-[3-(1,4-oxazinan-4-yl)propyl]benzamide', 'F1018-1170', 'Eprobemide', 'Eprobemide', '87940-60-1']	282.113506	1.73739	both	mcedrug	pluskal_fda_drugs_5005_K14_id
DSSYKIVIOFKYAU-UHFFFAOYSA-N	DSSYKIVIOFKYAU	CC12CCC(CC1=O)C2(C)C	CC12CCC(CC1=O)C2(C)C	camphor	['camphor', '76-22-2', '2-Camphanone', 'DL-Camphor', '2-Bornanone', '(+/-)-Camphor', '1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one', 'Bornan-2-one', '(+)-Camphor', 'Alphanon', 'Kampfer', '21368-68-3', 'Formosa camphor', 'Laurel camphor', 'Matricaria camphor', 'Camphor, synthetic', 'Bornane, 2-oxo-', '1,7,7-Trimethylnorcamphor', 'Japan camphor', '2-Camphonone', 'Huile de camphre', '2-Kamfanon', 'l-(-)-Camphor', 'DL-Bornan-2-one', '2-Keto-1,7,7-trimethylnorcamphane', 'D-(+)-Camphor', 'Norcamphor, 1,7,7-trimethyl-', '1,7,7-Trimethylbicyclo[2.2.1]-2-heptanone', 'DTXSID5030955', 'CHEBI:36773', '4,7,7-trimethylbicyclo[2.2.1]heptan-3-one', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-', 'Caswell No. 155', 'SYNTHETIC CAMPHOR', 'DTXCID3010955', '1,7,7-Trimethylbicyclo(2.2.1)-2-heptanone', '1,7,7-Trimethylbicyclo(2.2.1)heptan-2-one', 'Zang Qi', 'HSDB 37', '(-)-Alcanfor', 'MFCD00074738', '( inverted exclamation markA)-Camphor', 'Camphor, (1R,4R)-(+)-', 'Camphor, (+/-)-', 'EINECS 200-945-0', 'EINECS 244-350-4', 'UNII-5TJD82A1ET', 'EPA Pesticide Chemical Code 015602', 'BRN 1907611', 'BRN 3196099', 'AI3-18783', '(1RS,4RS)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one', 'Formosa', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (.+/-.)-', 'Camphor (USP)', 'EC 200-945-0', '0-07-00-00135 (Beilstein Handbook Reference)', '4-07-00-00213 (Beilstein Handbook Reference)', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1R)-', 'racemic camphor', 'NSC26351', 'DisperseYellow3', 'MFCD00064149', 'Camphor, natural', 'DL-2-Bornanone', '8008-51-3', '()-Camphor', 'Heet (Salt/Mix)', 'Sarna (Salt/Mix)', '(?)-Camphor', 'dl-Camphor (JP17)', '(.+/-.)-Camphor', 'SCHEMBL16068', 'Camphor, (.+/-.)-', 'MLS001055495', 'CHEMBL15768', 'DivK1c_000724', 'GTPL2422', 'HMS502E06', 'KBio1_000724', 'Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1S)-', 'NINDS_000724', 'HMS2268A06', 'HMS3885J06', 'HY-N0808', 'Tox21_200237', 's3851', 's4516', 'AKOS000118728', 'AKOS022060577', 'AC-5284', 'CCG-266237', 'CCG-266238', 'DB14156', 'LMPR0102120001', 'UN 2717', 'CAS-76-22-2', 'IDI1_000724', 'USEPA/OPP Pesticide Code: 015602', 'NCGC00090681-05', 'NCGC00090730-01', 'NCGC00090730-02', 'NCGC00090730-05', 'NCGC00257791-01', '1ST40229', 'AC-15523', 'SMR000386909', 'SY035827', 'VS-03622', '(1R,4R)-1,7,7-trimethylnorbornan-2-one', 'C1251', 'CS-0009813', 'FT-0607017', 'FT-0607018', 'FT-0608303', 'NS00003762', '4,7,7-trimethyl-3-bicyclo[2.2.1]heptanone', 'EN300-19186', '1,7,7-trimethyl-bicyclo[2.2.1]heptan-6-one', 'C00809', 'C18369', 'D00098', 'E75814', '1,7,7-Trimethyl-bicyclo[2.2.1]heptan-2-one', 'A838646', 'Q181559', 'Q-200784', 'W-109539', 'W-110530', '(+/-)-1,7,7-trimethyl-bicyclo[2,2,1]heptane-2-one', 'F0001-0763', 'Z104473074', 'camphor', 'Camphor', '76-22-2']	152.120115	2.401700000000001	missing	mcedrug	pluskal_fda_drugs_5005_K14_id
UCFGDBYHRUNTLO-QHCPKHFHSA-N	UCFGDBYHRUNTLO	CCC1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4	topotecan	"['topotecan', '123948-87-8', 'Hycamptamine', 'Topotecan lactone', 'Hycamptin', 'Nogitecan', '(S)-Topotecan', 'Topotecane', 'Topotecanum', 'Topotecane [INN-French]', 'Topotecanum [INN-Latin]', 'Topophore C', 'TopoCED', '9-Dimethylaminomethyl-10-hydroxycamptothecin', 'Topotecan Actavis', 'UNII-7M7YKX2N15', 'NSC-641007', '7M7YKX2N15', 'CCRIS 8163', 'CHEBI:63632', 'HSDB 8213', 'CHEMBL84', 'NSC609699', 'Hycamtin (TN)', 'SK-S-104864-A', 'SKF-104864', ""(S)-10-((Dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (4S)-"", 'Hycamtamine', 'DTXSID3042685', 'FF-10850 (liposomal topotecan)', 'NSC641007', ""(4S)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", ""(S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE"", '9-[(dimethylamino)methyl]-10-hydroxy-(4S)-camptothecin', 'SK&F-104864', 'Topotecane (INN-French)', 'Topotecanum (INN-Latin)', 'Topotecan [INN:BAN]', '(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione', ""(S)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione"", ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-, (S)-"", 'SKF-104864-A', 'SK&F-104864-A', 'TOPOTECANHYDROCHLORIDE', '10-HYDROXY-9-((DIMETHYLAMINO)METHYL)-(20S)-CAMPTOTHECIN', 'CHEMBL1607', 'Topotecan (BAN)', '(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione', ""(S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]-quinoline-3,14(4H,12H)-dione"", ""(S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", ""1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 10-((DIMETHYLAMINO)METHYL)-4-ETHYL-4,9-DIHYDROXY-, (4S)-"", 'SK&F-S-104864A', 'NSC 609669', 'SR-01000763672', 'SK&F 104864 A', '9-((dimethylamino)methyl)-10-hydroxy-(4S)-camptothecin', 'MFCD00870670', ""(4S)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", ""(s)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)-quinoline-3,14(4H,12H)-dione"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (S)-"", 'SKF-S 104864', 'Topotecanum (Latin)', 'SKF 104864', 'TOPOTECAN [INN]', 'TOPOTECAN [MI]', '123948-88-9', '9 Dimethylaminomethyl 10 hydroxycamptothecin', 'TOPOTECAN [VANDF]', 'SCHEMBL3836', 'TOPOTECAN [WHO-DD]', 'NCIStruc1_001659', 'NCIStruc2_001796', 'BSPBio_002348', 'TOPOTECAN [EMA EPAR]', 'cid_60699', 'GTPL7101', 'DTXCID1022685', 'EX-A834', 'UCFGDBYHRUNTLO-QHCPKHFHSA-N', 'HMS2090B20', 'HMS3715L03', 'BDBM50008935', 'BDBM50034026', 'HSCI1_000228', 's9321', 'AKOS015966792', 'CCG-221171', 'DB01030', 'SMP2_000312', 'SMP2_000327', 'NCGC00014925-02', 'NCGC00014925-03', 'NCGC00014925-04', 'NCGC00014925-07', 'NCGC00014925-10', 'NCGC00014925-24', 'NCGC00178695-01', 'AC-11592', 'AC-34812', 'AS-75098', 'BP-29353', 'HY-13768', 'NCI60_004771', 'dimethylaminomethyl-ethyl-dihydroxy-[?]dione', 'NS00003193', 'dihydroxy(oxo)silane; dioxido(dioxo)molybdenum', 'D08618', 'EN300-117268', 'AB00641837-09', 'AB00641837-11', 'AB00641837-12', 'AB00641837-13', 'AB00641837-14', 'AB00641837_15', 'AB00641837_16', 'A805171', 'A892572', 'Q419953', 'SR-01000763672-3', 'SR-01000763672-4', 'BRD-K55696337-001-03-2', 'BRD-K55696337-003-08-7', 'Z1501485359', '9-((dimethylamino)methyl)-10-hydroxy-(20S)-camptothecin', 'Topotecan hydrochloride hydrate, >=98% (HPLC and enzymatic)', '(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0(2),(1)(1).0?,?.0(1)?,(2)?]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', '(20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(4-Ethyl-4,9-dihydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-10-ylmethyl)-dimethyl-ammonium', ""(S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3'''',4'''':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE"", ""(S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione monohydrochloride; Nogitecan hydrochloride; Hycamtin"", '(S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione; hydrochloride', '(S)-11-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '(S)-11-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione; hydrochloride', ""10-dimethylaminomethyl-4-ethyl-4,9-dihydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3'''',4'''':6,7]indolizino[1,2-b]quinoline-3,14-dione"", '10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (Topotecan)', '10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione(Topotecan)', '10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione; hydrochloride', ""1H-Pyrano[3',7]indolizino[1,2-b]quinoline- 3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (4S)-"", 'Topotecan (Hydrochloride)', '119413-54-6', 'topotecan', 'Topotecan (Hydrochloride)', '119413-54-6']"	421.163771	1.2569999999999997	both	mcedrug	pluskal_fda_drugs_5005_K14_id
AXKPFOAXAHJUAG-UHFFFAOYSA-N	AXKPFOAXAHJUAG	NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	Pipamperone	"['Pipamperone', '1893-33-0', 'Floropipamide', 'Dipiperon', 'Dipiperone', 'Dipiperal', 'Piperonyl', 'Piperonil', 'R 3345', 'Pipamperona', 'Pipamperonum', 'pipamperone hydrochloride', 'McN-JR-3345', 'Pipaneperone', 'Pipamperone free base', 'PIPAMPERONE DIHYDROCHLORIDE  APPROX. 99', 'NSC-759178', ""1'-(3-(p-Fluorobenzoyl)propyl)-(1,4'-bipiperidine)-4'-carboxamide"", ""(1,4'-BIPIPERIDINE)-4'-CARBOXAMIDE, 1'-(3-(p-FLUOROBENZOYL)PROPYL)-"", 'CHEBI:78549', '1893-33-0 (free base)', ""4'-Fluoro-4-(4-N-piperidino-4-carbamidopiperidino)butyrophenone"", 'p-Fluoro-gamma-(4-piperidino-4-carbamoylpiperidino)butyrophenone', 'R-3345', 'Carpiperone', 'Fluoropipamide', ""[1,4'-Bipiperidine]-4'-carboxamide, 1'-[4-(4-fluorophenyl)-4-oxobutyl]-"", '1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide', 'Floropipamide; McN-JR 3345; R 3345', '5402501F0W', ""(1,4'-Bipiperidine)-4'-carboxamide, 1'-(4-(4-fluorophenyl)-4-oxobutyl)-"", ""1'-[4-(4-fluorophenyl)-4-oxobutyl]-1,4'-bipiperidine-4'-carboxamide"", ""1'-(4-(4-fluorophenyl)-4-oxobutyl)-[1,4'-bipiperidine]-4'-carboxamide"", 'Pipamperonum [INN-Latin]', 'Pipamperona [INN-Spanish]', 'Pipamperone [USAN:INN:BAN]', 'CCRIS 9071', 'NCGC00165864-02', 'BRN 0496532', 'Pipamperon', ""1'-(4-(4-fluorophenyl)-4-oxobutyl)-1,4'-bipiperidine-4'-carboxamide"", ""1'-[4-(4-Fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide"", 'UNII-5402501F0W', 'Propitan (Salt/Mix)', 'Isonipacotamide, 1-(3-(p-fluorobenzoyl)propyl)-4-piperidino-', 'PIPAMPERONE [MI]', 'PIPAMPERONE [INN]', 'Pipamperone (USAN/INN)', 'PIPAMPERONE [USAN]', 'GTPL92', 'SCHEMBL2412', 'PIPAMPERONE [MART.]', 'PIPAMPERONE [WHO-DD]', '5-22-13-00536 (Beilstein Handbook Reference)', 'McN-JR 3345', 'CHEMBL440294', 'DTXSID8048369', 'BDBM81483', 'HMS3264G14', 'Pharmakon1600-01505690', 'NSC_4830', ""1'-(3-(p-Fluorobenzoyl)propyl)(1,4'-bipiperidine)-4'-carboxamide"", 'MFCD00242979', 'NSC759178', 'PDSP1_001560', 'PDSP2_001544', 'AKOS040734867', 'CCG-213514', 'DB09286', 'NSC 759178', 'NCGC00165864-01', 'AC-32938', 'MS-26084', 'PIPAMPERONEDIHYDROCHLORIDEAPPROX.99', 'CAS_1893-33-0', 'SBI-0206899.P001', 'HY-100703', 'CS-0020023', 'NS00010433', 'P2315', 'D02622', 'AB01563106_01', 'A929272', 'L000727', 'Q415118', 'SR-05000001930', 'SR-05000001930-1', 'BRD-K26801045-001-01-1', 'Isonipecotamide, 1-(3-(p-fluorobenzoyl)propyl)-4-piperidino-', 'p-Fluoro-.gamma.-(4-piperidino-4-carbamoylpiperidino)butyrophenone', ""1,4'-Bipiperidine)-4'-carboxamide, 1'-(4-(4-fluorophenyl)-4-oxobutyl)-"", '1-(4-fluorophenyl)-4-(4-piperidino-4-carbamoylpiperidino)-1-butanone', 'Pipamperone', 'Pipamperone', '1893-33-0']"	375.232205	2.53969	positive	mcedrug	pluskal_fda_drugs_5005_K14_id
KDGFLJKFZUIJMX-UHFFFAOYSA-N	KDGFLJKFZUIJMX	CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1	Alectinib	['Alectinib', '1256580-46-7', 'CH5424802', 'AF-802', 'CH 5424802', 'AF802', 'RO5424802', 'UNII-LIJ4CT1Z3Y', 'Alectinib (CH5424802)', 'CH-5424802', '9-ethyl-6,6-dimethyl-8-(4-morpholinopiperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile', 'LIJ4CT1Z3Y', 'AF 802', 'RO-5424802', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', 'CH5424802(Alectinib)', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', '9-Ethyl-6,6-Dimethyl-8-[4-(Morpholin-4-Yl)piperidin-1-Yl]-11-Oxo-6,11-Dihydro-5h-Benzo[b]carbazole-3-Carbonitrile', 'CHEMBL1738797', 'CHEBI:90936', 'ARQ-761', 'DTXSID50154840', '9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile', 'CHEBI:62268', 'Alectinib [INN]', '5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-6,6-DIMETHYL-8-(4-(4-MORPHOLINYL)-1-PIPERIDINYL)-11-OXO-', '5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-', '9-ethyl-6,11-dihydro-6,6-dimethyl-8-(4-(4-morpholinyl)-1-piperidinyl)-11-oxo-5h-benzo(b)carbazole-3-carbonitrile', 'Alectinib [USAN:INN]', 'alectinibum', '9-ETHYL-6,6-DIMETHYL-8-(4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL)-11-OXO-6,11-DIHYDRO-5H-BENZO(B)CARBAZOLE-3-CARBONITRILE', 'Alectinib free base', 'EMH', 'ALECTINIB [MI]', 'Alectinib (USAN/INN)', 'ALECTINIB [USAN]', 'ALECTINIB [WHO-DD]', 'ch 5424802, Alectinib', 'MLS006010971', 'SCHEMBL896753', 'ALK Inhibitor RO5424802', 'GTPL7739', 'DTXCID7077331', 'AMY3288', 'EX-A406', 'L01XE36', 'KDGFLJKFZUIJMX-UHFFFAOYSA-N', 'CH-5424802 HCl', 'HMS3672C13', 'HMS3744I17', 'BCP02589', 'BDBM50362781', 'MFCD19440988', 'NSC764040', 'NSC764821', 'NSC794611', 'NSC799328', 'RG7853', 's2762', '1256580-46-7 (free base)', 'AKOS025290737', 'BCP9000514', 'CS-0518', 'DB11363', 'NSC-764040', 'NSC-764821', 'NSC-794611', 'NSC-799328', 'RG-7853', 'SB16515', 'NCGC00346688-01', 'NCGC00346688-03', 'NCGC00346688-04', '9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-', 'AC-29020', 'AS-17008', 'HY-13011', 'SMR004702775', 'NS00072879', 'CH-5424802/RG-7853', 'D10542', 'EN300-7407832', 'J-005256', 'J-519506', 'Q21099132', 'CH5424802,CAS:1256580-46-7', '9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-yl-piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile', '9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5h-benzo[b]carbazol-3-carbonitril', '9-ETHYL-6,6-DIMETHYL-8-[4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL]-11-OXO-5H,6H,11H-BENZO[B]CARBAZOLE-3-CARBONITRILE', 'Alectinib', 'Alectinib', '1256580-46-7']	482.268176	3.6359900000000014	both	mcedrug	pluskal_fda_drugs_5005_K14_id
IBLNKMRFIPWSOY-FNORWQNLSA-N	IBLNKMRFIPWSOY	CC(C)(C)C(O)C=Cc1cc2c(cc1)OCO2	CC(C)(C)C(O)/C=C/c1cc2c(cc1)OCO2	STIRIPENTOL	['STIRIPENTOL', '49763-96-4', 'Diacomit', 'BCX 2600', 'Estiripentol', '1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol', 'Stiripentolum', '137767-55-6', 'BCX-2600', 'Stiripentolum [INN-Latin]', 'EINECS 256-480-9', 'Estiripentol [INN-Spanish]', 'BRN 1313047', '1-(Benzo[d][1,3]dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', '4,4-Dimethyl-1-((3,4-methylenedioxy)phenyl)-1-penten-3-ol', 'MFCD00869310', '(1E)-1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', 'DTXCID1028994', 'DTXSID6049068', '(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', '1-Penten-3-ol, 4,4-dimethyl-1-(3,4-methylenedioxyphenyl)-', 'BCX2600', '5-19-02-00640 (Beilstein Handbook Reference)', 'NCGC00185769-01', '(E)-1-(Benzo[d][1,3]dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', '1-Penten-3-ol, 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-', 'Stiripentolum (INN-Latin)', 'Estiripentol (INN-Spanish)', 'R02XOT8V8I', 'Stiripentol [USAN:INN]', 'Stiripentol (MART.)', 'Stiripentol [MART.]', '4,4-Dimethyl-1-(3,4-methylenedioxyphenyl)-1-penten-3-ol', 'SMR000449279', 'Diacomit (TN)', 'ME-2080', 'CPD000449279', 'MLS000758313', 'MLS001424144', 'SCHEMBL216436', 'Stiripentol (JAN/USAN/INN)', 'GTPL5469', 'SCHEMBL2533815', '1-(1,3-Benzodioxol-5yl)-4,4-dimethyl-1-penten-3-ol', 'CHEMBL1983350', 'CHEBI:94435', 'Stiripentol, >=98% (HPLC)', 'DTXSID80860609', 'N03AX17', 'STIRIPENTOL [ORANGE BOOK]', 'CHEBI:228488', '4,4-dimethyl-1-[3,4(methylenedioxy)-phenyl]-1-penten-3-ol', 'HMS2052K07', 'HMS2232P06', 'HMS3886M17', 'BCP10434', 'Tox21_113622', 'BDBM50504273', 's5266', 'AKOS025149123', 'AKOS027255159', 'CCG-101092', 'CCG-266819', 'CS-7801', 'DB09118', 'NC00342', 'NCGC00185769-02', 'BS-16863', 'CAS-49763-96-4', 'HY-103392', 'NS00008014', 'D05928', 'W10731', 'BCX2600; BCX-2600; BCX 2600', 'EN300-7393003', 'Q412182', '(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol', '(1E)-1-(1,3-dioxaindan-5-yl)-4,4-dimethylpent-1-en-3-ol', '(1E,3RS)-1-(Benzo(d)(1,3)dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol', '131206-47-8', 'STIRIPENTOL', 'Stiripentol', '49763-96-4']	234.125594	1.85597	missing	mcedrug	pluskal_fda_drugs_5005_K14_id
YSEXMKHXIOCEJA-FVFQAYNVSA-N	YSEXMKHXIOCEJA	COC12CC(COC(=O)c3cc(Br)cnc3)CN(C)C1Cc1cn(C)c3cccc2c13	CO[C@]12C[C@@H](COC(=O)c3cc(Br)cnc3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13	nicergoline	['nicergoline', '27848-84-6', 'Nimergoline', 'ergobel', 'Nicergolinum', 'Nicotergoline', 'Sermion', 'cergodum', 'duracebrol', 'nicergolent', 'Vasospan', 'Circo-Maren', 'Nimergoline base', 'Dilasenil', 'Ergotop', 'Nilogrin', 'Memoq', 'Sermion (TN)', '10-Methoxy-1,6-dimethylergoline-8beta-methanol 5-bromonicotinate', 'JCV8365FWN', '10-Methoxy-1,6-dimethylergoline-8beta-methanol 5-bromonicotinate (ester)', 'DTXSID7045607', 'CHEBI:31902', 'Nicergolin [German]', 'Nicergolina [DCIT]', 'MFCD00869626', 'NSC-150531', '((6AR,9R,10AS)-10A-METHOXY-4,7-DIMETHYL-4,6,6A,7,8,9,10,10A-OCTAHYDROINDOLO[4,3-FG]QUINOLIN-9-YL)METHYL 5-BROMONICOTINATE', '[(2S,4R,7R)-2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl 5-bromopyridine-3-carboxylate', 'FI-6714', 'RP 19651', 'NCGC00017259-04', 'Nicergolinum [INN-Latin]', 'Nicergolina', 'Nicergolin', '5-Bromonicotinic acid 10-methoxy-1,6-dimethylergoline-8-methyl ester', 'DTXCID5025607', '[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl]methyl 5-bromopyridine-3-carboxylate', 'CAS-27848-84-6', 'FI 6714', '10-Methoxy-1,6-dimethyl-ergolin-8-beta-methanol-(5-bromnicotinat)', 'SR-01000597616', 'EINECS 248-694-6', 'UNII-JCV8365FWN', 'NSC 150531', 'BRN 4828393', '1-Methyl-lumilysergol 8-(5-bromonicotinate) 10-methyl ether', 'Nicergoline,(S)', '(+)-10-Methoxy-1,6-dimethylergoline-8-beta-methanol 5-bromonicotinate', 'Nicergoline [USAN:INN:BAN:JAN]', '10-Methoxy-1,6-dimethyl-ergolin-8-beta-methanol-(5-bromnicotinat) [German]', '8-beta-((5-Bromonicotinoyloxy)methyl)-1,6-dimethyl-10-alpha-methoxyergoline', 'Nicergoline- Bio-X', '10-Methoxy-1,6-dimethylergoline-8-methanol 5-bromo-3-pyrindinecarboxylate (ester)', 'Ergoline-8-beta-methanol, 10-methoxy-1,6-dimethyl-, 5-bromo-3-pyridinecarboxylate (ester)', 'Spectrum_001370', 'NICERGOLINE [MI]', 'Prestwick0_000147', 'Prestwick1_000147', 'Prestwick2_000147', 'Prestwick3_000147', 'Spectrum2_001414', 'Spectrum3_001933', 'Spectrum4_000440', 'Spectrum5_001352', 'NICERGOLINE [INN]', 'NICERGOLINE [JAN]', 'NICERGOLINE [USAN]', 'Ergoline-8-beta-methanol, 10-methoxy-1,6-dimethyl-, 5-bromonicotinate (ester)', 'Ergoline-8beta-methanol, 10-methoxy-1,6-dimethyl-, 5-bromonicotinate (ester)', 'Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, (8beta)-, 5-bromo-3-pyridinecarboxylate (ester)', 'Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, 5-bromo-3-pyridinecarboxylate (ester), (8beta)-', 'NICERGOLINE [MART.]', 'SCHEMBL22964', 'BSPBio_000254', 'BSPBio_003533', 'KBioGR_000800', 'KBioSS_001850', 'NICERGOLINE [WHO-DD]', 'DivK1c_000124', 'SPECTRUM1501133', 'SPBio_001488', 'SPBio_002193', 'BPBio1_000280', 'CHEMBL1372950', 'HMS500G06', 'KBio1_000124', 'KBio2_001850', 'KBio2_004418', 'KBio2_006986', 'KBio3_002787', 'Nicergoline (JP17/USAN/INN)', 'Nicergoline for system suitability', 'NINDS_000124', 'HMS1568M16', 'HMS1923O09', 'HMS2089I03', 'HMS2092F07', 'HMS2095M16', 'HMS3712M16', 'HMS3886C03', 'NICERGOLINE [EP MONOGRAPH]', 'Nicergoline for peak identification', 'Pharmakon1600-01501133', '4-Oxazolecarboxylicacid, 5-methyl-', 'EX-A4135', 'HY-B0702', 'Tox21_110810', 'CCG-39032', 'NSC757853', 's4797', 'AKOS005067888', 'AKOS015969107', 'Tox21_110810_1', 'DB00699', 'Nicergoline 1.0 mg/ml in Acetonitrile', 'NSC-757853', 'IDI1_000124', 'QTL1_000060', 'NCGC00017259-03', 'NCGC00017259-05', 'NCGC00017259-07', 'NCGC00024678-02', 'NCGC00024678-03', 'AS-12239', 'BN166697', 'SBI-0051652.P002', 'N0904', 'D01290', 'T72213', 'AB00052214-04', 'AB00052214_05', 'EN300-7361926', 'A853601', 'SR-05000001751', 'J-016896', 'Nicergoline, analytical standard, for drug analysis', 'Q2623398', 'SR-01000597616-1', 'SR-01000597616-2', 'SR-05000001751-1', 'BRD-K76810206-001-05-7', 'BRD-K76810206-001-06-5', 'Nicergoline, European Pharmacopoeia (EP) Reference Standard', '(8beta)-10-methoxy-1,6-dimethylergoline-8-methanol 5-bromo-3-pyridinecarboxylate (ester)', '[(8R,10S)-10-Methoxy-1,6-dimethylergolin-8-yl]methyl 5-Bromopyridine-3-carboxylate', 'Nicergoline for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Nicergoline for system suitability, European Pharmacopoeia (EP) Reference Standard', '((6AR,9R,10AS)-10A-METHOXY-4,7-DIMETHYL-4,6,6A,7,8,9,10,10A-OCTAHYDROINDOLO[4,3-FG]QUINOLIN-9-YL)METHYL5-BROMONICOTINATE', '[(2S,4R,7R)-2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraen-4-yl]methyl 5-bromopyridine-3-carboxylate', '[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate', '5-Bromopyridine-3-carboxylic Acid [(8R,10S)-10-Methoxy-1,6-dimethylergolin-8-yl]methyl Ester', 'ERGOLINE-8-METHANOL, 10-METHOXY-1,6-DIMETHYL-, (8.BETA.)-, 5-BROMO-3-PYRIDINECARBOXYLATE (ESTER)', 'Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-,5-bromo-3-pyridinecarboxylate (ester), (8b)-', 'nicergoline', 'Nicergoline', '27848-84-6']	483.115754	3.3183500000000024	positive	mcedrug	pluskal_fda_drugs_5005_K15_id
ZQPPMHVWECSIRJ-KTKRTIGZSA-N	ZQPPMHVWECSIRJ	CCCCCCCCC=CCCCCCCCC(=O)O	CCCCCCCC/C=C\CCCCCCCC(=O)O	oleic acid	"['oleic acid', '112-80-1', 'cis-9-Octadecenoic acid', 'oleate', 'Elaidoic acid', 'cis-Oleic acid', 'Wecoline OO', '(Z)-Octadec-9-enoic acid', 'Vopcolene 27', 'Glycon wo', 'Glycon RO', 'Oelsauere', 'Pamolyn 100', 'Groco 5l', 'Groco 2', 'Groco 4', 'Groco 6', 'Tego-oleic 130', 'Emersol 211', '9Z-Octadecenoic acid', 'Metaupon', 'Pamolyn', 'cis-Octadec-9-enoic acid', 'Industrene 105', 'Industrene 205', 'Industrene 206', 'Oleinic acid', 'Z-9-Octadecenoic acid', '9-Octadecenoic acid (Z)-', ""L'Acide oleique"", 'Emersol 210', 'Emersol 213', 'Emersol 6321', 'Extraolein 90', 'Oleine 7503', 'Elaic acid', 'Emersol 205', 'Emersol 233LL', '9-Octadecenoic acid (9Z)-', '9-Octadecenoic acid, (Z)-', 'Priolene 6906', 'White oleic acid', 'Hy-phi 1055', 'Hy-phi 1088', 'Hy-phi 2066', 'Hy-phi 2088', 'Hy-phi 2102', 'Wochem no. 320', '(9Z)-octadec-9-enoic acid', 'Extra Oleic 80R', 'Extra Oleic 90', 'Extra Oleic 99', 'Extra Olein 80', 'Extra Olein 90R', 'Lunac O-CA', 'Lunac O-LL', 'Lunac O-P', 'Emersol 220 white oleic acid', 'FEMA No. 2815', 'Priolene 6907', 'Priolene 6928', 'Priolene 6930', 'Priolene 6933', '9-octadecenoic acid', 'Emersol 6313NF', 'delta9-cis-Oleic acid', 'Oleic acid, pure', 'FEMA Number 2815', 'Oelsaeure', 'Oleic acid (natural)', 'Acide oleique', 'Caswell No. 619', 'Elainic acid', 'cis-Oleate', 'Emersol 221 low titer white oleic acid', 'K 52', '9-cis-Octadecenoic acid', '(9Z)-Octadecenoic acid', 'HSDB 1240', '(9Z)-9-Octadecenoic acid', 'Priolene 6936', 'CCRIS 682', 'NAA 35', 'CHEBI:16196', '9,10-Octadecenoic acid', '(Z)-9-Octadecanoic acid', 'UNII-2UMI9U37CP', '9-Octadecenoic acid, cis-', 'cis-delta(sup 9)-Octadecenoic acid', 'NSC 9856', 'NSC-9856', 'D 100', 'EINECS 204-007-1', '2UMI9U37CP', 'Edenor ATiO5', 'Edenor FTiO5', 'Oleic acid [NF]', 'EPA Pesticide Chemical Code 031702', 'Oleic acid, natural', 'Osteum', '9-octadecylenic acid', 'BRN 1726542', 'Emersol 213NF', 'Emersol 214NF', 'Emersol 233', 'OLEICACID', '18:1Delta9cis', 'cis-Delta(9)-octadecenoic acid', 'DTXSID1025809', 'AI3-01291', 'C18:1n-9', '.delta.9-cis-Oleic acid', '9-(Z)-octadecenoic acid', '9 Octadecenoic Acid', 'cis-.delta.9-Octadecenoate', 'FA 18:1', 'CHEMBL8659', 'cis-delta9-octadecenoic acid', 'Delta9-cis-Octadecenoic acid', 'DTXCID705809', 'cis-.delta.9-Octadecenoic acid', 'C18:1', 'NSC9856', '4-02-00-01641 (Beilstein Handbook Reference)', 'Oleic acid (NF)', 'ENDOCINE COMPONENT OLEIC ACID', 'MFCD00064242', '99148-48-8', 'C18:1 n-9', 'Octadec-9-enoic acid', 'NCGC00091119-02', 'cis 9 Octadecenoic Acid', '18:1 n-9', 'OLEIC ACID (II)', 'OLEIC ACID [II]', 'cis-9-octadecenoate', '(9Z)- Octadecenoic acid', '18:1(n-9)', 'OLEIC ACID (MART.)', 'OLEIC ACID [MART.]', 'Wecoline OO (VAN)', 'OLEIC ACID (EP MONOGRAPH)', 'OLEIC ACID [EP MONOGRAPH]', 'Acide oleique [French]', ""l'Acide oleique [French]"", 'CAS-112-80-1', 'SMR000326739', 'Sulfurized oleic acid', 'Sulphurized oleic acid', 'Oleic acid, sulfurized', 'Distoline', 'Oleinate', 'oleaic acid', 'Rapinic acid', '1gni', '1hms', '1vyf', '2lkk', 'Oleic acid Liquid', 'Lunac OA', 'Industrene 104', 'Z-9-Octadecenoate', 'EINECS 270-164-8', 'Oleic acid, p.a.', 'Pamolyn 125', 'Priolene 6900', '9,10-Octadecenoate', '9-Octadecenoic acid (Z)-, sulfurized', 'Oleic acid (8CI)', 'oleic acid extra pure', 'cis-Octadec-9-enoate', 'Pamolyn 100 FG', 'Pamolyn 100 FGK', '9-(Z)-octadecenoate', 'Emersol 7021', '9-Octadecenoic acid (9Z)-, sulfurized', '(Z)-9-Octadecanoate', 'Emersol 6313 NF', 'Emersol 6333 NF', 'Oleic acid-9,10-t', '(9Z)-9-Octadecenoate', 'z-octadeca-9-enoic acid', 'OLEIC ACID [MI]', 'INDUSTRENE 106', 'OLEIC ACID [FCC]', 'Epitope ID:187036', 'OLEIC ACID [FHFI]', 'OLEIC ACID [HSDB]', 'OLEIC ACID [INCI]', 'Oleic acid, natural, FCC', 'Emersol 220 White Oleate', 'OLEIC ACID [VANDF]', 'Oleic acid, technical grade', 'SCHEMBL1138', 'Fatty Acid 18:1 n-9', 'WLN: QV8U9-C', 'OLEIC ACID [USP-RS]', 'OLEIC ACID [WHO-DD]', 'MLS001056779', 'MLS002153498', 'MLS002454427', '9-octadecenoic acid, (9Z)-', 'FEMA NUMBER 2815.', '(9Z)-9-Octadecenoic acid #', 'GTPL1054', 'NAA 34', 'Oleic acid, analytical standard', 'CIS-9-OCTADECANOIC ACID', '9,10-OCTADECANOIC ACID', 'Oleic acid, >=93% (GC)', 'Oleic acid, >=99% (GC)', 'REGID_for_CID_445639', 'Oleic acid, natural, tech grade', 'DELTA(9)-CIS-OLEIC ACID', '1g74', 'HMS2234O13', 'HMS3649H21', 'HMS3885H18', 'Oleic acid, technical grade, 90%', 'HY-N1446', 'Tox21_111086', 'Tox21_201967', 'Tox21_303324', 'BDBM50150484', 'cis-9-Octadecenoic acid;Elainic acid', 'HSCI1_000362', 'LMFA01030002', 's4707', '9-Octadecenoic acid (9Z)- (9CI)', 'cis-9-Octadecenoic-9,10-3H2 acid', 'Emersol 221 Low Titer White Oleate', 'AKOS017343225', 'cis-.delta.(sup 9)-Octadecenoic acid', 'AT13415', 'CCG-267270', 'inverted exclamation markY99% (HPLC)', 'Oleic acid; (Z)-Octadec-9-enoic acid', 'USEPA/OPP Pesticide Code: 031702', '9-Octadecenoic-9,10-t2 acid, (Z)-', 'NCGC00091119-01', 'NCGC00091119-03', 'NCGC00257233-01', 'NCGC00259516-01', '68412-07-7', 'AC-33767', 'AS-16066', 'BP-24023', 'CIS-8-HEPTADECYLENECARBOXYLIC ACID', 'FA(18:1(9Z))', 'Oleic acid, SAJ first grade, >=70.0%', 'CIS-DELTA(SUP 9)-OCTADECANOIC ACID', 'Oleic acid, Selectophore(TM), >=99.0%', 'CS-0016886', 'NS00010823', 'O0011', 'O0180', 'OLEIC ACID (CONSTITUENT OF SPIRULINA)', 'C00712', 'D02315', 'EN300-306800', 'Oleic acid, from suet, natural, >=60% (GC)', 'AB00641912_08', 'OLEIC ACID (CONSTITUENT OF SAW PALMETTO)', '9-Octadecenoic-9,10-t2 acid, (9Z)- (9CI)', 'A894525', 'OLEIC ACID (CONSTITUENT OF FLAX SEED OIL)', 'Oleic acid, suitable for cell culture, BioReagent', 'Q207688', 'SR-01000780573', 'OLEIC ACID (CONSTITUENT OF BORAGE SEED OIL)', 'OLEIC ACID (CONSTITUENT OF SPIRULINA) [DSC]', 'SR-01000780573-6', '9-Octadecenoic acid(Z)-,oxidized,sulfonated,sodium salts', 'F0001-0262', 'OLEIC ACID (C18:1) (CONSTITUENT OF KRILL OIL)', 'OLEIC ACID (CONSTITUENT OF EVENING PRIMROSE OIL)', 'OLEIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Oleic acid, certified reference material, TraceCERT(R)', 'Z2412194967', 'Oleic acid, European Pharmacopoeia (EP) Reference Standard', '459CE4C0-C836-4249-8E2D-69874B714E9C', 'Oleic acid, United States Pharmacopeia (USP) Reference Standard', 'Oleic acid, meets analytical specification of Ph, Eur., 65.0-88.0% (GC)', 'Oleic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Oleic Acid-Water Soluble, powder, BioReagent, suitable for cell culture', 'Ole', 'oleic acid', 'Oleic acid', '112-80-1']"	282.25588	6.108500000000007	missing	mcedrug	pluskal_fda_drugs_5005_K15_id
WUBBRNOQWQTFEX-UHFFFAOYSA-N	WUBBRNOQWQTFEX	Nc1cc(O)c(C(=O)O)cc1	Nc1cc(O)c(C(=O)O)cc1	4-Aminosalicylic acid	['4-Aminosalicylic acid', '65-49-6', '4-Amino-2-hydroxybenzoic acid', 'Aminosalicylic acid', 'P-AMINOSALICYLIC ACID', 'Rezipas', 'Para-aminosalicylic acid', 'Aminopar', 'Pamisyl', 'Parasal', 'Paser', 'Parasalindon', 'Deapasil', 'Paramycin', 'Apacil', 'Gabbropas', 'Parasalicil', 'Pasnodia', 'Aminox', 'Benzoic acid, 4-amino-2-hydroxy-', 'Entepas', 'Osacyl', 'Pamacyl', 'Pasalon', 'Pasara', 'Pasdium', 'Pasmed', 'Pasolac', 'Propasa', 'Pasem', 'Pasa', '2-Hydroxy-4-aminobenzoic acid', 'APAS', 'PASK', 'Para-Pas', 'Sanipirol-4', 'para-Amino salicylic acid', 'Hellipidyl', 'Pascorbic', 'PAS-C', 'PAS (acid)', '4-Aminosalicylate', 'PAS', 'Kyselina p-aminosalicylova', 'aminosalicylate', 'Salicylic acid, 4-amino-', '3-Hydroxy-4-carboxyaniline', 'Amino-pas', 'Sanipriol-4', 'NIH 2939', 'NSC 2083', 'MFCD00007789', '4-Asa', 'AMINOSALICYLATE SODIUM', 'Aminosalicylic Acid [USP]', 'A 1909', '4-amino-2-hydroxy-benzoic acid', 'p-amino salicylic acid', 'NSC-2083', 'MLS000069418', 'CHEBI:27565', 'NSC2083', '5B2658E0N2', 'Aminosalyl', 'Helipidyl', 'SMR000059110', 'Paser Granules', 'Aminosalicylic acid (USP)', 'MLS000069579', 'PAS (VAN)', '4-Aminosalicylicacid', 'Benzoic acid, 4-aminohydroxy-', 'HSDB 3203', '4-amino salicylic acid', 'Kyselina p-aminosalicylova [Czech]', 'SR-01000002990', 'SMR000058830', 'EINECS 200-613-5', 'BRN 0473071', 'P.A.S', 'Aminosalicylic', 'Granupas', 'AI3-50142', 'UNII-5B2658E0N2', 'ISONICOTINIC ACID HYDRAZIDE P-AMINOSALICYLATE SALT', 'Pamisyl (TN)', 'Paser (TN)', '4-Aminosalicyclic acid', 'Spectrum_000042', '.gamma.-Aminosalicylate', 'Opera_ID_614', 'Spectrum2_000001', 'Spectrum3_000297', 'Spectrum4_000145', 'Spectrum5_000804', 'para-amino-salicyclic acid', 'WLN: ZR CQ DVQ', 'Salicyclic acid, 4-amino-', 'SCHEMBL2262', 'CHEMBL1169', 'BSPBio_001834', 'KBioGR_000590', 'KBioSS_000422', '4-14-00-01967 (Beilstein Handbook Reference)', 'MLS001148121', '4-Aminosalicylic acid, 99%', 'BIDD:GT0175', 'DivK1c_000350', '4-amino-2-hydroxobenzoic acid', 'SPBio_000001', 'p-Aminosalicylic acid STANDARD', 'DTXSID2022591', 'BDBM48319', 'HMS501B12', 'KBio1_000350', 'KBio2_000422', 'KBio2_002990', 'KBio2_005558', 'KBio3_001334', '4-azanyl-2-oxidanyl-benzoic acid', 'cid_11988145', 'NINDS_000350', 'AMINOSALICYLIC ACID [HSDB]', 'HMS2090I07', 'HMS2093L14', 'HMS2236I04', 'HMS3371A17', 'HMS3715M08', 'KUC106682N', 'AMINOSALICYLIC ACID [VANDF]', 'P-AMINOSALICYLIC ACID [MI]', 'AMINOSALICYLIC ACID [MART.]', 'AMY31099', 'BCP18565', 'HY-I0447', 'AMINOSALICYLIC ACID [USP-RS]', 'AMINOSALICYLIC ACID [WHO-DD]', 'CCG-39969', 's5211', 'AKOS000121200', 'CS-W023102', 'DB00233', 'PB47849', '4-AMINO,2-HYDROXY-BENZOIC ACID', 'IDI1_000350', 'AMINOSALICYLIC ACID [ORANGE BOOK]', 'NCGC00018110-01', 'NCGC00018110-02', 'NCGC00018110-03', 'NCGC00018110-04', 'AC-12894', 'AS-11043', 'SY001079', 'AMINOSALICYLIC ACID [USP MONOGRAPH]', 'KSC-11-207-13', 'SBI-0051279.P003', 'SBI-0051279.P004', 'MESALAZINE IMPURITY E [EP IMPURITY]', 'A0420', 'FT-0617609', 'FT-0689453', 'NS00010608', 'EN300-18730', 'C02518', 'D00162', 'NEOPASALATE COMPONENT AMINOSALICYLIC ACID', 'P17508', 'AB00051913-20', 'AMINOSALICYLIC ACID COMPONENT OF NEOPASALATE', 'Q229924', 'Q-200437', 'SR-01000002990-4', 'SR-01000002990-6', '4-Aminosalicylic acid, Vetec(TM) reagent grade, 99%', 'Z90121065', 'F2191-0245', 'para-aminosalicylic acid;Aminosalicylic acid;4-aminosalicylate', 'Aminosalicylic acid, United States Pharmacopeia (USP) Reference Standard', '4-Aminosalicylic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11', 'Pasiniazid', '2066-89-9', 'Pasiniazide', 'Isoniazid 4-aminosalicylate', 'Paraniazide', 'Pasiniazid [INN:DCF]', 'RD 328', '83J17CN0MN', 'Isonicotinic acid hydrazide compound with 4-amino-salicylic acid', 'NSC-758447', 'Paraniazide;Pasiniazide;Isonicotinic acid hydrazide p-aminosalicylate', 'Isonicotinic acid hydrazide p-aminosalicylate', 'isonicotinohydrazide 4-amino-2-hydroxybenzoate', '4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide', 'Pasiniazida', 'Pasiniazidum', '4-Pyridinecarboxylic acid hydrazide 4-amino-2-hydroxybenzoate', 'Pasiniazide [INN-French]', 'Pasiniazidum [INN-Latin]', 'Pasiniazida [INN-Spanish]', 'UNII-83J17CN0MN', 'Pasiniazid,(S)', 'EINECS 218-183-2', 'DIPASIC', 'FINTOZID', 'NIDRAPAS', 'PASCIDABER', 'PASHAIN', 'PAS-HIDRACIDA', 'PARASAL INH', 'Spectrum_001721', 'PASINIAZID [INN]', 'Spectrum2_001936', 'Spectrum3_000775', 'Spectrum4_001203', 'Spectrum5_001203', 'PASINIAZID [WHO-DD]', 'BSPBio_002450', 'KBioGR_001606', 'KBioSS_002201', 'DivK1c_000327', 'SCHEMBL865578', 'SPECTRUM1503381', 'Isonicotinic acid hydrazide, mono(4-aminosalicylate)', 'SPBio_001971', 'Pasiniazid, analytical standard', 'GEWO-399', '4-amino-2-hydroxybenzoic acid; pyridine-4-carbohydrazide', 'CHEMBL1496806', 'HMS501A09', 'KBio1_000327', 'KBio2_002201', 'KBio2_004769', 'KBio2_007337', 'KBio3_001670', '4-amino-2-hydroxy-benzoic acid; pyridine-4-carbohydrazide', 'DTXSID50174700', 'Isoniazid & p-Aminosalicylic acid', 'NINDS_000327', 'HMS1922C06', 'Pharmakon1600-01503381', 'CAA06689', 'HY-B1048', 'ISONIAZID P-AMINO-SALICYLATE', '4-Pyridinecarboxylic acid, hydrazide, mono(4-amino-2-hydroxybenzoate)', 'CCG-39463', 'NSC758447', 'RD-328', 's4404', 'AKOS026749897', 'CS-4569', 'NSC 758447', 'IDI1_000327', 'ISONIAZID 4-AMINOSALICYLATE [MI]', 'NCGC00021150-01', 'NCGC00021150-02', 'NCGC00021150-03', 'NCGC00021150-04', 'NCGC00024460-02', 'NCGC00024460-03', 'AS-56163', 'SBI-0051819.P002', 'isonicotinohydrazide4-amino-2-hydroxybenzoate', 'NS00081437', 'SW199569-2', 'isonicotinic acid hydrazide P-*aminosalicylate', 'D70306', 'EN300-12640402', 'P-AMINOSALICYLIC ACID ISONICOTINYL HYDRAZIDE', 'SR-01000000138', 'J-013511', 'SR-01000000138-2', 'Q27269437', '4-Pyridinecarboxylic acid hydrazide & 4-Aminosalicylic acid', '4-Aminosalicylic acid', 'Pasiniazid', '2066-89-9']	153.042593	-0.2251300000000003	missing	mcedrug	pluskal_fda_drugs_5005_K15_id
DYZJXZOQQRXDLE-UHFFFAOYSA-O	DYZJXZOQQRXDLE	CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1	CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1	Suplatast	['Suplatast', 'Suplatast ion', 'Suplatast cation', '94055-75-1', 'UNII-4T0HO29O56', '4T0HO29O56', 'CHEBI:32172', 'Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-', 'NCGC00181000-01', 'Sulfonium, [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethyl-', 'SCHEMBL1009112', 'CHEMBL1180156', 'DTXSID2045074', '[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium', 'NCGC00181000-03', 'AB01566844_01', 'Q27892871', 'Suplatast Tosilate', 'Suplatast tosylate', '94055-76-2', 'IPD-1151T', 'Ipd 1151T', 'Suplatast (Tosilate)', 'Suplatasttosilate', 'Suplatast tosilate [INN]', '94055-76-2 (tosylate)', '(3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfonate', 'DTXSID9045003', 'MFCD00867604', 'C9J89787U1', 'Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)', 'DTXCID7025003', 'Suplatastum tosilas', 'CAS-94055-76-2', 'CCRIS 6596', 'Tosilate de suplatast', 'Tosilato de suplatast', 'Suplatastum tosilas [INN-Latin]', 'Tosilate de suplatast [INN-French]', 'Tosilato de suplatast [INN-Spanish]', 'UNII-C9J89787U1', '[3-[[4-(3-Ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethylsulfonium 4-methylbenzenesulfonate', 'YM-672', 'IPD (TN)', '(+-)-(2-(4-(3-Ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyldimethylsulfonium p-tosylate', 'SCHEMBL29042', 'MLS006010745', 'Suplatast tosilate (JAN/INN)', 'CHEMBL115435', 'SUPLATAST TOSYLATE [MI]', 'SUPLATAST TOSILATE [JAN]', 'HMS3413P08', 'HMS3655L09', 'HMS3677P08', 'SUPLATAST TOSILATE [MART.]', 'AMY40561', 'BCP10310', 'SUPLATAST TOSILATE [WHO-DD]', 'Tox21_112652', 's2015', 'Suplatast tosylate, >=98% (HPLC)', 'AKOS015900359', 'Tox21_112652_1', 'CCG-269685', 'CS-0574', 'KS-1288', 'NCGC00181000-02', '(+-)-(2-((p-(3-Ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyl)dimethylsulfonium p-toluenesulfonate', '[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate', 'HY-17002', 'SMR004701701', 'NS00121209', 'S0875', 'SW219352-1', 'C77240', 'D01423', 'Q7644399', '2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyldimethylsulfonium p-Toluenesulfonate', '(+/-)-[2-[4-(3-ethoxy-2-hydroxypropoxy)phenylcarbamoyl]-ethyl] dimethylsulfonium p-toluenesulfonate', '(3-(4-(3-ethoxy-2-hydroxypropoxy)phenylamino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfonate', 'Suplatast', 'Suplatast (Tosilate)', '94055-76-2']	328.157706	0.8262800000000001	positive	mcedrug	pluskal_fda_drugs_5005_K15_id
WHQCHUCQKNIQEC-UHFFFAOYSA-N	WHQCHUCQKNIQEC	CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2ccccc2o1	CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2ccccc2o1	benzbromarone	['benzbromarone', '3562-84-3', 'Benzbromaron', 'Desuric', 'Urinorm', 'Normurat', 'Uricovac', 'Minuric', 'Exurate', 'Hipurik', 'Azubromaron', 'Narcaricin', 'L 2214-Labaz', 'MJ 10061', 'Uroleap (TN)', 'Methanone, (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-', 'Uroleap', '3,5-Dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone', '2-Ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran', 'L 2214', 'L-2214', 'NSC 85433', '3-(3,5-Dibromo-4-hydroxybenzoyl)-2-ethylbenzofuran', 'Benzpromarone', '(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone', '(3,5-Dibromo-4-hydroxyphenyl)(2-ethylbenzofuran-3-yl)methanone', 'NSC85433', 'KETONE, 3,5-DIBROMO-4-HYDROXYPHENYL 2-ETHYL-3-BENZOFURANYL', 'NSC-85433', 'MFCD00078962', '4POG0RL69O', 'CPD000058310', 'Benzofuran, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-', 'MLS000028522', 'MLS000737128', 'CHEBI:3023', 'CHEMBL388590', 'Besuric', 'DTXSID4022652', 'Harolan', '(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone', 'NCGC00013895-08', 'Benzbromaronum', 'Benzobromarona', '3, 5-Dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone', '3-[3,5-DIBROMO-4-HYDROXYBENZOYL]-2-ETHYLBENZOFURAN', 'MJ-10061', 'SMR000058310', 'CAS-3562-84-3', '[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone', 'Benzbromaronum [INN-Latin]', 'DTXCID702652', 'Benzobromarona [INN-Spanish]', 'Benzbromarone [USAN:INN:BAN]', 'L2214-Labaz', 'Max-uric', 'L2214', 'SR-01000003082', 'EINECS 222-630-7', 'UNII-4POG0RL69O', 'BRN 0273668', '(2-Ethyl-3-benzofuranyl)-(3,5-dibrom-4-hydroxyphenyl)keton', 'ML054', 'Benzbromarone,(S)', 'NCI85433', 'R75', 'Prestwick_709', 'Benzbromarone(USAN)', '3,5-Dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl Ketone', '(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)methanone', 'Opera_ID_1282', 'Prestwick0_000370', 'Prestwick1_000370', 'Prestwick2_000370', 'Prestwick3_000370', 'Benzbromarone 100 microg/mL in Acetonitrile', 'BENZBROMARONE [MI]', 'BENZBROMARONE [INN]', 'BENZBROMARONE [JAN]', 'cid_2333', 'NCIStruc1_001498', 'NCIStruc2_001681', 'BENZBROMARONE [USAN]', 'Oprea1_140235', 'SCHEMBL48993', 'BSPBio_000499', 'MLS001074105', 'MLS001424143', 'BENZBROMARONE [MART.]', '2-Ethyl-3-(3,5-dibromo-4-hydroxybenzoyl)benzofuran', 'SPBio_002420', 'BENZBROMARONE [WHO-DD]', 'BPBio1_000549', 'Benzbromarone, analytical standard', 'Benzbromarone (JP17/USAN/INN)', 'HMS1569I21', 'HMS2052K05', 'HMS2093J04', 'HMS2096I21', 'HMS2230D20', 'HMS3394K05', 'HMS3652H15', 'HMS3713I21', 'HMS3744G15', 'Pharmakon1600-01505971', '(3,5-Dibromo-4-hydroxyphenyl)-(2-ethylbenzofuran-3-yl)methanone', 'BCP07515', 'EX-A1131', 'HY-B1135', 'BENZBROMARONE [EP MONOGRAPH]', 'Tox21_110041', '(3,5-dibromo-4-hydroxy-phenyl)-(2-ethylbenzofuran-3-yl)methanone', 'BDBM50158460', 'CCG-37198', 'NCGC00013895', 'NSC759281', 's4221', 'Benzbromarone 1.0 mg/ml in Methanol', 'AKOS015895856', 'Tox21_110041_1', 'AC-6162', 'CS-4740', 'DB12319', 'KS-1292', 'NC00334', 'NSC-759281', 'NCGC00013895-01', 'NCGC00013895-02', 'NCGC00013895-03', 'NCGC00013895-04', 'NCGC00013895-05', 'NCGC00013895-06', 'NCGC00013895-07', 'NCGC00013895-09', 'NCGC00013895-11', 'NCGC00022066-04', 'NCI60_041884', 'SY018127', 'SBI-0055383.P002', 'AM20040270', 'B4099', 'FT-0602164', 'NS00001815', 'SW196858-4', 'UNM000001228903', 'D01056', 'A822914', 'Q410435', 'SR-01000003082-5', 'SR-01000003082-6', 'BRD-K11717138-001-03-0', 'BRD-K11717138-001-16-2', '3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl Benzofuran', 'Ketone,5-dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl', 'Benzbromarone, certified reference material, TraceCERT(R)', '2,6-dibromo-4-[(2-ethyl-1-benzofuran-3-yl)carbonyl]phenol', 'Benzbromarone, European Pharmacopoeia (EP) Reference Standard', 'Methanone,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-', '(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-3-benzofuranyl)methanone', '(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone #', 'Methanone, (3, 5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-', 'benzbromarone; bzm; 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethylbenzofuran; (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone', 'benzbromarone', 'Benzbromarone', '3562-84-3']	421.915318	4.401840000000003	negative	mcedrug	pluskal_fda_drugs_5005_K15_id
NNJVILVZKWQKPM-UHFFFAOYSA-N	NNJVILVZKWQKPM	CCN(CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	lidocaine	"['lidocaine', '137-58-6', 'Lignocaine', 'Xylocaine', '2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide', 'Lidoderm', 'Alphacaine', 'Duncaine', 'Esracaine', 'Xylestesin', 'Cappicaine', 'Gravocain', 'Leostesin', 'Maricaine', 'Solarcaine', 'Isicaina', 'Solcain', 'Xylocain', 'L-Caine', 'Isicaine', 'Xylocitin', 'Rucaina', 'Xilina', 'Xycaine', 'Cito optadren', 'Anestacon', 'Lida-Mantle', 'Dentipatch', 'Xylotox', ""2-(Diethylamino)-2',6'-acetoxylidide"", 'Lidocainum', 'Lignocainum', 'Cuivasil', 'Jetocaine', 'Remicaine', 'Xilocaina', 'Xyloneural (free base)', 'Dalcaine', '2-Diethylamino-N-(2,6-dimethylphenyl)acetamide', 'Lidocaina', 'ELA-Max', 'Acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)-', 'ZTlido', 'Diethylaminoaceto-2,6-xylidide', ""2',6'-Acetoxylidide, 2-(diethylamino)-"", 'Versatis', 'Ztilido', 'alpha-Diethylamino-2,6-dimethylacetanilide', 'Lidocainum [INN-Latin]', 'Lidocaina [INN-Spanish]', 'CHEBI:6456', 'alfa-Dietilamino-2,6-dimetilacetanilide', 'HSDB 3350', 'EINECS 205-302-8', 'NSC 40030', 'NSC-40030', 'Lidocaton', 'BRN 2215784', 'ALGRX 3268', 'ALGRX-3268', 'Lidocaine (Standard)', 'DTXSID1045166', 'UNII-98PI200987', 'Xylocaine (TN)', 'CHEMBL79', 'MFCD00026733', 'LIDOPEN', '2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide', 'N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide', 'Diethylaminoacet-2,6-xylidide', 'MLS000069724', 'EMLA COMPONENT LIDOCAINE', '98PI200987', 'DTXCID9025166', 'ORAQIX COMPONENT LIDOCAINE', 'SYNERA COMPONENT LIDOCAINE', 'Xllina', 'Lidocaine [USP:INN:BAN:JAN]', 'FORTACIN COMPONENT LIDOCAINE', 'LIDOCAINE COMPONENT OF EMLA', '4-12-00-02538 (Beilstein Handbook Reference)', 'NSC40030', 'LIDOCAINE COMPONENT OF ORAQIX', 'LIDOCAINE COMPONENT OF SYNERA', ""2-diethylamino-2',6'-acetoxylidide"", 'LANABIOTIC COMPONENT LIDOCAINE', 'LIDOCAIN COMPONENT OF FORTACINE', 'Lidocaine (VAN)', 'ROCEPHIN KIT COMPONENT LIDOCAINE', '.alpha.-Diethylaminoaceto-2,6-xylidide', 'LIDOCAINE COMPONENT OF LANABIOTIC', 'NCGC00015611-10', 'Xilocaina [Italian]', 'Dilocaine', 'SMR000058189', '.alpha.-(Diethylamino)-2,6-acetoxylidide', 'LIDOCAINE COMPONENT OF ROCEPHIN KIT', 'Lidocainum (INN-Latin)', 'DIETHYLAMINO-2,6-DIMETHYLACETANILIDE', 'Lidocaina (INN-Spanish)', '.alpha.-Diethylamino-2,6-dimethylacetanilide', '.omega.-Diethylamino-2,6-dimethylacetanilide', 'LIDOCAINE (MART.)', 'LIDOCAINE [MART.]', 'LIDOCAINE (USP-RS)', 'LIDOCAINE [USP-RS]', 'N-(2,6-Dimethylphenyl)-N2,N2-diethylglycinamide', '2-(Diethylamino)-N-(2,6-Dimethylphenyl)ethanamide', 'EMBOLEX', 'LIDOCAINE (EP MONOGRAPH)', 'LIDOCAINE [EP MONOGRAPH]', 'LIDOCAINE (USP MONOGRAPH)', 'Lidocaine (USP:INN:BAN:JAN)', 'LIDOCAINE [USP MONOGRAPH]', 'Dentipatch (TN)', '91484-71-8', 'CAS-137-58-6', 'LQZ', '2-2EtN-2MePhAcN', 'alfa-Dietilamino-2,6-dimetilacetanilide [Italian]', 'Aspercreme', 'Promescent', 'Scalpanumb', 'Anecream', 'Anorectal', 'AnorectalEquate', 'Auebliss', 'Dermalid', 'Lidicaine', 'Lidocain', 'Lidocan', 'Lidocane', 'Lidocanna', 'Lidocare', 'Lidoflex', 'Lidopac', 'Lidosol', 'Lidoxryl', 'Mericaine', 'Nothing', 'Prolayed', 'Qualigens', 'Vonaflex', 'Alivio', 'RectaSmoothe', 'Xyline', 'AsperFlex', 'Lidocaine creme', 'Lignocaine base', 'MediRelief', 'Zensa', 'HemAway', 'LidaFlex', 'LidoBand', 'MediNumb', 'Deeveeant Numb', 'Lidocaine Cream', 'Lidocaine Spray', 'Dr Sabharwals', 'Dynamo Delay', 'Elemar Patch', 'Lidocaine Dry', 'Lidocaine Hl', 'Recovery Numb', 'Steady Freddy', 'Tiger delayspray', 'Will Relieve', 'LidoPure Patch', 'Bottoms Up', 'Curist Lidocaine', 'Greencaine Blast', 'Lidocaine Lotion', 'Liquid Sex', 'Quick Numb', 'Sole Serum', 'Blue Tube', 'Lido King', 'LidocaineHClH2O', 'Lidovix L', 'Numb Nuts', 'RadX', 'AnorectalWalgreens', 'Burn ReliefCVS', 'equaline lidocaine', 'FranklyNumb 2', 'Lidocream 4', 'Lidocream 5', 'Topicaine 5', 'Anecream 5', 'Burn ReliefLeader', 'Burn ReliefRelief', 'CBD pain cream', 'Lidocare03', 'LidoFLEX Elbow', 'Afassco Burn Gel', 'Aloe Burn Relief', 'Lidocaine, powder', 'Pain Relief Body', 'Lido Rx', 'LidoFLEX Heel', 'Pain free IV', 'Zovacil 5', '4% Lidocaine', '5% Lidocaine', 'Burn Relief Spray', 'Lidocaine 5%', 'Lidocaine-4%', 'Lidocream 10', 'LidoFLEX Shoulder', 'Rectal Care Cream', 'Lidocaine Anorectal', 'Sheffield Lidocaine', 'Hunter Beach 4%', 'Leader Burn Relief', 'LMR Plus', 'Meijer Burn Relief', 'Meijer Pain Relief', 'Numbed As FXXK', 'Simply Numb Endure', '2-Diethylamino-N-(2,6-dimethyl-phenyl)-acetamide', 'lidocain cream 5%', 'Dr. Richs Numbing', 'KYDuration for Him', 'KYDuration for Men', 'Assured Pain Relief', 'curist lidocaine can', 'DCH Numbing Relief', 'Gen7T', 'Instant Burn Relief', 'Lidocaine Gel Patch', 'Lmx4', 'Lmx5', 'N1-(2,6-dimethylphenyl)-N2,N2-diethylglycinamide', 'Lidocaine 3 percent', 'Zingo (Salt/Mix)', 'DermacinRx PHN Pak', 'Lidocaine 0.5%', 'Lidocaine 5 Percent', 'Lidocaine 5% cream', 'Lidocaine-3.9%', 'N-(2,6-Dimethylphenyl)-2-{(2,2,2-~2~H_3_)ethyl[(~2~H_5_)ethyl]amino}ethanimidic acid', 'ASTERO', 'Basic Care Lidocaine', 'BEAUELI', 'BENGAY', 'health mart lidocaine', 'Lidocaine 4% Cream', 'Lidocaine 4% Patch', 'Lidocaine Patch 5%', 'LIDOCORE', 'LUBRICAINE', 'NUMB', 'PANTIN', 'Tattoo Numbing Cream', 'BENGAYGinger Citrus', 'Kope Pain relief gel', 'N-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide', 'Fast Freeze Lidocaine', 'Lidocaine 0.50%', 'Lidocaine Pain Relief', 'Lidocaine, 0.5%', 'AspercremeLidocaine XL', 'Formula 2 Skin Care', 'GoodSense Pain Relief', 'Rite Aid Rectal Care', 'SUNMED MOTION', 'Burn Relief Continuous', 'CDS1_000283', 'Curist Lidocaine Patch', 'Hemorrhoid Pain Relief', 'Omeza Lidocaine Lavage', 'STAMA PRO', 'TATOO CARE', 'Aramark Star Burn Gel', 'HemRid Anorectal Cream', 'SolmateBurn Relief Gel', 'Swiss Navy EnduranceRx', 'BENGAYTropical Jasmine', 'Curist Lidocaine Relief', 'Desert Harvest Releveum', 'Gigi Anesthetic Numbing', 'Hemorrhoid Relief Cream', 'Lansinoh Pain Relieving', 'Lidocaine (Alphacaine)', 'Lidocaine Numbing Cream', 'Numb520', 'Simplicity Desensitizing', 'Spectrum_001118', 'Blue-Emu Lidocaine Dry', 'Lidothesin (Salt/Mix)', 'LUBRICAINE 5', 'Xyloneural (Salt/Mix)', 'Absorbine jr. Lidocaine', 'Lidocaine 5% Anorectal', 'LIPOCAINE 5', 'PROPLEX LIDOCAINE', 'ASPERFLEX 24HRS', 'LIDOCAINE [INN]', 'LIDOCAINE [JAN]', 'Opera_ID_385', 'Burn Relief Professional', 'Curist Hemorrhoid Relief', 'Flanax Back Pain Relief', 'Inkeeze Original B Numb', 'LIDOCAINE [MI]', 'Lidocaine Pain Relieving', 'Pain Relieving Burn Gel', 'Walgreens Pain Relieving', 'Walgreens Sunburn Relief', 'JUANCHI Tattoo Numbing', 'KAISASA Tattoo Numbing', 'Natureplex Lidocaine 4%', 'Rectal Care CreamRevivol', 'Universal PAIN RELIEF', 'LIDOCAINE [HSDB]', 'LIDOCAINE [INCI]', 'Lidocaine 4% Gel Patch', 'Numb 100', 'Numb 520', 'Aspercreme With Lidocaine', 'Male Genital Desensitizer', 'Maybridge1_002571', 'Prestwick0_000050', 'Prestwick1_000050', 'Prestwick2_000050', 'Prestwick3_000050', 'Spectrum2_001343', 'Spectrum3_001392', 'Spectrum4_000070', 'Spectrum5_001549', 'Burn ReliefSignature Care', 'LIDOCAIN 5%', 'LIDOCAINE [VANDF]', 'Lopac-L-5647', 'Frost Lidocaine with Aloe', 'Lidaform HC (Salt/Mix)', 'AssuredBikini Smooth Cream', 'LIDOCAINE 30%', 'Lidocaine Anesthetic Cream', 'Lidocare Arm, Neck, Leg', 'Moshe Numbing Hemorrhoidal', 'Tough Love Pain Relieving', 'DYNAMO DELAYBlack Label', 'Lidocaine 4% Fabric Tape', 'Pain Relief 4% Lidocaine', 'PARAAID Burn Relief Gel', 'Brazzers Anal Desensitizing', 'Burn Relief Extra Strength', 'Epitope ID:116205', 'GEN 7T', 'Lidocaine 4 Percent PLUS', 'Oheal Tattoo Numbing Cream', 'SWISS NAVY Endurance Rx', 'Adellina TATTOO NUMBING', 'Aspercreme with LidocaineXL', 'Burn Relief Aloe Vera Gel', 'Lidamantle HC (Salt/Mix)', 'Lidocaine HCL USP, 4%', ""2', 2-(diethylamino)-"", 'ANORECTAL Lidocaine Cream', 'LIDOCAINE [WHO-DD]', 'LIDOCAINE [WHO-IP]', 'Neosporin Plus (Salt/Mix)', 'Pro Comfort 8 Hours Patch', 'Base Numb Topical Anorectal', 'Bikini Zone Medicated Creme', 'LidoFLEX Flex Strip Double', 'Microcaine Topical Analgesic', 'Premium Lidocaine 5% Extra', 'PAIN RELIEF LIDOCAINE', 'Albertsons Pain Relief Patch', 'Bed Bug Instant Bite Relief', 'careone lidocaine pain relief', 'Lopac0_000669', 'SCHEMBL15689', 'AOBBIY Tattoo Numbing Cream', 'BSPBio_000179', 'BSPBio_001359', 'BSPBio_003004', 'KBioGR_000079', 'KBioGR_000599', 'KBioSS_000079', 'KBioSS_001598', 'LidoFLEXElbow, Single Pouch', 'Amino Rip Muscle Pain Relief', 'Aspercreme with Lidocaine Dry', 'LidoFLEX Single Pouch, Back', 'LidoFLEX Single Pouch, Knee', 'MLS000758263', 'MLS001074177', 'MLS001423964', 'Plum Smooth Plumb Numb Gelee', 'Zcaine Fast Acting Anesthetic', 'Base Laboratories Hemorrhoidal', 'BIDD:GT0342', 'DivK1c_000174', 'DivK1c_001323', 'Lidocaine, analytical standard', 'YOUCOPIA TATTOO NUMBING', 'Burn Relief Aloe Vera GelGNP', 'Maximum Strength Pain Reliever', 'Medicated Pain Relief FootCVS', 'Pain Relieving Lidocaine Patch', 'SPBio_001525', 'SPBio_002100', 'Treatonic Tattoo Numbing Cream', 'Tylenol Precise Pain Relieving', '4 Lidocaine Topical Anesthetic', 'EQUATE HEMORRHOID RELIEF', 'First Aid Burn ReliefRite Aid', 'Lidocaine (JP17/USP/INN)', 'LIDOCAINE [GREEN BOOK]', 'Lidocaine, 1mg/ml in Methanol', 'Rugby PAIN RELIEF PATCHES', 'THERA CARE PAIN THERAPY', 'BPBio1_000197', 'Coralite Odor Free Pain Relief', 'Curist Lidocaine Numbing Relief', 'GTPL2623', 'Leader PAIN RELIEF PATCHES', 'Curist LidocaineMaximum Strength', 'LIDOCAINE [ORANGE BOOK]', 'TheraCare Pain Relief Lidocaine', 'up and up lidocaine pain relief', 'HealthWise Lidocaine Pain relief', 'Lidocaine Pain Relief Gel Patch', 'Maximum strength Lidocaine Patch', 'Nupharmisto Tattoo Numbing Cream', 'SCHEMBL17967359', 'Stag 9000 DelaySpray for men', 'FirstCare Pain Relief Gel Patch', 'HMS548M19', 'HY-B0185R', 'KBio1_000174', 'KBio2_000079', 'KBio2_001598', 'KBio2_002647', 'KBio2_004166', 'KBio2_005215', 'KBio2_006734', 'KBio3_000157', 'KBio3_000158', 'KBio3_002224', 'NUMB MASTER Topical Anesthetic', 'Rite Aid Lidocaine Patch XLarge', 'C01BB01', 'C05AD01', 'D04AB01', 'Endure Male Genital Desensitizing', 'Inkeeze Original B Numb Cylinder', 'MEIJER PAIN RELIEF PATCHES', 'N01BB02', 'R02AD02', 'RectaEase Hemorrhoid Relief Cream', 'S01HA07', 'S02DA01', 'Doctor Butlers Numb It All Cream', 'Lidocaine 1.0 mg/ml in Methanol', 'LIDOCAINUM [WHO-IP LATIN]', 'NINDS_000174', 'Pain and Itch Relief4% Lidocaine', 'Bio1_000379', 'Bio1_000868', 'Bio1_001357', 'Bio2_000079', 'Bio2_000559', 'HMS1791D21', 'HMS1989D21', 'HMS2051C21', 'HMS2089E15', 'HMS2235O14', 'HMS3371J04', 'HMS3393C21', 'HMS3428O07', 'HMS3651G09', 'TOPCARE PAIN RELIEF PATCHES', 'Instant Burn Relief Aloe ExtraCVS', 'Kroger Pain Relief Lidocaine Patch', 'Male Genital DesensitizerStud 100', 'Salonpas LIDOCAINE Pain Relieving', 'Walgreens 24-Hour Lidocaine Patch', 'Walgreens Anorectal Lidocaine Cream', 'AMY25560', 'BCP09081', 'Hempvana Ultra Strength Pain Relief', 'HY-B0185', 'Burn Relief Extra StrengthKool-Down', 'CVS Health Lidocaine Pain-Relieving', 'EQUATE PAIN RELIEVING PATCHES', 'LIDOCAINE HYDROCHLORIDEVISCOUS', 'PainBloc24 Flexi-Stretch Pain Tape', 'THERA CARE 24hrs Lidocaine Patch', 'Tox21_110183', 'BDBM50017662', 'DiolPure Lidocaine Pain Relief Cream', 'LIDOCAINE PAIN RELIEF Gel-Patch', 'NSC789222', 'Pain Relief 4% Lidocaine Dry Patch', 'Re-Lieved 4% Lidocaine Fabric Tape', 's1357', 'Bio-Groom Lido-MedVeterinary Strength', 'CVS Health XL Lidocaine Pain Relief', 'CVS HealthAftersun Aloe Vera Cooling', 'Doctor Butlers Hemorrhoid and Fissure', 'Lidocaine 5% Topical Anorectal Cream', 'Ocean Potion Instant Burn Relief Ice', 'AKOS001026768', 'Australian GoldAloe Gel with Lidocaine', 'Bio-scriptives Lidum Topical Analgesic', 'Calm and Correct Serum with Lidocaine', 'Curist Lidocaine PatchMaximum Strength', 'Lidocaine 4% Topical Anesthetic Cream', 'NUMB PLUS Maximum Strength Anorectal', 'Planticin Advanced Topical Pain Relief', 'Tough Seal Hot Spot plus Pain Relief', 'Tox21_110183_1', 'Welmate Lidocaine Pain Relieving Patch', 'Advanced Seal Barrier plus Pain Relief', 'CCG-100824', 'CS-2070', 'DB00281', 'DermaRad Relief Post Radiation Calming', 'MAXOCAINE Topical Anesthetic Anorectal', 'NC00074', 'Niravi 24 Hours Lidocaine 4 % Patch', 'NSC-789222', 'Pain Relief BodyAudacious Wreck Relief', 'SB19118', 'SDCCGSBI-0050648.P005', 'Toplast Pain Relief Lidocaine 4percent', 'WLN: 2N2 & 1VMR B1 F1', '.alpha.-Diethylamino-2,6-acetoxylidide', 'CAS-73-78-9', 'IDI1_000174', 'IDI1_033829', 'Pure CBD Hydrogel XLWith Lidocaine 4%', 'Caring Mills Relief Patch with Lidocaine', 'Fruit Of The Earth Aloe Vera Cool Blue', 'Healthy Wise Pain Relief Lidocaine Patch', 'NCGC00015611-01', 'NCGC00015611-02', 'NCGC00015611-03', 'NCGC00015611-04', 'NCGC00015611-05', 'NCGC00015611-06', 'NCGC00015611-07', 'NCGC00015611-08', 'NCGC00015611-09', 'NCGC00015611-11', 'NCGC00015611-12', 'NCGC00015611-13', 'NCGC00015611-14', 'NCGC00015611-15', 'NCGC00015611-16', 'NCGC00015611-18', 'NCGC00015611-31', 'NCGC00022176-05', 'NCGC00022176-06', 'NCGC00022176-07', 'NCGC00022176-08', 'NCGC00022176-09', 'PREMIER VALUE PAIN RELIEF PATCHES', 'Satohap Lidocaine 4% Pain Relieving Pad', 'SINSINPAS LIDOCAINE PAIN RELIEVING', 'AC-10282', 'AS-13718', 'Hempvana Ultra Strength Pain Relief Cream', 'QUALITY CHOICE PAIN RELIEF PATCHES', 'SY052029', ""2-(Diethylamino)-2'',6''-acetoxylidide"", 'Burn Relief Pain RelieverWell at Walgreens', 'MAXIMUM STRENGTH HEMORRHOIDAL RELIEF', 'SBI-0050648.P004', 'EQUATE Sunburn relief with Aloe After Sun', 'AB00053581', 'Bio-scriptives Lidum Hemorroidal (anorectal)', 'CS-0694840', 'Good Neighbor Pharmacy Burn ReliefAloe Extra', 'L0156', 'Maximum Strength Pain Relief Lidocaine Patch', 'NS00000027', 'Premjact Male DesensitizerPound International', 'Prolayed Lidocaine Male Genital Desensitizer', 'Salonpas Pain Relieving LIDOCAINE 4% FLEX', 'SW196598-4', 'TheraCare Maximum Strength Pain Relief Patch', 'Australian GoldAloe Freeze Gel with Lidocaine', 'DISCOUNT DRUG MART PAIN RELIEF PATCHES', 'TheraCare Pain Relieving Patch with Lidocaine', 'A18187', 'C07073', 'D00358', 'H2ocean Nothing Tattoo Glide and Soothing Balm', 'Harmony Hemp NeuroComfort Pain Relief Gel 500', 'M06299', 'ManaMed Lidocaine 4% Pain Relieving Gel Patch', 'AB00053581-27', 'AB00053581-28', 'AB00053581_29', 'AB00053581_30', 'Careland Lidocaine 4 Pain Relieving Gel-Patches', 'EN300-6472705', 'Harmony Hemp NeuroComfort Pain Relief Gel 1000', 'Harmony Hemp NeuroComfort Pain Relief Lotion500', 'Harmony Hemp NeuroComfort Pain Relief Spray500', 'Instant Cool SkinInstant Relief. Sudden Results', 'Topical Anesthetic Anorectal CreamNumb and Number', 'A833036', 'Amazon Basics Pain Relief Patch with 4% Lidocaine', 'Base Laboratories Lidocaine Anesthetic Pain Relief', 'Dollar General Pain Relieving Patch with Lidocaine', 'Q216935', 'SIMPLY VITAL HEMORRHOID and ANORECTAL RELIEF', 'Base Laboratories Base Numb Topical Anorectal Cream', 'Harmony Hemp NeuroComfort Pain Relief Roll-on 1000', 'Harmony Hemp NeuroComfort Pain Relief Roll-on 500', 'Meijer Lidocaine Pain Relief Patch Assortment Large', 'Meijer Lidocaine Pain Relief Patch Assortment Medium', 'Meijer Lidocaine Pain Relief Patch Assortment Small', 'W-108233', '2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide #', 'Aspercreme with Lidocaine Essential Oils Rosemary Mint', 'BRD-K52662033-001-02-6', 'BRD-K52662033-003-05-5', 'BRD-K52662033-003-14-7', 'Z55135799', 'Everyday Medical Everyday Numb Topical Anesthetic Cream', 'GeriGentle FrostyHeat Pain Relief Patch 4 Lodocaine Back', 'Hempvana Maximum Strength Pain Relief Topical Anesthetic', 'Lidocaine, British Pharmacopoeia (BP) Reference Standard', 'MEIJER LIDOCAINE PAIN RELIEF BACK AND LARGE AREAS', 'Doctor Butlers Hemorrhoid and FissureExternal Pain Formula', 'Lidocaine, European Pharmacopoeia (EP) Reference Standard', 'MAXIMUM STRENGTH HEMORRHOIDAL RELIEF with Finger Cots', 'N~1~-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide', 'Base Laboratories Base Numb Extra Strength Topical Anorectal', 'Lidocaine, United States Pharmacopeia (USP) Reference Standard', '2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide hydrate hydrochloride', 'Fruit of the Earth Sun Town City Aloe Vera After Sun with Lidocaine HCL', 'Lidocaine, Pharmaceutical Secondary Standard; Certified Reference Material', 'lidocaine', 'Lidocaine', '137-58-6']"	234.173213	2.09371	positive	mcedrug	pluskal_fda_drugs_5005_K15_id
SUJUHGSWHZTSEU-FYBSXPHGSA-N	SUJUHGSWHZTSEU	CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1	CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1	Tipranavir	"['Tipranavir', '174484-41-4', 'Aptivus', 'PNU-140690', 'TPV', 'CHEBI:63628', 'U-140690', 'UNII-ZZT404XD09', 'Tipranavir (INN)', 'ZZT404XD09', 'DTXSID6048622', 'HSDB 8083', ""3'-((1R)-1-((6R)-5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6-propyl-2H-pyran-3-yl)propyl)-5-(trifluoromethyl)-2-pyridinesulfonanilide"", 'U 140690', '2-Pyridinesulfonamide, N-[3-[(1R)-1-[(6R)-5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-', 'DTXCID9028548', 'N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE', 'TIPRANAVIR [INN]', 'TIPRANAVIR (MART.)', 'TIPRANAVIR [MART.]', 'N-(3-{(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide', 'N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'PNU 140690', 'Aptivus(TM)', '2-Pyridinesulfonamide, N-(3-((1R)-1-((6R)-5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)-', '2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)-, (R-(R*,R*))-', 'N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl]phenyl}-5-(trifluoromethyl)pyridine-2-sulfonamide', 'Aptivus (TN)', 'Tipranavir [INN:BAN]', 'tipranavirum', 'NCGC00182028-01', 'N-(3-((1R)-1-((6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide', 'tipranavir, (R-(R*,R*))-isomer', '1d4y', '2o4l', '2o4n', '2o4p', 'TIPRANAVIR [MI]', 'TIPRANAVIR [VANDF]', 'TIPRANAVIR [WHO-DD]', 'SCHEMBL40629', 'SCHEMBL40630', 'N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'TIPRANAVIR [EMA EPAR]', 'CHEMBL183041', 'CHEMBL222559', 'TIPRANAVIR [ORANGE BOOK]', 'GTPL12685', 'J05AE09', 'NZPXPXAGXYTROM-FYBSXPHGSA-N', 'SUJUHGSWHZTSEU-FYBSXPHGSA-N', 'EX-A4113', 'Tox21_112962', 'BDBM50479982', 'AKOS030254403', 'CS-1210', 'DB00932', 'NCGC00379087-01', 'NCGC00379087-02', 'AS-79082', 'HY-15148', 'N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'N-[3-[(1R)-1-[(6R)-5,6-Dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-2-pyridinesulfonamide', 'CAS-174484-41-4', 'NS00015496', 'D08605', 'F84910', 'A811642', 'EN300-19769351', 'Q423404', 'J-010991', 'N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)-2-pyridinesulfonamide', 'N-[3-[(1R)-1-[(2R)-6-oxidanyl-4-oxidanylidene-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide', 'Tipranavir', 'Tipranavir', '174484-41-4']"	602.206228	6.672750000000007	missing	mcedrug	pluskal_fda_drugs_5005_K15_id
AUNGANRZJHBGPY-SCRDCRAPSA-N	AUNGANRZJHBGPY	Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c-1n2	Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1nc(=O)[nH]c(=O)c-1n2	riboflavin	"['riboflavin', 'vitamin B2', '83-88-5', 'Lactoflavin', 'Riboflavine', 'Vitamin G', 'Lactoflavine', 'Flavaxin', '(-)-riboflavin', 'Riboflavinum', 'Beflavin', 'Beflavine', 'Lactobene', 'Ribocrisina', 'Riboderm', 'Riboflavina', 'Ribotone', 'Vitaflavine', 'Flaxain', 'Ribipca', 'Ribosyn', 'Ribovel', 'Vitamin Bi', 'Flavin BB', 'Russupteridine Yellow III', 'Vitasan B2', 'HYRE', 'Bisulase', 'Riboflavinequinone', '7,8-Dimethyl-10-ribitylisoalloxazine', '6,7-Dimethyl-9-D-ribitylisoalloxazine', 'E101', 'Lacto-flavin', 'Fiboflavin', 'Dermadram', 'vitamin-b2', 'HSDB 817', 'Aqua-Flave', 'C.I. Food Yellow 15', 'Riboflavin (Vit B2)', 'CCRIS 1904', 'Ins no.101(iii)', 'CHEBI:17015', 'Ins-101(iii)', 'Riboflavin (Vitamin B2)', 'UNII-TLM2976OFR', '7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine', 'EINECS 201-507-1', 'E-101(iii)', 'TLM2976OFR', 'Vitamin b2 (as riboflavin)', 'NSC 33298', 'Vitamin B-2', 'DTXSID8021777', 'AI3-14697', 'INS NO. 101(I)', 'Isoalloxazine, 7,8-dimethyl-10-D-ribityl-', 'C.I. 50900', '7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione', 'MFCD00005022', 'NSC-33298', 'NCI-0033298', '7,8-dimethyl-10-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione', 'D-Ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo(g)pteridin-10(2H)-yl)-', 'DTXCID401777', 'Isoalloxazine, 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-', '1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol', 'RIBOFLAVIN (II)', 'RIBOFLAVIN [II]', 'RIBOFLAVIN (MART.)', 'RIBOFLAVIN [MART.]', '1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol', '1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol', 'RIBOFLAVIN (USP-RS)', 'RIBOFLAVIN [USP-RS]', 'Riboflavine [INN-French]', 'Riboflavinum [INN-Latin]', 'Riboflavina [INN-Spanish]', ""7,8-DIMETHYL-10-(1'-D-RIBITYL)ISOALLOXAZINE"", 'RIBOFLAVIN (EP MONOGRAPH)', 'RIBOFLAVIN [EP MONOGRAPH]', 'RIBOFLAVIN (USP MONOGRAPH)', 'RIBOFLAVIN [USP MONOGRAPH]', 'Benzo(g)pteridine-2,4(3H,10H)-dione, 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-', '7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione', '7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione', 'Vitamin B 2', 'Riboflavin [USP:INN:BAN]', 'vitaminum b2', '1kyv', '2ccb', '2vxa', '()-Riboflavin', '1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo(g)pteridin-10(2H)-yl)-D-ribitol', '1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo(g)pteridin-10(2H)-yl)pentitol', '5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo(g)pteridin-10(2H)-yl)-D-ribitol', '5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol', '7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo(g)pteridine-2,4(3H,10H)-dione', 'San Yellow B', 'CAS-83-88-5', 'NCGC00017291-05', 'Bisulase (TN)', '7,8-dimethyl-10-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)benzo(g)pteridine-2,4(3H,10H)-dione', 'Food Yellow 15', 'Prestwick_442', '1217461-14-7', '2fl5', '2vx9', '4d1y', 'RIBOFLAVIN [MI]', 'RIBOFLAVIN [FCC]', 'RIBOFLAVIN [INN]', 'RIBOFLAVIN [JAN]', 'Vitamin B2; E101', 'Prestwick3_000634', 'RIBOFLAVIN [HSDB]', 'RIBOFLAVIN [INCI]', 'LACTOFLAVIN [INCI]', 'RIBOFLAVIN [VANDF]', 'Epitope ID:161730', 'RIBOFLAVINUM [HPUS]', 'SCHEMBL7706', 'CHEMBL1534', 'RIBOFLAVIN [WHO-DD]', 'RIBOFLAVIN [WHO-IP]', 'VITAMIN B2 [VANDF]', 'BSPBio_000628', 'MLS001066391', 'BPBio1_000692', 'GTPL6578', 'Riboflavin (JP17/USP/INN)', 'RIBOFLAVINE; VITAMIN B2', 'RIBOFLAVIN [ORANGE BOOK]', 'A11HA04', 'S01XA26', 'VITAMIN B2 [GREEN BOOK]', '(-)-Riboflavin, 97-103%', 'HMS2096P10', 'Benzo[g]pteridine riboflavin deriv.', 'HY-B0456', 'Riboflavin(B2);7,8-Dimethyl-10-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione', 'RIBOFLAVINUM [WHO-IP LATIN]', 'Tox21_110813', 'Tox21_111714', 'Tox21_201633', 'Tox21_302980', '6,7-Dimethyl-9-ribitylisoalloxazine', 'BDBM50362895', 's2540', 'Riboflavin (B2), analytical standard', 'Tox21_111714_1', 'DB00140', 'NCGC00091288-01', 'NCGC00091288-02', 'NCGC00091288-03', 'NCGC00091288-04', 'NCGC00091288-05', 'NCGC00179498-01', 'NCGC00256408-01', 'NCGC00259182-01', 'AS-15936', 'SMR000112236', 'R0020', '(-)-Riboflavin, tested according to Ph.Eur.', 'C00255', 'D00050', 'EN300-6477227', '(-)-Riboflavin, meets USP testing specifications', 'A840676', 'A934900', 'Q130365', '(-)-Riboflavin, from Eremothecium ashbyii, >=98%', 'W-104132', 'Z2216887959', 'RIBOFLAVIN SODIUM PHOSPHATE IMPURITY D [EP IMPURITY]', 'Riboflavin, European Pharmacopoeia (EP) Reference Standard', 'Riboflavin, United States Pharmacopeia (USP) Reference Standard', '7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-isoalloxazine', 'Riboflavin, Pharmaceutical Secondary Standard; Certified Reference Material', '3,10-Dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzopteridine-2,4-dione', '7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-Benzo[g]pteridine-2,4(3H,10H)-dione', 'd-ribitol, 1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo(g)pteridin-10(-2H)-yl)-', 'Riboflavin for peak identification, European Pharmacopoeia (EP) Reference Standard', '(-)-Riboflavin, 100 mug/mL (1% ammonium acetate in 50:50 methanol:water), certified reference material, ampule of 1 mL', '(-)-Riboflavin, BioReagent, suitable for cell culture, suitable for insect cell culture, >=98%', '7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]benzo[g]pteridine-2,4-dione', '7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl](2,4a,10a-C,1,3-)-2H,3H,4H,10H-benzo[g]pteridin-3-yl', 'InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s', 'riboflavin', 'Riboflavin', '83-88-5']"	376.138284	-0.8416400000000002	both	mcedrug	pluskal_fda_drugs_5005_K15_id
FODTZLFLDFKIQH-YGPNKWNYSA-N	FODTZLFLDFKIQH	COc1c(O)ccc(C=CC(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)c1	COc1c(O)ccc(/C=C/C(=O)O[C@H]2CC[C@]34CC35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)C5CCC4C2(C)C)c1	gamma-Oryzanol	['gamma-Oryzanol', '11042-64-1', 'HY-B2194', 'CS-7898', 'D70280', '[(3R,6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate', 'γ-Oryzanol', 'gamma-Oryzanol', 'γ-Oryzanol', '11042-64-1']	602.43351	9.167870000000002	missing	mcedrug	pluskal_fda_drugs_5005_K16_id
PSIFNNKUMBGKDQ-UHFFFAOYSA-N	PSIFNNKUMBGKDQ	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	losartan	"['losartan', '114798-26-4', 'DUP 89', 'allisartan', 'Angizaar', 'Losartic', 'Hyzaar', 'Cozaar', 'Lozap', 'LOSARTAN POTASSIUM', 'CHEBI:6541', 'DUP-89', 'DTXSID7023227', 'UNII-JMS50MPO89', 'JMS50MPO89', 'Losartan (INN)', 'NSC-758699', 'HGP1405', 'HGP-1405', ""(1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", 'DuP-753', ""(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', ""2-Butyl-4-chloro-1-((2'-(1H-etrazol-5-yl) (1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-methanol"", ""2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole"", 'DTXCID103227', 'HSDB 7043', 'MK-954', 'EC 601-329-8', 'MFCD00865831', 'NSC 758699', ""(1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", ""1H-imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'NCGC00095125-01', 'LOSARTAN [INN]', 'Losartan [INN:BAN]', ""1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'- biphenyl)-4-yl)methyl)-"", ""(1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methanol"", ""(1-((2'-(2h-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1h-imidazol-5-yl)methanol"", '2-BUTYL-4-CHLORO-1-(P-(O-1H-TETRAZOL-5-YLPHENYL)BENZYL)IMIDAZOLE-5-METHANOL', '[3H]losartan', 'Losartic (TN)', ""(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', ""1H-IMIDAZOLE-5-METHANOL, 2-BUTYL-4-CHLORO-1-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-"", ""2-BUTYL-4-CHLORO-1-[[2'-(1H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-1H-IMIDAZOLE-5-METHANOL"", '[3H]-losartan', 'CAS-114798-26-4', 'SR-01000763170', 'lorastan', 'losartanum', ""(2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazol-5-yl)methanol"", ""(2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazol-5-yl)methanol"", ""2-Butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-methanol"", ""2-n-butyl-4-chloro-5-hydroxymethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole"", ""Losartan; 2-Butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol; 2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol; 2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-1H-imidazole-5-methanol; DUP 89; Lortaan"", 'Dup89', 'Spectrum_001713', 'LOSARTAN [MI]', 'SCHEMBL60', 'LOSARTAN [VANDF]', 'Spectrum2_001677', 'Spectrum3_000998', 'Spectrum4_001126', 'Spectrum5_001466', 'Epitope ID:140137', 'LOSARTAN [WHO-DD]', 'Oprea1_644635', 'US9624243, Losartin', 'BSPBio_002695', 'GTPL590', 'KBioGR_001611', 'KBioSS_002193', 'BIDD:GT0286', 'SPECTRUM1504268', 'SPBio_001893', 'GTPL3941', 'BDBM82258', 'KBio2_002193', 'KBio2_004761', 'KBio2_007329', 'KBio3_001915', 'C09CA01', 'PSIFNNKUMBGKDQ-UHFFFAOYSA-N', 'BCPP000183', 'BDBM318822', 'EX 89', 'HMS1922J13', 'HMS2093E22', 'HMS3715L11', 'Pharmakon1600-01504268', 'BCP27731', 'NSC_3961', 'Tox21_111435', 'CCG-39095', 'NSC758699', 's5067', '2-butyl-4-chloro-1-[p-(o-1H-tetrazol-5ylphenyl)benzyl]imidazole-5-methanol', 'AKOS015917390', 'AKOS015994740', 'Tox21_111435_1', 'AB07507', 'BCP9000861', 'DB00678', 'KS-5004', ""2-n-butyl-4-chloro-5-hydroxymethyl-1-[[2'-(1H-tetrazol-5-yl)-biphenyl-4-yl]methyl]imidazole"", 'NCGC00095125-02', 'NCGC00095125-03', 'NCGC00095125-05', 'NCGC00095125-08', 'NCGC00095125-15', ""2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl-1H-imidazole-5-methanol"", 'BL164640', 'HY-17512', 'SBI-0206766.P001', 'CAS_114798-26-4', 'FT-0631074', 'L0378', 'NS00008822', 'C07072', 'D08146', 'EN300-311953', 'AB01563296_01', 'A803239', 'L000351', 'Q410074', 'Q-201321', 'SR-01000763170-3', 'SR-01000763170-4', 'BRD-K76205745-001-02-5', 'BRD-K76205745-001-04-1', 'F2173-0506', 'Z2417557127', ""2-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)-biphenyl-4-yl)methyl]imidazole"", ""2-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole"", ""(2-butyl-4-chloro-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol"", '[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanol', ""{2-Butyl-5-chloro-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazol-4-yl}-methanol"", ""1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- (9CI)"", ""2-butyl-4-chloro-1-[[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-methanol"", ""2-butyl-4-chloro-1-[2'-(2H-tetrazol-5-yl)-1,1'-biphenyl-4-ylmethyl]-1H- imidazole-5-methanol"", ""2-butyl-4-chloro-5-(hydroxymethyl)-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]imidazole"", 'Losartan (potassium)', 'losartan potassium salt', '124750-99-8', ""2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol potassium salt"", 'SMR000550484', 'Epoetin', 'Losartan Potasssium', 'C22H22ClKN6O', 'MLS001165733', 'MLS001304723', 'OXCMYAYHXIHQOA-UHFFFAOYSA-N', 'HMS2234C14', 'HMS3373P19', 'HB2977', 'HY-17512A', 'AKOS015994707', 'AKOS025147310', 'KS-1081', 'AS-13609', 'potassium;[2-butyl-5-chloro-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol', 'losartan', 'Losartan (potassium)', '124750-99-8']"	422.162187	3.342630000000001	both	mcedrug	pluskal_fda_drugs_5005_K16_id
WEAJZXNPAWBCOA-INIZCTEOSA-N	WEAJZXNPAWBCOA	COc1c(Cl)cc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1	COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1	Avanafil	['Avanafil', '330784-47-9', 'STENDRA', 'Spedra', 'TA-1790', 'TA 1790', 'CHEBI:66876', '(S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide', 'UNII-DR5S136IVO', 'DR5S136IVO', '(S)-2-(2-Hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[(2-pyrimidinylmethyl)carbamoyl]pyrimidine', '(S)-4-(3-Chloro-4-methoxybenzylamino)-2-(2-hydroxymethylpyrrolidin-1-yl)-N-pyrimidin-2-ylmethyl-5-pyrimidinecarboxamide', 'DTXSID50186727', '4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide', 'AVANAFIL (MART.)', 'AVANAFIL [MART.]', '(S)-4-[(3-Chloro-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2pyrimidinylmethyl)-5-pyrimidinecarboxamide', '5-Pyrimidinecarboxamide, 4-(((3-chloro-4-methoxyphenyl)methyl)amino)-2-((2S)-2-(hydroxymethyl)-1-pyrrolidinyl)-N-(2-pyrimidinylmethyl)-', '4-((3-Chloro-4-methoxybenzyl)amino)-2-((2S)-2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide', '4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)-1-pyrrolidinyl)-n-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamide', '4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide', 'C23H26ClN7O3', 'Stendra (TN)', 'Avanafil [USAN:INN]', 'avanafilum', 'Avanafilo', 'Zepeed', 'ine-5-carboxamide', '5-Pyrimidinecarboxamide, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-; (S)-2-(2-Hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[(2-pyrimidinylmethyl)carbamoyl]pyrimidine; Avanafil; TA 1790', 'Spedra (TN)', 'AVANAFIL [USAN]', 'Avanafil (USAN/INN)', 'AVANAFIL [INN]', 'AVANAFIL [MI]', 'AVANAFIL [VANDF]', 'AVANAFIL [WHO-DD]', 'Avanafil 100 microg/mL in Acetonitrile:Dimethylsulfoxide', 'SCHEMBL118799', 'AVANAFIL [ORANGE BOOK]', 'GTPL7448', 'CHEMBL1963681', 'AMY1794', 'DTXCID90109218', 'G04BE10', 'WEAJZXNPAWBCOA-INIZCTEOSA-N', 'BDBM50036629', 'CS1566', 'MFCD11977961', 's4019', 'TA1790', 'AKOS024462448', 'CCG-229896', 'DB06237', 'VI-0162', 'NCGC00386241-01', 'AS-20106', 'HY-18252', 'NS00014947', 'SW219217-1', 'D03217', 'AB01565827_02', 'EN300-6481290', 'J-019006', 'Q2873270', 'BRD-K65781196-001-01-4', 'Z2235802070', '(S)-2-(2-hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[N-(2-pyrimidylmethyl)carbamoyl]-pyrimidine', '(S)-4-[(3-Chlor-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1- pyrrolidinyl]-N-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamid', '4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid', '4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide', '4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(pyrimidin-2-yl)methyl]pyrimidine-5-carboxamide', 'E6L', 'Avanafil', 'Avanafil', '330784-47-9']	483.178565	1.04404	positive	mcedrug	pluskal_fda_drugs_5005_K16_id
SLRCCWJSBJZJBV-ZQDZILKHSA-N	SLRCCWJSBJZJBV	C1CCN2CC3CC(CN4CCCCC34)C2C1	C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	Sparteine	"['Sparteine', '(-)-Sparteine', 'lupinidine', '90-39-1', 'L-SPARTEINE', '(-)-Lupinidine', 'Genisteine Alkaloid', 'Esparteina', 'Lupinidin', 'Spartein', 'Sparteina', 'Sparteinum', 'Sparteine [INN]', '6beta,7alpha,9alpha,11alpha-Pachycarpine', '6-beta,7-alpha,9-alpha,11-alpha-Pachycarpine', 'DTXSID4023591', 'CHEBI:28827', 'UNII-298897D62S', 'EINECS 201-988-8', 'DTXCID403591', '298897D62S', ""(7S,7aR,14S,14aS)-Tetradecahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""[7S-(7alpha,7aalpha,14alpha,14abeta)]-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, dodecahydro-, (7S-(7alpha,7aalpha,14alpha,14abeta))-"", ""7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine, dodecahydro-"", 'Sparteine (-)', ""(7S,7aR,14S,14aS)-Dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine"", ""7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCINE, DODECAHYDRO-, (7S,7AR,14S,14AS)"", ""7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, [7S-(7alpha,7aalpha,14alpha,14abeta)]-"", 'SMR000059203', 'Sparteina [DCIT]', 'Sparteine, (-)-Isomer', 'Sparteinum [INN-Latin]', 'Esparteina [INN-Spanish]', '(-)sparteine', 'CAS-90-39-1', '(-) sparteine', 'NCGC00016346-01', 'sparteine-(-)', ""(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine"", ""(7S-(7alpha,7aalpha,14alpha,14abeta))-dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine"", 'Prestwick_426', '(+)-Spartein', 'SPARTEINE [MI]', 'Prestwick3_000618', 'Sparteine (6CI,8CI)', 'SPARTEINE [WHO-DD]', 'SCHEMBL79043', 'BSPBio_000556', 'MLS000028889', 'MLS002207055', 'BPBio1_000612', 'CHEMBL1908847', 'C01BA04', 'Sparteine, (7S-(7alpha,7aalpha,14alpha,14abeta))-Isomer', 'SLRCCWJSBJZJBV-ZQDZILKHSA-N', 'HMS2096L18', 'AMY25811', 'Tox21_110386', 's9142', 'AKOS016012217', 'Tox21_110386_1', 'CCG-266824', 'CS-W012901', 'DB06727', 'HY-W012185', '(-)-Sparteine, >=98.0% (GC)', 'NCGC00142614-01', 'NCGC00181124-02', ""7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, (7S,7aR,14S,14aS)-"", '1ST168091', 'NS00008083', 'S-6998', 'Q419552', '(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane', 'Sparteine', '(-)-Sparteine', '90-39-1']"	234.209599	2.3451000000000004	positive	mcedrug	pluskal_fda_drugs_5005_K16_id
AJKIRUJIDFJUKJ-UHFFFAOYSA-N	AJKIRUJIDFJUKJ	O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1	O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1	TAUROLIDINE	"['TAUROLIDINE', '19388-87-5', 'Taurolidin', 'Taurolin', 'Cyclo-taurolidine', '4-[(1,1-dioxo-1,2,4-thiadiazinan-4-yl)methyl]-1,2,4-thiadiazinane 1,1-dioxide', '(cyclo)-taurolidine', ""4,4'-methylenebis(1,2,4-thiadiazinane 1,1-dioxide)"", '8OBZ1M4V3V', 'Tauroline', ""4,4'-Methylenebis(tetrahydro-1,2,4-thiadiazine 1,1-dioxide)"", 'Taurolidine (INN)', 'W-3100M', 'TAUROLIDINE [INN]', 'Taurolidina', 'Taurolidinum', 'Taurolidinum [INN-Latin]', 'Taurolidina [INN-Spanish]', 'Taurolidine [INN:BAN]', 'EINECS 243-016-5', 'UNII-8OBZ1M4V3V', 'TAUROLIDINE [MI]', 'TAUROLIDINE [MART.]', 'SCHEMBL65313', 'TAUROLIDINE [WHO-DD]', 'CHEMBL2105420', 'GTPL13030', 'DTXSID00173001', 'AJKIRUJIDFJUKJ-UHFFFAOYSA-N', 'CHEBI:135173', 'Defencath (taurolidine + heparin)', 'AMY28822', 'MFCD00865076', 's4885', 'Taurolidine, >97% (NMR), powder', 'DEFENCATH COMPONENT TAUROLIDINE', 'TAUROLOCK COMPONENT TAUROLIDINE', ""2H-1,2,4-Thiadiazine, 4,4'-methylenebis[tetrahydro-, 1,1,1',1'-tetraoxide"", 'AKOS015896472', 'AC-1423', 'CCG-267310', 'CS-W012238', 'DB12473', 'HY-W011522', 'LS-13376', 'FT-0617113', 'NS00005236', 'T3980', 'D07146', 'D78247', 'A813672', 'EN300-18563487', 'SR-01000872621', 'Q3981568', 'SR-01000872621-2', 'W-107711', ""4,4'-Methylenebis(1,2,4-thiadiazinane) 1,1,1',1'-tetraoxide"", ""4,4'-METHYLENE-BIS(TETRAHYDRO-1,2,4-THIADIAZINE-1,1-DIOXIDE)"", '4-[(1,1-Dioxido-1,2,4-thiadiazinan-4-yl)methyl]-1,2,4-thiadiazinane 1,1-dioxide #', '4-[(1,1-dioxo-1lambda6,2,4-thiadiazinan-4-yl)methyl]-1lambda6,2,4-thiadiazinane-1,1-dione', 'TAUROLIDINE', 'Taurolidine', '19388-87-5']"	284.061297	-2.6710999999999965	missing	mcedrug	pluskal_fda_drugs_5005_K16_id
HAWPXGHAZFHHAD-UHFFFAOYSA-N	HAWPXGHAZFHHAD	CN(CCCl)CCCl	CN(CCCl)CCCl	mechlorethamine	"['mechlorethamine', 'Chlormethine', 'Nitrogen mustard', 'Chlorethazine', 'Mustine', 'Mustargen', '51-75-2', 'Cloramin', 'Mecloretamina', '2-Chloro-N-(2-chloroethyl)-N-methylethanamine', 'Bis(2-chloroethyl)methylamine', 'Caryolysine', 'Embichin', 'Mechloroethamine', 'Dichlor amine', ""2,2'-Dichloro-N-methyldiethylamine"", 'Methylbis(2-chloroethyl)amine', 'N-Methyl-bis(2-chloroethyl)amine', 'Bis(beta-chloroethyl)methylamine', 'Methylbis(beta-chloroethyl)amine', 'N-Methyl-lost', 'N-Methyl-bis(beta-chloroethyl)amine', 'Nitrogranulogen', 'Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-', 'Di(2-chloroethyl)methylamine', 'Methyldi(2-chloroethyl)amine', ""beta,beta'-Dichlorodiethyl-N-methylamine"", 'N,N-Bis(2-chloroethyl)methylamine', 'N,N-Di(chloroethyl)methylamine', 'HN-2', 'Nitrogen mustard (HN-2)', ""2,2'-Dichlorodiethyl-methylamine"", 'NSC 762', 'N-Methyl-bis-chloraethylamin', ""N-Methyl-2,2'-dichlorodiethylamine"", 'ENT-25294', 'TL 146', 'HN2', 'N-Lost', ""Diethylamine, 2,2'-dichloro-N-methyl-"", 'Carolysine', 'Mebichloramine', 'Embechine', 'T-1024', 'Valchlor', 'Chlormethine (INN)', 'CHEBI:28925', 'Nitrogen mustard (hn 2)', 'NSC-757087', '50D9XSG0VR', 'N-methylbis(2-chloroethyl)amine', 'Antimit', 'bis(2-chloroethyl)(methyl)amine', 'N-Methyl lost', 'NSC-128663', 'Clormetina', 'Mustine note', 'Stickstofflost (ebewe)', "".Beta.,.beta.'-Dichlorodiethyl-N-methylamine"", 'CHLORMETHINE [INN]', 'Mecloretamina [Italian]', 'AB00052033_05', 'N-Methyl-lost [German]', 'Clormetina [INN-Spanish]', 'Chlormethinum [INN-Latin]', 'Chloramine (the nitrogen mustard)', 'Chlormethine [INN:BAN]', 'CCRIS 447', 'N-Methyl-bis-chloraethylamin [German]', 'HSDB 5083', 'EINECS 200-120-5', 'Nitol (*Hydrochloride*)', 'T 1024', 'UNII-50D9XSG0VR', 'Mitoxine (*Hydrochloride*)', 'BRN 0605323', 'N-METHYL-DI(2-CHLORO)-ETHYLAMINE', 'Ledaga', 'SR-05000001664', 'Stickstofflost (*Hydrochloride*)', 'Eraso (Salt/Mix)', 'Nitol (Salt/Mix)', 'Hn2 (amine)', 'N,N-Bis(2-chloroethyl)-N-methylamine', 'Embichin (Salt/Mix)', 'Dichloren (Salt/Mix)', 'Chlormethinehydrochloride', 'Spectrum_000889', 'Caryolysin (Salt/Mix)', 'Caryolysine (Salt/Mix)', 'Spectrum2_000448', 'Spectrum3_000484', 'Spectrum4_000924', 'Spectrum5_001702', 'bis(chloroethyl)methylamine', 'CHEMBL427', 'Epitope ID:116224', 'cid_4033', 'SCHEMBL3861', '2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine', 'MECHLORETHAMINE [MI]', 'Bis(b-chloroethyl)methylamine', 'BSPBio_001947', 'KBioGR_001448', 'KBioSS_001369', 'CHLORMETHINE [WHO-DD]', 'DivK1c_000759', 'MECHLORETHAMINE [HSDB]', 'SPECTRUM1500375', 'SPBio_000496', 'MECHLORETHAMINE [VANDF]', 'Methyl-bis(2-chloroethyl)amine', 'GTPL7218', 'NITROGEN MUSTARD [IARC]', 'DTXSID2020975', 'HMS502F21', 'KBio1_000759', 'KBio2_001369', 'KBio2_003937', 'KBio2_006505', 'KBio3_001447', 'N-methyldi-(2-chloroethyl)amine', 'bis(2-chloro-ethyl)-methyl-amine', 'bis-(2-chloro-ethyl)-methylamine', 'NINDS_000759', 'BDBM200297', 'Bis(.beta.-chloroethyl)methylamine', 'HMS1920J15', 'HMS2091B04', 'Methylbis(.beta.-chloroethyl)amine', 'Pharmakon1600-01500375', 'bis-(2-chloro-ethyl)-methyl-amine', 'CCG-39885', 'NSC757087', 'AKOS006229862', 'N-Methyl-bis(.beta.-chloroethyl)amine', 'DB00888', 'IDI1_000759', 'NCGC00091835-02', 'NCGC00091835-03', 'NCGC00091835-04', 'NCGC00091835-05', 'NCGC00091835-06', 'NCGC00091835-07', 'NCGC00091835-08', 'NCGC00091835-09', 'N,N-Bis(2-chloroethyl)-N-methylamine #', 'NCI60_041682', 'SBI-0051432.P003', 'A8064', 'NS00009012', 'C07115', 'D07671', 'AB00052033-04', 'METHYL-.BETA.,.BETA.-DICHLORODIETHYLAMINE', 'Q418011', '1, 5-Dichloro-3-methyl-3-azapentane hydrochloride', 'SR-05000001664-1', 'BRD-K12829205-001-03-0', 'Chlormethine (hydrochloride)', '55-86-7', 'mechlorethamine', 'Chlormethine (hydrochloride)', '55-86-7']"	155.026855	1.3958	missing	mcedrug	pluskal_fda_drugs_5005_K16_id
GBXSMTUPTTWBMN-XIRDDKMYSA-N	GBXSMTUPTTWBMN	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	enalapril	"['enalapril', '75847-73-3', 'Enalaprila', 'Enalaprilum', 'Enalapril Richet', 'Vasotec', 'Bonuten', 'Gadopril', 'Olinapril', 'analapril', 'Enaladex', 'Enalaprilum [INN-Latin]', 'Enalaprila [INN-Spanish]', 'UNII-69PN84IO1A', 'Enalapril (INN)', 'Epaned', '69PN84IO1A', 'CHEBI:4784', 'DTXSID5022982', 'C09AA02', 'CHEMBL578', '(S)-1-(N-(1-(Ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline', ""1-(N-((S)-1-Carboxy-3-phenylpropyl)-L-alanyl)-L-proline 1'-ethyl ester"", 'DTXCID202982', 'L-Proline, N-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-', '(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid', 'NCGC00021569-04', 'ENALAPRIL [INN]', '((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl-L-proline', 'Enalaprilum (INN-Latin)', 'Enalaprila (INN-Spanish)', 'MK-421', 'ENALAPRIL (MART.)', 'ENALAPRIL [MART.]', '(2S)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid', '(S)-1-{(S)-2-[1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino]-propionyl}-pyrrolidine-2-carboxylic acid', 'N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline', 'L-Proline, 1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-, (S)-', 'HSDB 6529', 'Enalapril (TN)', '(S)-1-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)pyrrolidine-2-carboxylic acid', 'CAS-75847-73-3', 'Enalapril [INN:BAN]', 'L-Proline, N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl-', 'N-((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl-L-proline', '(S)-1-((S)-2-(1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino)-propionyl)-pyrrolidine-2-carboxylic acid', 'Enalaprilum (Latin)', 'Enalapril, AldrichCPR', 'Spectrum_001307', 'ENALAPRIL [MI]', 'SCHEMBL18', 'Prestwick3_000314', 'Spectrum2_001455', 'Spectrum3_001478', 'Spectrum4_000008', 'Spectrum5_001107', 'ENALAPRIL [VANDF]', 'ENALAPRIL [WHO-DD]', 'BSPBio_000308', 'BSPBio_003035', 'KBioGR_000355', 'KBioSS_001787', 'BIDD:GT0751', 'DivK1c_000408', 'SPBio_001349', 'BPBio1_000340', 'GTPL6322', 'KBio1_000408', 'KBio2_001787', 'KBio2_004355', 'KBio2_006923', 'KBio3_002535', 'NINDS_000408', 'HMS2090E08', 'HY-B0331', 'Tox21_110872', 'BDBM50017129', 'N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl-L-proline', 'AKOS025310615', 'Tox21_110872_1', 'DB00584', 'IDI1_000408', 'NCGC00016932-01', 'NCGC00021569-05', 'NCGC00021569-06', 'NCGC00021569-09', 'SBI-0051691.P002', 'CAS-76095-16-4', 'NS00008385', 'C06977', 'D07892', 'H10947', 'AB00053615-17', 'AB00053615-18', 'AB00053615_19', 'AB00053615_20', 'EN300-7481394', 'A838525', 'A838609', 'Q422185', 'BRD-K57545991-050-16-5', 'N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl-', 'N-(1(S)-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl-L-proline', 'N-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-L-alanyl-L-proline', 'N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl-L-proline', 'Nalpha -[(S)-1-ethoxycarbonyl-3-phenylpropyl]-L-alanyl-L-proline', '(S)-1-[N-[1-(ethoxycarbonyl)-3- phenylpropyl]-L-alanyl]-L-proline', '(s)-1-(n-(1-(ethoxycarbonyl)-3-phenylpropyl)-l-alanyl)-l-proline;Enalapril maleate salt', '(SSS)1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid', '(2S)-1-[(2S)-2-[[(1R)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]pyrrolidine-2-carboxylic acid; maleic acid', '(S)-1-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)pyrrolidine-2-carboxylicacid', '(S)-1-((S)-2-((R)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)pyrrolidine-2-carboxylic acid', '(S)-1-[(R)-2-((R)-1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid', '(S,S,S)-1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid (Enalapril)', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid(enalapril)', '2-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid(enalapril)', 'Enalapril (maleate)', '76095-16-4', 'enalapril', 'Enalapril (maleate)', '76095-16-4']"	376.199822	1.5498900000000002	both	mcedrug	pluskal_fda_drugs_5005_K16_id
VRQVVMDWGGWHTJ-CQSZACIVSA-N	VRQVVMDWGGWHTJ	COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C	COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C	Levomepromazine	['Levomepromazine', 'METHOTRIMEPRAZINE', '60-99-1', 'Levoprome', 'Neozine', 'Levomepromazin', 'Nirvan', 'Nozinan', 'Levomeprazine', 'Levomepromazina', 'Levotomin', 'Mepromazine', 'Levomepromazinum', 'Levopromethazine', '2-Methoxytrimeprazine', 'Tisercin', 'Levopromazioni', 'Dedoran', 'Hirnamine', 'Nirnamine', 'Nocinan', 'Nomizan', 'Nosinan', 'Nozinane', 'Sinogan', 'Sinogan-Debil', 'Levopromazine', 'Methoxytrimeprazine', 'Hirnamin', 'CL 36467', 'CL 39743', 'SK&F 5116', 'XP03', 'RP 7044', 'RP-7044', 'Bayer 1213', 'Arc-VI-C-5', 'UNII-9G0LAW7ATQ', '9G0LAW7ATQ', 'SK&F-5116', 'Veractil', '(-)-(2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine', 'CHEBI:6838', '(-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine', 'N05AA02', 'XP-03', 'Methotrimeprazine (USP)', 'SKF 5116', 'EINECS 200-495-5', 'NSC 226516', 'NSC-226516', 'CL 53212', 'CL-36467', 'CL-39743', 'Levomepromazinum [INN-Latin]', '7044 R.P.', 'Levomepromazina [INN-Spanish]', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,beta-trimethyl-, (R)-', '(-)-10-(3-[DIMETHYLAMINO]-2-METHYLPROPYL)-2-METHOXY-PHENOTHIAZINE MALEATE SALT', 'Methotrimeprazine [USP]', '(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine', '(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine', 'Levomepromazinum (INN-Latin)', 'Levomepromazina (INN-Spanish)', 'LEVOMEPROMAZINE (MART.)', 'LEVOMEPROMAZINE [MART.]', 'Levomeprazin', 'METHOTRIMEPRAZINE (USP-RS)', 'METHOTRIMEPRAZINE [USP-RS]', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,beta-trimethyl-, (betaR)-', 'Phenothiazine, 10-(3-(dimethylamino)-2-methylpropyl)-2-methoxy-, (-)-', '[(2R)-3-(2-METHOXY-10H-PHENOTHIAZIN-10-YL)-2-METHYLPROPYL]DIMETHYLAMINE', 'METHOTRIMEPRAZINE (USP MONOGRAPH)', 'METHOTRIMEPRAZINE [USP MONOGRAPH]', '(R)-Methotrimeprazine', 'NSC226516', 'Levomethotrimeprazine', '()-Methotrimeprazine', 'Levomepromazine [USAN:INN:BAN:DCF]', 'LEVOPROME (TN)', 'Prestwick0_000797', 'Prestwick1_000797', 'Prestwick2_000797', 'Prestwick3_000797', 'CHEMBL1764', 'LEVOMEPROMAZINE [MI]', 'Levomepromazine (USAN/INN)', 'SCHEMBL25462', 'BSPBio_000934', 'LEVOMEPROMAZINE [INN]', 'LEVOMEPROMAZINE [USAN]', 'SPBio_002873', 'BPBio1_001028', 'GTPL7603', 'DTXSID1023289', 'LEVOMEPROMAZINE [WHO-DD]', 'METHOTRIMEPRAZINE [VANDF]', 'HY-B1693', 'BDBM50418049', 'LEVOMEPROMAZINE [ORANGE BOOK]', 'AKOS040741946', 'DB01403', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,.beta.-trimethyl-, (.beta.R)-', 'NCGC00179370-01', 'NCGC00179370-02', 'NCGC00179370-05', 'AB00514679', 'CS-0013678', 'NS00068163', 'C07192', 'D00403', 'EN300-18568106', 'Q417204', '(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine', '(R)-(-)-2-Methoxy-N,N,beta-trimethyl-10H-phenothiazine-10-propanamine', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,b-trimethyl-, (.beta.R)-', '10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,beta-trimethyl-, (-)-', 'Levomepromazine', 'Levomepromazine', '60-99-1']	328.160934	3.055950000000002	positive	mcedrug	pluskal_fda_drugs_5005_K16_id
ASMXXROZKSBQIH-VITNCHFBSA-N	ASMXXROZKSBQIH	O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1	O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1	Aclidinium	['Aclidinium', 'Aclidinium ion', 'Aclidinium cation', 'UNII-K17VY42F6C', 'K17VY42F6C', '727649-81-2', 'CHEBI:65346', 'DTXSID00223070', 'CHEMBL551466', '(3R)-3-[2-hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane', '(3R)-3-(2-HYDROXY(DI-2-THIENYL)ACETOXY)-1-(3-PHENOXYPROPYL)-1-AZONIABICYCLO(2.2.2)OCTANE', '1-AZONIABICYCLO(2.2.2)OCTANE, 3-((HYDROXYDI-2-THIENYLACETYL)OXY)-1-(3-PHENOXYPROPYL)-, (3R)-', 'Aclidinio', 'ACLIDINIUM [VANDF]', 'ACLIDINIUM [WHO-DD]', 'SCHEMBL72141', 'GTPL7449', 'CHEMBL1194325', 'SCHEMBL15096073', 'DTXCID00145561', 'BDBM50296331', 'DB08897', 'NCGC00386257-02', 'AB01565828_02', 'Q521173', '[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate', '[(8R)-1-[3-(phenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-8-yl] 2-hydroxy-2,2-di(thiophen-2-yl)acetate', 'Aclidinium (Bromide)', '320345-99-1', 'Aclidinium', 'Aclidinium (Bromide)', '320345-99-1']	484.161077	4.094970000000003	positive	mcedrug	pluskal_fda_drugs_5005_K17_id
MBMBGCFOFBJSGT-KUBAVDMBSA-N	MBMBGCFOFBJSGT	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	Docosahexaenoic acid	['Docosahexaenoic acid', 'Doconexent', '6217-54-5', 'Cervonic acid', 'cis-4,7,10,13,16,19-Docosahexaenoic acid', 'Docosahexaenoate', 'Doconexentum', 'Doconexento', 'Doxonexent', '(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid', 'all-cis-DHA', 'AquaGrow Advantage', 'Martek DHA HM', 'Ropufa 60', 'Monolife 50', 'all-Z-Docosahexaenoic acid', 'Doconexent [INN]', 'CCRIS 7670', 'UNII-ZAD9OKH9JC', 'ZAD9OKH9JC', 'all-cis-4,7,10,13,16,19-Docosahexaenoic acid', '(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid', 'Algal DHA', 'Docosaheaenoic-acid', 'Docosahexaenoic acid (all-Z)', 'all-cis-docosa-4,7,10,13,16,19-hexaenoic acid', 'DTXSID5040465', '(all-Z)-4,7,10,13,16,19-Docosahexaenoic acid', 'CHEBI:28125', 'DOCOSAHEXANOIC ACID', 'Doconexentum [INN-Latin]', 'Doconexento [INN-Spanish]', 'FA 22:6', 'DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID', '(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acid', '4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)-', 'C22:6 (n-3)', 'CHEMBL367149', '22:6 n-3', 'docosahexaenoic acid(DHA)', 'Retriacyl (proposed trade name)', 'delta4,7,10,13,16,19-Docosahexaenoic acid', '4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid', '4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid', 'Docosahexaenoic acid (c22:6 n3)', 'OMEGA-3 MARINE TRIGLYCERIDES', 'MFCD00065722', 'efalex', 'NCGC00161345-04', 'DOCOSAHEXAENOIC ACID (22:6 n-3)', '22:6(n-3)', 'Doconexentum (INN-Latin)', 'cis-4,7,10,13,16,19-Docosahexanoic acid', 'Doconexento (INN-Spanish)', 'A320050000', 'C22:6n-3,6,9,12,15,18', 'Marinol D 50TG', '4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-', 'SR-05000002130', 'Cervonate', '1fdq', 'Docohexanenoic Acid', 'Complete Natal DHA', 'Docosahexanenoic acid', 'all-Z-Docosahexaenoate', 'WesNatal DHA Complete', 'Spectrum5_002062', 'OBTREX DHA Combo Pack', 'Obstetrix DHA Combo Pack', 'Docosahexaenoic acid (6CI)', 'SCHEMBL19577', 'BSPBio_001298', 'MLS004773950', 'BML3-B02', 'GTPL1051', 'DTXCID3020465', 'BCBcMAP01_000145', 'CHEBI:36005', 'DOCOSAHEXAENOIC ACID [MI]', 'DTXSID401018161', 'HMS1361A20', 'HMS1791A20', 'HMS1989A20', 'HMS3402A20', 'HMS3649J15', 'DOCOSAHEXAENOIC ACID [INCI]', 'HXA', 'HY-B2167', 'DOCOSAHEXAENOIC ACID [VANDF]', 'Tox21_111992', 'BDBM50210259', 'DOCOSAHEXAENOIC ACID [MART.]', 'LMFA01030185', 'DOCOSAHEXAENOIC ACID [USP-RS]', 'DOCOSAHEXAENOIC ACID [WHO-DD]', 'AKOS015962159', 'AC-1010', 'CCG-207958', 'CCG-208135', 'CS-6261', 'DB03756', 'KL-0761', 'IDI1_033768', '4,7,10,13,16,19-Docosahexaenoate', 'NCGC00161345-01', 'NCGC00161345-02', 'NCGC00161345-03', 'NCGC00161345-05', 'NCGC00161345-07', 'all cis- Docosahexaenoic acid (cis-DHA)', 'BP-29833', 'SMR001881493', 'CAS-6217-54-5', 'cis-4,7,10,13,16,19-Docosahexanoate', 'D2226', 'S6454', 'C06429', 'H10987', 'AB01563379_01', 'DOCOSAHEXAENOIC ACID (DHA) (C22:6 N3)', 'Select-OB Plus DHAPrenatal Supplement Plus DHA', 'Vitafol-OB Plus DHAPrenatal Supplement Plus DHA', 'Q423345', 'DHA-[21,21,22,22,22-d5]', 'SR-05000002130-1', 'SR-05000002130-4', 'BRD-K39965020-001-02-6', '4,7,10,13,16,19-Docosahexaenoic acid, (all cis)-', 'cis-4,7,10,13,16,19-Docosahexaenoic acid, >=98%', 'FA(22:6(4Z,7Z,10Z,13Z,16Z,19Z))', 'z,z,z,z,z,z-docosa-4,7,10,13,16,19-hexaenoic acid', '800E8E72-BBF4-46F7-A60B-B8F2B54669C7', 'C22H32O2 (cis-4,7,10,13,16,19-docosahexaenoic acid)', '4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)- (8CI)', 'cis-4,7,10,13,16,19-Docosahexaenoic acid, analytical standard', 'Docosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic Acid (22:6, n-3)', '(4Z,7Z,10Z,13Z,16Z, 19Z)-docosa-4,7,10,13,16,19-hexaenoic acid', '(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4, 7,10,13,16,19-hexaenoic acid', '(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19- hexaenoic acid', 'cis-4,7,13,16,19-Docosahexaenoic acid (stabilized with vitamine E)', '4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)- (9CI)', '1024594-51-1', 'cis-4,7,10,13,16,19-Docosahexaenoic acid, 500 mug/mL in ethanol, certified reference material', 'Docosahexaenoic acid', 'Docosahexaenoic acid', '6217-54-5']	328.24023	6.548900000000006	missing	mcedrug	pluskal_fda_drugs_5005_K17_id
BZZKEPGENYLQSC-UHFFFAOYSA-N	BZZKEPGENYLQSC	CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nn(C)cn2)c1OC	CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nn(C)cn2)c1OC	6-(cyclopropanecarboxamido)-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylpyridazine-3-carboxamide	['6-(cyclopropanecarboxamido)-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylpyridazine-3-carboxamide', '6-(Cyclopropanecarboxamido)-4-[[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino]-N-methylpyridazine-3-carboxamide', '6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide', 'G6VUZ3V58L', 'Deucravacitinib (non-labeled)', 'CHEMBL4596392', 'SCHEMBL21091048', 'BDBM500288', 'BCP30443', 'US11021475, Example 52', 'US11021475, Example 67', 'SY294781', 'BMS 986165; BMS986165;Tyk2-IN-4', '2417137-50-7', '3-Pyridazinecarboxamide, 6-[(cyclopropylcarbonyl)amino]-4-[[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino]-N-methyl-', '6-[(Cyclopropylcarbonyl)amino]-4-[[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino]-N-methyl-3-pyridazinecarboxamide', 'LB7', 'Deucravacitinib', '1609392-27-9', 'BMS-986165', 'Tyk2-IN-4', 'Sotyktu', 'BMS986165', 'N0A21N6RAU', 'Deucravacitinib [USAN]', 'UNII-N0A21N6RAU', 'Tyk2-IN-4(BMS986165)', '6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide', 'Deucravacitinib (USAN)', 'compound 11 (PMID: 31318208)', 'compound 11 [PMID: 31318208}', '3-PYRIDAZINECARBOXAMIDE, 6-((CYCLOPROPYLCARBONYL)AMINO)-4-((2-METHOXY-3-(1-METHYL-1H-1,2,4-TRIAZOL-3-YL)PHENYL)AMINO)-N-(METHYL-D3)-', '6-((CYCLOPROPYLCARBONYL)AMINO)-4-((2-METHOXY-3-(1-METHYL-1H-1,2,4-TRIAZOL-3-YL)PHENYL)AMINO)-N-(2H3)METHYL-3-PYRIDAZINE-CARBOXAMIDE', 'DEUCRAVACITINIB [INN]', 'DEUCRAVACITINIB [JAN]', 'CHEMBL4435170', 'DEUCRAVACITINIB [WHO-DD]', 'SCHEMBL20520348', 'GTPL10432', 'EX-A3154', 'BDBM50507816', 'MFCD31715455', 'NSC825520', 's8879', 'WHO 11342', 'AKOS040741395', 'AT18623', 'NSC-825520', 'NCGC00687789-01', '(BMS-986165)', 'AC-31543', 'MS-27491', 'HY-117287', 'CS-0065044', 'D11817', 'EN300-22276121', '3-Pyridazinecarboxamide, 6-((cyclopropylcarbonyl)amino]-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)N-(methyl-d3)-', '6-((cyclopropylcarbonyl)amino]-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-((2H3)methyl)pyridazine-3-carboxamide', '6-(cyclopropanecarboxamido)-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-(methyl-d3)pyridazine-3-carboxamide', '6-[(Cyclopropylcarbonyl)amino]-4-[[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino]-N-(methyl-d3)-3-pyridazinecarboxamide', '6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}-N-((2)H?)methylpyridazine-3-carboxamide', '6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide', '6-(cyclopropanecarboxamido)-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylpyridazine-3-carboxamide', 'Deucravacitinib', '1609392-27-9']	422.181487	-0.3065699999999991	missing	mcedrug	pluskal_fda_drugs_5005_K17_id
MAFMQEKGGFWBAB-UHFFFAOYSA-N	MAFMQEKGGFWBAB	CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1	CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1	Benzonatate	['Benzonatate', '104-31-4', 'Benzononatine', 'Tessalon', 'Benzononantin', 'Exangit', 'Ventussin', 'Benzonatatum', 'Tessalon-ciba', 'Ventussin-loz', 'Tessalon Perles', 'Benzonatato', 'Tessalin', 'Zonatuss', 'KM65', 'Benzonatatum [INN-Latin]', 'Benzonatato [INN-Spanish]', '2,5,8,11,14,17,20,23,26-Nonaoxaoctacosan-28-yl p-(butylamino)benzoate', 'EINECS 203-194-7', '2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate', 'NSC-760128', 'CHEBI:3032', 'Benzoic acid, 4-(butylamino)-, 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester', 'DTXSID9022655', 'HSDB 7933', 'p-(n)-Butylaminobenzoesaeure-(nonaaethylenglykol-monomethylaether)-ester', 'nonaethyleneglycol monomethyl ether p-n-butylaminobenzoate', 'Benzoic acid, 4-(butylamino)-, 2,5,8,11,14,17,20,23,26-nonaoxaoctacos-28-yl ester', '5P4DHS6ENR', '4-(butylamino)benzoic acid 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester', 'Benzonatate [USP:INN:BAN]', 'DTXCID902655', 'Benzoic acid, p-(butylamino)-, 2-(2-(2-(2-(2-(2-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethyl ester', 'Tesalon', 'p-butylaminobenzoic acid omega-O-methylnonaethyleneglycol ester', '3,6,9,12,15,18,21,24,27-nonaoxaoctacosyl 4-butylaminobenzoate', 'NSC 760128', '2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-butylaminobenzoate', 'Benzonatate (MART.)', 'Benzonatate [MART.]', 'NCGC00016362-01', 'Benzonatate [USP-RS]', 'CAS-104-31-4', 'Benzonatatum (INN-Latin)', 'Benzonatato (INN-Spanish)', 'BENZONATATE (USP-RS)', 'Benzonatate (USP:INN:BAN)', 'BENZONATATE (USP MONOGRAPH)', 'BENZONATATE [USP MONOGRAPH]', '3,6,9,12,15,18,21,24,27-Nonaoxaoctacosyl-4-butylaminobenzoate;3,6,9,12,15,18,21,24,27-Nonaoxaoctacosyl-4-butylaminobenzoate', 'Tessalon perles (TN)', 'Benzonatate (USP/INN)', 'Benzonatat', 'KM-65', '2-(2-(2-(2-(2-(2-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethyl 4-butylaminobenzoate', 'p-(n)-Butylaminobenzoesaeure-(nonaaethylenglykol-monomethylaether)-ester [German]', 'Prestwick0_000012', 'Prestwick1_000012', 'Prestwick2_000012', 'Prestwick3_000012', 'SCHEMBL28366', 'BSPBio_000043', '2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate', 'MLS002154171', 'SPBio_001964', 'BPBio1_000049', 'GTPL7611', 'CHEMBL1374379', 'R05DB01', 'HMS1568C05', 'HMS2095C05', 'HMS2230M19', 'HMS3373I11', 'HMS3712C05', 'Pharmakon1600-01503864', 'HY-B1551', 'Tox21_110398', 'NSC760128', '3,6,9,12,15,18,21,24,27-Nonaoxaoctacos-1-yl 4-(butylamino)benzoate', 'AKOS015891366', 'Tox21_110398_1', 'CCG-213706', 'DB00868', 'NCGC00016362-02', 'NCGC00016362-03', 'NCGC00016362-05', 'MS-30648', 'SMR001233469', 'AB00513795', 'CS-0013413', 'NS00014318', 'D00242', 'AB00513795_06', 'EN300-19736044', 'SR-01000841197', 'J-001145', 'Q2070778', 'SR-01000841197-2', 'Nonaethyleneglycol-p-n-butylaminobenzoate methyl ester', '3,6,9,12,15,18,21,24,27-Nonaoxaoctacos-1-yl 4-(butylamino)benzoate #', 'POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-(4-(BUTYLAMINO)BENZOYL)-.OMEGA.-METHOXY-', 'Benzonatate', 'Benzonatate', '104-31-4']	603.361862	2.3992800000000054	positive	mcedrug	pluskal_fda_drugs_5005_K17_id
NOOLISFMXDJSKH-UHFFFAOYSA-N	NOOLISFMXDJSKH	CC1CCC(C(C)C)C(O)C1	CC1CCC(C(C)C)C(O)C1	MENTHOL	"['MENTHOL', 'dl-Menthol', '1490-04-6', '2-Isopropyl-5-methylcyclohexanol', '15356-70-4', '89-78-1', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-', 'Menthyl alcohol', 'p-Menthan-3-ol', 'Mentholum', 'Caswell No. 540', 'Mineral ice', 'Hexahydrothymol', '5-methyl-2-propan-2-ylcyclohexan-1-ol', '3-Hydroxy-p-menthane', 'CCRIS 9231', '(+/-)-Menthol', 'EINECS 216-074-4', 'Neomenthol', 'Menthol [USP]', 'EPA Pesticide Chemical Code 051601', 'rac-Menthol', 'HSDB 593', 'DTXSID8029650', 'AI3-08161', 'Therapeutic mineral ice', 'Menthol, dl-', '5-Methyl-2-(1-methylethyl)cyclohexanol', '2-Isopropyl-5-methylcyclohexan-1-ol', ""Fisherman's friend lozenges"", 'DTXCID30805', '5-methyl-2-(propan-2-yl)cyclohexan-1-ol', 'CHEBI:25187', '(1R,2S,5R)-Menthol', 'EC 216-074-4', 'Menthol (USP)', 'MFCD00001484', '(1S, 2S, 5R)-(+)-Neomenthol', '491-01-0', 'Menthol 1000 microg/mL in Acetonitrile', 'Racemic menthol', 'FEMA No. 2665', '3-p-Menthanol', 'Menthol, cis-1,3,trans-1,4-', 'MEGGEZONE', 'MFCD00062983', '491-02-1', 'DL-ISOMENTHOL', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-', '3-p-Menthol', '(+/-)-p-Menthan-3-ol', 'CAS-1490-04-6', 'Robitussin Cough Drops', '(1R,2R,5R)-Isomenthol', 'UNII-L7T10EIP3A', '(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol', '5-Methyl-2-(1-methylethyl)-cyclohexanol', 'Menthol racemate', 'MFCD00062980', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-', '2-Isopropyl-5-methyl-cyclohexanol', '(-)menthol', 'NCGC00159382-02', '(-) menthol', '4-Isopropyl-1-methylcyclohexan-3-ol', 'BOHENAO', 'Menthol, 99%', 'dl-Menthol (JP17)', '1-methyl-4-isopropyl-3-hydroxycyclohexane', 'MENTHOL (II)', 'MENTHOL (MART.)', 'MENTHOL, UNSPECIFIED', 'SCHEMBL4612', 'L7T10EIP3A', 'Menthol, (.+/-.)-', 'Menthol, puriss., 99.0%', 'CHEMBL256087', 'DL-Menthol, analytical standard', 'MENTHOL (USP MONOGRAPH)', 'LEVOMENTHOL OR RACEMENTHOL', 'MENTHOL, UNSPECIFIED FORM', 'SALONPAS COMPONENT MENTHOL', 'AMY3077', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.beta.,5.beta.)]-', ""Fisherman's friend lozenges (TN)"", 'BDBM248162', 'HMS3744K19', '2-Isopropyl-5-methylcyclohexanol #', 'BCP27552', 'BCP31841', 'CS-M3737', 'HY-N1369', 'menthol crystals; 15356-70-4', 'MENTHOL COMPONENT OF SALONPAS', 'Tox21_200010', 'Tox21_303464', '1-Methyl-4-isopropyl-3-cyclohexanol', 'DL-Menthol, >=95%, FCC, FG', '( inverted exclamation markA)-Menthol', 'AKOS000119740', 'AKOS016843634', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.alpha.,5.beta.)-', 'AM81446', 'SB35230', 'SB44308', 'SB44857', '(2R)-2-isopropyl-5-methyl-cyclohexanol', 'Menthol, SAJ special grade, >=98.0%', 'NCGC00159382-03', 'NCGC00159382-04', 'NCGC00159382-05', 'NCGC00159382-06', 'NCGC00257403-01', 'NCGC00257564-01', '1ST40117', 'HY-75161', 'SY004225', 'SY010603', 'SY073200', 'SY157908', 'VS-02042', 'Levomenthol; D-(-)-Menthol; (-)-Menthol', 'CS-0016777', 'FT-0600039', 'FT-0604399', 'FT-0604426', 'FT-0604430', 'FT-0620596', 'FT-0625488', 'FT-0695077', 'FT-0695078', 'FT-0695079', 'M0321', 'NS00001027', 'EN300-19914', 'LEVOROTATORY-MENTHOL OR RACEMIC-MENTHOL', '(+/-)-Menthol, racemic, >=98.0% (GC)', '2-Isopropy-5-methylcyclohexanol-1,2,6,6-d4', 'D04849', 'D04918', 'E80543', '(1S,2R,5R)-2-isopropyl-5-methyl-cyclohexanol', 'A808833', 'A809442', 'J-500418', 'Q27109870', 'Menthol-plus it inverted exclamation markas 3 isomers-1,2,6,6-d4', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-(.+/-.)-', 'Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1R-(1.alpha.,2.alpha.,5.beta.)]-', 'L-Menthol; (-)-Menthol; Levomenthol; Menthomenthol;2-isopropyl-5-methyl-cyclohexanol;Menthol', 'MENTHOL', 'DL-Menthol', '89-78-1']"	156.151415	2.4395000000000007	missing	mcedrug	pluskal_fda_drugs_5005_K17_id
QTGIAADRBBLJGA-UHFFFAOYSA-N	QTGIAADRBBLJGA	CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C	CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C	Articaine	['Articaine', '23964-58-1', 'Carticaine', 'Septocaine', 'HOE 045', 'methyl 4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate', 'D3SQ406G9X', 'Articaine (INN)', 'ARTICAINE [INN]', 'methyl 4-methyl-3-[(N-propylalanyl)amino]thiophene-2-carboxylate hydrochloride', 'Articainum', 'Articaina', 'Articaine [INN:BAN]', 'Articainum [INN-Latin]', 'methyl 4-methyl-3-[2-(propylamino)propanamido]thiophene-2-carboxylate', 'Articaina [INN-Spanish]', '4-Methyl-3-(2-(propylamino)propionamido)-2-thiophenecarboxylic acid, methyl ester', 'UNII-D3SQ406G9X', 'Artemtherin', 'methyl 4-methyl-3-(2-(propylamino)propanamido)thiophene-2-carboxylate', '4-Methyl-3-[2-(propylamino)propionamido]-2-thiophenecarboxylic acid, methyl ester', 'methyl 4-methyl-3-[(N-propylalanyl)amino]thiophene-2-carboxylate', 'CARTICAINE [MI]', 'Prestwick0_001032', 'Prestwick1_001032', 'Prestwick2_001032', 'Prestwick3_001032', 'ARTICAINE [VANDF]', 'Methyl (4-methyl-3-(2-(propylamino)propionamido)-2-thiophencarboxylat)', 'ARTICAINE [USP-RS]', 'ARTICAINE [WHO-DD]', 'ARTICAINEHYDROCHLORIDE', 'CHEMBL1093', 'SCHEMBL26715', 'BSPBio_001243', 'SPBio_003094', 'BPBio1_001368', 'HOE-45', 'DTXSID7048536', 'CHEBI:91834', 'HY-B0516A', 'QTGIAADRBBLJGA-UHFFFAOYSA-N', 'BDBM50225496', 'MFCD00864454', 'AKOS005287449', 'DB09009', '2-Thiophenecarboxylic acid, 4-methyl-3-((1-oxo-2-(propylamino)propyl)amino)-, methyl ester', '4-Methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic acid methyl ester', 'NCGC00179248-01', 'AC-27016', 'VS-07343', 'AB00514635', 'BB 0261164', 'CS-0009469', 'FT-0602880', 'NS00006488', 'D07468', 'F88299', 'AB00514635_06', 'EN300-18562931', 'Q421297', 'Q-200652', 'BRD-A70514680-003-03-9', 'Methyl 4-methyl-3-([2-(propylamino)propanoyl]amino)-2-thiophenecarboxylate #', 'METHYL 4-METHYL-3-(2-(PROPYLAMINO)PROPIONAMIDO)-2-THIOPHENECARBOXYLATE', '4-Methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic Acid Methyl Ester; 4-Methyl-3-[2-(propylamino)propionamido]-2-thiophenecarboxylic Acid Methyl Ester (8CI); Articaine; Carticaine', 'ARTICAINE HYDROCHLORIDE', 'Articaine HCl', '23964-57-0', 'Ultracain', 'Carticaine hydrochloride', 'Septanest', 'Ultracaine', 'Articaine (hydrochloride)', 'Hoe-045', 'Ubistesine', 'Hoe-045 (free base)', 'Hoe-40045', 'DTXSID2045444', 'MFCD00190157', 'methyl 4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate hydrochloride', 'QS9014Q792', '161448-79-9', 'methyl 4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylate;hydrochloride', '2-Thiophenecarboxylic acid, 4-methyl-3-((1-oxo-2-(propylamino)propyl)amino)-, methyl ester, monohydrochloride', 'DTXCID0025444', 'Methyl 4-methyl-3-(2-(propylamino)propionamido)-2-thiophenecarboxylate, monohydrochloride', 'Articaine hydrochloride [USAN]', 'EINECS 245-957-7', 'HOE 40045', 'UNII-QS9014Q792', 'Methyl 4-methyl-3-[2-(propylamino)propionamido]-2-thiophenecarboxylate, monohydrochloride', 'Articaine hydrochloride [USAN:USP]', 'articain hydrochloride', 'METHYL 4-METHYL-3-(2-PROPYLAMINOPROPANOYLAMINO)THIOPHENE-2-CARBOXYLATE HYDROCHLORIDE', 'Carticaine chlorhydrate', 'NCGC00016784-01', 'CAS-23964-57-0', '4-Methyl-3-(2-(propylamino)propionamido)-2-thiophenecarboxylic acid methyl ester HCl', 'MLS002154112', 'SCHEMBL329749', 'AMY495', 'CHEMBL1200819', 'HMS1571O05', 'Articaine hydrochloride (JAN/USP)', 'BCP11709', 'HY-B0516', 'Tox21_110609', 'ARTICAINE HYDROCHLORIDE [JAN]', 's3150', 'AKOS005267121', 'methyl 4-methyl-3-[(N-propylalanyl)amino]-2-thiophenecarboxylate hydrochloride', 'Tox21_110609_1', '(+/-)-ARTICAINE HYDROCHLORIDE', 'AC-1918', 'ARTICAINE HYDROCHLORIDE [MART.]', 'CCG-221032', 'KS-1404', 'ARTICAINE HYDROCHLORIDE [USP-RS]', 'ARTICAINE HYDROCHLORIDE [WHO-DD]', 'Methyl 4-methyl-3-((1-oxo-2-(propylamino)propyl)amino)-2-thenoate monohydrochloride', 'NCGC00179248-03', '2-Thiophenecarboxylic acid, 4-methyl-3-(2-(propylamino)propionamido)-, methyl ester, monohydrochloride', 'Articaine hydrochloride, >=98% (HPLC)', 'SMR001233419', 'SY110879', 'ARTICAINE HYDROCHLORIDE [EP IMPURITY]', 'ARTICAINE HYDROCHLORIDE [ORANGE BOOK]', 'FT-0621704', 'SW196388-3', 'ARTICAINE HYDROCHLORIDE [EP MONOGRAPH]', 'ARTICAINE HYDROCHLORIDE [USP IMPURITY]', 'ARTICAINE HYDROCHLORIDE [USP MONOGRAPH]', 'C74233', 'D02991', 'A924169', 'SR-01000841204', 'Q-200653', 'SR-01000841204-2', 'Q27287472', 'Articaine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Articaine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Articaine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'methyl 4-methyl-3-(2-(propylamino)propanamido)thiophene-2-carboxylate hydrochloride', '2-THIOPHENECARBOXYLIC ACID, 4-METHYL-3-((1-OXO-2-(PROPYLAMINO)PROPYL)AMINO)-, METHYL ESTER, HYDROCHLORIDE (1:1)', '2-Thiophenecarboxylic acid, 4-methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-, methyl ester, monohydrochloride, (+)-', '4-Methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic acid methyl ester hydrochloride', 'METHYL 4-METHYL-3-(((2RS)-2-(PROPYLAMINO)PROPANOYL)AMINO)THIOPHENE-2-CARBOXYLATE HYDROCHLORIDE', 'Articaine', 'Articaine (hydrochloride)', '23964-57-0']	284.119463	1.67969	positive	mcedrug	pluskal_fda_drugs_5005_K17_id
FAOZLTXFLGPHNG-KNAQIMQKSA-N	FAOZLTXFLGPHNG	CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	fluorometholone	['fluorometholone', '426-13-1', 'Fluoromethalone', 'Oxylone', 'Fluormetholone', 'Cortilet', 'Delmeson', 'Flumetholon', 'Fluor-Op', 'Trilcin', 'FML Liquifilm', 'FML Forte', 'Fluormetholonum', 'Fluorometolona', 'Fluorometholonum', 'Fluorometolone', 'NSC 33001', 'Fluormetholon', 'FML', 'Fluorometholonum [INN-Latin]', 'Fluorometolona [INN-Spanish]', 'Fluorometholon', 'U 8614', 'CHEBI:31625', 'component of Neo-Oxylone', '9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione', 'UNII-SV0CSG527L', 'EINECS 207-041-5', 'SV0CSG527L', 'NSC-33001', 'DTXSID7047435', 'AI3-52813', 'NSC33001', '(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', 'Fluorometholone (Standard)', '9-Fluoro-11-beta,17-dihydroxy-6-alpha-methylpregna-1,4-diene-3,20-dione', 'MLS000069537', 'MLS001076157', 'DTXCID5027435', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17-dihydroxy-6-alpha-methyl-', 'Fluorometholone [USP:INN:BAN:JAN]', 'MFCD00056461', 'FML-S COMPONENT FLUOROMETHOLONE', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6alpha,11beta)-', 'FLUOROMETHOLONE COMPONENT OF FML-S', 'SMR000058598', '9-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione', 'Fluorometolone [DCIT]', 'Neo-Oxylone', '11beta,17alpha-Dihydroxy-9-fluoro-6-methyl-1,4-pregnadiene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17-dihydroxy-6alpha-methyl-', 'FML-S Liquifilm', 'FML S.O.P.', 'Fluorometholonum (INN-Latin)', 'Fluorometolona (INN-Spanish)', 'FLUOROMETHOLONE (MART.)', 'FLUOROMETHOLONE [MART.]', 'FLUOROMETHOLONE (USP-RS)', 'FLUOROMETHOLONE [USP-RS]', 'Fluorometholone (USP:INN:BAN:JAN)', 'FLUOROMETHOLONE (USP MONOGRAPH)', 'FLUOROMETHOLONE [USP MONOGRAPH]', '(6alpha,11beta)-9-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Oxylone (TN)', 'Fluor-op (TN)', 'Fml (TN)', 'NCGC00016442-01', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-14,17-dihydroxy-2,8,15-trimethyltetracyclo(8.7.0.02,7.011,15)heptadeca-3,6-dien-5-one', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-14,17-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one', 'CAS-426-13-1', 'Prestwick_227', 'Opera_ID_341', 'Prestwick0_000718', 'Prestwick1_000718', 'Prestwick2_000718', 'Prestwick3_000718', 'F0414', 'Fluorometholone, >=98%', 'SCHEMBL5051', 'FLUOROMETHOLONE [MI]', 'BSPBio_000935', 'FLUOROMETHOLONE [INN]', 'FLUOROMETHOLONE [JAN]', 'SPBio_002856', 'FLUOROMETHOLONE [VANDF]', 'BPBio1_001029', 'GTPL7079', 'CHEMBL1200600', 'FLUOROMETHOLONE [WHO-DD]', 'HY-B1893R', 'C05AA06', 'D07AB06', 'D07XB04', 'D10AA01', 'S01BA07', 'S01CB05', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11.beta.,17-dihydroxy-6.alpha.-methyl-', 'Fluorometholone (JP17/USP/INN)', 'HMS1570O17', 'HMS2097O17', 'HMS2234F16', 'HMS3714O17', 'HY-B1893', 'Tox21_110440', 'Tox21_302593', 'BDBM50103631', 'FLUOROMETHOLONE [ORANGE BOOK]', 's5486', 'AKOS015895108', 'Tox21_110440_1', 'AC-3520', 'CCG-220718', 'DB00324', 'NCGC00021575-03', 'NCGC00021575-05', 'NCGC00256631-01', 'AS-12363', 'NCI60_002886', 'CS-0013955', 'CS-0694990', 'NS00007682', 'Progesterone, 17-dihydroxy-6.alpha.-methyl-', 'D01367', 'EN300-24430753', 'Q607349', 'SR-01000003019', 'SR-01000003019-2', 'BRD-K64862097-001-03-9', 'BRD-K64862097-001-12-0', 'Fluorometholone, British Pharmacopoeia (BP) Reference Standard', 'Fluorometholone, United States Pharmacopeia (USP) Reference Standard', 'Pregna-1,20-dione, 9-fluoro-11.beta.,17-dihydroxy-6.alpha.-methyl-', 'Progesterone, 1-dehydro-9-fluoro-11.beta., 17-dihydroxy-6.alpha.-methyl-', 'Pregna-1,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6I+/-,11I(2))-', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-14,17-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '(1R,3aS,3bS,5S,9aS,9bR,10S,11aS)-1-acetyl-9b-fluoro-1,10-dihydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', 'Pregna-1, 4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6.alpha., 11.beta.)-', 'fluorometholone', 'Fluorometholone', '426-13-1']	376.204988	2.923300000000001	both	mcedrug	pluskal_fda_drugs_5005_K17_id
WRUUGTRCQOWXEG-UHFFFAOYSA-N	WRUUGTRCQOWXEG	NCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCC(O)(P(=O)(O)O)P(=O)(O)O	PAMIDRONIC ACID	"['PAMIDRONIC ACID', 'pamidronate', '40391-99-9', 'Aredia', 'Amidronate', 'Ribodroat', 'Acido pamidronico', '(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid', 'Acide pamidronique', 'Acidum pamidronicum', 'Aminomux', 'Acide pamidronique [INN-French]', 'Acido pamidronico [INN-Spanish]', 'Acidum pamidronicum [INN-Latin]', 'PAMIDRONATE DISODIUM', '(3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)', '(3-Amino-1-hydroxypropylidene)diphosphonic acid', 'Disodium pamidronate', 'UNII-OYY3447OMC', 'Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-', 'EINECS 254-905-2', 'OYY3447OMC', '3-amino-1-hydroxypropane-1,1-diphosphonic acid', '(3-Amino-1-hydroxypropylidene)bisphosphonic acid', 'DTXSID4023414', 'Pamidronic acid (INN)', 'CHEMBL834', 'DTXCID003414', '(3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID', 'CGP-23339AE', 'NCGC00159433-02', 'PAMIDRONATE (MART.)', 'PAMIDRONATE [MART.]', '1159812-33-5', 'PAMIDRONIC ACID [INN]', '(3-Amino-1-hydroxypropane-1,1-diyl)diphosphonic acid', 'Pamidronic acid [INN:BAN]', 'Acide pamidronique (INN-French)', 'Acido pamidronico (INN-Spanish)', 'Acidum pamidronicum (INN-Latin)', '57248-88-1', 'Bisphosphonate 6', 'Ribodroat (TN)', 'CAS-40391-99-9', 'starbld0044121', '106437-12-1', 'ChemDiv1_025240', 'PAMIDRONATE [VANDF]', '3-Amino-1-hydroxypropylidene-1,1-diphosphonate', 'SCHEMBL18361', 'PAMIDRONIC ACID [MI]', 'BIDD:GT0538', 'CHEBI:7903', 'GTPL7259', 'JMC515594 Compound 62', 'BDBM12581', 'HMS658L06', 'M05BA03', 'PAMIDRONIC ACID [WHO-DD]', 'HMS2090C13', 'HMS3749A11', 'BCP17709', 'CCG-2075', 'HY-B0012', 'Tox21_111664', 'HSCI1_000312', 'MFCD00168777', 's2063', 'AKOS003599275', 'Tox21_111664_1', 'CS-7787', 'DB00282', 'NCGC00159433-03', 'NCGC00165862-02', 'FT-0630610', 'NS00005631', 'C07395', 'C75045', 'D07281', 'EN300-119514', 'A825084', 'Propane-1-hydroxy-3-amino-1,1-diphosphonic acid', 'Q627499', 'SR-01000514873', '3-amino-1-hydroxypropane-1,1-diyldiphosphonic acid', 'SR-01000514873-1', '(3-Amino-1-hydroxy-1-phosphono-propyl)-phosphonic acid', ""Phosphonic acid, P,P'-(3-amino-1-hydroxypropylidene)bis-"", 'DIHYDROGEN (3-AMINO-1-HYDROXYPROPYLIDENE)DIPHOSPHONATE', 'PAMIDRONIC ACID', 'Pamidronic acid', '40391-99-9']"	235.001075	-1.6633000000000002	missing	mcedrug	pluskal_fda_drugs_5005_K17_id
RBTBFTRPCNLSDE-UHFFFAOYSA-N	RBTBFTRPCNLSDE	CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2	CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2	Methylene Blue cation	['Methylene Blue cation', 'Methylthioninium', '7060-82-4', '3,7-bis(dimethylamino)phenothiazin-5-ium', 'UNII-ZMZ79891ZH', '[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium', 'ZMZ79891ZH', 'AI3-52463', 'DTXSID3047009', 'CHEBI:43830', 'Phenothiazin-5-ium, 3,7-bis(dimethylamino)-', 'N-[7-(dimethylamino)-3H-phenothiazin-3-ylidene]-N-methylmethanaminium', 'Methylthionine chloride', 'CHEMBL405110', 'NSC3089', 'NSC215213', 'NCGC00167496-01', 'NCGC00167496-03', 'methylene-blue', 'Methylthionine HCl', 'cid_6099', 'SCHEMBL109755', 'CHEMBL191083', 'DTXCID1027009', 'METHYLTHIONINIUM [WHO-DD]', 'RBTBFTRPCNLSDE-UHFFFAOYSA-N', 'DNDI1417128', 'BDBM50241461', 'BDBM50434369', 'AKOS001482930', 'METHYLENE BLUE CHLORIDE HYDRATE', 'DB08167', 'NCGC00159445-02', 'NCGC00167496-02', 'SBI-0206846.P001', '3,7-bis(dimethylamino)-phenothiazin-5-ium', 'NS00005759', 'AB00443236_03', 'BRD-K16406336-311-01-2', 'Q27097395', '[7-(dimethylamino)phenothiazin-3-ylidene]-dimethyl-ammonium', '7-(Dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium', '1001913-24-1', 'Methylene blue (trihydrate)', '7220-79-3', 'Methylene Blue cation', 'Methylene blue (trihydrate)', '7220-79-3']	284.121595	2.20974	positive	mcedrug	pluskal_fda_drugs_5005_K18_id
IUWKNLFTJBHTSD-AANPDWTMSA-N	IUWKNLFTJBHTSD	CCCOc1cc2c(cc1)C1CCC3(C)C(OC)CCC3C1CC2	CCCOc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@@H](OC)CC[C@H]3[C@@H]1CC2	Promestriene	['Promestriene', '39219-28-8', '3-Propoxy-17beta-methoxy-1,3,5(10)-estratriene', 'Promestriano', 'Colpotrophine', 'GXM4PER6WZ', 'Promestrienum', 'Promestriene (INN)', 'Estra-1,3,5(10)-triene, 17-methoxy-3-propoxy-, (17b)-', 'PROMESTRIENE [INN]', '3-propyl ethyl', '17B-methyl estradiol', 'UNII-GXM4PER6WZ', 'C22H32O2', 'Promestriene [INN:DCF]', 'Promestrienum [INN-Latin]', 'Promestriano [INN-Spanish]', 'EINECS 254-361-6', 'Colpotrophine (TN)', 'PROMESTRIENE [MART.]', 'PROMESTRIENE [WHO-DD]', 'SCHEMBL5188890', 'CHEMBL2105394', 'CHEBI:135402', 'BCP05212', 'MFCD00867247', 's3657', 'AKOS015895176', 'CCG-267796', 'AS-69299', 'HY-108293', 'CS-0028159', 'C90471', 'D07221', '3-Propoxy-17-methoxyestra-1,3,5(10)-triene', '17beta-Methoxy-3-propoxyestra-1,3,5(10)-triene', '(1S,3aS,3bR,9bS,11aS)-1-methoxy-11a-methyl-7-propoxy-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene', '(8R,9S,13S,14S,17S)-17-methoxy-13-methyl-3-propoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene', 'Promestriene', 'Promestriene', '39219-28-8']	328.24023	4.774670000000005	missing	mcedrug	pluskal_fda_drugs_5005_K18_id
POJWUDADGALRAB-UHFFFAOYSA-N	POJWUDADGALRAB	NC(=O)NC1NC(=O)NC1=O	NC(=O)NC1NC(=O)NC1=O	allantoin	['allantoin', '97-59-6', '5-Ureidohydantoin', 'Glyoxyldiureide', '1-(2,5-dioxoimidazolidin-4-yl)urea', 'Cordianine', 'Glyoxyldiureid', 'Allantol', 'Alantan', 'Sebical', 'AVC/Dienestrolcream', 'Urea, (2,5-dioxo-4-imidazolidinyl)-', 'Psoralon', 'Septalan', 'Hydantoin, 5-ureido-', 'Cutemol emollient', '(2,5-Dioxo-4-imidazolidinyl)urea', 'Uniderm A', '(2,5-dioxoimidazolidin-4-yl)urea', 'Glyoxylic(acid) diureide', 'DL-Allantoin', 'Glyoxylic diureide', 'NSC 7606', '5-Ureido-2,4-imidazolidindion', 'Alwextin', 'Caswell No. 024', 'CCRIS 1958', '2,5-Dioxo-4-imidazolidinyl-urea', 'N-(2,5-Dioxo-4-imidazolidinyl)urea', 'EPA Pesticide Chemical Code 085701', '4-ureido-2,5-Imidazolidinedione', 'Idelalisib metabolite m1a', 'AI3-15281', 'NSC-7606', 'Fancol TOIN', '5-Ureidohydrantoin', 'EINECS 202-592-8', 'BRN 0102364', '(+/-)-Allantoin', '5-Ureido-2,4-imidazolidindione', 'DTXSID3020043', 'UNII-344S277G0Z', 'CHEBI:15676', 'HSDB 7490', 'NSC7606', 'Allantoin (JAN/USP)', 'MFCD00005260', 'N-(2,5-dioxoimidazolidin-4-yl)urea', '344S277G0Z', '97-59-6 (racemic)', 'DTXCID0043', 'MLS000737882', '5377-33-3', 'Sd 101', 'Allantoin [USAN:USP:BAN:JAN]', 'EC 202-592-8', '5-25-15-00338 (Beilstein Handbook Reference)', 'DL-ALLANTOIN-5-13C; 1-15N', 'urea, N-(2,5-dioxo-4-imidazolidinyl)-', 'ALLANTOIN (II)', 'ALLANTOIN [II]', 'Herpecin L', 'ALLANTOIN (MART.)', 'ALLANTOIN [MART.]', 'D00121', 'ALLANTOIN (USP-RS)', 'ALLANTOIN [USP-RS]', 'ALLANTOIN (EP MONOGRAPH)', 'ALLANTOIN [EP MONOGRAPH]', 'ALLANTOIN (USP MONOGRAPH)', 'ALLANTOIN [USP MONOGRAPH]', 'Allantoin (USAN:USP:BAN:JAN)', 'C4H6N4O3', 'Allantoin [USAN:BAN]', 'SMR000528073', 'SR-01000766252', 'Alantoina', 'Scarderm', 'Teevodar', 'Purple', 'ScarEquate', 'Allantoin Cream', 'Mulberry Serum', 'Mulberry Toner', 'Chamois Glide', 'Scar Reducer', 'Sol Mouthwash', 'HealingCVS', 'Cool Melon', 'Equate Scar', 'Kenaf wet wipe', 'Polyactil N', 'Scar Cream', 'Scar Care', 'Anti Chafe Balm', 'Meijer Scar Gel', 'Mulberry Emulsion', 'Scar Gel', 'Bruise MD', 'Mederma for Kids', 'ScarCVS', 'Rite Aid Scar', 'Vitamin C Liquid', 'BL Vital Serum', 'AC Control Serum', 'BL Vital', 'BL Vital Essence', 'BL Vital Skin', 'CAS-97-59-6', 'Equate ScarTopical', 'Advanced Scar Gel', 'Bodyglide For Her', 'Prestwick_11', 'NCGC00016358-01', 'Allation,(S)', 'DCH Scar', 'Diabetic Wound Gel', 'QC Scar', 'Run Guard Original', 'U-max Multi BB', '5-ureido-Hydantoin', 'Allantoin (8CI)', 'Allantoin .4%', 'Burn-B Gone OTC', 'GMDANSU Skin', 'Run Guard Sensitive', 'Kenaf wet wipe kids', 'Allantoin 0.5%', 'Allantoin-0.5%', 'Advanced Derma Spray', 'ARC Skin Protectant', 'ATOBOS', 'HAHALADY', 'NAAMAN', 'Sarene Soothing Skin', 'Seaweed Aqua Massage', 'SEUK', 'Smart Brushing Tooth', 'The Prestige Essence', 'Ultra Soothing Toner', 'VASHTI', 'Healing Head to Toe', 'GMDANSU Eye Serum', 'Pelo Baum Brow Brow', 'Pelo Baum Lash Lash', 'Mederma Advanced Scar', 'Mandelic 2 Peel Gel', 'RAPHAGENPOWDE R', 'SOOSUL ESSENCE', 'ALRA THERAPY', 'ATOBOS WASH', 'MIRACLE GYN', 'Advanced Derma Therapy', 'Wound Gel Professional', 'FUCOIDAN ESSENCE', 'Lycoris rubus whitening', 'NoblRose Foam Cleanser', 'Version X Scalp Tonic', 'DOG MX BANDAGE', 'First honey Burn Salve', 'NEWSTEM Rx Intensive', 'Spectrum_001078', 'REVAGAIN Scalp Tonic', 'FUCOIDAN SKINCURE', 'ALLANTOIN [JAN]', 'ALLANTOIN [MI]', 'Jilgyungyi (6 Tablets)', 'PORE CARE Lotus Mask', 'Scar GelAdvanced Formula', 'ALLANTOIN [HSDB]', 'ALLANTOIN [INCI]', 'ALLANTOIN [USAN]', 'Bodyglide anti chafe balm', 'Prestwick0_000002', 'Prestwick1_000002', 'Prestwick2_000002', 'Prestwick3_000002', 'Spectrum2_000219', 'Spectrum3_000876', 'Spectrum4_000716', 'Spectrum5_001526', 'Target Advanced Scar Gel', 'ALLANTOIN [VANDF]', 'Nano Gold Bio Mask Pack', 'Baby Wipes with Allantoin', 'Drs. pharmacy Scar Cream', 'SBS 41 Medicated Cream', 'ECO FACE 9', 'Jilgyungyi (10 Tablets)', 'BLACK CAVIDIOL MASK', 'FUCOIDAN HAIR TONIC', 'Gene 16 Whitening Factor', 'REBORNCELL CLEANSING', 'bmse000437', 'OHL O2', 'Anti-Chafe StickPro Series', 'ALLANTOIN [WHO-DD]', 'Calm and Heal Melting Balm', 'Miracle GYN (2 Tablets)', 'Miracle GYN (4 Tablets)', 'SCHEMBL3208', 'Cetaphil Soothing Gel Cream', 'GMDANSU Herbal Mask Sheet', 'Pelo Baum Hair Revitalizing', 'Rite Aid Advanced Scar Gel', 'Sheffield Advanced Scar Gel', 'Walgreens Advanced Scar Gel', 'BIOWHITE BEAUTY SERUM', 'DR DEEP AQUA WRINKLE', 'OZ TREEHandMade by Dorothy', 'Secret Gyno (10 Tablets)', 'Shelo NABEL D B T Cream', 'Oprea1_621175', 'Tamnamo Vital Hair Treatment', 'BSPBio_000003', 'BSPBio_002551', 'KBioGR_001271', 'KBioSS_001558', 'Miracle GYN (10 Tablets)', 'Shelo NABEL Jabon Baba Car', 'SISEUNDEUSI BLESS BODY', 'VetraCare Pet Liquid Bandage', 'Dr. Dog Skin Care for Dogs', 'Luxury Cell Performance Serum', 'Luxury Cell Performance Toner', 'M-Rose Seaweed Essence Serum', 'M-Rose Seaweed Hydrogel Mask', 'MLS002473300', 'Shelo NABEL Baba de Caracol', 'Well and Good Liquid Bandage', 'Allantoin, analytical standard', 'DivK1c_000281', 'SPECTRUM1500801', 'CVS Health Advanced Scar Gel', 'Macoma Senior Premium Cleanser', 'Queen Perfume Hair Conditioner', 'SPBio_000237', 'SPBio_001924', 'Cellpium vampire cleansing mask', 'Dermaheal Ultimatum PTx Sports', 'Lycoris RUBUS Whitening Fluid', 'BPBio1_000005', 'CHEMBL593429', 'Diabetic Wound Gel Professional', 'Hasol Revitalizing Scalp Ampoule', 'Inflammation OTCRadiation Relief', 'Luxury Cell Performance Emulsion', 'SD 101 [WHO-DD]', '5-Ureidohydantoin;Glyoxyldiureide', 'ATOBOS BABY AQUA SOOTHING', 'HAIRJOY MSM SCALP ESSENCE', 'HMS500O03', 'KBio1_000281', 'KBio2_001558', 'KBio2_004126', 'KBio2_006694', 'KBio3_002051', 'REBORNCELL AQUA RICH SOFT', 'VET WORTHY LIQUID BANDAGE', 'Vital Fluid IV Nano Gold Serum', 'Allantoin, >=98.0% (N)', 'Parma Anus Skin Premium Cleanser', 'PLAGENTRA BABY BUBBLE WASH', 'Leaders Mediu Purifying Salt Pack', 'NINDS_000281', 'Urea,5-dioxo-4-imidazolidinyl)-', 'Dr Deep Brightening FacialEmulsion', 'HMS1568A05', 'HMS1921I10', 'HMS2092K16', 'HMS2095A05', 'HMS2268N08', 'HMS3712A05', 'HMS3885M08', 'LUMINANT UMBRELLA MASK PACK', 'Pharmakon1600-01500801', 'Fikia Marine Delight Soothing Mist', 'Shelo NABEL CACAO Skin Protectan', 'U-max Whitening Functional Essence', '3CE FIXER AND MASCARA BLACK', '3CE FIXER AND MASCARA BROWN', 'AMY13912', 'BCP31832', 'Blister Armour Anti-FrictionMission', 'component of Skin-balm (Salt/Mix)', 'HY-N0543', 'Lycoris rubus whitening moisturizing', 'M-Rose Seaweed Lifting Revitalizing', 'PHYTON THERAPY CLEANSING BAR', 'Ramosu The Witches Cream Pack Gold', 'Shelo NABEL Crema Baba de Caracol', '2,5-Imidazolidinedione, 4-ureido-', 'Cellapy MGF Hydro Gel Intense Mask', 'Tox21_110395', 'Tox21_202087', 'Tox21_302912', 'CCG-39781', 'IASOBETIC Allantoin Skin Protectant', 'NSC757792', 's3856', 'BK Cell 2STEP AQUA TOKTOK MASK', 'REBORNCELL AQUA RICH PURE SKIN', 'AKOS000120642', 'AKOS016038547', 'Dr Young 2p Blemish Base SPF35 PA', 'Skin Barista Rice Bran Cleansing Foam', 'Tox21_110395_1', '1ST2594', 'By Pharmicell Lab The Prestige Essence', 'Cetaphil Baby Soothe and Protect Cream', 'CS-7741', 'DB11100', 'NSC-757792', 'SDCCGMLS-0066595.P001', 'IDI1_000281', 'USEPA/OPP Pesticide Code: 085701', 'Allantoin, p.a., 98.5-101.0%', 'IONTOPHORESISANTI AGING SOLUTION I', 'N-(2,5-Dioxo-4-imidazolidinyl)urea #', 'NCGC00094854-01', 'NCGC00094854-02', 'NCGC00094854-03', 'NCGC00094854-04', 'NCGC00094854-05', 'NCGC00094854-06', 'NCGC00094854-07', 'NCGC00094854-08', 'NCGC00256403-01', 'NCGC00259636-01', '(RS)-(2,5-dioxoimidazolidin-4-yl)urea', 'AC-11040', 'AS-13865', 'NCI60_041675', 'Scar ReducerIntensive Herbal and Nutrient', 'DGH Advanced Formula Scar Skin Protectant', 'N-(2,5-Dioxo-4(1h)-imidazolidinyl)urea', 'QYO QYO Tangerine Bright Moist Mask Pack', 'SBI-0051759.P002', 'Vital Fluid I Platinum Anti Wrinkle Serum', 'Leaders Mediu Pore Cleaning Carbonated Pack', 'NOBLESSE MANZ GROOMING SO CLEAN CARE', 'A0211', 'AB00052307', 'BIOXIDEA ELEMENT 48 NATURA GOLD MASK', 'HAIRFILL SCALP HAIR ESSENTIAL BOOSTER', 'LEADERS MEDIU CALMING PEPPERMINT PACK', 'NS00009152', 'Shelo NABEL Baba de Caracol Locion Corporal', 'Vital Fluid II EGF and FGF Whitening Serum', 'EN300-21043', 'SECRETIPSS SCALP HAIR ESSENTIAL BOOSTER', 'BIOXIDEA ELEMENT 48 NATURA DIAMOND MASK', 'C01551', 'D85069', 'HAIRFILL SCALP HAIR ESSENTIAL TONIC PLUS', 'Urea, (2,5-dioxo-4-imidazolidinyl)- (9CI)', 'AB00052307_11', 'BIOXIDEA MIRACLE 48 EXCELLENCE GOLD MASK', 'By Pharmicell Lab Luxury Cell Performance Serum', 'By Pharmicell Lab Luxury Cell Performance Toner', 'By Pharmicell Lab Moisturizing Face Toning Mist', 'Dr. Young 2P Pearl Brightening Balm SPF35 PA', 'Jabon Shelo Nabel Con Alantoina Baba de Caracol', '3-Hydroxy-2-propyl-4-pentenoic Acid Ethyl Ester', 'By Pharmicell Lab Luxury Cell Performance Emulsion', 'Q409804', 'SECRETIPSS SCALP HAIR ESSENTIAL TONIC PLUS', 'BIOXIDEA MIRACLE 48 EXCELLENCE DIAMOND MASK', 'HYUNDAE MEDITECH BIO HAIR SOLU TION ERUA DO', 'J-522839', 'ORIGINAL POWER WHITENING AND LINELESS AMPOULE', 'SkinCeuticals Advanced Scar Control Skin Protectant', 'SR-01000766252-2', 'SR-01000766252-3', 'SR-01000766252-4', 'W-100104', 'Z104486690', 'Allantoin, European Pharmacopoeia (EP) Reference Standard', 'NANOMIX NANO CLEANSkin Protectant Antibacterial Function', 'A999F0D6-0285-41D9-A6BA-B705987B663C', 'Allantoin, United States Pharmacopeia (USP) Reference Standard', 'BOTANETH PRONOXIN HAIR REGAINER FS2 ACTIVATOR 2-A 2-B', 'Allantoin, Pharmaceutical Secondary Standard; Certified Reference Material', 'SECRETIPSS SCALP HAIR ESSENTIAL BOOSTERINTENSE CARE FOR DAMAGED SCALPS AND HAIRS', '5-Ureidohydantoin; Glyoxyldiureide; Glyoxylic diureide; Cordianine; Glyoxyldiureid; (2,5-Dioxo-4-imidazolidinyl)urea', 'allantoin', 'Allantoin', '97-59-6']	158.04399	-2.1798	negative	mcedrug	pluskal_fda_drugs_5005_K18_id
VWVSBHGCDBMOOT-IIEHVVJPSA-N	VWVSBHGCDBMOOT	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	desoximetasone	['desoximetasone', '382-67-2', 'Desoxymethasone', 'Topicort', 'Desoximetasona', 'Desoximetasonum', 'Topicort LP', 'Desoxymetasone', 'Flubason', 'Desossimetasone', 'Esperson', '17-Deoxydexamethasone', 'HOE-304', '17-Deoxymethansone', '17-Desoximethasone', 'HOE 304', 'Deoxymethasone', '9-Fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione', 'A-41-304', 'R-2113', 'CHEBI:691037', 'UNII-4E07GXB7AU', '4E07GXB7AU', 'R 2113', 'DTXSID3045647', 'EINECS 206-845-3', '(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one', 'NSC-759189', 'A 41-304', 'BRN 2228097', '9alpha-fluoro-16alpha-methyl-Delta(1)-corticosterone', 'Desoximetasonum [INN-Latin]', 'J83.644C', 'Desoximetasona [INN-Spanish]', 'MLS000028654', 'MLS001076073', 'DTXCID1025647', '17 Desoxymethasone', '17-Desoxymethasone', 'A-41304', 'Desoximetasone [USAN:USP:INN:BAN]', '(11beta,16alpha)-9-Fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione', 'NSC 759189', '(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'NCGC00023648-03', 'SMR000058856', 'Stiedex', 'Ibaril', '9-Fluoro-11-beta,21-dihydroxy-16-alpha-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-, (11beta,16alpha)-', 'Desoximetasonum (INN-Latin)', '140218-14-0', 'Desoximetasona (INN-Spanish)', 'DESOXIMETASONE (MART.)', 'DESOXIMETASONE [MART.]', 'DESOXIMETASONE (USP-RS)', 'DESOXIMETASONE [USP-RS]', 'A 41304', 'DESOXIMETASONE (USP IMPURITY)', 'DESOXIMETASONE [USP IMPURITY]', 'Desoximetasone (USAN:USP:INN:BAN)', 'DESOXIMETASONE (USP MONOGRAPH)', 'DESOXIMETASONE [USP MONOGRAPH]', 'Deoxydexamethasone', 'Topicort (TN)', 'CAS-382-67-2', 'DEXAMETHASONE IMPURITY F (EP IMPURITY)', 'DEXAMETHASONE IMPURITY F [EP IMPURITY]', 'Desossimetasone [DCIT]', 'Desoximetasone (USP/INN)', 'Desoximetason', 'Topsilon', 'Opera_ID_52', 'Dexamethasone Impurity F', 'DESOXIMETASONE [MI]', 'SCHEMBL4214', 'CHEMBL1766', 'DESOXIMETASONE [INN]', 'DESOXIMETASONE [JAN]', 'DESOXIMETASONE [USAN]', 'MLS001424230', 'DESOXIMETASONE [VANDF]', 'GTPL7067', 'DESOXIMETASONE [WHO-DD]', 'D07AC03', 'D07XC02', 'HMS2052C15', 'HMS2236H07', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-, (11.beta.,16.alpha.)-', 'DESOXIMETASONE [ORANGE BOOK]', 'Tox21_110889', 'BDBM50103622', 'MFCD00083301', 's5685', 'AKOS030254657', 'Tox21_110889_1', 'CCG-101120', 'DB00547', 'NC00370', 'NCGC00023648-04', 'AS-15787', 'HY-17570', 'D5515', 'NS00008529', 'D03697', 'T72402', 'EN300-19737593', 'Q385370', 'Q-200938', '9alpha-fluoro-11beta,21-dihydroxy-16alpha-methyl-1.4-pregnadiene-3,20-dione', '(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '(1S,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', 'desoximetasone', 'Desoximetasone', '382-67-2']	376.204988	2.780800000000001	both	mcedrug	pluskal_fda_drugs_5005_K18_id
REQCZEXYDRLIBE-UHFFFAOYSA-N	REQCZEXYDRLIBE	CCN(CC)CCNC(=O)c1ccc(N)cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	PROCAINAMIDE	['PROCAINAMIDE', '51-06-9', 'Novocainamide', 'Biocoryl', '4-amino-N-(2-diethylaminoethyl)benzamide', 'Procaine amide', 'Novocainamid', 'Novocamid', '4-Amino-N-[2-(diethylamino)ethyl]benzamide', 'Novocaine amide', 'Pronestyl', 'Procamide', 'Procainamidum', 'Procainamida', 'Procapan (free base)', 'Procan', 'p-Aminobenzoic diethylaminoethylamide', 'p-Amino-N-(2-diethylaminoethyl)benzamide', 'Procainamidum [INN-Latin]', 'Procainamida [INN-Spanish]', 'NSC 27461', '4-Amino-N-(2-(diethylamino)ethyl)benzamide', 'CHEBI:8428', 'Benzamide, 4-amino-N-(2-(diethylamino)ethyl)-', 'HSDB 3170', 'Sp 100 (pharmaceutical)', 'EINECS 200-078-8', 'UNII-L39WTC366D', 'NSC-27461', '2-Diethylaminoethylamid kyseliny p-aminobenzoove', 'BRN 2214285', 'Procainamide (INN)', 'L39WTC366D', 'DTXSID7023512', 'Benzamide, p-amino-N-(2-(diethylamino)ethyl)-', 'Benzamide, 4-amino-N-[2-(diethylamino)ethyl]-', '4-amino-N-(2-diethylaminoethyl) benzamide', 'DTXCID403512', 'Benzamide, p-amino-N-[2-(diethylamino)ethyl]-', '4-14-00-01154 (Beilstein Handbook Reference)', 'NCGC00015859-07', 'Rhythmin', 'PROCAINAMIDE [INN]', 'Procainamidum (INN-Latin)', 'Procainamida (INN-Spanish)', 'Procanbid; SP 100; SP 100 (pharmaceutical)', 'Procainamide [INN:BAN]', 'N-(2-(DIETHYLAMINO)ETHYL)-4-AMINOBENZAMIDE', 'Amide, Procaine', 'CAS-51-06-9', 'NSC27461', 'CAS-614-39-1', '2-Diethylaminoethylamid kyseliny p-aminobenzoove [Czech]', 'Spectrum_000836', 'Maybridge1_004389', 'Prestwick0_000337', 'Prestwick1_000337', 'Prestwick2_000337', 'Prestwick3_000337', 'Spectrum2_001295', 'Spectrum3_000555', 'Spectrum4_000487', 'Spectrum5_000986', 'Lopac-P-9391', 'CHEMBL640', 'Epitope ID:135397', 'PROCAINAMIDE [HSDB]', 'Cambridge id 5144127', 'PROCAINAMIDE [VANDF]', 'Lopac0_000995', 'SCHEMBL15914', 'BSPBio_000373', 'BSPBio_001463', 'BSPBio_002229', 'CBDivE_003757', 'KBioGR_000183', 'KBioGR_000973', 'KBioSS_000183', 'KBioSS_001316', 'cid_66068', 'BIDD:GT0579', 'DivK1c_000931', 'PROCAINAMIDE [WHO-DD]', 'SPBio_001329', 'SPBio_002294', 'WLN: ZR DVM2N2&2', 'BPBio1_000411', 'GTPL4811', 'BDBM39344', 'HMS553P13', 'HY-A0084A', 'KBio1_000931', 'KBio2_000183', 'KBio2_001316', 'KBio2_002751', 'KBio2_003884', 'KBio2_005319', 'KBio2_006452', 'KBio3_000365', 'KBio3_000366', 'KBio3_001729', 'C01BA02', 'NINDS_000931', 'Bio1_000391', 'Bio1_000880', 'Bio1_001369', 'Bio2_000183', 'Bio2_000663', 'HMS1361J05', 'HMS1791J05', 'HMS1989J05', 'HMS2089E13', 'HMS3402J05', 'Tox21_110246', 'MFCD00066880', 'AKOS000271131', 'Tox21_110246_1', '1ST9084', '4-Amino-N-(diethylaminoethyl)benzamide', 'CCG-205075', 'CS-W009100', 'DB01035', 'FS-5697', 'SDCCGSBI-0050968.P005', 'IDI1_000931', 'IDI1_033933', 'SMP1_000055', 'NCGC00015859-01', 'NCGC00015859-02', 'NCGC00015859-03', 'NCGC00015859-04', 'NCGC00015859-05', 'NCGC00015859-06', 'NCGC00015859-08', 'NCGC00015859-09', 'NCGC00015859-10', 'NCGC00015859-11', 'NCGC00015859-14', 'NCGC00015859-16', 'NCGC00015859-18', 'NCGC00015859-23', 'NCGC00024323-03', 'NCGC00024323-04', 'NCGC00024323-05', 'NCGC00024323-06', 'N-(2-Diethylaminoethyl) 4-aminobenzamide', 'SBI-0050968.P004', '4-amino-n-(2-diethylamino-ethyl)-benzamide', 'AB00053530', 'BB 0216450', 'NS00001509', 'EN300-33971', 'N1-[2-(diethylamino)ethyl]-4-aminobenzamide', '4-{N-[2-(diethylamino)ethyl]carbamoyl}aniline', '4-Amino-N-[2-(diethylamino)ethyl]benzamide #', 'C07401', 'C75392', 'D08421', 'AB00053530-13', 'AB00053530-15', 'AB00053530_16', 'L001052', 'Q417597', 'BRD-K75089421-001-02-5', 'BRD-K75089421-003-04-7', 'BRD-K75089421-003-05-4', 'BRD-K75089421-003-15-3', 'F2173-1035', '4-azanyl-N-[2-(diethylamino)ethyl]benzamide;hydrochloride', 'Procainamide (hydrochloride)', '614-39-1', 'PROCAINAMIDE', 'Procainamide (hydrochloride)', '614-39-1']	235.168462	0.9050800000000004	positive	mcedrug	pluskal_fda_drugs_5005_K18_id
BDSYKGHYMJNPAB-LICBFIPMSA-N	BDSYKGHYMJNPAB	CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	HALOBETASOL PROPIONATE	['HALOBETASOL PROPIONATE', '66852-54-8', 'Ulobetasol propionate', 'Ultravate', 'Miracorten', 'Jemdel', 'BMY-30056', 'Halobetasol (propionate)', 'UNII-91A0K1TY3Z', 'CGP-14458', 'CGP-14,458', 'BRYHALI', '91A0K1TY3Z', 'DTXSID6046636', 'BMY 30056', 'DTXCID4026636', 'Halobetasol propionate [USAN:USP]', '21-Chloro-6alpha,9-difluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate', 'DUOBRII COMPONENT HALOBETASOL PROPIONATE', 'IDP-118 COMPONENT HALOBETASOL PROPIONATE', 'HALOBETASOL PROPIONATE COMPONENT OF DUOBRII', 'Halobetasol propionate (USAN:USP)', 'ULOBETASOL PROPIONATE (MART.)', 'ULOBETASOL PROPIONATE [MART.]', 'HALOBETASOL PROPIONATE (USP-RS)', 'HALOBETASOL PROPIONATE [USP-RS]', 'Pregna-1,4-diene-3,20-dione, 21-chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (6alpha,11beta,16beta)-', 'HALOBETASOL PROPIONATE (USP MONOGRAPH)', 'HALOBETASOL PROPIONATE [USP MONOGRAPH]', 'Halobetasol propionate [USAN]', 'Ultravate (TN)', 'NCGC00167451-01', 'halobetasol-propionate', 'LEXETTE', 'SCHEMBL33858', 'Halobetasol propionate (USP)', 'CHEMBL1200908', '6-fluoroclobetasol 17-propionate', 'BDSYKGHYMJNPAB-LICBFIPMSA-N', 'CHEBI:135782', 'HALOBETASOL PROPIONATE [MI]', '(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate', 'HY-B0878', 'Tox21_112455', 'MFCD00866013', 's4089', 'HALOBETASOL PROPIONATE [VANDF]', 'AKOS025310143', 'ULOBETASOL PROPIONATE [WHO-DD]', 'CCG-269585', 'CS-4305', 'NCGC00373230-02', 'CAS-66852-54-8', 'HALOBETASOL PROPIONATE [ORANGE BOOK]', 'BMY-30056;CGP-14458;Ulobetasol propionate', 'D04409', 'AB01566925_01', 'SR-01000942239', 'SR-01000942239-1', '(6alpha,11beta,16beta)-21-Chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione', 'PREGNA-1,4-DIENE-3,20-DIONE, 21-CHLORO-6,9-DIFLUORO-11-HYDROXY-16-METHYL-17-(1-OXOPROPOXY)-, (6.ALPHA.,11.BETA.,16.BETA.)-', 'HALOBETASOL PROPIONATE', 'Halobetasol (propionate)', '66852-54-8']	484.182808	4.051100000000004	both	mcedrug	pluskal_fda_drugs_5005_K18_id
HNSDLXPSAYFUHK-UHFFFAOYSA-N	HNSDLXPSAYFUHK	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	DOCUSATE	['DOCUSATE', 'Docusate hydrogen', '10041-19-7', 'Spolion 8', 'DIOCTYL SULFOSUCCINATE', 'Diocto', '1,4-Bis(2-ethylhexyl) 2-sulphosuccinate', '1,4-Bis(2-ethylhexyl) sulfosuccinate', 'Doc-Q-Lace', 'EINECS 233-124-0', 'Dioctylsulfosuccinsaeure', 'DIOCTYLSULFOSUCCINATE', '1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid', 'Colace', 'UNII-M7P27195AG', 'M7P27195AG', 'Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester', 'Bis(2-ethylhexyl)succinat-2-sulfonsaeure', 'CHEBI:534', 'Sulfosuccinic Acid bis(2-Ethylhexyl) Ester', 'DTXSID1044279', 'Dioctyl sulfosuccinic acid', '1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure', '1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid', 'DOCUSATES (MART.)', 'DOCUSATES [MART.]', 'Butanedionic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester', 'Butanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester', '1,4-Bis((2-ethylhexyl)oxy)-1,4-dioxobutane-2-sulfonic acid', '1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure [IUPAC]', 'Sulfosuccinate, Dioctyl', 'Docusates', 'Dionex', '1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure (IUPAC)', 'Di-beta-ethylhexyl sodium sulfo-succinate', 'DOCUSATE [VANDF]', 'bmse000720', 'DOCUSATE [WHO-DD]', 'SCHEMBL41958', 'CHEMBL1477036', 'DTXCID9024279', 'bis(2-ethylhexyl) sulfosuccinate', 'LMFA07010721', 'DB11089', 'NS00067044', 'C07874', 'EN300-20176424', 'Q27105309', '21954-86-9', 'Docusate sodium', '577-11-7', 'Dioctyl sodium sulfosuccinate', 'Dioctyl sulfosuccinate sodium salt', 'Aerosol OT', 'Dioctylal', 'Diotilan', 'Disonate', 'Molatoc', 'Regutol', 'Velmol', 'Doxol', 'Nevax', 'Constonate', 'Dialose', 'Doxinate', 'Soliwax', 'Molcer', 'Waxsol', 'Adekacol EC 8600', 'Docusate (Sodium)', 'Mervamine', 'Clestol', 'Defilin', 'Obston', 'Requtol', 'Docusate sodium salt', 'Diox', 'Modane Soft', 'Alcopol O', 'Sulfimel DOS', 'Manoxal OT', 'Manoxol OT', 'Aerosol AOT', 'Aerosol GPG', 'Wetaid SR', 'Aerosol OT-A', 'Laxinate 100', 'Sanmorin OT 70', 'Triton GR 7', 'Triton GR-5', 'Aerosol OT 70PG', 'Aerosol OT 75', 'Celanol DOS 65', 'Celanol DOS 75', 'Coloxyl', 'Comfolax', 'Coprola', 'Dioctyl', 'Docolace', 'Docuprene', 'Dulcivac', 'Eurowet', 'Humifen WT 27G', 'Solusol-75%', 'Silace', 'Bloat treatment', 'Docusato sodico', 'Nikkol OTP 70', 'Aerosol A 501', 'Alkasurf SS-O 75', 'Bis(2-ethylhexyl) sulfosuccinate sodium salt', 'Solusol-100%', 'Docusate sodique', 'Nekal WT-27', 'Berol 478', 'Docusatum natricum', 'Empimin op70', 'Sanmorin ot 70n', 'Natrii dioctylsulfosuccinas', 'Tex-Wet 1001', 'Airrol ct-1', 'Doc Q Lace', 'Mackanate dos-70', 'Nikkol otp-75', 'Gemtex pa-70', 'Rapisol a 30', 'Triton gr-pg 70', 'Dioctyl sulfosuccinate sodium', 'Sodium dioctyl sulphosuccinate', 'Nissan rapisol a 30', 'Jamylene', 'Bis(2-ethylhexyl) sodium sulfosuccinate', 'Sodium 2-ethylhexylsulfosuccinate', 'Sodium bis(2-ethylhexyl) sulfosuccinate', 'HSDB 3065', 'Ins no.480', 'Monawet mo 65-150', '2-Ethylhexyl sulfosuccinate sodium', 'EINECS 209-406-4', 'Ins-480', 'Dioctyl sodium sulphosuccinat', 'Sodium 1,4-bis(2-ethylhexyl) sulfosuccinate', 'UNII-F05Q2T2JA0', 'Dioctyl ester of sodium sulfosuccinate', 'Bis(2-ethylhexyl)sodium sulfosuccinate', 'Di-(2-ethylhexyl) sodium sulfosuccinate', 'Sodium di-(2-ethylhexyl) sulfosuccinate', 'Docusate sodique [INN-French]', 'Docusato sodico [INN-Spanish]', 'F05Q2T2JA0', 'Docusatum natricum [INN-Latin]', 'DTXSID8022959', 'Dioctyl ester of sodium sulfosuccinic acid', 'AI3-00239', 'Diethylhexyl Sodium Sulfosuccinate', 'Sodium sulfodi-(2-ethylhexyl)-sulfosuccinate', 'CHEMAX DOSS/75E', 'MFCD00012455', 'NSC-760404', 'Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt', 'CHEBI:4674', 'DTXCID102959', 'Bis-2-ethylhexylester sulfojantaranu sodneho', 'E 480', 'E-480', 'sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate', 'EC 209-406-4', 'Sol sodowej sulfobursztynianu dwu-2-etyloheksylowego', 'sodium docusate', '1,4-Bis(2-ethylhexyl)sulfobutanedioate, sodium salt', 'NSC 760404', 'AOT', 'Docusate sodium [USAN:USP:INN:BAN]', 'SBO', 'Sodium Di(2-ethylhexyl) Sulfosuccinate', 'Diomedicone', 'Complemix', 'Dioctlyn', 'Diosuccin', 'Dulsivac', 'Laxinate', 'Molofac', 'Sobital', 'Coprol', 'Diovac', 'Konlax', 'Kosate', 'Softil', 'Revac', 'AEC DIETHYLHEXYL SODIUM SULFOSUCCINATE', 'Alphasol OT', 'DOCUSATE SODIUM (II)', 'DOCUSATE SODIUM [II]', 'Docusate sodique (INN-French)', 'Docusato sodico (INN-Spanish)', 'Sulfosuccinic acid bis(2-ethylhexyl) ester sodium salt', 'DESS', 'Monawet MD 70E', 'DOCUSATE SODIUM (MART.)', 'DOCUSATE SODIUM [MART.]', 'Docusatum natricum (INN-Latin)', 'DOCUSATE SODIUM (USP-RS)', 'DOCUSATE SODIUM [USP-RS]', 'Geriplex', 'Unilax', 'Sodium 1,4-bis((2-ethylhexyl)oxy)-1,4-dioxobutane-2-sulfonate', 'Dioctyl sodium sulfosuccinate (JAN)', 'Dialose Plus', 'Senokot S', 'Correctol Caplets', 'Correctol Tablets', 'DOCUSATE SODIUM (USP IMPURITY)', 'DOCUSATE SODIUM [USP IMPURITY]', 'Senokap DSS', 'Docusate sodium (USAN:USP:INN:BAN)', 'DOCUSATE SODIUM (USP MONOGRAPH)', 'DOCUSATE SODIUM [USP MONOGRAPH]', 'D-S-S', 'CAS-577-11-7', 'DIOCTYL SODIUM SULFOSUCCINATE [JAN]', 'Correctol Extra Gentle Tablets', 'NCGC00164140-03', 'SV 102', 'Promolaxin', 'Colistat', 'Prenexa', 'Purgasol', 'Vinacol', 'natrii docusas', 'Bis(2-ethylhexyl) S-sodium sulfosuccinate', 'DocuSol', 'Colace Clear', 'DocQLace', 'Docusate Sod', 'Enemeez Kids', 'Docu Liquid', 'Single-Use', 'Sodium 1,4-bis(2-ethylhexyl)sulfosuccinate', '1,4-Bis(2-ethylhexyl) sodium sulfosuccinate', 'DocuSol Kids', 'Senexon-S', 'docusato de sodio', 'Folca[s care pme', 'Folcal DHA', 'Senna-S', 'Di(2-ethylhexyl)sulfosuccinic acid, sodium salt', 'Betr stool softener', 'Bis(ethylhexyl) ester of sodium sulfosuccinic acid', 'CVS Stool Softener', 'Docusate Mini Enema', 'HEB Stool Softener', 'Bis-2-ethylhexylester sulfojantaranu sodneho [Czech]', 'Colace (TN)', 'Laxa-basic 100', 'Sodium di(2-ethylhexyl)sulfosuccinate', 'Clear Stool Softener', 'ENEMEEZ', 'Winco Stool Softener', 'Gentle Stool softener', 'Sulfosuccinic acid, bis(2-ethylhexyl)ester sodium salt', 'Kroger Stool Softener', 'Stool Softener Liquid', 'BLOAT RELEASE', 'STOOL SOFTNER', 'Docusate Sodium Liquid', 'PET-ENEMA', 'Topcare Stool Softener', 'DISPOSABLE ENEMA', 'DEH Na SS', 'DEH-Na-SS', 'Dulcolax Stool Softener', 'FELINE PET-EMA', 'PET-EMA', 'Phillips Stool Softener', 'Stool Softener Laxative', 'H E B Stool Softener', 'Sol sodowej sulfobursztynianu dwu-2-etyloheksylowego [Polish]', 'Docusate sodium (USP)', 'Docusate Sodium 100mg', 'Docusate Sodium 250mg', 'Walgreens Stool Softener', 'basic care stool softener', 'good sense stool softener', 'PlusPHARMAStool Softener', 'Succinic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt', 'NCGC00183136-01', 'CVS Health Stool Softener', 'Stool SoftenerGentle Relief', 'betr remedies stool softener', 'SCHEMBL4113', 'Gentle Relief Stool Softner', 'Gentle Relief Stool Softnet', 'DQZATE STOOL SOFTENER', 'healthy mamaMOVE IT ALONG', 'Dulcolax Pink Stool Softener', 'Good Neighbor Stool Softener', 'Harris Teeter Stool Softener', 'DOCUSATE SODIUM [MI]', 'Dioctylsulphosuccinate, Sodium', 'exchange select stool softener', 'H E B Stool Softenerlaxative', 'MLS004773938', 'Quality Choice Stool Softener', 'DOCUSATE SODIUM [INN]', 'Stool SoftenerRegular Strength', 'Topcare Stool Softenerlaxative', 'CVS Stool SoftenerFruit Punch', 'Dioctyl Sulfosuccinate, Sodium', 'Stool Softener Docusate Sodium', 'DOCUSATE SODIUM [HSDB]', 'DOCUSATE SODIUM [USAN]', 'DOCUSATE SODIUM 50 MG', 'DOCUSATE SODIUM 100 mg', 'Stool Softener Regular Strength', 'STOOL SOFTENERExtra Strength', 'DOCUSATE SODIUM [VANDF]', 'GeriCare Docusate Sodium Liquid', 'Preferred Stool Softenerlaxative', 'CHEMBL1905872', 'CVS Health Stool Softener Clear', 'Kroger Stool SoftenerFruit Punch', 'A06AA02', 'Correctol Stool Softener Laxative', 'DOCUSATE SODIUM [WHO-DD]', 'Non-Habit Forming Stool Softener', 'Sulfosuccinic acid, di-(2-ethylhexyl) ester, sodium salt', 'APSBXTVYXVQYAB-UHFFFAOYSA-M', 'HMS3264P07', 'HMS3885B10', 'Sodium Sulfosuccinate, Diethylhexyl', 'Sulfosuccinate, Diethylhexyl Sodium', 'BCP31325', 'HY-B1268', 'Walgreens Stool SoftenerFruit Punch', '4-(4-Bromophenoxymethyl)benzoicacid', 'EXTRA STRENGTH STOOL SOFTENER', 'Good Neighbor Stool Softenerlaxative', 'Phillips Stool SoftenerBulk Docusate', 'Sodium dioctyl sulfosuccinate (INN)', 'Tox21_112087', 'Tox21_113469', 'Tox21_201342', 'Tox21_300496', 'DOCUSATE SODIUM 100mg Two-Tone', 'Quality Choice Stool Softenerlaxative', 's4588', 'Stool Softener LaxativeExtra Strength', 'DIOCTYL DISODIUM SULFOSUCCINATE', 'AKOS015901806', 'CCG-213234', 'CS-4813', 'DOCUSATE SODIUM, EXTRA STRENGTH', 'Docusate sodium salt, BioXtra, >=99%', 'Docusate Sodium-Stool Softener Laxative', 'Dioctyl sulfosuccinate sodium salt, 96%', 'DOK EXTRA STRENGTH STOOL SOFTENER', 'NCGC00164140-01', 'NCGC00254414-01', 'NCGC00258894-01', 'AS-13347', 'E480', 'SMR001595510', 'SY010813', 'DIOCTYL SODIUM SULFOSUCCINATE [FCC]', 'Bis(2-ethylhexyl) sulfosuccinatesodium salt', 'Dioctyl sulfosuccinate sodium salt, >=97%', 'EXTRA STRENGTH STOOL SOFTENER LAXATIVE', 'FT-0689234', 'NS00074370', 'STOOL SOFTENER DOCUSATE SODIUM 50 MG', 'DOCUSATE SODIUM, EXTRA STRENGTH250 MG', 'D00305', 'Docusate sodium salt, p.a., 99.0-100.5%', 'E77584', 'DIETHYLHEXYL SODIUM SULFOSUCCINATE [INCI]', 'Docusate sodium salt, purum, >=96.0% (TLC)', 'Docusate sodium salt, BioUltra, >=99.0% (TLC)', 'Docusate sodium, meets USP testing specifications', 'Q2815334', 'W-105447', 'F8880-5559', 'Sulfobutanedioic acid bis(2-ethylhexyl ester) sodium salt', 'Docusate sodium, British Pharmacopoeia (BP) Reference Standard', 'Docusate sodium, European Pharmacopoeia (EP) Reference Standard', 'sodium 1,4-bis(2-ethylhexyloxy)-1,4-dioxobutane-2-sulfonate', 'Docusate sodium, United States Pharmacopeia (USP) Reference Standard', '1,4-bis(2-ethylhexyl)sodiumsulfosuccinate pound>>Dioctyl sulfosuccinate sodium salt', 'Butanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt (1:1)', 'Docusate sodium; Sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate', 'Yal', 'DOCUSATE', 'Docusate (Sodium)', '577-11-7']	422.233825	4.152100000000004	negative	mcedrug	pluskal_fda_drugs_5005_K18_id
YVPXVXANRNDGTA-WDYNHAJCSA-N	YVPXVXANRNDGTA	COc1ccc2cc1Oc1ccc(cc1)CC1c3c(Oc4cc5c(cc4OC)CCN(C)C5C2)c2c(cc3CCN1C)OCO2	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(Oc4cc5c(cc4OC)CCN(C)[C@@H]5C2)c2c(cc3CCN1C)OCO2	CEPHARANTHINE	"['CEPHARANTHINE', '481-49-2', 'Cepharanthin', '(+)-Cepharanthine', 'O-Methylcepharanoline', 'Cepharantin', 'Cepharanthine [JAN]', ""6',12'-Dimethoxy-2,2'-dimethyl-6,7-(methylenebis(oxy))oxyacanthan"", 'NSC-623442', 'CHEBI:3546', 'DTXSID6045957', '7592YJ0J6T', 'NSC623442', 'Cepharanthine (JAN)', '(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene', ""Oxyacanthan, 6',12'-dimethoxy-2,2'-dimethyl-6,7-(methylenebis(oxy))-"", '22,33-Dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene', 'DTXCID4025957', 'CAS-481-49-2', 'CCRIS 6539', 'SR-01000779734', 'NSC 623442', 'BRN 0075231', 'UNII-7592YJ0J6T', 'Cepharanthin,(S)', 'NCGC00095194-01', 'Cepharanthine (TN)', 'Spectrum2_000832', 'Spectrum3_001963', '12-O-Methylcepharanoline', 'CEPHARANTHINE [MI]', 'UPCMLD-DP054', 'BSPBio_003563', '4-27-00-09061 (Beilstein Handbook Reference)', 'MLS000728518', 'SCHEMBL154545', 'SPECTRUM1505322', 'SPBio_000783', 'CEPHARANTHINE [WHO-DD]', 'CHEMBL449782', 'UPCMLD-DP054:001', 'KBio3_002909', 'Cepharanthine, >=95% (HPLC)', 'Cepharanthine, >=98% (HPLC)', 'HMS1922J12', 'HMS2232F21', 'Pharmakon1600-01505322', 'HY-N6972', 'Tox21_111483', 'BDBM50423643', 'CCG-40294', 'MFCD00210482', 'NSC758965', 's4238', 'AKOS004119865', 'Tox21_111483_1', 'NSC-758965', 'SDCCGMLS-0066893.P001', 'NCGC00161621-01', 'NCGC00161621-02', 'NCGC00161621-03', 'NCGC00161621-05', 'NCGC00161621-13', 'AC-15206', 'AS-17451', 'SMR000445632', 'SBI-0207049.P001', 'CS-0007138', 'M2968', 'C09391', 'D01035', 'AB00643356_08', 'AB00643356_09', 'A871948', 'Q-100524', 'SR-01000779734-3', 'SR-01000779734-4', 'BRD-K96194081-001-06-0', 'Q15410888', ""6',12'-Dimethoxy-2,2'-dimethyl-6,7-[methylenebis-(oxy)]oxyacanthan"", '(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2(16,19).1(3,10).1(21,25).0(4,8).0(14,39).0(31,35)]nonatriaconta-1(33),3,8,10(39),16,18,21(36),22,24,31,34,37-dodecaene', '(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2??,??.1?,??.1??,??.0?,?.0??,??.0??,??]nonatriaconta-1(33),3,8,10(39),16,18,21(36),22,24,31,34,37-dodecaene', 'CEPHARANTHINE', 'Cepharanthine', '481-49-2']"	606.272987	2.8463600000000016	missing	mcedrug	pluskal_fda_drugs_5005_K18_id
VWUXBMIQPBEWFH-WCCTWKNTSA-N	VWUXBMIQPBEWFH	CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3C1CCC2O	C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O	Fulvestrant	['Fulvestrant', '129453-61-8', 'Faslodex', 'ICI 182,780', 'Ici 182780', 'ICI-182780', 'ZD-9238', 'ZM 182780', 'ZM-182780', 'fulvestrantum', 'ZD9238', 'UNII-22X328QOC4', 'CCRIS 8741', 'Faslodex(ICI 182,780)', 'DTXSID4022369', 'CHEBI:31638', 'HSDB 7658', 'Fulvestrant (Faslodex)', 'Fulvestrant (Standard)', '22X328QOC4', 'Fulvestrant S enantiomer', 'NSC-759879', 'CHEMBL1358', '7alpha-(9-((4,4,5,5,5-Pentafluoropentyl)sulfinyl)nonyl)estra-1,3,5(10)-triene-3,17beta-diol', 'DTXCID202369', '(7R,8R,9S,13S,14S,17S)-13-methyl-7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', 'Estra-1,3,5(10)-triene-3,17-diol, 7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (7alpha,17beta)-', 'Fulvestrant [USAN:USP:INN:BAN]', 'NSC719276', 'NSC 759879', 'ZD 9238', 'Fulvestrant [USAN]', 'FULVESTRANT (MART.)', 'FULVESTRANT [MART.]', 'C32H47F5O3S', 'FULVESTRANT (USP-RS)', 'FULVESTRANT [USP-RS]', '(7R,13S,17S)-13-methyl-7-(9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'FULVESTRANT (EP MONOGRAPH)', 'FULVESTRANT (USP IMPURITY)', 'FULVESTRANT [EP MONOGRAPH]', 'FULVESTRANT [USP IMPURITY]', 'FULVESTRANT (USP MONOGRAPH)', 'FULVESTRANT [USP MONOGRAPH]', 'Fulvestrant (USAN:USP:INN:BAN)', 'Faslodex (TN)', '(7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol', '(7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1,3,5(10)-triene-3,17-diol', '7alpha-[9[(4,4,5,5,5-Pentafluropentyl)sulfinyl]nonyl]-estra-1,3,5(10)-triene-3, 17 beta diol', 'Estra-1,3,5(10)-triene-3,17-diol, 7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-, (7alpha,17beta)-', 'CAS-129453-61-8', 'ZD 182780', 'ICI182780', 'Fluvestrant', 'MFCD00903953', 'NCGC00024964-02', '1316849-17-8', '7alpha-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)estra-1(10),2,4-triene-3,17beta-diol', '7alpha-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17beta-diol', 'ZD-182780', 'FULVESTRANT [MI]', 'FULVESTRANT [INN]', 'FULVESTRANT [JAN]', 'FULVESTRANT [VANDF]', 'SCHEMBL8209', 'BIDD:PXR0136', 'FULVESTRANT [WHO-DD]', 'MLS006010187', 'BIDD:ER0348', 'Fulvestrant (JAN/USP/INN)', 'FULVESTRANT [EMA EPAR]', 'Fulvestrant, >98% (HPLC)', 'GTPL1015', 'EX-A959', 'FULVESTRANT [ORANGE BOOK]', 'ICI 182,780 (Fulvestrant)', 'ICI 182780- Bio-X', 'L02BA03', 'HMS2090N22', 'HMS3260G10', 'HMS3712A06', '(7R,8R,9S,13S,14S,17S)-13-methyl-7-(9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', 'Tox21_110939', 'Tox21_202604', 'Tox21_303656', 'Tox21_500114', 'BDBM50169743', 'HB2501', 'HY-13636R', 'AKOS015895669', 'Tox21_110939_1', 'AC-4693', 'BCP9000707', 'CCG-220082', 'CCG-221418', 'CS-1267', 'DB00947', 'LP00114', 'NSC-719276', 'SDCCGSBI-0633685.P001', 'ICI 182 780', 'ICI 182,789', 'NCGC00164789-02', 'NCGC00164789-04', 'NCGC00257357-01', 'NCGC00260152-01', 'NCGC00260799-01', 'NCGC00386134-10', '(7R,8S,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl) nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', 'AS-13024', 'BI167222', 'HY-13636', 'SMR001456109', 'BCP0726000227', 'CS-0694849', 'F1144', 'NS00004276', 'S1191', 'Fulvestrant, Vetec(TM) reagent grade, >98%', 'D01161', 'EN300-120628', 'AB01273957-01', 'AB01273957-02', 'AB01273957-03', 'AB01273957_04', 'J-005680', 'Q5508491', 'BRD-A85667082-001-12-7', 'Fulvestrant, European Pharmacopoeia (EP) Reference Standard', 'Fulvestrant, United States Pharmacopeia (USP) Reference Standard', 'Fulvestrant for system suitability, European Pharmacopoeia (EP) Reference Standard', '(13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(1S,3aS,3bR,4R,9bS,11aS)-11a-methyl-4-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol', '(7a,17b)-7-[9-[(4,4,5,5,5pentafluoropentyl)Sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol', '(7R,13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(7R,8R,9S,13S,14S,17S)-13-methyl-7-(9-(4,4,5,5,5-pentafluoropentyldihydrosulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(7R,8R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '(7R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol', '13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pentane-1-sulfinyl)-nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '13-Methyl-7-[9-(4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol', '7.ALPHA.-(9-(4,4,5,5,5-PENTAFLUOROPENTYLSULPHINYL)NONYL)ESTRA-1,3,5(10)-TRIENE-3,17.BETA.-DIOL', '7a-(9-((4,4,5,5,5,-Pentafluoropentyl)sulphinyl)nonyl)-estra-1,3,5(10)-triene-3,17b-diol', '7alpha,17beta-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol', '7alpha-(9-(4,4,5,5,5-PENTAFLUOROPENTYLSULPHINYL)NONYL)ESTRA-1,3,5(10)-TRIENE-3,17beta-DIOL', '7alpha-[9-(4,4,5,5,5-pentafluoro-pentylsulfinyl)nonyl]estra-1,3,5(10)-triene-3,17beta-diol', 'ESTRA-1,3,5(10)-TRIENE-3,17-DIOL, 7-(9-((4,4,5,5,5-PENTAFLUOROPENTYL)SULFINYL)NONYL)-, (7.ALPHA.,17.BETA.)-', 'Estra-1,5(10)-triene-3,17-diol, 7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (7.alpha.,17.beta.)-', 'Fulvestrant', 'Fulvestrant', '129453-61-8']	606.316607	8.110770000000006	both	mcedrug	pluskal_fda_drugs_5005_K19_id
UQLLWWBDSUHNEB-CZUORRHYSA-N	UQLLWWBDSUHNEB	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1	cephapirin	['cephapirin', 'Cefapirin', 'Cephapirine', 'Cefaprin', '21593-23-7', 'Cefadyl', 'Cefapirina', 'Cefapirine', 'Cefapirinum', 'CEPR', 'Cefapirine [INN-French]', 'Cefapirinum [INN-Latin]', 'Cefapirina [INN-Spanish]', 'CHEBI:554446', 'Cefatrexyl', 'Ambrocef', 'Cefatrex', '7-(2-(4-Pyridylthio)acetamido)cephalosporanic acid', 'HSDB 3215', '89B59H32VN', 'EINECS 244-466-5', 'BRN 1095157', 'UNII-89B59H32VN', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-(((4-pyridinylthio)acetyl)amino)-, (6R-trans)-', 'DTXSID9022784', 'Cefa', 'Cefaprin sodium', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(pyridin-4-ylthio)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-(Hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamidol-5-thia-1-azabicyclo(4.2.0)oct-2-en-2carbonsaeure acetat', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-, acetate (ester)', 'Cephalosporanic acid, 7-(2-(4-pyridylthio)acetamido)-', 'Cefapirine (INN-French)', 'Cefapirinum (INN-Latin)', 'Cefapirina (INN-Spanish)', 'Cefapirin [INN:BAN]', 'ANTIBIOTIC BL-P1322', 'Cefapirin (BAN)', 'Metricure (TN)', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(HYDROXYMETHYL)-8-OXO-7-(2-(4-PYRIDYLTHIO)ACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE ACETATE (ESTER)', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-acetoxymethyl-7-[(pyridin-4-ylsulfanyl)acetamido]-3,4-didehydrocepham-4-carboxylic acid', 'NSC179171', '24356-60-3', 'Cefa-Lak', 'Cefa -ak', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(((pyridin-4-ylsulfanyl)acetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-3-acetoxymethyl-7-((pyridin-4-ylsulfanyl)acetamido)-3,4-didehydrocepham-4-carboxylic acid', 'Spectrum_000112', 'CEFAPIRIN [INN]', 'CEPHAPIRIN [MI]', 'CEFAPIRIN [HSDB]', 'Prestwick0_000851', 'Prestwick1_000851', 'Prestwick2_000851', 'Spectrum2_000103', 'Spectrum3_000333', 'Spectrum4_000270', 'Spectrum5_000671', 'CEPHAPIRIN [VANDF]', 'Epitope ID:116226', 'CEFAPIRIN [WHO-DD]', 'SCHEMBL3205', 'CHEMBL1599', 'Lopac0_000279', 'BSPBio_001965', 'KBioGR_000740', 'KBioSS_000552', 'DivK1c_000042', 'SPBio_000086', 'SPBio_002782', 'DTXCID602784', 'GTPL12191', 'KBio1_000042', 'KBio2_000552', 'KBio2_003120', 'KBio2_005688', 'KBio3_001185', 'NINDS_000042', 'UQLLWWBDSUHNEB-CZUORRHYSA-N', 'HY-A0153', 'BDBM50370592', 'AKOS015896499', 'DB01139', 'IDI1_000042', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylthio)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SBI-0050267.P004', 'CS-0017478', 'NS00084098', 'C06896', 'D07636', 'EN300-25916814', 'Q549803', 'J-014163', '7-(alpha-(4-PYRIDYLTHIO)ACETAMIDO)CEPHALOSPORANIC ACID', '7-(.ALPHA.-(4-PYRIDYLTHIO)ACETAMIDO)CEPHALOSPORANIC ACID', '(6R, 7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(pyridin-4-ylthio)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(4-pyridylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-, (6R,7R)-', 'Cephapirin (sodium)', 'cephapirin', 'Cephapirin (sodium)', '24356-60-3']	423.055877	0.367390000000001	positive	mcedrug	pluskal_fda_drugs_5005_K19_id
LMJSLTNSBFUCMU-UHFFFAOYSA-N	LMJSLTNSBFUCMU	NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1	NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1	trichlormethiazide	['trichlormethiazide', '133-67-5', 'Trichloromethiazide', 'Metahydrin', 'Naqua', 'Trichlormetazid', 'Achletin', 'Trichlormethiazid', 'Diu-Hydrin', 'Chlopolidine', 'Diurazida', 'Intromene', 'Schebitran', 'Triflumen', 'Aponorin', 'Cretonin', 'Diurese', 'Diuroral', 'Esmarin', 'Fluitran', 'Gangesol', 'Hydrotrichlorothiazide', 'Isestran', 'Flutra', 'Nakva', 'Triclordiuride', 'Anistadin', 'Carvacron', 'Kubacron', 'Tachionin', 'Tolcasone', 'Eurinol', 'Triclormetiazide', 'Trichloromethiadiazide', 'Trichlormas', 'Trichlordiuride', 'Triclormetiazida', 'Ciba 7057-Su', 'Salurin (wadel)', 'Trichlormethiazidum', '3-Dichloromethylhydrochlorothiazide', 'BRN 0629145', 'NSC 61560', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(dichloromethyl)-3,4-dihydro-, 1,1-dioxide', 'Trichlormethiazidum [INN-Latin]', 'HSDB 3406', 'EINECS 205-118-8', 'UNII-Q58C92TUN0', 'NSC-61560', '3-Dichloromethyl-6-chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', 'CHEBI:9683', 'Q58C92TUN0', '6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide', 'Triclormetiazida [INN-Spanish]', 'DTXSID7023699', '3-Dichloromethyl-6-chloro-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxide', '6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide', '6-Chloro-3-(dichloromethyl)3,4-dihydro-7-sulfamyl-1,2,4-benzothiadiazine-1,1-dioxide', '3-Dichloromethyl-6-chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine1,1-dioxide', '6-Chloro-3-dichloromethyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine1,1-dioxide', 'MLS000028705', 'DTXCID803699', '6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'Trichlormethiazide [USP:INN:JAN]', 'NSC61560', 'Naquasone', 'SMR000058712', 'NAQUIVAL COMPONENT TRICHLORMETHIAZIDE', 'METATENSIN COMPONENT TRICHLORMETHIAZIDE', 'TRICHLORMETHIAZIDE COMPONENT OF NAQUIVAL', 'Triclormetiazide [DCIT]', 'TRICHLORMETHIAZIDE COMPONENT OF METATENSIN', '6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide', 'Triclormetiazide [Italian]', 'Triclormetiazida (INN-Spanish)', 'Trichlormethiazidum (INN-Latin)', 'TRICHLORMETHIAZIDE (MART.)', 'TRICHLORMETHIAZIDE [MART.]', 'TRICHLORMETHIAZIDE (USP-RS)', 'Trichlormethiazide (USP:INN:JAN)', 'TRICHLORMETHIAZIDE [USP-RS]', '(+/-)-6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE', '2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE, 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-, 1,1-DIOXIDE, (+/-)-', 'TRICHLORMETHIAZIDE (USP MONOGRAPH)', 'TRICHLORMETHIAZIDE [USP MONOGRAPH]', 'Naqua (TN)', 'trichloromethiazide, 6', 'SR-01000000284', 'NCGC00016398-01', 'CAS-133-67-5', 'Prestwick_1020', 'Spectrum_000520', 'Opera_ID_1588', 'Prestwick0_000825', 'Prestwick1_000825', 'Prestwick2_000825', 'Prestwick3_000825', 'Spectrum2_000948', 'Spectrum3_001373', 'Spectrum4_000367', 'Spectrum5_001074', '3-(Dichloromethyl)-6-chloro-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', '6-Chloro-3-dichloromethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide', 'CHEMBL1054', 'NCIOpen2_007750', 'Trichlormethiazide, >=98%', 'SCHEMBL25492', 'BSPBio_000749', 'BSPBio_002926', 'KBioGR_000833', 'KBioSS_001000', 'Trichlormethiazide (Achletin)', '(+-)-6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', 'MLS001076545', 'DivK1c_000366', 'SPECTRUM1500590', 'SPBio_000916', 'SPBio_002670', 'TRICHLORMETHIAZIDE [MI]', 'BPBio1_000825', 'GTPL7314', 'TRICHLORMETHIAZIDE [INN]', 'TRICHLORMETHIAZIDE [JAN]', 'BDBM26998', 'HMS501C08', 'KBio1_000366', 'KBio2_001000', 'KBio2_003568', 'KBio2_006136', 'KBio3_002146', 'TRICHLORMETHIAZIDE [HSDB]', 'C03AA06', 'TRICHLORMETHIAZIDE [VANDF]', 'NINDS_000366', 'HMS1570F11', 'HMS1921G13', 'HMS2090G08', 'HMS2092O19', 'HMS2097F11', 'HMS2235K21', 'HMS3371B09', 'HMS3655I17', 'HMS3714F11', 'Pharmakon1600-01500590', 'TRICHLORMETHIAZIDE [WHO-DD]', 'HY-B0235', 'Tox21_110421', 'MFCD00057315', 'NSC757368', 's1667', 'Trichlormethiazide (JP17/USP/INN)', 'AKOS024374993', 'Tox21_110421_1', 'CCG-212834', 'DB01021', 'NSC-757368', 'TRICHLORMETHIAZIDE [GREEN BOOK]', '6-Chloro-3-(dichloromethyl)3,4-dihydro-7-sulfamoyl-1,2,4-benzothiadiazine-1,1-dioxide', '6-chloro-3-dichloromethyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide', 'IDI1_000366', 'TRICHLORMETHIAZIDE [ORANGE BOOK]', 'NCGC00018302-02', 'NCGC00018302-03', 'NCGC00018302-04', 'NCGC00018302-07', 'NCGC00018302-08', 'NCGC00089756-02', 'NCGC00089756-03', '1ST10693', '2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(dichloromethyl)-3,4-dihydro-, 1,1-dioxide, (+-)-', 'AS-56976', 'SBI-0051544.P002', 'WLN: T66 BSWM EM DHJ DYGG HG ISZW', 'AB00052117', 'NS00009500', 'SW197095-3', 'T1318', 'Trichlormethiazide Metahydrin Naqua Trichlorex', 'C07767', 'C72338', 'D00658', 'AB00052117-15', 'AB00052117_16', 'AB00052117_17', 'A908323', 'Q-201860', 'Q2072745', 'SR-01000000284-2', 'SR-01000000284-4', 'BRD-A28940325-001-05-9', 'BRD-A28940325-001-15-8', 'Z1562203528', '6-Chloro-3-(dichloromethyl)3,2,4-benzothiadiazine-1,1-dioxide', 'Trichlormethiazide, United States Pharmacopeia (USP) Reference Standard', '3-(Dichloromethyl)-6-chloro-7-sulfamoyl-3,2,4-benzothiadiazine 1,1-dioxide', '3-(Dichloromethyl)-6-chloro-7-sulfamoyl-3,2,4-benzothiadiazine-1,1-dioxide', '6-Chloro-3-(dichloromethyl)-3,2,4-benzothiadiazine-7-sulfonamide1,1-dioxide', '6-chloro-3-(dichloromethyl)-3,4-dihydro-2h-1,2,4-benzothiadiazine-7-sulfonamid', '6-Chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-thiadiazine-7-sulfonamide 1,1-dioxide', '(3RS)-6-Chloro-3-dichloromethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide', '2H-1,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(dichloromethyl)-3,4-dihydro-, 1,1-dioxide', '6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1??,2,4-benzothiadiazine-7-sulfonamide', '6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZO THIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE', 'trichlormethiazide', 'Trichlormethiazide', '133-67-5']	378.902181	0.2243700000000007	negative	mcedrug	pluskal_fda_drugs_5005_K19_id
REQCZEXYDRLIBE-UHFFFAOYSA-N	REQCZEXYDRLIBE	CCN(CC)CCNC(=O)c1ccc(N)cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	PROCAINAMIDE	['PROCAINAMIDE', '51-06-9', 'Novocainamide', 'Biocoryl', '4-amino-N-(2-diethylaminoethyl)benzamide', 'Procaine amide', 'Novocainamid', 'Novocamid', '4-Amino-N-[2-(diethylamino)ethyl]benzamide', 'Novocaine amide', 'Pronestyl', 'Procamide', 'Procainamidum', 'Procainamida', 'Procapan (free base)', 'Procan', 'p-Aminobenzoic diethylaminoethylamide', 'p-Amino-N-(2-diethylaminoethyl)benzamide', 'Procainamidum [INN-Latin]', 'Procainamida [INN-Spanish]', 'NSC 27461', '4-Amino-N-(2-(diethylamino)ethyl)benzamide', 'CHEBI:8428', 'Benzamide, 4-amino-N-(2-(diethylamino)ethyl)-', 'HSDB 3170', 'Sp 100 (pharmaceutical)', 'EINECS 200-078-8', 'UNII-L39WTC366D', 'NSC-27461', '2-Diethylaminoethylamid kyseliny p-aminobenzoove', 'BRN 2214285', 'Procainamide (INN)', 'L39WTC366D', 'DTXSID7023512', 'Benzamide, p-amino-N-(2-(diethylamino)ethyl)-', 'Benzamide, 4-amino-N-[2-(diethylamino)ethyl]-', '4-amino-N-(2-diethylaminoethyl) benzamide', 'DTXCID403512', 'Benzamide, p-amino-N-[2-(diethylamino)ethyl]-', '4-14-00-01154 (Beilstein Handbook Reference)', 'NCGC00015859-07', 'Rhythmin', 'PROCAINAMIDE [INN]', 'Procainamidum (INN-Latin)', 'Procainamida (INN-Spanish)', 'Procanbid; SP 100; SP 100 (pharmaceutical)', 'Procainamide [INN:BAN]', 'N-(2-(DIETHYLAMINO)ETHYL)-4-AMINOBENZAMIDE', 'Amide, Procaine', 'CAS-51-06-9', 'NSC27461', 'CAS-614-39-1', '2-Diethylaminoethylamid kyseliny p-aminobenzoove [Czech]', 'Spectrum_000836', 'Maybridge1_004389', 'Prestwick0_000337', 'Prestwick1_000337', 'Prestwick2_000337', 'Prestwick3_000337', 'Spectrum2_001295', 'Spectrum3_000555', 'Spectrum4_000487', 'Spectrum5_000986', 'Lopac-P-9391', 'CHEMBL640', 'Epitope ID:135397', 'PROCAINAMIDE [HSDB]', 'Cambridge id 5144127', 'PROCAINAMIDE [VANDF]', 'Lopac0_000995', 'SCHEMBL15914', 'BSPBio_000373', 'BSPBio_001463', 'BSPBio_002229', 'CBDivE_003757', 'KBioGR_000183', 'KBioGR_000973', 'KBioSS_000183', 'KBioSS_001316', 'cid_66068', 'BIDD:GT0579', 'DivK1c_000931', 'PROCAINAMIDE [WHO-DD]', 'SPBio_001329', 'SPBio_002294', 'WLN: ZR DVM2N2&2', 'BPBio1_000411', 'GTPL4811', 'BDBM39344', 'HMS553P13', 'HY-A0084A', 'KBio1_000931', 'KBio2_000183', 'KBio2_001316', 'KBio2_002751', 'KBio2_003884', 'KBio2_005319', 'KBio2_006452', 'KBio3_000365', 'KBio3_000366', 'KBio3_001729', 'C01BA02', 'NINDS_000931', 'Bio1_000391', 'Bio1_000880', 'Bio1_001369', 'Bio2_000183', 'Bio2_000663', 'HMS1361J05', 'HMS1791J05', 'HMS1989J05', 'HMS2089E13', 'HMS3402J05', 'Tox21_110246', 'MFCD00066880', 'AKOS000271131', 'Tox21_110246_1', '1ST9084', '4-Amino-N-(diethylaminoethyl)benzamide', 'CCG-205075', 'CS-W009100', 'DB01035', 'FS-5697', 'SDCCGSBI-0050968.P005', 'IDI1_000931', 'IDI1_033933', 'SMP1_000055', 'NCGC00015859-01', 'NCGC00015859-02', 'NCGC00015859-03', 'NCGC00015859-04', 'NCGC00015859-05', 'NCGC00015859-06', 'NCGC00015859-08', 'NCGC00015859-09', 'NCGC00015859-10', 'NCGC00015859-11', 'NCGC00015859-14', 'NCGC00015859-16', 'NCGC00015859-18', 'NCGC00015859-23', 'NCGC00024323-03', 'NCGC00024323-04', 'NCGC00024323-05', 'NCGC00024323-06', 'N-(2-Diethylaminoethyl) 4-aminobenzamide', 'SBI-0050968.P004', '4-amino-n-(2-diethylamino-ethyl)-benzamide', 'AB00053530', 'BB 0216450', 'NS00001509', 'EN300-33971', 'N1-[2-(diethylamino)ethyl]-4-aminobenzamide', '4-{N-[2-(diethylamino)ethyl]carbamoyl}aniline', '4-Amino-N-[2-(diethylamino)ethyl]benzamide #', 'C07401', 'C75392', 'D08421', 'AB00053530-13', 'AB00053530-15', 'AB00053530_16', 'L001052', 'Q417597', 'BRD-K75089421-001-02-5', 'BRD-K75089421-003-04-7', 'BRD-K75089421-003-05-4', 'BRD-K75089421-003-15-3', 'F2173-1035', '4-azanyl-N-[2-(diethylamino)ethyl]benzamide;hydrochloride', 'PROCAINAMIDE', 'Procainamide', '51-06-9']	235.168462	0.9050800000000004	positive	mcedrug	pluskal_fda_drugs_5005_K19_id
BGDKAVGWHJFAGW-UHFFFAOYSA-N	BGDKAVGWHJFAGW	CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1	CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1	tropicamide	['tropicamide', '1508-75-4', 'Mydriacyl', 'Bistropamide', 'Mydriaticum', 'Visumidriatic', 'Tropicacyl', 'Epitromina', 'Tropicamidum', 'N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide', 'Tropikamid', 'Tropimil', 'Ro 1-7683', 'Tropicamida', 'Tropicamid', 'N-Ethyl-2-phenyl-N-(4-pyridylmethyl)hydracrylamide', 'Tropicamidum [INN-Latin]', 'Tropicamida [INN-Spanish]', 'N-Ethyl-N-(4-pyridylmethyl)tropamid', 'N-Ethyl-N-(4-pyridylmethyl)tropamide', 'UNII-N0A3Z5XTC6', 'EINECS 216-140-2', 'N0A3Z5XTC6', 'NSC-757372', 'BRN 0285563', 'Mydriafair', 'DTXSID8045220', 'N-Ethyl-alpha-(hydroxymethyl)-N-(4-pyridinylmethyl)benzeneacetamide', 'Benzeneacetamide, N-ethyl-alpha-(hydroxymethyl)-N-(4-pyridinylmethyl)-', 'Minims tropicamide', 'Mydrum', 'Hydracrylamide, N-ethyl-2-phenyl-N-(4-pyridylmethyl)-', 'RO-1-7683', 'DTXCID6025220', '5-22-09-00359 (Beilstein Handbook Reference)', 'PAREMYD COMPONENT TROPICAMIDE', 'MFCD00058580', 'NSC 757372', 'TROPICAMIDE COMPONENT OF PAREMYD', 'Tropicamide [USAN:USP:INN:BAN:JAN]', 'NCGC00016065-07', 'Opticyl', 'Tropicamidum (INN-Latin)', 'Benzeneacetamide, N-ethyl-.alpha.-(hydroxymethyl)-N-(4-pyridinylmethyl)-', 'Tropicamida (INN-Spanish)', 'TROPICAMIDE (MART.)', 'TROPICAMIDE [MART.]', 'TROPICAMIDE (USP-RS)', 'TROPICAMIDE [USP-RS]', 'TROPICAMIDE (EP MONOGRAPH)', 'TROPICAMIDE [EP MONOGRAPH]', 'TROPICAMIDE (USP MONOGRAPH)', 'TROPICAMIDE [USP MONOGRAPH]', '(+/-)-N-ETHYL-2-PHENYL-N-(4-PYRIDYLMETHYL)HYDRACRYLAMIDE', 'Tropicamide (USAN:USP:INN:BAN:JAN)', 'Mydriacyl (TN)', 'SMR000058523', 'SR-01000075351', 'l-Picamide', 'Tropicamide, solid', 'Prestwick_487', 'CAS-1508-75-4', 'component of Paremyd', '(+-)-N-Ethyl-2-phenyl-N-(4-pyridylmethyl)hydracrylamide', 'Spectrum_000584', 'TROPICAMIDE [MI]', 'Prestwick0_000228', 'Prestwick1_000228', 'Prestwick2_000228', 'Prestwick3_000228', 'Spectrum2_000936', 'Spectrum3_000655', 'Spectrum4_000377', 'Spectrum5_001585', 'TROPICAMIDE [INN]', 'TROPICAMIDE [JAN]', 'TROPICAMIDE [USAN]', 'T 9778', 'TROPICAMIDE [VANDF]', 'Lopac0_001223', 'SCHEMBL23975', 'BSPBio_000275', 'BSPBio_002289', 'KBioGR_000873', 'KBioSS_001064', 'TROPICAMIDE [WHO-DD]', 'TROPICAMIDE [WHO-IP]', 'MLS001306442', 'MLS002154240', 'DivK1c_000448', 'SPECTRUM1500599', 'SPBio_000872', 'SPBio_002196', 'BPBio1_000303', 'CHEBI:9757', 'GTPL7319', 'Tropicamide (JP17/USP/INN)', 'CHEMBL1200604', 'BDBM82371', 'HMS501G10', 'KBio1_000448', 'KBio2_001064', 'KBio2_003632', 'KBio2_006200', 'KBio3_001509', 'S01FA06', 'TROPICAMIDE [ORANGE BOOK]', 'NINDS_000448', 'HMS1568N17', 'HMS1921I09', 'HMS2089M05', 'HMS2092A18', 'HMS2095N17', 'HMS2235J15', 'HMS3259M18', 'HMS3263F08', 'HMS3267A13', 'HMS3373B07', 'HMS3411F14', 'HMS3651K04', 'HMS3675F14', 'HMS3712N17', 'HMS3742C05', 'HMS3884E16', 'Pharmakon1600-01500599', 'Tropicamide for peak identification', 'BCP13504', 'HY-B0321', 'NSC_5593', 'TROPICAMIDUM [WHO-IP LATIN]', 'Tox21_110297', 'Tox21_501223', 'AC-816', 'CCG-40076', 'MYDCOMBI COMPONENT TROPICAMIDE', 'NSC757372', 's1913', 'AKOS005664076', 'Tox21_110297_1', 'AM84467', 'DB00809', 'KS-5174', 'LP01223', 'NC00589', 'SDCCGSBI-0051190.P004', 'Benzeneacetamide, N-ethyl-alpha-(hydroxymethyl)-N-(4-pyridinylmethyl)-, (+-)-', 'IDI1_000448', 'SMP1_000304', 'TROPICAMIDE COMPONENT OF MYDCOMBI', 'NCGC00016065-03', 'NCGC00016065-04', 'NCGC00016065-05', 'NCGC00016065-06', 'NCGC00016065-08', 'NCGC00016065-09', 'NCGC00016065-11', 'NCGC00016065-22', 'NCGC00024866-02', 'NCGC00024866-03', 'NCGC00024866-04', 'NCGC00024866-05', 'NCGC00024866-06', 'NCGC00261908-01', 'CAS_1508-75-4', 'SBI-0051190.P003', 'AB00052120', 'EU-0101223', 'NS00005569', 'SW196691-3', 'T1470', 'C72868', 'D00397', 'Q29310', 'AB00052120-10', 'AB00052120_11', 'AB00052120_12', 'EN300-7357022', 'L001262', 'N-Ethyl-2-phenyl-N-(4-pyridylmethyl hydracrylamide', 'Q-201902', 'SR-01000075351-1', 'SR-01000075351-3', 'SR-01000075351-5', 'SR-01000075351-7', 'BRD-A79672927-001-05-8', 'BRD-A79672927-001-10-8', 'Tropicamide, European Pharmacopoeia (EP) Reference Standard', 'N-Ethyl-3-hydroxy-2-phenyl-N-(4-pyridinylmethyl)propanamide #', 'N-Ethyl-3-hydroxy-2-phenyl-N-[(pyridin-4-yl)methyl]propanamide', 'Tropicamide, United States Pharmacopeia (USP) Reference Standard', 'BENZENEACETAMIDE, N-ETHYL-.ALPHA.-(HYDROXYMETHYL)-N-(4-PYRIDINYLMETHYL)-, (+/-)-', 'Tropicamide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'tropicamide', 'Tropicamide', '1508-75-4']	284.152478	2.09678	positive	mcedrug	pluskal_fda_drugs_5005_K19_id
ULXXDDBFHOBEHA-CWDCEQMOSA-N	ULXXDDBFHOBEHA	CN(C)CC=CC(=O)Nc1c(OC2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1	Afatinib	['Afatinib', '439081-18-2', '850140-72-6', 'Tovok', 'BIBW2992', 'Tomtovok', 'BIBW 2992', 'BIBW-2992', 'Afatinib (BIBW2992)', '(S,E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'Afatinib, Free Base', 'afatinibum', 'BIBW2992 (Tovok)', 'Afatinib free base', '(E/Z)-Afatinib', 'NSC-750691', 'UNII-41UD74L59M', '(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'CHEBI:61390', '41UD74L59M', 'N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-Butenamide', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', 'CHEMBL1173655', 'DTXSID20893451', '850140-72-6 (free base)', 'NSC750691', '(2E)-N-(4-(3-chloro-4-fluoroanilino)-7-(((3S)-oxolan-3-yl)oxy)quinoxazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', '(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide', 'S1011', 'AFATINIB (MART.)', 'AFATINIB [MART.]', '(S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-, (2E)-', '(S,E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide.', '2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)-', 'Afatinib [USAN]', 'Afatinib [USAN:INN]', 'MFCD12407405', 'Afatinib- Bio-X', 'Afatinib E-Isomer', '(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((3S)-tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl)-amide', '(E)-4-Dimethylamino-but-2-enoic acid-[4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl]-amide', 'BIBW2992,Afatinib', 'Afatinib (USAN/INN)', 'AFATINIB [INN]', 'AFATINIB [MI]', 'AFATINIB [VANDF]', 'AFATINIB [WHO-DD]', 'MLS006010000', 'EX-A065A', 'GTPL5667', 'CHEBI:94698', 'EX-A065', 'L01XE13', 'ULXXDDBFHOBEHA-CWDCEQMOSA-N', 'BCPP000338', 'DTXCID301323466', 'BCP01779', 'BDBM50322823', 'HY-10261B', 'NSC799327', 'Afatinib(cis-trans isomerismtautomers)', 'AKOS015850681', 'AKOS015904219', 'AKOS025149636', 'BCP9000407', 'CCG-264776', 'DB08916', 'EX-8656', 'NSC-799327', 'NCGC00185000-01', '(2e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3s)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-2-butenamide', '(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide', '2-butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)- 6-quinazolinyl)-4-(dimethylamino)-, (2E)-', 'AC-26079', 'AC-27018', 'AM808098', 'AS-80916', 'BA164141', 'DS-14172', 'SMR004701084', 'CS-0020030', 'NS00077621', 'SW219248-1', 'A15572', 'D09724', 'AB01565886_02', 'EN300-6487482', 'EN300-19625328', 'SR-01000941576', 'J-500781', 'J-502300', 'Q4688818', 'SR-01000941576-1', 'BRD-K66175015-001-01-7', 'Z2568727518', '(E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6yl)-amide', '(R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', '(S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide', 'N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide', 'Afatinib (dimaleate)', '850140-73-7', 'Afatinib', 'Afatinib (dimaleate)', '850140-73-7']	485.162996	2.357240000000001	both	mcedrug	pluskal_fda_drugs_5005_K19_id
DPWPWRLQFGFJFI-UHFFFAOYSA-N	DPWPWRLQFGFJFI	C#CCN(C)Cc1ccccc1	C#CCN(C)Cc1ccccc1	pargyline	['pargyline', '555-57-7', 'N-Methyl-N-propargylbenzylamine', 'Pargylamine', 'Paragyline', 'N-benzyl-N-methylprop-2-yn-1-amine', 'Eudatin', 'Supirdyl', 'Pargylin', 'Eutonyl', 'N-Methyl-N-2-propynylbenzylamine', 'Benzyl-methyl-2-propinylamin', 'Benzenemethanamine, N-methyl-N-2-propynyl-', 'Benzylmethylpropargylamine', 'N-Benzyl-N-methyl-2-propynylamine', 'N-Methyl-N-benzylpropynylamine', 'Eutron', 'Methylbenzylpropynylamine', 'MO 911', 'N-Benzyl-N-methyl-2-propyn-1-amine', 'BENZYLAMINE, N-METHYL-N-2-PROPYNYL-', 'Pargyline (INN)', 'Pargyline [INN]', 'A 19120', 'benzyl(methyl)(prop-2-yn-1-yl)amine', 'CHEMBL673', '9MV14S8G3E', 'CHEBI:7930', 'N-methyl-N-(phenylmethyl)prop-2-yn-1-amine', 'Benzyl-methyl-prop-2-ynyl-amine', 'Pargilina', 'Pargylinum', 'Pargyline [INN:BAN]', 'Pargylinum [INN-Latin]', 'Pargilina [INN-Spanish]', 'Benzyl-methyl-2-propinylamin [Czech]', 'CCRIS 6740', 'Benzylmethylpropynylamine', 'NCGC00015841-02', 'CAS-306-07-0', 'EINECS 209-101-6', 'Lopac-P-8013', 'BRN 1938132', 'UNII-9MV14S8G3E', 'AI3-62058', 'Eutonyl (Salt/Mix)', 'Spectrum_000641', 'PARGYLINE [MI]', 'Prestwick0_000183', 'Prestwick1_000183', 'Prestwick2_000183', 'Prestwick3_000183', 'Spectrum2_001039', 'Spectrum3_000540', 'Spectrum4_000469', 'Spectrum5_001030', 'PARGYLINE [VANDF]', 'CBChromo1_000308', 'PARGYLINE [WHO-DD]', 'SCHEMBL2045', 'Lopac0_001022', 'BSPBio_000105', 'BSPBio_002159', 'KBioGR_000918', 'KBioSS_001121', '2-12-00-00548 (Beilstein Handbook Reference)', 'DivK1c_000053', 'SPBio_001257', 'SPBio_002026', 'BPBio1_000117', 'GTPL7262', 'DTXSID3023423', 'DPWPWRLQFGFJFI-UHFFFAOYSA-', 'HY-A0091A', 'KBio1_000053', 'KBio2_001121', 'KBio2_003689', 'KBio2_006257', 'KBio3_001659', 'NINDS_000053', 'HMS3604I04', 'N-benzyl-N-methyl-2-propinylamine', 'Pargyline hydrochloride (Salt/Mix)', 'BDBM50172756', 'MFCD00008576', '2-Propynylamine, N-benzyl-N-methyl-', 'N-Methyl-N-(2-propynyl)benzylamine-', 'AKOS009027469', 'N-benzyl-N-methyl-prop-2-yn-1-amine', 'N-Methyl-N-propargylbenzylamine, 97%', 'CCG-205102', 'CS-4685', 'DB01626', 'SDCCGSBI-0050995.P005', 'IDI1_000053', 'N-Benzyl-N-methyl-2-propyn-1-amine #', 'N-Methyl-N-(2-propyn-1-yl)benzylamine', 'NCGC00015841-01', 'NCGC00015841-03', 'NCGC00015841-04', 'NCGC00015841-05', 'NCGC00015841-06', 'NCGC00015841-07', 'NCGC00015841-18', 'NCGC00024240-03', 'AS-75650', 'SBI-0050995.P004', '1ST169387', 'AB00053516', 'M2618', 'NS00000467', 'C07414', 'D08453', 'EN300-120295', 'T72610', 'AB00053516_13', 'Q781329', 'W-105554', 'BRD-K83597974-003-05-7', 'Z103710848', 'InChI=1/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3', 'Pargyline (hydrochloride)', '306-07-0', 'pargyline', 'Pargyline (hydrochloride)', '306-07-0']	159.104799	1.69689	positive	mcedrug	pluskal_fda_drugs_5005_K19_id
HTNPEHXGEKVIHG-QCNRFFRDSA-N	HTNPEHXGEKVIHG	CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O	CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O	EIDD 2801	"['EIDD 2801', 'EIDD-2801', 'EIDD2801', 'molnupiravir', '2349386-89-4', '2492423-29-5', 'MK-4482', 'molnupiravirum', 'YA84KI1VEW', 'Eidd 1931-isopropyl ester', 'Molnupiravir [INN]', 'Molnupiravir [USAN]', 'Molnupiravir [WHO-DD]', 'UNII-YA84KI1VEW', ""N4-Hydroxycytidine, 5'-isopropyl ester"", 'EIDD-2801(Molnupiravir)', ""Uridine, 4-oxime, 5'-(2-methylpropanoate), (4Z)-"", '[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate', ""EIDD 1931 5'-isopropylester"", 'CHEBI:180653', 'EIDD-1931 ISOPROPYL ESTER', 'MK4482', ""N(4)-hydroxycytidine 5'-isopropylester"", ""beta-D-N4 Hydroxycytidine-5'-isopropyl ester"", ""beta-D-N(4)-hydroxycytidine-5'-isopropyl ester"", '((2R,3S,4R,5R)-3,4-Dihydroxy-5-((4Z)-4-(hydroxyimino)-2-oxo-3,4- dihydropyrimidin-1(2H)-yl)oxolan-2-yl)methyl 2-methylpropanoate', '((2R,3S,4R,5R)-3,4-Dihydroxy-5-(4-(hydroxyamino)-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', '((2R,3S,4R,5R)-3,4-Dihydroxy-5-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', ""N-hydroxy-5'-O-(2-methylpropanoyl)-3,4-dihydrocytidine"", 'Lagevrio', '((2R,3S,4R,5R)-3,4-dihydroxy-5-((E)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', '((2R,3S,4R,5R)-3,4-Dihydroxy-5-((Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', '[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-4-(hydroxyimino)-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate', '((2R,3S,4R,5R)-3,4-dihydroxy-5-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl 2-methylpropanoate', '{(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl 2-methylpropanoate', 'pro-EIDD-1931', 'MOLNUPIRAVIR [JAN]', 'CHEMBL4650320', 'SCHEMBL23762545', 'SCHEMBL26089644', 'GTPL10737', 'med.21724, Compound 182', 'BDBM429508', 'C13H19N3O7', 'DTXSID501028058', 'Molnupiravir [USAN:INN:WHO-DD]', 'BCP32744', 'EX-A3432', 'MFCD32663515', 's8969', 'WHO 11853', 'AKOS040758956', 'AT13078', 'MK 4482', 'AC-35171', 'AS-84465', 'TS-09789', 'SARS-CoV-2 antiviral agents: molnupiravir', '1ST178990', 'A936190', "".BETA.-D-N4 HYDROXYCYTIDINE-5'-ISOPROPYL ESTER"", ""EIDD 2801; EIDD2801; Uridine, 4-oxime, 5'-(2-methylpropanoate"", '((2R,3S,4R,5R)-3,4-dihydroxy-5-((4Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl)methyl 2-methylpropanoate', '((2r,3s,4r,5r)-3,4-dihydroxy-5-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidine-1(2h)-yl)tetrahydrofuran-2-yl)methyl isobutyrate', '2635324-86-4', 'EIDD 2801', 'Molnupiravir', '2492423-29-5']"	329.1223	-0.6179199999999998	both	mcedrug	pluskal_fda_drugs_5005_K19_id
GZSOSUNBTXMUFQ-YFAPSIMESA-N	GZSOSUNBTXMUFQ	COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1	COc1c(O)cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	diosmin	"['diosmin', '520-27-4', 'Barosmin', 'Diosimin', 'Venosmine', 'Diosmil', 'Flebosten', 'Diosmine', 'Daflon', 'Tovene', 'Ven-Detrex', 'Diovenor', 'Buchu Resin', 'Litosmil', 'Veno-V', 'flebosmil', 'Diosminum', 'Rioven', 'Diosmetin 7-O-rutinoside', 'Diosven', 'Flebaven', 'Flebavena', 'Hemerven', 'Insuven', 'Varinon', 'Dioven', 'Diosmetin-7-O-rutinoside', 'Diosmetin 7-rutinoside', 'UNII-7QM776WJ5N', 'Diosmin [INN]', '7QM776WJ5N', 'CCRIS 7915', 'CHEBI:4631', 'DTXSID4045892', 'EINECS 208-289-7', 'NSC-758417', ""3',5,7-trihydroxy-4'-methoxyflavone-7-rutinoside"", 'SE 4601', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', 'DTXCID2025892', ""3',5,7-Trihydroxy-4'-methoxyflavone 7-rutinoside"", 'Diosmin (INN)', 'MFCD00009772', 'NSC 758417', ""3',5,7-trihydroxy-4'-methoxyflavone 7-rhamnoglucoside"", ""3',5,7-Trihydroxy-4'-methoxyflavone-7-(6-O-(-deoxy-alpha-L-mannopyraonsyl)-beta-D-glucopyranoside"", '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', ""3',5-Dihydroxy-4'-methoxy-4-oxo-4H-chromen-7-ylrutosid"", 'DIOSMIN (MART.)', 'DIOSMIN [MART.]', 'DIOSMIN (USP-RS)', 'DIOSMIN [USP-RS]', 'Diosmin, analytical standard', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', '5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one', '5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((6-O-alpha-L-rhamnopyranosyl-beta-D-glycopyranosyl)oxy)-4-chromenon', 'DIOSMIN (EP MONOGRAPH)', 'DIOSMIN [EP MONOGRAPH]', ""3',5-Dihydroxy-4'-methoxy-4-oxo-4H-chromen-7-ylrutosid [IUPAC]"", 'Resin, Buchu', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', '7-((6-O-(6-Deoxy-ga-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one', 'CAS-520-27-4', 'Diosmin [INN:BAN]', 'Diosmin [INN-Spanish]', 'Diosmine [INN-French]', 'Diosminum [INN-Latin]', 'SR-01000799147', 'Diosmina', ""3',5-Dihydroxy-4'-methoxy-4-oxo-4H-chromen-7-ylrutosid (IUPAC)"", 'NCGC00095022-01', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', '4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', 'Daflon (TN)', 'Diosmin (8)', 'DIOSMINE [INCI]', 'DIOSMIN [DSC]', 'DIOSMIN [MI]', 'DIOSMIN [WHO-DD]', 'MLS001304032', 'SCHEMBL120870', 'CHEMBL231884', 'C05CA03', 'BDBM153267', 'GLXC-13353', 'HMS2233P16', 'HMS3713L08', 'Tox21_111392', 's2292', 'AKOS015969767', 'Tox21_111392_1', 'BCP9000612', 'CCG-208570', 'DB08995', 'SMP1_000183', 'NCGC00344564-01', '4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', 'AS-13224', 'BP-12422', 'SMR000718616', 'BCP0726000067', 'NS00005135', 'C10039', 'D07858', 'EN300-18388399', ""3',5,7-trihydroxy-4'-methoxy flavone-7-rutinoside"", 'Q2607865', 'SR-01000799147-4', 'SR-01000799147-5', 'SR-01000799147-6', 'Diosmin, European Pharmacopoeia (EP) Reference Standard', 'Diosmin, United States Pharmacopeia (USP) Reference Standard', 'Diosmin for system suitability, European Pharmacopoeia (EP) Reference Standard', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(O6-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)chromen-4-one', '5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', '5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE', '7-((6-O-(6-DEOXY-GA-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', 'diosmin', 'Diosmin', '520-27-4']"	608.17412	-2.847889999999998	both	mcedrug	pluskal_fda_drugs_5005_K20_id
ADEBPBSSDYVVLD-UHFFFAOYSA-N	ADEBPBSSDYVVLD	COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1	COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1	donepezil	['donepezil', '120014-06-4', 'Aricept', '2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one', 'donepezilo', 'Donaz', 'donepezilum', 'Domepezil', 'HSDB 7743', '2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one', 'UNII-8SSC91326P', '142057-79-2', 'CHEBI:53289', '8SSC91326P', 'CHEMBL502', 'D-797', 'DTXSID8048317', 'Donepezil (INN)', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-', 'D797', 'DONEPEZIL [INN]', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-', '2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1h-inden-1-one', 'Donepezil [INN:BAN]', '(+/-)-2-((1-BENZYL-4-PIPERIDYL)METHYL)-5,6-DIMETHOXY-1-INDANONE', '(RS)-2-[(1-BENZYL-4-PIPERIDYL)METHYL]-5,6-DIMETHOXYINDAN-1-ONE', '1H-Inden-1-one,2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-,(2S)-', '2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-1h-inden-1-one', '5,6-DIMETHOXY-2-((1-(PHENYLMETHYL)-4-PIPERIDINYL)METHYL)-2,3-DIHYDRO-1H-INDEN-1-ONE', 'NSC 737535', 'NSC 758882', '142057-80-5', 'NCGC00167537-01', '(S)-E2020 (free base)', '2-((1-benzyl-4-piperidyl)methyl)-5,6-dimethoxy-2,3-dihydroinden-1-one', 'donepezil hydrochlorid', 'Donaz (TN)', 'Spectrum_001664', 'DONEPEZIL [JAN]', 'DONEPEZIL [MI]', 'DONEPEZIL [HSDB]', 'Spectrum5_001662', 'DONEPEZIL [VANDF]', 'DONEPEZIL [WHO-DD]', 'SCHEMBL2149', 'Oprea1_188452', 'KBioSS_002144', 'BDBM8960', 'GTPL6599', 'SCHEMBL8265876', 'DTXCID0028292', 'KBio2_002144', 'KBio2_004712', 'KBio2_007280', 'AMY8939', 'N06DA02', 'CHEBI:145499', 'BCPP000253', 'HMS3886M11', 'BCP07590', 'MFCD00912833', 's5073', 'AKOS000277311', 'AKOS016842349', 'AC-6969', 'BCP9000622', 'CCG-268401', 'DB00843', 'MRF-0000323', 'HY-14566', 'SBI-0206789.P001', 'FT-0601545', 'NS00008580', 'D07869', 'EN300-267872', 'AB00640013-07', 'AB00640013-08', 'AB00640013_09', 'AB00640013_10', 'Q415081', 'Q-100098', 'BRD-A49160188-003-04-4', 'Z1741977105', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one', '(+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-indan-1-one', '2-[(1-benzyl-4-piperidyl)methyl]- 5,6-dimethoxy-2,3-dihydroinden-1-one', '2,3-dihydro-5,6-dimethoxy-2 [[1-(phenyl methyl)-4-piperidinyl]methyl]-1H-inden-1-one', '2,3-dihydro-5,6-dimethoxy-2[[1-(phenyl methyl)-4-piperidinyl]methyl]-1H-inden-1-one', '5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one', 'Donepezil; 2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one; 1-Benzyl-4-[(5,6-dimethoxy-1-oxoindan-2-yl)methyl]piperidine; (+/-)-E 2020', 'Donepezil hydrochloride', '120011-70-3', 'Donepezil HCl', 'BNAG', '110119-84-1', '2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrochloride', 'Aricept ODT', 'E-2020', 'E2020', 'E 2020', 'E 2020 (pharmaceutical)', 'ADLARITY', 'Donepezil (Hydrochloride)', 'Donepezil, HCl', 'UNII-3O2T2PJ89D', 'NSC-737535', 'NSC-758882', '3O2T2PJ89D', '2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one hydrochloride', 'DTXSID0046698', 'CHEMBL1678', 'CHEBI:4696', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-, hydrochloride (1:1)', 'DTXCID8026698', '1-Benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hcl', 'Donepezil hydrochloride [USAN:USP]', '120011-70-3 (HCl)', '(+-)-2-((1-Benzyl-4-piperidyl)methyl)-5,6-dimethoxy-1-indanone hydrochloride', 'E2020;E-2020', 'NAMZARIC COMPONENT DONEPEZIL HYDROCHLORIDE', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-, hydrochloride', 'DONEPEZIL HYDROCHLORIDE COMPONENT OF NAMZARIC', 'Eranz', 'Donepezil hydrochloride (USAN:USP)', '2-(1-Benzyl-4-piperidylmethyl)-5,6-dimethoxy-1-indanone Hydrochloride', '2-(1-Benzyl-piperidin-4-ylmethyl)-5,6-dimethoxy-indan-1-one hydrochloride', 'DONEPEZIL HYDROCHLORIDE (MART.)', 'DONEPEZIL HYDROCHLORIDE [MART.]', '2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrochloride', 'DONEPEZIL HYDROCHLORIDE (USP-RS)', 'DONEPEZIL HYDROCHLORIDE [USP-RS]', 'SMR000449292', 'CAS-120011-70-3', 'Donepezil hydrochloride [USAN]', 'DONEPEZIL HYDROCHLORIDE (EP MONOGRAPH)', 'DONEPEZIL HYDROCHLORIDE [EP MONOGRAPH]', 'DONEPEZIL HYDROCHLORIDE (USP MONOGRAPH)', 'DONEPEZIL HYDROCHLORIDE [USP MONOGRAPH]', 'C24H29NO3.HCl', 'Memorit', 'Memac', 'Aricept Evess', 'AriceptODT', 'Donepezil,HCl', 'Aricept D', '1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-, hydrochloride', 'Donepezil Hydrochloride; 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-, hydrochloride (9CI); Aricept; Aricept D; BNAG; E 2020', 'Aricept (TN)', 'Donepezil hydrochloride?', 'Donepezil Hyrochloride5mg', 'Donepezil HCl (Aricept)', 'Donepezil HCl - Bio-X', 'Donepezil Hydrochloride10mg', 'Donepezil Hydrochloride5 mg', 'SCHEMBL1815', 'Donepezil hydrochloride,(S)', 'MLS000758276', 'MLS001401387', 'donepezil hydrochloride hydrate', 'XWAIAVWHZJNZQQ-UHFFFAOYSA-N', 'Pharmakon1600-01504403', 'AMY40527', 'BCP02205', 'BCP24884', 'HY-B0034', 'DONEPEZIL HYDROCHLORIDE [MI]', 'Tox21_112534', 'AC-913', 'Donepezil hydrochloride (JP17/USP)', 'DONEPEZIL HYDROCHLORIDE [JAN]', 'HB2083', 'MFCD00881312', 'NSC737535', 'NSC758882', 's2462', '(R)(+) Dichlorophenyl amino alcohol', '1-benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hydrochloride', 'AKOS000277343', 'AKOS016340656', 'Tox21_112534_1', 'CCG-101043', 'CCG-213309', 'CS-0863', 'DONEPEZIL HYDROCHLORIDE [VANDF]', 'KS-1051', 'NC00293', 'DONEPEZIL HYDROCHLORIDE [WHO-DD]', 'NCGC00167537-02', 'BD164380', 'D4099', 'DONEPEZIL HYDROCHLORIDE [ORANGE BOOK]', 'D00670', 'E-2022', 'EN300-269733', 'A804411', 'Donepezil hydrochloride monohydrate, >=98% (HPLC)', 'Q-100096', 'Q-201040', 'Q27106438', '884740-09-4 (.H2O)', 'Donepezil Hydrochloride 1.0 mg/ml in Methanol (as free base)', '(+/-)-2-((1-BENZYL-4-PIPERIDYL)METHYL)-5,6-DIMETHOXY-1-INDANONE HYDROCHLORIDE', '2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methyl)-1h-inden-1-one hcl', '2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]-1H-inden-1-one', 'rac-2-((1-benzylpiperidin-4-yl)methyl)-5,6-dimethoxyindan-1-one hydrochloride', '(+-)-2,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one hydrochloride', '(2RS)-2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one  monohydrochloride', 'rac-1-benzyl-4-((5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl)piperidinium chloride', 'donepezil', 'Donepezil (Hydrochloride)', '120011-70-3']	379.214744	3.2721500000000017	positive	mcedrug	pluskal_fda_drugs_5005_K20_id
JFPVXVDWJQMJEE-IZRZKJBUSA-N	JFPVXVDWJQMJEE	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	cefuroxime	['cefuroxime', 'Cephuroxime', 'Cefuroxim', 'Cefuroximo', 'Cefuroximum', 'Sharox', '55268-75-2', 'Zinacef Danmark', 'Biofuroksym', 'Cefuril', 'Zinacef', 'Cefuroxime Acid', 'Cefuroximum [INN-Latin]', 'Cefuroximo [INN-Spanish]', 'Cefuroxima', 'UNII-O1R9FJ93ED', 'EINECS 259-560-1', 'O1R9FJ93ED', 'BRN 5783190', 'CHEBI:3515', 'DTXSID5022774', 'Kefurox', '(6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-((2-furanyl(methoxyimino)acetyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-', 'Cefuroximum (INN-Latin)', 'Cefuroximo (INN-Spanish)', 'CEFUROXIME (MART.)', 'CEFUROXIME [MART.]', 'CEFUROXIME (USP IMPURITY)', 'CEFUROXIME [USP IMPURITY]', '(6r,7r)-3-[(Carbamoyloxy)methyl]-7-{[(2z)-2-(Furan-2-Yl)-2-(Methoxyimino)acetyl]amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]oct-2-Ene-2-Carboxylic Acid', '(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefuroxime [USAN:INN:BAN]', 'CXM', 'DTXCID302774', 'cefurossima', 'Cefuroximine', 'Cefuroxime [USAN:BAN:INN]', '4kov', 'Cefuroxime (TN)', '(6R,7R)-3-((carbamoyloxy)methyl)-7-(((2Z)-2-furan-2-yl-2-(methoxyimino)acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '3-((carbamoyloxy)methyl)-7beta-((2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido)-3,4-didehydrocepham-4-carboxylic acid', '3-[(carbamoyloxy)methyl]-7beta-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-', 'CEFUROXIME [MI]', 'CEFUROXIME [INN]', 'Cefuroxime (USAN/INN)', 'Prestwick3_000720', 'CEFUROXIME [USAN]', 'CEFUROXIME [VANDF]', 'CEFUROXIME [WHO-DD]', 'CHEMBL1436', 'BSPBio_000939', '(6R,7R)-7-(2-(2-Furyl)glyoxylamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid 7(sup 2)-(Z)-(O-methyloxime) carbamate (ester)', 'BIDD:GT0619', 'BPBio1_001033', 'SCHEMBL1821942', 'HY-B1256A', 'S01AA27', '97232-97-8', 'BDBM50422689', 'MFCD00864889', 'AKOS015962849', 'AC-4539', 'DB01112', 'KS-5162', 'PD193945', 'CS-0013520', 'NS00008662', 'EN300-53016', 'C06894', 'Cefuroxime, VETRANAL(TM), analytical standard', 'D00262', 'CEFUROXIME AXETIL IMPURITY D [EP IMPURITY]', 'Cefuroxime, Antibiotic for Culture Media Use Only', 'W-105575', 'BRD-K02733959-236-02-8', 'BRD-K02733959-236-07-7', 'Q63409033', 'Z2382058334', '(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-[[(Aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-(2-furanyl)-2-(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic Acid', 'KEF', 'KOV', 'Cefuroxime (sodium)', '56238-63-2', 'cefuroxime', 'Cefuroxime (sodium)', '56238-63-2']	424.068884	-0.5907099999999987	negative	mcedrug	pluskal_fda_drugs_5005_K20_id
VZZJRYRQSPEMTK-CALCHBBNSA-N	VZZJRYRQSPEMTK	Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2CC(C)OC(C)C2)cc1	Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1	Erismodegib	"['Erismodegib', 'Sonidegib', '956697-53-3', 'LDE225', 'NVP-LDE225', 'Odomzo', 'LDE-225', 'NVP-LDE 225', 'LDE 225', 'Odomozo', 'LDE225 (NVP-LDE225,Erismodegib)', 'UNII-0RLU3VTK5M', '0RLU3VTK5M', 'Sonidegib (LDE-225)', 'NVP-LDE-225', 'erismodegib (deleted INN)', 'LDE225 Diphosphate', ""N-(6-((2S,6R)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", 'CHEBI:90863', 'DTXSID501009335', '956697-53-3 (free base)', 'N-(6-((cis-2,6-Dimethylmorpholin-4-yl)-3-pyridyl)-2-methyl-3-(4-(trifluoromethoxy)phenyl)benzamide', ""N-(6-((2R,6S)-2,6-Dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", ""(1,1'-BIPHENYL)-3-CARBOXAMIDE, N-(6-((2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL)-3-PYRIDINYL)-2-METHYL-4'-(TRIFLUOROMETHOXY)-, REL-"", ""N-(6-((2R,6S)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""n-(6-((2r,6s)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide"", ""N-(6-(cis-2,6-Dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""N-[6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide"", 'N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide', 'Sonidegib [USAN:INN]', 'Erismodegib [USAN:INN]', 'sonidegibum', 'Sonidegib phospate', ""N-(6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide"", ""rel-N-(6-((2R,6S)-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide"", ""rel-N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide"", 'LDE225 (NVP-LDE225; Erismodegib)', 'SONIDEGIB [INN]', 'SONIDEGIB [MI]', 'Sonidegib (USAN/INN)', 'SONIDEGIB [USAN]', 'SONIDEGIB [WHO-DD]', 'NVP-LDE225(Erismodegib)', 'Sonidegib (NVP-LDE225)', 'MLS006011198', 'SCHEMBL554455', 'Smoothened Antagonist LDE225', 'GTPL8199', 'CHEMBL2105737', 'EX-A409', 'L01XX48', 'LDE225(NVP-LDE225)', 'DTXCID101436164', 'BCP02275', 'BDBM50394562', 'HY-16582A', 'MFCD16038928', 'NSC761385', 'NSC761386', 's2151', 'AKOS015994541', 'BCP9001014', 'CCG-264935', 'CS-0904', 'DB09143', 'EE-0005', 'NSC-761385', 'NSC-761386', 'LDE225 (NVP-LDE225, Erismodegib)', 'NCGC00250382-01', 'NCGC00250382-05', 'NCGC00250382-07', ""(1,1'-Biphenyl)-3-carboxamide, N-(6-((2R,6S)-2,6-dimethyl-4-morpholinyl)-3-pyridinyl)-2- methyl-4'-(trifluoromethoxy)-, rel-"", ""[1,1'-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(t"", 'AC-32799', 'HY-10296', 'SMR004702967', 'NS00072903', 'SW218115-2', 'D10119', 'EN300-7362818', 'BRD-K19796430-001-01-5', 'Q22075856', 'Z2588040168', ""N-(6-((2R,6S)-2,6-Dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'- (trifluoromethoxy)biphenyl-3-carboxamide"", ""N-[6-[(2R,6S)-2,6-Dimethyl-4-morphlinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", ""rel-N-[6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide"", 'Erismodegib', 'Sonidegib', '956697-53-3']"	485.192626	4.108450000000002	both	mcedrug	pluskal_fda_drugs_5005_K20_id
QIQXTHQIDYTFRH-UHFFFAOYSA-N	QIQXTHQIDYTFRH	CCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCC(=O)O	stearic acid	['stearic acid', 'Octadecanoic acid', '57-11-4', 'n-Octadecanoic acid', 'Stearophanic acid', 'Cetylacetic acid', '1-Heptadecanecarboxylic acid', 'Pearl stearic', 'Stearex Beads', 'Octadecansaeure', 'Stearinsaeure', 'Vanicol', 'Hydrofol Acid 150', 'Century 1240', 'Glycon DP', 'Glycon TP', 'Industrene R', 'Stearate', 'Formula 300', 'Hydrofol 1895', 'Hystrene 7018', 'Hystrene 9718', 'Glycon S-80', 'Glycon S-90', 'octadecoic acid', 'Tegostearic 254', 'Tegostearic 255', 'Tegostearic 272', 'Hystrene 80', 'Humko Industrene R', 'Hydrofol acid 1655', 'Hydrofol acid 1855', 'Hystrene S-97', 'Hystrene T-70', 'Industrene 5016', 'Dar-chem 14', 'Emersol 120', 'Emersol 132', 'Hystrene 4516', 'Hystrene 5016', 'Groco 54', 'Groco 55', 'Groco 55L', 'Groco 58', 'Groco 59', 'Glycon S-70', 'Industrene 8718', 'Industrene 9018', 'Emersol 150', 'Kam 1000', 'Barolub FTA', 'FEMA No. 3035', 'Acidum stearinicul', 'C18:0', 'Caswell No. 801D', 'Oktadekansaeure', 'HY-Phi 1199', 'HY-Phi 1205', 'HY-Phi 1303', 'HY-Phi 1401', 'acide stearique', 'Kam 2000', 'Kam 3000', 'Steric acid', 'Century 1210', 'acide octadecanoique', 'Stearic acid, pure', 'PD 185', 'NAA 173', 'CCRIS 2305', 'Stearic acid 50', 'HSDB 2000', 'Emersol 153NF', 'Dervacid 3155', 'Purified stearic acid', 'Adeka sa 300', 'Century 1220', 'Century 1230', 'Emersol 6349', 'Hydrofol Acid 150 (VAN)', 'NSC 25956', 'Lunac S 40', 'Hydrofol Acid 1895', 'Prifac 2918', 'Promulsin', 'EPA Pesticide Chemical Code 079082', 'Vis-Plus', 'AI3-00909', 'UNII-4ELV7Z65AP', 'EINECS 200-313-4', 'n-Octadecylic acid', '4ELV7Z65AP', 'NSC-25956', 'Pristerene 4900', 'Hystrene S 97', 'Hystrene T 70', 'Stearic Acid Cherry', 'Edenor C18', 'Edenor ST 1', 'Sunfat 18S', 'BRN 0608585', 'Emersol 153', 'Selosol 920', 'Stearic acid (TN)', 'Hystrene 9718NF', 'Kortacid 1895', 'Lunac 30', 'CH3-[CH2]16-COOH', 'DTXSID8021642', 'Loxiol G 20', 'CHEBI:28842', 'Lunac S 20', 'Lunac S 30', 'Lunac S 90', 'Lunac S 90KC', 'Hystrene 9718NFFG', 'MFCD00002752', 'NSC-261168', 'CHEMBL46403', '17FA', 'DTXCID301642', 'EC 200-313-4', '4-02-00-01206 (Beilstein Handbook Reference)', 'NSC25956', 'FA 18:0', 'NCGC00091596-02', 'STEARIC ACID (II)', 'STEARIC ACID [II]', '400JB9103-88', 'A 1760', '68937-76-8', 'STEARIC ACID (MART.)', 'STEARIC ACID [MART.]', 'STEARIC ACID (USP-RS)', 'STEARIC ACID [USP-RS]', 'CH3-(CH2)16-COOH', 'Oktadekansaure', 'Stearicacid', 'Lunac', 'STEARIC ACID (EP MONOGRAPH)', 'STEARIC ACID [EP MONOGRAPH]', 'CAS-57-11-4', 'Isostearic acid EX', 'Haimaric MKH(R)', 'Prisorine 3501', 'Prisorine 3502', 'Prisorine 3508', 'Emersol 871', 'Emersol 875', 'Emery 875D', 'Emery 871', 'Unimac 5680', 'C-Lube 10', 'Stearic acid [JAN:NF]', 'octadecansaure', 'Stearinsaure', 'Stearophanate', 'Stearex', 'Tsubaki', 'n-Octadecanoate', 'Bassinic acid', 'Lactaric acid', 'Talgic acid', 'Doctor Plus', 'Edenor htict-n', '1hmr', '1hmt', '4fnn', 'Kiri stearic acid', 'Obeo Baby Bubble', 'Jinhwagwangsu Hair', 'Lunac YA', 'Palmitostearic acid', 'Stearic acid 70', 'Stearic acid, CP', 'Sterene 60b', 'Sterene 60r', 'EINECS 250-178-0', 'F 3 (lubricant)', 'Industrene 4518', 'Jinhwagwangsu Bubble', 'Nonsoul SK 1', 'Pristerene 4904', 'Pristerene 4910', 'Pristerene 4916', 'Pristerene 4963', 'Pristerene 4981', 'Pristerene 9429', 'Pristerene 9559', 'Pristerine 4989', 'CELOZOLE', 'fatty acid 18:0', 'Sterene 460', 'Industrene 5016K', 'Radiacid 0427', 'Edenor ST 20', 'Serfax MT 90', 'Stearic acid_ravikumar', 'Unister NAA 180', 'Century 1224', 'NORSOREX AP', 'Edenor HT-JG 60', 'Stearic acid (8CI)', 'Stearic acid, puriss.', 'Hyfac 410', 'Hyfac 420', 'Hyfac 421', 'Hyfac 422', 'Hystrene 7018 FG', 'Lunac S 50', 'Lunac S 98', 'Prifac 5905', '3v2p', '875D', '1-Heptadecanecarboxylate', 'Industrene 7018 FG', 'AFCO-Chem B 65', 'Heptadecanecarboxylic acid', 'Edenor C 18/98', 'Octadecanoic acid (9CI)', 'Stearic acid, >=98%', 'SCHEMBL659', 'Hystrene 9718 NF FG', 'bmse000485', 'STEARIC ACID [MI]', 'Emery 400 (Salt/Mix)', 'NEO-FAT 18S', 'STEARIC ACID [DSC]', 'STEARIC ACID [JAN]', 'Stearic acid (JP15/NF)', 'Stearic acid (JP17/NF)', 'Emersol 110 (Salt/Mix)', 'STEARIC ACID [FHFI]', 'STEARIC ACID [HSDB]', 'STEARIC ACID [INCI]', 'NOPCOCERA LU 6418', 'Stearic acid (reagent grade)', 'STEARIC ACID [VANDF]', 'WLN: QV17', 'STEARIC ACID [WHO-DD]', 'GTPL3377', 'WO 2', 'UNII-X33R8U0062', 'CELLBN FIRST CARE CLEANSER', 'NAA 180', 'Nonsoul SN 1 (*Sodium salt*)', 'SNA-2000 (*Sodium salt*)', 'Stearic acid, analytical standard', 'VLZ 200', 'S 30C', 'PURIFIED STEARIC ACID [NF]', 'Stearic acid, reagent grade, 95%', 'HY-B2219', 'ZENOL POWERFULX RECOVERYCREAM', 'Tox21_111154', 'Tox21_201887', 'Tox21_300562', 'BDBM50240485', 'LMFA01010018', 's5733', 'SA 200', 'Stearic acid, >=95%, FCC, FG', 'AKOS005716958', 'Tox21_111154_1', 'CCG-267314', 'DB03193', 'FA 1655', 'NSC 261168', 'X33R8U0062', 'NCGC00091596-01', 'NCGC00091596-03', 'NCGC00091596-04', 'NCGC00091596-05', 'NCGC00254456-01', 'NCGC00259436-01', 'E570', 'VS-03242', 'Stearic acid, puriss., >=98.5% (GC)', 'Stearic acid, SAJ first grade, >=90.0%', 'CS-0021598', 'G 270', 'NS00010335', 'S 300', 'S0163', 'EN300-19730', 'Stearic acid, SAJ special grade, >=95.0%', 'Stearic acid, Vetec(TM) reagent grade, 94%', 'C01530', 'D00119', 'EC 250-178-0', 'F70008', 'Stearic acid 50, tested according to Ph.Eur.', 'Q209685', 'SR-01000944717', 'STEARIC ACID (CONSTITUENT OF SAW PALMETTO)', 'Melting Point Standard 69-71C, analytical standard', 'SR-01000944717-1', 'Stearic acid, Grade I, >=98.5% (capillary GC)', 'Stearic acid, SAJ first grade, >=90.0%, powder', 'F0001-1489', 'STEARIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Stearic acid, certified reference material, TraceCERT(R)', 'Z104474964', 'CD7993EA-AD14-452A-A907-33376CC98790', 'Stearic acid, European Pharmacopoeia (EP) Reference Standard', 'Stearic acid, United States Pharmacopeia (USP) Reference Standard', 'Stearic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '18639-67-3', 'InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20', 'stearic acid', 'Stearic acid', '57-11-4']	284.27153	6.332500000000007	missing	mcedrug	pluskal_fda_drugs_5005_K20_id
JIVZKJJQOZQXQB-UHFFFAOYSA-N	JIVZKJJQOZQXQB	c1ccc(CC2=NCCN2)cc1	c1ccc(CC2=NCCN2)cc1	tolazoline	['tolazoline', '59-98-3', '2-Benzylimidazoline', '2-Benzyl-4,5-dihydro-1H-imidazole', 'Benzidazol', 'Benzazoline', '2-Benzyl-2-imidazoline', 'Benzolin', 'Imidalin', 'Olitensol', 'Prefaxil', 'Priscoline', 'Vasodilatan', 'Artonil', 'Kasimid', 'Lambril', 'Priscol', 'Vasimid', 'Vasodil', 'Benzylimidazoline', 'Phenylmethylimidazoline', 'Peripherine', 'Tolazolin', 'Divascol', 'Dilatol ASI', '2-Benzyl-4,5-imidazoline', 'Tolazolina', 'Tolazolinum', 'Ciba 3259', '1H-Imidazole, 4,5-dihydro-2-(phenylmethyl)-', '4,5-Dihydro-2-(phenylmethyl)-1H-imidazole', 'Benzolin (vasodilator)', '2-IMIDAZOLINE, 2-BENZYL-', 'NSC 35110', 'Tolazolinum [INN-Latin]', 'Tolazolina [INN-Spanish]', 'UNII-CHH9H12AQ3', 'C10H12N2', 'EINECS 200-448-9', 'CHH9H12AQ3', 'NSC-35110', 'Tolazoline (INN)', 'BRN 0128757', 'CHEBI:28502', 'Benzalolin', 'Imidaline; NSC35110', 'DTXSID3023683', 'Imidaline', '5-23-06-00488 (Beilstein Handbook Reference)', 'MFCD00005182', 'Benzolin (VAN)', 'TOLAZOLINE [INN]', 'Tolazolinum (INN-Latin)', 'Tolazolina (INN-Spanish)', 'Tolazoline [INN:BAN]', 'Benzolin (vasodilator) (VAN)', 'CAS-59-97-2', 'NCGC00016271-01', 'Tolazine [veterinary] (TN)', '2-benzyl-4,5-dihydro-1H-imidazole;hydrochloride', 'Tolazine (veterinary)', 'Spectrum_000731', 'TOLAZOLINE [MI]', '2-(phenylmethyl)-4,5-dihydro-1H-imidazole', 'Prestwick0_000060', 'Prestwick1_000060', 'Prestwick2_000060', 'Prestwick3_000060', 'Spectrum2_001204', 'Spectrum3_000594', 'Spectrum4_000357', 'Spectrum5_001788', 'TOLAZOLINE [VANDF]', 'CHEMBL770', '2-Benzylimidazoline, 99%', 'cid_6048', 'TOLAZOLINE [WHO-DD]', 'SCHEMBL34961', 'BSPBio_000219', 'BSPBio_002068', 'KBioGR_000793', 'KBioSS_001211', 'DivK1c_000328', 'SPBio_000988', 'SPBio_002140', '5-formylfyran-3-ylboronic?acid', 'BPBio1_000241', 'DTXCID103683', 'GTPL7310', 'WLN: T5M CN BUTJ B1R', 'BDBM55436', 'KBio1_000328', 'KBio2_001211', 'KBio2_003779', 'KBio2_006347', 'KBio3_001568', 'C04AB02', 'M02AX02', 'NINDS_000328', 'HY-A0066', 'NSC35110', '2-benzyl-2-imidazoline;hydrochloride', 'FD7203', '2-Benzyl-2-Iminazoline Hydrochloride', 'AKOS000357643', 'CS-3181', 'DB00797', '2-Benzyl-4,5-dihydro-1H-imidazole #', 'IDI1_000328', 'NCGC00016271-02', 'NCGC00016271-03', 'AS-49302', 'SBI-0051536.P003', '1H-Imidazole,5-dihydro-2-(phenylmethyl)-', 'B3806', 'NS00003680', 'C07147', 'D08614', 'EN300-304854', 'AB00053555-12', 'AB00053555_14', 'L000960', 'Q413772', 'BRD-K46211610-003-05-1', 'BRD-K46211610-003-15-0', '2-(phenylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride', 'Tolazoline hydrochloride', '59-97-2', 'Tolazoline HCl', '2-benzyl-4,5-dihydro-1H-imidazole hydrochloride', '2-Benzyl-2-imidazoline hydrochloride', 'Arterodyl', 'Tolavad', 'Tolpal', 'Imidaline hydrochloride', 'Priscoline hydrochloride', 'Benzazoline hydrochloride', 'Tolazoline chloride', 'Tolazoline (hydrochloride)', 'Benzylimidazoline hydrochloride', '1H-Imidazole, 4,5-dihydro-2-(phenylmethyl)-, monohydrochloride', '2-Benzyl-2-imidazoline monohydrochloride', '2-Imidazoline, 2-benzyl-, hydrochloride', 'AI3-52042', 'EINECS 200-447-3', 'UNII-E669Z6S1JG', 'NSC-757353', 'E669Z6S1JG', 'DTXSID9021718', 'TCMDC-125842', 'Cloridrato di 2-benzil-4,5-imidazolina', 'MLS000559484', 'DTXCID001718', '4,5-Dihydro-2-(phenylmethyl)-1H-imidazole monohydrochloride', '2-IMIDAZOLINE, 2-BENZYL-, MONOHYDROCHLORIDE', 'Tolazoline hydrochloride [USP:JAN]', 'NSC 757353', 'SMR000149600', '1H-Imidazole, 4,5-dihydro-2-(phenylmethyl)-, hydrochloride (1:1)', 'Imidaline (hydrochloride); NSC35110 (hydrochloride)', 'Tolazoline hydrochloride (USP:JAN)', 'TOLAZOLINE HYDROCHLORIDE (MART.)', 'TOLAZOLINE HYDROCHLORIDE [MART.]', 'TOLAZOLINE HYDROCHLORIDE (USP-RS)', 'TOLAZOLINE HYDROCHLORIDE [USP-RS]', 'Tolazoline hydrochloride [JAN]', 'TOLAZOLINE HYDROCHLORIDE (USP MONOGRAPH)', 'TOLAZOLINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000665661', 'Tolazine Injection', 'Priscoline (TN)', 'Cloridrato di 2-benzil-4,5-imidazolina [Italian]', 'Prestwick_770', 'MFCD00012693', 'Benzidazol hydrochloride', 'Imidaline (hydrochloride)', 'Opera_ID_1028', 'Tolazoline Monohydrochloride', 'CHEMBL1689', '2-Benzyl-2-imidazoline HCl', 'SCHEMBL34869', 'NSC35110 (hydrochloride)', 'Tolazoline Hydrochloride,(S)', 'SPECTRUM1500580', 'CHEBI:9615', '2-(phenylmethyl)-4,5-dihydro-1H-imidazole hydrochloride', 'HY-A0066A', 'HMS1568K21', 'HMS1921E17', 'Pharmakon1600-01500580', 'AMY13632', 'Tolazoline hydrochloride (JAN/USP)', 'Tox21_110339', 'CCG-39122', 'NSC757353', 's4124', 'TOLAZOLINE HYDROCHLORIDE [MI]', 'AKOS015900184', 'AKOS028109640', 'Tox21_110339_1', 'CS-4287', 'KS-5261', 'NC00612', 'TOLAZOLINE HYDROCHLORIDE [VANDF]', 'NCGC00016271-05', 'NCGC00094795-01', 'NCGC00094795-02', 'TOLAZOLINE HYDROCHLORIDE [WHO-DD]', 'FT-0601730', 'NS00078966', 'SW196909-3', 'T3791', 'TOLAZOLINE HYDROCHLORIDE [GREEN BOOK]', 'TOLAZOLINE HYDROCHLORIDE [ORANGE BOOK]', 'D00997', 'E77029', 'EN300-119526', 'Imidaline hydrochloride;Benzidazol hydrochloride', 'SR-01000665661-3', 'Q27276930', 'Z1255415487', '2-Benzyl-2-imidazoline hydrochloride,2-Benzyl-2-imidazoline', 'Tolazoline Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Tolazoline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'tolazoline', 'Tolazoline (hydrochloride)', '59-97-2']	160.100048	1.17609	positive	mcedrug	pluskal_fda_drugs_5005_K20_id
AHOUBRCZNHFOSL-YOEHRIQHSA-N	AHOUBRCZNHFOSL	Fc1ccc(C2CCNCC2COc2cc3c(cc2)OCO3)cc1	Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1	paroxetine	['paroxetine', '61869-08-7', 'Paxil', 'Frosinor', 'Casbol', 'Motivan', 'PaxPar', 'Paxil CR', 'Paxetil', 'Paroxetina', 'Paroxetinum', 'Seroxat', 'Aropax', 'Paroxetinum [INN-Latin]', 'Paroxetina [INN-Spanish]', 'BRL 29060', 'Arketis', 'Besitram', 'Daparox', 'Oxetine', 'Parogen', 'Xetanor', 'Arotin', 'BRL-29060', '(-)-Paroxetine', 'FG 7051', '(3s,4r)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine', '(-)3s,4r-paroxetine', 'FG-7051', '(-)-(3S,4R)-4-(p-Fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine', '(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine', '(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine', 'UNII-41VRH5220H', 'CHEBI:7936', '(+/-)-Paroxetine', 'DTXSID3023425', '41VRH5220H', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3S,4R)-', 'Paroxetine, (+/-)-', 'CHEMBL490', 'Paroxetine, trans-(+/-)-', '(-)-(3S,4R)-4-(p-Fluorophenyl)-3-((3,4-methylenedioxy)phenoxy)methyl)piperidine', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3S-trans)-', '32Q7TW8BX7', 'DTXCID703425', 'HSDB 7175', '(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine', 'Paroxetinum (INN-Latin)', 'Paroxetina (INN-Spanish)', '(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine', 'PAROXETINE (MART.)', 'PAROXETINE [MART.]', '110429-35-1', 'Paroxetine (TN)', '130855-15-1', 'Paroxetine [USAN:INN:BAN]', 'CHEMBL1708', '(-)-TRANS-4-(P-FLUOROPHENYL)-3-((3,4-(METHYLENEDIOXY)PHENOXY)METHYL)PIPERIDINE', '(3S,4R)-3-((1,3-BENZODIOXOL-5-YLOXY)METHYL)-4-(4-FLUOROPHENYL)PIPERIDINE', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3R,4S)-rel-', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, trans-', 'Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, trans-(+/-)-', 'Rel-(3R,4S)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine', 'PAROXETINE HCL HEMIHYDRATE', 'CAS-61869-08-7', 'Paroxetine (USP/INN)', '3h-paroxetine', 'Paroxetine.HCl', 'piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S,4R)-', 'Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S-trans)-', 'NCGC00182968-01', '8PR', 'Paroxetinum (Latin)', 'NNC-20-7051', 'Spectrum_001752', 'PAROXETINE [MI]', 'SpecPlus_000788', 'PAROXETINE [INN]', 'Prestwick3_000851', 'Spectrum5_001665', 'PAROXETINE [USAN]', 'PAROXETINE [VANDF]', 'PAROXETINE [WHO-DD]', 'UNII-32Q7TW8BX7', 'SCHEMBL27799', 'BSPBio_000861', 'KBioSS_002232', 'BIDD:GT0673', 'DivK1c_006884', 'BPBio1_000949', 'GTPL4790', 'BDBM22416', 'KBio1_001828', 'KBio2_002232', 'KBio2_004800', 'KBio2_007368', 'N06AB05', 'HMS2090H05', 'Tox21_113123', 'BDBM50331515', '(-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)piperidine', 'AKOS015888636', 'Tox21_113123_1', 'AC-8185', 'DB00715', 'SDCCGSBI-0051908.P003', '(-)-trans-4-(p-fluorophenyl)-3-[[3,4-(methylenedioxy)phenoxy]methyl]-piperidine', '(3S-trans)-3-[(1,3-Benzodioxol-5-yl-oxy)methyl]-4-(4-fluorophenyl)piperidine', 'NCGC00025355-02', 'NCGC00025355-03', 'NCGC00025355-04', 'NCGC00025355-05', 'NCGC00025355-06', 'NCGC00025355-07', 'NCGC00025355-08', 'NCGC00025355-09', 'NCGC00025355-12', 'NCGC00025355-22', 'NCGC00025355-23', 'SBI-0051908.P002', 'HY-122272', 'AB00514724', 'CS-0083299', 'NS00000037', 'C07415', 'D02362', 'EN300-150199', 'AB00053704-21', 'AB00053704_22', 'AB00053704_23', 'paroxetine hydrochloride (anhydrous or hemihydrate)', 'Q408471', 'BRD-K37991163-003-02-7', 'BRD-K37991163-050-05-1', '(3S,4R)-3-[(1,3-dioxaindan-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine', 'Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-,(3S,4R)-', 'Paroxetine (hydrochloride)', '78246-49-8', 'paroxetine', 'Paroxetine (hydrochloride)', '78246-49-8']	329.142722	1.88456	positive	mcedrug	pluskal_fda_drugs_5005_K20_id
BXZVVICBKDXVGW-NKWVEPMBSA-N	BXZVVICBKDXVGW	O=c1nc[nH]c2c1ncn2C1CCC(CO)O1	O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1	didanosine	"['didanosine', ""2',3'-Dideoxyinosine"", '69655-05-6', 'DIDEOXYINOSINE', 'Videx', 'Videx EC', 'ddIno', ""Inosine, 2',3'-dideoxy-"", 'Didanosinum', 'Didanosina', '2,3-dideoxyinosine', 'DDI', 'BMY-40900', '(-)-didanosine', 'Didanosinum [INN-Latin]', 'Didanosina [INN-Spanish]', 'UNII-K3GDH6OH08', 'DRG-0016', 'K3GDH6OH08', 'BMY 40900', 'CCRIS 805', 'NSC-612049', 'DTXSID6022927', 'HSDB 6548', 'CHEBI:490877', 'BRN 3619529', '9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one', 'DTXCID402927', '9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one', '9-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol', 'Didanosine [USAN:USP:INN:BAN]', '9-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one', '9-((2R,5S)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one', 'NSC 612049', 'MFCD00077728', '9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-DIHYDRO-6H-PURIN-6-ONE', 'NCGC00090691-03', 'NCGC00159514-02', 'Didanosine 100 microg/mL in Acetonitrile', 'Didanosinum (INN-Latin)', 'Didanosina (INN-Spanish)', 'DIDANOSINE (MART.)', 'DIDANOSINE [MART.]', 'DIDANOSINE (USP-RS)', 'DIDANOSINE [USP-RS]', ""2',3'-Dideoxyinosine (ddI)"", 'DIDANOSINE (EP IMPURITY)', 'DIDANOSINE [EP IMPURITY]', 'DIDANOSINE (EP MONOGRAPH)', 'DIDANOSINE (USP IMPURITY)', 'DIDANOSINE [EP MONOGRAPH]', 'DIDANOSINE [USP IMPURITY]', 'DIDANOSINE (USP MONOGRAPH)', 'DIDANOSINE [USP MONOGRAPH]', 'Didanosine (USAN:USP:INN:BAN)', '9-((2S,5R)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ol', 'Hypoxanthine ddN', 'NSC612049', 'ddI (Antiviral)', '9-[(2R,5S)-5-(HYDROXYMETHYL)OXOLAN-2-YL]-6,9-DIHYDRO-3H-PURIN-6-ONE', 'D2I', 'SMR000058576', 'Videx(TM)', 'Intron A & Videx', 'CAS-69655-05-6', 'Videx (TN)', 'PC-SOD+ddI', 'Dideoxyinosine (DDI)', 'LOA & ddI', ""2',3' Dideoxyinosine"", 'ddI + d4T combination', 'ddI & GM-CSF', 'SR-05000001487', 'DDI and rIFN.alpha.2', 'ddI & sCD4(rsCD4)', '9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one', 'Didanosine EC', 'DS-4152 & ddI', '9-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihydro-6H-purin-6-one', 'Didanosine,(S)', ""Didanosine; 2',3'-dideoxyinosine; 9-(2,3-Dideoxy-beta-d-glycero-pentofuranosyl)-1,9-dihydro-6H-purin-6-one"", '9-(2,3-Dideoxy-beta-D-ribofuranosyl)-6-oxopurine', 'Didanosine (Videx)', 'Didanosine and Interferon-.alpha.-2', 'Videx EC(TM)(slow-release capsules)', 'KS-1049', ""2',3'-didesoxyinosin"", ""2',3'-Dideoxyinosine (AIDS Initiative)"", 'ddI & IFN-.alpha.', 'DIDANOSINE [MI]', 'DDI (NUCLEOSIDE)', 'DIDANOSINE [INN]', 'DIDANOSINE [JAN]', ""2', 3'-dideoxyinosine"", 'DIDANOSINE [HSDB]', 'DIDANOSINE [USAN]', 'DIDANOSINE [VANDF]', 'SCHEMBL3363', 'CHEMBL1460', 'DIDANOSINE [WHO-DD]', 'DIDANOSINE [WHO-IP]', '9-(2,3-Dideoxy-beta-D-ribofuranosyl)hypoxanthine', ""Listera ovata agglutinin & 2',3'-Dideoxyinosine"", 'Didanosine (JAN/USP/INN)', 'MLS000759469', 'MLS001055350', 'MLS001424118', 'MLS002154216', 'MLS006011561', ""3'-Azido-3'-deoxythymidine + 2',3'-Dideoxyinosine"", 'GTPL4833', 'DIDANOSINE [ORANGE BOOK]', 'Didanosine for system suitability', ""2',3'-Dideoxyinosine & sCD4(soluble recombinant protein)"", 'J05AF02', 'BXZVVICBKDXVGW-NKWVEPMBSA-N', 'HMS2051J11', 'HMS2089N20', 'HMS2095O08', 'HMS2232P22', 'HMS3712O08', 'HMS3884M06', '-2-yl)-1H-purin-6(9H)-one', 'DIDANOSINUM [WHO-IP LATIN]', 'HY-B0249', 'Tox21_111732', 'Tox21_202333', 'Tox21_300575', '9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one', 'BDBM50404252', ""2',3'-Dideoxyinosine & Granulocyte-macrophage colony-stimulating factor"", ""2',3'-DIDEOXYINOSINE; Didanosine"", 'AKOS015833088', 'AKOS015901454', 'AKOS015963259', 'AKOS026750545', 'Tox21_111732_1', 'CCG-100947', 'CCG-220153', 'DB00900', 'NC00197', '9-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-6H-purin-6-one', 'SRI-7013-04', 'SRI-7013-05', 'SRI-7013_07', 'NCGC00090691-01', 'NCGC00090691-02', 'NCGC00090691-14', 'NCGC00159514-03', 'NCGC00159514-04', 'NCGC00164280-01', 'NCGC00188983-01', 'NCGC00254496-01', 'NCGC00259882-01', 'NCGC00390773-01', '2DI', 'AC-12026', 'AC-32186', 'BP-58651', 'SMR004703324', ""2',3'-Dideoxyinosine, >=98% (HPLC)"", ""2',3'-Dideoxyinosine & Interferon-.alpha."", 'D3066', 'NS00000541', 'SW198619-2', '9-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran', 'C06953', 'D00296', 'EN300-123032', 'T71244', 'Q422606', 'J-700356', 'SR-05000001487-1', 'SR-05000001487-2', 'W-203551', 'Z1546616193', 'Didanosine, European Pharmacopoeia (EP) Reference Standard', '9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one', 'Didanosine, United States Pharmacopeia (USP) Reference Standard', ""Inosine, 2',3'-dideoxy- & Recombinant Interferon-.alpha.-2"", ""Lecithinized superoxide dismutase & Inosine, 2',3'-dideoxy-"", '2 inverted exclamation mark ,3 inverted exclamation mark -Dideoxyinosine', '9-((2R,5S)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-1H-PURIN-6(9H)-ONE', 'Didanosine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'didanosine', 'Didanosine', '69655-05-6']"	236.09094	0.2609699999999997	both	mcedrug	pluskal_fda_drugs_5005_K20_id
PTVWPYVOOKLBCG-UHFFFAOYSA-N	PTVWPYVOOKLBCG	OCC(O)CN1CCN(c2ccccc2)CC1	OCC(O)CN1CCN(c2ccccc2)CC1	dropropizine	['dropropizine', '17692-31-8', '3-(4-phenylpiperazin-1-yl)propane-1,2-diol', 'Dipropizine', 'Ditustat', 'Catabex', 'Larylin', 'Tussilex', 'Katril', 'Ribex', '(+/-)-DROPROPIZINE', 'Dopropizin', '(+-)-Dropropizine', '3-(4-Phenyl-1-piperazinyl)-1,2-propanediol', '1,2-Propanediol, 3-(4-phenyl-1-piperazinyl)-', 'rac Dropropizine', 'UCB-1967', 'Dropropizine (R,S)', 'UCB 1967', 'NSC-757820', 'U0K8WHL37U', '( inverted exclamation markA)-Dropropizine', 'MLS000069616', 'DTXSID0045624', 'MFCD00079124', 'U.C.B.-1967', 'NCGC00018230-03', 'SMR000058256', '3-(4-phenyl-1-piperazinyl)propane-1,2-diol', 'Dextrodropropizine', 'DTXCID8025624', '(+/-)-Dropropizine;UCB-196', 'Dropropizina', 'Dropropizinum', 'Dropropizinum [INN-Latin]', 'Dropropizina [INN-Spanish]', 'Dropropizine [INN:BAN:DCF]', 'CCRIS 3154', 'SR-01000000154', 'EINECS 241-683-7', 'UNII-U0K8WHL37U', 'U.C.B. 1967', 'Dropropizin', 'Prestwick_670', 'Catabex (TN)', '(R,S)-3-(4-Phenyl-1-piperazinyl)-1,2-propanediol', 'CAS-17692-31-8', '1,2-Propanediol, 3-(4-phenyl-1-piperazinyl)-, (R,S)-', 'Spectrum_000327', '3-(4-phenylpiperazinyl)propane-1,2-diol', 'Opera_ID_1163', 'Prestwick0_000245', 'Prestwick1_000245', 'Prestwick2_000245', 'Prestwick3_000245', 'Spectrum2_000965', 'Spectrum3_001428', 'Spectrum4_000409', 'Spectrum5_001538', 'Dropropizine (INN/BAN)', 'DROPROPIZINE [MI]', 'DROPROPIZINE [INN]', 'SCHEMBL93975', '()-Dropropizine;UCB-196', 'BSPBio_000030', 'BSPBio_003136', 'DROPROPIZINE [MART.]', 'KBioGR_000678', 'KBioSS_000807', 'MLS001146968', 'DivK1c_000205', 'DROPROPIZINE [WHO-DD]', 'SPECTRUM1501004', 'SPBio_000969', 'SPBio_002249', 'BPBio1_000034', 'CHEMBL151445', 'CHEBI:93837', 'HMS500K07', 'KBio1_000205', 'KBio2_000807', 'KBio2_003375', 'KBio2_005943', 'KBio3_002356', 'UCB-196', 'NINDS_000205', 'HMS1568B12', 'HMS1921B07', 'HMS2095B12', 'HMS2235E23', 'HMS3371B05', 'HMS3652G20', 'HMS3652O18', 'HMS3712B12', 'Pharmakon1600-01501004', 'BCP14320', 'HY-B1032', 'Tox21_110842', 'CCG-40182', 'NSC757820', 's4138', '(invertedexclamationmarkA)-Dropropizine', 'AKOS015907632', 'Tox21_110842_1', 'CS-4550', 'DB13785', 'NSC 757820', 'IDI1_000205', 'NCGC00018230-02', 'NCGC00018230-04', 'NCGC00018230-05', 'NCGC00018230-09', 'NCGC00018230-10', 'NCGC00089808-02', 'NCGC00089808-03', 'NCGC00089808-04', 'AC-22549', 'AS-13348', 'SY102088', 'SBI-0051630.P002', 'AB00052193', 'NS00000610', 'SW196825-3', 'D07393', 'F14929', 'AB00052193_16', 'AB00052193_17', 'EN300-1705959', 'A812216', 'Q910111', 'J-011241', 'SR-01000000154-3', 'SR-01000000154-4', 'BRD-A29349577-001-05-7', 'BRD-A29349577-001-15-6', 'Z31370892', '(+/-)-Dropropizine, analytical standard, for drug analysis', 'dropropizine', 'Dropropizine', '17692-31-8']	236.152478	-0.2188100000000001	positive	mcedrug	pluskal_fda_drugs_5005_K21_id
FDMQDKQUTRLUBU-UHFFFAOYSA-N	FDMQDKQUTRLUBU	C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1	C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1	Olmutinib	['Olmutinib', '1353550-13-6', 'HM61713', '1802181-20-9', 'BI 1482694', 'Olmutinib [INN]', 'HM-61713', 'Olmutinib [WHO-DD]', 'BI-1482694', 'CHL9B67L95', 'N-(3-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)thieno[3,2-d]pyrimidin-4-yl)oxy)phenyl)acrylamide', 'HM-61713 (BI-1482694)', 'N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide', '2-Propenamide, N-(3-((2-((4-(4-methyl-1-piperazinyl)phenyl)amino)thieno(3,2-d)pyrimidin-4-yl)oxy)phenyl)-', '2-Propenamide, N-[3-[[2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy]phenyl]-', 'N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}thieno[3,2-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide', 'N-(3-((2-(4-(4-Methylpiperazin-1-yl)anilino)thieno(3,2-d)pyrimidin-4-yl)oxy)phenyl)prop-2-enamide', 'N-[3-({2-[4-(4-Methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide', 'HM 61713', 'HM71224;Olmutinib', 'Olmutinib (USAN/INN)', 'Olmutinib [USAN:INN]', 'OLMUTINIB [USAN]', 'Olmutinib(HM-71224)', 'UNII-CHL9B67L95', 'GTPL9196', 'CHEMBL3786343', 'SCHEMBL14914931', 'EX-A879', 'FDMQDKQUTRLUBU-UHFFFAOYSA-N', 'DTXSID001319119', 'BCP16733', 'BDBM50160871', 'MFCD29918158', 'NSC792848', 'NSC800980', 's8294', 'AKOS030632791', 'CCG-269594', 'CS-5413', 'DB13164', 'NSC-792848', 'NSC-800980', 'SB19797', 'Example 1 [US20130116213]', 'AC-30225', 'AC-35418', 'AS-74850', 'HM 71224', 'HY-19730', 'BI1482694', 'FT-0700176', 'NS00073590', 'Olmutinib (HM61713, BI 1482694)', 'Olmutinib (HM61713; BI-1482694)?', 'D10859', 'W12116', 'HM61713, BI 1482694', 'A900418', 'J-690142', 'Q27088175', '4-{[4-({[(1R,2S)-2-Phenylcyclopropyl]amino}methyl)-1-piperidinyl]methyl}benzoic acid', 'BI1482694;BI 1482694;BI-1482694;HM 61713;HM-61713;HM61713', 'N-(3-(2-(4-(4 methylpiperazin-1-yl)phenylamino)thieno[3,2-d]pyrimidine-4-yloxy)phenyl)acrylamide', 'N-(3-(2-(4-(4-methylpiperazin-1-yl)phenylamino)thieno[3,2-d]pyrimidine-4-yloxy)phenyl)acrylamide', 'N-(3-{2-[4-(4-Methyl-piperazin-1-yl)-phenylamino]-thieno[3,2-d]pyrimidin-4-yloxy}-phenyl)-acrylamide', 'Olmutinib', 'Olmutinib', '1353550-13-6']	486.183795	2.2278199999999995	both	mcedrug	pluskal_fda_drugs_5005_K21_id
SRQKTCXJCCHINN-NYYWCZLTSA-N	SRQKTCXJCCHINN	CSCC1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1	CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	NIFURATEL	"['NIFURATEL', '4936-47-4', 'Methylmercadone', 'Omnes', 'Macmiror', 'Magmilor', 'Polmiror', 'Tydantil', 'Inimur', 'U60U6P08SP', 'SAP-113', 'NF 113', 'Nifuratel (USAN)', '2-Oxazolidinone,5-[(methylthio)methyl]-3-[[(5-nitro-2-furanyl)methylene]amino]-', 'NF-113', 'SAP 113', 'NIFURATEL [USAN]', '5-[(Methylthio)methyl]-3-[[(5-nitro-2-furanyl)methylene]amino]-2-oxazolidinone', 'Nifuratelum', '5-((Methylthio)methyl)-3-((5-nitrofurfurylidene)amino)-2-oxazolidinone', '5-[(Methylthio)methyl]-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone', '2-Oxazolidinone, 5-((methylthio)methyl)-3-(((5-nitro-2-furanyl)methylene)amino)-', 'Nifuratelum [INN-Latin]', 'UNII-U60U6P08SP', 'Nifuratel [USAN:INN:BAN]', 'MFCD00057257', '5-((Methylthio)methyl)-3-(((5-nitro-2-furanyl)methylene)amino)-2-oxazolidinone', 'Macmiror; Magmilor', 'Macmiror (TN)', 'EINECS 225-576-2', 'BRN 0842878', 'NIFURATEL [INN]', 'NIFURATEL [MI]', 'NIFURATEL [MART.]', 'NIFURATEL [WHO-DD]', 'SCHEMBL153098', 'SCHEMBL365913', 'CHEMBL514315', 'CHEBI:135180', 'HY-A0059', 's3966', '5-(Methylmercaptomethyl)-3-(5-nitro-2-furfurylidenamino)-2-oxazolidinone', 'AKOS015904955', ""l'N-(5-Nitro-2-furfurilidene)-3-amino-5-metilmercaptometil-2-ossazolidinone"", 'CCG-267320', 'CS-1635', 'DB13724', '5-(methylsulfanylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one', ""l'N-(5-Nitro-2-furfurilidene)-3-amino-5-metilmercaptometil-2-ossazolidinone [Italian]"", 'AS-13311', 'LS-13772', 'NS00008628', 'D01050', 'J-523607', '2-OXAZOLIDINONE, 5-((METHYLTHIO)METHYL)-3-((5-NITROFURFURYLIDENE)AMINO)-', '3-((5-NITRO-2-FURFURYLIDENE)AMINO)-5-((METHYLTHIO)METHYL)-2-OXAZOLIDINONE', '5-((Methylthio)methyl)-3-(((5-nitrofuran-2-yl)methylene)amino)oxazolidin-2-one', '5-(METHYLTHIOMETHYL)-3-(5-NITRO-2-FURFURYLIDENAMINO)OXAZOLIDIN-2-ONE', 'NIFURATEL', 'Nifuratel', '4936-47-4']"	285.041941	1.27018	both	mcedrug	pluskal_fda_drugs_5005_K21_id
NZUPCNDJBJXXRF-UHFFFAOYSA-O	NZUPCNDJBJXXRF	CC(C[N+](C)(C)C)OC(N)=O	CC(C[N+](C)(C)C)OC(N)=O	bethanechol	['bethanechol', '674-38-4', 'Amidopropyldimethylbetaine', 'Carbamyl-beta-methylcholine', 'Carbamoyl-beta-methylcholine', '(2-Hydroxypropyl)trimethylammonium carbamate', '2-carbamoyloxypropyl-trimethylazanium', '2-carbamoyloxypropyl(trimethyl)azanium', 'BRN 1773706', 'CHEBI:3084', 'UNII-004F72P8F4', '2-((Aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium', 'Ammonium, (2-hydroxypropyl)trimethyl-, carbamate (ester)', '2-carbamoyloxypropyl-trimethyl-azanium', '004F72P8F4', '2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium', '1-Propanaminium, 2-((aminocarbonyl)oxy)-N,N,N-trimethyl-', 'Bethanecol', '1-Propanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, (S)-', 'NCGC00163217-01', '2-carbamoyloxypropyl(trimethyl)azanium;chloride', 'Carbamyl--methylcholine', 'Spectrum_000084', 'Prestwick0_001073', 'Prestwick1_001073', 'Prestwick2_001073', 'Prestwick3_001073', 'Spectrum2_000132', 'Spectrum3_000311', 'Spectrum4_000255', 'Spectrum5_000892', 'BETHANECHOL [VANDF]', 'CHEMBL1482', 'Lopac0_000304', 'SCHEMBL37096', 'BETHANECHOL [WHO-DD]', 'BSPBio_001086', 'BSPBio_001902', 'GTPL297', 'KBioGR_000690', 'KBioSS_000504', 'cid_11548', 'DivK1c_000179', 'SPBio_000204', 'SPBio_002993', 'BPBio1_001196', 'DTXSID5048398', 'BDBM39342', 'KBio1_000179', 'KBio2_000504', 'KBio2_003072', 'KBio2_005640', 'KBio3_001402', 'NINDS_000179', 'HMS2089I08', 'HY-B0406', 'AKOS025310166', 'CCG-204399', 'CS-4994', 'DB01019', 'IDI1_000179', 'NCGC00015245-03', 'NCGC00015245-04', 'NCGC00015245-06', 'NCGC00015245-07', 'NCGC00015245-08', 'NCGC00015245-18', 'NCGC00089770-02', 'SY112089', 'SBI-0050292.P004', 'AB00053794', 'NS00007014', '2-carbamoyloxypropyl(trimethyl)ammonium;chloride', 'C06850', 'AB00053794-14', 'AB00053794-15', 'AB00053794_16', 'AB00053794_17', '2-aminocarbonyloxypropyl(trimethyl)azanium;chloride', 'Q419059', 'Bethanechol (chloride)', '590-63-6', 'bethanechol', 'Bethanechol (chloride)', '590-63-6']	161.128454	0.1764	positive	mcedrug	pluskal_fda_drugs_5005_K21_id
INYYVPJSBIVGPH-QHRIQVFBSA-N	INYYVPJSBIVGPH	COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O	COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O	Sinomenine	['Sinomenine', '115-53-7', 'Kukoline', 'Cucoline', 'Coculine', 'Sabianine A', 'CCRIS 1550', 'morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (9alpha,13alpha,14alpha)-', 'CHEBI:9163', 'CHEMBL248095', '63LT81K70N', '(1R,9S,10R)-3-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one', '(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one', '(9alpha,13alpha,14alpha)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one', 'SR-05000002170', 'EINECS 204-094-6', 'BRN 0095280', 'UNII-63LT81K70N', 'Sinomenine,(S)', 'SINOMENIN', 'Sinomenine (Cucoline)', 'SINOMENINE [MI]', 'Spectrum2_001242', 'Spectrum3_001134', 'Spectrum4_001981', 'Spectrum5_001621', 'UPCMLD-DP085', '7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-9-alpha,13-alpha,14-alpha-morphinan-6-one', 'SINOMENINE [WHO-DD]', 'BSPBio_002627', 'KBioGR_002508', '5-21-13-00516 (Beilstein Handbook Reference)', 'SCHEMBL363812', 'SPECTRUM1505253', 'SPBio_001144', '4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one', 'NP51', 'UPCMLD-DP085:001', 'BCBcMAP01_000195', 'KBio3_002127', 'DTXSID00871595', 'BDBM224031', 'BCP20032', 'BDBM50241298', 'CCG-39100', 'NSC785175', 's2359', 'AKOS000265568', 'AKOS015960539', 'AKOS016023715', 'AC-8025', 'NSC-785175', '9-alpha,13-alpha,14-alpha-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-', 'SMP1_000273', 'NCGC00161641-01', 'NCGC00161641-02', 'NCGC00161641-04', 'NCGC00161641-05', 'BS-42101', 'HY-15122', 'Sinomenine 100 microg/mL in Acetonitrile', 'SNM', 'CS-0003778', 'NS00018030', 'SW219295-1', 'C09643', 'Sinomenine, 0.3 mol chloroform of crystallization', 'Q7524904', 'SR-05000002170-2', 'SR-05000002170-3', 'BRD-K83459933-001-02-1', '3-(4-Fluorophenyl)-3-(toluene-4-sulfonylamino)-propionicacid', '7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one', 'MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4-HYDROXY-3,7-DIMETHOXY-17-METHYL-, (9.ALPHA.,13.ALPHA.,14.ALPHA.)-', 'Sinomenine', 'Sinomenine', '115-53-7']	329.162708	0.9838599999999996	positive	mcedrug	pluskal_fda_drugs_5005_K21_id
LEZWWPYKPKIXLL-UHFFFAOYSA-N	LEZWWPYKPKIXLL	Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	econazole	['econazole', '27220-47-9', 'Ecostatin', 'Econazolum', 'Econazol', '(+-)-Econazole', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'Spectazole', 'UNII-6Z1Y2V4A7M', 'NSC 187789', 'NSC-187789', '6Z1Y2V4A7M', 'CCRIS 9032', 'Econazol [INN-Spanish]', 'EINECS 248-341-6', 'BRN 0964150', '(+/-)-ECONAZOLE', '1-(2-((4-Chlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1H-Imidazole, 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-', 'DTXSID2029872', 'CHEBI:82873', 'SQ 13050', '1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'NSC187789', '(+/-)-Econazol', '1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole', 'Econazol (INN-Spanish)', '1-{2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'ECONAZOLE (MART.)', 'ECONAZOLE [MART.]', 'ECONAZOLE (EP MONOGRAPH)', 'ECONAZOLE [EP MONOGRAPH]', 'Ekonazole', 'Imidazole, 1,2,4-dichloro-beta-(p-chlorobenzyl)oxyphenethyl-', '1-(2,4-Dichloro-.beta.-((p-chlorobenzyl)oxy)phenethyl)imidazole', '1-[2,4-Dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]imidazole', 'R-14827', '1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'Imidazole, 1-(2,4-dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)-', '1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-', 'Econazole [USAN]', 'MICONAZOLE IMPURITY B (EP IMPURITY)', 'MICONAZOLE IMPURITY B [EP IMPURITY]', 'Econazole (USAN/INN)', 'NCGC00018258-03', 'econazolo', 'Econazole [USAN:INN:BAN]', 'rac-econazole', '1-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[2-(4-Chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '(RS)-econazole', '()-Econazol', 'Spectrum_001223', 'ECONAZOLE [INN]', 'ECONAZOLE [MI]', '(.+/-.)-Econazole', 'Prestwick0_000304', 'Prestwick1_000304', 'Prestwick2_000304', 'Prestwick3_000304', 'Spectrum2_001439', 'Spectrum3_001467', 'Spectrum4_000446', 'Spectrum5_001033', 'ECONAZOLE [VANDF]', 'CHEMBL808', 'ECONAZOLE [WHO-DD]', 'SCHEMBL34498', 'BSPBio_000268', 'BSPBio_002993', 'KBioGR_000832', 'KBioSS_001703', 'cid_68589', 'DivK1c_000113', 'SPBio_001578', 'SPBio_002487', 'BPBio1_000296', 'CHEBI:4754', 'DTXCID409872', 'GTPL2446', 'BDBM31773', 'KBio1_000113', 'KBio2_001703', 'KBio2_004271', 'KBio2_006839', 'KBio3_002493', 'D01AC03', 'G01AF05', 'NINDS_000113', 'HY-B0885', 'MFCD00800993', 's5492', 'AKOS015889868', '( inverted exclamation markA)-Econazol', '1H-Imidazole,4-dichlorophenyl)ethyl]-', 'CCG-268426', 'DB01127', 'IDI1_000113', 'NCGC00018258-02', 'NCGC00018258-05', 'NCGC00018258-06', 'NCGC00018258-07', 'NCGC00018258-09', 'AS-13862', 'MFCD00058160 (.HNO3)', 'NCI60_001564', 'NCI60_001947', 'SBI-0051682.P002', 'AB00053611', 'FT-0630530', 'NS00005601', 'C08068', 'D03936', 'F14858', 'AB00053611-20', 'AB00053611_21', 'AB00053611_22', 'EN300-7371061', '68797-31-9 (.HNO3)', 'A818963', 'Q417141', 'MICONAZOLE NITRATE IMPURITY B [EP IMPURITY]', 'W-107123', 'BRD-A51820102-008-05-7', 'BRD-A51820102-008-16-4', '1-[2,4-Dichloro-b-[(p-chlorobenzyl)oxy]phenethyl]imidazole', 'Imidazole,4-dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]-', '1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole', '1-[2-(4-chloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole', 'Imidazole, 1-(2,4-dichloro-.beta.-((p-chlorobenzyl)oxy)phenethyl)-', 'rac-1-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-[(2RS)-2-[(4-Chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'Econazole nitrate', '24169-02-6', 'Ifenec', '68797-31-9', 'Epi-pevaryl', 'Pevaryl', 'Gyno-pevaryl', 'Econazole (nitrate)', 'Econazole nitrate salt', '(+-)-Econazole nitrate', 'Gyno-Pevaryl 150', 'Econazole mononitrate', 'Palavale', 'NSC 243115', 'CCRIS 6031', 'Micogin', 'Ecoza', 'EINECS 246-053-5', 'UNII-H438WYN10E', 'Econazole nitrate (Spectazole)', 'H438WYN10E', 'R 14827', 'DTXSID6025226', 'MFCD00058160', 'SQ13050', '1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole nitrate', 'R 14,827', 'SQ-13050', 'MLS000028626', 'DTXCID905226', 'R14827', 'Imidazole, 1-(2,4-dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)-, mononitrate', 'NSC243115', '1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; nitric acid', 'NSC 757882', 'NSC-243115', 'Econazole nitrate [USAN:USP:BAN:JAN]', '24169-02-6 (NITRATE)', 'SMR000058732', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole nitrate', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid', '1H-Imidazole, 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-, mononitrate', '1H-Imidazole, 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-, nitrate', 'ECONAZOLE NITRATE (MART.)', 'ECONAZOLE NITRATE [MART.]', 'ECONAZOLE NITRATE (USP-RS)', 'ECONAZOLE NITRATE [USP-RS]', 'EcoNail', 'ECONAZOLE NITRATE (EP IMPURITY)', 'ECONAZOLE NITRATE [EP IMPURITY]', '1-(2-((4-chlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', 'ECONAZOLE NITRATE (EP MONOGRAPH)', 'ECONAZOLE NITRATE [EP MONOGRAPH]', 'Econazole nitrate (USAN:USP:BAN:JAN)', 'ECONAZOLE NITRATE (USP MONOGRAPH)', 'ECONAZOLE NITRATE [USP MONOGRAPH]', '1H-IMIDAZOLE, 1-(2-((4-CHLOROPHENYL)METHOXY)-2-(2,4-DICHLOROPHENYL)ETHYL)-, MONONITRATE, (+/-)-', 'SR-01000003142', 'micofugal', 'Econavix', '1-(2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', '1-[2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate', 'Spectazole (TN)', 'Nitrate, Econazole', 'Prestwick_191', 'GYNORYL', 'PARGIN', 'rac-econazole nitrate', 'Ecoza (TN)', 'Econazole Nitrate,(S)', '(RS)-econazole nitrate', 'Opera_ID_1393', 'CAS-24169-02-6', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', 'SCHEMBL36213', 'MLS001076561', 'MLS002222182', 'MLS002415728', 'Econazole nitrate (JAN/USP)', 'SPECTRUM1501185', 'REGID_for_CID_68589', 'ECONAZOLE NITRATE [MI]', 'CHEBI:4755', 'Econazole for system suitability', 'ECONAZOLE NITRATE [JAN]', 'CHEMBL1201049', 'ECONAZOLE NITRATE [USAN]', 'HMS500F15', 'ECONAZOLE NITRATE [VANDF]', 'DDXORDQKGIZAME-UHFFFAOYSA-N', 'HMS1568N10', 'HMS1921P03', 'HMS2092L03', 'HMS2095N10', 'HMS2235C19', 'HMS3656C14', 'HMS3712N10', 'Pharmakon1600-01501185', 'ECONAZOLE NITRATE [WHO-DD]', 'BCP12552', 'HY-B0453', 'Tox21_110852', 'Tox21_200771', 'Tox21_303391', 'CCG-38966', 'NSC757882', 's2535', 'AKOS015895218', 'Tox21_110852_1', 'AB02338', 'AC-1113', 'ECONAZOLE NITRATE [ORANGE BOOK]', 'NSC-757882', '1-(2-((4-Chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazolium nitrate', 'NCGC00018258-10', 'NCGC00089813-02', 'NCGC00094926-01', 'NCGC00094926-02', 'NCGC00094926-03', 'NCGC00094926-04', 'NCGC00257500-01', 'NCGC00258325-01', 'AS-13263', 'E0957', 'SW196500-3', 'VU0239797-5', 'C08069', 'D00881', '1H-Imidazole,4-dichlorophenyl]ethyl)-, nitrate', 'A817124', 'A836253', '1H-Imidazole,4-dichlorophenyl)ethyl]-, mononitrate', 'J-015380', 'SR-01000003142-2', 'SR-01000003142-3', 'Q27279621', '1-[2-(4-Chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole Nitrate', 'Imidazole,4-dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]-, mononitrate', '(+/-)-1-(2,4-DICHLORO-.BETA.-((P-CHLOROBENZYL)OXY)PHENETHYL)-IMIDAZOLE MONONITRATE', '(+/-)-1-(2,4-DICHLORO-beta-((P-CHLOROBENZYL)OXY)PHENETHYL)-IMIDAZOLE MONONITRATE', '1-(2,4-DICHLORO-BETA-((P-CHLOROBENZYL)OXY)PHENETHYL)IMIDAZOLE MONONITRATE', '1-(2-((4-chloro-phenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole Mononitrate', '1H-IMIDAZOLE, 1-(2-((4-CHLOROPHENYL)METHOXY)-2-(2,4-DICHLOROPHENYL)ETHYL)-,', '1-(2-((4-CHLOROPHENYL)METHOXY)-2-(2,4-DICHLOROPHENYL)ETHYL)-1H-IMIDAZOLE MONONITRATE', '1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole nitrate;Econazole nitrate', '1H-IMIDAZOLE, 1-(2-((4-CHLOROPHENYL)METHOXY)-2-(2,4-DICHLOROPHENYL)ETHYL)-, (+-)-, MONONITRATE', 'econazole', 'Econazole (nitrate)', '24169-02-6']	380.024996	5.691980000000004	positive	mcedrug	pluskal_fda_drugs_5005_K21_id
QEVHRUUCFGRFIF-MDEJGZGSSA-N	QEVHRUUCFGRFIF	COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1c(cc(OC)cc1)[nH]4	COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1c(cc(OC)cc1)[nH]4	reserpine	"['reserpine', '50-55-5', 'Serpalan', 'Serpasil', 'Apoplon', 'Serpivite', 'Alserin', 'Hypersil', 'Sandril', 'Deserpine', 'Elserpine', 'Hiserpia', 'Rau-Sed', 'Rausedyl', 'Rauwasedin', 'Reserpin', 'Serpanray', 'Resine', 'Rivasin', 'Serpate', 'Ascoserpina', 'Austrapine', 'Bioserpine', 'Carditivo', 'Carrserp', 'Enipresser', 'Escaspere', 'Eserpine', 'Eskaserp', 'Eskaserpine', 'Helfoserpin', 'Hiposerpil', 'Hypersine', 'Idsoserp', 'Interpina', 'Lemiserp', 'Loweserp', 'Maviserpin', 'Mayserpine', 'Mephaserpin', 'Neoserfin', 'Purserpine', 'Quiescin', 'Raudiford', 'Raudixoid', 'Rauloydin', 'Raumorine', 'Raunervil', 'Raunorine', 'Raupasil', 'Rausedan', 'Rausedil', 'Rauserpine', 'Rauserpol', 'Rausingle', 'Rauwilid', 'Rauwipur', 'Rauwoleaf', 'Resedrex', 'Reserbal', 'Resercaps', 'Resercen', 'Reserfia', 'Reserjen', 'Reserlor', 'Reserpal', 'Reserpamed', 'Reserpanca', 'Reserpene', 'Reserpex', 'Reserpil', 'Reserpina', 'Reserpoid', 'Respital', 'Roxinoid', 'Alkarau', 'Apsical', 'Banasil', 'Benazyl', 'Kitine', 'Neoserp', 'Raucap', 'Raugal', 'Raulen', 'Raupoid', 'Raurine', 'Rausan', 'Rautrin', 'Rauvlid', 'Rawilid', 'Reserp', 'Restran', 'Riserpa', '(-)-Reserpine', 'Key-serpine', 'Crystoserpine', 'Klimanosid', 'Mallopress', 'Reserpidefe', 'Reserpinum', '3P Reserp', 'Carpacil', 'Gilucard', 'Hydropine', 'Hydroserp', 'Rauwita', 'Recipin', 'Resaltex', 'Resedril', 'Serpine', 'Neo-antitensol', 'Rauserpin-Alk', 'Hydromox-R', 'Rese-lar', 'Reser-ar', 'Diurese-R', 'Hydrosine 25', 'Hydroserpalan', 'Temposerpine', 'Eberpine', 'Reserpur', 'Residine', 'Resocalm', 'Rezerpin', 'Sedaraupin', 'Sedaraupina', 'Serfolia', 'Serolfia', 'Serpaloid', 'Serpasol', 'Serpazol', 'Serpentil', 'Serpentina', 'Serpicon', 'Serpiloid', 'Serpogen', 'Triserpin', 'Sandron', 'Sedserp', 'Serfin', 'Serpen', 'Serpena', 'Serpoid', 'Serpone', 'Sertabs', 'Sertens', 'Sertina', 'Unilord', 'Roxel', 'Diupres 250', 'Diupres 500', 'l-Carpserp', 'Vio-Serpine', 'SK-Reserpine', 'Hydroserpine Plus', 'T-Serp', 'Chloroserp-250', 'Chloroserp-500', 'Chloroserpin-250', '3,4,5-Trimethoxybenzoyl methyl reserpate', 'Chloroserpine-500', 'Hydro-Reserpine-25', 'Hydro-Reserpine-50', 'Metatensin', 'Resperin', 'Serpipur', 'Ryser', 'Tempo-Reserpina', 'R-e-s', 'Caswell No. 722A', 'ENT 50146', 'Rcra waste number U200', 'NCI-C50157', 'V-Serp', 'Usaf cb-27', 'CCRIS 550', 'H 520', 'HSDB 213', 'Raunova', 'Residin', 'Serpivate', 'Serpasil premix', 'Reserpina [INN-Spanish]', 'EINECS 200-047-9', 'UNII-8B1QWR724A', 'Cardioserpin', 'Hypertensan', 'NSC-59272', 'Orthoserpina', 'Pressimedin', 'Tensionorme', 'Adelfan', 'Adelphin', 'Alkaserp', 'Ascoserp', 'Banisil', 'Brinderdin', 'Briserine', 'Darebon', 'Ebserpine', 'Elfanex', 'Hexaplin', 'Hydropres', 'Idoserp', 'Modenol', 'Neoslowten', 'Perskleran', 'Raudixin', 'Reserutin', 'Resperine', 'Salupres', 'Seominal', 'Serp-AFD', 'Serpilum', 'Supergan', 'Tensanyl', 'Tensional', 'Terbolan', 'Transerpin', 'Tylandril', 'Abesta', 'Abicol', 'EPA Pesticide Chemical Code 123101', 'NSC 237659', 'NSC-237659', 'BRN 0102014', '8B1QWR724A', 'Hypercal B', 'DTXSID7021237', 'CHEBI:28487', 'Renese R', 'AI3-50146', 'NSC59272', 'Serpine (pharmaceutical)', 'ENT-50146', 'CHEMBL772', 'Methyl reserpate 3,4,5-trimethoxybenzoic acid ester', 'Broserpine', 'Sederaupin', 'Serpaneurona', 'Tefaserpina', 'Tenserpinie', 'Tepserpine', 'Eberspine', 'Reserpka', 'Resiatric', 'Rivased', 'Rolserp', 'Roxynoid', 'Serpazil', 'Serpedin', 'Serpentin', 'Serpyrit', 'Sertensin', 'Serpil', 'Hypertane forte', 'Solfo serpine', 'DTXCID201237', '50-55-5 (free)', 'Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester)', '.gamma.-Serpine', 'Reserpine [USP:INN:BAN:JAN]', 'Butiserpazide-25', 'UNIPRES COMPONENT RESERPINE', 'Marnitension simple', 'DRALSERP COMPONENT RESERPINE', 'NAQUIVAL COMPONENT RESERPINE', 'REGROTON COMPONENT RESERPINE', '4-25-00-01319 (Beilstein Handbook Reference)', 'HYDROPRES COMPONENT RESERPINE', 'RENESE-R COMPONENT RESERPINE', 'HYDRAP-ES COMPONENT RESERPINE', 'CAM-AP-ES COMPONENT RESERPINE', 'METATENSIN COMPONENT RESERPINE', 'SALUTENSIN COMPONENT RESERPINE', 'SER-A-GEN COMPONENT RESERPINE', 'SER-AP-ES COMPONENT RESERPINE', 'Metatensin #2', 'Metatensin #4', 'H.R.-50 COMPONENT RESERPINE', 'HYDROMOX R COMPONENT RESERPINE', 'MFCD00005091', 'RESERPINE COMPONENT OF UNIPRES', '11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', 'component of Naquival', 'component of Regroton', 'DIUTENSEN-R COMPONENT RESERPINE', 'Hydropres 25', 'Hydropres 50', 'RESERPINE COMPONENT OF DRALSERP', 'RESERPINE COMPONENT OF NAQUIVAL', 'RESERPINE COMPONENT OF REGROTON', 'RESERPINE COMPONENT OF RENESE-R', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', 'HYDRO-RESERP COMPONENT RESERPINE', ""methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", 'RESERPINE COMPONENT OF HYDROPRES', 'component of Renese R', 'DEMI-REGROTON COMPONENT RESERPINE', 'RESERPINE COMPONENT OF CAM-AP-ES', 'RESERPINE COMPONENT OF HYDRAP-ES', 'RESERPINE COMPONENT OF METATENSIN', 'RESERPINE COMPONENT OF SALUTENSIN', 'RESERPINE COMPONENT OF SER-A-GEN', 'RESERPINE COMPONENT OF SER-AP-ES', 'component of Metatensin', 'gammaserpine', 'nembuserpin', 'NCGC00091250-04', 'RESERPINE COMPONENT OF H.R.-50', 'RESERPINE COMPONENT OF HYDROMOX R', 'RESERPINE COMPONENT OF DIUTENSEN-R', 'RESERPINE COMPONENT OF HYDRO-RESERP', 'RESERPINE COMPONENT OF DEMI-REGROTON', 'SERPASIL-ESIDRIX COMPONENT RESERPINE', 'neo-serp', 'RESERPINE (IARC)', 'RESERPINE [IARC]', 'component of Butiserpazide', 'Reserpina (INN-Spanish)', 'RESERPINE COMPONENT OF SERPASIL-ESIDRIX', 'SERPASIL-APRESOLINE COMPONENT RESERPINE', 'RESERPINE (MART.)', 'RESERPINE [MART.]', 'Hydroserpine #1', 'RESERPINE (USP-RS)', 'RESERPINE [USP-RS]', 'RESERPINE COMPONENT OF SERPASIL-APRESOLINE', '3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate', 'Yohimban-16-carboxylic acid,11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)-', 'C33H40N2O9', 'HYDROSERPINE PLUS (R-H-H) COMPONENT RESERPINE', 'VIXO', 'Hydro-Fluserpine #1', 'RESERPINE (EP MONOGRAPH)', 'RESERPINE [EP MONOGRAPH]', 'RESERPINE COMPONENT OF HYDROSERPINE PLUS (R-H-H)', 'l -Carpserp', 'RESERPINE (USP MONOGRAPH)', 'Reserpine (USP:INN:BAN:JAN)', 'RESERPINE [USP MONOGRAPH]', '3,5-Trimethoxybenzoyl methyl reserpate', 'Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-', 'methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-bis(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate', 'SMR000059122', 'Apoplon (TN)', 'Methylreserpate 3,4,5-trimethoxybenzoic acid', 'Methyl reserpate 3,5-trimethyloxybenzoic acid', 'Methyl reserpate 3,5-trimethoxybenzoic acid ester', 'Methyl reserpate 3,4,5-trimethoxybenzoate (ester)', 'Methylreserpate 3,4,5-Trimethoxybenzoic acid ester', 'RCRA waste no. U200', 'Trichlortensin', 'Hiposepil', 'Serathide', 'Serpazide', 'Rezide', 'Salazide-Demi', 'Tri-Hydroserpine', 'WLN: T F6 D5 C666 EM ON&&TTTJ HO1 SOVR CO1 DO1 EO1& TO1 UVO1', 'CAS-50-55-5', 'Reserpine,(S)', 'Serpalan (TN)', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester', '3-.beta., 18-.beta.-hydroxy-11,17-.alpha.-dimethoxy-,methyl ester, 3,4,5-trimethoxybenzoate (ester)', '3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)', 'Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate', 'METHYL (3beta,16beta,17alpha,18beta,20alpha)-11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)YOHIMBAN-16-CARBOXYLATE', 'Yohimban-16-carboxylic acid,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-', 'Prestwick_147', 'Reserpine, 99%', 'Spectrum_000109', 'RESERPINE [INN]', 'RESERPINE [JAN]', 'RESERPINE [MI]', '79 more names available', 'RESERPINE [HSDB]', 'Prestwick0_000875', 'Prestwick1_000875', 'Prestwick2_000875', 'Prestwick3_000875', 'Spectrum3_000894', 'Spectrum4_000989', 'Spectrum5_001415', 'RESERPINE [VANDF]', 'RESERPINUM [HPUS]', 'methyl o-(3,4,5-trimethoxybenzoyl)reserpate', 'R 0875', 'RESERPINE [WHO-DD]', 'RESERPINE [WHO-IP]', 'SCHEMBL2589', 'Lopac0_000073', 'BSPBio_000949', 'KBioGR_001397', 'KBioSS_000549', 'Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 3,4,5-trimethoxybenzoate (ester)', 'methyl dimethoxy-(3,4,5-trimethoxybenzoyl)oxy-[?]carboxylate', 'MLS002154046', 'MLS006011754', 'DivK1c_000012', 'SPECTRUM1500526', 'SPBio_002870', 'Reserpine (JP17/USP/INN)', 'AMY591', 'BPBio1_001045', 'GTPL4823', 'MEGxp0_001904', 'RESERPINE [ORANGE BOOK]', 'Yohimban-16-carboxylic acid derivative of benz(g)indolo(2,3-a)quinolizine', 'ACon1_000086', 'HMS500A14', 'KBio1_000012', 'KBio2_000549', 'KBio2_003117', 'KBio2_005685', 'KBio3_001808', 'C02AA02', 'NINDS_000012', 'QEVHRUUCFGRFIF-MDEJGZGSSA-N', 'RESERPINUM [WHO-IP LATIN]', 'HMS1570P11', 'HMS1920P04', 'HMS2092G05', 'HMS2097P11', 'HMS2234E24', 'HMS3260O07', 'HMS3413D20', 'HMS3677D20', 'HMS3714P11', 'HMS3884I21', 'Pharmakon1600-01500526', 'HY-N0480', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'Reserpine, Vetec(TM) reagent grade', 'RKL10049', 'Tox21_111107', 'Tox21_202395', 'Tox21_300537', 'Tox21_500073', 'BDBM50017712', 'HB1895', 'NSC237659', 'NSC757309', 'AKOS000277559', 'Tox21_111107_1', 'CCG-204168', 'CS-1913', 'DB00206', 'KS-5106', 'LP00073', 'NSC-757309', 'SDCCGSBI-0050061.P005', 'IDI1_000012', 'NCGC00091250-01', 'NCGC00091250-02', 'NCGC00091250-03', 'NCGC00091250-05', 'NCGC00091250-06', 'NCGC00091250-07', 'NCGC00091250-08', 'NCGC00091250-09', 'NCGC00091250-10', 'NCGC00091250-12', 'NCGC00091250-14', 'NCGC00091250-25', 'NCGC00254489-01', 'NCGC00259944-01', 'NCGC00260758-01', ""(1S,2R,3R,4aS,13bR,14aS)-methyl 2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)', 'AC-13142', 'AC-34405', 'BR164333', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'methyl 11,17alpha-dimethoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimbane-16beta-carboxylate', 'NCI60_004446', 'SBI-0050061.P004', 'EU-0100073', 'NS00000355', 'Reserpine, crystallized, >=99.0% (HPLC)', 'SW196458-3', 'UNM000011053801', 'EN300-84477', 'C06539', 'D00197', 'AB01562943_01', 'A913268', 'Q407841', 'Q-100566', 'BRD-K95921201-001-07-0', 'Methyl reserpate; 3,4,5-Trimethoxybenzoic acid ester', 'Reserpine, certified reference material, TraceCERT(R)', 'Z1251172867', 'Reserpine, European Pharmacopoeia (EP) Reference Standard', 'Reserpine Standard for LC-MS, analytical standard, for LC-MS', 'Reserpine, United States Pharmacopeia (USP) Reference Standard', 'Reserpine, Pharmaceutical Secondary Standard; Certified Reference Material', 'HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE COMPONENT RESERPINE', 'RESERPINE COMPONENT OF HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE', ""(1S,2R,3R,4aS,13bR,14aS)-methyl2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", '(3?,16?,17?,18?,20?)-11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester', '(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18- [(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxyl ic acid methyl ester', '3BETA,20ALPHA-YOHIMBAN-16BETA-CARBOXYLIC ACID, 18BETA-HYDROXY-11,17ALPHA-DIMETHOXY-, METHYL ESTER, 3,4,5-TRIMETHOXYBENZOATE', '3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-methyl ester 3,4,5-trimethoxybenzoate (ester)', 'Methyl  (3R,16S,17R,18R,20S)-11,17-dimethoxy-18-(3,4,5-trimethoxybenzoyloxy)yohimban-16-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'METHYL (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)YOHIMBAN-16-CARBOXYLATE', 'methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate', 'METHYL 18.BETA.-HYDROXY-11,17.ALPHA.-DIMETHOXY-3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE 3,4,5-TRIMETHOXYBENZOATE (ESTER).', 'METHYL 18beta-HYDROXY-11,17alpha-DIMETHOXY-3beta,20alpha-YOHIMBAN-16beta-CARBOXYLATE 3,4,5-TRIMETHOXYBENZOATE (ESTER).', 'methyl(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(3,4,5-trimethoxybenzoyl)oxy-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-', 'YOHIMBAN-16-CARBOXYLIC ACID,11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, (3BETA,16BETA,17ALPHA,18BETA,20ALPHA)-', 'Reserpine hydrochloride', '16994-56-2', 'Reserpine (hydrochloride)', 'Reserpine HCl', 'GWN3C4FTI8', 'Methyl (15R,18S,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride', 'methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride', 'UNII-GWN3C4FTI8', 'EINECS 241-074-6', 'Reserpinehydrochloride', 'SCHEMBL2699112', 'HY-N0480A', 'ZYWIWGUMKCZKOO-BQTSRIDJSA-N', 'CS-1914', 'RESERPINE HYDROCHLORIDE [WHO-DD]', 'BS-51654', 'NS00087114', 'C73268', 'Q27279318', '3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLIC ACID, 18.BETA.-HYDROXY-11,17.ALPHA.-DIMETHOXY-METHYL ESTER 3,4,5-TRIMETHOXYBENZOATE (ESTER), MONOHYDROCHLORIDE', 'YOHIMBAN-16-CARBOXYLIC ACID, 11,17-DIMETHOXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, MONOHYDROCHLORIDE, (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-', 'reserpine', 'Reserpine (hydrochloride)', '16994-56-2']"	608.273381	1.7289100000000033	both	mcedrug	pluskal_fda_drugs_5005_K21_id
QKDRXGFQVGOQKS-CRSSMBPESA-N	QKDRXGFQVGOQKS	CCOc1ccc(Cc2c(Cl)ccc(C3OC(SC)C(O)C(O)C3O)c2)cc1	CCOc1ccc(Cc2c(Cl)ccc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1	Sotagliflozin	['Sotagliflozin', '1018899-04-1', 'LX-4211', 'LX4211', 'Zynquista', 'INPEFA', 'LP-802034', 'sotagliflozina', 'sotagliflozine', 'sotagliflozinum', '(2s,3r,4r,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(methylthio)tetrahydro-2h-pyran-3,4,5-triol', 'UNII-6B4ZBS263Y', 'LX 4211', '6B4ZBS263Y', 'Sar439954', 'Sar-439954', 'Sotagliflozin (LX-4211)', 'LP 802034', 'beta-l-Xylopyranoside, methyl 5-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-1-thio-, (5S)-', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol', 'MFCD22493506', '(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(methylsulfanyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-{4-CHLORO-3-[(4-ETHOXYPHENYL)METHYL]PHENYL}-6-(METHYLSULFANYL)OXANE-3,4,5-TRIOL', 'beta-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-', 'Sotagliflozin [USAN:INN]', 'C21H25ClO5S', 'SOTAGLIFLOZIN [MI]', 'Sotagliflozin (LX4211)', 'SOTAGLIFLOZIN [INN]', 'Sotagliflozin (USAN/INN)', 'SOTAGLIFLOZIN [USAN]', 'SOTAGLIFLOZIN [WHO-DD]', 'GTPL8312', 'SCHEMBL1038287', 'CHEMBL3039507', 'A10BK06', 'DTXSID20144314', 'CHEBI:229226', 'AMY12393', 'b-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-;b-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-', 'EX-A1167', 'BDBM50235017', 's8103', 'AKOS025290846', 'CCG-268940', 'CS-1069', 'DB12713', 'AC-29890', 'AS-35202', 'BL161424', 'HY-15516', 'NS00073087', 'D10669', 'EN300-7399851', 'A852129', 'Q27088840', 'methyl (5S)-5-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-thio-beta-L-xylopyranoside', '(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-tetrahydro-6-(methylthio)-2H-pyran-3,4,5-triol;LX4211', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)- 6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol', '.BETA.-L-XYLOPYRANOSIDE, METHYL 5-C-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-THIO-, (5S)-', 'Lfl', 'METHYL (5S)-5-C-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-THIO-.BETA.-L-XYLOPYRANOSIDE', 'METHYL (5S)-5-C-(4-CHLORO-3-((4-ETHOXYPHENYL)METHYL)PHENYL)-1-THIO-beta-L-XYLOPYRANOSIDE', 'Sotagliflozin', 'Sotagliflozin', '1018899-04-1']	424.111123	2.54606	negative	mcedrug	pluskal_fda_drugs_5005_K21_id
INYYVPJSBIVGPH-QHRIQVFBSA-N	INYYVPJSBIVGPH	COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O	COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CCN3C)CC1=O	Sinomenine	['Sinomenine', '115-53-7', 'Kukoline', 'Cucoline', 'Coculine', 'Sabianine A', 'CCRIS 1550', 'morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (9alpha,13alpha,14alpha)-', 'CHEBI:9163', 'CHEMBL248095', '63LT81K70N', '(1R,9S,10R)-3-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one', '(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one', '(9alpha,13alpha,14alpha)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one', 'SR-05000002170', 'EINECS 204-094-6', 'BRN 0095280', 'UNII-63LT81K70N', 'Sinomenine,(S)', 'SINOMENIN', 'Sinomenine (Cucoline)', 'SINOMENINE [MI]', 'Spectrum2_001242', 'Spectrum3_001134', 'Spectrum4_001981', 'Spectrum5_001621', 'UPCMLD-DP085', '7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-9-alpha,13-alpha,14-alpha-morphinan-6-one', 'SINOMENINE [WHO-DD]', 'BSPBio_002627', 'KBioGR_002508', '5-21-13-00516 (Beilstein Handbook Reference)', 'SCHEMBL363812', 'SPECTRUM1505253', 'SPBio_001144', '4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one', 'NP51', 'UPCMLD-DP085:001', 'BCBcMAP01_000195', 'KBio3_002127', 'DTXSID00871595', 'BDBM224031', 'BCP20032', 'BDBM50241298', 'CCG-39100', 'NSC785175', 's2359', 'AKOS000265568', 'AKOS015960539', 'AKOS016023715', 'AC-8025', 'NSC-785175', '9-alpha,13-alpha,14-alpha-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-', 'SMP1_000273', 'NCGC00161641-01', 'NCGC00161641-02', 'NCGC00161641-04', 'NCGC00161641-05', 'BS-42101', 'HY-15122', 'Sinomenine 100 microg/mL in Acetonitrile', 'SNM', 'CS-0003778', 'NS00018030', 'SW219295-1', 'C09643', 'Sinomenine, 0.3 mol chloroform of crystallization', 'Q7524904', 'SR-05000002170-2', 'SR-05000002170-3', 'BRD-K83459933-001-02-1', '3-(4-Fluorophenyl)-3-(toluene-4-sulfonylamino)-propionicacid', '7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one', 'MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4-HYDROXY-3,7-DIMETHOXY-17-METHYL-, (9.ALPHA.,13.ALPHA.,14.ALPHA.)-', 'Sinomenine hydrochloride', '6080-33-7', 'Sinomenine', 'Sinomenine hydrochloride', '6080-33-7']	329.162708	0.9838599999999996	positive	mcedrug	pluskal_fda_drugs_5005_K22_id
ZBNZXTGUTAYRHI-UHFFFAOYSA-N	ZBNZXTGUTAYRHI	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	Dasatinib	['Dasatinib', '302962-49-8', 'Sprycel', 'BMS-354825', 'Dasatinib anhydrous', 'BMS 354825', 'Dasatinib (anhydrous)', 'BMS354825', 'dasatinibum', 'N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE', 'anh. dasatinib', 'N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide', 'N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide', 'anhydrous dasatinib', 'Dasatinib (BMS-354825)', 'dasatinib (anh.)', 'N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide', 'BMS Dasatinib', 'UNII-X78UG0A0RN', 'X78UG0A0RN', 'DTXSID4040979', 'CHEBI:49375', 'NSC732517', 'NSC-759877', 'CHEMBL1421', 'DTXCID2020979', 'BMS-354825 HYDRATE', 'BMS 345825', 'NSC-732517', '5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)-', 'NCGC00181129-01', 'BMS 35482513', '5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-', 'BMS-354825-03', 'UNII-RBZ1571X5H', 'CHEBI:70839', 'C22H26ClN7O2S', 'DTXSID50235486', 'n-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide', 'SMR002529551', 'CAS-302962-49-8', 'NSC 759877', '302962-49-8 pound not863127-77-9', 'Dasatinib [USAN:INN]', '1N1', 'Kinome_3650', 'Dasatinib (JAN/INN)', 'DASATINIB [INN]', 'DASATINIB [MI]', 'n-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide', 'Sprycel (Bristol Meyers)', 'DASATINIB [WHO-DD]', 'SCHEMBL8226', 'Dasatinib,BMS-354825', 'MLS003915609', 'MLS004774145', 'MLS006010904', 'GTPL5678', 'BDBM13216', 'cid_3062316', 'Dasatinib (BMS-354825)?', 'DTXCID50157977', 'EX-A401', 'L01XE06', 'ZBNZXTGUTAYRHI-UHFFFAOYSA-N', '5-Thiazolecarboxamide, monohydrate', 'BCPP000263', 'HMS2043N05', 'HMS3244A05', 'HMS3244A06', 'HMS3244B05', 'HMS3265C19', 'HMS3265C20', 'HMS3265D19', 'HMS3265D20', 'HMS3654K05', 'HMS3744C11', 'Pharmakon1600-01502275', 'BCP01797', 'Tox21_112736', 'MFCD11046566', 'NSC759877', 'NSC800087', 's1021', 'AKOS015902363', 'Tox21_112736_1', 'BCP9000589', 'CCG-264779', 'CS-0100', 'DB01254', 'GS-6548', 'NSC-800087', 'SB17284', 'NCGC00181129-02', 'NCGC00181129-03', 'NCGC00181129-05', 'NCGC00181129-06', 'NCGC00181129-07', 'NCGC00181129-12', 'NCGC00181129-14', 'NCGC00181129-22', 'NCGC00481571-01', '2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide', 'AC-22749', 'BCB03_000715', 'HY-10181', 'N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide', 'AM20080877', 'D5949', 'FT-0650671', 'NS00001968', 'PA-3062316', 'SW208076-5', 'D-3307', 'D03658', 'EN300-123025', 'AB01273956-01', 'AB01273956-02', 'AB01273956_03', 'AR-270/43507994', 'Q419940', 'SR-00000000554', 'Q-101345', 'SR-00000000554-5', 'BRD-K49328571-001-05-1', 'BRD-K49328571-001-07-7', 'Z1546610486', 'N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl}amino)-1,3-thiazole-5-carboxamide', 'N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl)]-2-methyl-4-pyrimidinyl]amino)]-1,3-thiazole-5-carboxamide', 'Dasatinib (hydrochloride)', '854001-07-3', 'Dasatinib', 'Dasatinib (hydrochloride)', '854001-07-3']	487.155722	1.62697	both	mcedrug	pluskal_fda_drugs_5005_K22_id
KYHQZNGJUGFTGR-UHFFFAOYSA-N	KYHQZNGJUGFTGR	CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	proxyphylline	['proxyphylline', '603-00-9', 'Purophyllin', 'Proxiphylline', '7-(2-Hydroxypropyl)theophylline', 'Spasmolysin', 'Brontyl', 'Monophylline', 'Sigophyl', 'Theoden', 'Thean', 'Oxypropyltheophylline', 'Sanwaphyllin', 'Theon', 'Proxy-Retardoral', 'Hydroxypropyltheophylline', 'Proxylphylline', '2-Hydroxypropyl-7-theophylline', '7-(2-Hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', '1,3-Dimethyl-7-(2-hydroxypropyl)xanthine', 'Theophylline, 7-(2-hydroxypropyl)-', 'Spantin', '1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-', 'NSC 163343', '.beta.-Hydroxypropyltheophylline', '7-(b-Hydroxypropyl)theophylline', '3,7-Dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione', 'CHEMBL37390', 'MLS000069521', '13G1DMN4P0', 'DTXSID5023536', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-hydroxypropyl)-', '7-(.beta.-Hydroxypropyl)theophylline', 'NSC-163343', 'Proxiphyllinum', 'SMR000058629', '7-(.beta.-Hydroxypropyl)-1,3-dimethylxanthine', 'DTXCID603536', 'Proxifilina', 'Proxyphyllinum', 'beta-Oxypropyltheophyllin', '7-(beta-Hydroxypropyl)theophylline', 'Proxifilina [INN-Spanish]', 'Proxyphyllinum [INN-Latin]', 'Proxyphylline [INN:BAN:JAN]', 'EINECS 210-028-7', '7-(2-Hydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'UNII-13G1DMN4P0', 'Monophyllin', 'Proxyfylline', '7-(beta-Hydroxypropyl)-1,3-dimethylxanthine', 'Monophyllin (TN)', 'NCGC00016521-01', 'CAS-603-00-9', '7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione', 'Opera_ID_1170', 'Prestwick0_000890', 'Prestwick1_000890', 'Prestwick2_000890', 'Prestwick3_000890', 'Proxyphylline (JAN/INN)', 'PROXYPHYLLINE [MI]', 'PROXYPHYLLINE [INN]', 'PROXYPHYLLINE [JAN]', 'SCHEMBL35569', 'BSPBio_000680', '(+/-)-PROXYPHYLLIN', 'PROXYPHYLLINE [MART.]', 'SPBio_002899', '7-(2-Hydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione', 'PROXYPHYLLINE [WHO-DD]', 'BPBio1_000748', '7-(?-Hydroxypropyl)theophylline', 'CHEBI:32070', 'R03DA03', 'KYHQZNGJUGFTGR-UHFFFAOYSA-N', 'HMS1570B22', 'HMS2097B22', 'HMS2233E08', 'HMS3371A07', 'HMS3886C07', 'Pharmakon1600-01505915', 'AMY31757', 'HY-B1742', 'PROXYPHYLLINE [EP MONOGRAPH]', 'Tox21_110471', 'BDBM50028190', 'MFCD00022833', 'NSC163343', 'NSC759279', 'PDSP1_001132', 'PDSP2_001116', 's4932', '3,3-dimethyl-1H-purine-2,6-dione', 'AKOS015967318', 'Tox21_110471_1', 'CCG-213993', 'CS-7727', 'DB13449', 'NSC-759279', 'Proxyphylline; Monophylline, Spasmolysin', '7 BETA-HYDROXYPROPYL THEOPHYLLINE', 'NCGC00018121-02', 'NCGC00018121-03', 'NCGC00018121-07', 'NCGC00179479-01', 'AS-11774', '7-(2-hydroxypropyl)-1,3-dimethylxanthine', 'SBI-0207057.P001', '7-.BETA.-HYDROXYPROPYL THEOPHYLLINE', 'AB00513948', 'FT-0603485', 'H1430', 'NS00003035', 'DIPROPHYLLINE IMPURITY D [EP IMPURITY]', 'D01771', 'H10429', 'AB00384297_13', 'A914517', 'SR-01000003009', 'Q7252904', 'SR-01000003009-2', 'W-105265', 'BRD-A28887267-001-03-7', '1,3-DIMETHYL-7-(2-HYDROXYPROPYL)-2,6-DIOXOPURINE', '1H-Purine-2, 3,7-dihydro-1,3-dimethyl-7-(2-hydroxypropyl)-', '1H-Purine-2, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-', 'Proxyphylline, European Pharmacopoeia (EP) Reference Standard', '7-(2-Hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #', '7-(2-Hydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione(Proxyphylline)', 'Proxyphylline; 7-[(2RS)-2-Hydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; Diprophylline Imp. D (EP); Diprophylline Impurity D', 'proxyphylline', 'Proxyphylline', '603-00-9']	238.10659	0.1858599999999997	positive	mcedrug	pluskal_fda_drugs_5005_K22_id
PTOAARAWEBMLNO-KVQBGUIXSA-N	PTOAARAWEBMLNO	Nc1c2ncn(C3CC(O)C(CO)O3)c2nc(Cl)n1	Nc1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2nc(Cl)n1	Cladribine	"['Cladribine', ""2-Chloro-2'-deoxyadenosine"", '4291-63-8', 'Leustatin', '2-Chlorodeoxyadenosine', '2-CdA', 'Chlorodeoxyadenosine', 'Litak', ""ADENOSINE, 2-CHLORO-2'-DEOXY-"", 'CldAdo', ""2-Chloro-2'-deoxy-beta-adenosine"", 'mavenclad', 'Cladaribine', '2CdA', 'RWJ 26251', '2-chloro-deoxyadenosine', '2ClAdo', 'RWJ-26251', 'MLS000028377', 'Cladarabine', 'NSC-105014', 'Leustat', 'SMR000058553', '(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol', '(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol', 'DTXSID8022828', '2-chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine', 'CHEBI:567361', '47M74X9YT5', '(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol', 'MFCD00153939', 'Movectro', 'Mylinax', 'DTXCID602828', 'cladribina', 'cladribinum', 'Leustatin (TN)', 'CL9', 'CAS-4291-63-8', '2 Chlorodeoxyadenosine', 'SR-01000003063', 'NSC 105014', 'BRN 0624220', 'UNII-47M74X9YT5', 'CCRIS 9374', ""Adenosine, 2-chloro-2'-deoxy"", 'HSDB 7564', '2-Chloro-6-amino-9-(2-deoxy-beta-D-erythropentofuranosyl)purine', 'Cladribine [USAN:USP:INN:BAN]', 'Mavenclad (TN)', 'NCGC00018167-03', 'Cladribine- Bio-X', 'S1199', 'CLADRIBINE [MI]', 'RWJ-26251-000', 'CLADRIBINE [INN]', 'CLADRIBINE [JAN]', 'Opera_ID_1191', 'CLADRIBINE [HSDB]', 'CLADRIBINE [USAN]', 'CLADRIBINE [VANDF]', 'CLADRIBINE [MART.]', 'SCHEMBL3775', 'CHEMBL1619', 'CLADRIBINE [USP-RS]', 'CLADRIBINE [WHO-DD]', 'Cladribine (JAN/USP/INN)', ""2-chloro-2'-deoxy-adenosine"", 'cid_20279', 'MLS000028484', 'MLS000759397', 'MLS001077345', 'MLS001424194', 'CLADRIBINE [EMA EPAR]', 'GTPL4799', 'CLADRIBINE [ORANGE BOOK]', 'BDBM38920', 'CLADRIBINE [EP MONOGRAPH]', 'CLADRIBINE [USP IMPURITY]', 'Cladribine for peak identification', 'PTOAARAWEBMLNO-KVQBGUIXSA-N', 'CLADRIBINE [USP MONOGRAPH]', 'HMS2052K13', 'HMS2232C23', 'HMS3715F17', 'AMY22140', 'BCP02868', 'Tox21_110834', 'Tox21_300596', 'NSC-05014', 'NSC-105014-F', 'AKOS015854898', 'AKOS015892544', 'AC-7591', 'BCP9000538', 'CCG-101116', 'CS-2057', 'DB00242', 'NC00366', 'NCGC00022567-05', 'NCGC00022567-06', 'NCGC00022567-07', 'NCGC00022567-08', 'NCGC00164384-01', 'NCGC00254518-01', ""2-Chloro-2'-deoxyadenosine, antileukemic"", 'AS-12366', 'BC164318', 'BP-25407', 'HY-13599', 'NS00005088', 'SW197746-4', 'D01370', 'AB00382963-17', 'AB00382963_19', 'A826062', 'Q414030', '2-Chloro-2 inverted exclamation marka-deoxyadenosine', 'SR-01000003063-7', 'SR-01000003063-10', 'Cladribine, European Pharmacopoeia (EP) Reference Standard', '6-amino-2-chloro-9-(2-deoxy-beta-erythropentofuranosyl)purine', 'Cladribine, United States Pharmacopeia (USP) Reference Standard', '6-amino-2-chloro-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine', '(2R,3S,5R)-5-(6-Amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxalan-3-ol', '(2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol', 'Cladribine for peak identification, European Pharmacopoeia (EP) Reference Standard', ""2-Chloro-2'-deoxyadenosine;(2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol"", '24757-90-2', 'Cladribine', 'Cladribine', '4291-63-8']"	285.062867	-1.1064300000000007	both	mcedrug	pluskal_fda_drugs_5005_K22_id
DFOCUWZXJBAUSQ-URLMMPGGSA-N	DFOCUWZXJBAUSQ	COc1c2cc3c(c1)CCN(C)C3Cc1ccc(cc1)Oc1c(O)ccc(c1)CC1c3c(O2)c(OC)c(OC)cc3CCN1C	COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C	BERBAMINE	"['BERBAMINE', '(+)-Berbamine', 'd-Berbamine', '478-61-5', 'Berbenine', 'V5KM4XJ0WM', 'CHEBI:3063', 'CHEMBL504323', ""Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-"", 'NSC-121842', ""6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol"", 'berbamine hydrochloride', 'NSC-369310', 'UNII-V5KM4XJ0WM', 'CCRIS 6538', 'EINECS 207-523-5', 'NSC 121842', 'BRN 0078902', 'BERBAMINE [MI]', 'BERBAMINE [WHO-DD]', 'BERBAMINE, (+)-', 'SCHEMBL19039', '2-27-00-00891 (Beilstein Handbook Reference)', 'DTXSID40963943', 'DFOCUWZXJBAUSQ-URLMMPGGSA-N', 'HY-N0714', 'TNP00325', 'BDBM50241654', 's9141', 'AKOS015896768', 'CCG-270219', 'NCGC00017375-01', 'NCGC00017375-02', 'NCGC00017375-03', 'NCGC00142548-01', ""16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-"", ""16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS-(4aR*,16aS*))-"", 'MS-30684', 'NCI60_003398', 'CS-0009732', 'NS00043460', 'C09357', 'TERT-BUTYL1,3-BENZODIOXOL-4-YLCARBAMATE', ""Berbaman-12-ol,6',7-trimethoxy-2,2'-dimethyl-"", 'SR-05000002322', 'Q4891024', 'SR-05000002322-2', 'WLN: T-T66 CNT&J C1 HO1 IO- JT66 CNT&J C1 HO1 IO1 B1R DQ COR D1- B-18-J', 'BERBAMINE', 'Berbamine', '478-61-5']"	608.288637	2.8318600000000007	positive	mcedrug	pluskal_fda_drugs_5005_K22_id
RJQXTJLFIWVMTO-TYNCELHUSA-N	RJQXTJLFIWVMTO	COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	methicillin	['methicillin', 'Meticillin', 'Methycillin', '61-32-5', 'Methicillinum', 'Meticilina', 'Meticilline', 'Meticillinum', 'Metacillin', 'Dimocillin', 'Staphcillin', 'Meticilina [INN-Spanish]', 'Meticilline [INN-French]', 'Meticillinum [INN-Latin]', '(2,6-Dimethoxyphenyl)penicillin', '6-(2,6-Dimethoxybenzamido)penicillanic acid', 'CHEBI:6827', '(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'BRL 1241', '6beta-(2,6-dimethoxybenzamido)penicillanic acid', '2,6-dimethoxyphenyl penicillin', 'Meticillina', 'Q91FH1328A', 'Celbenin', '(2S,5R,6R)-6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Meticillina [DCIT]', 'Methcillin', 'Meticillin [INN]', 'Methicillin [USAN]', 'HSDB 3121', 'Meticillin [INN:BAN]', 'EINECS 200-505-8', 'Penicillin, (2,6-dimethoxyphenyl)-', 'UNII-Q91FH1328A', '(2S,5R,6R)-6-(2,6-DIMETHOXYBENZAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((2,6-dimethoxybenzoyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', 'Spectrum_000993', 'Spectrum2_001965', 'Spectrum3_000494', 'Spectrum4_000878', 'Spectrum5_001600', 'METICILLIN [HSDB]', 'CHEMBL575', 'Epitope ID:139649', 'METHICILLIN [VANDF]', 'SCHEMBL4898', 'METICILLIN [WHO-DD]', 'BSPBio_001987', 'KBioGR_001575', 'KBioSS_001473', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-', '6-(2,3-Dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'DivK1c_000100', 'SPBio_002089', 'DTXSID6023284', 'GTPL12264', 'KBio1_000100', 'KBio2_001473', 'KBio2_004041', 'KBio2_006609', 'KBio3_001487', 'NINDS_000100', 'RJQXTJLFIWVMTO-TYNCELHUSA-N', 'BDBM50103523', '6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'AKOS030530774', 'DB01603', 'IDI1_000100', '(2S,5R,6R)-6-{[(2,6-dimethoxyphenyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2,6-dimethoxybenzamido)-3,3,-dimethyl-7-oxo-', 'MII', 'SBI-0051440.P003', 'HY-121544', 'MRSA Selective Supplement, for microbiology', 'CS-0082724', 'NS00005780', 'C07177', 'EN300-19748934', 'Q409262', 'BRD-K34388247-236-02-5', '(2S,5R,6R)-6-[(2,6-dimethoxybenzene)amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Methicillin (sodium salt)', '132-92-3', 'methicillin', 'Methicillin (sodium salt)', '132-92-3']	380.104207	-0.0304299999999982	both	mcedrug	pluskal_fda_drugs_5005_K22_id
OROAFUQRIXKEMV-LDADJPATSA-N	OROAFUQRIXKEMV	CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1	CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1	Eprosartan	['Eprosartan', '133040-01-4', 'Teveten', 'SK&F 108566', 'SK&F-108566', '(E)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid', '(E)-4-((2-Butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-en-1-yl)-1H-imidazol-1-yl)methyl)benzoic acid', 'CHEMBL813', 'SK-108566', '2KH13Z0S0Y', 'CHEBI:4814', '(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid', '(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid', '4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', '4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid', '4-[[2-butyl-5-[(E)-3-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid', '[3H]eprosartan', '[3H]-eprosartan', '4-({2-butyl-5-[(1E)-2-carboxy-2-(thiophen-2-ylmethyl)eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', 'Teveten; SK&F108566', 'NCGC00164557-01', 'Eprosartan (USAN/INN)', 'UNII-2KH13Z0S0Y', 'Eprozar', 'Eprosartan [USAN:INN:BAN]', 'SR-05000001450', 'HSDB 7521', '[3H]SK&F 108566', 'EPROSARTAN [MI]', 'EPROSARTAN [INN]', 'EPROSARTAN [HSDB]', 'EPROSARTAN [USAN]', 'EPROSARTAN [VANDF]', 'SCHEMBL4025', 'EPROSARTAN [WHO-DD]', 'GTPL588', 'BIDD:GT0030', 'GTPL3940', 'DTXSID0022989', 'CHEBI:94094', '4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid', 'OROAFUQRIXKEMV-LDADJPATSA-N', 'BCPP000239', 'HMS2089O10', 'BCP02353', 'BDBM50011977', 'AKOS005552473', 'BCP9000656', 'DB00876', 'SKB 108566', 'NCGC00164557-06', 'NCGC00164557-11', 'NCGC00164557-13', '(E)-4-((2-butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-enyl)-1H-imidazol-1-yl)methyl)benzoic acid', '1ST10510', '2-Thiophenepropanoic acid, alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-lH-imidazol-5-yl)methylene)-, (E)-', 'BS-20679', 'HY-117743', 'CS-0067582', 'NS00000388', 'C07467', 'D04040', 'AB01275448-01', 'AB01275448_02', 'EN300-7397751', 'L000248', 'Q784717', 'J-006289', 'SR-05000001450-1', 'BRD-K67977190-066-01-5', '(E)-2-BUTYL-1-(P-CARBOXYBENZYL)-.ALPHA.-2-THENYLIMIDAZOLE-5-ACRYLIC ACID', '(alphaE)-alpha-[[2-Butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophenepropanoic Acid', '(E)-alpha-[[2-Butyl-1-[(4-carboxyphenyl)-methyl]-1H-imidazol-5-yl]methylene]-2-thiophene Propanoic Acid', '(E)-alpha-[[2-butyl-1-[(4carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophene propanoic acid', '2-THIOPHENEPROPANOIC ACID, .ALPHA.-((2-BUTYL-1-((4-CARBOXYPHENYL)METHYL)-LH-IMIDAZOL-5-YL)METHYLENE)-, (E)-', '2-Thiophenepropanoic acid, alpha-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (alphaE)-', '4-({2-butyl-5-[(1E)-2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', 'EPROSARTAN MESYLATE', '144143-96-4', 'Eprosartan mesilate', 'eprosartan methanesulfonate', 'Eprosartan Monomethanesulfonate', 'SK&F 108566-J', 'Eprosartan (mesylate)', 'UNII-8N2L1NX8S3', 'SK&F-108566-J', '8N2L1NX8S3', 'DTXSID7044217', 'CHEBI:48409', '(E)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulfonate', 'DTXCID5024217', 'Eprosartan mesylate (USAN)', 'TEVETEN HCT COMPONENT EPROSARTAN MESYLATE', '2-Thiophenepropanoic acid, alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-, (E)-, monomethanesulfonate', '4-({2-butyl-5-[(1E)-2-carboxy-2-(thiophen-2-ylmethyl)eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid; methanesulfonic acid', '4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid;methanesulfonic acid', 'EPROSARTAN MESYLATE COMPONENT OF TEVETEN HCT', 'EPROSARTAN MESYLATE [USAN]', 'EPROSARTAN MESILATE (MART.)', 'EPROSARTAN MESILATE [MART.]', 'SKF-108566J', 'EPROSARTAN MESYLATE (USP-RS)', 'EPROSARTAN MESYLATE [USP-RS]', '(E)-4-((2-Butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-en-1-yl)-1H-imidazol-1-yl)methyl)benzoic acid methanesulfonic acid salt', '(E)-alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonate', '2-Thiophenepropanoic acid, alpha-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (alphaE)-, methanesulfonate (1:1)', 'EPROSARTAN MESYLATE (USP MONOGRAPH)', 'EPROSARTAN MESYLATE [USP MONOGRAPH]', 'CAS-144143-96-4', 'Eprosartan mesylate [USAN:BAN]', 'Futuran', 'Navixen', 'Regulaten', 'Tevetenz', 'Epro-sartan mesylate dihydrate', 'MFCD08141807', 'Eprosartanmesylate', 'Teveten SB', '2-Thiophenepropanoic acid, ?-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (E)-, monomethanesulfonate; 2-Thiophenepropanoic acid, ?-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (?E)-, monomethanesulfonate; Eprosartan Mesylate; Eprosartan methanesulfonate; SKF 108566J', '4-((2-butyl-5-((1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl)-1H-imidazol-1-yl)methyl)benzoic acid methanesulfonate', '4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid methanesulfonate', 'Teveten (TN)', 'SCHEMBL41396', 'CHEMBL1200987', 'HMS3262B17', 'HMS3885B05', 'EPROSARTAN MESYLATE [VANDF]', 'Tox21_112186', 'Tox21_500808', 'EPROSARTAN MESILATE [WHO-DD]', 'HY-15834A', 's4102', 'AKOS015994738', 'Eprosartan mesylate, >=98% (HPLC)', 'Tox21_112186_1', 'AM84399', 'CCG-222112', 'KS-1233', 'EPROSARTAN MESYLATE [ORANGE BOOK]', 'NCGC00167505-02', 'NCGC00261493-01', 'EPROSARTAN MONOMETHANESULFONATE [MI]', 'E1161', 'SW219286-1', 'D02082', 'A808180', 'J-007923', 'SR-05000001450-2', 'Q27121190', 'Eprosartan mesylate, United States Pharmacopeia (USP) Reference Standard', '(E)-2-BUTYL-1-(P-CARBOXYBENZYL)-.ALPHA.-2-THENYLIMIDAZOLE-5-ACRYLIC ACID, MONOMETHANESULFONATE', '(E)-2-BUTYL-1-(P-CARBOXYBENZYL)-.ALPHA.-2-THENYLIMIDAZOLE-5-ACRYLIC ACID, MONOMETHANESULPHONATE', '(E)-2-BUTYL-1-(P-CARBOXYBENZYL)-alpha-2-THENYLIMIDAZOLE-5-ACRYLIC ACID, MONOMETHANESULPHONATE', '2-THIOPHENEPROPANOIC ACID, .ALPHA.-((2-BUTYL-1-((4-CARBOXYPHENYL)METHYL)-1H-IMIDAZOL-5-YL)METHYLENE)-, (E)-, MONOMETHANESULFONATE', '2-THIOPHENEPROPANOIC ACID, .ALPHA.-((2-BUTYL-1-((4-CARBOXYPHENYL)METHYL)-1H-IMIDAZOL-5-YL)METHYLENE)-, (E)-, MONOMETHANESULPHONATE', '2-THIOPHENEPROPANOIC ACID, alpha-((2-BUTYL-1-((4-CARBOXYPHENYL)METHYL)-1H-IMIDAZOL-5-YL)METHYLENE)-, (E)-, MONOMETHANESULPHONATE', '2-Thiophenepropanoic Acid, alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-,(E)-, Monomethanesulfonate', '4-[[2-Butyl-5-[(E)-2-carboxy-3-(2-thienyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid; methanesulfonic acid', 'Eprosartan mesylate|SK&F 108566|(?E)-?-[[2-Butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophenepropanoic acid methanesulfonate', 'Eprosartan', 'Eprosartan (mesylate)', '144143-96-4']	424.145678	4.470850000000003	both	mcedrug	pluskal_fda_drugs_5005_K22_id
PWKSKIMOESPYIA-BYPYZUCNSA-N	PWKSKIMOESPYIA	CC(=O)NC(CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)O	N-Acetyl-L-cysteine	['N-Acetyl-L-cysteine', 'acetylcysteine', '616-91-1', 'N-Acetylcysteine', 'mercapturic acid', 'Acetadote', 'L-Acetylcysteine', 'Broncholysin', 'Mucomyst', 'Fluimucetin', 'N-Acetyl-cysteine', 'Fluimucil', 'Parvolex', 'Respaire', 'Acetein', 'Flumucetin', 'Fluprowit', 'Airbron', 'Brunac', 'Fabrol', 'Mucosil', 'L-Cysteine, N-acetyl-', 'Fluimicil Infantil', 'N-Acetyl cysteine', 'Acetilcisteina', 'Acetylcysteinum', 'Mucosolvin', 'Syntemucol', 'Lysomucil', 'Mucofilin', 'acetyl cysteine', 'Inspir', 'Tixair', 'Mucolyticum Lappe', 'Mucolytikum Lappe', 'N-Acetyl-3-mercaptoalanine', '(R)-2-Acetamido-3-mercaptopropanoic acid', 'Mucolyticum', 'Cetylev', 'Exomuc', 'Neo-fluimucil', 'Ac-Cys-OH', 'Cysteine, N-acetyl-, L-', 'Mucolyticum-Lappe', 'N-Acetyl-L-(+)-cysteine', 'NAC-TB', 'Acetyl-L-cysteine', 'component of Naxid', 'Mercapturic acid, (R)-', 'Fluatox', 'Fluimicil', 'LNAC', 'Mucolator', 'Flumil', 'Mucret', '(R)-mercapturic acid', 'Muco sanigen', 'Oristar nalc', '(2R)-2-acetamido-3-sulfanylpropanoic acid', 'MUCOSIL-10', 'MUCOSIL-20', 'N-acetyi-l-cysteine', 'L-alpha-Acetamido-beta-mercaptopropionic acid', 'CCRIS 3764', 'Mucocedyl', 'N-acetyl-(R)-cysteine', 'NSC 111180', 'UNII-WYQ7N0BPYC', 'WYQ7N0BPYC', 'HSDB 3003', 'EINECS 210-498-3', '(2R)-2-Acetamido-3-sulfanyl-propanoic acid', 'Acetylcysteinum [INN-Latin]', 'Acetilcisteina [INN-Spanish]', 'Ilube (eye drops)', 'N-A-C Sustain', 'NSC-111180', '(r)-n-acetylcysteine', 'DTXSID5020021', 'CHEBI:28939', 'MFCD00004880', 'cysteine, N-acetyl-', 'RK-0202', 'DTXCID4021', 'MLS000028419', '(R)-2-acetylamino-3-mercaptopropanoic acid', '(2R)-2-acetylamino-3-sulfanylpropanoic acid', 'NSC111180', 'NCGC00022304-05', 'N-Acetyl-L-cysteine hydrochloride', 'SMR000058377', 'Acetylcysteine [USAN:USP:INN:BAN:JAN]', 'ACETYLCYSTEINE (II)', 'ACETYLCYSTEINE [II]', 'Acetylcysteinum (INN-Latin)', 'Acetilcisteina (INN-Spanish)', 'ACETYLCYSTEINE (MART.)', 'ACETYLCYSTEINE [MART.]', 'ACETYLCYSTEINE (USP-RS)', 'ACETYLCYSTEINE [USP-RS]', 'Ilube', 'N-acetylcystein', 'ACETYLCYSTEINE (EP MONOGRAPH)', 'ACETYLCYSTEINE [EP MONOGRAPH]', 'N Acetylcysteine', 'ACETYLCYSTEINE (USP MONOGRAPH)', 'ACETYLCYSTEINE [USP MONOGRAPH]', 'Acid, Mercapturic', 'Acetylcysteine (USAN:USP:INN:BAN:JAN)', 'CAS-616-91-1', 'N Acetyl L cysteine', 'N-Acetyl-N-Cysteine', 'SR-01000075439', 'Acetylcysteine Ph. Eur.', 'DTXSID8048105', 'AcCys', 'N-acetyl-l-cys', 'Sodium 2-acetamido-3-mercaptopropionate', 'Tris-NAC', 'SC2', 'N-acetyl-L-cystein', 'Naxid (Salt/Mix)', 'N-Acety-L-Cysteine', 'Acetyl Cysteine,(S)', 'Acetylcysteine Injection', 'Opera_ID_452', 'MUCOMYST (TN)', 'Spectrum2_000086', 'Spectrum3_000287', 'Spectrum4_000137', 'Spectrum5_000764', 'CHEMBL600', 'NAC & TNF', 'ACETYLCYSTEINE [MI]', 'SCHEMBL5292', '(2R)-2-(acetylamino)-3-sulfanylpropanoic acid', 'ACETYLCYSTEINE [INN]', 'ACETYLCYSTEINE [JAN]', 'Lopac0_000081', 'ACETYLCYSTEINE [HSDB]', 'ACETYLCYSTEINE [USAN]', 'BSPBio_001794', 'KBioGR_000554', 'MLS001076125', 'MLS006011563', 'ACETYLCYSTEINE [VANDF]', 'SPECTRUM1500105', 'SPBio_000012', 'ACETYL CYSTEINE [INCI]', 'ACETYLCYSTEINE [WHO-DD]', 'Acetylcysteine(N-acetylcysteine)', 'BRONCHOLYSIN (MUCOLYTIC)', 'DTXCID6028076', 'CHEBI:22198', 'GTPL10945', 'KBio3_001294', 'N-Acetyl-L-cysteine, USP grade', 'R05CB01', 'S01XA08', 'V03AB23', 'Acetylcysteine (JP17/USP/INN)', 'HMS1920A11', 'HMS2091G11', 'HMS2234J22', 'HMS3260A04', 'HMS3655G11', 'HMS3715D03', 'HMS3884E04', 'HY-B0215', '2-Acetylamino-3-mercapto-propionate', 'ACETYLCYSTEINE [ORANGE BOOK]', 'Tox21_110877', 'Tox21_201078', 'Tox21_500081', 'acetylcysteine (n-acetyl-l-cysteine)', 'BDBM50420190', 'CCG-38902', 's1623', 'AKOS015841009', 'Tox21_110877_1', 'CCG-204176', 'DB06151', 'GS-3121', 'LP00081', 'SDCCGSBI-0050069.P002', '(R)-2-Acetamido-3-mercaptopropanoicacid', 'NCGC00015086-04', 'NCGC00022304-03', 'NCGC00022304-04', 'NCGC00022304-06', 'NCGC00022304-07', 'NCGC00022304-08', 'NCGC00022304-17', 'NCGC00022304-23', 'NCGC00258631-01', 'NCGC00260766-01', 'AC-16071', 'AC-24117', 'BP-12854', 'SBI-0051272.P003', 'A0905', 'AM20100502', 'EU-0100081', 'NS00069131', 'SW199597-2', '(2R)-2-acetylamino-3-mercapto-propionic acid', 'EN300-72028', 'A 7250', 'A-1100', 'C06809', 'D00221', 'L-Cysteine, N-acetyl- & Tumor necrosis factor', 'N-Acetyl-L-cysteine, BioXtra, >=99% (TLC)', 'AB00051908_02', 'AB00382974-12', 'AB00382974_13', 'L-.alpha.-Acetamido-.beta.-mercaptopropionic acid', 'Q375613', 'J-507685', 'N-Acetyl-L-cysteine & Tumor necrosis factor (TNF)', 'N-Acetyl-L-cysteine 100 microg/mL in Acetonitrile', 'SR-01000075439-1', 'SR-01000075439-3', 'SR-01000075439-5', 'BRD-K59058747-001-20-9', 'N-Acetyl-L-cysteine, cell culture tested, BioReagent', 'N-Acetyl-L-cysteine, Vetec(TM) reagent grade, 98%', 'F1905-7178', 'Z1143441555', 'CABC898A-E48B-4E13-9F72-98D0609A1854', 'N-Acetyl-L-cysteine, SAJ special grade, 98.0-102.0%', 'N-Acetyl-L-cysteine, Sigma Grade, >=99% (TLC), powder', 'Acetylcysteine, British Pharmacopoeia (BP) Reference Standard', 'Acetylcysteine, European Pharmacopoeia (EP) Reference Standard', 'Acetylcysteine, United States Pharmacopeia (USP) Reference Standard', 'N-Acetyl-L-cysteine, Pharmaceutical Secondary Standard; Certified Reference Material', 'N-Acetyl-L-cysteine', 'Acetylcysteine', '616-91-1']	163.030314	-0.4945	missing	mcedrug	pluskal_fda_drugs_5005_K22_id
BFPSDSIWYFKGBC-UHFFFAOYSA-N	BFPSDSIWYFKGBC	COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	chlorotrianisene	"['chlorotrianisene', '569-57-3', 'TACE', 'Chlortrianizen', 'Chlortrianisestrol', 'Chlorotrianisine', 'Chlorestrolo', 'Chlorotrianizen', 'Chlortrianisen', 'Chloortrianisestrol', 'Clorotrisin', 'Hormonisene', 'Khlortrianizen', 'Clorestrolo', 'Merbentul', 'Anisene', 'Metace', 'Rianil', 'Chlortrianisoestrolum', 'Chlortrianisene', 'Chlorotrisin', 'Tri-p-anisylchloroethylene', 'Chlortrianisenum', 'Tace-fn', 'Tris(p-methoxyphenyl)chloroethylene', 'Clorotrianiseno', 'Trianisestrol', 'Chlorotrianisenum [INN-Latin]', 'Chlorotrianisenum', 'Tace (pharmaceutical)', 'Chlorotris(p-methoxyphenyl)ethylene', 'Clorotrianiseno [INN-Spanish]', 'NSC-10108', 'Ethylene, chlorotris(p-methoxyphenyl)-', ""1,1',1''-(1-Chloro-1-ethenyl-2-ylidene)-tris(4-methoxybenzene)"", 'CTA', ""4,4',4''-(2-chloroethene-1,1,2-triyl)tris(methoxybenzene)"", ""Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris(4-methoxy)-"", 'Chlorotrianisene (INN)', '1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene', 'MLS000028625', 'CHEBI:3641', 'Clorotrianisene', 'DTXSID1021299', 'Triagen', 'NCGC00016511-02', 'CAS-569-57-3', 'SMR000058658', '1-[2-chloro-1,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene', '6V5034L121', ""1,1',1''-(2-chloroethene-1,1,2-triyl)tris[4-(methyloxy)benzene]"", 'Clorotrianisene [DCIT]', 'CHLOROTRIANISENE [INN]', 'DTXCID801299', ""Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris(4-methoxy-"", ""Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy-"", 'CCRIS 4769', 'HSDB 3302', 'SR-01000721940', 'EINECS 209-318-6', 'TACE (TN)', 'BRN 1891845', 'Chlorotrianisene [Nonsteroidal oestrogens]', 'Chlorotrianisene [USP:INN:BAN]', 'Prestwick_22', 'UNII-6V5034L121', 'Spectrum_000136', ""1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)"", 'Chlorotrianisene, ~95%', 'Opera_ID_1728', 'Prestwick0_000757', 'Prestwick1_000757', 'Prestwick2_000757', 'Prestwick3_000757', 'Spectrum2_000704', 'Spectrum3_000343', 'Spectrum4_000954', 'Spectrum5_000711', 'SCHEMBL8225', 'BSPBio_000774', 'BSPBio_002005', 'CHLOROTRIANISENE [MI]', 'KBioGR_001568', 'KBioSS_000596', '4-06-00-07650 (Beilstein Handbook Reference)', 'MLS002415722', 'SPECTRUM1500181', 'SPBio_000887', 'SPBio_002713', 'CHLOROTRIANISENE [HSDB]', 'BPBio1_000852', 'GTPL7146', 'CHLOROTRIANISENE [VANDF]', 'CHEMBL1200761', 'CHLOROTRIANISENE [MART.]', 'KBio2_000596', 'KBio2_003164', 'KBio2_005732', 'KBio3_001225', 'CHLOROTRIANISENE [WHO-DD]', 'BFPSDSIWYFKGBC-UHFFFAOYSA-N', 'HMS1570G16', 'HMS1920K17', 'HMS2091C20', 'HMS2097G16', 'HMS2230L03', 'HMS3371E11', 'HMS3714G16', 'AMY40000', 'BCP13708', 'HY-B2158', 'NSC10108', 'Tox21_110466', 'Tox21_202361', 'Tox21_302897', ""Benzene, 1,1',1'-(1-chloro-1-ethenyl-2-ylidene)tris(4-methoxy)-"", 'CCG-40079', 's4629', 'CHLOROTRIANISENE [ORANGE BOOK]', 'WLN: 1OR DYGUYR DO1&R DO1', 'AKOS015960863', 'Tox21_110466_1', 'DB00269', 'NCGC00016511-01', 'NCGC00016511-03', 'NCGC00016511-04', 'NCGC00016511-05', 'NCGC00016511-06', 'NCGC00016511-08', 'NCGC00091333-01', 'NCGC00091333-02', 'NCGC00091333-03', 'NCGC00256381-01', 'NCGC00259910-01', 'AC-12512', 'BS-17089', 'SBI-0051309.P003', 'AB00051941', 'CS-0020308', 'FT-0632409', 'NS00001052', 'C75668', 'D00269', 'A899783', 'Q5103213', 'SR-01000721940-2', 'SR-01000721940-3', ""1,1',1''(1-Chloro-1-ethenyl-2-ylidene)tris[4-methoxybenzene]"", '1-[2-Chloro-1,2-bis(4-methoxyphenyl)vinyl]-4-methoxybenzene #', ""Benzene,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy-"", 'chlorotrianisene', 'Chlorotrianisene', '569-57-3']"	380.117922	4.316440000000004	missing	mcedrug	pluskal_fda_drugs_5005_L3_id
LXBIFEVIBLOUGU-DPYQTVNSSA-N	LXBIFEVIBLOUGU	OCC1NCC(O)C(O)C1O	OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O	Migalastat	['Migalastat', '1-deoxygalactonojirimycin', '108147-54-2', '(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol', 'DDIG', '1-Deoxygalactostatin', 'D-Galactitol, 1,5-dideoxy-1,5-imino-', 'UNII-C4XNY919FW', 'C4XNY919FW', 'GR181413A', 'CHEMBL110458', '108147-54-2 (free base)', 'GR-181413A', '1,5-Dideoxy-1,5-imino-D-galactitol', '1,5-Dideoxy-1,5-iminogalactitol', 'Migalastat [INN]', 'Migalastat [USAN:INN]', 'migalastatum', 'DEOXYGALACTONOJIRIMYCIN', 'DGJ', 'D-Galactitol, 1,5-dideoxy-1,5-imino', 'NSC658776', 'Tocris-1258', 'MIGALASTAT [MI]', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3S,4R,5S)-', 'Migalastat (USAN/INN)', 'MIGALASTAT [USAN]', 'MIGALASTAT [WHO-DD]', 'D-galacto-1-Deoxynojirimycin', '2-(Hydroxymethyl)-3,4,5-piperidinetriol hydrochloride', 'SCHEMBL1479364', 'GTPL10200', 'A16AX14', 'CHEBI:135923', 'DTXSID201022520', 'BDBM50163440', '1,5-didesoxy-l,5-imino-D-galactitol', 'DB05018', 'NCGC00025085-01', 'NCGC00686698-01', 'HY-14929', 'CS-0003641', 'NS00123341', 'D10359', 'EN300-255537', 'A937322', 'Q161613', '(2R,3S,4R,5S)-2-Hydroxymethyl-piperidine-3,4,5-triol', 'Migalastat hydrochloride', 'migalastat HCl', '75172-81-5', 'galafold', 'Amigal', '1-Deoxygalactonojirimycin Hydrochloride', 'Deoxygalactonojirimycin hydrochloride', 'Migalastat (hydrochloride)', 'UNII-CLY7M0XD20', 'CLY7M0XD20', 'Migalastat Hydrochloride [USAN]', 'AT-1001 (MIGALASTAT HYDROCHLORIDE)', '(+)-MIGALASTAT HYDROCHLORIDE', '75172-81-5 (HCl)', '(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride.', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, hydrochloride (1:1), (2R,3S,4R,5S)-', 'Galaford', 'migalastatHCl', 'Galafold (TN)', 'DEOXYGALACTONOJIRIMYCIN,HYDROCHLORIDE', '(2R,3S,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol hydrochloride', '1-Deoxygalactonojirimycin HCl', 'SCHEMBL3802618', 'CHEMBL2107355', 'DTXSID801026249', 'HY-14929A', 'MFCD00269962', 'Migalastat hydrochloride (JAN/USAN)', 'MIGALASTAT HYDROCHLORIDE [MI]', 'MIGALASTAT HYDROCHLORIDE [JAN]', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, hydrochloride, (2R,3S,4R,5S)-', 'AKOS027384247', 'AT13690', 'CS-6380', '3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, hydrochloride,[2R-(2a,3a,4a,5b)]-', 'MIGALASTAT HYDROCHLORIDE [WHO-DD]', 'MS-23080', 'MIGALASTAT HYDROCHLORIDE [ORANGE BOOK]', 'D05031', '1,5-dideoxy-1,5-imino-d-galactitol hydrochloride', 'W-203722', 'Q27275527', '(+)-(2R,3S,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol hydrochloride', '(2R,3S,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol monohydrochloride', '(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride', 'Migalastat', 'Migalastat (hydrochloride)', '75172-81-5']	163.084458	-2.9667999999999988	positive	mcedrug	pluskal_fda_drugs_5005_L3_id
SVEBYYWCXTVYCR-LBPRGKRZSA-N	SVEBYYWCXTVYCR	CCOC(=O)C(C)(N)Cc1cc(O)c(O)cc1	CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1	METHYLDOPATE	['METHYLDOPATE', '6014-30-8', 'ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate', 'Ethyl (S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate', 'alpha-Methyldopa ethyl ester', '2544-09-4', 'Methyl-L-dopa ethyl ester', '2579Z4P04J', 'starbld0001650', 'L-3-(3,4-Dihydroxyphenyl)-2-methylalanine ethyl ester', 'METHYLDOPATE [VANDF]', 'METHYLDOPATE [WHO-DD]', 'SCHEMBL297359', 'alpha-methyl-L-dopa ethyl ester', 'CHEMBL1201233', 'DTXSID8048523', 'CHEBI:94761', 'HY-B1696', 'AKOS040755118', 'ethyl 3-hydroxy-alpha-methyl-L-tyrosinate', 'MS-23396', 'CS-0013684', '3-Hydroxy-alpha-methyl-L-tyrosine ethyl ester', 'EN300-6747616', 'BRD-K82259334-003-01-9', 'Q27166546', 'L-TYROSINE, 3-HYDROXY-.ALPHA.-METHYL-, ETHYL ESTER', '(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid ethyl ester', 'METHYLDOPATE', 'Methyldopate', '6014-30-8']	239.115758	-0.0587300000000001	both	mcedrug	pluskal_fda_drugs_5005_L3_id
KVJXBPDAXMEYOA-CXANFOAXSA-N	KVJXBPDAXMEYOA	CC12CCC3C(CCC45OC4C(O)=C(C#N)CC35C)C1CCC2O	C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O	Trilostane	['Trilostane', '13647-35-3', 'Modrenal', 'Vetoryl', 'Desopan', 'Modrastane', 'Trilostano', 'Trilostanum', 'Win-24540', 'WIN 24,540', 'CHEBI:32260', 'UNII-L0FPV48Q5R', 'L0FPV48Q5R', 'Win 24540', 'DTXSID9023706', 'EINECS 237-133-0', 'Trilostanum [INN-Latin]', 'WIN 24450', 'Trilostano [INN-Spanish]', 'NSC-758904', 'Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4alpha,5alpha,17beta)-', 'DTXCID103706', '4alpha,5-Epoxy-3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile', 'MFCD00199295', 'NSC 758904', 'Trilostanum (INN-Latin)', '3,17beta-dihydroxy-4alpha,5-epoxy-5alpha-androst-2-ene-2-carbonitrile', '4-alpha,5-Epoxy-3,17-dihydroxy-5-alpha-androst-2-ene-2-carbonitrile', 'Trilostano (INN-Spanish)', '(4alpha,5alpha,17beta)-3,17-dihydroxy-4,5-epoxyandrost-2-ene-2-carbonitrile', '4-alpha-5-Epoxy-17-beta-hydroxy-3-oxo-5-alpha-androstane-2-alpha-carbonitrile', 'TRILOSTANE (MART.)', 'TRILOSTANE [MART.]', '(2-alpha,4-alpha,5-alpha,17-beta)-4,5-Epoxy-17-hydroxy-3-oxoandrostane-2-carbonitrile', 'Androstane-2-carbonitrile, 4,5-epoxy-17-hydroxy-3-oxo-, (2-alpha,4-alpha,5-alpha,17-beta)-', '(1aR,4aR,4bS,6aS,7S,9aS,9bS,11aS)-2,7-dihydroxy-4a,6a-dimethyl-1a,4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11-tetradecahydrocyclopenta[7,8]phenanthro[1,10a-b]oxirene-3-carbonitrile', '(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-4-ene-4-carbonitrile', '5-alpha-ANDROSTANE-2-alpha-CARBONITRILE, 4-alpha,5-EPOXY-17-beta-HYDROXY-3-OXO-', 'Modrenal (TN)', '(1aR,4aR,4bS,6aS,7S,9aS,9bS,11aS)-2,7-dihydroxy-4a,6a-dimethyl-1a,4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11-tetradecahydrocyclopenta[7,8]phenanthro[1,10a-b]oxirene-3-carbonitrile.', '(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile', 'Desopan (TN)', 'CAS-13647-35-3', 'Trilostane (JAN/USAN)', 'Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4.alpha.,5.alpha.,17.beta.)-', 'Trilostane [USAN:INN:BAN:JAN]', 'NCGC00274061-01', 'VETORYL CAPSULES', 'TRILOSTANE [MI]', 'TRILOSTANE [INN]', 'TRILOSTANE [JAN]', 'TRILOSTANE [USAN]', 'TRILOSTANE [VANDF]', 'Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4a,5a,17b)-', 'SCHEMBL7517', 'TRILOSTANE [WHO-DD]', 'GTPL6850', 'TRILOSTANE [GREEN BOOK]', 'CHEMBL1200907', 'TRILOSTANE [ORANGE BOOK]', 'Trilostane, >=98% (HPLC)', '4alpha,5-epoxy-17beta-hydroxy-3-oxoandrostane-2-carbonitrile', 'HMS3884A15', 'BCP04132', 'Tox21_112454', 'Tox21_302406', 'AC-927', 'BDBM50247882', 's1404', 'AKOS015964043', 'AKOS032947221', 'Tox21_112454_1', 'CCG-267803', 'CS-1707', 'DB01108', 'KS-1414', 'NCGC00255201-01', 'HY-14281', 'BCP0726000098', 'NS00018304', 'D01180', 'EN300-122374', 'AB01274788-01', 'AB01274788_02', 'A886681', 'Q907313', 'Q-201884', 'Z1541759903', '2Alpha-cyano-4alpha,5alpha-epoxyandrostan-17beta-ol-3-one', 'Trilostane; 13647-35-3; Vetoryl; Modrenal; Modrastane', '(4a,5a,17b)-3,17-Dihydroxy-4,5-epoxyandrost-2-ene-2-carbonitrile', '(4Alpha,5alpha,17beta)-4,5-epoxy-3,17-dihydroxyandrost-2-ene-2-carbonitrile', 'Trilostane', 'Trilostane', '13647-35-3']	329.199094	3.466880000000002	negative	mcedrug	pluskal_fda_drugs_5005_L3_id
HGGAKXAHAYOLDJ-FHZUQPTBSA-N	HGGAKXAHAYOLDJ	CC(O)C1C(=O)N2C(C(=O)O)=C(C3CCCO3)SC12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12	faropenem	['faropenem', 'Fropenem', '106560-14-9', 'Faropenem sodium', 'Faropenem sodium hydrate', '(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'CHEBI:51257', 'F52Y83BGH3', 'DTXSID0046430', '(+)-(5R,6S)-6-((1R)-1-Hydroxyethyl)-7-oxo-3-((2R)-tetrahydro-2-furyl)-4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid', '122547-49-3', 'NCGC00164546-02', '122547-49-3 (Na)', '(5R,6S)-6-((R)-1-Hydroxyethyl)-7-oxo-3-((R)-tetrahydrofuran-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid', 'DTXCID8026430', '6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid', 'Fropenem [INN]', '(5r,6s)-6-(1-Hydroxyethyl)-7-Oxo-3-[(2r)-Oxolan-2-Yl]-4-Thia-1-Azabicyclo[3.2.0]hept-2-Ene-2-Carboxylic Acid', 'CAS-106560-14-9', 'Faropenem [USAN:INN]', 'UNII-F52Y83BGH3', 'NCGC00164546-01', '(5R,6S)-6-((1R)-1-HYDROXYETHYL)-7-OXO-3-((2R)-TETRAHYDROFURAN-2-YL)-4-THIA-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID', 'FAROPENEM [INN]', 'FAROPENEM [MI]', 'FAROPENEM [WHO-DD]', 'SCHEMBL239381', 'CHEMBL556262', 'GTPL10808', 'HGGAKXAHAYOLDJ-FHZUQPTBSA-N', 'HY-A0035', 'Tox21_112175', 'BDBM50483324', 'compound 1 [PMID: 9216830]', 'AKOS015895072', 'Tox21_112175_1', 'DB12190', '4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-, (5R,6S)-', 'CS-0006739', 'NS00069663', 'H11961', 'A801462', 'SR-01000872591', 'J-001609', 'Q1397045', 'SR-01000872591-1', '4-THIA-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 6-((1R)-1-HYDROXYETHYL)-7-OXO-3-((2R)-TETRAHYDRO-2-FURANYL)-,(5R,6S)', 'faropenem', 'Faropenem sodium', '122547-49-3']	285.067094	0.3736999999999999	missing	mcedrug	pluskal_fda_drugs_5005_L3_id
OROAFUQRIXKEMV-LDADJPATSA-N	OROAFUQRIXKEMV	CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1	CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1	Eprosartan	['Eprosartan', '133040-01-4', 'Teveten', 'SK&F 108566', 'SK&F-108566', '(E)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid', '(E)-4-((2-Butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-en-1-yl)-1H-imidazol-1-yl)methyl)benzoic acid', 'CHEMBL813', 'SK-108566', '2KH13Z0S0Y', 'CHEBI:4814', '(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid', '(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid', '4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', '4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid', '4-[[2-butyl-5-[(E)-3-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid', '[3H]eprosartan', '[3H]-eprosartan', '4-({2-butyl-5-[(1E)-2-carboxy-2-(thiophen-2-ylmethyl)eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', 'Teveten; SK&F108566', 'NCGC00164557-01', 'Eprosartan (USAN/INN)', 'UNII-2KH13Z0S0Y', 'Eprozar', 'Eprosartan [USAN:INN:BAN]', 'SR-05000001450', 'HSDB 7521', '[3H]SK&F 108566', 'EPROSARTAN [MI]', 'EPROSARTAN [INN]', 'EPROSARTAN [HSDB]', 'EPROSARTAN [USAN]', 'EPROSARTAN [VANDF]', 'SCHEMBL4025', 'EPROSARTAN [WHO-DD]', 'GTPL588', 'BIDD:GT0030', 'GTPL3940', 'DTXSID0022989', 'CHEBI:94094', '4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid', 'OROAFUQRIXKEMV-LDADJPATSA-N', 'BCPP000239', 'HMS2089O10', 'BCP02353', 'BDBM50011977', 'AKOS005552473', 'BCP9000656', 'DB00876', 'SKB 108566', 'NCGC00164557-06', 'NCGC00164557-11', 'NCGC00164557-13', '(E)-4-((2-butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-enyl)-1H-imidazol-1-yl)methyl)benzoic acid', '1ST10510', '2-Thiophenepropanoic acid, alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-lH-imidazol-5-yl)methylene)-, (E)-', 'BS-20679', 'HY-117743', 'CS-0067582', 'NS00000388', 'C07467', 'D04040', 'AB01275448-01', 'AB01275448_02', 'EN300-7397751', 'L000248', 'Q784717', 'J-006289', 'SR-05000001450-1', 'BRD-K67977190-066-01-5', '(E)-2-BUTYL-1-(P-CARBOXYBENZYL)-.ALPHA.-2-THENYLIMIDAZOLE-5-ACRYLIC ACID', '(alphaE)-alpha-[[2-Butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophenepropanoic Acid', '(E)-alpha-[[2-Butyl-1-[(4-carboxyphenyl)-methyl]-1H-imidazol-5-yl]methylene]-2-thiophene Propanoic Acid', '(E)-alpha-[[2-butyl-1-[(4carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophene propanoic acid', '2-THIOPHENEPROPANOIC ACID, .ALPHA.-((2-BUTYL-1-((4-CARBOXYPHENYL)METHYL)-LH-IMIDAZOL-5-YL)METHYLENE)-, (E)-', '2-Thiophenepropanoic acid, alpha-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (alphaE)-', '4-({2-butyl-5-[(1E)-2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid', 'Eprosartan', 'Eprosartan', '133040-01-4']	424.145678	4.470850000000003	both	mcedrug	pluskal_fda_drugs_5005_L3_id
AYUMVPHUMFKFPJ-SBAJWEJLSA-N	AYUMVPHUMFKFPJ	CON(C)Cc1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)cc1	CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1	Sarecycline	['Sarecycline', '1035654-66-0', 'Seysara', 'Sarecycline free base', 'P005672', '94O110CX2E', 'P-005672', '(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[methoxy(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-{[methoxy(methyl)amino]methyl}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-((methoxy(methyl)amino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-((methoxymethylamino)methyl)-1,11-dioxo-, (4S,4aS,5aR,12aS)-', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-[(methoxymethylamino)methyl]-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'Sarecycline [USAN]', 'Sarecycline [USAN:INN]', 'UNII-94O110CX2E', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-((methoxymethylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4aS,5aR,12aS)-4-(Dimethylamino)-3,10,12,12a-tetrahydroxy-7-[(methoxymethylamino)methyl]-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'V7A', 'SARECYCLINE [MI]', 'SARECYCLINE [INN]', 'Sarecycline (USAN/INN)', 'SARECYCLINE [WHO-DD]', 'SCHEMBL2699170', 'CHEMBL2364632', 'SCHEMBL23247871', 'GTPL12921', 'DTXSID001027924', 'DB12035', 'WC 3035', 'NCGC00480773-02', 'HY-16770', 'CS-0012383', 'NS00072972', 'D10666', 'A896409', 'EN300-20184668', 'P 005672', 'Q25104592', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-((methoxy(methyl)amino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide', '(4S,4AS,5AR,12AS)-4-(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-7-((METHOXY(METHYL)AMINO)METHYL)-1,11-DIOXO-1,4,4A,5,5A,6,11,12AOCTAHYDROTETRACENE-2-CARBOXAMIDE', 'P005672;   (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-((methoxy(methyl)amino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;Sarecycline', 'Sarecycline Hydrochloride', '1035979-44-2', 'P005672 HCl', 'Sarecycline HCl', 'P005672 hydrochloride', 'WC3035', 'Sarecycline Hydrochloride [USAN]', 'SarecyclineP005672', 'Sarecycline (hydrochloride)', 'PO05672', 'WC-3035', 'PO-05672', '36718856JR', '1035979-44-2 (HCl)', 'P-00562', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-((methoxy(methyl)amino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride', 'Sarecycline Hydrochloride (USAN)', '2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-((methoxymethylamino)methyl)-1,11-dioxo-, hydrochloride (1:1), (4S,4aS,5aR,12aS)-', 'UNII-36718856JR', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-{[methoxy(methyl)amino]methyl}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride', 'Seysara (TN)', 'Sarecycline(P005672)', 'CHEMBL2364633', 'SCHEMBL22205222', 'EX-A185', 'DTXSID701027925', 'HY-13858A', 'MFCD24444565', 'SARECYCLINE HYDROCHLORIDE [MI]', 'AKOS027327306', 'AKOS032947249', 'AC-30259', 'AS-75307', 'SARECYCLINE HYDROCHLORIDE [WHO-DD]', 'CS-0008147', 'D10667', 'F17423', 'SARECYCLINE HYDROCHLORIDE [ORANGE BOOK]', 'J-501482', 'Q27256532', '(4S,4aS,5aR,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-[(methoxymethylamino)methyl]-1,11-dioxo-2-naphthacenecarboxamide hydrochloride', '(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-((methoxymethylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide monohydrochloride', 'Sarecycline', 'Sarecycline (hydrochloride)', '1035979-44-2']	487.195465	-0.6693399999999954	both	mcedrug	pluskal_fda_drugs_5005_L3_id
IKGXIBQEEMLURG-NVPNHPEKSA-N	IKGXIBQEEMLURG	CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	RUTIN	"['RUTIN', '153-18-4', 'rutoside', 'Phytomelin', 'Birutan', 'Quercetin 3-rutinoside', 'Myrticolorin', 'Eldrin', 'Globulariacitrin', 'Ilixanthin', 'Osyritrin', 'Paliuroside', 'Tanrutin', 'Globularicitrin', 'Rutabion', 'Sophorin', 'Rutin trihydrate', 'Bioflavonoid', 'Violaquercitrin', 'Yunxianggan', 'Rutozyd', 'Venoruton', 'Melin', 'Rutine', '3-Rhamnoglucosylquercetin', 'Birutan Forte', '3-Rutinosyl quercetin', 'Oxyritin', 'Rutosido', 'Rutosidum', 'Rutinum', 'Quercetin 3-O-rutinoside', 'Rutinic acid', 'Quercetin-3-rutinoside', 'Novarrutina', 'Violaquercetrin', 'Rutinion acid', 'Quercitin 3-rutinoside', 'Quercetol 3-rhamnoglucoside', 'C.I. 75730', 'Birutin', 'Quercetin rhamnoglucosine', 'Vitamin P', ""3,3',4',5,7-Pentahydroxyflavone-3-rutinoside"", 'Quercetin-3beta-rutinoside', 'USAF CF-5', 'Quercetin 3-rhamnoglucoside', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one', 'UNII-5G06TVY3R7', 'Rutosid', 'Rutoside [INN]', '5G06TVY3R7', 'CCRIS 7564', 'DTXSID3022326', 'CHEBI:28527', 'Quercetin 3-O-beta-D-rutinoside', 'Rutosidum [INN-Latin]', 'NSC 9220', 'NSC-9220', 'Rutosido [INN-Spanish]', 'EINECS 205-814-1', 'BRN 0075455', ""3-Rhamnoglucoside of 3,3',4',5,7-pentahydroxyflavone"", 'AI3-19098', 'CHEMBL226335', 'DTXCID802326', '5-18-05-00519 (Beilstein Handbook Reference)', 'Rutoside (INN)', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE', '3-[[6-O-(6-Deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', 'NCGC00160628-01', 'Rutosidum (INN-Latin)', 'Rutosido (INN-Spanish)', ""Flavone, 3,3',4',5,7-pentahydroxy-, 3-(O-rhamnosylglucoside)"", 'quercetin-3-O-rutinoside', 'RUTIN (USP-RS)', 'RUTIN [USP-RS]', 'Rutinoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one', '4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'RUT', 'NSC9220', ""3-RHAMNOGLUCOSIDE OF 5,7,3',4'-TETRAHYDROXYFLAVONOL"", '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one', '3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one', 'CAS-153-18-4', 'SMR000112560', 'Rutin [JAN:NF]', 'Neoisorutin', 'Not Applicable', 'Rutinoside, quercetin-3, beta-', 'hydroxyethylrutoside', 'Rutin (Rutoside)', 'Venoruton (TN)', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-mannopyranoside', 'MFCD00006830', 'Rutin,(S)', 'Rutin1541', ""3,3',4',5,7-Pentahydroxyflavone 3-rutinoside"", 'RUTIN [VANDF]', 'RUTIN [INCI]', '207671-50-9', 'RUTIN [DSC]', 'RUTIN [MI]', 'Rutoside [INN:JAN:NF]', 'RUTOSIDE [WHO-DD]', 'beta-Quercetin-3-rutinoside', 'BIDD:PXR0020', 'SCHEMBL23243', '4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'MLS000759398', 'MLS001424098', 'BIDD:ER0377', 'DivK1c_000644', 'MEGxp0_000068', 'Rutin from Sophora japonica L.', 'ACon1_000075', 'cid_5280805', 'HMS502A06', 'KBio1_000644', 'C05CA01', 'NINDS_000644', ""3,3',4',5,7-PENTAHYDROXYFLAVONE-3-RHAMNOGLUCOSIDE"", 'HMS2051B06', ""3'4'5,7-tetOH-Flavone-3-rut"", 'HY-N0148', 'Quercetin 3-O-beta-delta-rutinoside', 'Tox21_111945', 'Tox21_202602', 'BDBM50217942', 'Glucopyranoside, quercetin-3 6-O-alpha-L-rhamnopyranosyl-, beta-D', 'Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside)', 's2350', ""3,3',4',5,5',7-Hexahydroxyflavone (6-O-alpha-L-rhamnosyl-beta-D-glucoside)"", 'AKOS015895432', 'Glucopyranoside, quercetin-3 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', 'Quercetin, 3-(6-0-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)', 'Tox21_111945_1', 'CCG-100999', 'CS-5573', 'DB01698', 'DS-9708', 'NC00249', 'IDI1_000644', 'NCGC00160628-02', 'NCGC00160628-03', 'NCGC00260150-01', '4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'methyltetrahydro-2H-pyran-2-yloxy)methyl)', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3', 'NS00005273', 'R0035', 'C05625', 'D08499', 'AB00374708-09', 'tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', 'A809400', 'EN300-18388402', 'Q407857', 'SR-01000759399', '-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-', 'Q-201691', 'SR-01000759399-5', 'A8241DA0-6EC6-48BA-BD10-3F7BD61D42CE', 'BRD-K20482099-001-01-1', 'BRD-K20482099-001-11-0', 'quercetin 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]', 'QUERCETIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE', 'RUTIN (QUERCETIN-3-O-RUTINOSIDE) (CONSTITUENT OF GINKGO) [DSC]', '2-(3,4-dihydroxyphenyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-chromen-7-one', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one;Rutin', '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one', '2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-CHROMEN-4-ONE-3-YL 6-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOSIDE', '4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]-oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-', 'RUTIN', 'Rutin', '153-18-4']"	610.153385	-3.907699999999999	both	mcedrug	pluskal_fda_drugs_5005_L3_id
DOUYETYNHWVLEO-UHFFFAOYSA-N	DOUYETYNHWVLEO	CC(C)Cn1cnc2c1c1ccccc1nc2N	CC(C)Cn1cnc2c1c1ccccc1nc2N	IMIQUIMOD	['IMIQUIMOD', '99011-02-6', 'Aldara', 'Zyclara', '1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine', '1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine', 'Beselna', '9050-31-1', '4-Amino-1-isobutyl-1H-imidazo[4,5-c]quinoline', 'R 837', 'Zartra', '1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine', 'Imiquimod acetate', '4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline', 'R-837', 'S-26308', 'TMX-101', 'Imiquimodum', '(Hydroxypropyl)methyl cellulose phthalate', 'C14H16N4', 'UNII-P1QW714R7M', 'MFCD00866946', 'S26308', '1-(2-Methylpropyl)-1H-imidazole[4,5-c]quinoline-4-amine', 'NSC-369100', 'NSC-759651', 'P1QW714R7M', 'DTXSID7041047', 'CHEBI:36704', 'HSDB 8129', 'TMX 101', 'CHEMBL1282', '1-isobutylimidazo[4,5-c]quinolin-4-amine', '1H-Imidazo(4,5-c)quinolin-4-amine, 1-(2-methylpropyl)-', '1H-Imidazo[4,5-c]quinolin-4-amine, 1-(2-methylpropyl)-', 'DTXCID5021047', '1-isobutyl-1H-imidazo(4,5-c)quinolin-4-amine', 'NSC369100', 'NSC 369100', 'NSC 741062', 'NSC 759651', 'NCGC00070736-02', 'IMIQUIMOD (MART.)', 'IMIQUIMOD [MART.]', 'IMIQUIMOD (USP-RS)', 'IMIQUIMOD [USP-RS]', 'IMIQUIMOD (USP MONOGRAPH)', 'IMIQUIMOD [USP MONOGRAPH]', 'Aldara (TN)', 'CAS-99011-02-6', 'S 26308', 'SR-01000611320', '1-(2-methylpropyl)-1H-imidazo(4,5-c)quinolin-4-amine', 'Imiquimod [USAN:INN:BAN]', 'Vyloma', 'MTD-39', 'Imiquimod,(S)', 'Imiquimod- Bio-X', '6T0', 'Zyclara (TN)', 'DZ-2636', 'R837', 'IMIQUIMOD [INN]', 'IMIQUIMOD [JAN]', 'IMIQUIMOD [MI]', 'IMIQUIMOD [USAN]', 'IMIQUIMOD [VANDF]', 'Cellulose, hydrogen 1,2-benzenedicarboxylate, 2-hydroxypropyl methyl ether', 'IMIQUIMOD [WHO-DD]', 'Imiquimod (JAN/USP/INN)', 'SCHEMBL26136', 'IMIQUIMOD [EMA EPAR]', 'MLS000083577', 'BIDD:GT0859', 'GTPL5003', 'IMIQUIMOD [ORANGE BOOK]', 'D06BB10', 'DOUYETYNHWVLEO-UHFFFAOYSA-N', 'HMS2090M14', 'HMS2232G07', 'HMS3373B13', 'HMS3715N19', 'HMS3747A13', 'Pharmakon1600-01502351', 'BCP05151', 'HY-B0180', 'Tox21_110985', 'AC-529', 'BDBM50240849', 'HB3109', 'NSC741062', 'NSC759651', 'NSC811538', 's1211', 'Imiquimod - CAS 99011-02-6', 'Imiquimod, >=98% (HPLC), solid', 'AKOS005507352', 'Tox21_110985_1', '1H-Imidazo[4, 1-(2-methylpropyl)-', 'CCG-208015', 'CS-2058', 'DB00724', 'KS-5218', 'NSC-811538', 'YH44175', 'Imiquimod 100 microg/mL in Acetonitrile', 'NCGC00070736-03', 'NCGC00070736-04', 'BI164576', 'SMR000048307', 'SY017571', 'FT-0602727', 'I0747', 'NS00006714', 'D02500', '1-isobutyl-1H-imidazo [4,5-c]quinolin-4-amine', '1-isobutyl-1H-imidazo[4,5-c]quinoline-4-amine', 'AB00399298-05', 'AB00399298-06', 'AB00399298-07', 'AB00399298_08', 'AB00399298_09', 'EN300-6477856', '1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-ylamine', 'A845945', 'Q423417', '1-(2-methylpropyl)-4-imidazo[4,5-c]quinolinamine', 'SR-01000611320-2', 'SR-01000611320-3', 'BRD-K26657438-001-01-2', 'BRD-K26657438-001-13-7', '1-(2-methylpropyl)-1Himidazo[4,5-c]quinolin-4-amine', '4-Amino-1-(2-methylpropyl)-1H-imidazo(4,5-c)quinoline', 'Z2588038940', '1-(2-methylpropyl)-1H-imidazo[4,5-c]-quinolin-4-amine', 'Imiquimod, United States Pharmacopeia (USP) Reference Standard', 'IMIQUIMOD', 'Imiquimod', '99011-02-6']	240.137497	1.58525	positive	mcedrug	pluskal_fda_drugs_5005_L4_id
ZZUFCTLCJUWOSV-UHFFFAOYSA-N	ZZUFCTLCJUWOSV	NS(=O)(=O)c1c(Cl)cc(NCc2ccco2)c(C(=O)O)c1	NS(=O)(=O)c1c(Cl)cc(NCc2ccco2)c(C(=O)O)c1	furosemide	"['furosemide', '54-31-9', 'Frusemide', 'Lasix', 'Furanthril', 'Furosemid', 'Errolon', 'Fusid', 'Aisemide', 'Beronald', 'Desdemin', 'Frusemin', 'Fuluvamide', 'Furanthryl', 'Furantril', 'Fursemide', 'Lowpstron', 'Macasirool', 'Prefemin', 'Rosemide', 'Trofurit', 'Fulsix', 'Furesis', 'Katlex', 'Lasilix', 'Radonna', 'Seguril', 'Transit', 'Lasex', 'Salix', 'Urex', 'Marsemide', 'Eutensin', 'Frusetic', 'Fursemid', 'Logirene', 'Oedemex', 'Promedes', 'Frusid', 'Lazix', 'Mirfat', 'Frusemid', 'Frusenex', 'Furanturil', 'Furosedon', 'Profemin', 'Urosemide', 'Aluzine', 'Diural', 'Dryptal', 'Impugan', 'Nicorol', 'Rusyde', 'Uremide', 'Uresix', 'Yidoli', 'Disal', 'Laxur', 'Urian', 'Apo-Frusemide', 'Hydro-rapid', 'Anfuramaide', 'Arasemide', 'Bioretic', 'Disemide', 'Diurapid', 'Diurolasa', 'Diusemide', 'Durafurid', 'Fluidrol', 'Frusedan', 'Fuluvamine', 'Furobeta', 'Furodiurol', 'Furodrix', 'Furorese', 'Furosemidum', 'Furosemix', 'Furoside', 'Furosifar', 'Furovite', 'Fursemida', 'Hissuflux', 'Hydroled', 'Jenafusid', 'Lasiletten', 'Lowpston', 'Moilarorin', 'Novosemide', 'Protargen', 'Radisemide', 'Selectofur', 'Sigasalur', 'Spirofur', 'Synephron', 'Zafimida', '4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid', 'Aldalix', 'Aquarid', 'Aquasin', 'Cetasix', 'Dirine', 'Discoid', 'Diurin', 'Diusil', 'Diuzol', 'Dranex', 'Edemid', 'Edenol', 'Endural', 'Farsix', 'Franyl', 'Frumex', 'Frumide', 'Frusema', 'Furetic', 'Furfan', 'Furmid', 'Furocot', 'Furomen', 'Furomex', 'Furosan', 'Furose', 'Furosix', 'Furoter', 'Fursol', 'Hydrex', 'Kofuzon', 'Kolkin', 'Kutrix', 'Lasemid', 'Liside', 'Luscek', 'Nelsix', 'Odemase', 'Odemex', 'Promide', 'Puresis', 'Radouna', 'Salinex', 'Salurex', 'Salurid', 'Uridon', 'Uritol', 'Aldic', 'Depix', 'Desal', 'Eliur', 'Fluss', 'Furex', 'Furix', 'Golan', 'Hydro', 'Nadis', 'Retep', 'Rosis', 'Vesix', 'Mita', 'Apo-Furosemide', 'Furo-puren', 'Lasix Retard', 'less Diur', 'Neo-renal', 'Furo-Basan', 'Furosemidu', 'Urex-M', 'Nephron', 'Furomide M.D.', 'Furosemida', '4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid', 'LB 502', '5-(Aminosulfonyl)-4-chloro-2-[(2-furylmethyl)amino]benzoic acid', '2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid', 'LB-502', '4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid', 'NCI-C55936', 'Lasix (TN)', 'Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]-', 'Diumide-K', '4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid', '4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid', 'Chlor-N-(2-furylmethyl)-5-sulfamylanthranilsaeure', 'Anthranilic acid, 4-chloro-N-furfuryl-5-sulfamoyl-', 'CHEMBL35', '4-Chloro-2-((furan-2-ylmethyl)amino)-5-sulfamoylbenzoic acid', 'NSC-269420', '5-(Aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoic acid', 'Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)-', '7LXU5N7ZO5', 'DTXSID6020648', 'CHEBI:47426', 'Furosemidu [Polish]', '5-(Aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)benzoic acid', 'MFCD00010549', 'CAS-54-31-9', 'Furosemidum [INN-Latin]', 'Furosemida [INN-Spanish]', 'NCGC00016241-06', 'Sal diureticum', 'Furosemide ""mita""', 'FUN', 'DTXCID80648', 'Furosemide mita', 'Furosemide oral', '4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid', '5-(Aminosulfonyl)-4-chloro-2-([2-furanylmethyl]amino)benzoic acid', '5-(aminosulfonyl)-4-chloro-2-[(furan-2-ylmethyl)amino]benzoic acid', 'SMR000058202', 'CCRIS 1951', ""furosemide ''mita''"", 'HSDB 3086', 'SR-01000765380', 'EINECS 200-203-6', 'Hoe-058A', 'UNII-7LXU5N7ZO5', 'NSC 269420', 'BRN 0840915', 'Neosemid', 'Zafurida', 'Chlor-N-(2-furylmethyl)-5-sulfamylanthranilsaeure [German]', '5-(AMINOSULFONYL)-4-CHLORO-2-((2-FURYLMETHYL)AMINO)BENZOIC ACID', 'Furosemide, 4', 'Urex M', 'furosemide (lasix)', 'Prestwick_752', 'Frumil (Salt/Mix)', 'FUROSCIX', 'Furosemide [USAN:USP:INN:BAN:JAN]', 'Spectrum_001100', '1z9y', 'FUROSEMIDE [MI]', 'FUROSEMIDE [INN]', 'FUROSEMIDE [JAN]', 'Prestwick0_000341', 'Prestwick1_000341', 'Prestwick2_000341', 'Prestwick3_000341', 'Spectrum2_001005', 'Spectrum3_000437', 'Spectrum4_000560', 'Spectrum5_000744', 'FUROSEMIDE [HSDB]', 'FUROSEMIDE [IARC]', 'FUROSEMIDE [USAN]', 'F0182', 'FUROSEMIDE [VANDF]', 'UPCMLD-DP022', 'FUROSEMIDE [MART.]', 'SCHEMBL9811', 'FUROSEMIDE [USP-RS]', 'FUROSEMIDE [WHO-DD]', 'FUROSEMIDE [WHO-IP]', 'Oprea1_667724', 'BSPBio_000401', 'BSPBio_002054', 'KBioGR_001259', 'KBioSS_001580', '5-18-09-00555 (Beilstein Handbook Reference)', 'MLS001066374', 'MLS001306403', 'MLS002548896', 'BIDD:GT0139', 'DivK1c_000575', 'SPECTRUM1500310', 'SPBio_001129', 'SPBio_002322', 'BPBio1_000443', 'Furosemide (JP17/USP/INN)', 'GTPL4839', 'FUROSEMIDE [GREEN BOOK]', 'FUROSEMIDE [ORANGE BOOK]', 'UPCMLD-DP022:001', 'BDBM25902', 'HMS501M17', 'KBio1_000575', 'KBio2_001580', 'KBio2_004148', 'KBio2_006716', 'KBio3_001274', '4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid', '4-chloro-2-[(2-furylmethyl)amino]-5-sulfamoylbenzoic acid', 'FUROSEMIDE [EP MONOGRAPH]', 'NINDS_000575', 'FUROSEMIDE [USP MONOGRAPH]', 'HMS1569E03', 'HMS1920B03', 'HMS2090K06', 'HMS2091H05', 'HMS2096E03', 'HMS2233H03', 'HMS3259M03', 'HMS3370J22', 'HMS3655E09', 'HMS3713E03', 'HMS3874G03', 'Pharmakon1600-01500310', 'Furosemide 1.0 mg/ml in Methanol', 'FUROSEMIDUM [WHO-IP LATIN]', 'HY-B0135', 'Tox21_110322', 'Tox21_202213', 'Tox21_302971', '4-CHLORO-N-FURFURYL-5-SULFAMOYLANTHRANILIC ACID pound>>Furosemide', 'CCG-40223', 'NSC269420', 'NSC757039', 'WLN: T5OJ B1MR CG FVQ DSZW', 'AKOS000266625', 'Tox21_110322_1', 'BCP9000708', 'CS-1915', 'DB00695', 'KS-1226', 'NC00453', 'NSC-757039', 'IDI1_000575', 'SMP1_000129', 'NCGC00016241-01', 'NCGC00016241-02', 'NCGC00016241-03', 'NCGC00016241-04', 'NCGC00016241-05', 'NCGC00016241-07', 'NCGC00016241-08', 'NCGC00016241-10', 'NCGC00016241-11', 'NCGC00090893-01', 'NCGC00090893-02', 'NCGC00090893-03', 'NCGC00090893-05', 'NCGC00090893-06', 'NCGC00256523-01', 'NCGC00259762-01', 'AC-11067', 'BF166384', 'BP-13261', 'SBI-0051389.P003', 'AB00052001', 'NS00008630', 'SW196894-3', 'C07017', 'D00331', 'D87719', 'EN300-126738', 'AB00052001-10', 'AB00052001-11', 'AB00052001_12', 'AB00052001_13', 'A830094', 'Q388801', 'SR-01000765380-2', 'SR-01000765380-3', 'SR-01000765380-7', 'BRD-K78010432-001-05-8', 'BRD-K78010432-001-10-8', 'Z275128584', '4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid', 'Furosemide, British Pharmacopoeia (BP) Reference Standard', 'Furosemide, European Pharmacopoeia (EP) Reference Standard', '4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid', 'Furosemide, United States Pharmacopeia (USP) Reference Standard', '4-CHLORO-N-FURFURYL-5-SULFAMOYLANTHRANILIC ACID Furosemide', '5-(Aminosulfamyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoic acid', '5-(Aminosulfonyl)-4-chloro-2-[(2-furylmethyl)amino]benzoic acid #', 'Furosemide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Furosemide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Sodium furosemide', 'Furosemide sodium', '41733-55-5', 'Furosemide (sodium)', '101EM454S7', 'sodium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate', 'Frosemide sodium', 'UNII-101EM454S7', 'EINECS 255-526-5', 'SCHEMBL6751173', 'HY-B0135A', 'DTXSID90194528', 'FUROSEMIDE SODIUM [WHO-DD]', 'Sodium 5-(aminosulphonyl)-4-chloro-2-(furan-2-ylmethyl)anthranilate', 'AKOS027263828', 'CS-1916', 'D07999', 'F84987', 'Q27251094', 'SODIUM 4-CHLORO-2-(2-FURYLMETHYLAMINO)-5-SULFAMOYL-BENZOATE', 'Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)-, monosodium salt', 'furosemide', 'Furosemide (sodium)', '41733-55-5']"	330.00772	1.2926600000000006	negative	mcedrug	pluskal_fda_drugs_5005_L4_id
PUQSUZTXKPLAPR-UJPOAAIJSA-N	PUQSUZTXKPLAPR	OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1	OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Gastrodin	['Gastrodin', '62499-27-8', 'Gastrodine', 'Gastrodin Hemihydrate', 'UNII-5YS9U2W3RQ', '5YS9U2W3RQ', '4-(Hydroxymethyl)phenyl beta-D-Glucopyranoside', 'beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl', '(-)-GASTRODIN', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol', 'CHEMBL274739', 'CHEBI:80828', '4-(Hydroxymethyl)phenyl-beta-D-glucopyranoside', 'Gastrodin,(S)', 'Gastrodin (Gastrodine)', 'GASTRODIN [MI]', '4-(beta-D-glucopyranosyloxy)benzyl alcohol', 'GASTRODIN [INCI]', '2H-pyran-3,4,5-triol', 'GASTRODIN [WHO-DD]', 'SCHEMBL1076037', 'Gastrodin, >=98% (HPLC)', 'DTXSID30978086', 'HMS3884L15', 'HY-N0115', 'BDBM50177403', 'MFCD00272169', 's2383', '(4-(hydroxymethyl)phenoxy)tetrahydro-', 'AKOS015951256', '4-|A-D-Glucopyranosyloxybenzyl alcohol', 'AC-8028', 'BCP9000710', 'CCG-267336', 'CS-7969', 'NCGC00346601-02', '1ST40094', 'AS-17473', 'Gastrodin, from Gastrodia alata, >=98%', '4-[beta-d-glucopyranosyloxy] benzyl alcohol', 'NS00124520', '4-(beta-D-GLUCOPYRANOSYL)-BENZYLALCOHOL', '4-(Hydroxymethyl)phenylbeta-D-Glucopyranoside', 'b-D-Glucopyranoside, 4-(hydroxymethyl)phenyl', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-', 'C16964', '4-(.BETA.-D-GLUCOPYRANOSYL)-BENZYLALCOHOL', 'A833810', 'Q-100720', 'Q5526833', '4-(.BETA.-D-GLUCOPYRANOSYLOXY)BENZYL ALCOHOL', 'beta-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL-', '.BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL', '.BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL-', '4-HYDROXYBENZYL ALCOHOL 4-O-beta-D-GLUCOPYRANOSIDE', '4-HYDROXYBENZYL ALCOHOL 4-O-.BETA.-D-GLUCOPYRANOSIDE', 'NCGC00346601-02_C13H18O7_beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl', '(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)-tetrahydro-2H-pyran-3,4,5-triol', 'Gastrodin', 'Gastrodin', '62499-27-8']	286.105253	-2.1595199999999988	negative	mcedrug	pluskal_fda_drugs_5005_L4_id
HWGQMRYQVZSGDQ-HZPDHXFCSA-N	HWGQMRYQVZSGDQ	Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1	Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1	Talazoparib	['Talazoparib', '1207456-01-6', 'BMN-673', 'BMN 673', 'BMN673', 'Talazoparib (BMN 673)', 'Talzenna', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one', 'LT-673', 'UNII-9QHX048FRV', '9QHX048FRV', 'Talazoparib(BMN-673)', '(8s,9r)-5-Fluoro-8-(4-Fluorophenyl)-9-(1-Methyl-1h-1,2,4-Triazol-5-Yl)-2,7,8,9-Tetrahydro-3h-Pyrido[4,3,2-De]phthalazin-3-One', '3H-Pyrido(4,3,2-de)phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-, (8S,9R)-', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one', 'Talazoparib [USAN:INN]', 'talazoparibum', 'C19H14F2N6O', '4pjt', '(8S,9R)-5-FLUORO-8-(4-FLUOROPHENYL)-9-(1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-2,7,8,9-TETRAHYDRO-3H-PYRIDO(4,3,2-DE)PHTHALAZIN-3-ONE', '2YQ', 'TALAZOPARIB [MI]', 'TALAZOPARIB [INN]', 'Talazoparib (USAN/INN)', 'TALAZOPARIB [USAN]', 'Talazoparib (BMN-673)', 'TALAZOPARIB [WHO-DD]', '(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-3H-pyrido[4,3,2-de]phthalazine-3-one', 'GTPL8313', 'SCHEMBL2299348', 'CHEMBL3137320', 'BMN673,BMN-673', 'L01XX60', 'HWGQMRYQVZSGDQ-HZPDHXFCSA-N', 'DTXSID001025928', 'AMY27900', 'EX-A1356', '(8S,9R)-BMN 673', 'BDBM50084621', 'MFCD22666357', 'NSC767125', 'AKOS027250735', 'AKOS040758983', 'CS-0937', 'DB11760', 'NSC-767125', 'NCGC00390231-01', 'AC-30927', 'AS-57491', 'HY-16106', 'LT 00673', 'NS00072968', 'S7048', 'SW219655-1', 'PF-06944076', 'D10732', 'A892079', 'EN300-20176329', 'Q25100990', 'Q27453411', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(1-methyl-1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.3.1.0,5,13]trideca-1,5,7,9(13)-tetraen-4-one', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one;BMN-673', 'Talazoparib', 'Talazoparib', '1207456-01-6']	380.119716	2.555230000000001	both	mcedrug	pluskal_fda_drugs_5005_L4_id
QUQPHWDTPGMPEX-QJBIFVCTSA-N	QUQPHWDTPGMPEX	COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1	COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1	hesperidin	"['hesperidin', '520-26-3', 'Cirantin', 'Hesperidoside', 'Hesper bitabs', 'Hesperetin 7-rhamnoglucoside', 'Hesperetin 7-rutinoside', 'Hesperetin-rutinosid', 'Hesperidine', 'Ciratin', '(S)-(-)-Hesperidin', 'CCRIS 3940', 'EINECS 208-288-1', '(2S)-Hesperidin', 'NSC 44184', 'UNII-E750O06Y6O', 'BRN 0075140', 'DIOSVEIN', 'Hesperetin-7-O-rhamnoglucoside', 'Hesperidin, (2S)-', 'DTXSID9044328', 'Hesperetin-7-rutinoside', 'CHEBI:28775', 'E750O06Y6O', 'Hesperetin 7-O-rutinoside', 'USAF CF-3', 'Hesperitin-7-rhamnoglucoside', 'Hesperidin, (S)-(-)-', ""3',5'-Dihydroxy-4'-methoxy-7-rutinosyloxyflavan-4-on"", 'MLS001304066', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one', 'DTXCID7024328', 'EC 208-288-1', '5-18-05-00218 (Beilstein Handbook Reference)', 'Hesperidin (JAN)', 'Hesperetin, 7-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)', 'NSC-44184', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one', '(S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydo-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-', '5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy)-4-chromanon', '7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, (S)-', '7-(6-O-Desoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanon', 'SMR000718775', 'HESPERIDIN [JAN]', 'MFCD00075663', 'HESPERIDIN (MART.)', 'HESPERIDIN [MART.]', 'HESPERIDIN (USP-RS)', 'HESPERIDIN [USP-RS]', '(s)-7-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4h-1-benzopyran-4-one', 'Aurantiamarin (Methyl Hesperidin)', ""3',5'-DIHYDROXY-4'-METHOXY-7-RUTINOSYLOXYFLAVAN-4-ONE"", 'hesperetin 7-(6-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside', 'NSC44184', 'Hesperidin 2S', '2S, Hesperidin', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one', 'Hesperetin 7 Rutinoside', 'SR-01000799145', 'Hesperetin 7 Rhamnoglucoside', 'Hesperidina', 'Cirmtin', '7-Rhamnoglucoside, Hesperetin', 'Hesperidin,(S)', 'NCGC00016481-01', '(2S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one (Hesperidin)', '(S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one', 'CAS-520-26-3', 'Hesperetin Glycoside', 'Hesperitin-7-rutinoside', 'Hesperidin, >=80%', 'HESPERIDIN [MI]', 'DIOSMIN [NDI]', 'Prestwick3_000400', 'HESPERIDIN [INCI]', 'HESPERIDIN [VANDF]', 'Glucopyranoside, hesperetin-7 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-', 'HESPERIDIN [WHO-DD]', 'SCHEMBL94586', 'BSPBio_000619', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-', 'cid_10621', 'Hesperidin, analytical standard', 'BPBio1_000681', 'CHEMBL449317', 'NDI 590 [FDMS]', 'BCBcMAP01_000136', 'BDBM61776', 'NDI 590', '2H-pyran-2-yloxy)chroman-4-one', 'HMS2096O21', 'HMS2233I03', 'HMS3713O21', 'Tox21_110448', 's2309', 'AKOS015895450', 'CCG-208580', 'CS-5631', 'DB04703', 'KS-5308', 'SMP1_000149', 'NCGC00179501-01', '1ST40133', '4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-', 'HY-15337', 'AB00513829', 'H0049', 'NS00008545', 'C09755', 'D01038', '(S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-', 'EN300-7419024', 'Q385937', 'Hesperidin, primary pharmaceutical reference standard', 'methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-', 'SR-01000799145-4', 'SR-01000799145-5', 'SR-01000799145-7', '7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-', 'BRD-K38903228-001-02-8', 'BRD-K38903228-001-13-5', 'Hesperidin, European Pharmacopoeia (EP) Reference Standard', 'Hesperidin, Pharmaceutical Secondary Standard; Certified Reference Material', ""Flavanone, 3',5,7-trihydroxy-4'-methoxy-, 7-(6-O-alpha-L-rhamnosyl-D-glucoside)"", '(2S)-2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydrochromen-4-one', '(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one', '(2S)-7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', '(2S)-7-((6-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-beta-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE', '(S)-7-[[6-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one', '4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, (S)-', '5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-7-((6-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-4-CHROMANON', 'hesperidin', 'Hesperidin', '520-26-3']"	610.18977	-3.578069999999995	both	mcedrug	pluskal_fda_drugs_5005_L4_id
HCDMJFOHIXMBOV-UHFFFAOYSA-N	HCDMJFOHIXMBOV	CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21	CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21	Pemigatinib	"['Pemigatinib', '1513857-77-6', 'INCB054828', 'Pemazyre', 'Fgfr inhibitor INCB054828', 'Y6BX7BL23K', 'Pemigatinib [INN]', 'Pemigatinib [USAN]', 'INCB54828', 'INCB-54828', 'INCB-054828', 'UNII-Y6BX7BL23K', 'INCB 54828', '1513857-77-6 (free base)', ""2H-Pyrrolo(3',2':5,6)pyrido(4,3-d)pyrimidin-2-one, 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-1,3,4,7-tetrahydro-8-(4-morpholinylmethyl)-"", ""3-(2,6-Difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholinomethyl)-1,3,4,6-tetrahydro-2H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one"", ""3-(2,6-DIFLUORO-3,5-DIMETHOXYPHENYL)-1-ETHYL-8-(MORPHOLIN-4-YLMETHYL)-1,3,4,7-TETRAHYDRO-2H-PYRROLO(3',2':5,6)PYRIDO(4,3-D)PYRIMIDIN-2-ONE"", ""3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-[(morpholin-4-yl)methyl]-1,3,4,7-tetrahydro-2Hpyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one"", 'example 126 (WO2014007951)', 'example 126 [WO2014007951]', 'pemigatinibum', 'Pemazyre (TN)', ""3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholin-4-ylmethyl)-1,3,4,7-tetrahydro-2H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one"", 'PEMIGATINIB [MI]', 'PEMIGATINIB [JAN]', 'Pemigatinib [USAN:INN]', 'PEMIGATINIB [WHO-DD]', 'Pemigatinib (JAN/USAN/INN)', 'GTPL9767', 'Pemigatinib (INCB054828)', 'CHEMBL4297522', 'SCHEMBL15556271', 'PEMIGATINIB [ORANGE BOOK]', 'HCDMJFOHIXMBOV-UHFFFAOYSA-N', 'BDBM301310', 'DTXSID501027955', 'EX-A4049', 'MFCD31706227', 'NSC816556', 'US10131667, Example 126', 'AKOS040734158', 'AT15587', 'DB15102', 'INCB054828INCB054828', 'NSC-816556', 'AC-36489', 'AS-78489', 'HY-109099', 'CS-0039499', 'D11417', 'A936247', 'EN300-22847362', '11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetraazatricyclo[7.4.0.0(2),?]trideca-1,3,6,8-tetraen-12-one', '11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one', '11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(morpholin-4-yl)methyl]-5,7,11,13-tetraazatricyclo[7.4.0.0,2,6]trideca-1(9),2(6),3,7-tetraen-12-one', ""3-(2,6-Difluoro-3,5-dimethoxyphenyl)-1-ethyl-1,3,4,7-tetrahydro-8-(4-morpholinylmethyl)-2H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one"", ""3-(2,6-Difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-((morpholin-4-yl)methyl)-1,3,4,7-tetrahydro-2H-pyrrolo(3',2':5,6)pyrido(4,3-d)pyrimidin-2-one"", ""3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholin-4-ylmethyl)-1,3,4,7-tetrahydro-2H-pyrrolo[3'',2'':5,6]pyrido[4,3-d]pyrimidin-2-one"", '3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholin-4-ylmethyl)-4,7-dihydropyrrolo[4,5]pyrido[1,2-d]pyrimidin-2-one', ""3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-8-(morpholinomethyl)-3,4-dihydro-1H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2(7H)-one"", 'Pemigatinib', 'Pemigatinib', '1513857-77-6']"	487.203111	1.4331200000000002	positive	mcedrug	pluskal_fda_drugs_5005_L4_id
UPNUIXSCZBYVBB-JVFUWBCBSA-N	UPNUIXSCZBYVBB	CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cc(O)ccc1	C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1	Alvimopan	['Alvimopan', '156053-89-3', 'Alvimopan anhydrous', 'Adl 8-2698', 'Entereg', 'anhydrous alvimopan', 'Alvimopan [INN]', '2-((S)-2-benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanamido)acetic acid', 'LY 246736', 'LY246736', '145590-44-9', '2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid', 'Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-', 'Q153V49P3Z', 'LY-246736', 'LY-246736 dihydrate', '((S)-2-benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanoyl)glycine', '2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid', 'N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine', 'UNII-Q153V49P3Z', 'trans-3,4-dimethyl-4-(3-hydroxyphenyl) piperidine', 'Glycine, N-((2S)-2-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-', 'ALVIMOPAN [MI]', 'ALVIMOPAN [MART.]', 'ALVIMOPAN [WHO-DD]', 'SCHEMBL49578', 'CHEMBL270190', 'GTPL7471', 'Alvimopan, >=98% (HPLC)', 'HSDB 7704', 'DTXSID60166035', 'CHEBI:135686', 'HMS3886B09', 'ANHYDROUS ALVIMOPAN [MART.]', 'BDBM50088381', 'MFCD09838268', 's5935', 'AKOS015896476', 'CS-0536', 'DB06274', 'NCGC00378640-01', 'NCGC00378640-02', 'NCGC00378640-03', 'AS-35088', 'HY-13243', 'NS00069226', 'ADL 8-2698;LY 246736', 'EN300-7393122', 'SR-01000945029', 'Q4738021', 'SR-01000945029-1', '(((2S)-2-(((3R,4R)-4-(3-HYDROXYPHENYL)-3,4-DIMETHYLPIPERIDIN-1-YL)METHYL)-3-PHENYLPROPANOYL)AMINO)ACETIC ACID', '((2(S)-((4(R)-(3-HYDROXYPHENYL)-3(R),4-DIMETHYL-1-PIPERIDINYL)METHYL)-1-OXO-3-PHENYLPROPYL)AMINO)ACETIC ACID', '2-((S)-2-benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanamido)aceticacid', '2-[[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoyl]amino]acetic acid', 'GLYCINE, N-(2-((4-(3-HYDROXYPHENYL)-3,4-DIMETHYL-1-PIPERIDINYL)METHYL)-1-OXO-3-PHENYLPROPYL)-, (3R-((S*),3.ALPHA.,4.ALPHA.))-', 'N-((2S)-2-(((3R,4R)-4-(3-HYDROXYPHENYL)-3,4-DIMETHYL-1-PIPERIDINYL)METHYL)-1-OXO-3-PHENYLPROPYL)GLYCINE', 'NG0', 'Alvimopan (dihydrate)', '170098-38-1', 'Alvimopan', 'Alvimopan (dihydrate)', '170098-38-1']	424.236208	2.47957	both	mcedrug	pluskal_fda_drugs_5005_L4_id
AEOCXXJPGCBFJA-UHFFFAOYSA-N	AEOCXXJPGCBFJA	CCc1nccc(C(=N)S)c1	CCc1nccc(C(=N)S)c1	Ethionamide	['Ethionamide', '536-33-4', 'Ethionamide', 'Ethionamide', '536-33-4']	166.056469	1.7897499999999995	both	mcedrug	pluskal_fda_drugs_5005_L4_id
ZIAOVIPSKUPPQW-UHFFFAOYSA-N	ZIAOVIPSKUPPQW	Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O	Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O	Doravirine	['Doravirine', '1338225-97-0', 'MK-1439', 'Pifeltro', 'MK1439', 'Doravirine (MK-1439)', '3-Chloro-5-((1-((4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile', '3-chloro-5-[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile', 'Mk-1439a', 'UNII-913P6LK81M', '913P6LK81M', 'MK 1439', '3-Chloro-5-({1-[(4-Methyl-5-Oxo-4,5-Dihydro-1h-1,2,4-Triazol-3-Yl)methyl]-2-Oxo-4-(Trifluoromethyl)-1,2-Dihydropyridin-3-Yl}oxy)benzonitrile', 'DTXSID30158386', 'DELSTRIGO COMPONENT DORAVIRINE', 'DORAVIRINE COMPONENT OF DELSTRIGO', 'Benzonitrile, 3-chloro-5-((1-((4,5-dihydro-4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl)-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)-', 'Doravirine [USAN]', 'Doravirine [USAN:INN]', 'doravirina', 'Doravirinum', 'C17H11ClF3N5O3', '4ncg', 'Pifeltro (TN)', '2KW', 'DORAVIRINE [MI]', 'DORAVIRINE [INN]', 'DORAVIRINE [JAN]', 'Doravirine; MK-1439', 'MK-1439(Doravirine)', 'DORAVIRINE [WHO-DD]', 'Doravirine (JAN/USAN/INN)', 'SCHEMBL2509885', 'CHEMBL2364608', 'DORAVIRINE [ORANGE BOOK]', 'DTXCID5080877', 'GTPL12679', 'J05AG06', 'AMY16781', 'BCP02296', 'EX-A1968', 'BDBM50508293', 'MFCD22417167', 's6492', 'AKOS030528603', 'CS-5924', 'DB12301', 'SB17104', 'NCGC00508866-01', 'AC-33637', 'HY-16767', 'MS-27504', 'NS00072965', 'D10624', 'F53303', 'A856128', 'EN300-20050128', 'Q6885419', '3-Chloro-5-((1-((4-methyl-5-oxo-4,5-dihydro-1H -1,2,4-triazol-3-yl)methyl)-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile', '3-Chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H -1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl) -1,2-dihydropyridin-3-yl}oxy)benzonitrile', '3-chloro-5-[[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile', 'Doravirine', 'Doravirine', '1338225-97-0']	425.050252	3.3654100000000016	both	mcedrug	pluskal_fda_drugs_5005_L5_id
HWGQMRYQVZSGDQ-HZPDHXFCSA-N	HWGQMRYQVZSGDQ	Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1	Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1	Talazoparib	['Talazoparib', '1207456-01-6', 'BMN-673', 'BMN 673', 'BMN673', 'Talazoparib (BMN 673)', 'Talzenna', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one', 'LT-673', 'UNII-9QHX048FRV', '9QHX048FRV', 'Talazoparib(BMN-673)', '(8s,9r)-5-Fluoro-8-(4-Fluorophenyl)-9-(1-Methyl-1h-1,2,4-Triazol-5-Yl)-2,7,8,9-Tetrahydro-3h-Pyrido[4,3,2-De]phthalazin-3-One', '3H-Pyrido(4,3,2-de)phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-, (8S,9R)-', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one', 'Talazoparib [USAN:INN]', 'talazoparibum', 'C19H14F2N6O', '4pjt', '(8S,9R)-5-FLUORO-8-(4-FLUOROPHENYL)-9-(1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-2,7,8,9-TETRAHYDRO-3H-PYRIDO(4,3,2-DE)PHTHALAZIN-3-ONE', '2YQ', 'TALAZOPARIB [MI]', 'TALAZOPARIB [INN]', 'Talazoparib (USAN/INN)', 'TALAZOPARIB [USAN]', 'Talazoparib (BMN-673)', 'TALAZOPARIB [WHO-DD]', '(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-3H-pyrido[4,3,2-de]phthalazine-3-one', 'GTPL8313', 'SCHEMBL2299348', 'CHEMBL3137320', 'BMN673,BMN-673', 'L01XX60', 'HWGQMRYQVZSGDQ-HZPDHXFCSA-N', 'DTXSID001025928', 'AMY27900', 'EX-A1356', '(8S,9R)-BMN 673', 'BDBM50084621', 'MFCD22666357', 'NSC767125', 'AKOS027250735', 'AKOS040758983', 'CS-0937', 'DB11760', 'NSC-767125', 'NCGC00390231-01', 'AC-30927', 'AS-57491', 'HY-16106', 'LT 00673', 'NS00072968', 'S7048', 'SW219655-1', 'PF-06944076', 'D10732', 'A892079', 'EN300-20176329', 'Q25100990', 'Q27453411', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(1-methyl-1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.3.1.0,5,13]trideca-1,5,7,9(13)-tetraen-4-one', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one;BMN-673', 'Talazoparib tosylate', '1373431-65-2', 'BMN 673TS', 'BMN-673TS', 'UNII-02WK9U5NZC', '02WK9U5NZC', 'Talazoparib tosylate [USAN]', 'TALAZOPARIB TOSILATE', '1373431-65-2 (tosylate)', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one 4-methylbenzenesulfonate', '3H-Pyrido(4,3,2-de)phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-, (8S,9R)-, 4-methylbenzenesulfonate (1:1)', 'Talazoparib tosilate (JAN)', 'Talazoparib tosylate (USAN)', '(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido(4,3,2-de)phthalazin-3-one MONO(4-methylbenzenesulfonate)', 'TALAZOPARIB TOSILATE [JAN]', 'Talzenna (TN)', '(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one mono(4-methylbenzenesulfonate)', 'TalazoparibBMN-673tosylate', 'SCHEMBL2717160', 'CHEMBL3137318', 'TALAZOPARIB TOSYLATE [MI]', 'QUQKKHBYEFLEHK-QNBGGDODSA-N', 'DTXSID301026468', 'EX-A1357', 'MFCD31657366', 'TALAZOPARIB TOSYLATE [WHO-DD]', 'AKOS040742672', 'AC-35581', 'MS-30097', 'TALAZOPARIB TOSYLATE [ORANGE BOOK]', 'HY-108413', 'CS-0028593', 'D10733', 'G16301', 'A903996', 'Q27231550', '(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;4-methylbenzenesulfonic acid', '(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one tosylate salt', 'Talazoparib', 'Talazoparib tosylate', '1373431-65-2']	380.119716	2.555230000000001	both	mcedrug	pluskal_fda_drugs_5005_L5_id
UILPJVPSNHJFIK-UHFFFAOYSA-N	UILPJVPSNHJFIK	COc1cc(O)c(C(C)=O)cc1	COc1cc(O)c(C(C)=O)cc1	PAEONOL	"['PAEONOL', '552-41-0', ""2'-Hydroxy-4'-methoxyacetophenone"", '1-(2-Hydroxy-4-methoxyphenyl)ethanone', 'Peonol', '2-Hydroxy-4-methoxyacetophenone', '1-(2-hydroxy-4-methoxyphenyl)ethan-1-one', 'Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-', '4-O-Methylresacetophenone', 'Resacetophenone-4-methyl ether', ""4'-Methoxy-2'-hydroxyacetophenone"", 'MFCD00008730', 'Paeonal', ""Acetophenone, 2'-hydroxy-4'-methoxy-"", 'NSC 401442', '2-acetyl-5-methoxyphenol', 'Resacetophenone, 4-O-methyl ester', 'EINECS 209-012-2', 'UNII-3R834EPI82', 'BRN 1282794', '1-(2-hydroxy-4-methoxy-phenyl)ethanone', 'AI3-10581', '3R834EPI82', 'NSC-401442', 'RESACETOPHENONE 4-O-METHYL ETHER', 'CHEMBL1079227', 'CHEBI:69581', '4-08-00-01793 (Beilstein Handbook Reference)', '1-(2-hydroxy-4-methoxy-phenyl)-ethanone', '1-(4-METHOXY-2-HYDROXYPHENYL)ETHANONE', '2-HYDROXY-4-METHOXYPHENYL METHYL KETONE', '2-HYDROXY-4-METHOXYACETOPHENONE (4,4,4-D3)', 'Paeonol (Peonol)', 'PAEONOL [INCI]', '1-[2-hydroxy-4-(methyloxy)phenyl]ethanone', 'Spectrum2_001981', 'Spectrum3_001686', 'PAEONOL [WHO-DD]', '2-Acetyl-5-methoxy-phenol', 'CBiol_000986', 'BSPBio_003212', 'MLS006011902', 'SPECTRUM1601021', 'SPBio_002161', 'SCHEMBL1449478', 'DTXSID1022059', 'KBio3_002432', '4-methoxy 2-hydroxy acetophenone', 'HMS3656E07', 'HMS3884J13', '2`-Hydroxy-4`-methoxyacetophenone', 'HY-N0159', 'BDBM50310718', 'CCG-39471', 'ICCB4_000282', 'NSC401442', 's2339', 'AKOS000119646', 'AC-7982', 'SDCCGMLS-0066845.P001', '1-(2-hydroxy-4-methoxyphenyl)-ethanone', 'NCGC00095977-01', 'NCGC00095977-02', 'NCGC00095977-03', ""2'-Hydroxy-4'-methoxyacetophenone, 99%"", 'AS-15489', 'SMR000112386', 'SY013508', '1-(2-Hydroxy-4-methoxyphenyl)ethanone #', '1-(4-Methoxy-2-hydroxy-phenyl)-ethanone', '1-(2-hydroxy-4-methoxyphenyl)ethane-1-one', 'AM20040702', 'H0789', 'NS00033267', 'quinuclidin-3-one oxime hydrochloride;Paeonol', 'SW219250-1', 'EN300-17920', 'A830551', ""Acetophenone, 2'-hydroxy-4'-methoxy-(7CI,8CI)"", 'SR-05000002397', 'Q-100626', 'Q7124105', 'SR-05000002397-1', 'BRD-K94239562-001-02-2', 'BRD-K94239562-001-03-0', 'Z57101020', '2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark -methoxyacetophenone', '2 inverted exclamation marka-Hydroxy-4 inverted exclamation marka-methoxyacetophenone', 'InChI=1/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H', 'PAEONOL', 'Paeonol', '552-41-0']"	166.062994	0.6238699999999999	missing	mcedrug	pluskal_fda_drugs_5005_L5_id
DOUYETYNHWVLEO-UHFFFAOYSA-N	DOUYETYNHWVLEO	CC(C)Cn1cnc2c1c1ccccc1nc2N	CC(C)Cn1cnc2c1c1ccccc1nc2N	IMIQUIMOD	['IMIQUIMOD', '99011-02-6', 'Aldara', 'Zyclara', '1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine', '1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine', 'Beselna', '9050-31-1', '4-Amino-1-isobutyl-1H-imidazo[4,5-c]quinoline', 'R 837', 'Zartra', '1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine', 'Imiquimod acetate', '4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline', 'R-837', 'S-26308', 'TMX-101', 'Imiquimodum', '(Hydroxypropyl)methyl cellulose phthalate', 'C14H16N4', 'UNII-P1QW714R7M', 'MFCD00866946', 'S26308', '1-(2-Methylpropyl)-1H-imidazole[4,5-c]quinoline-4-amine', 'NSC-369100', 'NSC-759651', 'P1QW714R7M', 'DTXSID7041047', 'CHEBI:36704', 'HSDB 8129', 'TMX 101', 'CHEMBL1282', '1-isobutylimidazo[4,5-c]quinolin-4-amine', '1H-Imidazo(4,5-c)quinolin-4-amine, 1-(2-methylpropyl)-', '1H-Imidazo[4,5-c]quinolin-4-amine, 1-(2-methylpropyl)-', 'DTXCID5021047', '1-isobutyl-1H-imidazo(4,5-c)quinolin-4-amine', 'NSC369100', 'NSC 369100', 'NSC 741062', 'NSC 759651', 'NCGC00070736-02', 'IMIQUIMOD (MART.)', 'IMIQUIMOD [MART.]', 'IMIQUIMOD (USP-RS)', 'IMIQUIMOD [USP-RS]', 'IMIQUIMOD (USP MONOGRAPH)', 'IMIQUIMOD [USP MONOGRAPH]', 'Aldara (TN)', 'CAS-99011-02-6', 'S 26308', 'SR-01000611320', '1-(2-methylpropyl)-1H-imidazo(4,5-c)quinolin-4-amine', 'Imiquimod [USAN:INN:BAN]', 'Vyloma', 'MTD-39', 'Imiquimod,(S)', 'Imiquimod- Bio-X', '6T0', 'Zyclara (TN)', 'DZ-2636', 'R837', 'IMIQUIMOD [INN]', 'IMIQUIMOD [JAN]', 'IMIQUIMOD [MI]', 'IMIQUIMOD [USAN]', 'IMIQUIMOD [VANDF]', 'Cellulose, hydrogen 1,2-benzenedicarboxylate, 2-hydroxypropyl methyl ether', 'IMIQUIMOD [WHO-DD]', 'Imiquimod (JAN/USP/INN)', 'SCHEMBL26136', 'IMIQUIMOD [EMA EPAR]', 'MLS000083577', 'BIDD:GT0859', 'GTPL5003', 'IMIQUIMOD [ORANGE BOOK]', 'D06BB10', 'DOUYETYNHWVLEO-UHFFFAOYSA-N', 'HMS2090M14', 'HMS2232G07', 'HMS3373B13', 'HMS3715N19', 'HMS3747A13', 'Pharmakon1600-01502351', 'BCP05151', 'HY-B0180', 'Tox21_110985', 'AC-529', 'BDBM50240849', 'HB3109', 'NSC741062', 'NSC759651', 'NSC811538', 's1211', 'Imiquimod - CAS 99011-02-6', 'Imiquimod, >=98% (HPLC), solid', 'AKOS005507352', 'Tox21_110985_1', '1H-Imidazo[4, 1-(2-methylpropyl)-', 'CCG-208015', 'CS-2058', 'DB00724', 'KS-5218', 'NSC-811538', 'YH44175', 'Imiquimod 100 microg/mL in Acetonitrile', 'NCGC00070736-03', 'NCGC00070736-04', 'BI164576', 'SMR000048307', 'SY017571', 'FT-0602727', 'I0747', 'NS00006714', 'D02500', '1-isobutyl-1H-imidazo [4,5-c]quinolin-4-amine', '1-isobutyl-1H-imidazo[4,5-c]quinoline-4-amine', 'AB00399298-05', 'AB00399298-06', 'AB00399298-07', 'AB00399298_08', 'AB00399298_09', 'EN300-6477856', '1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-ylamine', 'A845945', 'Q423417', '1-(2-methylpropyl)-4-imidazo[4,5-c]quinolinamine', 'SR-01000611320-2', 'SR-01000611320-3', 'BRD-K26657438-001-01-2', 'BRD-K26657438-001-13-7', '1-(2-methylpropyl)-1Himidazo[4,5-c]quinolin-4-amine', '4-Amino-1-(2-methylpropyl)-1H-imidazo(4,5-c)quinoline', 'Z2588038940', '1-(2-methylpropyl)-1H-imidazo[4,5-c]-quinolin-4-amine', 'Imiquimod, United States Pharmacopeia (USP) Reference Standard', 'Imiquimod (hydrochloride)', '99011-78-6', 'IMIQUIMOD', 'Imiquimod (hydrochloride)', '99011-78-6']	240.137497	1.58525	positive	mcedrug	pluskal_fda_drugs_5005_L5_id
QYSPLQLAKJAUJT-UHFFFAOYSA-N	QYSPLQLAKJAUJT	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O	piroxicam	['piroxicam', '36322-90-4', 'Feldene', 'Piroxicamum', 'Pyroxycam', 'Roxicam', 'Piroftal', 'BAXO', 'CP-16171', 'Rosiden', 'CHF 1251', 'CP 16171', '2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'Piroxicamum [INN-Latin]', 'CCRIS 3719', 'NSC 666076', 'UNII-13T4O6VMAM', 'EINECS 252-974-3', '13T4O6VMAM', 'NSC-666076', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide', 'BRN 0627692', 'Piroxicam (Feldene)', 'CHEBI:8249', 'DTXSID5021170', 'CP-16,171', '4-Hydroxy-2-methyl-3-(pyrid-2-yl-carbamoyl)-2H-1,2-benzothiazine 1,1-dioxide', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid', 'PIROXICAM ANHYDROUS', 'NSC666076', '4-Hydroxy-2-methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', '4-hydroxy-2-methyl-N-pyridin-2-yl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'MLS000069644', 'DTXCID401170', '4-Hydroxy-2-methyl-N-2-pyridinyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'MFCD00057317', 'Piroxicam [USAN:USP:INN:BAN:JAN]', '1044566-76-8', 'NCGC00015823-02', 'Artroxicam', 'Bruxicam', 'Caliment', 'Flogobene', 'Geldene', 'Improntal', 'Larapam', 'Piroflex', 'Reudene', 'Roxiden', 'Sasulen', 'SMR000035997', 'Solocalm', 'Erazon', 'Pirkam', 'piroxicam usp', 'Riacen', 'Zunden', 'Roxam', 'CAS-36322-90-4', 'Piroxicamum (INN-Latin)', 'PIROXICAM (MART.)', 'PIROXICAM [MART.]', 'PIROXICAM (USP-RS)', 'PIROXICAM [USP-RS]', '4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1lambda6,2-benzothiazine-3-carboxamide', 'C15H13N3O4S', 'PIROXICAM (EP MONOGRAPH)', 'PIROXICAM [EP MONOGRAPH]', 'PIROXICAM (USP MONOGRAPH)', 'PIROXICAM [USP MONOGRAPH]', 'Piroxicam D3 (N-methyl D3)', 'Felden', 'Feldene Fast', 'Feldene Gel', 'Piroxicam (USAN:USP:INN:BAN:JAN)', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-Dioxide', '4-hydroxy-2-methyl-N-2-pyridinyl-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide', '(3Z)-3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1,4-trione', 'Feldene (TN)', 'SR-01000000199', 'AK1015', 'Piroxicam for system suitability', 'Piroxicam,(S)', 'Prestwick_573', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid [German]', 'piroxicam:malonic acid', 'Spectrum_001115', 'Tocris-0960', 'Piroxicam-(methyl-d3)', 'Opera_ID_442', 'PIROXICAM [INN]', 'PIROXICAM [JAN]', 'Piroxicam: Form Alpha1', 'Piroxicam: Form Alpha2', 'PIROXICAM [MI]', 'PIROXICAM [USAN]', 'Prestwick0_000211', 'Prestwick1_000211', 'Prestwick2_000211', 'Prestwick3_000211', 'Spectrum2_001287', 'Spectrum3_000780', 'Spectrum4_000968', 'Spectrum5_001445', 'Lopac-P-5654', 'PIROXICAM [VANDF]', 'CHEMBL527', 'P 5654', 'PIROXICAM [WHO-DD]', '4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'BIDD:PXR0154', 'Lopac0_000900', 'Oprea1_714707', 'SCHEMBL13462', 'SCHEMBL21350', 'BSPBio_000221', 'BSPBio_001030', 'BSPBio_002460', 'KBioGR_000370', 'KBioGR_001315', 'KBioSS_000370', 'KBioSS_001595', 'MLS000038002', 'MLS001148207', 'MLS001304054', 'MLS004774122', 'DivK1c_000369', 'SPECTRUM1500491', 'SPBio_001293', 'SPBio_002142', 'Piroxicam (JP17/USP/INN)', 'BPBio1_000245', 'GTPL7273', 'Piroxicam, >=98% (TLC)', 'SCHEMBL3703617', 'PIROXICAM [ORANGE BOOK]', 'CHEMBL1518938', 'BCBcMAP01_000176', 'BDBM85245', 'HMS501C11', 'KBio1_000369', 'KBio2_000370', 'KBio2_001595', 'KBio2_002938', 'KBio2_004163', 'KBio2_005506', 'KBio2_006731', 'KBio3_000719', 'KBio3_000720', 'KBio3_001680', 'M01AC01', 'M02AA07', 'S01BC06', 'NINDS_000369', 'Piroxicam 1.0 mg/ml in Methanol', 'Bio1_000363', 'Bio1_000852', 'Bio1_001341', 'Bio2_000355', 'Bio2_000835', 'GLXC-26155', 'GLXC-26156', 'HMS1362D11', 'HMS1568L03', 'HMS1792D11', 'HMS1920H22', 'HMS1990D11', 'HMS2089B06', 'HMS2092A05', 'HMS2095L03', 'HMS2231G03', 'HMS3262D22', 'HMS3267I03', 'HMS3369B07', 'HMS3403D11', 'HMS3414H17', 'HMS3429L03', 'HMS3655C04', 'HMS3678H15', 'HMS3712L03', 'HMS3884C08', 'Pharmakon1600-01500491', 'BCP02919', 'HY-B0253', 'NSC_4856', 'Tox21_110231', 'Tox21_200151', 'Tox21_500900', 'CCG-36403', 'NSC757284', 's1713', 'AKOS000714958', 'AKOS025312555', 'AKOS026749939', 'Tox21_110231_1', 'AM84917', 'DB00554', 'KS-5322', 'LP00900', 'NSC-757284', 'SDCCGSBI-0050875.P005', '(4-hydroxy-2-methyl-1,1-dioxobenzo[e]1,2-thiazin-3-yl)-N-(2-pyridyl)carboxamid e', '(4-Hydroxy-2-methyl-1,1-dioxobenzo[e]1,2-thiazin-3-yl)-N-(2-pyridyl)carboxamide', '2H-1,2-Benzothiazine-3-carboxamide,4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide', '3,4-Dihydro-2-methyl-4-oxo-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'IDI1_000369', 'IDI1_002110', 'NCGC00015823-01', 'NCGC00015823-03', 'NCGC00015823-04', 'NCGC00015823-05', 'NCGC00015823-06', 'NCGC00015823-07', 'NCGC00015823-08', 'NCGC00015823-09', 'NCGC00015823-10', 'NCGC00015823-11', 'NCGC00015823-12', 'NCGC00015823-13', 'NCGC00015823-14', 'NCGC00015823-15', 'NCGC00015823-17', 'NCGC00015823-18', 'NCGC00015823-20', 'NCGC00015823-29', 'NCGC00021244-03', 'NCGC00021244-05', 'NCGC00021244-06', 'NCGC00021244-07', 'NCGC00021244-08', 'NCGC00021244-09', 'NCGC00188982-01', 'NCGC00257705-01', 'NCGC00261585-01', '(Z)-3-(hydroxy(pyridin-2-ylamino)methylene)-2-methyl-2H-benzo[e][1,2]thiazin-4(3H)-one 1,1-dioxide', 'AC-24190', 'NCI60_022912', 'BCP0726000299', 'SBI-0050875.P004', 'CAS_36322-90-4', 'Piroxicam, meets USP testing specifications', 'EU-0100900', 'NS00015466', 'P1905', 'SW219862-1', 'EN300-70724', 'A19556', 'C01608', 'D00127', 'D70554', 'AB00052074-21', 'AB00052074-22', 'AB00052074_23', 'AB00052074_24', 'Q408676', 'SR-01000000199-3', 'SR-01000000199-5', 'SR-01000000199-9', 'W-106626', 'SR-01000000199-12', 'F0001-2399', 'Piroxicam, British Pharmacopoeia (BP) Reference Standard', 'Z1137167677', 'Piroxicam, European Pharmacopoeia (EP) Reference Standard', 'Piroxicam, United States Pharmacopeia (USP) Reference Standard', 'Piroxicam, Pharmaceutical Secondary Standard; Certified Reference Material', '4-hydroxy-2-methyl-1,1-dioxo-N-(2-pyridyl)-1$l^{6},2-benzothiazine-3-carboxamide', '4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1$l^{6},2-benzothiazine-3-carboxamide', '4-Hydroxy-2-methyl-3-(2-pyridylcarbamoyl)-2H-1,2-benzothiazine 1,1-Dioxide', '4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide1,1-dioxide', '4-Hydroxy-2-methyl-N-2-pyridinyl-2H-1,2-benzothiazine-3-carboxamide1,1-dioxide', '4-Hydroxy-2-methyl-N-2-pyridinyl-2H-1,2-benzothiazine-3-carboximide-1,1-dioxide', 'N-(2-pyridyl)-4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', '3-(Hydroxy[(pyridin-2-yl)amino]methylidene)-2-methyl-3,4-dihydro-2h-1lambda(6),2-benzothiazine-1,1,4-trione', '3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1,4-trione', '3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1,4-trione', '4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazine -3-carboxamide-1,1-dioxide malonic acid', 'piroxicam', 'Piroxicam', '36322-90-4']	331.062677	1.03767	both	mcedrug	pluskal_fda_drugs_5005_L5_id
GHOSNRCGJFBJIB-UHFFFAOYSA-N	GHOSNRCGJFBJIB	CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	Candesartan cilexetil	"['Candesartan cilexetil', '145040-37-5', 'Atacand', 'TCV-116', 'Blopress', 'Amias', 'Parapres', 'Kenzen', 'candesartancilexetil', 'CANDESARTAN CILEXTIL', 'TCV 116', 'Candesartan cilexetil [USAN]', 'Ratacand', 'Candesartan Cilexetil-d11', 'NSC-758697', 'UNII-R85M2X0D68', 'DTXSID5020239', 'R85M2X0D68', 'MFCD00871371', 'CHEMBL1014', 'DTXCID50239', 'CHEBI:3348', ""1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate"", 'TCY 116', 'NSC 758697', ""1-(cyclohexyloxycarbonyloxy)ethyl 1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate"", '1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate', 'Candesartan 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester', '1261393-19-4', ""1-(((cyclohexyloxy)carbonyl)oxy)ethyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate"", 'CANDESARTAN CILEXETIL (MART.)', 'CANDESARTAN CILEXETIL [MART.]', 'CANDESARTAN CILEXETIL (USP-RS)', 'CANDESARTAN CILEXETIL [USP-RS]', ""1H-BENZIMIDAZOLE-7-CARBOXYLIC ACID, 2-ETHOXY-1-((2'-(1H-TETRAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)METHYL)-, 1-(((CYCLOHEXYLOXY)CARBONYL)OXY)ETHYL ESTER, (+/-)-"", ""2-ETHOXY-1-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-1H-BENZIMIDAZOLE-7-CARBOXYLIC ACID 1-[[(CYCLOHEXYLOXY)CARBONYL]OXY]ETHYL ESTER"", 'candesartan cilexitil', 'CANDESARTAN CILEXETIL (EP MONOGRAPH)', 'CANDESARTAN CILEXETIL [EP MONOGRAPH]', 'CANDESARTAN CILEXETIL (USP MONOGRAPH)', 'CANDESARTAN CILEXETIL [USP MONOGRAPH]', 'Candesartan 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester', 'Racanda', 'Candesartan hexetil', 'Atacand (TN)', 'Spectrum_001707', 'Candesartan (Cilexetil)', 'Spectrum2_000485', 'Spectrum3_000996', 'Spectrum4_001124', 'Spectrum5_001462', 'Candesartan Celexetil Ester', 'SCHEMBL40831', 'BSPBio_002691', 'Candesartan cilexetil- Bio-X', 'KBioGR_001607', 'KBioSS_002187', ""1-(cyclohexylocarbonyloxy)ethyl-2-ethoxy-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)-1H-benzimidazole-7-carboxylate"", ""1H-Benzimidazolium, 7-carboxy-1-(2-((cyclohexylcarbonyl)oxy)ethyl)-2-ethoxy-1-(2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)-, hydroxide, inner salt, (+-)-"", 'MLS004774127', 'Candesartan cilexetil , 97%', 'SPECTRUM1504261', 'SPBio_000349', 'GTPL8352', 'Candesartan cilexetil (Atacand)', 'KBio2_002187', 'KBio2_004755', 'KBio2_007323', 'KBio3_001911', 'HMS1922J09', 'HMS2093E20', 'HMS3651I08', 'Pharmakon1600-01504261', 'Candesartan cilexetil (JP17/USP)', 'CANDESARTAN CILEXETIL [JAN]', 'BCP22050', 'Tox21_302202', 'AC-204', 'BDBM50318907', 'CANDESARTAN CILEXETIL [VANDF]', 'CCG-39530', 'NSC758697', 's2037', 'AKOS015894954', 'AKOS015920180', 'CANDESARTAN CILEXETIL [WHO-DD]', 'AB07617', 'AM90293', 'BCP9000480', 'CCG-222334', 'DB00796', 'DS-1302', 'KS-1147', 'Candesartan cilexetil, >=98% (HPLC)', 'NCGC00095123-01', 'NCGC00095123-02', 'NCGC00095123-03', 'NCGC00095123-05', 'NCGC00095123-10', 'NCGC00095123-16', 'NCGC00255218-01', '(+-)-1-Hydroxyethyl 2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylate, cyclohexyl carbonate (ester)', ""1-[[(cyclohexyloxy)carbonyl]oxy]ethyl 2-ethoxy-1-[[2'-(1h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-benzimidazole-7-carboxylate"", ""1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-(ethyloxy)-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylate"", ""1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester, (+-)-"", ""2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid 1-cyclohexyloxycarbonyloxy-ethyl ester"", 'BC164274', 'HY-17505', 'SMR003500784', 'SY051248', 'CANDESARTAN CILEXETIL [ORANGE BOOK]', 'SBI-0206767.P001', 'C2635', 'CAS-145040-37-5', 'NS00006138', 'SW220041-1', 'C07709', 'D00626', 'EN300-118698', 'AB01274805-01', 'AB01274805_02', 'AB01274805_03', 'H212/91', 'L006257', 'SR-05000001976', 'Camptothecine, Antibiotic for Culture Media Use Only', 'Q-200786', 'SR-05000001976-1', 'BRD-A65671304-001-02-6', 'BRD-A65671304-001-03-4', 'Q27075664', 'Z1515383338', 'CANDESARTAN 1-(((CYCLOHEXYLOXY)CARBONYL)OXY)ETHYL ESTER [MI]', 'Candesartan cilexetil, European Pharmacopoeia (EP) Reference Standard', 'Candesartan cilexetil, United States Pharmacopeia (USP) Reference Standard', 'Candesartan cilexetil for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Candesartan cilexetil for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Candesartan Cilexetil, Pharmaceutical Secondary Standard; Certified Reference Material', ""(+/-)-1-(cyclohexyloxycarbonyloxy)ethyl 2-ethoxy-1-[2'-(1H-tetrazol-5-yl) biphenyl-4-yl]methylbenzimidazole-7-carboxylate"", ""(+/-)-1-(cyclohexyloxycarbonyloxy)ethyl 2-ethoxy-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methylbenzimidazole-7-carboxylate"", '(+/-)-1-HYDROXYETHYL 2-ETHOXY-1-(P-(O-1H-TETRAZOL-5-YLPHENYL)BENZYL)-7-BENZIMIDAZOLECARBOXYLATE, CYCLOHEXYL CARBONATE (ESTER)', '(+/-)1-HYDROXYETHYL 2-ETHOXY-1-(P-(O-1H-TETRAZOL-5-YLPHENYL)BENZYL)-7-BENZIMIDAZOLECARBOXYLATE, CYCLOHEXYL CARBONATE (ESTER)', ""1-(((Cyclohexyloxy)carbonyl)oxy)ethyl1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate"", ""1-(Cyclohexyloxycarbonyloxy)ethyl-2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazol-7-carboxylate"", ""1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate"", '1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl] methyl]benzimidazole-4-carboxylate', ""1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester"", ""2-Ethoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid 1-cyclohexyloxycarbonyloxy-ethyl ester"", ""2-Ethoxy-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid 1-cyclohexyloxycarbonyloxy-ethyl ester"", ""2-ethoxy-3-[2'-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3h-benzoimidazole-4-carboxylic acid 1-cyclohe"", 'Candesartan cilexetil', 'Candesartan Cilexetil', '145040-37-5']"	610.253983	4.558810000000004	both	mcedrug	pluskal_fda_drugs_5005_L5_id
SSDRNUPMYCFXGM-ZZHSESOFSA-N	SSDRNUPMYCFXGM	Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1	Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1	Valemetostat	['Valemetostat', '1809336-39-7', 'Valemetostat [INN]', 'EZH1/2 inhibitor DS-3201', '60RD0234VE', 'DS-3201', 'UNII-60RD0234VE', '(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide', 'DS-3201b', 'DS3201', 'Ezharmia', 'Valemetostat?', 'Valemetostat 2HCl', 'Valemetostat (DS-3201)', 'VALEMETOSTAT [WHO-DD]', 'CHEMBL4597193', 'SCHEMBL18393626', 'SCHEMBL18393627', 'SCHEMBL18639210', '(R)-OR-S2', 'GTPL12282', 'EX-A3423', 'NSC813381', 's8926', 'AKOS040740515', 'DS-3201DS-3201', 'NSC-813381', 'AC-36896', 'MS-29068', 'HY-109108', 'CS-0039740', 'D11551', 'A934550', '(2R)-7-chloro-2-[trans-4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide', '(R)-7-chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4R)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide', 'Valemetostat tosylate', '1809336-93-3', 'Valemetostat (tosylate)', 'Valemetostat tosylayte', 'DS-3201 tosylate', 'VALEMETOSTAT TOSILATE', '6N79I7X5II', '1809336-93-3 (tosylate)', 'Valemetostat tosilate (JAN)', 'VALEMETOSTAT TOSILATE [JAN]', '(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;4-methylbenzenesulfonic acid', '(2R)-7-chloro-2-[trans-4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide tosylate', '(R)-7-Chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-(trans-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide 4-methylbenzenesulfonate', 'DS-3201 (tosylate)', 'UNII-6N79I7X5II', 'CHEMBL4594405', 'SCHEMBL18393873', 'GLXC-26573', 'AKOS040740514', 'HY-109108A', 'MS-31014', 'CS-0101884', 'D11662', 'G16878', '(R)-7-Chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4R)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide 4-methylbenzenesulfonate', '(R)-7-Chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4R)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide4-methylbenzenesulfonate', 'Valemetostat', 'Valemetostat (tosylate)', '1809336-93-3']	487.223784	4.192880000000003	positive	mcedrug	pluskal_fda_drugs_5005_L5_id
MCGSCOLBFJQGHM-SCZZXKLOSA-N	MCGSCOLBFJQGHM	Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	abacavir	['abacavir', '136470-78-5', 'Ziagen', 'Abacavir sulfate', '1592U89', 'Abacavir [INN]', '(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', 'Abacavir (INN)', 'CHEBI:421707', 'WR2TIP26VS', '((1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol', 'MFCD00903850', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol', '{(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol', '2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-', 'NSC-742406', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol', '[(1s,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-cyclopent-2-enyl]methanol', 'Avacavir', 'ABC', '136777-48-5', '(1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-2-cyclopentene-1-methanol', '2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S-cis)-', '(+/-)-Abacavir', 'Abacavir [INN:BAN]', 'UNII-WR2TIP26VS', 'DTXSID4046444', 'NSC742406', 'Ziagen (TM)(*Succinate salt*)', '{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol', '2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S,4R)-', 'NCGC00164560-01', 'ABACAVIR [MI]', 'ABACAVIR [VANDF]', 'AVACAVIR [VANDF]', 'ABACAVIR [MART.]', 'ABACAVIR [WHO-DD]', 'Epitope ID:137341', 'ABACAVIR [EMA EPAR]', 'CHEMBL1380', 'SCHEMBL38632', 'MLS006010117', 'GTPL11152', 'MCGSCOLBFJQGHM-SCZZXKLOSA-N', 'SRCA-00004', 'BCP07728', 'Abacavir (1.0 mg/mL in Methanol)', 'BDBM50366816', 's5215', 'AKOS024464970', 'AC-1299', 'CCG-267342', 'CS-1354', 'DB01048', 'DT-0030', 'NSC 742406', '(+/-)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', '(-)-CIS-4-(2-AMINO-6-(CYCLOPROPYLAMINO)-9H-PURIN-9-YL)-2-CYCLOPENTENE-1-METHANOL', 'NCGC00164560-02', 'NCGC00164560-05', 'NCGC00164560-17', 'BA166801', 'HY-17423', 'SMR004701251', 'NS00007385', 'C07624', 'D07057', 'EN300-258000', 'AB01566826_01', 'A807079', 'A905952', 'Q304330', 'J-700136', '((1s,4r)-4-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)cyclopent-2-enyl)methanol', '(+/-)-cis-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol', '[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;Abacavir', 'Abacavir (sulfate)', '216699-07-9', 'Abacavir (monosulfate)', '4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-(1S,4R)-2-cyclopentene-1-methanolsulfate', '(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol, monosulfate', 'SCHEMBL40818', 'CHEMBL1200619', 'MBFKCGGQTYQTLR-SCYNACPDSA-N', 'HY-17423B', 'AKOS015994684', 'KS-1221', 'CS-0083626', '188062-50-2', 'abacavir', 'Abacavir (sulfate)', '188062-50-2']	286.154209	-0.0973399999999999	positive	mcedrug	pluskal_fda_drugs_5005_L5_id
BSHWLCACYCVCJE-UHFFFAOYSA-N	BSHWLCACYCVCJE	CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1	CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1	Eprazinone	['Eprazinone', '10402-90-1', '3-(4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl)-2-methyl-1-phenylpropan-1-one', 'Eprazinonum', 'Eprazinona', '3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one', '1-(2-Phenyl-2-ethoxyethyl)-4-(2-benzyloxypropyl)piperazine', '3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenone', '883YNL63WU', 'CHEBI:82716', 'Eprazinone (INN)', '3-(4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl)-2-methyl-1-phenyl-1-propanone', 'EPRAZINONE [INN]', '1-Propanone, 3-(4-(2-ethoxy-2-phenylethyl)-1-piperazinyl)-2-methyl-1-phenyl-', '1-Propanone, 3-[4-(2-ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-', 'Eprazinone [INN:DCF]', '3-(4-(.beta.-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenone', 'Eprazinonum [INN-Latin]', 'Eprazinona [INN-Spanish]', '3-[4-(2-ethoxy-2-phenyl-ethyl)piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one;3-[4-(2-ethoxy-2-phenyl-ethyl)piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one', 'NCGC00167445-01', 'EINECS 233-873-3', 'BRN 0844684', 'UNII-883YNL63WU', 'Eprazinon', 'EPRAZINONE [MI]', '1-(2-PHENYL-2-ETHOXY)ETHYL-4-(2-BENZOYL)PROPYLPIPERAZINE', 'EPRAZINONE [WHO-DD]', 'SCHEMBL20156', '5-23-02-00216 (Beilstein Handbook Reference)', 'CHEMBL1885437', 'DTXSID1048336', 'Propiophenone, 2-(4-(beta-ethoxyphenethyl)-1-piperazinyl)methyl-', 'MFCD00866843', 'AKOS005066066', 'DB08990', 'NCGC00167445-03', 'AS-73208', 'NS00010370', 'D07902', 'F15043', 'AB01565801_02', 'A851213', 'Q389207', 'SR-01000945262', 'J-001095', 'SR-01000945262-1', 'Propiophenone, 2-(4-(.beta.-ethoxyphenethyl)-1-piperazinyl)methyl-', '3-[4-(.beta.-Ethoxyphenylethyl)-1-piperazinyl]-2-methylpropiophenone', '3-(4-(1-phenylethoxy)-3-ethylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one', '3-[4-(2-ethoxy-2-phenyl-ethyl)piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one', '3-[4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-1-propanone, AldrichCPR', '3-[4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-1-propanone, dihydrochloride', '10402-53-6', 'EPRAZINONE DIHYDROCHLORIDE', 'eprazinone hydrochloride', '3-(4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl)-2-methyl-1-phenylpropan-1-one dihydrochloride', 'Eprazinone 2HCl', 'Eftapan', 'Resplen', 'Mucitux', 'Eprazinone HCl', 'NSC 317935', 'Eprazinone hydrochloride [JAN]', 'Eprazinone (dihydrochloride)', 'DTXSID1046631', 'CHEBI:31551', '394X1L8I9Y', '1-(2-Benzoylpropyl)-2-(2-ethoxy-2-phenylethyl)piperazine dihydrochloride', '1-(2-Phenyl-2-ethoxy)ethyl-4-(2-benzyloxy)propylpiperazine dihydrochloride', '2-(4-(beta-Ethoxyphenethyl)-1-piperazinylmethyl)propiophenone dihydrochloride', '3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one dihydrochloride', 'Eprazinone hydrochloride (JAN)', 'DTXCID9026631', 'CAS-10402-53-6', 'NSC-317935', 'EINECS 233-872-8', '746 CE', 'UNII-394X1L8I9Y', 'Resplen (TN)', 'Eprazinonedihydrochloride', '1-Propanone, 3-(4-(2-ethoxy-2-phenylethyl)-1-piperazinyl)-2-methyl-1-phenyl-, dihydrochloride', '3-(4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl)-2-methyl-1-phenyl-1-propanone dihydrochloride', '3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methyl-1-propiophenone dihydrochloride', 'C24H34Cl2N2O2', 'CHEMBL2359721', 'SCHEMBL21807703', 'HY-B2078A', 'BPMQVOKMMQFZGV-UHFFFAOYSA-N', 'BCP13485', 'Tox21_112449', 'MFCD01695215', 's4137', 'AKOS016008437', 'Tox21_112449_1', 'AC-8087', 'CCG-269264', 'DS-3924', 'EPRAZINONE DIHYDROCHLORIDE [MI]', '3-(4-(2-ETHOXY-2-PHENYLETHYL)PIPERAZIN-1-YL)-2-METHYL-1-PHENYLPROPAN-1-ONE 2HCL', '3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenone dihydrochloride', 'EPRAZINONE HYDROCHLORIDE [MART.]', 'Propiophenone, 2-(4-(beta-ethoxyphenethyl)-1-piperazinyl)methyl-, dihydrochloride', 'EPRAZINONE HYDROCHLORIDE [WHO-DD]', 'NCGC00167445-02', 'CS-0019683', 'NS00085433', 'D01106', 'A896306', 'Q27104199', '1-(2-ethoxy-2-phenylethyl)-4-(2-methyl-3-oxo-3-phenylpropyl)piperazinediium dichloride', '3-(4-(.BETA.-ETHOXYPHENETHYL)PIPERAZIN-1-YL)-2-METHYLPROPIOPHENONE DIHYDROCHLORIDE', '1-(2-Benzoylpropyl)-4-(2-ethoxy-2-phenylethyl)piperazine dihydrochloride; 3-[4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one dihydrochloride;Eprazinone 2HCl', 'Eprazinone', 'Eprazinone (dihydrochloride)', '10402-53-6']	380.246378	3.791380000000003	positive	mcedrug	pluskal_fda_drugs_5005_L6_id
SECKRCOLJRRGGV-UHFFFAOYSA-N	SECKRCOLJRRGGV	CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12	CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12	Vardenafil	['Vardenafil', '224785-90-4', 'Levitra', 'Vivanza', 'Vardenafil ODT', 'HSDB 7304', 'UNII-UCE6F4125H', 'BAY38-9456', 'UCE6F4125H', 'CHEBI:46295', 'Levitra (TN)', 'BAY-389456', 'CHEMBL1520', '1-((3-(3,4-Dihydro-5-methyl-4-oxo-7-propylimidazo(5,1-f)-as-triazin-2-yl)-4-ethoxyphenyl)sulfonyl)-4-ethylpiperazine', '2-(2-Ethoxy-5-(4-ethylpiperazin-1-yl-1-sulfonyl)phenyl)-5-methyl-7-propyl-3H-imidazo(5,1-f)(1,2,4)triazin-4-one', '2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE', 'VDN', 'DTXSID3048318', 'EC 607-088-5', 'BAY 38-9456', 'VARDENAFIL (MART.)', 'VARDENAFIL [MART.]', '2-(2-ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one', '2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(3H)-one', '2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one', 'Piperazine, 1-((3-(1,4-dihydro-5-methyl-4-oxo-7-propylimidazo(5,1-f)(1,2,4)triazin-2-yl)-4-ethoxyphenyl)sulfonyl)-4-ethyl-', '2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one', '224789-15-5', '2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo(5,1-f)(1,2,4)triazin-4(1H)-one', '2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo(5,1-f)triazin-4(3H)-one', '1189685-70-8', 'SR-05000001442', 'NCGC00167533-01', 'Vardenafilo', 'Vardenafilum', 'Vardenafil [USAN:INN:BAN]', 'Vardenafil (Vivanza)', 'VARDENAFIL [MI]', 'VARDENAFIL [INN]', 'Vardenafil (USAN/INN)', 'VARDENAFIL [HSDB]', 'VARDENAFIL [USAN]', 'VARDENAFIL [VANDF]', 'SCHEMBL5772', 'VARDENAFIL [WHO-DD]', 'BSPBio_002392', 'VARDENAFIL [EMA EPAR]', 'GTPL7320', 'DTXCID5028293', 'BDBM14776', 'G04BE09', 'HMS2089K04', 'HMS3715F19', 'BCP02961', 'EX-A2806', 'HY-B0442', 'AKOS005574038', 'AKOS015994765', 'AKOS022186043', 'CCG-221149', 'DB00862', 'GS-6519', 'KS-5073', 'SB17349', 'NCGC00167533-03', '1-(((3-(3,4-dihydro-5-methyl)-4-oxo-7-propylimidazo(5,1-f)-as-triazin-2-yl)-4-ethoxyphenyl)sulfonyl)-4-ethylpiperazine', 'BCP0726000254', 'SBI-0206836.P001', 'NS00004123', 'D08668', 'AB00698215-08', 'AB01274740-01', 'AB01274740_02', 'AB01274740_03', 'AB01275440-01', 'Q424161', 'J-014730', 'SR-05000001442-1', 'SR-05000001442-2', 'BRD-K13926615-003-01-7', 'BRD-K13926615-003-02-5', 'Z2588038957', '2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4-ol', '2-(2-ethoxy-5-(4-ethylpiperazin-1-ylsulfonyl)phenyl)-5-methyl-7-propylimidazo[1,5-f][1,2,4]triazin-4(1H)-one', '2-[2-ethoxy-5-(4-ethyl-piperazine-1-sulphonyl)-phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one', '2-[2-ethoxy-5-(4-ethyl-piperazine-1-sulphonyl)-phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazine-4-one', '2-[2-ethoxy-5-(4-ethylpiperazine-1-sulfonyl)phenyl]-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one', '2-[2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-5-methyl-7-propyl-imidazo[5,1-f][1,2,4]triazin-4-one', '2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one', '2-{2-ethoxy-5-[(4-ethylpiperazine-1-)sulfonyl]phenyl}-5-methyl-7-propyl-3H,4H-imidazo[1,5-a][1,2,4]triazin-4-one', 'citric acid;2-[2-ethoxy-5-(4-ethylpiperazino)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one', 'Vardenafil', 'Vardenafil', '224785-90-4']	488.220575	1.6962400000000002	both	mcedrug	pluskal_fda_drugs_5005_L6_id
ZDXUKAKRHYTAKV-UHFFFAOYSA-N	ZDXUKAKRHYTAKV	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1	Lercanidipine	['Lercanidipine', '100427-26-7', 'Lercanidipine [INN]', 'Lercanil', 'Lercanidipine (INN)', 'V7XTJ4R0BH', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[(3,3-diphenylpropyl)methylamino]-1,1-dimethylethyl] 5-methyl ester', 'masnidipine', '3-(1-((3,3-diphenylpropyl)(methyl)amino)-2-methylpropan-2-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Lercanil (TN)', 'NCGC00167492-01', 'UNII-V7XTJ4R0BH', 'Lercanidipine [INN:BAN]', 'Lercanidipine?', '2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] ester O3-methyl ester', '5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'LERCANIDIPINE [MI]', 'SCHEMBL25268', 'LERCANIDIPINE [WHO-DD]', 'CHEMBL250270', 'SCHEMBL6846222', 'DTXSID2048327', 'CHEBI:135930', 'ZDXUKAKRHYTAKV-UHFFFAOYSA-N', 'HMS3604G05', 'BCP21318', 'HY-B0612', 's5861', 'AKOS005571238', 'DB00528', 'SDCCGSBI-0633690.P001', 'NCGC00167492-02', 'NCGC00167492-11', '(+-)-2-((3,3-Diphenylpropyl)methylamino)-1,1-dimethylethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'AC-15409', 'AS-75252', 'FT-0631006', 'NS00002039', 'C13971', 'D08111', 'A800200', 'A929939', 'EN300-19767833', 'Q410492', 'SR-01000884000', 'SR-01000884000-1', '[2-oxo-3-(3-trifluoromethyl-phenoxy)-propyl]-phosphonic', '2-((3,3-DIPHENYLPROPYL)METHYLAMINO)-1,1-DIMETHYLETHYL METHYL (4RS)-2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 2-((3,3-DIPHENYLPROPYL)METHYLAMINO)-1,1-DIMETHYLETHYL METHYL ESTER', '3,5-Pyridinedicarboxylic acid, 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(3,3-diphenylpropyl)methylamino)-1,1-dimethylethyl methyl ester', 'O5-[1-[3,3-diphenylpropyl(methyl)amino]-2-methyl-propan-2-yl] O3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Lercanidipine (hydrochloride)', '132866-11-6', 'Lercanidipine', 'Lercanidipine (hydrochloride)', '132866-11-6']	611.299536	5.933660000000006	both	mcedrug	pluskal_fda_drugs_5005_L6_id
VWLHWLSRQJQWRG-UHFFFAOYSA-O	VWLHWLSRQJQWRG	CC[N+](C)(C)c1cc(O)ccc1	CC[N+](C)(C)c1cc(O)ccc1	edrophonium	"['edrophonium', 'Tensilon', 'EDROPHONIUM ION', 'Edrophonum', '312-48-1', 'Benzenaminium, N-ethyl-3-hydroxy-N,N-dimethyl-', 'Edrophonium cation', 'Edrophone Chloride', 'ethyl-(3-hydroxyphenyl)-dimethylazanium', 'Edrofonio cloruro [DCIT]', 'N-ethyl-3-hydroxy-N,N-dimethylanilinium', '(3-hydroxyphenyl)dimethylethylammonium', '70FP3JLY7N', '3-hydroxy-N,N-dimethyl-N-ethylanilinium', 'Ethyl-(3-hydroxy-phenyl)-dimethyl-ammonium', 'N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium', 'CHEBI:251408', 'Ammonium, ethyl(m-hydroxyphenyl)dimethyl-(8CI)', 'Bromide, Edrophonium', 'ENLON-PLUS', 'NCGC00015409-02', 'CAS-116-38-1', 'UNII-70FP3JLY7N', 'Spectrum_000442', 'Edrophonium Chloride, 3', 'Prestwick0_000083', 'Prestwick1_000083', 'Prestwick2_000083', 'Prestwick3_000083', 'Spectrum2_001110', 'Spectrum4_000736', 'Spectrum5_001531', 'Lopac-E-3256', 'EDROPHONIUM [VANDF]', 'cid_8307', 'CHEMBL1104', 'Lopac0_000511', 'SCHEMBL34790', 'BSPBio_000006', 'BSPBio_002386', 'EDROPHONIUM [WHO-DD]', 'KBioGR_001032', 'KBioSS_000922', 'DivK1c_000809', 'SPBio_001220', 'SPBio_001945', 'BPBio1_000008', 'GTPL9073', 'DTXSID4046943', 'KBio1_000809', 'KBio2_000922', 'KBio2_003490', 'KBio2_006058', 'NINDS_000809', 'VWLHWLSRQJQWRG-UHFFFAOYSA-O', 'BDBM120262', 'CCG-204602', 'DB01010', 'IDI1_000809', 'NCGC00015409-01', 'NCGC00015409-03', 'NCGC00015409-04', 'NCGC00015409-05', 'NCGC00015409-06', 'NCGC00015409-07', 'NCGC00015409-08', 'NCGC00015409-15', 'NCGC00023975-03', 'AB00053796', 'ETHYL(M-HYDROXYPHENYL)DIMETHYLAMMONIUM', 'NS00015408', 'C06976', 'AB00053796_15', 'Q3177745', 'Edrophonium chloride', '116-38-1', 'N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium chloride', 'Antirex', 'Enlon', 'Tensilon chloride', 'Reversol', 'Edrophonii chloridum', 'Ethyl(m-hydroxyphenyl)dimethylammonium chloride', 'Cloruro de edrofonio', ""Chlorure d'edrophonium"", 'Edrofonio cloruro', 'N-ethyl-3-hydroxy-N,N-dimethylanilinium chloride', 'Benzenaminium, N-ethyl-3-hydroxy-N,N-dimethyl-, chloride', 'Edrophonium (chloride)', 'TENSILON PRESERVATIVE FREE', 'UNII-QO611KSM5P', 'EINECS 204-138-4', 'QO611KSM5P', 'Edrophonium Chloride Preservative Free', 'NSC-759577', 'CHEBI:4759', 'DTXSID1022978', 'Edrophonii chloridum [INN-Latin]', 'Cloruro de edrofonio [INN-Spanish]', ""Chlorure d'edrophonium [INN-French]"", 'Ammonium, dimethylethyl(m-hydroxyphenyl)-, chloride', 'MLS000028677', 'DTXCID302978', '(3-hydroxyphenyl)dimethylethylammonium chloride', 'ethyl-(3-hydroxyphenyl)-dimethylazanium;chloride', '3-hydroxy-N,N-dimethyl-N-ethylanilinium chloride', 'NSC 759577', 'AMMONIUM, ETHYL(m-HYDROXYPHENYL)DIMETHYL-, CHLORIDE', 'SMR000058672', 'Edrophonium chloride [USP:INN:BAN:JAN]', 'Benzenaminium, N-ethyl-3-hydroxy-N,N-dimethyl-, chloride (1:1)', 'ENLON-PLUS COMPONENT EDROPHONIUM CHLORIDE', 'EDROPHONIUM CHLORIDE COMPONENT OF ENLON-PLUS', 'Edrophonii chloridum (INN-Latin)', 'Cloruro de edrofonio (INN-Spanish)', ""Chlorure d'edrophonium (INN-French)"", 'EDROPHONIUM CHLORIDE (MART.)', 'EDROPHONIUM CHLORIDE [MART.]', 'EDROPHONIUM CHLORIDE (USP-RS)', 'EDROPHONIUM CHLORIDE [USP-RS]', 'Edrophonium chloride (USP:INN:BAN:JAN)', 'EDROPHONIUM CHLORIDE (EP MONOGRAPH)', 'EDROPHONIUM CHLORIDE [EP MONOGRAPH]', 'EDROPHONIUM CHLORIDE (USP MONOGRAPH)', 'EDROPHONIUM CHLORIDE [USP MONOGRAPH]', 'SR-01000000275', 'Tensilon (TN)', 'Prestwick_192', 'Adrophonium (cation)', 'Chloride, Edrophonium', 'Enlon (TN)', 'EDROPHONIUMCHLORIDE', 'Opera_ID_1421', 'CHEMBL1128', 'SCHEMBL34789', 'MLS001074086', 'SPECTRUM2300219', 'HMS502I11', 'EDROPHONIUM CHLORIDE [MI]', 'EDROPHONIUM CHLORIDE [INN]', 'EDROPHONIUM CHLORIDE [JAN]', 'HMS1568A08', 'HMS1922J20', 'HMS2093N16', 'HMS2095A08', 'HMS2233G08', 'HMS3259E12', 'HMS3261H03', 'HMS3369M15', 'HMS3712A08', 'HMS3886D07', 'Pharmakon1600-02300219', 'HY-B0882', 'EDROPHONIUM CHLORIDE [VANDF]', 'Tox21_110138', 'Tox21_500511', 'CCG-39644', 'MFCD00055064', 'NSC759577', 'EDROPHONIUM CHLORIDE [WHO-DD]', 'EDROPHONIUM CHLORIDE [WHO-IP]', 'AKOS015890417', 'Tox21_110138_1', 'CS-4337', 'DS-0552', 'Edrophonium chloride (JP17/USP/INN)', 'LP00511', 'NC00561', 'NCGC00015409-11', 'NCGC00093908-01', 'NCGC00093908-02', 'NCGC00093908-03', 'NCGC00093908-04', 'NCGC00093908-05', 'NCGC00261196-01', 'EDROPHONIUM CHLORIDE [ORANGE BOOK]', 'EDROPHONII CHLORIDUM [WHO-IP LATIN]', 'EU-0100511', 'FT-0657849', 'NS00079218', 'D00994', 'E 3256', 'EN300-7370174', 'Ethyl(m-hydroxyphenyl) Dimethylammonium Chloride', 'ethyl-(3-hydroxyphenyl)-dimethylammonium chloride', 'A803607', 'ethyl-(3-hydroxyphenyl)-dimethyl-azanium chloride', 'J-003433', 'SR-01000000275-2', 'SR-01000000275-4', 'SR-01000000275-6', 'N-Ethyl-3-hydroxy-N,N-dimethyl-benzenaminium chloride', 'Q27068168', 'Edrophonium chloride, EuropePharmacopoeia (EP) Reference Standard', 'Edrophonium chloride, United States Pharmacopeia (USP) Reference Standard', 'edrophonium', 'Edrophonium (chloride)', '116-38-1']"	166.122641	1.1359799999999998	positive	mcedrug	pluskal_fda_drugs_5005_L6_id
GNXFOGHNGIVQEH-UHFFFAOYSA-N	GNXFOGHNGIVQEH	COc1ccccc1OCC(O)COC(N)=O	COc1ccccc1OCC(O)COC(N)=O	methocarbamol	['methocarbamol', '532-03-6', 'Robaxin', 'Lumirelax', 'Delaxin', 'Metocarbamol', 'Metocarbamolo', 'Etroflex', 'Methocal', 'Metofenia', 'Miolaxene', 'Miorilas', 'Myolaxene', 'Parabaxin', 'Reflexyn', 'Relestrid', 'Romethocarb', 'Surquetil', 'Tresortil', 'Avetil', 'Miowas', 'Perilax', 'Robinax', 'Forbaxin', 'Metofenina', 'Neuraxin', '2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamate', 'Guaiphenesin carbamate', 'Guaiacol glyceryl ether carbamate', 'Guaiphenesine carbamate', 'AHR 85', 'Glycerylguaiacolate carbamate', 'Glycerylguajacol-carbamat', 'Methocarbamolum', 'Robaxine', 'Robamol', 'Robaxan', 'Robaxon', 'Guiacol-gliceriletere monocarbammato', '3-(o-Methoxyphenoxy)-2-hydroxypropyl carbamate', 'ROBAXIN-750', '3-(2-Methoxyphenoxy)-1-glyceryl carbamate', '3-(o-Methoxyphenoxy)-1,2-propanediol 1-carbamate', '1,2-Propanediol, 3-(2-methoxyphenoxy)-, 1-carbamate', 'NSC 170960', 'HSDB 3122', '2-Hydroxy-3-(o-methoxyphenoxy)propyl 1-carbamate', '[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate', 'EINECS 208-524-3', 'Metocarbamol [INN-Spanish]', 'Methocarbamolum [INN-Latin]', 'NSC-170960', 'BRN 1884446', 'DTXSID6023286', 'UNII-125OD7737X', '1,2-Propanediol, 3-(o-methoxyphenoxy)-, 1-carbamate', 'Carbamic acid, 2-hydroxy-3-(o-methoxyphenoxy)propyl ester', 'MFCD00057662', '125OD7737X', 'MLS000028610', 'DTXCID503286', 'CHEBI:77498', '(R)-Methocarbamol', 'Methocarbamol [USP:INN:BAN:JAN]', 'NSC170960', 'ROBAXISAL COMPONENT METHOCARBAMOL', '(+-)-3-(o-Methoxyphenoxy)-1,2-propanediol 1-carbamate', 'SMR000058719', 'Traumacut', 'METHOCARBAMOL COMPONENT OF ROBAXISAL', 'Metocarbamol (INN-Spanish)', 'Methocarbamolum (INN-Latin)', 'METHOCARBAMOL (MART.)', 'METHOCARBAMOL [MART.]', 'METHOCARBAMOL (USP-RS)', 'METHOCARBAMOL [USP-RS]', '(RS)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate', 'Metocarbamolo [DCIT]', 'Robaxisol', '(+/-)-3-(O-METHOXYPHENOXY)-1,2-PROPANEDIOL 1-CARBAMATE', 'Methocarbamol (USP:INN:BAN:JAN)', 'METHOCARBAMOL (USP MONOGRAPH)', 'METHOCARBAMOL [USP MONOGRAPH]', '1,2-PROPANEDIOL, 3-(2-METHOXYPHENOXY)-, 1-CARBAMATE, (+/-)-', 'Carbamate, Guaiphenesin', 'SR-01000000240', '2-hydroxy-3-{[2-(methyloxy)phenyl]oxy}propyl carbamate', 'Robaxin-V Tablets', 'NCGC00016492-01', 'Methocarbamol,(S)', '145841-69-6', 'CAS-532-03-6', 'Prestwick_614', 'Delaxin (TN)', 'Robaxin (TN)', 'Methocarbamol Tablets', 'METHCARBAMOL', 'Robaxin-V Injectable', 'Methocarb 500-EZS', 'Robaxisol (Salt/Mix)', 'Spectrum_000997', 'Methocarbamol (Robaxin)', 'Opera_ID_1471', 'Prestwick0_000184', 'Prestwick1_000184', 'Prestwick2_000184', 'Prestwick3_000184', 'Spectrum2_001272', 'Spectrum3_000496', 'Spectrum4_000049', 'Spectrum5_000956', 'METHOCARBAMOL [MI]', '2-Hydroxy-3-(o-methoxyphenoxy)propyl carbamate', 'METHOCARBAMOL [INN]', 'METHOCARBAMOL [JAN]', 'METHOCARBAMOL [HSDB]', 'SCHEMBL34365', 'BSPBio_000107', 'BSPBio_001991', 'KBioGR_000517', 'KBioSS_001477', 'METHOCARBAMOL [VANDF]', '3-(2-Methoxyphenoxy)-1,2-propanediol 1-carbamate', 'MLS001148605', 'DivK1c_000434', 'SPECTRUM1500397', 'WLN: ZVO1YQ1OR BO1', 'SPBio_001264', 'SPBio_002028', 'METHOCARBAMOL [WHO-DD]', 'BPBio1_000119', 'CHEBI:6832', 'GTPL6829', 'Methocarbamol (JAN/USP/INN)', 'Methocarbamol Granules DC 90%', 'CHEMBL1201117', 'HMS501F16', 'KBio1_000434', 'KBio2_001477', 'KBio2_004045', 'KBio2_006613', 'KBio3_001491', 'M03BA03', 'GNXFOGHNGIVQEH-UHFFFAOYSA-N', 'NINDS_000434', 'HMS1568F09', 'HMS1920L19', 'HMS2091D14', 'HMS2095F09', 'HMS2233G18', 'HMS3259M17', 'HMS3369B17', 'HMS3655O06', 'HMS3712F09', 'METHOCARBAMOL [GREEN BOOK]', 'Pharmakon1600-01500397', 'METHOCARBAMOL [ORANGE BOOK]', 'BCP13801', 'HY-B0262', 'Tox21_110454', 'CCG-39655', 'NSC757112', 's1736', 'Methocarbamol Tablets, USP, 500 mg', 'Methocarbamol Tablets, USP, 750 mg', 'AKOS015960743', 'Tox21_110454_1', 'DB00423', 'NC00509', 'NSC-757112', 'IDI1_000434', 'NCGC00018257-02', 'NCGC00018257-03', 'NCGC00018257-04', 'NCGC00018257-07', 'NCGC00018257-08', 'NCGC00018257-16', 'NCGC00089805-02', 'NCGC00089805-03', '1, 3-(o-methoxyphenoxy)-, 1-carbamate', 'AC-12037', 'AS-11691', 'SY035642', '1, 3-(2-methoxyphenoxy)-, 1-carbamate', 'SBI-0051442.P003', '3-O-(2-Methoxyphenyl)-1-glyceryl carbamate', 'AB00052040', 'FT-0628302', 'FT-0671053', 'M2254', 'NS00001031', 'SW196781-3', 'D00402', 'D70323', 'EN300-119525', 'AB00052040-15', 'AB00052040_16', 'AB00052040_17', '2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamate #', 'A829442', 'Q411456', 'rac-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate', 'SR-01000000240-2', 'SR-01000000240-3', '(+-)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate', 'BRD-A31521121-001-05-8', 'Guaiacol glyceryl ether carbamate, analytical standard', 'Z1521553984', 'Carbamic Acid 2-Hydroxy-3-(2-methoxyphenoxy)propyl Ester', 'carbamic acid [2-hydroxy-3-(2-methoxy-phenoxy)-propyl] ester', 'Methocarbamol, United States Pharmacopeia (USP) Reference Standard', 'Methocarbamol, Pharmaceutical Secondary Standard; Certified Reference Material', '3967-43-9', 'methocarbamol', 'Methocarbamol', '532-03-6']	241.095023	-0.3946200000000001	missing	mcedrug	pluskal_fda_drugs_5005_L6_id
RIJLVEAXPNLDTC-UHFFFAOYSA-N	RIJLVEAXPNLDTC	O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1	O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1	1206101-20-3	['1206101-20-3', 'Filgotinib', 'GLPG0634', '1206161-97-8', 'GLPG-0634', 'N-(5-(4-((1,1-dioxidothiomorpholino)methyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide', 'Filgotinib (GLPG0634)', 'N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'Filgotinib(GLPG0634)', 'GS-6034 FREE BASE', '3XVL385Q0M', 'G146034', 'G-146034', 'N-[5-[4-[(1,1-Dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'Jyseleca', 'Filgotinib [INN]', 'N-(5-(4-((1,1-dioxidothiomorpholino)methyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide.', 'Filgotinib [USAN:INN]', 'UNII-3XVL385Q0M', 'GPLG0634', 'GLPG 0634', 'N-(5-{4-[(1,1-Dioxidothiomorpholin-4-Yl)methyl]phenyl}[1,2,4]triazolo[1,5-A]pyridin-2-Yl)cyclopropanecarboxamide', 'Filgotinib (USAN/INN)', 'FILGOTINIB [USAN]', 'Filgotinib; GPLG0634', 'Filgotinib(GLPG0634)?', 'FILGOTINIB [WHO-DD]', 'SCHEMBL253559', 'Filgotinib pound GLPG0643)', 'GTPL7913', 'CHEMBL3301607', 'AMY3802', 'DTXSID80152935', 'EX-A741', 'BDBM103727', 'HMS3653P15', 'HMS3673E07', 'BCP08496', 'MFCD20527867', 'NSC800100', 's7605', 'AKOS025291103', 'CCG-268951', 'DB14845', 'NSC-800100', 'SB16799', 'NCGC00345855-01', 'NCGC00345855-07', 'AS-16295', 'BF159062', 'HY-18300', 'FT-0700114', 'FT-0761510', 'SW220020-1', 'D10871', 'P12798', 'US8563545, 1', 'EN300-7419864', 'A892158', 'J-690063', 'SYN1158;GLPG 0634; GLPG-0634; Filgotinib', 'Q19904163', 'Z2037280227', 'CYCLOPROPANECARBOXAMIDE, N-(5-(4-((1,1-DIOXIDO-4-THIOMORPHOLINYL)METHYL)PHENYL)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-2-YL)-', 'GLPG0634;N-[5-[4-[(1,1-Dioxido-4-thiomorpholinyl)methyl]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide', 'N-(5-(4-((1,1-OXO-.LAMBDA.6-THIOMORPHOLIN-4-YL)METHYL)PHENYL((1,2,4)TRIAZOLO(1,5-A)PYRIDIN-2-YL)CYCLOPROPANECARBOXAMIDE', 'N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide', 'N-[5-[4-[(6-Cyano-3-pyridinyl)methoxy]phenyl][1,2,4]triazolo[1,5-a]pyridin-2-yl] cyclopropanecarboxa', '1206101-20-3', 'Filgotinib', '1206161-97-8']	425.152161	0.9456500000000004	positive	mcedrug	pluskal_fda_drugs_5005_L6_id
ARFHIAQFJWUCFH-IZZDOVSWSA-N	ARFHIAQFJWUCFH	CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1	CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1	NIFURTIMOX	"['NIFURTIMOX', 'Lampit', 'Bayer 2502', '23256-30-6', 'Nifurtimoxum', '(+/-)-Nifurtimox', 'BAY 2502', 'BAYER-2502', 'CCRIS 2201', 'BAY-A2502', 'Nifurtimoxum [INN-Latin]', 'BAY-2502', 'DNDI1613515', 'EINECS 245-531-0', 'UNII-M84I3K7C2O', '(+)-Nifurtimox', 'CHEBI:7566', 'M84I3K7C2O', 'Nifurtimox, (+)-', '4-Thiomorpholinamine, 3-methyl-N-((5-nitro-2-furanyl)methylene)-, 1,1-dioxide', 'UNII-1G5DD3P35C', '4-Thiomorpholinamine, 3-methyl-N-[(5-nitro-2-furanyl)methylene]-, 1,1-dioxide', '1G5DD3P35C', 'DTXCID1025439', 'DTXSID3045439', '4-((5-Nitrofurfurylidene)amino)-3-methylthiomorpholine-1,1-dioxide', 'Thiomorpholine, 3-methyl-4-((5-nitrofurfurylidene)amino)-, 1,1-dioxide', '1-((5-Nitrofurfurylidene)amino)-2-methyltetrahydro-1,4-thiazine-4,4-dioxide', ""3-Methyl-4-(5'-nitrofurylidene-amino)-tetrahydro-4H-1,4-thiazine-1,1-dioxide"", 'Tetrahydro-3-methyl-4-((5-nitrofurfurylidene)amino)-2H-1,4-thiazine 1,1-dioxide', '4-((5-Nitrofurfurylidene)amino)-3-methylthiomorpholine 1,1-dioxide', 'Nifurtimoxum (INN-Latin)', 'NIFURTIMOX (MART.)', 'NIFURTIMOX [MART.]', '39072-15-6', 'BAY A2502', 'Nifurtimox [INN:BAN]', '4-[(5-Nitrofurfurylidene)amino]-3-methylthiomorpholine 1,1-dioxide', '3-Methyl-4-(((5-nitrofuran-2-yl)methylene)amino)thiomorpholine 1,1-dioxide', '4-Thiomorpholinamine, 3-methyl-N-((5-nitro-2-furanyl)methylene)-, 1,1-dioxide, (+)-', '39072-16-7', 'X4KCV4ZI9M', 'SR-01000838852', '(E)-N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine', 'NCGC00016774-01', '(-)-Nifurtimox', 'CAS-23256-30-6', 'Lampit (TN)', 'Nifurtimox, (-)-', 'NIFURTIMOX [MI]', 'NIFURTIMOX [INN]', 'Nifurtimox (USAN/INN)', 'Prestwick2_001024', 'Prestwick3_001024', 'UNII-X4KCV4ZI9M', 'NIFURTIMOX [USAN]', '3-Methyl-N-[(5-nitro-2-furanyl)methylene]-4-thiomorpholinamine 1,1-dioxide', 'NIFURTIMOX [WHO-DD]', 'NIFURTIMOX [WHO-IP]', 'BSPBio_001207', 'BPBio1_001329', 'CHEMBL290960', 'SCHEMBL1650162', 'NIFURTIMOX [ORANGE BOOK]', 'Nifurtimox, >=98% (HPLC)', 'CHEBI:91472', 'BAY2502', 'P01CC01', 'KUC114565N', 'EX-A4624', 'NIFURTIMOXUM [WHO-IP LATIN]', 'Tox21_110604', 'BDBM50259708', 's6459', 'AKOS030527688', 'CS-W020813', 'DB11820', 'HY-W040073', 'KSC-427-39-1', 'MS-24101', 'C08002', 'D00833', 'A912676', 'EN300-21039719', 'J-015055', 'SR-01000838852-2', 'SR-01000838852-3', 'BRD-A84020532-001-03-5', 'BRD-A84020532-001-04-3', '(E)-3-methyl-4-(((5-nitrofuran-2-yl)methylene)amino)thiomorpholine 1,1-dioxide', '3-methyl-4-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1lambda6-thiomorpholine-1,1-dione', '4-Thiomorpholinamine, 3-methyl-N-((5-nitro-2-furanyl)methylene)-, 1,1-dioxide, (-)-', 'N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitro-2-furyl)methanimine', 'TETRAHYDRO-3-METHYL-4-((5-NITROFURFURYLIDENE)AMINO)-4H-1,4-THIAZINE 1,1-DIOXIDE', '(RS)-3-METHYL-N-((1E)-(5-NITRO-2-FURYL)METHYLENE)THIOMORPHOLIN-4-AMINE 1,1-DIOXIDE', 'NIFURTIMOX', 'Nifurtimox', '23256-30-6']"	287.057592	0.2052800000000001	negative	mcedrug	pluskal_fda_drugs_5005_L6_id
HDOZVRUNCMBHFH-UHFFFAOYSA-N	HDOZVRUNCMBHFH	CN(C)CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2	CN(C)CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2	zotepine	['zotepine', '26615-21-4', 'Nipolept', 'Lodopin', 'Zoleptil', 'Zotepina', 'Zotepinum', 'Setous', 'Zotepin', '2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin', 'Ethanamine, 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethyl-', '2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin', 'U29O83JAZW', 'CHEMBL285802', 'DTXSID9023756', 'CHEBI:32316', '2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine', '2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine', 'NCGC00182081-02', '2-((8-Chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethylethanamine', '2-((8-Chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethylethylamine', 'Compound-4', 'Lodopin; Losizopilon; Nipolept; Setous; Zoleptil;', 'Zotepina [Spanish]', 'DTXCID603756', 'Zotepinum [INN-Latin]', 'Zotepina [INN-Spanish]', 'C18H18ClNOS', '2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine', 'Ethanamine, 2-((8-chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethyl-', 'CAS-26615-21-4', 'UNII-U29O83JAZW', 'Zotepine [INN:BAN:JAN]', 'BRN 1435710', 'Engramon', 'Majorpin', 'Setous (TN)', '2-Chloro-11-(2-dimethylaminoethoxy)-dibenzo(b,f)thiepine', 'Zotepine (JAN/INN)', 'ZOTEPINE [INN]', 'ZOTEPINE [JAN]', 'ZOTEPINE [MI]', '2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin [German]', '2-[(8-chlorodibenzo[b,f]-thiepin-10-yl)oxy]-N,N-dimethylethanamine', 'ZOTEPINE [MART.]', 'ZOTEPINE [WHO-DD]', 'GTPL103', '5-17-04-00588 (Beilstein Handbook Reference)', 'SCHEMBL114409', 'BDBM35255', 'HDOZVRUNCMBHFH-UHFFFAOYSA-', 'HMS3713E06', 'BCP06661', 'Tox21_113135', 'DIBENZO(b,f)THIEPIN, 2-CHLORO-11-(2-(DIMETHYLAMINO)ETHOXY)-', 'HB1778', 'MFCD00868143', 'AKOS005066198', 'Tox21_113135_1', 'CCG-220422', 'DB09225', 'FR-1314', 'NCGC00182081-03', 'NCGC00182081-04', 'AS-12557', 'HY-103093', 'CS-0024101', 'FT-0655460', 'NS00002476', 'D01321', 'F87263', 'A818524', 'EN300-18568537', 'L000902', 'Q226905', 'SR-01000872710', 'SR-01000872710-1', '2-(8-chlorobenzo[b][1]benzothiepin-6-yl)oxy-N,N-dimethylethanamine', '2-((3-Chloro-5l4-dibenzo[b,f]thiepin-5-yl)oxy)-N,N-dimethylethan-1-amine', '2-[(8-Chlorodibenzo(Z)[b,f]thiepin- 10-yl)oxy]-N,N-dimethylethanamine', '2-[(8-Chlorodibenzo(Z)[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine', '[2-({6-chloro-2-thiatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxy)ethyl]dimethylamine', '1200591-33-8', 'InChI=1/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3', 'ZOT', 'zotepine', 'Zotepine', '26615-21-4']	331.079763	4.5554600000000045	positive	mcedrug	pluskal_fda_drugs_5005_L6_id
SGOIRFVFHAKUTI-ZCFIWIBFSA-N	SGOIRFVFHAKUTI	CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	Tenofovir	['Tenofovir', '147127-20-6', 'PMPA', '(R)-9-(2-Phosphonomethoxypropyl)adenine', '(R)-PMPA', 'Truvada', 'tenofovir (anhydrous)', 'PMPA gel', '(R)-(((1-(6-AMINO-9H-PURIN-9-YL)PROPAN-2-YL)OXY)METHYL)PHOSPHONIC ACID', 'Tenofovir gel', 'anhydrous tenofovir', 'Tenofovir anhydrous', 'tenofovir (anh.)', 'TFV gel', 'GS-1275', 'Apropovir', 'PMP-A', 'CHEBI:63625', 'anh. tenofovir', 'UNII-W4HFE001U5', 'GS 1275', 'GS-1278', 'Viread (prodrug for Tenofovir)', 'W4HFE001U5', '(R)-9-(Phosphonomethoxypropyl)adenine', '(R)-(1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methylphosphonic acid', '({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid', 'DTXSID9040132', '[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid', 'EC 604-571-2', '147127-20-6 (Tenofovir)', 'UNII-99YXE507IL', 'Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', 'C9H14N5O4P', '9-[(R)-2-(phosphonomethoxy)propyl]adenine', '(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-, (R)-', 'D,L-Tenofovir', '(R)-9-[2-(Phosphonomethoxy)propyl]adenine', 'TENOFOVIR (MART.)', 'TENOFOVIR (USP-RS)', '[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid', '(R)-[[2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic acid', '[2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHONIC ACID', '{[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl}phosphonic acid', 'Phosphonic acid, (((1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-', 'PHOSPHONIC ACID, P-(((1R)-2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY)METHYL)-', 'CHEBI:63716', 'GNA & Tenofovir', 'HHA & Tenofovir', '9-PMPA (tenofovir)', 'PMPA-(R)', 'tenofovirum', 'Tenofovir [USAN:INN:BAN]', 'Rac tenofovir', '((((2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-', 'Tenofovir- Bio-X', '(R)-9-(2-Phosphonoylmethoxypropyl)adenine', 'Tenofovir (Viread)', '9-((R)-2-PHOSPHONOMETHOXY-PROPYL)ADENINE MONOHYDRATE', '9-(2-Phosphonylmethoxypropyl)adenine', 'GS 1278', 'KS-5021', '(((R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid, monohydrate', '(R)-((2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid monohydrate', 'Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-, monohydrate, (R)-', 'TENOFOVIR [INN]', 'TENOFOVIR [MI]', '9-PMPA', 'CHEMBL483', 'TENOFOVIR [WHO-DD]', 'SCHEMBL39724', 'Tenofovir gel (GS-1278)', 'DTXCID7020132', 'Tenofovir, >=98% (HPLC)', 'GTPL10948', 'J05AF07', 'SGOIRFVFHAKUTI-ZCFIWIBFSA-N', 'BCPP000049', 'HMS3264H05', 'Tenofovir (1.0 mg/mL in Water)', 'AC-760', 'BDBM50450813', 'MFCD00943794', 'AKOS015856701', 'AKOS015894941', 'CCG-267345', 'CS-1609', 'DB14126', 'NCGC00167535-16', '1ST10872', 'BT164455', 'HY-13910', 'AM20090678', 'NS00000521', 'T3006', '(R)-9-(Phosphonomethoxypropyl)adenine Hydrate', '(R)-9-[2-(phosphonomethoxy) propyl] adenine', 'C17407', 'EN300-123033', '(R)-9-(2-Phosphonomethoxypropyl)adenine Hydrate', 'AB01274787-01', 'AB01274787_02', 'AB01274787_03', 'A808613', 'Q155954', 'SR-01000883934', 'Q-201787', 'SR-01000883934-1', 'BRD-K15891719-001-02-8', 'Z1546616194', '[(2R)-3-(6-aminopurin-9-yl)-2-methyl-propyl] dihydrogen phosphate', '[[(1R)-2(6-Amino-9H-Purin-9-Yl)-1-Methylethoxy]Methyl]Phosphonic Acid', '[[(1R)-2(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic Acid;', '(((1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic Acid, Monohydrate', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- & Galanthus nivalis agglutinin (GNA)', 'Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- & Hippeastrum hybrid agglutinin( HHA)', 'TFO', 'Tenofovir', 'Tenofovir', '147127-20-6']	287.078341	-0.86023	both	mcedrug	pluskal_fda_drugs_5005_L7_id
SECKRCOLJRRGGV-UHFFFAOYSA-N	SECKRCOLJRRGGV	CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12	CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12	Vardenafil (hydrochloride)	['Vardenafil (hydrochloride)', '224785-91-5', 'Vardenafil (hydrochloride)', 'Vardenafil (hydrochloride)', '224785-91-5']	488.220575	1.6962400000000002	both	mcedrug	pluskal_fda_drugs_5005_L7_id
FGXWKSZFVQUSTL-UHFFFAOYSA-N	FGXWKSZFVQUSTL	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1	domperidone	['domperidone', '57808-66-9', 'Motilium', 'Domperidona', 'Domperidonum', 'Nauzelin', 'R 33,812', 'Domperidonum [INN-Latin]', 'Domperidona [INN-Spanish]', 'R-33812', 'NSC299589', 'NSC-299589', 'KW 5338', 'KW-5338', '4-(5-Chloro-2-oxo-1-benzimidazolinyl)-1-[3-(2-oxobenzimidazolinyl)propyl]piperidine', 'EINECS 260-968-7', 'NSC-759575', '5-Chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone', 'BRN 0903774', 'DTXSID1045116', 'CHEBI:31515', 'MFCD00069256', 'UNII-5587267Z69', 'MLS000069343', 'CHEMBL219916', '2H-Benzimidazol-2-one, 5-chloro-1-(1-(3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl)-4-piperidinyl)-1,3-dihydro-', '5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Domperidon', 'DTXCID9025116', 'R33812', '5-24-02-00402 (Beilstein Handbook Reference)', '5-Chloro-1-[1-[3-(2-oxo-1-benzimidazolinyl)propyl]-4-piperidyl]-2-benzimidazolinone', '6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one', '5587267Z69', 'NSC 299589', 'NSC 759575', '5-Chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one', 'Motinorm', 'Costi', 'C22H24ClN5O2', 'Domperidonum (INN-Latin)', 'Domperidona (INN-Spanish)', 'DOMPERIDONE (MART.)', 'DOMPERIDONE [MART.]', '1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2(3H)-one', '2H-Benzimidazol-2-one, 1,3-dihydro-5-chloro-1-(1-(3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl)-4-piperidinyl)-', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one', '5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one', '5-Chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one', 'DOMPERIDONE (EP MONOGRAPH)', 'DOMPERIDONE [EP MONOGRAPH]', 'Motillium', 'Motilium (TN)', 'SMR000326802', 'CAS-57808-66-9', 'Lopac-D-122', 'SR-01000003002', 'Equidone', 'Equidone Gel', 'Nauzelin OD', 'Domperidone,(S)', '5-Chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl)piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl)-piperidin-4-yl)-1,3-dihydro-benzoimidazol-2-one', '5-chloro-1-{1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one', 'Domperidone [USAN:INN:BAN:JAN]', 'Prestwick_794', 'NCI299589', 'HS-0067', 'Domperidone (Motilium)', 'Spectrum_000391', 'Opera_ID_616', 'SpecPlus_000825', 'DOMPERIDONE [MI]', 'Prestwick0_000461', 'Prestwick1_000461', 'Prestwick2_000461', 'Prestwick3_000461', 'Spectrum4_000087', 'DOMPERIDONE [INN]', 'DOMPERIDONE [JAN]', 'DOMPERIDONE [USAN]', 'Biomol-NT_000022', 'Domperidone - pharma grade', 'DOMPERIDONE [VANDF]', 'NCIStruc1_001686', 'NCIStruc2_001819', 'Lopac0_000427', 'SCHEMBL43729', 'BSPBio_002350', 'DOMPERIDONE [WHO-DD]', 'GTPL965', 'KBioGR_000354', 'KBioSS_000871', 'MLS000859942', 'MLS001306482', 'MLS002222324', 'DivK1c_006921', 'SPECTRUM2300212', 'SPBio_002501', 'BPBio1_000620', 'BPBio1_001185', 'DOMPERIDONE [GREEN BOOK]', 'Domperidone (JP17/USAN/INN)', 'KBio1_001865', 'KBio2_000871', 'KBio2_003439', 'KBio2_006007', 'A03FA03', 'FGXWKSZFVQUSTL-UHFFFAOYSA-N', 'HMS1922N04', 'HMS2089C14', 'HMS2093N22', 'HMS2096C21', 'HMS2230N18', 'HMS3261E16', 'HMS3269O13', 'HMS3370L03', 'HMS3413F15', 'HMS3656M21', 'HMS3677F15', 'HMS3713C21', 'HMS3884N19', 'Pharmakon1600-02300212', 'BCP28265', 'Domperidone 1.0 mg/ml in Methanol', 'HY-B0411', 'Tox21_110056', 'Tox21_500427', 'BDBM50241107', 'CCG-37870', 'HB1888', 'NCGC00014670', 'NSC759575', 's2461', 'AKOS005555858', 'Tox21_110056_1', 'AC-2037', 'DB01184', 'Domperidone, powder, >=98% (HPLC)', 'LP00427', 'SDCCGSBI-0050412.P004', 'NCGC00014670-01', 'NCGC00014670-02', 'NCGC00014670-03', 'NCGC00014670-04', 'NCGC00014670-05', 'NCGC00014670-06', 'NCGC00014670-07', 'NCGC00014670-08', 'NCGC00014670-09', 'NCGC00014670-10', 'NCGC00014670-11', 'NCGC00014670-12', 'NCGC00014670-13', 'NCGC00014670-14', 'NCGC00014670-16', 'NCGC00014670-17', 'NCGC00014670-28', 'NCGC00015306-01', 'NCGC00021472-02', 'NCGC00021472-03', 'NCGC00021472-04', 'NCGC00021472-05', 'NCGC00021472-06', 'NCGC00021472-07', 'NCGC00021472-08', 'NCGC00097773-01', 'NCGC00261112-01', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one', '5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one', 'BD164379', 'NCI60_002512', 'SMR000058969', 'SY052451', 'AB00052423', 'D4125', 'EU-0100427', 'FT-0625588', 'NS00002818', 'SW196931-3', 'C75710', 'D01745', 'AB00052423-06', 'AB00052423-07', 'AB00052423_08', 'AB00052423_09', 'EN300-7411248', 'A831618', 'L000230', 'Q424238', 'R 33812', 'SR-01000003002-2', 'SR-01000003002-4', 'SR-01000003002-7', 'W-105440', 'BRD-K38305202-001-02-6', 'BRD-K38305202-001-08-3', 'Domperidone, European Pharmacopoeia (EP) Reference Standard', '5-Chloro-1-[1-[3-(2-oxo-1-benzimidazolyl)propyl]-4-piperidyl]benzimidazol-2-one', '1H-Benzimidazol-2-ol, 5-chloro-1-[1-[3-(2-hydroxy-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-', '2H-Benzimidazol-2-one,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-', '5-Chloro-1-[1-[3-(2,3-dihydro-2-oxo -1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-d ihydro-2H-benzimidazol-2-one', '5-Chloro-1-[1-[3-(2-oxo-2,3-dihydro-1-benzoimidazolyl)propyl]-4-piperidyl]-1H-benzo[d]imidazol-2(3H)-one', '5-Chloro-1-[1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1- yl)propyl]piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one', '5-chloro-1-{1-[3-(1,3-dihydro-2-oxo-2H-benzimidazol-1-yl)propyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one', '5-Chloro-1-{1-[3-(2-hydroxy-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-2,3-dihydro-1H-benzoimidazol-2-ol', '5-Chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one(domperidone)', '6-chloro-3-[1-[3-(2-oxo-3a,7a-dihydro-3H-benzimidazol-1-yl)propyl]-4-piperidyl]-3a,7a-dihydro-1H-benzimidazol-2-one', 'DOMPERIDONE5-Chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one', 'domperidone', 'Domperidone', '57808-66-9']	425.161853	4.296140000000003	both	mcedrug	pluskal_fda_drugs_5005_L7_id
YGCODSQDUUUKIV-UHFFFAOYSA-N	YGCODSQDUUUKIV	Nc1nc2c(ccc(Cl)c2)o1	Nc1nc2c(ccc(Cl)c2)o1	Zoxazolamine	['Zoxazolamine', '61-80-3', '2-Amino-5-chlorobenzoxazole', '5-chlorobenzo[d]oxazol-2-amine', 'Contrazole', 'Flexin', '5-Chloro-1,3-benzoxazol-2-amine', 'Deflexol', 'Zoxine', '2-Benzoxazolamine, 5-chloro-', 'Flexilon', 'Zoxamin', 'McN-485', '5-Chloro-2-benzoxazolamine', 'USAF MA-12', 'NSC 24995', 'Zoxamine', 'Miazol', 'Uri-boi', 'BENZOXAZOLE, 2-AMINO-5-CHLORO-', 'CHEBI:35053', 'AI3-63120', 'MFCD00005770', 'NSC-24995', '2-Amino-5-chlorobenzoxazole (Zoxazolamine)', 'MLS002639033', 'DTXSID1045245', '9DOW362Q29', 'MMV003270', 'CAS-61-80-3', 'NCGC00016280-02', 'DTXCID9025245', 'Zossazolamina [DCIT]', 'Zossazolamina', 'Zoxazolamina', 'Zoxazolaminum', 'Zoxazolaminum [INN-Latin]', 'Zoxazolamina [INN-Spanish]', 'SMR001233162', 'SR-05000001893', 'EINECS 200-519-4', 'Zoxazolamine [INN:BAN:NF]', 'UNII-9DOW362Q29', 'Prestwick_897', 'Spectrum_001749', 'SpecPlus_000767', 'Prestwick0_000328', 'Prestwick1_000328', 'Prestwick2_000328', 'Prestwick3_000328', 'Spectrum2_000771', 'Spectrum3_001663', 'Spectrum4_000624', 'Spectrum5_001390', 'ZOXAZOLAMINE [MI]', 'ZOXAZOLAMINE [INN]', '5-Chlorobenzoxazol-2-ylamine', 'BSPBio_000335', 'BSPBio_003445', 'KBioGR_001208', 'KBioSS_002229', '2-amino-5--chlorobenzoxazole', 'MLS002153778', 'DivK1c_006863', 'SCHEMBL251567', 'SPECTRUM1504216', 'SPBio_000842', 'SPBio_002256', '5-chloro-benzooxazol-2-ylamine', 'BPBio1_000369', 'CHEMBL472566', 'GTPL2327', 'BCBcMAP01_000023', 'KBio1_001807', 'KBio2_002229', 'KBio2_004797', 'KBio2_007365', 'KBio3_002665', 'WLN: T56 BN DOJ CZ HG', 'HMS1569A17', 'HMS1922F21', 'HMS2093C16', 'HMS2096A17', 'HMS2234O12', 'HMS3371M19', 'HMS3652N17', 'HMS3713A17', 'HMS3885P11', 'Pharmakon1600-01504216', '2-amino-5-chloro-1,3-benzoxazole', 'HY-B1307', 'NSC24995', '2(3H)-Benzoxazolimine, 5-chloro-', '2-Amino-5-chlorobenzoxazole, 97%', 'Tox21_110346', 'BDBM50127011', 'CCG-40150', 'NSC758690', 's4233', '5-Chloro-1,3-benzoxazol-2-amine #', 'AKOS001063493', 'Tox21_110346_1', 'NSC-758690', '1-PHENYL-2-TRIMETHOXYSILYLETHENE', 'SMP1_000323', 'NCGC00016280-01', 'NCGC00016280-03', 'NCGC00016280-04', 'NCGC00016280-05', 'NCGC00016280-07', 'NCGC00016280-11', 'NCGC00095114-01', 'NCGC00095114-02', 'NCGC00095114-03', 'NCGC00095114-04', 'SY005590', 'TS-02286', 'SBI-0052854.P002', 'AB00053350', 'CS-0013070', 'NS00015307', 'SW197017-3', 'EN300-13203', 'AB00053350_09', 'AB00053350_10', 'A833426', 'J-517385', 'SR-05000001893-1', 'SR-05000001893-3', 'SR-05000001893-7', 'BRD-K66353228-001-04-7', 'BRD-K66353228-001-05-4', 'BRD-K66353228-001-08-8', 'Q27089301', 'Z89267039', 'InChI=1/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10', '36R', 'Zoxazolamine', 'Zoxazolamine', '61-80-3']	168.00904	1.2543700000000002	positive	mcedrug	pluskal_fda_drugs_5005_L7_id
YPZRWBKMTBYPTK-BJDJZHNGSA-N	YPZRWBKMTBYPTK	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	oxiglutatione	"['oxiglutatione', 'glutathione disulfide', '27025-41-8', 'GSSG', 'Glutathione disulphide', 'Oxigluthione', 'Glutathione-ssg', 'Glutathone disulfide', 'L(-)-Glutathione', 'Bi(glutathion-S-yl)', 'Oxiglutatione [INN]', 'Oxiglutationum [INN-Latin]', 'Oxiglutationa [INN-Spanish]', 'CCRIS 780', 'Glutathiol', 'Bis(gamma-glutamyl-L-cysteinylglycine) disulfide', ""Glutamine, N,N'-(dithiobis(1-((carboxymethyl)carbamoyl)ethylene))di-, L-"", 'N-(N-gamma-Glutamyl-cysteinyl)glycine-(2,2)-disulfide', 'ULW86O013H', ""Glycine, L-gamma-glutamyl-L-cysteinyl-, (2,2')-disulfide"", 'DTXSID5048972', 'CHEBI:17858', 'glutathione ox', 'MFCD00063106', ""N,N'-(Dithiobis((R)-1-((carboxymethyl)carbamoyl)ethylene))di-L-glutamine"", 'Oxiglutationa', 'Oxiglutationum', '(2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid', ""(2S,2'S)-5,5'-(((2R,2'R)-disulfanediylbis(1-((carboxymethyl)amino)-1-oxopropane-3,2-diyl))bis(azanediyl))bis(2-amino-5-oxopentanoic acid)"", 'GDS', 'EINECS 248-170-7', 'Glutathione-S-S-glutathione', 'UNII-ULW86O013H', 'Navstel', 'ox. glutathione', 'Glutathione (TN)', 'NCGC00164484-02', 'oxidised glutathione', 'Sleep-promoting factor B', 'Oxiglutatione (JAN/INN)', 'bmse000170', 'bmse000806', 'bmse000906', 'OXIGLUTATIONE [JAN]', 'CHEMBL1372', 'GLUTATHIONE, DISULFIDE', 'L-Glutathione oxidised, 90%', 'L-Glutathione oxidised, 95%', 'L-Glutathione oxidised, 98%', 'SCHEMBL138746', 'OXIGLUTATIONE [WHO-DD]', 'GTPL6835', 'DTXCID8028898', 'BDBM225231', 'GLUTATHIONE DISULFIDE [MI]', 'OXIGLUTATIONE [ORANGE BOOK]', '(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid', 'HY-D0844', 'Tox21_113423', 's3743', 'AKOS015902226', 'BCP9000564', 'CCG-270238', 'CS-8140', 'DB03310', 'NCGC00142600-01', 'NCGC00142600-03', ""(2S,2'S)-5,5'-(2R,2'R)-3,3'-disulfanediylbis(1-(carboxymethylamino)-1-oxopropane-3,2-diyl)bis(azanediyl)bis(2-amino-5-oxopentanoic acid)"", '4-{N-[(1R)-2-({(2R)-2-((4S)-4-amino-4-carboxybutanoylamino)-2-[N-(carboxymethy l)carbamoyl]ethyl}disulfanyl)-1-[N-(carboxymethyl)carbamoyl]ethyl]carbamoyl}(2 S)-2-aminobutanoic acid', 'AC-37033', 'AS-14770', 'GLUTATHIONE DISULFIDE [ORANGE BOOK]', 'SBI-0207031.P001', 'CAS-27025-41-8', 'NS00014868', 'L-gamma-glutamyl-L-cysteinyl-glycine disulfide', 'C00127', 'D00031', 'F20504', 'EN300-7372307', 'A877046', 'Q3324838', '(gamma-Glu-Cys-Gly) (gamma-Glu-Cys-Gly) [Disulfide bridge: 2a-2b]', ""Glycine, L-.gamma.-glutamyl-L-cysteinyl-, bimol. (2->2')-disulfide"", ""Glycine, L-g-glutamyl-L-cysteinyl-, bimol. (2~2')-disulfide (9CI)"", ""Glycine, L-gamma-glutamyl-L-cysteinyl-, bimol. (2.fwdarw.2')-disulfide"", ""Glutamine, N,N'-[dithiobis[1-[(carboxymethyl)carbamoyl]ethylene]]di- (7CI)"", ""Glutamine, N,N'-[dithiobis[1-[(carboxymethyl)carbamoyl]ethylene]]di-, L- (8CI)"", '(2S)-2-amino-5-[[(1R)-1-[[[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-keto-ethyl]amino]-5-keto-valeric acid', '(2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate', '(2S)-2-azanyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]disulfanyl]-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid', ""(2S,2'S)-5,5'-(((2R,2'R)-disulfanediylbis(1-((carboxymethyl)amino)-1-oxopropane-3,2-diyl))bis(azanediyl))bis(2-amino-5-oxopentanoicacid)"", ""(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)"", ""(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid) (non-preferred name)"", '2-AMINO-5-((1-((CARBOXYMETHYL)AMINO)-3-MERCAPTO-1-OXOPROPAN-2-YL)AMINO)-5-OXOPENTANOIC ACID', '4-{N-[(1R)-2-({(2R)-2-((4S)-4-Amino-4-carboxybutanoylamino)-2-[N-(carboxymethyl)carbamoyl]ethyl}disulfanyl)-1-[N-(carboxymethyl)carbamoyl]ethyl]carbamoyl}(2S)-2-aminobutanoic acid', 'Glutathione oxidized', 'oxiglutatione', 'Glutathione oxidized', '27025-41-8']"	612.151962	-3.8768	both	mcedrug	pluskal_fda_drugs_5005_L7_id
HYYBABOKPJLUIN-UHFFFAOYSA-N	HYYBABOKPJLUIN	Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1	Cc1c(C)c(Nc2ccccc2C(=O)O)ccc1	mefenamic acid	"['mefenamic acid', '61-68-7', 'Ponstel', 'Mephenamic acid', '2-[(2,3-dimethylphenyl)amino]benzoic acid', '2-((2,3-Dimethylphenyl)amino)benzoic acid', 'Mephenaminic acid', 'Ponstan', 'Methenamic acid', 'Parkemed', 'Vialidon', 'Bonabol', 'Coslan', 'Lysalgo', 'Mefacit', 'Ponalar', 'Tanston', 'Bafameritin-M', 'Tamany Bonsan', 'Mefenaminsaeure', 'Mefenamate', 'Acide mefenamique', 'Namphen', 'Ponstan forte', 'Bafhameritin-M', 'CN-35355', 'Ponstil', 'Ponstyl', 'Pontal', 'Mefanamic acid', 'N-2,3-Xylylanthranilic acid', 'Mefenaminic Acid', 'Mefedolo', 'Mefenacid', 'Mycasaal', 'HL 1', 'Rolan', 'INF-3355', 'Acido mefenamico', 'Acidum mefenamicum', 'INF 3355', 'N-(2,3-Xylyl)anthranilic acid', 'CI-473', '2-(2,3-Dimethylanilino)benzoic acid', 'N-(2,3-Xylyl)-2-aminobenzoic acid', 'AGN-1255', 'N-(2,3-Dimethylphenyl)anthranilic acid', 'Ac. mefenamico', 'CL 473', 'Gardan', 'Anthranilic acid, N-2,3-xylyl-', '2-(2,3-dimethylphenylamino)benzoic acid', 'CN 35355', 'NSC 94437', 'Acide mefenamique [INN-French]', 'Acido mefenamico [INN-Spanish]', 'Acidum mefenamicum [INN-Latin]', 'Benzoic acid, 2-[(2,3-dimethylphenyl)amino]-', 'HSDB 3115', 'EINECS 200-513-1', 'CI 473', 'MFCD00051721', 'NSC-94437', 'Benzoic acid, 2-((2,3-dimethylphenyl)amino)-', ""2-Diphenylaminecarboxylic acid, 2',3'-dimethyl-"", 'BRN 2216243', 'CHEBI:6717', 'DTXSID5023243', 'UNII-367589PJ2C', 'M01AG01', 'Benzoic acid, 2-(2,3-dimethylphenyl)amino-', 'NSC94437', 'Anthranilic acid, N-(2,3-xylyl)-', 'CHEMBL686', '367589PJ2C', 'J2.344B', 'MLS000069709', 'DTXCID103243', 'CAS-61-68-7', '2-(2,3-dimethylphenyl)aminobenzoic acid', 'NCGC00016278-07', 'SMR000058188', 'Mefenamic acid [USAN:USP:INN:BAN:JAN]', 'Mefenaminsaeure [German]', 'Ac. mefenamico [Italian]', 'in-M', 'Acide mefenamique [French]', 'MEFENAMIC ACID (MART.)', 'MEFENAMIC ACID [MART.]', 'Acide mefenamique (INN-French)', 'Acido mefenamico (INN-Spanish)', 'Acidum mefenamicum (INN-Latin)', 'MEFENAMIC ACID (USP-RS)', 'MEFENAMIC ACID [USP-RS]', 'MEFENAMIC ACID (EP MONOGRAPH)', 'MEFENAMIC ACID [EP MONOGRAPH]', 'MEFENAMIC ACID (USP MONOGRAPH)', 'MEFENAMIC ACID [USP MONOGRAPH]', 'Mefenamic acid (USAN:USP:INN:BAN:JAN)', '2-(2,3-Xylidino)benzoic Acid', 'SR-01000000216', 'Mefenaminsaure', 'mefenamic-acid', 'Prestwick_506', 'Mefenamic Acid,(S)', 'Spectrum_000174', 'CPD000058188', 'Opera_ID_542', 'Prestwick0_000054', 'Prestwick1_000054', 'Prestwick2_000054', 'Prestwick3_000054', 'Spectrum2_001941', 'Spectrum3_001082', 'Spectrum4_001235', 'Spectrum5_001341', 'M1782', 'Anthranilic acid,3-xylyl-', 'cid_4044', 'SCHEMBL3544', 'MEFENAMIC ACID [MI]', 'Oprea1_193889', 'BSPBio_000207', 'BSPBio_002724', 'KBioGR_001730', 'KBioSS_000654', 'MEFENAMIC ACID [INN]', 'MEFENAMIC ACID [JAN]', 'MLS001074162', 'DivK1c_000298', 'MEFENAMIC ACID [HSDB]', 'MEFENAMIC ACID [USAN]', 'SPECTRUM1501103', 'SPBio_002001', 'SPBio_002128', 'MEFENAMIC ACID [VANDF]', 'BPBio1_000229', 'F0850-6853', 'GTPL2593', 'SGCUT00005', 'WLN: QVR BMR B1 C1', 'MEFENAMIC ACID [WHO-DD]', 'HMS500O20', 'KBio1_000298', 'KBio2_000654', 'KBio2_003222', 'KBio2_005790', 'KBio3_001944', 'BRD8217', 'NINDS_000298', 'HMS1568K09', 'HMS1921D13', 'HMS2090B07', 'HMS2092B17', 'HMS2095K09', 'HMS2232P18', 'HMS3259M19', 'HMS3370K18', 'HMS3652A10', 'HMS3712K09', 'HMS3885O22', 'Pharmakon1600-01501103', 'Mefenamic acid (JP17/USP/INN)', 'Mefenamic acid, analytical standard', 'BCP08499', 'BRD-8217', 'HY-B0574', 'to_000071', 'Tox21_110344', 'Tox21_301983', 'BDBM50134036', 'CCG-39434', 'MEFENAMIC ACID [ORANGE BOOK]', 'NSC757834', 's4078', 'AKOS001025551', 'AKOS002388313', 'Benzoic acid,3-dimethylphenyl)amino]-', 'Tox21_110344_1', 'DB00784', 'NC00517', 'NSC-757834', 'IDI1_000298', 'SMP2_000141', '2-(2,3-Dimethylanilino)benzoic acid #', 'NCGC00016278-01', 'NCGC00016278-02', 'NCGC00016278-03', 'NCGC00016278-04', 'NCGC00016278-05', 'NCGC00016278-06', 'NCGC00016278-10', 'NCGC00022393-03', 'NCGC00022393-04', 'NCGC00022393-05', 'NCGC00255401-01', 'AC-11160', 'AS-12677', 'SY045797', 'SBI-0051636.P002', '2-(2,3-Dimethyl-phenylamino)-benzoic acid', '2-[(2,3-dimethylphenyl) amino]benzoic acid', ""2-Diphenylaminecarboxylic acid,3'-dimethyl-"", 'AB00052200', 'AM20060688', 'FT-0628184', 'NS00000218', 'SW196700-3', 'UNM000001233403', 'EN300-16695', 'C02168', 'D00151', 'AB00052200-17', 'AB00052200_18', 'AB00052200_19', 'A833367', 'Q284321', '2-(2,3-dimethylanilino)benzoic acid;Mefenamic acid', 'SR-01000000216-2', 'SR-01000000216-4', 'W-105113', 'BRD-K92778217-001-06-1', 'Z56755828', 'BENZOIC ACID, 2-((2,3-DIMETHYL(PHENYL)AMINO)-', '2-(2,3-Dimethyl-phenylamino)-benzoic acid(Mefenamic acid)', 'Mefenamic acid, European Pharmacopoeia (EP) Reference Standard', 'Mefenamic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18', 'mefenamic acid', 'Mefenamic acid', '61-68-7']"	241.110279	2.819890000000001	both	mcedrug	pluskal_fda_drugs_5005_L7_id
OJZYRQPMEIEQFC-UAWLTFRCSA-N	OJZYRQPMEIEQFC	CCCCC(C)CC(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O	CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O	Limaprost	['Limaprost', '74397-12-9', 'ONO 1206', 'Limaprost [INN]', 'OP-1206', '(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid', '(2E,11-alpha,13E,15S,17S)-11,15-Dihydroxy-17,20-dimethyl-9-oxoprosta-2,13-dien-1-oic acid', 'Limaprost (INN)', 'L02U804092', 'Limaprostum [Latin]', 'Limaprostum', '11ALPHA,15S-DIHYDROXY-17S,20-DIMETHYL-9-OXO-PROSTA-2E,13E-DIEN-1-OIC ACID', '17S,20-Dimethyl-trans-delta2-PGE1', 'OP 1206', 'limaprost-alfadex', '17S,20-Dimethyl-trans-2,3-didehydro-PGE1', 'ONO1206', 'ONO-1206', 'LIMAPROST [JAN]', 'LIMAPROST [MI]', 'Ono-1206.alpha-CD', 'Limaprost alfadex [JAN]', 'OP-1206.alpha-CD', 'LIMAPROST [MART.]', 'Limaprost alpha-cyclodextrin', 'LIMAPROST [WHO-DD]', '9-Oxo-11-alpha,15-alpha-dihydroxy-17S,20-dimethylprosta-trans-2,trans-13-dienoic acid', 'SCHEMBL373011', '17a,20-dimethyl-o2-PGE1', '17-S-methyl-omega-homo-trans-delta(2)-prostaglandin E1', 'CHEMBL2107456', 'Limaprost, >=99%, crystalline', 'CHEBI:135594', 'OJZYRQPMEIEQFC-UAWLTFRCSA-N', 'DTXSID701018146', 'HMS3648D21', 'UNII-L02U804092', 'LIMAPROST ALFADEX [WHO-DD]', '17alpha,20-dimethyl-delta2-PGE1', 'EX-A4260', 'HY-B0683', 'MFCD00868275', 'OP1206', 'Limaprost alpha-cyclodextrin clathrate', 'AKOS016010151', 'DB09211', 'OP120617a,20-dimethyl-o2-PGE1', 'NCGC00344134-02', '(E)-7-((1R,2R,3R)-3-hydroxy-2-((3S,5S,E)-3-hydroxy-5-methylnon-1-en-1-yl)-5-oxocyclopentyl)hept-2-enoic acid', '2-Heptenoic acid, 7-((1R,2R,3R)-3-hydroxy-2-((1E,3S,5S)-3-hydroxy-5-methyl-1-nonenyl-5-oxocyclopentyl)-, (2E)-', 'MS-26232', 'Prosta-2,13-dien-1-oic acid, 11,15-dihydroxy-17,20-dimethyl-9-oxo-, (2E,11alpha,13E,15S,17S)-', 'NS00069853', 'D02722', 'F85020', 'LIMAPROST .ALPHA.-CYCLODEXTRIN CLATHRATE', 'SR-01000946415', 'J-501991', 'SR-01000946415-1', 'Q22075873', '(E)-7-((1R,3R)-3-hydroxy-2-((3S,5S,E)-3-hydroxy-5-methylnon-1-en-1-yl)-5-oxocyclopentyl)hept-2-enoic acid', 'Limaprost', 'Limaprost', '74397-12-9']	380.256274	3.887200000000002	both	mcedrug	pluskal_fda_drugs_5005_L7_id
SGXXNSQHWDMGGP-IZZDOVSWSA-N	SGXXNSQHWDMGGP	CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	nizatidine	"['nizatidine', '76963-41-2', 'Axid', 'Zanizal', 'Nizax', 'LY-139037', 'ZE-101', 'ZL-101', ""(E)-N-(2-(((2-((dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethyl)-N'-methyl-2-nitroethene-1,1-diamine"", 'NCGC00016934-01', 'CAS-76963-41-2', 'N-(2-(((2-((Dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', 'Niaztidine', '(E)-N-(2-(((2-((dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', 'dimethyl[(4-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine', 'N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamine', 'SMR000466384', 'Acinon (TN)', 'Axid (TN)', 'DTXCID403376', 'MFCD00865660', 'Prestwick2_000921', 'SCHEMBL769', 'SCHEMBL770', 'CHEMBL653', 'LY-139037, Nizatidine', 'MLS000759518', 'MLS001076680', 'MLS001424001', 'BIDD:GT0761', 'Nizatidine, analytical standard', 'GTPL7248', 'Nizatidine (JP17/USP/INN)', 'Nizatidine for system suitability', 'HMS2051K04', 'HMS2094A15', 'HMS2235N05', 'Pharmakon1600-01505985', 'HY-B0310', 'Tox21_110691', 'Tox21_301594', 'NSC759289', 'AKOS015900643', 'Tox21_110691_1', 'AC-5272', 'CCG-100836', 'DB00585', 'HS-0083', 'NC00086', 'NCGC00016934-02', 'NCGC00016934-06', 'NCGC00255252-01', ""(E)-N-{2-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)thio]ethyl}-N'-methyl-2-nitroethene-1,1-diamine"", 'BN166185', 'dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine', 'SBI-0206937.P001', 'NS00010189', 'C07270', 'D00440', 'EN300-119524', 'AB00698253-07', 'AB00698253_09', 'Benzenesulfonylchloride,4-hydroxy-3-nitro-(9CI)', 'A838919', 'L000761', 'SR-01000765410', 'Q1188290', 'SR-01000765410-4', 'BRD-K73589491-001-05-4', 'BRD-K92193792-001-01-7', 'Z1521553983', ""(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine"", '(E)-N-(2-((2-((dimethylamino)methyl)thiazol-4-yl)methylthio)ethyl)-N-methyl-2-nitroethene-1,1-diamine', ""(E)-N1'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine"", ""(E)-N1'-[2-[[2-[(dimethylamino)methyl]-4-thiazolyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine"", ""1,1-Ethenediamine, N'-[2-[[[2-[(dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N-methyl-2-nitro-"", ""N-{2-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine"", 'nizatidine', 'Nizatidine', '76963-41-2']"	331.113667	1.2130799999999995	both	mcedrug	pluskal_fda_drugs_5005_L7_id
JCCNYMKQOSZNPW-UHFFFAOYSA-N	JCCNYMKQOSZNPW	CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1	CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1	loratadine	"['loratadine', '79794-75-5', 'Claritin', 'Alavert', 'Loratidine', 'Clarityn', 'Lisino', 'Clarityne', 'Loracert', 'Loradex', 'Bonalerg', 'Claritine', 'Fristamin', 'Histaloran', 'Lertamine', 'Lorastine', 'Loratyne', 'Civeran', 'Loranox', 'Versal', 'Aerotina', 'Alerpriv', 'Allertidin', 'Anhissen', 'Claratyne', 'Lorantis', 'Loritine', 'Lowadina', 'Polaratyne', 'Restamine', 'Sch 29851', 'Sensibit', 'Biloina', 'Lesidas', 'Loradif', 'Loraver', 'Lorfast', 'Nularef', 'Optimin', 'Sanelor', 'Sohotin', 'Tadine', 'Velodan', 'Lergy', 'Pylor', 'Zeos', 'Sinhistan Dy', 'Bedix Loratadina', 'Talorat Dy', 'Claritin Reditabs', 'Clarinase Reperabs', 'Clarityne-D', 'Sch-29851', ""Children's Claritin"", 'Loratadina', 'Loratadinum', 'Loratadinum [Latin]', 'Clarityne Dy Repetabs', 'Loratadine Redidose', 'Claritin Hives Relief', 'Bactimicina allergy', 'ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate', 'Claritin Hives Relief Reditab', 'HSDB 3578', 'UNII-7AJO3BO7QN', '7AJO3BO7QN', 'MFCD00672869', 'NSC-758628', 'Topcare childrens allergy relief', 'DTXSID2023224', 'Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-1-piperidinecarboxylate', 'CHEMBL998', 'BAY76-2211', '1398065-63-8', 'MLS000069647', 'CHEBI:6538', 'DTXCID903224', '1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-, ethyl ester', 'ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate', 'Claritin reditab', 'Loratadina [Spanish]', 'Loratadine [USAN:USP:INN:BAN]', 'Loratadinum (Latin)', 'NSC721075', 'CLARITIN-D COMPONENT LORATADINE', 'NSC 721075', 'NSC 758628', '1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester', 'NCGC00015619-09', 'LORATADINE COMPONENT OF CLARITIN-D', 'SMR000058255', 'LORATADINE (MART.)', 'LORATADINE [MART.]', 'LORATADINE (USP-RS)', 'LORATADINE [USP-RS]', 'ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate', 'Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylate', 'ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate', 'LORATADINE (EP IMPURITY)', 'LORATADINE [EP IMPURITY]', 'LORATADINE (EP MONOGRAPH)', 'LORATADINE [EP MONOGRAPH]', 'LORATADINE (USP MONOGRAPH)', 'LORATADINE [USP MONOGRAPH]', 'Loratadine (USAN:USP:INN:BAN)', 'Claritin (TN)', '1-Piperidinecarboxylic acid,4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester', 'CAS-79794-75-5', 'SR-01000075968', 'Allerclear', 'AlavertAllergy', 'Allervarx', 'Cronopen', 'Flonidan', 'Klaritin', 'Loradamed', 'ClaritinReditabs', 'Alavert Allergy', 'Loratadine Oral', 'Loratadine OD', 'loratadine tablet', 'Wal-itin', 'CounterActAllergy', 'Loratadine ODT', 'loratadine-form1', 'Children Claritin', 'Childrens Walitin', 'Claritin Chewable', 'Leader Loratadine', 'Loratadine 10mg', 'Medique Loradamed', 'Wal Itin', 'LoratadineI-p25', 'Loratadine Tablets', 'Loratadine,(S)', 'Sunmark Loratadine', 'Claritin, BSX', 'Claritin, CVP', 'ClaritinLiqui-Gels', 'Childrens Wal-itin', 'Guardian Loratadine', 'Loratadine 10 mg', 'McKesson Loratadine', 'Loratadine- Bio-X', 'Childrens Loratadine', 'LoratadineNon drowsy', 'CAREALL Loratadine', 'loratadine-form2-He', 'Live BetterLoratadine', 'Leader Allergy Relief', 'Loratadineantihistamine', 'Rexall Allergy Relief', 'Health Mart Loratadine', 'Help I Have Allergies', 'Equaline Allergy Relief', 'Spectrum_001496', 'Sunmark Loratadine ODT', 'Tocris-1944', 'Children ClaritinAllergy', 'equate childrens allergy', 'LORATADINE [MI]', 'Members Mark Aller-itin', 'Wal-itin Allergy Relief', 'Lil Drug Store Claritin', 'LORATADINE [INN]', 'LORATADINE [JAN]', 'non drowsy allergy relief', 'ALLERGY RELIEF10mg', 'Childrens Loratadine Oral', 'Loratadine Allergy Relief', 'LoratadineI-0deg(L13)', 'Opera_ID_1868', 'Spectrum2_001584', 'Spectrum3_000740', 'Spectrum4_000177', 'Spectrum5_001650', 'Healthmart Loratadine ODT', 'Lopac-L-9664', 'LORATADINE [HSDB]', 'LORATADINE [USAN]', 'LORATADINE SOFTGELS', 'caring mill allergy relief', 'LoratadineI-p80(L13)', 'Sunmarkchildrens loratadine', 'Allergy Relief Non Drowsy', 'Hy-VeeChildrens Loratadine', 'Non-Drowsy Allergy Relief', 'LORATADINE [VANDF]', 'TopCareChildrens Loratadine', 'ALLERGY RELIEF10 mg', 'childrens allergySugar Free', 'dg health childrens allergy', 'equalineChildrens Loratadine', 'L 9664', 'LoratadineI-m100(L13)', 'LoratadineI-m173(L13)', 'SCHEMBL4596', 'Care OneChildrens Loratadine', 'LORATADINE [WHO-DD]', 'welby all day allergy relief', 'Kirkland Signature Allerclear', 'Lopac0_000680', 'Oprea1_027965', 'REGID_for_CID_3957', 'BSPBio_002300', 'KBioGR_000693', 'KBioSS_001976', 'Loratadine (JAN/USP/INN)', 'Dye-Free Childrens Loratadine', 'family wellness allergy relief', 'HealthMartChildrens Loratadine', 'MLS000758260', 'MLS001148466', 'MLS001423984', 'BIDD:GT0198', 'Childrens LoratadineSugar Free', 'DivK1c_000792', 'Good SenseChildrens Loratadine', 'SPECTRUM1503712', 'Medi-First Plus Allery Relief', 'rexall allergy reliefnon drowsy', 'SPBio_001548', 'CHILDRENS LORATADINE ODT', 'TopCare Allergy Relief24 hour', 'CareOne Allergy Relief24 Hour', 'GTPL7216', 'Medi First Plus Allergy Relief', 'Best Choice Childrens Loratadine', 'First Aid Direct Allergy Relief', 'LORATADINE [ORANGE BOOK]', 'meijerChildrens 24 Hour Allergy', 'BDBM22876', 'HMS502H14', 'KBio1_000792', 'KBio2_001976', 'KBio2_004544', 'KBio2_007112', 'KBio3_001520', 'Premier ValueChildrens Loratadine', 'Claritin ChewableCool Mint Flavor', 'Equaline Childrens Allergy Relief', 'Good Neighbor Pharmacy Loratadine', 'Handy Solutions 24 Hour Allergy', 'R06AX13', 'dg health childrens allergy relief', 'NINDS_000792', 'HMS2051G11', 'HMS2090O18', 'HMS2093I15', 'HMS2235G23', 'HMS3262G21', 'HMS3268M16', 'HMS3371D13', 'HMS3393G11', 'HMS3412N06', 'HMS3654L17', 'HMS3676N06', 'HMS3714E09', 'Loratadineantihistamineantihistamine', 'Pharmakon1600-01503712', 'Good Sense childrens allergy relief', 'Loratadine 0.1 mg/ml in Methanol', 'AMY15355', 'BCP22338', 'Claritin, BSXNon-Drowsy, 24 Hour', 'Claritin, CVPNon-Drowsy, 24 Hour', 'LORATADINE ALLERGY RELIEF10mg', 'Tox21_110185', 'Tox21_301532', 'Tox21_500680', 'CCG-39362', 'DL-436', 'NSC758628', 's1358', 'AKOS005499513', 'Loratadine, >=98% (HPLC), powder', 'Tox21_110185_1', 'AB06849', 'AC-2086', 'BCP9000858', 'CCG-100786', 'CS-0887', 'DB00455', 'KS-1079', 'LP00680', 'NC00036', 'NSC-721075', 'SDCCGSBI-0050659.P004', 'IDI1_000792', 'Non-Drowsy Allergy Relief, 24-7 Life', 'NCGC00015619-01', 'NCGC00015619-02', 'NCGC00015619-03', 'NCGC00015619-04', 'NCGC00015619-05', 'NCGC00015619-06', 'NCGC00015619-07', 'NCGC00015619-08', 'NCGC00015619-10', 'NCGC00015619-11', 'NCGC00015619-12', 'NCGC00015619-13', 'NCGC00015619-26', 'NCGC00023125-02', 'NCGC00023125-04', 'NCGC00023125-05', 'NCGC00023125-06', 'NCGC00023125-07', 'NCGC00255171-01', 'NCGC00261365-01', '24 / 7 Life Non-Drowsy Allergy Relief', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cycloheptal[1,2-b]pyridin-11-ylidene-1-piperidinecarboxylic acid ethyl ester', 'BL164637', 'Good Neighbor PharmacyChildrens Loratadine', 'HY-17043', 'Medicine Shoppe Loratadine Allergy Relief', 'NCI60_041473', 'SY052751', 'BCP0726000007', 'Best Choice Childrens LoratadineSugar Free', 'SBI-0050659.P003', 'Berkley and Jensen Childrens Allergy Relief', 'Childrens Non-Drowsy24-Hour Allergy Relief', 'Childrens Non-DrowsyAllergy Relief 24-Hour', 'EU-0100680', 'L0223', 'Lil Drug Store ClaritinNon-Drowsy, 24 Hour', 'NS00002063', 'SW197416-3', 'D00364', 'EN300-119520', 'AB00053224-15', 'AB00053224-16', 'AB00053224_17', 'AB00053224_18', 'SUNMARK CHILDRENS LORATADINE SRP SF GRAPE', 'L000667', 'Q424049', 'Q-100833', 'SR-01000075968-1', 'SR-01000075968-3', 'SR-01000075968-4', 'SR-01000075968-6', 'BRD-K82795137-001-02-3', 'BRD-K82795137-001-10-6', 'Z1521553845', 'Loratadine, British Pharmacopoeia (BP) Reference Standard', 'Loratadine, European Pharmacopoeia (EP) Reference Standard', 'Loratadine, United States Pharmacopeia (USP) Reference Standard', 'Loratadine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Loratadine for system suitability, European Pharmacopoeia (EP) Reference Standard', '1-Piperidenecarboxylic acid,6-duhydro-11H-benzo [5,6]cyclohepta[1,2-b]-pyridin-11-ylidene)-, ethyl ester', '11-[N-(ethoxycarbonyl)-4-piperidylidene]-8-chloro-6,11-dihydro-5H-benzo-[5,6]cyclohepta[1,2-b]pyridine', '4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic acid ethyl ester', '4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene-1-piperidinecarboxylic acid ethyl ester', '4-(8-Chloro-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidine-1-carboxylic acid ethyl ester', '4-(8-chloro-5,6-dihydrobenzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylic acid ethyl ester', '8-chloro-11-(1-ethoxycarbonyl-4-piperidylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-chloro-6,11-dihydro-11-(1- ethoxycarbonyl-4-piperidylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', '8-Chloro-6,11-dihydro-11-(1-ethoxycarbonyl-4-piperidylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine', 'Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidine)-1-piperidinecarboxylate', 'ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[3,4-b]pyridin-11-ylidene)piperidine-1-carboxylate', 'ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate', 'loratadine impurity c;4-(4,8-dichloro-5,6-dihydro-11h-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-1-piperidinecarboxylic acid ethyl ester', 'loratadine', 'Loratadine', '79794-75-5']"	382.144806	4.668960000000004	positive	mcedrug	pluskal_fda_drugs_5005_L8_id
JJCFRYNCJDLXIK-UHFFFAOYSA-N	JJCFRYNCJDLXIK	CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1	CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1	CYPROHEPTADINE	"['CYPROHEPTADINE', '129-03-3', 'Periactin', 'Eiproheptadine', 'Periactinol', 'Dronactin', 'Ciproheptadina', 'Cyproheptadinum', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine', 'Ciprovit', 'Periactine', 'Peritol', 'MK 141', '4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine', '1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine', 'Cyproheptadinum [INN-Latin]', '5-(1-Methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene', '1-Methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine', '4-(5-Dibenzo(a,d)cyclohepten-5-ylidine)-1-methylpiperidine', 'Ciproheptadina [INN-Spanish]', 'cyproheptidine', 'CCRIS 5232', 'HSDB 3048', 'EINECS 204-928-9', 'UNII-2YHB6175DO', 'BRN 1685976', '2YHB6175DO', 'CHEBI:4046', 'Cyproheptadine (INN)', 'DTXSID8022872', 'Piperidine, 4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methyl-', '4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidene', '4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine', 'CHEMBL516', 'Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-', '1-Methyl-4-(5H-dibenzo[a,d]cycloheptenylidene)piperidine', 'DTXCID702872', 'Cypoheptadine', 'Cyproheptadiene', '5-20-08-00500 (Beilstein Handbook Reference)', '1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine', 'NCGC00015252-08', '41354-29-4', 'CYPROHEPTADINE [INN]', 'Cyproheptadinum (INN-Latin)', 'Ciproheptadina (INN-Spanish)', 'Cyproheptadine [INN:BAN]', '4-Dibenzo[a,d]cyclohepten-5-ylidene-1-methyl-piperidine', 'cycloheptadine', 'Ciprovit (TN)', 'CAS-129-03-3', '4-Dibenzo(a,d)cyclohepten-5-ylidene-1-methyl-piperidine', 'ciproeptadina', 'Cyproheptadin', 'Reactin', '4-(5H-dibenzo(a,d)(7)annulen-5-ylidene)-1-methylpiperidine', 'Peritol (Salt/Mix)', 'Tocris-0996', 'Prestwick0_000103', 'Prestwick1_000103', 'Prestwick2_000103', 'Prestwick3_000103', 'Lopac-C-6022', 'Biomol-NT_000131', 'CYPROHEPTADINE [MI]', 'SCHEMBL4021', '4-(5H-DIBENZO', 'Lopac0_000246', 'Oprea1_498140', 'BSPBio_000086', 'CYPROHEPTADINE [HSDB]', 'GTPL277', 'BIDD:GT0324', 'CYPROHEPTADINE [VANDF]', 'SPBio_002025', 'BPBio1_000096', 'BPBio1_000155', 'CYPROHEPTADINE [WHO-DD]', 'R06AX02', '1-METHYL-4-(5-DIBENZO', '1-METHYL-4-(5H-DIBENZO', 'HMS2090P20', 'HY-B1622', 'Tox21_110112', 'BDBM50017721', 'DL-136', 'PDSP1_001229', 'PDSP2_001213', 'AKOS004119847', 'Tox21_110112_1', 'CCG-204341', 'DB00434', 'SDCCGSBI-0050234.P003', 'NCGC00015252-01', 'NCGC00015252-02', 'NCGC00015252-03', 'NCGC00015252-04', 'NCGC00015252-05', 'NCGC00015252-06', 'NCGC00015252-07', 'NCGC00015252-09', 'NCGC00015252-10', 'NCGC00015252-12', 'NCGC00015252-13', 'NCGC00015252-26', 'NCGC00024293-02', 'NCGC00024293-04', 'NCGC00024293-05', 'CAS-969-33-5', 'VS-02784', 'SBI-0050234.P002', 'CS-0013555', 'FT-0631755', 'NS00004763', 'C06935', 'D07765', '5-(1-METHYLPIPERIDYLIDENE-4)-5H-DIBENZO', 'A915360', 'EN300-18552723', 'L001016', 'Q417884', 'BRD-K28143534-001-01-4', 'BRD-K28143534-001-03-0', 'BRD-K28143534-003-03-6', 'BRD-K28143534-003-14-3', '4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidinehydrochloride', '4-(dibenzo[[?],[?]][7]annulen-11-ylidene)-1-methyl-piperidine', ""4-(Dibenzo[1,2-A:2',1'-D][7]annulen-11-Ylidene)-1-Methyl-Piperidine"", '1-methyl-4-{tricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine', '1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}piperidine', '4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine', 'Cyproheptadine (hydrochloride sesquihydrate)', 'CYPROHEPTADINE', 'Cyproheptadine (hydrochloride sesquihydrate)', '41354-29-4']"	287.1674	4.479060000000004	positive	mcedrug	pluskal_fda_drugs_5005_L8_id
YVPYQUNUQOZFHG-UHFFFAOYSA-N	YVPYQUNUQOZFHG	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	Diatrizoic acid	['Diatrizoic acid', 'amidotrizoic acid', '117-96-4', 'DIATRIZOATE', 'Urogranoic acid', '3,5-Diacetamido-2,4,6-triiodobenzoic acid', 'Urografin acid', 'Amidotrizoate', 'Urotrast', 'Odiston', 'Triombrin', 'Methalamic acid', 'Diat', 'Acidum amidotrizoicum', 'Diatriazoate', 'Diatrizoesaure', '3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid', 'Acide amidotrizoique', 'Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-', '2,4,6-Triiodo-3,5-diacetamidobenzoic acid', 'Acidum diacetylaminotrijodbenzoicum', 'S 17', '5UVC90J1LK', 'Diatrizoate sodium salt', 'amidotrizoic acid (anhydrous)', 'Gastrografin', 'G 2-75', 'Vascoray', 'NSC 262168', 'NSC-262168', 'DTXSID0044521', 'CHEBI:53691', 'Renografin 76', 'Hypaque 50', 'Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-', 'diatrizoic acid (anhydrous)', 'Amidotrizoic acid, anhydrous', 'Amidotrizoic acid;Diatrizoate', 'Acidum amidotrizoicum, anhydrous', 'DTXCID8024521', 'NSC262168', '3,5-bis-acetamido-2,4,6-triiodobenzoic acid', 'UNII-408463F217', '3,5-Bis(acetamido)-2,4,6-triiodobenzoic Acid', 'DIATRIZOIC ACID (II)', 'DIATRIZOIC ACID [II]', 'DIAT [German]', 'Triombrin [Russian]', 'Amidotrzoique (acide)', 'DIATRIZOIC ACID (USP-RS)', 'DIATRIZOIC ACID [USP-RS]', 'AMIDOTRIZOIC ACID (MART.)', 'AMIDOTRIZOIC ACID [MART.]', 'Urografic acid, sodium salt', 'Urothrast', 'Diatrizoesaure [German]', 'DIATRIZOIC ACID (USP MONOGRAPH)', 'DIATRIZOIC ACID [USP MONOGRAPH]', 'Ml 216', 'Win 8308-3', 'NSC61815', 'MFCD00069960', 'HSDB 4042', 'Sodium (diacetyldiamine)triiodobenzoate', 'NCGC00021123-02', 'EINECS 204-223-6', 'UNII-5UVC90J1LK', 'BRN 2225144', 'Diatrizoesaeure', 'diatrizoic-acid', 'Diatrizoic acid [USAN:USP]', 'Diatrizoic Acid,(S)', 'Diatrizoic acid (USP)', '3,5-diacetamido-2,4,6-triiodo-benzoic acid', 'DIATRIZOATE [VANDF]', 'EC 204-223-6', 'Amidotrizoic acid (JP17)', 'cid_8566', 'SCHEMBL8508', '3,4,6-triiodobenzoic acid', 'DIATRIZOIC ACID [MI]', 'Amidotrizoate (*sodium salt*)', 'DIATRIZOIC ACID [HSDB]', 'DIATRIZOIC ACID [USAN]', '(Diacetyldiamine)triiodobenzoate', 'AMIDOTRIZOIC ACID [JAN]', 'CHEMBL1201220', 'BDBM62875', 'HMS2094A11', 'Pharmakon1600-01505777', 'AMIDOTRIZOIC ACID [WHO-DD]', 'AMIDOTRIZOIC ACID [WHO-IP]', 'HY-B0926', 'Tox21_301929', 'NSC760390', 's4563', 'Amidotrizoic acid, analytical standard', 'AKOS001073646', 'AC-4695', 'CCG-213547', 'DB00271', 'NSC-760390', 'WLN: 1VMR BI DI FI CVQ EMV1', 'NCGC00021123-01', 'NCGC00255848-01', '2,6-Triiodo-3,5-diacetamidobenzoic acid', 'AS-68015', 'CAS-117-96-4', 'SBI-0206932.P001', 'ACIDUM AMIDOTRIZOICUM [WHO-IP LATIN]', 'Benzoic acid,5-diacetamido-2,4,6-triiodo-', 'D1462', 'FT-0624622', 'NS00000227', '3,5-diacetylamino-2,4,6-triiodobenzoic acid', 'AMIDOTRIZOIC ACID, ANHYDROUS [WHO-IP]', 'EN300-00176', '3,5-Di(acetamido)-2,4,6-triiodobenzoic Acid', 'D02240', 'D89865', 'AB00979425-01', 'AB00979425_02', 'A871406', 'Benzoic acid,5-bis(acetylamino)-2,4,6-triiodo-', 'Diatrizoic acid (sold as SODIUM AMIDOTRIZOATE)', 'Q411511', 'J-003688', 'Z56886396', 'ACIDUM AMIDOTRIZOICUM, ANHYDROUS [WHO-IP LATIN]', '3, 5-Diacetamido-2,4,6-triiodobenzoic acid, sodium salt', 'Diatrizoic acid dihydrate, meets USP testing specifications', 'Benzoic acid, 3,5-diacetamido-2,4, 6-triiodo-, sodium salt', '3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid; Diatrizoic acid', 'Diatrizoic acid, United States Pharmacopeia (USP) Reference Standard', 'Amidotrizoic acid dihydrate, European Pharmacopoeia (EP) Reference Standard', 'Amidotrizoic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', '3,5-diacetamido-2,4,6-triiodo-benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', '3,5-Diacetamido-2,4,6-triiodobenzoic acid;  Diatrizoic acid dehydrate;Diatrizoic acid dihydrate', '3,5-diacetamido-2,4,6-tris(iodanyl)benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', 'Diatrizoic acid', 'Diatrizoic acid', '117-96-4']	613.769651	2.29947	both	mcedrug	pluskal_fda_drugs_5005_L8_id
WOSKHXYHFSIKNG-UHFFFAOYSA-N	WOSKHXYHFSIKNG	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O	COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O	Lenvatinib	"['Lenvatinib', '417716-92-8', 'E7080', '4-(3-chloro-4-(3-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide', 'E7080 (Lenvatinib)', 'Lenvatinib (E7080)', 'E-7080', 'ER-203492-00', 'E 7080', 'Lenvatinib free base', 'Kisplyx', 'UNII-EE083865G2', '4-{3-Chloro-4-[(Cyclopropylcarbamoyl)amino]phenoxy}-7-Methoxyquinoline-6-Carboxamide', '4-[3-Chloro-4-(cyclopropylaminocarbonyl)aminophenoxy]-7-methoxy-6-quinolinecarboxamide', 'CHEBI:85994', 'EE083865G2', 'CHEMBL1289601', 'DTXSID50194605', ""4-(3-chloro-4-(N'-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide"", '417716-92-8 (free base)', '4-(3-chloro-4-((cyclopropylaminocarbonyl)amino)phenoxy)-7-methoxy-6-quinolinecarboxamide', '4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide', '4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide', '4-(3-CHLORO-4-((CYCLOPROPYLCARBAMOYL)AMINO)PHENOXY)-7-METHOXYQUINOLINE-6-CARBOXAMIDE', ""N-(4-((6-CARBAMOYL-7-METHOXYQUINOLIN-4-YL)OXY)-2-CHLOROPHENYL)-N'-CYCLOPROPYLUREA"", '6-QUINOLINECARBOXAMIDE, 4-(3-CHLORO-4-(((CYCLOPROPYLAMINO)CARBONYL)AMINO)PHENOXY)-7-METHOXY-', 'Lenvatinib [USAN]', 'Lenvatinib [USAN:INN]', 'lenvatinibum', 'C21H19ClN4O4', '4-(3-Chloro-4-(cyclopropylaminocarbonyl)aminophenoxy)-7-methoxy-6-quinolinecarboxamide', 'LEV', 'Lenvatinib; E7080', 'LENVATINIB [MI]', 'Lenvatinib base- Bio-X', 'LENVATINIB [INN]', 'Lenvatinib (USAN/INN)', 'LENVATINIB [WHO-DD]', 'MLS006011239', 'SCHEMBL864638', 'GTPL7426', 'Multi-Kinase Inhibitor E7080', 'AMY9240', 'DTXCID50117096', 'EX-A249', 'L01XE29', 'WOSKHXYHFSIKNG-UHFFFAOYSA-N', 'BCPP000247', 'HMS3244A07', 'HMS3244A08', 'HMS3244B07', 'HMS3654A14', 'BCP01799', 'BDBM50331094', 'MFCD16038644', 'NSC755980', 'NSC800781', 's1164', 'AKOS025401742', 'BCP9000633', 'CCG-264842', 'CS-0109', 'DB09078', 'NSC-755980', 'NSC-800781', 'SB16580', 'NCGC00263198-01', 'NCGC00263198-04', 'NCGC00263198-07', 'AC-25047', 'AS-16203', 'BL164616', 'HY-10981', 'SMR004702999', 'NS00069283', 'SW219259-1', 'D09919', 'EN300-7418350', 'A825653', 'J-513372', 'Q6523413', 'BRD-K39974922-001-02-7', 'Z2235801899', '4-[3-chloranyl-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-quinoline-6-carboxamide', '4-[3-chloro-4-[[(cyclopropylamino)-oxomethyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide', '6-Quinolinecarboxamide, 4-(3-chloro-4-     (((cyclopropylamino)carbonyl)amino)phenoxy)-7-methoxy-', '6-QUINOLINECARBOXAMIDE, 4-(3-CHLORO-4-(((CYCLOPROPYLAMINO)CARBONYL)AMINO)PHENOXY)- 7-METHOXY-', '6-Quinolinecarboxamide, 4-[3-chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-; 4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide; E 7080; ER 203492-00; Lenvatinib; Lenvima', 'Lenvatinib (mesylate)', '857890-39-2', 'Lenvatinib', 'Lenvatinib (mesylate)', '857890-39-2']"	426.109483	1.82093	both	mcedrug	pluskal_fda_drugs_5005_L8_id
MYSWGUAQZAJSOK-UHFFFAOYSA-N	MYSWGUAQZAJSOK	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	ciprofloxacin	['ciprofloxacin', '85721-33-1', 'Ciprobay', 'Ciprofloxacine', 'Cipro', 'Ciproxan', 'Ciprofloxacina', 'Ciprofloxacinum', 'Cipro IV', 'Ciprocinol', 'Ciprofloxacino', 'Cipromycin', 'Ciproquinol', 'Bacquinor', 'Bernoflox', 'Cifloxin', 'Ciprodar', 'Otiprio', 'Septicide', 'BAY q 3939', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', 'Ciproflox', 'Ciprogis', 'Ciprolin', 'Ciprolon', 'Ciprowin', 'Ciproxina', 'Ciproxine', 'Citopcin', 'Corsacin', 'Fimoflox', 'Proflaxin', 'Quinolid', 'Spitacin', 'Superocin', 'Zumaflox', 'Baflox', 'Ciplus', 'Ciprecu', 'Ciriax', 'Ipiflox', 'Italnik', 'Probiox', 'Quintor', 'Rancif', 'Roxytal', 'Cilab', 'Cixan', 'Cycin', 'Loxan', 'Unex', 'Sophixin Ofteno', '1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid', 'Ciprobay Uro', 'Alcon Cilox', 'Bi-Cipro', 'Cetraxal', 'CPFX', 'Cyprobay', 'Proksi 250', 'Proksi 500', 'AuriPro', 'Cipro XR', 'BAYQ3939', 'Bay-09867', '1-Cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid', 'CCRIS 5241', 'Linhaliq', 'HSDB 6987', 'UNII-5E8K9I0O4U', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid', 'Ciprofloxacine [INN-French]', 'Ciprofloxacinum [INN-Latin]', 'Ciprofloxacino [INN-Spanish]', 'Ciproxin', 'NSC-758467', 'BRN 3568352', '5E8K9I0O4U', '1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID', 'CIPRO IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Ciprofloxacin (Cipro)', 'BAY O 9867 FREE BASE', 'BAY-O-9867 FREE BASE', 'CHEMBL8', 'CHEBI:100241', 'BAY-Q-3939', 'Bay o 9867', 'CIPRO IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', 'Ciprinol', 'DTXSID8022824', 'BAY-O9867', 'Velmonit', 'Ciprofloxacin [USAN:USP:INN:BAN]', 'Ciprofloxacin monohydrochloride', 'MFCD00185755', '3-Quinolinecarboxylic acid, 1,4-dihydro-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-', 'CIPRODEX COMPONENT CIPROFLOXACIN', 'NSC 758467', 'Eni', 'CIPROFLOXACIN COMPONENT OF CIPRODEX', 'Cipro (TN)', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinoline-carboxylic acid', '1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', 'Ciprofloxacine (INN-French)', 'Ciprofloxacinum (INN-Latin)', '1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', 'Ciprofloxacino (INN-Spanish)', 'CIPROFLOXACIN (MART.)', 'CIPROFLOXACIN [MART.]', 'CIPROFLOXACIN (USP-RS)', 'CIPROFLOXACIN [USP-RS]', 'Linhaliq (Liposomal Formulation)', 'Linhaliq [Liposomal Formulation]', 'CIPROFLOXACIN (EP MONOGRAPH)', 'CIPROFLOXACIN [EP MONOGRAPH]', 'Ciprofloxacin (USAN:USP:INN:BAN)', 'CIPROFLOXACIN (USP MONOGRAPH)', 'CIPROFLOXACIN [USP MONOGRAPH]', 'BAY-o 9867', 'SMR000471901', 'NSC620634', 'SR-05000001863', 'NCGC00016959-01', 'CAS-93107-08-5', 'rubrum', 'Ciprine', 'ENROFLOXACIN FOR VETERINARY USE IMPURITY B (EP IMPURITY)', 'ENROFLOXACIN FOR VETERINARY USE IMPURITY B [EP IMPURITY]', 'Ciprofloxacin In Dextrose 5%', 'Bay 09867', 'Ciprofloxacin,(S)', 'Spectrum_000162', 'Ciprofloxacin protomer I', 'Ciprofloxacin in Dextrose', 'Ciprofloxacin protomer II', 'Prestwick0_000113', 'Prestwick1_000113', 'Prestwick2_000113', 'Prestwick3_000113', 'Spectrum2_001567', 'Spectrum3_001872', 'Spectrum4_000874', 'Spectrum5_001089', 'Cipro (*Hydrochloride*)', 'CBMicro_048498', 'CIPROFLOXACIN [MI]', 'Ciloxan (*Hydrochloride*)', 'ciprofloxacin by-compound a', 'CIPROFLOXACIN [INN]', 'CIPROFLOXACIN [JAN]', 'SCHEMBL2900', 'CIPROFLOXACIN [HSDB]', 'CIPROFLOXACIN [USAN]', 'Oprea1_008239', 'Oprea1_313572', 'BSPBio_000126', 'BSPBio_003344', 'CIPROFLOXACIN [VANDF]', 'KBioGR_001567', 'KBioSS_000642', 'ANHYDROUS CIPROFLOXACIN', 'Ciprofloxacin In Dextrose 5% In Plastic Container', 'MLS001336035', 'MLS006011837', 'BIDD:GT0205', 'DivK1c_000095', 'SPECTRUM1503614', 'BAY q3939', 'SPBio_001474', 'SPBio_002065', 'CIPROFLOXACIN [WHO-DD]', 'CIPROFLOXACIN [WHO-IP]', 'ciprofloxacin desfluoro-compound', 'BPBio1_000140', 'DTXCID002824', 'BDBM21690', 'GTPL10902', 'HMS500E17', 'KBio1_000095', 'KBio2_000642', 'KBio2_003210', 'KBio2_005778', 'KBio3_002846', 'Ciprofloxacin (JP17/USP/INN)', 'J01MA02', 'S01AE03', 'S02AA15', 'S03AA07', 'NINDS_000095', 'Bay o 9867 (*Hydrochloride*)', 'HMS1922E18', 'HMS2090O07', 'HMS2093I03', 'Pharmakon1600-01503614', 'CIPROFLOXACIN [ORANGE BOOK]', 'BCP28586', 'HY-B0356', 'RKL10073', 'CCG-39345', 'CIPROFLOXACIN EXTENDED RELEASE', 'Ciprofloxacin, >=98.0% (HPLC)', 'NSC758467', 'NSC759028', 's2027', '719 - Quinolone antibiotics in fish', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazinylhydroquinoline-3-carboxylic acid', 'AKOS000269653', 'CIPROFLOXACINUM [WHO-IP LATIN]', 'AC-7613', 'DB00537', 'KS-5006', 'NSC-759028', 'IDI1_000095', 'SMP1_000125', 'Ciprofloxacin 100 microg/mL in Methanol', 'NCGC00016959-02', 'NCGC00016959-03', 'NCGC00016959-04', 'NCGC00016959-05', 'NCGC00016959-07', 'NCGC00095058-01', 'NCGC00095058-02', 'NCGC00178128-01', 'SBI-0048462.P003', 'C2510', 'FT-0601635', 'NS00008031', 'EN300-08481', 'C-6350', 'C05349', 'D00186', 'A841426', 'Ciprofloxacin, VETRANAL(TM), analytical standard', 'Q256602', 'Ciprofloxacin, Antibiotic for Culture Media Use Only', 'SR-05000001863-1', 'SR-05000001863-3', 'BRD-K04804440-311-02-3', 'Z56933707', 'Ciprofloxacin, European Pharmacopoeia (EP) Reference Standard', 'Ciprofloxacin, United States Pharmacopeia (USP) Reference Standard', '1-Cyclopropyl-6-fluoro-1,4-dihydro 4-oxo-7-[1-piperazinyl)-quinoline-3-carboxylic Acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7- (1-piperazinyl)-3-quinoline-carboxylic acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3- quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-quinoline -3-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1piperazinyl)-3quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(piperazin-1-yl)-quinoline-3-carboxylic acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-7-(1-piperazinyl)-4-oxo-3-quinoline carboxylic acid', '1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic  acid', '1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylicacid', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate;Ciprofloxacin', '1-cyclopropyl-6-fluoro-7-(piperazin-1-yl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', 'Ciprofloxacin, Pharmaceutical Secondary Standard; Certified Reference Material', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', 'Ciprofloxacin-d8', '1130050-35-9', 'Bay-09867 (hydrochloride monohydrate)', '1-cyclopropyl-6-fluoro-7-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', 'Ciprofloxacin (hydrochloride monohydrate)', 'Ciflafin-d8', 'Bay q 3939-d8', 'DTXSID40649159', 'HY-B0356S1', 'MS-25172', 'CS-0203605', '86393-32-0', 'ciprofloxacin', 'Ciprofloxacin (hydrochloride monohydrate)', '86393-32-0']	331.13322	1.6194499999999998	both	mcedrug	pluskal_fda_drugs_5005_L8_id
IQFYYKKMVGJFEH-CSMHCCOUSA-N	IQFYYKKMVGJFEH	Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O	Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	Telbivudine	"['Telbivudine', '3424-98-4', ""2'-Deoxy-L-thymidine"", 'Epavudine', 'L-Thymidine', 'beta-L-Thymidine', 'L-dT', 'Telbivudin', 'Sebivo', 'Tyzeka', 'L-Deoxythymidine', 'NV-02B', 'LDT600', ""beta-L-2'-Deoxythymidine"", 'LdT', 'LDT-600', 'NV 02B', 'CHEBI:63624', 'UNII-2OC4HKD3SF', '2OC4HKD3SF', '1-(2-Deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-((2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', '1-(2-deoxy-beta-L-ribofuranosyl)-5-methyluracil', 'DTXSID30187813', 'MFCD02683612', 'Thymine, 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-', 'Telbivudine [USAN]', 'TELBIVUDINE (MART.)', 'TELBIVUDINE [MART.]', '1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'NB 02B', 'LLT', 'Tyzeka (TN)', ""beta L 2' Deoxythymidine"", 'Telbivudine (USAN/INN)', 'telbivudinum', 'Telbivudina', '1-beta-l-ribofuranosylthymine', 'Telbivudine [USAN:INN:BAN]', '1-(2-Deoxy-beta-L-erythropentafuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione', '1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', 'TELBIVUDINE [MI]', 'TELBIVUDINE [INN]', 'TELBIVUDINE [VANDF]', 'TELBIVUDINE [WHO-DD]', 'SCHEMBL124279', 'Telbivudine (Sebivo, Tyzeka)', 'TELBIVUDINE [EMA EPAR]', 'CHEMBL374731', 'Epavudine;L-Thymidine;NV 02B', 'Telbivudine, >=98% (HPLC)', 'DTXCID90110304', 'J05AF11', 'TELBIVUDINE [ORANGE BOOK]', 'IQFYYKKMVGJFEH-CSMHCCOUSA-N', 'AMY23971', 'HY-B0017', 'BDBM50088372', 's1651', 'AKOS025117349', 'AC-5632', 'CCG-266887', 'CS-1934', 'DB01265', '1-(2-Deoxy-beta-L-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-Pyrimidinedione', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-b-L-erythro-pentofuranosyl)-5-methyl-', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methyl-', 'NCGC00346560-01', 'NCGC00346560-06', 'NCGC00346560-12', '1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', 'AS-35209', 'BP-58605', 'NS00001939', 'SW220236-1', 'D06675', 'EN300-123027', 'AB01274717-01', 'AB01274717_02', 'Q413621', 'BRD-K15976406-001-01-7', 'Thymine, 1-(2-deoxy-.beta.-L-erythro-pentofuranosyl)-', 'Z1546610488', '1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', '2,4(1H,3H)-PYRIMIDINEDIONE,1-(2-DEOXY-.BETA.-L-ERYTHRO-PENTOFURANOSYL)-5-METHYL-', '2,4(1H,3H)-PYRIMIDINEDIONE,1-(2-DEOXY-beta-L-ERYTHRO-PENTOFURANOSYL)-5-METHYL-', '1-((2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', 'Telbivudine', 'Telbivudine', '3424-98-4']"	242.090272	0.2307899999999997	negative	mcedrug	pluskal_fda_drugs_5005_L8_id
GPXBXXGIAQBQNI-UHFFFAOYSA-N	GPXBXXGIAQBQNI	CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1	CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1	Vemurafenib	['Vemurafenib', '918504-65-1', 'PLX4032', 'Zelboraf', '1029872-54-5', 'PLX-4032', 'N-(3-(5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide', 'RG7204', 'PLX 4032', 'RG 7204', 'RO 5185426', 'Vemurafenib (PLX4032, RG7204)', 'N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide', 'Vemurafenib (PLX4032)', 'RO5185426', 'vemurafenibum', 'RG-7204', 'UNII-207SMY3FQT', '207SMY3FQT', 'Ro 51-85426', 'CHEBI:63637', 'HSDB 8143', 'RO-5185426', 'RO-51-85426', 'DTXSID50238710', 'MFCD18074504', 'NSC761431', 'N-(3-((5-(4-Chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4- difluorophenyl)propane-1-sulfonamide', 'Vemurafenib;PLX-4032', 'VEMURAFENIB (MART.)', 'VEMURAFENIB [MART.]', '1-Propanesulfonamide, N-(3-((5-(4-chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3- yl)carbonyl)-2,4-difluorophenyl)-', '1-PROPANESULFONAMIDE, N-[3-[[5-(4-CHLOROPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-3-YL]CARBONYL]-2,4-DIFLUOROPHENYL]-', 'N-[3-[[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-1-PropanesulfonaMide', 'N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide', 'N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide', 'Zelboraf (TN)', '1-Propanesulfonamide, N-(3-((5-(4-chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-', 'n-(3-((5-(4-chlorophenyl)-1h-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-1-propanesulfonamide', 'Vemurafenib [USAN]', 'Vemurafenib [USAN:INN]', 'C23H18ClF2N3O3S', 'N-(3-((5-(4-chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide', 'N-(3-(5-(4-Chlorophenyl)-1H-pyrrolo(2,3-b)pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide', 'N-(3-{(5-(4-chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl}-2,4- difluorophenyl)propane-1-sulfonamide', '3og7', 'VEMURAFENIB [MI]', '1415041-85-8', 'Vemurafenib; PLX4032', 'VEMURAFENIB [INN]', 'VEMURAFENIB [JAN]', 'VEMURAFENIB [VANDF]', 'VEMURAFENIB [WHO-DD]', 'SCHEMBL298931', 'Propane-1-sulfonic acid (3-', 'Vemurafenib (JAN/USAN/INN)', 'GTPL5893', 'CHEMBL1229517', 'DTXCID00161201', 'EX-A053', 'L01XE15', 'VEMURAFENIB [ORANGE BOOK]', 'GPXBXXGIAQBQNI-UHFFFAOYSA-N', 'HMS3265M03', 'HMS3265M04', 'HMS3265N03', 'HMS3265N04', 'HMS3654P09', 'HMS3748G15', 'BCP25783', 'EX-A1335', 'BDBM50396483', 'NSC800964', 's1267', 'AKOS007930804', 'AM81259', 'CCG-264883', 'CS-0216', 'DB08881', 'ME-0096', 'NSC-761431', 'NSC-800964', 'PB11741', 'NCGC00250399-01', 'NCGC00250399-05', 'NCGC00250399-08', 'AC-25010', 'HY-12057', 'N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl]propane-1-sulfonamide', 'SY067868', 'FT-0660388', 'FT-0675792', 'FT-0689782', 'NS00008103', 'SW218095-2', 'BRAF(V600E) Kinase Inhibitor RO5185426', 'A25476', 'A25742', 'BRAF (V600E) kinase inhibitor RO5185426', 'D09996', 'R-7204', 'AB01273970-01', 'AB01273970_03', 'EN300-23265091', 'Q423111', 'SR-01000941568', 'carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide', 'J-522975', 'J-690009', 'SR-01000941568-1', 'BRD-K56343971-001-02-3', 'BRD-K56343971-001-05-6', 'PLX4032,Vemurafenib, RG7204, RO5185426, Zelboraf', 'N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-', '[(2S,5R)-2,5-Dimethyl-4-[(tetrahydro-2H-pyran-4-yl)methyl]-1-piperazinyl][3-[(5-fluoro-2-methyl-4-pyrimidinyl)amino]-4,6-dihydro-6,6 -dimethylpyrrolo[3,4-c]pyrazol-5(1H)-yl]methanone', '1-Propanesulfonamide, N-(3-((5-(4-chlorophenyl)-1H- pyrrolo(2,3-b)pyridin-3- yl)carbonyl)-2,4-difluorophenyl)-', 'N-(3-(5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)-propane-1-sulfonamide', 'propane-1-sulfonic acid {3-[5-(4-chloro-phenyl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl}-amide', 'Vemurafenib', 'Vemurafenib', '918504-65-1']	489.072547	4.245730000000003	both	mcedrug	pluskal_fda_drugs_5005_L8_id
TZFWDZFKRBELIQ-UHFFFAOYSA-N	TZFWDZFKRBELIQ	O=c1[nH]c2c(ccc(Cl)c2)o1	O=c1[nH]c2c(ccc(Cl)c2)o1	chlorzoxazone	['chlorzoxazone', '95-25-0', 'Paraflex', 'Chlorzoxazon', '5-Chloro-2-benzoxazolone', 'Chloroxazone', '5-Chloro-2-benzoxazolinone', 'Biomioran', 'Myoflexin', 'Myoflexine', 'Pathorysin', 'Escoflex', 'Miotran', 'Neoflex', 'Solaxin', 'Mioran', '5-Chloro-2(3H)-benzoxazolone', '5-Chloro-2-hydroxybenzoxazole', '5-Chlorobenzoxazolidone', '2(3H)-Benzoxazolone, 5-chloro-', 'Chlorzoxane', '5-Chlorobenzo[d]oxazol-2(3H)-one', '5-Chloro-2-benzoxazolol', 'Parafon Forte DSC', 'Strifon Forte Dsc', 'Usaf ma-10', '5-Chlorobenzoxazol-2-one', '5-Chlorobenzoxazolone', '5-Chloro-1,3-benzoxazol-2(3H)-one', '2-Hydroxy-5-chlorobenzoxazole', 'Chlorsoxazone', 'Chlorzoxazonum', 'Klorzoxazon', 'Nyoflex', 'Parafon', 'Remofleks', '5-chloro-3H-1,3-benzoxazol-2-one', '5-Chlorbenzoxazolin-2-on', 'Clorzoxazona', '5-Chloro-3(H)-2-benzoxazolone', '5-Chlorobenzoksazolon-2', '5-Chlorobenzoksazolinon-2', 'chlorzoxazona', 'Lorzone', 'Strifon', '5-chlorobenzoxazolin-2-one', '5-chlorobenzo[d]oxazol-2-ol', 'Chlorzoxazonum [INN-Latin]', 'Clorzoxazona [INN-Spanish]', 'NSC 26189', '2-BENZOXAZOLINONE, 5-CHLORO-', '5-chloro-3H-benzooxazol-2-one', '5-chloro-1,3-benzoxazol-2-ol', 'EINECS 202-403-9', 'UNII-H0DE420U8G', 'CHEBI:3655', 'H0DE420U8G', 'DTXSID9022813', 'AI3-63119', 'MFCD00005717', 'CHEMBL1371', 'MLS000069380', 'DTXCID302813', '5-chloro-2,3-dihydro-1,3-benzoxazol-2-one', 'Parafon Forte', 'Chlorzoxazone [USP:INN:BAN:JAN]', 'NSC26189', 'NSC-26189', 'CAS-95-25-0', 'NCGC00015238-02', 'SMR000058269', 'Chlorzoxazonum (INN-Latin)', 'Clorzoxazona (INN-Spanish)', 'CLW', 'CHLORZOXAZONE (MART.)', 'CHLORZOXAZONE [MART.]', 'CHLORZOXAZONE (USP-RS)', 'CHLORZOXAZONE [USP-RS]', 'Chlorzoxazone (USP:INN:BAN:JAN)', 'CHLORZOXAZONE (USP IMPURITY)', 'CHLORZOXAZONE [USP IMPURITY]', 'CHLORZOXAZONE (USP MONOGRAPH)', 'CHLORZOXAZONE [USP MONOGRAPH]', '5-Chlorobenzoksazolon-2 [Polish]', '5-Chlorobenzoksazolinon-2 [Polish]', 'Paraflex (TN)', 'SR-01000075207', 'component of Parafon Forte', 'chlorozoxazone', 'Clorzoxazone', 'Chlorzoxazone (JAN/USP/INN)', 'Parafon Dsc', 'Prestwick_62', 'Chlorzoxazone,(S)', '5-Chlorobenzoxazolinone', 'Spectrum_000148', 'Opera_ID_1659', 'Prestwick0_000163', 'Prestwick1_000163', 'Prestwick2_000163', 'Prestwick3_000163', 'Spectrum2_001149', 'Spectrum3_000350', 'Spectrum4_000287', 'Spectrum5_000745', 'Lopac-C-4397', 'CHLORZOXAZONE [MI]', 'C 4397', 'CHLORZOXAZONE [INN]', 'CHLORZOXAZONE [JAN]', '5-Chloro-benzooxazol-2-ol', '5-chloro-2-benzoxazolinoone', '5-chloro-benzoxazolin-2-one', 'Lopac0_000253', 'SCHEMBL35177', 'BSPBio_000025', 'BSPBio_002019', 'CHLORZOXAZONE [VANDF]', 'KBioGR_000814', 'KBioSS_000628', 'WLN: T56 BMVOJ HG', 'DivK1c_000895', 'SPECTRUM1500188', 'SPBio_001077', 'SPBio_001946', 'CHLORZOXAZONE [WHO-DD]', 'BPBio1_000029', 'GTPL2322', 'HMS502M17', 'KBio1_000895', 'KBio2_000628', 'KBio2_003196', 'KBio2_005764', 'KBio3_001239', 'M03BB03', 'NINDS_000895', 'HMS1568B07', 'HMS1920O07', 'HMS2091E14', 'HMS2095B07', 'HMS2235I19', 'HMS3259I15', 'HMS3260D08', 'HMS3373P17', 'HMS3652K22', 'HMS3712B07', 'HMS3885N07', 'Pharmakon1600-01500188', 'CHLORZOXAZONE [ORANGE BOOK]', 'BCP07916', 'HY-B1462', 'STR00805', 'Tox21_110105', 'Tox21_500253', 'BDBM50290811', 'CCG-40323', 'NSC756693', 's4155', 'AKOS000404381', 'Tox21_110105_1', 'component of Parafon Forte (Salt/Mix)', 'CS-5155', 'DB00356', 'HG-0202', 'LP00253', 'NC00499', 'NSC-756693', 'SDCCGSBI-0050241.P005', '5-chloranyl-3H-1,3-benzoxazol-2-one', '5-chloro-1,3-benzoxazole-2(3H)-one', 'IDI1_000895', 'Chlorzoxazone 1.0 mg/ml in Acetonitrile', 'NCGC00015238-01', 'NCGC00015238-03', 'NCGC00015238-04', 'NCGC00015238-05', 'NCGC00015238-06', 'NCGC00015238-07', 'NCGC00015238-08', 'NCGC00015238-09', 'NCGC00015238-10', 'NCGC00015238-13', 'NCGC00015238-24', 'NCGC00093714-01', 'NCGC00093714-02', 'NCGC00093714-03', 'NCGC00093714-04', 'NCGC00260938-01', '5-Chloro-1,3-benzoxazol-2(3H)-one #', 'AC-12192', 'BP-11613', 'meso-Butane-1,2,3,4-tetracarboxylicAcid', 'SBI-0050241.P004', 'AB00051947', 'C2237', 'EU-0100253', 'NS00001077', 'SW196377-3', 'EN300-31026', 'C07931', 'D00771', 'D78096', 'AB00051947_05', 'AB00051947_06', 'A845253', 'Q3294630', 'SR-01000075207-1', 'SR-01000075207-3', 'SR-01000075207-5', 'W-100168', 'BRD-K98174813-001-05-7', 'BRD-K98174813-001-08-1', 'Z57183224', 'Chlorzoxazone, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10', 'chlorzoxazone', 'Chlorzoxazone', '95-25-0']	168.993056	2.24597	negative	mcedrug	pluskal_fda_drugs_5005_L8_id
MYSWGUAQZAJSOK-UHFFFAOYSA-N	MYSWGUAQZAJSOK	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	ciprofloxacin	['ciprofloxacin', '85721-33-1', 'Ciprobay', 'Ciprofloxacine', 'Cipro', 'Ciproxan', 'Ciprofloxacina', 'Ciprofloxacinum', 'Cipro IV', 'Ciprocinol', 'Ciprofloxacino', 'Cipromycin', 'Ciproquinol', 'Bacquinor', 'Bernoflox', 'Cifloxin', 'Ciprodar', 'Otiprio', 'Septicide', 'BAY q 3939', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid', 'Ciproflox', 'Ciprogis', 'Ciprolin', 'Ciprolon', 'Ciprowin', 'Ciproxina', 'Ciproxine', 'Citopcin', 'Corsacin', 'Fimoflox', 'Proflaxin', 'Quinolid', 'Spitacin', 'Superocin', 'Zumaflox', 'Baflox', 'Ciplus', 'Ciprecu', 'Ciriax', 'Ipiflox', 'Italnik', 'Probiox', 'Quintor', 'Rancif', 'Roxytal', 'Cilab', 'Cixan', 'Cycin', 'Loxan', 'Unex', 'Sophixin Ofteno', '1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid', 'Ciprobay Uro', 'Alcon Cilox', 'Bi-Cipro', 'Cetraxal', 'CPFX', 'Cyprobay', 'Proksi 250', 'Proksi 500', 'AuriPro', 'Cipro XR', 'BAYQ3939', 'Bay-09867', '1-Cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid', 'CCRIS 5241', 'Linhaliq', 'HSDB 6987', 'UNII-5E8K9I0O4U', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid', 'Ciprofloxacine [INN-French]', 'Ciprofloxacinum [INN-Latin]', 'Ciprofloxacino [INN-Spanish]', 'Ciproxin', 'NSC-758467', 'BRN 3568352', '5E8K9I0O4U', '1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID', 'CIPRO IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Ciprofloxacin (Cipro)', 'BAY O 9867 FREE BASE', 'BAY-O-9867 FREE BASE', 'CHEMBL8', 'CHEBI:100241', 'BAY-Q-3939', 'Bay o 9867', 'CIPRO IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', '3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-', 'Ciprinol', 'DTXSID8022824', 'BAY-O9867', 'Velmonit', 'Ciprofloxacin [USAN:USP:INN:BAN]', 'Ciprofloxacin monohydrochloride', 'MFCD00185755', '3-Quinolinecarboxylic acid, 1,4-dihydro-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-', 'CIPRODEX COMPONENT CIPROFLOXACIN', 'NSC 758467', 'Eni', 'CIPROFLOXACIN COMPONENT OF CIPRODEX', 'Cipro (TN)', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinoline-carboxylic acid', '1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid', 'Ciprofloxacine (INN-French)', 'Ciprofloxacinum (INN-Latin)', '1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid', 'Ciprofloxacino (INN-Spanish)', 'CIPROFLOXACIN (MART.)', 'CIPROFLOXACIN [MART.]', 'CIPROFLOXACIN (USP-RS)', 'CIPROFLOXACIN [USP-RS]', 'Linhaliq (Liposomal Formulation)', 'Linhaliq [Liposomal Formulation]', 'CIPROFLOXACIN (EP MONOGRAPH)', 'CIPROFLOXACIN [EP MONOGRAPH]', 'Ciprofloxacin (USAN:USP:INN:BAN)', 'CIPROFLOXACIN (USP MONOGRAPH)', 'CIPROFLOXACIN [USP MONOGRAPH]', 'BAY-o 9867', 'SMR000471901', 'NSC620634', 'SR-05000001863', 'NCGC00016959-01', 'CAS-93107-08-5', 'rubrum', 'Ciprine', 'ENROFLOXACIN FOR VETERINARY USE IMPURITY B (EP IMPURITY)', 'ENROFLOXACIN FOR VETERINARY USE IMPURITY B [EP IMPURITY]', 'Ciprofloxacin In Dextrose 5%', 'Bay 09867', 'Ciprofloxacin,(S)', 'Spectrum_000162', 'Ciprofloxacin protomer I', 'Ciprofloxacin in Dextrose', 'Ciprofloxacin protomer II', 'Prestwick0_000113', 'Prestwick1_000113', 'Prestwick2_000113', 'Prestwick3_000113', 'Spectrum2_001567', 'Spectrum3_001872', 'Spectrum4_000874', 'Spectrum5_001089', 'Cipro (*Hydrochloride*)', 'CBMicro_048498', 'CIPROFLOXACIN [MI]', 'Ciloxan (*Hydrochloride*)', 'ciprofloxacin by-compound a', 'CIPROFLOXACIN [INN]', 'CIPROFLOXACIN [JAN]', 'SCHEMBL2900', 'CIPROFLOXACIN [HSDB]', 'CIPROFLOXACIN [USAN]', 'Oprea1_008239', 'Oprea1_313572', 'BSPBio_000126', 'BSPBio_003344', 'CIPROFLOXACIN [VANDF]', 'KBioGR_001567', 'KBioSS_000642', 'ANHYDROUS CIPROFLOXACIN', 'Ciprofloxacin In Dextrose 5% In Plastic Container', 'MLS001336035', 'MLS006011837', 'BIDD:GT0205', 'DivK1c_000095', 'SPECTRUM1503614', 'BAY q3939', 'SPBio_001474', 'SPBio_002065', 'CIPROFLOXACIN [WHO-DD]', 'CIPROFLOXACIN [WHO-IP]', 'ciprofloxacin desfluoro-compound', 'BPBio1_000140', 'DTXCID002824', 'BDBM21690', 'GTPL10902', 'HMS500E17', 'KBio1_000095', 'KBio2_000642', 'KBio2_003210', 'KBio2_005778', 'KBio3_002846', 'Ciprofloxacin (JP17/USP/INN)', 'J01MA02', 'S01AE03', 'S02AA15', 'S03AA07', 'NINDS_000095', 'Bay o 9867 (*Hydrochloride*)', 'HMS1922E18', 'HMS2090O07', 'HMS2093I03', 'Pharmakon1600-01503614', 'CIPROFLOXACIN [ORANGE BOOK]', 'BCP28586', 'HY-B0356', 'RKL10073', 'CCG-39345', 'CIPROFLOXACIN EXTENDED RELEASE', 'Ciprofloxacin, >=98.0% (HPLC)', 'NSC758467', 'NSC759028', 's2027', '719 - Quinolone antibiotics in fish', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazinylhydroquinoline-3-carboxylic acid', 'AKOS000269653', 'CIPROFLOXACINUM [WHO-IP LATIN]', 'AC-7613', 'DB00537', 'KS-5006', 'NSC-759028', 'IDI1_000095', 'SMP1_000125', 'Ciprofloxacin 100 microg/mL in Methanol', 'NCGC00016959-02', 'NCGC00016959-03', 'NCGC00016959-04', 'NCGC00016959-05', 'NCGC00016959-07', 'NCGC00095058-01', 'NCGC00095058-02', 'NCGC00178128-01', 'SBI-0048462.P003', 'C2510', 'FT-0601635', 'NS00008031', 'EN300-08481', 'C-6350', 'C05349', 'D00186', 'A841426', 'Ciprofloxacin, VETRANAL(TM), analytical standard', 'Q256602', 'Ciprofloxacin, Antibiotic for Culture Media Use Only', 'SR-05000001863-1', 'SR-05000001863-3', 'BRD-K04804440-311-02-3', 'Z56933707', 'Ciprofloxacin, European Pharmacopoeia (EP) Reference Standard', 'Ciprofloxacin, United States Pharmacopeia (USP) Reference Standard', '1-Cyclopropyl-6-fluoro-1,4-dihydro 4-oxo-7-[1-piperazinyl)-quinoline-3-carboxylic Acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7- (1-piperazinyl)-3-quinoline-carboxylic acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3- quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-quinoline -3-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1piperazinyl)-3quinolinecarboxylic acid', '1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(piperazin-1-yl)-quinoline-3-carboxylic acid', '1-Cyclopropyl-6-fluoro-1,4-dihydro-7-(1-piperazinyl)-4-oxo-3-quinoline carboxylic acid', '1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic  acid', '1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylicacid', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate;Ciprofloxacin', '1-cyclopropyl-6-fluoro-7-(piperazin-1-yl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', 'Ciprofloxacin, Pharmaceutical Secondary Standard; Certified Reference Material', '1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', 'ciprofloxacin', 'Ciprofloxacin', '85721-33-1']	331.13322	1.6194499999999998	positive	mcedrug	pluskal_fda_drugs_5005_L9_id
KPWSJANDNDDRMB-UHFFFAOYSA-N	KPWSJANDNDDRMB	CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1	CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1	Cariprazine	"['Cariprazine', '839712-12-8', 'RGH-188', 'RGH 188', 'MP-214', '3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea', 'Cariprazine (RGH-188)', 'F6RJL8B278', 'CHEMBL3085826', 'GED-129', 'Fri-7000188', 'Cariprazine(RGH188)', '3,3-dimethyl-1-[(1r,4r)-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl]urea', '3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea', 'Cariprazine [INN]', 'Cariprazine [USAN:INN]', 'UNII-F6RJL8B278', 'Reagila', 'cis-Cariprazine', 'trans-Cariprazine', 'MP 214', 'CARIPRAZINE [MI]', 'RGH-188; Cariprazine', 'Cariprazine (USAN/INN)', 'CARIPRAZINE [USAN]', 'CARIPRAZINE [WHO-DD]', '1480744-38-4', 'SCHEMBL184342', 'SCHEMBL184343', 'GTPL7671', 'SCHEMBL7861573', 'CHEMBL2028019', 'SCHEMBL22946354', 'SCHEMBL26301652', 'CHEBI:90933', 'HSDB 8310', 'DTXSID80232867', 'KPWSJANDNDDRMB-QAQDUYKDSA-N', 'BDBM263449', 'GLXC-90442', 'BCP14691', 'RGH-188;MP-214', 'BDBM50382290', 'BDBM50443094', 'BDBM50443101', 'MFCD19443701', 'AKOS027250814', 'CS-1569', 'DB06016', 'EX-A1644-1', 'SB16839', '3-(trans-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)-1,1-dimethylurea', ""N'-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethylurea"", ""Urea, N'-[trans-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N -diMethyl-"", 'NCGC00379014-01', 'NCGC00379014-02', 'NCGC00379014-03', 'AC-35342', 'AS-74411', 'HY-14763', 'US9550741, RGH-188', 'FT-0664381', 'NS00073308', 'C76682', 'D09997', 'EN300-7406880', 'A857938', 'Q2938837', 'RGH-188; RGH188; RGH 188; MP-214; MP 214; MP214', '3-((1r,4r)-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)-1,1-dimethylurea', '3-(cis-4-(2-(4-(2,3-Dichlorophenyl)piperazin-1-yl)ethyl)-cyclohexyl)-1,1-dimethylurea', '3-(trans-4-(2-(4-(2,3-Dichlorophenyl)piperazin-1-yl)ethyl)-cyclohexyl)-1,1-dimethylurea', ""N'-(trans-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl)-N,N-dimethylurea"", ""trans-N-[4-[2-[4-(2,3-di-chlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylurea"", '7RU', 'Trans-1-{4-[2-[4-(2,3-dichlorophenyl)-piperazin-1-yl]-ethyl]-cyclohexyl}-3,3-dimethyl-urea', ""trans-N-{4-[2-[4-(2,3-dichlorophenyl)piperazine-1-yl]ethyl]cyclohexyl}-N',N'-dimethylurea hydrochloride"", ""Urea, N'-(trans-4-(2-(4-(2,3-dichlorophenyl)-1-piperazinyl)ethyl)cyclohexyl)-N,N-dimethyl-"", ""Urea, N'-[trans-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethyl-; N'-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethylurea; Cariprazine; RGH 188; [trans-4-[[2-[4-(2,3-Dichlorophenyl)piperazin-1-yl]ethyl]carbamoyl]cyclohexan-1-yl]-N,N-dimethylamine"", 'Cariprazine', 'Cariprazine', '839712-12-8']"	426.195317	3.9548900000000033	positive	mcedrug	pluskal_fda_drugs_5005_L9_id
RDJGLLICXDHJDY-UHFFFAOYSA-N	RDJGLLICXDHJDY	CC(C(=O)O)c1cc(Oc2ccccc2)ccc1	CC(C(=O)O)c1cc(Oc2ccccc2)ccc1	fenoprofen	['fenoprofen', '2-(3-Phenoxyphenyl)propanoic acid', '29679-58-1', '31879-05-7', 'Fenoprofenum', 'Nalfon', 'Fenoprofene', 'Fenoprofeno', '2-(3-Phenoxyphenyl)propionic acid', '(+/-)-Fenoprofen', '(+-)-m-Phenoxyhydratropic acid', 'alpha-Methyl-3-phenoxybenzeneacetic acid', '2-(m-phenoxyphenyl)propionic acid', '(+-)-2-(3-Phenoxyphenyl)propionic acid', 'alpha-(m-phenoxyphenyl)propionic acid', '3-Phenoxyhydratropic acid', 'Lilly-53858', 'Fenoprofene [INN-French]', 'Fenoprofenum [INN-Latin]', 'Fenoprofeno [INN-Spanish]', 'CHEBI:5004', 'HSDB 3328', 'UNII-RA33EAC7KY', 'Lilly 53858', 'RA33EAC7KY', 'EINECS 250-850-3', 'NSC-757813', 'BRN 2118687', 'Fenoprofen calcium hydrate', 'Benzeneacetic acid, alpha-methyl-3-phenoxy-, (+-)-', '(+/-)-m-phenoxyhydratropic acid', 'Benzeneacetic acid, alpha-methyl-3-phenoxy-', 'EINECS 249-770-1', 'DL-2-(3-phenoxyphenyl)propionic acid', '2-[3-(phenyloxy)phenyl]propanoic acid', 'CHEMBL1297', 'Feneprofen calcium salt dihydrate', 'DTXSID9023045', 'MFCD00072027', 'NSC 757813', 'Fenoprofen calcium salt dihydrate', '(2R)-2-(3-phenoxyphenyl)propanoic acid', 'Fenoprofene (INN-French)', 'Fenoprofenum (INN-Latin)', 'Fenoprofeno (INN-Spanish)', 'Lilly 53838', 'Benzeneacetic acid, .alpha.-methyl-3-phenoxy-, (.+/-.)-', 'Fenoprofen (USAN/INN)', 'UNM-0000306101', 'Hydratropic acid, m-phenoxy-, (+-)-', 'Fenoprofen [USAN:INN:BAN]', 'Spectrum_001252', 'Benzeneacetic acid, ?-methyl-3-phenoxy-', 'Benzeneacetic acid, |A-methyl-3-phenoxy-', 'FENOPROFEN [MI]', 'FENOPROFEN [INN]', 'Prestwick0_000754', 'Prestwick1_000754', 'Prestwick2_000754', 'Prestwick3_000754', 'Spectrum2_001391', 'Spectrum3_000910', 'Spectrum4_001009', 'Spectrum5_001311', 'FENOPROFEN [HSDB]', 'FENOPROFEN [USAN]', '3-phenoxy-hydratropic acid', 'FENOPROFEN [VANDF]', 'Epitope ID:139975', 'SCHEMBL3797', 'FENOPROFEN [WHO-DD]', 'BSPBio_000768', 'KBioGR_001477', 'KBioSS_001732', 'DivK1c_000848', 'SPECTRUM1501011', 'SPBio_001402', 'SPBio_002707', 'BPBio1_000846', 'DTXCID503045', 'GTPL4820', 'BDBM54705', 'HMS502K10', 'HY-B1456A', 'KBio1_000848', 'KBio2_001732', 'KBio2_004300', 'KBio2_006868', 'KBio3_001860', 'M01AE04', 'cid_16219353', 'NINDS_000848', 'HMS1921B19', 'HMS2090G18', 'HMS2092B07', 'Pharmakon1600-01501011', '2-(3-phenoxyphenyl)-propionic acid', '(.+/-.)-m-Phenoxyhydratropic acid', 'CCG-39009', 'NSC757813', '2-(3-Phenoxy-phenyl)-propionic acid', '2-(3-Phenoxyphenyl)propanoic acid #', 'AKOS005256238', 'alpha-(m-phenoxyphenyl)-propionic acid', 'CS-W019775', 'DB00573', '(+-)-M-PHENOXYHYDROTROPIC ACID', 'IDI1_000848', '3-(4-Phenoxyphenyl)propionic acid,98%', 'NCGC00094887-01', 'NCGC00094887-02', 'NCGC00094887-03', 'AS-30559', 'SBI-0051632.P002', '(+/-)-2-(3-Phenoxyphenyl)propionic acid', 'Hydratropic acid, m-phenoxy-, (.+/-.)-', 'AB00052197', 'NS00003905', 'Benzeneacetic acid, .alpha.-methyl-3-phenoxy-', 'C06997', 'D02350', 'EN300-124340', 'AB00052197-04', 'AB00052197_05', 'AB00052197_06', 'A875776', 'calcium;2-(3-phenoxyphenyl)propanoic acid;hydrate', 'calcium;2-(3-phenoxyphenyl)propionic acid;hydrate', 'SR-05000001767', 'ALPHA-DL-2-(3-PHENOXYPHENYL)PROPIONIC ACID', 'J-018559', 'Q2555245', 'SR-05000001767-1', 'Di-benzeneacetate, .alpha.-methyl-3-phenoxy-, calcium salt, dihydrate', 'fenoprofen', 'Fenoprofen', '29679-58-1']	242.094294	2.687470000000001	missing	mcedrug	pluskal_fda_drugs_5005_L9_id
LXNHXLLTXMVWPM-UHFFFAOYSA-N	LXNHXLLTXMVWPM	Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1O	pyridoxine	['pyridoxine', '65-23-6', 'vitamin B6', 'Pyridoxol', 'Pyridoxin', 'Gravidox', '3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine', 'Adermine', 'Hydoxin', 'Pyridoxolum', '3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-', '4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol', '5-Hydroxy-6-methyl-3,4-pyridinedimethanol', 'Pyridoxinum', 'Piridossina', 'Piridoxina', 'Piridossina [DCIT]', '3-Hydroxy-4,5-dimethylol-alpha-picoline', 'Pyridoxinum [INN-Latin]', '12001-77-3', 'Piridoxina [INN-Spanish]', 'Hexabione', '(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol', '2-Picoline-4,5-dimethanol, 3-hydroxy-', 'Pyridoxine [INN:BAN]', '2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine', '2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine', '2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine', 'CHEBI:16709', 'EINECS 200-603-0', '4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol', 'UNII-KV2JZ1BI6Z', 'KV2JZ1BI6Z', 'VitaminB6', 'Vitamin V6', 'Pyridoxin hydrochloride', 'vitamin B-6', '2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine', 'NSC-759148', 'DTXSID4023541', 'Pyridoxine  free base', '2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin [German]', '4,5-Bis(hydroxymethyl)-2-methyl-3-pyridinol', 'Prestwick0_000623', 'Prestwick1_000623', 'Prestwick2_000623', 'Prestwick3_000623', 'Adermin hydrochloride', '2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin', 'TimTec1_000657', 'Oprea1_061614', 'BSPBio_000586', 'CBDivE_015627', 'SPBio_002805', 'DTXCID903541', 'BPBio1_000646', 'Pyridoxine hydrogen chloride', 'Pyridoxine (INN)', 'M.V.I.-12', '65-23-6 (FREE BASE)', '2-methyl-3-hydroxy-4,5-bis(hydroxy-methyl) pyridine', '3-hydroxy-2-Picoline-4,5-dimethanol', 'NSC 759148', 'DB00165', 'CAS-58-56-0', 'SMP2_000230', 'NCGC00016261-01', 'NCGC00016261-03', 'PYRIDOXINE [INN]', 'Pyridoxinum (INN-Latin)', 'Piridoxina (INN-Spanish)', 'C00314', 'AC-907/25014218', 'Adermin', 'Bezatin', 'Pirivitol', 'Infuvite Pediatric', 'CAS-65-23-6', 'PN', 'NSC36225', 'Pyridoxine (Vit B6)', 'SR-05000001644', 'NCGC00164317-01', 'M.V.I.-12 Lyophilized', 'pyridoxina', 'Pridoxine', 'vitaminum b6', 'Beesix (Salt/Mix)', 'nchembio.93-comp1', 'STK177324', 'Becilan (Salt/Mix)', 'Benadon (Salt/Mix)', 'Hexobion (Salt/Mix)', 'Vitamin B6 (TN)', 'Pyridoxol; Vitamin B6', 'Pyridoxine, >=98%', 'Hexabetalin (Salt/Mix)', 'PYRIDOXINE [MI]', 'Vitamin b6,hydrochloride', 'LS-134393', 'PYRIDOXINE [INCI]', 'PYRIDOXINE [VANDF]', 'bmse000288', 'SCHEMBL3506', 'CHEMBL1364', 'PYRIDOXINE [WHO-DD]', 'BIDD:PXR0180', 'VITAMIN B6 [VANDF]', 'P5669_SIGMA', 'PYRIDOXINE [ORANGE BOOK]', 'A11HA02', 'NSC36225 (HCL)', 'Pyridoxol, Vitamin B6, Gravidox', 'AIDS006784', 'HMS2093L07', 'KUC106691N', 'Pharmakon1600-01505453', 'AIDS-006784', 'BCP27975', 'HY-B1328', 'Tox21_113644', 'Tox21_300365', 'BDBM50103505', 'c1302', 'MFCD00006335', 'NSC759148', 's3980', 'ZINC00049154', 'AKOS005410791', 'Tox21_113644_1', 'CCG-213453', 'CS-W019950', '2-methyl-4,5-dimethylol-pyridin-3-ol', 'Vitamin B6 100 microg/mL in Methanol', 'NCGC00016261-02', 'NCGC00016261-04', 'NCGC00016261-05', 'NCGC00016261-08', 'NCGC00164317-02', 'NCGC00254340-01', 'AC-14512', 'DS-11013', '58-56-0 (HCL)', 'KSC-11-207-23', 'SBI-0206844.P001', '3-Hydroxy-4,5-dimethylol-.alpha.-picoline', 'AM20070169', 'FT-0631288', 'FT-0674200', 'NS00004187', 'EN300-39851', '4,5-bis(hydroxymethyl)-2-methylpyridine-3-ol', 'D08454', 'O10129', '4,5-Bis(hydroxymethyl)-2-methyl-3-pyridinol #', 'A835033', 'Q423746', 'Q-201646', 'SR-05000001644-1', 'SR-05000001644-3', '2B3E07D2-E4CC-4CC5-B085-6070BA01F9F0', 'Z382721012', '2-methyl-3-hydroxy-4-hydroxymethyl-5-hydroxymethyl pyridine', 'InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H', 'Pyridoxine (hydrochloride)', '58-56-0', 'pyridoxine', 'Pyridoxine (hydrochloride)', '58-56-0']	169.073893	-0.5463199999999999	both	mcedrug	pluskal_fda_drugs_5005_L9_id
ZWPRRQZNBDYKLH-VIFPVBQESA-N	ZWPRRQZNBDYKLH	NC(CC(=O)N1CCc2c(C1)nc(C(F)(F)F)nc2C(F)(F)F)CN1CC(F)(F)CCC1=O	N[C@@H](CC(=O)N1CCc2c(C1)nc(C(F)(F)F)nc2C(F)(F)F)CN1CC(F)(F)CCC1=O	Gemigliptin	['Gemigliptin', '911637-19-9', 'Gemigliptin [INN]', 'LC15-0444', 'Gemigliptin Hydrochloride', '5DHU18M5D6', '(S)-1-(2-amino-4-(2,4-bis(trifluoromethyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-4-oxobutyl)-5,5-difluoropiperidin-2-one', 'LC-15-0444', '911637-19-9 (free base)', 'LC-150444', '2-Piperidinone, 1-((2S)-2-amino-4-(5,8-dihydro-2,4-bis(trifluoromethyl)pyrido(3,4-d)pyrimidin-7(6H)-yl)-4-oxobutyl)-5,5-difluoro-', 'Pyrido(3,4-d)pyrimidine, 7-((3S)-3-amino-4-(5,5-difluoro-2-oxo-1-piperidinyl)-1-oxobutyl)-5,6,7,8-tetrahydro-2,4-bis(trifluoromethyl)-', '1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one', 'UNII-5DHU18M5D6', 'Gemigliptin (prop.INN)', 'GEMIGLIPTIN [WHO-DD]', '(S)-1-(2-Amino-4-(2,4-bis(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-7(8H)-yl)-4-oxobutyl)-5,5-difluoropiperidin-2-one', 'SCHEMBL1262740', 'CHEMBL3707235', 'CHEBI:134731', 'ZWPRRQZNBDYKLH-VIFPVBQESA-N', 'DTXSID501030150', 'AKOS025290873', 'DB12412', 'AS-75936', 'HY-14892', 'CS-0003618', 'NS00072914', 'D10502', 'A854536', 'Q5530612', '1-((2S)-2-AMINO-4-(2,4-BIS(TRIFLUOROMETHYL)-5,8-DIHYDROPYRIDO(3,4-D)PYRIMIDIN-7(6H)-YL)-4-OXOBUTYL)-5,5-DIFLUOROPIPERIDIN-2-ONE', '1-((2S)-2-Amino-4-(2,4-bis(trifluoromethyl)-5,8-dihydropyrido(3,4-d)pyrimidin-7(6H)-yl)-4-oxobutyl-5,5-difluoropiperidin-2-one', '1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxo-butyl]-5,5-difluoro-piperidin-2-one', 'Gemigliptin (tartrate)', '1374639-74-3', 'Gemigliptin', 'Gemigliptin (tartrate)', '1374639-74-3']	489.141101	2.1551600000000004	both	mcedrug	pluskal_fda_drugs_5005_L9_id
UXIGWFXRQKWHHA-UHFFFAOYSA-N	UXIGWFXRQKWHHA	CNC(=O)c1c(I)c(C(=O)O)c(I)c(NC(C)=O)c1I	CNC(=O)c1c(I)c(C(=O)O)c(I)c(NC(C)=O)c1I	iotalamic acid	['iotalamic acid', 'IOTHALAMIC ACID', '2276-90-6', 'Acidum jotalamicum', '3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid', '5-Acetamido-2,4,6-triiodo-N-methylisophthalamic acid', 'UNII-16CHD79MIX', 'EINECS 218-897-4', '16CHD79MIX', 'MI-216', 'NSC-759891', 'Acide iotalamique [INN-French]', 'Acido iotalamico [INN-Spanish]', 'Acidum iotalamicum [INN-Latin]', 'Acid, Iotalamic', 'Iotalamic acid [INN]', 'Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)-', 'Iothalamic acid [USAN:USP]', 'DTXSID5023164', 'EC 218-897-4', 'NSC 759891', '3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoic acid', 'Iothalamic acid (USAN:USP)', 'IOTALAMIC ACID (MART.)', 'IOTALAMIC ACID [MART.]', 'Acide iotalamique (INN-French)', 'Acido iotalamico (INN-Spanish)', 'Acidum iotalamicum (INN-Latin)', 'IOTHALAMIC ACID (USP-RS)', 'IOTHALAMIC ACID [USP-RS]', 'Acido iotalamico', 'Iothalamic acid [USAN]', 'IOTALAMIC ACID (EP IMPURITY)', 'IOTALAMIC ACID [EP IMPURITY]', 'Acide iotalamique', 'BENZOIC ACID, 3-(ACETYLAMINO)-2,4,6-TRIIODO-5-((METHYLAMINO)CARBONYL', 'Acid, Iothalamic', 'Acid, Methalamic', 'Acidum iotalamicum', 'IOTHALAMIC ACID (USP MONOGRAPH)', 'IOTHALAMIC ACID [USP MONOGRAPH]', 'MI 216', 'iothalamic-acid-d3', 'Iothalamic acid (USP)', 'IOTHALAMATE [VANDF]', 'SCHEMBL38419', 'IOTALAMIC ACID [JAN]', 'IOTHALAMIC ACID [MI]', 'Iotalamic acid (JP17/INN)', 'IOTHALAMICACID(200MG)', 'DTXCID903164', 'CHEMBL1201300', 'IOTALAMIC ACID [WHO-DD]', 'SCHEMBL23630220', 'CHEBI:31713', 'HMS3264D13', 'Pharmakon1600-01503836', 'BCP13316', 'HY-B1053', 'NSC759891', 'AKOS025402283', 'AC-7611', 'CCG-213208', 'CS-4575', 'DB09133', 'NCGC00183042-01', 'MS-30726', 'NS00004121', 'D01258', 'AB01563288_01', 'EN300-18564825', 'SR-01000944232', 'Q-201246', 'Q6064129', 'SR-01000944232-1', '5-Acetylamino-2,4,6-triiodo-N-methyl-isophthalamic acid', '1-deoxy-1-(methylamino)-D-glucitol 5-acetamido-2,4,6 triiodo-N-methylisophthalamate', 'iotalamic acid', 'Iotalamic acid', '2276-90-6']	613.769651	2.02657	both	mcedrug	pluskal_fda_drugs_5005_L9_id
PWVXXGRKLHYWKM-LJQANCHMSA-N	PWVXXGRKLHYWKM	CN1CCCC1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2	CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2	Eletriptan	['Eletriptan', '143322-58-1', 'Relpax', 'eletriptanum', 'UK 116044', 'UK-116044', 'CHEBI:50922', 'UNII-22QOO9B8KI', 'UK-116,044', '22QOO9B8KI', 'Eletriptan (INN)', 'DTXSID9046861', 'UK-116044-04', 'UK-116044-04 FREE BASE', '3-(((R)-1-Methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)indole', 'UK-116,044-04 FREE BASE', '(R)-3-((1-methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole', '1H-Indole, 3-(((2R)-1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)ethyl)-', 'DTXCID7026861', '5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole', 'NCGC00181130-01', 'ELETRIPTAN [INN]', 'Eletriptan [INN:BAN]', '3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-5-[2-(phenylsulfonyl)ethyl]-1H-indole', '5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole', '(R)-3-((1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole', 'UK-116,044-04 [as hydrobromide]', 'CAS-143322-58-1', 'UK-116,044-04 [AS HYDROBROMIDE)', '3-(((2R)-1-methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole', 'ELETRIPTAN [MI]', 'ELETRIPTAN [VANDF]', 'GTPL40', 'CHEMBL1510', 'ELETRIPTAN [WHO-DD]', 'SCHEMBL26719', 'N02CC06', 'HY-A0039', 'Tox21_112737', 'BDBM50103594', 'AKOS005145842', 'AKOS015851019', 'Tox21_112737_1', 'AC-3397', 'AM84392', 'DB00216', 'UK-116044-04 [As Hydrobromide)', 'NCGC00181130-02', 'NCGC00181130-04', 'NCGC00181130-06', 'CS-0006741', 'NS00002572', 'D07887', 'EN300-25323635', 'Q415032', 'J-510369', '(R)-5-(2-Phenylsulfonylethyl)-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole', '3-(N-methyl-2(R)-pyrrolidinylmethyl)-5-(2-phenylsulphonylethyl)-1H-indole', '(R)-5-(2-benzenesulphonylethyl)-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole', '3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(2-phenylsulfonylethyl)-1H-indole', '3-{[1-methylpyrrolidin-2(R)-yl]methyl}-5-(2-phenylsulphonylethyl)-1H-indole', 'Eletriptan (hydrobromide)', '177834-92-3', 'Eletriptan', 'Eletriptan (hydrobromide)', '177834-92-3']	382.171499	3.175150000000002	positive	mcedrug	pluskal_fda_drugs_5005_L9_id
OZGNYLLQHRPOBR-DHZHZOJOSA-N	OZGNYLLQHRPOBR	CN(CC=Cc1ccccc1)Cc1cccc2ccccc12	CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12	Naftifine	['Naftifine', '65472-88-0', 'Naftifin', 'Naftifinum', 'Naftifina', 'Naftifina [INN-Spanish]', '(E)-N-Cinnamyl-N-methyl-1-naphthalenemethylamine', 'Naftifinum [INN-Latin]', 'Naft-500', 'UNII-4FB1TON47A', '4FB1TON47A', '(E)-N-Cinnamyl-N-methyl-1-naphthylmethylamin', 'Naftifine (INN)', '(E)-N-Cinnamyl-N-methyl-1-naphthalinmethylamin', 'CHEBI:7451', '(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine', 'CHEMBL626', 'AW-105-843', 'DTXSID6048545', '1-Naphthalenemethanamine, N-methyl-N-(3-phenyl-2-propenyl)-, (E)-', 'NAFTIFINE [INN]', '(E)-Naftifine', 'Naftifinum (INN-Latin)', 'Naftifina (INN-Spanish)', 'Naftifine [INN:BAN]', 'trans-N-cinnamyl-N-methyl-(1-naphthylmethyl)amine', '(2E)-N-methyl-N-(1-naphthylmethyl)-3-phenylprop-2-en-1-amine', '1-Naphthalenemethanamine, N-methyl-N-(3-phenyl-2-propenyl)-, (Z)-', '(E)-N-methyl-N-(1-naphthylmethyl)-3-phenyl-prop-2-en-1-amine', 'NAFTIFINE [MI]', 'Prestwick2_001063', 'Prestwick3_001063', 'NAFTIFINE [VANDF]', 'SN 105-843', 'NAFTIFINE [WHO-DD]', 'SCHEMBL49141', 'BSPBio_001046', 'BPBio1_001152', 'SCHEMBL3692459', 'DTXCID6028101', 'CHEBI:93305', 'D01AE22', 'OZGNYLLQHRPOBR-DHZHZOJOSA-N', 'BDBM50170647', 'AKOS025310693', 'N-Methyl-N-(1-naphthyl methyl)-3-phenyl-2-propen-1-amine(E), hydrochloride', 'NCGC00179332-01', 'AC-22577', 'AB00514711', 'NS00000659', 'C08071', 'D08245', 'AB00514711_07', 'AB00514711_08', 'A934003', 'EN300-18563888', 'Q413586', 'Methyl-naphthalen-1-ylmethyl-(3-phenyl-allyl)-amine', 'BRD-K43813806-003-01-0', 'BRD-K74141488-003-03-9', 'Methyl-naphthalen-1-ylmethyl-((E)-3-phenyl-allyl)-amine', 'methyl[(naphthalen-1-yl)methyl](3-phenylprop-2-en-1-yl)amine', 'NAFTIFINE HYDROCHLORIDE', '65473-14-5', 'Naftifine HCl', 'Naftin', 'Exoderil', 'Naftifungin', 'AW 105843', 'Naftifine (hydrochloride)', 'AW 105-843', '(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine hydrochloride', 'Naftifine, HCl', 'NAFT900', 'NSC-760068', 'NAFT-900', 'DTXSID2045496', 'UNII-25UR9N9041', 'SN 105843', '25UR9N9041', 'CHEBI:7452', 'DTXCID0025496', 'Naftifine hydrochloride [USAN:USP]', 'MFCD00059047', 'NSC 760068', 'N-trans-Cinnamyl-N-methyl-(1-naphthylmethyl)amine Hydrochloride', '65473-14-5 (HCl); 65472-88-0 (free base).', 'Naftifine hydrochloride (USAN:USP)', 'NAFTIFINE HYDROCHLORIDE (MART.)', 'NAFTIFINE HYDROCHLORIDE [MART.]', '(E)-N-METHYL-N-(3-PHENYL-2-PROPENYL)-1-NAPHTHALENEMETHANAMINE HYDROCHLORIDE', 'NAFTIFINE HYDROCHLORIDE (USP-RS)', 'NAFTIFINE HYDROCHLORIDE [USP-RS]', 'Naftifinehydrochloride', 'Naftifine hydrochloride [USAN]', 'NAFTIFINE HYDROCHLORIDE (USP IMPURITY)', 'NAFTIFINE HYDROCHLORIDE [USP IMPURITY]', 'NAFTIFINE HYDROCHLORIDE (USP MONOGRAPH)', 'NAFTIFINE HYDROCHLORIDE [USP MONOGRAPH]', 'Suadian', 'Naftin hydrochloride', 'Naftin (TN)', '(E)-N-Cinnamyl-N-methyl-1-naphthalenemethylamine hydrochloride', 'NCGC00016908-01', '(E)-N-methyl-N-(1-naphthylmethyl)-3-phenyl-2-propen-1-amine- hydrochloride', 'CAS-65473-14-5', 'SureCN1649698', 'SCHEMBL41356', 'MLS002154136', 'Naftifine Hydrochloride ,(S)', 'Naftifine hydrochloride (USP)', 'NAFT-600', 'SCHEMBL4932462', 'CHEMBL1200493', 'HY-B0518A', '(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine;hydrochloride', 'HMS1571E08', 'Pharmakon1600-01505446', 'BCP07446', 'NAFTIFINE HYDROCHLORIDE [MI]', 'Tox21_110677', 'NSC760068', 's3156', 'AKOS015895211', 'Tox21_110677_1', 'AC-1120', 'CCG-213447', 'NAFTIFINE HYDROCHLORIDE [VANDF]', '1-Naphthalenemethanamine, N-methyl-N-(3-phenyl-2-propenyl)-, hydrochloride, (E)-', '1-Naphthalenemethanamine, N-methyl-N-[(2E)-3-phenyl-2-propenyl]-,hydrochloride', 'NAFTIFINE HYDROCHLORIDE [WHO-DD]', 'NCGC00179332-03', 'AS-13296', 'SMR001233443', 'SN-105843', 'C1162', 'NAFTIFINE HYDROCHLORIDE [ORANGE BOOK]', 'C08072', 'D00883', 'A835130', 'SR-01000838853', 'SR-01000838853-2', 'Naftifine hydrochloride 100 microg/mL in Acetonitrile', 'Q27107497', 'N-cinnamyl-N-methyl-1-naphthalenemethylamine hydrochloride', '(E)-N-CINNAMYL-N-METHYL(1-NAPHTHYLMETHYL)AMINE HYDROCHLORIDE', '(E)-N-methyl-N-(1-naphthylmethyl)-3-phenyl-2-propen-1-amine-hydrochloride', 'N-Methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine hydrochloride', 'Naftifine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(E)-N-methyl-N-(1-naphthalenylmethyl)-3-phenyl-2-propen-1-amine hydrochloride', '(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenyl-prop-2-en-1-amine hydrochloride', 'Naftifine', 'Naftifine (hydrochloride)', '65473-14-5']	287.1674	4.447160000000004	positive	mcedrug	pluskal_fda_drugs_5005_L9_id
PMXMIIMHBWHSKN-UHFFFAOYSA-N	PMXMIIMHBWHSKN	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1	Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1	Paliperidone	['Paliperidone', '144598-75-4', '9-Hydroxyrisperidone', 'Invega', '9-OH-risperidone', '3-(2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', 'C23H27FN4O3', 'RO76477', 'R-76477', 'RO-76477', '3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', 'HSDB 8148', 'UNII-838F01T721', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-', 'NSC-759623', 'CHEMBL1621', '4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-', '838F01T721', 'CHEBI:83804', '144598-75-4 (free base)', 'MFCD00871802', '9-hydroxy risperidone', 'NSC 759623', '(9RS)-3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl))ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one', '(R)-9-Hydroxy Risperidone', 'PALIPERIDONE (MART.)', 'PALIPERIDONE [MART.]', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8-tetrahydro-9-hydroxy-2-methyl-', '4H-Pyrido(2,1-a)pyrimidin-4-one, 6,7,8,9-tetrahydro-3-(2-(4-(6-fluro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-9-hydroxy-2-methyl-', 'PALIPERIDONE (USP-RS)', 'PALIPERIDONE [USP-RS]', 'Paliperidone [INN]', 'PALIPERIDONE (USP MONOGRAPH)', 'PALIPERIDONE [USP MONOGRAPH]', '9 OH risperidone', '9 Hydroxyrisperidone', 'PALLIPERIDONE', 'RISPERIDONE IMPURITY C (EP IMPURITY)', 'RISPERIDONE IMPURITY C [EP IMPURITY]', '9 Hydroxy risperidone', 'R 76477', 'DTXSID7049059', 'paliperidonum', 'Paliperidona', 'rac-paliperidone', 'RAC 9-HYDROXY RISPERIDONE', '(RS)-paliperidone', 'racemic paliperidone', '(9RS)-3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '3-(2-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)ETHYL)-6,7,8,9-TETRAHYDRO-9-HYDROXY-2-METHYL-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', 'Paliperidone [USAN:INN:BAN:JAN]', '(+-)-paliperidone', 'Invega (TN)', 'Paliperidone- Bio-X', 'Risperidone-M 9-hydroxy', 'PALIPERIDONE [MI]', 'PALIPERIDONE [JAN]', 'PALIPERIDONE [USAN]', 'PALIPERIDONE [VANDF]', 'JNS-007ER', 'MLS004773953', 'PALIPERIDONE [WHO-DD]', 'SCHEMBL436689', 'Paliperidone (JAN/USP/INN)', 'GTPL7258', 'PALIPERIDONE [EMA EPAR]', 'CHEBI:82978', 'N05AX13', 'Paliperidone, >=98% (HPLC)', 'BCPP000132', 'HMS3261B06', 'HMS3743M09', 'HMS3887K15', 'PALIPERIDONE [ORANGE BOOK]', 'AMY24885', 'BCP02338', 'HY-A0019', '**See P141000**', 'Tox21_500562', 'BDBM50252513', 'HB1798', 's1724', 'AKOS005266713', 'AKOS016339656', 'AKOS025392164', 'AC-1282', 'BCP9001047', 'CCG-221866', 'CS-0386', 'DB01267', 'KS-1279', 'LP00562', 'PB27526', 'SDCCGSBI-0633730.P001', 'NCGC00186014-01', 'NCGC00186014-12', 'NCGC00261247-01', '3-(2-(4-(6-fluoro-3-(1,2-benzisoxazolyl))-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one', '9-Hydroxyrisperidone, 1mg/ml in Methanol', 'AS-13860', 'BP164223', 'SMR001456280', 'Risperidone impurity, 9-hydroxyrisperidone-', '9-Hydroxyrisperidone 1.0 mg/ml in Methanol', 'P1897', 'C21516', 'D05339', 'EN300-119503', 'L023985', 'Q423292', 'SR-02000000862', 'Q-101425', 'SR-02000000862-3', 'BRD-A99888680-001-04-6', 'Z1521553597', 'Paliperidone, United States Pharmacopeia (USP) Reference Standard', 'RISPERIDONE IMPURITY, 9-HYDROXYRISPERIDONE- [USP IMPURITY]', 'RISPERIDONE IMPURITY, 9-HYDROXYRISPERIDONE-(USP IMPURITY)', '(+/-)-3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '(9RS)-3-(2-(4-(6-Fluoro-1,2-benzoisoxazol-3-yl)piperidin-1-yl)ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one', '(9RS)-3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one (9-Hydroxyrisperidone)', '3-(2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one', '3-[ 2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[ 2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin4-one', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol- 3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hy droxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one', '3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]-pyrimidin-4-one', '3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one, 9-Hydroxyrisperidone', '3-[2-[4-(6-Fluoro-1,2-Benzisoxazol-3-yl)-1-Piperidinyl]Ethyl]-9-Hydroxy-6,7,8,9-Tetrahydro-2-Methyl-4H-Pyrido[1,2-a]-Pyrimidin-4-One', '3-{2-[4-(6-fluoro-1,2-benzoisoxazol-3-yl)-1-piperidinyl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-alpha]pyrimidin-4-one', '3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one', '4H-yrido[1,2-]yrimidin-4-ne, 3-2-4-(6-luoro-1,2-enzisoxazol-3-l)-1-iperidinyl]thyl]-6,7,8,9-etrahydro-9-ydroxy-2-ethyl-', 'rac-3-(2-(4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl)ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one', 'Paliperidone', 'Paliperidone', '144598-75-4']	426.206719	3.333950000000003	positive	mcedrug	pluskal_fda_drugs_5005_L10_id
BXWNKGSJHAJOGX-UHFFFAOYSA-N	BXWNKGSJHAJOGX	CCCCCCCCCCCCCCCCO	CCCCCCCCCCCCCCCCO	1-Hexadecanol	['1-Hexadecanol', 'cetyl alcohol', 'Hexadecan-1-ol', '36653-82-4', 'HEXADECANOL', 'Cetanol', 'Palmityl alcohol', 'Hexadecyl alcohol', 'N-Hexadecanol', 'n-1-Hexadecanol', 'n-Cetyl alcohol', 'Cetaffine', 'Cetylol', 'Ethal', 'Ethol', 'Cetylic alcohol', 'n-Hexadecyl alcohol', 'Cetal', 'Crodacol C', 'Loxanwachs SK', 'Loxanol K extra', 'Elfacos C', 'Loxanol K', '1-Hexadecyl alcohol', 'Atalco C', 'Cetalol CA', 'Crodacol-CAS', 'Crodacol-CAT', 'Siponol CC', 'Lanol C', '1-Cetanol', 'Hyfatol 16', 'Cachalot C-50', 'Cachalot C-51', 'Cachalot C-52', 'Alcohol C-16', 'Aldol 54', 'Dytol F-11', 'palmitic alcohol', 'Cyclal cetyl alcohol', 'Alfol 16', 'Lorol 24', 'Adol 52', 'Adol 54', 'Hyfatol', 'Adol', 'Adol 52 NF', '1-Hexadecyl alc', '16-Hexadecanol', 'Epal 16NF', 'C16 alcohol', 'Cetylalkohol', 'Adol 520', 'Isocetyl alcohol', 'n-Hexadecan-1-ol', 'Cetyl alchol', '1-Hexanedecanol', 'Alcohol cetylicus', 'FEMA No. 2554', 'FEMA Number 2554', 'Hexadecyl alcohol, normal', 'Normal primary hexadecyl alcohol', 'CO-1670', 'CO-1695', 'Isohexadecyl alcohol', 'Adol 52NF', 'SSD RP', 'HSDB 2643', 'Lipocol C', 'UNII-936JST6JCN', 'Fancol CA', 'Cetyl alcohol NF', 'NSC 4194', 'NSC-4194', 'EINECS 253-149-0', '936JST6JCN', 'Crodacol C70', 'Rita CA', '1-Hydroxyhexadecane', 'Cetanol (TN)', 'Lanette 16', 'BRN 1748475', 'Philcohol 1600', 'Cetyl alcohol (NF)', 'Cetyl alcohol [NF]', 'Lorol C16', 'LorolL 24', 'DTXSID4027991', 'Cachalot C-50 NF', 'CHEBI:16125', 'AI3-00755', 'NSC4194', '67762-30-5', 'DTXCID607991', 'N-HEXADECYL-D33 ALCOHOL', 'EC 253-149-0', '4-01-00-01876 (Beilstein Handbook Reference)', 'MFCD00004760', '124-29-8', 'NCGC00159368-02', 'NCGC00159368-05', '1219799-18-4', 'CETYL ALCOHOL (II)', 'CETYL ALCOHOL [II]', 'Hexadecanol (VAN)', 'CETYL ALCOHOL (MART.)', 'CETYL ALCOHOL [MART.]', 'CETYL ALCOHOL (USP-RS)', 'CETYL ALCOHOL [USP-RS]', 'cetylalcohol', 'Caswell No. 165D', 'CETYL ALCOHOL (EP MONOGRAPH)', 'CETYL ALCOHOL [EP MONOGRAPH]', 'CAS-36653-82-4', 'EPA Pesticide Chemical Code 001508', 'Cetyl alcohol (hexadecanol)', 'hexadecylalcohol', 'Hexadecanol NF', 'Ceraphyl ICA', 'n-hexadecylalcohol', 'C16H34O', 'Crodacol C95NF', 'Eutanol G16', 'Crodacol C95 NF', 'Laurex 16', 'Alfol 16RD', 'SSD (Salt/Mix)', 'Cetanol (JP17)', 'Epal 16', 'Hyfatol 16-95', 'Kalcol 6098', 'Loxiol VPG 1743', '1-Hexadecanol, 95%', 'SSD RP (Salt/Mix)', 'CETANOL [JAN]', 'n-Hexadecyl--d5 Alcohol', 'bmse000487', 'CHEMBL706', 'Michel XO-150-16', '1-Hexadecanol, >=99%', 'CETYL ALCOHOL [MI]', 'SCHEMBL3381', 'CETYL ALCOHOL [HSDB]', 'CETYL ALCOHOL [INCI]', '1-HEXADECANOL [FHFI]', 'CETYL ALCOHOL [VANDF]', 'Cetyl alcohol; hexadecan-1-ol', 'CETYL ALCOHOL [WHO-DD]', 'CETYL ALCOHOL [WHO-IP]', 'CETYL ALCOHOL 0.80%', 'PRIMARY HEXADECYL ALCOHOL', 'AMY6070', 'Cetyl alcohol, analytical standard', 'Cetyl alcohol, puriss., 95.0%', 'HMS3652H05', 'CS-D1348', 'HY-B1465', 'EINECS 252-964-9', 'Tox21_111609', 'Tox21_300325', 'LMFA05000061', 's4173', 'UNII-1800H64066', 'AKOS005287456', 'Daily Moisturizing with Colloidal Oats', 'Tox21_111609_1', '1-Hexadecanol, ReagentPlus(R), 99%', 'CCG-266894', 'DB09494', 'USEPA/OPP Pesticide Code: 001508', 'ALCOHOL CETYLICUS [WHO-IP LATIN]', 'All Day Skin Relief with Colloidal Oats', 'NCGC00159368-03', 'NCGC00159368-04', 'NCGC00159368-06', 'NCGC00254286-01', 'BS-16666', 'Cetyl alcohol, puriss., >=99.0% (GC)', 'H0071', 'NS00010707', 'SW219201-1', 'Cetyl alcohol, SAJ special grade, >=98.0%', 'Cetyl alcohol, Selectophore(TM), >=99.0%', 'EN300-19351', '1-Hexadecanol, Vetec(TM) reagent grade, 94%', 'C00823', 'D00099', 'AB01566915_01', 'Q161632', 'SR-01000944409', 'SR-01000944409-1', '1800H64066', '810F139F-C57E-4DF1-916A-A320AD0DAF4D', 'F0001-1047', 'Z104473594', 'Cetyl alcohol, European Pharmacopoeia (EP) Reference Standard', 'Cetyl alcohol, United States Pharmacopeia (USP) Reference Standard', 'Cetyl Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H', '1-Hexadecanol', '1-Hexadecanol', '36653-82-4']	242.260966	5.460000000000006	missing	mcedrug	pluskal_fda_drugs_5005_L10_id
NNULBSISHYWZJU-LLKWHZGFSA-N	NNULBSISHYWZJU	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1	ceftizoxime	['ceftizoxime', '68401-81-0', 'Ceftizoxima', 'Ceftizoximum', 'Cefizox', 'Ceftizoximum [INN-Latin]', 'Ceftizoxima [INN-Spanish]', 'Epocelin', 'Ceftizoxime (INN)', 'syn-7-(2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid', 'FK-749', 'C43C467DPE', '(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SKF-88373', 'CHEBI:553473', 'MFCD00072000', '(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Ceftix', 'CEFTIZOXIME [INN]', 'Ceftizoxime [INN:BAN]', '(E)-Ceftizoxime', 'UNII-C43C467DPE', '(6R,7R)-7-(((2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-METHOXYIMINOACETYL)AMINO)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '68403-31-6', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)-2Z-(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', '(6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxyamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-carbonsaeure-7-(Z)-(O-methyloxim)', 'FR-13479', 'CEFTIZOXIME [MI]', 'CEFTIZOXIME [JAN]', 'CHEMBL528', 'CEFTIZOXIME [VANDF]', 'SCHEMBL37504', 'CEFTIZOXIME [USP-RS]', 'CEFTIZOXIME [WHO-DD]', 'DTXSID5022772', 'BDBM237182', '(6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'HY-B1596', 's4812', 'AKOS025310621', 'CCG-268439', 'DB01332', '(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(methyloxy)imino]acetyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '1ST12023', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4- thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R-(6-alpha,7-beta(Z)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-8-oxo-, (6R-(6alpha,7beta(Z)))-', '7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylic acid', 'C2622', 'CS-0013519', 'C06890', 'D07658', 'A836131', 'EN300-21584677', '(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2Z)-2-(2-imino-3H-thiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-', 'ceftizoxime', 'Ceftizoxime', '68401-81-0']	383.035811	-0.9911199999999988	both	mcedrug	pluskal_fda_drugs_5005_L10_id
LXNHXLLTXMVWPM-UHFFFAOYSA-N	LXNHXLLTXMVWPM	Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1O	pyridoxine	['pyridoxine', '65-23-6', 'vitamin B6', 'Pyridoxol', 'Pyridoxin', 'Gravidox', '3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine', 'Adermine', 'Hydoxin', 'Pyridoxolum', '3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-', '4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol', '5-Hydroxy-6-methyl-3,4-pyridinedimethanol', 'Pyridoxinum', 'Piridossina', 'Piridoxina', 'Piridossina [DCIT]', '3-Hydroxy-4,5-dimethylol-alpha-picoline', 'Pyridoxinum [INN-Latin]', '12001-77-3', 'Piridoxina [INN-Spanish]', 'Hexabione', '(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol', '2-Picoline-4,5-dimethanol, 3-hydroxy-', 'Pyridoxine [INN:BAN]', '2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine', '2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine', '2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine', 'CHEBI:16709', 'EINECS 200-603-0', '4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol', 'UNII-KV2JZ1BI6Z', 'KV2JZ1BI6Z', 'VitaminB6', 'Vitamin V6', 'Pyridoxin hydrochloride', 'vitamin B-6', '2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine', 'NSC-759148', 'DTXSID4023541', 'Pyridoxine  free base', '2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin [German]', '4,5-Bis(hydroxymethyl)-2-methyl-3-pyridinol', 'Prestwick0_000623', 'Prestwick1_000623', 'Prestwick2_000623', 'Prestwick3_000623', 'Adermin hydrochloride', '2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin', 'TimTec1_000657', 'Oprea1_061614', 'BSPBio_000586', 'CBDivE_015627', 'SPBio_002805', 'DTXCID903541', 'BPBio1_000646', 'Pyridoxine hydrogen chloride', 'Pyridoxine (INN)', 'M.V.I.-12', '65-23-6 (FREE BASE)', '2-methyl-3-hydroxy-4,5-bis(hydroxy-methyl) pyridine', '3-hydroxy-2-Picoline-4,5-dimethanol', 'NSC 759148', 'DB00165', 'CAS-58-56-0', 'SMP2_000230', 'NCGC00016261-01', 'NCGC00016261-03', 'PYRIDOXINE [INN]', 'Pyridoxinum (INN-Latin)', 'Piridoxina (INN-Spanish)', 'C00314', 'AC-907/25014218', 'Adermin', 'Bezatin', 'Pirivitol', 'Infuvite Pediatric', 'CAS-65-23-6', 'PN', 'NSC36225', 'Pyridoxine (Vit B6)', 'SR-05000001644', 'NCGC00164317-01', 'M.V.I.-12 Lyophilized', 'pyridoxina', 'Pridoxine', 'vitaminum b6', 'Beesix (Salt/Mix)', 'nchembio.93-comp1', 'STK177324', 'Becilan (Salt/Mix)', 'Benadon (Salt/Mix)', 'Hexobion (Salt/Mix)', 'Vitamin B6 (TN)', 'Pyridoxol; Vitamin B6', 'Pyridoxine, >=98%', 'Hexabetalin (Salt/Mix)', 'PYRIDOXINE [MI]', 'Vitamin b6,hydrochloride', 'LS-134393', 'PYRIDOXINE [INCI]', 'PYRIDOXINE [VANDF]', 'bmse000288', 'SCHEMBL3506', 'CHEMBL1364', 'PYRIDOXINE [WHO-DD]', 'BIDD:PXR0180', 'VITAMIN B6 [VANDF]', 'P5669_SIGMA', 'PYRIDOXINE [ORANGE BOOK]', 'A11HA02', 'NSC36225 (HCL)', 'Pyridoxol, Vitamin B6, Gravidox', 'AIDS006784', 'HMS2093L07', 'KUC106691N', 'Pharmakon1600-01505453', 'AIDS-006784', 'BCP27975', 'HY-B1328', 'Tox21_113644', 'Tox21_300365', 'BDBM50103505', 'c1302', 'MFCD00006335', 'NSC759148', 's3980', 'ZINC00049154', 'AKOS005410791', 'Tox21_113644_1', 'CCG-213453', 'CS-W019950', '2-methyl-4,5-dimethylol-pyridin-3-ol', 'Vitamin B6 100 microg/mL in Methanol', 'NCGC00016261-02', 'NCGC00016261-04', 'NCGC00016261-05', 'NCGC00016261-08', 'NCGC00164317-02', 'NCGC00254340-01', 'AC-14512', 'DS-11013', '58-56-0 (HCL)', 'KSC-11-207-23', 'SBI-0206844.P001', '3-Hydroxy-4,5-dimethylol-.alpha.-picoline', 'AM20070169', 'FT-0631288', 'FT-0674200', 'NS00004187', 'EN300-39851', '4,5-bis(hydroxymethyl)-2-methylpyridine-3-ol', 'D08454', 'O10129', '4,5-Bis(hydroxymethyl)-2-methyl-3-pyridinol #', 'A835033', 'Q423746', 'Q-201646', 'SR-05000001644-1', 'SR-05000001644-3', '2B3E07D2-E4CC-4CC5-B085-6070BA01F9F0', 'Z382721012', '2-methyl-3-hydroxy-4-hydroxymethyl-5-hydroxymethyl pyridine', 'InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H', 'pyridoxine', 'Pyridoxine', '65-23-6']	169.073893	-0.5463199999999999	both	mcedrug	pluskal_fda_drugs_5005_L10_id
YPIQVCUJEKAZCP-UHFFFAOYSA-N	YPIQVCUJEKAZCP	CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1	CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1	malotilate	['malotilate', '59937-28-9', 'Kantec', 'NKK 105', 'Malotilatum', 'NKK-105', 'dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate', 'Diisopropyl 1,3-dithiol-2-ylidenemalonate', 'Hepation', 'Diisopropyl 2-(1,3-dithiol-2-ylidene)malonate', '1,3-Dithiol-2-ylidenepropanedioic acid, bis(1-methylethyl) ester', 'RV59PND975', 'DTXSID7046463', 'Propanedioic acid, 1,3-dithiol-2-ylidene-, bis(1-methylethyl) ester', 'NCGC00164588-01', '1,3-bis(propan-2-yl) 2-(2H-1,3-dithiol-2-ylidene)propanedioate', 'DTXCID5026463', 'Malotilato', 'Malotilatum [INN-Latin]', 'Malotilato [INN-Spanish]', 'Malotilate [USAN:INN:JAN]', 'CAS-59937-28-9', 'EINECS 261-987-3', 'CL-1500', 'UNII-RV59PND975', 'Tractal', 'Diisopropyl-1,3-dithiol-2-ylidenemalonate', 'Malotilate- Bio-X', 'Kantec (TN)', 'Diisopropyl 1,3-dithiole-delta(sup 2,alpha)-malonate', 'MALOTILATE [MI]', 'MALOTILATE [INN]', 'MALOTILATE [JAN]', 'MALOTILATE [USAN]', 'MALOTILATE [MART.]', 'MALOTILATE [WHO-DD]', 'MLS006010037', 'Malotilate (JAN/USAN/INN)', 'SCHEMBL635496', 'CHEMBL1697754', 'CHEBI:31798', 'HMS3654I08', 'AMY39997', 'BCP01805', 'HY-A0060', 'Tox21 112214', 'Tox21_112214', 'MALONIC ACID, (1,3-DITHIOL-2-YLIDENE)-, DIISOPROPYL ESTER', 'MFCD00867646', 's1137', 'AKOS025119303', 'Tox21_112214_1', 'BCP9000892', 'CCG-267362', 'CS-1594', 'DA-3857', 'NCGC00164588-02', 'NCGC00164588-03', 'AS-11770', 'BM164653', 'SMR002530051', 'Diisopropyl (1,3-Dithiol-2-ylidene)malonate', 'FT-0601567', 'M2674', 'NS00055095', 'SW219173-1', 'D01770', 'F10956', 'AB01566806_01', 'A869087', 'Q6744548', 'Bis(1-methylethyl) 1,3-dithiol-2-ylidenepropanedioate', 'BRD-K97884852-001-02-1', '(1,3-Dithiol-2-ylidene)malonic Acid Diisopropyl Ester', 'PROPANEDIOIC ACID, 2-(1,3-DITHIOL-2-YLIDENE)-, 1,3-BIS(1-METHYLETHYL) ESTER', 'malotilate', 'Malotilate', '59937-28-9']	288.049001	3.0524000000000013	positive	mcedrug	pluskal_fda_drugs_5005_L10_id
WIGIZIANZCJQQY-UHFFFAOYSA-N	WIGIZIANZCJQQY	CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O	CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O	glimepiride	"['glimepiride', '93479-97-1', 'Amaryl', 'Amarel', 'cis-Glimepiride', 'Glimepirid', 'Glimepirida', 'Glimepiridum', 'Hoe-490', '684286-46-2', 'Glimepride', 'HOE 490', 'Glimepiride, cis-', 'GLIMPERIDE', 'Glimepiride Impurity A', 'CHEBI:5383', '1-((p-(2-(3-Ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)ethyl)phenyl)sulfonyl)-3-(trans-4-methylcyclohexyl)urea', '4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide', 'Endial', '261361-60-8', 'NSC-759809', '24T6XIR2MZ', 'DTXSID5040675', 'MFCD00878417', '6KY687524K', 'NCGC00016960-03', 'Glimepiridum [Latin]', 'Roname', 'Glimepirida [Spanish]', 'CAS-93479-97-1', 'Glista OD', '1H-Pyrrole-1-carboxamide, 3-ethyl-2,5-dihydro-4-methyl-N-(2-(4-(((((4-methylcyclohexyl)amino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-oxo-, trans-', '3-ethyl-4-methyl-N-[2-(4-{[(trans-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', 'DTXCID3020675', 'Glymepirid', 'Glorion', 'Glemax', 'Glimer', 'Solosa', '1-[[4-[2-[[(3-Ethyl-4-methyl-2-oxo-2,3-dihydro-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulphonyl]-3-(cis-4-methylcyclohexyl)urea (cis-Glimepiride)', '3-Ethyl-4-methyl-N-(4-(N-((rel-(1r,4r)-4-methylcyclohexyl)carbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-N-{2-[4-({[(4-methylcyclohexyl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', 'SMR000466368', 'Amaryl (TN)', 'CCRIS 7083', 'SR-05000001508', 'UNII-24T6XIR2MZ', 'boxamide', 'BRN 5365754', 'gimepiride', 'vitamine', 'Niddaryl', 'Sugral', 'HOE490', 'UNII-6KY687524K', 'Glimepiride,(S)', 'Glimepiride [USAN:USP:INN:BAN]', 'Glimepiride; 3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(trans-4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl] 2-oxo-1H-pyrrole-1-carboxamide; Amaryl; Glimperide; HOE 490; trans-3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl] 2-oxo-1H-pyrrole-1-carboxamide', 'Amaryl, Glista OD', 'Glimepiride- Bio-X', 'CPD000466368', 'GLIMEPIRIDE [MI]', 'Prestwick0_000651', 'Prestwick1_000651', 'Prestwick2_000651', 'Prestwick3_000651', 'GLIMEPIRIDE [INN]', 'GLIMEPIRIDE [JAN]', 'GLIMEPIRIDE [USAN]', 'GLIMEPIRIDE [VANDF]', 'CHEMBL1481', 'GLIMEPIRIDE [MART.]', 'Oprea1_382896', 'SCHEMBL16084', 'SCHEMBL16086', 'BSPBio_000681', 'GLIMEPIRIDE [USP-RS]', 'GLIMEPIRIDE [WHO-DD]', 'GLIMEPIRIDE CIS-ISOMER', 'MLS000759495', 'MLS001076674', 'MLS001401419', 'MLS003915622', 'MLS006011260', 'SPBio_002602', 'GLIMEPIRIDE [EMA EPAR]', 'Ristomycin Monosulfate (90%)', 'BPBio1_000751', 'CHEMBL149223', 'GTPL6820', 'SCHEMBL8738802', 'Glimepiride (JP17/USP/INN)', 'SCHEMBL14371714', 'SCHEMBL14965363', 'SCHEMBL26496475', 'CHEBI:92609', 'DTXSID20861130', 'GLIMEPIRIDE [ORANGE BOOK]', 'Glimepiride for system suitability', 'WIGIZIANZCJQQY-RUCARUNLSA-N', 'WIGIZIANZCJQQY-UHFFFAOYSA-N', 'GLIMEPIRIDE [EP MONOGRAPH]', 'GLIMEPIRIDE [USP IMPURITY]', 'HMS1570C03', 'HMS2052L03', 'HMS2090K18', 'HMS2097C03', 'HMS2235L07', 'HMS3269A09', 'HMS3372O07', 'HMS3394L03', 'HMS3413K06', 'HMS3654F17', 'HMS3677K06', 'HMS3714C03', 'Pharmakon1600-01504915', 'GLIMEPIRIDE [USP MONOGRAPH]', 'BCP05331', 'DUETACT COMPONENT GLIMEPIRIDE', 'HY-B0104', 'Tox21_110713', 'AC-476', 'BDBM50237590', 'NSC759809', 'NSC813217', 's1344', 'AKOS015894919', 'AKOS015969663', 'Glimepiride, >=98% (HPLC), solid', 'Tox21_110713_1', 'AB07644', 'BCP9000728', 'CCG-101156', 'CS-1844', 'DB00222', 'GLIMEPIRIDE COMPONENT OF DUETACT', 'KS-5238', 'NC00406', 'NSC 759809', 'NSC-813217', 'NCGC00016960-01', 'NCGC00016960-02', 'NCGC00016960-04', 'NCGC00016960-05', 'NCGC00016960-07', 'NCGC00161404-01', 'NCGC00161404-02', 'NCGC00181757-01', 'NCGC00371061-02', 'NCGC00371061-06', '1-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-3-(trans-4-methylcyclohexyl)urea', '1H-Pyrrole-1-carboxamide, 2,5-dihydro-3-ethyl-4-methyl-N-(2-(4-(((((4-methylcyclohexyl)amino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-oxo-, trans-', '3-ethyl-4-methyl-n-(4-(n-((1r,4r)-4-methylcyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro', 'BG164507', 'SMR001550123', 'Glimepiride 100 microg/mL in Acetonitrile', 'SL-NH2 Trifluoroacetic Acid Salt (1:2)', 'AB00513874', 'CS-0165191', 'FT-0626713', 'FT-0668978', 'G0395', 'GLIMEPIRIDE IMPURITY A [EP IMPURITY]', 'NS00004860', 'SW196369-4', 'C07669', 'D00593', 'AB00513874-06', 'AB00513874-08', 'AB00513874-09', 'AB00513874_10', 'AB00513874_11', 'A844609', 'A899888', 'EN300-19873446', 'Q425027', 'Q-201158', 'SR-05000001508-1', 'SR-05000001508-2', 'SR-05000001508-3', 'BRD-K34776109-001-03-4', 'BRD-K42693031-001-01-8', 'Q27253874', 'Z1501475009', 'Glimepiride, British Pharmacopoeia (BP) Reference Standard', 'Glimepiride, European Pharmacopoeia (EP) Reference Standard', '3-ethyl-4-methyl-N-(4-(N-((1r,4r)-4-methylcyclohexylcarbamoyl)', 'Glimepiride, United States Pharmacopeia (USP) Reference Standard', 'sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', 'Glimepiride for system suitability, European Pharmacopoeia (EP) Reference Standard', ';cis-3-Ethyl-2,5-dihydro-4-Methyl-N-[2-[4-[[[[(cis-4-Methylcyclohexyl)aMino]carbonyl]aMino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxaMide', '1-((4-(2-(((3-ETHYL-4-METHYL-2-OXO-2,3-DIHYDRO-1H-PYRROL-1-YL)CARBONYL)AMINO)ETHYL)PHENYL)SULFONYL)-3-(CIS-4-METHYLCYCLOHEXYL)UREA', '1H-PYRROLE-1-CARBOXAMIDE, 3-ETHYL-2,5-DIHYDRO-4-METHYL-N-(2-(4-(((((CIS-4-METHYLCYCLOHEXYL)AMINO)CARBONYL)AMINO)SULFONYL)PHENYL)ETHYL)-2-OXO-', '1H-Pyrrole-1-carboxamide, 3-ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(trans- 4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-', '3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxamide', '3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(trans-4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-2-oxo-N-(2-{4-[({[(1r,4r)-4-methylcyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-2,5-dihydro-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-N-(4-(N-(((1r,4r)-4-methylcyclohexyl)carbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-N-(4-(N-(((1s,4s)-4-methylcyclohexyl)carbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide? (Glimepiride Impurity pound(c)', '3-ETHYL-4-METHYL-N-(4-(N-((1R,4R)-4-METHYLCYCLOHEXYLCARBAMOYL)SULFAMOYL)PHENETHYL)-2-OXO-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE', '3-ethyl-4-methyl-N-(4-(N-((trans-4-methylcyclohexyl)carbamoyl)sulfamoyl)phenethyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide', '3-ethyl-4-methyl-N-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-car', '3-ethyl-4-methyl-N-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-car boxamide', '3-Ethyl-4-Methyl-N-[2-(4-{[(Cis-4-Methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-Oxo-2,5-Dihydro-1h-Pyrrole-1-Carboxamide', 'N-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]propanamide;GLIMEPIRIDE', ""N-[4-[2-(3-ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)-ethyl]-benzenesulfonyl]-N'-4-methylcyclohexylurea"", 'trans-1-(4-(2-(3-ethyl-4-Me-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamido)ethyl)phenylsulfonyl)-3-(4-methylcyclohexyl)urea', 'trans-3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(4-methyl cyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxamide', 'Trans-3-Ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxamide', 'glimepiride', 'Glimepiride', '93479-97-1']"	490.224991	2.9112800000000005	both	mcedrug	pluskal_fda_drugs_5005_L10_id
SXNJFOWDRLKDSF-XKHVUIRMSA-N	SXNJFOWDRLKDSF	CCC1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3)nc2N1C(C)C	CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3)nc2N1C(C)C	Volasertib	['Volasertib', '755038-65-4', 'BI 6727', 'Volasertib (BI 6727)', 'BI-6727', 'Volasertib [USAN]', 'BI6727 (Volasertib)', 'C34H50N8O3', 'Volasertib(BI6727)', 'BI6727', '6EM57086EA', 'Volasertib (USAN)', 'N-(Trans-4-(4-(cyclopropylMethyl)piperazin-1-yl)cyclohexyl)-4-(((R)-7-ethyl-8-isopropyl-5-Methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)aMino)-3-MethoxybenzaMide', 'N-{trans-4-[4-(Cyclopropylmethyl)piperazin-1-Yl]cyclohexyl}-4-{[(7r)-7-Ethyl-5-Methyl-8-(1-Methylethyl)-6-Oxo-5,6,7,8-Tetrahydropteridin-2-Yl]amino}-3-Methoxybenzamide', 'Bi6727(volasertib)', 'N-((1s,4S)-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-4-(((R)-7-ethyl-8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino)-3-methoxybenzamide', 'Volasertib [USAN:INN]', 'UNII-6EM57086EA', 'Benzamide, N-(trans-4-(4-(cyclopropylmethyl)-1-piperazinyl)cyclohexyl)-4-(((7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl)amino)-3-methoxy-', 'BENZAMIDE, N-[TRANS-4-[4-(CYCLOPROPYLMETHYL)-1-PIPERAZINYL]CYCLOHEXYL]-4-[[(7R)-7-ETHYL-5,6,7,8-TETRAHYDRO-5-METHYL-8-(1-METHYLETHYL)-6-OXO-2-PTERIDINYL]AMINO]-3-METHOXY-', 'IBI', 'BI6727,Volasertib', 'VOLASERTIB [INN]', 'VOLASERTIB [WHO-DD]', 'MLS006011195', 'SCHEMBL738946', 'GTPL7947', 'SCHEMBL2169101', 'SCHEMBL9888052', 'CHEMBL1233528', 'CHEMBL4284151', 'SCHEMBL21916558', 'BCPP000341', 'DTXSID801099395', 'DTXSID901025694', 'BCP02405', 'EX-A1364', 'BDBM50402023', 'MFCD20926414', 'NSC757149', 'NSC800965', 's2235', 'AKOS005266487', 'AKOS030257530', 'BCP9000403', 'CCG-264952', 'CS-0274', 'DB12062', 'NSC-757149', 'NSC-800965', 'NCGC00263087-01', 'NCGC00263087-02', 'NCGC00263087-03', 'NCGC00263087-11', 'NCGC00263087-12', 'NCGC00263087-14', 'NCGC00263087-15', 'NCGC00485964-01', 'AC-32844', 'AS-16996', 'HY-12137', 'SMR004702964', 'NS00073642', 'SW218140-2', 'D10182', 'SR-03000003275', 'Q7939986', 'SR-03000003275-1', '755038-54-1', 'N-((trans)-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-4-((R)-7-ethyl-8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-ylamino)-3-methoxybenzamide', 'N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzamide', 'N-[cis-4-[4-(Cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxybenzamide', 'n-[trans-4-[4-(cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7r)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxybenzamide', 'Volasertib', 'Volasertib', '755038-65-4']	618.400587	2.227640000000004	both	mcedrug	pluskal_fda_drugs_5005_L10_id
INVGWHRKADIJHF-UHFFFAOYSA-N	INVGWHRKADIJHF	C[n+]1c2c3cc4c(cc3ccc2c2ccc3c(OCO3)c2c1)OCO4	C[n+]1c2c3cc4c(cc3ccc2c2ccc3c(OCO3)c2c1)OCO4	SANGUINARINE	"['SANGUINARINE', '2447-54-3', 'Pseudochelerythrine', 'Sanguinarin', 'sangvinarin', 'SANGUINARIUM', 'Veadent', 'Sangrovit', 'Dimethylenedioxy benzphenanthridine', 'UNII-AV9VK043SS', 'EINECS 219-503-3', 'AV9VK043SS', '[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-', 'Pseudochelerythrine;Sanguinarin', 'BRN 3915507', 'DTXSID0045204', 'CHEBI:17183', 'Benzophenanthridine alkaloid', 'DTXCID8025204', '(1,3)-Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 13-methyl-', '24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene', 'NCGC00015959-03', 'Sanguiritrin', 'CAS-2447-54-3', '13-Methyl[1,3]benzodioxolo[5,6-C][1,3]dioxolo[4,5-I]phenanthridin-13-Ium', '(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDINIUM, 13-METHYL-', ""13-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium"", 'pseudo-chelerythrine', 'UI5', 'y-Chelerythrine', 'SR-01000075650', '|x-Chelerythrine', '13-methyl(1,3)benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium', '13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium', ""13-methyl-2H,10H-(1,3)dioxolo(4,5-i)(1,3)dioxolo(4',5':4,5)benzo(1,2-c)phenanthridinium"", ""13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium"", 'sanguinarium-chloride', 'Spectrum_000259', 'Prestwick0_000987', 'Prestwick1_000987', 'Prestwick2_000987', 'Prestwick3_000987', 'Spectrum2_000724', 'Spectrum3_001148', 'Spectrum4_001838', 'Spectrum5_000635', 'Lopac-S-5890', 'SANGUINARINE [MI]', 'cid_5154', 'Lopac0_001108', 'BSPBio_001053', 'BSPBio_002675', 'KBioGR_002542', 'KBioSS_000739', 'MLS002154085', 'DivK1c_000495', 'SANGUINARINE [WHO-DD]', 'SCHEMBL123241', 'SPBio_000648', 'SPBio_002954', 'BPBio1_001159', 'CHEMBL417799', 'SCHEMBL17131945', 'BDBM25525', 'GTPL11563', 'KBio1_000495', 'KBio2_000739', 'KBio2_003307', 'KBio2_005875', 'KBio3_002175', 'INVGWHRKADIJHF-UHFFFAOYSA-N', 'NINDS_000495', 'HMS1571E15', 'HMS2098E15', 'BCP13614', 'EX-A5014', 'HY-N0052', 'Tox21_110268', 'NSC765394', 's9032', 'AKOS025311557', 'Tox21_110268_1', 'CCG-205184', 'compound 1 [PMID: 28621943]', 'CS-3818', 'NSC-765394', 'SDCCGMLS-0066612.P001', 'IDI1_000495', 'NCGC00015959-01', 'NCGC00015959-02', 'NCGC00015959-04', 'NCGC00015959-05', 'NCGC00015959-09', 'NCGC00015959-16', 'NCGC00160289-01', 'NCGC00160289-02', 'AC-34836', 'SMR001233394', 'SBI-0051077.P003', 'AB00053789', 'FT-0634289', 'NS00018310', 'C06162', 'E80766', 'AB00053789_04', 'Q347392', 'Q-100313', 'SR-01000075650-7', 'BRD-K66898851-001-03-7', '5-Methyl-2,3:7,8-bis(methylenedioxy)benzo[c]phenanthridinium(1+)', '13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium nitrate', '13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium(1+), 9CI', '24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21),23-nonaen-24-ium', '24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaen-24-ium', '24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0^{2,10.0^{4,8.0^{14,22.0^{17,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene', 'Sanguinarine (chloride)', '5578-73-4', 'SANGUINARINE', 'Sanguinarine (chloride)', '5578-73-4']"	332.091734	0.2932000000000001	positive	mcedrug	pluskal_fda_drugs_5005_L10_id
FZEXGDDBXLBRTD-AYIMTCTASA-N	FZEXGDDBXLBRTD	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)C(OCCCO)C1O	C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O	Eldecalcitol	['Eldecalcitol', 'Edirol', '104121-92-8', 'ED-71', '2-(3-Hydroxypropoxy)-1,25-dihydroxyvitamin D3', '2-(3-Hydroxypropoxy)calcitriol', 'Eldecalcitol [INN:JAN]', 'ED 71', 'UNII-I2JP8UE90H', 'I2JP8UE90H', '(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol', '1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3', '(5Z,7E)-(1R,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol', '9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, 2-(3-hydroxypropoxy)-, (1alpha,2beta,3beta,5Z,7E)-', '1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferol', '(1r,2r,3r,5z,7e,14beta,17alpha)-2-(3-Hydroxypropoxy)-9,10-Secocholesta-5,7,10-Triene-1,3,25-Triol', '1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferol', 'Eldecalcitol [INN]', 'HY-A0020', 'Edirol (TN)', 'Eldecalcitol (JAN/INN)', 'ELDECALCITOL [MI]', 'ELDECALCITOL [JAN]', 'ELDECALCITOL [MART.]', 'ELDECALCITOL [WHO-DD]', 'GTPL2783', 'SCHEMBL5457151', 'CHEMBL4297608', 'CHEBI:73927', '2beta-(3-hydroxypropoxy)calcitriol', 'EX-A5554', 'CT-081', 'LMST03020477', 'AKOS025312299', 'CS-0363', 'DB05295', 'AC-26354', 'MS-29124', 'NS00069600', 'D07578', '1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-cholecalciferol', '(1R,2R,3R,5Z,7E)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol', '(1R,2R,3R,Z)-5-(2-((1R,3AS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2-(3-hydroxypropoxy)-4-methylenecyclohexane-1,3-diol', '(5Z,7E)-2.BETA.-(3-HYDROXYPROPOXY)-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1.ALPHA.,3.BETA.,25-TRIOL', 'ED9', 'Eldecalcitol', 'Eldecalcitol', '104121-92-8']	490.365825	5.082200000000007	both	mcedrug	pluskal_fda_drugs_5005_L11_id
IQPSEEYGBUAQFF-UHFFFAOYSA-N	IQPSEEYGBUAQFF	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	pantoprazole	['pantoprazole', '102625-70-7', 'Pantozol', 'Protonix', 'Pantoprazolum', 'Pantoprazol', 'Pantoloc', 'BY-1023', 'SK&F-96022', 'Altopan', 'Panyocid', 'Zovanta', 'Pantoprazol [INN-Spanish]', 'Pantoprazolum [INN-Latin]', 'SK&F 96022', 'apo-Pantoprazole', 'Pantecta Control', 'BY 1023', 'SKF-96022', 'Controloc Control', 'HSDB 7292', 'Protonix I.V.', '(+)-(R)-Pantoprazole', 'SK-96022', '(S)-Pantoprazole', 'UNII-D8TST4O562', 'NSC-759257', 'CHEBI:7915', 'D8TST4O562', '1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-', 'Somac Control', 'DTXSID4023416', 'Pantoloc Control', 'Pantozol Control', '6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole', 'BY1023', 'CHEMBL1502', '(+/-)-PANTOPRAZOLE', '5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridyl)methyl)sulfinyl)benzimidazole', 'DTXCID803416', 'Pantoprazole sodium hydrate', 'EC 600-331-6', '5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', 'NSC 759257', 'NCGC00095188-01', 'Pantoprazol (INN-Spanish)', 'Pantoprazolum (INN-Latin)', '6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', 'PANTOPRAZOLE (MART.)', 'PANTOPRAZOLE [MART.]', '1H-BENZIMIDAZOLE, 5-(DIFLUOROMETHOXY)-2-(((3,4-DIMETHOXY-2-PYRIDYL)METHYL)SULFINYL)-', '2-(((3,4-Dimethoxy-2-pyridinyl)methyl)-sulfinyl)-5-methyl-1H-1,3-benzimidazole', '2-(((3,4-DIMETHOXYPYRIDIN-2-YL)METHYL)SULFINYL)-5-DIFLUOROMETHOXY-1H-BENZIMIDAZOLE', '5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-1h-benzimidazole', '6-(DIFLUOROMETHOXY)-2-(((3,4-DIMETHOXY-2-PYRIDINYL)METHYL)SULFINYL)-1H-BENZIMIDAZOLE', '6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole', 'CAS-102625-70-7', 'Pantoprazole (USAN/INN)', 'Pantoprazole [USAN:INN:BAN]', '5-(difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]benzimidazole', '(R)-Pantoprazole', 'SKF96022', 'Pantoprazole (Protonix)', '164579-32-2', 'PANTOPRAZOLE [MI]', '5-(Difluoromethoxy)-2-', 'PANTOPRAZOLE [INN]', 'PANTOPRAZOLE [HSDB]', 'PANTOPRAZOLE [USAN]', 'PANTOPRAZOLE [VANDF]', 'SCHEMBL29465', 'BSPBio_002320', 'MLS003882559', 'BIDD:GT0003', 'PANTOPRAZOLE [WHO-DD]', 'SPECTRUM1505818', 'GTPL7260', 'PANTOPRAZOLE [EMA EPAR]', 'A02BC02', 'HMS1922H20', 'HMS2090H03', 'HMS2093F14', 'Pharmakon1600-01505818', 'BCP20279', 'BCP21400', 'Tox21_111477', 'AC-679', 'BDBM50241342', 'MFCD00870182', 'NSC759257', 's2105', 'AKOS015894910', 'AKOS034831879', 'Tox21_111477_1', 'CCG-213558', 'CCG-268437', 'CS-3161', 'DB00213', 'SB17368', '5-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', 'NCGC00095188-02', 'NCGC00095188-03', 'NCGC00095188-04', 'NCGC00095188-05', 'NCGC00389443-01', 'BS-14224', 'HY-17507', 'SMR002533625', 'SBI-0206873.P001', 'FT-0602547', 'NS00000297', 'P2262', 'D05353', 'AB01275513-01', 'AB01275513_02', 'A800593', 'A901011', 'EN300-19767202', 'Q286846', 'SR-01000763715', 'J-000744', 'SR-01000763715-3', '5-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)', 'BRD-A22380646-001-01-5', 'BRD-A22380646-001-02-3', '(R)-(+)-Pantoprazole;(+)-(R)-Pantoprazole;Pantoprazole Isomer(R) Impurity', '5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', '5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-Difluoromethoxy-2-(3,4-dimethoxy-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '5-Difluoromethoxy-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', '6-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '6-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole', '(R)-(+)-Pantoprazole;R-enantiomer of Pantoprazole;(R)-Pantoprazole;5-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole ;5-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole. - See more at: https://www.clearsynth.com/en/CST38666.html#sthash.yGNPTXpx.dpuf', '(R)-6-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '(S)-6-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'Pantoprazole (sodium hydrate)', 'pantoprazole', 'Pantoprazole (sodium hydrate)', '164579-32-2']	383.075133	0.90593	both	mcedrug	pluskal_fda_drugs_5005_L11_id
SFLSHLFXELFNJZ-UHFFFAOYSA-N	SFLSHLFXELFNJZ	NCC(O)c1cc(O)c(O)cc1	NCC(O)c1cc(O)c(O)cc1	138-65-8	['138-65-8', 'dl-Norepinephrine', '4-(2-amino-1-hydroxyethyl)benzene-1,2-diol', 'dl-Arterenol', 'dl-Noradrenaline', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-', '(+/-)-noradrenaline', 'NSC 294898', 'Norepinephrine, DL-', 'Levarterenol;L-Noradrenaline', '[3H]NE', 'K294OAI79V', 'CHEBI:33569', 'NSC294898', 'NSC-294898', 'Noradrenalin, dl-', '(+-)-Noradrenaline', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (.+/-.)-', 'EINECS 205-337-9', 'UNII-K294OAI79V', 'Noradrop', 'MFCD00025592', 'xi-Norepinephrine', 'Noradrenaline,(+)', '(+/-)-norepinephrine', '(.+-.)-Noradrenaline', '(.+/-.)-Arterenol', '(.+-.)-Norepinephrine', '(1)-4-(2-Amino-1-hydroxyethyl)pyrocatechol', 'DL-[7-3H]norepinephrine', '(.+/-.)-Noradrenaline', 'CHEMBL432', '(.+/-.)-Norepinephrine', 'WLN: Z1YQR CQ DQ', 'SCHEMBL2610', 'NORADRENALINE DL FORM', 'GTPL484', 'BDBM35234', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (+-)-', 'DTXSID20858964', 'NORADRENALINE, (+/-)-', 'BCP04227', 'NOREPINEPHRINE DL-FORM [MI]', '1, 4-(2-amino-1-hydroxyethyl)-', 'BENZYL ALCOHOL, alpha-(AMINOMETHYL)-3,4-DIHYDROXY-, (+-)-', 'PDSP1_001514', 'PDSP2_001498', 'AKOS000123495', 'AKOS022180874', 'CCG-204148', 'HR-0338', 'SDCCGSBI-0050041.P003', 'NCGC00185992-01', 'NCGC00185992-02', '1-(3,4-Dihydroxy)phenyl-2-aminoethanol', 'AC-10030', 'Benzyl alcohol,4-dihydroxy-, (.+-.)-', 'NS00078990', '4-(2-amino-1-hydroxy-ethyl)benzene-1,2-diol', 'EN300-245335', '1, 4-(2-amino-1-hydroxyethyl)-, (.+-.)-', '4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol #', 'L000933', 'SR-01000075279-3', '4-[(1rs)-2-amino-1-hydroxyethyl]-1,2-benzenediol', 'Q27087994', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (dl)-', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (RS)-', '1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYETHYL)-, (+/-)-', 'Benzyl alcohol, .alpha.-(aminomethyl)-3,4-dihydroxy-, (.+/-.)-', 'DL-Arterenol, dl-Norepinephrine, EINECS 205-337-9, (+/-)-Noradrenaline', '104655-07-4', '586-17-4', 'DL-Norepinephrine (hydrochloride)', '55-27-6', '138-65-8', 'DL-Norepinephrine (hydrochloride)', '55-27-6']	169.073893	-0.8896300000000004	positive	mcedrug	pluskal_fda_drugs_5005_L11_id
AFZFFLVORLEPPO-UVYJNCLZSA-N	AFZFFLVORLEPPO	CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1	cefditoren pivoxil	['cefditoren pivoxil', 'Spectracef', '117467-28-4', 'Meiact', 'CDTR-PI', 'Cefditoren pivaloyloxymethyl ester', 'Cefditorin', 'Cefditoren PI voxil', 'Cefditoren (pivoxil)', 'Cefditoren Pivoxil [JAN]', 'ME1207', 'CCRIS 7768', 'ME-1207', 'CEFDITORIN PIVOXIL', 'UNII-78THA212DH', '78THA212DH', 'Cefditoren Pivoxil HCl', 'CHEBI:560555', 'NSC-759098', 'DTXSID2048743', 'ME 1207', 'NSC 759098', '2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-((1Z)-2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-,2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-(3(Z),6-alpha,7-beta-(Z)))-', 'cefditoren-pivoxil', 'CEFDITOREN PIVOXIL (MART.)', 'CEFDITOREN PIVOXIL [MART.]', '(+)-(6R,7R)-7-(2-(2-AMINO-4-THIAZOLYL)GLYOXYLAMIDO)-3-((Z)-2-(4-METHYL-5-THIAZOLYL)VINYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE PIVALOYLOXY METHYL ESTER, 7(SUP 2)-(Z)-(O-METHYLOXIME)', '[(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '[(2,2-dimethylpropanoyl)oxy]methyl 7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid', '1448435-17-3', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7(((2Z)-(2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-((1Z)-2-(4-METHYL-5-THIAZOLYL)ETHENYL)-8-OXO-, (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER, (6R,7R)-', 'pivaloyloxymethyl (+)-(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Spectracef (TN)', 'NCGC00095175-01', '((2,2-dimethylpropanoyl)oxy)methyl (6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-((Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '((2,2-dimethylpropanoyl)oxy)methyl 7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-((Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl)-3,4-didehydrocepham-4-carboxylic acid', '(pivaloyloxy)methyl (6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((Z)-2-(4-methylthiazol-5-yl)vinyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'pivaloyloxymethyl (+)-(6R,7R)-7-(((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl)amino)-3-((Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'Meiact (TN)', 'MFCD00933166', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-(3(Z),6alpha,7beta(Z)))-', '7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-(2-(4-methylthiazol-5-yl)ethenyl)cephem-4-carboxylic acid pivaloyloxymethyl ester', 'SCHEMBL182876', 'CHEMBL454446', 'Cefditoren pivoxil [USAN:JAN]', 'DTXCID5028669', 'CEFDITOREN PIVOXIL [USAN]', 'Cefditoren pivoxil (JP17/USAN)', 'CEFDITOREN PIVOXIL [VANDF]', 'CEFDITOREN PIVOXIL [WHO-DD]', 'Tox21_113197', 'HY-17452A', 's1768', 'AKOS025311444', 'CCG-270254', 'CS-1949', 'CEFDITOREN PIVOXIL [ORANGE BOOK]', 'NCGC00095175-08', 'AS-12951', 'C2856', 'CAS-117467-28-4', 'CEFDITOREN PIVALOYLOXYMETHYL ESTER [MI]', 'D01628', 'AB01274730-01', 'AB01274730_02', 'BRD-K72167406-001-03-9', '(6R,7R)-(pivaloyloxy)methyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-((Z)-2-(4-methylthiazol-5-yl)vinyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '2,2-Dimethylpropanoyloxymethyl  (6R,7R)-7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetylamino)-3-((1Z)-2-(4-methylthiazol-5-yl)ethenyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-((1Z)-2-(4-methyl-5-thiazolyl)ethenyl)-8-oxo-,(2,2-dimethyl-1-oxopropoxy)methyl Ester,(6R,7R)-', 'cefditoren pivoxil', 'Cefditoren (Pivoxil)', '117467-28-4']	620.11816	1.753379999999999	both	mcedrug	pluskal_fda_drugs_5005_L11_id
ARAIBEBZBOPLMB-UFGQHTETSA-N	ARAIBEBZBOPLMB	CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N	zanamivir	['zanamivir', '139110-80-8', 'Relenza', '4-Guanidino-Neu5Ac2en', 'GANA', 'Zanamavir', 'GG167', 'GR-121167X', 'GG-167', 'GR 121167X', 'GANA (inhibitor)', '4-Guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid', 'UNII-L6O3XI777I', 'GG 167', 'L6O3XI777I', 'DTXSID0023749', 'CHEBI:50663', 'GR-121167', 'HSDB 7437', '5-Acetamido-2,6-anhydro-3,4,5-trideoxy-4-guanidino-D-glycero-D-galacto-non-2-enonic acid', 'Relenza (TN)', '(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', 'ZMR', 'CHEMBL222813', 'DTXCID503749', '139110-80-8 (free base)', 'MFCD00866966', '5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid', 'ZANAMIVIR (MART.)', 'ZANAMIVIR [MART.]', 'ZANAMIVIR (USP-RS)', 'ZANAMIVIR [USP-RS]', 'ZANAMIVIRHYDRATE', 'ZANAMIVIR (USP MONOGRAPH)', 'ZANAMIVIR [USP MONOGRAPH]', '(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', '(2R,3R,4S)-3-Acetamido-4-guanidino-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid', '(2r,3r,4s)-4-[(diaminomethylidene)amino]-3-acetamido-2-[(1r,2r)-1,2,3-trihydroxypropyl]-3,4-dihydro-2h-pyran-6-carboxylic acid', '5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid', 'D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-', 'CAS-139110-80-8', '4-Guanidino-NeueAc2en', '4 Guanidino Neu5Ac2en', '551942-41-7', 'zanamivirum', 'Dectova', 'Zanamivi', 'Zanamivir [USAN:INN:BAN]', '2qwe', 'NCGC00164561-01', '(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid', '(2R,3R,4S)-3-acetamido-4-guanidino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', 'D-GLYCERO-D-GALACTO-NON-2-ENONIC ACID, 5-(ACETYLAMINO)-4-((AMINOIMINOMETHYL)AMINO)-2,6-ANHYDRO-3,4,5-TRIDEOXY-', 'GR121167X', 'Zanamivir (Relenza)', 'Zanamivir (Relenza)?', '1a4g', 'Zanamivir (USP/INN)', '5-(Acetylamino)-4-', 'ZANAMIVIR [INN]', 'ZANAMIVIR [MI]', 'ZANAMIVIR [HSDB]', 'ZANAMIVIR [USAN]', 'ZANAMIVIR [VANDF]', 'SCHEMBL9501', 'ZANAMIVIR [WHO-DD]', 'GNA', 'BIDD:GT0349', 'BDBM4934', 'ZANAMIVIR [ORANGE BOOK]', 'Zanamivir, >=98% (HPLC)', 'GTPL12307', '4 Guanidino 2 Deoxy 2,3 Didehydro N Acetylneuraminic Acid', '4-guanidino-2-deoxy-2,3-didehydro-N-acetylneuraminic acid', 'J05AH01', 'Acid, 4-Guanidino-2-Deoxy-2,3-Didehydro-N-Acetylneuraminic', '2,3-didehydro-2,4-dideoxy-4-guanidinyl-N-acetylneuraminic acid', '4-guanidino-2,4-dideoxy-2,3-didehydro-N-acetylneuraminic acid', 'Tox21_112190', '2,3-didehydro-2,4-dideoxy-4-guanidino-N-acetyl-D-neuraminic acid', 'BDBM50330326', 's3007', 'AKOS015841013', 'AKOS015994539', 'Tox21_112190_1', 'BS-1017', 'CCG-267828', 'CS-0631', 'DB00558', '5-acetylamino-2,6-anhydro-4-guanidino-3,4,5-trideoxy-D-galacto-non-enoic acid', '5-acetylamino-4-guanidino-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', 'NCGC00164561-02', 'NCGC00164561-08', 'NCGC00164561-11', '(2R,3R,4S)-3-acetamido-4-((diaminomethylene)amino)-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid', '5-(acetylamino)-4-{[amino(imino)methyl]amino}-2,6-anhydro-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid', 'HY-13210', 'NS00003906', 'Z0023', 'C08095', 'C72554', 'D00902', 'AB01566897_01', 'A807485', 'EN300-26991905', 'Q146075', 'Q-201942', 'Zanamivir, United States Pharmacopeia (USP) Reference Standard', 'Zanamivir for assay, EuropePharmacopoeia (EP) Reference Standard', '2,3-Didehydro-2,4-dideoxy-4-guanidine-N-acetyl-acetyl-D-neuraminic acid', '5-acetamido-4-guanidino-2,3,4,5-tetradeoxy-D-glycero-D-galacto-non-2-enopyranosonic acid', '5-Acetamino-2,6-anhydro-4-guanidino-3,4,5-trideoxy-D-galcto-non-enoic acid', 'Zanamivir for system suitability, European Pharmacopoeia (EP) Reference Standard', '(2R,3R,4S)-3-(ACETYLAMINO)-4-{[AMINO(IMINO)METHYL]AMINO}-2-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-3,4-DIHYDRO-2H-PYRAN-6-CARBOXYLIC ACID', '(2R,3R,4S)-4-[(diaminomethylidene)amino]-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid hydrate', '(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', '(4S,5R,6R)-5-acetamido-4-(diaminomethyleneamino)-6-((1R,2R)-1,2,3-trihydroxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-acetylamino-4-guanidino-6-((1R,2R)-1,2,3-trihydroxy-propy)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-acetylamino-4-guanidino-6-((1R,2R)-1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-Acetylamino-4-guanidino-6-((R)-1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '(4S,5R,6R)-5-Acetylamino-4-guanidino-6-(1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '4-diaminomethylamino-3-methylcarboxamido-2-(1,2,3-trihydroxypropyl)-(3R)-3,4-dihydro-2H-6-pyrancarboxylic acid(Zanamivir)', '5-Acetylamino-4-guanidino-6-(1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '5-Acetylamino-4-guanidino-6-(1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid(zanamivir)', '5-Formylamino-4-guanidino-6-(1,2,3-trihydroxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', 'D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-4-(aminoiminomethyl)amino)-2,6-anhydro-3,4,5-trideoxy-', 'zanamivir', 'Zanamivir', '139110-80-8']	332.133199	-3.785499999999996	positive	mcedrug	pluskal_fda_drugs_5005_L11_id
ICKFFNBDFNZJSX-UHFFFAOYSA-N	ICKFFNBDFNZJSX	CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1	CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1	Chloropyramine	"['Chloropyramine', 'Halopyramine', 'Chlorpyramine', '59-32-5', 'Anaphylline', 'Chlorneoantergan', 'Suprastin', 'Avapena', 'Synopen', 'Synpen', 'Chloropyribenzamine', 'Chlorpyraminum', 'Allergan S', 'Synopen R', 'Chloroneoantergan', 'NSC 241038', 'Chloropyramine [INN:BAN:DCF]', ""N-(p-Chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine"", 'NSC-241038', '2K3L8O9SOV', ""N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine"", '2-((p-Chlorobenzyl)(2-(dimethylamino)ethyl)amino)pyridine', ""Ethylenediamine, N-(p-chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)-"", '2-((p-Chlorobenzyl)(2-dimethylaminoethyl)amino)pyridine', 'Chloropyramine (INN)', 'Pyridine, 2-((p-chlorobenzyl)(2-(dimethylamino)ethyl)amino)-', ""1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-"", ""1,2-Ethanediamine, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-"", 'CHLOROPYRAMINE [INN]', 'p-Chlorbenzyl-.alpha.-pyridyl-dimethyl-aethylendiamin', '2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]amino]pyridine', 'Chloropyraminum', 'Cloropiramina', 'N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine', 'Chloropyraminum [INN-Latin]', 'Cloropiramina [INN-Spanish]', 'NCGC00016672-01', 'NCGC00016672-04', 'EINECS 200-421-1', 'CAS-6170-42-9', 'UNII-2K3L8O9SOV', 'BRN 0257085', 'Pyridine, 2-[(p-chlorobenzyl)[2-(dimethylamino)ethyl]amino]-', 'p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]', ""N-((4-CHLOROPHENYL)METHYL)-N',N'-DIMETHYL-N-2-PYRIDINYL-1,2-ETHANEDIAMINE"", 'Prestwick0_000807', 'Prestwick1_000807', 'Prestwick2_000807', 'Prestwick3_000807', 'CHLOROPYRAMINE [MI]', 'SCHEMBL30021', 'BSPBio_000673', 'p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin', 'SPBio_002594', 'BPBio1_000741', 'CHLOROPYRAMINE [WHO-DD]', 'CHEMBL1194287', 'CHEBI:94767', 'DTXSID50207729', 'ICKFFNBDFNZJSX-UHFFFAOYSA-N', '1H-Indole, 2-(2-bromophenyl)-', 'NSC241038', 'AKOS024323312', ""N-(4-Chlorobenzyl)-N',N'-dimethyl-N-(pyridin-2-yl)ethane-1,2-diamine"", 'WLN: T6NJ BN2N1&1&1R DG', 'DB08800', 'NCGC00016672-02', 'NCGC00016672-07', 'SBI-0207051.P001', 'HY-119995', 'CS-0078886', 'NS00034133', 'D07195', 'Q729863', '2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]pyridine', 'BRD-K83257731-003-03-7', 'BRD-K83257731-003-14-4', ""1, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-"", ""N,N-Dimethyl-N'-(p-chlorobenzyl)-N'-(2-pyridyl)ethylenediamine"", ""N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-(2-pyridinyl)ethane-1,2-diamine"", 'Chloropyramine hydrochloride', '6170-42-9', 'Chloropyramine', 'Chloropyramine hydrochloride', '6170-42-9']"	289.134575	2.8678800000000013	positive	mcedrug	pluskal_fda_drugs_5005_L11_id
UHDGCWIWMRVCDJ-CCXZUQQUSA-N	UHDGCWIWMRVCDJ	Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	cytarabine	['cytarabine', '147-94-4', 'Ara-C', 'Cytosine arabinoside', 'Aracytidine', 'Arabinocytidine', 'Cytarabinoside', 'Spongocytidine', 'Aracytin', 'Cytosar-U', 'Depocyt', 'Alexan', 'Udicil', 'Arabinofuranosylcytosine', 'Arabitin', 'Aracytine', 'Cytarabina', 'Tarabine', 'Arafcyt', 'Erpalfa', '1-beta-D-Arabinofuranosylcytosine', 'arabinocytosine', 'Cytarabinum', 'DepoCyte', 'Arabinosylcytosine', 'Cytarabin', 'Cytosar', 'Cytosine beta-D-arabinofuranoside', 'Cytosinearabinoside', 'Citarabina', 'Depocyt (liposomal)', 'beta-D-Arabinosylcytosine', 'Cytosine arabinofuranoside', 'Cytosine beta-D-arabinoside', '4-Amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Cytarabinum [INN-Latin]', 'Arabinoside C', '1beta-D-Arabinosylcytosine', 'Citarabina [INN-Spanish]', 'Cytosine-1-beta-D-arabinofuranoside', 'AraC', 'Cytosine arabinose', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone', '1beta-Arabinofuranasylcytosine', 'Iretin', 'Cytosine 1-beta-D-arabinofuranoside', '1beta-D-Arabinofuranosylcytosine', '1-beta-D-Arabinofaranosylcytosine', 'beta-Arabinosylcytosine', 'Ara-Cytidine', 'U 19920A', 'Beta-cytosine arabinoside', 'Cytosine-beta-arabinoside', 'Cytosine-beta-D-arabinofuranoside', 'cytarabine liposome', '1-Arabinofuranosylcytosine', 'CHX 3311', 'CCRIS 913', 'U-19,920', '4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one', 'Arabinofuranosyl Cytidine', 'Cytosine, 1-beta-D-arabinosyl-', '1-beta-D-Arabinosylcytosine', 'HSDB 3049', '1-beta-D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone', 'EINECS 205-705-9', '1-(arabinofuranosyl)cytosine', 'Cyclocide', 'Cytosine, 1-beta-D-arabinofuranosyl-', 'NSC 287459', 'UNII-04079A1RDZ', '1-beta-arabinofuranosylcytosine', 'U-19920', 'Cytosine |A-D-Arabinofuranoside', 'DTXSID3022877', 'CHEBI:28680', 'AI3-52329', '(beta-D-Arabinofuranosyl)cytosine', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin', '04079A1RDZ', '2(1H)-Pyrimidinone, 4-amino-1-beta-D-arabinofuranosyl-', 'MFCD00066487', 'CHEMBL803', 'NSC-287459', 'MK 8242', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinon', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', 'C9H13N3O5', 'DTXCID702877', '2(1H)-Pyrimidinone, 4-amino-1-.beta.-D-arabinofuranosyl-', 'AR3', 'Cytonal', 'NCI-C04728', 'VYXEOS COMPONENT CYTARABINE', '1-beta-D-arabinofuranosyl-cytosine', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidine', 'AC-1075', 'beta-Ara C', 'Cytarabine [USAN:USP:INN:BAN:JAN]', 'NCGC00093356-03', '2(1H)-Pyrimidinone, 4-amino-1-y-D-arabinofuranosyl- [CAS]', 'Cytarbel', '(Arabinofuranosyl)cytosine', 'Cytarabinum (INN-Latin)', 'Citarabina (INN-Spanish)', 'CYTARABINE (MART.)', 'CYTARABINE [MART.]', 'CYTARABINE (USP-RS)', 'CYTARABINE [USP-RS]', 'Citozar', 'ara-Cytosine', 'Cytosine arabinoside (VAN)', 'Tarabine PFS', 'CYTARABINE (EP MONOGRAPH)', 'CYTARABINE (USP IMPURITY)', 'CYTARABINE [EP MONOGRAPH]', 'CYTARABINE [USP IMPURITY]', 'Cytosine-1-beta-arabinofuranoside', 'CYTARABINE (USP MONOGRAPH)', 'CYTARABINE [USP MONOGRAPH]', 'Ara-cell', 'Cytarabine (USAN:USP:INN:BAN:JAN)', 'cytarabine liposome injection', 'Arabinosyl Cytosine', 'Cytosine, beta-D-arabinoside', 'CAS-147-94-4', 'SMR000449317', 'Depocyt (TN)', 'Arabinoside, Cytosine', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Cytosine b-D-arabinofuranoside', 'Cytartbine', 'Arabine', '1-.beta.-D-Arabinofuranosylcytosine', 'Cytarabine; 4-amino-1-beta-d-arabinofuranosylpyrimidin-2(1H)-one', 'SR-01000075773', 'NSC287459', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinon [Czech]', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin [Czech]', '1-(beta-d-arabinofuranosyl)cytosine', '1-.beta.-D-arabinofuranosyl-cytosine', '4-Amino-1-b-D-arabinofuranosyl-2-(1H)-pyrimidinone', 'U-19920 A', 'cytarabine ocphosphate', '1-beta-D-Arabinofuranosylcytosine, Cytosine Arabinoside', 'beta -arabinosylcytosine', 'CYTARABINE [MI]', 'U 19920', 'CYTARABINE [INN]', 'CYTARABINE [JAN]', 'CYTARABINE [HSDB]', 'CYTARABINE [USAN]', 'beta -cytosine arabinoside', 'beta -D-arabinosylcytosine', 'Cytosine-beta -arabinoside', 'CYTARABINE [VANDF]', 'SCHEMBL3140', '1beta -D-Arabinosylcytosine', 'CYTARABINE [WHO-DD]', 'CYTARABINE [WHO-IP]', 'BIDD:PXR0139', 'Lopac0_000316', 'MLS000758310', 'MLS001066340', 'MLS001424023', '1-beta-D-Arabinosyl-Cytosine', 'BIDD:GT0371', 'CYTARABINE [EMA EPAR]', 'Cytosine, beta -D-arabinoside', '1beta -Arabinofuranasylcytosine', 'Cytarabine (JP17/USP/INN)', 'GTPL4827', '1-ss-D-Arabinofuranosylcytosine', '2(1H)-Pyrimidinone, 4-amino-1beta-D-arabinofuranosyl-', 'CYTARABINE [ORANGE BOOK]', 'SCHEMBL22591193', 'SCHEMBL23152019', '1beta -D-Arabinofuranosylcytosine', 'BETA-CYTOSINE, ARABINOSIDE', 'L01BC01', 'Cytosine, 1-beta -D-arabinosyl-', '1-beta -d-arabinofuranosylcytosine', '1-beta-D-arabinofuranosyl cytosine', 'Cytosine-beta -D-arabinofuranoside', 'HMS2051K19', 'HMS2090A18', 'HMS2230M16', 'HMS3713N12', '1-beta -D-Arabinofaranosylcytosine', 'CYTARABINE LIPOSOME [VANDF]', 'CYTARABINUM [WHO-IP LATIN]', 'BCP02876', 'Tox21_111203', 'Tox21_301971', 'BDBM50087289', 'CCG-51297', 's1648', 'AKOS007930145', 'AKOS015896896', 'AM84428', 'Cytosine, 1-beta -D-arabinofuranosyl-', 'DB00987', 'KS-5063', 'NC00070', 'SDCCGSBI-0050304.P002', 'NCGC00093356-04', 'NCGC00093356-05', 'NCGC00093356-06', 'NCGC00093356-19', 'NCGC00142483-02', 'NCGC00255381-01', '1(BETA-D-ARABINOFURANOSYL)CYTOSINE', 'BA164339', 'HY-13605', 'SRI-10828-19', 'SRI-10828-20', 'SRI-10828_24', 'WR-28453', 'SL-000002', 'U 19,920A', 'C2035', 'NS00005949', 'SW197450-5', 'C02961', 'D00168', 'EN300-118320', '1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C', 'A808710', 'Q180983', 'SR-01000721860', 'J-520199', 'J-700005', 'J-700166', 'SR-01000075773-3', 'SR-01000075773-5', 'SR-01000721860-6', 'U 19,920', '1-beta -D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone', '2(1H)-Pyrimidinone, 4-amino-1- -D-arabinofuranosyl', 'BRD-K33106058-001-07-7', 'BRD-K33106058-003-20-6', '1-BETA-D-ARABINOSYL-4-AMINO-2(1H)PYRIMIDINONE', '2(1H)-Pyrimidinone, 4-amino-1beta -D-arabinofuranosyl-', 'Cytosine -D-arabinofuranoside;Cytosine Arabinoside;Ara-C', 'Z1511499171', '2(1H)-Pyrimidinone, 4-amino-1-beta -D-arabinofuranosyl-', 'Cytarabine, European Pharmacopoeia (EP) Reference Standard', 'Cytarabine, United States Pharmacopeia (USP) Reference Standard', 'Cytosine beta-D-arabinofuranoside, crystalline, >=90% (HPLC)', 'Cytosine beta-D-arabinofuranoside, Vetec(TM) reagent grade, 90%', 'Cytarabine, Pharmaceutical Secondary Standard; Certified Reference Material', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'Cytosine -D-arabinofuranoside hydrochloride;Cytosine Arabinoside hydrochloride;Ara-C hydrochloride', 'Cytarabine (hydrochloride)', '69-74-9', 'cytarabine', 'Cytarabine (hydrochloride)', '69-74-9']	243.085521	-2.0437199999999995	both	mcedrug	pluskal_fda_drugs_5005_L11_id
FBVFZWUMDDXLLG-HDICACEKSA-N	FBVFZWUMDDXLLG	O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1	O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1	Perospirone	['Perospirone', '150915-41-6', 'Lullan', 'Perospirone [INN]', '(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione', 'N303OK87DT', 'cis-N-(4-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)butyl)-1,2-cyclohexanedicarboximide', 'Perospirine', '(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione', '1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-, (3aR,7aS)-rel-', 'SM-9018 (free base)', 'NCGC00164567-01', 'UNII-N303OK87DT', 'Lullan (Japan)', 'PEROSPIRONE [MI]', 'PEROSPIRONE [WHO-DD]', 'SCHEMBL120579', 'GTPL7556', 'CHEMBL1472975', 'DTXSID2048163', 'CHEBI:94777', 'HY-B0731A', 'HMS3715H10', 's5185', 'AKOS025311209', 'CCG-221234', 'DB08922', 'MRF-0000147', 'AS-14845', 'CS-0019906', 'NS00071002', 'G12739', 'AB00698486-07', 'A809087', 'J-008757', 'Q6590349', 'cis-N-[4-[4-(1,2-benzisothiazole-3-yl)-1-piperazinyl]butyl]cyclohexane-1,2-dicarboximide', '(3aR,7aS)-2-(4-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)butyl)hexahydro-1H-isoindole-1,3(2H)-dione', '(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;Perospirone', '(3aS,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione', '1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-, cis-', 'Perospirone', 'Perospirone', '150915-41-6']	426.208947	2.5646700000000013	positive	mcedrug	pluskal_fda_drugs_5005_L11_id
WVTKBKWTSCPRNU-KYJUHHDHSA-N	WVTKBKWTSCPRNU	COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c(c3)Oc3c(OC)c(OC)cc4c3C(C2)N(C)CC4)CCN1C	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(c3)Oc3c(OC)c(OC)cc4c3[C@H](C2)N(C)CC4)CCN1C	tetrandrine	"['tetrandrine', '518-34-3', 'D-Tetrandrine', '(+)-Tetrandrine', 'Tetrandrin', 'Fanchinine', 'Sinomenine A', '(S,S)-Tetrandrine', 'hanjisong', 'DL-Tetrandine', 'NSC-77037', 'Hanfangchin A', 'NSC 77037', '(+-)-Tetrandine', '(S,S)-(+)-Tetrandrine', 'CHEBI:49', '23495-89-8', '(+/-)-Tetrandrine', 'NSC77037', 'NSC91771', 'Tetrandrine, (+/-)-', 'VS4W77H3SD', 'dl-Tetrandrine', 'MLS002153946', '29EX23D5AJ', 'NSC-91771', '(11S,31S)-16,36,37,54-tetramethoxy-12,32-dimethyl-11,12,13,14,31,32,33,34-octahydro-2,6-dioxa-1(7,1),3(8,1)-diisoquinolina-5(1,3),7(1,4)-dibenzenacyclooctaphane', ""(1beta)-6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman"", 'SMR000445630', ""Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1beta)-"", '(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene', ""(1.beta.)-6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman"", 'd-Tetrandr', 'CCRIS 2705', 'S-(+)-Tetrandrine', 'tetramethoxy(dimethyl)[?]', 'Tetrandrine(Fanchinine)', 'NSC-77037;d-Tetrandrine', 'S,S-(+)-Tetrandrine', 'SR-01000779899', 'TETRANDRINE, (DL)', 'BRN 0877811', 'UNII-29EX23D5AJ', 'Tetrandine', 'DL-Tetandrine', 'MFCD08689909', 'Tetrandrine,(S)', 'NSC 91771', 'FANCHININ', '(+/-)-Tetrandine', 'Spectrum_000315', '(.+-.)-Tetrandrine', 'SpecPlus_000661', 'TETRANDRINE, D-', 'Tetrandrine (Fanchinine)', 'TETRANDRINE [MI]', 'Prestwick0_000670', 'Prestwick1_000670', 'Prestwick2_000670', 'Prestwick3_000670', 'Spectrum2_000025', 'Spectrum3_000659', 'Spectrum4_000619', 'Spectrum5_001366', 'TETRANDRINE [INCI]', 'UNII-VS4W77H3SD', 'CBiol_001914', 'SCHEMBL20119', 'BSPBio_000739', 'BSPBio_001479', 'BSPBio_002297', 'KBioGR_000199', 'KBioGR_001178', 'KBioSS_000199', 'KBioSS_000795', 'TETRANDRINE [WHO-DD]', 'TETRANDRINE, (+)-', '2-27-00-00889 (Beilstein Handbook Reference)', 'MLS000728516', 'DivK1c_006757', 'SPECTRUM1504185', 'SPBio_000089', 'SPBio_002660', 'AMY507', 'BPBio1_000813', 'CHEMBL176045', 'GTPL11859', 'KBio1_001701', 'KBio2_000199', 'KBio2_000795', 'KBio2_002767', 'KBio2_003363', 'KBio2_005335', 'KBio2_005931', 'KBio3_000397', 'KBio3_000398', 'KBio3_001517', 'BRD8237', 'DTXSID10178062', 'DTXSID70881383', 'WVTKBKWTSCPRNU-KYJUHHDHSA-N', 'Bio1_000200', 'Bio1_000689', 'Bio1_001178', 'Bio2_000199', 'Bio2_000679', 'HMS1361J21', 'HMS1570E21', 'HMS1791J21', 'HMS1989J21', 'HMS2097E21', 'HMS2232C06', 'HMS3402J21', 'BRD-8237', 'BDBM50478473', 'CA-260', 'CCG-38342', 'HSCI1_000014', 'AKOS004119881', 'AC-7987', 'DB14066', 'FF-0019', 'SDCCGMLS-0066758.P001', 'IDI1_033949', 'NCGC00017376-02', 'NCGC00017376-03', 'NCGC00017376-04', 'NCGC00017376-05', 'NCGC00017376-06', 'NCGC00017376-10', 'NCGC00017376-12', 'NCGC00142549-01', 'NCGC00142549-02', 'NCGC00142549-03', 'NCGC00142549-04', 'NCGC00182717-01', 'AS-15343', 'HY-13764', 'NCI60_041696', 'NCI60_042029', 'BCP0726000284', 'AB00513883', 'CS-0007782', 'NS00071807', 'S2403', 'T3321', 'C09654', 'A934539', 'Q-100580', 'Q7706612', 'SR-01000779899-5', 'SR-01000779899-6', 'SR-01000779899-7', 'SR-01000779899-9', 'Tetrandrine, analytical standard, for drug analysis', 'BRD-K08078237-001-07-3', 'BRD-K08078237-001-13-1', 'Tetrandrine, European Pharmacopoeia (EP) Reference Standard', ""Berbaman,6',7,12-tetramethoxy-2,2'-dimethyl-, (1.beta.)-"", ""6,6',7,12-TETRAMETHOXY-2,2'-DIMETHYL-1-BETA-BERBAMAN"", ""Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1-beta)-"", ""Berbaman,6',7,12-trtramethoxy-2,2'-dimethyl-, (1.beta.)-(PM)-"", ""(1BETA,1'XI)-6,6',7,12-TETRAMETHOXY-2,2'-DIMETHYLBERBAMAN"", ""Berbaman, 6,6',7,12-trtramethoxy-2,2'-dimethyl-, (1beta)-(+-)-"", ""Berbaman, 6,6',7,12-trtramethoxy-2,2'-dimethyl-, (1beta)-(PM)-"", ""BERBAMAN, 6,6',7,12-TETRAMETHOXY-2,2'-DIMETHYL-, (1.BETA.)-(+/-)-"", '(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyc lo[22.6.2.2<3,6>.1<8,12>.1<14,18>.0<22,36>.0<27,31>]hexatriaconta-3(33),4,6(34 ),8(35),9,11,18(36),19,21,24,26,31-dodecaene', ""16H-1,24:6,9-DIETHENO-11,15-METHENO-2H-PYRIDO(2',3':17,18)(1,11)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE, 3,4,4A,5,16A,17,18,19-OCTAHYDRO-12,21,22,26-TETRAMETHOXY-4,17-DIMETHYL-, (4AR,16AR)-REL-"", ""16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-, (4aS,16aS)-"", '916770-74-6', 'tetrandrine', 'Tetrandrine', '518-34-3']"	622.304287	3.134860000000001	positive	mcedrug	pluskal_fda_drugs_5005_L12_id
VXMOONUMYLCFJD-DHLKQENFSA-N	VXMOONUMYLCFJD	COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1	barnidipine	"['barnidipine', '104713-75-9', 'Mepirodipine', 'Vasexten', 'Barnidipine [INN]', '(S)-3-((S)-1-Benzylpyrrolidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'YM 09730', '2VBY96ASWJ', 'Barnidipine (INN)', '104713-75-9 (free base)', ""(+)-(3'S,4S)-1-Benzyl-3-pyrrolidinyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate"", 'Libradin', 'Barnidipino', 'Barnidipinum', 'C27H29N3O6', 'UNII-2VBY96ASWJ', 'Barnidipinum [INN-Latin]', 'Barnidipino [INN-Spanish]', 'Vasexten (TN)', 'BARNIDIPINE [MI]', 'SCHEMBL49302', 'BARNIDIPINE [WHO-DD]', 'CHEMBL2103761', 'CHEMBL2110040', 'YM-09730-5(Free base)', 'CHEBI:135793', 'VXMOONUMYLCFJD-DHLKQENFSA-N', 'BCP07244', 'BDBM50088384', 'AKOS025311247', 'DB09227', 'HY-107322A', '5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'TS-09682', 'CS-0062940', 'NS00073183', 'S0870', 'D07494', 'Q925327', 'Barnidipine (hydrochloride)', '104757-53-1', 'barnidipine', 'Barnidipine (hydrochloride)', '104757-53-1']"	491.205636	3.3302700000000014	both	mcedrug	pluskal_fda_drugs_5005_L12_id
SFLSHLFXELFNJZ-QMMMGPOBSA-N	SFLSHLFXELFNJZ	NCC(O)c1cc(O)c(O)cc1	NC[C@H](O)c1cc(O)c(O)cc1	norepinephrine	['norepinephrine', 'noradrenaline', 'L-Noradrenaline', '51-41-2', 'Levarterenol', 'Arterenol', '(R)-Noradrenaline', 'Levophed', '(-)-Norepinephrine', 'L-Norepinephrine', '(-)-NORADRENALINE', '(R)-Norepinephrine', 'Aktamin', 'Levonor', 'L-arterenol', 'Levonoradrenaline', '4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol', '(-)-Arterenol', 'Levonorepinephrine', 'Adrenor', 'Sympathin E', '(R)-(-)-Norepinephrine', 'Norepirenamine', 'Noradrenalin', 'Nor-Epirenan', 'norepinephrinum', 'Levoarterenol', 'Noradrenalinum', 'Norartrinal', '(R)-4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol', 'Levarterenolo', 'Noradrenalina', 'Noreinefrina', 'Nor adrenalin', 'D-(-)-Noradrenaline', 'L-3,4-dihydroxyphenylethanolamine', 'norepinefrina', '(-)-alpha-(Aminomethyl)protocatechuyl alcohol', 'l-1-(3,4-Dihydroxyphenyl)-2-aminoethanol', 'l-2-Amino-1-(3,4-dihydroxyphenyl)ethanol', '(-)-(R)-Norepinephrine', 'Noreinefrina [INN-Spanish]', 'Nor adrenalin (TN)', 'Norepinephrinum [INN-Latin]', 'L-alpha-(aminomethyl)-3,4-dihydroxybenzyl alcohol', '4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-', 'Nor-adrenaline', 'UNII-X4W3ENH1CV', 'EINECS 200-096-6', '1,2-Benzenediol, 4-[(1R)-2-amino-1-hydroxyethyl]-', 'NSC-757246', 'BRN 4231961', 'DTXSID5023378', 'Norepinephrine (INN)', 'HSDB 7772', 'Benzyl alcohol, alpha-(aminomethyl)-3,4-dihydroxy-, (-)-', 'X4W3ENH1CV', 'CHEMBL1437', '51-41-2 (free base)', 'DTXCID203378', 'CHEBI:18357', '4-[(1R)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol', '1,2-Benzenediol, 4-((R)-2-amino-1-hydroxyethyl)-', 'NSC 757246', 'Levarterenolo [DCIT]', 'Noradrenalina [Italian]', 'Noradrenalin, l-', 'Noreinefrina (INN-Spanish)', 'NOREPINEPHRINE [INN]', 'Norepinephrinum (INN-Latin)', 'NORADRENALINE (MART.)', 'NORADRENALINE [MART.]', 'd-Arterenol', '(1R)-2-AMINO-1-(3,4-DIHYDROXYPHENYL)ETHANOL', '1,2-Benzenediol, 4-((1R)-2-amino-1-hydroxyethyl)-', '(+)-Noradrenaline', 'NOREPINEPHRINE (USP IMPURITY)', 'NOREPINEPHRINE [USP IMPURITY]', '1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYETHYL)-, (R)-(R-(R*,R*))-2,3-DIHYDROXYBUTANEDIOATE', 'ADRENALINE IMPURITY B (EP IMPURITY)', 'ADRENALINE IMPURITY B [EP IMPURITY]', 'Noradrenaline (JP15)', 'ADRENALINE TARTRATE IMPURITY B (EP IMPURITY)', 'ADRENALINE TARTRATE IMPURITY B [EP IMPURITY]', '(-)-Arterenol free base', 'Norepinephrine Noradrenalin', 'noradranalinum', 'noradrAnaline', 'Noradrenline', 'R-norepinephrine', '1-Noradrenaline', 'DermX', 'MFCD00025592', 'Norepinephrine [INN:BAN:JAN]', 'E5E', '(R)-4-(2-Amino-1-hydroxyethyl)benzene-1,2-diol', '(-)-Noradrec', '(?)-Norepinephrine', 'Norepinephrine1530', 'Spectrum_001009', 'Noradrenaline (JP17)', 'Spectrum2_001064', 'Spectrum3_000520', 'Spectrum4_000078', 'Spectrum5_001068', 'bmse000404', '1,2-Benzenediol,4-(2-amino-1-hydroxyethyl)-', 'NORADRENALINE [JAN]', 'NOREPINEPHRINE [MI]', 'SCHEMBL2609', 'BSPBio_002079', 'GTPL505', 'KBioGR_000635', 'KBioSS_001489', 'NOREPINEPHRINE [HSDB]', '4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol', 'MLS006010883', 'DivK1c_000230', 'NOREPINEPHRINE [VANDF]', 'SPECTRUM1500436', 'SPBio_001048', 'Levarterenol;Levophed;Arterenol', 'SGCUT00123', 'NOREPINEPHRINE [WHO-DD]', 'HMS500L12', 'KBio1_000230', 'KBio2_001489', 'KBio2_004057', 'KBio2_006625', 'KBio3_001579', 'C01CA03', 'D53D5E3A-2360-4CA9-8031-6C2CD4062FD5', 'NINDS_000230', '1-3,4-Dihydroxyphenylethanolamine', 'HMS1920B08', 'HMS2089E18', 'HMS2091J08', 'HMS3887I07', 'Pharmakon1600-01500436', 'to_000024', 'Tox21_301944', 'BDBM50029051', 'CCG-40104', 'NSC757246', 'PDSP1_001111', 'PDSP2_001095', 's9507', 'AKOS006345192', 'AKOS015854572', 'DB00368', 'SDCCGSBI-0050082.P004', 'CAS-51-41-2', 'IDI1_000230', 'NCGC00159406-03', 'NCGC00159406-04', 'NCGC00159406-05', 'NCGC00159406-06', 'NCGC00159406-07', 'NCGC00159406-08', 'NCGC00159406-09', 'NCGC00159406-10', 'NCGC00159406-11', 'NCGC00159406-17', 'NCGC00255328-01', 'AS-56654', 'HY-13715', 'SMR000058585', '(-)-Norepinephrine, >=98%, crystalline', '(R)-4-(2-Amino-1-hydroxyethyl)catechol', 'SBI-0050082.P003', '1-1-(3,4-Dihydroxyphenyl)-2-aminoethanol', '1-2-Amino-1-(3,4-dihydroxyphenyl)ethanol', 'CS-0007744', 'NS00008449', '(-)-alpha-(Aminomethyl)protocatechu-yl alcohol', 'A12589', 'C00547', 'D00076', 'EN300-378087', 'AB00052424-06', 'AB00052424_07', 'AB00052424_08', '1-alpha-(Aminomethyl)-3,4-dihydroxybenzyl alcohol', 'Q186242', 'W-105896', '(-)-.ALPHA.-(AMINOMETHYL)-3,4-DIHYDROXYBENZYL ALCOHOL', '1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (R)-(-)-', 'Benzyl alcohol, .alpha.-(aminomethyl)-3,4-dihydroxy-, (+)-', '65277-62-5', 'Norepinephrine (hydrochloride)', '329-56-6', 'norepinephrine', 'Norepinephrine (hydrochloride)', '329-56-6']	169.073893	-0.8896300000000004	both	mcedrug	pluskal_fda_drugs_5005_L12_id
UHDGCWIWMRVCDJ-CCXZUQQUSA-N	UHDGCWIWMRVCDJ	Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	cytarabine	['cytarabine', '147-94-4', 'Ara-C', 'Cytosine arabinoside', 'Aracytidine', 'Arabinocytidine', 'Cytarabinoside', 'Spongocytidine', 'Aracytin', 'Cytosar-U', 'Depocyt', 'Alexan', 'Udicil', 'Arabinofuranosylcytosine', 'Arabitin', 'Aracytine', 'Cytarabina', 'Tarabine', 'Arafcyt', 'Erpalfa', '1-beta-D-Arabinofuranosylcytosine', 'arabinocytosine', 'Cytarabinum', 'DepoCyte', 'Arabinosylcytosine', 'Cytarabin', 'Cytosar', 'Cytosine beta-D-arabinofuranoside', 'Cytosinearabinoside', 'Citarabina', 'Depocyt (liposomal)', 'beta-D-Arabinosylcytosine', 'Cytosine arabinofuranoside', 'Cytosine beta-D-arabinoside', '4-Amino-1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Cytarabinum [INN-Latin]', 'Arabinoside C', '1beta-D-Arabinosylcytosine', 'Citarabina [INN-Spanish]', 'Cytosine-1-beta-D-arabinofuranoside', 'AraC', 'Cytosine arabinose', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone', '1beta-Arabinofuranasylcytosine', 'Iretin', 'Cytosine 1-beta-D-arabinofuranoside', '1beta-D-Arabinofuranosylcytosine', '1-beta-D-Arabinofaranosylcytosine', 'beta-Arabinosylcytosine', 'Ara-Cytidine', 'U 19920A', 'Beta-cytosine arabinoside', 'Cytosine-beta-arabinoside', 'Cytosine-beta-D-arabinofuranoside', 'cytarabine liposome', '1-Arabinofuranosylcytosine', 'CHX 3311', 'CCRIS 913', 'U-19,920', '4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one', 'Arabinofuranosyl Cytidine', 'Cytosine, 1-beta-D-arabinosyl-', '1-beta-D-Arabinosylcytosine', 'HSDB 3049', '1-beta-D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone', 'EINECS 205-705-9', '1-(arabinofuranosyl)cytosine', 'Cyclocide', 'Cytosine, 1-beta-D-arabinofuranosyl-', 'NSC 287459', 'UNII-04079A1RDZ', '1-beta-arabinofuranosylcytosine', 'U-19920', 'Cytosine |A-D-Arabinofuranoside', 'DTXSID3022877', 'CHEBI:28680', 'AI3-52329', '(beta-D-Arabinofuranosyl)cytosine', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin', '04079A1RDZ', '2(1H)-Pyrimidinone, 4-amino-1-beta-D-arabinofuranosyl-', 'MFCD00066487', 'CHEMBL803', 'NSC-287459', 'MK 8242', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinon', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', 'C9H13N3O5', 'DTXCID702877', '2(1H)-Pyrimidinone, 4-amino-1-.beta.-D-arabinofuranosyl-', 'AR3', 'Cytonal', 'NCI-C04728', 'VYXEOS COMPONENT CYTARABINE', '1-beta-D-arabinofuranosyl-cytosine', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidine', 'AC-1075', 'beta-Ara C', 'Cytarabine [USAN:USP:INN:BAN:JAN]', 'NCGC00093356-03', '2(1H)-Pyrimidinone, 4-amino-1-y-D-arabinofuranosyl- [CAS]', 'Cytarbel', '(Arabinofuranosyl)cytosine', 'Cytarabinum (INN-Latin)', 'Citarabina (INN-Spanish)', 'CYTARABINE (MART.)', 'CYTARABINE [MART.]', 'CYTARABINE (USP-RS)', 'CYTARABINE [USP-RS]', 'Citozar', 'ara-Cytosine', 'Cytosine arabinoside (VAN)', 'Tarabine PFS', 'CYTARABINE (EP MONOGRAPH)', 'CYTARABINE (USP IMPURITY)', 'CYTARABINE [EP MONOGRAPH]', 'CYTARABINE [USP IMPURITY]', 'Cytosine-1-beta-arabinofuranoside', 'CYTARABINE (USP MONOGRAPH)', 'CYTARABINE [USP MONOGRAPH]', 'Ara-cell', 'Cytarabine (USAN:USP:INN:BAN:JAN)', 'cytarabine liposome injection', 'Arabinosyl Cytosine', 'Cytosine, beta-D-arabinoside', 'CAS-147-94-4', 'SMR000449317', 'Depocyt (TN)', 'Arabinoside, Cytosine', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Cytosine b-D-arabinofuranoside', 'Cytartbine', 'Arabine', '1-.beta.-D-Arabinofuranosylcytosine', 'Cytarabine; 4-amino-1-beta-d-arabinofuranosylpyrimidin-2(1H)-one', 'SR-01000075773', 'NSC287459', '4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinon [Czech]', '4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin [Czech]', '1-(beta-d-arabinofuranosyl)cytosine', '1-.beta.-D-arabinofuranosyl-cytosine', '4-Amino-1-b-D-arabinofuranosyl-2-(1H)-pyrimidinone', 'U-19920 A', 'cytarabine ocphosphate', '1-beta-D-Arabinofuranosylcytosine, Cytosine Arabinoside', 'beta -arabinosylcytosine', 'CYTARABINE [MI]', 'U 19920', 'CYTARABINE [INN]', 'CYTARABINE [JAN]', 'CYTARABINE [HSDB]', 'CYTARABINE [USAN]', 'beta -cytosine arabinoside', 'beta -D-arabinosylcytosine', 'Cytosine-beta -arabinoside', 'CYTARABINE [VANDF]', 'SCHEMBL3140', '1beta -D-Arabinosylcytosine', 'CYTARABINE [WHO-DD]', 'CYTARABINE [WHO-IP]', 'BIDD:PXR0139', 'Lopac0_000316', 'MLS000758310', 'MLS001066340', 'MLS001424023', '1-beta-D-Arabinosyl-Cytosine', 'BIDD:GT0371', 'CYTARABINE [EMA EPAR]', 'Cytosine, beta -D-arabinoside', '1beta -Arabinofuranasylcytosine', 'Cytarabine (JP17/USP/INN)', 'GTPL4827', '1-ss-D-Arabinofuranosylcytosine', '2(1H)-Pyrimidinone, 4-amino-1beta-D-arabinofuranosyl-', 'CYTARABINE [ORANGE BOOK]', 'SCHEMBL22591193', 'SCHEMBL23152019', '1beta -D-Arabinofuranosylcytosine', 'BETA-CYTOSINE, ARABINOSIDE', 'L01BC01', 'Cytosine, 1-beta -D-arabinosyl-', '1-beta -d-arabinofuranosylcytosine', '1-beta-D-arabinofuranosyl cytosine', 'Cytosine-beta -D-arabinofuranoside', 'HMS2051K19', 'HMS2090A18', 'HMS2230M16', 'HMS3713N12', '1-beta -D-Arabinofaranosylcytosine', 'CYTARABINE LIPOSOME [VANDF]', 'CYTARABINUM [WHO-IP LATIN]', 'BCP02876', 'Tox21_111203', 'Tox21_301971', 'BDBM50087289', 'CCG-51297', 's1648', 'AKOS007930145', 'AKOS015896896', 'AM84428', 'Cytosine, 1-beta -D-arabinofuranosyl-', 'DB00987', 'KS-5063', 'NC00070', 'SDCCGSBI-0050304.P002', 'NCGC00093356-04', 'NCGC00093356-05', 'NCGC00093356-06', 'NCGC00093356-19', 'NCGC00142483-02', 'NCGC00255381-01', '1(BETA-D-ARABINOFURANOSYL)CYTOSINE', 'BA164339', 'HY-13605', 'SRI-10828-19', 'SRI-10828-20', 'SRI-10828_24', 'WR-28453', 'SL-000002', 'U 19,920A', 'C2035', 'NS00005949', 'SW197450-5', 'C02961', 'D00168', 'EN300-118320', '1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C', 'A808710', 'Q180983', 'SR-01000721860', 'J-520199', 'J-700005', 'J-700166', 'SR-01000075773-3', 'SR-01000075773-5', 'SR-01000721860-6', 'U 19,920', '1-beta -D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone', '2(1H)-Pyrimidinone, 4-amino-1- -D-arabinofuranosyl', 'BRD-K33106058-001-07-7', 'BRD-K33106058-003-20-6', '1-BETA-D-ARABINOSYL-4-AMINO-2(1H)PYRIMIDINONE', '2(1H)-Pyrimidinone, 4-amino-1beta -D-arabinofuranosyl-', 'Cytosine -D-arabinofuranoside;Cytosine Arabinoside;Ara-C', 'Z1511499171', '2(1H)-Pyrimidinone, 4-amino-1-beta -D-arabinofuranosyl-', 'Cytarabine, European Pharmacopoeia (EP) Reference Standard', 'Cytarabine, United States Pharmacopeia (USP) Reference Standard', 'Cytosine beta-D-arabinofuranoside, crystalline, >=90% (HPLC)', 'Cytosine beta-D-arabinofuranoside, Vetec(TM) reagent grade, 90%', 'Cytarabine, Pharmaceutical Secondary Standard; Certified Reference Material', '4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'Cytosine -D-arabinofuranoside hydrochloride;Cytosine Arabinoside hydrochloride;Ara-C hydrochloride', 'cytarabine', 'Cytarabine', '147-94-4']	243.085521	-2.0437199999999995	both	mcedrug	pluskal_fda_drugs_5005_L12_id
HXGBXQDTNZMWGS-UHFFFAOYSA-N	HXGBXQDTNZMWGS	NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1	NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1	133033-93-9	['133033-93-9', '2-(1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide', '(+/-)-Darifenacin', '( inverted exclamation markA)-Darifenacin', '(R)-Darifenacin', '2-(1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)-pyrrolidin-3-yl)-2,2-diphenylacetamide', '2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide', '1095598-84-7', 'C28H30N2O2', 'UK-88525 (hydrobromide)', 'Darifenacin-d5', '2-(2-ETHOXYPHENOXY)BROMIDE ETHANE', 'Intermediates of Darifenacin', 'SCHEMBL113331', 'DTXSID50861320', 'HXGBXQDTNZMWGS-UHFFFAOYSA-N', 'HMS3745I05', '2-{(3R)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)(~2~H_4_)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide', 'BCP13019', 'PDSP1_000793', 'PDSP2_000781', '(invertedexclamationmarkA)-Darifenacin', 'AKOS015917473', 'SB17425', 'CS-15757', 'HY-22437', '( inverted exclamation markA)-UK-88525', 'CS-0043230', 'FT-0652801', 'FT-0665475', 'D72420', 'AB01563329_01', 'L000215', 'J-006312', '3-(r,s)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine', '(±)-Darifenacin', '133033-93-9', '(±)-Darifenacin', '133033-93-9']	426.230728	3.276250000000002	positive	mcedrug	pluskal_fda_drugs_5005_L12_id
YIIRVUDGRKEWBV-CZUXAOBFSA-N	YIIRVUDGRKEWBV	C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C=COC1=O	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C/C=C1\C=COC1=O	Dehydroandrographolide	['Dehydroandrographolide', '134418-28-3', '010E4IV714', '14,15-Anhydroandrographolide, (1S)-', '2(3H)-Furanone, 3-(2-((1S,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)-, (3E)-', 'UNII-010E4IV714', '(3E)-3-[2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one', 'DTXSID301314463', 'HY-N0676', 's3807', 'AKOS030526088', 'CCG-267836', 'CS-3654', 'AS-57688', '(E)-3-(2-((1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)furan-2(3H)-one', 'Dehydroandrographolide', 'Dehydroandrographolide', '134418-28-3']	332.198759	3.115400000000002	missing	mcedrug	pluskal_fda_drugs_5005_L12_id
RKUNBYITZUJHSG-UHFFFAOYSA-N	RKUNBYITZUJHSG	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	L-Hyoscyamine	['L-Hyoscyamine', 'hyoscyamine', 'Atropine sulfate', 'DL-Tropyl tropate', 'Daturine (sulfate)', '1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate (ester)', '8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate', '83454-31-3', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)-', 'L-Hyoscyamine (sulfate)', 'CHEMBL195', 'SR-01000075162', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-', 'Atropine,(-)', 'Atropisol (Salt/Mix)', 'Spectrum_001159', '(.+/-.)-Atropine', 'Prestwick0_000565', 'Prestwick1_000565', 'Prestwick2_000565', 'Prestwick3_000565', 'Spectrum2_000094', 'Spectrum3_000307', 'Spectrum4_001813', 'Spectrum5_000545', '(.+/-.)-Hyoscyamine', 'UPCMLD-DP018', 'SCHEMBL2813', '(.+/-.)-Tropyl tropate', 'CHEMBL9751', 'Lopac0_000042', 'Lopac0_000567', 'Oprea1_442738', 'BSPBio_000350', 'BSPBio_001874', 'KBioGR_002450', 'KBioSS_001639', 'DivK1c_000558', 'SPBio_000048', 'SPBio_002569', 'BPBio1_000386', 'UPCMLD-DP018:001', 'BDBM86231', 'KBio1_000558', 'KBio2_001639', 'KBio2_004207', 'KBio2_006775', 'KBio3_001374', 'DTXSID00858967', 'CHEBI:104243', 'NINDS_000558', 'HMS3261B16', 'HMS3372F19', 'HMS3373B22', 'HMS3652A17', 'L-Hyoscyamine, analytical standard', 'NSC_3661', 'Tox21_500567', '(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate', 'AKOS009031432', 'CCG-204138', 'LP00567', 'SDCCGMLS-0066623.P001', 'SDCCGSBI-0050031.P007', 'Tropic acid, 3-.alpha.-tropanyl ester', 'CAS_51-55-8', 'IDI1_000558', 'SMP1_000031', 'L-Hyoscyamine, >=98% (TLC), powder', 'NCGC00015026-03', 'NCGC00015026-04', 'NCGC00015026-05', 'NCGC00015026-06', 'NCGC00015026-07', 'NCGC00015026-08', 'NCGC00015026-09', 'NCGC00015026-10', 'NCGC00015026-11', 'NCGC00015026-12', 'NCGC00015026-13', 'NCGC00015026-14', 'NCGC00015026-21', 'NCGC00015026-22', 'NCGC00093951-01', 'NCGC00093951-02', 'NCGC00093951-03', 'NCGC00093951-04', 'NCGC00094699-01', 'NCGC00094699-02', 'NCGC00161600-01', 'NCGC00161600-02', 'NCGC00161600-03', 'NCGC00261252-01', 'AC-15995', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, sulfate (2:1) (salt)', 'VS-12248', 'SBI-0050031.P005', 'A0754', 'AB00514677', 'CS-0526746', 'EU-0100567', 'H0450', 'NS00008542', 'D88314', 'H 9002', 'AB00514677_07', '2-Phenylhydracrylic acid 3-.alpha.-tropanyl ester', 'L001264', '.beta.-Phenyl-.gamma.-oxypropionsaeure-tropyl-ester', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate #', 'Q-200659', 'SR-01000075162-1', 'SR-01000075162-2', 'BRD-A93739713-065-03-5', 'Q27181620', 'SR-01000075162-12', 'SR-01000075162-13', '1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate', '1-.alpha.-H,5-.alpha.-H-Tropan-3-.alpha.-ol (.+/-.)-tropate', '(8-methyl-8-azabicy-clo[3.2.1]oct-3-yl) 3-hydroxy-2-phenylpropanoate', '(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl alpha-(hydroxymethyl)benzeneacetate', '3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester', '.alpha.-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'Atropine (sulfate monohydrate)', '(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate', 'HMS1569B12', 'HMS2096B12', 'AKOS015960773', 'AC-4531', 'CCG-208293', '5908-99-6', 'L-Hyoscyamine', 'Atropine (sulfate monohydrate)', '5908-99-6']	289.167794	1.87619	positive	mcedrug	pluskal_fda_drugs_5005_L12_id
IQPSEEYGBUAQFF-UHFFFAOYSA-N	IQPSEEYGBUAQFF	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	pantoprazole	['pantoprazole', '102625-70-7', 'Pantozol', 'Protonix', 'Pantoprazolum', 'Pantoprazol', 'Pantoloc', 'BY-1023', 'SK&F-96022', 'Altopan', 'Panyocid', 'Zovanta', 'Pantoprazol [INN-Spanish]', 'Pantoprazolum [INN-Latin]', 'SK&F 96022', 'apo-Pantoprazole', 'Pantecta Control', 'BY 1023', 'SKF-96022', 'Controloc Control', 'HSDB 7292', 'Protonix I.V.', '(+)-(R)-Pantoprazole', 'SK-96022', '(S)-Pantoprazole', 'UNII-D8TST4O562', 'NSC-759257', 'CHEBI:7915', 'D8TST4O562', '1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-', 'Somac Control', 'DTXSID4023416', 'Pantoloc Control', 'Pantozol Control', '6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole', 'BY1023', 'CHEMBL1502', '(+/-)-PANTOPRAZOLE', '5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridyl)methyl)sulfinyl)benzimidazole', 'DTXCID803416', 'Pantoprazole sodium hydrate', 'EC 600-331-6', '5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole', 'NSC 759257', 'NCGC00095188-01', 'Pantoprazol (INN-Spanish)', 'Pantoprazolum (INN-Latin)', '6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', 'PANTOPRAZOLE (MART.)', 'PANTOPRAZOLE [MART.]', '1H-BENZIMIDAZOLE, 5-(DIFLUOROMETHOXY)-2-(((3,4-DIMETHOXY-2-PYRIDYL)METHYL)SULFINYL)-', '2-(((3,4-Dimethoxy-2-pyridinyl)methyl)-sulfinyl)-5-methyl-1H-1,3-benzimidazole', '2-(((3,4-DIMETHOXYPYRIDIN-2-YL)METHYL)SULFINYL)-5-DIFLUOROMETHOXY-1H-BENZIMIDAZOLE', '5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-1h-benzimidazole', '6-(DIFLUOROMETHOXY)-2-(((3,4-DIMETHOXY-2-PYRIDINYL)METHYL)SULFINYL)-1H-BENZIMIDAZOLE', '6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole', 'CAS-102625-70-7', 'Pantoprazole (USAN/INN)', 'Pantoprazole [USAN:INN:BAN]', '5-(difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole', '5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]benzimidazole', '(R)-Pantoprazole', 'SKF96022', 'Pantoprazole (Protonix)', '164579-32-2', 'PANTOPRAZOLE [MI]', '5-(Difluoromethoxy)-2-', 'PANTOPRAZOLE [INN]', 'PANTOPRAZOLE [HSDB]', 'PANTOPRAZOLE [USAN]', 'PANTOPRAZOLE [VANDF]', 'SCHEMBL29465', 'BSPBio_002320', 'MLS003882559', 'BIDD:GT0003', 'PANTOPRAZOLE [WHO-DD]', 'SPECTRUM1505818', 'GTPL7260', 'PANTOPRAZOLE [EMA EPAR]', 'A02BC02', 'HMS1922H20', 'HMS2090H03', 'HMS2093F14', 'Pharmakon1600-01505818', 'BCP20279', 'BCP21400', 'Tox21_111477', 'AC-679', 'BDBM50241342', 'MFCD00870182', 'NSC759257', 's2105', 'AKOS015894910', 'AKOS034831879', 'Tox21_111477_1', 'CCG-213558', 'CCG-268437', 'CS-3161', 'DB00213', 'SB17368', '5-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', 'NCGC00095188-02', 'NCGC00095188-03', 'NCGC00095188-04', 'NCGC00095188-05', 'NCGC00389443-01', 'BS-14224', 'HY-17507', 'SMR002533625', 'SBI-0206873.P001', 'FT-0602547', 'NS00000297', 'P2262', 'D05353', 'AB01275513-01', 'AB01275513_02', 'A800593', 'A901011', 'EN300-19767202', 'Q286846', 'SR-01000763715', 'J-000744', 'SR-01000763715-3', '5-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)', 'BRD-A22380646-001-01-5', 'BRD-A22380646-001-02-3', '(R)-(+)-Pantoprazole;(+)-(R)-Pantoprazole;Pantoprazole Isomer(R) Impurity', '5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', '5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole', '5-Difluoromethoxy-2-(3,4-dimethoxy-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole', '5-Difluoromethoxy-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole', '6-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)-1H-benzo[d]imidazole', '6-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole', '(R)-(+)-Pantoprazole;R-enantiomer of Pantoprazole;(R)-Pantoprazole;5-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole ;5-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole. - See more at: https://www.clearsynth.com/en/CST38666.html#sthash.yGNPTXpx.dpuf', '(R)-6-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', '(S)-6-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole', 'Pantoprazole (sodium)', 'Controloc', 'Protonix DR', 'Protonix IV', 'Protonix delayed-release', 'Pantoprazole Sodium [USAN]', 'Somac', 'S9363155XL', 'UNII-S9363155XL', 'BY1023 (sodium); SKF96022 (sodium)', '(S)-(-)-pantoprazole sodiuM', 'PANTOPRAZOLE SODIUM ANHYDROUS', '5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole sodium', '1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-, sodiums salt', 'BCP07444', 'HY-17507A', 'PANTOPRAZOLE SODIUM SALT [MI]', 'AKOS015852182', 'AKOS015960812', 'CS-3494', 'PANTOPRAZOLE SODIUM ANHYDROUS [WHO-DD]', 'A921877', 'J-007177', 'sodium(S)-6-(difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide', '138786-67-1', 'pantoprazole', 'Pantoprazole (sodium)', '138786-67-1']	383.075133	0.90593	both	mcedrug	pluskal_fda_drugs_5005_L12_id
KNAHARQHSZJURB-UHFFFAOYSA-N	KNAHARQHSZJURB	CCCc1cc(=O)nc(S)[nH]1	CCCc1cc(=O)nc(S)[nH]1	propylthiouracil	['propylthiouracil', '51-52-5', '6-Propyl-2-thiouracil', 'Propacil', 'Prothiurone', 'Prothyran', 'Procasil', 'Propycil', '2-Mercapto-6-propylpyrimidin-4-ol', 'Prothiucil', 'Protiural', 'Thiuragyl', '6-N-Propylthiouracil', 'Propythiouracil', 'Prothycil', 'Propilthiouracil', 'Propyl-Thiorist', 'Propyl-Thyracil', 'Propyl-Thiorit', '6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one', 'Thyreostat II', '6-Propylthiouracil', '6-Thio-4-propyluracil', 'Propylthiorit', 'Propylthiouracile', 'Propiltiouracilo', '6-N-Propyl-2-thiouracil', '4-Propyl-2-thiouracil', 'PTU (thyreostatic)', 'Propylthiouracilum', '2-Mercapto-6-propyl-4-pyrimidone', '6-Propil-tiouracile', 'Propiltiouracile', '2-Thio-6-propyl-1,3-pyrimidin-4-one', '2-Thio-4-oxo-6-propyl-1,3-pyrimidine', '2-Mercapto-6-propylpyrimid-4-one', 'Uracil, 6-propyl-2-thio-', 'NSC 6498', 'PROPYL THIOURACIL', '2-Mercapto-4-hydroxy-6-n-propylpyrimidine', '4-Hydroxy-2-mercapto-6-propylpyrimidine', 'CCRIS 544', '2,3-Dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone', '6-propyl-2-sulfanylidene-1H-pyrimidin-4-one', 'CHEBI:8502', '6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione', 'Propiltiouracilo [INN-Spanish]', 'Propylthiouracile [INN-French]', 'Propylthiouracilum [INN-Latin]', 'HSDB 3390', 'NSC-6498', '500-50-5', 'EINECS 200-103-2', '4(1H)-Pyrimidinone, 2,3-dihydro-6-propyl-2-thioxo-', 'MFCD00006041', 'NSC-70461', 'DTXSID5021209', 'UNII-721M9407IY', 'AI3-25477', '6-propyl-2 thiouracil', '721M9407IY', '2-mercapto-6-propylpyrimidin-4(3H)-one', 'MLS000028494', 'DTXCID101209', 'NSC70461', 'Propylthiouracil [USP:INN:BAN:JAN]', 'CAS-51-52-5', '6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one', 'NCGC00022715-03', 'SMR000058275', 'Propiltiouracile [DCIT]', '6-n-Propylthiouracil;6-Propyl-2-thiouracil;PTU', 'WLN: T6MYMVJ BUS F3', 'PROPYLTHIOURACIL (IARC)', 'PROPYLTHIOURACIL [IARC]', 'Propiltiouracilo (INN-Spanish)', 'Propylthiouracile (INN-French)', 'Propylthiouracilum (INN-Latin)', 'PROPYLTHIOURACIL (MART.)', 'PROPYLTHIOURACIL [MART.]', 'PROPYLTHIOURACIL (USP-RS)', 'PROPYLTHIOURACIL [USP-RS]', '6-Propil-tiouracile [Italian]', '6 Propyl 2 Thiouracil', 'PROPYLTHIOURACIL (EP IMPURITY)', 'PROPYLTHIOURACIL [EP IMPURITY]', 'Propylthiouracil (USP:INN:BAN:JAN)', 'PROPYLTHIOURACIL (EP MONOGRAPH)', 'PROPYLTHIOURACIL [EP MONOGRAPH]', 'PROPYLTHIOURACIL (USP MONOGRAPH)', 'PROPYLTHIOURACIL [USP MONOGRAPH]', '6-Propyl-2-thio-2,3H)-pyrimidinedione', 'Propylthiouracil (TN)', 'SR-05000001706', '4(1H)-Pyrimidinone,3-dihydro-6-propyl-2-thioxo-', '6-(n-Propyl)-2-thiouracil', 'Propylthiouracil; 2,3-dihydro-6-propyl-2-thioxopyrimidin-4(1H)-one', '6-propyl-2-sulfanylpyrimidin-4-ol', 'Prestwick_810', '6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one', '6-propyl-2-thioxo-1H-pyrimidin-4-one', 'Spectrum_000876', 'Opera_ID_530', '3CJ', 'Prestwick0_000494', 'Prestwick1_000494', 'Prestwick2_000494', 'Prestwick3_000494', 'Spectrum2_001302', 'Spectrum3_001731', 'Spectrum4_000492', 'Spectrum5_001815', '6-Propyl-2-thio-2,4(1H,3H)-pyrimidinedione', '2-THIO-4-HYDROXY-6-N-PROPYL-PYRIMIDINE', 'CHEMBL1518', 'SCHEMBL41239', 'BSPBio_000387', 'BSPBio_003402', 'KBioGR_001003', 'KBioSS_001356', 'PROPYLTHIOURACIL [MI]', '2,3-Dihydro-6-propyl-2-thioxo-4(1H)pyrimidinone', 'MLS002303010', 'MLS006011901', 'DivK1c_000268', 'PROPYLTHIOURACIL [INN]', 'PROPYLTHIOURACIL [JAN]', 'SPECTRUM1500515', 'SPBio_001363', 'SPBio_002308', 'PROPYLTHIOURACIL [HSDB]', 'BPBio1_000427', 'GTPL6650', 'PROPYLTHIOURACIL [VANDF]', 'SCHEMBL17375339', 'HMS500N10', 'KBio1_000268', 'KBio2_001356', 'KBio2_003924', 'KBio2_006492', 'KBio3_002622', 'H03BA02', 'NSC6498', 'PROPYLTHIOURACIL [WHO-DD]', 'PROPYLTHIOURACIL [WHO-IP]', 'NINDS_000268', '4(1H)-PYRIMIDINONE,6-BUTYL-2,3-DIHYDRO-2-THIOXO-', 'HMS1569D09', 'HMS1766D22', 'HMS1920L22', 'HMS2092E03', 'HMS2096D09', 'HMS2230B22', 'HMS3259M04', 'HMS3371D17', 'HMS3655J07', 'HMS3713D09', 'Pharmakon1600-01500515', 'BCP22165', 'HY-B0346', 'Propylthiouracil (JP17/USP/INN)', 'Tox21_110882', 'Tox21_201741', 'Tox21_300280', '2-mercapto-6-propyl-pyrimidin-4-ol', 'AC8761', 'BDBM50133597', 'CCG-39240', 'NSC 70461', 'NSC757302', 's1988', 'PROPYLTHIOURACIL [ORANGE BOOK]', '6-Propyl-2-sulfanyl-4-pyrimidinol #', 'AKOS000120319', 'AKOS001053246', 'AKOS015892537', 'Tox21_110882_1', '2-thio-4-hydroxy-6-n-propylpyrimidine', 'BS-3928', 'DB00550', 'NC00533', 'NSC-757302', 'PS-3436', '4-hydroxy-6-n-propylpyrimidine-2-thiol', 'IDI1_000268', '6-Propyl-2-thiouracil, enzyme inhibitor', 'NCGC00016229-01', 'NCGC00016229-02', 'NCGC00016229-03', 'NCGC00016229-04', 'NCGC00016229-05', 'NCGC00016229-06', 'NCGC00016229-07', 'NCGC00016229-08', 'NCGC00016229-09', 'NCGC00016229-10', 'NCGC00016229-11', 'NCGC00016229-13', 'NCGC00016229-14', 'NCGC00090881-01', 'NCGC00090881-02', 'NCGC00090881-03', 'NCGC00178089-01', 'NCGC00178089-02', 'NCGC00183321-01', 'NCGC00254180-01', 'NCGC00259290-01', '2-mercapto-4-hydroxy-6-propyl pyrimidine', 'AC-10795', 'propylthiouracil / 6-Propyl-2-thiouracil', 'SMR003317355', 'SY038617', 'SBI-0051497.P003', 'BB 0242498', 'FT-0621285', 'FT-0695546', 'NS00000029', 'P0533', 'SW196944-3', 'EN300-35033', 'C07569', 'D00562', '6-propyl-2-sulfanyl-3,4-dihydropyrimidin-4-one', '6-Propyl-2-thiouracil, purum, >=98.0% (T)', 'AB00052082_05', 'AB00052082_06', 'Q377342', 'SR-05000001706-1', 'SR-05000001706-2', 'SR-05000001706-3', 'W-105881', '6-Propyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4 -one', 'BRD-K48168960-001-04-4', 'BRD-K48168960-001-05-1', 'BRD-K48168960-001-08-5', 'Z56922173', 'F1967-1318', 'F2199-0035', 'F3097-4245', '6-Propyl-2-thiouracil, VETRANAL(TM), analytical standard', 'Propylthiouracil, European Pharmacopoeia (EP) Reference Standard', 'Propylthiouracil, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11', 'propylthiouracil', 'Propylthiouracil', '51-52-5']	170.051384	1.7482699999999998	negative	mcedrug	pluskal_fda_drugs_5005_L13_id
OEXHQOGQTVQTAT-YQTQZHKRSA-N	OEXHQOGQTVQTAT	CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CC(C)[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2	PD053309	['PD053309', 'Ipratropium (bromide)', '22254-24-6', 'PD053309', 'Ipratropium (bromide)', '22254-24-6']	332.22202	2.7993900000000007	positive	mcedrug	pluskal_fda_drugs_5005_L13_id
KJEBULYHNRNJTE-DHZHZOJOSA-N	KJEBULYHNRNJTE	COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1	COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cc([N+](=O)[O-])ccc1	cilnidipine	['cilnidipine', '132203-70-4', 'Cinalong', 'Siscard', 'Atelec', 'FRC-8653', 'FRC 8653', '3-cinnamyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Cilnidipine [INN]', 'CHEBI:31399', 'UNII-97T5AZ1JIP', '97T5AZ1JIP', '(+-)-(E)-Cinnamyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'DTXSID0046309', 'Cilnidipine, (+)-', 'Cilnidipine, (-)-', '(Z)-CinnamylCilnidipine', '4LNU2SU262', '2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXCID8026309', 'MFCD00865853', 'S85436ZG85', '3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'NCGC00162150-01', 'Cinaldipine', '(+)-FRC-8653', '(-)-FRC-8653', 'CILNIDIPINE (MART.)', 'CILNIDIPINE [MART.]', '1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-methoxyethyl (2E)-3-phenyl-2-propenyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 3-phenyl-2-propenyl ester, (E)-(+-)-', '(+/-)-(E)-CINNAMYL 2-METHOXYETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE', '(E)-Cinnamyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', '132295-21-7', '132338-87-5', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 3-phenyl-2-propenyl ester, (E)-(+)-', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 3-phenyl-2-propenyl ester, (E)-(-)-', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-(2-METHOXYETHYL) 5-((2E)-3-PHENYL-2-PROPEN-1-YL) ESTER', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-methoxyethyl) 5-[(2E)-3-phenyl-2-propen-1-yl] ester', 'Atelec (TN)', 'CAS-132203-70-4', 'SR-05000001454', 'cilnidipino', 'cilnidipinum', 'Cilnidipine- Bio-X', 'CILNIDIPINE [MI]', 'CILNIDIPINE [JAN]', 'Cilnidipine (JP17/INN)', 'UNII-4LNU2SU262', 'SCHEMBL25550', 'CILNIDIPINE [WHO-DD]', '2-methoxyethyl-3-phenyl-2-propen-1-yl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate', 'CHEMBL452076', 'GTPL7767', 'UNII-S85436ZG85', 'CHEBI:91506', 'C08CA14', 'BDBM642520', 'HMS2089J07', 'HMS3261E06', 'HMS3413L13', 'HMS3677L13', 'HMS3715N17', 'HMS3884K09', 'BCP22689', 'Tox21_112001', 'Tox21_500422', 'AC-270', 'BDBM50101813', 's1293', 'AKOS005558085', 'Tox21_112001_1', 'CCG-221188', 'CCG-221726', 'Cilnidipine, >=98% (HPLC), powder', 'CS-1133', 'DB09232', 'KS-1294', 'LP00422', 'SDCCGSBI-0633712.P001', 'US20230414632, Compound I-b', 'NCGC00162150-02', 'NCGC00162150-03', 'NCGC00162150-04', 'NCGC00162150-16', 'NCGC00261107-01', 'BC164309', 'HY-17404', 'LS-15175', 'C2564', 'SW219784-1', 'D01173', 'T70209', 'AB01274755-01', 'AB01274755-02', 'AB01274755_03', 'FRC-8653; FRC 8653; FRC8653', 'Q731525', 'J-006141', 'SR-05000001454-1', 'SR-05000001454-2', 'BRD-A07875874-001-01-6', 'F2173-0669', '118934-76-2', '2-Methoxyethyl (2E)-3-Phenyl-2-propenyl 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', '3-(2-Methoxyethyl) 5-((2E)-3-phenylprop-2-en-1-yl) (4RS)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'O3-(2-methoxyethyl) O5-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'cilnidipine', 'Cilnidipine', '132203-70-4']	492.189651	3.785770000000003	both	mcedrug	pluskal_fda_drugs_5005_L13_id
URKOMYMAXPYINW-UHFFFAOYSA-N	URKOMYMAXPYINW	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1	quetiapine	['quetiapine', '111974-69-7', 'Seroquel', 'Quetiapine fumarate', 'Norsic', 'Co-Quetiapine', 'quetiapina', 'quetiapinum', 'BGL0JSY5SI', 'UNII-BGL0JSY5SI', 'Quetiapine extended release', '2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol', 'Quetiapine (INN)', 'NSC-758918', 'CHEBI:8707', 'DTXSID9023546', 'HSDB 7557', '2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol', 'Quetiapine-d4Hemifumarate', 'CHEMBL716', '2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol', 'Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-', 'DTXCID903546', 'ICI 204636', 'FK949E', 'NSC 758918', 'NCGC00095911-03', 'QUETIAPINE [INN]', '2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol', 'Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-', 'Quetiapine [INN:BAN]', '2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol', '2-{[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethyl]oxy}ethanol', '(E)-2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol', '2-(2-(4-DIBENZO(B,F)(1,4)THIAZEPIN-11-YLPIPERAZIN-1-YL)ETHOXY)ETHANOL', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', 'SMR000550491', 'Norsic (TN)', 'Seroquel (Fumarate)', 'CAS-111974-69-7', 'SR-01000759335', 'ZM-204636', 'Ketipinor', 'Quetiapin', 'QUETIAPINE [MI]', 'QUETIAPINE [HSDB]', 'QUETIAPINE [VANDF]', 'GTPL50', 'SCHEMBL7932', 'QUETIAPINE [WHO-DD]', 'MLS001165710', 'MLS001195658', 'BIDD:GT0279', 'SPECTRUM1505187', 'URKOMYMAXPYINW-UHFFFAOYSA-', 'N05AH04', 'HMS2093K06', 'HMS2231O11', 'HMS3372B05', 'HMS3744E21', 'HMS3886C22', 'Pharmakon1600-01505187', 'BCP23508', 'Tox21_111537', 'BDBM50095890', 'ICI204636', 'MFCD00866699', 'NSC758918', 'NSC801189', 's5741', '11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepine', 'AKOS003588973', 'Tox21_111537_1', 'CCG-213347', 'CS-1171', 'DB01224', 'NSC-801189', 'MRF-0000010', 'NCGC00095911-01', 'NCGC00095911-04', 'NCGC00095911-06', 'AS-35258', 'HY-14544', 'SBI-0206776.P001', 'FT-0658790', 'NS00010395', 'C07397', 'D08456', 'EN300-708802', 'AB00640033-09', 'AB00640033-10', 'AB00640033_11', 'AB00640033_12', 'A802457', 'L001200', 'Q408535', 'SR-01000759335-5', 'SR-01000759335-7', 'BRD-K68867920-001-05-2', '2-(2-(4-dibenzo[b,f]-[1,4]thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-dibenzo[b,f][1,4] thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethan-1-ol', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', '2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol', 'InChI=1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2', 'Quetiapine (hemifumarate)', '111974-72-2', 'quetiapine', 'Quetiapine (hemifumarate)', '111974-72-2']	383.166748	2.2046600000000005	positive	mcedrug	pluskal_fda_drugs_5005_L13_id
UHDGCWIWMRVCDJ-XVFCMESISA-N	UHDGCWIWMRVCDJ	Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	cytidine	"['cytidine', '65-46-3', 'Cytosine riboside', '1-beta-D-Ribofuranosylcytosine', '4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone', '1beta-Ribofuranosylcytosine', 'Cytidin', 'beta-D-Ribofuranoside, cytosine-1', '1-beta-Ribofuranosylcytosine', '1beta-D-Ribofuranosylcytosine', '4-Amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone', 'Zytidin', 'Cytosine, 1-beta-D-ribofuranosyl-', ""1beta-2'-Ribofuranosylcytosine, d-"", 'Cyd', 'NSC 20258', 'cytosine-1beta-D-Ribofuranoside', 'CHEBI:17562', '2(1H)-Pyrimidinone, 4-amino-1-beta-D-ribofuranosyl-', 'MFCD00006545', '2(1H)-Pyrimidinone, 4-amino-1beta-D-ribofuranosyl-', '5CSZ8459RP', '4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one', 'NSC-20258', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', '4-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'C9H13N3O5', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', 'Cytidine; Cytarabine Impurity E', 'CTN', 'SMR000058243', '1.beta.-Ribofuranosylcytosine', 'EINECS 200-610-9', '1.beta.-D-Ribofuranosylcytosine', 'UNII-5CSZ8459RP', 'beta-cytidine', '.beta.-D-Ribofuranoside, cytosine-1', '3h-cytidine', 'Cytosine, 1-.beta.-D-ribofuranosyl-', 'Posilent (TN)', 'beta.-D-Ribo-C', 'Cytidine, 99%', 'Cytosine b-D-riboside', 'CYTIDINE [INCI]', '1-b-D-ribosyl-Cytosine', 'CYTIDINE [MI]', 'Cytosine beta-D-riboside', 'Cytosine-beta-D-riboside', 'CP-C', '4-Amino-1.beta.-D-ribofuranosyl-2(1H)-pyrimidinone', 'CYTIDINE [MART.]', 'bmse000190', 'bmse000969', 'bmse001020', 'CYTIDINE [WHO-DD]', 'Epitope ID:141494', '2(1H)-Pyrimidinone, 4-amino-1-.beta.-D-ribofuranosyl-', 'SCHEMBL7179', '1-b-D-Ribofuranosylcytosine', 'cytosine-1b-D-Ribofuranoside', 'beta-D-ribofuranosyl-cytidine', 'MLS000049947', 'MLS002207040', '1-beta-D-ribosyl- (6CI)', '1-beta-delta-ribosyl-Cytosine', 'CHEMBL95606', 'Cytosine-1-b-D-ribofuranoside', 'GTPL4728', '1-beta-D-ribofuranosyl-Cytosine', 'cytosine-1b-delta-Ribofuranoside', 'SCHEMBL24781031', '1beta-delta-Ribofuranosylcytosine', 'Cytosine-1-beta-D-ribofuranoside', 'DTXSID60891552', '1-beta-delta-Ribofuranosylcytosine', 'Cytidine, >=99.0% (HPLC)', 'cytosine-1beta-delta-Ribofuranoside', '1-beta-delta-ribofuranosyl-Cytosine', 'HY-B0158', 'MMV638723', 's2053', 'AKOS015888568', 'AM83932', 'CCG-266896', 'CS-1989', 'DB02097', 'SRI-2352_17', 'NCGC00093356-08', 'NCGC00142483-01', 'NCGC00142483-09', 'AS-12696', 'BP-58628', 'NS00069068', 'C-9850', 'C00475', 'D07769', 'EN300-184125', '1-(beta-D-ribofuranosyl)-4-aminopyrimidin-2-one', '4-Amino-1-b-D-ribofuranosyl-2(1H)-pyrimidinone', 'Cytosine -D-riboside;Cytosine-1--D-ribofuranoside', 'Q422538', 'J-700167', 'BRD-K71847383-001-12-5', '4-Amino-1-.beta.-D-ribofuranosyl-2-(1H)-pyrimidinone', '4-Amino-1-beta-delta-ribofuranosyl-2(1H)-pyrimidinone', 'F0348-2240', 'Z1879263740', '1-(b-D-Ribofuranosyl)-2-oxo-4-amino-1,2-dihydro-1,3-diazine', '6D2DC474-DD76-4081-8B34-10605C218F49', '1-(b-delta-Ribofuranosyl)-2-oxo-4-amino-1,2-dihydro-1,3-diazine', '1-(beta-D-Ribofuranosyl)-2-oxo-4-amino-1,2-dihydro-1,3-diazine', 'Cytidine, BioReagent, suitable for cell culture, powder, >=99%', 'cytidine', 'Cytidine', '65-46-3']"	243.085521	-2.0437199999999995	positive	mcedrug	pluskal_fda_drugs_5005_L13_id
RKUNBYITZUJHSG-UHFFFAOYSA-N	RKUNBYITZUJHSG	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	L-Hyoscyamine	['L-Hyoscyamine', 'hyoscyamine', 'Atropine sulfate', 'DL-Tropyl tropate', 'Daturine (sulfate)', '1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate (ester)', '8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate', '83454-31-3', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)-', 'L-Hyoscyamine (sulfate)', 'CHEMBL195', 'SR-01000075162', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-', 'Atropine,(-)', 'Atropisol (Salt/Mix)', 'Spectrum_001159', '(.+/-.)-Atropine', 'Prestwick0_000565', 'Prestwick1_000565', 'Prestwick2_000565', 'Prestwick3_000565', 'Spectrum2_000094', 'Spectrum3_000307', 'Spectrum4_001813', 'Spectrum5_000545', '(.+/-.)-Hyoscyamine', 'UPCMLD-DP018', 'SCHEMBL2813', '(.+/-.)-Tropyl tropate', 'CHEMBL9751', 'Lopac0_000042', 'Lopac0_000567', 'Oprea1_442738', 'BSPBio_000350', 'BSPBio_001874', 'KBioGR_002450', 'KBioSS_001639', 'DivK1c_000558', 'SPBio_000048', 'SPBio_002569', 'BPBio1_000386', 'UPCMLD-DP018:001', 'BDBM86231', 'KBio1_000558', 'KBio2_001639', 'KBio2_004207', 'KBio2_006775', 'KBio3_001374', 'DTXSID00858967', 'CHEBI:104243', 'NINDS_000558', 'HMS3261B16', 'HMS3372F19', 'HMS3373B22', 'HMS3652A17', 'L-Hyoscyamine, analytical standard', 'NSC_3661', 'Tox21_500567', '(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate', 'AKOS009031432', 'CCG-204138', 'LP00567', 'SDCCGMLS-0066623.P001', 'SDCCGSBI-0050031.P007', 'Tropic acid, 3-.alpha.-tropanyl ester', 'CAS_51-55-8', 'IDI1_000558', 'SMP1_000031', 'L-Hyoscyamine, >=98% (TLC), powder', 'NCGC00015026-03', 'NCGC00015026-04', 'NCGC00015026-05', 'NCGC00015026-06', 'NCGC00015026-07', 'NCGC00015026-08', 'NCGC00015026-09', 'NCGC00015026-10', 'NCGC00015026-11', 'NCGC00015026-12', 'NCGC00015026-13', 'NCGC00015026-14', 'NCGC00015026-21', 'NCGC00015026-22', 'NCGC00093951-01', 'NCGC00093951-02', 'NCGC00093951-03', 'NCGC00093951-04', 'NCGC00094699-01', 'NCGC00094699-02', 'NCGC00161600-01', 'NCGC00161600-02', 'NCGC00161600-03', 'NCGC00261252-01', 'AC-15995', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, sulfate (2:1) (salt)', 'VS-12248', 'SBI-0050031.P005', 'A0754', 'AB00514677', 'CS-0526746', 'EU-0100567', 'H0450', 'NS00008542', 'D88314', 'H 9002', 'AB00514677_07', '2-Phenylhydracrylic acid 3-.alpha.-tropanyl ester', 'L001264', '.beta.-Phenyl-.gamma.-oxypropionsaeure-tropyl-ester', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate #', 'Q-200659', 'SR-01000075162-1', 'SR-01000075162-2', 'BRD-A93739713-065-03-5', 'Q27181620', 'SR-01000075162-12', 'SR-01000075162-13', '1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate', '1-.alpha.-H,5-.alpha.-H-Tropan-3-.alpha.-ol (.+/-.)-tropate', '(8-methyl-8-azabicy-clo[3.2.1]oct-3-yl) 3-hydroxy-2-phenylpropanoate', '(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl alpha-(hydroxymethyl)benzeneacetate', '3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester', '.alpha.-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', '620-61-1', 'L-Hyoscyamine', 'L-Hyoscyamine (sulfate)', '620-61-1']	289.167794	1.87619	positive	mcedrug	pluskal_fda_drugs_5005_L13_id
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N	WZOZEZRFJCJXNZ	COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21	cefoxitin	['cefoxitin', '35607-66-0', 'Cefoxitinum', 'Rephoxitin', 'Mefoxin', 'CEPHOXITIN', 'Cefoxitina', 'Cefoxitine', 'Mefoxitin', 'ceftoxitin', 'CFX', 'CHEBI:209807', 'UNII-6OEV9DX57Y', '6OEV9DX57Y', 'DTXSID1022764', 'J01DC01', 'Cefoxitine [INN-French]', 'Cefoxitinum [INN-Latin]', 'EINECS 252-641-2', 'Cefoxitina [INN-Spanish]', 'CHEMBL996', 'DTXCID002764', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'MK306', 'Cefoxitine (INN-French)', 'Cefoxitinum (INN-Latin)', 'Cefoxitina (INN-Spanish)', 'MK-306', 'CEFOXITIN (USP-RS)', 'CEFOXITIN [USP-RS]', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(Hydroxymethyl)-7-methoxy-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid carbamate (ester)', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, (6R-cis)-', 'Spectrum 001399', '(6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, (6R,7S)-', 'CAS-35607-66-0', 'NCGC00183034-01', 'Cefoxotin', 'Cefoxitin [USAN:INN:BAN]', '4kow', '(6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(Hydroxymethyl)-7-methoxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid carbamate (ester)', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-4-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-((thiophen-2-enyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-((carbamoyloxy)methyl)-7alpha-methoxy-7beta-((thiophen-2-yl)acetamido)-3,4-didehydrocepham-4-carboxylic acid', '3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7S)-', 'MFCD00072014', 'Spectrum_001399', 'CEFOXITIN [INN]', 'CEFOXITIN [MI]', 'Cefoxitin (USAN/INN)', 'CEFOXITIN [USAN]', 'Prestwick0_000832', 'Prestwick1_000832', 'Prestwick2_000832', 'Prestwick3_000832', 'Spectrum2_000676', 'Spectrum3_001491', 'Spectrum4_000153', 'Spectrum5_001145', 'CEFOXITIN [VANDF]', 'Epitope ID:116201', 'C06887', 'CEFOXITIN [WHO-DD]', 'SCHEMBL15971', 'BSPBio_000783', 'BSPBio_003101', 'KBioGR_000626', 'KBioSS_001879', 'DivK1c_000576', 'SPBio_000771', 'SPBio_002704', 'BPBio1_000863', 'CEFOXITIN [ORANGE BOOK]', 'GTPL10937', 'KBio1_000576', 'KBio2_001879', 'KBio2_004447', 'KBio2_007015', 'KBio3_002601', 'J01DA05', 'NINDS_000576', 'WZOZEZRFJCJXNZ-ZBFHGGJFSA-N', 'BCP09061', 'HY-B1825', 'Tox21_113009', 'BDBM50335563', 's5951', 'AKOS022185232', 'Tox21_113009_1', 'DB01331', 'DS-5384', 'IDI1_000576', 'NCGC00093351-06', '73356-24-8', 'SBI-0051927.P002', 'C3598', 'CS-0013876', 'NS00004232', '(6R,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-4-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6S,7R)-4-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion', '3-Carbamoyloxymethyl-7-methoxy-8-oxo-7-(2-thiophen-3-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid anion', 'D02345', 'EN300-7405307', 'A822898', 'Q2353907', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefoxitin', '(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2- carboxylic Acid', '(6R,7S)-3-{[(aminocarbonyl)oxy]methyl}-7-(methyloxy)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R-cis)-', 'CEFOXITIN SODIUM', 'Cefoxitin sodium salt', '33564-30-6', 'Cenomycin', 'Betacef', 'Merxin', 'Cefoxitin (sodium)', 'Monosodium cefoxitin', 'Cefoxotin sodium', 'DTXSID8048995', 'UNII-Q68050H03T', 'MEFOXIN IN PLASTIC CONTAINER', 'EINECS 251-574-6', 'MK 206', 'Q68050H03T', 'Cefoxitin and dextrose in duplex container', 'MLS000028557', 'CHEBI:3501', 'DTXCID8028921', 'L 620388', 'MEFOXIN IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Cefoxitin sodium [USAN:USP:BAN:JAN]', 'MEFOXIN IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'SMR000058809', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, sodium salt, (6R-cis)-', 'Sodium (6R,7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate carbamate (ester)', 'CEFOXITIN SODIUM (MART.)', 'CEFOXITIN SODIUM [MART.]', 'Mefoxithin', 'Cefoxil', 'Farmoxin', 'CEFOXITIN SODIUM (USP IMPURITY)', 'CEFOXITIN SODIUM [USP IMPURITY]', 'Cefoxitin sodium (USAN:USP:BAN:JAN)', 'CEFOXITIN SODIUM (USP MONOGRAPH)', 'CEFOXITIN SODIUM [USP MONOGRAPH]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, monosodium salt, (6R-cis)-', 'Sodium (6R,7S)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Sodium, Cefoxitin', 'Prestwick_12', 'Sodium (6R,7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate carbamate (ester)', 'sodium (6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Mefoxin (TN)', 'CAS-33564-30-6', 'MFCD00079042', 'Cefoxitin and Dextrose', 'CEFOXITIN NA', 'Opera_ID_912', 'Cefoxitin (sodium salt)', 'SCHEMBL41178', 'Cefoxitin sodium (JAN/USP)', 'MLS001076334', 'MLS002222151', 'BIDD:GT0505', 'SPECTRUM1502031', 'CEFOXITIN SODIUM [JAN]', 'CEFOXITIN SODIUM [USAN]', 'CEFOXITIN SODIUM [VANDF]', 'CHEMBL1200530', 'Cefoxitin for peak identification', 'HMS501M18', 'CEFOXITIN SODIUM [WHO-DD]', 'HMS1570H05', 'HMS1921F14', 'HMS2092P11', 'HMS2097H05', 'HMS2232E15', 'HMS3259K10', 'HMS3714H05', 'CEFOXITIN SODIUM SALT [MI]', 'BCP12069', 'HY-B1117', 'Tox21_113485', '35607-66-0 (acid)', 'CCG-39693', 'CEFOXITIN IN PLASTIC CONTAINER', 'AKOS024464829', 'CEFOXITIN SODIUM [ORANGE BOOK]', 'AC-1303', 'CS-4716', 'NC00556', '(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Sodium Salt', 'AS-56725', 'Sodium (6R-cis)-3-((carbamoyloxy)methyl)-7-methoxy-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'C3602', 'C-2480', 'C08106', 'D00913', 'A821839', '(R)-4-ISOPROPYL-5,5-DIPHENYL-2-OXAZOLIDINONE', 'Q27106110', 'Cefoxitin sodium salt, Antibiotic for Culture Media Use Only', '(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[420]oct-2-ene-2-carboxylic Acid Sodium Salt', 'Monosodium  (6R,7R)-3-carbamoyloxymethyl-7-methoxy-8-oxo-7-((thiophen-2-ylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', 'cefoxitin', 'Cefoxitin (sodium)', '33564-30-6']	427.050792	0.0438900000000007	both	mcedrug	pluskal_fda_drugs_5005_L13_id
KJHKTHWMRKYKJE-SUGCFTRWSA-N	KJHKTHWMRKYKJE	Cc1c(OCC(=O)NC(Cc2ccccc2)C(O)CC(Cc2ccccc2)NC(=O)C(C(C)C)N2CCCNC2=O)c(C)ccc1	Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCCNC2=O)c(C)ccc1	Lopinavir	['Lopinavir', '192725-17-0', 'ABT-378', 'Aluviran', 'Koletra', 'ABT 378', 'A-157378.0', 'A 157378.0', 'Lopinavirum', 'CHEBI:31781', 'Lopinavir-', 'A-157378-0', 'RS-346', 'DTXSID8046456', 'UNII-2494G1JF75', 'HSDB 8138', 'Lopinavir, (s-(2s,4s,5s))-', '(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide', '(S)-N-((2S,4S,5S)-5-(2-(2,6-dimethylphenoxy)acetamido)-4-hydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide', '2494G1JF75', '(alphaS)-Tetrahydro-N-((alphaS)-alpha-((2S,3S)-2-hydroxy-4-phenyl-3-(2-(2,6-xylyloxy)acetamido)butyl)phenethyl)-alpha-isopropyl-2-oxo-1(2H)-pyrimidineacetamide', 'LPV', 'DTXCID6026456', 'KALETRA COMPONENT LOPINAVIR', 'A 157378', 'LOPINAVIR COMPONENT OF KALETRA', 'N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE', 'NCGC00164576-02', 'LOPINAVIR (MART.)', 'LOPINAVIR [MART.]', 'LOPINAVIR (USP-RS)', 'LOPINAVIR [USP-RS]', 'LOPINAVIR (EP MONOGRAPH)', 'LOPINAVIR [EP MONOGRAPH]', 'LOPINAVIR (USP MONOGRAPH)', 'LOPINAVIR [USP MONOGRAPH]', '(2S)-N-[(1S,3S,4S)-1-benzyl-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide', 'SMR002529581', 'CAS-192725-17-0', 'C37H48N4O5', 'ABT378', 'MFCD22628840', '1mui', '2qhc', '2rkf', '2rkg', '3ogq', 'Lopinavir [USAN:USP:INN:BAN]', 'AIDS032937', 'Lopinavir, Bio-X', '(2S)-N-((1S,3S,4S)-1-benzyl-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenylpentyl)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide', '(2S)-N-[(1S,3S,4S)-1-benzyl-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide', '(alphaS)-Tetrahydro-N-[(alphaS)-alpha-[(2S,3S)-2-hydroxy-4-phenyl-3-[2-(2,6-xylyloxy)acetamido]butyl]phenethyl]-alpha-isopropyl-2-oxo-1(2H)-pyrimidineacetamide', 'Lopinavir & PLGA', 'Kaletra (LPV+RTV)', '2o4s', '2q5k', '4l1a', 'LOPINAVIR [INN]', 'LOPINAVIR [JAN]', 'LOPINAVIR [MI]', 'LOPINAVIR [USAN]', 'LOPINAVIR [VANDF]', 'Lopinavir (ABT-378)', 'CHEMBL729', 'LPV & AAG', 'LOPINAVIR [WHO-DD]', 'LOPINAVIR [WHO-IP]', 'Lopinavir (JAN/USP/INN)', 'SCHEMBL21775', 'LOPINAVIR [EMA EPAR]', '(1S-(1R*(R*),3R*,4R*))-N-(4-(((2,6-Dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetamide', '(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide', 'MLS003915624', 'MLS004774152', 'MLS006011206', 'ABT-378; LOPINAVIR', 'ABT-378/r', 'LOPINAVIR [ORANGE BOOK]', 'GTPL11504', 'J05AE06', 'KJHKTHWMRKYKJE-SUGCFTRWSA-N', 'BCPP000184', 'LOPINAVIRUM [WHO-IP LATIN]', 'EX-A4008', 'Tox21_112204', 'BDBM50180655', 'HB7108', 'Lopinavir & alpha1-acid glycoprotein', 's1380', 'AKOS025243115', 'Tox21_112204_1', 'BCP9000857', 'CCG-270285', 'CS-2077', 'DB01601', 'KS-1436', 'Lopinavir 100 microg/mL in Acetonitrile', 'NCGC00164576-01', 'NCGC00164576-03', 'NCGC00164576-04', '(2S)-N-[(2R,4S,5S)-5-[[2-(2,6-DIMETHYLPHENOXY)ACETYL]AMINO]-4-HYDROXY-1,6-DIPHENYL-HEXAN-2-YL]-3-METHYL-2-(2-OXO-1,3-DIAZINAN-1-YL)BUTANAMIDE', '(alphaS)-N-[(1S,3S,4S)-4-[[2-(2,6-Dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetamide', '1(2H)-Pyrimidineacetamide, N-((1S,3S,4S)-4-(((2,6-dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahyrdo-alpha-1-methylethyl)-2-oxo-, (alphaS)-', 'BL164636', 'HY-14588', 'L0377', 'NS00008581', 'SW219767-1', 'D01425', 'AB01274785-01', 'AB01274785_02', 'EN300-7402887', 'A813594', 'Q422585', 'SR-01000931910', 'J-521653', 'SR-01000931910-2', 'A-1573780', 'BRD-K99451608-001-02-4', 'Z2235801862', '(1S-(1R*(R*),3R*,4R*))-N-(4-(((2,6-DIMETHYLPHENOXY)ACETYL)AMINO)-3-HYDROXY-5-PHENYL-1-(PHENYLMETHYL)PENTYL)TETRAHYDRO-.ALPHA.-(1-METHYLETHYL)-2-OXO-1(2H)-PYRIMIDINEACETAMIDE', '(2S)-N-[(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide', '1(2H)-Pyrimidineacetamide, N-[(1S,3S,4S)-4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-.alpha.-(1-methylethyl)-2-oxo-, (aS)-', '1(2H)-Pyrimidineacetamide, N-[(1S,3S,4S)-4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-, (alphaS)- (9CI)', '1(2H)-pyrimidineacetamide, N-[(1S,3S,4S)-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-, (alphaS)-', '1(2H)-Pyrimidineacetamide, N-[4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-, [1S-[1R*(R*),3R*,4R*]]-', 'Lopinavir', 'Lopinavir', '192725-17-0']	628.362471	3.646890000000001	both	mcedrug	pluskal_fda_drugs_5005_L13_id
PQXKDMSYBGKCJA-CVTJIBDQSA-N	PQXKDMSYBGKCJA	O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1	O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1	Lurasidone	['Lurasidone', '367514-87-2', 'Lurasidone [INN]', 'lurasidona', 'lurasidonum', '(3aR,4S,7R,7aS)-2-((1R,2R)-2-(4-(1,2-Benzothiazol-3-yl)piperazin-1-ylmethyl)cyclohexylmethyl)hexahydro-4,7-methano-2H-isoindole-1,3-dione', 'UNII-22IC88528T', 'CHEBI:70735', 'HSDB 8228', '22IC88528T', 'SM13496', '(3aR,4S,7R,7aS)-2-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', '(3aR,4S,7R,7aS)-2-(((1R,2R)-2-((4-(1,2-benzothiazol-3-yl)piperazin-1-yl)methyl)cyclohexyl)methyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', '(3aR,4S,7R,7aS)-2-((1R,2R)-2-(4-(1,2-Benzisothiazol-3-yl)piperazin-1-ylmethyl)cyclohexylmethyl)hexahydro-4,7-methano-2H-isoindole-1,3-dione', '(3aR,4S,7R,7aS)-2-{(1R,2R)-2-(4-(1,2-Benzisothiazol-3-yl)piperazin-1-ylmethyl)cyclohexylmethyl}hexahydro-4,7-methano-2H-isoindole-1,3-dione', '(3aR,4S,7R,7aS)-2-{(1R,2R)-2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-ylmethyl]cyclohexylmethyl}hexahydro-4,7-methano-2H-isoindole-1,3-dione', 'PS34 - Lurasidone', 'SM13,496', 'LURASIDONE [MI]', 'SM 13,496', 'SM-13,496', 'LURASIDONE [VANDF]', 'LURASIDONE [WHO-DD]', 'N-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinylmethyl)-1-cyclohexylmethyl)-2,3-bicyclo(2.2.1)heptanedicarboximide', 'SCHEMBL677525', 'GTPL7461', 'CHEMBL1237021', 'BDBM85222', 'DTXSID40870340', 'EX-A504', 'N05AE05', 'PQXKDMSYBGKCJA-CVTJIBDQSA-N', 'HMS3886A20', 'AMY32530', 'PDSP2_001043', 's5714', 'AKOS037643746', 'CCG-269635', 'DB08815', 'EX-3124', 'NCGC00386382-03', 'SM-13496SM13496', 'AS-35077', 'CAS_441351-20-8', 'L0280', 'NS00069589', 'AB01566875_01', 'EN300-20605510', 'Q416992', 'J-521660', '(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', '(1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0,2,6]decane-3,5-dione', '(1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0?,?]decane-3,5-dione', '(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', 'Lurasidone (Hydrochloride)', '367514-88-3', 'Lurasidone', 'Lurasidone (Hydrochloride)', '367514-88-3']	492.255897	3.4467700000000026	positive	mcedrug	pluskal_fda_drugs_5005_L14_id
XLFWDASMENKTKL-UHFFFAOYSA-O	XLFWDASMENKTKL	CCOC(=O)Nc1c[n+](N2CCOCC2)no1	CCOC(=O)Nc1c[n+](N2CCOCC2)no1	molsidomine	['molsidomine', 'Coruno', 'Morial', '188472-37-9', 'SR-01000003151', 'N-Carboxy-3-morpholinosydnonimine ethyl ester', 'N-(Ethoxycarbonyl)-3-(4-morpholinyl)sydnone imine', 'Sydnone imine, N-carboxy-3-morpholino-, ethyl ester', 'KBio3_002188', 'Spectrum_000276', 'Prestwick0_000547', 'Prestwick1_000547', 'Prestwick2_000547', 'Spectrum2_001178', 'Spectrum3_001384', 'Spectrum4_000808', 'Spectrum5_001515', 'Lopac0_000725', 'BSPBio_002968', 'KBioGR_001295', 'KBioSS_000756', 'DivK1c_000603', 'SPBio_001195', 'SPBio_002514', 'SCHEMBL7804448', 'SCHEMBL12192334', 'KBio1_000603', 'KBio2_000756', 'KBio2_003324', 'KBio2_005892', 'DTXSID60860349', 'CHEBI:114179', 'NINDS_000603', 'XLFWDASMENKTKL-UHFFFAOYSA-N', 'IDI1_000603', 'NCGC00018265-01', 'N-Ethoxycarbonyl-3-morpholinylsydnone imine', 'N-Carboxy-3-morpholinosynonimine ethyl ester', 'SR-01000946621', 'CU-00000000395-1', 'SR-01000003151-2', 'SR-01000003151-4', 'SR-01000946621-1', 'BRD-K63861289-001-03-0', 'Q27195206', 'Molsidomine, European Pharmacopoeia (EP) Reference Standard', '1,2,3-Oxadiazolium, 5-[(ethoxycarbonyl)amino]-3-(4-morpholinyl)-', 'SIN-10;Morsydomine', 'Molsidomin', 'CHEBI:31861', 'XLFWDASMENKTKL-NTMALXAHSA-N', 'HMS3369H14', 'HMS3373B04', 'Molsidomine 1.0 mg/ml in Methanol', 'AKOS030254869', 'LP00725', 'M2524', 'NS00005132', 'C74337', 'Q408132', '(Z)-5-(ethoxycarbonylimino)-3-morpholino-5H-1,2,3-oxadiazol-3-ium-2-ide', '25717-80-0', 'molsidomine', 'Molsidomine', '25717-80-0']	243.108781	-0.8819099999999989	positive	mcedrug	pluskal_fda_drugs_5005_L14_id
MQXWPWOCXGARRK-UHFFFAOYSA-N	MQXWPWOCXGARRK	NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1	NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1	Reldesemtiv	['Reldesemtiv', '1345410-31-2', 'CK-2127107', 'Reldesemtiv [USAN]', '4S0HBYW6QE', 'Reldesemtiv (USAN)', '1-[2-[[3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide', '1-[2-({[trans-3-Fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methyl}amino)pyrimidin-5-yl]-1H-pyrrole-3- carboxamide', '1H-Pyrrole-3-carboxamide, 1-(2-(((trans-3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl)methyl)amino)-5-pyrimidinyl)-', 'UNII-4S0HBYW6QE', 'RELDESEMTIV [INN]', 'SCHEMBL2566240', 'CHEMBL4297600', 'SCHEMBL12288022', 'SCHEMBL17584804', 'GTPL11801', 'EX-A7873', 'CK-107', 'AKOS040742535', 'DB15256', 'MS-26323', 'CK2127107', 'HY-109121', 'CS-0078343', 'D11363', 'G17462', '1-(2-(((TRANS-3-FLUORO-1-(3-FLUORO-2-PYRIDINYL)CYCLOBUTYL)METHYL)AMINO)-5-PYRIMIDINYL)- 1H-PYRROLE-3-CARBOXAMIDE', '1-(2-(((Trans-3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl)methyl)amino)pyrimidin-5-yl)-1H-pyrrole-3-carboxamide', '1-[2-[[[Trans-3-Fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]amino]-5-pyrimidinyl]-1H-pyrrole-3-carboxamide', 'Reldesemtiv', 'Reldesemtiv', '1345410-31-2']	384.151016	1.70206	positive	mcedrug	pluskal_fda_drugs_5005_L14_id
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N	WBXPDJSOTKVWSJ	Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)[nH]1	Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1	Pemetrexed	['Pemetrexed', '137281-23-3', 'Pemetrexed', 'Pemetrexed', '137281-23-3']	427.149183	0.5931299999999993	positive	mcedrug	pluskal_fda_drugs_5005_L14_id
RKUNBYITZUJHSG-PJPHBNEVSA-N	RKUNBYITZUJHSG	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2	ATROPINE	['ATROPINE', 'dl-Hyoscyamine', '51-55-8', 'Tropine tropate', 'Atropen', 'Atropin', 'dl-Tropyltropate', 'Atropinol', 'Eyesules', 'Isopto-atropine', 'Troyl tropate', 'hyoscyamine', 'Atropina', 'Atropin-flexiolen', '(+,-)-Tropyl tropate', 'Atropin [German]', 'Atropina [Italian]', '(+-)-hyoscyamine', 'Tropine, tropate (ester)', '(+-)-atropine', 'Tropic acid, ester with tropine', '(+/-)-Atropine', '(+/-)-Hyoscyamine', 'CCRIS 3080', 'Atropine (USP)', 'Atropine sulfate', 'Tropic acid, 3-alpha-tropanyl ester', 'Atropinum', 'HSDB 2199', 'DL-Tropanyl 2-hydroxy-1-phenylpropionate', '2-Phenylhydracrylic acid 3-alpha-tropanyl ester', 'AI3-60219', 'beta-Phenyl-gamma-oxypropionsaure-tropyl-ester [German]', 'DL-Tropyl tropate', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester)', 'beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester [German]', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate', 'tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate', 'MLS000069795', 'Tropine tropate;DL-Hyoscyamine', 'DTXSID4020113', 'CHEBI:16684', '7C0697DR9I', '8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate', 'endo-(+/-)-alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester', 'Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3,2,1)oct-3-yl ester, endo-(+-)-', 'NCGC00017333-03', 'SMR000058248', 'alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'AB00694549-11', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-', 'DTXCID20113', 'CAS-51-55-8', 'Atropen (TN)', 'Protamine & Atropine', 'Atropine [USP:BAN]', '5908-99-6', 'EINECS 200-104-8', 'Tropine (+/-)-tropate', 'ropine tropate', 'UNII-7C0697DR9I', '(3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL TROPATE', 'NCGC00159345-02', '3-tropoyloxytropane', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester)', 'ATROPINE [MI]', 'ATROPINE [VANDF]', 'ATROPINUM [HPUS]', 'Opera_ID_1088', 'ATROPINE [MART.]', 'beta-Phenyl-gamma-oxypropionsaure-tropyl-ester', 'ATROPINE [USP-RS]', 'ATROPINE [WHO-DD]', 'bmse000649', 'beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester', 'SCHEMBL2812', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate', 'Atropine, analytical standard', 'GTPL320', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'MLS001148094', 'MLS002695888', 'ATROPINE [GREEN BOOK]', 'ATNAA COMPONENT ATROPINE', 'ATROPINE [EP IMPURITY]', 'ATROPINE [ORANGE BOOK]', 'CHEMBL254656', 'CHEMBL475124', 'CHEMBL517712', 'cid_174174', 'MEGxp0_001878', 'Atropine ((+/-)-Hyoscyamin)', 'ATROPINE [EP MONOGRAPH]', 'ATROPINE [USP MONOGRAPH]', 'ATROPINE, (+/-)-', 'SCHEMBL26698079', 'ACon1_000046', 'CHEBI:78734', 'DUODOTE COMPONENT ATROPINE', '(1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate', 'ATROPINE ((+/-)-)', 'Atropine, >=95.0% (NT)', 'RKUNBYITZUJHSG-SPUOUPEWSA-N', 'ATROPINE COMPONENT OF ATNAA', 'BDBM200229', 'DTXSID601141720', 'HMS2089A16', 'HMS2231G17', 'HMS3259M13', 'BCP15060', 'HY-B1205', 'ATROPINE COMPONENT OF DUODOTE', 'Atropine, >=99% (TLC), powder', 'Tox21_110816', 'Tox21_111590', 'Tox21_200487', '1-alpha-H,5-alpha-H-Tropan-3-alpha-ol (+-)-tropate (ester) (8CI)', 'BDBM50403547', 'MFCD00022622', 's4713', 'AKOS015955538', 'CS-4834', 'DB00572', 'NC00493', 'NCGC00017333-02', 'NCGC00017333-04', 'NCGC00017333-05', 'NCGC00017333-06', 'NCGC00142514-01', 'NCGC00142514-03', 'NCGC00258041-01', 'NCGC00385525-01', 'AS-56020', 'Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-', 'Atropine, meets USP testing specifications', 'C1504', 'FT-0627165', 'C01479', 'D00113', 'Q26272', 'AB00694549-12', 'AB00694549_14', 'rac-tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate', 'BRD-A27290375-001-01-8', 'BRD-A27290375-330-01-1', 'Atropine, European Pharmacopoeia (EP) Reference Standard', 'HOMATROPINE HYDROBROMIDE IMPURITY D [EP IMPURITY]', '1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL (+/-)-TROPATE (ESTER)', '(3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl alpha-(hydroxymethyl)benzeneacetate', '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate', 'Atropine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'rac-(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate', '16175-85-2', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-(3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, ENDO-(+/-)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+/-)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-8-methyl-8-azabicyclo [3.2.1]oct-3-yl ester, endo-(+/-)-', 'ATROPINE', 'Atropine', '51-55-8']	289.167794	1.87619	positive	mcedrug	pluskal_fda_drugs_5005_L14_id
HPHUVLMMVZITSG-LURJTMIESA-N	HPHUVLMMVZITSG	CCC(C(N)=O)N1CCCC1=O	CC[C@@H](C(N)=O)N1CCCC1=O	Levetiracetam	['Levetiracetam', '102767-28-2', 'Keppra', '(S)-2-(2-Oxopyrrolidin-1-yl)butanamide', 'Keppra XR', '(2S)-2-(2-oxopyrrolidin-1-yl)butanamide', 'ucb L059', 'UCB-L 059', 'matever', 'Levetiracetame', 'Levetiracetamum', 'Levroxa', 'Spritam', 'UCB-L059', 'Elepsia', 'Levipil', '(S)-alpha-Ethyl-2-oxo-1-pyrrolidineacetamide', 'Levetiracetam sun', 'Elepsia XR', 'Levetiracetam teva', '(S)-Levetiracetam', 'Levetiracetam accord', 'SIB-S1', 'Levetiracetam actavis', 'Levetiracetam hospira', 'Levesam 500', 'Levetiracetamum [INN-Latin]', '(-)-(S)-alpha-Ethyl-2-oxo-1-pyrrolidineacetamide', 'UCB-22059', 'E Keppra', 'UCB 22059', '1-Pyrrolidineacetamide, alpha-ethyl-2-oxo-, (alphaS)-', 'Levetiracetam [INN]', 'NSC-760119', 'CHEBI:6437', 'Levetiracetam In Sodium Chloride', 'UNII-44YRR34555', 'HSDB 7528', 'AGB-101', 'N03AX14', 'MFCD03265610', '44YRR34555', 'LEVETIRACETAM RATIOPHARM', 'DTXSID9023207', 'LEVETIRACETAM ACTAVIS GROUP', 'Levetiracetam-d3 (contains d0)', '(S)-(-)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide', '1-Pyrrolidineacetamide, alpha-ethyl-2-oxo-, (S)-', 'Levetiracetam [USAN:USP:INN:BAN]', 'NSC 760119', 'etiracetam, S-isomer', 'Levetiracetamum (INN-Latin)', 'LEVETIRACETAM (MART.)', 'LEVETIRACETAM [MART.]', 'LEVETIRACETAM (USP-RS)', 'LEVETIRACETAM [USP-RS]', 'Leviteracetam', 'Torleva', 'LEVETIRACETAM (EP IMPURITY)', 'LEVETIRACETAM [EP IMPURITY]', 'LEVETIRACETAM (EP MONOGRAPH)', 'LEVETIRACETAM (USP IMPURITY)', 'LEVETIRACETAM [EP MONOGRAPH]', 'LEVETIRACETAM [USP IMPURITY]', 'Levetiracetam (USAN:USP:INN:BAN)', 'LEVETIRACETAM (USP MONOGRAPH)', 'LEVETIRACETAM [USP MONOGRAPH]', 'SMR000466303', 'S-isomer Etiracetam', 'Keppra (TN)', 'Etiracetam, S isomer', 'Etiracetam levo-isomer', 'SR-01000759400', 'Roweepra', 'LevetiracetamER', 'KeppraXR', 'Levetiracetam ER', 'E keppra (TN)', 'LEVERTIRACETAM', 'Levetiracetam- Bio-X', 'Levetiracetam Injection', 'etiracetam|levetiracetam', '(S)-2-(2-Oxo-1-pyrrolidinyl)butyramide', 'LevetiracetamLevetiracetam', 'L-059', 'LEVETIRACETAM [MI]', 'LEVETIRACETAM [JAN]', '2(S)-(2-OXOPYRROLIDIN-1-YL)BUTYRAMIDE', 'LevetiracetamExtended-release', 'CHEMBL1286', 'LEVETIRACETAM [HSDB]', 'LEVETIRACETAM [USAN]', 'LEVETIRACETAM [VANDF]', 'MLS000759403', 'MLS001424069', 'MLS006010215', 'BIDD:GT0242', 'Levetiracetam Extended Release', 'SCHEMBL118843', 'LEVETIRACETAM [WHO-DD]', 'DTXCID503207', 'ELEPSIA XR 1000 MG', 'ELEPSIA XR 1500 MG', 'GTPL6826', 'Levetiracetam (JAN/USP/INN)', 'LEVETIRACETAM [EMA EPAR]', 'HPHUVLMMVZITSG-LURJTMIESA-N', 'Levetiracetam, >=98% (HPLC)', 'Levetiracetam, analytical standard', 'HMS2051D07', 'HMS2089L20', 'HMS2235I18', 'HMS3262H11', 'HMS3713P16', 'HMS3884O11', 'Levetiracetam, 1mg/ml in Methanol', 'Pharmakon1600-01502265', 'LEVETIRACETAM [ORANGE BOOK]', 'BCP11856', 'HY-B0106', 'Tox21_500835', 'BDBM50422542', 'NSC760119', 's1356', 'Levetiracetam 1.0 mg/ml in Methanol', 'AKOS015841981', 'AC-1479', 'CCG-100928', 'CS-1854', 'DB01202', 'KS-1176', 'LP00835', 'NC00178', 'SDCCGSBI-0633760.P001', '(2S)-(2-Oxopyrrolidin-1-yl)butyramide', 'NCGC00186028-01', 'NCGC00186028-13', 'NCGC00261520-01', '(S)-2-(2-oxopyrrolidin-1-yl)butyramide', 'BL164623', '(s)-2-(2-oxopyrrolidin-1-yl) butyramide', '(2S)-2-(2-Oxopyrrolidine-1-yl)butyramide', 'AM20070676', 'L0234', 'SW197558-3', 'C07841', 'D00709', 'EN300-244575', 'AB00639945-06', 'AB00639945_07', 'AB00639945_08', '1-Pyrrolidineacetamide, Alpha-ethyl-2-oxo-,(S)-', 'A800616', '(S)-2-(2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE', 'Q-201292', 'SR-01000759400-4', 'SR-01000759400-5', '(2S)-2-(2-oxopyrrolidin-1-yl)butanamide;Levetiracetam', 'Z1255435426', '(ALPHAS)-ALPHA-ETHYL-2-OXO-1-PYRROLIDINEACETAMIDE', '(-)-(S)-.ALPHA.-ETHYL-2-OXO-1-PYRROLIDINEACETAMIDE', '1-Pyrrolidineacetamide, .alpha.-ethyl-2-oxo-, (.alpha.S)-', 'Levetiracetam, European Pharmacopoeia (EP) Reference Standard', 'Levetiracetam, United States Pharmacopeia (USP) Reference Standard', '(-)-(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide (2S)-2-(2-Oxo-pyrrolidin-1-yl)butanamide', 'Levitiracetam, Pharmaceutical Secondary Standard; Certified Reference Material', 'Levetiracetam', 'Levetiracetam', '102767-28-2']	170.105528	-0.1272999999999999	missing	mcedrug	pluskal_fda_drugs_5005_L14_id
NSVFSAJIGAJDMR-UHFFFAOYSA-N	NSVFSAJIGAJDMR	CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1	CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1	Efonidipine	['Efonidipine', '111011-63-3', 'Efonidipine [INN]', '40ZTP2T37Q', 'DTXSID9043988', 'NZ-105', 'Efonidipine (INN)', 'NCGC00182046-01', '2-(Benzyl(phenyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', 'UNII-40ZTP2T37Q', '( inverted exclamation markA)-2-[benzyl (phenyl) amino] ethyl 1,4-dihydro-2,6- dimethyl-5-(5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorinan-2-yl)-4-(3-nitrophenyl)-3-pyridinecarboxylate hydrochloride ethano', '2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', 'EFONIDIPINE [MI]', 'SCHEMBL49637', '(+/-)-EFONIDIPINE', 'EFONIDIPINE [WHO-DD]', 'NZ-105 (efonidipine HCl)', 'CHEMBL2074922', 'DTXCID7023988', 'GTPL12565', 'CHEBI:146221', 'HMS3886A09', 'BCP14772', 'EX-A3998', 'Tox21_113418', 'AC-389', 's4977', 'AKOS015967143', 'CCG-270291', 'CS-3623', 'DB09235', '( inverted exclamation markA)-Efonidipine', '2-(N-Benzylanilino)ethyl (+-)-1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-5-phosphononicotinate, cyclic 2,2-dimethyltrimethylene ester', '3-Pyridinecarboxylic acid,5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-[phenyl(phenylmethyl)amino]ethyl ester', 'HY-12502', 'CAS-111011-63-3', 'FT-0748191', 'D07886', 'Q5347555', '2-(Benzyl(phenyl)amino)ethyl5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-(N-BENZYLANILINO)ETHYL (+/-)-1,4-DIHYDRO-2,6-DIMETHYL-4-(M-NITROPHENYL)-5-PHOSPHONONICOTINATE, CYCLIC 2,2-DIMETHYLTRIMETHYLENE ESTER', '2-(N-Benzylanilino)ethyl (- )-1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-5-phosphononicotinate, cyclic 2,2-dimethyltrimethylene ester.', '2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2$l^{5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2|E?-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda(5)-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '2-[benzyl(phenyl)amino]ethyl-5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate', '3-PYRIDINECARBOXYLIC ACID, 5-(5,5-DIMETHYL-2-OXIDO-1,3,2-DIOXAPHOSPHORINAN-2-YL)-1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 2-(PHENYL(PHENYLMETHYL)AMINO)ETHYL ESTER', 'Efonidipine (hydrochloride monoethanolate)', '111011-76-8', 'Efonidipine', 'Efonidipine (hydrochloride monoethanolate)', '111011-76-8']	631.244737	6.432560000000008	both	mcedrug	pluskal_fda_drugs_5005_L14_id
JGSARLDLIJGVTE-MBNYWOFBSA-N	JGSARLDLIJGVTE	CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	penicillin g	"['penicillin g', 'Benzylpenicillin', '61-33-6', 'Benzyl penicillin', 'Benzylpenicillinic acid', 'Free penicillin II', 'Pencillin G', 'Benzylpenicillin G', 'Dropcillin', 'Free penicillin G', 'Gelacillin', 'Liquacillin', 'Pharmacillin', 'Pradupen', 'Cilopen', 'Bencilpenicilina', 'Specilline G', 'Benzylpenicillinum', 'Cilloral', 'Cosmopen', 'Pfizerpen', 'Benzylpenicilline', 'Free benzylpenicillin', 'Benzopenicillin', 'bensylpenicillin', '(5R,6R)-Benzylpenicillin', '6-(2-Phenylacetamido)penicillanic acid', 'Penicillin, (phenylmethyl)-', 'benzyl benicillin', 'Galofak', 'Compocillin G', 'Penicillin-G potassium', 'CHEBI:18208', 'HSDB 3166', 'Benzylpenicillinum [Latin]', 'Penicillinic acid, (phenylmethyl)-', 'Phenylacetamidopenicillanic acid', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'EINECS 200-506-3', 'UNII-Q42T66VG0C', 'NSC 193396', 'BRN 0044740', 'Q42T66VG0C', '(Phenylmethyl)penicillin', 'Benzyl-6-aminopenicillinic acid', 'Penicillinic acid, benzyl-', 'NSC-193396', 'DTXSID5046934', 'Ursopen', 'J01CE01', '4-27-00-05861 (Beilstein Handbook Reference)', '(Phenylmethyl)penicillinic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)- (2S-(2alpha,5alpha,6beta))-', 'Benzylpenicillin (INN)', 'Benzylpenicillinum (Latin)', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-', 'BENZYLPENICILLIN [INN]', 'BENZYLPENICILLIN (MART.)', 'BENZYLPENICILLIN [MART.]', 'Cillora', 'PenicillinG', 'Bencilpenicilina [Spanish]', 'Benzylpenicilline [French]', 'Benzylpenicillin [INN:BAN]', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2alpha,5alpha,6beta)]-', 'SMR000538912', 'PHENOXYMETHYLPENICILLIN IMPURITY A (EP IMPURITY)', 'PHENOXYMETHYLPENICILLIN IMPURITY A [EP IMPURITY]', 'NSC193396', 'Penicillin,(S)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-', 'PENICILLIN-G', 'NSC131815', 'Spectrum_000933', 'CHEMBL29', 'Prestwick0_001078', 'Prestwick1_001078', 'Prestwick2_001078', 'Prestwick3_001078', 'Spectrum2_000518', 'Spectrum3_000542', 'Spectrum4_000471', 'Spectrum5_001108', 'Epitope ID:114070', 'PENICILLIN G [MI]', 'SCHEMBL3783', 'PENICILLIN G [HSDB]', 'BSPBio_001096', 'BSPBio_002183', 'KBioGR_000942', 'KBioSS_001413', 'PENICILLIN G [VANDF]', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-(2alpha,5alpha,6beta))-', 'MLS000766897', 'MLS001032123', 'MLS001173382', 'DivK1c_000316', 'SPBio_000475', 'SPBio_002998', 'BPBio1_001206', 'GTPL4796', 'DTXCID3026934', 'KBio1_000316', 'KBio2_001413', 'KBio2_003981', 'KBio2_006549', 'KBio3_001683', 'BENZYLPENICILLIN [WHO-DD]', 'NINDS_000316', 'GLXC-25718', 'HMS2875L09', '(2S,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', 'HY-N7139', 'BDBM50022787', 'Phenylacetyl-6-aminopenicillanic acid', 'AKOS005203091', 'DB01053', 'IDI1_000316', 'NCGC00159348-02', 'NCGC00159348-03', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6- (2-phenylacetamido)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-', 'SBI-0051476.P003', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-', 'Bicillin (*Benzathine Salt, Tetrahydrate*)', 'CS-0013727', 'NS00068016', 'C05551', 'D02336', '(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]', 'A833169', 'EN300-19631164', 'Q258450', 'W-109262', 'Benzylpenicillin 1000 microg/mL in Acetonitrile:Water', 'BRD-K55191674-236-03-7', 'BRD-K55191674-237-02-7', 'BRD-K55191674-237-12-6', 'Benzylpenicillin, Antibiotic for Culture Media Use Only', '2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid', 'PHENOXYMETHYLPENICILLIN POTASSIUM IMPURITY A [EP IMPURITY]', 'PHENOXYMETHYLPENICILLIN (BENZATHINE) TETRAHYDRATE IMPURITY A [EP IMPURITY]', '(+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-[(PHENYLACETYL)AMINO]-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid anion (Penicillin G)', '3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-', '4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-, (2S,5R,6R)-', '41372-02-5', 'Penicillin G benzathine tetrahydrate', 'UNII-RIT82F58GK', 'RIT82F58GK', 'Penicillin G benzathine (USP)', 'Penicillin G benzathine [USP]', 'Penicillin G benzathine (tetrahydrate)', 'DTXSID00194317', 'Benzylpenicillin benzathine hydrate', ""(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid compound with N,N'-dibenzylethylenediamine (2:1), tetrahydrate"", ""N,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;tetrahydrate"", 'BICILLIN C-R COMPONENT PENICILLIN G BENZATHINE', 'PENICILLIN G BENZATHINE COMPONENT OF BICILLIN C-R', 'PENICILLIN G BENZATHINE (USP-RS)', 'PENICILLIN G BENZATHINE [USP-RS]', 'BENZATHINE BENZYLPENICILLIN (MART.)', 'BENZATHINE BENZYLPENICILLIN [MART.]', 'PENICILLIN G BENZATHINE (USP IMPURITY)', 'Penicillin G benzathine [USAN]', 'PENICILLIN G BENZATHINE [USP IMPURITY]', 'PENICILLIN G BENZATHINE (USP MONOGRAPH)', 'PENICILLIN G BENZATHINE [USP MONOGRAPH]', 'Permapen (TN)', 'Wycillin (TN)', 'Penicillin, Benzathine', 'Bicillin L-A (TN)', 'Benzathine, Penicillin G', 'Benzylpenicillin, Benzathine', 'CHEMBL3989515', 'HY-N7139B', 'DTXCID10116808', 'Benzathine penicilline G tetrahydrate 100 microg/mL in Acetonitrile', 'PENICILLIN G BENZATHINE [MI]', 'PENICILLIN G BENZATHINE [VANDF]', 'MS-31831', 'Benzylpenicillin benzathine hydrate (JP17)', 'CS-0092782', 'PENICILLIN G BENZATHINE [GREEN BOOK]', 'PENICILLIN G BENZATHINE [ORANGE BOOK]', 'D02157', 'G12405', 'BENZYLPENICILLIN BENZATHINE HYDRATE [JAN]', 'Q27288139', 'Benzathine penicilline G tetrahydrate, VETRANAL(TM), analytical standard', ""4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-(2S,5R,6R)-, compd. with N,N'-bis(phenylmethyl)-1,2-ethanediamine (2:1)"", ""4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-(2S-(2alpha,5alpha,6beta))-, compd. with N,N'-bis(phenylmethyl)-1,2-ethanediamine (2:1)"", 'penicillin g', 'Penicillin G benzathine (tetrahydrate)', '41372-02-5']"	334.098728	0.8060899999999998	both	mcedrug	pluskal_fda_drugs_5005_L14_id
YZBLFMPOMVTDJY-LSGXYNIPSA-N	YZBLFMPOMVTDJY	CON=C1CC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)OC(C(C)=CC(C)C)C1C	CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C	Moxidectin	"['Moxidectin', '113507-06-5', 'ProHeart 6', 'Moxidectina', 'Moxidectine', 'Moxidectinum', 'UNII-NGU5H31YO9', 'NGU5H31YO9', 'Moxidectine [INN-French]', 'Moxidectinum [INN-Latin]', 'Moxidectina [INN-Spanish]', 'NSC-760424', 'CL 301,423', 'CL-301,423', 'DTXSID5037577', 'ADVOCATE COMPONENT MOXIDECTIN', 'NSC 760424', ""(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"", 'MOXIDECTIN COMPONENT OF ADVOCATE', 'Moxidectine (INN-French)', 'Moxidectinum (INN-Latin)', 'Moxidectina (INN-Spanish)', 'MOXIDECTIN (MART.)', 'MOXIDECTIN [MART.]', 'MOXIDECTIN (USP-RS)', 'MOXIDECTIN [USP-RS]', 'Milbemycin B', 'MOXIDECTIN (USP MONOGRAPH)', 'MOXIDECTIN [USP MONOGRAPH]', 'MOXIDECTIN (EMA EPAR VETERINARY)', 'MOXIDECTIN [EMA EPAR VETERINARY]', '(6R,25S)-5-O-Demethyl-28-deoxy-25-((E)-1,3-dimethyl-1-butenyl)-6,28-epoxy-23-oxomilbemycin B 23-(E)-(O-methyloxime)', 'MOXIDECTIN FOR VETERINARY USE (EP MONOGRAPH)', 'MOXIDECTIN FOR VETERINARY USE [EP MONOGRAPH]', 'DTXCID3017577', 'Tauramox', 'Moxidectin [USAN:INN:BAN]', 'ProHeart', 'Quest Gel', 'Moxidectin EP L', 'Moxidectin (TN)', '(6R,25S)-5-O-Demethyl-28-deoxy-25-[(E)-1,3-dimethyl-1-butenyl]-6,28-epoxy-23-oxomilbemycin B 23-(E)-(O-methyloxime)', 'ProHeart 12', 'CORAXIS', 'MOXIDECTIN [MI]', 'Moxidectin (USP/INN)', 'MOXIDECTIN [INN]', 'MOXIDECTIN [USAN]', 'MOXIDECTIN [WHO-DD]', 'Moxidectin for veterinary use', 'Cydectin Oral Drench for Sheep', 'MOXIDECTIN [GREEN BOOK]', 'CHEMBL2104415', 'MOXIDECTIN [ORANGE BOOK]', 'SCHEMBL13112872', 'P02CX03', 'CHEBI:183811', 'HY-B0777', 'MFCD00866560', 's3713', 'AKOS025401990', 'CCG-270317', 'DB11431', ""(2aE,4E,5'R,6R,6'S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-6'-((E)-1,3-Dimethyl-1-butenyl)-5',6,6',7,10,11,14,15,17a,20,20a,20b-dodecahydro-20,20b-dihydroxy-5',6,8,19-tetramethylspiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-4',17(3'H)-dione 4'-(E)-(O-methyloxime)"", 'AC-27773', 'AS-17881', 'CL-301423', 'M3136', 'D05084', 'Moxidectin, VETRANAL(TM), analytical standard', 'EN300-7360918', 'Cydectin (moxidectin) Pour-On for Beef and Dairy Cattle', 'Moxidectin, European Pharmacopoeia (EP) Reference Standard', 'Moxidectin, United States Pharmacopeia (USP) Reference Standard', 'Moxidectin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Moxidectin for system suitability, European Pharmacopoeia (EP) Reference Standard', ""(1'R,2R,4E,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one"", 'Milbemycin B, 5-O-demethyl-28-deoxy-25-((1E)-1,3-dimethyl-1-butenyl)-6,28-epoxy-23-(methoxyimino)-, (6R,23E,25S)-', 'Milbemycin B, 5-O-demethyl-28-deoxy-25-(1,3-dimethyl-1-butenyl)-6,28-epoxy-23-(methoxyimino)-, (6R,23E,25S(E))-', 'MILBEMYCIN B, 5-O-DEMETHYL-28-DEOXY-25-(1,3-DIMETHYL-1-BUTENYL)-6,28-EPOXY-23-(METHOXYIMINO)-,(6R,23E,25S(E))-', 'Moxidectin', 'Moxidectin', '113507-06-5']"	639.377118	5.728900000000007	positive	mcedrug	pluskal_fda_drugs_5005_L15_id
FIHJKUPKCHIPAT-AHIGJZGOSA-N	FIHJKUPKCHIPAT	CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4	C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	Artesunate	['Artesunate', 'Artesunic acid', 'Arsumax', 'Plasmotrin', 'Qinghaozhi', 'Saphnate', '88495-63-0', 'Artesunatum', 'Arinate', 'Dihydroqinghasu hemsuccinate', 'Zysunate', 'Arsuamoon', 'Artesunato', 'Asumax', 'Gsunate Forte', 'Artesunata', 'Cosinate', 'Armax 200', 'Plasmotrim', 'CHEBI:63918', 'Dihydroqinghaosu hemisuccinate', 'UNII-60W3249T9M', 'HSDB 7458', 'LJPC-0118', 'WR 256283', '.alpha.-artesunic acid', 'Quinghaosu reduced succinate ester', 'Succinyl dihydroartemisinin', 'Artesunatum [INN-Latin]', 'Dihydroartemisinine-12alpha-succinate', 'Artesunato [INN-Spanish]', '60W3249T9M', 'NSC-712571', 'DTXSID3042681', 'Butanedioic acid, 1-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester', 'WR-256283', 'Artesunatum (INN-Latin)', 'Artesunato (INN-Spanish)', 'ARTESUNATE (MART.)', 'ARTESUNATE [MART.]', 'ARTESUNATE (USP-RS)', 'ARTESUNATE [USP-RS]', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol, hydrogen succinate', 'cosunate', 'Artesunate [USAN]', '3R,5AS,6R,8AS,9R,10S,12R,12AR)-3,6,9-TRIMETHYLDECAHYDRO-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL HYDROGEN BUTANEDIOATE', '4-oxo-4-(((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)butanoic acid', '4-OXO-4-(3R,5AS,6R,8AS,9R,10S,12R,12AR)-3,6,9-TRIMETHYLDECAHYDRO-3,12-EPOXYPYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL HYDROGEN BUTANEDIOATE', '4-oxo-4-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]oxy}butanoic acid', 'Artesunate [INN]', 'Butanedioic acid, mono((3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-yl) ester', 'DTXCID20819893', 'Artsuna', 'Nuartez', 'Artesunate [USAN:INN:BAN]', 'D95', 'ARTESUNATE [MI]', 'ARTESUNATE [HSDB]', 'ARTESUNATE [VANDF]', 'ARTESUNATE [WHO-DD]', 'ARTESUNATE [WHO-IP]', 'MLS006011590', 'CHEMBL361497', 'GTPL9956', 'ARTESUNATE [ORANGE BOOK]', 'SCHEMBL14552891', 'P01BE03', 'FIHJKUPKCHIPAT-AHIGJZGOSA-N', 'ARTESUNATUM [WHO-IP LATIN]', '4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid', 'HY-N0193', 'STR09744', 'BDBM50248021', 'AKOS037515734', 'CS-8151', 'DB09274', 'NCGC00164600-10', 'NCGC00164600-15', 'Butanedioic acid, mono((5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-yl) ester', 'SMR002499399', 'NS00099352', 'DIHYDROARTEMISININE-12.ALPHA.-SUCCINATE', 'EN300-6482026', 'Q707939', 'BRD-K54634444-001-05-9', 'WR-256283;ART;Armax 200;SM-804;HSDB-7458', '4-Oxo-4-(((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano(4,3-j)-1,2-benzodioxepin-10-yl hydrogen butanedioate', '4-oxo-4-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0?,(1)(3).0?,(1)(3)]hexadecan-10-yl]oxy}butanoic acid', '4-oxo-4-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy}butanoic acid', 'BUTANEDIOIC ACID, MONO(DECAHYDRO-3,6,9-TRIMETHYL-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL) ESTER, (3R-(3.ALPHA.,5A.BETA.,6.BETA.,8A.BETA.,9.ALPHA.,10.BETA.,12.BETA.,12AR*))-', 'BUTANEDIOIC ACID, MONO(DECAHYDRO-3,6,9-TRIMETHYL-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL) ESTER, (3R-(3alpha,5Abeta,6beta,8Abeta,9alpha,10beta,12beta,12AR*))-', 'Artesunate', 'Artesunate', '88495-63-0']	384.178418	2.6024000000000003	missing	mcedrug	pluskal_fda_drugs_5005_L15_id
XPSQPHWEGNHMSK-SECBINFHSA-N	XPSQPHWEGNHMSK	CNC1CCc2c(C1)c1c(ccc(C(N)=O)c1)[nH]2	CN[C@@H]1CCc2c(C1)c1c(ccc(C(N)=O)c1)[nH]2	Frovatriptan	['Frovatriptan', 'Frova', '158747-02-5', 'Miguard', 'Allergo filmtabletten', 'HSDB 7363', 'UNII-H82Q2D5WA7', 'Frovatriptan (INN)', 'H82Q2D5WA7', '(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide', '(R)-5,6,7,8-Tetrahydro-6-(methylamino)carbazole-3-carboxamide', 'CHEMBL1279', 'DTXSID0023080', '(3R)-3-(methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide', '1H-Carbazole-6-carboxamide, 2,3,4,9-tetrahydro-3-(methylamino)-, (3R)-', 'Allegro', 'FROVATRIPTAN [INN]', '1H-Carbazole-6-carboxamide, 2,3,4,9-tetrahydro-3-(methylamino)-, (R)-', 'SB 209509', 'FROVATRIPTAN (MART.)', 'FROVATRIPTAN [MART.]', 'Auradol', 'Rilamig', 'R-Frovatriptan', 'Frovatriptan [INN:BAN]', 'frovatriptanum', '3-methylamino-6-carboxamido-1,2,3,4-tetrahydrocarbazole', 'SB-209509', 'FROVATRIPTAN [MI]', 'FROVATRIPTAN [HSDB]', 'Allergo filmtabletten (TN)', '(R)-Frovatriptan;SB209509;SB-209509;SB 209509', 'FROVATRIPTAN [VANDF]', 'BIDD:PXR0142', 'SCHEMBL34410', 'FROVATRIPTAN [WHO-DD]', 'DTXCID703080', 'GTPL7191', 'N02CC07', 'CHEBI:134991', 'HY-B1658', 'BDBM50073689', 'DB00998', 'NCGC00408835-01', 'CS-0013614', 'NS00007851', 'D07997', 'EN300-24114152', 'Q410195', '(3R)-3-(methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboximidic acid', '(R)-6-Methylamino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid amide', '158930-17-7', 'Frovatriptan succinate hydrate', 'Frovatriptan Succinate monohydrate', 'Frovatriptan succinate [USAN]', 'Frovelan', 'Frovatriptan (succinate hydrate)', 'VML 251', 'SB 209509-AX', 'D28J6W18HY', 'DTXSID2049056', 'SB 209509 AX', 'NCGC00183880-01', 'butanedioic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;hydrate', '(+)-(R)-2,3,4,9-Tetrahydro-3-(methylamino)-1H-carbazole-6-carboxamide butanedioate (1:1), monohydrate', '(+)-(R)-5,6,7,8-Tetrahydro-6-(methylamino)carbazole-3-carboxamide succinate (1:1), monohydrate', 'Frovatriptan succinate (USAN)', '(R)-3-(Methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide succinate hydrate', 'Frova (TN)', 'SCHEMBL2321442', 'CHEMBL2138684', 'DTXCID7028982', 'HY-B1658A', 'CUETXFMONOSVJA-KLQYNRQASA-N', 'Tox21_113606', 'AKOS030241886', 'butanedioic acid,(6R)-6-methylamino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;hydrate', 'MS-26200', 'FROVATRIPTAN SUCCINATE [ORANGE BOOK]', 'CAS-158930-17-7', 'CS-0021309', 'D04264', 'FROVATRIPTAN SUCCINATE MONOHYDRATE [MI]', 'G13944', 'FROVATRIPTAN SUCCINATE MONOHYDRATE [WHO-DD]', 'Frovatriptan succinate monohydrate, >=97% (HPLC)', 'J-009548', 'Q27276007', 'Frovatriptan succinate, United States Pharmacopeia (USP) Reference Standard', 'Frovatriptan', 'Frovatriptan (succinate hydrate)', '158930-17-7']	243.137162	0.7509499999999998	positive	mcedrug	pluskal_fda_drugs_5005_L15_id
RUOKEQAAGRXIBM-GFCCVEGCSA-N	RUOKEQAAGRXIBM	C#CCNC1CCc2ccccc21	C#CCN[C@@H]1CCc2ccccc21	rasagiline	['rasagiline', '136236-51-6', '(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine', 'Azilect', '(R)-N-2-Propynyl-1-indanamine', '(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine', '1-Indanamine, N-2-propynyl-, (R)-', 'TV-1030', 'Azilect (TN)', 'RAS', 'CHEMBL887', 'NSC-759639', '(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)-', '(1R)-N-propargylindan-1-amine', 'CHEBI:63620', '003N66TS6T', '(R)-Indan-1-yl-prop-2-ynyl-amine', 'Rasagiline [INN]', '(R)-N-(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine', '(R)-2,3-dihydro-N-2-propynyl-1H-inden-1-amine', '(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine', 'TVP1012', 'Rasagiline [USAN]', '(R)-(+)-Rasagiline', 'Rasagiline [USAN:INN]', 'UNII-003N66TS6T', 'MFCD00866571', 'HSDB 7699', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)', 'TV 1030', 'RASAGILINE [MI]', 'Rasagiline (USAN/INN)', 'RASAGILINE [HSDB]', 'RASAGILINE [VANDF]', 'RASAGILINE [WHO-DD]', 'SCHEMBL74699', 'MLS006012042', 'N-propargyl-1-(R)aminoindan', 'RASAGILINE [EMA EPAR]', 'GTPL6641', 'SCHEMBL2029054', 'DTXSID3041112', 'RASAGILINE [ORANGE BOOK]', 'BDBM10989', 'RUOKEQAAGRXIBM-GFCCVEGCSA-N', 'HMS3264K12', 'HMS3715L12', 'HMS3886N03', 'Pharmakon1600-01502333', 'AC-723', 'HY-14605A', 'NSC759639', 'NSC789038', 's5795', 'AKOS006271452', 'AKOS015837675', 'AM84542', 'CCG-213034', 'DB01367', 'FS-3130', 'NSC 759639', 'NSC-789038', 'SMR002533187', '(1R)-N-(prop-2-yn-1-yl)indan-1-amine', 'A2916', 'NS00002143', 'D08469', 'EN300-150047', 'AB01562963_01', 'AB01562963_02', 'Q420685', 'SR-00000006359', 'SR-00000006359-3', '(1R)-2,3-DIHYDRO-N-2-PROPYN-1-YL-1H-INDEN-1-AMINE', '1H-INDEN-1-AMINE, 2,3-DIHYDRO-N-2-PROPYNYL-, (R)-', '1H-INDEN-1-AMINE, 2,3-DIHYDRO-N-2-PROPYN-1-YL-, (1R)-', '(R)-N-(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine', '1204184-69-9', 'rasagiline', 'Rasagiline', '136236-51-6']	171.104799	1.78728	positive	mcedrug	pluskal_fda_drugs_5005_L15_id
DGMKFQYCZXERLX-UHFFFAOYSA-N	DGMKFQYCZXERLX	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1	proglumide	['proglumide', '6620-60-6', '4-benzamido-5-(dipropylamino)-5-oxopentanoic acid', 'Binoside', 'Xylamide', 'dl-proglumide', 'Nulsa', 'Gastrotopic', 'Midelid', 'Ulcutin', 'Milid', 'Xyde', 'Proglumidum', 'Proglumida', 'Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-', 'Promid', 'W-5219', '(+-)-4-Benzamido-N,N-dipropylglutaramic acid', 'CR-242', 'NSC-757841', 'Glutaramic acid, 4-benzamido-N,N-dipropyl-, DL-', 'Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-, (+-)-', '4-(benzoylamino)-5-(dipropylamino)-5-oxopentanoic acid', 'CHEMBL316561', 'EPL8W5565D', 'DTXSID7023516', 'CHEBI:32058', 'Milide', 'DTXCID003516', 'Proglumidum [INN-Latin]', 'Proglumida [INN-Spanish]', 'Promide (parasympatholytic)', 'CR 242', 'Xylamide (gastroprotective agent)', 'SR-01000002970', 'EINECS 229-567-4', '242 DL', 'W 5219', 'BRN 4151696', 'UNII-EPL8W5565D', 'racemic proglumide', '(RS)-proglumide', 'Proglumide,(S)', 'Proglumide [USAN:INN:BAN:JAN]', 'NCGC00016676-01', '(+-)-proglumide', 'Prestwick_602', 'CAS-6620-60-6', 'Nulsa (TN)', 'Spectrum_001332', 'PROGLUMIDE [MI]', 'DL-4-benzamido-N,N-dipropylglutaramic acid', 'PROGLUMIDE [INN]', 'PROGLUMIDE [JAN]', 'Prestwick0_000240', 'Prestwick1_000240', 'Prestwick2_000240', 'Prestwick3_000240', 'Spectrum2_001406', 'Spectrum3_001444', 'Spectrum4_000425', 'Spectrum5_001591', 'PROGLUMIDE [USAN]', 'PROGLUMIDE [MART.]', '(+/-)-4-Benzamido-N,N-dipropylglutaramic acid', 'PROGLUMIDE [WHO-DD]', 'Lopac0_000832', 'SCHEMBL93339', 'BSPBio_000319', 'BSPBio_002907', 'GTPL893', 'KBioGR_000750', 'KBioSS_001812', 'MLS002154246', 'DivK1c_000684', 'SPECTRUM1501119', 'SPBio_001452', 'SPBio_002240', 'AMY374', 'BPBio1_000351', 'Proglumide (JP17/USAN/INN)', 'SCHEMBL19994752', 'CHEBI:76266', 'HMS502C06', 'KBio1_000684', 'KBio2_001812', 'KBio2_004380', 'KBio2_006948', 'KBio3_002407', 'NINDS_000684', 'HMS1568P21', 'HMS1921F19', 'HMS2092D13', 'HMS2095P21', 'HMS2235B24', 'HMS3262H05', 'HMS3369D14', 'HMS3712P21', 'Pharmakon1600-01501119', 'HY-B1330', 'Tox21_110557', 'Tox21_500832', 'BDBM50014888', 'CCG-39024', 'MFCD00055071', 'NSC757841', 'AKOS015895810', 'Tox21_110557_1', 'AC-1274', 'CS-8029', 'DB13431', 'KS-1212', 'LP00832', 'NSC 757841', 'SDCCGSBI-0050809.P004', '4-Benzamido-N,N-dipropylglutaramic acid', 'IDI1_000684', 'N2-Benzoyl-N,N-dipropyl-alpha-glutamine', 'NCGC00015623-03', 'NCGC00015623-04', 'NCGC00015623-05', 'NCGC00015623-06', 'NCGC00015623-07', 'NCGC00015623-10', 'NCGC00015623-14', 'NCGC00094163-01', 'NCGC00094163-02', 'NCGC00094163-03', 'NCGC00094163-04', 'NCGC00261517-01', '24485-90-3', 'BP166197', 'SMR001233513', 'SBI-0050809.P003', 'N(2)-benzoyl-N,N-dipropyl-alpha-glutamine', 'AB00052206', 'EU-0100832', 'M-001', 'NS00004778', 'N2-(phenylcarbonyl)-N,N-dipropyl-a-glutamine', '4-Benzoylamino-4-dipropylcarbamoyl-butyric acid', 'D01818', 'G12126', 'rac-N(2)-benzoyl-N,N-dipropyl-alpha-glutamine', 'AB00052206_08', '4-Benzoylamino-5-dipropylamino-5-oxopentanoic acid', 'N~2~-(phenylcarbonyl)-N,N-dipropyl-alpha-glutamine', 'Q7248362', 'SR-01000002970-2', 'SR-01000002970-4', 'SR-01000002970-7', 'W-104770', 'BRD-A44863528-001-05-8', 'BRD-A44863528-001-08-2', '4-(Benzoylamino)-5-(dipropylamino)-5-oxo-pentanoic Acid', 'PENTANOIC ACID, 4-(BENZOYLAMINO)-5-(DIPROPYLAMINO)-5-OXO-, (+/-)-', 'proglumide', 'Proglumide', '6620-60-6']	334.189257	2.24369	both	mcedrug	pluskal_fda_drugs_5005_L15_id
MSSJVBDQLOBSRB-CFMCSPIPSA-N	MSSJVBDQLOBSRB	NC1=NC(=O)C2C(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)=CN=C2N1	NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1	Pemetrexed (disodium hemipenta hydrate)	['Pemetrexed (disodium hemipenta hydrate)', 'LY231514 (disodium hemipenta hydrate)', '357166-30-4', 'Pemetrexed (disodium hemipenta hydrate)', 'Pemetrexed (disodium hemipenta hydrate)', '357166-30-4']	427.149183	-0.0857199999999984	both	mcedrug	pluskal_fda_drugs_5005_L15_id
RKUNBYITZUJHSG-VFSICIBPSA-N	RKUNBYITZUJHSG	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2	hyoscyamine	['hyoscyamine', '101-31-5', 'L-Hyoscyamine', 'Daturine', '(-)-Hyoscyamine', 'Duboisine', '(-)-Atropine', 'L-Tropine tropate', '(S)-Atropine', '(S)-(-)-Hyoscyamine', 'Cystospaz', 'l-Atropine', 'Hyoscyamine (L)', 'Levsin', 'Bellafoline', 'Hyoscyaminum', 'Atropine, (s)-', 'ENDO-ATROPINE', 'Tropine, (-)-tropate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate', 'PX44XO846X', '1-Hyoscyamine', 'Levsinex SR', 'CHEBI:17486', '(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE', '[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester', 'NSC-757064', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (alphaS)-', '(2S)-3-hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester', 'Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-', 'l-Hyopscyamine', 'tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate', 'L-Hyoscamine', 'Hyospaz', 'Hyosyne', 'Levbid', 'Symax Duotab', 'Hyoscyamine, l-', 'Levsin SL', '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate', 'Symax SL', 'Symax SR', 'Tropic acid, (-)-, ester with tropine', 'OIN', 'SMR000718747', 'Hyoscyamine [USP:BAN]', 'UNII-PX44XO846X', 'Hyocyamine', 'Daturin', 'Tropine, (-)-tropate (ester)', '(leo)-atropine', '(S)atropine', 'HSDB 3552', '2arm', 'Tropine-L-tropate', '(leo)-hyoscyamine', '(-)-Hycosamine', '(-)-Hyoscyamin', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-', 'HYO', 'Prestwick_273', 'EINECS 202-933-0', 'Hyoscyamine (USP)', '(3beta)-Hyoscyamine', '(S)-(leo)-hyoscyamine', 'HYOSCYAMINE [MI]', 'Prestwick3_000233', 'HYOSCYAMINE [HSDB]', 'HYOSCYAMINE [VANDF]', 'HYOSCYAMINUM [HPUS]', 'HYOSCYAMINE [MART.]', 'SCHEMBL41316', 'BSPBio_000305', 'HYOSCYAMINE [WHO-DD]', 'MLS001304011', 'MLS002154242', 'MLS002222193', 'SCHEMBL249586', 'BPBio1_000337', 'SCHEMBL1649244', '1alphaH,5alphaH-Tropan-3alpha-ol (-)-tropate (ester)', 'CHEMBL1234973', 'CHEMBL1331216', 'CHEMBL2449003', 'CHEBI:92712', 'DTXSID20941522', 'DTXSID80889335', 'HMS2095P07', 'HMS2231N11', 'HMS3712P07', 'HYOSCYAMINE [USP MONOGRAPH]', 'BDBM50497835', 'AKOS015896332', 'AKOS016843532', 'Hyoscyamine dried down 100 microg/mL', 'CCG-220233', 'DB00424', 'NSC 757064', '(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate', 'L-TROPIC ACID ESTER WITH TROPINE', 'NCGC00179608-01', 'AC-34425', 'AS-75498', '4247B', 'NS00066992', 'C02046', 'D00147', 'F14785', 'Q413762', 'SR-01000799139', 'J-000364', 'SR-01000799139-2', 'BRD-K40530731-001-02-5', 'BRD-K40530731-001-11-6', 'Q27464129', '(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2s)-3-hydroxy-2-phenylpropanoate', '(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate', '(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)(2R)-3-hydroxy-2-phenylpropanoate', '[(1S,5R)-8-methyl-8-Azabicyclo[3.2.1]Oct-3-yl] (2S)-3-Hydroxy-2-Phenyl-Propanoate', '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate', '[3(S)-endo]-a-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester', '912642-93-4', 'Benzeneacetic acid, a-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (aS)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)-', 'hyoscyamine', 'L-Hyoscyamine', '101-31-5']	289.167794	1.87619	positive	mcedrug	pluskal_fda_drugs_5005_L15_id
ZNNLBTZKUZBEKO-UHFFFAOYSA-N	ZNNLBTZKUZBEKO	COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1	COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1	glyburide	"['glyburide', 'Glibenclamide', '10238-21-8', 'Glybenclamide', 'Glynase', 'Diabeta', 'Micronase', 'Euglucon', 'Daonil', 'Glybenzcyclamide', 'Semi-daonil', 'Apo-Glibenclamide', 'Azuglucon', 'Bastiverit', 'Benclamin', 'Betanase', 'Duraglucon', 'Euglucan', 'Euglykon', 'Glibenil', 'Glucolon', 'Orabetic', 'Prodiabet', 'Renabetic', 'Yuglucon', 'Dibelet', 'Gilemal', 'Glibens', 'Glibil', 'Glimel', 'Glimide', 'Humedia', 'Libanil', 'Maninil', 'Suraben', 'Tiabet', 'Adiab', 'Melix', 'Pira', 'Med-Glionil', 'Euglucon 5', 'Glibenclamidum', 'Calabren', 'Euclamin', 'Gewaglucon', 'Glibenbeta', 'Glibesyn', 'Glibetic', 'Gliboral', 'Glidiabet', 'Glisulin', 'Glitisol', 'Glucobene', 'Glucohexal', 'Glucomid', 'Glucoremed', 'Glucoven', 'Glycomin', 'Hexaglucon', 'Lederglib', 'Lisaglucon', 'Miglucan', 'Normoglucon', 'Praeciglucon', 'Cytagon', 'Debtan', 'Glamide', 'Gliban', 'Gliben', 'Glibet', 'Glicem', 'Gluben', 'Glyben', 'Sugril', 'Nadib', 'Novo-Glyburide', 'Glibenclamid AL', 'Gen-Glybe', 'Norglicem 5', 'Betanese 5', 'Glibenclamid Fabra', 'Glibenclamida', 'Glibenclamid Basics', 'Glibenclamid-Cophar', 'Glibenclamid Heumann', 'Semi-Euglucon', 'Hemi-Daonil', 'Glibenclamid Genericon', 'Glibenclamid-Ratiopharm', 'Semi-Gliben-Puren N', '5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide', 'Glibenclamid Riker M.', 'HB 419', 'Glibenclamidum [INN-Latin]', 'Glyburide (micronized)', 'GBN 5', 'Glibenclamida [INN-Spanish]', 'Micronized glyburide', 'UR 606', 'glyburide (glibenclamide)', '1-((p-(2-(5-Chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea', '1-(p-(2-(5-Chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea', 'HB-419', 'Amglidia', 'Cirara', 'UNII-SX6K58TVWC', 'U 26452', 'SX6K58TVWC', '5-Chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide', 'EINECS 233-570-6', 'NSC-759618', 'Neogluconin', 'BRN 2230085', 'CHEBI:5441', '5-chloro-N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2-methoxybenzamide', 'Glibenclamide [INN]', '5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide', 'Glyburide [USAN:USP]', ""N-(4-(2-(5-Chloro-2-methoxybenzamido)ethyl)phenylsulfonyl)-N'-cyclohexylurea"", 'Benzamide, 5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxy-', 'Glubate', 'MFCD00056625', 'CHEMBL472', 'U-26452', 'RP-1127', '5-Chloro-N-[4-(cyclohexylureidosulfonyl)phenethyl]-2-methoxybenzamide', 'U-26,452', 'Urea, 1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexyl-', 'MLS000069721', 'DTXSID0037237', 'U-26,45', 'Urea, 1-((p-(2-(chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexyl-', 'GLUCOVANCE COMPONENT GLYBURIDE', 'Benzamide, 5-chloro-N-[2-[4-[[[(cyclohexylamino)carbonyl]amino]sulfonyl]phenyl]ethyl]-2-methoxy-', ""N-(4-(beta-(2-Methoxy-5-chlorbenzamido)-aethyl)-benzolsulfonyl)-N'-cyclohexyl-harnstoff"", 'NSC 759618', 'Glyburide [USAN]', 'GLYBURIDE COMPONENT OF GLUCOVANCE', 'NCGC00015467-11', 'Abbenclamide', 'Diabiphage', 'Glibadone', 'SMR000058229', 'Glyburide (USAN:USP)', 'C23H28ClN3O5S', 'CAS-10238-21-8', ""N-p-[2-(5-Chloro-2-methoxybenzamido)ethyl]benzenesulfonyl-N'-cyclohexylurea"", 'GLYBURIDE (USP-RS)', 'GLYBURIDE [USP-RS]', 'Glibenclamidum (INN-Latin)', '5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide', 'Glibenclamida (INN-Spanish)', 'GLIBENCLAMIDE (MART.)', 'GLIBENCLAMIDE [MART.]', 'DTXCID8017237', 'GLYBURIDE (USP MONOGRAPH)', 'GLYBURIDE [USP MONOGRAPH]', 'Glycron', 'GLIBENCLAMIDE (EP MONOGRAPH)', 'GLIBENCLAMIDE [EP MONOGRAPH]', '1-[[p-[2-(5-Chloro-o-anisamido)ethyl]phenyl]sulfonyl]-3-cyclohexylurea', '5-chloro-N-(2-{4-[N-(N-cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide', 'Glyburide (USP)', 'Micronase (TN)', '1-{4-[2-(5-chloro-2-methoxybenzamido)ethyl]benzenesulfonyl}-3-cyclohexylurea;1-{4-[2-(5-chloro-2-methoxybenzamido)ethyl]benzenesulfonyl}-3-cyclohexylurea', '5-Chloro-N-[2-[4-[[[(cyclohexylamino)carbonyl]-amino]sulfonyl]phenyl]-ethyl]-2-methoxybenzamide', 'Diabeta (TN)', 'Glynase (TN)', 'SR-01000000196', 'Delmide', '5-chloro-N-(2-(4-(N-(N-cyclohexylcarbamoyl)sulfamoyl)phenyl)ethyl)-2-methoxybenzamide', '5-chloro-N-(4-[N-(cyclohexylcarbamoyl)sulfamoyl]phenethyl)-2-methoxybenzamide', 'Glibenclamide,(S)', 'GBM', 'Prestwick_569', 'Spectrum_000250', 'Tocris-0911', 'Glibenclamide - Bio-X', 'Glybenzcyclamide, 99%', 'Glibenclamide; Glyburide', 'Opera_ID_801', 'GLYBURIDE [MI]', 'Prestwick0_000316', 'Prestwick1_000316', 'Prestwick2_000316', 'Prestwick3_000316', 'Spectrum2_001816', 'Spectrum3_001327', 'Spectrum4_001199', 'Spectrum5_001631', 'GLYBURIDE [VANDF]', 'Lopac-G-0639', 'Probes1_000431', 'Probes2_000378', 'UPCMLD-DP006', 'G 0639', 'GLIBENCLAMIDE [JAN]', 'GLYBURIDE [WHO-IP]', 'Glibenclamide (JP17/INN)', 'CBiol_001790', 'Lopac0_000499', 'Oprea1_764617', 'SCHEMBL22009', 'BSPBio_000312', 'BSPBio_001351', 'BSPBio_003053', 'KBioGR_000071', 'KBioGR_001897', 'KBioSS_000071', 'KBioSS_000730', 'MLS001077262', 'BIDD:GT0239', 'DivK1c_000481', 'SPECTRUM2300229', 'SPBio_001831', 'SPBio_002531', 'GLIBENCLAMIDE [WHO-DD]', 'GLIBENCLAMIDE [WHO-IP]', 'BPBio1_000344', 'GTPL2414', 'GLYBURIDE [ORANGE BOOK]', 'UPCMLD-DP006:001', 'HMS501I03', 'KBio1_000481', 'KBio2_000071', 'KBio2_000730', 'KBio2_002639', 'KBio2_003298', 'KBio2_005207', 'KBio2_005866', 'KBio3_000141', 'KBio3_000142', 'KBio3_002273', 'A10BB01', 'Glybenclamide, >=99% (HPLC)', 'NINDS_000481', 'ZNNLBTZKUZBEKO-UHFFFAOYSA-N', 'Bio1_000076', 'Bio1_000565', 'Bio1_001054', 'Bio2_000071', 'Bio2_000551', 'HMS1361D13', 'HMS1568P14', 'HMS1791D13', 'HMS1922L08', 'HMS1989D13', 'HMS2089L06', 'HMS2093P04', 'HMS2095P14', 'HMS3259O12', 'HMS3261D19', 'HMS3267A15', 'HMS3402D13', 'HMS3411F16', 'HMS3428D15', 'HMS3651E17', 'HMS3675F16', 'HMS3712P14', 'Pharmakon1600-02300229', 'BCP05327', 'Glibenclamide for peak identification', 'Tox21_110158', 'Tox21_300758', 'Tox21_500499', 'BDBM50012957', 'CCG-39618', 'HD 419', 'NSC759618', 'NSC813214', 'GLIBENCLAMIDUM [WHO-IP LATIN]', 'Glyburide - CAS 10238-21-8', 'AKOS001487495', 'Tox21_110158_1', 'BCP9000729', 'CS-1075', 'DB01016', 'KS-5326', 'LP00499', 'NC00566', 'NSC-813214', 'SB17414', 'SDCCGSBI-0050483.P004', '5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)-phenethyl)-2-methoxybenzamide', 'IDI1_000481', 'IDI1_033821', 'Glibenclamide 1.0 mg/ml in Acetonitrile', 'NCGC00015467-01', 'NCGC00015467-02', 'NCGC00015467-03', 'NCGC00015467-04', 'NCGC00015467-05', 'NCGC00015467-06', 'NCGC00015467-07', 'NCGC00015467-08', 'NCGC00015467-09', 'NCGC00015467-10', 'NCGC00015467-12', 'NCGC00015467-13', 'NCGC00015467-14', 'NCGC00015467-15', 'NCGC00015467-16', 'NCGC00015467-17', 'NCGC00015467-18', 'NCGC00015467-20', 'NCGC00015467-21', 'NCGC00015467-36', 'NCGC00015467-37', 'NCGC00016689-01', 'NCGC00023447-02', 'NCGC00023447-04', 'NCGC00023447-05', 'NCGC00023447-06', 'NCGC00023447-07', 'NCGC00023447-08', 'NCGC00023447-09', 'NCGC00023447-10', 'NCGC00023447-11', 'NCGC00023447-12', 'NCGC00254662-01', 'NCGC00261184-01', 'BG166164', 'HY-15206', 'SY057080', 'SBI-0050483.P003', 'Glyburide, meets USP testing specifications', 'AB00051949', 'EU-0100499', 'FT-0601608', 'G0382', 'NS00001144', 'S1716', 'SW195828-5', 'A19539', 'C07022', 'D00336', 'D81733', 'EN300-117270', 'M01823', 'AB00051949-16', 'AB00051949-17', 'AB00051949_18', 'AB00051949_19', 'Q420626', 'SR-01000000196-2', 'SR-01000000196-4', 'SR-01000000196-5', 'SR-01000000196-6', 'SR-01000000196-8', 'W-108874', 'BRD-K36927236-001-06-0', 'BRD-K36927236-001-17-7', 'Z277540138', 'Glybenclamide, European Pharmacopoeia (EP) Reference Standard', 'Glyburide, United States Pharmacopeia (USP) Reference Standard', '1-((p-(2-(5-Chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexyl urea', '5-Chloro-N-[4-(3-cyclohexylureidosulfonyl)phenethyl]-2-methoxybenzamide', '4-(2-(5-Chloro-2-methoxybenzoylamino)ethyl)-N-(cyclohexylcarbamoyl)benzenesulfonamide', 'Glibenclamide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Glyburide (Glibenclamide), Pharmaceutical Secondary Standard; Certified Reference Material', ""N-(4-(.beta.-(2-Methoxy-5-chlorbenzamido)-aethyl)-benzolsulfonyl)-N'-cyclohexyl-harnstoff"", 'N1-[4-({[(cyclohexylamino)carbonyl]amino}sulfonyl)phenethyl]-5-chloro-2-methoxybenzamide', '5-Chloro-N-(2-[4-(([(cyclohexylamino)carbonyl]amino)sulfonyl)phenyl]ethyl)-2-methoxybenzamide #', '5-Chloro-N-[2-[4-[[[(Cylcohexylamino)carbonyl]amino]sulphonyl]phenyl]ethyl]-2-methoxybenzamide', 'glyburide', 'Glibenclamide', '10238-21-8']"	493.14382	2.9618600000000006	both	mcedrug	pluskal_fda_drugs_5005_L15_id
IYIKLHRQXLHMJQ-UHFFFAOYSA-N	IYIKLHRQXLHMJQ	CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1	CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1	amiodarone	"['amiodarone', '1951-25-3', 'Cordarone', 'Amiodarona', 'Amiodaronum', 'Amjodaronum', 'Amiodaronum [INN-Latin]', 'Amiodarona [INN-Spanish]', 'L 3428', '2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran', ""2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran"", 'UNII-N3RQ532IUT', 'EINECS 217-772-1', 'N3RQ532IUT', '2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone', 'BRN 1271711', 'L-3428', 'CCRIS 9360', 'CHEBI:2663', 'DTXSID7022592', '2-Butyl-3-benzofuranyl p-((2-diethylamino)ethoxy)-m,m-diiodophenyl ketone', '(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone', 'Methanone, (2-butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)-', 'CHEMBL633', '2-Butyl-3-(3,5-diiodo-4-(beta-diethylaminoethoxy)benzoyl)benzofuran', ""2-Butyl-3-(4'-beta-N-diethylaminoethoxy-3',5'-diiodobenzoyl)benzofuran"", 'Ketone, 2-butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl', '(2-Butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diidophenyl)methanone', 'DTXCID702592', 'Amidorone', 'Aratac', '5-18-02-00353 (Beilstein Handbook Reference)', '(2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-diiodophenoxy}ethyl)diethylamine', 'Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-', 'NCGC00015096-07', 'Amiodarone Base', 'Amiodaronum (INN-Latin)', 'Amiodarona (INN-Spanish)', '(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone', 'AMIODARONE (MART.)', 'AMIODARONE [MART.]', '(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone', '2-Butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone', '(2-butyl-1-benzofuran-3-yl)(4-{[2-(diethylamino)ethyl]oxy}-3,5-diiodophenyl)methanone', 'CAS-1951-25-3', 'NCGC00015096-12', 'Amiodarone (USAN/INN)', 'CAS-19774-82-4', 'AmiodaroneHCl', 'Amiodarone [USAN:INN:BAN]', 'AmiodaroneN-oxide', '(2-butyl-1-benzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone', 'BBI', 'Labaz (Salt/Mix)', 'Cyto8E2', 'Cordarone (Salt/Mix)', 'Spectrum_000261', 'CRD - Cardiac mixture', 'AMIODARONE [MI]', 'AMIODARONE [INN]', 'Prestwick0_000409', 'Prestwick1_000409', 'Prestwick2_000409', 'Prestwick3_000409', 'Spectrum2_001813', 'Spectrum3_001050', 'Spectrum4_001190', 'Spectrum5_001533', 'AMIODARONE [USAN]', 'Lopac-A-8423', 'AMIODARONE [VANDF]', 'AMIODARONE [WHO-DD]', 'BIDD:PXR0146', 'CBiol_001740', 'Lopac0_000122', 'SCHEMBL16284', 'BSPBio_000338', 'BSPBio_001574', 'BSPBio_002580', 'KBioGR_000294', 'KBioGR_001859', 'KBioSS_000294', 'KBioSS_000741', 'BIDD:GT0425', 'DivK1c_000079', 'SPBio_001825', 'SPBio_002277', 'BPBio1_000372', 'cid_441325', 'GTPL2566', 'BDBM18957', 'KBio1_000079', 'KBio2_000294', 'KBio2_000741', 'KBio2_002862', 'KBio2_003309', 'KBio2_005430', 'KBio2_005877', 'KBio3_000587', 'KBio3_000588', 'KBio3_001800', 'C01BD01', 'NINDS_000079', 'Bio1_000026', 'Bio1_000515', 'Bio1_001004', 'Bio2_000294', 'Bio2_000774', 'HMS1791O16', 'HMS1989O16', 'HMS2089C07', 'SKF-33134-A (Salt/Mix)', 'BAA95125', 'Tox21_110083', '{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}diethylamine', '2-Butyl-3-benzofuranyl-4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone', 'AKOS005462717', 'Tox21_110083_1', 'CCG-204217', 'DB01118', 'SDCCGSBI-0050110.P004', '(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)-ethoxy)-3,5-diiodophenyl)methanone', '(2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethoxy)-3,5-diiodo-phenyl]-methanone', 'IDI1_000079', 'IDI1_034044', 'QTL1_000008', 'NCGC00015096-01', 'NCGC00015096-02', 'NCGC00015096-03', 'NCGC00015096-04', 'NCGC00015096-05', 'NCGC00015096-06', 'NCGC00015096-08', 'NCGC00015096-09', 'NCGC00015096-10', 'NCGC00015096-11', 'NCGC00015096-13', 'NCGC00015096-14', 'NCGC00015096-17', 'NCGC00015096-29', 'NCGC00024242-03', 'NCGC00024242-04', 'NCGC00024242-05', 'NCGC00024242-06', 'HY-14187', 'NCI60_041885', 'SBI-0050110.P003', 'AB00053422', 'FT-0601533', 'NS00010453', 'UNM000001215003', 'C06823', 'D02910', 'EN300-708787', 'AB00053422-17', 'AB00053422_18', 'AB00053422_19', 'L001174', 'Q410061', 'W-107695', 'BRD-K17561142-003-16-8', 'F2173-1018', '2-Butyl-3-(3,5-diiodo-4-(.beta.-diethylaminoethoxy)benzoyl)benzofuran', ""2-Butyl-3-(4'-.beta.-N-diethylaminoethoxy-3',5'-diiodobenzoyl)benzofuran"", '(2-butyl-1-benzofuran-3-yl)-[4-(2-diethylaminoethoxy)-3,5-diiodophenyl]methanone', '(2-Butyl-benzofuran-3-yl)(4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl)methanone #', '(2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodo-phenyl]methanone', '(2-n-butyl-3-benzofuranyl) [4-[2-(diethylamino)ethoxyl]-3,5-diiodophenyl] methanone', '(2-n-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxyl]-3,5-diiodophenyl]methanone', 'Amiodarone hydrochloride', '19774-82-4', 'Amiodarone HCL', 'Nexterone', 'Amiodar', 'Ritmocardyl', 'Pacerone', 'Trangorex', 'Amiodarone (hydrochloride)', 'Angoron', 'Atlansil', 'Cordarex', 'Miodaron', 'Miodrone', 'Renodoron', 'Rythmarone', 'Amiodaronum hydrochloride', 'Ancaron', 'Ortacrone', 'L 3428 labaz', '51087 N HCl', '(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone hydrochloride', 'SKF 33134-A', 'NSC-85442', 'DTXSID7037185', 'UNII-976728SY6Z', 'HSDB 6525', 'SKF-33134-A', 'EINECS 243-293-2', 'NSC 85442', '976728SY6Z', 'MLS000028520', 'Amiodarone hydrochloride [JAN]', 'DTXCID5017185', 'NSC85442', 'Amiodarone hydrochloride [USP:JAN]', 'MFCD00069204', 'Methanone,(2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-,hydrochloride', 'SMR000058296', '2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone hydrochloride', '2-Butyl-3-benzofuryl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone hydrochloride', 'Methanone, (2-butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)-, hydrochloride', 'Amiodarone hydrochloride (USP:JAN)', '(2-Butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone hydrochloride', '2-Butyl-3-benzofuranyl-4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone hydrochloride', 'AMIODARONE HYDROCHLORIDE (MART.)', 'AMIODARONE HYDROCHLORIDE [MART.]', 'Ketone, 2-butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl, hydrochloride', 'AMIODARONE HYDROCHLORIDE (USP-RS)', 'AMIODARONE HYDROCHLORIDE [USP-RS]', 'Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-, hydrochloride (1:1)', 'AMIODARONE HYDROCHLORIDE (EP MONOGRAPH)', 'AMIODARONE HYDROCHLORIDE (USP MONOGRAPH)', 'AMIODARONE HYDROCHLORIDE [EP MONOGRAPH]', 'AMIODARONE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000003087', 'Amio-Aqueous', '2-Butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone hydrochloride', 'Ketone, 2-butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl, hydrochloride', 'Cordarone (TN)', 'Nexterone (TN)', 'Prestwick_707', 'Ancaron (TN)', 'SKF 33134 A', 'AmiodaroneHydrochloride', 'AMIODARONE HCI', 'CPD000058296', 'Opera_ID_568', 'Hydrochloride, Amiodarone', 'SCHEMBL41348', 'MLS001076313', 'MLS001424272', 'MLS002222247', 'SPECTRUM2300165', 'CHEBI:2664', 'CHEMBL1083993', 'Amiodarone hydrochloride - Bio-X', 'calcium channel (L type) blocker', 'ITPDYQOUSLNIHG-UHFFFAOYSA-N', 'HMS1569A20', 'NEXTERONE (AMIODARONE HCI)', 'Pharmakon1600-02300165', 'Amiodarone Hydrochloride, >/=98%', 'BCP13645', 'Ketone,5-diiodophenyl, hydrochloride', 'Tox21_113478', 'Tox21_300395', 'Tox21_500122', 'AC-078', 'AMIODARONE HYDROCHLORIDE [MI]', 'CCG-39607', 'NSC759560', 'PM-101', 's1979', 'SK&F-33134-A', 'Amiodarone hydrochloride (JP17/USP)', 'AKOS015844018', 'AMIODARONE HYDROCHLORIDE [HSDB]', 'CS-1371', 'KS-5249', 'LP00122', 'NC00423', 'NSC-759560', '{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}diethylamine hydrochloride', 'AMIODARONE HYDROCHLORIDE [VANDF]', 'AMIODARONE HYDROCHLORIDE [WHO-DD]', 'NCGC00093613-01', 'NCGC00093613-02', 'NCGC00093613-03', 'NCGC00093613-04', 'NCGC00254295-01', 'NCGC00260807-01', '(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone;hydrochloride', 'BA139263', 'HY-14188', 'Methanone,5-diiodophenyl]-, hydrochloride', 'EU-0100122', 'NS00076387', 'SW196856-4', 'AMIODARONE HYDROCHLORIDE [ORANGE BOOK]', 'A 8423', 'D00636', 'D86460', 'EN300-123769', 'Q-200626', 'SR-01000003087-2', 'SR-01000003087-8', 'WLN: T56 BOJ C4 DVR CI EI DO2N2&2 &GH', 'Q27271976', 'Z1554104509', 'Amiodarone Hydrochloride 1.0 mg/ml in Methanol (as free base)', '2-Butyl-3-(3,5-diiodo-4-(beta-diethylaminoethoxy)-benzoyl) benzofuran', '(2-Butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone', '(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanonehydrochloride', '2-Butyl-3-benzofuranyl 4-[(2-diethylamino)ethoxy] 3,5-diiodophenyl ketone, hydrochloride', '(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone;hydron;chloride', '(2-Butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone hydrochloride (1:1)', '(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone monohydrochloride', 'METHANONE, (2-BUTYL-3-BENZOFURANYL)(4-(2-(DIETHYLAMINO)ETHOXY)-3,5-DIIODOPHENYL)- HYDROCHLORIDE', 'METHANONE, (2-BUTYL-3-BENZOFURANYL)(4-(2-(DIETHYLAMINO)ETHOXY)-3,5-DIIODOPHENYL)-HYDROCHLORIDE', 'amiodarone', 'Amiodarone (hydrochloride)', '19774-82-4']"	645.02369	5.881240000000006	positive	mcedrug	pluskal_fda_drugs_5005_L16_id
IEJXVRYNEISIKR-UHFFFAOYSA-N	IEJXVRYNEISIKR	Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1	Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1	apraclonidine	"['apraclonidine', '66711-21-5', '4-Aminoclonidine', 'Aplonidine', 'Apraclonidina', 'Apraclonidinum', 'p-aminoclonidine', 'Apraclonidinum [INN-Latin]', 'Apraclonidina [INN-Spanish]', '2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine', 'UNII-843CEN85DI', '2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine', '843CEN85DI', 'CHEBI:2788', 'Apraclonidine (INN)', 'Iopidine (TN)', 'CHEMBL647', 'DTXSID1048415', 'para-aminoclonidine', ""1,4-Benzenediamine, 2,6-dichloro-N'-(4,5-dihydro-1H-imidazol-2-yl)-"", '2,6-dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine', 'APRACLONIDINE [INN]', 'Apraclonidinum (INN-Latin)', 'Apraclonidina (INN-Spanish)', 'Apraclonidine [INN:BAN]', 'Apraclonidine; Lopidine; NC 14; p-Aminoclonidine', '2-(4-amino-2,6-dichloro)phenyliminoimidazolidine', 'p-amino clonidine', 'Aminoclonidine, p', 'starbld0003083', 'Lopac-A-0779', 'APRACLONIDINE [MI]', 'Lopac0_000033', 'SCHEMBL34127', 'APRACLONIDINE [VANDF]', 'APRACLONIDINE [WHO-DD]', 'GTPL7117', 'DTXCID9028388', 'BDBM81926', 'S01EA03', 'BDBM50021812', 'NSC_51763', 'PDSP1_000790', 'PDSP2_000778', 'AKOS025401361', 'CCG-204129', 'DB00964', 'SDCCGSBI-0050022.P002', 'SMP1_000016', 'NCGC00015033-01', 'NCGC00015033-02', 'NCGC00015033-03', 'NCGC00015033-04', 'NCGC00162050-01', 'AC-12697', 'HY-12720', 'CAS_66711-21-5', 'CS-0012296', 'FT-0602879', 'NS00005311', 'C07668', 'D07461', 'EN300-320403', '2-(4-amino-2,6-dichlorophenylimino)imidazolidine', 'A918277', 'L000686', 'L013394', '2-(4-Amino-2,6-dichlorophenylamino)-2-imidazoline', '2-(4-amino-2,6-dichlorophenylimino) imidazolidine', 'Q4781812', '2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-diamine', '1,4-Benzenediamine, 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-', '2,6-DICHLORO-N1-(IMIDAZOLIDIN-2-YLIDENE)BENZENE-1,4-DIAMINE', 'P-AMINOCLONIDINE2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-diamine', '2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-diamine (p-aminoclonidine)', '2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-diamine(p-Aminoclonidine)', 'Apraclonidine (hydrochloride)', '73218-79-8', 'apraclonidine', 'Apraclonidine (hydrochloride)', '73218-79-8']"	244.028252	1.18548	positive	mcedrug	pluskal_fda_drugs_5005_L16_id
BZEWSEKUUPWQDQ-UHFFFAOYSA-N	BZEWSEKUUPWQDQ	CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1	CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1	dyclonine	"['dyclonine', 'Dyclocaine', '586-60-7', 'Dyclonin', 'Diclonina', 'Dyclocainum', 'Dycloninum', '1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one', 'Dycloninum [INN-Latin]', 'Diclonina [INN-Spanish]', ""4'-Butoxy-3-piperidinopropiophenone"", ""3-Piperidino-4'-butoxypropiophenone"", '1-Propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)-', '1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one', '1-(4-Butoxyphenyl)-3-(1-piperidinyl)-1-propanone', '2-(1-piperidyl)ethyl p-butoxyphenyl ketone', '4-butoxy-beta-piperidinopropiophenone', 'Dyclonine (INN)', 'BRN 0224037', 'CHEBI:4724', 'UNII-078A24Q30O', '4-n-butoxy-beta-(1-piperidyl)propiophenone', ""PROPIOPHENONE, 4'-BUTOXY-3-PIPERIDINO-"", '078A24Q30O', 'DTXSID6047864', '1-propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)', 'DYCLONINE [INN]', 'Dycloninum (INN-Latin)', 'Diclonina (INN-Spanish)', 'Dyclonine [INN:BAN]', 'NCGC00016498-01', 'CAS-536-43-6', '1-Propanone,1-(4-butoxyphenyl)-3-(1-piperidinyl)-', 'Dyclone (Salt/Mix)', 'Tanaclone (Salt/Mix)', 'Spectrum_001016', 'DYCLONINE [MI]', 'Prestwick0_000264', 'Prestwick1_000264', 'Prestwick2_000264', 'Prestwick3_000264', 'Spectrum2_001013', 'Spectrum3_000410', 'Spectrum4_000529', 'Spectrum5_000951', 'DYCLONINE [VANDF]', 'DYCLONINE [WHO-DD]', 'SCHEMBL25773', 'BSPBio_000108', 'BSPBio_001940', 'KBioGR_001137', 'KBioSS_001496', 'DivK1c_000632', 'SPBio_001165', 'SPBio_002327', 'BPBio1_000120', 'GTPL7173', 'CHEMBL1201217', 'DTXCID6027840', 'KBio1_000632', 'KBio2_001496', 'KBio2_004064', 'KBio2_006632', 'KBio3_001160', 'N01BX02', 'R02AD04', 'BZEWSEKUUPWQDQ-UHFFFAOYSA-N', 'NINDS_000632', 'EX-A5489', 'AM9638', 'AKOS000505031', 'DB00645', 'IDI1_000632', 'NCGC00016498-02', 'NCGC00016498-03', 'NCGC00016498-04', 'NCGC00016498-05', 'AC-12286', 'SBI-0051358.P003', 'AB00053467', 'FT-0660914', 'NS00010019', 'C07881', 'D07881', 'AB00053467_13', 'AB00053467_14', 'EN300-25300221', 'Q425386', 'BRD-K72259270-003-05-8', 'BRD-K72259270-003-15-7', 'N8R', 'Dyclonine hydrochloride', '536-43-6', 'Dyclonine HCL', 'Dyclone', 'Dyclothane', 'Dyclocaine hydrochloride', 'Tanaclone', 'Dyclonine (hydrochloride)', ""4'-Butoxy-3-piperidinopropiophenone hydrochloride"", 'P-267', 'EINECS 208-633-6', '1-Propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)-, hydrochloride', 'NSC 23018', 'NSC-23018', 'UNII-ZEC193879Q', 'DTXSID6045323', 'ZEC193879Q', 'S 154', 'C 5422', '1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride', 'Diclonia', 'Dyclonine hydrochloride (USP)', 'Dyclonine hydrochloride [USP]', 'MLS000069532', 'CHEBI:4725', 'Piperidine, 1-(2-(4-butoxybenzoyl)ethyl), hydrochloride', 'DTXCID4025323', '1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride', '4-n-Butoxy-beta-(1-piperidyl)propiophenone hydrochloride', 'MFCD00035386', ""Propiophenone, 4'-butoxy-3-piperidino-, hydrochloride"", 'SMR000038382', 'Dycloninehydrochloride', 'WLN: T6NTJ A2VR DO4 &GH', '1-PROPANONE, 1-(4-BUTOXYPHENYL)-3-(1-PIPERIDINYL)HYDROCHLORIDE', 'DYCLONINE HYDROCHLORIDE (MART.)', 'DYCLONINE HYDROCHLORIDE [MART.]', 'DYCLONINE HYDROCHLORIDE (USP-RS)', 'DYCLONINE HYDROCHLORIDE [USP-RS]', 'DYCLONINE HYDROCHLORIDE (USP MONOGRAPH)', 'DYCLONINE HYDROCHLORIDE [USP MONOGRAPH]', 'Dyclonine, Hydrochloride', '4-n-Butoxy-.beta.-(1-piperidyl)propiophenone hydrochloride', 'Dyclopro', 'SR-01000000032', 'Dyclopro (TN)', 'Prestwick_674', 'Dyclone (TN)', 'Opera_ID_1265', 'MLS001077359', 'MLS002222240', 'SCHEMBL317219', 'SPECTRUM1500268', 'CHEMBL1200478', 'Sucrets Sore Throat Wild Cherry', 'HY-B0364A', 'HMS1568F10', 'HMS1920K06', 'Pharmakon1600-01500268', 'BCP28402', 'NSC23018', 'NSC25588', 'DYCLONINE HYDROCHLORIDE [MI]', 'Tox21_110459', 'CCG-40231', 'NSC-25588', 'NSC756745', 's2041', 'AKOS015951364', 'Tox21_110459_1', 'AC-8346', 'DS-3341', 'DYCLONINE HYDROCHLORIDE [VANDF]', 'NSC-756745', 'DYCLONINE HYDROCHLORIDE [WHO-DD]', 'NCGC00016498-08', 'NCGC00094662-01', 'NCGC00094662-02', 'NCGC00094662-03', 'NCGC00094662-04', 'SY066681', 'D4303', 'DYCLONINE HYDROCHLORIDE [ORANGE BOOK]', 'NS00080439', 'SW196829-3', 'Dyclonine HCL;Dyclone;Dyclocaine hydrochloride', 'D00735', 'N12006', 'A829700', 'SR-01000000032-4', 'W-105718', 'Q27106453', '4-BUTOXY-3-PIPERIDINOPROPIOPHENONE HYDROCHLORIDE', '4-N-BUTOXY-beta-PIPERIDONOPROPIOPHENONE HYDROCHLORIDE', '4-N-BUTOXY-.BETA.-PIPERIDONOPROPIOPHENONE HYDROCHLORIDE', '1-(4-Butoxyphenyl)-3-(1-piperidinyl)-1-propanone hydrochloride', '1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydron;chloride', '1-Propanone,1-(4-butoxyphenyl)-3-(1-piperidinyl)-,hydrochloride', 'Dyclonine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Dyclonine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'dyclonine', 'Dyclonine (hydrochloride)', '536-43-6']"	289.204179	3.4070800000000023	positive	mcedrug	pluskal_fda_drugs_5005_L16_id
IQVRBWUUXZMOPW-PKNBQFBNSA-N	IQVRBWUUXZMOPW	CCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OC)cc3)n2C)n(CC)c1=O	CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O	Istradefylline	['Istradefylline', '155270-99-8', 'KW-6002', 'nouriast', 'Nourianz', 'Istradefylline (KW-6002)', 'KW 6002', '8-[(E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6 -dione', 'KW6002', '(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione', 'Istradefylline Impurity 2', '8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione', 'UNII-2GZ0LIK7T4', '2GZ0LIK7T4', '(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine', 'DTXSID7057652', 'C20H24N4O4', '(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione', 'CHEMBL431770', 'DTXCID8031441', '8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-dimethoxyphenyl)ethenyl)-7-methyl-, (E)-', '606080-73-3', '8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione', '8-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione', 'istradefilina', 'istradefyllinum', 'Istradefyline', 'Istradefylline (JAN/USAN/INN)', 'Istradefylline [USAN:INN:JAN]', '8-[2-(3,4-Dimethoxy-phenyl)-vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-purine-2,6-dione', 'NCGC00253737-01', 'Nourianz (TN)', 'Nouriast (TN)', '8-[(1E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione', 'Istradefylline [USAN]', 'ISTRADEFYLLINE [MI]', '8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-diethyl-3,7-dihydro-7-methyl-1H-purine-2,6-dione', 'ISTRADEFYLLINE [INN]', 'ISTRADEFYLLINE [JAN]', 'MLS006010633', 'SCHEMBL633262', 'SCHEMBL633263', 'GTPL5608', 'ISTRADEFYLLINE [WHO-DD]', '(Z)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione', 'CHEBI:134726', 'IQVRBWUUXZMOPW-PKNBQFBNSA-N', 'HMS3884P16', 'Istradefylline, >=98% (HPLC)', 'BCP02194', 'ISTRADEFYLLINE [ORANGE BOOK]', 'Tox21_113855', 'BDBM50176050', 'HB2134', 'MFCD00928421', 's2790', 'AKOS015966268', 'AM84508', 'BCP9000824', 'CCG-268457', 'CS-0737', 'DB11757', 'AC-30957', 'HY-10888', 'LS-14789', 'SMR004701638', 'CAS-155270-99-8', 'I1100', 'NS00069234', 'SW220139-1', 'D04641', 'KW 6002;KW-6002;KW6002', 'EN300-7393038', 'L001483', 'Q905783', 'SR-01000945278', 'J-009183', 'J-519355', 'SR-01000945278-1', 'BRD-K40096621-001-01-2', '(E)- 8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine', '8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione', '8-[2-(3,4-dimethoxy-phenyl)-vinyl]-1,3-diethyl-7-methyl-3,9-dihydro-purine-2,6-dione', '(E)-8-[2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-1H-Purine-2,6-dione', '8-[(1E)-2-(2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-1H-purine-2,6-dione', '8-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-purine-2,6-dione', 'JQ9', 'Istradefylline', 'Istradefylline', '155270-99-8']	384.179755	2.461220000000001	positive	mcedrug	pluskal_fda_drugs_5005_L16_id
BAPRUDZDYCKSOQ-RITPCOANSA-N	BAPRUDZDYCKSOQ	CC(=O)N1CC(O)CC1C(=O)O	CC(=O)N1C[C@H](O)C[C@H]1C(=O)O	Oxaceprol	['Oxaceprol', '33996-33-7', 'N-Acetyl-L-hydroxyproline', '(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid', 'AC-HYP-OH', 'Jonctum', 'Oxaceprol [INN]', 'Oxaceprolum', 'trans-1-Acetyl-4-hydroxy-l-proline', 'L-Proline, 1-acetyl-4-hydroxy-, (4R)-', 'acetyl hydroxyproline', 'N-Acetylhydroxyproline', 'N-Acetyl-trans-4-hydroxy-L-proline', 'UNII-Q0XV76B96L', 'Q0XV76B96L', 'DTXSID2046410', 'AHP 200', 'EINECS 251-780-6', 'Oxaceprolum [INN-Latin]', '(-)-1-Acetyl-4-hydroxy-L-proline', 'DTXCID0026410', 'Oxaceprol (INN)', 'MFCD00037339', 'Oxaceprolum (INN-Latin)', 'OXACEPROL (MART.)', 'OXACEPROL [MART.]', 'Tejuntivo', 'SMR000857165', 'CAS-33996-33-7', 'NCGC00164517-01', 'Jonctum (TN)', '(4R)-1-acetyl-4-hydroxy-L-proline', 'Acetyl-4-hydroxy-L-proline, trans-1-', 'OXACEPROL [MI]', 'Acetyl-L-4-hydroxyproline', 'OXACEPROL [WHO-DD]', 'SCHEMBL25976', 'MLS001332445', 'MLS001332446', '1-Acetyl-4-hydroxy-L-proline', 'CHEMBL1407356', 'D11AX09', 'M01AX24', 'BAPRUDZDYCKSOQ-RITPCOANSA-N', 'HMS2231J23', 'ACETYL HYDROXYPROLINE [INCI]', 'Tox21_112152', 'AB1252', 'AKOS012536015', 'AKOS015837714', 'Tox21_112152_1', 'CCG-266379', 'CS-5680', 'DB13363', 'Nalpha-Acetyl-L-4-trans-hydroxyproline', 'NCGC00274081-01', '2235464-65-8', 'HY-17490', 'TS-00164', 'NS00100258', 'S3997', 'trans-1-Acetyl-4-hydroxy-L-proline, >=98%', 'D07215', 'EN300-1703718', 'A822032', 'Q408948', 'W-106758', '(2S)-1-acetyl-3-hydroxy-pyrrolidine-2-carboxylic acid', 'Z1160837276', '(2S,4R)-1-acetyl-4-hydroxy-2-pyrrolidinecarboxylic acid', '(2s,4r)-1-acetyl-4-hydroxy-pyrrolidine-2-carboxylic acid', 'InChI=1/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s', 'Oxaceprol', 'Oxaceprol', '33996-33-7']	173.068808	-0.9473	both	mcedrug	pluskal_fda_drugs_5005_L16_id
KTUFNOKKBVMGRW-UHFFFAOYSA-N	KTUFNOKKBVMGRW	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Imatinib	"['Imatinib', '152459-95-5', 'STI571', 'Imatinib (STI571)', 'sti-571', 'Imatinib free base', 'Glamox', 'N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'Cgp 57148', 'STI 571', 'CCRIS 9076', 'UNII-BKJ8M8G5HI', 'BKJ8M8G5HI', 'Imatinib (INN)', 'NSC-743414', 'NSC-759854', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE', 'CHEBI:45783', 'CGP-57148', '152459-95-5 (free base)', 'CHEMBL941', ""alpha-(4-Methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-tolu-p-toluidide"", '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide', 'DTXSID3037125', 'MFCD05662257', 'NSC743414', 'NSC 743414', 'NSC 759854', '4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide', 'Benzamide, 4-((4-methyl)-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-', 'N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide', 'IMATINIB [INN]', 'Imatinib [INN:BAN]', ""alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide"", '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide', 'STI', 'BENZAMIDE, 4-((4-METHYL-1-PIPERAZINYL)METHYL)-N-(4-METHYL-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINOPHENYL)-', 'benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', 'Imatinib (Gleevec)', 'Glamox (TN)', 'SR-01000763561', 'NCGC00159456-02', 'ST1571', 'ST 1571', 'Imatinibum', 'imatinib-CD3', '1iep', '1xbb', 'CGP057148B', 'Gleevec(TM)', '4-((4-Methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide', '4-((4-methylpiperazin-1-yl)methyl)-n-(4-methyl-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)phenyl)benzamide', '4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-(4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL)-BENZAMIDE', '4-(4-Methylpiperazin-1-ylmethyl)-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide; CGP 57148; Genfatinib; Imatinib, Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-', '4-[(4-methyl-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl)-benzamide', '4-[(4-methyl-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl}-benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[(4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide', 'Imatinib, 21', 'Imatinib, Free base', 'Kinome_3724', '112GI019', 'IMATINIB [MI]', 'IMATINIB [VANDF]', 'IMATINIB [WHO-DD]', 'Gleevec (TN) (Novartis)', 'cid_5291', 'SCHEMBL3827', 'IMATINIB [EMA EPAR]', 'STI-571; IMATINIB', '4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide', 'BIDD:GT0047', 'GTPL5687', 'DTXCID1017125', 'BDBM13530', 'EX-A063', 'L01XE01', 'BCPP000205', 'HMS2089D03', 'HMS3244P06', 'HMS3244P10', 'HMS3244P14', 'HMS3656K04', 'HMS3715P03', 'Pharmakon1600-01502276', 'BCP01542', 'AC-524', 'NSC759854', 'NSC800772', 'VCC905240', 'AKOS000280662', 'BCP9000775', 'CCG-101289', 'CS-0964', 'DB00619', 'ES-0058', 'NSC-800772', 'PA-5291', 'SB17306', 'ST-1571', 'MRF-0000449', 'NCGC00159456-01', 'NCGC00159456-03', 'NCGC00159456-04', 'NCGC00159456-05', 'NCGC00159456-06', 'NCGC00159456-07', 'NCGC00159456-09', 'NCGC00159456-16', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide methanesulfonate', 'BI164570', 'HY-15463', 'N-(3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'SY028029', 'AM20090646', 'FT-0651483', 'I0906', 'NS00009172', 'S2475', 'SW197805-5', 'D08066', 'EN300-123057', 'AB00698388-07', 'AB00698388-10', 'AB00698388-11', 'AB00698388-12', 'AB00698388-13', 'AB00698388_15', 'AB00698388_16', 'A809313', 'Q177094', 'Q-201231', 'SR-01000763561-4', 'SR-01000763561-6', 'BRD-K92723993-066-02-9', 'BRD-K92723993-066-04-5', 'Z1546624232', '1080014-82-9', '4-(4-Me-piperazin-1-ylmethyl)-N-[4-Me-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3- pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', '4-[(4-methyl-1-piperazinyl)methyl]-n[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide', 'Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- (9CI)', 'methanesulfonic acid; 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide', 'N-[4-Methyl-3-[[4-(3-pyridyl)-2-pyrimidyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide', 'Imatinib (Mesylate)', '220127-57-1', 'Imatinib', 'Imatinib (Mesylate)', '220127-57-1']"	493.259009	2.9043400000000004	both	mcedrug	pluskal_fda_drugs_5005_L16_id
YYUAYBYLJSNDCX-UHFFFAOYSA-N	YYUAYBYLJSNDCX	Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1	Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1	isoxicam	['isoxicam', '34552-84-6', 'Maxicam', 'Isoxicamum', 'Isoxicamo', 'W 8495', 'EINECS 252-084-5', 'UNII-8XU734C4NG', 'BRN 0577221', 'CHEBI:76163', 'NSC-758436', '4-Hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', '8XU734C4NG', 'DTXSID0045462', 'W-8495', '2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-, 1,1-dioxide', 'NCGC00016829-05', 'CAS-34552-84-6', '4-Hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide', 'DTXCID8025462', 'Pacyl (antiinflammatory)', 'Isoxicamum [INN-Latin]', 'Isoxicamo [INN-Spanish]', '4-hydroxy-3-(5-methyl-3-isoxazolylcarbamoyl)-2-methyl-2H-1,2-benzothiazine 1,1-dioxide', '4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide', 'SR-01000003112', 'Isoxicam [USAN:INN:BAN]', 'Prestwick_505', 'Maxicam (TN)', 'Spectrum_001605', 'ISOXICAM [USAN]', 'Isoxicam (USAN/INN)', 'ISOXICAM [INN]', 'ISOXICAM [MI]', 'Prestwick0_000044', 'Prestwick1_000044', 'Prestwick2_000044', 'Prestwick3_000044', 'Spectrum2_000862', 'Spectrum3_001580', 'Spectrum4_000183', 'Spectrum5_001253', 'ISOXICAM [MART.]', 'ISOXICAM [WHO-DD]', 'SCHEMBL25947', 'BSPBio_000167', 'BSPBio_003120', 'Isoxicam, analytical standard', 'KBioGR_000725', 'KBioSS_002085', 'MLS000069554', 'CHEMBL53292', 'DivK1c_000661', 'SPECTRUM1503242', 'SPBio_000903', 'SPBio_002088', 'BPBio1_000185', 'SCHEMBL1477990', 'CHEMBL1898455', 'HMS502B03', 'KBio1_000661', 'KBio2_002085', 'KBio2_004653', 'KBio2_007221', 'KBio3_002620', 'NINDS_000661', 'HMS1568I09', 'HMS1922M07', 'HMS2092P16', 'HMS2095I09', 'HMS2232A13', 'HMS3373J12', 'HMS3712I09', 'Pharmakon1600-01503242', 'HY-B1130', 'Tox21_110634', 'BDBM50248151', 'CCG-40307', 'MFCD00079374', 'NSC758436', 'AKOS005539580', 'AKOS026749856', 'Tox21_110634_1', 'CS-4726', 'DB08942', 'KS-1364', 'NSC 758436', 'IDI1_000661', 'N-(5-methyl-3-isoxazolyl)-4-hydroxy-2-methyl-2H-1,2-benzthiazine-3-carboxamide 1,1-dioxide', 'SMP1_000071', 'NCGC00016829-01', 'NCGC00016829-02', 'NCGC00016829-03', 'NCGC00016829-04', 'NCGC00016829-06', 'NCGC00016829-09', 'NCGC00023881-03', 'NCGC00023881-04', 'SMR000058828', 'SBI-0051800.P002', 'NS00015434', 'SW220080-1', 'D04639', 'G12284', 'W-9495', 'AB00052335_13', 'AB00052335_14', 'J-019644', 'SR-01000003112-2', 'SR-01000003112-3', 'Q22075801', 'Z2511727314', '4-Hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1?6,2-benzothiazine-3-carboxamide', '4-Hydroxy-2-methyl-N-(5-methylisoxazol-3-yl)-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide', 'isoxicam', 'Isoxicam', '34552-84-6']	335.057592	0.8843799999999999	both	mcedrug	pluskal_fda_drugs_5005_L16_id
WRNXUQJJCIZICJ-UHFFFAOYSA-N	WRNXUQJJCIZICJ	Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1	Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1	Mozavaptan	['Mozavaptan', '137975-06-5', 'Opc-31260', 'Mozavaptan [INN]', 'Opc 31260', 'Mozavaptane', 'N-(4-(5-(dimethylamino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide', 'Mozavaptan free base', 'CHEMBL420762', 'DTXSID8057641', 'OPC31260', '137975-06-5 (free base)', '17OJ42922Y', 'N-(4-(((5RS)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide', 'Benzamide, N-(4-((5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methyl-', 'Benzamide, N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-', 'UNII-17OJ42922Y', 'C27H29N3O2', '5-Dimethylamino-1-(4-(2-methylbenzoylamino)benzoyl)-2,3,4,5-tetrahydro-1H-benzazepine', 'N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide', 'MOZAVAPTAN [MI]', 'MOZAVAPTAN [MART.]', 'MOZAVAPTAN [WHO-DD]', 'N-(4-((5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide', 'OPC31260l', 'GTPL2197', 'SCHEMBL1649322', 'DTXCID9031430', 'BDBM35714', 'CHEBI:135694', 'BCP06718', 'EX-A1127', 'Tox21_113926', 'MFCD00908918', 's2920', 'AKOS015895761', 'AC-4255', 'CCG-268974', 'CS-6286', 'SB18801', 'NCGC00262931-01', 'NCGC00262931-02', 'AS-35085', 'HY-18346', 'CAS-137975-06-5', 'NS00126434', 'A807320', 'L001435', 'Q-101868', 'Q12746116', 'N-[4-(5-dimethylamino2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide', 'N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-2-methyl-benzamide', 'N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-oxomethyl]phenyl]-2-methylbenzamide', 'N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-benzamide', 'Mozavaptan hydrochloride', '138470-70-9', 'mozavaptan HCl', 'Physuline', 'Mozavaptan (hydrochloride)', 'Mozavaptane hydrochloride', 'F39AR1YW1O', 'OPC-31260 (hydrochloride)', 'N-(4-(5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide hydrochloride', '138470-70-9 (HCl)', 'Benzamide, N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-, hydrochloride (1:1)', 'OPC 31260 hydrochloride', 'Mozavaptane hydrochloride (JAN)', 'MOZAVAPTANE HYDROCHLORIDE [JAN]', 'UNII-F39AR1YW1O', 'benzamide, N-(4-((5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methyl-, hydrochloride (1:1)', 'OPC-31260 hydrochloride?', '5-(Dimethylamino)-1-[4-(2-methylbenzamido)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine hydrochloride', 'SCHEMBL1111095', 'CHEMBL5087555', 'CHEBI:31869', 'DTXSID90930125', 'BCP25023', 'MFCD11111965', 'MOZAVAPTAN HYDROCHLORIDE [MI]', 'AKOS015969260', 'AT37448', 'SB18800', 'MOZAVAPTAN HYDROCHLORIDE [WHO-DD]', 'AC-23018', 'MS-28539', 'HY-123593', 'CS-0083763', 'FT-0689853', 'OPC 31260 hydrochloride, >=98% (HPLC)', 'D01855', 'J-007136', 'Q27277577', 'BENZAMIDE, N-(4-((5-(DIMETHYLAMINO)-2,3,4,5-TETRAHYDRO-1H-1-BENZAZEPIN-1-YL)CARBONYL)PHENYL)-2-METHYL-, MONOHYDROCHLORIDE, (+/-)-', 'Benzamide,N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-,hydrochloride(1:1)', 'N-(4-(((5RS)-5-(DIMETHYLAMINO)-2,3,4,5-TETRAHYDRO-1H-BENZO(B)AZEPIN-1-YL)CARBONYL(PHENYL)-2-METHYLBENZAMIDE MONOHYDROCHLORIDE', 'N-[4-[5-(dimethylamino)-2,3,4, 5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide hydrochloride', 'N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride', 'N-{4-[5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide--hydrogen chloride (1/1)', 'Mozavaptan', 'Mozavaptan (hydrochloride)', '138470-70-9']	427.225977	4.310560000000004	both	mcedrug	pluskal_fda_drugs_5005_L16_id
PFTAWBLQPZVEMU-DZGCQCFKSA-N	PFTAWBLQPZVEMU	Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1	Oc1cc(O)c2C[C@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1	(+)-catechin	"['(+)-catechin', 'Cianidanol', 'CATECHIN', '154-23-4', 'Catechuic acid', 'Catechinic acid', 'Cyanidanol', 'D-Catechin', 'Catergen', 'Cianidol', '(+)-Catechol', '(+)-Cyanidanol', 'Biocatechin', '(+)-Cyanidan-3-ol', 'D-Catechol', 'D-(+)-Catechin', 'Dexcyanidanol', 'Catechin (flavan)', 'Catechol (flavan)', '(+)-Catechin Hydrate', '(2R,3S)-Catechin', '(2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol', '3-Cyanidanol, (+)-', 'DL-Catechin', 'Cianidanolum', 'Transepar', '(2R,3S)-(+)-Catechin', 'dl-Catechol', '(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'CCRIS 6855', 'Catechin, d-', '(+)-Cianidanol', ""3,3',4',5,7-Flavanpentol"", '7295-85-4', 'KB-53', ""(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol"", 'NSC 2819', 'NSC-2819', '2,3-trans-catechin', '(+)-Cyanidanol-3', '2,3-Dihydro-4-desoxoquercetin', 'CHEBI:15600', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol', '2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-', 'Cianidanolum [INN-Latin]', 'AI3-22757', 'EINECS 205-825-1', ""(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol"", 'UNII-8R1V1STN48', 'Catechol (+)', '(+/-)-Catechin', '8R1V1STN48', 'NSC2819', ""(2R,3S)-3,3',4',5,7-Flavanpentol"", 'CATECHIN, D', '2H-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-', 'Catechu', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'CHEMBL311498', 'DTXSID3022322', '(+)-2-(3,4-Dihydroxyphenyl)-3,5,7-chromantriol', 'MFCD00075649', '5J4Y243W61', '100786-01-4', 'Gambier', 'Katha', ""trans-(+)-3,3',4',5,7-Flavanpentol"", 'Zyma', 'Cianidanolum (INN-Latin)', 'Cyanidanol-3', 'CIANIDANOL (MART.)', 'CIANIDANOL [MART.]', '(+)-Cyanidol-3', 'Cutch (dye)', ""(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol"", '(+)-CATECHIN (USP-RS)', '(+)-CATECHIN [USP-RS]', 'Catechin-(+,-) hydrate', 'Epicatechin-(-)', 'Catechin (hydrate)', 'Cianidanol [INN:JAN]', 'MLS001056745', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol', 'Catechine dl-form', '(+-)-catechin', '(+/-)-catechol', 'KB 53', 'SR-01000075742', '88191-48-4', 'SMR000326724', 'Catechinate', 'Catechuate', 'Drenoliver', 'rac-catechin', 'Tanningenic acid', 'DL-Catechine', 'UNII-5J4Y243W61', '(+)-Catechin;Cianidanol;Catechuic acid', 'Z 7300', 'Teafuran 30A', 'KXN', 'Prestwick_998', 'Sunkatol No. 1', 'EINECS 230-731-2', 'Slim 2', '2-(3,4-Dihydroxyphenyl)chromane-3,5,7-triol', 'RACEMIC CATECHIN', 'Spectrum_000395', '(+)-Catechin,(S)', '2-(3,4-Dihydroxyphenyl)-3,5,7-chromanetriol #', 'CATECHIN [MI]', 'CATECHIN, DL-', 'CATECHIN [VANDF]', 'CIANIDANOL [INN]', 'CIANIDANOL [JAN]', 'Prestwick0_000642', 'Prestwick0_000817', 'Prestwick1_000642', 'Prestwick1_000817', 'Prestwick2_000642', 'Prestwick2_000817', 'Prestwick3_000642', 'Spectrum2_000167', 'Spectrum3_000242', 'Spectrum4_001763', 'Spectrum5_000345', 'Epitope ID:116872', '(+/-)-Catechin xHydrate', 'CIANIDANOL [WHO-DD]', 'Lopac0_000219', 'SCHEMBL19741', 'BSPBio_000643', 'BSPBio_001624', 'KBioGR_002245', 'KBioSS_000875', '8001-48-7', '154-23-4 , anhydride', 'BIDD:ER0378', 'DivK1c_000647', 'SPBio_000033', 'SPBio_002564', 'SPBio_002634', 'CATECHIN DL-FORM [MI]', 'BPBio1_000709', 'cid_107957', 'DTXCID202322', '(3S,2R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'CATECHOL, (+/-)-', 'ACon1_001489', 'BDBM23416', 'BDBM60836', 'CIANIDANOL, (+/-)-', 'HMS502A09', 'KBio1_000647', 'KBio2_000875', 'KBio2_003443', 'KBio2_006011', 'KBio3_001124', 'YK-85 Light Yellow Powder 85', '4c94', 'NINDS_000647', 'DTXSID001349029', 'HMS1570A05', 'HMS1570D15', 'HMS2097A05', 'HMS3260L19', 'Pharmakon1600-00210205', '(+)-Catechin, analytical standard', 'HY-N0898', 'TNP00270', 'Tox21_500219', 'CCG-40007', 'LMPK12020001', 'NSC755824', 's3974', 's4722', 'trans3,3,4,5,7 pentahydroxyflavane', 'AKOS015960546', 'trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'CS-3759', 'DB14086', 'LP00219', 'ND-0342', 'NSC-755824', 'SDCCGMLS-0066526.P001', 'SDCCGSBI-0050207.P004', 'IDI1_000647', 'NCGC00017331-01', 'NCGC00017331-02', 'NCGC00017331-03', 'NCGC00017331-04', 'NCGC00017331-05', 'NCGC00017331-19', 'NCGC00093689-01', 'NCGC00093689-02', 'NCGC00093689-03', 'NCGC00260904-01', 'AC-11608', 'AC-35859', 'AS-72772', 'NCI60_002303', '(+)-Catechin 1000 microg/mL in Acetone', 'SBI-0050207.P003', '1ST000259', 'EU-0100219', 'NS00004541', '( inverted exclamation markA)-Catechin hydrate', '(+)-Catechin 1000 microg/mL in Acetonitrile', 'C 1251', 'C06562', 'D95105', 'H10916', 'AB00051886_13', 'EN300-6498629', '(+/-)-Catechin 1000 microg/mL in Acetonitrile', 'A809512', 'A878497', 'NATURAL BROWN 3 (CUTCH EXTRA OR GAMBIER)', 'Q415007', '(+)-CATECHIN (CONSTITUENT OF MARITIME PINE)', 'Q-100183', 'SR-01000075742-1', 'SR-01000075742-7', 'SR-01000075742-8', 'SR-01000075742-9', 'BRD-K58736316-001-07-9', 'BRD-K58736316-001-08-7', 'SR-01000075742-10', 'SR-01000075742-12', 'SR-01000075742-14', '(+)-CATECHIN (CONSTITUENT OF MARITIME PINE) [DSC]', 'D4A04A57-7609-451F-A446-53F4DFAD15F5', '(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;hydrate', '(+)-Catechin, United States Pharmacopeia (USP) Reference Standard', '(+)-CATECHIN (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', '(+)-CATECHIN (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)', '(+)-Catechin, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;hydrate', '(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate', '(2R-trans)-2-(3,4-Dihydroxyphenyl)-3-4-dihydro-2H-1-benzopyran-3,5,7-triol', '2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2R-trans)', '2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-', '2H-1-BENZOPYRAN-3,5,7-TRIOL, 2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2S,3R)-REL-', '321-01-7', 'InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s', '(+)-catechin', 'Catechin', '154-23-4']"	290.079038	-0.8753700000000004	both	mcedrug	pluskal_fda_drugs_5005_L17_id
JIRBAUWICKGBFE-MNRDOXJOSA-N	JIRBAUWICKGBFE	CC1(C)SC2C(NC(=O)C(C(=O)Oc3cc4c(cc3)CCC4)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3cc4c(cc3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O	Carindacillin	['Carindacillin', 'Carbenicillin indanyl', 'Indanyl carbenicillin', '35531-88-5', 'Carindacilina', 'Carindacilline', 'Carindacillinum', 'Carindacillin [INN]', '(2S,5R,6R)-6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXSID6048705', 'CHEBI:52015', 'Carindacillin (INN)', '5V278481KE', 'NCGC00181917-01', '6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid', 'Carindacilina [INN-Spanish]', 'Carindacilline [INN-French]', 'Carindacillinum [INN-Latin]', '(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'BRN 1234450', 'CP 15464', 'UNII-5V278481KE', 'CARINDACILLIN [MI]', 'CHEMBL1596', 'SCHEMBL33855', 'N-((2R,5R,6R)-2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamidsaeure', 'CARINDACILLIN [WHO-DD]', 'DTXCID3028631', 'GTPL12276', 'Tox21_113101', 'DB09319', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-((2,3-dihydro-1H-inden-5-yl)oxy)-1,3-dioxo-2-phenylpropyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-', 'CAS-35531-88-5', 'NS00011622', 'D07621', 'EN300-19766048', 'Q27123095', '(2S,5R,6R)-6-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '1-(5-INDANYL)(2S,5R,6R)-N-(2-CARBOXY-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPT-6-YL)-2-PHENYLMALONAMATE', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((3-((2,3-DIHYDRO-1H-INDEN-5-YL)OXY)-1,3-DIOXO-2-PHENYLPROPYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S,5R,6R)-', 'Carbenicillin indanyl sodium', 'carindacillin sodium', '26605-69-6', 'Urobac', 'Indanyl carbenicillin sodium salt', 'Sodium Indanylcarbinicillin', 'GU-Pen', 'Sodium 5-indanylcarbenicillin', 'I-CBPC', 'Carindacillin sodium salt', 'UNII-4OUL81K2RT', '4OUL81K2RT', 'CHEBI:31358', 'Carindacillin (sodium)', 'CP-15,464-2', 'EINECS 247-845-3', 'Carindacillin Sodium (JAN)', 'Carindacillin Sodium [JAN]', 'CP 15464-2', 'CP-15464-2', 'Carbenicillin indanyl sodium [USAN:USP]', '1-(5-Indanyl)(2S,5R,6R)-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamate monosodium salt', 'sodium;(2S,5R,6R)-6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'CARINDACILLIN SODIUM (MART.)', 'CARINDACILLIN SODIUM [MART.]', 'Carbenicillin indanyl sodium (USAN:USP)', 'Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenyl-, 1-(5-indanyl) ester, monosodium salt', 'CARBENICILLIN INDANYL SODIUM (USP-RS)', 'CARBENICILLIN INDANYL SODIUM [USP-RS]', 'CARBENICILLIN INDANYL SODIUM (USP IMPURITY)', 'CARBENICILLIN INDANYL SODIUM [USP IMPURITY]', 'Geocillin (TN)', '1-(5-Indanyl)(2S,5R,6R)-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-2-phenylmalonamate monosodium salt', 'sodium (2S,5R,6R)-6-((3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'sodium (2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium 6beta-(2-((2,3-dihydro-1H-inden-5-yloxy)carbonyl)-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate', 'sodium 6beta-(3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido)-2,2-dimethylpenam-3alpha-carboxylate', 'sodium 6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate', 'sodium 6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate', 'Carbenicillin Indanyl Sodium [USAN]', 'Carindapen;Geocillin;Indanyl carbenicillin sodium salt', 'SCHEMBL33856', 'CHEMBL1200991', 'Carbenicillin indanyl sodium (USP)', 'CARINDACILLIN SODIUM [WHO-DD]', 'CARINDACILLIN SODIUM SALT [MI]', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-((2,3-dihydro-1H-inden-5-yl)oxy)-1,3-dioxo-2-phenylpropyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta))-', 'CARBENICILLIN INDANYL SODIUM [VANDF]', 'HY-108880', 'CS-0031237', 'NS00084517', 'D01283', 'G13099', 'CARBENICILLIN INDANYL SODIUM [ORANGE BOOK]', 'Q3658672', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((3-((2,3-DIHYDRO-1H-INDEN-5-YL)OXY)-1,3-DIOXO-2-PHENYLPROPYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-.', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((3-((2,3-DIHYDRO-1H-INDEN-5-YL)OXY)-1,3-DIOXO-2-PHENYLPROPYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, (2S-(2alpha,5alpha,6beta))-.', 'sodium;(2S, 5R, 6R)-6-[[3-(2, 3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Carindacillin', 'Carindacillin (sodium)', '26605-69-6']	494.151158	1.86966	both	mcedrug	pluskal_fda_drugs_5005_L17_id
CIWBSHSKHKDKBQ-JLAZNSOCSA-N	CIWBSHSKHKDKBQ	O=C1OC(C(O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	l-ascorbic acid	['l-ascorbic acid', 'ascorbic acid', 'vitamin C', '50-81-7', 'L-ascorbate', 'Ascoltin', 'ascorbate', 'L(+)-Ascorbic acid', 'Ascorbicap', 'Cevitamic acid', 'Laroscorbine', 'Testascorbic', 'Allercorb', 'Ascorbajen', 'Ascorbutina', 'Ascorteal', 'Ascorvit', 'Cantaxin', 'Cebicure', 'Cegiolan', 'Celaskon', 'Cenetone', 'Cenolate', 'Cescorbat', 'Cetemican', 'Cevatine', 'Cevitamin', 'Citriscorb', 'Colascor', 'Concemin', 'Lemascorb', 'Proscorbin', 'Roscorbic', 'Secorbate', 'Viforcit', 'Viscorin', 'Vitacimin', 'Vitamisin', 'Vitascorbol', 'Adenex', 'Ascorb', 'Ascorin', 'Cantan', 'Cebion', 'Cebione', 'Ceglion', 'Cemagyl', 'Cemill', 'Cereon', 'Cergona', 'Cetamid', 'Cevimin', 'Cevital', 'Cevitan', 'Cevitex', 'Ciamin', 'Hybrin', 'Redoxon', 'Ribena', 'Vicelat', 'Vitace', 'Vitacee', 'Vitacin', 'Cebid', 'Cecon', 'Celin', 'Cevex', 'Cipca', 'Hicee', 'Xitix', 'Davitamon C', 'Arco-cee', 'Planavit C', 'Catavin C', 'Ce lent', 'Liqui-Cee', 'Vicomin C', 'Cee-Vite', 'Cevi-Bid', 'Natrascorb', 'Scorbacid', 'Scorbu-C', 'Duoscorb', 'C-Level', 'C-Vimin', 'Cetane-Caps TD', 'Cewin', 'C-Long', 'C-Quin', 'C-Span', 'Meri-C', 'Cee-Caps TD', 'Cevalin', 'Antiscorbic vitamin', '3-Oxo-L-gulofuranolactone', 'L-Lyxoascorbic acid', 'L-Xyloascorbic acid', 'Ce-Mi-Lin', 'Acidum ascorbicum', 'Antiscorbutic vitamin', 'Natrascorb injectable', 'IDO-C', 'Cetane-Caps TC', 'Acidum ascorbinicum', 'CE-VI-Sol', '3-Keto-L-gulofuranolactone', 'L-(+)-Ascorbic Acid', 'Kyselina askorbova', 'Dora-C-500', 'Ascor-B.I.D.', 'Ascorbicab', '(R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Acido ascorbico', 'Acide ascorbique', 'Cortalex', 'Ferancee', 'Stuartinic', 'Tolfrinic', 'L-Threoascorbic acid', 'Caswell No. 061B', 'Antiscorbutic factor', 'FEMA No. 2109', 'L-3-Ketothreohexuronic acid lactone', 'Ascorbinsaeure', '(+)-Ascorbic acid', 'Chromagen', 'Kyselina askorbova [Czech]', 'Ascor', 'NCI-C54808', 'Ascorbicum acidum', 'Ferrous ascorbate', 'Acide ascorbique [INN-French]', 'Acido ascorbico [INN-Spanish]', 'Acidum ascorbicum [INN-Latin]', 'Sodascorbate', 'CCRIS 57', 'L-threo-Hex-2-enonic acid, gamma-lactone', 'L-threo-Ascorbic acid', 'Chewcee', 'Citrovit', 'HSDB 818', 'Juvamine', '3-Oxo-L-gulofuranolactone (enol form)', 'Vasc', 'UNII-PQ6CK8PD0R', 'PQ6CK8PD0R', 'Rovimix C', 'Scorbu C', 'EINECS 200-066-2', 'NSC 33832', 'Ascorbic acid, l-', 'Cetebe', 'Ascorbin', 'Ronotec 100', 'Ascorbyl radical', 'INS NO.300', 'DTXSID5020106', 'Rontex 100', 'CHEBI:29073', 'INS-300', 'Hex-2-enonic acid gamma-lactone, L-threo-', 'E-300', 'L-Ascorbic acid (GMP)', 'MFCD00064328', 'NSC-33832', 'Iron(II) ascorbate', 'NSC-218455', 'component of E and C-Level', 'component of Endoglobin Forte', 'E300', 'DTXCID90106', 'Vitamin c (as ascorbic acid)', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one', 'Ascorbic acid [USP:INN:BAN:JAN]', 'component of Cortalex', 'component of Ferancee', 'NSC 218455', '6730-29-6', 'cevibid', 'NCGC00164357-01', 'Ester-C', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one', 'ASCORBIC ACID (II)', 'ASCORBIC ACID [II]', 'L-Ascorbic acid 1000 microg/mL in Acetonitrile', 'Ascorbinsaure', 'Kangbingfeng', '53262-66-1', 'Ceklin', 'ASCORBIC ACID (MART.)', 'ASCORBIC ACID [MART.]', 'Acide ascorbique (INN-French)', 'Acido ascorbico (INN-Spanish)', 'Acidum ascorbicum (INN-Latin)', 'ASCORBIC ACID (USP-RS)', 'ASCORBIC ACID [USP-RS]', 'Parentrovite', 'Cell C', 'NSC33832', 'Ascorbic acid (USP:INN:BAN:JAN)', 'Viscorin 100M', 'ASCORBIC ACID (EP MONOGRAPH)', 'ASCORBIC ACID [EP MONOGRAPH]', 'ASCORBIC ACID (USP MONOGRAPH)', 'ASCORBIC ACID [USP MONOGRAPH]', 'Suncoat VC 40', 'Acid, Ascorbic', '(5R)-5-((1S)-1,2-DIHYDROXYETHYL)-3,4-DIHYDROXYFURAN-2(5H)-ONE', 'Ascorbicap (TN)', 'Xyloascorbic acid, L-', 'Ascoltin (TN)', '[14C]ascorbic acid', 'Ascorbic acid [BAN:INN:JAN]', '[14C]-ascorbic acid', 'ascorbic acid (vit C)', 'L-Ascorbic acid, meets USP testing specifications', '2-(1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3-one', 'DTXSID7048112', 'Ascorbinezuur', 'Cevitamate', 'Asorbicap', 'Clairfore', 'CleanFlex', 'L-lyxoascorbate', 'L-xyloascorbate', '.Ascorbinsaure', 'New Clairfore', 'vitamine C', 'Vitamina C', '3eka', 'Ester C', '(+)-ascorbate', 'L(+)-ascorbate', 'L-threo-hex-2-enono-1,4-lactone', 'HICELl', 'L-Ascorbic acid, free radical form', 'L-(+)-ascorbate', 'Vitamin C,(S)', 'E 300', 'Ascorbic Acid1505', 'NEO-VALDRIN', 'VITA RICH', 'Dr Cellapy SR Premium', 'VIT C', '(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one', 'Prestwick3_000325', 'L-Ascorbic acid, 99%', 'ASCOR (TN)', 'SCHEMBL785', 'hex-1-enofuranos-3-ulose', 'bmse000182', 'VITAMIN C [VANDF]', 'Vitamin C (Ascorbic acid)', 'ASCORBIC ACID [MI]', 'SCHEMBL4430', 'ASCORBIC ACID [FCC]', 'ASCORBIC ACID [INN]', 'ASCORBIC ACID [JAN]', 'L-Ascorbic acid, FCC, FG', 'L-Ascorbic Acid, Free Acid', 'ASCORBIC ACID [FHFI]', 'ASCORBIC ACID [HSDB]', 'ASCORBIC ACID [INCI]', 'BSPBio_000329', '(r)-5-(1,2-dihydroxy-ethyl)-3,4-dihydroxy-5h-furan-2-one', 'MLS002153776', 'AROMACURA SHOWER FILTER', 'ASCORBIC ACID [VANDF]', 'CHEMBL40274', 'L-Ascorbic acid, cell culture', 'BPBio1_000363', 'GTPL4532', 'GTPL4781', 'L-Ascorbic acid, reagent grade', 'ASCORBIC ACID [WHO-DD]', 'ASCORBIC ACID [WHO-IP]', 'L-Ascorbic acid, >=99.0%', 'CHEBI:22652', 'HY-B0166G', 'DTXCID50820452', 'DTXSID50986567', 'Ascorbic acid (JP17/USP/INN)', 'CHEBI:176783', 'HMS2096A11', 'HMS2231N16', 'HMS3713A11', 'L-Ascorbic acid ACS reagent grade', '(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxy-furan-3-one', 'ASCORBIC ACID [ORANGE BOOK]', 'BCP27915', 'HY-B0166', 'L-Threoascorbic acid,Antiscorbutic factor,Vitamin C;(R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one', 'Tox21_110315', 'Tox21_112104', 'Tox21_202127', 'Tox21_302958', 'gamma-lactone L-threo-Hex-2-enonate', 'HB1238', 'L-Ascorbic acid, analytical standard', 'L-Ascorbic acid, AR, >=99.5%', 's3114', 'AKOS016843589', 'Tox21_112104_1', 'CCG-207946', 'DB00126', 'L-Ascorbic acid, mixt. with vitamin B', 'ACIDUM ASCORBICUM [WHO-IP LATIN]', 'gamma-lactone L-threo-Hex-2-enonic acid', 'L-Ascorbic acid, ACS reagent, >=99%', 'NCGC00091517-01', 'NCGC00091517-02', 'NCGC00091517-03', 'NCGC00091517-06', 'NCGC00188972-01', 'NCGC00256504-01', 'NCGC00259676-01', 'BP-12831', 'SMR001233160', 'L-Ascorbic acid, plant cell culture tested', 'L-Ascorbic acid, reagent grade, crystalline', 'A0537', 'AB00376923', 'Ascorbic Acid (L-Ascorbic Acid; Vitamin C)', 'CS-0626121', 'NS00001126', 'SW198791-2', 'L-Ascorbic acid, BioUltra, >=99.5% (RT)', 'L-Ascorbic acid, tested according to Ph.Eur.', 'C00072', 'D00018', 'E80759', 'EN300-708766', 'L-Ascorbic acid, p.a., ACS reagent, 99.0%', '2,3-DEHYDRO-L-THREO-HEXONO-1,4-LACTONE', 'AB00376923_04', 'AB00376923_05', 'Celladix C.E.F ADVANCED BRIGHTENING AMPOULE', 'L-Ascorbic acid, JIS special grade, >=99.0%', 'L-Ascorbic acid, Vetec(TM) reagent grade, 99%', 'L-Ascorbic acid, BioXtra, >=99.0%, crystalline', 'Q199678', '2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one', 'L-Ascorbic acid, puriss. p.a., >=99.0% (RT)', 'Q27101942', '47A605F0-4187-47A8-B0CE-F9E7DA1B0076', 'L-Ascorbic acid, p.a., ACS reagent, reag. ISO, 99.7%', 'Ascorbic acid, British Pharmacopoeia (BP) Reference Standard', 'Ascorbic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Ascorbic acid, certified reference material, TraceCERT(R)', 'L-Ascorbic acid, powder, cell culture tested, gamma-irradiated', 'Ascorbic acid, United States Pharmacopeia (USP) Reference Standard', '4-((E)-2-[(2-HYDROXYETHYL)SULFANYL]DIAZENYL)BENZENECARBOXYLICACID', '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)', 'L-Ascorbic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99%', 'L-Ascorbic acid, suitable for cell culture, suitable for plant cell culture, >=98%', 'L-Ascorbic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.7-100.5% (oxidimetric)', 'l-ascorbic acid', 'L-Ascorbic acid', '50-81-7']	176.032088	-1.4073999999999995	missing	mcedrug	pluskal_fda_drugs_5005_L17_id
GXJABQQUPOEUTA-RDJZCZTQSA-N	GXJABQQUPOEUTA	CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1nccnc1)B(O)O	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O	Bortezomib	['Bortezomib', '179324-69-7', 'Velcade', 'PS-341', 'Bortezomib (PS-341)', 'LDP-341', 'radiciol', 'Ps 341', 'Bortezomib accord', '((R)-3-Methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butyl)boronic acid', 'DPBA', '[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid', 'NSC-681239', 'C19H25BN4O4', 'Peptide boronate', 'LDP 341', 'MLN-341', 'PS 341 (pharmaceutical)', 'Boronic acid, B-[(1R)-3-methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propyl]amino]butyl]-', 'UNII-69G8BD63PP', 'MG 341', 'NSC 681239', '69G8BD63PP', 'Bortezomib (Velcade)', 'N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE', 'DTXSID3040980', 'CHEBI:52717', 'HSDB 7666', 'MG-341', 'CHEMBL325041', 'DTXCID1020980', 'MFCD09056737', 'NSC681239', 'NCGC00242506-02', 'S1013', 'BORTEZOMIB (MART.)', 'BORTEZOMIB [MART.]', 'N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide', 'N-((1S)-1-Benzyl-2-(((1R)-1-(dihydroxyboranyl)-3-methylbutyl)amino)-2-oxoethyl)pyrazinecarboxamide', 'Pyz-Phe-boroLeu', '(R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butylboronic acid', '[(1R)-3-methyl-1-({(2S)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid', 'Boronic acid, ((1R)-3-methyl-1-(((2S)-1-oxo-3-phenyl-2-((pyrazinylcarbonyl)amino)propyl)amino)butyl)-', 'N-((1S)-1-benzyl-2-(((1R)-1-(dihydroxyboranyl)-3-methylbutyl)amino)2-oxoethylpyrazinecarboxamide', 'Velcade (TN)', 'CAS-179324-69-7', '[(1R)-3-Methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]boronic acid', 'bortezomibum', 'Bortexomib', 'Brotezamide', 'PROSCRIPT BORONIC ACID', 'Bortezomib [USAN:INN:BAN]', 'Bortezomib hydrate', 'Bortezomib,Velcade', 'LPD 341', 'LPD-341', 'N-((1R)-1-(DIHYDROXYBORYL)-3-methylbutyl)-N-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide', 'NCGC00168751-01', 'NCGC00181022-01', '((1R)-3-Methyl-1-(((2S)-3-phenyl-2-((pyrazinylcarbonyl)amino)propanoyl)amino)butyl)boronic acid', '[(1R)-3-Methyl-1-[[(2S)-3-phenyl-2-[(pyrazinylcarbonyl)amino]propanoyl]amino]butyl]boronic acid', 'N-((1R)-1-(dihydroxyboranyl)-3-methylbutyl)-N(alpha)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide', 'N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-N(alpha)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide', 'Bortezomib- Bio-X', 'Bortezomib [USAN]', 'Velcade (Millenium)', '3mg0', 'BORTEZOMIB [MI]', 'Bortezomib for Injection', 'BORTEZOMIB [INN]', 'BORTEZOMIB [JAN]', 'BORTEZOMIB [HSDB]', 'PS-341 [Bortezomib]', 'BORTEZOMIB [VANDF]', 'BORTEZOMIB [WHO-DD]', 'MLS004774142', 'Bortezomib (JAN/USAN/INN)', 'BORTEZOMIB [EMA EPAR]', 'SCHEMBL192129', 'GTPL6391', 'BORTEZOMIB [ORANGE BOOK]', 'BORTEZOMIB HYDRATE [JAN]', 'L01XX32', 'GXJABQQUPOEUTA-RDJZCZTQSA-N', 'EX-A8373', 'Tox21_112630', 'Tox21_112672', 'BDBM50069989', 'HB4036', 'NSC756655', 'AKOS015909706', 'Tox21_112672_1', 'AM81235', 'CCG-268449', 'CS-1039', 'DB00188', 'NSC-756655', 'Bortezomib (Velcade,MG-341,PS-341)', 'NCGC00242506-01', 'NCGC00242506-06', 'NCGC00242506-07', 'AS-15721', 'BB164258', 'HY-10227', 'NCI60_029010', 'SMR003500787', 'B5741', 'NS00006197', 'SW208077-3', 'A18332', 'D03150', 'EN300-657180', 'AB01273951-01', 'AB01273951-02', 'AB01273951_03', 'Q419319', 'SR-01000939863', 'SR-01000939863-2', 'BRD-K88510285-001-02-0', 'Z2213886907', '((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butyl)boronicacid', '(R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-6-carboxamido)propanamido)butylboronic acid', '[(1R)-3-methyl-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]butyl]boronic acid', '(1R)-3-Methyl-1-({(2S)-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propanoyl}amino)butylboronic acid, AldrichCPR', '(R)-3-METHYL-1-((S)-3-PHENYL-2-(PYRAZINE-2-CARBOXAMIDO)PROPANAMIDO)BUTAN-2-YLBORONIC ACID', '[(1R)-3-Methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]-butyl]boronic acid', '1610526-91-4', 'Boronic acid, (3-methyl-1-((1-oxo-3-phenyl-2-((pyrazinylcarbonyl)amino)propyl)amino)butyl)-, (S-(R*,S*))-', 'Boronic acid, [(1(R)-3-methyl-1-[[(2S)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]-', 'Bortezomib', 'Bortezomib', '179324-69-7']	384.196886	0.2511799999999998	both	mcedrug	pluskal_fda_drugs_5005_L17_id
IQADUMSPOQKAAO-UHFFFAOYSA-N	IQADUMSPOQKAAO	CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1	CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1	Oxeladin	['Oxeladin', '468-61-1', '2-(2-Diethylaminoethoxy)ethyl 2-ethyl-2-phenylbutyrate', '2-[2-(Diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate', 'SNC1080T5Y', '2-Ethyl-2-phenylbutyric acid 2-(2-diethylaminoethoxy)ethyl ester', 'Ethanol, 2-(2-(diethylamino)ethoxy)-, 2-ethyl-2-phenylbutyrate', 'Oxeladin (INN)', 'Oxeladina [INN-Spanish]', 'Oxeladina', 'OXELADIN [INN]', 'BUTYRIC ACID, 2-ETHYL-2-PHENYL-, 2-(2-(DIETHYLAMINO)ETHOXY)ETHYL ESTER', 'Oxeladine [INN-French]', 'Oxeladinum [INN-Latin]', 'Oxeladinum', 'Oxeladine', 'Oxeladin [INN:BAN:DCF]', 'EINECS 207-412-1', 'BRN 2003403', 'UNII-SNC1080T5Y', 'Oxelaidin', 'Oxeladin tannate', 'Pectamol (Salt/Mix)', 'OXELADIN [MI]', 'OXELADIN [WHO-DD]', 'alpha,alpha-Diethylbenzeneacetic acid 2-(2-(diethylamino)ethoxy)ethyl ester', 'EC 207-412-1', '4-09-00-01906 (Beilstein Handbook Reference)', 'MLS001047519', 'SCHEMBL405413', 'CHEMBL1500276', 'DTXSID0048343', 'CHEBI:135424', 'HMS2800D17', 'HMS3604M03', 'AKOS005711563', 'DB04822', 'Benzeneacetic acid, .alpha.,.alpha.-diethyl-, 2-[2-(diethylamino)ethoxy]ethyl ester', 'NCGC00389219-01', 'NCGC00389219-02', 'SMR000425406', 'SBI-0207046.P001', 'NS00007663', 'D08310', 'AB00658553_05', 'AB00658553_06', 'EN300-18553895', 'Q4332778', '2-[2-(Diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate #', '2-(2-DIETHYLAMINOETHOXY)-ETHYL 2-ETHYL-2-PHENYLBUTYRATE', '2-(2-Diethylaminoethoxy)ethyl .alpha.,.alpha.-diethylphenylacetate', '.alpha.,.alpha.-Diethylbenzeneacetic acid 2-(2-(diethylamino)ethoxy)ethyl ester', '2-Ethyl-2-phenyl-butyric acid 2-(2-diethylamino-ethoxy)-ethyl ester; compound with  3-carboxy-3-hydroxy-pentanedioic acid', 'oxeladin citrate', '52432-72-1', 'Oxeladin (citrate)', 'Oxeladin citrate salt', 'Oxeladin Hydrogen Citrate', 'Oxeladin citrate [JAN]', 'DTXSID4046608', 'NSC-759231', 'Oxeladin citrate (JAN)', '2-(2-(Diethylamino)ethoxy)ethyl 2-ethyl-2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate', 'Oxeladinecitrate', 'Oxeladindihydrogencitrat', 'OXELADIN CITRATE [MI]', 'SCHEMBL405412', 'CHEMBL2354637', 'DTXCID2026608', 'OXELADIN CITRATE [MART.]', 'KVKJFNUGVOFNGU-UHFFFAOYSA-N', 'OXELADIN CITRATE [WHO-DD]', 'HMS3264M05', 'Pharmakon1600-01505774', 'BCP32879', 'CCA43272', 'HY-B1216', 'Tox21_112419', 'NSC759231', 's4402', 'AKOS016033565', 'CCG-213984', 'CS-4842', '2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid', 'BS-17215', 'Oxeladin citrate salt, analytical standard', 'CAS-52432-72-1', 'NS00088906', 'D01576', 'E75909', 'Oxeladin citrate salt;Oxeladin Hydrogen Citrate', 'OXELADIN HYDROGEN CITRATE [EP MONOGRAPH]', 'SR-01000773049', '2-(2-Diethylaminoethoxy)ethyl ,-diethylphenylacetate', 'SR-01000773049-2', 'Q27261748', 'Oxeladin hydrogen citrate, European Pharmacopoeia (EP) Reference Standard', '2-(2-DIETHYLAMINOETHOXY)ETHYL 2-ETHYL-2-PHENYLBUTYRATE DIHYDROGEN CITRATE', '2-(2-(Diethylamino)ethoxy)ethyl2-ethyl-2-phenylbutanoate2-hydroxypropane-1,2,3-tricarboxylate', 'BENZENEACETIC ACID, .ALPHA.,.ALPHA.-DIETHYL-, 2-(2-(DIETHYLAMINO)ETHOXY)ETHYL ESTER, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', 'Oxeladin', 'Oxeladin (citrate)', '52432-72-1']	335.246044	3.5912900000000016	positive	mcedrug	pluskal_fda_drugs_5005_L17_id
GCFBRXLSHGKWDP-XCGNWRKASA-N	GCFBRXLSHGKWDP	CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O	cefoperazone	['cefoperazone', '62893-19-0', 'Cefobid', 'Cefoperazono', 'Cefoperazonum', 'Medocef', 'Cefob', 'Cefoperazone dihydrate', 'Peracef', 'Cefoperazone acid', 'Cefoperazone (Cefobid)', 'CHEBI:3493', 'Cefoperazine', 'Cefoperazone (sodium salt)', 'Cefoperazone (INN)', 'MFCD00865067', '7U75I1278D', '62893-20-3', 'Cefobid (TN)', 'CEFOPERAZONE [INN]', 'Cefoperazonum [INN-Latin]', 'Cefoperazono [INN-Spanish]', '(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinylcarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'Cefozon', '(6R,7R)-7-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefoperazone [INN:BAN]', 'Bioperazone', 'Cefoperazon', 'Myticef', 'Pathozone', 'UNII-7U75I1278D', 'Cefoperazone,(S)', 'EINECS 263-749-4', 'BRN 0603333', 'CP 52640', 'Prestwick0_000327', 'Prestwick1_000327', 'Prestwick2_000327', 'Prestwick3_000327', 'CEFOPERAZONE [MI]', 'CEFOPERAZONE [VANDF]', 'Peracef [veterinary] (TN)', 'SCHEMBL37056', 'BSPBio_000333', 'BIDD:GT0677', 'CEFOPERAZONE [WHO-DD]', 'SPBio_002254', 'BPBio1_000367', 'CHEMBL507674', 'DTXSID2022759', 'GTPL12025', 'HMS2090M09', 'HY-B0210', 'BDBM50390999', 's1611', 'AKOS015895629', 'CCG-270325', 'DB01329', 'NCGC00179599-01', '(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'AS-13298', 'C2768', 'Cefoperazone 1000 microg/mL in Acetonitrile', 'NS00098776', 'SW198793-3', 'C-2485', 'C06883', 'D07645', 'EN300-6733818', 'Cefoperazone, Antibiotic for Culture Media Use Only', 'Q2325775', 'BRD-K02292852-335-03-1', 'Z2242164637', '(6R,7R)-7-((R)-2-(4-ETHYL-2,3-DIOXO-1-PIPERAZINECARBOXAMIDO)-2-(P-HYDROXYPHENYL)ACETAMIDO-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6r,7r)-7-[[(2r)-2-[[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl] amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1h-tetrazol-5-yl) sulfanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((((4-ETHYL-2,3-DIOXO-1-PIPERAZINYL)CARBONYL)AMINO)(4-HYDROXYPHENYL)ACETYL)AMINO)-3-(((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO, (6R-(6.ALPHA.,7.BETA.(R*)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6-alpha,7-beta(R*)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,(6R,7R)-', '7beta-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-3,4-didehydrocepham-4-carboxylic acid', 'cefoperazone', 'Cefoperazone (sodium salt)', '62893-20-3']	645.142401	-1.737129999999994	both	mcedrug	pluskal_fda_drugs_5005_L17_id
XKLMZUWKNUAPSZ-UHFFFAOYSA-N	XKLMZUWKNUAPSZ	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	RANOLAZINE	"['RANOLAZINE', '95635-55-5', 'Ranexa', 'N-(2,6-dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide', 'CVT-303', 'RAN D', 'Ran4', '142387-99-3', 'N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide', 'RS-43285-003', '(+-)-Ranolazine', 'ASPRUZYO', 'UNII-A6IEZ5M406', 'renolazine', 'NSC-759100', 'A6IEZ5M406', 'N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide', 'DTXSID3045196', 'CHEBI:87690', 'HSDB 7924', 'CVT 303', 'DTXCID1025196', 'NSC 759100', 'NCGC00015897-02', 'RS 43285-003', 'RANOLAZINE (MART.)', 'RANOLAZINE [MART.]', '1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-', 'RANOLAZINE (USP-RS)', 'RANOLAZINE [USP-RS]', '(-)-Ranolazine', 'N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide', 'Latixa', '(+-)-N-(2,6-Dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide', '(+/-)-1-(3-(2-Methoxyphenoxy)-2-hydroxypropyl)-4-(n-(2,6-dimethylphenyl)carbamoylmethyl)piperazine', '(+/-)-N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-1-PIPERAZINEACETAMIDE', 'N-(2,6-DIMETHYLPHENYL)-2-(4-((2RS)-2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)PIPERAZIN-1-YL)ACETAMIDE', 'CAS-95635-55-5', 'Ranexa (TN)', 'Ranolazine [USAN]', 'SR-01000076216', 'Ranolazine (USAN/INN)', 'ranolazinum', 'Ranolazina', 'rac-ranolazine', 'Ranolazine [USAN:INN:BAN]', 'racemic ranolazine', '(RS)-ranolazine', 'KEG-1295', 'Ranolazine- Bio-X', 'Ranolazine (Ranexa)', '(+/-)-Ranolazine', 'Ranolazine (Ranexa)?', 'ASPRUZYO SPRINKLE', 'RANOLAZINE [MI]', 'RANOLAZINE [INN]', 'RANOLAZINE [VANDF]', 'CHEMBL1404', 'RANOLAZINE [WHO-DD]', 'Lopac0_001062', 'BSPBio_002276', 'MLS002154149', 'RANOLAZINE [EMA EPAR]', 'SCHEMBL124665', 'SPECTRUM1505366', 'GTPL7291', 'N-(2,6-Dimethylphenyl)-4-', 'RANOLAZINE [ORANGE BOOK]', 'CHEBI:87681', 'C01EB18', 'HMS1922F16', 'HMS2090L09', 'HMS2093D21', 'HMS2098K06', 'HMS2230C19', 'HMS3369I08', 'HMS3655M12', 'HMS3715K06', 'HMS3884I10', 'Pharmakon1600-01505366', 'AMY14177', 'BCP04190', 'HY-B0280', 'Tox21_110258', 'BDBM50173335', 'MFCD00864690', 'NSC759100', 'NSC782305', 's1799', 'AKOS015889500', 'Tox21_110258_1', 'AC-1673', 'BCP9000558', 'CCG-205139', 'DB00243', 'KS-1244', 'NSC-782305', 'PB21724', 'RS43285', 'SB13209', 'SDCCGSBI-0051032.P003', 'NCGC00015897-03', 'NCGC00015897-04', 'NCGC00015897-05', 'NCGC00015897-06', 'NCGC00015897-08', 'NCGC00015897-22', 'NCGC00095177-01', 'NCGC00095177-02', 'NCGC00095177-03', 'BD164322', 'SMR000857382', 'BCP0726000090', 'SBI-0051032.P002', 'NS00002495', 'SW197620-4', 'D05700', 'EN300-122384', 'AB00698532-11', 'AB00698532-13', 'AB00698532-14', 'AB00698532-15', 'AB00698532_16', 'AB00698532_17', 'AB00698532_18', 'Q907104', 'SR-01000076216-5', 'SR-01000076216-8', 'BRD-A97674275-001-01-9', 'BRD-A97674275-001-04-3', 'Z68563450', ""(+/-)-4-(2-Hydroxy-3-(o-methoxyphenoxy)propyl)-1-piperazineaceto-2',6'-xylidide"", '1-[3-(2-methoxyphenoxy)-2-hydroxypropyl]-4-[(2,6-dimethylphenyl)aminocarbonylmethyl]piperazine', '1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-, (+-)-', '1-PIPERAZINEACETAMIDE, N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-, (+/-)', '1-PIPERAZINEACETAMIDE, N-(2,6-DIMETHYLPHENYL)-4-(2-HYDROXY-3-(2-METHOXYPHENOXY)PROPYL)-, (+/-)-', '1080496-58-7', '110445-25-5', 'N-(2,6-Dimethyl-phenyl)-2-{4-[2-hydroxy-3-(2-methoxy-phenoxy)-propyl]-piperazin-1-yl}-acetamide', 'N-(2,6-Dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxy-phenoxy)propyl)piperazin-1-yl)acetamide', 'N-(2,6-Dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)-propyl]piperazin-1-yl}-acetamide', 'N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}ethanimidic acid', 'rac-N-(2,6-dimethylphenyl)-2-(4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)piperazin-1-yl)acetamide', 'RANOLAZINE', 'Ranolazine', '95635-55-5']"	427.247107	0.8931900000000019	positive	mcedrug	pluskal_fda_drugs_5005_L17_id
NMUSYJAQQFHJEW-KVTDHHQDSA-N	NMUSYJAQQFHJEW	Nc1nc(=O)n(C2OC(CO)C(O)C2O)cn1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1	5-azacytidine	['5-azacytidine', 'Azacitidine', '320-67-2', 'Ladakamycin', 'Azacytidine', 'Vidaza', 'Mylosar', '5-azacitidine', 'Azacitidina', 'Azacitidinum', 'Azacitidinum [INN-Latin]', '5-AZAC', 'Azacitidina [INN-Spanish]', 'Antibiotic U 18496', 'C8H12N4O5', 'Onureg', 'NSC-102816', 'U-18496', 'CCRIS 60', '4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one', 'NSC 102816', 'HSDB 6879', '4-Amino-1-beta-d-ribofuranosyl-1,3,5-triazin-2(1H)-one', 'WR-183027', 'EINECS 206-280-2', 'UNII-M801H13NRU', '5-AZCR', '5AzaC', '5 AZC', 'BRN 0620461', 'CHEBI:2038', 'M801H13NRU', 'U 18496', 'DTXSID9020116', '5-AC', '4-Amino-1-beta-D-ribofuranosyl-1,3,5-traizin-2(1H)-one', 'NSC102816', '4-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one', 'U-18,496', 'DTXCID10116', 'NCI-C01569', '4-Amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one', 'MFCD00006539', 'Onureg (CC-486; oral azacitidine)', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one', 's-Triazin-2(1H)-one, 4-amino-1-beta-D-ribofuranosyl-', 'NCGC00090851-04', '5 Azacytidine', 'AZACITIDINE (IARC)', 'AZACITIDINE [IARC]', 'Azacitidinum (INN-Latin)', 'Azacitidina (INN-Spanish)', 'AZACITIDINE (MART.)', 'AZACITIDINE [MART.]', 'AZACITIDINE (USP-RS)', 'AZACITIDINE [USP-RS]', '1,3,5-Triazin-2(1H)-one, 4-amino-1-beta-D-ribofuranosyl-', '1,3,5-Triazin-2(1H)-one, 4-amino-1-.beta.-D-ribofuranosyl-', 'SMR000857239', 'Vidaza (TN)', '5-aza-CR', 'SR-01000075662', 'wr 183027', 'Azacitidine;5-AzaC;Ladakamycin', 'azacitidine for', 'Azacitidine (JAN/USAN/INN)', 'Azacitidine [USAN:INN:BAN]', '5-Azacytidine?', 'NS-17', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one', 'CAS-320-67-2', 'Azacitidine (Vidaza)', '2-(beta-D-Ribofuranosyl)-4-amino-1,3,5-triazin-2-one', 'Spectrum_001262', '4-Amino-1-beta-D-ribofuranosyl-1,3,5-triazine-2(1H)-one', 'AZACITIDINE [MI]', 'Spectrum2_000786', 'Spectrum3_001509', 'Spectrum4_000922', 'Spectrum5_001166', 'AZACITIDINE [INN]', 'AZACITIDINE [JAN]', 'AZACITIDINE [HSDB]', 'AZACITIDINE [USAN]', 'MolMap_000062', '4-Amino-1-.beta.-D-ribofuranosyl-s-triazin-2(1H)-one', 'A 2385', 'AZACITIDINE [VANDF]', 'AZACITIDINEAZACITIDINE', 'SCHEMBL3741', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one', '5-ACZ', 'CHEMBL1489', 'Azacitidine (5-Azacytidine)', 'Lopac0_000035', 'AZACITIDINE [WHO-DD]', 'BSPBio_003157', 'KBioGR_001444', 'KBioGR_002556', 'KBioSS_001742', 'KBioSS_002565', 'MLS001333121', 'MLS001333122', 'MLS002153249', 'MLS002548894', 'DivK1c_000125', 'SPECTRUM1502111', 'SPBio_000892', 'AZACITIDINE [EMA EPAR]', 'GTPL6796', 'BCBcMAP01_000083', 'HMS500G07', 'KBio1_000125', 'KBio2_001742', 'KBio2_002556', 'KBio2_004310', 'KBio2_005124', 'KBio2_006878', 'KBio2_007692', 'KBio3_002657', 'KBio3_003034', 'NMUSYJAQQFHJEW-KVTDHHQDSA-', 'AZACITIDINE [ORANGE BOOK]', 'L01BC07', 'pyrimidine antimetabolite: inhibits nucleic acid replication', 'cMAP_000082', 'NINDS_000125', 'NMUSYJAQQFHJEW-KVTDHHQDSA-N', 'HMS1921J22', 'HMS2092D08', 'HMS2231F15', 'HMS3259D19', 'HMS3260G11', 'Pharmakon1600-01502111', '5-Azacytidine, >=98% (HPLC)', 'Tox21_111032', 'Tox21_302985', 'Tox21_500035', 'BDBM50424715', 'CCG-39046', 'HB1374', 'NSC758186', 's1782', 'AKOS015896938', 'Tox21_111032_1', 'AM83944', 'CS-1287', 'DB00928', 'LP00035', 'NC00672', 'NSC-758186', '4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triaz', 'IDI1_000125', 'NSC 103-627', 'NCGC00090851-01', 'NCGC00090851-02', 'NCGC00090851-03', 'NCGC00090851-05', 'NCGC00090851-06', 'NCGC00090851-07', 'NCGC00090851-08', 'NCGC00090851-10', 'NCGC00090851-14', 'NCGC00090851-22', 'NCGC00178234-01', 'NCGC00256541-01', 'NCGC00260720-01', 'AS-13697', 'HY-10586', 'SRI-10756_10', 'SRI-10756_12', 'SL-000003', 'EU-0100035', 'NS00008631', 'D03021', 'EN300-118700', 'F10504', 'A821115', 'Q416451', 'J-700085', 'SR-01000075662-1', 'SR-01000075662-3', 'SR-01000075662-7', '4-Amino-1-beta-D-ribofuranosyl-D-triazin-2(1H)-one', 'BRD-K03406345-001-02-1', 'BRD-K03406345-001-27-8', '4-Amino-1-?-D-ribofuranosyl-1,3,5-triazin-2(1H)-one', 'Z1515383340', '4-Amino-1-beta-D-ribofuranosyl-1,3,5-tr iazin-2(1H)-one', 'Azacitidine, United States Pharmacopeia (USP) Reference Standard', '4-Amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one; Ladakamycin', 'Azacitidine, Pharmaceutical Secondary Standard; Certified Reference Material', '1401238-97-8', '5-Azacytidine, Hybri-Max(TM), gamma-irradiated, lyophilized powder, BioXtra, suitable for hybridoma', '5AE', '6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-1,3,5-triazin-3-ium-2-one', 'InChI=1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1', '5-azacytidine', '5-Azacytidine', '320-67-2']	244.080769	-2.64872	positive	mcedrug	pluskal_fda_drugs_5005_L17_id
PFTAWBLQPZVEMU-DZGCQCFKSA-N	PFTAWBLQPZVEMU	Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1	Oc1cc(O)c2C[C@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1	(+)-catechin	"['(+)-catechin', 'Cianidanol', 'CATECHIN', '154-23-4', 'Catechuic acid', 'Catechinic acid', 'Cyanidanol', 'D-Catechin', 'Catergen', 'Cianidol', '(+)-Catechol', '(+)-Cyanidanol', 'Biocatechin', '(+)-Cyanidan-3-ol', 'D-Catechol', 'D-(+)-Catechin', 'Dexcyanidanol', 'Catechin (flavan)', 'Catechol (flavan)', '(+)-Catechin Hydrate', '(2R,3S)-Catechin', '(2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol', '3-Cyanidanol, (+)-', 'DL-Catechin', 'Cianidanolum', 'Transepar', '(2R,3S)-(+)-Catechin', 'dl-Catechol', '(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'CCRIS 6855', 'Catechin, d-', '(+)-Cianidanol', ""3,3',4',5,7-Flavanpentol"", '7295-85-4', 'KB-53', ""(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol"", 'NSC 2819', 'NSC-2819', '2,3-trans-catechin', '(+)-Cyanidanol-3', '2,3-Dihydro-4-desoxoquercetin', 'CHEBI:15600', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol', '2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-', 'Cianidanolum [INN-Latin]', 'AI3-22757', 'EINECS 205-825-1', ""(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol"", 'UNII-8R1V1STN48', 'Catechol (+)', '(+/-)-Catechin', '8R1V1STN48', 'NSC2819', ""(2R,3S)-3,3',4',5,7-Flavanpentol"", 'CATECHIN, D', '2H-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-', 'Catechu', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', '(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'CHEMBL311498', 'DTXSID3022322', '(+)-2-(3,4-Dihydroxyphenyl)-3,5,7-chromantriol', 'MFCD00075649', '5J4Y243W61', '100786-01-4', 'Gambier', 'Katha', ""trans-(+)-3,3',4',5,7-Flavanpentol"", 'Zyma', 'Cianidanolum (INN-Latin)', 'Cyanidanol-3', 'CIANIDANOL (MART.)', 'CIANIDANOL [MART.]', '(+)-Cyanidol-3', 'Cutch (dye)', ""(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol"", '(+)-CATECHIN (USP-RS)', '(+)-CATECHIN [USP-RS]', 'Catechin-(+,-) hydrate', 'Epicatechin-(-)', 'Catechin (hydrate)', 'Cianidanol [INN:JAN]', 'MLS001056745', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol', 'Catechine dl-form', '(+-)-catechin', '(+/-)-catechol', 'KB 53', 'SR-01000075742', '88191-48-4', 'SMR000326724', 'Catechinate', 'Catechuate', 'Drenoliver', 'rac-catechin', 'Tanningenic acid', 'DL-Catechine', 'UNII-5J4Y243W61', '(+)-Catechin;Cianidanol;Catechuic acid', 'Z 7300', 'Teafuran 30A', 'KXN', 'Prestwick_998', 'Sunkatol No. 1', 'EINECS 230-731-2', 'Slim 2', '2-(3,4-Dihydroxyphenyl)chromane-3,5,7-triol', 'RACEMIC CATECHIN', 'Spectrum_000395', '(+)-Catechin,(S)', '2-(3,4-Dihydroxyphenyl)-3,5,7-chromanetriol #', 'CATECHIN [MI]', 'CATECHIN, DL-', 'CATECHIN [VANDF]', 'CIANIDANOL [INN]', 'CIANIDANOL [JAN]', 'Prestwick0_000642', 'Prestwick0_000817', 'Prestwick1_000642', 'Prestwick1_000817', 'Prestwick2_000642', 'Prestwick2_000817', 'Prestwick3_000642', 'Spectrum2_000167', 'Spectrum3_000242', 'Spectrum4_001763', 'Spectrum5_000345', 'Epitope ID:116872', '(+/-)-Catechin xHydrate', 'CIANIDANOL [WHO-DD]', 'Lopac0_000219', 'SCHEMBL19741', 'BSPBio_000643', 'BSPBio_001624', 'KBioGR_002245', 'KBioSS_000875', '8001-48-7', '154-23-4 , anhydride', 'BIDD:ER0378', 'DivK1c_000647', 'SPBio_000033', 'SPBio_002564', 'SPBio_002634', 'CATECHIN DL-FORM [MI]', 'BPBio1_000709', 'cid_107957', 'DTXCID202322', '(3S,2R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol', 'CATECHOL, (+/-)-', 'ACon1_001489', 'BDBM23416', 'BDBM60836', 'CIANIDANOL, (+/-)-', 'HMS502A09', 'KBio1_000647', 'KBio2_000875', 'KBio2_003443', 'KBio2_006011', 'KBio3_001124', 'YK-85 Light Yellow Powder 85', '4c94', 'NINDS_000647', 'DTXSID001349029', 'HMS1570A05', 'HMS1570D15', 'HMS2097A05', 'HMS3260L19', 'Pharmakon1600-00210205', '(+)-Catechin, analytical standard', 'HY-N0898', 'TNP00270', 'Tox21_500219', 'CCG-40007', 'LMPK12020001', 'NSC755824', 's3974', 's4722', 'trans3,3,4,5,7 pentahydroxyflavane', 'AKOS015960546', 'trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol', 'CS-3759', 'DB14086', 'LP00219', 'ND-0342', 'NSC-755824', 'SDCCGMLS-0066526.P001', 'SDCCGSBI-0050207.P004', 'IDI1_000647', 'NCGC00017331-01', 'NCGC00017331-02', 'NCGC00017331-03', 'NCGC00017331-04', 'NCGC00017331-05', 'NCGC00017331-19', 'NCGC00093689-01', 'NCGC00093689-02', 'NCGC00093689-03', 'NCGC00260904-01', 'AC-11608', 'AC-35859', 'AS-72772', 'NCI60_002303', '(+)-Catechin 1000 microg/mL in Acetone', 'SBI-0050207.P003', '1ST000259', 'EU-0100219', 'NS00004541', '( inverted exclamation markA)-Catechin hydrate', '(+)-Catechin 1000 microg/mL in Acetonitrile', 'C 1251', 'C06562', 'D95105', 'H10916', 'AB00051886_13', 'EN300-6498629', '(+/-)-Catechin 1000 microg/mL in Acetonitrile', 'A809512', 'A878497', 'NATURAL BROWN 3 (CUTCH EXTRA OR GAMBIER)', 'Q415007', '(+)-CATECHIN (CONSTITUENT OF MARITIME PINE)', 'Q-100183', 'SR-01000075742-1', 'SR-01000075742-7', 'SR-01000075742-8', 'SR-01000075742-9', 'BRD-K58736316-001-07-9', 'BRD-K58736316-001-08-7', 'SR-01000075742-10', 'SR-01000075742-12', 'SR-01000075742-14', '(+)-CATECHIN (CONSTITUENT OF MARITIME PINE) [DSC]', 'D4A04A57-7609-451F-A446-53F4DFAD15F5', '(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;hydrate', '(+)-Catechin, United States Pharmacopeia (USP) Reference Standard', '(+)-CATECHIN (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)', '(+)-CATECHIN (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)', '(+)-Catechin, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;hydrate', '(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate', '(2R-trans)-2-(3,4-Dihydroxyphenyl)-3-4-dihydro-2H-1-benzopyran-3,5,7-triol', '2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2R-trans)', '2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-', '2H-1-BENZOPYRAN-3,5,7-TRIOL, 2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2S,3R)-REL-', '321-01-7', 'InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s', '225937-10-0', '(+)-catechin', '(+)-Catechin hydrate', '225937-10-0']"	290.079038	-0.8753700000000004	both	mcedrug	pluskal_fda_drugs_5005_L18_id
ATEFPOUAMCWAQS-UHFFFAOYSA-N	ATEFPOUAMCWAQS	O=c1ccc2ccc(O)c(O)c2o1	O=c1ccc2ccc(O)c(O)c2o1	daphnetin	['daphnetin', '7,8-Dihydroxycoumarin', '486-35-1', 'Daphnetol', '7,8-Dihydroxy-2H-chromen-2-one', '7,8-Dihydroxy-2H-1-benzopyran-2-one', '7,8-dihydroxychromen-2-one', '2H-1-Benzopyran-2-one, 7,8-dihydroxy-', 'TCMDC-125839', '7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE', 'COUMARIN, 7,8-DIHYDROXY-', 'CHEMBL244948', 'CHEBI:17313', 'XC84571RD2', 'MFCD00016977', 'NSC633563', 'NSC-633563', 'SMR001230713', 'SR-01000075820', 'EINECS 207-632-8', 'NSC 633563', 'BRN 0009372', 'UNII-XC84571RD2', '7,8-Dihydroxycoumarin (Daphnetin)', '7,8-DIHYDROXY-CHROMEN-2-ONE', '1,8-Dihydroxycoumarin', '7,8-dihydroxy-coumarin', 'SpecPlus_000864', 'DAPHNETIN [MI]', 'DAPHNETIN [INCI]', 'Spectrum3_000784', 'Spectrum4_001254', 'Lopac-D-5564', 'Lopac0_000330', 'Oprea1_044324', 'BSPBio_002488', 'KBioGR_001808', '5-18-03-00211 (Beilstein Handbook Reference)', 'MLS002153288', 'MLS006012039', 'DivK1c_006960', 'SCHEMBL128212', '7,8-Dihydroxycoumarin, 90%', 'KBio1_001904', 'KBio3_001708', 'DTXSID00197560', 'ATEFPOUAMCWAQS-UHFFFAOYSA-N', 'HMS3261A21', 'HMS3656G16', 'HY-N0281', 'Tox21_500330', 'BDBM50206006', 'CCG-39736', 'HB0229', 'HSCI1_000053', 's2554', '7,8-Dihydroxy-2H-chromen-2-one #', 'AKOS000277449', 'LP00330', 'PB17055', 'SDCCGSBI-0050318.P003', '7,8-Dihydroxycoumarin, >=97%, powder', 'NCGC00015349-01', 'NCGC00015349-02', 'NCGC00015349-03', 'NCGC00015349-04', 'NCGC00015349-05', 'NCGC00015349-06', 'NCGC00015349-12', 'NCGC00093770-01', 'NCGC00093770-02', 'NCGC00261015-01', 'AS-63138', 'CS-0008778', 'D4001', 'EU-0000106', 'EU-0100330', 'FT-0603132', 'NS00001177', 'SW000346-2', 'C03093', 'D 5564', 'EN300-7424503', 'A827573', 'AE-641/02519040', 'Q-100543', 'SR-01000075820-1', 'SR-01000075820-2', 'BRD-K61269089-001-01-4', 'BRD-K61269089-001-02-2', 'Q27102315', 'InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12', 'daphnetin', 'Daphnetin', '486-35-1']	178.026609	0.7508499999999998	negative	mcedrug	pluskal_fda_drugs_5005_L18_id
RKEWSXXUOLRFBX-UHFFFAOYSA-N	RKEWSXXUOLRFBX	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1	Pimavanserin	"['Pimavanserin', '706779-91-1', 'ACP-103', '1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea', 'Pimavanserin [INN]', 'Pimavanserin free base', 'UNII-JZ963P0DIK', 'JZ963P0DIK', 'Pimavanserin(ACP-103)', 'Nuplazid (proposed trade name)', 'CHEBI:133017', '706779-91-1 (free base)', ""N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl) carbamide"", '1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea', ""N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl)carbamide"", 'pimavanserina', 'pimavanserine', 'pimavanserinum', 'Pimanavserin', '1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-{[4-(2-methylpropoxy)phenyl]methyl}urea', ""N-((4-fluorophenyl)methyl)-N-(1-methylpiperidin-4-yl)-N'-((4-(2-methylpropoxy)phenyl)methyl)urea"", ""N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea"", 'methyltrimethylacetate', 'AC-5273', '706782-28-7', 'PIMAVANSERIN [MI]', 'PIMAVANSERIN [WHO-DD]', 'SCHEMBL675165', 'GTPL8423', 'CHEMBL2111101', 'DTXSID90990906', 'N05AX17', 'RKEWSXXUOLRFBX-UHFFFAOYSA-N', 'BDBM139370', 'HMS3742A03', 'BCP11618', 'EX-A4895', 'AKOS015902593', 'CS-3378', 'DB05316', 'ME-0240', 'SB16963', 'NCGC00390656-01', 'NCGC00390656-02', 'HY-14557', 'NS00071545', 'A836958', 'EN300-19659487', 'J-503297', 'Q7194603', ""N-[(4-Fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N'-[[4-(2-methylpropoxy)phenyl]methyl]-urea; N-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide; Pimavanserin"", ""N-[(4-Fluorophenyl)Methyl]-N-(1-Methyl-4-piperidinyl)-N'-[[4-(2-Methylpropoxy)phenyl]Methyl]urea;"", 'Pimavanserin (hemitartrate)', 'Pimavanserin', 'Pimavanserin (hemitartrate)', '706782-28-7']"	427.263506	4.094670000000003	positive	mcedrug	pluskal_fda_drugs_5005_L18_id
YBHILYKTIRIUTE-UHFFFAOYSA-N	YBHILYKTIRIUTE	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	berberine	['berberine', '2086-83-1', 'Umbellatine', 'Berberin', 'Berbericine', 'Majarine', 'Thalsine', 'Umbellatin', 'Berberone', '0I8Y3P32UF', 'CHEBI:16118', 'EINECS 218-229-1', 'BRN 3570374', 'UNII-0I8Y3P32UF', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'DTXSID9043857', '9,10-Dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetrahydroberbinium', 'Berberal', '9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', '16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene', 'BERBERINE (MART.)', 'BERBERINE [MART.]', 'BERBINIUM, 7,8,13,13a-TETRAHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-', 'inverted exclamation markY97%', 'Berberine hydrogen sulfate', 'CHEMBL12089', '5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', '9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium', '5,6-DIHYDRO-9,10-DIMETHOXY-1,3-BENZODIOXOLO(5,6-A)BENZO(G)QUINOLIZINIUM', '5,6-DIHYDRO-9,10-DIMETHOXYBENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZINIUM', '9,10-DIMETHOXY-5,6-DIHYDRO(1,3)DIOXOLO(4,5-G)ISOQUINO(3,2-A)ISOQUINOLIN-7-IUM', 'GNF-PF-4545', 'BER', 'NSC646666', 'NCGC00016526-02', 'NCGC00016526-07', 'CAS-633-65-8', 'Berbinium', 'berberine dimer', 'Coptis rhizome', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenebis(oxy))berbinium', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium', 'C20H18NO4', 'Umbellatine (6CI)', 'Spectrum_001110', 'ST055798', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, chloride', 'BERBERINE [MI]', 'Prestwick0_000586', 'Prestwick1_000586', 'Prestwick2_000586', 'Prestwick3_000586', 'Spectrum2_000894', 'Spectrum3_000618', 'Spectrum4_000785', 'Spectrum5_001458', 'BERBERINE [VANDF]', 'UPCMLD-DP032', 'NCIMech_000354', 'BERBERINE [WHO-DD]', 'SCHEMBL25632', 'BSPBio_000432', 'BSPBio_002156', 'KBioGR_001230', 'KBioSS_001590', 'cid_12456', 'DivK1c_000265', 'SPBio_000708', 'SPBio_002651', 'BPBio1_000476', 'CHEMBL295124', 'MEGxp0_001923', 'DTXCID7023857', 'UPCMLD-DP032:001', 'ACon1_001957', 'BCBcMAP01_000112', 'GTPL11353', 'KBio1_000265', 'KBio2_001590', 'KBio2_004158', 'KBio2_006726', 'KBio3_001656', 'NINDS_000265', 'YBHILYKTIRIUTE-UHFFFAOYSA-N', '34MD1011DM', 'HMS3561D13', 'HY-N0716', 'AC-117', 'BDBM50203126', 'CCG-35898', 'MFCD01175817', 's9046', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)berbinium', 'AKOS002141363', 'DB04115', 'SDCCGMLS-0066718.P001', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', 'IDI1_000265', 'SMP1_000298', 'NCGC00016526-01', 'NCGC00016526-03', 'NCGC00016526-04', 'NCGC00016526-05', 'NCGC00016526-06', 'NCGC00016526-08', 'NCGC00016526-11', 'NCGC00016526-13', 'NCGC00091896-03', 'NCI60_001050', 'NCI60_001224', 'NCI60_004319', 'SY232626', 'SBI-0051613.P002', 'BERBERINE (CONSTITUENT OF GOLDENSEAL)', 'CS-0009734', 'FT-0603587', 'NS00009669', 'C00757', 'A904183', 'Q176525', 'BERBERINE (CONSTITUENT OF GOLDENSEAL) [DSC]', 'Q-200701', 'Q-200702', 'SR-01000711827-5', 'BRD-K14796088-003-06-0', 'BRD-K14796088-003-17-7', 'Benzylpenicillin benzathine, Antibiotic for Culture Media Use Only', '5,6-dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-', '3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrido[2,1-a]isoquinolin-5-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium', '9,10-Dimethoxy-5,6-dihydro-7lambda~5~-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy- (9CI)', '16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium chloride', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium; chloride', 'InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+', 'Berberine (chloride)', '633-65-8', 'berberine', 'Berberine (chloride)', '633-65-8']	336.123034	0.38351	positive	mcedrug	pluskal_fda_drugs_5005_L18_id
IWUCXVSUMQZMFG-AFCXAGJDSA-N	IWUCXVSUMQZMFG	NC(=O)c1nn(C2OC(CO)C(O)C2O)cn1	NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1	ribavirin	"['ribavirin', '36791-04-5', 'Tribavirin', 'Rebetol', 'Virazole', 'Copegus', 'Vilona', 'Ribamidil', 'Ribasphere', 'Ribavirine', 'Viramid', 'Ribamidyl', 'RTCA', 'Varazid', 'Ribavirina', 'Ribavirinum', 'Cotronak', 'Ribamide', 'Virazid', '1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide', 'Ribavirin Mylan', 'Ribavirine [INN-French]', 'Ribavirinum [INN-Latin]', 'ICN-1229', 'Ribavirin Teva', 'Ribavirina [INN-Spanish]', 'Ribavirin BioPartners', 'SCH 18908', '1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide', 'DRG-0028', 'RBV', '1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-1,2,4-triazole-3-carboxamide', 'HSDB 6513', 'MFCD00058564', 'Ribavirin Teva Pharma B.V.', 'NSC-163039', 'UNII-49717AWG6K', 'BRN 0892462', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide', 'DTXSID8023557', 'CHEBI:63580', '49717AWG6K', 'ribofluranosyl carboxamide', '1H-1,2,4-Triazole-3-carboxamide, 1-beta-D-ribofuranosyl-', 'Rebetron', 'SCH-18908', 'Ribavirin Capsules', 'DTXCID603557', '1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide', 'Ribovirin', 'Ribavirin [USAN:USP:INN:BAN]', 'NSC 163039', 'NSC163039', '1,2,4-Triazole-3-carboxamide, 1-beta-D-ribofuranosyl-', 'Rebretron', 'Virazide', '1H-1,2,4-Triazole-3-carboxamide, 1-.beta.-D-ribofuranosyl-', 'Ribav', 'RIBAVIRIN COMPONENT OF PEGINTERFERON', 'Ribavirine (INN-French)', 'Ribavirinum (INN-Latin)', 'Ribavirina (INN-Spanish)', 'RTC', 'RIBAVIRIN (MART.)', 'RIBAVIRIN [MART.]', 'RIBAVIRIN (USP-RS)', 'RIBAVIRIN [USP-RS]', '1-(beta-D-Ribofuranosyl)-1,2,4-triazole-3-carboxamide', 'RIBAVIRIN (EP MONOGRAPH)', 'RIBAVIRIN [EP MONOGRAPH]', 'RIBAVIRIN (USP MONOGRAPH)', 'RIBAVIRIN [USP MONOGRAPH]', 'Ribavirin (USAN:USP:INN:BAN)', 'Ravanex', 'Ribacine', 'C-Virin', 'Ribasphere (TN)', 'Virazole (TN)', '1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide', 'SMR000058315', 'Copegus (TN)', 'Rebetol (TN)', 'SR-01000076112', '66510-90-5', 'Virazolee', 'Ribavirine;', 'Ribavirin,(S)', 'NCGC00015904-02', 'Ribavirin, antiviral', 'CAS-36791-04-5', 'RG-964', 'Ribavirin (Copegus)', 'RIBA', 'Ribavirin (Copegus)?', 'Ro-20-9963', 'Spectrum_001826', '4pb1', 'RIBAVIRIN [INN]', 'RIBAVIRIN [JAN]', 'RIBAVIRIN [MI]', 'RIBAVIRIN [HSDB]', 'RIBAVIRIN [USAN]', 'Prestwick3_000993', 'Spectrum3_001876', 'Spectrum4_001252', 'Spectrum5_002075', 'RIBAVIRIN [VANDF]', 'R-964', 'R 9644', 'RIBAVIRIN [WHO-DD]', 'SCHEMBL3727', '1-.beta.-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide', 'CHEMBL1643', 'Lopac0_001063', 'BSPBio_001085', 'BSPBio_003352', 'KBioGR_001804', 'KBioSS_002331', 'RIBAVIRIN [EMA EPAR]', 'cid_37542', 'MLS000028486', 'MLS002222317', 'DivK1c_000782', 'SPECTRUM1503938', 'Ribavirin (JP17/USP/INN)', 'BPBio1_001195', 'GTPL6842', 'RIBAVIRIN [ORANGE BOOK]', '1-.beta.-D-Ribofuranosyl-1,2,4-triazolo-3-carboxamide', 'HMS502H04', 'KBio1_000782', 'KBio2_002328', 'KBio2_004896', 'KBio2_007464', 'KBio3_002854', 'J05AP01', 'IWUCXVSUMQZMFG-AFCXAGJDSA-N', 'NINDS_000782', 'HMS2090L15', 'HMS2094O09', 'HMS2098G07', 'HMS2232P07', 'HMS3263E08', 'HMS3715G07', 'Pharmakon1600-01503938', 'HY-B0434', 'Tox21_110259', 'Tox21_200967', 'Tox21_501063', 'BDBM50154375', 'CCG-38985', 'HB4522', 'NSC758650', 's2504', 'AKOS001715163', 'Tox21_110259_1', 'DB00811', 'GS-3572', 'LP01063', 'NSC-758650', 'SDCCGSBI-0051033.P004', 'IDI1_000782', 'SMP1_000261', 'NCGC00090726-01', 'NCGC00090726-03', 'NCGC00090726-04', 'NCGC00090726-05', 'NCGC00090726-06', 'NCGC00090726-07', 'NCGC00090726-08', 'NCGC00090726-09', 'NCGC00090726-12', 'NCGC00090726-25', 'NCGC00090726-30', 'NCGC00258520-01', 'NCGC00261748-01', '252269-50-4', 'AS-34178', 'BCP0726000138', 'SBI-0051033.P003', 'AB00430481', 'EU-0101063', 'NS00009126', 'R0077', 'EN300-59237', 'D00423', 'AB00430481-15', 'AB00430481-16', 'AB00430481_17', 'AB00430481_18', '1-beta-Ribofuranosyl-1,2,4-triazole-3-carboamide', 'A823370', 'Q421862', 'Ribavirin 100 microg/mL in Acetonitrile:Methanol', 'SR-01000721904', '1-b-d-ribofuranosyl-1,2,4-triazole-3-carboxamide', '1-ss-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide', 'SR-01000076112-2', 'SR-01000076112-3', 'SR-01000076112-4', 'SR-01000721904-2', '1-Beta-D-ribofuranosyl-1,2,4-triazolo-3-carboxamide', 'BRD-K60369935-001-02-7', 'BRD-K60369935-001-18-3', 'SR-01000076112-11', '1-?-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide', 'Ribavirin, British Pharmacopoeia (BP) Reference Standard', 'Z594284196', '1-(beta -D-ribofuranosyl)-1,2,4-triazole-3-carboxamide', '1-beta-d-ribofuranosyl-1h-1,2, 4-triazole-3-carboxamide', 'Ribavirin, European Pharmacopoeia (EP) Reference Standard', 'Ribavirin, United States Pharmacopeia (USP) Reference Standard', 'Ribavirin, Pharmaceutical Secondary Standard; Certified Reference Material', '1-beta-<span class=""DL"">D</span>-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide', '1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide', 'ribavirin', 'Ribavirin', '36791-04-5']"	244.080769	-3.06621	both	mcedrug	pluskal_fda_drugs_5005_L18_id
WJOHZNCJWYWUJD-IUGZLZTKSA-N	WJOHZNCJWYWUJD	CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	fluocinonide	"['fluocinonide', '356-12-7', 'Lidex', 'Fluocinolide', 'Fluocinolone acetonide acetate', 'Vanos', 'Fluocinolide acetate', 'Fluonex', 'Lonide', 'LIDEX-E', 'Lidex E', 'Fluocinonide Emulsified Base', 'Fluocinonido', 'Fluocinonidum', 'Metosyn', 'Fluocinonidum [INN-Latin]', 'Fluocinolone acetonide 21-acetate', 'Fluocinonido [INN-Spanish]', 'Bestasone', 'Biscosal', 'Cortalar', 'Straderm', 'Topsymin', 'Synalar acetate', 'UNII-2W4A77YPAN', 'EINECS 206-597-6', '2W4A77YPAN', 'Fluocinonide(Vanos)', 'NSC 101791', 'DTXSID8045307', 'Lyderm', '6alpha,9-Difluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, cyclic 16,17-acetal with acetone, 21-acetate', 'NSC-101791', 'MLS000028476', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-', 'DTXCID6025307', 'Fluocinonide FAPG', 'Pregna-1,4-diene-3,20-dione, 6-alpha, 9-difluoro-11-beta,16-alpha,17,21-tetrahydroxy-, cyclic17-acetal with acetone, 21-acetate', 'Pregna-1,4-diene-3,20-dione, 6alpha,9-difluoro-11beta,16alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone, 21-acetate', 'Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-6,9-difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(6a,11b,16a)-', 'Fluocinonide [USAN:USP:INN:BAN:JAN]', 'SMR000058331', 'Fluocinonidum (INN-Latin)', 'Fluocinonido (INN-Spanish)', 'FLUOCINONIDE (MART.)', 'FLUOCINONIDE [MART.]', 'FLUOCINONIDE (USP-RS)', 'FLUOCINONIDE [USP-RS]', 'FLUOCINONIDE (USP IMPURITY)', 'FLUOCINONIDE [USP IMPURITY]', 'Fluocinonide [USAN:BAN:INN:JAN]', 'Fluocinonide (USAN:USP:INN:BAN:JAN)', '2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl acetate', 'FAPG, Fluocinonide', 'Vanos (TN)', 'Fluocinonide, micronised', 'LIDEX (TN)', 'Fluocinonida', 'Fluoxiv', 'Fluocinol Pak', 'Fluovix Plus', 'Fluocinonide Gel', 'NSC101791', 'Fluocinolone Acetonide 21 Acetate', 'NCGC00016436-01', 'Acetonide 21-Acetate, Fluocinolone', 'CAS-356-12-7', 'Prestwick_1066', 'Fluocinonide (Vanos)', 'Opera_ID_1780', 'Prestwick0_000774', 'Prestwick1_000774', 'Prestwick2_000774', 'Prestwick3_000774', 'FLUOCINONIDE [MI]', 'FLUOCINONIDE [INN]', 'FLUOCINONIDE [JAN]', 'FLUOCINONIDE [USAN]', 'SCHEMBL4262', 'CHEMBL1501', 'FLUOCINONIDE [VANDF]', 'BSPBio_000848', 'FLUOCINONIDE [WHO-DD]', 'SPBio_002787', 'BPBio1_000934', 'CHEBI:5109', 'GTPL7078', 'Fluocinonide (JP17/USP/INN)', 'C05AA11', 'D07AC08', 'Fluocinonide, >=98% (HPLC)', 'FLUOCINONIDE [ORANGE BOOK]', 'HMS1570K10', 'HMS2097K10', 'HMS2234H04', 'HMS3259N05', 'HMS3714K10', 'HY-B0485', 'PREGNA-1,4-DIENE-3,20-DIONE, 21-(ACETYLOXY)-6,9-DIFLUORO-11-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (6.ALPHA.,11.BETA.,16.ALPHA.)-', 'Tox21_110438', 'MFCD00079302', 's2608', 'AKOS015896516', 'Tox21_110438_1', 'AC-2071', 'BCP9000697', 'CCG-220774', 'DB01047', 'NC00621', 'NCGC00022398-03', 'NCGC00022398-05', '(6ALPHA,11BETA,16ALPHA)-21-(ACETYLOXY)-6,9-DIFLUORO-11-HYDROXY-16,17-[(1-METHYLETHYLIDENE)BIS(OXY)]-PREGNA-1,4-DIENE-3,20-DIONE', 'BS-17093', 'Fluocinonide Topical Solution USP, 0.05%', 'NS00001330', 'C07007', 'D00325', 'EN300-19736975', 'SR-01000003097', 'Q5462791', 'SR-01000003097-3', 'W-106660', 'BRD-K57886322-001-03-4', 'BRD-K57886322-001-12-5', 'FLUOCINOLONE ACETONIDE IMPURITY M [EP IMPURITY]', 'fluocinonide cream, silicone roll, self-adhesive wrap', 'Fluocinonide 0.1% 120gm Cream, 100% Soft Silicone Roll', 'Fluocinonide, United States Pharmacopeia (USP) Reference Standard', '(6alpha,11beta,16alpha)-21-(Acetyloxy)-6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))pregna-1,4-diene-3,20-dione', ""2-((2S,6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS)-2,6b-difluoro-7-hydroxy-6a,8a,10,10-tetramethyl-4-oxo-1,2,4,6a,6b,7,8,8a,11a,12,12a,12b-dodecahydro-8bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl)-2-oxoethyl acetate"", '6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha,17-(1-methylethylidenedioxy)pregna-1,4-diene-3,20-dione  21-acetate', 'fluocinonide', 'Fluocinonide', '356-12-7']"	494.21161	2.937600000000001	both	mcedrug	pluskal_fda_drugs_5005_L18_id
OFZJKCQENFPZBH-UHFFFAOYSA-N	OFZJKCQENFPZBH	O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1	O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1	AVATROMBOPAG	['AVATROMBOPAG', '570406-98-3', 'AKR-501', 'E5501', 'Doptelet', 'YM477', 'Avatrombopag free base', 'AKR 501', 'UNII-3H8GSZ4SQL', '3H8GSZ4SQL', 'YM-477', 'E5501 compound', 'YM 477', 'YM-301477', 'AKR501', 'AS 1670542', 'DTXSID30205667', 'E 5501', 'E-5501', '570406-98-3 (free base)', '1-(3-chloro-5-((4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid', '1-[3-chloro-5-[[[4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl]amino]carbonyl]-2-pyridinyl]-4-piperidinecarboxylic acid', 'E5501;AKR-501;YM477', '1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid', '(1-(3-chloro-5-((4-(4-chloro-2-thienyl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)-2-pyridyl)piperidine-4-carboxylic acid)', '1-(3-chloro-5-((4-(4-chloro-2-thienyl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)-2-pyridyl)piperidine-4-carboxylic acid', '1-(3-CHLORO-5-((4-(4-CHLOROTHIOPHEN-2-YL)-5-(4-CYCLOHEXYLPIPERAZIN-1-YL)THIAZOL-2-YL)CARBAMOYL)-2-PYRIDYL)PIPERIDINE-4-CARBOXYLIC ACID', '4-Piperidinecarboxylic acid, 1-(3-chloro-5-(((4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl)amino)carbonyl)-2-pyridinyl)-', 'Avatrombopag [USAN]', 'Avatrombopag [USAN:INN]', 'avatrombopagum', '1-(3-CHLORO-5-{[4-(4-CHLOROTHIOPHEN-2-YL)-5-(4-CYCLOHEXYLPIPERAZIN-1-YL)-1,3-THIAZOL-2-YL]CARBAMOYL}PYRIDIN-2-YL)PIPERIDINE-4-CARBOXYLIC ACID', '1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid', 'AVATROMBOPAG [MI]', 'Avatrombopag (USAN/INN)', 'AVATROMBOPAG [INN]', 'AVATROMBOPAG [WHO-DD]', 'SCHEMBL289354', 'GTPL9953', 'CHEMBL2103883', 'B02BX08', 'DTXCID60128158', 'AMY40535', 'BCP28031', 'EX-A6599', 'VXA40698', 's6624', 'AKOS027323962', 'CS-3397', 'DB11995', 'SB16846', 'AKR-501;E5501;YM477', 'HY-13463', 'MS-30955', 'NS00072948', 'D10306', 'F85065', 'EN300-18167306', 'Q27257213', 'Avatrombopag hydrochloride', 'Avatrombopag (hydrochloride)', '570403-17-7', '1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid hydrochloride', 'YM477 (hydrochloride)', 'SCHEMBL3879186', 'JSHJSCRYBTVFTI-UHFFFAOYSA-N', 'HY-13463B', 'MS-31114', 'CS-0132280', 'G17480', 'AKR-501 hydrochloride;E5501 hydrochloride;YM477 hydrochloride', '1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid;hydrochloride', 'AVATROMBOPAG', 'Avatrombopag (hydrochloride)', '570403-17-7']	648.151086	5.004840000000005	both	mcedrug	pluskal_fda_drugs_5005_L18_id
RQZAXGRLVPAYTJ-GQFGMJRRSA-N	RQZAXGRLVPAYTJ	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	MEGESTROL ACETATE	['MEGESTROL ACETATE', '595-33-5', 'Megace', 'Megestryl acetate', 'Megace ES', 'Niagestin', 'Megestat', 'Megeron', 'Ovaban', 'Ovarid', 'Pallace', 'BDH 1298', 'Magestin', 'Maygace', 'SC 10363', 'NSC-71423', 'Megesterol acetate', 'SC10363', 'CCRIS 372', '17alpha-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate', 'Megestil', 'Megestin', 'Volidan', '17alpha-Acetoxy-6-dehydro-6-methylprogesterone', '6-Dehydro-6-methyl-17alpha-acetoxyprogesterone', '6-Methyl-6-dehydro-17alpha-acetoxyprogesterone', 'UNII-TJ2M0FR8ES', 'SC-10363', '17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione', 'TJ2M0FR8ES', 'BDH-1298', 'EINECS 209-864-5', '6-Methyl-17alpha-hydroxy-delta(sup 6)-progesterone acetate', 'DTXSID9040683', 'Megestrol-17-acetate', 'BDH1298', '17-(acetyloxy)-6-methylpregna-4,6-diene-3,20-dione', 'Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-methyl-', '17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate', '17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione 17-acetate', '17-alpha-Acetoxy-6-dehydro-6-methylprogesterone', '6-Dehydro-6-methyl-17-alpha-acetoxyprogesterone', '6-Methyl-6-dehydro-17-alpha-acetoxyprogesterone', '6-Methyl-3,20-dioxopregna-4,6-dien-17-yl acetate', 'Megestrol 17.alpha.-acetate', '17alpha-Acetoxy-6-methylpregna-4,6-diene-3,20-dione', '6-Methyl-17-alpha-acetoxypregna-4,6-diene-3,20-dione', 'MLS000028633', 'MLS001074091', 'CHEBI:6723', 'Megestrol acetate [USAN:USP]', '6-Methyl-17-alpha-hydroxy-delta(sup 6)-progesterone acetate', '6-Methyl-delta(sup 6)-dehydro-17-alpha-acetoxyprogesterone', 'DTXCID7020683', '6-Methyl-delta4,6-pregnadien-17alpha-ol-3,20-dione acetate', 'Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-, acetate', '6-Methyl-delta(sup 4,6)-pregnadien-17-alpha-ol-3,20-dione acetate', 'Acetate, Megestrol', 'NSC71423', '6-Methyl-17alpha-acetoxypregna-4,6-diene-3,20-dione', '[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate', '6-Methyl-delta(sup 6)-dehydro-17alpha-acetoxyprogesterone', 'SMR000058691', '6-Methyl-delta(sup 4,6)-pregnadien-17alpha-ol-3,20-dione acetate', 'Megestrol acetate (USAN:USP)', 'Ovaban (Veterinary)', '51154-23-5', 'MEGESTROL ACETATE (MART.)', 'MEGESTROL ACETATE [MART.]', 'MEGESTROL ACETATE (USP-RS)', 'MEGESTROL ACETATE [USP-RS]', 'MegestrolAcetate', 'Megestrol acetate [USAN]', '(8xi,9xi,10xi,13xi,14xi)-6-methyl-3,20-dioxopregna-4,6-dien-17-yl acetate', 'MEGESTROL ACETATE (EP MONOGRAPH)', 'MEGESTROL ACETATE [EP MONOGRAPH]', 'MEGESTROL ACETATE (USP MONOGRAPH)', 'MEGESTROL ACETATE [USP MONOGRAPH]', 'MEDROXYPROGESTERONE ACETATE IMPURITY G (EP IMPURITY)', 'MEDROXYPROGESTERONE ACETATE IMPURITY G [EP IMPURITY]', 'Megestol', 'Megestrol acetole [Progestins]', '(9beta,10alpha)-17-(Acetyloxy)-6-methylpregna-4,6-diene-3,20-dione', 'Megestrol acetole', 'Megestrol-Acetate', 'NCGC00016516-01', '(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate', 'CAS-595-33-5', 'Megace (TN)', '6-Methyl-6-dehydro-17.alpha.-acetylprogesterone', '17.alpha.-Acetoxy-6-dehydro-6-methylprogesterone', '6-Dehydro-6-methyl-17.alpha.-acetoxyprogesterone', '6-Methyl-6-dehydro-17.alpha.-acetoxyprogesterone', 'Megestrol acetate (USP)', 'Opera_ID_1511', 'Prestwick0_000956', 'Prestwick1_000956', 'Prestwick2_000956', 'Prestwick3_000956', 'MEDROXYPROGESTERONE ACETATE IMPURITY G', 'SCHEMBL745', 'BSPBio_000952', 'MLS000759501', 'MLS001424055', 'par-100,2', 'SPBio_003101', 'MEGESTROL ACETATE [MI]', 'BPBio1_001048', 'MEGESTROL 17alpha-ACETATE', 'CHEMBL1201139', 'MEGESTROL ACETATE [VANDF]', 'RQZAXGRLVPAYTJ-GQFGMJRRSA-N', 'BCPP000168', 'HMS1570P14', 'HMS2051I20', 'HMS2090N04', 'HMS2097P14', 'HMS2235D16', 'HMS3714P14', 'MEGESTROL ACETATE [WHO-DD]', 'MEGESTROL ACETATE [WHO-IP]', 'Nia', 'Tox21_110469', 'Tox21_302360', 'LMST02030118', 'MFCD00056470', 's1304', 'AKOS015894927', 'MEGESTROL ACETATE [GREEN BOOK]', 'Tox21_110469_1', 'BCP9000904', 'CCG-100899', 'CS-2065', 'DB00351', 'MEGESTROL ACETATE [ORANGE BOOK]', 'NC00149', '17-Acetoxy-6-methylpregna-4,20-dione', 'NCGC00024196-03', 'NCGC00024196-05', 'NCGC00255456-01', 'AC-24570', 'AS-13384', 'HY-13676', '17.alpha.-Acetoxy-6-methyl-4,20-dione', 'AB00490013', 'NS00009122', 'Ovaban Tablets 20 mg, Ovaban Tablets 5 mg', '17-Hydroxy-6-methylpregna-4,20-dione acetate', '17.alpha.-Acetoxy-6-methylpregna-4,20-dione', 'C08151', 'D00952', 'D91560', '6-Dehydro-6-methyl-17 alpha-acetoxyprogesterone', 'AB00383046-13', 'AB00383046-14', 'AB00383046-15', 'AB00383046_16', 'EN300-7480847', 'Pregna-4,20-dione, 17-(acetyloxy)-6-methyl-', 'A832354', 'SR-01000000258', 'Megestrol-17-acetate 100 microg/mL in Acetonitrile', 'Pregna-4,20-dione, 17-hydroxy-6-methyl-, acetate', 'Q-201346', 'Q6808975', 'SR-01000000258-4', 'BRD-K19507340-001-03-1', 'MEDROXYPROGESTERONE ACETATE IMPURITY G [WHO-IP]', 'Megestrol acetate, VETRANAL(TM), analytical standard', '17 Alpha-acetoxy-6-methylpregna-4,6-diene-3,20-dione', '17alpha-Acetoxy-6-methyl-4,6-pregnadiene-3,20-dione', 'Megestrol acetate, analytical standard, for drug analysis', 'WLN: L E5 B666 OV KU MUTJ A1 E1 FV1 FOV1 L1', '6-Methyl-delta-4,6-pregnadien-17 alpha-ol-3,20-dione Acetate', '6-Methyl-17.alpha.-hydroxy-.delta.(sup 6)-progesterone acetate', 'Megestrol acetate, European Pharmacopoeia (EP) Reference Standard', '6-METHYL-3,20-DIOXOPREGNA-4,6-DIEN-17-YL ACETATE [WHO-IP]', 'Megestrol acetate, United States Pharmacopeia (USP) Reference Standard', 'Megesgtrol Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Megestrol acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Megestrol acetate for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate', 'MEGESTROL ACETATE', 'Megestrol acetate', '595-33-5']	384.23006	4.575300000000005	positive	mcedrug	pluskal_fda_drugs_5005_L18_id
AUYYCJSJGJYCDS-LBPRGKRZSA-N	AUYYCJSJGJYCDS	NC(Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O	liothyronine	"['liothyronine', 'triiodothyronine', ""3,3',5-Triiodo-L-thyronine"", '6893-02-3', 'Tresitope', 'Liothyronin', ""3,5,3'-triiodothyronine"", ""3,5,3'-Triiodo-L-thyronine"", 'triothyrone', 'O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine', 'Liothyroninum', 'Liotironina', 'Lyothyronine', 'T3', 'L-Liothyronine', 'Cyronine', 'L-T3', ""3,3',5-Triiodothyronine"", ""3,5,3'TRIIODOTHYRONINE"", ""L-3,5,3'-Triiodothyronine"", ""L-3,3',5-TriioDOThyronine"", 'Rathyronine, (s)-', '(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid', '(S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid', 'CHEBI:18258', 'Liotironina [INN-Spanish]', 'Triiodo-L-thyronine', 'L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-', 'Liothyronine (GMP)', 'Liothyronine (INN)', '06LU7C9H1V', 'DTXSID8023216', '4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylalanine', 'HSDB 3110', 'EINECS 229-999-3', 'NSC 80203', 'NSC-80203', ""Thyronine, 3,3',5-triiodo-, L-"", 'Liothyroninum [INN-Latin]', 'BRN 2710227', 'CHEMBL1544', 'UNII-06LU7C9H1V', '4-(3-Iodo-4-hydroxyphenoxy)-3,5-diiodophenylalanine', '4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine', 'DTXCID403216', ""3,5,3'-triiodothyronine, l-"", 'MFCD00002593', 'L-triiodothyronine', 'Alanine, 3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-, L-', 'LIOTHYRONINE [INN]', 'Liothyroninum (INN-Latin)', 'Liotironina (INN-Spanish)', 'O-(4-Hydroxy-3-iodophenyl-3,5-diiodo-L-tyrosine', 'T-3', 'LIOTHYRONINE (USP-RS)', 'LIOTHYRONINE [USP-RS]', 'T3 (amino acid)', 'LIOTHYRONINE (USP IMPURITY)', 'LIOTHYRONINE [USP IMPURITY]', 'Liothyronine [INN:BAN]', 'Euthroid-1', 'Euthroid-2', 'Euthroid-3', 'Thyrolar-1', 'Thyrolar-2', 'Thyrolar-3', '(+)-Triiodothyronine', 'CAS-6893-02-3', 'Euthroid-0.5', 'Thyrolar-0.5', 'T3 (VAN)', 'Thyrolar-0.25', 'Triiodothyronine, l-', ""3,5,3'-Tri-iodo-L-thyronine"", 'Triiodothyronine (T3)', 'SR-05000000455', 'NSC80203', 'NSC-46046', 'Therapeutic T3', ""3,3',5-Triiodothyronine, L-"", '4-(3-iodo-4-hydroxy-phenoxy)-3,5-diiodophenylalanine', '1xzx', '(2S)-2-AMINO-3-(4-(4-HYDROXY-3-IODOPHENOXY)-3,5-DIIODOPHENYL)PROPANOIC ACID', 'Prestwick_135', 'Spectrum_001445', 'L-3-(4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine', ""Triiodothyronine;3,3',5-Triiodo-L-thyronine;T3"", 'THYROLAR-5', 'Prestwick0_000853', 'Prestwick1_000853', 'Prestwick2_000853', 'Prestwick3_000853', 'Spectrum2_001984', 'Spectrum3_001887', 'Spectrum4_000326', 'Spectrum5_001793', 'LIOTHYRONINE [MI]', 'Epitope ID:131324', 'LIOTHYRONINE [HSDB]', 'SCHEMBL8300', 'NCIStruc1_000449', 'LIOTHYRONINE [VANDF]', 'REGID_for_CID_5920', 'BSPBio_000865', 'BSPBio_003394', 'KBioGR_000671', 'KBioGR_002568', 'KBioSS_001925', 'KBioSS_002577', 'MLS000028458', ""3,5,3'-triodo-L-thyronine"", 'LIOTHYRONINE [WHO-DD]', 'SPBio_002167', 'SPBio_002786', 'BPBio1_000953', 'GTPL2634', 'HY-A0070AG', ""L-3,3',5-triiodo-Thyronine"", 'BCBcMAP01_000192', 'BDBM18860', 'HY-A0070A', 'KBio2_001925', 'KBio2_002568', 'KBio2_004493', 'KBio2_005136', 'KBio2_007061', 'KBio2_007704', 'KBio3_002897', 'KBio3_003046', 'H03AA02', 'cMAP_000088', 'HMS1570L07', 'HMS2097L07', 'HMS2235A22', 'HMS3714L07', 'TRIIODOTHYRONINE (T3 OR LIOTHYRONINE, ACTIVE) (6-11%)', 'Tox21_110029', 'Tox21_301943', 'HB7470', 'NCGC00013556', 's5726', ""3,5,3'-triiodo-L-thyronine (T3)"", '(S)-2-Amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoicacid', 'AKOS016003266', ""3,3',5-Triiodo-L-thyronine, 95%"", 'AM83597', 'CCG-220853', 'CS-4141', 'DB00279', ""L-3,3',5-Triiodothyronine, free acid"", 'SMP1_000179', 'NCGC00013556-01', 'NCGC00013556-02', 'NCGC00013556-03', 'NCGC00013556-04', 'NCGC00013556-05', 'NCGC00013556-15', 'NCGC00096669-01', 'NCGC00096669-02', 'NCGC00255336-01', '[125I]T3', 'AC-31935', 'AS-17446', 'SMR000058402', 'SBI-0206718.P001', 'CS-0622788', 'NS00076841', 'T0453', 'C02465', 'D08128', 'EN300-123970', 'A836290', 'Q327362', 'SR-01000003143', 'SR-01000003143-4', 'SR-05000000455-2', 'SR-05000000455-3', '3,3 inverted exclamation mark ,5-Triiodo-L-thyronine', 'BRD-K89152108-001-03-3', 'LEVOTHYROXINE SODIUM IMPURITY A [EP IMPURITY]', ""3,3',5-Triiodo-L-thyronine, >=95% (HPLC), powder"", 'Z1557400301', 'D-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]alanine', 'L-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-Alanine', 'Liothyronine, United States Pharmacopeia (USP) Reference Standard', ""3,3',5 Triiodothyronine (T3), IRMM(R) certified Reference Material"", 'O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine,labeled with(125i)iodine', 'Liothyronine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Liothyronine (sodium)', '55-06-1', 'liothyronine', 'Liothyronine (sodium)', '55-06-1']"	650.790052	2.5107600000000003	both	mcedrug	pluskal_fda_drugs_5005_L19_id
BOBLHFUVNSFZPJ-JOYXJVLSSA-N	BOBLHFUVNSFZPJ	CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	Diflorasone diacetate	['Diflorasone diacetate', '33564-31-7', 'Florone', 'Psorcon', 'Florone E', 'Apexicon e', 'Psorcon E', 'Apexicon', 'Diflorasone di(acetate)', 'UNII-7W2J09SCWX', 'EINECS 251-575-1', '7W2J09SCWX', 'BRN 2318163', '6alpha,9-Difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-diacetate', 'DTXSID8045646', 'CHEBI:31483', 'U-34865', 'U-34,865', 'diflorasone 17,21-diacetate', 'MLS000069559', 'MLS001076548', '6alpha-Fluorobetamethasone-17,21 diacetate', 'DTXCID6025646', 'NSC 759267', '[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', 'Diflorasone diacetate [USAN:USP:JAN]', 'NCGC00022003-03', 'SMR000058814', 'Pregna-1,4-diene-3,20-dione, 17,21-bis(acetyloxy)-6,9-difluoro-11-hydroxy-16-methyl-, (6alpha,11beta,16beta)-', 'DIFLORASONE DIACETATE (MART.)', 'DIFLORASONE DIACETATE [MART.]', 'DIFLORASONE DIACETATE (USP-RS)', 'DIFLORASONE DIACETATE [USP-RS]', 'Diflorasone diacetate (USAN:USP:JAN)', '(6alpha,11beta,16beta)-6,9-difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate', '2-((6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', '6alpha,9-difluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate', 'DIFLORASONE DIACETATE (USP IMPURITY)', 'DIFLORASONE DIACETATE [USP IMPURITY]', 'DIFLORASONE DIACETATE (USP MONOGRAPH)', 'DIFLORASONE DIACETATE [USP MONOGRAPH]', 'Pregna-1,4-diene-3,20-dione, 17,21-bis(acetyloxy)-6,9-difluoro-11-hydroxy-16-methyl-, (6.alpha.,11.beta.,16.beta.)-', 'Florone (TN)', 'Psorcon (TN)', 'CAS-33564-31-7', 'Opera_ID_1660', 'Prestwick0_000619', 'Prestwick1_000619', 'Prestwick2_000619', 'Prestwick3_000619', 'SCHEMBL4556', 'BSPBio_000558', 'REGID_for_CID_71414', 'SPBio_002777', 'BPBio1_000614', 'GTPL7068', 'CHEMBL1200545', 'BOBLHFUVNSFZPJ-JOYXJVLSSA-N', 'DIFLORASONE DIACETATE [MI]', 'HMS1569L20', 'HMS2096L20', 'HMS2231D10', 'HMS3713L20', 'Diflorasone diacetate (JP17/USP)', 'DIFLORASONE DIACETATE [JAN]', 'DIFLORASONE DIACETATE [USAN]', 'Tox21_110875', 'DIFLORASONE DIACETATE [VANDF]', 'AKOS025402039', 'DIFLORASONE DIACETATE [WHO-DD]', 'Tox21_110875_1', 'AC-3515', 'BCP9000608', 'CCG-220619', 'NCGC00022003-04', 'NCGC00022003-06', 'MS-29179', 'DIFLORASONE DIACETATE [ORANGE BOOK]', 'HY-107961', 'AB00489907', 'CS-0031025', 'D01327', 'E98631', 'A821840', 'SR-01000000122', 'Q-101374', 'SR-01000000122-3', 'BRD-K17674993-001-03-1', 'Q27881705', 'Diflorasone diacetate, United States Pharmacopeia (USP) Reference Standard', '[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-bis(fluoranyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate', '6alpha,9-Difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione  17,21-diaceate', 'acetic acid [2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester', 'Pregna-1,4-diene-3,20-dione, 17,21-bis(acetyloxy)-6,9-difluoro-11-hydroxy-16-methyl-, (6,alpha.,11.beta.,16.beta.)-', 'Diflorasone diacetate', 'Diflorasone diacetate', '33564-31-7']	494.21161	2.9853000000000014	both	mcedrug	pluskal_fda_drugs_5005_L19_id
JQIYNMYZKRGDFK-RUFWAXPRSA-N	JQIYNMYZKRGDFK	CCC(=O)Oc1cc2c(cc1)C1CCC3(C)C(OC(=O)CC)CCC3C1CC2	CCC(=O)Oc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@@H](OC(=O)CC)CC[C@H]3[C@@H]1CC2	estradiol dipropionate	"['estradiol dipropionate', '113-38-2', 'Diprostron', 'Diovocylin', 'Agofollin', 'Progynon-DP', 'Dimenformon dipropionate', 'Diovocyclin', 'Estroici', 'Estronex', 'Nacyclyl', 'Follicyclin P', 'Ovocyclin dipropionate', 'Ovocyclin-P', 'Oestradiol dipropionate', 'Endofollicolina D.P.', 'Estradiol 3,17-dipropionate', 'Oestradiol-3,17-dipropionate', '3,17beta-Estradiol dipropionate', ""Dipropionate D'oestradiol"", 'Estradiol dipropionate [JAN]', '17-Beta-Estradiol-3,17-Dipropionate', 'Estra-1,3,5(10)-triene-3,17-diol(17b)-, 3,17-dipropanoate', 'NIG5418BXB', '1,3,5(10)-Estratriene-3,17beta-diol dipropionate', 'Akrofolline', 'DTXSID8023000', '(17beta)-Estra-1,3,5(10)-triene-3,17-diol, dipropanoate', 'CHEBI:31560', 'Oestradiol Streuli', 'Agofollin [inj.]', 'Estradiol dipropionate (JAN)', 'Oestradioli propionas', '3,17-dipropionyl-estra-1,3,5(10)-triene-3,17beta-diol', '(17beta)-estra-1(10),2,4-triene-3,17-diyl dipropanoate', 'beta-Estradiol dipropionate', 'CCRIS 282', '17-beta-Estradiol dipropionate', '17-beta-Oestradiol dipropionate', '3,17-beta-Oestradiol dipropionate', ""Dipropionate d'oestradiol [French]"", 'EINECS 204-026-5', 'UNII-NIG5418BXB', 'BRN 3223915', 'Ovahormon depot', 'Estradiol dipropionate [JAN:NF]', 'NCGC00159328-02', 'Estra-1,3,5(10)-triene-3,17-diol (17-beta)-dipropionate', '17-|A-ESTRADIOL 3,17-DIPROPIONATE', '.beta.-Estradiol dipropionate', '4-06-00-06613 (Beilstein Handbook Reference)', 'SCHEMBL348106', '.beta.-Oestradiol dipropionate', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, dipropanoate', 'DTXCID303000', '?-Estradiol 3,17-dipropionate', 'CHEMBL1697791', '17-.beta.-Estradiol dipropionate', '17-.beta.-Oestradiol dipropionate', 'ESTRADIOL DIPROPIONATE [MI]', 'HY-B2245', 'Tox21_113111', '.beta.-Estradiol 3,17-dipropionate', '17beta-Estradiol 3,17-Dipropionate', '3,17-.beta.-Estradiol dipropionate', 'LMST02010040', 'MFCD00051146', 's5872', '3,17-.beta.-Oestradiol dipropionate', 'AKOS025311445', 'ESTRADIOL DIPROPIONATE [MART.]', 'ESTRADIOL DIPROPIONATE [WHO-DD]', '17.beta.-Estradiol 3,17-dipropionate', '[(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate', 'AS-12946', 'CAS-113-38-2', 'CS-0030371', 'E1344', 'NS00023682', 'D01617', 'T71607', 'A921748', 'SR-01000884017', 'Q5401761', 'SR-01000884017-1', '1,3,5(10)-Estratriene-3,17.beta.-diol dipropionate', '(17beta)Estra-1,3,5(10)triene-3,17-diol dipropanoate', '17-(Propionyloxy)estra-1(10),2,4-trien-3-yl propionate #', '3,17beta-Dihydroxy-1,3,5(10)-estratriene 3,17-dipropionate', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.), dipropionate', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-dipropanoate', '(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 3,17-dipropionate', 'beta-Estradiol 3,17-dipropionate, VETRANAL(TM), analytical standard', '(8R,9S,13S,14S,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diyl dipropionate', 'estradiol dipropionate', 'Estradiol dipropionate', '113-38-2']"	384.23006	4.608070000000004	missing	mcedrug	pluskal_fda_drugs_5005_L19_id
OJFSXZCBGQGRNV-UHFFFAOYSA-N	OJFSXZCBGQGRNV	CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1	CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1	carbinoxamine	['carbinoxamine', '486-16-8', 'Paracarbinoxamine', 'Allergefon', 'Carbinoxamina', 'Carbinoxaminum', 'Paracarinoxamine', 'Carbinoxamine base', '2-((4-Chlorophenyl)(pyridin-2-yl)methoxy)-N,N-dimethylethanamine', '(+-)-Carbinoxamine', 'McN-R 73Z', 'Carbinoxaminum [INN-Latin]', 'Carbinoxamina [INN-Spanish]', '2-(p-Chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine', 'EINECS 207-628-6', 'BRN 0250475', 'CHEBI:3398', 'Carbinoxamine (INN)', 'UNII-982A7M02H5', '(+/-)-carbinoxamine', 'Carbinoxamine-d6 Maleate Salt', 'N,N-Dimethyl-2-(p-chloro-alpha-(2-pyridyl)benzyloxy)ethylamine', '982A7M02H5', '2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine', 'Ethanamine, 2-((4-chlorophenyl)-2-pyridinylmethoxy)-N,N-dimethyl-', 'Ethanamine, 2-[(4-chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-', 'DTXSID4022737', '5-21-03-00492 (Beilstein Handbook Reference)', 'Palgic', 'Pyridine, 2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)-', '2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine', 'CARBINOXAMINE [INN]', 'Carbinoxaminum (INN-Latin)', 'Carbinoxamina (INN-Spanish)', 'Carbinoxamine [INN:BAN]', '2-(p-Chloro-.alpha.-(2-(dimethylamino)ethoxy)benzyl)pyridine', 'Carbinoxamine; McN-R 73Z; Paracarbinoxamine; Paracarinoxamine', '{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine', '{2-[(4-Chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine', 'NCGC00166141-01', 'Carbinoxamin', '(2-((4-Chloro-phenyl)-pyridin-2-yl-methoxy)-ethyl)-dimethyl-amine', 'Ethanamine, 2-[(4-chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-, (-)-', '()-Carbinoxamine', 'Rondec (Salt/Mix)', 'Clistin (Salt/Mix)', 'Ziriton (Salt/Mix)', '{2-[(4-Chlorophenyl)-2-pyridylmethoxy]ethyl}dimethylamine', 'Spectrum_000100', 'Prestwick0_000801', 'Prestwick1_000801', 'Prestwick2_000801', 'Prestwick3_000801', 'Spectrum2_001127', 'Spectrum3_000327', 'Spectrum4_000264', 'Spectrum5_000700', 'CARBINOXAMINE [MI]', '(.+/-.)-Carbinoxamine', 'CHEMBL864', 'SCHEMBL5070', 'Oprea1_764868', 'BSPBio_000661', 'BSPBio_001933', 'CARBINOXAMINE [VANDF]', 'KBioGR_000728', 'KBioSS_000520', 'DivK1c_000819', 'SPBio_000993', 'SPBio_002582', '2-[(4-Chlorophenyl)(2-pyridinyl)methoxy]-N,N-dimethylethanamine #', 'CARBINOXAMINE [WHO-DD]', 'BPBio1_000729', 'DTXCID302737', 'GTPL7139', 'BDBM81464', 'KBio1_000819', 'KBio2_000520', 'KBio2_003088', 'KBio2_005656', 'KBio3_001153', 'Carbinoxamine maleate (Salt/Mix)', 'R06AA08', 'NINDS_000819', '2-[(4-chlorophenyl)-(2-pyridyl)methoxy]-N,N-dimethyl-ethanamine', 'NSC_2564', '2-{[(4-chlorophenyl)(pyridin-2-yl)methyl]oxy}-N,N-dimethylethanamine', 'AKOS003334261', 'AKOS016843886', 'AC-5507', 'DB00748', 'SB82406', 'IDI1_000819', 'NCGC00166141-02', 'NCGC00166141-03', 'NCGC00166141-04', 'CAS_486-16-8', 'SBI-0051304.P003', 'AB00053430', 'NS00009224', 'C06871', 'D07617', 'EN300-755282', 'AB00053430_12', 'A827570', 'L000924', 'Q3728177', 'BRD-A29426959-050-05-8', 'BRD-A29426959-050-07-4', '2-[(4-chlorophenyl)-pyridin-2-yl-methoxy]-N,N-dimethyl-ethanamine', 'Pyridine, 2-[p-chloro-.alpha.-[2-(dimethylamino)ethoxy]benzyl]-', '2-[(4-chlorophenyl)-(2-pyridyl)methoxy]ethyl-dimethyl-amine;fumaric acid', 'Carbinoxamine maleate salt', '3505-38-2', 'carbinoxamine', 'Carbinoxamine maleate salt', '3505-38-2']	290.118591	3.293180000000002	positive	mcedrug	pluskal_fda_drugs_5005_L19_id
YBHILYKTIRIUTE-UHFFFAOYSA-N	YBHILYKTIRIUTE	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	COc1c(OC)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2	berberine	['berberine', '2086-83-1', 'Umbellatine', 'Berberin', 'Berbericine', 'Majarine', 'Thalsine', 'Umbellatin', 'Berberone', '0I8Y3P32UF', 'CHEBI:16118', 'EINECS 218-229-1', 'BRN 3570374', 'UNII-0I8Y3P32UF', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-', 'DTXSID9043857', '9,10-Dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetrahydroberbinium', 'Berberal', '9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', '16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene', 'BERBERINE (MART.)', 'BERBERINE [MART.]', 'BERBINIUM, 7,8,13,13a-TETRAHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-', 'inverted exclamation markY97%', 'Berberine hydrogen sulfate', 'CHEMBL12089', '5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', '9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium', '5,6-DIHYDRO-9,10-DIMETHOXY-1,3-BENZODIOXOLO(5,6-A)BENZO(G)QUINOLIZINIUM', '5,6-DIHYDRO-9,10-DIMETHOXYBENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZINIUM', '9,10-DIMETHOXY-5,6-DIHYDRO(1,3)DIOXOLO(4,5-G)ISOQUINO(3,2-A)ISOQUINOLIN-7-IUM', 'GNF-PF-4545', 'BER', 'NSC646666', 'NCGC00016526-02', 'NCGC00016526-07', 'CAS-633-65-8', 'Berbinium', 'berberine dimer', 'Coptis rhizome', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenebis(oxy))berbinium', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium', 'C20H18NO4', 'Umbellatine (6CI)', 'Spectrum_001110', 'ST055798', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, chloride', 'BERBERINE [MI]', 'Prestwick0_000586', 'Prestwick1_000586', 'Prestwick2_000586', 'Prestwick3_000586', 'Spectrum2_000894', 'Spectrum3_000618', 'Spectrum4_000785', 'Spectrum5_001458', 'BERBERINE [VANDF]', 'UPCMLD-DP032', 'NCIMech_000354', 'BERBERINE [WHO-DD]', 'SCHEMBL25632', 'BSPBio_000432', 'BSPBio_002156', 'KBioGR_001230', 'KBioSS_001590', 'cid_12456', 'DivK1c_000265', 'SPBio_000708', 'SPBio_002651', 'BPBio1_000476', 'CHEMBL295124', 'MEGxp0_001923', 'DTXCID7023857', 'UPCMLD-DP032:001', 'ACon1_001957', 'BCBcMAP01_000112', 'GTPL11353', 'KBio1_000265', 'KBio2_001590', 'KBio2_004158', 'KBio2_006726', 'KBio3_001656', 'NINDS_000265', 'YBHILYKTIRIUTE-UHFFFAOYSA-N', '34MD1011DM', 'HMS3561D13', 'HY-N0716', 'AC-117', 'BDBM50203126', 'CCG-35898', 'MFCD01175817', 's9046', '7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)berbinium', 'AKOS002141363', 'DB04115', 'SDCCGMLS-0066718.P001', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium', 'IDI1_000265', 'SMP1_000298', 'NCGC00016526-01', 'NCGC00016526-03', 'NCGC00016526-04', 'NCGC00016526-05', 'NCGC00016526-06', 'NCGC00016526-08', 'NCGC00016526-11', 'NCGC00016526-13', 'NCGC00091896-03', 'NCI60_001050', 'NCI60_001224', 'NCI60_004319', 'SY232626', 'SBI-0051613.P002', 'BERBERINE (CONSTITUENT OF GOLDENSEAL)', 'CS-0009734', 'FT-0603587', 'NS00009669', 'C00757', 'A904183', 'Q176525', 'BERBERINE (CONSTITUENT OF GOLDENSEAL) [DSC]', 'Q-200701', 'Q-200702', 'SR-01000711827-5', 'BRD-K14796088-003-06-0', 'BRD-K14796088-003-17-7', 'Benzylpenicillin benzathine, Antibiotic for Culture Media Use Only', '5,6-dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-', '3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrido[2,1-a]isoquinolin-5-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium', '9,10-Dimethoxy-5,6-dihydro-7lambda~5~-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy- (9CI)', '16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium chloride', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium; chloride', 'InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+', '633-66-9', 'BERBERINE SULFATE', 'Berberine hydrogen sulphate', 'Berberine bisulfate', 'Berberine hemisulfate', 'Acid berberine sulfate', 'Berberine sulfate (1:1)', 'Berberine (sulfate)', 'Erben', '69A4M9800W', 'NSC-150444', 'Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, sulfate (1:1)', 'Berbamine sulphate acid', '16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydrogen sulfate', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium hydrogensulfate', 'Neutral berberine sulfate', 'Berberine sulfate anhydrous', 'Berberine sulfate (2:1)', 'Siarczanu berberyny', 'Siarczanu berberyny [Polish]', 'BERBERINE ACID SULFATE', 'NSC-5355', '5,6-Dihydro-9,10-dimethoxybenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium sulfate', 'EINECS 211-196-4', 'NSC 150444', 'Berberinbisulfat', 'UNII-69A4M9800W', 'Berberine-Sulfate', 'Umbellatine Sulfate', 'Berbaminesulphateacid', 'Berberine, bisulfate', 'Berberine hemisulfate salt', 'BERBERINE BISULPHATE', 'Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, sulfate (1:1)', 'Berbamine sulphate acid,(S)', 'BERBERINE ACID SULPHATE', 'SCHEMBL231967', 'CHEMBL492613', 'Berberine hemisulfate [WHO-DD]', 'HY-N0716B', 'DTXSID40979387', 'JISRTQBQFQMSLG-UHFFFAOYSA-M', 'BERBERINE ACID SULFATE [MI]', 'MFCD00075789', 'NSC150444', 'AKOS024430495', 'CCG-269051', 'AS-74265', 'CS-0027678', 'D70193', 'EN300-19736153', 'Benzo[g]-1,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, sulfate', 'Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium,5,6-dihydro-9,10-dimethoxy-, sulfate (1:1)', 'Benzo[g]-1,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, sulfate (1:1)', 'Berbinium,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, sulfate (1:1)', '16,17-dimethoxy-5,7-dioxa-13??-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-1(13),2(10),3,8,14,16,18,20-octaen-13-ylium hydrogen sulfate', '16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15(20),16,18-octaen-13-ylium hydrogen sulfate', '9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-iumhydrogensulfate', '9,10-Dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium hydrogen sulfate', 'BENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZINIUM, 5,6-DIHYDRO-9,10-DIMETHOXY-, SULPHATE (1:1)', 'berberine', 'Berberine (sulfate)', '633-66-9']	336.123034	0.38351	positive	mcedrug	pluskal_fda_drugs_5005_L19_id
NYNZQNWKBKUAII-KBXCAEBGSA-N	NYNZQNWKBKUAII	O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1	O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1	Larotrectinib	['Larotrectinib', 'LOXO-101', '1223403-58-4', 'ARRY-470', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'LOXO 101', 'Vitrakvi', 'ARRY 470', 'PF9462I9HX', 'BAY2757556', 'BAY-2757556', 'UNII-PF9462I9HX', 'LOXO101', '(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib (LOXO-101 free base)', '1-Pyrrolidinecarboxamide, N-(5-((2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxy-, (3S)-', 'example 14 (US8865698 B2)', 'example 14 [US8865698 B2]', '1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-', 'larotrectinibum', '(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib [INN]', 'LAROTRECTINIB [MI]', 'ARRY-470; larotrectinib', 'Larotrectinib (USAN/INN)', 'Larotrectinib [USAN:INN]', 'LAROTRECTINIB [USAN]', 'ARRY470', 'LAROTRECTINIB [WHO-DD]', 'AMY264', 'GTPL8909', 'SCHEMBL2241012', 'CHEMBL3889654', 'L01XE53', 'C21H22F2N6O2', 'NYNZQNWKBKUAII-KBXCAEBGSA-N', 'BDBM136597', 'DTXSID101020707', 'BCP16262', 'EX-A1981', 'MFCD28902192', 'NSC785570', 'NSC801004', 's5860', 'AKOS027338709', 'CS-5722', 'DB14723', 'NSC-785570', 'NSC-801004', 'AC-33660', 'AS-35231', 'HY-12866', 'NS00133777', 'D11137', 'EN300-7411765', 'US8865698, 14', 'Q27081513', 'ARRY-470;ARRY 470 : LOXO-101; LOXO101; Larotrectinib', '(3S)-N-(5-((2R)-2-(2,5-DIFLUOROPHENYL)PYRROLIDIN- 1-YL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)-3-HYDROXYPYRROLIDINE- 1-CARBOXAMIDE', '(3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine- 1-carboxamide', '(3S)-N-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-pyrrolidine-1-carboxamide', '(S)-N-(5 -((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin -1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)-pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', '(S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3 yl)-3-hydroxypyrrolidine-1-carboxamide', '3S)-N-(5-((2R)-2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide', 'Larotrectinib sulfate', '1223405-08-0', 'Larotrectinib', 'Larotrectinib sulfate', '1223405-08-0']	428.17723	1.91736	positive	mcedrug	pluskal_fda_drugs_5005_L19_id
YBJHBAHKTGYVGT-ZKWXMUAHSA-N	YBJHBAHKTGYVGT	O=C(O)CCCCC1SCC2NC(=O)NC21	O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	biotin	"['biotin', 'd-biotin', '58-85-5', 'vitamin H', 'Vitamin B7', 'Bioepiderm', 'coenzyme R', 'Bios II', 'Factor S', 'D(+)-Biotin', 'Biodermatin', 'D-(+)-Biotin', '(+)-Biotin', 'Biotine', 'Biotinum', 'Injacom H', 'Biotina', 'Meribin', 'Factor S (vitamin)', 'Lutavit H2', 'Ritatin', 'CCRIS 3932', 'HSDB 346', '3H-Biotin', 'MFCD00005541', 'NSC 63865', 'Biotine [INN-French]', 'Biotinum [INN-Latin]', 'Biotina [INN-Spanish]', '5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid', 'cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid', 'cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid', 'AI3-51198', '1swk', '1swn', '1swr', 'EINECS 200-399-3', 'Rovimix H 2', 'D-Biotin Factor S', 'UNII-6SO6U10H04', '5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid', 'CHEBI:15956', '6SO6U10H04', '5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid', '5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid', 'Medebiotin', 'NSC-63865', 'Biotin [USP:INN:JAN]', 'cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid', '(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid', 'MD-1003', '1H-thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-', '1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS-(3aalpha,4beta,6aalpha))-', 'DTXCID102679', 'DTXSID7022679', ""2'-Keto-3,4-imidazolido-2-tetrahydrothiophene-N-valeric acid"", '(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-valeric acid', '(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid', 'Hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanoic acid, (3aS-(3aalpha,4beta,6aalpha))-', 'D-Biotin 10 microg/mL in Acetonitrile', 'Biotine (INN-French)', 'Biotinum (INN-Latin)', 'Biotina (INN-Spanish)', 'beta-Biotin', 'BIOTIN (USP-RS)', 'BIOTIN [USP-RS]', 'BIOTIN (MART.)', 'BIOTIN [MART.]', 'Vitamin Bw', 'Biotin (USP:INN:JAN)', '(3aS-(3aalpha,4b,6aalpha))-Hexahydro-2-oxo-1H-thieno(3,4-d)imidaz- ole-4-pentanoic acid', 'BIOTIN (EP IMPURITY)', 'BIOTIN [EP IMPURITY]', 'BIOTIN (EP MONOGRAPH)', 'BIOTIN [EP MONOGRAPH]', 'BIOTIN (USP MONOGRAPH)', 'BIOTIN [USP MONOGRAPH]', 'Hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanoic acid', '1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-', '5-((3AS,4S,6aR)-rel-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid', 'Bios H', 'SMR000112255', 'D(+)Biotin', '22377-59-9', 'Biotitum', 'hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid', 'NSC63865', 'delta-Biotin', 'Amerix Biotin', 'Biotin Drops', 'Hairq-plus', 'Vitamin-h', 'Tk-nax', '1avd', '1ndj', '1stp', '1swg', '1swp', '2avi', '4bcs', '4ggz', '4jnj', 'Bioepiderm (TN)', 'CAS-58-85-5', 'NCGC00094984-04', '1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, [3as-(3aalpha,4beta,6aalpha)]-', 'Biotin111In', 'delta-(+)-Biotin', 'SUBIR', 'Biotin Drops2081', 'Biotin (8CI)', 'delta-biotin factor s', 'TWINKLE ESSENCE', '1df8', '1n9m', '2gh7', '3t2w', '4bj8', 'BIOTIN [VANDF]', 'BIOTIN [HSDB]', 'BIOTIN [INCI]', 'SPAI-SONSPROCAPELL', 'BIOTIN [FCC]', 'BIOTIN [INN]', 'BIOTIN [JAN]', 'BIOTIN [WHO-DD]', 'Prestwick0_000418', 'Prestwick1_000418', 'Prestwick2_000418', 'Prestwick3_000418', 'BIOTIN [MI]', 'cid_253', 'D-BIOTIN [VANDF]', 'SPAI-SONSPROLAC-VIT', 'BDBM12', 'bmse000227', 'CHEMBL857', 'ExoSCRT Scalp Care HRLV', 'Probes2_000006', 'SCHEMBL8763', 'BIOTIN [ORANGE BOOK]', 'Biotin for system suitability', 'BSPBio_000376', 'Biotin (JP17/USP/INN)', 'MLS001066402', 'MLS001074888', 'MLS001331736', 'MLS001333089', 'D-Biotin, analytical standard', 'SPBio_002315', 'BPBio1_000414', 'cid_171548', 'GTPL4787', 'HAIRJOY EYEBROW SIGNATURE', 'HAIRJOY EYELASH SIGNATURE', 'A11HA05', 'AMF0005', '1n43', '2f01', 'Biotin, >=99.0% (T)', 'CIS-TETRAHYDRO-2-OXOTHIENO', 'HMS1569C18', 'HMS2096C18', 'HMS2271O06', 'HMS3713C18', 'Bonogen Activatorhair loss treatment', 'HY-B0511', 'Tox21_113050', 'Tox21_302161', 'AC8089', 'Biotin, tested according to Ph.Eur.', 's3130', 'AKOS001287669', 'Tox21_113050_1', 'CCG-220418', 'CIS-HEXAHYDRO-2-OXO-1H-THIENO', 'DB00121', '1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS-(3aalpha,4b,6aalpha))-', 'Biotin, meets USP testing specifications', 'Biotin, SAJ special grade, >=98.0%', 'NCGC00179580-01', 'NCGC00179580-02', 'NCGC00179580-04', 'NCGC00179580-08', 'NCGC00255377-01', '20 - Potency of multivitamin supplements', '56846-45-8', 'AC-19998', 'BP-20441', 'Biotin, >=99% (TLC), lyophilized powder', 'Biotin, Vetec(TM) reagent grade, >=99%', 'AB00374191', 'B0463', 'NS00126825', 'EN300-54173', 'BIONA-VITCONTROLS AND PREVENTS HAIR LOSS', 'C00120', 'D00029', 'M02926', 'AB00374191-08', 'AB00374191_11', 'A929752', 'Biotin, plant cell culture tested, >=99% (TLC)', 'Q181354', 'SR-01000765521', 'Biotin, certified reference material, TraceCERT(R)', 'Q-200929', 'SR-01000765521-2', 'BRD-K89210380-001-03-8', 'BRD-K89210380-001-13-7', '6AE43AA3-BC3D-4C49-9DB9-5913A2401EB6', 'Biotin, European Pharmacopoeia (EP) Reference Standard', 'F2173-0855', 'Hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanoate', 'Z210803762', 'Biotin, United States Pharmacopeia (USP) Reference Standard', 'cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valerate', '(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valerate', '5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate', 'Daunorubicin hydrochloride, Antibiotic for Culture Media Use Only', '(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valerate', 'Biotin, Pharmaceutical Secondary Standard; Certified Reference Material', '1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)- (9CI)', '5-((3aR,6S,6aS)-2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid', '5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid', 'Biotin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'hexahydro-2-oxo-[3aS-(3aa,4b,6aa)]-1H-Thieno[3,4-d]imidazole-4-pentanoate', 'hexahydro-2-oxo-[3aS-(3aa,4b,6aa)]-1H-Thieno[3,4-d]imidazole-4-pentanoic acid', 'hexahydro-2-oxo-[3as-(3alpha,4beta,6alpha)]-1H-Thieno[3,4-d]imidazole-4-pentanoate', 'hexahydro-2-oxo-[3as-(3alpha,4beta,6alpha)]-1H-Thieno[3,4-d]imidazole-4-pentanoic acid', 'Biotin, powder, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=99%', 'biotin', 'Biotin', '58-85-5']"	244.088163	0.7968000000000001	both	mcedrug	pluskal_fda_drugs_5005_L19_id
CPJSUEIXXCENMM-UHFFFAOYSA-N	CPJSUEIXXCENMM	CCOc1ccc(NC(C)=O)cc1	CCOc1ccc(NC(C)=O)cc1	phenacetin	"['phenacetin', '62-44-2', 'N-(4-Ethoxyphenyl)acetamide', 'Acetophenetidin', 'Acetphenetidin', 'Acetophenetidine', 'Acetophenetin', 'p-Acetophenetidide', 'Phenacetine', 'Phenazetin', 'Phenacetinum', 'Fenidina', 'Kalmin', ""4'-Ethoxyacetanilide"", 'Achrocidin', 'Codempiral', 'Commotional', 'Contradol', 'Contradouleur', '4-Ethoxyacetanilide', 'Fenacetina', 'p-Acetophenetidine', 'Pertonal', 'Phenacet', 'Phenacitin', 'Phenedina', 'Phenidin', 'Pyraphen', 'Fenina', 'Phenin', 'p-Ethoxyacetanilide', 'p-Acetophenetide', 'p-Acetphenetidin', 'Acetamide, N-(4-ethoxyphenyl)-', 'Clistanol', 'Coricidin', 'Coriforte', 'Daprisal', 'Dolostop', 'Emprazil', 'Fortacyl', 'Gelonida', 'Helvagit', 'Hocophen', 'Melaforte', 'Paramette', 'Paratodol', 'Phenazetina', 'Pyrroxate', 'Quadronal', 'Salgydal', 'Sanalgine', 'Stellacyl', 'Synalogos', 'Tetracydin', 'Anapac', 'Dasikon', 'Edrisal', 'Empiral', 'Epragen', 'Gewodin', 'Pamprin', 'Seranex', 'Sinedal', 'Sinubid', 'Sinutab', 'Treupel', 'Acetylphenetidin', 'Fenia', 'Malex', 'Tacol', 'Viden', 'Xaril', 'Kafa', 'para-Phenacetin', 'Phenaphen plus', 'Bromo seltzer', 'Robaxisal-ph', 'Citra-fort', 'Aceto-4-phenetidine', 'Dasin ch', 'Emprazil-C', 'Paracetophenetidin', 'Acet-p-phenalide', 'Coryban-D', ""Hjorton'S powder"", 'Acet-p-phenetidin', 'Thephorin A-C', 'Buff-A-Comp', 'Para-acetphenetidin', 'Melabon', 'N-Acetyl-p-phenetidine', 'Phenodyne', 'Saridon', 'Sinutabs', 'Veganine', '1-Acetamido-4-ethoxybenzene', 'Aceto-para-phenalide', 'para-Acetophenetidide', 'Super Anahist', ""Acetanilide, 4'-ethoxy-"", 'Aceto-para-phenetidide', 'p-Phenetidine, N-acetyl-', 'Fenacetin', 'Fiorinal', 'para-Acetophenetidine', 'Rcra waste number U187', 'para-Ethoxyacetanilide', 'Fenacetin [Czech]', 'Acetamide, N-(4-ethoxyphenol)-', 'N-para-Ethoxyphenylacetamide', 'CCRIS 496', 'N-Acetyl-4-ethoxyaniline', 'N-Acetyl-para-phenetidine', 'Fenacetina [INN-Spanish]', 'HSDB 3152', 'p-Ethoxyanilid kyseliny octove', 'BRN 1869238', '4-(Acetylamino)phenetole', 'Acetic acid amide, N-(4-ethoxyphenyl)-', 'Phenacetin Melting Point Standard', 'Phenacetin-d3', 'AI3-00783', 'UNII-ER0CTH01H9', 'NSC 7651', 'NSC-7651', 'EINECS 200-533-0', 'ER0CTH01H9', '4-Ethoxy-1-acetylaminobenzene', 'p-Ethoxyanilid kyseliny octove [Czech]', '69323-74-6', 'CHEBI:8050', 'DTXSID1021116', 'Phenacetin (Standard)', '1-Acetyl-p-phenetidin', 'N-Acetyl-p-ethoxyaniline', 'DTXCID001116', 'N-[4-(ethyloxy)phenyl]acetamide', 'NSC7651', 'MFCD00009094', 'CAS-62-44-2', 'NCGC00016281-06', 'Acetamide, N-[4-(ethoxy-1-13C)phenyl]-', 'PHENACETIN (IARC)', 'PHENACETIN [IARC]', 'PHENACETIN (MART.)', 'PHENACETIN [MART.]', 'PHENACETIN (USP-RS)', 'PHENACETIN [USP-RS]', 'Phenacetin (p-Acetophenetidide)', 'paracetophentidin', 'Phenacetine [INN-French]', 'Phenacetinum [INN-Latin]', '40674-52-0', 'SMR000752916', 'SR-01000787183', 'RCRA waste no. U187', 'Terracydin', 'Phenacetin [USP:INN:JAN]', 'N-(4-ethoxyphenyl)-acetamide', 'Acetamide,N-(4-ethoxyphenyl)-', 'Zactirin compound', 'p-Acetophenetitide', 'Prestwick_862', 'Phenacetin, 97%', '4-Ethoxy-acetanilid', 'N-acetylphenetylamine', 'para Acetylphenetidin', 'FENEDINA', '4-Ethoxy-acetanilide', '4-Ethoxy Acetanilide', 'ASA COMPOUND', 'Butigetic (Salt/Mix)', 'Spectrum_000782', 'Acetanilide, p-ethoxy-', 'PHENACETIN [MI]', 'Phenacetin (JAN/INN)', 'PHENACETIN [INN]', 'PHENACETIN [JAN]', 'Prestwick0_000533', 'Prestwick1_000533', 'Prestwick2_000533', 'Prestwick3_000533', 'Spectrum2_001940', 'Spectrum3_001404', 'Spectrum4_000515', 'Spectrum5_001902', 'PARA-ACETOPHENETIDE', 'PHENACETIN [HSDB]', 'PHENACETIN [INCI]', ""4'ETHOXYACETANILIDE"", 'ACET-PARA-PHENALIDE', 'p-Acetophenetidide (8CI)', 'PARA-ACETOPHENETIDIN', 'PHENACETIN [VANDF]', 'PHENACETINUM [HPUS]', 'WLN: 2OR DMV1', 'N-(4-ethoxyphenol)acetamide', 'PHENACETIN [WHO-DD]', 'SCHEMBL23280', 'BSPBio_000545', 'BSPBio_003048', 'KBioGR_001089', 'KBioSS_001262', 'N-(4-ethoxyphenyl)ethanamide', 'PARA-ETHOXY-ACETANILID', 'MLS001304971', 'MLS002153862', 'MLS002303055', 'CHEMBL16073', 'DivK1c_000580', 'P-A-C Compound (Salt/Mix)', 'SPECTRUM1500642', 'SPBio_001979', 'SPBio_002466', 'BPBio1_000601', 'GTPL7402', ""ACETANILIDE,4'-ETHOXY-"", 'P-PHENETIDINE, N-ACETYL', 'SCHEMBL20476396', 'HMS501M22', 'HY-B0476R', 'KBio1_000580', 'KBio2_001262', 'KBio2_003830', 'KBio2_006398', 'KBio3_002268', 'N02BE03', 'NINDS_000580', 'HMS1569L07', 'HMS1921M21', 'HMS2092E14', 'HMS2096L07', 'HMS2234P11', 'HMS3373I02', 'HMS3651N07', 'HMS3713L07', 'HMS3884H10', 'Pharmakon1600-01500642', 'BCP09084', 'HY-B0476', 'Phenacetin, >=98.0% (HPLC)', 'N-PARA-ETHOXYPHENYL-ACETAMIDE', 'Tox21_110347', 'Tox21_201926', 'Tox21_302895', 'BDBM50420191', 'CCG-39439', 'NSC757401', 'AKOS000370201', 'Phenacetin 1.0 mg/ml in Acetonitrile', 'Tox21_110347_1', 'DB03783', 'NSC-757401', 'IDI1_000580', 'Acetamide, N-(4-ethoxyphenyl)- (9CI)', 'NCGC00016281-01', 'NCGC00016281-02', 'NCGC00016281-03', 'NCGC00016281-04', 'NCGC00016281-05', 'NCGC00016281-07', 'NCGC00016281-08', 'NCGC00016281-11', 'NCGC00091376-01', 'NCGC00091376-02', 'NCGC00091376-03', 'NCGC00091376-04', 'NCGC00091376-05', 'NCGC00256345-01', 'NCGC00259475-01', '1ST10057', 'AC-28909', 'SBI-0051571.P002', 'Phenacetin, Vetec(TM) reagent grade, 98%', 'AB00052135', 'CS-0694917', 'NS00006373', 'P1669', 'S2577', 'SW196989-3', 'BIM-0051571.0001', 'C07591', 'D00569', 'D84419', 'EN300-178258', 'AB00052135_10', 'AB00052135_11', 'ACETIC ACID, AMIDE, N(4-ETHOXYPHENYL)-', 'A833774', 'AE-848/04969036', 'Q419175', 'Phenacetin (136 degrees C) Melting Point Standard', 'Phenacetin (p-Acetophenetidide), 1mg/ml in Methanol', 'SR-01000787183-2', 'SR-01000787183-3', 'BRD-K38323065-001-05-8', 'BRD-K38323065-001-09-0', 'Z27807932', 'Acetophenetidine Acetophenidin Acetylphenetidine Phenacetin', 'Phenacetin, United States Pharmacopeia (USP) Reference Standard', 'Phenacetin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12', 'N4E', 'Phenacetin melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'phenacetin', 'Phenacetin', '62-44-2']"	179.094629	1.20068	positive	mcedrug	pluskal_fda_drugs_5005_L19_id
IAIDUHCBNLFXEF-MNEFBYGVSA-N	IAIDUHCBNLFXEF	CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O	C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O	Zofenopril	['Zofenopril', '81872-10-8', 'Zofenoprilum', 'Zofenil', 'CHEMBL331378', 'DTXSID0046640', 'CHEBI:78539', '290ZY759PI', 'Zofenopril (INN)', '(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid', 'NCGC00167455-01', 'ZOFENOPRIL [INN]', 'Zofenoprilum [Latin]', 'DTXCID50153934', 'Zofenopril [INN:BAN]', '(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid', 'CAS-81872-10-8', 'UNII-290ZY759PI', 'zofenopril-calcium', 'Zofenil (TN)', 'SQ-26900', 'ZOFENOPRIL [MI]', 'ZOFENOPRIL [WHO-DD]', 'SCHEMBL37298', '1-[3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)proline', 'GTPL6462', 'Tox21_112459', 'BDBM50084629', 'Tox21_112459_1', 'CS-7911', 'DB13166', 'NCGC00167455-02', '(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylic acid', 'L-Proline, 1-(3-(benzoylthio)-2-methyl-1-oxopropyl)-4-(phenylthio)-, (1(R*),2alpha,4alpha)-', 'SO-26991', 'HY-108321', 'NS00068022', 'D08688', 'EN300-7481436', 'A840209', 'AR-270/43507827', 'Q218284', '(4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)-L-proline', '(2S,4S)-1-((S)-3-(Benzoylthio)-2-methylpropanoyl)-4-(phenylthio)pyrrolidine-2-carboxylic acid', '(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid', '(4S)-N-((S)-3-MERCAPTO-2-METHYLPROPIONYL)-4-(PHENYLTHIO)-R-PROLINE BENZOATE (ESTER)', '1-(3-Benzoylsulfanyl-2-methyl-propionyl)-4-phenylsulfanyl-pyrrolidine-2-carboxylic acid(zofenopril)', 'R-PROLINE, 1-(3-(BENZOYLTHIO)-2-METHYL-1-OXOPROPYL)-4-(PHENYLTHIO)-, (1(R*),2.ALPHA.,4.ALPHA.)-', 'ZOFENOPRIL CALCIUM', '81938-43-4', 'Zofenopril Calcium Salt', 'Zoprace', 'Zofenopril calcium [USAN]', 'SQ 26991', 'DTXSID1048625', 'CHEBI:82600', '81938-43-4 (calcium)', '88ZQ329PU2', 'calcium (2S,4S)-1-((S)-3-(benzoylthio)-2-methylpropanoyl)-4-(phenylthio)pyrrolidine-2-carboxylate', 'ZofenoprilCalcium', 'SQ-26991', 'Zofenopril (calcium)', 'Zofenopril calcium (USAN)', 'SQ26991', 'UNII-88ZQ329PU2', 'Bifril-d5', 'Zoprace (TN)', 'NCGC00182038-01', 'SCHEMBL641349', 'CHEMBL2105776', 'DTXCID8028551', 'ZOFENOPRIL CALCIUM [MART.]', 'ZOFENOPRIL CALCIUM [WHO-DD]', 'Tox21_112966', 'MFCD08704648', 'ZOFENOPRIL CALCIUM SALT [MI]', 'AKOS015840019', 'AKOS015967030', 'AC-4336', '(4S)-N-((S)-3-Mercapto-2-methylpropionyl)-4-(phenylthio)-L-proline benzoate (ester), calcium salt', 'AS-81847', 'SO 26991', 'CAS-81938-43-4', 'Zofenopril calcium, >98% (HPLC), powder', 'Z0041', 'D03767', 'A840224', 'Q-101025', 'Q27156118', '(4S)-N-((S)-3-MERCAPTO-2-METHYLPROPIONYL)-4-(PHENYLTHIO)-R-PROLINE BENZOATE (ESTER), CALCIUM SALT', '[1(S),4(S)]-1-(3-Mercapto-2-methyl-1-oxopropyl)-4-phenyl-thio-L-proline-S-benzoyl Ester Calcium Salt', 'calcium (2R,4R)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate', 'calcium bis[(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate]', 'calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate', 'L-Proline, 1-(3-(benzoylthio)-2-methyl-1-oxopropyl)-4-(phenylthio)-, calcium salt, (1(R*),2alpha,4alpha)-', 'R-PROLINE, 1-(3-(BENZOYLTHIO)-2-METHYL-1-OXOPROPYL)-4-(PHENYLTHIO)-, CALCIUM SALT, (1(R*),2.ALPHA.,4.ALPHA.)-', 'Zofenopril', 'Zofenopril (calcium)', '81938-43-4']	429.10685	3.879780000000002	both	mcedrug	pluskal_fda_drugs_5005_L20_id
ALOBUEHUHMBRLE-UHFFFAOYSA-N	ALOBUEHUHMBRLE	CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1	CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1	Ibutilide	['Ibutilide', '122647-31-8', 'Ibutilida', 'Ibutilidum', 'Ibutilidum [INN-Latin]', 'Ibutilida [INN-Spanish]', 'n-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide', 'Ibutilide (INN)', 'UNII-2436VX1U9B', '2436VX1U9B', 'CHEMBL533', 'N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide', 'CHEBI:5856', 'N-(4-(4-(ethyl(heptyl)amino)-1-hydroxybutyl)phenyl)methanesulfonamide', 'Ibutilide [INN:BAN]', 'IBUTILIDE [INN]', 'Ibutilidum (INN-Latin)', 'N-(4-(4-(ethylheptylamino)-1-hydroxybutyl)phenyl)methanesulfonamide', 'Ibutilida (INN-Spanish)', 'Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-', 'N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]methanesulfonamide', 'METHANESULFONAMIDE, N-(4-(4-(ETHYLHEPTYLAMINO)-1-HYDROXYBUTYL)PHENYL)-', '100632-81-3', 'Ibutilid', 'IBUTILIDE [MI]', 'IBUTILIDE [VANDF]', 'IBUTILIDE [WHO-DD]', '130350-52-6', 'GTPL7200', 'SCHEMBL3719856', 'HY-B0387A', 'C01BD05', 'DTXSID20861271', 'HMS3741K11', 'BDBM50131432', 'DB00308', 'NCGC00181771-02', 'CS-0103328', 'FT-0631106', 'NS00077936', 'C07753', 'D08060', 'EN300-708804', 'AB01568246_01', 'Q3791612', '[2-(3-METHYL-PYRAZOL-1-YL)-ETHYLSULFANYL]-ACETICACID', 'N-{4-[4-(Ethyl-heptyl-amino)-1-hydroxy-butyl]-phenyl}-methanesulfonamide', 'Ibutilide (fumarate)', '122647-32-9', 'Ibutilide', 'Ibutilide (fumarate)', '122647-32-9']	384.244664	3.7286800000000015	both	mcedrug	pluskal_fda_drugs_5005_L20_id
IEDVJHCEMCRBQM-UHFFFAOYSA-N	IEDVJHCEMCRBQM	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	trimethoprim	"['trimethoprim', '738-70-5', 'Proloprim', 'Trimpex', 'Trimetoprim', 'Monotrim', 'Monotrimin', 'Trimopan', 'Wellcoprim', '2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine', 'Bactramin', 'Monoprim', 'Syraprim', 'Triprim', 'Uretrim', '5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine', 'Trimethoprimum', 'Trimethoprime', 'Abaprim', 'Briscotrim', 'Novotrimel', 'Streptoplus', 'Sulfoxaprim', 'Trimethioprim', 'Trimetoprima', 'Urobactrim', 'Wellcoprin', 'Anitrim', 'Antrima', 'Antrimox', 'Bacidal', 'Bacticel', 'Bactoprim', 'Bencole', 'Bethaprim', 'Biosulten', 'Chemotrin', 'Colizole', 'Conprim', 'Cotrimel', 'Duocide', 'Esbesul', 'Espectrin', 'Euctrim', 'Exbesul', 'Fermagex', 'Fortrim', 'Ikaprim', 'Kombinax', 'Lagatrim', 'Lastrim', 'Metoprim', 'Pancidim', 'Protrin', 'Resprim', 'Salvatrim', 'Setprin', 'Sinotrim', 'Sugaprim', 'Sulfamar', 'Sulthrim', 'Sultrex', 'Trimexol', 'Trimezol', 'Trimono', 'Trisulcom', 'Trisulfam', 'Trisural', 'Utetrin', 'Velaten', 'Xeroprim', 'Zamboprim', 'Bacdan', 'Bacide', 'Bacin', 'Bacta', 'Deprim', 'Futin', 'Omstat', 'Purbal', 'Roubac', 'Roubal', 'Stopan', 'Toprim', 'Trisul', 'NSC-106568', 'Co-Trimoxizole', 'Lagatrim Forte', 'component of Bactrim', 'Septrin Forte', '5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine', 'Trimpex 200', 'NIH 204', 'Alcorim-F', 'Colizole DS', 'Septrin S', 'Septrin DS', 'Trimez-IFSA', 'U-Prin', 'BW 56-72', 'component of Septra', 'Dosulfin', 'Resprim Forte', 'Uro-D S', 'Tmp Smx', 'Infectotrimet', 'Trimethoprime [INN-French]', 'Trimethoprimum [INN-Latin]', 'Trimetoprima [INN-Spanish]', '2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-', 'Bacterial [Antibiotic]', 'CCRIS 2410', 'NSC 106568', 'WR 5949', 'CHEBI:45924', 'HSDB 6781', 'TCMDC-125538', 'BW-56-72', '5-(3,4,5-Trimethoxybenzyl)-2,4-diaminopyrimidine', 'EINECS 212-006-2', 'UNII-AN164J8Y0X', '5-[(3,4,5-Trimethoxyphenyl)methyl]-2,4-pyrimidinediamine', 'BRN 0625127', 'AN164J8Y0X', '2,4-Pyrimidinediamine, 5-((3,4,5-trimethoxyphenyl)methyl)-', '5-(3,4,5-Trimethoxybenzyl)-2,4-pyrimidinediamine', 'DTXSID3023712', 'AI3-52594', 'NIH-204', 'Pyrimidine, 2,4-diamino-5-(3,4,5-trimethoxybenzyl)-', 'CHEMBL22', 'Trimpex (TN)', 'MFCD00036761', 'NSC106568', 'Apo-Sulfatrim', 'BW 5672', 'MLS000079023', 'DTXCID803712', '5-((3,4,5-Trimethoxyphenyl)methyl)-2,4-pyrimidinediamine', '2,4-Pyrimidinediamine, 5-((3,4,5-trimethoxyphenyl)-methyl)-', '5-25-13-00429 (Beilstein Handbook Reference)', 'COTRIM COMPONENT TRIMETHOPRIM', 'SEPTRA COMPONENT TRIMETHOPRIM', 'BACTRIM COMPONENT TRIMETHOPRIM', 'Co-trimoxazole component trimethoprim', 'UROPLUS COMPONENT TRIMETHOPRIM', 'SULFATRIM COMPONENT TRIMETHOPRIM', 'SULMEPRIM COMPONENT TRIMETHOPRIM', 'BW-5672', 'TRIMETHOPRIM COMPONENT OF COTRIM', 'TRIMETHOPRIM COMPONENT OF SEPTRA', 'BACTRIM DS COMPONENT TRIMETHOPRIM', 'TRIMETHOPRIM COMPONENT OF BACTRIM', 'TRIMETHOPRIM COMPONENT OF UROPLUS', 'Bacterial (Antibiotic)', 'NCGC00016055-05', 'Trimethoprim [USAN:USP:INN:BAN:JAN]', 'Trimethopriom', 'Bactifor', 'CAS-738-70-5', 'Instalac', 'SMR000035999', 'Trimetoprim [DCIT]', 'Trimogal', 'COTRIM D.S. COMPONENT TRIMETHOPRIM', 'Lescot', 'Tiempe', 'TRIMETHOPRIM COMPONENT OF SULFATRIM', 'TRIMETHOPRIM COMPONENT OF SULMEPRIM', 'Trimetoprim [Polish]', 'TRIMETHOPRIM COMPONENT OF BACTRIM DS', 'SULFAMETHOPRIM COMPONENT TRIMETHOPRIM', 'Trimethoprim 100 microg/mL in Acetonitrile', 'TRIMETHOPRIM COMPONENT OF COTRIM D.S.', 'BACTRIM PEDIATRIC COMPONENT TRIMETHOPRIM', 'TRIMETHOPRIM COMPONENT OF SULFAMETHOPRIM', 'Trimethoprime (INN-French)', 'Trimethoprimum (INN-Latin)', 'Trimetoprima (INN-Spanish)', 'TRIMETHOPRIM COMPONENT OF BACTRIM PEDIATRIC', 'TRIMETHOPRIM (MART.)', 'TRIMETHOPRIM [MART.]', 'TRIMETHOPRIM (USP-RS)', 'TRIMETHOPRIM [USP-RS]', ""2,4-Diamino-5-(3',4',5'-trimethoxybenzyl)pyrimidine"", 'TRIMETHOPRIM (EP IMPURITY)', 'TRIMETHOPRIM [EP IMPURITY]', 'TRIMETHOPRIM (EP MONOGRAPH)', 'TRIMETHOPRIM [EP MONOGRAPH]', 'NIH 204 (VAN)', 'TRIMETHOPRIM (USP MONOGRAPH)', 'TRIMETHOPRIM [USP MONOGRAPH]', 'Proloprim (TN)', 'Trimethoprim (USAN:USP:INN:BAN:JAN)', 'Trimethoprim D3 (4-methoxy D3)', 'SR-01000075652', '5-(3, 4, 5-Trimethoxybenzyl)-2, 4-pyrimidinediamine', 'Trimethoprim (JAN/USP/INN)', '5-{[3,4,5-tris(methyloxy)phenyl]methyl}pyrimidine-2,4-diamine', 'B-Lock', 'KUC103659N', 'Trimethoprim,(S)', 'Prestwick_485', 'KSC-4-158', 'Trimethoprim (TMP)', 'Bactrim (Salt/Mix)', 'Spectrum_000167', 'Tocris-0650', '2w9h', '3fl9', '3n0h', '3s3v', '4km2', 'Trimethoprim D3 (4-methoxy D3) 100 microg/mL in Acetonitrile', 'Opera_ID_1760', 'Prestwick0_000208', 'Prestwick1_000208', 'Prestwick2_000208', 'Prestwick3_000208', 'Spectrum2_000937', 'Spectrum3_000643', 'Spectrum4_000372', 'Spectrum5_001559', 'Lopac-T-7883', 'TRIMETHOPRIM [MI]', 'TRIMETHOPRIM [INN]', 'TRIMETHOPRIM [JAN]', 'Epitope ID:119684', 'UPCMLD-DP132', 'T 7883', 'TRIMETHOPRIM [HSDB]', 'TRIMETHOPRIM [USAN]', 'TRIMETHOPRIM [VANDF]', 'Lopac0_001271', 'Oprea1_495058', 'SCHEMBL24506', 'BSPBio_000195', 'BSPBio_002245', 'KBioGR_000863', 'KBioSS_000647', 'MLS001201740', 'MLS002303068', 'MLS002548881', 'BIDD:GT0190', 'DivK1c_000589', 'SPECTRUM1500595', 'TRIMETHOPRIM [WHO-DD]', 'SPBio_000874', 'SPBio_002116', 'BPBio1_000215', 'UPCMLD-DP132:001', 'BDBM18069', 'GTPL10931', 'HMS501N11', 'KBio1_000589', 'KBio2_000647', 'KBio2_003215', 'KBio2_005783', 'KBio3_001465', 'J01EA01', 'TRIMETHOPRIM [GREEN BOOK]', 'Trimethoprim, >=98% (HPLC)', 'NINDS_000589', '2,4,5-trimethoxybenzyl)pyrimidine', 'HMS1568J17', 'HMS1921I03', 'HMS2090D14', 'HMS2092A10', 'HMS2095J17', 'HMS2230L06', 'HMS3259I11', 'HMS3263P04', 'HMS3371O18', 'HMS3652E03', 'HMS3712J17', 'Pharmakon1600-01500595', 'TRIMETHOPRIM [ORANGE BOOK]', 'Trimethoprim for system suitability', '2,4,5-trimethoxyphenzyl)pyrimidine', 'BCP12148', 'HY-B0510', 'Tox21_110291', 'Tox21_200157', 'Tox21_501271', 'CCG-40335', 'NSC752719', 'NSC757370', 's3129', 'TRIMETHOPRIMUM [WHO-IP LATIN]', 'AKOS001650069', 'Tox21_110291_1', 'AC-8427', 'DB00440', 'KS-1145', 'LP01271', 'NC00483', 'NSC-752719', 'NSC-757370', 'SDCCGSBI-0051237.P004', 'IDI1_000589', 'SMP2_000262', 'NCGC00016055-01', 'NCGC00016055-02', 'NCGC00016055-03', 'NCGC00016055-04', 'NCGC00016055-06', 'NCGC00016055-07', 'NCGC00016055-08', 'NCGC00016055-09', 'NCGC00016055-10', 'NCGC00016055-11', 'NCGC00016055-12', 'NCGC00016055-13', 'NCGC00016055-14', 'NCGC00016055-16', 'NCGC00016055-17', 'NCGC00016055-27', 'NCGC00024707-01', 'NCGC00024707-03', 'NCGC00024707-04', 'NCGC00024707-05', 'NCGC00024707-06', 'NCGC00024707-07', 'NCGC00024707-08', 'NCGC00257711-01', 'NCGC00261956-01', 'SY031734', 'Trimethoprim/sulfamethoxazole (commercial)', 'SBI-0051237.P003', '2, 5-[(3,4,5-trimethoxyphenyl)methyl]-', 'AB00052118', 'EU-0101271', 'NS00000211', 'SW196690-3', 'T2286', 'Trimethoprim 1000 microg/mL in Acetonitrile', 'C01965', 'D00145', 'EN300-118703', 'Trimethoprim, crystallized, >=99.0% (HPLC)', 'WLN: T6N CNJ BZ DZ E1R CO1 DO1 EO1', '5-(3,5-Trimethoxybenzyl)-2,4-diaminopyrimidine', 'AB00052118-30', 'AB00052118-32', 'AB00052118_33', 'AB00052118_34', 'Trimethoprim, VETRANAL(TM), analytical standard', 'Q422665', '2,4-diamino-5-(3,4,5-trimethoxybenzyl)-pyrimidine', 'Pyrimidine,4-diamino-5-(3,4,5-trimethoxybenzyl)-', 'SR-01000075652-1', 'SR-01000075652-3', 'SR-01000075652-6', 'W-104441', '5-(3,4,5-Trimethoxy-benzyl)-pyrimidine-2,4-diamine', '5-(3,4,5-Trimethoxybenzyl)-2,4-pyrimidinediamine #', 'BRD-K07208025-001-06-5', 'SR-01000075652-10', 'F0914-5266', 'Trimethoprim, certified reference material, TraceCERT(R)', 'Z1515385071', '5-(3,4,5-Trimethoxyphenyl)methyl)-2,4-pyrimidinediamine', '5-(3,4,5-TRIMETHYOXYBENZYL)-2,4-DIAMINOPYRIMIDINE', 'Trimethoprim, British Pharmacopoeia (BP) Reference Standard', 'Trimethoprim, European Pharmacopoeia (EP) Reference Standard', '5-((3,4,5-TRIMETHOXYPHENYL)-METHYL-2,4-PYRIMIDINEDIAMINE', 'Trimethoprim, United States Pharmacopeia (USP) Reference Standard', 'Trimethoprim for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Trimethoprim, Pharmaceutical Secondary Standard; Certified Reference Material', 'trimethoprim', 'Trimethoprim', '738-70-5']"	290.13789	-1.0002699999999984	positive	mcedrug	pluskal_fda_drugs_5005_L20_id
GOEMGAFJFRBGGG-UHFFFAOYSA-N	GOEMGAFJFRBGGG	CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1	CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1	acebutolol	"['acebutolol', '37517-30-9', 'Acetobutolol', 'dl-Acebutolol', 'Neptal', 'Acebutololo', 'Acebutololum', 'Sectral', '(+-)-Acebutolol', 'Acebrutololum', 'N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide', 'Acebutololum [INN-Latin]', 'Acebrutololum [INN-Latin]', ""5'-Butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone"", 'Acetobutolol [INN-Spanish]', 'CCRIS 9214', 'CHEBI:2379', 'RP 21823', 'EINECS 253-539-0', 'UNII-67P356D8GH', 'BRN 2162244', ""3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide"", 'C07AB04', '1-(2-Acetyl-4-n-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane', '67P356D8GH', 'N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide', ""3'-Acetyl-4'-(2-hydroxy-3-isopropylaminopropoxy)butyranilid"", ""3'-(Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide"", ""(+-)-3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide"", 'N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide', 'N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide', '(+-)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide', 'DTXSID2048539', 'N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide', 'Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, (+-)-', 'Monitan', '(-)-ACEBUTOLOL', 'N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide', 'Acebutololum (INN-Latin)', 'Acebrutololum (INN-Latin)', 'ACEBUTOLOL (MART.)', 'ACEBUTOLOL [MART.]', 'Acetobutolol (INN-Spanish)', '28197-63-9', 'Acebutolol [USAN:INN:BAN]', 'Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-', 'Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, (.+/-.)-', 'Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-,monohydrochloride,(+-)-', '(+/-)-acebutolol', 'Acebutolol (USAN/INN)', 'N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide', 'N-(3-acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butanamide', 'N-(3-acetyl-4-(2-hydroxy-3-(propan-2-ylamino)propoxy)phenyl)butanamide', 'Sectral (Salt/Mix)', 'Wesfalin (Salt/Mix)', 'Spectrum_000491', 'ACEBUTOLOL [MI]', 'ACEBUTOLOL [INN]', 'Prestwick0_000069', 'Prestwick1_000069', 'Prestwick2_000069', 'Prestwick3_000069', 'Spectrum2_001340', 'Spectrum3_000573', 'Spectrum4_000802', 'Spectrum5_001399', '(.+/-.)-Acebutolol', 'ACEBUTOLOL [USAN]', 'ACEBUTOLOL [VANDF]', 'CHEMBL642', 'Epitope ID:146105', 'SCHEMBL3772', 'ACEBUTOLOL [WHO-DD]', 'BSPBio_000257', 'BSPBio_001986', 'KBioGR_001283', 'KBioSS_000971', 'DivK1c_000612', 'SPBio_001499', 'SPBio_002178', 'BPBio1_000283', 'GTPL7107', 'IL 17803A (Salt/Mix)', 'Discontinued. See: A123800', 'DTXCID8028006', 'BDBM25755', 'KBio1_000612', 'KBio2_000971', 'KBio2_003539', 'KBio2_006107', 'KBio3_001486', 'NINDS_000612', 'MFCD00599435', 'AKOS015963037', 'AT39841', 'DB01193', 'DS-3129', 'IDI1_000612', 'NCGC00018215-02', 'HY-17497', 'SBI-0051584.P003', 'AB00053574', 'CS-0009240', 'NS00006043', 'C06803', 'D02338', 'AB00053574_13', 'AB00053574_14', 'EN300-7398930', 'A935714', 'L000998', 'Q418857', 'BRD-A29260609-003-05-4', 'BRD-A29260609-003-15-3', ""(.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(isopropylamino)propoxy]butyranilide"", 'N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)-propoxy)phenyl)butyramide', 'N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide #', ""(+/-)-3'-ACETYL-4'-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)BUTYRANILIDE"", ""(.+/-.)-3'-Acetyl-4'-[2-hydroxy-3-(1-methylethylamino)propoxy]butyranilide"", '(.+/-.)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)butanamide', 'N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanimidic acid', 'BUTANAMIDE, N-(3-ACETYL-4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)-, (+/-)-', 'Acebutolol (hydrochloride)', '34381-68-5', 'acebutolol', 'Acebutolol (hydrochloride)', '34381-68-5']"	336.204907	1.4677699999999996	both	mcedrug	pluskal_fda_drugs_5005_L20_id
NYMGNSNKLVNMIA-UHFFFAOYSA-N	NYMGNSNKLVNMIA	CC(C)NNC(=O)c1ccncc1	CC(C)NNC(=O)c1ccncc1	iproniazid	"['iproniazid', '54-92-2', ""N'-Isopropylisonicotinohydrazide"", 'Iprazid', 'Marsilid', 'Iproniazide', 'Euphozid', 'Rivivol', 'Marsalid', 'Yatrozide', '4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide', 'Ro 2-4572', ""N'-Isopropylisonicotinoylhydrazide"", '1-Isonicotinoyl-2-isopropylhydrazine', ""N'-isopropylpyridine-4-carbohydrazide"", 'Isonicotinic acid 2-isopropylhydrazide', ""N'-(propan-2-yl)pyridine-4-carbohydrazide"", 'P 887', 'D892HFI3XA', 'CHEMBL92401', 'CHEBI:5958', 'ISONICOTINIC ACID, 2-ISOPROPYLHYDRAZIDE', 'Iproniazid (INN)', 'MFCD00153819', 'IPRONIAZID [INN]', ""N'-(1-methylethyl)pyridine-4-carbohydrazide"", 'Iproniazyd [Polish]', 'N inverted exclamation mark -Isopropylisonicotinohydrazide', 'Iproniazida', 'Iproniazidum', 'Iproniazyd', 'Propilniazida', 'Iprazide', 'Ipronid', 'Iproniazide [INN-French]', 'Iproniazidum [INN-Latin]', 'Iproniazida [INN-Spanish]', 'NSC81850', 'CCRIS 9177', 'EINECS 200-218-8', 'UNII-D892HFI3XA', 'BRN 0142700', 'Iproniazid [INN:BAN:DCF]', 'Ipronin', ""Isonicotinic acid, N'-isopropyl hydrazide"", ""N'-propan-2-ylpyridine-4-carbohydrazide"", 'Spectrum_000268', 'IPRONIAZID [MI]', 'Prestwick0_000176', 'Prestwick1_000176', 'Prestwick2_000176', 'Prestwick3_000176', 'Spectrum2_000468', 'Spectrum3_000272', 'Spectrum4_000396', 'Spectrum5_001437', 'Lopac-I-7627', 'SCHEMBL4153', 'IPRONIAZID [WHO-DD]', 'Lopac0_000643', 'BSPBio_000071', 'BSPBio_001744', 'KBioGR_000951', 'KBioSS_000748', '4-22-00-00551 (Beilstein Handbook Reference)', 'DivK1c_000121', 'N-Isopropyl isonicotinhydrazide', 'SPBio_000576', 'SPBio_001992', 'BPBio1_000079', 'DTXSID5023168', 'BDBM29136', 'HY-B0886A', 'KBio1_000121', 'KBio2_000748', 'KBio2_003316', 'KBio2_005884', 'KBio3_001244', ""N'-isopropylisonicotino hydrazide"", 'NINDS_000121', 'HMS2090F08', 'HMS3886E05', ""N'-Isopropylisonicotinohydrazide #"", 's4856', 'AKOS006229272', 'CCG-204730', 'DB04818', 'DS-7371', ""Isonicotinic acid N'-isopropylhydrazide"", ""N'-isopropyl-pyridine-4-carbohydrazide"", 'SDCCGSBI-0050623.P004', 'IDI1_000121', ""Isonicotinic acid N'-isopropyl-hydrazide"", 'NCGC00015565-01', 'NCGC00015565-02', 'NCGC00015565-03', 'NCGC00015565-04', 'NCGC00015565-12', 'NCGC00162210-01', 'BI164580', 'CAS-305-33-9', 'P887', 'SY025980', 'SBI-0050623.P003', 'AB00053568', 'CS-0013623', 'FT-0768597', 'NS00008980', 'D02579', 'AB00053568-12', 'AB00053568_13', 'A870318', 'AN-068/14539031', 'Q421368', 'BRD-K88568253-011-03-3', 'BRD-K88568253-065-03-9', 'iproniazid', 'Iproniazid', '54-92-2']"	179.105862	0.6696899999999996	positive	mcedrug	pluskal_fda_drugs_5005_L20_id
HBNPJJILLOYFJU-VMPREFPWSA-N	HBNPJJILLOYFJU	COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C	COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C	Mibefradil	['Mibefradil', '116644-53-2', 'Mibefradil [INN:BAN]', 'Ro 40-5967', 'Mibefradil (INN)', 'Mibefradil HCl', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate', 'Mibefradil dihydrochloride hydrate', 'CHEMBL45816', 'CHEBI:6920', '27B90X776A', 'Acetic acid, methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester', 'MIBEFRADIL [INN]', '(1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate', 'Acetic acid, methoxy-, 2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, (1S-cis)-', 'MLS001056800', 'AC1L1TOE', 'SMR000326970', 'Lopac-M-5441', 'Ro 405967', 'Ro 40 5967', 'UNII-27B90X776A', '(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate', 'MIBEFRADIL [MI]', 'MIBEFRADIL [VANDF]', 'MIBEFRADIL [WHO-DD]', 'Lopac0_000748', 'SCHEMBL39551', '(1S-cis)-2-(2-((3-(1H-Benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl methoxyacetate', '2-(2-((3-(1H-Benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl methoxyacetate (1S-cis)-', 'MIBEFRADILDIHYDROCHLORIDE', 'GTPL2522', 'DTXSID1023318', 'BDBM78934', 'cid_16746591', 'Acetic acid, 2-methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenylester, hydrochloride (1:2)', 'BCP09875', 'ro40-5967', 'BDBM50117922', 'NSC760798', 'AKOS022185482', 'CCG-204833', 'CS-1218', 'DB01388', 'NSC-760798', 'SDCCGSBI-0050726.P002', 'NCGC00015683-01', 'NCGC00161420-01', 'NCGC00161420-03', 'NCGC00161420-04', 'NCGC00161420-12', '(1S,2S)-(2-((3-(2-benzimidazolyl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate', 'HY-15553', 'NS00001714', 'Ro-405967-001', 'C07222', 'D08217', 'Q6827783', 'BRD-K09549677-300-01-8', '(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(1-methylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl (methyloxy)acetate', '(1S,2S)-2-[2-{[3-(1H-benzimidazol-2-yl)propyl]-methylamino }ethyl]-6-fluoro- 1-isopropyl- 1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate', '(1S,2S)-2-[2-{[3-(1H-benzimidazol-2-yl)propyl]-methylamino}ethyl]-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate', '(1S,2S)-2-[2-{[3-(1H-benzimidazol-2-yl)propyl]methylamino}ethyl]-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoranyl-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyethanoate;hydrate;hydrochloride', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrate;hydrochloride', '2-{2-[3-(1H-benzoimidazol-2-yl)-propylamino]-ethyl}-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-naphthalen-2-yl ester(Mibefradil)Methoxy-acetic acid', '2-methoxyacetic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] ester;hydrate;hydrochloride', '2-methoxyacetic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester;hydrate;hydrochloride', 'Methoxy-acetic acid (1S,2S)-2-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-methyl-amino}-ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-naphthalen-2-yl ester', 'Methoxy-acetic acid 2-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-methyl-amino}-ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-naphthalen-2-yl ester', 'Mibefradil dihydrochloride', '116666-63-8', 'Posicor', 'MIBEFRADIL 2HCL', 'Mibefradil (dihydrochloride)', 'Mibefradil hydrochloride', 'Mibefradil dihydrochloride [USAN]', 'RO 40-5967/001', 'Mibefradil-dihydrochloride', '842TUP3PQ8', 'DTXSID8044204', 'NCGC00094089-01', 'Ro-40-5967/001', '(1S,2S)-(2-((3-(2-Benzimidazolyl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate, dihydrochloride', '(1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate dihydrochloride', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride', 'Acetic acid, methoxy-, 2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, dihydrochloride, (1S-cis)-', 'DTXCID6024204', 'Mibefradil dihydrochloride (USAN)', '(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate dihydrochloride', 'CAS-116666-63-8', 'Acetic acid, 2-methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, hydrochloride (1:2)', 'UNII-842TUP3PQ8', '(1S,2S)-[2-[[3-(2-Benzimidazolyl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate, dihydrochloride', 'Posicor (TN)', 'Cerate 50', 'SCHEMBL120810', 'Ro 40-5967 dihydrochloride', 'CHEMBL1534525', 'MTJLQTFHJIHXIX-GDUXWEAWSA-N', 'BCP15607', 'EX-A2252', 'Mibefradil Dihydrochloride (>90%)', 'Tox21_111244', 'Tox21_500748', 'FD5011', 'HY-15553A', 'MFCD00881804', 'AKOS017343957', 'Tox21_111244_1', 'CCG-222052', 'CS-1189', 'LP00748', 'MIBEFRADIL DIHYDROCHLORIDE [MI]', 'MIBEFRADIL HYDROCHLORIDE [MART.]', 'MIBEFRADIL HYDROCHLORIDE [WHO-DD]', 'NCGC00161420-06', 'NCGC00261433-01', 'Ro-40-5967', 'AC-35842', 'AS-75317', 'MIBEFRADIL DIHYDROCHLORIDE [VANDF]', 'Mibefradil dihydrochloride; Ro 40-5967', 'EU-0100748', 'D05024', 'M 5441', 'SR-01000075997', 'J-003469', 'SR-01000075997-1', 'Q27269476', 'Ro 40-5967 (dihydrochloride)Ro 40-5967 (dihydrochloride)', '(1S,2S)-2-[2-[[3-(1H-Benzimidazol-2yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl methoxyacetoacetate dihydrochloride', '[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate dihydrochloride', '[(1S,2S)-2-[2-[3-(1H-Benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate dihydrochloride', 'Ro 40-5967; (1S,2S)-2-[2[[3-(2-benzimidazolylpropyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate dihydrochloride', 'Mibefradil', 'Mibefradil (dihydrochloride)', '116666-63-8']	495.28972	4.678350000000004	both	mcedrug	pluskal_fda_drugs_5005_L20_id
SYTBZMRGLBWNTM-UHFFFAOYSA-N	SYTBZMRGLBWNTM	CC(C(=O)O)c1cc(F)c(-c2ccccc2)cc1	CC(C(=O)O)c1cc(F)c(-c2ccccc2)cc1	flurbiprofen	"['flurbiprofen', '5104-49-4', 'Ansaid', 'Froben', 'Antadys', '2-(2-fluorobiphenyl-4-yl)propanoic acid', '2-(3-fluoro-4-phenylphenyl)propanoic acid', 'Flubiprofen', '3-Fluoro-4-phenylhydratropic acid', 'Cebutid', 'Flurofen', 'Flurbiprofene', 'Flurbiprofeno', 'Flurbiprofenum', 'Ocufen', 'Flurbiprofene [INN-French]', 'Flurbiprofenum [INN-Latin]', 'Flurbiprofeno [INN-Spanish]', 'C15H13FO2', 'FP 70', 'BTS 18322', 'BTS-18322', 'U-27182', ""2-Fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid"", '(+-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid', 'CCRIS 3708', '51543-38-5', 'U 27182', '2-(2-Fluorobiphenyl-4-yl)propionic Acid', 'UNII-5GRO578KLP', 'EINECS 225-827-6', '5GRO578KLP', 'MFCD00079303', 'Stayban', 'Zepolas', 'Adfeed', ""2-(2-FLUORO-[1,1'-BIPHENYL]-4-YL)PROPANOIC ACID"", 'BTS 18,322', 'NSC-757037', '(+-)-2-(2-Fluoro-4-biphenylyl)propionic acid', 'CHEBI:5130', 'DTXSID0037231', 'CHEMBL563', '(+/-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid', 'U-27,182', '2-(2-Fluoro-4-biphenylyl)propionic acid', 'MLS000040873', 'Fluriproben', 'DTXCID8017231', 'Flugalin', '4-Biphenylacetic acid, 2-fluoro-alpha-methyl-', '2-Fluoro-alpha-methyl-4-biphenylacetic acid', 'NSC685701', 'NSC 757037', 'Flurbiprofen [USAN:USP:INN:BAN:JAN]', 'Ocuflur', 'SMR000042823', ""(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-, (+-)-"", 'Flurbiprofene (INN-French)', 'Flurbiprofenum (INN-Latin)', 'Flurbiprofeno (INN-Spanish)', 'FLURBIPROFEN (MART.)', 'FLURBIPROFEN [MART.]', ""2-fluoro--methyl-(1,1'-biphenyl)-4-acetic acid"", 'FLURBIPROFEN (USP-RS)', 'FLURBIPROFEN [USP-RS]', ""2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid"", '(+/-)-2-(2-FLUORO-4-BIPHENYLYL)PROPIONIC ACID', 'Anmetarin', 'Yakuban', 'dl-Flurbiprofen', 'FLURBIPROFEN (EP MONOGRAPH)', 'FLURBIPROFEN [EP MONOGRAPH]', ""[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-a-methyl-, (A+/-)-"", 'FLURBIPROFEN (USP MONOGRAPH)', 'FLURBIPROFEN [USP MONOGRAPH]', ""(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-, (+/-)-"", 'Flurbiprofen (Ansaid)', 'Flurbiprofen (USAN:USP:INN:BAN:JAN)', 'Ansaid (TN)', 'SR-01000003043', 'FLP', '(R)-Flurbiprofen;MPC7869', ""2-(2-fluoro-(1,1'-biphenyl-4-yl))propanoic acid"", 'MPC7869', 'U 27,182', 'Flurbiprofen; (2RS)-2-(2-Fluorobiphenyl-4-yl)propanoic acid', 'Flurbiprofen O', ""(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-"", 'MKS-11', 'rac-Flurbiprofen', 'Flurbiprofen,(S)', 'NCGC00016654-01', '(+-)Flurbiprofen', 'CAS-5104-49-4', 'EINECS 257-262-6', 'L-790,330', 'Ocufen (Salt/Mix)', ""[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-?-methyl-"", ""(1)-2-Fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid"", 'Flurbiprofen (NSAID)', 'Spectrum_001096', 'Opera_ID_777', 'Prestwick0_000917', 'Prestwick1_000917', 'Prestwick2_000917', 'Prestwick3_000917', 'Spectrum2_001025', 'Spectrum3_000435', 'Spectrum4_000558', 'Spectrum5_000720', 'FLURBIPROFEN [MI]', '2-(3-fluoro-4-phenyl-phenyl)propanoic acid', 'F0371', '(.+/-.)-Flurbiprofen', ""2-Fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid"", 'FLURBIPROFEN [INN]', 'FLURBIPROFEN [JAN]', 'Antiphlamine Pain Relieving', 'FLURBIPROFEN [USAN]', 'SCHEMBL2248', 'FLURBIPROFEN [VANDF]', '4-Biphenylacetic acid, 2-fluoro-.alpha.-methyl-', 'BSPBio_000794', 'BSPBio_002050', 'KBioGR_001255', 'KBioSS_001576', 'MLS000028441', 'MLS000758198', 'MLS001201729', 'MLS001401361', 'MLS006011431', 'MLS006011931', 'DivK1c_000804', 'FLURBIPROFEN [WHO-DD]', 'SPECTRUM1500308', 'SPBio_001209', 'SPBio_002983', 'BPBio1_000874', 'GTPL4194', 'SCHEMBL10029029', 'Flurbiprofen (JP17/USP/INN)', 'HMS502I06', 'KBio1_000804', 'KBio2_001576', 'KBio2_004144', 'KBio2_006712', 'KBio3_001270', 'SYTBZMRGLBWNTM-UHFFFAOYSA-', ""[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-.alpha.-methyl-"", 'M01AE09', 'M02AA19', 'R02AX01', 'S01BC04', 'NINDS_000804', 'FLURBIPROFEN [ORANGE BOOK]', 'HMS1570H16', 'HMS1920O20', 'HMS2051A05', 'HMS2090I06', 'HMS2091F21', 'HMS2097H16', 'HMS2232I08', 'HMS3259I12', 'HMS3268E10', 'HMS3370N14', 'HMS3371I05', 'HMS3393A05', 'HMS3414N17', 'HMS3649K11', 'HMS3655G19', 'HMS3678N15', 'HMS3714H16', 'Pharmakon1600-01500308', ""2-FLUORO-[1,1'-BIPHENYL]-4-(ALPHA-METHYL)ACETIC ACID"", 'BCP09086', 'BCP13426', 'Tox21_110547', 'Tox21_302353', 'BDBM50074922', 'CCG-40243', 'Flurbiprofen - CAS 5104-49-4', 'HB3049', 'NSC755404', 'NSC757037', 'Flurbiprofen, cyclooxygenase inhibitor', 'AKOS004119934', 'AKOS016340701', 'AC-8106', 'CCG-100759', 'DB00712', 'KS-5035', 'NC00009', 'NC00563', 'NSC-685701', 'NSC-755404', '2(2-Fluoro-4-biphenylyl)propionic acid', 'IDI1_000804', 'NCGC00018157-03', 'NCGC00018157-04', 'NCGC00018157-05', 'NCGC00018157-08', 'NCGC00018157-11', 'NCGC00018157-13', 'NCGC00025287-03', 'NCGC00025287-04', 'NCGC00255457-01', 'HY-10582', 'NCI60_030812', '2 -(2-fluoro-4-biphenylyl)propionic acid', '2-(2-fluoro-4-biphenylyl)-propionic acid', '2-(2-fluoro-biphenyl-4-yl)propionic acid', 'SBI-0051387.P003', '2-(2-fluoro-biphenyl-4-yl)-propionic acid', 'AB00051999', 'FT-0603668', 'FT-0660285', 'FT-0668760', 'FT-0771103', 'NS00003058', 'alpha-methyl-2-fluoro-4-biphenylylacetic acid', '(RS)-2-(2-fluorobiphenyl-4-yl)propionic acid', '2-Fluoro-.alpha.-methyl-4-biphenylacetic acid', 'BIM-0051387.0001', 'C07013', 'D00330', 'AB00051999-17', 'AB00051999_18', 'EN300-7479231', '(2RS)-2-(2-Fluorobiphenyl-4-yl)propanoic  acid', ""2-(2-Fluoro-1,1'-biphenyl-4-yl)propanoic acid"", ""2-(2-Fluoro[1,1'-biphenyl]-4-yl)propanoic acid"", 'AO-295/42284050', 'Q419890', '(.+/-.)-2-(2-Fluoro-4-biphenylyl)propionic acid', '(r/s)-2-fluoro-alpha-methyl-4-biphenylacetic acid', ""2-Fluoro-?-methyl-[1,1'-biphenyl]-4-acetic acid"", 'Flurbiprofen, Antibiotic for Culture Media Use Only', 'Q-201129', 'SR-01000003043-2', 'SR-01000003043-5', 'SR-01000003043-6', '(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylaceticacid', ""2-(2-fluoro-[1,1''-biphenyl-4-yl])propanoic acid"", ""2-(2-Fluoro[1,1'-biphenyl]-4-yl)propanoic acid #"", 'BRD-A86044036-001-05-9', 'SR-01000003043-14', '(.+/-.)-2-Fluoro-.alpha.-methyl-4-biphenylacetic acid', ""2-Fluoro-.alpha.-methyl(1,1'-biphenyl)-4-acetic acid"", ""2-fluoro-alpha-methyl-(1,1''-biphenyl)-4-acetic acid"", ""2-Fluoro-alpha-methyl-[1,1'-biphenyl]-4-a cetic acid"", 'Z2216885233', '(+/-)-2-FLUORO-.ALPHA.-METHYL-4-BIPHENYLACETIC ACID', 'Flurbiprofen, European Pharmacopoeia (EP) Reference Standard', 'Flurbiprofen, United States Pharmacopeia (USP) Reference Standard', ""[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-.alpha.-methyl-, (.+/-.)-"", ""(1,1'-BIPHENYL)-4-ACETIC ACID, 2-FLUORO-.ALPHA.-METHYL-, (+/-)-"", 'Flurbiprofen, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)', 'flurbiprofen', 'Flurbiprofen', '5104-49-4']"	244.089958	3.2460700000000013	missing	mcedrug	pluskal_fda_drugs_5005_L20_id
NRUKOCRGYNPUPR-QBPJDGROSA-N	NRUKOCRGYNPUPR	COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	teniposide	"['teniposide', '29767-20-2', 'Vumon', 'Vehem', 'VM-26', 'VM26', 'NSC 122819', 'NSC-122819', 'Teniposidum', 'Teniposido', 'Teniposide (Vumon)', 'Teniposidum [INN-Latin]', 'Teniposido [INN-Spanish]', 'VM 26', ""4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-2-thenylidene-beta-D-glucopyranoside)"", '957E6438QA', 'HSDB 6546', '5-[[(6R)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one', 'Vee M-26', ""4'-Demethylepipodophyllotoxin 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside)"", ""Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside)"", 'Teniposide [USAN]', 'NSC122819', ""(5R,5aR,8aR,9S)-9-(((2R,4aR,6R,7R,8R,8aS)-7,8-Dihydroxy-2-(thiophen-2-yl)hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one"", 'CCRIS 2058', 'EINECS 249-831-2', 'DTXSID8023638', ""4'-Dimethyl-9-(4,6-O-2-thenyid)-epipodophyllotoxin"", 'Epidophyllotoxin', 'Teniposide [USAN:INN:BAN]', ""4'-Demethylepipodophyllotoxin-beta-D-thenylidine glucoside"", 'MFCD00866516', ""4'-Demethyl-epipodophyllotoxin-beta-D-thenylidene-glucoside"", 'UNII-957E6438QA', '(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one', 'Teniposide- Bio-X', ""Epipodophyllotoxin-beta-D-thenylidene-glucoside, 4'-demethyl-"", 'TENIPOSIDE [MI]', 'TENIPOSIDE [INN]', 'TENIPOSIDE [HSDB]', 'TENIPOSIDE [IARC]', 'TENIPOSIDE [VANDF]', 'SCHEMBL3908', 'TENIPOSIDE [MART.]', ""4'-Demethyl 1-O-(4,6-O,O-(2-thenylidene)-beta-D-glucopyranosyl)epipodophyllotoxin"", 'TENIPOSIDE [USP-RS]', 'TENIPOSIDE [WHO-DD]', ""(5R-(5alpha,5abeta,8aalpha,9beta(R*)))-5,8,8a,9-Tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-((4-6-O-(2-thienylmethylene)-beta-D-glucopyranosyl)oxy)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one"", 'CHEMBL452231', 'GTPL6843', 'TENIPOSIDE [ORANGE BOOK]', ""4'-DEMETHYLEPIPODOPHYLLOTOXIN 9-(4,6-O-(R)-2-THENYLIDENE-.BETA.-D-GLUCOPYRANOSIDE)"", 'TENIPOSIDE [USP MONOGRAPH]', 'BDBM50248198', 'NSC758255', 's1787', 'AKOS015896073', 'CCG-270335', 'CS-1366', 'DB00444', 'KS-5147', 'NSC-758255', 'BT164452', ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-((4,6-O-((R)-2-thienylmethylene)-beta-D-glucopyranosyl)oxy)-, (5R,5aR,8aR,9S)-"", ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-((4,6-O-(2-thienylmethylene)-beta-D-glucopyranosyl)-oxy)-, (5R-(5alpha,5abeta,8aalpha,9beta(R*)))-"", 'HY-13761', 'NS00069819', 'AB01274729-01', 'AB01274729_02', 'EN300-7481406', 'Q417555', '-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside', '(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one', '(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one', ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-9-((4,6-O-(2-THIENYLMETHYLENE)-.BETA.-D-GLUCOPYRANOSYL)-OXY)-, (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.,9.BETA.(R*)))"", ""Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-[(R)-2-thienylmethylene]-.beta.-D-glucopyranosyl]oxy]-, (5R,5aR,8aR,9S)-"", 'teniposide', 'Teniposide', '29767-20-2']"	656.156362	0.2220100000000003	both	mcedrug	pluskal_fda_drugs_5005_L20_id
AVSXSVCZWQODGV-DPAQBDIFSA-N	AVSXSVCZWQODGV	CC(C)=CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	DESMOSTEROL	['DESMOSTEROL', '313-04-2', '24-Dehydrocholesterol', 'desmesterol', 'Cholesta-5,24-dien-3beta-ol', 'cholest-5,24-dien-3beta-ol', 'CHEBI:17737', 'C27H44O', '5,24-Cholestadien-3beta-ol', '3beta-cholesta-5,24-dien-3-ol', 'ANP93865R8', 'Cholesta-5,24-dien-3-ol, (3.beta.)-', '(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'Cholesta-5,24-dien-3-ol', 'NSC 226126', 'UNII-ANP93865R8', 'NSC-226126', 'MHQ', 'EINECS 206-236-2', 'Cholesta-5,24-dien-3-ol, (3beta)-', 'DESMOSTEROL [MI]', 'Cholesta-5,24-dien-3b-ol', 'SCHEMBL156561', 'Desmosterol, >=84% (GC)', 'CHEMBL455876', 'GTPL2748', 'Cholesta-5,24-dien-3-beta-ol', 'DTXSID10878676', 'Delta5,24-cholestadien-3-beta-ol', 'BDBM50280402', 'LMST01010016', 'AKOS025146947', 'HY-113224', 'CS-0059348', 'NS00005490', '(3.BETA.)-CHOLESTA-5,24-DIEN-3-OL', 'C01802', 'F87896', 'J-018374', 'Q3024529', '(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylhept-5-en-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'DESMOSTEROL', 'Desmosterol', '313-04-2']	384.339216	7.308800000000009	missing	mcedrug	pluskal_fda_drugs_5005_L21_id
XYLJNLCSTIOKRM-UHFFFAOYSA-N	XYLJNLCSTIOKRM	Brc1c(NC2=NCCN2)ccc2nccnc12	Brc1c(NC2=NCCN2)ccc2nccnc12	brimonidine	['brimonidine', '59803-98-4', 'Bromoxidine', 'UK 14,304', '5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine', '5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine', 'brimonidinum', '5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline', '5-bromo-6-(imidazolin-2-ylamino)quinoxaline', 'UK-14304', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-', 'AGN 190342', 'brimonidina', 'E6GNX3HHTE', 'UNII-E6GNX3HHTE', 'UK 14304', 'AGN-190342', 'NSC-318825', 'BRN 0751629', 'CHEBI:3175', 'MLS000069370', 'AGN-190342 FREE BASE', 'LK 14304-18', 'UK-1430418 FREE BASE', 'MFCD00153878', 'CHEMBL844', 'SMR000058355', 'DTXSID3045221', 'Brimonidine (INN)', 'NSC 318825', 'NCGC00016069-09', 'UK14,304', 'UK 14304;AGN190342', 'BRIMONIDINE [INN]', 'UK 14304 (tartrate);AGN190342 (tartrate)', '5-Bromo-N-(2-imidazolin-2-yl)-6-quinoxalinamine', 'DTXCID1025221', 'Brimonidine [INN:BAN]', '[3H]brimonidine', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, (S-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'CAS-59803-98-4', 'SR-01000000023', 'Brimodine', '5-bromo-6-(imidazolidinylideneamino)quinoxaline', 'AGN190342', 'UK14304', 'Tocris-0425', '[3H]-UK14304', 'Opera_ID_612', 'Lopac-U-104', 'BRIMONIDINE [MI]', 'BRIMONIDINE [VANDF]', 'cid_2435', 'Lopac0_001216', 'SCHEMBL24670', 'BRIMONIDINE [WHO-DD]', 'GTPL520', 'MLS001076349', 'BIDD:GT0649', 'GTPL5386', 'BDBM34572', 'D11AX21', 'S01EA05', 'XYLJNLCSTIOKRM-UHFFFAOYSA-N', 'HMS3259P09', 'HMS3263D14', 'HMS3266O03', 'HMS3411K05', 'HMS3675K05', 'HMS3887K07', 'AMY22318', 'BCP12632', 'EX-A5415', 'HY-B0659', 'Tox21_110299', 'Tox21_501216', 'AC-162', 'NSC318825', 'PDSP1_000640', 'PDSP2_000635', 's9508', 'AKOS005267239', 'Brimonidine;AGN190342;UK14304', 'Tox21_110299_1', 'CCG-205290', 'DB00484', 'GS-3236', 'LP01216', 'NC00638', 'SDCCGSBI-0051183.P002', 'MRF-0000657', 'NCGC00016069-01', 'NCGC00016069-02', 'NCGC00016069-03', 'NCGC00016069-04', 'NCGC00016069-05', 'NCGC00016069-06', 'NCGC00016069-07', 'NCGC00016069-08', 'NCGC00016069-10', 'NCGC00016069-11', 'NCGC00016069-12', 'NCGC00016069-13', 'NCGC00016069-24', 'NCGC00023468-02', 'NCGC00023468-04', 'NCGC00023468-05', 'NCGC00023468-06', 'NCGC00023468-07', 'NCGC00261901-01', 'SY053060', 'Brimonidine 100 microg/mL in Acetonitrile', 'B4132', 'EU-0101216', 'FT-0630717', 'FT-0650586', 'NS00006954', 'EN300-50880', 'UK 14304-18', 'C07886', 'C75796', 'D07540', '5-bromo-6-(2-imidazolidinylidenamino)quinoxaline', '5-bromo-6-(2-imidazolin-2-ylamino) quinoxaline', '5-Bromo-6-(2-imidazolin-2-ylamino)-quinoxaline', '6-Quinoxalinamine,5-dihydro-1H-imidazol-2-yl)-', 'A832477', 'L000615', 'Q577377', 'SR-01000000023-2', 'SR-01000000023-4', 'BRD-K68264559-001-10-0', '5-Bromo-N-(4,5-dihydro-2-imidazolyl)quinoxalin-6-amine', 'Z608061562', '(5-Bromo-quinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine', '5-bromanyl-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine', '5-BROMO-6-(2-IMIDAZOLIN-2-YLAMINO)QUINOXALINE D-TARTRATE (1:1).', '6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)- (9CI)', 'Brimonidine (tartrate)', '70359-46-5', 'brimonidine', 'Brimonidine (tartrate)', '70359-46-5']	291.011957	0.95437	positive	mcedrug	pluskal_fda_drugs_5005_L21_id
FWCVZAQENIZVMY-UHFFFAOYSA-N	FWCVZAQENIZVMY	CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1	CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1	Voxelotor	['Voxelotor', '1446321-46-5', 'Oxbryta', 'GBT440', 'GBT 440', 'GBT-440', 'GTX-011', '2-hydroxy-6-((2-(1-isopropyl-1H-pyrazol-5-yl)pyridin-3-yl)methoxy)benzaldehyde', 'Hemoglobin Modulators-1', 'Voxelotor [USAN]', '3ZO554A4Q8', 'GBT-440(Voxelotor)', 'UNII-3ZO554A4Q8', 'CHEMBL4101807', 'C19H19N3O3', 'Voxelotor (USAN)', '2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]benzaldehyde', '2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde', '2-hydroxy-6-((2-(1-isopropyl-1H-pyrazol-5-yl)-3-pyridinyl)methoxy)benzaldehyde', 'Benzaldehyde, 2-hydroxy-6-((2-(1-(1-methylethyl)-1H-pyrazol-5-yl)-3-pyridinyl)methoxy)-', '2-HYDROXY-6-((2-(1-ISOPROPYL-1H-PYRAZOL-5-YL)PYRIDIN-3-YL)METHOXY) BENZALDEHYDE', 'compound 36 (PMID: 28337324)', 'compound 36 [PMID: 28337324]', 'Voxelotorum', '2-hydroxy-6-((2-(1-(propan-2-yl)-1H-pyrazol-5-yl)pyridin-3-yl)methoxy)benzaldehyde', 'Oxbryta (TN)', 'VOXELOTOR [INN]', 'VOXELOTOR [MI]', 'VOXELOTOR [WHO-DD]', 'GTX011', 'VOXELOTOR [ORANGE BOOK]', 'SCHEMBL15065529', 'GTPL10559', 'GTX 011', 'Voxelotor(GBT440, GTx011)', 'FWCVZAQENIZVMY-UHFFFAOYSA-N', 'DTXSID801027954', 'BCP20182', 'EX-A2980', 'BDBM50235297', 'AKOS030526545', 'CCG-267884', 'CS-5317', 'DB14975', 'SB19656', 'AC-36867', 'AS-57911', 'HY-18681', 'FT-0702904', 'S8540', 'D11330', 'EN300-21636492', 'GBT-440;GBT440;Voxelotor;GTx-011;GTx011;GTx 011', '2-HYDROXY-6-{[2-(2-ISOPROPYLPYRAZOL-3-YL)PYRIDIN-3-YL]METHOXY}BENZALDEHYDE', 'Voxelotor', 'Voxelotor', '1446321-46-5']	337.142641	2.2088400000000004	positive	mcedrug	pluskal_fda_drugs_5005_L21_id
VKHAHZOOUSRJNA-GCNJZUOMSA-N	VKHAHZOOUSRJNA	CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C	mifepristone	"['mifepristone', '84371-65-3', 'Mifegyne', 'Mifeprex', 'RU-486', 'Korlym', 'RU486', 'RU 486', 'RU 38486', 'Mifepriston', 'Corlux', 'RU-38486', 'Mifepristona', 'Mifepristonum', 'Mifepristonum [Latin]', 'C29H35NO2', 'HSDB 6841', 'UNII-320T6RNW1F', 'BRN 5779404', '320T6RNW1F', 'CCRIS 9332', 'DTXSID5023322', 'RU 486-6', 'CHEBI:50692', 'Mifepristone (Standard)', '(11beta,17beta)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one', 'NSC-759862', 'MLS000069785', 'DTXCID303322', 'VGX-410C', 'VGX-410', '11beta-(4-(Dimethylamino)phenyl)-17-hydroxy-21-methyl-19-nor-17alpha-pregna-4,9-dien-20-m-3-on', '11beta-(4-(Dimethylamino)phenyl)-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-on', '11beta-(4-(N,N-Dimethylamino)phenyl)-17alpha-(prop-1-ynyl)-delta4,9-estradiene-17beta-ol-3-one', '17-beta-Hydroxy-11-beta-(4-dimethylaminophenyl-1)-17-alpha-(prop-1-ynyl)oestra-4,9-dien-3-one', 'NSC 759862', '(8S,11R,13S,14S,17S)-11-(4-(dimethylamino)phenyl)-17-hydroxy-13-methyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'Mifepristonum (Latin)', 'NCGC00025179-05', 'SMR000058481', 'Mifepristona [Spanish]', 'C-1073', '11beta-(p-(Dimethylamino)phenyl)-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one', 'MIFEPRISTONE (MART.)', 'MIFEPRISTONE [MART.]', '(11beta,17beta)-11-(4-(Dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one', '(8S,11R,13S,14S,17S)-11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one', '11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE', 'Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-, (11-beta,17-beta)-', 'MIFEPRISTONE (USP-RS)', 'MIFEPRISTONE [USP-RS]', '(11beta,17beta)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-prop-1-yn-1-ylestra-4,9-dien-3-one', 'RU486 (tetramethyl-rhodamine conjugated)', 'Mifepristone [USAN:INN:BAN]', 'SR-01000076011', 'R 38486', 'Pictovir', 'NSC652104', '1nhz', 'Mifeprex (TN)', 'Pictovir (TM)', '(11beta,17beta)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one', '11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA(A)PHENANTHREN-3-ONE', 'Prestwick_570', 'CAS-84371-65-3', 'Korlym (TN)', '2w8y', 'Mifepristone (Mifeprex)', 'Opera_ID_562', 'Mifepristone, >=98%', 'Prestwick0_000299', 'Prestwick1_000299', 'Prestwick2_000299', 'Prestwick3_000299', 'Spectrum5_002045', 'MIFEPRISTONE [MI]', 'MIFEPRISTONE [INN]', 'MIFEPRISTONE [JAN]', 'MIFEPRISTONE [HSDB]', 'MIFEPRISTONE [USAN]', 'MIFEPRISTONE [VANDF]', 'BIDD:PXR0123', 'Lopac0_000801', 'SCHEMBL16087', 'BSPBio_000238', 'Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-, (11beta,17beta)-', 'MLS001074115', 'MLS001424271', 'MIFEPRISTONE [WHO-DD]', 'SPBio_002457', 'RU-486; MIFEPRISTONE', 'BPBio1_000262', 'CHEMBL438575', 'GTPL2805', 'Mifepristone (JAN/USAN/INN)', 'CHEMBL1276308', 'BDBM18627', 'G03XB01', 'HMS1568L20', 'HMS2052L05', 'HMS2090L22', 'HMS2095L20', 'HMS2230P21', 'HMS3262B03', 'HMS3412D17', 'HMS3649J08', 'HMS3676D17', 'HMS3712L20', 'HMS3884D12', 'MIFEPRISTONE [ORANGE BOOK]', 'BCP02145', 'Tox21_110952', 'Tox21_301841', 'Tox21_500801', 'BDBM50072024', 'HB2783', 'HSCI1_000369', 'HY-13683R', 'MFCD00867226', 's2606', 'VX-410', 'AKOS015895416', 'Tox21_110952_1', 'CCG-101164', 'CI-1073', 'CS-1435', 'DB00834', 'LP00801', 'NC00414', 'SDCCGSBI-0050778.P002', 'Mifepristone 1.0 mg/ml in Acetonitrile', 'NCGC00025179-06', 'NCGC00025179-07', 'NCGC00025179-08', 'NCGC00025179-09', 'NCGC00025179-12', 'NCGC00025179-13', 'NCGC00025179-23', 'NCGC00179632-01', 'NCGC00255152-01', 'NCGC00261486-01', '(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one', 'AS-13938', 'CPD000058481', 'HY-13683', 'RU486;C-1073', 'CS-0694789', 'EU-0100801', 'C07652', 'D00585', 'EN300-117256', 'M 8046', 'A840767', 'Q411240', 'SR-01000721888', 'Q-201405', 'SR-01000076011-1', 'SR-01000076011-3', 'SR-01000076011-5', 'SR-01000076011-9', 'SR-01000721888-4', 'BRD-K37270826-001-04-5', 'BRD-K37270826-001-31-8', 'Z1501480424', 'Mifepristone, United States Pharmacopeia (USP) Reference Standard', '(11?,17?)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one', '11-((4-dimethylamino) phenyl)-17-Hydroxy-17-(1-propynyl) Estra-4,9-dien-3-one', '11.beta.-[4-(Dimethylamino)phenyl]-17.beta.-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one', '11beta-(4-(Dimethylamino)phenyl)-17beta-hydroxy-17-(prop-1-yn-1-yl)estra-4,9-dien-3-one', '11beta-(4-Dimethyl-amino)-phenyl-17beta-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one', '11beta-(4-Dimethylamino)phenyl-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one', '11ss-[p-(Dimethylamino)fenyl]-17ss-hydroxy- 17-(1-propynyl)estra-4,9-dien-3-on', '(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-1,6-dien-5-one', '(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one', ""(11beta,17beta)-11-(4-(Dimethylamino)-phenyl)-17-hydroxy-17-(1-propynyl)estra- 4,9-dien-3-one(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 1103)"", '(11R,13S,14S,17S)-11-(4-Dimethylamino-phenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', '(1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-oxidanyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one', '(aa Beta, 17 beta)-11-(4-(dimethylamino)-phenyl)-17-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one', '11 Beta-(4-(N,N-dimethylamino)phenyl)-17alpha-(propyl-1-ynyl)-delta-4,9-estradiene-17 beta-ol-3-one', '11beta-(4-(dimethylamino)phenyl)-17beta-hydroxy-17alpha-(prop-1-yn-1-yl)estra-4,9-dien-3-one', ""11beta-(4-(N,N-dimethylamino)phenyl)-17alpha-(prop-1-ynyl)-delta 4,9-estradiene- 17beta-ol-3-one(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 1103)"", '122742-25-0', '17beta-Hydroxy-11beta-[4-(dimethylamino)-phenyl]-17alpha-(prop-1-ynyl)-estra-4,9-dien-3-one', '83203-42-3', 'Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11.beta.,17.beta.)-', 'Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11beta,17beta)-', 'Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-, (11b,17b)-', ""Mifegyne(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 1103)"", ""RU 38486(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 1103)"", 'mifepristone', 'Mifepristone', '84371-65-3']"	429.266779	4.971180000000005	positive	mcedrug	pluskal_fda_drugs_5005_L21_id
HUCJFAOMUPXHDK-UHFFFAOYSA-N	HUCJFAOMUPXHDK	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1	xylometazoline	"['xylometazoline', '526-36-3', 'Xylomethazoline', 'Otrivine', 'Otriven', 'Otrivin', 'Otrix', 'Xilometazolina', 'Xylometazolinum', '2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole', 'Ba-11391', 'Balminil', 'UNII-WPY40FTH8K', 'WPY40FTH8K', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline', '2-(4-(tert-butyl)-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole', 'EINECS 208-390-6', 'Ba 11391', 'Xylometazolinum [INN-Latin]', 'Xilometazolina [INN-Spanish]', 'BRN 0180524', '2-(4-tert-Butyl-2,6-dimethyl-benzyl)-4,5-dihydro-1H-imidazole', '2-IMIDAZOLINE, 2-(4-tert-BUTYL-2,6-DIMETHYLBENZYL)-', '1H-Imidazole, 2-((4-(1,1-dimethylethyl)-2,6-dimethylphenyl)methyl)-4,5-dihydro-', 'CHEMBL312448', 'DTXSID8046957', 'Ba 11391; Otriven; Otrivin', 'CHEBI:10082', '5-23-07-00109 (Beilstein Handbook Reference)', 'Xylometazoline (INN)', '1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-', 'XYLOMETAZOLINE [INN]', 'Xylometazolinum (INN-Latin)', 'Xilometazolina (INN-Spanish)', 'Xylometazoline [INN:BAN]', 'NCGC00016101-02', 'CAS-1218-35-5', 'Balminil (TN)', ""2-(4'-tert-butyl-2',6'-dimethylphenylmethyl)imidazoline"", 'Spectrum_000382', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole', 'Prestwick0_000223', 'Prestwick1_000223', 'Prestwick2_000223', 'Prestwick3_000223', 'Spectrum2_000945', 'Spectrum3_000586', 'Spectrum4_000382', 'Spectrum5_001469', 'Lopac-X-6000', 'XYLOMETAZOLINE [MI]', 'Lopac0_001269', 'SCHEMBL34087', 'BSPBio_000265', 'BSPBio_002032', 'GTPL517', 'KBioGR_000903', 'KBioSS_000862', 'DivK1c_000158', 'XYLOMETAZOLINE [VANDF]', 'SPBio_000910', 'SPBio_002186', 'BPBio1_000293', 'XYLOMETAZOLINE [WHO-DD]', 'DTXCID6026957', 'BDBM30703', 'cid_5282386', 'HY-B0475A', 'KBio1_000158', 'KBio2_000862', 'KBio2_003430', 'KBio2_005998', 'KBio3_001532', 'R01AA07', 'R01AB06', 'S01GA03', 'NINDS_000158', '2-{[4-(tert-butyl)-2,6-dimethylphenyl]methyl}-2-imidazoline', 'HMS3604M22', 's5854', 'AKOS000115430', 'CCG-205342', 'DB06694', 'KS-5071', 'SDCCGSBI-0051235.P004', '2-[[4-(1,1-Dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-1H-imidazole', 'IDI1_000158', 'NCGC00016101-01', 'NCGC00016101-03', 'NCGC00016101-04', 'NCGC00016101-05', 'NCGC00016101-06', 'NCGC00016101-07', 'NCGC00016101-09', 'NCGC00016101-18', 'NCGC00024281-03', 'SBI-0051235.P003', 'CS-0013861', 'NS00000479', 'EN300-02385', 'VU0239751-6', 'C07913', 'D08684', 'Q31030', 'AB00053567_11', 'AB00053567_12', 'L001171', 'BRD-K08356259-003-05-6', 'BRD-K08356259-003-15-5', 'F1371-0282', '2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline;hydrochloride', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole #', '2-[(2,6-Dimethyl-4-Tert-Butyl-Phenyl)Methyl]-4,5-Dihydroimidazole', '2-[(4-t-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole', '2-[(4-t-butyl-2,6-dimethylphenyl)methyl]4,5dihydro-1H-imidazole', '2-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride', '2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride', 'Xylometazoline hydrochloride', '1218-35-5', 'Xylometazoline HCl', 'Xylometazoline (hydrochloride)', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline hydrochloride', 'Neo-Synephrine II', 'Otrivin hydrochloride', 'Rhinactin', 'NSC-757378', 'Olynth', 'DTXSID3045223', 'MFCD00238707', 'MLS000069695', 'DTXCID1025223', 'X5S84033NZ', 'Xylometazoline hydrochloride (USP)', '2-(4-(tert-butyl)-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole hydrochloride', 'UNII-X5S84033NZ', '1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-, hydrochloride (1:1)', 'SMR000058526', 'EINECS 214-936-4', '2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline monohydrochloride', '1H-Imidazole, 2-((4-(1,1-dimethylethyl)-2,6-dimethylphenyl)methyl)-4,5-dihydro-, monohydrochloride', '2-(4-tert-butyl-2,6-dimethylbenzyl)-4,5-dihydro-1h-imidazole hydrochloride', 'XYLOMETAZOLINE HYDROCHLORIDE (MART.)', 'XYLOMETAZOLINE HYDROCHLORIDE [MART.]', 'XYLOMETAZOLINE HYDROCHLORIDE (USP-RS)', 'XYLOMETAZOLINE HYDROCHLORIDE [USP-RS]', 'NSC 757378', '2-IMIDAZOLINE, 2-(4-tert-BUTYL-2,6-DIMETHYLBENZYL)-, MONOHYDROCHLORIDE', 'SR-01000000230', 'XYLOMETAZOLINE HYDROCHLORIDE (EP MONOGRAPH)', 'XYLOMETAZOLINE HYDROCHLORIDE [EP MONOGRAPH]', '1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-, monohydrochloride', 'XYLOMETAZOLINE HYDROCHLORIDE (USP MONOGRAPH)', 'XYLOMETAZOLINE HYDROCHLORIDE [USP MONOGRAPH]', 'Prestwick_574', 'SinosilNasal Decongestant', 'Opera_ID_1744', 'Metarivin Soln. 0.1%', 'Neo-Synephrine II (TN)', 'SCHEMBL41837', 'MLS001076518', 'SPECTRUM1500614', 'CHEMBL1256400', 'REGID_for_CID_5282386', 'HMS1568N07', 'HMS1921K09', 'Pharmakon1600-01500614', 'Xylometazoline Hydrochloride ,(S)', 'BCP22148', 'HY-B0475', 'Tox21_110305', 'Tox21_501269', 'CCG-39900', 'NSC757378', 's2576', 'AKOS015895456', 'Tox21_110305_1', 'AC-8301', 'KS-5144', 'LP01269', 'NCGC00016101-10', 'NCGC00094506-01', 'NCGC00094506-02', 'NCGC00094506-03', 'NCGC00094506-04', 'NCGC00094506-05', 'NCGC00261954-01', 'XYLOMETAZOLINE HYDROCHLORIDE [MI]', 'XYLOMETAZOLINE HYDROCHLORIDE [VANDF]', 'EU-0101269', 'NS00081176', 'SW196748-3', 'X0063', 'XYLOMETAZOLINE HYDROCHLORIDE [WHO-DD]', 'D00757', 'X 6000', 'Xylometazoline hydrochloride, analytical standard', 'A804796', 'J-004686', 'SR-01000000230-2', 'SR-01000000230-7', 'Q27293585', 'Z2242061948', 'Xylometazoline hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Xylometazoline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Xylometazoline hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Xylometazoline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'xylometazoline', 'Xylometazoline (hydrochloride)', '1218-35-5']"	244.193949	2.926300000000001	positive	mcedrug	pluskal_fda_drugs_5005_L21_id
DDINXHAORAAYAD-UHFFFAOYSA-N	DDINXHAORAAYAD	CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(c3c(Cl)c(Cl)ccc3)CC1)cc2	CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(c3c(Cl)c(Cl)ccc3)CC1)cc2	Aripiprazole lauroxil	['Aripiprazole lauroxil', '1259305-29-7', 'Aristada', 'RDC-3317', 'ALKS 9072', 'Aristada initio', 'ALKS 9070', 'RDC 3317', 'Aripiprazole lauroxil [USAN]', 'UNII-B786J7A343', 'ALKS-9070', 'ALKS-9072', 'RDC3317', '[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate', 'B786J7A343', 'CHEBI:90930', 'DTXSID60154997', '(7-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy)-2-oxo-3,4-dihydroquinolin-1(2H)-yl)methyl dodecanoate', 'Dodecanoic acid, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester', 'Aripiprazole lauroxil (USAN)', 'Aristada (TN)', '[7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methyl dodecanoate', 'Dodecanoic acid, [7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2-oxo-1(2H)-quinolinyl]methyl ester', 'aripiprazole-lauroxil', 'Aristada Initio Kit', 'Aripiprazol- Lauroxil', 'SCHEMBL1044330', 'CHEMBL2219425', 'DTXCID5077488', 'ARIPIPRAZOLE LAUROXIL [MI]', 'BCP14993', 'EX-A4069', 'MFCD26967976', 'AKOS030627657', 'ARIPIPRAZOLE LAUROXIL [WHO-DD]', 'DB14185', 'NCGC00532501-01', 'AC-36504', 'AS-35241', 'ARIPIPRAZOLE LAUROXIL [ORANGE BOOK]', 'HY-108751', 'CS-0030962', 'NS00073063', 'D10364', 'EN300-7416466', 'A856290', 'Q25323757', '(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl dodecanoate', 'Dodecanoic acid [7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2-oxo-1(2H)-quinolinyl]methyl ester', 'Aripiprazole lauroxil', 'Aripiprazole Lauroxil', '1259305-29-7']	659.325662	7.3970600000000095	missing	mcedrug	pluskal_fda_drugs_5005_L21_id
NYMGNSNKLVNMIA-UHFFFAOYSA-N	NYMGNSNKLVNMIA	CC(C)NNC(=O)c1ccncc1	CC(C)NNC(=O)c1ccncc1	iproniazid	"['iproniazid', '54-92-2', ""N'-Isopropylisonicotinohydrazide"", 'Iprazid', 'Marsilid', 'Iproniazide', 'Euphozid', 'Rivivol', 'Marsalid', 'Yatrozide', '4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide', 'Ro 2-4572', ""N'-Isopropylisonicotinoylhydrazide"", '1-Isonicotinoyl-2-isopropylhydrazine', ""N'-isopropylpyridine-4-carbohydrazide"", 'Isonicotinic acid 2-isopropylhydrazide', ""N'-(propan-2-yl)pyridine-4-carbohydrazide"", 'P 887', 'D892HFI3XA', 'CHEMBL92401', 'CHEBI:5958', 'ISONICOTINIC ACID, 2-ISOPROPYLHYDRAZIDE', 'Iproniazid (INN)', 'MFCD00153819', 'IPRONIAZID [INN]', ""N'-(1-methylethyl)pyridine-4-carbohydrazide"", 'Iproniazyd [Polish]', 'N inverted exclamation mark -Isopropylisonicotinohydrazide', 'Iproniazida', 'Iproniazidum', 'Iproniazyd', 'Propilniazida', 'Iprazide', 'Ipronid', 'Iproniazide [INN-French]', 'Iproniazidum [INN-Latin]', 'Iproniazida [INN-Spanish]', 'NSC81850', 'CCRIS 9177', 'EINECS 200-218-8', 'UNII-D892HFI3XA', 'BRN 0142700', 'Iproniazid [INN:BAN:DCF]', 'Ipronin', ""Isonicotinic acid, N'-isopropyl hydrazide"", ""N'-propan-2-ylpyridine-4-carbohydrazide"", 'Spectrum_000268', 'IPRONIAZID [MI]', 'Prestwick0_000176', 'Prestwick1_000176', 'Prestwick2_000176', 'Prestwick3_000176', 'Spectrum2_000468', 'Spectrum3_000272', 'Spectrum4_000396', 'Spectrum5_001437', 'Lopac-I-7627', 'SCHEMBL4153', 'IPRONIAZID [WHO-DD]', 'Lopac0_000643', 'BSPBio_000071', 'BSPBio_001744', 'KBioGR_000951', 'KBioSS_000748', '4-22-00-00551 (Beilstein Handbook Reference)', 'DivK1c_000121', 'N-Isopropyl isonicotinhydrazide', 'SPBio_000576', 'SPBio_001992', 'BPBio1_000079', 'DTXSID5023168', 'BDBM29136', 'HY-B0886A', 'KBio1_000121', 'KBio2_000748', 'KBio2_003316', 'KBio2_005884', 'KBio3_001244', ""N'-isopropylisonicotino hydrazide"", 'NINDS_000121', 'HMS2090F08', 'HMS3886E05', ""N'-Isopropylisonicotinohydrazide #"", 's4856', 'AKOS006229272', 'CCG-204730', 'DB04818', 'DS-7371', ""Isonicotinic acid N'-isopropylhydrazide"", ""N'-isopropyl-pyridine-4-carbohydrazide"", 'SDCCGSBI-0050623.P004', 'IDI1_000121', ""Isonicotinic acid N'-isopropyl-hydrazide"", 'NCGC00015565-01', 'NCGC00015565-02', 'NCGC00015565-03', 'NCGC00015565-04', 'NCGC00015565-12', 'NCGC00162210-01', 'BI164580', 'CAS-305-33-9', 'P887', 'SY025980', 'SBI-0050623.P003', 'AB00053568', 'CS-0013623', 'FT-0768597', 'NS00008980', 'D02579', 'AB00053568-12', 'AB00053568_13', 'A870318', 'AN-068/14539031', 'Q421368', 'BRD-K88568253-011-03-3', 'BRD-K88568253-065-03-9', 'Iproniazid phosphate', '305-33-9', ""N'-Isopropylisonicotinohydrazide phosphate"", 'Iproniazide phosphate', 'Isoproniazid phosphate', 'Marsilid phosphate', 'Iproniazid (phosphate)', 'Iproniazid dihydrogen phosphate', 'IPRONIAZIDPHOSPHATE', '1-Isonicotinyl-2-isopropylhydrazine phosphate', '1-Isopropyl-2-isonicotinylhydrazine phosphate', '4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide, phosphate (1:1)', 'MLS000069781', '8DE00V62TV', 'NSC-81850', 'SMR000058459', 'Iproniazid as phosphate', ""phosphoric acid;N'-propan-2-ylpyridine-4-carbohydrazide"", '4-Pyridinecarboxylic acid, 2-(1-methylethyl)hydrazide, phosphate (1:1) (9CI)', 'Iproniazid phosphate (VAN)', 'SR-01000075585', 'EINECS 206-164-1', 'NSC 81850', 'UNII-8DE00V62TV', 'AI3-62177', 'Marsilid (TN)', 'Prestwick_280', 'ISONICOTINIC ACID, 2-ISOPROPYLHYDRAZIDE, PHOSPHATE', 'Opera_ID_317', 'Isonicotinic acid, phosphate', 'MLS002222196', 'SCHEMBL158555', 'Isonicotinic acid 2-isopropylhydrazide phosphate salt', 'CHEMBL1256361', 'DTXSID20952815', 'IPRONIAZID PHOSPHATE [MI]', 'Isonicotinic acid, 2-isopropylhydrazide, phosphate (1:1)', 'HMS1568D13', 'HMS2095D13', 'HMS2235O15', 'HMS3262A07', 'HMS3372C05', 'HMS3712D13', 'HY-B0886', 'Tox21_500643', 'IPRONIAZID PHOSPHATE [MART.]', 'Isonicotinic acid, phosphate (1:1)', 'MFCD00012831', 's4483', 'IPRONIAZID PHOSPHATE [WHO-DD]', 'AKOS024258484', 'CCG-220176', 'CCG-221947', 'LP00643', 's10635', 'NCGC00094010-01', 'NCGC00094010-02', 'NCGC00261328-01', '4-Pyridinecarboxylic acid, phosphate (1:1)', 'EU-0100643', 'NS00079254', 'D08085', 'I 7627', 'SR-01000075585-1', 'SR-01000075585-5', 'Q27270224', ""Phosphoric acid--N'-(propan-2-yl)pyridine-4-carbohydrazide (1/1)"", 'iproniazid', 'Iproniazid (phosphate)', '305-33-9']"	179.105862	0.6696899999999996	positive	mcedrug	pluskal_fda_drugs_5005_L21_id
AHLBNYSZXLDEJQ-FWEHEUNISA-N	AHLBNYSZXLDEJQ	CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O	CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	orlistat	['orlistat', '96829-58-2', 'Tetrahydrolipstatin', 'Xenical', 'Alli', 'Orlipastat', '(-)-Tetrahydrolipstatin', 'Orlipastatum [INN-Latin]', 'Ro-18-0647', 'Ro 18-0647/002', 'Orlistat (Alli, Xenical)', '(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate', 'Orlistat (Standard)', '[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate', 'N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester', 'MLS002207022', 'N-Formyl-L-leucine, ester with (3S,4S)-3-hexyl-4-((2S)-2-hydroxytridecyl)-2-oxetanone', 'CHEMBL175247', 'DTXSID8023395', 'MFCD05662360', 'L-Leucine, N-formyl-, (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester', '95M8R751W8', 'NSC-758881', 'Orlipastatum', 'SMR000466339', 'THLP', 'Ro-180647002', 'Ro-180647-002', 'Ro-18-0647/002', '(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl formyl-L-leucinate', 'L-Leucine, N-formyl-, (1S)-1-(((2S,3S)-3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester', 'tetrahydrolipastatin', 'C29H53NO5', 'DTXCID40820067', '(S)-((S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl) 2-formamido-4-methylpentanoate', 'Xenical (TN)', 'CAS-96829-58-2', 'SR-01000759417', 'orlistatum', 'Orlistat [USAN:INN:BAN]', 'UNII-95M8R751W8', 'HSDB 7556', 'N-formyl-L-leucine (1S)-1-{[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl}dodecyl ester', 'NCGC00095128-01', '(-)-Tetrahydrolipstatin; Orlistat; Ro 18-0647/002; Tetrahydrolipstatin; Xenical; L-Leucine, N-formyl-, 1-[(3-hexyl-4-oxo-2-oxetanyl)methyl]dodecyl ester, [2S-[2alpha(R*),3beta]]-', 'THL', 'KS-1183', 'Lipase Inhibitor, THL', 'ORLISTAT [HSDB]', 'ORLISTAT [USAN]', 'ORLISTAT [INN]', 'ORLISTAT [JAN]', 'ORLISTAT [MI]', '(-)-tetrahydrolipostatin', 'ORLISTAT [VANDF]', 'R-212', 'ORLISTAT [MART.]', 'ORLISTAT [USP-RS]', 'ORLISTAT [WHO-DD]', 'Orlistat (JAN/USP/INN)', 'ORLISTAT [EMA EPAR]', 'Orlistat, >=98%, solid', 'SCHEMBL16408', 'L-Leucine, N-formyl-, 1-((3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, (2S-(2alpha(R*),3beta))-', 'MLS000759448', 'MLS001423955', 'BIDD:GT0853', 'ORLISTAT [ORANGE BOOK]', 'GTPL5277', 'ORLISTAT [USP MONOGRAPH]', 'BDBM24567', 'CHEBI:94686', 'HY-B0218R', 'AHLBNYSZXLDEJQ-FWEHEUNISA-N', 'Tetrahydrolipstatin;Ro-18-0647', 'HMS2051I08', 'HMS3413P06', 'HMS3677P06', 'HY-B0218', 'Tox21_111437', 'HB4009', 's1629', 'AKOS015894875', 'Tox21_111437_1', 'BCP9001031', 'CCG-100851', 'DB01083', 'NC00101', 'NSC 758881', 'Ro18-0647', 'NCGC00165856-01', 'NCGC00165856-02', 'NCGC00165856-03', 'NCGC00165856-14', 'NCGC00165856-15', '[(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate', 'BO164179', 'R212', 'BCP0726000044', 'CS-0694775', 'NS00004788', 'O0381', 'SW197481-2', 'D04028', 'EN300-268136', 'AB00639987-09', 'AB00639987_10', 'Q424163', 'Q-201519', 'SR-01000759417-5', 'SR-01000759417-7', 'Z2379810072', 'Orlistat, United States Pharmacopeia (USP) Reference Standard', 'Orlistat, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-leucinate', '2-formamido-3-[(3-hexyl-4-oxo-oxetan-2-yl)methyl]-2-isobutyl-tetradecanoate', 'N-formyl-L-leucine (S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester', 'N-formyl-L-leucine-(S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]-dodecyl ester', '(2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester', '[(2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate', '104872-04-0', 'L-LEUCINE, N-FORMYL-, 1-((3-HEXYL-4-OXO-2-OXETANYL)METHYL)DODECYL ESTER, (2S-(2.ALPHA.(R*),3.BETA.))-', 'orlistat', 'Orlistat', '96829-58-2']	495.392374	6.881900000000007	both	mcedrug	pluskal_fda_drugs_5005_L21_id
FSKFPVLPFLJRQB-UHFFFAOYSA-N	FSKFPVLPFLJRQB	Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1	Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1	tolperisone	"['tolperisone', '728-88-1', 'Mydeton', 'Mydocalm', 'Mideton', 'Menopatol', 'Atmosgen (free base)', 'Besnoline (free base)', 'Roystajin (free base)', '2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one', ""2,4'-Dimethyl-3-piperidinopropiophenone"", 'Tolperisone free base', '2-Methyl-3-piperidino-1-p-tolylpropan-1-one', '1-Piperidino-2-methyl-3-(p-tolyl)-3-propanone', '2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone', 'NSC 107321', '1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-', ""Propiophenone, 2,4'-dimethyl-3-piperidino-"", 'F5EOM0LD8E', 'NSC-107321', 'N-553 FREE BASE', '2-Methyl-3-(piperidin-1-yl)-1-(p-tolyl)propan-1-one', 'Mydetone', 'N-553 [AS HYDROCHLORIDE]', 'Tolperisone (INN)', 'tolperison', '2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one', 'TOLPERISONE [INN]', 'Tolperisona', 'Tolperisonum', 'dl-Tolperisone', 'Tolperisone [INN:BAN]', 'Tolperisonum [INN-Latin]', 'Tolperisona [INN-Spanish]', 'EINECS 211-976-4', 'UNII-F5EOM0LD8E', 'BRN 1285666', 'Musclex (TN)', 'Spectrum_001960', 'TOLPERISONE [MI]', 'Spectrum2_000851', 'Spectrum3_001743', 'Spectrum4_000276', 'Spectrum5_001115', 'BSPBio_003446', 'KBioGR_000772', 'KBioSS_002514', 'TOLPERISONE [WHO-DD]', '5-20-02-00357 (Beilstein Handbook Reference)', 'DivK1c_000288', 'SCHEMBL148499', 'SPBio_000861', 'CHEMBL1076211', 'DTXSID8023686', 'BCBcMAP01_000036', 'CHEBI:93835', 'FSKFPVLPFLJRQB-UHFFFAOYSA-', 'KBio1_000288', 'KBio2_002506', 'KBio2_005074', 'KBio2_007642', 'KBio3_002666', 'NINDS_000288', 'BDBM442744', 'WLN: T6NTJ A1Y1&VR D1', 'NSC107321', 'AKOS000281128', 'AKOS022350563', 'DB06264', 'IDI1_000288', 'NCGC00178060-01', 'NCGC00178060-04', ""Propiophenone,4'-dimethyl-3-piperidino-"", 'AC-12150', 'SBI-0051686.P002', 'NS00001186', 'A19106', 'D08617', 'AB00053613_02', 'AB00053613_03', 'Q369648', 'W-104475', '2-methyl-3-(piperidin-1-yl)-1-p-tolylpropan-1-one', 'BRD-A27732521-003-02-6', '2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone #', '2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one hydrochloride', 'InChI=1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3', 'Tolperisone hydrochloride', '3644-61-9', 'Tolperisone HCl', 'Midocalm', 'Muscalm', 'Tolperisone (hydrochloride)', ""2,4'-Dimethyl-3-piperidinopropiophenone hydrochloride"", '2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride', '2-Methyl-3-piperidino-1-p-tolylpropan-1-one hydrochloride', 'Tolperisone hydrochloride [JAN]', '2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-Propanone hydrochloride', 'N-553', '3644-61-9 (HCl)', '8Z075K2TIG', 'DTXSID2045868', '1-Piperidino-2-methyl-3-(p-tolyl)-3-propanone hydrochloride', 'MFCD00058211', 'NCGC00094929-01', 'Tolperisonehydrochloride', 'DTXCID0025868', 'Arantoick', 'Atmosgen', 'Besnoline', 'Isocalm', 'Kineorl', 'Metosomin', 'Abbsa', '2-methyl-3-(piperidin-1-yl)-1-p-tolylpropan-1-one hydrochloride', '2-Methyl-3-(piperidin-1-yl)-1-(p-tolyl)propan-1-one hydrochloride', '2-Methyl-1-(4-methylphenyl)-3-(1-piperidyl)propan-1-one hydrochloride', 'CAS-3644-61-9', 'EINECS 222-876-5', 'AV 650', 'UNII-8Z075K2TIG', 'Muscalm (TN)', '1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, hydrochloride', 'BIOCALM', 'MINACALM', 'NAISMERITIN', 'TOLFREE', 'TOLISARTINE', 'TOLPIDOL', 'NCGC00182078-02', 'MLS004773941', 'SCHEMBL872770', 'SPECTRUM1501194', ""2,4'-Dimethyl-3-piperidino-propiophenone Hydrochloride"", 'CHEMBL1395150', 'CHEBI:32244', ""Propiophenone, 2,4'-dimethyl-3-piperidino-, hydrochloride"", 'Tolperisone hydrochloride (JP17)', 'HMS1921P09', 'Pharmakon1600-01501194', 'HY-B1139', 'Tox21_111360', 'Tox21_113139', 'CCG-40311', 'NSC757872', 's4200', 'TOLPERISONE HYDROCHLORIDE [MI]', 'AKOS005167032', 'Tox21_111360_1', 'AC-4685', 'CS-4744', 'NCGC00094929-02', 'NCGC00178060-03', 'TOLPERISONE HYDROCHLORIDE [MART.]', 'AS-12472', 'BP-10588', 'SMR003500666', 'TOLPERISONE HYDROCHLORIDE [WHO-DD]', 'NS00083101', 'SW219278-1', 'T1319', 'A18694', 'D01507', 'H12066', 'SR-01000872774', 'Tolperisone hydrochloride, >=98% (HPLC), solid', 'SR-01000872774-1', 'W-106614', 'Q27271220', 'F9995-4198', '2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride', '1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, hydrochloride (1:1)', 'tolperisone', 'Tolperisone (hydrochloride)', '3644-61-9']"	245.177964	3.190300000000001	positive	mcedrug	pluskal_fda_drugs_5005_L22_id
FAIIFDPAEUKBEP-UHFFFAOYSA-N	FAIIFDPAEUKBEP	COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1	COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1	nilvadipine	['nilvadipine', '75530-68-6', 'Escor', 'Nivadil', 'Nivadipine', 'FR-34235', 'FK 235', 'Nivadip', 'Dl-nilvadipine', 'FR 34235', 'SK&F 102,362', 'CL 287,389', 'FK-235', 'CL-287389', 'Nilvadipine (ARC029)', '5-isopropyl 3-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'SK&F-102362', '3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'CL-287,389', 'DTXSID2046624', '0214FUT37J', '5-Isopropyl 3-methyl 2-cyano-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'SKF-102362', '3,5-Pyridinedicarboxylic acid, 2-cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-methyl 5-(1-methylethyl) ester', 'FR34235', 'NCGC00167435-01', 'SK&F-102,362', 'Nilvadipinum [Latin]', 'Nilvadipino [Spanish]', 'nivaldipine', 'Nilvadipino', 'Nilvadipinum', '2-Cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-methyl 5-(1-methylethyl) ester', '3-methyl 5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Nilvadipine [USAN:INN:JAN]', 'ARC029', 'BRN 3572609', 'UNII-0214FUT37J', 'Nivadil (TN)', 'MFCD00867065', 'NILVADIPINE [MI]', 'NILVADIPINE [INN]', 'NILVADIPINE [JAN]', 'NILVADIPINE [USAN]', 'NILVADIPINE [MART.]', 'SCHEMBL33729', '(+/-)-NILVADIPINE', 'NILVADIPINE [WHO-DD]', 'CHEMBL517427', 'DTXCID0026624', 'CHEBI:31911', 'FAIIFDPAEUKBEP-UHFFFAOYSA-', 'GTPL10160', 'Nilvadipine (JP17/USAN/INN)', 'FK235', 'HMS3651J11', 'HMS3714A17', 'HMS3884F16', 'BCP06007', 'ARC029;FR34235', 'Tox21_112439', 'BDBM50103634', 'AKOS015907577', 'CCG-220648', 'DB06712', 'KS-1303', 'NCGC00167435-02', 'NCGC00167435-03', 'NCGC00167435-07', '2-Cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 5-Isopropyl 3-Methyl Ester', '3,5-Pyridinedicarboxylic acid, 2-cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-methyl-5-(1-methylethyl) ester', '5-Isopropyl 3-Methyl 2-Cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate', 'AC-28326', 'HY-14284', 'O3-methyl O5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'CAS-75530-68-6', 'N0899', 'NS00003603', 'S2721', 'SW219572-1', 'D01908', 'AB01566895_01', 'A838445', 'EN300-19767511', 'SR-01000872715', 'Q7037489', 'SR-01000872715-1', 'O3-methyl O5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-', '(+)-5-isopropyl 3-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-propan-2-yl ester', '5-isopropyl 3-methyl (+)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '5-isopropyl 3-methyl (-)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '5-Isopropyl3-methyl 2-cyano-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate', 'InChI=1/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3', 'nilvadipine', 'Nilvadipine', '75530-68-6']	385.127385	2.02256	negative	mcedrug	pluskal_fda_drugs_5005_L22_id
ZXVNMYWKKDOREA-UHFFFAOYSA-N	ZXVNMYWKKDOREA	Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1	Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1	zomepirac	['zomepirac', '33369-31-2', 'ZOMEPIRAC SODIUM', '5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid', '2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid', '[5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid', 'CHEMBL19490', 'CHEBI:35859', '822G987U9J', '1H-Pyrrole-2-aceticacid, 5-(4-chlorobenzoyl)-1,4-dimethyl-', 'Zomepiracum [INN-Latin]', '1,4-Dimethyl-5-p-chlorobenzoylpyrrole-2-acetic acid', 'Zomepiracum', 'Zomepirac [INN:BAN]', 'NCGC00094811-01', 'EINECS 251-474-2', 'SR-05000001739', '{5-[(4-chlorophenyl)carbonyl]-1,4-dimethyl-1H-pyrrol-2-yl}acetic acid', 'UNII-822G987U9J', 'ZOM', 'Spectrum_000306', 'ZOMEPIRAC [INN]', 'ZOMEPIRAC [MI]', 'Prestwick0_000779', 'Prestwick1_000779', 'Prestwick2_000779', 'Prestwick3_000779', 'Spectrum2_000955', 'Spectrum3_000589', 'Spectrum4_000383', 'Spectrum5_001427', 'ZOMEPIRAC [WHO-DD]', 'SCHEMBL25735', 'BSPBio_000858', 'BSPBio_002038', 'KBioGR_000905', 'KBioSS_000786', 'DivK1c_000953', 'SPECTRUM1500615', 'SPBio_000950', 'SPBio_002797', 'BPBio1_000944', 'DTXSID9023754', 'HMS502P15', 'KBio1_000953', 'KBio2_000786', 'KBio2_003354', 'KBio2_005922', 'KBio3_001538', 'Zomepirac; AIF; CE0; MS2Dec', 'NINDS_000953', 'HMS1921K11', 'HMS2092E04', 'Pharmakon1600-01500615', '1H-Pyrrole-2-acetic acid, 5-(4-chlorobenzoyl)-1,4-dimethyl-', 'BDBM50027952', 'CCG-39056', 'NSC757379', 'DB04828', 'IDI1_000953', 'NCGC00094811-02', 'NCGC00094811-03', 'NCGC00094811-04', 'SBI-0051557.P002', 'FT-0708860', 'NS00003889', 'AB00052126_03', 'Q4024685', 'SR-05000001739-1', 'BRD-K81326768-001-02-4', 'BRD-K81326768-236-03-4', '5-(p-chlorobenzoyl)-1,4-dimethyl-pyrrole-2-acetic acid', '5-(p-chlorobenzoyl)-1,4-dimethylpyrrole-2-acetic acid', '5-(rho-chlorobenzoyl)-1,4-dimethylpyrrole-2-acetic acid', 'Zomepirac sodium salt', '64092-48-4', 'Sodium zomepirac', 'Zomepirac (sodium salt)', 'Zomepirac sodium anhydrous', 'DA5B6IWF46', 'DTXSID3033989', 'sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate', 'McN-2783-21-98', '1H-Pyrrole-2-acetic acid, 5-(4-chlorobenzoyl)-1,4-dimethyl-, sodium salt', 'NCGC00090751-01', 'CAS-64092-48-4', 'DTXCID1013989', 'SMR000686071', 'McN 2783-21-98', 'ZOMEPIRACSODIUMSALT', 'EINECS 264-669-2', 'UNII-DA5B6IWF46', '5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid sodium salt', 'Prestwick_973', 'Sodium 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate', 'MLS001055441', 'MLS002153996', 'CHEMBL266459', 'SCHEMBL11172041', 'ZOMEPIRAC SODIUM [WHO-DD]', 'HMS1570K20', 'HMS2097K20', 'HMS3714K20', 'HY-B0890', 'Tox21_111006', 'Tox21_111335', 'Tox21_202177', 'MFCD00057223', '5-(p-Chlorobenzoyl)-1,4-dimethylpyrrole-2-acetic acid Sodium-Potassium salt', 'AKOS015962410', 'Tox21_111006_1', 'CCG-220779', 'CS-4353', 'NCGC00017126-01', 'NCGC00094811-06', 'NCGC00259726-01', 'AC-17496', 'FT-0675929', 'NS00086081', 'F85188', 'Q27276294', 'sodium [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetate', 'sodium 2-(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl)acetate', '1H-PYRROLE-2-ACETIC ACID, 5-(4-CHLOROBENZOYL)-1,4-DIMETHYL-, SODIUM SALT (1:1)', '1H-Pyrrole-2-acetic acid, 5-(4-chlorobenzoyl)-1,4-dimethyl-, sodium salt (9CI); McN 2783-21-98; Sodium zomepirac; Zomax; Zomepirac sodium salt', 'zomepirac', 'Zomepirac (sodium salt)', '64092-48-4']	291.066221	2.62618	positive	mcedrug	pluskal_fda_drugs_5005_L22_id
BSYNRYMUTXBXSQ-UHFFFAOYSA-N	BSYNRYMUTXBXSQ	CC(=O)Oc1c(C(=O)O)cccc1	CC(=O)Oc1c(C(=O)O)cccc1	aspirin	"['aspirin', 'ACETYLSALICYLIC ACID', '50-78-2', '2-Acetoxybenzoic acid', '2-(Acetyloxy)benzoic acid', 'Acetosal', 'O-Acetylsalicylic acid', 'o-Acetoxybenzoic acid', 'Acenterine', 'Acetophen', 'Acylpyrin', 'Easprin', 'Ecotrin', 'Acetylsalicylate', 'Salicylic acid acetate', 'Acetosalin', 'Aspirdrops', 'Polopiryna', 'Salcetogen', 'Aceticyl', 'Acetonyl', 'Acetylin', 'Acidum acetylsalicylicum', 'Benaspir', 'Colfarit', 'Empirin', 'Endydol', 'Measurin', 'Rhodine', 'Saletin', 'o-Carboxyphenyl acetate', 'Enterosarein', 'Enterosarine', 'Acetisal', 'Acetylsal', 'Aspirine', 'Bialpirinia', 'Entericin', 'Enterophen', 'Micristin', 'Pharmacin', 'Premaspin', 'Salacetin', 'Solpyron', 'Temperal', 'Acesal', 'Acisal', 'Asagran', 'Asteric', 'Duramax', 'Ecolen', 'Extren', 'Globoid', 'Helicon', 'Idragin', 'Rhonal', 'Aspro', 'Novid', 'Rheumintabletten', 'Yasta', 'Solprin acid', 'Benzoic acid, 2-(acetyloxy)-', 'Acimetten', 'Bialpirina', 'Claradin', 'Clariprin', 'Delgesic', 'Entrophen', 'Globentyl', 'Neuronika', 'Acetilum acidulatum', 'Cemirit', 'Decaten', 'Levius', 'Pirseal', 'Solfrin', 'Acetilsalicilico', 'Adiro', 'Aspec', 'Acetosalic acid', '2-acetyloxybenzoic acid', 'Dolean pH 8', 'Triple-sal', 'Spira-Dine', 'ZORprin', 'Contrheuma retard', 'Bi-prin', 'XAXA', 'Acido acetilsalicilico', 'Acide acetylsalicylique', 'Persistin', 'Bayer', '2-Carboxyphenyl acetate', 'A.S.A. empirin', 'ASA', '8-hour Bayer', 'Endosprin', 'Kapsazal', 'Asatard', 'Durlaza', 'Bayer Plus', 'Acetylsalicylsaure', 'Rheumin tabletten', 'Solprin', 'Tasprin', 'Nu-seals aspirin', 'Salicylic acid, acetate', 'Acido O-acetil-benzoico', 'Kyselina acetylsalicylova', '2-Acetoxybenzenecarboxylic acid', 'Acetylsalicylsaeure', 'Azetylsalizylsaeure', 'SP 189', 'St. Joseph Aspirin for Adults', 'A.S.A.', 'St. Joseph', 'Kyselina 2-acetoxybenzoova', 'AC 5230', 'Acetylsalicyclic acid', 'Acetylsalicylicum acidum', 'Aspropharm', 'Cardioaspirin', 'Acetard', 'CHEBI:15365', 'acetyl salicylate', 'S-211', 'ECM', 'NSC-27223', 'acide 2-(acetyloxy)benzoique', 'Bayer Extra Strength Aspirin for Migraine Pain', 'Aspirin (Standard)', 'NSC-406186', 'R16CO5Y76E', 'DTXSID5020108', '2-(acetyloxy)benzoate', 'o-(Acetyloxy)benzoic acid', 'benzoic acid, 2-acetoxy-', 'BAY1019036', 'DTXCID50108', 'Acetylsalicylic acid (who-ip)', 'AXOTAL COMPONENT ASPIRIN', 'AZDONE COMPONENT ASPIRIN', 'CODOXY COMPONENT ASPIRIN', 'AGGRENOX COMPONENT ASPIRIN', 'Aspirin form II', 'DUOCOVER COMPONENT ASPIRIN', 'EXCEDRIN COMPONENT ASPIRIN', 'FIORINAL COMPONENT ASPIRIN', 'NORGESIC COMPONENT ASPIRIN', 'PERCODAN COMPONENT ASPIRIN', 'Q-GESIC COMPONENT ASPIRIN', 'ROXIPRIN COMPONENT ASPIRIN', 'VICOPRIN COMPONENT ASPIRIN', 'YOSPRALA COMPONENT ASPIRIN', 'DUOPLAVIN COMPONENT ASPIRIN', 'EQUAGESIC COMPONENT ASPIRIN', 'INVAGESIC COMPONENT ASPIRIN', 'LANORINAL COMPONENT ASPIRIN', 'MICRAININ COMPONENT ASPIRIN', 'ROBAXISAL COMPONENT ASPIRIN', 'component of Midol', 'ASPIRIN COMPONENT OF AXOTAL', 'ASPIRIN COMPONENT OF AZDONE', 'ASPIRIN COMPONENT OF CODOXY', 'NSC27223', 'ORPHENGESIC COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF AGGRENOX', 'ASPIRIN COMPONENT OF DUOCOVER', 'ASPIRIN COMPONENT OF EXCEDRIN', 'ASPIRIN COMPONENT OF FIORINAL', 'ASPIRIN COMPONENT OF NORGESIC', 'ASPIRIN COMPONENT OF PERCODAN', 'ASPIRIN COMPONENT OF Q-GESIC', 'ASPIRIN COMPONENT OF ROXIPRIN', 'ASPIRIN COMPONENT OF VICOPRIN', 'ASPIRIN COMPONENT OF YOSPRALA', 'SYNALGOS-DC COMPONENT ASPIRIN', 'component of Synirin', 'ASPIRIN COMPONENT OF DUOPLAVIN', 'ASPIRIN COMPONENT OF EQUAGESIC', 'ASPIRIN COMPONENT OF INVAGESIC', 'ASPIRIN COMPONENT OF LANORINAL', 'ASPIRIN COMPONENT OF MICRAININ', 'ASPIRIN COMPONENT OF ROBAXISAL', 'MFCD00002430', 'NSC406186', 'component of Zactirin', 'MEPRO-ASPIRIN COMPONENT ASPIRIN', 'PERCODAN-DEMI COMPONENT ASPIRIN', 'PRAVIGARD PAC COMPONENT ASPIRIN', 'SOMA COMPOUND COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF ORPHENGESIC', 'component of Coricidin', 'component of Persistin', 'component of Robaxisal', 'o-Acetoxybenzoate', 'ASPIRIN COMPONENT OF SYNALGOS-DC', 'DARVON COMPOUND COMPONENT ASPIRIN', 'INVAGESIC FORTE COMPONENT ASPIRIN', 'TALWIN COMPOUND COMPONENT ASPIRIN', 'NCGC00015067-04', 'Acetysal', 'ACIDUM ACETYLSALICYLICUM (WHO-IP)', 'ASPIRIN COMPONENT OF MEPRO-ASPIRIN', 'ASPIRIN COMPONENT OF PERCODAN-DEMI', 'ASPIRIN COMPONENT OF PRAVIGARD PAC', 'ASPIRIN COMPONENT OF SOMA COMPOUND', 'Istopirin', 'Magnecyl', 'Medisyl', 'Polopirin', 'ORPHENGESIC FORTE COMPONENT ASPIRIN', 'Ronal', 'ASPIRIN COMPONENT OF DARVON COMPOUND', 'ASPIRIN COMPONENT OF INVAGESIC FORTE', 'ASPIRIN COMPONENT OF TALWIN COMPOUND', 'ASPIRIN (MART.)', 'ASPIRIN [MART.]', 'Bayer Buffered', 'ASPIRIN COMPONENT OF ORPHENGESIC FORTE', 'Aspro Clear', 'component of Ascodeen-30', 'ASPIRIN (USP-RS)', 'ASPIRIN [USP-RS]', 'WLN: QVR BOV1', 'aspirin (acetylsalicylic acid)', 'AcetylsalicylicAcid', 'Aspirina 03', 'Acetylsalycilic acid', 'acetyl salicylic acid', 'ASPIRIN (USP MONOGRAPH)', 'ASPIRIN [USP MONOGRAPH]', 'component of Darvon with A.S.A', 'Bayer Aspirin 8 Hour', 'Asaphen', 'Aspalon', 'Asprin', ""Bayer Children's Aspirin"", 'Nu-seals', 'component of St. Joseph Cold Tablets', 'Aspir-Mox', 'Durlaza ER', 'Acetylsalicylsaure [German]', 'CAS-50-78-2', 'Acetoxybenzoic acid', 'Acetysalicylic acid', 'AIN', 'SMR000059138', 'Ascoden-30', 'CCRIS 3243', 'HSDB 652', 'Acide acetylsalicylique [French]', 'Acido acetilsalicilico [Italian]', 'Kyselina acetylsalicylova [Czech]', 'Acido O-acetil-benzoico [Italian]', 'SR-01000075668', 'Kyselina 2-acetoxybenzoova [Czech]', 'EINECS 200-064-1', 'NSC 27223', 'Aspirin [USP:BAN:JAN]', 'Bayer Enteric 325 mg Regular Strength', 'BRN 0779271', 'vetality', 'Bay E4465', 'UNII-R16CO5Y76E', 'Bayer Enteric 81 mg Adult Low Strength', 'Cardioaspirina', 'Acetyonyl', 'Angettes', 'Asacard', 'Ascolong', 'Aspirina', 'AspirinChewable', 'Bayer Enteric 500 mg Arthritis Strength', 'Cardiprin', 'Claragine', 'Colsprin', 'Encaprin', 'Fasprin', 'Medpurine', 'Miniasal', 'Salospir', 'Acesan', 'careone aspirin', 'Toldex', 'Aramark Aspirin', 'Aspirin Powder', 'Aspirin Regimen', 'AspirinEC', 'Canine Aspirin', 'Coated Aspirin', 'Enteric Aspirin', 'Equate Aspirin', 'Leader Aspirin', 'Rapidol Aspirin', 'Rexall Aspirin', 'Sunmark Aspirin', 'Topcare Aspirin', 'AI3-02956', 'Aspirin Bolus', 'Aspirin Nsaid', 'Bayer Aspirin', 'Rugby Aspirin', 'Aspi-cor', 'Buffered Aspirin', 'Chewable Aspirin', 'Equaline Aspirin', 'Geritrex Aspirin', 'McKesson Aspirin', 'AspirinNSAID', 'Azetylsalizylsaure', 'Aspirin EC', 'aspirinpain relief', 'Childrens Aspirin', 'Unishield Aspirin', 'ASA Empirin', '1oxr', '2-Acetoxybenzoate', 'Aspirin 5 Grain', 'Care One Aspirin', 'Bufferin Arthritis', 'ULINE Aspirin', 'CAREALL Aspirin', 'MooreBrand Aspirin', 'Aspica (Aspirin)', 'Aspirin 81mg', 'Dg Health Aspirin', 'Medi-first Aspirin', 'Basic Care Aspirin', 'caring mill aspirin', 'Dr Pausins Aspirin', 'Good Sense Aspirin', 'rugby adult aspirin', 'Aspirin 325mg', 'Aspirin 81', 'Aspirin 81 mg', 'Aspirin,(S)', 'Up and Up Aspirin', 'Aspalon (JAN)', 'Durlaza (TN)', 'Easprin (TN)', 'Health Mart Aspirin', 'MBR Aspirin Powder', 'Pain Relief Aspirin', 'Solves-aspirinCherry', 'Aspirin 325 mg', 'Aspirin Pain reliver', 'Tri-buffered Aspirin', 'acetyl-salicylic acid', 'Aspirin 325', 'Aspirin 50 CT', 'AspirinEnteric Coated', 'ASPRISOL', 'Crane Safety Aspirin', 'equate aspirinchewable', 'Health Sense Ecpirin', 'Henry Schein Aspirin', 'sunmark adult aspirin', 'Travel Savvy Aspirin', 'VAZALORE', 'ASPIRINLow Strength', 'acetyl salicyclic acid', 'Adult Aspirin Regimen', 'Aspirin Bolus-240', 'AspirinDelayed Release', 'Bayer Aspirin Regimen', 'Bayer Genuine Aspirin', 'Direct Safety Aspirin', 'Moore Medical Aspirin', 'o-(Acetyloxy)benzoate', 'Rapid Comfort Aspirin', 'Safety Coated Aspirin', 'signature care aspirin', 'Aspirinregular strength', 'ASSURED ASPIRIN', 'Percodan (Salt/Mix)', 'Adult Chewable Aspirin', 'Biovanta Double Action', 'Enteric Coated Aspirin', 'Extra Strength Aspirin', 'ADVANCED ASPIRIN', 'Ascriptin (Salt/Mix)', 'Micrainin (Salt/Mix)', 'VALUMEDS ASPIRIN', '2-acetoxy benzoic acid', 'Aspirin tablet 325mg', 'Chewable Aspirin 81mg', 'Dye-Free Aspirin 81', 'Family Wellness Aspirin', 'Physicians Care Aspirin', 'RHODINE NC RP', 'Signature Care Aspririn', 'Spectrum_001245', '2-Acetylsalicyclic acid', 'First Aid Only Aspirin', 'Acide acetyl salicylique', 'ASPIRIN [VANDF]', 'Medique at Home Aspirin', 'ASPIRIN [HSDB]', 'Aspirin Regular Strength', 'Ecotrin Regular Strength', 'Medi-First Plus Aspirin', 'Medique Products Aspirin', 'Regular Strength Aspirin', 'Salicylic acid, acetyl-', 'ASPIRIN [JAN]', 'Bayer PlusExtra Strength', 'Circle K Aspirin 325', 'Pharbest Aspirin 325mg', 'ASPIRIN [MI]', 'CHEMBL25', 'health mart adult aspirin', 'Spectrum2_001899', 'Spectrum3_001295', 'Spectrum4_000099', 'Spectrum5_000740', 'Aspirin (JP17/USP)', 'Lopac-A-5376', 'Salycylacetylsalicylic acid', 'ASPIRIN480', 'BAYER 500 mg', 'Chronic Pain/Fever Relief', 'CARDIASPIRIN PROTECT', 'NobleAid PAIN RELIEVER', 'Berkley and Jensen Aspirin', 'Epitope ID:114151', 'Percodan Demi (Salt/Mix)', 'Soma Compound (Salt/Mix)', 'EC 200-064-1', 'Acetylsalicylic acid, 99%', 'ASPIRINEXTRA STRENGTH', 'cid_2244', 'Pravigard PAC (Salt/Mix)', 'SCHEMBL1353', 'Up and Up Chewable Aspirin', 'ASPIRIN BOLUS-480', 'AspirinEnteric Safety Coated', 'AspirinEnteric Safety-Coated', 'Regular Strength Aspirin EC', '2-(Acetyloxy)-benzoic acid', 'Bay-e-4465', 'Plus PharmaNSAID 325 mg', '365 Everyday Value Aspirin', 'Alka-Seltzer Original Flavor', 'Aspirin 81mg Enteric coated', 'AspirinLow Strength, Enteric', 'Critical Care Aspirin To Go', 'Lopac0_000038', 'ASPIRIN 325 MG EC', 'KBioGR_000398', 'KBioGR_002271', 'KBioSS_001725', 'KBioSS_002272', '4-10-00-00138 (Beilstein Handbook Reference)', 'MLS001055329', 'MLS001066332', 'MLS001336045', 'MLS001336046', 'ASPIRIN [ORANGE BOOK]', 'BAYER Aspirin Extra Strength', 'BIDD:GT0118', 'DivK1c_000555', 'Lil Drug Store Aspirin 325', 'SPECTRUM1500130', 'Aspirin 81 mg Enteric Coated', 'Bayer Aspirin Regimen Chewable', 'Bayer Chewable-Aspirin Regimen', 'Good Neighbor Pharmacy Aspirin', 'Rapidol Aspirin Display 2x25', 'SPBio_001838', 'Acetylsalicylic acid, >=99%', 'Buffered AspirinFor Small Dogs', 'GTPL4139', 'O-Acetylsalicylic acid; Aspirin', 'MBR Aspirin Bolus 240 Grains', 'BDBM22360', 'HMS501L17', 'KBio1_000555', 'KBio2_001725', 'KBio2_002271', 'KBio2_004293', 'KBio2_004839', 'KBio2_006861', 'KBio2_007407', 'KBio3_002149', 'KBio3_002751', 'Empirin with Codeine (Salt/Mix)', 'Pharbest Regular Strength Aspirin', 'Value PharmaAspirin Pain Reliever', 'Acetylsalicylic acid, >=99.0%', 'cMAP_000006', 'component of Zactirin (Salt/Mix)', 'First Aid Direct Chewable Aspirin', 'NINDS_000555', 'ASPIRIN Analgesic and Antipyretic', 'HMS1920E13', 'HMS2090G03', 'HMS2091K13', 'HMS2233L18', 'HMS3260G17', 'HMS3372N15', 'HMS3656N14', 'HMS3715P19', 'HMS3866L03', 'HMS3885G03', 'Pharmakon1600-01500130', 'ACETYLSALICYLIC ACID [INCI]', 'Bayer Aspirin Regimenenteric coated', 'BCP21790', 'STR01551', 'ACETYLSALICYLIC ACID; ASPIRIN', 'BAYER AspirinExtra Strength Caplets', 'Tox21_110076', 'Tox21_202117', 'Tox21_300146', 'Tox21_500038', 'Buffered aspirin, effervescent tablet', 'CCG-39490', 'HY-14654R', 'NSC755899', 's3017', 'ACETYLSALICYLIC ACID [WHO-DD]', 'Bufferin Regular Strength Pain Relief', 'enteric coated aspirinRegular Strength', 'AKOS000118884', 'Aspirin Enteric Coated Tablets 81 mg', 'component of Ascodeen-30 (Salt/Mix)', 'Tox21_110076_1', 'ACETYLSALICYLIC ACID [EMA EPAR]', 'ACETYLSALICYLICUM ACIDUM [HPUS]', 'Aspirin 81 mg Delayed Release Tablets', 'CS-2001', 'DB00945', 'LP00038', 'NSC-755899', 'PL-2200', 'SDCCGSBI-0050027.P005', 'Value PharmaPain RelieverExtra Strength', 'AspirinEnteric Coated, Regular Strength', 'BAY-1019036', 'IDI1_000555', 'Regular Strength Enteric Coated Aspirin', 'ACETYLSALICYLIC ACID [GREEN BOOK]', 'Acetylsalicylic acid, analytical standard', 'Aspirin Delayed Release Tablets, 81 mg', 'Buffered AspirinFor Medium to Large Dogs', 'Coraspirin 81 mg Enteric Coasted Tablet', 'NCGC00015067-01', 'NCGC00015067-02', 'NCGC00015067-03', 'NCGC00015067-05', 'NCGC00015067-06', 'NCGC00015067-07', 'NCGC00015067-08', 'NCGC00015067-09', 'NCGC00015067-10', 'NCGC00015067-11', 'NCGC00015067-12', 'NCGC00015067-13', 'NCGC00015067-14', 'NCGC00015067-24', 'NCGC00015067-26', 'NCGC00090977-01', 'NCGC00090977-02', 'NCGC00090977-03', 'NCGC00090977-04', 'NCGC00090977-05', 'NCGC00090977-06', 'NCGC00090977-07', 'NCGC00254034-01', 'NCGC00259666-01', 'NCGC00260723-01', 'Aspirin, meets USP testing specifications', 'HY-14654', 'NCI60_002222', 'ACETYLSALICYLIC ACID [EP MONOGRAPH]', 'Aspirin 81mg Enteric coatedDelayed Release', 'Cardioaspirin 81 mg Enteric Coated Tablet', 'SBI-0050027.P004', 'UNM-0000306102', 'component of Darvon with A.S.A (Salt/Mix)', 'CS-0694916', 'EU-0100038', 'NS00000658', 'SW199665-2', 'CARISOPRODOL COMPOUND COMPONENT ASPIRIN', 'EN300-19606', 'A 5376', 'Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile', 'C01405', 'D00109', 'E80792', 'Q18216', 'Safety Coated Aspirin 325 mg Regular Strength', 'AB00051918-08', 'AB00051918_09', 'AB00051918_10', 'ASPIRIN COMPONENT OF CARISOPRODOL COMPOUND', 'Arthritis Pain Formula Maximum Strength (Salt/Mix)', 'Health Mart Regular Strength Enteric Coated Aspirin', 'Natural Aspirin plus Tart Cherry Dietary Supplement', 'SR-01000075668-1', 'SR-01000075668-4', 'SR-01000075668-6', 'Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%', 'Aspirin 81mg Enteric coatedLow Strength Aspirin Regimen', 'Aspirin, British Pharmacopoeia (BP) Reference Standard', 'CLOPIDOGREL/ACETYLSALICYLIC ACID COMPONENT ASPIRIN', 'F2191-0068', 'Natural Aspirin plus Immune Supporting Dietary Supplement', 'Natural Aspirin plus Lemon and Honey Dietary Supplement', 'Z104474430', 'ACETYLSALICYLIC ACID (also part of CARBSALATE CALCIUM)', 'ASPIRIN COMPONENT OF CLOPIDOGREL/ACETYLSALICYLIC ACID', 'Aspirin, United States Pharmacopeia (USP) Reference Standard', 'D41527A7-A9EB-472D-A7FC-312821130549', 'Acetylsalicylic acid, European Pharmacopoeia (EP) Reference Standard', 'Acetylsalicylic acid, BioReagent, plant cell culture tested, >=99.0%', 'Acetylsalicylic acid for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12', '11126-35-5', 'Aspirin (Acetyl Salicylic Acid), Pharmaceutical Secondary Standard; Certified Reference Material', 'aspirin', 'Aspirin', '50-78-2']"	180.042259	0.79298	missing	mcedrug	pluskal_fda_drugs_5005_L22_id
JBIMVDZLSHOPLA-LSCVHKIXSA-N	JBIMVDZLSHOPLA	CN(C)CCC=C1c2ccccc2COc2c1cc(CC(=O)O)cc2	CN(C)CC/C=C1/c2ccccc2COc2c1cc(CC(=O)O)cc2	Olopatadine	['Olopatadine', '113806-05-6', 'Patanol', 'Opatanol', '2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid', 'AL-4943A', 'UNII-D27V6190PM', 'D27V6190PM', '(Z)-2-(11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid', '11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid', 'DTXSID3023390', 'Olopatadine (INN)', 'OLOPATADINE [INN]', 'Olopatadine [INN:BAN]', 'Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)-', 'CHEMBL1719', 'DIBENZ(B,E)OXEPIN-2-ACETIC ACID, 11-(3-(DIMETHYLAMINO)PROPYLIDENE)-6,11-DIHYDRO-, (Z)-', 'Olopatadin', 'Olopatadina', 'Olopatadinum', 'SR-01000763388', '11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid', 'OLOPATADINE [MI]', 'OLOPATADINE [VANDF]', 'SCHEMBL4668', 'OLOPATADINE [WHO-DD]', 'MLS006011811', 'BIDD:GT0285', 'DTXCID603390', 'GTPL7249', 'CHEMBL1189432', 'CHEBI:94593', 'R01AC08', 'S01GX09', '(E)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)aceticacid', 'JBIMVDZLSHOPLA-LSCVHKIXSA-N', 'HMS2089K10', '113805-63-3', 'BCP12203', 'BDBM50002096', 'AKOS005557129', 'AKOS025149450', 'AM84372', 'DB00768', 'HY-W062109', 'BS-42100', 'SMR004703490', 'CS-0053963', 'NS00000615', 'C07789', 'D08293', 'AB00698500-07', 'AB00698500-09', 'AB00698500-10', 'AB00698500_11', 'EN300-6482051', 'A803097', 'L000748', 'Q3267092', 'SR-01000763388-3', 'BRD-K37130586-003-01-3', 'BRD-K67637637-003-12-6', '(z)-11-(3-(dimethyl-amino)-propylidene)-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid', '[11-(3-Dimethylamino-propylidene)-6,11-dihydro-dibenzo[b,e]oxepin-2-yl]-acetic acid; hydrochloride', '2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;Olopatadine', '2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid', '2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid', 'OLOPATADINE HYDROCHLORIDE', '140462-76-6', 'OLOPATADINE HCl', 'Pataday', 'Allelock', 'Patanase', 'Pazeo', 'ALO4943A', 'Olopine', 'Patadine', 'Olopax', 'KW4679', 'KW-4679', 'ALO-4943A', 'Olopatadine (hydrochloride)', 'UNII-2XG66W44KF', 'Olopatadine (as hydrochloride)', '2XG66W44KF', '(Z)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid hydrochloride', 'DTXSID0046486', 'ALO 4943A', 'DE 114', 'DTXCID8026486', 'MFCD00875716', 'Olopatadine hydrochloride [USAN:USP]', 'Dibenz(b,e)oxepin-2-acetic acid, 11-(3-(dimethylamino)propylidene)-6,11-dihydro-, hydrochloride, (Z)-', '11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid hydrochloride', 'Dibenz(b,e)oxepin-2-acetic acid, 11-(3-dimethylamino)propylidene)-6,11-dihydro-, hydrochloride, (Z)-', 'Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, hydrochloride (1:1), (11Z)-', 'RYALTRIS COMPONENT OLOPATADINE HYDROCHLORIDE', 'OLOPATADINE HYDROCHLORIDE COMPONENT OF RYALTRIS', 'KW 4679', 'Olopatadine hydrochloride (USAN:USP)', 'OLOPATADINE HYDROCHLORIDE (MART.)', 'OLOPATADINE HYDROCHLORIDE [MART.]', '(Z)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)aceticacidhydrochloride', 'OLOPATADINE HYDROCHLORIDE (USP-RS)', 'OLOPATADINE HYDROCHLORIDE [USP-RS]', 'CAS-140462-76-6', 'Opatanol (TN)', 'OLOPATADINE HYDROCHLORIDE (USP MONOGRAPH)', 'OLOPATADINE HYDROCHLORIDE [USP MONOGRAPH]', 'Hydrochloride, Olopatadine', 'Olopatadine hydrochloride [USAN]', 'Once Daily Relief', 'Allelock (TN)', 'Patanol (TN)', 'Olopatadine Hydrochlorde', 'O-PPDS', 'Eye Allergy Itch Relief', 'NCGC00164623-01', 'SCHEMBL23213', 'CVS Eye Allergy Itch Relief', 'MLS001401465', 'Olopatadine Hydrochloride Nasal', 'CHEBI:31933', 'HY-B0426A', 'Olopatadine hydrochloride- Bio-X', 'PATADAY ONCE DAILY RELIEF', 'AL4943A', 'PATADAY TWICE DAILY RELIEF', 'ALO4943A;KW4679', 'PATADAY TWICE A DAY RELIEF', '1010110-90-3', 'EX-A1347', 'Olopatadine Hydrochloride Ophthalmic', 'Eye Allergy Itch and Redness Relief', 'Olopatadine hydrochloride (Opatanol)', 'Tox21_112242', 's2494', 'OLOPATADINE HYDROCHLORIDE [MI]', 'AKOS015895232', 'AKOS025149118', 'Olopatadine hydrochloride (JP17/USP)', 'Olopatadine Hydrochloride USP, 0.1%', 'Tox21_112242_1', 'BCP9001022', 'CCG-101141', 'CVS Eye Allergy Itch ReliefOnce Daily', 'KS-1228', 'NC00391', 'OLOPATADINE HYDROCHLORIDE [JAN]', 'CVS Eye Allergy Itch ReliefTwice Daily', 'NCGC00263532-01', 'OLOPATADINE HYDROCHLORIDE [VANDF]', '11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid, hydrochloride', 'BO164171', 'Eye Allergy Itch ReliefOnce Daily Relief', 'OLOPATADINE HYDROCHLORIDE [WHO-DD]', 'SMR000469220', 'Olopatadine hydrochloride, >=98% (HPLC)', 'OLOPATADINE HYDROCHLORIDE [EMA EPAR]', 'O0361', 'Olopatadine Hydrochloride Ophthalmic Solution', 'C72607', 'Clear Eyes Once Daily Eye Allergy Itch Relief', 'D01192', 'OLOPATADINE HYDROCHLORIDE [ORANGE BOOK]', 'A807652', 'EN300-19652056', 'EN300-25953569', 'Q-201511', 'SR-01000763388-4', 'Eye Allergy Itch and Redness ReliefTwice Daily Relief', 'Olopatadine Hydrochloride Ophthalmic SolutionOnce Daily', 'Q27255766', 'Olopatadine Hydrochloride Ophthalmic SolutionTwice Daily', 'Z2568665949', 'Olopatadine Hydrochloride Ophthalmic SolutionOnce Daily Relief', 'Olopatadine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(11-((1Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo(b,e)oxepin-2-yl)acetic acid monohydrochloride', '(11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid hydrochloride', '(Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydro-dibenz[b,e]oxepin-2-acetic acid hydrochloride', '2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid hydrochloride', '2-{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid hydrochloride', 'Olopatadine', 'Olopatadine (hydrochloride)', '140462-76-6']	337.167794	2.9082500000000007	positive	mcedrug	pluskal_fda_drugs_5005_L22_id
YQZNKYXGZSVEHI-VXKWHMMOSA-N	YQZNKYXGZSVEHI	CCOC(=O)C(Cc1ccc(F)cc1)NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1	CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1	Melphalan flufenamide	['Melphalan flufenamide', 'Melflufen', 'Prodrug J-1', 'Prodrug J 1', '380449-51-4', 'J-1 (prodrug)', 'J 1 (prodrug)', 'UNII-F70C5K4786', 'F70C5K4786', 'Melphalan flufenamide [USAN:INN]', 'WHO 9493', '380449-51-4 (free base)', 'J-1', 'L-Phenylalanine, 4-(bis(2-chloroethyl)amino)-l-phenylalanyl-4-fluoro-, ethyl ester', 'Ethyl (2S)-2-((2S)-2-amino-3-(4-(bis(2-chloroethyl)amino)phenyl)propanamido)-3-(4-fluorophenyl)propanoate', 'ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate', 'J1', 'MFF', 'ethyl (S)-2-((S)-2-amino-3-(4-(bis(2-chloroethyl)amino)phenyl)propanamido)-3-(4-fluorophenyl)propanoate', 'Melphalan flufenamide [INN]', 'Pepaxti', 'PRODRUG J1', 'J1 (PRODRUG)', 'CHEMBL4303060', 'SCHEMBL18239898', 'GTPL11605', 'DTXSID40191461', 'GLXC-25713', 'Melphalan flufenamide (USAN/INN)', 'MELPHALAN FLUFENAMIDE [USAN]', 'AKOS040752993', 'MELPHALAN FLUFENAMIDE [WHO-DD]', 'J 1', 'HY-105019', 'CS-0024709', 'D11865', 'Q27277739', 'Melflufen (hydrochloride)', '380449-54-7', 'Melphalan flufenamide', 'Melflufen (hydrochloride)', '380449-54-7']	497.164825	2.780070000000001	both	mcedrug	pluskal_fda_drugs_5005_L22_id
LKJPYSCBVHEWIU-UHFFFAOYSA-N	LKJPYSCBVHEWIU	CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1	bicalutamide	"['bicalutamide', '90357-06-5', 'Casodex', 'Cosudex', 'Calutide', 'ICI 176334', 'ICI-176334', 'Bicalutamide (CDX)', 'N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanamide', 'N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide', 'ICI 176,334', 'A0Z3NAU9DP', 'NSC-759816', 'DTXSID2022678', 'C18H14F4N2O4S', 'CHEMBL409', 'ICI176,334-1', 'DTXCID00209197', 'MFCD00869971', 'NSC722665', 'N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide', 'Kalumid', 'BICALUTAMIDE (MART.)', 'BICALUTAMIDE [MART.]', 'Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-', 'BICALUTAMIDE (USP-RS)', 'BICALUTAMIDE [USP-RS]', 'Raffolutil', 'BICALUTAMIDE (EP MONOGRAPH)', 'BICALUTAMIDE (USP IMPURITY)', 'BICALUTAMIDE [EP MONOGRAPH]', 'BICALUTAMIDE [USP IMPURITY]', 'BICALUTAMIDE (USP MONOGRAPH)', 'BICALUTAMIDE [USP MONOGRAPH]', 'PROPANAMIDE, N-(4-CYANO-3-(TRIFLUOROMETHYL)PHENYL)-3-((4-FLUOROPHENYL)SULFONYL)-2-HYDROXY-2-METHYL-, (+/-)-', 'SMR000466329', 'Casodex (TN)', 'CAS-90357-06-5', 'SR-01000759410', 'UNII-A0Z3NAU9DP', 'CHEBI:3090', 'bicalutamida', 'bicalutamidum', 'BRN 5364666', 'Bicadex', 'Bicalox', 'Bicamide', 'Bicatlon', 'Bicusan', 'Binabic', 'Calumid', 'Calutol', 'Ormandyl', 'Bical', 'Bypro', 'Bicalutamide (JAN/USP/INN)', 'Propanamide,', 'CCRIS 8728', 'HSDB 7655', 'NCGC00167487-01', '(RS)-bicalutamide', 'racemic bicalutamide', 'Bicalutamide [USAN:USP:INN:BAN]', '(+-)-bicalutamide', ""(+-)-4'-Cyano-alpha,alpha,alpha-trifluoro-3-((p-fluorophenyl)sulfonyl)-2-methyl-m-lactotoluidide"", 'KS-1161', 'Bicalutamide (Casodex)', 'CPD000466329', 'BICALUTAMIDE [MI]', 'BICALUTAMIDE [INN]', 'BICALUTAMIDE [JAN]', 'BICALUTAMIDE [HSDB]', 'BICALUTAMIDE [USAN]', 'SCHEMBL3611', ""4'-cyano-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methyl-3'-(trifluoromethyl)propionanilide"", 'BICALUTAMIDE [VANDF]', '-3-(4-fluorophenylsulfonyl)', 'MLS000759437', 'MLS001424047', 'Propanamide, N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methyl-, (+-)-', 'BICALUTAMIDE [WHO-DD]', '-2-hydroxy-2-methylpropanamide', 'GTPL2863', 'BDBM18525', 'CHEBI:91617', 'EX-A962', 'L02BB03', 'CHEBI:144093', 'BCPP000337', 'BICALUTAMIDE [ORANGE BOOK]', 'HMS2051B13', 'HMS2089N12', 'HMS2232H03', 'HMS3263M13', 'HMS3372K05', 'HMS3393B13', 'HMS3654K18', 'HMS3714P13', 'Pharmakon1600-01504827', 'AMY33430', 'BCP02110', 'Tox21_112488', 'Tox21_303560', 'Tox21_501026', 'NSC759816', 's1190', 'AKOS015895073', 'AC-4232', 'BCP9000408', 'CCG-100951', 'CCG-220876', 'CCG-222330', 'CS-1296', 'DB01128', 'LP01026', 'NC00201', 'NSC 759816', 'NSC-722665', 'SB17301', 'SDCCGSBI-0633779.P001', '4-cyano-3-trifluoromethyl-N-(3-p-fluorophenylsulfonyl-2-hydroxy-2-methylpropionyl)aniline', 'N-(4-cyano-3-(trifluoromethyl)phenyl)', 'NCGC00167977-01', 'NCGC00167977-02', 'NCGC00167977-03', 'NCGC00167977-09', 'NCGC00167977-20', 'NCGC00257459-01', 'NCGC00261711-01', 'HY-14249', 'B3206', 'FT-0618286', 'FT-0631069', 'FT-0663100', 'NS00000400', 'SW197581-4', 'Bicalutamide (CDX), >=98% (HPLC), powder', 'C08160', 'D00961', 'inverted exclamation markY98% (HPLC), powder', 'AB00639963-06', 'AB00639963-08', 'AB00639963-09', 'AB00639963_10', 'EN300-1715981', 'A803039', 'A843528', 'Q1988832', 'SR-01000759410-4', 'SR-01000759410-5', 'BRD-A29485665-001-03-7', 'Z2108698963', 'Bicalutamide, British Pharmacopoeia (BP) Reference Standard', 'Bicalutamide, European Pharmacopoeia (EP) Reference Standard', 'Bicalutamide, United States Pharmacopeia (USP) Reference Standard', ""4'-cyano-3-[(4- fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide"", ""4'-cyano-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide"", ""4'-Cyano-alpha,alpha,alpha-trifuloro-3-((p-fluorophenyl)sulfonyl)-2-methyl-m-lactotoluidide"", 'Bicalutamide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Bicalutamide, Pharmaceutical Secondary Standard; Certified Reference Material', ""(+-)-4'-Cyano-alpha,alpha,alpha-trifluoro-3-((p- fluorophenyl)sulfonyl)-2-methyl-m-lactotoluidide"", ""(+/-)-4'-CYANO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-3-((P-FLUOROPHENYL)SULFONYL)-2-METHYL-M-LACTOTOLUIDIDE"", '(+/-)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanamide', ""(RS)-4'-cyano-alpha',alpha',alpha',-trifluoro-3-(4-fluorophenylsulphonyl)-2-hydroxy-2-methylpropiono-m-toluidide"", 'N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methyl-N-phenylpropanamide', 'N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methylpropanamide', 'N-(4-Cyano-3-(trifluoromethyl)phenyl)3-3((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methyl-propanamide', 'N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanamide', 'N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methyl-2-oxidanyl-propanamide', 'N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorobenzene)sulfonyl]-2-hydroxy-2-methylpropanamide', 'N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropionamide', 'N-[4-cyano-3-trifluoromethyl-phenyl]-3-[4-fluorophenyl-sulfonyl]-2-hydroxy-2-methyl-propionamide', 'rac-N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanamide', 'bicalutamide', 'Bicalutamide', '90357-06-5']"	430.061041	2.281540000000001	negative	mcedrug	pluskal_fda_drugs_5005_L22_id
QWAXKHKRTORLEM-UGJKXSETSA-N	QWAXKHKRTORLEM	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1	SAQUINAVIR	['SAQUINAVIR', '127779-20-8', 'Fortovase', 'Invirase', 'Ro 31-8959', 'Saquinavirum', 'Ro 318959', 'CHEBI:63621', 'Ro-31-8959', 'UNII-L3JE09KZ2F', 'L3JE09KZ2F', 'Ro 31-8959/000', 'Sch 52852', 'HSDB 7161', 'SCH-52852', 'CHEMBL114', '(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide', 'DTXSID6044012', 'Saquinavir [USAN:USP:INN:BAN]', '(S)-N1-((2S,3R)-4-((3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl)-3-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carboxamido)succinamide', 'Ro-31-8959/000', 'SAQUINAVIR (MART.)', 'SAQUINAVIR [MART.]', 'ROC', 'SAQUINAVIR (USP IMPURITY)', 'SAQUINAVIR [USP IMPURITY]', 'Saquinivir', 'Saquinavir (USAN:USP:INN:BAN)', 'Fortovase(TM)', 'Fortovase (TN)', '(2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide', '(2s)-N-[(2s,3r)-4-[(2s,3s,4as,8as)-3-(Tert-Butylcarbamoyl)-3,4,4a,5,6,7,8,8a-Octahydro-1h-Isoquinolin-2-Yl]-3-Hydroxy-1-Phenyl-Butan-2-Yl]-2-(Quinolin-2-Ylcarbonylamino)butanediamide', '(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide', '(S)-N-((IS)-I-((1R)-2-((3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl)-1-hydroxyethyl)phenethyl)-2-quinaldamidosuccinamide', 'Butanediamide, N1-((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (2S)-', 'Butanediamide, N1-(3-(3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (3S-(2(1R*(R*),2S*),3alpha,4aalpha,8aalpha))-', 'Butanediamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2S)-', 'N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide', 'SMR000469157', 'Saquinavir [USAN]', 'Invirase(TM)(monomesylate)', 'Ro 31 8959', 'Saquinavir (JAN/USP/INN)', 'SQV', '1hxb', '2fgu', '2fgv', 'saquinaviri mesilas', '(2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide', '(S)-N-[(IS)-I-[(1R)-2-[(3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl]phenethyl]-2-quinaldamidosuccinamide', 'N(1)-((2S,3R)-4-((3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl)-3-hydroxy-1-phenylbutan-2-yl)-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide', 'Saquinavir- Bio-X', 'PLCG-SQV', 'NSC722663', 'NP-SQV', 'SAQUINAVIR [MI]', 'SAQUINAVIR [INN]', 'SAQUINAVIR [JAN]', 'Prestwick0_001114', 'Prestwick1_001114', 'Prestwick2_001114', 'Prestwick3_001114', 'SAQUINAVIR [HSDB]', 'SAQUINAVIR [VANDF]', 'SCHEMBL6881', 'SAQUINAVIR [WHO-DD]', 'SAQUINAVIR [WHO-IP]', 'BIDD:PXR0010', 'BDBM519', 'BSPBio_001248', 'MLS001195635', 'MLS001304735', 'BIDD:GT0323', 'SAQUINAVIR [EMA EPAR]', 'SPBio_003114', 'BPBio1_001373', 'GTPL4813', 'DTXCID4024012', 'SAQUINAVIR [ORANGE BOOK]', 'J05AE01', 'QWAXKHKRTORLEM-UGJKXSETSA-N', 'HMS2232L04', 'SAQUINAVIRUM [WHO-IP LATIN]', '(S)-N-', 'BDBM50213021', 'MFCD00866925', 'AKOS000280831', 'CS-1180', 'DB01232', 'MRF-0000273', 'NCGC00091469-02', 'NCGC00091469-15', 'AC-26377', 'BS164390', 'Fortovase; SAQUINAVIR; RO 31-8959', 'HY-17007', 'Ro-318959000', 'AB00514056', 'NS00007140', 'D00429', 'EN300-19767269', 'Q422654', 'BRD-K09963420-066-03-4', '-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide', '(2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1', '(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide', '(3S-(2(1R*(R*),2S*),3I,4athetav,8athetav))-N(sup 1)-(3-(3-(((1,1-Dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)butanediamide', '(S)-N-((.ALPHA.S)-.ALPHA.-((1R)-2-((3S,4AS,8AS)-3-(TERT-BUTYLCARBAMOYL)OCTAHYDRO-2(1H)-ISOQUINOLYL)-1-HYDROXYETHYL)PHENETHYL)-2-QUINALDAMIDOSUCCINAMIDE', '(S)-N-((alphaS)-alpha-((1R)-2-((3S,4AS,8AS)-3-(TERT-BUTYLCARBAMOYL)OCTAHYDRO-2(1H)-ISOQUINOLYL)-1-HYDROXYETHYL)PHENETHYL)-2-QUINALDAMIDOSUCCINAMIDE', 'BUTANEDIAMIDE, N(SUP 1)-(3-(3-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)OCTAHYDRO-2(1H)-ISOQUINOLINYL)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-2-((2-QUINOLINYLCARBONYL)AMINO)-, (3S-(2(1R*(R*),2S*),3.ALPHA.,4A.BETA.,8A.BETA.))-', 'BUTANEDIAMIDE, N(SUP 1)-(3-(3-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)OCTAHYDRO-2(1H)-ISOQUINOLINYL)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-2-((2-QUINOLINYLCARBONYL)AMINO)-, (3S-(2(1R*(R*),2S*),3alpha,4Abeta,8Abeta))-', 'cis-N-tert-Butyldecahydro-2-((2R,3S)-2-hydroxy-4-phenyl-3-((N-(2-quinolylcarbonyl)-L-asparaginyl)amino)butyl)-(3S,4aS,8aS)-isoquinoline-3-carboxamide', 'N-tert.butyl-decahydro -2- [2(R)-hydroxy-4-phenyl-3(S)-[[N-(2-quinolylcarbonyl) -L-asparaginyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide', 'N-tert.butyl-decahydro-2-[2(R)-hydroxy-4-phenyl-3(S)-[[N-(2-quinolylcarbonyl)-L-asparaginyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide', 'N-tert.butyl-decahydro-2[2(R)-hydroxy-4-phenyl-3-(S)-[[N-(2-quinolylcarbonyl)-L-asparaginyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide', 'N~1~-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide', 'SAQUINAVIR', 'Saquinavir', '127779-20-8']	670.384269	2.554560000000003	both	mcedrug	pluskal_fda_drugs_5005_L22_id
SNUDIPVBUUXCDG-QHSBEEBCSA-N	SNUDIPVBUUXCDG	CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12	Tebipenem pivoxil	['Tebipenem pivoxil', '161715-24-8', 'Orapenem', 'TBPM-PI', 'L-084', 'ME1211', 'LJC 11,084', '2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'LJC-11084', 'ME-1211', '95AK1A52I8', 'Tebipenem [INN]', '(4R,5S,6S)-(Pivaloyloxy)methyl 3-((1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (4R,5S,6S)-', 'Tebipenem pivoxil (L-084)', 'Tebipenem pivoxil [INN]', 'Tebipenem pivoxil(L-084)', 'UNII-95AK1A52I8', 'Orapenem (TN)', '1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 3-((1-(4,5-DIHYDRO-2-THIAZOLYL)-3-AZETIDINYL)THIO)-6-((1R)-1-HYDROXYETHYL)-4-METHYL-7-OXO-, (2,2-DIMETHYL-1-OXOPROPOXY)METHYL ESTER, (4R,5S,6S)-', 'L084', 'MLS006011128', 'SCHEMBL305541', 'TEBIPENEM PIVOXIL [MI]', 'Tebipenem pivoxil [USAN:INN]', 'TEBIPENEM PIVOXIL [JAN]', 'CHEMBL2107486', 'TEBIPENEM PIVOXIL [USAN]', 'GTPL10864', 'DTXSID00167228', 'CHEBI:135799', 'TEBIPENEM PIVOXIL [WHO-DD]', 'EX-A1256', 'HY-B0396', 'WHO 7924', 'Tebipenem pivoxil (JAN/USAN/INN)', 'LJC 11084', 'MFCD17215369', 's2159', 'AKOS015899532', 'CCG-269673', 'LJC-11,084', 'NCGC00346570-01', 'NCGC00346570-04', '(pivaloyloxy)methyl (4R,5S,6S)-3-((1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '[(4R,5S,6S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate', 'AC-22712', 'AS-75334', 'L-084;ME1211', 'SMR004702908', '1ST169326', 'L 084', 'C73086', 'D09598', 'AB01566835_01', 'A854567', 'Q1623593', '(2,2-Dimethylpropanoyloxy)methyl (4R,5S,6S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-\\ 3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-\\ azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '(4R,5R,6S)-3-((1-(4,5-Dihydro-2-thiazolyl)-3-azetidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid (2,2-dimethyl-1-oxopropoxy) methyl ester', '(4R,5S,6S)-(Pivaloyloxy)methyl3-((1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '[(2,2-Dimethylpropanoyl)oxy]methyl (4R,5S,6S)-3-{[1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'Tebipenem pivoxil', 'Tebipenem pivoxil', '161715-24-8']	497.165428	1.6656999999999995	both	mcedrug	pluskal_fda_drugs_5005_M3_id
QAIPRVGONGVQAS-DUXPYHPUSA-N	QAIPRVGONGVQAS	O=C(O)C=Cc1cc(O)c(O)cc1	O=C(O)/C=C/c1cc(O)c(O)cc1	caffeic acid	"['caffeic acid', '3,4-Dihydroxycinnamic acid', '331-39-5', 'trans-caffeic acid', '501-16-6', '3-(3,4-dihydroxyphenyl)acrylic acid', '3,4-Dihydroxybenzeneacrylic acid', '(E)-3-(3,4-dihydroxyphenyl)acrylic acid', '(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid', '3-(3,4-Dihydroxyphenyl)-2-propenoic acid', '(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid', 'Caffeicacid', 'Cinnamic acid, 3,4-dihydroxy-', '2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-', '4-(2-Carboxyethenyl)-1,2-dihydroxybenzene', 'trans-Caffeate', 'CCRIS 847', 'NSC 57197', '3,4-Dihydroxy-trans-cinnamate', '3-(3,4-Dihydroxyphenyl)propenoic acid', '(E)-3,4-dihydroxycinnamic acid', 'HSDB 7088', 'UNII-U2S3A33KVM', ""4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene"", '2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)-', '71693-97-5', 'EINECS 206-361-2', 'U2S3A33KVM', 'NSC-57197', 'Caffeate', 'NSC-623438', 'CHEBI:16433', 'AI3-63211', 'trans-3,4-Dihydroxycinnamic Acid', '3-(3,4-Dihydroxy phenyl)-2-propenoic acid', 'NSC57197', '331-89-5', 'CHEMBL145', '3-(3,4-dihydroxyphenyl)prop-2-enoic acid', 'MLS000069738', 'CHEBI:36281', 'MFCD00004392', 'NSC623438', '2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (2E)-', 'SMR000058214', '(2E)-3-(3,4-dihydroxyphenyl)acrylic acid', 'CAFFEIC ACID (IARC)', 'CAFFEIC ACID [IARC]', 'Caffeic acid - Natural', 'SR-01000000203', 'caffeic acid, (E)-isomer', 'DTXSID5020231', 'caffeic-acid', 'Caffeic acid pure', 'Caffeic acid, 1', 'Caffeic acid 1000 microg/mL in Acetone', '3,4-dihydroxycinnamic acid (caffeic acid)', 'Caffeic Acid,(S)', 'Caffeic Acid1507', 'Caffeic acid, trans-', '3,4-dihydroxycinnamate', 'CAFFEIC ACID natural', 'Opera_ID_1700', 'CAFFEIC ACID [MI]', 'CAFFEIC ACID [DSC]', 'Cinnamic acid,4-dihydroxy-', '3,4-Dihydroxycinnamic acid, predominantly trans', 'CAFFEIC ACID [HSDB]', 'CAFFEIC ACID [INCI]', '3,4-Dihydroxybenzeneacrylate', 'SCHEMBL23358', 'MLS001076493', 'MLS002207132', 'MLS002222302', 'MLS006011849', 'BIDD:ER0456', 'DTXCID10231', 'SPECTRUM1503987', 'CAFFEIC ACID [WHO-DD]', '2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)-', '3,4-Dihydroxycinnamate, XVII', 'BDBM4375', 'cid_689043', 'GTPL5155', 'AMY3943', 'Trans 3,4-Dihydroxycinnamic acid', 'DTXSID901316055', 'HMS2235G09', 'HMS3260J17', 'HMS3649O17', 'BCP28271', 'HY-N0172', 'Tox21_200648', 'Tox21_500208', 'Caffeic Acid - CAS 331-39-5', 'CCG-38895', 's2277', 'Caffeic acid, >=98.0% (HPLC)', '2-Propenoic acid,4-dihydroxyphenyl)-', 'AKOS000144463', 'AC-8006', 'CS-8205', 'DB01880', 'LP00208', 'SDCCGMLS-0002982.P003', 'SDCCGSBI-0050196.P004', 'NCGC00017364-04', 'NCGC00017364-05', 'NCGC00017364-06', 'NCGC00017364-07', 'NCGC00017364-08', 'NCGC00017364-09', 'NCGC00017364-10', 'NCGC00017364-11', 'NCGC00017364-12', 'NCGC00017364-13', 'NCGC00017364-22', 'NCGC00022654-03', 'NCGC00022654-04', 'NCGC00022654-05', 'NCGC00022654-06', 'NCGC00022654-07', 'NCGC00022654-08', 'NCGC00022654-09', 'NCGC00258202-01', 'NCGC00260893-01', 'NCGC00263641-01', '(E)-3-(3,4-dihydroxyphenyl)acrylicacid', 'AS-10895', 'BP-30112', 'CAS-331-39-5', 'SMR004703501', 'XC164210', ""4-(2'Carboxyvinyl)-1,2-dihydroxybenzene"", 'Caffeic acid, purum, >=95.0% (HPLC)', 'HY-121231', 'AB00490047', 'CS-0081280', 'EU-0100208', 'NS00010313', 'SW197202-3', '2-Morpholin-4-yl-isonicotinicacidhydrochloride', '2-Propenoic acid, 3-(3,4-dihdroxyphenyl)-', '(E)-3-(3,4-dihydroxyphenyl)prop-2-enoicacid', 'C 0625', 'C-1500', 'C01197', 'C01481', 'EN300-1067793', '(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid', 'A851723', 'CAFFEIC ACID (CONSTITUENT OF BLACK COHOSH)', 'Q414116', 'SR-01000000203-2', 'SR-01000000203-6', 'SR-01000000203-7', 'SR-01000000203-8', 'BRD-K09900591-001-06-9', 'SR-01000000203-13', 'CAFFEIC ACID (CONSTITUENT OF BLACK COHOSH) [DSC]', 'F3096-1708', 'Z240113804', '8B3E4DA7-F3B0-4972-A315-2E387071737F', 'trans-Caffeic acid, certified reference material, TraceCERT(R)', 'Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'Caffeic acid, United States Pharmacopeia (USP) Reference Standard', 'Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC), powder, light beige', 'InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2', 'caffeic acid', 'Caffeic acid', '331-39-5']"	180.042259	0.2160699999999999	negative	mcedrug	pluskal_fda_drugs_5005_M3_id
QXHHHPZILQDDPS-UHFFFAOYSA-N	QXHHHPZILQDDPS	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1	Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1	tioconazole	['tioconazole', '65899-73-2', 'Vagistat', 'Trosyd', 'Vagistat-1', 'Trosyl', 'Fungibacid', 'Tioconazolum', 'Zoniden', 'Gyno-trosyd', 'Tioconazol', 'UK-20349', 'Tioconazol [INN-Spanish]', 'Tioconazolum [INN-Latin]', 'Tz-3', 'New Straitus', '(+-)-Tioconazole', 'UK 20349', 'UK-20,349', 'EINECS 265-973-8', 'NSC-759169', '1-(2-((2-chlorothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'BRN 0573867', 'DTXSID3046619', 'UNII-S57Y5X1117', 'S57Y5X1117', '(+-)-1-(2,4-Dichloro-beta-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole', 'DTXCID1026619', 'CHEBI:77898', '1-(2,4-Dichloro-(beta-(2-chloro-3-thenyl)oxy)phenethyl)imidazole', '5-23-04-00324 (Beilstein Handbook Reference)', '1H-Imidazole, 1-(2-((2-chloro-3-thienyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-', 'MFCD00057276', '1-{2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', 'NSC 759169', 'Tioconazole [USAN:USP:INN:BAN:JAN]', 'NCGC00167430-01', 'Tioconazol (INN-Spanish)', 'Tioconazolum (INN-Latin)', '1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole', 'TIOCONAZOLE (MART.)', 'TIOCONAZOLE [MART.]', 'TIOCONAZOLE (USP-RS)', 'TIOCONAZOLE [USP-RS]', 'TIOCONAZOLE (EP MONOGRAPH)', 'TIOCONAZOLE (USP IMPURITY)', 'TIOCONAZOLE [EP MONOGRAPH]', 'TIOCONAZOLE [USP IMPURITY]', 'TIOCONAZOLE (USP MONOGRAPH)', 'TIOCONAZOLE [USP MONOGRAPH]', '1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', '1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'Tioconazole (USAN:USP:INN:BAN:JAN)', 'SMR001550005', 'CAS-65899-73-2', 'Vagistat-1 (TN)', '1-[(2S)-2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'SR-05000001939', 'tioconazolo', 'Thioconazole', 'rac-tioconazole', 'Tioconazole (JAN/USP/INN)', 'Tioconazole 1', 'Leader Ticonazole', 'Tioconazole1 Day', '1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', '1H-Imidazole, 1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-', 'racemic tioconazole', '(RS)-tioconazole', '1-(2,4-Dichloro-beta-((2-chloro-3-thenyl)-oxy)phenethyl)imidazole', 'Tioconazole; 1-[(2RS)-2-[(2-Chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', '1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'Tioconazole, 97%', 'basic care tioconazole', 'Sunmark Tioconazole 1', 'Topcare Tioconazole 1', 'CareOne Tioconazole 1', 'Equaline Tioconazole 1', 'dg health tioconazole 1', 'good sense tioconazole 1', 'TIOCONAZOLE [MI]', 'TIOCONAZOLE [INN]', 'TIOCONAZOLE [JAN]', '(.+/-.)-Tioconazole', 'Equate Tioconazole 1 Day', 'Up and Up Tioconazole 1', 'TIOCONAZOLE [INCI]', 'TIOCONAZOLE [USAN]', 'TIOCONAZOLE [VANDF]', 'SCHEMBL41354', 'Signature Care Tioconazole 1', 'TIOCONAZOLE [WHO-DD]', 'MLS003899209', 'MLS004712040', 'MLS006010907', 'MONISTAT TIOCONAZOLE 1', 'tioconazole 11 dose treatment', 'TIOCONAZOLEOintment 6.5%', 'CHEBI:9604', 'CHEMBL1200438', 'D01AC07', 'G01AF08', 'TIOCONAZOLE [ORANGE BOOK]', 'Tioconazole for system suitability', 'HMS2090B12', 'HMS2093P11', 'HMS3655K22', 'HMS3712I10', 'Pharmakon1600-01505581', 'AMY32535', 'HY-B0319', 'Tox21_112434', 'BDBM50370218', 'DL-515', 'NSC759169', 's1910', 'AKOS015906500', 'Tox21_112434_1', 'CCG-213487', 'DB01007', 'KS-5114', '(+-)-1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole', 'NCGC00167430-02', 'NCGC00167430-03', 'NCGC00167430-04', 'AC-13425', 'AC-31721', 'SBI-0206824.P001', 'FT-0630756', 'NS00010049', 'SW198590-2', 'C08082', 'D00890', 'D83125', 'AB01275523-01', 'AB01275523_02', 'AB01275523_03', 'Tioconazole, VETRANAL(TM), analytical standard', 'A835270', 'Q260326', 'SR-05000001939-1', 'SR-05000001939-2', 'BRD-A33084557-001-01-7', 'Z2520891696', 'Tioconazole, United States Pharmacopeia (USP) Reference Standard', '1-[2,4-Dichloro-.beta.-[(2-chloro-3-thenyl)-oxy]phenethyl]imidazole', '(.+/-.)-1-(2,4-Dichloro-.beta.-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole', '1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole #', 'rac-1-(2-((2-chloro-3-thienyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Tioconazole for system suitability, European Pharmacopoeia (EP) Reference Standard', 'tioconazole', 'Tioconazole', '65899-73-2']	385.981417	5.753480000000003	positive	mcedrug	pluskal_fda_drugs_5005_M3_id
COVZYZSDYWQREU-UHFFFAOYSA-N	COVZYZSDYWQREU	CS(=O)(=O)OCCCCOS(C)(=O)=O	CS(=O)(=O)OCCCCOS(C)(=O)=O	busulfan	['busulfan', '55-98-1', 'Myleran', 'Busulphan', 'Sulphabutin', 'Leucosulfan', 'Busulfex', 'Myelosan', 'Myeloleukon', 'Mielucin', 'Misulban', 'Sulfabutin', 'Citosulfan', 'Mitostan', 'Mylecytan', 'Mablin', 'Mielevcin', 'Milecitan', 'Mielosan', 'Mileran', '1,4-Dimesyloxybutane', '1,4-BUTANEDIOL DIMETHANESULFONATE', 'butane-1,4-diyl dimethanesulfonate', 'Buzulfan', 'Myeleukon', 'Busulfanum', 'Myelosanum', '1,4-Dimethanesulfonoxybutane', 'Busilvex', 'Busulfano', '1,4-Butanediol, dimethanesulfonate', 'Tetramethylene dimethane sulfonate', '1,4-Bis(methanesulfonoxy)butane', '1,4-Butanediol dimethylsulfonate', 'Busulphane', 'Mitosan', '1,4-Dimethylsulfonyloxybutane', 'GT 41', 'NCI-C01592', '1,4-Dimethanesulfonyloxybutane', '1,4-Dimethylsulfonoxybutane', '1,4-Bis(methanesulfonyloxy)butane', 'CB 2041', 'Tetramethylene bis(methanesulfonate)', 'Methanesulfonic acid, tetramethylene ester', 'NSC-750', '1,4-Butanediol dimethanesulphonate', '4-methylsulfonyloxybutyl methanesulfonate', 'AN 33501', '1,4-Dimethanesulphonyloxybutane', 'GT 2041', '1,4-Butanediyl dimethanesulfonate', 'NSC 750', 'Tetramethylenester kyseliny methansulfonove', '1,4-Butanediol, dimethanesulphonate', 'C.B. 2041', 'X 149', 'Bisulfex', 'NSC750', 'CHEBI:28901', 'Busulfex IV', 'Tetramethylene bis[methanesulfonate]', 'G1LN9045DK', 'DTXSID3020910', '1,4-Bis[methanesulfonoxy]butane', '2041 C. B.', 'MFCD00007562', 'G.T. 41', 'DTXCID10910', 'BUSULFAN FRESENIUS KABI', '4-(methanesulfonyloxy)butyl methanesulfonate', 'NCGC00090905-06', 'BUSULFAN (IARC)', 'BUSULFAN [IARC]', 'TETRAMETHYLENE DI(METHANESULFONATE)', 'BUSULFAN (MART.)', 'BUSULFAN [MART.]', 'Busulfanum [INN-Latin]', 'Busulfano [INN-Spanish]', 'BUSULFAN (EP IMPURITY)', 'BUSULFAN [EP IMPURITY]', 'BUSULFAN (EP MONOGRAPH)', 'BUSULFAN [EP MONOGRAPH]', 'BUSULFAN (USP MONOGRAPH)', 'BUSULFAN [USP MONOGRAPH]', 'Methanesulfonic', 'CAS-55-98-1', 'CCRIS 418', 'SR-01000765405', 'EINECS 200-250-2', 'BRN 1791786', 'UNII-G1LN9045DK', 'Bussulfam', 'Joacamine', 'Misulfan', 'AI3-25012', 'Busulfan;', 'Busulfan/Myleran', 'Busulfan [USP:INN:BAN:JAN]', 'HSDB 7605', 'Tetramethylenester kyseliny methansulfonove [Czech]', 'Prestwick_989', '(1,4-Bis(methanesulfonyloxy)butane)', 'Tetramethylene {bis[methanesulfonate]}', 'Spectrum_000092', 'BUSULFAN [HSDB]', 'BUSULFAN [INN]', 'BUSULFAN [JAN]', '2041 C.B.', 'BUSULFAN [MI]', 'BUSULFAN [VANDF]', 'Spectrum2_000067', 'Spectrum3_000320', 'Spectrum4_000259', 'Spectrum5_000928', 'BUSULFAN [WHO-DD]', 'BUSULFAN [WHO-IP]', 'CHEMBL820', 'NCIMech_000192', 'SCHEMBL4373', 'BUSULFAN [EMA EPAR]', 'MYELOSANUM [WHO-IP]', 'WLN: WS1&O4OSW1', 'BSPBio_001920', 'KBioGR_000698', 'KBioSS_000512', '1,4-Dimethanesulphonoxybutane', 'MLS001076666', '1,4-Dimethylsulphonoxy-butane', 'Busulfan (Myleran, Busulfex)', 'DivK1c_000847', 'SPECTRUM1500152', 'Busulfan (JP17/USP/INN)', 'SPBio_000253', 'Tetramethylenedimethanesulfonate', 'BUSULFAN [ORANGE BOOK]', 'GTPL7136', '1,4-di(methylsulfonyloxy)butane', 'COVZYZSDYWQREU-UHFFFAOYSA-', 'HMS502K09', 'KBio1_000847', 'KBio2_000512', 'KBio2_003080', 'KBio2_005648', 'KBio3_001420', '1,4-Bis(methanesulphonoxy)butane', '1,4-di(methanesulfonyloxy)butane', 'butane-1,4-diyldimethanesulfonate', 'L01AB01', '1, 4-Bis(methanesulfonoxy)butane', '1,4-BUTANEDIOL DIMESYLATE', 'BUSULFANUM [WHO-IP LATIN]', 'NINDS_000847', 'GT-41', 'HMS1920I07', 'HMS2091O09', 'HMS2233H04', 'HMS3259G15', 'HMS3370E11', 'HMS3655A21', 'HMS3712A20', 'Pharmakon1600-01500152', 'AMY33355', 'HY-B0245', 'Tetramethylene bis(methanesulphonate)', 'Tox21_111038', 'Tox21_201848', 'Tox21_300318', '1, {4-Bis[methanesulfonoxy]butane}', '2041CB', 'AC-198', 'BDBM50237623', 'CCG-35458', 'NSC755916', 's1692', 'AKOS003614975', 'Tox21_111038_1', 'CB-2041', 'DB01008', 'KS-5212', 'NC00498', 'NSC-755916', 'IDI1_000847', 'methanesulfonic acid tetramethylene ester', '1,4-Bitanediol Dimethanesulfonate Esters', 'NCGC00090905-01', 'NCGC00090905-02', 'NCGC00090905-03', 'NCGC00090905-04', 'NCGC00090905-05', 'NCGC00090905-07', 'NCGC00090905-08', 'NCGC00090905-09', 'NCGC00090905-10', 'NCGC00090905-11', 'NCGC00090905-12', 'NCGC00254038-01', 'NCGC00259397-01', 'NCI60_041640', 'SMR000058613', 'SY029743', 'WR-19508', 'Methanesulphonic acid, tetramethylene ester', 'SBI-0051300.P003', 'B1022', 'NS00010142', 'SW198555-3', 'C06862', 'D00248', 'D88731', 'EN300-118686', '4-[(Methylsulfonyl)oxy]butyl methanesulfonate #', 'AB00051929-10', 'AB00051929-11', 'AB00051929_12', 'AB00051929_14', 'Busulfan, analytical standard, for drug analysis', 'Busulfan; Butane-1,4-diyl di(methanesulfonate)', 'Q348922', 'SR-01000765405-2', 'SR-01000765405-3', 'SR-01000765405-7', 'Busulfan, European Pharmacopoeia (EP) Reference Standard', 'Z276508890', 'InChI=1/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3', '129316-96-7', 'BUS', 'busulfan', 'Busulfan', '55-98-1']	246.02318	-0.2809999999999997	missing	mcedrug	pluskal_fda_drugs_5005_M3_id
JGPMMRGNQUBGND-UHFFFAOYSA-N	JGPMMRGNQUBGND	COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O	COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O	idebenone	"['idebenone', '58186-27-9', '2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione', 'Idebenona', 'Idebenonum', 'Sovrima', 'hydroxydecyl ubiquinone', 'CV 2619', 'CV-2619', 'Oristar hdu', 'BRN 2001459', '6-(10-Hydroxydecyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone', 'CHEBI:31687', '2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone', 'NSC-759228', 'HB6PN45W4J', '2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione', '2,5-Cyclohexadiene-1,4-dione, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-', '2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone', 'DTXSID0040678', 'Raxone', '5,6-DIMETHOXY-2-(10-HYDROXYDECYL)-3-METHYL-1,4-BENZOQUINONE', 'MFCD00274552', 'NCGC00160514-01', '2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylbenzo-1,4-quinone', 'Idebenone [INN:JAN]', '2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-(trideuteriomethoxy)cyclohexa-2,5-diene-1,4-dione', 'Idebenonum [Latin]', 'Idebenona [Spanish]', 'DTXCID8020678', ""2,3-dimethoxy-5-methyl-6-(10'-hydroxydecyl)-1,4-benzoquinone"", '2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methyl-1,4-benzoquinone', 'SMR000466364', 'CAS-58186-27-9', 'SR-01000759378', 'UNII-HB6PN45W4J', 'Cerestabon', 'Catena', 'Mnesis', 'Avan', 'Idebenone- Bio-X', 'Raxone (TN)', 'IDEBENONE [INN]', 'IDEBENONE [JAN]', 'IDEBENONE [MI]', 'IDEBENONE [USAN]', 'IDEBENONE [MART.]', 'IDEBENONE [WHO-DD]', 'SNT-MC17', 'SCHEMBL28320', 'IDEBENONE [EMA EPAR]', 'Idebenone (JAN/USAN/INN)', 'MLS000759487', 'MLS001032035', 'MLS001424002', 'MLS006011882', 'Idebenone, analytical standard', 'CHEMBL252556', 'QSA-10', 'Idebenone, >=98% (HPLC)', 'FR114', 'HMS2051O06', 'HMS2089D08', 'HMS3393O06', 'HMS3656K22', 'HMS3713A10', 'HMS3884B12', 'Pharmakon1600-01505755', 'BCP09116', 'HY-N0303', 'STR09227', 'Tox21_111864', 'BDBM50505498', 'NSC759228', 's2605', 'HYDROXYDECYL UBIQUINONE [INCI]', '2,5-Cyclohexadiene-1,4-dione, 5,6-dimethoxy-2-(10-hydroxydecyl)-3-methyl-', 'AKOS005622577', 'Tox21_111864_1', 'AC-4337', 'CCG-100846', 'KS-5193', 'NC00096', 'NSC 759228', 'SB19130', 'NCGC00160514-02', 'NCGC00160514-03', 'BI164565', 'SY051193', 'SBI-0207024.P001', 'I0848', 'SW219495-1', 'D01750', 'H10427', 'AB00639997-04', 'AB00639997-06', 'AB00639997_07', 'AB00639997_08', 'EN300-7359600', 'A-68500', 'Q4197874', 'SR-01000759378-4', 'SR-01000759378-5', 'SR-01000759378-6', 'BRD-K37516142-001-01-4', '2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methylbenzoquinone', 'Z2216898922', '2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methyl-1,4benzoquinone', 'idebenone', 'Idebenone', '58186-27-9']"	338.209324	3.4623000000000026	positive	mcedrug	pluskal_fda_drugs_5005_M3_id
VDJHFHXMUKFKET-WDUFCVPESA-N	VDJHFHXMUKFKET	CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C	C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	Ingenol mebutate	"['Ingenol mebutate', 'Ingenol 3-angelate', 'Picato', '3-Angeloylingenol', '3-Ingenyl angelate', 'PEP-005', 'PEP005', '75567-37-2', 'Ingenol-3-angelate', 'PEP 005', 'Euphorbia factor H1', 'Euphorbia factor An1', 'ingenoli mebutas', ""mebutate d'ingenol"", 'mebutato de ingenol', 'UNII-7686S50JAH', '7686S50JAH', 'Ingenol mebutate [USAN]', 'AGN 204332', 'CHEBI:66913', 'HSDB 8308', '(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[E][10]annulen-6-yl (2Z)-2-methylbut-2-enoate', 'Ingenol mebutate (USAN)', '2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (2Z)-', 'I3A', 'INGENOL MEBUTATE (MART.)', 'INGENOL MEBUTATE [MART.]', '(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-Dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a- methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl (2Z)-2-methylbut-2-enoate', '[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate', 'Picato (TN)', 'Ingenol mebutate [USAN:INN]', 'ingenol-mebutate', 'Ingenol mebutato', '[dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] (Z)-2-methylbut-2-enoate', '(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta(a)cyclopropa(E)(10)annulen-6-yl (2Z)-2-methylbut-2-enoate', 'INGENOL MEBUTATE [MI]', 'INGENOL MEBUTATE [INN]', 'GTPL7443', 'SCHEMBL2526605', 'CHEMBL1863513', 'INGENOL MEBUTATE [VANDF]', 'D06BX02', 'CHEBI:228675', 'INGENOL MEBUTATE [WHO-DD]', 'VDJHFHXMUKFKET-WDUFCVPESA-N', 'DTXSID301025610', 'C25H34O6', 'AGN204332', 'BDBM50470108', 'HB0482', 'LMFA07010911', 'AKOS024457952', 'INGENOL MEBUTATE [ORANGE BOOK]', 'DB05013', 'Ingenol-3-angelate, >=95% (HPLC)', 'AS-79013', 'NS00018295', 'D09393', 'Q426386', '(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-Dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[E]cyclodecen-6-yl (2Z)-2-methylbut-2-enoate', '(2Z)-2-Methyl-2-butenoic acid (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2 ,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydro xymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-metha nocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester', '(2Z)-2-Methyl-2-butenoic acid (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester', '2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta', 'Ingenol mebutate', 'Ingenol Mebutate', '75567-37-2']"	430.235539	2.3323	both	mcedrug	pluskal_fda_drugs_5005_M3_id
BBAWEDCPNXPBQM-GDEBMMAJSA-N	BBAWEDCPNXPBQM	CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1	Telaprevir	['Telaprevir', '402957-28-2', 'VX-950', 'Incivek', 'Incivo', 'Telaprevir (VX-950)', 'MP-424', 'VX 950', 'Telavic', 'LY-570310', 'S-Telaprevir', 'MP 424', 'VRT 111950', 'VRT-111950', 'VX950 cpd', 'LY 570310', 'UNII-655M5O3W0U', 'CHEBI:68595', 'HSDB 8125', '655M5O3W0U', 'CHEMBL231813', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide', 'DTXSID40193304', '(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide', 'TELAPREVIR (MART.)', 'TELAPREVIR [MART.]', '(1S,3aR,6aS)-(2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-((1S)-1-((cyclopropylamino)oxoacetyl)butyl)octahydrocyclopenta(c)pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-6-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)-octahydrocyclopenta[c]pyrrole-1-carboxamide', 'Cyclopenta(c)pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-((1S)-1-((cyclopropylamino)oxoacetyl)butyl)octahydro-, (1S,3aR,6aS)-', '569364-34-7', 'Telaprevir [USAN:INN]', 'telaprevirum', 'Incivek(TM)', '(1S,3aR,6aS)-2-((2S)-2-(((2S)-2-cyclohexyl-2-((pyrazin-2-ylcarbonyl)amino)acetyl)amino)-3,3-dimethylbutanoyl)-N-((3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta(c)pyrrole-1-carboxamide', '(1S,3AR,6AS)-2-((2S)-2-(((2S)-CYCLOHEXYL((PYRAZINYLCARBONYL)AMINO)ACETYL)AMINO)-3,3-DIMETHYLBUTANOYL)-N-((1S)-1-((CYCLOPROPYLAMINO)OXOACETYL)BUTYL) OCTAHYDROCYCLOPENTA(C)PYRROLE-1-CARBOXAMIDE', '(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-Cyclohexyl[(pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[(cyclopropylamino)oxoacetyl]butyl] octahydrocyclopenta[c]pyrrole-1-carboxamide', 'Incivek (TN)', 'Incivo (TN)', 'Telaprevir,VX-950', 'TELAPREVIR [MI]', 'TELAPREVIR [INN]', 'TELAPREVIR [JAN]', '(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-1-carboxamide', 'TELAPREVIR [USAN]', 'VX-950 (Telaprevir)', 'TELAPREVIR [VANDF]', 'TELAPREVIR [WHO-DD]', 'SCHEMBL183996', 'Telaprevir (JAN/USAN/INN)', 'GTPL7871', 'TELAPREVIR [ORANGE BOOK]', 'DTXCID10115795', 'EX-A006', 'J05AP02', '(1S,3aR,6aS)-2-', 'BBAWEDCPNXPBQM-GDEBMMAJSA-N', 'AIDS213006', 'AIDS-213006', 'BDBM50326056', 'FD7166', 'MFCD11616089', 's1538', 'VRT111950', 'AKOS005145815', 'CCG-270366', 'CS-0285', 'DB05521', 'NCGC00346545-03', '(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide', 'AS-16995', 'HY-10235', 'WO-00218369', 'D09012', 'EN300-26212550', 'Q408557', 'Q-101417', 'Z2235802141', '(1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((2S)-2-((2S)-2-Cyclohexyl-2-((pyrazin-2-ylcarbonyl)amino)acetylamino)-3,3-dimethylbutanoyl)-N-((3S)-1-cyclopropylamino-1,2-dioxohexan-3-yl)octahydrocyclopenta(c)pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxo-hexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cydopropylamino)-1,2-dioxo-hexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-3-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)-octahydrocyclopenta[c]pyrrole-1-carboxamide', '(1S,3aR,6aS)-N-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide', '(3S)-3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-(pyrazin-2-ylformamido)acetamido]-3,3-dimethylbutanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-N-cyclopropyl-2-oxohexanamide', '(3S)-3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-[(pyrazin-2-yl)formamido]acetamido]-3,3-dimethylbutanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-N-cyclopropyl-2-oxohexanamide', '2-(2-{2-Cyclohexyl-2-[(pyrazine-2-carbonyl)-amino]-acetylamino}-3,3-dimethyl-butyryl)-octahydro-cyclopenta[c]pyrrole-1-carboxylic acid (1-cyclopropylaminooxalyl-butyl)-amide', 'Telaprevir', 'Telaprevir', '402957-28-2']	679.405732	2.3911900000000035	both	mcedrug	pluskal_fda_drugs_5005_M3_id
KCXVZYZYPLLWCC-UHFFFAOYSA-N	KCXVZYZYPLLWCC	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	EDTA	"['EDTA', 'Edetic acid', 'Ethylenediaminetetraacetic acid', '60-00-4', 'Edathamil', 'Sequestrol', 'Versene', 'Havidote', 'Titriplex', 'EDTA acid', 'Versene acid', 'Endrate', 'Cheelox', 'Gluma cleanser', 'Sequestrene aa', 'Sequestric acid', 'Warkeelate acid', 'Komplexon ii', 'Tetrine acid', 'Quastal Special', 'Metaquest A', 'Trilon bw', 'Titriplex II', 'Hamp-ene acid', 'Cheelox BF acid', 'Trilon BS', 'Celon A', 'Celon ATH', 'Chelest 3A', 'Questex 4H', '(Ethylenedinitrilo)tetraacetic acid', 'Chemcolox 340', 'Universne acid', 'EDTA (chelating agent)', 'Dissolvine E', 'Vinkeil 100', 'Nullapon B acid', 'Nullapon bf acid', 'Nervanaid B acid', 'Perma kleer 50 acid', 'Clewat TAA', 'Ethylenedinitrilotetraacetic acid', 'Acide edetique', 'Acido edetico', 'Acidum edeticum', 'Caswell No. 438', 'Versenate', 'ICRF 185', 'Calcium disodium versenate', 'Ethylenebisiminodiacetic acid', ""Ethylenediamine-N,N,N',N'-tetraacetic acid"", 'SEQ 100', 'YD 30', 'Disodium EDTA', 'CCRIS 946', 'Chelaton 3', 'Ethylenebis(iminodiacetic acid)', 'HSDB 809', 'Acide ethylenediaminetetracetique', 'ETHYLENEDIAMINE TETRAACETIC ACID', 'Cheladrate', 'Edetate calcium', 'Edetate disodium', 'Acide edetique [INN-French]', 'Acido edetico [INN-Spanish]', 'Acidum edeticum [INN-Latin]', 'Acetic acid, (ethylenedinitrilo)tetra-', 'EPA Pesticide Chemical Code 039101', 'Ethylenediaminetetraacetate', 'Kyselina ethylendiamintetraoctova', 'Tricon bw', 'Acid, Edetic', 'AI3-17181', 'H4edta', '3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-', ""Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-"", '470462-56-7', 'EINECS 200-449-4', 'UNII-9G34HU7RV0', 'Edetate', 'BRN 1716295', 'Edta disodium', 'Versene-13C4', '9G34HU7RV0', 'Disodium edetate', 'Disodium versene', 'Endrate disodium', 'Sodium versenate', 'Edetic acid disodium salt', 'Kyselina ethylendiamintetraoctova [Czech]', ""Acetic acid, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-"", 'Acide ethylenediaminetetracetique [French]', 'Disodium edetate dihydrate', 'DTXSID6022977', 'Metaquest B', ""N,N'-1,2-Ethanediylbis(N-(carboxymethyl)glycine)"", 'CHEBI:42191', 'ethylene diamine tetraacetic acid', 'Kiresuto B', 'Chelaplex III', 'Diso-Tate', 'Titriplex III', '2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid', 'Chelaton III', ""Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-"", ""N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)"", 'Versene NA', 'Triplex III', 'Disodium versenate', 'Edathamil disodium', 'Trilon BD', 'Versene Na2', 'Disodium sequestrene', 'Disodium tetracemate', 'EDTA disodium salt', 'MFCD00003541', 'EDTA, ion(4-)', 'CHEMBL858', 'Sequestrene sodium 2', '2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid', '{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID', 'Disodium salt of EDTA', 'ethylenediamine tetracetic acid', 'DTXCID902977', 'Perma Kleer Di Crystals', '(ethylenedinitrilo)tetraacetic acid, ion(4-)', 'Calcium disodium versenate (TN)', 'ethylene-diamine tetraacetic acid', ""2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid"", 'EC 200-449-4', ""2,2',2'',2'''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid"", '4-04-00-02449 (Beilstein Handbook Reference)', 'EDT', 'Ethylenediaminetetraacetic acid disodium salt', 'Edetate calcium disodium (USP)', 'Sequestrene Na2', 'Trilon B', 'Selekton B2', 'Disodium ethylenediaminetetraacetate', '(ethane-1,2-diyldinitrilo)tetraacetic acid', 'EDETIC ACID (II)', 'EDETIC ACID [II]', 'Perma kleer 50 crystals disodium salt', 'Disodium (ethylenedinitrilo)tetraacetate', 'Disodium ethylenediaminetetraacetic acid', 'EDETIC ACID (MART.)', 'EDETIC ACID [MART.]', 'Acide edetique (INN-French)', 'Acido edetico (INN-Spanish)', 'Acidum edeticum (INN-Latin)', 'CaEDTA', ""N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine]"", 'CBC 50152966', 'DR-16133', 'Ethylenediaminetetraacetate, disodium salt', 'EDETIC ACID (USP-RS)', 'EDETIC ACID [USP-RS]', 'ANTICOAGULANT ETHYLENEDIAMINE TETRAACETIC ACID', 'Disodium diacid ethylenediaminetetraacetate', ""D'E.d.t.a. disodique"", 'Disodium (ethylenedinitrilo)tetraacetic acid', ""2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate"", 'Disodium dihydrogen ethylenediaminetetraacetate', 'Ethylenediaminetetraacetic acid, disodium salt', 'ANTICOAGULANT ETHYLENEDIAMINE TETRAACETIC ACID (EDTA)', ""Disodium ethylenediamine-N,N,N',N'-tetraacetate"", 'EDETIC ACID (EP MONOGRAPH)', 'EDETIC ACID [EP MONOGRAPH]', 'Disodium dihydrogen(ethylenedinitrilo)tetraacetate', '139-33-3', 'C10H16N2O8', 'NSC2760', 'NCGC00159485-02', '6381-92-6', 'disodium-edta', 'Edetic', 'Edetic acid [INN:BAN:NF]', '((-(bis-carboxymethyl-amino)-ethyl)-carboxymethyl-amino)-acetic acid', '(Ethylenedinitrilo)tetraacetic acid, disodium salt', 'Versenic Acid', 'Acid, Ethylenediaminetetraacetic', '([2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino)-acetic acid', '{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid', '2-([2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino)acetic acid', 'Calcium Disodium Edetate (JAN)', 'ethylenediamine tetra-acetic acid', 'Techrun DO', 'Acid, Ethylenedinitrilotetraacetic', 'EDTA, anhydrous', 'Zonon AO', 'EDTA, free acid', 'EDTA, free base', 'ACETIC ACID, (ETHYLENEDINITRILO)TETRA-, DISODIUM SALT', 'Versene acid (TN)', 'ethylenediaminetetraacetic acid (edta)', 'Caswell No 438', ""Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl))-"", 'Ethylenediamine-tetraacetic acid (EDTA)', 'Acroma DH 700', 'Spectrum_001018', 'Edetic acid (NF/INN)', 'EDTA [VANDF]', 'Spectrum2_000003', 'Spectrum3_000412', 'Spectrum4_000531', 'Spectrum5_000955', 'EDTA [INCI]', 'Edetic acid [BAN:INN]', 'EDETIC ACID [INN]', 'EDTA [MI]', 'EDETIC ACID [HSDB]', 'EDTA, anhydrous ACS grade', 'ethylenediaminetetracetic acid', 'BSPBio_001964', 'Diaminoethanetetra-acetic acid', 'KBioGR_001161', 'KBioSS_001498', 'ethylenediaminetetraacetic-acid', 'MLS001249457', 'BIDD:ER0565', 'DivK1c_000777', 'EDETIC ACID [WHO-DD]', 'SPBio_000005', 'ethylenediamine-tetraacetic acid', 'CHEBI:4735', 'KBio1_000777', 'KBio2_001498', 'KBio2_004066', 'KBio2_006634', 'KBio3_001184', '(Ethylenedintrilo)tetraacetic acid', 'ethylen-ediamine tetra-acetic acid', 'ethylene diamine tetra acetic acid', 'NINDS_000777', '(ethylenedinitrilo) tetraacetic acid', 'CS-B1827', 'HY-Y0682', 'STR08855', 'Tox21_202736', 'BDBM50330325', 'HB5135', 's6350', 'AKOS001574475', ""Glycine, (N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, labeled with carbon-14"", '(ethane-1,2-diyldinitrilo)tetraacetate', 'DB00974', 'CAS-60-00-4', 'IDI1_000777', 'USEPA/OPP Pesticide Code: 039101', 'ETHYLENE BIS (IMINODIACETIC ACID)', 'NCGC00159485-03', 'NCGC00159485-04', 'NCGC00260284-01', '688-55-1', 'AC-10615', 'SMR000058776', 'SBI-0051360.P003', 'E0084', 'Ethylenediaminetetraacetic acid, 2Na (EDTA)', 'Ethylenediaminetetraacetic acid, LR, >=98%', 'FT-0626319', 'FT-0668253', 'FT-0668254', 'NS00003929', 'EN300-71613', 'C00284', 'D00052', ""ethylene-N,N'-biscarboxymethyl-N,N'-diglycine"", 'Ethylenediaminetetraacetic acid, p.a., 98.0%', 'AB00053468_03', 'Ethylenediaminetetraacetic acid, >=98.0% (KT)', 'A832566', ""N,N'-1,2-Ethanediylbis(N-carboxymethyl)-glycine"", ""N,N'-1,2-Ethanediylbis[N-(carboxymethyl)]glycine"", 'N,N-1,2-Ethanediylbis[N-(carboxymethyl)]glycine', 'Q408032', 'SR-01000883946', 'Ethylenediaminetetraacetic Acid Sodium Salt Solution', 'Ethylenediaminetetraacetic acid, Cell Culture Reagent', 'J-610078', 'N, N-1,2-Ethanediylbis(N-(Carboxymethyl)Glycine)', 'SR-01000883946-1', '3,6-Diazooctanedioic Acid, 3,6-bis(Carboxymethyl)-', '37C3C5E7-D921-445F-82D6-FEBF1AE5AEF5', 'Ethylenediaminetetraacetic acid, Electrophoresis Grade', ""Glycine, N, N'-1,2-Ethanediylbis-N-(Carboxymethyl)"", 'Z2588038976', 'Ethylenediaminetetraacetic acid, BioUltra, >=99.0% (KT)', 'Ethylenediaminetetraacetic acid, 99.995% trace metals basis', 'Ethylenediaminetetraacetic acid, SAJ special grade, >=99.0%', 'Ethylenediaminetetraacetic acid, Vetec(TM) reagent grade, 98%', '[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]acetic acid', 'Edetic acid, United States Pharmacopeia (USP) Reference Standard', 'Ethylenediaminetetraacetic acid, ACS reagent, 99.4-100.6%, powder', 'Ethylenediaminetetraacetic acid, purified grade, >=98.5%, powder', 'Ultra pure, anhydrous,  inverted exclamation markY99.5% (titration)', ""2,2'',2'''',2''''''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid"", 'Ethylenediaminetetraacetic acid, BioUltra, anhydrous, >=99% (titration)', ""Glycine, N,N'-1, {2-ethanediylbis[N-(carboxymethyl)-,} disodium salt"", '{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid(EDTA)', '2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid', 'Ethylenediaminetetraacetic acid, anhydrous, free-flowing, Redi-Dri(TM), >=98%', 'Ethylenediamine-N,N,N inverted exclamation mark ,N inverted exclamation mark -tetraacetic Acid-13C4 (|A-labels)', 'Ethylenediaminetetraacetic acid, anhydrous, crystalline, BioReagent, suitable for cell culture', 'Ethylenediaminetetraacetic acid, anhydrous, free-flowing, powder, Redi-Dri(TM), ACS reagent, 99.4-100.6%', 'InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20', 'Ethylenediaminetetraacetic acid (disodium dihydrate)', 'HY-Y0682A', 'CS-W020516', 'J-200354', 'EDTA', 'Ethylenediaminetetraacetic acid (disodium dihydrate)', '6381-92-6']"	292.090665	-2.071199999999996	missing	mcedrug	pluskal_fda_drugs_5005_M3_id
VOVIALXJUBGFJZ-KWVAZRHASA-N	VOVIALXJUBGFJZ	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	budesonide	"['budesonide', 'Pulmicort', 'Entocort', '51333-22-3', 'Rhinocort', 'Preferid', 'Budeson', 'Rhinocort Aqua', 'Entocort EC', 'Cortivent', 'Micronyl', 'Respules', 'Spirocort', 'Bidien', 'Uceris', 'Pulmicort Respules', 'Budesonidum', 'Rhinocort alpha', 'Pulmicort Flexhaler', 'Budesonido', 'Budecort Inhaler', 'Fvolir', 'Rhinocort Allergy', 'Budesonidum [INN-Latin]', 'Budesonido [INN-Spanish]', 'Pulmicort turbuhaler', 'S-1320', 'MAP-0010', 'CCRIS 5230', 'CHEBI:3207', 'Jorveza', 'Eltair', 'S 1320', 'UNII-Q3OKS62Q6X', 'EINECS 257-139-7', 'Q3OKS62Q6X', 'ORTIKOS', 'DTXSID8020202', 'Budesonide (Standard)', 'MAP0010', 'R01AD05', 'MFCD00083259', '51372-29-3', 'NSC-757788', 'MLS000028507', '(RS)-11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with butyraldehyde', 'Budesonide MMX', 'HSDB 8279', 'DTXCID50820058', 'UCERIS COMPONENT BUDESONIDE', 'BREZTRI COMPONENT BUDESONIDE', '16,17-Butylidenebis(oxy)-11,21-dihydroxypregna-1,4-diene-3,20-dione', 'SYMBICORT COMPONENT BUDESONIDE', 'BUDESONIDE COMPONENT OF UCERIS', '(11beta,16alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione', 'BUDESONIDE COMPONENT OF BREZTRI', 'NSC 757788', 'BUDESONIDE COMPONENT OF SYMBICORT', 'Budenofalk', 'SMR000058337', 'Budesonidum (INN-Latin)', 'Budesonido (INN-Spanish)', '(+)-16alpha,17alpha-Butylidenedioxy-11beta,21-dihydroxy-1,4-pregnadiene-3,20-dione', 'BUDESONIDE (USP-RS)', 'BUDESONIDE [USP-RS]', 'BUDESONIDE (EP MONOGRAPH)', 'BUDESONIDE [EP MONOGRAPH]', '(R)-Budesonide', 'Inflammide', 'BUDESONIDE (USP MONOGRAPH)', 'BUDESONIDE [USP MONOGRAPH]', 'Budiair', 'Miflonide', 'Pulmaxan', 'Tarpeyo', '(22R)-Budesonide', 'Budesonide [USAN:INN:BAN:JAN]', 'Pulmaxan turbohaler', 'Pulmicort (TN)', 'Pulmicort Topinasal', 'Rhinocort (TN)', '(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one', 'Budesonide Easyhaler', 'Entocort EC (TN)', 'SR-01000000101', 'Budesonida', 'Budecort', 'Butacort', 'Nasocort', 'Ultesa', 'Noex', 'Giona Easyhaler', 'NCGC00016862-01', 'Budesonide; 16?,17-[(1RS)-butylidenebis(oxy)]-11?,21-dihydroxypregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 16,17-[butylidenebis(oxy)]-11,21-dihydroxy-, (11.beta.,16.alpha.)-', 'Prestwick_840', 'Budesonide Inhalation', 'Budesonidum (Latin)', 'CAS-51333-22-3', 'Uceris (TN)', 'ENTOCORTEC', '(11-beta,16-alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione', '16-alpha,17-alpha-Butylidenedioxy-11-beta,21-dihydroxy-1,4-pregnadiene-3,20-dione', '16A(R),17-(BUTYLIDENEBIS(OXY))-11B,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE', 'Budesonide, >=99%', 'PULMICORTFLEXHALER', 'BUDESONIDE [MI]', 'BUDESONIDE [INN]', 'BUDESONIDE [JAN]', 'Opera_ID_1696', 'Prestwick0_000518', 'Prestwick1_000518', 'Prestwick2_000518', 'Prestwick3_000518', 'BUDESONIDE [USAN]', 'BUDESONIDE [VANDF]', 'Epitope ID:161750', 'B 7777', 'SCHEMBL4096', 'BUDESONIDE [WHO-DD]', 'CHEMBL1370', 'Pregna-1,4-diene-3,20-dione,16,17-(butylidenebis(oxy))-11,21-dihydroxy-, (11beta,16alpha)-', 'Lopac0_000174', 'BSPBio_000475', 'Budesonide (JAN/USP/INN)', 'MLS001077323', 'MLS002207112', 'BudesonideInhalation Suspension', 'Budesonide (anti-inflammatory)', 'SPBio_002396', 'BPBio1_000523', 'GTPL7434', 'Budesonide Inhalation Suspension', 'BUDESONIDE [ORANGE BOOK]', 'A07EA06', 'D07AC09', 'R03BA02', 'HMS1569H17', 'HMS2096H17', 'HMS2232D17', 'HMS3259H07', 'HMS3260D09', 'HMS3413B08', 'HMS3413P17', 'HMS3677B08', 'HMS3677P17', 'HMS3713H17', 'BUDESONIDE (ENTERIC COATED)', 'AIRSUPRA COMPONENT BUDESONIDE', 'BCP05589', 'Eohilia (budesonide oral suspension)', 'Tox21_110653', 'Tox21_201827', 'Tox21_302815', 'Tox21_500174', 'BDBM50354850', 'HY-13580R', 'AKOS015969655', 'AC-4697', 'BUDESONIDE COMPONENT OF AIRSUPRA', 'CCG-204269', 'CS-2063', 'DB01222', 'KS-1162', 'LP00174', 'NC00626', 'SDCCGSBI-0050162.P002', '11beta,21-dihydroxy-16alpha,17alpha-(butane-1,1-diyldioxy)pregna-1,4-diene-3,20-dione', 'NCGC00021318-05', 'NCGC00021318-06', 'NCGC00021318-08', 'NCGC00021318-18', 'NCGC00089747-04', 'NCGC00256415-01', 'NCGC00259376-01', 'NCGC00260859-01', 'BB164267', 'Budesonide 100 microg/mL in Acetonitrile', 'CPD000058337', 'HY-13580', 'Pregna-1,4-diene-3,20-dione, 16,17-(butylidenebis(oxy))-11,21-dihydroxy-, (11-beta,16-alpha)-', 'Pregna-1,4-diene-3,20-dione, 16,17-butylidenebis(oxy)-11,21-dihydroxy-, (11beta,16alpha(R))-, and 16alpha,17-((S)-Butylidenebis(oxy))-11beta,21-dihydroxypregna-1,4-diene-3,20-dione', 'B3909', 'CS-0695032', 'EU-0100174', 'NS00000099', 'D00246', 'T70986', '51333-22-3 , Budesonide, 11beta, 16alpha', 'EN300-19737584', 'Q422212', 'J-504150', 'Q-101375', 'SR-01000000101-2', 'SR-01000000101-6', 'BRD-A34299591-001-03-4', 'Budesonide, European Pharmacopoeia (EP) Reference Standard', 'Budesonide, United States Pharmacopeia (USP) Reference Standard', 'Budesonide, Pharmaceutical Secondary Standard; Certified Reference Material', '(11?,16?)-16,17-[Butylidenebis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione', ""(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-6b-Glycoloyl-5-hydroxy-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", ""(6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS)-7-hydroxy-8b-(2-hydroxyacetyl)-6a,8a-dimethyl-10-propyl-1,2,6a,6b,7,8,8a,8b,11a,12,12a,12b-dodecahydro-4H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4-one"", ""(6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS)-7-hydroxy-8b-(2-hydroxyacetyl)-6a,8a-dimethyl-10-propyl-6a,6b,7,8,8a,8b,11a,12,12a,12b-decahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4(2H)-one"", ""5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'budesonide', 'Budesonide', '51333-22-3']"	430.235539	2.716800000000001	both	mcedrug	pluskal_fda_drugs_5005_M4_id
BSYNRYMUTXBXSQ-UHFFFAOYSA-N	BSYNRYMUTXBXSQ	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)O	aspirin	"['aspirin', 'ACETYLSALICYLIC ACID', '50-78-2', '2-Acetoxybenzoic acid', '2-(Acetyloxy)benzoic acid', 'Acetosal', 'O-Acetylsalicylic acid', 'o-Acetoxybenzoic acid', 'Acenterine', 'Acetophen', 'Acylpyrin', 'Easprin', 'Ecotrin', 'Acetylsalicylate', 'Salicylic acid acetate', 'Acetosalin', 'Aspirdrops', 'Polopiryna', 'Salcetogen', 'Aceticyl', 'Acetonyl', 'Acetylin', 'Acidum acetylsalicylicum', 'Benaspir', 'Colfarit', 'Empirin', 'Endydol', 'Measurin', 'Rhodine', 'Saletin', 'o-Carboxyphenyl acetate', 'Enterosarein', 'Enterosarine', 'Acetisal', 'Acetylsal', 'Aspirine', 'Bialpirinia', 'Entericin', 'Enterophen', 'Micristin', 'Pharmacin', 'Premaspin', 'Salacetin', 'Solpyron', 'Temperal', 'Acesal', 'Acisal', 'Asagran', 'Asteric', 'Duramax', 'Ecolen', 'Extren', 'Globoid', 'Helicon', 'Idragin', 'Rhonal', 'Aspro', 'Novid', 'Rheumintabletten', 'Yasta', 'Solprin acid', 'Benzoic acid, 2-(acetyloxy)-', 'Acimetten', 'Bialpirina', 'Claradin', 'Clariprin', 'Delgesic', 'Entrophen', 'Globentyl', 'Neuronika', 'Acetilum acidulatum', 'Cemirit', 'Decaten', 'Levius', 'Pirseal', 'Solfrin', 'Acetilsalicilico', 'Adiro', 'Aspec', 'Acetosalic acid', '2-acetyloxybenzoic acid', 'Dolean pH 8', 'Triple-sal', 'Spira-Dine', 'ZORprin', 'Contrheuma retard', 'Bi-prin', 'XAXA', 'Acido acetilsalicilico', 'Acide acetylsalicylique', 'Persistin', 'Bayer', '2-Carboxyphenyl acetate', 'A.S.A. empirin', 'ASA', '8-hour Bayer', 'Endosprin', 'Kapsazal', 'Asatard', 'Durlaza', 'Bayer Plus', 'Acetylsalicylsaure', 'Rheumin tabletten', 'Solprin', 'Tasprin', 'Nu-seals aspirin', 'Salicylic acid, acetate', 'Acido O-acetil-benzoico', 'Kyselina acetylsalicylova', '2-Acetoxybenzenecarboxylic acid', 'Acetylsalicylsaeure', 'Azetylsalizylsaeure', 'SP 189', 'St. Joseph Aspirin for Adults', 'A.S.A.', 'St. Joseph', 'Kyselina 2-acetoxybenzoova', 'AC 5230', 'Acetylsalicyclic acid', 'Acetylsalicylicum acidum', 'Aspropharm', 'Cardioaspirin', 'Acetard', 'CHEBI:15365', 'acetyl salicylate', 'S-211', 'ECM', 'NSC-27223', 'acide 2-(acetyloxy)benzoique', 'Bayer Extra Strength Aspirin for Migraine Pain', 'Aspirin (Standard)', 'NSC-406186', 'R16CO5Y76E', 'DTXSID5020108', '2-(acetyloxy)benzoate', 'o-(Acetyloxy)benzoic acid', 'benzoic acid, 2-acetoxy-', 'BAY1019036', 'DTXCID50108', 'Acetylsalicylic acid (who-ip)', 'AXOTAL COMPONENT ASPIRIN', 'AZDONE COMPONENT ASPIRIN', 'CODOXY COMPONENT ASPIRIN', 'AGGRENOX COMPONENT ASPIRIN', 'Aspirin form II', 'DUOCOVER COMPONENT ASPIRIN', 'EXCEDRIN COMPONENT ASPIRIN', 'FIORINAL COMPONENT ASPIRIN', 'NORGESIC COMPONENT ASPIRIN', 'PERCODAN COMPONENT ASPIRIN', 'Q-GESIC COMPONENT ASPIRIN', 'ROXIPRIN COMPONENT ASPIRIN', 'VICOPRIN COMPONENT ASPIRIN', 'YOSPRALA COMPONENT ASPIRIN', 'DUOPLAVIN COMPONENT ASPIRIN', 'EQUAGESIC COMPONENT ASPIRIN', 'INVAGESIC COMPONENT ASPIRIN', 'LANORINAL COMPONENT ASPIRIN', 'MICRAININ COMPONENT ASPIRIN', 'ROBAXISAL COMPONENT ASPIRIN', 'component of Midol', 'ASPIRIN COMPONENT OF AXOTAL', 'ASPIRIN COMPONENT OF AZDONE', 'ASPIRIN COMPONENT OF CODOXY', 'NSC27223', 'ORPHENGESIC COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF AGGRENOX', 'ASPIRIN COMPONENT OF DUOCOVER', 'ASPIRIN COMPONENT OF EXCEDRIN', 'ASPIRIN COMPONENT OF FIORINAL', 'ASPIRIN COMPONENT OF NORGESIC', 'ASPIRIN COMPONENT OF PERCODAN', 'ASPIRIN COMPONENT OF Q-GESIC', 'ASPIRIN COMPONENT OF ROXIPRIN', 'ASPIRIN COMPONENT OF VICOPRIN', 'ASPIRIN COMPONENT OF YOSPRALA', 'SYNALGOS-DC COMPONENT ASPIRIN', 'component of Synirin', 'ASPIRIN COMPONENT OF DUOPLAVIN', 'ASPIRIN COMPONENT OF EQUAGESIC', 'ASPIRIN COMPONENT OF INVAGESIC', 'ASPIRIN COMPONENT OF LANORINAL', 'ASPIRIN COMPONENT OF MICRAININ', 'ASPIRIN COMPONENT OF ROBAXISAL', 'MFCD00002430', 'NSC406186', 'component of Zactirin', 'MEPRO-ASPIRIN COMPONENT ASPIRIN', 'PERCODAN-DEMI COMPONENT ASPIRIN', 'PRAVIGARD PAC COMPONENT ASPIRIN', 'SOMA COMPOUND COMPONENT ASPIRIN', 'ASPIRIN COMPONENT OF ORPHENGESIC', 'component of Coricidin', 'component of Persistin', 'component of Robaxisal', 'o-Acetoxybenzoate', 'ASPIRIN COMPONENT OF SYNALGOS-DC', 'DARVON COMPOUND COMPONENT ASPIRIN', 'INVAGESIC FORTE COMPONENT ASPIRIN', 'TALWIN COMPOUND COMPONENT ASPIRIN', 'NCGC00015067-04', 'Acetysal', 'ACIDUM ACETYLSALICYLICUM (WHO-IP)', 'ASPIRIN COMPONENT OF MEPRO-ASPIRIN', 'ASPIRIN COMPONENT OF PERCODAN-DEMI', 'ASPIRIN COMPONENT OF PRAVIGARD PAC', 'ASPIRIN COMPONENT OF SOMA COMPOUND', 'Istopirin', 'Magnecyl', 'Medisyl', 'Polopirin', 'ORPHENGESIC FORTE COMPONENT ASPIRIN', 'Ronal', 'ASPIRIN COMPONENT OF DARVON COMPOUND', 'ASPIRIN COMPONENT OF INVAGESIC FORTE', 'ASPIRIN COMPONENT OF TALWIN COMPOUND', 'ASPIRIN (MART.)', 'ASPIRIN [MART.]', 'Bayer Buffered', 'ASPIRIN COMPONENT OF ORPHENGESIC FORTE', 'Aspro Clear', 'component of Ascodeen-30', 'ASPIRIN (USP-RS)', 'ASPIRIN [USP-RS]', 'WLN: QVR BOV1', 'aspirin (acetylsalicylic acid)', 'AcetylsalicylicAcid', 'Aspirina 03', 'Acetylsalycilic acid', 'acetyl salicylic acid', 'ASPIRIN (USP MONOGRAPH)', 'ASPIRIN [USP MONOGRAPH]', 'component of Darvon with A.S.A', 'Bayer Aspirin 8 Hour', 'Asaphen', 'Aspalon', 'Asprin', ""Bayer Children's Aspirin"", 'Nu-seals', 'component of St. Joseph Cold Tablets', 'Aspir-Mox', 'Durlaza ER', 'Acetylsalicylsaure [German]', 'CAS-50-78-2', 'Acetoxybenzoic acid', 'Acetysalicylic acid', 'AIN', 'SMR000059138', 'Ascoden-30', 'CCRIS 3243', 'HSDB 652', 'Acide acetylsalicylique [French]', 'Acido acetilsalicilico [Italian]', 'Kyselina acetylsalicylova [Czech]', 'Acido O-acetil-benzoico [Italian]', 'SR-01000075668', 'Kyselina 2-acetoxybenzoova [Czech]', 'EINECS 200-064-1', 'NSC 27223', 'Aspirin [USP:BAN:JAN]', 'Bayer Enteric 325 mg Regular Strength', 'BRN 0779271', 'vetality', 'Bay E4465', 'UNII-R16CO5Y76E', 'Bayer Enteric 81 mg Adult Low Strength', 'Cardioaspirina', 'Acetyonyl', 'Angettes', 'Asacard', 'Ascolong', 'Aspirina', 'AspirinChewable', 'Bayer Enteric 500 mg Arthritis Strength', 'Cardiprin', 'Claragine', 'Colsprin', 'Encaprin', 'Fasprin', 'Medpurine', 'Miniasal', 'Salospir', 'Acesan', 'careone aspirin', 'Toldex', 'Aramark Aspirin', 'Aspirin Powder', 'Aspirin Regimen', 'AspirinEC', 'Canine Aspirin', 'Coated Aspirin', 'Enteric Aspirin', 'Equate Aspirin', 'Leader Aspirin', 'Rapidol Aspirin', 'Rexall Aspirin', 'Sunmark Aspirin', 'Topcare Aspirin', 'AI3-02956', 'Aspirin Bolus', 'Aspirin Nsaid', 'Bayer Aspirin', 'Rugby Aspirin', 'Aspi-cor', 'Buffered Aspirin', 'Chewable Aspirin', 'Equaline Aspirin', 'Geritrex Aspirin', 'McKesson Aspirin', 'AspirinNSAID', 'Azetylsalizylsaure', 'Aspirin EC', 'aspirinpain relief', 'Childrens Aspirin', 'Unishield Aspirin', 'ASA Empirin', '1oxr', '2-Acetoxybenzoate', 'Aspirin 5 Grain', 'Care One Aspirin', 'Bufferin Arthritis', 'ULINE Aspirin', 'CAREALL Aspirin', 'MooreBrand Aspirin', 'Aspica (Aspirin)', 'Aspirin 81mg', 'Dg Health Aspirin', 'Medi-first Aspirin', 'Basic Care Aspirin', 'caring mill aspirin', 'Dr Pausins Aspirin', 'Good Sense Aspirin', 'rugby adult aspirin', 'Aspirin 325mg', 'Aspirin 81', 'Aspirin 81 mg', 'Aspirin,(S)', 'Up and Up Aspirin', 'Aspalon (JAN)', 'Durlaza (TN)', 'Easprin (TN)', 'Health Mart Aspirin', 'MBR Aspirin Powder', 'Pain Relief Aspirin', 'Solves-aspirinCherry', 'Aspirin 325 mg', 'Aspirin Pain reliver', 'Tri-buffered Aspirin', 'acetyl-salicylic acid', 'Aspirin 325', 'Aspirin 50 CT', 'AspirinEnteric Coated', 'ASPRISOL', 'Crane Safety Aspirin', 'equate aspirinchewable', 'Health Sense Ecpirin', 'Henry Schein Aspirin', 'sunmark adult aspirin', 'Travel Savvy Aspirin', 'VAZALORE', 'ASPIRINLow Strength', 'acetyl salicyclic acid', 'Adult Aspirin Regimen', 'Aspirin Bolus-240', 'AspirinDelayed Release', 'Bayer Aspirin Regimen', 'Bayer Genuine Aspirin', 'Direct Safety Aspirin', 'Moore Medical Aspirin', 'o-(Acetyloxy)benzoate', 'Rapid Comfort Aspirin', 'Safety Coated Aspirin', 'signature care aspirin', 'Aspirinregular strength', 'ASSURED ASPIRIN', 'Percodan (Salt/Mix)', 'Adult Chewable Aspirin', 'Biovanta Double Action', 'Enteric Coated Aspirin', 'Extra Strength Aspirin', 'ADVANCED ASPIRIN', 'Ascriptin (Salt/Mix)', 'Micrainin (Salt/Mix)', 'VALUMEDS ASPIRIN', '2-acetoxy benzoic acid', 'Aspirin tablet 325mg', 'Chewable Aspirin 81mg', 'Dye-Free Aspirin 81', 'Family Wellness Aspirin', 'Physicians Care Aspirin', 'RHODINE NC RP', 'Signature Care Aspririn', 'Spectrum_001245', '2-Acetylsalicyclic acid', 'First Aid Only Aspirin', 'Acide acetyl salicylique', 'ASPIRIN [VANDF]', 'Medique at Home Aspirin', 'ASPIRIN [HSDB]', 'Aspirin Regular Strength', 'Ecotrin Regular Strength', 'Medi-First Plus Aspirin', 'Medique Products Aspirin', 'Regular Strength Aspirin', 'Salicylic acid, acetyl-', 'ASPIRIN [JAN]', 'Bayer PlusExtra Strength', 'Circle K Aspirin 325', 'Pharbest Aspirin 325mg', 'ASPIRIN [MI]', 'CHEMBL25', 'health mart adult aspirin', 'Spectrum2_001899', 'Spectrum3_001295', 'Spectrum4_000099', 'Spectrum5_000740', 'Aspirin (JP17/USP)', 'Lopac-A-5376', 'Salycylacetylsalicylic acid', 'ASPIRIN480', 'BAYER 500 mg', 'Chronic Pain/Fever Relief', 'CARDIASPIRIN PROTECT', 'NobleAid PAIN RELIEVER', 'Berkley and Jensen Aspirin', 'Epitope ID:114151', 'Percodan Demi (Salt/Mix)', 'Soma Compound (Salt/Mix)', 'EC 200-064-1', 'Acetylsalicylic acid, 99%', 'ASPIRINEXTRA STRENGTH', 'cid_2244', 'Pravigard PAC (Salt/Mix)', 'SCHEMBL1353', 'Up and Up Chewable Aspirin', 'ASPIRIN BOLUS-480', 'AspirinEnteric Safety Coated', 'AspirinEnteric Safety-Coated', 'Regular Strength Aspirin EC', '2-(Acetyloxy)-benzoic acid', 'Bay-e-4465', 'Plus PharmaNSAID 325 mg', '365 Everyday Value Aspirin', 'Alka-Seltzer Original Flavor', 'Aspirin 81mg Enteric coated', 'AspirinLow Strength, Enteric', 'Critical Care Aspirin To Go', 'Lopac0_000038', 'ASPIRIN 325 MG EC', 'KBioGR_000398', 'KBioGR_002271', 'KBioSS_001725', 'KBioSS_002272', '4-10-00-00138 (Beilstein Handbook Reference)', 'MLS001055329', 'MLS001066332', 'MLS001336045', 'MLS001336046', 'ASPIRIN [ORANGE BOOK]', 'BAYER Aspirin Extra Strength', 'BIDD:GT0118', 'DivK1c_000555', 'Lil Drug Store Aspirin 325', 'SPECTRUM1500130', 'Aspirin 81 mg Enteric Coated', 'Bayer Aspirin Regimen Chewable', 'Bayer Chewable-Aspirin Regimen', 'Good Neighbor Pharmacy Aspirin', 'Rapidol Aspirin Display 2x25', 'SPBio_001838', 'Acetylsalicylic acid, >=99%', 'Buffered AspirinFor Small Dogs', 'GTPL4139', 'O-Acetylsalicylic acid; Aspirin', 'MBR Aspirin Bolus 240 Grains', 'BDBM22360', 'HMS501L17', 'KBio1_000555', 'KBio2_001725', 'KBio2_002271', 'KBio2_004293', 'KBio2_004839', 'KBio2_006861', 'KBio2_007407', 'KBio3_002149', 'KBio3_002751', 'Empirin with Codeine (Salt/Mix)', 'Pharbest Regular Strength Aspirin', 'Value PharmaAspirin Pain Reliever', 'Acetylsalicylic acid, >=99.0%', 'cMAP_000006', 'component of Zactirin (Salt/Mix)', 'First Aid Direct Chewable Aspirin', 'NINDS_000555', 'ASPIRIN Analgesic and Antipyretic', 'HMS1920E13', 'HMS2090G03', 'HMS2091K13', 'HMS2233L18', 'HMS3260G17', 'HMS3372N15', 'HMS3656N14', 'HMS3715P19', 'HMS3866L03', 'HMS3885G03', 'Pharmakon1600-01500130', 'ACETYLSALICYLIC ACID [INCI]', 'Bayer Aspirin Regimenenteric coated', 'BCP21790', 'STR01551', 'ACETYLSALICYLIC ACID; ASPIRIN', 'BAYER AspirinExtra Strength Caplets', 'Tox21_110076', 'Tox21_202117', 'Tox21_300146', 'Tox21_500038', 'Buffered aspirin, effervescent tablet', 'CCG-39490', 'HY-14654R', 'NSC755899', 's3017', 'ACETYLSALICYLIC ACID [WHO-DD]', 'Bufferin Regular Strength Pain Relief', 'enteric coated aspirinRegular Strength', 'AKOS000118884', 'Aspirin Enteric Coated Tablets 81 mg', 'component of Ascodeen-30 (Salt/Mix)', 'Tox21_110076_1', 'ACETYLSALICYLIC ACID [EMA EPAR]', 'ACETYLSALICYLICUM ACIDUM [HPUS]', 'Aspirin 81 mg Delayed Release Tablets', 'CS-2001', 'DB00945', 'LP00038', 'NSC-755899', 'PL-2200', 'SDCCGSBI-0050027.P005', 'Value PharmaPain RelieverExtra Strength', 'AspirinEnteric Coated, Regular Strength', 'BAY-1019036', 'IDI1_000555', 'Regular Strength Enteric Coated Aspirin', 'ACETYLSALICYLIC ACID [GREEN BOOK]', 'Acetylsalicylic acid, analytical standard', 'Aspirin Delayed Release Tablets, 81 mg', 'Buffered AspirinFor Medium to Large Dogs', 'Coraspirin 81 mg Enteric Coasted Tablet', 'NCGC00015067-01', 'NCGC00015067-02', 'NCGC00015067-03', 'NCGC00015067-05', 'NCGC00015067-06', 'NCGC00015067-07', 'NCGC00015067-08', 'NCGC00015067-09', 'NCGC00015067-10', 'NCGC00015067-11', 'NCGC00015067-12', 'NCGC00015067-13', 'NCGC00015067-14', 'NCGC00015067-24', 'NCGC00015067-26', 'NCGC00090977-01', 'NCGC00090977-02', 'NCGC00090977-03', 'NCGC00090977-04', 'NCGC00090977-05', 'NCGC00090977-06', 'NCGC00090977-07', 'NCGC00254034-01', 'NCGC00259666-01', 'NCGC00260723-01', 'Aspirin, meets USP testing specifications', 'HY-14654', 'NCI60_002222', 'ACETYLSALICYLIC ACID [EP MONOGRAPH]', 'Aspirin 81mg Enteric coatedDelayed Release', 'Cardioaspirin 81 mg Enteric Coated Tablet', 'SBI-0050027.P004', 'UNM-0000306102', 'component of Darvon with A.S.A (Salt/Mix)', 'CS-0694916', 'EU-0100038', 'NS00000658', 'SW199665-2', 'CARISOPRODOL COMPOUND COMPONENT ASPIRIN', 'EN300-19606', 'A 5376', 'Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile', 'C01405', 'D00109', 'E80792', 'Q18216', 'Safety Coated Aspirin 325 mg Regular Strength', 'AB00051918-08', 'AB00051918_09', 'AB00051918_10', 'ASPIRIN COMPONENT OF CARISOPRODOL COMPOUND', 'Arthritis Pain Formula Maximum Strength (Salt/Mix)', 'Health Mart Regular Strength Enteric Coated Aspirin', 'Natural Aspirin plus Tart Cherry Dietary Supplement', 'SR-01000075668-1', 'SR-01000075668-4', 'SR-01000075668-6', 'Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%', 'Aspirin 81mg Enteric coatedLow Strength Aspirin Regimen', 'Aspirin, British Pharmacopoeia (BP) Reference Standard', 'CLOPIDOGREL/ACETYLSALICYLIC ACID COMPONENT ASPIRIN', 'F2191-0068', 'Natural Aspirin plus Immune Supporting Dietary Supplement', 'Natural Aspirin plus Lemon and Honey Dietary Supplement', 'Z104474430', 'ACETYLSALICYLIC ACID (also part of CARBSALATE CALCIUM)', 'ASPIRIN COMPONENT OF CLOPIDOGREL/ACETYLSALICYLIC ACID', 'Aspirin, United States Pharmacopeia (USP) Reference Standard', 'D41527A7-A9EB-472D-A7FC-312821130549', 'Acetylsalicylic acid, European Pharmacopoeia (EP) Reference Standard', 'Acetylsalicylic acid, BioReagent, plant cell culture tested, >=99.0%', 'Acetylsalicylic acid for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12', '11126-35-5', 'Aspirin (Acetyl Salicylic Acid), Pharmaceutical Secondary Standard; Certified Reference Material', 'Calurin', '52080-78-1', 'CARBASPIRIN', 'Carbasalate', '73J0P7720Y', 'Carbasalate calcium', 'Acetylsalicylic acid-urea mixt.', 'UNII-73J0P7720Y', '2-acetyloxybenzoic acid;urea', 'CARBASALATE [WHO-DD]', 'DTXSID70200070', 'Benzoic acid, 2-(acetyloxy)-, mixt. with urea', 'Q27266181', '5749-67-7', 'aspirin', 'Carbasalate calcium', '5749-67-7']"	180.042259	0.79298	missing	mcedrug	pluskal_fda_drugs_5005_M4_id
XJHDMGJURBVLLE-BOCCBSBMSA-N	XJHDMGJURBVLLE	CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O	santonin	['santonin', 'alpha-Santonin', '481-06-1', '(-)-alpha-Santonin', 'Semenen', 'Santoninum', 'Santoninic anhydride', 'L-alpha-Santonin', '(-)-Santonine', '(-)-Santonin', 'UNII-1VL8J38ERO', 'NSC-4900', '1VL8J38ERO', 'DTXSID7045312', 'CHEBI:16363', 'NSC4900', 'NSC 4900', 'EINECS 207-560-7', 'NSC 41311', 'AI3-19471', 'DTXCID5025312', '.alpha.-Santonin', 'MFCD00135865', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione', 'SANTONIN (MART.)', 'SANTONIN [MART.]', '11-Epiisoeusantona-1,4-dienic acid, 6alpha-hydroxy-3-oxo-, gamma-lactone', '(3S)-2,3,3a,4,5,5a,8,9bbeta-Octahydro-3,5abeta,9-trimethylnaphtho(1,2-b)furan-2,8-dion', '(3S,5aS,9bS)-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)dione', 'Eudesma-1,4-dien-12-oic acid, 6-alpha-hydroxy-3-oxo-, gamma-lactone, (11S)-(-)-', 'Naphtho(1,2-b)puran-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-', 'a-Santonin', '6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone', 'l-.alpha.-Santonin', '(11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione', 'Eudesma-1,4-dien-12-oic acid, 6-alpha-hydroxy-3-oxo-, gamma-lactone, (11S)-', 'Santonin [JAN]', '(3S,3AS,5AS)-3,5A,9-TRIMETHYL-3A,4,5,5A-TETRAHYDRONAPHTHO(1,2-B)FURAN-2,8(3H,9BH)-DIONE', '(3S,3AS,5AS,9BS)-3A,5,5A,9B-TETRAHYDRO-3,5A,9-TRIMETHYLNAPHTHO(1,2-B)FURAN-2,8(3H,4H)-DIONE', 'naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S,3aS,5aS,9bS)-', '(-)-.alpha.-Santonin', 'Santonin [JAN:NF]', 'SR-01000635568', 'santonins', 'NCGC00016461-01', 'Santonin (TN)', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho(1,2-b)furan-2,8(3H,4H)-dione', '(3S,3aS,5aS,9bS)-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione', 'CAS-481-06-1', 'Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S,3aS,5aS,9bS)-', '()-alpha-Santonin', 'SANTONINE', 'Santonin (JP17)', 'Spectrum_000790', 'SpecPlus_000318', '(-)- alpha -Santonin', 'Prestwick0_001070', 'Prestwick1_001070', 'Prestwick2_001070', 'Prestwick3_001070', 'Spectrum2_000699', 'Spectrum3_001245', 'Spectrum4_001476', 'Spectrum5_000151', 'SANTONINUM [HPUS]', 'SANTONIN [WHO-DD]', 'UPCMLD-DP084', 'BSPBio_001060', 'BSPBio_002750', 'KBioGR_002051', 'KBioSS_001270', 'SPECTRUM300542', 'MLS002154141', 'Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9bbeta))-', 'DivK1c_006414', 'SPBio_000857', 'SPBio_002970', 'alpha-Santonin; (-)-Santonin', 'BPBio1_001166', 'CHEMBL259254', 'MEGxp0_001636', 'SCHEMBL1133565', '.ALPHA.-SANTONIN [MI]', 'UPCMLD-DP084:001', 'CHEBI:26604', 'GTPL12448', 'KBio1_001358', 'KBio2_001270', 'KBio2_003838', 'KBio2_006406', 'KBio3_002250', '(-)-alpha-Santonin, >=99%', 'HMS1571E22', 'HMS2098E22', 'HMS2268H12', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,5a-tetrahydronaphtho[1,2-b]furan-2,8(3H,9bH)-dione', 'HY-B1761', 'Tox21_110445', 'CCG-40021', 's3999', 'AKOS015895177', 'Tox21_110445_1', 'LMPR0103190001', 'SDCCGMLS-0066491.P001', '(-)-alpha-Santonin, analytical standard', 'NCGC00161640-01', 'NCGC00161640-02', 'NCGC00161640-03', 'NCGC00263447-01', 'SMR000112520', 'AB00376930', 'CS-0013789', 'NS00022216', 'S0521', 'EN300-34530', 'C02206', 'D00154', 'WLN: T B566 COV LV IHTT&J E1 I1 M1', 'A827469', 'Q413166', 'SR-01000635568-1', 'SR-01000635568-4', 'SR-01000635568-5', 'BRD-K58787433-001-05-4', 'BRD-K58787433-001-08-8', 'BRD-K58787433-001-12-0', 'Santonin, European Pharmacopoeia (EP) Reference Standard', 'Z359371114', '11-Epiisoeusantona-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone', '3-(6-NITRO-2-OXO-1,3-BENZOXAZOL-3(2H)-YL)PROPANOICACID', 'Eudesma-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)-', 'Eudesma-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)-(-)-', 'Naphtho[1,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-', '3a,5,5a,9b-Tetrahydro-3,5a,9-trimethyl-naphtho[1,2-b]puran-2,8(3H,4H)-dione', '(3S,3aS,5aS,9bS)-2,3,3a,4,5,5a,8,9b-Octahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,8-dione', '(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione', '1,3,4,4a,7-Hexahydro-1-hydroxy-.alpha., 4a,8-trimethyl-7-oxo-2-naphthaleneacetic acid .gamma.-lactone', 'InChI=1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s', 'Naphtho[1,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]-', 'santonin', 'Santonin', '481-06-1']	246.125594	2.419600000000001	positive	mcedrug	pluskal_fda_drugs_5005_M4_id
BKRGVLQUQGGVSM-KBXCAEBGSA-N	BKRGVLQUQGGVSM	CCN(CC)C(=O)NC1C=C2c3c4c(c[nH]c4ccc3)CC2N(C)C1	CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1	LISURIDE	"['LISURIDE', 'Lysuride', '18016-80-3', 'Lisuride [INN]', 'Lisurida', 'Lisuridum', 'Lisuride (INN)', 'Lisuride (S)(-)', ""N'-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea"", 'S-(-)-Lisuride', 'CHEMBL157138', 'E0QN3D755O', 'CHEBI:51164', '140387-89-9', '1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea', '18016-80-3 (free base)', 'Lisuridum [INN-Latin]', 'Lysuride maleate', 'Lisurida [INN-Spanish]', 'Dopergin', ""N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea"", '1,1-diethyl-3-((6ar,9s)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)urea', '3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea', '3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaen-4-yl]urea', 'Lisuride [INN:BAN]', 'EINECS 241-925-1', 'UNII-E0QN3D755O', 'DL-Lisuride', '(+)-lisuride', 'H8G', 'lisuride, (S)', 'Prestwick_525', 'LISURIDE; Lysuride', '3-(9,10-Didehydro-6-methylergolin-8alpha-yl)-1,1-diethylurea', 'LISURIDE [MI]', 'Prestwick0_000106', 'Prestwick1_000106', 'Prestwick2_000106', 'Prestwick3_000106', ""Urea, N'-((8alpha)-9,10-didehydro-6-methylergolin-8-yl)-N,N-diethyl-"", 'GTPL43', 'LISURIDE [WHO-DD]', 'Lopac0_000751', 'SCHEMBL43950', 'BSPBio_000092', 'SPBio_002031', 'BPBio1_000102', 'DTXSID3023217', 'DTXSID30274075', 'BKRGVLQUQGGVSM-KBXCAEBGSA-N', 'HMS1568E14', 'BDBM50056445', 'CCG-204836', 'DB00589', 'NCGC00179663-02', 'HY-12713', 'CS-0012290', 'NS00001952', 'D08132', 'EN300-19752568', 'Q424446', '1,1-diethyl-3-(9,10-didehydro-6-methyl-8alpha-ergolinyl)urea', '3-(9,10-didehydro-6-methyl-8alpha-ergolinyl)-1,1-diethylurea', '3-(9,10-DIDEHYDRO-6-METHYLERGOLIN-8.ALPHA.-YL)-1,1-DIETHYLUREA', ""N''-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea"", '3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,9,12(16),13-pentaen-4-yl]urea', 'lisuride maleate', '19875-60-6', 'Lisuride hydrogen maleate', 'Lisuride (maleate)', 'Lisuride maleate [JAN]', 'Lysenyl hydrogen maleate', 'UV1635N8XW', 'R(+)-Lisuride hydrogen maleate', 'Cuvalit', 'Lysenyl', 'Lisuride maleate (JAN)', 'Lysenyl bimaleate', ""Urea, N'-[(8alpha)-9,10-didehydro-6-methylergolin-8-yl]-N,N-diethyl-, (2Z)-2-butenedioate (1:1)"", '3-(9,10-Didehydro-6-methylergolin-8-alpha-yl)-1,1-diethylurea maleate (1:1)', '3-(9,10-Didehydro-6-methylergolin-8-yl)-1,1-diethylurea hydrogen maleate', ""Urea, N'-((8-alpha)-9,10-didehydro-6-methylergolin-8-yl)-N,N-diethyl-, (Z)-2-butenedioate"", 'CHEBI:31776', 'EINECS 243-387-3', 'UNII-UV1635N8XW', 'Arolac', '1-((5R,8S)-6-Methyl-9,10-didehydro-8-ergolinyl)-3,3-diethylurea hydrogen maleate', 'LISURIDE MALEATE [MI]', 'SCHEMBL364392', 'CHEMBL1257128', 'LISURIDE MALEATE [MART.]', 'CVQFAMQDTWVJSV-BAXNFHPCSA-N', 'LISURIDE MALEATE [WHO-DD]', 'DTXSID501017378', 'AKOS025142010', 'Urea, 3-(9,10-didehydro-6-methylergolin-8-alpha-yl)-1,1-diethyl-, maleate (1:1)', 'MS-28271', 'HY-110080', 'CS-0032924', 'L-118', 'NS00083211', 'D01462', 'SR-01000075387', 'SR-01000075387-1', 'Q27114683', ""N'-[(8?)-9,10-Didehydro-6-methylergolin-8-yl]-N,N-diethylurea maleate"", '3-(9,10-DIDEHYDRO-6-METHYLERGOLIN-8.ALPHA.-YL)-1,1-DIETHYLUREA MALEATE (1:1)', ""R(+)-N'-[(8alpha)-9,10-Didehydro-6-methylergolin-8-yl]-N,N,-diethylurea hydrogen maleate"", '3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid', 'LISURIDE', 'Lisuride (maleate)', '19875-60-6']"	338.210661	2.30356	positive	mcedrug	pluskal_fda_drugs_5005_M4_id
WJEOLQLKVOPQFV-UHFFFAOYSA-N	WJEOLQLKVOPQFV	Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Masitinib	['Masitinib', '790299-79-5', 'AB1010', 'Masatinib', 'Masitinib (AB1010)', 'AB-1010', 'Masitinib [INN]', 'AB 1010', 'masican', 'Kinavet', 'Masiviera', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-thiazolyl]amino]phenyl]benzamide', 'N-(4-Methyl-3-((4-(pyridin-3-yl)thiazol-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'M59NC4E26P', 'N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide', 'CHEMBL1908391', 'CHEBI:63450', 'Masitinib (INN)', 'MFCD09954132', '4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)benzamide', '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide', 'N-(4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', '4-((4-Methylpiperazin-1-yl)methyl)-N-(4-methyl-3-((4-(pyridin-3-yl)-1,3-thiazol-2-yl)amino)phenyl)benzamide', 'Kinavet CA-1', 'masitinib methanesulfonate', 'UNII-M59NC4E26P', 'Mastinib', '4-((4-METHYLPIPERAZIN-1-YL)METHYL)-N-(4-METHYL-3-((4-PYRIDIN-3-YL-1,3-THIAZOL-2-YL)AMINO)PHENYL)BENZAMIDE', 'G65', 'MASITINIB [MI]', 'MASITINIB [MART.]', 'MASITINIB [WHO-DD]', 'MLS006010167', 'Masican (proposed trade name)', 'SCHEMBL717239', 'GTPL5656', 'EX-A080', 'WJEOLQLKVOPQFV-UHFFFAOYSA-N', 'DTXSID001000207', 'HMS3244J04', 'HMS3244J08', 'HMS3244J12', 'HMS3295G03', 'HMS3654I13', 'HMS3884E03', 'AMY14908', 'BCP01820', 'BDBM50355495', 'NSC755400', 'NSC800789', 's1064', 'AKOS005146325', 'AC-1908', 'BCP9000897', 'CCG-269680', 'CS-0134', 'DB11526', 'GS-6164', 'NSC-755400', 'NSC-800789', 'SB14844', 'NCGC00241103-01', 'NCGC00241103-03', 'NCGC00241103-04', 'NCGC00241103-06', 'NCGC00241103-09', '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)thiazol-2-yl]amino]phenyl]benzamide', 'AC-30632', 'HY-10209', 'SMR004701275', 'SY259010', 'NS00072058', 'SW219247-1', 'D10229', 'AB01274735-01', 'AB01274735_02', 'A839556', 'Q-201339', 'Q1907109', 'BRD-K71035033-001-01-4', '4-(4-Methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino) -phenyl]-benzamide', '4-(4-Methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-phenyl]-benzamide', '4-[(4-Methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2(3H)-ylidene]amino}phenyl)benzamide', 'N-[4-Methyl-3-[[4-(3-Pyridyl)-2-thiazolyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide', 'Masitinib', 'Masitinib', '790299-79-5']	498.220181	3.5708400000000022	both	mcedrug	pluskal_fda_drugs_5005_M4_id
GHJWNRRCRIGGIO-UHFFFAOYSA-N	GHJWNRRCRIGGIO	O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1	O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1	Fosfluconazole	['Fosfluconazole', '194798-83-9', 'Prodif', 'UK-292,663', '3JIJ299EWH', '[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate', 'Fluconazole dihydrogen phosphate', 'DTXSID3048601', 'CHEBI:31634', '2-(2,4-difluorophenyl)-1,3-di(1h-1,2,4-triazol-1-yl)propan-2-yl dihydrogen phosphate', 'NCGC00182029-01', 'Procif', 'UK-292663', '1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-((1H-1,2,4-triazol-1-yl)methyl)ethyl dihydrogen phosphate', 'Fosfluconazole [INN]', 'Fosfluconazole [INN:BAN]', 'UNII-3JIJ299EWH', '1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-[(1H-1,2,4-triazol-1-yl)methyl]ethyl dihydrogen phosphate', 'Fosfluconazole(INN)', 'Prodif (TN)', 'UK 292663', 'Fosfluconazole (JAN/INN)', 'FOSFLUCONAZOLE [JAN]', 'SCHEMBL378428', 'FOSFLUCONAZOLE [MART.]', 'FOSFLUCONAZOLE [WHO-DD]', 'CHEMBL1908301', 'DTXCID6028527', 'GHJWNRRCRIGGIO-UHFFFAOYSA-N', 'AMY38821', 'BCP09246', 'Tox21_112934', 's6467', 'AKOS027322694', 'CS-6032', 's11263', 'HY-100666', 'CAS-194798-83-9', 'FLUCONAZOLE DIHYDROGEN PHOSPHATE ESTER', 'D01429', 'FLUCONAZOLE DIHYDROGEN PHOSPHATE ESTER [MI]', 'Q1439361', '2-(2,4-difluorophenyl)-1,3-bis(1h-1,2,4-triazol-1-yl)-2-propyl dihydrogen phosphate', '2,4-DIFLUORO-.ALPHA.,.ALPHA.-BIS(1H-1,2,4-TRIAZOL-1-YLMETHYL)BENZYL ALCOHOL, DIHYDROGEN PHOSPHATE (ESTER)', '2,4-Difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol, dihydrogen phosphate (ester)', 'Fosfluconazole', 'Fosfluconazole', '194798-83-9']	386.070396	0.79809	both	mcedrug	pluskal_fda_drugs_5005_M4_id
FWMNVWWHGCHHJJ-SKKKGAJSSA-N	FWMNVWWHGCHHJJ	CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1	CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1	Difelikefalin	['Difelikefalin', '1024828-77-0', 'CR845', 'CR-845', 'MR13A9', 'Difelikefalin [INN]', 'FE202845', 'UNII-NA1U919MRO', 'NA1U919MRO', 'FE-202845', 'MR-13A9', 'Difelikefalin (CR845)', 'CR 845', 'SEQ ID NO: 2', '1024828-77-0 (free base)', '4-Piperidinecarboxylic acid, N1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-4-amino-', '4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid', '4-Piperidinecarboxylic acid, 4-amino-1-((2R)-6-amino-2-(((2R)-2-(((2R)-2-(((2R)-2-amino-1-oxo-3-phenylpropyl)amino)-1-oxo-3-phenylpropyl)amino)-4-methyl-1-oxopentyl)amino)-1-oxohexyl)-', '1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-4-aminopiperidine-4-carboxylic acid', '4-AMINO-1-(D-PHENYLALANYL-D-PHENYLALANYL-D-LEUCYL-D-LYSYL)PIPERIDINE-4-CARBOXYLIC ACID', '4-Piperidinecarboylic acid, 4-amino-1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-', 'N-((2R)-1-(((2R)-1-(((2R)-6-Amino-1-(4-amino-4-carboxy-1-piperidinyl)-1-oxo-2-hexanyl)amino)-4-methyl-1-oxo-2-pentanyl)amino)-1-oxo-3-phenyl-2-propanyl)-D-phenylalaninamide', 'DIFELIKEFALIN ACETATE [JAN]', 'difelicefalina', 'difelikefaline', 'difelikefalinum', 'Kapruvia', 'D-Phe-D-Phe-D-Leu-D-Lys-(gamma-(4-N-piperidinyl)amino carboxylic acid)', 'D-Phe-D-Phe-D-Leu-D-Lys-[gamma-(4-N-piperidinyl)amino carboxylic acid]', 'Difelikefalin TFA', 'Difelikefalin (USAN/INN)', 'Difelikefalin [USAN:INN]', 'DIFELIKEFALIN [USAN]', 'DIFELIKEFALIN [WHO-DD]', 'GTPL9044', 'CHEMBL3989915', 'SCHEMBL10316464', 'BDBM235785', 'DTXSID401032896', 'BCP24752', 'EX-A5855', 'AKOS040756421', 'AT30197', 'DB11938', 'BD177570', 'HY-17609', 'MS-31091', 'CR-845; FE-202845', 'CS-0014687', 'NS00072889', 'D11111', 'US9359399, 2', 'EN300-7445060', 'Q21098992', '4-amino-1-[(2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]piperidine-4-carboxylic acid', 'Difelikefalin', 'Difelikefalin', '1024828-77-0']	679.405732	0.7236800000000077	both	mcedrug	pluskal_fda_drugs_5005_M4_id
OFPXSFXSNFPTHF-UHFFFAOYSA-N	OFPXSFXSNFPTHF	O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1	O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1	oxaprozin	['oxaprozin', '21256-18-8', 'Daypro', '3-(4,5-Diphenyloxazol-2-yl)propanoic acid', '3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid', 'Alvo', 'Oxaprozinum', 'Oxaprozine', 'Deflam', 'Voir', '4,5-Diphenyl-2-oxazolepropionic acid', 'Oxaprozina', 'WY-21743', '4,5-Diphenyl-2-oxazolepropanoic acid', 'WY-21,743', '2-Oxazolepropanoic acid, 4,5-diphenyl-', 'Oxaprozine [INN-French]', 'Oxaprozinum [INN-Latin]', 'Oxaprozina [INN-Spanish]', 'WY 21743', 'NSC310839', 'Duraprost', 'Duraprox', 'Oxapro', 'Oxaprozinum;Wy21743', 'NSC-310839', 'Walix', 'MHJ80W9LRB', '3-(4,5-Diphenyl-2-oxazolyl)propenoic acid', '3-(diphenyl-1,3-oxazol-2-yl)propanoic acid', 'MFCD00215977', 'beta-(4,5-Diphenyloxazol-2-yl)propionic acid', 'NSC 310839', 'CHEBI:7822', 'EINECS 244-296-1', 'UNII-MHJ80W9LRB', 'BRN 1083168', 'CHEMBL1071', 'DTXSID1045118', 'HSDB 7586', '2-OXAZOLEPROPIONIC ACID, 4,5-DIPHENYL-', '.beta.-(4,5-Diphenyloxazol-2-yl)propionic acid', 'Wy21743', 'Danoprox', 'Dayrun', '3-(4,5-Diphenyl-2-oxazolyl)propanoic acid', 'CAS-21256-18-8', 'Oxaprozine (INN-French)', 'Oxaprozinum (INN-Latin)', 'Oxaprozina (INN-Spanish)', 'OXAPROZIN (MART.)', 'OXAPROZIN [MART.]', 'OXAPROZIN (USP-RS)', 'OXAPROZIN [USP-RS]', 'DTXCID9025118', 'OXAPROZIN (USP MONOGRAPH)', 'OXAPROZIN [USP MONOGRAPH]', 'Actirin', 'Xopane', 'Oxaprozin (USAN:USP:INN:BAN:JAN)', 'Oxaprozin [USAN:USP:INN:BAN:JAN]', 'SMR000058286', 'Daypro (TN)', 'SR-01000076053', 'oxaprosin', 'Durapro', 'Oxaprozi', 'Oxaprozin, solid', 'Oxaprozin,(S)', 'Oxaprozin- Bio-X', 'NCI310839', 'COXANTO', '4,5 Diphenyl 2 oxazolepropionic Acid', '4, 5-Diphenyl-2-oxazolepropionic acid', 'OXAPROZIN [INN]', 'OXAPROZIN [JAN]', 'OXAPROZIN [MI]', 'OXAPROZIN [HSDB]', 'OXAPROZIN [USAN]', 'Maybridge1_008800', 'Prestwick0_001060', 'Prestwick1_001060', 'Prestwick2_001060', 'Prestwick3_001060', 'Spectrum2_001696', 'Spectrum3_001078', 'Spectrum4_001231', 'Lopac-O-9637', 'OXAPROZIN [VANDF]', 'O 9637', 'OXAPROZIN [WHO-DD]', 'SCHEMBL3286', 'NCIStruc1_000799', 'NCIStruc2_000787', 'BIDD:PXR0149', 'Lopac0_000944', 'Oprea1_509470', 'BSPBio_001020', 'BSPBio_002696', 'KBioGR_001722', 'MLS000759535', 'MLS001424072', 'BIDD:GT0438', 'SPECTRUM1505267', 'SPBio_001652', 'SPBio_002940', 'Oxaprozin (JP17/USP/INN)', 'BPBio1_001122', 'GTPL7252', 'OXAPROZIN [ORANGE BOOK]', 'HMS566H22', 'KBio3_001916', 'M01AE12', 'HMS1571C22', 'HMS1922P17', 'HMS2051L15', 'HMS2093O08', 'HMS2098C22', 'HMS3262N10', 'HMS3393L15', 'HMS3652H17', 'HMS3715C22', 'HMS3885L11', 'Pharmakon1600-01505267', 'AMY32551', 'BCP28431', 'HY-B0808', 'Tox21_110059', 'Tox21_500944', '2-Oxazolepropanoic acid,5-diphenyl-', '2-Oxazolepropionic acid,5-diphenyl-', 'BDBM50002861', 'CCG-36508', 'NCGC00014711', 'NSC758949', 's4230', '4,5-diphenyloxazole-2-propanoic acid', 'AKOS000206807', 'Tox21_110059_1', 'CS-7975', 'DB00991', 'KS-5196', 'LP00944', 'NC00214', 'NSC-758949', 'SDCCGSBI-0050918.P004', 'NCGC00014711-01', 'NCGC00014711-02', 'NCGC00014711-03', 'NCGC00014711-04', 'NCGC00014711-05', 'NCGC00014711-06', 'NCGC00014711-07', 'NCGC00014711-08', 'NCGC00014711-09', 'NCGC00014711-10', 'NCGC00014711-11', 'NCGC00014711-14', 'NCGC00014711-15', 'NCGC00094249-01', 'NCGC00094249-02', 'NCGC00094249-03', 'NCGC00094249-04', 'NCGC00094249-05', 'NCGC00094249-06', 'NCGC00094249-07', 'NCGC00261629-01', 'Oxaprozin 100 microg/mL in Acetonitrile', 'AC-26512', 'BO164184', 'NCI60_002681', 'SY050819', 'SBI-0050918.P002', '3-(4,5-Diphenyl-2-oxazolyl)propionic acid', 'AB00514024', 'EU-0100944', 'NS00008254', 'O0377', 'SW197319-4', '3-(4, 5-Diphenyl-2-oxazolyl)propenoic acid', 'EN300-25629', '3-(4,5-Diphenyl-oxazol-2-yl)-propionic acid', 'C07356', 'D00463', 'AB00514024_08', 'AB00514024_09', 'A815225', '1-AMINOCYCLOBUTANE-CIS-1,3-DICARBOXYLICACID', 'J-013955', 'Q1749609', 'SR-01000076053-1', 'SR-01000076053-3', 'SR-01000076053-7', 'SR-01000076053-9', '3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid #', 'BRD-K25394294-001-05-7', 'BRD-K25394294-001-08-1', 'Z212055564', 'Oxaprozin, United States Pharmacopeia (USP) Reference Standard', 'BJ6', 'oxaprozin', 'Oxaprozin', '21256-18-8']	293.105193	3.211050000000002	both	mcedrug	pluskal_fda_drugs_5005_M4_id
ZSBOMTDTBDDKMP-OAHLLOKOSA-N	ZSBOMTDTBDDKMP	Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	Alogliptin	['Alogliptin', '850649-61-5', 'alogliptina', '(R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile', 'Alogliptin [INN]', 'UNII-JHC049LO86', 'alogliptine', 'alogliptinum', 'JHC049LO86', 'SYR322', 'CHEBI:72323', 'HSDB 8203', '2-({6-[(3r)-3-Aminopiperidin-1-Yl]-3-Methyl-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl}methyl)benzonitrile', 'DTXSID90234130', '2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile', '2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile', '2-((6-((3R)-3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl) benzonitrile', 'vipidia', '1246610-75-2', 'alogliptin tartrate', '2-((6-((3R)-3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile', 'ALOGLIPTIN [MI]', 'ALOGLIPTIN [VANDF]', 'ALOGLIPTIN [WHO-DD]', 'SCHEMBL121028', 'CHEMBL376359', 'GTPL6319', 'BDBM16285', 'HY-A0023A', 'A10BH04', 'DTXCID90156621', 'ZSBOMTDTBDDKMP-OAHLLOKOSA-N', '1347001-80-2', 'AMY22119', 'EX-A5446', 'Alogliptin pound SYR-322 pound(c)', 'MFCD09833196', 's2868', 's5365', 'AKOS025149226', 'CCG-267914', 'CCG-267915', 'CS-1617', 'DB06203', 'NCGC00386215-05', 'AC-26300', 'AS-19582', 'NS00071194', 'SW219186-1', 'EN300-6482025', 'Q4734170', 'BRD-K83003151-057-02-4', '2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile; (R)-2-[6-[3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ylmethyl]benzonitrile; 2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile; Alogliptin', '2-{6-[3(R)-Amino-piperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl}-benzonitrile', 'Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)-', 'Alogliptin', 'Alogliptin', '850649-61-5']	339.169525	1.7042299999999997	positive	mcedrug	pluskal_fda_drugs_5005_M5_id
WJEOLQLKVOPQFV-UHFFFAOYSA-N	WJEOLQLKVOPQFV	Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	Masitinib	['Masitinib', '790299-79-5', 'AB1010', 'Masatinib', 'Masitinib (AB1010)', 'AB-1010', 'Masitinib [INN]', 'AB 1010', 'masican', 'Kinavet', 'Masiviera', '4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-thiazolyl]amino]phenyl]benzamide', 'N-(4-Methyl-3-((4-(pyridin-3-yl)thiazol-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', 'M59NC4E26P', 'N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide', 'CHEMBL1908391', 'CHEBI:63450', 'Masitinib (INN)', 'MFCD09954132', '4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)benzamide', '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide', 'N-(4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide', '4-((4-Methylpiperazin-1-yl)methyl)-N-(4-methyl-3-((4-(pyridin-3-yl)-1,3-thiazol-2-yl)amino)phenyl)benzamide', 'Kinavet CA-1', 'masitinib methanesulfonate', 'UNII-M59NC4E26P', 'Mastinib', '4-((4-METHYLPIPERAZIN-1-YL)METHYL)-N-(4-METHYL-3-((4-PYRIDIN-3-YL-1,3-THIAZOL-2-YL)AMINO)PHENYL)BENZAMIDE', 'G65', 'MASITINIB [MI]', 'MASITINIB [MART.]', 'MASITINIB [WHO-DD]', 'MLS006010167', 'Masican (proposed trade name)', 'SCHEMBL717239', 'GTPL5656', 'EX-A080', 'WJEOLQLKVOPQFV-UHFFFAOYSA-N', 'DTXSID001000207', 'HMS3244J04', 'HMS3244J08', 'HMS3244J12', 'HMS3295G03', 'HMS3654I13', 'HMS3884E03', 'AMY14908', 'BCP01820', 'BDBM50355495', 'NSC755400', 'NSC800789', 's1064', 'AKOS005146325', 'AC-1908', 'BCP9000897', 'CCG-269680', 'CS-0134', 'DB11526', 'GS-6164', 'NSC-755400', 'NSC-800789', 'SB14844', 'NCGC00241103-01', 'NCGC00241103-03', 'NCGC00241103-04', 'NCGC00241103-06', 'NCGC00241103-09', '4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)thiazol-2-yl]amino]phenyl]benzamide', 'AC-30632', 'HY-10209', 'SMR004701275', 'SY259010', 'NS00072058', 'SW219247-1', 'D10229', 'AB01274735-01', 'AB01274735_02', 'A839556', 'Q-201339', 'Q1907109', 'BRD-K71035033-001-01-4', '4-(4-Methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino) -phenyl]-benzamide', '4-(4-Methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-phenyl]-benzamide', '4-[(4-Methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2(3H)-ylidene]amino}phenyl)benzamide', 'N-[4-Methyl-3-[[4-(3-Pyridyl)-2-thiazolyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide', 'Masitinib (mesylate)', '1048007-93-7', 'Masitinib', 'Masitinib (mesylate)', '1048007-93-7']	498.220181	3.5708400000000022	both	mcedrug	pluskal_fda_drugs_5005_M5_id
YMBXTVYHTMGZDW-UHFFFAOYSA-N	YMBXTVYHTMGZDW	CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1	CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1	Loxoprofen	['Loxoprofen', '68767-14-6', '2-(4-((2-Oxocyclopentyl)methyl)phenyl)propanoic acid', 'Loxoprofene', 'Loxoprofeno', 'Koloxo', 'Loxoprofen sodium', 'Loxoprofen [INN]', 'Loxoprofenum', 'sodium loxoprofen', '2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid', '2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid', 'Loxoprofen acid', 'MFCD00864331', 'CHEMBL19299', '3583H0GZAP', 'Loxoprofen sodium hydrate', 'alpha-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic acid', 'DTXSID1045164', 'CHEBI:76172', 'Loxoprofen (INN)', 'NCGC00015594-02', 'Loxoprofene [French]', 'Loxoprofenum [Latin]', '2-(4-((2-Oxocyclopentyl)methyl)-phenyl)propanoic acid', 'DTXCID9025164', 'Loxoprofeno [Spanish]', 'CAS-68767-14-6', 'UNII-3583H0GZAP', 'Loxoprofen, solid', 'LOXOPROFEN [MI]', 'LOXOPROFEN [WHO-DD]', 'Lopac0_000677', 'SCHEMBL24423', '(+-)-p-((2-Oxocyclopentyl)methyl)hydratropic acid', 'HMS3262G15', 'HMS3885N16', 'BCP10971', 'HY-B0578', 'Tox21_110178', 'Tox21_500677', 'BDBM50140320', 's4682', 'AKOS015906359', 'Tox21_110178_1', 'AC-8108', 'CCG-204763', 'DB09212', 'GS-3193', 'LP00677', 'SDCCGSBI-0050656.P002', 'NCGC00015594-03', 'NCGC00015594-04', 'NCGC00015594-08', 'NCGC00015594-09', 'NCGC00094037-01', 'NCGC00094037-02', 'NCGC00261362-01', 'NCGC00263577-01', 'AC-15776', 'SY113439', 'EU-0100677', 'L0244', 'NS00002488', 'CS-600; CS600; CS 600', 'D08149', 'EN300-249698', 'L 0664', '(+-)-((2-oxocyclopentyl)methyl)hydratropic acid', 'A836244', 'SR-01000075955', 'Q-201324', 'Q-300011', 'Q2759348', 'SR-01000075955-1', '2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic Acid', '2-[4-(2-Oxo-cyclopentylmethyl)-phenyl]-propionic acid', '2-[4-(2-oxocyclopentan-1-ylmethyl)phenyl]propionic acid', '(+/-)-P-((2-OXOCYCLOPENTYL)METHYL)HYDRATROPIC ACID', '2-[4-(2-Oxocyclopentan-1-ylmethyl)phenyl]-propionic Acid', '2-(4-((2-OXOCYCLOPENTAN-1-YL)METHYL)PHENYL)PROPIONIC ACID', 'Benzeneacetic acid, .alpha.-methyl-4-[(2-oxocyclopentyl)methyl]-', 'Loxoprofen', 'Loxoprofen', '68767-14-6']	246.125594	2.676980000000001	missing	mcedrug	pluskal_fda_drugs_5005_M5_id
LKDRXBCSQODPBY-ARQDHWQXSA-N	LKDRXBCSQODPBY	OCC1(O)OCC(O)C(O)C1O	OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	beta-D-Fructopyranose	['beta-D-Fructopyranose', '7660-25-5', 'Frutabs', 'laevoral', 'laevosan', 'fructosteril', 'levugen', 'R73GS1TJE0', '(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol', 'CHEBI:41005', 'HSDB 526', '(2R,3S,4R,5R)-2-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol', 'UNII-R73GS1TJE0', 'BRN 1423189', 'Fructopyranose, beta-D-', 'BDF', 'Fructose, pyranose form', '.beta.-D-Fructopyranose', '4-01-00-04402 (Beilstein Handbook Reference)', '3oay', 'beta-fructopyranose', 'beta-D,L-fructose', 'Epitope ID:164059', 'beta-D-(-)-FRUCTOSE', 'SCHEMBL366014', 'DTXSID0023082', 'LKDRXBCSQODPBY-ARQDHWQXSA-N', 'HY-N0395', 'BETA-D-FRUCTOPYRANOSE [HSDB]', '(+)-.BETA.-D-FRUCTOPYRANOSE', 'AKOS006272120', 'CS-8113', 'AS-75443', 'F0060', 'NS00123182', 'D85171', 'Q63390501', 'Fructose', 'beta-D-Fructopyranose', 'Fructose', '7660-25-5']	180.063388	-3.2198	missing	mcedrug	pluskal_fda_drugs_5005_M5_id
NZLVRVYNQYGMAB-UHFFFAOYSA-N	NZLVRVYNQYGMAB	CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1	CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1	pimethixene	['pimethixene', '314-03-4', 'Calmixene', 'PIMETIXENE', 'Pimethixene [INN]', 'BP 400', '1-methyl-4-(9H-thioxanthen-9-ylidene)piperidine', '1-methyl-4-thioxanthen-9-ylidenepiperidine', 'BP-400', '9-(1-Methyl-4-piperidylidene)thioxanthene', '1-Methyl-4-(thioxanthen-9-ylidene)piperidine', 'CHEMBL152408', 'Mepithiathene', 'Calmixen', 'Piperidine, 1-methyl-4-thioxanthen-9-ylidene-', 'T46J20J26F', 'Pimethixene (INN)', 'Piperidine, 1-methyl-4-(9H-thioxanthen-9-ylidene)-', 'NSC-757828', 'Pimethixenum', 'Pimetixeno', 'Pimethixenum [INN-Latin]', 'Pimetixeno [INN-Spanish]', 'EINECS 206-240-4', 'CAS-13187-06-9', 'BRN 4143937', 'Pimethixen', 'UNII-T46J20J26F', 'Pimethixene?', 'Calmixene (TN)', 'Spectrum_001324', 'Prestwick0_000294', 'Prestwick1_000294', 'Prestwick2_000294', 'Prestwick3_000294', 'Spectrum3_001441', 'Spectrum4_000424', 'Spectrum5_001353', 'PIMETHIXENE [MART.]', 'Oprea1_122930', 'BSPBio_000228', 'BSPBio_002901', 'KBioGR_000748', 'KBioSS_001804', 'PIMETHIXENE [WHO-DD]', 'DivK1c_000432', 'SCHEMBL301596', 'SPBio_002447', 'BPBio1_000252', 'DTXSID0048476', 'CHEBI:94787', 'KBio1_000432', 'KBio2_001804', 'KBio2_004372', 'KBio2_006940', 'KBio3_002401', 'NINDS_000432', 'HY-B1101', 'BDBM50097224', 'AKOS015850901', 'CS-4692', 'DB13292', 'NSC 757828', 'IDI1_000432', 'NCGC00016698-01', 'NCGC00016698-02', 'NCGC00016698-03', 'AC-13161', 'BS-49377', 'SBI-0051926.P002', '1-methyl-4-(9-thioxanthenylidene)piperidine', '1-Methyl-4-thioxanthen-9-ylidene-piperidine', 'AB00053710', 'NS00007237', 'D07406', 'E73927', 'AB00053710_06', 'EN300-18563908', 'Q6676377', 'BRD-K88090157-050-04-1', 'BRD-K88090157-050-06-6', 'Pimethixene maleate', '13187-06-9', 'pimethixene', 'Pimethixene maleate', '13187-06-9']	293.123821	4.353260000000003	positive	mcedrug	pluskal_fda_drugs_5005_M5_id
ZCCUWMICIWSJIX-NQJJCJBVSA-O	ZCCUWMICIWSJIX	CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(NP(=O)(O)O)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1	Ceftaroline anhydrous base	['Ceftaroline anhydrous base', 'Ceftaroline fosamil anhydrous base', '402741-13-3', 'Pyridinium, 4-(2-(((6R,7R)-2-carboxy-7-(((2Z)-(ethoxyimino)(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetyl)amino)-8-oxo-5-thia-1- azabicyclo(4.2.0)oct-2-en-3-yl)thio)-4-thiazolyl)-1-methyl-', 'ceftaroline-fosamil', 'SCHEMBL13196855', 'DTXSID80193262', 'NCGC00483038-01', 'PD063108', 'ceftaroline', 'Ceftaroline fosamil', '229016-73-3', 'Ceftaroline inner salt', 'CHEBI:70718', 'UNII-7P6FQA5D21', 'ceftarolina fosamilo', 'ceftarolinum fosamilum', 'PPI-0903', 'Ceftaroline fosamil anhydrous', 'Ceftaroline Fosamil Inner salt', '7P6FQA5D21', 'TAK-599', 'Ceftaroline fosamil (inner salt)', 'DTXSID60177444', '(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Pyridinium, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, inner salt', 'Pyridinium, 4-(2-(((6R,7R)-2-carboxy-7-(((2Z)-2-(ethoxyimino)-1-oxo-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)ethyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)thio)-4-thiazolyl)-1-methyl-, inner salt', 'TAK599', '(6R,7R)-7-({(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '(6R,7R)-7-(((2Z)-2-(ethoxyimino)-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetyl)amino)-3-((4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl)sulfanyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '(6R,7R)-7-((2Z)-2-ethoxyimino-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetyl)amino)-3-(4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl)sulfanyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate', '(6R,7R)-7-[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '7-(((2Z)-2-(ethoxyimino)-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetyl)amino)-3-((4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl)sulfanyl)-3,4-didehydrocepham-4-carboxylate', '7-({(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,4-didehydrocepham-4-carboxylate', 'PPI0903', 'Ceftaroline fosamil [USAN:INN:BAN]', '(6R,7R)-7-(((2Z)-(Ethoxyimino)(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetyl)amino)-3-((4-(1-methylpyridinium-4-yl)thiazol-2-yl)sulfanyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carboxylate monoacetate monohydrate', 'CHEMBL501122', 'SCHEMBL1464037', 'DTXCID1099935', 'J01DI02', 'BDBM50482776', 'AKOS040757525', 'DB06590', 'HY-14738', 'CS-0003529', 'EN300-21831212', '(6R, 7R)-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1, 2, 4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1, 3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', '(6R,7R)-7-(((2Z)-(ETHOXYIMINO)(5-(PHOSPHONOAMINO)-1,2,4-THIADIAZOL-3-YL)ACETYL)AMINO)-3-((4-(1-METHYLPYRIDINIUM-4-YL)THIAZOL-2-YL)SULFANYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-EN-2-CARBOXYLATE', '4-(2-{[(6R,7R)-2-carboxylato-7-[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium', '4-[2-[[(6R,7R)-2-Carboxy-7-[[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-pyridinium Inner Salt', 'Pyridinium, 4-(2-(((6R,7R)-2-carboxy-7-(((2Z)-2-(ethoxyimino)-1-oxo-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)ethyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)thio)-4-thiazolyl)-1-methyl-', '400827-46-5', 'Ceftaroline anhydrous base', 'Ceftaroline fosamil', '400827-46-5']	685.017557	0.2963500000000006	missing	mcedrug	pluskal_fda_drugs_5005_M5_id
HVYWMOMLDIMFJA-DPAQBDIFSA-N	HVYWMOMLDIMFJA	CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	cholesterol	['cholesterol', '57-88-5', 'Cholesterin', 'Cholest-5-en-3beta-ol', 'Cholesteryl alcohol', 'Dythol', 'Cholestrin', 'Cordulan', 'Dusoline', 'Dusoran', 'Cholesterine', 'Cholestrol', 'Hydrocerin', 'Lidinite', 'Kathro', 'Lanol', 'Super hartolan', 'Lidinit', 'Cholesterol base H', 'Provitamin D', 'Nimco cholesterol base H', '(-)-Cholesterol', 'Cholesterinum', 'Tegolan', '5:6-Cholesten-3beta-ol', '3beta-Hydroxycholest-5-ene', '(3beta)-cholest-5-en-3-ol', 'Tegolan (VAN)', 'Cholest-5-en-3-beta-ol', '5-Cholesten-3beta-ol', 'CCRIS 2834', 'Cholest-5-en-3-ol (3beta)-', 'HSDB 7106', 'Cholest-5-en-3-ol', '3beta-Hydroxy-5-cholestene', 'NSC 8798', '(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '3-beta-Hydroxycholest-5-ene', '5-Cholesten-3B-ol', 'Cholest-5-en-3-ol (3.beta.)-', 'Dastar', 'CHEBI:16113', 'Provitamin-d', 'Cholest-5-en-3-ol, (3beta)-', 'AI3-03112', 'delta(sup 5)-Cholesten-3-beta-ol', 'Fancol CH', 'NSC-8798', '3h-cholesterol', 'EINECS 200-353-2', 'UNII-97C5T2UQ7J', '97C5T2UQ7J', 'DTXSID3022401', 'Nimco cholesterol base No. 712', 'NSC8798', '5-cholestene-3beta-ol', '5:6-Cholesten-3-ol', '(3beta,14beta,17alpha)-cholest-5-en-3-ol', '5-Cholesten-3.beta.-ol', 'Cholest-5-en-3.beta.-ol', '5,6-Cholesten-3.beta.-ol', '3.beta.-Hydroxycholest-5-ene', 'DTXCID402401', 'EC 200-353-2', 'MFCD00003646', '129111-15-5', 'NCGC00159351-02', 'CHOLESTEROL (II)', 'CHOLESTEROL [II]', 'CHOLESTEROL (IARC)', 'CHOLESTEROL [IARC]', 'CHOLESTEROL (MART.)', 'CHOLESTEROL [MART.]', 'CHOLESTEROL (USP-RS)', 'CHOLESTEROL [USP-RS]', 'CHOLESTEROL (EP MONOGRAPH)', 'CHOLESTEROL [EP MONOGRAPH]', 'Cholesterol-t', '(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '(3H)-Cholesterol', 'epicholesterin', 'Cholesterol [BAN:JAN:NF]', '?Cholesterol', '.DELTA.5-Cholesten-3-.beta.-ol', '80356-14-5', '1zhy', 'Cholesterol,(S)', 'Cholest-5-en-3-ol, (3.beta.)- #', 'Cholesterol1551', 'Cholesterol (TN)', '20-epi-cholesterol', '20-iso-cholesterol', 'Cholesterol, 94%', 'Liquid crystal CN/9', '(+)-ent-Cholesterol', 'cholest-5-en-3b-ol', '5-Cholesten-3ss--ol', 'Cholesterol (>99%)', 'Cholesterol, 99.0%', 'CHOLESTEROL [MI]', 'ALF component cholesterol', 'CHOLESTEROL [JAN]', 'ALFQ component cholesterol', 'Cholesterol (JP17/NF)', 'CHOLESTEROL [HSDB]', 'CHOLESTEROL [INCI]', 'Phospholipon & Cholesterol', 'Delta5-Cholesten-3beta-ol', 'Epitope ID:150761', 'CHOLESTEROL [VANDF]', '3beta-cholest-5-en-3-ol', '3ss--Hydroxy-5-cholestene', 'CHOLESTERINUM [HPUS]', 'BIDD:PXR0095', '(3b)-cholest-5-en-3-ol', 'CHOLESTEROL [WHO-DD]', '5:6-Cholesten-3.beta.-ol', '20bFH-cholest-5-en-3b-ol', 'BIDD:ER0548', 'Cholest-5-en-3-ol (3beta)-, labeled with tritium', 'CHEMBL112570', 'Cholest-5-en-3-ol (3beta)', 'GTPL2718', 'BDBM20192', '(20bFH)-cholest-5-en-3b-ol', 'CHEBI:140435', '(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol', '10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'Cholesterol, Sigma Grade, >=99%', 'HY-N0322', 'Tox21_111595', 'Analytical Reagent,>95.0%(HPLC)', 'CMC_13392', 'LMST01010001', 's4154', 'AKOS005267135', 'Cholest-5-en-3-ol, (3-.beta.)-', 'CS-5106', 'DB04540', 'GS-6857', 'CAS-57-88-5', 'Cholesterol, NIST(R) SRM(R) 911c', 'SMP1_000069', 'NCGC00159351-03', '22243-67-0', 'BP-26125', 'Cholesterol 10 microg/mL in Acetonitrile', 'Cholesterol, tested according to Ph.Eur.', 'C3624', 'Cholesterol, from lanolin, >=95.0% (GC)', 'Cholesterol, from lanolin, >=99.0% (GC)', 'NS00005787', 'Army Liposome Formulation component cholesterol', 'C00187', 'D00040', 'EN300-323186', 'F70214', 'Q43656', 'AB00443913_03', 'Cholesterol, >=95% (GC), powder, Ash, free', 'Cholesterol, Vetec(TM) reagent grade, >=92.5%', 'Soya phospholipon & Cholesterol (2:1 molar ratio)', 'W-105431', '5BBA213B-ECF4-44AF-8AAF-8A0120F2F886', 'WLN: L E5 B666 LUTJ A1 E1 FY1&3Y1&1 OQ', 'Z2033589790', 'Cholesterol, European Pharmacopoeia (EP) Reference Standard', 'Cholesterol, powder, BioReagent, suitable for cell culture, >=99%', 'Cholesterol, United States Pharmacopeia (USP) Reference Standard', 'Cholesterol, Pharmaceutical Secondary Standard; Certified Reference Material', '(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol', '(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-5-ol', 'cholesterol', 'Cholesterol', '57-88-5']	386.354866	7.388700000000009	missing	mcedrug	pluskal_fda_drugs_5005_M5_id
VXFJYXUZANRPDJ-WTNASJBWSA-N	VXFJYXUZANRPDJ	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21	trandolapril	['trandolapril', '87679-37-6', 'Mavik', 'Gopten', 'Odrik', 'Trandolaprilum [Latin]', 'RU 44570', 'Trandolaprilum', 'RU-44570', 'CCRIS 6594', 'UNII-1T0N3G9CRC', '1T0N3G9CRC', 'DTXSID2023692', 'RU44570', 'NSC-758939', 'Trandolapril [USP:INN:BAN]', 'CHEBI:9649', 'DTXCID003692', '(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid', 'HSDB 8392', 'TARKA COMPONENT TRANDOLAPRIL', 'TRANDOLAPRIL COMPONENT OF TARKA', 'NSC 758939', '(2S,3aR,7aS)-1-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester', 'NCGC00182079-02', 'Trandolaprilum (Latin)', 'Udrik', 'TRANDOLAPRIL (MART.)', 'TRANDOLAPRIL [MART.]', '(2S,3aR,7aS)-1-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)octahydro-1H-indole-2-carboxylic acid', '1H-Indole-2-carboxylic acid, 1-((2S)-2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydro-, (2S,3aR,7aS)-', '1H-Indole-2-carboxylic acid, octahydro-1-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-, (2S-(1(R*(R*)),2-alpha,3a-alpha,7a-beta))-', 'TRANDOLAPRIL (USP-RS)', 'TRANDOLAPRIL [USP-RS]', 'Trandolapril (USP:INN:BAN)', 'Odric', 'Preran', 'TRANDOLAPRIL (EP MONOGRAPH)', 'TRANDOLAPRIL [EP MONOGRAPH]', 'TRANDOLAPRIL (USP MONOGRAPH)', 'TRANDOLAPRIL [USP MONOGRAPH]', '(2S)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid', '(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid', '1H-INDOLE-2-CARBOXYLIC ACID, OCTAHYDRO N-((2S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YL)-1-ALANYL (2S,3AR,7AS)', 'CAS-87679-37-6', 'Mavik (TN)', 'NCGC00095153-01', '(2S,3aR,7aS)-1-[(S)-N-[(S)-1-Carboxy-3-phenylpropyl]alanyl]hexahydro-2-indolinecarboxylic acid, 1-ethyl ester', 'Trandolapril; (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]propanoyl]octahydro-1H-indole-2-carboxylic acid', 'Trandolapril Tablets', '1-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydro-1H-indol-2-carboxylic acid', 'TRANDOLAPRIL [MI]', 'TRANDOLAPRIL [INN]', 'TRANDOLAPRIL [JAN]', 'CHEMBL1519', 'TRANDOLAPRIL [VANDF]', 'SCHEMBL16610', 'BIDD:GT0804', 'TRANDOLAPRIL [WHO-DD]', 'Trandolapril (JAN/USP/INN)', 'GTPL6453', 'C09AA10', 'HMS3262J10', 'TRANDOLAPRIL [ORANGE BOOK]', 'HY-B0592', 'Tox21_111453', 'Tox21_113152', 'Tox21_500924', 'BDBM50369775', 's6468', 'AKOS015843316', 'AKOS015896050', 'CCG-222228', 'DB00519', 'KS-1467', 'LP00924', 'SDCCGSBI-0633768.P001', 'NCGC00182079-01', 'NCGC00182079-03', 'NCGC00182079-09', 'NCGC00261609-01', '(2S,3aR,7aS)-1-(N-((1S)-1-((Ethyloxy)carbonyl)-3-phenylpropyl)-L-alanyl)octahydro-1H-indole-2-carboxylic Acid', 'NS00001070', 'Trandolapril, >=98% (HPLC), white powder', 'D00383', 'W18796', 'EN300-7481395', 'A842336', 'Q929420', 'SR-02000000917', 'SR-02000000917-2', 'BRD-K28550399-001-01-4', 'Trandolapril, European Pharmacopoeia (EP) Reference Standard', 'Trandolapril, United States Pharmacopeia (USP) Reference Standard', '(2S,3aR,7aS)-1-((2S)-2-(((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acid', '(2S,3aR,7aS)-1-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acid', '(2S,3aR,7aS)-1-((S)-N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)alanyl)hexahydro-2-indoline  carboxylic  acid', '(2s,3ar,7as)-1-[(2s)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1h-indole-2-carboxylic acid', '(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-Ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid', '2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid, Mavik', 'Trandolapril/(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-Ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylicacid', 'trandolapril', 'Trandolapril', '87679-37-6']	430.246772	2.71859	both	mcedrug	pluskal_fda_drugs_5005_M5_id
ZFXYFBGIUFBOJW-UHFFFAOYSA-N	ZFXYFBGIUFBOJW	Cn1c(=O)c2c(nc[nH]2)n(C)c1=O	Cn1c(=O)c2c(nc[nH]2)n(C)c1=O	theophylline	['theophylline', '58-55-9', '1,3-Dimethylxanthine', 'Elixophyllin', 'Theophylline anhydrous', 'Theophyllin', 'Theolair', 'Nuelin', 'Respbid', 'Theocin', 'Elixophylline', 'Lanophyllin', 'Pseudotheophylline', 'Solosin', 'Theovent', 'Uniphyl', 'Slo-phyllin', 'Theo-dur', 'Armophylline', 'Liquophylline', 'Parkophyllin', 'Accurbron', 'Aerolate', 'Bronkodyl', 'Doraphyllin', 'Elixicon', 'Maphylline', 'Medaphyllin', 'Optiphyllin', 'Teofyllamin', 'Theocontin', 'Theograd', 'Uniphyllin', 'Xantivent', 'Austyn', 'Elixex', 'Teolair', 'Theobid', 'Theofol', 'Theolix', 'Acet-theocin', 'Slo-bid', 'Aerolate III', 'Euphylong', 'Synophylate', 'Theacitin', 'Theophyl-225', 'Duraphyl', 'Sustaire', 'Somophyllin-t', 'Constant-T', 'Teofilina', 'Theochron', 'Asmax', 'Quibron T/SR', 'Theal tablets', '1,3-dimethyl-7H-purine-2,6-dione', 'Theophylline, anhydrous', 'Bronkodyl SR', 'Theoclair-SR', 'Theoclear LA', 'Quibron-T', 'Spophyllin retard', 'Aquaphyllin', 'Theophyline', 'Theoclear 80', 'Theodur', 'Theostat 80', 'Theo-11', '3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione', 'Choledyl SA', 'Synophylate-L.A. Cenules', 'Theo-Dur-Sprinkle', 'Elixomin', 'Theodel', 'Theolixir', 'Theophyl', 'LaBID', 'Elixophyllin SR', 'Theophylline-SR', 'Pro-vent', 'Somophyllin-CRT', 'Theo-24', 'Aerolate SR', 'Theophyl-SR', 'Somophyllin-DF', 'Theona P', 'Uni-Dur', 'Theoclear-80', 'Quibron-T/SR', 'T-Phyl', 'Pulmidur', 'Theoclear-200', 'Teonova', 'Unifyl', 'Theolair-SR', 'Theobid Jr.', 'GS 2591A', 'Euphylline', 'Theoclear L.A.-130', 'C7H8N4O2', 'Bronkotabs', 'Xanthine, 1,3-dimethyl-', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'Theo-Organidin', 'NSC 2066', '1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'X 115', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-', 'CCRIS 4729', '1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'HSDB 3399', 'Doxophylline metabolite m3', 'Theophylline melting point standard', 'Theal tabl.', 'NSC-2066', 'EINECS 200-385-7', 'Purine-2,6(1H,3H)-dione, 1,3-dimethyl-', 'UNII-0I55128JYK', 'Theophylline,anhydrous', 'DTXSID5021336', 'CHEBI:28177', 'AI3-50216', '0I55128JYK', '2,6-Dihydroxy-1,3-dimethylpurine', '1,3-dimethyl-1H-purine-2,6(3H,9H)-dione', 'Cetraphylline', 'Etheophyl', 'Aerobin', 'MFCD00079619', 'Theopek', 'Theospan', 'CHEMBL190', 'Theophylline [USP]', 'NSC-757346', '1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine', 'Theophylline-1,3-15N2-2-13C', 'AEROLATE JR', '1246816-25-0', 'MLS000069390', 'DTXCID001336', '1,3-Dimethylxanthine;Theo-24', '75448-53-2', 'Diffumal', 'Egifilin', 'Physpan', 'THEOCLEAR-100', 'LASMA', 'NSC2066', 'EC 200-385-7', '84718-95-6', '58-55-9 (ANHYDROUS)', 'Theophylline (1,3-dimethylxanthine)', 'Theophylline-1,3-15N2,13C', 'THEOCLEAR L.A.-260', 'Teofilina [Polish]', 'NCGC00018117-07', 'NCGC00018117-17', 'Mudrane', 'SMR000058537', 'Talotren', 'Teosona', 'Theokin', 'Theotard', 'Hylate', 'Theobid Duracap', 'Theophylline (USP)', 'Nuelin SA', 'Bronchodid Duracap', 'Uniphyllin continus', '50857-74-4', 'THEOPHYLLINE (USP-RS)', 'THEOPHYLLINE [USP-RS]', '1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-', 'THEOPHYLLINE (II)', 'Teocen 200', 'UNII-C137DTR5RG', 'THEOPHYLLINE (IARC)', 'Elixophyllin(e)', 'Theodur G', 'CAS-58-55-9', 'THEOPHYLLINE AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Theolair (TN)', 'Elixophyllin (TN)', 'Uniphyl (TN)', 'THEOPHYLLINE (EP IMPURITY)', 'Quibron-t (TN)', 'Theodur G (TN)', 'THEOPHYLLINE 0.04% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.08% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.16% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.2% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.32% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.4% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE (USP MONOGRAPH)', 'DIMENHYDRINATE IMPURITY A (EP IMPURITY)', 'DIMENHYDRINATE IMPURITY A [EP IMPURITY]', 'PENTOXIFYLLINE IMPURITY C (EP IMPURITY)', 'PENTOXIFYLLINE IMPURITY C [EP IMPURITY]', 'Anhydrous, Theophylline', 'NSC 757346', 'SR-01000075195', 'CAFFEINE IMPURITY A (EP IMPURITY)', 'Theo-24 (TN)', 'DICURIN PROCAINE COMPONENT THEOPHYLLINE', 'DIPROPHYLLINE IMPURITY B (EP IMPURITY)', 'Liquoplylline', 'Duraphy', 'Telbans', 'THEOPHYLLINE MONOHYDRATE (EP MONOGRAPH)', 'Physpa', 'Unidur', 'THEOPHYLLINE COMPONENT OF DICURIN PROCAINE', 'MERSALYL-THEOPHYLLINE COMPONENT THEOPHYLLINE', 'Unicontin CR', 'CAFFEINE MONOHYDRATE IMPURITY A (EP IMPURITY)', '4eoh', 'Aescin-IIA', 'Theophylline form II', 'theophylline solu-tion', 'component of Primatene', 'Xanthine,3-dimethyl-', 'Opera_ID_76', 'Spectrum_001038', 'Theophylline (JP17)', '2a3a', 'Prestwick0_000820', 'Prestwick0_000873', 'Prestwick1_000820', 'Prestwick1_000873', 'Prestwick2_000820', 'Prestwick2_000873', 'Prestwick3_000820', 'Prestwick3_000873', 'Spectrum2_000842', 'Spectrum3_000672', 'Spectrum4_000353', 'Spectrum5_001232', 'THEOPHYLLINE [MI]', '8-(2-Furyl)theophylline', 'UPCMLD-DP123', 'component of Theo-Organidin', 'SCHEMBL4915', 'Theophylline Anhydrous,(S)', '1,3-dimethyl-1,3,7-trihydropurine-2,6-dione', 'Lopac0_000014', 'BSPBio_000719', 'BSPBio_000945', 'BSPBio_002363', 'component of Dicurin Procaine', 'GTPL413', 'KBioGR_000785', 'KBioSS_001518', 'Pentoxifylline EP Impurity F', 'MLS002152943', 'MLS002153487', 'MLS004491910', 'MLS006011970', 'BIDD:ER0557', 'BIDD:GT0151', 'DivK1c_000203', 'SPECTRUM1500568', 'THEOPHYLLINE [WHO-DD]', 'SPBio_000823', 'SPBio_002640', 'SPBio_002866', 'BPBio1_000791', 'BPBio1_001041', 'SCHEMBL8312163', 'DIMENHYDRINATE IMPURITY A', 'component of Tedral (Salt/Mix)', 'UPCMLD-DP123:001', 'BCBcMAP01_000071', 'BDBM10847', 'BDBM82053', 'component of Quibron (Salt/Mix)', 'HMS500K05', 'KBio1_000203', 'KBio2_001518', 'KBio2_004086', 'KBio2_006654', 'KBio3_001583', 'component of Hecadrol (Salt/Mix)', 'NINDS_000203', 'Theophylline, 1mg/ml in Methanol', 'HMS1921E03', 'HMS2089A06', 'HMS2092M05', 'HMS2233E16', 'HMS3259O06', 'HMS3369N14', 'Pharmakon1600-01500568', 'component of Primatene (Salt/Mix)', 'BCP30664', 'component of Bronkotabs (Salt/Mix)', 'HY-B0809', 'STR01537', 'Theophylline 1.0 mg/ml in Methanol', 'Theophylline, >=99.0% (HPLC)', 'Tox21_110827', 'Tox21_202375', 'Tox21_300028', 'CCG-20301', 'HB2849', 'NSC757346', 'PDSP1_001018', 'PDSP1_001234', 'PDSP2_001002', 'PDSP2_001218', 'THEOPHYLLINE ANHYDROUS [HSDB]', 'THEOPHYLLINE,ANHYDROUS [VANDF]', 'AKOS000120961', 'AKOS005434016', 'component of Quibron Plus (Salt/Mix)', 'Tox21_110827_1', 'component of Quibron-T/SR (Salt/Mix)', 'component of Theo-organdin (Salt/Mix)', 'component of Theolair plus (Salt/Mix)', 'CS-4158', 'DB00277', 'NC00542', 'Purine-2,3H)-dione, 1,3-dimethyl-', 'SDCCGMLS-0066620.P001', 'SDCCGSBI-0050003.P005', 'component of Theo-Organidin (Salt/Mix)', 'IDI1_000203', 'SMP1_000291', 'component of Slo-phyllin GG (Salt/Mix)', 'NCGC00018117-01', 'NCGC00018117-02', 'NCGC00018117-03', 'NCGC00018117-04', 'NCGC00018117-05', 'NCGC00018117-06', 'NCGC00018117-08', 'NCGC00018117-09', 'NCGC00018117-10', 'NCGC00018117-11', 'NCGC00018117-12', 'NCGC00018117-13', 'NCGC00018117-14', 'NCGC00018117-15', 'NCGC00018117-16', 'NCGC00018117-18', 'NCGC00018117-19', 'NCGC00018117-20', 'NCGC00018117-23', 'NCGC00018117-37', 'NCGC00022112-03', 'NCGC00022112-04', 'NCGC00022112-05', 'NCGC00022112-07', 'NCGC00022112-08', 'NCGC00022112-09', 'NCGC00022112-10', 'NCGC00022112-11', 'NCGC00022112-12', 'NCGC00254040-01', 'NCGC00259924-01', 'WLN: T56 BM DN FNVNVJ F1 H1', 'AC-20328', 'component of Dicurin Procaine (Salt/Mix)', 'NCI60_001736', 'SMR003435989', 'SY066799', 'Theophylline, anhydrous, >=99%, powder', 'component of Primatene tablets (Salt/Mix)', 'Purine,6(1H,3H)-dione, 1,3-dimethyl-', 'SBI-0050003.P004', 'component of Mudrane GG elixir (Salt/Mix)', 'Theophylline 100 microg/mL in Acetonitrile', '1H-Purine-2, 3,7-dihydro-1,3-dimethyl-', 'AB00052106', 'NS00010258', 'T0179', 'EN300-21503', 'aminophylline|choline theophyllinate|guaifylline', 'C07130', 'D00371', 'D85002', 'AB00052106-20', 'AB00052106-22', 'AB00052106-23', 'AB00052106_24', 'AB00052106_25', 'AB00052106_26', 'A900445', 'L000595', 'Q407308', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #', 'Q-201819', 'SR-01000075195-1', 'SR-01000075195-3', 'SR-01000075195-5', 'BRD-K97799481-001-02-0', 'BRD-K97799481-001-12-9', 'BRD-K97799481-002-03-6', 'F2173-0145', 'Z203045518', '3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrate', 'A3133D49-AAB6-49A1-B60B-B5198F327D3F', 'Theophylline, British Pharmacopoeia (BP) Reference Standard', 'Theophylline, European Pharmacopoeia (EP) Reference Standard', 'Theophylline melting point standard, United States Pharmacopeia (USP) Reference Standard', 'Theophylline, Pharmaceutical Secondary Standard; Certified Reference Material', 'Theophylline;1,3-Dimethylxanthine; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione', '8061-56-1', 'InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9', 'Theo-24;1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione ;1,3-Dimethylxanthine;1,3-dimethyl-xanthin', 'Theophylline melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'Theophylline, certified reference material, United States Pharmacopeia (USP) Reference Standard', 'theophylline', 'Theophylline', '58-55-9']	180.064725	0.3316599999999997	both	mcedrug	pluskal_fda_drugs_5005_M6_id
GVJHHUAWPYXKBD-UHFFFAOYSA-N	GVJHHUAWPYXKBD	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1O	Cc1c(C)c2c(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)c(C)c1O	DL-ALPHA-TOCOPHEROL	"['DL-ALPHA-TOCOPHEROL', '10191-41-0', 'alpha-tochopherol', 'dl-|A-tocopherol', 'TOCOPHEROL', 'Ephanyl', 'Tocopheroxy radical', 'DL-alpha tocopherol', 'alpha-Tocopherol, DL-', 'all-rac-alpha-Tocopherol', '113085-06-6', 'Vitamin E DL-alpha', '1406-18-4', 'dl-.alpha.-Tocopherol', '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol', 'DL-5,7,8-trimethyltocol', '7QWA1RIO01', '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol', 'CHEMBL49563', 'a-Tocopherol', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-', 'DL-alpha-Tocopherol (Vitamin E)', '.alpha.-Tocopherol', '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol', 'all-rac-alpha-Tocopherol (Vitamin E)', ""(2S, 4'R, 8'S)-alpha-Tocopherol"", ""(2S, 4'S, 8'S)-alpha-Tocopherol"", 'd-.alpha.-Tocopherol', '6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-', 'alpha-Tocopherol-[D6] (Vitamin E-[D6])', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol', '(2R)-alpha-Tocopherol (Mixture of Diastereomers)', 'Evitaminum', 'Waynecomycin', 'Almefrol', 'Emipherol', 'Etamican', 'Vitayonon', 'Ilitia', 'Vitaplex E', 'Spavit E', 'ido-E', 'DL-alpha-Tocopherol (Vitamin E) 10 microg/mL in Acetonitrile', 'Endo E', 'Vita E', 'Antisterility vitamin', 'DL-Tocopherol', 'RRR-alpha-tocopherol', ""(2R, 4'S, 8'R)-alpha-Tocopherol"", ""(2R, 4'S, 8'S)-alpha-Tocopherol"", ""(2S, 4'S, 8'R)-alpha-Tocopherol"", '2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol', 'Tocopheroxyl radical', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol', '(+-)-alpha-Tocopherol', 'SR-05000001813', '5,6 Trans-Calcipotriol', 'UNII-7QWA1RIO01', 'DTXSID8021355', 'CCRIS 5853', 'NSC-20812', 'dl-?-Tocopherol', '3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol', '.alpha.-Tokoferol', '.alpha. Tocopherol', 'EINECS 233-466-0', '5,8-Trimethyltocol', 'Tocopherol (JP17)', 'BRN 0094012', 'Spectrum_001195', 'DL- alpha -Tocopherol', 'DL-all-rac-A-Tocopherol', 'Spectrum2_000722', 'Spectrum3_001338', 'Spectrum4_001771', 'Spectrum5_000381', '.Alpha.-tocopherol, DL-', 'EC 233-466-0', 'RONOTEC DF 120', 'IRGANOX E 210', 'UVINUL 2000AO', 'TOCOPHEROL, DL-ALPHA', 'SCHEMBL22303', 'BSPBio_003095', 'KBioGR_002282', 'KBioSS_001675', 'SPECTRUM310039', '(all-R)-.alpha.-Tocopherol', '5-17-04-00168 (Beilstein Handbook Reference)', 'DivK1c_000533', 'INS NO.307C', 'SPBio_000644', 'RAC-.ALPHA.-TOCOPHEROL', 'alpha-Tocopherol, >=95.5%', 'INS-307C', 'SCHEMBL14315133', '(.+-.)-Med-E', '(.+/-.)-.alpha.-Tocopherol', 'CHEBI:93909', 'HMS501K15', 'HSDB 8261', 'KBio1_000533', 'KBio2_001675', 'KBio2_004243', 'KBio2_006811', 'KBio3_002315', ""(2R,8'R)-.alpha.-Tocopherol"", 'NINDS_000533', 'HMS1923I03', 'HMS2091C11', 'Pharmakon1600-00310039', 'C29H50O2 (DL-alpha-tocopherol)', 'DL-ALPHA-TOCOPHEROL(307C)', 'NSC20812', 'NSC82623', 'TOCOPHEROL,DL-ALPHA [VANDF]', 'DL-.ALPHA.-TOCOPHEROL [MI]', 'DL-ALPHA TOCOPHEROL [MART.]', 'BDBM50436220', 'CCG-40162', 'E-307C', 'MFCD00072051', 'NSC-82623', 'NSC755839', 's6104', 'DL-ALPHA TOCOPHEROL [WHO-DD]', 'AKOS015960364', 'ALL-RAC-ALPHA-TOCOPHEROL [FCC]', 'DB14476', 'HY-W020044', 'NSC-755839', 'SDCCGMLS-0066634.P001', '.ALPHA.-TOCOPHEROL, DL- [II]', 'IDI1_000533', 'NCGC00095254-01', 'NCGC00095254-02', 'NCGC00095254-03', 'NCGC00095254-05', 'NCGC00095254-06', 'AC-10544', 'J24.789H', 'SY012869', 'SY057064', 'VS-08569', 'SBI-0051261.P003', '(+/-)-alpha-Tocopherol, analytical standard', 'CS-0031997', 'NS00005562', 'T0251', 'EN300-20897', 'D02332', 'D70247', 'AB00051898_02', 'SR-05000001813-1', 'SR-05000001813-2', '(+/-)-alpha-Tocopherol, synthetic, >=96% (HPLC)', '(+/-)-alpha-Tocopherol, tested according to Ph.Eur.', 'BRD-A82892199-001-01-7', 'Q27165663', '(+/-)-alpha-Tocopherol, SAJ special grade, >=96.0%', 'F0001-2420', '7A4513C3-131C-41D4-B6A0-7ED994AC2947', 'all-rac-alpha-TOCOPHERYL ACETATE IMPURITY C [EP IMPURITY]', 'alpha-Tocopherol, British Pharmacopoeia (BP) Reference Standard', '2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol #', 'alpha-Tocopherol, European Pharmacopoeia (EP) Reference Standard', 'Alpha Tocopherol, United States Pharmacopeia (USP) Reference Standard', 'Alpha Tocopherol, Pharmaceutical Secondary Standard; Certified Reference Material', '16826-11-2', '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, radical ion(1+), (2R-(2R*(4R*,8R*)))-', '2H-1-Benzopyran-6-ol,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R*(4R*,8R*)]-(.+-.)-', '2H-1-Benzopyran-6-ol,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]-', 'DL-ALPHA-TOCOPHEROL', 'DL-alpha-Tocopherol', '10191-41-0']"	430.381081	7.69660000000001	missing	mcedrug	pluskal_fda_drugs_5005_M6_id
YBBLVLTVTVSKRW-UHFFFAOYSA-N	YBBLVLTVTVSKRW	CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1	CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1	anastrozole	"['anastrozole', '120511-73-1', 'Arimidex', 'anastrazole', 'Anastrozol', 'ZD1033', ""2,2'-(5-((1H-1,2,4-triazol-1-yl)methyl)-1,3-phenylene)bis(2-methylpropanenitrile)"", 'Asiolex', 'ICI D1033', 'ZD-1033', 'ICI-D1033', 'HSDB 7462', 'ICI-D 1033', 'UNII-2Z07MYW1AZ', '2Z07MYW1AZ', 'NSC-719344', 'NSC-759855', 'CCRIS 9352', 'CHEBI:2704', ""alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile"", 'DTXSID9022607', 'Rvg-106400', 'NSC719344', 'CHEMBL1399', 'DTXCID202607', 'Anastrozole [USAN:USP:INN:BAN]', ""2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile)"", 'NSC 719344', 'NSC 759855', ""1,3-Benzenediacetonitrile, alpha,alpha,alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-"", 'NCGC00164619-01', '2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile', 'ANASTROZOLE (MART.)', 'ANASTROZOLE [MART.]', 'ANASTROZOLE (USP-RS)', 'ANASTROZOLE [USP-RS]', 'alpha1,alpha1,alpha3,alpha3-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile', 'ANASTROZOLE (EP MONOGRAPH)', 'ANASTROZOLE (USP IMPURITY)', 'ANASTROZOLE [EP MONOGRAPH]', 'ANASTROZOLE [USP IMPURITY]', 'ANASTROZOLE (USP MONOGRAPH)', 'ANASTROZOLE [USP MONOGRAPH]', 'Anastrozole (USAN:USP:INN:BAN)', 'ZD 1033', ""2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile)"", 'Arimidex (TN)', 'SMR000466301', 'CAS-120511-73-1', 'SR-01000759390', 'anastrozolum', ""2,2'-(5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene)bis(2-methylpropanenitrile)"", 'Anastrozole Tablets', '2-(3-(1-Cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl)-2-methylpropanenitrile', ""Anastrozole; 2,2'-[5-(1H-1,2,4-Triazol-1-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile)"", 'Anastrozole- Bio-X', ""2,2'-(5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene)bis(2-methylpropionitrile)"", '2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile', 'Arimidex (AstraZeneca)', 'ANASTROZOLE [MI]', 'ANASTROZOLE [INN]', 'ANASTROZOLE [JAN]', 'ANASTROZOLE [HSDB]', 'ANASTROZOLE [USAN]', 'SCHEMBL9726', 'ANASTROZOLE [WHO-DD]', 'MLS000759396', 'MLS001424217', 'MLS006011961', 'Anastrozole (JAN/USP/INN)', 'GTPL5137', 'BDBM10015', 'ANASTROZOLE [ORANGE BOOK]', 'L02BG03', 'BCPP000401', 'HMS2052M11', 'HMS2089N10', 'HMS2235M06', 'HMS3369K05', 'HMS3394M11', 'HMS3654I18', 'HMS3715B05', 'HMS3742O21', 'HMS3866K03', 'ICI-D-1033', 'Pharmakon1600-01502278', 'AMY42020', 'BCP02090', 'Tox21_112238', 'Tox21_303568', 'MFCD00866298', 'NSC759855', 's1188', 'AKOS015894980', 'Tox21_112238_1', 'AC-4234', 'BCP9000301', 'CCG-101109', 'CS-0716', 'DB01217', 'KS-5052', 'NC00359', 'SB17304', '3-Phenylene]bis(2-methyl-propiononitrile', 'NCGC00164619-02', 'NCGC00164619-04', 'NCGC00257356-01', 'BT164176', 'HY-14274', 'NS00005588', 'SW197739-4', 'C08159', 'D00960', 'EN300-118709', 'AB00639929-06', 'AB00639929-08', 'AB00639929-09', 'AB00639929-10', 'AB00639929_11', 'AB00639929_13', 'A804526', 'Q419143', '2;2""-[5-(1H-1;2;4-Triazol-1-ylmethyl)-1', 'SR-01000759390-4', 'SR-01000759390-5', 'Z1515385077', '3-AMINO-3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-PROPIONICACID', '?1,?1,?3,?3-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile', ""1,.alpha.,alpha.,alpha.',.alpha.'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-"", ""2,2'-(5-(1H-1,2,4-Triazol-1-ylmethyl)-1,3-phenylene)di(2-methylpropionitrile)"", ""2,2'-[5-(1H-1,2,4-triazol-1-yl-methyl)-1,3-phenylene]-di(2-methyl propionitrile)"", ""2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methylpropiononitrile)"", ""2,2'-[5-(1H-1,2,4-triazole-1-yl-methyl)-1,3-phenylene]di(2-methyl propionitrile)"", '2-[3-(2-cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropiononitrile', '2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile', ""a,a,a',a'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile"", "".alpha.,.alpha.',.alpha.'-tetramethyl-5(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile"", "".ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-M-BENZENEDIACETONITRILE"", ""1,3-BENZENEDIACETONITRILE,.ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-"", ""1,3-BENZENEDIACETONITRILE,alpha,alpha,alpha',alpha'-TETRAMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-"", '2-[3-(1-cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylpropanenitrile', ""alpha, alpha, alpha', alpha'-tetramethylyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile"", ""Alpha,alpha,alpha', alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile"", ""alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile"", 'anastrozole', 'Anastrozole', '120511-73-1']"	293.164046	2.7646300000000013	both	mcedrug	pluskal_fda_drugs_5005_M6_id
INWLQCZOYSRPNW-UHFFFAOYSA-N	INWLQCZOYSRPNW	Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1	Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1	mepivacaine	"['mepivacaine', '96-88-8', 'N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide', 'Carbocaine', 'DL-Mepivacaine', 'Scandicaine', 'Mepivacaina', 'Mepivacainum', 'Mepicaine', '22801-44-1', 'tevacaine', 'Mepivicaine', 'Polocaine', 'Mepivacainum [INN-Latin]', 'Mepivacaina [INN-Spanish]', 'Carboplyin Dental', ""(+-)-1-Methyl-2',6'-pipecoloxylidide"", ""1-METHYL-2',6'-PIPECOLOXYLIDIDE"", ""2',6'-Pipecoloxylidide, 1-methyl-"", 'Mepisv', 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-', 'N-Methyl-2-pipecolic acid, 2,6-xylidide', '(+/-)-Mepivacaine', 'CHEBI:6759', 'N-Methyl-2-pipecolic acid, 2,6-dimethylanilide', 'EINECS 202-543-0', 'UNII-B6E06QE59J', 'N-Methylhexahydro-2-picolinic acid, 2,6-dimethylanilide', 'Mepivacaine (INN)', 'B6E06QE59J', 'APF-135', 'DTXSID9023259', 'Mepihexal', 'Scandicane', 'S-Ropivacaine Mesylate', 'MEPIVACAINE [INN]', 'Mepivacainum (INN-Latin)', 'Mepivacaina (INN-Spanish)', 'BRN 0211230', 'Mepivacaine [INN:BAN]', '2-PIPERIDINECARBOXAMIDE, N-(2,6-DIMETHYLPHENYL)-1-METHYL-, (+/-)-', 'Carboplyin Dental (TN)', '5-22-01-00223 (Beilstein Handbook Reference)', 'Spectrum_001480', 'SpecPlus_000874', 'MEPIVACAINE [MI]', 'Spectrum2_001656', 'Spectrum3_001629', 'Spectrum4_000596', 'Spectrum5_001354', '(.+/-.)-Mepivacaine', 'Epitope ID:122686', 'MEPIVACAINE [VANDF]', 'CHEMBL1087', 'SCHEMBL25314', 'BSPBio_003297', 'KBioGR_001092', 'KBioSS_001960', 'MEPIVACAINE [WHO-DD]', 'MLS006011662', 'DivK1c_006970', 'SPBio_001811', 'DTXCID803259', 'GTPL7224', 'KBio1_001914', 'KBio2_001960', 'KBio2_004528', 'KBio2_007096', 'KBio3_002517', 'Mepivacaine, 1mg/ml in Methanol', 'N01BB03', 'HMS3886E04', 'HY-B0517', 'BDBM50417964', 'MFCD00243006', 's5392', 'AKOS015889304', 'AC-9857', 'CCG-266926', 'DB00961', 'FS-3679', 'NCGC00018284-02', 'NCGC00018284-03', 'NCGC00018284-05', 'NCGC00018284-06', 'NCGC00089774-02', 'SMR004703413', 'SBI-0052814.P002', 'CS-0009492', 'FT-0653428', 'NS00000534', ""(.+/-.)-1-Methyl-2',6'-pipecoloxylidide"", 'C07528', 'D08181', 'AB00053769_12', 'AB00053769_13', 'EN300-7359348', ""(+/-)-1-METHYL-2',6'-PIPECOLOXYLIDIDE"", 'A816361', 'A858662', 'Q416760', 'Q-100290', 'BRD-A03216249-003-02-9', 'BRD-A03216249-003-12-8', 'Z1741980843', 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide #', 'N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide', 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboximidic acid', 'N-(2 pound not6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide', 'mepivacaine', 'Mepivacaine', '96-88-8']"	246.173213	2.23621	positive	mcedrug	pluskal_fda_drugs_5005_M6_id
VCKUSRYTPJJLNI-AWEZNQCLSA-N	VCKUSRYTPJJLNI	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc2c1	(S)-Terazosin	['(S)-Terazosin', '109351-33-9', '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone', '(S)-(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(tetrahydrofuran-2-yl)methanone', 'NCGC00016903-01', 'MLS001165675', 'BIDD:GT0682', 'SCHEMBL5424458', 'CHEMBL1554413', 'HY-B0371D', 'HMS2233L04', 'AKOS040737253', '[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone', 'MS-26410', 'SMR000550495', 'CAS-63590-64-7', 'CS-0096555', 'G17248', 'EN300-7438962', 'A834431', '[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(2S)-2-oxolanyl]methanone', '6,7-dimethoxy-2-{4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl}quinazolin-4-amine', '(S)-Terazosin', '(S)-Terazosin', '109351-33-9']	387.190654	-1.0576599999999967	both	mcedrug	pluskal_fda_drugs_5005_M6_id
UWWDHYUMIORJTA-HSQYWUDLSA-N	UWWDHYUMIORJTA	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O	MOEXIPRIL	['MOEXIPRIL', '103775-10-6', 'Uniretic', 'Univasc', 'Moexiprilum [INN-Latin]', '(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid', 'Moexipril (INN)', '109715-88-0', 'CI-925', 'RS-10085', 'CHEMBL1165', 'WT87C52TJZ', 'CHEBI:6960', 'Moexiprilum', 'MOEXIPRIL [INN]', 'Moexipril [INN:BAN]', '(3S)-2-((2S)-N-((1S)-1-Carboxy-3-phenylpropyl)alanyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, 2-ethyl ester', '(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(S)-2-((S)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '(S)-2-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)propanoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', '3-Isoquinolinecarboxylic acid,2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, (3S)-', 'UNII-WT87C52TJZ', 'MOEXIPRIL [MI]', 'MOEXIPRIL [VANDF]', 'MOEXIPRIL [WHO-DD]', 'SCHEMBL34030', 'BIDD:GT0007', 'GTPL6571', 'DTXSID9023330', 'UWWDHYUMIORJTA-HSQYWUDLSA-N', '[3S-[2[R*(R*)],3R*]]-2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, monohydrochloride;[3S-[2[R*(R*)],3R*]]-2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, monohydrochloride', 'BDBM50084673', 'AKOS015843317', 'DB00691', 'NCGC00263546-03', '(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-6,7-bis(methyloxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'HY-117281', 'CS-0064930', 'NS00006495', 'C07704', 'D08225', 'AB01565830_02', 'A800803', 'EN300-19766737', 'Q2291605', 'BRD-K34441861-003-01-3', '4-(4-OXOPIPERIDINE-1-CARBONYL)PHENYLBORONICACID', '(3S)-2-((2S)-2-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-3-ISOQUINOLINECARBOXYLIC ACID', '1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-octahydro-indole-2-carboxylic acid(moexipril)', '3-ISOQUINOLINECARBOXYLIC ACID, 2-(2-((1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-, (3S-(2(R*(R*)),3R*))-', 'Moexipril (hydrochloride)', '82586-52-5', 'MOEXIPRIL', 'Moexipril (hydrochloride)', '82586-52-5']	498.236601	1.4953500000000015	both	mcedrug	pluskal_fda_drugs_5005_M6_id
UVTNFZQICZKOEM-UHFFFAOYSA-N	UVTNFZQICZKOEM	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	disopyramide	['disopyramide', '3737-09-5', 'Dicorantil', 'Isorythm', 'Ritmodan', 'Lispine', 'Disopiramida', 'Rythmodan', 'Rythmodan P', 'Searle 703', 'Disopyramidum', 'Ritmilen', 'Disopyramidum [INN-Latin]', 'Dl-disopyramide', 'Disopiramida [INN-Spanish]', 'SC 7031', 'Disopyramide Free Base', '(rs)-disopyramide', 'SC-7031', 'Searle-703', 'gamma-Diisopropylamino-alpha-phenyl-alpha-(2-pyridyl)butyramide', 'GFO928U8MQ', '(+/-)-DISOPYRAMIDE', 'H 3292', 'CHEBI:4657', '1216989-88-6', 'DTXSID1045536', 'alpha-(2-(Diisopropylamino)ethyl)-alpha-phenyl-2-pyridineacetamide', '2-Pyridineacetamide, alpha-(2-(bis(1-methylethyl)amino)ethyl)-alpha-phenyl-', 'alpha-Diisopropylaminoethyl-alpha-phenylpyridine-2-acetamide', 'EINECS 223-110-2', 'MFCD00057366', 'CHEMBL517', 'UNII-GFO928U8MQ', 'disopiramide', '4-(diisopropylamino)-2-phenyl-2-pyridin-2-ylbutanamide', 'DTXCID9025536', '4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide', '3737-09-5 (free base)', 'H-3292', '4-(diisopropylamino)-2-phenyl-2-(pyridin-2-yl)butanamide', 'NCGC00015358-18', '2-Pyridineacetamide, alpha-(2-(diisopropylamino)ethyl)-alpha-phenyl-', 'Disopyramidum (INN-Latin)', 'Disopiramida (INN-Spanish)', '2-Pyridineacetamide, .alpha.-[2-[bis(1-methylethyl)amino]ethyl]-.alpha.-phenyl-', 'DISOPYRAMIDE (MART.)', 'DISOPYRAMIDE [MART.]', 'Diisopyramide', 'DISOPYRAMIDE (EP MONOGRAPH)', 'DISOPYRAMIDE [EP MONOGRAPH]', 'CAS-3737-09-5', 'Rythmodan P (TN)', 'SR-01000003039', 'ALPHA-[2-(DIISOPROPYLAMINO)ETHYL]-ALPHA-PHENYL-2-PYRIDINEACETAMIDE', '2-PYRIDINEACETAMIDE, .ALPHA.-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-.ALPHA.-PHENYL-', '4-(diisopropylamino)-2-phenyl-2-(2-pyridyl)butanamide', 'NCGC00016985-01', 'Prestwick_681', 'Norpace (Salt/Mix)', 'Spectrum_001008', 'Prestwick0_000266', 'Prestwick1_000266', 'Prestwick2_000266', 'Prestwick3_000266', 'Spectrum2_001033', 'Spectrum3_000404', 'Spectrum4_000524', 'Spectrum5_000943', 'DISOPYRAMIDE [MI]', 'DISOPYRAMIDE [INN]', 'DISOPYRAMIDE [JAN]', 'D 7644', 'DISOPYRAMIDE [USAN]', 'DISOPYRAMIDE [VANDF]', 'Lopac0_000402', 'Lopac0_000411', 'SCHEMBL16153', 'BSPBio_000112', 'BSPBio_001928', 'KBioGR_001127', 'KBioSS_001488', 'MLS002222242', 'DISOPYRAMIDE [WHO-DD]', 'DivK1c_000489', 'SPBio_001245', 'SPBio_002331', 'BPBio1_000124', 'GTPL7167', 'SC 13957 (Salt/Mix)', 'SCHEMBL23931452', 'KBio1_000489', 'KBio2_001488', 'KBio2_004056', 'KBio2_006624', 'KBio3_001148', 'C01BA03', 'Disopyramide (JP17/USAN/INN)', 'NINDS_000489', 'HMS1568F14', 'HMS2095F14', 'HMS2234G08', 'HMS3261A06', 'HMS3369O21', 'HMS3712F14', 'HMS3886E08', 'Disopyramide [USAN:INN:BAN:JAN]', 'Disopyramide 1.0 mg/ml in Methanol', 'Tox21_110727', 'Tox21_500402', 'BDBM50028893', 'NSC791109', 's5490', 'AKOS015894712', 'Tox21_110727_1', 'CCG-204495', 'DB00280', 'LP00402', 'NSC-791109', 'SDCCGSBI-0050388.P006', 'IDI1_000489', 'NCGC00015358-04', 'NCGC00015358-05', 'NCGC00015358-06', 'NCGC00015358-08', 'NCGC00015358-09', 'NCGC00015358-10', 'NCGC00015358-11', 'NCGC00015358-12', 'NCGC00015358-13', 'NCGC00015358-14', 'NCGC00015358-15', 'NCGC00015358-19', 'NCGC00015358-24', 'NCGC00015358-25', 'NCGC00093829-01', 'NCGC00093829-02', 'NCGC00093829-03', 'NCGC00261087-01', 'AC-16018', 'BS-17145', 'HY-12533', 'SMR001307254', 'SY052319', 'SBI-0050388.P005', 'AB00053462', 'CS-0011990', 'D2793', 'EU-0100402', 'NS00003733', 'C06965', 'D00303', 'T70845', 'AB00053462_16', 'AB00053462_17', 'Q425120', 'SR-01000003039-3', '4-Diisopropylamino-2-phenyl-2-(2-pyridyl)-butyramide', 'BRD-A29734509-001-03-8', 'BRD-A29734509-011-02-9', 'BRD-A29734509-011-06-0', 'SR-01000003039-10', '4-(Diisopropylamino)-2-phenyl-2-(2-pyridinyl)butanamide', '4-(Diisopropylamino)-2-phenyl-2-(2-pyridyl)butyramide', 'Z1556052559', '4-(Diisopropylamino)-2-phenyl-2-(2-pyridinyl)butanamide #', '4-DIISOPROPYLAMINO-2-PHENYL-2-(2-PYRIDYL)BUTYRAMIDE', 'Disopyramide, European Pharmacopoeia (EP) Reference Standard', '4-[bis(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanamide', '(2RS)- 4-Bis(1-methylethyl)amino-2-phenyl-2-(pyridin-2-yl)butanamide', '.alpha.-(2-(Diisopropylamino)ethyl)-.alpha.-phenyl-2-pyridineacetamide', '.gamma.-Diisopropylamino-.alpha.-phenyl-.alpha.-(2-pyridyl)butyramide', '2-Pyridineacetamide, .alpha.-[2-(diisopropylamino)ethyl]-.alpha.-phenyl-', '4-[bis(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanimidic acid', 'alpha-[2-[Bis(1-methylethyl)amino]ethyl]-alpha-phenyl-2-pyridineacetamide', 'racemic 2-phenyl-2-(2-pyridyl)-4-[N,N-bis(1-methylethyl)amino]butanamide', 'disopyramide', 'Disopyramide', '3737-09-5']	339.231063	3.252480000000002	positive	mcedrug	pluskal_fda_drugs_5005_M6_id
MBBCVAKAJPKAKM-UHFFFAOYSA-N	MBBCVAKAJPKAKM	O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1	O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1	Lomitapide	"['Lomitapide', '182431-12-5', 'Juxtapid', 'AEGR-733', 'BMS-201038', 'Lojuxta', 'AEGR 733', 'AEGR733', 'BMS 201038', 'BMS201038', 'lomitapida', 'lomitapidum', 'AEGR-733(Lomitapide)', 'BMS 201238', 'Lomitapide free base', 'UNII-82KUB0583F', 'CHEBI:72297', 'BMS 201038-01', 'BMS-201038-01', 'HSDB 8218', '82KUB0583F', 'AEGR-733;BMS-201038', 'AEGR773', 'AEGR 773', 'AEGR-773', 'CHEMBL354541', 'DTXSID50171294', '182431-12-5 (free base)', 'MFCD16620494', ""9H-Fluorene-9-carboxamide, N-(2,2,2-trifluoroethyl)-9-(4-(4-(((4'-(trifluoromethyl)(1,1'-biphenyl)-2-yl)carbonyl)amino)-1-piperidinyl)butyl)-"", ""n-(2,2,2-trifluoroethyl)-9-(4-(4-(4'-(trifluoromethyl)biphenyl-2-ylcarboxamido)piperidin-1-yl)butyl)-9h-fluorene-9-carboxamide"", ""9H-Fluorene-9-carboxamide, N-(2,2,2-trifluoroethyl)-9-[4-[4-[[[4'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]carbonyl]amino]-1-piperidinyl]butyl]-"", ""N-(2,2,2-TRIFLUOROETHYL)-9-(4-(4-(((4'-(TRIFLUOROMETHYL)BIPHENYL-2-YL)CARBONYL)AMINO)PIPERIDIN-1-YL)BUTYL)-9H-FLUORENE-9-CARBOXAMIDE"", ""N-(2,2,2-trifluoroethyl)-9-(4-(4-(4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamido)piperidin-1-yl)butyl)-9H-fluorene-9-carboxamide"", 'N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide', ""N-(2,2,2-trifluoroethyl)-9-{4-[4-({[4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)piperidin-1-yl]butyl}-9H-fluorene-9-carboxamide"", 'Lomitapide [USAN]', 'Lomitapide [USAN:INN]', ""N-(2,2,2-trifluoroethyl)-9-(4-(4-(4'-(trifluoromethyl)-[1,1'-biphenyl]-2-ylcarboxamido)piperidin-1-yl)butyl)-9H-fluorene-9-carboxamide"", ""N-(2,2,2-Trifluoroethyl)-9-[4-[4-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-ylcarboxamido]piperidin-1-yl]butyl]-9H-fluorene-9-carboxamide"", 'LOMITAPIDE [MI]', 'LOMITAPIDE [INN]', 'Lomitapide (USAN/INN)', 'LOMITAPIDE [VANDF]', 'LOMITAPIDE [WHO-DD]', 'SCHEMBL304604', 'GTPL7439', 'DTXCID3093785', 'Lomitapide, >=98% (HPLC)', 'C10AX12', 'HMS3653B17', 'HMS3743K11', 'AMY38746', 'BCP06821', 'BDBM50098320', 's7635', 'AKOS025149590', 'CCG-270380', 'CS-3423', 'DB08827', 'SB16780', 's11708', 'NCGC00386364-01', 'NCGC00386364-05', 'AC-32635', 'AS-75234', 'HY-14667', 'SY234920', 'L0298', 'NS00040678', 'SW220160-1', 'D09637', 'J-690250', 'Q1268941', 'Z1696860003', ""9-(4-{4-[(4''''-Trifluoromethyl-biphenyl-2-carbonyl)-amino]-piperidin-1-yl}-butyl)-9H-fluorene-9-carboxylic acid (2,2,2-trifluoro-ethyl)-amide"", ""9-(4-{4-[(4''-Trifluoromethyl-biphenyl-2-carbonyl)-amino]-piperidin-1-yl}-butyl)-9H-fluorene-9-carboxylic acid (2,2,2-trifluoro-ethyl)-amide"", ""N-(2,2,2-trifluoroethyl)-9-(4-(4-(((4'-(trifluoromethyl)biphenyl-2-\\\\r\\\\n yl)carbonyl)amino)piperidin-1-yl)butyl)-9H-fluorene-9-carboxamide"", ""N-(2,2,2-TRIFLUOROETHYL)-9-(4-{4-[4'-(TRIFLUOROMETHYL)-[1,1'-BIPHENYL]-2-AMIDO]PIPERIDIN-1-YL}BUTYL)-9H-FLUORENE-9-CARBOXAMIDE"", 'N-(2,2,2-trifluoroethyl)-9-[4-(4-{2-[4-(trifluoromethyl)phenyl]benzamido}piperidin-1-yl)butyl]-9H-fluorene-9-carboxamide', ""N-(2,2,2-trifluoroethyl)-9-{4-(4-({(4'-(trifluoromethyl)biphenyl-2- yl)carbonyl}amino)piperidin-1-yl)butyl}-9H-fluorene-9-carboxamide"", 'Lomitapide', 'Lomitapide', '182431-12-5']"	693.278997	7.403220000000007	both	mcedrug	pluskal_fda_drugs_5005_M6_id
XYJOGTQLTFNMQG-KJHBSLKPSA-N	XYJOGTQLTFNMQG	COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O	Leucomycin V	"['Leucomycin V', 'Turimycin', '1392-21-8', '22875-15-6', '39405-35-1', 'Deacylleucomycin A1', ""4''-Deacylturimycin H"", 'VW9SY2S5WL', 'Deisovaleryl leucomycin A1', '2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', 'Stereomycine', 'Antibiotic A 6599', 'Syneptine', 'Antibiotic JA-6599', 'leucomycin hydrate', '[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', 'UNII-VW9SY2S5WL', 'SCHEMBL5035766', 'CHEBI:31753', 'XYJOGTQLTFNMQG-KJHBSLKPSA-N', 'DTXSID501043929', 'AKOS015896458', 'A 6599', 'Q6417876', '2-[(4R, 5S, 6S, 7R, 9R, 10R, 11E, 13E, 16R)-6-[(2S, 3R, 4R, 5S, 6R)-5-[(2S, 4R, 5S, 6S)-4, 5-dihydroxy-4, 6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4, 10-dihydroxy-5-methoxy-9, 16-dimethyl-2-oxo-1-oxacyclohexadeca-11, 13-dien-7-yl]acetaldehyde', '2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', 'GLUCOPYRANOSIDE, 7-(FORMYLMETHYL)-4,10-DIHYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXOOXACYCLOHEXADECA-11,13-DIEN-6-YL 3,6-DIDEOXY-4-O-(2,6-DIDEOXY-3-C-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)-3-(DIMETHYLAMINO)-, .BETA.-D-', 'Glucopyranoside, 7-(formylmethyl)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-, beta-D-', 'OXACYCLOHEXADECA-11,13-DIENE-7-ACETALDEHYDE, 6-((3,6-DIDEOXY-4-O-(2,6-DIDEOXY-3-C-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)-3-(DIMETHYLAMINO)-.BETA.-D-GLUCOPYRANOSYL)OXY)-4,10-DIHYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXO-, (4R-(4R*,5S*,6S*,7R*,9R*,10R*,11E,13E,16R*))-', 'Leucomycin', 'Leucomycin V', 'Leucomycin', '1392-21-8']"	701.398641	0.8456000000000055	missing	mcedrug	pluskal_fda_drugs_5005_M7_id
FOHHNHSLJDZUGQ-UHFFFAOYSA-N	FOHHNHSLJDZUGQ	CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1	CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1	Halofantrine	['Halofantrine', '69756-53-2', 'Halofantrine, (-)-', '3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol', 'Halofantrinum [INN-Latin]', 'Halofantrina [INN-Spanish]', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol', 'dl-WR 171669', 'Halofantrinum', 'Q2OS4303HZ', '66051-76-1', '(+)-Halofantrine', 'DL-WR-171669', 'Halofantrine (INN)', 'Halofantrine [USAN]', 'HALOFANTRINE [INN]', '66051-74-9', '(-)-Halofantrine', 'EINECS 274-104-1', 'MLS002154111', 'Halofantrine, (R)-', 'Halofantrine, (+)-', '(1)-Halofantrine', 'R7ADS21FSN', 'SMR001233418', 'UNII-Q2OS4303HZ', 'Halofantrine [USAN:INN:BAN]', '9-Phenanthrenemethanol, 1,3-dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-', 'D-WR-171669', 'L-WR-171669', '9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-', '4646B297U7', 'Prestwick0_001031', 'Prestwick1_001031', 'Prestwick2_001031', 'Prestwick3_001031', 'UNII-R7ADS21FSN', 'HALOFANTRINE [MI]', '3-(Dibutylamino)-1-(1,3-dichlor-6-(trifluormethyl)-9-phenanthryl)propanol', 'CHEMBL1107', 'HALOFANTRINE [VANDF]', 'SCHEMBL43795', 'BSPBio_001241', 'cid_37392', 'MLS006010152', '(+/-)-HALOFANTRINE', 'HALOFANTRINE [WHO-DD]', 'SPBio_003092', 'BPBio1_001366', 'DTXSID0023119', 'BDBM79214', 'CHEBI:94392', 'GTPL10019', 'UNII-4646B297U7', 'BCP13777', 'HY-A0148', 'AC-481', 'AKOS015907678', 'DB01218', '1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrene-methanol', '1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemetnaol', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol', '9-Phenanthrenemethanol, 1,3-dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-(1)', 'NCGC00179250-01', 'NCGC00179250-04', 'AS-14162', 'NCI60_002593', 'SMR004701269', 'AB00514703', 'CS-0017473', 'FT-0601579', 'NS00003472', 'C07634', 'D08033', 'EN300-226522', 'Q947595', '1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6- (trifluoromethyl)-9-phenathrenemethanol', '1-[-1,3-dichloro-6-trifluoromethyl-9-phenanthryl]-3-di(n-butyl)aminopropanol', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol', '3-(Dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]-1-propanol #', '9-Phenanthrenemethanol, 1,3-dihydro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-', '1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-9-PHENANTHRENEMETHANOL', '1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol;hydrochloride', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol;hydrochloride', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol;hydrochloride', '9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, (+)-', '9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, (-)-', 'HALOFANTRINE HYDROCHLORIDE', '36167-63-2', 'Halfan', 'Halofantrine HCl', 'Halofantrino', 'Halofantrine Hydrochloride [USAN]', 'WR 171669', 'WR-171669', 'WR-171,669', 'EINECS 252-895-4', 'Halofantrine (hydrochloride)', 'SKF-102886', 'UNII-H77DL0Y630', '106927-11-1', 'DTXSID0045464', 'H77DL0Y630', 'SKF 102886', '3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;hydrochloride', '9-(3-(dibutylamino)-1-hydroxypropyl)-1,3-dichloro-6-(trifluoromethyl)phenanthrene hydrochloride', '(-)-Halofantrine hydrochloride', '2B7ENL644K', 'DTXCID8025464', 'Halofantrine hydrochloride, (-)-', 'MFCD00879136', '1,3-Dichloro-6-trifluoromethyl-9-(3-(dibutylamino)-1-hydroxypropyl)phenanthrene HCl', '1-(1,3-Dichloro-6-trifluoromethyl-9-phenanthryl)-3-(di-n-butylamino)propanol hydrochloride', '3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol hydrochloride', '1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemethanol hydrochloride', 'NCGC00016833-01', '(+/-)-HALOFANTRINE HYDROCHLORIDE', 'SKF-102886;WR-171669', '66051-64-7', '9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, hydrochloride', 'Halofantrine hydrochloride (USAN)', 'Halofantrino [Spanish]', '1,3-DICHLORO-ALPHA-[2-(DIBUTYLAMINO)ETHYL]-6-(TRIFLUOROMETHYL)-9-PHENANTHRENEMETHANOL HYDROCHLORIDE', 'HALOFANTRINE HYDROCHLORIDE (MART.)', 'HALOFANTRINE HYDROCHLORIDE [MART.]', 'CAS-36167-63-2', '(+-)-Halofantrine hydrochloride', 'HALOFANTRINE HYDROCHLORIDE (EP IMPURITY)', 'HALOFANTRINE HYDROCHLORIDE [EP IMPURITY]', 'HALOFANTRINE HYDROCHLORIDE (EP MONOGRAPH)', 'HALOFANTRINE HYDROCHLORIDE [EP MONOGRAPH]', 'Halfan (TN)', '1-(1,3-dichloro-6-trifluoromethyl-9-phenanthryl)-3-di(n-butyl)aminopropanol HCl', 'UNII-2B7ENL644K', 'SCHEMBL466895', 'CHEMBL1200901', 'HY-A0148A', 'HMS1571O03', 'Tox21_110637', 'AKOS030254762', 'Tox21_110637_1', 'CCG-221031', 'HALOFANTRINE HYDROCHLORIDE [MI]', 'SK&F-102866', 'NCGC00179250-03', '1,3-Dichloro-a-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrenemethanol hydrochloride', '1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)phenanthren-1-methanol hydrochloride', 'HALOFANTRINE HYDROCHLORIDE [VANDF]', 'MS-29916', 'HALOFANTRINE HYDROCHLORIDE [WHO-DD]', 'CS-0031225', 'FT-0600399', 'D02485', 'HALOFANTRINE HYDROCHLORIDE [ORANGE BOOK]', 'Halofantrine hydrochloride, >=98% (HPLC), solid', 'SR-01000841216', 'SR-01000841216-2', 'W-106636', 'Halofantrine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-[1,3-dichloro-6-trifluoromethyl-9-phenanthryl]-3-di(n-butyl)aminopropanol hydrochloride', '1,3-Dichloro-alpha-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrenemethanol;(+/-)-Halofantrine Hydrochloride', '9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-, HYDROCHLORIDE', '9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-, HYDROCHLORIDE (1:1)', '9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-, HYDROCHLORIDE, (-)-', '9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-alpha-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-, HYDROCHLORIDE (1:1)', '9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, hydrochloride, (-)-', 'Halofantrine', 'Halofantrine (hydrochloride)', '36167-63-2']	499.165655	7.678040000000007	positive	mcedrug	pluskal_fda_drugs_5005_M7_id
HUNGUWOZPQBXGX-UHFFFAOYSA-N	HUNGUWOZPQBXGX	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1	KX2-391	['KX2-391', 'Tirbanibulin', '897016-82-9', 'KX-01', 'Klisyri', 'N-benzyl-2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetamide', 'KX-2-391', 'KX01', 'KX-2391', 'KX2391', 'UNII-4V9848RS5G', 'Tirbanibulin [USAN]', '4V9848RS5G', 'KX 01', 'CHEMBL571546', '2-Pyridineacetamide, 5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-n-(phenylmethyl)-', 'KX2-391;KX-01', 'KX 2-391', 'N-benzyl-2-(5-{4-[2-(morpholin-4-yl)ethoxy]phenyl}pyridin-2-yl)acetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide', 'N-BENZYL-2-(5-(4-(2-MORPHOLIN-4-YLETHOXY)PHENYL)PYRIDIN-2-YL)ACETAMIDE', 'tirbanibulina', 'tirbanibuline', 'tirbanibulinum', 'C26H29N3O3', 'Tirbanibulin (USAN/INN)', 'TIRBANIBULIN [INN]', 'KX2-391 (Tirbanibulin)', 'Tirbanibulin (KX2-391)', 'MLS006011272', 'SCHEMBL153779', 'TIRBANIBULIN [WHO-DD]', 'GTPL7957', 'DTXSID30237862', 'HUNGUWOZPQBXGX-UHFFFAOYSA-N', 'HMS3656J15', 'HMS3673E15', 'TIRBANIBULIN [ORANGE BOOK]', 'BCP02845', 'EX-A2434', 'XKB01682', 'BDBM50303801', 'NSC756643', 'NSC800779', 's2700', 'WHO 10864', 'AKOS027276392', 'BCP9000828', 'CCG-264983', 'CS-0248', 'DB06137', 'KX2-391; KX-01', 'NSC-756643', 'NSC-800779', 'SB16619', 'NCGC00346644-01', 'NCGC00346644-05', 'AC-35458', 'AS-73245', 'HY-10340', 'SMR004703022', 'NS00072513', 'SW219670-1', 'C77028', 'D11691', 'A915990', 'EN300-19855457', 'BRD-K29968218-001-01-6', 'Q27888424', '2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-(5-(4-(2-morpholinoethoxyl)phenyl)pyridin-2-yl)-N-benzylacetamide', '2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-N-(phenylmethyl)acetamide', '2-Pyridineacetamide,5-[4-[2-(4-morpholinyl)ethoxy]phenyl]-N-(phenylmethyl)-', 'DN0', 'Tirbanibulin (dihydrochloride)', 'KX2-391 (dihydrochloride);KX-01 (dihydrochloride)', 'SCHEMBL1884806', 'AKOS032947261', 'A898870', 'N-Benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide,dihydrochloride', '1038395-65-1', 'KX2-391', 'Tirbanibulin (dihydrochloride)', '1038395-65-1']	431.220892	2.36665	positive	mcedrug	pluskal_fda_drugs_5005_M7_id
ZFXYFBGIUFBOJW-UHFFFAOYSA-N	ZFXYFBGIUFBOJW	Cn1c(=O)c2c(nc[nH]2)n(C)c1=O	Cn1c(=O)c2c(nc[nH]2)n(C)c1=O	theophylline	['theophylline', '58-55-9', '1,3-Dimethylxanthine', 'Elixophyllin', 'Theophylline anhydrous', 'Theophyllin', 'Theolair', 'Nuelin', 'Respbid', 'Theocin', 'Elixophylline', 'Lanophyllin', 'Pseudotheophylline', 'Solosin', 'Theovent', 'Uniphyl', 'Slo-phyllin', 'Theo-dur', 'Armophylline', 'Liquophylline', 'Parkophyllin', 'Accurbron', 'Aerolate', 'Bronkodyl', 'Doraphyllin', 'Elixicon', 'Maphylline', 'Medaphyllin', 'Optiphyllin', 'Teofyllamin', 'Theocontin', 'Theograd', 'Uniphyllin', 'Xantivent', 'Austyn', 'Elixex', 'Teolair', 'Theobid', 'Theofol', 'Theolix', 'Acet-theocin', 'Slo-bid', 'Aerolate III', 'Euphylong', 'Synophylate', 'Theacitin', 'Theophyl-225', 'Duraphyl', 'Sustaire', 'Somophyllin-t', 'Constant-T', 'Teofilina', 'Theochron', 'Asmax', 'Quibron T/SR', 'Theal tablets', '1,3-dimethyl-7H-purine-2,6-dione', 'Theophylline, anhydrous', 'Bronkodyl SR', 'Theoclair-SR', 'Theoclear LA', 'Quibron-T', 'Spophyllin retard', 'Aquaphyllin', 'Theophyline', 'Theoclear 80', 'Theodur', 'Theostat 80', 'Theo-11', '3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione', 'Choledyl SA', 'Synophylate-L.A. Cenules', 'Theo-Dur-Sprinkle', 'Elixomin', 'Theodel', 'Theolixir', 'Theophyl', 'LaBID', 'Elixophyllin SR', 'Theophylline-SR', 'Pro-vent', 'Somophyllin-CRT', 'Theo-24', 'Aerolate SR', 'Theophyl-SR', 'Somophyllin-DF', 'Theona P', 'Uni-Dur', 'Theoclear-80', 'Quibron-T/SR', 'T-Phyl', 'Pulmidur', 'Theoclear-200', 'Teonova', 'Unifyl', 'Theolair-SR', 'Theobid Jr.', 'GS 2591A', 'Euphylline', 'Theoclear L.A.-130', 'C7H8N4O2', 'Bronkotabs', 'Xanthine, 1,3-dimethyl-', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'Theo-Organidin', 'NSC 2066', '1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'X 115', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-', 'CCRIS 4729', '1,3-dimethyl-1H-purine-2,6(3H,7H)-dione', 'HSDB 3399', 'Doxophylline metabolite m3', 'Theophylline melting point standard', 'Theal tabl.', 'NSC-2066', 'EINECS 200-385-7', 'Purine-2,6(1H,3H)-dione, 1,3-dimethyl-', 'UNII-0I55128JYK', 'Theophylline,anhydrous', 'DTXSID5021336', 'CHEBI:28177', 'AI3-50216', '0I55128JYK', '2,6-Dihydroxy-1,3-dimethylpurine', '1,3-dimethyl-1H-purine-2,6(3H,9H)-dione', 'Cetraphylline', 'Etheophyl', 'Aerobin', 'MFCD00079619', 'Theopek', 'Theospan', 'CHEMBL190', 'Theophylline [USP]', 'NSC-757346', '1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine', 'Theophylline-1,3-15N2-2-13C', 'AEROLATE JR', '1246816-25-0', 'MLS000069390', 'DTXCID001336', '1,3-Dimethylxanthine;Theo-24', '75448-53-2', 'Diffumal', 'Egifilin', 'Physpan', 'THEOCLEAR-100', 'LASMA', 'NSC2066', 'EC 200-385-7', '84718-95-6', '58-55-9 (ANHYDROUS)', 'Theophylline (1,3-dimethylxanthine)', 'Theophylline-1,3-15N2,13C', 'THEOCLEAR L.A.-260', 'Teofilina [Polish]', 'NCGC00018117-07', 'NCGC00018117-17', 'Mudrane', 'SMR000058537', 'Talotren', 'Teosona', 'Theokin', 'Theotard', 'Hylate', 'Theobid Duracap', 'Theophylline (USP)', 'Nuelin SA', 'Bronchodid Duracap', 'Uniphyllin continus', '50857-74-4', 'THEOPHYLLINE (USP-RS)', 'THEOPHYLLINE [USP-RS]', '1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-', 'THEOPHYLLINE (II)', 'Teocen 200', 'UNII-C137DTR5RG', 'THEOPHYLLINE (IARC)', 'Elixophyllin(e)', 'Theodur G', 'CAS-58-55-9', 'THEOPHYLLINE AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'Theolair (TN)', 'Elixophyllin (TN)', 'Uniphyl (TN)', 'THEOPHYLLINE (EP IMPURITY)', 'Quibron-t (TN)', 'Theodur G (TN)', 'THEOPHYLLINE 0.04% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.08% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.16% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.2% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.32% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE 0.4% AND DEXTROSE 5% IN PLASTIC CONTAINER', 'THEOPHYLLINE (USP MONOGRAPH)', 'DIMENHYDRINATE IMPURITY A (EP IMPURITY)', 'DIMENHYDRINATE IMPURITY A [EP IMPURITY]', 'PENTOXIFYLLINE IMPURITY C (EP IMPURITY)', 'PENTOXIFYLLINE IMPURITY C [EP IMPURITY]', 'Anhydrous, Theophylline', 'NSC 757346', 'SR-01000075195', 'CAFFEINE IMPURITY A (EP IMPURITY)', 'Theo-24 (TN)', 'DICURIN PROCAINE COMPONENT THEOPHYLLINE', 'DIPROPHYLLINE IMPURITY B (EP IMPURITY)', 'Liquoplylline', 'Duraphy', 'Telbans', 'THEOPHYLLINE MONOHYDRATE (EP MONOGRAPH)', 'Physpa', 'Unidur', 'THEOPHYLLINE COMPONENT OF DICURIN PROCAINE', 'MERSALYL-THEOPHYLLINE COMPONENT THEOPHYLLINE', 'Unicontin CR', 'CAFFEINE MONOHYDRATE IMPURITY A (EP IMPURITY)', '4eoh', 'Aescin-IIA', 'Theophylline form II', 'theophylline solu-tion', 'component of Primatene', 'Xanthine,3-dimethyl-', 'Opera_ID_76', 'Spectrum_001038', 'Theophylline (JP17)', '2a3a', 'Prestwick0_000820', 'Prestwick0_000873', 'Prestwick1_000820', 'Prestwick1_000873', 'Prestwick2_000820', 'Prestwick2_000873', 'Prestwick3_000820', 'Prestwick3_000873', 'Spectrum2_000842', 'Spectrum3_000672', 'Spectrum4_000353', 'Spectrum5_001232', 'THEOPHYLLINE [MI]', '8-(2-Furyl)theophylline', 'UPCMLD-DP123', 'component of Theo-Organidin', 'SCHEMBL4915', 'Theophylline Anhydrous,(S)', '1,3-dimethyl-1,3,7-trihydropurine-2,6-dione', 'Lopac0_000014', 'BSPBio_000719', 'BSPBio_000945', 'BSPBio_002363', 'component of Dicurin Procaine', 'GTPL413', 'KBioGR_000785', 'KBioSS_001518', 'Pentoxifylline EP Impurity F', 'MLS002152943', 'MLS002153487', 'MLS004491910', 'MLS006011970', 'BIDD:ER0557', 'BIDD:GT0151', 'DivK1c_000203', 'SPECTRUM1500568', 'THEOPHYLLINE [WHO-DD]', 'SPBio_000823', 'SPBio_002640', 'SPBio_002866', 'BPBio1_000791', 'BPBio1_001041', 'SCHEMBL8312163', 'DIMENHYDRINATE IMPURITY A', 'component of Tedral (Salt/Mix)', 'UPCMLD-DP123:001', 'BCBcMAP01_000071', 'BDBM10847', 'BDBM82053', 'component of Quibron (Salt/Mix)', 'HMS500K05', 'KBio1_000203', 'KBio2_001518', 'KBio2_004086', 'KBio2_006654', 'KBio3_001583', 'component of Hecadrol (Salt/Mix)', 'NINDS_000203', 'Theophylline, 1mg/ml in Methanol', 'HMS1921E03', 'HMS2089A06', 'HMS2092M05', 'HMS2233E16', 'HMS3259O06', 'HMS3369N14', 'Pharmakon1600-01500568', 'component of Primatene (Salt/Mix)', 'BCP30664', 'component of Bronkotabs (Salt/Mix)', 'HY-B0809', 'STR01537', 'Theophylline 1.0 mg/ml in Methanol', 'Theophylline, >=99.0% (HPLC)', 'Tox21_110827', 'Tox21_202375', 'Tox21_300028', 'CCG-20301', 'HB2849', 'NSC757346', 'PDSP1_001018', 'PDSP1_001234', 'PDSP2_001002', 'PDSP2_001218', 'THEOPHYLLINE ANHYDROUS [HSDB]', 'THEOPHYLLINE,ANHYDROUS [VANDF]', 'AKOS000120961', 'AKOS005434016', 'component of Quibron Plus (Salt/Mix)', 'Tox21_110827_1', 'component of Quibron-T/SR (Salt/Mix)', 'component of Theo-organdin (Salt/Mix)', 'component of Theolair plus (Salt/Mix)', 'CS-4158', 'DB00277', 'NC00542', 'Purine-2,3H)-dione, 1,3-dimethyl-', 'SDCCGMLS-0066620.P001', 'SDCCGSBI-0050003.P005', 'component of Theo-Organidin (Salt/Mix)', 'IDI1_000203', 'SMP1_000291', 'component of Slo-phyllin GG (Salt/Mix)', 'NCGC00018117-01', 'NCGC00018117-02', 'NCGC00018117-03', 'NCGC00018117-04', 'NCGC00018117-05', 'NCGC00018117-06', 'NCGC00018117-08', 'NCGC00018117-09', 'NCGC00018117-10', 'NCGC00018117-11', 'NCGC00018117-12', 'NCGC00018117-13', 'NCGC00018117-14', 'NCGC00018117-15', 'NCGC00018117-16', 'NCGC00018117-18', 'NCGC00018117-19', 'NCGC00018117-20', 'NCGC00018117-23', 'NCGC00018117-37', 'NCGC00022112-03', 'NCGC00022112-04', 'NCGC00022112-05', 'NCGC00022112-07', 'NCGC00022112-08', 'NCGC00022112-09', 'NCGC00022112-10', 'NCGC00022112-11', 'NCGC00022112-12', 'NCGC00254040-01', 'NCGC00259924-01', 'WLN: T56 BM DN FNVNVJ F1 H1', 'AC-20328', 'component of Dicurin Procaine (Salt/Mix)', 'NCI60_001736', 'SMR003435989', 'SY066799', 'Theophylline, anhydrous, >=99%, powder', 'component of Primatene tablets (Salt/Mix)', 'Purine,6(1H,3H)-dione, 1,3-dimethyl-', 'SBI-0050003.P004', 'component of Mudrane GG elixir (Salt/Mix)', 'Theophylline 100 microg/mL in Acetonitrile', '1H-Purine-2, 3,7-dihydro-1,3-dimethyl-', 'AB00052106', 'NS00010258', 'T0179', 'EN300-21503', 'aminophylline|choline theophyllinate|guaifylline', 'C07130', 'D00371', 'D85002', 'AB00052106-20', 'AB00052106-22', 'AB00052106-23', 'AB00052106_24', 'AB00052106_25', 'AB00052106_26', 'A900445', 'L000595', 'Q407308', '1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #', 'Q-201819', 'SR-01000075195-1', 'SR-01000075195-3', 'SR-01000075195-5', 'BRD-K97799481-001-02-0', 'BRD-K97799481-001-12-9', 'BRD-K97799481-002-03-6', 'F2173-0145', 'Z203045518', '3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrate', 'A3133D49-AAB6-49A1-B60B-B5198F327D3F', 'Theophylline, British Pharmacopoeia (BP) Reference Standard', 'Theophylline, European Pharmacopoeia (EP) Reference Standard', 'Theophylline melting point standard, United States Pharmacopeia (USP) Reference Standard', 'Theophylline, Pharmaceutical Secondary Standard; Certified Reference Material', 'Theophylline;1,3-Dimethylxanthine; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione', '8061-56-1', 'InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9', 'Theo-24;1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione ;1,3-Dimethylxanthine;1,3-dimethyl-xanthin', 'Theophylline melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material', 'Theophylline, certified reference material, United States Pharmacopeia (USP) Reference Standard', 'Aminophylline', '317-34-0', 'theophylline', 'Aminophylline', '317-34-0']	180.064725	0.3316599999999997	both	mcedrug	pluskal_fda_drugs_5005_M7_id
HJLSLZFTEKNLFI-UHFFFAOYSA-N	HJLSLZFTEKNLFI	CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C	CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C	tinidazole	"['tinidazole', '19387-91-8', 'Tindamax', 'Trimonase', 'Fasigyn', 'Fasigin', 'Tinidazol', 'Tricolam', '1-(2-(Ethylsulfonyl)ethyl)-2-methyl-5-nitro-1H-imidazole', 'Simplotan', 'Sorquetan', 'Tinidazolum', 'Pletil', '1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole', 'timidazole', 'Glongyn', 'Haisigyn', 'Protozol', 'Amtiba', 'CP 12574', '1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole', 'CCRIS 7621', 'CHEBI:63627', 'HSDB 7362', 'CP-12574', 'Tinidazol [INN-Spanish]', 'Tinidazolum [INN-Latin]', '1-[2-(ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole', '1H-Imidazole, 1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro-', 'CP-12,574', 'EINECS 243-014-4', '1-(2-(Ethylsulfonyl)ethyl)-2-methyl-5-nitroimidazole', 'NSC-758189', 'UNII-033KF7V46H', 'BRN 0618182', '1H-Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-5-nitro-', 'DTXSID4023676', '033KF7V46H', 'Ethyl (2-(2-methyl-5-nitro-1-imidazolyl)ethyl)sulfone', '148159-84-6', 'MLS000069717', 'DTXCID003676', 'Bioshik', '5-23-05-00067 (Beilstein Handbook Reference)', '1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole', '1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitroimidazole', 'NSC 758189', 'Tinidazole [USAN:USP:INN:BAN:JAN]', 'Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-5-nitro-', 'NCGC00016741-01', 'SMR000058194', 'Tinidazole 100 microg/mL in Acetonitrile', 'CAS-19387-91-8', 'Tinidazol (INN-Spanish)', 'Tinidazolum (INN-Latin)', 'TINIDAZOLE (MART.)', 'TINIDAZOLE [MART.]', 'TINIDAZOLE (USP-RS)', 'TINIDAZOLE [USP-RS]', 'TINIDAZOLE (EP MONOGRAPH)', 'TINIDAZOLE [EP MONOGRAPH]', 'TINIDAZOLE (USP MONOGRAPH)', 'TINIDAZOLE [USP MONOGRAPH]', 'IMIDAZOLE, 1-(2-(ETHYLSULFONYL)ETHYL)-2-METHYL-4-NITRO-', 'Tinidazole (USAN:USP:INN:BAN:JAN)', '1H-Imidazole, 1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro-, radical ion(1-)', 'SR-01000000210', 'tinidazolo', 'Symplotan', 'Tindazole', 'Fasigyntrade mark', 'Tindamaxtrade mark', 'Tinidazole,(S)', 'Simplotantrade mark', 'Haisigyn (TN)', 'Tindamax (TN)', 'Prestwick_136', 'CP12574', 'Spectrum_001266', 'Opera_ID_779', 'SpecPlus_000708', 'TINIDAZOLE [MI]', 'TINIDAZOLE [INN]', 'TINIDAZOLE [JAN]', 'Prestwick0_000766', 'Prestwick1_000766', 'Prestwick2_000766', 'Prestwick3_000766', 'Spectrum2_000648', 'Spectrum3_001512', 'Spectrum4_000230', 'Spectrum5_001715', 'TINIDAZOLE [HSDB]', 'TINIDAZOLE [USAN]', 'TINIDAZOLE [VANDF]', 'CHEMBL1220', 'TINIDAZOLE [WHO-DD]', 'Oprea1_342844', 'SCHEMBL21141', 'BSPBio_000812', 'BSPBio_003183', 'KBioGR_000899', 'KBioSS_001746', 'methyl-5-nitro-1H-imidazole', 'MLS001146883', 'MLS001424192', 'DivK1c_006804', 'SPECTRUM1502127', 'SPBio_000655', 'SPBio_002751', 'BPBio1_000894', 'Tinidazole (JP17/USP/INN)', '1-(ethylsulfonyl)-2-(2-methyl-5-nitroimidazolyl)ethane', 'TINIDAZOLE [ORANGE BOOK]', 'GTPL12341', 'KBio1_001748', 'KBio2_001746', 'KBio2_004314', 'KBio2_006882', 'KBio3_002683', 'J01XD02', 'P01AB02', '1-(2-(ethylsulfonyl)ethyl)-2-', 'HMS1570I14', 'HMS1921L06', 'HMS2052C09', 'HMS2090B14', 'HMS2092D14', 'HMS2097I14', 'HMS2231E23', 'HMS3374P07', 'HMS3394C09', 'HMS3652A08', 'HMS3714I14', 'Pharmakon1600-01502127', 'BCP20694', 'HY-B0177', 'Tox21 110586', 'Tox21_110586', 'BDBM50248360', 'CCG-39907', 'MFCD00057217', 'NSC758189', 's4068', 'AKOS000747070', 'Tox21_110586_1', 'AC-1618', 'CS-2055', 'DB00911', 'KS-5180', 'MCULE 2580495783', 'NC00346', 'NCGC00016741-02', 'NCGC00016741-03', 'NCGC00016741-04', 'NCGC00016741-05', 'NCGC00016741-06', 'NCGC00016741-07', 'NCGC00016741-09', 'NCGC00022212-03', 'NCGC00022212-04', 'NCGC00022212-05', 'SBI-0052674.P002', 'AB00053176', 'FT-0675241', 'NS00010248', 'SW196447-4', 'T3058', 'VU0239922-6', 'D01426', 'EN300-119371', 'Tinidazole, VETRANAL(TM), analytical standard', 'AB00053176-16', 'AB00053176_17', 'AB00053176_18', 'A813669', 'Q1321320', 'SR-01000000210-3', 'SR-01000000210-5', 'SR-01000000210-6', '1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitroimidazol', 'BRD-K89125793-001-05-4', 'Z56763819', ""1-(2'-(ethylsulfonyl)-Ethyl]-2-Methyl-5-Nitroimidazole"", 'Tinidazole, European Pharmacopoeia (EP) Reference Standard', 'Tinidazole, United States Pharmacopeia (USP) Reference Standard', 'TIMTEC-BB SBB006917                        TINIDAZOLE                        1-(2-(ethylsulfonyl)ethyl)-2-methyl-5-nitro-1h-imidazol', 'tinidazole', 'Tinidazole', '19387-91-8']"	247.062677	0.0990999999999999	positive	mcedrug	pluskal_fda_drugs_5005_M7_id
ICMGLRUYEQNHPF-UHFFFAOYSA-N	ICMGLRUYEQNHPF	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	urapidil	['urapidil', '34661-75-1', 'Ebrantil', 'Eupressyl', 'Mediatensyl', 'Uraprene', '6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil', 'NSC 310405', 'B-66256', '6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione', 'NSC-310405', 'A78GF17HJS', '6-(3-(4-(o-Methoxyphenyl)-1-piperazinyl)propylamino)-1,3-dimethyluracil', 'MLS003115907', 'DTXSID9021425', 'NCGC00016066-07', 'Ebrantil (TN)', '6-((3-(4-(o-Methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyluracil', '2,4(1H,3H)-Pyrimidinedione, 6-((3-(4-(2-methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyl-', '6-((3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', '6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'Urapidilum', 'Urapidilum [INN-Latin]', '6-[[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil', '6-[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propylamino]-1,3-dimethyluracil', '2,4(1H,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-', '6-((3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'EINECS 252-130-4', 'CAS-64887-14-5', 'UNII-A78GF17HJS', 'Urapidil [INN:BAN:JAN]', 'BRN 0725782', 'Urapidil,(S)', 'Spectrum_001360', 'Tocris-1772', 'SpecPlus_000683', 'Lopac-U-100', 'URAPIDIL [INN]', 'URAPIDIL [JAN]', 'URAPIDIL [MI]', 'Prestwick0_000905', 'Prestwick1_000905', 'Prestwick2_000905', 'Prestwick3_000905', 'Spectrum2_001172', 'Spectrum3_001557', 'Spectrum4_000233', 'Spectrum5_001611', 'Urapidil (JP17/INN)', 'URAPIDIL [MART.]', 'URAPIDIL [WHO-DD]', '2,4(1H,3H)-dione', 'Lopac0_001265', 'SCHEMBL48992', 'BSPBio_000750', 'BSPBio_003034', 'KBioGR_000925', 'KBioSS_001840', '5-25-15-00402 (Beilstein Handbook Reference)', 'DivK1c_006779', 'SPECTRUM1503100', 'SPBio_001183', 'SPBio_002949', 'BPBio1_000826', 'CHEMBL279229', 'DTXCID501425', 'CHEBI:32278', 'KBio1_001723', 'KBio2_001840', 'KBio2_004408', 'KBio2_006976', 'KBio3_002534', 'BCPP000025', 'HMS1922E11', 'BCP02494', 'HY-B0716', 'Tox21_110298', 'BDBM50237617', 'CCG-40329', 'MFCD00133908', 'NSC310405', 's5965', 'propylamino)-1,3-dimethylpyrimidine-', 'AKOS015896920', 'AC-8246', 'DB12661', 'KS-5208', 'SDCCGSBI-0051232.P004', 'URACIL, 1,3-DIMETHYL-6-(3-(4-(o-METHOXYPHENYL)-1-PIPERAZINYL)PROPPYLAMINO)-', 'NCGC00016066-01', 'NCGC00016066-02', 'NCGC00016066-03', 'NCGC00016066-04', 'NCGC00016066-05', 'NCGC00016066-06', 'NCGC00016066-08', 'NCGC00016066-09', 'NCGC00016066-10', 'NCGC00016066-11', 'NCGC00016066-16', 'NCGC00016066-22', 'NCGC00025290-01', 'NCGC00025290-02', 'NCGC00025290-03', 'NCGC00025290-04', 'NCGC00025290-05', 'NCGC00178336-01', 'NCGC00178336-02', '1,3-dimethyl-6-[(3-{4-[2-(methyloxy)phenyl]piperazin-1-yl}propyl)amino]pyrimidine-2,4(1H,3H)-dione', 'SMR001831470', 'BCP0726000257', 'SBI-0051232.P003', 'CAS-34661-75-1', 'AB00514699', 'CS-0009600', 'NS00009232', 'U0085', '6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)', 'D01333', 'F15008', 'AB00053328_10', 'AB00053328_11', 'A822334', 'L005359', 'Q418922', 'W-106718', 'BRD-K73196317-001-02-7', 'BRD-K73196317-003-03-1', 'BRD-K73196317-003-07-2', '6-[3-[4-(2-Methoxyphenyl)piperazinyl]propylamino]-1,3-dimethyluracil', 'Uracil,3-dimethyl-6-[3-[4-(o-methoxyphenyl)-1-piperazinyl]proppylamino]-', 'Uracil, 1,3-dimethyl-6-(3-(4-(o-methoxyphenyl)-1-piperazinyl)propylamino)-', '2,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-', '6-((3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione #', '6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propylamino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione', '6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-pyrimidine-2,4-dione;Urapidil', 'Ebrantil, 6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]- amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione', 'urapidil', 'Urapidil', '34661-75-1']	387.22704	1.2929499999999998	both	mcedrug	pluskal_fda_drugs_5005_M7_id
DQKXQSGTHWVTAD-UHFFFAOYSA-N	DQKXQSGTHWVTAD	CCCCOc1ccc(OCCCN2CCOCC2)cc1	CCCCOc1ccc(OCCCN2CCOCC2)cc1	Pramocaine	['Pramocaine', 'pramoxine', '140-65-8', 'pramocainum', 'Proxazocain', '4-[3-(4-Butoxyphenoxy)propyl]morpholine', 'Tronopthane', 'Pramocaina', '4-(3-(p-Butoxyphenoxy)propyl)morpholine', 'p-Butoxyphenyl gamma-morpholinopropyl ether', 'gamma-Morpholinopropyl 4-n-butoxyphenyl ether', 'CHEBI:8357', 'Pramocainum [INN-Latin]', 'Pramocaina [INN-Spanish]', 'EINECS 205-425-7', 'Morpholine, 4-(3-(p-butoxyphenoxy)propyl)-', 'BRN 0239059', 'UNII-068X84E056', '068X84E056', 'DTXSID8040692', '4-27-00-00127 (Beilstein Handbook Reference)', 'Pramocaine (INN)', '4-(3-(4-butoxyphenoxy)propyl)morpholine', 'PRAMOCAINE [INN]', 'Pramocainum (INN-Latin)', 'Morpholine, 4-[3-(4-butoxyphenoxy)propyl]-', 'Pramocaina (INN-Spanish)', 'Pramocaine [INN:BAN]', 'NCGC00016529-01', 'CAS-637-58-1', 'PX9', 'Spectrum_001380', 'PRAMOXINE [MI]', 'Prestwick0_000716', 'Prestwick1_000716', 'Prestwick2_000716', 'Prestwick3_000716', 'Spectrum2_000030', 'Spectrum3_000925', 'Spectrum4_001024', 'Spectrum5_001511', 'PRAMOXINE [VANDF]', 'CHEMBL1198', 'PRAMOCAINE [WHO-DD]', 'SCHEMBL26020', 'BSPBio_000931', 'KBioGR_001547', 'KBioSS_001860', 'DivK1c_000882', 'SPBio_000099', 'SPBio_002852', 'BPBio1_001025', 'DTXCID6020692', 'KBio1_000882', 'KBio2_001860', 'KBio2_004428', 'KBio2_006996', 'KBio3_001930', 'C05AD07', 'D04AB07', 'DQKXQSGTHWVTAD-UHFFFAOYSA-N', 'NINDS_000882', 'BDBM50225493', 'DB09345', 'IDI1_000882', 'NCGC00016529-02', 'NCGC00016529-03', 'NCGC00016529-04', 'LS-14605', 'SBI-0051653.P002', '4-[3-(4-Butoxyphenoxy)propyl]morpholine #', 'AB00053605', 'NS00000592', 'p-Butoxyphenyl .gamma.-morpholinopropyl ether', '.gamma.-Morpholinopropyl 4-n-butoxyphenyl ether', 'C07892', 'D08407', 'AB00053605_13', 'AB00053605_14', 'EN300-18530975', 'Q1240076', 'BRD-K46523383-003-04-7', 'Pramoxine hydrochloride', '637-58-1', 'Pramoxine HCl', 'Pramocaine hydrochloride', 'Tronothane', 'Tronolane', 'Prax Lotion', 'Pramocaine (hydrochloride)', 'ProctoFoam-NS', '4-[3-(4-butoxyphenoxy)propyl]morpholine hydrochloride', 'NSC-25573', 'Morpholine, 4-[3-(4-butoxyphenoxy)propyl]-, hydrochloride', 'DTXSID2047777', '4-(3-(4-butoxyphenoxy)propyl)morpholine hydrochloride', '88AYB867L5', '4-(3-(p-Butoxyphenoxy)propyl)morpholine hydrochloride', 'Pramoxine hydrochloride [USP]', 'MLS000028604', 'DTXCID2027757', 'NSC25573', 'MFCD00054323', '637-58-1 (HCl)', 'Morpholine, 4-(3-(4-butoxyphenoxy)propyl)-, hydrochloride', 'SMR000058670', 'EPIFOAM COMPONENT PRAMOXINE HYDROCHLORIDE', 'PRAMOSONE COMPONENT PRAMOXINE HYDROCHLORIDE', 'PRAMOXINE HYDROCHLORIDE COMPONENT OF EPIFOAM', 'Pramoxine hydrochloride (USP)', 'PRAMOXINE HYDROCHLORIDE COMPONENT OF PRAMOSONE', 'PROCTOFOAM HC COMPONENT PRAMOXINE HYDROCHLORIDE', 'PRAMOXINE HYDROCHLORIDE COMPONENT OF PROCTOFOAM HC', 'Tronothane hydrochloride', 'PRAMOCAINE HYDROCHLORIDE (MART.)', 'PRAMOCAINE HYDROCHLORIDE [MART.]', 'PRAMOXINE HYDROCHLORIDE (USP-RS)', 'PRAMOXINE HYDROCHLORIDE [USP-RS]', 'HSDB 7220', 'PRAMOXINE HYDROCHLORIDE (USP MONOGRAPH)', 'PRAMOXINE HYDROCHLORIDE [USP MONOGRAPH]', 'EINECS 211-293-1', 'NSC 25573', '4-[3-(p-Butoxyphenoxy)propyl]morpholine hydrochloride', 'Curasore', 'Pramox', 'CeraSoothe', 'Fleet', 'SuffusionP', 'Prax', 'UNII-88AYB867L5', 'Dermal-Soothe', 'Oncoderm ItchRx', 'SR-01000000243', 'Honey Pot', 'Anti-Itch Wipes', 'ComfortConditioner', 'Ivy Wash', 'Poison Ivy Wash', 'Anti-Itch Wipe', 'Deter-X', 'Tronothane (TN)', 'Pramox-1', 'Pramox Creme rinse', 'Anti-Itch Soothing', 'VetraSeb CeraDermP', 'Walgreen Anti-Itch', 'SuffusionP MOUSSE', 'Pramoxine Anti Itch', 'Pramoxine HCl 1%', 'Prestwick_1044', 'COCOSKIN', 'PROCTOFOAMNS', 'Pramoxine Itch relief', 'p-Butoxyphenyl gamma-morpholinopropyl ether hydrochloride', 'gamma-Morpholinopropyl 4-n-butoxyphenyl ether hydrochloride', 'Leader Poison Ivy Wash', 'Opera_ID_1593', 'ReesesPinworm Itch Relief', 'Davis Pramoxine Anti-Itch', 'VetraSeb CeraDermP MOUSSE', 'PRAMOXINE HCL [INCI]', 'pramoxine hydrochloride lotion', 'Cvs Fragrance Free Anti-itch', 'MLS002222295', 'Sally Hansen Zero bump bikini', 'SCHEMBL180542', 'SPECTRUM1501139', 'First Aid Sensitive Anti-Itch', 'Pramoxine Hydrochloride 1.0%', 'Private Label Poison Ivy Wash', 'Prosoria Anti-Itch Moisturizer', 'DerMend Moisturizing Anti-Itch', '4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride', 'AMY585', 'CHEBI:8358', 'CeraSootheP ANTI-ITCH MOUSSE', 'CHEMBL1201171', 'LOLA Vaginal Itch Relief Wipes', 'Morpholine, 4-(3-(p-butoxyphenoxy)propyl)-, hydrochloride', 'SYCBXBCPLUFJID-UHFFFAOYSA-N', 'HMS1570O13', 'HMS1921J07', 'Pharmakon1600-01501139', 'First Degree Maximum Strength Burn', 'HY-B1319', 'PRAMOXINE HYDROCHLORIDE [MI]', 'Tox21_110477', 'CVS Health Maximum Strength Feminine', 'NSC757847', 's4092', 'PRAMOXINE HYDROCHLORIDE [HSDB]', 'AKOS015895041', 'Tox21_110477_1', 'AC-2094', 'CCG-212937', 'CS-4643', 'NSC-757847', 'PRAMOXINE HYDROCHLORIDE [VANDF]', 'WLN: T6N DOTJ A3OR DO4 &GH', 'NCGC00016529-07', 'NCGC00094907-01', 'NCGC00094907-02', 'NCGC00094907-03', 'PRAMOCAINE HYDROCHLORIDE [WHO-DD]', 'Seniorbliss Anti-Itch and Allergy Relief', 'AS-12691', 'SY107355', 'Aveeno Calm Plus Restore Itch Relief Balm', 'CVS PharmacyMaximum Strength Feminine Wipes', 'Anti Itch Soothing 1 Pramoxine Hydrochloride', 'NS00079835', 'PRAMOXINE HYDROCHLORIDE [ORANGE BOOK]', 'SW197114-3', 'VU0239834-5', 'CVS Maximum Strength Feminine Anti-Itch Wipes', 'D00739', 'D97624', 'Aveeno Restorative Skin Therapy Itch Relief Balm', 'EN300-7390732', 'GNC PET WELLNESS ULTRA MEDICATED HOT SPOT', 'A834509', 'Anti-Itch Soothing Wipes 1 Pramoxine Hydrochloride', 'Vagisil Anti-itch Medicated Wipes Maximum Strength', 'GNC PET WELLNESS ULTRA MEDICATED ITCH RELIEF', 'Pramoxine hydrochloride, analytical standard, >=98%', 'Q-100732', 'SR-01000000243-3', 'Q27269918', '4-[3-(4-butoxyphenoxy)propyl]morpholin-4-ium;chloride', 'Z2756516943', 'p-Butoxyphenyl .gamma.-morpholinopropyl ether hydrochloride', '.gamma.-Morpholinopropyl 4-N-butoxyphenyl ether hydrochloride', '4-[3-(4-Butoxyphenoxy)propyl]morpholine hydrochloride (1:1)', '4-N-BUTOXYPHENYLgamma-MORPHOLINOPROPYL ETHER HYDROCHLORIDE', 'CeraVe Developed with Dermatologists Itch Relief Moisturizing', 'GNC PET WELLNESS ULTRA MEDICATED ITCH RELIEF CONDITIONER', 'Morpholine, 4-[3-(p-n-butoxyphenoxy )propyl]-, hydrochloride', '4-N-BUTOXYPHENYL.GAMMA.-MORPHOLINOPROPYL ETHER HYDROCHLORIDE', 'Morpholine, 4-[3-(4-butoxyphenoxy)propyl]-, hydrochloride (1:1)', '4-[3-(4-butoxyphenoxy)propyl]morpholine chloride;Pramocaine hydrochloride', 'Pramoxine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'STRAWFIELD PETS ANTI-ITCH MEDICATEDWITH PRAMOXINE HYDROCHLORIDE', 'Pramoxine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pramocaine', 'Pramocaine (hydrochloride)', '637-58-1']	293.199094	2.04178	positive	mcedrug	pluskal_fda_drugs_5005_M7_id
FJYRBJKWDXVHHO-UHFFFAOYSA-N	FJYRBJKWDXVHHO	O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O	O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O	Enarodustat	['Enarodustat', '1262132-81-9', 'JTZ-951', 'JTZ 951', 'Enarodustat [INN]', '2-[[7-oxo-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid', 'JSK7TUA223', 'Enarodustat (JAN)', 'ENARODUSTAT [JAN]', '(7-Hydroxy-5-phenethyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)glycine', '2-(7-Hydroxy-5-phenethyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamido)acetic acid', 'Glycine, N-((7-hydroxy-5-(2-phenylethyl)(1,2,4)triazolo(1,5-a)pyridin-8-yl)carbonyl)-', '2-{[7-oxo-5-(2-phenylethyl)-3H,7H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]formamido}acetic acid', 'Enaroy', 'Enarodustat (JTZ-951)', 'UNII-JSK7TUA223', 'ENARODUSTAT [WHO-DD]', 'JTZ951', 'SCHEMBL1481440', 'CHEMBL4297619', 'GTPL11828', 'JTZ-951JTZ-951', 'C17H16N4O4', 'DTXSID901336902', 'EX-A4798', 's9656', 'AKOS040741697', 'DB14985', 'compound 14 [PMID: 29259755]', 'AC-36543', 'BJ162590', 'MS-25187', 'HY-109057', 'CS-0031647', 'D11523', 'N-((7-Hydroxy-5-(2-phenylethyl)(1,2,4)triazolo(1,5-a)pyridin-8-yl)carbonyl)glycine', 'Enarodustat', 'Enarodustat', '1262132-81-9']	340.117155	1.14375	both	mcedrug	pluskal_fda_drugs_5005_M7_id
MOYGZHXDRJNJEP-UHFFFAOYSA-N	MOYGZHXDRJNJEP	CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1	CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1	Buclizine	['Buclizine', '82-95-1', 'Histabuticine', 'Histabutizine', 'Histabutyzine', 'Buclifen', 'Vibazine', 'Aphilan-R base', 'Buclizinum', 'Buclizina', 'Buclizinum [INN-Latin]', 'Buclizina [INN-Spanish]', 'Aphilan R', 'AH 2526', 'Vibazine hydrochloride', 'Buclizine (INN)', 'Buclizine, (+)-', 'Buclizine, (-)-', '1-(p-tert-Butylbenzyl)-4-(4-chloro-alpha-phenylbenzyl)piperazine', 'Histabutyzine hydrochloride', '1-(4-(tert-Butyl)benzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazine', 'Histabutyzine dihydrochloride', 'component of Softran', 'Buclizine, hydrochloride', 'component of Bucladin-S', 'CHEBI:3205', 'UFN4445AF2', 'Hitabutyzyne', '1178B2VD9B', '0C94V6X681', 'BUCLIZINE [INN]', 'Posdel', 'NSC25141', '1-(4-tert-Butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine', 'Buclizine [INN:BAN]', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine', 'Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[[4-(1,1-dimethylethyl)phenyl]methyl]-', '1-(4-Tert-butylbenzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazine', '1-(p-tert-Butylbenzyl)-4-(p-chloro-.alpha.-phenylbenzyl)piperazine', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, (+)-', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, (-)-', '163837-51-2', '163837-52-3', 'Buclina (TN)', 'UCB-4445', 'EINECS 201-448-1', 'BRN 0349567', 'UNII-0C94V6X681', 'Bucladin (Salt/Mix)', 'Longifene (Salt/Mix)', 'BUCLIZINE [MI]', 'BUCLIZINE [VANDF]', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine', 'BUCLIZINE [WHO-DD]', 'UNII-UFN4445AF2', 'SCHEMBL27855', '4-23-00-00082 (Beilstein Handbook Reference)', 'UCB-4445 (Salt/Mix)', 'UNII-1178B2VD9B', 'GTPL7134', 'CHEMBL1201271', 'DTXSID0022694', 'MOYGZHXDRJNJEP-UHFFFAOYSA-N', 'HY-A0128', 'MFCD00242701', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenyl-methyl]piperazine', 'AKOS015962163', 'PIPERAZINE, 1-(p-tert-BUTYLBENZYL)-4-(p-CHLORO-alpha-PHENYLBENZYL)-', 'DB00354', '1-[(4-chlorophenyl)(phenyl)methyl]-4-{[4-(1,1-dimethylethyl)phenyl]methyl}piperazine', 'NCGC00386387-01', 'NCGC00386387-02', 'NCGC00386387-03', 'AC-15954', 'BS-49162', 'NCI60_002006', 'CS-0017445', 'NS00008151', 'C07777', 'D07547', 'F15132', 'EN300-7414506', 'L000971', 'Q4859329', '1-(4-tert-Butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine #', 'Piperazine, 1-(p-tert-butylbenzyl)-4-(p-chloro-.alpha.-phenylbenzyl)-', '129-74-8', 'Buclizine dihydrochloride', 'Buclizine hydrochloride', 'Longifene', 'Buclina', 'Buclizine HCl', 'Softran', 'Bucladin-S', '1-(4-(tert-Butyl)benzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazine dihydrochloride', 'BUCLIZINE, DIHYDROCHLORIDE', 'Buclodin', 'Postafeno', 'Aphilan', 'Bucladin S', 'UCB 4445', 'buclizine 2HCl', 'Bucladin', 'Buclizine hydrochloride [USAN]', 'EINECS 204-962-4', 'UNII-58FQD093NU', 'NSC 25141', '58FQD093NU', 'DTXSID5045091', 'CHEBI:61193', 'A 7668', 'NSC-25141', 'Buclizine (dihydrochloride)', 'EOP5593FPH', 'V4OCE982YU', '1-(p-Chlorobenzhydryl)-4-(p-t-butylbenzyl)diethylenediamine dihydrochloride', '1-(p-tert-Butylbenzyl)-4-(p-chloro-alpha-phenylbenzyl)piperazine dihydrochloride', 'Buclizine hydrochloride, (+)-', 'Buclizine hydrochloride, (-)-', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, dihydrochloride', 'DTXCID3025091', '1-p-Chlorobenzhydryl-4-p-(t)-butylbenzylpiperazine dihydrochloride', '1-(p-tert-Butylbenzyl)-4-(p-chlorodiphenylmethyl)piperazine dihydrochloride', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride', '1-(4-(tert-Butyl)benzyl)-4-((4-chlorophenyl)-(phenyl)methyl)piperazine dihydrochloride', 'Piperazine, 1-(p-tert-butylbenzyl)-4-(p-chloro-alpha-phenylbenzyl)-, dihydrochloride', 'Buclizine hydrochloride (USAN)', 'BUCLIZINE HYDROCHLORIDE (MART.)', 'BUCLIZINE HYDROCHLORIDE [MART.]', '163837-35-2', '163837-36-3', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, dihydrochloride, (+)-', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, dihydrochloride, (-)-', 'Piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)-, hydrochloride (1:2)', 'Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[[4-(1,1-dimethylethyl)phenyl]methyl]-, dihydrochloride', '1-(4-tert-butylbenzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazine dihydrochloride', '1-(4-tert-butylbenzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazinediium dichloride', '1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride', '1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium dichloride', 'Vibazine (TN)', '1-(p-tert-Butylbenzyl)-4-(p-chloro-.alpha.-phenylbenzyl)piperazine dihydrochloride', 'UNII-EOP5593FPH', 'UNII-V4OCE982YU', 'SCHEMBL123751', 'C28H35Cl3N2', 'CHEMBL2360580', 'Perlapine, >=98% (HPLC)', 'HY-A0128A', 'UCB4445', 'BCP22428', 'Tox21_110023', 'MFCD00242700', 's4140', 'BUCLIZINE DIHYDROCHLORIDE [MI]', '5-Isopropyl-2-methoxyphenylboronicacid', 'AKOS016004771', 'BCP9000459', 'BUCLIZINE HYDROCHLORIDE [VANDF]', 'KS-1250', 'BUCLIZINE HYDROCHLORIDE [WHO-DD]', 'NCGC00013315-01', 'AC-32891', 'CAS-129-74-8', 'BCP0726000050', 'Buclizine dihydrochloride, >=98% (HPLC)', 'BUCLIZINE HYDROCHLORIDE [ORANGE BOOK]', 'CS-0019690', 'FT-0663892', 'NS00079550', 'D02089', 'EN300-7418198', 'J-005711', 'Q27130875', '(rs)-1-(4-t-butylbenzyl)-4-(4-chlorobenzhydryl) piperazine dihydrochloride', '1-(4-(tert-Butyl)benzyl)-4-((4-chlorophenyl)(phenyl)methyl)piperazinedihydrochloride', '1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride', '7139-55-1', 'Buclizine', 'Buclizine (dihydrochloride)', '129-74-8']	432.233227	6.325860000000008	positive	mcedrug	pluskal_fda_drugs_5005_M8_id
LIENCHBZNNMNKG-OJFNHCPVSA-N	LIENCHBZNNMNKG	CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C	CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C	2628280-40-8	['2628280-40-8', '7R9A5P7H32', 'Nirmatrelvir', 'Paxlovid', 'PF-07321332', 'PF07321332', 'Nirmatrelvir [USAN]', 'UNII-7R9A5P7H32', 'PF07321332(nirmatrelvir)', 'GTPL11503', 'PF 07321332', 'CHEBI:170007', '(1R,2S,5S)-N-((1S)-1-Cyano-2-((3S)-2-oxopyrrolidin-3-yl)ethyl)-6,6-dimethyl-3-(3-methyl-N-(trifluoroacetyl)-L-valyl)-3-azabicyclo(3.1.0)hexane-2-carboxamide', '(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide', '3-Azabicyclo(3.1.0)hexane-2-carboxamide, N-((1S)-1-cyano-2-((3S)-2-oxo-3-pyrrolidinyl)ethyl)-3-((2S)-3,3-dimethyl-1-oxo-2-((2,2,2-trifluoroacetyl)amino)butyl)-6,6-dimethyl-, (1R,2S,5S)-', 'Paxlovid-d9', '(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-3-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-cyano-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]-3-[(2S)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, (1R,2S,5S)-', 'science.abl4784, 6', 'NIRMATRELVIR [INN]', 'NIRMATRELVIR [JAN]', 'NIRMATRELVIR [WHO-DD]', 'CHEMBL4802135', 'SCHEMBL24108848', 'BDBM496902', 'DTXSID501336829', 'EX-A5024', 'Paxlovid (nirmatrelvir + ritonavir)', 'WHO 12161', '2628280-40-8 (Unlabelled)', 'PAXLOVID COMPONENT NIRMATRELVIR', 'AT31194', '1ST168892D9', 'NIRMATRELVIR COMPONENT OF PAXLOVID', 'AC-35259', 'example E61 [WO2021250648A1]', 'PAXLOVID COMPONENT PF-07321332', '1ST168892', 'HY-138687', '870124 More info  PF-00835231', 'CS-0166635', 'SARS-CoV-2 3CLpro Inhibitor PF-07321332', 'EN300-28333908', 'SARS-CoV-2-3CL Protease Inhibitor PF-07321332', 'Z4994097664', '(1R,2S,5S)-N-((S)-1-Cyano-2-((S)-2-oxopyrrolidin-3-yl)ethyl)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1S,3aS,4aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxotetrahydro-1H-pyrrol-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-1-oxo-2-[(trifluoroacetyl)amino]butyl]-4,4-dimethyl-2,3,3a,4a-tetrahydro-1H-cyclopropa[1,2-c]pyrrole-1-carboxamide', 'ZGW', '2628280-40-8', 'Nirmatrelvir', '2628280-40-8']	499.240639	1.0971800000000007	both	mcedrug	pluskal_fda_drugs_5005_M8_id
CKHJPWQVLKHBIH-ZDSKVHJSSA-N	CKHJPWQVLKHBIH	CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	Sulbutiamine	['Sulbutiamine', 'bisibutiamine', '3286-46-2', 'Bisibuthiamine', 'Vitaberin', 'Youvitan (TN)', 'Youvitan', 'Sulbutiamine (INN)', 'NCGC00167456-01', '[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate', 'DTXCID3026641', 'Bisibuthiamine (JAN)', 'CAS-3286-46-2', 'DTXSID5046641', 'isobutyryl thiamine disulfide', 'SCHEMBL25578', 'CHEMBL2105813', 'HMS3886G15', 'AMY30241', 'BCP05328', 'Disulfanediylbis(4-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)pent-3-ene-3,1-diyl) bis(2-methylpropanoate)', 'HY-B2229', 'Tox21_112460', 'MFCD01726427', 's5203', 'AKOS015965079', 'Tox21_112460_1', 'BCP9000417', 'CCG-270389', 'CS-7920', 'NCGC00167456-02', 'D01319', 'A821472', 'Q-201756', '[(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(Z)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-[2-(2-methylpropanoyloxy)ethyl]prop-1-enyl]disulfanyl]pent-3-enyl] 2-methylpropanoate', '[(Z)-4-[(4-Amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate', '[5-[(4-amino-2-methyl-pyrimidine-5-carbonyl)-methyl-amino]-3-[1-[(4-amino-2-methyl-pyrimidine-5-carbonyl)-methyl-amino]ethylidene]-4-[2-(2-methylpropanoyloxy)ethyl]-6,6-bis(sulfanyl)hex-4-enyl] 2-methylpropanoate;Sulbutiamine', 'Sulbutiamine', 'Sulbutiamine', '3286-46-2']	702.298173	3.7077800000000014	both	mcedrug	pluskal_fda_drugs_5005_M8_id
RGOVYLWUIBMPGK-UHFFFAOYSA-N	RGOVYLWUIBMPGK	CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1	CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1	NONIVAMIDE	['NONIVAMIDE', '2444-46-4', 'N-Vanillylnonanamide', 'Pseudocapsaicin', 'Pelargonic acid vanillylamide', 'N-Vanillylnonamide', 'N-(4-Hydroxy-3-methoxybenzyl)nonanamide', 'N-Vanillylpelargonamide', 'Nonanoic acid vanillylamide', 'N-Nonanoyl vanillylamide', 'Vanillyl pelargonic amide', 'Vanillyl-N-nonylamide', 'Pelargonyl vanillylamide', 'Hydroxymethoxybenzyl pelargonamide', 'Nonylic acid vanillylamide', 'Vanillyl n-nonoylamide', 'Nonanamide, N-vanillyl-', 'Nonanoyl vanillylamide', 'FEMA No. 2787', 'Nonivamide [INN]', 'Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-', 'Nonivamidum', 'Nonylvanylamide', 'Hansaplast', 'Nonivamida', 'desmethyldihydrocapsaicin', 'NSC 172795', 'Nonanoyl 4-hydroxy-3-methoxybenzylamide', 'N-Vanillylnonanoamide', 'PAVA', 'Vanillyl n-Nonylamide', 'Nonylic acid vanillyamide', 'N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide', 'Nonivamidum [INN-Latin]', 'vanillylnonanamide', 'Nonivamida [INN-Spanish]', 'EINECS 219-484-1', 'NSC-172795', 'UNII-S846B891OR', 'BRN 2144300', 'N-vanillyl nonanamide', 'CHEBI:46936', 'S846B891OR', 'AH-23491X', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)nonanamide', 'N-((Hydroxy-3-methoxyphenyl)methyl)4-nonanamide', 'CHEMBL75124', 'DTXSID1034769', 'Nonivamide (INN)', 'Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-', 'NCGC00016089-05', 'Nonivamidum (INN-Latin)', 'Nonivamida (INN-Spanish)', 'NONIVAMIDE (MART.)', 'NONIVAMIDE [MART.]', 'DTXCID9014769', 'vanillylnonamide', 'Capsaicin synthetic', 'CAS-2444-46-4', '8-Nordihydrocapsaicin', 'N-vanillyl-nonanamide', 'Nonanoylvanillyl Amide', 'Capsaicin (Synthetic)', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-Nonanamide', 'N-[(4-Hydroxy-3-methoxyphenyl)methyl]-Nonanamide', 'N-Nonylvanylamide', 'Nonivamide; Pseudocapsaicin; PAVA; Pelargonic acid vallinylamide; Vanillyl N-nonylamide', 'PAVA spray', 'Hansaplast (TN)', 'Nonylic vanillamide', 'Synthetic capsaicin', 'Nonoyl vanillylamide', 'PSVA', 'Spectrum_000311', 'Pelargonoyl vanillylamide', 'SpecPlus_000799', 'N-Pelargonylvanillylamide', 'Spectrum2_001091', 'Spectrum4_000916', 'Spectrum5_001853', 'Lopac-V-9130', 'N-Vanillylnonanamide, 8CI', 'NONIVAMIDE [WHO-DD]', 'Lopac0_001218', 'SCHEMBL81939', 'KBioGR_001412', 'KBioSS_000791', 'MLS002153373', 'DivK1c_006895', 'SPECTRUM2300192', 'SPBio_001162', 'N-Pelargonic Acid Vanillylamide', 'FEMA 2787', 'KBio1_001839', 'KBio2_000791', 'KBio2_003359', 'KBio2_005927', 'HH 50', 'HMS2234E23', 'HMS3374K02', 'HMS3885C14', 'Pharmakon1600-01506172', 'Tox21_110302', 'Tox21_301218', 'BDBM50044767', 'CCG-39764', 'MFCD00017286', 'NSC172795', 'NSC760391', 's3935', 'AKOS001719931', 'N-Vanillylnonanamide, >=97%, powder', 'Tox21_110302_1', 'AC-4807', 'DB11324', 'NSC-760391', 'N-Vanillylnonanamide, analytical standard', 'NCGC00016089-01', 'NCGC00016089-02', 'NCGC00016089-03', 'NCGC00016089-04', 'NCGC00016089-06', 'NCGC00094463-01', 'NCGC00094463-02', 'NCGC00094463-03', 'NCGC00094463-04', 'NCGC00255553-01', 'AS-13519', 'HY-17568', 'SMR001230764', 'N-(4-Hydroxy-3-methoxybenzyl)nonanamide #', 'NONIVAMIDE (CONSTITUENT OF CAPSICUM)', 'EU-0101218', 'FT-0603609', 'FT-0623446', 'M0900', 'Nonanamide, N-(4-hydroxy-3-methoxybenzyl)-', 'NS00002166', '4-Hydroxy-3-methoxy-N-(1-oxononyl)-Benzamide', 'D08282', 'V 9130', 'V-3000', 'AB00053157_06', 'EN300-1692889', 'HYDROXYMETHOXYBENZYL PELARGONAMIDE [INCI]', 'A817309', 'N-NONANOYL-4-HYDROXY-3-METHOXYBENZYL-AMIDE', 'NONIVAMIDE (CONSTITUENT OF CAPSICUM) [DSC]', 'Q420228', 'SR-01000076196', 'SR-01000076196-1', 'N-[(4-Hydroxy-3-methoxyphenyl)methyl]nonanamide, 9CI', 'Z373586944', 'N-NONANOYL-4-HYDROXY-3-METHOXYBENZYL-AMIDE [FHFI]', 'Nonivamide, European Pharmacopoeia (EP) Reference Standard', 'NONIVAMIDE', 'Nonivamide', '2444-46-4']	293.199094	2.788070000000001	positive	mcedrug	pluskal_fda_drugs_5005_M8_id
WLJNZVDCPSBLRP-UHFFFAOYSA-N	WLJNZVDCPSBLRP	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O	PAMOIC ACID	"['PAMOIC ACID', '130-85-8', 'Embonic acid', ""4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)"", 'Pamosaeure', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-"", 'NSC30188', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid', 'MFCD00004079', 'NSC-30188', ""1,1'-Methylene-bis(2-hydroxy-3-naphthoic acid)"", '7RRQ8QZ38N', 'CHEMBL177880', ""2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-"", 'DTXSID9048984', 'CHEBI:50186', ""2-Naphthoic acid, 4,4'-methylenebis(3-hydroxy-"", 'NCGC00013369-03', ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)"", ""4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)"", '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid', 'SMR000544945', ""2-Naphthoic acid,4'-methylenebis[3-hydroxy-"", 'C23H16O6', 'EINECS 204-998-0', 'NSC 30188', 'UNII-7RRQ8QZ38N', ""2-Naphthalenecarboxylic acid,4'-methylenebis[3-hydroxy-"", 'BRN 0901319', 'Embonicacid', 'Pamoic acid 98+% (HPLC)', ""4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylic acid)"", 'AI3-14604', ""4,4'-methylenedi(3-hydroxy-2-naphthoic acid)"", ""4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure"", 'JBR', 'Pamoic Acid,(S)', ""3,3'-Dihydroxy-4,4'-methylenedi(2-naphthoic acid)"", 'Embonic acid, 98%', ""1,1'-Dinaphthylmethan-2,2'-dihydroxy-3,3'-dicarbonsaeure"", 'Embonic acid, Pamoic acid', 'PAMOIC ACID [MI]', 'SCHEMBL5721', 'NCIStruc1_001097', 'NCIStruc2_001188', 'Oprea1_344667', '4-10-00-02362 (Beilstein Handbook Reference)', 'cid_25096', 'MLS004773913', 'MLS006011716', 'PAMOIC ACID [USP-RS]', 'PAMOIC ACID [WHO-DD]', 'GTPL2920', 'DTXCID9028910', 'BDBM38549', 'HMS3749I13', 'Pamoic acid, >=97.0% (T)', 'AMY13635', 'BCP17325', 'CS-B1767', 'NCI30188', 'NSC40132', 'Tox21_113446', 'AC8068', 'CCG-37117', 'NCGC00013369', 'NSC-40132', 'AKOS002347371', 'HY-W008613', 'KS-5172', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid', 'NCGC00013369-02', 'NCGC00096485-01', 'NCGC00096485-02', 'CAS-130-85-8', 'NCI60_002537', 'SY038966', 'FT-0631761', 'NS00005701', 'P0761', 'A806156', 'L019618', 'Q411413', 'W-108343', '4,4?-METHYLENEBIS(3-HYDROXY-2-NAPHTHOIC ACID)', ""2,2'-Dihydroxy-1,1'-dinaphthylmethane-3,3'-dicarboxylic acid"", 'Pamoic acid, United States Pharmacopeia (USP) Reference Standard', '4,4 inverted exclamation mark -Methylenebis(3-hydroxy-2-naphthoic Acid)', 'Pamoic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '108626-78-4', '4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]ethanol', '4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy]ethanol', '4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol', 'Pyrantel (pamoate)', '22204-24-6', 'PAMOIC ACID', 'Pyrantel (pamoate)', '22204-24-6']"	388.094688	2.3909000000000007	negative	mcedrug	pluskal_fda_drugs_5005_M8_id
ZJKNESGOIKRXQY-UHFFFAOYSA-N	ZJKNESGOIKRXQY	CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1	CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1	ENOXIMONE	['ENOXIMONE', '77671-31-9', 'Perfan', 'Fenoximone', 'MDL-17043', 'MDL 17,043', '4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one', '4-Methyl-5-(p-(methylthio)benzoyl)-4-imidazolin-2-one', 'RMI-17043', '2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-(4-(methylthio)benzoyl)-', 'C7Z4ITI7L7', 'CHEMBL249856', 'DTXSID8045147', 'Enoximonum [Latin]', 'NCGC00015400-02', 'Enoximona [Spanish]', '4-methyl-5-(4-(methylthio)benzoyl)-1H-imidazol-2(3H)-one', 'Enoximona', 'Enoximonum', '1,3-Dihydro-4-methyl-5-[4-(methylthio)benzoyl]-2H-imidazol-2-one', '1,3-Dihydro-4-methyl-5-[4-methylthiobenzoyl]-2H-imidazol-2-one', 'DTXCID6025147', 'Perfane', '1,3-Dihydro-4-methyl-5-(4-methylthiobenzoyl)-2H-imidazol-2-one', '2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-[4-(methylthio)benzoyl]-', '4-methyl-5-[4-(methylsulfanyl)benzoyl]-2,3-dihydro-1H-imidazol-2-one', 'SMR000857318', 'MDL-17,043', 'CAS-77671-31-9', 'Perfan (TN)', 'Enoximone (USAN/INN)', 'UNII-C7Z4ITI7L7', 'Enoximone [USAN:INN:BAN]', 'Enoximone, solid', 'ENOXIMONE [INN]', 'ENOXIMONE [JAN]', 'ENOXIMONE [MI]', 'ENOXIMONE [USAN]', 'Lopac-E-1279', 'ENOXIMONE [MART.]', 'E 1279', 'ENOXIMONE [WHO-DD]', 'Lopac0_000410', 'SCHEMBL44049', 'MLS001335963', 'MLS001335964', 'MLS002172494', 'GTPL9063', 'SCHEMBL5702510', 'CHEBI:135010', 'HMS2234C20', 'HMS3261A22', 'HMS3369O01', 'BCP04265', 'EX-A3632', 'HY-B1639', 'Tox21_110137', 'Tox21_500410', 'BDBM50241379', 'MFCD00867130', 'AKOS005145769', 'Tox21_110137_1', 'AC-3396', 'CCG-204503', 'DB04880', 'LP00410', 'SDCCGSBI-0050396.P002', 'NCGC00015400-01', 'NCGC00015400-03', 'NCGC00015400-04', 'NCGC00015400-05', 'NCGC00015400-10', 'NCGC00093835-01', 'NCGC00093835-02', 'NCGC00261095-01', 'AS-81876', 'CS-0013589', 'E1370', 'EU-0100410', 'FT-0630855', 'NS00010119', 'D04004', 'F81800', 'A848234', 'EN300-18166868', 'SR-01000075850', 'Q5379471', 'SR-01000075850-1', '5-methyl-4-(4-(methylthio)benzoyl)-1H-imidazol-2(3H)-one', '4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one', '(enoximone)4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one', '4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one (Enoximone)', '4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one(Enoximone)', '4-Methyl-5-(4-methylsulfanyl-benzoyl)-1,3-dihydro-imidazol-2-one(fenoximone, MDL-17043)', '4-methyl-5-{[4-(methylsulfanyl)phenyl]carbonyl}-2,3-dihydro-1H-imidazol-2-one', 'ENOXIMONE', 'Enoximone', '77671-31-9']	248.061949	2.59207	both	mcedrug	pluskal_fda_drugs_5005_M8_id
VRDIULHPQTYCLN-UHFFFAOYSA-N	VRDIULHPQTYCLN	CCCc1nccc(C(N)=S)c1	CCCc1nccc(C(N)=S)c1	Protionamide	['Protionamide', 'prothionamide', '14222-60-7', '2-propylpyridine-4-carbothioamide', 'Ektebin', 'Protionamid', 'Trevintix', '2-Propylthioisonicotinamide', 'Peteha', '2-Propyl-thioisonicotinamide', 'Tuberex', '4-Pyridinecarbothioamide, 2-propyl-', 'Protionamidum', 'Protionizina', 'Tebeform', '2-Propylisonicotinylthioamide', 'TH-1321', '2-Propyl-4-pyridinecarbothioamide', 'RP 9778', '2-Propyl-4-thiocarbamoylpyridine', 'Isonicotinamide, 2-propylthio-', '9778 R.P.', '1321 TH', 'RP-9778', 'Protionamide (INN)', 'Prothionamidum', 'NSC-758962', 'Protionamide (Prothionamide)', 'MLS000042521', 'Protionamida', 'DTXSID7045940', '76YOO33643', 'NCGC00095164-01', 'SMR000047660', 'Protionamide 100 microg/mL in Acetonitrile', 'PROTIONAMIDE [INN]', 'Protionamidum [INN-Latin]', 'Protionamida [INN-Spanish]', 'DTXCID5025940', 'Trevintix (TN)', 'CAS-14222-60-7', 'TH 1321', 'SR-05000001518', 'EINECS 238-093-7', 'BRN 0118164', 'Protion', 'Protionamide [INN:BAN:DCF]', 'UNII-76YOO33643', 'Prothionamide (JP17)', 'Opera_ID_999', 'Spectrum2_000019', 'Spectrum3_001964', 'PROTIONAMIDE [MI]', 'PROTHIONAMIDE [JAN]', 'SCHEMBL74572', 'BSPBio_003564', 'PROTIONAMIDE [MART.]', '5-22-02-00376 (Beilstein Handbook Reference)', 'MLS001201789', 'MLS006011877', 'PROTIONAMIDE [WHO-DD]', 'PROTIONAMIDE [WHO-IP]', 'SPECTRUM1505316', 'SPBio_000057', 'CHEMBL1378024', 'SCHEMBL23928819', 'CHEBI:32066', 'KBio3_002911', 'Prothionamide, >=99% (HPLC)', '2-Propyl-4-thiocarbamoyl pyridine', '3-Propylpyridine-4-thiocarboxamide', 'HMS1922D06', 'HMS2090J11', 'HMS2235M12', 'HMS3372K04', 'HMS3655O18', 'HMS3715G13', 'KUC109576N', 'Pharmakon1600-01505316', 'BCP13522', 'HY-B0306', 'KSC-27-052D', 'Tox21_111463', 'BDBM50499814', 'CCG-40049', 'MFCD00464119', 'NSC758962', 'PROTIONAMIDUM [WHO-IP LATIN]', 's1881', 'AKOS005172678', 'Tox21_111463_1', '1321-TH', 'AC-4518', 'DB12667', 'KS-1282', 'NSC 758962', 'NCGC00095164-02', 'NCGC00095164-03', 'NCGC00095164-04', 'NCGC00095164-05', 'SBI-0207058.P001', 'FT-0630412', 'NS00006627', 'P2302', 'SW199462-2', 'D01195', 'D88012', 'AB00393463-12', 'AB01093435-02', 'AB01093435_03', 'AB01093435_04', 'EN300-7367713', 'A807874', 'Q866657', 'Q-201638', 'SR-05000001518-1', 'SR-05000001518-2', 'SR-05000001518-3', 'BRD-K75360161-001-09-9', 'Protionamide', 'Prothionamide', '14222-60-7']	180.072119	1.55888	both	mcedrug	pluskal_fda_drugs_5005_M8_id
FBQPGGIHOFZRGH-UHFFFAOYSA-N	FBQPGGIHOFZRGH	CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(C)cc1	CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(C)cc1	LUCANTHONE	['LUCANTHONE', '479-50-5', 'Lucanthon', 'Lucanthonum', 'Lucantona', 'Lucanthonum [INN-Latin]', 'Lucantona [INN-Spanish]', '1-((2-(Diethylamino)ethyl)amino)-4-methylthioxanthen-9-one', '1-{[2-(Diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one', '1-((2-(diethylamino)ethyl)amino)-4-methyl-9H-thioxanthen-9-one', 'CHEBI:51052', '9H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-methyl-', 'FC6D57000M', 'Lucanthone [INN:BAN]', '1-[[2-(Diethylamino)ethyl]amino]-4-methylthioxanthone', '1-diethylaminoethylethylamino-4-methyl-thioxanthenone', '1-{[2-(diethylamino)ethyl]amino}-4-methylthioxanthen-9-one', '9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-methyl-', 'NSC14574', 'CCRIS 1106', 'EINECS 207-532-4', 'BRN 0312369', 'UNII-FC6D57000M', 'AI3-16160', 'LUCANTHONE [MI]', 'LUCANTHONE [INN]', 'NCIMech_000830', 'SCHEMBL9156', '5-18-11-00503 (Beilstein Handbook Reference)', 'CHEMBL279014', 'DTXSID6023230', 'HY-B2098', 'Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-methyl-', 'BDBM50030282', 'CCG-35817', 's6471', 'AKOS028110687', 'CS-6665', 'DB04967', 'BS-49111', 'NCI60_000988', 'NS00007672', 'F88010', 'Q6696022', '1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one', '1-(2-DIETHYLAMINOETHYLAMINO)-4-METHYLTHIAXANTHONE', '1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one', 'LUCANTHONE', 'Lucanthone', '479-50-5']	340.160934	4.084550000000003	positive	mcedrug	pluskal_fda_drugs_5005_M8_id
VHVPQPYKVGDNFY-ZPGVKDDISA-N	VHVPQPYKVGDNFY	CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O	CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6c(Cl)cc(Cl)cc6)O5)cc4)CC3)cc2)c1=O	itraconazole	['itraconazole', '84625-61-6', 'Oriconazole', 'Sporanox', 'Itraconazol', 'Itrizole', 'Itrizole (TN)', 'Sporanox (TN)', 'ITCZ', 'Fungitraxx', 'Itraconazolo', '873066-43-4', 'Itraconazolum', 'Orungal', 'Sporonox', 'Cladosal 100', 'DTXSID3023180', 'Itraconazole (Sporanox)', '2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one', 'NSC-759239', 'Itraconazol [Spanish]', 'Itraconazolum [Latin]', 'Triasporin', 'Candistat', 'Canditral', 'Itralek', 'Sempera', 'Sporamelt', 'Traconal', 'Itrac', 'cis-Itraconazole', '304NUG5GF4', 'CHEBI:6076', 'DTXCID903180', 'Spherazole CR', 'Spherazole IR', 'ITZ', 'R51211', 'ITRACONAZOLE (EMA EPAR: VETERINARY)', 'SUBA-ITRACONAZOLE COMPONENT ITRACONAZOLE', 'ITRACONAZOLE COMPONENT OF SUBA-ITRACONAZOLE', 'ITRACONAZOLE (MART.)', 'ITRACONAZOLE [MART.]', 'Onmel', 'ITRACONAZOLE (USP-RS)', 'ITRACONAZOLE [USP-RS]', 'ITRACONAZOLE (EP IMPURITY)', 'ITRACONAZOLE [EP IMPURITY]', 'ITRACONAZOLE (EP MONOGRAPH)', 'ITRACONAZOLE [EP MONOGRAPH]', 'R-51211', 'ITRACONAZOLE (USP MONOGRAPH)', 'ITRACONAZOLE [USP MONOGRAPH]', '2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one', '4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one', 'CAS-84625-61-6', '84604-65-9', 'R 51,211', 'Intraconazole', 'Itrafungol', 'Lozanoc', 'MFCD00941396', 'Itraconazole Oral', 'Sporanox(TM)', 'NCGC00018268-03', '3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-((2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)phenyl)-2,4-dihydro-2-(1-methylpropyl)-', '4-(4-{4-[4-({[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}oxy)phenyl]piperazin-1-yl}phenyl)-2-(1-methylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', 'TOLSURA', 'Itraconazole & Nyotran', 'ITRACONAZOLE [MI]', 'ITRACONAZOLE [INN]', 'ITRACONAZOLE [JAN]', 'ITRACONAZOLE [INCI]', 'ITRACONAZOLE [USAN]', 'Itraconazole (JP17/USP)', 'ITRACONAZOLE [VANDF]', 'SCHEMBL23934', 'MLS006011958', 'CHEMBL22587', 'ITRACONAZOLE [WHO-DD]', 'AMY922', 'GTPL11426', 'ITRACONAZOLE [GREEN BOOK]', 'J02AC02', 'ITRACONAZOLE [ORANGE BOOK]', 'Pharmakon1600-01505756', '4-(4-(4-(4-((2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(sec-butyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', 'Tox21_110854', 'AC-542', 'BDBM50127138', 'NSC759239', 's2476', '3H-1,2,4-Triazol-3-one, 4-', 'AKOS015842738', 'AKOS015961385', 'Tox21_110854_1', 'CCG-270391', 'DB01167', 'KS-1268', 'NCGC00274068-01', 'NCGC00274068-02', 'NCGC00274068-07', '1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one', '4-(4-(4-(4-(((2R,4S)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(sec-butyl)-2,4-dihydro-3H-1,2,4-triazol-3-one', 'HY-17514', 'SMR001827898', 'Itraconazole & Nyotran(Liposomal Nystatin)', 'SBI-0206914.P001', 'NS00003507', 'SW219756-1', 'Itraconazole 2.0 mg/ml in Dimethyl Sulfoxide', 'D00350', 'EN300-122640', 'AB01274818-01', 'AB01274818_02', 'AB01274818_03', 'A933954', 'Q411229', 'BRD-A23067620-001-01-7', 'Z1544404944', '(+/-)-1-SEC-BUTYL-4-(P-(4-(P-(((2R*,4S*)-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-.DELTA.(SUP 2)-1,2,4-TRIAZOLIN-5-ONE', '1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one', '3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-pipera-zinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)', 'itraconazole', 'Itraconazole', '84625-61-6']	704.239307	5.0088400000000055	positive	mcedrug	pluskal_fda_drugs_5005_M9_id
BMCQMVFGOVHVNG-TUFAYURCSA-N	BMCQMVFGOVHVNG	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	hydrocortisone butyrate	"['hydrocortisone butyrate', 'Hydrocortisone 17-butyrate', 'Cortisol 17-butyrate', '13609-67-1', 'Locoid', 'Hydrocortisone-17-butyrate', 'Laticort', 'Hydrocortisone-17alpha-butyrate', 'Hycortate', 'Lacoidon', 'Alfason', 'Bucort', 'Lacoid', 'Locoid Lipocream', '17-O-butyrylcortisol', 'HB(sub 17)', 'H-17-B', 'CORTISOL, 17-BUTYRATE', 'CHEBI:31674', 'UNII-05RMF7YPWN', '05RMF7YPWN', 'H.17B', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 17-butyrate', 'EINECS 237-093-4', 'DTXSID4045896', 'NSC-758433', 'MLS000028716', 'DTXCID2025896', '11-beta,17-alpha,21-Trihydroxy-4-pregnene-3,20-dione 17-alpha-butyrate', 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11-beta)-', 'NSC 758433', '11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl butanoate', 'SMR000058859', '11beta,21-dihydroxy-17alpha-butyryloxy-4-pregnene-3,20-dione', 'Hydrocortisone butyrate [USAN:USP:BAN:JAN]', 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11beta)-', 'HYDROCORTISONE BUTYRATE (MART.)', 'HYDROCORTISONE BUTYRATE [MART.]', 'HYDROCORTISONE BUTYRATE (USP-RS)', 'HYDROCORTISONE BUTYRATE [USP-RS]', 'CAS-13609-67-1', 'Hydrocortisone butyrate (USAN:USP:BAN:JAN)', 'HYDROCORTISONE BUTYRATE (USP MONOGRAPH)', 'HYDROCORTISONE BUTYRATE [USP MONOGRAPH]', 'Aquax-H', 'NCGC00095037-01', 'locoid (TN)', 'Cortisol 17-butyrate;Hydrocortisone butyrate', 'hydrocortisone-butyrate', 'Opera_ID_188', 'Epitope ID:119710', 'SCHEMBL4695', 'CHEMBL1683', 'MLS001076086', 'MLS002207122', 'BMCQMVFGOVHVNG-TUFAYURCSA-N', 'BDBM323672', 'HMS2231B16', 'BCP11925', 'HY-B0983', 'Tox21_111397', 'AC-492', 'Hydrocortisone butyrate (JP17/USP)', 'HYDROCORTISONE BUTYRATE [JAN]', 'MFCD00083364', 's6590', 'HYDROCORTISONE BUTYRATE [USAN]', 'AKOS015895443', 'Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11.beta.)-', 'Tox21_111397_1', 'CS-4474', 'DB14540', 'HYDROCORTISONE BUTYRATE [VANDF]', 'HYDROCORTISONE BUTYRATE [WHO-DD]', 'HYDROCORTISONE 17-BUTYRATE [MI]', 'NCGC00274077-01', 'US10188667, Example 00013', 'US10188667, Example 00024', '(1S,10S,11S,15S,17S,2R,14R)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-ox otetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl butanoate', 'H1506', 'HYDROCORTISONE BUTYRATE [ORANGE BOOK]', 'NS00015430', 'D01619', 'EN300-7403907', 'A807026', 'Q5954743', 'W-108252', 'Hydrocortisone Butyrate (Hydrocortisone 17-Butyrate)', '11beta,17,21-Trihydroxypregn-4-ene-3,20-dione  17-butanoate', '11.BETA.,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 17-BUTYRATE', 'Hydrocortisone butyrate, United States Pharmacopeia (USP) Reference Standard', '""MLS001076086-01!11BETA,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 17-BUTYRATE""', '(1R,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate', '(8S,9S,10R,11S,13S,14S,17R)-11-Hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl butanoate', '[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11-oxidanyl-17-(2-oxidanylethanoyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate', 'butanoic acid [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester', 'hydrocortisone butyrate', 'Hydrocortisone 17-butyrate', '13609-67-1']"	432.251189	3.132600000000002	negative	mcedrug	pluskal_fda_drugs_5005_M9_id
BFUJHVVEMMWLHC-UHFFFAOYSA-N	BFUJHVVEMMWLHC	O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1	O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1	fipexide	['fipexide', '34161-24-5', '1-(2-[4-Chlorophenoxy]acetyl)-4-(3,4-methylenedioxybenzyl)piperazine', '1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone', 'TG44VME01D', 'Fipexide (INN)', 'NSC-758407', 'FIPEXIDE [INN]', '1-((p-Chlorophenoxy)acetyl)-4-piperonylpiperazine', 'Fipexidum', 'Fipexipa', 'SMR000620249', 'Fipexide [INN:DCF]', 'Fipexidum [INN-Latin]', 'Fipexipa [INN-Spanish]', 'CAS-34161-23-4', 'UNII-TG44VME01D', 'EINECS 251-857-4', 'Spectrum_001567', 'FIPEXIDE [MI]', 'Prestwick0_000298', 'Prestwick1_000298', 'Prestwick2_000298', 'Prestwick3_000298', 'Spectrum2_001538', 'Spectrum3_001572', 'Spectrum4_000170', 'Spectrum5_001245', 'FIPEXIDE [WHO-DD]', 'BSPBio_000236', 'BSPBio_003104', 'KBioGR_000659', 'KBioSS_002047', 'MLS000766818', 'MLS000948081', 'MLS001032068', 'DivK1c_000747', 'SCHEMBL532910', 'SPBio_001356', 'SPBio_002455', 'BPBio1_000260', 'CHEMBL254857', 'DTXSID5044657', 'CHEBI:94598', 'KBio1_000747', 'KBio2_002047', 'KBio2_004615', 'KBio2_007183', 'KBio3_002604', 'BFUJHVVEMMWLHC-UHFFFAOYSA-N', 'NINDS_000747', 'HMS2895M24', 'HY-B1124', 'AKOS001654525', 'CS-4721', 'DB13790', 'NSC 758407', '1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)ethanone', 'IDI1_000747', 'NCGC00016825-01', 'NCGC00016825-02', 'NCGC00016825-03', 'NCGC00016825-04', 'MS-26457', 'SBI-0051792.P002', 'AB00053653', 'EU-0015154', 'NS00001766', 'VU0067051-3', 'D07345', 'F85242', 'AB00053653_13', 'EN300-7494159', 'Q3745928', 'BRD-K37688416-003-05-7', 'BRD-K37688416-003-08-1', 'Z30923814', '1-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone', '1-[4-(1,3-BENZODIOXOL-5-YLMETHYL)PIPERAZINO]-2-(4-CHLOROPHENOXY)-1-ETHANONE', '1-{4-[(1,3-dioxaindan-5-yl)methyl]piperazin-1-yl}-2-(4-chlorophenoxy)ethan-1-one', 'fipexide', 'Fipexide', '34161-24-5']	388.118985	1.34996	positive	mcedrug	pluskal_fda_drugs_5005_M9_id
UBVZQGOVTLIHLH-UHFFFAOYSA-N	UBVZQGOVTLIHLH	N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1	N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1	Topiroxostat	"['Topiroxostat', '577778-58-6', 'FYX 051', 'FYX-051', '4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE', 'Topiroxostat [INN]', '5-(2-cyano-4-pyridyl)-3-(4-pyridyl)-1,2,4-triazole', 'CHEMBL1078685', '4-(5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl)picolinonitrile', '4-(5-(Pyridin-4-yl)-1h-1,2,4-triazol-3-yl)pyridine-2-carbonitrile', 'MFCD17167057', '0J877412JV', '4-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)picolinonitrile', 'topiloric', 'uriadec', '4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile', '2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-', 'UNII-0J877412JV', 'Uriadec (TN)', 'Topiroxostat (JAN/INN)', 'TOPIROXOSTAT [MI]', 'TOPIROXOSTAT [JAN]', 'SCHEMBL860420', 'TOPIROXOSTAT [WHO-DD]', 'SCHEMBL18056618', 'GTPL10592', 'DTXSID80206462', 'UBVZQGOVTLIHLH-UHFFFAOYSA-N', 'BCP09957', 'EX-A1197', '4-(5-pyridin-4-yl-1H-(1,2,4) triazol-3-yl)pyridine-2-carbonitrile', 'BDBM50267750', 'BDBM50311275', 's3719', '4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CARBONITRILE', 'AKOS026750465', 'AKOS026751485', '(FYX-051)""', 'CCG-266938', 'CS-2033', 'DB01685', 'NCGC00378610-01', 'NCGC00378610-02', 'AC-30740', 'AS-56359', 'HY-14874', 'SY116097', 'FT-0700966', 'NS00070900', 'D09786', 'Q15725832', '4-[5-(4-Pyridyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile', '4-[5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL]PYRIDINE-2-CARBONITRILE', 'Topiroxostat', 'Topiroxostat', '577778-58-6']"	248.081044	0.9856299999999998	both	mcedrug	pluskal_fda_drugs_5005_M9_id
CQXADFVORZEARL-UHFFFAOYSA-N	CQXADFVORZEARL	C1COC(NC(C2CC2)C2CC2)=N1	C1COC(NC(C2CC2)C2CC2)=N1	Rilmenidine	['Rilmenidine', '54187-04-1', 'Oxaminozoline', 'Hyperium', 'N-(Dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine', 'Rilmenidine [INN]', 'N-(Dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine', 'Rilmenidia [Spanish]', 'Rilmenidinum [Latin]', '2-Oxazolamine, N-(dicyclopropylmethyl)-4,5-dihydro-', 'CHEBI:8862', 'Oxazolidine, 2-((dicyclopropylmethyl)imino)-', 'P67IM25ID8', 'DTXSID3045194', 'Rilmenidine (INN)', 'NSC664312', 'NCGC00015884-09', 'CAS-54187-04-1', 'NSC 664312; Oxaminozoline; Rilmenidene;S 3341', 'DTXCID1025194', 'SR-01000002992', 'EINECS 259-021-0', 'S 3341', 'BRN 1211287', 'UNII-P67IM25ID8', 'Hyperium (TN)', 'Methylamine, 1,1-dicyclopropyl-N-(2-oxazolinyl)-', '2-Oxazolamine, 4,5-dihydro-N-(dicyclopropylmethyl)-', 'Tocris-0790', 'ARSENICTRIFLUORIDE', 'Lopac-R-134', 'RILMENIDINE [MI]', 'Prestwick0_000982', 'Prestwick1_000982', 'Prestwick2_000982', 'Prestwick3_000982', 'Lopac0_001104', 'BSPBio_001043', 'RILMENIDINE [WHO-DD]', 'SCHEMBL114420', 'SPBio_002944', 'BPBio1_001149', 'CHEMBL289480', 'CQXADFVORZEARL-UHFFFAOYSA-N', 'HMS2089G15', 'HMS3263M10', 'Tox21_110254', 'Tox21_501104', 'BDBM50070328', 'MFCD00865924', '2-(dicyclopropylmethylamino) oxazoline', 'AKOS006273431', 'Tox21_110254_1', 'AB07513', 'CCG-205180', 'DB11738', 'LP01104', 'NSC-664312', 'SDCCGSBI-0051073.P002', 'NCGC00015884-01', 'NCGC00015884-02', 'NCGC00015884-03', 'NCGC00015884-04', 'NCGC00015884-05', 'NCGC00015884-06', 'NCGC00015884-07', 'NCGC00015884-08', 'NCGC00015884-10', 'NCGC00015884-11', 'NCGC00015884-13', 'NCGC00015884-19', 'NCGC00021689-02', 'NCGC00021689-04', 'NCGC00021689-05', 'NCGC00021689-06', 'NCGC00261789-01', '(N-dicyclopropylmethyl)-amino-2-oxazoline', 'NCI60_022181', 'SY267932', 'HY-100490', 'AB00514648', 'CS-0019423', 'EU-0101104', 'FT-0630668', 'NS00017270', 'R-134', 'D08482', 'AB00513728-09', 'EN300-8092697', 'A830020', 'L001230', 'Q967973', 'N-(Dicyclopropylmethyl)-4,5-dihydro-2-oxazolamine;', 'SR-01000002992-3', 'SR-01000002992-4', 'W-105661', 'N-(dicyclopropylmethyl)-4,5-dihydrooxazol-3-ium-2-amine', 'N-(Dicyclopropylmethyl)-N-(4,5-dihydro-1,3-oxazol-2-yl)amine', 'Rilmenidine (hemifumarate)', 'HMS3266F10', 'NSC 664312 hemifumarate; Oxaminozoline hemifumarate; Rilmenidene hemifumarate;S 3341 hemifumarate', '207572-68-7', 'Rilmenidine', 'Rilmenidine (hemifumarate)', '207572-68-7']	180.126263	1.1507999999999994	missing	mcedrug	pluskal_fda_drugs_5005_M9_id
IAOZJIPTCAWIRG-QWRGUYRKSA-N	IAOZJIPTCAWIRG	COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O	aspartame	['aspartame', '22839-47-0', 'Nutrasweet', 'Asp-phe-ome', 'Canderel', 'Asp-Phe methyl ester', 'Aspartam', 'L-Aspartyl-L-phenylalanine methyl ester', 'Aspartamum', 'Aspartamo', 'Equal', 'Sweet dipeptide', 'Tri-sweet', 'Aspartylphenylalanine methyl ester', 'Methyl aspartylphenylalanate', 'Dipeptide sweetener', 'Pal Sweet', 'Sladex', 'Zero-cal', 'Aspartame, L,L-alpha-', '1-Methyl N-L-alpha-aspartyl-L-phenylalanate', 'SC-18862', 'Aspartame (e951)', 'Aminosweet', 'CCRIS 5456', 'CHEBI:2877', 'Sanecta', '3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester', 'HSDB 3915', 'Ins no.951', '3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid', 'Methyl L-aspartyl-L-phenylalanine', 'methyl L-alpha-aspartyl-L-phenylalaninate', 'N-L-alpha-Aspartyl-L-phenylalanine 1-methyl ester', 'EINECS 245-261-3', 'Ins-951', 'UNII-Z0H242BBR1', 'NSC-758953', 'Methyl L-alpha-aspartyl-L-phenylalanate', 'N-L-alpha-Aspartyl-L-phenylalanine methyl ester', '(S)-3-Amino-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid', 'Z0H242BBR1', 'DTXSID0020107', 'L-Phenylalanine, N-L-alpha-aspartyl-, 1-methyl ester', 'Methyl N-L-alpha-aspartyl-L-phenylalaninate', '1-Methyl N-L-alpha-aspartyl-L-phenylalanine', '(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid', 'MFCD00002724', 'L-Aspartyl-L-phenylalanyl methyl ester', 'DTXCID20107', '7421-84-3', 'E 951', 'E-951', '3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester, stereoisomer', '(S)-3-amino-4-((S)-1-methoxy-1-oxo-3-phenylpropan-2-ylamino)-4-oxobutanoic acid', 'Succinamic acid, 3-amino-N-(alpha-carboxyphenethyl)-, N-methyl ester, stereoisomer', 'NSC 758953', 'Aspartame 1000 microg/mL in Methanol', 'N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER', 'NCGC00091104-02', 'ASPARTAME (II)', 'ASPARTAME [II]', 'ASPARTAME (MART.)', 'ASPARTAME [MART.]', 'ASPARTAME (USP-RS)', 'ASPARTAME [USP-RS]', 'H-Asp-Phe-OMe', 'ASPARTAME (EP MONOGRAPH)', 'ASPARTAME [EP MONOGRAPH]', 'Aspartam [INN-French]', 'Aspartamum [INN-Latin]', 'Aspartamo [INN-Spanish]', 'SMR000471870', 'CAS-22839-47-0', 'SC 18862', 'L-alpha-Aspartyl-L-phenylalanine 2-methyl ester', 'Methyl Aspartylphenylalanine', 'L-Phenylalanine, N-L-.alpha.-aspartyl-, 1-methyl ester', 'Aspartylphenylalanine, Methyl', 'Palsweet Diet', 'Aspartame [USAN:INN:BAN:NF]', 'Dipeptide sweetner', 'NCGC00095160-01', 'Methyl Ester, Aspartylphenylalanine', 'Aspartame (NF/INN)', 'N-(L-a-Aspartyl)-L-phenylalanine methyl ester', 'ASPARTAME [FCC]', 'ASPARTAME [INN]', 'ASPARTAME [MI]', 'Methylaspartylphenylalnate', 'ASPARTAME [FHFI]', 'ASPARTAME [HSDB]', 'ASPARTAME [INCI]', 'ASPARTAME [USAN]', 'Spectrum2_001706', 'Spectrum3_001949', 'ASPARTAME [VANDF]', 'Epitope ID:164026', 'ASPARTAME [WHO-DD]', 'SCHEMBL3636', '(3S)-3-Amino-4-', 'BSPBio_003549', 'MLS001066421', 'MLS001306461', 'Aspartame, analytical standard', 'SPECTRUM1505306', 'L-Phenylalanine, L-alpha-aspartyl-, 2-methyl ester', 'SPBio_001692', 'CHEMBL171679', 'Asp-Phe methyl ester, >=98%', 'Aspartyl phenylamine methyl ester', 'KBio3_002839', 'IAOZJIPTCAWIRG-QWRGUYRKSA-N', 'aspartyl-phenylalanine methyl ester', 'HMS1922B16', 'HMS2093B05', 'HMS2233D15', 'Pharmakon1600-01505306', 'APM;Canderel;L-alpha-aspartyl-L-phenylalanine-methylester;(S)-3-Amino-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid', 'HY-B0361', 'Tox21_111080', 'Tox21_111459', 'Tox21_202315', 'Tox21_302965', 'CCG-39444', 'NSC758953', 's2036', 'AKOS015920055', 'Tert-butylN-(3-formylphenyl)carbamate', 'Tox21_111080_1', 'AM84801', 'DB00168', 'alpha-aspartyl-phenylalanine methyl ester', 'L-aspartyl-L-phenyl-alanine methyl ester', 'NCGC00091104-01', 'NCGC00091104-03', 'NCGC00091104-04', 'NCGC00091104-05', 'NCGC00095160-03', 'NCGC00256407-01', 'NCGC00259864-01', 'AC-12293', 'AS-13889', 'E951', 'L-d-aspartyl-L-phenylalanine methyl ester', 'L-Aspartyl-L-3-phenylalanine methyl ester', 'SBI-0206757.P001', 'Asp-Phe methyl ester, >=99.0% (HPLC)', 'A0997', 'AM20060556', 'NS00000385', 'SW219179-1', 'alpha-L-Aspartyl-L-Phenylalanine Methyl Ester', 'L-Aspartyl-L-phenylalanine methyl ester, 96%', 'D02381', 'AB00376622_08', 'AB00376622_09', 'A816383', 'N-(L-alpha-Aspartyl)-L-phenylalanine methyl ester', 'Q182040', 'SR-05000001682', 'J-502447', 'SR-05000001682-1', 'BRD-K78841970-001-06-2', 'Aspartame, European Pharmacopoeia (EP) Reference Standard', 'Aspartame, United States Pharmacopeia (USP) Reference Standard', '(S)-3-amino-n-((s)-1-methoxycarbonyl-2-phenyl-ethyl)-succinamic acid', 'Aspartame, Pharmaceutical Secondary Standard; Certified Reference Material', '(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid', '(3S)-3-AMINO-4-{[(1S)-1-BENZYL-2-METHOXY-2-OXOETHYL]AMINO}-4-OXOBUTANOIC ACID', '(S)-3-Amino-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoicacid', 'Succinamin acid, 3-amino-N-(alpha-carboxyphenylethyl)-, N-methyl ester, stereoisomer', '3-amino-4-[(1-carboxy-2-phenyl-ethyl)-methyl-amino]-4-oxo-butanoic acid;N-L-alpha-Aspartyl-L-phenylalanine Methyl Ester', '53906-69-7', 'aspartame', 'Aspartame', '22839-47-0']	294.121572	-0.3658099999999993	both	mcedrug	pluskal_fda_drugs_5005_M9_id
XDRYMKDFEDOLFX-UHFFFAOYSA-N	XDRYMKDFEDOLFX	N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1	N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1	pentamidine	"['pentamidine', '100-33-4', ""4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide"", 'Pentamidin', 'Pentamidina', 'Pentamidinum', ""4,4'-Diamidinodiphenoxypentane"", 'Pentamide', 'Pentam 300', ""p,p'-(Pentamethylenedioxy)dibenzamidine"", ""4,4'-(Pentamethylenedioxy)dibenzamidine"", 'Pentamidinum [INN-Latin]', '4-[5-(4-Carbamimidoylphenoxy)pentoxy]benzenecarboximidamide', 'CCRIS 3825', '1,5-bis(4-amidinophenoxy)pentane', ""p,p'-(Pentamethylene-dioxy)bis-benzamidine"", 'MP-601205', 'NSC 9921', 'NSC-9921', '4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide', 'EINECS 202-841-0', 'UNII-673LC5J4LQ', 'MB 800 FREE BASE', 'MB-800', 'MB-800 FREE BASE', ""4,4'-(1,5-Pentanediylbis(oxy))bis-benzenecarboximidamide"", 'Pentamidine (INN)', 'RP-2512', 'BRN 3159790', 'RP 2512 FREE BASE', 'RP-2512 FREE BASE', '673LC5J4LQ', 'CHEBI:45081', 'HSDB 7474', 'NSC9921', ""Benzenecarboximidamide, 4,4'-(1,5-pentanediylbis(oxy))bis-"", ""Benzenecarboximidamide, 4,4'-[1,5-pentanediylbis(oxy)]bis-"", 'PNT', 'GNF-Pf-3680', ""4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide"", ""Benzamidine, 4,4'-(pentamethylenedioxy)di-"", 'DTXSID7023431', 'MB 800 [AS ISETHIONATE]', 'MB-800 (AS ISETHIONATE)', '4-10-00-00447 (Beilstein Handbook Reference)', 'MMV000062', ""4,4'-[1,5-Pentanediylbis(oxy)]bis-benzenecarboximidamide"", 'Pentamidina [DCIT]', 'PENTAMIDINE [INN]', 'Pentamidinum (INN-Latin)', 'Pentam 300 (as isethionate)', 'Nebupent (as isethionate)', 'RP 2512 [as isethionate]', 'Pentacarinat (as isethionate)', 'Pentamidine [INN:BAN:DCF]', 'RP 2512 [AS ISETHIONATE)', 'Lomidine (TN)', 'NSC620107', ""4, 4'-Diamidinodiphenoxypentane"", '1,3-BIS(4-AMIDINOPHENOXY)PENTANE', 'Nebupent (*Isethionate)', ""4,4'-(pentane-1,5-diylbis(oxy))dibenzenecarboximidamide"", 'Pentacarinat (*Isethionate)', 'Pentam 300 (*Isethionate)', 'RP 2512 (*Isethionate)', ""4,4'-(pentamethylenedioxy)dibenzamidine;4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide;4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide"", ""4,4'-(Pentamethylenedioxy)dibenzamide"", 'Aerosolized Pentamadine', ""p,p'-(Pentamethylenedioxy)bis[benzamidine]"", 'CHEMBL55', 'PENTAMIDINE [MI]', 'Prestwick1_000553', 'Prestwick2_000553', 'Prestwick3_000553', 'Spectrum2_000155', 'Spectrum3_000276', 'Spectrum4_000380', 'Spectrum5_001808', 'PENTAMIDINE [HSDB]', '4,.omega.-diphenoxypentane', 'PENTAMIDINE [VANDF]', 'SCHEMBL3329', '4-[5-(4-carbamimidoylphenoxy)pentoxy]benzamidine', 'BSPBio_000625', 'BSPBio_001752', 'KBioGR_000879', 'PENTAMIDINE [WHO-DD]', 'MLS006011562', 'SPBio_000290', 'SPBio_002546', 'BPBio1_000689', 'cid_359323', 'DTXCID403431', 'WLN: MUYZR DO5OR DYZUM', 'BDBM45440', 'KBio3_001252', 'P01CX01', 'HMS2089J14', 'BCP10950', 'HY-B0537', 'MFCD00599574', 'PR-118', 'AKOS015919681', 'DB00738', 'DS-1680', 'SDCCGSBI-0050899.P002', ""4,4'-Diamidinodiphenoxypentane(ChemID)"", ""Benzamidine,4'-(pentamethylenedioxy)di-"", 'NCGC00179034-01', 'NCGC00179034-02', 'NCGC00179034-03', 'NCGC00179034-04', 'NCGC00179034-08', 'NCGC00179034-23', 'AC-12459', 'MP601205', 'NCI60_042221', 'SMR001549987', 'SBI-0051570.P002', ""4,4'-Diamidino-alpha,omega-diphenoxypentane"", 'AB00053572', 'NS00008235', 'C07420', 'D08333', 'EN300-124032', ""4,4'-(Pentamethylenedioxy)dibenzamidine(ChemID)"", 'AB00053572-18', 'AB00053572_19', 'AB00053572_20', ""p,p'-(Pentamethylenedioxy)dibenzamidine(ChemID)"", 'Q416206', 'J-000106', ""p,p'-(Pentamethylene-dioxy)bis-benzamidine(ChemID)"", 'BRD-K13183738-001-01-1', 'BRD-K13183738-317-06-0', 'SR-01000075174-14', ""Benzenecarboximidamide,4'-[1,5-pentanediylbis(oxy)]bis-"", '4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydroxyethanesulfonic acid', '4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;2-oxidanylethanesulfonic acid', ""4,4-(pentamethylenedioxy)dibenzamidine;4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide;4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide"", 'Pentamidine (isethionate)', '140-64-7', 'pentamidine', 'Pentamidine (isethionate)', '140-64-7']"	340.189926	1.8486	both	mcedrug	pluskal_fda_drugs_5005_M9_id
DUYJMQONPNNFPI-UHFFFAOYSA-N	DUYJMQONPNNFPI	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	osimertinib	['osimertinib', '1421373-65-0', 'AZD-9291', 'Mereletinib', 'AZD9291', 'AZD 9291', 'UNII-3C06JJ0Z2O', 'Osimertinib [USAN]', 'osimertinibum', '3C06JJ0Z2O', 'AZD-9291 FREE BASE', 'N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide', 'N-(2-{[2-(Dimethylamino)ethyl](Methyl)amino}-4-Methoxy-5-{[4-(1-Methyl-1h-Indol-3-Yl)pyrimidin-2-Yl]amino}phenyl)prop-2-Enamide', 'mereletinib (obsolete INN)', 'N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide', 'CHEBI:90943', 'MereletinibAZD-9291,Osimertinib', '2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-2-propenamide', 'N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide', 'Mereletinib [INN]', 'C28H33N7O2', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)prop-2-enamide', 'N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)acrylamide', 'OSIMERTINIB [MI]', 'OSIMERTINIB [INN]', 'AZD 9291(Osimertinib)', 'Osimertinib (AZD9291)', 'Osimertinib; AZD 9291', 'Osimertinib; AZD-9291', 'OSIMERTINIB [WHO-DD]', 'GTPL7719', 'CHEMBL3353410', 'SCHEMBL14660911', 'AMY9161', 'EX-A314', 'L01XE35', 'DUYJMQONPNNFPI-UHFFFAOYSA-N', 'DTXSID501025961', 'HMS3653E10', 'HMS3672M05', 'BCP08626', 'BDBM50029668', 'MFCD27988062', 'NSC779217', 'NSC781254', 'NSC800812', 's7297', 'AKOS025290756', 'CCG-264683', 'CS-2018', 'DB09330', 'NSC-779217', 'NSC-781254', 'NSC-800812', 'SB22952', 'NCGC00378622-03', 'NCGC00378622-04', 'NCGC00378622-10', 'AC-29019', 'AS-16943', 'HY-15772', '4714B', 'NS00073136', 'SW219863-1', 'EN300-7382438', 'A854509', 'Q21506464', '2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-; N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide; AZD 9291; Osimertinib; Tagrisso', 'N(2{[2(diMethylaMino)ethyl](Methyl)aMino}4Methoxy5{[4(1Methyl1Hindol3yl)pyriMidin2yl]aMino}phenyl)prop2enaMide;Osimertinib', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)acrylamide', 'N-(2-{2-Dimethylaminoethyl-methylamino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide', 'Osimertinib (dimesylate)', '2070014-82-1', 'Osimertinib dimesylate', 'AZD-9291 (dimesylate)', 'N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide dimethanesulfonate', 'Mereletinib (dimesylate)', 'AKOS032945736', 'CS-3405', 'HY-79077', 'MS-31137', 'F85067', 'N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide dimesylate', 'osimertinib', 'Osimertinib (dimesylate)', '2070014-82-1']	499.269573	1.7165100000000004	positive	mcedrug	pluskal_fda_drugs_5005_M9_id
WDLWHQDACQUCJR-ZAMMOSSLSA-N	WDLWHQDACQUCJR	CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1	C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1	cefprozil	['cefprozil', 'Cefprozil anhydrous', '92665-29-7', 'Cefzil', 'Cefprozilum', 'Cefprozilo', 'Brisoral', 'Cefprozilum [INN-Latin]', 'Cefprozilo [INN-Spanish]', 'Procef', '92676-86-3', 'Arzimol', 'S1SDI2FJIY', 'Cronocef', 'Serozil', 'Cefzil (TN)', 'Cefprozil (E)-isomer', 'Cefprozil anhydrous, e-isomer', 'BMY 28100', 'Cefprozil hydrate (Cefzil)', 'CEFPROZIL (E)-ISOMER (50 MG)G0D341872UG/MG(AI)', 'trans-Cefprozil', 'E-Cefprozil', '(6S,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefprozil (INN)', 'Cefprozil (TN)', '(6R,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'MFCD00911719', 'Cefprozil [USAN:INN]', 'CHEBI:3506', 'UNII-1M698F4H4E', '(E)-cefprozil', '?Cefprozil hydrate', 'BBS-1067', 'BMY-28167', 'UNII-S1SDI2FJIY', 'CEFPROZIL [MART.]', 'SCHEMBL37024', 'BIDD:GT0833', 'CEFPROZIL E-FORM [MI]', 'CHEMBL276568', 'Cefprozil for peak identification', 'HY-B0458A', 'DTXSID10873545', 'N,N-BISBENZYLIDENEBENZIDINE', 'WDLWHQDACQUCJR-ZAMMOSSLSA-N', '1M698F4H4E', 'HMS3715P22', 'CEFPROZIL ANHYDROUS, (E)-', 'AKOS015895989', 'CCG-221280', 'DB01150', '(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, (6R-(6alpha,7beta(R*)))-', 'AS-14301', 'DISCONTINUED. Please see C243933.', 'CS-0013517', 'NS00011560', 'C06888', 'C16732', 'D07651', 'AB01274812-01', 'AB01274812_02', 'EN300-19766374', 'Cefprozil, mix of Z (92%), and E (7%) isomers', 'Q3231623', '(6R,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R,7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-AMINO-2-(P-HYDROXYPHENYL)ACETAMIDO)-8-OXO-3-PROPENYL-5-THIA-1-AZABICYCLO(4.2.0)OCT-2(E)-ENE-2-CARBOXYLIC ACID', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-8-OXO-3-(1E)-1-PROPENYL-,(6R,7R)-', 'Cefprozil monohydrate', '121123-17-9', 'Cefprozil hydrate', 'Cefprozil, (E)-', 'Cefprozil (monohydrate)', '111900-24-4', 'UNII-3ADV90MJVU', '3ADV90MJVU', '(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate', 'DTXSID3046085', 'UNII-4W0459ZA4V', 'Cefprozil (USP)', 'NCGC00159513-02', 'CFPZ', '(E)-cefprozil hydrate', 'CEFPROZIL, E-ISOMER', 'SCHEMBL718721', 'BMY-28100-03-800', 'CEFPROZIL, (E)-ISOMER', 'SCHEMBL1230160', 'DTXCID1026085', 'ALYUMNAHLSSTOU-CIRGZYLNSA-N', 'Cefprozil (E)-Isomer (50 mg)', 'Cefprozil [USAN:USP:INN:BAN]', '4W0459ZA4V', 'HY-B0458', 'Tox21_111731', 's2544', 'AKOS015895264', 'AKOS040733092', 'KS-1039', 'NSC 759099', '(6R,7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate', '(6R,7R)-7-((R)-2-Amino-2-(p-hydroxyphenyl)acetamido)-8-oxo-3-propenyl-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, monohydrate, (6R-(6alpha,7beta(R*)))-', '5-Thia-1-azabicyclo(4.2.0)oct-2-oxo-2-carboxylic acid, 7-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, monohydrate, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-oxo-2-carboxylic acid, 7-((amino(4-hydroxyphenyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, monohydrate, (6R-(6alpha,7beta(R*))-)-', '1ST157166', 'CAS-121123-17-9', 'C71745', 'D00261', 'J-004449', 'Q27256965', '(6R,7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-((E)-prop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-2-AMINO-2-(4-HYDROXYPHENYL)ACETYL)AMINO)-8-OXO-3-(1E)-1-PROPEN-1-YL-, HYDRATE (1:1), (6R,7R)-', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINO(4-HYDROXYPHENYL)ACETYL)AMINO)-8-OXO-3-(1-PROPENYL)-, MONOHYDRATE, (6R-(3(E),6.ALPHA.,7.BETA.(R*)))-', 'cefprozil', 'Cefprozil (monohydrate)', '121123-17-9']	389.104542	0.1895800000000015	both	mcedrug	pluskal_fda_drugs_5005_M10_id
OUYCCCASQSFEME-QMMMGPOBSA-N	OUYCCCASQSFEME	NC(Cc1ccc(O)cc1)C(=O)O	N[C@@H](Cc1ccc(O)cc1)C(=O)O	L-tyrosine	['L-tyrosine', 'tyrosine', '60-18-4', '(S)-Tyrosine', 'p-Tyrosine', 'L-p-Tyrosine', 'H-Tyr-OH', '(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid', '4-Hydroxy-L-phenylalanine', 'Tyrosine, L-', 'Tyrosinum [Latin]', 'Tyrosine (VAN)', 'Tirosina [Spanish]', 'L-(-)-Tyrosine', '(-)-alpha-Amino-p-hydroxyhydrocinnamic acid', 'L-Phenylalanine, 4-hydroxy-', 'beta-(p-Hydroxyphenyl)alanine', 'Tyrosine [USAN:INN]', 'FEMA No. 3736', '(S)-alpha-Amino-4-hydroxybenzenepropanoic acid', 'L-2-Amino-3-p-hydroxyphenylpropanoic acid', '3-(4-Hydroxyphenyl)-L-alanine', '(S)-3-(p-Hydroxyphenyl)alanine', '(S)-(-)-Tyrosine', 'HSDB 2003', 'alpha-Amino-beta-(4-hydroxyphenyl)propionic acid', 'AI3-09055', 'tirosina', 'Propanoic acid, 2-amino-3-(4-hydroxyphenyl)-, (S)-', 'NSC 82624', 'alpha-Amino-p-hydroxyhydrocinnamic acid, (-)-', 'L-Tyr', '(S)-2-Amino-3-(4-hydroxyphenyl)propanoic acid', '(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid', 'L-Tyrosine, monomer', 'alpha-Amino-4-hydroxybenzenepropanoic acid, (S)-', '2-Amino-3-(4-hydroxyphenyl)propanoic acid, (S)-', 'Benzenepropanoic acid, alpha-amino-4-hydroxy-, (S)-', 'tyr', 'MFCD00002606', 'DTXSID1023730', 'CHEBI:17895', '(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid', 'NSC-82624', '42HK56048U', 'NCGC00159350-02', 'Tyrosinum', '(-)-.alpha.-Amino-p-hydroxyhydrocinnamic acid', 'DTXCID603730', '25619-78-7', 'L-Tyrosin', 'CAS-60-18-4', 'L-Tyrosine (9CI)', '4ts1', 'Tyrosine (USP/INN)', 'EINECS 200-460-4', '-tyrosine', 'plovamer-acetate', 'Benzenepropanoate', 'UNII-42HK56048U', '2csm', '(L)-Tyrosine', '(-) tyrosine', 'H-Tyr', 'L-Tyrosine,(S)', 'Tyrosine (L-Tyrosine)', 'L-Tyrosine (JP17)', 'TYROSINE [HSDB]', 'TYROSINE [INCI]', 'TYROSINE [USAN]', 'TYROSINE [INN]', 'TYROSINE [II]', 'TYROSINE [MI]', 'L-TYR-OH', 'TYROSINE [VANDF]', 'Tyrosine, L- (8CI)', '.alpha.-Amino-.beta.-(4-hydroxyphenyl)propionic acid', 'L-TYROSINE [FCC]', 'L-TYROSINE [JAN]', 'Melanin synthesized from Tyr substrate catalyzed by tyrosinase for 6 hrs', 'TYROSINE [MART.]', 'bmse000051', 'CHEMBL925', 'L-TYROSINE [FHFI]', 'TYROSINE [WHO-DD]', 'SCHEMBL1581', 'L-[U-14C]Tyr', 'L-Phenylalanine-4-hydroxy-', 'L-Tyrosine non-animal source', 'L-TYROSINE [USP-RS]', 'Levodopa impurity, l-tyrosine-', 'TYROSINE [ORANGE BOOK]', 'GTPL4791', 'L-Tyrosine, >=97%, FG', 'TYROSINE [EP MONOGRAPH]', 'DD69927C-C6A8-4BC6-8E9A-0AB423B176E7', 'TYROSINE [USP MONOGRAPH]', 'BDBM18129', 'HY-N0473', 'L-Tyrosine, Vetec(TM), 98.5%', 'Tox21_111594', '(-)-a-Amino-p-hydroxyhydrocinnamate', 's4608', 'AKOS010400205', 'IS_4-HYDROXYPHENYL-D4-ALANINE', 'Tox21_111594_1', '(S)-a-Amino-4-hydroxybenzenepropanoate', 'AM82304', 'CS-8013', 'DB00135', '(-)-alpha-Amino-p-hydroxyhydrocinnamate', '(-)-a-Amino-p-hydroxyhydrocinnamic acid', '(S)-3-(4-HYDROXYPHENYL)ALANINE', '(S)-a-amino-4-hydroxy-Benzenepropanoate', 'NCGC00159350-03', 'NCGC00344525-01', 'AC-11295', 'AS-11772', 'BP-13285', 'LEVODOPA IMPURITY B [EP IMPURITY]', '(S)-alpha-Amino-4-hydroxybenzenepropanoate', 'DIETHYL1,3,5-BENZENETRICARBOXYLATE', 'L-Tyrosine, BioUltra, >=99.0% (NT)', '(S)-2-Amino-3-(p-hydroxyphenyl)propionate', '(S)-a-Amino-4-hydroxybenzenepropanoic acid', 'L-Tyrosine, Free Base - CAS 60-18-4', '(S)-a-amino-4-hydroxy-Benzenepropanoic acid', '(S)-alpha-amino-4-hydroxy-Benzenepropanoate', 'L-Tyrosine, reagent grade, >=98% (HPLC)', 'L-Tyrosine, SAJ special grade, >=99.0%', 'NS00001880', 'T0550', 'EN300-52629', 'C00082', 'D00022', 'D70837', 'L-Tyrosine, Vetec(TM) reagent grade, >=98%', 'M02963', '(2S)-2-amino-3-(4-hydroxyphenyl)propanoicacid', '(S)-alpha-amino-4-hydroxy-Benzenepropanoic acid', 'L-Tyrosine, Cell Culture Reagent (H-L-Tyr-OH)', '(S)-.alpha.-Amino-4-hydroxybenzenepropanoic acid', '2-Amino-3-(4-hydroxyphenyl)propanoic acid-(S)-', 'A832631', 'N-ACETYLTYROSINE IMPURITY A [EP IMPURITY]', 'Q188017', 'J-521656', 'Propanoic acid, 2-amino-3-(4-hydroxyphenyl)-(S)-', 'LEVODOPA IMPURITY, L-TYROSINE- [USP IMPURITY]', 'Q27115106', 'Benzenepropanoic acid, .alpha.-amino-4-hydroxy-, (S)-', 'F8889-8713', 'L-Tyrosine, certified reference material, TraceCERT(R)', 'Tyrosine, European Pharmacopoeia (EP) Reference Standard', 'Z756440046', 'L-Tyrosine, United States Pharmacopeia (USP) Reference Standard', '2-amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoate', '2-amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoic acid', 'Benzeneethanaminium,a-carboxy-4-hydroxy-N,N,N-trimethyl-,inner salt,(as)-', '1189756-47-5', 'L-Tyrosine, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, >=99.0%', 'L-tyrosine', 'L-Tyrosine', '60-18-4']	181.073893	-0.17052	positive	mcedrug	pluskal_fda_drugs_5005_M10_id
YSIITVVESCNIPR-UHFFFAOYSA-N	YSIITVVESCNIPR	COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC	COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC	troxipide	['troxipide', '30751-05-4', 'Aplace', '3,4,5-Trimethoxy-N-(3-piperidyl)benzamide', 'Benzamide, 3,4,5-trimethoxy-N-3-piperidinyl-', 'KU-54', '3,4,5-trimethoxy-n-piperidin-3-ylbenzamide', '3,4,5-trimethoxy-N-(piperidin-3-yl)benzamide', 'W6QJX1Q00Z', 'DTXSID2023725', 'NCGC00183029-01', 'Troxipidum [Latin]', 'DTXCID303725', 'Troxipida [Spanish]', 'Troxipidum', 'Troxipida', 'Troxipide [INN:JAN]', 'SMR000466385', 'CAS-30751-05-4', '3-(3,4,5-Trimethoxybenzamido)piperidine', 'UNII-W6QJX1Q00Z', 'BRN 0493078', 'Troxipide,(S)', 'Aplace (TN)', 'TROXIPIDE [INN]', 'TROXIPIDE [JAN]', 'TROXIPIDE [MI]', 'Troxipide (JP17/INN)', 'TROXIPIDE [MART.]', 'TROXIPIDE [WHO-DD]', '(+-)-3,4,5-Trimethoxy-N-3-piperidylbenzamide', 'Benzamide, N-(3-piperidyl)-3,4,5-trimethoxy-', '5-22-08-00030 (Beilstein Handbook Reference)', 'MLS000759522', 'MLS001424037', 'SCHEMBL400623', 'AMY597', 'KU54', 'CHEMBL1566956', 'SCHEMBL23045919', 'CHEBI:32271', 'HMS2051A06', 'HMS3393A06', 'HMS3652M18', 'HMS3715B22', 'BCP05229', 'HY-B0758', 'Tox21_113383', 'MFCD00866876', 's4128', 'AKOS000152736', 'AKOS022185033', 'Tox21_113383_1', 'AC-4719', 'BCP9000020', 'CCG-100839', 'CCG-221210', 'CS-5208', 'DB13419', 'NC00089', 'NCGC00183029-02', 'AS-12264', 'BT166208', 'FT-0630556', 'FT-0658522', 'NS00127030', 'SW197469-2', 'T2909', 'D01306', 'F15012', 'AB00639980-04', 'AB00639980_07', 'EN300-6492996', '3,4,5-tris(methyloxy)-N-piperidin-3-ylbenzamide', 'A820606', 'J-018108', 'Q-100918', 'Q4381806', 'Troxipide 3,4,5-Trimethoxy-N-(3-piperidyl)benzamide', '(+/-)-3,4,5-TRIMETHOXY-N-3-PIPERIDYLBENZAMIDE', 'Z285140914', 'troxipide', 'Troxipide', '30751-05-4']	294.157957	-0.2477399999999987	positive	mcedrug	pluskal_fda_drugs_5005_M10_id
AXRYRYVKAWYZBR-GASGPIRDSA-N	AXRYRYVKAWYZBR	COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C	COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	Atazanavir	"['Atazanavir', '198904-31-3', 'Latazanavir', 'Zrivada', 'Reyataz', 'BMS-232632', 'atazanavirum', 'CGP 73547', 'CGP-73547', 'HSDB 7339', 'UNII-QZU4H47A3S', 'ATV', 'QZU4H47A3S', 'Atazanavir (INN)', 'BMS 232632', 'DTXSID9048691', 'CHEBI:37924', 'Reyataz (TN)', 'CHEMBL1163', 'methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'DTXCID5028617', 'NCGC00182552-01', 'ATAZANAVIR [INN]', 'Atazanavir [INN:BAN]', '1,14-Dimethyl (3S,8S,9S,12S)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate', '2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-', '2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*))-', 'DR7', ""methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate"", 'methyl N-[1-[2-[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'Atazanavir Base', 'DIMETHYL (3S,8S,9S,12S)-9-BENZYL-3,12,DI-TERT-BUTYL-8-HYDROXY-4,11-DIOXO-6-(P-2-PYRIDYLBENZYL)-2,5,6,10,13-PENTAAZATETRADECANEDIOATE', 'dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate', 'methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate', 'methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate', 'CAS-198904-31-3', '2aqu', 'Reyataz(TM) (*1:1 sulfate*)', '(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER', 'dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-(4-(2-pyridyl)benzyl)-2,5,6,10,13-pentaazatetradecanedioate', 'ATAZANAVIR [MI]', '3,4-Dinitrobenzylalcohol', 'ATAZANAVIR [HSDB]', 'ATAZANAVIR [VANDF]', 'ATV & AAG', 'ATV & HSA', 'ATAZANAVIR [WHO-DD]', 'SCHEMBL41696', 'ATAZANAVIR,BISULFATESALT', 'Atazanavir, >=98% (HPLC)', 'BDBM13934', 'GTPL11138', 'J05AE08', 'AXRYRYVKAWYZBR-GASGPIRDSA-N', 'HMS2089P22', 'AMY31160', 'Tox21_113081', 'MFCD08435966', 'Atazanavir & alpha1-acid glycoprotein', 'AKOS025396423', 'Tox21_113081_1', 'CCG-270390', 'CS-0945', 'DB01072', 'NCGC00182552-02', 'NCGC00182552-03', 'NCGC00182552-14', '(2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide', '3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-2,5,6,10,13-pentaazatetradecanedioic acid dimethyl ester', 'BS-16315', 'HY-17367', 'methyl ((5S,8S,9S,14S)-8-benzyl-5-(tert-butyl)-9-hydroxy-15,15-dimethyl-3,6,13-trioxo-11-(4-(pyridin-2-yl)benzyl)-2-oxa-4,7,11,12-tetraazahexadecan-14-yl)carbamate', 'NS00000470', 'S4662', 'A25022', 'D07471', 'AB01274792-01', 'AB01274792-02', 'AB01274792-03', 'AB01274792_04', 'EN300-20600002', 'Q423467', 'SR-01000930924', 'J-519602', 'SR-01000930924-2', 'Z1258932192', '6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER', '(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5,', '2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-', '2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID, 3-12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-((-4-(2-PYRIDINYL)PHENYL)METHYL)-, DIMETHYL ESTER, (3S,8S,9S,12S)-', 'Atazanavir;(2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide', 'methyl [(1S,4S,5S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,7,8,11-tetraazatetradec-1-yl]carbamate (non-preferred name)', 'methyl N-[(1S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenyl-butan-2-yl]carbamoyl]-2,2-dimethyl-propyl]carbamate', ""methyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-4-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethyl-N''-{[4-(pyridin-2-yl)phenyl]methyl}butanehydrazido]-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate"", 'Methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]ami', 'Atazanavir (sulfate)', '229975-97-7', 'Atazanavir', 'Atazanavir (sulfate)', '229975-97-7']"	704.389748	3.7221600000000015	both	mcedrug	pluskal_fda_drugs_5005_M10_id
JZQKKSLKJUAGIC-UHFFFAOYSA-N	JZQKKSLKJUAGIC	CC(C)NCC(O)COc1c2cc[nH]c2ccc1	CC(C)NCC(O)COc1c2cc[nH]c2ccc1	pindolol	['pindolol', '13523-86-9', 'Visken', 'Betapindol', 'Prinodolol', 'Carvisken', 'Durapindol', 'Pinbetol', 'Calvisken', 'Decreten', 'Pectobloc', 'Pynastin', 'Blocklin L', 'Glauco-visken', 'LB-46', 'Pindololum', 'Blocklin-L', 'DL-Pindolol', 'Glauco-Viskin', 'Blockin L', '(+-)-Pindolol', '(rs)-pindolol', 'LB 46', 'Apo-pindol', '4-(2-Hydroxy-3-isopropylaminopropoxy)-indole', 'Pindololum [INN-Latin]', '1-(1H-Indol-4-yloxy)-3-[(1-methylethyl)amino]-2-propanol', '1-(Indol-4-yloxy)-3-(isopropylamino)-2-propanol', 'CCRIS 9215', '1-((1-Methylethyl)amino)-3-(4-indolyloxy)-2-propanol', '1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol', 'HSDB 6539', 'Dl-lb-46', 'UNII-BJ4HF6IU1D', 'BJ4HF6IU1D', '1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol', 'EINECS 236-867-9', 'EINECS 244-623-8', '4-(3-(Isopropylamino)-2-hydroxypropoxy)indole', 'NSC-757276', '1-(1H-Indol-4-yloxy)-3-((1-methylethyl)amino)-2-propanol', 'BRN 1536506', 'CHEBI:8214', '2-Propanol, 1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]-', 'DTXSID8023476', '2-Propanol, 1-(1H-indol-4-yloxy)-3-((1-methylethyl)amino)-', '2-Propanol, 1-(4-indolyloxy)-3-(isopropylamino)-', '(+/-)-PINDOLOL', '1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)-propan-2-ol', 'DTXCID603476', '1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol', 'Prindolol', '2-Propanol, 1-(1H-indol-4-yloxy)-3-(1-methylethyl)amino-', 'VISKAZIDE COMPONENT PINDOLOL', '5-21-03-00017 (Beilstein Handbook Reference)', 'Pindolol [USAN:USP:INN:BAN:JAN]', 'PINDOLOL COMPONENT OF VISKAZIDE', 'NSC 757276', 'NCGC00015786-11', '1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol', 'Pindololum (INN-Latin)', 'PINDOLOL (MART.)', 'PINDOLOL [MART.]', '(+/-)-LB-46', 'PINDOLOL (USP-RS)', 'PINDOLOL [USP-RS]', 'DL-4-[2-Hydroxy-3-(isopropylamino)propoxy]indole', '4-(2-HYDROXY-3-ISOPROPYLAMINOPROPOXY)INDOLE', 'PINDOLOL (EP MONOGRAPH)', 'PINDOLOL [EP MONOGRAPH]', 'PINDOLOL (USP MONOGRAPH)', 'PINDOLOL [USP MONOGRAPH]', 'Blocklin', 'N-(2-HYDROXY-3-(1H-INDOL-4-YLOXY)PROPYL)-N-ISOPROPYLAMINE', 'Pindolol (USAN:USP:INN:BAN:JAN)', 'Carvisken (TN)', 'SMR000059120', 'Blocklin-L (TN)', 'Visken (TN)', 'SR-01000000027', 'pindololo', '1-(1H-indol-4-yloxy)-3-((propan-2-yl)amino)propan-2-ol', 'DL-4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)INDOLE', '1-(1H-indol-4-yloxy)-3-((1-methylethyl)amino)propan-2-ol', 'DL-LB 46', 'Prestwick_397', 'CAS-13523-86-9', '1-(1H-Indol-4-yloxy)-3-(isopropylamino)-2-propanol', 'Spectrum_001109', '(-)-Pindolol; (S)-(-)-Pindolol; S-Pindolol', '(1)-1-(1H-Indol-4-yloxy)-3-(isopropylamino)propan-2-ol', 'PINDOLOL [HSDB]', 'PINDOLOL [USAN]', 'PINDOLOL [INN]', 'PINDOLOL [JAN]', 'PINDOLOL [MI]', 'PINDOLOL [VANDF]', '(.+/-.)-Pindolol', 'Prestwick0_000090', 'Prestwick1_000090', 'Prestwick2_000090', 'Prestwick3_000090', 'Spectrum2_001285', 'Spectrum3_000547', 'Spectrum4_000479', 'Spectrum5_001266', 'CHEMBL500', 'GTPL91', 'PINDOLOL [WHO-DD]', 'PINDOLOL,(-)', 'P 0778', 'P-6820', 'SCHEMBL5219', 'Lopac0_000955', 'Oprea1_770884', 'BSPBio_000020', 'BSPBio_002193', 'KBioGR_000958', 'KBioSS_001589', 'MLS000069496', 'MLS002548891', 'DivK1c_000837', 'SPECTRUM1500488', 'Pindolol (JP17/USP/INN)', 'SPBio_001289', 'SPBio_001959', 'PINDOLOL [ORANGE BOOK]', '2-Propanol, 1-(indol-4-yloxy)-3-(isopropylamino)-', 'BPBio1_000022', '1-((1H-indol-4-yl)oxy)-3-(isopropylamino)propan-2-ol', 'HMS502J19', 'KBio1_000837', 'KBio2_001589', 'KBio2_004157', 'KBio2_006725', 'KBio3_001693', 'C07AA03', 'NINDS_000837', '2-Propanol, 1-(indol-4-yloxy)-3-(isopropylamino)-, (+-)-', 'HMS1568A22', 'HMS1920H16', 'HMS2089I21', 'HMS2091P20', 'HMS2095A22', 'HMS3259I07', 'HMS3262P12', 'HMS3267K17', 'HMS3369E14', 'HMS3414J03', 'HMS3678H21', 'HMS3712A22', 'HMS3742C07', 'HMS3885N04', 'Pharmakon1600-01500488', 'HY-B0982', 'Pindolol, >=98% (TLC), powder', 'Tox21_110221', 'Tox21_500955', 'BDBM50019443', 'CCG-39223', 'MFCD00010530', 'NSC757276', 'PDSP1_000771', 'PDSP1_000772', 'PDSP2_000759', 'PDSP2_000760', 'AKOS015969756', 'Tox21_110221_1', 'CS-4473', 'DB00960', 'LP00955', 'NC00467', 'SB17015', 'SDCCGSBI-0050929.P005', 'IDI1_000837', 'NCGC00015786-06', 'NCGC00015786-07', 'NCGC00015786-08', 'NCGC00015786-09', 'NCGC00015786-10', 'NCGC00015786-13', 'NCGC00015786-14', 'NCGC00015786-16', 'NCGC00015786-20', 'NCGC00015786-22', 'NCGC00024925-03', 'NCGC00024925-04', 'NCGC00024925-05', 'NCGC00024925-06', 'NCGC00024925-07', 'NCGC00261640-01', 'BS-42390', 'SBI-0050929.P004', '4-(3-Isopropylamino-2-hydroxypropoxy)indole', 'AB00052072', 'EU-0100955', 'FT-0673907', 'NS00007947', 'SW196641-3', 'C07445', 'C90604', 'D00513', 'AB00052072-11', 'AB00052072_12', 'AB00052072_13', '1-(4-Indolyloxy)-3-(isopropylamino)-2-propanol', 'EN300-18518413', 'L000006', 'Q418101', 'SR-01000000027-2', 'SR-01000000027-4', 'SR-01000000027-5', 'SR-01000000027-7', '1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol', 'BRD-A97701745-001-05-3', 'BRD-A97701745-001-09-5', '1-(1H-Indol-4-yloxy)-3-(isopropylamino)-2-propanol #', 'Pindolol, European Pharmacopoeia (EP) Reference Standard', '(+/-)-4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)INDOLE', '1-(1H-Indol-4-yloxy)-3-)(1-methylethyl)amino)-2-propanol', '1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol(pindolol)', 'Pindolol, United States Pharmacopeia (USP) Reference Standard', '(2RS)-1-(1H-Indol-4-yloxy)-3-(1-methylethyl)aminopropan-2-ol', '1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol((-)-Pindolol)', 'pindolol', 'Pindolol', '13523-86-9']	248.152478	1.0147699999999995	positive	mcedrug	pluskal_fda_drugs_5005_M10_id
BHTRKEVKTKCXOH-LBSADWJPSA-N	BHTRKEVKTKCXOH	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Tauroursodeoxycholic acid	['Tauroursodeoxycholic acid', '14605-22-2', 'Tauroursodeoxycholate', 'TUDCA', 'Ursodeoxycholyltaurine', 'Taurursodiol', 'Taurolite', 'ursodoxicoltaurine', 'UR 906', 'Tauroursodesoxycholic acid', 'Ursodeoxy cholic acid', 'Taurursodiol [USAN]', '60EUX8MN5X', 'CHEMBL272427', 'CHEBI:80774', 'Ur-906', 'Taurursodiol (USAN)', 'ursodoxicoltaurine (INN)', 'URSODOXICOLTAURINE [INN]', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine', '3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid', '2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-Dihydroxy-24-Oxocholan-24-Yl]amino}ethanesulfonic Acid', 'TUDCA;UR 906;Taurolite', 'UNII-60EUX8MN5X', 'ST 24:1;O3;T', 'Ethanesulfonic acid,2-[[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine', 'TUDA', 'MFCD00065451', 'N-ursodeoxycholoyltaurine', 'Tauroursodeoxycholic Acid, Sodium Salt', 'SCHEMBL40764', 'GTPL4746', 'Tauroursodeoxycholic acid;TUDCA', 'DTXSID80932754', 'EX-A730', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid', 'HMS3885C19', 'URSODOXICOLTAURINE [WHO-DD]', 'Taurine, N-(3-alpha,7-beta-dihydroxy-5-beta-cholan-24-oyl)-,', 'BDBM50236230', 'LMST05040015', 's3654', 'Sodium tauroursodeoxycholate, >=95%', 'WHO 11388', 'AKOS040746761', 'CCG-269687', 'DB08834', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid', '2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid', 'AC-34539', 'HY-19696', 'CS-0016289', 'NS00069560', 'T1567', '3alpha,7beta-dihydroxy-5beta-cholanoyltaurine', 'D11836', 'Relyvrio (sodium phenylbutyrate + taurursodiol)', 'A808445', 'Q7688907', 'Ursodeoxycholic acid-taurin/Tauroursodeoxycholic acid', '3,7-Dihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid', '3.ALPHA.,7.BETA.-DIHYDROXY-5.BETA.-CHOLANOYLTAURINE', '2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', '2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid', 'Ethanesulfonic acid, 2-(((3-alpha,5-beta,7-beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-', '35807-85-3', 'Sodium tauroursodeoxycholate', 'Sodium Tauroursodeoxycholate (TUDC)', 'Tauroursodeoxycholate Sodium', 'Tauroursodeoxycholic acid sodium salt', 'Sodium tauroursodesoxycholate', 'Ursodeoxycholyltaurine sodium', 'Tauroursodeoxycholate (Sodium)', 'Tauroursodeoxycholate sodium salt', '6X4JLR867N', 'Tauroursodeoxycholic Acid Sodium Salt (90%)', 'Sodium taurochenodeoxycholate', 'Sodium taurochenodesoxycholate', 'Taurochenodeoxycholic acid sodium salt', 'TUDC', 'TUDCA sodium', 'P2SD3PHQ3Y', 'CHENYL TAURINE SODIUM', 'UNII-6X4JLR867N', 'NSC 681055', 'UNII-P2SD3PHQ3Y', 'TauroursodeoxycholateSodium', 'TAURURSODIOL SODIUM', 'URSODOXICOLTAURINE SODIUM', 'SCHEMBL10695686', 'Tauroursodeoxycholic acidsodium salt', 'HY-19696A', 's7896', 'AKOS016005356', 'CCG-269868', 'CS-5351', '2-(((3alpha,5beta,7alpha)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid monosodium salt', 'Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, monosodium salt', 'Ethanesulfonic acid, 2-(((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, sodium salt (1:1)', 'URSODOXICOLTAURINE SODIUM [WHO-DD]', 'C74842', 'Q27265654', '3a,7ss-Dihydroxy-5ss-cholan-24-oic acid N-(2-sulfoethyl)amide', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.BETA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, MONOSODIUM SALT', 'ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.BETA.)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-, SODIUM SALT (1:1)', 'sodium;2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate', 'Tauroursodeoxycholic acid', 'Tauroursodeoxycholate (sodium)', '35807-85-3']	499.296759	3.3973000000000013	both	mcedrug	pluskal_fda_drugs_5005_M10_id
ZKIAIYBUSXZPLP-UHFFFAOYSA-N	ZKIAIYBUSXZPLP	O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1	O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1	BREXPIPRAZOLE	['BREXPIPRAZOLE', '913611-97-9', 'OPC-34712', 'Rexulti', '7-(4-(4-(Benzo[b]thiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one', 'OPC 34712', 'Rxulti', 'UNII-2J3YBM1K8C', '2J3YBM1K8C', 'Brexpiprazole-d8', '7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one', 'C25H27N3O2S', 'DTXSID40238527', '7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one', 'MFCD27987920', '1427049-19-1', 'Brexpiprazole [USAN]', 'Brexpiprazole [USAN:INN]', 'brexpiprazol', 'brexpiprazolum', '2(1H)-Quinolinone, 7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl)butoxy]-; 7-[4-(4-(Benzo[b]thien-4-yl)-piperazin-1-yl)butoxy]-1H-quinolin-2-one; Brexpiprazole; OPC 34712', 'Rexulti (TN)', 'Brexpiprazole.2H2O', 'PS33 - Brexpiprazole', 'BREXPIPRAZOLE [MI]', 'BREXPIPRAZOLE [INN]', 'BREXPIPRAZOLE [JAN]', 'Brexpiprazole(OPC34712)', 'Brexpiprazole(OPC34712)?', 'Brexpiprazole; OPC-34712', 'BREXPIPRAZOLE [WHO-DD]', 'GTPL7672', 'SCHEMBL1037592', 'Brexpiprazole (JAN/USAN/INN)', 'CHEMBL2105760', 'SCHEMBL14772509', 'AMY6914', 'DTXCID90161018', 'N05AX16', 'CHEBI:134716', 'ZKIAIYBUSXZPLP-UHFFFAOYSA-N', 'HMS3885P12', 'BREXPIPRAZOLE [ORANGE BOOK]', 'BCP10218', 'BCP24077', 'EX-A2639', 'OPC34712', 's4639', 'AKOS025291100', 'AKOS037515802', 'CCG-269055', 'DB09128', 'SB16735', 'NCGC00378574-01', 'NCGC00378574-02', 'AC-30404', 'AS-56467', 'HY-15780', 'SY047420', 'FT-0712292', 'NS00073000', 'D10309', 'EN300-311582', 'Q2924764', 'Z2373117814', '7-[4-[4-(4-Benzothienyl)-1-piperazinyl]butoxy]quinolin-2(1H)-one', '2(1H)-Quinolinone, 7-(4-(4-benzo(b)thien-4-yl-1-piperazinyl)butoxy)-', '7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butyloxy)quinolin-2(1H)-one', '7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)-butoxy]-1H-quinolin-2-one', '7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-1H-quinolin-2-one', '7-[4-(4-Benzo[b]thiophen-4-ylpiperazin-1-yl)butoxy]-1H-quinolin-2-one', '7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one', 'BREXPIPRAZOLE', 'Brexpiprazole', '913611-97-9']	433.182398	3.924030000000003	both	mcedrug	pluskal_fda_drugs_5005_M10_id
UJVLDDZCTMKXJK-WNHSNXHDSA-N	UJVLDDZCTMKXJK	CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1	C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1	CANRENONE	"['CANRENONE', '976-71-6', 'Aldadiene', 'Phanurane', 'SC-9376', 'Spironolactone metabolite m1', 'DTXSID3045930', '78O20X9J0U', 'Canrenone (USAN)', '17-Hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic acid gamma-lactone', 'MFCD00071735', 'NSC-261713', ""(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione"", 'Luvion', 'CANRENONE [USAN]', 'NSC 261713', 'Aldadiene (VAN)', ""(1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-6',8'-diene-5,5'-dione"", ""(10R,13S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione"", 'DTXCID1025930', 'Canrenonum', 'Canrenona', 'Canrenone [USAN:INN]', 'Canrenonum [INN-Latin]', 'Canrenona [INN-Spanish]', 'CAS-976-71-6', 'SMR000539206', '11614 R. P.', 'EINECS 213-554-5', 'BRN 0046602', 'Aldadiene;SC9376;SC14266', 'UNII-78O20X9J0U', '11614 R.P', '20-Spiroxa-4,6-diene-3,21-dione', 'NCGC00095148-01', 'SC9376', 'CANRENONE [INN]', 'CANRENONE [MI]', '17alpha-(2-Carboxyethyl)-17beta-hydroxyandrosta-4,6-dien-3-one lactone', 'CANRENONE [MART.]', 'EC 213-554-5', 'CANRENONE [WHO-DD]', 'SCHEMBL19560', '5-17-11-00476 (Beilstein Handbook Reference)', 'MLS001163777', 'MLS001304014', 'MLS001304154', 'Canrenone, >=97% (HPLC)', 'CHEMBL1463345', 'CHEBI:135445', 'Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, .gamma.-lactone (17.alpha.)-', 'UJVLDDZCTMKXJK-WNHSNXHDSA-N', 'HMS2090K21', 'HMS2870D16', 'HMS3715A05', 'BCP10925', 'HY-B1438', 'Tox21_111451', '(17a)-17-Hydroxy-3-oxopregna-4', 's5273', 'AKOS005622473', 'Tox21_111451_1', '6-diene-21-carboxylic acid ?-lactone', 'AC-1323', 'CCG-220962', 'DB12221', 'SC14266', '17alpha-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone', 'Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone (17alpha)-', 'NCGC00263479-01', 'NCGC00263479-02', 'NCGC00263479-06', 'AS-13160', 'RP-11614', '6,7-Dehydro-7a-desthioacetylspironolactone', 'CS-0013142', 'NS00010904', 'D03363', 'D95826', 'EN300-123063', 'SPIRONOLACTONE IMPURITY F [EP IMPURITY]', 'AB00825212-04', 'AB00825212-06', 'SR-01000813823', 'Q5033475', 'SR-01000813823-2', '17b-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid', 'Z1546624239', 'Canrenone, European Pharmacopoeia (EP) Reference Standard', '17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid lactone', '17a-(2-Carboxyethyl)-17b-hydroxyandrosta-4,6-dien-3-one lactone', '(17?)-17-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid ?-lactone', '17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid g-lactone', ""3'-(3-Oxo-17b-hydroxyandrosta-4,6-dien-17a-yl)-propionic acid lactone"", '3-(17b-Hydroxy-3-oxoandrosta-4,6-dien-17a-yl)propionic acid g-lactone', '3-(17b-Hydroxy-3-oxoandrosta-4,6-dien-17a-yl)propionic acid lactone', '3-(3-Oxo-17b-hydroxy-4,6-androstadien-17a-yl)propionic acid g-lactone', '2R)-3,4-DIHYDRO-5H-SPIRO(ANDROST-4,6-DIENE-17,2-FURAN)-3,5-DIONE', ""3',4'-Dihydrospiro[androst-4,6-diene-17,2'(5'H)-furan]-3,5'-dione (Canrenone)"", 'Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, g-lactone,(17a)-', ""(1R,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione"", ""(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3',4',8,9,10,11,12,13,14,15,16-dodecahydro-5'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H)-dione"", 'CANRENONE', 'Canrenone', '976-71-6']"	340.203845	4.370100000000003	positive	mcedrug	pluskal_fda_drugs_5005_M10_id
ACTRVOBWPAIOHC-XIXRPRMCSA-N	ACTRVOBWPAIOHC	O=C(O)C(S)C(S)C(=O)O	O=C(O)[C@@H](S)[C@@H](S)C(=O)O	Succimer	['Succimer', '304-55-2', 'meso-2,3-Dimercaptosuccinic acid', 'Dim-sa', 'meso-Dimercaptosuccinic acid', '(2R,3S)-rel-2,3-Dimercaptosuccinic acid', 'DMSA', 'Chemet', 'Succimero', 'Succimerum', 'Butanedioic acid, 2,3-dimercapto-, (2R,3S)-rel-', 'DMS-A', 'Ro 1-7977', '(R*,S*)-2,3-Dimercaptobutanedioic acid', 'HSDB 6783', 'Succimerum [INN-Latin]', 'Succimero [INN-Spanish]', 'EINECS 206-155-2', 'UNII-DX1U2629QE', 'Butanedioic acid, 2,3-dimercapto-, (R*,S*)-', 'BRN 1725150', 'DX1U2629QE', 'Succinic acid, 2,3-dimercapto-, meso-', 'CHEBI:63623', 'meso-2,3-Dimercaptobernsteinsaeure', '(2R,3S)-2,3-disulfanylsuccinic acid', 'DTXSID1023601', 'meso-2,3-Dimercaptosuccinic acid;', 'MFCD00064799', 'SUCCIMER (II)', 'SUCCIMER [II]', 'Succimerum (INN-Latin)', '2,3-DIMERCAPTOSUCCINIC ACID, MESO-', 'Succimero (INN-Spanish)', 'SUCCIMER (MART.)', 'SUCCIMER [MART.]', '(2R,3S)-2,3-dimercaptosuccinic acid', 'Succimer [USAN:INN:BAN]', 'Dimercaptosuccinic acid;DMSA', '3-03-00-01033 (Beilstein Handbook Reference)', 'meso Dimercaptosuccinic Acid', 'Acid, meso-Dimercaptosuccinic', '(2S,3R)-2,3-bis(sulfanyl)butanedioic acid', 'Chemet (TN)', 'dimercaptosuccinic-acid', 'SUCCIMER [HSDB]', 'SUCCIMER [USAN]', 'Succimer (USAN/INN)', 'SUCCIMER [INN]', 'SUCCIMER [MI]', 'SUCCIMER [VANDF]', '(2R,3S)-rel-2,3-Dimercaptobutanedioic acid', 'SUCCIMER [WHO-DD]', 'SCHEMBL14941', 'SPECTRUM1505007', 'SUCCIMER [ORANGE BOOK]', 'Butanedioic Acid, 2,3-Dimercapto-, (R*,S*)-Isomer', 'DTXCID903601', 'CHEMBL1201073', '2,3-bis-sulfanylbutanedioic acid', 'V09CA02', 'ACTRVOBWPAIOHC-XIXRPRMCSA-N', 'meso-2,3-Dimercaptobernsteinsaure', 'HY-B1768', 'Meso 2, 3-Dimercaptosuccinic Acid', 's4692', 'AKOS015892684', 'AC-1366', 'CCG-214189', 'DB00566', 'DS-7410', '(2R,3S)-2,3-disulfanylbutanedioic acid', 'DMSA (Meso-2,3-dimercaptosuccinic acid)', 'meso-2,3-Dimercaptosuccinic acid, ~98%', 'CS-0013797', 'D1722', 'C07598', 'D00572', 'EN300-1720731', 'A820382', 'Q423814', 'Q-201748', 'BRD-K88701661-001-01-1', 'Z1255431202', 'Succimer', 'Succimer', '304-55-2']	181.970751	-0.2476000000000001	missing	mcedrug	pluskal_fda_drugs_5005_M11_id
AWDRATDZQPNJFN-VAYUFCLWSA-N	AWDRATDZQPNJFN	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	TAURODEOXYCHOLIC ACID	['TAURODEOXYCHOLIC ACID', 'Taurodeoxycholate', 'Deoxycholyltaurine', 'Tudcabil', 'Taurodesoxycholic acid', '516-50-7', 'TAURODEOXYCHLOIC ACID', 'CHEBI:9410', 'CHEMBL412272', 'HY209', 'HY-209', 'SODIUM TAURODEOXYCHOLATE', '2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid', 'J339.140J', 'Sodium taurodeoxylate', 'N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-taurine', 'Taurodeoxycholic acid sodium salt', 'Deoxytaurocholic acid', 'TDCA', '20668G0RPI', 'Deoxy Cholate', 'Deoxytaurocholate', 'Taurodesoxycholate', 'Taurodesoxycholsaure', '2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', 'Spectrum5_002017', 'Deoxycholyltaurine; Deoxytaurocholic acid; TDCA;Tudcabil', 'SCHEMBL27304', 'Taurodeoxycholic acid [WHO-DD]', 'DTXSID00873418', 'HY-B1899', 'BDBM50375592', 'LMST05040013', 'MS-29280', 'CS-0013959', 'N-(3a,12a-dihydroxy-5b-cholan-24-oyl)-Taurine', 'Q7688896', 'W-204225', 'BRD-K33572481-001-01-0', '3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANIC ACID-24-TAURINE', 'TAURINE, N-(3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OYL)-', '2-(((3.ALPHA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID', '6SB', 'Sodium taurodeoxycholate hydrate', '207737-97-1', 'Taurodeoxycholic acid sodium salt hydrate', 'taurodeoxycholic acid sodium salt monohydrate', 'Taurodeoxycholic acid (sodium hydrate)', 'MFCD00149238', 'sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;hydrate', 'Sodium 2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate xhydrate', '2-([3alpha,12alpha-Dihydroxy-24-oxo-5beta-cholan-24-yl]amino)ethanesulfonic acid', 'HY-B1899A', 'CHEBI:229585', 'AKOS030491315', 'SODIUM HYDRATE TAURODEOXYCHOLATE', 'AS-80686', 'CS-0014405', 'NS00073955', 'F20490', 'G60919', 'Sodium taurodeoxycholate hydrate, >=95% (TLC)', 'Sodium taurodeoxycholate hydrate, BioXtra, >=97% (TLC)', '2-[[(3,5,12)-3,12-Dihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic acid sodium salt hydrate', 'Sodium 2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate hydrate', '110026-03-4', 'TAURODEOXYCHOLIC ACID', 'Taurodeoxycholic acid (sodium hydrate)', '110026-03-4']	499.296759	3.3973000000000013	both	mcedrug	pluskal_fda_drugs_5005_M11_id
PYGWGZALEOIKDF-UHFFFAOYSA-N	PYGWGZALEOIKDF	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br	Etravirine	['Etravirine', '269055-15-4', 'Intelence', 'TMC125', 'TMC-125', 'Etravirine (TMC125)', 'TMC 125', 'R165335', 'R-165335', '4-((6-Amino-5-bromo-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile', 'TMC125 cpd', '4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE', 'UNII-0C50HW4FO1', 'Etravirine-d8', '0C50HW4FO1', 'CHEBI:63589', 'R 165335', '4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile', 'CHEMBL308954', 'DTXSID30181412', '4-((6-amino-5-bromo-2-((4-cyanophenyl)amino)-4-pyrimidinyl)oxy)-3,5-dimethyl-benzonitrile', '4-(6-Amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile', 'Benzonitrile, 4-((6-amino-5-bromo-2-((4-cyanophenyl)amino)-4-pyrimidinyl)oxy)-3,5-dimethyl-', 'ETRAVIRINE (MART.)', 'ETRAVIRINE [MART.]', 'Benzonitrile, 4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-', 'Benzonitrile,4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-', '65B', 'Intelence(TM)', 'DAPY deriv', '4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile', 'Intelence (TN)', 'Diaminopyrimidine deriv', 'etravirinum', 'Etravirina', 'Etravirine (JAN/USAN/INN)', '4-[[6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]-4-PYRIMIDINYL]OXY]-3,5-DIMETHYLBENZONITRILE', '4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-benzonitrile', 'Etravirine [USAN:INN:BAN:JAN]', 'Etravirine [INN]', 'Etravirine- Bio-X', 'Etravine; Etravirine', 'MFCD09837879', 'R165335-TMC125', '3m8p', 'ETRAVIRINE [MI]', 'TMC-125/R-165335', 'ETRAVIRINE [JAN]', 'ETRAVIRINE [USAN]', 'ETRAVIRINE [VANDF]', 'ETRAVIRINE [WHO-DD]', 'SCHEMBL52691', 'ETRAVIRINE [EMA EPAR]', 'ETRAVIRINE [ORANGE BOOK]', 'GTPL12675', 'DTXCID40103903', 'J05AG04', 'PYGWGZALEOIKDF-UHFFFAOYSA-N', 'HMS3651P20', 'BCP03562', 'EX-A4282', 'BDBM50103642', 's3080', '4-({6-amino-5-bromo-2-[(4-', 'AKOS015896355', 'AC-8503', 'BCP9000006', 'CCG-269074', 'CS-0435', 'DB06414', 'HE-0088', 'PB32778', '4-[[4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenyloxy)-2-pyrimidinyl]amino]benzonitrile', '4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile', 'NCGC00345885-02', 'NCGC00345885-04', 'BA164437', 'HY-90005', 'SY097013', 'BCP0726000193', 'AM20080899', 'cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-', 'FT-0658058', 'FT-0668442', 'FT-0668443', 'NS00008301', 'SW219570-1', 'A26965', 'D04112', 'AB01566873_01', 'A818671', 'EN300-23542752', 'Q414762', 'SR-01000944895', 'J-513179', 'SR-01000944895-1', '4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin-4-ylamino)-3,5-dimethylbenzonitrile', '4-[[4-amino 5-bromo-6-(4-cyano-2,6-dimethylphenyloxy)-2-pyrimidinyl]amino]benzonitrile', '4-[[4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenyloxy)-2-pyrimidinyl]-amino]benzonitrile', '4-[[6-amino-5-bromo-2-(4-cyanoanilino)-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile', '4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3, 5-dimethylbenzonitrile', '4-[6-amino-5-bromo-2-(4-cyano-phenylamino)-pyrimidin-4-yloxy]-3,5-dimethyl-benzonitrile', '4-((6-amino-5-bromo-2-((4-cyanophenyl) amino) pyrimidin-4-yl) oxy)-3, 5-dimethylbenzonitrile', '4-[[6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl -benzonitrile', '4-[6-azanyl-5-bromanyl-2-[(4-cyanophenyl)amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzenecarbonitrile', 'Etravirine', 'Etravirine', '269055-15-4']	434.049071	2.43191	both	mcedrug	pluskal_fda_drugs_5005_M11_id
WNMJYKCGWZFFKR-UHFFFAOYSA-N	WNMJYKCGWZFFKR	COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1	COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1	alfuzosin	['alfuzosin', '81403-80-7', 'Alfuzosina', 'Alfuzosine', 'Alfuzosinum', 'Xatral', 'Alfuzosinum [Latin]', 'SL 77499', 'ALFLUZOCIN', 'ALFLUZOSIN', 'HSDB 7290', 'SL 77-499', 'Alfuzosin (INN)', 'NSC-760065', 'UNII-90347YTW5F', 'CHEBI:51141', '90347YTW5F', 'N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furancarboxamide', 'N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide', 'CHEMBL709', 'alphuzosine', 'DTXSID6048549', 'Alfuzosinum (Latin)', '2-Furancarboxamide,N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-', 'N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide', 'NSC 760065', 'Alfuzosine [French]', 'Alfusosine', 'ALFUZOSIN [INN]', 'Alfuzosina [Spanish]', 'SL-7749910', 'Alfuzosin [INN:BAN]', 'alfusozine', 'N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furancarboxamide', 'N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboxamide', '(+/-)-N-(3-((4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)(METHYL)AMINO)PROPYL)TETRAHYDROFURAN-2-CARBOXAMIDE', '2-FURANCARBOXAMIDE, (+/-)-N-(3-((4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)METHYLAMINO)PROPYL)TETRAHYDRO-', 'n-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino)propyl)tetrahydrofuran-2-carboxamide', 'SMR000466340', 'Xatral (TN)', 'N-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)', 'SR-01000759345', 'Alfuzosin- Bio-X', 'N-(3-((4-amino-6,7-dimethoxy-quinazolin-2-yl)- methyl-amino)propyl) tetrahydrofuran- 2-carboxamide', 'N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)- methyl-amino]propyl] tetrahydrofuran- 2-carboxamide', 'ALFUZOSIN [MI]', 'ALFUZOSIN [HSDB]', '1100050-87-0', 'Prestwick0_000322', 'Prestwick1_000322', 'Prestwick2_000322', 'Prestwick3_000322', 'Spectrum2_000505', 'Spectrum3_001063', 'Spectrum4_001208', 'Spectrum5_000817', 'ALFUZOSIN [VANDF]', 'ALFUZOSIN [WHO-DD]', 'SCHEMBL34477', 'BSPBio_000323', 'BSPBio_002646', 'KBioGR_001616', 'MLS000759449', 'MLS001424027', 'MLS006011887', 'SPECTRUM1505263', 'SPBio_000429', 'SPBio_002244', 'BPBio1_000357', 'GTPL7109', 'DTXCID6028105', 'KBio3_001866', 'G04CA01', 'HMS1922P11', 'HMS2051I10', 'HMS2093O06', 'HMS2235O22', 'HMS3369K03', 'HMS3393I10', 'HMS3749I05', 'HMS3886O22', 'Pharmakon1600-01505263', 'HY-B0192', 'BDBM50033110', 'CCG-39585', 'MFCD00865792', 'NSC760065', 's5766', 'AKOS005574697', 'CCG-100859', 'DB00346', 'NC00109', 'SDCCGSBI-0206735.P002', 'N1-(4-amino-6,7-dimethoxyquinazol-2-yl)-N1-methyl-N2-(tetrahydrofuroyl-2)-propylenediamine', 'NCGC00095152-01', 'NCGC00095152-02', 'NCGC00095152-03', 'NCGC00095152-04', 'NCGC00095152-05', 'NCGC00095152-07', 'NCGC00095152-19', '2-Furancarboxamide, N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-', 'BA164145', 'MS-26479', 'SBI-0206735.P001', 'AB00514667', 'FT-0630891', 'NS00000621', 'D07124', 'F84998', 'AB00514667-07', 'AB00514667-09', 'AB00514667-10', 'AB00514667_11', 'AB00514667_12', '(methyl)amino)propyl)tetrahydrofuran-2-carboxamide', 'A840122', 'EN300-19766666', 'L001317', 'Q2736873', 'SR-01000759345-4', 'BRD-A09056319-001-02-2', 'BRD-A09056319-001-05-5', 'BRD-A09056319-003-03-6', '(+-)-N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide', '(+/-)-N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furamide', 'N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide;Alfuzosin', 'N-{3-[(4-imino-6,7-dimethoxy-3,4-dihydroquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboximidic acid', 'Alfuzosin Hydrochloride', '81403-68-1', 'Alfuzosin HCl', 'Uroxatral', 'Urion', 'Alfoten', 'Alfuzosin (hydrochloride)', 'SL 77 499-10', 'SL 77499-10', 'UNII-75046A1XTN', 'DTXSID3045514', '75046A1XTN', 'ALFUZOSINHYDROCHLORIDE', 'N-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino)propyl)tetrahydrofuran-2-carboxamide hydrochloride', 'DTXCID1025514', 'CHEBI:32286', 'SL-77499-10', 'SL-77-499-10', 'SL77.0499-10', 'Alfuzosin hydrochloride (Uroxatral)', 'Alfuzosin hydrochloride [USAN:USP]', 'MFCD00879135', '(+-)-N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide monohydrochloride', '81403-68-1 (Alfuzosin HCl), 81403-80-7(Alfuzosin).', 'Alfetim', 'Alfuzosin hydrochloride [USAN]', 'Alfuzosin hydrochloride (USAN:USP)', 'Xatral Retard', 'ALFUZOSIN HYDROCHLORIDE (MART.)', 'ALFUZOSIN HYDROCHLORIDE [MART.]', 'Xatral OD', 'Xatral SR', 'Xatral XL', 'ALFUZOSIN HYDROCHLORIDE (USP-RS)', 'ALFUZOSIN HYDROCHLORIDE [USP-RS]', 'Uroxatral (TN)', '(+/-)-N-(3-((4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)METHYLAMINO)PROPYL)TETRAHYDRO-2-FURAMIDE MONOHYDROCHLORIDE', '2-FURANCARBOXAMIDE, (+/-)-N-(3-((4-AMINO-6,7-DIMETHOXY-2-QUINAZOLINYL)METHYLAMINO)PROPYL)TETRAHYDRO-, MONOHYDROCHLORIDE', 'N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furancarboxamide, monohydrochloride', 'ALFUZOSIN HYDROCHLORIDE (EP MONOGRAPH)', 'ALFUZOSIN HYDROCHLORIDE [EP MONOGRAPH]', 'ALFUZOSIN HYDROCHLORIDE (USP MONOGRAPH)', 'ALFUZOSIN HYDROCHLORIDE [USP MONOGRAPH]', 'Alfuzosin hydrochloride, (2RS)-N-[3-[(4-Amino-6,7-dimethoxyquinazolin-2-yl)methylamino]propyl]tetrahydrofuran-2-carboxamide hydrochloride, SL 77-499-10, SL 77499-10, Urion, Uroxatral, Xatral, Alfoten', 'N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furancarboxamide hydrochloride', 'n-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furancarboxamide hydrochloride', 'Alfuzosin hydrochloride (JAN/USAN)', 'Uroxatral hydrochloride', 'SL-77499', 'Alfuzosin hydrochloride;', '-carboxamide hydrochloride', 'NCGC00016946-01', 'CAS-81403-68-1', 'SL-77.0499-10', 'Alfuzosin Hydrochloride,(S)', 'CHEMBL1723', 'SCHEMBL179910', 'Alfuzosin for peak identification', 'HY-B0192A', 'Alfuzosin for system suitability A', 'BCPP000417', 'HMS1569A05', 'ALFUZOSIN HYDROCHLORIDE [MI]', 'Tox21_110701', 'Tox21_500224', 'ALFUZOSIN HYDROCHLORIDE [JAN]', 's1409', '(methyl)amino)propyl)tetrahydrofuran-2', 'AKOS015966770', 'Alfuzosin Hydrochlorideextended release', 'Tox21_110701_1', 'AC-1116', 'BCP9000271', 'CCG-213373', 'LP00224', 'ALFUZOSIN HYDROCHLORIDE [WHO-DD]', 'NCGC00095152-09', 'NCGC00260909-01', '2-Furancarboxamide, N-(3-((4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-, monohydrochloride (+-)-', 'AS-14240', 'N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide;hydrochloride', 'ALFUZOSIN HYDROCHLORIDE [ORANGE BOOK]', 'SW196913-4', 'D01692', 'T71347', 'Alfuzosin hydrochloride, >=98% (HPLC), solid', 'A840121', 'SR-01000759345-5', 'Q27114856', 'Alfuzosin hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Alfuzosin hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Alfuzosin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Alfuzosin for system suitability A, European Pharmacopoeia (EP) Reference Standard', 'Alfuzosin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Alfuzosin hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '(+/-)-N-(3-((4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino)propyl)tetrahydrofuran-2-carboxamide Monohydrochloride', '4-Amino-6,7-dimethoxy-2-[methyl[3-[(tetrahydro-2-furoyl)amino]propyl]amino]quinazoline Hydrochloride', 'N-(3-((4-Amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino)-propyl)tetrahydrofuran-2-carboxamide hydrochloride', 'N-[3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)(methyl)amino]propyl]tetrahydro-2-furancarboxamide Hydrochloride', 'alfuzosin', 'Alfuzosin (hydrochloride)', '81403-68-1']	389.206304	-0.7637599999999962	both	mcedrug	pluskal_fda_drugs_5005_M11_id
IMONTRJLAWHYGT-ZCPXKWAGSA-N	IMONTRJLAWHYGT	C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C	C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	Norethindrone acetate	['Norethindrone acetate', 'Norethisterone acetate', '19-Norethindrone acetate', '51-98-9', 'Norlutin acetate', 'Orlutate', 'Norethisteron acetate', 'ENTA', 'Aygestin', 'Norlutate', 'Primolut-Nor', '19-Norethisterone acetate', 'Gestakadin', 'Milligynon', 'Miniphase', 'Progylut', 'Milli-Anovlar', 'Norethysterone acetate', 'Norlutin A', 'Norlutine acetate', 'Norethindrone 17-acetate', '19-Norethynyltestosterone acetate', 'Norethynyltestosterone acetate', 'Norethynyltestosterone', '17alpha-Ethynyl-19-nortestosterone acetate', 'CCRIS 485', 'SH 420', '(17-alpha)-Norethindrone acetate', 'UNII-9S44LIC7OJ', 'EINECS 200-132-0', '9S44LIC7OJ', 'Norethindrone acetate [USP]', 'NSC 22844', 'NSC-22844', 'Norethisteroni acetas', '17-Hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one acetate', 'BRN 2064104', 'CHEBI:7628', 'DTXSID4023381', '17-alpha-Ethinyl-19-nortestosterone acetate', '17-alpha-Ethynyl-19-nortestosterone acetate', '17alpha-Ethynyl-17beta-acetoxy-19-norandrost-4-en-3-one', '17beta-Acetoxy-19-nor-17alpha-pregn-4-en-20-yn-3-one', 'SH-420', 'Norethisterone 17-acetate', '17beta-Hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one acetate', '17alpha-Ethinyl-19-nortestosterone 17beta-acetate', '17alpha-Ethinyl-19-nortestosterone-17beta-acetate', '17alpha-Ethynyl-17-hydroxyestr-4-en-3-one acetate', 'Norethindrone acetate (USP)', '17-alpha-Ethinyl-19-nortestosterone-17-beta-acetate', '17-alpha-Ethynyl-17-hydroxyestr-4-en-3-one acetate', '17-Acetoxy-19-nor-17alpha-pregn-4-en-20-yn-3-one', '17-Acetoxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one', 'DTXCID601071', '17-Hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one acetate', '17-Acetyloxy(17-alpha)-19-norpregn-4-estren-17-beta-ol-acetate-3-one', 'Monogest', '19-Nor-17alpha-ethynyltestosterone Acetate', 'FEMHRT COMPONENT NORETHINDRONE ACETATE', '17.alpha.-Ethynyl-19-nortestosterone acetate', 'ORIAHNN COMPONENT NORETHINDRONE ACETATE', 'ACTIVELLA COMPONENT NORETHINDRONE ACETATE', 'COMBIPATCH COMPONENT NORETHINDRONE ACETATE', 'MYFEMBREE COMPONENT NORETHINDRONE ACETATE', 'NORETHINDRONE ACETATE COMPONENT OF FEMHRT', 'NORETHINDRONE ACETATE COMPONENT OF ORIAHNN', 'ESTROSTEP FE COMPONENT NORETHINDRONE ACETATE', 'NORETHINDRONE ACETATE COMPONENT OF ACTIVELLA', 'NORETHINDRONE ACETATE COMPONENT OF MYFEMBREE', 'Norethisterone acetate (JAN)', 'LO LOESTRIN FE COMPONENT NORETHINDRONE ACETATE', 'NORETHINDRONE ACETATE COMPONENT OF COMBIPATCH', 'TRI-LEGEST FE COMPONENT NORETHINDRONE ACETATE', 'NORETHINDRONE ACETATE COMPONENT OF ESTROSTEP FE', 'Norlutin-A', 'NORETHINDRONE ACETATE COMPONENT OF LO LOESTRIN FE', 'NORETHINDRONE ACETATE COMPONENT OF TRI-LEGEST FE', 'NORETHISTERONE ACETATE [JAN]', 'NORETHINDRONE ACETATE (USP-RS)', 'NORETHINDRONE ACETATE [USP-RS]', 'NORETHISTERONE ACETATE (MART.)', 'NORETHISTERONE ACETATE [MART.]', 'Ethinyl-nortestosterone acetate', 'NORETHINDRONE ACETATE (USP MONOGRAPH)', 'NORETHINDRONE ACETATE [USP MONOGRAPH]', 'NORETHISTERONE ACETATE (EP MONOGRAPH)', 'NORETHISTERONE ACETATE [EP MONOGRAPH]', '(17beta)-17-ethynyl-3-oxoestr-4-en-17-yl acetate', 'SH-420C', 'Ortho Micronor', '19-Norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-, (17.alpha.)-', 'NCGC00183366-01', 'Aygestin (TN)', 'norethindrone-acetate', '[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate', '17.alpha.-Ethinyl-19-nortestosterone acetate', '19-nor-17alpha-Pregn-4-en-20-yn-3-one, 17-acetoxy-', 'Estr-4-en-3-one, 17alpha-ethynyl-17-hydroxy-, acetate', '(17-alpha)-17-(Acetyloxy)-19-norpregn-4-en-20-yn-3-one', '17-alpha-Ethynyl-17-beta-acetoxy-19-norandrost-4-en-3-one', 'Norethisterone acetate (Norethindrone acetate)', '17-Acetoxy-19-nor-17.alpha.-pregn-4-en-20-yn-3-one', '17.alpha.-Ethinyl-19-nortestosterone 17.beta.-acetate', '19-nor-17.alpha.-Pregn-4-en-20-yn-3-one, 17-acetoxy-', 'SCHEMBL37530', '17-Hydroxy-19-nor-17.alpha.-pregn-4-en-20-yn-3-one acetate', '17.beta.-Acetoxy-19-nor-17.alpha.-pregn-4-en-20-yn-3-one', '17-Acetyloxy(17.alpha.)-19-norpregn-4-estren-17.beta.-ol-acetate-3-one', '17.beta.-Hydroxy-19-nor-17.alpha.-pregn-4-en-20-yn-3-one acetate', 'CHEMBL1201146', '19-Nor-17-alpha-pregn-4-en-20-yn-3-one, 17-acetoxy-', 'IMONTRJLAWHYGT-ZCPXKWAGSA-N', 'HMS3259A16', 'NORETHINDRONE ACETATE [MI]', '19-Nor-17alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-, acetate', '19-Norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-, (17alpha)', 'BCP11908', 'HY-B1710', 'NSC22844', 'Tox21_113371', 'NORETHINDRONE ACETATE [VANDF]', 's5785', 'AKOS016010517', 'CS-7730', 'NC00575', 'NORETHISTERONE ACETATE [WHO-DD]', 'NORETHISTERONE ACETATE [WHO-IP]', 'CAS-51-98-9', 'NCGC00159500-02', 'NCGC00183366-07', '(1S,11S,15S,2R,10R,14R)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0<2,7>.0<11 ,15>]heptadec-6-en-14-yl acetate', 'AS-13383', 'CPD001906776', 'NORETHINDRONE ACETATE [ORANGE BOOK]', '17a-Ethynyl-19-nortestosterone 17b-acetate', 'N0450', 'NORETHISTERONI ACETAS [WHO-IP LATIN]', 'C08152', 'D00953', 'T72561', '17.alpha.-Ethynyl-17-hydroxyestr-4-en-3-one acetate', '19-Nor-17.alpha.-pregn-4-en-20-yn-3-one, acetate', 'BRD-K96037667-001-01-4', 'Q47495694', '17.alpha.-Ethinyl-19-nortestosterone-17.beta.-acetate', 'WLN: L E5 B666 OV MUTJ E FOV1 F1UU1 -B&EF', '(17alpha)-3-oxo-19-norpregn-4-en-20-yn-17-yl acetate', '17.alpha.-Ethynyl-17.beta.-acetoxy-19-norandrost-4-en-3-one', '19-Norethindrone acetate, VETRANAL(TM), analytical standard', 'Norethindrone acetate, United States Pharmacopeia (USP) Reference Standard', 'Norethisterone acetate, European Pharmacopoeia (EP) Reference Standard', 'Norethisterone acetate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Norethindrone acetate', 'Norethindrone acetate', '51-98-9']	340.203845	4.063300000000004	positive	mcedrug	pluskal_fda_drugs_5005_M11_id
KCLANYCVBBTKTO-UHFFFAOYSA-N	KCLANYCVBBTKTO	CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1	CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1	proparacaine	['proparacaine', 'Proxymetacaine', '499-67-2', '2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate', 'Proximetacainum', 'Ophthaine', 'Prossimetacaina', 'Prossimetacaina [DCIT]', 'Proximetacaina', 'Proxymetacainum', 'Paracaine', 'Alcaine', 'Proxymetacainum [INN-Latin]', 'Proximetacaina [INN-Spanish]', 'Kainair', 'Ophthetic', '3-Amino-4-propoxybenzoic acid 2-(diethylamino)ethyl ester', 'UNII-B4OB0JHI1X', 'B4OB0JHI1X', 'beta-(Diethylamino)ethyl 4-n-propoxybenzoate', 'EINECS 207-884-9', 'BENZOIC ACID, 3-AMINO-4-PROPOXY-, 2-(DIETHYLAMINO)ETHYL ESTER', 'BRN 2745891', 'CHEBI:8485', 'Proxymetacaine (INN)', 'DTXSID30198146', 'PROXYMETACAINE [INN]', 'Proxymetacainum (INN-Latin)', 'Proximetacaina (INN-Spanish)', 'Proxymetacaine [INN:BAN]', 'NCGC00016991-03', 'proxymethacaine', 'Prestwick0_000959', 'Prestwick1_000959', 'Prestwick2_000959', 'Prestwick3_000959', 'PROPARACAINE [MI]', 'CHEMBL1196', 'PROPARACAINE [VANDF]', 'SCHEMBL23334', 'BSPBio_000958', 'MLS006011856', 'SPBio_003107', 'BPBio1_001054', 'GTPL7283', 'PROXYMETACAINE [WHO-DD]', 'DTXCID60120637', 'S01HA04', 'KCLANYCVBBTKTO-UHFFFAOYSA-N', 'HMS3604H05', '2,5-Dibromopyridine-3-boronicacid', 'BCP22476', 'BDBM50225500', 'AKOS005457804', 'DB00807', 'CAS-1452000', 'MRF-0000607', 'NCGC00016991-01', 'NCGC00016991-02', 'NCGC00016991-06', 'NCGC00016991-13', 'AC-13440', 'SMR000857219', 'SBI-0206900.P001', 'AB00444123', 'FT-0658833', 'FT-0674059', 'NS00001066', '.beta.-(Diethylamino)ethyl 4-n-propoxybenzoate', 'A24938', 'C07383', 'D08448', 'AB00444123_07', 'AB00444123_08', 'EN300-22731623', 'Q600867', 'J-017667', 'BRD-K79116891-003-03-7', '3-amino-4-propoxy-,2-(diethylamino)ethyl ester Benzoic acid', '3-AMINO-4-PROPOXY-BENZOIC ACID 2-DIETHYLAMINO-ETHYL ESTER, HYDROCHLORIDE', 'Proparacaine (Hydrochloride)', '5875-06-9', 'proparacaine', 'Proparacaine (Hydrochloride)', '5875-06-9']	294.194343	1.6584699999999994	positive	mcedrug	pluskal_fda_drugs_5005_M11_id
ZSBXGIUJOOQZMP-JLNYLFASSA-N	ZSBXGIUJOOQZMP	O=C1CCCC2C3CCCN4CCCC(CN12)C34	O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	Matrine	"['Matrine', '519-02-8', '(+)-Matrine', 'Matridin-15-one', 'Matrinium', 'Vegard', 'alpha-Matrine', 'Matrene, (+)-', 'NSC 146051', 'UNII-N390W430AC', 'BRN 0085851', 'CHEBI:6700', ""(7aS,13aR,13bR,13cS)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one"", 'N390W430AC', 'NSC-146051', '.alpha.-Matrine', 'DTXSID00274188', '5-24-02-00301 (Beilstein Handbook Reference)', 'MFCD00210527', 'NSC-318810', 'C15H24N2O', 'a-Matrine', 'Matrine,(S)', 'MATRINE [INCI]', 'MATRINE [MI]', 'Matrine ((+)-Matrine)', 'MATRINE [WHO-DD]', 'SCHEMBL177907', 'CHEMBL204860', 'DTXCID70820575', 'HMS3884F13', 'AMY25701', 'BCP08193', 'HY-N0164', 'BDBM50249581', 'Matridin-15-one; Vegard; -Matrine', 'NSC146051', 's2322', 'Matridin-15-one;Vegard;alpha-Matrine', 'AKOS007930266', 'CCG-208589', 'CS-1601', 'KS-5203', 'Matrine 100 microg/mL in Acetonitrile', 'NCGC00346593-01', '1ST000575', 'M2120', 'NS00066991', '(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one', '(7aS,13aR,13bS,13cS)dodecahydro-1H,5H,10H-dipyrido[2,1-f:3,2,1-ij][1,6]naphthyridin-10-one', ""1H,5H,10H-DIPYRIDO(2,1-F:3',2',1'-IJ)(1,6)NAPHTHYRIDIN-10-ONE, DODECAHYDRO-, (7AS,13AR,13BR,13CS)-"", 'Matrine', 'Matrine', '519-02-8']"	248.188863	1.8717	positive	mcedrug	pluskal_fda_drugs_5005_M11_id
RICZEKWVNZFTNZ-LFGITCQGSA-N	RICZEKWVNZFTNZ	CCCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	Narlaprevir	['Narlaprevir', '865466-24-6', 'SCH 900518', 'SCH-900518', 'SCH900518', 'Arlansa', '(1R,2S,5S)-3-(N-(((1-((tert-butylsulfonyl)methyl)cyclohexyl)amino)carbonyl)-3-methyl-l- valyl)-N-((1s)-1-((cyclopropylamino)(oxo)acetyl)pentyl)-6,6-dimethyl-3- azabicyclo(3.1.0)hexane-2-carboxamide', '2857LA2O07', '(1R,2S,5S)-N-((1S)-1-(2-(cyclopropylamino)-2-oxoacetyl)pentyl)-3-((2S)-2-(((1-(((1,1- dimethylethyl)sulfonyl)methyl)cyclohexyl)carbamoyl)amino)-3,3-dimethylbutanoyl)-6,6- dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxamide', '3-Azabicyclo(3.1.0)hexane-2-carboxamide, N-((1S)-1-(2-(cyclopropylamino)-2- oxoacetyl)pentyl)-3-((2s)-2-((((1-(((1,1-dimethylethyl)sulfonyl)methyl)cyclohexyl) amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-, (1R,2S,5S)-', '(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-3-[N-({1-[(tert-Butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', 'Narlaprevir [USAN]', 'Narlaprevir [USAN:INN]', 'narlaprevirum', 'UNII-2857LA2O07', 'NARLAPREVIR [INN]', 'Narlaprevir (USAN/INN)', 'NARLAPREVIR [WHO-DD]', 'SCHEMBL583183', 'CHEMBL1255891', 'GTPL11572', 'TQP0852', 'CHEBI:173104', 'DTXSID801025746', 'EX-A5389', 'BDBM50537558', 'AKOS030526949', 'CS-0445', 'NCGC00378650-01', 'HY-10300', 'MS-31189', 'D09644', 'F84170', 'A916277', 'Q27254268', '(1R,2S,5S)-3-((S)-2-(3-(1-((tert-butylsulfonyl)methyl)cyclohexyl)ureido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-3-{(2S)-2-[({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)amino]-3,3-dimethylbutanoyl}-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1S,4S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[2-(cyclopropylamino)-2-oxo-acetyl]pentyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide', '(3S)-N-CYCLOPROPYL-3-{[(1R,2S,5S)-3-[(2S)-3,3-DIMETHYL-2-[({1-[(2-METHYLPROPANE-2-SULFONYL)METHYL]CYCLOHEXYL}CARBAMOYL)AMINO]BUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXAN-2-YL]FORMAMIDO}-2-OXOHEPTANAMIDE', 'Narlaprevir', 'Narlaprevir', '865466-24-6']	707.42917	3.622200000000004	both	mcedrug	pluskal_fda_drugs_5005_M11_id
ZOCKGBMQLCSHFP-KQRAQHLDSA-N	ZOCKGBMQLCSHFP	CCCCC(=O)OCC(=O)C1(O)Cc2c(c(O)c3C(=O)c4c(cccc4OC)C(=O)c3c2O)C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1	CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4c(cccc4OC)C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1	Valrubicin	['Valrubicin', '56124-62-0', 'Valstar', 'AD-32', 'Antibiotic AD 32', 'Valstar Preservative Free', 'AD 32', 'NSC-246131', 'UNII-2C6NUM6878', 'N-Trifluoroacetyldoxorubicin 14-valerate', 'DTXSID9046497', 'HSDB 7288', '2C6NUM6878', 'Valrubicin (AD-32)', 'N-Trifluoroacetyladriamycin-14-valerate', 'NSC 246131', 'Adriamycin, trifluoroacetyl-, 14-valerate', 'Valrubicin [USAN:USP:INN]', 'DTXCID7026497', 'Trifluoroacetyladriamycin-14-valerate', 'VALRUBICIN (MART.)', 'VALRUBICIN [MART.]', 'N-Trifluoroacetyladriamycin 14-valerate', 'VALRUBICIN (USP-RS)', 'VALRUBICIN [USP-RS]', '(2S-cis)-Pentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphth acenyl)-2-oxoethyl ester', 'Valrubicin (USAN:USP:INN)', 'VALRUBICIN (USP IMPURITY)', 'VALRUBICIN [USP IMPURITY]', 'VALRUBICIN (USP MONOGRAPH)', 'VALRUBICIN [USP MONOGRAPH]', 'Valtaxin', 'NSC246131', '(2S-cis)-2-(1,2,3,4,6,11-Hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl pentanoate', '(8S,10S)-8-Glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-((2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-alpha-L-lyxo-hexopyranosyl)oxy)-5,12-naphthacenedione 8(sup 2)-valerate', '2-oxo-2-((2S,4S)-2,5,12-trihydroxy-4-(((2R,4S,5S,6S)-5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-2-yl)oxy)-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl)ethyl pentanoate', 'Pentanoic acid, 2-((2S,4S)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetylamino)-, alpha-L-lysohexopyranoxyl)oxy)-2-naphthacenyl)-2-oxoethyl ester', 'Valrubicina', 'Valrubicine', 'Valrubicinum', 'AD32', 'NCGC00164738-01', '2-oxo-2-((2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl)ethyl pentanoate', '2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate', 'Pentanoic acid 2-', 'VALRUBICIN [MI]', 'VALRUBICIN [INN]', 'VALRUBICIN [HSDB]', 'VALRUBICIN [VANDF]', 'VALRUBICIN [WHO-DD]', 'SCHEMBL12824', 'Valrubicin Intravesical Solution', 'CHEMBL1096885', 'VALRUBICIN [ORANGE BOOK]', 'EX-A493', 'L01DB09', 'CHEBI:135876', 'ZOCKGBMQLCSHFP-KQRAQHLDSA-N', 'Tox21_112257', 'BDBM50248236', 'MFCD01939322', 'AKOS027327568', 'AT20560', 'DB00385', 'NCGC00390545-01', 'BS-17624', 'HY-13772', 'CAS-56124-62-0', 'NS00072615', 'S9522', 'D02697', 'A830920', 'EN300-19806784', 'Q-101408', 'Q7912593', '(2S-CIS)-2-(1,2,3,4,6,11-HEXAHYDRO-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-((2,3,6-TRIDEOXY-3-((TRIFLUOROACETYL)AMINO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-2-NAPHTHACENYL)-2-OXOETHYL PENTANOATE', '(2S-cis)-Pentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-.alpha.-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl ester', '(8S, 10S)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-((2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-alpha-L-lyxo-hexopyranosyl)oxy)-5,12-naphthacenedione 82-valerate', '(8S, 10S)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-alpha-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione 8(2)-valerate', '(8S,10S)-8-GLYCOLOYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-10-((2,3,6-TRIDEOXY-3-(2,2,2-TRIFLUOROACETAMIDO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-5,12-NAPHTHACENEDIONE 8(SUP 2)-VALERATE', '[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate', '[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate', '2-oxo-2-((2S,4S)-2,5,12-trihydroxy-4-((2R,4S,5S,6S)-5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-2-yloxy)-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl)ethyl pentanoate', '2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate', 'Valrubicin', 'Valrubicin', '56124-62-0']	723.213875	0.7467099999999999	both	mcedrug	pluskal_fda_drugs_5005_M12_id
DCOPUUMXTXDBNB-UHFFFAOYSA-N	DCOPUUMXTXDBNB	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	diclofenac	['diclofenac', '15307-86-5', 'Diclofenac acid', 'dichlofenac', 'Diclofenacum', 'Diclophenac', 'Diclofenaco', '2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid', 'ProSorb-D', 'Diclofenac resinate', 'Voltarol', 'Diclofenac free acid', 'Zorovolex', 'Zorvolex', '2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', 'Diclofenamic acid', '2-(2,6-Dichloroanilino)phenylacetic Acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid', 'CHEBI:47381', 'HSDB 7234', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-', 'EINECS 239-348-5', 'Solaraze', 'UNII-144O8QL0L1', 'BRN 2146636', 'Voltaren-XR', 'ACETIC ACID, (o-(2,6-DICHLOROANILINO)PHENYL)-', '144O8QL0L1', 'LAS41007', 'LAS-41007', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid', 'CHEMBL139', '{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', '2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID', '[2-(2,6-Dichloroanilino)phenyl]acetic acid', 'DTXSID6022923', 'EC 239-348-5', '15307-86-5 (free)', 'Olfen', '2-[2-(2,6-dichlorophenyl)aminophenyl]ethanoic acid', 'MFCD00056694', 'Dicrofenac', 'Solaraze (TN)', 'DICLOFENAC (MART.)', 'DICLOFENAC [MART.]', '(O-(2,6-DICHLOROANILINO)PHENYL)ACETIC ACID', 'Enfenamic acid; N-Phenethylanthranilic acid; RH 8', '2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid', '(2-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETIC ACID', '2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetic Acid (Diclofenac)', 'Diclofenacum [INN-Latin]', 'Diclofenaco [INN-Spanish]', 'DIF', '(2-(2,6-dichloroanilino)phenyl)acetic acid', 'ACECLOFENAC IMPURITY A (EP IMPURITY)', 'ACECLOFENAC IMPURITY A [EP IMPURITY]', '(2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD)', 'Diclofenac [USAN:INN:BAN]', 'ISV-205', 'Zorvolex (TN)', '57 - Pharmaceuticals', 'Spectrum_000930', 'DICLOFENAC [MI]', 'S17 - Pharmaceuticals', 'DICLOFENAC [INN]', '128402-48-2', 'Diclofenac (USAN/INN)', 'Prestwick0_000594', 'Prestwick1_000594', 'Prestwick2_000594', 'Prestwick3_000594', 'Spectrum2_000991', 'Spectrum3_000385', 'Spectrum4_000506', 'Spectrum5_000867', 'DICLOFENAC [HSDB]', 'DICLOFENAC [USAN]', 'DICLOFENAC [VANDF]', 'Epitope ID:116873', 'AM01 - Analgesic mixture', 'SCHEMBL2799', 'DICLOFENAC [WHO-DD]', 'Lopac0_000441', 'Oprea1_011155', 'BSPBio_000468', 'BSPBio_002169', 'KBioGR_001051', 'KBioGR_002306', 'KBioSS_001410', 'KBioSS_002308', 'MLS006011795', 'BIDD:GT0380', 'DivK1c_000272', 'DivK1c_000402', 'SPBio_001081', 'SPBio_002687', 'BPBio1_000516', 'DTXCID802923', 'GTPL2714', 'DICLOFENAC [ORANGE BOOK]', 'BDBM13066', 'HMS501E04', 'KBio1_000272', 'KBio1_000402', 'KBio2_001410', 'KBio2_002306', 'KBio2_003978', 'KBio2_004874', 'KBio2_006546', 'KBio2_007442', 'KBio3_001389', 'KBio3_002786', 'M01AB05', 'M02AA15', 'S01BC03', '2b17', 'cMAP_000014', 'NINDS_000272', 'NINDS_000402', 'HMS2090C10', 'HMS3886F09', 'BCP09087', 'BCP13860', 's6073', 'AKOS001579542', 'DB00586', 'KS-1258', 'IDI1_000272', 'IDI1_000402', 'NCGC00021125-01', 'NCGC00021125-02', 'NCGC00021125-11', 'AC-27673', 'HY-15036', 'o-(2,6-dichloroanilino)phenylacetic acid', 'SMR001550371', 'SY038623', 'SBI-0051341.P003', 'Diclofenac 1000 microg/mL in Acetonitrile', 'D3748', 'FT-0624731', 'FT-0666643', 'NS00000212', 'UNM000001216103', '[2-(2,6-Dichloroanilino)phenyl]acetic acid #', 'C01690', 'D07816', 'EN300-119509', 'H10425', '[o-(2,6-dichloro-anilino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetic acid', 'AB01275502-01', 'AB01275502_02', '2-(2-(2,6-dichlorophenylamino)phenyl)acetic acid', '2-[(2,6-dichlorophenyl)amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)amino]-phenyl-acetic acid', 'Q244408', '[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)-amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)-amino]-phenyl-acetic acid', '2-[2-(2,6-dichlorophenylamino)phenyl]-acetic acid', 'SR-01000003041-3', '2-[2-(2,6-dichlorophenylamino)-phenyl]-acetic acid', 'BRD-K08252256-236-05-6', 'BRD-K08252256-236-17-1', 'Z57664869', 'F0722-0745', 'Diclofenac diethylamine', '78213-16-8', 'Diclofenac (diethylamine)', 'Diclofenac diethylammonium salt', 'Diclofenac diethylamine salt', '6TGQ35Z71K', 'MFCD01862249', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-ethylethanamine', 'diclofenac diethylammonium', 'UNII-6TGQ35Z71K', 'Voltaren Emulgel (TN)', 'n-ethylethanaminium{2-[(2,6-dichlorophenyl)amino]phenyl}acetate', 'SCHEMBL1116300', 'DTXSID40999449', '4-BROMO-4-METHOXYBIPHENYL', 'ZQVZPANTCLRASL-UHFFFAOYSA-N', 'HMS3651L18', 'HMS3885E07', 'BCP24521', 'HY-15036A', 's3063', 'AKOS015907253', 'CCG-268279', 'DICLOFENAC DIETHYLAMINE [MART.]', 'KS-5039', 'DICLOFENAC DIETHYLAMINE [WHO-DD]', 'SY110689', 'DICLOFENAC DIETHYLAMMONIUM SALT [MI]', 'SW219367-1', 'D07817', 'H10150', 'A923342', 'Diclofenac Diethylamine (Diethylammonium Diclofenac)', 'Q27265501', 'diethylamine 2-(2-(2,6-dichlorophenylamino)phenyl)acetate', '[2-(2,6-Dichloroanilino)phenyl]acetic acid--N-ethylethanamine (1/1)', 'diclofenac', 'Diclofenac (diethylamine)', '78213-16-8']	295.016684	3.5481700000000016	negative	mcedrug	pluskal_fda_drugs_5005_M12_id
RLLPVAHGXHCWKJ-UHFFFAOYSA-N	RLLPVAHGXHCWKJ	CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cc(Oc2ccccc2)ccc1	CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cc(Oc2ccccc2)ccc1	Permethrin	"['Permethrin', '52645-53-1', 'Transpermethrin', 'Ambush', 'Pounce', 'Permethrine', 'Permethrinum', 'Acticin', 'Corsair', 'Dragnet', 'Ectiban', 'Imperator', 'Kestrel', 'Lyclear', 'Outflank', 'Perigen', 'Permasect', 'Permetrina', 'Perthrine', 'Quamlin', 'Stomoxi', 'Stomoxin', 'Coopex', 'Cosair', 'Dragon', 'Eksmin', 'Picket', 'Pramex', 'Exmin', 'Expar', 'Kafil', 'Kavil', 'Ridect pour-on', 'Insorbcid MP', 'Perigen W', 'Permethrin,racemic', 'Mitin BC', 'Permanone 80', 'Elimite', '(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate', 'Caswell No. 652BB', '52341-32-9', 'Activyl tick plus', '1RS,cis-Permethrin', 'Permit', 'UNII-509F88P9SZ', 'CCRIS 2001', 'ICI-PP 557', 'SBP 15131TEC', 'Transpermethrin [ISO]', 'Permethrinum [Latin]', 'DTXSID8022292', 'CHEBI:34911', 'HSDB 6790', 'EINECS 258-067-9', 'FMC 41655', 'Permethrine [ISO-French]', 'EPA Pesticide Chemical Code 109701', 'NSC-760105', 'JF 7065', 'BRN 2063148', 'TRANS-PERMETHRIN', 'Ambushfog', 'Kaleait', 'Stomozan', 'WL 43479', '(+-)-cis-Permethrin', 'Anomethrin N', 'DTXCID102292', 'trans-Permethrin D6 (dimethyl D6)', '509F88P9SZ', '1RS cis-Permethrin', '3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester', 'NRDC-143', 'Permethrinum (Latin)', 'NSC 760105', 'NCGC00159390-02', '1RS-trans-Permethrin', 'Kudos', 'Permethrine (ISO-French)', '3-Phenoxybenzyl 2,2-dimethyl-3-(2,2-dichlorovinyl)cyclopropanecarboxylate', 'trans-(+-)-Permethrin', '3-Phenoxybenzyl (1RS)-cis-trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '3-Phenoxybenzyl (1RS,3RS;1RS,3SR)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', 'm-Phenoxybenzyl (+1)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '3-(Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '93389-07-2', 'Cyclopropanecarboxylicacid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester,(1R,3S)-rel-', 'Permethrin (ANSI:BSI:ISO)', 'Permethrin [ANSI:BSI:ISO]', '82523-59-9', 'S-3151', 'Chinetrin', 'Ecsumin', 'Efmethrin', 'Indothrin', 'NRDC 146', 'NRDC 148', 'Exsmin', 'Ipitox', 'SBP-1513', '(+-)-trans-Permethrin', 'Permethrine,c&t', '(+-)-cis-Fmc 33297', 'Diffusil H', 'Stomoxin P', 'Outflank-stockade', 'Dragnet FT', 'Picket G', '[3-(phenyloxy)phenyl]methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', 'Permasect-25EC', 'FMC 35171', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-,(3-phenoxyphenyl)methyl ester, (1R,3R)-rel-', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-,(3-phenoxyphenyl)methyl ester, (1R,3S)-rel-', 'Cyclopropanecarboxylic acid, 3-(2,2-dichlorovinyl)-2,2-dimethyl-, 3-phenoxybenzyl ester, (+-)-, (cis,trans)-', 'SMR000778043', 'Kestrel (pesticide)', 'LE 79-519', 'Antiborer 3768', 'CAS-52645-53-1', 'Bematin 987', 'NRDC 143', 'Permetrin (Hungarian)', 'Permitrene (Hungarian)', 'Permetrina [Portuguese]', 'FMC 33297', 'NIA 33297', 'PP 557', 'Hemoglobin atlanta-coventry', 'BRN 4153590', 'Permethrn', 'SBP-1513TEC', 'Permethrin [USAN:INN:BAN]', 'Lice Treatment', 'AI3-29296', 'MP79', 'm-Phenoxybenzyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', 'BW-21-Z', '(m-Phenoxybenzyl)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', 'S 3151', 'Cyclopropanecarboxylic acid, 3-(2,2-dichlorovinyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester, (1R-trans)-', 'OMS 1821', 'Hb Atlanta-coventry', 'Elimite (TN)', 'Hb At-Co', 'Permethrin 5% w/w', 'Leader Lice Treatment', '52341-33-0', 'Sunmark Lice Treatment', 'Airline Pesticide Detox', 'OUTFLANK STOCKADE', 'AI3-29158', 'Permethrin (USAN/INN)', 'PERMETHRIN (IARC)', 'Permethrin Cream 5% w/w', 'cispermethrin (cis isomer)', 'Health Mart Lice Treatment', 'PERMETHRIN (MART.)', 'Nix Complete Lice Treatment', '3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester', 'biopermethrin (trans isomer)', 'CHEMBL1525', 'SCHEMBL26543', 'Airline Pesticide Detox6030', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester, cis-(+-)-', 'Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester, trans-(+-)-', 'MLS001332525', 'MLS001332526', 'Nix Lice Killing Creme Rinse', 'Permethrin cis/trans ~ 1:1', 'Permethrin, analytical standard', 'NDRC 143', 'SCHEMBL15218274', 'Topcare lice killing creme rinse', 'BW 21-Z', 'P03AC04', 'HMS2232L22', 'HMS3264N07', 'HMS3369D10', 'Pharmakon1600-01504932', 'Cyclopropanecarboxylic acid, 3-(2,2-dichlorovinyl)-2,2-dimethyl-, (3-phenoxyphenyl)methyl ester, (1R-cis)-', 'good sense lice killing creme rinse', 'HY-B0887', 'SBP 1513', 'Tox21_111627', 'Tox21_201586', 'Tox21_300691', 'MFCD00041809', 'NSC760105', 's6461', 'COMPONENT OF ACTIVYL TICK PLUS', 'Good Neighbor Pharmacy Lice Treatment', 'VECTRA 3D COMPONENT PERMETHRIN', 'AKOS005746953', 'CCG-213703', 'DB04930', 'KS-5079', 'Permethrin 1000 microg/mL in Acetone', '(+-)-3-Phenoxybenzyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '(3-Phenoxyphenyl)methyl 3-(2,2-dichlorethenyl)-2,2-dimethylcyclopropanecarboxylate', '3-Phenoxybenzyl(+-)-cis, trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane-1-carboxylate', 'm-Phenoxybenzyl (+-)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', 'PERMETHRIN (EMA EPAR VETERINARY)', 'Permethrin 10 microg/mL in Cyclohexane', 'USEPA/OPP Pesticide Code: 109701', 'NCGC00159390-00', 'NCGC00159390-04', 'NCGC00159390-05', 'NCGC00159390-06', 'NCGC00159390-07', 'NCGC00159390-08', 'NCGC00159390-09', 'NCGC00159390-10', 'NCGC00159390-11', 'NCGC00159390-12', 'NCGC00159390-13', 'NCGC00159390-14', 'NCGC00254599-01', 'NCGC00259135-01', 'Permethrin 100 microg/mL in Cyclohexane', 'PERMETHRIN COMPONENT OF VECTRA 3D', '3-Phenoxybenzyl-(+-)-cis,trans-2,2-dichlorovinyl-2,2-dimethyl-cyclopropylcarboxylic acid, ester', 'Permethrin (isomers), analytical standard', 'Total Permethrin 100 microg/mL in Acetone', 'ACTIVYL TICK PLUS COMPONENT PERMETHRIN', 'NS00000502', 'Permethrin, PESTANAL(R), analytical standard', 'D05443', 'G60893', 'Nix Complete Maximum Strength Lice Elimination', 'Nix FAMILY PACK Lice Killing Creme Rinse Kit', 'AB00918441_05', 'Permethrin is known as a pyrethroid insecticide.', 'EN300-19628849', 'MIXTURE OF CIS AND TRANS PERMETHRIN ISOMERS', 'Q411635', 'J-523915', 'Permethrin (25:75), EuropePharmacopoeia (EP) Reference Standard', '(1RS,3SR)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclo-propanecarboxylate', '3-phenoxybenzyl 2-(2,2-dichlorovinyl)3,3-dimethylcyclopropanecarboxylate', '3-Phenoxybenzyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '(3-Phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane- carboxylate', '(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '(3-phenoxyphenyl)methyl 3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate', '(3-phenoxyphenyl)methyl-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane- carboxylate', '3-phenoxybenzyl (1RS)-cis,trans-3-(2,2-dichlorovinyl)- 2,2-dimethylcyclopropanecarboxylate', '3-phenoxybenzyl (1RS)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate', '3-Phenoxybenzyl (1RS)-cis,trans-3-(2,2-dichlorvinyl)-2,2-dimethylcyclopropane- carboxylate', ""m-phenoxybenzyl 2,2-dimethyl-3-(2',2'-dichlorovinyl)-cyclopropanecarboxylate"", 'm-Phenoxybenzyl(+1)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropane- carboxylate', 'Permethrin for system suitability, EuropePharmacopoeia (EP) Reference Standard', '(3-Phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '(3-Phenoxyphenyl)methyl (+/-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate', '3-(2,2-DICHLOROETHENYL)-2,2-DIMETHYLCYCLOPROPANE CARBOXYLIC ACID, (3-PHENOXY-PHENYL)METHYL ESTER', '3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid (3- phenoxyphenyl)methyl ester', 'Permethrin', 'Permethrin', '52645-53-1']"	390.07895	5.133770000000005	missing	mcedrug	pluskal_fda_drugs_5005_M12_id
WMWTYOKRWGGJOA-CENSZEJFSA-N	WMWTYOKRWGGJOA	CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	FLUTICASONE PROPIONATE	['FLUTICASONE PROPIONATE', '80474-14-2', 'Flovent', 'Cutivate', 'Flixotide', 'Flonase', 'Flixonase', 'Flovent HFA', 'Flusonal', 'Fluspiral', 'Flunase', 'Flutide', 'atemur', 'Asmatil', 'Axotide', 'Brethal', 'Fluinol', 'Flutivate', 'Flixotide Disk', 'Flixotide Disks', 'Flovent Diskus', 'Flovent Diskus 50', 'Flixotide Inhaler', 'Flovent Diskus 100', 'Flovent Diskus 250', 'Cultivate', 'Inalacor', 'Rinosone', 'Trialona', 'Ubizol', 'Zoflut', 'Flixonase Nasal Spray', 'Flonase Aq', 'Fluticasonpropionat Allen', 'Flovent-hfa', 'CCI-18781', 'ArmonAir RespiClick', 'CCI 18781', 'Xhance', 'Fluticasone (propionate)', 'UNII-O2GMZ0LF5W', 'Fluticasone-17-propionate', 'O2GMZ0LF5W', 'cci18781', 'ArmonAir RespiClickTM', 'DTXSID8045511', 'CHEBI:31441', 'Flonase Allergy Relief', 'MFCD00866007', 'NSC-759889', 'Fluticasone propionate (Flonase, Veramyst)', 'PF-00241939', 'DTXCID801476602', 'Fluticasone propionate [USAN:USP]', 'NSC 759889', 'ADVAIR COMPONENT FLUTICASONE PROPIONATE', 'DYMISTA COMPONENT FLUTICASONE PROPIONATE', 'ADVAIR HFA COMPONENT FLUTICASONE PROPIONATE', 'FLUTICASONE PROPIONATE COMPONENT OF ADVAIR', 'FLUTICASONE PROPIONATE COMPONENT OF DYMISTA', 'LIPO-102 COMPONENT FLUTICASONE PROPIONATE', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, (6alpha,11beta,16alpha,17alpha)-S-(fluoromethyl) ester', 'FLUTICASONE PROPIONATE COMPONENT OF ADVAIR HFA', 'AIRDUO RESPICLICK COMPONENT FLUTICASONE PROPIONATE', 'FLUTICASONE PROPIONATE COMPONENT OF AIRDUO RESPICLICK', 'Fluticasone propionate (USAN:USP)', 'C25H31F3O5S', 'FLUTICASONE PROPIONATE (MART.)', 'FLUTICASONE PROPIONATE [MART.]', 'FLUTICASONE PROPIONATE (USP-RS)', 'FLUTICASONE PROPIONATE [USP-RS]', 'Fluticasone propionate [USAN]', 'FLUTICASONE PROPIONATE (EP MONOGRAPH)', 'FLUTICASONE PROPIONATE [EP MONOGRAPH]', 'FLUTICASONE PROPIONATE (USP MONOGRAPH)', 'FLUTICASONE PROPIONATE [USP MONOGRAPH]', 'Propionate, Fluticasone', 'Fluxonal', 'childrens nasal', 'Skyron', 'FlutiCare', 'Flovent Rotadisk', 'Childrens Nasopro', 'Welby Fluticasone', 'CCI-187881', 'NCGC00016943-01', 'Cutivate (TN)', '6alpha,9-difluoro-17beta-(((fluoromethyl)sulfanyl)carbonyl)-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate', '6alpha,9-difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate', 'Nasopro 24', 'allergy relief nasal', 'Flonase (TN)', 'Flovent (TN)', 'CAS-80474-14-2', 'FLOVENTDISKUS', 'FLOVENTHFA', 'fluticasone-propionate', 'FlutiCareNasal Alergy', 'childrens allergy nasal', 'CHILDRENS FLONASE', '24 Hour Allergy Nasal', 'ARMONAIR DIGIHALER', 'betr allergy relief nasal', 'Fluticasone PropionateHFA', 'Prestwick0_000997', 'Prestwick1_000997', 'Prestwick2_000997', 'Prestwick3_000997', 'leader allergy relief nasal', 'FLONASEALLERGY RELIEF', 'SCHEMBL4068', 'Fluticasone Propionate Nasal', 'CHEMBL1473', 'Kirkland Signature Aller Flo', 'BSPBio_001093', 'MLS001424085', 'S-(Fluoromethyl) 6alpha,9-difluoro-11beta,17-dihydroxy-16alpha-methyl-3-oxoandrosta-1,4-diene-17beta-carbothioate, 17-propionate', 'Fluticasone propionate- Bio-X', '24 Hour Allergy Relief nasal', 'SPBio_002984', 'Equaline Fluticasone Propionate', 'basic care allergy relief nasal', 'BPBio1_001203', 'GTPL7080', 'DG Health Allergy Relief Nasal', 'caring mill allergy relief nasal', 'Up and Up Allergy Relief Nasal', 'WMWTYOKRWGGJOA-CENSZEJFSA-N', 'Fluticasone propionate (JAN/USP)', 'FN-25', 'Good Sense 24 hour allergy nasal', 'HMS1571G15', 'HMS2051N19', 'HMS2098G15', 'HMS3413A19', 'HMS3677A19', 'HMS3715G15', 'FLUTICASONE PROPIONATE [MI]', 'Harris Teeter Allergy Relief Nasal', 'AMY38235', 'HY-B0154', 'topcare fluticasone propionate nasal', 'YMB56612', 'FLUTICASONE PROPIONATE [JAN]', 'SunMark allergy relief nasal 24 hr', 'Tox21_110698', 'AC-457', 'BDBM50354849', 'HB1091', 's1992', 'CHILDRENS FLONASEALLERGY RELIEF', 'FLUTICASONE PROPIONATE [VANDF]', 'Picnic Allergy Symptom Reliever Nasal', 'AKOS015895220', 'fluticasone propionate (glucocorticoid)', 'Tox21_110698_1', 'CCG-100981', 'CS-1986', 'DB00588', 'FLUTICASONE PROPIONATE [WHO-DD]', 'KS-1173', 'NC00231', 'health mart allergy relief nasal 24 hr', 'basic care childrens allergy relief nasal', 'DG Health childrens allergy relief nasal', 'NCGC00179308-01', 'NCGC00179308-04', 'NCGC00179308-05', 'RUGBY FLUTICASONE PROPIONATE NASAL', '[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate', 'BF160362', 'BF161262', 'caring mill childrens allergy relief nasal', 'SMR000469159', 'FLUTICASONE PROPIONATE [ORANGE BOOK]', 'AB00513992', 'good neighbor pharmacy fluticasone propionate', 'NS00069576', 'A51110', 'D01708', 'AB00513992-06', 'AB00513992_08', 'EN300-7480904', 'Fluticasone propionate - micronised pharma grade', 'Fluticasone propionate, >=98% (HPLC), powder', 'TopCare Childrens Allergy Relief Nasal 24 Hour', 'AN-584/43505443', 'SR-01000763355', 'Q-101393', 'Q8564098', 'SR-01000763355-3', 'BRD-K62310379-001-03-0', 'Fluticasone propionate 100 microg/mL in Acetonitrile', 'Fluticasone 17(2)-Carbonylsulfenic Acid 17-Propionate', 'Good Neighbor Pharmacy Childrens Fluticasone Propionate', 'Fluticasone propionate, European Pharmacopoeia (EP) Reference Standard', 'Fluticasone propionate, United States Pharmacopeia (USP) Reference Standard', 'Fluticasone Propionate, Pharmaceutical Secondary Standard; Certified Reference Material', '(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate', '(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate', '(6?,11?,16?,17?)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid fluoromethyl ester', '(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid fluoromethyl ester', '(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid S-(fluoromethyl) ester', '(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic Acid, S-(Fluoromethyl) Ester', 'ANDROSTA-1,4-DIENE-17-CARBOTHIOIC ACID, 6,9-DIFLUORO-11-HYDROXY-16-METHYL-3-OXO-17-(1-OXOPROPOXY)-, (6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-S-(FLUOROMETHYL) ESTER', 'Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-,S-(fluoromethyl) ester, (6.alpha.,11.beta.,16.alpha.,17.alpha.)-', 'Fluticasone propionate for impurity C identification, EuropePharmacopoeia (EP) Reference Standard', 'Fluticasone propionate for impurity G identification, EuropePharmacopoeia (EP) Reference Standard', 'S-FLUOROMETHYL 6.ALPHA., 9.ALPHA.-DIFLUORO-11.BETA.-HYDROXY-16.ALPHA.-METHYL-3-OXO-17.ALPHA.-PROPIONYLOXYANDROSTA-1,4-DIENE-17.BETA-. CARBOTHIOATE', 'S-FLUOROMETHYL 6alpha, 9alpha-DIFLUORO-11beta-HYDROXY-16alpha-METHYL-3-OXO-17alpha-PROPIONYLOXYANDROSTA-1,4-DIENE-17.BETA-. CARBOTHIOATE', 'S-Fluoromethyl 6alpha,9alpha-difluoro-11beta-hydroxy-16alpha-methyl-3-oxo-17alpha-propionyloxyandrost-1,4-diene-17beta-carbothioate', 'FLUTICASONE PROPIONATE', 'Fluticasone (propionate)', '80474-14-2']	500.18443	4.430000000000004	both	mcedrug	pluskal_fda_drugs_5005_M12_id
WHWZLSFABNNENI-UHFFFAOYSA-N	WHWZLSFABNNENI	NC1=NCC2c3ccccc3Cc3ccccc3N12	NC1=NCC2c3ccccc3Cc3ccccc3N12	epinastine	['epinastine', '80012-43-7', 'Epinastina', 'Epinastinum', '(+-)-Epinastine', 'Epinastinum [Latin]', 'Epinastina [Spanish]', 'Purivist', 'Epinastine [INN]', '(+/-)-Epinastine', '3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine', '9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine', 'UNII-Q13WX941EF', 'Epinastine (INN)', 'Q13WX941EF', 'CHEBI:51032', 'WAL-801', 'CHEMBL1106', 'DTXSID2048371', 'EC 616-785-3', 'Relestat', 'Epinastinum (Latin)', '9,13b-Dihydro-1H-dibenz(c,f)imidazo(1,5a)azepin-3-amin', '3-Amino-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepine', '1H-Dibenz(c,f)imidazo(1,5-a)azepin-3-amino, 9,13b-dihydro-', 'Epinastinehydrochloride', '2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine', 'WAL 801', '9,13B-DIHYDRO-1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPIN-3-AMINE', 'Purivist (TN)', 'Epinastine [INN:BAN]', 'NCGC00165791-02', 'Epinastin', '1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro-', '9,13b-Dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3-amine', '9,13b-dihydro-1H-dibenzo(c,f)imidazo(1,5-a)azepin-3-amine', '3-amino-9,13b-dihydro-1H-benz(c,f)imidazo(1,5a)azepine', '1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPIN-3-AMINE, 9,13B-DIHYDRO-', 'EPINASTINE [MI]', 'EPINASTINE [VANDF]', 'EPINASTINE [WHO-DD]', 'SCHEMBL18794', 'GTPL7176', 'DTXCID8028345', 'R06AX24', 'S01GX10', 'WHWZLSFABNNENI-UHFFFAOYSA-N', 'AMY33372', 'BCP28446', 'EX-A4762', 'HY-B0640', 'BDBM50131441', 'MFCD00865648', 'AKOS015895203', 'DB00751', 'SDCCGSBI-0633722.P001', 'MRF-0000757', 'NCGC00165791-01', 'NCGC00165791-03', 'NCGC00165791-11', 'AC-24691', 'AS-12835', 'FT-0630877', 'NS00005464', 'D07900', 'A917968', 'EN300-18166758', 'L000716', 'Q632405', '2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine', 'Epinastine (hydrochloride)', '108929-04-0', 'epinastine', 'Epinastine (hydrochloride)', '108929-04-0']	249.126597	1.92206	positive	mcedrug	pluskal_fda_drugs_5005_M12_id
PTHLEKANMPKYDB-UHFFFAOYSA-N	PTHLEKANMPKYDB	CCC(=O)c1c(O)cc(O)cc1O	CCC(=O)c1c(O)cc(O)cc1O	flopropione	"['flopropione', '2295-58-1', ""2',4',6'-Trihydroxypropiophenone"", '1-(2,4,6-trihydroxyphenyl)propan-1-one', 'Phloropropiophenone', 'Cospanon', 'Argobyl', 'Phloropropionone', 'Propiophloroglucine', 'Flopropion', 'Chlonarin', 'Ecapron', 'Gasstenon', 'Labroda', 'Labrodax', 'Supanate', 'Supazlun', 'Labrodax supanate', '1-Propanone, 1-(2,4,6-trihydroxyphenyl)-', 'Propionylphloroglucinol', 'Ephtanon', '2,4,6-Trihydroxypropiophenone', '1-(2,4,6-Trihydroxyphenyl)-1-propanone', 'RP 13907', 'NSC 97909', '13907 R. P.', ""PROPIOPHENONE, 2',4',6'-TRIHYDROXY-"", 'NSC-97909', '05V5NVB5Y1', 'DTXSID3045851', 'NCGC00094817-01', 'DTXCID1025851', 'Flopropiona', 'Flopropionum', 'Profenon', 'Flopropionum [INN-Latin]', 'Flopropiona [INN-Spanish]', 'CAS-2295-58-1', 'Flopropione [INN:DCF:JAN]', 'EINECS 218-942-8', 'BRN 2096799', 'UNII-05V5NVB5Y1', 'Gallepronin', 'Flopion', 'Spamorin', 'Spasmoril', 'Pasmus', 'AI3-36955', 'Phlopropiophenone', 'Ephtanon (TN)', 'propanoyl-phloroglucinol', 'Spectrum_000563', 'FLOPROPIONE [MI]', '1-Propanone,1-(2,4,6-trihydroxyphenyl)-', 'Spectrum2_000954', 'Spectrum3_000579', 'Spectrum4_000391', 'Spectrum5_001471', 'FLOPROPIONE [INN]', 'FLOPROPIONE [JAN]', '13907 R.P.', 'Flopropione (JP17/INN)', '2,6-Trihydroxypropiophenone', 'FLOPROPIONE [MART.]', 'SCHEMBL26316', 'BSPBio_001998', 'FLOPROPIONE [WHO-DD]', 'KBioGR_000941', 'KBioSS_001043', '3-08-00-03413 (Beilstein Handbook Reference)', 'DivK1c_000482', 'SPECTRUM1500629', 'SPBio_000948', ""2',6'-Trihydroxypropiophenone"", 'CHEMBL1605835', 'CHEBI:31614', 'HMS501I04', 'KBio1_000482', 'KBio2_001043', 'KBio2_003611', 'KBio2_006179', 'KBio3_001498', 'NINDS_000482', ""Propiophenone,4',6'-trihydroxy-"", 'HMS1921M05', 'HMS3652F21', 'HMS3885N13', 'Pharmakon1600-01500629', 'NSC97909', 'Tox21_111340', 'CCG-40074', 'MFCD00016456', 'NSC757392', 's4249', 'AKOS016357612', 'Tox21_111340_1', 'CS-8184', 'NSC-757392', 'IDI1_000482', 'NCGC00094817-02', 'NCGC00094817-03', 'NCGC00094817-05', 'AC-32766', 'SBI-0051564.P002', 'HY-100562', 'NS00027311', 'SW219253-1', 'T0887', 'D01259', 'D83820', 'AB00052131_02', 'A816445', 'SR-01000872776', 'Q5460218', 'SR-01000872776-1', '1-(2,4,6-trihydroxyphenyl)propan-1-one;Flopropione', 'BRD-K43383936-001-02-9', 'InChI=1/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H', 'flopropione', 'Flopropione', '2295-58-1']"	182.057909	-0.0458399999999999	negative	mcedrug	pluskal_fda_drugs_5005_M12_id
BBFQZRXNYIEMAW-UHFFFAOYSA-N	BBFQZRXNYIEMAW	COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4	COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4	Aristolochic acid	['Aristolochic acid', 'Aristolochic acid A', '313-67-7', 'Aristolochic acid I', 'Aristolochin', 'Tardolyt', 'Aristolochic acid-I', 'ARISTOLOCHINE', 'TR 1736', 'Aristolochiazaeure', 'NSC-50413', 'Aristolochic acid 1', '8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid', 'CCRIS 1544', 'NSC11926', 'EINECS 206-238-3', '3,4-Methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid', 'NSC 11926', 'NSC 50413', 'UNII-94218WFP5T', 'BRN 0345159', 'CHEBI:2825', 'ARISTOLOCHIA A', '8-Methoxy-6-nitrophenanthol (3,4-d) 1,3-dioxole-5-carboxylic acid', '94218WFP5T', 'NSC50413', 'Birthwort', 'NSC-11926', '8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid', 'Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-', 'CHEMBL93353', 'MLS002702976', 'Aristolochic acid I;TR 1736', 'DTXSID0040969', '8-Methoxy-3,4-methylendioxxy-10-nitro-1-phenanthrencarbonsaeure', '8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid', '8-methoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid', 'Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-', 'MFCD00004996', 'TR-1736', '2-Naphthyl Pyrovalerone-d8 Hydrochloride', '1246815-48-4', 'ARISTOLOCHIC ACID (IARC)', 'ARISTOLOCHIC ACID [IARC]', 'C17H11NO7', '8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid', 'SMR001562128', 'SR-05000002369', 'ARISTOLOCHIC ACID, PLANTS CONTAINING (IARC)', 'ARISTOLOCHIC ACID, PLANTS CONTAINING [IARC]', 'Aristolochia', 'Phenanthro[3,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-', '8-methoxy-6-nitrophenanthro(3,4-d)(1,3)dioxole-5-carboxylic acid', 'AristolochicacidA', 'aris-tolochic acid', 'GOQ', 'Aristolochic-acid-A', 'Spectrum_001156', 'SpecPlus_000448', 'Spectrum2_000822', 'Spectrum3_001114', 'Spectrum4_001952', 'Spectrum5_000729', 'Aristolochic acid A,(S)', 'NCIMech_000812', 'Aristolochic acid I, powder', 'BSPBio_001440', 'BSPBio_002848', 'KBioGR_000160', 'KBioGR_002387', 'KBioSS_000160', 'KBioSS_001636', 'MLS002695974', 'DivK1c_006544', 'SCHEMBL166284', 'SPECTRUM1502233', 'SPBio_000743', 'ARISTOLOCHIC ACID [MI]', 'DTXCID8020969', 'GTPL12438', 'KBio1_001488', 'KBio2_000160', 'KBio2_001636', 'KBio2_002728', 'KBio2_004204', 'KBio2_005296', 'KBio2_006772', 'KBio3_000319', 'KBio3_000320', 'KBio3_002068', 'Bio1_000418', 'Bio1_000907', 'Bio1_001396', 'Bio2_000160', 'Bio2_000640', 'HMS1361H22', 'HMS1791H22', 'HMS1989H22', 'HMS3402H22', 'ARISTOLOCHIC ACID [WHO-DD]', 'HY-N0510', 'TNP00273', '8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid', 'BDBM50306855', 'CCG-35796', 'CCG-36162', 's9193', 'Mixture of Aristolochic Acid A and B', 'AKOS015896751', 'IDI1_033910', 'NCGC00017334-01', 'NCGC00017334-02', 'NCGC00017334-03', 'NCGC00017334-04', 'NCGC00017334-05', 'NCGC00017334-06', 'NCGC00017334-07', 'NCGC00095981-01', 'NCGC00095981-02', 'NCGC00095981-03', 'NCGC00095981-04', 'NCGC00095981-05', '1ST40180', 'AC-34489', 'BS-16911', 'NCI60_000460', 'XA167153', 'CS-0009050', 'NS00003942', 'C08469', 'Q-100394', 'SR-05000002369-2', 'SR-05000002369-3', 'Q21099362', 'Aristolochia, European Pharmacopoeia (EP) Reference Standard', '8-Methoxy-6-nitro-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid', 'Aristolochic acid I, European Pharmacopoeia (EP) Reference Standard', '8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid #', 'Phenanthro[3,4-d]-1,3-dioxole-5-carbocylic acid, 8-methoxy-6-nitro-', 'Aristolochic acid', 'Aristolochic acid A', '313-67-7']	341.053552	0.6573099999999998	positive	mcedrug	pluskal_fda_drugs_5005_M12_id
BTGNGJJLZOIYID-UHFFFAOYSA-N	BTGNGJJLZOIYID	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	Sivelestat	"['Sivelestat', '127373-66-4', 'Ono-5046', '331731-18-1', '2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid', 'ONO5046', 'LY544349', 'ABT-D2E7', 'EI546', 'Sivelestat (ONO-5046)', 'UNII-FYS6T7F842', 'CHEMBL76688', 'DWI62G0P59', 'LY-544349', 'EI546;LY544349;ONO5046', 'Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester', 'Sivelestat [USAN]', '(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine', 'Elastase Inhibitor IV', '2-[(2-{4-[(2,2-dimethylpropanoyl)oxy]benzenesulfonamido}phenyl)formamido]acetic acid', 'N-(2-(4-(2,2-Dimethylpropionyloxy)phenylsulfonylamino)benzoyl)aminoacetic acid', 'Sivelestat [USAN:INN]', 'EI 546', 'Ono-EI-600', 'UNII-DWI62G0P59', 'LY 544349', 'SIVELESTAT [MI]', 'SIVELESTAT [INN]', 'Sivelestat (USAN/INN)', 'Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-', 'SIVELESTAT [MART.]', 'SIVELESTAT [WHO-DD]', 'US9073833, Sivelestat', 'SCHEMBL123221', 'GTPL6441', 'DTXSID9048304', 'CHEBI:135704', '2-(2-(4-(pivaloyloxy)phenylsulfonamido)benzamido)acetic acid', 'BDBM166439', 'o-(p-Hydroxybenzenesulfonamido)hippuric acid, pivalate (ester)', 'BCP09708', 'BDBM50084637', 'MFCD00889071', 's8136', 'AKOS022176173', 'CCG-269065', 'DB12863', 'SDCCGSBI-0633759.P001', ""N-[2-(N'-(Carboxymethyl)-aminocarbonyl)-phenyl]-4-t-butylcarbonyloxybenzenesulfonamide"", 'NCGC00263570-02', 'NCGC00263570-03', 'NCGC00346934-01', 'AS-74843', 'HY-17443', 'NS00071648', 'ONO5046;LY544349;EI546', 'D03788', 'Elastase Inhibitor IV - CAS 127373-66-4', 'A857463', 'J-005486', 'Q5646925', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester(ONO-5046)', 'Sivelestat (sodium tetrahydrate)', '201677-61-4', 'Sivelestat', 'Sivelestat (sodium tetrahydrate)', '201677-61-4']"	434.114772	1.2475599999999998	both	mcedrug	pluskal_fda_drugs_5005_M12_id
BTGNGJJLZOIYID-UHFFFAOYSA-N	BTGNGJJLZOIYID	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	Sivelestat	"['Sivelestat', '127373-66-4', 'Ono-5046', '331731-18-1', '2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid', 'ONO5046', 'LY544349', 'ABT-D2E7', 'EI546', 'Sivelestat (ONO-5046)', 'UNII-FYS6T7F842', 'CHEMBL76688', 'DWI62G0P59', 'LY-544349', 'EI546;LY544349;ONO5046', 'Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester', 'Sivelestat [USAN]', '(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine', 'Elastase Inhibitor IV', '2-[(2-{4-[(2,2-dimethylpropanoyl)oxy]benzenesulfonamido}phenyl)formamido]acetic acid', 'N-(2-(4-(2,2-Dimethylpropionyloxy)phenylsulfonylamino)benzoyl)aminoacetic acid', 'Sivelestat [USAN:INN]', 'EI 546', 'Ono-EI-600', 'UNII-DWI62G0P59', 'LY 544349', 'SIVELESTAT [MI]', 'SIVELESTAT [INN]', 'Sivelestat (USAN/INN)', 'Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-', 'SIVELESTAT [MART.]', 'SIVELESTAT [WHO-DD]', 'US9073833, Sivelestat', 'SCHEMBL123221', 'GTPL6441', 'DTXSID9048304', 'CHEBI:135704', '2-(2-(4-(pivaloyloxy)phenylsulfonamido)benzamido)acetic acid', 'BDBM166439', 'o-(p-Hydroxybenzenesulfonamido)hippuric acid, pivalate (ester)', 'BCP09708', 'BDBM50084637', 'MFCD00889071', 's8136', 'AKOS022176173', 'CCG-269065', 'DB12863', 'SDCCGSBI-0633759.P001', ""N-[2-(N'-(Carboxymethyl)-aminocarbonyl)-phenyl]-4-t-butylcarbonyloxybenzenesulfonamide"", 'NCGC00263570-02', 'NCGC00263570-03', 'NCGC00346934-01', 'AS-74843', 'HY-17443', 'NS00071648', 'ONO5046;LY544349;EI546', 'D03788', 'Elastase Inhibitor IV - CAS 127373-66-4', 'A857463', 'J-005486', 'Q5646925', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester', '2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-carbamoyl)-phenylsulfamoyl]-phenyl ester(ONO-5046)', 'Sivelestat', 'Sivelestat', '127373-66-4']"	434.114772	1.2475599999999998	both	mcedrug	pluskal_fda_drugs_5005_M13_id
JCQLYHFGKNRPGE-FCVZTGTOSA-N	JCQLYHFGKNRPGE	OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	lactulose	['lactulose', 'D-Lactulose', 'Bifiteral', 'Cephulac', 'Chronulac', 'Constilac', 'Acilac', 'Cholac', 'Constulose', 'Isolactose', 'Lactulosum', 'Enulose', 'Generlac', 'Heptalac', 'Lactulosa', 'Laevolac', 'Laxilose', 'Portalac', 'Kristalose', '4618-18-2', 'Duphalac', 'Lactulosum [Latin]', 'Actilax', 'Lattulosio', 'Lactulosum [INN-Latin]', 'Lactulosa [INN-Spanish]', 'UNII-9U7D5QH5AE', 'Lactulose jp17', 'EINECS 225-027-7', '4-O-beta-D-Galactopyranosyl-D-fructose', 'BRN 0093773', 'CHEBI:6359', '4-galactosyl fructose', 'DTXSID5045833', '4-O-beta-D-Galactopyranosyl-D-fructofuranose', '58166-24-8', '4-O-beta-D-galactopyranosyl-beta-D-fructofuranose', 'NSC-757082', '9U7D5QH5AE', '9XH2P2N8EP', '(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'DTXCID3025833', '4-O-beta-D-Galattopiranosil-D-fruttofuranosio', '5-17-07-00214 (Beilstein Handbook Reference)', 'Fructofuranose, 4-O-beta-D-galactopyranosyl-, D-', 'Lactulosum (Latin)', 'Lactulose [USAN:USP:INN:BAN:JAN]', 'NSC 757082', '58166-25-9', 'Lactulosa [Spanish]', 'Lattulosio [Italian]', 'Lactulosum (INN-Latin)', 'Lactulosa (INN-Spanish)', 'alpha-Lactulose', 'Cephulac (TN)', 'Lactulose (USAN:USP:INN:BAN:JAN)', 'Lactulose, >95%', '(2S,3R,4S,5R,6R)-2-(((2R,3S,4S,5R)-4,5-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', 'CAS-4618-18-2', 'SR-05000002084', 'UNII-9XH2P2N8EP', 'BRN 6278818', '4-beta-D-Galactosido-(1,4)-D-fructose', 'delta-Lactulose', 'D-Fructose, 4-O-beta-D-galactopyranosyl-', '4-O-b-D-Galactopyranosyl-D-fructose', 'Lactulose Solution', 'Chronulac (TN)', 'NCGC00094707-01', 'W9T', 'beta-D-Fructofuranose, 4-O-beta-D-galactopyranosyl-', '4-O-beta-D-Galattopiranosil-D-fruttofuranosio [Italian]', 'Spectrum_000857', 'Spectrum2_001159', 'Spectrum3_000478', 'Spectrum4_000962', 'Spectrum5_000908', '.ALPHA.-LACTULOSE', 'SCHEMBL18912', 'BSPBio_002216', 'KBioGR_001303', 'KBioSS_001337', 'DivK1c_000064', 'SPECTRUM1500363', 'SPBio_001117', 'Lactulose (JP17/USP/INN)', 'alpha-D-Fructofuranose, 4-o-beta-D-galactopyranosyl-', 'CHEMBL296306', 'HMS500D06', 'KBio1_000064', 'KBio2_001337', 'KBio2_003905', 'KBio2_006473', 'KBio3_001436', 'A06AD11', 'NINDS_000064', 'HMS1920J03', 'HMS2094G15', 'Pharmakon1600-01500363', 'Tox21_111318', 'BDBM50377984', 'CCG-39552', 'NSC757082', 'AKOS024283994', 'Tox21_111318_1', 'DB00581', 'IDI1_000064', 'Lactulose Solution USP, 10 g/15 mL', 'NCGC00142624-01', 'NCGC00142624-02', 'NCGC00142624-03', 'NCGC00142624-05', '2-[(3S,4S,2R,5R)-2,5-bis(hydroxymethyl)-4,5-dihydroxyoxolan-3-yloxy](2S,4S,3R, 5R,6R)-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol', '4-O-b-D-galactopyranosyl-D-Fructofuranose', 'beta-D-Galactopyranosyl-(1->4)-D-fructose', '4-O-beta-delta-Galactopyranosyl-delta-fructose', 'C07064', 'D00352', 'AB00052029_02', 'EN300-19791535', 'Q422689', '4-O-beta-delta-galactopyranosyl-delta-Fructofuranose', 'SR-05000002084-1', 'SR-05000002084-4', '.ALPHA.-D-FRUCTOFURANOSE, 4-O-.BETA.-D-GALACTOPYRANOSYL-', 'lactulose', 'Lactulose', '4618-18-2']	342.116212	-5.395599999999993	missing	mcedrug	pluskal_fda_drugs_5005_M13_id
FKRSSPOQAMALKA-CUPIEXAXSA-N	FKRSSPOQAMALKA	COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C	Daclatasvir	"['Daclatasvir', '1009119-64-5', 'Daclatasvir (BMS-790052)', 'BMS-790052', 'Daklinza', '1214735-16-6', 'EBP 883', 'BMS 790052', 'Daclatasvir [USAN]', 'BMS790052', 'methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'CHEBI:82977', 'EBP-883', 'Daclatasvir (USAN)', ""Carbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester"", ""Carbamic acid, N,N'-((1,1'-biphenyl)-4,4'-diylbis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester"", ""Dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dica"", ""methyl N-[(2S)-1-[(2S)-2-[5-(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate"", 'LI2427F9CI', 'methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate', 'DACLATASVIR [MI]', 'DACLATASVIR [INN]', 'DACLATASVIR [WHO-DD]', ""dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(4,4'-(biphenyl-4,4'-diyl)bis(1H-imidazole-4,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate"", 'MLS006011140', 'EBP883', 'SCHEMBL2756027', 'CHEMBL2023898', 'SCHEMBL17897804', 'GTPL11266', 'EX-A410', 'BDBM627982', 'DTXSID901026404', 'AMY36655', ""dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate"", ""Dimethyl N,N'-(biphenyl-4,4'-diylbis{1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)})dicarbamate"", 'BDBM50387084', 'MFCD17129086', 's1482', 'AKOS030524262', 'CCG-270425', 'CS-0588', 'DB09102', 'CVD-0019437', 'NCGC00346533-07', 'NCGC00346533-09', 'AC-28958', 'AS-75298', 'HY-10466', 'SMR004702917', 'NS00072904', 'SW219754-1', 'D10065', 'EN300-27736661', 'J-520204', 'Q5207712', ""Dimethyl ((2S,2'S)-((2S,2'S)-([1,1'-biphenyl]-4,4'-diylbis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-1,2-diyl))dicarbamate"", ""DIMETHYL N,N'-((1,1'-BIPHENYL)-4,4'-DIYLBIS(1H-IMIDAZOLE-5,2-DIYL-((2S)-PYRROLIDINE-2,1-DIYL)((1S)-3-METHYL-1-OXOBUTANE-1,2-DIYL)))DICARBAMATE"", ""methyl ((S)-1-((S)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate"", ""methyl [(2s)-1-{(2s)-2-[4-(4'-{2-[(2s)-1-{(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1h-imidazol-4-yl}-4-biphenylyl)-1h-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate"", ""methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate"", ""Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate"", 'methyl-N-[(2s)-1-[(2s)-2-[5-[4-[4-[2-[(2s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl] pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1himidazol-2-yl]pyrrolidin-1-yl]3-methyl-1-oxobutan-2-yl]carbamate', 'Daclatasvir (dihydrochloride)', '1009119-65-6', 'Daclatasvir', 'Daclatasvir (dihydrochloride)', '1009119-65-6']"	738.385331	4.972520000000003	both	mcedrug	pluskal_fda_drugs_5005_M13_id
MKPLKVHSHYCHOC-AHTXBMBWSA-N	MKPLKVHSHYCHOC	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1	CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O	Travoprost	['Travoprost', '157283-68-6', 'Travatan', 'Travatan Z', 'Izba', 'AL-6221', 'Travaprost', 'Otx-tp', 'travoprostum', 'CHEBI:746859', 'UNII-WJ68R08KX9', 'WJ68R08KX9', 'NSC-760366', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate', 'DTXSID80896948', 'DUOTRAV COMPONENT TRAVOPROST', 'Travoprost [USAN:USP:INN:BAN]', 'TRAVOPROST COMPONENT OF DUOTRAV', 'NSC 760366', '(1R-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-Dihydroxy-2-(3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl ester, (1R-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-', '5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-, 1-methylethyl ester, (5Z)-', 'Travoprost [USAN]', 'Travatanz', 'TRAVOPROST (MART.)', 'TRAVOPROST [MART.]', 'TRAVOPROST (USP-RS)', 'TRAVOPROST [USP-RS]', 'Trovoprost', '(Z)-isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl ester, (5Z)-', 'isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(alpha,alpha,alpha-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate', 'propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate', 'TRAVOPROST (USP MONOGRAPH)', 'TRAVOPROST [USP MONOGRAPH]', 'Travoprost (USAN:USP:INN:BAN)', 'Travatan (TN)', 'propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoate', '(((1R)-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester', '(+)-Fluprostenol isopropyl ester', 'Travoprost in bulk', 'ISOPROPYL (Z)-7-((1R,2R,3R,5S)-3,5-DIHYDROXY-2-((1E,3R)-3-HYDROXY-4-((alpha,alpha,alpha-TRIFLUORO-M-TOLYL)OXY)-1-BUTENYL)CYCLOPENTYL)-5-HEPTENOATE', 'propan-2-yl (5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', 'Travoprost Ophthalmic', 'Travoprostintermediates', 'TRAVOPROST [MI]', 'TRAVOPROST [INN]', 'TRAVOPROST [JAN]', 'TRAVOPROST [VANDF]', 'TRAVOPROST [WHO-DD]', 'SCHEMBL93818', 'Travoprost (JAN/USP/INN)', '(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3R)-3-hydroxy-4-((alpha,alpha,alpha-trifluoro-m-isopropyl-tolyl)oxy)-1-butenyl)cyclopentyl)-5-heptenoate', 'TRAVOPROST [EMA EPAR]', 'Travoprost Ophthalmic Solution', 'GTPL7102', 'CHEMBL1200799', 'TRAVOPROST [ORANGE BOOK]', 'S01EE04', 'DTXCID401326382', 'EX-A1772', 'HY-B0584', 'BDBM50248302', 's3738', 'AKOS024458039', 'AC-6103', 'AM84515', 'CCG-269692', 'DB00287', 'NCGC00346741-02', 'BS-15509', 'Travoprost Ophthalmic Solution, 0.004%', 'NS00007104', 'Fluprostenol isopropyl ester;AL6221;Flu-Ipr', 'Travoprost Ophthalmic Solution USP, 0.004%', 'D01964', 'EN300-21831206', 'SR-01000942266', 'SR-01000946860', 'J-502633', 'Q2193376', 'SR-01000942266-1', 'SR-01000946860-1', 'Travoprost Ophthalmic Solution USP, 0.004%Travoprost', '(1R-(1.ALPHA.(Z),2.BETA.(1E,3R*),3.ALPHA.,5.ALPHA.))-7-(3,5-DIHYDROXY-2-(3-HYDROXY-4-(3-(TRIFLUOROMETHYL)PHENOXY)-1-BUTENYL)CYCLOPENTYL)-5-HEPTENOIC ACID, 1-METHYLETHYL ESTER', '(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-5-heptenoic acid 1-methyethyl ester', '(Z)-isopropyl 7-((1R,2R)-3,5-dihydroxy-2-((S,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', '(Z)-isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl) phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', '(Z)-isopropyl7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate', '5-Heptenoic Acid, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl Ester,(5Z)-', 'Isopropyl (5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3- (trifluoromethyl)phenoxy)but-1-enyl)cyclopentyl)hept-5-enoate', 'ISOPROPYL (Z)-7-((1R,2R,3R,5S)-3,5-DIHYDROXY-2-((1E,3R)-3-HYDROXY-4-((.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)OXY)-1-BUTENYL)CYCLOPENTYL)-5-HEPTENOATE', 'Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R,E)-3-hydroxy-4-(3-(trifluoromethyl)-phenoxy)-but-1-enyl)-cyclopentyl)-hept-5-enoate', 'Travoprost', 'Travoprost', '157283-68-6']	500.238573	3.9102800000000033	both	mcedrug	pluskal_fda_drugs_5005_M13_id
FBPFZTCFMRRESA-JGWLITMVSA-N	FBPFZTCFMRRESA	OCC(O)C(O)C(O)C(O)CO	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	D-Sorbitol	['D-Sorbitol', 'sorbitol', 'D-Glucitol', '50-70-4', 'glucitol', 'L-Gulitol', '(-)-Sorbitol', 'Glucarine', 'D-(-)-Sorbitol', 'Diakarmon', 'Sorbilande', 'Sorbostyl', 'Esasorb', 'Multitol', 'Neosorb', 'Nivitin', 'Sorbite', 'Sorbol', 'Cholaxine', 'Sionit', 'Sionite', 'Sionon', 'Siosan', 'Sorbo', 'Karion instant', 'Sorbitol F', 'Sorbex Rp', 'Sorbitol FP', 'D-Sorbol', 'Sionit K', 'Sorbex M', 'Sorbex R', 'Sorbex S', 'Sorbex X', 'Sorbicolan', 'Sorvilande', 'Gulitol', 'D-Sorbite', 'Neosorb P 60', 'Foodol D 70', '(2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexaol', 'Neosorb 20/60DC', 'Glucitol, D-', 'Neosorb 70/70', 'Neosorb P 20/60', 'd-Sorbit', 'Karion', 'Karion (carbohydrate)', 'Neosorb 70/02', '(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol', 'D-1,2,3,4,5,6-Hexanehexol', 'FEMA No. 3029', 'G-ol', 'CCRIS 1898', 'Neosorb P 60W', 'Probilagol', 'Hexahydric alcohol', 'iso-sorbide', 'Sorbit', 'Glc-ol', 'AI3-19424', 'HSDB 801', 'Sorbitol (e420)', 'NSC 25944', 'DTXSID5023588', 'CHEBI:17924', 'Sorbitol 3% in plastic container', 'EINECS 200-061-5', 'Ins-420(i)', 'UNII-506T60A25R', 'Sorbitol [USP:NF]', 'SORBITOL 3.3% IN PLASTIC CONTAINER', '1,2,3,4,5,6-Hexanehexol', 'E 420', 'E-420(i)', 'Ins no.420(i)', 'MFCD00004708', 'NSC-25944', '506T60A25R', '7B5697N', 'E420', 'Resulax', 'Sorbilax', 'DTXCID903588', 'Sorbitol (USP)', '(2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol', 'D-Sorbit 1000 microg/mL in Methanol', 'Sorbitol (USP:NF)', 'Medevac', 'SORBITOL [USP]', 'SORBITOL (II)', 'SORBITOL [II]', 'E-420', 'SORBITOL (MART.)', 'SORBITOL [MART.]', 'SORBITOL (USP-RS)', 'SORBITOL [USP-RS]', 'Sorbitur', '26566-34-7', 'SORBITOL (EP MONOGRAPH)', 'SORBITOL [EP MONOGRAPH]', 'Sorbit DP', 'C*PharmSorbidex', 'Sorbitol;D-Glucitol', 'Liponic 70-NC', 'CAS-50-70-4', 'ISOMALT IMPURITY C (EP IMPURITY)', 'ISOMALT IMPURITY C [EP IMPURITY]', 'MALTITOL IMPURITY A (EP IMPURITY)', 'MALTITOL IMPURITY A [EP IMPURITY]', 'SMR000112219', 'WURCS=2.0/1,1,0/[h2122h]/1/', 'LACTITOL MONOHYDRATE IMPURITY E (EP IMPURITY)', 'LACTITOL MONOHYDRATE IMPURITY E [EP IMPURITY]', 'Sorbitolum', 'Meritol', 'Solbitol', 'Sorbitab', 'Sorbogem', 'Sorbitol Instant', 'Sorbitol S', 'Sorbitol FK', 'Sorbit D-Powder', 'Sorbit S', 'Sorbit W-Powder', 'Sorbit WP', 'Sorbitol (NF)', 'Neosorb P60', 'Kyowa Powder 50M', 'Sorbogem 712', 'Sorbitol (Glucitol)', 'Liponic 76-NC', '99%, high purity', 'Sorbit D 70', 'Sorbit DP 50', 'Sorbit L 70', 'Sorbit T 70', 'Sorbit W 70', 'D-Sorbitol, 99%', 'Sorbit W-Powder 50', 'D-sorbitol; D-glucitol', 'D-Sorbitol (JP17)', 'SORBITOL [HSDB]', 'SORBITOL [INCI]', 'SORBITOL [FCC]', 'SORBITOL [MI]', 'SORBITOL [VANDF]', 'D-Sorbitol, >=98%', 'D-SORBITOL [JAN]', 'SCHEMBL763', 'Sorbit Kyowa Powder 50M', 'bmse000115', 'bmse000803', 'bmse001007', 'D-SORBITOL [FHFI]', 'Epitope ID:114708', 'SORBITOL [WHO-DD]', 'Isomalt impurity, sorbitol-', 'D-Sorbitol, NF/FCC grade', 'CHEMBL1682', 'MLS001333209', 'MLS001333210', 'SORBITOL [ORANGE BOOK]', 'D-Sorbitol, analytical standard', 'D-Sorbitol, for electrophoresis', 'CHEBI:30911', 'D-Sorbitol, BioXtra, >=98%', 'D-Sorbitol, for synthesis, 99%', 'FBPFZTCFMRRESA-JGWLITMVSA-N', 'HMS2094K21', 'HMS2270A18', 'Pharmakon1600-01300028', 'HY-B0400', 'Tox21_201937', 'Tox21_303388', 'D-Sorbitol, >=98%, FCC, FG', 'NSC759608', 's2393', 'AKOS015899604', 'D-Sorbitol, plant cell culture tested', 'CCG-229392', 'DB01638', 'NSC-759608', 'Sorbitol 3% in plastic container (TN)', 'NCGC00164353-01', 'NCGC00164353-02', 'NCGC00164353-03', 'NCGC00257447-01', 'NCGC00259486-01', 'AC-13186', 'CS-13177', 'D-Sorbitol, SAJ first grade, >=97.0%', 'SBI-0206688.P002', 'SORBITOL-MANNITOL COMPONENT SORBITOL', 'D-Sorbitol, for molecular biology, >=98%', 'D-Sorbitol, BioUltra, >=99.5% (HPLC)', 'D-Sorbitol, SAJ special grade, >=99.0%', 'D-Sorbitol, Vetec(TM) reagent grade, 97%', 'NS00121242', 'S0065', 'SW220289-1', 'D-Sorbitol, crystallized, >=99.0% (HPLC)', 'SORBITOL COMPONENT OF SORBITOL-MANNITOL', 'A15606', 'C00794', 'D00096', 'E70384', 'AB00919085_06', 'D-Sorbitol, liquid, tested according to Ph.Eur.', 'EN300-7832133', 'ISOMALT IMPURITY, SORBITOL- [USP IMPURITY]', 'ISOMALT IMPURITY, SORBITOL-(USP IMPURITY)', 'Q245280', '5-(4-Methoxyphenyl)-1,3-Oxazole-4-CarboxylicAcid', 'rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol', 'Sorbitol, European Pharmacopoeia (EP) Reference Standard', '75DE42C3-7C3B-4802-95E0-463F02268BDC', 'Sorbitol, United States Pharmacopeia (USP) Reference Standard', 'D-Sorbitol, BioReagent, cell culture tested, plant cell culture tested', 'Sorbitol, Pharmaceutical Secondary Standard; Certified Reference Material', 'D-Sorbitol', 'D-Sorbitol', '50-70-4']	182.079038	-3.5854000000000004	negative	mcedrug	pluskal_fda_drugs_5005_M13_id
WHWZLSFABNNENI-UHFFFAOYSA-N	WHWZLSFABNNENI	NC1=NCC2c3ccccc3Cc3ccccc3N12	NC1=NCC2c3ccccc3Cc3ccccc3N12	epinastine	['epinastine', '80012-43-7', 'Epinastina', 'Epinastinum', '(+-)-Epinastine', 'Epinastinum [Latin]', 'Epinastina [Spanish]', 'Purivist', 'Epinastine [INN]', '(+/-)-Epinastine', '3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine', '9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine', 'UNII-Q13WX941EF', 'Epinastine (INN)', 'Q13WX941EF', 'CHEBI:51032', 'WAL-801', 'CHEMBL1106', 'DTXSID2048371', 'EC 616-785-3', 'Relestat', 'Epinastinum (Latin)', '9,13b-Dihydro-1H-dibenz(c,f)imidazo(1,5a)azepin-3-amin', '3-Amino-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepine', '1H-Dibenz(c,f)imidazo(1,5-a)azepin-3-amino, 9,13b-dihydro-', 'Epinastinehydrochloride', '2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine', 'WAL 801', '9,13B-DIHYDRO-1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPIN-3-AMINE', 'Purivist (TN)', 'Epinastine [INN:BAN]', 'NCGC00165791-02', 'Epinastin', '1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro-', '9,13b-Dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3-amine', '9,13b-dihydro-1H-dibenzo(c,f)imidazo(1,5-a)azepin-3-amine', '3-amino-9,13b-dihydro-1H-benz(c,f)imidazo(1,5a)azepine', '1H-DIBENZ(C,F)IMIDAZO(1,5-A)AZEPIN-3-AMINE, 9,13B-DIHYDRO-', 'EPINASTINE [MI]', 'EPINASTINE [VANDF]', 'EPINASTINE [WHO-DD]', 'SCHEMBL18794', 'GTPL7176', 'DTXCID8028345', 'R06AX24', 'S01GX10', '9,13b-Dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3- amine', 'AMY33372', 'BCP28446', 'EX-A4762', 'HY-B0640', 'BDBM50131441', 'MFCD00865648', 'AKOS015895203', 'DB00751', 'SDCCGSBI-0633722.P001', 'MRF-0000757', 'NCGC00165791-01', 'NCGC00165791-03', 'NCGC00165791-11', 'AC-24691', 'AS-12835', 'NS00005464', 'D07900', 'A917968', 'EN300-18166758', 'L000716', 'Q632405', '2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine', 'epinastine', 'Epinastine', '80012-43-7']	249.126597	1.92206	positive	mcedrug	pluskal_fda_drugs_5005_M13_id
DCOPUUMXTXDBNB-UHFFFAOYSA-N	DCOPUUMXTXDBNB	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	diclofenac	['diclofenac', '15307-86-5', 'Diclofenac acid', 'dichlofenac', 'Diclofenacum', 'Diclophenac', 'Diclofenaco', '2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid', 'ProSorb-D', 'Diclofenac resinate', 'Voltarol', 'Diclofenac free acid', 'Zorovolex', 'Zorvolex', '2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', 'Diclofenamic acid', '2-(2,6-Dichloroanilino)phenylacetic Acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid', 'CHEBI:47381', 'HSDB 7234', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-', 'EINECS 239-348-5', 'Solaraze', 'UNII-144O8QL0L1', 'BRN 2146636', 'Voltaren-XR', 'ACETIC ACID, (o-(2,6-DICHLOROANILINO)PHENYL)-', '144O8QL0L1', 'LAS41007', 'LAS-41007', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid', 'CHEMBL139', '{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', '2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID', '[2-(2,6-Dichloroanilino)phenyl]acetic acid', 'DTXSID6022923', 'EC 239-348-5', '15307-86-5 (free)', 'Olfen', '2-[2-(2,6-dichlorophenyl)aminophenyl]ethanoic acid', 'MFCD00056694', 'Dicrofenac', 'Solaraze (TN)', 'DICLOFENAC (MART.)', 'DICLOFENAC [MART.]', '(O-(2,6-DICHLOROANILINO)PHENYL)ACETIC ACID', 'Enfenamic acid; N-Phenethylanthranilic acid; RH 8', '2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid', '(2-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETIC ACID', '2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetic Acid (Diclofenac)', 'Diclofenacum [INN-Latin]', 'Diclofenaco [INN-Spanish]', 'DIF', '(2-(2,6-dichloroanilino)phenyl)acetic acid', 'ACECLOFENAC IMPURITY A (EP IMPURITY)', 'ACECLOFENAC IMPURITY A [EP IMPURITY]', '(2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD)', 'Diclofenac [USAN:INN:BAN]', 'ISV-205', 'Zorvolex (TN)', '57 - Pharmaceuticals', 'Spectrum_000930', 'DICLOFENAC [MI]', 'S17 - Pharmaceuticals', 'DICLOFENAC [INN]', '128402-48-2', 'Diclofenac (USAN/INN)', 'Prestwick0_000594', 'Prestwick1_000594', 'Prestwick2_000594', 'Prestwick3_000594', 'Spectrum2_000991', 'Spectrum3_000385', 'Spectrum4_000506', 'Spectrum5_000867', 'DICLOFENAC [HSDB]', 'DICLOFENAC [USAN]', 'DICLOFENAC [VANDF]', 'Epitope ID:116873', 'AM01 - Analgesic mixture', 'SCHEMBL2799', 'DICLOFENAC [WHO-DD]', 'Lopac0_000441', 'Oprea1_011155', 'BSPBio_000468', 'BSPBio_002169', 'KBioGR_001051', 'KBioGR_002306', 'KBioSS_001410', 'KBioSS_002308', 'MLS006011795', 'BIDD:GT0380', 'DivK1c_000272', 'DivK1c_000402', 'SPBio_001081', 'SPBio_002687', 'BPBio1_000516', 'DTXCID802923', 'GTPL2714', 'DICLOFENAC [ORANGE BOOK]', 'BDBM13066', 'HMS501E04', 'KBio1_000272', 'KBio1_000402', 'KBio2_001410', 'KBio2_002306', 'KBio2_003978', 'KBio2_004874', 'KBio2_006546', 'KBio2_007442', 'KBio3_001389', 'KBio3_002786', 'M01AB05', 'M02AA15', 'S01BC03', '2b17', 'cMAP_000014', 'NINDS_000272', 'NINDS_000402', 'HMS2090C10', 'HMS3886F09', 'BCP09087', 'BCP13860', 's6073', 'AKOS001579542', 'DB00586', 'KS-1258', 'IDI1_000272', 'IDI1_000402', 'NCGC00021125-01', 'NCGC00021125-02', 'NCGC00021125-11', 'AC-27673', 'HY-15036', 'o-(2,6-dichloroanilino)phenylacetic acid', 'SMR001550371', 'SY038623', 'SBI-0051341.P003', 'Diclofenac 1000 microg/mL in Acetonitrile', 'D3748', 'FT-0624731', 'FT-0666643', 'NS00000212', 'UNM000001216103', '[2-(2,6-Dichloroanilino)phenyl]acetic acid #', 'C01690', 'D07816', 'EN300-119509', 'H10425', '[o-(2,6-dichloro-anilino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetic acid', 'AB01275502-01', 'AB01275502_02', '2-(2-(2,6-dichlorophenylamino)phenyl)acetic acid', '2-[(2,6-dichlorophenyl)amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)amino]-phenyl-acetic acid', 'Q244408', '[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)-amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)-amino]-phenyl-acetic acid', '2-[2-(2,6-dichlorophenylamino)phenyl]-acetic acid', 'SR-01000003041-3', '2-[2-(2,6-dichlorophenylamino)-phenyl]-acetic acid', 'BRD-K08252256-236-05-6', 'BRD-K08252256-236-17-1', 'Z57664869', 'F0722-0745', 'Diclofenac potassium', '15307-81-0', 'Cataflam', 'Voltfast', 'Cambia', 'Zipsor', 'CGP 45840B', 'Diclofenac potassium salt', 'Potassium diclofenac', 'UNII-L4D5UA6CB4', 'L4D5UA6CB4', 'CHEBI:4508', 'Diclofenac (potassium)', 'Diclofenac potassium [USAN:USP]', 'CGP-45840B', 'potassium;2-[2-(2,6-dichloroanilino)phenyl]acetate', 'DTXSID30165212', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, monopotassium salt', 'potassium 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetate', 'Diclofenac potassium (USAN:USP)', 'POTASSIUM (O-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETATE', '2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt', 'Cataflam; Diclofenac potassium; K-fenak; Potassium diclofenac; ProSorb', 'DICLOFENAC POTASSIUM (MART.)', 'DICLOFENAC POTASSIUM [MART.]', 'DICLOFENAC POTASSIUM (USP-RS)', 'DICLOFENAC POTASSIUM [USP-RS]', 'C14H10Cl2KNO2', 'Diclofenac potassium [USAN]', 'DICLOFENAC POTASSIUM (EP MONOGRAPH)', 'DICLOFENAC POTASSIUM [EP MONOGRAPH]', 'DICLOFENAC POTASSIUM (USP MONOGRAPH)', 'DICLOFENAC POTASSIUM [USP MONOGRAPH]', 'potassium (2-((2,6-dichlorophenyl)amino)phenyl)acetate', 'potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate', 'Cataflam (TN)', 'Potassium (o-(2,6-dichloroanilino)phenyl)acetate', 'Cambia (TN)', 'Zipsor (TN)', 'LOFENA', 'Diclofenac potassium (USP)', 'Diclofenac Potassium Tablets', 'SCHEMBL40784', 'CHEMBL1200804', 'DTXCID8087703', 'diclofenac potassium, film coated', 'KXZOIWWTXOCYKR-UHFFFAOYSA-M', 'HMS3656D18', 'DICLOFENAC POTASSIUM [VANDF]', 's3062', 'DICLOFENAC POTASSIUM [WHO-DD]', 'AKOS015889752', 'AKOS015994733', 'DICLOFENAC POTASSIUM SALT [MI]', 'CCG-267848', 'KS-5037', 'AC-18735', 'DICLOFENAC POTASSIUM [ORANGE BOOK]', 'HY-15038', 'CS-0003712', 'FT-0603076', 'NS00076247', 'SW196404-4', 'D00903', 'Q27106401', 'potassium 2-(2-(2,6-dichlorophenylamino)phenyl)acetate', '2-((2,6-Dichlorophenyl)amino)-benzeneacetic Acid, Monopotassium Salt', 'diclofenac', 'Diclofenac (potassium)', '15307-81-0']	295.016684	3.5481700000000016	negative	mcedrug	pluskal_fda_drugs_5005_M13_id
SZMJVTADHFNAIS-BJMVGYQFSA-N	SZMJVTADHFNAIS	Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1	Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1	tucidinostat	['tucidinostat', '1616493-44-7', 'Epidaza', 'HBI-8000', 'CS-055', '743438-44-0', '(E)-N-(2-amino-4-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide', 'De-5-fluoro 4-Fluorochidamide', 'Tucidinostat [USAN]', 'Chidamide [WHO-DD]', '87CIC980Y0', 'CS 055', 'N-(2-amino-4-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide', 'N-(2-Amino-4-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide', 'N-(2-Amino-4-fluorophenyl)-4-(((1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)benzamide', 'Benzamide, N-(2-amino-4-fluorophenyl)-4-((((2E)-1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)-', 'Benzamide, N-(2-amino-4-fluorophenyl)-4-(((1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)-', 'Tucidinostat HCl', 'Epidaza in China', 'Epidaza (TN)', 'TUCIDINOSTAT [INN]', 'TUCIDINOSTAT [JAN]', 'TUCIDINOSTAT [WHO-DD]', 'UNII-87CIC980Y0', 'Tucidinostat (JAN/USAN/INN)', 'CHEMBL3621988', 'SCHEMBL13815849', 'CHEBI:135918', 'N-(2-amino-4-fluorophenyl)-4-{[(2E)-3-(pyridin-3-yl)prop-2-enamido]methyl}benzamide', 'DTXSID701032295', 'EX-A3245', 'BDBM50457079', 'AKOS027323972', 'DB06334', 'Chidamide; HBI-8000; CS-055 HCl', 'BS-15501', '1ST179933', 'HY-109015', 'CS-0030513', 'NS00073423', 'A51185', 'D10993', 'A899933', 'Q19903814', 'Benzamide, N-(2-amino-4-fluorophenyl)-4-(((1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)-Benzamide, N-(2-amino-4-fluorophenyl)-4-((((2E)-1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)-', 'N-(2-AMINO-4-FLUOROPHENYL)-4-(((2E)-3-(PYRIDIN-3-YL)PROP- 2-ENAMIDO)METHYL)BENZAMIDE', 'N-(2-amino-4-fluorophenyl)-4-{(3-(pyridin-3-yl)prop-2-enamido)methyl}benzamide N-(2-amino-4-fluorophenyl)-4-{((2E)-3-(pyridin-3-yl)prop-2-enamido)methyl}benzamide', 'tucidinostat', 'Tucidinostat', '1616493-44-7']	390.149204	2.4594499999999995	both	mcedrug	pluskal_fda_drugs_5005_M13_id
CPUHNROBVJNNPW-UHFFFAOYSA-N	CPUHNROBVJNNPW	O=C1c2c(cccc2O)C(OC2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	O=C1c2c(cccc2O)C(OC2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2	Casanthranol	['Casanthranol', '8024-48-4', '1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one', 'CHEBI:168111', 'CPUHNROBVJNNPW-UHFFFAOYSA-N', 'AKOS026749943', 'CS-15445', '4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside', 'Casanthranol', 'Casanthranol', '8024-48-4']	434.121297	-2.15797	missing	mcedrug	pluskal_fda_drugs_5005_M14_id
CZMRCDWAGMRECN-UGDNZRGBSA-N	CZMRCDWAGMRECN	OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	sucrose	"['sucrose', '57-50-1', 'saccharose', 'sugar', 'Table sugar', 'Cane sugar', 'White sugar', 'D-Sucrose', 'Rohrzucker', 'Saccharum', 'Microse', 'Rock candy', 'Amerfand', 'Amerfond', ""Confectioner's sugar"", 'D-(+)-Saccharose', 'Sucrose, pure', 'sacarosa', 'D(+)-Sucrose', 'D-Saccharose', 'Sucrose, dust', 'D(+)-Saccharose', 'Sacharose', 'D-(+)-Sucrose', 'beta-D-Fructofuranosyl-alpha-D-glucopyranoside', 'CCRIS 2120', 'HSDB 500', 'Sucraloxum [INN-Latin]', 'CHEBI:17992', 'beta-D-Fructofuranosyl alpha-D-glucopyranoside', 'NCI-C56597', '(+)-Sucrose', 'AI3-09085', 'alpha-D-Glucopyranosyl beta-D-fructofuranoside', 'Sucrose, purified', '(alpha-D-Glucosido)-beta-D-fructofuranoside', 'EINECS 200-334-9', 'NSC 406942', 'Fructofuranoside, alpha-D-glucopyranosyl, beta-D', 'Glucopyranoside, beta-D-fructofuranosyl, alpha-D', 'DTXSID2021288', 'UNII-C151H8M554', 'GNE-410', 'S-67F', 'Glc(alpha1->2beta)Fru', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl-', 'C151H8M554', 'NSC-406942', 'DTXCID101288', '1-alpha-D-glucopyranosyl-2-beta-D-fructofuranoside', 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl', 'MFCD00006626', 'beta-D-Fruf-(2<->1)-alpha-D-Glcp', 'NCGC00164248-01', 'Sucraloxum', 'Sucraloxum (INN-Latin)', 'SUCROSE (II)', 'SUCROSE [II]', 'SUCROSE (USP-RS)', 'SUCROSE [USP-RS]', '(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol', 'SUCROSE (EP IMPURITY)', 'SUCROSE [EP IMPURITY]', 'SUCROSE (EP MONOGRAPH)', 'SUCROSE [EP MONOGRAPH]', 'Saccarose', 'Sucrose [USAN:JAN]', 'Compressible sugar', 'CAS-57-50-1', '(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol', '92004-84-7', 'Sucrose [JAN:NF]', 'Beetsugar', 'GLC-(1-2)FRU', 'Frost Sugar', 'Sucrose,ultrapure', 'Manalox AS', 'Sucrose, AR', 'Sucrose, LR', 'Sucrose, ultrapure', 'Sucrose, USP', 'Sucrose ACS grade', 'Sucrose (TN)', 'Sugar spheres (NF)', 'Sugar,(S)', 'REFINED SUGAR', 'Sucrose, ACS reagent', 'Sucrose, reagent grade', '1af6', 'SUGAR, WHITE', 'SUCROSE [VANDF]', 'Sucrose (for injection)', 'SUCROSE [HSDB]', 'SUCROSE [INCI]', 'DYSPEPSIA HEADACHE', 'Sucrose (JP17/NF)', 'SUCROSE [FCC]', 'SUCROSE [JAN]', 'SUGAR [VANDF]', 'SUCROSE [MI]', 'SUCROSE [NF]', 'Sucrose Biochemical grade', 'SUCROSE [WHO-DD]', 'Sucrose, SAJ first grade', 'SACCHARUM OFFICINALE', 'Sugar, compressible (NF)', 'bmse000119', 'bmse000804', 'bmse000918', 'Epitope ID:153236', 'Sucrose, >=99.5%', 'Sucrose, JIS special grade', 'White soft sugar (JP17)', 'Sucrose, analytical standard', 'Sucrose, cell culture tested', ""Sugar, confectioner's (NF)"", '1-alpha-D-glucopyranosyl-2-beta-D-fructofranoside', 'Sucrose, p.a., ACS reagent', 'CHEMBL253582', 'GTPL5411', 'CHEBI:65313', 'Sucrose, Molecular Biology Grade', 'Sucrose, >=99.5% (GC)', 'alpha-D-Glc-(1-2)-beta-D-Fru', 'SACCHARUM OFFICINALE [HPUS]', 'HY-B1779', 'Tox21_112093', 'Tox21_201397', 'Tox21_300410', 'BDBM50108105', 's3598', 'Sucrose, for electrophoresis, >99%', 'AKOS024306988', 'alpha-D-Glc-(1-->2)-beta-D-Fru', 'Sucrose Palmitic Acid (1:1 Mixture)', 'DB02772', 'Sucrose, BioXtra, >=99.5% (GC)', 'a-D-Glucopyranosyl A-D-fructofuranoside', 'b -D-Fructofuranosyl a-D-glucopyranoside', 'NCGC00164248-02', 'NCGC00164248-03', 'NCGC00164248-05', 'NCGC00254237-01', 'NCGC00258948-01', 'D-Saccharose 20000 microg/mL in Water', 'Sucrose, meets USP testing specifications', 'Sucrose, Vetec(TM) reagent grade, 99%', 'D-Saccharose 1000 microg/mL in Methanol', 'alpha-D-Glucopyranosylbeta-D-fructofuranoside', 'CS-0013810', 'S0111', 'Sucrose, Grade I, plant cell culture tested', 'Sucrose, Grade II, plant cell culture tested', 'C00089', 'D00025', 'D70407', 'EN300-126630', 'Sucrose, for molecular biology, >=99.5% (GC)', 'Sucrose|?-D-Fructofuranosyl ?-D-glucopyranoside', 'SR-01000883983', 'Sucrose, NIST(R) SRM(R) 17f, optical rotation', 'J-519846', 'Q4027534', 'SR-01000883983-1', 'Sucrose, for microbiology, ACS reagent, >=99.0%', 'alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranoside', 'Sucrose, British Pharmacopoeia (BP) Reference Standard', 'Sucrose, European Pharmacopoeia (EP) Reference Standard', 'Sucrose, Vetec(TM) reagent grade, RNase and DNase free', 'Z1589255958', '.BETA.-D-FRUCTOFURANOSYL-.ALPHA.-D-GLUCOPYRANOSIDE', 'beta-D-fructofuranosyl-(2&harr;1)-alpha-D-glucopyranoside', 'Sucrose, analytical standard, for enzymatic assay kit SCA20', '.ALPHA.-D-GLUCOPYRANOSIDE, .BETA.-D-FRUCTOFURANOSYL-', 'SUCROSE (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Sucrose, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent', 'Sucrose, BioUltra, for molecular biology, >=99.5% (HPLC)', 'Sucrose, United States Pharmacopeia (USP) Reference Standard', 'Carbon isotopes in sucrose, NIST(R) RM 8542, IAEA-CH-6 sucrose', 'SUCROSE (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'Compressible sugar, United States Pharmacopeia (USP) Reference Standard', 'Sucrose, puriss., meets analytical specification of Ph. Eur., BP, NF', 'WURCS=2.0/2,2,1/[ha122h-2b_2-5][a2122h-1a_1-5]/1-2/a2-b1', '(2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-ylhydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol', '8027-47-2', '8030-20-4', '85456-51-5', '86101-30-6', '87430-66-8', 'A-5', 'Sucrose, BioReagent, suitable for cell culture, suitable for insect cell culture, >=99.5% (GC)', 'Iron sucrose', 'SCHEMBL106974', '(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol iron', '8047-67-4', 'sucrose', 'Iron sucrose', '8047-67-4']"	342.116212	-5.395599999999993	both	mcedrug	pluskal_fda_drugs_5005_M14_id
PAZJSJFMUHDSTF-UHFFFAOYSA-N	PAZJSJFMUHDSTF	C=CCc1ccccc1OCC(O)CNC(C)C	C=CCc1ccccc1OCC(O)CNC(C)C	alprenolol	['alprenolol', '13655-52-2', 'Alpheprol', 'Alfeprol', 'Alprenololum', 'Alfeprol [Russian]', 'Alprenololum [INN-Latin]', '1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol', '(RS)-Alprenolol;dl-Alprenolol', '1-(2-Allylphenoxy)-3-isopropylamino-2-propanol', 'Alprenolol (INN)', '2-Propanol, 1-(o-allylphenoxy)-3-(isopropylamino)-', '2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyl)phenoxy]-', '1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol', 'S-(-)-ALPRENOLOL', '(-)-1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol', 'CHEMBL266195', '122259-67-0', 'DTXSID0045127', 'C15H23NO2', 'CHEBI:51211', '2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyl)phenoxy)-', '877K5MQ27W', 'NSC-759561', 'NCGC00015099-05', 'ALPRENOLOL [INN]', 'Alprenolol [INN:BAN]', 'DTXCID8025127', '{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine', '(RS)-Alprenolol', 'CAS-13655-52-2', 'EINECS 237-140-9', 'Aprenololo', 'Atenenol', 'UNII-877K5MQ27W', 'Alprenolol?', 'Spectrum_000168', 'ALPRENOLOL [MI]', 'Prestwick0_000250', 'Prestwick1_000250', 'Prestwick2_000250', 'Prestwick3_000250', 'Spectrum2_001814', 'Spectrum3_001066', 'Spectrum4_001216', 'Spectrum5_001414', 'ALPRENOLOL,(+)', 'ALPRENOLOL,(-)', 'ALPRENOLOL [MART.]', 'ALPRENOLOL [WHO-DD]', 'Lopac0_000152', 'Oprea1_368995', 'SCHEMBL34636', 'BSPBio_000040', 'BSPBio_002652', 'GTPL563', 'KBioGR_001652', 'KBioSS_000648', '1-(isopropylamino)-3-(2-allylphenoxy)-2-propanol', 'DivK1c_000015', 'SPBio_001827', 'SPBio_002259', 'BPBio1_000044', '(RS)-Alprenolol; dl-Alprenolol', 'BDBM25764', 'KBio1_000015', 'KBio2_000648', 'KBio2_003216', 'KBio2_005784', 'KBio3_001872', 'NINDS_000015', '1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol', 'HMS2089G06', 'BCP29423', 'HY-B1517', 'Tox21_110084', 'MFCD00242735', 'AKOS016376219', 'Tox21_110084_1', 'CCG-204247', 'CS-5734', 'DB00866', 'NSC 759561', 'SDCCGSBI-0050140.P004', 'IDI1_000015', 'NCGC00015099-03', 'NCGC00015099-04', 'NCGC00015099-06', 'NCGC00015099-08', 'NCGC00015099-09', 'NCGC00015099-11', 'NCGC00015099-12', 'NCGC00015099-16', 'NCGC00089741-02', 'NCGC00089741-03', 'NCGC00089741-04', 'MS-23533', 'SBI-0050140.P003', 'AB00053431', 'NS00008745', 'D07156', 'F85411', 'AB00053431-13', 'AB00053431_14', 'A903070', 'L000961', 'Q201370', '1-(2-Allylphenoxy)-3-(isopropylamino)-2-propanol #', 'BRD-A00993607-003-05-5', 'BRD-A00993607-003-15-4', '(RS)-1-(2-allylphenoxy)-3-(isopropylamino)propan-2-ol', '1-[2-(prop-2-en-1-yl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol', '2-PROPANOL, 1-((1-METHYLETHYL)AMINO)-3-)2-(2-PROPENYL)PHENOXY)-', '2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propen-1-yl)phenoxy]-', 'Alprenolol (hydrochloride)', '13707-88-5', 'alprenolol', 'Alprenolol (hydrochloride)', '13707-88-5']	249.172879	1.6356800000000002	positive	mcedrug	pluskal_fda_drugs_5005_M14_id
BDBMLMBYCXNVMC-UHFFFAOYSA-N	BDBMLMBYCXNVMC	CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3c(c4ccccc4cc3)C2(C)C)N(CCCCS(=O)(=O)O)c2c1c1ccccc1cc2	CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2	indocyanine green	['indocyanine green', '3599-32-4', 'Cardiogreen', 'Cardio-Green', 'Foxgreen', 'IC Green', 'sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate', 'IndocyanineGreen', 'MFCD00013078', 'ICG', 'Sodium 4-(2-(7-(1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate', 'Foxgreen;IC Green;Indocyanine green', 'Cardiogreen, for microscopy', 'SCHEMBL16027582', 'MOFVSTNWEDAEEK-UHFFFAOYSA-M', 'AKOS015896404', 'AKOS016010308', 'AS-11023', 'I0535', 'A823083', 'EN300-18525179', 'Q905662', 'Z2587758505', 'Indocyanine green, United States Pharmacopeia (USP) Reference Standard', 'sodium 2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium', 'sodium 4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)-2-benzo[e]indol-3-iumyl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-benzo[e]indolyl]-1-butanesulfonate', 'sodium 4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-benzo[e]indol-3-yl]butane-1-sulfonate', 'indocyanine green', 'Indocyanine green', '3599-32-4']	752.295379	6.985420000000008	positive	mcedrug	pluskal_fda_drugs_5005_M14_id
MINDHVHHQZYEEK-HBBNESRFSA-N	MINDHVHHQZYEEK	CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O	C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	Mupirocin	['Mupirocin', '12650-69-0', 'Pseudomonic acid', 'Bactroban', 'Mupirocine', 'Centany', 'Pseudomonic acid A', 'Bactoderm', 'Mupirocina', 'Mupirocinum', 'Turixin', 'BRL 4910A', 'BRL-4910A', 'trans-Pseudomonic acid', '9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid', 'Bactroban (TN)', 'CHEMBL719', 'NSC-759182', 'CHEBI:7025', 'D0GX863OA5', 'MRC', 'DTXSID0046438', 'MFCD01711620', 'L-talo-Non-2-enonic acid, 5,9-anhydro-2,3,4,8-tetradeoxy-8-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiranyl]methyl]-3-methyl-, 8-carboxyoctyl ester, (2E)-', 'NCGC00164554-03', 'Plasimine', 'mupirocin calcium salt', '80558-54-9', '9-(((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoic acid', 'Mupirocine [French]', 'Mupirocinum [Latin]', 'Mupirocina [Spanish]', 'Bactroban Ointment', '(E)-(2S,3R,4R,5S)-5-((2S,3S,4S,5S)-2,3-Epoxy-5-hydroxy-4-methylhexyl)tetrahydro-3,4-dihydroxy-beta-methyl-2H-pyran-2-crotonic acid, ester with 9-hydroxynonanoic acid', '9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid', 'Centany (TN)', 'Mupirocin Neo-Sensitabs', 'Mupirocin (USP/INN)', 'SR-05000001947', '115074-43-6', 'UNII-D0GX863OA5', '1jzs', 'Mupirocin [USAN:USP:INN:BAN]', 'Mupirocin,(S)', '(E)-(2S,3R,4R,5S)-5-[(2S,3S,4S,5S)-2,3-Epoxy-5-hydroxy-4-methylhexyl]tetrahydro-3,4-dihydroxy-beta-methyl-2H-pyran-2-crotonic acid, ester with 9-hydroxynonanoic acid', '9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyloxy)nonanoic acid', 'mupirocin lithium salt', 'CPD000471888', 'MUPIROCIN [INN]', 'MUPIROCIN [MI]', 'MUPIROCIN [USAN]', 'MUPIROCIN [VANDF]', 'MUPIROCIN [MART.]', 'MUPIROCIN [USP-RS]', 'MUPIROCIN [WHO-DD]', 'SCHEMBL3291', '8-Carboxyoctyl (E)-4-(2S,3R,4R,5S)-5-((2S,3S,4S,5S)-2,3-epoxy-5-hydroxy-4-methylhexyl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)-3-methylcrotonat', 'MLS001074711', 'BIDD:GT0320', 'Mupirocin, Pseudomonic Acid A', 'MUPIROCIN [GREEN BOOK]', 'cid_446596', 'SCHEMBL1027618', 'MUPIROCIN [ORANGE BOOK]', 'Pseudomonic acid A lithium salt', 'DTXCID8026438', 'MUPIROCIN [EP MONOGRAPH]', 'MUPIROCIN [USP IMPURITY]', 'CHEBI:94519', 'GTPL10916', 'MUPIROCIN [USP MONOGRAPH]', 'MINDHVHHQZYEEK-HBBNESRFSA-N', 'HMS2234E20', 'HMS3259L05', 'HMS3712K03', 'Pharmakon1600-01505706', 'HY-B0958', 'Tox21_112183', 'BDBM50290686', 'MFCD11977847', 'NSC759182', 'NSC815348', 'AKOS015994756', 'Mupirocin, >=92% (HPLC), powder', 'CCG-213522', 'DB00410', 'FD12069', 'KS-5137', 'NC00620', 'NSC 759182', 'NSC-815348', 'NCGC00164554-05', 'NCGC00164554-06', 'AS-11580', 'SMR000471888', 'SBI-0206892.P001', 'CAS-12650-69-0', 'M2955', 'NS00005446', 'S4297', 'A11983', 'D01076', 'M-8680', 'AB01563109_01', 'Mupirocin, Antibiotic for Culture Media Use Only', 'EN300-21680763', 'Q413578', 'SR-05000001947-1', 'SR-05000001947-2', 'BRD-K15262564-001-06-9', 'Mupirocin, United States Pharmacopeia (USP) Reference Standard', '(2E)-5,9-ANHYDRO-2,3,4,8-TETRADEOXY-8-(((2S,3S)-3-((1S,2S)-2-HYDROXY-1-METHYLPROPYL)OXIRANYL)METHYL)-3-METHYL-L-TALO-NON-2-ENONIC ACID, 8-CARBOXYOCTYL ESTER', '5,9-Anhydro-2,3,4,8-tetradeoxy-8-[[3-(2-hydroxy-1-methylpropyl)oxiranyl]methyl]-3-methyl-[2E,8[2S,3S(1S,2S)]]-L-talonon-2-enonic acid 8-carboxyoctyl ester', '9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)-tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyloxy)nonanoic acid', '9-((E)-4-{(2S,3R,4R,5S)-3,4-Dihydroxy-5-[(2S,3S)-3-((1S,2S)-2-hydroxy-1-methyl-propyl)-oxiranylmethyl]-tetrahydro-pyran-2-yl}-3-methyl-but-2-enoyloxy)-nonanoic acid', '9-((E)-4-{(2S,3R,4R,5S)-3,4-Dihydroxy-5-[(2S,3S)-3-((1S,2S)-2-hydroxy-1-methyl-propyl)oxiranylmethyl]tetrahydro-pyran-2-yl}-3-methyl-but-2-enoyloxy)nonanoic acid calcium salt', '9-((E)-4-{(2S,3R,4R,5S)-3,4-Dihydroxy-5-[(2S,3S)-3-((1S,2S)-2-hydroxy-1-methyl-propyl)oxiranylmethyl]tetrahydro-pyran-2-yl}-3-methyl-but-2-enoyloxy)nonanoic acid lithium salt', '9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoic acid', '9-(4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)-tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyloxy)nonanoic acid', '9-(4-{3,4-Dihydroxy-5-[3-(2-hydroxy-1-methyl-propyl)-oxiranylmethyl]-tetrahydro-pyran-2-yl}-3-methyl-but-2-enoyloxy)-nonanoic acid (Mupirocin)', '9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3- [(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl] oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid', '9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid', '9-[[(2E)-4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiranyl]methyl]tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl]oxy]nonanoic acid', 'Mupirocin; 9-[[(2E)-4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiranyl]methyl]tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl]oxy]nonanoic acid', 'NONANOIC ACID, 9-((3-METHYL-1-OXO-4-(TETRAHYDRO-3,4-DIHYDROXY-5-((3-(2-HYDROXY-1-METHYLPROPYL)OXIRANYL)METHYL)-2H-PYRAN-2-YL)-2-BUTENYL)OXY)-, (2S-(2.ALPHA.(E),3.BETA.,4.BETA.,5.ALPHA.(2R*,3R*(1R*,2R*))))-', 'Nonanoic acid, 9-((3-methyl-1-oxo-4-(tetrahydro-3,4-dihydroxy-5-((3-(2-hydroxy-1-methylpropyl)oxiranyl)methyl)-2H-pyran-2-yl)-2-butenyl)oxy)-, (2S-(2alpha(E),3beta,4beta,5alpha(2R*,3R*(1R*,2R*))))-', 'rel-9-(((E)-4-((2S,3R,4R,5S)-3,4-Dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoic acid', 'TALO-NON-2-ENONICACID,5,9-ANHYDRO-2,3,4,8-TETRADEOXY-8-[[3-(2-HYDROXY-1-METHYLPROPYL)OXIRANYL]METHYL]-3-METHYL-,8-CARBOXYOCTYLESTER,STEREOISOMER', 'Mupirocin', 'Mupirocin', '12650-69-0']	500.298533	2.5925000000000016	both	mcedrug	pluskal_fda_drugs_5005_M14_id
KQKPFRSPSRPDEB-UHFFFAOYSA-N	KQKPFRSPSRPDEB	CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C	CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C	sumatriptan	['sumatriptan', '103628-46-2', 'Sumatran', 'Sumax', 'Imitrex', 'Imigran', 'Sumatriptanum', 'Sumatriptanum [INN-Latin]', 'GR-43175', '3-(2-(Dimethylamino)ethyl)-N-methyl-1H-indole-5-methanesulfonamide', 'GR 43175X', 'GR 43175', 'UNII-8R78F6L9VO', '1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide', 'Zecuity', 'BRN 6930870', 'TOSYMRA', '8R78F6L9VO', 'AVP825', 'DFN-11', '3-[2-(Dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide', 'DTXSID4023628', 'CHEBI:10650', 'HSDB 7742', 'Tosymra (nasal spray)', 'AVP 825', 'AVP-825', 'N02CC01', '1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide', 'Imitrex (TN)', 'CHEMBL128', 'DFN-11 (SUMATRIPTAN INJECTION)', '1-(3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamide', 'Sumatriptan [USP:INN:BAN]', 'DTXCID303628', '3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide', '(3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide', '1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide', '1H-Indole-5-methanesulfonamide, 3-(2-(dimethylamino)ethyl)-N-methyl-', '1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl-', 'NCGC00095838-01', 'Sumatriptanum (INN-Latin)', 'SUMATRIPTAN (MART.)', 'SUMATRIPTAN [MART.]', 'SUMATRIPTAN (USP-RS)', 'SUMATRIPTAN [USP-RS]', 'Sumatriptan (USP:INN:BAN)', 'SUMATRIPTAN (USP MONOGRAPH)', 'SUMATRIPTAN [USP MONOGRAPH]', 'SMR000596517', 'Imigran (TN)', 'CAS-103628-46-2', '3-(2-(Dimethylamino)ethyl)-N-methylindole-5-methanesulfonamide', 'Sumatriptan (JAN/USP/INN)', '3-[2-(Dimethylamino)ethyl]-N-methy-1H-indole-5-methanesulfonamide', 'Imigran Recovery', '(3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamide', '{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide', '1-(3-(2-dimethylaminoethyl)-1H-indol-5-yl)-N-methyl-methanesulfonamide', '3-(2-(DIMETHYLAMINO)ETHYL)-N-METHY-1H-INDOLE-5-METHANESULFONAMIDE', 'SumatriptanSuccinate', '1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide', 'Sumatriptan- Bio-X', 'SUMATRIPTAN [MI]', 'SUMATRIPTAN [INN]', 'SUMATRIPTAN [JAN]', 'SUMATRIPTAN [HSDB]', 'GTPL54', 'SUMATRIPTAN [VANDF]', 'SCHEMBL1482', 'BSPBio_002304', 'SUMATRIPTAN [WHO-DD]', 'MLS001195659', 'MLS001304742', 'BIDD:GT0248', 'SPECTRUM1505372', 'HY-B0121B', 'SUMATRIPTAN [ORANGE BOOK]', 'HMS2231B21', 'HMS3369A05', 'AMY17769', 'BCP02237', 'Tox21_111528', 'BDBM50005835', 'AKOS015894924', 'Tox21_111528_1', 'CCG-230331', 'DB00669', 'NCGC00095838-02', 'NCGC00095838-03', 'NCGC00095838-04', 'BS164424', 'SBI-0206837.P001', 'CS-0009565', 'FT-0631027', 'FT-0674779', 'NS00009397', 'C07319', 'C90357', 'D00451', 'EN300-123008', 'AB00698285-12', 'AB00698285-13', 'AB00698285_14', 'AB00698285_15', 'L000584', 'Q416978', 'J-001014', 'BRD-K50938287-001-01-7', '3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulphonamide', '(3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide #', '3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole -5-methanesulphonamide', 'Sumatriptan (succinate)', '103628-48-4', 'sumatriptan', 'Sumatriptan (succinate)', '103628-48-4']	295.135448	0.7833599999999998	positive	mcedrug	pluskal_fda_drugs_5005_M14_id
VLCYCQAOQCDTCN-ZCFIWIBFSA-N	VLCYCQAOQCDTCN	NCCCC(N)(C(=O)O)C(F)F	NCCC[C@](N)(C(=O)O)C(F)F	L-EFLORNITHINE	['L-EFLORNITHINE', '66640-93-5', '(S)-2,5-diamino-2-(difluoromethyl)pentanoic acid', '66640-93-5 (L-isomer)', '(-)-2-Difluoromethylornithine', '(2S)-2,5-diamino-2-(difluoromethyl)pentanoic acid', 'L-Ornithine, 2-(difluoromethyl)-', 'C780YUS9YI', '(S)-eflornithine', 'L-DFMO', 'L-a-difluoromethylornithine', 'EFLORNITHINE, (S)-', 'SCHEMBL60698', 'BIDD:GT0723', 'CHEMBL222838', 'HY-B0744C', '(+)-alpha-difluoromethylornithine', 'DTXSID00880061', 'L-RMI71782', 'BCP13795', 'BDBM50487426', 'AKOS030607731', 'DB03856', 'CS-0083702', 'NS00099035', 'Q27094728', 'L-Eflornithine (monohydrochloride)', '69955-42-6', 'L-EFLORNITHINE', 'L-Eflornithine (monohydrochloride)', '69955-42-6']	182.086684	-0.2274999999999994	positive	mcedrug	pluskal_fda_drugs_5005_M14_id
PPRRDFIXUUSXRA-UHFFFAOYSA-N	PPRRDFIXUUSXRA	O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1	O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1	Flibanserin	['Flibanserin', '167933-07-5', 'Bimt-17', 'Addyi', 'Bimt 17', 'Ectris', 'Girosa', 'BIMT 17 BS', 'BIMT-17-BS', '1-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-1H-benzo[d]imidazol-2(3H)-one', 'Filbanserin.', 'UNII-37JK4STR6Z', '1,3-Dihydro-1-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-2H-benzimidazol-2-one', '37JK4STR6Z', '2H-Benzimidazol-2-one, 1,3-dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-', 'Female Viagra (Street Name)', 'Female Viagra [Street Name]', 'Girosa (proposed trade name)', '1-(2-(4-(3-Trifluoromethylphenyl)piperazin-1-yl)ethyl)benzimidazol(1H)-2-one', 'CHEBI:90865', 'HSDB 8278', '3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one', '1-(2-(4-alpha,alpha,alpha-Trifluoro-m-tolyl)-1-piperazinyl)ethyl)-2-benzimidazolinone', '1-(2-(4-(alpha,alpha,alpha-Trifluoro-m-tolyl)-1-piperazinyl)ethyl)-2-benzimidazolinone', 'FLIBANSERIN (MART.)', 'FLIBANSERIN [MART.]', 'Flibanserin [USAN]', '1-(2-(4-alpha,alpha,alpha-Trifluoro-m-tolyl)-1-(piperazinyl)ethyl)-2-benzimidazolinone', 'Flibanserin [USAN:INN]', 'flibanserina', 'flibanserinum', 'Flibanserine', 'Female Viagra', '1-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-1,3-dihydro-2H-benzimidazol-2-one', '1-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1,3-dihydro-2H-benzimidazol-2-one', 'Addyi (TN)', 'FLIBANSERIN [MI]', 'FLIBANSERIN [INN]', 'Flibanserin (USAN/INN)', 'BIMT-17BS', 'FLIBANSERIN [WHO-DD]', 'SCHEMBL247579', 'CHEMBL231068', 'GTPL8182', 'DTXCID8090936', 'FLIBANSERIN [ORANGE BOOK]', 'G02CX02', 'PPRRDFIXUUSXRA-UHFFFAOYSA-N', 'HMS3885K21', 'BCP02131', 'EX-A2807', 'HY-A0095', 'BDBM50476735', 'MFCD00918402', 's3716', 'AKOS005146139', 'Flibanserin; BIMT-17; BIMT-17BS', 'AM84577', 'CCG-268528', 'CS-4671', 'DB04908', 'NCGC00386567-01', 'NCGC00386567-02', 'NCGC00386567-03', 'F1239', 'NS00098772', 'D02577', 'A810922', 'EN300-18167232', 'L001463', 'Q415996', '1-[2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethyl]benzimidazol-[1H]-2-one', '3-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-1H-benzimidazol-2-one', '1-(2-(4-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-1-PIPERAZINYL)ETHYL)-2-BENZIMIDAZOLINONE', '1-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', '2H-Benzimidazol-2-one, 1,3-dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-; BIMT 17; BIMT 17BS; Flibanserin', 'Flibanserin', 'Flibanserin', '167933-07-5']	390.166746	3.206750000000002	positive	mcedrug	pluskal_fda_drugs_5005_M14_id
JLPULHDHAOZNQI-ZTIMHPMXSA-O	JLPULHDHAOZNQI	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	1-Palmitoyl-2-linoleoyl-glycero-3-phosphocholine	['1-Palmitoyl-2-linoleoyl-glycero-3-phosphocholine', 'SCHEMBL12313556', '2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium', 'PD062263', 'NS00073029', 'LECITHIN', '8002-43-5', 'Soybean phospholipid', '17708-90-6', '1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine', 'Soybean lecithin', '1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine', 'PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE', 'Phosphatidylcholine(16:0/18:2w6)', 'PC(16:0/18:2(9Z,12Z))', 'PC(16:0/18:2n6)', '1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine', '6UCA7I41S8', '[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate', 'L-alpha-Lecithin', 'Phosphatidylcholine(16:0/18:2)', 'GPCho(16:0/18:2)', '1,2-Diacyl-sn-glycero-3-phosphocholine', '1-Palmitoyl-2-linoleoyl-sn-glycero-phosphatidylcholine', '1-Palmitoyl-2-linoleoyl-3-sn-glycerophosphatidylcholine', 'Azolectin', 'PC 34:2', '3,5,8-Trioxa-4-phosphahexacosa-17,20-dien-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-(((1-oxohexadecyl)oxy)methyl)-, inner salt, 4-oxide, (7R,17Z,20Z)-', 'PC(16:0/18:2)', 'Lecithin, bovine', 'Lecithin, Refined', 'LMGP01010594', 'from soybean,>98%', 'Phosphatidylserine Powder', 'UNII-6UCA7I41S8', '1-palmitoyl-2-linoleoyl-GPC', 'L-alpha-1-Palmitoyl-2-linoleoylphosphatidylcholine', 'SCHEMBL234615', 'CHEBI:73002', 'GPCho(16:0/18:2omega6)', 'JLPULHDHAOZNQI-ZTIMHPMXSA-N', 'PC(16:0/18:2omega6)', 'DTXSID301334203', 'L-alpha-Phosphatidylcholine, 90%', 'HY-B2235', 'MFCD00082428', 'MFCD00131449', '1-16:0-2-18:2-phosphatidylcholine', 'CS-7874', 'DB02306', 'FS-8120', 'Phosphatidylcholine(16:0/18:2omega6)', '1-palmitoyl-2-linoleoyl-phosphatidylcholine', 'GPC(16:0/18:2)', 'phosphatidylcholine 16:0/18:2(9Z,12Z)', '1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)', '16:0-18:2-PC', 'Soy PC, L-alpha-phosphatidylcholine (Soy), powder', '1-Palmitoyl-2-linoleoyl-sn-glycerophosphatidylcholine', 'Q27105002', 'Soy PC, L-alpha-phosphatidylcholine (Soy), chloroform', 'L-.ALPHA.-1-PALMITOYL-2-LINOLEOYLPHOSPHATIDYLCHOLINE', 'Heart PC, L-alpha-phosphatidylcholine (Heart, Bovine), powder', '16:0-18:2 PC, 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine, chloroform', '16:0-18:2 PC, 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine, powder', '2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphocholine, >=97% (GC), >=99% (TLC)', '(2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium', '(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate', '(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate', '(R)-2-(((9Z,12Z)-Octadeca-9,12-dienoyl)oxy)-3-(palmitoyloxy)propyl (2-(trimethylammonio)ethyl) phosphate', '(R)-2-((9Z,12Z)-Octadeca-9,12-dienoyloxy)-3-(palmitoyloxy)propyl (2-(trimethylammonio)ethyl) phosphate', '1-Palmitoyl-2-linoleoyl-glycero-3-phosphocholine', 'Lecithin', '8002-43-5']	758.569432	11.575999999999988	missing	mcedrug	pluskal_fda_drugs_5005_M15_id
WOZSCQDILHKSGG-UHFFFAOYSA-N	WOZSCQDILHKSGG	CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C	CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C	ADEFOVIR DIPIVOXIL	"['ADEFOVIR DIPIVOXIL', '142340-99-6', 'Hepsera', 'Preveon', 'Adefovir pivoxil', 'bis-POM PMEA', 'GS-0840', 'GS 0840', 'GS 840', 'Adefovir di(pivaloyloxymethyl) ester', 'GS-840', 'Adefovir dipivoxil [USAN]', '[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate', '9-(2-((Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)ethyl)adenine', 'DTXSID5046487', 'UNII-U6Q8Z01514', '9-(2-((-Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)ethyl)adenine', 'Adefovir pivoxil (JAN)', '(((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphinylidene)bis(oxymethylene) 2,2-dimethylpropanoate', 'Adefovir dipivoxil (USAN)', 'U6Q8Z01514', 'Propanoic acid, 2,2-dimethyl-, (((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphinylidene)bis(oxymethylene) ester', 'DTXCID3026487', 'CHEBI:31175', 'adefovir depivoxil', 'MFCD00869897', '((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonic acid, diester with hydroxymethyl pivalate', '((((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphoryl)bis(oxy))bis(methylene) bis(2,2-dimethylpropanoate)', 'NCGC00164624-01', 'Adefovirdipivoxl', 'ADEFOVIR PIVOXIL [JAN]', '9-(2[bis(Pivaloyloxymethoxy)phosphorylmethoxy]ethyl)adenine', '9-[2-[Bis(pivaloyloxymethoxy)phosphorylmethoxy]ethyl]adenine', 'ADEFOVIR DIPIVOXIL (MART.)', 'ADEFOVIR DIPIVOXIL [MART.]', 'YouHeDing', 'Adefovir dipivoxyl', '[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}({[(2,2-dimethylpropanoyl)oxy]methoxy})phosphoryl)oxy]methyl 2,2-dimethylpropanoate', 'Bis(pom)PMEA', 'SMR002530072', 'Hepsera (TM)', 'Hepsera (TN)', 'Piv2PMEA', 'CAS-142340-99-6', 'Bis(POM)-PMEA', 'adefovir-dipivoxil', '(((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphoryl)bis(oxymethanediyl) bis(2,2-dimethylpropanoate)', '({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphoryl)bis(oxymethanediyl) bis(2,2-dimethylpropanoate)', '[[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid, diester with hydroxymethyl pivalate', 'Adefovir dipivoxil- Bio-X', 'CHEMBL922', 'SCHEMBL29729', 'MLS003915635', 'MLS004774124', 'Bis(pivaloyloxymethyl)-9-(2-phosphonylmethoxyethyl)adenine', 'ADEFOVIR DIPIVOXIL [VANDF]', 'BCPP000434', 'HMS3604F09', 'HMS3655I04', 'ADEFOVIR DIPIVOXIL [WHO-DD]', 'BCP22959', 'HY-B0255', 'Tox21_112243', 'BDBM50248359', 's1718', 'ADEFOVIR DIPIVOXIL [EMA EPAR]', 'Adefovir Dipivoxil (Preveon, Hepsera)', 'AKOS005145737', 'Tox21_112243_1', 'AB07592', 'AC-1693', 'BCP9000232', 'CCG-269700', 'DB00718', 'GS-3604', 'ADEFOVIR DIPIVOXIL [ORANGE BOOK]', 'NCGC00164624-02', 'NCGC00164624-03', 'NCGC00164624-11', '""Adefovir Dipivoxil (Preveon, Hepsera)""', 'BA164139', 'BCP0726000157', 'FT-0631164', 'NS00005343', 'SW219933-1', 'D01655', 'AB01274706-01', 'AB01274706_02', 'A807894', 'ADEFOVIR DI(PIVALOYLOXYMETHYL) ESTER [MI]', 'Adefovir dipivoxil 100 microg/mL in Acetonitrile', 'SR-01000931258', 'Q-101927', 'SR-01000931258-2', 'BRD-K96159438-001-03-0', 'Z1546616202', 'Adefovir dipivoxil, Antibiotic for Culture Media Use Only', 'Bis(2,2-dimethylpropanonyloxymethyl) (2-(6-amino-9H-purin-9-yl)ethoxymethyl)phosphate', '((((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphoryl)-bis(oxy))bis(methylene) bis(2,2-dimethylpropanoate)', '(((2-(6-AMINO-9H-PURIN-9-YL)ETHOXY)METHYL)PHOSPHORYL)BIS(OXY)BIS(METHYLENE) BIS(2,2-DIMETHYLPROPANOATE)', '2,2-dimethylpropanoic acid [2-(6-aminopurin-9-yl)ethoxymethyl-[(2,2-dimethyl-1-oxopropoxy)methoxy]phosphoryl]oxymethyl ester;Adefovir dipivoxyl', 'ADEFOVIR DIPIVOXIL', 'Adefovir dipivoxil', '142340-99-6']"	501.19885	1.8934699999999995	positive	mcedrug	pluskal_fda_drugs_5005_M15_id
NJMYODHXAKYRHW-BLLMUTORSA-N	NJMYODHXAKYRHW	OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	OCCN1CCN(CC/C=C2\c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1	FLUPENTHIXOL	['FLUPENTHIXOL', 'Flupentixol', 'trans-flupenthixol', 'trans-Flupentixol', '(E)-Flupenthixol', '53772-85-3', 'beta-Flupenthixol', 'Flupentiol', 'trans-(E)-Flupentixol', 'FLUPENTIXOLE', 'Flupentixol, (E)-', '2709-56-0', 'E-flupenthixol', 'E-Flupentixol', '.beta.-flupenthixol', '2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol', '895OJP78MJ', 'Flupenthixol, Beta', '1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, (E)-', 'FLUPENTHIXOL, Alpha', 'trans-(E)-Flupentixol Dihydrochloride', 'EINECS 258-759-0', 'Flupentixol hydrochloride', '1-Piperazineethanol, 4-[(3E)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-', '1-PIPERAZINEETHANOL, 4-((3E)-3-(2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE)PROPYL)-', 'trans(E)Flupenthixol', 'Lopac-F-114', '(E)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol', 'UNII-895OJP78MJ', 'GTPL968', 'CHEMBL42055', 'SCHEMBL145726', 'SCHEMBL414352', 'BDBM86722', 'CHEBI:93235', 'DTXSID50110027', '(Z)-2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol', 'BDBM50026957', 'HY-15856A', 'NSC_17012', 'PDSP1_001542', 'PDSP1_001543', 'PDSP2_001526', 'PDSP2_001527', 'AKOS003588967', 'AKOS040744837', '(E)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazine-1-ethanol', 'NCGC00015425-01', 'NCGC00015425-02', '1ST11374', 'CAS-2413-38-9', 'CAS_53772-82-0', 'CAS_53772-85-3', 'CS-0017552', 'NS00071833', 'L000188', 'Q27896066', '2-(4-{3-[2-Trifluoromethyl-thioxanthen-(9E)-ylidene]-propyl}-piperazin-1-yl)-ethanol', '2-{4-[3-(2-Trifluoromethyl-thioxanthen-9-ylidene)-propyl]-piperazin-1-yl}-ethanol', '(cis) 2-{4-[3-(2-Trifluoromethyl-thioxanthen-9-ylidene)-propyl]-piperazin-1-yl}-ethanol(Flupentixol)', '(trans-flupenthixol)2-{4-[3-(2-Trifluoromethyl-thioxanthen-9-ylidene)-propyl]-piperazin-1-yl}-ethanol', '4-((3E)-3-(2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE)PROPYL)-1-PIPERAZINEETHANOL', 'FLUPENTHIXOL2-{4-[3-(2-Trifluoromethyl-thioxanthen-9-ylidene)-propyl]-piperazin-1-yl}-ethanol', '51529-02-3', '(E)-Flupentixol dihydrochloride', '(E)-flupentixol', 'Flupenthixol dihydrochloride', 'trans-Flupentixol hydrochloride', 'FLUPENTIXOL DIHYDROCHLORIDE', '3O4NUH2R5R', 'Flupentixol dihydrochloride, (E)-', '2413-38-9', 'Fupentixol dihydrochloride', '2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol dihydrochloride', '1-Piperazineethanol, 4-((3E)-3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, dihydrochloride', '1-Piperazineethanol, 4-((3E)-3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, hydrochloride (1:2)', '1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, dihydrochloride, (E)-', 'UNII-3O4NUH2R5R', 'Flupentixol (dihydrochloride)', 'beta-Flupenthixol hydrochloride', 'SCHEMBL1153165', 'beta-Flupenthixol dihydrochloride', 'SCHEMBL11427109', 'HY-15856B', 'AKOS022186110', '.BETA.-FLUPENTHIXOL HYDROCHLORIDE', '111GE006', 'AS-16887', '.BETA.-FLUPENTHIXOL DIHYDROCHLORIDE', 'CS-0027867', 'G60907', 'Q27896171', '2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol;dihydrochloride', 'FLUPENTHIXOL', 'Flupentixol (dihydrochloride)', '2413-38-9']	434.163969	4.221550000000003	positive	mcedrug	pluskal_fda_drugs_5005_M15_id
HUPFGZXOMWLGNK-UHFFFAOYSA-N	HUPFGZXOMWLGNK	O=C(O)c1c(O)ccc(-c2c(F)cc(F)cc2)c1	O=C(O)c1c(O)ccc(-c2c(F)cc(F)cc2)c1	diflunisal	"['diflunisal', '22494-42-4', 'Dolobid', 'Dolobis', 'Flovacil', 'Fluniget', 'Fluodonil', 'Adomal', 'Flustar', '5-(2,4-Difluorophenyl)salicylic acid', 'Algobid', 'Citidol', 'Noaldol', 'Reuflos', 'Unisal', '5-(2,4-difluorophenyl)-2-hydroxybenzoic acid', 'Diflunisalum', 'MK-647', 'Diflusinal', 'MK 647', '2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acid', ""2',4'-Difluoro-4-hydroxy-3-biphenylcarboxylic acid"", 'Diflunisalum [INN-Latin]', '5-[2,4-Difluorophenyl]salicylic acid', ""[1,1'-Biphenyl]-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-"", ""2',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid"", 'EINECS 245-034-9', 'UNII-7C546U4DEN', 'MFCD00057834', '5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID', 'NSC-756728', 'BRN 2654431', '7C546U4DEN', ""2',4'-Difluoro-4-hydroxy-(1,1'-biphenyl)-3-carboxylic acid"", ""(1,1'-Biphenyl)-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-"", 'DTXSID5022932', 'CHEBI:39669', ""2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'CHEMBL898', 'MLS000028678', 'DTXCID702932', 'Difludol', ""3-BIPHENYLCARBOXYLIC ACID, 2',4'-DIFLUORO-4-HYDROXY-"", 'NSC 756728', '1286107-99-0', 'Diflunisal [USAN:USP:INN:BAN:JAN]', 'NCGC00016765-01', ""2',4'-Difluoro-4-hydroxy[1,1'-biphenyl]-3-carboxylic acid"", 'Dolisal', 'Dolobil', 'SMR000058723', 'CAS-22494-42-4', 'Diflunisalum (INN-Latin)', 'DIFLUNISAL (MART.)', 'DIFLUNISAL [MART.]', 'DIFLUNISAL (USP-RS)', 'DIFLUNISAL [USP-RS]', 'DIFLUNISAL (EP IMPURITY)', 'DIFLUNISAL [EP IMPURITY]', 'DIFLUNISAL (USP IMPURITY)', 'DIFLUNISAL [USP IMPURITY]', 'DIFLUNISAL (USP MONOGRAPH)', 'DIFLUNISAL [USP MONOGRAPH]', 'Diflunisal (USAN:USP:INN:BAN:JAN)', '1FL', 'Dolobid (TN)', 'MK647', 'SR-01000003165', 'Diflunisal (JAN/USP/INN)', 'Prestwick_168', ""2',4'-difluoro-4-hydroxy-biphenyl-3-carboxylic acid"", 'Spectrum_000962', 'DIFLUNISAL [MI]', 'Opera_ID_803', 'DIFLUNISAL [INN]', 'DIFLUNISAL [JAN]', 'Prestwick0_000039', 'Prestwick1_000039', 'Prestwick2_000039', 'Prestwick3_000039', 'Spectrum2_001012', 'Spectrum3_000392', 'Spectrum4_000513', 'Spectrum5_000901', 'DIFLUNISAL [USAN]', 'DIFLUNISAL [VANDF]', 'SCHEMBL4337', 'DIFLUNISAL [WHO-DD]', 'BSPBio_000137', 'BSPBio_002203', 'KBioGR_001085', 'KBioSS_001442', 'MLS001146895', 'BIDD:GT0063', 'DivK1c_000938', 'SPECTRUM1500245', 'SPBio_001163', 'SPBio_002058', 'Diflunisal, analytical standard', 'BPBio1_000151', 'GTPL7162', 'DIFLUNISAL [ORANGE BOOK]', 'HMS502O20', 'KBio1_000938', 'KBio2_001442', 'KBio2_004010', 'KBio2_006578', 'KBio3_001423', 'N02BA11', 'NINDS_000938', 'HMS1568G19', 'HMS1920G10', 'HMS2090C16', 'HMS2091M20', 'HMS2095G19', 'HMS3259G17', 'HMS3712G19', 'HMS3885H10', 'Pharmakon1600-01500245', 'BCP09905', 'Tox21_110598', 'BDBM50240510', 'CCG-40230', 'NSC756728', 's4609', 'AKOS005762917', 'Tox21_110598_1', 'DB00861', 'KS-1346', 'NC00506', 'IDI1_000938', 'NCGC00016765-02', 'NCGC00016765-03', 'NCGC00016765-04', 'NCGC00016765-05', 'NCGC00016765-06', 'NCGC00016765-08', 'NCGC00016765-09', 'NCGC00022783-03', 'NCGC00022783-04', 'HY-18342', 'SY106650', 'SBI-0051347.P003', 'AB00051969', 'CS-0007468', 'D5875', 'FT-0630487', 'NS00009099', 'C01691', 'D00130', 'AB00051969-12', 'AB00051969_13', 'EN300-3232727', 'A816230', ""2',4'-difluoro-4-hydroxybipheny-3-carboxylic acid"", 'J-014739', 'Q2602750', 'SR-01000003165-2', 'SR-01000003165-3', 'BRD-K22031190-001-05-3', 'BRD-K22031190-001-13-7', '5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid;Diflunisal', 'Diflunisal, European Pharmacopoeia (EP) Reference Standard', ""2',4'-Difluoro-4-hydroxy-(1',1-diphenyl)-3-carboxylic acid"", 'Diflunisal, United States Pharmacopeia (USP) Reference Standard', '2 inverted exclamation mark ,4 inverted exclamation mark -Difluoro-4-hydroxybiphenyl-3-carboxylic Acid', 'diflunisal', 'Diflunisal', '22494-42-4']"	250.044151	2.13846	negative	mcedrug	pluskal_fda_drugs_5005_M15_id
PUFQVTATUTYEAL-UHFFFAOYSA-N	PUFQVTATUTYEAL	CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1	CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1	dibucaine	['dibucaine', 'Cinchocaine', '85-79-0', 'Nupercaine', 'Nupercainal', 'Dermacaine', 'Dibucaine Base', 'Dibucain', 'Sovcaine', 'Percamine', 'Cinchocainum', 'Cincocainio', 'Dibucainum', 'Cincainum', 'Cincocaina', 'Cincain', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide', 'Dibucaine [USP]', '2-Butoxyquinoline-4-carboxylic acid diethylaminoethylamide', '2-butoxy-N-(2-(diethylamino)ethyl)quinoline-4-carboxamide', 'Dibucaine (USP)', 'Cinchocainum [INN-Latin]', 'Cincocainio [INN-Spanish]', '2-Butoxy-N-(2-(diethylamino)ethyl)cinchoninamide', '2-Butoxy-N-(beta-diethylaminoethyl)cinchoninamide', '2-N-Butoxy-N-(2-diethylaminoethyl)cinchoninamide', 'N-(2-(Diethylamino)ethyl)-2-butoxycinchoninamide', 'alpha-Butyloxycinchoninic acid diethylethylenediamide', 'NSC 159055', 'alpha-Butyloxycinchonic acid-gamma-diethylethylenediamine', 'HSDB 3312', 'UNII-L6JW2TJG99', 'EINECS 201-632-1', 'L6JW2TJG99', '2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide', 'Cinchocaine (INN)', 'Cinchocaine [INN]', 'NSC-159055', '4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-', 'BRN 0275489', 'DTXSID3045271', 'CHEBI:247956', '4-Quinolinecarboxamide, 2-butoxy-N-(2-(diethylamino)ethyl)-', '2-Butoxy-N-[2-(diethylamino)ethyl]cinchoninamide', '2-butoxy-N-(alpha-diethylaminoethyl)cinchoninamide', '2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide', 'Cinchoninamide, 2-butoxy-N-(2-(diethylamino)ethyl)-', 'MLS000028425', 'DTXCID1025271', '2-butoxy-N-(2-diethylaminoethyl)cinchoninamide', '4-22-00-02284 (Beilstein Handbook Reference)', 'N-[2-(Diethylamino)ethyl]-2-butoxycinchoninamide', 'MFCD00047595', 'NSC159055', 'CAS-85-79-0', 'Nupercainal (VAN)', 'Cincocaina [DCIT]', 'NCGC00016338-01', 'SMR000058391', 'Cinchocainum (INN-Latin)', 'Cincocainio (INN-Spanish)', 'CINCHOCAINE (MART.)', 'CINCHOCAINE [MART.]', '2-Butoxy-N-(.beta.-diethylaminoethyl)cinchoninamide', '.alpha.-Butyloxycinchoninic acid diethylethylenediamide', 'Cinchoninamide, 2-butoxy-N-[2-(diethylamino)ethyl]-', 'DIBUCAINE (USP IMPURITY)', 'DIBUCAINE [USP IMPURITY]', 'DIBUCAINE (USP MONOGRAPH)', 'DIBUCAINE [USP MONOGRAPH]', '2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-4-QUINOLINECARBOXAMIDE', '4-QUINOLINECARBOXAMIDE, 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)', 'Nupercaine (TN)', 'Cinchocaine(Dibucaine)', '2-butoxy-N-(2-diethylaminoethyl)quinoline-4-carboxamide', 'SR-01000003037', 'Dibucaine 1%', 'Prestwick_164', 'Spectrum_000928', 'Opera_ID_192', 'DIBUCAINE [MI]', 'DIBUCAINE [HSDB]', 'Prestwick0_000076', 'Prestwick1_000076', 'Prestwick2_000076', 'Prestwick3_000076', 'Spectrum2_001001', 'Spectrum3_000384', 'Spectrum4_000505', 'Spectrum5_000865', 'DIBUCAINE [VANDF]', 'CHEMBL1086', 'SCHEMBL34473', 'BSPBio_000291', 'BSPBio_002167', 'CINCHOCAINE [WHO-DD]', 'KBioGR_001049', 'KBioSS_001408', 'MLS001148085', 'DivK1c_000332', 'SPBio_001121', 'SPBio_002212', 'BPBio1_000321', 'cid_521951', 'GTPL7159', 'SCHEMBL23412539', 'BDBM48532', 'KBio1_000332', 'KBio2_001408', 'KBio2_003976', 'KBio2_006544', 'KBio3_001387', 'C05AD04', 'D04AB02', 'N01BB06', 'S01HA06', 'S02DA04', 'NINDS_000332', 'PUFQVTATUTYEAL-UHFFFAOYSA-N', 'Cvs Hemorrhoidal Topical Analgesic', 'HMS1568O13', 'HMS2095O13', 'HMS2233F03', 'HMS3370I12', 'HMS3712O13', 'HMS3886I10', 'HY-B0552', 'Tox21_110381', 's5534', 'AKOS015897110', 'Tox21_110381_1', 'AC-2093', 'CCG-220076', 'DB00527', 'IDI1_000332', 'NCGC00016338-02', 'NCGC00016338-03', 'NCGC00016338-04', 'NCGC00016338-05', 'NCGC00016338-06', 'NCGC00016338-07', 'NCGC00016338-10', 'WLN: T66 BNJ CO4 EVM2N2&2', 'AS-17426', 'SY107339', 'SBI-0051340.P003', 'AB00053453', 'Dibucaine Topical Anesthetic 1% Hemorrhoidal', 'FT-0603086', 'NS00010344', 'C07879', 'D00733', 'AB00053453_24', 'AB00053453_25', 'EN300-18536764', 'Q417603', 'Q-100863', 'SR-01000003037-6', 'BRD-K99121711-001-03-5', 'BRD-K99121711-003-02-3', 'BRD-K99121711-003-12-2', '2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide #', '2-butoxy-N-[2-(diethylamino)ethyl]cinchoninamide;hydrochloride', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboximidic acid', '4-QUINOLINECARBOXAMIDE, 2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL-', '2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide;hydrochloride', '2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide;hydrochloride', 'QUINOLINE,2-BUTOXY,4-CARBOXY,(N-TRIETHYLAMINO) AMIDE   CINCHOCAIN', 'InChI=1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24', 'dibucaine', 'Dibucaine', '85-79-0']	343.225977	2.53976	positive	mcedrug	pluskal_fda_drugs_5005_M15_id
FIADGNVRKBPQEU-UHFFFAOYSA-N	FIADGNVRKBPQEU	CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1	CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1	Pizotifen	['Pizotifen', '15574-96-6', 'PIZOTYLINE', 'Sandomigran', 'Litec', 'Sandomygran', 'BC-105', 'Pizotyline [USAN]', 'Pizotifenum', 'Pizotifene', 'Pizotifeno', 'BC 105', 'Pizotifan', '4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine', 'Pizotifen [INN]', '4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine', 'MFCD00864192', 'Piperidine, 4-(9,10-dihydro-4H-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)-1-methyl-', 'Piperidine, 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methyl-', 'DTXSID6023490', 'CHEBI:50212', '0BY8440V3N', 'Pizotifen (INN)', 'Sanomigran', 'Pizotyline (USAN)', 'NCGC00163169-01', 'Sandomigran (TN)', '4-(9,10-Dihydro-4H-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)-1-methylpiperidine', '1-methyl-4-{6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine', 'DTXCID803490', 'Pizotifene [INN-French]', 'Pizotifenum [INN-Latin]', 'Pizotifeno [INN-Spanish]', 'CAS-15574-96-6', 'EINECS 239-632-9', 'BRN 0753534', 'Pizotylline', 'Sandomigram', 'Sanmigran', 'UNII-0BY8440V3N', 'Pizotifen?', '4-[9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene]-1-methylpiperidine', 'PIZOTYLINE [MI]', 'Biomol-NT_000102', 'GTPL93', 'PIZOTIFEN [MART.]', 'PIZOTIFEN [WHO-DD]', 'Oprea1_684518', 'SCHEMBL44122', 'MLS006011927', 'Pizotyline maleate (Salt/Mix)', 'BPBio1_001391', 'CHEMBL294951', 'Pizotifen, >=98% (HPLC)', 'BDBM82088', 'BCP14794', 'HY-B0115', 'Tox21_112024', 'NSC_27400', 'PDSP1_001602', 'PDSP2_001586', 's5770', 'AKOS005612964', 'Tox21_112024_1', 'CS-1870', 'DB06153', 'SB43212', 'NCGC00163169-02', 'NCGC00163169-03', 'NCGC00163169-05', '1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine', 'AC-11996', 'AS-13328', 'BP164276', 'Pizotyline; 4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine', 'SMR004703517', 'SY053157', 'SBI-0206788.P001', 'CAS_15574-96-6', 'AB00514749', 'FT-0637249', 'FT-0655575', 'NS00007697', 'P2344', 'D05523', 'T71852', 'AB00514749_11', 'AB00514749_12', 'EN300-7361887', 'L000722', 'Q413784', 'W-108016', 'BRD-K75958195-001-01-7', 'BRD-K75958195-037-03-7', 'BRD-K75958195-037-04-5', '4-(9,10-dihydro-1-thiabenzo[f]azulen-4-ylidene)-1-methylpiperidine', '4-Oxo-9,10-dihydro-4H-benzo(4,5) cyclohepto(1,2,b)thiophene', '1-methyl-4-(6-thiatricyclo[8.4.0.0^{3,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine', '1-methyl-4-{6-thiatricyclo[8.4.0.0,3,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine', '1-methyl-4-{6-thiatricyclo[8.4.0.0?,?]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}piperidine', '1-methyl-4-{6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}piperidine', '4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine (C4H6O5)', 'Pizotifen', 'Pizotifen', '15574-96-6']	295.139471	4.155360000000004	positive	mcedrug	pluskal_fda_drugs_5005_M15_id
PAJMKGZZBBTTOY-ZFORQUDYSA-N	PAJMKGZZBBTTOY	CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21	CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3	Treprostinil	['Treprostinil', '81846-19-7', 'Remodulin', 'Uniprost', 'Rumodolin', 'Tyvaso', 'LRX-15', 'UT-15', '15AU81', 'Orenitram', 'treprostinilo', 'treprostinilum', 'Treprostinil free acid', 'LRX 15', 'Tresprostinil', 'Trevyent', 'CHEBI:50861', 'Tyvaso dpi', 'UNII-RUM6K67ESG', 'RUM6K67ESG', '15-AU-81', 'L-606', '2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetic acid', 'LRX -15', '81846-19-7 (free acid)', '((1R,2R,3aS,9aS)-2-hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cylopent(b)naphthalen-5-yl)oxy)acetate', '2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid', 'L606', 'TREPROSTINIL (MART.)', 'TREPROSTINIL [MART.]', 'Treprostinil [USAN:INN]', 'Remodulin (TN)', '2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid', 'Acetic acid, ((2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-(3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, (1R-(1alpha(S*),2beta,3aalpha,9aalpha))-', 'ACETIC ACID,(((1R,2R,3AS,9AS)-2,3,3A,4,9,9A-HEXAHYDRO-2-HYDROXY-1-((3S)-3-HYDROXYOCTYL)-1H-BENZ(F)INDEN-5-YL)OXY)-', 'U 62840', '[(1R,2R,3aS,9aS)-2-Hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cylopent[b]naphthalen-5-yl]oxy]acetate', 'U-62,840', 'TREPROSTINIL [MI]', 'TREPROSTINIL [INN]', 'TREPROSTINIL [JAN]', 'TREPROSTINIL [USAN]', 'TREPROSTINIL [VANDF]', 'Treprostinil pound>>UT-15', 'TREPROSTINIL [WHO-DD]', '15AU', 'GTPL5820', 'SCHEMBL4349618', 'Treprostinil (JAN/USAN/INN)', 'CHEMBL1237119', 'B01AC21', 'DTXSID901021654', 'HMS3648G07', 'TREPROSTINIL [ORANGE BOOK]', 'AMY22230', 'BCP10253', 'EX-A1414', 'BDBM50594971', 'MFCD00888847', 'TREPROSTINIL PHOSPHATE [USAN]', 'AKOS027470173', 'CS-7872', 'DB00374', 'NCGC00343944-03', '({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid', '2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]acetic Acid', 'AC-30207', 'AS-56364', '1ST163641', 'HY-100441', 'NS00006899', 'D06213', 'EN300-19768672', 'SR-01000946210', 'Q3495231', 'SR-01000946210-1', 'BRD-K19706299-001-01-4', '(((1R,2R,3aS,9aS)-2-Hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta(b)naphthalen-5-yl)oxy)acetic  acid', '[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-[(S)-3-hydroxyoctyl]-1H-benzo[f]indene-5-yl]oxy]acetic acid', '[[(1R,2R,3aS,9aS)-2,3,4,9,9a-Hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]acetic acid', '2-((1r,2r,3as,9as)-2-hydroxy-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalen-5-yloxy)acetic acid', '2-[[(1R,2R,3aS,9aS)-2,3,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]-acetic acid', '2-[[(2R,3R,3aS,9aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-8-yl]oxy]acetic acid', 'Acetic acid, (((1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-', 'Treprostinil', 'Treprostinil', '81846-19-7']	390.240624	3.011370000000001	both	mcedrug	pluskal_fda_drugs_5005_M15_id
FDKXTQMXEQVLRF-ZHACJKMWSA-N	FDKXTQMXEQVLRF	CN(C)N=Nc1c(C(N)=O)[nH]cn1	CN(C)/N=N/c1c(C(N)=O)[nH]cn1	dacarbazine	['dacarbazine', 'DTIC', '4342-03-4', 'DTIC-Dome', 'Deticene', 'Biocarbazine R', 'Biocarbazine', 'Decarbazine', 'ICDMT', 'ICDT', 'Dacarbazinum', 'Dacarbasine', 'Dicarbazine', '5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide', '5-(3,3-Dimethyltriazeno)imidazole-4-carboxamide', 'Imidazole carboxamide', 'NSC-45388', 'NSC45388', '(Dimethyltriazeno)imidazolecarboxamide', '5-(Dimethyltriazeno)imidazole-4-carboxamide', 'Di-me-triazenoimidazolecarboxamide', 'NCI-C04717', '4-(3,3-Dimethyl-1-triazeno)imidazole-5-carboxamide', '7GR28W0FJI', 'NSC 45388', 'DTIE', '1H-imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)-', '4-(5)-(3,3-Dimethyl-1-triazeno)imidazole-5(4)-carboxamide', '4-(Dimethyltriazeno)imidazole-5-carboxamide', 'NCI C04717', 'Dacarbazinum [INN-Latin]', 'Dacarbazino [INN-Spanish]', 'MFCD00057167', 'Dtic-Dome (TN)', 'DTXCID20369', 'Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-', 'DTXSID0020369', '4-[(1E)-3,3-Dimethyltriaz-1-en-1-yl]-1H-imidazole-5-carboxamide', '5-(3,3-Dimethyl-1-triazenyl)imidazole-4-carboxamide', '4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxamide', 'NCGC00091861-01', 'Dacatic', 'DACARBAZINE (IARC)', 'DACARBAZINE [IARC]', 'dacarbazina', 'DACARBAZINE (MART.)', 'DACARBAZINE [MART.]', 'DACARBAZINE (USP-RS)', 'DACARBAZINE [USP-RS]', '5- (3,3-Dimethyl-1-triazenyl) imidazole-4-carboxamide', '5-(dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide', 'HSDB 3219', 'Dacarbazino', 'DACARBAZINE (EP MONOGRAPH)', 'DACARBAZINE [EP MONOGRAPH]', 'DACARBAZINE (USP MONOGRAPH)', 'DACARBAZINE [USP MONOGRAPH]', '5-[(1E)-dimethyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide', '750512-03-9', 'CAS-4342-03-4', 'Dimethyl Triazeno Imidazole Carboxamide', 'Carboxamide, Dimethyl Imidazole', 'Imidazole Carboxamide, Dimethyl', 'SR-05000001598', 'Dacarbazin', 'Dakarbazin', '5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide', 'Asercit', 'Detimedac', 'Fauldetic', 'CCRIS 190', 'Dacarbazine (JAN/USP/INN)', 'dtic-aome', '5-(Dimethyltriazeno)imidazole-4-carboximide', 'Dacarbazine-DTIC', '(E)-Dacarbazine', 'Dimethyltriazenoimidazolecarboxamide', 'Dacarbazina Almirall', 'EINECS 224-396-1', '4(5)-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide', '5(or 4)-(dimethyltriazeno)imidazole-4(or 5)-carboxamide', '5-(3,3-Dimethyl-1-triazenyl)-1H-imidazole-4-carboxamide', '(5E)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide', '4(5)-(3,3-Dimethyl-1-triazeno)imidazole-5(4)-carboxamide', 'AI3-52825', 'DACARBAZINE [MI]', '4-(or 5)-(3,3-Dimethyl-1-triazeno)imidazole-5(or 4)-carboxamide', 'DACARBAZINE [INN]', 'DACARBAZINE [JAN]', 'Dacarbazine (DTIC-Dome)', 'DACARBAZINE [HSDB]', 'DACARBAZINE [USAN]', 'CHEMBL476', 'UNII-7GR28W0FJI', 'DACARBAZINE [VANDF]', 'SCHEMBL5560', 'SCHEMBL5561', 'DACARBAZINE [WHO-DD]', 'DACARBAZINE [WHO-IP]', 'SPECTRUM1500218', 'SCHEMBL1014331', 'Carboxamide, 5-(3,3-dimethyl-1-triazeno)imidazole-4-', 'CHEBI:94587', 'HMS501A08', 'DACARBAZINE [ORANGE BOOK]', 'Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)-', 'L01AX04', 'CHEBI:177836', 'BDBM233149', 'HMS2090A20', 'HMS2091I20', 'Pharmakon1600-01500218', 'DACARBAZINUM [WHO-IP LATIN]', 'HY-B0078', 'Tox21_111171', 'Tox21_201010', 'CCG-35381', 'CCG-36068', 'CCG-40272', 'Imidazole-4(or 5)-carboxamide, 5(or 4)-(3,3-dimethyl-1-triazeno)-', 'NSC759610', 'NSC799994', 's1221', 'Imidazole Carboxamide Dimethyltriazeno', 'WLN: T5M CNJ DVZ ENUNN1&1', 'AKOS005220502', 'AKOS015850745', 'AKOS026750028', 'Dimethyl Triazeno Imidazol Carboxamide', 'dimethyl-triazeno-imidazole carboxamide', 'Dimethyl-triazeno-imidazole-carboximide', 'Tox21_111171_1', 'CS-1772', 'DB00851', 'KS-5186', 'NSC-759610', 'NSC-799994', 'Dacarbazine [USAN:USP:INN:BAN:JAN]', 'Dimethyl (triazeno) imidazolecarboxamide', 'NCGC00091861-02', 'NCGC00091861-03', 'NCGC00091861-04', 'NCGC00091861-05', 'NCGC00091861-07', 'NCGC00188955-01', 'NCGC00258563-01', '94361-71-4', 'SBI-0051328.P003', 'WR-139007', 'C06936', 'Carboxamide,3-dimethyl-1-triazeno)imidazole-4-', 'D00288', 'EN300-7357020', 'Imidazole-4-carboxamide,3-dimethyl-1-triazeno)-', 'A826278', 'SR-05000001598-1', 'SR-05000001598-3', 'W-106228', '1H-Imidazole-4-carboxamide,3-dimethyl-1-triazenyl)-', '4-[(E)-dimethylaminoazo]-1H-imidazole-5-carboxamide', 'BRD-K35520305-001-04-5', 'BRD-K35520305-001-07-8', '(5E)-5-(dimethylaminohydrazono)imidazole-4-carboxamide', '(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide', 'Imidazole-4(or 5)-carboxamide,3-dimethyl-1-triazeno)-', 'Z2289761610', '5-(3,3-Dimethyltriaz-1-enyl)-1H-imidazole-4-carboxamide', '5-(3-3-dimethyl-1-triazenyl)-1H-imidazole-4-carboxamide', 'Dacarbazine, British Pharmacopoeia (BP) Reference Standard', 'Dacarbazine, European Pharmacopoeia (EP) Reference Standard', '(5E)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide', '4-(or 5)-(3,3-Dimethyl-1-triazeno)imidazole-5(or  4)-carboxamide', 'Dacarbazine, United States Pharmacopeia (USP) Reference Standard', 'IMIDAZOLE-4-CARBOXAMIDE, 5-(3,3-DIMETHYL-1-TRIAZENO1-', '1 H-IMIDAZOLE-4-CARBOXAMIDE, 5-(3,3-DIMETHYL-1-TRIAZENYL)-', 'Dacarbazine, Pharmaceutical Secondary Standard; Certified Reference Material', 'dacarbazine', 'Dacarbazine', '4342-03-4']	182.091609	-0.3664200000000003	positive	mcedrug	pluskal_fda_drugs_5005_M15_id
CVHZOJJKTDOEJC-UHFFFAOYSA-N	CVHZOJJKTDOEJC	O=C1NS(=O)(=O)c2ccccc12	O=C1NS(=O)(=O)c2ccccc12	saccharin	['saccharin', '81-07-2', 'o-Benzoic sulfimide', 'o-Sulfobenzimide', 'Saccharine', 'Saccharimide', 'Benzosulfimide', 'Benzoic sulfimide', 'Garantose', 'o-Benzosulfimide', 'Benzosulphimide', 'Saccharinol', 'Saccharinose', 'Gluside', 'Saccharin insoluble', 'Benzosulfinide', 'Hermesetas', 'Saccharol', 'Glucid', 'Sweeta', 'Benzoic sulphimide', 'Kandiset', 'Sacarina', 'Sucrette', 'Zaharina', 'Sykose', 'Saxin', 'Saccharin acid', 'o-Benzoyl sulfimide', 'Sucre edulcor', '1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide', 'Benzo-2-sulphimide', 'Benzoylsulfonic Imide', 'o-Benzosulphimide', 'Insoluble saccharin', '1,2-Benzisothiazol-3(2H)-one 1,1-dioxide', 'Natreen', 'Sacharin', 'o-Benzoic sulphimide', 'o-Benzoyl sulphimide', 'o-Sulfobenzoic acid imide', '2-Sulphobenzoic imide', '2,3-Dihydro-3-oxobenzisosulfonazole', '550 Saccharine', 'Anhydro-o-sulfaminebenzoic acid', 'Benzo[d]isothiazol-3(2H)-one 1,1-dioxide', 'Benzoic acid sulfimide', '1,2-Dihydro-2-ketobenzisosulfonazole', '3-Benzisothiazolinone 1,1-dioxide', 'Benzosulfimide, O-', 'Rcra waste number U202', 'Sulfobenzimide, O-', '3-Hydroxybenzisothiazole S,S-dioxide', 'Saccharinum', '2,3-Dihydro-3-oxobenzisosulphonazole', '1,2-Dihydro-2-ketobenzisosulphonazole', 'Benzo-sulphinide', '1,2-Benzisothiazolin-3-one 1,1-dioxide', '3-Hydroxybenzisothiazole-S,S-dioxide', '2-Sulfobenzoic acid imide', 'Saccharin, insoluble', '1,1-dioxo-1,2-benzothiazol-3-one', 'SACCHARIN SODIUM', 'HSDB 669', 'Syncal', 'DTXSID5021251', 'o-Benzoic acid sulfimide', '1,2-Benzisothiazolin-3-one, 1,1-dioxide', 'UNII-FST467XS7D', 'NSC 5349', 'NSC 5731', 'NSC-5349', 'EINECS 201-321-0', 'FST467XS7D', 'Cristallose', 'Crystallose', 'Kristallose', 'Willosetten', 'Madhurin', 'Sucromat', 'Sodium saccharin', 'INS NO.954(I)', 'CHEBI:32111', 'Saccharin soluble', 'Sodium saccharide', 'Sodium saccharine', 'Soluble saccharin', 'AI3-38107', 'Saccharine soluble', 'INS-954(I)', 'Sodium saccharinate', 'Saccharin, sodium salt', 'E-954(I)', 'Sodium o-benzosulfimide', '1,1-Dioxide-1,2-benzisothiazolin-3-one', 'CHEMBL310671', 'DTXCID401251', '1,1-Dioxo-1,2-benzisothiazol-3(2H)-one', 'o-Sulfonbenzoic acid imide sodium salt', 'EC 201-321-0', '1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one', '1,1-Diox-1,2-benzisothiazol-3-one', '2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide', 'NCGC00094918-03', 'E954', 'SACCHARIN (II)', 'SACCHARIN [II]', 'Saccharin, soluble', '1,2-Benzisothiazoline-3-one 1,1-dioxide', 'SACCHARIN (IARC)', 'SACCHARIN [IARC]', '1,1-Dioxide-1,2-benzisothiazol-3(2H)-one', 'SACCHARIN (MART.)', 'SACCHARIN [MART.]', 'SACCHARIN (USP-RS)', 'SACCHARIN [USP-RS]', '128-44-9', 'Sacharin [Czech]', 'Saccharin [USAN]', '2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione', '2,3-Dihydro-1,2-benzoisothiazol-3-one-1,1-dioxide', 'Artificial sweetening substanz gendorf 450', 'SACCHARIN (EP MONOGRAPH)', 'SACCHARIN [EP MONOGRAPH]', 'Sodium 1,2 benzisothiazolin-3-one 1,1-dioxide', 'CAS-81-07-2', 'Saccharin [NF]', 'NSC4867', 'NSC5731', 'LSA', 'Tolunene-2-sulfonamide', '1,1-Dioxo-1,2-dihydro-benzo(d)isothiazol-3-one', 'RCRA waste no. U202', 'Glycophenol', 'Neosaccharin', 'SR-01000389315', '1,2-Benzothiazol-3(2H)-one 1,1-dioxide', 'ulfonylurea TP3', 'Benzo-2-sulfiide', 'O-Benzoylsulfimide', '2-Sulfobenzoicimide', 'M07 (saccharin)', 'O-Sulfobenzoic imide', 'Sweeta (TN)', 'o-sulphobenzoic imide', '2-Sulfobenzoic imide', 'Oxasulfuron metabolite', 'Spectrum_000213', 'Saccharin, >=98%', 'Saccharin, >=99%', 'SACCHARIN [FCC]', 'SACCHARIN [JAN]', 'SACCHARIN [MI]', 'SACCHARIN [HSDB]', 'SACCHARIN [INCI]', 'Saccharin (JP15/NF)', 'Saccharin (JP17/NF)', 'Spectrum2_001432', 'Spectrum3_001475', 'Spectrum4_000449', 'Spectrum5_001181', 'SACCHARIN [VANDF]', '1,2-benzisothiazol-3(2H)-one-1,1-dioxide', 'SACCHARINUM [HPUS]', 'WLN: T56 BSWMVJ', 'SACCHARIN [WHO-DD]', 'SCHEMBL3816', 'Saccharin, puriss., 98%', 'NCIOpen2_005140', 'NCIOpen2_005180', 'Saccharin (IN-00581)', 'BSPBio_003029', 'KBioGR_000838', 'KBioSS_000693', 'DivK1c_000164', 'SPECTRUM1501171', 'SPBio_001564', 'GTPL5432', 'BDBM29278', 'HMS500I06', 'KBio1_000164', 'KBio2_000693', 'KBio2_003261', 'KBio2_005829', 'KBio3_002529', 'NSC5349', '2q38', 'NINDS_000164', '1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one', 'HMS1921N03', 'HMS2092J09', 'Pharmakon1600-01501171', 'BCP29068', 'HY-Y0272', 'STR03759', '3-Benzisothiazolinone 1, 1-dioxide', 'o-Benzoic sulfimide;o-Sulfobenzimide', 'Tox21_111358', 'Tox21_201880', 'Tox21_302950', 'CCG-39011', 'MFCD00005866', 'NSC757878', 's4819', '2, 3-Dihydro-3-oxobenzisosulfonazole', '2,3-Dihydro-3-oxo-Benzisosulfonazole', 'AKOS000120481', 'AKOS017272711', 'Saccharin (only persons who manufacture are subject, no supplier notification)', 'Tox21_111358_1', '1, 2-Dihydro-2-ketobenzisosulfonazole', '1,2-Benzisothiazolinone, 1,1-Dioxide', 'DB12418', 'NSC-757878', 'IDI1_000164', '1.2-benzoisothiazole-3-on-1.1-dioxide', 'Benzisosulfonazole, 2,3-dihydro-3-oxo-', 'NCGC00094918-01', 'NCGC00094918-02', 'NCGC00094918-04', 'NCGC00094918-05', 'NCGC00094918-06', 'NCGC00094918-07', 'NCGC00094918-09', 'NCGC00256329-01', 'NCGC00259429-01', '1,2-benzisothiazoline-3-one-1,1-dioxide', '1.2 -benzoisothiazole-3-on 1.1-dioxide', 'SBI-0051671.P002', '1, 2-Benzisothiazolin-3-one 1,1-dioxide', '1,2-benzisothiazol-3(2H)-one,1,1-dioxide', 'B0004', 'CS-0013120', 'NS00007781', 'EN300-18624', 'D01085', 'D70140', '1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide', '3-keto-2H,3H-1,2-benzisothiazole 1,1-dioxide', 'AB00052233-04', 'AB00052233_05', '1,2-Benzo(d)isothiazol-3(2H)-one 1,1-dioxide', '2,3-dihydro-1??,2-benzothiazole-1,1,3-trione', 'Q191381', 'Saccharin (229 degrees C) Melting Point Standard', '1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole', '1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9CI', '2,3-dihydro-1,2-benzisothiazol-3-one-1,1-dioxide', '2,3-dihydro-3-oxo-1,2-benzisothiazol-1,1-dioxide', 'SR-01000389315-2', 'W-200289', '03AC8EC2-D02A-464C-A7C3-7CABD643CC1E', '2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione', 'BRD-K46493214-001-03-4', '1, 2-Benzisothiazolin-3-one, 1,1-dioxide, sodium salt', '1, 2-Benzothiazol-3(2H)-one 1,1-dioxide sodium salt', 'F0001-2092', 'Z256708526', '1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt', '1,1-dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one', 'Saccharin, European Pharmacopoeia (EP) Reference Standard', 'Mettler-Toledo Calibration substance ME 51143091, Saccharin', 'Saccharin, United States Pharmacopeia (USP) Reference Standard', 'Saccharin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9', 'Mettler-Toledo Calibration substance ME 51143091, Saccharin, traceable to primary standards (LGC)', 'Saccharin (sodium hydrate)', '82385-42-0', 'saccharin', 'Saccharin (sodium hydrate)', '82385-42-0']	182.999014	-0.0440199999999999	negative	mcedrug	pluskal_fda_drugs_5005_M16_id
SEEPANYCNGTZFQ-UHFFFAOYSA-N	SEEPANYCNGTZFQ	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	sulfadiazine	['sulfadiazine', '68-35-9', 'Sulphadiazine', 'Sulfapyrimidine', 'Sulfadiazin', 'Sulfazine', 'Adiazine', 'Sulfadiazene', 'Adiazin', 'Debenal', 'Pyrimal', 'Liquadiazine', 'Sulfapyrimidin', 'Coco-Diazine', '2-Sulfanilamidopyrimidine', 'Cremodiazine', 'Cremotres', 'Deltazina', 'Diazolone', 'Eskadiazine', 'Microsulfon', 'Palatrize', 'Piridisir', 'Quadramoid', 'Sanodiazine', 'Spofadrizine', 'Sterazine', 'Sulfatryl', 'Sulfonsol', 'Theradiazine', 'Trifonamide', 'Neazine', 'Pirimal', 'Quadetts', 'Truozine', 'Trisem', 'Honey diazine', 'Sulfanilamidopyrimidine', 'Lipo-Diazine', 'Lipo-Levazine', 'Tri-Sulfameth', 'Metha-Meridiazine', 'Sulfadiazina', 'Sulfadiazinum', 'Diazovit', 'Neotrizine', 'Sulfolex', 'Terfonyl', 'Diazin', 'Sulfose', 'Sulphadiazine E', 'Triple Sulfas', 'Di-Azo-Mul', 'Thi-Di-Mer', '2-Sulfanilylaminopyrimidine', 'Sulfapirimidin', '4-amino-N-(pyrimidin-2-yl)benzenesulfonamide', 'Pecta-diazine, suspension', 'Solfadiazina', 'Codiazine', 'Silvadene', 'Benzenesulfonamide, 4-amino-N-2-pyrimidinyl-', '4-amino-N-pyrimidin-2-ylbenzenesulfonamide', '2-Sulfanilamidopyrimidin', 'Pyrimidine, 2-sulfanilamido-', 'RP 2616', 'N(1)-2-pyrimidylsulfanilamide', 'N(1)-2-pyrimidinylsulfanilamide', '2-Sulfapyrimidine', '4-AMINO-N-2-PYRIMIDINYLBENZENESULFONAMIDE', 'N(sup 1)-2-Pyrimidinylsulfanilamide', 'Sulfadiazinum [INN-Latin]', 'Sulfanilamide, N1-2-pyrimidinyl-', 'S.N. 112', 'Sulfadiazina [INN-Spanish]', 'A 306', 'CHEBI:9328', 'Sulfanilamide, N(sup 1)-2-pyrimidinyl-', '4-amino-N-(pyrimidin-2-yl)benzene-1-sulfonamide', 'Sulfanilamide, N1-2(1H)-pyrimidinylidene-', '4-amino-N-pyrimidin-2-yl-benzenesulfonamide', 'A-306', 'EINECS 200-685-8', 'NSC 35600', 'Sildaflo', 'BRN 0235192', 'DTXSID7044130', '4-Amino-N-2-pyrimidinyl-benzenesulfonamide', 'AI3-01047', 'N(sup1)-2-Pyrimidylsulfanilamide', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide', 'UNII-0N7609K889', 'silver sulfadiazine', 'N(sup1)-2-Pyrimidinylsulfanilamide', 'NSC35600', 'MFCD00006065', 'CHEMBL439', 'S. N. 112', '0N7609K889', 'DTXCID5024130', 'Sulfadiazine [USP:INN:BAN:JAN]', '5-25-10-00067 (Beilstein Handbook Reference)', 'SULFOSE COMPONENT SULFADIAZINE', 'NSC-35600', 'TERFONYL COMPONENT SULFADIAZINE', 'LANTRISUL COMPONENT SULFADIAZINE', 'SULFALOID COMPONENT SULFADIAZINE', 'SDZ', 'CAS-68-35-9', 'NEOTRIZINE COMPONENT SULFADIAZINE', 'SULFADIAZINE COMPONENT OF SULFOSE', 'NCGC00016305-01', 'SULFADIAZINE COMPONENT OF TERFONYL', 'TRISULFAPYRIMIDINES (SULFADIAZINE)', 'CocoDiazine', 'SULFADIAZINE COMPONENT OF LANTRISUL', 'SULFADIAZINE COMPONENT OF SULFALOID', 'Solfadiazina [DCIT]', 'SULFADIAZINE COMPONENT OF NEOTRIZINE', 'Sulfadiazine 100 microg/mL in Acetonitrile', 'TRIPLE SULFOID COMPONENT SULFADIAZINE', 'NSC117870', 'Sulfapyrimidin [German]', 'SULFADIAZINE COMPONENT OF TRIPLE SULFOID', 'Sulfadiazinum (INN-Latin)', 'RP-2616', 'Sulfadiazina (INN-Spanish)', 'SULFADIAZINE (MART.)', 'SULFADIAZINE [MART.]', 'SULFADIAZINE (USP-RS)', 'SULFADIAZINE [USP-RS]', 'SULFADIAZINE (EP MONOGRAPH)', 'SULFADIAZINE (USP IMPURITY)', 'Sulfadiazine (USP:INN:BAN:JAN)', 'SULFADIAZINE [EP MONOGRAPH]', 'SULFADIAZINE [USP IMPURITY]', 'SULFADIAZINE (USP MONOGRAPH)', 'SULFADIAZINE [USP MONOGRAPH]', '2-Sulfanilamidopyrimidin [German]', 'A-306 (VAN)', 'SMR000059113', 'Sulfadiazine (TN)', 'N-(2-Pyrimidinyl)sulfanilamide', 'SULFADIMIDINE IMPURITY B (EP IMPURITY)', 'SULFADIMIDINE IMPURITY B [EP IMPURITY]', 'rBPI21 & Sulfa', 'N1-(Pyrimidin-2-yl)sulfanilamide', 'SR-01000002973', 'SSD', '2-Sulfanilamido-pyrimidine', 'diazine', 'ulfadiazine', 'CRL-8131 & Sulfadiazine', 'N1-2-Pyrimidinylsulfanilamide', 'Sulfadiazine (JAN/USP/INN)', 'Sulfadiazine Base', 'Sulfadiazine,(S)', 'Trisulfapyrimidine, oral suspension', 'Prestwick_428', 'Spectrum_000986', 'Sulfadiazina Reig Jofre', 'Sulfacombin (Salt/Mix)', 'Prestwick0_000023', 'Prestwick1_000023', 'Prestwick2_000023', 'Prestwick3_000023', 'Spectrum2_001319', 'Spectrum3_001362', 'Spectrum4_000342', 'Spectrum5_000992', 'SULFADIAZINE [MI]', '[(4-aminophenyl)sulfonyl]pyrimidin-2-ylamine', 'SULFADIAZINE [INN]', 'SULFADIAZINE [JAN]', 'Epitope ID:140083', 'N1-2-Pyrimidylsulfanilamide', 'Sulfadiazine, >=99.0%', 'SULFADIAZINE [VANDF]', 'Oprea1_081078', 'SCHEMBL24176', 'BSPBio_000085', 'BSPBio_002884', 'KBioGR_000743', 'KBioSS_001466', 'MLS000069423', 'MLS006011457', '720 - Sulfonamides in fish', 'DivK1c_000543', 'SPECTRUM1500546', 'SULFADIAZINE [WHO-DD]', 'SPBio_001417', 'SPBio_002006', 'BPBio1_000095', 'WLN: T6N CNJ BMSWR DZ', 'GTPL12635', 'HMS501L05', 'KBio1_000543', 'KBio2_001466', 'KBio2_004034', 'KBio2_006602', 'KBio3_002104', 'SULFADIAZINE [GREEN BOOK]', 'NINDS_000543', 'GLXC-25873', 'HMS1568E07', 'HMS1921A13', 'HMS2090P09', 'HMS2092I15', 'HMS2095E07', 'HMS2235D19', 'HMS3371L19', 'HMS3655I10', 'HMS3712E07', 'Pharmakon1600-01500546', 'SULFADIAZINE [ORANGE BOOK]', 'AMY33423', 'BCP12140', 'HY-B0273', 'Tox21_110360', 'BDBM50166571', 'CCG-39257', 'NSC757324', 'Recombinant bactericidal/permeability-increasing protein & Sulfadiazine', 's1770', '2-(p-Aminobenzenesulfonamido)pyrimidin', 'AKOS000119073', 'DB00359', 'KS-1144', 'NSC-757324', '2-(4-Aminobenzenesulfonamido)pyrimidine', '4-amino-N-2-pyrimidylbenzenesulfonamide', 'IDI1_000543', 'NCGC00016305-02', 'NCGC00016305-03', 'NCGC00016305-04', 'NCGC00016305-05', 'NCGC00016305-06', 'NCGC00016305-09', 'NCGC00016305-10', 'NCGC00016305-11', 'NCGC00023291-03', 'NCGC00023291-04', 'SULFADIAZINE (TRISULFAPYRIMIDINES)', '2-(4-Aminobenzenesulfonylamino)pyrimidine', 'AC-26817', '4-amino-N-2-pyrimidinyl benzenesulfonamide', 'SBI-0051520.P003', '4-[[(Pyrimidin-2-yl)amino]sulfonyl]aniline', 'AB00052095', 'NS00000198', 'S0579', 'Sulfadiazine 1000 microg/mL in Acetonitrile', 'Sulfadiazine for identification of impurity F', 'SW196657-3', '4-amino-N-(2-pyrimidinyl) benzenesulfonamide', 'EN300-19076', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide #', 'C07658', 'D00587', 'D92267', 'Trisulfapyrimidine, oral suspension (Salt/Mix)', 'AB00052095-13', 'AB00052095-14', 'AB00052095_15', 'AB00052095_16', 'Benzenesulfonamide, 4-amino-N-(2-pyrimidinyl)-', 'Sulfadiazine, VETRANAL(TM), analytical standard', 'A836115', 'Q-201759', 'Q2555060', 'SR-01000002973-2', 'SR-01000002973-3', 'BRD-K32273377-001-05-4', 'BRD-K32273377-001-09-6', '4-AMINO-N-(2-PYRIMIDINYL)-1-BENZENESULFONAMIDE', 'F1657-1720', 'Sulfadiazine, certified reference material, TraceCERT(R)', 'TRISULFAPYRIMIDINES (SULFADIAZINE) [ORANGE BOOK]', 'Z104472626', 'Sulfadiazine, European Pharmacopoeia (EP) Reference Standard', 'Sulfadiazine, United States Pharmacopeia (USP) Reference Standard', '4-Amino-N-(2-pyrimidinyl)benzenesulfonamide, N1-(Pyrimidin-2-yl)sulfanilamide', 'Sulfadiazine, Pharmaceutical Secondary Standard; Certified Reference Material', '141582-64-1', 'Sulfadiazine for identification of impurity F, European Pharmacopoeia (EP) Reference Standard', 'sulfadiazine', 'Sulfadiazine', '68-35-9']	250.052447	-0.0096300000000004	positive	mcedrug	pluskal_fda_drugs_5005_M16_id
YNDXUCZADRHECN-JNQJZLCISA-N	YNDXUCZADRHECN	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	TRIAMCINOLONE ACETONIDE	"['TRIAMCINOLONE ACETONIDE', '76-25-5', 'Azmacort', 'Nasacort', 'Aristoderm', 'Aristogel', 'Vetalog', 'Solodelf', 'Tramacin', 'Tricinolon', 'Zilretta', 'Oralone', 'Rineton', 'Triacet', 'Triderm', 'Kenacort-A', 'Nasacort AQ', 'Kenalog', 'Volon A', 'Flutone', 'Kenalone', 'Oracort', 'Triaceton', 'Triacort', 'Triatex', 'Triesence', 'Flutex', 'Trymex', 'AllerNaze', 'Aristocort A', 'Triam-Injekt', 'Adcortyl A', 'Kenalog-H', 'Omcilon A', 'Tri-Nasal', 'Nasacort HFA', 'Coupe-A', 'Kenalog in Orabase', 'Aristocort acetonide', 'Acetospan', 'Kenalog-10', 'Kenalog-40', 'Trivaris', 'Triamcinolone 16,17-acetonide', 'Volon A 40', 'Triamcincolone acetonide', 'Trianex', 'Triamsinolone acetonide', 'Triamcinolone (acetonide)', 'Nasacort Allergy 24 Hour', 'Triamcinolone Acetonide in Absorbase', 'CCRIS 5231', 'Extracort', 'Ftorocort', 'Volonimat', 'Ledercort cream', 'CHEBI:71418', 'EINECS 200-948-7', 'NSC 21916', 'NSC-21916', 'UNII-F446C597KA', '9alpha-Fluoro-16alpha-17alpha-isopropyledenedioxyprednisolone', 'BRN 0060069', 'XIPERE', 'DTXSID6021371', 'Triamonide 40', 'F446C597KA', 'FX006', '9alpha-Fluoro-16-hydroxyprednisolone acetonide', '9-alpha-Fluoro-16-hydroxyprednisolone acetonide', 'Respicort', 'MLS000028538', 'DTXCID201371', '(11beta,16alpha)-9-Fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', '9-alpha-Fluoro-16-alpha-17-alpha-isopropyledenedioxyprednisolone', 'CLS1001', 'TAC-3', 'Triamcinolone acetonide (Standard)', '5-19-06-00568 (Beilstein Handbook Reference)', '9-alpha-Fluoro-16-alpha-hydroxyprednisolone 16-alpha,17-alpha-acetonide', 'CLS-1001', 'NSC21916', '9-alpha-Fluoro-16-alpha-17-alpha-isopropylidenedioxy-delta-1-hydrocortisone', 'MFCD00056834', '9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone', 'Kenalog 40', 'Tricort-40', 'SMR000058335', 'Asmacort [Common Misspelling of Azmacort]', '9alpha-Fluoro-16alpha-hydroxyprednisolone 16alpha,17alpha-acetonide', 'Triamcinolone acetonide [USP:INN:BAN:JAN]', '9alpha-fluoro-16alpha-17alpha-isopropylidenedioxy-Delta-1-hydrocortisone', 'MYCOLOG COMPONENT TRIAMCINOLONE ACETONIDE', 'MYKACET COMPONENT TRIAMCINOLONE ACETONIDE', 'MYTREX A COMPONENT TRIAMCINOLONE ACETONIDE', 'MYTREX F COMPONENT TRIAMCINOLONE ACETONIDE', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'TRIAMCINOLONE ACETONIDE COMPONENT OF MYCOLOG', 'TRIAMCINOLONE ACETONIDE COMPONENT OF MYKACET', 'Triam', 'TRIAMCINOLONE ACETONIDE COMPONENT OF MYTREX A', 'TRIAMCINOLONE ACETONIDE COMPONENT OF MYTREX F', 'Vetalog (Veterinary)', 'TRIAMCINOLONE ACETONIDE (MART.)', 'TRIAMCINOLONE ACETONIDE [MART.]', '9-fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione-16,17-acetonide', '9alpha-Fluoro-11beta,21-dihydroxy-16alpha,17-isopropylidenedioxy-1,4-pregnadiene,3,20-dione', 'CAS-76-25-5', 'TRIAMCINOLONE ACETONIDE (USP-RS)', 'TRIAMCINOLONE ACETONIDE [USP-RS]', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", '9alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione', 'Asmacort (common misspelling of Azmacort)', 'Panolog Ointment (Veterinary)', 'Triamcinolone acetonide [JAN]', 'Triamcinolone acetonide (USP:INN:BAN:JAN)', 'TRIAMCINOLONE ACETONIDE (EP MONOGRAPH)', 'TRIAMCINOLONE ACETONIDE [EP MONOGRAPH]', 'TRIAMCINOLONE ACETONIDE (USP MONOGRAPH)', 'TRIAMCINOLONE ACETONIDE [USP MONOGRAPH]', 'Acetonide, Triamcinolone', 'MLS002638825', 'Nystadermal', 'Audicort', 'Aureocort', 'Protherix', 'Remiderm', 'Remotic', 'Silderm', 'Triasil', 'Medalone Cream', 'Nasal Allergy', 'Pediaderm Ta', 'Tri-Adcortyl', 'Trivix Lite', 'Gppe Ear Oint', 'Triloan SUIK', 'Vetalog Parenteral', 'Kenalone, Solodelf', 'NCGC00023193-04', 'Azmacort (TN)', 'Nasacort (TN)', 'Sila III', 'Triloan II SUIK', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho(2',1':4,5)indeno(1,2-d)(1,3)dioxol-2-one"", 'Gppe Ear Dps Cap', 'Adcortyl In Orabase', 'Kenalog (TN)', 'Pevaryl T.C.', 'Equate Nasal Allergy', 'Leader Nasal Allergy', 'ORAMEDY', 'TRITOCIN', 'Genesis Topical Spray', 'Topcare Nasal Allergy', 'Equaline nasal allergy', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))-, (11beta,16alpha)-', 'Pro-C-Dure 5 Kit', 'Pro-C-Dure 6 Kit', 'Triamcinolone-Acetonide', 'Nasacort Allergy 24hr', 'Trianex 0.05%', 'ReadySharp Triamcinolone', 'Opera_ID_232', '24 Hour Nasal Allergy', 'Nasal Allergy 24 Hour', 'DG Health Nasal Allergy', 'Basic Care Nasal Allergy', 'Good Sense Nasal Allergy', 'Up and Up Nasal Allergy', 'KENALOG-80', 'SCHEMBL4689', 'triamcinolone acetonide cream', '9-alpha-Fluoro-11-beta,21-dihydroxy-16-alpha-isopropylidenedioxy-1,4-pregnadiene,3,20-dione', 'CHEMBL1504', 'kirkland signature aller cort', 'Signature Care Nasal Allergy', 'Triamcinolone Acetonide Nasal', '9-alpha-Fluoro-11-beta,21-dihydroxy-16-alpha,17-alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione', 'MLS001148264', 'MLS002207192', '9.alpha.-Fluoro-16.alpha.-17.alpha.-isopropyledenedioxyprednisolone', 'GTPL2867', 'Triamcinolone Acetonide Ointment', '0.015% triamcinolone acetonide', 'HY-B0636R', 'Triamcinolone Acetonide Suspension', '9.alpha.-Fluoro-16.alpha.-hydroxyprednisolone 16.alpha.,17.alpha.-acetonide', 'HMS2232F22', 'HMS3259A20', 'Health Mart 24 hour nasal allergy', 'Triamcinolone Acetonide Cream .1%', '9alpha-Fluoro-11beta,21-dihydroxy-16alpha,17-isopropylidenedioxy-1,4-pregnadiene-3,20-dione', 'HY-B0636', 'Tox21_110885', 'Tox21_201795', 'Tox21_303014', 'TRIAMCINOLONE ACETONIDE [MI]', 'BDBM50248362', 'Triamcinolone acetonide (JP17/USP)', 'AKOS015894871', 'Tox21_110885_1', 'AC-1239', 'CCG-269068', 'KS-5330', 'NC00591', 'TRIAMCINOLONE ACETONIDE [VANDF]', 'FLUOCINOLONE ACETONIDE IMPURITY H', 'TRIAMCINOLONE ACETONIDE [WHO-DD]', 'foster and thrive 24 hour nasal allergy', 'NCGC00023193-05', 'NCGC00023193-06', 'NCGC00256560-01', 'NCGC00259344-01', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,16-alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,16alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'TRIAMCINOLONE ACETONIDE [GREEN BOOK]', 'Triamcinolone acetonide, analytical standard', 'CS-0695000', 'NS00009342', 'S1628', 'TRIAMCINOLONE ACETONIDE [ORANGE BOOK]', 'Good Neighbor Pharmacy 24 Hour Nasal Allergy', 'Triamcinolone Acetonide Ointment USP, 0.05%', 'C08183', 'D00983', 'DIMETHYL2-(3-NITRO-2-PYRIDYL)MALONATE', '9.alpha.-Fluoro-16-hydroxyprednisolone acetonide', 'AB00383012-11', 'AB00383012_12', 'A856341', 'Triamcinolone acetonide 100 microg/mL in Methanol', 'Q-201855', 'Q2211240', '9.alpha.-Fluoro-11.beta.,4-pregnadiene,3,20-dione', 'BRD-K53790871-001-08-6', 'TRIAMCINOLONE HEXACETONIDE IMPURITY A [EP IMPURITY]', 'Triamcinolone acetonide, European Pharmacopoeia (EP) Reference Standard', 'Triamcinolone acetonide, United States Pharmacopeia (USP) Reference Standard', 'TRIAMCINOLONE ACETONIDE; 76-25-5; Azmacort; Aristogel; Nasacort;', 'WLN: T F5 E5 B666 GO IO RV AHTTTT&J A1 BF CQ E1 FV1Q H1 H1', '9.alpha.-Fluoro-16.alpha.-17.alpha.-isopropylidenedioxy-.delta.-1-hydrocortisone', 'Pregna-1,20-dione, 9-fluoro-11.beta.,21-dihydroxy-16.alpha.,17-(isopropylidenedioxy)-', 'Triamcinolone Acetonide, Pharmaceutical Secondary Standard; Certified Reference Material', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", '1TA', 'Pregna-1,20-dione, 9-fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11.beta.,16.alpha.)-', 'Pregna-1,20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'Pregna-1,20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-,cyclic 16,17-acetal with acetone', 'Triamcinolone acetonide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'TRIAMCINOLONE ACETONIDE', 'Triamcinolone acetonide', '76-25-5']"	434.210467	2.4188000000000005	both	mcedrug	pluskal_fda_drugs_5005_M16_id
NNACHAUCXXVJSP-UHFFFAOYSA-N	NNACHAUCXXVJSP	Clc1ccc(CCCOCCCN2CCCCC2)cc1	Clc1ccc(CCCOCCCN2CCCCC2)cc1	Pitolisant	['Pitolisant', '362665-56-3', 'TIPROLISANT', 'wakix', '1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine', 'Pitolisant (BF2.649)', 'BF2.649', 'HBS-101', '1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidine', 'UNII-4BC83L4PIY', '1-(3-(3-(4-Chlorophenyl)propoxy)propyl)piperidine', '4BC83L4PIY', 'Piperidine, 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-', '3-(4-Chlorophenyl)propyl 3-piperidinopropyl ether', 'BF-2649', 'BF-2.649', 'CHEMBL462605', 'Wakix (TN)', '1-[3-[3-(4-Chlorophenyl)propoxy]propyl]-piperidinehydrochloride', 'PIPERIDINE, 1-(3-(3-(4-CHLOROPHENYL)PROPOXY)PROPYL)-', 'Pitolisant [INN]', 'pitolisantum', 'Tirolisant', 'Ozawade', 'tiprolisant [USAN]', 'PITOLISANT [MI]', 'Pitolisant (USAN/INN)', 'Pitolisant [USAN:INN]', 'PITOLISANT [USAN]', 'PITOLISANT [WHO-DD]', 'SCHEMBL117648', 'GTPL8924', 'DTXSID30957654', 'N07XX11', 'CHEBI:134709', 'NNACHAUCXXVJSP-UHFFFAOYSA-N', 'HMS3743C05', 'BCP13114', 'EX-A3601', 'BDBM50247053', 'MFCD18782650', 'AKOS028108820', 'CS-0666', 'DB11642', 'SB17037', 'NCGC00370823-03', 'AS-57273', 'HY-12199', 'NS00072045', 'D10749', 'BF2649; BF-2649; BF 2649; Pitolisant', 'EN300-7385525', 'A855975', 'Q426044', '1-[3-[3-(4-chlorophenyl)propoxy]propyl]-piperidine', 'Pitolisant (hydrochloride)', '903576-44-3', 'Pitolisant', 'Pitolisant (hydrochloride)', '903576-44-3']	295.170292	4.110490000000003	positive	mcedrug	pluskal_fda_drugs_5005_M16_id
DRRWBCNQOKKKOL-UHFFFAOYSA-N	DRRWBCNQOKKKOL	COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1	COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1	Eupatilin	"['Eupatilin', '22368-21-4', 'Euptailin', '2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one', ""5,7-Dihydroxy-3',4',6-trimethoxyflavone"", 'CHEBI:4932', 'NSC 122413', 'NSC-122413', 'CHEMBL312750', '2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one', 'MFCD13194819', '4D58O05490', 'UNII-4D58O05490', 'EUPATILIN [WHO-DD]', 'SCHEMBL1033509', 'Eupatilin, >=98% (HPLC)', 'DTXSID30176904', '2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one', 'BCP09703', 'EX-A7726', 'HY-N0783', 'BDBM50060926', 'HB3894', 'LMPK12111228', 'NSC122413', 's3846', 'SC3971', 'AKOS015917432', 'AC-7926', 'AM84796', 'CCG-267966', 'CS-5407', 'AS-56084', 'SY231676', ""5,7-dihydroxy-3',4',6-trimethoxy flavone"", 'E1409', 'FT-0686610', 'NS00116298', '4-(2-METHACRYLOXY-ETHYL-1-OXY)BENZOICACID', 'A878565', 'Q3060385', '2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one', '2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one #', '4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-', '2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, 9CI', ""2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one; 5,7-Dihydroxy-3',4',6-trimethoxyflavone; 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one; 4H-1-Benzopyran-4-one, 2-(3,4-diMethoxyphenyl)-5,7-dihydroxy-6-Methoxy-"", 'Eupatilin', 'Eupatilin', '22368-21-4']"	344.089603	0.6763999999999997	both	mcedrug	pluskal_fda_drugs_5005_M16_id
PAJMKGZZBBTTOY-ZFORQUDYSA-N	PAJMKGZZBBTTOY	CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21	CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3	Treprostinil	['Treprostinil', '81846-19-7', 'Remodulin', 'Uniprost', 'Rumodolin', 'Tyvaso', 'LRX-15', 'UT-15', '15AU81', 'Orenitram', 'treprostinilo', 'treprostinilum', 'Treprostinil free acid', 'LRX 15', 'Tresprostinil', 'Trevyent', 'CHEBI:50861', 'Tyvaso dpi', 'UNII-RUM6K67ESG', 'RUM6K67ESG', '15-AU-81', 'L-606', '2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetic acid', 'LRX -15', '81846-19-7 (free acid)', '((1R,2R,3aS,9aS)-2-hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cylopent(b)naphthalen-5-yl)oxy)acetate', '2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid', 'L606', 'TREPROSTINIL (MART.)', 'TREPROSTINIL [MART.]', 'Treprostinil [USAN:INN]', 'Remodulin (TN)', '2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid', 'Acetic acid, ((2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-(3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, (1R-(1alpha(S*),2beta,3aalpha,9aalpha))-', 'ACETIC ACID,(((1R,2R,3AS,9AS)-2,3,3A,4,9,9A-HEXAHYDRO-2-HYDROXY-1-((3S)-3-HYDROXYOCTYL)-1H-BENZ(F)INDEN-5-YL)OXY)-', 'U 62840', '[(1R,2R,3aS,9aS)-2-Hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cylopent[b]naphthalen-5-yl]oxy]acetate', 'U-62,840', 'TREPROSTINIL [MI]', 'TREPROSTINIL [INN]', 'TREPROSTINIL [JAN]', 'TREPROSTINIL [USAN]', 'TREPROSTINIL [VANDF]', 'Treprostinil pound>>UT-15', 'TREPROSTINIL [WHO-DD]', '15AU', 'GTPL5820', 'SCHEMBL4349618', 'Treprostinil (JAN/USAN/INN)', 'CHEMBL1237119', 'B01AC21', 'DTXSID901021654', 'HMS3648G07', 'TREPROSTINIL [ORANGE BOOK]', 'AMY22230', 'BCP10253', 'EX-A1414', 'BDBM50594971', 'MFCD00888847', 'TREPROSTINIL PHOSPHATE [USAN]', 'AKOS027470173', 'CS-7872', 'DB00374', 'NCGC00343944-03', '({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid', '2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]acetic Acid', 'AC-30207', 'AS-56364', '1ST163641', 'HY-100441', 'NS00006899', 'D06213', 'EN300-19768672', 'SR-01000946210', 'Q3495231', 'SR-01000946210-1', 'BRD-K19706299-001-01-4', '(((1R,2R,3aS,9aS)-2-Hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta(b)naphthalen-5-yl)oxy)acetic  acid', '[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-[(S)-3-hydroxyoctyl]-1H-benzo[f]indene-5-yl]oxy]acetic acid', '[[(1R,2R,3aS,9aS)-2,3,4,9,9a-Hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]acetic acid', '2-((1r,2r,3as,9as)-2-hydroxy-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalen-5-yloxy)acetic acid', '2-[[(1R,2R,3aS,9aS)-2,3,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]-acetic acid', '2-[[(2R,3R,3aS,9aS)-2-hydroxy-3-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-8-yl]oxy]acetic acid', 'Acetic acid, (((1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-', 'Treprostinil sodium', '289480-64-4', 'Treprostinil (sodium)', '7JZ75N2NT6', 'sodium;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate', 'Viveta', '2-(((1R,2R,3aS,9aS)-2-Hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetic acid, sodium salt', 'Acetic acid, (((1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, monosodium salt', 'UNII-7JZ75N2NT6', 'Treprostinilsodium', 'Trepulmix (TN)', 'Treprostinil sodium?', 'Treprostinil monosodium salt', 'SCHEMBL61996', 'BW-15AU', 'TREPROSTINIL SODIUM SALT', 'CHEBI:50863', 'ARD-1550', 'EX-A1416', 'TREPROSTINIL SODIUM [MART.]', 'AC5811', 'TREPROSTINIL SODIUM [WHO-DD]', 'ZB1582', 'TREPROSTINIL SODIUM SALT [MI]', 'AKOS030524396', 'CS-6170', 'TREPROSTINIL SODIUM [ORANGE BOOK]', 'AC-30205', 'AS-56085', 'HY-16504', 'sodium 2-(((1R,2R,3aS,9aS)-2-hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetate', 'D08628', 'UT-15, Remodulin, Orenitram, Tyvaso, Trevyent', 'U-62840', 'Q18578845', 'ACETIC ACID, 2-(((1R,2R,3AS,9AS)-2,3,3A,4,9,9A-HEXAHYDRO-2-HYDROXY-1-((3S)-3-HYDROXYOCTYL)-1H-BENZ(F)INDEN-5-YL)OXY)-, SODIUM SALT (1:1)', 'sodium ({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetate', 'Treprostinil', 'Treprostinil (sodium)', '289480-64-4']	390.240624	3.011370000000001	both	mcedrug	pluskal_fda_drugs_5005_M16_id
OBMNJSNZOWALQB-NCQNOWPTSA-N	OBMNJSNZOWALQB	C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1	Grazoprevir	['Grazoprevir', 'MK-5172', '1350514-68-9', 'MK5172', 'Grazoprevir [INN]', 'MK-5172 ANHYDROUS', 'Grazoprevir anhydrous', 'MK 5172', 'Grazoprevir monohydrate', 'MK-5172 MONOHYDRATE', '8YE81R1X1J', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(33R,35S,91R,92R,5S)-5-(tert-butyl)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxamide', 'UNII-8YE81R1X1J', 'GRAZOPREVIR [MI]', 'MK-5172; Grazoprevir', 'GRAZOPREVIR [WHO-DD]', 'SCHEMBL2175313', 'CHEMBL2063090', 'C38H50N6O9S', 'GTPL11573', 'DTXSID50159234', 'CHEBI:132975', 'OBMNJSNZOWALQB-NCQNOWPTSA-N', 'EX-A2253', 'BDBM50485492', 's3728', 'AKOS030253227', 'CCG-270451', 'CS-1374', 'DB11575', 'GRAZOPREVIR COMPONENT OF ZEPATIER', 'ino[11,12-b]quinoxaline-8-carboxamide', 'ZEPATIER COMPONENT OF GRAZOPREVIR', 'NCGC00378916-02', 'AC-29227', 'AS-55861', 'HY-15298', 'MK-5172?', 'NS00073062', 'D82934', 'A887766', 'EN300-19880554', 'Zepatier [elbasvir (NS5A inhibitor) + grazoprevir]', 'Q19786991', 'Z2608566420', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide', '(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0(3),(1)(2).0?,(1)?.0(1)?,(2)?]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0?,??.0?,??.0??,??]nonacosa-3,5,7,9,11-pentaene-27-carboxamide', '(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '(1R,2S)-N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-cyclopropanecarboxamide, cyclic (1-->2)-ether;MK-5172', '1356446-42-8', 'CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, (1R,2S)-', 'oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec', 'Grazoprevir potassium', 'MK 5172 potassium salt', '1206524-86-8', 'MK-5172 (potassium salt)', 'MK 5172 potassium', 'Grazoprevir potassium salt', 'potassium;[(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-cyclopropylsulfonylazanide', 'SCHEMBL2172468', 'CHEMBL2063078', 'HY-15298A', 'CS-1375', 'AC-35549', 'A927503', 'Potassium (cyclopropylsulfonyl){[(1R,2S)-1-({[(1R,18R,20R,24S,27S)-7-methoxy-24-(2-methyl-2-propanyl)-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5, 7,9,11-pentaen-27-yl]carbonyl}amino)-2-vinylcyclopropyl]carbonyl}azanide', 'Grazoprevir', 'Grazoprevir potassium salt', '1206524-86-8']	766.335998	1.893950000000004	both	mcedrug	pluskal_fda_drugs_5005_M16_id
ILKJAFIWWBXGDU-MOGDOJJUSA-N	ILKJAFIWWBXGDU	CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	amcinonide	"['amcinonide', '51022-69-6', 'Cyclocort', 'Amcinonidum', 'CL-34699', 'Amcinonido', 'Visderm', 'amcinonida', 'Triamcinolonacetatcyclopentanonid', 'CL 34699', 'Amcinonidum [INN-Latin]', 'Amcinonido [INN-Spanish]', 'DTXSID6045905', 'UNII-423W026MA9', 'CHEBI:31199', 'EINECS 256-915-2', '423W026MA9', 'NSC-758620', 'MLS000028656', '9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with cyclopentanone, 21-acetate', 'DTXCID4025905', '1,4-Pregnadiene-2,20-dione-16,17-cyclopentylidenedioxy-9-fluoro-11,21-dihydroxy-21-acetate', 'NSC 758620', '19alpha-Fluor-11beta,21-dihydroxy-16alpha,17alpha-(tetramethylen)methylendioxy-1,4-pregnadien-3,20-dion 21-acetat', 'Amcinonide [USAN:USP:INN:BAN:JAN]', 'SMR000058920', 'Amcinonidum (INN-Latin)', 'Amcinonido (INN-Spanish)', 'AMCINONIDE (MART.)', 'AMCINONIDE [MART.]', 'AMCINONIDE (USP-RS)', 'AMCINONIDE [USP-RS]', ""[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxoethyl] acetate"", ""[2-[(4R,8S,9S,11S,12R,13S)-12-Fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxoethyl] acetate"", '16alpha,17alpha-(cyclopentane-1,1-diyldioxy)-9-fluoro-11beta-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-16,17-(cyclopentylidenebis(oxy))-9-fluoro-11-hydroxy-, (11beta,16alpha)-', 'AMCINONIDE (USP MONOGRAPH)', 'AMCINONIDE [USP MONOGRAPH]', 'Amcinonide (USAN:USP:INN:BAN:JAN)', 'Cyclocort (TN)', ""2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate"", 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-16,17-[cyclopentylidenebis(oxy)]-9-fluoro-11-hydroxy-, (11.beta.,16.alpha.)-', 'Amcinonide (JAN/USP/INN)', 'NCGC00095071-01', 'PREGNA-1,4-DIENE-3,20-DIONE, 21-(ACETYLOXY)-16,17-(CYCLOPENTYLIDENEBIS(OXY))-9-FLUORO-11-HYDROXY-, (11.BETA.,16.ALPHA.)-', 'triamcinolone 16,17-cyclopentylidenedioxy-21-acetate', 'AMCINONIDE [MI]', 'AMCINONIDE [INN]', 'AMCINONIDE [JAN]', 'Opera_ID_1472', 'AMCINONIDE [USAN]', 'AMCINONIDE [VANDF]', 'SCHEMBL4720', 'AMCINONIDE [WHO-DD]', 'MLS001146959', 'MLS001333715', 'MLS002695893', 'Amcinonide, analytical standard', 'GTPL7060', 'AMCINONIDE [ORANGE BOOK]', 'CHEMBL1200732', 'D07AC11', 'ILKJAFIWWBXGDU-MOGDOJJUSA-N', 'HMS2235K23', 'HMS3715D11', 'AMY38534', 'HY-B1197', 'Tox21_111411', 's5671', 'AKOS015961167', 'CCG-221135', 'CS-4805', 'DB00288', 'NCGC00021193-03', 'AC-13190', 'MS-29335', 'CAS-51022-69-6', 'D01387', 'EN300-19651692', 'SR-01000003161', 'Q4742041', 'SR-01000003161-2', 'BRD-K13960744-001-09-7', 'Amcinonide, United States Pharmacopeia (USP) Reference Standard', '5,6-dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-indolehydrochloride', ""2-((6a'S,6b'R,7'S,8a'S,8b'S,11a'R,12a'S,12b'S)-6b'-fluoro-7'-hydroxy-6a',8a'-dimethyl-4'-oxo-2',4',6a',6b',7',8',8a',8b',11a',12',12a',12b'-dodecahydro-1'H-spiro[cyclopentane-1,10'-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxole]-8b'-yl)-2-oxoethyl acetate"", 'amcinonide', 'Amcinonide', '51022-69-6']"	502.236682	3.5238000000000023	both	mcedrug	pluskal_fda_drugs_5005_M16_id
RHXHGRAEPCAFML-UHFFFAOYSA-N	RHXHGRAEPCAFML	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	Ribociclib	['Ribociclib', '1211441-98-3', 'LEE011', 'LEE-011', 'Ribociclib (LEE011)', 'LEE 011', '7-cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'Kisqali', 'LEE011A', 'UNII-TK8ERE8P56', 'TK8ERE8P56', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'LEE-011A', 'example 74 (US8962630)', 'example 74 [US8962630]', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo [2,3-d]pyrimidine-6-carboxylic acid dimethylamide', '7-Cyclopentyl-N,N-dimethyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7-Cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7H-PYRROLO(2,3-D)PYRIMIDINE-6-CARBOXAMIDE, 7-CYCLOPENTYL-N,N-DIMETHYL-2-((5-(1-PIPERAZINYL)-2-PYRIDINYL)AMINO)-', 'Ribociclib [INN]', 'Ribociclib, LEE011', 'Ribociclib [USAN:INN]', 'ribociclibum', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo(2,3-d)pyrimidine-6-carboxamide', 'RIBOCICLIB [MI]', 'Ribociclib (USAN/INN)', 'RIBOCICLIB [USAN]', 'NVP-LEE011', 'RIBOCICLIB [WHO-DD]', 'SCHEMBL302310', 'GTPL7383', 'CHEMBL3545110', 'EX-A304', 'L01XE42', 'RHXHGRAEPCAFML-UHFFFAOYSA-N', 'BDBM148264', 'DTXSID201021027', 'HMS3653N03', 'HMS3673I19', 'HMS3748M05', 'AMY16792', 'BCP08804', 'MFCD27976795', 'NSC778909', 'NSC794613', 'NSC800867', 's7440', 'AKOS025404915', 'AKOS032949987', 'CCG-269070', 'CS-1750', 'DB11730', 'NSC-778909', 'NSC-794613', 'NSC-800867', 'SB18480', 'NCGC00386317-10', 'NCGC00386317-11', '7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'AC-30029', 'AS-10159', 'HY-15777', 'LEE-011; LEE 011;LEE011', 'NS00072964', 'SW220101-1', 'D10883', 'EN300-7409093', 'US8962630, 74', 'A858033', 'J-690066', 'Q27088552', '6-(1H-Indazol-6-yl)-N-[4-(4-morpholinyl)phenyl]-Imidazo[1,2-a]pyrazin-8-amine', '6ZZ', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide', 'Ribociclib hydrochloride', '1211443-80-9', 'Ribociclib', 'Ribociclib hydrochloride', '1211443-80-9']	434.254258	1.1714400000000007	positive	mcedrug	pluskal_fda_drugs_5005_M17_id
UFUVLHLTWXBHGZ-MGZQPHGTSA-N	UFUVLHLTWXBHGZ	CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1	Clindamycin phosphate	['Clindamycin phosphate', '24729-96-2', 'Clindamycin 2-phosphate', 'Cleocin phosphate', 'Clindets', 'Cleocin T', 'Clindagel', 'Clindesse', 'Evoclin', 'Clinda-Derm', 'Dalacin P', 'CLINDAMYCIN-2-PHOSPHATE', 'Clindamax', 'Clindamycin 2-dihydrogen phosphate', 'Dalacin T', 'Clindamycin injection', '7(S)-Chloro-7-deoxylincomycin 2-phosphate', 'Clinadac', 'Clindamycin (phosphate)', 'U 28508', 'EINECS 246-433-0', 'Clindamycin dihydrogenphosphat', 'UNII-EH6D7113I8', 'CLINDAC', 'XACIATO', 'U-28508', 'Clindamycin-2-dihydrogenphosphat', 'DTXSID1048677', 'U-28,508', 'CLINDAMYCIN PHOSPHATE IN DEXTROSE 5%', 'EH6D7113I8', 'NSC 618653', 'NSC-618653', 'DTXCID1028603', 'CLEOCIN PHOSPHATE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'CLINDAMYCIN PHOSPHATE IN DEXTROSE 5% IN PLASTIC CONTAINER', 'CLINDAMYCIN (AS PHOSPHATE)', 'Clindamycin phosphate [USAN:USP:JAN]', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside 2-(dihydrogen phosphate)', 'DUAC COMPONENT CLINDAMYCIN PHOSPHATE', 'ZIANA COMPONENT CLINDAMYCIN PHOSPHATE', 'ACANYA COMPONENT CLINDAMYCIN PHOSPHATE', 'VELTIN COMPONENT CLINDAMYCIN PHOSPHATE', 'CLINDAMYCIN PHOSPHATE COMPONENT OF DUAC', 'CLINDAMYCIN PHOSPHATE COMPONENT OF ZIANA', 'BENZACLIN COMPONENT CLINDAMYCIN PHOSPHATE', 'CLINDAMYCIN PHOSPHATE COMPONENT OF ACANYA', 'CLINDAMYCIN PHOSPHATE COMPONENT OF VELTIN', 'CLINDAMYCIN PHOSPHATE COMPONENT OF BENZACLIN', 'L-threo-alpha-D-galacto-Octapyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, 2-(dihydrogen phosphate), (2S-trans)-', 'Evoclin (TN)', 'CLINDAMYCIN PHOSPHATE (MART.)', 'CLINDAMYCIN PHOSPHATE [MART.]', 'Dalacin-S (TN)', 'CLINDAMYCIN PHOSPHATE (USP-RS)', 'CLINDAMYCIN PHOSPHATE [USP-RS]', 'Clindamycin phosphate (USAN:USP:JAN)', 'CAS-24729-96-2', 'CLINDAMYCIN PHOSPHATE (EP MONOGRAPH)', 'CLINDAMYCIN PHOSPHATE [EP MONOGRAPH]', 'CLINDAMYCIN PHOSPHATE (USP MONOGRAPH)', 'CLINDAMYCIN PHOSPHATE [USP MONOGRAPH]', 'CLINDAMYCIN PHOSPHATE HYDRATE [JAN]', 'CHEBI:3746', 'CLINDAMYCIN PHOSPHATE SYSTEM SUITABILITY (USP-RS)', 'CLINDAMYCIN PHOSPHATE SYSTEM SUITABILITY [USP-RS]', 'Clindacin', 'Clindacin Etz', 'Clindacin Pac', 'clindamycin phosphate hydrate', 'Clindacin P', 'NSC618653', 'Dalacin-S', 'NCGC00163494-01', 'NCGC00166320-01', 'clindamycin-phosphate', 'SCHEMBL37148', 'L-threo-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, 2-(dihydrogen phosphate), (2S-trans)-', 'Clindamycin Phosphate USP, 1%', 'CHEMBL3184512', 'BDBM241975', 'Clindamycin phosphate (JP17/USP)', 'CLINDAMYCIN PHOSPHATE [JAN]', 'HY-B1064', 'CLINDAMYCIN PHOSPHATE [USAN]', 'Clindamycin Phosphate Gel USP, 1%', 'Tox21_113055', 'Tox21_113410', 'Clindamycin Phosphate (U-28508E)', 'CLINDAMYCIN PHOSPHATE [VANDF]', 'MFCD07793328', 's2048', 'AKOS008901431', 'CLINDAMYCIN PHOSPHATE [WHO-DD]', 'CLINDAMYCIN PHOSPHATE [WHO-IP]', 'CCG-269736', 'Clindamycin Phoaphate Topical USP, 1%', 'Clindamycin phosphate system suitability', 'Clindamycin Phosphate Topical USP, 1%', 'CS-4620', 'NCGC00386379-01', '[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate', 'AS-12554', 'Methyl (2S-trans)-7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-L-threo-alpha-D-galacto-octopyranoside, 2-(dihydrogen phosphate)', 'CLINDAMYCIN PHOSPHATE [ORANGE BOOK]', 'Clindamycin Phoaphate Topical Solution, 1%', 'Clindamycin phosphate for system suitability', 'Clindamycin Phosphate Topical Solution, 1%', 'CLINDAMYCINI PHOSPHAS [WHO-IP LATIN]', 'CABTREO COMPONENT CLINDAMYCIN PHOSPHATE', 'Cleocin Phosphate (0009-6582) (standalone)', 'CLINDAMYCIN 2-DIHYDROGEN PHOSPHATE [MI]', 'D01073', 'IDP-126 COMPONENT CLINDAMYCIN PHOSPHATE', 'AB01566857_01', 'Clindamycin Phoaphate Topical Solution USP, 1%', 'Clindamycin Phosphate Topical Solution USP, 1%', 'A817470', 'SR-01000872581', 'SR-01000872581-1', 'BRD-K27771035-001-02-5', 'Q27106184', 'CLINDAMYCIN PHOSPHATE IN 5% DEXTROSE IN PLASTIC CONTAINER', '(2R,3R,4S,5R,6R)-6-((1S,2S)-2-chloro-1-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)propyl)-4,5-dihydroxy-2-(methylthio)tetrahydro-2H-pyran-3-yl dihydrogen phosphate', '(2R,3R,4S,5R,6R)-6-((1S,2S)-2-chloro-1-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)propyl)-4,5-dihydroxy-2-(methylthio)tetrahydro-2H-pyran-3-yldihydrogenphosphate', '(2S-trans)-Methyl 7-chloro-6,7,8-trideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-L-threo-.alpha.-D-galacto-octopyranoside 2-(dihydrogen phosphate)', '[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propyl-pyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyl-tetrahydropyran-3-yl] dihydrogen phosphate', '[(2R,4R,5R)-6-[(2S)-2-chloro-1-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]-oxomethyl]amino]propyl]-4,5-dihydroxy-2-(methylthio)-3-oxanyl] dihydrogen phosphate', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, 2-(DIHYDROGEN PHOSPHATE)', 'L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(((1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, 2-(DIHYDROGEN PHOSPHATE), (2S-TRANS)-', 'L-THREO-alpha-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-, 2-(DIHYDROGEN PHOSPHATE)', 'Methyl 7-chloro-6,7,8-trideoxy-6-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside 2-dihydrogen phosphate', 'Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2- pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside 2-(dihydrogen phosphate)', 'METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(1-METHYL-TRANS-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-L-THREO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE 2-(DIHYDROGEN PHOSPHATE)', 'Clindamycin phosphate', 'Clindamycin phosphate', '24729-96-2']	504.146201	0.5064999999999993	both	mcedrug	pluskal_fda_drugs_5005_M17_id
AFJYYKSVHJGXSN-XHKIUTQPSA-N	AFJYYKSVHJGXSN	COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O	CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O	selamectin	"['selamectin', 'Revolution', '220119-17-5', 'UK-124,114', 'UK-124114', 'UNII-A2669OWX9N', 'A2669OWX9N', 'DTXSID6045903', 'Revolution (antibiotic)', '165108-07-6', 'Stronghold', 'DTXCID4025903', 'STRONGHOLD COMPONENT SELAMECTIN', 'SELAMECTIN COMPONENT OF STRONGHOLD', 'STRONGHOLD PLUS COMPONENT SELAMECTIN', 'UK 124114', 'SELAMECTIN COMPONENT OF STRONGHOLD PLUS', 'SELAMECTIN (MART.)', 'SELAMECTIN [MART.]', 'SELAMECTIN (USP-RS)', 'SELAMECTIN [USP-RS]', 'SELAMECTIN (USP MONOGRAPH)', 'SELAMECTIN [USP MONOGRAPH]', 'SELAMECTIN (EMA EPAR VETERINARY)', 'SELAMECTIN [EMA EPAR VETERINARY]', ""(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"", ""Avermectin A1a, 25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-, (5Z)-"", ""Avermectin A1a, 25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-"", 'selamectinum', 'Selamectina', 'Selamectine', 'Selarid', 'Revolt', 'SelaSpot', 'NCGC00095066-01', 'SENERGY', '25-cyclohexyl-25-de(1-methylpropyl)-5-deoxy-22 23-dihydro-5-(hydroxyimino)-avermectin B1 monosaccharide', 'SELAMECTIN [MI]', 'SELAMECTIN [INN]', 'Selamectin (USAN/INN)', 'SELAMECTIN [USAN]', 'SCHEMBL120105', 'Selamectin [USAN:INN:BAN]', 'SELAMECTIN [GREEN BOOK]', 'CHEMBL1908325', 'CHEBI:177562', 'EX-A3581', 'Tox21_111408', 'BDBM50588192', 'MFCD31621085', 'AKOS026749796', 'CS-7778', 'DB11459', 'NSC 758615', ""(2aE,4E,5'S,6S,6'S,7S,8E,11R,13R,15S,17aR,20aR,20bS)-6'-cyclohexyl-7-((2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy)-3',4',5',6,6',7,10,11,14,15,20a,20b-dodecahydro-20b-hydroxy-5',6,8,19-tetramethylspiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-17,20(17aH)-dione 20-oxime"", ""25-Cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-avermectin A1a"", ""Avermectin A1a, 25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-.alpha.-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-"", 'HY-107212', 'CAS-165108-07-6', 'D05813', 'J-014423', ""AVERMECTIN A1A, 25-CYCLOHEXYL-4'-O-DE(2,6-DIDEOXY-3-O-METHYL-.ALPHA.-L-ARABINO-HEXOPYRANOSYL)-5-DEMETHOXY-25-DE(1-METHYLPROPYL)-22,23-DIHYDRO-5(HYDROXYIMINO)-, (5Z)-"", ""AVERMECTIN A1A, 25-CYCLOHEXYL-4'-O-DE(2,6-DIDEOXY-3-O-METHYL-alpha-L-ARABINO-HEXOPYRANOSYL)-5-DEMETHOXY-25-DE(1-METHYLPROPYL)-22,23-DIHYDRO-5(HYDROXYIMINO)-, (5Z)-"", 'selamectin', 'Selamectin', '220119-17-5']"	769.440112	6.069800000000008	both	mcedrug	pluskal_fda_drugs_5005_M17_id
XSVMFMHYUFZWBK-NSHDSACASA-N	XSVMFMHYUFZWBK	CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1	CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1	rivastigmine	['rivastigmine', '123441-03-2', 'Exelon', 'Prometax', 'ENA 713 free base', 'Rivastigmine Teva', 'Nimvastid', 'Exelon Patch', 'rivastigmine hexal', '(S)-Rivastigmine', 'S-Rivastigmine', 'Rivastigmine sandoz', '(S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate', 'SDZ ENA 713', 'SDZ-212-713', 'UNII-PKI06M3IW0', '3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', 'PKI06M3IW0', 'm-((S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', '(S)-3-(1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', 'Rivastigmine Transdermal System', 'SDZ 212-713', 'CHEBI:8874', 'ENA-713D', '[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate', 'ONO-2540', 'CHEMBL636', 'SDZ-212713', 'RIVASTIGMINE 1 A PHARMA', '3-((1S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', 'DTXSID7023564', 'Carbamic acid, ethylmethyl-, 3-((1S)-1-(dimethylamino)ethyl)phenyl ester', 'RIVASTIGMINE 3M HEALTH CARE LTD', 'Ethylmethylcarbamic acid 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester', 'Carbamic acid, ethylmethyl-, 3-(1-(dimethylamino)ethyl)phenyl ester, (S)-', 'RIVASTIGMINE (MART.)', 'RIVASTIGMINE [MART.]', 'RIVASTIGMINE (USP-RS)', 'RIVASTIGMINE [USP-RS]', '3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate', 'RIVASTIGMINE (EP MONOGRAPH)', 'RIVASTIGMINE [EP MONOGRAPH]', 'RIVASTIGMINE (USP MONOGRAPH)', 'RIVASTIGMINE [USP MONOGRAPH]', 'Carbamic acid, N-ethyl-N-methyl-, 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester', 'SR-05000001475', 'rivastigminum', 'Rivastigmina', '3-((1S)-1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate', 'MFCD00871496', 'Prometax (TN)', 'Rivastigmine [USAN:INN:BAN:JAN]', 'Rivastigmine.tartrate', 'Rivastigmine impurity D', 'RIVASTIGMINE [MI]', 'RIVASTIGMINE [INN]', 'RIVASTIGMINE [JAN]', 'RIVASTIGMINE [USAN]', 'SCHEMBL2764', 'RIVASTIGMINE [VANDF]', 'ethylmethylcarbamic acid 3-[1-(dimethylamino)ethyl]phenyl ester', 'MLS003876822', 'BIDD:GT0316', 'RIVASTIGMINE [WHO-DD]', 'Rivastigmine (JAN/USP/INN)', 'DTXCID703564', 'GTPL6602', 'RIVASTIGMINE [EMA EPAR]', 'BDBM10620', 'BDBM11682', 'AMY3808', 'N06DA03', 'XSVMFMHYUFZWBK-NSHDSACASA-N', 'HMS2089H18', 'HMS3715P15', 'HMS3885B18', 'RIVASTIGMINE [ORANGE BOOK]', '(S)-3-[1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', '(S)-N-ethyl-3-((1-dimethyl-amino)ethyl)-N-methylphenylcarbamate', '3-((1S)-1-(Dimethylamino)ethyl)phenyl  N-ethyl-N-methylcarbamate', 'AKOS015896334', 'AC-8250', 'CCG-221197', 'CS-0946', 'DB00989', 'NCGC00167531-03', 'NCGC00167531-17', 'AS-73448', 'HY-17368', 'SMR002203623', 'NS00000463', 'R0250', 'S4687', 'D03822', 'D82061', 'AB01275472-01', 'AB01275472_02', 'AB01275472_03', 'EN300-7403044', 'Q411887', 'SR-05000001475-1', 'SR-05000001475-2', 'W-200966', '[3-[(1S)-1-dimethylaminoethyl]phenyl] N-ethyl-N-methylcarbamate', '3-((1S)-1-(Dimethylamino)ethyl)phenyl N-ethyl N-methyl carbamate', 'Ethyl-methyl-carbamic acid 3-(1-dimethylamino-ethyl)-phenyl ester', 'Ethyl-methyl-carbamic acid 3-((R)-1-dimethylamino-ethyl)-phenyl ester', 'Ethyl-methyl-carbamic acid 3-((S)-1-dimethylamino-ethyl)-phenyl ester', '2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', 'rivastigmine', 'Rivastigmine', '123441-03-2']	250.168128	2.24258	positive	mcedrug	pluskal_fda_drugs_5005_M17_id
QQLKULDARVNMAL-UHFFFAOYSA-N	QQLKULDARVNMAL	C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1	C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1	Icotinib	['Icotinib', '610798-31-7', 'Conmana', 'BPI-2009', 'N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine', 'CHEMBL2087361', 'BPI2009', '9G6U5L461Q', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine', '(1,4,7,10)Tetraoxacyclododecino(2,3-g)quinazolin-4-amine, N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-', 'N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine', 'Lcotinib', 'UNII-9G6U5L461Q', 'C22H21N3O4', 'icotinib,BPI-2009H', 'ICOTINIB [WHO-DD]', 'GTPL7641', 'SCHEMBL5843603', 'DTXSID20209952', 'EX-A306', 'QQLKULDARVNMAL-UHFFFAOYSA-N', 'HMS3651F12', '4-((3-ethynylphenyl)amino)-6,7-benzo-12-crown-4-quinazoline', 'BCP21716', 'BPI 2009', 'BDBM50391089', 'HY-15164A', 'MFCD22124501', 'NSC800770', 's2922', 'AKOS030231301', 'CCG-264757', 'DB11737', 'NSC-800770', 'SB16602', 'NCGC00386224-06', 'AC-32044', 'AS-55948', 'FT-0701617', 'NS00072579', 'SW219698-1', 'D11251', 'A868809', 'Q16868421', '(3-Ethynyl-phenyl)(7,8,10,11,13,14-hexahydro-6,9,12,15-tetraoxa-1,3-diazacyclododeca[b]naphthalen-4-yl)-amine', 'N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.0^{14,19]icosa-1(12),13,15,17,19-pentaen-18-amine', 'Icotinib (Hydrochloride)', '1204313-51-8', 'Icotinib', 'Icotinib (Hydrochloride)', '1204313-51-8']	391.153206	0.9899299999999998	both	mcedrug	pluskal_fda_drugs_5005_M17_id
VNFPBHJOKIVQEB-UHFFFAOYSA-N	VNFPBHJOKIVQEB	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	clotrimazole	['clotrimazole', '23593-75-1', 'Lotrimin', 'Canesten', 'Mycelex', 'Mycosporin', 'Clotrimazol', 'Empecid', 'Mykosporin', 'Gyne lotrimin', 'Chlotrimazole', 'Trimysten', 'Gyne-Lotrimin', 'Mycelex G', '1-(o-Chlorotrityl)imidazole', 'Rimazole', 'Gynix', 'Mono-baycuten', 'Mycelex Troches', 'Pedisafe', 'Mycelex 7', 'Tibatin', 'Lotrimin AF Cream', 'Lotrimin Af', 'Trivagizole 3', 'Desamix F', 'Mycelex-G', 'Mycelex OTC', 'Clotrimazolum', 'Gyne-Lotrimin 3', 'Canestine', 'Monobaycuten', 'Mycelex-7', 'Canifug', '(Chlorotrityl)imidazole', '1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole', 'BAY b 5097', 'Fem Care', 'Mycofug', 'BAY 5097', 'Mycelex-7 Combination Pack', 'Canestene', 'Clomatin', 'Cutistad', 'Lotrimax', 'Lotrimin AF Jock-Itch Cream', 'Stiemazol', 'Esparol', 'Mycelax', 'Nalbix', 'Gino-Lotremine', 'Gyne-Lotrimin Combination Pack', 'Pan-Fungex', '1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole', 'Gyne-Lotrimin 3 Combination Pack', 'Bay-B 5097', 'clotrimeizol', 'Trivagizole', 'Jidesheng', '1-[(2-Chlorophenyl)diphenylmethyl]-1H-imidazole', 'FB 5097', '1-(o-Chlorophenyldiphenylmethyl)imidazole', '(2-Chlorophenyl)diphenyl-1-imidazolylmethane', 'NSC 257473', '1H-Imidazole, 1-[(2-chlorophenyl)diphenylmethyl]-', 'Diphenyl(2-chlorophenyl)(1-imidazolyl)methane', 'Diphenyl-(2-chlorophenyl)-1-imidazolylmethane', 'Lotrimin (TN)', '1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole', 'Mycelex (TN)', 'Clotrimazol [INN-Spanish]', 'Clotrimazolum [INN-Latin]', 'DRG-0072', 'chlortrimazole', '1-[(2-chlorophenyl)-diphenylmethyl]imidazole', 'GNF-Pf-3499', 'CCRIS 6245', 'B 5097', 'HSDB 3266', 'Bis-phenyl-(2-chlorophenyl)(1-imidazoyl)methane', '1H-Imidazole, 1-((2-chlorophenyl)diphenylmethyl)-', 'Mycelex: MycosporinRimazole', 'Methane, bis-phenyl-(2-chlorophenyl)-1-imidazolyl-', 'EINECS 245-764-8', 'Bay b 9057', 'NSC257473', '1-(2-chlorotrityl)imidazole', 'Bisphenyl-(2-chlorphenyl)-1-imidazolyl-methan', 'Prestwick_120', 'NSC-257473', 'UNII-G07GZ97H65', 'BRN 0622318', 'CHEBI:3764', '1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole', 'DTXSID7029871', 'G07GZ97H65', '1-((o-Chloro-phenyl)diphenylmethyl)imidazole', 'BAY-5097', 'Bis-fenil-(2-clorofenil)-1-imidazolil-metano', 'Lopac-C-6019', 'MFCD00057220', 'SVT-15652', 'CHEMBL104', 'MLS000028502', 'DTXCID009871', 'Klotrimazole', '1-[(2-chlorophenyl)-diphenyl-methyl]imidazole', '5-23-04-00291 (Beilstein Handbook Reference)', 'Imidazole, 1-(o-chloro-alpha,alpha-diphenylbenzyl)-', '1-(o-Chloro-.alpha.,.alpha.-diphenylbenzyl)imidazole', 'LOTRISONE COMPONENT CLOTRIMAZOLE', 'Clotrimazole [USAN:USP:INN:BAN:JAN]', 'NCGC00015251-02', 'Clotrimaderm', 'SMR000058306', 'CLOTRIMAZOLE COMPONENT OF LOTRISONE', 'FemCare', 'Lotrimin Lotion', 'Canesten Cream', 'CAS-23593-75-1', 'Clotrimazole 100 microg/mL in Acetonitrile', 'Lotrimin Cream', 'Mycelex Cream', 'Myclo Cream', 'Myclo-Gyne', 'Clotrimazol (INN-Spanish)', 'Clotrimazolum (INN-Latin)', 'Neo-Zol Cream', 'Bis-phenyl-(2-chlorophenyl)-1-imidazoyl)methane', 'Mycelex Twin Pack', 'CLOTRIMAZOLE (MART.)', 'CLOTRIMAZOLE [MART.]', 'Lotrimin AF Lotion', 'CLOTRIMAZOLE (USP-RS)', 'CLOTRIMAZOLE [USP-RS]', 'CLOTRIMAZOLE (EP IMPURITY)', 'CLOTRIMAZOLE [EP IMPURITY]', 'CLOTRIMAZOLE (EP MONOGRAPH)', 'CLOTRIMAZOLE (USP IMPURITY)', 'CLOTRIMAZOLE [EP MONOGRAPH]', 'CLOTRIMAZOLE [USP IMPURITY]', 'Canesten 1-Day Therapy', 'Canesten 3-Day Therapy', 'Canesten 6-Day Therapy', 'CLOTRIMAZOLE (USP MONOGRAPH)', 'CLOTRIMAZOLE [USP MONOGRAPH]', 'Clotrimazole (USAN:USP:INN:BAN:JAN)', 'Canesten 1-Day Cream Combi-Pak', 'Canesten Combi-Pak 1-Day Therapy', 'Canesten Combi-Pak 3-Day Therapy', 'SR-01000075771', '1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazole', 'clortrimazole', 'clotrimazolo', 'Coltrimazole', 'Alevazol', 'Femmesil', 'Footlogix', 'Fortinia', 'Lakesia', 'Pedesil', 'Ringworm', 'Otomax', 'SilkaRingworm', 'UpandUp', 'HEBAntifungal', 'Mycelex Troche', 'Ringworm Cream', 'Clotrima Top', 'Fungistat Max', 'KrogerJock Itch', 'TM-Clotrimazole', 'Cura Hongo', 'TopCareAntifungal', 'Athlete s Foot', 'Fortinia OF', 'Gyne-Lotrimin3', 'Micotrin AC', 'Clotrimazole 1%', 'CVS Clotrimazole', 'DermatinAntifungal', 'FungicureIntensive', 'Mycozyl AC', 'ringworm treatment', 'Votriza-AL', 'Equate Jock Itch', 'Rexall Jock Itch', 'Clotrimaderm Cream', 'Drs. Clotrimazole', 'Dynarex Antifungal', 'Fungazoil Advanced', 'Major Clotrimazole', 'WalgreensJock Itch', 'Anti-Fungal Cream', 'Clotrimazole,(S)', 'Publixathletic foot', 'UpandUpClotrimazole', 'meijerAthletes Foot', 'Shoprite Antifungal', 'Athlete s FootAfac', 'Jock ItchAntifungal', 'Clotrimazole topical', 'Hua Tuo Xian Gao', 'Aspiera Anti-fungal', 'CAREONEClotrimazole', 'Cura HongoAntifungal', 'Cvshealth Antifungal', 'Zapotol Clotrimazole', 'meijerClotrimazole 3', 'PRO-EXAnti Fungal', 'CANESTENV', 'CLOT', 'ClotrimazoleJock Itch', 'Fungicure Liquid Gel', 'Oheal Ringworm Cream', 'Rexall Athletes Foot', 'Shopko Athletes Foot', 'Clotrimazole 1.0%', 'sunmarkClotrimazole 3', 'CAREALL Clotrimazole', 'lmnoop tinea treatment', 'PerfectHeal Antifungal', 'Topcare Athletes Foot', 'TopCareClotrimazole 3', 'Walgreens Clotrimazole', 'Bis-fenil-(2-clorofenil)-1-imidazolil-metano [Italian]', 'Bisphenyl-(2-chlorphenyl)-1-imidazolyl-methan [German]', 'Clotrimazoil Antifungal', 'Clotrimazole Antifungal', 'CVSAntifungal Ringworm', 'Foot Care Clotrimazole', 'lmnoop jock itch cream', 'Best ChoiceClotrimazole', 'CLOTRIMAZOL DUAL', 'clotrimazole crystalline', 'JOCK-EZE', 'PedesilMaximum Strength', 'WinCo Foods Antifungal', 'Clotrimazole Cream 1%', 'KrogerATHLETES FOOT', 'Spectrum_001343', 'WalgreensClotrimazole 3', 'CPD000058306', 'PRO-EX', 'AKIN ANTI-FUNGAL', 'Clotrimazole (Canesten)', 'Our FamilyAthletes Foot', 'Signature CareJock Itch', 'up and up athletes foot', 'ClotrimazoleAthletes Foot', 'Terrasil Tinea Treatment', 'Astonea Clotrimazole 1%', 'TerrasilMed ANTIFUNGAL', 'Good Sense Athletes Foot', 'Prestwick0_000267', 'Prestwick1_000267', 'Prestwick2_000267', 'Prestwick3_000267', 'Spectrum2_000128', 'Spectrum3_000359', 'Spectrum4_000295', 'Spectrum5_000781', 'CLOTRIMAZOLE [MI]', 'Healthy Accents Antifungal', 'lmnoop athletes foot Cream', 'Manuka Honey Eczema Cream', 'CLOTRIMAZOLE [INN]', 'CLOTRIMAZOLE [JAN]', 'SUNMARK CLOTRIMAZOLE', 'Dr Sheffield Athletes Foot', 'Quality Choice Clotrimazole', 'Rite Aidantifungal ringworm', 'Terrasil Ringworm Treatment', 'C 6019', 'CLOTRIMAZOLE [USAN]', 'CVS PharmacyClotrimazole 3', 'iShancare ringworm treatment', 'NCIMech_000609', 'Western FamilyAthletes Foot', 'cid_2812', 'SCHEMBL3850', 'Terrasil Tinea TreatmentMAX', 'Family Wellness Clotrimazole', 'Forticept Antifungal Cooling', 'CLOTRIMAZOLE [VANDF]', 'Lucky SuperSoftAthletes Foot', 'BIDD:PXR0036', 'ishancare jock itch treatment', 'Lopac0_000315', 'Quality Choice Athletes Foot', 'Terrasil Jock-Itch Treatment', 'Up and Up Jock Itch Relief', 'BSPBio_000114', 'BSPBio_002057', 'Clotrimazole 1%Athletes Foot', 'ishancare athletes foot Cream', 'KBioGR_000850', 'KBioSS_001823', 'Forticept Antifungal Foot Gel', 'MLS000758243', 'MLS001423972', 'BIDD:GT0450', 'Budpak Antifungal Clotrimazole', 'CLOTRIMAZOLE [WHO-DD]', 'DivK1c_000665', 'GOODSENSE ATHLETES FOOT', 'Meijer Clotrimazole Antifungal', 'SPECTRUM1500200', 'BAY b5097', 'BAYb 5097', 'Exchange Select Atheletes foot', 'Fastrin Anti-Fungal Skin Care', 'ishancare anti-fungal treatment', 'lmnoop serious antifungal cream', 'Smooth Gator Fungus Eliminator', 'SPBio_000176', 'SPBio_002333', 'Terrasil Anti-fungal Treatment', 'Terrasil Ringworm TreatmentMAX', 'Atopalm Clotrimazole Antifungal', 'AU KAH CHUEN ANTIFUNGAL', 'Clotrimazole Transdermal Liquid', 'Meijer Athletes Foot Cream AF', 'Veltrim 1% Dermatologic Cream', 'BPBio1_000126', 'Forticept Antifungal Foot Cream', 'GTPL2330', 'Leader Clotrimazole Anti-fungal', 'Jock ItchClotrimazole Antifungal', 'component of Otomax (Salt/Mix)', 'CVS ClotrimazoleMaximum Strength', 'Gyne-Lotrimin3 Combination Pack', 'Oheal Manuka Honey Eczema Cream', 'SIMPLY VITAL Antifungal Cream', 'Terrasil Jock-Itch TreatmentMAX', 'BDBM31774', 'Clotrimazole (JP17/USP/INN)', 'HMS502B07', 'KBio1_000665', 'KBio2_001823', 'KBio2_004391', 'KBio2_006959', 'KBio3_001277', 'Soundbody Clotrimazole Antifungal', 'Terrasil Rapid-clear Anti-fungal', 'Walgreens Clotrimazole Antifungal', 'A01AB18', 'Blossom Pharmaceuticals Antifungal', 'CLOTRIMAZOLE [GREEN BOOK]', 'Clotrimazole 1% Antifungal Cream', 'D01AC01', 'G01AF02', 'Imidazole, 1-(o-chloro-.alpha.,.alpha.-diphenylbenzyl)-', 'Athletes Foot AntifungalAntifungal', 'component of Lotrimax (Salt/Mix)', 'Good Neighbor PharmacyClotrimazole', 'Jock Itch Cream with Clotrimazole', 'NINDS_000665', 'Terrasil Anti-Fungal TreatmentMAX', 'Thera plus Antifungal Clotrimazole', 'CLOTRIMAZOLE [ORANGE BOOK]', 'Good Sense Athletes Footantifungal', 'HMS1568F16', 'HMS1920O21', 'HMS2051E11', 'HMS2091G10', 'HMS2095F16', 'HMS2235E20', 'HMS3260P12', 'HMS3369I03', 'HMS3393E11', 'HMS3655I09', 'HMS3712F16', 'Pharmakon1600-01500200', 'HUA TUO XIAN GAO ANTIFUNGAL', 'Imidazole,.alpha.-diphenylbenzyl)-', 'Rugby Clotrimazole Antifungal Cream', 'Terrasil Foot and Nail Anti-fungal', 'Aardora Anti-FungalMaximum Strength', 'BCP02150', 'Clotrimazole for peak identification', 'First Aid Research Antifungal .5oz', 'RUGBY ANTIFUNGAL CLOTRIMAZOLE', 'Tox21_110111', 'Tox21_300415', 'Tox21_500315', 'Astonea Clotrimazole 1%Athletes Foot', 'Athlete Foot Cream with Clotrimazole', 'CCG-35563', 'Good Neighbor PharmacyClotrimazole 3', 'NSC756700', 's1606', 'AKOS005607024', 'Fungicure Manicure Pedicure Liquid Gel', 'Tox21_110111_1', '1MED Clotrimazole 1% Antifungal Cream', 'Clotrimazole Topical Solution USP, 1%', 'CS-1926', 'CVS PharmacyITCH RELIEF ANTIFUNGAL', 'DB00257', 'footlogix intensive carediabetic formula', 'LP00315', 'NC00035', 'NSC-756700', 'SB17418', 'SDCCGSBI-0050303.P005', 'Fungicure Manicure Pedicure Anti Fungal', 'IDI1_000665', 'LEADER ATHLETES FOOT CLOTRIMAZOLE', 'MRF-0000070', 'QTL1_000024', 'APTRIMAZOLE1.0% ANTIFUNGAL CREAM', 'Clotrimazole 1% Topical Antifungal Cream', 'First Aid Research Antifungal Cream 1oz', 'NCGC00015251-01', 'NCGC00015251-03', 'NCGC00015251-04', 'NCGC00015251-05', 'NCGC00015251-06', 'NCGC00015251-07', 'NCGC00015251-08', 'NCGC00015251-09', 'NCGC00015251-10', 'NCGC00015251-11', 'NCGC00015251-12', 'NCGC00015251-13', 'NCGC00015251-14', 'NCGC00015251-27', 'NCGC00093761-01', 'NCGC00093761-02', 'NCGC00093761-03', 'NCGC00093761-04', 'NCGC00093761-05', 'NCGC00093761-06', 'NCGC00254538-01', 'NCGC00261000-01', '117829-71-7', 'AS-13816', 'HY-10882', 'OcculusSkin Hydrating Topical Foam CLO-1', 'SY051361', 'Terrasil Tinea Treatment Maximum Strength', '1-(2-Chloro-?,?-diphenylbenzyl)imidazole', 'SBI-0050303.P004', 'Terrasil Antifungal Cream Maximum Strength', '1-[(2-Chlorophenyl)diphenylmethyl]imidazole', 'AB00051951', 'C2867', 'EU-0100315', 'NS00000282', 'SW196431-5', 'Terrasil JockItch Treatment Maximum Strength', 'Botanimedix TineaRX Antifungal Drying Emulsion', 'Terrasil Jock Itch Treatment Maximum Strength', 'C06922', 'D00282', 'Terrasil Athletes Foot AntiFungal Treatment Max', '1-(.alpha.-(2-Chlorophenyl)benzhydryl)imidazole', '1-[(2-chlorophenyl)-di(phenyl)methyl]imidazole', 'AB00051951-14', 'AB00051951_15', 'AB00051951_16', 'Clotrimazole, VETRANAL(TM), analytical standard', 'EN300-7409200', 'A816789', 'Q413546', 'Terrasil Foot and Nail Anti-FungalMaximum Strength', '1H-Imidazole, 1-[(2-chlorophenyl)-diphenylmethyl]', 'SR-01000075771-1', 'SR-01000075771-6', 'SR-01000075771-8', 'W-107394', '1-[(2-Chloro-phenyl)-diphenyl-methyl]-1H-imidazole', 'BRD-K15916496-001-14-7', 'SR-01000075771-10', '3ACDFDF8-38E3-4368-85D0-BDF8AE1E6591', 'Clotrimazole, British Pharmacopoeia (BP) Reference Standard', 'Clotrimazole, European Pharmacopoeia (EP) Reference Standard', 'OcculusSKIN HYDRATING TOPICAL FOAM CLO-1 ANTIFUNGAL FOAM', 'Clotrimazole, United States Pharmacopeia (USP) Reference Standard', '1-(o-Chlorotrityl)imidazole;1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole', 'Clotrimazole for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Clotrimazole, Pharmaceutical Secondary Standard; Certified Reference Material', 'clotrimazole', 'Clotrimazole', '23593-75-1']	344.108026	5.212570000000005	positive	mcedrug	pluskal_fda_drugs_5005_M17_id
CVHZOJJKTDOEJC-UHFFFAOYSA-N	CVHZOJJKTDOEJC	O=C1NS(=O)(=O)c2ccccc12	O=C1NS(=O)(=O)c2ccccc12	saccharin	['saccharin', '81-07-2', 'o-Benzoic sulfimide', 'o-Sulfobenzimide', 'Saccharine', 'Saccharimide', 'Benzosulfimide', 'Benzoic sulfimide', 'Garantose', 'o-Benzosulfimide', 'Benzosulphimide', 'Saccharinol', 'Saccharinose', 'Gluside', 'Saccharin insoluble', 'Benzosulfinide', 'Hermesetas', 'Saccharol', 'Glucid', 'Sweeta', 'Benzoic sulphimide', 'Kandiset', 'Sacarina', 'Sucrette', 'Zaharina', 'Sykose', 'Saxin', 'Saccharin acid', 'o-Benzoyl sulfimide', 'Sucre edulcor', '1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide', 'Benzo-2-sulphimide', 'Benzoylsulfonic Imide', 'o-Benzosulphimide', 'Insoluble saccharin', '1,2-Benzisothiazol-3(2H)-one 1,1-dioxide', 'Natreen', 'Sacharin', 'o-Benzoic sulphimide', 'o-Benzoyl sulphimide', 'o-Sulfobenzoic acid imide', '2-Sulphobenzoic imide', '2,3-Dihydro-3-oxobenzisosulfonazole', '550 Saccharine', 'Anhydro-o-sulfaminebenzoic acid', 'Benzo[d]isothiazol-3(2H)-one 1,1-dioxide', 'Benzoic acid sulfimide', '1,2-Dihydro-2-ketobenzisosulfonazole', '3-Benzisothiazolinone 1,1-dioxide', 'Benzosulfimide, O-', 'Rcra waste number U202', 'Sulfobenzimide, O-', '3-Hydroxybenzisothiazole S,S-dioxide', 'Saccharinum', '2,3-Dihydro-3-oxobenzisosulphonazole', '1,2-Dihydro-2-ketobenzisosulphonazole', 'Benzo-sulphinide', '1,2-Benzisothiazolin-3-one 1,1-dioxide', '3-Hydroxybenzisothiazole-S,S-dioxide', '2-Sulfobenzoic acid imide', 'Saccharin, insoluble', '1,1-dioxo-1,2-benzothiazol-3-one', 'SACCHARIN SODIUM', 'HSDB 669', 'Syncal', 'DTXSID5021251', 'o-Benzoic acid sulfimide', '1,2-Benzisothiazolin-3-one, 1,1-dioxide', 'UNII-FST467XS7D', 'NSC 5349', 'NSC 5731', 'NSC-5349', 'EINECS 201-321-0', 'FST467XS7D', 'Cristallose', 'Crystallose', 'Kristallose', 'Willosetten', 'Madhurin', 'Sucromat', 'Sodium saccharin', 'INS NO.954(I)', 'CHEBI:32111', 'Saccharin soluble', 'Sodium saccharide', 'Sodium saccharine', 'Soluble saccharin', 'AI3-38107', 'Saccharine soluble', 'INS-954(I)', 'Sodium saccharinate', 'Saccharin, sodium salt', 'E-954(I)', 'Sodium o-benzosulfimide', '1,1-Dioxide-1,2-benzisothiazolin-3-one', 'CHEMBL310671', 'DTXCID401251', '1,1-Dioxo-1,2-benzisothiazol-3(2H)-one', 'o-Sulfonbenzoic acid imide sodium salt', 'EC 201-321-0', '1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one', '1,1-Diox-1,2-benzisothiazol-3-one', '2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide', 'NCGC00094918-03', 'E954', 'SACCHARIN (II)', 'SACCHARIN [II]', 'Saccharin, soluble', '1,2-Benzisothiazoline-3-one 1,1-dioxide', 'SACCHARIN (IARC)', 'SACCHARIN [IARC]', '1,1-Dioxide-1,2-benzisothiazol-3(2H)-one', 'SACCHARIN (MART.)', 'SACCHARIN [MART.]', 'SACCHARIN (USP-RS)', 'SACCHARIN [USP-RS]', '128-44-9', 'Sacharin [Czech]', 'Saccharin [USAN]', '2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione', '2,3-Dihydro-1,2-benzoisothiazol-3-one-1,1-dioxide', 'Artificial sweetening substanz gendorf 450', 'SACCHARIN (EP MONOGRAPH)', 'SACCHARIN [EP MONOGRAPH]', 'Sodium 1,2 benzisothiazolin-3-one 1,1-dioxide', 'CAS-81-07-2', 'Saccharin [NF]', 'NSC4867', 'NSC5731', 'LSA', 'Tolunene-2-sulfonamide', '1,1-Dioxo-1,2-dihydro-benzo(d)isothiazol-3-one', 'RCRA waste no. U202', 'Glycophenol', 'Neosaccharin', 'SR-01000389315', '1,2-Benzothiazol-3(2H)-one 1,1-dioxide', 'ulfonylurea TP3', 'Benzo-2-sulfiide', 'O-Benzoylsulfimide', '2-Sulfobenzoicimide', 'M07 (saccharin)', 'O-Sulfobenzoic imide', 'Sweeta (TN)', 'o-sulphobenzoic imide', '2-Sulfobenzoic imide', 'Oxasulfuron metabolite', 'Spectrum_000213', 'Saccharin, >=98%', 'Saccharin, >=99%', 'SACCHARIN [FCC]', 'SACCHARIN [JAN]', 'SACCHARIN [MI]', 'SACCHARIN [HSDB]', 'SACCHARIN [INCI]', 'Saccharin (JP15/NF)', 'Saccharin (JP17/NF)', 'Spectrum2_001432', 'Spectrum3_001475', 'Spectrum4_000449', 'Spectrum5_001181', 'SACCHARIN [VANDF]', '1,2-benzisothiazol-3(2H)-one-1,1-dioxide', 'SACCHARINUM [HPUS]', 'WLN: T56 BSWMVJ', 'SACCHARIN [WHO-DD]', 'SCHEMBL3816', 'Saccharin, puriss., 98%', 'NCIOpen2_005140', 'NCIOpen2_005180', 'Saccharin (IN-00581)', 'BSPBio_003029', 'KBioGR_000838', 'KBioSS_000693', 'DivK1c_000164', 'SPECTRUM1501171', 'SPBio_001564', 'GTPL5432', 'BDBM29278', 'HMS500I06', 'KBio1_000164', 'KBio2_000693', 'KBio2_003261', 'KBio2_005829', 'KBio3_002529', 'NSC5349', '2q38', 'NINDS_000164', '1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one', 'HMS1921N03', 'HMS2092J09', 'Pharmakon1600-01501171', 'BCP29068', 'HY-Y0272', 'STR03759', '3-Benzisothiazolinone 1, 1-dioxide', 'o-Benzoic sulfimide;o-Sulfobenzimide', 'Tox21_111358', 'Tox21_201880', 'Tox21_302950', 'CCG-39011', 'MFCD00005866', 'NSC757878', 's4819', '2, 3-Dihydro-3-oxobenzisosulfonazole', '2,3-Dihydro-3-oxo-Benzisosulfonazole', 'AKOS000120481', 'AKOS017272711', 'Saccharin (only persons who manufacture are subject, no supplier notification)', 'Tox21_111358_1', '1, 2-Dihydro-2-ketobenzisosulfonazole', '1,2-Benzisothiazolinone, 1,1-Dioxide', 'DB12418', 'NSC-757878', 'IDI1_000164', '1.2-benzoisothiazole-3-on-1.1-dioxide', 'Benzisosulfonazole, 2,3-dihydro-3-oxo-', 'NCGC00094918-01', 'NCGC00094918-02', 'NCGC00094918-04', 'NCGC00094918-05', 'NCGC00094918-06', 'NCGC00094918-07', 'NCGC00094918-09', 'NCGC00256329-01', 'NCGC00259429-01', '1,2-benzisothiazoline-3-one-1,1-dioxide', '1.2 -benzoisothiazole-3-on 1.1-dioxide', 'SBI-0051671.P002', '1, 2-Benzisothiazolin-3-one 1,1-dioxide', '1,2-benzisothiazol-3(2H)-one,1,1-dioxide', 'B0004', 'CS-0013120', 'NS00007781', 'EN300-18624', 'D01085', 'D70140', '1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide', '3-keto-2H,3H-1,2-benzisothiazole 1,1-dioxide', 'AB00052233-04', 'AB00052233_05', '1,2-Benzo(d)isothiazol-3(2H)-one 1,1-dioxide', '2,3-dihydro-1??,2-benzothiazole-1,1,3-trione', 'Q191381', 'Saccharin (229 degrees C) Melting Point Standard', '1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole', '1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9CI', '2,3-dihydro-1,2-benzisothiazol-3-one-1,1-dioxide', '2,3-dihydro-3-oxo-1,2-benzisothiazol-1,1-dioxide', 'SR-01000389315-2', 'W-200289', '03AC8EC2-D02A-464C-A7C3-7CABD643CC1E', '2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione', 'BRD-K46493214-001-03-4', '1, 2-Benzisothiazolin-3-one, 1,1-dioxide, sodium salt', '1, 2-Benzothiazol-3(2H)-one 1,1-dioxide sodium salt', 'F0001-2092', 'Z256708526', '1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt', '1,1-dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one', 'Saccharin, European Pharmacopoeia (EP) Reference Standard', 'Mettler-Toledo Calibration substance ME 51143091, Saccharin', 'Saccharin, United States Pharmacopeia (USP) Reference Standard', 'Saccharin, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9', 'Mettler-Toledo Calibration substance ME 51143091, Saccharin, traceable to primary standards (LGC)', 'saccharin', 'Saccharin', '81-07-2']	182.999014	-0.0440199999999999	negative	mcedrug	pluskal_fda_drugs_5005_M17_id
VSQQQLOSPVPRAZ-RRKCRQDMSA-N	VSQQQLOSPVPRAZ	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F	Trifluridine	"['Trifluridine', 'TRIFLUOROTHYMIDINE', '70-00-8', 'Viroptic', '5-Trifluorothymidine', 'Trifluoromethyldeoxyuridine', 'F3DThd', 'Trifluridina', 'Trifluridinum', 'Virophta', '5-(Trifluoromethyl)deoxyuridine', 'F3TDR', 'TFDU', '5-Trifluoromethyl-2-deoxyuridine', 'Trifluorothymine deoxyriboside', ""5-Trifluoromethyl-2'-deoxyuridine"", 'Trifluridinum [INN-Latin]', 'Trifluridina [INN-Spanish]', ""2'-Deoxy-5-trifluoromethyluridine"", '1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione', ""5-Trifluoro-2'-deoxythymidine"", 'alpha,alpha,alpha-Trifluorothymidine', 'NSC 75520', 'CCRIS 2348', 'Trifluridine (Viroptic)', 'NSC 529182', ""2'-Deoxy-5-(trifluoromethyl)uridine"", 'Thymidine, alpha,alpha,alpha-trifluoro-', ""Uridine, 2'-deoxy-5-(trifluoromethyl)-"", 'UNII-RMW9V5RW38', 'EINECS 200-722-8', 'F3T', 'RMW9V5RW38', 'BRN 0568095', 'DTXSID4046602', 'CHEBI:75179', 'HSDB 8126', 'MFCD00006534', 'NSC-75520', 'NSC-529182', 'CHEMBL1129', 'MLS000028361', 'Trifluridine [USAN:USP:INN]', 'DTXCID2026602', 'NSC75520', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-ribofuranosyl)-5-(trifluoromethyl)-', 'TAS-102 COMPONENT TRIFLURIDINE', 'TRIFLURIDINE COMPONENT OF LONSURF', 'S-95005 COMPONENT TRIFLURIDINE', 'Fluridine', 'SMR000058583', 'Trifluridinum (INN-Latin)', 'Trifluridina (INN-Spanish)', 'TRIFLURIDINE (MART.)', 'TRIFLURIDINE [MART.]', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'TRIFLURIDINE (USP-RS)', 'TRIFLURIDINE [USP-RS]', 'Trifluridine (USAN:USP:INN)', 'TRIFLURIDINE (EP MONOGRAPH)', 'TRIFLURIDINE [EP MONOGRAPH]', 'TRIFLURIDINE (USP MONOGRAPH)', 'TRIFLURIDINE [USP MONOGRAPH]', ""5-(Trifluoromethyl)-2'-deoxyuridine"", 'CF3dUrd', 'Viroptic (TN)', 'Trifluridin', 'triflorothymidine', 'NSC529182', ""5 Trifluoromethyl 2' deoxyuridine"", 'CAS-70-00-8', 'NCGC00166323-01', 'HS-0007', 'Trifluridinum (Latin)', 'Opera_ID_1810', '5-Trifluoromethylthymidine', 'TRIFLURIDINE [MI]', 'TRIFLURIDINE [INN]', 'TRIFLURIDINE [JAN]', 'Trifluoromethyl Deoxyuridine', 'TRIFLURIDINE [USAN]', 'cid_6256', 'SCHEMBL3479', 'TRIFLURIDINE [VANDF]', 'MLS001148248', 'MLS006010219', 'TRIFLURIDINE [WHO-DD]', 'Trifluridine (JAN/USP/INN)', 'GTPL8697', 'cid_6708818', 'S01AD02', 'HMS2233N19', 'HMS3715C14', 'TRIFLURIDINE [ORANGE BOOK]', ""5-trifluoromethyl-2''-deoxyuridine"", 'BCP09147', 'HY-A0061', 'Tox21_112411', 'BDBM50132298', 'Trifluorothymidine, >=99% (HPLC)', 'AKOS015919482', 'Tox21_112411_1', 'CCG-221056', 'CS-1602', 'DB00432', 'NCGC00166323-02', 'NCGC00166323-16', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione', 'BP-58659', 'SRI-10817-12', 'SRI-10817_14', 'AM20100660', 'S1778', 'SW199522-2', 'T2511', 'D00391', 'Thymidine, .alpha.,.alpha.,.alpha.-trifluoro-', 'A836733', 'EN300-24409722', 'SR-01000721911', 'J-700255', 'J-700357', 'Q2359590', 'SR-01000721911-2', 'BRD-K03243820-001-12-1', 'BRD-K03243820-001-25-3', 'Trifluridine, British Pharmacopoeia (BP) Reference Standard', 'Trifluridine;FTD;5-Trifluorothymidine;NSC 529182;NSC 75520', 'Trifluridine, United States Pharmacopeia (USP) Reference Standard', '1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione', '1-((2R,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-trifluoromethyl-1H-pyrimidine-2,4-dione', 'Trifluridine/tipiracil hydrochloride mixture', '733030-01-8', 'Trifluridine', 'Trifluridine/tipiracil hydrochloride mixture', '733030-01-8']"	296.062006	0.94117	negative	mcedrug	pluskal_fda_drugs_5005_M17_id
VQHSOMBJVWLPSR-WUJBLJFYSA-N	VQHSOMBJVWLPSR	OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO	OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO	maltitol	['maltitol', '585-88-6', 'D-Maltitol', 'Maltisorb', 'Amalty MR 100', 'Malbit', 'Maltit', '4-O-alpha-D-Glucopyranosyl-D-glucitol', 'Malti Mr', 'D-Glucitol, 4-O-a-D-glucopyranosyl-', 'Lycasin hbc', 'Maltisweet 3145', 'Sweetpearl p 200', 'Cerestar 16303', 'Malbit ch 16385', 'Maltitol (D-Maltitol)', 'Maltidex ch 16385', 'MFCD00006600', 'D-4-O-alpha-D-Glucopyranosylglucitol', 'MLS000069503', 'D65DG142WK', 'INS NO.965(I)', 'CHEBI:68428', 'INS-965(I)', '(2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol', 'E-965(I)', 'SMR000058608', 'alpha-D-glucopyranosyl-(1->4)-D-glucitol', '(2S,3R,4R,5R)-4-(((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,5,6-pentaol', 'Amalty', 'Maltitol [BAN:NF]', 'UNII-D65DG142WK', 'delta-Maltitol', 'HSDB 7971', 'Maltitol (NF)', 'EINECS 209-567-0', 'BRN 0089983', 'Maltitol, >=98%', 'MALTITOL [INCI]', 'Opera_ID_636', 'MALTITOL [FCC]', 'MALTITOL [II]', 'MALTITOL [MART.]', 'MALTITOL [USP-RS]', 'D-Glucopyranosyl-D-glucitol', 'SCHEMBL15108', '5-17-07-00145 (Beilstein Handbook Reference)', 'MLS001148576', 'CHEMBL63558', 'MALTITOL [EP MONOGRAPH]', 'DTXSID0044444', '4-O-a-glucopyranosyl-D-sorbitol', 'HMS2234B21', 'alpha-D-Glc-(1->4)-D-Glc-ol', 'HY-B2122', '4-O-alpha-Glucopyranosyl-D-sorbitol', 'alpha-D-Glcp-(1->4)-D-Glc-ol', 's3950', 'AKOS030573282', 'alpha-D-glucosyl-(1->4)-D-glucitol', 'CCG-267963', 'SMP1_000186', 'CS-15369', 'D-Glucitol, 4-O-alpha-D-glucopyranosyl-', 'E965', 'CS-0020280', 'D-Glucitol, 4--O-.alpha.-D-glucopyranosyl', 'delta-4-O-alpha-delta-Glucopyranosylglucitol', 'Glucitol, 4-O-alpha-D-glucopyranosyl-, D-', 'M0601', 'M0797', 'NS00079925', '4-O-alpha-delta-Glucopyranosyl-delta-glucitol', 'D04845', 'Q423882', 'SR-01000759231', 'Q-101038', 'SR-01000759231-4', 'Maltitol, European Pharmacopoeia (EP) Reference Standard', 'Maltitol, United States Pharmacopeia (USP) Reference Standard', 'Maltitol, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3R,4R,5R)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexane-1,2,3,5,6-pentaol', '(2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol', '(2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol', '(2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexane-1,2,3,5,6-pentol', 'maltitol', 'Maltitol', '585-88-6']	344.131862	-5.761199999999992	negative	mcedrug	pluskal_fda_drugs_5005_M18_id
GHXZTYHSJHQHIJ-UHFFFAOYSA-N	GHXZTYHSJHQHIJ	NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1	NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1	55-56-1	"['55-56-1', 'Chlorhexidine Base', 'Chlorohexidine', 'Nolvasan', 'MFCD00009673', '(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine', 'Epitope ID:115577', 'HMS3373P16', 'AKOS026749998', 'NCGC00016246-12', '2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine', 'SY066631', 'FT-0602988', 'NS00003107', 'D78200', 'Q15646788', 'Chlorhexidine dihydrochloride', 'CHLORHEXIDINE HYDROCHLORIDE', '3697-42-5', 'Chlorhexidine HCl', 'Arlacide H', 'Caswell No. 481F', 'Dantroche hibitane', 'Chlorhexidinium dichloride', 'chlorhexidine', 'AY-5312', 'EINECS 223-026-6', 'UNII-E64XL9U38K', 'EPA Pesticide Chemical Code 481700', 'Chlorhexidine (dihydrochloride)', 'E64XL9U38K', 'NSC-756679', ""2,4,11,13-Tetraazatetradecanediimidamide, N,N''-bis(4-chlorophenyl)-3,12-diimino-, dihydrochloride"", 'DTXSID7047144', ""1,1'-Hexamethylenebis(5-(p-chlorophenyl)biguanide) dihydrochloride"", ""Biguanide, 1,1'-hexamethylenebis(5-(p-chlorophenyl)-, dihydrochloride"", 'NSC 756679', 'Chlorhexidine hydrochloride [USAN:USP:BAN:JAN]', '2,4,11,13-TEtraazatetradecanamide, 14-[(4-chlorophenyl)amino]-3,12,14-triimino', ""2,4,11,13-Tetraazatetradecanediimidamide, N,N'-bis(4-chlorophenyl)-3,12-diimino-, dihydrochloride"", ""1,1'-HEXAMETHYLENEBIS(5-(P-CHLOROPHENYL)BIGUANIDE)DIHYDROCHLORIDE"", 'N1,N14-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-Tetraazatetradecanediimidamide dihydrochloride', 'CHLORHEXIDINE HYDROCHLORIDE (MART.)', 'CHLORHEXIDINE HYDROCHLORIDE [MART.]', 'Chlorhexidine hydrochloride (USAN:USP:BAN:JAN)', 'CHLORHEXIDINE HYDROCHLORIDE (USP IMPURITY)', 'CHLORHEXIDINE HYDROCHLORIDE (USP MONOGRAPH)', 'CHLORHEXIDINE HYDROCHLORIDE [USP IMPURITY]', 'CHLORHEXIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'CHLORHEXIDINE DIHYDROCHLORIDE (EP MONOGRAPH)', 'CHLORHEXIDINE DIHYDROCHLORIDE [EP MONOGRAPH]', ""1,1'-Hexamethylenebis(5-(4-chlorophenyl)biguanide) dihydrochloride"", ""1,1'-Hexamethylenebis[5-(4-chlorophenyl)biguanide] Dihydrochloride"", 'Nolvasan Cap-Tabs', 'Nolvasan Suspension', 'Dantroche hibitane (TN)', 'Hydrochloride, Chlorhexidine', 'SCHEMBL3616', 'Chlorhexidine dihydrochloirde', 'SPECTRUM1500177', 'CHEMBL1484251', 'DTXCID5027144', 'SCHEMBL23926400', 'CHEBI:31393', 'HMS1920M21', 'HY-B1145', 'Tox21_302689', ""1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide), dihydrochloride"", 'CCG-38942', 'MFCD00068998', 's3067', 'AKOS015895378', 'Chlorhexidine dihydrochloride, >=98%', 'AC-4684', 'CS-4749', 'KS-5084', 'Chlorhexidine hydrochloride (JP17/USP)', 'CHLORHEXIDINE HYDROCHLORIDE [JAN]', 'NCGC00094621-01', 'NCGC00094621-02', 'NCGC00256637-01', 'CHLORHEXIDINE DIHYDROCHLORIDE [MI]', 'CHLORHEXIDINE HYDROCHLORIDE [USAN]', 'CAS-3697-42-5', 'CHLORHEXIDINE DIHYDROCHLORIDE [INCI]', 'CHLORHEXIDINE HYDROCHLORIDE [WHO-DD]', 'CHLORHEXIDINE DIHYDROCHLORIDE [WHO-IP]', 'CHLORHEXIDINE HYDROCHLORIDE [GREEN BOOK]', 'D01345', 'A823488', 'W-106576', '2,4,11,13-TEtraazatetradecanamide,14-[(4-chlorophenyl)amino]-3,12,14-triimino', 'Chlorhexidine dihydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Chlorhexidine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;dihydrochloride', '2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine dihydrochloride', '55-56-1', 'Chlorhexidine (dihydrochloride)', '3697-42-5']"	504.203196	2.5753800000000027	both	mcedrug	pluskal_fda_drugs_5005_M18_id
XRCFXMGQEVUZFC-UHFFFAOYSA-N	XRCFXMGQEVUZFC	COc1ccc(C2C(=O)c3ccccc3C2=O)cc1	COc1ccc(C2C(=O)c3ccccc3C2=O)cc1	anisindione	['anisindione', '117-37-3', 'Miradon', '2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione', 'Anisin indandione', 'Unidone', '2-p-Anisyl-1,3-indandione', 'Andion', 'Anisindiona', 'Anisindionum', '1H-Indene-1,3(2H)-dione, 2-(4-methoxyphenyl)-', '2-(4-Methoxyphenyl)indan-1,3-dione', '2-(p-Methoxyphenyl)indane-1,3-dione', '2-para-Anisyl-1,3-indandione', '2-(p-Methoxyphenyl)-1,3-indandione', '2-(4-methoxyphenyl)indene-1,3-dione', 'SPE 2792', 'Anisindionum [INN-Latin]', 'Anisindiona [INN-Spanish]', 'HSDB 3205', 'UNII-S747T1ERAJ', 'EINECS 204-186-6', 'S747T1ERAJ', 'Anisindione (INN)', 'NSC-759629', 'BRN 1880681', '1,3-Indandione, 2-(p-methoxyphenyl)-', '1,3-Indanedione, 2-(4-methoxyphenyl)-', 'DTXSID3022611', 'CHEBI:133809', 'CHEMBL712', '2-(4-Methoxy-phenyl)-indan-1,3-dione', 'MLS000554135', 'DTXCID102611', '3-08-00-02931 (Beilstein Handbook Reference)', 'MFCD00176194', 'NSC 759629', '2-(4-methoxyphenyl)-2,3-dihydro-1H-indene-1,3-dione', 'NCGC00094969-01', 'SMR000146452', 'ANISINDIONE [INN]', 'Anisindionum (INN-Latin)', 'Anisindiona (INN-Spanish)', 'ANISINDIONE (MART.)', 'ANISINDIONE [MART.]', 'CAS-117-37-3', 'Miradon (TN)', 'SR-01000642873', 'Anisindione [INN:BAN:NF]', 'UNIDIONE', 'Spectrum_001355', 'ANISINDIONE [MI]', 'Opera_ID_1613', 'Spectrum2_000427', 'Spectrum3_001525', 'Spectrum4_000723', 'Spectrum5_000960', 'ANISINDIONE [HSDB]', 'ANISINDIONE [VANDF]', 'Oprea1_729452', 'SCHEMBL49379', 'ANISINDIONE [WHO-DD]', 'BSPBio_002910', 'KBioGR_000986', 'KBioSS_001835', 'MLS001201835', 'DivK1c_000336', 'SPECTRUM1502198', '2-[4-(methyloxy)phenyl]-1H-indene-1,3(2H)-dione', 'SPBio_000414', 'GTPL6960', 'HMS501A18', 'KBio1_000336', 'KBio2_001835', 'KBio2_004403', 'KBio2_006971', 'KBio3_002410', 'ANISINDIONE [ORANGE BOOK]', 'NINDS_000336', 'XRCFXMGQEVUZFC-UHFFFAOYSA-N', 'HMS1921L18', 'HMS2092F04', 'HMS2231B10', 'HMS3369M11', 'Pharmakon1600-01502198', 'HY-B0924', 'Isopropyl N-Acetyl-?-D-glucosamine', 'Tox21_111370', 'BDBM50280155', 'CCG-40244', 'NSC759629', 'AKOS000987728', 'Tox21_111370_1', 'DB01125', 'IDI1_000336', 'NCGC00094969-02', 'NCGC00094969-03', 'NCGC00094969-05', 'BS-52012', 'SY257597', 'SBI-0051739.P002', 'FT-0631668', 'NS00023783', 'SW220113-1', 'D07457', 'E77875', 'AB00052289_10', 'AB00052289_11', 'EN300-7478363', 'J-003611', 'Q3617574', 'SR-01000642873-1', 'SR-01000642873-3', 'SR-01000642873-4', 'Z56175413', 'anisindione', 'Anisindione', '117-37-3']	252.078644	2.23146	negative	mcedrug	pluskal_fda_drugs_5005_M18_id
VWAMTBXLZPEDQO-UZSBJOJWSA-N	VWAMTBXLZPEDQO	CCCN1CC(C)C(O)C(C)(O)C(CC)OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC1C	CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C	Gamithromycin	['Gamithromycin', '145435-72-9', 'Zactran', 'gamithromycinum', 'gamitromicina', 'ML-1709460', 'ML-460', 'ML-1,709,460', 'UNII-ZE856183S0', 'ZE856183S0', 'ML 1709460', 'DTXSID90904260', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-11-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-ethyl-3,4,10-trihydroxy-13-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7-propyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]-1-oxa-7-azacyclopentadecan-15-one', 'GAMITHROMYCIN (EMA EPAR VETERINARY)', 'GAMITHROMYCIN [EMA EPAR VETERINARY]', 'Gamithromycin [USAN:INN]', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-alpha-L-RIBO-HEXOPYRANOSYL)OXY)-2-ETHYL-3,4,10-TRIHYDROXY-3,5,8,10,12,14-HEXAMETHYL-7-PROPYL-11-((3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-beta-D-XYLO-HEXOPYRANOSYL)OXY)-1-OXA-7-AZACYCLOPENTADECAN-15-ONE', 'GAMITHROMYCIN [MI]', 'GAMITHROMYCIN [INN]', 'GAMITHROMYCIN [USAN]', 'CHEMBL2107342', 'CHEBI:195437', 'DTXCID101333409', 'GAMITHROMYCIN [GREEN BOOK]', 'EX-A1349', 'MFCD09954125', 's5328', 'AKOS016007692', 'CS-7858', 'DB11416', 'DS-4441', 'Gamithromycin 100 microg/mL in Methanol', 'AC-32611', 'HY-108365', 'C72760', 'A884620', 'J-008105', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)OXY)-2-ETHYL-3,4,10-TRIHYDROXY-3,5,8,10,12,14-HEXAMETHYL-7-PROPYL-11-((3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-.BETA.-D-XYLO-HEXOPYRANOSYL)OXY)-1-OXA-7-AZACYCLOPENTADECAN-15-ONE', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2,6-dideoxy-3-Cmethyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7-propyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-1-oxa-7-azacyclopentadecan-15-one', '(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-7-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside', '1-OXA-7-AZACYCLOPENTADECAN-15-ONE, 13-((2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)OXY)-2-ETHYL-3,4,10-TRIHYDROXY-3,5,8,10,12,14-HEXAMETHYL-7-PROPYL-11-((3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-.BETA.-D-XYLO-HEXOPYRANOSYL)OXY)-, (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-', '1-Oxa-7-azacyclopentadecan-15-one,13-((2,6-dideoy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy 3,5,8,10,12,14-hexamethyl-7-propyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-, ((2R*, 3S*,4R*,5S*,8R*,10R*,11R*,12S*,13S*,14R*))-', '1-Oxa-7-azacyclopentadecan-15-one,13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7-propyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,[2R-(2R*,3S*,4R*,5S*,8R*,10R*,11R*,12S*,13S*,14R*)]-', 'Gamithromycin', 'Gamithromycin', '145435-72-9']	776.539826	2.6809000000000056	both	mcedrug	pluskal_fda_drugs_5005_M18_id
GEFQWZLICWMTKF-CDUCUWFYSA-N	GEFQWZLICWMTKF	CC(N)C(O)c1cc(O)c(O)cc1	C[C@H](N)[C@H](O)c1cc(O)c(O)cc1	levonordefrin	['levonordefrin', '829-74-3', 'Corbadrine', 'Neo-Cobefrin', 'Nordefrin', 'alpha-Methylnoradrenaline', 'Corbadrinum', 'Corbadrina', 'L-Nordefrin', '4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol', '(-)-cobefrin', 'BA 2818', 'L-alpha-Methylnoradrenaline', 'Nordefrin, l-', 'Corbadrine [INN]', 'Levonordefrin [USP]', 'Nordefrin (-)-form', 'LevonordefrinCorbadrine', 'CHEBI:10304', 'alpha-Methylnorepinephrine', '74812-63-8', 'NSC-757084', 'Corbadrin', 'L-.alpha.-methylnoradrenaline', 'DTXSID6046349', 'L-norephedrine, 3,4-dihydroxy-', 'Corbadrine (INN)', 'Levonordefrin (USP)', 'R81X549E70', 'V008L6478D', '(-)-3,4-Dihydroxynorephedrine', 'BA-2818', 'CAS-829-74-3', 'Dl-corbadrine', '4-((1R,2S)-2-amino-1-hydroxypropyl)benzene-1,2-diol', 'DTXCID4026349', 'l-Cobefrin', 'Corbadrinum [INN-Latin]', 'Corbadrina [INN-Spanish]', '(-)3,4-Dihydroxynorephedrine', 'Nordefrin, (-)-', 'SR-05000002090', '3,4-Dihydroxynorephedrin', '(-)-alpha-(1-Aminoethyl)-3,4-dihydroxybenzyl alcohol', '1,2-Benzenediol, 4-(2-amino-1-hydroxypropyl)-, (R-(R*,S*))-', 'UNII-R81X549E70', 'UNII-V008L6478D', 'alpha-Me-NE', 'NCGC00163349-01', 'Neo-cobefrin (TN)', 'Spectrum_001642', 'alpha-(1-Aminoethyl)-3,4-dihydroxybenzyl alcohol', 'NORDEFRIN [MI]', 'Prestwick3_000739', 'Spectrum2_001055', 'Spectrum3_000480', 'Spectrum4_000032', 'Spectrum5_000912', 'Lopac-D-5290', 'CHEMBL677', 'CORBADRINE [MART.]', 'NORDEFRIN [WHO-DD]', 'CORBADRINE [WHO-DD]', '(+/-)-COBEFRIN', 'BSPBio_000698', 'BSPBio_002220', 'GTPL508', 'KBioGR_000463', 'KBioSS_002122', 'LEVONORDEFRIN [VANDF]', '(-)-alpha-Methylnoradrenaline', 'DivK1c_000315', 'SCHEMBL119171', 'SPECTRUM1500365', 'SPBio_001010', 'LEVONORDEFRIN [USP-RS]', 'BPBio1_000768', '4-[(1R,2S)-2-Amino-1-hydroxypropyl]-1,2-benzenediol', 'HMS500P17', 'KBio1_000315', 'KBio2_002122', 'KBio2_004690', 'KBio2_007258', 'KBio3_001440', '(-)-3,4-Dihydroxy Norephedrine', 'CHEBI:141146', 'GEFQWZLICWMTKF-CDUCUWFYSA-N', 'NINDS_000315', 'erythro-(-)-alpha-(1-Aminoethyl)-3,4-dihydrobenzyl alcohol', 'HMS1920J07', 'HMS2091P13', 'HMS2097C20', 'HMS3714C20', 'Pharmakon1600-01500365', 'LEVONORDEFRIN [ORANGE BOOK]', 'NORDEFRIN (-)-FORM [MI]', 'Tox21_112051', 'BDBM50223426', 'Benzyl alcohol, .alpha.-(1-aminoethyl)-3,4-dihydroxy-, erythro-(-)-', 'CCG-40121', 'LEVONORDEFRIN [USP MONOGRAPH]', 'NSC757084', 'AKOS006280500', 'Tox21_112051_1', 'DB06707', 'NSC 757084', 'IDI1_000315', 'NCGC00015345-01', 'NCGC00016542-01', 'NCGC00016542-02', 'NCGC00016542-03', 'NCGC00016542-04', 'NCGC00016542-05', 'NCGC00016542-06', 'MS-22982', '(1r,2s)-(-)-3,4-dihydroxynorephedrine', 'SBI-0051428.P003', 'HY-107915', 'AB00513909', 'CS-0030862', 'NS00068182', 'D02388', 'F82166', 'AB00052030_04', 'SR-05000002090-1', 'SR-05000002090-2', 'Q12745763', '(+/-)-GA-(1-AMINOETHYL)-3,4-DIHYDROXYBENZYL ALCOHOL', '(-)-.ALPHA.-(1-AMINOETHYL)-3,4-DIHYDROXYBENZYL ALCOHOL', '1,2-BENZENEDIOL, 4-((1R,2S)-2-AMINO-1-HYDROXYPROPYL)-', 'Levonordefrin, United States Pharmacopeia (USP) Reference Standard', '1,2-BENZENEDIOL, 4-((1R,2S)-2-AMINO-1-HYDROXYPROPYL)-, REL-', '1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYPROPYL)-, (R*,S*)-(+/-)-', '1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYPROPYL)-, (R-(R*,S*))', 'BENZYL ALCOHOL, .ALPHA.-(1-AMINOETHYL)-3,4-DIHYDROXY-, ERYTHRO-(+/-)-', 'levonordefrin', 'Levonordefrin', '829-74-3']	183.089543	-0.5011300000000001	positive	mcedrug	pluskal_fda_drugs_5005_M18_id
VSQQQLOSPVPRAZ-RRKCRQDMSA-N	VSQQQLOSPVPRAZ	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F	Trifluridine	"['Trifluridine', 'TRIFLUOROTHYMIDINE', '70-00-8', 'Viroptic', '5-Trifluorothymidine', 'Trifluoromethyldeoxyuridine', 'F3DThd', 'Trifluridina', 'Trifluridinum', 'Virophta', '5-(Trifluoromethyl)deoxyuridine', 'F3TDR', 'TFDU', '5-Trifluoromethyl-2-deoxyuridine', 'Trifluorothymine deoxyriboside', ""5-Trifluoromethyl-2'-deoxyuridine"", 'Trifluridinum [INN-Latin]', 'Trifluridina [INN-Spanish]', ""2'-Deoxy-5-trifluoromethyluridine"", '1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione', ""5-Trifluoro-2'-deoxythymidine"", 'alpha,alpha,alpha-Trifluorothymidine', 'NSC 75520', 'CCRIS 2348', 'Trifluridine (Viroptic)', 'NSC 529182', ""2'-Deoxy-5-(trifluoromethyl)uridine"", 'Thymidine, alpha,alpha,alpha-trifluoro-', ""Uridine, 2'-deoxy-5-(trifluoromethyl)-"", 'UNII-RMW9V5RW38', 'EINECS 200-722-8', 'F3T', 'RMW9V5RW38', 'BRN 0568095', 'DTXSID4046602', 'CHEBI:75179', 'HSDB 8126', 'MFCD00006534', 'NSC-75520', 'NSC-529182', 'CHEMBL1129', 'MLS000028361', 'Trifluridine [USAN:USP:INN]', 'DTXCID2026602', 'NSC75520', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-ribofuranosyl)-5-(trifluoromethyl)-', 'TAS-102 COMPONENT TRIFLURIDINE', 'TRIFLURIDINE COMPONENT OF LONSURF', 'S-95005 COMPONENT TRIFLURIDINE', 'Fluridine', 'SMR000058583', 'Trifluridinum (INN-Latin)', 'Trifluridina (INN-Spanish)', 'TRIFLURIDINE (MART.)', 'TRIFLURIDINE [MART.]', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'TRIFLURIDINE (USP-RS)', 'TRIFLURIDINE [USP-RS]', 'Trifluridine (USAN:USP:INN)', 'TRIFLURIDINE (EP MONOGRAPH)', 'TRIFLURIDINE [EP MONOGRAPH]', 'TRIFLURIDINE (USP MONOGRAPH)', 'TRIFLURIDINE [USP MONOGRAPH]', ""5-(Trifluoromethyl)-2'-deoxyuridine"", 'CF3dUrd', 'Viroptic (TN)', 'Trifluridin', 'triflorothymidine', 'NSC529182', ""5 Trifluoromethyl 2' deoxyuridine"", 'CAS-70-00-8', 'NCGC00166323-01', 'HS-0007', 'Trifluridinum (Latin)', 'Opera_ID_1810', '5-Trifluoromethylthymidine', 'TRIFLURIDINE [MI]', 'TRIFLURIDINE [INN]', 'TRIFLURIDINE [JAN]', 'Trifluoromethyl Deoxyuridine', 'TRIFLURIDINE [USAN]', 'cid_6256', 'SCHEMBL3479', 'TRIFLURIDINE [VANDF]', 'MLS001148248', 'MLS006010219', 'TRIFLURIDINE [WHO-DD]', 'Trifluridine (JAN/USP/INN)', 'GTPL8697', 'cid_6708818', 'S01AD02', 'HMS2233N19', 'HMS3715C14', 'TRIFLURIDINE [ORANGE BOOK]', ""5-trifluoromethyl-2''-deoxyuridine"", 'BCP09147', 'HY-A0061', 'Tox21_112411', 'BDBM50132298', 'Trifluorothymidine, >=99% (HPLC)', 'AKOS015919482', 'Tox21_112411_1', 'CCG-221056', 'CS-1602', 'DB00432', 'NCGC00166323-02', 'NCGC00166323-16', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione', 'BP-58659', 'SRI-10817-12', 'SRI-10817_14', 'AM20100660', 'S1778', 'SW199522-2', 'T2511', 'D00391', 'Thymidine, .alpha.,.alpha.,.alpha.-trifluoro-', 'A836733', 'EN300-24409722', 'SR-01000721911', 'J-700255', 'J-700357', 'Q2359590', 'SR-01000721911-2', 'BRD-K03243820-001-12-1', 'BRD-K03243820-001-25-3', 'Trifluridine, British Pharmacopoeia (BP) Reference Standard', 'Trifluridine;FTD;5-Trifluorothymidine;NSC 529182;NSC 75520', 'Trifluridine, United States Pharmacopeia (USP) Reference Standard', '1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione', '1-((2R,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-trifluoromethyl-1H-pyrimidine-2,4-dione', 'Trifluridine', 'Trifluridine', '70-00-8']"	296.062006	0.94117	negative	mcedrug	pluskal_fda_drugs_5005_M18_id
RHXHGRAEPCAFML-UHFFFAOYSA-N	RHXHGRAEPCAFML	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	Ribociclib	['Ribociclib', '1211441-98-3', 'LEE011', 'LEE-011', 'Ribociclib (LEE011)', 'LEE 011', '7-cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'Kisqali', 'LEE011A', 'UNII-TK8ERE8P56', 'TK8ERE8P56', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'LEE-011A', 'example 74 (US8962630)', 'example 74 [US8962630]', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo [2,3-d]pyrimidine-6-carboxylic acid dimethylamide', '7-Cyclopentyl-N,N-dimethyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7-Cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7H-PYRROLO(2,3-D)PYRIMIDINE-6-CARBOXAMIDE, 7-CYCLOPENTYL-N,N-DIMETHYL-2-((5-(1-PIPERAZINYL)-2-PYRIDINYL)AMINO)-', 'Ribociclib [INN]', 'Ribociclib, LEE011', 'Ribociclib [USAN:INN]', 'ribociclibum', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo(2,3-d)pyrimidine-6-carboxamide', 'RIBOCICLIB [MI]', 'Ribociclib (USAN/INN)', 'RIBOCICLIB [USAN]', 'NVP-LEE011', 'RIBOCICLIB [WHO-DD]', 'SCHEMBL302310', 'GTPL7383', 'CHEMBL3545110', 'EX-A304', 'L01XE42', 'RHXHGRAEPCAFML-UHFFFAOYSA-N', 'BDBM148264', 'DTXSID201021027', 'HMS3653N03', 'HMS3673I19', 'HMS3748M05', 'AMY16792', 'BCP08804', 'MFCD27976795', 'NSC778909', 'NSC794613', 'NSC800867', 's7440', 'AKOS025404915', 'AKOS032949987', 'CCG-269070', 'CS-1750', 'DB11730', 'NSC-778909', 'NSC-794613', 'NSC-800867', 'SB18480', 'NCGC00386317-10', 'NCGC00386317-11', '7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'AC-30029', 'AS-10159', 'HY-15777', 'LEE-011; LEE 011;LEE011', 'NS00072964', 'SW220101-1', 'D10883', 'EN300-7409093', 'US8962630, 74', 'A858033', 'J-690066', 'Q27088552', '6-(1H-Indazol-6-yl)-N-[4-(4-morpholinyl)phenyl]-Imidazo[1,2-a]pyrazin-8-amine', '6ZZ', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide', 'Ribociclib succinate', '1374639-75-4', 'Ribociclib', 'Ribociclib succinate', '1374639-75-4']	434.254258	1.1714400000000007	positive	mcedrug	pluskal_fda_drugs_5005_M18_id
AKJHMTWEGVYYSE-FXILSDISSA-N	AKJHMTWEGVYYSE	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1	FENRETINIDE	"['FENRETINIDE', '65646-68-6', 'N-(4-Hydroxyphenyl)retinamide', '4-HPR', '4-hydroxyphenylretinamide', '4-Hydroxyphenyl retinamide', 'Retinoic acid p-hydroxyanilide', ""all-trans-4'-Hydroxyretinanilide"", 'McN-R-1967', 'Fenretinida', 'Fenretinidum', '4-hydroxy(phenyl)retinamide', 'N-(4-Hydroxyphenyl)all-Trans Retinamide', 'Retinamide, N-(4-hydroxyphenyl)-', 'Rii retinamide', 'Retinoic acid p-hydroxyphenylamide', '4-(hydroxyphenyl)retinamide', '15-[(4-hydroxyphenyl)amino]retinal', 'MFCD00792674', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide', 'NSC-760419', '187EJ7QEXL', 'CHEMBL7301', 'MLS002701698', 'DTXSID2032005', 'CHEBI:42588', 'NSC-374551', 'NCGC00090752-03', 'Fenretinidum [Latin]', 'DTXCID0012005', 'Fenretinida [Spanish]', '4HPR', 'Fenretinide [USAN:INN]', 'SMR001456303', 'CAS-65646-68-6', 'CCRIS 3260', 'SR-01000075917', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide', 'UNII-187EJ7QEXL', 'BRN 5769490', 'SYT-101', 'ST-602', 'Fenretinide; 4-HPR', 'Fenretinide (4-HPR)', 'p-Hydroxyphenylretinamide', 'FENRETINIDE [MI]', 'Spectrum5_001939', 'FENRETINIDE [INN]', 'Fenretinide (USAN/INN)', 'FENRETINIDE [USAN]', 'FENRETINIDE [VANDF]', 'FENRETINIDE [MART.]', 'Lopac0_000625', 'SCHEMBL11703', 'SCHEMBL11704', 'BSPBio_001419', 'FENRETINIDE [WHO-DD]', 'MLS001055399', 'MLS006010811', 'BML2-E08', 'N-(4-hydroxyphenyl)-retinamide', 'SCHEMBL15703189', 'CHEBI:92493', 'AMY9087', '15-(4-Hydroxyanilino)retinal #', 'HMS1361G21', 'HMS1791G21', 'HMS1989G21', 'HMS2089B17', 'HMS3261N12', 'HMS3402G21', 'HMS3412M06', 'HMS3676M06', 'Pharmakon1600-01505602', 'BCP06908', 'EX-A4102', 'N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide', 'Tox21_111007', 'Tox21_200989', 'Tox21_500625', '1-enyl)nona-2,4,6,8-tetraenamide', 'BDBM50092055', 'HSCI1_000112', 'NSC374551', 'NSC760419', 's5233', 'CALIX[4!-BIS-CROWN-6,95', 'AKOS024456572', 'Tox21_111007_1', 'CCG-204713', 'CS-0789', 'DB05076', 'LP00625', 'MK-4016', 'N-(4-hydroxyphenyl)retinamide, 4-HPR', 'NSC 760419', 'SDCCGSBI-0050606.P002', 'all-trans-n-(4-hydroxyphenyl)retinamide', 'dimethyl-9-(2,6,6-trimethylcyclohex-', 'IDI1_033889', 'Retinoic acid p-hydroxyanilide, >=95%', 'NCGC00090752-01', 'NCGC00090752-02', 'NCGC00090752-04', 'NCGC00090752-05', 'NCGC00090752-06', 'NCGC00090752-07', 'NCGC00090752-09', 'NCGC00090752-10', 'NCGC00090752-11', 'NCGC00090752-12', 'NCGC00090752-20', 'NCGC00258542-01', 'NCGC00261310-01', 'AS-59667', 'BP-13369', 'HY-15373', 'SMR000677938', 'EU-0100625', 'H1464', 'NS00069470', 'D04162', 'H 7779', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-', 'AB00172992-07', 'A835178', 'Q5443576', 'SR-01000075917-1', 'SR-01000075917-4', 'N-(4-HYDROXYPHENYL)-ALL-TRANS-VITAMIN A AMIDE', '(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid (4-hydroxy-phenyl)-amide', '(2E,4E,6E,8E)-N-(4-Hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenamide', '(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide;Fenretinide', '2,6,8-Nonatetraenamide, N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl-, (all-E)-', '3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid (4-hydroxy-phenyl)-amide', 'FENRETINIDE', 'Fenretinide', '65646-68-6']"	391.251129	6.019280000000006	positive	mcedrug	pluskal_fda_drugs_5005_M18_id
DZZWHBIBMUVIIW-DTORHVGOSA-N	DZZWHBIBMUVIIW	CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1	C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1	sparfloxacin	['sparfloxacin', '110871-86-8', 'Zagam', 'AT-4140', 'CI-978', 'Esparfloxacino', 'Sparfloxacine', 'Sparfloxacinum', 'Spara', 'SPFX', 'CI 978', 'Parox', 'DRG-0143', 'PD 131501', 'PD-131501', 'AT 4140', 'Sparfloxacine [INN-French]', 'Sparfloxacinum [INN-Latin]', 'Esparfloxacino [INN-Spanish]', 'CHEBI:9212', 'CP 103826', 'UNII-Q90AGA787L', 'BRN 3658018', 'Q90AGA787L', '111542-93-9', '5-amino-1-cyclopropyl-7-((3S,5R)-3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'C19H22F2N4O3', 'DTXSID9023590', 'PD 1315-1', 'MFCD00869619', '5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'NSC-759641', 'DTXCID50820154', 'CI978', 'AT4140', 'NSC 759641', '3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-, cis-', '5-amino-1-cyclopropyl-7-((3R,5S)-3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid', 'Sparfloxacine (INN-French)', 'Sparfloxacinum (INN-Latin)', 'SPARFLOXACIN (MART.)', 'SPARFLOXACIN [MART.]', '3-Quinolinecarboxylic acid, 1,4-dihydro-5-amino-1-cyclopropyl-6,8-difluoro-7-(3,5-dimethyl-1-piperazinyl)-4-oxo-, cis-', '3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-((3R,5S)-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-, rel-', '5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid', 'Esparfloxacino (INN-Spanish)', 'CAS-110871-86-8', 'Zagam (TN)', 'SR-05000001521', 'Sparfloxacin & RU 40555', 'Sparfloxacin (JAN/USAN/INN)', 'Sparfloxacin,(S)', 'NCGC00159333-02', '3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-', '3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-6,8-difluoro-1,4-dihydro-4-oxo-, rel-', '5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid,', 'Sparfloxacin [USAN:INN:BAN:JAN]', 'Sparfloxacinhydrochloride', 'PD131501', 'RP-64206', 'CP-103826', '5-Amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate', 'SPARFLOXACIN [MI]', 'SPARFLOXACIN [INN]', 'SPARFLOXACIN [JAN]', 'CHEMBL850', 'Epitope ID:119065', 'SPARFLOXACIN [USAN]', 'SPARFLOXACIN [VANDF]', 'SCHEMBL41311', 'MLS000759417', 'SPARFLOXACIN [WHO-DD]', 'GTPL10860', 'J01MA09', 'HMS2090N19', 'HMS3715J13', 'SPARFLOXACIN [ORANGE BOOK]', '5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethyl-1-piperazinyl]-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid', 'BCP23886', 'HY-B0308', 'RKL10082', 'Sparfloxacin, >=98.0% (HPLC)', 'Tox21_111580', 'BDBM50366822', 's1884', 'AKOS005622503', 'Tox21_111580_1', 'CCG-221166', 'DB01208', 'KS-5009', 'NCGC00166294-01', 'NCGC00166294-02', 'NCGC00166294-03', '5-Amino-1-cyclohexyl-7-(cis-3,5-dimethylpiperazino)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid', 'AC-11574', 'SMR000466312', 'NS00007810', 'S0896', 'SW199632-2', 'C07662', 'D00590', 'S-6990', 'AB00639950-02', 'AB00639950_03', 'Sparfloxacin, VETRANAL(TM), analytical standard', 'A802376', 'A894831', 'Q976559', 'SR-01000759357', 'Sparfloxacin, Antibiotic for Culture Media Use Only', 'SR-01000759357-2', 'SR-05000001521-1', 'SR-05000001521-2', 'BRD-K07612980-001-07-9', 'Z1590783391', '4-BROMO-1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID', '5-amino-1-cyclopropyl-6,8-difluoro-7-(cis-3,5-dimethyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid', '5-amino-1-cyclopropyl-7-((3R,5S)3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid', '5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl)-6,8- difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid & RU 40555', '5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic  acid', '5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid', '5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid', 'AT-4140 pound>>CI-978 pound>>CI 978 pound>>CI978 pound>>AT 4140 pound>>AT4140 pound>>PD 131501 pound>>PD131501 pound>>PD-131501', 'sparfloxacin', 'Sparfloxacin', '110871-86-8']	392.165997	1.7371399999999997	positive	mcedrug	pluskal_fda_drugs_5005_M19_id
XQZXYNRDCRIARQ-LURJTMIESA-N	XQZXYNRDCRIARQ	CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I	C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I	iopamidol	"['iopamidol', '60166-93-0', 'Iopamiron', 'Iopamiro', 'Isovue', 'Niopam', 'Solutrast', 'iomapidol', 'Gastromiro', 'Iopamidol 300', 'Iopamidolum', 'Oypalomin', 'Iopamiron 300', 'Iopamiron 370', 'Jopamiron 200', 'Iopamiro 370', 'Isovue-370', 'Niopam 300', 'Iopamidol-200', 'Iopamidol-250', 'Iopamidol-300', 'Iopamidol-370', 'SQ-13396', 'Scanlux-300', 'Scanlux-370', 'Isovue-128', 'Isovue-200', 'Isovue-250', 'Isovue-300', 'Isovue-M 200', 'Isovue-M 300', 'B-15000', 'Iopamidolum [INN-Latin]', '62883-00-5', 'EINECS 262-093-6', 'UNII-JR13W81H44', 'BRN 6250226', ""(S)-N,N'-bis(2-Hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-5-lactamidoisophthalamide"", 'DTXSID1023158', 'SQ 13396', 'CHEBI:31711', 'HSDB 8075', 'SQ 13,396', 'JR13W81H44', 'Iopamidol-200 in plastic container', 'Iopamidol-250 in plastic container', 'Iopamidol-300 in plastic container', 'Iopamidol-370 in plastic container', '(S)-N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanamido)-2,4,6-triiodoisophthalamide', ""L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5-lactamide isophthalamide"", 'L-5alpha-Hydroxypropionylamino-2,4,6-triiodoisophthalic acid di(1,3-dihydroxy-2-propylamide)', 'DTXCID203158', 'L-5alpha-Idrossipropionilamino-2,4,6-triiodoisoftal-di(1,3-diidrossi-2-propilamide)', 'Iopamidol [USAN:USP:INN:BAN:JAN]', ""1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo-, (S)-"", 'Solutrast 370', 'NCGC00016892-01', 'Isovue 370', 'CAS-60166-93-0', 'Iopamidolum (INN-Latin)', 'IOPAMIDOL (MART.)', 'IOPAMIDOL [MART.]', ""1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-(((2S)-2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo-"", 'IOPAMIDOL (EP IMPURITY)', 'IOPAMIDOL [EP IMPURITY]', 'IOPAMIDOL (EP MONOGRAPH)', 'IOPAMIDOL [EP MONOGRAPH]', 'IOPAMIDOL (USP MONOGRAPH)', 'IOPAMIDOL [USP MONOGRAPH]', 'Jopamidol', 'Iopamidol (USAN:USP:INN:BAN:JAN)', ""N,N'-bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide"", 'N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-[(2S)-2-hydroxypropanamido]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'B 15000', 'iopamidolo', 'Iopamyron', 'Isovue-M', ""(S)-N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-2,4,6-triiodo-5-lactamidoisophthalamide"", 'Iopamiron (TN)', ""1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo-"", '1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide', ""Iopamidol; N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide"", ""N,N'-bis(1,3-dihydroxypropan-2-yl)-5-(((2S)-2-hydroxypropanoyl)amino)-2,4,6-triiodobenzene-1,3-dicarboxamide"", 'Isovue (TN)', ""N,N'Bis"", 'B-15000;SQ-13396', 'IOPAMIDOL [INN]', 'IOPAMIDOL [JAN]', 'IOPAMIDOL [MI]', 'IOPAMIDOL [USAN]', 'Prestwick0_000871', 'Prestwick1_000871', 'Prestwick2_000871', 'Prestwick3_000871', 'IOPAMIDOL [VANDF]', 'Iopamidol (JP17/USP)', 'ISOVUE200', 'ISOVUE250', 'ISOVUE300', 'ISOVUE370', 'IOPAMIDOL [WHO-DD]', ""(S)-N,N'-Bis"", 'SCHEMBL27781', 'BSPBio_000941', 'SPBio_002862', 'BPBio1_001037', 'IOPAMIDOL [ORANGE BOOK]', 'CHEMBL1200932', 'SCHEMBL23804118', 'V08AB04', 'XQZXYNRDCRIARQ-LURJTMIESA-N', 'HMS1570P03', 'HMS2097P03', 'HMS3714P03', 'Pharmakon1600-01502304', 'HY-B0684', 'Tox21_110668', 'MFCD00867931', 'NSC759636', 's4532', 'AKOS015891034', 'Tox21_110668_1', 'CCG-213024', 'DB08947', 'KS-1421', 'NCGC00016892-02', 'NCGC00016892-04', '(S)-N,N inverted exclamation marka-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-2,4,6-triiodo-5-lactamidoisophthalamide', ""(S)-N,N'-Bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodoisophthaldiamide"", 'AB00513941', 'NS00000229', 'D01797', 'H11976', 'hydroxypropanamido)-2,4,6-triiodoisophthalamide', 'AB00513941_02', 'A834067', 'EN300-19767815', 'Q424788', 'Q-201245', '(S)-N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-(2-', 'BRD-K75868704-001-01-2', ""L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5- lactamide isophthalamide"", ""(S)-N,N'-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[(2-hydroxy-1-oxopropyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide"", ""N,N'-Bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2S)-2-hydroxypropanoylamino)-2,4,6-triiodoisophthalamide"", ""N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodo-1,3-benzenedicarboxamide"", ""N,N'-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide"", 'N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-benzene-1,3-dicarboxamide', 'iopamidol', 'Iopamidol', '60166-93-0']"	776.854109	-1.5043299999999995	negative	mcedrug	pluskal_fda_drugs_5005_M19_id
KSUUMAWCGDNLFK-UHFFFAOYSA-N	KSUUMAWCGDNLFK	C=CCC(C(=O)NC(N)=O)C(C)C	C=CCC(C(=O)NC(N)=O)C(C)C	Apronal	['Apronal', 'APRONALIDE', 'Allylisopropylacetylurea', '528-92-7', 'Isodormid', 'Sedormid', 'ALLYL ISOPROPYL ACETYLUREA', 'N-carbamoyl-2-propan-2-ylpent-4-enamide', '(2-Isopropyl-4-pentenoyl)urea', 'Allylisopropylacetylcarbamide', 'Isopropylallylazetylkarbamid', 'Urea, (2-isopropyl-4-pentenoyl)-', 'N-(Aminocarbonyl)-2-(1-methylethyl)-4-pentenamide', 'Allylisopropylacetylurea;Apronalide', 'V18J24E25E', '4-Pentenamide, N-(aminocarbonyl)-2-(1-methylethyl)-', '(2-Isopropylpent-4-enoyl)urea', 'EINECS 208-443-3', 'Isopropylallylazetylkarbamid [German]', 'BRN 1775529', 'UNII-V18J24E25E', '[2-(propan-2-yl)pent-4-enoyl]urea', 'n-carbamoyl-2-isopropylpent-4-enamide', 'Allylisoprorylacetylurea', 'APRONALIDE [MI]', '(Allylisopropylacetyl)urea', 'APRONAL [WHO-DD]', '(+/-)-APRONALIDE', 'SCHEMBL662209', '(Allylisopropylacetyl)carbamide', 'CHEMBL509282', 'APRONALIDE, (+/-)-', 'KSUUMAWCGDNLFK-UHFFFAOYSA-', 'DTXSID00862125', 'CHEBI:134827', 'KSUUMAWCGDNLFK-UHFFFAOYSA-N', 'N-(2-Isopropyl-4-pentenoyl)urea', '2-Isopropyl-4-pentenoyl-harnstoff', 'Apronalide 1.0 mg/ml in Methanol', 'HY-B2177', 'MFCD00210239', 'N-(2-Isopropyl-4-pentenoyl)urea #', 's6450', 'AKOS006272745', 'N-Carbamoyl-2-isopropyl-4-pentenamide', 'CS-7723', 'DB13221', 'AS-58738', 'N-(aminocarbonyl)-2-isopropylpent-4-enamide', 'NS00042922', 'D03975', 'D88535', 'EN300-8092389', 'Q1095009', 'InChI=1/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)', 'Apronal', 'Apronal', '528-92-7']	184.121178	1.0296000000000003	missing	mcedrug	pluskal_fda_drugs_5005_M19_id
QIALRBLEEWJACW-INIZCTEOSA-N	QIALRBLEEWJACW	CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21	CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21	Eslicarbazepine acetate	['Eslicarbazepine acetate', '236395-14-5', 'BIA 2-093', 'Zebinix', 'Exalief', 'Stedesa', 'Aptiom', 'exelief', 'Erelib', 'Pazzul', 'Eslicarbazepine (acetate)', 'BIA-2-093', '(S)-5-Carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate', 'SEP-0002093', 'UNII-BEA68ZVB2K', 'BEA68ZVB2K', 'Sep 0002093', 'Eslicarbazepine acetate [USAN]', 'CHEBI:87016', 'BIA-2093', 'CHEMBL87992', 'DTXSID90178308', 'SEP - 0002093', '(10S)-5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate', '(S)-(-)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide', 'S-(-)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide', '5H-Dibenz[b,f]azepine-5-carboxamide, 10-(acetyloxy)-10,11-dihydro-, (10S)-', 'Eslicarbazepine acetate (USAN)', '(10S)-10-acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide', '(S)-10-Acetoxy- 10,11-dihydro- 5H-dibenz[b,f]azepine- 5-carboxamide', 'ESLICARBAZEPINE ACETATE (MART.)', 'ESLICARBAZEPINE ACETATE [MART.]', '5H-DIBENZ(B,F)AZEPINE-5-CARBOXAMIDE, 10-(ACETYLOXY)-10,11-DIHYDRO-, (10S)-', '5H-Dibenz9b,f)azepine-5-carboxamide, 10-(acetyloxy)-10,11-dihydro-, (10S)-', 'ESL', '(10S)-10-acetoxy-10,11-dihydro-5H-dibenz(b,f)azepine-5-carboxamide', '(10S)-5-CARBAMOYL-10,11-DIHYDRO-5H-DIBENZO(B,F)AZEPIN-10-YL ACETATE', 'BIA 2093', 'Zebinix (TN)', 'Aptiom (TN)', 'EslicarbazepineAcetate', 'eslicarbazepine-acetate', 'Eslicarbazapine Acetate', '[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate', 'SCHEMBL250594', 'DTXCID80100799', 'QIALRBLEEWJACW-INIZCTEOSA-N', 'HMS3263M06', 'HMS3885N14', 'HY-B0703', 'ESLICARBAZEPINE ACETATE [MI]', 'Tox21_501102', 'BDBM50240669', 'MFCD06798333', 's4657', 'AKOS005145781', 'CCG-222406', 'DB09119', 'ESLICARBAZEPINE ACETATE [VANDF]', 'LP01102', 'SDCCGSBI-0633789.P001', 'SEP0002093', 'ESLICARBAZEPINE ACETATE [WHO-DD]', 'NCGC00165752-01', 'NCGC00165752-02', 'NCGC00165752-04', 'NCGC00165752-06', 'NCGC00261787-01', 'AC-31734', 'AS-14058', 'ESLICARBAZEPINE ACETATE [EMA EPAR]', '1ST165345', 'E1046', 'ESLICARBAZEPINE ACETATE [ORANGE BOOK]', 'NS00010246', 'BIA 2-093, >=98% (HPLC), solid', 'D09612', 'H11471', 'AR-270/43507894', 'EN300-18665321', 'Q410273', 'J-015175', '(S)-10-ACETOXY-10,11-DIHYDRO-5HDIBENZ( B,F)AZEPINE-5-CARBOXAMIDE', '(S)-10-ACETOXY-10,11-DIHYDRO-5HDIBENZ(B,F)AZEPINE-5-CARBOXAMIDE', '5-(aminocarbonyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate', 'Acetic acid (S)-5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl ester', '(9S)-2-carbamoyl-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl acetate', 'Eslicarbazepine acetate', 'Eslicarbazepine acetate', '236395-14-5']	296.116092	2.19306	positive	mcedrug	pluskal_fda_drugs_5005_M19_id
RHXHGRAEPCAFML-UHFFFAOYSA-N	RHXHGRAEPCAFML	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1	Ribociclib	['Ribociclib', '1211441-98-3', 'LEE011', 'LEE-011', 'Ribociclib (LEE011)', 'LEE 011', '7-cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'Kisqali', 'LEE011A', 'UNII-TK8ERE8P56', 'TK8ERE8P56', '7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'LEE-011A', 'example 74 (US8962630)', 'example 74 [US8962630]', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo [2,3-d]pyrimidine-6-carboxylic acid dimethylamide', '7-Cyclopentyl-N,N-dimethyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7-Cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide', '7H-PYRROLO(2,3-D)PYRIMIDINE-6-CARBOXAMIDE, 7-CYCLOPENTYL-N,N-DIMETHYL-2-((5-(1-PIPERAZINYL)-2-PYRIDINYL)AMINO)-', 'Ribociclib [INN]', 'Ribociclib, LEE011', 'Ribociclib [USAN:INN]', 'ribociclibum', '7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo(2,3-d)pyrimidine-6-carboxamide', 'RIBOCICLIB [MI]', 'Ribociclib (USAN/INN)', 'RIBOCICLIB [USAN]', 'NVP-LEE011', 'RIBOCICLIB [WHO-DD]', 'SCHEMBL302310', 'GTPL7383', 'CHEMBL3545110', 'EX-A304', 'L01XE42', 'RHXHGRAEPCAFML-UHFFFAOYSA-N', 'BDBM148264', 'DTXSID201021027', 'HMS3653N03', 'HMS3673I19', 'HMS3748M05', 'AMY16792', 'BCP08804', 'MFCD27976795', 'NSC778909', 'NSC794613', 'NSC800867', 's7440', 'AKOS025404915', 'AKOS032949987', 'CCG-269070', 'CS-1750', 'DB11730', 'NSC-778909', 'NSC-794613', 'NSC-800867', 'SB18480', 'NCGC00386317-10', 'NCGC00386317-11', '7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide', 'AC-30029', 'AS-10159', 'HY-15777', 'LEE-011; LEE 011;LEE011', 'NS00072964', 'SW220101-1', 'D10883', 'EN300-7409093', 'US8962630, 74', 'A858033', 'J-690066', 'Q27088552', '6-(1H-Indazol-6-yl)-N-[4-(4-morpholinyl)phenyl]-Imidazo[1,2-a]pyrazin-8-amine', '6ZZ', '7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide', 'Ribociclib succinate hydrate', '1374639-79-8', 'Ribociclib', 'Ribociclib succinate hydrate', '1374639-79-8']	434.254258	1.1714400000000007	positive	mcedrug	pluskal_fda_drugs_5005_M19_id
VQHSOMBJVWLPSR-JVCRWLNRSA-N	VQHSOMBJVWLPSR	OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO	lactitol	['lactitol', '585-86-4', 'D-lactitol', 'Importal', '4-O-beta-D-Galactopyranosyl-D-glucitol', 'lactositol', 'Lactosit', 'Miruhen', 'lactitolum', 'lactobiosit', 'Lactit', 'Lacitol', 'Milchen', 'Finlac dc', 'LACTITOL ANHYDROUS', 'Lactitol acm 50', 'Lacty (saccharide)', 'UNII-L2B0WJF7ZY', 'L2B0WJF7ZY', 'pizensy', 'NSC 231323', 'NSC-231323', 'CCRIS 7077', 'INS NO.966', 'CHEBI:75323', 'HSDB 7970', 'INS-966', 'Lactitolum [INN-Latin]', 'EINECS 209-566-5', 'D-Glucitol, 4-O-beta-D-galactopyranosyl-', 'DTXSID9044247', 'E-966', 'NSC231323', 'Lactitolum (INN-Latin)', 'beta-D-galactopyranosyl-(1->4)-D-glucitol', 'LACTITOL (USP-RS)', 'LACTITOL [USP-RS]', 'DSSTox_CID_24247', 'DSSTox_RID_80133', 'DSSTox_GSID_44247', 'Emportal', 'Oponaf', 'BLI-400', '(2S,3R,4R,5R)-4-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,5,6-pentaol', 'CAS-585-86-4', 'MFCD00150767', 'NSC-759131', 'Lactitol [INN:BAN:NF]', 'Floralac', 'Portolac', 'Lactosit Miruhen', 'NCGC00166295-01', 'Importal (TN)', 'Pizensy (TN)', 'Lactitol (NF/INN)', 'LACTITOL [INCI]', 'LACTITOL [INN]', 'LACTITOL [MI]', 'LACTITOL [WHO-DD]', 'SCHEMBL3849', 'CHEMBL1661', 'Lactitol, analytical standard', 'LACTITOL [ORANGE BOOK]', 'HMS3264E13', 'Pharmakon1600-01301027', 'HY-N7104', 'Tox21_112397', '4-beta-D-galactopyranosyl-D-sorbitol', 'MFCD00079407', 'NSC760415', 's5368', '4-beta-D-galactopyranosyl-D-glucito1', 'AKOS030228540', 'Tox21_112397_1', 'CCG-213712', 'DB12942', 'NSC-760415', 'NCGC00263893-02', '(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol', 'TS-08107', '4-O-b-D-Galactopyranosyl-D-glucitol, 9CI', 'CS-0069039', 'A11574', 'D08266', 'AB00698230_06', '4-O-.BETA.-D-GALACTOPYRANOSYL-D-GLUCITOL', 'EN300-19737008', 'Q415020', 'W-109090', 'BRD-K40787673-001-02-1', '262A7827-24F7-47EE-B528-3AF52CA860CE', 'WURCS=2.0/2,2,1/(h2122h)(a2112h-1b_1-5)/1-2/a4-b1', '(2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexane-1,2,3,5,6-pentaol', '(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol', '(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol', 'Lactitol monohydrate', '81025-04-9', 'D-Lactitol monohydrate', 'Lactitol (monohydrate)', 'Lactitol hydrate', 'UH2K6W1Y64', 'DTXSID6047028', 'Lactitol hydrate (JAN)', '(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol;hydrate', 'LACTITOL HYDRATE [JAN]', '(2S,3R,4R,5R)-4-(((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,5,6-pentaol hydrate', 'SMR000499577', '4-O-beta-D-Galactopyranosyl-D-glucitol monohydrate', 'UNII-UH2K6W1Y64', 'Lactitol monohydrate; 4-O-(beta-d-Galactopyranosyl)-d-glucitol monohydrate', 'Portolac (TN)', 'MLS001076675', 'MLS001361361', 'MLS002207095', 'SCHEMBL230581', 'D-Glucitol, 4-O-beta-D-galactopyranosyl-, monohydrate', 'D-Lactitol monohydrate, ~99%', 'CHEMBL1200429', 'DTXCID4027028', 'LACTITOL MONOHYDRATE [II]', 'LACTITOL MONOHYDRATE [MI]', 'HMS2231O06', 'HY-B1389', 'Tox21_302283', 's5282', 'LACTITOL MONOHYDRATE [WHO-DD]', 'AKOS016000313', 'CCG-268187', 'CS-4859', 'NSC 759131', 'NCGC00256064-01', 'AS-57306', 'LACTITOL MONOHYDRATE [EP MONOGRAPH]', 'CAS-81025-04-9', 'D02039', 'D70309', 'A864616', 'Q27291076', 'Lactitol, United States Pharmacopeia (USP) Reference Standard', 'D-GLUCITOL, 4-O-.BETA.-D-GALACTOPYRANOSYL-, MONOHYDRATE', 'Lactitol monohydrate, European Pharmacopoeia (EP) Reference Standard', '(2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexane-1,2,3,5,6-pentaol hydrate', '(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol,hydrate', '(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol hydrate', 'lactitol', 'Lactitol (monohydrate)', '81025-04-9']	344.131862	-5.761199999999992	negative	mcedrug	pluskal_fda_drugs_5005_M19_id
NEYKRKVLEWKOBI-UHFFFAOYSA-N	NEYKRKVLEWKOBI	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O	CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O	Lodenafil	['Lodenafil', 'hydroxyhomosildenafil', '139755-85-4', 'Hydroxyhomo Sildenafil', 'C23H32N6O5S', 'CHEMBL53538', '80X7B1F6NW', '5-(2-Ethoxy-5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one', '5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one', 'UNII-80X7B1F6NW', '7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-; 1-Piperazineethanol, 4-[[3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]- (9CI); Hydroxyhomosildenafil; Lodenafil', 'LODENAFIL [WHO-DD]', 'SCHEMBL1058', 'SCHEMBL18416781', 'DTXSID60161161', 'BDBM50287550', 'MFCD00908400', 'AKOS003588703', 'AKOS030228062', '1ST10107', '5-(2-Ethoxy-5-((4-(2-hydroxyethyl)-1-piperazinyl)sulfonyl)phenyl)-1,6-dihydro-1-Methyl-3-propyl-7H-pyrazolo(4,3-d)pyriMidin-7-one', '5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one', 'AS-75169', 'HY-123210', 'CS-0081887', 'NS00006256', 'Hydroxyhomosildenafil 100 microg/mL in Acetonitrile', 'J-007310', '5-(2-ethoxy-5-(4-(2-hydroxyethyl)piperazin-1-ylsulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one', '5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-Ethoxy-5-[4-(2-hydroxy-ethyl)-piperazine-1-sulfonyl]-phenyl}-1-methyl-3-propyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one', '5-{2-ethoxy-5-[4-(2-hydroxyethyl)piperazinylsulphonyl]-phenyl}-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-pyrimidin-7-one', 'Lodenafil', 'Lodenafil', '139755-85-4']	504.215489	0.4397200000000015	both	mcedrug	pluskal_fda_drugs_5005_M19_id
CTRLABGOLIVAIY-UHFFFAOYSA-N	CTRLABGOLIVAIY	NC(=O)N1c2ccccc2CC(=O)c2ccccc21	NC(=O)N1c2ccccc2CC(=O)c2ccccc21	OXCARBAZEPINE	['OXCARBAZEPINE', '28721-07-5', 'Trileptal', 'Oxcarbamazepine', 'Oxacarbazepine', 'Oxcarbazepina', 'Oxcarbazepinum', 'GP 47680', 'Oxtellar XR', 'KIN-493', '10-Oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide', 'GP-47680', '5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide', '10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carboxamide', 'SPN-804', 'Oxcarbazepinum [INN-Latin]', 'Oxcarbazepina [INN-Spanish]', '10,11-Dihydro-10-oxo-5H-dibenz[b,f]azepine-5-carboxamide', '5H-Dibenz[b,f]azepine-5-carboxamide, 10,11-dihydro-10-oxo-', 'EINECS 249-188-8', 'UNII-VZI5B1W380', 'NSC-758693', 'OCBZ', 'CHEBI:7824', 'VZI5B1W380', '5H-Dibenz(b,f)azepine-5-carboxamide, 10,11-dihydro-10-oxo-', '9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide', 'MLS000084586', 'DTXSID0045703', 'HSDB 7524', 'MFCD00865307', 'CHEMBL1068', 'SMR000048684', 'DTXCID8025703', 'Timox', 'Oxcarbazepine [USAN:USP:INN:BAN]', 'NSC 758693', 'NCGC00065934-02', 'Oxcarbazepine [INN]', 'Oxcarbazepinum (INN-Latin)', 'Oxcarbazepina (INN-Spanish)', 'OXCARBAZEPINE (MART.)', 'OXCARBAZEPINE [MART.]', 'OXCARBAZEPINE (USP-RS)', 'OXCARBAZEPINE [USP-RS]', 'Oxcarbazepime', 'Epilexter', 'Epliga', 'OXCARBAZEPINE (EP MONOGRAPH)', 'OXCARBAZEPINE [EP MONOGRAPH]', 'Oxcarbazepine (USAN:USP:INN:BAN)', 'OXCARBAZEPINE (USP MONOGRAPH)', 'OXCARBAZEPINE [USP MONOGRAPH]', 'Trileptal (TN)', 'CAS-28721-07-5', 'SR-01000612612', 'Oxtellar', '10-oxo-10,11-dihydro-5H-dibenzo(b,f)azepine-5-carboxamide', 'Oxtellar (TN)', 'Oxcarbazepine- Bio-X', 'Spectrum_001675', 'Opera_ID_818', 'regid866068', 'Spectrum2_000483', 'Spectrum3_001669', 'Spectrum4_000634', 'Spectrum5_001869', 'O0363', 'OXCARBAZEPINE [MI]', 'OXCARBAZEPINE [JAN]', 'OXCARBAZEPINE [HSDB]', 'OXCARBAZEPINE [USAN]', 'SCHEMBL35129', 'BSPBio_003457', 'KBioGR_001248', 'KBioSS_002155', 'OXCARBAZEPINE [VANDF]', 'cid_34312', 'MLS000759520', 'MLS001201742', 'MLS001424025', 'MLS006011855', 'BIDD:GT0078', 'SPECTRUM1504243', 'SPBio_000345', 'OXCARBAZEPINE [WHO-DD]', 'GTPL7254', 'Oxcarbazepine (JAN/USP/INN)', 'BDBM34179', 'KBio2_002155', 'KBio2_004723', 'KBio2_007291', 'KBio3_002677', 'N03AF02', 'Oxcarbazepine, analytical standard', '10,11-Dihydro-10-oxo-5H-dibenzo[b,f]azepine-5-carboxamide', 'HMS1922H17', 'HMS2051O04', 'HMS2090F13', 'HMS2093E10', 'HMS2231B12', 'HMS3369J22', 'HMS3393O04', 'HMS3657O11', 'HMS3713I10', 'HMS3884K13', 'Pharmakon1600-01504243', 'OXCARBAZEPINE [ORANGE BOOK]', 'BCP28260', 'BCP33398', 'HY-B0114', 'Tox21_110983', 'CCG-39509', 'NSC758693', 's1391', 'AKOS005516529', 'Oxcarbazepine, 1mg/ml in Acetonitrile', 'Tox21_110983_1', 'AC-3483', 'CS-1869', 'DB00776', 'KS-5197', 'NC00088', 'Oxcarbazepine, >=98% (HPLC), solid', 'NCGC00065934-03', 'NCGC00065934-04', 'NCGC00065934-05', 'NCGC00065934-06', 'BO164187', 'SY052973', 'SBI-0206772.P001', 'GP-47-680', 'AM20040094', 'NS00010016', 'SW197468-3', 'C07492', 'D00533', 'EN300-123538', 'M06310', 'AB00393017-12', 'AB00393017-14', 'AB00393017_15', 'AB00393017_16', 'Q176301', 'SR-01000612612-4', 'SR-01000612612-6', 'W-107033', 'BRD-K04196797-001-12-9', 'Z1551967555', '10-oxo-10,11-dihydro-5H-dibenz(b,f)azepin-5-carboxamide', '5-carbamoyl-10-oxo-10,11-dihydro-5H-dibenz[b,f]azepine', '10,11-Dihydro-10-oxo-5H-dibenz[b,f]azepin-5-carbonsaeureamid', '10-Oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide #', 'Oxcarbazepine, European Pharmacopoeia (EP) Reference Standard', '10,11-Dihydro-10-oxo-5H-dibenzo(Z)[b,f]azepine-5-carboxamide', 'Oxcarbazepine, United States Pharmacopeia (USP) Reference Standard', '9-oxo-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide', 'Oxcarbazepine, Pharmaceutical Secondary Standard; Certified Reference Material', 'OXCARBAZEPINE', 'Oxcarbazepine', '28721-07-5']	252.089878	1.7715600000000002	positive	mcedrug	pluskal_fda_drugs_5005_M19_id
FRPZMMHWLSIFAZ-UHFFFAOYSA-N	FRPZMMHWLSIFAZ	C=CCCCCCCCCC(=O)O	C=CCCCCCCCCC(=O)O	undecylenic acid	['undecylenic acid', '10-UNDECENOIC ACID', 'Undec-10-enoic acid', '112-38-9', 'Undecenoic acid', '10-Hendecenoic acid', 'Desenex', 'Renselin', 'Sevinon', 'Declid', '10-Undecylenic acid', '9-Undecylenic acid', 'Undecyl-10-enic acid', 'FEMA No. 3247', 'undecylenate', 'Kyselina undecylenova', 'Caswell No. 901', 'UNDECEN-10-ACID-1', 'Undecenoic acid, omega-', 'Undecylenic acid [JAN]', 'Hendecenoic acid, omega-', 'omega-undecenoic acid', 'NSC 2013', 'omega-hendecenoic acid', '10-Henedecenoic acid', 'CHEBI:35045', 'undecelinic acid', '10-Hendecenoic', '10-Undecensaeure', 'NSC-2013', 'EINECS 203-965-8', 'n-Undecylenic acid', 'UNII-K3D86KJ24N', 'Undecen-10-saeure', 'Cruex', 'EPA Pesticide Chemical Code 085501', 'BRN 1762631', 'K3D86KJ24N', 'Cruex (TN)', 'Kyselina 9-decen-1-karboxylova', 'acide 10-undecylique', 'acido 10-undecenoico', '1333-28-4', 'DTXSID8035001', 'acide 10-undecanoique', 'AI3-02065', 'NSC2013', 'MFCD00004442', 'Undecylenic acid (JAN/USP)', 'Undecylenic acid [USP:JAN]', 'DTXCID6015001', 'EC 203-965-8', '4-02-00-01612 (Beilstein Handbook Reference)', 'Undesine', 'C11:1n-1', 'NCGC00159425-02', 'NCGC00159425-04', 'Undecylenic acid (USP:JAN)', 'UNDECYLENIC ACID (II)', 'UNDECYLENIC ACID [II]', 'UNDECENOIC ACID (MART.)', 'UNDECENOIC ACID [MART.]', 'Undecenoicacid', 'UNDECYLENIC ACID (USP-RS)', 'UNDECYLENIC ACID [USP-RS]', 'UNDECYLENIC ACID (EP MONOGRAPH)', 'UNDECYLENIC ACID [EP MONOGRAPH]', 'UNDECYLENIC ACID (USP MONOGRAPH)', 'UNDECYLENIC ACID [USP MONOGRAPH]', '96451-28-4', 'CAS-112-38-9', 'Kyselina undecylenova [Czech]', '10-Undecenoic acid, 98%', 'Kyselina 9-decen-1-karboxylova [Czech]', 'Desinex', 'Micocilen', 'Tobcharm', 'HongocuraM', 'HongocuraS', 'Antifungal Pen', 'undecylenic-acid', 'Remedy Nails', 'Anti-Fungal Pen', 'Rite Aid Fungal', 'Undecylenenic acid', 'MicocilenAntifungal', 'Topcare Antifungal', 'Antifungal Solution', 'Diabetic Antifungal', 'Anti-Fungal Liquid', 'Fungicure LiquidGel', '10-Undecenic acid', 'Antifungal Nail Pen', 'EINECS 215-583-9', 'EmoniNail Antifungal', 'Hongocura Pinceladas', 'n-UNDECYLENIC ACID (10-1)', 'Zinc Undecylenate (undecylenic acid)', 'Anti-Fungal PenCVS', '10-undeceneoic acid', 'Flexitol Anti Fungal', 'TERPENICOL', 'Zeta Clear Antifungal', 'NU CALMAR', 'HC Max Hongo CuraMS', 'Undecylenic Acid Liquid', 'Undecylenic acid, USAN', 'FungicureMaximum Strength', 'Premier Value Antifungal', 'FUNGWAY Fungus Clearing', 'Anti-Fungal Nail Solution', 'Good Neighbor Anti-Fungal', 'Tineacide Physician Formula', 'Fiore Rx Antifungal ProPen', 'Sally HansenNo More Fungus', 'Hongo KillerNail and Fungus', 'NCIOpen2_002642', 'UNDECYLENATE [VANDF]', 'WLN: QV9U1', 'Direct Naturals Fungus Clear', 'SCHEMBL17827', 'UNDECYLENIC ACID [MI]', 'Pinceladas Para Hongos Navarro', 'Maximum Strength Antifungal Pen', 'Diabetic Antifungal Professional', 'UNDECYLENIC ACID [INCI]', 'CHEMBL1276010', 'Myco Nail A Antifungal Solution', 'UNDECYLENIC ACID [VANDF]', 'FEMA 3247', 'Undecylenic acid, >=95%, FG', 'Undecylenic acid, >=96%, FG', 'TopCare AntifungalMaximum Strength', 'UNDECYLENIC ACID [WHO-DD]', 'HMS2093L21', 'Pharmakon1600-01505468', 'Fungicure Anti-Fungal Liquid 25%', 'Human Science Antifungal Foot Care', '10-UNDECENOIC ACID [FHFI]', 'HY-B0914', 'PURESKIN FUNGAL NAIL RENEWAL', 'Tox21_111657', 'Tox21_300383', 'BDBM50248304', 'Fungi Nail Toe and Foot Anti-Fungal', 'LMFA01030036', 'NSC759153', 'Pinceladas Goyescas OriginalFungicide', 's9452', 'Dermaced Maximum Strength Anti-Fungal', 'FUNGINIX ANTI-FUNGAL TREATMENT', 'maximum strengthantifungal nail liquid', 'AKOS009031595', 'Tox21_111657_1', 'CCG-213461', 'DB11117', 'ELON Dual Defense Anti Fungal Formula', 'NSC-759153', 'PB48616', 'Undecylenic acid; Undec-10-enoic acid', '10-Undecenoic acid, analytical standard', 'Premier Value AntifungalMaximum Strength', 'Botanimedix OnychoRX Antifungal Nail Gel', 'ETERNAL SPIRIT BEAUTY FUNGI FRESH', 'NCGC00159425-03', 'NCGC00159425-05', 'NCGC00159425-09', 'NCGC00254296-01', 'Undecylenic acid, natural, >=97%, FG', 'FLUSH Maximum Strength Antifungal formula', 'NCI60_001670', 'SBI-0206806.P001', 'SBI-0206806.P002', 'CVS Maximum Strength Anti-Fungal Pen 25%', 'Maximum Strength Antifungal Liquid Solution', 'Nutra Nail FUNGI FREE Antifungal Treatment', 'CVS PharmacyAnti-fungal Pen Maximum Strength', 'NS00009009', 'U0007', 'EN300-20666', 'Fiore Rx Coral Sorbet Antifungal Nail Polish', 'Pinceladas Goyescas OriginalBrush on Fungicide', '10-Undecenoic acid, purum, >=97.0% (GC)', 'D02159', 'P19683', 'AB00630892_02', 'CVS MAXIMUM STRENGTH ANTI FUNGAL PEN 25', 'Fiore Rx CranApple Crush Antifungal Nail Polish', 'Fiore Rx Pixie Dust Pink Antifungal Nail Polish', 'Fiore Rx Antifungal Nail Lacquer Red Velvet Cake', 'Fiore Rx Rock Candy Clear Antifungal Nail Lacquer', 'Q420346', 'SR-05000002050', '10-Undecenoic acid, Vetec(TM) reagent grade, 98%', 'Fiore Rx Almond Milk Matte Antifungal Nail Lacquer', 'Fiore Rx Eggplant My Garden Antifungal Nail Polish', 'Fiore Rx Pink Peppermint Pie Antifungal Nail Polish', 'RIte AidMaximum Strength Foot Care Anti-fungal Pen', 'SR-05000002050-1', 'W-200840', 'F0001-0258', 'Z104479700', 'CVS PharmacyMaximum Strength Antifungal Liquid with Aloe and Vitamin E', 'Undecylenic acid, United States Pharmacopeia (USP) Reference Standard', '10-Undecenoic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, 98-100.5%', 'InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13', 'undecylenic acid', '10-Undecenoic acid', '112-38-9']	184.14633	3.377800000000001	missing	mcedrug	pluskal_fda_drugs_5005_M20_id
WZPBZJONDBGPKJ-VEHQQRBSSA-N	WZPBZJONDBGPKJ	CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	aztreonam	['aztreonam', 'Azactam', 'Primbactam', '78110-38-0', 'Azthreonam', 'Aztreon', 'Nebactam', 'Azonam', 'Cayston', 'Dynabiotic', 'SQ 26776', 'SQ-26776', 'rel-Aztreonam', '149496-40-2', 'NSC646279', 'Aztreonamum', 'NSC-646279', 'MFCD00072145', 'CHEMBL158', 'NSC-758913', 'G2B4VE5GH8', 'DTXSID0022640', 'Squibb 26,776', 'UNII-G2B4VE5GH8', 'Antibiotic squibb 26,776', 'Aztreonam E-Isomer', '2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid', 'CHEBI:161680', 'AZACTAM IN PLASTIC CONTAINER', 'EINECS 278-839-9', 'Aztreonamum (Latin)', 'AZTREONAM (MART.)', 'AZTREONAM [MART.]', 'AZTREONAM (USP-RS)', 'AZTREONAM [USP-RS]', 'NSC 646279', 'BRN 3577211', '2-[[(Z)-[1-(2-Amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]-2-methylpropionic Acid', 'AZTREONAM (USP MONOGRAPH)', 'AZTREONAM [USP MONOGRAPH]', 'Az threonam', 'Az-threonam', '(Z)-2-((((2-Amino-4-thiazolyl)(((2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid', 'Aztreonam (USAN:USP:INN:BAN:JAN)', 'Squibb 26776', 'SR-01000841814', 'Propanoic acid, 2-(((1-(2-amino-4-thiazolyl)-2-((2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino)-2-oxoethylidene)amino)oxy)-2-methyl-, (2S-(2alpha,3beta(Z)))-', 'DTXCID602640', 'Azetreonam', 'SQ26776', '(z)-2-[[[(2-amino-4-thiazolyl)[[(2s,3s)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]carbamoyl]methylene]amino]oxy]-2-methylpropionic acid', 'Prestwick_914', 'AZTREONAM [INN]', 'AZTREONAM [JAN]', 'AZTREONAM [MI]', 'AZTREONAM [USAN]', '(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid', '2-((((1Z)-1-(2-amino-1,3-thiazol-4-yl) -2- (((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino) -2- oxoethylidene)amino)oxy)-2-methylpropanoic acid', 'Prestwick2_000185', 'Prestwick3_000185', 'AZTREONAM [VANDF]', 'AZTREONAM [WHO-DD]', 'BSPBio_000109', '[2S-[2alpha,3beta(Z)]]-2-[[[1-(2-Amino-4-thiazolyl)-2-[(2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino]-2-oxoethylidene]amino]oxy]-2-methylpropanoic acid', '80951-91-3', 'MLS003915628', 'MLS006011974', 'Aztreonam, analytical standard', 'BIDD:GT0765', 'BPBio1_000121', 'AZTREONAM [ORANGE BOOK]', 'J01DF01', 'BCPP000356', 'HMS1568F11', 'HMS2090K09', 'HMS2095F11', 'HMS3712F11', '2-((((Z)-1-(2-aminothiazol-4-yl)-2-(((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino)-2-oxoethylidene)amino)oxy)-2-methylpropanoic acid', 'HY-B0129', 'BDBM50240480', 'AKOS015840157', 'AKOS015961777', 'AC-4330', 'BCP9000372', 'CCG-220185', 'CS-1902', 'NCGC00179656-01', '2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid', '2-[(Z)-[1-(2-aminothiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid', 'AS-13760', 'Propanoic acid, 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]-2-methyl-', 'SMR002204030', 'SMR004703537', 'SO 26776', 'S1505', 'EN300-22411481', 'SR-01000841814-2', 'SR-01000841814-3', 'BRD-K62607865-001-03-0', 'Q27262730', 'Aztreonam, United States Pharmacopeia (USP) Reference Standard', 'Aztreonam, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3S)-3-((2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-((2-carboxypropan-2-yloxy)imino)acetamido)-2-methyl-4-oxoazetidine-1-sulfonate', '(2S,3S)-3-({(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]ethanoyl}amino)-2-methyl-4-oxoazetidine-1-sulfonate', '(2S,3S)-3-({(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]ethanoyl}amino)-2-methyl-4-oxoazetidine-1-sulfonate(aztreonam)', '(Z)-2-[[[(2-Amino-4-thiazolyl)[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3- azetidinyl]carbamoyl]methylene]amino]oxy]-2-methylpropionic acid', '2-((((E)-1-(2-aminothiazol-4-yl)-2-(((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino)-2-oxoethylidene)amino)oxy)-2-methylpropanoic acid', '2-((Z)-(2-Aminothiazol-4-yl)-((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-ylcarbamoyl)methyleneaminooxy)-2-methyl-1-propanoic acid', '2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid', '2-[1-(2-Amino-thiazol-4-yl)-1-((2S,3S)-2-methyl-4-oxo-1-sulfo-azetidin-3-ylcarbamoyl)-meth-(Z)-ylideneaminooxy]-2-methyl-propionic acid', '2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid', '2-Aminothiazol-4-yl)-2-((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-ylamino)-2-oxoethylideneaminooxy)-2-methylpropanoic acid', 'PROPANOIC ACID, 2-(((1-(2-AMINO-4-THIAZOLYL)-2-((2-METHYL-4-OXO-1-SULFO-3-AZETIDINYL)AMINO)-2-OXOETHYLIDENE)AMINO)OXY)-2-METHYL-, (2S-(2.ALPHA.,3.BETA.(Z)))-', 'aztreonam', 'Aztreonam', '78110-38-0']	435.051855	-1.6078199999999976	both	mcedrug	pluskal_fda_drugs_5005_M20_id
CXOFVDLJLONNDW-UHFFFAOYSA-N	CXOFVDLJLONNDW	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	phenytoin	"['phenytoin', '5,5-DIPHENYLHYDANTOIN', '57-41-0', 'Diphenylhydantoin', 'Dilantin', '5,5-diphenylimidazolidine-2,4-dione', 'Phenytoine', 'Zentropil', 'Epamin', 'Lepitoin', 'Dihydantoin', 'Aleviatin', 'Dilabid', 'Diphantoin', 'Diphenylan', 'Diphedan', 'Fenylepsin', 'Phentytoin', 'Sodanton', 'Difenin', 'Dihycon', 'Lehydan', 'Diphenylhydatanoin', 'Dantoinal', 'Di-Hydan', 'Dilantine', 'Dillantin', 'Diphenine', 'Diphentyn', 'Ditoinate', 'Elepsindon', 'Epilantin', 'Fenitoina', 'Fenytoine', 'Hidantilo', 'Hidantina', 'Hidantomin', 'Hydantoinal', 'Kessodanten', 'Phanantin', 'Phanatine', 'Phenatoine', 'Sodantoin', 'Sylantoic', 'Thilophenyl', 'Zentronal', 'Auranile', 'Dantinal', 'Dantoine', 'Difetoin', 'Difhydan', 'Dintoin', 'Dintoina', 'Diphedal', 'Diphenin', 'Enkelfel', 'Epifenyl', 'Epihydan', 'Fentoin', 'Hidantal', 'Hydantal', 'Idantoil', 'Idantoin', 'Labopal', 'Phentoin', 'Ritmenal', 'Saceril', 'Sanepil', 'Silantin', 'Solantin', 'Danten', 'Denyl', 'Epelin', 'Epinat', 'Epised', 'Eptal', 'Hidan', 'Lepsin', 'Oxylan', 'Ekko', 'Ictalis simple', 'Toin unicelles', 'Dilantin acid', 'Dantoinal klinos', 'Om-Hydantoine', 'Di-Phetine', 'Epdantoine simple', 'Hidantina vitoria', 'Gerot-epilan-D', 'Epilan-D', 'Neosidantoina', 'Comitoina', 'Hidantina senosian', 'Hydantol', 'Minetoin', 'Novantoina', 'Causoin', 'Convul', 'Di-Lan', 'Ekko capsules', 'Neos-Hidantoina', '2,4-Imidazolidinedione, 5,5-diphenyl-', 'Om hidantoina simple', 'TOIN', 'Phenhydanin', 'Phenytex', 'Phenytoinum', 'Sinergina', 'Sodanthon', 'Iphenylhydantoin', 'Phenytoin-Gerot', 'Difenilhidantoina', 'Fenytoin Dak', 'Didan TDC 250', 'Dilantin-125', 'Epdantoin Simple', 'Phenytoin AWD', 'Epilan D', '5,5-Diphenyl-2,4-imidazolidinedione', 'Diphenat', 'Hindatal', 'Hydantin', 'Epanutin', 'Fenitoina [INN-Spanish]', 'Phenytoine [INN-French]', 'Phenytoinum [INN-Latin]', 'Difenilhidantoina [Spanish]', 'Diphenylhydantoine [French]', '5,5-Dwufenylohydantoina', 'Antisacer', 'Fenantoin Mn Pharma', 'Diphenylhydantoine', 'Di-Lan (VAN)', 'PHENYTOIN SODIUM', 'Diphenylhydantoin (VAN)', 'Diphentoin', 'DILANTIN-30', 'Solantoin', 'Solantyl', 'Eptoin', 'DPH (VAN)', '5,5-diphenyl hydantoin', '5,5-Diphenylimidazolidin-2,4-dione', '5,5-Diphenyl-imidazolidine-2,4-dione', '5,5-Diphenylhydantoin (IUPAC)', '5,5-Dwufenylohydantoina [Polish]', 'Hydantoin, 5,5-diphenyl-', 'CCRIS 515', 'CHEBI:8107', 'NCI-C55765', '5,5-Diphenylhydantoin (phenytoin)', 'AI3-52498', 'NSC-8722', 'Dilantin (TN)', 'Novophenytoin', 'MFCD00005264', 'MLS000069789', 'Citrulliamon', 'DTXSID8020541', 'Phenitoin', '5,5-diphenyltetrahydro-1H-2,4-imidazoledione', 'Fenidantoin s', 'NSC8722', 'SM-88 COMPONENT PHENYTOIN', '6158TKW0C5', 'Epasmir 5', 'NCGC00021139-03', 'SMR000059026', 'Fenidantoin ""s""', '5,5-DIPHENYLHYDANTOIN-D5 98 ATOM % D', 'DTXCID60541', 'Epasmir ""5""', 'Didan-tdc-250', 'CAS-57-41-0', 'phenytoin (PHN)', 'component of Mebroin', ""fenidantoin ''s''"", ""epasmir ''5''"", 'NSC 8722', 'EINECS 200-328-6', 'UNII-6158TKW0C5', 'SR-01000075211', 'IFLab1_000214', ""Fenidantoin 's'"", 'HSDB 3160', 'Episar (Salt/Mix)', ""Epasmir '5'"", 'Aladdin (Salt/Mix)', 'Alepsin (Salt/Mix)', 'Epsolin (Salt/Mix)', 'Phenytoin (Lepitoin)', 'Tacosal (Salt/Mix)', 'Phenytoin [USAN:USP:INN:BAN:JAN]', 'Antisacer (Salt/Mix)', 'Epdantoin (Salt/Mix)', 'Epileptin (Salt/Mix)', 'Hydantoin,5-diphenyl-', 'Spectrum_001105', 'Fenigramon (Salt/Mix)', 'Citrullamon (Salt/Mix)', 'Opera_ID_394', 'PHENYTOIN [INN]', 'PHENYTOIN [JAN]', '2, 5,5-diphenyl-', 'PHENYTOIN [MI]', 'CHEMBL16', 'PHENYTOIN [HSDB]', 'PHENYTOIN [IARC]', 'PHENYTOIN [USAN]', 'Spectrum2_001281', 'Spectrum3_000890', 'Spectrum4_000984', 'Spectrum5_001369', 'Lopac-D-4007', 'PHENYTOIN [VANDF]', 'Epitope ID:117723', 'PHENYTOIN [MART.]', 'D 4007', 'PHENYTOIN [USP-RS]', 'PHENYTOIN [WHO-DD]', 'PHENYTOIN [WHO-IP]', 'SCHEMBL3440', 'BIDD:PXR0090', 'Lopac0_000329', 'Lopac0_000378', 'Oprea1_373280', 'BSPBio_001437', 'KBioGR_001387', 'KBioSS_001585', 'MLS001074087', 'MLS002454401', 'BIDD:GT0625', 'DivK1c_000507', 'Soluble phenytoin (Salt/Mix)', 'SPBio_001281', 'Phenytoin (JP17/USP/INN)', 'Phenytoin, 1mg/ml in Methanol', 'GTPL2624', 'PHENYTOIN [ORANGE BOOK]', 'PHENYTOIN [EP MONOGRAPH]', 'PHENYTOIN [USP IMPURITY]', 'KBio1_000507', 'KBio2_001585', 'KBio2_004153', 'KBio2_006721', 'KBio3_001780', 'PHENYTOIN [USP MONOGRAPH]', 'WLN: T5MVMV EHJ ER& ER', '5,5-Diphenylhydantoin, >=99%', 'NINDS_000507', 'Phenytoin 1.0 mg/ml in Methanol', 'HMS1412J16', 'HMS1694O05', 'HMS1791H19', 'HMS1989H19', 'HMS2089E11', 'HMS2236J06', 'HMS3261K17', 'HMS3402H19', 'HMS3657O03', 'PHENYTOINUM [WHO-IP LATIN]', 'BCP05960', 'HY-B0448', 'Hydantoin, 5,5-diphenyl- (8CI)', 'Tox21_110861', 'Tox21_202299', 'Tox21_300281', 'Tox21_500378', 'AC-376', 'BDBM50003655', 'BDBM50101816', 's2525', 'AKOS000416887', 'AKOS003245432', 'Tox21_110861_1', 'CCG-104011', 'CCG-221682', 'DB00252', 'LP00378', 'Phenytoin 1000 microg/mL in Methanol', '5,5-di(phenyl)imidazolidine-2,4-dione', 'IDI1_000507', 'IDI1_008433', 'NCGC00015342-01', 'NCGC00015342-02', 'NCGC00015342-03', 'NCGC00015342-04', 'NCGC00015342-05', 'NCGC00015342-06', 'NCGC00015342-07', 'NCGC00015342-08', 'NCGC00015342-09', 'NCGC00015342-10', 'NCGC00015342-11', 'NCGC00015342-12', 'NCGC00021139-01', 'NCGC00021139-02', 'NCGC00021139-04', 'NCGC00021139-05', 'NCGC00021139-06', 'NCGC00021139-07', 'NCGC00021139-08', 'NCGC00021139-09', 'NCGC00021139-10', 'NCGC00021139-11', 'NCGC00091492-01', 'NCGC00091492-02', 'NCGC00091492-03', 'NCGC00091492-04', 'NCGC00091492-05', 'NCGC00093810-01', 'NCGC00093810-02', 'NCGC00254135-01', 'NCGC00259848-01', 'NCGC00261063-01', '5,5-?Diphenyl-?2,4-?imidazolidinedione', '5,5-Diphenyl-1H-imidazolidine-2,4-dione', 'D0894', 'EU-0100378', 'FT-0667653', 'FT-0699999', 'NS00010290', 'SW203757-2', 'EN300-16818', '5,5-diphenylimidazolidine-2,4-dione;Phenytoin', 'C07443', 'D00512', 'E76094', '2,4-Imidazolidinedione, 5,5-diphenyl- (9CI)', 'AB00374253-10', 'AB00374253-11', 'AB00374253_13', 'A831435', 'Q410400', 'SR-01000003141', 'SR-01000003141-8', 'SR-01000075211-2', 'W-105468', 'BRD-K55930204-001-02-7', 'BRD-K55930204-236-11-0', 'Z56786458', 'F0020-1370', 'Phenytoin, European Pharmacopoeia (EP) Reference Standard', 'Phenytoin, United States Pharmacopeia (USP) Reference Standard', 'Phenytoin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Phenytoin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19', 'Phenytoin (sodium)', '630-93-3', 'phenytoin', 'Phenytoin (sodium)', '630-93-3']"	252.089878	1.66018	missing	mcedrug	pluskal_fda_drugs_5005_M20_id
HXLOHDZQBKCUCR-VTHDOGFWSA-N	HXLOHDZQBKCUCR	CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN(C)S(C)(=O)=O)cc2ccccc21	CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21	Velusetrag	['Velusetrag', 'TD-5108', '866933-46-2', 'J4VNV64ARB', '1,2-dihydro-n-[(3-endo)-8-[(2r)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]oct-3-yl]-1-(1-methylethyl)-2-oxo-3-quinolinecarboxamide', 'TD 5108', '3-Quinolinecarboxamide, 1,2-dihydro-N-((3-endo)-8-((2R)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-', 'Velusetrag [USAN]', 'VELUSETRAG [INN]', 'UNII-J4VNV64ARB', 'Velusetrag [USAN:INN]', 'VELUSETRAG [WHO-DD]', 'GTPL8425', 'SCHEMBL2917361', 'CHEMBL2087337', 'DTXSID001029768', 'Serotonin 5-HT4 Receptor Agonists', 'BDBM50391069', 'AKOS040754346', 'compound 15 [PMID 22959244]', 'DB12702', 'HY-10457', 'MS-29375', 'CS-0002610', 'NS00073299', 'E98885', 'N-((1R,3R,5S)-8-((2R)-2-HYDROXY-3-(METHYL(METHYLSULFONYL)AMINO)PROPYL)-8- AZABICYCLO(3.2.1)OCT-3-YL)-1-(1-METHYLETHYL)-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE', 'N-((1R,3R,5S)-8-((2R)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide', 'N-[(1R,5S)-8-[(2R)-2-hydroxy-3-(methyl-methylsulfonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide', 'N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide', 'VELUSETRAG HYDROCHLORIDE', '866933-51-9', 'Velusetrag HCl', 'Velusetrag (hydrochloride)', 'Velusetrag hydrochloride [USAN]', 'NF4JCT94PW', '3-Quinolinecarboxamide, 1,2-dihydro-N-((3-endo)-8-((2R)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-, monohydrochloride', 'N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide;hydrochloride', 'UNII-NF4JCT94PW', 'N-((1R,3R,5S)-8-((2R)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride', 'N-[(1R,3R,5S)-8-{(2R)-2-Hydroxy-3-[methyl(methylsulfonyl)amino]propyl}-8-azabicyclo[3.2.1]oct-3-yl]-1-(1-methylethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride', 'TD-5108 (hydrochloride)', 'CHEMBL2105660', 'HY-10457A', 'AKOS040754347', 'MS-29971', 'CS-0087117', 'G17921', 'Q27284837', 'Velusetrag', 'Velusetrag (hydrochloride)', '866933-51-9']	504.240641	1.976660000000001	positive	mcedrug	pluskal_fda_drugs_5005_M20_id
UREBDLICKHMUKA-DVTGEIKXSA-N	UREBDLICKHMUKA	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	betamethasone	['betamethasone', '378-44-9', 'Betadexamethasone', 'Flubenisolone', 'Celestene', 'Rinderon', 'Visubeta', 'Betamethazone', 'Becort', 'Desacort-Beta', 'Betamamallet', 'Betametasone', 'Betacorlan', 'Betacortril', 'Betapredol', 'Betasolon', 'Betnelan', 'Betsolan', 'Methazon', 'Bebate', 'Bedifos', 'Cidoten', 'beta-Methasone', 'beta-Methasone alcohol', 'Celestone', 'Rinderon A', 'Betametasona', 'Betamethasone cream', 'Betamethasonum', 'Betamethasone alcohol', 'SCH 4831', '9alpha-Fluoro-16beta-methylprednisolone', 'NSC-39470', '9-Fluoro-16beta-methylprednisolone', 'SCH-4831', 'Betametasona [INN-Spanish]', 'Betamethasonum [INN-Latin]', 'HSDB 3015', 'Betamethasone (Celestone)', '9-alpha-Fluoro-16-beta-methylprednisolone', 'EINECS 206-825-4', 'NSC 39470', 'Prednisolone, 9-fluoro-16beta-methyl-', 'BRN 3176546', 'FLOSTERON', 'CHEBI:3077', 'MLS000859943', 'Betamethasone, topical', 'DTXSID3022667', 'UNII-9842X06Q6M', 'MFCD00062969', '9842X06Q6M', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11.beta.,16.beta.)-', 'DTXCID002667', 'Corticosterone, 1-dehydro-9-fluoro-17-hydroxy-16beta-methyl-', 'EC 206-825-4', 'Betametasone [DCIT]', '4-08-00-03501 (Beilstein Handbook Reference)', 'NSC39470', 'NCS-39470', 'NCGC00164401-01', 'Betamethasone [USAN:USP:INN:BAN:JAN]', 'SMR000058601', '9a-Fluoro-11b,17a,21-trihydroxy-16b-methylpregna-1,4-diene-3,20-dione', 'Betametasona (INN-Spanish)', 'Betamethasonum (INN-Latin)', '16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dione', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one', 'BETAMETHASONE (MART.)', 'BETAMETHASONE [MART.]', 'BETAMETHASONE (USP-RS)', 'BETAMETHASONE [USP-RS]', '.beta.-Methasone', 'BETAMETHASONE (EP IMPURITY)', 'BETAMETHASONE [EP IMPURITY]', 'BETAMETHASONE (EP MONOGRAPH)', 'BETAMETHASONE [EP MONOGRAPH]', 'BETAMETHASONE (USP MONOGRAPH)', 'BETAMETHASONE [USP MONOGRAPH]', '9-Fluoro-16.beta.-methylprednisolone', 'Rinderon (TN)', 'Betamethasone (USAN:USP:INN:BAN:JAN)', '.beta.-Methasone alcohol', '9.alpha.-Fluoro-16.beta.-methylprednisolone', 'DEXAMETHASONE IMPURITY B (EP IMPURITY)', 'DEXAMETHASONE IMPURITY B [EP IMPURITY]', 'Desacort-.beta.', '(11beta,16beta)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '.beta.-Corlan', '9alpha-Fluoro-11beta,17alpha,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione', 'NCGC00091019-08', 'CAS-378-44-9', 'Prestwick_703', 'Prednisolone, 9-fluoro-16.beta.-methyl-', '9-Fluoro-11-beta,17,21-trihydroxy-16-beta-methylpregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11beta,16beta)-', 'Betamethasone, >=98%', 'Prestwick0_000362', 'Prestwick1_000362', 'Prestwick2_000362', 'Prestwick3_000362', 'BETAMETHASONE [MI]', 'CHEMBL632', 'BETAMETHASONE [INN]', 'BETAMETHASONE [JAN]', 'cid_9782', 'SCHEMBL4565', '16-beta-Methyl-1,4-pregnadiene-9-alpha-fluoro-11-beta,17-alpha,21-triol-3,20-dione', '9-alpha-Fluoro-16-beta-methyl-1,4-pregnadiene-11-beta,17-alpha,21-triol-3,20-dione', 'BETAMETHASONE [USAN]', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-16beta-methyl-', 'BIDD:PXR0047', 'BETAMETHASONE [VANDF]', 'BSPBio_000483', 'MLS001066413', 'MLS001332616', 'MLS002153244', 'SPBio_002404', 'BETAMETHASONE [WHO-DD]', 'BETAMETHASONE [WHO-IP]', 'Corticosterone, 1-dehydro-9-fluoro-17-hydroxy-16.beta.-methyl-', 'BPBio1_000533', 'GTPL7061', 'BDBM73823', 'A07EA04', 'Betamethasone (JP17/USP/INN)', 'C05AA05', 'D07AC01', 'D07XC01', 'H02AB01', 'R03BA04', 'S01BA06', 'S01CB04', 'S02BA07', 'S03BA03', 'BCPP000345', 'HMS1569I05', 'HMS2096I05', 'HMS2233I08', 'HMS3713I05', 'BETAMETHASONE [ORANGE BOOK]', 'BCP02020', 'Tox21_112115', 'Tox21_301455', 'MFCD00062929', 's1500', 'BETAMETHASONUM [WHO-IP LATIN]', 'AKOS008901360', 'AKOS015894863', 'Tox21_112115_1', 'BCP9000393', 'CCG-220362', 'CS-1897', 'DB00443', 'KS-5302', '9-Fluoro-11.beta.,17,21-trihydroxy-16.beta.-methylpregna-1,4-diene-3,20-dione', 'SMP1_000043', 'NCGC00164401-02', 'NCGC00164401-03', 'NCGC00255195-01', 'HY-13570', 'BETAMETHASONE DIPROPIONATE IMPURITY A', 'B1837', 'Betamethasone 100 microg/mL in Acetonitrile', 'D1961', 'NS00073847', 'Betamethasone, meets USP testing specifications', 'C06848', 'D00244', 'D88866', 'EN300-119511', 'Betamethasone, VETRANAL(TM), analytical standard', 'Q416132', 'SR-01000780582', 'SR-01000780582-2', 'W-106509', 'BETAMETHASONE ACETATE IMPURITY A [EP IMPURITY]', 'BETAMETHASONE VALERATE IMPURITY A [EP IMPURITY]', 'BRD-K39188321-001-03-9', 'Z1521553714', 'Betamethasone, British Pharmacopoeia (BP) Reference Standard', 'Betamethasone, European Pharmacopoeia (EP) Reference Standard', 'Betamethasone, pharmaceutical impurity standard, >=95.0% (HPLC)', 'Betamethasone, United States Pharmacopeia (USP) Reference Standard', '(11.beta.,16.beta.)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '9-.alpha.-Fluoro-11-.beta.,17,21-trihydroxy-16-.beta.-methylpregna-1,4-diene-3,20-dione', '9-FLUORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE.', '9-fluoro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione', '9alpha-Fluoro-11beta,17alpha,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione', '9alpha-Fluoro-16beta-methyl-11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione', 'Betamethasone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-16.beta.-methyl-', 'Pregna-1,4-diene-3,20-dione, 9alpha-fluoro-11beta,17alpha,21-trihydroxy-16beta-methyl-', '(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one', '(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '16-.beta.-Methyl-1,4-pregnadiene-9-.alpha.-fluoro-11-.beta.,17-.alpha.,21-triol-3,20-dione', '9-.alpha.-Fluoro-11-.beta.,17-.alpha.,21-trihydroxy-16-.beta.-methylpregna-1,4-diene-3,20-dione', '9-.alpha.-Fluoro-16-.beta.-methyl-1,4-pregnadiene-11-.beta.,17-.alpha.,21-triol-3,20-dione', '9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione, (11.beta.,16.beta.) #', 'betamethasone', 'Betamethasone', '378-44-9']	392.199902	1.8957	both	mcedrug	pluskal_fda_drugs_5005_M20_id
GBABOYUKABKIAF-DTFZPXFVSA-N	GBABOYUKABKIAF	CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1c(OC)cc3c(c1)C14CCN5CC=CC(CC)(C(OC(C)=O)C(O)(C(=O)OC)C1N3C)C54)C2	CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)[C@](C(=O)OC)(c1c(OC)cc3c(c1)[C@@]14CCN5CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]1N3C)[C@H]54)C2	PD070352	['PD070352', 'Vinorelbine (ditartrate)', '125317-39-7', 'PD070352', 'Vinorelbine (ditartrate)', '125317-39-7']	778.394165	3.263320000000004	missing	mcedrug	pluskal_fda_drugs_5005_M20_id
CPZBLNMUGSZIPR-NVXWUHKLSA-N	CPZBLNMUGSZIPR	O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2	O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2	Palonosetron	['Palonosetron', '135729-61-2', '2-Qhbiqo', '(-)-Palonosetron', 'Aloxi', 'Palonosetron [INN]', 'Palonosetronum', 'Palonosetron, (3as, 3s)-', 'UNII-5D06587D6R', 'CHEBI:85161', '5D06587D6R', 'NSC-743769', 'Aloxi (TN)', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one', 'DTXSID5048342', 'Palonosetron (INN)', '2-(1-Azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benz(de)isoquinolin-1-one', 'NSC 743769', '(S-(R*,R*))-2-(1-Azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benz(de)isoquinolin-1-one', '(S)-2-((S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one', '(3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one', '1H-Benz(de)isoquinolin-1-one, 2-(1-azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-, (S-(R*,R*))-', '1H-BENZ(DE)ISOQUINOLIN-1-ONE, 2-(3S)-1-AZABICYCLO(2.2.2)OCT-3-YL-2,3,3A,4,5,6-HEXAHYDRO-, (3AS)-', '(3aS)-2-((3S)-1-azabicyclo(2.2.2)octan-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo(de)isoquinolin-1-one', 'Palonosetron; Aloxi', 'PALONOSETRON [MI]', 'SCHEMBL3746', 'PALONOSETRON [VANDF]', 'PALONOSETRON [WHO-DD]', 'GTPL7486', 'CHEMBL1189679', 'DTXCID6028317', 'SCHEMBL13391549', 'A04AA05', 'CPZBLNMUGSZIPR-NVXWUHKLSA-N', 'HMS3886A22', 'BCP07225', 'HY-A0018', 'BDBM50417287', 'MFCD07783848', 's5740', 'AKOS015967749', 'AKOS025311243', 'CS-0385', 'DB00377', 'NCGC00271490-05', '1H-Benz(de)isoquinolin-1-one, 2-((3S)-1-azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-, (3aS)-', 'AS-35217', 'D07175', 'EN300-220764', 'AB00698542-05', 'AB00698542_07', 'Q-100993', 'Z2185274784', '(5S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0,5,13]trideca-1(12),9(13),10-trien-2-one', '1021481-16-2', 'Palonosetron hydrochloride', '135729-62-3', 'PALONOSETRON HCl', 'Onicit', 'Palonosetron (Hydrochloride)', '(S,S)-Palonosetron Hydrochloride', 'RS-25259-197', 'Palonosetron (as hydrochloride)', 'DTXSID8046610', 'CHEBI:85157', 'UNII-23310D4I19', 'Palonocetron hydrochloride', '1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)-', '23310D4I19', 'DTXCID6026610', 'RS 25259-197', '(3aS)-2,3,3a,4,5,6-Hexahydro-2-((3S)-3-quinuclidinyl)-1H-benz(de)isoquinolin-1-one monohydrochloride', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one hydrochloride', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride', '(S)-2-((S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one hydrochloride', 'AKYNZEO COMPONENT PALONOSETRON HYDROCHLORIDE', 'PALONOSETRON HYDROCHLORIDE COMPONENT OF AKYNZEO', '1H-Benz(de)isoquinolin-1-one, 2-(3S)-1-azabicyclo(2.2.2)oct-3-yl-2,3,3a,4,5,6-hexahydro-, monohydrochloride, (3aS)-', 'PALONOSETRON HYDROCHLORIDE (MART.)', 'PALONOSETRON HYDROCHLORIDE [MART.]', 'PALONOSETRON HYDROCHLORIDE (USP-RS)', 'PALONOSETRON HYDROCHLORIDE [USP-RS]', 'CAS-135729-62-3', 'PALONOSETRON HYDROCHLORIDE (USP MONOGRAPH)', 'PALONOSETRON HYDROCHLORIDE [USP MONOGRAPH]', 'Onicita', 'Paloxi', 'Palonosetron Hydrochloride [USAN]', 'Palonosetron hydrochloride [USAN:JAN]', '(3aS)-2-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one monohydrochloride', 'Palonosetronhydrochloride', 'Palonsetron hydrochloride', 'NCGC00166415-01', 'CHEMBL1720', 'MLS001424202', 'SCHEMBL182478', 'RS 25259 197', '(S,R)-Palonosetron Hydrochloride Contains up to ~35% (R,R)-isomer', '(3aS)-palonosetron hydrochloride', 'OLDRWYVIKMSFFB-SSPJITILSA-N', 'Palonosetron hydrochloride- Bio-X', 'Palonosetron hydrochloride (Aloxi)', 'EX-A4360', 'HY-A0021', 'Tox21_112421', 'MFCD00939524', 'NSC743769', 's3050', 'Palonosetron hydrochloride (JAN/USP)', 'AKOS015895112', 'AKOS026751493', 'Tox21_112421_1', 'AC-1293', 'CCG-101081', 'CCG-221268', 'CS-0621', 'NC00331', 'PALONOSETRON HYDROCHLORIDE [MI]', 'PALONOSETRON HYDROCHLORIDE [JAN]', 'NCGC00166415-03', 'AS-75066', 'BP164227', 'RS 25259', 'SMR000469233', 'PALONOSETRON HYDROCHLORIDE [WHO-DD]', 'Palonosetron hydrochloride, >=98% (HPLC)', 'P2051', 'PALONOSETRON HYDROCHLORIDE [EMA EPAR]', 'D05343', 'PALONOSETRON HYDROCHLORIDE [ORANGE BOOK]', '7-Amino-3-(hydroxymethyl)-3-cephem-4-carboxylicacid', 'Q27158366', '1H-Benz[de]isoquinolin-1-one,3,3a,4,5,6-hexahydro-, (3aS)- hydrochloride', '1H-Benz[de]isoquinolin-1-one,3,3a,4,5,6-hexahydro-, [S-(R*,R*)]-, hydrochloride', 'Palonosetron hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(3aS)-2-((3S)-Quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo(de)isoquinolin-1-one  monohydrochloride', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one hydrochloride', '(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one--hydrogen chloride (1/1)', '(3as)-2-[(s)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-1-oxo-1h-benz[de]isoquinoline hydrochloride', '(3S)-3-[(3aS)-1-oxo-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinolin-2(3H)-yl]-1-azabicyclo[2.2.2]octan-1-ium chloride', '(5S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0?,(1)(3)]trideca-1(13),9,11-trien-2-one hydrochloride', '1H-Benz(de)isoquinolin-1-one, 2-(3S)-1-azabicyclo(2.2.2)oct-3-yl-2,3,3a,4,5,6-hexahydro-, Monohydrochloride,(3aS)-', 'Palonosetron', 'Palonosetron (hydrochloride)', '135729-62-3']	296.188863	2.492370000000001	positive	mcedrug	pluskal_fda_drugs_5005_M20_id
GZENKSODFLBBHQ-ILSZZQPISA-N	GZENKSODFLBBHQ	CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	medrysone	['medrysone', '2668-66-8', 'Hydroxymesterone', 'Medrifar', 'Medritonic', 'Medrocort', 'Visudrisone', 'HMS Liquifilm', 'Medriabioptal', 'Spectramedryn', 'Medrisona', 'Medrisone', 'Medriusar', 'Medroftal', 'Medrysonum', 'Sedesterol', '6alpha-Methyl-11beta-hydroxyprogesterone', 'U-8471', 'NSC-63278', '11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione', 'UNII-D2UFC189XF', 'GSH 1043', 'D2UFC189XF', 'Medrysone (USAN)', 'DTXSID6045371', 'Medrysonum [INN-Latin]', 'EINECS 220-208-7', 'Medrisona [INN-Spanish]', 'NSC 63278', 'U 8471', '(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one', '11beta-Hydroxy-6alpha-methylprogesterone', 'Medrysone [USAN:USP:INN]', '6-alpha-Methyl-11-beta-hydroxyprogesterone', 'MLS000028714', 'MLS001076155', 'DTXCID4025371', 'Progesterone, 11beta-hydroxy-6alpha-methyl-', 'CHEBI:34829', 'NSC63278', '11-beta-Hydroxy-6-alpha-methylpregn-4-ene-3,20-dione', 'HMS', 'SMR000058693', 'MEDRYSONE [USAN]', 'Medrysonum (INN-Latin)', 'Medrisona (INN-Spanish)', 'MEDRYSONE (MART.)', 'MEDRYSONE [MART.]', 'Medrysone (USAN:USP:INN)', 'Pregn-4-ene-3,20-dione, 11beta-hydroxy-6alpha-methyl-', 'Pregn-4-ene-3,20-dione, 11-beta-hydroxy-6-alpha-methyl-', 'Pregn-4-ene-3,20-dione, 11-hydroxy-6-methyl-, (6alpha,11beta)-', 'Medrisone [DCIT]', 'Prestwick_89', 'NCGC00016616-01', 'CAS-2668-66-8', 'CPD000058693', 'MEDRYSONE [INN]', 'Opera_ID_635', 'MEDRYSONE [MI]', 'Prestwick0_000743', 'Prestwick1_000743', 'Prestwick2_000743', 'Prestwick3_000743', 'MEDRYSONE [VANDF]', '11.beta.-Hydroxy-6.alpha.-methylprogesterone', '6.alpha.-Methyl-11.beta.-hydroxyprogesterone', 'HMS (TN)', 'MEDRYSONE [WHO-DD]', 'SCHEMBL4493', 'BSPBio_000726', 'MLS002207230', 'MLS002222162', 'SPBio_002665', 'BPBio1_000800', 'GTPL7086', 'MEDRYSONE [ORANGE BOOK]', '11-hydroxy-6-methylprogesterone', 'CHEMBL1201173', 'BCBcMAP01_000088', '11.beta.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione', 'GZENKSODFLBBHQ-ILSZZQPISA-N', '6A-methyl-11B-hydroxyprogesterone', 'HMS1570E08', 'HMS2097E08', 'HMS2232F13', 'HMS3259A22', 'HMS3714E08', 'CAA66866', 'HY-B1076', 'Tox21_110526', 'HMS;6-Methyl-11-hydroxyprogesterone', 'AKOS024285179', 'Pregn-4-ene-3,20-dione, 11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-', 'Tox21_110526_1', 'CCG-220743', 'CS-4632', 'DB00253', 'NC00599', 'SMP1_000061', '6+/--Methyl-11(2)-hydroxyprogesterone', 'NCGC00179460-01', 'NCGC00179460-03', 'MS-25294', 'NS00003836', 'D02289', 'F85231', 'EN300-19631184', 'Progesterone, 11.beta.-hydroxy-6.alpha.-methyl-', 'SR-01000721900', 'Q6807292', 'SR-01000721900-3', 'BRD-K56515112-001-03-4', 'BRD-K56515112-001-21-6', 'Pregn-4-ene-3, 11.beta.-hydroxy-6.alpha.-methyl-', 'WLN: L E5 B666 OV MUTJ A1 CQ E1 FV1 L1', 'Medrysone, United States Pharmacopeia (USP) Reference Standard', 'Pregn-4-ene-3, 11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-', '(1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one', '(1S,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-acetyl-10-hydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one', '(6S,10R,11S,13S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one', 'medrysone', 'Medrysone', '2668-66-8']	344.235145	3.9403000000000032	both	mcedrug	pluskal_fda_drugs_5005_M20_id
BFDBKMOZYNOTPK-UHFFFAOYSA-N	BFDBKMOZYNOTPK	CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	Vonoprazan	['Vonoprazan', '881681-00-1', 'TAK-438 free base', 'Vonoprazan [INN]', 'Vonoprazan free base', 'TAK-438 (free base)', 'UNII-1R5L3J156G', 'Vonoprazan [USAN]', '1R5L3J156G', '1-(5-(2-Fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine', '881681-00-1 (free base)', '1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine', 'DTXSID20236869', '1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine', '1H-pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-', '1-[5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1h-pyrrol-3-yl]-n-methylmethanamine', '1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine', 'vonoprazanum', 'Voquezna&reg', 'VONOPRAZAN [MI]', 'Vonoprazan (USAN/INN)', 'Vonoprazan [USAN:INN]', 'VONOPRAZAN [WHO-DD]', 'SCHEMBL194487', 'CHEMBL2079130', 'GTPL11549', 'A02BC08', 'DTXCID00159360', 'Vonoprazan; TAK-438 free base', 'CHEBI:136048', 'BDBM394392', 'GLXC-25655', 'BCP13240', 'EX-A4002', 'WHO 9535', 'US10308605, Example 166', 'AKOS030632802', 'CS-5555', 'DB11739', 'SB16719', 'compound 13e [PMID: 22512618]', 'NCGC00386236-02', 'NCGC00386236-05', 'TAK-438;TAK 438;TAK438', 'AC-36443', 'DS-19419', 'HY-100007', 'NS00072113', 'D11784', 'G60973', 'EN300-7360476', 'Q27887191', '(5-(2-FLUOROPHENYL)-1-(PYRIDIN-3-YLSULFONYL)-1H-PYRROL-3-YL)-N-METHYLMETHANAMINE', '{[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine', '5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine', 'HKT', 'Vonoprazan (Fumarate)', '881681-01-2', 'Vonoprazan', 'Vonoprazan (Fumarate)', '881681-01-2']	345.094726	2.10286	positive	mcedrug	pluskal_fda_drugs_5005_M21_id
PURKAOJPTOLRMP-UHFFFAOYSA-N	PURKAOJPTOLRMP	CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1	CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1	Ivacaftor	['Ivacaftor', '873054-44-5', 'VX-770', 'Kalydeco', 'Ivacaftor (VX-770)', 'N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide', 'VX 770', 'ivacaftorum', 'CHEBI:66901', 'N-[2,4-Bis(tert-butyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-3-quinolinecarboxamide', 'UNII-1Y740ILL1Z', 'Ivacaftor-d18', '1Y740ILL1Z', '1413431-05-6', 'Ivacaftor (4-tertbutyl-d9)', '3-Quinolinecarboxamide, N-(2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl)-1,4-dihydro-4-oxo-', 'DTXSID00236281', 'ORKAMBI COMPONENT IVACAFTOR', 'SYMKEVI COMPONENT IVACAFTOR', 'TRIKAFTA COMPONENT IVACAFTOR', 'N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide', 'IVACAFTOR COMPONENT OF ORKAMBI', 'MFCD17171361', 'IVACAFTOR COMPONENT OF TRIKAFTA', 'N-(2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide', '3-Quinolinecarboxamide, N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-', 'Kalydeco (TN)', 'Ivacaftor [USAN]', 'Ivacaftor [USAN:INN]', 'N-[2,4-Bis(1,1-dimethylethyl)-5-hydroxyphenyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide', 'C24H28N2O3', 'VX7', 'IVACAFTOR [INN]', 'IVACAFTOR [MI]', 'Ivacaftor (USAN/INN)', 'IVACAFTOR [VANDF]', 'IVACAFTOR [WHO-DD]', 'MLS006011119', 'SCHEMBL351373', 'GTPL4342', 'IVACAFTOR [ORANGE BOOK]', 'VX-770, Ivacaftor, Kalydeco', 'CHEMBL2010601', 'DTXCID00158772', 'EX-A441', 'R07AX02', 'PURKAOJPTOLRMP-UHFFFAOYSA-N', 'BCPP000199', 'HMS3654E10', 'HMS3744K05', 'BCP19794', 'BDBM50032693', 's1144', 'AKOS015994762', 'AKOS032950001', 'BCP9000799', 'CCG-268562', 'CS-0497', 'DB08820', 'EX-7211', 'LE-0002', 'SB16815', 'NCGC00242480-01', 'NCGC00242480-03', 'AC-28324', 'HY-13017', 'SMR004702900', 'SY067891', 'FT-0696681', 'NS00009974', 'SW219620-1', 'A25626', 'D09916', 'AB01565806_02', 'EN300-7400944', 'Q6095693', 'Z2146566713', 'CTP-656; CTP-656; CTP-656; d9-ivacaftor;VX-561', 'Cystic Fibrosis Transmembrane Conductance Regulator Potentiator', 'N-(5-hydroxy-2,4-ditert-butyl-phenyl)-4-oxo-1H-quinoline-3-carboxamide', 'N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide', 'N-(5-Hydroxy-2,4-bis(2-methyl-2-propanyl)phenyl]-4-oxo-1,4-dihydro-3-quinolinecarboxamide', 'N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxoquinoline-3-carboxamide', '1134822-00-6', 'Ivacaftor;N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide;Ivacaftor', 'Ivacaftor', 'Ivacaftor', '873054-44-5']	392.209993	4.545320000000003	both	mcedrug	pluskal_fda_drugs_5005_M21_id
ISWRGOKTTBVCFA-UHFFFAOYSA-N	ISWRGOKTTBVCFA	Cc1cn(-c2ccccc2)c(=O)cc1	Cc1cn(-c2ccccc2)c(=O)cc1	PIRFENIDONE	['PIRFENIDONE', '53179-13-8', '5-methyl-1-phenylpyridin-2(1H)-one', 'Esbriet', 'Deskar', 'Pirespa', 'AMR-69', '5-Methyl-1-phenyl-2-(1H)-pyridone', 'Pirfenidona', 'Pirfenidonum', '2(1H)-Pyridinone, 5-methyl-1-phenyl-', 'AMR 69', '5-Methyl-1-phenyl-2(1H)-pyridone', '5-methyl-1-phenyl-2(1H)-pyridinone', '5-Methyl-1-phenyl-1H-pyridin-2-one', '5-methyl-1-phenyl-2-pyridinone', '5-methyl-1-phenylpyridin-2-one', 'Pirfenidonum [INN-Latin]', 'Pirfenidona [INN-Spanish]', 'UNII-D7NLD2JX7U', 'D7NLD2JX7U', 'NSC-748456', 'BRN 1526549', 'CHEBI:32016', 'MFCD00866047', 'S-7701', '2(1H)-Pyridone, 5-methyl-1-phenyl-', 'AMR69', '5-Methyl-1-phenyl-2-pyridone', 'DTXSID4045183', 'HSDB 8340', '5-21-07-00197 (Beilstein Handbook Reference)', 'ESBRIET COMPONENT PIRFENIDONE', 'NSC 748456', 'PIRFENIDONE COMPONENT OF ESBRIET', 'NCGC00015806-03', 'Pirfenidonum (INN-Latin)', 'Pirfenidona (INN-Spanish)', '5-Methyl-N-phenyl-2-1H-pyridone [Pirfenidone]', 'PIRFENIDONE (MART.)', 'PIRFENIDONE [MART.]', 'Pirfenidone [USAN:INN]', 'DTXCID2025183', 'PIRFENIDONE (EP MONOGRAPH)', 'PIRFENIDONE [EP MONOGRAPH]', 'CAS-53179-13-8', 'SR-01000076061', 'Prfendone', 'Pirfenidone (JAN/USAN/INN)', '5-methyl-1-phenyl-pyridin-2-one', 'Esbriet (TN)', 'Pirfenidone- Bio-X', 'Pirfenidonum (Latin)', 'Pirfenidone(AMR69)', 'KS-5041', 'Tocris-1093', 'PIRFENIDONE [MI]', 'Lopac-P-2116', 'PIRFENIDONE [INN]', 'PIRFENIDONE [JAN]', 'F-647', 'PIRFENIDONE [USAN]', 'P 2116', 'PIRFENIDONE [VANDF]', 'SCHEMBL4708', 'Lopac0_000907', 'PIRFENIDONE [WHO-DD]', 'MLS000860042', 'PIRFENIDONE [EMA EPAR]', 'GTPL7532', 'CHEMBL1256391', '1-phenyl-5-methyl-2-pyridinone', 'Pirfenidone, >=97% (HPLC)', 'L04AX05', 'PIRFENIDONE [ORANGE BOOK]', 'Bio1_000397', 'Bio1_000886', 'Bio1_001375', 'HMS2234G24', 'HMS3262F16', 'HMS3267I06', 'HMS3372A08', 'HMS3412G13', 'HMS3651P08', 'HMS3676G13', 'BCP04473', 'HY-B0673', 'Tox21 110225', 'Tox21_110225', 'Tox21_500907', 'BDBM50005201', 'NSC748456', 's2907', 'AKOS006273697', 'S-7701,AMR-69', 'Tox21_110225_1', 'AB07515', 'AC-6797', 'AM84939', 'CCG-204989', 'DB04951', 'LP00907', 'SDCCGSBI-0050882.P002', 'NCGC00015806-01', 'NCGC00015806-02', 'NCGC00015806-04', 'NCGC00015806-05', 'NCGC00015806-06', 'NCGC00015806-17', 'NCGC00024992-01', 'NCGC00024992-02', 'NCGC00024992-03', 'NCGC00261592-01', '5-METHYL-N-PHENYL-2-1H-PYRIDONE', 'BM164275', 'SMR000326900', 'SY034783', 'EU-0100907', 'FT-0602686', 'FT-0672092', 'NS00001642', 'P1871', 'SW220156-1', 'D01583', 'Pirfenidone; 5-Methyl-N-phenyl-2-1H-pyridone', 'EN300-7366392', 'A829431', 'J-523979', 'Q2060696', 'SR-01000076061-1', 'SR-01000076061-3', '5-METHYL-1-PHENYL-1,2-DIHYDROPYRIDIN-2-ONE', '5-Methyl-N-phenyl-2-1H-pyridone-d5(pirfenidone-d5)', 'BRD-K96862998-001-03-1', 'BRD-K96862998-001-09-8', 'Pirfenidone, European Pharmacopoeia (EP) Reference Standard', 'PIRFENIDONE', 'Pirfenidone', '53179-13-8']	185.084064	2.801090000000001	positive	mcedrug	pluskal_fda_drugs_5005_M21_id
NZCRJKRKKOLAOJ-XRCRFVBUSA-N	NZCRJKRKKOLAOJ	COC1C=COC2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	Rifaximin	"['Rifaximin', '80621-81-4', 'Rifaxidin', 'Rifacol', 'Rifamycin L 105', 'Xifaxan', 'Fatroximin', 'Rifamixin', 'Rifaximine', 'Normix', 'Rifamycin L 105SV', 'Rifaximina', 'Ritacol', 'Rifaximinum', 'Xifaxsan', 'Rifaximinum [Latin]', 'Rifaxin', 'rifaximinun', 'L-105', 'L 105SV', 'L 105 (Ansamacrolide antibiotic)', 'Rifaximine [French]', 'Rifaximina [Spanish]', 'UNII-L36O5T016N', 'BRN 3584528', 'CHEBI:75246', 'L36O5T016N', 'NSC-758957', ""4-Deoxy-4'-methylpyrido(1',2'-1,2)imidazo(5,4-c)rifamycin SV"", 'DTXSID7045998', 'MFCD00864973', 'Rifaximin (Xifaxan)', 'Rifaximinum (Latin)', 'NSC 758957', 'RIFAXIMIN (MART.)', 'RIFAXIMIN [MART.]', 'RIFAXIMIN (EP IMPURITY)', 'RIFAXIMIN [EP IMPURITY]', 'C43H51N3O11', 'RIFAXIMIN (EP MONOGRAPH)', 'RIFAXIMIN [EP MONOGRAPH]', 'RedActiv', '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-25-(Acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-2,7-(epoxypentadeca[1,11,13]trienimino)benzofuro[4,5-e]pyrido[1,2-a]benzimidazole-1,15(2H)-dione', ""(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-yl acetate"", 'L 105', 'DTXCID5025998', 'Flonorm', 'Lumenax', 'Spiraxin', 'Lormyx', 'Rifaximin [USAN:INN:BAN]', ""4-Deoxy-4'-methylpyrido[1',2'-1,2]imidazo[5,4-c]rifamycin SV"", '5-yl acetate', '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-25-(ACETYLOXY)-5,6,21,23-TETRAHYDROXY-27-METHOXY-2,4,11,16,20,22,24,26-OCTAMETHYL-2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)BENZOFURO(4,5-E)PYRIDO(1,2-A)BENZIMIDAZOLE-1,15(2H)-DIONE', '88747-56-2', 'Xifaxan (TN)', ""4-deoxy-4'-methylpyrido(1',2'-1,2)imidazo(5,4C)rifamycin"", 'RIFAXIMIN [INN]', 'RIFAXIMIN [JAN]', 'RIFAXIMIN [MI]', 'RIFAXIMIN [USAN]', 'RIFAXIMIN [VANDF]', 'alpha-0817185', 'RIFAXIMIN [WHO-DD]', 'CHEMBL1617', '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26S,27S,28E)-5,6,21,23,25 Pentahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-2,7-(epoxypentadeca(1,11,13)trienimino)benzofuro(4,5-e)pyrido(1,2-a)benzimidazole-1,15(2H)-dione, 25-acetate', 'Rifaximin (JAN/USAN/INN)', 'SCHEMBL124066', 'RIFAXIMIN [ORANGE BOOK]', 'GTPL12012', 'A07AA11', 'D06AX11', 'NZCRJKRKKOLAOJ-XRCRFVBUSA-N', 'HMS3715B19', '(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1^{4,7}.0^{5,35}.0^{26,34}.0^{27,32}]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate', 'BDBM50347620', 'HB2568', 's1790', 'AKOS015963053', 'CCG-221129', 'DB01220', ""2,7-(Epoxy(1,11,13)pentadecatrienoimino)furo(2'',3'':7',8')naphth(1',2':4,5)imidazo(1,2-a)pyridine-1,15(2H)-dione, 25-(acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-, ( 2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-"", '2,7-(Epoxypentadeca(1,11,13)trienimino)benzofuro(4,5-e)pyrido(1,2-a)benzimidazole-1,15(2H)-dione, 25-(acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-, (2S-(2R*,16Z,18E,20R*,21R*,22S*,23S*,24S*,25R*,26S*,27R*,28E))-', 'AC-19112', 'Rifaximin 1000 microg/mL in Acetonitrile', 'L/105', 'NS00000024', 'D02554', 'AB01209738-01', 'AB01209738-03', 'AB01209738_04', 'Rifaximin, Antibiotic for Culture Media Use Only', 'Q416073', 'Q-201671', '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,1', '[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate', '[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate', '2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)BENZOFURO(4,5-E)PYRIDO(1,2-A)BENZIMIDAZOLE-1,15(2H)-DIONE, 25-(ACETYLOXY)-5,6,21,23-TETRAHYDROXY-27-METHOXY-2,4,11,16,20,22,24,26-OCTAMETHYL-, (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-', ""5-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-2"", 'Rifaximin', 'Rifaximin', '80621-81-4']"	785.352359	3.1548200000000017	both	mcedrug	pluskal_fda_drugs_5005_M21_id
LQOLIRLGBULYKD-JKIFEVAISA-N	LQOLIRLGBULYKD	Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1	Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2ccccc2Cl)no1	cloxacillin	['cloxacillin', '61-72-3', 'Cloxacillinum', 'Cloxacilline', 'Cloxacilina', 'Methocillin S', 'Syntarpen', 'Chloroxacillin', 'Clossacillina', 'Cloxacillin sodium', 'Tegopen', 'BRL 1621', 'Methylchlorphenylisoxazoryl-penicillin', 'Cloxapen', 'Cloxacilina [INN-Spanish]', 'Cloxacilline [INN-French]', 'Cloxacillinum [INN-Latin]', 'MCIPC', 'Clossacillina [DCIT]', '(3-(o-Chlorophenyl)-5-methyl-4-isoxazolyl)penicillin', 'CHEBI:49566', 'HSDB 3042', 'UNII-O6X5QGC2VB', 'O6X5QGC2VB', 'EINECS 200-514-7', '6-(3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid', 'Cloxacillin (INN)', '(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6-(((3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'CHEMBL891', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(O-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-', 'DTXSID5022853', 'BRL1621', '(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CLOXACILLIN [INN]', 'Cloxacilina (INN-Spanish)', 'Cloxacilline (INN-French)', 'Cloxacillinum (INN-Latin)', 'Cloxacillin [INN:BAN]', 'CLOXACILLIN (MART.)', 'CLOXACILLIN [MART.]', '(2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(o-chlorophenyl)-S-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-', 'Spectrum 001345', 'Tegopen (sodium monohydrate)', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'Orbenin (TN)', 'cloxacillina', 'P-25 (sodium monohydrate)', 'CloxacillinNa', 'Cloxapen (sodium monohydrate)', 'BRL-1621 (sodium monohydrate)', '(2S,5R,6R)-6-(((3-(2-chlorophenyl)-5-methylisoxazol-4-yl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-(3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Cloxacillin ,(S)', 'cloxacillinum natricum', 'Spectrum_001345', 'Cloxacillin, Antibiotic for Culture Media Use Only', 'CLOXACILLIN [MI]', 'Prestwick0_000186', 'Prestwick1_000186', 'Prestwick2_000186', 'Prestwick3_000186', 'Spectrum2_001143', 'Spectrum3_000360', 'Spectrum4_000296', 'Spectrum5_000783', 'CLOXACILLIN [HSDB]', 'Epitope ID:120363', 'CLOXACILLIN [VANDF]', 'SCHEMBL2953', 'BSPBio_000111', 'BSPBio_002059', 'CLOXACILLIN [WHO-DD]', 'KBioGR_000852', 'KBioSS_001825', 'DivK1c_000736', 'SPBio_001065', 'SPBio_002032', 'BPBio1_000123', 'DTXCID502853', 'GTPL11126', 'HY-B0466A', 'KBio1_000736', 'KBio2_001825', 'KBio2_004393', 'KBio2_006961', 'KBio3_001279', 'J01CF02', 'NINDS_000736', 'BCP24144', 'BDBM50022788', 'DB01147', 'IDI1_000736', '(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'SBI-0051319.P003', 'Cloxacillin 1000 microg/mL in Acetonitrile', 'CS-0028411', 'NS00000114', 'C06923', 'D07733', 'EN300-708784', 'Q422219', 'W-105105', 'BRD-K01244426-236-05-5', 'BRD-K01244426-236-08-9', 'OXACILLIN SODIUM MONOHYDRATE IMPURITY E [EP IMPURITY]', '6-(3-o-Chlorophenyl-5-methylisoxazol-4-ylamido) penicillanic acid', '6-(3-o-Chlorophenyl-5-methylisoxazol-4-ylamido)penicillanic acid', '(2S,5R,6R)-6-(3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carbonyl]-amino}-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', '2,2-dimethyl-6beta-(((5-methyl-3-(2-chlorophenyl)isoxazol-4-yl)carbonyl)amino)penam-3alpha-carboxylic acid', '6-{[3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carbonyl]-amino}-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid', 'Cloxacillin (sodium monohydrate)', '7081-44-9', 'cloxacillin', 'Cloxacillin (sodium monohydrate)', '7081-44-9']	435.065569	2.05928	negative	mcedrug	pluskal_fda_drugs_5005_M21_id
ZEUITGRIYCTCEM-KRWDZBQOSA-N	ZEUITGRIYCTCEM	CNCCC(Oc1cccc2ccccc12)c1cccs1	CNCC[C@H](Oc1cccc2ccccc12)c1cccs1	duloxetine	['duloxetine', '116539-59-4', '(S)-Duloxetine', 'Yentreve', 'Cymbalta', '(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine', 'LY 248686', 'HSDB 7368', 'LY248686', 'UNII-O5TNM5N07U', 'methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine', 'O5TNM5N07U', 'Duloxetine (INN)', 'CHEBI:36795', 'LY-248686', '2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (gammaS)-', 'Yentreve (TN)', '(S)-N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine', 'DTXSID6048385', '(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine', 'Duloxetine Boehringer Ingelheim', 'DULOXETINE [INN]', '2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (S)-', 'Duloxetine [INN:BAN]', 'DRIZALMA SPRINKLE', '(3s)-N-Methyl-3-(Naphthalen-1-Yloxy)-3-(Thiophen-2-Yl)propan-1-Amine', 'SMR000449282', 'NCGC00164559-01', 'duloxetinum', 'Duloxetina', '29E', 'MFCD06801358', 'PS27 - Duloxetine', 'CPD000449282', 'DULOXETINE [MI]', 'DULOXETINE [HSDB]', 'DULOXETINE [VANDF]', 'SCHEMBL8291', 'CHEMBL1175', 'DULOXETINE [WHO-DD]', 'GTPL202', 'MLS000758267', 'MLS001423946', 'DULOXETINE [EMA EPAR]', 'N-Methyl-3-(1-naphthalenyloxy)-2-thiophenepropanamine', 'DTXCID7028358', 'N-Methyl-gama-(1-naphthalenyloxy)-2-thiophenepropanamine', 'BDBM84745', 'N-Methyl-3-(1-naphthalenyloxy)-3-(2-thiophene)propanamide', 'N06AX21', '(+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine monohydrochloride', 'ZEUITGRIYCTCEM-KRWDZBQOSA-N', 'HMS2051I05', 'HMS3886K11', 'HY-B0161', '(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine', 'PDSP1_000969', 'PDSP1_001385', 'PDSP2_000953', 'PDSP2_001369', 's5071', 'AKOS015851058', 'CCG-100763', 'DB00476', 'NC00013', 'NCGC00164559-02', 'NCGC00164559-04', 'AC-15704', 'AS-35259', 'SBI-0206832.P001', 'CAS_136434-34-9', 'NS00008615', 'D07880', 'EN300-150640', 'AB00639911-13', 'AB00639911_15', 'AB00639911_16', 'Q411932', 'J-003455', 'J-523680', '(+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamin', '(+)-n-methyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine', '(S)-(+)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine', '(S)-N-methyl-3-(1-naphthalenyloxy)-3-(2-thienyl) propanamine', '(+)-(S)-N-METHYL-gamma(1-NAPHTHYLOXY)-2-THIOPHENEPROPYLAMINE', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1 amine', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine', '(3s)-n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1amine', '(gammaS)-N-methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine', '(S)-(+)-N-methyl-3-(1-naphthaleneoxy)-3-(2-thienyl)propanamine', '(+)-(S)-N-METHYL-.GAMMA.(1-NAPHTHYLOXY)-2-THIOPHENEPROPYLAMINE', '2-THIOPHENEPROPANAMINE, N-METHYL-.GAMMA.-(1-NAPHTHALENYLOXY)-, (S)-', 'Duloxetine; 2-Thiophenepropanamine, N-methyl-?-(1-naphthalenyloxy)-, (?S)-; 2-Thiophenepropanamine, N-methyl-?-(1-naphthalenyloxy)-, (S)-; (?S)-N-Methyl-?-(1-naphthalenyloxy)-2-thiophenepropanamine; (+)-Duloxetine; (S)-(+)-N-Methyl-3-(1-naphthyloxy)-3-(2-', 'DULOXETINE HYDROCHLORIDE', '136434-34-9', 'Duloxetine HCl', '(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine hydrochloride', '(S)-duloxetine hydrochloride', 'Ariclaim', 'Xeristar', 'Duloxetine mylan', 'LY-248686 HCl', 'Dulane 20', 'Duloxetine hydrochloride [USAN]', 'LY248686 HCl', 'Duloxetine (hydrochloride)', 'Duloxetine (as hydrochloride)', 'NSC-759112', 'DTXSID9046443', 'UNII-9044SC542W', 'CHEBI:31526', 'DULOXETINE LILLY', 'LY 248686 HCl', '9044SC542W', 'CPD000469136', 'Duloxetine.HCL', 'DTXCID7026443', '(+)-(S)-N-Methyl-gamma-(1-naphthyloxy)-2-thiophenepropylamine hydrochloride', 'NSC 759112', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride', '2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, hydrochloride, (gammaS)-', '2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, hydrochloride, (S)-', 'C18H20ClNOS', 'methyl[3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine hydrochloride', '(+)-(S)-N-methyl-.gamma.-(1-naphthyloxy)-2-thiophenepropylamine hydrochloride', '(S)-N-METHYL-3-(NAPHTHALEN-1-YLOXY)-3-(THIOPHEN-2-YL)PROPAN-1-AMINE HCL', 'DULOXETINE HYDROCHLORIDE (MART.)', 'DULOXETINE HYDROCHLORIDE [MART.]', 'DULOXETINE HYDROCHLORIDE (USP-RS)', 'DULOXETINE HYDROCHLORIDE [USP-RS]', 'SMR000469136', 'CAS-136434-34-9', 'DULOXETINE HYDROCHLORIDE (EP MONOGRAPH)', 'DULOXETINE HYDROCHLORIDE (USP MONOGRAPH)', 'DULOXETINE HYDROCHLORIDE [EP MONOGRAPH]', 'DULOXETINE HYDROCHLORIDE [USP MONOGRAPH]', 'C18H19NOS.HCl', 'CHEBI:36808', 'Irenka', 'DuloxetineDR', 'MFCD06407958', 'HCl, Duloxetine', 'Duloxetine HCLDR', 'Cymbalta (TN)', 'Duloxetina cloridrato', 'Duloxetin hydrochloride', 'duloxetine hydrochlorise', 'Cloridrato de Duloxetina', 'DuloxetineDelayed-Release', 'Clorhidrato de duloxetina', 'Hydrochloride, Duloxetine', 'Chlorhydrate de duloxetine', 'Duloxetine HCl (Cymbalta)', 'MLS001401452', 'MLS006010054', 'Duloxetine Hydrochloride20 mg', 'Duloxetine Hydrochloride30 mg', 'Duloxetine Hydrochloride60 mg', 'Duloxetine hydrochloride- Bio-X', 'CHEMBL1200328', 'N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride', 'Duloxetine for system suitability', 'HY-B0161A', 'BFFSMCNJSOPUAY-LMOVPXPDSA-N', 'Duloxetine delayed-release capsules', 'Pharmakon1600-01505387', 'LY-248686 HYDROCHLORIDE', 'AMY12420', 'Duloxetine hydrochloride (JAN/USP)', 'Duloxetine.HCl, 1mg/ml in Methanol', 'Tox21_112188', 'AC-924', 'DULOXETINE HYDROCHLORIDE [MI]', 'HB1806', 'NSC744012', 'NSC759112', 's2084', 'DULOXETINE HYDROCHLORIDE [JAN]', '(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride', 'AKOS016340453', 'Tox21_112188_1', 'CCG-101106', 'CS-1993', 'KS-1168', 'NC00356', 'NSC-744012', '(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine hydrochloride', 'Duloxetine Hydrochloride Delayed Release', 'DULOXETINE HYDROCHLORIDE [WHO-DD]', 'NCGC00164559-03', '(S)-(+)-DULOXETINE HYDROCHLORIDE', 'BD165546', 'LY-264453', 'D4223', 'NS00076463', 'SW197393-3', 'DULOXETINE HYDROCHLORIDE [ORANGE BOOK]', '(S)-Duloxetine hydrochloride, >=98% (HPLC)', 'D01179', 'DULOXETINE DELAYED-RELEASEDELAYED-RELEASE', 'Q-102508', 'Z1575081875', 'Duloxetine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '(+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propanamine hydrochloride', '(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine monohydrochloride', 'Duloxetine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(+)-(S)-N-Methyl-3-(1-naphthyloxy)- 3-(2-thienyl)propanamine hydrochloride', '(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride', '(gammaS)-2-Thiophenepropanamine, N-Methyl-gamma-(1-naphthalenyloxy)hydrochloride (1:1)', '(GAMMAS)-N-METHYL-GAMMA-(1-NAPHTHALENYLOXY)-2-THIOPHENEPROPANAMINE HYDROCHLORIDE', '(S)-(+)-N-methyl-3-(1-naphthalenyloxy)-3-(2-thienyl) propanamine hydrochloride', '(S)-(+)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine Hydrochloride', '2-THIOPHENEPROPANAMINE, N-METHYL-.GAMMA.-(1-NAPHTHALENYLOXY)-, HYDROCHLORIDE, (S)-', 'Duloxetine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Duloxetine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Duloxetine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'duloxetine', 'Duloxetine (hydrochloride)', '136434-34-9']	297.118735	3.685360000000003	positive	mcedrug	pluskal_fda_drugs_5005_M21_id
AQIXAKUUQRKLND-UHFFFAOYSA-N	AQIXAKUUQRKLND	CN=C(NC#N)NCCSCc1c(C)[nH]cn1	CN=C(NC#N)NCCSCc1c(C)[nH]cn1	cimetidine	"['cimetidine', '51481-61-9', 'Tagamet', 'Ulcedin', 'Acinil', 'Dyspamet', 'Eureceptor', 'Gastromet', 'Tametin', 'Ulcimet', 'Cimal', 'Ulcomedina', 'Cimetag', 'Ulcedine', 'Tratul', 'Acibilin', 'Cimetum', 'Edalene', 'Ulcomet', 'Ulhys', 'SKF-92334', 'Tagamet Hb', 'Tagamet Hb 200', 'Cimetidina', 'Cimetidinum', 'Metracin', 'Valmagen', 'Brumetidina', 'Gastrobitan', 'Ulcestop', 'Evicer', 'Stomedine', 'Aciloc', ""N-Cyano-N'-methyl-N''-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]guanidine"", 'SKF 92334', 'Cimetidinum [INN-Latin]', 'Cimetidina [INN-Spanish]', '1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine', 'DRG-0150', '2-Cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine', 'CCRIS 3247', 'CHEBI:3699', 'Topcare heartburn relief', 'NSC-335308', 'HSDB 3917', '1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine', 'FPF 1002', 'EINECS 257-232-2', 'UNII-80061L1WGD', ""N-Cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine"", 'DTXSID4020329', '80061L1WGD', 'CHEMBL30', 'MFCD00133296', 'NSC 335308', 'Brumetadina', 'DTXCID40329', '2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine', ""Guanidine, N-cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-"", 'MLS000069791', '2984-61-4', '76181-71-0', 'Ulcofalk', 'Peptol', '51481-61-9 (free)', 'NSC335308', ""Guanidine, N''-cyano-N-methyl-N'-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-"", ""Guanidine, N-cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio) ethyl)-"", ""Guanidine, N-cyano-N'-methyl-N''-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-"", ""Guanidine, N-cyano-N'-Methyl-N''-[2-[[(5-Methyl-1H-iMidazol-4-yl)Methyl]thio]ethyl]-, (Z)-"", ""N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine"", 'NSC 757428', '943920-67-0', 'Cimetidine [USAN:USP:INN:BAN:JAN]', 'NCGC00015240-06', 'SMR000038895', 'Cimetidine 100 microg/mL in Acetonitrile', 'CIMETIDINE (IARC)', 'CIMETIDINE [IARC]', 'Cimetidinum (INN-Latin)', 'Cimetidina (INN-Spanish)', 'CIMETIDINE (MART.)', 'CIMETIDINE [MART.]', '(Z)-3-cyano-1-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine', '2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine', 'CIMETIDINE (USP-RS)', 'CIMETIDINE [USP-RS]', ""N-cyano-N'-methyl-N''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine"", 'CIMETIDINE (EP MONOGRAPH)', 'CIMETIDINE [EP MONOGRAPH]', ""4H-Dithieno[3,2-b :2',3'-d ]pyrrole, 4-(1-octylnonyl)-"", 'CIMETIDINE (USP MONOGRAPH)', 'CIMETIDINE [USP MONOGRAPH]', 'Cimetidine (USAN:USP:INN:BAN:JAN)', '(E)-2-cyano-1-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine', ""(Z)-N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine"", '2-CYANO-1-METHYL-3-(2-(((5-METHYLIMIDAZOL-4-YL)METHYL)THIO)ETHYL)-GUANIDINE', ""Guanidine, N''-cyano-N-methyl-N'-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-"", 'Tagamet (TN)', 'Equaline acid reducer', 'SR-01000075260', 'SR-05000001434', 'cemitidine', 'metidine', 'Cimetidin', 'Equate Cimetidine', '1-cyano-2-methyl-3-(2-((5-methyl-1H-imidazol-4-yl)methylthio)ethyl)guanidine', '1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]guanidine', '2-cyano-1-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)sulfanyl)ethyl)guanidine', '2-Cyano-1-methyl-3-(2-((5-methyl-1H-imidazol-4-yl)methylsulfanyl)ethyl)guanidine', '2-cyano-1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine', 'Cimetidine,(S)', ""N''-cyano-N-methyl-N'-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine"", ""N-cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)sulfanyl)ethyl)guanidine"", 'Prestwick_65', 'cimetidineacid reducer', 'TRATUE', ""N-Cyano-N'-Methyl-N''-(2-(((5-Methyl-1H-Imidazol-4-YL)Methyl)Thio)Ethyl) Guanidine"", 'Cimetidine (Tagamet)', 'Spectrum_000495', 'Tocris-0902', 'CIMETIDINE [MI]', 'Opera_ID_314', 'SunMark heartburn relief', 'CIMETIDINE [INN]', 'CIMETIDINE [JAN]', 'Prestwick3_000026', 'Spectrum2_000782', 'Spectrum3_001389', 'Spectrum4_000812', 'Spectrum5_001541', 'CIMETIDINE [HSDB]', 'CIMETIDINE [USAN]', 'Lopac-C-4522', 'CIMETIDINE [VANDF]', 'UPCMLD-DP029', '2-Cyano-1-methyl-3-[2-(5-methyl-1H-imidazol-4-yl-methylthio)ethyl]guanidine', 'C 4522', 'SCHEMBL1093', 'SCHEMBL1094', 'SKF-92334; Tagamet', 'Good Sense Heartburn Relief', 'CIMETIDINE [WHO-DD]', 'CIMETIDINE [WHO-IP]', 'Lopac0_000293', 'BSPBio_000091', 'BSPBio_002978', 'KBioGR_001323', 'KBioSS_000975', 'US9138393, Cimetidine', 'US9144538, Cimetidine', 'MLS001148596', 'MLS002153265', 'MLS002154178', 'DivK1c_000166', 'SPECTRUM1500684', 'SPBio_000884', 'BPBio1_000101', 'Cimetidine (JP17/USP/INN)', 'GTPL1231', 'CIMETIDINE [ORANGE BOOK]', 'SCHEMBL11282982', 'UPCMLD-DP029:001', 'BDBM22889', 'Cimetidine for system suitability', 'HMS500I08', 'KBio1_000166', 'KBio2_000975', 'KBio2_003543', 'KBio2_006111', 'KBio3_002198', 'A02BA01', 'Cimetidine for peak identification', 'NINDS_000166', 'BDBM181119', 'HMS1921C14', 'HMS2089O03', 'HMS2092I14', 'HMS2095E13', 'HMS2232F16', 'HMS3259M15', 'HMS3260L08', 'HMS3267A03', 'HMS3369L10', 'HMS3414I17', 'HMS3651E21', 'HMS3678I17', 'HMS3712E13', 'HMS3750I05', 'HMS3884I12', 'Pharmakon1600-01500684', 'Cimetidine 1.0 mg/ml in Methanol', 'CIMETIDINUM [WHO-IP LATIN]', 'EX-A1088', 'SunMark heartburn reliefacid reducer', 'Tox21_110106', 'Tox21_201160', 'Tox21_500293', 'BDBM50103595', 'BDBM50403559', 'CCG-40160', 'NSC757428', 's1845', '1-Cyano-2-methyl-3-[2-[[(5-methylimidazol-4-yl)methyl]thio]ethyl]guanidine', 'AKOS005460997', 'AKOS015900557', 'AKOS015951369', 'AKOS016003398', 'AKOS016340377', 'AKOS026749950', 'AKOS032949548', 'AKOS040824773', 'Tox21_110106_1', 'AB03708', 'AC-8100', 'CCG-204388', 'CCG-220026', 'CCG-221597', 'DB00501', 'KS-5087', 'LP00293', 'NC00501', 'NSC-757428', 'SDCCGSBI-0050281.P005', '1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine', 'Good Neighbor Pharmacy Heartburn Relief', 'IDI1_000166', ""N''-Cyano-N-methyl-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]guanidine"", ""N-Cyano-N'-methyl-[2-[[[5-methyl-1H-imidazol-4-yl]methyl]thio]ethyl]guanidine"", 'NCGC00015240-01', 'NCGC00015240-02', 'NCGC00015240-03', 'NCGC00015240-04', 'NCGC00015240-05', 'NCGC00015240-07', 'NCGC00024859-01', 'NCGC00024859-02', 'NCGC00024859-03', 'NCGC00024859-04', 'NCGC00024859-05', 'NCGC00091439-01', 'NCGC00091439-02', 'NCGC00091439-03', 'NCGC00091439-04', 'NCGC00091439-05', 'NCGC00091439-07', 'NCGC00091439-10', 'NCGC00185989-01', 'NCGC00188961-01', 'NCGC00258712-01', 'NCGC00260978-01', '270574-63-5', 'HY-14289', 'NCI60_002936', 'SY057952', 'SBI-0050281.P004', 'EU-0100293', 'NS00008665', 'SW196380-2', 'EN300-73705', 'C06952', 'D00295', 'F16651', 'AB00052157-03', 'AB00052157_04', 'AB00052157_05', 'A828616', 'EN300-27121291', 'EN300-27121293', 'L000186', 'L003827', 'L013434', 'Q409492', 'SR-05000001750', 'Q-200855', 'Q-200856', 'SR-01000075260-1', 'SR-01000075260-3', 'SR-05000001434-1', 'SR-05000001434-2', 'SR-05000001750-1', 'BRD-K18618618-001-01-6', 'BRD-K34157611-001-04-6', 'BRD-K34157611-001-07-9', 'Z1162463430', 'Cimetidine, European Pharmacopoeia (EP) Reference Standard', 'Cimetidine, United States Pharmacopeia (USP) Reference Standard', '1-Cyan-2-methyl-3-(2-{[(5-methylimidazol-4-yl)methyl]thio}ethyl)guanidin', 'Cimetidine, Pharmaceutical Secondary Standard; Certified Reference Material', 'N""-cyano-N-methyl-N\'-[2-(5-methylimidazol-4-ylmethylthio)ethyl]-guanidine', 'N""-cyano-N-methyl-N\'-[2-(5-methylimidazol-4-ylmethylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-(5-methyl-4-imidazolylmethylthio)ethyl]guanidine', '(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine', '2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)-benzenesulfonamide(Cimetidine)', '2-Methyl-8-phenethyl-imidazo[1,2-a]pyridine-3-carboxylic acid methyl ester(cimetidine)', '2-methylamino-2-[2-(4-methyl-1H-5-imidazolylmethylsulfanyl)ethylamino]-(E)-1-imino cyanide', '3-cyano-2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine', '4-(((2-(((cyanoamino)(methylamino)methylene)amino)ethyl)thio)methyl)-5-methyl-1H-imidazole', 'Cimetidine for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Cimetidine for system suitability, European Pharmacopoeia (EP) Reference Standard', ""Guanidine, N-cyano-N'-methyl-N''-[2-[[5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-"", ""N''-cyano-N-methyl-N'-(2-((5-methyl-1h-imidazol-4-yl)-methylthio)ethyl)guanidine"", ""N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine"", 'N-cyano-N\'-methyl-N""- [2-((5-methyl-4-imidazolyl)methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl) methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)- methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)methyl-thio)ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((4-methyl-5-imidazolyl)methylthio)ethyl) guanidine', 'N-cyano-N\'-methyl-N""-[2-((5-methyl-4-imidazolyl)methylthio)-ethyl]guanidine', 'N-cyano-N\'-methyl-N""-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]-guanidine', 'N-cyano-N\'-methyl-N""-[2-{(5-methyl-1H-imidazol-4-yl)methylthio}ethyl]guanidine', ""N-CYANO-N'-METHYL-N''-(2(((5-METHYL-1H-IMIDAZOL-4-YL)METHYL)THIO)ETHYL)"", ""N-Cyano-N'-methyl-N''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine #"", ""N-Cyano-N'-methyl-N''-[2-[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]guanidine"", ""N-cyano-N'-methyl-N''-[2-[[(5-methylimidazol-4-yl]methyl]thio]ethyl)guanidine"", 'N-cyano-N\'-methyl-N-""-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]guanidine', 'N-methyl-N\'-{2-[(5-methylimidazol-4-yl)-methylthio]-ethyl}-N""-cyanoguanidine', 'N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]-1-cyanoiminomethanediamine', 'N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]imino(-N-cyano)methanediaminem', ""N-tert-Butyl-N''''''''-[4-(1H-imidazol-4-yl)-phenyl]-formamidine(cimetidine)"", ""(Cimetidine) N-Methyl-N''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-guanidine,cyanide"", '(cimetidine) N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]cyanoiminomethanediamine', '(Cimetidine)N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]cyanomethyliminomethanediamine', ""(E)-N''-CYANO-N-METHYL-N'-(2-{[(5-METHYL-1H-IMIDAZOL-4-YL)METHYL]SULFANYL}ETHYL)GUANIDINE"", ""; N''''''''''''''''-cyano-N-methyl-N''''''''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)-ethyl)guanidine"", '2-methylamino-2-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethylamino]-(Z)-1-imino cyanide(cimetidine)', ""N''''''''''''''''''''''''''''''''-cyano-N-methyl-N''''''''''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-({[(5-methyl-1H-imidazol-4-yl)methyl]thio}methyl)guanidine(cimetidine)"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]-lambda~4~-sulfanyl}ethyl)guanidine"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine (Cimetidine)"", ""N''''''''''''''''-cyano-N-methyl-N''''''''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine(cimetidine)"", ""N-Cyano-N''''''''-methyl-N''''''''''''''''-(2-(((5-methyl-1H-imidazol-4-yl) methyl)thio)ethyl)guanidine(Cimetidine)"", ""N-cyanomethyl-N''''''''-methyl-N''''''''''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-guanidine ( Cimetidine)"", ""N-Methyl-N''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-cyanoguanidine(cimetidine)"", ""N-Methyl-N''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-N''''''''''''''''-Cyano-guanidine"", ""N-Methyl-N''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-N''''''''''''''''-cyano-guanidine(Cimetidine)"", ""N-methyl-N''''''''-cyano-N''''''''''''''''-[2-(5-methyl-1H-imidazol-4-ylmethylsulfanyl)-ethyl]-guanidine"", 'N-methyl-N-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethyl]cyanoiminomethanediamine (cimetidine)', 'cimetidine', 'Cimetidine', '51481-61-9']"	252.115716	0.4879799999999999	both	mcedrug	pluskal_fda_drugs_5005_M21_id
CIWBQSYVNNPZIQ-XYWKZLDCSA-N	CIWBQSYVNNPZIQ	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	BETAMETHASONE DIPROPIONATE	['BETAMETHASONE DIPROPIONATE', 'Diprolene', 'Diprosone', 'Alphatrex', 'Maxivate', '5593-20-4', 'Diprolene AF', 'Diproderm', 'Psorion', 'Betamethasone 17,21-dipropionate', 'Rinderon DP', 'Diprosis', 'Diprospan', 'Sch 11460', 'Sernivo', 'Sch-11460', 'Rinderon-DP', 'EINECS 227-005-2', 'S-3440', 'BRN 3638108', 'Betamethasone (as dipropionate)', 'DTXSID2022672', 'CHEBI:31276', 'UNII-826Y60901U', 'S 3440', 'NSC-758415', 'DTXCID302672', 'Betamethasone-17,21-dipropionate', '826Y60901U', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', 'NSC 758415', 'Pregna-1,4-diene-3,20-dione,9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11b,16b)-', 'Betamethasone dipropionate [USAN:USP:JAN]', 'BETAMETHASONE DIPROPIONATE, AUGMENTED', 'ENSTILAR COMPONENT BETAMETHASONE DIPROPIONATE', 'TACLONEX COMPONENT BETAMETHASONE DIPROPIONATE', 'WYNZORA COMPONENT BETAMETHASONE DIPROPIONATE', 'LOTRISONE COMPONENT BETAMETHASONE DIPROPIONATE', 'BETAMETHASONE DIPROPIONATE COMPONENT OF ENSTILAR', 'BETAMETHASONE DIPROPIONATE COMPONENT OF TACLONEX', 'BETAMETHASONE DIPROPIONATE COMPONENT OF WYNZORA', 'LEO-90100 COMPONENT BETAMETHASONE DIPROPIONATE', 'BETAMETHASONE DIPROPIONATE COMPONENT OF LOTRISONE', 'BETAMETHASONE DIPROPIONATE COMPONENT OF LEO-90100', '(11-beta,16-beta)-9-Chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione', '9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17,21-dipropionate', 'BETAMETHASONE DIPROPIONATE (MART.)', 'BETAMETHASONE DIPROPIONATE [MART.]', 'BETAMETHASONE DIPROPIONATE (USP-RS)', 'BETAMETHASONE DIPROPIONATE [USP-RS]', 'Betamethasone dipropionate (USAN:USP:JAN)', 'BETAMETHASONE DIPROPIONATE (EP MONOGRAPH)', 'BETAMETHASONE DIPROPIONATE [EP MONOGRAPH]', 'BETAMETHASONE DIPROPIONATE (USP MONOGRAPH)', 'BETAMETHASONE DIPROPIONATE [USP MONOGRAPH]', 'beta-Methasone 17,21-dipropionate', '.beta.-Methasone 17,21-dipropionate', 'Betamethasone Dipropionate (Diprolene)', 'Diprolene (TN)', 'NCGC00159360-02', 'NCGC00159443-02', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11.beta.,16.beta.)-', 'Sernivo (TN)', 'Rinderon-DP (TN)', 'betamethasone-dipropionate', 'BETAMETHASONE DIPROP', 'SCHEMBL7519', '9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-di(propionate)', 'Betamethasone-17,21-dipropionate 100 microg/mL in Acetonitrile', 'CHEMBL1200384', 'Betamethasone DipropionateAugmented', 'component of Betasone (Salt/Mix)', 'component of Alphatrex (Salt/Mix)', 'AMY22130', 'Tox21_113343', 'BDBM50421892', 's1688', 'AKOS015969733', 'Betamethasone dipropionate (JP17/USP)', 'CCG-269732', 'CS-7549', 'KS-5303', 'BETAMETHASONE DIPROPIONATE [JAN]', 'Betamethasone Dipropionate USP, 0.05%', 'BETAMETHASONE DIPROPIONATE [USAN]', 'NCGC00159443-01', 'NCGC00159443-05', '[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate', '2-((2S,10S,11S,13S,15S,17S,1R,14R)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo -14-propanoyloxytetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-3,6-dien-14-yl)-2-o xoethyl propanoate', 'BETAMETHASONE DIPROPIONATE [VANDF]', 'HY-13571', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-beta-methyl-, 17,21-dipropionate', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11beta,16beta)', 'BETAMETHASONE DIPROPIONATE [WHO-DD]', 'CAS-5593-20-4', 'B3166', 'NS00005151', 'BETAMETHASONE 17,21-DIPROPIONATE [MI]', 'BETAMETHASONE DIPROPIONATE [GREEN BOOK]', 'BETAMETHASONE DIPROPIONATE [ORANGE BOOK]', 'D01637', 'AB01274713-01', 'AB01274713_02', 'BETAMETHASONE 17.ALPHA.,21-DIPROPIONATE', 'Q4897349', 'BRD-K58148589-001-03-6', '(11.beta.,16.beta.)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', '(11beta,16beta)-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate', '9-Fluoro-11.beta.,17,21-trihydroxy-16.beta.-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', '9-Fluoro-11.beta.-hydroxy-16.beta.-methyl-3,20-dioxo-17-(propionyloxy)pregna-1,4-dien-21-yl propionate #', '9alpha-Fluoro-11beta,17alpha,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione 17,21-Dipropionate', '9alpha-fluoro-11beta,17alpha,21-trihydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene- 17,21-diyl dipropionate', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-.beta.,17,21-trihydroxy-16-.beta.-methyl-,17,21-dipropionate', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11-HYDROXY-16-METHYL-17,21-BIS(1-OXOPROPOXY)-, (11.BETA.,16.BETA.)', 'BETAMETHASONE DIPROPIONATE', 'Betamethasone dipropionate', '5593-20-4']	504.252332	3.8175000000000026	both	mcedrug	pluskal_fda_drugs_5005_M21_id
ZCCUUQDIBDJBTK-UHFFFAOYSA-N	ZCCUUQDIBDJBTK	O=c1ccc2c(cc3occc3c2)o1	O=c1ccc2c(cc3occc3c2)o1	Psoralen	"['Psoralen', '66-97-7', 'Ficusin', '7H-Furo[3,2-g]chromen-7-one', 'Furocoumarin', 'Psoralene', '7H-Furo[3,2-g][1]benzopyran-7-one', 'Psorline-P', 'furo[3,2-g]chromen-7-one', '6,7-Furanocoumarin', 'Furo(3,2-g)-coumarin', ""Furo(2',3',7,6)coumarin"", ""Furo(4',5',6,7)coumarin"", 'Furo[3,2-g]coumarin', 'NSC 404562', 'CCRIS 4343', 'Manaderm', ""Furo[2',3':7,6]coumarin"", ""Furo[4',5':6,7]coumarin"", 'KTZ7ZCN2EX', 'UNII-KTZ7ZCN2EX', '7H-Furo(3,2-g)(1)benzopyran-7-one', 'HSDB 3528', '7H-Furo[3,2-g]benzopyran-7-one', 'EINECS 200-639-7', '6-Hydroxy-5-benzofuranacrylic acid beta-lactone', 'NSC-404562', 'BRN 0152784', ""Furo[2'.3':7.6]coumarin"", '5-Benzofuranacrylic acid, 6-hydroxy-, delta-lactone', 'CHEBI:27616', '6-hydroxy-5-benzofuranacrylic acid delta-lactone', 'CHEMBL164660', '2H-furo[3,2-g]chromen-2-one', '2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, delta-lactone', 'DTXSID00216205', '6-hydroxy-5-benzofuranacrylic acid gamma-lactone', '5-19-04-00445 (Beilstein Handbook Reference)', 'TNP00293', 'MFCD00010520', '3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone', 'PSORALEN (USP-RS)', 'PSORALEN [USP-RS]', ""furo(2',3':7,6)coumarin"", ""furo(4',5':6,7)coumarin"", '7H-Furo(3,2-g)chromen-7-one', 'C11H6O3', 'furo', 'furano[3,2-g]chromen-2-one', 'Psoralene (DCF)', 'Manaderm (TN)', 'Psoralen,(S)', 'Psoralen, 97%', ""Furo[4',7]coumarin"", 'PHYTOALEXIN-CMPD', 'PSORALEN [HSDB]', 'PSORALEN [MI]', 'PSORALEN [WHO-DD]', 'Oprea1_841692', 'SCHEMBL17835', 'Psoralen, analytical standard', 'MLS001304059', 'MEGxp0_001172', 'Psoralen, >=99% (HPLC)', 'ACon1_001579', 'pyrano[5,6-f]benzofuran-7-one', 'DTXCID60138696', '7-furo[3,2-g][1]benzopyranone', 'HMS2267L05', 'BCP04177', 'HY-N0053', '7H-Furo[3,2-g]chromen-7-one #', 'BDBM50331544', 'NSC404562', 's4737', 'AKOS004110987', 'AC-7968', 'CCG-266472', 'CS-3756', ""FURO(2',3':7',6)COUMARIN"", 'NCGC00017351-01', 'NCGC00017351-02', 'NCGC00017351-03', 'NCGC00017351-07', 'NCGC00142529-01', 'AS-59034', 'SMR000112587', 'NS00015842', 'P2077', '7H-Furo[3,2-g][1]benzopyran-7-one, 9CI', '6-hydroxy-5-benzofuranacrylic Acid deta-lacton', 'C09305', 'D08450', 'P-7850', 'A835599', 'Q417788', 'BRD-K47264279-001-01-4', '5-Benzofuranacrylic acid, 6-hydroxy-, .delta.-lactone', 'Z1201617131', '6-HYDROXY-5-BENZOFURANACRYLIC ACID .DELTA.-LACTONE', '2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, .delta.-lactone', 'InChI=1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6', 'Psoralen', 'Psoralen', '66-97-7']"	186.031694	2.58225	missing	mcedrug	pluskal_fda_drugs_5005_M22_id
IZEKFCXSFNUWAM-UHFFFAOYSA-N	IZEKFCXSFNUWAM	OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1	OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1	dipyridamole	"['dipyridamole', '58-32-2', 'Persantin', 'Dipyridamine', 'Dipyridamol', 'Dipyudamine', 'Persantine', 'Curantyl', 'Stenocardil', 'Stimolcardio', 'Kurantil', 'Cardioflux', 'Cardoxin', 'Dipiridamol', 'Dipyridan', 'Peridamol', 'Anginal', 'Apricor', 'Coribon', 'Corosan', 'Coroxin', 'Chilcolan', 'Justpertin', 'Permiltin', 'Stenocardiol', 'Agilease', 'Piroan', 'Cleridium 150', 'Coronarine', 'Gulliostin', 'Prandiol', 'Natyl', 'Prandiol 75', 'Usaf Ge-12', 'Dypyridamol', 'Iv Persantine', 'Dipyridamolum', 'Dypyridamole', ""2,2',2'',2'''-((4,8-Di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl)bis(azanetriyl))tetraethanol"", 'RA-8', 'RA 8', 'NSC-515776', 'Dipiridamol [INN-Spanish]', 'Dipyridamolum [INN-Latin]', 'NSC 515776', 'EINECS 200-374-7', 'UNII-64ALC7F90C', 'BRN 0068373', '64ALC7F90C', 'CHEBI:4653', 'MLS000028420', '2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}(2-hydroxyethyl)amino)ethan-1-ol', 'DTXSID6040668', 'B01AC07', 'Cleridium', 'Dipyridamole (Persantine)', 'NSC515776', '2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol', 'CHEMBL932', '2,6-Bis(diethanolamino)-4,8-dipiperidinopyrimido(5,4-d)pyrimidine', 'SMR000058382', 'Pyrimido(5,4-d)pyrimidine, 2,6-bis(bis(2-hydroxyethyl)amino)-4,8-dipiperidino-', ""2,2',2'',2'''-((4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl)bis(azanetriyl))tetrakis(ethan-1-ol)"", 'Dipyramidole', 'Cardoxil', 'DTXCID4020668', '4-26-00-03840 (Beilstein Handbook Reference)', 'MFCD00010555', ""2,2',2'',2'''-((4,8-Dipiperidinopyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetraethanol"", 'AGGRENOX COMPONENT DIPYRIDAMOLE', ""Ethanol, 2,2',2'',2'''-((4,8-di-1-piperidinylpyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetrakis-"", ""Ethanol, 2,2',2'',2'''-[(4,8-di-1-piperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetrakis-"", 'CAS-58-32-2', 'Dipyridamole [USAN:USP:INN:BAN:JAN]', 'NCGC00015385-12', 'Coridil', 'DIPYRIDAMOLE COMPONENT OF AGGRENOX', 'Protangix', '2,6-Bis(diethanolamino)-4,8-dipiperidinopyrimido[5,4-d]pyrimidine', 'Dipiridamol (INN-Spanish)', 'Dipyridamolum (INN-Latin)', ""Ethanol, 2,2',2'',2'''-((4,8-dipiperidinopyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetra-"", 'DIPYRIDAMOLE (MART.)', 'DIPYRIDAMOLE [MART.]', ""2,2',2'',2'''-{[4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo}tetraethanol"", 'DIPYRIDAMOLE (USP-RS)', 'DIPYRIDAMOLE [USP-RS]', 'C24H40N8O4', 'Permole', 'DIPYRIDAMOLE (EP MONOGRAPH)', 'DIPYRIDAMOLE [EP MONOGRAPH]', 'DIPYRIDAMOLE (USP MONOGRAPH)', 'DIPYRIDAMOLE [USP MONOGRAPH]', 'Persantine (TN)', 'Dipyridamole (USAN:USP:INN:BAN:JAN)', '(3E)-3-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methylene]dihydro-5-methoxy-2(3H)3-[(1E)-2-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethenyl]furan; (+)-Coronarin E-furanone; Coronarin D methyl ethe', 'SR-01000003065', 'dipiridamolo', 'Dipridacot', 'Dipridamole', 'Curanty', ""2,2',2'',2'''-((4,8-Di(piperidin-1-yl)pyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetraethanol"", ""2,2',2'',2'''-((4,8-dipiperidin-1-ylpyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetraethanol"", ""2,2',2'',2'''-[(4,8-dipiperidin-1-ylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol"", ""Dipyridamole; 2,2',2'',2'''-[[4,8-Di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo]tetraethanol"", 'H9F', 'Prestwick_145', 'Spectrum_001004', 'Tocris-0691', 'Opera_ID_494', 'Prestwick0_000142', 'Prestwick1_000142', 'Prestwick2_000142', 'Prestwick3_000142', 'Spectrum2_000972', 'Spectrum3_000402', 'Spectrum4_000522', 'Spectrum5_000839', 'DIPYRIDAMOLE [MI]', 'Lopac-D-9766', 'DIPYRIDAMOLE [INN]', 'DIPYRIDAMOLE [JAN]', 'UPCMLD-DP072', 'D 9766', 'DIPYRIDAMOLE [USAN]', 'cid_3108', 'DIPYRIDAMOLE [VANDF]', 'Lopac0_000464', 'SCHEMBL16119', 'BSPBio_000244', 'BSPBio_001554', 'BSPBio_001924', 'KBioGR_001123', 'KBioSS_001484', 'MLS001076306', 'MLS001333724', 'MLS002548866', 'DIPYRIDAMOLE [WHO-DD]', 'DivK1c_000696', 'SPECTRUM1500259', 'SPBio_001003', 'SPBio_002183', 'BPBio1_000270', 'GTPL4807', 'Thymidine,6-dihydro-6-methoxy-', 'UPCMLD-DP072:001', 'BDBM23620', 'Dipyridamole (JP17/USP/INN)', 'HMS502C18', 'IZEKFCXSFNUWAM-UHFFFAOYSA-', 'KBio1_000696', 'KBio2_001484', 'KBio2_004052', 'KBio2_006620', 'KBio3_001144', 'NINDS_000696', 'BCPP000256', 'DIPYRIDAMOLE [ORANGE BOOK]', 'HMS1568M06', 'HMS1791N16', 'HMS1920I10', 'HMS1989N16', 'HMS2089N15', 'HMS2091O18', 'HMS2095M06', 'HMS2232E19', 'HMS3259C03', 'HMS3261M10', 'HMS3266J17', 'HMS3371J03', 'HMS3402N16', 'HMS3411B03', 'HMS3655I20', 'HMS3675B03', 'HMS3712M06', 'HMS3742O03', 'HMS3867F13', 'Pharmakon1600-01500259', 'AMY40468', 'BCP26947', 'HY-B0312', 'Tox21_110133', 'Tox21_500464', '2,6-Bis(diethanolamine)-4,8-dipiperidinopyrimido[5,4-d]pyrimidine', 'CCG-40190', 'NSC756743', 's1895', 'AKOS000509426', 'Tox21_110133_1', 'BCP9000613', 'DB00975', 'Dipyridamole, >=98% (TLC), powder', 'HS-0041', 'LP00464', 'NC00448', 'NSC-619103', 'NSC-756743', 'SDCCGSBI-0050449.P005', 'IDI1_000696', 'SMP2_000208', 'NCGC00015385-01', 'NCGC00015385-02', 'NCGC00015385-03', 'NCGC00015385-04', 'NCGC00015385-05', 'NCGC00015385-06', 'NCGC00015385-07', 'NCGC00015385-08', 'NCGC00015385-09', 'NCGC00015385-10', 'NCGC00015385-11', 'NCGC00015385-13', 'NCGC00015385-14', 'NCGC00015385-15', 'NCGC00015385-16', 'NCGC00015385-17', 'NCGC00015385-18', 'NCGC00015385-29', 'NCGC00023914-02', 'NCGC00023914-04', 'NCGC00023914-05', 'NCGC00023914-06', 'NCGC00023914-07', 'NCGC00023914-08', 'NCGC00023914-09', 'NCGC00023914-10', 'NCGC00023914-11', 'NCGC00261149-01', ""2,2',2'',2'''-((4,8-Di(piperidin-1-yl)pyrimido[5,4-d]-pyrimidine-2,6-diyl)bis(azanetriyl))tetraethanol"", '2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)-[1,3]diazino[5,4-d]pyrimidin-2-yl}(2-hydroxyethyl)amino)ethan-1-ol', '2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol', 'AC-18100', 'AC-30804', ""Ethanol,2,2',2'',2'''-[(4,8-di-1-piperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetrakis-"", 'NCI60_005689', 'SBI-0050449.P004', '2,8-dipiperidinopyrimido[5,4-d]pyrimidine', 'AB00051974', 'EU-0100464', 'NS00010369', 'SW196456-3', 'EN300-70723', 'BIM-0050449.0001', 'D00302', 'O10551', 'AB00051974-18', 'AB00051974-19', 'AB00051974_20', 'AB00051974_21', 'A828156', 'A831828', 'Q419374', 'SR-01000003065-2', 'SR-01000003065-4', 'SR-01000003065-5', 'SR-01000003065-7', 'W-105400', 'BRD-K86301799-001-04-1', 'BRD-K86301799-001-19-9', 'BRD-K86301799-001-24-9', 'Z1137167676', 'Dipyridamole, British Pharmacopoeia (BP) Reference Standard', 'Dipyridamole, European Pharmacopoeia (EP) Reference Standard', '2,6-Bis(diethanolamino)-4,8-dipiperidinopyrimido-[5,4-d]pyrimidin', 'Dipyridamole, United States Pharmacopeia (USP) Reference Standard', 'Pyrimido(5, 2,6-bis[bis(2-hydroxyethyl)amino]-4,8-diperidino-', ""2,2'',2'''-[4,8-Dipiperidinopyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilotetraethanol"", ""2,2',2'',2'''-(4,8-Dipiperidinopyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilotetraethanol"", '2-[[2-(bis(2-hydroxyethyl)amino)-4,8-di(piperidin-1-yl)pyrimido[6,5-e]pyrimidin-', 'Dipyridamole for peak identification, European Pharmacopoeia (EP) Reference Standard', ""Ethanol,2',2'',2'''-(4,8-dipiperidinopyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetra-"", 'WLN: T66 BN DN GN INJ CCN HCN E- AT6NTJ B2Q F2Q& J- AT6NTJ B2Q F2Q', ""2,2',2'',2''''-((4,8-Dipiperidinopyrimido-(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetraethanol"", ""2,2',2'',2'''-(4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl)bis(azanetriyl)tetraethanol"", ""2,2',2'',2'''-[(4,8-Dipiperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol"", ""2,2',2'',2'''-[(4,8-Dipiperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetrakisethanol"", '2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidinyl)-6-pyrimido[5,4-d]pyrimidinyl]-(2-hydroxyethyl)amino]ethanol', ""Ethanol, 2,2',2'',2'''-(4,8-dipiperidinopyrimido(5,4-d)pyrimidine-2,6-diyldinitrilo)tetra-"", ""Ethanol, 2,2',2',2'''-((4,8-di-1-iperidinylpyrimido(5,4-d)pyrimidine-2,6-diyl)dinitrilo)tetrakis-"", ""Ethanol,2',2'',2'''-[(4,8-di-1-piperidinylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetrakis-"", ""Ethanol,2',2'',2'''-[(4,8-dipiperidinopyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetra-"", 'InChI=1/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2', 'dipyridamole', 'Dipyridamole', '58-32-2']"	504.317252	-1.9684599999999928	both	mcedrug	pluskal_fda_drugs_5005_M22_id
SSOLNOMRVKKSON-UHFFFAOYSA-N	SSOLNOMRVKKSON	CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1	CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1	500-92-5	"['500-92-5', '(1E)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine', 'MFCD00866201', 'GTPL9676', '1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine', 'AC2030', 'NCGC00016528-06', 'SY047103', 'FT-0772632', 'NS00006951', 'Q420607', ""1-(4-chlorophenyl)-2-(N'-propan-2-ylcarbamimidoyl) guanidine"", 'proguanil', 'Chloroguanide', 'Chlorguanide', 'Chlorguanid', 'Paludrin', 'Bigumal', 'Proguanilum', '1-(p-Chlorophenyl)-5-isopropylbiguanide', 'Paludrine', 'N1-p-Chlorophenyl-N5-isopropylbiguanide', '1-Isopropyl-5-(4-chlorophenyl)biguanide', 'CHEBI:8455', ""Imidodicarbonimidic diamide, N-(4-chlorophenyl)-N'-(1-methylethyl)-"", ""N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide"", 'N1-(4-Chlorophenyl)-N5-isopropylbiguanide', 'S61K3P7B2V', 'Proguanil (INN)', 'BIGUANIDE, 1-(p-CHLOROPHENYL)-5-ISOPROPYL-', 'Proguanile [DCIT]', 'Proguanile', 'PROGUANIL [INN]', ""N-(4-chlorophenyl)-N'-(propan-2-yl)imidodicarbonimidic diamide"", ""N-(4-Chlorophenyl)-N'-(1-methylethyl)imidodicarbonimidic diamide"", 'Proguanil [INN:BAN]', 'Proguanilum [INN-Latin]', ""N-(4-chlorophenyl)-N'-(propan-2-yl)triimidodicarbonic diamide"", '(hydrochloride)', 'Tirian (hydrochloride)', 'Palusil (hydrochloride)', 'Diguanyl (hydrochloride)', 'Drinupal (hydrochloride)', 'NCGC00016528-01', 'CAS-637-32-1', 'Paludrine (hydrochloride)', 'EINECS 207-915-6', 'M-4888 (hydrochloride)', 'BRN 2811599', 'UNII-S61K3P7B2V', 'SN-12837 (hydrochloride)', 'NSC12977', 'Spectrum_001588', 'SpecPlus_000667', 'Prestwick0_000999', 'Prestwick1_000999', 'Prestwick2_000999', 'Prestwick3_000999', 'Spectrum2_001135', 'Spectrum3_001659', 'Spectrum4_000622', 'Spectrum5_001384', 'CHLORGUANIDE [MI]', 'PROGUANIL [VANDF]', 'PROGUANIL [WHO-DD]', 'CHEMBL1377', 'SCHEMBL45726', 'BSPBio_001097', 'BSPBio_003417', 'KBioGR_001204', 'KBioSS_002068', '4-12-00-01198 (Beilstein Handbook Reference)', 'BIDD:GT0576', 'DivK1c_006763', 'SPBio_001029', 'SPBio_002988', 'BPBio1_001207', 'DTXSID3022794', 'SCHEMBL16894670', 'SCHEMBL17300525', 'KBio1_001707', 'KBio2_002068', 'KBio2_004636', 'KBio2_007204', 'KBio3_002637', 'SSOLNOMRVKKSON-UHFFFAOYSA-N', 'HY-B0806', '(4-chlorphenyl)-5-isopropylbiguanid', 'BDBM50227829', 's5927', 'AKOS032455844', 'CS-6234', 'DB01131', ""N'-4-chlorophenyl-n5-isopropylbiguanide"", 'NCGC00016528-02', 'NCGC00016528-03', 'CS-12345', 'SBI-0052839.P002', 'AB00053776', 'C07631', 'D08428', 'AB00053776_05', 'EN300-7419463', 'A901482', 'BRD-K28183345-003-05-6', 'BRD-K28183345-003-07-2', '1-(4-Chlorophenyl)-3-(N-isopropylcarbamimidoyl)guanidine', ""1-[N'-(4-chlorophenyl)carbamimidamido]-N-(propan-2-yl)methanimidamide"", '1-(4-chlorophenyl)-5-isopropylbiguanide;N1-(4-Chlorophenyl)-N5-isopropylbiguanide', 'XEW', '500-92-5', 'Proguanil', '500-92-5']"	253.109423	1.4090900000000006	both	mcedrug	pluskal_fda_drugs_5005_M22_id
DGAIEPBNLOQYER-UHFFFAOYSA-N	DGAIEPBNLOQYER	COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I	COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I	iopromide	"['iopromide', '73334-07-3', 'Ultravist', 'Iopromidum', 'Ultravist 300', 'Iopromida', 'Proscope', 'Ultravist 370', 'N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N1-methylisophthalamide', 'iopromid', 'ZK 35760', 'SHL 414C', 'Ultravist 150', 'Ultravist 240', 'Iopromidum [INN-Latin]', 'Iopromida [INN-Spanish]', 'Ultravist (pharmacy bulk)', 'EINECS 277-385-9', 'UNII-712BAC33MZ', 'BRN 7085608', '712BAC33MZ', 'DTXSID0023163', 'ZK-35760', 'CHEBI:63578', ""N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N-methylisophthalamide"", 'BAY86-4877', 'BAY 86-4877', 'magnesium methanide propan-1-ide(1:1:1)', 'DTXCID503163', '1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide', 'Iopromide [USAN:USP:INN:BAN]', 'Ultravist 300 In Plastic Container', ""n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-n-methylisophthalamide"", ""1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-((methoxyacetyl)amino)-N-methyl-"", 'Iopromidum (INN-Latin)', 'Iopromida (INN-Spanish)', 'IOPROMIDE (MART.)', 'IOPROMIDE [MART.]', 'IOPROMIDE (USP-RS)', 'IOPROMIDE [USP-RS]', ""1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((methoxyacetyl)amino)-N-methyl-2,4,6-triiodo-"", 'IOPROMIDE (EP IMPURITY)', 'IOPROMIDE [EP IMPURITY]', 'IOPROMIDE (EP MONOGRAPH)', 'IOPROMIDE [EP MONOGRAPH]', 'IOPROMIDE (USP MONOGRAPH)', 'IOPROMIDE [USP MONOGRAPH]', 'lopromid', 'Iopromide (USAN:USP:INN:BAN)', 'C18H24I3N3O8', 'Ultravist (TN)', 'NCGC00016923-01', 'Proscope (TN)', ""N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-((methoxyacetyl)amino)-N-methylisophthalamide"", 'CAS-73334-07-3', 'IOPROMIDE [INN]', 'IOPROMIDE [JAN]', 'IOPROMIDE [MI]', 'IOPROMIDE [USAN]', 'Prestwick0_000872', 'Prestwick1_000872', 'Prestwick2_000872', 'Prestwick3_000872', 'IOPROMIDE [VANDF]', 'IOPROMIDE [WHO-DD]', 'CHEMBL1725', 'Iopromide (JAN/USP/INN)', 'SCHEMBL24546', 'BSPBio_000943', 'MLS002154045', 'Iopromide, analytical standard', 'SPBio_002864', 'BPBio1_001039', 'IOPROMIDE [ORANGE BOOK]', 'SCHEMBL23673810', 'V08AB05', 'DGAIEPBNLOQYER-UHFFFAOYSA-N', 'HMS1570P05', 'HMS2097P05', 'HMS2233O23', 'HMS3370M05', 'HMS3714P05', 'BCP08449', 'HY-B1362', 'Tox21_110684', 'AC-535', 'MFCD00867924', 's3207', 'AKOS025402129', 'Tox21_110684_1', 'CCG-220872', 'DB09156', 'Iopromid 100 microg/mL in Acetonitrile', 'NCGC00179367-01', 'NCGC00179367-03', 'BS-17441', 'SMR001233368', 'AB00513942', 'CS-0013103', 'FT-0627283', 'NS00000230', 'D01893', 'EN300-19767813', 'SR-01000841262', 'Q4202805', 'SR-01000841262-2', 'Z2681890595', 'Iopromide, European Pharmacopoeia (EP) Reference Standard', 'Iopromide, United States Pharmacopeia (USP) Reference Standard', 'Iopromide for system suitability 1, European Pharmacopoeia (EP) Reference Standard', 'Iopromide for system suitability 2, European Pharmacopoeia (EP) Reference Standard', '1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-N1-methyl-', ""N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-N-methyl-5-{[(methyloxy)acetyl]amino}benzene-1,3-dicarboxamide"", 'N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzene-1-carboximidic acid', 'N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N1-methylbenzene-1,3-dicarboxamide', 'iopromide', 'Iopromide', '73334-07-3']"	790.869759	-0.8965299999999992	both	mcedrug	pluskal_fda_drugs_5005_M22_id
QZZUEBNBZAPZLX-QFIPXVFZSA-N	QZZUEBNBZAPZLX	CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1	CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1	Indacaterol	['Indacaterol', '312753-06-3', 'Onbrez', 'QAB-149', 'QAB149', 'Arcapta', 'QAB 149', 'Indacterol', 'UNII-8OR09251MQ', 'Indacaterol [USAN:INN:BAN]', '8OR09251MQ', '5-(2-(5,6-Diethylindan-2-ylamino)-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one', '5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one', 'CHEMBL1095777', 'CHEBI:68575', '753498-25-8', '312753-06-3 (free base)', '(R)-5-(2-(5,6-diethyl-2,3-dihydro-1H-inden-2-ylamino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one', '(R)-5-[2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one', '5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one', '5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one', 'Indacaterol [INN]', 'Indacaterol (USAN/INN)', '5-{(1R)-2-((5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one', 'INDACATEROL [MI]', 'INDACATEROL [USAN]', 'INDACATEROL [VANDF]', 'INDACATEROL [MART.]', 'SCHEMBL48098', 'INDACATEROL [WHO-DD]', 'GTPL7455', 'DTXSID90185198', 'QZZUEBNBZAPZLX-QFIPXVFZSA-N', 'HMS3886I14', 'BCP03766', 'EX-A6067', 'BDBM50318159', 'MFCD18782702', 's5654', 'AKOS024463516', 'BCP9000787', 'CCG-268560', 'CS-0744', 'DB05039', 'NCGC00386216-07', '5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-2(1H)-quinolinone Maleic Acid', 'AC-27668', 'AS-56318', 'HY-14299', 'BCP0726000140', 'NS00005616', 'D09318', 'AB01565805_02', 'A855441', 'A900064', 'EN300-20321622', 'Q425654', 'J-521526', '(R)-5-[2-(5,6-diethyl-indan-2-ylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one', '5-[(r)-2-(5,6-diethyl-indan-2-ylamino)-1-hydroxy-ethyl]-8-hydroxy-1h-quinolin-2-one', '8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-ylamino)-ethyl]-1H-quinolin-2-one', '5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one; QAB 149', 'Benzyl hydrogen (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate', 'Indacaterol', 'Indacaterol', '312753-06-3']	392.209993	2.884410000000001	both	mcedrug	pluskal_fda_drugs_5005_M22_id
ACWBQPMHZXGDFX-QFIPXVFZSA-N	ACWBQPMHZXGDFX	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C	valsartan	"['valsartan', '137862-53-4', 'Diovan', 'Tareg', 'CGP 48933', 'Provas', 'Exforge', 'CGP-48933', 'Prexxartan', 'Valzaar', 'Valtan', ""(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid"", 'N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine', 'UNII-80M03YXJ7I', 'MFCD00865840', 'NSC-758927', '80M03YXJ7I', 'CHEBI:9927', '(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid', 'L-Valsartan', 'HSDB 7519', ""L-Valine, N-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", 'CHEMBL1069', '137863-60-6', ""L-Valine, N-(1-oxopentyl)-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'DTXSID6023735', 'DAFIRO COMPONENT VALSARTAN', 'EZR-104', 'COPALIA COMPONENT VALSARTAN', 'EC 604-045-2', 'EXFORGE COMPONENT VALSARTAN', 'IMPRIDA COMPONENT VALSARTAN', 'Valsartan [USAN:USP:INN:BAN]', 'ENTRESTO COMPONENT VALSARTAN', 'VALTURNA COMPONENT VALSARTAN', 'DAFIRO-HCT COMPONENT VALSARTAN', 'DIOVAN HCT COMPONENT VALSARTAN', 'VALSARTAN COMPONENT OF COPALIA', 'VALSARTAN COMPONENT OF EXFORGE', 'BYVALSON COMPONENT OF VALSARTAN', 'COPALIA-HCT COMPONENT VALSARTAN', 'EXFORGE HCT COMPONENT VALSARTAN', 'IMPRIDA-HCT COMPONENT VALSARTAN', ""N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine"", 'VALSARTAN COMPONENT OF BYVALSON', 'VALSARTAN COMPONENT OF ENTRESTO', 'VALSARTAN COMPONENT OF IMMPRIDA', 'VALSARTAN COMPONENT OF VALTURNA', 'NSC 758927', 'VALSARTAN COMPONENT OF DAFIRO-HCT', 'VALSARTAN COMPONENT OF DIOVAN HCT', 'Kalpress', 'VALSARTAN COMPONENT OF COPALIA-HCT', 'VALSARTAN COMPONENT OF EXFORGE HCT', 'VALSARTAN COMPONENT OF IMPRIDA-HCT', 'Miten', 'Nisis', 'Vals', ""(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine"", 'VALSARTAN (MART.)', 'VALSARTAN [MART.]', 'VALSARTAN (USP-RS)', 'VALSARTAN [USP-RS]', ""(s)-2-(n-((2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)-3-methylbutanoic acid"", 'VALSARTAN (EP IMPURITY)', 'VALSARTAN [EP IMPURITY]', 'VALSARTAN (EP MONOGRAPH)', 'VALSARTAN [EP MONOGRAPH]', 'VALSARTAN (USP MONOGRAPH)', 'VALSARTAN [USP MONOGRAPH]', 'Valsartan (USAN:USP:INN:BAN)', 'N-[p-(o-1H-Tetrazol-5-ylphenyl)benzyl]-N-valeryl-L-valine', 'C24H29N5O3', '[3H]valsartan', ""N-(1-OXOPENTYL)-N-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-L-VALINE"", ""N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine"", '(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid', '(2S)-3-Methyl-2-(pentanoyl-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)amino)butanoic acid', 'SMR000466318', 'Diovan (TN)', 'DTXCID603735', 'valsartanum', 'Valpression', 'Valsartana', 'Varexan', ""(S)-N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)-methyl)-valine"", ""L-Valine, N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", ""N-pentanoyl-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-L-valine"", ""N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)valine"", 'Valsartan,(S)', 'Valsartan- Bio-X', 'U35', 'valsartan (Diovan)', 'Spectrum_001796', 'VALSARTAN [INN]', 'VALSARTAN [JAN]', 'VALSARTAN [MI]', 'VALSARTAN [HSDB]', 'VALSARTAN [USAN]', 'N-(1-Oxopentyl)-N-', 'Spectrum2_001120', 'Spectrum3_001831', 'Spectrum4_000749', 'Spectrum5_001582', 'VALSARTAN [VANDF]', 'SCHEMBL2542', 'VALSARTAN [WHO-DD]', 'BSPBio_003501', 'GTPL593', 'KBioGR_001078', 'KBioSS_002289', 'VALSARTAN [EMA EPAR]', 'MLS000759423', 'MLS001424088', 'BIDD:GT0345', 'SPECTRUM1505209', 'SPBio_001260', 'Valsartan (JP17/USP/INN)', 'GTPL3937', 'VALSARTAN [ORANGE BOOK]', 'Valsartan, >=98% (HPLC)', 'KBio2_002287', 'KBio2_004855', 'KBio2_007423', 'KBio3_003006', 'C09CA03', 'VAL-489', 'ACWBQPMHZXGDFX-QFIPXVFZSA-N', 'HMS1922L21', 'HMS2051L12', 'HMS2093K22', 'HMS2232F05', 'HMS3651E04', 'HMS3715P12', 'Pharmakon1600-01505209', ""(2R)-3-Methyl-2-[pentanoyl[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]amino]butanoic Acid (Valsartan (R)-Enantiomer)"", 'BCP05184', 'AGSAV301 COMPONENT VALSARTAN', 'BDBM50049186', 'HB3381', 'NSC758927', 's1894', 'AKOS015914315', 'AKOS015994698', 'AC-4543', 'AM90287', 'CCG-101028', 'CCG-221275', 'CS-1967', 'DB00177', 'DS-1248', 'KS-1194', 'NC00278', ""N-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-N-pentanoyl-L-valine"", 'NCGC00178027-08', 'NCGC00178027-11', 'BV164506', 'HY-18204', 'SBI-0206738.P001', 'SW197658-2', 'V0112', 'D00400', 'AB00639940-06', 'AB00639940-08', 'AB00639940_09', 'AB00639940_11', 'EN300-6482022', 'Q155472', 'SR-05000001928', 'J-007068', 'SR-05000001928-1', 'BRD-K45158365-001-02-3', 'BRD-K45158365-001-05-6', '(S)-N-(1-carboxy-2-methylprop-1-yl)-N-pentanoyl-N-', 'Z1379303659', 'Valsartan, European Pharmacopoeia (EP) Reference Standard', ""N-Valeryl-N-[2'-(5-tetrazolyl)biphenyl-4-ylmethyl]-L-valine"", 'Valsartan, United States Pharmacopeia (USP) Reference Standard', ""N-Valeryl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-L-valine"", 'Valsartan, Pharmaceutical Secondary Standard; Certified Reference Material', ""(5)-2-{N-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]pentanamido}-3-methylbutanoic acid"", ""(S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-yl]-amino}-butyric acid"", ""L-Valine,N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]methyl]-(9ci)"", ""N-(1-oxopentyl)-N-[[2'-(1h-tetrazol-5-yl) [1,1'-bi-phenyl]-4-yl]methyl]-l-valine"", ""N-(1-Oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-(L)-valine"", ""N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-L-valine"", 'Valsartan for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Valsartan for system suitability, European Pharmacopoeia (EP) Reference Standard', ""(2S)-3-Methyl-2-(N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)butanoic  acid"", ""(2S)-3-methyl-2-(N-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoic acid"", '(2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid', ""(2S)-3-Methyl-2-{N-pentanoyl-N'-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butanoic acid"", ""(2S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoicacid"", ""(S)-2-(N-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid"", ""(S)-3-methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)biphenyl-4-yl]methyl}pentanamido)butanoic acid"", '(s)-3-methyl-2-[N-({4-[2-(2h-1,2,3,4-tetrazol-5-yl) phenyl]phenyl}methyl)pentanamido]butanoic acid', '(S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid', ""(s)-3-methyl-2-{pentanoyl-[-2'-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-3-Methyl-2-{pentanoyl-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", ""(S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'(1H-tetrazol-5-yl)biphenyl-4-yl-methyl]amine"", ""(S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amine"", ""(S)-N-(1-Carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-amine"", ""2-{[2''-(2,3-Dihydro-1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-pentanoyl-amino}-3-methyl-butyric acid"", ""3-Methyl-2-{((S)-pentanoyl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid"", 'valsartan', 'Valsartan', '137862-53-4']"	435.22704	3.346950000000001	both	mcedrug	pluskal_fda_drugs_5005_M22_id
BFDBKMOZYNOTPK-UHFFFAOYSA-N	BFDBKMOZYNOTPK	CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1	Vonoprazan	['Vonoprazan', '881681-00-1', 'TAK-438 free base', 'Vonoprazan [INN]', 'Vonoprazan free base', 'TAK-438 (free base)', 'UNII-1R5L3J156G', 'Vonoprazan [USAN]', '1R5L3J156G', '1-(5-(2-Fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine', '881681-00-1 (free base)', '1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine', 'DTXSID20236869', '1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine', '1H-pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-', '1-[5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1h-pyrrol-3-yl]-n-methylmethanamine', '1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine', 'vonoprazanum', 'Voquezna&reg', 'VONOPRAZAN [MI]', 'Vonoprazan (USAN/INN)', 'Vonoprazan [USAN:INN]', 'VONOPRAZAN [WHO-DD]', 'SCHEMBL194487', 'CHEMBL2079130', 'GTPL11549', 'A02BC08', 'DTXCID00159360', 'Vonoprazan; TAK-438 free base', 'CHEBI:136048', 'BDBM394392', 'GLXC-25655', 'BCP13240', 'EX-A4002', 'WHO 9535', 'US10308605, Example 166', 'AKOS030632802', 'CS-5555', 'DB11739', 'SB16719', 'compound 13e [PMID: 22512618]', 'NCGC00386236-02', 'NCGC00386236-05', 'TAK-438;TAK 438;TAK438', 'AC-36443', 'DS-19419', 'HY-100007', 'NS00072113', 'D11784', 'G60973', 'EN300-7360476', 'Q27887191', '(5-(2-FLUOROPHENYL)-1-(PYRIDIN-3-YLSULFONYL)-1H-PYRROL-3-YL)-N-METHYLMETHANAMINE', '{[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine', '5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine', 'HKT', 'Vonoprazan', 'Vonoprazan', '881681-00-1']	345.094726	2.10286	positive	mcedrug	pluskal_fda_drugs_5005_M22_id
YQNWZWMKLDQSAC-UHFFFAOYSA-N	YQNWZWMKLDQSAC	Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1	Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1	VORTIOXETINE	['VORTIOXETINE', '508233-74-7', '1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine', 'Lu AA21004', '1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine', 'Vortioxetine free base', 'vortioxetina', 'vortioxetinum', 'UNII-3O2K1S3WQV', '3O2K1S3WQV', 'LuAA21004', 'Lu-AA21004', 'Vortioxetine [USAN]', '1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine', 'CHEBI:76016', 'Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-', 'Vortioxetine (Lu AA21004)', 'HSDB 8250', '508233-74-7 (free base)', 'Piperazine, 1-(2-((2,4-dimethylphenyl)thio)phenyl)-', 'Vortioxetine (USAN)', 'Brintellix (TN)', '1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine', '1-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine', '1-[2-(2,4-dimethyl-phenylsulfanyl)-phenyl]-piperazine', 'CHEMBL2204360', 'Lu AA 21004', '1-(2-((2,4-Dimethylphenyl)sulfanyl)phenyl}piperazine', 'Vortioxetine [USAN:INN]', 'Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine; Lu AA 21004; Vortioxetine', 'PS37 - Vortioxetine', 'VORTIOXETINE [MI]', 'VORTIOXETINE [INN]', 'VORTIOXETINE [VANDF]', 'Vortioxetine, Lu AA21004', 'SCHEMBL236115', 'VORTIOXETINE [WHO-DD]', 'GTPL7351', 'CHEMBL2104993', 'DTXSID80965062', 'N06AX26', 'YQNWZWMKLDQSAC-UHFFFAOYSA-N', 'HMS3886M08', 'AMY38899', 'BCP05996', 'BDBM50400902', 's5506', 'AKOS016008748', 'CCG-229998', 'CS-1471', 'DB09068', 'GG-0052', 'SB16506', 'compound 5m [PMID: 21486038]', 'NCGC00386237-08', 'AC-27648', 'HY-15414', 'NS00068019', 'D10184', 'EN300-746942', 'A853366', 'AR-270/43507985', 'Q3563148', '1-[2-(2,4-Dimethylphenylsulfanyl)-phenyl]piperazine', 'Lu AA 21004 pound>>LuAA21004 pound>> Lu-AA21004 pound>> Lu AA21004 pound>> AA21004', 'VTX', 'Vortioxetine (hydrobromide)', '960203-27-4', 'VORTIOXETINE', 'Vortioxetine (hydrobromide)', '960203-27-4']	298.15037	3.158190000000001	positive	mcedrug	pluskal_fda_drugs_5005_M22_id
UZWDCWONPYILKI-UHFFFAOYSA-N	UZWDCWONPYILKI	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cc2)CC1	CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cc2)CC1	Abemaciclib	['Abemaciclib', '1231929-97-7', 'LY2835219', 'Verzenio', 'LY2835219 free base', 'LY-2835219', 'UNII-60UAB198HK', 'Verzenios', 'N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine', '60UAB198HK', 'LY 2835219', 'HY-16297A', 'CS-1230', 'N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine', 'Abemaciclib (ly2835219)', 'LY2835219 free base (Abemaciclib)', '2-Pyrimidinamine, N-(5-((4-ethyl-1-piperazinyl)methyl)-2-pyridinyl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)', 'LY 2835210', '5-(4-ethylpiperazin-1-ylmethyl)pyridin-2-yl)-(5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzimidazol-5-yl)pyrimidin-2-yl)amine', '5-(4-ethylpiperazin-1-ylmethyl)pyridin-2-yl)-(5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzoimidazol-5-yl)pyrimidin-2-yl)amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-1,3-benzodiazol-5-yl)pyrimidin-2-amine', '2-Pyrimidinamine, N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-', 'N-{5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine', 'LY2835219 (free base)', 'Abemaciclib [USAN:INN]', 'abemaciclibum', 'rimidin-2-amine', 'C27H32F2N8', 'Verzenio (TN)', '6ZV', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine', 'CDK4/6 dual inhibitor', 'LY2835210', 'ABEMACICLIB [MI]', 'ABEMACICLIB [INN]', 'ABEMACICLIB [JAN]', 'Abemaciclib (JAN/USAN)', 'ABEMACICLIB [USAN]', 'ABEMACICLIB [WHO-DD]', 'GTPL7382', 'SCHEMBL2487229', 'CHEMBL3301610', 'ABEMACICLIB [ORANGE BOOK]', 'DTXSID20673119', 'EX-A521', 'L01XE50', 'LY 2835219 (free base)', 'UZWDCWONPYILKI-UHFFFAOYSA-N', 'HMS3673I05', 'BCP13079', 'EX-A1588', 'BDBM50110183', 'MFCD22665744', 'NSC768073', 'NSC783671', 's5716', '1231929-97-7, Verzenio,', 'AKOS025404907', 'CCG-269750', 'DB12001', 'NSC-768073', 'NSC-783671', 'SB16476', 'NCGC00351599-02', 'NCGC00351599-06', 'AC-30666', 'AS-10230', 'LY2835219 Ms salt, Abemaciclib Ms salt', 'NS00072970', 'D10688', 'EN300-7406007', 'J-690083', 'Q23901483', '[5-(4-ethyl-piperazin-1-ylmethyl)-pyridin-2-yl]-[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine', 'N-(5-((4-Ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl)pyrimidin-2-amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl]pyrimidin-2-amine', 'N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py', 'Abemaciclib', 'Abemaciclib', '1231929-97-7']	506.271799	3.2578400000000016	positive	mcedrug	pluskal_fda_drugs_5005_N3_id
XYDNMOZJKOGZLS-NSHDSACASA-N	XYDNMOZJKOGZLS	CC(c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21	C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21	Savolitinib	['Savolitinib', 'Volitinib', '1313725-88-0', 'AZD-6094', 'HMPL-504', 'AZD6094', 'Savolitinib [INN]', 'HMPL504', 'Volitinib(Savolitinib)', '(S)-1-(1-(imidazo[1,2-a]pyridin-6-yl)ethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazine', 'CHEMBL3334567', '2A2DA6857R', '1H-1,2,3-Triazolo(4,5-b)pyrazine, 1-((1S)-1-imidazo(1,2-a)pyridin-6-ylethyl)-6-(1-methyl-1H-pyrazol-4-yl)-', '3-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine', '4-{1-[(1S)-1-{imidazo[1,2-a]pyridin-6-yl}ethyl]-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl}-1-methyl-1H-pyrazole', 'Orpathys', 'UNII-2A2DA6857R', 'AZD-6094Volitinib', 'Volitinib dihydrochloride', 'AZD6094 dihydrochloride', 'Savolitinib (USAN/INN)', 'Savolitinib [USAN:INN]', 'Savolitinib dihydrochloride', 'SAVOLITINIB [USAN]', 'HMPL-504 dihydrochloride', 'SAVOLITINIB [WHO-DD]', 'GTPL9918', 'HMPL 504', 'SCHEMBL12489208', 'EX-A845', 'DTXSID801111016', 'AZD 6094', 'C17H15N9', 'AZD6094, HMPL-504', 'BDBM50023342', 'MFCD28359096', 'NSC782121', 'NSC800966', 's7674', 'AKOS030526403', 'Savolitinib(AZD6094, HMPL-504)', 'CCG-267976', 'DB12048', 'NSC-782121', 'NSC-800966', 'compound 28 [PMID: 25148209]', 'NCGC00475727-01', 'AC-35267', 'AS-35250', 'BV160378', 'HY-15959', 'NS00073442', 'Savolitinib;Volitinib;HMPL-504;AZD-6094', 'D11139', 'EN300-7482485', 'J-690125', 'Q27254463', 'Z3041529961', '(3E)-5-Chloro-3-[(5-{3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl}-2-furyl)methylene]-1,3-dihydro-2H-indol-2-one hydrochloride', '(S)-1-(1-(imidazo[1,2-a]pyridin-6-yl)ethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazine dihydrochloride', '1-((S)-1-(IMIDAZO(1,2-A)PYRIDIN-6-YL)ETHYL)-6-(1-METHYL-1H-PYRAZOL-4-YL)-1H-(1,2,3)-TRIAZOLO(4,5-B)PYRAZINE', 'Savolitinib', 'Savolitinib', '1313725-88-0']	345.145041	0.8014400000000002	both	mcedrug	pluskal_fda_drugs_5005_N3_id
JICJBGPOMZQUBB-UHFFFAOYSA-N	JICJBGPOMZQUBB	CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O	CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O	Tianeptine	['Tianeptine', '66981-73-5', '72797-41-2', 'Stablon', 'Tianeptine [INN]', '7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid', '(+)-Tianeptine', '(-)-Tianeptine', 'Tianeptine (INN)', 'Tianeptine, (+)-', 'Tianeptine, (-)-', 'AKU7QFL9ZT', 'TPI-1062', 'Stablon (TN)', 'JNJ-39823277', '0T493YFU8O', 'S-1574', 'XV6773012I', '7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid', 'Tianeptina', 'Tianeptine Acid', 'S-16190', 'S-16191', '191172-75-5', '(S)-tianeptine', '169293-31-6', '7-((3-Chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoic acid', '7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid', '7-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid', 'Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, (+)-', 'Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, (-)-', 'Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, S,S-dioxide, (+)-', 'Tianeptina [INN-Spanish]', 'UNII-0T493YFU8O', 'Tianeptineacid', 'Gas station heroin', 'EINECS 276-851-9', 'TIANEPTINE [MI]', 'UNII-AKU7QFL9ZT', 'TIANEPTINE [WHO-DD]', 'SCHEMBL49293', '(1)-7-((3-Chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)heptanoic acid S,S-dioxide', 'MLS006010111', 'GTPL7558', 'TIANEPTINE [NFLIS-DRUG]', 'CHEMBL1289110', 'DTXSID7048295', 'UNII-XV6773012I', 'CHEBI:91749', 'CHEBI:190006', 'CHEBI:190008', 'JICJBGPOMZQUBB-UHFFFAOYSA-N', 'HMS3886A13', 'BCP10101', 'EX-A2724', 'MFCD00865376', 's5087', 'ZB1716', 'AKOS015900590', 'AC-2091', 'CCG-269088', 'CS-0433', 'DB09289', 'KS-5099', '(3-chloro-6-methyl-5,5-dioxo-6,11-dihydrodibenzo(c,f)(1,2)thiazepin-11-yl)-7-aminoheptanoic acid', 'HY-90003', 'SMR004701247', 'NS00008095', 'C76315', 'D02575', 'A835601', 'A914696', 'Q424260', 'Q-100759', 'BRD-A53077924-236-01-4', '7-((3-Chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)heptanoic acid S,S-dioxide', '7-[(3-chloro-6-methyl-5,5-dioxo-6,11-dihydro-5H-5lambda(6)-dibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid', '7-[(6-chloro-10-methyl-9,9-dioxo-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)amino]heptanoic acid', '7-[[3-chloranyl-6-methyl-5,5-bis(oxidanylidene)-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid', '7-{[(11S)-3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl]amino}heptanoic acid', 'Tianeptine sodium', 'Tianeptine sodium salt', '30123-17-2', 'Coaxil', 'Tatinol', 'Tianeptine (sodium salt)', '169293-32-7', '(+)-Tianeptine Monosodium Salt', 'Tianeptine sodium salt hydrate', 'Tianeptine sodium, (+)-', 'DTXSID4046737', '30123-17-2 (sodium)', 'YG0E19592I', 'sodium;7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate', '7LI031265R', 'NCGC00167725-01', 'sodium 7-((3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoate', 'sodium 7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoate S,S-dioxide', 'CHEMBL2361572', 'Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, monosodium salt, (+)-', 'Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, S,S-dioxide, monosodium salt, (+)-', 'Sodium 7-((3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)heptanoate S,S-dioxide', 'C21H24ClN2NaO4S', 'UNII-YG0E19592I', 'Tianeptine Na', '54317-11-2', '(-)-Tianeptine Monosodium Salt', 'Coaxil sodium salt', 'Sodium 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoate', 'EINECS 250-059-3', 'EINECS 259-091-2', 'Tianeptine sodium- Bio-X', 'AMY393', 'SCHEMBL2433840', 'DTXCID2026737', 'UNII-7LI031265R', 'TIANEPTINE SODIUM [MART.]', 'ZLBSUOGMZDXYKE-UHFFFAOYSA-M', 'HMS3268B13', 'HMS3412P12', 'HMS3651G11', 'HMS3676P12', 'HMS3884O15', 'ROJ48D5596', 'TIANEPTINE SODIUM, (-)-', 'TIANEPTINE SODIUM [WHO-DD]', 'BCP10100', 'TIANEPTINE SODIUM SALT [MI]', 'Tox21_112580', '(E)-N-(3-Chlorobenzylidene)aniline', 'AC-930', 'HB1704', 'HY-90003A', 's1436', 'AKOS015900612', 'CCG-269325', 'CS-0434', 'KS-1218', 'TIANEPTINE SODIUM [EP MONOGRAPH]', 'BT164468', 'Sodium (1)-7-((3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)heptanoate S,S-dioxide', 'CAS-30123-17-2', 'SW219882-1', 'T3131', 'D08589', 'A820215', 'Q-100384', '7-[(3-Chloro-6,11-dihydro-6-methyl- 5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino] heptanoic acid sodium salt', '7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid sodium salt', '7-[(3-Chloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine-11-yl)amino]heptanoic acid S,S dioxide sodium salt hydrate', '7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate; sodium', '7-[[3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl]amino]heptanoic Acid S,S-Dioxide Sodium Salt', 'HEPTANOIC ACID, 7-((3-CHLORO-6,11-DIHYDRO-6-METHYL-5,5-DIOXIDODIBENZO(C,F)(1,2)THIAZEPIN-11-YL)AMINO)-, MONOSODIUM SALT, (-)-', 'HEPTANOIC ACID, 7-((3-CHLORO-6,11-DIHYDRO-6-METHYL-5,5-DIOXIDODIBENZO(C,F)(1,2)THIAZEPIN-11-YL)AMINO)-, SODIUM SALT (1:1)', 'SODIUM 7-(((11 RS)-3-CHLORO-6-METHYL-6,11-DIHYDRODIBENZO(C,F)(1,2)THIAZEPIN-11-YL)AMINO)HEPTANOATE S,S-DIOXIDE', 'Tianeptine', 'Tianeptine (sodium salt)', '30123-17-2']	436.122356	3.594560000000002	both	mcedrug	pluskal_fda_drugs_5005_N3_id
TYMRLRRVMHJFTF-UHFFFAOYSA-N	TYMRLRRVMHJFTF	NCc1ccc(S(N)(=O)=O)cc1	NCc1ccc(S(N)(=O)=O)cc1	mafenide	['mafenide', '138-39-6', '4-(Aminomethyl)benzenesulfonamide', '4-Aminomethylbenzenesulfonamide', 'Ambamide', 'Sulfamylon', 'Emilene', 'Homonal', 'Homosul', 'Benzamsulfonamide', 'Homosulfanilamide', 'Malfamin', 'Maphenid', 'Maphenide', 'Benzenesulfonamide, 4-(aminomethyl)-', 'Marprontil', 'Mesudrin', 'Neofamid', 'Paramenyl', 'Septicid', 'Mesudin', '4-Homosulfanilamide', 'Homosulfaminum', '4-(aminomethyl)benzene-1-sulfonamide', 'Bensulfamide', 'Mafenida', 'Mafenidum', 'p-(Aminomethyl)benzenesulfonamide', '4-sulfamoylbenzylamine', 'NSC-34632', 'Maphenidum', 'alpha-Amino-p-toluenesulfonamide', 'Mafenidum [INN-Latin]', 'Mafenida [INN-Spanish]', '4-Homosufanilamide', 'EINECS 205-326-9', '4-(aminosulfonyl)benzylamine', 'NSC 34632', 'UNII-58447S8P4L', 'D06BA03', '.alpha.-Amino-p-toluenesulfonamide', 'p-Toluenesulfonamide, alpha-amino-', 'CHEMBL419', '58447S8P4L', 'p-Aminomethylbenzenesulfonamide', 'CHEBI:6633', 'DTXSID6047860', 'NSC34632', 'p-Toluenesulfonamide, .alpha.-amino-', 'Mafenidum (INN-Latin)', 'Mafenida (INN-Spanish)', 'MAFENIDE (MART.)', 'MAFENIDE [MART.]', 'Mafenide [USAN:INN:BAN]', 'NCGC00016403-01', 'CAS-138-37-4', '6LH', 'Masudin (Salt/Mix)', 'Marfanil (Salt/Mix)', 'Spectrum_000885', 'MAFENIDE [USAN]', 'Mafenide (USAN/INN)', 'MAFENIDE [INN]', 'MAFENIDE [MI]', '4-sulfamoyl-benzyl-amine', 'MAFENIDE [VANDF]', 'Prestwick0_000166', 'Prestwick1_000166', 'Prestwick2_000166', 'Prestwick3_000166', 'Spectrum2_000095', 'Spectrum3_000482', 'Spectrum4_000034', 'Spectrum5_000916', 'Homosulfamine (Salt/Mix)', 'MAFENIDE [WHO-DD]', 'Oprea1_593766', 'Oprea1_661906', 'SCHEMBL41628', 'BSPBio_000031', 'BSPBio_001943', 'KBioGR_000467', 'KBioSS_001365', 'BIDD:GT0346', 'DivK1c_000363', 'SPBio_000050', 'SPBio_001952', 'aromatic sulfonamide compound 6', 'BPBio1_000035', '4-Aminomethyl-benzenesulfonamide', '4-aminomethyl-benzenesulphonamide', 'DTXCID2027836', 'BDBM10860', 'GTPL12697', 'KBio1_000363', 'KBio2_001365', 'KBio2_003933', 'KBio2_006501', 'KBio3_001443', 'NINDS_000363', 'BCPP000172', 'HY-B0614', 'aromatic/heteroaromatic sulfonamide 5', 'MFCD00072084', 'TQ0026', 'AKOS001074998', 'BCP9000891', 'DB06795', 'GS-4341', 'SDCCGMLS-0003097.P003', 'IDI1_000363', 'NCGC00016403-02', 'NCGC00016403-03', 'NCGC00016403-04', 'NCGC00016403-11', 'BCP0726000212', 'SBI-0051431.P003', '4-(AMINOMETHYL)-1-BENZENESULFONAMIDE', 'AB00053492', 'AM20050422', 'FT-0682668', 'NS00007705', 'EN300-35248', 'C07106', 'D02351', 'AB00053492_18', 'A886248', 'Q3843044', 'alpha-aminotoluene-4-sulphonamide; maphenide;Mafenide', 'MAFENIDE ACETATE', '13009-99-9', '4-(AMINOMETHYL)BENZENESULFONAMIDE ACETATE', 'Mafenamide acetate', 'Sulfamilon', 'Winthrocine', 'Mafenide (Acetate)', 'Benzenesulfonamide, 4-(aminomethyl)-, monoacetate', 'UNII-RQ6LP6Z0WY', 'RQ6LP6Z0WY', 'alpha-Amino-p-toluenesulfonamide monoacetate', 'EINECS 235-855-0', '4-(Aminomethyl)benzenesulfonamide monoacetate', 'acetic acid;4-(aminomethyl)benzenesulfonamide', 'Mafatate', 'MFCD00072089', 'Benzenesulfonamide, 4-(aminomethyl)-, acetate (1:1)', 'Mafenide acetate [USP:JAN]', 'DTXSID00156334', 'Maphenide acetate', '4-(aminomethyl)benzene-1-sulfonamide; acetic acid', 'Mafenide acetate (USP:JAN)', 'MAFENIDE ACETATE (MART.)', 'MAFENIDE ACETATE [MART.]', 'MAFENIDE ACETATE (USP-RS)', 'MAFENIDE ACETATE [USP-RS]', 'MAFENIDE ACETATE (USP MONOGRAPH)', 'MAFENIDE ACETATE [USP MONOGRAPH]', 'alpha-Aminotoluene-4-sulphonamide monoacetate', 'Sulfamylon (TN)', 'Mafenide acetate salt', 'p-Toluenesulfonamide, alpha-amino-, monoacetate', 'SCHEMBL41627', 'Mafenide acetate (JAN/USP)', 'MLS000069581', 'MAFENIDE ACETATE [MI]', 'MAFENIDE ACETATE [JAN]', 'CHEMBL1201161', 'DTXCID0078825', 'MAFENIDE ACETATE [VANDF]', 'CHEBI:31792', 'HY-B0614A', 'MAFENIDE ACETATE [WHO-DD]', 'UILOTUUZKGTYFQ-UHFFFAOYSA-N', 'HMS2231M06', 'HMS3259N08', 'HMS3370M14', 'BCP28537', 's3647', 'MAFENIDE ACETATE [GREEN BOOK]', 'AKOS000121908', 'MAFENIDE ACETATE [ORANGE BOOK]', 'CCG-266920', 'DS-2178', 'NC00709', '4-(Aminomethyl)Benzenesulfonimideacetate', 'AC-22835', 'SMR000058778', 'SY107388', '4-(Aminomethyl)benzenesulfonamide (acetate)', '4-Aminomethylbenzenesulfonamide acetate salt', 'AM20050421', 'FT-0630395', 'NS00085140', 'EN300-30046', 'D01166', 'A806018', 'W-108356', '.ALPHA.-AMINO-P-TOLUENESULFONAMIDE MONOACETATE', 'Q27288250', 'Z1741980223', 'Mafenide Acetate; 4-(aminomethyl)-benzenesulfoamide monoacetate', 'Mafenide acetate, United States Pharmacopeia (USP) Reference Standard', 'mafenide', 'Mafenide (Acetate)', '13009-99-9']	186.046299	-0.37002	positive	mcedrug	pluskal_fda_drugs_5005_N3_id
YQNWZWMKLDQSAC-UHFFFAOYSA-N	YQNWZWMKLDQSAC	Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1	Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1	VORTIOXETINE	['VORTIOXETINE', '508233-74-7', '1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine', 'Lu AA21004', '1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine', 'Vortioxetine free base', 'vortioxetina', 'vortioxetinum', 'UNII-3O2K1S3WQV', '3O2K1S3WQV', 'LuAA21004', 'Lu-AA21004', 'Vortioxetine [USAN]', '1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine', 'CHEBI:76016', 'Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-', 'Vortioxetine (Lu AA21004)', 'HSDB 8250', '508233-74-7 (free base)', 'Piperazine, 1-(2-((2,4-dimethylphenyl)thio)phenyl)-', 'Vortioxetine (USAN)', 'Brintellix (TN)', '1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine', '1-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine', '1-[2-(2,4-dimethyl-phenylsulfanyl)-phenyl]-piperazine', 'CHEMBL2204360', 'Lu AA 21004', '1-(2-((2,4-Dimethylphenyl)sulfanyl)phenyl}piperazine', 'Vortioxetine [USAN:INN]', 'Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine; Lu AA 21004; Vortioxetine', 'PS37 - Vortioxetine', 'VORTIOXETINE [MI]', 'VORTIOXETINE [INN]', 'VORTIOXETINE [VANDF]', 'Vortioxetine, Lu AA21004', 'SCHEMBL236115', 'VORTIOXETINE [WHO-DD]', 'GTPL7351', 'CHEMBL2104993', 'DTXSID80965062', 'N06AX26', 'YQNWZWMKLDQSAC-UHFFFAOYSA-N', 'HMS3886M08', 'AMY38899', 'BCP05996', 'BDBM50400902', 's5506', 'AKOS016008748', 'CCG-229998', 'CS-1471', 'DB09068', 'GG-0052', 'SB16506', 'compound 5m [PMID: 21486038]', 'NCGC00386237-08', 'AC-27648', 'HY-15414', 'NS00068019', 'D10184', 'EN300-746942', 'A853366', 'AR-270/43507985', 'Q3563148', '1-[2-(2,4-Dimethylphenylsulfanyl)-phenyl]piperazine', 'Lu AA 21004 pound>>LuAA21004 pound>> Lu-AA21004 pound>> Lu AA21004 pound>> AA21004', 'VTX', 'VORTIOXETINE', 'Vortioxetine', '508233-74-7']	298.15037	3.158190000000001	positive	mcedrug	pluskal_fda_drugs_5005_N3_id
VXYZBLXGCYNIHP-UHFFFAOYSA-N	VXYZBLXGCYNIHP	CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	Arterolane	"['Arterolane', '664338-39-0', 'Arterolane [INN]', 'OZ277', 'OZ 277', 'RBx11160', 'OZ-277', 'RBX-11160', '3N1TN351VB', 'RBx 11160', 'OZ 277;RBx 11160', ""N-(2-amino-2-methylpropyl)-2-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl}acetamide"", 'arterolano', 'arterolanum', 'UNII-3N1TN351VB', 'OZ277 cpd', 'ARTEROLANE [WHO-DD]', 'CHEMBL221773', 'CHEMBL404431', 'CHEMBL578577', 'CHEMBL580910', 'SCHEMBL4547841', 'CHEMBL1197433', 'SCHEMBL10307589', 'SCHEMBL11379522', 'SCHEMBL12612733', 'SCHEMBL13951812', 'DTXSID50985095', 'CHEBI:136054', 'VXYZBLXGCYNIHP-BBMJWGJISA-N', 'VXYZBLXGCYNIHP-CAGINOIPSA-N', 'AKOS040741167', 'AT25294', 'NCGC00274173-01', 'HY-10852', 'MS-26573', 'CS-0002648', ""DISPIRO(CYCLOHEXANE-1,3'-(1,2,4)TRIOXOLANE-5',2''-TRICYCLO(3.3.1.13,7)DECANE)-4-ACETAMIDE, N-(2-AMINO-2-METHYLPROPYL)-, CIS-"", ""N-(2-AMINO-2-METHYLPROPYL)-2-((1R,3R,4''S,5R,5'S,7R)-DISPIRO[ADAMANTANE-2,3'-[1,2,4]TRIOXOLANE-5',1''-CYCLOHEXAN]-4''-YL)ACETAMIDE"", ""N-(2-amino-2-methylpropyl)-2-[(1s,4s)-dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decan]-4-yl]acetamide"", 'Arterolane', 'Arterolane', '664338-39-0']"	392.267508	3.247300000000001	positive	mcedrug	pluskal_fda_drugs_5005_N3_id
QJJXYPPXXYFBGM-LFZNUXCKSA-N	QJJXYPPXXYFBGM	C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC	C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	tacrolimus	['tacrolimus', 'Fujimycin', '104987-11-3', 'Prograf', 'Tsukubaenolide', 'Protopic', 'Tacrolimus anhydrous', 'FK506', 'Advagraf', 'Modigraf', 'Anhydrous Tacrolimus', 'Prograft', 'Fk-506', 'Protopy', 'tacrolimus (fk506)', 'LCP-Tacro', 'FK 506', 'Avagraf', 'Envarsus', 'FR-900506', 'Astagraf XL', 'Envarsus XR', 'Tacrolimus, anhydrous', 'Tacrolimus (anhydrous)', 'Hecoria', '(-)-FK 506', '8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN', 'Tacrolimus (INN)', 'UNII-Y5L2157C4J', 'PROGRAPH', 'TACRO', 'CCRIS 7124', 'DTXSID5046354', 'FR900506', 'CHEBI:61049', 'HSDB 8195', 'Y5L2157C4J', 'FK-506 (Tacrolimus)', 'Prograf (TN)', 'Tacrolimus [USAN]', 'NSC-758659', 'L 679934', 'CHEMBL269732', 'DTXCID3026354', 'K506', 'NCGC00163470-03', 'TACROLIMUS [INN]', 'TACROLIMUS (MART.)', 'TACROLIMUS [MART.]', 'UNII-WM0HAQ4WNM', 'Graceptor', 'TACROLIMUS (USP-RS)', 'CHEBI:61057', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)tetrone', 'TACROLIMUS (USP MONOGRAPH)', 'MFCD11045918', '8-DEETHYL-8-(BUT-3-ENYL)-ASCOMYCIN', 'NSC 758659', 'SR-05000001879', 'Tacrolimus [USAN:INN]', 'TACROLIMUS MONOHYDRATE (EP MONOGRAPH)', 'tacrolimusum', 'Talymus', 'MFCD00869853', 'NSC717865', 'ENVARSUS-XR', 'TACROLIMUS [MI]', 'SCHEMBL3088', 'TACROLIMUS [WHO-DD]', 'BSPBio_001279', 'CHEMBL66247', 'L-679934', 'GTPL6784', 'Tacrolimus in whole human blood', 'CHEBI:93221', 'HMS503O21', 'C44H69NO12.H2O', 'D11AH01', 'L04AD02', 'QJJXYPPXXYFBGM-LFZNUXCKSA-N', 'HMS1792O21', 'HMS1990O21', 'HMS2093M19', 'HMS3403O21', 'Pharmakon1600-01503968', 'EX-A1677', 'Tox21_112056', 'BDBM50030448', 'BDBM50079777', 'HB0289', 'LMPK04000003', 'NSC758659', 's5003', 'AKOS005145901', 'AC-1182', 'AM81227', 'CCG-270494', 'CS-1507', 'DB00864', 'IDI1_001040', 'NCGC00163470-01', 'NCGC00163470-02', 'NCGC00163470-04', 'NCGC00163470-05', 'NCGC00163470-06', 'NCGC00163470-07', 'NCGC00163470-27', 'HY-13756', 'SBI-0052894.P002', 'CAS-104987-11-3', 'M2258', 'NS00008708', 'A11860', 'C01375', 'D08556', 'EN300-221601', 'AB01209746-01', 'AB01209746_03', 'Q411648', 'Q-201775', 'SR-05000001879-1', 'SR-05000001879-2', 'SR-05000001879-5', 'BRD-K35452788-001-02-1', 'BRD-K69608737-001-03-7', 'BRD-K69608737-001-10-2', 'Z2242006187', '[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-', '15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(23H)-tetrone,', '(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone', '(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-{1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0,4,9]octacos-18-ene-2,3,10,16-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-prop-2-en-1-yl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26AS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26A-HEXADECAHYDRO-5,19-DIHYDROXY-3-[(1E)-2-[(1R,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL]-1-METHYLETHENYL]-14,16-DIMETHOXY-4,10,12,18-TETRAMETHYL-8-(2-PROPEN-1-YL)-15,19', '(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-15,19-e', '(E)-(1R,9S,12S,13R,14R,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone', '15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-(2-(4-hydroxy-3-methoxycyclohexyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-, (3S-(3R*(E(1S*,3S*,4S*)),4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*))-', '15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyc', '15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', '15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycycl ohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', '4,5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-heptadecahydro-5,19-dihydroxy-3-', 'dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-,(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS)-', 'lohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-', 'Tacrolimus (monohydrate)', '109581-93-3', 'tacrolimus', 'Tacrolimus (monohydrate)', '109581-93-3']	803.481977	4.639000000000004	both	mcedrug	pluskal_fda_drugs_5005_N3_id
CIKWKGFPFXJVGW-UHFFFAOYSA-N	CIKWKGFPFXJVGW	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	ETHACRIDINE	['ETHACRIDINE', '7-ethoxyacridine-3,9-diamine', '442-16-0', '2-Ethoxy-6,9-diaminoacridine', 'Etakridin', '6,9-Diamino-2-ethoxyacridine', '2,5-Diamino-7-ethoxyacridine', '3,9-Acridinediamine, 7-ethoxy-', 'Ophosept', 'NSC 163296', '7-Ethoxy-3,9-acridinediamine', 'Acrinol (monohydrate)', 'Acridine, 6,9-diamino-2-ethoxy-', 'NSC-163296', 'WIX85M1A6R', 'CHEMBL94007', 'Aethacridinum', 'Ethacridine (INN)', 'Ethacridinum', 'Etacridina', 'Acridine, 6,9-diamino-2-ethoxy- (8CI)', 'ETHACRIDINE [INN]', 'Ethacridine [INN:BAN]', 'Etacridina [INN-Spanish]', 'Ethacridinum [INN-Latin]', 'NCGC00160650-01', 'EINECS 207-130-9', 'UNII-WIX85M1A6R', 'Ophosept (TN)', '3, 7-ethoxy-', 'ETHACRIDINE [MI]', 'Cambridge id 5373030', 'ETHACRIDINE [WHO-DD]', 'SCHEMBL193949', '7-Ethoxy-3,9-diaminoacridine', 'Acridine,9-diamino-2-ethoxy-', 'DTXSID2048402', 'BDBM24709', 'CHEBI:135032', 'CIKWKGFPFXJVGW-UHFFFAOYSA-N', 'MFCD00438481', 'NSC163296', 'AKOS000541897', 'AS-13274', 'SBI-0207078.P001', 'NS00007760', 'D07924', 'AB00277299_02', 'A912814', 'W-106208', 'BRD-K24715592-043-01-4', 'Q27292662', 'ETHACRIDINE LACTATE', '1837-57-6', 'acrinol', 'Rivanol', 'Acrolactine', 'Rivinol', '6,9-Diamino-2-ethoxyacridine lactate', 'Flavitrol', 'Hectalin', 'Amoebin', 'Akron', '7-ethoxyacridine-3,9-diamine 2-hydroxypropanoate', 'Metifex', 'Antidiar 200', 'Rimaon', 'Vucine', 'Ethacridine (lactate)', '2-Ethoxy-6,9-diaminoacridine lactate', 'NSC 36333', 'TCMDC-123983', '2,5-Diamino-7-ethoxyacridine lactate', '2-Ethoxy-6,9-diaminoacridinium lactate', '3,9-Diamino-7-ethoxyacridinium lactate', 'Acrinolum', 'CHEBI:31172', 'NSC-36333', '7T7T2I9823', 'ETHACRIDINE LACTATE ANHYDROUS', 'CCRIS 5165', 'NCGC00096056-02', 'EINECS 217-408-1', 'Acridine, 6,9-diamino-2-ethoxy-, lactate', '2-Aethoxy-6,9-diaminoacridinlactat [German]', 'UNII-7T7T2I9823', 'Acridine, 6,9-diamino-2-ethoxy-, monolactate', '2-Aethoxy-6,9-diaminoacridinlactat', 'Antidian 200', '6,9-Acridinediamine, 2-ethoxy-, 2-hydroxypropanoate (1:1)', 'Ethacridine Lactate ,(S)', 'SCHEMBL138154', 'SPECTRUM1505168', 'CHEMBL582355', 'DTXSID10872472', 'HMS3264O11', 'Pharmakon1600-01505168', 'BCP10467', 'HY-B2174', 'NSC36333', 'ETHACRIDINE LACTATE [WHO-DD]', 'MFCD00013149', 'NSC758932', 's4945', 'AKOS015896231', 'Acridine,9-diamino-2-ethoxy-, lactate', 'AM84640', 'CCG-213965', 'CS-7625', 'KS-5135', 'NSC-758932', 'WLN: T C666 BNJ EZ IZ LO2', 'NCGC00096056-01', '6,9-Diamino-2-ethoxyacridine-DL-lactate', 'Acridine,9-diamino-2-ethoxy-, monolactate', '7-ethoxy-3,9-acridinediamine, lactate salt', '(+/-)-ETHACRIDINE LACTATE ANHYDROUS', '6, 2-ethoxy-, 2-hydroxypropanoate (1:1)', 'A0136', 'FT-0621870', 'NS00093573', 'SJ000012756', 'D81748', 'ETHACRIDINE LACTATE ANHYDROUS, (+/-)-', 'Lactic acid,9-diamino-2-ethoxyacridine (1:1)', 'Q426220', 'SR-01000872749', 'SR-01000872749-1', 'W-107794', '7-ethoxyacridine-3,9-diamine;2-hydroxypropanoic acid', 'Acridine,9-diamino-2-ethoxy-, cpd with lactic acid (1:1)', 'Acrino;Acrolactine;NSC 36333; NSC-36333; NSC36333', 'ETHACRIDINE', 'Ethacridine (lactate)', '1837-57-6']	253.121512	0.87063	both	mcedrug	pluskal_fda_drugs_5005_N3_id
RUDATBOHQWOJDD-UZVSRGJWSA-N	RUDATBOHQWOJDD	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	URSODEOXYCHOLIC ACID	['URSODEOXYCHOLIC ACID', 'ursodiol', '128-13-2', 'Actigall', 'ursodeoxycholate', 'UDCA', 'Ursofalk', 'Ursolvan', 'Ursodesoxycholic acid', 'UrSO', 'Urso Forte', 'Delursan', 'Destolit', 'Litursol', 'Solutrat', 'Ursobilin', 'Ursochol', 'Ursodamor', 'Arsacol', 'Deursil', 'Lyeton', 'Ursacol', 'Cholit-ursan', 'Peptarom', 'Urso DS', '3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid', 'Ursosan', 'Urso 250', 'UDCS', 'Ursocholic acid, deoxy-', '3-alpha,7-beta-Dioxycholanic acid', '7-beta-Hydroxylithocholic acid', 'Acido ursodeoxicolico', 'Ursonorm', 'Acido ursodeossicolico', '3-alpha,7-beta-Dihydroxycholanic acid', 'Acide ursodesoxycholique', 'Acidum ursodeoxycholicum', 'Ursodeoxycholicacid', '3-alpha,7-beta-Dihydroxy-5-beta-cholanoic acid', 'Acido ursodeoxicolico [INN-Spanish]', 'Acidum ursodeoxycholicum [INN-Latin]', 'Acide ursodesoxycholique [INN-French]', 'CCRIS 5502', 'NSC 683769', '(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid', 'EINECS 204-879-3', 'NSC 657950', 'UNII-724L30Y2QR', 'BRN 3219888', '3,7-Dihydroxycholan-24-oic acid', 'CHEBI:9907', '724L30Y2QR', 'Ursodiol [USAN:USP]', 'MFCD00003680', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'NSC-683769', 'Ursacholic Acid', '17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3-alpha,7-beta-diol', 'Ursodeoxycholic acid [INN]', 'CHEMBL1551', 'MLS000028461', 'Deoxyursocholic Acid', 'DTXSID6023731', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-', 'C24H40O4', 'EC 204-879-3', '4-10-00-01604 (Beilstein Handbook Reference)', '5-beta-Cholan-24-oic acid, 3-alpha,7-beta-dihydroxy-', 'Ursodiol [USAN]', 'Antigall', 'SMR000058403', 'Urosiol', 'Ursodiol (USAN:USP)', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-beta)-', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3.alpha.,5.beta.,7.beta.)-', 'URSODIOL (USP-RS)', 'URSODIOL [USP-RS]', 'Ursodexycholic Acid', 'Acido ursodeossicolico [Italian]', '(R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'URSODIOL (USP MONOGRAPH)', 'URSODIOL [USP MONOGRAPH]', 'Acido ursodeoxicolico (INN-Spanish)', 'URSODEOXYCHOLIC ACID (MART.)', 'URSODEOXYCHOLIC ACID [MART.]', 'Acidum ursodeoxycholicum (INN-Latin)', 'Acide ursodesoxycholique (INN-French)', '3 alpha,7 beta Dihydroxy 5 beta cholan 24 oic Acid', 'Acid, Ursacholic', '7beta-Hydroxylithocholic acid', 'Actigall (TN)', 'Ursodiol (USP)', 'URSODEOXYCHOLIC ACID (EP IMPURITY)', 'URSODEOXYCHOLIC ACID [EP IMPURITY]', 'URSODEOXYCHOLIC ACID (EP MONOGRAPH)', 'URSODEOXYCHOLIC ACID [EP MONOGRAPH]', 'Acid, Deoxyursocholic', 'Acid, Ursodeoxycholic', 'Urso (TN)', 'SR-01000737091', '5beta-Cholanic Acid-3alpha,7beta-diol', '3 alpha,7 beta-Dihydroxy-5 beta-cholan-24-oic Acid', 'Ursodexycholate', 'Paptarom', 'Usodiol', 'Udiliv', 'Ursodesoxycholic acid (UDCA)', 'Desol', 'Urdes', 'Urosdesoxycholate', 'NSC657950', 'NSC683769', '5beta-Cholan-24-oic acid-3alpha,7beta-diol', 'Ursodeoxycholoc acid', 'Ursodiol 200 mg', 'Ursodiol 400 mg', 'Urosdesoxycholic acid', 'Reltone 200 mg', 'Reltone 400 mg', 'URUSA', 'acide ursodeoxycholique', 'acido ursodesossicolico', 'acidum ursodesoxycholicum', 'URSODIOL [INCI]', '3alpha,7beta-Dihydroxy-5beta-cholanic acid', 'URSODIOL [MI]', 'Ursodiol (Actigal Urso)', 'URSODIOL [VANDF]', 'Prestwick0_000958', 'Prestwick1_000958', 'Prestwick2_000958', 'Prestwick3_000958', 'U0030', '7A-Hydroxylithocholic acid', 'U-9000', 'SCHEMBL27200', 'BSPBio_000956', 'cid_31401', 'MLS001066373', 'MLS002548885', 'SPBio_003105', 'Ursodeoxycholic acid, >=99%', 'URSODIOL [ORANGE BOOK]', 'BPBio1_001052', 'DTXCID003731', 'GTPL7104', '7.beta.-Hydroxylithocholic acid', 'Ursodeoxycholic Acid (Ursodiol)', 'BDBM53721', 'A05AA02', '(3alpha,5beta,7beta,8xi)-3,7-dihydroxycholan-24-oic acid', 'HMS1570P18', 'HMS2097P18', 'HMS2233L14', 'HMS3259A13', 'HMS3714P18', 'Ursodeoxycholic acid (JP17/INN)', 'URSODEOXYCHOLIC ACID [JAN]', '3alpha,7beta-dihydroxycholanic acid', '3a,7b-dihydroxy-5b-cholan-24-oate', 'HB4645', 'LMST04010033', 's1643', 'URSODEOXYCHOLIC ACID [WHO-DD]', '5A-Cholan-24-oic acid-3A,7A-diol', 'AKOS015955898', 'CCG-220958', 'CS-1932', 'DB01586', 'KS-5243', 'NC00487', 'SMP2_000012', '3.alpha.,7.beta.-Dihydroxycholanic acid', '3A,7A-Dihydroxy-5A-holan-24-oic acid', '3a,7b-dihydroxy-5b-cholan-24-oic acid', 'NCGC00179363-01', 'NCGC00179363-12', 'AC-18919', 'CAS#128-13-2', 'CPD000058403', 'HY-13771', 'NCI60_028904', 'AB00513977', 'NS00003715', '(3a,5b,7b)-3,7-dihydroxy-cholan-24-oate', '3alpha, 7beta-dihydroxy-5beta-cholanoic acid', '(3a,5b,7b)-3,7-dihydroxycholan-24-oic acid', 'C07880', 'D00734', 'EN300-373707', '((3a,5b,7b)-3,7-Dihydroxycholan-24-oic acid', '(3a,5b,7b)-3,7-dihydroxy-cholan-24-oic acid', 'AB00513977-09', 'AB00513977_10', 'A905413', 'Q241374', '3.alpha.,7.beta.-Dihydroxy-5.beta.-cholanic acid', '3alpha,7beta-DIHYDROXY-5B-CHOLAN-24-OIC ACID', 'J-005566', 'J-650210', 'SR-01000737091-3', 'SR-01000737091-4', 'BRD-K15697815-001-16-2', '3.alpha.,7.beta.-Dihydroxy-5.beta.-cholan-24-oic acid', 'Z2588039022', '3.ALPHA.,7.BETA.-DIHYDROXY-5B-CHOLAN-24-OIC ACID', '5.beta.-Cholan-24-oic acid, 3.alpha.,7.beta.-dihydroxy-', 'Ursodiol, United States Pharmacopeia (USP) Reference Standard', 'Ursodeoxycholic acid, British Pharmacopoeia (BP) Reference Standard', 'Ursodeoxycholic acid, European Pharmacopoeia (EP) Reference Standard', '17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.beta.-diol', '3,7-Dihydroxycholan-24-oic acid-, (3.alpha.,5.beta.,7.beta.)- #', 'Ursodeoxycholic acid, 500 mug/mL in methanol, certified reference material', 'Ursodiol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ursodeoxycholic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', '(4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,1.011,1]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid', '108609-27-4', 'URSODEOXYCHOLIC ACID', 'Ursodeoxycholic acid', '128-13-2']	392.29266	4.477900000000004	negative	mcedrug	pluskal_fda_drugs_5005_N4_id
SXYIRMFQILZOAM-HVNFFKDJSA-N	SXYIRMFQILZOAM	COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3	CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	Artemether	['Artemether', '71963-77-4', 'beta-Artemether', 'Dihydroartemisinin methyl ether', 'Artemetherum', 'Artemisininelactol methyl ether', 'Methyl-dihydroartemisinine', 'Artemetero', 'Paluther', 'beta-Dihydroartemisinin methyl ether', 'SM 224', 'Artemetheri', 'Dihydroqinghaosu methyl ether', 'Artesaph', 'Falcidol', 'Gvither', 'Malartem', 'CHEBI:195280', 'Larither', 'Artenam', 'DTXSID7040651', 'Artemos', 'CPD000469218', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane', '.beta.-Artemether', 'SM-224', 'Artemetero [INN-Spanish]', 'Artemetherum [INN-Latin]', 'methoxy(trimethyl)[?]', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane', '10-methoxy-1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane', 'Dihydroquinghaosu methyl ether', 'HSDB 7456', 'C7D6T3H22J', 'NSC 665970', 'UNII-C7D6T3H22J', 'Artimist', 'Qinghao', 'SM224', 'beta artemether', 'Artemether [USAN:INN:BAN]', 'CGP 56696', 'NSC665970', 'NSC-665970', 'NSC-759820', 'NCGC00164591-01', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-10-methoxy-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-10-methoxy-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin', 'Dihydroartemisinin impurity g', 'MLS001424249', 'Artemether (JAN/USAN/INN)', 'CHEMBL566534', 'GTPL9955', 'SCHEMBL1650501', 'Artemether, >=98% (HPLC)', 'DTXCID30819889', 'HMS2052L09', 'HMS2232J21', '3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, decahydro-10-methoxy-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-', 'AMY25769', 'HY-N0402', 'Tox21_112217', 'BDBM50248200', 'AKOS026750084', 'CCG-101180', 'DB06697', 'NC00430', 'NCGC00164591-11', '3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin, decahydro-10-methoxy-3,6,9-trimethyl-, (3-alpha,5a-beta,6-beta,8a-beta,9-alpha,12-beta,12aR)-, (+)-', 'Artemether 100 microg/mL in Acetonitrile', 'SMR000469218', 'CAS-71963-77-4', 'NS00001253', 'D02483', 'EN300-122380', 'AB00698368-05', 'AB00698368_06', 'Q416199', '2-Chloro-3,5-dimethyl-4-methoxypyridinehydrochloride', 'Z1541759910', 'Artemether, United States Pharmacopeia (USP) Reference Standard', '(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0;{4,13}.0;{8,13}]hexadecane', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine', '(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene', '(3r,5as,6r,8as,9r,10s,12r,12ar)-decahydro-10methoxy-3,6,9-trimethyl-3,12-epoxy-12h-pyrano[4,3-j]-1,2benzodioxepin', 'D8Z', 'Artemether', 'Artemether', '71963-77-4']	298.178024	2.840800000000001	missing	mcedrug	pluskal_fda_drugs_5005_N4_id
ZQSIJRDFPHDXIC-UHFFFAOYSA-N	ZQSIJRDFPHDXIC	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2	O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2	daidzein	"['daidzein', '486-66-8', ""4',7-Dihydroxyisoflavone"", 'Daidzeol', ""7,4'-Dihydroxyisoflavone"", '7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one', '7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one', '4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-', '7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one', '7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone', 'C15H10O4', 'CCRIS 7600', '4,7-Dihydroxyisoflavone', 'K 251b', 'EINECS 207-635-4', 'MFCD00016954', 'UNII-6287WC5J2L', ""Isoflavone, 4',7-dihydroxy-"", 'BRN 0231523', 'Daidzein (Standard)', 'NPI 031E', 'CHEBI:28197', '6287WC5J2L', 'Daidzein-3,5,8-d3', 'CHEMBL8145', ""4',7-Dihydroxy-iso-flavone"", 'd-(+)-alpha-methylbenzylamine', 'Diadzein', 'DTXSID9022310', 'Daidzein,(S)', '5-18-04-00089 (Beilstein Handbook Reference)', '7-Hydroxy-3-(4-hydroxy-phenyl)-chromone', 'DAIDZEIN (MART.)', 'DAIDZEIN [MART.]', 'DAIDZEIN (USP-RS)', 'DAIDZEIN [USP-RS]', '7-Hydroxy-3-(4-hydroxy-phenyl)-chromen-4-one', 'DTXCID102310', 'CAS-486-66-8', 'SMR000326832', 'SR-01000075492', 'Daidzein (DAI)', 'Spectrum_000255', 'Tocris-1417', 'DAIDZEIN [INCI]', 'DAIDZEIN [MI]', 'BiomolKI_000060', 'Spectrum2_000053', 'Spectrum3_000191', 'Spectrum4_001964', 'Spectrum5_000857', 'Lopac-D-7802', 'BiomolKI2_000066', 'DAIDZEIN [WHO-DD]', 'UPCMLD-DP052', ""4',7-dihydroxy isoflavone"", ""4',7-dihydroxy-Isoflavone"", 'Lopac0_000412', 'Oprea1_182317', 'Oprea1_305345', 'SCHEMBL19814', 'BSPBio_001741', 'Daidzein, analytical standard', 'KBioGR_002432', 'KBioSS_000735', 'SPECTRUM200789', 'MLS000859973', 'MLS001304056', 'MLS006011853', 'BIDD:ER0120', 'DivK1c_001023', 'SPBio_000205', 'Daidzein, >=98%, synthetic', 'BMK1-F12', 'GTPL2828', 'MEGxm0_000123', 'NPI-031E', 'd-(+)-alpha-methylbenzyl amine', 'UPCMLD-DP052:001', 'ACon0_001477', 'ACon1_000543', 'BDBM23420', 'HMS503M07', 'HY-N0019R', 'K-251b', 'KBio1_001023', 'KBio2_000735', 'KBio2_003303', 'KBio2_005871', 'KBio3_001241', 'NINDS_001023', ""7,4'-Dihydroxy-isoflavone (3a)"", 'HMS1922P18', 'HMS2233H24', 'HMS3261C06', 'HMS3267J04', 'HMS3370C03', 'HMS3412O12', 'HMS3468L18', 'HMS3649B20', 'HMS3655A18', 'HMS3676O12', 'AMY25222', 'BCP28286', 'HY-N0019', 'Tox21_201444', 'Tox21_303650', 'Tox21_500412', 'CCG-38357', 'HB2488', 'LMPK12050038', 's1849', ""Daidzein (4',7-Dihydroxyisoflavone)"", '7-hydroxy-3-(4-hydroxyphenyl)-4H-', 'AKOS002385052', 'AC-6035', 'Daidzein, purum, >=98.0% (TLC)', 'DB13182', 'KS-5260', 'LP00412', 'SDCCGMLS-0066422.P001', 'SDCCGSBI-0050397.P003', 'IDI1_001023', 'SMP1_000089', 'NCGC00015365-01', 'NCGC00015365-02', 'NCGC00015365-03', 'NCGC00015365-04', 'NCGC00015365-05', 'NCGC00015365-06', 'NCGC00015365-07', 'NCGC00015365-08', 'NCGC00015365-09', 'NCGC00015365-10', 'NCGC00015365-11', 'NCGC00015365-12', 'NCGC00015365-13', 'NCGC00015365-14', 'NCGC00015365-15', 'NCGC00015365-16', 'NCGC00015365-17', 'NCGC00015365-18', 'NCGC00015365-31', 'NCGC00025156-01', 'NCGC00025156-02', 'NCGC00025156-03', 'NCGC00025156-04', 'NCGC00025156-05', 'NCGC00025156-06', 'NCGC00025156-07', 'NCGC00025156-08', 'NCGC00025156-09', 'NCGC00025156-10', 'NCGC00168978-01', 'NCGC00168978-02', 'NCGC00257367-01', 'NCGC00258995-01', 'NCGC00261097-01', '1ST40144', 'SY049259', 'DAIDZEIN (CONSTITUENT OF ASTRAGALUS)', 'CS-0694988', 'D2668', 'DAIDZEIN (CONSTITUENT OF RED CLOVER)', 'EU-0100412', 'NS00010903', 'SW218107-2', '7-hydroxy-3-(4-hydroxyphenyl)-chromen-4-one', 'D 7802', 'EN300-116213', 'S00273', 'US8552057, 7', 'AB00052712-08', 'AB00052712_10', 'DAIDZEIN (CONSTITUENT OF SOY ISOFLAVONES)', 'DAIDZEIN (CONSTITUENT OF ASTRAGALUS) [DSC]', 'Daidzein, primary pharmaceutical reference standard', 'Q408732', 'DAIDZEIN (CONSTITUENT OF RED CLOVER) [DSC]', 'Q-200924', 'SR-01000075492-1', 'SR-01000075492-3', 'SR-01000075492-7', 'SR-01000075492-8', 'BRD-K42095107-001-02-3', 'BRD-K42095107-001-05-6', 'BRD-K42095107-001-08-0', 'SR-01000075492-12', '7-Hydroxy-3-(4-hydroxyphenyl)-4H-1- benzopyran-4-one', '80E3ED75-D852-4D97-9BD6-B5ADE7EA25A1', 'DAIDZEIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]', 'Z1494829514', '7-Hydroxy-3-(4-hydroxy-phenyl)-4H-1-benzo-pyran-4-one', 'Daidzein, United States Pharmacopeia (USP) Reference Standard', 'Daidzein, Pharmaceutical Secondary Standard; Certified Reference Material', 'ZF1', 'daidzein', 'Daidzein', '486-66-8']"	254.057909	2.03783	both	mcedrug	pluskal_fda_drugs_5005_N4_id
HYIMSNHJOBLJNT-UHFFFAOYSA-N	HYIMSNHJOBLJNT	COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]	COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]	nifedipine	"['nifedipine', '21829-25-4', 'Adalat', 'Procardia', 'Procardia XL', 'Adalat CC', 'Fenihidine', 'Citilat', 'Cordipin', 'Corinfar', 'Oxcord', 'Coracten', 'Fenihidin', 'dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'Bay-a-1040', 'Afeditab CR', 'Nifediac', 'Nifedipinum', 'Adalate', 'Adapine', 'Nifedical', 'Afeditab', 'Cordafen', 'Cordaflex', 'Corynphar', 'Hexadilat', 'Introcar', 'Kordafen', 'Nifecard', 'Nifedipino', 'Nifedipres', 'Tibricol', 'Anifed', 'Glopir', 'Nifecor', 'Nifedin', 'Nifelat', 'Pidilat', 'Sepamit', 'Zenusin', 'Orix', 'Adipine XL', 'Adalat LA', 'BAY A 1040', '1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid dimethyl ester', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, dimethyl ester', 'Nifedical XL', 'Nifedipine slow release', 'CCRIS 6074', 'CHEBI:7565', 'Nifedipinum [INN-Latin]', 'Nifedipino [INN-Spanish]', 'I9ZF7L6G2L', 'MFCD00057326', 'NSC-757242', '3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXSID2025715', 'EINECS 244-598-3', 'CHEMBL193', 'UNII-I9ZF7L6G2L', 'BRN 0497773', ""Dimethyl 1,4-dihydro-2,6-dimethyl-4-(2'-nitrophenyl)-3,5-pyridinedicarboxylate"", 'Dimethyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate', 'MLS000028521', 'DTXCID205715', 'BAY-a 1040', 'HSDB 7775', ""4-(2'-Nitrophenyl)-2,6-dimethyl-3,5-dicarbomethoxy-1,4-dihydropyridine"", 'Dimethyl 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-3,5-pyridinedicarboxylate', 'NSC 757242', 'NCGC00015748-11', 'Chronadalate', 'Dignokonstant', 'Niphedipine', 'Adapress', 'Aldipin', 'Alfadal', 'Angipec', 'Aprical', 'Bonacid', 'Calcibloc', 'Calcigard', 'Calcilat', 'Cardifen', 'Cardilat', 'Cardionorm', 'Cordalat', 'Cordicant', 'Cordilan', 'Corotrend', 'Dilafed', 'Dipinkor', 'Duranifin', 'Ecodipi', 'Ecodipin', 'Fenamon', 'Hadipin', 'Macorel', 'Megalat', 'Myogard', 'Nifedicor', 'Nifelan', 'Nificard', 'SMR000058291', 'Alonix', 'Anpine', 'Camont', 'Fedcor', 'Depin', 'Alat', 'Adalat Retard', 'CAS-21829-25-4', 'Fedcor Retard', 'Adalat Crono', 'Chronadalate LP', 'Nifedipinum (INN-Latin)', 'Adalat Oros', 'Ecodipin E', 'Apo-Nifed', 'Nifedipino (INN-Spanish)', 'Nifensar XL', 'Alonix S', 'Fenamon SR', 'Adalat CR', 'Adalat FT', 'Adalat LP', 'Adalat PA', 'NIFEDIPINE (MART.)', 'NIFEDIPINE [MART.]', 'Adalat GITS', ""4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester"", 'NIFEDIPINE (USP-RS)', 'NIFEDIPINE [USP-RS]', 'Adalat 5', '5-22-04-00268 (Beilstein Handbook Reference)', 'Adalat 10', 'Adalat 20', 'Adalat GITS 30', 'NIFEDIPINE (EP MONOGRAPH)', 'NIFEDIPINE (USP IMPURITY)', 'NIFEDIPINE [EP MONOGRAPH]', 'NIFEDIPINE [USP IMPURITY]', 'Alpha-Nifedipine Retard', 'Emaberin', 'NIFEDIPINE (USP MONOGRAPH)', 'NIFEDIPINE [USP MONOGRAPH]', 'Dilcor', 'Aprical long', 'Slofedipine XL', 'Fortipine LA', 'Tensipine MR', '2,6-Dimethyl-3,5-dicarbomethoxy-4-(2-nitrophenyl)-1,4-dihydropyridine', '4-(2-Nitrophenyl)-2,6-dimethyl-3,5-dicarbomethoxy-1,4-dihydropyridine', 'Adalate LP', 'Adalat XL', 'Nifedipine (USAN:USP:INN:BAN:JAN)', 'Nifedipine [USAN:USP:INN:BAN:JAN]', 'Dimethyl 4-(2-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'Procardia (TN)', '193689-82-6', 'Adalat (TN)', 'Afeditab CR (TN)', 'SR-01000075332', 'nifedipina', 'BAYa1040', 'Aldipine', 'NifedicalXL', 'NifedipineER', 'ProcardiaXL', 'AfeditabCR', 'NifedicalXLXL', 'Nifediac Cc', 'Nifedipine,(S)', 'BAY 1040', 'KB-1712P', 'Prestwick_357', 'Nifedipine (Adalat)', 'Spectrum_000979', 'Tocris-1075', 'NIFEDIPINE [MI]', 'NIFEDIPINE [INN]', 'NIFEDIPINE [JAN]', 'Opera_ID_1816', 'Prestwick0_000063', 'Prestwick1_000063', 'Prestwick2_000063', 'Prestwick3_000063', 'Spectrum2_001058', 'Spectrum3_000516', 'Spectrum4_000074', 'Spectrum5_001278', 'Lopac-N-7634', 'NIFEDIPINE [HSDB]', 'NIFEDIPINE [INCI]', 'NIFEDIPINE [USAN]', 'NifedipineExtended Release', 'NIFEDIPINE [VANDF]', 'Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate', 'N 7634', 'cid_4485', 'SCHEMBL3968', 'NIFEDIPINE [WHO-DD]', 'NIFEDIPINE [WHO-IP]', 'BIDD:PXR0034', 'CBiol_001826', 'Lopac0_000819', 'Oprea1_788617', 'BSPBio_000245', 'BSPBio_001391', 'BSPBio_002071', 'KBioGR_000111', 'KBioGR_000627', 'KBioGR_002400', 'KBioSS_000111', 'KBioSS_001459', 'KBioSS_002405', 'MLS000758222', 'MLS001148146', 'MLS001401371', 'BIDD:GT0442', 'DivK1c_000313', 'SPECTRUM1500431', 'SPBio_001016', 'SPBio_002166', 'BPBio1_000271', 'GTPL2514', 'Nifedipine (JP17/USP/INN)', 'NIFEDIPINE [ORANGE BOOK]', 'BCBcMAP01_000046', 'HMS500P15', 'KBio1_000313', 'KBio2_000111', 'KBio2_001459', 'KBio2_002400', 'KBio2_002679', 'KBio2_004027', 'KBio2_004968', 'KBio2_005247', 'KBio2_006595', 'KBio2_007536', 'KBio3_000221', 'KBio3_000222', 'KBio3_001571', 'KBio3_002879', 'C08CA05', 'TN 873R', 'cMAP_000042', 'NINDS_000313', 'Bio1_000112', 'Bio1_000601', 'Bio1_001090', 'Bio2_000111', 'Bio2_000591', 'HMS1361F13', 'HMS1568M07', 'HMS1791F13', 'HMS1920P19', 'HMS1989F13', 'HMS2051O03', 'HMS2089H11', 'HMS2091H20', 'HMS2095M07', 'HMS2233B22', 'HMS3262D19', 'HMS3267G06', 'HMS3393O03', 'HMS3412E17', 'HMS3651M19', 'HMS3676E17', 'HMS3712M07', 'HMS3748O21', 'Pharmakon1600-01500431', 'NIFEDIPINUM [WHO-IP LATIN]', 'BCP21147', 'HY-B0284', 'L-Type Calcium Channel Blocker III', 'Tox21_110212', 'Tox21_200304', 'Tox21_500819', 'BDBM50000778', 'BDBM50101817', 'CCG-40115', 'HB1228', 'NSC757242', 'NSC786036', 's1808', 'AKOS002942507', 'AKOS037515769', 'Nifedipine - CAS 21829-25-4', 'Nifedipine, >=98% (HPLC), powder', 'Tox21_110212_1', 'AC-8061', 'CCG-100758', 'DB01115', 'KS-1456', 'LP00819', 'NC00008', 'NSC-786036', 'SDCCGSBI-0050796.P005', ""4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester [German]"", 'IDI1_000313', 'IDI1_033861', 'Bay-1040;Bay 1040;Bay1040', 'NCGC00015748-01', 'NCGC00015748-02', 'NCGC00015748-03', 'NCGC00015748-04', 'NCGC00015748-05', 'NCGC00015748-06', 'NCGC00015748-07', 'NCGC00015748-08', 'NCGC00015748-09', 'NCGC00015748-10', 'NCGC00015748-12', 'NCGC00015748-13', 'NCGC00015748-14', 'NCGC00015748-15', 'NCGC00015748-17', 'NCGC00015748-33', 'NCGC00021710-02', 'NCGC00024983-01', 'NCGC00024983-02', 'NCGC00024983-03', 'NCGC00024983-04', 'NCGC00024983-05', 'NCGC00024983-06', 'NCGC00024983-07', 'NCGC00024983-08', 'NCGC00091707-01', 'NCGC00091707-02', 'NCGC00091707-03', 'NCGC00257858-01', 'NCGC00261504-01', 'BN166183', 'CPD000058291', 'PD003075', 'PD033039', 'SY074220', 'SBI-0050796.P004', 'EU-0100819', 'FT-0630478', 'FT-0653833', 'FT-0672727', 'N0528', 'NS00002967', 'SW219724-1', 'BIM-0050796.0001', 'C07266', 'D00437', 'EN300-120627', 'Q39111', 'AB00052051-05', 'AB00052051_06', 'AB00052051_07', 'A899873', 'L001054', 'Q-201471', 'SR-01000075332-1', 'SR-01000075332-3', 'SR-01000075332-4', 'SR-01000075332-6', 'BRD-K96354014-001-01-3', 'BRD-K96354014-001-10-4', 'Z90350374', 'F2173-0802', 'Nifedipine, British Pharmacopoeia (BP) Reference Standard', 'Nifedipine, European Pharmacopoeia (EP) Reference Standard', 'Nifedipine, United States Pharmacopeia (USP) Reference Standard', ""4-(2'-nitrophenyl)-2,6 dimethyl-3,5-dicarbmethoxy-1,4-dihydropyridine"", ""4-(2'-nitrophenyl)-2,6-dimethyl-3,5-dicarbmethoxy-1,4-dihydropyridine"", 'Nifedipine, Pharmaceutical Secondary Standard; Certified Reference Material', '1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylicaciddimethylester', '2,6-dimethyl-4-(2nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3,5-dimethyl ester', ""4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsauredimethylester"", 'Dimethyl (4-(2-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate)', 'Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate #', 'dimethyl 4-(o-nitrophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate', 'dimethyl2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate', '101539-70-2', '2,6-DIMETHYL-4-(2-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, dimethyl ester (9CI)', '3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(O-NITROPHENYL)-, DIMETHYL ESTER', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-, dimethyl ester (8CI)', '915092-63-6', 'nifedipine', 'Nifedipine', '21829-25-4']"	346.116486	1.7402799999999998	positive	mcedrug	pluskal_fda_drugs_5005_N4_id
JICJBGPOMZQUBB-UHFFFAOYSA-N	JICJBGPOMZQUBB	CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O	CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O	Tianeptine	['Tianeptine', '66981-73-5', '72797-41-2', 'Stablon', 'Tianeptine [INN]', '7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid', '(+)-Tianeptine', '(-)-Tianeptine', 'Tianeptine (INN)', 'Tianeptine, (+)-', 'Tianeptine, (-)-', 'AKU7QFL9ZT', 'TPI-1062', 'Stablon (TN)', 'JNJ-39823277', '0T493YFU8O', 'S-1574', 'XV6773012I', '7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid', 'Tianeptina', 'Tianeptine Acid', 'S-16190', 'S-16191', '191172-75-5', '(S)-tianeptine', '169293-31-6', '7-((3-Chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoic acid', '7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid', '7-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid', 'Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, (+)-', 'Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, (-)-', 'Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, S,S-dioxide, (+)-', 'Tianeptina [INN-Spanish]', 'UNII-0T493YFU8O', 'Tianeptineacid', 'Gas station heroin', 'EINECS 276-851-9', 'TIANEPTINE [MI]', 'UNII-AKU7QFL9ZT', 'TIANEPTINE [WHO-DD]', 'SCHEMBL49293', '(1)-7-((3-Chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)heptanoic acid S,S-dioxide', 'MLS006010111', 'GTPL7558', 'TIANEPTINE [NFLIS-DRUG]', 'CHEMBL1289110', 'DTXSID7048295', 'UNII-XV6773012I', 'CHEBI:91749', 'CHEBI:190006', 'CHEBI:190008', 'JICJBGPOMZQUBB-UHFFFAOYSA-N', 'HMS3886A13', 'BCP10101', 'EX-A2724', 'MFCD00865376', 's5087', 'ZB1716', 'AKOS015900590', 'AC-2091', 'CCG-269088', 'CS-0433', 'DB09289', 'KS-5099', '(3-chloro-6-methyl-5,5-dioxo-6,11-dihydrodibenzo(c,f)(1,2)thiazepin-11-yl)-7-aminoheptanoic acid', 'HY-90003', 'SMR004701247', 'NS00008095', 'C76315', 'D02575', 'A835601', 'A914696', 'Q424260', 'Q-100759', 'BRD-A53077924-236-01-4', '7-((3-Chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)heptanoic acid S,S-dioxide', '7-[(3-chloro-6-methyl-5,5-dioxo-6,11-dihydro-5H-5lambda(6)-dibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid', '7-[(6-chloro-10-methyl-9,9-dioxo-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)amino]heptanoic acid', '7-[[3-chloranyl-6-methyl-5,5-bis(oxidanylidene)-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid', '7-{[(11S)-3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl]amino}heptanoic acid', 'Tianeptine', 'Tianeptine', '72797-41-2']	436.122356	3.594560000000002	both	mcedrug	pluskal_fda_drugs_5005_N4_id
FABUFPQFXZVHFB-PVYNADRNSA-N	FABUFPQFXZVHFB	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1	C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1	Ixabepilone	['Ixabepilone', 'Azaepothilone B', '219989-84-1', 'Ixempra', 'BMS-247550', 'Ixempra kit', 'Aza-epothilone B', 'BMS 247550-1', 'BMS 247550-01', 'NSC-747973', 'CHEBI:63605', 'BMS-247550-01', 'K27005NP0A', 'UNII-K27005NP0A', 'HSDB 7738', 'DTXSID70870252', 'NSC747973', 'NSC 747973', 'BMS 247550', 'IXABEPILONE (MART.)', 'IXABEPILONE [MART.]', 'IXABEPILONE (USP-RS)', 'IXABEPILONE [USP-RS]', '17-oxa-4-azabicyclo(14.1.0)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S,3S,7S,10R,11S,12S,16R)-', '1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-methyl-2-(2-methylthiazol-4-yl)ethenyl)-17-oxa-4-azabicyclo(14.1.0)heptadecane-5,9-dione', 'Ixabepilone [INN]', 'IXABEPILONE (USP MONOGRAPH)', 'IXABEPILONE [USP MONOGRAPH]', '(1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione', '(1R,5S,6S,7R,10S,14S,16S)-6,10-DIHYDROXY-1,5,7,9,9-PENTAMETHYL-14-((E)-1-(2-METHYL-1,3-THIAZOL-4-YL)PROP-1-EN-2-YL)-17-OXA-13-AZABICYCLO(14.1.0)HEPTADECANE-8,12-DIONE', 'Ixempra (TN)', 'ixabepilona', 'ixabepilonum', 'Ixabepilone?', '(1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione', 'Ixempra (TM)', '16-Aza-epothilone B', 'IXABEPILONE [MI]', 'IXABEPILONE [JAN]', 'IXABEPILONE [HSDB]', 'IXABEPILONE [USAN]', 'IXABEPILONE [VANDF]', 'SCHEMBL8386', 'IXABEPILONE [WHO-DD]', 'Epothilone-B BMS 247550', 'Ixabepilone (JAN/USAN/INN)', 'Ixabepilone [USAN:INN:JAN]', 'GTPL6824', 'SCHEMBL1890345', 'Ixabepilone (BMS-247550)', 'CHEMBL1201752', 'CHEBI:95095', 'DTXCID90820734', 'IXABEPILONE [ORANGE BOOK]', 'L01DC04', 'EX-A1245', 'BDBM50564768', 'MFCD04307791', 'NSC710428', 's7930', 'AKOS025401600', 'CCG-269752', 'CS-0551', 'DB04845', 'NSC-710428', 'NCGC00378665-02', 'AC-22618', 'HY-10222', 'NS00069742', 'D04645', 'AB01273979-01', 'SR-01000941577', 'J-014409', 'SR-01000941577-1', 'Q11711607', '(1r,5s,6s,7r,10s,14s,16s)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[[e]-1-(2-methyl-1,3-thiazol-4-yl]prop-1-en-2-yl)-17-oxa-13-azabicyclo(14,1,0)heptadecane-8,12-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione', '(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione', '7-Oxa-4-azabicyclo[14.1.0]heptadecane -5, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)-', 'GZX', 'Ixabepilone', 'Ixabepilone', '219989-84-1']	506.281443	3.9411000000000014	both	mcedrug	pluskal_fda_drugs_5005_N4_id
NTHXOOBQLCIOLC-UHFFFAOYSA-N	NTHXOOBQLCIOLC	CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	iohexol	"['iohexol', '66108-95-0', 'Omnipaque', 'Nycodenz', 'Exypaque', 'Iohexolum', 'Omnipaque 240', 'Omnipaque 70', 'Omnipaque 140', 'Omnipaque 180', 'Omnipaque 210', 'Omnipaque 300', 'Omnipaque 350', 'Oraltag', 'WIN 39424', 'WIN-39424', 'Iohexolum [INN-Latin]', 'CHEBI:31709', 'EINECS 266-164-2', 'BRN 2406632', ""N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide"", 'DTXSID6023157', 'UNII-4419T9MX03', '4419T9MX03', 'NSC-759636', 'N1,N3-bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide', 'DTXCID803157', 'EC 266-164-2', 'Iohexol [USAN:USP:INN:BAN:JAN]', ""5-[Acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide"", 'NSC 759636', ""1,3-Benzenedicarboxamide, 5-(acetyl(2,3-dihydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-"", '5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'NCGC00166000-01', 'Iohexolum (INN-Latin)', 'IOHEXOL (MART.)', 'IOHEXOL [MART.]', 'IOHEXOL (USP-RS)', 'IOHEXOL [USP-RS]', ""5-(N-2,3-Dihydroxypropylacetamido)-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide"", 'IOHEXOL (EP IMPURITY)', 'IOHEXOL [EP IMPURITY]', 'IOHEXOL (EP MONOGRAPH)', 'IOHEXOL [EP MONOGRAPH]', 'IOHEXOL (USP MONOGRAPH)', 'IOHEXOL [USP MONOGRAPH]', 'Histodenz', 'Iohexol (USAN:USP:INN:BAN:JAN)', ""1,3-Benzenedicarboxamide, 5-(acetyl(2,3-dihydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo"", '1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-', ""5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide"", ""5-[N-(2,3-Dihydroxypropyl)acetamido]-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide"", 'N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide', 'SMR000857075', 'Iohexol 350', 'ioexolo', 'Omnipaque (TN)', ""5-(acetyl(2,3-dihydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide"", ""n,n'-bis(2,3-dihydroxypropyl)-5-[n-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodoisophthalamide"", 'Prestwick_802', 'CAS-66108-95-0', 'OMNIPAQUE 9', 'IOHEXOL [VANDF]', 'IOHEXOL [USAN]', 'IOHEXOL [INN]', 'IOHEXOL [JAN]', 'IOHEXOL [MI]', 'OMNIPAQUE 12', 'Prestwick0_000512', 'Prestwick1_000512', 'Prestwick2_000512', 'Prestwick3_000512', 'IOHEXOL [WHO-DD]', 'IOHEXOL [WHO-IP]', 'Nycodenz;Omnipaque;Exypaque', 'Iohexol, analytical standard', 'SCHEMBL26501', 'BSPBio_000463', 'MLS001332585', 'MLS001332586', 'MLS002153854', 'Iohexol (JP17/USP/INN)', 'IOHEXOL [ORANGE BOOK]', 'SPBio_002384', 'BPBio1_000511', 'CHEMBL1200455', 'BCBcMAP01_000051', 'IOHEXOLUM [WHO-IP LATIN]', 'V08AB02', 'HMS1569H05', 'HMS2096H05', 'HMS2235D07', 'HMS3369O04', 'HMS3713H05', 'AMY21804', 'BCP31800', 'HY-B0594', 'Tox21_112286', 'BDBM50247977', 'MFCD00077732', 's4531', 'AKOS015895399', 'Tox21_112286_1', 'AC-1934', 'CCG-220512', 'DB01362', 'SMP1_000152', 'NCGC00166000-02', 'NCGC00166000-04', 'AS-12699', 'FT-0627276', 'I0903', 'NS00000223', 'D01817', 'D91214', 'Histodenz(TM), nonionic density gradient medium', 'A835339', 'EN300-19628570', 'Q410683', 'SR-01000838892', 'SR-01000838892-2', 'Iohexol, European Pharmacopoeia (EP) Reference Standard', 'Iohexol, United States Pharmacopeia (USP) Reference Standard', ""5-(N-dhp-acetamido)-2,4,6-triiodo-N,N'-B is-dhp-isophthalami"", 'Iohexol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Iohexol for peak identification, European Pharmacopoeia (EP) Reference Standard', '1-N,3-N-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide', ""5-(Acetyl((2RS)-2,3-dihydroxypropyl)amino)-N-((2RS)-2,3-dihydroxypropyl)-N'-((2SR)-2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide  5-(Acetyl((2RS)-2,3-dihydroxypropyl)amino)-N,N'-bis((2SR)-2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide"", '5-[acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide', 'N1,N3-bis[2,3-bis(oxidanyl)propyl]-5-[2,3-bis(oxidanyl)propyl-ethanoyl-amino]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxamide', 'iohexol', 'Iohexol', '66108-95-0']"	820.880323	-2.1175299999999986	both	mcedrug	pluskal_fda_drugs_5005_N4_id
RNLQIBCLLYYYFJ-UHFFFAOYSA-N	RNLQIBCLLYYYFJ	Nc1cc(-c2ccncc2)c[nH]c1=O	Nc1cc(-c2ccncc2)c[nH]c1=O	Amrinone	"['Amrinone', '60719-84-8', 'inamrinone', 'Wincoram', 'Inocor', 'Cordemcura', 'Cartonic', 'Amcoral', ""5-Amino-[3,4'-bipyridin]-6(1H)-one"", 'Amrinonum [INN-Latin]', 'Vesistol', 'Amrinona [INN-Spanish]', '3-Amino-5-(4-pyridinyl)-2(1H)-pyridinone', 'Win-40680', 'WIN 40680', '3-amino-5-pyridin-4-yl-1H-pyridin-2-one', ""5-Amino-(3,4'-bipyridin)-6(1H)-one"", 'AWD 08-250', ""[3,4'-Bipyridin]-6(1H)-one, 5-amino-"", 'Amrinone [INN]', 'Amrinone lactate', 'MLS000069829', ""5-Amino(3,4'-bipyridin)-6(1H)-one"", 'NSC-759805', ""(3,4'-BIPYRIDIN)-6(1H)-ONE, 5-AMINO-"", 'SMR000058850', 'CHEMBL12856', 'JUT23379TN', 'DTXSID9022603', 'C01CE01', 'MFCD00083228', '3-amino-5-pyridin-4-ylpyridin-2-ol', ""5-Amino[3,4'-bipyridin]-6(1H)-one"", 'NCGC00164379-01', 'Amrinona', 'Amrinonum', 'CAS-60719-84-8', '3-amino-5-(pyridin-4-yl)-1,2-dihydropyridin-2-one', 'DTXCID602603', 'Inamrinone (USP)', 'Amcoral (TN)', 'CCRIS 3794', '3-amino-5-(pyridin-4-yl)pyridin-2(1H)-one', 'Amrinone (JAN/INN)', 'Inamrinone [USAN:USP]', 'EINECS 262-390-0', ""5-amino-3,4'-bipyridin-6(1H)-one"", 'BRN 0744819', 'UNII-JUT23379TN', 'Prestwick_44', 'Amrinone,(S)', '3-amino-5-(pyridin-4-yl)pyridin-2-ol', 'Spectrum_001350', 'AMRINONE [JAN]', 'AMRINONE [MI]', 'AMRINONE [VANDF]', 'Opera_ID_1054', 'Prestwick0_000800', 'Prestwick1_000800', 'Prestwick2_000800', 'Prestwick3_000800', 'Spectrum2_001980', 'Spectrum3_000956', 'Spectrum4_001069', 'Spectrum5_000999', 'INAMRINONE [USAN]', 'AMRINONE [MART.]', 'INAMRINONE [VANDF]', 'AMRINONE [USP-RS]', 'AMRINONE [WHO-DD]', 'cid_3698', 'SCHEMBL44012', 'BSPBio_000940', 'KBioGR_001398', 'KBioSS_001830', '5-25-15-00181 (Beilstein Handbook Reference)', 'MLS001074083', 'DivK1c_000136', 'SPECTRUM1503084', 'SPBio_002139', 'SPBio_002879', 'BPBio1_001034', 'CHEBI:2686', 'GTPL7202', 'SCHEMBL13457017', 'BDBM34651', 'HMS500G18', 'KBio1_000136', 'KBio2_001830', 'KBio2_004398', 'KBio2_006966', 'KBio3_002052', 'INAMRINONE [USP IMPURITY]', 'NINDS_000136', 'HMS1570O22', 'HMS2097O22', 'HMS2234F12', 'HMS3264E16', 'HMS3369J10', 'HMS3714O22', 'INAMRINONE [USP MONOGRAPH]', 'Pharmakon1600-01503084', 'BCP12764', 'HY-B1294', 'Tox21_112110', 'Tox21_301847', 'CCG-39487', 'NSC759805', 'AKOS005512516', 'Tox21_112110_1', 'DB01427', 'KS-5178', 'NSC 759805', 'CID 5281003', 'IDI1_000136', 'NCGC00016896-01', 'NCGC00016896-02', 'NCGC00016896-03', 'NCGC00016896-04', 'NCGC00016896-06', 'NCGC00095984-01', 'NCGC00255137-01', 'AC-12186', 'AC-33137', 'BA166404', 'SY112917', ""5-Amino(3,4'-bipyridine)-6-(1H)-one"", '5-Amino-(3,4?-bipyridin)-6(1H)-one', '3-Amino-5-(4-pyridinyl)-2(1H)pyridinone', '3-azanyl-5-pyridin-4-yl-1H-pyridin-2-one', 'CS-0013064', 'FT-0601595', 'NS00001039', ""5-AMINO-3,4'-BIPYRIDYL-6(1H)-ONE"", 'C75837', 'D00231', 'AB00052312-04', 'AB00052312_05', 'EN300-6477374', '3-Amino-5-(4-pyridinyl)-1,2-dihydro-2-pyridone', 'A832852', 'Q422724', 'SR-00000002445', 'SR-00000002445-2', 'W-105234', 'BRD-K45924332-001-04-4', 'BRD-K45924332-001-07-7', 'Z1198150288', '5-Amino-[3,4 inverted exclamation mark -bipyridin]-6(1H)-one', 'Amrinone, United States Pharmacopeia (USP) Reference Standard', 'Amrinone', 'Amrinone', '60719-84-8']"	187.074562	1.1583599999999998	missing	mcedrug	pluskal_fda_drugs_5005_N4_id
UDMBCSSLTHHNCD-KQYNXXCUSA-N	UDMBCSSLTHHNCD	Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	5'-adenylic acid	"[""5'-adenylic acid"", ""adenosine 5'-monophosphate"", 'Adenosine monophosphate', 'adenosine phosphate', '61-19-8', 'adenylic acid', ""adenosine 5'-phosphate"", ""5'-AMP"", 'adenylate', 'Phosphentaside', 'Adenovite', 'Cardiomone', 'Phosaden', 'Phosphaden', 'Lycedan', 'AMP', ""Adenosine-5'-monophosphate"", 'Vitamin B8', 'My-B-Den', 'Myoston', 'Monophosphadenine', ""5'-adenosine monophosphate"", 'Muskeladenylsaeure', 'AMP (nucleotide)', 'Ergadenylic acid', 'Muscle adenylic acid', 'a-5mp', 'Adenosini phosphas', ""Adenosine 5'-(dihydrogen phosphate)"", 'Adenyl', 'Fosfato de adenosina', ""Adenosine-5'-monophosphoric acid"", ""Adenosine 5'-phosphoric acid"", ""Phosphate d'adenosine"", 'PAdo', 'adenosine-monophosphate', ""adenosine-5'P"", 'Adenosine-5-monophosphoric acid', 'Muskeladenosin-phosphorsaeure', 'Adenylic acid (VAN)', ""Ado5'P"", ""Adenosine 5'-monophosphoric acid"", 'adenosine-phosphate', ""5'-O-phosphonoadenosine"", 'A5MP', 'AMP (VAN)', 'NSC-20264', 'Adenosini phosphas [INN-Latin]', 'Adenosine, mono(dihydrogen phosphate) (ester)', 'HSDB 3281', 'A 5MP', 'Fosfato de adenosina [INN-Spanish]', ""Phosphate d'adenosine [INN-French]"", 'CHEBI:16027', 'BRN 0054612', 'EINECS 200-500-0', 'NSC 20264', 'UNII-415SHH325A', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate', 'DTXSID5022560', '415SHH325A', '((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', 'Adenosine phosphate [USAN:BAN:INN]', ""Adenosine 5' monophosphate"", 'CHEMBL752', '{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid', 'DTXCID002560', 'Adenosine 5-Monophosphate', '4-26-00-03615 (Beilstein Handbook Reference)', 'NCGC00163319-01', 'NCGC00163319-03', ""ADENOSINE 5'-(DIHYDROGEN PHOSPHATE)."", '136920-07-5', '122768-03-0', 'Adenosini phosphas (INN-Latin)', 'Adenosine-5-phosphate', 'ADENOSINE PHOSPHATE (MART.)', 'ADENOSINE PHOSPHATE [MART.]', 'NSC20264', ""5'-ADENYLIC ACID (USP-RS)"", ""5'-ADENYLIC ACID [USP-RS]"", 'Fosfato de adenosina (INN-Spanish)', ""Phosphate d'adenosine (INN-French)"", ""Adenosine-5'-Monophosphate, Free acid"", '7gpb', '8gpb', 'CAS-61-19-8', 'Adenosine phosphate [USAN:INN:BAN]', ""adenosin-5'-monophosphat"", 'Adenyl (TN)', 'MFCD00005750', 'MFCD00149360', ""Adenosine 5' Phosphate"", 'Adenosin-5-monophosphate', ""Adenosine5'-monophosphate"", ""5'-Phosphate, Adenosine"", 'Adenosine 5 -monophosphate', 'Adenosine Monophosphate (Amp)', 'Muscle adenylate', 'adenosina fosfato', ""5'adenylic acid"", 'Adenosine phosphate (USAN/INN)', '1pyg', '2gsu', ""5'-adenylate"", 'My-beta-Den', '67583-85-1', 'T-ADENYLIC', '1ua4', '1z6s', 'Adenosine 5monophosphate', ""adenosine 5'-phosphates"", ""Adenosine 5'-phosphorate"", 'Prestwick0_000356', 'Prestwick1_000356', 'Prestwick2_000356', 'Prestwick3_000356', 'bmse000005', 'bmse000873', 'bmse000992', 'Epitope ID:137353', 'Adenosine-5-monophosphorate', 'SCHEMBL5588', '5-AMP', ""Adenosine-5'-monophosphorate"", 'BSPBio_000451', 'SPBio_002372', 'BPBio1_000497', 'GTPL2455', ""[3h]adenosine 5'-monophosphate"", 'Adenosine phosphate(Vitamin B8)', 'SCHEMBL18287224', ""5'-ADENYLIC ACID [MI]"", 'BDBM18137', 'CHEBI:22256', 'CHEBI:37096', ""5'-ADENYLIC ACID [FCC]"", 'ADENOSINE PHOSPHATE [INN]', 'C01EB10', '[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate', 'ADENOSINE PHOSPHATE [HSDB]', 'ADENOSINE PHOSPHATE [INCI]', 'ADENOSINE PHOSPHATE [USAN]', 'ADENOSINE PHOSPHATE [VANDF]', '7A8E6D15-9136-44C1-88C9-E1A224638E56', 'AMY30021', 'HY-A0181', 'Tox21_112046', 'ADENOSINE PHOSPHATE [WHO-DD]', 's9366', 'AKOS015833068', 'AKOS015888563', 'Tox21_112046_1', 'CCG-267996', 'DB00131', 'NCGC00163319-02', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', 'AS-11783', 'BP-58695', 'A0158', 'CS-0017523', 'C00020', 'D02769', 'F20323', 'EN300-1700412', ""Adenosine-3(+2')-monophosphoric acid monohydrate*"", 'Q318369', 'J-700145', 'W-105182', ""Adenosine 5'-monophosphate-Agarose, lyophilized powder"", ""Adenosine 5'-monophosphate-Agarose, saline suspension"", 'Z2216887941', '9H-Purin-6-amine, 9-(5-O-phosphono-.beta.-D-ribofuranosyl)-', '9H-purin-6-amine, 9-(5-O-phosphono-beta-D-ribofuranosyl)-', '[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;hydrate', '53624-78-5', ""Adenosine 5'-monophosphate-Agarose, lyophilized powder, Contains lactose stabilizers that must be removed prior to use."", ""5'-adenylic acid"", 'Adenosine monophosphate', '61-19-8']"	347.063084	-2.6720299999999995	both	mcedrug	pluskal_fda_drugs_5005_N5_id
RUDATBOHQWOJDD-UZVSRGJWSA-N	RUDATBOHQWOJDD	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	URSODEOXYCHOLIC ACID	['URSODEOXYCHOLIC ACID', 'ursodiol', '128-13-2', 'Actigall', 'ursodeoxycholate', 'UDCA', 'Ursofalk', 'Ursolvan', 'Ursodesoxycholic acid', 'UrSO', 'Urso Forte', 'Delursan', 'Destolit', 'Litursol', 'Solutrat', 'Ursobilin', 'Ursochol', 'Ursodamor', 'Arsacol', 'Deursil', 'Lyeton', 'Ursacol', 'Cholit-ursan', 'Peptarom', 'Urso DS', '3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid', 'Ursosan', 'Urso 250', 'UDCS', 'Ursocholic acid, deoxy-', '3-alpha,7-beta-Dioxycholanic acid', '7-beta-Hydroxylithocholic acid', 'Acido ursodeoxicolico', 'Ursonorm', 'Acido ursodeossicolico', '3-alpha,7-beta-Dihydroxycholanic acid', 'Acide ursodesoxycholique', 'Acidum ursodeoxycholicum', 'Ursodeoxycholicacid', '3-alpha,7-beta-Dihydroxy-5-beta-cholanoic acid', 'Acido ursodeoxicolico [INN-Spanish]', 'Acidum ursodeoxycholicum [INN-Latin]', 'Acide ursodesoxycholique [INN-French]', 'CCRIS 5502', 'NSC 683769', '(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid', 'EINECS 204-879-3', 'NSC 657950', 'UNII-724L30Y2QR', 'BRN 3219888', '3,7-Dihydroxycholan-24-oic acid', 'CHEBI:9907', '724L30Y2QR', 'Ursodiol [USAN:USP]', 'MFCD00003680', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', 'NSC-683769', 'Ursacholic Acid', '17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3-alpha,7-beta-diol', 'Ursodeoxycholic acid [INN]', 'CHEMBL1551', 'MLS000028461', 'Deoxyursocholic Acid', 'DTXSID6023731', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-', 'C24H40O4', 'EC 204-879-3', '4-10-00-01604 (Beilstein Handbook Reference)', '5-beta-Cholan-24-oic acid, 3-alpha,7-beta-dihydroxy-', 'Ursodiol [USAN]', 'Antigall', 'SMR000058403', 'Urosiol', 'Ursodiol (USAN:USP)', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-beta)-', 'Cholan-24-oic acid, 3,7-dihydroxy-, (3.alpha.,5.beta.,7.beta.)-', 'URSODIOL (USP-RS)', 'URSODIOL [USP-RS]', 'Ursodexycholic Acid', 'Acido ursodeossicolico [Italian]', '(R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', 'URSODIOL (USP MONOGRAPH)', 'URSODIOL [USP MONOGRAPH]', 'Acido ursodeoxicolico (INN-Spanish)', 'URSODEOXYCHOLIC ACID (MART.)', 'URSODEOXYCHOLIC ACID [MART.]', 'Acidum ursodeoxycholicum (INN-Latin)', 'Acide ursodesoxycholique (INN-French)', '3 alpha,7 beta Dihydroxy 5 beta cholan 24 oic Acid', 'Acid, Ursacholic', '7beta-Hydroxylithocholic acid', 'Actigall (TN)', 'Ursodiol (USP)', 'URSODEOXYCHOLIC ACID (EP IMPURITY)', 'URSODEOXYCHOLIC ACID [EP IMPURITY]', 'URSODEOXYCHOLIC ACID (EP MONOGRAPH)', 'URSODEOXYCHOLIC ACID [EP MONOGRAPH]', 'Acid, Deoxyursocholic', 'Acid, Ursodeoxycholic', 'Urso (TN)', 'SR-01000737091', '5beta-Cholanic Acid-3alpha,7beta-diol', '3 alpha,7 beta-Dihydroxy-5 beta-cholan-24-oic Acid', 'Ursodexycholate', 'Paptarom', 'Usodiol', 'Udiliv', 'Ursodesoxycholic acid (UDCA)', 'Desol', 'Urdes', 'Urosdesoxycholate', 'NSC657950', 'NSC683769', '5beta-Cholan-24-oic acid-3alpha,7beta-diol', 'Ursodeoxycholoc acid', 'Ursodiol 200 mg', 'Ursodiol 400 mg', 'Urosdesoxycholic acid', 'Reltone 200 mg', 'Reltone 400 mg', 'URUSA', 'acide ursodeoxycholique', 'acido ursodesossicolico', 'acidum ursodesoxycholicum', 'URSODIOL [INCI]', '3alpha,7beta-Dihydroxy-5beta-cholanic acid', 'URSODIOL [MI]', 'Ursodiol (Actigal Urso)', 'URSODIOL [VANDF]', 'Prestwick0_000958', 'Prestwick1_000958', 'Prestwick2_000958', 'Prestwick3_000958', 'U0030', '7A-Hydroxylithocholic acid', 'U-9000', 'SCHEMBL27200', 'BSPBio_000956', 'cid_31401', 'MLS001066373', 'MLS002548885', 'SPBio_003105', 'Ursodeoxycholic acid, >=99%', 'URSODIOL [ORANGE BOOK]', 'BPBio1_001052', 'DTXCID003731', 'GTPL7104', '7.beta.-Hydroxylithocholic acid', 'Ursodeoxycholic Acid (Ursodiol)', 'BDBM53721', 'A05AA02', '(3alpha,5beta,7beta,8xi)-3,7-dihydroxycholan-24-oic acid', 'HMS1570P18', 'HMS2097P18', 'HMS2233L14', 'HMS3259A13', 'HMS3714P18', 'Ursodeoxycholic acid (JP17/INN)', 'URSODEOXYCHOLIC ACID [JAN]', '3alpha,7beta-dihydroxycholanic acid', '3a,7b-dihydroxy-5b-cholan-24-oate', 'HB4645', 'LMST04010033', 's1643', 'URSODEOXYCHOLIC ACID [WHO-DD]', '5A-Cholan-24-oic acid-3A,7A-diol', 'AKOS015955898', 'CCG-220958', 'CS-1932', 'DB01586', 'KS-5243', 'NC00487', 'SMP2_000012', '3.alpha.,7.beta.-Dihydroxycholanic acid', '3A,7A-Dihydroxy-5A-holan-24-oic acid', '3a,7b-dihydroxy-5b-cholan-24-oic acid', 'NCGC00179363-01', 'NCGC00179363-12', 'AC-18919', 'CAS#128-13-2', 'CPD000058403', 'HY-13771', 'NCI60_028904', 'AB00513977', 'NS00003715', '(3a,5b,7b)-3,7-dihydroxy-cholan-24-oate', '3alpha, 7beta-dihydroxy-5beta-cholanoic acid', '(3a,5b,7b)-3,7-dihydroxycholan-24-oic acid', 'C07880', 'D00734', 'EN300-373707', '((3a,5b,7b)-3,7-Dihydroxycholan-24-oic acid', '(3a,5b,7b)-3,7-dihydroxy-cholan-24-oic acid', 'AB00513977-09', 'AB00513977_10', 'A905413', 'Q241374', '3.alpha.,7.beta.-Dihydroxy-5.beta.-cholanic acid', '3alpha,7beta-DIHYDROXY-5B-CHOLAN-24-OIC ACID', 'J-005566', 'J-650210', 'SR-01000737091-3', 'SR-01000737091-4', 'BRD-K15697815-001-16-2', '3.alpha.,7.beta.-Dihydroxy-5.beta.-cholan-24-oic acid', 'Z2588039022', '3.ALPHA.,7.BETA.-DIHYDROXY-5B-CHOLAN-24-OIC ACID', '5.beta.-Cholan-24-oic acid, 3.alpha.,7.beta.-dihydroxy-', 'Ursodiol, United States Pharmacopeia (USP) Reference Standard', 'Ursodeoxycholic acid, British Pharmacopoeia (BP) Reference Standard', 'Ursodeoxycholic acid, European Pharmacopoeia (EP) Reference Standard', '17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.beta.-diol', '3,7-Dihydroxycholan-24-oic acid-, (3.alpha.,5.beta.,7.beta.)- #', 'Ursodeoxycholic acid, 500 mug/mL in methanol, certified reference material', 'Ursodiol, Pharmaceutical Secondary Standard; Certified Reference Material', 'Ursodeoxycholic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', '(4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', '(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,1.011,1]heptadecan-14-yl]pentanoic acid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid', '(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid', '108609-27-4', '2898-95-5', 'Ursodeoxycholate sodium', 'Sodium Ursodeoxycholate', 'Ursodeoxycholic Acid Sodium Salt', 'YKU915YJNV', 'Ursodeoxycholic acid (sodium)', '2898-95-5 (sodium)', 'Ursodeoxycholic Acid (sodium salt)', 'Cholan-24-oic acid, 3,7-dihydroxy-, sodium salt (1:1), (3alpha,5beta,7beta)-', '103767-93-7', 'ursodeoxycholic acid sodium', 'sodium (R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate', 'sodium;(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate', 'UNII-YKU915YJNV', '3alpha,7beta-Dihydroxy-5beta-cholanic Acid Sodium Salt', 'CHEMBL2028234', 'Ursodeoxycholic Acid, Sodium Salt', 'HY-13771A', 'Cholan-24-oic acid, 3,7-dihydroxy-, monosodium salt, (3alpha,5beta,7beta)-', 'URSODEOXYCHOLATE SODIUM [WHO-DD]', 'AS-80795', 'CS-0023364', 'U0068', '5beta-Cholanic Acid-3alpha,7beta-diol Sodium Salt', 'J-017344', 'Ursodeoxycholate sodium;Ursodiol sodium;UCDA sodium', 'Q27294570', 'Cholan-24-oic acid, 3,7-dihydroxy-, MonosodiuM salt, (3a,5b,7b)-', 'sodium (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate', 'sodium;(4R)-4-[(3R, 5S, 7S, 8R, 9S, 10S, 13R, 14S, 17R)-3, 7-dihydroxy-10, 13-dimethyl-2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 14, 15, 16, 17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate', 'URSODEOXYCHOLIC ACID', 'Ursodeoxycholic acid (sodium)', '2898-95-5']	392.29266	4.477900000000004	negative	mcedrug	pluskal_fda_drugs_5005_N5_id
XWLXKKNPFMNSFA-HGQWONQESA-N	XWLXKKNPFMNSFA	CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21	CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21	Simvastatin acid	['Simvastatin acid', 'Tenivastatin', '121009-77-6', 'Simvastatin hydroxy acid', 'Tenivastatin [INN]', 'Simvastatin carboxylic acid', '(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid', '9L6M5TH46B', 'Simvastatin EP Impurity A', '(3R,5R)-7-((1S,2S,6R,8S,8aR)-8-((2,2-dimethylbutanoyl)oxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3,5-dihydroxyheptanoic acid', 'DIMETHYL-COMPACTIN', 'UNII-9L6M5TH46B', '(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid', '(3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid', 'SCHEMBL110804', 'TENIVASTATIN [WHO-DD]', 'GTPL3037', 'CHEMBL1201391', 'BCBcMAP01_000237', 'BDBM18375', 'DTXSID60880249', 'CHEBI:169041', 'AKOS040746399', 'DB14714', '1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-, (1S-(1alpha(betaS*,deltaS*),2alpha,6beta,8beta,8aalpha))-', 'HY-119695', 'CS-0077843', 'NS00040771', 'SIMVASTATIN IMPURITY A [EP IMPURITY]', 'C21581', 'Q27088960', 'SIMVASTATIN IMPURITY, SIMVASTATIN HYDROXYACID- [USP IMPURITY]', '1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-.beta.,.delta.-dihydroxy-2,6-dimethyl-, (.beta.R,.delta.R,1S,2S,6R,8S,8aR)-', '1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-, (betaR,deltaR,1S,2S,6R,8S,8aR)-', 'Simvastatin ammonium salt', '139893-43-9', 'Tenivastatin ammonium', 'UNII-76RD797JAX', '76RD797JAX', 'EC 604-165-5', 'Simvastatin Hydroxy Acid Ammonium Salt', 'Simvastatin acid (ammonium)', 'Simvastatin Hydroxy Acid, Ammonium Salt', '1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-b,D-dihydroxy-2,6-dimethyl-, monoammonium salt, (br,dr,1S,2S,6R,8S,8aR)- (9ci);', 'Tenivastatin (ammonium)', 'Ammonium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate', 'azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate', 'Simvastatin acid ammonium salt', 'Ammonium simvastatin', 'Simvastatinammoniumsalt', 'Simvastatin Carboxylic Acid Ammonium Salt', '(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-Dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic Acid Ammonium Salt (Tenivastatin Ammonium Salt)', 'SCHEMBL2987588', 'DTXSID60449890', 'FFPDWNBTEIXJJF-OKDJMAGBSA-N', 'HY-119695A', 'CS-0079236', 'NS00078152', 'A885934', 'J-007330', '(3R,5R)-7-((1S,2S,6R,8S,8aR)-8-(2,2-Dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3,5-dihydroxyheptanoate ammonium salt', '(betaR,deltaR,1S,2S,6R,8S,8aR)-8-(2,2-Dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-1-naphthaleneheptanoic Acid Ammonium Salt', '1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-.beta.,.delta.-dihydroxy-2,6-dimethyl-, ammonium salt (1:1), (.beta.R,.delta.R,1S,2S,6R,8S,8aR)-', 'Ammonium (3R,5R)-7-((1S,2S,6R,8S,8aR)-8-((2,2-dimethylbutanoyl)oxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3,5-dihydroxyheptanoate', 'Azane;7-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid', 'Simvastatin acid', 'Simvastatin acid (ammonium)', '139893-43-9']	436.282489	4.105700000000003	both	mcedrug	pluskal_fda_drugs_5005_N5_id
KDNSSKPZBDNJDF-UHFFFAOYSA-N	KDNSSKPZBDNJDF	Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1	Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1	Besifovir	['Besifovir', '441785-25-7', '((1-((2-Amino-9H-purin-9-yl)methyl)cyclopropoxy)methyl)phosphonic acid', 'Besifovir [INN]', 'UNII-4PLG22CQUU', '4PLG22CQUU', '[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid', 'LB80331', '(((1-((2-Amino-9H-purin-9-yl)methyl)cyclopropyl)oxy)methyl)phosphonic acid', 'Phosphonic acid, p-(((1-((2-amino-9H-purin-9-yl)methyl)cyclopropyl)oxy)methyl)-', '((1-((2-Amino-9H-purin-9-yl)methyl)cyclopropoxy)-methyl)phosphonic acid', 'Phosphonic acid, [[[1-[(2-amino-9H-purin-9-yl)methyl]cyclopropyl]oxy]methyl]-', 'PHOSPHONIC ACID, [[[1-[(2-AMINO-9H-PURIN-9-YL)METHYL]CYCLOPROPYL]OXY]METHYL]- (9CI)', 'LB 80331', 'BESIFOVIR [WHO-DD]', 'P-[[[1-[(2-AMINO-9H-PURIN-9-YL)METHYL]CYCLOPROPYL]OXY]METHYL]-PHOSPHONIC ACID', 'CHEMBL329091', 'SCHEMBL2908200', 'KDNSSKPZBDNJDF-UHFFFAOYSA-N', 'DTXSID601027760', '(1-((2-amino-9H-purin-9-yl)methyl)cyclopropoxy)methylphosphonic acid', 's6729', 'AKOS015905102', 'AC-36989', 'HY-19447', 'CS-0015550', 'FT-0653031', 'D96121', 'A826506', 'Q27260336', '[1-[(2-aminopurin-9-yl)methyl]cyclopropoxy]methylphosphonic acid', '({1-[(2-amino-9H-purin-9-yl)methyl]cyclopropyl}oxy)methylphosphonic acid', 'p-((1-((2-amino-9h-purin-9-yl)methyl)cyclopropyl)oxymethyl)phosphonic acid', 'Besifovir', 'Besifovir', '441785-25-7']	299.078341	-0.7161300000000006	both	mcedrug	pluskal_fda_drugs_5005_N5_id
LOVMMUBRQUFEAH-UIEAZXIASA-N	LOVMMUBRQUFEAH	O=C(CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1)OCCCCO[N+](=O)[O-]	O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]	Latanoprostene BUNOD	['Latanoprostene BUNOD', '860005-21-6', 'Vyzulta', 'PF-3187207', 'BOL-303259-X', 'NCX 116', 'NCX-116', 'Vesneo', 'UNII-I6393O0922', 'NCX116', '4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', 'I6393O0922', '4-(Nitrooxy)butyl (5Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoate', 'Latanoprostene BUNOD [INN]', 'Latanoprostene BUNOD [USAN:INN]', 'latanoprosteno bunod', '4-(nitrooxy)butyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate', '4-(Nitrooxy)butyl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate', 'LBN', 'Vyzulta (TN)', 'latanoprostenum bunodum', 'LBNNCX116', 'GTPL9635', 'CHEMBL2364612', 'SCHEMBL12119560', 'LATANOPROSTENE BUNOD [MI]', 'CHEBI:177703', 'Latanoprostene bunod (USAN/INN)', 'DTXSID101027765', 'LATANOPROSTENE BUNOD [USAN]', 'BCP29385', 'LATANOPROSTENE BUNOD [WHO-DD]', 'AKOS040741941', 'DB11660', 'HY-19518', 'LATANOPROSTENE BUNOD [ORANGE BOOK]', 'MS-29434', 'CS-0015617', 'NS00073072', 'D10441', 'G15922', 'EN300-22279970', 'Q27280492', 'Latanoprostene BUNOD', 'Latanoprostene bunod', '860005-21-6']	507.283217	3.7117900000000015	both	mcedrug	pluskal_fda_drugs_5005_N5_id
JNMRHUJNCSQMMB-UHFFFAOYSA-N	JNMRHUJNCSQMMB	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	sulfathiazole	"['sulfathiazole', '72-14-0', 'Sulphathiazole', 'Sulfathiazol', '2-Sulfanilamidothiazole', 'Thiazamide', 'Sulfanilamidothiazole', 'Norsulfazole', 'Norsulfasol', '2-Sulfonamidothiazole', '4-Amino-N-(thiazol-2-yl)benzenesulfonamide', 'Neostrepsan', 'Sulfocerol', 'Thiozamide', 'Sulzol', '2-(Sulfanilylamino)thiazole', 'Formosulfathiazole', 'Sulfathiazolum', 'Azoquimiol', 'Azoseptale', 'Cerazole', 'Chemosept', 'Eleudron', 'Estafilol', 'Norsulfazol', 'Planomide', 'Poliseptil', 'Sanotiazol', 'Septozol', 'Sulfatiazol', 'Thiacoccine', 'Thiasulfol', 'Wintrazole', '2-Sulfanilamidothiazol', 'Cibazol', 'Duatok', 'Dulana', 'Coco-Thiazole', '2-(p-Aminobenzenesulfonamido)thiazole', 'N(1)-2-Thiazolylsulfanilamide', 'Streptosilthiazole', 'Sulfamul', '4-Amino-N-2-thiazolylbenzenesulfonamide', 'Usaf sn-9', 'Cerazol (suspension)', '2-(p-Aminobenzenesulphonamido)thiazole', 'Norsulfazolum', 'Ciba 3714', 'N1-(2-Thiazolyl)sulfanilamide', '4-Amino-N-(1,3-Thiazol-2-Yl)Benzene-1-Sulfonamide', 'Solfatiazolo', 'N1-2-Thiazolylsulfanilamide', 'M&B 760', 'Caswell No. 809B', '4-Amino-N-(1,3-thiazol-2-yl)benzenesulfonamide', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl-', 'Sulfanilamide, N1-2-thiazolyl-', 'RP 2090', 'N(sup 1)-2-Thiazolylsulfanilamide', '2090 R.P.', 'CCRIS 765', 'sulfthiazole', 'CHEBI:9337', '4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide', '2090 rp', 'M+B 760', 'UNII-Y7FKS2XWQH', 'Y7FKS2XWQH', 'HSDB 4380', '2-Sulfathiazole', '4-Amino-N-thiazol-2-yl-benzenesulfonamide', 'Sulfanilamide, N(1)-2-thiazolyl-', 'Sulfathiazol [INN-French]', 'Sulfatiazol [INN-Spanish]', 'EINECS 200-771-5', 'Sulfathiazolum [INN-Latin]', 'NSC 31812', 'NSC-31812', 'Triple sulfa (sulfathiazole)', 'EPA Pesticide Chemical Code 077903', 'NSC 683531', 'NSC-683531', 'Sulfanilamide, N(sup 1)-2-thiazolyl-', 'Sulfathiazole-13C6', 'DTXSID8026068', 'AI3-01050', 'Sodium sulfathiazole', 'CHEMBL437', 'DTXCID606068', ""N'-(2-Thiazolyl)sulfanilamide"", 'Sulfathiazole [USP:INN:BAN]', 'N(sup1)-(2-Thiazolyl)sulfanilamide', 'TRYSUL COMPONENT SULFATHIAZOLE', 'MFCD00005319', 'NSC683531', 'Sulfanilamide, N(sup1)-2-thiazolyl-', 'SULTRIN COMPONENT SULFATHIAZOLE', 'VAGILIA COMPONENT SULFATHIAZOLE', 'CAS-72-14-0', 'GYNE-SULF COMPONENT SULFATHIAZOLE', 'SULFATHIAZOLE COMPONENT OF TRYSUL', 'NCGC00016309-02', 'NCGC00016309-06', 'SULFATHIAZOLE COMPONENT OF SULTRIN', 'SULFATHIAZOLE COMPONENT OF VAGILIA', '4-Amino-N-(2-thiazolyl)benzenesulfonamide', 'Sulfanilamide, N1-4-thiazolin-2-ylidene-', 'SULFATHIAZOLE COMPONENT OF GYNE-SULF', 'Sulfathiazole 100 microg/mL in Acetonitrile', 'Sulfathiazol (INN-French)', 'Sulfatiazol (INN-Spanish)', 'Sulfathiazolum (INN-Latin)', 'SULFATHIAZOLE (MART.)', 'SULFATHIAZOLE [MART.]', 'SULFATHIAZOLE (USP-RS)', 'SULFATHIAZOLE [USP-RS]', 'Sulfathiazole (USP:INN:BAN)', 'Solfatiazolo [DCIT]', 'SULFATHIAZOLE (EP MONOGRAPH)', 'SULFATHIAZOLE [EP MONOGRAPH]', 'SULFATHIAZOLE (USP MONOGRAPH)', 'SULFATHIAZOLE [USP MONOGRAPH]', '2-Sulfanilamidothiazol [German]', 'SR-05000001722', 'sulfatiazolo', 'Sulfathiazole; 4-Amino-N-(thiazol-2-yl)benzenesulfonamide', 'Enterobiocine', 'Sulfavitina', 'Cerazol', 'Sulfaplex', 'YTZ', 'Prestwick_430', 'Spectrum_001000', '4-amino-N-2-thiazolyl Benzenesulfonamide', 'Benzenesulfonamide, 4 amino N 2 thiazolyl', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl', 'Prestwick0_000016', 'Prestwick1_000016', 'Prestwick2_000016', 'Prestwick3_000016', 'Spectrum2_000841', 'Spectrum3_001729', 'Spectrum4_000348', 'Spectrum5_001441', 'Sulfathiazole (USP/INN)', 'N-2-Thiazolylsulfanilamide', 'SULFATHIAZOLE [MI]', 'Epitope ID:122234', 'SULFATHIAZOLE [INN]', 'Cambridge id 5251400', 'cid_5340', 'SULFATHIAZOLE [HSDB]', 'Oprea1_105970', 'Oprea1_297844', 'SCHEMBL94165', 'BSPBio_000051', 'BSPBio_003378', 'KBioGR_000755', 'KBioSS_001480', 'SULFATHIAZOLE [VANDF]', '[(4-Aminophenyl)sulfonyl]-1,3-thiazol-2-ylamine', 'MLS002154174', 'N-1-2-Thiazolylsulfanilamide', 'DivK1c_000560', 'SPECTRUM1500553', 'SPBio_000821', 'SPBio_001972', 'SULFATHIAZOLE [WHO-DD]', 'BPBio1_000057', 'WLN: T5N CSJ BMSWR DZ', 'GTPL12699', 'HMS501L22', 'KBio1_000560', 'KBio2_001480', 'KBio2_004048', 'KBio2_006616', 'KBio3_002598', 'D06BA02', 'J01EB07', 'N(sup1)-2-Thiazolylsulfanilamide', 'NINDS_000560', 'HMS1568C13', 'HMS1921C07', 'HMS2092K09', 'HMS2095C13', 'HMS2259A13', 'HMS3652A03', 'HMS3712C13', 'Pharmakon1600-01500553', 'SULFATHIAZOLE [GREEN BOOK]', 'SULFATHIAZOLE [ORANGE BOOK]', 'AMY33440', 'HY-B0507', 'NSC31812', 'SULFATHIAZOLE (TRIPLE SULFA)', 'Tox21_110363', 'Tox21_202243', 'Tox21_303238', 'BDBM50027796', 'CCG-40296', 'NSC757331', 's3116', '2-(4-Aminobenzenesulfonamido)thiazole', 'AKOS000108630', 'Tox21_110363_1', 'DB06147', 'NSC-757331', 'SDCCGMLS-0065585.P001', 'IDI1_000560', 'N(SUP1)-2-THIAZOYLSULFANILAMIDE', 'NCGC00016309-01', 'NCGC00016309-03', 'NCGC00016309-04', 'NCGC00016309-05', 'NCGC00016309-07', 'NCGC00016309-08', 'NCGC00016309-09', 'NCGC00016309-10', 'NCGC00016309-14', 'NCGC00091133-01', 'NCGC00091133-02', 'NCGC00091133-03', 'NCGC00091133-04', 'NCGC00257187-01', 'NCGC00259792-01', 'AC-12783', 'DS-17245', 'NCI60_002730', 'SMR000017368', 'Pyridine,2-(chloromethyl)-3,4-dimethoxy-', 'SBI-0051527.P004', '4-amino-N-(thiazol-2-yl)-benzenesulfonamide', 'AB00052102', 'BB 0245015', 'FT-0631310', 'NS00000201', 'SW149625-4', '4-[(1,3-Thiazol-2-yl)aminosulfonyl]aniline', 'EN300-18132', 'Sulfathiazole 1000 microg/mL in Acetonitrile', 'Sulfathiazole, analytical standard, >=98.0%', 'D01047', 'D70411', 'AB00052102_14', 'AB00052102_15', 'Q408427', 'Sulfathiazole, VETRANAL(TM), analytical standard', 'TRIPLE SULFA (SULFATHIAZOLE) [ORANGE BOOK]', '4-Amino-N-(1,3-thiazol-2-yl)benzenesulfonamide #', 'Q-201765', 'SR-05000001722-1', 'SR-05000001722-3', 'Sulfathiazole, Antibiotic for Culture Media Use Only', 'BRD-K14705039-001-05-7', 'BRD-K14705039-001-08-1', 'Z57198680', 'F1443-4816', 'Sulfathiazole, European Pharmacopoeia (EP) Reference Standard', 'Sulfathiazole, United States Pharmacopeia (USP) Reference Standard', 'Sulfathiazole sodium', '144-74-1', 'Sulfathiazole sodium salt', 'Sulfathiazole (sodium)', 'PV16N742VM', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl-, monosodium salt', 'DTXSID6051724', 'MFCD00072133', 'Sodium norsulfazole', '4-Amino-N-(2-thiazolyl)benzenesulfonamide sodium salt', 'sodium;(4-aminophenyl)sulfonyl-(1,3-thiazol-2-yl)azanide', 'Sodium sulphathiazole', 'Soluble sulfathiazole', 'Soluthiazomide', 'Sodium 2-sulfanilamidothiazole', 'Monosodium 2-sulfanilamidothiazole', '2-Sulfanilamidothiazole sodium salt', 'EINECS 205-638-5', 'Sulfathiazole sodium [NF]', 'UNII-PV16N742VM', 'AI3-26815', 'N(sup 1)-2-Thiazolylsulfanilamide sodium salt', 'Sodium, (N(sup 1)-2-thiazolylsulfanilamido)-', 'sodium [(4-aminophenyl)sulfonyl](1,3-thiazol-2-yl)azanide', 'Sulfathiazole sodium 5h2o', 'SCHEMBL1639401', 'CHEMBL2107243', 'DTXCID2030279', 'Sulfanilamide, N(sup 1)-2-thiazolyl-, monosodium salt', 'HY-B0507A', 'CHEBI:201399', 'Sulfathiazole sodium salt, >=99%', 'BCP13309', 'Sulfanilamide, N(sup 1)-2-thiazolyl-, N(sup 1)-sodium deriv.', 'Tox21_303846', 's5963', 'SULFATHIAZOLE SODIUM [MART.]', 'SULFATHIAZOLE SODIUM [WHO-DD]', 'AKOS005410678', 'AKOS024307512', 'AKOS032953796', 's12091', 'NCGC00357116-01', 'AS-82169', 'CAS-144-74-1', 'NS00041827', 'sodium (4-aminophenylsulfonyl)(thiazol-2-yl)amide', 'SR-01000883699', 'Sodium((4-aminophenyl)sulfonyl)(thiazol-2-yl)amide', 'SR-01000883699-1', 'W-108149', 'Q27286771', 'Sodium ((4-aminophenyl)sulfonyl)(thiazol-2-yl)amide', 'sodium;(4-aminophenyl)sulonyl-(1,3-thiazol-2-yl)azanide', 'Benzenesulfonamide, 4-amino-N-2-thiazolyl-, sodium salt (1:1)', 'sulfathiazole', 'Sulfathiazole (sodium)', '144-74-1']"	255.013619	0.65687	both	mcedrug	pluskal_fda_drugs_5005_N5_id
BDJRBEYXGGNYIS-UHFFFAOYSA-N	BDJRBEYXGGNYIS	O=C(O)CCCCCCCC(=O)O	O=C(O)CCCCCCCC(=O)O	azelaic acid	"['azelaic acid', 'NONANEDIOIC ACID', '123-99-9', 'Finacea', 'Anchoic acid', 'Azelex', 'Lepargylic acid', '1,7-Heptanedicarboxylic acid', 'Skinoren', '1,9-Nonanedioic acid', 'Heptanedicarboxylic acid', 'n-Nonanedioic acid', 'Emerox 1110', 'Emerox 1144', 'azelate', 'acide azelaique', 'acidum azelaicum', 'Finevin', 'Acido azelaico', 'Azelainic acid', '1,7-Dicarboxyheptane', 'Azelaic acid, technical grade', 'Skinorem', 'ZK 62498', 'ZK-62498', ""Emery's L-110"", 'Acidum azelaicum [Latin]', 'NSC 19493', 'Azelainsaeure', 'Nonandisaeure', '26776-28-3', 'CHEBI:48131', 'UNII-F2VW3D43YT', 'EINECS 204-669-1', 'F2VW3D43YT', 'NSC-19493', 'BRN 1101094', 'DTXSID8021640', 'AI3-06299', 'HSDB 7659', 'NSC19493', 'Water-soluble azelaic acid', 'MLS000069659', 'DTXCID501640', 'EC 204-669-1', '4-02-00-02055 (Beilstein Handbook Reference)', 'MFCD00004432', 'NCGC00014993-07', 'SMR000059164', 'Acidum azelaicum (Latin)', 'Azalaic Acid', 'Acide azelaique [French]', 'Acido azelaico [Spanish]', 'AZELAIC ACID (MART.)', 'AZELAIC ACID [MART.]', 'heptane-1,7-dicarboxylic acid', 'Azelaic acid [USAN:INN]', 'Azelaic', 'CAS-123-99-9', 'Finacea (TN)', 'Azelaic acid 99%', 'Azelex (TN)', 'SR-01000075671', 'Azelaic acid (USAN/INN)', 'Azelaicacidtech', 'Azelainsaure', 'Lepargylate', 'Nonandisaure', 'Anchoate', 'azelaic-acid', 'n-Nonanedioate', 'Acidum acelaicum', 'Finacea Foam', '1tuf', 'Azelaic Acid Gel', '1,9-Nonanedioate', 'SH-441', 'AGN-191861', 'Azelaic acid, 98%', 'AZelaic acid, 99%', 'Spectrum_000057', 'Water-solubleazelaicacid', 'Opera_ID_740', '1,7-Heptanedicarboxylate', 'Spectrum2_000995', 'Spectrum3_000278', 'Spectrum4_000401', 'Spectrum5_001304', 'AZELAIC ACID [MI]', 'Epitope ID:187039', 'A-9800', 'AZELAIC ACID [INN]', 'Lopac-246379', 'SCHEMBL3887', 'AZELAIC ACID [HSDB]', 'AZELAIC ACID [INCI]', 'AZELAIC ACID [USAN]', 'CHEMBL1238', 'Lopac0_000051', 'AZELAIC ACID [VANDF]', 'BSPBio_001756', 'KBioGR_000662', 'KBioSS_000437', 'Nonanedioic acid Azelaic acid', 'MLS001148615', 'BIDD:GT0315', 'DivK1c_000532', 'SPECTRUM1500648', 'SPBio_001089', 'AZELAIC ACID [WHO-DD]', 'GTPL7484', 'HMS501K14', 'KBio1_000532', 'KBio2_000437', 'KBio2_003005', 'KBio2_005573', 'KBio3_001256', 'Azelaic acid, analytical standard', 'D10AX03', 'NINDS_000532', 'HMS1921O11', 'HMS2092E22', 'HMS2234D10', 'HMS3260K03', 'HMS3372J07', 'Pharmakon1600-01500648', 'AZELAIC ACID [ORANGE BOOK]', 'BCP18690', 'HY-B0704', 'Tox21_110063', 'Tox21_201989', 'Tox21_303011', 'Tox21_500051', 'Azelaic acid, technical grade, 80%', 'CCG-40081', 'LMFA01170054', 'NSC757406', 's4550', 'AKOS000120052', 'Tox21_110063_1', 'Azelaic acid, technical, ~85% (GC)', 'Azelaic acid, Vetec(TM) reagent grade', 'DB00548', 'KS-5293', 'LP00051', 'NSC-757406', 'SDCCGMLS-0066619.P001', 'SDCCGMLS-0066619.P033', 'SDCCGSBI-0050040.P004', 'IDI1_000532', 'MLS-0066619', 'NCGC00014993-01', 'NCGC00014993-02', 'NCGC00014993-03', 'NCGC00014993-04', 'NCGC00014993-05', 'NCGC00014993-06', 'NCGC00014993-08', 'NCGC00014993-09', 'NCGC00014993-10', 'NCGC00014993-12', 'NCGC00014993-15', 'NCGC00093565-01', 'NCGC00093565-02', 'NCGC00093565-03', 'NCGC00093565-04', 'NCGC00093565-05', 'NCGC00093565-06', 'NCGC00093565-07', 'NCGC00256508-01', 'NCGC00259538-01', 'NCGC00260736-01', 'BP-27863', 'MLS-0066619.P021', 'SBI-0050040.P003', 'A0561', 'Dicarboxylic acid C9; Nonanedioic acid; AZA', 'EU-0100051', 'NS00011498', 'EN300-18040', 'C08261', 'D03034', 'D70171', 'AB00052140_12', 'Q413504', 'SR-01000075671-1', 'SR-01000075671-4', 'SR-01000075671-6', '0C50D8EC-0DB0-4F24-8EFC-2919E1F0D9BF', 'Z57127532', 'F8889-5093', 'InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13', 'azelaic acid', 'Azelaic acid', '123-99-9']"	188.104859	1.8863	negative	mcedrug	pluskal_fda_drugs_5005_N5_id
LPLVUJXQOOQHMX-QWBHMCJMSA-N	LPLVUJXQOOQHMX	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Glycyrrhizic acid	['Glycyrrhizic acid', 'glycyrrhizin', '1405-86-3', 'Glycyrrhizinic acid', 'Glycyron', 'Glycyrrhetinic acid glycoside', 'potenlini', 'Glizigen', 'glycyrrhizate', 'glyzyrrhizin', '18-beta-Glycyrrhizic acid', 'beta-Glycyrrhizin', '18beta-Glycyrrhizic acid', 'Glycyrrizin', 'Rizinsan K2 A2 (free acid)', 'HSDB 496', 'CHEBI:15939', 'EINECS 215-785-7', 'Glycyrrhizin [JAN]', 'Liquorice', '.beta.-glycyrrhizin', 'NSC 167409', 'NSC 234419', 'NSC-167409', 'NSC-234419', 'UNII-6FO62043WK', 'BRN 0077922', 'CCRIS 8444', 'DTXSID8047006', '6FO62043WK', '18.beta.-glycyrrhizic acid', 'Glycyrrhizinate', 'CHEMBL441687', 'NSC 2800', 'DTXCID6027006', '4-18-00-05156 (Beilstein Handbook Reference)', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20beta-Carboxy-11-oxo-30-norolean-12-en-3beta-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuron osyl-', 'GLYCYRRHIZIN (II)', 'GLYCYRRHIZIN [II]', 'Glycyrrhitin', 'Dermacrin', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', 'GLYCYRRHIZIC ACID (MART.)', 'GLYCYRRHIZIC ACID [MART.]', 'GLYCYRRHIZIC ACID (USP-RS)', 'GLYCYRRHIZIC ACID [USP-RS]', 'NSC167409', 'Glycyram', 'Neo-Umor', 'Acid, Glycyrrhizic', '(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid', 'CAS-1405-86-3', 'Acid, Glycyrrhizinic', '132215-36-2', 'MFCD00065194', 'NSC234419', 'NCGC00183128-01', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', 'ammonium-glycyrrhizinate', 'Glycyrrhizic acid, 2K', 'beta-Glycyrrhizinic acid', 'GLYCYRRHIZIN [HSDB]', 'SCHEMBL17684', 'alpha-D-glucopyranosiduronic acid, (3 beta,20 beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'BIDD:ER0363', 'GLYCYRRHIZIC ACID [MI]', 'GTPL4688', 'GLYCYRRHIZIC ACID [INCI]', 'Glycyrrhizin (Glycyrrhizic Acid)', 'GLYCYRRHIZIC ACID [WHO-DD]', 'HY-N0184', 'Tox21_111520', 'Tox21_113426', 'Tox21_303493', 'BDBM50185127', 'HMDB:0029843', 's2302', 'AKOS015893086', 'AKOS015969345', 'CCG-270511', 'CS-7695', 'DB13751', 'GM-1292', 'NCGC00257455-01', 'NCGC00386162-01', 'NCGC00386162-02', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '1ST40365', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-', 'AS-13001', 'E958', 'G0150', 'NS00008393', 'AB01566834_01', 'EN300-25023649', 'Q418705', 'Q-201172', 'BRD-K83486494-318-01-5', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE)', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE) [DSC]', 'Glycyrrhizic acid, United States Pharmacopeia (USP) Reference Standard', 'Glycyrrhizic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylicacid', '(3.beta.,20.beta.)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-.beta.-1- 7-glucopyranuronosyl-.alpha.-D-glucopyranosiduronic acid', '(3.BETA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-.ALPHA.-D-GLUCOPYRANOSIDURONIC ACID', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20BETA-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3BETA-YL-2-O-BE TA-D-GLUCOPYRANURONOSYL-ALPHA-D-GLUCOPYRANOSIDURONIC ACID', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-', 'Diammonium glycyrrhizinate', '79165-06-3', 'UNII-A9ZZD585U6', 'A9ZZD585U6', 'Glycyrrhizic acid, diammonium salt', '18beta-Glycyrrhizic acid diammonium salt', '53956-04-0', 'Diammonium glycyrrhizinate (JAN)', 'Monoammonium glycyrrhizinate', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;azane', 'DIAMMONIUM GLYCYRRHIZINATE [JAN]', 'alpha-D-Glucopyranosiduronic acid,    (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, ammonium salt (1:2)', 'MFCD00167400', 'Diammonium glycyrrhizate', 'SCHEMBL1073342', 'DTXSID90229561', '18A-DIAMMONIUMGLYCYRRHIZINATE', 'Glycyrrhizin monoammonium salt hydrate', '(+)-DIAMMONIUM GLYCYRRHIZINATE', 'AKOS040732195', 'DIAMMONIUM GLYCYRRHIZINATE [WHO-DD]', 'NS00076450', 'D02028', 'Q27273826', '.ALPHA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-, AMMONIUM SALT (1:2)', '3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid ammonium salt', 'Glycyrrhizic acid', 'Diammonium Glycyrrhizinate', '79165-06-3']	822.403786	2.245600000000003	both	mcedrug	pluskal_fda_drugs_5005_N5_id
WYQPLTPSGFELIB-JTQPXKBDSA-N	WYQPLTPSGFELIB	CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	difluprednate	"['difluprednate', '23674-86-4', 'Durezol', 'DFBA', 'Myser', 'Difluprednato', 'Difluprednatum', 'Epitopic', 'CM 9155', 'UNII-S8A06QG2QE', 'Difluoroprednisolone butyrate acetate', '[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate', 'S8A06QG2QE', 'W 6309', 'DTXSID0046773', 'EINECS 245-815-4', 'W-6309', 'Difluprednatum [INN-Latin]', 'Difluprednato [INN-Spanish]', 'MLS000028663', 'DTXCID8026773', 'CHEBI:31485', 'MFCD00214273', '6alpha,9-Difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate 17-butyrate', '6-alpha,9-alpha-Difluoroprednisolone 17-butyrate 21-acetate', 'SMR000058924', 'Difluprednatum (INN-Latin)', 'Difluprednato (INN-Spanish)', '(6alpha,11beta)-21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dion', '21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione (6alpha,11beta)-', 'DIFLUPREDNATE (MART.)', 'DIFLUPREDNATE [MART.]', '6alpha-9-Difluoroprednisolone 21-acetate 17-butyrate', '6ALPHA,9ALPHA-DIFLUOROPREDNISOLONE 21-ACETATE 17-BUTYRATE', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)-, (6alpha,11beta)-', 'Pregna-1,4-diene-3,20-dione, 6-alpha,9-difluoro-11-beta,17,21-trihydroxy-, 21-acetate, 17-butyrate', 'Durezol (TN)', 'Difluprednate [USAN:INN:JAN]', 'NCGC00168749-01', 'Difluprednate Ophthalmic', 'Opera_ID_1287', 'DIFLUPREDNATE [MI]', 'DIFLUPREDNATE [INN]', 'DIFLUPREDNATE [JAN]', 'SCHEMBL4580', 'DIFLUPREDNATE [USAN]', 'DIFLUPREDNATE [VANDF]', 'MLS001148580', 'MLS001333701', 'st60-1', 'DIFLUPREDNATE [WHO-DD]', 'GTPL7474', 'CHEMBL1201749', 'Difluprednate (JAN/USAN/INN)', 'Difluprednate Ophthalmic Emulsion', 'D07AC19', 'WYQPLTPSGFELIB-JTQPXKBDSA-N', 'HMS2231D18', 'DIFLUPREDNATE [ORANGE BOOK]', '(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetoxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl butyrate', 'Tox21_112628', 's4095', 'AKOS027326853', 'CCG-269762', 'DB06781', 'AS-15800', 'HY-17569', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)-, (6.alpha.,11.beta.)-', 'CAS-23674-86-4', 'D5579', 'NS00050777', 'D01266', 'AB00383058_10', 'EN300-7378069', 'A932746', 'Q736113', 'SR-01000000265', 'Q-101389', 'SR-01000000265-4', '6 alpha-9-difluoroprednisolone 21-acetate 17-butyrate', '6 alpha ,9 alpha -Difluoroprednisolone 21-acetate 17-butyrate', '6alpha,9alpha-Difluoroprednisolone 21-acetate 17-butyrate, >=98%', '""MLS001148580-01!6ALPHA,9ALPHA-DIFLUOROPREDNISOLONE 21-ACETATE 17-BUTYRATE""', '(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate', '(1R,3aS,3bS,5S,9aS,9bR,10S,11aS)-1-[2-(acetyloxy)acetyl]-5,9b-difluoro-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate', 'Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)-, (6a,11b)-', 'difluprednate', 'Difluprednate', '23674-86-4']"	508.22726	3.5195000000000025	both	mcedrug	pluskal_fda_drugs_5005_N6_id
OGWKCGZFUXNPDA-XQKSVPLYSA-N	OGWKCGZFUXNPDA	CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3c(OC)cc4c(c3)C35CCN6CC=CC(CC)(C(OC(C)=O)C(O)(C(=O)OC)C3N4C=O)C65)C2)C1	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C=O)[C@H]65)C2)C1	vincristine	['vincristine', '22-Oxovincaleukoblastine', 'Vinkristin', 'Leurocristine', 'Vincrystine', '57-22-7', 'leucristine', 'vincristin', 'Vincristinum [INN-Latin]', 'Tecnocris', 'Oncovine', 'Vincristina [DCIT]', 'Oncotcs', 'rel-Vincristine', 'Vincristina', 'Vincristinum', 'Vincaleukoblastine, 22-oxo-', 'oncovin (brand name)', 'DTXSID1032278', 'CHEBI:28445', 'NSC-67574', '22-oxo-vincaleukoblastine', 'Farmistin', 'DTXCID9012278', 'Kyocristine', 'Vincristine (INN)', 'CCRIS 5763', 'VIN', 'HSDB 3199', 'NCGC00163700-01', 'NCI-C04864', 'Vincrstine', 'EINECS 200-318-1', 'Vincristinum (INN-Latin)', 'UNII-5J49Q6B70F', '(+)-Vincristine', 'LCR', 'VCR', 'CAS-57-22-7', 'Tecnocris (TN)', '22-Oxovincaleukoblastin', '1217704-92-1', 'Vincasar (1:1 sulfate salt)', 'Oncovin (1:1 sulfate salt)', 'Vincrex (1:1 sulfate salt)', 'Leurocristine;NSC-67574;22-Oxovincaleukoblastine', 'Vincristine (Leurocristine)', 'SCHEMBL3709', 'CHEMBL90555', 'GTPL6785', 'L01CA02', 'OGWKCGZFUXNPDA-XQKSVPLYSA-N', 'HMS2090E19', 'Tox21_112067', 'BDBM50139772', 'Lilly 37231 (1:1 sulfate salt)', 'Tox21_112067_1', 'NCGC00163700-02', 'NCGC00163700-04', 'NCGC00263543-01', 'NCI60_026703', 'SRI-10749-04', 'SRI-10749-05', 'NS00009299', 'C07204', 'D08679', 'Q408977', 'Vincaleukoblastine, 22-oxo- 22-Oxovincaleukoblastine', 'methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate', 'methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate', 'Vincristine (sulfate)', '2068-78-2', 'vincristine', 'Vincristine (sulfate)', '2068-78-2']	824.399644	2.0272200000000025	both	mcedrug	pluskal_fda_drugs_5005_N6_id
UJIDKYTZIQTXPM-UHFFFAOYSA-N	UJIDKYTZIQTXPM	O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1	O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1	Picosulfuric acid	"['Picosulfuric acid', 'Picosulfate', '10040-34-3', '95D580798S', ""Phenol, 4,4'-(2-pyridinylmethylene)bis-, 1,1'-bis(hydrogen sulfate)"", 'Picosulphate', 'sodium-picosulfate', 'UNII-95D580798S', 'PICOSULFATE [VANDF]', 'CHEMBL1741134', 'SCHEMBL18552552', 'DTXSID70143251', '[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate', 'DB09268', 'NS00004849', 'EN300-33245741', '{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonic acid', 'sodium picosulfate', '10040-45-6', 'Picosulfate sodium', 'Laxoberal', 'Laxoberon', 'Sodium picosulphate', 'Evacuol', 'Picolax', 'Neopax', 'Guttalax-Fher', 'Pico-Salax', 'DA-1773', ""4,4'-(2-Picolylidene)bis(phenylsulfuric acid) disodium salt"", 'LA 391', 'Picosulfate sodium anhydrous', 'Sodium picosulfate anhydrous', 'Anhydrous Sodium Picosulfate', 'DA 1773', 'Sodium picosulphate anhydrous', 'Picosulfol', 'DTXSID7048663', 'Guttalax', 'Rapilax', 'CHEBI:32147', ""4,4'-(2-Pyridylmethylene)diphenol bis(hydrogen sulfate) disodium salt"", 'VW106606Y8', 'Laxidogol', 'Evanol', 'Sodium picosulfate 100 microg/mL in Acetonitrile', 'Picosulfate sodium hydrate', 'C18H13NNa2O8S2', 'Picoprep', 'Natrii picosulfas', 'Sodium picosulphate monohydrate', 'Picosulfato sodico', ""Disodium 4,4'-(2-pyridylmethylene)-di(phenyl sulphate);Disodium 4,4'-(2-pyridylmethylene)-di(phenyl sulphate);Sodium picosulfate"", 'Natrii picosulfas [INN-Latin]', 'Picosulfate de sodium', 'LA-391', 'Picosulfato sodico [INN-Spanish]', 'NCGC00182711-01', 'Picosulfate de sodium [INN-French]', 'Sodium Picosulfate [INN:BAN:JAN]', 'EINECS 233-120-9', '2-Picolylidenebis(p-phenyl sodium sulfate)', 'Natriumpicosulfat', 'UNII-VW106606Y8', 'Guttalax;Laxoberon', ""Disodium 4,4'-disulfoxydiphenyl-(2-pyridyl)methane"", 'Picosulfate sodium salt', '4-methyl-2-pentenoicacid', ""4,4'-(2-Pyridylmethylene)diphenolbis(hydrogen sulfate) (ester) disodium salt"", ""4,4'-(2-Pyridinylmethylene)bisphenol bis(hydrogen sulfate) (ester) disodium salt"", 'SCHEMBL346436', 'PICOSULFATE SODIUM [MI]', '1ST11192Na', 'CHEMBL1697768', 'DTXCID0028589', 'SODIUM PICOSULFATE [INN]', 'GOZDTZWAMGHLDY-UHFFFAOYSA-L', 'Picosulfate for system suitability', 'HMS3652K17', 'BCP11522', 'Tox21_113026', 'MFCD00867640', 's4020', ""4,4'-(2-Pyridinylmethylene)bisphenol 1,1'-Bis(hydrogen sulfate) Sodium Salt"", 'AKOS030632777', 'disodium;[4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate', ""Phenol, 4,4'-(2-pyridylmethylene)bis-, bis(hydrogen sulfate), disodium salt"", 'CCG-269559', 'AC-31735', 'AS-15785', 'CAS-10040-45-6', 'FT-0673898', 'NS00078064', 'S0936', 'SW219183-1', 'C71029', 'Q410265', 'sodium (pyridin-2-ylmethylene)bis(4,1-phenylene) bis(sulfate)', ""Sodium 4,4'-(pyridin-2-ylmethylene)bis(4,1-phenylene) disulfate"", ""4,4'-(2-PYRIDYLMETHYLENE)DIPHENOL BIS(HYDROGEN SULPHATE) DISODIUM SALT"", 'Picosulfuric acid', 'Sodium Picosulfate', '10040-45-6']"	437.023908	1.5360500000000004	negative	mcedrug	pluskal_fda_drugs_5005_N6_id
IKQCSJBQLWJEPU-UHFFFAOYSA-N	IKQCSJBQLWJEPU	O=S(=O)(O)c1c(O)ccc(O)c1	O=S(=O)(O)c1c(O)ccc(O)c1	Dobesilic acid	['Dobesilic acid', '2,5-Dihydroxybenzenesulfonic Acid', '88-46-0', '2,5-Dihydroxybenzenesulphonic acid', 'Dobesilate', 'Hydroquinone sulfonic acid', 'UNII-TO0PAT081I', 'TO0PAT081I', 'CHEBI:71157', 'Benzenesulfonic acid,2,5-dihydroxy-', 'EINECS 201-833-4', 'DTXSID8045014', 'HYDSULFOP', 'Prestwick0_001015', 'Prestwick1_001015', 'Prestwick2_001015', 'Prestwick3_001015', 'Dobesilic acid [WHO-DD]', 'BSPBio_001169', '2,5-Dihydroxybenzenesulfonate', 'SCHEMBL232087', 'SPBio_003040', 'BPBio1_001287', 'CHEMBL1232131', 'DTXCID6025014', '2,5 dihydroxybenzenesulfonic acid', '2,5-dihydroxybenzene sulphonic acid', '2,5-dihydroxy benzene sulfonic acid', 'AKOS006319262', 'DB13529', 'NCGC00017041-05', 'AB00514700', 'NS00008922', 'Dobesilic acid (sold as CALCIUM DOBESILATE', 'AB00514700_02', 'Q27139347', 'CALCIUM DOBESILATE', '20123-80-2', 'Dexium', 'Dobesilate calcium', 'Calcium 2,5-dihydroxybenzenesulfonate', 'Rasexinium', 'Toraxine', 'Doxium', 'Nugatex', 'Calcii dobesilas', 'Dobesilato calcico', 'Hydroquinone calcium sulfonate', 'Doxi-OM', 'Benzenesulfonic acid, 2,5-dihydroxy-, calcium salt (2:1)', 'Dobesilate de calcium', 'Dobesilato calcio', 'Calcium hydrochinonsulfonat', 'Calcium Dobesilate [INN]', 'Dobesilato di calcio', '205 E', 'CALCIUM DOXYBENSYLATE', 'EINECS 243-531-5', '2,5-Dihydroxybenzenesulfonic acid calcium salt', 'Calcii dobesilas [INN-Latin]', 'Calcium bis(2,5-dihydroxybenzolsulfonat)', 'Dobesilato calcio [INN-Spanish]', 'UNII-5921X1560Q', 'Dobesilate de calcium [INN-French]', '205-E', '5921X1560Q', 'DTXSID60173946', 'Benzenesulfonic acid, 2,5-dihydroxy-, calcium salt', '2,5-Dihydroxybenzenesulfonic acid calcium salt (2:1)', 'Calcium dobesilate (INN)', 'CALCIUM 2,5-DIHYDROXYBENZENESULPHONATE', 'Calcii dobesilas (INN-Latin)', 'calcium bis(2,5-dihydroxybenzenesulfonate)', 'Dobesilato calcio (INN-Spanish)', 'Calciumdobesilate', 'Dobesilate de calcium (INN-French)', 'Dobesilato di calcio [DCIT]', 'Calcium Dobesilate Mnohydrate', 'calcio dobesilato', 'Calcium, Dobesilate', 'Dobesilate, Calcium', 'dobesilato de calcio', 'Doxium (TN)', 'Calcium Dobesilate,(S)', 'SCHEMBL148396', 'DOBESILATE CALCIUM [MI]', 'CHEMBL2106191', 'DTXCID0096437', 'EXO-2-AMINONORBORNANE99', 'C05BX01', 'BCP13786', 'CALCIUM DOBESILATE [WHO-DD]', 'AKOS005267175', 'Dobesilate Calcium, >=98% (HPLC)', 'calcium 2,5-bis(oxidanyl)benzenesulfonate', 'HY-111603', 'C2789', 'CS-0088365', 'NS00093497', '2,5-Dihydroxybenzenesulfonic acid, calcium salt', 'D07427', 'D70205', 'A814261', 'J-013032', 'Q5018825', 'Dobesilic acid', 'Calcium dobesilate', '20123-80-2']	189.993594	-0.6883300000000001	negative	mcedrug	pluskal_fda_drugs_5005_N6_id
ZDASUJMDVPTNTF-UHFFFAOYSA-N	ZDASUJMDVPTNTF	Oc1c(Br)cc(Br)c2cccnc12	Oc1c(Br)cc(Br)c2cccnc12	broxyquinoline	['broxyquinoline', '5,7-Dibromoquinolin-8-ol', '521-74-4', '5,7-Dibromo-8-hydroxyquinoline', '5,7-Dibromo-8-quinolinol', 'Dibromoxin', 'Broxyquinolin', 'Dibromoxine', 'Dibromoxyquinoline', 'Broxiquinoline', 'Dibromoquin', 'Fenilor', 'Broxykinolin', 'Dibromoksin', 'Paramiba', 'Brodiar', 'Colepur', 'Colipar', '5,7-Dibromooxine', 'Paramibe', 'Broxichinolinum', '8-QUINOLINOL, 5,7-DIBROMO-', 'Dibromohydroxyquinoline', 'Bromoxine', 'Starogyn', 'NSC 1810', 'NSC-1810', 'MFCD00006785', 'MLS002207288', 'UK4C618C8T', 'DTXSID9045849', 'NSC1810', 'Broxyquinoline (INN)', 'NCGC00094815-01', 'Brossichinolina', 'Broxyquinolinum', 'SMR000054336', 'Broxyquinoline 100 microg/mL in Acetonitrile', 'BROXYQUINOLINE [INN]', 'DTXCID7025849', 'Broxiquinolina', 'Brossichinolina [DCIT]', 'Broxyquinoline [INN:DCF]', 'Broxyquinolinum [INN-Latin]', 'CAS-521-74-4', 'Broxiquinolina [INN-Spanish]', 'UCB 5055', 'EINECS 208-317-8', 'BRN 0153624', 'UNII-UK4C618C8T', 'Intensopan', 'AI3-19529', 'Starogyn (TN)', '5,7-Dibromo-oxine', 'Spectrum_000760', 'Spectrum2_000944', 'Spectrum3_000575', 'Spectrum4_000387', 'Spectrum5_001463', '8-Quinolinol,7-dibromo-', 'Probes1_000369', 'Probes2_000040', 'BROXYQUINOLINE [MI]', 'cid_2453', 'NCIOpen2_009022', '5,7-dibromo-quinolin-8-ol', 'Oprea1_209922', 'BSPBio_001990', 'KBioGR_000913', 'KBioSS_001240', '5-21-03-00290 (Beilstein Handbook Reference)', 'DivK1c_000776', 'SCHEMBL115293', 'SPECTRUM1500623', 'SPBio_000908', 'BROXYQUINOLINE [MART.]', 'CHEMBL223448', 'BROXYQUINOLINE [WHO-DD]', 'BDBM76301', 'HMS502G18', 'KBio1_000776', 'KBio2_001240', 'KBio2_003808', 'KBio2_006376', 'KBio3_001490', '5,7-bis(bromanyl)quinolin-8-ol', 'CHEBI:109543', 'NINDS_000776', 'HMS1921K19', 'HMS3652L09', 'Pharmakon1600-01500623', 'AMY18082', 'HY-B1212', 'Tox21_111338', 'AC7858', 'CCG-40333', 'NSC757389', 's4195', 'AKOS000119895', 'AKOS005489208', 'Tox21_111338_1', 'AC-4821', 'CS-4839', 'DB13536', 'NSC-757389', '5,7-Dibromo-8-hydroxyquinoline, 98%', 'IDI1_000776', 'NCGC00094815-02', 'NCGC00094815-03', 'NCGC00094815-05', 'AS-58136', 'SY036132', 'SBI-0051561.P002', 'A7662', 'D0208', 'NS00001604', 'SW219614-1', 'EN300-21309', 'D07109', 'AB00052129-04', 'AB00052129_07', 'AB00052129_08', 'AG-690/03055006', 'SR-01000872768', 'Q4976946', 'SR-01000872768-1', 'W-105847', 'Z104495270', 'broxyquinoline', 'Broxyquinoline', '521-74-4']	300.873788	2.5745700000000014	positive	mcedrug	pluskal_fda_drugs_5005_N6_id
UDMBCSSLTHHNCD-KQYNXXCUSA-N	UDMBCSSLTHHNCD	Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	5'-adenylic acid	"[""5'-adenylic acid"", ""adenosine 5'-monophosphate"", 'Adenosine monophosphate', 'adenosine phosphate', '61-19-8', 'adenylic acid', ""adenosine 5'-phosphate"", ""5'-AMP"", 'adenylate', 'Phosphentaside', 'Adenovite', 'Cardiomone', 'Phosaden', 'Phosphaden', 'Lycedan', 'AMP', ""Adenosine-5'-monophosphate"", 'Vitamin B8', 'My-B-Den', 'Myoston', 'Monophosphadenine', ""5'-adenosine monophosphate"", 'Muskeladenylsaeure', 'AMP (nucleotide)', 'Ergadenylic acid', 'Muscle adenylic acid', 'a-5mp', 'Adenosini phosphas', ""Adenosine 5'-(dihydrogen phosphate)"", 'Adenyl', 'Fosfato de adenosina', ""Adenosine-5'-monophosphoric acid"", ""Adenosine 5'-phosphoric acid"", ""Phosphate d'adenosine"", 'PAdo', 'adenosine-monophosphate', ""adenosine-5'P"", 'Adenosine-5-monophosphoric acid', 'Muskeladenosin-phosphorsaeure', 'Adenylic acid (VAN)', ""Ado5'P"", ""Adenosine 5'-monophosphoric acid"", 'adenosine-phosphate', ""5'-O-phosphonoadenosine"", 'A5MP', 'AMP (VAN)', 'NSC-20264', 'Adenosini phosphas [INN-Latin]', 'Adenosine, mono(dihydrogen phosphate) (ester)', 'HSDB 3281', 'A 5MP', 'Fosfato de adenosina [INN-Spanish]', ""Phosphate d'adenosine [INN-French]"", 'CHEBI:16027', 'BRN 0054612', 'EINECS 200-500-0', 'NSC 20264', 'UNII-415SHH325A', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate', 'DTXSID5022560', '415SHH325A', '((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate', 'Adenosine phosphate [USAN:BAN:INN]', ""Adenosine 5' monophosphate"", 'CHEMBL752', '{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid', 'DTXCID002560', 'Adenosine 5-Monophosphate', '4-26-00-03615 (Beilstein Handbook Reference)', 'NCGC00163319-01', 'NCGC00163319-03', ""ADENOSINE 5'-(DIHYDROGEN PHOSPHATE)."", '136920-07-5', '122768-03-0', 'Adenosini phosphas (INN-Latin)', 'Adenosine-5-phosphate', 'ADENOSINE PHOSPHATE (MART.)', 'ADENOSINE PHOSPHATE [MART.]', 'NSC20264', ""5'-ADENYLIC ACID (USP-RS)"", ""5'-ADENYLIC ACID [USP-RS]"", 'Fosfato de adenosina (INN-Spanish)', ""Phosphate d'adenosine (INN-French)"", ""Adenosine-5'-Monophosphate, Free acid"", '7gpb', '8gpb', 'CAS-61-19-8', 'Adenosine phosphate [USAN:INN:BAN]', ""adenosin-5'-monophosphat"", 'Adenyl (TN)', 'MFCD00005750', 'MFCD00149360', ""Adenosine 5' Phosphate"", 'Adenosin-5-monophosphate', ""Adenosine5'-monophosphate"", ""5'-Phosphate, Adenosine"", 'Adenosine 5 -monophosphate', 'Adenosine Monophosphate (Amp)', 'Muscle adenylate', 'adenosina fosfato', ""5'adenylic acid"", 'Adenosine phosphate (USAN/INN)', '1pyg', '2gsu', ""5'-adenylate"", 'My-beta-Den', '67583-85-1', 'T-ADENYLIC', '1ua4', '1z6s', 'Adenosine 5monophosphate', ""adenosine 5'-phosphates"", ""Adenosine 5'-phosphorate"", 'Prestwick0_000356', 'Prestwick1_000356', 'Prestwick2_000356', 'Prestwick3_000356', 'bmse000005', 'bmse000873', 'bmse000992', 'Epitope ID:137353', 'Adenosine-5-monophosphorate', 'SCHEMBL5588', '5-AMP', ""Adenosine-5'-monophosphorate"", 'BSPBio_000451', 'SPBio_002372', 'BPBio1_000497', 'GTPL2455', ""[3h]adenosine 5'-monophosphate"", 'Adenosine phosphate(Vitamin B8)', 'SCHEMBL18287224', ""5'-ADENYLIC ACID [MI]"", 'BDBM18137', 'CHEBI:22256', 'CHEBI:37096', ""5'-ADENYLIC ACID [FCC]"", 'ADENOSINE PHOSPHATE [INN]', 'C01EB10', '[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate', 'ADENOSINE PHOSPHATE [HSDB]', 'ADENOSINE PHOSPHATE [INCI]', 'ADENOSINE PHOSPHATE [USAN]', 'ADENOSINE PHOSPHATE [VANDF]', '7A8E6D15-9136-44C1-88C9-E1A224638E56', 'AMY30021', 'HY-A0181', 'Tox21_112046', 'ADENOSINE PHOSPHATE [WHO-DD]', 's9366', 'AKOS015833068', 'AKOS015888563', 'Tox21_112046_1', 'CCG-267996', 'DB00131', 'NCGC00163319-02', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate', 'AS-11783', 'BP-58695', 'A0158', 'CS-0017523', 'C00020', 'D02769', 'F20323', 'EN300-1700412', ""Adenosine-3(+2')-monophosphoric acid monohydrate*"", 'Q318369', 'J-700145', 'W-105182', ""Adenosine 5'-monophosphate-Agarose, lyophilized powder"", ""Adenosine 5'-monophosphate-Agarose, saline suspension"", 'Z2216887941', '9H-Purin-6-amine, 9-(5-O-phosphono-.beta.-D-ribofuranosyl)-', '9H-purin-6-amine, 9-(5-O-phosphono-beta-D-ribofuranosyl)-', '[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;hydrate', '53624-78-5', ""Adenosine 5'-monophosphate-Agarose, lyophilized powder, Contains lactose stabilizers that must be removed prior to use."", ""Adenosine 5'-monophosphate monohydrate"", '18422-05-4', ""5'-AMP monohydrate"", ""5'-Adenylic acid, hydrate (1:1)"", '((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate hydrate', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate', 'Adenosine-5-monophosphate', ""Adenosine 5'-monophosphate monohydrate; 5'-Adenylic acid;5'-AMP"", 'Prestwick_546', ""Adenosine-5'-monophosphate monohydrate"", 'MLS001306420', 'SCHEMBL968911', 'CHEMBL1315633', 'HY-A0181A', 'DTXSID00939806', 'CHEBI:181427', ""adenosine-5'-phosphate monohydrate"", 'HMS1569G13', 'HMS2096G13', 'HMS2232G19', 'HMS3713G13', ""A-5'-P"", 'Adenosine 5-monophosphate monohydrate', 's5284', 'AKOS025310791', 'CCG-220356', 'CS-8159', 'SMR000718790', 'from yeast, inverted exclamation markY97%', 'F85584', 'A812845', 'SR-01000837507', 'SR-01000837507-2', ""Adenosine 5'-monophosphate monohydrate, from yeast, >=97%"", ""Adenosine 5'-monophosphate monohydrate, from yeast, >=99%"", '9-(5-O-Phosphonopentofuranosyl)-9H-purin-6-amine--water (1/1)', ""5'-adenylic acid"", ""Adenosine 5'-monophosphate monohydrate"", '18422-05-4']"	347.063084	-2.6720299999999995	both	mcedrug	pluskal_fda_drugs_5005_N6_id
KXGVEGMKQFWNSR-LLQZFEROSA-N	KXGVEGMKQFWNSR	CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	DEOXYCHOLIC ACID	['DEOXYCHOLIC ACID', '83-44-3', 'deoxycholate', 'Desoxycholic acid', 'Cholerebic', 'Cholorebic', 'Choleic acid', 'Degalol', 'Deoxycholatic acid', 'Droxolan', 'Pyrochol', 'Septochol', 'Desoxycholsaeure', '7alpha-Deoxycholic acid', '3alpha,12alpha-Dihydroxy-5beta-cholanic acid', 'Cholic acid, deoxy-', 'Dihydroxycholanoic acid', '7-Deoxycholic acid', 'ATX-101', 'Deoxy cholic acid', '3,12-Dihydroxycholanic acid', '(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid', 'Kybella', '5-beta-Deoxycholic acid', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid', 'Desoxycholic acid [NF]', 'Desoxycholsaeure [German]', 'NSC 8797', 'NSC-8797', 'UNII-005990WHZZ', 'CCRIS 1627', 'DWJ211', 'HSDB 293', 'CHEBI:28834', 'DWJ-211', 'NSC8797', '005990WHZZ', 'EINECS 201-478-5', 'ATX-101 (DEOXYCHOLIC ACID)', 'MFCD00003673', '(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid', '(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '7.alpha.-Deoxycholic acid', '3-alpha,12-alpha-Dihydroxy-5-beta-cholanoic acid', '3-alpha,12-alpha-Dihydroxycholansaeure', 'BRN 3219882', '5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-', '3.alpha.,12.alpha.-Dihydroxycholanic acid', 'Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta,12alpha)-', 'DTXSID0042662', '3,12-Dihydroxycholan-24-oic acid, (3alpha,5beta,12alpha)-', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-', '3-alpha,12-alpha-Dihydroxycholansaeure [German]', '17-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol', '4-10-00-01608 (Beilstein Handbook Reference)', 'l7-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol', '3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid', '5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)-', 'Desoxycholsaure', 'DEOXYCHOLIC ACID (II)', 'DEOXYCHOLIC ACID [II]', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanic acid', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanoic acid', '3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid', 'DEOXYCHOLIC ACID (USP-RS)', 'DEOXYCHOLIC ACID [USP-RS]', '17.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3.alpha.,12.alpha.-diol', 'DEOXYCHOLIC ACID (EP IMPURITY)', 'DEOXYCHOLIC ACID [EP IMPURITY]', 'DEOXYCHOLIC ACID (USP MONOGRAPH)', 'DEOXYCHOLIC ACID [USP MONOGRAPH]', 'ATX 101', 'DXC', 'SMR000112166', 'URSODEOXYCHOLIC ACID IMPURITY E (EP IMPURITY)', 'URSODEOXYCHOLIC ACID IMPURITY E [EP IMPURITY]', 'Cholanoic Acid;Desoxycholic acid', 'Deoxycholatate', 'de-oxycholate', 'deoxy-Cholate', 'Deoxycholic acid [USAN:INN]', 'deoxycholic-acid', 'ATX101', '5b-Deoxycholate', '3alpha', '7-Deoxycholate', '3alpha,12alpha-Dihydroxycholanic acid', 'acido desoxicolico', 'Deoxycholic Acidc', 'deoxy-Cholic acid', 'acide desoxycholique', 'acidum deoxycholicum', '(4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta(a)phenanthren-17-yl)Pentanoic Acid', 'Kybella (TN)', '5b-Deoxycholic acid', '7-Desoxycholic acid', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-', '1e3v', 'Deoxycholic acid [INN]', 'Spectrum5_002007', 'bmse000833', 'SCHEMBL4300', 'Deoxycholic acid (NF/INN)', 'BIDD:PXR0198', 'GTPL610', 'MLS001066423', 'MLS001306460', 'DEOXYCHOLIC ACID [MI]', 'CHEMBL406393', 'DEOXYCHOLIC ACID [HSDB]', 'DEOXYCHOLIC ACID [INCI]', 'DEOXYCHOLIC ACID [USAN]', 'DESOXYCHOLIC ACID [FCC]', '5b-Cholanic acid-3a,12a-diol', 'DTXCID8022662', 'D11AX24', 'DESOXYCHOLIC ACID [VANDF]', 'DEOXYCHOLIC ACID [WHO-DD]', 'HMS2270H22', 'HY-N0593', 'Deoxycholic acid, >=98% (HPLC)', 'BDBM50375599', 'Deoxycholic acid, >=99.0% (T)', 'LMST04010040', 's4689', 'AKOS005622617', 'DEOXYCHOLIC ACID [ORANGE BOOK]', 'CCG-268565', 'CS-7613', 'DB03619', 'AS-13233', 'BP-13275', 'NCI60_041946', '3-.alpha.,12-.alpha.-Dihydroxycholansaeure', 'Deoxycholic acid, BioXtra, >=98% (HPLC)', 'NS00014820', '3alpha,12alpha-Dihydroxy-5beta-cholanoic acid', 'C04483', 'D10781', 'D85117', 'EN300-108204', 'Q425680', 'SR-01000765601', '5.beta.-Cholan-24-oic acid,12.alpha.-dihydroxy-', 'SR-01000765601-2', '3I+/-,12I+/--Dihydroxy-5I(2)-cholansA currencyure', '(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-oic Acid', 'Z1416203075', 'Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta, 12alpha)-', '5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy-', '3,12-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,12.alpha.)- #', '3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid (Deoxycholic Acid)', 'Cholan-24-oic acid,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-', 'Deoxycholic acid, 500 mug/mL in methanol, certified reference material', '(3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid', '17-BETA-(1-METHYL-3-CARBOXYPROPYL)-ETIOCHOLANE-3-ALPHA, 12-ALPHA-DIOL', 'Cholan-24-oic acid, 3,12-dihydroxy-, (3-.alpha., 5-.beta.,12-.alpha.)-', 'Deoxycholic Acid (Desoxycholic Acid), United States Pharmacopeia (USP) Reference Standard', 'l7-.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3-.alpha.,12-.alpha.-diol', '(4R)-4-((3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid', '(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid', 'DEOXYCHOLIC ACID', 'Deoxycholic acid', '83-44-3']	392.29266	4.477900000000005	negative	mcedrug	pluskal_fda_drugs_5005_N6_id
SOYCMDCMZDHQFP-UHFFFAOYSA-N	SOYCMDCMZDHQFP	Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1	Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1	Amfenac	['Amfenac', '51579-82-9', '2-(2-amino-3-benzoylphenyl)acetic acid', 'Amfenaco', 'Amfenacum', '(2-Amino-3-benzoylphenyl)acetic acid', '(2-Amino-3-benzoylphenyl)essigsaeure', 'CHEBI:75915', 'NSC-309467', '28O5C1J38A', 'Amfenac (INN)', 'AMFENAC [INN]', 'AHR-5850D', 'Amfenac [INN:BAN]', 'Amfenacum [INN-Latin]', '2-Amino-3-Benzoylphenylacetic Acid', 'Amfenaco [INN-Spanish]', 'UNII-28O5C1J38A', 'Fenazox (Japan)', '2-amino-3-benzoylbenzeneacetic acid', 'NSC 309467', 'AMFENAC [MI]', 'AMFENAC [WHO-DD]', 'SCHEMBL24249', 'CHEMBL25146', 'GTPL7565', 'DTXSID90199533', 'SOYCMDCMZDHQFP-UHFFFAOYSA-N', 'BDBM50225110', 'MFCD00866133', 'NSC309467', 'AKOS022183018', '2-(2-amino-3-benzoylphenyl)aceticacid', 'SY265113', '2-[2-amino-3-(benzoyl)phenyl]acetic acid', 'FT-0764816', 'NS00040651', 'D07443', 'SR-01000944946', 'Q4745976', 'SR-01000944946-1', 'Amfenac (Sodium Hydrate)', '61618-27-7', 'Amfenac', 'Amfenac (Sodium Hydrate)', '61618-27-7']	255.089543	1.58216	positive	mcedrug	pluskal_fda_drugs_5005_N6_id
VSJKWCGYPAHWDS-FQEVSTJZSA-N	VSJKWCGYPAHWDS	CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O	camptothecin	"['camptothecin', '7689-03-4', 'Camptothecine', '(S)-(+)-Camptothecin', 'Campathecin', '(+)-Camptothecin', '(+)-Camptothecine', 'd-Camptothecin', '20(S)-Camptothecine', '21,22-Secocamptothecin-21-oic acid lactone', 'NSC94600', 'Camptothecine (S,+)', 'CHEMBL65', ""(S)-4-ethyl-4-hydroxy-1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'NSC-94600', ""(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'MLS000766223', 'XT3Z54Z28A', 'CHEBI:27656', 'MFCD00081076', '(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione', 'NSC 100880', '(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione', '(S)-Camptothecin', ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (4S)-"", ""1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (S)-"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (4S)-"", '20(S)-Camptothecin', '4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIBENZO[B,H]FLUORENE-3,13-DIONE', 'SR-01000075798', 'SR-01000597379', 'd-camptothecine', '(s)-camptothecine', 'Camptothecin,(S)', ""(4S)-4-ETHYL-4-HYDROXY-1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE"", ""(S)-4-ethyl-4-hydroxy-1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione"", ""(S)-4-Ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-(4H,12H)-dione"", ""1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (S)-"", 'Prestwick_102', '(+)-Camptothecin;', 'Camptothecine (8CI)', 'Spectrum_000299', 'Tocris-1100', 'SpecPlus_000712', 'Prestwick0_000200', 'Prestwick1_000200', 'Prestwick2_000200', 'Prestwick3_000200', 'Spectrum2_000903', 'Spectrum3_001203', 'Spectrum4_000738', 'Spectrum5_001126', 'CAMPTOTHECIN [MI]', 'Lopac-C-9911', 'SCHEMBL6038', 'UNII-XT3Z54Z28A', 'Lopac0_000341', 'BSPBio_000159', 'BSPBio_002586', 'KBioGR_001036', 'KBioSS_000779', 'KBioSS_002283', 'cid_24360', 'CAMPTOTHECIN [WHO-DD]', 'DivK1c_000826', 'DivK1c_006808', 'SPECTRUM1502232', 'SPBio_000746', 'SPBio_002080', 'BPBio1_000175', 'CCRIS 8162', 'DTXSID0030956', 'HMS502J08', 'KBio1_000826', 'KBio1_001752', 'KBio2_000779', 'KBio2_003347', 'KBio2_005915', 'KBio3_002086', ""4-Ethyl-4-hydroxy-1H-pyrano-[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'NINDS_000826', 'Bio1_000400', 'Bio1_000889', 'Bio1_001378', 'HMS1568H21', 'HMS1921N08', 'HMS2089F08', 'HMS2095H21', 'HMS3261E03', 'HMS3414J17', 'HMS3654D13', 'HMS3678J15', 'HMS3712H21', ""(S)-4-Ethyl-4-hydroxy-1H-pyrano-[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione"", 'BCP02857', 'Tox21_500341', 'AC-202', 'BDBM50008923', 'CCG-40255', 'GR-301', 'NSC 94600', 's1288', 'AKOS004119861', 'CS-1049', 'DB04690', 'KS-5235', 'LP00341', 'SDCCGMLS-0066688.P001', 'SDCCGSBI-0050329.P003', 'BRN 0631069', 'CAS-2114454', 'IDI1_000826', 'NCGC00015290-01', 'NCGC00016994-01', 'NCGC00016994-02', 'NCGC00016994-03', 'NCGC00016994-04', 'NCGC00016994-05', 'NCGC00016994-06', 'NCGC00016994-07', 'NCGC00016994-08', 'NCGC00016994-09', 'NCGC00016994-10', 'NCGC00016994-11', 'NCGC00016994-12', 'NCGC00016994-16', 'NCGC00016994-29', 'NCGC00024997-01', 'NCGC00024997-02', 'NCGC00024997-03', 'NCGC00024997-04', 'NCGC00024997-05', 'NCGC00024997-06', 'NCGC00178592-01', 'NCGC00178592-02', 'NCGC00261026-01', '1ST40312', 'HY-16560', 'NCI60_042105', 'SMR000445686', 'SY010324', 'AI3-62475', 'EU-0100341', 'NS00011856', 'SW196414-3', 'C 9911', 'C01897', 'M01564', 'AB00052452-08', 'AB00052452-09', 'AB00052452_10', 'EN300-1725804', '(S)-(+)-Camptothecin, >=90% (HPLC), powder', 'A838882', 'Q419964', 'Q-200785', 'SR-01000075798-1', 'SR-01000075798-4', 'SR-01000597379-1', 'SR-01000597379-3', 'BRD-K37890730-001-09-4', 'BRD-K37890730-001-10-2', 'Z1741982070', '(S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]florene-3,13-dione', '(S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione', '4-Ethyl-4-hydroxy-1H-pyrano-[3,4:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione', '4-Ethyl-4-hydroxy-1H-pyrano-[3[,4[:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione', '(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione', ""(S)-4-Ethyl-4-hydroxy-1H-pyrano-[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione;(S)-(+)-Camptothecin"", '(S)-4-Ethyl-4-hydroxy-1H-pyrano[3 inverted exclamation mark ,4 inverted exclamation mark :6,7]indolizino[1,2-b]quinoline-3,14-(4H,12H)-dione', ""1H-Pyrano[3',7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (S)-"", ""4(S)-Ethyl-4-hydroxy-1H-pyrano-[3',4':6,7]indolizino[1,2-b]quinoline-3,14 (4H,12H)-dione"", ""4-ethyl-4-hydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-3,14-dione"", '4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (camptothecin or CPT)', '4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (Camptothecin)', '4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (CPT, Camptothecin)', 'camptothecin', 'Camptothecin', '7689-03-4']"	348.111007	2.00692	positive	mcedrug	pluskal_fda_drugs_5005_N7_id
TVQZAMVBTVNYLA-UHFFFAOYSA-N	TVQZAMVBTVNYLA	CC(C(=O)O)c1cc2c(cc1)Oc1c(cccn1)C2	CC(C(=O)O)c1cc2c(cc1)Oc1c(cccn1)C2	pranoprofen	['pranoprofen', '52549-17-4', 'Niflan', 'pyranoprofen', '2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid', 'Elicapric', '2-{5H-chromeno[2,3-b]pyridin-7-yl}propanoic acid', 'Y-8004', 'NSC-759832', '2-(5H-(1)Benzopyrano(2,3-b)pyridin-7-yl)propionic acid', 'CHEMBL367463', 'DTXSID1023497', '2R7O1ET613', '2-(5H-[1]Benzopyrano[2,3-b]pyridin-7-yl)propionic acid', 'NCGC00167980-01', 'DTXCID603497', 'Pranoprofene', 'Pranoprofeno', 'Pranoprofenum', 'Pranoprofen [INN:JAN]', 'Pranoprofene [INN-French]', 'Pranoprofenum [INN-Latin]', 'Pranoprofeno [INN-Spanish]', 'CAS-52549-17-4', 'SR-05000001513', 'BRN 0889798', 'Pransus', 'UNII-2R7O1ET613', 'Pranoprofen;', 'Elicapric (TN)', '2-(5H-(1)Benzopyrano(2,3-b)pyridin-7yl)propionic acid', 'alpha-Methyl-5H-(1)-benzopyrano(2,3-b)pyridine-7-acetic acid', 'alpha-Methyl-5H-(1)benzopyrano(2,3-b)pyridine-7-acetic acid', 'PRANOPROFEN [MI]', 'PRANOPROFEN [INN]', 'PRANOPROFEN [JAN]', 'Pranoprofen (JP17/INN)', 'PRANOPROFEN [MART.]', 'SCHEMBL26008', 'PRANOPROFEN [WHO-DD]', 'CHEBI:32040', 'Pranoprofen, >=98% (HPLC)', '(2S)-2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid', 'TVQZAMVBTVNYLA-UHFFFAOYSA-N', 'HMS2090J03', 'HMS3651G06', 'HMS3714I03', 'HMS3884O16', 'Pharmakon1600-01502324', '5H-(1)Benzopyrano(2,3,-b)pyridine-7-acetic acid, alpha-methyl-', 'BCP11947', 'EX-A5741', 'HY-B0336', 'Tox21_112601', '5H-[1]Benzopyrano[2,3-b]pyridine-7-acetic acid, .alpha.-methyl-', 'AC-697', 'BDBM50286819', 'MFCD00866111', 'NSC759832', 's1960', 'AKOS015918442', 'Tox21_112601_1', 'CCG-213822', 'DB13514', 'NSC 759832', 'NCGC00167980-02', 'AS-12631', 'FT-0652901', 'NS00009807', 'P2778', 'SW199147-2', 'D01578', 'F17350', 'AB01275517-01', 'AB01275517_02', 'AB01275517_03', '2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoicacid', 'Q-201611', 'Q7238394', 'SR-05000001513-1', 'SR-05000001513-2', 'BRD-A64610707-001-01-0', 'i2-(10H-9-Oxa-1-aza-anthracen-6-yl)-propionic acid', '2-(5H-[1]benzopyrano-[2,3-b]pyridin-7-yl)propionic acid', '.ALPHA.-METHYL-5H-(1)BENZOPYRANO(2,3-B)PYRIDINE-7-ACETIC ACID', 'pranoprofen', 'Pranoprofen', '52549-17-4']	255.089543	1.87725	positive	mcedrug	pluskal_fda_drugs_5005_N7_id
HJXMNVQARNZTEE-UHFFFAOYSA-N	HJXMNVQARNZTEE	CCCCC1OC(=O)c2ccccc21	CCCCC1OC(=O)c2ccccc21	Butylphthalide	['Butylphthalide', '6066-49-5', '3-n-Butylphthalide', '3-BUTYLPHTHALIDE', '3-butylisobenzofuran-1(3H)-one', 'Phthalide, 3-butyl-', '3-Butyl-1(3H)-isobenzofuranone', '1(3H)-Isobenzofuranone, 3-butyl-', '3-N-BUTYLPHATHLIDE', 'FEMA No. 3334', 'Butylphthalide [INN]', 'dl-3-n-butylphthalide', 'CCRIS 7107', 'EINECS 228-000-8', 'UNII-822Q956KGM', '822Q956KGM', 'DL-NBP', 'N-butylphthalide', '(+/-)-3-BUTYLPHTHALIDE', '3-Butyl-2-benzofuran-1(3H)-one', '3-n-Butylphthalide;3-Butylphthalide', 'MFCD01704513', '(S)-3-Butyl-1(3H)-isobenzofuranone', '3-butyl-1,3-dihydro-2-benzofuran-1-one', '3-butyl-3H-2-benzofuran-1-one', 'butilftalida', 'butylphthalidum', '3-butyl-3H-isobenzofuran-1-one', '(+/-)-butylphthalide', 'Rac-3-n-butylphthalide', 'dibutyl2,2-thiobisacetate', 'SCHEMBL716879', 'CHEMBL248594', 'BUTYLPHTHALIDE [WHO-DD]', '3-butyl-3H-2-benzouran-1-one', 'DTXSID50863687', 'CHEBI:177504', 'HMS3886B22', '3-N-BUTYLPHTHALIDE [FHFI]', 'BCP30933', 'HY-B0647', 's9263', 'AKOS005362658', 'CCG-266504', 'CS-3609', 'DB12749', '3-N-Butylphthalide, >=98% (HPLC)', 'AC-35096', 'AS-56990', 'SY231947', '3-Butylphthalide pound>>3-n-Butylphthalide', 'FT-0698673', 'NS00012065', 'C17854', 'A868915', 'Q5003180', 'Butylphthalide', 'Butylphthalide', '6066-49-5']	190.09938	2.978880000000001	missing	mcedrug	pluskal_fda_drugs_5005_N7_id
BMUKKTUHUDJSNZ-UHFFFAOYSA-N	BMUKKTUHUDJSNZ	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1	isoxsuprine	"['isoxsuprine', '395-28-8', 'Dilavase', 'Duvadilan', 'Isoxuprine', 'Vasodilian', '4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol', '1-(p-hydroxyphenyl)-1-propanol', 'Benzenemethanol, 4-hydroxy-.alpha.-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-', 'Isoxsuprine (INN)', 'Benzyl alcohol, p-hydroxy-.alpha.-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)-', 'DTXSID9023178', 'Dilator (TN)', 'Duvadilan (Salt/Mix)', 'Vasodilan (Salt/Mix)', 'Prestwick0_000068', 'Prestwick1_000068', 'Prestwick2_000068', 'Prestwick3_000068', 'BSPBio_000255', 'SCHEMBL181079', 'SPBio_002176', 'BPBio1_000281', 'CHEMBL1197051', 'CHEBI:91855', 'BMUKKTUHUDJSNZ-UHFFFAOYSA-N', 'NCGC00018295-02', 'NS00010015', 'D08092', 'EN300-18552793', 'Q1117888', 'BRD-A74269027-003-03-8', '4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol', '4-(1-Hydroxy-2-[(1-methyl-2-phenoxyethyl)amino]propyl)phenol #', '4-(1-hydroxy-2-{[1-methyl-2-(phenyloxy)ethyl]amino}propyl)phenol', '4-[1-hydroxy-2-[(1-methyl-2-phenoxy-ethyl)amino]propyl]phenol', '4-Hydroxy-.alpha.-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]benzyl alcohol', 'p-Hydroxy-.alpha.-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)benzyl alcohol', ""1-(p-Hydroxyphenyl)-2-(1'-methyl-2'-phenoxyethylamino)propanol-2-hydrochloride (Salt/Mix)"", 'erythro-1-(p-Hydroxyphenyl)-2-(.alpha.-methyl-.beta.-phenoxyethylamino)propanol', 'Benzenemethanol, 4-hydroxy-.alpha.-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride', 'Isoxsuprine hydrochloride', '579-56-6', 'Isoxsuprine HCl', 'vadosilan', 'Duviculine', 'Navilox', 'Isolait', 'DTXSID1045328', '4-(1-Hydroxy-2-((1-phenoxypropan-2-yl)amino)propyl)phenol hydrochloride', 'Benzenemethanol,4-hydroxy-a-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride', 'MLS000028704', 'DTXCID9025328', '579-56-6 (HCl)', 'SMR000058729', 'NSC-757067', ""1-(p-Hydroxyphenyl)-2-(1'-methyl-2'-phenoxy)ethylaminopropanol-1 hydrochloride"", 'p-Hydroxy-alpha-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)benzyl alcohol hydrochloride', 'Norephedrine, p-hydroxy-N-(1-methyl-2-phenoxyethyl)-, hydrochloride', '4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol hydrochloride', 'Duvadilan (TN)', 'ISOXSUPRINE HYDROCHLORIDE (MART.)', 'ISOXSUPRINE HYDROCHLORIDE (USP-RS)', 'Prestwick_500', 'ISOXSUPRINE HYDROCHLORIDE (EP MONOGRAPH)', 'ISOXSUPRINE HYDROCHLORIDE (USP MONOGRAPH)', 'Opera_ID_1429', 'Hydrochloride, Isoxsuprine', 'NCGC00016512-01', 'CAS-579-56-6', 'MLS001148084', 'MLS002695887', 'SCHEMBL124661', 'CHEMBL559180', 'CHEBI:31735', 'QVPSGVSNYPRFAS-UHFFFAOYSA-N', 'HMS1568M17', 'HY-B1270', 'Tox21_110467', '4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol;hydrochloride', 's5669', 'AKOS030254697', 'Isoxsuprine hydrochloride (JP17/USP)', 'Tox21_110467_1', 'CCG-220068', 'CS-8212', 'NC00514', 'Benzenemethanol, 4-hydroxy-alpha-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)-, hydrochloride', 'NCGC00018295-05', 'NCGC00094704-01', 'NCGC00094704-02', 'NCGC00094704-03', 'AS-76145', 'NS00080107', 'Isoxsuprine hydrochloride, analytical standard', 'D01748', 'D81952', 'EN300-18530854', 'SR-01000000272', 'SR-01000000272-2', 'erythro-Isoxsuprine hydrochloride, VETRANAL(TM), analytical standard', '4-(1-Hydroxy-2-((1-phenoxypropan-2-yl)amino)propyl)phenolhydrochloride', '4-(1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl)phenol hydrochloride', '5-METHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRAZOL-3-YL2-CHLORONICOTINATE', 'Isoxsuprine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-(P-HYDROXYPHENYL)-2-(1-METHYL-2-PHENOXYETHYLAMINO)-1-PROPANOL, HYDROCHLORIDE', '2-(3-PHENOXY-2-PROPYLAMINO)-1-(P-HYDROXYPHENYL)-1-PROPANOL, HYDROCHLORIDE', 'Isoxsuprine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-(alphaR*)-P-HYDROXY-alpha-((1S*)-1-(((1S*)-1-METHYL-2-PHENOXYETHYL)AMINO)ETHYL)BENYL ALCOHOL HYDROCHLORIDE', '(1RS,2SR)-1-(4-Hydroxyphenyl)-2-(((2SR)-1-phenoxypropan-2-yl)amino)propan-1-ol monohydrochloride', '34331-89-0', 'BENZYL ALCOHOL, P-HYDROXY-ALPHA-(1-((1-METHYL-2-PHENOXYETHYL)AMINO)ETHYL-, HYDROCHLORIDE', 'isoxsuprine', 'Isoxsuprine hydrochloride', '579-56-6']"	301.167794	1.89167	positive	mcedrug	pluskal_fda_drugs_5005_N7_id
BILPUZXRUDPOOF-UHFFFAOYSA-N	BILPUZXRUDPOOF	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	Stearyl palmitate	['Stearyl palmitate', 'LANOLIN', 'Octadecyl palmitate', 'Octadecyl hexadecanoate', '2598-99-4', 'Hexadecanoic acid, octadecyl ester', '8006-54-0', 'Palmitic acid stearyl ester', '100231-75-2', 'octadecanyl hexadecanoate', 'Lanolin anhydrous', 'Palmitic acid, octadecyl ester', '214W90O2XZ', 'WE(18:0/16:0)', 'EINECS 220-000-6', 'UNII-214W90O2XZ', 'AI3-30713', 'EINECS 309-376-3', 'Ph.Eur.', 'Stearyl palmitate, >=99%', 'SCHEMBL33919', 'DTXSID0026048', 'STEARYL PALMITATE [INCI]', 'CHEBI:84066', 'CAA59899', 'PALMITIC ACID, STEARYL ESTER', 'LMFA07010049', 'MFCD00056224', 'AKOS028115046', 'CCG-269767', 'TS-08739', 'NS00020618', 'J-016213', 'Q27157447', '8044-50-6', 'Stearyl palmitate', 'Lanolin', '8006-54-0']	508.521931	12.272399999999982	missing	mcedrug	pluskal_fda_drugs_5005_N7_id
RXZBMPWDPOLZGW-XMRMVWPWSA-N	RXZBMPWDPOLZGW	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	roxithromycin	['roxithromycin', '80214-83-1', 'Rulide', 'Roxithromycinum', 'Roxithromycine', 'Roxitromicina', 'RU 965', 'RU 28965', 'RU-965', 'Rulid', 'CHEBI:48935', 'NSC-758443', '21KOF230FA', 'RU-28965', 'Erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)', '9-(O-((2-Methoxyethoxy)methyl)oxime)erythromycin', 'Erythromycin 9-[O-[(2-methoxyethoxy)methyl]oxime]', 'DTXCID6021117', '(9E)-erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)', 'Roxithromycine [French]', 'Roxithromycinum [Latin]', 'Roxitromicina [Spanish]', '(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R,E)-6-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-ethyl-7,12,13-trihydroxy-4-(((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-10-(((2-methoxyethoxy)methoxy)imino)-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one', 'Rulide (TN)', '9-[O-[(2-Methoxyethoxy)methyl]oxime]erythromycin', 'SR-05000001850', 'MLS001304008', 'DTXSID8041117', 'CHEBI:48844', 'UNII-21KOF230FA', 'Erythromycin, 9-(O-((2-methoxyethoxy)methyl)oxime), (9E)-', 'CCRIS 3461', '(E)-roxithromycin', 'NCGC00016942-01', 'NCGC00182077-02', 'Roxithromycin,(S)', 'Roxithromycin [USAN:INN:BAN:JAN]', 'CAS-80214-83-1', 'RC2952', 'BRN 4286925', 'Spectrum5_001058', 'ROXITHROMYCIN [MI]', 'ROXITHROMYCIN [INN]', 'ROXITHROMYCIN [JAN]', 'ROXITHROMYCIN [USAN]', 'SCHEMBL65985', 'BSPBio_002717', 'ROXITHROMYCIN [MART.]', 'SPECTRUM1503276', '9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin', 'Erythromycin, 9-(O-((2-methoxyethoxy)methyl)oxime)', 'ROXITHROMYCIN [WHO-DD]', 'CHEMBL1214185', 'HMS501D04', 'HMS1922O19', 'HMS2093C11', 'HMS3714L09', 'Pharmakon1600-01503276', 'Roxithromycin (JP17/USAN/INN)', 'ROXITHROMYCIN [EP IMPURITY]', '(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one', 'HY-B0435', 'ROXITHROMYCIN [EP MONOGRAPH]', 'Tox21_110697', 'Tox21_113150', 'Tox21_301835', 'BDBM50248154', 'CCG-39329', 'NSC758443', 'AKOS015969730', 'DB00778', 'NSC 758443', 'IDI1_000382', 'NCGC00178510-01', 'NCGC00255408-01', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one', 'SBI-0051809.P002', 'D01710', 'AB00052342_02', 'SR-05000001850-1', 'SR-05000001850-2', 'BRD-K38684403-001-03-9', 'BRD-K38684403-001-05-4', 'Q27895851', '9-[O-[(2-Methoxyethoxy)methyl]oxime]erythromycin, (9E)-', '(E)-ERYTHROMYCIN-9-(O-((2-METHOXYETHOXY)METHYL)OXIME)', 'ERYTHROMYCIN 9-(E)-(O-((2-METHOXYETHOXY)METHYL)OXIME)', 'ERYTHROMYCIN A, 9-(O-(2-METHOXYETHOXYMETHYL)-OXIME)', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)m', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one', '(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione 10-{O-[(2-methoxyethoxy)methyl]oxime} (non-preferred name)', '(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-((2,6DIDEOXY-3-C-METHYL-3-O-METHYL-.ALPHA.-L-RIBO-HEXOPYRANOSYL)OXY)-14-ETHYL-7,12,13-TRIHYDROXY-10-((E)((2-METHOXYETHOXY)METHOXY)IMINO)-3,5,7,9,11,13HEXAMETHYL-6-((3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-.BETA.-D-XYLOHEXOPYRANOSYL)OXY)OXACYCLOTETRADECAN-2-ONE', '(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one', 'roxithromycin', 'Roxithromycin', '80214-83-1']	836.52457	2.209600000000008	both	mcedrug	pluskal_fda_drugs_5005_N7_id
DDFOUSQFMYRUQK-RCDICMHDSA-N	DDFOUSQFMYRUQK	CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)ccc(F)c1	C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1c(F)ccc(F)c1	Isavuconazole	['Isavuconazole', '241479-67-4', 'BAL-4815', 'isavuconazol', 'BAL 4815', 'Isavuconazole [INN]', 'isavuconazolum', '1286730-05-9', 'CHEBI:85979', 'UNII-60UTO373KE', '60UTO373KE', 'RO 0094815', '4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile', '4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile', 'DTXSID2058251', 'RO-0094815', 'Isavuconazole (INN)', '4-(2-((2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)thiazol-4-yl)benzonitrile', '4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile', 'Bal4815', '4-(2-((2R,3R)-3-(2,5-DIFLUOROPHENYL)-3-HYDROXY-4-(1H-1,2,4-TRIAZOL-1-YL)BUTAN-2-YL)-1,3-THIAZOL-4-YL)BENZONITRILE', '4-(2-((2R,3R)-Rel-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)thiazol-4-yl)benzonitrile', 'ISAVUCONAZOLE [MI]', 'BAL-8557(pro-drug)', 'SCHEMBL939038', 'ISAVUCONAZOLE [WHO-DD]', 'CHEMBL409153', 'DTXCID6032069', 'ASP9766', 'J02AC05', 'DDFOUSQFMYRUQK-RCDICMHDSA-N', 'BCP07587', 'EX-A1785', 'BDBM50595118', 'MFCD06407745', 's3722', 'AKOS027250772', 'CCG-269093', 'CS-3492', 'DB11633', 'NCGC00390646-01', 'NCGC00390646-02', '4-[2-[(1R,2R)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile', 'AC-31076', 'AS-30128', 'HY-14273', 'BAL-4815;RO-0094815', 'Isavuconazole; BAL-4815; RO-0094815', 'NS00066825', 'D10750', 'EN300-7401534', 'A899541', 'J-015363', 'Q6079042', 'BAL-4815;BAL4815;BAL 4815;RO-0094815;RO0094815;RO 0094815', '(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-1-(1H-1,2,4-triazol-1-yl)-2-(2,5-difluorophenyl)-butan-2-ol', '2R,3R)-3-[4-(4-Cyanophenyl)thiazol-2-yl]-2-(2,5- difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol', '4-{2-[(1R,2R)-2-(2,5-Difluoro-phenyl)-2-hydroxy-1-methyl -3-[1,2,4]triazol-1-yl-propyl]-thiazol-4-yl}-benzonitrile', '4-{2-[(1R,2R)-2-(2,5-Difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-thiazol-4-yl }-benzonitrile', 'Benzonitrile, 4-[2-[(1R,2R)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-', 'Isavuconazole', 'Isavuconazole', '241479-67-4']	437.112188	3.698830000000002	both	mcedrug	pluskal_fda_drugs_5005_N7_id
XCPGHVQEEXUHNC-UHFFFAOYSA-N	XCPGHVQEEXUHNC	COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1	COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1	amsacrine	"['amsacrine', '51264-14-3', 'm-AMSA', 'Amsidine', 'Amsidyl', 'Acridinylanisidide', 'Lamasine', 'Amekrin', 'AMSA', 'Amsacrina', 'mAMSA', 'Acridinyl Anisidide', 'Amsacrinum', 'Amsine', ""4'-(9-Acridinylamino)methanesulfon-m-anisidide"", 'amsidil', ""4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide"", 'SN-11841', 'CI-880', 'NSC-249992', 'N-(4-(Acridin-9-ylamino)-3-methoxyphenyl)methanesulfonamide', ""4'-(9-Acridinylamino)methanesulphon-m-anisidide"", 'N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide', 'NSC249992', 'NSC 156303', 'NSC 249992', 'NSC-156303', ""4'-(9-Acridinylamino)methanesulfon-meta-anisidide"", 'SN 21429', 'm-AMSA;acridinyl anisidide', 'Methanesulfonamide, N-[4-(9-acridinylamino)-3-methoxyphenyl]-', 'CHEMBL43', 'N-(4-(9-Acridinylamino)-3-methoxyphenyl)methanesulfonamide', 'N-[4-(9-Acridinylamino)-3-methoxyphenyl]methanesulfonamide', 'Methanesulfonamide, N-(4-(9-acridinylamino)-3-methoxyphenyl)-', '00DPD30SOY', 'CHEBI:2687', ""Methanesulfonanilide, 4'-(9-acridinylamino)-3'-methoxy-"", 'meta-Amsacrine', ""Methanesulfon-m-anisidide, 4'-(9-acridinylamino)-"", 'NCI-249992', 'SN-21429', 'N-[4-(acridin-9-ylamino)-3-(methyloxy)phenyl]methanesulfonamide', 'Amsacrinum [INN-Latin]', 'Amsacrina [INN-Spanish]', 'C21H19N3O3S', 'm-AMSA hydrochloride; acridinyl anisidide hydrochloride', 'Amecrin', 'MLS002153376', 'N-{4-[(ACRIDIN-9-YL)AMINO]-3-METHOXYPHENYL}METHANESULFONAMIDE', 'nAMSA', 'Amsidyl (TN)', 'CCRIS 1027', 'HSDB 7087', 'Amsacrine (USAN/INN)', 'SMR000875352', 'EINECS 257-094-3', 'CI 880', 'UNII-00DPD30SOY', 'AMSA, M-', 'BRN 0500176', 'Amsacrine [USAN:INN:BAN]', 'ASW', 'AMSACRINE [INN]', 'AMSACRINE [MI]', 'AMSACRINE [HSDB]', 'AMSACRINE [IARC]', 'AMSACRINE [USAN]', 'AMSACRINE [VANDF]', 'Lopac-A-9809', 'AMSACRINE [MART.]', 'NCIMech_000607', 'AMSACRINE [WHO-DD]', 'Neuro_000118', 'SCHEMBL4047', 'Lopac0_000154', '5-22-11-00030 (Beilstein Handbook Reference)', 'MLS006010099', 'cid_148673', 'DTXSID4022604', 'BDBM87351', 'HMS3748E05', 'N-[4-(9-Acridinylamino)-3-methoxy-phenyl]methanesulfonamide', 'BCA26414', 'BCP08958', 'CCG-35555', 'MFCD00242748', 'AKOS015917522', 'CS-1942', 'DB00276', 'SDCCGSBI-0050142.P003', 'NCGC00015113-01', 'NCGC00015113-02', 'NCGC00015113-03', 'NCGC00015113-04', 'NCGC00093644-10', 'NCGC00162077-01', 'AS-11665', 'HY-13551', 'NCI60_001995', 'SMR000857391', 'WLN: T C666 BNJ IMR BO1 DMSW1', 'NS00008525', 'C01553', 'C75400', 'D02321', ""4'-(9-Acridinylamino)methanesulfonyl m-anisidide"", 'EN300-7481264', ""4'-(9-Acridinylamino)-methylsulfonyl-m-anisidine"", 'A918341', 'Q2784004', 'N-[4-(9-acridinylamino)-3-methoxyphenyl]methanesulfonamide;hydrochloride', 'N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide;hydrochloride', 'amsacrine', 'Amsacrine', '51264-14-3']"	393.114712	2.05062	both	mcedrug	pluskal_fda_drugs_5005_N7_id
BALLNEJQLSTPIO-UHFFFAOYSA-N	BALLNEJQLSTPIO	CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2	CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2	Fruquintinib	['Fruquintinib', '1194506-26-7', 'HMPL-013', 'Fruzaqla', 'HMPL013', 'Fruquintinib [WHO-DD]', '6-(6,7-dimethoxyquinazolin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide', 'Fruquintinib [USAN]', '49DXG3M5ZW', '6-((6,7-dimethoxyquinazolin-4-yl)oxy)-N,2-dimethylbenzofuran-3-carboxamide', '6-(6,7-dimethoxyquinazolin-4-yloxy)-N,2-dimethylbenzofuran-3-carboxamide', '6-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N,2-dimethyl-1-benzofuran-3-carboxamide', '3-Benzofurancarboxamide, 6-((6,7-dimethoxy-4-quinazolinyl)oxy)-N,2-dimethyl-', 'UNII-49DXG3M5ZW', 'fruquintinibum', 'Elunate', 'FRUQUINTINIB [INN]', 'Fruquintinib; HMPL-013', 'Fruquintinib (HMPL-013)', 'Fruquintinib (HMPL-013)?', 'SCHEMBL947183', 'Fruquintinib [USAN:WHO-DD]', 'GTPL9428', 'HMPL 013', 'CHEMBL4303214', 'BALLNEJQLSTPIO-UHFFFAOYSA-N', 'CHEBI:229221', 'BCP15692', 'EX-A2262', 'NSC801000', 'NSC829498', 's5667', 'WHO 10348', '6-[(6,7-Dimethoxy-4-quinazolinyl)oxy]-N,2-dimethyl-3-benzofurancarboxamide', 'AKOS026750586', 'CCG-268573', 'CS-5558', 'DB11679', 'NSC-801000', 'NSC-829498', 'SB17123', 'NCGC00481603-01', 'AS-73141', 'HMPL-013;HMPL013;HMPL 013', 'HY-19912', 'NS00073373', 'C71641', 'A898991', 'Q27259271', 'Fruquintinib', 'Fruquintinib', '1194506-26-7']	393.132471	1.0376199999999998	positive	mcedrug	pluskal_fda_drugs_5005_N8_id
AVOLMBLBETYQHX-UHFFFAOYSA-N	AVOLMBLBETYQHX	C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1	C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1	ETHACRYNIC ACID	['ETHACRYNIC ACID', 'Etacrynic Acid', '58-54-8', 'ethacrynate', 'Edecrin', 'Etacrinic acid', 'Hydromedin', 'Taladren', 'Crinuryl', 'Edecril', 'Edecrina', 'Endecril', 'Hidromedin', 'Otacril', 'Mingit', 'Reomax', 'Uregit', 'Etakrinic acid', 'Methylenebutyrylphenoxyacetic acid', 'MK-595', 'Ethacrinique (acide)', 'Acido etacrinico', 'Acide etacrynique', 'Acidum etacrynicum', 'Kyselina ethakrynova', 'Kyselina ethakrynova [Czech]', '[2,3-Dichloro-4-(2-methylenebutyryl)phenoxy]acetic acid', 'Acide etacrynique [INN-French]', 'Acido etacrinico [INN-Spanish]', 'Acidum etacrynicum [INN-Latin]', '(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid', '2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid', 'Methylenebutyryl phenoxyacetic acid', '2,3-Dichloro-4-(2-methylenebutyl)phenoxyacetic acid', 'MK 595', 'NSC 85791', 'NSC 624008', 'BRN 1915060', 'Acetic acid, (2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy)-', 'Etacrynic acid [INN]', '2,3-Dichloro-4-(2-methylenebutyryl)phenoxy acetic acid', '(2,3-Dichloro-4-(2-methylenebutyryl)phenoxy)acetic acid', '(4-(2-Methylenebutyryl)-2,3-dichlorophenoxy)acetic acid', '2-(2,3-Dichloro-4-(2-methylenebutanoyl)phenoxy)acetic acid', 'NSC-85791', 'CHEMBL456', 'NSC-624008', 'Acetic acid, [2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-', 'Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova [Czech]', 'M5DP350VZV', '58-54-8 (free acid)', 'MLS000069535', 'MLS002701928', 'CHEBI:4876', '[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid', 'Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova', 'DTXSID3025257', 'Acetic acid, (2,3-dichloro-4-(2-methylenebutyryl)phenoxy)-', 'NSC85791', 'NSC624008', 'CAS-58-54-8', '[4-(2-Methylenebutyryl)-2,3-dichlorophenoxy]acetic acid', 'NCGC00016260-05', '2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid', 'SMR000058600', '[2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid', 'Ethacryinic Acid', 'DTXCID205257', 'Ethacrynic acid [USAN:BAN]', '[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid', 'CCRIS 4638', 'HSDB 2136', 'Ethacrynic acid (USP)', 'SR-01000003010', 'EINECS 200-384-1', 'UNII-M5DP350VZV', 'etacrynicacid', 'Etacrynsaure', 'Crinuril', 'Acetic acid, [2,3-dichloro-4-(2-methylenebutyryl)phenoxy]-', 'etacrynic-acid', 'Ethacrynic acid [USAN:USP]', '1gsf', '2gss', 'Prestwick_671', 'Opera_ID_61', 'Spectrum_000813', 'Prestwick0_000259', 'Prestwick1_000259', 'Prestwick2_000259', 'Prestwick3_000259', 'Spectrum2_000097', 'Spectrum3_000425', 'Spectrum4_000544', 'Spectrum5_000680', 'E0526', 'bmse000134', 'SCHEMBL26353', 'BSPBio_000078', 'BSPBio_002010', 'ETACRYNIC ACID [JAN]', 'ETHACRYNIC ACID [MI]', 'KBioGR_001207', 'KBioSS_001293', 'MLS002548854', 'DivK1c_000900', 'Etacrynic acid (JP17/INN)', 'SPECTRUM1500287', 'SPBio_000054', 'SPBio_002297', 'ETHACRYNIC ACID [HSDB]', 'ETHACRYNIC ACID [USAN]', '2,3-Dichloro-4-(2-methylenebutyryl)phenoxyacetic acid', 'BPBio1_000086', 'GTPL7179', 'ETACRYNIC ACID [MART.]', 'ETHACRYNIC ACID [VANDF]', 'ETACRYNIC ACID [WHO-DD]', 'HMS502M22', 'KBio1_000900', 'KBio2_001293', 'KBio2_003861', 'KBio2_006429', 'KBio3_001230', 'NINDS_000900', 'HMS1568D20', 'HMS1920M16', 'HMS2089N17', 'HMS2091D17', 'HMS2095D20', 'HMS3259G03', 'HMS3712D20', 'Pharmakon1600-01500287', 'HY-B1640', 'Ethacrynic acid, >=97% (HPLC)', 'Tox21_110335', 'Tox21_201102', 'BDBM50186231', 'CCG-38915', 'ETACRYNIC ACID [EP IMPURITY]', 'MFCD00056693', 'NSC757026', 's5561', 'WLN: QV1OR BG CG DVY2&U1', 'ETACRYNIC ACID [EP MONOGRAPH]', 'ETHACRYNIC ACID [ORANGE BOOK]', 'GST Inhibitor-2 (Ethacrynic acid))', 'AKOS003404732', 'Tox21_110335_1', 'DB00903', 'ETHACRYNIC ACID [USP MONOGRAPH]', 'KS-1453', 'NC00450', 'NSC-757026', 'IDI1_000900', 'NCGC00016260-01', 'NCGC00016260-02', 'NCGC00016260-03', 'NCGC00016260-04', 'NCGC00016260-06', 'NCGC00016260-07', 'NCGC00016260-08', 'NCGC00016260-09', 'NCGC00016260-10', 'NCGC00016260-11', 'NCGC00016260-13', 'NCGC00022601-03', 'NCGC00022601-04', 'NCGC00022601-05', 'NCGC00258654-01', 'NCI60_041898', 'SBI-0051374.P003', 'AB00051988', 'CS-0013591', 'NS00009284', 'A51097', 'D00313', 'AB00051988-19', 'AB00051988_20', 'A831918', 'Q418571', 'SR-01000003010-2', 'SR-01000003010-3', 'BRD-K63630713-001-05-0', 'BRD-K63630713-001-15-9', '[2,3-Dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid #', 'Acetic acid,3-dichloro-4-(2-methylenebutyryl)phenoxy]-', 'Z1590781983', '2,3-DICHLORO-4-(2-METHYLENEBUTYRYL)PHENOXY)ACETATE', '4-(METHYLENEBUTYRYL)-2,3-DICHLOROPHENOXY)ACETIC ACID', 'Acetic acid,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-', 'Ethacrynic acid, European Pharmacopoeia (EP) Reference Standard', 'Ethacrynic acid, United States Pharmacopeia (USP) Reference Standard', '2-(2,3-DICHLORO-4-(2-METHYLENE-1-OXOBUTYL)PHENOXY)ACETIC ACID', 'Etacrynic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', 'ETHACRYNIC ACID', 'Ethacrynic acid', '58-54-8']	302.011264	3.0885800000000003	negative	mcedrug	pluskal_fda_drugs_5005_N8_id
ANJTVLIZGCUXLD-DTWKUNHWSA-N	ANJTVLIZGCUXLD	O=c1cccc2C3CNCC(C3)Cn21	O=c1cccc2[C@H]3CNC[C@H](C3)Cn21	CYTISINE	['CYTISINE', '485-35-8', 'Baptitoxine', 'Sophorine', 'Baptitoxin', 'Cytisinicline', 'Laburnin', 'Cytiton', 'Tabex', 'Ulexine', '(-)-Cytisine', 'Ulexin', 'Cytisin', 'Cytitone', 'Tsitizin', 'Tabax', 'Cystisine', 'Citizin', 'Cytizin', 'Baphitoxine', '6039 Sopharma', '(1R,5S)-3,4,5,6-Tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one', '(1r,5s)-1,2,3,4,5,6-Hexahydro-8h-1,5-Methanopyrido[1,2-A][1,5]diazocin-8-One', 'HSDB 3560', 'EINECS 207-616-0', 'Cytisine (-)', 'NSC 407282', 'NSC-407282', 'UNII-53S5U404NU', 'BRN 0083882', 'CHEBI:4055', 'Cytisinicline [USAN]', '53S5U404NU', 'CHEMBL497939', '5-24-02-00535 (Beilstein Handbook Reference)', '1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R,5S)-', '(1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one', 'CYTISINE (MART.)', 'CYTISINE [MART.]', '1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R,5S)-', 'citizine', 'cystisin', '(1R,9S)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one', '(1R,5S)-1,2,3,4,5,6-HEXAHYDRO-1,5-METHANO-8H-PYRIDO-(1,2-A)(1,5)DIAZOCIN-8-ONE', '(1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO(1,2-A)(1,5)DIAZOCIN-8-ONE (CYTISINE)', 'SMR001233264', 'MLS003171607', 'citisiniclina', 'cytisiniclinum', 'MFCD00136048', 'NSC407282', '(1R,5S)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido(1,2-a)(1,5)diazocin-8-one', '(1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2a][1,5]diazocin-8-one', 'Cytisine- Bio-X', 'C5E', 'Prestwick_140', 'Cytisine ((+)-)', 'Tocris-1390', 'CYTISINE [HSDB]', 'CYTISINE [MI]', 'Prestwick3_000624', 'CYTISINICLINE [INN]', '(1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-Methano-8H-Pyrido[1,2-A][1,5]Diazocin-8-One', 'BSPBio_000588', 'Cytisine, >=99%, powder', 'MLS002153916', 'MLS002222174', 'SCHEMBL161398', 'CYTISINICLINE [WHO-DD]', 'BPBio1_000648', 'GTPL5347', '(1R,9R)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one', '(1S,9R)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one', 'DTXSID00883395', '1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one (cytisine)', 'Cytisine1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one', 'HMS2096N10', 'HMS2235L06', 'HMS3267D20', 'HMS3414N03', 'HMS3678L21', 'HMS3884L11', 'HY-N0175', 'TNP00030', 'BDBM50143282', 'HB2033', 'PDSP1_000461', 's2287', 'WLN: T C666 A GVN LM&TTJ', '1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one', 'AKOS000276818', 'AKOS015833102', 'CCG-208621', 'DB09028', 'NCGC00016463-01', 'NCGC00016463-02', 'NCGC00016463-03', 'NCGC00016463-04', 'NCGC00017171-01', 'NCGC00025138-01', 'NCGC00025138-02', 'NCGC00179513-01', 'AC-34317', 'AS-19539', 'BC164343', 'CAS-485-35-8', 'CS-0007888', 'NS00067015', 'SW219952-1', 'Cytisine, >=99.0% (HPLC), >=99%', 'EN300-224852', 'Q417343', 'BRD-K74186897-001-02-5', 'BRD-K74186897-001-04-1', 'BRD-K74186897-001-13-2', 'F9994-5373', 'Z1203159860', '1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-', '1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R)-', '(1R,9S)-7,11-diazatricyclo[7.3.1.0,2,7]trideca-2,4-dien-6-one', '(1R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one', '1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R-cis)-', '(1R)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido-(1,2-a)(1,5)diazocin-8-one', '(1R,5S)-1,2,3,4,5,6-hexahydro-1,5-m ethano-8H-pyrido[1,2-a][1,5]diazocin-8-one', '(1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one', '115051-74-6', 'CYTISINE', 'Cytisinicline', '485-35-8']	190.110613	1.40018	positive	mcedrug	pluskal_fda_drugs_5005_N8_id
NGBFQHCMQULJNZ-UHFFFAOYSA-N	NGBFQHCMQULJNZ	Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1	Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1	Torasemide	['Torasemide', 'TORSEMIDE', '56211-40-6', 'Demadex', 'Luprac', 'Torasemida', 'Torasemidum', 'Unat', 'Torasemidum [INN-Latin]', 'Torasemida [INN-Spanish]', 'Torasemide anhydrous', 'Soaanz', 'Upcard', 'JDL 464', 'AC-4464', 'BM-02015', 'AC4464', 'AC 4464', 'JDL-464', 'BM 02015', 'N-(Isopropylcarbamoyl)-4-(m-tolylamino)pyridine-3-sulfonamide', 'CCRIS 6736', '1-Isopropyl-3-((4-m-toluidino-3-pyridyl)sulfonyl)urea', 'BM02.015', 'UNII-W31X2H97FB', 'Torasemide [INN]', 'BRN 0498515', 'N-(((1-Methylethyl)amino)carbonyl)-4-((3-methylphenyl)amino)-3-pyridinesulfonamide', 'Torsemide (Demadex)', 'CHEBI:9637', 'W31X2H97FB', 'Torasemide, Anhydrous', '1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea', 'DTXSID2023690', 'BM-02.015', 'Torsemide [USAN:USP]', '3-Pyridinesulfonamide, N-(((1-methylethyl)amino)carbonyl)-4-((3-methylphenyl)amino)-', 'MLS001165687', 'DTXCID203690', '1-{4-[(3-methylphenyl)amino]pyridine-3-sulfonyl}-3-(propan-2-yl)urea', '3-Pyridinesulfonamide, N-[[(1-methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]-', 'BM02015', 'Torsemide [USAN]', 'NCGC00016879-01', 'SMR000466313', 'Toradiur', 'Torsemide (USAN:USP)', 'CAS-56211-40-6', 'Torasemidum (INN-Latin)', 'Torasemida (INN-Spanish)', 'N-[(isopropylamino)carbonyl]-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide', 'TORASEMIDE (MART.)', 'TORASEMIDE [MART.]', 'TORSEMIDE (USP-RS)', 'TORSEMIDE [USP-RS]', 'TORSEMIDE (USP IMPURITY)', 'TORSEMIDE [USP IMPURITY]', 'TORASEMIDE (EP MONOGRAPH)', 'TORASEMIDE [EP MONOGRAPH]', 'TORSEMIDE (USP MONOGRAPH)', 'TORSEMIDE [USP MONOGRAPH]', 'Dilutol', 'Torocard', 'Sutril', 'Torrem', '1-ISOPROPYL-3-((4-M-TOLUIDINO-3-PYRIDYL)SULPHONYL)UREA', 'Torasemide N', '4-(3-methylanilino)-N-(propan-2-ylcarbamoyl)pyridine-3-sulfonamide', 'n-[[(1-methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]-3-pyridinesulfonamide', 'N-{[(1-methylethyl)amino]carbonyl}-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide', 'Torsemide (USP)', 'Demadex (TN)', 'Luprac (TN)', 'Torasemide (JAN/INN)', 'TORASEMIDE ANHYDROUS (EMA EPAR VETERINARY)', 'TORASEMIDE ANHYDROUS [EMA EPAR VETERINARY]', 'GJ-1090', 'N-((propan-2-yl)carbamoyl)-4-((3-methylphenyl)amino)pyridine-3-sulfonamide', 'N-(isopropylcarbamoyl)-4-((3-methylphenyl)amino)pyridine-3-sulfonamide', 'N-(isopropylcarbamoyl)-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide', 'N-[(propan-2-yl)carbamoyl]-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide', 'Torasemide anhydrous; 1-(1-Methylethyl)-3-[[4-[(3-methylphenyl)amino]pyridin-3-yl]sulfonyl]urea; N-[[(1-Methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]-3-pyridinesulfonamide', 'KS-1123', 'PW-2132', 'Spectrum_001776', 'TORSEMIDE [MI]', 'TORASEMIDE [JAN]', 'Prestwick0_001030', 'Prestwick1_001030', 'Prestwick2_001030', 'Prestwick3_001030', 'Spectrum2_001142', 'Spectrum3_001832', 'Spectrum4_000290', 'Spectrum5_001699', 'TORSEMIDE [VANDF]', 'CHEMBL1148', 'TORASEMIDE [WHO-DD]', 'SCHEMBL41184', 'BSPBio_001219', 'BSPBio_003503', 'KBioGR_000820', 'KBioSS_002257', 'cid_41781', 'MLS000759418', 'MLS001195611', 'MLS001424121', 'MLS006010744', 'BIDD:GT0623', 'SPECTRUM1505211', 'SPBio_001063', 'SPBio_003080', 'BPBio1_001341', 'GTPL7312', 'TORSEMIDE [ORANGE BOOK]', 'BDBM64107', 'KBio2_002256', 'KBio2_004824', 'KBio2_007392', 'KBio3_003008', 'Torasemide for system suitability', 'C03CA04', 'NGBFQHCMQULJNZ-UHFFFAOYSA-N', 'HMS1571M21', 'HMS1922N05', 'HMS2051L21', 'HMS2098M21', 'HMS2234N14', 'HMS3373G20', 'HMS3393L21', 'HMS3715M21', 'HMS3744G19', 'BCP07286', 'HY-B0247', 'Tox21_110662', 'CCG-40257', 's1698', 'Torsemide, >=98% (HPLC), solid', 'AKOS015894937', 'Tox21_110662_1', 'DB00214', 'NC00238', 'NCGC00016879-02', 'NCGC00016879-03', 'NCGC00016879-04', 'NCGC00016879-06', 'NCGC00016879-07', 'NCGC00095141-01', 'NCGC00095141-02', 'NCGC00095141-03', 'AC-18762', 'AB00514011', 'NS00000548', 'T2538', 'D00382', 'EN300-118719', 'T72621', 'AB00514011-09', 'AB00514011_10', 'AB00514011_11', 'A830961', 'Q419948', 'SR-01000759362', 'Q-201846', 'SR-01000759362-5', 'BRD-K30480208-001-05-2', 'Z1515385087', 'Torsemide, United States Pharmacopeia (USP) Reference Standard', 'Torasemide anhydrous, European Pharmacopoeia (EP) Reference Standard', '1-({4-[(3-methylphenyl)amino]pyridin-3-yl}sulfonyl)-3-(propan-2-yl)urea', '1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea;Torsemide', 'N-({4-[(3-methylphenyl)imino]-1,4-dihydropyridin-3-yl}sulfonyl)propane-2-carbamimidic acid', 'N-(1-Methylethylaminocarbonyl)-4-(3-methyl-phenylamino)-3-pyridinesulfonamide', 'Torasemide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Torasemide', 'Torsemide', '56211-40-6']	348.125611	1.6059799999999993	both	mcedrug	pluskal_fda_drugs_5005_N8_id
CUIHSIWYWATEQL-UHFFFAOYSA-N	CUIHSIWYWATEQL	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4nn(C)c(C)c4cc3)n2)cc1	Pazopanib	['Pazopanib', '444731-52-6', 'GW786034', '790713-33-6', 'pazopanibum', '5-((4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-yl)amino)-2-methylbenzenesulfonamide', 'GW 786034', 'UNII-7RN5DR86CK', '7RN5DR86CK', 'NSC-752782', 'DTXSID8048733', 'GW 78603', 'CHEBI:71219', 'indazolylpyrimidine 13', 'HSDB 8210', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide', 'GW-786034', 'DTXCID1028659', 'MFCD11616589', 'NSC 752782', 'NCGC00188865-01', '5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide', '5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide', 'Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)methylamino)-2-pyrimidinyl)amino)-2-methyl-', 'Pazopanib [INN]', '5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide', 'CAS-444731-52-6', 'Pazopanib [INN:BAN]', '5-[4-[(2,3-Dimethyl-2H-indazol-6-yl)-methyl-amino]-pyrimidin-2-ylamino]-2-methyl-benzenesulfonamide', 'Pazopanib- Bio-X', 'Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-', 'GW 786034B', 'Pazopanib (free base)', 'Kinome_3790', 'GW780604', 'PAZOPANIB [MI]', 'GW-780604', 'GW7 86034', 'PAZOPANIB [VANDF]', 'PAZOPANIB [WHO-DD]', 'PAZOPANIB [EMA EPAR]', '5-(4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-ylamino)-2-methylbenzenesulfonamide', '5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide', 'SCHEMBL588608', 'CHEMBL477772', 'GTPL5698', 'JMC514632 Compound 13', 'BDBM26474', 'cid_10113978', 'CUIHSIWYWATEQL-UHFFFAOYSA-N', 'BCPP000129', 'HMS3244C21', 'HMS3244C22', 'HMS3244D21', 'HMS3656L14', 'HMS3745G05', 'BCP01839', 'EX-A1241', 'Tox21_113174', 'NSC752782', 'NSC800839', 's3012', 'AKOS005145819', 'Tox21_113174_1', 'AC-8522', 'BCP9001053', 'CCG-265010', 'CS-0269', 'DB06589', 'NSC-800839', 'SB17290', 'NCGC00188865-02', 'NCGC00188865-03', 'NCGC00188865-10', '5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide', 'AS-11066', 'BD164238', 'HY-10208', 'AM20090659', 'NS00070516', 'SW218082-3', 'EN300-57325', 'A19406', 'P-6706', 'AB01273967-01', 'AB01273967-02', 'AB01273967_05', 'AB01273967_06', 'A839572', 'AR-270/43507999', 'Q-101400', 'Q7157043', 'BRD-K74514084-003-02-7', 'Z1541638525', '5-(3-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)phenylamino)-2-methylbenzenesulfonamide', '5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzenesulfonamide', '5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide', '5-[[4-[(2,3-dimethyl-2h-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide', '5-[[4-[(2,3-dimethyl-6-indazolyl)-methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide', 'Pazopanib (Hydrochloride)', '635702-64-6', 'Pazopanib', 'Pazopanib (Hydrochloride)', '635702-64-6']	437.163394	0.97075	positive	mcedrug	pluskal_fda_drugs_5005_N8_id
MLSQGNCUYAMAHD-ITNVBOSISA-N	MLSQGNCUYAMAHD	CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)c2nc3ccccc3nc2OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C(F)F)N(C2)C1=O	CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O	Glecaprevir	['Glecaprevir', 'ABT-493', 'Glecaprevir [USAN]', '1365970-03-1', 'A-1282576.0', 'K6BUU8J72P', 'A-1282576', 'A-12825760', '1365970-03-1 (free)', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-{(1R,2R)-2(difluoromethyl)-1-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]cyclopropyl}-20,20-difluoro5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10carboxamide', 'UNII-K6BUU8J72P', 'Maviret', 'ABT 493', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide', 'O31', 'GLECAPREVIR [MI]', 'GLECAPREVIR [INN]', 'Glecaprevir (USAN/INN)', 'ABT-493(Glecaprevir)?', 'GLECAPREVIR [WHO-DD]', 'SCHEMBL883097', 'ABT493', 'CHEMBL3545363', 'SCHEMBL25295370', 'GTPL11267', 'GLECAPREVIR [ORANGE BOOK]', 'DTXSID901027945', '(1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide', 'AMY38157', 'EX-A1940', 'MAVYRET COMPONENT GLECAPREVIR', 'BDBM50573891', 's5720', 'CS-8098', 'DB13879', 'AC-33419', 'HY-17634', 'NS00133774', 'D10814', '3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-((1R,2R)-2-(difluoromethyl)-1-((1-methylcyclopropane-1-sulfonyl)carbamoyl)cyclopropyl)-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta(18,19)(1,10,17,3,6)trioxadiazacyclononadecino(11,12-b)quinoxaline-10-carboxamide', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop', '(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-{(1R,2R)-2- (difluoromethyl)-1-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]cyclopropyl}-20,20-difluoro- 5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12- methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10- carboxamide hydrate', 'Cyclopropanecarboxamide, N-((((1R,2R)-2-((4,4-difluoro-4-(3-hydroxy-2-quinoxalinyl)-2-buten-1-yl)oxy)cyclopentyl)oxy)carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-2-(difluoromethyl)-N-((1-methylcyclopropyl)sulfonyl)-, cyclic (1->2)-ether, (1R,2R)-', 'ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,', 'Glecaprevir', 'Glecaprevir', '1365970-03-1']	838.298311	2.911260000000002	both	mcedrug	pluskal_fda_drugs_5005_N8_id
IRSCQMHQWWYFCW-UHFFFAOYSA-N	IRSCQMHQWWYFCW	Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2	Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2	Ganciclovir	['Ganciclovir', '82410-32-0', 'Ganciclovir', 'Ganciclovir', '82410-32-0']	255.096754	-1.8800399999999995	both	mcedrug	pluskal_fda_drugs_5005_N8_id
CEFJVGZHQAGLHS-UHFFFAOYSA-N	CEFJVGZHQAGLHS	CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21	CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21	1442472-39-0	"['1442472-39-0', 'DCC-2618', ""N-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3- yl]-2-fluorophenyl}-N'-phenylurea"", 'Ripretinib', ""Urea, N-[4-bromo-5-[1-ethyl-1,2-dihydro-7-(methylamino)-2-oxo-1,6- naphthyridin-3-yl]-2-fluorophenyl]-N'-phenyl-39-0"", 'qinlock', 'Ripretinib free base', 'Quinlock', 'Ripretinib (DCC-2618)', 'Ripretinib [USAN]', 'DCC2618', '9XW757O13D', '1-(4-bromo-5-(1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-2-fluorophenyl)-3-phenylurea', 'UNII-9XW757O13D', 'Ripretinib (USAN)', '1442472-39-0 (free base)', ""Urea, N-(4-bromo-5-(1-ethyl-1,2-dihydro-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl)-N'-phenyl-"", ""N-(4-bromo-5-(1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-2-fluorophenyl)-N'-phenylurea"", '1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea', 'ripretinibum', 'Qinlock (TN)', 'RIPRETINIB [MI]', 'RIPRETINIB [INN]', 'RIPRETINIB [WHO-DD]', 'C24H21BrFN5O2', 'GTPL9175', 'CHEMBL4216467', 'RIPRETINIB [ORANGE BOOK]', 'SCHEMBL14999718', 'DTXSID201027956', 'KIT/PDGFR Inhibitor DCC-2618', 'BCP29218', 'EX-A4883', 's8757', 'AKOS040759418', 'AT18473', 'DB14840', 'AC-36722', 'MS-29471', 'HY-112306', 'CS-0044835', 'D11353', 'EN300-22895298', 'DCC 2618;DCC2618;KIT/PDGFR inhibitor;Ripretinib', ""1-N'-(2,5-difluoro-4-(2-(1-methylpyrazol-4-yl)pyridin-4-yl)oxyphenyl)-1-N'-phenylcyclopropane-1,1-dicarboxamide"", '3-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-1-phenylurea', '3-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl}-1-phenylurea', '1442472-39-0', 'Ripretinib', '1442472-39-0']"	509.086265	4.620320000000003	both	mcedrug	pluskal_fda_drugs_5005_N8_id
RUEYEZADQJCKGV-UHFFFAOYSA-N	RUEYEZADQJCKGV	O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	Daprodustat	['Daprodustat', '960539-70-2', 'GSK1278863', 'GSK-1278863', 'JESDUVROQ', 'Duvroq', 'daprodustatum', 'GSK 1278863', 'UNII-JVR38ZM64B', 'JVR38ZM64B', 'N-((1,3-Dicyclohexylhexahydro-2,4,6-trioxopyrimidin-5-yl)carbonyl)glycine', '(1,3-dicyclohexyl-2,4,6-trioxohexahydropyrimidine-5-carbonyl)glycine', 'Glycine, N-((1,3-dicyclohexylhexahydro-2,4,6-trioxo-5-pyrimidinyl)carbonyl)-', '2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido]acetic acid', '2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetic acid', 'Daprodustat [USAN:INN]', 'N-[(1,3-Dicyclohexylhexahydro-2,4,6-trioxopyrimidin-5-yl)carbonyl]glycine', 'Duvroq (TN)', 'DAPRODUSTAT [INN]', 'DAPRODUSTAT [JAN]', 'DAPRODUSTAT [USAN]', 'DAPRODUSTAT [WHO-DD]', 'Daprodustat; GSK1278863', 'Daprodustat (JAN/USAN/INN)', 'GTPL8455', 'Daprodustat (GSK1278863)', 'CHEMBL3544988', 'SCHEMBL21725048', 'CHEBI:229223', 'DTXSID501337360', 'AMY27907', 'BCP16766', 'EX-A1121', 'BDBM50606586', 's8171', 'AKOS027439964', 'CCG-268574', 'CS-5453', 'DB11682', 'SB19761', 'AC-30915', 'BG166670', 'HY-17608', 'MS-26596', 'NS00073632', 'D10874', 'A902761', 'Q27076986', 'N-[(1,3-dicyclohexyl-2,4,6-trioxohexahydropyrimidin-5-yl)carbonyl]glycine', '{[(1,3-dicyclohexyl-2,4,6-trioxohexahydropyrimidin-5-yl)carbonyl]amino}acetic acid', 'Daprodustat;(1,3-dicyclohexyl-2,4,6-trioxohexahydropyrimidine-5-carbonyl)glycine', 'Daprodustat', 'Daprodustat', '960539-70-2']	393.189986	1.2595999999999992	negative	mcedrug	pluskal_fda_drugs_5005_N9_id
PWACSDKDOHSSQD-IUTFFREVSA-N	PWACSDKDOHSSQD	Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1	Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1	ACRIVASTINE	['ACRIVASTINE', '87848-99-5', 'Semprex', 'Acrivastin', 'Acrivastinum', 'Acrivastina', 'BW 825C', 'BW-825C', 'BW A825C', 'CHEBI:83168', '(E)-6-((E)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid', '2-Propenoic acid, 3-(6-(1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl)-2-pyridinyl)-, (E,E)-', 'A20F9XAI7W', '(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid', '2-Propenoic acid,3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-,(2E)-', 'DTXSID6022555', 'BW825C', 'NCGC00182053-02', 'Acrivastinum [Latin]', 'Acrivastina [Spanish]', '(E)-3-(6-((E)-3-(Pyrrolidin-1-yl)-1-(p-tolyl)prop-1-en-1-yl)pyridin-2-yl)acrylic acid', 'Acrivastine [USAN:INN:BAN]', '(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}acrylic acid', 'Acrivastine (USAN/INN)', 'UNII-A20F9XAI7W', '(E)-6-((E)-3-(1-Pyrrolidinyl-1-p-tolylpropenyl)-2-pyridinacrylsaeure', 'ACRIVASTINE [MI]', 'ACRIVASTINE [INN]', 'ACRIVASTINE [USAN]', 'ACRIVASTINE [VANDF]', 'SCHEMBL4702', 'ACRIVASTINE [MART.]', 'CHEMBL1224', 'ACRIVASTINE [WHO-DD]', 'MLS006010115', 'BIDD:GT0209', 'BW270C', 'DTXCID702555', 'Acrivastine, >=98% (HPLC)', 'ACRIVASTINE [ORANGE BOOK]', 'PWACSDKDOHSSQD-IUTFFREVSA-N', 'HMS3886E20', 'BCP06189', 'HY-B1510', 'Tox21_113015', 'AC-912', 'BDBM50487466', 'Benadryl Allgy Relief Plus Decongest', 'MFCD00869830', 's5718', 'AKOS005067182', 'SEMPREX-D COMPONENT ACRIVASTINE', 'CS-6454', 'DB09488', 'NCGC00182053-03', '(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid', 'ACRIVASTINE COMPONENT OF SEMPREX-D', 'AS-14623', 'SMR004701250', 'CAS-87848-99-5', 'NS00003303', 'D02760', 'D70156', 'EN300-7363287', 'A916142', 'Q342745', 'SR-01000942220', 'Q-200590', 'SR-01000942220-1', '(E)-3-{6-[3-pyrrolidino-1-(4-tolyl)prop-1E-enyl]-2-pyridyl}acrylic acid', '6-(3-(1-PYRROLIDINYL)-1-P-TOLYLPROPENYL)-2-PYRIDINEACRYLIC ACID', '3-(6-(1-(4-METHYLPHENYL)-3-(1-PYRROLIDINYL)-1-PROPENYL)-2-PYRIDINYL)-', '(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid', '2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-, (2E)-', 'ACRIVASTINE', 'Acrivastine', '87848-99-5']	348.183778	3.7964800000000025	positive	mcedrug	pluskal_fda_drugs_5005_N9_id
VHGCDTVCOLNTBX-QGZVFWFLSA-N	VHGCDTVCOLNTBX	CNCCC(Oc1ccccc1C)c1ccccc1	CNCC[C@@H](Oc1ccccc1C)c1ccccc1	Atomoxetine	['Atomoxetine', '83015-26-3', 'Tomoxetine', '(-)-Tomoxetine', 'Tomoxetina', 'Tomoxetinum', 'Strattera', 'Tomoxetinum [Latin]', 'Tomoxetina [Spanish]', '(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine', 'HSDB 7352', 'UNII-ASW034S0B8', 'ASW034S0B8', 'CHEBI:127342', 'methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine', 'DTXSID9044297', 'AD109 COMPONENT ATOMOXETINE', '(R)-Tomoxetine', 'AD-109 COMPONENT ATOMOXETINE', 'Tomoxetinum (Latin)', '(R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine', 'Benzenepropanamine, N-methyl-gamma-(2-methylphenoxy)-, (gammaR)-', 'Tomoxetine [INN]', 'Atomoxetine [INN]', 'CHEMBL641', 'Atomoxetine [INN:BAN]', 'atomoxetinum', 'Atomoxetina', 'Ginseng america', 'Tocris-2011', 'Atomoxetine (USP/INN)', 'ATOMOXETINE [MI]', 'PST1 - Psychostimulants', 'ATOMOXETINE [HSDB]', 'ATOMOXETINE [VANDF]', 'SCHEMBL34268', 'ATOMOXETINE [WHO-DD]', '(R)-N-methyl-3-(2-methylphenoxy)benzenepropanamine', 'GTPL7118', 'HSDB7352', '(R)-N-Methyl-gamma-(2-methylphenoxy)benzenepropanamine', 'DTXCID7024297', 'HSDB-7352', 'N06BA09', 'VHGCDTVCOLNTBX-QGZVFWFLSA-N', 'AD313 COMPONENT ATOMOXETINE', 'BDBM50366567', 'PDSP1_000504', 'PDSP2_000502', 'AD-313 COMPONENT ATOMOXETINE', 'AKOS015961834', 'AC-5316', 'DB00289', 'NCGC00025345-01', 'AC-25548', 'HY-107370', 'NS00000414', 'D07473', 'AB00698501_08', 'EN300-17832026', 'N-methyl-3-(3-(o-tolyloxy)phenyl)propan-1-amine', 'Q417240', 'Q-200658', 'BRD-K20141153-003-03-8', '1027094-45-6', 'Atomoxetine hydrochloride', 'Atomoxetine HCL', '82248-59-7', 'TOMOXETINE HYDROCHLORIDE', '(R)-Tomoxetine hydrochloride', '(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine hydrochloride', '(R)-(-)-Tomoxetine hydrochloride', 'LY 139603', 'Atomoxetine hydrochloride [USAN]', 'Atomoxetine (hydrochloride)', 'Atomoxetine, HCl', 'UNII-57WVB6I2W0', 'Atomoxetine (as hydrochloride)', '57WVB6I2W0', 'DTXSID2044266', 'LY-139603', 'CHEBI:331697', '(-)-N-Methyl-3-phenyl-3-(o-tolyloxy)propylamine hydrochloride', 'NSC-759104', 'DTXCID0024266', 'MFCD06410992', 'NSC 759104', '(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride', 'HCl, Atomoxetine', 'ATOMOXETINE HYDROCHLORIDE (MART.)', 'ATOMOXETINE HYDROCHLORIDE [MART.]', 'ATOMOXETINE HYDROCHLORIDE (USP-RS)', 'ATOMOXETINE HYDROCHLORIDE [USP-RS]', 'SMR000469177', 'CAS-82248-59-7', 'ATOMOXETINE HYDROCHLORIDE (EP MONOGRAPH)', 'ATOMOXETINE HYDROCHLORIDE [EP MONOGRAPH]', 'ATOMOXETINE HYDROCHLORIDE (USP MONOGRAPH)', 'ATOMOXETINE HYDROCHLORIDE [USP MONOGRAPH]', 'Hydrochloride, Atomoxetine', '(-)-N-methyl-3-phenyl-3-(o-tolyloxy)-propylamine hydrochloride', 'Strattera (TN)', '(R)-ATOMOXETINE HYDROCHLORIDE', 'LY-135252', 'NCGC00016056-02', 'CHEMBL1702', 'ATOMXETINE HYROCHLORIDE', 'MLS001401377', 'MLS002153176', 'SCHEMBL122111', 'ATOMOXETINE HCL [VANDF]', 'Atomoxetine hydrochloride- Bio-X', 'LY 139603 HCl', 'LUCXVPAZUDVVBT-UNTBIKODSA-N', 'HMS3413C05', 'HMS3677C05', '(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-aminehydrochloride', '(R)-Tomoxetine hydrochloride, solid', 'Tox21_110292', 'Atomoxetine hydrochloride (JAN/USP)', 'LY-139602 [(+)-isomer]', 's3175', 'ATOMOXETINE HYDROCHLORIDE [MI]', 'AKOS015920150', 'Benzenepropanamine, N-methyl-gamma-(2-methylphenoxy)-, hydrochloride, (-)-', 'Tox21_110292_1', 'ATOMOXETINE HYDROCHLORIDE [JAN]', 'CCG-100874', 'CS-1085', 'KS-1223', 'NC00124', 'Atomoxetine for impurity A identification', 'NCGC00025345-02', 'ATOMOXETINE HYDROCHLORIDE [WHO-DD]', 'BM164222', 'HY-17385', 'AM20060733', 'NS00076233', 'SW197504-3', 'ATOMOXETINE HYDROCHLORIDE [ORANGE BOOK]', 'D02574', 'EN300-18528139', 'SR-01000597779', 'SR-01000763397', 'SR-01000597779-1', 'SR-01000763397-3', 'Q27225729', 'F0001-2408', 'Atomoxetine Hydrochloride 1.0 mg/ml in Methanol (as free base)', '(-)-N-methyl-gamma(2-methylphenoxy)benzenepropamine Hydrochloride', '(R)-N-Methyl-?-(2-methylphenoxy)-benzenepropanamine hydrochloride', '(R)-N-Methyl-3-(2-methylphenoxy)-3-phenylpropylamine Hydrochloride', '(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)-propan-1-amine hydrochloride', '(R)-N-METHYL-3-PHENYL-3-(O-TOLYLOXY)PROPAN-1-AMINE HCL', 'methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride', '(3R)-N-Methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine monohydrochloride', '(R)-(-)-N-methyl-3-(2-methylphenoxy)-3-phenylpropylamine hydrochloride', '(R)-N-Methyl-gamma-(2-methyl-phenoxy)benzenepropanamine hydrochloride', '(r)-n-methyl-gamma-(2-methylphenoxy)-benzenepropanamine hydrochloride', 'Atomoxetine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'METHYL-((R)-3-PHENYL-3-O-TOLYLOXY-PROPYL)-AMINE HYDROCHLORIDE', 'Atomoxetine for impurity A identification, European Pharmacopoeia (EP) Reference Standard', 'Atomoxetine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Atomoxetine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'BENZENEPROPANAMINE, N-METHYL-.GAMMA.-(2-METHYLPHENOXY)-, HYDROCHLORIDE, (-)', 'BENZENEPROPANAMINE, N-METHYL-gamma-(2-METHYLPHENOXY)-, HYDROCHLORIDE, (-)', 'Atomoxetine', 'Atomoxetine (hydrochloride)', '82248-59-7']	255.162314	3.152790000000002	positive	mcedrug	pluskal_fda_drugs_5005_N9_id
YWXYYJSYQOXTPL-SLPGGIOYSA-N	YWXYYJSYQOXTPL	O=[N+]([O-])OC1COC2C(O)COC12	O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O	ISOSORBIDE MONONITRATE	"['ISOSORBIDE MONONITRATE', '16051-77-7', 'Isosorbide 5-mononitrate', 'Imdur', 'Corangin', 'Monosorbitrate', 'Monoket', 'Isosorbide 5-nitrate', 'Isosorbide-5-mononitrate', 'Elantan', 'Mononit', 'ISMN', 'ISMO', 'Monosordil', 'Monolong', 'Monopront', 'Nitramin', 'Orasorbil', 'Promocard', 'Sigacora', 'Sorbimon', 'Turimonit', 'Vasdilat', 'Duride', 'Imtrate', 'Ismexin', 'Medocor', 'Monicor', 'Olicard', 'Pertil', 'Uniket', 'Ismox', 'Monodur Durules', 'Mono Corax', 'Monisid', 'Monocord', 'Monocedocard', 'Monosorb', 'Isosorbidi mononitras', 'isosorbide-5-nitrate', '1,4:3,6-Dianhydro-D-glucitol 5-nitrate', 'IS 5-MN', ""Mononitrate d'isosorbide"", 'Iso-5-mononitrate', 'Isosorbidi mononitras [Latin]', 'Mononitrato de isosorbida', 'Monomax', ""Mononitrate d'isosorbide [French]"", 'IS-5-MN', 'AHR-4698', 'Mononitrato de isosorbida [Spanish]', 'IS-5MN', 'Monosorb XL 60', 'D-Glucitol, 1,4:3,6-dianhydro-, 5-nitrate', 'BM 22.145', 'BM-22-145', 'Diluted isosorbide mononitrate', 'NSC-758619', 'CHEBI:6062', 'Monizid', 'DTXSID9023176', '(3R,3aS,6S,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate', '1,4:3,6-dianhydro-5-O-nitro-D-glucitol', 'LX1OH63030', 'vasotrate', 'Epicordin', 'Monoclair', 'Monotrate', 'Olicardin', 'Percorina', 'Edistol', 'Etimonis', 'Isomonat', 'Isomonit', 'Multitab', 'Titarane', 'Conpin', 'Imazin', 'Imodur', 'Isomon', 'Iturol', 'Monis', 'Nitex', 'Plodin', 'IHD', 'MonoSigma', 'Elantan Retard', 'Mono-Sanorania', 'Monoket Retard', 'Elantan Long', 'Imdur Durules', 'Corangin SR', 'Mono Mack', 'Mono-Mack', 'BM-22145', 'Conpin Retardkaps', 'Fem-Mono', 'ISMN Lannacher', 'Monoket OD', 'ISMN Apogepha', 'ISMN Heumann', 'ISMN Basics', 'Pentacard 20', 'BM-22.145', 'Mono Corax Retard', 'DTXCID003176', 'ISMN Hexal', 'ISMN Stada', 'Monocord 20', 'Monocord 40', 'Monolong 40', 'Monolong 60', 'BM 22.145IS 5-MNAHR-4698', 'ISMN Atid', 'Mononit 20', 'Mononit 40', 'Isopen-20', 'Monocord 50 SR', 'Mononit Retard 50', '5-Ismn', 'Imdur 60', 'ISMN AbZ', 'Monit 20', 'ISMN AL', 'Ismo-20', 'MFCD00143462', 'monocinque', 'IS 5MN', '(3r,3as,6s,6ar)-6-hydroxyhexahydrofuro[3,2-b]furan-3-yl nitrate', 'Isosorbide dinitrate isosorbide-5-mononitrate', 'Glucitol, 1,4:3,6-dianhydro-, 5-nitrate, D-', 'ISOSORBIDE MONONITRATE (MART.)', 'ISOSORBIDE MONONITRATE [MART.]', 'AHR 4698', '1,4:3,6-dianhydro-5-O-nitro-D-erythro-hexitol', 'CCRIS 1911', 'Imdur (TN)', 'ISOSORBIDE MONONITRATE (USP IMPURITY)', 'ISOSORBIDE MONONITRATE [USP IMPURITY]', 'Ismo (TN)', 'BM 22-145', 'DILUTED ISOSORBIDE MONONITRATE (USP-RS)', 'DILUTED ISOSORBIDE MONONITRATE [USP-RS]', 'SR-05000001872', 'EINECS 240-197-2', 'UN3251', 'DILUTED ISOSORBIDE MONONITRATE (USP MONOGRAPH)', 'DILUTED ISOSORBIDE MONONITRATE [USP MONOGRAPH]', 'BRN 5851319', 'Leicester', 'ISOSORBIDE DINITRATE, DILUTED IMPURITY C (EP IMPURITY)', 'ISOSORBIDE DINITRATE, DILUTED IMPURITY C [EP IMPURITY]', 'UNII-LX1OH63030', 'NCGC00159334-02', 'isorbide mononitrate', 'isosorbide-mononitrate', '[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate', 'Isosobide-5-mononitrate', '5-Isosorbide mononitrate', 'Isosorbide Mononitrate ER', 'Isosorbide Mononitrate,(S)', 'CHEMBL1311', 'Isosorbide mononitrate [USAN:USP:INN:BAN:JAN]', 'SCHEMBL26781', 'GTPL7052', 'NIOSH/LZ4385560', 'Isosorbide-5-nitrate (IS-5-N)', 'HMS2093K07', 'HMS3715I08', 'Pharmakon1600-01503807', 'HY-B0642', 'ISOSORBIDE MONONITRATE [INN]', 'ISOSORBIDE MONONITRATE [JAN]', 'Tox21_111581', 'ISOSORBIDE MONONITRATE [USAN]', 'NSC758619', 's4633', 'ISOSORBIDE MONONITRATE [VANDF]', 'AKOS005110986', 'AC-8830', 'CCG-213200', 'CS-3495', 'DB01020', 'ISOSORBIDE MONONITRATE [WHO-DD]', 'NSC 758619', 'Isosorbide mononitrate (JP17/USP/INN)', 'NCGC00167981-01', 'NCGC00167981-03', 'D-1,4:3,6-Dianhydroglucitol 5-nitrate', '1,4:3,6-Dianhydrosorbitol 5-mononitrate', 'SBI-0206724.P001', 'CAS-16051-77-7', 'ISOSORBIDE MONONITRATE [ORANGE BOOK]', 'I0403', 'LZ43855600', 'NS00004528', 'C07714', 'D00630', 'W15583', 'AB01563284_01', 'EN300-19636279', 'Q423401', 'SR-05000001872-1', 'SR-05000001872-2', 'W-107977', 'BRD-K82225283-001-01-5', 'Isosobide-5-mononitrate [UN3251]  [Flammable solid]', 'Isosorbide Mononitrate 1.0 mg/ml in Dimethyl Sulfoxide', 'ISOSORBIDE DINITRATE ISOSORBIDE-5-MONONITRATE [MI]', 'Isosorbide 5-Mononitrate (1.0 mg/mL in Dimethyl Sulfoxide)', '[(3R,3aS,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl] nitrate', 'ISOSORBIDE MONONITRATE', 'Isosorbide mononitrate', '16051-77-7']"	191.042987	-1.2782000000000004	missing	mcedrug	pluskal_fda_drugs_5005_N9_id
DDHUTBKXLWCZCO-UHFFFAOYSA-N	DDHUTBKXLWCZCO	COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1	COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1	Pinaverium	['Pinaverium', '59995-65-2', '4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium', 'Pinaverium ion', 'Pinaverium cation', '4-(2-Bromo-4,5-dimethoxybenzyl)-4-(2-(2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy)ethyl)morpholin-4-ium', 'NCGC00181763-01', 'U2368VVE7O', 'UNII-U2368VVE7O', 'Morpholinium, 4-((2-bromo-4,5-dimethoxyphenyl)methyl)-4-(2-(2-(6,6-dimethylbicyclo(3.1.1)hept-2-yl)ethoxy)ethyl)-', '4-(6-Bromoveratryl)-4-(2-(2-(6,6-dimethyl-2-norpinyl)ethoxy)ethyl)morpholinium bromide', 'SCHEMBL312166', 'CHEMBL1909324', 'DTXSID90860655', 'CHEBI:135811', 'BDBM50101975', 'DB09090', 'Q1236146', '4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-{2-[2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy]ethyl}morpholin-4-ium', 'Pinaverium bromide', '53251-94-8', 'Pinaverium', 'Pinaverium bromide', '53251-94-8']	510.221347	4.312770000000003	positive	mcedrug	pluskal_fda_drugs_5005_N9_id
ACWZRVQXLIRSDF-UHFFFAOYSA-N	ACWZRVQXLIRSDF	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F	Binimetinib	['Binimetinib', '606143-89-9', 'MEK162', 'ARRY-162', 'Mektovi', 'ARRY-438162', 'MEK-162', '5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide', 'NVP-MEK162', 'binimetinibum', 'ARRY 162', 'Binimetinib (MEK-162)', 'ARRY 438162', 'MEK162 (ARRY-162, ARRY-438162)', 'UNII-181R97MR71', 'MEK162(Binimetinib)', '181R97MR71', 'CHEBI:145371', 'MFCD22124525', 'Binimetinib (MEK162, ARRY-162, ARRY-438162)', '5-((4-bromo-2-fluorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide', '6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', '4-Quinazolinamine, N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-[[(3aa,5a,6aa)-octahydro- 2-methylcyclopenta[c]pyrrol-5-yl]methoxy]-', '5-(4-Bromo-2-fluoroanilino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide', '5-((4-bromo-2-fluorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide.', '5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide', '6-[(4-bromo-2-fluorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', 'N-(2-hydroxyethoxy)-4-fluoro-5-(2-fluoro-4-bromophenylamino)-1-methyl-1H-benzoimidazole-6-carboxamide', 'Binimetinib [USAN:INN]', 'C17H15BrF2N4O3', '1H-BENZIMIDAZOLE-6-CARBOXAMIDE, 5-((4-BROMO-2-FLUOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-', '1H-Benzimidazole-6-carboxamide, 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', '5-((4-bromo-2-fluorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide', '5-((4-BROMO-2-FLUOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', '5-(4-BROMO-2-FLUOROPHENYLAMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZO(D)IMIDAZOLE-6-CARBOXAMIDE', '5-(4-Bromo-2-fluorophenylamino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide', 'Mektovi (TN)', 'ARRY-162; ARRY-438162; MEK 162; ARRY 162; ARRY 438162', 'Binimetinib; Mek162', 'BINIMETINIB [MI]', 'Binimetinib (MEK162)', 'BINIMETINIB [INN]', 'BINIMETINIB [JAN]', 'Binimetinib (JAN/USAN)', 'BINIMETINIB [USAN]', 'BINIMETINIB [WHO-DD]', 'MLS006011180', 'SCHEMBL570088', 'GTPL7921', 'CHEMBL3187723', 'AMY9056', 'BINIMETINIB [ORANGE BOOK]', 'DTXSID70209422', 'L01XE41', 'MEK 162', 'ACWZRVQXLIRSDF-UHFFFAOYSA-N', 'ARRY-162,MEK-162', 'BDBM520649', 'HMS3652J14', 'HMS3747G09', 'BCP06780', 'EX-A1024', 'NSC764042', 'NSC788187', 'NSC799361', 's7007', 'AKOS026750517', 'CCG-269133', 'CS-0627', 'DB11967', 'NSC-764042', 'NSC-788187', 'NSC-799361', 'SB16501', 'NCGC00345804-01', 'NCGC00345804-10', '1073666-70-2', 'AC-29023', 'AS-16706', 'HY-15202', 'SMR004702949', 'SY284756', 'cas:606143-89-9;MEK162', 'NS00072273', 'SW219910-1', 'D10604', 'EN300-7411873', 'Binimetinib;MEK-162; ARRY-162;ARRY-438162', 'J-516581', 'Q19903515', 'US11147816, Binimetinib (ARRY-162, ARRY-438162)', '5-((4-BROMO-2-FLUOROPHENYLAMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZO (D) IMIDAZOLE-6-CARBOXAMIDE', '5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methylbenzimidazole-6-carboxamide', '6-(4-bromo-2-fluorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxyethyoxy)-amide', 'QO7', 'Binimetinib', 'Binimetinib', '606143-89-9']	440.029559	1.7669499999999996	both	mcedrug	pluskal_fda_drugs_5005_N9_id
NEMGRZFTLSKBAP-LBPRGKRZSA-N	NEMGRZFTLSKBAP	CC(NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O	C[C@H](NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O	Safinamide	['Safinamide', '133865-89-1', '(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide', '(2S)-2-[[4-[(3-Fluorophenyl)methoxy]phenyl]methylamino]propanamide', 'Xadago', 'EMD 1195686', 'EMD-1195686', 'UNII-90ENL74SIG', '90ENL74SIG', 'Fce-26743', '2-(4-(3-Fluorobenzyloxy)benzylamino)propionamide', 'CHEMBL396778', 'EC 603-772-2', '(S)-2-(((4-((3-Fluorophenyl)methoxy)phenyl)methyl)amino)propanamide', 'DTXSID601010282', '(2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanamide', 'N2-(4-((3-Fluorbenzyl)oxy)benzyl)-L-alaninamid', 'CHEMBL48582', 'Propanamide, 2-(((4-((3-fluorophenyl)methoxy)phenyl)methyl)amino)-, (S)-', 'Safinamide [USAN:INN]', 'safinamidum', '(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propanamide', 'Safinamida', 'SAFINAMIDE [MI]', 'SAFINAMIDE [INN]', 'Safinamide (USAN/INN)', 'SAFINAMIDE [USAN]', 'SAFINAMIDE [WHO-DD]', 'SCHEMBL69350', '2(s)-(4-(3-fluorobenzyloxy)benzylamino)propionamide', 'GTPL8291', 'BDBM19187', 'N04BD03', 'CHEBI:134718', 'NEMGRZFTLSKBAP-LBPRGKRZSA-N', 'DTXCID701436700', 'HMS3886M21', 'AMY38831', 'BCP12082', 'EX-A2759', 'BDBM50078694', 'MFCD00897036', 's5357', 'AKOS016002015', 'CCG-267489', 'CS-0556', 'DB06654', 'ER-0076', 'NCGC00346529-01', 'NCGC00346529-03', 'AC-26829', 'HY-70057', 'NS00001226', 'S0935', 'D10158', 'A888007', 'EN300-18567503', '(S)-2[4-(3-fluorobenzyloxy)benzylamino]propanamide', 'J-506604', 'Q2211523', '(5)-2-[4-(3-fluorobenzyloxy)benzylamino]propanamide', '(S)-2-((4-(3-fluorobenzoxy)benzyl)amino)propanamide', '(S)-2-[4-(3-fluorobenzyloxy)benzylamino]propanamide', '(S)-2[4-(3-fluorobenzyloxy)benzylamino] propanamide', '(2S)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide', '2(S)-[4-(3-Fluorobenzyloxy) benzylamino] propionamide', '(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propionamide', '(+-)-(S)-2-((p-((m-Fluorobenzyl)oxy)benzyl)amino)propionamide', '(S)-2-[4-(3-Fluoro-benzyloxy)-benzylamino]-propionamide; compound with methanesulfonic acid', 'EMD 1195686;FCE 26743;EMD-1195686;EMD1195686;FCE-26743', 'SAFINAMIDE:(S)-(+)-2-[4-(3-FLUOROBENZYLOXY)BENZYLAMINO]PROPANAMIDEMETHANSULFONATE', 'Safinamide', 'Safinamide', '133865-89-1']	302.143056	1.79627	positive	mcedrug	pluskal_fda_drugs_5005_N9_id
RCINICONZNJXQF-MZXODVADSA-N	RCINICONZNJXQF	CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O	33069-62-4	['33069-62-4', 'P88XT4IS4D', 'Paclitaxel', 'Taxol', 'Taxol A', 'Yewtaxan', 'Genaxol', 'Plaxicel', 'Abraxane', 'Ebetaxel', 'Genetaxyl', 'Capxol', 'Paxene', 'Onxol', 'Cyclopax', 'Genexol', 'Intaxel', 'Mitotax', 'TaxAlbin', 'OncoGel', 'Pacliex', 'Paxceed', 'EmPAC', 'Onxal', 'Zisu', 'Taxus stent', 'Taxus Liberte', 'ABI-007', 'Padexol', 'EndoTAG 1', 'LipoPac', 'Tocosol Paclitaxel', '(-)-Paclitaxel', 'Nanoxel', 'Paclitaxol', 'Sindaxel', 'NSC-125973', 'Coroflex Please', 'Cypher select', 'Taxus Express', 'LEP-ETU', 'Genexol-PM', '(NAB)-Paclitaxel', 'MBT 0206', 'Infinnium', 'Taxus', 'HSDB 6839', 'ABI 007', 'DHP 107', 'DHP-107', 'Abraxane I.V. Suspension', 'BMS 181339-01', 'BMS-181339-01', 'UNII-P88XT4IS4D', 'DRG-0190', 'Paclitaxel (Taxol)', 'NK 105', 'NSC125973', 'Paclitaxel (taxus canadensis)', 'QW 8184', 'CCRIS 8143', 'Liposome-entrapped paclitaxel easy-to-use', 'DTXSID9023413', 'CHEBI:45863', 'ABI-007 COMPONENT PACLITAXEL', 'IG 001', 'MFCD00869953', 'NK-105', '5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'QW-8184', 'CHEMBL428647', 'DTXCID603413', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b-diyl diacetate', 'nab-paclitaxel', 'ORAXOL COMPONENT PACLITAXEL', 'Paclitaxel [USAN:USP:INN:BAN]', 'Abraxane (albumin-bound suspension)', 'ABRAXANE COMPONENT PACLITAXEL', 'MBT-0206', 'NSC 125973', 'ABI 007 COMPONENT PACLITAXEL', '(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester', 'NCGC00164367-01', 'NAB-PACLITAXEL COMPONENT PACLITAXEL', 'PACLITAXEL (MART.)', 'PACLITAXEL [MART.]', 'PACLITAXEL (USP-RS)', 'PACLITAXEL [USP-RS]', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate', 'PACLITAXEL (EP MONOGRAPH)', 'PACLITAXEL (USP IMPURITY)', 'PACLITAXEL [EP MONOGRAPH]', 'PACLITAXEL [USP IMPURITY]', 'Anzatax', 'Cynviloq', 'PACLITAXEL (USP MONOGRAPH)', 'PACLITAXEL [USP MONOGRAPH]', 'Xorane', 'Paclitaxel (USAN:USP:INN:BAN)', 'Bris Taxol', 'Taxol, Bris', '7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.', 'SMR000857385', 'EndoTAG-1', 'SR-01000075350', 'paclitaxelum', 'Nanotaxel', 'Paclical', 'Pacligel', 'Paxoral', 'Paclitaxel,(S)', 'Abraxane (TN)', '(2alpha,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', '[diacetoxy-[(2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-dihydroxy-tetramethyl-oxo-[?]yl] benzoate', '4alpha,10beta-bis(acetyloxy)-13alpha-((2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy)-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', '4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', 'Paclitaxel; 5beta,20-Epoxy-1,7beta-dihydroxy-9-oxotax-11-ene-2alpha,4,10beta,13alpha-tetrayl 4,10-diacetate 2-benzoate 13-[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate]; Taxol; Docetaxel Anhydrous Impurity F; Docetaxel Impurity F', 'Taxol (Paclitaxel)', 'CAS-33069-62-4', 'BMS-181339', 'Paclitaxel-SSMM-VIP', 'P-SSMM-VIP', 'PACLITAXEL [MI]', 'PACLITAXEL [INN]', 'PACLITAXEL [JAN]', 'Prestwick3_000155', 'PACLITAXEL [HSDB]', 'PACLITAXEL [USAN]', 'PACLITAXELPACLITAXEL', 'TAXOL (TN)', 'PACLITAXEL [VANDF]', 'SCHEMBL3976', '3PPC5TL76P', 'Nova-12005', 'PACLITAXEL [WHO-DD]', 'Paclitaxel, Taxus brevifolia', 'BIDD:PXR0046', 'BSPBio_000290', 'KBioGR_002509', 'KBioSS_002517', 'Paclitaxel (JAN/USP/INN)', 'MLS002154218', 'MLS002695976', 'OAS-PAC-100', 'PACLITAXEL [EMA EPAR]', 'BPBio1_000320', 'GTPL2770', 'MEGxp0_001940', 'Taxol (TN) (Bristol Meyers)', 'PACLITAXEL [GREEN BOOK]', 'PACLITAXEL [ORANGE BOOK]', 'ACon1_002231', 'KBio2_002509', 'KBio2_005077', 'KBio2_007645', 'KBio3_002987', 'ANX-513', 'DHP-208', 'DTS-301', 'L01CD01', 'SDP-013', 'cMAP_000068', 'HMS2090D07', 'HMS2095O12', 'HMS2231A16', 'HMS3712O12', 'HY-B0015', 'MPI-5018', 'Tox21_112107', 'BDBM50001839', 'NSC745099', 'AKOS007930675', 'AKOS015969673', 'AKOS025312303', 'CCG-220155', 'CS-1145', 'DB01229', 'GS-6554', 'NSC-745099', 'NCGC00164367-02', 'NCGC00164367-03', 'NCGC00164367-04', 'NCGC00164367-05', 'NCGC00164367-10', 'Paclitaxel, From Taxus brevifolia, 95%', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-Dodecahydro-4,6,9,11,12,12b-hexahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one 6,12b-diacetate, 12-benzoate, 9-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'NCI60_000601', 'Paclitaxel, from Taxus yannanensis, powder', '1ST000431', 'PACLITAXEL IMPURITY L [EP IMPURITY]', 'AB00513812', 'D00491', 'EN300-117275', 'M02242', 'N88686', 'AB00513812-02', 'AB00513812-03', 'Paclitaxel, Antibiotic for Culture Media Use Only', 'Q423762', '7,4]benz[1,2-b]oxete,benzenepropanoic acid deriv.', 'Q-201533', 'SR-01000075350-1', 'SR-01000075350-3', 'SR-01000075350-6', 'SR-01000075350-7', 'SR-01000075350-9', 'BRD-K62008436-001-03-1', 'BRD-K62008436-001-05-6', 'BRD-K62008436-001-22-1', 'Paclitaxel, from semisynthetic (from Taxus sp.), >=97%', 'Paclitaxel, European Pharmacopoeia (EP) Reference Standard', 'Paclitaxel, from Taxus brevifolia, >=95% (HPLC), powder', 'Paclitaxel, United States Pharmacopeia (USP) Reference Standard', '12-benzoate, 9-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'Paclitaxel protein-bound particles for injectable suspension (albumin-bound)', 'Paclitaxel, Pharmaceutical Secondary Standard; Certified Reference Material', 'Paclitaxel natural for peak identification, European Pharmacopoeia (EP) Reference Standard', '(1S,2S,3R,4S,5R,7S,8S,10R,13S)-4,10-Diacetoxy-2-benzoyloxy-5,20-epoxy-1,7-dihydroxy-9-oxotax-11-en-13-yl  (2R,3S)-3-benzoylamino-2-hydroxy-3-phenylpropionate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-Dodecahydro 4,6,9,11,12,12b-hexahydroxy-4a,8,13,13-tetramethyl-7,11-methano 5Hcyclodeca(3,4)benz(1,2-b)oxet-5-one 6,12b-diacetate,', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-4,6,12b-Tris(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-beta-(benzoylamino)-alpha-hydroxybenzenepropanoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-(benzoylamino)-a-hydroxybenzenepropanoate', '(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate', '(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12', '(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate', ',12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester', ',13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)- (9CI)', '-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(aR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate', '[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]benzoate', '1203669-79-7', '4,7beta,10beta-tris(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1-hydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate', '5-BETA,20-EPOXY-1,2-ALPHA,4,7-BETA,10-BETA,13-ALPHA-HEXAHYDROXY-TAX-11-EN-9-ONE 4,10-DIACETATE 2-BENZOATE 13-ESTER WITH (2R,3S)-N-BENZOYL-3-PHENYL-ISOSERINE', '5beta,20-Epoxy-1,2 alpha, 4,7beta, 10beta, 13alpha-hexahydroxy tax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R, 3S)-N-benzoyl-3-phenylisoserine', 'BENZENEPROPANOIC ACID, .BETA.-(BENZOYLAMINO)-.ALPHA.-HYDROXY-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,11-DIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-', 'Benzenepropanoic acid, 6,12b-bis(acetyl oxy)-12-(benzoyloxy)- 2a,3,4,4a,5,6,9,10,11,12,12a,12b,- dodecahydro-4,11- dihydroxy-4a,8,13,13-tetramethyl-5-oxo- 7,11-methano- 1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR- [2a.alpha.,4.beta.,4a.beta.,6.beta.,9.alpha.(alpha. R*,.beta.S*),11.alpha.,12.alpha.,12a.alpha.,12b.alpha.]]-', 'Benzenepropanoic acid, b-(benzoylamino)-.alpha.-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (aR,bS)-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-4,6,12b-tris(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 4,6,12b-tris(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2a-alpha,4-beta,4a-beta,6-beta,9-alpha(alpha-R*,beta-S*),11-alpha,12-alpha,12a-alpha, 12b-alpha))-', 'Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha))-', 'Paclitaxel semi-synthetic for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Paclitaxel semi-synthetic for system suitability, European Pharmacopoeia (EP) Reference Standard', 'TAX-11-EN-9-ONE, 5-BETA,20-EPOXY-1,2-ALPHA,4,7-BETA,10-BETA,13-ALPHA-HEXA-HYDROXY-, 4,10-DIACETATE 2-BENZOATE 13-ESTER WITH (2R,3S)-N-BENZOYL-3-PHENYLISOSERINE', 'Tax-11-en-9-one, 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha- hexahydroxy-, 4,10-diacetate 2-benzoate, 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'TAX-11-EN-9-ONE, 5BETA,20-EPOXY-1,2ALPHA,4,7BETA,10BETA,13ALPHA-HEXAHYDROXY-, 4,10-DIACETATE 2-BENZOATE 13-ESTER WITH (2R,3S)-N-BENZOYL-3-PHENYLISOSERINE', 'Tax-11-en-9-one, 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha-hexahydroxy-, 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine (8CI)', 'Tax-11-en-9-one, 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha-hexahydroxy-, 4,10-diacetate 2-benzoate, 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', 'Tax-11-en-9-one,20-epoxy-1,2.alpha.,4,7.beta., 10.beta.,13.alpha.- hexahydroxy-, 4,10-diacetate 2- benzoate,13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine', '33069-62-4', 'Paclitaxel', '33069-62-4']	853.330955	3.5715700000000017	both	mcedrug	pluskal_fda_drugs_5005_N9_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Piperazine, 2-hydroxy-1,2,3-propanetricarboxylate (3:2)', 'Piperazine (citrate)', 'Anthecole', 'Antoban', 'Exelmin', 'Helmezine', 'Helmizin', 'Nemadital', 'Oxucide', 'Oxyzine', 'Parazine', 'Pinozan', 'Piperasol', 'Pipizan', 'Vermago', 'Exopin', 'Rhomex', 'Tasnon', 'Parazine citrate', 'Multifuge citrate', 'Pro pet', 'Pin-Tega', 'Piperazine citrate anhydrous', 'Ta-Verm', 'Vermizine (elixir)', 'Piperazine Citrate USP', 'RI85381D5G', 'Piperazine Citrate Telra', 'Piperazine, citrate (3:2)', 'Oxyzin', 'UNII-RI85381D5G', 'DAK 63', 'EINECS 205-622-8', 'NSC 86779', 'NSC-86779', 'AI3-27243', 'Dewormer', 'Pipralen', 'Liquid Dewormer', 'Tripiperazindicitrat', 'Arpezine (VAN)', 'Liquid Wormer Dogs', 'WORMICIDE', 'Roundworm liquidDe-wormer', 'Roundworm De-Wormer Liquid', 'Roundworm De-Wormer for Dogs', 'Sergeants Worm Away For Cats', 'Sergeants Worm Away For Dogs', 'PIPERAZINE CITRATE [MI]', 'CHEMBL3990694', 'CHEBI:79399', 'DTXSID40883334', 'JDDHUROHDHPVIO-UHFFFAOYSA-N', 'PIPERAZINI CITRAS ANHYDROUS', 'AKOS028109875', 'CS-3980', 'HY-17599', 'NS00079260', 'P0449', 'PIPERAZINE CITRATE ANHYDROUS [WHO-IP]', 'Dr. Jeff Liquid Wormer Cats Piperazine Citrate', 'PIPERAZINI CITRAS ANHYDROUS [WHO-IP LATIN]', 'W-108158', 'Q27288128', 'Piperazine, 2-hydroxy-1,2,3-propanetricarboxylate(3:2)', 'tripiperazine bis(2-hydroxypropane-1,2,3-tricarboxylate)', '144-29-6', 'citric acid', 'Piperazine (citrate)', '144-29-6']	192.027003	-1.2484999999999995	negative	mcedrug	pluskal_fda_drugs_5005_N10_id
BNQDCRGUHNALGH-UHFFFAOYSA-N	BNQDCRGUHNALGH	NC(CO)C(=O)NNCc1c(O)c(O)c(O)cc1	NC(CO)C(=O)NNCc1c(O)c(O)c(O)cc1	benserazide	"['benserazide', '322-35-0', 'Serazide', 'Ro 4-4602', 'Benserazida', 'Benserazidum', 'DL-Serine 2-(2,3,4-trihydroxybenzyl)hydrazide', 'Ro 44602', 'DL-Serine, 2-((2,3,4-trihydroxyphenyl)methyl)hydrazide', ""2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide"", ""2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide"", '762OS3ZEJU', 'CHEBI:64187', 'DL-Serine 2-((2,3,4-trihydroxyphenyl)methyl)hydrazide', 'Ro-4-4602', 'DL-serine 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide', 'Benserazide (as hydrochloride)', 'Benserazidum [INN-Latin]', 'Benserazida [INN-Spanish]', 'Benserazide [USAN:INN:BAN]', 'DL-Seryltrihydroxybenzylhydrazine', 'UNII-762OS3ZEJU', 'BRN 3984490', 'benserazid a', 'component of Madopa', 'Spectrum_000070', 'BENSERAZIDE [MI]', 'Prestwick0_000938', 'Prestwick1_000938', 'Prestwick2_000938', 'Prestwick3_000938', 'Spectrum2_000140', 'Spectrum3_000312', 'Spectrum4_000247', 'Spectrum5_000856', 'BENSERAZIDE [INN]', 'Benserazide (USAN/INN)', 'BENSERAZIDE [USAN]', 'BENSERAZIDE [MART.]', 'Lopac0_000233', 'SCHEMBL34522', 'BENSERAZIDE [WHO-DD]', 'BSPBio_000876', 'BSPBio_001904', 'KBioGR_000654', 'KBioSS_000470', 'cid_26964', 'Serine, 2-(2,3,4-trihydroxybenzyl)hyrazide, DL-', 'DivK1c_000469', 'SPBio_000220', 'SPBio_003045', 'BPBio1_000964', 'GTPL5150', 'CHEMBL1096979', 'DTXSID9022651', 'SCHEMBL20509005', 'BDBM49122', 'KBio1_000469', 'KBio2_000470', 'KBio2_003038', 'KBio2_005606', 'KBio3_001404', ""(2S)-2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide"", 'BNQDCRGUHNALGH-UHFFFAOYSA-N', 'NINDS_000469', 'HMS2089P07', 'MADOPAR COMPONENT BENSERAZIDE', 'PROLOPA COMPONENT BENSERAZIDE', 'AKOS015960744', 'CCG-204328', 'DB12783', 'SDCCGSBI-0050221.P005', 'IDI1_000469', 'NCGC00015163-03', 'NCGC00015163-04', 'NCGC00015163-06', 'NCGC00015163-08', 'NCGC00015163-17', 'NCGC00089783-02', 'AC-12038', 'DL-Seryl 2,3,4-trihydroxybenzylhydrazine', 'SBI-0050221.P004', 'HY-121275', 'AB00053423', 'CS-0081350', 'FT-0622614', 'NS00009834', 'D03082', 'AB00053423-13', 'AB00053423-14', 'AB00053423_15', 'AB00053423_16', 'EN300-26189428', 'Q818165', 'Serine, 2-(2,3,4-trihydroxybenzyl)hydrazide, dl-', 'BRD-A61194565-003-14-8', ""2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanohydrazide"", ""2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanohydrazide #"", ""2-amino-3-hydroxy-N''-(2,3,4-trihydroxybenzyl)propionohydrazide;hydrochloride"", ""2-amino-3-hydroxy-N''-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide;hydrochloride"", ""2-azanyl-3-oxidanyl-N''-[[2,3,4-tris(oxidanyl)phenyl]methyl]propanehydrazide;hydrochloride"", 'BENSERAZIDE HYDROCHLORIDE', '14919-77-8', 'Benserazide HCl', ""2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride"", 'Benzerazide hydrochloride', 'Benserazide (hydrochloride)', 'Ro 4-4602/001', 'Benserazide hydrochloride [JAN]', ""2'-(2,3,4-Trihydroxybenzyl)-DL-serinohydrazide monohydrochloride"", ""2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide hydrochloride"", 'DL-Serine 2-(2,3,4-trihydroxybenzyl)hydrazine hydrochloride', '14046-64-1', 'MLS000028424', 'B66E5RK36Q', 'DL-Serine 2-(2,3,4-trihydroxybenzyl)hydrazide hydrochloride', 'DTXSID0045412', ""(S)-2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride"", 'CHEBI:31262', 'MFCD00078571', 'NSC-755907', 'SMR000058421', 'Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide, hydrochloride (1:1)', ""2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide;hydrochloride"", 'DTXCID8025412', '3-hydroxy-1-oxo-1-[2-(2,3,4-trihydroxybenzyl)hydrazinyl]propan-2-aminium chloride', 'CCRIS 5092', 'SR-01000003044', 'EINECS 238-991-9', 'UNII-B66E5RK36Q', ""Benserazide hydrochloride; (2RS)-2-Amino-3-hydroxy-2'-(2,3,4-trihydroxybenzyl)propanohydrazide hydrochloride"", 'Opera_ID_1594', 'NCGC00016709-01', 'Madopa (Hoffmann-LaRoche)', 'CAS-14919-77-8', 'MLS001148252', 'MLS002222160', 'SCHEMBL364720', 'SPECTRUM1500137', 'CHEMBL1255778', 'HY-B0404A', 'Benserazide hydrochloride (JP17)', 'ULFCBIUXQQYDEI-UHFFFAOYSA-N', 'Benserazide hydrochloride - Bio-X', 'HMS1570L18', 'HMS1920G05', 'Pharmakon1600-01500137', 'BCP14068', 'CBA17287', 'Tox21_110573', 'Tox21_500233', 'CCG-38998', 'NSC755907', 's2453', 'Serine, 2-(2,3,4-trihydroxybenzyl)hydrazide, monohydrochloride, DL-', 'BENSERAZIDE HYDROCHLORIDE [MI]', 'AKOS007930267', 'DL-Serine, 2-((2,3,4-trihydroxyphenyl)methyl)hydrazide, monohydrochloride', 'Tox21_110573_1', 'AC-6825', 'LP00233', 'NSC 755907', 'SB44383', 'Benserazide middot HCl (Ro 4-4602)', 'BENSERAZIDE HYDROCHLORIDE [MART.]', 'NCGC00015163-09', 'NCGC00093698-01', 'NCGC00093698-02', 'NCGC00093698-03', 'NCGC00093698-04', 'NCGC00093698-05', 'NCGC00260918-01', 'AS-13683', 'BB166155', 'BENSERAZIDE HYDROCHLORIDE [WHO-DD]', 'B4108', 'EU-0100233', 'NS00076155', 'SW196391-3', 'B 7283', 'BENSERAZIDE HYDROCHLORIDE [EP MONOGRAPH]', 'D01653', 'D70746', 'Benserazide hydrochloride, >=98% (TLC), solid', 'A808862', 'SR-01000003044-2', 'SR-01000003044-8', 'W-108090', 'Q27114249', ""2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazidehydrochloride"", 'Benserazide hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'DL-Serine, 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide hydrochloride', ""2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)-propanehydrazide hydrochloride"", 'Benserazide for peak identification, European Pharmacopoeia (EP) Reference Standard', ""2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)-propanehydrazide hydrochloride;Benserazide HCl"", 'benserazide', 'Benserazide (hydrochloride)', '14919-77-8']"	257.101171	-3.1981399999999987	both	mcedrug	pluskal_fda_drugs_5005_N10_id
DYDCPNMLZGFQTM-UHFFFAOYSA-N	DYDCPNMLZGFQTM	Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F	Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F	Delafloxacin	['Delafloxacin', '189279-58-1', 'ABT-492', 'Baxdela', 'WQ-3034', '1-(6-AMINO-3,5-DIFLUOROPYRIDIN-2-YL)-8-CHLORO-6-FLUORO-7-(3-HYDROXYAZETIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID', 'ABT492', 'Abt 492', 'RX-3341', 'Delafloxacinum', 'Quofenix', '1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid', '3-Quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-', 'Abbott 492', 'Delafloxacin [USAN]', 'UNII-6315412YVF', '6315412YVF', 'DTXSID40172331', 'Delafloxacin (USAN)', '1-(6-amino-3,5-difluoro-2-pyridyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-quinoline-3-carboxylic acid', 'Delafloxacin [USAN:INN]', 'delafloxacine', 'delafloxacino', 'DelafloxacinABT-492', 'DELAFLOXACIN [MI]', 'DELAFLOXACIN [INN]', 'DELAFLOXACIN [WHO-DD]', 'SCHEMBL294694', 'CHEMBL2105637', 'DTXCID9094822', 'GTPL10799', 'AMY4217', 'Delafloxacin, >=98% (HPLC)', 'J01MA23', 'DYDCPNMLZGFQTM-UHFFFAOYSA-N', 'EX-A2331', 'BDBM50560872', 's1553', 'AKOS027270087', 'CS-1478', 'DB11943', 'SB16746', 'WQ 3034', 'NCGC00390187-01', 'NCGC00390187-02', 'AC-30739', 'AS-75147', 'HY-14814', 'Delafloxacin 100 microg/mL in Acetonitrile', 'FT-0697895', 'NS00069345', 'C73623', 'D09330', 'EN300-7380878', 'RX-3341; WQ-3034; ABT492; Delafloxacin', 'ABT-492(Delafloxacin, RX-3341, WQ-3034)', 'A-319492', 'Q5253067', '189279-58-1, 339591-82-1 (sodium salt)', '1-(6-amino-3,5-difluoropyridine-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidine-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', 'TE9', 'Delafloxacin meglumine', '352458-37-8', 'Delafloxacin (meglumine)', 'RX-3341 meglumine', 'WQ-3034 meglumine', 'ABT-492 meglumine', 'Delafloxacin meglumine [USAN]', 'N7V53U4U4T', 'DTXSID90188740', 'UNII-N7V53U4U4T', '1-Deoxy-1-(methylamino)-D-glucitol 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate (salt)', 'D-Glucitol, 1-deoxy-1-(methylamino)-, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-3-quinolinecarboxylate (salt)', 'Delafloxacin meglumine (USAN)', 'Delafloxacin meglumine (ABT492 meglumine; RX-3341 meglumine; WQ-3034 meglumine)', '(2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentaol 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate', '1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol', 'Baxdela (TN)', 'ABT492 meglumine', 'C25H29ClF3N5O9', 'SCHEMBL300983', 'CHEMBL2105638', 'DTXCID50111231', 'DELAFLOXACIN MEGLUMINE [MI]', 'EX-A3992', 'HY-14814A', 's4488', 'WQ-3034 AND ABT-492', 'AKOS025404885', 'CS-1479', 'DELAFLOXACIN MEGLUMINE [WHO-DD]', 'AC-36496', 'BS-16614', 'DELAFLOXACIN MEGLUMINE [ORANGE BOOK]', 'ABT-492;RX-3341;WQ-3034;Baxdela', 'D09331', 'D70784', 'A874684', 'Q27284685', '(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentaol 8-chloro-1-(3,5-difluoro-6-imino-1,6-dihydropyridin-2-yl)-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate', 'Delafloxacin', 'Delafloxacin (meglumine)', '352458-37-8']	440.049917	1.3832300000000006	both	mcedrug	pluskal_fda_drugs_5005_N10_id
SMTZFNFIKUPEJC-UHFFFAOYSA-N	SMTZFNFIKUPEJC	CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1	CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1	ROXATIDINE ACETATE	['ROXATIDINE ACETATE', '78628-28-1', 'Aceroxatidine', 'Pifatidine', 'Roxatidina', 'Roxatidinum', 'Roxane', 'ZUP3LSD0DO', 'Aceroxatidine; Pifatidine', '[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate', '2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate', 'Acetamide, 2-(acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-', '78628-28-1 (roxatidine acetate)', 'Roxatidinum [Latin]', 'Roxatidina [Spanish]', 'Acetamide, 2-(acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-', 'UNII-ZUP3LSD0DO', 'NCGC00167499-01', 'BRN 5829308', 'Roxatidine acetate [INN:BAN]', 'SR-01000763240', '2-Oxo-2-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)ethyl acetate', 'roxatidine-acetate', 'ROXATIDINEACETATE', '2-(Acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)acetamide', 'Roxatidine acetate (BAN)', 'SCHEMBL1393', 'CHEMBL46102', 'ROXATIDINE ACETATE [MI]', 'DTXSID2048325', 'CHEBI:94758', 'SMTZFNFIKUPEJC-UHFFFAOYSA-N', 'HMS2090N03', 'ROXATIDINE ACETATE [VANDF]', 'HY-B0305', 'ROXATIDINE ACETATE [WHO-DD]', 'BDBM50404032', 'AKOS005066299', 'AC-8537', 'DB08806', 'CS-0013784', 'NS00099003', 'D08495', 'AB00698491-07', 'AB00698491_08', 'AB00698491_09', 'A839385', 'A917547', 'L013395', 'SR-01000763240-3', 'Q20077596', '({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate', '2-hydroxy-N-[3-[3-(1-piperidylmethyl)phenoxy]propyl]acetamide hydrochloride', '2-oxo-2-(3-(3-(piperidin-1-ylmethyl)phenoxy)propylamino)ethyl acetate', 'ACETAMIDE, 2-(ACETYLOXY)-N-(3-(3-(1-PIPERIDINYLMETHYL)PHENOXY)PROPYL-', 'roxatidine acetate hydrochloride', '93793-83-0', 'ROXATIDINE ACETATE HCl', 'Altat', 'Gastralgin', 'HOE 760', 'TZU-0460', 'Hoe-760', 'Roxatidine (Acetate Hydrochloride)', 'Pifatidine hydrochloride', 'NSC-760384', 'DTXSID2046670', 'HOE 062 [ROXATIDINE]', '60426GOR1E', '2-Acetoxy-N-(3-(m-(1-piperidinylmethyl)phenoxy)propyl)acetamide hydrochloride', 'MFCD00941429', 'Neo H2', '2-oxo-2-(3-(3-(piperidin-1-ylmethyl)phenoxy)propylamino)ethyl acetate hydrochloride', 'DTXCID0026670', 'Aceroxatidine hydrochloride', '2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate hydrochloride', 'SMR000469144', 'Tzu 0460', 'CAS-93793-83-0', 'CCRIS 3347', '2-Acetoxy-N-[3-[3-(1-piperidinomethylphenoxy]propyl]acetamide hydrochloride', 'Xarcin', 'UNII-60426GOR1E', 'Altat (TN)', 'Roxatidine acetate hydrochloride [USAN:JAN]', '2-Hydroxy-N-(3-(m-(piperidinomethyl)phenoxy)propyl)acetamide acetate (ester) hydrochloride', 'Acetamide, 2-(acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-, monohydrochloride', 'Acetamide, 2-hydroxy-N-(3-(m-(1-piperidinylmethyl)phenoxy)propyl)-, acetate, hydrochloride', 'N-(3-((alpha-Piperidino-m-tolyl)oxy)propyl)glycolamide acetate (ester), monohydrochloride', 'MLS001401443', 'MLS002153806', 'SCHEMBL667643', 'CHEMBL2104871', 'CHEBI:32107', 'HY-B0305A', 'AKP-004', 'AMY8936', 'Pharmakon1600-01502334', 'BCP10517', 'N-(3-(3-(N(1)-piperidinylmethyl)phenoxy)propyl)acetoxyacetamide', 'Tox21_112500', 'Tox21_112954', 'NSC760384', 's1880', '2-acetoxy-n-(3-(m-(1-piperidinylmethyl)phenoxy)propyl)acetamidehydrochloride', 'AKOS015894912', 'Tox21_112500_1', 'AB07712', 'CCG-101016', 'NC00266', 'NSC 760384', ')propylamino)ethyl acetate hydrochloride', '[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate;hydrochloride', '2-(acetyloxy)-N-[3-[3-(1-piperidinyl-methyl)phenoxy]propyl]- acetamide monohydrochloride', 'Acetamide, 2-(acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl-, monohydrochloride', 'NCGC00167499-02', 'AC-26444', 'Acetamide, 2-hydroxy-N-(3-(m-(piperidinomethyl)phenoxy)propyl)-, acetate (ester), hydrochloride', 'AS-14306', 'SY111342', 'R0178', 'ROXATIDINE ACETATE HYDROCHLORIDE [MI]', 'SW197646-3', 'Roxatidine acetate hydrochloride (JP17/USAN)', 'ROXATIDINE ACETATE HYDROCHLORIDE [JAN]', 'C90611', 'D01467', 'ROXATIDINE ACETATE HYDROCHLORIDE [USAN]', '2-oxo-2-(3-(3-(piperidin-1-ylmethyl)phenoxy', 'ROXATIDINE ACETATE HYDROCHLORIDE [MART.]', 'ROXATIDINE ACETATE HYDROCHLORIDE [WHO-DD]', 'A844708', 'SR-01000763240-4', 'Q27263158', '2-Acetoxy-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide Hydrochloride', '2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethylacetatehydrochloride', '2-Oxo-2-[[3-[3-(1-piperidylmethyl)phenoxy]propyl]amino]ethyl Acetate Hydrochloride', 'N-(3-((.ALPHA.-PIPERIDINO-M-TOLYL)OXY)PROPYL)GLYCOLAMIDE ACETATE MONOHYDROCHLORIDE', '[2-oxidanylidene-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] ethanoate hydrochloride', 'acetic acid [2-oxo-2-[3-[3-(1-piperidinylmethyl)phenoxy]propylamino]ethyl] ester hydrochloride', 'ROXATIDINE ACETATE', 'Roxatidine (Acetate Hydrochloride)', '93793-83-0']	348.204907	1.60358	positive	mcedrug	pluskal_fda_drugs_5005_N10_id
VARHUCVRRNANBD-PVVXTEPVSA-N	VARHUCVRRNANBD	COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(CCC(C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O	CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O	Ivermectin B1b	"['Ivermectin B1b', 'Avermectin H2B1b', '70209-81-3', 'Ivermectin Component B1b', 'dihydroavermectin B1b', '22,23-dihydroavermectin B1b', '0W28CYI3TU', 'Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-', ""(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"", 'UNII-0W28CYI3TU', 'EINECS 274-384-5', 'H2B1b', 'SCHEMBL313003', 'DTXSID3023182', 'CHEBI:63943', 'VARHUCVRRNANBD-PVVXTEPVSA-N', 'IVERMECTIN COMPONENT B1B [MI]', 'HY-125729', 'CS-0093431', 'NS00093438', 'Q27132925', '5-O-DEMETHYL-25-DE(1-METHYLPROPYL)-22,23-DIHYDRO-25-(1-METHYLETHYL)AVERMECTIN A1A', 'Avermectin A(sub 1a), 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-', 'Ivermectin', '70288-86-7', 'Ivermectin B1b', 'Ivermectin', '70288-86-7']"	860.492207	5.211300000000007	missing	mcedrug	pluskal_fda_drugs_5005_N10_id
HOIIHACBCFLJET-SFTDATJTSA-N	HOIIHACBCFLJET	CN1CCN2c3c(cccc31)C1CN(CCCC(=O)c3ccc(F)cc3)CCC12	CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12	lumateperone	"['lumateperone', '313368-91-1', 'ITI-722', 'Lumateperone [USAN]', 'ITI-007', '70BSQ12069', 'UNII-70BSQ12069', 'ITI007', ""1-(4-Fluorophenyl)-4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl)butan-1-one"", ""1-Butanone, 1-(4-fluorophenyl)-4-((6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido(3',4':4,5)pyrrolo(1,2,3-de)quinoxalin-8(7H)-yl)-"", '313369-37-8', 'Lumateperone(iti-007)', '1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one', '1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one', 'lumateperona', 'lumateperonum', 'ITI-722 lumateperone', 'LUMATEPERONE [MI]', 'Lumateperone (USAN/INN)', 'LUMATEPERONE [INN]', 'LUMATEPERONE [WHO-DD]', 'SCHEMBL1468226', 'CHEMBL3306803', 'HOIIHACBCFLJET-SFTDATJTSA-N', 'DTXSID201101217', 'EX-A3605', 'BDBM50556204', 'AKOS025396216', 'DB06077', 'DS-8527', 'HY-17637', 'CS-0016831', 'NS00073380', 'D11169', 'EN300-7383466', ""1-(4-fluoro-phenyl)-4-((6br,10as)-3-methyl-2,3,6b,9,10,10a-hexahydro-1h,7h-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-butan-1-one"", ""1-(4-fluorophenyl)-4-((6bR,10aS)-3-methyl-2,3,6b,7,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(9H)-yl)butan-1-one"", '1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one', ""4-((6br,10as)-3-methyl-2,3,6b,9,10,10a-hexahydro-1h,7h-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-1-(4-fluoro-phenyl)-butan-1-one"", ""4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H,7H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-1-(4-fluorophenyl)-butan-1-one"", ""4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido-[3',4':4,5]-pyrrolo[1,2,3-de]quinoxalin-8-(7H)-yl)-1-(4-fluorophenyl)-1-butanone"", ""4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl)-1-(4-fluorophenyl)-1-butanone"", '92S', ""rel-1-(4-Fluorophenyl)-4-[(6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-1-butanone"", 'Lumateperone (tosylate)', '1187020-80-9', 'lumateperone', 'Lumateperone (tosylate)', '1187020-80-9']"	393.221641	3.045860000000001	positive	mcedrug	pluskal_fda_drugs_5005_N10_id
NEMGRZFTLSKBAP-LBPRGKRZSA-N	NEMGRZFTLSKBAP	CC(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O	C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O	Safinamide	['Safinamide', '133865-89-1', '(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide', '(2S)-2-[[4-[(3-Fluorophenyl)methoxy]phenyl]methylamino]propanamide', 'Xadago', 'EMD 1195686', 'EMD-1195686', 'UNII-90ENL74SIG', '90ENL74SIG', 'Fce-26743', '2-(4-(3-Fluorobenzyloxy)benzylamino)propionamide', 'CHEMBL396778', 'EC 603-772-2', '(S)-2-(((4-((3-Fluorophenyl)methoxy)phenyl)methyl)amino)propanamide', 'DTXSID601010282', '(2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanamide', 'N2-(4-((3-Fluorbenzyl)oxy)benzyl)-L-alaninamid', 'CHEMBL48582', 'Propanamide, 2-(((4-((3-fluorophenyl)methoxy)phenyl)methyl)amino)-, (S)-', 'Safinamide [USAN:INN]', 'safinamidum', '(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propanamide', 'Safinamida', 'SAFINAMIDE [MI]', 'SAFINAMIDE [INN]', 'Safinamide (USAN/INN)', 'SAFINAMIDE [USAN]', 'SAFINAMIDE [WHO-DD]', 'SCHEMBL69350', '2(s)-(4-(3-fluorobenzyloxy)benzylamino)propionamide', 'GTPL8291', 'BDBM19187', 'N04BD03', 'CHEBI:134718', 'NEMGRZFTLSKBAP-LBPRGKRZSA-N', 'DTXCID701436700', 'HMS3886M21', 'AMY38831', 'BCP12082', 'EX-A2759', 'BDBM50078694', 'MFCD00897036', 's5357', 'AKOS016002015', 'CCG-267489', 'CS-0556', 'DB06654', 'ER-0076', 'NCGC00346529-01', 'NCGC00346529-03', 'AC-26829', 'HY-70057', 'NS00001226', 'S0935', 'D10158', 'A888007', 'EN300-18567503', '(S)-2[4-(3-fluorobenzyloxy)benzylamino]propanamide', 'J-506604', 'Q2211523', '(5)-2-[4-(3-fluorobenzyloxy)benzylamino]propanamide', '(S)-2-((4-(3-fluorobenzoxy)benzyl)amino)propanamide', '(S)-2-[4-(3-fluorobenzyloxy)benzylamino]propanamide', '(S)-2[4-(3-fluorobenzyloxy)benzylamino] propanamide', '(2S)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide', '2(S)-[4-(3-Fluorobenzyloxy) benzylamino] propionamide', '(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propionamide', '(+-)-(S)-2-((p-((m-Fluorobenzyl)oxy)benzyl)amino)propionamide', '(S)-2-[4-(3-Fluoro-benzyloxy)-benzylamino]-propionamide; compound with methanesulfonic acid', 'EMD 1195686;FCE 26743;EMD-1195686;EMD1195686;FCE-26743', 'SAFINAMIDE:(S)-(+)-2-[4-(3-FLUOROBENZYLOXY)BENZYLAMINO]PROPANAMIDEMETHANSULFONATE', 'Safinamide (mesylate)', '202825-46-5', 'Safinamide', 'Safinamide (mesylate)', '202825-46-5']	302.143056	1.79627	positive	mcedrug	pluskal_fda_drugs_5005_N10_id
MOTJMGVDPWRKOC-QPVYNBJUSA-N	MOTJMGVDPWRKOC	CCCCN(CCCC)C(=O)CN1CC(c2cc3c(cc2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1	CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(cc2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1	Atrasentan	['Atrasentan', '173937-91-2', 'ABT-627', 'Atrasentan [INN]', 'A 127722', 'A-127722', 'A-147627', '195704-72-4', '(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid', '(+)-A 127722', 'CHEMBL9194', 'V6D7VK2215', 'A127722', 'Xinlay', '(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-, (2R,3R,4S)-', 'ABT 627', 'rel-(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid', 'UNII-V6D7VK2215', 'ABT627', 'ABT 147627', 'ATRASENTAN [MI]', 'ATRASENTAN [VANDF]', 'ATRASENTAN [WHO-DD]', 'SCHEMBL34654', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxo-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, (2R,3R,4S)-', 'ABT-627;(+)-A 127722;A-147627', 'GTPL3487', '(+)-A-127722', 'CHEBI:135810', 'MOTJMGVDPWRKOC-QPVYNBJUSA-N', '4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', 'EX-A7929', 'BDBM50051007', 'NSC720763', 'AKOS030255123', 'DB06199', 'NSC-720763', 'NCGC00378853-01', 'NCGC00378853-03', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, (2R-(2alpha,3beta,4alpha))-', 'HY-114674', 'CS-0063769', 'NS00069259', 'Q125083', '2R-(4-methoxyphenyl)-4S(1,N-di(n-butyl)aminocarbonyl-methyl)-pyrrolidine-3R-carboxylic acid', '(2r,3r,4s)-(+)-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(n,n-di(n-butyl)aminocarbonylmethyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-1-((DIBUTYLCARBAMOYL)METHYL)-2-(P-METHOXYPHENYL)-4-(3,4-(METHYLENEDIOXY)PHENYL)-3-PYRROLIDINECARBOXYLIC ACID', '(2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '3-PYRROLIDINECARBOXYLIC ACID, 4-(1,3-BENZODIOXOL-5-YL)-1-(2-(DIBUTYLAMINO)-2-OXOETHYL)-2-(4-METHOXYPHENYL)-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.))', 'rel-(2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid', 'Atrasentan hydrochloride', '195733-43-8', 'Atrasentan HCl', 'Atrasentan (hydrochloride)', 'Atrasentan hydrochloride [USAN]', 'ABBOT-147627', 'E4G31X93ZA', '3-Pyrrolidinecarboxylicacid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2R,3R,4S)-', '195733-43-8 (HCl)', 'A-147627.1', 'Atrasentan hydrochloride (USAN)', 'Abbott 147627', 'UNII-E4G31X93ZA', '(2R,3R,4S)-1-((Dibutylcarbamoyl)methyl)-2-(p-methoxyphenyl)-4-(3,4-(methylenedioxy)phenyl)-3-pyrrolidinecarboxylic acid, monohydrochloride', '(2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride', '(2R,3R,4S)-4-(benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride.', 'A 147627.1', 'D03009', '(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride', 'CHEMBL2106068', 'DTXSID20173240', 'ABT-627 (hydrochloride);(+)-A 127722 (hydrochloride);A-147627 (hydrochloride)', 'IJFUJIFSUKPWCZ-SQMFDTLJSA-N', 'EX-A4175', 'ATRASENTAN HYDROCHLORIDE [MI]', 'HY-15403A', 'MFCD13194884', 'AKOS027326770', 'CS-1373', 'ATRASENTAN HYDROCHLORIDE [MART.]', 'ATRASENTAN HYDROCHLORIDE [WHO-DD]', 'BS-16407', 'Atrasentan hydrochloride, >=98% (HPLC)', 'D82853', 'A930316', 'Q27276859', '(2r,3r,4s)-(+)-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(n,n-di(n-butyl)aminocarbonylmethyl)-pyrrolidine-3-carboxylic acid hydrochloride salt', '(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride', '(2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylicacidhydrochloride', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, monohydrochloride, (2R,3R,4S)-', '3-PYRROLIDINECARBOXYLIC ACID, 4-(1,3-BENZODIOXOL-5-YL)-1-(2-(DIBUTYLAMINO)-2-OXOETHYL)-2-(4-METHOXYPHENYL)-, MONOHYDROCHLORIDE, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.))', '3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, monohydrochloride, (2R-(2alpha,3beta,4alpha))', 'Atrasentan', 'Atrasentan (hydrochloride)', '195733-43-8']	510.272987	3.197350000000001	both	mcedrug	pluskal_fda_drugs_5005_N10_id
HTQMVQVXFRQIKW-UHFFFAOYSA-N	HTQMVQVXFRQIKW	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	candesartan	"['candesartan', '139481-59-7', 'CV-11974', ""1-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid"", 'CV 11974', '2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid', 'UNII-S8Q36MD2XX', 'S8Q36MD2XX', 'NSC-759858', '2-Ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid', 'CANDEMORE', 'CHEBI:3347', 'DTXSID0022725', 'HSDB 7520', 'TCV-116 (prodrug)', 'CHEMBL1016', 'DTXCID202725', 'EC 604-138-8', 'MFCD00864463', 'NSC 759858', ""1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-"", 'NCGC00167474-01', ""1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid"", 'C24H20N6O3', '[3H]candesartan', '2-Ethoxy-1-((2-(1H-tetrazole-5-yl)biphenyl-4-yl)methyl)-1H-benzamidazole-7-carboxylic acid.', ""2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid"", ""1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid"", ""2-(ethyloxy)-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl)-1H-benzimidazole-7-carboxylic acid"", 'Candesartan [INN]', 'CAS-139481-59-7', 'SR-05000001447', 'Candesartan (USAN/INN)', 'candesartanum', 'Candesartan [USAN:INN:BAN]', ""2-ethoxy-1-((2'-(1H-tetrazol-5-yl)biphenyl-4ethyl))-1H-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl]}-1H-benzimidazole-7-carboxylic acid"", '2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-benzimidazolecarboxylic acid', ""2-ethoxy-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-[[2'-(1h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-benzimidazole-7-carboxylic acid"", '2-ethoxy-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid', ""2-ethoxy-7-carboxy-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylbenzimidazole"", 'Candesartan- Bio-X', 'CELEXETIL', 'candesartan (Atacand)', 'KS-5003', 'CANDESARTAN [MI]', 'CANDESARTAN [HSDB]', 'CANDESARTAN [USAN]', 'CANDESARTAN [VANDF]', 'SCHEMBL3938', '2-ethoxy-3-[[4-[2-(1h-tetrazol-5-yl)phenyl]phenyl]methyl]-3h-benzoimidazole-4-carboxylic acid', 'CANDESARTAN [WHO-DD]', 'GTPL587', 'Candesartan 100 microg/mL in Acetonitrile:Methanol', 'MLS003915631', 'MLS004774041', 'BIDD:GT0350', 'GTPL6907', 'C09CA06', 'BCPP000302', 'HMS2089M22', 'HMS3651C13', 'HMS3715F13', 'Pharmakon1600-01502288', 'BCP01137', 'HY-B0205', 'STR09609', 'Tox21_112478', 'BDBM50240609', 'NSC755311', 'NSC759858', 's1578', 'AKOS015888154', 'AKOS025117340', 'Tox21_112478_1', 'AB07470', 'AM84369', 'BCP9000479', 'CCG-213059', 'CCG-269122', 'DB13919', 'NSC-755311', 'NCGC00167474-02', 'NCGC00167474-04', 'NCGC00167474-06', ""2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid (Candesartan)"", '2-Ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl] methyl]-3H-benzoimidazole-4-carboxylic acid', 'BC164271', 'SMR002203608', 'SMR003500711', 'SY065768', 'NS00009281', 'SW199612-2', 'C07468', 'D00522', 'AB01275447-01', 'AB01275447_02', 'AB01275447_03', 'EN300-6491073', 'A807545', 'A808309', 'L000156', 'Q415970', 'J-007281', 'SR-05000001447-1', 'SR-05000001447-2', 'SR-05000001447-5', 'CANDESARTAN CILEXETIL IMPURITY G [EP IMPURITY]', 'Z1741968269', ""2-Ethoxy-1-[[2'-(1 H-tetrazol-5-yl)biphenyl-4-yl]methyl]-benzimidazole-7-carboxylic acid"", ""2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-benzimidazole-7-carboxylic acid"", ""2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid"", ""2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzimidazole-4-carboxylic acid"", ""1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylicacid"", '1-[(2 inverted exclamation mark -(5-Tetrazolyl)-4-biphenylyl)methyl]-2-ethoxybenzimidazole-7-carboxylic Acid', '2-ethoxy-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylic acid', ""2-ethoxy-1-[[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-benzimidazole-7-carboxylic acid"", ""2-ethoxy-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid"", ""2-ethoxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid"", '2-Ethoxy-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)-3H-benzoimidazole-4-carboxylic Acid', ""2-ethoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", ""2-Ethoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid(CV-11974)"", ""2-Ethoxy-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", ""2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid"", 'candesartan', 'Candesartan', '139481-59-7']"	440.159689	2.26831	both	mcedrug	pluskal_fda_drugs_5005_N11_id
RDLPVSKMFDYCOR-UEKVPHQBSA-N	RDLPVSKMFDYCOR	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	cephradine	"['cephradine', 'Cefradine', '38821-53-3', 'Cephradin', 'Anspor', 'Sefril', 'Velosef', 'Cefradina', 'Cefradinum', 'Eskacef', 'Cefradin', 'SQ 11436', 'SQ-11436', '(6R,7R)-7-((R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'Cefradine [INN]', 'Cephradine anhydrous', '7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid', 'CHEBI:3547', '9YA6SX5S4D', '(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXSID4022785', 'NSC-756672', '(6R,7R)-7-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CED', 'Cephradine hydrate', 'NCGC00183036-01', 'Cefradinum [INN-Latin]', 'Cephradine [USAN:BAN]', 'Cefradina [INN-Spanish]', '(7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXCID002785', 'Cekodin', 'Megacef', 'Velocef', 'Megace f', 'SKF D 39304', 'Cephradine (USP)', 'Velosef (TN)', ""VELOSEF '125'"", ""VELOSEF '250'"", ""VELOSEF '500'"", 'Anspor (TN)', 'CAS-38821-53-3', 'HSDB 3216', 'Cefradine (JAN/INN)', 'EINECS 254-137-8', 'UNII-9YA6SX5S4D', 'BRN 6075388', 'Infexin', 'Cephradine,(S)', '(6R,7R)-7-(((2R)-2-AMINO-2-CYCLOHEXA-1,4-DIEN-1-YLACETYL)AMINO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-((R)-2-amino-2-(cyclohexa-1,4-dienyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SK&F D-39304', 'SK-D-39304', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino-1,4-cyclohexadien-1-ylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))-', '7-(D-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)-oct-2-ene-2-caboxylic acid', 'SQ-22022', 'CEFRADINE HYDRATE', 'CEFRADINE [JAN]', 'CEPHRADINE [MI]', 'CEPHRADINE [HSDB]', 'CEFRADINE [MART.]', 'Epitope ID:116210', 'CEFRADINE [WHO-DD]', 'SCHEMBL3244', 'CHEMBL1604', 'DivK1c_000739', 'AMY500', 'GTPL4830', 'CEFRADINE [EP MONOGRAPH]', 'HMS502E21', 'KBio1_000739', 'NINDS_000739', 'RDLPVSKMFDYCOR-UEKVPHQBSA-N', 'BCPP000291', 'SQ 22022 [DIHYDRATE]', 'HY-B1156', 'Tox21_113488', 'BDBM50370585', 'MFCD00865048', 's4671', 'AKOS015961130', 'Tox21_113488_1', 'AC-1409', 'BCP9000506', 'CCG-208520', 'CS-4608', 'DB01333', 'NSC 756672', 'IDI1_000739', 'NCGC00183036-02', 'NCGC00263658-01', '7beta-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid', 'AS-75158', 'C2988', 'NS00093578', 'C06897', 'C74975', 'D00264', 'EN300-6479201', 'Q2734674', 'Z2235811518', 'Cefradine, European Pharmacopoeia (EP) Reference Standard', 'Cefradine for peak identification, European Pharmacopoeia (EP) Reference Standard', '(6R,7R)-7-((R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINO-1,4-CYCLOHEXADIEN-1-YLACETYL)AMINO)-3-METHYL-8-OXO-, (6R-(6.ALPHA.,7.BETA.(R*)))-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-amino-1,4-cyclohexadien-1-ylacetyl]amino]-3-methyl-8-oxo-,(6R,7R)-', 'cephradine', 'Cephradine', '38821-53-3']"	349.109627	0.3486000000000011	both	mcedrug	pluskal_fda_drugs_5005_N11_id
FPCCSQOGAWCVBH-UHFFFAOYSA-N	FPCCSQOGAWCVBH	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	Ketanserin	['Ketanserin', '74050-98-9', 'Ketanserin tartrate', 'Ketanserinum', 'Ketaserin', 'Ketanserina', 'Ketanserine', '3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)quinazoline-2,4(1H,3H)-dione', 'R-41468', 'R-41,468', 'R 41468', '[3H]-Ketanserin', '3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione', 'CHEMBL51', '3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2,4-(1H,3H)-quinazolinedione', '97F9DE4CT4', 'CHEBI:6123', 'DTXSID3023188', '3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione', 'Perketan', 'Serepress', '[3H]ketanserin', '2,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-', 'MFCD00083392', 'NSC-758959', 'NCGC00021146-06', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione', '3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione', '2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-', 'C22H22FN3O3', 'Ketanserine [INN-French]', 'Ketanserinum [INN-Latin]', 'Ketanserina [INN-Spanish]', 'DTXCID103188', 'Perketal', 'Serefrex', 'Taseron', '83846-83-7', 'Vulketan Gel', '3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-quinazolinedione', '3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione', 'CAS-74050-98-9', 'R 41,468', 'Ketanserin (USAN/INN)', 'EINECS 277-680-2', 'UNII-97F9DE4CT4', 'Kentanserin', 'Ketanserin [USAN:INN:BAN]', 'R-41-468', '3-[2-[4-(p-Fluorobenzoyl)piperidino]ethyl]-2,4-(1H,3H)-quinazolinedione', '3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H,3H)-quinazolinedione', 'Tocris-0908', 'KETANSERIN [MI]', 'KETANSERIN [INN]', 'Spectrum2_001713', 'KETANSERIN [USAN]', 'Ketanserin (Vulketan Gel)', 'Biomol-NT_000096', 'GTPL88', '3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)-ethyl)quinazoline-2,4(1H,3H)-dione', 'KETANSERIN [MART.]', 'KETANSERIN [WHO-DD]', 'R41,468', 'SCHEMBL34294', 'GTPL197', 'MLS006010073', 'SPECTRUM1505346', 'SPBio_001726', 'BPBio1_001356', 'BDBM21395', 'HMS1923O11', 'HMS2090H18', 'HMS2094I03', 'HMS3655H14', 'HMS3887G17', 'Pharmakon1600-01505346', 'Tox21_110865', 'CCG-39512', 'NSC758959', 'PDSP1_000639', 'PDSP2_000634', 's2232', 'AKOS015895130', 'Tox21_110865_1', 'AC-2024', 'CS-6055', 'DB12465', 'GS-3601', 'SDCCGSBI-0051158.P004', '(+)-3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione', '3-(2-{4-[(4-fluorophenyl)carbonyl]piperidin-1-yl}ethyl)quinazoline-2,4(1H,3H)-dione', 'NCGC00021146-01', 'NCGC00021146-02', 'NCGC00021146-03', 'NCGC00021146-04', 'NCGC00021146-05', 'NCGC00021146-07', 'NCGC00021146-08', 'NCGC00021146-09', 'NCGC00021146-12', 'NCGC00021146-22', 'NCGC00024865-01', 'NCGC00024865-02', 'NCGC00024865-03', 'NCGC00024865-04', 'NCGC00024865-05', 'HY-10562', 'SMR001550601', 'SY053064', 'SBI-0051158.P003', 'FT-0630827', 'FT-0653664', 'K0051', 'NS00001319', 'SW196882-3', 'C07464', 'D02363', 'A838000', 'L000764', 'Q415997', 'R41 468', 'W-104435', 'BRD-K49671696-001-02-1', 'BRD-K49671696-347-02-8', 'F2173-1039', 'Z2216887910', 'KETANSERIN, Ketanserin tartrate hydrate, KETANSERIN TARTRATE', '2,4(1h,3h)quinazolinedione,3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-', '3-(2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl)-2,4(1H,3H)-quinazolinedione #', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]-ethyl]-2,4-[1H, 3H]-quinazolinedione', '3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,4-(1H,3H)-quinazolinedione', '3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione;Ketanserin', '3-[2-[4-(4-Fluorobenzoyl)-1-piperidyl]ethyl]quinazoline-2,4(1H,3H)-dione', '3-{2-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-ethyl}-1h-quinazoline-2,4-dione', '3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione', 'UYX', 'Ketanserin (tartrate)', 'Ketanserin', 'Ketanserin (tartrate)', '83846-83-7']	395.16452	3.740450000000002	both	mcedrug	pluskal_fda_drugs_5005_N11_id
UPSPUYADGBWSHF-UHFFFAOYSA-N	UPSPUYADGBWSHF	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	tolmetin	['tolmetin', '26171-23-3', '1-Methyl-5-p-toluoylpyrrole-2-acetic acid', 'Tolectin', 'Tolmetine', 'Tolmetinum', 'Tolmetina', 'Tolmetino', 'Tolmetina [DCIT]', 'McN-2559', '1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-', 'Tolmetine [INN-French]', 'Tolmetinum [INN-Latin]', 'Tolmetino [INN-Spanish]', 'MCN 2559', '2-(1-METHYL-5-(4-METHYLBENZOYL)-1H-PYRROL-2-YL)ACETIC ACID', '1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid', '5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid', '2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid', 'HSDB 3403', 'UNII-D8K2JPN18B', 'EINECS 247-497-2', 'D8K2JPN18B', 'Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico', 'Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl-', 'BRN 0485305', '2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid', 'CHEBI:71941', '1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid', 'CHEMBL1020', 'DTXSID2043951', '2-{1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetic acid', '5-22-06-00392 (Beilstein Handbook Reference)', '[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid', 'Tolmetine (INN-French)', 'Tolmetinum (INN-Latin)', 'Tolmetino (INN-Spanish)', '1-Methyl-5-p-toluoyl-pyrrole-2-acetic acid', 'Tolmetin (USAN/INN)', 'McN-2559-21-98', '(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetic acid', 'Tolmetin [USAN:INN:BAN]', 'Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico [Spanish]', 'Spectrum_000935', 'TOLMETIN [HSDB]', 'TOLMETIN [USAN]', 'TOLMETIN [INN]', 'TOLMETIN [JAN]', 'TOLMETIN [MI]', 'TOLMETIN [VANDF]', 'Prestwick0_000856', 'Prestwick1_000856', 'Prestwick2_000856', 'Prestwick3_000856', 'Spectrum2_001205', 'Spectrum3_000603', 'Spectrum4_000359', 'Spectrum5_001194', 'TOLMETIN [WHO-DD]', 'SCHEMBL3150', 'Oprea1_869397', 'BSPBio_000871', 'BSPBio_002106', 'KBioGR_000797', 'KBioSS_001415', 'BIDD:GT0468', 'DivK1c_000213', 'SPBio_000990', 'SPBio_002792', 'BPBio1_000959', 'GTPL7311', 'DTXCID0023951', 'KBio1_000213', 'KBio2_001415', 'KBio2_003983', 'KBio2_006551', 'KBio3_001606', 'M01AB03', 'M02AA21', 'NINDS_000213', 'HMS2090D06', 'HMS3886I03', 'BCP09085', 'HY-B1799', 'BDBM50295287', 'MFCD00599595', 's4832', 'AKOS015850645', 'CCG-267033', 'CS-W008734', 'DB00500', 'GS-6529', 'SB63879', 'IDI1_000213', 'NCGC00094796-03', '1-Methyl-5-p-toluoylpyrrole-2-aceticacid', 'SBI-0051537.P002', 'FT-0649942', 'FT-0675272', 'NS00008120', '1-methyl- 5-(p-toluoyl)pyrrole-2-acetic acid', 'C07149', 'D02355', 'EN300-6482019', 'A818238', '1-Methyl-5-(4-methylbenzoyl)pyrrole-2-acetic acid', 'J-504975', 'Q3992411', 'BRD-K82562631-236-02-0', 'BRD-K82562631-325-03-9', 'F6782-4251', 'Z1741975772', '[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid', '[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid #', '[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid(tolmetin)', 'TLT', 'tolmetin', 'Tolmetin', '26171-23-3']	257.105193	1.97278	positive	mcedrug	pluskal_fda_drugs_5005_N11_id
CWXYHOHYCJXYFQ-UHFFFAOYSA-N	CWXYHOHYCJXYFQ	O=C(O)CCNC(=O)c1ccccc1	O=C(O)CCNC(=O)c1ccccc1	Betamipron	['Betamipron', '3440-28-6', '3-benzamidopropanoic acid', 'Benzoyl-beta-alanine', 'N-Benzoyl-beta-alanine', '3-Benzamidopropionic acid', 'Betamipron [INN:JAN]', 'N-(phenylcarbonyl)-beta-alanine', '3-(phenylformamido)propanoic acid', 'CS-443', '3-(Benzoylamino)propionic acid', 'N-Benzoyl-.beta.-alanine', 'NSC-192714', 'MLS000069643', 'CHEMBL1231530', 'DTXSID0045626', 'MFCD00037293', 'NCGC00018241-04', 'SMR000058183', '3W0M245736', 'DTXCID8025626', 'Betamipronum', 'beta-Alanine, N-benzoyl-', 'Betamipronum [INN-Latin]', 'CAS-3440-28-6', 'n-benzoyl-b-alanine', 'BRN 2212769', 'Betamipron, INN', 'UNII-3W0M245736', 'n-benzoyl--alanine', 'Spectrum_001630', 'Benzoyl-.beta.-alanine', 'BETAMIPRON [MI]', 'Betamipron (JAN/INN)', 'BETAMIPRON [INN]', 'BETAMIPRON [JAN]', 'Opera_ID_1673', 'Spectrum2_000434', 'Spectrum3_001214', 'Spectrum4_000635', 'Spectrum5_001432', 'N-Benzoyl-beta-alanine #', 'Benzoyl-dl-.beta.-alanine', 'Betamipron (JP17/INN)', 'BETAMIPRON [MART.]', 'Cambridge id 5117019', 'N-Benzoyl-b-alanine, 9CI', 'BETAMIPRON [WHO-DD]', 'Oprea1_327957', 'BSPBio_002628', 'CBDivE_001204', 'KBioGR_001250', 'KBioSS_002110', '3-Benzoylamino-propionic acid', '4-09-00-00796 (Beilstein Handbook Reference)', 'SCHEMBL605899', 'SPECTRUM1504244', 'SPBio_000448', 'SCHEMBL20548456', 'CHEBI:31278', 'KBio2_002110', 'KBio2_004678', 'KBio2_007246', 'KBio3_002128', 'HMS1577C12', 'HMS1922H19', 'HMS2235A09', 'HMS3370D05', 'HMS3652F09', 'Pharmakon1600-01504244', 'HY-B1127', 'Tox21_110845', 'BDBM50344964', 'CCG-39973', 'NSC192714', 'NSC758708', 's4191', '3-(BENZOYLAMINO)PROPANOIC ACID', 'AKOS000263883', 'Tox21_110845_1', 'CS-4674', 'NSC 192714', 'NSC 758708', 'NSC-758708', 'NCGC00018241-01', 'NCGC00018241-02', 'NCGC00018241-03', 'NCGC00018241-05', 'NCGC00018241-07', 'NCGC00021511-03', 'NCGC00021511-04', 'AS-13812', 'SY052093', 'SBI-0207055.P001', 'B0099', 'NS00120873', 'SW100974-2', 'EN300-05873', 'D01331', 'D70180', 'AB00384351_13', 'AB00384351_14', 'A874993', 'SR-01000000193', 'Q4897351', 'SR-01000000193-2', 'BRD-K82142815-001-02-7', 'BRD-K82142815-001-12-6', 'Z56854345', 'BYA', 'Betamipron', 'Betamipron', '3440-28-6']	193.073893	0.83639	both	mcedrug	pluskal_fda_drugs_5005_N11_id
HCZKYJDFEPMADG-UHFFFAOYSA-N	HCZKYJDFEPMADG	CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(O)c(O)cc1	CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(O)c(O)cc1	NORDIHYDROGUAIARETIC ACID	"['NORDIHYDROGUAIARETIC ACID', '500-38-9', 'NDGA', 'Dihydronorguaiaretic acid', 'Actinex', '4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol', 'Norhydroguaiaretic acid', 'Norguaiaretic acid, dihydro-', 'Dinorguaiaretic acid, dihydro-', ""1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-"", 'NSC 4291', ""4,4'-(2,3-Dimethyltetramethylene)dipyrocatechol"", '2,3-Bis(3,4-dihydroxyphenylmethyl)butane', 'nordihydroguaretic acid', ""Pyrocatechol, 4,4'-(2,3-dimethyltetramethylene)di-"", ""4,4'-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol)"", 'CHEMBL52', 'NordihydroGuaiareticAcid-d6', 'Butane, 1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-', 'MLS000069451', 'CHEBI:7625', 'DTXSID5022437', 'beta,gamma-Dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butane', 'NSC4291', 'CHX 100; Masoprocol; meso-NDGA', 'nordihydroguaiaretate', '1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane', 'MFCD00002206', 'NSC682984', ""4,4'-(2,3-dimethylbutane-1,4-diyl)dibenzene-1,2-diol"", ""4,4'-(2,3-dimethylbutane-1,4-diyl)bis(benzene-1,2-diol)"", 'SMR000059049', 'nordihydroguiaretic acid', ""4,4'-(2,3-Dimethyl-1,4-butanediyl)bis(1,2-benzenediol)"", 'CCRIS 1399', 'EINECS 207-903-0', 'Norguaiaretic acid, dihydro', 'NSC 682984', 'AI3-23059', 'NDGA;Masoprocol', 'nordihydroguaiaretic acid (ndga)', 'NCGC00015741-06', '2,3-Dimethyl-1,4-bis(3,4-dihydroxyphenyl)butane', 'LOX inhibitor, N/A', 'Spectrum_001146', 'nordihydroguajaretic acid', 'Spectrum5_000735', 'cid_4534', 'Oprea1_368609', 'KBioGR_002349', 'KBioSS_001626', 'KBioSS_002352', 'MLS002153435', 'MLS006011710', 'DivK1c_000999', 'SCHEMBL135976', 'DTXCID702437', 'GTPL4265', ""rel-4,4'-((2R,3S)-2,3-Dimethylbutane-1,4-diyl)bis(benzene-1,2-diol)"", 'BDBM32020', 'HCZKYJDFEPMADG-UHFFFAOYSA-', 'HMS503G19', 'KBio1_000999', 'KBio2_001626', 'KBio2_002349', 'KBio2_004194', 'KBio2_004917', 'KBio2_006762', 'KBio2_007485', 'KBio3_002828', ""4,4'-(2,3-Dimethyl-1,4-butanediyl)bis-1,2-benzenediol"", 'NDGA (Nordihydroguaiaretic acid)', 'cMAP_000026', 'NINDS_000999', 'BP_36', 'HMS2232L16', 'HMS3370G10', 'HMS3649M15', 'BCP08590', 'HY-N0198', 'Tox21_302171', '4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol', 's3984', 'AKOS003367978', 'CCG-207935', 'CS-1431', 'SDCCGSBI-0050852.P002', 'IDI1_000999', 'NDGA - CAS 500-38-9', 'SMP2_000272', '4,3-Dimethyltetramethylene)dipyrocatechol', 'NCGC00015741-04', 'NCGC00015741-05', 'NCGC00015741-08', 'NCGC00015741-09', 'NCGC00015741-13', 'NCGC00089785-02', 'NCGC00089785-03', 'NCGC00255380-01', 'AC-24202', 'AS-58406', 'CAS-500-38-9', 'NCI60_003992', 'WLN: QR BQ D1Y1&Y1&1R CQ DQ', 'XN163193', 'D0800', 'NS00013908', 'Nordihydroguaiaretic acid, >=97.0% (HPLC)', '.beta.,.delta.-bis(3,4-dihydroxyphenyl)butane', '4,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol)', 'F17140', 'N-8500', ""1, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-"", ""Pyrocatechol,4'-(2,3-dimethyltetramethylene)di-"", 'A913176', 'Butane,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-', 'SR-01000003007', 'Q7050774', 'SR-01000003007-2', 'Nordihydro Guaiaretic Acid (mixture of diastereomers)', 'Z2065671207', ""4,4'-(2,3-Dimethylbutane-1,4-diyl)di(benzene-1,2-diol)"", ""PYROCATECHOL,4'- (2,3-DIEMTHYLTETRAMETHYLENE) DI-"", '4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyrocatechol', '.beta.,.gamma.-Dimethyl-.alpha.,.delta.-bis(3,4-dihydroxyphenyl)butane', '4-[4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol', 'Nordihydroguaiaretic acid, >=90% (HPLC), from Larrea divaricata (creosote bush)', 'InChI=1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3', 'NORDIHYDROGUAIARETIC ACID', 'Nordihydroguaiaretic acid', '500-38-9']"	302.151809	1.6073399999999998	negative	mcedrug	pluskal_fda_drugs_5005_N11_id
IOYZYMQFUSNATM-UHFFFAOYSA-N	IOYZYMQFUSNATM	CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1	CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1	thonzonium	['thonzonium', 'Tonzonium', 'Thonzonium ion', 'Thonzonium cation', 'UNII-Z05ZE98FV8', 'Z05ZE98FV8', '25466-36-8', 'N-(2-((4-Methoxybenzyl)(pyrimidin-2-yl)amino)ethyl)-N,N-dimethylhexadecan-1-aminium', 'NCGC00016507-01', 'CAS-553-08-2', 'Thonizide', 'Prestwick0_000925', 'Prestwick1_000925', 'Prestwick2_000925', 'Prestwick3_000925', 'TONZONIUM [WHO-DD]', 'BSPBio_000830', 'cid_11102', 'SPBio_003009', 'BPBio1_000914', 'SCHEMBL5990893', 'CHEMBL1201322', 'DTXSID8048232', 'BDBM59083', 'CHEBI:94514', 'DB09552', 'hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium', 'NCGC00016507-02', 'NCGC00016507-03', 'AB00513967', 'NS00070382', 'AB00513967_12', 'AB00513967_13', 'Q27166363', 'hexadecyl-[2-[(4-methoxyphenyl)methyl-(2-pyrimidinyl)amino]ethyl]-dimethylammonium', 'Thonzonium (bromide)', '553-08-2', 'thonzonium', 'Thonzonium (bromide)', '553-08-2']	511.437039	7.151770000000008	positive	mcedrug	pluskal_fda_drugs_5005_N11_id
LQBVNQSMGBZMKD-UHFFFAOYSA-N	LQBVNQSMGBZMKD	CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1	CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1	Venetoclax	"['Venetoclax', '1257044-40-8', 'ABT-199', 'Venclexta', 'GDC-0199', 'ABT199', 'ABT 199', 'venclyxto', 'RG7601', 'UNII-N54AIC43PW', 'GDC 0199', 'RG-7601', 'Venetoclax (ABT199)', 'N54AIC43PW', 'Venetoclax; Abt-199', '4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide', 'Venetoclax (ABT-199)', 'ABT-199 (GDC-0199)', 'CHEBI:133021', 'DTXSID30154863', '4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-((tetrahydro-2H-pyran-4-ylmethyl)amino)phenyl)sulfonyl)-2-(1H-pyrrolo(2,3-b)pyridin-5-yloxy)benzamide', 'benzamide, 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-n-((3-nitro-4-(((tetrahydro-2h-pyran-4-yl)methyl)amino)phenyl)sulfonyl)-2-(1h-pyrrolo(2,3-b)pyridin-5-yloxy)-', '2-(1H-Pyrrolo[2,3-b]pyridin-5-yloxy)-4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(3-nitro-4-((tetrahydro-2H-pyran-4-yl)methy', '4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-({3-nitro-4-[(oxan-4-ylmethyl)amino]benzene}sulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide', 'BDBM189459', ""2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)sulfonyl)benzamide"", '4-(4-((2-(4-CHLOROPHENYL)-4,4-DIMETHYLCYCLOHEX-1-EN-1-YL)METHYL)PIPERAZIN-1-YL)-N-((3-NITRO-4-((TETRAHYDRO-2HPYRAN-4-YLMETHYL) AMINO)PHENYL)SULFONYL)-2-(1H-PYRROLO(2,3-B)PYRIDIN-5-YLOXY)BENZAMIDE', '4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-n-({3-nitro-4-[(tetrahydro-2h-pyran-4-ylmethyl)amino]phenyl}sulfonyl)-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide', ""4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide"", 'Benzamide, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-', 'Venetoclax [USAN:INN]', 'venetoclaxum', 'Venclexta (TN)', ""4-(4-((4'-chloro-5,5-dimethyl(3,4,5,6-tetrahydro(1,1'-biphenyl))-2-yl)methyl)piperazin-1-yl)-N-(3-nitro-4-(((oxan-4-yl)methyl)amino)benzene-1-sulfonyl)-2-((1H-pyrrolo(2,3-b)pyridin-5-yl)oxy)benzamide"", 'VENETOCLAX [MI]', 'Venetoclax(ABT-199)', 'VENETOCLAX [INN]', 'VENETOCLAX [JAN]', 'VENETOCLAX [USAN]', 'ABT 199 (Venetoclax)', 'Venetoclax(ABT-199)?', 'VENETOCLAX [WHO-DD]', 'MLS006010298', 'SCHEMBL523816', 'Venetoclax (JAN/USAN/INN)', 'AMY343', 'GTPL8318', 'CHEMBL3137309', 'DTXCID0077354', 'SCHEMBL19236295', 'VENETOCLAX [ORANGE BOOK]', 'BDBM60828', 'EX-A168', 'L01XX52', 'HMS3653J06', 'HMS3745E07', 'ABT-0199', 'BCP06811', 'ABT 199 (>99%)(Venetoclax)', 'BDBM50162774', 'MFCD23160052', 'NSC766270', 'AKOS025289539', 'CCG-270543', 'CS-1155', 'DB11581', 'KS-1470', 'NSC-766270', 'SB16499', 'NCGC00345789-01', 'NCGC00345789-05', 'NCGC00345789-10', 'NCGC00345789-11', 'AC-28754', 'HY-15531', 'SMR004701366', 'NS00073446', 'S8048', 'SW219672-1', 'D10679', 'US9174982, 5', 'EN300-7399830', 'A850921', 'US9174982, 369', 'J-005269', 'Q23671272', 'Z2037279542', ')methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide', '4-(4-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-(((oxan-4-yl)methyl)amino)phenyl)sulfonyl)-2-((1H-pyrrolo(2,3-b)pyridin-5-yl)oxy)benzamide', '4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzenesulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide', '4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide', '4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(tetrahydropyran-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide', ""4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl"", ""4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl)methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide"", 'ABT-199; 2-(1H-Pyrrolo[2,3-b]pyridin-5-yloxy)-4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(3-nitro-4-((tetrahydro-2H-pyran-4-yl)methy', 'Venetoclax', 'Venetoclax', '1257044-40-8']"	867.318096	5.947400000000006	both	mcedrug	pluskal_fda_drugs_5005_N11_id
KSMAGQUYOIHWFS-UHFFFAOYSA-N	KSMAGQUYOIHWFS	CC(Oc1c(Cl)cccc1Cl)C1=NCCN1	CC(Oc1c(Cl)cccc1Cl)C1=NCCN1	Lofexidine	['Lofexidine', '31036-80-3', 'Lofexidina', 'Lofexidinum', '2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole', 'Lofexidinum [INN-Latin]', 'Lofexidina [INN-Spanish]', '2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole', '2-[1-(2,6-dichlorophenoxy)ethyl]-2-imidazoline', '2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline', 'Britlofex', '1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-', 'Lofexidine (INN)', 'UNII-UI82K0T627', 'DTXSID7023221', 'CHEBI:51368', 'UI82K0T627', '1H-Imidazole, 2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro-', 'CHEMBL17860', 'DTXCID703221', '31036-80-3 (free base)', 'Baq-168;MDL-14042', '2-Imidazoline 2-(1-(2,6-dichlorophenoxy)ethyl)-', 'LOFEXIDINE [INN]', 'Lofexidinum (INN-Latin)', 'Lofexidina (INN-Spanish)', 'Lofexidine [INN:BAN]', '2-(1-(2,6-DICHLOROPHENOXY)ETHYL)-2-IMIDAZOLINE', '(R)-Lofexidine', 'SR-01000763628', '2-(alpha-(2,6-dichlorophenoxy)ethyl) delta-2-imidazoline', '(+)-Lofexidine; (S)-(+)-Lofexidine', 'LOFEXIDINE [MI]', 'LOFEXIDINE [VANDF]', 'LOFEXIDINE [WHO-DD]', 'Lofexidinum pound>>Britlofex', 'SCHEMBL48960', 'GTPL9868', 'HY-B1052A', 'N07BC04', 'KSMAGQUYOIHWFS-UHFFFAOYSA-N', 'HMS2090C03', 'HMS3713J03', '2-{1-[(2,6-dichlorophenyl)oxy]ethyl}-4,5-dihydro-1H-imidazole', 'BCP30596', 'Tox21_113963', 'BDBM50019646', 'ZB0288', 'AKOS015900265', 'CCG-220521', 'DB04948', 'NCGC00271513-02', 'BS-22292', 'CAS-31036-80-3', 'CS-0013650', 'NS00008164', 'A51269', 'D08141', 'AB00698543-05', 'AB00698543-07', 'AB00698543_08', 'AB00698543_09', 'EN300-7392995', 'A820699', 'J-507626', 'Q3836403', 'SR-01000763628-3', 'SR-01000763628-4', '(+)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene', '(-)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene', 'Lofexidine (hydrochloride)', '21498-08-8', 'Lofexidine', 'Lofexidine (hydrochloride)', '21498-08-8']	258.032668	2.29999	positive	mcedrug	pluskal_fda_drugs_5005_N12_id
MZBLZLWXUBZHSL-FZNJKFJKSA-N	MZBLZLWXUBZHSL	CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC3CCCCC(F)(F)c3c(nc4cc(OC)ccc4n3)O2)C1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F	CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3c(nc4cc(OC)ccc4n3)O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F	Voxilaprevir	['Voxilaprevir', '1535212-07-7', 'GS9857', 'GS-9857', '(1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide', '0570F37359', 'Voxilaprevir [INN]', 'Voxilaprevir [USAN:INN]', 'UNII-0570F37359', 'VOXILAPREVIR [MI]', 'Voxilaprevir (USAN/INN)', 'VOXILAPREVIR [USAN]', 'VOXILAPREVIR [WHO-DD]', 'CHEMBL4474855', 'SCHEMBL15412621', 'MZBLZLWXUBZHSL-FZNJKFJKSA-N', 'DTXSID301027947', 'VOXILAPREVIR [ORANGE BOOK]', 'EX-A5390', 'VOSEVI COMPONENT VOXILAPREVIR', 'AKOS032946110', 'DB12026', 'VOXILAPREVIR COMPONENT OF VOSEVI', 'HY-19840', 'CS-0017027', 'NS00073626', 'D10899', 'G16857', 'Q27236086', '8H-7,10-METHANOCYCLOPROPA(18,19)(1,10,3,6)DIOXADIAZACYCLONONADECINO(11,12-B)QUINOXALINE-8-CARBOXAMIDE, N-((1R,2R)-2-(DIFLUOROMETHYL)-1-((((1-METHYLCYCLOPROPYL)SULFONYL)AMINO)CARBONYL)CYCLOPROPYL)-5-(1,1-DIMETHYLETHYL)-9-ETHYL-18,18-DIFLUORO-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-TETRADECAHYDRO-14-METHOXY-3,6-DIOXO-, (1AR,5S,8S,9S,10R,22AR)-', 'L9P', 'Voxilaprevir', 'Voxilaprevir', '1535212-07-7']	868.345261	3.548550000000004	both	mcedrug	pluskal_fda_drugs_5005_N12_id
WDDPHFBMKLOVOX-AYQXTPAHSA-N	WDDPHFBMKLOVOX	Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1	Clofarabine	"['Clofarabine', '123318-82-1', 'Clolar', 'Evoltra', 'Clofarex', 'CAFdA', 'Cl-F-Ara-A', 'C1-F-Ara-A', 'clofarabina', 'clofarabinum', '(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol', '2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine', 'CHEBI:681569', '2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine', 'UNII-762RDY0Y2H', '9H-Purin-6-amine, 2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-', 'Cl-F-araA', '762RDY0Y2H', '(2R,3R,4S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol', 'DTXSID5046437', 'NSC-759857', '(2R,3R,4S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol', 'DTXCID3026437', ""2-chloro-2'-arabino-fluoro-2'-deoxyadenosine"", ""2-chloro-9-(2'-deoxy-2'-fluoro-beta-D-arabinofuranosyl)adenine"", '2-Chloro-9-(2-deoxy-2-fluoro-b-D-arabinofuranosyl)-9H-purin-6-amine', 'MFCD00871077', 'NSC 759857', 'Clofarabine [USAN]', 'CLOFARABINE (MART.)', 'CLOFARABINE [MART.]', 'C10H11ClFN5O3', '2-Chloro-9-(2-Deoxy-2-Fluoro-B -D-Arabinofuranosyl)-9h-Purin-6-Amine', '(2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol', 'Clolar (TN)', 'CAS-123318-82-1', ""2-Cl-2'-F-araA"", 'Clofarabin', 'Clofarabine [USAN:INN:BAN]', 'NSC606869', 'NCGC00164553-01', 'CLOFARABINE [MI]', 'CLOFARABINE [INN]', 'CLOFARABINE [JAN]', ""2 Chloro 2' fluoroarabino 2' deoxyadenosine"", ""2-chloro-2'-fluoroarabino-2'-deoxyadenosine"", ""2 Chloro 2' arabino fluoro 2' deoxyadenosine"", 'CLOFARABINE [VANDF]', 'Clofarabine,Clolar, Evoltra', 'SCHEMBL9040', 'CHEMBL1750', 'CLOFARABINE [WHO-DD]', 'MLS003915615', 'Clofarabine (JAN/USAN/INN)', 'CLOFARABINE [EMA EPAR]', '2-chloro-9-(2-deoxy-2-fluoroarabinofuranosyl)adenine', 'GTPL6802', 'CHEBI:47311', 'Clofarabine, >=98% (HPLC)', 'CLOFARABINE [ORANGE BOOK]', 'L01BB06', 'WDDPHFBMKLOVOX-AYQXTPAHSA-N', '2-chloro-9-(2-deoxy-2-fluoro-beta-D-arbinofuranosyl)adenine', 'HMS2090A07', 'HMS3413J15', 'HMS3677J15', 'BCP23422', 'HY-A0005', 'Tox21_112182', 'AC-274', 'BDBM50247921', 's1218', 'AKOS005063562', 'AKOS015919355', 'Tox21_112182_1', 'BCP9000540', 'CCG-264865', 'CS-0373', 'DB00631', 'SAR-393590', 'NCGC00164553-02', 'NCGC00164553-05', 'AS-12958', 'SMR002530055', 'BCP0726000280', 'NS00007160', 'SW218080-2', 'D03546', 'EN300-123437', 'AB00430247-03', 'AB00430247-04', 'AB00430247_06', 'SR-01000930565', 'Q5134875', 'SR-01000930565-3', 'Z1551900487', '2-chloro-9-(2-deoxy-2-fluoro-beta-d-arabinofuranosyl)-adenine', '2-Chloro-9-(2-deoxy-2-fluoro-?-D-arabinofuranosyl)-9H-purin-6-amine', '9h-purin-6-amine, 2-chloro-9-(2-deoxy-2-fluoro-beta-d-arabinofuranosyl)', '9H-Purine-6-amine,2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-', '2-CHLORO-9-(2-DEOXY-2-FLUORO-.BETA.-D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE', '9H-PURIN-6-AMINE, 2-CHLORO-9-(2-DEOXY-2-FLUORO-.BETA.-D-ARABINOFURANOSYL)', ""(2R,3R,4S,5R)-5-(6-Amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol 2-chloro-2''-arabino-fluoro-2''-deoxyadenosine"", ""(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol, 2-chloro-2'-arabino-fluoro-2'-deoxyadenosine"", 'Clofarabine; Clofarex; Clolar; Evoltra; 2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine; 2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine', 'Clofarabine', 'Clofarabine', '123318-82-1']"	303.053445	-1.15843	both	mcedrug	pluskal_fda_drugs_5005_N12_id
MBOMYENWWXQSNW-AWEZNQCLSA-N	MBOMYENWWXQSNW	CC(C)CC(NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1	CC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1	Ixazomib citrate	"['Ixazomib citrate', '1239908-20-3', 'NINLARO', 'Ixazomib citrate (Ester)', 'Ixazomib citrate [USAN]', 'UNII-46CWK97Z3K', '46CWK97Z3K', 'MLN 9708', 'CHEBI:90939', '1,3,2-Dioxaborolane-4,4-diacetic acid, 2-((1R)-1-((2-((2,5-dichlorobenzoyl)amino)acetyl)amino)-3-methylbutyl)-5-oxo-', '2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid', '1,3,2-Dioxaborolane-4,4-diacetic acid, 2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-', '2-[4-(carboxymethyl)-2-[(1R)-1-{2-[(2,5-dichlorophenyl)formamido]acetamido}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid', ""2,2'-(2-((1R)-1-((N-(2,5-DICHLOROBENZOYL)GLYCYL)AMINO)-3-METHYLBUTYL)-5-OXO-1,3,2-DIOXABOROLANE-4,4-DIYL)DIACETIC ACID"", ""2,2'-{2-[(1R)-1-{[N-(2,5-dichlorobenzoyl)glycyl]amino}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid"", 'Ninlaro (TN)', 'IXAZOMIB CITRATE [MI]', 'Ixazomib citrate (JAN/USAN)', 'IXAZOMIB CITRATE [JAN]', 'SCHEMBL4427479', 'CHEMBL3545432', 'DTXSID60924652', 'IXAZOMIB CITRATE [WHO-DD]', 'MBOMYENWWXQSNW-AWEZNQCLSA-N', 'BCP16600', 'EX-A3660', 'NSC767907', 's4432', 'AKOS030632768', 'IXAZOMIB CITRATE [ORANGE BOOK]', 'CS-1720', 'NSC-767907', 'NCGC00522453-01', 'NCGC00522453-02', ""2,2'-{2-[(1R)-1-({[(2,5-dichlorobenzoyl)amino]acetyl}amino)-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid"", 'AC-35344', 'AS-75031', 'HY-10452', 'C71946', 'D10131', 'MLN9708; MLN-9708; MLN 9708;Ixazomib-prodrug', 'Q27162929', ""(R)-2,2'-(2-(1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutyl)-5-oxo-1,3,2-dioxaborolane-4,4-diyl)diacetic acid"", ""2,2'-{2-[(1R)-1-({[(2,5-dichlorobenzoy)amino]acetyl}amino)-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid"", '2-[(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diacetic acid', 'Ixazomib citrate', 'Ixazomib citrate', '1239908-20-3']"	516.087366	1.4883899999999992	negative	mcedrug	pluskal_fda_drugs_5005_N12_id
COKMIXFXJJXBQG-NRFANRHFSA-N	COKMIXFXJJXBQG	CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O	CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O	tirofiban	['tirofiban', '144494-65-5', 'Aggrastat', 'tirofibanum', 'Agrastat', 'N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine', 'HSDB 7323', 'UNII-GGX234SI5H', 'GGX234SI5H', 'MK-383', 'Tirofiban (INN)', '(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid', 'CHEBI:9605', 'N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine', '(S)-2-(butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid', 'DTXSID20162730', 'L-700462', 'L-Tyrosine, N-(butylsulfonyl)-O-(4-(4-piperidinyl)butyl)-', 'N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE', 'TIROFIBAN [INN]', 'Tirofiban [INN:BAN]', 'L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-', 'C22H36N2O5S', '(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid', 'Agrastat (TN)', '(2S)-2-(butylsulfonylamino)-3-(4-(4-piperidin-4-ylbutoxy)phenyl)propanoic acid', 'N-(butylsulfonyl)-O-', 'N-(butylsulfonyl)-4-', 'TIROFIBAN [MI]', 'L700462;MK383', 'TIROFIBAN [HSDB]', 'TIROFIBAN [VANDF]', 'CHEMBL916', 'SCHEMBL3685', 'TIROFIBAN [WHO-DD]', 'BIDD:GT0363', '2-S-(n-butylsulfonylamino)-3', 'GTPL6586', 'DTXCID7085221', 'B01AC17', 'COKMIXFXJJXBQG-NRFANRHFSA-N', 'MK383', 'BCP06642', 'Tirofiban, >=98.5% (HPLC)', 'BDBM50004058', 'HY-17369B', 'MFCD05237246', 's3085', 'tirofiban hydrochloride (monohydrate)', 'AKOS015894972', 'DB00775', 'NCGC00263584-02', 'NCGC00263584-05', 'AS-35267', 'NS00008567', 'C07965', 'D08607', 'EN300-20599904', 'L700462', 'Q415366', 'J-524973', 'BRD-K37872686-311-01-6', 'N-(n-butanesulfonyl)-O-(4-(4-piperidinyl)-butyl)-(s)-tyrosine', '(S)-2-(butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoicacid', 'Tirofiban hydrochloride monohydrate', '150915-40-5', 'TIROFIBAN HYDROCHLORIDE', 'Tirofiban HCl', 'Tirofiban hydrochloride hydrate', 'Tirofiban (hydrochloride monohydrate)', '142373-60-2', 'Tirofiban HCl hydrate', 'UNII-6H925F8O5J', 'CHEBI:9606', 'Tirofiban hydrochloride [USAN]', '6H925F8O5J', 'MK-383 Hydrochloride', 'Tirofiban HCl monohydrate', 'MK 383', 'Tirofiban hydrochloride anhydrous', 'N-(Butylsulfonyl)-4-(4-(4-piperidyl)butoxy)-L-phenylalanine monohydrochloride monohydrate', 'DTXSID5048635', 'UNII-IKE1P4X57J', 'L 700462', 'L-700,462', 'NCGC00182085-01', 'TIROFIBANHYDROCHLORIDEMONOHYDRATE', 'L-Tyrosine, N-(butylsulfonyl)-O-(4-(4-piperidinyl)butyl)-, monohydrochloride, monohydrate', 'N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine hydrochloride monohydrate', '(S)-2-(Butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid hydrochloride hydrate', 'Tirofiban hydrochloride (USAN)', 'DTXCID2028561', 'TIROFIBAN HYDROCHLORIDE (MART.)', 'TIROFIBAN HYDROCHLORIDE [MART.]', '(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid hydrochloride monohydrate', 'L-TYROSINE, N-(BUTYLSULFONYL)-O-(4-(4-PIPERIDINYL)BUTYL)-, HYDROCHLORIDE, HYDRATE (1:1:1)', 'CAS-150915-40-5', 'N-(Butylsulfonyl)-O-(4-(4-piperidinyl)butyl)-L-tyrosine monohydrochloride', 'C22H39ClN2O6S', 'Aggrastat (TN)', '(2S)-2-(butylsulfonylamino)-3-(4-(4-piperidin-4-ylbutoxy)phenyl)propanoic acid hydrochloride monohydrate', '4-(4-Pyridinyl)butanol hydrochloride', 'L-TYROSINE, N-(BUTYLSULFONYL)-O-(4-(4-PIPERIDINYL)BUTYL)-, HYDROCHLORIDE (1:1)', 'Tirofiban, Hydrochloride', 'SCHEMBL41325', 'CHEMBL3189072', 'Tirofibanhydrochloride monohydrate', 'BCP06919', 'Tox21_112980', 'MFCD07368623', 's8594', 'AKOS027327567', 'Tox21_112980_1', 'CCG-222411', 'CS-0948', 'TIROFIBAN HYDROCHLORIDE [VANDF]', 'NCGC00263584-01', '(2S)-2-(Butylsulfonylamino)-3-[4-[4-(4-piperidyl)butoxy]phenyl]propanoic acid hydrochloride hydrate', 'AS-11027', 'BT164476', 'HY-17369', 'Tirofiban hydrochloride monohydrate- Bio-X', 'TIROFIBAN HYDROCHLORIDE [ORANGE BOOK]', 'D01029', 'TIROFIBAN HYDROCHLORIDE MONOHYDRATE [MI]', 'A908673', 'Q-101314', 'TIROFIBAN HYDROCHLORIDE MONOHYDRATE [WHO-DD]', 'Tirofiban hydrochloride monohydrate, >=98% (HPLC)', 'Q27108448', 'tirofiban', 'Tirofiban (hydrochloride monohydrate)', '150915-40-5']	440.234493	2.43338	both	mcedrug	pluskal_fda_drugs_5005_N12_id
ZVNYJIZDIRKMBF-UHFFFAOYSA-N	ZVNYJIZDIRKMBF	COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1	COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1	vesnarinone	['vesnarinone', '81840-15-5', 'OPC-8212', 'Piteranometozine', 'Arkin-Z', 'Arkin', '6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one', 'Arkin Z', '5COW40EV8M', '6-(4-(3,4-dimethoxybenzoyl)piperazin-1-yl)-3,4-dihydroquinolin-2(1H)-one', '6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydro-2(1h)-quinolinone', 'CHEMBL17423', 'Piperazine, 1-(3,4-dimethoxybenzoyl)-4-(1,2,3,4-tetrahydro-2-oxo-6-quinolinyl)-', 'Vesnarinonum [Latin]', 'Vesnarinona [Spanish]', 'Vesnarinona', 'Vesnarinonum', 'Vesnarinone [USAN:INN:JAN]', 'CCRIS 1451', 'DRG-0210', 'UNII-5COW40EV8M', 'BRN 5644229', 'Arkin (TN)', 'Arkin Z (TN)', 'VESNARINONE [MI]', '1-(1,2,3,4-Tetrahydro-2-oxo-6-quinolyl)-4-veratroylpiperazine', '6-(4-(3,4-Dimethoxybenzoyl)-1-piperazinyl)-3,4-dihydro-2(1H)-', 'Vesnarinone(OPC8212)', 'VESNARINONE [INN]', 'VESNARINONE [JAN]', 'VESNARINONE [USAN]', '1-(3,4-Dimethoxybenzoyl)-4-(1,2,3,4-tetrahydro-2-oxo-6-quinolinyl)piperazine', '3,4-Dihydro-6-(4-(3,4-dimethoxybenzoyl)-1-piperazinyl)-2(1H)-quinolinone', 'VESNARINONE [VANDF]', 'VESNARINONE [MART.]', 'SCHEMBL50993', 'VESNARINONE [WHO-DD]', 'Vesnarinone (JAN/USAN/INN)', 'CHEBI:31237', 'DTXSID80231411', 'EX-A718', 'ZVNYJIZDIRKMBF-UHFFFAOYSA-N', 'BCP15943', 'BDBM50016980', 'MFCD00867124', 'OPC-8212; Piteranometozine; Arkin', '6-(4-(3,4-Dimethoxybenzoyl)-1-piperazinyl)-3,4-dihydro-2(1H)-quinolone', 'AKOS027475338', 'CS-5387', 'DB12082', 'NCGC00510509-02', 'HY-15297', 'MS-26657', 'FT-0630896', 'NS00069189', 'OPC 8212;OPC-8212;OPC8212', 'D01690', 'A857063', 'J-690354', 'Q7923264', '6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydrocarbostyril', 'BENZYL2-ACETAMIDO-4,6-O-BENZYLIDENE-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE', '[4-(3,4-Dihydro-quinolin-6-yl)-piperazin-1-yl]-(3,4-dimethoxy-phenyl)-methanone', '3,4-Dihydro-6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-2-(1H)-quinolinone', '6-[4-(3,4-Dimethoxy-benzoyl)-piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one', '6-[4-(3,4-Dimethoxy-benzoyl)-piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one(OPC-8212)', '6-{4-[(3,4-dimethoxyphenyl)carbonyl]piperazin-1-yl}-1,2,3,4-tetrahydroquinolin-2-one', '5-{3-[3-(2-Chloro-4-fluorophenoxy)-1-azetidinyl]-5-(methoxymethyl)-4H-1,2,4-triazol-4-yl}-2-methoxypyridine', 'vesnarinone', 'Vesnarinone', '81840-15-5']	395.184506	0.7554400000000008	positive	mcedrug	pluskal_fda_drugs_5005_N12_id
UJAOSPFULOFZRR-UHFFFAOYSA-N	UJAOSPFULOFZRR	CC(=O)Nc1ccc(OC(C)=O)cc1	CC(=O)Nc1ccc(OC(C)=O)cc1	Diacetamate	"['Diacetamate', '2623-33-8', '4-Acetamidophenyl acetate', ""4'-Acetoxyacetanilide"", 'P-ACETOXYACETANILIDE', 'Acetaminophen acetate', '4-Acetoxyacetanilide', 'Diacetamat', 'Acetamide, N-[4-(acetyloxy)phenyl]-', 'N,O-Diacetyl-4-aminophenol', '(4-acetamidophenyl) acetate', 'N-[4-(Acetyloxy)phenyl]acetamide', '4-(Acetylamino)phenyl acetate', 'N-Acetyl-4-aminophenyl acetate', 'NSC 6083', 'Acetaminophen Acetate (Acetaminophen Impurity)', 'NSC 33893', 'NSC-6083', 'NSC-33893', 'BFG1TY61BG', 'N,o-diacetyl-4-aminopheno', ""Acetanilide, 4'-hydroxy-, acetate (ester)"", 'DTXSID2046256', 'MFCD00059205', 'Acetamide, N-(4-(acetyloxy)phenyl)-', 'NCGC00160605-01', 'Acetanilide, acetate (ester)', 'Diacetamato', 'Diacetamatum', '4-(Acetylamino)phenyl Acetate (N,O-Diacetyl-4-aminophenol)', 'O-Acetylparacetamol', 'Diacetamate [INN:BAN]', 'UNII-BFG1TY61BG', 'Diacetamatum [INN-Latin]', 'Diacetamato [INN-Spanish]', ""4'-Hydroxyacetanilide Acetate"", 'EINECS 220-077-6', 'Acetamide,N-[4-(acetyloxy)phenyl]-', 'AI3-17250', 'Maybridge1_006198', 'DIACETAMATE [INN]', 'O,N-Diacetyl-4-aminophenol', 'MLS006011695', 'SCHEMBL863106', 'CHEMBL2106185', 'DTXCID0026256', 'HMS559B16', 'NSC6083', 'HMS3264O15', 'Pharmakon1600-01504515', ""Acetanilide, 4'-hydroxy-, acetate"", 'NSC33893', 'Tox21_111931', 'NSC758889', 'AKOS002255264', '3-(4-METHYLBENZOYL)ACRYLICACID', 'Acetic acid 4-acetylamino-phenyl ester', 'CCG-213946', 'NSC-758889', 'AS-48014', 'HY-66004', 'SMR002530013', 'SY105212', 'CAS-2623-33-8', 'SBI-0207076.P001', 'A0067', 'CS-0005650', 'NS00028061', 'PARACETAMOL IMPURITY H [EP IMPURITY]', 'VU0606051-1', 'F17539', 'AB01563223_01', 'EN300-7392397', 'AG-670/32634053', 'SR-01000872731', 'J-016335', 'SR-01000872731-1', 'BRD-K93611241-001-01-4', 'Q27274637', 'Z29109552', 'F3228-0190', 'InChI=1/C10H11NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3-6H,1-2H3,(H,11,12', 'Diacetamate', '4-Acetamidophenyl acetate', '2623-33-8']"	193.073893	0.7272799999999999	positive	mcedrug	pluskal_fda_drugs_5005_N12_id
AVKUERGKIZMTKX-NJBDSQKTSA-N	AVKUERGKIZMTKX	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	69-53-4	['69-53-4', 'Ampicillin', 'Aminobenzylpenicillin', 'Ampicillin acid', 'Amcill', 'Tokiocillin', 'Omnipen', 'Ampicillin Anhydrous', 'Ampicilline', 'Pentrexyl', 'Principen', 'Semicillin', 'Ultrabion', 'anhydrous ampicillin', 'Ampicillinum', 'Synpenin', 'Novo-ampicillin', 'D-Ampicillin', 'Bonapicillin', 'Totalciclina', 'Adobacillin', 'Amblosin', 'Ampicilina', 'Ampifarm', 'Ampipenin', 'Ampiscel', 'Amplacilina', 'Amplipenyl', 'Amplisom', 'Amplital', 'Britacil', 'Copharcilin', 'D-(-)-Ampicillin', 'Delcillin', 'Doktacillin', 'Duphacillin', 'Grampenil', 'Guicitrina', 'Norobrittin', 'Orbicilina', 'Penbristol', 'Penbrock', 'Penicline', 'Pentrexl', 'Rosampline', 'Roscillin', 'Servicillin', 'Sumipanto', 'Texcillin', 'Trifacilina', 'Ultrabron', 'Viccillin', 'Amfipen', 'Ampicil', 'Ampicin', 'Ampimed', 'Ampisyn', 'Ampivax', 'Ampivet', 'Binotal', 'Nuvapen', 'Penimic', 'Pentrex', 'Ponecil', 'Tolomol', 'Totapen', 'Vampen', 'Cimex', 'Supen', 'Ampicillin A', 'Ampicillin anhydrate', 'Penbritin', 'Pfizerpen A', 'SK-Ampicillin', 'Amipenix S', 'Ampi-bol', 'Amfipen V', 'Pen Ampil', 'QIDamp', 'Ampi-Tab', 'D-Cillin', 'Olin Kid', 'Ampi-Co', 'Ampichel', 'Campicillin', 'Divercillin', 'Lifeampil', 'Princillin', 'Racenacillin', 'Acillin', 'Ampikel', 'Amplin', 'Morepen', 'Pensyn', 'Semicillin R', 'Totacillin', 'Pen A', 'Ampy-Penyl', 'Ro-Ampen', 'Ampicillina', 'Penbritin paediatric', 'Austrapen', 'Bayer 5427', 'ABPC', 'Ampicillin, anhydrous', 'Ampicillina [DCIT]', 'D-(-)-alpha-Aminobenzylpenicillin', 'AB-PC', 'D-(-)-alpha-Aminopenicillin', 'AY-6108', 'Ampicilina [INN-Spanish]', 'Ampicilline [INN-French]', 'Ampicillinum [INN-Latin]', 'AB-PC Sol', 'Deripen', 'Wypicil', 'Alpen', 'BRL 1341', 'P-50', 'Redicilin', 'NSC-528986', 'KS-R1', 'Ampicillin (anhydrous)', 'BRL-1341', 'D-(-)-6-(alpha-Aminophenylacetamido)penicillanic acid', 'HI 63', '6-(D(-)-alpha-Aminophenylacetamido)penicillanic acid', 'NSC 528986', 'BA 7305', 'WY-5103', 'CHEBI:28971', 'HSDB 3009', 'Penicillin, (aminophenylmethyl)-', 'SQ 17382', 'EINECS 200-709-7', 'Guicitrine', 'Ampen', 'AY 6108', '6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'DTXSID4022602', 'UNII-7C782967RD', 'Ampicillin hydrate', 'MFCD00005175', 'Alpha-Aminobenzylpenicillin', '7C782967RD', 'WY 5103', 'MLS000028405', 'DTXCID202602', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-', 'Ukapen', 'EC 200-709-7', 'Pfizerpen-A', 'AMPI', 'NSC528986', '(2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'P 50', 'SMR000058352', 'Ampicillin Base', 'AMPICILLIN (IARC)', 'AMPICILLIN [IARC]', 'Penicillin, Aminobenzyl', 'AMPICILLIN (MART.)', 'AMPICILLIN [MART.]', '(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, D-(-)-', 'ampicillanyl', 'AMPICILLIN (EP MONOGRAPH)', 'AMPICILLIN [EP MONOGRAPH]', 'AMPICILLIN (USP MONOGRAPH)', 'AMPICILLIN [USP MONOGRAPH]', 'Ampicillin [USAN:BAN:INN:JAN]', '6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'CAS-69-53-4', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'Omnipen (TN)', 'Totacillin (sodium)', 'Aminobenzyl Penicillin', 'SULTAMICILLIN IMPURITY C (EP IMPURITY)', 'SULTAMICILLIN IMPURITY C [EP IMPURITY]', 'C16H19N3O4S', 'Ampicillin (USP/INN)', 'vidopen', 'Vidocillin', 'Marcillin', 'Pentritin', 'D-(-)-.alpha.-Aminobenzylpenicillin', '6beta-((2R)-2-amino-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'Ampicillin,(S)', 'D(-)-ALPHA-AMINOBENZYLPENICILLIN', 'NCGC00018160-02', '(2S,5R,6R)-6-(((2R)-2-amino-2-phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-(((2R)-2-AMINO-2-PHENYLETHANOYL)AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '(2s,5r,6r)-6-((r)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Ampicillin [USAN:USP:INN:BAN:JAN]', 'VICILLIN S', 'Spectrum_000050', '1h8s', 'AY  6108', 'AMPICILLIN [MI]', 'AMPICILLIN [INN]', 'D-a-Aminobenzylpenicillin', 'Opera_ID_1630', 'Prestwick0_000114', 'Prestwick1_000114', 'Prestwick2_000114', 'Prestwick3_000114', 'Spectrum2_000769', 'Spectrum3_000301', 'Spectrum4_000149', 'Spectrum5_000814', 'AMPICILLIN [HSDB]', 'AMPICILLIN [USAN]', 'AMPICILLIN [VANDF]', 'CHEMBL174', 'Epitope ID:115008', 'Epitope ID:116057', 'SCHEMBL3526', 'AMPICILLIN [USP-RS]', 'AMPICILLIN [WHO-DD]', 'AMPICILLIN [WHO-IP]', 'BSPBio_000128', 'BSPBio_001862', 'KBioGR_000598', 'KBioSS_000430', 'Anhydrous ampicillin (JP17)', 'MLS001074168', 'BIDD:GT0184', 'DivK1c_000466', 'D-(-)--Aminobenzylpenicillin', 'SPBio_000818', 'SPBio_002067', 'Ampicillin, analytical standard', 'D-(-)-a-Aminobenzylpenicillin', 'BPBio1_000142', 'CHEBI:53713', 'GTPL10896', 'KBio1_000466', 'KBio2_000430', 'KBio2_002998', 'KBio2_005566', 'KBio3_001362', 'J01CA01', 'S01AA19', 'NINDS_000466', 'ANHYDROUS AMPICILLIN [JAN]', 'HMS2090I11', 'HMS2233H23', 'Ampicillin acid; Principen; Amcill', 'AMPICILLINUM [WHO-IP LATIN]', 'HY-B0522', 'Tox21_113049', 'Tox21_301416', 'BDBM50350465', 'AMPICILLIN ANHYDROUS [WHO-IP]', 'AKOS015888156', 'Tox21_113049_1', 'AC-8805', 'DB00415', 'IDI1_000466', 'SMP1_000211', 'AMPICILLIN ANHYDROUS [GREEN BOOK]', 'NCGC00023282-05', 'NCGC00023282-06', 'NCGC00023282-21', 'NCGC00178944-03', 'NCGC00248937-01', 'NCGC00255127-01', 'BA166034', 'SBI-0051283.P003', '6-(a-Aminophenylacetamido)penicillanic acid', 'NS00120255', 'C06574', 'D00204', 'EN300-127654', '6-[D(-)-a-Aminophenylacetamido]penicillanic acid', 'A936108', 'AMPICILLIN ANHYDROUS,  PHARMACEUTICAL GRADE', 'Q244150', '6-D(-)-alpha-Aminophenylacetamido-penicillanic acid', 'Ampicillin 1000 microg/mL in Acetonitrile:Methanol', 'PIPERACILLIN SODIUM IMPURITY A [EP IMPURITY]', 'BRD-K68432770-001-08-0', 'Ampicillin, anhydrous, 96.0-100.5% (anhydrous basis)', 'Z1603854590', 'Ampicillin, United States Pharmacopeia (USP) Reference Standard', 'Anhydrous ampicillin, British Pharmacopoeia (BP) Reference Standard', 'Ampicillin, anhydrous, European Pharmacopoeia (EP) Reference Standard', '(2S,5R,6R)-6-(((R,E)-2-Amino-1-hydroxy-2-phenylethylidene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-((2R)-2-Amino-2-phenylacetylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate,(2S,5R,6R)-', '6-[(Aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 9CI', '200-708-1', '69-52-3', 'Ampicillin sodium', 'Ampicillin sodium salt', 'Sodium ampicillin', 'Citteral', 'Domicillin', 'Penialmen', 'Ampicillin natrium', 'Ampicillin (sodium)', 'Binotal sodium', 'Sodium binotal', 'Totacillin-N', 'Penbritin-S', 'Principen/N', 'Omnipen-N', 'Amcill-S', 'Alpen-N', 'Sodium P-50', 'Ampicillin (as sodium)', 'PEN A/N', 'Sodium D-(-)-alpha-aminobenzylpenicillin', 'UNII-JFN36L5S8K', 'JFN36L5S8K', 'CHEBI:34535', 'D(-)-alpha-Aminobenzylpenicillin sodium salt', 'EINECS 200-708-1', 'MFCD00064313', 'Ampicillin sodium, sterile', 'NSC-755864', 'MLS000028726', 'Ampicillin sodium [USAN:USP:JAN]', 'NSC 755864', 'Monosodium D-(-)-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'SMR000059229', 'Ampicillin sodium salt, cell culture grade', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta(S*)))-', 'sodium (2S,5R,6R)-6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'AMPICILLIN SODIUM (MART.)', 'AMPICILLIN SODIUM [MART.]', 'AMPICILLIN SODIUM (USP-RS)', 'AMPICILLIN SODIUM [USP-RS]', 'Ampicillin Na', 'Ampicillin sodium (USAN:USP:JAN)', 'AMPICILLIN SODIUM (EP MONOGRAPH)', 'AMPICILLIN SODIUM [EP MONOGRAPH]', 'AMPICILLIN SODIUM (USP MONOGRAPH)', 'AMPICILLIN SODIUM [USP MONOGRAPH]', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, sodium salt, D-(-)-', 'Amp-Equine', 'Ampiplus Simplex', 'sodium 6beta-((2R)-2-amino-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate', 'sodium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate', 'Viccillin (TN)', 'Sodium, Ampicillin', 'sodium (2S,5R,6R)-6-(((2R)-2-amino-2-phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'sodium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Prestwick_822', 'Ampicillin Injection', 'Ampicillinum natricum', 'Omnipen-N (TN)', 'D-(-)-alpha-Aminobenzylpenicillin sodium salt', 'Ampicilline sodium salt', 'Opera_ID_709', '(2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium salt', 'AMPICILLINSODIUMSALT', 'SCHEMBL40521', 'SPECTRUM1500123', 'AMPICILLIN SODIUM [JAN]', 'Ampicillin sodium (JP17/USP)', 'AMPICILLIN SODIUM [USAN]', 'CHEMBL1200758', 'HMS501H08', 'HY-B0522A', 'AMPICILLIN SODIUM [VANDF]', 'DTXSID60988759', 'KLOHDWPABZXLGI-YWUHCJSESA-M', 'HMS1920C21', 'HMS2091I21', 'HMS2232J12', 'AMPICILLIN SODIUM [WHO-DD]', 'AMPICILLIN SODIUM [WHO-IP]', 'AMPICILLIN SODIUM SALT [MI]', 'CCG-39691', 's3170', 'AKOS015967315', 'AKOS025147373', 'AMPICILLIN SODIUM [GREEN BOOK]', 'AC-8806', 'AMPICILLIN SODIUM [ORANGE BOOK]', 'D-(-)-alpha-Aminobenzylpenicillin &sdot', 'AMPICILLIN SODIUM (NON-INJECTABLE)', 'BA166035', 'D-(-)--Aminobenzylpenicillin sodium salt', 'Monosodium (2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'D-(-)-a-Aminobenzylpenicillin sodium salt', 'AMPICILLIN SODIUM, STERILE [WHO-IP]', 'AMPICILLINUM NATRICUM [WHO-IP LATIN]', 'SW220219-1', 'A-7700', 'D02119', 'A836527', 'AMPICILLIN SODIUM (NON-INJECTABLE) [WHO-IP]', 'Q27116136', 'Ampicillin Sodium Salt, Antibiotic for Culture Media Use Only', 'D-(-)-alpha-Aminobenzylpenicillin sodium salt, cell culture grade', '(2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, sodium salt (1:1)', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, MONOSODIUM SALT, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', 'D-(-)-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, Sodium Salt', 'Monosodium (2S,5R,6R)-6-((2R)-2-amino-2-phenylacetylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'Sodium (2S-(2alpha,5alpha,6beta(S*)))-6-(aminophenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'sodium(2S,5R,6R)-6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium;(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', '69-53-4', 'Ampicillin (sodium)', '69-52-3']	349.109627	0.2633899999999995	missing	mcedrug	pluskal_fda_drugs_5005_N12_id
AVKUERGKIZMTKX-NJBDSQKTSA-N	AVKUERGKIZMTKX	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	69-53-4	['69-53-4', 'Ampicillin', 'Aminobenzylpenicillin', 'Ampicillin acid', 'Amcill', 'Tokiocillin', 'Omnipen', 'Ampicillin Anhydrous', 'Ampicilline', 'Pentrexyl', 'Principen', 'Semicillin', 'Ultrabion', 'anhydrous ampicillin', 'Ampicillinum', 'Synpenin', 'Novo-ampicillin', 'D-Ampicillin', 'Bonapicillin', 'Totalciclina', 'Adobacillin', 'Amblosin', 'Ampicilina', 'Ampifarm', 'Ampipenin', 'Ampiscel', 'Amplacilina', 'Amplipenyl', 'Amplisom', 'Amplital', 'Britacil', 'Copharcilin', 'D-(-)-Ampicillin', 'Delcillin', 'Doktacillin', 'Duphacillin', 'Grampenil', 'Guicitrina', 'Norobrittin', 'Orbicilina', 'Penbristol', 'Penbrock', 'Penicline', 'Pentrexl', 'Rosampline', 'Roscillin', 'Servicillin', 'Sumipanto', 'Texcillin', 'Trifacilina', 'Ultrabron', 'Viccillin', 'Amfipen', 'Ampicil', 'Ampicin', 'Ampimed', 'Ampisyn', 'Ampivax', 'Ampivet', 'Binotal', 'Nuvapen', 'Penimic', 'Pentrex', 'Ponecil', 'Tolomol', 'Totapen', 'Vampen', 'Cimex', 'Supen', 'Ampicillin A', 'Ampicillin anhydrate', 'Penbritin', 'Pfizerpen A', 'SK-Ampicillin', 'Amipenix S', 'Ampi-bol', 'Amfipen V', 'Pen Ampil', 'QIDamp', 'Ampi-Tab', 'D-Cillin', 'Olin Kid', 'Ampi-Co', 'Ampichel', 'Campicillin', 'Divercillin', 'Lifeampil', 'Princillin', 'Racenacillin', 'Acillin', 'Ampikel', 'Amplin', 'Morepen', 'Pensyn', 'Semicillin R', 'Totacillin', 'Pen A', 'Ampy-Penyl', 'Ro-Ampen', 'Ampicillina', 'Penbritin paediatric', 'Austrapen', 'Bayer 5427', 'ABPC', 'Ampicillin, anhydrous', 'Ampicillina [DCIT]', 'D-(-)-alpha-Aminobenzylpenicillin', 'AB-PC', 'D-(-)-alpha-Aminopenicillin', 'AY-6108', 'Ampicilina [INN-Spanish]', 'Ampicilline [INN-French]', 'Ampicillinum [INN-Latin]', 'AB-PC Sol', 'Deripen', 'Wypicil', 'Alpen', 'BRL 1341', 'P-50', 'Redicilin', 'NSC-528986', 'KS-R1', 'Ampicillin (anhydrous)', 'BRL-1341', 'D-(-)-6-(alpha-Aminophenylacetamido)penicillanic acid', 'HI 63', '6-(D(-)-alpha-Aminophenylacetamido)penicillanic acid', 'NSC 528986', 'BA 7305', 'WY-5103', 'CHEBI:28971', 'HSDB 3009', 'Penicillin, (aminophenylmethyl)-', 'SQ 17382', 'EINECS 200-709-7', 'Guicitrine', 'Ampen', 'AY 6108', '6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'DTXSID4022602', 'UNII-7C782967RD', 'Ampicillin hydrate', 'MFCD00005175', 'Alpha-Aminobenzylpenicillin', '7C782967RD', 'WY 5103', 'MLS000028405', 'DTXCID202602', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-', 'Ukapen', 'EC 200-709-7', 'Pfizerpen-A', 'AMPI', 'NSC528986', '(2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'P 50', 'SMR000058352', 'Ampicillin Base', 'AMPICILLIN (IARC)', 'AMPICILLIN [IARC]', 'Penicillin, Aminobenzyl', 'AMPICILLIN (MART.)', 'AMPICILLIN [MART.]', '(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, D-(-)-', 'ampicillanyl', 'AMPICILLIN (EP MONOGRAPH)', 'AMPICILLIN [EP MONOGRAPH]', 'AMPICILLIN (USP MONOGRAPH)', 'AMPICILLIN [USP MONOGRAPH]', 'Ampicillin [USAN:BAN:INN:JAN]', '6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'CAS-69-53-4', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'Omnipen (TN)', 'Totacillin (sodium)', 'Aminobenzyl Penicillin', 'SULTAMICILLIN IMPURITY C (EP IMPURITY)', 'SULTAMICILLIN IMPURITY C [EP IMPURITY]', 'C16H19N3O4S', 'Ampicillin (USP/INN)', 'vidopen', 'Vidocillin', 'Marcillin', 'Pentritin', 'D-(-)-.alpha.-Aminobenzylpenicillin', '6beta-((2R)-2-amino-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'Ampicillin,(S)', 'D(-)-ALPHA-AMINOBENZYLPENICILLIN', 'NCGC00018160-02', '(2S,5R,6R)-6-(((2R)-2-amino-2-phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-(((2R)-2-AMINO-2-PHENYLETHANOYL)AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '(2s,5r,6r)-6-((r)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Ampicillin [USAN:USP:INN:BAN:JAN]', 'VICILLIN S', 'Spectrum_000050', '1h8s', 'AY  6108', 'AMPICILLIN [MI]', 'AMPICILLIN [INN]', 'D-a-Aminobenzylpenicillin', 'Opera_ID_1630', 'Prestwick0_000114', 'Prestwick1_000114', 'Prestwick2_000114', 'Prestwick3_000114', 'Spectrum2_000769', 'Spectrum3_000301', 'Spectrum4_000149', 'Spectrum5_000814', 'AMPICILLIN [HSDB]', 'AMPICILLIN [USAN]', 'AMPICILLIN [VANDF]', 'CHEMBL174', 'Epitope ID:115008', 'Epitope ID:116057', 'SCHEMBL3526', 'AMPICILLIN [USP-RS]', 'AMPICILLIN [WHO-DD]', 'AMPICILLIN [WHO-IP]', 'BSPBio_000128', 'BSPBio_001862', 'KBioGR_000598', 'KBioSS_000430', 'Anhydrous ampicillin (JP17)', 'MLS001074168', 'BIDD:GT0184', 'DivK1c_000466', 'D-(-)--Aminobenzylpenicillin', 'SPBio_000818', 'SPBio_002067', 'Ampicillin, analytical standard', 'D-(-)-a-Aminobenzylpenicillin', 'BPBio1_000142', 'CHEBI:53713', 'GTPL10896', 'KBio1_000466', 'KBio2_000430', 'KBio2_002998', 'KBio2_005566', 'KBio3_001362', 'J01CA01', 'S01AA19', 'NINDS_000466', 'ANHYDROUS AMPICILLIN [JAN]', 'HMS2090I11', 'HMS2233H23', 'Ampicillin acid; Principen; Amcill', 'AMPICILLINUM [WHO-IP LATIN]', 'HY-B0522', 'Tox21_113049', 'Tox21_301416', 'BDBM50350465', 'AMPICILLIN ANHYDROUS [WHO-IP]', 'AKOS015888156', 'Tox21_113049_1', 'AC-8805', 'DB00415', 'IDI1_000466', 'SMP1_000211', 'AMPICILLIN ANHYDROUS [GREEN BOOK]', 'NCGC00023282-05', 'NCGC00023282-06', 'NCGC00023282-21', 'NCGC00178944-03', 'NCGC00248937-01', 'NCGC00255127-01', 'BA166034', 'SBI-0051283.P003', '6-(a-Aminophenylacetamido)penicillanic acid', 'NS00120255', 'C06574', 'D00204', 'EN300-127654', '6-[D(-)-a-Aminophenylacetamido]penicillanic acid', 'A936108', 'AMPICILLIN ANHYDROUS,  PHARMACEUTICAL GRADE', 'Q244150', '6-D(-)-alpha-Aminophenylacetamido-penicillanic acid', 'Ampicillin 1000 microg/mL in Acetonitrile:Methanol', 'PIPERACILLIN SODIUM IMPURITY A [EP IMPURITY]', 'BRD-K68432770-001-08-0', 'Ampicillin, anhydrous, 96.0-100.5% (anhydrous basis)', 'Z1603854590', 'Ampicillin, United States Pharmacopeia (USP) Reference Standard', 'Anhydrous ampicillin, British Pharmacopoeia (BP) Reference Standard', 'Ampicillin, anhydrous, European Pharmacopoeia (EP) Reference Standard', '(2S,5R,6R)-6-(((R,E)-2-Amino-1-hydroxy-2-phenylethylidene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-((2R)-2-Amino-2-phenylacetylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate,(2S,5R,6R)-', '6-[(Aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 9CI', '615-347-9', '7177-48-2', 'Ampicillin trihydrate', 'Aminobenzylpenicillin trihydrate', 'AMPICILLIN/AMPICILLIN TRIHYDRATE', 'HXQ6A1N7R6', '(2S,5R,6R)-6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate', 'DTXSID9020083', 'NCI-C56086', 'CHEBI:31209', 'Amperil', 'Ampicillin (trihydrate)', 'Ampinova', 'Trafarbiot', 'Amcap', 'Cymbi', '(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate', 'Ampicillin 3-wasser', 'Ampicillin Trihydrate; BRL-1341', 'alpha-Aminobenzylpenicillin trihydrate', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate', 'CCRIS 267', 'UNII-HXQ6A1N7R6', 'MFCD00072036', '(D-(-)-alpha-Aminobenzyl)penicillin trihydrate', 'CAS-7177-48-2', 'Amcill (TN)', 'ampicilline trihydrate', 'Ampicillin hydrate (JP17)', 'DTXCID4083', 'CHEMBL453388', 'AMPICILLIN HYDRATE [JAN]', 'Ampicillin/ampicillin monohydrate', 'AMPICILLIN TRIHYDRATE [MI]', 'HMS1568G10', 'HMS2095G10', 'HMS3712G10', 'Tox21_201148', 'AMPICILLIN TRIHYDRATE [VANDF]', 's4148', 'AMPICILLIN TRIHYDRATE [MART.]', 'AKOS015915153', 'AMPICILLIN TRIHYDRATE [USP-RS]', 'AMPICILLIN TRIHYDRATE [WHO-DD]', 'AMPICILLIN TRIHYDRATE [WHO-IP]', 'CCG-220114', 'KS-5251', 'NCGC00023282-03', 'NCGC00258700-01', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, trihydrate, (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, trihydrate, D- (-)-', 'AMPICILLIN TRIHYDRATE [GREEN BOOK]', 'D-(-)--Aminobenzylpenicillin (trihydrate)', 'AMPICILLIN TRIHYDRATE [EP MONOGRAPH]', 'Ampicillin, meets USP testing specifications', 'D01251', 'SR-01000000061', 'SR-01000000061-4', 'AMPICILLIN/AMPICILLIN TRIHYDRATE [ORANGE BOOK]', 'Q27114210', 'Ampicillin trihydrate, VETRANAL(TM), analytical standard', 'Ampicillin trihydrate, 96.0-100.5% anhydrous basis (HPLC)', 'Ampicillin trihydrate, British Pharmacopoeia (BP) Reference Standard', 'Ampicillin trihydrate, European Pharmacopoeia (EP) Reference Standard', 'Ampicillin trihydrate, United States Pharmacopeia (USP) Reference Standard', '6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate', 'Ampicillin Trihydrate, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,5R,6R)-6-((R)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacidtrihydrate', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2R)-2-AMINO-2-PHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, HYDRATE (1:3), (2S,5R,6R)-', '69-53-4', 'Ampicillin (trihydrate)', '7177-48-2']	349.109627	0.2633899999999995	both	mcedrug	pluskal_fda_drugs_5005_N13_id
KSMAGQUYOIHWFS-UHFFFAOYSA-N	KSMAGQUYOIHWFS	CC(Oc1c(Cl)cccc1Cl)C1=NCCN1	CC(Oc1c(Cl)cccc1Cl)C1=NCCN1	Lofexidine	['Lofexidine', '31036-80-3', 'Lofexidina', 'Lofexidinum', '2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole', 'Lofexidinum [INN-Latin]', 'Lofexidina [INN-Spanish]', '2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole', '2-[1-(2,6-dichlorophenoxy)ethyl]-2-imidazoline', '2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline', 'Britlofex', '1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-', 'Lofexidine (INN)', 'UNII-UI82K0T627', 'DTXSID7023221', 'CHEBI:51368', 'UI82K0T627', '1H-Imidazole, 2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro-', 'CHEMBL17860', 'DTXCID703221', '31036-80-3 (free base)', 'Baq-168;MDL-14042', '2-Imidazoline 2-(1-(2,6-dichlorophenoxy)ethyl)-', 'LOFEXIDINE [INN]', 'Lofexidinum (INN-Latin)', 'Lofexidina (INN-Spanish)', 'Lofexidine [INN:BAN]', '2-(1-(2,6-DICHLOROPHENOXY)ETHYL)-2-IMIDAZOLINE', '(R)-Lofexidine', 'SR-01000763628', '2-(alpha-(2,6-dichlorophenoxy)ethyl) delta-2-imidazoline', '(+)-Lofexidine; (S)-(+)-Lofexidine', 'LOFEXIDINE [MI]', 'LOFEXIDINE [VANDF]', 'LOFEXIDINE [WHO-DD]', 'Lofexidinum pound>>Britlofex', 'SCHEMBL48960', 'GTPL9868', 'HY-B1052A', 'N07BC04', 'KSMAGQUYOIHWFS-UHFFFAOYSA-N', 'HMS2090C03', 'HMS3713J03', '2-{1-[(2,6-dichlorophenyl)oxy]ethyl}-4,5-dihydro-1H-imidazole', 'BCP30596', 'Tox21_113963', 'BDBM50019646', 'ZB0288', 'AKOS015900265', 'CCG-220521', 'DB04948', 'NCGC00271513-02', 'BS-22292', 'CAS-31036-80-3', 'CS-0013650', 'NS00008164', 'A51269', 'D08141', 'AB00698543-05', 'AB00698543-07', 'AB00698543_08', 'AB00698543_09', 'EN300-7392995', 'A820699', 'J-507626', 'Q3836403', 'SR-01000763628-3', 'SR-01000763628-4', '(+)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene', '(-)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene', 'Lofexidine', 'Lofexidine', '31036-80-3']	258.032668	2.29999	positive	mcedrug	pluskal_fda_drugs_5005_N13_id
DKGZKTPJOSAWFA-UHFFFAOYSA-N	DKGZKTPJOSAWFA	O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1	O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1	spiperone	"['spiperone', 'Spiropitan', '749-02-0', 'Spiroperidol', 'Espiperona', 'Spiperonum', 'R 5147', '[3H]spiperone', '[3H]-spiperone', 'E 525', 'NSC 170983', '8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', 'MLS000028615', 'Spiroperidol;R-5147', '8-(3-(p-Fluorobenzoyl)propyl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one', '8-(3-p-Fluorobenzoyl-1-propyl)-4-oxo-1-phenyl-1,3,8-triazaspiro(4,5)decane', 'NSC-170983', 'SMR000058674', '1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4-(4-fluorophenyl)-4-oxobutyl)-1-phenyl-', '4X6E73CJ0Q', 'CHEBI:9233', 'CHEMBL267930', 'DTXSID5045205', 'R-5147', ""Butyrophenone, 4'-fluoro-4-(4-oxo-1-phenyl-1,3,8-triazaspiro(4,5)decan-8-yl)-"", 'NSC170983', 'NCGC00015964-09', 'CAS-749-02-0', '1,3,8-Triazaspiro(4.5)decan-4-one, 8-(3-(p-fluorobenzoyl)propyl)-1-phenyl-', '8-[3-(p-Fluorobenzoyl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', '1,3,8-Triazaspiro[4.5]decan-4-one, 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-', '8-(4-(4-Fluorophenyl)-4-oxobutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', '8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', 'DTXCID3025205', 'Spiroperidone', 'Spiperonum [INN-Latin]', 'Espiperona [INN-Spanish]', '1,3,8-Triazaspiro[4.5]decan-4-one, 8-[3-(p-fluorobenzoyl)propyl]-1-phenyl-', '8-[4-(4-fluorophenyl)-4-oxo-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', 'Spiperone [USAN:INN:BAN:JAN]', 'EINECS 212-024-0', 'BRN 0632204', 'UNII-4X6E73CJ0Q', 'SR-01000000261', 'Spiperone, solid', 'Spiropitan (TN)', 'Prestwick_624', '[3H]-Spiroperidol', 'Spectrum_001143', 'Tocris-0995', 'SPIPERONE [INN]', 'SPIPERONE [JAN]', 'SPIPERONE [MI]', 'Spiperone (JAN/USAN)', 'regid855701', 'SPIPERONE [USAN]', 'Opera_ID_1551', 'Prestwick0_000288', 'Prestwick1_000288', 'Prestwick2_000288', 'Prestwick3_000288', 'Spectrum2_001426', 'Spectrum3_001460', 'Spectrum4_000451', 'Spectrum5_000987', 'Lopac-S-7395', 'GTPL99', 'SPIPERONE [MART.]', '4-Phenyl-8-[3-(4-fluorobenzoyl)propyl]-1-oxo-2,4,8-triazaspiro[4,5]decane', 'cid_5265', 'SPIPERONE [WHO-DD]', 'Lopac0_001069', 'REGID_for_CID_5265', 'BSPBio_000196', 'BSPBio_002959', 'KBioGR_000862', 'KBioSS_001623', 'MLS001076321', 'DivK1c_000566', 'SCHEMBL116031', 'SPECTRUM1501152', 'SPBio_001532', 'SPBio_002415', 'BPBio1_000216', 'GTPL3300', 'BDBM21397', 'HMS501M08', 'KBio1_000566', 'KBio2_001623', 'KBio2_004191', 'KBio2_006759', 'KBio3_002459', 'TQP0726', 'NINDS_000566', 'HMS1568J18', 'HMS1921L09', 'HMS2089E16', 'HMS2092H17', 'HMS2095J18', 'HMS2235E11', 'HMS3371L01', 'HMS3712J18', 'Pharmakon1600-01501152', 'HY-B1371', 'Tox21_110269', 'CCG-38975', 'MFCD00055099', 'NSC757864', 'AKOS024282958', 'Tox21_110269_1', 'NSC-757864', 'SDCCGSBI-0051039.P004', 'IDI1_000566', 'NCGC00015964-01', 'NCGC00015964-02', 'NCGC00015964-03', 'NCGC00015964-04', 'NCGC00015964-05', 'NCGC00015964-06', 'NCGC00015964-07', 'NCGC00015964-08', 'NCGC00015964-10', 'NCGC00015964-11', 'NCGC00015964-12', 'NCGC00015964-13', 'NCGC00015964-17', 'NCGC00015964-25', 'NCGC00016536-01', 'NCGC00022260-02', 'NCGC00022260-04', 'NCGC00022260-05', 'NCGC00022260-06', 'NCGC00022260-07', 'MS-26659', 'SBI-0051039.P003', 'AB00052224', 'CS-0013110', 'NS00042134', 'D01051', 'AB00052224-15', 'AB00052224_16', 'L000569', 'Q3077150', 'SR-01000000261-5', 'SR-01000000261-8', 'BRD-K55468218-001-05-5', 'BRD-K55468218-003-01-0', 'WLN: T6N DXTJ A3VR DF& D-& CT5MVXN EHJ DR', '8-[3-(p-Fluorobenzoyl)propyl]-1-phenyl-1,8-triazaspiro[4.5]decan-4-one', '1,8-Triazaspiro[4.5]decan-4-one, 8-[3-(p-fluorobenzoyl)propyl]-1-phenyl-', '1,8-Triazaspiro[4.5]decan-4-one, 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-', '8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one', '8-[4-(4-fluorophenyl)-4-oxo-butyl]-4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one', '1-(4-Fluorophenyl)-4-(4-hydroxy-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-8-yl)-1-butanone #', 'SIP', 'spiperone', 'Spiperone', '749-02-0']"	395.200905	2.7817800000000013	positive	mcedrug	pluskal_fda_drugs_5005_N13_id
KSEBMYQBYZTDHS-HWKANZROSA-N	KSEBMYQBYZTDHS	COc1c(O)ccc(C=CC(=O)O)c1	COc1c(O)ccc(/C=C/C(=O)O)c1	ferulic acid	"['ferulic acid', 'trans-Ferulic Acid', '1135-24-6', '537-98-4', '4-Hydroxy-3-methoxycinnamic acid', 'trans-4-Hydroxy-3-methoxycinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', '(E)-Ferulic acid', 'Coniferic acid', 'ferulate', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-', 'Ferulic acid, trans-', '3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-', '3-methoxy-4-hydroxycinnamic acid', 'Fumalic acid', 'Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-', '(E)-4-Hydroxy-3-methoxycinnamic acid', 'UNII-AVM951ZWST', ""(E)-4'-Hydroxy-3'-methoxycinnamic acid"", '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-', 'AVM951ZWST', '4-Hydroxy-3-methoxy cinnamic acid', 'EINECS 208-679-7', 'Cinnamic acid, 4-hydroxy-3-methoxy-, trans-', 'MFCD00004400', '2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-', '(E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', 'CCRIS 3256', 'CCRIS 7127', 'CIS-FERULICACID', 'CHEBI:17620', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'HSDB 7663', 'NSC 2821', 'NSC-2821', 'EINECS 214-490-0', 'NSC 51986', 'NSC-51986', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid', 'NSC 674320', 'Fumalic acid (Ferulic acid)', '4-Hydroxy-3-methoxycinnamate', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid', '(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid', 'CHEMBL32749', '3-(4-Hydroxy-3-methoxyphenyl)propenoic acid', 'NSC2821', '3-Methoxy-4-hydroxy-trans-cinnamate', 'NSC-674320', '97274-61-8', '3-methoxy-4-hydroxy-trans-cinnamic acid', '(E)-Ferulate', 'trans-Ferulic Acid (purified by sublimation)', 'Trans-3-(4-hydroxy-3-methoxyphenyl)acrylic acid', '4-HYDROXY-3-METHOXY-D3-CINNAMIC ACID', 'FERULIC ACID (USP-RS)', 'FERULIC ACID [USP-RS]', 'CINNAMIC ACID,4-HYDROXY,3-METHOXY   FERULIC ACID', 'caffeic acid 3-methyl ether', 'ferulic acid, (E)-isomer', 'SMR000112202', '3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid', 'DTXSID5040673', 'ferulasaure', 'Ferulicacid', 'trans-Ferulate', '(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', 'CCRIS 7575', 'trans-FerulicAcid', 'Ferulic acid, E-', '(E)-Coniferic acid', 'trans-4-Hydroxy-3-methoxycinnamicacid', 'Ferulic acid (M5)', 'Ferulic Acid ,(S)', 'FERULIC-ACID', 'Spectrum5_000554', 'bmse000459', 'bmse000587', 'bmse010211', 'FERULIC ACID [MI]', 'trans-Ferulic acid, 99%', 'FERULIC ACID [HSDB]', 'FERULIC ACID [INCI]', 'SCHEMBL15673', 'BSPBio_003168', 'MLS001066385', 'MLS001332483', 'MLS001332484', 'MLS002207079', 'MLS006011435', 'SPECTRUM1501017', 'trans-Ferulic acid, >=99%', 'FERULIC ACID [WHO-DD]', 'DTXCID3020673', 'DTXSID70892035', 'HMS1921D05', 'HMS2269P04', '(E)-4-Hydroxy-3-methoxycinnamate', 'trans-4-Hydroxy-3-methoxycinnamate', 'BCP21231', 'BCP21789', 'HY-N0060', 'NSC51986', 'STR00961', '(E)-4-hydroxy-3-methoxy-Cinnamate', 'TRANS-FERULIC ACID [WHO-DD]', '(E)4-hydroxy-3-methoxycinnamic acid', 'AC7905', 'BDBM50214744', 'CCG-38860', 's2300', 'AKOS000263735', 'AC-7965', 'BCP9000163', 'DB07767', 'PS-3435', 'SDCCGMLS-0066667.P001', 'trans-3-methoxy-4-hydroxycinnamic acid', '(E)-4-hydroxy-3-methoxy-Cinnamic acid', '3-(4-Hydroxy-3-methoxyphenyl)propenoate', '4-Hydroxy-3-methoxycinnamic acid, trans', 'NCGC00094889-01', 'NCGC00094889-02', 'NCGC00094889-03', 'NCGC00094889-04', '1ST40035', 'AC-10321', 'BS-17543', 'SMR004703246', 'AM20060784', 'CS-0007108', 'F1257', 'H0267', 'NS00068201', 'SW219616-1', 'EN300-16798', 'C01494', 'F-2000', 'A829775', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH)', 'Q417362', 'SR-01000765539', '(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate', '(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoicacid', 'J-002980', 'SR-01000765539-3', 'Z56782558', '(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoic acid', 'FERULIC ACID (CONSTITUENT OF BLACK COHOSH) [DSC]', '055E203F-B305-4B7F-8CE7-F9C0C03AB609', '3986A1BE-A670-4B06-833B-E17253079FD8', 'Ferulic acid, European Pharmacopoeia (EP) Reference Standard', 'trans-Ferulic acid, certified reference material, TraceCERT(R)', 'Diethyl2-(acetamido)-2-(2-(bromomethyl)-5-nitrobenzyl)malonate', 'Ferulic acid, United States Pharmacopeia (USP) Reference Standard', 'trans-Ferulic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)', 'Ferulic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13', 'Ferulic acid (sodium)', '24276-84-4', 'ferulic acid', 'Ferulic acid (sodium)', '24276-84-4']"	194.057909	0.5190699999999999	missing	mcedrug	pluskal_fda_drugs_5005_N13_id
OFBIFZUFASYYRE-UHFFFAOYSA-N	OFBIFZUFASYYRE	CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1	CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1	flumazenil	['flumazenil', '78755-81-4', 'Anexate', 'Flumazepil', 'Romazicon', 'Lanexat', 'Mazicon', 'Ro 15-1788', 'fumazenil', 'Flumazenilum', 'Flumazenilo', 'Flumazenilum [Latin]', 'Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate', 'Flumazenilo [Spanish]', 'Ro-15-1788', 'C15H14FN3O3', 'Flumazil', 'Flumazenil (Ro 15-1788)', '[11C]flumazenil', 'Ro 151788', 'ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate', 'NSC-759193', 'Ro15-1788', 'BRN 4763661', 'CHEBI:5103', 'DTXSID2023064', 'UNII-40P7XK9392', 'RO-151788', 'Ro 15-1788/000', 'CHEMBL407', '40P7XK9392', 'RO-1722', 'Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate', 'MLS000028850', 'Ro-151788000', 'DTXCID703064', '4H-Imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester', 'ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate', 'RO-41-8157', 'Ro-15-1788/000', 'Flumazenil [USAN:USP:INN:BAN]', 'MFCD00242764', 'Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate', 'Ethyl 8-fluoro-5-methyl-5,6-dihydro-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate', 'Flumazenilum (Latin)', 'NSC 759193', 'NCGC00015439-06', 'SMR000058450', 'FLUMAZENIL (MART.)', 'FLUMAZENIL [MART.]', 'Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate', 'FLUMAZENIL (USP-RS)', 'FLUMAZENIL [USP-RS]', 'FLUMAZENIL (EP MONOGRAPH)', 'FLUMAZENIL [EP MONOGRAPH]', 'FLUMAZENIL (USP MONOGRAPH)', 'FLUMAZENIL [USP MONOGRAPH]', 'Flumazenil (USAN:USP:INN:BAN)', '[3H]Ro15-1788', 'CAS-78755-81-4', 'SR-01000075879', 'Flumenazil', 'Roma', '[11C]flumazenil (PET ligand)', 'Romazicon (TN)', 'ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate', 'FYP', 'Flumazenil- Bio-X', 'Tocris-1328', 'FLUMAZENIL [MI]', 'FLUMAZENIL [INN]', 'FLUMAZENIL [JAN]', 'Opera_ID_1516', 'FLUMAZENIL [USAN]', 'Lopac-F-6300', 'FLUMAZENIL [VANDF]', 'Biomol-NT_000285', 'UPCMLD-DP137', 'FLUMAZENIL [WHO-DD]', 'Lopac0_000506', 'SCHEMBL79030', 'Flumazenil (JAN/USP/INN)', 'MLS000759529', 'MLS001076354', 'MLS001424108', 'BIDD:GT0766', 'Flumazenil, 1mg/ml in Ethanol', 'BPBio1_001190', 'GTPL4192', 'GTPL4367', 'FLUMAZENIL [ORANGE BOOK]', 'UPCMLD-DP137:001', 'BDBM26263', 'V03AB25', 'HMS2051D17', 'HMS2089B15', 'HMS2234F06', 'HMS3261F13', 'HMS3267P09', 'HMS3374E10', 'HMS3393D17', 'HMS3412G20', 'HMS3657K11', 'HMS3676G20', 'HMS3884G11', 'Pharmakon1600-01505701', 'AMY39505', 'BCP07573', 'HY-B0009', 'Flumazenil, >99% (HPLC), solid', 'Tox21_110148', 'Tox21_500506', 'HB0915', 'NSC759193', 'PDSP1_001778', 'PDSP2_001761', 's1332', 'AKOS015888159', 'Tox21_110148_1', 'AC-6846', 'CCG-100968', 'CS-0629', 'DB01205', 'LP00506', 'NC00218', 'SDCCGSBI-0050490.P003', 'NCGC00015439-01', 'NCGC00015439-02', 'NCGC00015439-03', 'NCGC00015439-04', 'NCGC00015439-05', 'NCGC00015439-07', 'NCGC00015439-08', 'NCGC00015439-09', 'NCGC00015439-11', 'NCGC00015439-14', 'NCGC00015439-22', 'NCGC00025116-01', 'NCGC00025116-02', 'NCGC00025116-03', 'NCGC00025116-04', 'NCGC00025116-05', 'NCGC00261191-01', 'AS-13923', 'BF164469', 'SBI-0050490.P002', 'EU-0100506', 'F0958', 'FT-0630863', 'NS00010398', 'SW197598-2', 'C07825', 'D00697', 'EN300-123018', 'F 6300', 'AB00572626-12', 'AB00572626-13', 'AB00572626_14', 'AB00572626_15', 'A839484', 'Q421920', 'Q-201122', 'SR-01000075879-1', 'SR-01000075879-3', 'SR-01000075879-7', 'BRD-K98769987-001-01-3', 'BRD-K98769987-001-12-0', 'Z1546610479', 'Flumazenil, United States Pharmacopeia (USP) Reference Standard', '4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8- fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester', '8-Fluoro-5,6-dihydro-5-methyl-6-oxo -4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic  acid, ethyl ester', '8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester', '8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, ethyl ester', '8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester', 'ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0,2,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate', 'ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate', 'ethyl 8-fluoranyl-5-methyl-6-oxidanylidene-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate', 'Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a] [1,4]benzodiazepine-3-carboxylate', 'ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]-benzodiazepine-3-carboxylate', 'Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxylate', 'Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate #', 'flumazenil', 'Flumazenil', '78755-81-4']	303.10192	1.41956	both	mcedrug	pluskal_fda_drugs_5005_N13_id
IXTMWRCNAAVVAI-UHFFFAOYSA-N	IXTMWRCNAAVVAI	CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1	CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1	Dofetilide	['Dofetilide', '115256-11-6', 'Tikosyn', 'Dofetilida', 'Dofetilidum', 'UK 68798', 'Dofetilidum [INN-Latin]', 'Dofetilida [INN-Spanish]', 'UK-68798', 'UK-68,798', 'N-(4-(2-(methyl(2-(4-(methylsulfonamido)phenoxy)ethyl)amino)ethyl)phenyl)methanesulfonamide', 'UNII-R4Z9X1N2ND', 'R4Z9X1N2ND', 'beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide', 'CHEBI:4681', 'Dofetilide (Tikosyn)', 'DTXSID5046433', 'HSDB 7927', 'Methanesulfonamide, N-[4-[2-[methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]-', 'CHEMBL473', 'N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide', 'DTXCID3026433', 'Dofetilide [USAN:USP:INN:BAN]', '1-(4-Methanesulphonamidophenoxy)-2-[N-(4-methanesulphonamidophenethyl)-N-methylamino]ethane', 'N-[4-[2-[Methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide', 'Methanesulfonamide, N-(4-(2-(methyl(2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)-', 'NCGC00164549-01', 'UK 68789', 'Dofetilidum (INN-Latin)', 'Dofetilida (INN-Spanish)', 'DOFETILIDE (MART.)', 'DOFETILIDE [MART.]', '1-MSPMPE', 'DOFETILIDE (USP-RS)', 'DOFETILIDE [USP-RS]', 'DOFETILIDE (USP MONOGRAPH)', 'DOFETILIDE [USP MONOGRAPH]', 'Xelide', 'Dofetilide (USAN:USP:INN:BAN)', 'C19H27N3O5S2', 'N-(4-{2-[methyl(2-{4-[(methylsulfonyl)amino]phenoxy}ethyl)amino]ethyl}phenyl)methanesulfonamide', 'SMR000466333', 'Tikosyn (TN)', 'CAS-115256-11-6', 'UK 68,798', '1-(4-methanesulphonamidophenoxy)-2-(n-(4-methanesulphonamidophenethyl)-n-methylamino)ethane', 'N-(4-(2-(methyl(2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)methanesulfonamide', 'Dofetilide- Bio-X', 'DOFETILDE', '1-(4-methanesulfonamidophenoxy)-2-(N-(4-methanesulfonamidophenethyl)-N-methylamine)ethane', 'UK68798', 'Dofetilide (>90%)', 'DOFETILIDE [MI]', 'DOFETILIDE [INN]', 'DOFETILIDE [JAN]', 'DOFETILIDE [USAN]', 'DOFETILIDE [VANDF]', 'DOFETILIDE [WHO-DD]', 'SCHEMBL16135', 'Dofetilide (JAN/USP/INN)', 'MLS000759442', 'MLS001424185', 'MLS006010154', 'DOFETILIDE [EMA EPAR]', 'GTPL2604', 'DOFETILIDE [ORANGE BOOK]', 'Dofetilide, >=98% (HPLC)', 'C01BD04', 'IXTMWRCNAAVVAI-UHFFFAOYSA-N', 'HMS2051N14', 'HMS2089F03', 'HMS2232H19', 'HMS3261G03', 'HMS3370B18', 'HMS3393N14', 'HMS3655A17', 'HMS3715H20', 'BCP04770', 'HY-B0232', 'Tox21_112178', 'Tox21_500351', '1-(4-Methanesulfonamidophenoxy)-2-', 'AC-385', 'BDBM50031720', 'HB1078', 'MFCD00869707', 'NSC786034', 's1658', 'AKOS005259921', 'Tox21_112178_1', 'BCP9000619', 'CCG-101037', 'DB00204', 'NC00287', 'NSC-786034', 'UK68789', 'MRF-0000317', 'N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methyl-amino]ethyl]phenyl]methanesulfonamide', 'NCGC00164549-02', 'NCGC00261036-01', 'BD164377', 'BCP0726000009', 'FT-0631076', 'NS00068338', 'SW197667-2', 'C07751', 'D00647', 'H11953', 'AB00639976-06', 'AB00639976-08', 'AB00639976_09', 'A803396', 'EN300-19768191', 'SR-01000759368', 'J-003271', 'Q3712521', 'SR-01000759368-4', 'BRD-K86887724-001-05-6', 'Dofetilide, United States Pharmacopeia (USP) Reference Standard', '.BETA.-((P-METHANESULFONAMIDOPHENETHYL)METHYLAMINO)METHANESULFONO-P-PHENETIDIDE', '1-(4-Methansulphonamidophenoxy)-2-[N-(4-methanesulphonamidophenethyl)-N-methylamino]ethane', 'N-[4-[2-[2-(4-methanesulfonamidophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfonamide', '(Dofetilide) N-[4-(2-{[2-(4-Methanesulfonylamino-phenyl)-ethyl]-methylamino}-ethoxy)-phenyl]-methanesulfonamide', '1-(4-Methanesulphonamidophenoxy)-2-[N-(4-methanesulphonamidophenethyl)-N-methylamino] ethane', 'N-(4-(2-(methyl(2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)-methanesulfonamide', 'N-[4-(2-{[2-(4-methanesulfonamidophenoxy)ethyl](methyl)amino}ethyl)phenyl]methanesulfonamide', 'N-[4-(2-{[2-(4-methanesulfonamidophenyl)ethyl](methyl)amino}ethoxy)phenyl]methanesulfonamide', 'N-[4-(2-{[2-(4-methanesulfonylamino-phenoxy)-ethyl]-methyl-amino}-ethyl)-phenyl]-methanesulfonamide', 'N-[4-(2-{[2-(4-Methanesulfonylamino-phenyl)-ethyl]-methyl-amino}-ethoxy)-phenyl]-methanesulfonamide (dofetilide)', 'N-[4-(2-{[2-(4-Methanesulfonylamino-phenyl)-ethyl]-methyl-amino}-ethoxy)-phenyl]-methanesulfonamide (UK-68798)', 'N-[4-(2-{[2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-METHYL-AMINO}-ETHOXY)-PHENYL]-METHANESULFONAMIDE DOFETILIDE', 'Dofetilide', 'Dofetilide', '115256-11-6']	441.139213	0.704560000000001	both	mcedrug	pluskal_fda_drugs_5005_N13_id
FYPMFJGVHOHGLL-UHFFFAOYSA-N	FYPMFJGVHOHGLL	CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	probucol	"['probucol', '23288-49-5', 'Lorelco', 'Bisphenabid', 'Biphenabid', 'Bisbid', 'Lesterol', 'Lurselle', 'Lursell', 'DH-581', 'Panavir', 'Probucolum', 'Sinlestal', 'Probucolum [INN-Latin]', 'DH 581', 'Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole', ""4,4'-(Isopropylidenedithio)bis(2,6-di-tert-butylphenol)"", 'NSC 86225', 'CCRIS 7510', 'Serterol', 'NSC 652160', ""4,4'-(propane-2,2-diylbis(sulfanediyl))bis(2,6-di-tert-butylphenol)"", 'Acetone, bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole', 'UNII-P3CTH044XJ', '2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenol', '2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol', 'EINECS 245-560-9', 'P3CTH044XJ', 'NSC-86225', 'NSC-652160', 'BRN 2026253', 'Probucol (Standard)', 'CHEBI:8427', 'DTXSID2045440', 'CHEMBL608', ""4,4'-(propane-2,2-diyldisulfanediyl)bis(2,6-di-tert-butylphenol)"", ""Phenol, 4,4'-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)-"", 'MLS000028492', 'DTXCID0025440', 'NSC86225', ""Phenol, 4,4'-((1-methylethylidene)bis(thio))bis(2,6-bis(1,1-dimethylethyl)-"", 'MFCD00079281', 'NSC652160', 'Probucol [USAN:USP:INN:BAN:JAN]', ""4,4'-(Isopropylidenedithio)bis(2, 6-di-tert-butylphenol)"", ""4,4'-(Isopropylidenedithio)bis[2, 6-di-tert-butylphenol]"", 'NCGC00016777-01', 'SMR000058265', 'Superlipid', 'Probucolum (INN-Latin)', 'CAS-23288-49-5', 'PROBUCOL (MART.)', 'PROBUCOL [MART.]', 'PROBUCOL (USP-RS)', 'PROBUCOL [USP-RS]', 'PROBUCOL (USP IMPURITY)', 'PROBUCOL [USP IMPURITY]', ""4,4'- (Isopropylidenedithio)bis(2,6-di-tert-butylphenol)"", 'Probucol (USAN:USP:INN:BAN:JAN)', 'DH581', 'SR-01000695447', 'LORELCO (TN)', 'probucolo', 'Probucol,(S)', 'Prestwick_408', 'DE-3872', 'Spectrum_001296', 'Acetone, bis (3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole', 'PROBUCOL [USAN]', 'PROBUCOL [INN]', 'PROBUCOL [JAN]', 'PROBUCOL [MI]', 'PROBUCOL [VANDF]', 'Opera_ID_1820', 'Prestwick0_000384', 'Prestwick1_000384', 'Prestwick2_000384', 'Prestwick3_000384', 'Spectrum2_001400', 'Spectrum3_001438', 'Spectrum4_000414', 'Spectrum5_001343', 'PROBUCOL [WHO-DD]', ""Phenol, 4,4'-((1-methylethylidene)bis(thio))bis(2,6-bis(1,1-dimethylethyl))-"", 'SCHEMBL4150', 'BSPBio_000567', 'BSPBio_003176', 'KBioGR_000708', 'KBioGR_002394', 'KBioSS_001776', 'KBioSS_002399', 'Probucol, analytical standard', 'DivK1c_000599', 'SPECTRUM1501109', 'Probucol (JP17/USP/INN)', 'SPBio_001420', 'SPBio_002488', 'PROBUCOL [ORANGE BOOK]', 'BPBio1_000625', 'GTPL7277', 'HMS501N21', 'HY-B0388R', 'KBio1_000599', 'KBio2_001776', 'KBio2_002394', 'KBio2_004344', 'KBio2_004962', 'KBio2_006912', 'KBio2_007530', 'KBio3_002396', 'KBio3_002873', 'C10AX02', 'cMAP_000039', 'NINDS_000599', ""4,4'- (Isopropylidenedithio)bis(2, 6-di-tert-butylphenol)"", 'HMS1569M09', 'HMS1921D21', 'HMS2092D05', 'HMS2096M09', 'HMS2233C08', 'HMS3655P19', 'HMS3713M09', 'Pharmakon1600-01501109', 'BCP06487', 'HY-B0388', 'Tox21_110605', 'BDBM50007260', 'CCG-38986', 'NSC757837', 's2119', 'AKOS001740866', 'Tox21_110605_1', 'DB01599', 'KS-1459', 'NSC-757837', '2,6-bis(tert-butyl)-4-{1-[3,5-bis(tert-butyl)-4-hydroxyphenylthio]-isopropylth io}phenol', 'IDI1_000599', 'NCGC00016777-02', 'NCGC00016777-03', 'NCGC00016777-04', 'NCGC00016777-05', 'NCGC00016777-06', 'NCGC00016777-07', 'NCGC00016777-08', 'NCGC00094895-01', 'NCGC00094895-02', 'NCGC00094895-03', 'NCGC00094895-04', 'AC-31457', 'BP166196', 'SBI-0051640.P002', 'AB00052202', 'CS-0694884', 'NS00003652', 'P2002', 'SW196648-3', 'C07373', 'D00476', 'EN300-122630', 'F20384', 'AB00052202_14', 'AB00052202_15', 'A918612', 'Acetone,5-di-tert-butyl-4-hydroxyphenyl) mercaptole', 'SR-01000695447-2', 'SR-01000695447-3', 'W-107409', 'BRD-K72029282-001-04-8', 'BRD-K72029282-001-15-4', 'Q10354103', 'Acetone bis(3,5-di-t-butyl-4-hydroxyphenyl) mercaptole', 'Z1544404498', 'Bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole acetone', 'Probucol, United States Pharmacopeia (USP) Reference Standard', ""Phenol,4'-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)-"", '2,6-di-tert-butyl-4-(2-(3,5-di-tert-butyl-4-hydroxyphenylthio)propan-2-ylthio)phenol', ""4,4'-(Propan-2,2-diylbis(sulfandiyl))bis(2,6-bis(1,1-dimethylethyl)phenol)"", ""4,4'-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)phenol]"", '2,6-di(tert-butyl)-4-{1-[3,5-di(tert-butyl)-4-hydroxyphenylsulfanyl]-1-methylethylsulfanyl}phenol', '2,6-di(tert-butyl)-4-{1-[3,5-di(tert-butyl)-4-hydroxyphenylsulfanyl]-1-methylethylsulfanyl}phenol(probucol)', '2,6-Di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-phenylsulfanyl)-1-methyl-ethylsulfanyl]-phenol', '2,6-Ditert-butyl-4-((1-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]-1-methylethyl)sulfanyl)phenol #', '2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxy-phenyl)sulfanyl-1-methyl-ethyl]sulfanyl-phenol', 'probucol', 'Probucol', '23288-49-5']"	516.309573	8.548620000000007	missing	mcedrug	pluskal_fda_drugs_5005_N13_id
COXVTLYNGOIATD-UHFFFAOYSA-N	COXVTLYNGOIATD	Cc1c(N=Nc2c(O)c3c(cc2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3N)ccc(-c2cc(C)c(N=Nc3c(O)c4c(cc3)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4N)cc2)c1	Cc1c(N=Nc2c(O)c3c(cc2)c(S(=O)(=O)O)cc(S(=O)(=O)O)c3N)ccc(-c2cc(C)c(N=Nc3c(O)c4c(cc3)c(S(=O)(=O)O)cc(S(=O)(=O)O)c4N)cc2)c1	Evans blue free acid	"['Evans blue free acid', 'Azovan Blue', '6968-33-8', 'D56DN867MV', 'NSC-65849', 'UNII-D56DN867MV', 'Evans Blue (Tetrasodium salt)', 'NSC65849', 'Diazobleu', 'Evablin', 'NSC 65849', 'C.I. Direct Blue 53 (Tetrasodium salt)', 'Diamine Sky Blue FF', 'C.I. DIRECT BLUE 53', 'NSC8680', ""1,3-Naphthalenedisulfonic acid, 6,6'-((3,3'-dimethyl(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(4-amino-5-hydroxy-"", '4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid', 'NSC 8680', 'NCGC00181162-01', 'T1824', 'T 1824', 'T-1824', 'Evans blue acid', ""1,3-Naphthalenedisulfonic acid, 6,6'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-amino-5-hydroxy-"", 'Evans blue free acid form', 'CHEMBL1015', 'C.I. Direct Blue 53 parent', 'CHEMBL1607905', 'DTXSID1048253', 'SCHEMBL14533441', 'SCHEMBL16572423', 'CHEBI:87634', 'C.I. Direct Blue 53 (free acid)', 'NCI60_020578', 'NCI60_041924', 'PD013750', 'Q27159790', ""1, 6,6'-[(3,3'-dimethyl [1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-amino-5-hydroxy-"", ""1,3-NAPHTHALENEDISULFONIC ACID, 6,6'-((3,3'-DIMETHYL(1,1'-BIPHENYL)-4,4'-DIYL)BIS(2,1-DIAZENEDIYL))BIS(4-AMINO-5-HYDROXY-"", ""1,3-NAPHTHALENEDISULFONIC ACID, 6,6'-((3,3'-DIMETHYL(1,1'-BIPHENYL)-4,4'-DIYL)DIAZO)BIS(4-AMINO-5-HYDROXY-"", '4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid', '4-amino-6-[4-[4-[(8-amino-1-hydroxy-5,7-disulfo-2-naphthyl)azo]-3-methyl-phenyl]-2-methyl-phenyl]azo-5-hydroxy-naphthalene-1,3-disulfonic acid', ""6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)"", 'IZ8', 'evans blue', '314-13-6', 'Direct Blue 53', ""Evan's Blue"", 'C.I. 23860', 'Dye Evans Blue', 'MFCD00004021', 'Geigy-blau 536', 'C.I. direct blue 53 tetrasodium salt', 'Diazol Pure Blue BF', 'Geigy Blue 536, med', 'DTXSID9022815', 'Direct blue 53 tetrasodium salt', '45PG892GO1', 'NSC-8680', ""1,3-Naphthalenedisulfonic acid, 6,6'-((3,3'-dimethyl(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(4-amino-5-hydroxy)-, tetrasodium salt"", 'Evansblue', 'AZOVAN SODIUM', ""4,4'-Bis(1-amino-8-hydroxy-2,4-disulfo-7-naphthylazo)-3,3'-bitolyl, tetrasodium salt"", ""4,4'-Bis(1-amino-8-hydroxy-2,4-disulpho-7-naphthylazo)-3,3'-bitolyl, tetrasodium salt"", ""4,4'-Bis(7-(1-amino-8-hydroxy-2,4-disulfo)naphthylazo)-3,3'-bitolyl, tetrasodium salt"", ""4,4'-Bis(7-(1-amino-8-hydroxy-2,4-disulpho)naphthylazo)-3,3'-bitolyl, tetrasodium salt"", 'C.I. Direct Blue 53, tetrasodium salt', 'DTXCID102815', 'CAS-314-13-6', ""Sodium 6,6'-((3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl))bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)"", 'Modr Evansova [Czech]', 'Blekit evansa [Polish]', 'Evans blue, sodium salt', 'NCGC00024822-02', 'Modr Prima 53 [Czech]', 'CCRIS 167', 'Blekit evansa', 'Modr Evansova', 'C34H24N6Na4O14S4', ""tetrasodium 6,6'-[(3,3'-dimethylbiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)"", 'EINECS 206-242-5', 'Modr Prima 53', 'Evans blue [USP]', 'CI Direct Blue 53', 'EVANS BLUE [IARC]', ""EVAN'S BLUE [MI]"", 'EVANS BLUE [VANDF]', 'AZOVAN BLUE [MART.]', 'EVANS BLUE [WHO-DD]', 'Evans blue (Technical Grade)', 'UNII-45PG892GO1', 'DYE EVANS BLUE [VANDF]', 'CHEMBL1200712', 'CHEBI:82467', 'EVANS BLUE [ORANGE BOOK]', 'Evans Blue (C.I. 23860)', 'HMS3264P03', 'AMY22387', 'Tox21_110929', 'Tox21_113237', 'HB0280', 's4716', 'Direct Blue 53; C.I. 23860', 'AKOS005287327', 'AKOS015903001', 'CCG-213687', 'GS-6076', ""1,3-Naphthalenedisulfonic acid, 6,6'-((3,3'-dimethyl(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(4-amino-5-hydroxy-, tetrasodium salt"", ""1,3-Naphthalenedisulfonic acid, 6,6'-((3,3'-dimethyl-4,4'-biphenylylene)bis(azo))bis(4-amino-5-hydroxy-, tetrasodium salt"", ""Tetrasodium 6,6'-(3,3'-dimethyl-(1,1'-biphenyl)-4,4'diyl)bis(azo)bis(4-amino-5-hydroxy-1,3-naphthalenedisulphonate)"", ""tetrasodium 6,6'-[(3,3'-dimethyl-4,4'-biphenyldiyl)bis(2,1-diazenediyl)]bis(4-amino-5-hydroxy-1,3-naphthalenedisulfonate)"", 'E0197', 'C19422', 'H10520', 'A875909', ""1,3-Naphthalenedisulfonic acid, 6,6'-((3,3'-dimethyl(1,1'-biphenyl)-4,4'-diyl)bis(2,1-diazenediyl))bis(4-amino-5-hydroxy-, sodium salt (1:4)"", ""6,6-[(3,3'-Dimethyl[1,1'-biphenyl]-4, 4'-diyl)bis(azo)bis[4-amino-5-hydroxy-1,3-naphthalenedisulphonic acid] tetrasodium salt"", ""6,6-[(3,3'-Dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)bis[4-amino- 5-hydroxy-1,3-naphthalenedisulphonic acid] tetrasodium salt"", ""sodium 6,6'-(1E,1'E)-(3,3'-dimethylbiphenyl-4,4'-diyl)bis(diazene-2,1-diyl)bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)"", ""tetrasodium 4-amino-6-[(1E)-2-{4'-[(1E)-2-(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-5-hydroxynaphthalene-1,3-disulfonate"", ""tetrasodium 4-amino-6-[(E)-2-{4'-[(E)-2-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-5-hydroxynaphthalene-1,3-disulfonate"", ""tetrasodium 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)"", 'Evans blue free acid', 'Evans Blue', '314-13-6']"	872.054634	1.683240000000001	missing	mcedrug	pluskal_fda_drugs_5005_N13_id
GDFGTRDCCWFXTG-ZIFCJYIRSA-N	GDFGTRDCCWFXTG	CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(cccc3O)CC21	CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21	Quinagolide	"['Quinagolide', '87056-78-8', 'Norprolac', '(3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline', 'CV 205-502', ""rel-N,N-Diethyl-N'-[(3R,4aR,10aS)-1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo[g]quinolin-3-yl]sulfamide"", 'Norprolac;SDZ 205-502;CV 205-502', 'Quinagolide (INN/BAN)', 'SCHEMBL143485', 'CHEMBL290962', 'CHEBI:135627', ""(+-)-N,N-Diethyl-N'-((3R*,4aR*,10aS*)-1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo(g)quinolin-3-yl)sulfamide"", 'BDBM50225362', 'DB09097', 'NCGC00522534-01', 'NS00069177', 'D07217', 'EN300-18435304', 'Q4860568', '(3S,4aS,10aR)-3-[(diethylsulfamoyl)amino]-1-propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol', '140630-80-4', 'Quinagolide hydrochloride', '94424-50-7', 'Quinagolide (hydrochloride)', 'CV205-502 hydrochloride', '94424-50-7 (HCl)', '( 3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline hydrochloride', 'Quinagolidehydrochloride', 'Norprolac (TN)', 'SCHEMBL677709', 'Quinagolide hydrochloride (BAN)', 'DTXSID20241478', 'HY-13736A', 'AKOS040736005', 'CS-5136', 'SDZ-205502', 'MS-27702', 'CV-205502', 'D08457', 'F85304', 'A844947', '(3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline hydrochloride;Quinagolide hydrochloride', '(3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride', 'Quinagolide', 'Quinagolide (hydrochloride)', '94424-50-7']"	395.224263	1.5642699999999996	positive	mcedrug	pluskal_fda_drugs_5005_N14_id
IECPWNUMDGFDKC-MZJAQBGESA-N	IECPWNUMDGFDKC	CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	fusidic acid	['fusidic acid', 'Fusidine', '6990-06-3', 'Ramycin', 'Fusidate', 'Fucithalmic', 'Fucidic acid', 'Fucidin acid', 'Flucidin', 'Fucidate', 'Taksta', 'Acide fusidique', 'Acido fusidico', 'Fusidinic Acid', 'Acidum fusidicum', 'Sodium fusidate', 'Anhydrous Fusidic Acid', 'CEM-102', 'SQ 16,603', 'NSC-56192', '(-)-Fusidic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid', 'SQ 16603', 'CHEBI:29013', '59XE10C19C', 'SQ-16603', 'UNII-59XE10C19C', 'MLS001332649', 'CEM102', 'DTXSID0023086', 'EINECS 230-256-0', 'MFCD00865135', 'NSC 56192', 'SMR000857101', '(2E)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid', '(Z)-2-((3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid', '29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-', 'Acide fusidique (INN-French)', 'Acide fusidique [INN-French]', 'Acido fusidico (INN-Spanish)', 'Acido fusidico [INN-Spanish]', 'Acidum fusidicum (INN-Latin)', 'Acidum fusidicum [INN-Latin]', 'FUSIDIC ACID (EP IMPURITY)', 'FUSIDIC ACID [EP IMPURITY]', 'FUSIDIC ACID (EP MONOGRAPH)', 'FUSIDIC ACID [EP MONOGRAPH]', 'Acid, Fusidic', '(-)-16beta-acetoxy-3alpha,11alpha-dihydroxyfusida-17(20)Z,24-diene-21-oic acid', '(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid', '(2Z)-2-[(3alpha,4alpha,5alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid', '(3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid', '29-Nor-8alpha,9beta,13alpha,14beta-dammara-17(20),24-dien-21-oic acid, 3alpha,11alpha,16beta-trihydroxy-, 16-acetate, (Z)-', '3alpha,11alpha,16beta-Trihydroxy-29-nor-8alpha,9beta,13alpha,14beta-dammara-17(20),24-dien-21-oic acid 16-acetate', 'Fusidic acid (USAN/INN)', 'fusidic-acid', '1qca', '(2Z)-2-((17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene)-6-methylhept-5-enoic acid', 'FUSIDICACID', 'C.A.S. 62,602', 'Prestwick2_000390', 'FUSIDIC ACID [MI]', 'FUSIDIC ACID [INN]', 'FUSIDIC ACID [USAN]', 'SCHEMBL25646', 'MLS001332650', 'MLS002207094', 'FUSIDIC ACID [WHO-DD]', 'CHEMBL374975', 'DTXCID103086', 'Fusidic acid [USAN:INN:BAN]', 'BDBM58924', 'cid_3000226', 'GTPL10815', 'D06AX01', 'J01XC01', 'S01AA13', 'IECPWNUMDGFDKC-MZJAQBGESA-N', 'HMS2235B11', 'EX-A3797', 'HY-B1350', 'NSC56192', 'Fusidic acid for peak identification', 's3971', '16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid', 'AKOS005146257', 'CCG-269829', 'DB02703', 'DS-3261', 'LMPR0106040001', 'NCGC00485232-01', 'C.A.S. 62,602; Diethanolamine fusidate', 'CS-0013095', 'F1007', 'NS00007426', 'C06694', 'D04281', 'EN300-22411576', 'Q259930', 'Q-201141', 'Fusidic acid, European Pharmacopoeia (EP) Reference Standard', 'Fusidic acid for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2Z)-2-[(3beta,4beta,5alpha,8alpha,9beta,11beta,13alpha,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-heptenoic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid', '(3a,4a,8a,9b,11a,13a,147b,167b,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid', '(3alpha,4alpha,8alpha,9beta,11alpha,13alpha,147beta,167beta,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic Acid', '(Z)-ent-16alpha-(acetyloxy)-3beta,11beta-dihydroxy-4beta,8,14- trimethyl-18-nor-5beta,10alpha-cholesta-17(20),24-dien-21-oate', '2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid', '29-Nor-8.alpha.,13.alpha.,14.beta.-dammara-17(20),24-dien-21-oic acid, 3.alpha.,11.alpha.,16.beta.-trihydroxy-, 16-acetate, (Z)-', '29-Nordammara-17(20), 16-(acetyloxy)-3,11-dihydroxy-, (3.alpha.,4.alpha.,8.alpha.,9.beta.,11.alpha.,13.alpha.,14.beta.,16.beta.,17Z)-', '29-NORDAMMARA-17(20),24-DIEN-21-OIC ACID, 16-(ACETYLOXY)-3,11-DIHYDROXY-, (3.ALPHA.,4.ALPHA.,8.ALPHA.,9.BETA.,11.ALPHA.,13.ALPHA.,14.BETA.,16.BETA.,17Z)', '29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, (3a,4a,8a,9b,11a,13a,14b,16b,17Z)-', '29-NORDAMMARA-17(20),24-DIEN-21-OIC ACID, 16-(ACETYLOXY)-3,11-DIHYDROXY-, (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)', '3.alpha.,16.beta.-Trihydroxy-29-nor-8.alpha.,9.beta.,13.alpha.,14.beta.-dammara-17(20),24-dien-21-oic acid 16-acetate', 'ent-(17Z)-16alpha-(Acetyloxy)-3beta,11beta-dihydroxy-4beta,8,14-trimethyl-18-nor-5beta,10alpha-cholesta-17(20),24-dien-21-oic acid hemihydrate', 'fusidic acid', 'Fusidic acid', '6990-06-3']	516.345089	5.6661000000000055	negative	mcedrug	pluskal_fda_drugs_5005_N14_id
WVYADZUPLLSGPU-UHFFFAOYSA-N	WVYADZUPLLSGPU	O=C(Oc1ccccc1C(=O)O)c1ccccc1O	O=C(Oc1ccccc1C(=O)O)c1ccccc1O	Salsalate	['Salsalate', '552-94-3', 'sasapyrine', 'Salicylsalicylic acid', 'Disalicylic acid', 'Disalcid', '2-Carboxyphenyl salicylate', 'Sasapyrinum', 'Sasapirin', 'Sasapyrin', 'Diacesal', 'Diplosal', 'Disalyl', 'Nobacid', 'Salical', 'Salicyloylsalicylic acid', 'Saloxium', 'Salysal', 'Salina', 'o-Salicylsalicylic acid', 'Sal Ester Sal', 'Disalicylsaeure', 'Salicylic acid, bimolecular ester', 'NSC-49171', 'Salicylic acid, salicylate', 'Salsalatum', 'Salsalato', '2-(2-hydroxybenzoyl)oxybenzoic acid', 'Benzoic acid, 2-hydroxy-, 2-carboxyphenyl ester', 'O-Salicylcylsalicylsaeure', 'Salflex', 'Salsalatum [INN-Latin]', '2-((2-Hydroxybenzoyl)oxy)benzoic acid', 'Salicyloxysalicylic acid', 'Salsalato [INN-Spanish]', 'Disalicyclic acid', 'EINECS 209-027-4', 'UNII-V9MO595C9I', 'NSC 49171', 'Sasapyrine (JAN)', 'BRN 2590908', 'CHEBI:9014', 'V9MO595C9I', 'Salsalate (Standard)', 'Salicylic acid bimolecular ester', 'DTXSID1023572', '2-Hydroxybenzoic acid 2-carboxyphenyl ester', 'NSC49171', 'MFCD00020252', 'Salicylsalicylic acid;Disalicylic acid', 'DTXCID203572', 'Salsalate [USAN:USP:INN:BAN]', 'NCGC00096014-01', 'Salsalatum (INN-Latin)', 'SASAPYRINE [JAN]', 'Salsalato (INN-Spanish)', 'SALSALATE (MART.)', 'SALSALATE [MART.]', 'SALSALATE (USP-RS)', 'SALSALATE [USP-RS]', 'SALSALATE (USP IMPURITY)', 'SALSALATE [USP IMPURITY]', 'SALSALATE (USP MONOGRAPH)', 'SALSALATE [USP MONOGRAPH]', 'Salsalate (USAN:USP:INN:BAN)', '2-[(2-Hydroxybenzoyl)oxy]benzoic Acid (Salicylsalicylic Acid)', 'Mono-gesic', 'O-Salicyloylsalicylic Acid', '2-[(2-Hydroxybenzoyl)oxy]benzoic acid', 'Disalcid (TN)', 'CAS-552-94-3', 'Salsalate (USP/INN)', 'ACETYLSALICYLIC ACID IMPURITY E (EP IMPURITY)', 'ACETYLSALICYLIC ACID IMPURITY E [EP IMPURITY]', '2-Salicyloyloxybenzoic Acid', 'Disalgesic', 'Disalicylsaure', 'SalsalateRx', 'Sasapyrine?', 'Aspirin Impurity E', '2-(2-hydroxybenzoyloxy)benzoic acid', 'carboxyphenyl salicylate', 'O-Salicylcylsalicylsaure', 'Spectrum_001998', '2-Salicylsalicylic acid', 'SALSALATE [INN]', 'SALSALATE [MI]', 'SALSALATE [USAN]', 'Spectrum2_000693', 'Spectrum3_000173', 'Spectrum4_000940', 'Spectrum5_000670', 'SALSALATE [VANDF]', 'SALSALATE [WHO-DD]', '2-{[(2-hydroxyphenyl)carbonyl]oxy}benzoic acid', '2-salicyloyloxy-benzoic acid', 'SCHEMBL15562', 'BSPBio_001665', 'KBioGR_001500', 'KBioSS_002572', 'SPECTRUM200331', 'SPBio_000845', 'CHEMBL154111', 'Salsalate, >=98% (HPLC)', 'BDBM85244', 'HY-B1245R', 'KBio2_002563', 'KBio2_005131', 'KBio2_007699', 'KBio3_001165', 'N02BA06', 'HMS2091A05', 'HMS3652P07', 'HMS3885J09', 'Pharmakon1600-00200331', 'HY-B1245', 'NSC_5161', 'Benzoic acid, 2-carboxyphenyl ester', 'Tox21_111548', 'CCG-39652', 'NSC755823', 's4188', 'Salicylic Acid 2-Carboxyphenyl Ester', 'AKOS003368478', 'Tox21_111548_1', '2-Carboxyphenyl salicylate, AldrichCPR', 'CS-4891', 'DB01399', 'NSC-755823', 'NCGC00096014-02', 'NCGC00096014-03', 'AC-18298', 'AS-12645', 'CAS_552-94-3', '2-[(2-Hydroxybenzoyl)oxy]benzoic acid #', 'SBI-0206687.P002', 'CS-0694787', 'FT-0632376', 'NS00009927', 'SW219189-1', '2-[(2-hydroxyphenyl)carbonyloxy]benzoic acid', 'C75590', 'D00428', 'AB01563259_01', 'AB01563259_02', 'A830578', 'SR-05000001536', 'CARBASALATE CALCIUM IMPURITY D [EP IMPURITY]', 'Q-100630', 'Q1320691', 'SR-05000001536-1', 'DL-LYSINE ACETYLSALICYLATE IMPURITY M [EP IMPURITY]', 'Salsalate, United States Pharmacopeia (USP) Reference Standard', 'Salsalate (Aspirin Impurity E), Pharmaceutical Secondary Standard; Certified Reference Material', 'Salsalate', 'Salsalate', '552-94-3']	258.052823	1.2753599999999998	missing	mcedrug	pluskal_fda_drugs_5005_N14_id
BVAZQCUMNICBAQ-PZHYSIFUSA-N	BVAZQCUMNICBAQ	COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc3c(cc2)-c2cc4c(ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)c4)n2C(c2ccccc2)O3)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c(cc2)-c2cc4c(ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c4)n2[C@H](c2ccccc2)O3)[nH]1)C(C)C	Elbasvir	"['Elbasvir', '1370468-36-2', 'MK-8742', 'MK 8742', '632L571YDK', 'MK8742', ""Carbamic acid, N,N'-[[(6S)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diyl]bis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester"", 'Methyl ((1S)-1-(((2S)-2-(4-((6S)-10-(2-((2S)-1-((2S)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)pyrrolidin-2-yl)-1H-imidazol-4-yl)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazin-3-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)carbonyl)-2-methylpropyl)carbamate', ""Carbamic acid, N,N'-(((6S)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester"", ""Dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-((S)-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate"", 'Elbasvir [USAN]', 'Elbasvir [USAN:INN]', 'UNII-632L571YDK', 'MK8742; Elbasvir', 'ELBASVIR [INN]', 'ELBASVIR [JAN]', 'ELBASVIR [MI]', 'Elbasvir(MK-8742)', 'ELBASVIR [WHO-DD]', 'ELBASVIR [ORANGE BOOK]', 'CHEMBL3039514', 'SCHEMBL17429773', 'CHEBI:132967', 'C49H55N9O7', 'EX-A2889', 'BDBM50531952', 's5652', 'ELBASVIR COMPONENT OF ZEPATIER', 'ZEPATIER COMPONENT OF ELBASVIR', 'AKOS030526458', 'CCG-270552', 'CS-5332', 'DB11574', 'NCGC00510317-02', 'HY-15789', 'NS00073466', 'EN300-27736678', 'Q19904043', ""Dimethyl N,N'-(((6S)-6-phenylindolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1H-imidazole-5,2-diyl-(2S)-pyrrolidine-2,1-diyl((2S)-3-methyl-1-oxobutane-1,2-diyl)))dicarbamate"", ""Dimethyl((2S,2'S)-((2S,2'S)-2,2'-(5,5'-((S)-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate"", 'METHYL ((S)-1-((S)-2-(4-((S)-10-(2-((S)-1-((METHOXYCARBONYL)-L-VALYL)PYRROLIDIN-2-YL)-1H-IMIDAZOL-5-YL)-6-PHENYL-6H-BENZO[5,6][1,3]OXAZINO[3,4-A]INDOL-3-YL)-1H-IMIDAZOL-2-YL)PYRROLIDIN-1-YL)-3-METHYL-1-OXOBUTAN-2-YL)CARBAMATE', 'methyl {(2S)-1-[(2S)-2-{4-[(6S)-3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate', 'methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(2S)-2-{5-[(9S)-14-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-5-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Elbasvir', 'Elbasvir', '1370468-36-2']"	881.422445	5.920980000000005	both	mcedrug	pluskal_fda_drugs_5005_N14_id
LSLYOANBFKQKPT-UHFFFAOYSA-N	LSLYOANBFKQKPT	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1	fenoterol	"['fenoterol', 'Phenoterol', '13392-18-2', 'Fenoterolum', 'Berotec', 'Fenoterolum [INN-Latin]', 'Partusisten', 'TH 1165', '5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol', 'TH 1165A', '1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-((4-hydroxyphenyl)isopropylamino)ethane', '5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol', 'Th-1165;Phenoterol', '3,5-Dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)benzyl alcohol', ""1-(p-Hydroxyphenyl)-2-((beta-hydroxy-beta-(3',5'-dihydroxyphenyl))ethyl)aminopropane"", 'Th-1165a', 'CHEMBL32800', 'CHEBI:149226', '5-{1-Hydroxy-2-[2-(4-hydroxy-phenyl)-1-methyl-ethylamino]-ethyl}-benzene-1,3-diol', 'fenoterol HBr', 'TH 1165A [AS HYDROBROMIDE SALT]', 'Dosberotec', '1,3-Benzenediol, 5-(1-hydroxy-2-((2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-', 'Airum', 'CHEMBL537445', '391234-95-0', '1,3-Benzenediol,5-[(1S)-1-hydroxy-2-[[(1R)-2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-', 'NSC-757811', 'Fenoterol (USAN/INN)', 'BRN 2157041', 'Fenoterol [USAN:INN:BAN]', '5-(1-hydroxy-2-(1-(4-hydroxyphenyl)propan-2-ylamino)ethyl)benzene-1,3-diol', 'Berotec (Salt/Mix)', 'Spectrum_001246', 'Partusisten (Salt/Mix)', 'Prestwick0_000282', 'Prestwick1_000282', 'Prestwick2_000282', 'Prestwick3_000282', 'Spectrum2_001388', 'Spectrum3_000915', 'Spectrum4_001014', 'Spectrum5_001572', 'SCHEMBL5009', 'Lopac0_000544', 'BSPBio_000184', 'GTPL557', 'KBioGR_001507', 'KBioSS_001726', 'DivK1c_000405', 'SPBio_001376', 'SPBio_002403', 'BPBio1_000204', 'TH 1165A FREE BASE', 'TH-1165A FREE BASE', 'DTXSID4023046', 'KBio1_000405', 'KBio2_001726', 'KBio2_004294', 'KBio2_006862', 'KBio3_001890', '3,5-Dihydroxy-.alpha.-(((p-hydroxy-.alpha.-methylphenethyl)amino)methyl)benzyl alcohol', 'NINDS_000405', 'HMS3886D03', 'BCP29485', 'HY-B0976', 'BDBM50131281', 'BDBM50221768', 's5769', 'AKOS015964608', 'CCG-204634', 'CS-4466', 'DB01288', 'NSC 757811', 'SDCCGSBI-0050527.P004', '5-(1-hydroxy-2-{[2-(4-hydroxyphenyl)-1-methylethyl]amino}ethyl)benzene-1,3-diol', '5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-1,3-benzenediol', 'Benzyl alcohol, 3,5-dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)-', 'IDI1_000405', 'NCGC00015430-02', 'NCGC00015430-03', 'NCGC00015430-11', 'NCGC00162181-01', 'AC-13630', 'SBI-0050527.P003', 'AB00053590', 'NS00002340', 'D04157', 'AB00053590_10', 'EN300-18530961', 'L000255', 'Q420188', 'BRD-A97104540-004-04-4', 'BRD-A97104540-004-08-5', 'Th-1165;Th 1165;Th1165; Phenoterol;Partusisten', ""1-(p-Hydroxyphenyl)-2-((.beta.-hydroxy-.beta.-(3',5'-dihydroxyphenyl))ethyl)aminopropane"", 'Benzyl alcohol, 3,5-dihydroxy-.alpha.-(((p-hydroxy-.alpha.-methylphenethyl)amino)methyl)-', 'rac-(2S)-N-[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-1-(4-hydroxyphenyl)propan-2-amonium bromide', 'Fenoterol hydrobromide', '1944-12-3', 'Fenoterol (hydrobromide)', 'Fenoterol-d6 Hydrobromide', 'Phenoterol hydrobromide', 'Fenoterol bromide', 'DTXSID5045419', 'CHEBI:31601', '(R*,S*)-(+/-)-FenoterolHydrobromide', ""2-(3,5-Dihydroxyphenyl)-2-hydroxy-2'-(4-hydroxyphenyl)-1'-methyldiethylamine hydrobromide"", 'Fenoterol bromide;Th-1165a;Phenoterol hydrobromide', 'DTXCID3025419', '1,3-Benzenediol,5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-,hydrobromide', 'CAS-1944-12-3', 'SR-01000075873', 'Fenoterol hydrobromide (JAN)', 'Fenoterol hydrobromide [JAN]', 'Prestwick_667', 'Berotec (TN)', 'NCGC00016721-01', 'MLS001056741', 'SCHEMBL121549', 'SPECTRUM1501007', 'HY-B0976A', 'REGID_for_CID_5702161', 'SGZRQMALQBXAIQ-UHFFFAOYSA-N', 'HMS1568J06', 'HMS1921B11', 'Pharmakon1600-01501007', 'BCP28959', 'EINECS 217-742-8', 'Tox21_110581', 'Tox21_500544', 'CCG-38987', 'MFCD00079288', 'NSC757811', 's5768', 'AKOS015909691', 'Tox21_110581_1', 'CS-5285', 'KS-5090', 'LP00544', 'NCGC00015430-06', 'NCGC00093932-01', 'NCGC00093932-02', 'NCGC00093932-03', 'NCGC00093932-04', 'NCGC00261229-01', 'SMR000326705', 'EU-0100544', 'FT-0668501', 'FT-0668502', 'NS00076335', 'VU0243157-4', 'D01428', 'F 1016', 'F85328', 'J-012593', 'SR-01000075873-1', 'SR-01000075873-6', 'Q27114503', 'Fenoterol hydrobromide, British Pharmacopoeia (BP) Reference Standard', 'Fenoterol hydrobromide, European Pharmacopoeia (EP) Reference Standard', '1,3-Benzenediol, 5-(1-hydroxy-2-((2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-, HBr', '1-(3,5-Dihydroxy-phenyl)-2-((1-(4-hydroxybenzyl)ethyl)amino)-ethanol hydrobromide', '5-(1-hydroxy-2-(1-(4-hydroxyphenyl)propan-2-ylamino)ethyl)benzene-1,3-diol hydrobromide', '5-(1-Hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol (HBr)', '5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide', 'Fenoterol for peak identification, European Pharmacopoeia (EP) Reference Standard', '5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]benzene-1,3-diol hydrobromide', 'Benzyl alcohol, 3,5-dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)-, hydrobromide', 'fenoterol', 'Fenoterol (hydrobromide)', '1944-12-3']"	303.147058	0.5609499999999998	both	mcedrug	pluskal_fda_drugs_5005_N14_id
HSMNQINEKMPTIC-UHFFFAOYSA-N	HSMNQINEKMPTIC	Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)O)cc1	4-Aminohippuric acid	['4-Aminohippuric acid', 'aminohippuric acid', '61-78-9', 'P-AMINOHIPPURIC ACID', 'N-(4-Aminobenzoyl)glycine', 'para-Aminohippuric acid', 'Glycine, N-(4-aminobenzoyl)-', 'Paha', 'Nefrotest', '2-(4-aminobenzamido)acetic acid', 'N-(p-Aminobenzoyl)glycine', 'Aminohippurate', 'para-Aminohippurate', 'PAH (amino acid)', 'Aminohippurate sodium', 'p-Aminohippurate', '4-Amino hippuric acid', 'N-(para-aminobenzoyl)glycine', 'Hippuric acid, p-amino-', 'N-(p-Aminobenzoyl)aminoacetic acid', '2-[(4-aminobenzoyl)amino]acetic acid', 'PAH', 'paraaminohippuric acid', '4-Aminohippurate', 'MFCD00007890', 'NSC 13064', '2-[(4-aminophenyl)formamido]acetic acid', 'Aminohippuric acid, p-', 'NSC-13064', 'Aminohippuric acid [USP]', 'Y79XT83BJ9', 'DTXSID7022590', 'CHEBI:104011', 'CAS-61-78-9', 'NCGC00016279-01', 'Aminohippuric acid (USP)', '94-16-6', 'DTXCID902590', 'N-(p-Aminobenzoyl)aminoacetate', 'HSDB 2139', 'SR-05000002048', 'EINECS 200-518-9', 'UNII-Y79XT83BJ9', 'AI3-52275', '4-Aminohippuricacid', 'N-[(4-aminophenyl)carbonyl]glycine', '4-aminohippuric-acid', 'Spectrum_001310', '(p-Aminobenzoyl)glycine', '(4-aminobenzoyl)glycine', 'Prestwick0_000895', 'Prestwick1_000895', 'Prestwick2_000895', 'Prestwick3_000895', 'Spectrum2_001515', 'Spectrum3_000952', 'Spectrum4_001065', 'Spectrum5_001100', 'CHEMBL463', 'Oprea1_490712', 'BSPBio_000710', 'KBioGR_001390', 'KBioSS_001790', 'MLS002154055', 'DivK1c_000694', 'SCHEMBL196513', 'SPECTRUM1503069', 'SPBio_001589', 'SPBio_002919', 'N-(4-Aminobenzoyl-d4)glycine', 'BPBio1_000782', 'GTPL4810', 'p-Aminohippuric acid, >=99%', 'HMS502C16', 'KBio1_000694', 'KBio2_001790', 'KBio2_004358', 'KBio2_006926', 'KBio3_002044', 'AMINOHIPPURIC ACID [HSDB]', 'NSC7550', 'HSMNQINEKMPTIC-UHFFFAOYSA-N', 'NINDS_000694', 'P-AMINOHIPPURIC ACID [MI]', 'HMS1570D12', 'HMS1922C07', 'HMS2092H18', 'HMS2097D12', 'HMS2233A21', 'HMS3373E19', 'HMS3651L04', 'HMS3714D12', 'Pharmakon1600-01503069', 'AMINOHIPPURIC ACID [MART.]', 'AMINOHIPPURIC ACID [USP-RS]', 'AMINOHIPPURIC ACID [WHO-DD]', 'BCP04299', 'HY-B1306', 'NSC-7550', 'NSC13064', '4-AMINOHIPPURIC ACID BIOTECH', 'Tox21_110345', 'CCG-39181', 'NSC758232', 's2883', '[(4-Aminobenzoyl)amino]acetic acid #', 'AKOS000120722', 'Tox21_110345_1', 'CS-4816', 'DB00345', 'NSC-758232', 'IDI1_000694', 'p-Aminohippuric acid, >=98.0% (T)', 'NCGC00016279-02', 'NCGC00016279-03', 'NCGC00016279-05', 'NCGC00094993-01', 'NCGC00094993-02', 'AC-29237', 'AMINOHIPPURIC ACID [USP MONOGRAPH]', 'SMR001233372', 'SY048511', 'SBI-0051760.P002', 'A0313', 'AB00052309', 'FT-0617576', 'FT-0622289', 'NS00014737', 'SW197249-3', 'EN300-20920', '7E-944', 'D06890', 'D88242', 'AB00052309_08', 'A833420', 'A936052', 'Q291271', 'SR-05000002048-1', 'SR-05000002048-3', 'W-203306', 'Z104484866', 'Aminohippuric acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13', 'ZWD', '4-Aminohippuric acid', '4-Aminohippuric acid', '61-78-9']	194.069142	-0.3521199999999997	both	mcedrug	pluskal_fda_drugs_5005_N14_id
FPOHNWQLNRZRFC-ZHACJKMWSA-N	FPOHNWQLNRZRFC	Cc1c(CCNCc2ccc(C=CC(=O)NO)cc2)c2ccccc2[nH]1	Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1	Panobinostat	['Panobinostat', '404950-80-7', 'LBH589', 'LBH-589', 'Farydak', 'Faridak', 'Panobinostat (LBH589)', 'LBH 589', '(E)-N-Hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide', 'NVP-LBH-589', 'UNII-9647FM7Y3Z', 'LBH-589B', 'CHEBI:85990', '9647FM7Y3Z', 'Panobinostat(LBH589)', '(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide', 'DTXSID40193506', '404950-80-7 (free base)', '(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide', 'NVP-LBH589', 'Farydak (TN)', '(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]acrylamide', 'PANOBINOSTAT (MART.)', 'PANOBINOSTAT [MART.]', '2-Propenamide, N-hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino) methyl)phenyl)-, (2E)-', '2-Propenamide, N-hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)-, (2E)-', '2-Propenamide, N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-', 'Panobinostat [INN]', 'Panobinostat [USAN:INN]', 'Panobinostatum', '(E)-N-HYDROXY-3-(4-{[2-(2-METHYL-1H-INDOL-3-YL)-ETHYLAMINO]-METHYL}-PHENYL)-ACRYLAMIDE', '(2E)-N-hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide', '(E)-N-hydroxy-3-(4-((2-(2-methyl-1H-indol-3-yl)ethylamino)methyl)phenyl)acrylamide', '(2E)-N-HYDROXY-3-(4-(((2-(2-METHYL-1H-INDOL-3-YL)ETHYL)AMINO)METHYL)PHENYL)PROP-2-ENAMIDE', 'PANOBINOSTAT [MI]', 'Panobinostat(LBH-589)', 'Panobinostat (USAN/INN)', 'PANOBINOSTAT [USAN]', 'N-Hydroxy-3-[4-[2-(2-methyl-1H-indol-3-yl)ethylaminomethyl]phenyl]-2(E)-propenamide', 'MLS006011216', 'NVP-LBH 589', 'PANOBINOSTAT [WHO-DD]', 'SCHEMBL164801', 'SCHEMBL183197', 'CHEMBL483254', 'GTPL7489', 'SCHEMBL22773814', 'BDBM29589', 'CHEBI:93774', 'DTXCID10115997', 'EX-A169', 'L01XX42', 'FPOHNWQLNRZRFC-ZHACJKMWSA-N', 'N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide', 'BCPP000187', 'BDBM198124', 'BCP01816', 'LBH58,9NVP-LBH589,Panobinostat', '(LBH-589)', 'MFCD09833242', 'NSC761190', 's1030', 'AKOS005146046', 'BCP9000844', 'CCG-208762', 'CS-0267', 'DB06603', 'EX-8456', 'NSC-761190', '(2E)-N-Hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide', '(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enehydroxamic acid', 'NCGC00263117-05', 'NCGC00263117-07', 'AC-28652', 'AM808102', 'AS-17046', 'HY-10224', 'SMR004702978', 'NS00071656', 'SW219369-1', 'A25218', 'D10319', 'EN300-7395075', 'J-523585', 'Q7131441', 'BRD-K02130563-001-07-2', 'N-hydroxy-3 -[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2E-2-propenamide', 'N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2E-2-propenamide', 'Panobinostat;(E)-N-hydroxy-3-(4-((2-(2-methyl-1H-indol-3-yl)ethylamino)methyl)phenyl)acrylamide', 'Panobinostat', 'Panobinostat', '404950-80-7']	349.179027	2.6799600000000003	both	mcedrug	pluskal_fda_drugs_5005_N14_id
STUWGJZDJHPWGZ-LBPRGKRZSA-N	STUWGJZDJHPWGZ	Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCCC2C(N)=O)n1	Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1	alpelisib	['alpelisib', '1217486-61-7', 'BYL-719', 'BYL719', 'Piqray', 'Vijoice', 'NVP-BYL719', 'BYL 719', 'UNII-08W5N2C97Q', 'Alpelisib (BYL719)', '08W5N2C97Q', '(S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide', 'Alpelisib [USAN:INN]', '1,2-Pyrrolidinedicarboxamide, N1-(4-methyl-5-(2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl)-2-thiazolyl)-, (2S)-', 'CHEMBL2396661', '1,2-PYRROLIDINEDICARBOXAMIDE, N1-[4-METHYL-5-[2-(2,2,2-TRIFLUORO-1,1-DIMETHYLETHYL)-4-PYRIDINYL]-2-THIAZOLYL]-, (2S)-', '(2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide', '(S)-Pyrrolidine-1,2-dicarboxylic acid 2-amide 1-(4-methyl-5-(2-(2,2,2-trifluoro-1,1-dimethylethyl)-pyridin-4-yl)thiazol-2-yl)amide', 'Alpelisib [INN]', '(2s)-N~1~-{4-Methyl-5-[2-(1,1,1-Trifluoro-2-Methylpropan-2-Yl)pyridin-4-Yl]-1,3-Thiazol-2-Yl}pyrrolidine-1,2-Dicarboxamide', '(S)-N1-(4-methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide.', 'alpelisibum', 'C19H22F3N5O2S', '4jps', '(2S)-1-N-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide', '(2S)-N1-(4-METHYL-5-(1-(1,1,1-TRIFLUORO-2-METHYLPROPAN-2-YL)PYRIDIN-4-YL)-1,3-THIAZOL-2-YL)PYRROLIDINE-1,2-DICARBOXAMIDE', '(2S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide', '(2S)-N1-{4-Methyl-5-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide', '(2S)-N1-{4-METHYL-5-[2-(1,1,1-TRIFLUORO-2-METHYLPROPAN-2-YL)PYRIDIN-4-YL]-1,3-THIAZOL-2-YL}PYRROLIDINE-1,2-DICARBOXAMIDE', '1LT', 'Alpelisib [USAN]', 'Piqray (TN)', '(2S)-N1-[4-Methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-2-thiazolyl]-1,2-pyrrolidinedicarboxamide', 'ALPELISIB [JAN]', 'ALPELISIB [MI]', 'ALPELISIB [WHO-DD]', 'Alpelisib (JAN/USAN/INN)', 'GTPL7955', 'SCHEMBL1911869', 'ALPELISIB [ORANGE BOOK]', 'CHEBI:93752', 'DTXSID70153355', 'EX-A405', 'L01XX65', 'STUWGJZDJHPWGZ-LBPRGKRZSA-N', 'BYL 719; BYL719', 'BDBM50436459', 'MFCD22417085', 'NSC765974', 'NSC800065', 's2814', 'AKOS022186315', 'CCG-269139', 'CS-0663', 'DB12015', 'NSC-765974', 'NSC-800065', 'NCGC00346717-03', 'NCGC00346717-06', 'NCGC00346717-12', '(2S)-N1-[4-Methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-2-thiazolyl]-1,2-pyrrolidine', 'AC-37083', 'AS-16349', 'HY-15244', 'Phosphoinositide 3-kinase Inhibitor BYL719', 'NS00072895', 'SW220128-1', 'cas:1217486-61-7;BYL-719', 'D11011', 'A855666', 'EN300-23810842', 'J-004627', 'Q27074391', '(2S)-N1-[4-Methyl-5-[2-(2,2,2-trifluoro-1,1-diMethylethyl)-4-pyridinyl]-2-thiazolyl]-1,2-pyrrolidinedicarboxaMide;Alpelisib', 'alpelisib', 'Alpelisib', '1217486-61-7']	441.144631	2.96497	negative	mcedrug	pluskal_fda_drugs_5005_N14_id
IECPWNUMDGFDKC-MZJAQBGESA-N	IECPWNUMDGFDKC	CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	fusidic acid	['fusidic acid', 'Fusidine', '6990-06-3', 'Ramycin', 'Fusidate', 'Fucithalmic', 'Fucidic acid', 'Fucidin acid', 'Flucidin', 'Fucidate', 'Taksta', 'Acide fusidique', 'Acido fusidico', 'Fusidinic Acid', 'Acidum fusidicum', 'Sodium fusidate', 'Anhydrous Fusidic Acid', 'CEM-102', 'SQ 16,603', 'NSC-56192', '(-)-Fusidic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid', 'SQ 16603', 'CHEBI:29013', '59XE10C19C', 'SQ-16603', 'UNII-59XE10C19C', 'MLS001332649', 'CEM102', 'DTXSID0023086', 'EINECS 230-256-0', 'MFCD00865135', 'NSC 56192', 'SMR000857101', '(2E)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid', '(Z)-2-((3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid', '29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-', 'Acide fusidique (INN-French)', 'Acide fusidique [INN-French]', 'Acido fusidico (INN-Spanish)', 'Acido fusidico [INN-Spanish]', 'Acidum fusidicum (INN-Latin)', 'Acidum fusidicum [INN-Latin]', 'FUSIDIC ACID (EP IMPURITY)', 'FUSIDIC ACID [EP IMPURITY]', 'FUSIDIC ACID (EP MONOGRAPH)', 'FUSIDIC ACID [EP MONOGRAPH]', 'Acid, Fusidic', '(-)-16beta-acetoxy-3alpha,11alpha-dihydroxyfusida-17(20)Z,24-diene-21-oic acid', '(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid', '(2Z)-2-[(3alpha,4alpha,5alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid', '(3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid', '29-Nor-8alpha,9beta,13alpha,14beta-dammara-17(20),24-dien-21-oic acid, 3alpha,11alpha,16beta-trihydroxy-, 16-acetate, (Z)-', '3alpha,11alpha,16beta-Trihydroxy-29-nor-8alpha,9beta,13alpha,14beta-dammara-17(20),24-dien-21-oic acid 16-acetate', 'Fusidic acid (USAN/INN)', 'fusidic-acid', '1qca', '(2Z)-2-((17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene)-6-methylhept-5-enoic acid', 'FUSIDICACID', 'C.A.S. 62,602', 'Prestwick2_000390', 'FUSIDIC ACID [MI]', 'FUSIDIC ACID [INN]', 'FUSIDIC ACID [USAN]', 'SCHEMBL25646', 'MLS001332650', 'MLS002207094', 'FUSIDIC ACID [WHO-DD]', 'CHEMBL374975', 'DTXCID103086', 'Fusidic acid [USAN:INN:BAN]', 'BDBM58924', 'cid_3000226', 'GTPL10815', 'D06AX01', 'J01XC01', 'S01AA13', 'IECPWNUMDGFDKC-MZJAQBGESA-N', 'HMS2235B11', 'EX-A3797', 'HY-B1350', 'NSC56192', 'Fusidic acid for peak identification', 's3971', '16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid', 'AKOS005146257', 'CCG-269829', 'DB02703', 'DS-3261', 'LMPR0106040001', 'NCGC00485232-01', 'C.A.S. 62,602; Diethanolamine fusidate', 'CS-0013095', 'F1007', 'NS00007426', 'C06694', 'D04281', 'EN300-22411576', 'Q259930', 'Q-201141', 'Fusidic acid, European Pharmacopoeia (EP) Reference Standard', 'Fusidic acid for peak identification, European Pharmacopoeia (EP) Reference Standard', '(2Z)-2-[(3beta,4beta,5alpha,8alpha,9beta,11beta,13alpha,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-5-heptenoic acid', '(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid', '(3a,4a,8a,9b,11a,13a,147b,167b,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid', '(3alpha,4alpha,8alpha,9beta,11alpha,13alpha,147beta,167beta,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic Acid', '(Z)-ent-16alpha-(acetyloxy)-3beta,11beta-dihydroxy-4beta,8,14- trimethyl-18-nor-5beta,10alpha-cholesta-17(20),24-dien-21-oate', '2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid', '29-Nor-8.alpha.,13.alpha.,14.beta.-dammara-17(20),24-dien-21-oic acid, 3.alpha.,11.alpha.,16.beta.-trihydroxy-, 16-acetate, (Z)-', '29-Nordammara-17(20), 16-(acetyloxy)-3,11-dihydroxy-, (3.alpha.,4.alpha.,8.alpha.,9.beta.,11.alpha.,13.alpha.,14.beta.,16.beta.,17Z)-', '29-NORDAMMARA-17(20),24-DIEN-21-OIC ACID, 16-(ACETYLOXY)-3,11-DIHYDROXY-, (3.ALPHA.,4.ALPHA.,8.ALPHA.,9.BETA.,11.ALPHA.,13.ALPHA.,14.BETA.,16.BETA.,17Z)', '29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, (3a,4a,8a,9b,11a,13a,14b,16b,17Z)-', '29-NORDAMMARA-17(20),24-DIEN-21-OIC ACID, 16-(ACETYLOXY)-3,11-DIHYDROXY-, (3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)', '3.alpha.,16.beta.-Trihydroxy-29-nor-8.alpha.,9.beta.,13.alpha.,14.beta.-dammara-17(20),24-dien-21-oic acid 16-acetate', 'ent-(17Z)-16alpha-(Acetyloxy)-3beta,11beta-dihydroxy-4beta,8,14-trimethyl-18-nor-5beta,10alpha-cholesta-17(20),24-dien-21-oic acid hemihydrate', 'Fusidic acid (sodium salt)', '751-94-0', 'fusidic acid', 'Fusidic acid (sodium salt)', '751-94-0']	516.345089	5.6661000000000055	negative	mcedrug	pluskal_fda_drugs_5005_N15_id
JUUFBMODXQKSTD-UHFFFAOYSA-N	JUUFBMODXQKSTD	CCOC(=O)Nc1c(N)nc(NCc2ccc(F)cc2)cc1	CCOC(=O)Nc1c(N)nc(NCc2ccc(F)cc2)cc1	Flupirtine	['Flupirtine', '56995-20-1', 'ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate', 'D 9998', 'MOH3ET196H', 'Flupirtine (INN)', 'Ethyl (2-amino-6-((4-fluorobenzyl)amino)pyridin-3-yl)carbamate', 'FLUPIRTINE [INN]', 'W-2964', 'Flupirtino', 'Flupirtinum', 'Flupirtine [INN:BAN]', 'C15H17FN4O2', 'MLS002153180', 'Flupirtinum [INN-Latin]', 'Flupirtino [INN-Spanish]', 'Carbamic acid, (2-amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)-, ethyl ester', 'NCGC00015451-03', 'SMR001230672', 'EINECS 260-503-8', 'UNII-MOH3ET196H', 'Flupirtinte', 'Flupirtin', 'Carbamic acid, [2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester', 'Flupirtine; N-[2-Amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamic acid ethyl ester; D 9998; Katadolon; Trancopal Dolo', 'NCGC00015451-01', 'ethyl 2-amino-6-((p-fluorobenzyl)amino)-3-pyridinecarbamate', 'FLUPIRTINE [MI]', 'Lopac-F-8927', 'FLUPIRTINE [VANDF]', 'FLUPIRTINTE [VANDF]', 'FLUPIRTINE [WHO-DD]', 'Lopac0_000547', 'SCHEMBL25009', 'Flupirtine, analytical standard', 'CHEMBL255044', 'GTPL2598', 'DTXSID4048436', 'BDBM81199', 'CHEBI:94646', 'ethyl 2-amino-6-(4-fluorobenzylamino)pyridin-3-ylcarbamate', 'cid_25162978', 'HY-17001A', 'AKOS024457318', 'CCG-204637', 'CS-1746', 'DB06623', 'SDCCGSBI-0050530.P002', 'NCGC00015451-02', 'NCGC00015451-04', 'NCGC00015451-06', 'NCGC00015451-17', 'NCGC00162182-01', 'AS-56215', 'NS00008682', 'D07978', 'G68169', 'Q415403', '2-amino-3-carbethoxyamino-6-(4-fluoro-benzylamino)-pyridine', '(Z)-but-2-enedioate;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate', 'N-[2-amino-6-[(4-fluorobenzyl)amino]-3-pyridyl]carbamic acid ethyl ester;maleate', 'N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic acid ethyl ester', '(Z)-but-2-enedioate;ethyl N-[2-azanyl-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate', '1198579-27-9', 'CARBAMIC ACID, (2-AMINO-6-(((4-FLUOROPHENYL)METHYL)AMINO)-3-PYRIDINYL)-, ETHYL ESTER, (Z)-2-', 'N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic acid ethyl ester;(Z)-2-butenedioate', 'Flupirtine (Maleate)', '75507-68-5', 'Flupirtine', 'Flupirtine (Maleate)', '75507-68-5']	304.133554	1.7868599999999997	positive	mcedrug	pluskal_fda_drugs_5005_N15_id
VBHQKCBVWWUUKN-KZNAEPCWSA-N	VBHQKCBVWWUUKN	COc1c(OC)cc(CCOC2CCCCC2N2CCC(O)C2)cc1	COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1	Vernakalant	['Vernakalant', '794466-70-9', 'Vemakalant', 'RSD1235', '(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol', '(3R)-1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)pyrrolidin-3-ol', '9G468C8B13', '3-Pyrrolidinol, 1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)-, (3R)-', '3-Pyrrolidinol,1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-, (3R)-', 'Vernakalant [INN]', 'Vernakalant [INN:BAN]', 'UNII-9G468C8B13', 'VERNAKALANT [MI]', 'VERNAKALANT [WHO-DD]', 'SCHEMBL410062', 'CHEMBL2111112', 'DTXSID60229659', 'CHEBI:135956', 'VBHQKCBVWWUUKN-KZNAEPCWSA-N', 'EX-A2465', 'AKOS027326205', 'CS-0276', 'DB06217', 'NCGC00378872-01', 'AC-35850', 'AS-56235', 'HY-14182', 'NS00038039', 'A864860', 'EN300-18166971', 'Q665725', 'J-513102', '(R)-1-((1R,2R)-2-(3,4-Dimethoxyphenethoxy)cyclohexyl)pyrrolidin-3-ol', '(r,r)-1-{2-[2-(3,4-dimethoxy-phenyl)-ethoxy]-cyclohexyl}-pyrrolidin-3-(r)-ol', 'Vernakalant hydrochloride', '748810-28-8', 'Vernakalant HCl', 'Brinavess', 'Vernakalant (Hydrochloride)', 'Kynapid', 'RSD-1235', 'Vernakalant hydrochloride [USAN]', 'RSD1235 hydrochloride', '7G4J1ZD9UQ', '(3R)-1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)pyrrolidin-3-ol hydrochloride', 'MK-6621', '(R)-1-((1R,2R)-2-(3,4-dimethoxyphenethoxy)cyclohexyl)pyrrolidin-3-ol hydrochloride', 'Vernakalant hydrochloride (USAN)', '(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol hydrochloride', '(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride', '605683-48-5', 'RSD 1235', 'UNII-7G4J1ZD9UQ', 'SCHEMBL439679', 'CHEMBL2107383', 'DTXSID30976007', 'JMHYCBFEEFHTMK-IIUXMCBISA-N', 'YEB81028', 'VERNAKALANT HYDROCHLORIDE [MI]', 'AKOS027326204', 'CS-0799', 'VERNAKALANT HYDROCHLORIDE [MART.]', 'AS-58436', 'HY-14183', 'VERNAKALANT HYDROCHLORIDE [WHO-DD]', 'VERNAKALANT HYDROCHLORIDE [EMA EPAR]', 'C76396', 'D06665', 'A915186', 'Q27268233', '(3R)-1-[(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl]-3-pyrrolidinol hydrochloride', '1-{2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl}pyrrolidin-3-ol--hydrogen chloride (1/1)', '(3R)-1-[(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl]-3-pyrrolidinol monohydrochloride', '3-Pyrrolidinol, 1-((1R,2R)-2-(2-(3,4-dimethoxyphenyl)ethoxy)cyclohexyl)-, hydrochloride, (3R)-', 'Vernakalant', 'Vernakalant (Hydrochloride)', '748810-28-8']	349.225308	1.6611699999999994	positive	mcedrug	pluskal_fda_drugs_5005_N15_id
ZPCCSZFPOXBNDL-ZSTSFXQOSA-N	ZPCCSZFPOXBNDL	COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	acetylspiramycin	['acetylspiramycin', 'Spiramycin II', '24916-51-6', 'Foromacidin B', 'Acetylspiramycin (ASPM)', 'Acetylspiramycin (TN)', 'A-SPM', 'ASPM', '05298J5WMU', 'Acetylspiramycin,(S)', 'Acetylspiramycin (JP16)', 'Acetylspiramycin (JP17)', 'SPIRAMYCIN II [MI]', 'Spiramycin II;Foromacidin B', 'SPIRAMYCIN 2 [WHO-DD]', 'CHEMBL4303354', 'MolPort-006-069-287', 'ZPCCSZFPOXBNDL-ZSTSFXQOSA-N', '9-O-[(2R,5S,6R)-5-(Dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-3-acetate-leucomycin V', 'HY-B1916', 'MFCD01684079', 's3618', 'AKOS030573278', 'CCG-270557', 'CS-8190', 'AC-32597', 'D02420', 'SR-01000872573', 'SR-01000872573-1', '[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate', '[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate', 'acetylspiramycin', 'Acetylspiramycin', '24916-51-6']	884.52457	2.895900000000012	missing	mcedrug	pluskal_fda_drugs_5005_N15_id
AFNXATANNDIXLG-UHFFFAOYSA-N	AFNXATANNDIXLG	Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1	sulconazole	"['sulconazole', '61318-90-9', 'Sulconazol', 'Sulconazolum', '1-(2-((4-Chlorobenzyl)thio)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Sulconazolum [INN-Latin]', 'Sulconazol [INN-Spanish]', '(+/-)-Sulconazole', 'UNII-5D9HAA5Q5S', '5D9HAA5Q5S', '1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole', 'DTXSID8044129', 'CHEBI:77776', 'Sulconazole (INN)', '1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole', '(+-)-1-(2,4-Dichlor-beta-((4-chlorbenzyl)thio)phenethyl)imidazol', 'SULCONAZOLE [INN]', '(+-)-1-(2,4-dichloro-beta-((p-chlorobenzyl)thio)phenethyl)imidazole', 'Sulconazol (INN-Spanish)', 'Sulconazolum (INN-Latin)', '1-[2-(4-Chloro-benzylsulfanyl)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole', '1H-Imidazole, 1-(2-(((4-chlorophenyl)methyl)thio)-2-(2,4-dichlorophenyl)ethyl)-, (+-)-', 'C18H15Cl3N2S', 'Sulconazole [INN:BAN]', '1H-IMIDAZOLE, 1-(2-(((4-CHLOROPHENYL)METHYL)THIO)-2-(2,4-DICHLOROPHENYL)ETHYL)-', '1H-IMIDAZOLE, 1-(2-(((4-CHLOROPHENYL)METHYL)THIO)-2-(2,4-DICHLOROPHENYL)ETHYL)-, (+/-)-', '()-Sulconazole', '1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-', 'Spectrum_001416', 'SULCONAZOLE [MI]', ""1-(beta-(4''-chlorobenzylthio)-2'4'-dichlorophenethyl)imidazole"", 'Prestwick0_000810', 'Prestwick1_000810', 'Prestwick2_000810', 'Prestwick3_000810', 'Spectrum2_001422', 'Spectrum3_001457', 'Spectrum4_000436', 'Spectrum5_001155', 'SULCONAZOLE [VANDF]', 'CHEMBL1221', 'SCHEMBL34761', 'BSPBio_000679', 'BSPBio_002953', 'KBioGR_000792', 'KBioSS_001896', 'SULCONAZOLE [WHO-DD]', 'cid_65495', 'DivK1c_000220', 'SPBio_001524', 'SPBio_002600', 'BPBio1_000747', 'CHEBI:9325', 'DTXCID6024129', 'BDBM31770', 'HY-B1460B', 'KBio1_000220', 'KBio2_001896', 'KBio2_004464', 'KBio2_007032', 'KBio3_002453', 'D01AC09', 'AFNXATANNDIXLG-UHFFFAOYSA-N', 'NINDS_000220', 'AKOS015961204', 'DB06820', 'IDI1_000220', 'NCGC00018250-02', 'AC-13116', 'SBI-0051660.P002', 'AB00053607', 'CS-0013811', 'FT-0630725', 'C08076', 'D08535', 'AB00053607_16', 'AB00053607_17', 'EN300-18563874', 'Q2392530', 'BRD-A70649075-008-05-0', 'BRD-A70649075-008-17-5', '1-[2,4-dichloro-beta-(4-chlorobenzylthio)phenethyl]imidazole', '(+-)-1-(2,4-dichloro-beta-((4-chlorobenzyl)thio)phenethyl)imidazole', '1-(2-(4-chlorobenzylthio)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1-(2-(((4-CHLOROPHENYL)METHYL)THIO)-2-(2,4-DICHLOROPHENYL)ETHYL)-1H-IMIDAZOLE', '1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', '1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-(9CI)', 'rac-1-(2-((4-chlorobenzyl)sulfanyl)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole', 'Sulconazole nitrate', '61318-91-0', 'Exelderm', '82382-23-8', 'Sulconazole nitrate salt', 'Sulconazole mononitrate', '1-[2-(4-Chlorobenzylthio)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate', 'Sulconazolenitrate', 'Sulconazole (mononitrate)', 'RS 44872', 'Sulcosyn', 'RS-44872', 'NSC-757849', 'DTXSID2045490', 'Sulconazole (nitrate)', 'UNII-1T89100D5U', 'RS-44872-00-10-3', '1-(2-((4-Chlorobenzyl)thio)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', '1T89100D5U', 'MLS000028611', 'DTXCID0025490', '1-(2-[p-Chlorobenzylthio]-2-[2,4-dichlorophenyl]ethyl)-1H-imidazole', '(+-)-1-(2,4-Dichloro-beta-((4-chlorobenzyl)thio)phenethyl)imidazole nitrate', 'MFCD00058163', 'Sulconazole nitrate [USAN:USP:JAN]', '1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid', 'NSC 757849', '61318-91-0 (NITRATE)', 'SMR000058734', '1H-Imidazole, 1-(2-(((4-chlorophenyl)methyl)thio)-2-(2,4-dichlorophenyl)ethyl)-, mononitrate, (+-)-', '(+/-)-Sulconazole (nitrate)', '(+/-)-Sulconazole (mononitrate)', 'SULCONAZOLE NITRATE (MART.)', 'SULCONAZOLE NITRATE [MART.]', 'SULCONAZOLE NITRATE (USP-RS)', 'SULCONAZOLE NITRATE [USP-RS]', 'Sulconazole nitrate (USAN:USP:JAN)', 'sulconazle nitrate', '1H-IMIDAZOLE, 1-(2-(((4-CHLOROPHENYL)METHYL)THIO)-2-(2,4-DICHLOROPHENYL)ETHYL)-, MONONITRATE, (+/-)-', 'C18H16Cl3N3O3S', 'SULCONAZOLE NITRATE (USP MONOGRAPH)', 'SULCONAZOLE NITRATE [USP MONOGRAPH]', 'SR-01000000237', '1-(2-(4-chlorobenzylthio)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate', 'Exelderm (TN)', 'Prestwick_128', 'Opera_ID_1591', 'NCGC00016898-01', '()-Sulconazole (nitrate)', 'SULCONAZOLENITRATESALT', 'CAS-61318-91-0', '(+-)-1-(2,4-Dichloro-beta-((p-chlorobenzyl)thio)phenethyl)imidazole mononitrate', 'SCHEMBL36906', 'MLS001146948', 'MLS002222171', '()-Sulconazole (mononitrate)', 'SPECTRUM1501148', 'CHEBI:9326', 'Sulconazole nitrate (JAN/USP)', 'CHEMBL1200348', 'SULCONAZOLE NITRATE [MI]', 'HMS500K22', 'SULCONAZOLE NITRATE [JAN]', 'CRKGMGQUHDNAPB-UHFFFAOYSA-N', 'HMS1570B21', 'HMS1921L03', 'HMS2092H09', 'HMS2097B21', 'HMS2232B18', 'HMS3370H17', 'HMS3652C18', 'HMS3714B21', 'Pharmakon1600-01501148', 'SULCONAZOLE NITRATE [USAN]', 'SULCONAZOLE NITRATE [VANDF]', 'BCP15962', 'HY-B1460', 'Tox21_110671', 'CCG-39015', 'NSC757849', 's4120', 'SULCONAZOLE NITRATE [WHO-DD]', 'AKOS015897482', 'Tox21_110671_1', 'KS-1471', '1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', 'NCGC00018250-06', 'NCGC00094911-01', 'NCGC00094911-02', 'NCGC00094911-03', 'NCGC00094911-04', 'SULCONAZOLE NITRATE [ORANGE BOOK]', '1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-, nitrate (9CI)', 'AC-26451', 'CS-0013167', 'SW196439-3', 'U0112', 'D00886', 'RS-44872-00-1O-3', 'A833159', 'A916203', 'SR-01000000237-2', 'SR-01000000237-4', 'Q27252867', '(+/-)-1-(2,4-DICHLORO-.BETA.-((P-CHLOROBENZYL)THIO)PHENETHYL)IMIDAZOLE MONONITRATE', '(+/-)-1-(2,4-DICHLORO-beta-((P-CHLOROBENZYL)THIO)PHENETHYL)IMIDAZOLE MONONITRATE', '1-[2-[(4-chlorophenyl)methylthio]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid', '1H-Imidazole, 1-(2-(((4-chlorophenyl)methyl)thio)-2-(2,4-dichlorophenyl)ethyl)-, Mononitrate,(+-)-', '1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-, nitrate (1:1)', 'sulconazole', 'Sulconazole (mononitrate)', '61318-91-0']"	396.002153	6.408580000000003	positive	mcedrug	pluskal_fda_drugs_5005_N15_id
HSMNQINEKMPTIC-UHFFFAOYSA-N	HSMNQINEKMPTIC	Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)O)cc1	4-Aminohippuric acid	['4-Aminohippuric acid', 'aminohippuric acid', '61-78-9', 'P-AMINOHIPPURIC ACID', 'N-(4-Aminobenzoyl)glycine', 'para-Aminohippuric acid', 'Glycine, N-(4-aminobenzoyl)-', 'Paha', 'Nefrotest', '2-(4-aminobenzamido)acetic acid', 'N-(p-Aminobenzoyl)glycine', 'Aminohippurate', 'para-Aminohippurate', 'PAH (amino acid)', 'Aminohippurate sodium', 'p-Aminohippurate', '4-Amino hippuric acid', 'N-(para-aminobenzoyl)glycine', 'Hippuric acid, p-amino-', 'N-(p-Aminobenzoyl)aminoacetic acid', '2-[(4-aminobenzoyl)amino]acetic acid', 'PAH', 'paraaminohippuric acid', '4-Aminohippurate', 'MFCD00007890', 'NSC 13064', '2-[(4-aminophenyl)formamido]acetic acid', 'Aminohippuric acid, p-', 'NSC-13064', 'Aminohippuric acid [USP]', 'Y79XT83BJ9', 'DTXSID7022590', 'CHEBI:104011', 'CAS-61-78-9', 'NCGC00016279-01', 'Aminohippuric acid (USP)', '94-16-6', 'DTXCID902590', 'N-(p-Aminobenzoyl)aminoacetate', 'HSDB 2139', 'SR-05000002048', 'EINECS 200-518-9', 'UNII-Y79XT83BJ9', 'AI3-52275', '4-Aminohippuricacid', 'N-[(4-aminophenyl)carbonyl]glycine', '4-aminohippuric-acid', 'Spectrum_001310', '(p-Aminobenzoyl)glycine', '(4-aminobenzoyl)glycine', 'Prestwick0_000895', 'Prestwick1_000895', 'Prestwick2_000895', 'Prestwick3_000895', 'Spectrum2_001515', 'Spectrum3_000952', 'Spectrum4_001065', 'Spectrum5_001100', 'CHEMBL463', 'Oprea1_490712', 'BSPBio_000710', 'KBioGR_001390', 'KBioSS_001790', 'MLS002154055', 'DivK1c_000694', 'SCHEMBL196513', 'SPECTRUM1503069', 'SPBio_001589', 'SPBio_002919', 'N-(4-Aminobenzoyl-d4)glycine', 'BPBio1_000782', 'GTPL4810', 'p-Aminohippuric acid, >=99%', 'HMS502C16', 'KBio1_000694', 'KBio2_001790', 'KBio2_004358', 'KBio2_006926', 'KBio3_002044', 'AMINOHIPPURIC ACID [HSDB]', 'NSC7550', 'HSMNQINEKMPTIC-UHFFFAOYSA-N', 'NINDS_000694', 'P-AMINOHIPPURIC ACID [MI]', 'HMS1570D12', 'HMS1922C07', 'HMS2092H18', 'HMS2097D12', 'HMS2233A21', 'HMS3373E19', 'HMS3651L04', 'HMS3714D12', 'Pharmakon1600-01503069', 'AMINOHIPPURIC ACID [MART.]', 'AMINOHIPPURIC ACID [USP-RS]', 'AMINOHIPPURIC ACID [WHO-DD]', 'BCP04299', 'HY-B1306', 'NSC-7550', 'NSC13064', '4-AMINOHIPPURIC ACID BIOTECH', 'Tox21_110345', 'CCG-39181', 'NSC758232', 's2883', '[(4-Aminobenzoyl)amino]acetic acid #', 'AKOS000120722', 'Tox21_110345_1', 'CS-4816', 'DB00345', 'NSC-758232', 'IDI1_000694', 'p-Aminohippuric acid, >=98.0% (T)', 'NCGC00016279-02', 'NCGC00016279-03', 'NCGC00016279-05', 'NCGC00094993-01', 'NCGC00094993-02', 'AC-29237', 'AMINOHIPPURIC ACID [USP MONOGRAPH]', 'SMR001233372', 'SY048511', 'SBI-0051760.P002', 'A0313', 'AB00052309', 'FT-0617576', 'FT-0622289', 'NS00014737', 'SW197249-3', 'EN300-20920', '7E-944', 'D06890', 'D88242', 'AB00052309_08', 'A833420', 'A936052', 'Q291271', 'SR-05000002048-1', 'SR-05000002048-3', 'W-203306', 'Z104484866', 'Aminohippuric acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13', 'ZWD', 'Sodium p-aminohippurate', 'p-Aminohippurate sodium', 'Monosodium p-aminohippurate', 'Sodium 4-aminohippurate', 'Aminohippuric acid Sodium salt', 'Aminohippurate (sodium)', 'Natrium 4-aminohippurat', 'Ammohippurate sodium', 'Sodium para-Aminohippurate', 'p-Aminohippuric acid sodium salt', 'Amino-hippurate-sodium', '4-Aminohippursaeure, natriumsalz', 'UNII-SUO3KVS1O9', 'N-(4-Aminobenzoyl)glycine monosodium salt', 'Paraaminohippurate', 'SUO3KVS1O9', 'EINECS 202-309-8', 'Glycine, N-(4-aminobenzoyl)-, monosodium salt', 'sodium aminohippurate', 'CHEBI:31204', 'Aminohippurate sodium (USP)', 'Aminohippurate sodium [USP]', '4-Aminohippursaeure natriumsalz', 'HIPPURIC ACID, p-AMINO-, MONOSODIUM SALT', 'sodium N-(4-aminobenzoyl)glycinate', '.rho.-aminohippuric acid sodium salt', 'Sodium 4-aminohippurate hydrate', 'sodium;2-[(4-aminobenzoyl)amino]acetate', 'Sodium p-aminohippurate;p-Aminohippuric acid sodium salt', 'sodium ((4-aminobenzoyl)amino)acetate', 'sodium [(4-aminobenzoyl)amino]acetate', 'Paraaminohippurate Injection', 'AMINOHIPPURATE SODIUM (USP IMPURITY)', 'AMINOHIPPURATE SODIUM [USP IMPURITY]', '4-Aminohippuric acid sodium salt', 'Sodium, Aminohippurate', 'sodium 2-[(4-aminobenzoyl)amino]acetate', 'Sodium p-aminophippurate', 'Paraaminohippurate (TN)', 'Sodium Para Aminohippurate', 'Para-Aminohippurate, Sodium', 'AMINOHIPPURATE [VANDF]', 'SCHEMBL8964780', 'Sodium p-aminophippurate (JAN)', 'CHEMBL1200365', 'Sodium (4-aminobenzamido)acetate', 'Sodium (4-aminobenzoyl)glycinate', 'DTXSID40916717', 'HY-A0080', 'sodium 2-(4-aminobenzamido)acetate', 'AMINOHIPPURATE SODIUM [VANDF]', 'SODIUM P-AMINOHIPPURATE [JAN]', 'AKOS023093308', 'AKOS024306942', 'AMINOHIPPURATE SODIUM [WHO-DD]', 'CCG-266692', 'CS-4289', '4-Aminohippuricacid,sodiumsaltmonohydrate', 'rho-AMINOHIPPURIC ACID SODIUM SALT', 'AMINOHIPPURATE SODIUM [ORANGE BOOK]', 'NS00079033', 'SW219751-1', 'PARA-AMINOHIPPURATE SODIUM [INJECTION]', 'D01421', '.RHO.-AMINOHIPPURIC ACID SODIUM SALT [MI]', 'A844851', 'Q27114208', '4-Aminohippuric acid', 'Aminohippurate (sodium)', '94-16-6']	194.069142	-0.3521199999999997	negative	mcedrug	pluskal_fda_drugs_5005_N15_id
GXPHKUHSUJUWKP-UHFFFAOYSA-N	GXPHKUHSUJUWKP	Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O	Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O	troglitazone	['troglitazone', '97322-87-7', 'Rezulin', 'Romglizone', 'Prelay', 'CS-045', 'Romozin', 'Noscal', 'Rezulin (TN)', 'troglitazona', 'troglitazonum', 'CS 045', 'CI-991', 'GR 92132X', 'CCRIS 8969', 'GR92132X', 'CI 991', 'GR-92132X', 'CHEBI:9753', '5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione', 'UNII-I66ZZ0ZN0E', '(+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione', 'BRN 4338399', 'DTXSID8023719', '5-(4-((6-hydroxy-2,5,7,8-tetramethylchroman-2-yl)methoxy)benzyl)thiazolidine-2,4-dione', 'Troglitazone (CS-045)', 'I66ZZ0ZN0E', '(+/-)-5-[4-[(6-hydroxy-2,5,7,8-tetramethylchroman-2-yl)methoxy]benzyl]-2,4-thiazolidinedione', 'DTXCID603719', '2,4-Thiazolidinedione, 5-((4-((3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy)phenyl)methyl)-', '5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', 'NCGC00164445-01', '5-[[4-[(3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]-2,4-thiazolidinedione', '5-{4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione', 'C24H27NO5S', 'BDBM50101974', '5-[(4-{[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methyl]oxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione', 'CAS-97322-87-7', 'SR-05000000454', 'Troglitazone (JAN/USAN/INN)', 'Troglitazone [USAN:INN:BAN]', '5-[4-(6-hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl]thiazolidine-2,4-dione', 'CS045', '2,4-thiazolidinedione, 5-[[4-[(3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]-', '5-((4-((3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy)phenyl)methyl)-2,4-Thiazolidinedione', '5-(4-((6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy)benzyl)-1,3-thiazolidine-2,4-dione', 'Spectrum5_001973', 'UPCMLD-DP017', 'SCHEMBL4959', 'TROGLITAZONE (MART.)', 'MLS006010817', 'GTPL2693', 'CHEMBL3542292', 'UPCMLD-DP017:001', 'UPCMLD-DP017:002', 'A10BG01', 'Troglitazone, >=98% (HPLC)', 'HMS2089D22', 'HMS2093D04', 'HMS3649G12', 'HMS3713D08', 'BCP06753', 'EX-A3782', 'Tox21_112119', 'Tox21_300470', 'BDBM50088494', 'HB2559', 'HSCI1_000037', 's8432', 'AKOS000281116', 'AKOS024457434', 'Tox21_112119_1', 'Troglitazone - CAS 97322-87-7', 'CCG-208125', 'CS-1634', 'DB00197', 'SMP2_000224', 'NCGC00161599-01', 'NCGC00161599-02', 'NCGC00161599-03', 'NCGC00161599-04', 'NCGC00161599-05', 'NCGC00161599-06', 'NCGC00161599-07', 'NCGC00161599-08', 'NCGC00161599-09', 'NCGC00161599-11', 'NCGC00254440-01', 'AC-31453', 'AS-56378', 'HY-50935', 'SMR001550129', 'NS00015646', 'T3920', 'D00395', 'H12073', 'AB00643330-02', 'A845704', 'Q7844989', 'SR-05000000454-2', 'SR-05000000454-3', 'SR-05000000454-5', 'BRD-A13084692-001-02-5', '5-(4-((6-Hydroxy-2,5,7,8-tetramethylchroman-2-yl)methoxy)benzyl)-2,4-thiazolidinedione', '5-[4-(6-hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl]-2,4-dioxothiazolidine', '5-[4-(6-hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl]thiazolidine -2,4-dione', '(5R)-5-[[4-[[(2S)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]methoxy]phenyl]methyl]thiazolidine-2,4-dione', '2,4-Thiazolidinedione, 5-[[4-[(3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]- (9CI)', '5-(4-((6-Hydroxy-2,5,7,8-tetramethylchroman-2-yl-methoxy)benzyl)-2,4-thiazolidinedione)-T', '5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)-1,3-thiazolidine-2,4-dione', '5-[[4-[(3,4-Dihydro-6-hydroxy-2,5,7 ,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl ]methyl]-2,4-thiazolidinedione', '5-[[4-[(3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1- benzopyran-2-yl)methoxy]phenyl]methyl]-2,4-thiazlidinedione', '5-[[4-[(6-hydroxy-2,5,7,8-tetramethylchroman-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione', '5-{4-(6-hydroxy-2, 5, 7, 8-tetramethylchroman-2-yl-methoxy) benzyl) thiazolidine-2,4-dione', 'troglitazone', 'Troglitazone', '97322-87-7']	441.160994	2.713480000000001	negative	mcedrug	pluskal_fda_drugs_5005_N15_id
UEJJHQNACJXSKW-UHFFFAOYSA-N	UEJJHQNACJXSKW	O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1	O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1	thalidomide	['thalidomide', '50-35-1', 'Thalomid', '2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione', 'Contergan', 'Distaval', 'Pantosediv', 'Softenon', '(+/-)-THALIDOMIDE', 'Kevadon', 'Sedoval', 'Theophilcholine', 'Algosediv', 'Corronarobetin', 'Ectiluran', 'Enterosediv', 'Gastrinide', 'Nerosedyn', 'Neurosedin', 'Neurosedym', 'Noctosediv', 'Profarmil', 'Psycholiquid', 'Psychotablets', 'Quietoplex', 'Sandormin', 'Sedisperil', 'Shinnibrol', 'Telargean', 'Thalinette', 'Valgraine', 'Asmadion', 'Asmaval', 'Bonbrain', 'Calmore', 'Calmorex', 'Glutanon', 'Grippex', 'Hippuzon', 'Imidene', 'Neosedyn', 'Neosydyn', 'Neufatin', 'Neurodyn', 'Nevrodyn', 'Noxodyn', 'Quetimid', 'Sedimide', 'Sleepan', 'Softenil', 'Talargan', 'Talimol', 'Talismol', 'Telagan', 'Tensival', 'Yodomin', 'Glupan', 'Isomin', 'Nibrol', 'Pangul', 'Sedin', 'Slipro', 'Thalin', 'Valgis', 'N-Phthaloylglutamimide', 'Predni-Sediv', 'Imida-lab', 'Sedalis sedi-lab', 'N-Phthalylglutamic acid imide', 'Neaufatin', 'Asidon 3', 'Pro-ban M', '3-Phthalimidoglutarimide', 'Shin-naito S', 'Imidan (peyta)', 'Neurosedyn', 'Ulcerfen', 'Talidomida', 'alpha-Phthalimidoglutarimide', 'Distaxal', 'Distoval', 'Kedavon', 'Thalomide', 'Thaled', '(+-)-Thalidomide', 'K-17', '2,6-Dioxo-3-phthalimidopiperidine', 'Thalidomide Celgene', 'NSC-66847', 'Thalidomidum', 'Bonbrrin', 'Pharmion', 'Talidomide', 'Telargan', 'Celgene', 'Pro-Bam M', 'Sedalis', 'N-(2,6-Dioxo-3-piperidyl)phthalimide', 'alpha-N-Phthalylglutaramide', 'Glutarimide, 2-phthalimido-', 'N-Phthalyl-glutaminsaeure-imid', 'alpha-(N-Phthalimido)glutarimide', 'Synovir', 'Myrin', 'K 17', 'Talidomida [INN-Spanish]', 'Thalidomidum [INN-Latin]', '.alpha.-Phthalimidoglutarimide', '1,3-Dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline', 'E-217', 'HSDB 3586', '2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione', '1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-', 'UNII-4Z8R6ORS6L', 'Phthalimide, N-(2,6-dioxo-3-piperidyl)-', 'EINECS 200-031-1', '4Z8R6ORS6L', '.alpha.-N-Phthalylglutaramide', 'NSC 527179', 'NSC-527179', 'BRN 0030233', 'CCRIS 8148', 'DTXSID9022524', 'AI3-50606', '(+-)-N-(2,6-Dioxo-3-piperidyl)phthalimide', '.alpha.-(N-Phthalimido)glutarimide', 'NSC66847', '2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione', 'MFCD00153873', 'CHEMBL468', 'Thalidomide (soluble form)', 'ENMD 0995', 'DTXCID402524', 'CHEBI:74947', '(+/-)-N-(2,6-dioxo-3-piperidyl)phthalimide', '2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione', 'Thalidomide [USAN:USP:INN:BAN:JAN]', 'N-(2,6-dioxo-3-piperidinyl)phthalimide', 'NCGC00015989-09', 'Talidomide [DCIT]', '1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-, (+-)-', 'Talidomida (INN-Spanish)', 'Thalidomidum (INN-Latin)', 'THALIDOMIDE (MART.)', 'THALIDOMIDE [MART.]', 'THALIDOMIDE (USP-RS)', 'THALIDOMIDE [USP-RS]', '1012310-87-0', 'Thalidomine USP26', '2-(2,6-Dioxo-piperidin-3-yl)-isoindole-1,3-dione', 'Talizer', 'THALIDOMIDE (USP MONOGRAPH)', 'THALIDOMIDE [USP MONOGRAPH]', 'Phthalimide,6-dioxo-3-piperidyl)-', 'WLN: T56 BVNVJ C- DT6VMVTJ', '1H-ISOINDOLE-1,3(2H)-DIONE, 2-(2,6-DIOXO-3-PIPERIDINYL)-, (+/-)-', 'Thalidomide (USAN:USP:INN:BAN:JAN)', 'Thalomid (TM)', 'Thalomid (TN)', 'Thalidomide Pharmion', 'Thaled (TN)', 'N-Phthalyl-glutaminsaeure-imid [German]', 'N-Phthalimidoglutamic acid imide', '1H-Isoindole-1, 2-(2,6-dioxo-3-piperidinyl)-', 'SR-01000076184', 'Talinol', 'Thalidomide (JAN/USP/INN)', 'NSC-91729', 'NSC-91730', '(y)-Thalidomide', 'Thalidomide,(S)', 'CAS-50-35-1', '(?)-Thalidomide', '2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione', 'Prestwick_463', 'Sedoval K-17', '(A+/-)-Thalidomide', 'THALIDOMIDE [MI]', '(+/-)-2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione', 'Prestwick0_000192', 'Prestwick1_000192', 'Prestwick2_000192', 'Prestwick3_000192', 'Spectrum2_000707', 'Spectrum3_001715', 'Spectrum4_001087', 'Spectrum5_001791', 'THALIDOMIDE [INN]', 'THALIDOMIDE [JAN]', '(.+/-.)-Thalidomide', 'THALIDOMIDE [HSDB]', 'THALIDOMIDE [USAN]', 'UPCMLD-DP139', 'THALIDOMIDE [VANDF]', 'Thalomid (TN) (Celgene)', 'SCHEMBL7581', 'NCIOpen2_003188', 'Lopac0_001224', 'BSPBio_000143', 'BSPBio_001156', 'BSPBio_003330', 'KBioGR_000496', 'KBioGR_001474', 'KBioGR_002322', 'KBioSS_000496', 'KBioSS_002324', 'THALIDOMIDE [WHO-DD]', '2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione', 'MLS000069353', 'DivK1c_000051', 'SPECTRUM1503607', 'SPBio_000893', 'SPBio_002064', '2-PHTHALIMIDOGLUTARIMIDE', 'THALIDOMIDE [EMA EPAR]', 'BPBio1_000159', 'CHEBI:9513', 'GTPL7327', 'SCHEMBL15197560', 'UPCMLD-DP139:001', 'HMS500C13', 'KBio1_000051', 'KBio2_000496', 'KBio2_002322', 'KBio2_003064', 'KBio2_004890', 'KBio2_005632', 'KBio2_007458', 'KBio3_000911', 'KBio3_000912', 'KBio3_002550', 'KBio3_002802', 'L04AX02', 'THALIDOMIDE [ORANGE BOOK]', 'cMAP_000022', 'NINDS_000051', 'Bio1_000387', 'Bio1_000876', 'Bio1_001365', 'Bio2_000418', 'Bio2_000898', 'HMS1362J17', 'HMS1568H05', 'HMS1792J17', 'HMS1922E12', 'HMS1990J17', 'HMS2090O05', 'HMS2093G15', 'HMS2095H05', 'HMS2234C07', 'HMS3259C22', 'HMS3263F10', 'HMS3266F13', 'HMS3373E06', 'HMS3373G15', 'HMS3403J17', 'HMS3414F19', 'HMS3654A20', 'HMS3678F19', 'HMS3712H05', 'HMS3884I05', 'Pharmakon1600-01503607', 'BCP19772', 'NSC91729', 'NSC91730', '2, 6-Dioxo-3-phthalimidopiperidine', 'Tox21_110275', 'Tox21_300580', 'Tox21_501224', 'AC-917', 'BDBM50070114', 'CCG-39878', 'NSC527179', 'NSC758479', '( inverted question mark)-Thalidomide', 'AKOS009529198', 'Tox21_110275_1', 'CS-1084', 'DB01041', 'LP01224', 'NC00600', 'NSC-758479', 'SDCCGSBI-0051191.P004', '(+/-)-Thalidomide, >=98%, powder', 'IDI1_000051', 'IDI1_002173', 'NCGC00015989-03', 'NCGC00015989-04', 'NCGC00015989-05', 'NCGC00015989-06', 'NCGC00015989-07', 'NCGC00015989-08', 'NCGC00015989-10', 'NCGC00015989-11', 'NCGC00015989-12', 'NCGC00015989-13', 'NCGC00015989-14', 'NCGC00015989-16', 'NCGC00015989-17', 'NCGC00015989-29', 'NCGC00024708-02', 'NCGC00024708-03', 'NCGC00024708-04', 'NCGC00024708-05', 'NCGC00024708-06', 'NCGC00024708-07', 'NCGC00024708-08', 'NCGC00024708-09', 'NCGC00024708-10', 'NCGC00024708-11', 'NCGC00254343-01', 'NCGC00261909-01', 'AS-12367', 'BP-30256', 'BT164465', 'HY-14658', 'NCI60_023904', 'SMR000058524', 'SY052614', 'WLN: T56 BVNVJ C- DT6VMVTJ -D', 'WLN: T56 BVNVJ C- DT6VMVTJ -L', 'SBI-0051191.P003', 'Phthalimide,6-dioxo-3-piperidyl)-, (+)-', 'Phthalimide,6-dioxo-3-piperidyl)-, (-)-', 'AB00052362', 'EU-0101224', 'FT-0600001', 'FT-0602275', 'FT-0631211', 'FT-0675130', 'NS00009590', 'S1193', 'SW196678-4', 'T2524', 'EN300-60005', 'isopropyl (3,4-dichlorophenyl)carbamodithioate', 'Phthalimide,6-dioxo-3-piperidyl)-, D-(+)-', 'Phthalimide,6-dioxo-3-piperidyl)-, L-(-)-', 'C07910', 'D00754', 'AB00052362-11', 'AB00052362-12', 'AB00052362-13', 'AB00052362_14', 'AB00052362_15', 'Q203174', 'SR-01000076184-1', 'SR-01000076184-3', 'SR-01000076184-5', 'SR-01000076184-8', 'Thalidomide N-(2,6-Dioxopiperidin-3-yl)phthalimide', 'W-105969', 'BRD-A93255169-001-04-4', 'BRD-A93255169-001-06-9', 'BRD-A93255169-001-24-2', 'Z905162656', '1H-Isoindole-1, 2-(2,6-dioxo-3-piperidinyl)-, (R)-', '1H-Isoindole-1, 2-(2,6-dioxo-3-piperidinyl)-, (S)-', '2-((3RS)-2,6-Dioxopiperidin-3-yl)isoindoline-1,3-dione', '2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione #', 'rac-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione', '[(R,S)-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione', 'Thalidomide, United States Pharmacopeia (USP) Reference Standard', '( inverted question mark)-2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione', '2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione', 'thalidomide', 'Thalidomide', '50-35-1']	258.064057	-0.0216199999999999	missing	mcedrug	pluskal_fda_drugs_5005_N15_id
SGEGOXDYSFKCPT-UHFFFAOYSA-N	SGEGOXDYSFKCPT	N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cc5c(cc4)oc(C(N)=O)c5)CC3)c2c1	N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cc5c(cc4)oc(C(N)=O)c5)CC3)c2c1	Vilazodone	['Vilazodone', '163521-12-8', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxamide', 'EMD 515259', 'vilazodona', 'vilazodonum', 'UNII-S239O2OOV3', 'EMD-515259', 'EMD-68-843', 'S239O2OOV3', 'CHEBI:70707', 'HSDB 8197', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide', 'CHEMBL439849', '5-(4-(4-(5-Cyanoindol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxamide', 'VILAZODONE (MART.)', 'VILAZODONE [MART.]', '2-BENZOFURANCARBOXAMIDE, 5-[4-[4-(5-CYANO-1H-INDOL-3-YL)BUTYL]-1-PIPERAZINYL]-', 'Vilazodone [INN]', 'EMD 68843 (Hydrochloride);SB659746A (Hydrochloride)', '2-BENZOFURANCARBOXAMIDE, 5-(4-(4-(5-CYANO-1H-INDOL-3-YL)BUTYL)-1-PIPERAZINYL)-', 'Vilazodone [USAN:INN]', '5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)piperazin-1-yl)-1-benzofuran-2-carboxamide', '5-(4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl)benzofuran-2-carboxamide', '5-{4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxamide', 'VILAZODONE [MI]', 'Vilazodone (USAN/INN)', 'VILAZODONE [USAN]', 'VILAZODONE [VANDF]', 'VILAZODONE [WHO-DD]', 'SCHEMBL650682', 'Vilazodone Carboxylic Acid-d4', 'EMD 68843 BASE', 'EMD-68843 BASE', 'GTPL7427', 'yl}-1-benzofuran-2-carboxamide', 'DTXSID80870086', 'EX-A174', 'N06AX24', 'SGEGOXDYSFKCPT-UHFFFAOYSA-N', 'HMS3744C03', 'HMS3886N05', 'AMY22748', 'BCP05225', 'BDBM50151982', 'MFCD09838919', 's5858', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoylbenzofuran-5-yl)piperazine', 'AKOS015924744', 'CS-0550', 'DB06684', 'PB25213', 'SB20296', 'NCGC00371130-03', 'NCGC00371130-06', 'AC-25886', 'AS-73542', 'HY-14262', 'EMD 68843;SB 659746A', 'FT-0675813', 'NS00068607', 'D09698', 'AB01563299_01', 'EN300-7395058', 'A900227', 'L001518', 'Q408588', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-', 'F0001-2418', '1-[4-(5-cyanoindol-3-yl)butyl]4-(2-carbamoyl-benzofuran-5-yl)-piperazine', '5-(4-(4-(5-cyano-3-indolyl)butyl)-1-piperazinyl)benzofuran-2-carboxamide', '5-{4-[4-(5-cyano-3-indolyl)butyl]-1-piperazinyl}benzo-furan-2-carboxamide', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carbamoyl-benzofuran-5-yl)-piperazine', '5 -(4-(4-(5 -Cyano-1H-indol-3 -yl)butyl)piperazin-1 -yl)benzofuran-2-carboxamide', '5-[4-[4-(5-CYANOINDOL-3-YL)BUTYL]PIPERAZIN-1-YL]BENZOFURAN-2-CARBOXAMIDE', '5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide', 'Vilazodone (Hydrochloride)', '163521-08-2', 'Vilazodone', 'Vilazodone (Hydrochloride)', '163521-08-2']	441.216475	2.628000000000001	both	mcedrug	pluskal_fda_drugs_5005_N16_id
GZOSMCIZMLWJML-VJLLXTKPSA-N	GZOSMCIZMLWJML	CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cnccc3)=CCC12	C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3)=CC[C@@H]12	Abiraterone	['Abiraterone', '154229-19-3', 'CB 7598', 'CB-7598', '(3beta)-17-(3-pyridinyl)-androsta-5,16-dien-3-ol', '17-(3-Pyridyl)androsta-5,16-dien-3beta-ol', 'Abiraterone (CB-7598)', 'CB7598', 'UNII-G819A456D0', 'CHEBI:68642', '(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', 'G819A456D0', 'NSC-741232', '(3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol', 'CHEMBL254328', 'Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3beta)-', 'DTXSID80879993', '17-(pyridin-3-yl)androsta-5,16-dien-3beta-ol', '154229-19-3 (Abiraterone)', 'MFCD00924100', 'NSC 741232', '17-(3-Pyridyl)androsta-5,16-dien-3.beta.-ol', '(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol', '(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol', 'ABIRATERONE (USP IMPURITY)', 'ABIRATERONE [USP IMPURITY]', '(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.', 'Abiraterone [INN:BAN]', 'abirateronum', 'Abiraterona', 'Abiraterone- Bio-X', 'Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3b)-', 'ABIRATERONE [MI]', 'ABIRATERONE [INN]', 'ABIRATERONE [VANDF]', 'CB 7630 [as acetate]', 'SCHEMBL61108', 'ABIRATERONE [WHO-DD]', 'MLS006010235', 'GTPL6745', 'BDBM25458', 'EX-A106', 'L02BX03', 'GZOSMCIZMLWJML-VJLLXTKPSA-N', 'DTXCID501021626', 'NSC749226', 's1123', 'AKOS005146525', 'AM84498', 'CS-0156', 'DB05812', 'ES-0045', 'NSC-749226', 'AC-25764', 'BA164060', 'HY-70013', 'SMR002530050', '17-(3-Pyridyl)androsta-5.16-dien-3beta-ol', 'A24884', 'EN300-311691', 'AB01274738-01', 'AB01274738_02', 'Q321431', 'SR-01000941584', '(3b)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol', 'J-519524', 'SR-01000941584-1', 'BRD-K50071428-001-01-7', 'BRD-K50071428-001-03-3', 'CB-7598;17-(3-Pyridyl)androsta-5,16-dien-3beta-ol', 'Z2301684603', '17-(PYRIDIN-3-YL)ANDROSTA-5,16-DIEN-3.BETA.-OL', 'ANDROSTA-5,16-DIEN-3-OL, 17-(3-PYRIDINYL)-(3beta)-', 'ANDROSTA-5,16-DIEN-3-OL, 17-(3-PYRIDINYL)-(3.BETA.)-', '(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol', 'Abiraterone; CB 7598; (3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol; 17-(3-Pyridinyl)-androsta-5,16-dien-3beta-ol', 'Abiraterone', 'Abiraterone', '154229-19-3']	349.240565	5.343890000000005	positive	mcedrug	pluskal_fda_drugs_5005_N16_id
VRTWBAAJJOHBQU-KMWAZVGDSA-N	VRTWBAAJJOHBQU	COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc(C4C6CCC(C6)N4C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2cc3c(cc2)-c2c(cc(-c4cc5c(cc4)nc([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc2)C3(F)F)[nH]1)C(C)C	Ledipasvir	['Ledipasvir', '1256388-51-8', 'GS-5885', 'GS5885', 'Ledipasvir acetonate', 'GS 5885', 'Ledipasvir [USAN]', 'CHEBI:85089', 'WHO 9796', '013TE6E4WV', 'Ledipasvir (USAN)', 'UNII-013TE6E4WV', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptan-5-yl)-3-methyl-1-oxobutan-2-yl)carbamate', 'methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-Difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'LEDIPASVIR ACETONATE [JAN]', 'Ledipasvir [USAN:INN]', 'C49H54F2N8O6', 'LEDIPASVIR [MI]', 'LEDIPASVIR [INN]', 'LEDIPASVIR [VANDF]', 'LEDIPASVIR [WHO-DD]', 'SCHEMBL2706494', 'CHEMBL2374220', 'LEDIPASVIR [ORANGE BOOK]', 'SCHEMBL15116943', 'GTPL11271', 'DTXSID90154829', 'EX-A411', 'VRTWBAAJJOHBQU-KMWAZVGDSA-N', 'Harvoni (ledipasvir + sofosbuvir)', 'HARVONI COMPONENT LEDIPASVIR', 'BDBM50505966', 'MFCD25976756', 'AKOS027323908', 'LEDIPASVIR COMPONENT OF HARVONI', 'CS-1653', 'DB09027', 'NCGC00378990-02', 'NCGC00378990-05', 'AC-28378', 'AS-56214', 'HY-15602', 'Methyl ((1S)-1-((1R,3S,4S)-3-(5-(9,9-difluoro-7-(2-((6S)-5-(N-(methoxycarbonyl)- l-valyl)-5-azaspiro(2.4)hept-6-yl)-1H-imidazol-4-yl)-9H-fluoren-2-yl)-1H-benzimidazol-2-yl)-2-azabicyclo(2.2.1)heptane-2-carbonyl)-2-methylpropyl)carbamate', 'D10442', 'EN300-37158594', 'Q15409409', 'Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-yl)-1H-benzimidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro(2.4)hept-5-yl)carbonyl)-2-methylpropyl)-, methyl ester', 'Methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2, AldrichCPR', 'methyl N-[(1S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1S,2S,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-6-azaspiro[2.4]heptane-6-carbonyl]-2-methyl-propyl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbama', 'Ledipasvir acetone', '1441674-54-9', 'Ledipasvir (acetone)', 'GS-5885 acetone', '3J78ET35HX', 'UNII-3J78ET35HX', 'Ledipasvir acetonate (JAN)', 'Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-yl)-1H-benzimidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro(2.4)hept-5-yl)carbonyl)-2-me', 'Ledipasvir acetone solvate', 'C52H60F2N8O7', 'FJPWYOHJVGOKNZ-NDANSHMASA-N', 'EX-A1089', 'HY-15602A', 's4434', 'AKOS030524068', 'CS-1979', 'AC-28976', 'MS-31768', 'D10599', 'I11799', 'Q27896230', 'acetone; methyl N-[(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-1,3-benzodiazol-5-yl}fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate', 'Ledipasvir', 'Ledipasvir (acetone)', '1441674-54-9']	888.413438	6.819980000000006	both	mcedrug	pluskal_fda_drugs_5005_N16_id
PIPAJLPNWZMYQA-RYTJFDOTSA-N	PIPAJLPNWZMYQA	C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2	Methylatropine	['Methylatropine', 'Methylatropinium', 'N-Methylatropine', '31610-87-4', 'N-Methylatropinium', 'Methylatropinium ion', 'Methylatropinium cation', '80719I460H', 'Methyl atropine', '[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, (3-endo)-', '.Eumydrin', '(+-)-N-Methylatropine', 'Oprea1_273790', 'METHYLATROPINE [WHO-DD]', 'CHEMBL1187724', 'DTXSID5046932', '(+/-)-N-METHYLATROPINE', 'UNII-80719I460H', 'DB13833', 'NS00117932', 'Q27269116', 'HOMATROPINE METHYLBROMIDE IMPURITY E [EP IMPURITY]', '8-AZONIABICYCLO(3.2.1)OCTANE, 3-(3-HYDROXY-1-OXO-2- PHENYLPROPOXY)-8,8-DIMETHYL-, (3-ENDO)-', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, endo-(+-)-', 'Methylatropine bromide', 'ATROPINE METHYL BROMIDE', 'Atropine methobromide', '2870-71-5', 'Atropine methylbromide', 'N-Methylatropine bromide', 'Atropine methyl (bromide)', 'Mintussin', 'Atropine methylbromide [JAN]', '63IFT0IX9N', 'Mydriasin', 'DTXSID2045103', 'Methylatropinium bromide', '8-Methylatropinium bromide', 'Atropine methylbromide (JAN)', 'NSC-61810', 'endo-3-((3-Hydroxy-2-phenylpropanoyl)oxy)-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide', 'Methylatropini bromidum', 'Atropinum methylobromatum', 'Methylatropinium bromidum', 'N-Methylatropinium bromide', 'UNII-63IFT0IX9N', 'Methylatropine (bromure de)', 'Atropinium, 8-methyl-, bromide', 'EINECS 220-700-1', 'NSC 61810', 'Methylatropine (bromide)', 'CHEMBL2146143', 'DTXCID50819902', 'XMLNCADGRIEXPK-KUMOIWDRSA-M', 'ATROPINE METHYLBROMIDE [MI]', '(RS)-8-Methyl-3alpha-tropoyloxy-1alphaH,5alphaH-tropaniumbromid', 'Tox21_110038', 'ATROPINE METHOBROMIDE [MART.]', '3-alpha-Hydroxy-8-methyl-1-alpha,5-alpha-H-tropanium bromide (+-)tropate', 'AKOS030524312', 'ATROPINE METHYLBROMIDE [WHO-DD]', 'NCGC00013725-01', 'MS-26314', 'CAS-2870-71-5', 'HY-112076', 'METHYLATROPINE BROMIDE [EP IMPURITY]', 'CS-0043286', 'D03814', 'G12120', 'Q27263618', '3alpha-Hydroxy-8-methyl-1alphaH,5alphaH-tropanium bromide', '3.ALPHA.-HYDROXY-8-METHYL-1AH,5AH-TROPANIUM BROMIDE', '1-alpha-H,5-alpha-H-Tropanium, 3-alpha-hydroxy-8-methyl-, bromide, (+-)-tropate (ester)', '1alphaH,5alphaH-Tropanium, 3alpha-hydroxy-8-methyl-, bromide, (+-)-tropate', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide (1:1), (3-endo)-', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, (3-endo)-', '8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, endo-(+-)-', 'Methylatropine', 'Atropine methyl (bromide)', '2870-71-5']	304.19072	2.02079	positive	mcedrug	pluskal_fda_drugs_5005_N16_id
IVBHGBMCVLDMKU-GXNBUGAJSA-N	IVBHGBMCVLDMKU	CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O	piperacillin	['piperacillin', '61477-96-1', 'Pipracil', 'Piperacillin anhydrous', 'Pipercillin', 'Piperacilline', 'Piperacillin [INN]', 'PIPC', 'Piperacillina', 'Piperacillin hydrate', 'Piperacillin (INN)', 'CHEBI:8232', '(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'CHEMBL702', '9I628532GX', '(2S,5R,6R)-6-[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Pipril', '6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid', 'Peperacillin', 'Piperacilina', 'Piperacillinum', 'Peracin', 'Pipracil, Piper', '(2S,5R,6R)-6-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Peracin (TN)', 'CCRIS 7362', '59703-84-3', 'EINECS 262-811-8', 'Piperacilina [INN-Spanish]', 'Piperacilline [INN-French]', 'Piperacillinum [INN-Latin]', '1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-', 'UNII-9I628532GX', 'Pipracil,(S)', 'Prestwick0_000755', 'Prestwick1_000755', 'Prestwick2_000755', 'Prestwick3_000755', 'PIPERACILLIN [MI]', 'PIPERACILLIN [JAN]', 'Epitope ID:116652', '6-(D-(-)-alpha-(4-Ethyl-2,3-dioxo-1-piperazinecarboxamido)phenylacetamido)penicillanic acid', 'SCHEMBL33894', 'BSPBio_000770', 'PIPERACILLIN [MART.]', '(2S,5R,6R)-6-[[(2R)-[[(4-ETHYL-2,3-DIOXO-1-PIPERAZINYL)CARBONYL]AMINO]PHENYLACETYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '(2S-(2alpha,5alpha,6beta(S*)))-6-(((((4-Ethyl-2,3-dioxopiperazin-1-yl)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'BIDD:GT0167', 'PIPERACILLIN [WHO-DD]', 'PIPERACILLIN, ANHYDROUS', 'SPBio_002709', 'BPBio1_000848', 'DTXSID2023482', 'GTPL10921', 'HMS2090H19', 'HY-B1923', 'Tazocin (piperacillin + tazobactam)', 'BDBM50240426', 'MFCD00865043', 'AKOS016007827', 'DB00319', '(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)phenylacetyl)amino)-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*)))-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'AS-13671', 'CS-0013978', 'NS00009682', 'D08380', 'AB01275515-01', 'EN300-6733491', 'A868701', 'Q423787', 'Piperacillin, Antibiotic for Culture Media Use Only', 'W-105153', 'BRD-K86873305-236-03-0', 'Z2587996977', '(2S,5R,6R)-6-((R)-2-(4-ethyl-2,3-dioxopiperazine-', '(2S,5R,6R)-6-((R)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-6-[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'WPP', 'Piperacillin (sodium)', 'piperacillin', 'Piperacillin (sodium)', '59703-84-3']	517.163119	-0.2950099999999969	both	mcedrug	pluskal_fda_drugs_5005_N16_id
XIURVHNZVLADCM-IUODEOHRSA-N	XIURVHNZVLADCM	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	cephalothin	"['cephalothin', 'Cefalotin', '153-61-7', 'Cephalotin', 'Cefalothin', 'Cephalothinum', 'Cefalotina', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefalotine', 'Cefalotinum', 'Cemastin', '7-(2-Thienylacetamido)cephalosporanic acid', 'Coaxin', 'Keflin', 'Cefalotine [INN-French]', 'Cefalotinum [INN-Latin]', 'Cefalotina [INN-Spanish]', 'Averon-1', 'Cephalotin acid', '7-(Thiophene-2-acetamido)cephalosporin', '3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefalotin [INN]', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CHEBI:124991', 'MLS001048966', ""7-(2'-thienylacetamido)cephalosporanic acid"", 'DTXSID4022783', 'R72LW146E6', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R-trans)-', 'NCGC00159332-02', 'SMR000386987', 'DTXCID202783', 'C16H16N2O6S2', 'Cefalotin (BAN)', '7-(Thiophene-2-acetamido)cephalosporanic acid', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CAS-153-61-7', '7-(2-(2-Thienyl)acetylamido)cephalosporanic acid', 'HSDB 3024', 'Cefalotina fabra (TN)', 'EINECS 205-815-7', 'BRN 0945586', 'UNII-R72LW146E6', '6R-trans-3-((Acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)-oct-2-ene-2-carboxylic acid', '4kox', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7R)-', '(+-)-Cephalothin', '3-(Acetoxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '3-(Hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid acetate', 'Spectrum_000110', 'CEPHALOTHIN [MI]', 'Prestwick0_000719', 'Prestwick1_000719', 'Prestwick2_000719', 'Prestwick3_000719', 'Spectrum2_000121', 'Spectrum3_000332', 'Spectrum4_000269', 'Spectrum5_000669', 'CEPHALOTHIN [HSDB]', 'CHEMBL617', 'Epitope ID:116207', 'CEPHALOTHIN [VANDF]', 'CEFALOTIN [WHO-DD]', 'cid_6024', 'SCHEMBL2990', 'Lopac0_000283', 'BSPBio_000937', 'BSPBio_001963', 'KBioGR_000738', 'KBioSS_000550', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-, acetate (ester)', 'DivK1c_000097', 'SPBio_000162', 'SPBio_002858', 'BPBio1_001031', 'GTPL8798', 'CEPHALOTHIN [GREEN BOOK]', 'SCHEMBL20477170', 'BDBM82898', 'HY-B1275A', 'KBio1_000097', 'KBio2_000550', 'KBio2_003118', 'KBio2_005686', 'KBio3_001183', 'NINDS_000097', 'XIURVHNZVLADCM-IUODEOHRSA-N', 'HMS2267P23', 'Tox21_111579', 'MFCD00242614', 's5294', 'AKOS015920120', 'Tox21_111579_1', 'CCG-268605', 'CS-W008776', 'DB00456', 'GS-3577', 'SDCCGSBI-0050271.P005', '7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid', 'IDI1_000097', 'NCGC00023699-09', '(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SBI-0050271.P004', '7-(2-thienylacetamido) cephalosporanic acid', '7-(2-thienylacetamido)-cephalosporanic acid', 'C2769', 'NS00126621', 'C-2484', 'C07761', 'D07635', 'EN300-267043', 'A809447', 'Cephalothin, Antibiotic for Culture Media Use Only', 'SR-01000003118', 'Q2736126', 'SR-01000003118-3', 'BRD-K28210218-236-05-7', 'Z1741977144', 'CEPHALOTHIN 7-(2-THIENYLACETAMIDO)CEPHALOSPORANIC ACID', '3-acetoxymethyl-7beta-(2-thienylacetamido) ceph-3-em-4-carboxylic acid', '3-acetoxymethyl-7beta-(2-thienylacetamido)-3-cephem-4-carboxylic acid', '3-Acetoxymethyl-7beta-(2-thienylacetamido)ceph-3-em-4-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '51098-29-4', 'CEPHALOTHIN SODIUM', '58-71-9', 'cefalotin sodium', 'Cephalothin sodium salt', 'Sodium cephalothin', 'Sodium cefalotin', 'Sodium cephalotin', 'Seffin', 'Cefalotina sodica', 'Cefalothine', 'Cet Injektionsfl', 'Tokiosarl Ampullen', 'Cephalothin (sodium)', 'Keflin In Plastic Container', 'Lovvalline Injektionsfl', 'Lilly 38253', 'Keflin N Injektionsflaschen', 'UNII-C22G6EYP8B', 'EINECS 200-394-6', 'C22G6EYP8B', 'CHEBI:3542', '7-(Thiophene-2-acetamido)cephalosporanic acid sodium salt', 'CEPHALOTHIN SODIUM W/ DEXTROSE IN PLASTIC CONTAINER', 'Sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'NSC-756667', 'CEPHALOTHIN SODIUM W/ SODIUM CHLORIDE IN PLASTIC CONTAINER', 'Cephalothin sodium [USAN:USP]', 'DTXSID30891362', 'MFCD00072025', '7-(2-Thienylacetamido)cephalosporanic acid sodium salt', 'NSC 756667', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, monosodium salt, (6R-trans)-', 'Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate (ester)', 'Toricelocin', 'Ceporacin', 'Cepovenin', 'Lospoven', 'Microtin', 'Synclotin', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, monosodium salt, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-, acetate, monosodium salt', 'Cephalothin sodium (USAN:USP)', 'Cephalotin sodium salt', 'CEFALOTIN SODIUM (MART.)', 'CEFALOTIN SODIUM [MART.]', 'MLS000069577', 'CEFALOTIN SODIUM (EP IMPURITY)', 'CEFALOTIN SODIUM [EP IMPURITY]', 'CEFALOTIN SODIUM (EP MONOGRAPH)', 'CEFALOTIN SODIUM [EP MONOGRAPH]', 'Cephalothin sodium [USAN]', 'Cefalotina sodica [Spanish]', 'CEPHALOTHIN SODIUM (USP IMPURITY)', 'CEPHALOTHIN SODIUM [USP IMPURITY]', 'CEPHALOTHIN SODIUM (USP MONOGRAPH)', 'CEPHALOTHIN SODIUM [USP MONOGRAPH]', 'Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate', 'SODIUM (6R,7R)-3-(ACETOXYMETHYL)-8-OXO-7-((2-THIENYLACETYL)AMINO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE', 'sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'SMR000058777', 'Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate acetate (ester)', 'sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Prestwick_971', 'Keflin (TN)', 'sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Cephalothin sodium (USP)', 'Cefalotin sodium (JP17)', 'Cefalothin sodium salt,(S)', 'CHEMBL1632', 'SCHEMBL148785', 'SPECTRUM1500166', 'CEFALOTIN SODIUM [JAN]', 'HMS500E19', 'CEFALOTIN SODIUM [WHO-DD]', '7-(THIOPHENE-2-ACETAMIDO)CEPHALOSPORANIC ACID SODIUM', 'CEPHALOTHIN SODIUM [VANDF]', 'DTXCID201030513', 'HMS1570O19', 'HMS1920K11', 'HMS2091A14', 'HMS2097O19', 'HMS3260J08', 'HMS3714O19', 'HY-B1275', 'Cephalothin sodium, Cefalotin sodium', 'Tox21_500283', 'CCG-38923', 'CEPHALOTHIN SODIUM SALT [MI]', 's4594', 'AKOS015896088', 'Cefalotin for impurity B identification', 'CS-4850', 'KS-1135', 'LP00283', 'CEPHALOTHIN SODIUM [ORANGE BOOK]', 'NCGC00093737-01', 'NCGC00260968-01', 'AC-15529', 'Cephalothin sodium salt, 96.0-101.0%', 'EU-0100283', 'C 4520', 'C-2720', 'C08100', 'D00907', 'EN300-268484', 'Cephalothin sodium w/dextrose in plastic container', 'Q27106126', 'Cephalothin sodium w/sodium chloride in plastic container', 'Cephalothin sodium salt, BioReagent, suitable for cell culture', 'Cephalotin sodium salt, Antibiotic for Culture Media Use Only', 'Cefalotin sodium, European Pharmacopoeia (EP) Reference Standard', 'Cephalothin sodium, United States Pharmacopeia (USP) Reference Standard', 'sodium 7beta-(2-thienylacetamido)-3-acetoxymethyl-3-cephem-4-carboxylate', 'Cefalotin for impurity B identification, European Pharmacopoeia (EP) Reference Standard', 'sodium (6R, 7R)-3-acetoxymethyl-7-(thien-2-ylacetamido)ceph-3-em-4-carboxylate', 'sodium (6R,7R)-3-acetoxymethyl-7-(thien-2-ylacetamido)ceph-3-em-4-carboxylate', '(6R,7R)-3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE SODIUM', 'cephalothin', 'Cephalothin (sodium)', '58-71-9']"	396.044978	0.5375900000000007	missing	mcedrug	pluskal_fda_drugs_5005_N16_id
MTCUAOILFDZKCO-UHFFFAOYSA-N	MTCUAOILFDZKCO	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	decamethonium	"['decamethonium', 'Decamethonum', 'DECAMETHONIUM ION', '156-74-1', 'Decamethonium cation', '(DM)Br2', ""N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium"", 'trimethyl-[10-(trimethylazaniumyl)decyl]azanium', 'C1CG1S3T2W', ""1,10-Decanediaminium, N,N,N,N',N',N'-hexamethyl-"", 'CHEBI:41934', 'decamethylenebis(trimethylammonium)', ""N,N,N,N',N',N'-hexamethyl-1,10-decanediaminium"", 'N1,N1,N1,N10,N10,N10-hexamethyldecane-1,10-diaminium', 'CHEMBL1134', 'NSC27268', 'HSDB 3221', 'NCGC00163237-01', 'CAS-541-22-0', 'Lopac-D-1260', 'Ammonium, decamethylenebis(trimethyl-', 'UNII-C1CG1S3T2W', 'BRN 1774794', 'Syncurine (*dibromide salt*)', 'C 10 (VAN) (*dibromide salt*)', 'Prestwick0_000968', 'Prestwick1_000968', 'Prestwick2_000968', 'Prestwick3_000968', 'bmse000719', 'CHEMBL1190', 'DECAMETHONIUM [HSDB]', 'Lopac0_000385', 'BSPBio_000975', 'SCHEMBL238400', 'SPBio_002896', 'DECAMETHONIUM [WHO-DD]', 'BPBio1_001073', 'DTXSID5048394', 'MTCUAOILFDZKCO-UHFFFAOYSA-N', 'HMS2089A18', 'BDBM50060582', 'AKOS015913756', 'CCG-204479', 'DB01245', 'NCGC00015323-01', 'NCGC00015323-02', 'NCGC00015323-03', 'NCGC00015323-04', 'NCGC00015323-05', 'NCGC00015323-06', 'NCGC00015323-07', 'NCGC00015323-08', 'NCGC00015323-09', 'NCGC00015323-21', 'NCGC00022291-03', 'SBI-0050372.P002', 'AB00382965', 'NS00068562', '1,10-Bis(trimethyl ammonium)decane dibromide', 'trimethyl[10-(trimethylazaniumyl)decyl]azanium', 'trimethyl-[10-(trimethylammonio)decyl]ammonium', '1,10-bis-(trimethyl ammonium) decane dibromide', 'AB00382965-13', 'AB00382965_14', 'AB00382965_15', 'L001318', 'Q3704458', ""N,N,N'''',N''''-Tetramethyl-decane-1,10-diammonium; dibromide"", ""N,N,N,N'''',N'''',N''''-Hexamethyldecane-1,10-diammoniumdibromide"", 'InChI=1/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+', 'Decamethonium (Bromide)', '541-22-0', 'decamethonium', 'Decamethonium (Bromide)', '541-22-0']"	258.302402	3.5196000000000023	missing	mcedrug	pluskal_fda_drugs_5005_N16_id
RGHNJXZEOKUKBD-SQOUGZDYSA-N	RGHNJXZEOKUKBD	O=C(O)C(O)C(O)C(O)C(O)CO	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	gluconic acid	['gluconic acid', 'D-gluconic acid', '526-95-4', 'dextronic acid', 'maltonic acid', 'Glycogenic acid', '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid', 'Glosanto', 'Pentahydroxycaproic acid', 'gluconate', 'Gluconic acid, D-', 'D-Gluco-hexonic acid', 'Glyconic acid', 'Gluconic acid (VAN)', '133-42-6', 'HSDB 487', 'D-Gluconsaeure', 'D-Glukonsaeure', 'BRN 1726055', 'EINECS 208-401-4', 'UNII-R4R8J0Q44B', 'NSC 77381', 'R4R8J0Q44B', 'DTXSID8027169', 'CHEBI:33198', '2,3,4,5,6-Pentahydroxyhexanoic acid', 'GLUCONAL GA-50', 'Hexonic acid', 'DTXCID307169', 'INS NO.574', 'DTXSID8042000', 'INS-574', 'EC 208-401-4', '4-03-00-01255 (Beilstein Handbook Reference)', 'Dextronate', 'Glycogenate', 'Glyconate', 'Maltonate', 'NSC-77381', '157663-13-3', 'E-574', '124423-64-9', 'GCO', 'GLUCONIC ACID (MART.)', 'GLUCONIC ACID [MART.]', 'AMMONIUM GLUCONATE', '2,3,4,5,6-pentahydroxyhexanoate', '19222-41-4', 'NSC77381', 'sodium-gluconate', 'ketogluconic acid', 'D-?Gluconic acid', 'Pentahydroxycaproate', 'SCHEMBL971', 'bmse000084', 'GLUCONIC ACID [MI]', 'Pesticide Code: 000104', 'GLUCONIC ACID [HSDB]', 'GLUCONIC ACID [INCI]', 'GLUCONIC ACID [VANDF]', 'CHEMBL464345', 'D-Gluconic acid 50% in water', 'GLUCONIC ACID [WHO-DD]', 'CHEBI:24266', 'RGHNJXZEOKUKBD-SQOUGZDYSA-N', 'DTXCID201012074', 'D-Gluconic Acid (50% in Water)', 'GluconicAcid(containsGluconolactone)', 'HY-Y0569', '2,3,4,5,6-pentahydroxy-hexanoate', 'Tox21_202745', 'MFCD00004240', 's3595', '2,3,4,5,6-Pentahydroxycaproic acid', 'AKOS015895892', 'DB13180', '2,3,4,5,6-pentahydroxy-hexanoic acid', 'Gluconic Acid (contains Gluconolactone)', 'NCGC00260293-01', 'CAS-526-95-4', 'E574', 'CS-0015343', 'G0036', 'NS00008847', '2,3,4,5,6-Pentahydroxycaproic acid solution', 'C00257', 'D70789', 'EN300-7392806', 'Q407569', 'W-109086', '6E52B5FC-5676-4139-977A-4D643EDDB159', 'potassium gluconate', '299-27-4', 'Potassium D-gluconate', 'Gluconic acid potassium salt', 'D-Gluconic acid, monopotassium salt', 'D-Gluconic acid potassium salt', 'potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate', 'Monopotassium D-gluconate', 'D-Gluconic acid, potassium salt', 'HSDB 3165', 'Kali gluconicum', '12H3K5QKN9', 'INS NO.577', 'Potassuril', 'DTXSID7029617', 'INS-577', 'Kaon elixir', 'MFCD00064211', 'Katorin', 'Potalium', 'Potasoral', 'Sirokal', 'Kaon', 'Kalium-beta', 'E-577', 'Gluconsan K', 'Kalium Gluconate', 'Potassiumgluconate', 'K-Iao', '2,3,4,5,6-Pentahydroxycaproic acid potassium salt', 'PotassiumD-gluconate', 'Gluconic acid, monopotassium salt', 'EINECS 206-074-2', 'UNII-12H3K5QKN9', 'C6H11KO7', 'Potassium gluconate [USP:JAN]', 'EINECS 252-355-8', 'Gluconsan-K (TN)', 'Gluconic acid, monopotassium salt, D-', 'D-Gluconic acid, potassium salt (1:?)', 'EC 206-074-2', 'SCHEMBL40567', 'DTXCID209617', 'Potassium gluconate (JAN/USP)', 'CHEMBL2106978', 'Potassium D-gluconate, >=99%', 'CHEBI:32032', 'HY-Y0569C', 'POTASSIUM GLUCONATE [FCC]', 'POTASSIUM GLUCONATE [JAN]', 'POTASSIUM GLUCONATE [HSDB]', 'POTASSIUM GLUCONATE [INCI]', 'POTASSIUM GLUCONATE [VANDF]', 'POTASSIUM GLUCONATE [MART.]', 'Tox21_202774', 'POTASSIUM GLUCONATE [USP-RS]', 'POTASSIUM GLUCONATE [WHO-DD]', 'AKOS000277995', 'DB13620', 'NCGC00260321-01', 'AC-15968', 'AS-83530', 'CAS-299-27-4', 'GLUCONIC ACID POTASSIUM SALT [MI]', 'POTASSIUM GLUCONATE [USP MONOGRAPH]', 'CS-0108842', 'G0040', 'NS00079405', 'D01298', 'EN300-8659817', 'A876352', 'Q1122870', 'W-202242', 'Potassium gluconate, meets USP testing specifications, anhydrous', 'potassium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate', 'D-Gluconic acid monopotassium salt; Gluconic acid potassium salt;', 'Potassium gluconate, United States Pharmacopeia (USP) Reference Standard', 'Potassium gluconate, Pharmaceutical Secondary Standard; Certified Reference Material', 'gluconic acid', 'Potassium Gluconate', '299-27-4']	196.058303	-3.4931000000000005	negative	mcedrug	pluskal_fda_drugs_5005_N16_id
SLAYUXIURFNXPG-CRAIPNDOSA-N	SLAYUXIURFNXPG	NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12	NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12	CEFORANIDE	['CEFORANIDE', '60925-61-3', 'Precef', 'Ceforanido', 'Ceforanidum', 'Ceforanidum [INN-Latin]', 'Ceforanido [INN-Spanish]', 'BL-S786', '(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'UNII-8M1YF8951V', 'CHEBI:3495', 'DTXSID1022760', '8M1YF8951V', '(6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-(o-(Aminomethyl)phenylacetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid', 'NSC-760049', 'DTXCID402760', '(6R,7R)-7-(2-(alpha-Amino-o-tolyl)acetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'Ceforanide [USAN:USP:INN:BAN]', 'NSC 760049', '(6R-trans)-7-(((2-(Aminomethyl)phenyl)acetyl)amino)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-(aminomethyl)phenyl)acetyl)amino)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-trans)-', 'Ceforanidum (INN-Latin)', 'Ceforanido (INN-Spanish)', 'CEFORANIDE (MART.)', 'CEFORANIDE [MART.]', 'CEFORANIDE (USP-RS)', 'CEFORANIDE [USP-RS]', '7-[O-(aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic acid', '7beta-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid', 'CEFORANIDE (USP IMPURITY)', 'CEFORANIDE [USP IMPURITY]', 'Ceforanide (USAN:USP:INN:BAN)', 'BL-S 786', '(6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Precef (TN)', 'Ceforanide (USP/INN)', 'SR-01000872614', 'cefaronide', 'ceforanida', 'NCGC00016897-01', '(6R,7R)-7-(((2-(aminomethyl)phenyl)acetyl)amino)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)sulfanyl)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((2-(2-(aminomethyl)phenyl)acetyl)amino)-3-((1-(carboxymethyl)tetrazol-5-yl)sulfanylmethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[2-(alpha-Amino-O-tolyl)acetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7beta-(2-(aminomethyl)phenyl)acetamido-3-((1-(carboxymethyl)-1H-tetrazol-5-yl)sulfanyl)methyl-3,4-didehydrocepham-4-carboxylic acid', 'CAS-60925-61-3', 'CEFORANIDE [MI]', 'CEFORANIDE [INN]', 'Prestwick0_000470', 'Prestwick1_000470', 'Prestwick2_000470', 'Prestwick3_000470', 'CEFORANIDE [USAN]', 'CEFORANIDE [VANDF]', 'CEFORANIDE(200MG)', 'CEFORANIDE [WHO-DD]', 'BSPBio_000580', 'SCHEMBL122072', 'SPBio_002519', 'BPBio1_000638', 'CEFORANIDE [ORANGE BOOK]', 'CHEMBL1201046', 'GTPL12218', 'J01DC11', 'HMS1569M22', 'HMS2096M22', 'HMS3713M22', '(6R,7R)-7-(2-(2-(Aminomethyl)phenyl)acetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'HY-B1297', 'Tox21_110670', 'AKOS027427040', 'CCG-220470', 'DB00923', 'NCGC00179514-05', '(6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]thio}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'AS-15783', 'AB00513845', 'CS-0013066', 'NS00011575', 'S5081', 'C06884', 'D00259', 'D81832', 'EN300-7408761', 'A913663', 'Q5057287', 'SR-01000872614-2', 'SR-01000872614-3', 'BRD-K37848908-001-03-1', '(6R,7R)-7-(2-(2-(Aminomethyl)phenyl)acetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid', '7-(alpha-(2-aminomethylphenyl)acetamido)-3-((1-carboxymethyltetrazol-5-ylthio)methyl)-3-cephem-4-carboxylic acid', '7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CEFORANIDE', 'Ceforanide', '60925-61-3']	519.099473	-0.9276299999999968	both	mcedrug	pluskal_fda_drugs_5005_N17_id
SVOQIEJWJCQGDQ-UHFFFAOYSA-N	SVOQIEJWJCQGDQ	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1	Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1	Eltrombopag	"['Eltrombopag', '496775-61-2', ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'SB497115', 'Eltrombopag [INN]', 'SB 497115', 'SB-497115', 'UNII-S56D65XJ9G', '(ZE)-Eltrombopag', 'Eltrombopag free base', 'CHEMBL461101', 'S56D65XJ9G', ""3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'DTXSID5057753', 'CHEBI:85010', 'Eltrombopag (SB-497115-GR)', '496775-61-2 (free base)', '1807882-48-9', '376591-99-0', 'NCGC00274067-01', ""(1,1'-Biphenyl)-3-carboxylic acid, 3'-((2Z)-(1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene)hydrazino)-2'-hydroxy-"", ""3'-{2-[(4E)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'AMG531', 'HSDB 8212', ""3'-((2Z)-2-(1-(3,4-DIMETHYLPHENYL)-3-METHYL-5-OXO-1,5-DIHYDRO-4H-PYRAZOL-4-YLIDENE)DIAZANYL)-2'-HYDROXYBIPHENYL-3-CARBOXYLIC ACID"", ""3'-{(2z)-2-(1-[3,4-dimethylphenyl]-3-methyl-5-oxo-1,5-dihydro-4h-pyrazol-4-ylidene)diazanyl}-2'-hydroxybiphenyl-3-carboxylic acid"", 'Eltrombopag- Bio-X', 'ELTROMBOPAG [MI]', 'SB-497 115', 'ELTROMBOPAG [VANDF]', 'ELTROMBOPAG [MART.]', 'SCHEMBL18910', 'ELTROMBOPAG [WHO-DD]', ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,"", 'MLS006010024', 'SCHEMBL164270', 'SCHEMBL211081', 'SCHEMBL211082', 'ELTROMBOPAG [EMA EPAR]', 'CHEMBL478463', 'GTPL6961', 'CHEMBL3186485', 'DTXCID6031542', 'SCHEMBL26684256', 'EX-A443', 'XDXWLKQMMKQXPV-QYQHSDTDSA-N', 'XDXWLKQMMKQXPV-UHFFFAOYSA-N', 'BCPP000243', 'HMS3655B14', 'HMS3743O17', 'AMY10836', 'BCP01884', 'Tox21_113965', 'BDBM50248106', 'MFCD20926253', 's4502', 'AKOS015920246', 'AKOS026750537', 'AKOS030524935', 'AKOS037515498', 'BCP9000641', 'CCG-269152', 'CS-1565', 'DB06210', 'EX-7216', 'SB19101', 'NCGC00274067-02', '3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid', 'AS-19180', 'AS-35176', 'BE164406', 'HY-15306', 'SMR004701208', 'CAS-496775-61-2', 'FT-0660417', 'NS00031938', 'SW219608-1', 'SB-497115-GR;SB497115', 'A25156', 'C75316', 'EN300-260743', 'AB01274808-01', 'AB01274808_02', 'EN300-1709152', 'EN300-23586760', 'Q411588', 'Z2568748600', ""(1,1'-BIPHENYL)-3-CARBOXYLIC ACID, 3'-(2-(1-(3,4-DIMETHYLPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)DIAZENYL)-2'-HYDROXY-"", ""(E)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""(Z)-3'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazineyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""(Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-[(2Z)- [1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazinyl}-2'-hydroxy[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", ""3'-{N'-[1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydropyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", ""3'-{N'-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid"", '3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid', '3-[(5E)-5-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]hydrazin-1-ylidene}-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[(5Z)-5-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]hydrazin-1-ylidene}-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid', '3-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2-hydroxy-[1,1-biphenyl]-3-carboxylic acid', ""SB 497115; SB497115GR;3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid"", 'Eltrombopag olamine', '496775-62-3', 'Revolade', 'Promacta', 'Eltrombopag (Olamine)', 'UNII-4U07F515LG', 'SB-497115-GR', 'EltroMbopag diethanolaMine salt', '496775-62-3 (olamine)', 'Eltrombopag (as olamine)', '4U07F515LG', 'SB-497115GR', 'Eltrombopag compd with 2-aminoethanol (1:2)', 'Eltrombopag diethanolamine salt;SB-497115GR', ""(Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxyiic acid;2-aminoethan-1-ol (1:2)"", ""2-Aminoethan-1-ol hemi((Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylate)"", ""3'-((2Z)-2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)diazanyl)-2'-hydroxybiphenyl-3-carboxylic acid compound with 2-aminoethanol (1:2)"", 'Promacta Olamine', 'Eltrombopagolamine', 'Eltrombopag olamine [USAN:JAN]', 'Promacta (TN)', 'SB 497115GR', 'SCHEMBL210183', 'AMY267', 'CHEMBL3989691', 'SCHEMBL16207741', 'SCHEMBL23458316', 'Eltrombopag olamine (JAN/USAN)', 'ELTROMBOPAG OLAMINE [JAN]', 'PLILLUUXAVKBPY-SBIAVEDLSA-N', 'ELTROMBOPAG OLAMINE [USAN]', 'BCP07055', 'ELTROMBOPAG OLAMINE [MART.]', 'ELTROMBOPAG OLAMINE [WHO-DD]', 'HY-15306A', 'MFCD22380664', 's2229', 'AKOS025396658', 'AKOS037515856', 'CCG-270074', 'CS-1566', 'SB19102', 'ELTROMBOPAG OLAMINE [ORANGE BOOK]', ""2-aminoethan-1-ol hemi((E)-3'-(2-(2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)hydrazono)-2'-oxo-2',3'-dihydro-[1,1'-biphenyl]-3-carboxylate)"", 'AC-26286', 'BS-17370', 'PD087725', 'D03978', 'A904098', 'Q27260489', 'ELTROMBOPAG COMPD WITH 2-AMINOETHANOL (1:2) [MI]', ""(1,1'-Biphenyl)-3-carboxylic acid, 3'-((2Z)-(1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene)hydrazino)-2'-hydroxy,  compound  with  2-Aminoethanol  (1:2)"", ""(1,1'-BIPHENYL)-3-CARBOXYLIC ACID, 3'-((2Z)-(1-(3,4-DIMETHYLPHENYL)-1,5-DIHYDRO-3-METHYL-5-OXO-4H-PYRAZOL-4-YLIDENE)HYDRAZINO)-2'-HYDROXY-, COMPOUND WITH 2-AMINOETHANOL (1:2)"", ""2-Aminoethanol (E)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylate"", '2-aminoethanol;3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid', ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid bis-(monoethanolamine)"", ""3'-[(2Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol4-ylidene]hydrazino]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid bis-(monoethanolamine)"", ""3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}-2'-hydroxy-3-biphenylcarboxylic acid 2-aminoethanol (1:2)"", 'Eltrombopag', 'Eltrombopag (Olamine)', '496775-62-3']"	442.164105	4.464450000000004	both	mcedrug	pluskal_fda_drugs_5005_N17_id
RGHNJXZEOKUKBD-SQOUGZDYSA-N	RGHNJXZEOKUKBD	O=C(O)C(O)C(O)C(O)C(O)CO	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	gluconic acid	['gluconic acid', 'D-gluconic acid', '526-95-4', 'dextronic acid', 'maltonic acid', 'Glycogenic acid', '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid', 'Glosanto', 'Pentahydroxycaproic acid', 'gluconate', 'Gluconic acid, D-', 'D-Gluco-hexonic acid', 'Glyconic acid', 'Gluconic acid (VAN)', '133-42-6', 'HSDB 487', 'D-Gluconsaeure', 'D-Glukonsaeure', 'BRN 1726055', 'EINECS 208-401-4', 'UNII-R4R8J0Q44B', 'NSC 77381', 'R4R8J0Q44B', 'DTXSID8027169', 'CHEBI:33198', '2,3,4,5,6-Pentahydroxyhexanoic acid', 'GLUCONAL GA-50', 'Hexonic acid', 'DTXCID307169', 'INS NO.574', 'DTXSID8042000', 'INS-574', 'EC 208-401-4', '4-03-00-01255 (Beilstein Handbook Reference)', 'Dextronate', 'Glycogenate', 'Glyconate', 'Maltonate', 'NSC-77381', '157663-13-3', 'E-574', '124423-64-9', 'GCO', 'GLUCONIC ACID (MART.)', 'GLUCONIC ACID [MART.]', 'AMMONIUM GLUCONATE', '2,3,4,5,6-pentahydroxyhexanoate', '19222-41-4', 'NSC77381', 'sodium-gluconate', 'ketogluconic acid', 'D-?Gluconic acid', 'Pentahydroxycaproate', 'SCHEMBL971', 'bmse000084', 'GLUCONIC ACID [MI]', 'Pesticide Code: 000104', 'GLUCONIC ACID [HSDB]', 'GLUCONIC ACID [INCI]', 'GLUCONIC ACID [VANDF]', 'CHEMBL464345', 'D-Gluconic acid 50% in water', 'GLUCONIC ACID [WHO-DD]', 'CHEBI:24266', 'RGHNJXZEOKUKBD-SQOUGZDYSA-N', 'DTXCID201012074', 'D-Gluconic Acid (50% in Water)', 'GluconicAcid(containsGluconolactone)', 'HY-Y0569', '2,3,4,5,6-pentahydroxy-hexanoate', 'Tox21_202745', 'MFCD00004240', 's3595', '2,3,4,5,6-Pentahydroxycaproic acid', 'AKOS015895892', 'DB13180', '2,3,4,5,6-pentahydroxy-hexanoic acid', 'Gluconic Acid (contains Gluconolactone)', 'NCGC00260293-01', 'CAS-526-95-4', 'E574', 'CS-0015343', 'G0036', 'NS00008847', '2,3,4,5,6-Pentahydroxycaproic acid solution', 'C00257', 'D70789', 'EN300-7392806', 'Q407569', 'W-109086', '6E52B5FC-5676-4139-977A-4D643EDDB159', 'Gluconate (Calcium)', '299-28-5', 'gluconic acid', 'Gluconate (Calcium)', '299-28-5']	196.058303	-3.4931000000000005	missing	mcedrug	pluskal_fda_drugs_5005_N17_id
PFGWGEPQIUAZME-NXSMLHPHSA-N	PFGWGEPQIUAZME	CNCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(C)C(=O)O)C(C)C)C(C)C	CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C	Saralasin	['Saralasin', '34273-10-4', 'Sar-Arg-Val-Tyr-Val-His-Pro-Ala', 'CHEMBL938', 'DTXSID2046549', '(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid', '(Sar1,Val5,Ala8)-Angiotensin II', 'Saralasina', 'Saralasine', 'Saralasinum', 'Saralasinum [INN-Latin]', 'Saralasin [INN:BAN]', 'Saralasine [INN-French]', 'Saralasina [INN-Spanish]', 'UNII-H2AFV2HE66', 'NCGC00166135-01', 'Angiotensin II, 1-(N-methylglycine)-5-L-valine-8-L-alanine-', 'SCHEMBL23', 'H2AFV2HE66', '1-Sar-8-Ala-angiotensin II', 'DTXCID0026549', 'CHEBI:135894', '(1-(N-Methylglycin) 5-L-valin, 8-L-alanin)angiotensin II', 'HY-P0205', 'Tox21_112332', 'BDBM50009338', 'BDBM50229504', 'AKOS024456428', 'DB06763', 'NCGC00167316-01', 'N-(1-(N-(N-(N-(N-(N2-(N-methylglycly)-L-arginyl)-L-valyl)-L-tyrosyl)-L-valyl)-L-histidyl)-L-prolyl)-L-alanine', 'CAS-34273-10-4', 'CS-0021297', 'NS00073478', 'Sar-Arg-Val-Tyr-Val-His-Pro-Ala (sarlasin)', '[Sar1-Arg2-Val3-Tyr4-Val5-His6-Pro7-Ala8]', 'Q410298', '(S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-4-yl)methyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9,15-diisopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid', '(S)-2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-((S)-5-(diaminomethyleneamino)-2-(2-(methylamino)acetamido)pentanamido)-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-5-carboxamido)propanoic acid', '60173-70-8', 'Saralasin (TFA)', 'Saralasin', 'Saralasin (TFA)', None]	911.497735	-3.082030000000006	both	mcedrug	pluskal_fda_drugs_5005_N17_id
TVURRHSHRRELCG-UHFFFAOYSA-N	TVURRHSHRRELCG	Oc1ccc(C2CNCCc3c(Cl)c(O)c(O)cc32)cc1	Oc1ccc(C2CNCCc3c(Cl)c(O)c(O)cc32)cc1	fenoldopam	['fenoldopam', '67227-56-9', 'Fenoldopamum', 'Fenoldopamum [Latin]', 'Carlacor', 'SKF 82526', '9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol', 'INU8H2KAWG', 'UNII-INU8H2KAWG', 'Fenoldopam (INN)', 'CHEBI:5002', 'DTXSID0043896', '6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol', '1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-', 'DTXCID8023896', 'Fenoldopamum (Latin)', 'SK-82526-J', 'NCGC00015444-04', 'FENOLDOPAM [INN]', 'Fenoldopam [INN:BAN]', 'MLS001401388', 'Carlacor (TN)', 'SK&F-82526', 'CAS-67227-56-9', 'SMR000469190', 'FENOLDOPAM [MI]', 'FENOLDOPAM [VANDF]', 'Biomol-NT_000042', 'CHEMBL588', 'C07693', 'FENOLDOPAM [WHO-DD]', 'Lopac0_000556', 'SCHEMBL34250', 'GTPL939', 'cid_49659', 'BPBio1_001265', 'SCHEMBL13287212', 'BDBM60917', 'C01CA19', 'HMS2090G16', 'HMS3715H14', 'HMS3742O09', 'HY-B0735', 'Tox21_110152', 'PDSP1_001661', 'PDSP2_001645', 'AKOS015906543', 'Tox21_110152_1', 'CCG-204646', 'DB00800', 'SDCCGSBI-0050539.P002', 'NCGC00015444-03', 'NCGC00015444-05', 'NCGC00015444-06', 'NCGC00015444-07', 'NCGC00015444-17', 'NCGC00025246-02', 'NCGC00025246-03', 'SK-82526', 'FT-0641107', 'NS00014332', 'D07946', 'EN300-119508', 'AB00698256-13', 'AB00698256-15', 'AB00698256_16', 'L000254', 'Q2357007', 'BRD-A50684349-001-01-5', 'BRD-A50684349-003-01-1', '9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;mesylic acid', '1092382-99-4', '9-chloranyl-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;methanesulfonic acid', 'Fenoldopam (mesylate)', '67227-57-0', 'fenoldopam', 'Fenoldopam (mesylate)', '67227-57-0']	305.081871	1.18304	both	mcedrug	pluskal_fda_drugs_5005_N17_id
GOTYRUGSSMKFNF-UHFFFAOYSA-N	GOTYRUGSSMKFNF	Nc1c2CN(C3CCC(=O)NC3=O)C(=O)c2ccc1	Nc1c2CN(C3CCC(=O)NC3=O)C(=O)c2ccc1	Lenalidomide	['Lenalidomide', '191732-72-6', 'Revlimid', 'Revimid', '3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione', 'CC-5013', 'CDC 501', 'CDC-501', 'Lenalidomide (CC-5013)', '3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', 'IMiD3', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-', 'CC 5013', '3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione', 'Lenadoamide', 'NSC-747972', 'UNII-F0P408N6V4', 'DTXSID8046664', 'CHEBI:63791', 'ENMD 0997', 'HSDB 8220', 'C13H13N3O3', 'F0P408N6V4', 'SYP-1512', 'Revlimid (TN)', '(3S)-3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', '1-oxo-2-(2,6-dioxopiperidin-3-yl)-4-aminoisoindoline', 'DTXCID6026664', 'MFCD07772307', 'NSC 747972', 'NCGC00167491-01', 'Lenalidomide [USAN]', '3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione', 'LENALIDOMIDE (MART.)', 'LENALIDOMIDE [MART.]', 'Revlimid (lenalidomide)', '3-(4-Amino-1-oxo-1,3-dihydro-isoindol-2-yl)-piperidine-2,6-dione', 'IMiD3 cpd', 'CAS-191732-72-6', 'Lenalidomide (USAN/INN)', 'lenalidomidum', 'Lenalidomida', 'Lenalidomide [USAN:INN:BAN]', 'ENMD-0997', 'IMID-5013', 'CDC-5013', '443912-14-9', 'LENALIDOMIDE [MI]', 'LENALIDOMIDE [INN]', 'LENALIDOMIDE [JAN]', 'CHEMBL848', 'Revlimid (TN) (Celgene)', 'LENALIDOMIDE [VANDF]', 'SCHEMBL32978', 'MLS003899194', 'LENALIDOMIDE [WHO-DD]', 'GTPL7331', 'SCHEMBL1980410', 'LENALIDOMIDE [EMA EPAR]', '3-(4-Amino-1-oxo-2-isoindolinyl)piperidine-2,6-dione', 'SCHEMBL26646478', 'BDBM65454', 'L04AX04', 'GOTYRUGSSMKFNF-UHFFFAOYSA-N', '3-(7-Amino-3-oxo-1H-isoindol-2-yl)-piperidine-2,6-dione', 'BCPP000186', 'HMS3654G07', 'HMS3674C05', 'LENALIDOMIDE [ORANGE BOOK]', 'BCP01390', 'HY-A0003', 'Revlimid, Lenalidomide, CC-5013', 'Tox21_112492', 'AC-914', 'NSC703813', 'NSC747972', 's1029', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H- isoindol-2-yl)-', 'AKOS005146276', 'AKOS005174869', 'Tox21_112492_1', 'BCP9000847', 'CCG-264781', 'CS-0125', 'DB00480', 'KS-1207', 'SB66166', 'NCGC00167491-02', 'NCGC00167491-03', 'NCGC00167491-04', 'BL164614', 'BP-27972', 'SMR002529986', 'SY047646', 'AM20050439', 'FT-0659651', 'FT-0670758', 'FT-0670759', 'NS00003666', 'SW218084-2', 'D04687', 'EN300-118706', 'AB01273975-01', 'AB01273975-02', 'AB01273975_03', 'Q425681', 'SR-01000883999', 'Q-101410', 'SR-01000883999-1', '1-Oxo-4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole', 'Z1515385074', '2, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-', '3-(4-amino-1,3-dihydro-1-oxo-2h-isoindol-2-yl)-2,6-piperidinedione', '3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-dioxopiperidine', '3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-piperidinedione', '(3RS)-3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', '4-amino-2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one', 'Lenalidomide', 'Lenalidomide', '191732-72-6']	259.095691	-0.4602299999999997	both	mcedrug	pluskal_fda_drugs_5005_N17_id
PBAPPPCECJKMCM-IBGZPJMESA-N	PBAPPPCECJKMCM	Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1	Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1	Mirabegron	"['Mirabegron', '223673-61-8', 'Myrbetriq', 'Betanis', 'Betmiga', 'YM-178', 'YM178', 'Mirabegron (YM178)', 'YM 178', 'UNII-MVR3JL3B2V', 'MVR3JL3B2V', '2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide', 'CHEBI:65349', '2-Amino-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-thiazoleacetamide', 'MIRABEGRON (MART.)', 'MIRABEGRON [MART.]', '(R)-2-(2-aminothiazol-4-yl)-N-(4-(2-((2-hydroxy-2-phenylethyl)amino)ethyl)phenyl)acetamide', ""2-(2-Aminothiazol-4-yl)-4'-(2-((2-hydroxy-2-phenylethyl)amino)ethyl)acetanilide"", '4-Thiazoleacetamide, 2-amino-N-(4-(2-(((2R)-2-hydroxy-2-phenylethyl)amino)ethyl)phenyl)-', 'Myrbetriq (TN)', '2-(2-AMINO-1,3-THIAZOL-4-YL)-N-(4-(2-(((2R)-2-HYDROXY-2-PHENYLETHYL)AMINO)ETHYL)PHENYL)ACETAMIDE', '2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide', '2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide', 'Mirabegron [USAN:INN]', 'mirabegronum', '2-(2-AMINOTHIAZOL-4-YL)-N-(4-(2-(((2R)-2-HYDROXY-2-PHENYLETHYL)AMINO)ETHYL)PHENYL)ACETAMIDE', '2-(2-Aminothiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide', 'MIRABEGRON [MI]', 'MYRBETRIQ GRANULES', 'MIRABEGRON [INN]', 'MIRABEGRON [JAN]', 'Mirabegron (USAN/JAN)', 'MIRABEGRON [USAN]', 'MIRABEGRON [VANDF]', 'MIRABEGRON [WHO-DD]', 'SCHEMBL904788', 'GTPL7445', 'CHEMBL2095212', 'MIRABEGRON [ORANGE BOOK]', 'AMY1800', 'G04BD12', 'PBAPPPCECJKMCM-IBGZPJMESA-N', 'DTXSID101021648', 'HMS3714I09', 'HMS3885M16', 'EX-A1050', 'MFCD11100356', 's4009', 'AKOS016340341', 'CCG-268611', 'CS-0915', 'DB08893', 'KS-1398', 'NCGC00386239-01', 'HY-14773', 'NS00099356', 'SW220301-1', 'D09535', 'AB01565808_02', 'A816162', 'AR-270/43507997', 'Q3702534', 'Z1980444597', ""(R)-2-(2-aminothiazol-4-yl)-4'-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]acetanilide"", '(R)-2-(2-aminothiazol-4-yl)-N-(4-(2-(2-hydroxy-2-phenylethylamino)ethyl)phenyl)acetamide', '2-(2-AMINO-1,3-THIAZOL-4-YL)-N-(4-{2-[(2-HYDROXY-2-PHENYLETHYL)AMINO]ETHYL}PHENYL)ACETAMIDE', '2-(2-Aminothiazol-4-yl)-N-(4-(2-(((2R)-2-hydroxy-2-phenylethyl)amino)ethyl)phenyl) Acetamide', 'H6U', 'YM 178;2-(2-aminothiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenyl-ethyl]amino]ethyl]phenyl]acetamide', 'Mirabegron', 'Mirabegron', '223673-61-8']"	396.161997	1.84685	both	mcedrug	pluskal_fda_drugs_5005_N17_id
CCDHHPOGWLYHAX-SNVBAGLBSA-N	CCDHHPOGWLYHAX	Cc1ncc([N+](=O)[O-])n1CC(CN1CCOCC1)OP(=O)(O)O	Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O	Dextrorotation nimorazole phosphate ester	['Dextrorotation nimorazole phosphate ester', '1124347-33-6', '[(2R)-1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-yl] dihydrogen phosphate', 'AKOS040732959', 'CS-5060', 'dextrorotation-nimorazole-phosphate-ester', 'HY-18716', 'PD101119', 'F85287', 'Dextrorotation nimorazole phosphate ester', 'Dextrorotation nimorazole phosphate ester', '1124347-33-6']	350.099136	-0.5254999999999997	both	mcedrug	pluskal_fda_drugs_5005_N17_id
WTQYWNWRJNXDEG-UHFFFAOYSA-N	WTQYWNWRJNXDEG	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2	racanisodamine	['racanisodamine', '17659-49-3', 'anisodamine', '6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate', 'Raceanisodamine', '6-Hydroxy hyoscyamine', '6-Hydroxyhyoscyamine', '55869-99-3', '6-beta-hydroxyhyoscyamine', '(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate', 'SR-01000161872', '39459-41-1', '7b-Hydroxyhyoscyamine', '7beta-Hydroxyhyoscyamine', 'WTQYWNWRJNXDEG-UHFFFAOYSA-', 'WTQYWNWRJNXDEG-UHFFFAOYSA-N', '134355-54-7', 'BCP13929', 'BCP13930', 'HY-N2064', 'CCG-18441', 'MFCD03764601', 's5705', 'AKOS001660518', 'AKOS005388168', 'AC-3381', 'NCGC00095248-01', 'NCGC00095248-02', 'DS-19740', 'CS-0018553', 'EU-0041704', 'O11598', 'A919268', 'SR-01000161872-3', 'SR-01000161872-5', '3-Hydroxy-2-phenyl-propionic acid 6-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester', '6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl3-hydroxy-2-phenylpropanoate', '7(c)micro-hydroxyhyoscyamine;Raceanisodamine; alpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester; Tropic acid 6-hydroxy-3-tropanyl ester', 'InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3', 'racanisodamine', 'Racanisodamine', '17659-49-3']	305.162708	0.8469899999999992	positive	mcedrug	pluskal_fda_drugs_5005_N18_id
JKKFKPJIXZFSSB-CBZIJGRNSA-N	JKKFKPJIXZFSSB	CC12CCC3c4c(cc(OS(=O)(=O)O)cc4)CCC3C1CCC2=O	C[C@]12CC[C@@H]3c4c(cc(OS(=O)(=O)O)cc4)CC[C@H]3[C@@H]1CCC2=O	Estrone sulfate	['Estrone sulfate', 'Estrone sulphate', 'Premarin', '481-97-0', 'Estrone hydrogen sulfate', 'Estrone 3-sulfate', 'estrone-3-sulfate', 'estrone-3-sulphate', 'Conestoral', 'Estrone bisulfate', 'Estrone hemisulfate', 'evex', 'Hyhorin', 'Morestin', '[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate', 'Par Estro', '3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate', 'Estrone, hydrogen sulfate', 'Estrone sulfate sodium', 'QTL48N278K', 'Sodium estrone 3-sulfate', 'CHEBI:17474', '17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate', 'Estra-1,3,5 (10)-triene-17-one-3-yl-sulfate', 'Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-', 'Sodium estrone 3-monosulfate', '[3H]estrone-3-sulfate', '[3H]estrone-3-sulphate', '[3H]-estrone-3-sulphate', 'UNII-QTL48N278K', '[3H]-estrone hydrogen sulfate', 'CCRIS 9319', 'estron-3-sulfate', '[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid', 'Estrone 3-sulphate', 'EINECS 207-575-9', 'Estrogenic substances', 'CONJUGOL', 'PRICE', 'Estrone sulphate sodium', 'estrone hydrogen sulphate', 'Estrone  hydrogen sulfate', 'Prestwick0_000688', 'Prestwick1_000688', 'Prestwick2_000688', 'Prestwick3_000688', 'ESTRONE 3 SULFATE', 'Sodium estrone 3-sulphate', 'Estrone  hydrogen sulphate', 'SCHEMBL22846', 'BSPBio_000815', 'ESTRONE SULFATE [MI]', 'Sodium estrone 3-monosulphate', 'Estra-1(10),2,4-trien-17-one, 3-(sulfooxy)-', 'SPBio_002736', 'BPBio1_000897', 'CHEMBL494753', 'GTPL4748', 'GTPL4749', 'DTXSID50891501', 'ESTRADIOL METABOLITE (E1S)', 'BDBM50366524', 'LMST02010043', 'AKOS040755487', 'DB04574', 'NCGC00179418-01', 'TS-08853', 'HY-113293', 'AB00514744', 'CS-0059536', 'NS00079300', 'US-2917522', 'C02538', 'EN300-7481412', 'Q5401864', 'BRD-K51095933-231-03-2', '[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid', '438-67-5', 'Sodium estrone sulfate', 'ESTRONE SODIUM SULFATE', 'Estrone 3-sulfate sodium salt', 'Estrone sodium sulphate', 'Estrone sulfate sodium salt', 'Estrone-3-sulfate sodium salt', 'Sodium Estrone sulphate', 'Oestrone-3-sulphate sodium salt', 'Estrone sulfate (sodium)', 'Estrogenic substances (conjugated)', 'Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, sodium salt', '6K6FDA543A', 'CHEBI:8389', 'Conjugated estrogens', '17-Oxoestra-1,3,5(10)-trien-3-yl sodium sulfate', 'NSC-18313', 'sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate', 'Estrone 3-Sulfate Sodium Salt, Stabilized with TRIS', 'Sodium estrone-3-sulfate', '1,3,5(10)-ESTRATRIEN-3-OL-17-ONE SULPHATE, SODIUM SALT', 'SMR000058772', 'EINECS 207-120-4', 'NSC 18313', '1,3,5(10)-Estratrien-17-one 3-sulfate', 'UNII-6K6FDA543A', 'Conjugated estrogens: sodium estrone sulfate', 'ESTRONE3-SULFATESODIUMSALT', 'SODIUM (8R,9S,13S,14S)-13-METHYL-17-OXO-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA(A)PHENANTHREN-3-YL SULFATE', 'sodium (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl sulfate', 'sodium 17-oxoestra-1(10),2,4-trien-3-yl sulfate', 'Estrone, hydrogen sulfate, sodium salt', 'SCHEMBL4616', 'MLS000069757', 'MLS001424259', 'CHEMBL2106240', 'DTXSID00860005', 'DTXSID70881181', 'Estra-1,3,5(10)-trien-17-one 3-(Sulfooxy) Sodium Salt', 'VUCAHVBMSFIGAI-ZFINNJDLSA-M', 'HMS2052J05', 'HMS2232J23', 'DISCONTINUED. See E889070', 'MFCD00070035', 'AKOS015967195', 'ESTRONE SODIUM SULFATE [VANDF]', 'CCG-101163', 'HY-113293B', 'NC00413', 'ESTRONE SODIUM SULFATE [WHO-DD]', 'CS-0108249', 'NS00080658', 'D00312', 'G60909', 'Q4118295', 'sodium 17-oxoestra-1,3,5(10)-trien-3-yl sulfate', 'sodium [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate', 'Estrone sulfate', 'Estrone sulfate (sodium)', '438-67-5']	350.118795	2.7215700000000007	negative	mcedrug	pluskal_fda_drugs_5005_N18_id
YXSLJKQTIDHPOT-UHFFFAOYSA-N	YXSLJKQTIDHPOT	COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)cc2)cc1	COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)cc2)cc1	Atracurium	"['Atracurium', '64228-79-1', '5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate', 'Atracurium ion', 'Atracurium cation', 'UNII-2GQ1IRY63P', 'BRN 1523633', 'CHEBI:2914', '2GQ1IRY63P', 'CHEMBL1360', ""2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]"", '5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate', ""Isoquinolinium, 1,2,3,4-tetrahydro-2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-2-methyl-"", ""Isoquinolinium, 2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-"", '1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium', ""2,2'-((Pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium)"", '1-((3,4-dimethoxyphenyl)methyl)-2-(3-((5-((3-(1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl)oxy)pentyl)oxy)-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium', ""2,2'-(pentane-1,5-diylbis(oxy(3-oxopropane-3,1-diyl)))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium)"", 'Prestwick1_000005', 'Prestwick2_000005', 'Prestwick3_000005', 'BSPBio_000009', 'SPBio_001930', 'BPBio1_000011', 'GTPL9537', 'SCHEMBL7773510', 'DTXSID9043726', 'BDBM92478', 'HMS2090I21', 'BCP07109', 'HY-B0292', ""Isoquinolinium, 2,2'-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl))-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-"", 'AB00514743', 'CS-0013365', 'NS00004297', 'C07548', 'AB00514743-07', 'AB00514743_08', 'AB00514743_09', 'Q27098039', '2-(2-CARBOXYETHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-VERATRYLISOQUINOLINIUM, PENTAMETHYLENE ESTER', ""ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL"", 'Atracurium (besylate)', '64228-81-5', 'Atracurium', 'Atracurium (besylate)', '64228-81-5']"	928.507429	4.037960000000008	missing	mcedrug	pluskal_fda_drugs_5005_N18_id
RSXUEYFLDNUILS-UHFFFAOYSA-N	RSXUEYFLDNUILS	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1	N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1	163521-19-5	['163521-19-5', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylic acid', 'Vilazodone Carboxylic acid', 'Vilazodone metabolite M10', '93K783WZV4', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid', '2-Benzofurancarboxylic acid, 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-', '2-Benzofurancarboxylic acid, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-2-benzofurancarboxylic acid', '5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid', '5-{4-[4-(5-Cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxylic acid', '5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}benzofuran-2-carboxylic acid', 'RSXUEYFLDNUILS-UHFFFAOYSA-N', 'UNII-93K783WZV4', 'SCHEMBL2162650', 'DTXSID70458579', 'BCP12355', 'CS-M1885', 'HY-I0177', 'MFCD09833264', '1-[4-(5-cyanoindol-3-yl)butyl]-4-(2-carboxybenzofuran-5-yl)piperazine', 'AKOS016004184', 'CS-14419', 'FT-0705778', 'I11783', 'A882566', 'cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid', '5-(4-(4-(5-Cyano-1H-indol-3-yl)butyl)piperazin-1-yl)benzofuran-2-carboxylicacid', '163521-19-5', 'Vilazodone carboxylic acid', '163521-19-5']	442.200491	3.2273000000000014	both	mcedrug	pluskal_fda_drugs_5005_N18_id
HRNLUBSXIHFDHP-UHFFFAOYSA-N	HRNLUBSXIHFDHP	Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1	Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1	Mocetinostat	['Mocetinostat', '726169-73-9', 'MGCD0103', 'MGCD-0103', 'Peroxidase', 'MGCD 0103', 'N-(2-AMINOPHENYL)-4-([[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO]METHYL)BENZAMIDE', '9003-99-0', 'Mocetinostat (MGCD0103)', 'N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide', 'MG0103', 'MGCD0103 (Mocetinostat)', 'Mocetinostat (MGCD-0103)', 'MG 0103', 'A6GWB8T96J', 'CHEMBL272980', 'MG-0103', 'N-(2-Aminophenyl)-4-((4-pyridin-3-ylpyrimidin-2-ylamino)methyl)benzamide', '726169-73-9 (free base)', 'N-(2-aminophenyl)-4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzamide', 'N-(2-aminophenyl)-4-[[[4-(3-pyridyl)pyrimidin-2-yl]amino]methyl]benzamide', 'MFCD10565970', 'Mocetinostat (USAN/INN)', 'N-(2-aminophenyl)-4-(((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)benzamide', 'n-(2-aminophenyl)-4-[(4-pyridin-3-ylpyrimidin-2-ylamino)methyl]benzamide', 'Benzamide, N-(2-aminophenyl)-4-(((4-(3-pyridinyl)-2-pyrimidinyl)amino)methyl)-', 'Mocetinostat [USAN]', 'Mocetinostat [USAN:INN]', 'UNII-A6GWB8T96J', 'Myeloperoxidase (USAN)', 'MGCD010,3Mocetinostat', 'MOCETINOSTAT [INN]', 'MLS006010181', 'MOCETINOSTAT [WHO-DD]', 'SCHEMBL157027', 'GTPL7008', 'BDBM24624', 'CHEBI:94525', 'DTXSID80222945', 'EX-A049', 'HRNLUBSXIHFDHP-UHFFFAOYSA-N', 'BCPP000163', 'HMS3426I07', 'HMS3654K06', 'BCP01814', 'NSC760143', 's1122', 'AKOS016340325', 'BCP9000925', 'BD-0114', 'CCG-208763', 'CS-0502', 'DB11830', 'NSC-760143', 'SB16666', 'NCGC00263182-01', 'NCGC00263182-02', 'NCGC00263182-11', 'AC-30281', 'HY-12164', 'SMR004701289', 'FT-0627651', 'FT-0741876', 'NS00071043', 'SW218130-2', 'D09641', 'D09643', 'AU-004/43508107', 'Q424869', 'J-522866', 'BRD-K16485616-001-01-4', 'BRD-K16485616-001-04-8', 'N-(2-aminophenyl)-4-((4-(pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide', 'N-(2-aminophenyl)-4-({[4-(3-pyridinyl)-2-pyrimidinyl]amino}methyl)benzamide', 'N-(2-Aminophenyl)-4-([[4-(pyridin-3-yl)pyrimidin-2-yl]amino]methyl)benzamide;MGCD0103;Mocetinostat;MGCD0103(Mocetinostat)', 'Mocetinostat', 'Mocetinostat', '726169-73-9']	396.169859	2.35393	both	mcedrug	pluskal_fda_drugs_5005_N18_id
GOTYRUGSSMKFNF-UHFFFAOYSA-N	GOTYRUGSSMKFNF	Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	Lenalidomide	['Lenalidomide', '191732-72-6', 'Revlimid', 'Revimid', '3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione', 'CC-5013', 'CDC 501', 'CDC-501', 'Lenalidomide (CC-5013)', '3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', 'IMiD3', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-', 'CC 5013', '3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione', 'Lenadoamide', 'NSC-747972', 'UNII-F0P408N6V4', 'DTXSID8046664', 'CHEBI:63791', 'ENMD 0997', 'HSDB 8220', 'C13H13N3O3', 'F0P408N6V4', 'SYP-1512', 'Revlimid (TN)', '(3S)-3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', '1-oxo-2-(2,6-dioxopiperidin-3-yl)-4-aminoisoindoline', 'DTXCID6026664', 'MFCD07772307', 'NSC 747972', 'NCGC00167491-01', 'Lenalidomide [USAN]', '3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione', 'LENALIDOMIDE (MART.)', 'LENALIDOMIDE [MART.]', 'Revlimid (lenalidomide)', '3-(4-Amino-1-oxo-1,3-dihydro-isoindol-2-yl)-piperidine-2,6-dione', 'IMiD3 cpd', 'CAS-191732-72-6', 'Lenalidomide (USAN/INN)', 'lenalidomidum', 'Lenalidomida', 'Lenalidomide [USAN:INN:BAN]', 'ENMD-0997', 'IMID-5013', 'CDC-5013', '443912-14-9', 'LENALIDOMIDE [MI]', 'LENALIDOMIDE [INN]', 'LENALIDOMIDE [JAN]', 'CHEMBL848', 'Revlimid (TN) (Celgene)', 'LENALIDOMIDE [VANDF]', 'SCHEMBL32978', 'MLS003899194', 'LENALIDOMIDE [WHO-DD]', 'GTPL7331', 'SCHEMBL1980410', 'LENALIDOMIDE [EMA EPAR]', '3-(4-Amino-1-oxo-2-isoindolinyl)piperidine-2,6-dione', 'SCHEMBL26646478', 'BDBM65454', 'L04AX04', 'GOTYRUGSSMKFNF-UHFFFAOYSA-N', '3-(7-Amino-3-oxo-1H-isoindol-2-yl)-piperidine-2,6-dione', 'BCPP000186', 'HMS3654G07', 'HMS3674C05', 'LENALIDOMIDE [ORANGE BOOK]', 'BCP01390', 'HY-A0003', 'Revlimid, Lenalidomide, CC-5013', 'Tox21_112492', 'AC-914', 'NSC703813', 'NSC747972', 's1029', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H- isoindol-2-yl)-', 'AKOS005146276', 'AKOS005174869', 'Tox21_112492_1', 'BCP9000847', 'CCG-264781', 'CS-0125', 'DB00480', 'KS-1207', 'SB66166', 'NCGC00167491-02', 'NCGC00167491-03', 'NCGC00167491-04', 'BL164614', 'BP-27972', 'SMR002529986', 'SY047646', 'AM20050439', 'FT-0659651', 'FT-0670758', 'FT-0670759', 'NS00003666', 'SW218084-2', 'D04687', 'EN300-118706', 'AB01273975-01', 'AB01273975-02', 'AB01273975_03', 'Q425681', 'SR-01000883999', 'Q-101410', 'SR-01000883999-1', '1-Oxo-4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole', 'Z1515385074', '2, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-', '3-(4-amino-1,3-dihydro-1-oxo-2h-isoindol-2-yl)-2,6-piperidinedione', '3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-dioxopiperidine', '3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,6-piperidinedione', '(3RS)-3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione', '4-amino-2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one', 'Lenalidomide hemihydrate', '847871-99-2', 'Lenalidomide hydrate', 'Lenalidomide hydrate [JAN]', 'UNII-XQT0NAW8WD', 'XQT0NAW8WD', '2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-, hydrate (2:1)', '3-(4-amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione hemihydrate', '(+/-)-2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-, hydrate (2:1)', 'Lenalidomide hydrate (JAN)', '3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;hydrate', 'bis(3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione) hydrate', 'Lenalidomide (hemihydrate)', 'SCHEMBL33695', '3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione,hydrate', 'XIB87199', 'AKOS030526922', 'LENALIDOMIDE HEMIHYDRATE [WHO-DD]', 'PD038108', 'TS-08295', 'D09813', 'A914967', 'Q27293963', 'Lenalidomide', 'Lenalidomide (hemihydrate)', '847871-99-2']	259.095691	-0.4602300000000005	both	mcedrug	pluskal_fda_drugs_5005_N18_id
HSRJKNPTNIJEKV-UHFFFAOYSA-N	HSRJKNPTNIJEKV	COc1ccccc1OCC(O)CO	COc1ccccc1OCC(O)CO	guaifenesin	['guaifenesin', '93-14-1', 'Guaiphenesin', 'Guaiacol glyceryl ether', '3-(2-methoxyphenoxy)propane-1,2-diol', 'Glycerol guaiacolate', 'GLYCERYL GUAIACOLATE', 'Methphenoxydiol', 'Guaiphenesine', 'Robitussin', 'Mucinex', 'Aeronesin', 'Breonesin', 'Bronchol', 'Hustosil', 'Aresol', 'Propanosedyl', 'Calmipan', 'Cortussin', 'Dorassin', 'Flartussin', 'Guaiacuran', 'Guaiacurane', 'Guaiamar', 'Guaianesin', 'Guaiphesin', 'Myocaine', 'Myoscain', 'Creson', 'Gaiamar', 'Hytuss', 'Myocain', 'Reduton', 'Dilyn', 'Resyl', 'Glycerin guaiacolate', '3-(o-Methoxyphenoxy)-1,2-propanediol', 'Glyceryl guaiacol', 'Methoxypropanediol', 'Metossipropandiolo', 'Metfenossidiolo', 'Amonidrin', 'Glycotuss', 'Guajacuran', 'Guajamar', 'Guayanesin', 'Guiaphenesin', 'Hustodil', 'Mintosyl', 'Miocaina', 'Miocurin', 'Miorelax', 'Mucostop', 'Muskurelax', 'Myorelax', 'Myoscaine', 'Neuroton', 'Neurotone', 'Reorganin', 'Respenyl', 'Ritussin', 'Tenntuss', 'Glyceryl guaicolate', 'Glyceryl guiacolate', 'Guanar', 'Oresol', 'Oreson', 'Respil', 'Sirotol', 'Gvaja', 'Resil', 'Tolyn', 'Tulyl', 'Tulyn', 'Guaiacol glycerol ether', 'Guaiacolglicerinetere', 'Guaia-rom', 'Relaxil G', 'Relaxyl-G', 'Guaicol glyceryl ether', 'Gnaifenesin', 'Guaifenesine', 'Glyceryl guaiacyl ether', 'Guaiacyl glyceryl ether', 'Guaicol glycerine ether', 'Organidin NR', 'o-Methoxyphenyl glyceryl ether', 'Glycero-guaiacol ether', 'Guaiacol glycerin ether', 'Guaifenesinum', 'Amonidren', 'Pneumomist', '1,2-Propanediol, 3-(2-methoxyphenoxy)-', 'Trecid', 'Glycerylguaiacol', 'Glyceryl guaiacolate ether', '3-(2-Methoxyphenoxy)-1,2-propanediol', 'Glycerin monoguaiacol ether', 'Guajacol-glycerinaether', 'Glyceryl guaiacol ether', '3-o-Methoxyphenoxypropane 1:2-diol', 'Glycerol mono(2-methoxyphenyl) ether', 'Guaifenesina', 'Guaifensin', 'rac Guaifenesin', 'Actifed C', 'Guaiacolic acid, ester with glycerol', 'MY 301', 'SL-90', 'XL-90', '1,2-Propanediol, 3-(o-methoxyphenoxy)-', 'alpha-Glyceryl guaiacol ether', '1,2-Dihydroxy-3-(2-methoxyphenoxy)propane', 'alpha-Glyceryl guaiacolate ether', 'G 87', 'Glycerol-alpha-guajakolether', 'NSC-62112', 'component of Quibron', '3-(o-Methoxyphenoxy)-propanediol-1,2', 'component of Hycotuss', 'Glycerol .alpha.-guiacyl ether', '.alpha.-Glyceryl guaiacol ether', 'Glycerol .alpha.-guaiacyl ether', 'Guajacol-.alpha.-glycerin-ether', 'component of Brondecon', 'DTXSID5023114', '.alpha.-Glyceryl guaiacolate ether', 'CVT-2534', 'Glycerol .alpha.-monoguaiacol ether', 'NSC62112', 'component of Quibron Plus', 'MFCD00016873', '1,2,3-Propanetriol, ether with 2-methoxyphenol', '495W7451VQ', 'Glycerol .alpha.-(o-methoxyphenyl)ether', 'Glycerol .alpha.-(2-methoxyphenyl) ether', 'CHEBI:5551', 'component of Colrex Expectorant', 'DTXCID403114', '2-G', '2/G', 'OBREDON COMPONENT GUAIFENESIN', 'FLOWTUSS COMPONENT GUAIFENESIN', 'MUCINEX D COMPONENT GUAIFENESIN', 'GUAIFENESIN COMPONENT OF OBREDON', 'MUCINEX DM COMPONENT GUAIFENESIN', 'GUAIFENESIN COMPONENT OF FLOWTUSS', 'Guaiphenezine', 'Equicol', 'Glycodex', 'GUAIFENESIN COMPONENT OF HYCOFENIX', 'GUAIFENESIN COMPONENT OF MUCINEX D', 'HYCOFENIX COMPONENT OF GUAIFENESIN', 'GUAIFENESIN COMPONENT OF MUCINEX DM', 'Colrex expectorant', 'GUAIFENESIN (MART.)', 'GUAIFENESIN [MART.]', 'GUAIFENESIN (USP-RS)', 'GUAIFENESIN [USP-RS]', '(+/-)-3-(O-METHOXYPHENOXY)-1,2-PROPANEDIOL', 'GUAIFENESIN (EP MONOGRAPH)', 'GUAIFENESIN [EP MONOGRAPH]', 'Tenntus', 'Tussin', 'GUAIFENESIN (USP MONOGRAPH)', 'GUAIFENESIN [USP MONOGRAPH]', 'Glycerinmonoguaiacol ether', 'Benylin-E', 'Lufyllin-GG', 'Aether glycerinoguaiacolicus', 'Guaifenesine [INN-French]', 'Guaifenesinum [INN-Latin]', 'Guajacol-alpha-glycerinether', 'Tedral Expectorant', '(component of) Deconsal II', 'Glycerol alpha-guiacyl ether', 'Guaifenesina [INN-Spanish]', 'Glycerol alpha-guaiacyl ether', 'MY-301', 'Guaiacolate, Glycerol', 'Glycerol alpha-monoguaiacol ether', 'Glycerol-alpha-monoguaiacol ether', 'Guajacol-glycerinaether [German]', 'HSDB 3089', 'SR-01000737186', 'Glycerol mono(2-methoxyphenyl)ether', 'Ether, Guaiacol Glyceryl', 'Glyceryl Ether, Guaiacol', 'EINECS 202-222-5', 'Glycerol-alpha-guajakolether [Czech]', 'NSC 62112', 'Glycerol alpha-(o-methoxyphenyl)ether', 'Glycerol alpha-(o-methoxyphenyl) ether', 'Glycerol alpha-(2-methoxyphenyl) ether', 'BRN 2049375', 'Guiafenesin', 'Guifenesin', 'Gecolate', 'Guailaxin', 'Liqufruta', 'Pharbinex', 'WalgreenCherry', 'glycerin ether', 'Mucosa', 'Guaap', 'Mucus', 'Akin', 'BroncomarSF', 'Glyc', 'wal tussin', 'Sunmark Tussin', 'AI3-24947', 'Gadavyt Cough', 'Siltussin Sa', 'TusnelEX', 'Tussin Chest', 'Geri-Tussin', 'Muca Clear', 'Ultra Tuss', 'Air Power', 'Cough Out', 'Rompe PechoEX', 'Rompe PechoSF', 'UNII-495W7451VQ', 'DRx Choice', 'Mucosa Guifenesin', 'Q-Tussin', 'Reeses TABtussin', 'Guaifenesin,(S)', 'Mucus Relief Max', 'CVS Adult Mucus', 'Simpex Guaifenesin', 'Tussin Expectorant', 'welby mucus relief', 'CAS-93-14-1', 'Topcare Mucus ER', 'Leader Cough Tabs', 'NCGC00016350-01', 'Hustosil (TN)', 'Marcs Mucus Relief', 'Organ-I Nr', 'Topco Mucus Relief', 'Prestwick_231', 'TopCare Tab Tussin', 'basic care mucus er', 'careone mucus relief', 'Curist Mucus Relief', 'Guaifenesin 200mg', 'Guaifenesin 400mg', 'Kroger Mucus Relief', 'Palatos Expectorante', 'Ritussin Expectorant', 'Safrel Mucus Relief', 'Entex (Salt/Mix)', 'TussinEXPECTORANT', 'caring mill mucus er', 'Guaifenesin Injection', 'EXCAUGH', 'HUMABID', 'MucusExtended Release', 'MUCUSOL', 'Sunmark Mucus Relief', 'Dg Health Mucus ER', 'Dimacol (Salt/Mix)', 'Kwelcof (Salt/Mix)', 'Good Sense Mucus ER', 'Guaifenesin 200 mg', 'Guaifenesin 400 mg', 'Guaifenesin 600 mg', 'Robafen Cough Formula', '(2S)-3-(2-methoxyphenoxy)propane-1,2-diol', 'Hycotuss (Salt/Mix)', 'DRx ChoiceFruit Punch', 'Childrens Mucus Relief', 'Guaifenesin [USAN:USP:INN:BAN:JAN]', 'Refenesen Mucus Relief', 'Brondecon (Salt/Mix)', 'Congestac (Salt/Mix)', 'Giltuss EX Expectorant', 'MucinexMaximum Strength', 'Selecthealth Tussin DM', 'Triaminic (Salt/Mix)', 'Broncomar ExpectorantSF', 'dg health mucus er max', 'Dilor G (Salt/Mix)', 'Geri-tussin Expectorant', 'Guaifenesin 1200 mg', 'Kids-EEZEChest Relief', 'Rugby Cough Guaifenesin', 'Spectrum_000835', 'Pneumomist (Salt/Mix)', 'Q-Tussin (Salt/Mix)', '12 Hour Mucus Relief', 'Glycerol-a-guajakolether', 'GUAIFENESIN-ODAAT', 'Mucus Relief 600 mg', '3-(2-Methoxy-phenoxy)-propane-1,2-diol', 'basic care mucus er max', 'Mucinex D (Salt/Mix)', 'ROBITUSSIN (TN)', 'Adult Tussin Expectorant', 'Glycerol a-guiacyl ether', 'Meijer Adult Mucus Plus', 'MMM guaifenesin solution', 'Select Brand Tab Tussin', 'Tussar-2 (Salt/Mix)', 'Brexin EX (Salt/Mix)', 'Tussar SF (Salt/Mix)', 'Up and Up Mucus Relief', 'GUAIFENESIN [MI]', 'Guaifenesin(Guaiphenesin)', 'a-Glyceryl guaiacol ether', 'Glycerol a-guaiacyl ether', 'Mucinex DM (Salt/Mix)', 'Prestwick0_000776', 'Prestwick1_000776', 'Prestwick2_000776', 'Prestwick3_000776', 'Spectrum2_001104', 'Spectrum3_000444', 'Spectrum4_000566', 'Spectrum5_000758', 'GUAIFENESIN [INN]', 'GUAIFENESIN [JAN]', 'Lufyllin-GG (Salt/Mix)', 'Naldecon-EX (Salt/Mix)', 'GuaifenesinExtended Release', 'Select Brand Mucus Relief', '(+-)-3-(o-Methoxyphenoxy)-1,2-propanediol', 'Guaifenesin (Guaiphenesin)', 'GUAIFENESIN [HSDB]', 'GUAIFENESIN [USAN]', 'CHEMBL980', 'Diabetic Tussin Expectorant', 'Guaifensin Extended-Release', 'Mucus and Chest Congestion', 'Theolair Plus (Salt/Mix)', 'GUAIFENESIN [VANDF]', 'Robitussin CF (Salt/Mix)', 'tussinadult chest congestion', 'tussinexpectorant for adults', 'SCHEMBL4321', 'a-Glyceryl guaiacolate ether', 'Betr chest congestion relief', 'careone mucus reliefchildrens', 'Guaifenesin Extended-Release', 'Mucus ReliefMaximum Strength', 'Neothylline-GG (Salt/Mix)', 'Quality Choice Mucus Relief', 'Gecolate, Glycodex Injection', 'Select Brand Coughtab 400', 'Oprea1_193170', 'Pneumotussin HC (Salt/Mix)', 'WLN: Q1YQ1OR BO1', '1, 3-(o-methoxyphenoxy)-', 'Bronkaid Caplets (Salt/Mix)', 'BSPBio_000852', 'BSPBio_002088', 'COMPRESSO GGF 95 SA', 'Glycerol a-monoguaiacol ether', 'GUAIFENESIN [WHO-DD]', 'KBioGR_000972', 'KBioSS_001315', 'Mucus ReliefImmediate Release', 'Slo-Phyllin GG (Salt/Mix)', '1,2-Propanediol, 3-(2-methoxyphenoxy)- (+-)-', '4-06-00-05576 (Beilstein Handbook Reference)', 'Adult Tussin Chest Congestion', 'Maximum Strength Mucus Relief', 'MLS000028402', 'Mucus Relief Chest Congestion', 'Mucus Relief Extended Release', 'Mucus Relief Extended-Release', '1, 3-(2-methoxyphenoxy)-', 'DivK1c_000248', 'SPECTRUM1500321', 'Glycerol-.alpha.-guajakolether', 'Meijer Chest Congestion Relief', 'Shopko Chest Congestion Relief', 'SPBio_001208', 'SPBio_002791', 'PV Tussin Tablet (Salt/Mix)', 'Tedral Expectorant (Salt/Mix)', 'BPBio1_000938', 'Foster and Thrive Mucus Relief', 'GTPL7617', 'wal tussinadult chest congestion', 'CVS Adult Mucuschest congestion', 'Guaifenesin (JP17/USP/INN)', 'TopCare Chest Congestion Relief', 'Berkley and Jensen Mucus Relief', 'Equaline Chest Congestion Relief', 'Good Neighbor Pharmacy Tabtussin', 'GUAIFENESIN [GREEN BOOK]', 'rugby mucus and chest congestion', 'Tussi-Organidin NR (Salt/Mix)', 'tussinmucus plus chest congestion', 'Childrens Giltuss EX Expectorant', 'Childrens MucinexChest Congestion', 'Good Neighbor Pharmacy Mucus ER', 'HMS500M10', 'KBio1_000248', 'KBio2_001315', 'KBio2_003883', 'KBio2_006451', 'KBio3_001308', 'Scot-tussin Expectorant Sf Cough', 'Childrens Chest Congestion Relief', 'Contac Cough Formula (Salt/Mix)', 'GUAIFENESIN [ORANGE BOOK]', 'R05CA03', 'Refenesen Chest Congestion Relief', 'Ru-Tuss DE Tablets (Salt/Mix)', 'Glycerol a-(o-methoxyphenyl)ether', 'GUAIFENESIN 400MG CAPLETS', 'GUAIFENESIN-ODAAT1200 MG', 'NINDS_000248', 'ROBITUSSIN CHEST CONGESTION', 'Tussin Mucus and Chest Congestion', 'Childrens Mucinex Chest Congestion', 'Healthmart Chest Congestion Relief', 'HMS1570K14', 'HMS1920B15', 'HMS2090K20', 'HMS2091H21', 'HMS2097K14', 'HMS2231M20', 'HMS3369E03', 'HMS3369N15', 'HMS3651I17', 'HMS3714K14', 'Isoclor Expectorant C (Salt/Mix)', 'Pharmakon1600-01500321', 'Polaramine Expectorant (Salt/Mix)', 'Robitussin Direct Chest Congestion', 'TussinGuifenesin Expectrorant Syrup', 'Rugby Chest Congestion ReliefG450', 'Curist Mucus ReliefMaximum Strength', 'Glycerol a-(2-methoxyphenyl) ether', 'Good Neighbor Pharmacy Mucus Relief', 'HY-B0264', 'CVS HEALTH Chest Congestion Relief', 'Leader Chest Congestion ReliefG450', 'Tox21_110389', 'Tox21_302094', 'Betr remedies chest congestion relief', 'CCG-39687', 'Guaifenesin Extended Release 600 mg', 'Guaifenesin Extended-Release 600 mg', 'NSC757052', 's1740', 'Glycerol, 1-(2-methoxyphenyl) ether', 'Premier Value Chest Congestion Relief', 'Tussinadult mucus and chest congestion', 'AKOS005435152', 'Childrens Mucus ReliefChest Congestion', 'Guaifenesin Extended-Release 1200 mg', 'Preferred Plus Chest Congestion Relief', 'Robitussin Mucus Plus Chest Congestion', 'Tox21_110389_1', 'Tussin Mucus and Chest CongestionAdult', 'DB00874', 'KS-5306', 'Meijer Adult Mucus Pluschest congestion', 'NSC-757052', 'Always Save Chest Congestion ReliefGUAF', 'Childrens Chest Congestion Relief Grape', 'Guaiacol glyceryl ether, >=98% (GC)', 'IDI1_000248', 'Mucus Relief Maximum Strength 1200 mg', '3-(2-Methoxyphenoxy)-1, 2-propanediol', 'NCGC00094689-01', 'NCGC00094689-02', 'NCGC00094689-03', 'NCGC00094689-04', 'NCGC00094689-06', 'NCGC00255343-01', 'topcare tussinmucus plus chest congestion', 'AC-26819', 'CareOne TussinMucus Plus Chest Congestion', 'DG Health Immediate Release Mucus Relief', 'Foster and Thrive Chest Congestion Relief', 'SMR000058387', 'SY001753', 'Akin Expectorant Formula Strawberry Banana', 'Equaline Tussin Mucus and Chest Congestion', 'good sense tussinmucus and chest congestion', 'SBI-0051397.P003', 'The Medicine Shoppe Chest Congestion Relief', 'AB00052006', 'Childrens MucinexMini-Melts Chest Congestion', 'G0159', 'Guaifenesin Extended-Release Tablets, 600mg', 'Mucus Relief Extended ReleaseMaximum Strength', 'NS00007812', 'SW196538-3', '1,3-Propanetriol, ether with 2-methoxyphenol', 'Guaifensin Extended-Release Tablets, 1200 mg', '(2RS)-3-(2-Methoxyphenoxy)propane-1,2-diol', 'D00337', 'D70850', 'EXPECTORANT GUAIFENESIN EXTENDED-RELEASE', 'Guaifenesin Directly compressible granules 95%', 'Ranolazine metabolite CVT-2534 (Guaifenesin)', '3-{[2-(methyloxy)phenyl]oxy}propane-1,2-diol', 'AB00052006-10', 'AB00052006-11', 'AB00052006_12', 'AB00052006_13', 'A844457', 'EN300-25998675', 'MAX Tussin Mucus and Chest Congestion Sugar Free', 'Q420682', 'Crcle Guaifenesin Extended-Release Tablets, 600 mg', 'Crcle Guaifensin Extended Release Tablet, 1200 mg', 'SR-01000737186-2', 'SR-01000737186-3', 'W-100252', 'Adult Tussin Mucus and Chest Congestion DM Sugar Free', 'BRD-A90515964-001-05-8', 'BRD-A90515964-001-09-0', 'MUCUS RELIEFGUAIFENESIN EXTENDED-RELEASE 600 mg', 'Mucinex ChildrensChest Congestion Mini-Melts Bubble Gum', 'Mucinex Fast-Max Chest Congestion Honey and Berry Flavor', 'MUCUS RELIEFGUAIFENESIN EXTENDED-RELEASE 1200 mg', 'Z1255415511', '1,2-PROPANEDIOL, 3-(2-METHOXYPHENOXY)- (+/-)-', '1,2-PROPANEDIOL, 3-(2-METHOXYPHENOXY)-(+/-)-', 'Guaifenesin, European Pharmacopoeia (EP) Reference Standard', '( inverted exclamation markA)-3-(o-Methoxyphenoxy)-1,2-propanediol', 'Guaifenesin, United States Pharmacopeia (USP) Reference Standard', 'Little Remedies Little Colds Mucus Relief Expectorant Melt Aways', 'Guaifenesin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Guaifenesin for peak identification, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H', 'guaifenesin', 'Guaifenesin', '93-14-1']	198.089209	-0.4976199999999998	missing	mcedrug	pluskal_fda_drugs_5005_N18_id
BFSMGDJOXZAERB-UHFFFAOYSA-N	BFSMGDJOXZAERB	CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1	CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1	Dabrafenib	['Dabrafenib', '1195765-45-7', 'Tafinlar', 'GSK2118436A', 'Dabrafenib (GSK2118436)', 'UNII-QGP4HA4G1B', 'QGP4HA4G1B', 'GSK-2118436A', 'GSK 2118436', 'GSK-2118436', 'CHEBI:75045', '1195765-45-7 (free base)', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-tert-butylthiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'DTXSID20152499', 'Dabrafenib (USAN)', 'GSK 2118436A', 'N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide', 'DABRAFENIB [USAN]', 'BENZENESULFONAMIDE, N-(3-(5-(2-AMINO-4-PYRIMIDINYL)-2-(1,1-DIMETHYLETHYL)-4-THIAZOLYL)-2-FLUOROPHENYL)-2,6-DIFLUORO-', 'Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-', 'N-(3-(5-(2-AMINOPYRIMIDIN-4-YL)-2-TERT-BUTYL-1,3-THIAZOL-4-YL)-2-FLUOROPHENYL)-2,6-DIFLUOROBENZENESULFONAMIDE', 'N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', 'Dabrafenib (Free Base)', 'Dabrafenib [USAN:INN]', 'dabrafenibum', 'Dabrafenib?', 'P06', 'N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide', 'DABRAFENIB [MI]', 'DABRAFENIB [INN]', 'DABRAFENIB [VANDF]', 'DABRAFENIB [WHO-DD]', 'MLS006011052', 'SCHEMBL806377', 'GTPL6494', 'CHEMBL2028663', 'DTXCID8074990', 'BRAF Inhibitor GSK2118436', 'DABRAFENIB, KB-57246', 'L01XE23', 'BFSMGDJOXZAERB-UHFFFAOYSA-N', 'HMS3656D12', 'HMS3672G05', 'AMY10291', 'BCP09341', 'EX-A1320', 'BDBM50428286', 'FD5028', 'MFCD17215684', 'NSC764134', 'NSC800083', 'AKOS024463285', 'AKOS032950004', 'CCG-264736', 'CS-0692', 'DB08912', 'NSC-764134', 'NSC-800083', 'SB13355', 'NCGC00346716-01', 'NCGC00346716-02', 'NCGC00346716-14', 'AC-25889', 'AS-19634', 'HY-14660', 'N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfo', 'SMR004702844', '1ST169306', 'NS00040699', 'S2807', 'SW219503-1', 'D10064', 'AB01565833_02', 'A852141', 'J-004153', 'Q3011604', 'BRD-K09951645-066-01-2', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-(1,1-dimethylethyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'N-{3-(5-(2-aminopyrimidin-4-yl)-2-(1,1-dimethylethyl)thiazol-4-yl)-2-fluorophenyl}-2,6- difluorobenzenesulfonamide', 'N-{3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', 'Dabrafenib (Mesylate)', '1195768-06-9', 'Dabrafenib', 'Dabrafenib (Mesylate)', '1195768-06-9']	519.101052	3.680920000000001	both	mcedrug	pluskal_fda_drugs_5005_N18_id
SRSGVKWWVXWSJT-ATVHPVEESA-N	SRSGVKWWVXWSJT	Cc1c(C(=O)NCCN2CCCC2)c(C)c(C=C2C(=O)Nc3c2cc(F)cc3)[nH]1	Cc1c(C(=O)NCCN2CCCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1	Toceranib	['Toceranib', '356068-94-5', 'Palladia', 'Toceranib free base', 'PHA-291639', '(Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-N-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrrole-3-carboxamide', 'Toceranib [USAN]', 'SU 11654', 'UNII-59L7Y0530C', '(Z)-5-(5-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidenemethyl)-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamide', '59L7Y0530C', 'DTXSID50189076', 'SU-11654', 'Toceranib (USAN)', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide', 'Toceranib(SU 11654; PHA 291639)', 'SU11654', 'TOCERANIB (EMA EPAR VETERINARY)', 'TOCERANIB [EMA EPAR VETERINARY]', '(Z)-5-((5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-PYRROLIDIN-1-YLETHYL)-1H-PYRROLE-3-CARBOXAMIDE', '1H-PYRROLE-3-CARBOXAMIDE, 5-((Z)-(5-FLUORO-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(1-PYRROLIDINYL)ETHYL)-', '5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide', 'PHA291639', 'Toceranib [USAN:INN]', 'toceranibum', 'Palladiar', '5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(PYRROLIDIN-1-YL)ETHYL)-1H-PYRROLE-3-CARBOXAMIDE', '5-(5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', 'TOCERANIB [INN]', 'TOCERANIB [MI]', 'CHEMBL13608', 'BDBM4818', 'GTPL11619', 'DTXCID80111567', 'SRSGVKWWVXWSJT-ATVHPVEESA-N', 'PHA 291639E', 'MFCD16038046', 'AKOS024457864', 'CS-0241', 'PHA 291639ESU11654', 'compound 12f [PMID: 12646019]', 'NCGC00378902-03', 'NCGC00378902-05', '5-[(Z)-(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamide', 'AC-26968', 'AS-31877', 'HY-10330', 'BCP0726000021', '4720B', 'D08503', 'EN300-7399740', 'A874574', '5-[5-fluoro-2-oxo-1, 2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3 Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', 'Toceranib phosphate', '874819-74-6', 'Toceranib (phosphate)', 'PHA-291639E', 'Toceranib phosphate [USAN]', 'UNII-24F9PF7J3R', '24F9PF7J3R', '(Z)-5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-n-(2-(pyrrolidin-1-yl)ethyl)-1h-pyrrole-3-carboxamide phosphate', 'Toceranib phosphate(SU 11654)', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;phosphoric acid', 'Toceranib phosphate (USAN)', '(Z)-5-((5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-PYRROLIDIN-1-YLETHYL)-1H-PYRROLE-3-CARBOXAMIDE PHOSPHATE', '1H-PYRROLE-3-CARBOXAMIDE, 5-((Z)-(5-FLUORO-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(1-PYRROLIDINYL)ETHYL)-, PHOSPHATE (1:1)', '5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(PYRROLIDIN-1-YL)ETHYL)-1H-PYRROLE-3-CARBOXAMIDE PHOSPHATE (1:1)', '5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide phosphate (1:1)', 'SU11654 phosphate', 'PHA 291639  phosphate', 'CHEMBL2103833', 'TOCERANIB PHOSPHATE [MI]', 'AOORBROPMMRREB-HBPAQXCTSA-N', 'HY-10330A', 'MFCD25372034', 's5272', 'AKOS027427177', 'AKOS037645104', 'CCG-269649', 'CS-1231', 'TOCERANIB PHOSPHATE [GREEN BOOK]', 'AS-57142', 'BT162330', 'D08544', 'Q27253845', 'Toceranib', 'Toceranib (phosphate)', '874819-74-6']	396.196154	2.43478	both	mcedrug	pluskal_fda_drugs_5005_N19_id
YLXDSYKOBKBWJQ-LBPRGKRZSA-N	YLXDSYKOBKBWJQ	CCC(=O)NCCC1CCc2c1c1c(cc2)OCC1	CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1	Ramelteon	['Ramelteon', '196597-26-9', 'Rozerem', 'TAK-375', '(S)-N-[2-(1,6,7,8-tetrahydro-2H-indeno-[5,4-b]furan-8-yl)ethyl]propionamide', 'TAK375', '(S)-N-(2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl)propionamide', 'UNII-901AS54I69', 'HSDB 7787', '901AS54I69', 'CHEMBL1218', 'DTXSID6045951', 'N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide', 'Ramelteon [USAN]', 'RAMELTEON (MART.)', 'RAMELTEON [MART.]', 'Propanamide, N-(2-((8S)-1,6,7,8-tetrahydro-2H-indeno(5,4-b)furan-8-yl)ethyl)-', 'N-[2-[(8S)-1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl]propanamide', 'N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide', 'N-{2-[(8S)-1H,2H,6H,7H,8H-INDENO[5,4-B]FURAN-8-YL]ETHYL}PROPANAMIDE', 'SMR002544684', 'Rozerem (TN)', 'SR-05000001957', 'DTXCID4025951', 'ramelteonum', 'Ramelteon (JAN/USAN/INN)', '(S)-N-(2-(1,6,7,8-tetrahydro-2H-indeno-(5,4)furan-8-yl)ethyl)propionamide', '(S)-N-(2-[1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl)propionamide', '(S)-N-[2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl]propionamide', 'N-(2-((8S)-1,6,7,8-Tetrahydro-2H-indeno(5,4-b)furan-8-yl)ethyl)propanamide', 'Ramelteon [USAN:INN:BAN:JAN]', 'JEV', 'RAMELTEON [INN]', 'RAMELTEON [JAN]', 'RAMELTEON [HSDB]', 'RAMELTEON [VANDF]', 'Ramelteon (TAK-375)', 'RAMELTEON [WHO-DD]', '(-)-N-(2-(((8S)-1,6,7,8-Tetrahydro-2H-indeno(5,4-b)furan-8-yl)ethyl)propanamide', 'SCHEMBL29237', 'BSPBio_002318', 'MLS003915619', 'MLS006010029', 'TAK-375SL', 'SPECTRUM1505817', 'GTPL1356', 'RAMELTEON [ORANGE BOOK]', 'N05CH02', 'TAK 375', 'CHEBI:109549', 'YLXDSYKOBKBWJQ-LBPRGKRZSA-N', 'HMS1922H18', 'HMS2093F12', 'HMS3884K07', 'HY-A0014', 'BDBM50118470', 'MFCD08067736', 's1259', 'Ramelteon 1.0 mg/ml in Acetonitrile', 'AKOS015895741', 'AC-5275', 'AM84670', 'CCG-213557', 'CS-0382', 'DB00980', 'N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide', 'NCGC00178707-03', 'NCGC00178707-05', 'AS-15740', 'SBI-0206874.P001', 'NS00069667', 'R0216', 'SW219712-1', 'D02689', 'EN300-219936', 'AB01274760-01', 'AB01274760_02', 'AB01274760_03', 'Q417689', 'J-502508', 'SR-05000001957-1', 'SR-05000001957-3', 'BRD-K28761891-001-01-0', 'BRD-K28761891-001-04-4', 'Z2037281108', '1-BOC-2-[(4-FLUORO-PHENYLAMINO)-METHYL]-PIPERIDINE', 'N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-indacen-8-yl)-ethyl]-propionamide(S)-(-)-22b', 'N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzoxol-8-yl]ethyl]propanamide', 'PROPANAMIDE, N-(2-((8S)-1,6,7,8-TETRAHYDRO-2H-INDENO(5,4-beta)FURAN-8-YL)ETHYL)-', '(-)-N-(2-(((8S)-1,6,7,8-TETRAHYDRO-2H-INDENO(5,4-.BETA.)FURAN-8-YL)ETHYL)PROPANAMIDE', '(-)-N-(2-(((8S)-1,6,7,8-TETRAHYDRO-2H-INDENO(5,4-beta)FURAN-8-YL)ETHYL)PROPANAMIDE', 'PROPANAMIDE, N-(2-((8S)-1,6,7,8-TETRAHYDRO-2H-INDENO(5,4-.BETA.)FURAN-8-YL)ETHYL)-', 'Ramelteon', 'Ramelteon', '196597-26-9']	259.157229	1.94106	positive	mcedrug	pluskal_fda_drugs_5005_N19_id
GFBKORZTTCHDGY-UWVJOHFNSA-N	GFBKORZTTCHDGY	CN1CCN(CCC=C2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1	CN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1	thiothixene	['thiothixene', 'cis-Thiothixene', 'Tiotixene', '(Z)-Thiothixene', 'Navane', '3313-26-6', 'Thiothixine', 'Orbinamon', 'Tiotixeno', 'Tiotixenum', 'Tiotixenum [INN-Latin]', 'Tiotixeno [INN-Spanish]', 'Navaron', 'Navan', 'NSC-108165', 'Thiothixene [USAN]', 'Thiothixene hydrochloride', 'P-4657 B', '(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide', 'Tiotixene (JAN)', 'Tiotixene [INN]', 'UNII-7318FJ13YJ', 'P-4657B', 'MLS000028463', 'Thiothixene cis-isomer', '7318FJ13YJ', '5591-45-7', 'SMR000058396', 'cis-N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thioxanthene-2-sulfonamide', 'CP-12,252-1', 'CP-12252-1', 'Thiothixene (Z)', 'CP-12,252-1 base', 'NSC108165', 'CP 12252-1', 'TIOTIXENE [JAN]', 'Tiotixenum (INN-Latin)', 'Tiotixeno (INN-Spanish)', 'TIOTIXENE (MART.)', 'TIOTIXENE [MART.]', '9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-', '9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-', 'Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-, (Z)-', 'P-4657-B', 'THIOTHIXENE (USP-RS)', 'THIOTHIXENE [USP-RS]', 'THIOTHIXENE (USP MONOGRAPH)', 'THIOTHIXENE [USP MONOGRAPH]', 'N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]thioxanthene-2-sulfonamide', 'NSC 108165', '(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide', '(Z)-N,N-DIMETHYL-9-(3-(4-METHYL-1-PIPERAZINYL)PROPYLIDENE)THIOXANTHENE-2-SULFONAMIDE', '9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-, (Z)-', 'Thiothixene (USP)', 'Navane (TN)', '2-(Dimethylsulfamoyl)-(9-(4-methyl-1-piperazinyl)propylidene)thioxanthene', 'DTXCID203658', 'DTXSID6023658', 'thiotixene', 'Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-', '9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (9Z)-; 9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (Z)-; Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (Z)- (8CI); Thiothixene; Tiotixene; cis-Thiothixene', 'Opera_ID_626', 'THIOTHIXENE [MI]', 'THIOTHIXENE [VANDF]', 'TIOTIXENE [WHO-DD]', 'CHEMBL1201', 'BIDD:PXR0153', 'Lopac0_001144', 'SCHEMBL34305', 'GTPL212', 'MLS006010662', 'CHEBI:9571', 'cid_941651', 'DTXSID2091542', 'BDBM78576', 'N05AF04', 'THIOTHIXENE [ORANGE BOOK]', 'N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thiaxanthene-2-sulfonamide', 'HMS2230F08', 'HMS3887A07', 'THIOTHIXENE CIS-ISOMER [MI]', 'cis-Thiothixene, 1mg/ml in Methanol', 'MFCD00079574', 'PDSP1_000038', 'PDSP1_000625', 'PDSP1_000626', 'PDSP2_000038', 'PDSP2_000622', '{2-(Dimethylsulfamoyl)-[9-(4-methyl-1-piperazinyl)propylidene]thiox} anthene', 'AKOS015850761', 'CCG-205218', 'CS-7959', 'DB01623', 'NCGC00162353-01', 'AS-16925', 'HY-108324', 'NS00098962', 'Thiothixene, meets USP testing specifications', 'D00374', 'N13214', 'EN300-25360142', 'Q2608288', 'Thiothixene, United States Pharmacopeia (USP) Reference Standard', '(9Z)-N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-9H-thioxanthene-2-sulfonamide', '(Z)-N,N-Dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)-9H-thioxanthene-2-sulfonamide', 'N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-9H-thioxanthene-2-sulfonamide #', '9H-Thioxanthene-2-sulfonamide, N, {N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-,} (Z)-', 'thiothixene', '(Z)-Thiothixene', '3313-26-6']	443.170119	3.037250000000001	positive	mcedrug	pluskal_fda_drugs_5005_N19_id
OBATZBGFDSVCJD-LALPQLPRSA-N	OBATZBGFDSVCJD	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(OC2CC(O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1	C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1	deslanoside	['deslanoside', 'Desacetyllanatoside C', '17598-65-1', 'Deacetyllanatoside C', 'Cedilanid-D', 'Desace', 'Deslanosido', 'Deslanosidum', 'Sediranido', 'Lekozid', 'Deslanosidum C', 'glucodigoxin', 'Deacetylanatoside C', 'Deslanosid', 'Desacetyl-Lanatoside C', 'Lanatoside C, deacetyl-', 'Deslanosidum [INN-Latin]', 'Deslanosido [INN-Spanish]', 'Cedilanide', 'EINECS 241-568-1', 'UNII-YGY317RK75', 'BRN 0078187', 'YGY317RK75', 'DTXSID1022897', 'CHEBI:31468', 'Deslanatoside C', 'DTXCID302897', 'Deslanoside [USP:INN:BAN:JAN]', '4-18-00-02455 (Beilstein Handbook Reference)', '3beta-(O-beta-D-Glucopyranosyl-(1-4)-O-beta-D-digitoxosyl-(1-4)-O-beta-D-digitoxosyl-(1-4)-beta-D-digitoxosyloxy-12beta,14-dihydroxy-5beta,14beta-card-20(22)-enolid', 'Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-', 'Desacetyldigilanide C', 'Deslanosidum (INN-Latin)', 'Deslanosido (INN-Spanish)', 'DESLANOSIDE (MART.)', 'DESLANOSIDE [MART.]', 'DESLANOSIDE (USP-RS)', 'DESLANOSIDE [USP-RS]', '(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide', 'Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-', 'Desacetyl Lanatoside', 'DESLANOSIDE (EP MONOGRAPH)', 'DESLANOSIDE (USP IMPURITY)', 'Deslanoside (USP:INN:BAN:JAN)', 'DESLANOSIDE [EP MONOGRAPH]', 'DESLANOSIDE [USP IMPURITY]', 'Deacetyl-lanatoside C', '3-[(O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide', '3beta-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide', 'Cedilanid-d (TN)', 'CAS-17598-65-1', 'Lanatoside, Desacetyl', 'NCGC00159441-02', '(3beta,5beta,12beta)-3-((beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxycard-20(22)-enolide', '3-((O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide', '3beta-((beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12beta,14-dihydroxy-5beta-card-20(22)-enolide', 'Deacetyllanatoside C;Desacetyllanatoside C', 'DESLANOSIDE [MI]', 'DESLANOSIDE [INN]', 'DESLANOSIDE [JAN]', 'DESLANOSIDE [VANDF]', 'CHEMBL1614', 'DESLANOSIDE [WHO-DD]', 'SCHEMBL125311', 'GTPL6806', 'Deslanoside (JP17/USP/INN)', 'C01AA07', 'DESLANOSIDE [ORANGE BOOK]', 'OBATZBGFDSVCJD-LALPQLPRSA-N', 'HY-A0154', 'Tox21_111671', 'MFCD00135818', 'AKOS040759327', 'Tox21_111671_1', 'DB01078', 'NCGC00159441-03', '1ST11160', 'MS-31757', 'CS-0017480', 'NS00025778', 'D01240', 'E88575', 'EN300-23839400', 'Q5264583', '(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide', '3-[(O-beta-D-glucopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide', '3beta-(beta-D-Glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-12beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide', 'CARD-20(22)-ENOLIDE, 3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12,14-DIHYDROXY-, (3.BETA.,5.BETA.,12.BETA.)-', 'deslanoside', 'Deslanoside', '17598-65-1']	942.48243	0.0423000000000082	negative	mcedrug	pluskal_fda_drugs_5005_N19_id
BFSMGDJOXZAERB-UHFFFAOYSA-N	BFSMGDJOXZAERB	CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1	CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1	Dabrafenib	['Dabrafenib', '1195765-45-7', 'Tafinlar', 'GSK2118436A', 'Dabrafenib (GSK2118436)', 'UNII-QGP4HA4G1B', 'QGP4HA4G1B', 'GSK-2118436A', 'GSK 2118436', 'GSK-2118436', 'CHEBI:75045', '1195765-45-7 (free base)', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-tert-butylthiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'DTXSID20152499', 'Dabrafenib (USAN)', 'GSK 2118436A', 'N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide', 'DABRAFENIB [USAN]', 'BENZENESULFONAMIDE, N-(3-(5-(2-AMINO-4-PYRIMIDINYL)-2-(1,1-DIMETHYLETHYL)-4-THIAZOLYL)-2-FLUOROPHENYL)-2,6-DIFLUORO-', 'Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-', 'N-(3-(5-(2-AMINOPYRIMIDIN-4-YL)-2-TERT-BUTYL-1,3-THIAZOL-4-YL)-2-FLUOROPHENYL)-2,6-DIFLUOROBENZENESULFONAMIDE', 'N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', 'Dabrafenib (Free Base)', 'Dabrafenib [USAN:INN]', 'dabrafenibum', 'Dabrafenib?', 'P06', 'N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide', 'DABRAFENIB [MI]', 'DABRAFENIB [INN]', 'DABRAFENIB [VANDF]', 'DABRAFENIB [WHO-DD]', 'MLS006011052', 'SCHEMBL806377', 'GTPL6494', 'CHEMBL2028663', 'DTXCID8074990', 'BRAF Inhibitor GSK2118436', 'DABRAFENIB, KB-57246', 'L01XE23', 'BFSMGDJOXZAERB-UHFFFAOYSA-N', 'HMS3656D12', 'HMS3672G05', 'AMY10291', 'BCP09341', 'EX-A1320', 'BDBM50428286', 'FD5028', 'MFCD17215684', 'NSC764134', 'NSC800083', 'AKOS024463285', 'AKOS032950004', 'CCG-264736', 'CS-0692', 'DB08912', 'NSC-764134', 'NSC-800083', 'SB13355', 'NCGC00346716-01', 'NCGC00346716-02', 'NCGC00346716-14', 'AC-25889', 'AS-19634', 'HY-14660', 'N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfo', 'SMR004702844', '1ST169306', 'NS00040699', 'S2807', 'SW219503-1', 'D10064', 'AB01565833_02', 'A852141', 'J-004153', 'Q3011604', 'BRD-K09951645-066-01-2', 'N-(3-(5-(2-aminopyrimidin-4-yl)-2-(1,1-dimethylethyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide', 'N-{3-(5-(2-aminopyrimidin-4-yl)-2-(1,1-dimethylethyl)thiazol-4-yl)-2-fluorophenyl}-2,6- difluorobenzenesulfonamide', 'N-{3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide', 'Dabrafenib', 'Dabrafenib', '1195765-45-7']	519.101052	3.680920000000001	both	mcedrug	pluskal_fda_drugs_5005_N19_id
WTQYWNWRJNXDEG-RBZJEDDUSA-N	WTQYWNWRJNXDEG	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2	CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2	anisodamine	['anisodamine', '55869-99-3', 'Hyoscyamine, 6-hydroxy-', 'Anisodamine, (+/-)-', 'Raceanisodamine [WHO-DD]', 'U5AC4ZPQ36', 'Raceanisodamine', '6.beta.-Hydroxyhyoscyamine', 'UNII-U5AC4ZPQ36', '(-)-6.beta.-hydroxyhyoscyamine', '6-Hydroxyhyoscyamine', '[(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate', '01343Q8EL8', '[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate', 'alpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester', '85760-60-7', '(1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL (2S)-3-HYDROXY-2-PHENYLPROPANOATE', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-rel-', '654-II', 'UNII-01343Q8EL8', 'OVR', 'ANISODAMINE [MART.]', 'ANISODAMINE [WHO-DD]', 'CHEMBL2165224', 'WTQYWNWRJNXDEG-RBZJEDDUSA-N', 'DTXSID301025872', 'GLXC-25555', 'HY-N0584', 'AKOS015955736', 'CCG-221772', 'CS-4549', 'DB11785', 'NCGC00485098-01', 'NCGC00485098-02', 'MS-24415', 'NS00069083', '(S)-3-hydroxy-2-phenyl-propionic acid (1r,3s,5r,6S)-6-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester, AldrichCPR', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-REL-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (1R-(1-alpha,3-beta(S*),5-alpha,6-alpha))-', 'anisodamine hydrobromide', '55449-49-5', 'Anisodamine (hydrobromide)', '4RKP5CSA1O', 'Anisodamine hydrobromide [WHO-DD]', '(-)-6-Hydroxyhyoscyamine hydrobromide', 'Hyoscyamine, 6-hydroxy-, hydrobromide', '[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide', 'Anisodamine HBr', 'UNII-4RKP5CSA1O', 'HY-N0584A', 's9560', 'AKOS040759362', 'MS-26369', 'CS-0009118', 'L-Tropic acid, 6beta-hydroxy-3alpha-tropanyl ester, hydrobromide', 'L-TROPIC ACID, 6.BETA.-HYDROXY-3.ALPHA.-TROPANYL ESTER, HYDROBROMIDE', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, HYDROBROMIDE (1:1), (.ALPHA.S)-', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, HYDROBROMIDE, (.ALPHA.S)-', 'BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, 6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, HYDROBROMIDE, (1R-(1.ALPHA.,3.BETA.(S*),5.ALPHA.,6.ALPHA.))-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, hydrobromide (1:1), (alphaS)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, hydrobromide, (alphaS)-', 'Benzeneacetic acid, alpha-(hydroxymethyl)-, 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, hydrobromide, (1R-(1alpha,3beta(S*),5alpha,6alpha))-', 'anisodamine', 'Anisodamine (hydrobromide)', '55449-49-5']	305.162708	0.8469899999999992	positive	mcedrug	pluskal_fda_drugs_5005_N19_id
DDNCQMVWWZOMLN-IRLDBZIGSA-N	DDNCQMVWWZOMLN	CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41	CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c1ccccc41	vinpocetine	"['vinpocetine', '42971-09-5', 'Cavinton', 'Ceractin', 'Apovincaminic acid ethyl ester', 'Bravinton', 'Ethyl apovincamin-22-oate', 'Ultra-Vinca', 'TCV-3B', 'RGH 4405', 'Ethyl (+)-apovincaminate', 'Vinporal', 'cis-Apovincaminic acid ethyl ester', 'RGH-4405', 'Ethyl apovincaminate', 'Ethyl (+)-cis-apovincaminate', 'TCV 3B', '(+)-Apovincaminic acid ethyl ester', '(+)-cis-Apovincaminic acid ethyl ester', 'AY 27,255', '3-alpha,16-alpha-Apovincaminic acid ethyl ester', 'Eburnamenine-14-carboxylic acid ethyl ester', 'NSC-760093', 'CHEMBL71752', 'AY-27,255', 'MLS000069635', 'DTXSID5023740', '543512OBTC', 'MFCD00211233', '(41S,13aS)-ethyl 13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', 'Eburnamenine-14-carboxylic acid, ethyl ester, (3a,16a)-', 'NCGC00018204-09', 'Vinpocetinum', 'AY-27255', 'SMR000058241', 'Eburnamenine-14-carboxylic acid, ethyl ester, (3alpha,16alpha)-', 'ethyl (41S,13aS)-13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', 'Vinpocetinum [INN-Latin]', 'DTXCID903740', ""Apovincaminate d'ethyle"", ""Apovincaminate d'ethyle [French]"", 'SR-01000075633', 'EINECS 256-028-0', 'BRN 0900803', 'Vinpocetin', 'UNII-543512OBTC', 'Vinpocetine (JAN/USAN/INN)', 'Vinpocetine-ethyl apovincaminate', 'Ethyl apovincamin', '3A,16A-Apovincaminic acid ethyl ester', 'NCGC00016854-03', 'Vinpocetine [USAN:INN:BAN:JAN]', 'Prestwick_963', 'Vinpocetin- Bio-X', 'CAS-42971-09-5', 'Spectrum_001400', 'Vinpocetine (Cavinton)', 'AY 27255', 'SpecPlus_000327', 'VINPOCETINE [MI]', 'Opera_ID_1325', 'Prestwick0_000268', 'Prestwick1_000268', 'Prestwick2_000268', 'Prestwick3_000268', 'Spectrum2_001529', 'Spectrum3_000961', 'Spectrum4_001075', 'Spectrum5_000966', 'VINPOCETINE [DSC]', 'VINPOCETINE [INN]', 'VINPOCETINE [JAN]', 'VINPOCETINE [USAN]', 'V 6383', 'VINPOCETINE [VANDF]', 'VINPOCETINE [MART.]', 'Lopac0_001257', 'SCHEMBL50081', 'BSPBio_000116', 'BSPBio_002561', 'KBioGR_001430', 'KBioSS_001880', 'VINPOCETINE [USP-RS]', 'VINPOCETINE [WHO-DD]', 'MLS001076294', 'DivK1c_006423', 'SPECTRUM1503115', 'Vinpocetine, >=98%, solid', 'ethyl (3alpha,16alpha)-eburnamenine-14-carboxylate', 'SPBio_001318', 'SPBio_002335', 'BPBio1_000128', 'cid_443955', 'GTPL5285', 'Vinpocetine, analytical standard', 'REGID_for_CID_443955', 'CHEBI:32297', 'KBio1_001367', 'KBio2_001880', 'KBio2_004448', 'KBio2_007016', 'KBio3_001781', 'DDNCQMVWWZOMLN-IRLDBZIGSA-N', 'HMS1568F18', 'HMS1922G05', 'HMS2090J22', 'HMS2092L06', 'HMS2095F18', 'HMS3263L16', 'HMS3402D12', 'HMS3411H11', 'HMS3675H11', 'HMS3712F18', 'HMS3887E17', 'Pharmakon1600-01503115', 'VINPOCETINE [EP MONOGRAPH]', '(3alpha, 16alpha)-Eburnamenine-14-carboxylic acid ethyl ester', 'AMY39087', 'BCP04123', 'Tox21_110648', 'Tox21_110839', 'Tox21_501257', 'BDBM50059033', 'CCG-39307', 'Eburnamenine-14-carboxylic acid, ethyl ester, (3-alpha,16-alpha)-', 'NSC760093', 'PD-185', 's2110', 'AKOS015896480', 'Tox21_110648_1', 'CS-0545', 'DB12131', 'LP01257', 'NSC 760093', 'SDCCGSBI-0051224.P003', 'Vinpocetine 1.0 mg/ml in Acetonitrile', '(3S,16S)-apovincaminic acid ethylester', 'NCGC00018204-05', 'NCGC00018204-06', 'NCGC00018204-07', 'NCGC00018204-08', 'NCGC00018204-10', 'NCGC00018204-11', 'NCGC00018204-13', 'NCGC00021727-04', 'NCGC00021727-05', 'NCGC00021727-06', 'NCGC00021727-07', 'NCGC00168782-01', 'NCGC00261942-01', 'NCGC00263865-01', 'NCGC00263865-04', 'AC-22612', 'AS-13868', 'BV164528', 'HY-13295', 'Eburnamenine-14-carboxylic acid ethyl ester;', 'EU-0101257', 'NS00006850', 'V0115', 'A12521', 'D01371', 'AB00052317_02', 'Q420288', 'SR-01000000118', 'SR-01000000118-3', 'SR-01000075633-1', 'SR-01000075633-3', 'SR-01000075633-4', 'W-202748', 'BRD-K53318339-001-05-8', '(3?,16?)-Eburnamenine-14-carboxylic acid ethyl ester', 'Vinpocetine, European Pharmacopoeia (EP) Reference Standard', '(3alpha,16alpha)-Eburnamenine-14-carboxylic acid ethyl ester', 'Vinpocetine, United States Pharmacopeia (USP) Reference Standard', 'EBURNAMENINE 14-CARBOXYLIC ACID ETHYL ESTER (3.ALPHA.,16.ALPHA.)', '(11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H-3a,9b-diaza-benzo[cd]fluoranthene-10-carboxylic acid ethyl ester', '(3aS,11bS)-3a-ethyl-1,2,3,3a,10,11b-hexahydro-11H-5a,11a-diaza-benzo[cd]fluoranthene-5-carboxylic acid ethyl ester', '(41S,13aS)-Ethyl 13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-ij]pyrido[3,2,1-de][1,5]naphthyridine-12-carboxylate', '(41S,13aS)-ethyl13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', '115986-87-3', '11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H-3a,9b-diaza-benzo[cd]fluoranthene-10-carboxylic acid 2-nitrooxy-ethyl ester(Vinpocetine)', '68780-77-8', 'ethyl (15s,19s)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate', 'ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate', 'ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate', 'ethyl(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate', 'vinpocetine', 'Vinpocetine', '42971-09-5']"	350.199428	3.6104600000000016	positive	mcedrug	pluskal_fda_drugs_5005_N19_id
FWKQNCXZGNBPFD-UHFFFAOYSA-N	FWKQNCXZGNBPFD	Cc1c2ccc(C)c-2cc(C(C)C)cc1	Cc1c2ccc(C)c-2cc(C(C)C)cc1	guaiazulene	['guaiazulene', '489-84-9', '1,4-Dimethyl-7-isopropylazulene', 'Vetivazulen', 'Azulon', '7-Isopropyl-1,4-dimethylazulene', 'Kessazulen', 'Purazulen', 'Silazulon', 'Uroazulen', 'Azunol', 'S-Guaiazulene', 'Eucazulen', 'guaiazulen', 'Guajazulene', 'Guiazulene', 'Cuteazul', 'Gurjunazulen', 'Azulen-beris', '1,4-dimethyl-7-propan-2-ylazulene', '3,8-Dimethyl-5-(2-propyl)azulene', 'Azulene, 1,4-dimethyl-7-(1-methylethyl)-', 'Vaumigan', '1,4-Dimethyl-7-(1-methylethyl)azulene', 'Azulol', '1,4-dimethyl-7-(propan-2-yl)azulene', 'Eucazulene', 'hepatoprotectant', 'NSC 4714', 'Azulene, 7-isopropyl-1,4-dimethyl-', 'AZ-8 beris', 'Azunol (TN)', '7-isopropyl-1,4-dimethyl-azulene', 'AZULENE, 1,4-DIMETHYL-7-ISOPROPYL-', 'NSC-4714', '2OZ1K9JKQC', '1,3,5,7,9-Guaiapentaene', 'CHEBI:5550', 'DTXSID7045996', '1,4-Dimethyl-7-isopropyl-Azulene', 'MFCD00003811', '1,4-Dimethyl-7-isopropylazulene (JAN)', 'NCGC00095836-02', 'DTXCID5025996', 'CAS-489-84-9', '1,4-DIMETHYL-7-ISOPROPYLAZULENE [JAN]', '7-isopropyl- 1,4-dimethylazulene', 'EINECS 207-701-2', 'UNII-2OZ1K9JKQC', 'BRN 1365001', 'Guajazulen', 'Kessazulene', 'S-Kessazulene', 'Guaiazulene, 99%', 'Azulene,4-dimethyl-', 'Spectrum_001198', 'GUAIAZULENE [MI]', 'Spectrum2_001089', 'Spectrum3_001537', 'Spectrum4_000762', 'Spectrum5_001090', 'GUAIAZULENE [INCI]', 'GUAIAZULENE [MART.]', 'BSPBio_002954', 'GUAIAZULENE [WHO-DD]', 'KBioGR_001144', 'KBioSS_001678', '4-05-00-01751 (Beilstein Handbook Reference)', 'MLS002207286', 'DivK1c_001006', 'SPECTRUM1502249', 'SPBio_001138', 'AZ-8', '1,4-Dimethyl-7-isopropylazulen', 'CHEMBL1408759', 'HMS503I13', 'KBio1_001006', 'KBio2_001678', 'KBio2_004246', 'KBio2_006814', 'KBio3_002454', 'Azulene,4-dimethyl-7-isopropyl-', 'NSC4714', 'NINDS_001006', '1, 4-Dimethyl-7-isopropylazulene', 'HY-N6951', 'Tox21_111526', 'CCG-40099', 's3995', 'AKOS001082716', 'Tox21_111526_1', 'DB13329', 'LMPR0103410006', 'SDCCGMLS-0066686.P001', 'WLN: L57J B1 F1 IY1&1', 'IDI1_001006', 'Azulene,4-dimethyl-7-(1-methylethyl)-', 'NCGC00095836-01', 'NCGC00095836-03', 'NCGC00095836-05', 'NCGC00178373-01', '1,4-dimethyl-7-(1-methylethyl)-azulene', 'AS-13972', 'SMR001306801', '1,4-Dimethyl-7-isopropylazulene;Guaiazulene', 'Azulene, 7-isopropyl-1,4-dimethyl- (8CI)', 'CS-0021588', 'G0228', 'NS00008692', '7-isopropyl-1,4-dimethyl-azulene;Guaiazulene', 'EN300-16623', '1,4-Dimethyl-7-(1-methyl)-azulene (azulon)', '1,4-Dimethyl-7-(1-methylethyl)azulene, 9CI', 'C09675', 'D01037', 'A827639', 'SR-05000002441', 'GUAIAZULENE (CONSTITUENT OF CHAMOMILE) [DSC]', 'Q3026266', 'SR-05000002441-1', 'BRD-K36719159-001-04-9', 'Z56347227', 'InChI=1/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H', 'guaiazulene', 'Guaiazulene', '489-84-9']	198.140851	3.987490000000003	positive	mcedrug	pluskal_fda_drugs_5005_N19_id
SRSGVKWWVXWSJT-ATVHPVEESA-N	SRSGVKWWVXWSJT	Cc1c(C(=O)NCCN2CCCC2)c(C)c(C=C2C(=O)Nc3c2cc(F)cc3)[nH]1	Cc1c(C(=O)NCCN2CCCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1	Toceranib	['Toceranib', '356068-94-5', 'Palladia', 'Toceranib free base', 'PHA-291639', '(Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-N-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrrole-3-carboxamide', 'Toceranib [USAN]', 'SU 11654', 'UNII-59L7Y0530C', '(Z)-5-(5-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidenemethyl)-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamide', '59L7Y0530C', 'DTXSID50189076', 'SU-11654', 'Toceranib (USAN)', '5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide', 'Toceranib(SU 11654; PHA 291639)', 'SU11654', 'TOCERANIB (EMA EPAR VETERINARY)', 'TOCERANIB [EMA EPAR VETERINARY]', '(Z)-5-((5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-PYRROLIDIN-1-YLETHYL)-1H-PYRROLE-3-CARBOXAMIDE', '1H-PYRROLE-3-CARBOXAMIDE, 5-((Z)-(5-FLUORO-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(1-PYRROLIDINYL)ETHYL)-', '5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide', 'PHA291639', 'Toceranib [USAN:INN]', 'toceranibum', 'Palladiar', '5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(PYRROLIDIN-1-YL)ETHYL)-1H-PYRROLE-3-CARBOXAMIDE', '5-(5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', 'TOCERANIB [INN]', 'TOCERANIB [MI]', 'CHEMBL13608', 'BDBM4818', 'GTPL11619', 'DTXCID80111567', 'SRSGVKWWVXWSJT-ATVHPVEESA-N', 'PHA 291639E', 'MFCD16038046', 'AKOS024457864', 'CS-0241', 'PHA 291639ESU11654', 'compound 12f [PMID: 12646019]', 'NCGC00378902-03', 'NCGC00378902-05', '5-[(Z)-(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamide', 'AC-26968', 'AS-31877', 'HY-10330', 'BCP0726000021', '4720B', 'D08503', 'EN300-7399740', 'A874574', '5-[5-fluoro-2-oxo-1, 2-dihydro-indol-(3Z)-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', '5-[5-fluoro-2-oxo-1,2-dihydro-indol-(3 Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-pyrrolidin-1-yl-ethyl)-amide', 'Toceranib', 'Toceranib', '356068-94-5']	396.196154	2.43478	both	mcedrug	pluskal_fda_drugs_5005_N20_id
SEBIKDIMAPSUBY-RTJKDTQDSA-N	SEBIKDIMAPSUBY	CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	Crocin	"['Crocin', 'Gardenia Yellow', 'Crocin I', '42553-65-1', 'Crocine', '94238-00-3', 'alpha-Crocin', 'Crocin 1', 'crocin-1', 'Saffron', '.alpha.-crocin', 'Crocetin digentiobiose ester', 'bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', 'crocetin di-gentiobiose ester', 'CHEMBL446785', 'DTXSID7046172', 'CHEBI:79068', '877GWI46C2', '11012-59-2', 'Crocetin bis(gentiobiosyl) ester', 'NCGC00160471-01', ""Bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) 8,8'-diapo-psi,psi-carotenedioate"", '39465-00-4', 'all-trans-Crocetin di-beta-D-gentiobiosyl ester', 'Crocin A', 'bis(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', 'CCRIS 678', 'CCRIS 7705', 'crocetin digentiobiosyl ester', 'EINECS 255-881-6', 'BRN 6473367', 'UNII-F32BA2H92Z', 'UNII-877GWI46C2', 'Crocin-I', 'HSDB 8211', 'Natural red 1', 'EINECS 254-465-1', 'Natural yellow 19', 'crocetin digentiobioside', 'CROCIN [INCI]', 'CROCIN [WHO-DD]', 'trans-Crocetin di(beta-D-gentiobiosyl) ester', 'DTXCID201457', 'F32BA2H92Z', 'SCHEMBL1463936', 'bis(beta-D-gentiobiosyl) crocetin', 'HMS3887O07', 'Crocetin Di(Beta-Gentiobiosyl)Ester', 'HY-N0697', 'crocetin di-beta-D-gentiobiose ester', 'Tox21_111837', 'BDBM50260195', 's9511', 'AKOS015896765', 'DB11874', 'NCGC00160471-02', ""8,8'-Diapo-.psi.,.psi.-carotenedioic acid, bis(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl) ester"", ""8,8'-Diapo-psi,psi-carotenedioic acid, bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) ester"", ""beta-D-Glucopyranose, 6-O-beta-D-glucopyranosyl-, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate)"", 'FS-10544', 'CROCETIN DI-GENTIOBIOSE ESTER [MI]', 'CAS-42553-65-1', 'C.I. 75100', 'CS-0009714', 'trans-crocetin bis(beta-D-gentiobiosyl) ester', 'C08589', 'A872860', 'Q424767', 'TRANS-CROCETIN DI(.BETA.-D-GENTIOBIOSYL) ESTER', 'ALL-TRANS-CROCETIN DI-.BETA.-D-GENTIOBIOSYL ESTER', '(2E,4E,6E,8E,10E,12E,14E)-Bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl) 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', '(2E,4E,6E,8E,10E,12E,14E)-Bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', "".BETA.-D-GLUCOPYRANOSE, 6-O-.BETA.-D-GLUCOPYRANOSYL-, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-TETRAMETHYL-2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOATE)"", 'bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate', 'Crocin', 'Crocin', '42553-65-1']"	976.378753	-5.225199999999981	missing	mcedrug	pluskal_fda_drugs_5005_N20_id
WJFKNYWRSNBZNX-UHFFFAOYSA-N	WJFKNYWRSNBZNX	c1ccc2Sc3ccccc3Nc2c1	c1ccc2Sc3ccccc3Nc2c1	PHENOTHIAZINE	['PHENOTHIAZINE', '10H-Phenothiazine', '92-84-2', 'Thiodiphenylamine', 'Contaverm', 'Dibenzo-1,4-thiazine', 'Fenoverm', 'Phenosan', 'Feeno', 'Dibenzothiazine', 'Phenthiazine', 'Nemazine', 'Agrazine', 'Antiverm', 'Fentiazin', 'Helmetina', 'Lethelmin', 'Nemazene', 'Nexarbol', 'Padophene', 'Penthazine', 'Phenegic', 'Phenoverm', 'Phenovis', 'Phenoxur', 'Phenzeen', 'Souframine', 'Orimon', 'Reconox', 'Thiodiphenylamin', 'Wurm-Thional', 'AFI-Tiazin', 'Dibenzoparathiazine', 'Early bird wormer', '10H-Phenothiazin', 'Dibenzo-p-thiazine', 'Fenothiazine', 'Fenotiazina', 'Tiodifenilamina', 'Biverm', 'Thiodifenylamine', 'ENT 38', 'Phenthiazinum', 'Danikoropa', 'Phenothiazinum', 'Caswell No. 652', 'XL-50', 'Phenothiazine [INN]', 'phenothiazin', 'CCRIS 5877', 'EPA Pesticide Chemical Code 064501', 'HSDB 5279', 'UNII-GS9EX7QNU6', 'GS9EX7QNU6', 'Fenotiazina [INN-Spanish]', 'NSC 2037', 'NSC-2037', 'EINECS 202-196-5', 'Phenothiazinum [INN-Latin]', 'BRN 0143237', 'ENT-38', 'DTXSID5021126', 'CHEBI:37931', 'AI3-00038', 'MFCD00005015', 'CHEMBL828', 'MLS000069413', 'DTXCID301126', 'EC 202-196-5', '2,3:5,6-Dibenzo-1,4-thiazine', '4-27-00-01214 (Beilstein Handbook Reference)', 'Phenothiazine (INN)', 'NCGC00091146-02', 'NCGC00091146-04', 'SMR000059045', 'Fenotiazina (INN-Spanish)', 'Phenothiazinum (INN-Latin)', 'PHENOTHIAZINE (USP-RS)', 'PHENOTHIAZINE [USP-RS]', 'Fenothiazine [Dutch]', 'Fenotiazina [Italian]', 'Thiodifenylamine [Dutch]', 'Phenothiazine,C12H9NS,92-84-2', 'Thiodiphenylamin [German]', 'Tiodifenilamina [Italian]', 'CAS-92-84-2', 'Phenothiazine [INN:NF]', 'ALIMEMAZINE HEMITARTRATE IMPURITY C (EP IMPURITY)', 'ALIMEMAZINE HEMITARTRATE IMPURITY C [EP IMPURITY]', 'PROMETHAZINE HYDROCHLORIDE IMPURITY A (EP IMPURITY)', 'PROMETHAZINE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', 'Contraverm', 'a phenothiazine', 'Nemazine (veterinary)', 'Phenothiazine, >=98%', 'Opera_ID_1719', 'PHENOTHIAZINE [MI]', 'cid_7108', 'SCHEMBL9114', 'PHENOTHIAZINE [HSDB]', 'Nemazine [veterinary] (TN)', 'Oprea1_495637', 'MLS001424182', 'MLS002152928', 'MLS003166904', 'BIDD:GT0831', 'PHENOTHIAZINE [WHO-DD]', 'Phenothiazine, SAJ first grade', 'SCHEMBL2395921', '3-hydroxy-5-methylphenylbenzoate', 'CHEBI:37932', 'CHEBI:38093', 'WLN: T C666 BM ISJ', 'NSC2037', 'HMS1607G06', 'HMS2052I13', 'HMS2230N12', 'HMS3372C18', 'HMS3394I13', 'HMS3652J21', 'HMS3715J12', 'HMS3885P13', 'Pharmakon1600-01506171', 'PHENOTHIAZINE [GREEN BOOK]', 'AMY33413', 'HY-Y0055', 'Tox21_111090', 'Tox21_400010', 'BDBM50012855', 'NSC760392', 's4251', 'AKOS000119180', 'Tox21_111090_1', 'CCG-101115', 'DB11447', 'NC00365', 'NSC-760392', 'PS-3980', 'PHENOTHIAZINE, REFERENCE STANDARD', 'NCGC00091146-01', 'NCGC00091146-03', 'NCGC00091146-05', 'NCGC00091146-08', 'Phenothiazine, purum, >=98.0% (GC)', 'AC-10429', 'BP-31210', 'SY004343', 'CS-0008338', 'FT-0654203', 'NS00002986', 'P0106', 'SW197745-2', 'EN300-19084', 'Phenothiazine, Vetec(TM) reagent grade, 98%', 'D02601', 'F90393', 'AB00572590_12', 'Phenothiazine, VETRANAL(TM), analytical standard', 'Q410846', 'SR-01000721844', 'SR-01000721844-3', 'SR-01000721844-4', 'W-100270', 'F0266-2850', 'Z104472694', 'Phenothiazine, United States Pharmacopeia (USP) Reference Standard', '75788-67-9', 'InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13', 'PHENOTHIAZINE', 'Phenothiazine', '92-84-2']	199.04557	2.917560000000001	positive	mcedrug	pluskal_fda_drugs_5005_N20_id
KUVIULQEHSCUHY-XYWKZLDCSA-N	KUVIULQEHSCUHY	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C	CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	BECLOMETHASONE DIPROPIONATE	['BECLOMETHASONE DIPROPIONATE', 'Beclometasone dipropionate', '5534-09-8', 'Beclovent', 'Beconase', 'Vancenase', 'Sanasthmax', 'Becloforte', 'Sanasthmyl', 'Aerobec', 'Beclomet', 'Becotide', 'Entyderma', 'Korbutone', 'Propaderm', 'Vanceril', 'Becloturmant', 'Beclacin', 'Beclazone', 'Beclorhinol', 'Respocort', 'Ventolair', 'Aldecin', 'Viarox', 'Qvar', 'Propaderm Forte', 'Rino-clenil', 'Inalone R', 'Clenil-A', 'Alanase', 'Aldecina', 'Aldecine', 'Atomase', 'Beclate', 'Becodisks', 'Benconase', 'QNASL', 'Rhinosol', 'Turbinal', 'Clenil', 'Spir', 'Beclocort Nasel', 'Beclomet Nasal', 'Rhino Clenil', 'Inalone O', 'Beclometasone 17,21-dipropionate', 'SCH 18020W', 'Belchlorhinol', 'Qvar 80', 'Sanasthymyl', 'Anceron', 'Becloval', 'Beconasol', 'Inalone', 'Menaderm', 'Viarex', 'orBec', 'Vanceril Double Strength', 'Beclazone 250', 'QVAR 40', 'NASOBEC', 'ORBESHIELD', 'TOPSTER', 'CHEBI:3002', 'CLENIL A', 'SCH 8020W', 'SGX-201', 'SGX-202', 'SGX-203', 'SCH-18020W', 'Beclometasone dipropionato', 'EINECS 226-886-0', 'KW-053', '5B307S63B2', 'NSC-755901', 'MLS002154034', '(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione', 'DTXSID3048730', 'UNII-5B307S63B2', '9-Chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', '9-Chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', 'NSC 755901', 'Vancenase AQ', 'BECLOMETASONE DIPROPIONATE ANHYDROUS', 'BECLOMETASONE DIPROPIONATE, ANHYDROUS', 'BETAMETHASONE DIPROPIONATE IMPURITY E', 'Pregna-1,4-diene-3,20-dione, 9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11.beta.,16.beta.)-', 'TRIMBOW COMPONENT BECLOMETHASONE DIPROPIONATE', 'Beclomethasone dipropionate (USAN:USP)', 'Beclomethasone dipropionate [USAN:USP]', '(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(propionyloxy)acetyl]-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate', '9-chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate', 'BECLOMETHASONE DIPROPIONATE (USP-RS)', 'BECLOMETHASONE DIPROPIONATE [USP-RS]', 'BECLOMETASONE DIPROPIONATE (EP MONOGRAPH)', 'BECLOMETASONE DIPROPIONATE [EP MONOGRAPH]', 'BECLOMETHASONE DIPROPIONATE (USP IMPURITY)', 'BECLOMETHASONE DIPROPIONATE (USP MONOGRAPH)', 'BECLOMETHASONE DIPROPIONATE [USP IMPURITY]', 'BECLOMETHASONE DIPROPIONATE [USP MONOGRAPH]', 'Dipropionate, Beclomethasone', 'BECLOMETASONE DIPROPIONATE, ANHYDROUS (EP IMPURITY)', 'BECLOMETASONE DIPROPIONATE, ANHYDROUS [EP IMPURITY]', 'MFCD00135613', 'Beclovent (TN)', 'NCGC00094596-03', 'Beclomethasone dipropionate [USAN]', 'Vanceril (TN)', 'Prestwick_990', 'Qnasl (TN)', 'QVAR REDIHALER', 'Prestwick0_000855', 'Prestwick1_000855', 'Prestwick2_000855', 'Prestwick3_000855', 'beclomethasone-dipropionate', 'SCHEMBL6890', 'BSPBio_000869', 'SPBio_002790', 'Beclomethasone Dipropionate HFA', 'BPBio1_000957', 'GTPL5894', 'CHEMBL1200500', 'DTXCID6028656', 'BECLOMETHAZONE DIPROPIONATE', 'Beclomethasone dipropionate (USP)', 'HMS1570L11', 'HMS2097L11', 'HMS2235O23', 'HMS3259H03', 'HMS3714L11', 'Beclometasone dipropionate (JP17)', '9-Chloro-11.beta.,17,21-trihydroxy-16.beta.-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate', 'beclomethasone dipropionate anhydrous', 'Tox21_113168', 'HY-13571A', 's3078', 'AKOS015951275', 'AC-2159', 'CCG-220855', 'CS-1503', 'DB00394', 'NC00610', 'BECLOMETASONE DIPROPIONATE [JAN]', 'BECLOMETHASONE DIPROPIONATE [MI]', 'NCGC00179392-01', '[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate', 'CPD001233361', 'Pregna-1,4-diene-3,20-dione, 9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11beta,16beta)-', 'Pregna-1,4-diene-3,20-dione, 9-chloro-16-beta-methyl-11-beta,17,21-trihydroxy-, 17,21-dipropionate', 'SMR001233361', 'BECLOMETASONE DIPROPIONATE [WHO-DD]', 'BECLOMETASONE DIPROPIONATE [WHO-IP]', 'BECLOMETHASONE 17,21-DIPROPIONATE', 'BECLOMETHASONE DIPROPIONATE [VANDF]', 'CAS-5534-09-8', 'BECLOMETHASONE 17,21-DIPROPRIONATE', 'B4464', 'NS00000089', 'C07813', 'D00689', 'D89082', 'BECLOMETASONI DIPROPIONAS [WHO-IP LATIN]', 'BECLOMETHASONE DIPROPIONATE [ORANGE BOOK]', 'EN300-7480875', 'Q421475', 'BRD-K97810537-001-03-7', 'BRD-K97810537-001-13-6', 'Beclomethasone dipropionate, analytical standard, for drug analysis', 'Beclometasone (beclomethasone) dipropionate, British Pharmacopoeia (BP) Assay Standard', 'Beclomethasone dipropionate, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Beclomethasone Dipropionate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Beclomethasone dipropionate, United States Pharmacopeia (USP) Reference Standard', '(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate', '[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate', '2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate', '2-[(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1-(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl propanoate', '9alpha-chloro-16beta-methyl-3,20-dioxo-1,4-pregnadiene-11beta,17,21-triol 17,21-dipropionate', 'Beclometasone dipropionate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Beclometasone dipropionate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'BECLOMETHASONE DIPROPIONATE', 'Beclometasone dipropionate', '5534-09-8']	520.222781	4.086800000000004	both	mcedrug	pluskal_fda_drugs_5005_N20_id
OGQICQVSFDPSEI-UHFFFAOYSA-N	OGQICQVSFDPSEI	CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1	CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1	tazarotene	['tazarotene', '118292-40-3', 'Tazorac', 'Zorac', 'Avage', 'Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate', 'AGN-190168', 'Fabior', 'AGN 190168', 'tazaroteno', 'tazarotenum', 'Tazarotene (Avage)', 'UNII-81BDR9Y8PS', 'Idp-123', '81BDR9Y8PS', 'ARAZLO', 'DTXSID5046691', 'CHEBI:32184', '3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-, ethyl ester', 'CHEMBL1657', 'ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate', 'ethyl 6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate', 'DTXCID3026691', 'ethyl 6-(2-(4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate', 'DUOBRII COMPONENT TAZAROTENE', 'IDP-118 COMPONENT TAZAROTENE', 'MFCD00867628', 'TAZAROTENE COMPONENT OF DUOBRII', 'NCGC00167525-01', 'ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate', 'TAZAROTENE (MART.)', 'TAZAROTENE [MART.]', 'ethyl 6-[(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinate', 'C21H21NO2S', 'Suretin', 'Tazoral', 'Zora', '6-(4,4-Dimethyl-thiochroman-6-ylethynyl)-nicotinic acid ethyl ester', 'Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate;6-(4,4-dimethyl-thiochroman-6-ylethynyl)-nicotinic acid ethyl ester', 'Tazorac (TN)', 'Avage (TN)', 'CAS-118292-40-3', 'Acnitaz', 'ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate', 'ethyl 6-(2-(4,4-dimethylthiochroman-6-yl)-ethynyl)nicotinate', 'Ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)-ethynyl]nicotinate', 'Ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinate', 'Tazarotene (JAN/USAN/INN)', 'Tazarotene [USAN:INN:BAN]', 'Tazarotene Cream', 'ethyl 6-((4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl)nicotinate', 'Tazarotene,(S)', 'Tazarotene- Bio-X', 'AGN190168', 'Fabior (TN)', 'TAZAROTENE [MI]', 'TAZAROTENE [INN]', 'TAZAROTENE [JAN]', 'TAZAROTENE [INCI]', 'TAZAROTENE [USAN]', 'TAZAROTENE [VANDF]', 'SCHEMBL3134', 'TAZAROTENE [WHO-DD]', 'MLS003915630', 'BIDD:GT0293', 'GTPL6952', 'TAZAROTENE [ORANGE BOOK]', 'D05AX05', 'HMS3655K05', 'HMS3747C19', 'HMS3747E19', 'AMY31169', 'BCP22966', 'ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl] nicotinate', 'Tox21 112522', 'Tox21_112522', 'AC-755', 'BDBM50265951', 's1569', 'AKOS015902872', 'Tox21_112522_1', 'BS-1012', 'CCG-268046', 'CS-1029', 'DB00799', 'NCGC00167525-02', 'NCGC00167525-03', '6-[(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester', '6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]- 3-pyridinecarboxylic Acid Ethyl Ester', 'BT164442', 'HY-15388', 'SMR002096194', 'SY053169', 'BCP0726000163', 'NS00006771', 'SW220026-1', 'T3108', 'AGN190168, AGN-190168', 'D01132', 'AB01274801-01', 'AB01274801_02', 'A846572', 'SR-01000931253', 'Q-102516', 'Q3981685', 'SR-01000931253-2', 'Z1424590960', 'Ethyl  6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate', '6-(4,4-dimethylthiochroman-6-ylethynyl) nicotinic acid ethyl ester', '(+/-)OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLICACIDHYDROCHLORIDE', '6-(2-(4,4-dimethyl-thiochroman-6yl)ethynyl)-nicotinic acid ethyl ester', 'Ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate', '6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-3-Pyridinecarboxylic Acid, Ethyl Ester', '6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester', '6-[2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylicacidethylester', 'tazarotene', 'Tazarotene', '118292-40-3']	351.1293	4.104650000000003	positive	mcedrug	pluskal_fda_drugs_5005_N20_id
AQHHHDLHHXJYJD-UHFFFAOYSA-N	AQHHHDLHHXJYJD	CC(C)NCC(O)COc1cccc2ccccc12	CC(C)NCC(O)COc1cccc2ccccc12	propranolol	['propranolol', 'Propanolol', '525-66-6', 'beta-Propranolol', 'Betalong', 'Euprovasin', 'Proprasylyt', 'Reducor', 'Propanalol', 'Anapriline', 'Propanix', 'propranololo', 'Corpendol', 'Sawatal', 'dl-propranolol', 'Sumial', 'Inderal', 'Racemic propranolol', 'Propranololum', 'D,L-Propranolol', '(+-)-Propranolol', 'racemic-Propranolol', '.beta.-Propranolol', '1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol', 'CCRIS 3082', '1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol', '1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol', 'Propanolol [INN-Spanish]', 'UNII-9Y8NXQ24VQ', 'Propranololum [INN-Latin]', 'EINECS 208-378-0', 'EINECS 235-867-6', '9Y8NXQ24VQ', 'hemangiol', '1-Isopropylamino-3-(1-naphthyloxy)-2-propanol', 'Bedranol', 'CHEBI:8499', '2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-', '(+/-)-propranolol', '2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-', 'CHEMBL27', '1-Isopropylamino-3-(naphthalen-1-yloxy)-propan-2-ol', 'AY-64043-', 'Betadren', 'DTXSID6023525', '2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, (+-)-', '2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-', 'Inderex', 'Inderol', 'Pranolol', 'Propranolol (INN)', '(1)-1-(Isopropylamino)-3-(naphthyloxy)propan-2-ol', '13013-17-7', '1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol', 'PROPRANOLOL [INN]', '2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (+-)-', 'Inderal hydrochloride', 'Propanolol (INN-Spanish)', 'Propranololum (INN-Latin)', 'Propranololo [DCIT]', '3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol', 'Propranalol', 'Propranolol [INN:BAN]', 'AY 20694', 'b-Propranolol', 'rac-Propanolol', 'Propranolol (TN)', 'Dociton (Salt/Mix)', 'Inderal (Salt/Mix)', 'Obsidan (Salt/Mix)', 'Propanolol,(+/-)', 'PROPRANOLOL, d', 'Avlocardyl (Salt/Mix)', 'beta-Propranolol;Dociton', 'PROPANOLOL(-)', 'PROPRANOLOL [MI]', 'Prestwick0_000952', 'Prestwick1_000952', 'Prestwick2_000952', 'Prestwick3_000952', 'PROPRANOLOL,(+)', 'PROPRANOLOL,(-)', 'Spectrum2_001301', 'Spectrum2_001699', 'Spectrum3_000883', 'Spectrum3_001071', 'Spectrum4_000974', 'Spectrum4_001222', 'Spectrum5_000751', '(.+/-.)-Propranolol', 'PROPRANOLOL [VANDF]', 'SCHEMBL3955', '3-[(methylethyl)amino]-1-naphthyloxypropan-2-ol', 'Lopac0_000896', 'Oprea1_304193', 'BSPBio_000944', 'BSPBio_002682', 'CBDivE_006180', 'GTPL564', 'KBioGR_001347', 'KBioGR_001684', 'KBioGR_002515', 'KBioSS_002523', 'PROPRANOLOL [WHO-DD]', 'DivK1c_000023', 'SPBio_001361', 'SPBio_001658', 'SPBio_003093', '(+)-Propranolol hydrochloride; (R)-(+)-Propranolol hydrochloride', '1-(Isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol', 'BPBio1_001040', 'DTXCID903525', 'ICI 45520 (Salt/Mix)', 'NSC 91523 (Salt/Mix)', 'SCHEMBL12264958', 'BDBM25761', 'HY-B0573B', 'KBio1_000023', 'KBio2_002515', 'KBio2_005083', 'KBio2_007651', 'KBio3_001766', 'KBio3_001902', 'KBio3_002993', 'C07AA05', 'cMAP_000071', 'NINDS_000023', '(A+/-)-Propranolol hydrochloride', '[2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine', 'Bio1_000367', 'Bio1_000856', 'Bio1_001345', 'HMS2090L21', 'HMS3428G03', 'BCP26001', 'BCP31343', 'PDSP1_000767', 'PDSP1_001607', 'PDSP1_001608', 'PDSP2_000755', 'PDSP2_001591', 'PDSP2_001592', 'AKOS000588816', 'AKOS016050338', 'CCG-103643', 'DB00571', 'FE-0204', 'SDCCGSBI-0050871.P004', 'IDI1_000023', 'NCGC00015798-04', 'NCGC00015798-05', 'NCGC00015798-06', 'NCGC00015798-07', 'NCGC00015798-08', 'NCGC00015798-09', 'NCGC00015798-15', 'NCGC00015798-19', 'NCGC00024690-02', 'NCGC00024690-03', 'SBI-0050871.P003', 'AB00053537', 'CS-0069968', 'NS00000196', 'EN300-40731', 'C07407', 'D08443', 'G60902', 'AB00053537-10', 'AB00053537_11', 'AB00053537_12', '1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol', 'L000679', 'Q423364', '1(-alpha-naphthoxy)-3-(iso-propylamino)-2-propanol', '1-(alpha-naphthoxy)-3-(iso-propylamino)-2-propanol', '1-(alpha-naphthoxy)-3-(isopropylamino)-2-propanol', '1-isopropylamino-3-(naphthalen-1-yloxy)propan-2-ol', 'W-109550', '1-(isopropylamino)-3-naphthalen-1-yloxy-propan-2-ol', 'BRD-A10070317-003-06-9', 'BRD-A10070317-003-17-6', '1-((1-Methylethyl)amino)-3-(1-naphthyloxy)-2-propanol', '1-(1-Naphthyloxy)-2-hydroxy-3-(isopropylamino)propane', 'F0001-3681', '1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol', '1H-Pyrrole-2-carboxylic acid, 4-acetyl-5-methyl-3-(trifluoromethyl)-, ethyl ester', 'Propranolol (hydrochloride)', '318-98-9', 'propranolol', 'Propranolol (hydrochloride)', '318-98-9']	259.157229	1.6866699999999994	positive	mcedrug	pluskal_fda_drugs_5005_N20_id
USRHYDPUVLEVMC-FQEVSTJZSA-N	USRHYDPUVLEVMC	CN(C)C(CCOc1cccc2ccccc12)c1ccccc1	CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1	Dapoxetine	['Dapoxetine', '119356-77-3', '(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine', 'Dapoxetine [INN]', 'Dapoxetinum', 'Dapoxetina', 'Kutub', 'LY 210448', 'LY-210448', 'LY210448', '(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine', 'DTXSID0057627', 'GB2433A4M3', 'Benzenemethanamine, N,N-dimethyl-alpha-[2-(1-naphthalenyloxy)ethyl]-, (alphaS)-', 'C21H23NO', 'Dapoxetinum [INN-Latin]', 'Dapoxetina [INN-Spanish]', 'Dapoxetine (Free Base)', 'Dapoxetin', 'UNII-GB2433A4M3', 'S-(+)-N,N-Dimethyl-a-[2-(naphthalenyloxy)ethyl]benzenemethanamine', 'DAPOXETINE [MI]', 'DAPOXETINE [MART.]', 'DAPOXETINE [WHO-DD]', 'SCHEMBL34479', 'GTPL7901', 'CHEMBL2110900', 'DTXCID1031416', 'CHEBI:135962', 'USRHYDPUVLEVMC-FQEVSTJZSA-N', 'EX-A4045', 'HY-B0304', 'Tox21_113784', 'AKOS015895183', 'Benzenemethanamine, N,N-dimethyl-alpha-(2-(1-naphthalenyloxy)ethyl)-, (+)-', 'DB04884', 'NCGC00253658-01', 'NCGC00253658-02', 'AC-22603', 'AS-72866', 'CAS-119356-77-3', 'NS00010178', 'AB01274725-01', 'AB01274725_02', 'A804264', 'Q424965', 'dimethyl[(1S)-3-(naphthalen-1-yloxy)-1-phenylpropyl]amine', 'N,N-dimethyl-alpha-[2-(1-naphthalenyloxy)ethyl]-Benzenemethanamine', '(+)-(S)-N,N-DIMETHYL-.ALPHA.-(2-(1-NAPHTHYLOXY)ETHYL)BENZYLAMINE', 'BENZENEMETHANAMINE, N,N-DIMETHYL-.ALPHA.-(2-(1-NAPHTHALENYLOXY)ETHYL)-', '(S-(+)-N,N-Dimethyl-a-[2-(naphthalenyloxy)ethyl]benzenemethanamine hydrochloride;D-Dapoxetine hydrochloride', 'Dapoxetine hydrochloride', '129938-20-1', 'Dapoxetine HCl', 'Priligy', '(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine hydrochloride', 'LY-210448 hydrochloride', 'LY210448 HCl', 'Dapoxetine (hydrochloride)', 'Dapoxetine, HCl', 'Dapoxetine hydrochloride [USAN]', 'U4OHT63MRI', '(+)-Dapoxetine hydrochloride', 'Dapoxetine (as hydrochloride)', 'Dapoxetine hydrochloride (Priligy)', '129938-20-1 (HCl)', 'LY 210448 hydrochloride', 'Dapoxetine hydrochloride (USAN)', 'UNII-U4OHT63MRI', 'Dapoxetine .hcl', 'D-dapoxetine HCL', 'C21H23NO.HCl', 'Dapoxetine (hydrochloride)?', 'SCHEMBL119037', 'CHEMBL2106574', 'HY-B0304A', 'DTXSID20926531', '(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride', 'EX-A4046', 'LY-210448 hydrochloride;(S)-N,N-dimethyl-1-phenyl-3-(1-naphthalenyloxy)propanamine hydrochloride', 'DAPOXETINE HYDROCHLORIDE [MI]', 'HB1788', 's1869', '(+)-(S)-N,N-Dimethyl-alpha-(2-(1-naphthyloxy)ethyl)benzylamine hydrochloride', 'AKOS015889488', 'CCG-267940', 'KS-5240', 'DAPOXETINE HYDROCHLORIDE [MART.]', 'DAPOXETINE HYDROCHLORIDE [WHO-DD]', 'AC-22602', 'BD164348', 'Dapoxetine hydrochloride, >=98% (HPLC)', 'D4761', 'SW219444-1', 'D03649', 'F15016', 'J-005725', 'Q27290682', '(S)-N,N-Dimethyl-3-(1-naphthyloxy)-1-phenyl-1-propylamine Hydrochloride', '(S)-N,N-Dimethyl-3-(1-naphthyloxy)-1-phenylpropylamine Hydrochloride', '(S)-N,N-Dimethyl-alpha-[2-(1-naphthyloxy)ethyl]benzylamine Hydrochloride', '(+)-(S)-N,N-DIMETHYL-.ALPHA.-(2-(1-NAPHTHYLOXY)ETHYL)BENZYLAMINE HYDROCHLORIDE', '(S)-N,N-Dimethyl-?-[2-(1-naphthalenyloxy)ethyl]benzenemethanamine hydrochloride', '(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-aminehydrochloride', '(S)-N,N-Dimethyl-alpha-[2-(1-naphthaleny loxy)ethyl]benzenemethanamine hydrochloride', 'Benzenemethanamine, N,N-dimethyl-a-[2-(1-naphthalenyloxy)ethyl]-,hydrochloride, (S)-', 'Benzenemethanamine, N,N-dimethyl-alpha-(2-(1-naphthalenyloxy)ethyl)-, hydrochloride, (S)-', 'N,N-Dimethyl-3-[(naphthalen-1-yl)oxy]-1-phenylpropan-1-amine--hydrogen chloride (1/1)', 'BENZENEMETHANAMINE, N,N-DIMETHYL-.ALPHA.-(2-(1-NAPHTHALENYLOXY)ETHYL)-, HYDROCHLORIDE, (S)-', 'Benzenemethanamine, N,N-dimethyl-alpha-(2-(1-naphthalenyloxy)ethyl)-, hydrochloride, (alphaS)-', 'Dapoxetine', 'Dapoxetine (hydrochloride)', '129938-20-1']	305.177964	3.9660600000000032	positive	mcedrug	pluskal_fda_drugs_5005_N20_id
XTNGUQKDFGDXSJ-ZXGKGEBGSA-N	XTNGUQKDFGDXSJ	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1	Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Canagliflozin	['Canagliflozin', '842133-18-0', 'Invokana', 'Canagliflozin anhydrous', 'TA-7284', 'JNJ-28431754', 'JNJ 24831754ZAE', 'Canagliflozin [INN]', 'Canagliflozin hydrate', '(2S,3R,4R,5S,6R)-2-(3-((5-(4-FLUOROPHENYL)THIOPHEN-2-YL)METHYL)-4-METHYLPHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL', 'TA 7284', '1-(Glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene', 'JNJ 28431754', 'CHEBI:73274', '6S49DGR869', '(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol', '(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol', '(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol', 'D-Glucitol,1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, (1S)-', '(1s)-1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-d-glucitol', '(2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol', 'UNII-6S49DGR869', 'MFCD18251436', 'JNJ 24831754AAA', 'JNJ 24831754', 'CANAGLIFLOZIN [MI]', 'MLS006011126', 'SCHEMBL157162', 'CANAGLIFLOZIN [WHO-DD]', 'GTPL4582', 'CHEMBL2048484', 'HSDB 8284', 'AMY3291', 'XTNGUQKDFGDXSJ-ZXGKGEBGSA-N', 'BCPP000303', 'DTXSID601004469', 'JNJ 28431754AAA', 'BDBM50386885', 's2760', 'AKOS025401827', 'BCP9000477', 'CCG-229581', 'CS-0522', 'DB08907', 'KS-1443', 'NCGC00346691-02', '(1S)-1,5-Anhydro-1-c-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol', 'AC-26303', 'HY-10451', 'SMR004702906', 'NS00099376', 'SW219119-1', 'A25050', 'EN300-6733492', 'J-500391', 'Q5030940', 'Z2235801995', '(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methyl-phenyl)-D-glucitol', '(1S)-1,5-ANHYDRO-1-C-(3-((5-(4-FLUOROPHENYL)THIOPHEN-2-YL)METHYL)-4-METHYLPHENYL)-D- GLUCITOL', 'D-Glucitol, 1,5-anhydro-1-C-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-    methylphenyl)-, (1S)-', 'D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4- methylphenyl)-, (1s)-', 'D-GLUCITOL, 1,5-ANHYDRO-1-C-(3-((5-(4-FLUOROPHENYL)-2-THIENYL)METHYL)-4-METHYLPHENYL)-', 'JNJ24831754ZAE; TA 7284;(2S,3R,4R,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol', 'Canagliflozin', 'Canagliflozin', '842133-18-0']	444.140673	2.36946	both	mcedrug	pluskal_fda_drugs_5005_N20_id
OEKWJQXRCDYSHL-FNOIDJSQSA-N	OEKWJQXRCDYSHL	CCCSc1nc(NC2CC2c2cc(F)c(F)cc2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1	CCCSc1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1	Ticagrelor	['Ticagrelor', '274693-27-5', 'Brilinta', 'Brilique', 'AZD6140', 'Possia', 'AZD-6140', 'AR-C126532XX', 'AZD 6140', 'TICARGRELOR', 'UNII-GLH0314RVC', 'GLH0314RVC', 'CHEBI:68558', '(1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', 'HSDB 8306', 'DTXSID901009337', '(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '1,2-Cyclopentanediol, 3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-1,2,3-triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-', 'TICAGRELOR (MART.)', 'TICAGRELOR [MART.]', 'TICAGRELOR (USP-RS)', 'TICAGRELOR [USP-RS]', '(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-DIFLUOROPHENYL)CYCLOPROPYL]AMINO]-5-(PROPYLTHIO)-3H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDIN-3-YL]-5-(2-HYDROXYETHOXY)-1,2-CYCLOPENTANEDIOL', 'Ticagrelor  Form', 'TICAGRELOR (EP MONOGRAPH)', 'TICAGRELOR [EP MONOGRAPH]', 'compound 17 (PMID: 17827008)', 'compound 17 [PMID: 17827008]', '(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino]-5-(propylthio)- 3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '1,2-Cyclopentanediol,3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-,(1S,2S,3R,5S)-', 'Ticagrelor [USAN]', '[14C]-Ticagrelor', 'ticagrelorum', 'Ticagrelor [USAN:INN:BAN]', 'AR-C 126532XX', 'Brilinta (TN)', '(1S,2S,3R,5S)-3-(7-(((1R)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylsulfanyl)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', 'Ticagrelor- Bio-X', 'AR-C126532', 'TICAGRELOR [MI]', 'TICAGRELOR [INN]', 'TICAGRELOR [JAN]', 'TICAGRELOR [VANDF]', 'TICAGRELOR [WHO-DD]', 'Ticagrelor (JAN/USAN/INN)', 'TICAGRELOR [EMA EPAR]', 'CHEMBL398435', 'GTPL1765', 'SCHEMBL1979652', 'TICAGRELOR [ORANGE BOOK]', 'B01AC24', 'EX-A503', 'Ticagrelor (Brilinta,AZD6140)', 'OEKWJQXRCDYSHL-FNOIDJSQSA-N', 'DTXCID501436166', 'HMS3885B03', '(1S,2S,3R,5S)-3-(7-(((1S,2S)-2-(3,4-difluorophenyl)cyclopropyl)aMino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', 'BDBM50397205', 'MFCD09954148', 's4079', 'AKOS015900739', 'AM85693', 'CCG-269870', 'CS-0619', 'DB08816', 'EX-6274', 'AR-C 126532XX;AZD6140', 'NCGC00379052-01', 'NCGC00379052-02', 'AC-24755', 'AS-19943', 'BT164470', 'HY-10064', 'NS00098771', 'D09017', 'AB01565855_02', 'A850981', 'EN300-19659674', 'Q420542', 'J-016772', 'J-524969', 'Z2235802088', '(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy) cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2 diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-D1,2-Cyclopentanediolifluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol', '(1s,2s,3r,5s)-3-[7-[[(1r,2s)-2-(3,4-difluorophenyl)-cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3]-triazolo[4,5-d]pyrimidine-3-yl]-5-(2-hydroxyethoxy) cyclopentane-1,2-diol', '(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[5,4-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol', 'Ticagrelor', 'Ticagrelor', '274693-27-5']	522.186081	1.0419499999999997	both	mcedrug	pluskal_fda_drugs_5005_N21_id
KKZJGLLVHKMTCM-UHFFFAOYSA-N	KKZJGLLVHKMTCM	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12	mitoxantrone	['mitoxantrone', '65271-80-9', 'Mitozantrone', 'Mitoxanthrone', 'Mitoxantron', 'DHAQ', 'Mitoxantrona', 'Mitoxantronum', 'Misostol', 'Mitoxantrone [INN]', 'Mitoxantronum [INN-Latin]', 'Mitoxantrona [INN-Spanish]', 'CCRIS 7604', 'NSC 279836', 'NSC-279836', 'UNII-BZ114NVM5P', 'DHAD', 'BZ114NVM5P', 'NSC279836', '1,4-Bis(2-(2-hydroxyethylamino)ethyl)amino)-5,8-dihydroxyanthraquinone', '1,4-Dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione', 'BRN 2795126', 'Mitoxantrone (INN)', 'Mitoxantrone free base', 'CHEBI:50729', '5,8-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-1,4-dihydroxyanthraquinone', '1,4-Dihydroxy-5,8-bis(2-((2-hydroxyethyl)amino)ethylamino)-9,10-anthracenedione', '1,4-Dihydroxy-5,8-bis(5-hydroxy-3-azapentylamino)anthrachinon', '1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione', '1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-', 'MLS002703044', 'DTXSID4046947', '65271-80-9 (free base)', 'MFCD00242942', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione', 'ANTHRAQUINONE, 5,8-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-1,4-DIHYDROXY-', '1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione', 'NSC299195', 'NSC301739', 'MITOXANTRONE (IARC)', 'MITOXANTRONE [IARC]', 'Mitoxantronum (INN-Latin)', 'Mitoxantrona (INN-Spanish)', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione', '1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione', 'MIX', 'MLS001333711', '9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-', 'Misostol (TN)', 'NCGC00015693-02', 'Mitoxantrone (free base)', 'SMR000058480', 'Mitoxantrone [INN:BAN]', 'CAS-70476-82-3', 'DHAQ (*Diacetate salt*)', 'SR-01000076001', 'Mitoxantrone base', '2fum', '1,4-DIHYDROXY-5,8-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-9,10-ANTHRACENEDIONE', '1,4-dihydroxy-5,8-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione', '1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthracene-9,10-dione', 'Immunex (Salt/Mix)', 'dihydroxyanthracenedione', 'Spectrum_001655', 'CHEMBL58', 'Prestwick0_000385', 'Prestwick1_000385', 'Prestwick2_000385', 'Prestwick3_000385', 'Spectrum2_000908', 'Spectrum3_001590', 'Spectrum4_000866', 'Spectrum5_001205', 'Lopac-M-6545', 'MITOXANTRONE [MI]', 'cid_4212', 'Neuro_000153', 'SCHEMBL3000', 'MITOXANTRONE [VANDF]', 'BIDD:PXR0181', 'Lopac0_000779', 'BSPBio_000569', 'BSPBio_003160', 'KBioGR_001531', 'KBioSS_002135', 'DivK1c_000516', 'MITOXANTRONE [WHO-DD]', 'SPBio_000756', 'SPBio_002490', 'BPBio1_000627', 'GTPL7242', 'DTXCID2026947', 'BDBM67690', 'cid_5458171', 'KBio1_000516', 'KBio2_002135', 'KBio2_004703', 'KBio2_007271', 'KBio3_002660', 'L01DB07', 'NINDS_000516', 'HMS2090D05', 'HMS3655E20', 'KUC108634N', 'BCP02861', 'CCG-36371', 's1889', 'Mitoxantrone hydrochloride (Salt/Mix)', 'AKOS005564036', 'BCP9000931', 'DB01204', 'KSC-19-204', 'SDCCGSBI-0050757.P004', 'IDI1_000516', 'SMP2_000179', 'NCGC00015693-01', 'NCGC00015693-03', 'NCGC00015693-04', 'NCGC00015693-05', 'NCGC00015693-06', 'NCGC00015693-08', 'NCGC00015693-13', 'NCGC00015693-23', 'NCGC00162251-01', 'AS-35321', 'HY-13502', 'MITOXANTRONE, Mitoxantrone Hydrochloride, Mitoxantrone dihydrochloride, MITOXANTHRONE HYDROCHLORIDE', 'NCI60_002276', 'NCI60_002535', 'SMR001549953', 'SY226320', 'SBI-0050757.P003', 'AB00053716', 'M3133', 'NS00008439', 'SW196745-6', 'VU0244399-2', 'D08224', 'EN300-117257', 'AB00053716-18', 'AB00053716-19', 'AB00053716-22', 'AB00053716_23', 'AB00053716_24', 'Q239426', 'SR-01000076001-7', 'BRD-K21680192-001-01-5', 'BRD-K21680192-001-11-4', 'BRD-K21680192-300-05-2', 'BRD-K21680192-300-07-8', 'BRD-K21680192-300-09-4', 'BRD-K21680192-300-10-2', 'BRD-K21680192-300-12-8', '1,4-bis[2-(2-hydroxyethylamino)-ethylamino]-5,8-dihydroxyanthraquinone', '1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-dihydroxyanthraquinone', '1,4-dihydroxy-5,8-bis[[2-(2-hydroxyethylamino)ethyl]amino]anthraquinone', '9, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl] amino]-', '1,3-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9, 10-anthracenedione', '1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9, 10-anthroquinone', '1,4-Dihydroxy-5,8-bis-[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthraquinone', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;hydrochloride', '1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;hydrochloride', '1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;hydrochloride', 'MITOXANTRONE; 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE', 'mitoxantrone', 'Mitoxantrone', '65271-80-9']	444.200885	-2.044079999999996	both	mcedrug	pluskal_fda_drugs_5005_N21_id
HZZVJAQRINQKSD-PBFISZAISA-N	HZZVJAQRINQKSD	O=C(O)C1C(=CCO)OC2CC(=O)N21	O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21	CLAVULANIC ACID	['CLAVULANIC ACID', 'Clavulanate', '58001-44-8', 'Acido clavulanico', 'Acide clavulanique', 'Clavulansaeure', 'Antibiotic MM 14151', 'acidum clavulanicum', 'MM 14151', '(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'BRL-14151', 'Serdaxin', 'Sodium Clavulanate', 'BRL 14151', 'Clavulanate acid', 'clavulonic acid', 'CHEBI:48947', 'Acidum clavulanicum [INN-Latin]', 'rx-10100', '(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'EINECS 261-069-2', '3008-B', 'BRN 0787059', 'Clavulanic acid (INN)', 'UNII-23521W1S24', 'CHEMBL777', '(Z)-(2R,5R)-3-(2-Hydroxyethyliden)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptan-2-carbonsaeure', '23521W1S24', 'DTXSID2022830', 'Clavulansaeure [INN]', '4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R-(2-alpha,3Z,5-alpha))-', 'CLAVULANIC ACID [INN]', 'CLAVULANATE LITHIUM', 'CLAVULANIC ACID (MART.)', 'CLAVULANIC ACID [MART.]', 'Acidum clavulanicum (INN-Latin)', 'Clavulox', 'Clavulinic Acid', 'Acide clavulanique [INN-French]', 'Acido clavulanico [INN-Spanish]', 'Clavulox (TN)', '(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', 'Clavulanic acid [INN:BAN]', 'Clavulanateacid', 'Clavulansaure', 'BRL14151', '4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R-(2alpha,3Z,5alpha))', 'Epitope ID:117130', 'CLAVULANATE [VANDF]', 'SCHEMBL6093', 'SCHEMBL34260', 'BSPBio_002430', 'CLAVULANIC ACID [MI]', 'DTXCID702830', 'GTPL11128', 'CLAVULANIC ACID [WHO-DD]', 'HY-A0256', 'BDBM50021959', 'AKOS016009164', 'DB00766', 'NCGC00188985-01', '4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R,3Z,5R)-', 'MS-23077', 'SBI-0206779.P001', 'CS-0017600', 'NS00068017', 'C06662', 'D07711', 'EN300-7431555', 'Q415709', '1365254-41-6', '4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3-(2-HYDROXYETHYLIDENE)-7-OXO-, (2R-(2.ALPHA.,3Z,5.ALPHA.))-', '4-OXA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3-(2-HYDROXYETHYLIDENE)-7-OXO-, (2R-(2alpha,3Z,5alpha))-', '66428-09-9', '61177-44-4', 'LITHIUM CLAVULANATE', 'DTXSID0046012', 'Clavulanate (lithium)', 'lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'CHEMBL9306', 'Lithium (2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'NCGC00096009-01', 'EINECS 262-639-3', '7V8MJK33EJ', 'DTXCID8026012', 'HY-A0256B', 'JMRXTGCDVQLAFM-JSYANWSFSA-M', 'Tox21_111547', 'AKOS024258636', 'Lithium (2R-(2alpha,3(Z),5alpha))-3-(2-hydroxyethylidene)-4-oxa-7-oxo-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'MS-20826', 'CAS-61177-44-4', 'CS-0103016', 'C-6661', 'C16078', 'A923973', 'Clavulanate lithium salt, Antibiotic for Culture Media Use Only', '4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, lithium salt (1:1), (2R,3Z,5R)-', '4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, monolithium salt, [2R-(2alpha,3Z,5alpha)]-', 'Lithium(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'CLAVULANIC ACID', 'Clavulanate (lithium)', '61177-44-4']	199.048072	-1.0956	missing	mcedrug	pluskal_fda_drugs_5005_N21_id
GBBJCSTXCAQSSJ-XQXXSGGOSA-N	GBBJCSTXCAQSSJ	Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O	Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O	Clevudine	"['Clevudine', '163252-36-6', 'L-FMAU', 'Levovir', '1-((2S,3R,4S,5S)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione', 'Clevudine (Levovir)', 'IN51MVP5F1', '1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)thymine', ""2'-Fluoro-5-methyl-beta-L-arabinofuranosyluracil"", 'Clevudine (USAN)', 'MFCD00935785', '1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione', 'CLEVUDINE [USAN]', '1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-.beta.-L-arabinofuranosyl)-5-methyl-', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-beta-L-arabinofuranosyl)-5-methyl-', '1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Clevudine [USAN:INN]', 'UNII-IN51MVP5F1', 'DTXSID2057659', 'Revovir', 'Clevudine (Form 2)', '1-(2-Deoxy-2-fluoro-ss-L-arabinofuranosyl)-5-methyl-2,4-(1H,3H)-pyrimidinedione', 'CLEVUDINE [INN]', 'CLEVUDINE [MI]', 'CLEVUDINE [WHO-DD]', '1027764-72-2', 'MLS006011168', 'SCHEMBL233494', 'CHEMBL458875', 'CHEBI:135964', 'GBBJCSTXCAQSSJ-XQXXSGGOSA-N', 's3001', 'AKOS015951181', 'AC-1177', 'CCG-267053', 'DB06683', 'DS-3428', '1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione', 'NCGC00371259-05', 'AM807730', 'BP-58600', 'SMR004702937', 'NS00068073', 'D03537', 'EN300-7388490', 'A855725', ""2'-Fluoro-5-methyl-.beta.-L-arabinofuranosyluracil"", 'Q1100864', '1-(2-deoxy-2-fluoro-beta-l-arabinofuranosyl) thymine', '1-(2-DEOXY-2-FLUORO-.BETA.-L-ARABINOFURANOSYL)THYMINE', '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-|A-L-arabinofuranosyl)-5-methyl-', '1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-5-methyl-pyrimidin-2-one', 'Clevudine', 'Clevudine', '163252-36-6']"	260.08085	0.1787899999999999	negative	mcedrug	pluskal_fda_drugs_5005_N21_id
NSTRIRCPWQHTIA-DTRKZRJBSA-N	NSTRIRCPWQHTIA	CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)NC(=O)CCCSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	Carbetocin	['Carbetocin', '37025-55-1', 'Pabal', 'Carbetocino', 'Carbetocinum', 'CHEBI:59204', 'LV-101', 'Carbetocinum [INN-Latin]', 'Carbetocino [INN-Spanish]', 'deamino-2-O-methyltyrosine-1-carbaoxytocin', '1-Butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin', '88TWF8015Y', '1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin', 'FE 992097', 'FE-992097', 'C45H69N11O12S', 'CARBETOCIN [MI]', 'CARBETOCIN [INN]', 'CARBETOCIN [USAN]', 'CARBETOCIN [MART.]', 'CARBETOCIN [WHO-DD]', 'SCHEMBL39224', 'Carbetocin [USAN:INN:BAN]', 'UNII-88TWF8015Y', 'CHEMBL3301668', 'GTPL11169', 'DTXSID90897527', '1-Carbaoxytocin, 1-butanoic acid-2-(O-methyl-L-tyrosine)-', '(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide', 'WHO 5014', 'EINECS 253-312-6', 'BDBM50044677', 'MFCD01076600', 'AKOS015994647', 'DB01282', 'HS-2007', 'NCGC00485451-02', 'HY-17573', 'NS00056256', 'A823503', 'Carbetocin 100 microg/mL in Acetonitrile:Methanol', 'Q5037853', '1-Buttersaeure-2-(3-(4-methoxyphenyl)-L-alanin)oxytocin', '1-Carboxytocin, 1-butanoic acid-2-(O-methyl-L-tyrosine)-', 'ethyl?2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate', '(2S)-2-{[(2S)-1-{[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide', '1-[6-(2-amino-2-oxo-ethyl)-9-(3-amino-3-oxo-propyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-12-sec-butyl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide; 2,2,2-t;Carbetocin', '1-{[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide', 'GLYCINAMIDE, N-(4-MERCAPTO-1-OXOBUTYL)-O-METHYL-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-, CYCLIC (1->5)-THIOETHER', 'O-METHYL-N-(4-SULFANYLBUTANOYL)-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-GLYCINAMIDE CYCLIC (1->5)-THIOETHER', 'Carbetocin (acetate)', '1631754-28-3', 'Carbetocin acetate', 'Carbetocin acetate(37025-55-1 free base)', '1936459-26-5', 'SCHEMBL19745049', 'HY-17573A', 'CS-0012390', 'D81076', 'Carbetocin', 'Carbetocin (acetate)', '1631754-28-3']	987.484788	-3.018020000000016	both	mcedrug	pluskal_fda_drugs_5005_N21_id
DIJBBUIOWGGQOP-QGVNFLHTSA-N	DIJBBUIOWGGQOP	CC(=O)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	pregnenolone sulfate	['pregnenolone sulfate', '1247-64-9', 'Pregnenolone monosulfate', '5-Pregnen-3beta-ol-20-one sulfate', '(3beta)-3-(sulfooxy)pregn-5-en-20-one', 'Pregn-5-en-20-one, 3-(sulfooxy)-, (3beta)-', '[3H]pregnenolone sulphate', 'CHEBI:35420', '[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate', '3beta-Hydroxypregn-5-en-20-one sulfate', 'CHEMBL1179605', '04Y4D91RG0', '20-oxopregn-5-en-3beta-yl sulfate', 'Pregnenolone hydrogen sulfate', 'Pregn-sulf', 'pregnenolone sulphate', '[3H]-pregnenolone sulfate', 'UNII-04Y4D91RG0', 'A8W', 'PREGS', '5-pregnen-3 beta-ol-20-one sulfate', '3beta-Hydroxy-5-pregnen-20-one monosulfate', 'Pregnenolone 3beta-sulfate', 'SCHEMBL307805', 'GTPL4290', 'GTPL6504', '3beta-sulfoxypregn-5-en-20-one', 'DTXSID60924910', '5-Pregnen-3beta-sulfate-20-one', 'HY-B1739', '20-Oxo-5-pregnen-3beta-yl sulfate', 'BDBM50503144', 'CMC_13403', 'LMST05020014', 'AKOS040735355', 'NCGC00485084-01', '20-Oxopregn-5-en-3-yl hydrogen sulfate', '3b-Hydroxy-5-pregnen-20-one monosulfate', 'Pregn-5-en-20-on-3beta-yl sulfuric acid', 'pregn-5-en-3beta-ol-20-one-3beta-sulfate', '20-oxopregn-5-en-3beta-yl hydrogen sulfate', 'CS-0013751', 'NS00074280', 'C18044', 'G12464', 'Q7239912', 'Pregn-5-en-20-one, 3-(sulfooxy)-, (3beta)- (9CI)', 'PREGN-5-EN-20-ONE, 3-(SULFOOXY)-, (3.BETA.)-', 'Pregn-5-en-20-one-3beta-yl sulfate Pregnenolone 3-sulfate', 'Pregn-5-en-20-one, 3beta-hydroxy-, hydrogen sulfate (7CI,8CI)', '(3S,8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecah', '[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid', 'pregnenolone sulfate', 'Pregnenolone monosulfate', '1247-64-9']	396.197045	4.342400000000003	both	mcedrug	pluskal_fda_drugs_5005_N21_id
YOZBGTLTNGAVFU-UHFFFAOYSA-N	YOZBGTLTNGAVFU	Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1	Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1	Roxadustat	['Roxadustat', '808118-40-3', 'FG-4592', 'FG4592', 'Roxadustat (FG-4592)', 'ASP1517', 'N-[(4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]glycine', 'ASP 1517', '2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid', 'Roxadustat [USAN:INN]', 'UNII-X3O30D9YMX', 'X3O30D9YMX', 'FG 4592', 'Glycine, N-[(4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]-', 'ASP-1517', 'CHEMBL2338329', '(((4-Hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)carbonyl)amino)acetic acid', '(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)glycine', 'N-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)carbonyl]glycine', 'Evrenzo', '2-(4-hydroxy-1-Methyl-7-phenoxyisoquinoline-3-carboxaMido)acetic acid', 'n-((4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl)glycine', '2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid', 'C19H16N2O5', 'roxadustatum', 'GLYCINE, N-((4-HYDROXY-1-METHYL-7-PHENOXY-3-ISOQUINOLINYL)CARBONYL)-', '8HO', 'Evrenzo (TN)', 'Fg-4592[roxadustat]', 'ROXADUSTAT [INN]', 'ROXADUSTAT [JAN]', 'ROXADUSTAT [USAN]', 'Roxadustat(FG-4592)', 'ROXADUSTAT [WHO-DD]', 'MLS006010023', 'Roxadustat (JAN/USAN/INN)', 'SCHEMBL523705', 'GTPL8454', 'DTXSID60230644', 'EX-A390', 'CHEBI:132774', 'YOZBGTLTNGAVFU-UHFFFAOYSA-N', 'BCPP000230', 'HMS3654M03', 'AMY16514', 'BCP02523', 'BDBM50431015', 'FG-4592,ASP1517', 'MFCD20040519', 's1007', 'AKOS026674331', 'BCP9000684', 'CCG-268052', 'CS-1094', 'DB04847', 'SB16615', 'NCGC00346527-01', 'NCGC00346527-07', 'AC-31003', 'AS-17052', 'HY-13426', 'SMR004701207', 'NS00018371', 'SW219900-1', 'D10593', 'J-522733', 'Q27088611', '2-[[4-hydroxy-1-methyl-7-(phenoxy)isoquinoline-3-carbonyl]amino]acetic acid', 'N-[(4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]-glycine, Roxadustat', 'Roxadustat', 'Roxadustat', '808118-40-3']	352.105922	0.93045	both	mcedrug	pluskal_fda_drugs_5005_N21_id
YKPUWZUDDOIDPM-SOFGYWHQSA-N	YKPUWZUDDOIDPM	COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1	COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1	Capsaicin	"['Capsaicin', '404-86-4', '(E)-Capsaicin', 'Zostrix', 'Qutenza', 'CAPSAICINE', 'Styptysat', 'Axsain', 'trans-Capsaicin', 'Isodecenoic acid vanillylamide', 'Ausanil', 'E-CAPSAICIN', 'Mioton', 'NGX-4010', 'trans-8-Methyl-N-vanillyl-6-nonenamide', 'FEMA No. 3404', 'Dolenon', 'Ovocap', '(E)-8-Methyl-N-vanillyl-6-nonenamide', 'Capzasin-hp', 'Caswell No. 158', 'Togarashi orenji', 'ALGRX 4975', 'C18H27NO3', 'Ratden pe 40', 'NCI-C56564', 'NSC 56353', 'Capsaicinoid', 'CCRIS 1588', 'CHEBI:3374', 'HSDB 954', 'Transacin', '7553-53-9', '8-Methyl-N-vanillyl-trans-6-nonenamide', '(e)-n-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'Zostrix HP', 'NGX-1998', 'EINECS 206-969-8', 'UNII-S07O44R1ZM', 'MFCD00017259', 'NSC-56353', 'trans-Capsaicin-d3', '(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'EPA Pesticide Chemical Code 070701', 'N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-trans-6-enamide', 'BRN 2816484', 'S07O44R1ZM', 'DTXSID9020241', 'Capsaicin (JAN/USP)', '6-Nonenamide, 8-methyl-N-vanillyl-, (E)-', 'NSC56353', 'ZOSTRIX (TN)', '1217899-52-9', 'Cntx-4975', '(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6E)-', 'DTXCID30241', 'ALGRX-4975', 'CHEMBL294199', '6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (E)-', 'Capsaicin [in oleoresin of capsicum]', 'N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide', 'NCGC00017337-02', 'Capsaicin (USP:INN)', 'Capsaicin [USP:INN]', '8-Methyl-N-Vanillyl-6-Nonenamide', '8-Methyl-N-vanillyl-(trans)-6-nonenamide', '(E)-N-((4-Hydroxy-3-methoxyphenyl)-methyl)-8-methyl-6-nonenamide', '(E)-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide', '6-Nonenamide, (E)-N-((4-hydroxy-3-methoxy-phenyl)methyl)-8-methyl', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (E)-', 'CAPSAICIN (MART.)', 'CAPSAICIN [MART.]', '(E)-N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-8-METHYL-6-NONENAMIDE', 'CAPSAICIN (USP-RS)', 'CAPSAICIN [USP-RS]', 'Capsaicin [USAN]', 'CAPSAICIN (USP MONOGRAPH)', 'CAPSAICIN [USP MONOGRAPH]', 'Capsicine', 'Vanilloid', 'Zacin', '6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-', 'Capsaicin Patch', 'Capsaicin (in oleoresin of capsicum)', '(6E)-N-{[4-hydroxy-3-(methyloxy)phenyl]methyl}-8-methylnon-6-enamide', '6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (6E)-', 'NGX 4010', 'SR-05000001861', 'capsaicinum', 'neurotoxic', 'Capsaicina', 'Isodecenoate', 'Zucapsaicin;Civamide;cis-Capsaicin', 'Capsacin', 'Capsimide', 'N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide', 'Neuriterx', 'Neuritrx', 'Adlea', 'Awaye', '8-Methyl-N-vanillyl-6-nonenamide, (E)-', 'BioMega', 'TNP00277', 'Ageranium Patch', 'Capsaicin Cream', 'Capsaicin Heat', 'Castiva Warming', 'Guardania Pain', 'Medicated Heat', 'Rugby Capsaicin', '(E)-N-[(4-Hydroxy-3-methoxyphenyl)-methyl]-8-methyl-6-nonenamide', 'Satogesic Hot', 'MediRelief Hot', 'SprayPain Away', 'epsilon-capsaicin', 'Pure Relief', 'CVS Capsaicin', 'Painazin CP', 'Bio-Sorb', 'capsacin(E)', 'Capsaicin Extract', 'NobleAid CapsAid', 'Qutenza;Vanilloid', 'Melt Pain Away', 'Red Hot', 'PainBloc24', 'Capsaicin,(S)', 'Nufabrx Back Wrap', 'Nufabrx Neck Wrap', 'Gellert Joint Care', 'Nufabrx Arm Sleeve', '4DY', 'CAS-404-86-4', 'Omega 3', 'Prestwick_204', 'CVS Roll-On', 'Nufabrx Calf Sleeve', 'Nufabrx Knee Sleeve', 'Capsaicin (Natural)', 'Capsaicin 0.15', 'Capsaisin 0.1%', 'depletes Substance P', 'LivReliefPain Relief', 'CAPSAISIN', 'CAPZIX', 'Nufabrx Ankle Sleeve', 'Nufabrx Wrist Sleeve', 'REZIL', 'FlexxSonicPain Relief', 'Hot SpotPoint Relief', 'Capsaicin 0.05%', 'Capsaicin 0.15%', 'Capsaicin 0.25%', 'Capsaicin Pain Relief', 'Rugby Capsaicin Cream', 'capsaicin 0.075%', 'LEADER CAPSAICIN', 'MEIJER CAPSAICIN', 'A2A ARTHRITIS', 'Coralite Medicated Heat', 'HOT PAIN RELIEF', 'RETADOLORPain Relief', 'Sure Relief SR Relief', 'Sure Result SR Relief', 'Walgreens Capsaicin Hot', 'starbld0019180', 'Campo pharma Muscle hot', 'CAPSAICIN [INN]', 'CAPSAICIN [JAN]', 'Capsaicin 0.1 Percent', 'CAPSAICIN [MI]', 'isoamyl4-methoxycinnamate', '6-Nonenamide, (E)-', 'Capsaicin(E/Z-Mixture)', 'EQUI-BLOCKORIGINAL', 'CAPSAICIN [HSDB]', 'CAPSAICIN [INCI]', 'Nufabrx Lower Leg Sleeve', 'Prestwick2_000879', 'Prestwick3_000879', 'Spectrum5_000538', 'Zostrix Original Strength', 'CAPSAICIN [VANDF]', 'CAPSAICIN, NATURAL', 'CapsaicinTopical Analgesic', 'QC Arthritis Pain Relief', 'SCREAMIN HOT TOAST', 'Wellness Products VictoRx', 'CapsaicinExternal Analgesic', 'Medicated Compression Sock', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide, (E)-', 'Nufabrx Foot/Ankle Sleeve', 'Nufabrx Hand/Wrist Sleeve', 'Wellness Products J-FLEX', 'CVS Medicated Heat 1 ct', 'SINSINPAS HOT LARGE', '2-Count HEAT PATCHES', 'UPCMLD-DP092', 'Capsaicin 0.075 Percent', 'EQUI-BLOCKDT FORMULA', 'CAPSAICIN [WHO-DD]', 'SCHEMBL8085', 'SCHEMBL8086', 'CANNAVERA PAIN RELIEF', 'CAPSAICIN HOT PATCHES', 'EARTHS CARE ARTHRITIS', 'MR3H3', 'Revlex Arthritis Pain Relief', 'Solstice Capsaicin Patch Hot', 'BSPBio_000957', 'BSPBio_001548', 'BSPBio_002917', 'CAPSAICIN [EMA EPAR]', 'CareALL Arthritis and Muscle', 'RITE AID CAPSICUM HOT', 'MLS002154049', 'N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide', 'ASTRAPHARM CHILLI BRAND', 'Capsaicin from Capsicum annuum', 'Capsaicin, analytical standard', 'SPECTRUM1501128', 'WellPatch Warming Pain Relief', 'BRONSON SOOTHE Pain Relief', 'FYZICAL SPORTS Pain Relief', 'Nufabrx Medicine Infused Socks', 'Rugby Arthritis Pain Relieving', 'Nufabrx Lower Leg Sleeve M/L', 'BPBio1_001053', 'Equate Capsaicin Pain Relieving', 'GTPL2486', 'HURT BLOCKER PROPain Relief', 'MEGxp0_001448', 'CAPSAICIN [ORANGE BOOK]', 'Nufabrx Lower Leg Sleeve XS/S', 'Good Neighbor Pharmacy Capsaicin', 'Methyl-N-vanillyl-6-noneneamide', 'UPCMLD-DP092:001', 'UPCMLD-DP092:002', 'BDBM20461', 'BDBM86537', 'Better Nature Pain Relief BalmX', 'CHEBI:94524', 'Fast Arthritis AidPain Relieving', 'HMS501B16', 'Rugby CapsaicinExternal Analgesic', 'Sherman and Clark Pain Relieving', 'Family Care Arthritis Pain Relief', 'Nufabrx Lower Leg Sleeve XL/XXL', 'Capsaicin 0.025% Topical Patch', 'Capzasin HP Arthritis Pain Relief', 'HMS1361N10', 'HMS1570P19', 'HMS1791N10', 'HMS1921H11', 'HMS1989N10', 'HMS2089N11', 'HMS2092D21', 'HMS2097P19', 'HMS2230O23', 'HMS3402N10', 'HMS3414F11', 'HMS3649N15', 'HMS3678F11', 'Penetrex(r) Arthritis Pain Relief', 'Pharmakon1600-01501128', 'Pure ReliefPenetrating Pain Relief', 'Capsaicin HP Arthritis Pain Relief', 'Frankie Avalons Zero Pain Roll On', 'Leader Capsaicin Pain Relief Cream', '8-Methyl-N-vanillyl-6E-nonenamide', 'AMY25669', 'beeRX Muscle and Joint Pain Relief', 'CVS Capsaicin arthritis pain relief', 'DCH Arthritis Pain Relief Roll-On', 'NGX-3781', 'NGX-7325', 'NSC_2548', 'Miracle Plus OvernightPain Relieving', 'Tox21_110817', 'Tox21_200315', 'CCG-39657', 'CCG-39908', 'EI-125', 'HB1179', 'HY-10448A', 'LMFA08020085', 'NSC757844', 's1990', 'Toplast Hot Capsaicin 0.025percent', 'Nufabrx Medicine Infused Ankle Sleeve', '(E)8-methyl-N-vanillyl-6-Nonenamide', 'AKOS007930159', 'AVON HeXashield Arthritis Pain Relief', 'Zostrix High Potency Foot Pain Relief', '(6E)-N-', 'CS-1518', 'DB06774', 'FYZICAL SPORTS Pain Relief 2 MILD', 'KS-5181', 'NSC-757844', 'SDCCGMLS-0066678.P001', 'TQ-1018', 'Capsaicin 10 microg/mL in Acetonitrile', 'Capsaicin, >=95%, from Capsicum sp.', 'Dr. Harveys Herbal Motion Pain Formula', 'IDI1_000354', 'IDI1_034018', 'SMP2_000337', 'NCGC00017337-03', 'NCGC00017337-04', 'NCGC00017337-05', 'NCGC00017337-06', 'NCGC00017337-07', 'NCGC00017337-08', 'NCGC00017337-09', 'NCGC00017337-10', 'NCGC00017337-11', 'NCGC00017337-12', 'NCGC00017337-13', 'NCGC00017337-17', 'NCGC00017337-18', 'NCGC00090853-01', 'NCGC00090853-02', 'NCGC00090853-03', 'NCGC00090853-04', 'NCGC00090853-06', 'NCGC00090853-07', 'NCGC00090853-08', 'NCGC00090853-09', 'NCGC00090853-10', 'NCGC00090853-11', 'NCGC00090853-12', 'NCGC00257869-01', 'USEPA/OPP Pesticide Code:  070701', 'AC-10114', 'CAPSAICIN HEAT PATCHES PAIN RELIEF', 'CAS_404-86-4', 'HY-10448', 'LS-14673', 'SMR000718774', 'CAPSAICIN (CONSTITUENT OF CAPSICUM)', 'SBI-0052593.P002', 'Dusel Warm Arthritis Dead Sea Salt Therapy', 'CS-0181240', 'Good Neighbor Capsaicin Heat Patch for Back', 'M1149', 'NS00004284', '(E)-8-Methyl-N-vanillyl-6-nonenamide(8cl)', 'C-1700', 'C06866', 'D00250', 'Rugby Arthritis Pain RelievingTopical Analgesic', 'AB00053098-11', 'AB00053098_12', 'ASTRAPHARM CHILLI BRAND EXTERNAL MEDICATED', 'Capsaicin, from Capsicum sp., >=50% (HPLC)', 'EN300-7544118', '826 - Capsaicin and heat units in chilli powder', 'CAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC]', 'CAPSAICIN HEAT PATCHES BACK AND LARGE AREAS', 'Q273169', 'AVON HeXashield Arthritis Pain ReliefCream Capsaisin', 'Hempvana Ultra Strength Pain Relief Cream-Deep Heat', 'SR-05000001861-1', 'SR-05000001861-4', 'SR-05000001861-5', 'SR-05000001861-6', 'SR-05000001861-9', 'Walgreens Arthritis Pain Relief Capsaicin Analgesic', 'BRD-K37056290-001-01-1', 'BRD-K50590187-001-06-6', 'Capsaicin, certified reference material, TraceCERT(R)', ""Flavor and Extract Manufacturers' Association No. 3404"", 'Capsaicin, European Pharmacopoeia (EP) Reference Standard', '(6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methyl-6-nonenamide #', 'Capsaicin, United States Pharmacopeia (USP) Reference Standard', 'Capsaicin; 8-Methyl-N-vanillyl-trans-6-nonenamide; NGX-4010', 'N-[(4-hydroxy-3-methoxyphenyl)methyl]-6E-8-methyl-nonenamide', 'N-(4-HYDROXY-3-METHOXYBENZYL)-8-METHYL-6-NONENAMIDE [FHFI]', 'trans-N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-6-nonenamide', '6-nonenamide,n-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-,(6e)-', 'Capsaicin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Capsaicin', 'Capsaicinoid', '404-86-4']"	305.199094	2.8100700000000005	positive	mcedrug	pluskal_fda_drugs_5005_N21_id
DKHGMERMDICWDU-GHDNBGIDSA-N	DKHGMERMDICWDU	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	menatetrenone	['menatetrenone', 'vitamin K2', 'Menaquinone-4', '863-61-6', 'Menaquinone 4', '11032-49-8', 'Kaytwo', 'Kefton-2', 'Menaquinone K4', 'Vitamin MK 4', 'vitamin K2(20)', 'Menatetrenona', 'Menatetrenonum', 'MENATETRANONE', '6041-00-5', 'Kaytwo n', '2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione', '2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone', 'MK-4', '2-Methyl-3-geranylgeranyl-1,4-naphthoquinone', 'MLS000028742', '2-Methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-dione', 'DTXSID6048969', 'CHEBI:78277', 'MFCD00079646', '2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthoquinone', '2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetrenyl)-1,4-naphthoquinone', 'SMR000058955', '27Y876D139', '1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-', '1,4-Naphthalenedione, 2-methyl-3-((2E,6E,10E)3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-', 'Vitamin K2(sub 20)', 'Menatetrenone [INN:JAN]', 'MK4', 'Menatetrenonum [INN-Latin]', 'K2(sub 20)', 'Menatetrenona [INN-Spanish]', 'Glakay', 'Vitamin K2(MK-4);Menaquinone K4', 'E3100', 'menaquinone(4)', 'UNII-27Y876D139', 'NCGC00183125-01', '2-methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)naphthalene-1,4-dione', 'Vitamin K2 (TN)', 'Opera_ID_148', '2-Methyl-3-tetraprenyl-1,4-naphthoquinone', 'Menadione sodium bisulfite;Vitamin K3 sodium bisulfite', 'MENATETRENONE [INN]', 'MENATETRENONE [JAN]', 'Vitamin K2 pound MK-7)', '2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthochinon', 'DSSTox_CID_28895', 'DSSTox_RID_80857', 'Menatetrenone (JP17/INN)', 'DSSTox_GSID_45406', 'MENAQUINONE 4 [MI]', '1,4-Naphthalenedione, 2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, (E,E,E)-', 'MENATETRENONE [MART.]', 'SCHEMBL434553', 'SCHEMBL571912', 'MENATETRENONE [WHO-DD]', 'CHEMBL259223', 'MQ-4', 'DTXCID3028895', 'MENAQUINONE-4 [USP-RS]', 'EX-A5474A', 'DKHGMERMDICWDU-GHDNBGIDSA-N', 'HMS2230J06', 'Ea-0167', 'AMY22672', 'HY-B2156', 'Tox21_110567', 'Tox21_113413', 'BDBM50423776', 's5082', 'AKOS025311021', 'AKOS037645019', 'Menaquinone (K2), analytical standard', 'CCG-269176', 'DB12148', '2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenedione', 'NCGC00181325-01', 'NCGC00181325-03', 'AS-17910', 'AS-56161', 'CAS-863-61-6', 'CS-0020307', 'M2398', 'Menaquinone 4(Mixture of cis-trans isomers)', 'NS00069524', 'D00100', 'E-0167', 'A935204', 'Q192354', '1,4-Naphthalenedione, 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-', '2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1,4-naphthoquinone', 'menatetrenone', 'Menaquinone-4', '863-61-6']	444.302831	8.808480000000003	missing	mcedrug	pluskal_fda_drugs_5005_N22_id
WFWLQNSHRPWKFK-UHFFFAOYSA-N	WFWLQNSHRPWKFK	O=c1[nH]c(=O)n(C2CCCO2)cc1F	O=c1[nH]c(=O)n(C2CCCO2)cc1F	tegafur	"['tegafur', 'Ftorafur', '17902-23-7', 'Futraful', 'Sinoflurol', 'Fental', 'Fluorofur', 'Citofur', 'Neberk', 'Coparogin', 'Furafluor', 'Furofutran', 'Nitobanil', 'Exonal', 'Fulfeel', 'Lifril', 'Lamar', 'Tefsiel C', 'Florafur', 'Riol', '5-fluoro-1-(tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione', 'FT-207', 'Franroze', 'Furflucil', 'Sunfral', '1-(2-Tetrahydrofuryl)-5-fluorouracil', '5-Fluoro-1-(tetrahydro-2-furyl)uracil', 'Fluorafur', 'Franrose', 'Phthorafur', 'Sunfural', 'Fulaid', 'MJF-12264', '2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-', '5-FLUORO-1-(TETRAHYDRO-2-FURFURYL)URACIL', 'Atillon', 'NSC-148958', '5-fluoro-1-(oxolan-2-yl)pyrimidine-2,4-dione', 'URACIL, 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-', 'FT 207', '5-Fluoro-1-(tetrahydro-2-furanyl)-2,4-pyrimidinedione', 'N1-(2-tetrahydrofuryl)-5-fluorouracil', 'TS-1', '1-(Tetrahydrofuran-2-yl)-5-fluorouracil', '5-Fluoro-1-(tetrahydrofuran-2-yl)uracil', 'Uracil, 1-(tetrahydrofuran-2-yl)-5-fluoro-', 'MFCD00012351', 'NSC 148958', '5-Fluoro-1-(tetrahydro-3-furyl)uracil', '1-(Tetrahydro-2-furanyl)-5-fluoro-2,4-pyrimidinedione', 'MLS000069497', 'CHEBI:32188', '1548R74NSZ', '5-fluoro-1-tetrahydrofuran-2-yl-pyrimidine-2,4-dione', 'SMR000059106', '2,4(1H,3H)Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-', 'Racemic Ftorafur', '82294-77-7', 'Phthorafur [Czech]', 'FT-207 (NSC 148958)', 'C8H9FN2O3', 'Tegafurum', 'Tegafurum [INN-Latin]', 'CCRIS 2762', 'FT207', 'EINECS 241-846-2', 'BRN 0525766', ""N1-(2'-Tetrahydrofuryl)-5-fluorouracil"", 'UNII-1548R74NSZ', 'N(sub 1)-(2-Tetrahydrofuryl)-5-fluorouracil', 'Tegafur [USAN:INN:BAN:JAN]', '1-(2-TETRAHYDROFORMYL)-5-FLUOROURACIL', ""N(sub 1)-(2'-Furanidyl)-5-fluouracil [Czech]"", 'NCGC00159418-02', 'NCGC00159418-05', 'Atillon (TN)', 'Tegafur ,(S)', ""N(sub 1)-(2'-Furanidyl)-5-fluouracil"", 'TS-1 (Salt/Mix)', 'TEGAFUR [USAN]', 'TEGAFUR [INN]', 'TEGAFUR [JAN]', 'TEGAFUR [MI]', 'Opera_ID_1726', 'TEGAFUR [MART.]', 'TEGAFUR [WHO-DD]', 'UPCMLD-DP063', 'SCHEMBL4552', 'TEGAFUR [EMA EPAR]', '5-24-06-00285 (Beilstein Handbook Reference)', 'MLS000759414', 'MLS001076521', 'MLS001424119', 'CHEMBL20883', 'Tegafur (JP17/USAN/INN)', 'F-5-FU', 'TEYSUNO COMPONENT TEGAFUR', 'UPCMLD-DP063:001', 'GTPL10513', 'DTXSID001009966', 'HMS1665I05', 'HMS2051B15', 'HMS2090K04', 'HMS2232E05', 'HMS3371H21', 'HMS3393B15', 'HMS3654P13', 'HMS3715D14', ""N1-(2'-Furanidyl)-5-fluouracil"", '5-Fluoro-1-(tetrahydro-2-furanyl)-2,4(1H,3H)-pyrimidinedione', 'BCP22714', 'TEGAFUR COMPONENT OF TEYSUNO', '5-fluoro-1-(tetrahydrofuran-2-yl)', ""N1-(2'-Furanidyl)-5-fluorouracil"", '5-fluoro-1-(oxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'CCG-50110', 'Tegafur, >=98% (HPLC), powder', '5-Fluoro-1-(2-tetrahydrofuryl)uracil', 'AKOS000121279', 'AC-2112', 'CCG-100959', 'CS-1128', 'DB09256', 'NC00209', '1-(tetrahydro-2-furyl)-5-fluorouracil', '2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, didehydroderiv.', '5-fluoro-1-(2-tetrahydrofuranyl)uracil', '5-fluoro-1-(tetrahydro-2-furyl)-uracil', 'N1 -(2-tetrahydrofuryl)-5-fluorouracil', 'NCGC00159418-04', 'AS-13528', 'BP-58663', 'HY-17400', 'Tegafur (FT-207; NSC 148958)', 'FT-0653732', 'FT-0654170', 'FT-0674829', 'FT-0693965', 'NS00007105', 'EN300-21668', 'D01244', 'AB00572620-15', 'A812417', 'Q413370', 'SR-01000639511', 'Q-201784', 'SR-01000639511-1', 'SR-01000639511-4', 'Z104508106', '5-fluoro-1-tetrahydro-furan-2-yl-1H-pyrimidine-2,4-dione', '5-Fluoro-1-tetrahydro-2-furanyl-2,4(1H,3H)-pyrimidinedione', '2, 4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-', 'tegafur', 'Tegafur', '17902-23-7']"	200.05972	1.7844799999999998	missing	mcedrug	pluskal_fda_drugs_5005_N22_id
UOACKFBJUYNSLK-XRKIENNPSA-N	UOACKFBJUYNSLK	CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2OC(=O)CCC1CCCC1	C[C@]12CC[C@@H]3c4c(cc(O)cc4)CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1	estradiol cypionate	['estradiol cypionate', '313-06-4', 'Depofemin', 'Depoestradiol', 'Depo-Estradiol', 'Depoestra', 'Estradep', 'Estrapo', 'Estro-Depo', 'Dep-Estro', 'Femogen CYP', 'Depoestradiol cypionate', 'Estradiol 17-cypionate', 'beta-Estradiol 17-cypionate', 'depGynogen', 'Pertradiol', 'Estradiol cyclopentylpropionate', 'E. Ionate P.A.', 'Neoginon Depositum', 'Estradiol (cypionate)', 'Estradiol 17-cyclopentylpropionate', 'Depo-estradiol cyclopentylpropionate', 'Estradiol cipionate', 'Estradiol 17beta-cypionate', 'NSC 3354', 'Cyclopentanepropionic acid, 17-ester with estradiol', 'NSC-3354', 'EINECS 206-237-8', 'Estradiol, 17-cyclopentanepropionate', 'Estradiol 17beta-cylopentylpropionate', 'UNII-7E1DV054LO', 'Estradiol 17beta-cyclopentanepropionate', 'BRN 3171075', '7E1DV054LO', 'DTXSID4022999', '17beta-Estradiol 17-cyclopentylpropionate', 'NSC3354', 'Estradiol cypionate (USP)', 'Estradiol cypionate [USP]', '17.beta.-Estradiol cypionate', 'Estradiol 17.beta.-cypionate', 'DTXCID302999', 'CHEBI:34745', '4-09-00-00047 (Beilstein Handbook Reference)', 'Estra-1,3,5(10)-triene-3,17-diol(17b)-, 17-cyclopentanepropanoate', 'MFCD00056558', 'Estradiol 17beta-cyclopentylpropionate', '17.beta.-Estradiol cyclopentylpropionate', 'Estradiol 17.beta.-cyclopentylpropionate', '17.beta.-Estradiol cyclopentanepropionate', 'Estradiol 17.beta.-cyclopentanepropanoate', 'Estradiol 17.beta.-cyclopentanepropionate', 'ESTRADIOL-17-CYCLOPENTANEPROPIONATE', 'LUNELLE COMPONENT ESTRADIOL CYPIONATE', '17.beta.-Estradiol 17-cyclopentylpropionate', 'Cyclopentanepropionic acid, 3-hydroxyestra-1,3,5(10)-trien-17beta-yl ester', 'Estra-1,3,5(10)-triene-3,17-diol, (17beta)-, 17-cyclopentanepropanoate', 'ESTRADIOL CYPIONATE COMPONENT OF LUNELLE', 'DEPO-TESTADIOL COMPONENT ESTRADIOL CYPIONATE', 'ESTRADIOL CYPIONATE COMPONENT OF DEPO-TESTADIOL', 'ESTRADIOL CIPIONATE (MART.)', 'ESTRADIOL CIPIONATE [MART.]', 'ESTRADIOL CYPIONATE (USP-RS)', 'ESTRADIOL CYPIONATE [USP-RS]', 'ECP (VAN)', 'CAS-313-06-4', 'SMR000058700', 'ESTRADIOL CYPIONATE (USP MONOGRAPH)', 'ESTRADIOL CYPIONATE [USP MONOGRAPH]', 'Estradiol 17-cyclopentanepropionate', 'Depestro', 'Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate', 'estradiol-cypionate', 'NCGC00166134-01', 'Depo-estradiol (TN)', 'Estradiol Cypionate salt', 'ESTRADIOLI CYPIONAS', 'SCHEMBL41551', 'MLS000069763', 'MLS001074891', '17beta-Estradiol 17-cypionate', 'CHEMBL1200973', 'HMS2234K11', 'ESTRADIOL CYPIONATE [VANDF]', '(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl 3-cyclopentylpropanoate', 'BCP11930', 'HY-B1100', 'Tox21_110003', 'Tox21_112331', 'Tox21_301818', 'Estra-1,3,5(10)-triene-3,17beta-diol 17-(cyclopentanepropionate)', 'ESTRADIOL CIPIONATE [WHO-DD]', 'ESTRADIOLI CYPIONAS [WHO-IP]', 's4046', '|A-Estradiol 17-Cyclopentylpropionate', 'AKOS015895730', 'Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-cyclopentanepropanoate', 'Tox21_112331_1', '.BETA.-ESTRADIOL 17-CYPIONATE', 'beta-Estradiol 17-Cyclopentylpropionate', 'CCG-268613', 'CS-4691', 'DB13954', 'KS-5296', 'Estradiol 17.beta.-cylopentylpropionate', 'ESTRADIOL CYPIONATE [ORANGE BOOK]', 'NCGC00013034-01', 'NCGC00166134-02', 'NCGC00166134-03', 'NCGC00255333-01', '(1S,11S,14S,15S,10R)-5-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]hepta deca-2,4,6-trien-14-yl 3-cyclopentylpropanoate', 'NCI60_002938', 'E0875', 'ESTRADIOL 17beta-CYCLOPENTANEPROPANOATE', 'NS00022039', 'D04063', 'EN300-19734590', 'Q5401760', 'W-106910', 'ESTRADIOL 17.BETA.-CYCLOPENTANEPROPANOATE [MI]', '1,3,5(10)-Estratriene-3,17beta-diol 17-cyclopentylpropionate', '3,17beta-Hydroxy-1,3,5(10)-estratriene 17-cyclopentylpropionate', '(17?)-3-Hydroxyestra-1,3,5(10)-trien-17-yl 3-cyclopentylpropanoate', '(17beta)-3-hydroxyestra-1(10),2,4-trien-17-yl 3-cyclopentylpropanoate', '17.beta.-[(3-Cyclopentylpropanoyl)oxy]estra-1,3,5(10)-trien-3-ol', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate', 'Estra-1,5(10)-triene-3,17-diol, (17.beta.)-, 17-cyclopentanepropanoate', 'Estradiol cypionate, United States Pharmacopeia (USP) Reference Standard', '(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 17.beta.-cyclopentanepropanoate', 'Cyclopentanepropionic acid, 3-hydroxyestra-1,3,5(10)-trien-17.beta.-yl ester', 'Estra-1,3,5(10)-triene-3,17-diol, (17.beta.)-, 17-cyclopentanepropanoate', '(1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl 3-cyclopentylpropanoate', 'estradiol cypionate', 'Estradiol (cypionate)', '313-06-4']	396.266445	5.5586700000000056	missing	mcedrug	pluskal_fda_drugs_5005_N22_id
XEYBRNLFEZDVAW-ARSRFYASSA-N	XEYBRNLFEZDVAW	CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	Prostaglandin E2	['Prostaglandin E2', 'Dinoprostone', 'PGE2', '363-24-6', 'Prostin E2', 'Prepidil', 'Cervidil', 'Minprostin E2', 'Propess', 'Minprositin E2', 'Dinoproston', 'Prostarmon E', '(15S)-Prostaglandin E2', 'Dinoprostonum', 'l-Prostaglandin E2', 'Cerviprost', 'Dinoprostona', 'Enzaprost E', 'PGE2alpha', 'l-PGE2', 'Prostaglandin E2alpha', '(5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', 'Cerviprime', 'Prostenone', 'U-12062', 'Dinoprostonum [INN-Latin]', 'Dinoprostona [INN-Spanish]', 'Dinoprostone Prostaglandin E2', '(E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid', 'NSC 165560', 'Prostaglandin E', 'U 12062', 'UNII-K7Q1JQR04M', 'EINECS 206-656-6', 'K7Q1JQR04M', 'NSC 196514', 'NSC-165560', 'NSC-196514', 'Prostaglandin E(2)', '[3H]PGE2', '(Z)-7-((1R,2R,3R)-3-Hydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl)hept-5-enoic acid', 'DTXSID4022947', 'CHEBI:15551', '[3H]prostaglandin E2', '7-(3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl)-5-heptenoic acid', 'l-7-(3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl)-5-heptenoic acid', '(-)-Prostaglandin E2', 'Prostaglandin E2 (GMP)', '(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate', 'CHEMBL548', '(5Z,13E)-(15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate', 'U-12,062', '5-Heptenoic acid, 7-(3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl)-', '5-Heptenoic acid, 7-(3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl)-, l-', 'Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11alpha,13E,15S)-', '(Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid', 'DTXCID002947', '(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', 'MFCD00077861', 'PGE2 alpha', '(Z)-7-[(1r,2r,3r)-3-Hydroxy-2-[(E,3s)-3-Hydroxyoct-1-Enyl]-5-Oxo-Cyclopentyl]hept-5-Enoic Acid', 'Prostglandin E2', 'Dinoprostone [USAN:USP:INN:BAN:JAN]', 'NCGC00092361-05', 'Prostaglandin E2.alpha.', 'Prostaglandin E2 alpha', 'Dinoprostonum (INN-Latin)', 'Dinoprostona (INN-Spanish)', 'Prosta-5,13-dien-1-oic acid, (5Z,11-alpha,13E,15S)-11,15-dihydroxy-9-oxo-', 'DINOPROSTONE (MART.)', 'DINOPROSTONE [MART.]', 'E2, Prostaglandin', 'DINOPROSTONE (USP-RS)', 'DINOPROSTONE [USP-RS]', 'alpha, PGE2', '9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid', 'E2alpha, Prostaglandin', 'DINOPROSTONE (EP MONOGRAPH)', 'DINOPROSTONE (USP IMPURITY)', 'DINOPROSTONE [EP MONOGRAPH]', 'DINOPROSTONE [USP IMPURITY]', 'alpha, Prostaglandin E2', 'E2 alpha, Prostaglandin', 'DINOPROSTONE (USP MONOGRAPH)', 'DINOPROSTONE [USP MONOGRAPH]', '7-[3-Hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]-5-heptenoic acid', 'Prostarmon E2', 'C20H32O5', 'Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11.alpha.,13E,15S)-', 'Dinoprostone (USAN:USP:INN:BAN:JAN)', 'Cervidil (TN)', 'Prepidil (TN)', '(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid', '(Z)-7-((1R,2R,3R)-3-hydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic acid', 'CAS-363-24-6', 'ALPROSTADIL IMPURITY G (EP IMPURITY)', 'ALPROSTADIL IMPURITY G [EP IMPURITY]', 'U,062', 'Prostin E2 (TN)', 'PGE2-[3,3,4,4-d4]', 'SR-05000001459', 'Dinoprostone (JAN/USP/INN)', '(5Z,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', 'BML1-F07', 'PGE(2)', 'Prosta-5, (5Z,11.alpha.,13E,15S)-11,15-dihydroxy-9-oxo-', 'Prosta-5, 11,15-dihydroxy-9-oxo-, (5Z,11.alpha.,13E,15S)-', 'Prosta-5, 11,5-dihydroxy-9-oxo-, (5Z,11.alpha.,13E,15S)-', '[3H]dinoprostone', '5-Heptenoic acid, 7-[3-hydroxy-2-(3-hydroxy-1-octenyl)-5-oxocyclopentyl]-', 'Glandin-E2', 'prosta-glandin e2', 'NCGC00092361-06', '(E,2R,3R)-7-[3-hydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]-5-oxocyclopentyl]-5-heptenoic acid', '(E,Z)-(1R,2R,3R)-7-[3-hydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]-5-oxocyclopentyl]-5-heptenoic acid', 'Prestwick_793', '(5Z,11-alpha,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', '(5Z,13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate', '(5Z,13E)-(15S)-11,15-dihydroxy-9-oxoprosta-5,13-dienoate', '[3H]prostin E2', 'BMS-279654 & PGE2', 'Dinoprostone beta-Cyclodextrin Clathrate', '(5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic', 'DINOPROSTONE [INN]', 'DINOPROSTONE [JAN]', 'DINOPROSTONE [USAN]', '(+/-)-Prostaglandin E2', 'Prostaglandin E2 (PGE2)', 'DINOPROSTONE [VANDF]', 'SCHEMBL25533', 'BSPBio_001490', 'DINOPROSTONE [WHO-DD]', 'PROSTAGLANDIN E2 [MI]', 'GTPL1883', 'GTPL1916', '[3H]-PGE2', 'BDBM35847', 'DTXSID00859353', 'G02AD02', 'DINOPROSTONE [ORANGE BOOK]', 'HMS1361K12', 'HMS1791K12', 'HMS1989K12', 'HMS2089D17', 'HMS3268J12', 'HMS3402K12', 'HMS3413C20', 'HMS3648F07', 'HMS3677C20', 'AMY30102', 'EX-A1773', 'P2E', 'Tox21_111196', 'HB3460', 'LMFA03010003', 'NSC165560', 'NSC196514', 's3003', '(5Z,11.alpha.,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', '(5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid', 'AKOS015920228', 'Tox21_111196_1', 'AC-6098', 'CCG-208092', 'CCG-208256', 'CS-6932', 'DB00917', 'HY-101952G', 'IDI1_033960', 'SMP2_000056', 'NCGC00092361-01', 'NCGC00092361-02', 'NCGC00092361-03', 'NCGC00092361-04', 'AS-71847', 'Dinoprostone 100 microg/mL in Acetonitrile', 'HY-101952', 'CS-0626105', 'NS00009026', 'P1884', 'C00584', 'D00079', 'Prostaglandin E2, >=93% (HPLC), synthetic', 'A823207', 'EN300-22411484', 'Q416554', 'SR-01000946417', 'J-502620', 'SR-01000946417-1', 'SR-05000001459-1', 'SR-05000001459-3', 'SR-05000001459-4', 'BRD-K26521938-001-04-9', '05D31BD5-818B-4A92-8CFC-BEC19926A5B3', '2-AMINO-1-BENZO[1,3]DIOXOL-5-YL-ETHANONEHYDROCHLORIDE', 'Dinoprostone, European Pharmacopoeia (EP) Reference Standard', '(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoic acid', '(5Z,13E,15S)-11-alpha,15-dihydroxy-9-oxoprost-5,13-dienoate', 'Dinoprostone, United States Pharmacopeia (USP) Reference Standard', '(5Z,11?,13E,15S)-11,15-Dihydroxy-9-oxo-prosta-5,13-dien-1oic acid', '(5Z,11I+/-,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid', '(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid', '(5Z,13E,15S)-11-alpha,15-dihydroxy-9-oxoprost-5,13-dienoic acid', '5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-oxo-rosta-5,13-dien-1-oic acid', 'Prostaglandin E2, synthetic, powder, BioReagent, suitable for cell culture', '(5Z,11alpha,12alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid', '(5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-o xo-prosta-5,13-dien-1oic acid', 'Prostaglandin E2, gamma-irradiated, powder, BioXtra, suitable for cell culture', '22230-04-2', 'Dinoprostone; (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid; PGE2', 'Prostaglandin E2', 'Prostaglandin E2', '363-24-6']	352.224974	3.251100000000002	negative	mcedrug	pluskal_fda_drugs_5005_N22_id
CULUWZNBISUWAS-UHFFFAOYSA-N	CULUWZNBISUWAS	O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1	O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1	BENZNIDAZOLE	['BENZNIDAZOLE', '22994-85-0', 'Radanil', 'Benznidazol', 'Benzonidazole', 'benzonidazol', 'Benznidazolum', 'Rochagan', 'Ro 07-1051', '1H-Imidazole-1-acetamide, 2-nitro-N-(phenylmethyl)-', 'N-benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide', 'N-Benzyl-2-nitroimidazole-1-acetamide', 'N-benzyl-2-(2-nitroimidazol-1-yl)acetamide', '2-Nitro-N-(phenylmethyl)-1H-imidazole-1-acetamide', 'N-Benzyl-2-nitroimidazol-1-yl-acetamide', 'Ro 71051', 'N-Benzyl-2-nitro-1H-imidazole-1-acetamide', 'Imidazole-1-acetamide, N-benzyl-2-nitro-', 'CCRIS 2200', 'NSC 299972', 'UNII-YC42NRJ1ZD', 'YC42NRJ1ZD', 'Benznidazol [INN-Spanish]', 'Benznidazolum [INN-Latin]', 'NSC-299972', 'Ro-7-1051', 'BRN 0551486', 'DTXSID9046570', 'Acetamide, N-benzyl-2-(nitroimidazol-1-yl)-', 'NSC299972', 'CHEMBL110', 'DTXCID7026570', 'RO-07-1051', 'CHEBI:133833', 'MMV688773', 'NCGC00166238-01', 'Ro 07-1051;Ro 71051', 'Benznidazol (Ro 07-1051; Ro 71051)', 'Benznidazol (INN-Spanish)', 'Benznidazolum (INN-Latin)', 'BENZNIDAZOLE (MART.)', 'BENZNIDAZOLE [MART.]', 'Benznidazole [INN]', 'SMR000857153', 'CAS-22994-85-0', 'SR-01000841264', 'N-benzyl-2-nitro-1-imidazoleacetamide', 'Ragonil', 'benznidazole (TN)', 'Rochagan (TN)', 'Radanil (TN)', 'BENZNIDAZOLE [MI]', 'Benznidazole (USAN/INN)', 'Benznidazole [USAN:INN]', 'BENZNIDAZOLE [USAN]', 'SCHEMBL45081', 'MLS001332409', 'MLS001332410', 'MLS001360496', 'BENZNIDAZOLE [WHO-DD]', 'BENZNIDAZOLE [WHO-IP]', 'SCHEMBL22493029', 'P01CA02', 'BENZNIDAZOLE [ORANGE BOOK]', 'HMS2233G13', 'HMS3369C11', 'HY-B1548', 'Tox21_112364', 'BDBM50089916', 'BENZNIDAZOLUM [WHO-IP LATIN]', 'MFCD00243089', 's3741', 'AKOS015916722', 'AKOS024283499', 'Tox21_112364_1', 'CCG-267054', 'DB11989', 'NCGC00166238-02', 'AS-68694', 'CS-0013411', 'FT-0662547', 'NS00068191', 'C74184', 'D02489', 'N-Benzyl-2-(2-nitro-imidazol-1-yl)-acetamide', 'EN300-1716737', 'N-benzyl-2-(2-nitro-1Himidazol-1-yl)acetamide', 'A912716', 'N-benzyl-2-(2-nitro-1H-imidazol-5-yl)acetamide', 'N-Benzyl-2-nitro-1H-imidazole-1-acetamide, 97%', 'Q425300', 'J-014932', 'SR-01000841264-3', 'SR-01000841264-4', '1H-Imidazole-1-acetamide,2-Nitro-n-(phenylmethyl)-', 'BRD-K56156805-001-05-4', '1H-Imidazole-1-acetamide, 2-nitro-N-(phenylmethyl)- [', 'Z2044771577', 'N-Benzyl-2-(2-nitro-imidazol-1-yl)-acetamide (Benznidazole)', 'Pyridinium,1-dodecyl-2-[(hydroxyimino)methyl]-,iodide(1:1)', 'BENZNIDAZOLE', 'Benznidazol', '22994-85-0']	260.09094	0.6723799999999998	both	mcedrug	pluskal_fda_drugs_5005_N22_id
JOOXLOJCABQBSG-UHFFFAOYSA-N	JOOXLOJCABQBSG	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	Fedratinib	['Fedratinib', '936091-26-8', 'Tg-101348', 'TG101348', 'SAR302503', 'SAR-302503', 'N-(tert-butyl)-3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide', 'SAR 302503', 'Inrebic', 'TG 101348', 'Fedratinib (SAR302503, TG101348)', 'UNII-6L1XP550I6', 'N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide', '6L1XP550I6', 'CHEMBL1287853', 'DTXSID90239483', '936091-26-8 (free base)', 'Benzenesulfonamide, N-(1,1-dimethylethyl)-3-((5-methyl-2-((4-(2-(1-pyrrolidinyl)ethoxy)phenyl)amino)-4-pyrimidinyl)amino)-', 'N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide', 'N-Tert-butyl-3-(5-methyl-2-(4-(2-pyrrolidin-1-yl-ethoxy)-phenylamino)-pyrimidin-4-ylamino)-benzenesulfonamide', 'N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide', 'N-TERT-BUTYL-3-((5-METHYL-2-(4-(2-(PYRROLIDIN-1-YL)ETHOXY)ANILINO(PYRIMIDIN-4-YL)AMINO)BENZENESULFONAMIDE', 'Fedratinib [USAN]', 'Fedratinib [USAN:INN]', 'TG101348 (SAR302503)', 'fedratinibum', '2TA', 'FEDRATINIB [MI]', 'FEDRATINIB [INN]', 'Fedratinib (USAN/INN)', 'FEDRATINIB [WHO-DD]', 'Fedratinib (TG101348)', 'TG101348(Fedratinib)?', 'MLS006011155', 'N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide', 'SCHEMBL263741', 'GTPL5716', 'CHEBI:91408', 'DTXCID10161974', 'EX-A170', 'L01XE57', 'HMS3295I03', 'HMS3656L19', 'HMS3744G17', 'HMS3868L03', 'BCP02300', 'BDBM50332294', 'MFCD12922515', 'NSC767600', 'NSC800099', 's2736', 'AKOS015842621', 'CCG-264990', 'CS-0052', 'DB12500', 'EX-5961', 'NSC-767600', 'NSC-800099', 'SB14604', 'NCGC00244252-01', 'NCGC00244252-07', 'AC-30260', 'AS-16248', 'HY-10409', 'N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino) pyrimidin-4-ylamino)benzenesulfonamide', 'SMR004702929', 'NS00071609', 'SW218187-2', 'A25534', 'D10630', 'F17372', 'J-523769', 'Q7670147', 'BRD-K12502280-001-01-5', 'Z2037280076', 'N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzene-1-sulfonamide', 'SAR302503, N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide', 'Fedratinib', 'Fedratinib', '936091-26-8']	524.25696	2.676050000000001	both	mcedrug	pluskal_fda_drugs_5005_N22_id
VWXRQYYUEIYXCZ-AVTFEHRISA-N	VWXRQYYUEIYXCZ	CCOc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC2=O)cc1	CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1	90779-69-4	['90779-69-4', '1-({(4r,7s,13s,16r)-7-(2-amino-2-oxoethyl)-13-[(2s)-butan-2-yl]-16-(4-ethoxybenzyl)-10-[(1r)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-l-prolyl-l-ornithylglycinamide', 'Atosiban (USAN/INN)', 'CHEMBL378642', 'SCHEMBL1648581', 'VWXRQYYUEIYXCZ-AVTFEHRISA-N', 'AMY25373', 'HY-17572', 'NS00004044', 'D03008', 'Q421322', 'Atosiban (acetate)', '914453-95-5', '90779-69-4', 'Atosiban (acetate)', '914453-95-5']	993.441209	-3.561720000000016	both	mcedrug	pluskal_fda_drugs_5005_N22_id
HFNKQEVNSGCOJV-OAHLLOKOSA-N	HFNKQEVNSGCOJV	N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	N#CC[C@H](C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1	Ruxolitinib	['Ruxolitinib', '941678-49-5', 'INCB018424', 'Ruxolitinib (INCB018424)', '(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile', 'INCB 018424', 'R-Ruxolitinib', 'INCB-018424', 'INC424', 'UNII-82S8X8XX8H', '82S8X8XX8H', 'CHEBI:66919', '(R)-ruxolitinib', 'INCB18424', 'INC 424', 'INC-424', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile', 'INCB-18424', 'HSDB 8259', 'DTXSID10240930', '(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(betaR)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile', '(3R)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile', '(3R)-3-CYCLOPENTYL-3-(4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PYRAZOL-1-YL)PROPANENITRILE', '1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-,(betaR)-', 'Ruxolitinib [INN]', 'Ruxolitinib [USAN:INN]', 'ruxolitinibum', 'INCB 18424', '(3R)-3-cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile', 'RXT', 'RUXOLITINIB [MI]', 'Ruxolitinib (USAN/INN)', 'INCB18424,Ruxolitinib', '1092939-15-5', 'RUXOLITINIB [USAN]', 'RUXOLITINIB [VANDF]', 'RUXOLITINIB [WHO-DD]', 'SCHEMBL171319', '(R)-Ruxolitinib (>90%)', 'GTPL5688', 'CHEMBL1789941', 'SCHEMBL16546708', 'DTXCID40163421', 'L01XE18', 'HFNKQEVNSGCOJV-OAHLLOKOSA-N', 'Oral JAK Inhibitor INCB18424', 'AMY24152', 'EX-A1670', 'BDBM50355501', 'MFCD12031592', 'NSC763371', 'NSC800874', 's1378', 'AKOS016842401', 'BCP9000784', 'CCG-264889', 'CS-0864', 'DB08877', 'NSC-763371', 'NSC-800874', 'NCGC00244253-01', 'NCGC00244253-02', 'NCGC00244253-11', 'NCGC00244253-12', 'AC-24280', 'AS-18619', 'HY-50856', 'A23578', 'D09959', 'AB01565782_02', 'EN300-18772174', 'Q7383611', 'BRD-K53972329-001-02-1', 'BRD-K53972329-001-03-9', '(3R)-3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile', '(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H -pyrazol-1-yl)-3-cyclopentylpropanenitrile', '3-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(beta-R)-1H-pyrazole-1-propanenitrile', '3R)-3-cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)pyrazol-1-yl)propanenitrile', 'A-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(AR)-1H-pyrazole-1-propanenitrile', '(?R)-?-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile; (3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile; (?R)-?-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile; INC 424; INCB 018424; Ruxolitinib', '(3R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile;Ruxolitinib', '1H-PYRAZOLE-1-PROPANENITRILE, .BETA.-CYCLOPENTYL-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (.BETA.R)-', '1H-PYRAZOLE-1-PROPANENITRILE, beta-CYCLOPENTYL-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (betaR)-', 'Ruxolitinib', 'Ruxolitinib', '941678-49-5']	306.159295	2.65794	positive	mcedrug	pluskal_fda_drugs_5005_N22_id
TXEIIPDJKFWEEC-UHFFFAOYSA-N	TXEIIPDJKFWEEC	O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2	O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2	TAFAMIDIS	"['TAFAMIDIS', '594839-88-0', 'Vyndamax', 'FX-1006', '2-(3,5-Dichlorophenyl)-1,3-Benzoxazole-6-Carboxylic Acid', '2-(3,5-Dichlorophenyl)-6-benzoxazole carboxylic acid', 'tafamidisum', '8FG9H9D31J', 'CHEBI:78538', '2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carboxylic acid', 'C14H7Cl2NO3', 'UNII-8FG9H9D31J', '2-(3,5-dichlorophenyl)benzoxazole-6-carboxylic acid', 'FX1006', 'FX-1005', 'PF-06291826(Tafamidis)', 'DTXSID00208185', '594839-88-0 (free acid)', 'MFCD16621109', '6-Benzoxazolecarboxylic acid, 2-(3,5-dichlorophenyl)-', 'TAFAMIDIS (MART.)', 'TAFAMIDIS [MART.]', 'Tafamidis [USAN]', 'Tafamidis [USAN:INN]', '4his', 'tafamidis-meglumine', 'Vyndamax (TN)', '3MI', 'TAFAMIDIS [INN]', 'TAFAMIDIS [JAN]', 'TAFAMIDIS [MI]', 'TAFAMIDIS [WHO-DD]', 'Tafamidis (JAN/USAN/INN)', 'SCHEMBL442508', 'GTPL8378', 'TAFAMIDIS [ORANGE BOOK]', 'CHEMBL2103837', 'DTXCID20130676', 'N07XX08', 'HMS3741E09', 'BCP29089', 'EX-A3575', 'BDBM50197883', 's6465', 'AKOS017550076', 'DB11644', 'VS-0125', 'NCGC00390731-01', '137464-18-7', 'HY-14852', 'SY217402', 'NS00072572', 'C75776', 'D09673', 'EN300-307185', 'A869196', 'Q519447', 'Z1443584665', 'Discontinued until Pfizer approves it for our agreement""""', '2-(3,5-Dichlorophenyl)-1,3-benzoxazole-6-carboxylic  acid', 'Tafamidis meglumine', '951395-08-7', 'TAFAMIDIS', 'Tafamidis meglumine', '951395-08-7']"	306.980298	3.636650000000001	negative	mcedrug	pluskal_fda_drugs_5005_O3_id
JOOXLOJCABQBSG-UHFFFAOYSA-N	JOOXLOJCABQBSG	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1	Fedratinib	['Fedratinib', '936091-26-8', 'Tg-101348', 'TG101348', 'SAR302503', 'SAR-302503', 'N-(tert-butyl)-3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide', 'SAR 302503', 'Inrebic', 'TG 101348', 'Fedratinib (SAR302503, TG101348)', 'UNII-6L1XP550I6', 'N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide', '6L1XP550I6', 'CHEMBL1287853', 'DTXSID90239483', '936091-26-8 (free base)', 'Benzenesulfonamide, N-(1,1-dimethylethyl)-3-((5-methyl-2-((4-(2-(1-pyrrolidinyl)ethoxy)phenyl)amino)-4-pyrimidinyl)amino)-', 'N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide', 'N-Tert-butyl-3-(5-methyl-2-(4-(2-pyrrolidin-1-yl-ethoxy)-phenylamino)-pyrimidin-4-ylamino)-benzenesulfonamide', 'N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide', 'N-TERT-BUTYL-3-((5-METHYL-2-(4-(2-(PYRROLIDIN-1-YL)ETHOXY)ANILINO(PYRIMIDIN-4-YL)AMINO)BENZENESULFONAMIDE', 'Fedratinib [USAN]', 'Fedratinib [USAN:INN]', 'TG101348 (SAR302503)', 'fedratinibum', '2TA', 'FEDRATINIB [MI]', 'FEDRATINIB [INN]', 'Fedratinib (USAN/INN)', 'FEDRATINIB [WHO-DD]', 'Fedratinib (TG101348)', 'TG101348(Fedratinib)?', 'MLS006011155', 'N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide', 'SCHEMBL263741', 'GTPL5716', 'CHEBI:91408', 'DTXCID10161974', 'EX-A170', 'L01XE57', 'HMS3295I03', 'HMS3656L19', 'HMS3744G17', 'HMS3868L03', 'BCP02300', 'BDBM50332294', 'MFCD12922515', 'NSC767600', 'NSC800099', 's2736', 'AKOS015842621', 'CCG-264990', 'CS-0052', 'DB12500', 'EX-5961', 'NSC-767600', 'NSC-800099', 'SB14604', 'NCGC00244252-01', 'NCGC00244252-07', 'AC-30260', 'AS-16248', 'HY-10409', 'N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino) pyrimidin-4-ylamino)benzenesulfonamide', 'SMR004702929', 'NS00071609', 'SW218187-2', 'A25534', 'D10630', 'F17372', 'J-523769', 'Q7670147', 'BRD-K12502280-001-01-5', 'Z2037280076', 'N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzene-1-sulfonamide', 'SAR302503, N-tert-butyl-3-(5-methyl-2-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)pyrimidin-4-ylamino)benzenesulfonamide', 'Fedratinib (hydrochloride hydrate)', '1374744-69-0', 'Fedratinib', 'Fedratinib (hydrochloride hydrate)', '1374744-69-0']	524.25696	2.676050000000001	both	mcedrug	pluskal_fda_drugs_5005_O3_id
WAZQAZKAZLXFMK-UHFFFAOYSA-N	WAZQAZKAZLXFMK	COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	Deracoxib	['Deracoxib', '169590-41-4', 'Deramaxx', '4-(3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl)benzenesulfonamide', 'SC 46', 'SC 59046', 'SC 046', 'C17H14F3N3O3S', 'SC-59046', 'deracoxibum', 'UNII-VX29JB5XWV', 'VX29JB5XWV', 'Deracoxib [USAN]', 'NSC-758935', 'DTXSID4045975', 'CHEBI:73032', '4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzenesulfonamide', 'CHEMBL28636', 'DTXCID2025975', 'Deracoxib (USAN)', 'MFCD09837763', '4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide', 'NSC 758935', 'NCGC00095312-01', 'Deram', 'Benzenesulfonamide, 4-(3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl)-', 'CAS-169590-41-4', 'Deracoxib [USAN:INN]', 'Doxidyl', 'Rederox', 'Coxiba', 'OstiMaxChewable', 'Deracoxib milled', 'DeracoxibChewable', 'COXIBAChewable', 'DOXIDYLChewable', 'Deracoxib milled (B)', 'DERACOXIB [INN]', 'DERACOXIB [MI]', 'Deramaxx Chewable Tablets', 'Spectrum2_000521', 'Spectrum3_001677', 'Spectrum4_001227', 'Spectrum5_001644', 'Deracoxib Chewable Tablets', 'DERACOXIB [WHO-DD]', 'SCHEMBL24645', 'BSPBio_003493', 'KBioGR_001694', 'SPBio_000501', 'DERACOXIB [GREEN BOOK]', 'KBio3_002713', 'EX-A887', 'WAZQAZKAZLXFMK-UHFFFAOYSA-N', 'HMS2093M12', 'HMS3886O18', 'Pharmakon1600-01505222', 'AMY31402', 'BCP04295', 'Tox21_111503', 'BDBM50057583', 'CCG-39562', 'NSC758935', 's5711', 'SC-046', 'AKOS016009604', 'Tox21_111503_1', 'BCP9000598', 'DB11395', '4-[5-(3-Fluoro-4-methoxyphenyl)-3-(difluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide', 'NCGC00095312-02', 'NCGC00095312-04', '1-Propanol, 2,2-dimethyl-, 1-benzoate', 'AC-33031', 'AS-19558', 'HY-17509', 'SY102730', 'BCP0726000080', 'SBI-0206729.P001', 'FT-0665858', 'NS00040614', 'D03689', 'AB01563051_01', 'SR-05000001985', 'J-010565', 'Q5261287', 'SR-05000001985-1', 'BRD-K68558722-001-02-4', '4-[3-Difluoromethyl-5-(3-fluoro-4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide', 'Deracoxib', 'Deracoxib', '169590-41-4']	397.070797	2.07684	both	mcedrug	pluskal_fda_drugs_5005_O3_id
YTAOBBFIOAEMLL-REQDGWNSSA-N	YTAOBBFIOAEMLL	N#CC(=C1SCC(c2c(Cl)cc(Cl)cc2)S1)n1ccnc1	N#C/C(=C1/SC[C@@H](c2c(Cl)cc(Cl)cc2)S1)n1ccnc1	Luliconazole	['Luliconazole', '187164-19-8', 'Lulicon', 'Luzu', 'NND-502', 'PR-2699', 'NND 502', '(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile', 'UNII-RE91AN4S8G', 'RE91AN4S8G', 'DTXSID3048607', '(R,E)-2-(4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene)-2-(1H-imidazol-1-yl)acetonitrile', 'NCGC00182704-01', 'NCGC00182704-02', '2-[(2E,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-(1H-imidazol-1-yl)acetonitrile', 'DTXCID0028533', 'CHEBI:34825', '(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile', 'NCGC00182704-03', '(-)-(E)-((4R)-4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene)(1H-imidazol-1-yl)acetonitrile', '(2E)-((4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene)(1H-imidazol-1-yl)acetonitrile', 'LULICONAZOLE (MART.)', 'LULICONAZOLE [MART.]', 'Lulifin', 'NND502', '1H-Imidazole-1-acetonitrile, alpha-((4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene)-, (alphaE)-', 'Luliconazole [INN]', 'CAS-187164-19-8', 'Luliconazole [USAN:INN]', 'luliconazol', 'luliconazolum', 'C14H9Cl2N3S2', '4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene-1-imidazolylacetonitrile', 'Lulicon (TN)', 'Imidazole antimycotic', 'Luzu (TN)', 'LULICONAZOLE [MI]', 'LULICONAZOLE [JAN]', 'LULICONAZOLE [USAN]', 'LULICONAZOLE [VANDF]', 'LULICONAZOLE [WHO-DD]', 'SCHEMBL342362', 'GTPL7366', 'Luliconazole (JAN/USAN/INN)', 'CHEMBL2105689', 'D01AC18', 'Luliconazole, >=98% (HPLC)', 'LULICONAZOLE [ORANGE BOOK]', 'Tox21_112942', 'Tox21_112974', 'MFCD00953915', 's4258', 'AKOS015897320', 'Tox21_112974_1', 'AM84645', 'BCP9000863', 'CCG-268075', 'CS-0587', 'DB08933', 'DS-3278', 'NCGC00182704-08', 'HY-14283', 'L0306', 'NS00069590', 'SW219226-1', 'D01980', 'EN300-7424178', 'A813122', 'SR-01000945039', 'SR-01000945039-1', 'Q15624030', '(E)-((4R)-4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene)(1H-imidazol-1-yl)acetonitrile', 'Luliconazole', 'Luliconazole', '187164-19-8']	352.961495	5.006170000000003	positive	mcedrug	pluskal_fda_drugs_5005_O3_id
VTRAEEWXHOVJFV-UHFFFAOYSA-N	VTRAEEWXHOVJFV	CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	Olmesartan	"['Olmesartan', '144689-24-7', 'Olmesartan Acid', 'RNH-6270', 'omesartan', 'RNH 6270', ""1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylic acid"", 'UNII-8W1IQP3U10', 'CS-088', 'NSC-759810', '8W1IQP3U10', 'CHEBI:48416', 'HSDB 8214', 'CHEMBL1516', ""1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-"", '5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid', 'DTXSID2040571', 'EC 646-413-5', 'MFCD00914967', 'NSC 759810', ""1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl) (1,1'-biphenyl)-4-yl)methyl)-"", 'Votum', ""4-(hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl)methyl)-1H-imidazole-5-carboxylic acid"", 'Olmesartan [USAN]', ""(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazole-5-carboxylate"", ""1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylic acid"", ""4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-imidazole-5-carboxylic Acid (Olmesartan)"", ""4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic acid"", ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", ""4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", ""4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", 'SMR000466337', 'Olmesartan [USAN:INN:BAN]', 'Benicar;Olmetec', ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-carboxylic acid"", ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazole-5-carboxylic acid"", ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", 'Olmesartan medoximil', ""Olmesartan Medoxomil Imp. A (EP); 4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-imidazole-5-carboxylic Acid; Olmesartan; Olmesartan Acid; Olmesartan Medoxomil Impurity A"", 'CS 088', 'Diclofenacdiethylamine', 'OLMESARTAN [MI]', 'OLMESARTAN [INN]', 'Olmesartan (USAN/INN)', 'OLMESARTAN [VANDF]', 'OLMESARTAN [WHO-DD]', 'SCHEMBL94037', 'MLS000759446', 'MLS001424016', 'MLS006011945', 'DTXCID0020571', 'Olmesartan, >=98% (HPLC)', 'VTRAEEWXHOVJFV-UHFFFAOYSA-N', 'HMS2051K12', 'HMS2235O24', 'HMS3369I09', 'HMS3393K12', 'HMS3604J06', 'Pharmakon1600-01505206', 'BCP12007', 'BDBM50241364', 'DE-092', 'NSC759810', 's5581', 'AKOS015900241', 'AKOS024458255', 'AC-9385', 'CCG-100868', 'CCG-269198', 'CS-0576', 'DB00275', 'NC00118', 'NCGC00246968-01', 'NCGC00246968-02', 'NCGC00246968-04', '1ST10402', '4-(2-hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid', 'AS-10242', 'HY-17004', 'Olmesartan medoxomil impurity, olmesartan-', 'SMR004703526', 'FT-0631169', 'NS00008999', 'O0507', 'C21543', 'D05246', 'EN300-122328', 'A853148', 'L001097', 'Olmesartan 100 microg/mL in Acetonitrile:Methanol', 'Q421156', 'W-201270', 'OLMESARTAN MEDOXOMIL IMPURITY A [EP IMPURITY]', 'Z1541758605', 'OLMESARTAN MEDOXOMIL IMPURITY, OLMESARTAN- [USP IMPURITY]', ""1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylic acid"", ""1H-IMidazole-5-carboxylicacid,4-(1-hydroxy-1-Methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]Methyl]-"", '4-(1-hydroxy-1-methylethyl) -2-propyl-1-{4-[2-(tetrazole -5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid', '4-(1-hydroxy-1-methylethyl) -2-propyl-1-{4-[2-(tetrazole-5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid', ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2''-(1H-tetrazol-5-yl)[1,1''-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", ""4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2''-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", '4-(1-Hydroxy-1-methylethyl)-2-propyl-1-{4-[2-(tetrazol-5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid', '4-(1-hydroxy-1-methylethyl)-2-propyl-1-{4-[2-(tetrazole-5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid', ""4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", ""4-(hydroxy-1-methylethyl)-2-propyl-1-{[2''-(1H-tetrazol-5-yl)-1,1''-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid"", 'OLM', 'Olmesartan', 'Olmesartan', '144689-24-7']"	446.206639	2.67772	both	mcedrug	pluskal_fda_drugs_5005_O3_id
CUHVIMMYOGQXCV-UHFFFAOYSA-N	CUHVIMMYOGQXCV	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Medetomidine	['Medetomidine', '86347-14-0', 'Medetomidina', '4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole', 'Medetomidinum', 'Medetomidinum [Latin]', 'Medetomidina [Spanish]', '4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', '5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', 'UNII-MR15E85MQM', 'MR15E85MQM', '(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole', 'CHEBI:48552', '(RS)-4-(alpha,2,3-Trimethylbenzyl)imidazol', 'C13H16N2', '1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-', 'CHEMBL77921', 'DTXSID6048258', '1H-Imidazole, 4-(1-(2,3-dimethylphenyl)ethyl)-', 'Medetomidine (INN)', 'Medetomidinum (Latin)', 'MEDETOMIDINE [INN]', '(+/-)-4-(alpha,2,3-trimethylbenzyl)imidazole', 'Dexmedetomidina', '4-[(R)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole', '1H-IMIDAZOLE, 4-(1-(2,3-DIMETHYLPHENYL)ETHYL)-, (+/-)-', 'Medetomidine [INN:BAN]', 'DoMtor', 'MFCD00880557', 'IH-Imidazole, 4(1-(2,3-dimethylphenyl)ethyl)-', 'Domitor (veterinary)', 'MEDETOMIDINE [MI]', 'Domitor [veterinary] (TN)', 'SCHEMBL26432', '6918-06-5', '(+)-(S)-4-[1-(2,3-dimethylphenyl) ethyl]-1H -imidazole monohydrochloride', 'DTXCID1028233', 'MEDETOMIDINE [GREEN BOOK]', 'HMS3651H20', '(S)-medetomidine; Dexmedetomidinum', 'BCP06913', 'BCP12592', 'BDBM50036913', 'MFCD00864346', 'MFCD24392996', 'AKOS016010776', 'AKOS037643760', 'CS-0734', 'DB11428', 'SB17478', 'AS-35172', 'HY-17034', 'SY114102', 'SY116126', 'NS00021377', 'D08165', 'AB01566810_01', 'EN300-7382825', 'A863235', 'L000223', 'L001361', 'Q427179', '(rs)-4-[1-(2,3-dimethylphenyl)ethyl]-3h-imidazole', 'BRD-A66563878-003-01-8', '(+/-)-4-(.ALPHA.,2,3-TRIMETHYLBENZYL)IMIDAZOLE', 'Medetomidine', 'Medetomidine', '86347-14-0']	200.131349	2.959500000000001	positive	mcedrug	pluskal_fda_drugs_5005_O3_id
XNOPRXBHLZRZKH-OMTOYRQASA-N	XNOPRXBHLZRZKH	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O	CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	.alpha.-Hypophamine	['.alpha.-Hypophamine', 'CHEMBL4303358', 'XNOPRXBHLZRZKH-OMTOYRQASA-N', 'NCGC00390811-01', 'Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2 [Disulfide Bridge: 1-6]', 'Oxytocin (acetate)', 'Oxytocin, monoacetate (salt)', '6233-83-6', 'HY-17571A', 'CS-3775', '(2S)-2-{[(2S)-1-[(4R,7S,10S,16S,19R)-19-AMINO-13-[(2S)-BUTAN-2-YL]-10-(2-CARBAMOYLETHYL)-7-(CARBAMOYLMETHYL)-16-[(4-HYDROXYPHENYL)METHYL]-6,9,12,15,18-PENTAOXO-1,2-DITHIA-5,8,11,14,17-PENTAAZACYCLOICOSANE-4-CARBONYL]PYRROLIDIN-2-YL]FORMAMIDO}-N-(CARBAMOYLMETHYL)-4-METHYLPENTANAMIDE; ACETIC ACID', 'acetic acid;(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide', '.alpha.-Hypophamine', 'Oxytocin (acetate)', '6233-83-6']	1006.436458	-4.125720000000016	both	mcedrug	pluskal_fda_drugs_5005_O3_id
FVNFBBAOMBJTST-UHFFFAOYSA-N	FVNFBBAOMBJTST	O=C1NCC2(CCN(CCc3ccccc3)CC2)O1	O=C1NCC2(CCN(CCc3ccccc3)CC2)O1	fenspiride	"['fenspiride', '5053-06-5', 'Respiride', '8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one', 'Fenspiride [INN]', '8-Phenethyl-1-oxa-3,8-diaza-spiro[4.5]decan-2-one', 'Eurespal', '8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one', 'S983QC7HKM', 'Fenspiride (INN)', '1-Oxa-3,8-diazaspiro(4,5)decan-2-one, 8-(2-phenylethyl)-', 'Viarespan', 'Fenspiridum [INN-Latin]', 'Fenspirida [INN-Spanish]', 'Fenspirida', 'Fenspiridum', '8-PHENETHYL-1-OXA-3,8-DIAZASPIRO(4.5)DECAN-2-ONE', 'Eurespal (TN)', 'EINECS 225-751-3', 'BRN 0533332', 'Spectrum_001260', 'FENSPIRIDE [MI]', 'Prestwick0_000213', 'Prestwick1_000213', 'Prestwick2_000213', 'Prestwick3_000213', 'Spectrum2_001396', 'Spectrum3_001435', 'Spectrum4_000415', 'Spectrum5_001345', 'Lopac-F-6145', 'UNII-S983QC7HKM', 'FENSPIRIDE [WHO-DD]', 'Lopac0_000496', 'SCHEMBL21016', 'BSPBio_000225', 'BSPBio_003170', 'KBioGR_000710', 'KBioSS_001740', 'DivK1c_000526', 'SPBio_001412', 'SPBio_002146', 'BPBio1_000249', 'CHEMBL576127', 'DTXSID4023048', 'CHEBI:94558', 'HY-A0027A', 'KBio1_000526', 'KBio2_001740', 'KBio2_004308', 'KBio2_006876', 'KBio3_002390', 'FVNFBBAOMBJTST-UHFFFAOYSA-N', 'NINDS_000526', 'BCP07882', 'MFCD00867054', 'AKOS013605285', 'CCG-204587', 'DB08979', 'SB37403', 'SDCCGSBI-0050480.P004', 'CAS-1151830', 'IDI1_000526', 'NCGC00015438-01', 'NCGC00015438-02', 'NCGC00015438-03', 'NCGC00015438-04', 'NCGC00015438-13', 'NCGC00016988-01', 'NCGC00162172-01', 'AC-25697', 'SBI-0050480.P003', 'AB00053591', 'CS-0013596', 'FT-0650682', 'NS00006547', 'D07949', 'AB00053591_10', 'AB00053591_11', 'EN300-2010427', 'A913266', 'Q518027', 'BRD-K26739552-003-05-5', 'Z1266873958', 'Fenspiride hydrochloride', '5053-08-7', 'Fenspiride HCl', 'Fluiden', 'Decaspiride', 'Pneumorel', 'Fenspiride (Hydrochloride)', 'NDR-5998A', 'NAT-333', 'JP 428', '8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride', 'Fenspiride hydrochloride [USAN]', 'Fenspiride-d5Hydrochloride', 'NSC-757825', 'DTXSID3045770', '832NBX878V', '8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro(4.5)decan-2-one hydrochloride', 'MFCD00133315', 'NCGC00093898-02', '8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride', '1-Oxa-3,8-diazaspiro(4,5)decan-2-one, 8-(2-phenylethyl)-, monohydrochloride', '5053-08-7 (HCl); 5053-06-5 (free base).', 'DTXCID1025770', 'Fenspiride hydrochloride (USAN)', 'Espiran', '8-Phenethyl-1-oxa-3,8-diazaspiro(4.5)decan-2-one monohydrochloride', 'CAS-5053-08-7', 'Tegencia hydrochloride', 'Viarespan hydrochloride', 'SR-01000075878', '8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one monohydrochloride', 'Prestwick_218', 'EINECS 225-752-9', '8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one,hydrochloride', ""2-OXAZOLIDINONE-5-SPIRO-4'-[N-(2-PHENYLETHYL)PIPERIDINE] HYDROCHLORIDE"", 'MLS001056735', 'SCHEMBL613462', 'SPECTRUM1501021', 'UNII-832NBX878V', 'CHEMBL1256849', 'HMS1568L07', 'HMS1921D09', 'Pharmakon1600-01501021', 'BCP13398', 'HY-A0027', 'Phenethyl-8-oxa-1-diaza-3,8-spiro(4,5)decanone-2-hydrochloride', 'Tox21_111230', 'Tox21_500496', '1ST10641A', 'CCG-39014', 'FENSPIRIDE HYDROCHLORIDE [MI]', 'NSC757825', 's4090', '1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-phenethyl-, monohydrochloride', '8-N-Fenetil-1-oxa-2-oxo-3,8-diazaspiro-(4,5)-decano cloridrato [Italian]', 'AKOS027326501', 'Chlorhydrate de phenethyl-8-oxa-1-diaza-3,8-spiro(4,5)decanone-2 [French]', 'Tox21_111230_1', 'CS-0764', 'LP00496', 'NSC 757825', '1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-phenylethyl)-, monohydrochloride', 'FENSPIRIDE HYDROCHLORIDE [MART.]', 'FENSPIRIDE HYDROCHLORIDE [WHO-DD]', 'NCGC00015438-07', 'NCGC00093898-01', 'NCGC00093898-03', 'NCGC00093898-04', 'NCGC00093898-05', 'NCGC00261181-01', 'AC-32912', 'AS-72650', 'SMR000326706', 'EU-0100496', 'F1211', 'NS00081684', 'SW196526-3', 'C75367', 'D04163', 'F 6145', '5053-08-7, 5053-06-5(free base)', 'A918384', 'EN300-26485280', 'SR-01000075878-1', 'SR-01000075878-6', 'Q27269389', 'Fenspiride hydrochloride, analytical standard, for drug analysis', '8-N-Fenetil-1-oxa-2-oxo-3,8-diazaspiro-(4,5)-decano cloridrato', 'Chlorhydrate de phenethyl-8-oxa-1-diaza-3,8-spiro(4,5)decanone-2', '8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride', 'fenspiride', 'Fenspiride (hydrochloride)', '5053-08-7']"	260.152478	1.7487899999999996	positive	mcedrug	pluskal_fda_drugs_5005_O3_id
VABCILAOYCMVPS-UHFFFAOYSA-N	VABCILAOYCMVPS	CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O	CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O	ACENOCOUMAROL	"['ACENOCOUMAROL', 'Acenocoumarin', '152-72-7', 'Nicoumalone', 'Sintrom', 'Nitrovarfarian', 'Nitrowarfarin', 'Nicumalon', 'Sinthrome', 'Acenocumarol', 'Sinkumar', 'Syncoumar', 'Syncumar', 'Acenokumarin', 'Sincoumar', 'Sinthrom', 'Ascumar', 'Syntrom', 'Zotil', 'Acenocoumarolum', 'Acenocumarolo', 'Sintroma', 'Mini-sintrom', 'Nitrophenylacetylethyl-4-hydroxycoumarine', 'Acenocoumarolum [INN-Latin]', 'Acitrom', 'Trombostop', 'Acenocoumarol [INN]', 'G-23350', '3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin', 'G 23350', ""3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin"", '3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin', '4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one', '3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin', '3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin', 'Acenocoumarol (INN)', '4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one', 'Neositron', '4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one', 'NSC-760052', '2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-', '(+/-)-ACENOCOUMARIN', 'MLS000539171', 'I6WP63U32H', 'Acenocumarolum', 'DTXSID2022541', 'CHEBI:53766', 'MFCD00137816', 'Minisintrom', 'SMR000162652', 'Acenokumarin [Czech]', 'Acenocumarolo [DCIT]', '3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxy-coumarin', 'DTXCID802541', '4-hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-chromen-2-one', '2H-1-Benzopyran-2-one, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-', 'Mini-sintrom (TN)', 'HSDB 3201', 'EINECS 205-807-3', 'G-23,350', 'UNII-I6WP63U32H', 'Acenocoumarol [INN:BAN:NF]', 'G23350', 'NCGC00016414-01', 'CAS-152-72-7', 'Prestwick_773', 'Opera_ID_1500', 'Prestwick0_000110', 'Prestwick1_000110', 'Prestwick2_000110', 'Prestwick3_000110', 'ACENOCOUMAROL [MI]', '3-(a-acetonyl-p-nitrobenzyl)-4-hydroxycoumarin', 'ACENOCOUMAROL [HSDB]', 'SCHEMBL33543', 'BSPBio_000100', 'AB-014/25000129', 'MLS001074461', 'ACENOCOUMAROL [MART.]', 'SPBio_002039', 'ACENOCOUMAROL [WHO-DD]', 'BPBio1_000110', 'CHEMBL397420', 'GTPL9015', 'SCHEMBL1477562', 'Coumarin, 3-(alpha-acetonyl-p-nitrobenzyl)-4-hydroxy-', 'DTXSID00991186', 'Acenocoumarol, >=98% (HPLC)', 'VABCILAOYCMVPS-UHFFFAOYSA-N', 'HMS1568E22', 'HMS2095E22', 'HMS2232P20', 'HMS3372J11', 'HMS3713F17', 'Pharmakon1600-01502411', 'HY-B1014', 'Tox21_110430', 'NSC760052', 'AKOS015962123', 'Tox21_110430_1', 'AB03786', 'AB07575', 'AB07577', 'CCG-213077', 'CS-4527', 'DB01418', 'NSC 760052', 'NCGC00179658-01', 'NCGC00179658-04', 'AS-56473', 'AB00513804', 'FT-0660959', 'FT-0660960', 'FT-0660961', 'NS00041335', 'D07064', 'T70324', 'AB00513804_02', 'AB00527557-09', 'EN300-18472689', 'Q304088', 'SR-01000678252', '2-Acetamido-1,2,5-Trideoxy-1,5-Imino-D-Glucitol', 'SR-01000678252-3', 'W-108047', '3-(.alpha.-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin', '3-(.alpha.-Acetonyl-p-nitrophenyl)-4-hydroxycoumarin', 'BRD-A65051990-001-03-8', '3-(.alpha.-Acetonyl-p-nitrobenzyl)-4-hydroxy-coumarin', 'Coumarin, 3-(.alpha.-acetonyl-p-nitrobenzyl)-4-hydroxy-', '3-(.ALPHA.-ACETONYL-P-NITROBENZYL)-4-HYDROXYCOUMARIN', '3-(.alpha.-p-Nitrophenyl-.beta.-acetylethyl)-4-hydroxycoumarin', '2-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-4H-1-benzopyran-4-one', '3-(.alpha.-(4-Nitrophenyl)-.beta.-acetylethyl)-4-hydroxycoumarin', '3-(.alpha.-(p-Nitrophenol)-.beta.-acetylethyl)-4-hydroxycoumarin', '4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one #', 'Acenocoumarol, United States Pharmacopeia (USP) Reference Standard', 'ACENOCOUMAROL', 'Acenocoumarol', '152-72-7']"	353.089937	3.036830000000002	both	mcedrug	pluskal_fda_drugs_5005_O4_id
NCEXYHBECQHGNR-UHFFFAOYSA-N	NCEXYHBECQHGNR	O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1	O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1	sulfasalazine	"['sulfasalazine', '599-79-1', 'Salicylazosulfapyridine', 'Azulfidine', 'Salazosulfapyridine', 'Sulphasalazine', 'Salazopyrin', 'Asulfidine', 'Benzosulfa', 'Salazopyridin', 'Accucol', 'Azopyrin', 'Sulcolon', 'Colo-Pleon', 'Salazopiridazin', 'Azopyrine', 'Reupirin', 'Salisulf', 'Salazosulfapyridin', 'Sulfasalazinum', 'w-t Sasp oral', 'Azulfidine EN', 'Sulfasalazin', 'Sulfasalazina', 'Sulfazalazine', 'Azulfidine EN-tabs', 'Salazosulfapiridina', 'Salazosulfapyridinum', 'Sas-500', 'SASP', '5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid', 'NSC 667219', 'S.A.S.-500', '5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid', ""4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene"", '5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid', '2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid', '5-[4-(2-Pyridylsulfamoyl)phenylazo]salicylic Acid', 'CHEBI:9334', 'NSC 203730', 'S.A.S. 500', '(E)-2-hydroxy-5-((4-(N-(pyridin-2-yl)sulfamoyl)phenyl)diazenyl)benzoic acid', 'Sulfasalazopyridine', 'MFCD00057363', 'Benzoic acid, 2-Hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]-', '3XC8GUZ6CB', 'Sulfasalazine (Azulfidine)', 'NSC-203730', 'NSC-667219', 'Benzoic acid, 2-hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)-', 'S.A.S.', '737754-28-8', 'Azosulfidin', 'DTXSID0021256', '2-hydroxy-5-{[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid', '5-[p-(2-Pyridylsulfamoyl)phenylazo]salicylic acid', '2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID', 'NSC203730', 'NSC667219', 'Salicylic acid, 5-((p-(2-pyridylsulfamoyl)phenyl)azo)-', 'NCGC00090903-01', 'Salazo-sulfapyridinum', 'CAS-599-79-1', '2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid', '2-Hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]benzoic acid', '2-hydroxy-5-[(E)-{4-[(pyridin-2-ylamino)sulfonyl]phenyl}diazenyl]benzoic acid', '5-[p-(2-Pyridylsulfamyl)phenylazo]salicylic acid', '(3Z)-6-Oxo-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]hydrazinylidene]cyclohexa-1,4-diene-1-carboxylic acid', '5-(p-(2-Pyridylsulfamoyl)phenylazo)salicylic acid', 'DTXCID401256', 'Sulfasalazinum [INN-Latin]', 'Sulfasalazina [INN-Spanish]', 'Salicylic acid, 5-[[p-(2-pyridylsulfamoyl)phenyl]azo]-', '2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid', 'Salazosulfapyridinum [INN-Latin]', 'Salazosulfapiridina [INN-Spanish]', 'SI-88', '2-Hydroxy-5-((4-(N-(pyridin-2-yl)sulfamoyl)phenyl)diazenyl)benzoic acid', '2-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid', 'Azulfidine (TN)', 'SAS', 'SMR000059146', 'Sulphasalazine, N-', 'CCRIS 4713', 'HSDB 3395', '13gs', 'SR-05000001721', 'EINECS 209-974-3', 'UNII-3XC8GUZ6CB', '5-[[p-(2-Pyridylsulfamoyl)phenyl]azo]salicylic acid', 'Sulfasalazine (USP/INN)', 'BRN 0356241', 'Iwata', 'Prestwick_848', 'Sulfasalazine [USAN:USP:INN:BAN]', 'SSZ', 'Spectrum_000998', 'Prestwick0_000520', 'Prestwick1_000520', 'Prestwick2_000520', 'Prestwick3_000520', 'Spectrum2_001216', 'Spectrum3_001364', 'Spectrum4_000347', 'Spectrum5_001443', 'SULFASALAZINE [MI]', 'CHEMBL421', 'Epitope ID:122672', 'SULFASALAZINE [INN]', 'SCHEMBL4514', 'SCHEMBL4515', 'Salazosulfapyridine (JP17)', 'SULFASALAZINE [HSDB]', 'SULFASALAZINE [IARC]', 'SULFASALAZINE [USAN]', 'SCHEMBL18490', 'BSPBio_000479', 'BSPBio_002888', 'KBioGR_000753', 'KBioGR_002314', 'KBioSS_001478', 'KBioSS_002316', 'SULFASALAZINE [VANDF]', '5-22-08-00433 (Beilstein Handbook Reference)', 'MLS000759399', 'MLS001424109', 'MLS006011702', 'BIDD:GT0161', 'DivK1c_000860', 'SPECTRUM1500552', 'SULFASALAZINE [MART.]', 'SPBio_001032', 'SPBio_002400', 'SULFASALAZINE [USP-RS]', 'SULFASALAZINE [WHO-DD]', 'SULFASALAZINE [WHO-IP]', 'BPBio1_000527', 'CHEMBL100848', 'CHEMBL242373', 'GTPL4840', 'SCHEMBL1079598', 'SCHEMBL1229516', 'CHEMBL1206016', 'SCHEMBL10289061', 'CHEBI:94500', 'HMS502K22', 'KBio1_000860', 'KBio2_001478', 'KBio2_002314', 'KBio2_004046', 'KBio2_004882', 'KBio2_006614', 'KBio2_007450', 'KBio3_002108', 'KBio3_002794', 'SALAZOSULFAPYRIDINE [JAN]', 'cMAP_000018', 'NCEXYHBECQHGNR-QZQOTICOSA-N', 'NINDS_000860', 'OQANPHBRHBJGNZ-BKUYFWCQSA-N', 'OQANPHBRHBJGNZ-UHFFFAOYSA-N', 'HMS1569H21', 'HMS1921C05', 'HMS2051J21', 'HMS2090P13', 'HMS2092K07', 'HMS2096H21', 'HMS2232H07', 'HMS3370D16', 'HMS3393J21', 'HMS3655G07', 'HMS3713H21', 'HMS3871J13', 'HMS3884E21', 'Pharmakon1600-01500552', 'SULFASALAZINE [ORANGE BOOK]', 'BCP13311', 'SULFASALAZINE [EP MONOGRAPH]', 'Tox21_111037', 'Tox21_201239', 'Tox21_300541', 'BDBM50097125', 'BDBM50103596', 'CCG-39145', 'DL-510', 'NSC757330', 's1576', 'SULFASALAZINE [USP MONOGRAPH]', 'SULFASALAZINUM [WHO-IP LATIN]', '2-hydroxy-5-(2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acid', 'AKOS002311709', 'AKOS025116975', 'AKOS026749974', 'AKOS037515748', 'Tox21_111037_1', 'WLN: T6NJ BSWMR DNUNR DQ CVQ', 'CCG-100987', 'DB00795', 'HS-0062', 'NC00237', 'NSC-757330', 'IDI1_000860', 'SMP2_000059', 'NCGC00016518-01', 'NCGC00090903-02', 'NCGC00090903-03', 'NCGC00090903-04', 'NCGC00090903-05', 'NCGC00090903-06', 'NCGC00090903-07', 'NCGC00090903-08', 'NCGC00090903-09', 'NCGC00090903-11', 'NCGC00186644-01', 'NCGC00254313-01', 'NCGC00258791-01', 'AC-20497', 'HY-14655', 'PD087097', 'SMR004703430', 'SY052318', 'SBI-0051526.P003', 'NS00011872', 'S0580', 'SW196979-4', 'C07316', 'D00448', 'EN300-119546', 'H10652', 'AB00052101-04', 'AB00052101-06', 'AB00052101_07', 'AB00052101_08', 'A832559', 'Q420035', 'Q-201769', 'SR-05000001721-1', 'SR-05000001721-2', 'SR-05000001721-3', 'Sulfasalazine, analytical standard, >=98% (HPLC)', '5-[[4-(2-Pyridylsulfamoyl)phenyl]azo]salicylic acid', 'BRD-K10670311-001-06-4', 'BRD-K10670311-001-08-0', 'Q27166356', 'Q63398427', 'Sulphasalazine, Antibiotic for Culture Media Use Only', 'F2173-1125', 'Z1521554012', ""4-(Pyridyl-2-amidosulfonyl)-3''-carboxy-4''-hydroxyazobenzene"", 'Sulfasalazine, European Pharmacopoeia (EP) Reference Standard', '2-hydroxy-5-[(E)-[4-(2-pyridylsulfamoyl)phenyl]azo]benzoic acid', '5-{4-[(2-pyridylideneamino)sulfonyl]phenyldiazenyl}salicylic acid', 'Sulfasalazine, United States Pharmacopeia (USP) Reference Standard', '(E)-2-hydroxy-5-((4-(N-pyridin-2-ylsulfamoyl)phenyl)diazenyl)benzoic acid', '2-hydroxy-5-((4-(N-pyridin-2-ylsulfamoyl)phenyl)diazenyl)benzoic acid', '2-Hydroxy-5-((4-[(2-pyridinylamino)sulfonyl]phenyl)diazenyl)benzoic acid #', '2-hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid', '2-HYDROXY-5-((4-((2-PYRIDINYLAMINO)SULFONYL)PHENYL)AZO)BENZOIC ACID [WHO-IP]', '6-oxo-3-(2-[4-(n-pyridin-2-ylsulfamoyl)phenyl]hydrazono)cyclohexa-1,4-dienecarboxylic acid', 'BENZOIC ACID, 2-HYDROXY-5-(2-(4-((2-PYRIDINYLAMINO)SULFONYL)PHENYL)DIAZENYL)-', '6-oxo-3-((4-(pyridin-2-ylsulfamoyl)phenyl) hydrazinylidene]cyclohexa-1,4-diene-1-carboxylic acid', '6-oxo-3-[[4-(2-pyridinylsulfamoyl)phenyl]hydrazinylidene]-1-cyclohexa-1,4-dienecarboxylic acid', 'NCEXYHBECQHGNR-UHFFFAOYSA-N', 'FT-0603483', 'FT-0674746', 'sulfasalazine', 'Sulfasalazine', '599-79-1']"	398.068491	1.93464	both	mcedrug	pluskal_fda_drugs_5005_O4_id
DOEOECWDNSEFDN-UHFFFAOYSA-N	DOEOECWDNSEFDN	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	Almonertinib	['Almonertinib', 'HS-10296', '1899921-05-1', 'Aumolertinib', 'Ameile', 'Egfr T790M inhibitor HS-10296', 'Aumolertinib [USAN]', 'HS-10297', 'N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide', 'CHEMBL4761468', 'EQ143', 'T4RS462G19', 'EQ-143', 'HS-10206', '2-Propenamide, N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-', 'N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide', 'Hs 10296', 'Aumolertinib [WHO-DD]', 'AUMOLERTINIB [INN]', 'UNII-T4RS462G19', 'SCHEMBL17683063', 'GTPL11136', 'GLXC-26972', 'EX-A3721', 'ZAD92105', 'HS 10296 [WHO-DD]', 'BDBM50557548', 's8817', 'WHO 11295', 'AKOS040758756', 'AT30756', 'HS10296', 'AS-84436', 'example 26 [WO2016054987A1]', 'HY-112823', 'CS-0066162', 'Almonertinib mesylate', 'HS-10296 Mesylate', 'Aumolertinib mesylate', 'Almonertinib (mesylate)', '2134096-06-1', 'RZ6I9WX68U', 'HS-10296 Methanesulfonate', 'Aumolertinib mesylate [USAN]', 'N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide methanesulfonate', 'Aumolertinib mesilate', 'EQ143 MESYLATE', 'EQ-143 MESYLATE', 'UNII-RZ6I9WX68U', 'HS-10296 (mesylate)', 'Aumolertinib mesilate [WHO-DD]', 'CHEMBL5095491', 'EX-A6602', 'AKOS040759998', 'HY-112823A', 'MS-30791', 'CS-0066156', 'N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanesulfonic acid', 'Almonertinib', 'Almonertinib (mesylate)', '2134096-06-1']	525.285223	2.5144100000000007	positive	mcedrug	pluskal_fda_drugs_5005_O4_id
CBPNZQVSJQDFBE-FUXHJELOSA-N	CBPNZQVSJQDFBE	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	Temsirolimus	['Temsirolimus', 'Torisel', 'CCI-779', '162635-04-3', '624KN6GM2T', 'DTXSID2040945', 'UNII-624KN6GM2T', 'WAY-CCI 779', 'CHEMBL1201182', 'DTXCID0020945', 'HSDB 7931', 'Cci 779', 'Rapamycin 42-(2,2-bis(hydroxymethyl)propionate)', 'MFCD00934421', 'NCGC00167518-01', 'Rapamycin, 42-(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate)', 'TEMSIROLIMUS (MART.)', 'TEMSIROLIMUS [MART.]', '42-(3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate)rapamycin', 'Rapamycin 42-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate]', '(1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate', 'CHEBI:79699', 'temsirolimusum', 'Temserolimus', 'NSC-683864', 'Rapamycin 42-', 'Temsirolimus (CCI-779, NSC 683864)', 'Temsirolimus [USAN]', 'Temsirolimus (>80%)', 'TEMSIROLIMUS [MI]', 'TEMSIROLIMUS [INN]', 'TEMSIROLIMUS [JAN]', 'TEMSIROLIMUS [VANDF]', 'SCHEMBL18792', 'TEMSIROLIMUS [WHO-DD]', 'GTPL5892', 'TEMSIROLIMUS [EMA EPAR]', 'L01XE09', 'Temsirolimus, >=98% (HPLC)', 'CBPNZQVSJQDFBE-FUXHJELOSA-N', 'TEMSIROLIMUS [ORANGE BOOK]', '42-[3-Hydroxy-2-methylpropanoate', '42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]-rapamycin', 'Temsirolimus [USAN:INN:BAN:JAN]', 'Tox21_112515', 'BDBM50343413', 's1044', 'AKOS025142069', 'AM84554', 'CCG-264790', 'CS-0129', 'NCGC00167518-02', 'NCGC00167518-05', 'NCGC00167518-09', 'HY-50910', 'CAS-162635-04-3', 'T3574', 'AB01274736-01', 'AB01274736_02', 'SR-01000898799', 'J-009958', 'Q7699074', 'SR-01000898799-3', 'BRD-K08177763-001-02-6', 'Rapamycin 42-ester with 2,2-bis-(hydroxymethyl)propionic acid', 'A4I', 'Temsirolimus', 'Temsirolimus', '162635-04-3']	1029.602486	5.722400000000009	both	mcedrug	pluskal_fda_drugs_5005_O4_id
UHSKFQJFRQCDBE-UHFFFAOYSA-N	UHSKFQJFRQCDBE	CCCN(CCC)CCc1c2CC(=O)Nc2ccc1	CCCN(CCC)CCc1c2CC(=O)Nc2ccc1	ropinirole	['ropinirole', '91374-21-9', 'ropinirol', 'Ropinirolum', 'Ropinirolum [INN-Latin]', 'Ropinirol [INN-Spanish]', '4-(2-(dipropylamino)ethyl)indolin-2-one', 'Ropitor', 'SKF 101468', 'SK&F 101468', 'Narapin', '4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one', '4-[2-(dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one', 'NSC-758917', 'CHEBI:8888', 'DTXSID8045195', 'UNII-030PYR8953', 'CHEMBL589', '030PYR8953', 'DTXCID6025195', 'HSDB 8252', 'NSC 758917', 'SK&F-101468', 'NCGC00015893-02', 'Ropinirol (INN-Spanish)', 'Ropinirolum (INN-Latin)', '4-(2-(Dipropylamino)ethyl)-1,3-dihydro-2H-indol-2-one', '4-[2-(dipropylamino)ethyl]-2,3-dihydro-1h-indol-2-one', 'Ropitor (TN)', 'CAS-91374-21-9', 'Ropinirole [USAN:INN:BAN]', 'Ropinirolum (Latin)', 'ROPINIROLE [MI]', 'ROPINIROLE [INN]', 'Ropinirole (USAN/INN)', 'Lopac-R-4152', 'ROPINIROLE [USAN]', 'ROPINIROLE [VANDF]', 'ROPINIROLE [WHO-DD]', '4-(2-(di-n-propylamino)ethyl)-2(3H)-indolone', 'Lopac0_001101', 'SCHEMBL35212', 'BIDD:GT0826', 'SPECTRUM1505178', 'GTPL7295', 'N04BC04', '2H-Indol-2-one, 4-(2-(dipropylamino)ethyl)-1,3-dihydro-', 'HMS2093K04', 'Pharmakon1600-01505178', 'BCP09383', 'HY-B0623', 'Tox21_110256', 'BDBM50020680', 'NSC758917', 'AKOS015843123', 'Tox21_110256_1', 'CCG-205177', 'DB00268', 'SB65618', 'SDCCGSBI-0051070.P002', 'SKF-101468', '4-[2-(Dipropylamino)ethyl]2-indolinone', 'NCGC00015893-01', 'NCGC00015893-03', 'NCGC00015893-04', 'NCGC00015893-06', 'NCGC00094373-12', 'NCGC00096064-01', 'NCGC00096064-02', '4-[2-(dipropylamino)ethyl]-3H-indol-2-ol', 'CS-0009561', 'NS00008049', 'C07564', 'D08489', 'EN300-708794', 'AB01563044_01', 'AB01563044_02', '4-(2-dipropylaminoethyl)-1,3-dihydroindol-2-one', 'L000520', 'Q420590', 'SR-01000076215-3', 'BRD-K15933101-003-01-2', '4-[2-(dipropylamino)ethyl]-1.3-dihydro-2H-indol-2-one', 'Ropinirole (hydrochloride)', '91374-20-8', 'ropinirole', 'Ropinirole (hydrochloride)', '91374-20-8']	260.188863	2.355670000000001	positive	mcedrug	pluskal_fda_drugs_5005_O4_id
CUHVIMMYOGQXCV-UHFFFAOYSA-N	CUHVIMMYOGQXCV	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Cc1c(C)c(C(C)c2cnc[nH]2)ccc1	Medetomidine	['Medetomidine', '86347-14-0', 'Medetomidina', '4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole', 'Medetomidinum', 'Medetomidinum [Latin]', 'Medetomidina [Spanish]', '4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', '5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole', 'UNII-MR15E85MQM', 'MR15E85MQM', '(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole', 'CHEBI:48552', '(RS)-4-(alpha,2,3-Trimethylbenzyl)imidazol', 'C13H16N2', '1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-', 'CHEMBL77921', 'DTXSID6048258', '1H-Imidazole, 4-(1-(2,3-dimethylphenyl)ethyl)-', 'Medetomidine (INN)', 'Medetomidinum (Latin)', 'MEDETOMIDINE [INN]', '(+/-)-4-(alpha,2,3-trimethylbenzyl)imidazole', 'Dexmedetomidina', '4-[(R)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole', '1H-IMIDAZOLE, 4-(1-(2,3-DIMETHYLPHENYL)ETHYL)-, (+/-)-', 'Medetomidine [INN:BAN]', 'DoMtor', 'MFCD00880557', 'IH-Imidazole, 4(1-(2,3-dimethylphenyl)ethyl)-', 'Domitor (veterinary)', 'MEDETOMIDINE [MI]', 'Domitor [veterinary] (TN)', 'SCHEMBL26432', '6918-06-5', '(+)-(S)-4-[1-(2,3-dimethylphenyl) ethyl]-1H -imidazole monohydrochloride', 'DTXCID1028233', 'MEDETOMIDINE [GREEN BOOK]', 'HMS3651H20', '(S)-medetomidine; Dexmedetomidinum', 'BCP06913', 'BCP12592', 'BDBM50036913', 'MFCD00864346', 'MFCD24392996', 'AKOS016010776', 'AKOS037643760', 'CS-0734', 'DB11428', 'SB17478', 'AS-35172', 'HY-17034', 'SY114102', 'SY116126', 'NS00021377', 'D08165', 'AB01566810_01', 'EN300-7382825', 'A863235', 'L000223', 'L001361', 'Q427179', '(rs)-4-[1-(2,3-dimethylphenyl)ethyl]-3h-imidazole', 'BRD-A66563878-003-01-8', '(+/-)-4-(.ALPHA.,2,3-TRIMETHYLBENZYL)IMIDAZOLE', 'Medetomidine (hydrochloride)', '86347-15-1', 'Medetomidine', 'Medetomidine (hydrochloride)', '86347-15-1']	200.131349	2.959500000000001	positive	mcedrug	pluskal_fda_drugs_5005_O4_id
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N	ZAVGJDAFCZAWSZ	O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12	HYDROXYFASUDIL	['HYDROXYFASUDIL', '105628-72-6', 'Hydroxy-Fasudil', 'HA-1100', '1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine', '5-((1,4-Diazepan-1-yl)sulfonyl)isoquinolin-1(2H)-one', '5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one', 'FASUDIL IMPURITY 5', 'EYH4AU7P63', '5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one', 'CHEMBL1233300', 'HA 1100', 'HYDROXYFASUDIL;5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one', '5-[(1,4-Diazepan-1-yl)sulfonyl]isoquinolin-1(2H)-one', '2erz', '2etk', 'Hydroxyfasudil free base', 'Hydroxyfasudil free base?', 'UNII-EYH4AU7P63', 'Hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-1H-1,4-diazepine', 'Hydroxyfasudil; HA-1100', 'SCHEMBL123699', 'BDBM14031', 'DTXSID00147222', 'BCP29679', 'EX-A1499', 'BDBM50027431', 'MFCD01752417', 'NSC800768', 'AKOS015901259', 'CS-1599', 'DB04707', 'NSC-800768', '1H-1,4-Diazepine, hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-', 'SMP2_000084', 'NCGC00161406-01', 'NCGC00161406-02', 'NCGC00390704-02', 'AC-36853', 'AS-73041', 'HY-13911', 'SY345499', 'NS00071000', '5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol', 'A903986', '5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1(2H)-one', 'BRD-K77793136-003-01-4', 'BRD-K77793136-003-02-2', 'Q27095449', '5-(1,4-DIAZEPAN-1-YLSULFONYL)-1(2H)-ISOQUINOLINONE', '1(2H)-ISOQUINOLINONE, 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL)-', '1-[(1,2-Dihydro-1-oxo-5-isoquinolinyl)sulfonyl]hexahydr o-1H-1,4-diazepine hydrochloride', 'HYDROXYFASUDIL', 'Hydroxyfasudil', '105628-72-6']	307.099062	0.8755599999999997	both	mcedrug	pluskal_fda_drugs_5005_O4_id
PDGKHKMBHVFCMG-UHFFFAOYSA-N	PDGKHKMBHVFCMG	CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1	CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1	Trilaciclib	"['Trilaciclib', '1374743-00-6', 'G1T28', 'Trilaciclib [USAN]', 'U6072DO9XG', 'UNII-U6072DO9XG', ""2'-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one"", ""Spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one, 7',8'-dihydro-2'-((5-(4-methyl-1-piperazinyl)-2-pyridinyl)amino)-"", ""2'-((5-(4-Methyl-1-piperazinyl)-2-pyridinyl)amino)-7',8'-dihydro-6'H-spiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one"", ""2'-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'H-spiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one"", ""2'-((5-(4-METHYLPIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO)-7',8'-DIHYDRO-6'HSPIRO(CYCLOHEXANE-1,9'-PYRAZINO(1',2':1,5)PYRROLO(2,3-D)PYRIMIDIN)-6'-ONE"", 'trilaciclibum', 'G1T28-1', 'G1T28(Trilaciclib)', 'G1T28; Cosela', 'G1T28 di-HCl', 'TRILACICLIB [INN]', 'Trilaciclib (USAN/INN)', 'TRILACICLIB [WHO-DD]', 'GTPL9626', 'CHEMBL3894860', 'SCHEMBL10082028', 'BDBM253928', 'DTXSID601337125', 'BCP25013', 'EX-A4297', 'NSC816987', 'AKOS040740452', 'DB15442', 'NSC-816987', 'SB19783', 'AC-36547', 'MS-28075', 'US9464092, T', 'HY-101467', 'CS-0021431', 'D11130', 'F90293', ""2-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[7,8-dihydropyrazino[5,6]pyrrolo[1,2-d]pyrimidine-9,1'-cyclohexane]-6-one"", ""4-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one"", 'Trilaciclib hydrochloride', '1977495-97-8', 'Trilaciclib dihydrochloride', 'trilaciclib 2HCl', 'G1T28 hydrochloride', 'G1T28 dihydrochloride', 'Cosela', 'Trilaciclib (hydrochloride)', '4BX07W725T', 'UNII-4BX07W725T', 'Trilaciclib hydrochloride(G1T28)', ""2'-((5-(4-Methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'hspiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one dihydrochloride"", ""4-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;dihydrochloride"", ""Spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one, 7',8'-dihydro-2'-((5-(4-methyl-1-piperazinyl)-2-pyridinyl)amino)-, hydrochloride (1:2)"", ""2'-((5-(4-Methylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one dihydrochloride"", 'CHEMBL4650272', 'BCP25727', 'CED49597', 'EX-A4296', 'AKOS040740451', 'AT27978', 'CS-7942', 'HY-101467A', 'SB19784', 'G1T28 dihydrochloride;Trilaciclib 2HCl', 'G1T28 hydrochlorideG1T28 hydrochloride', 'AC-36548', 'MS-29631', 'TRILACICLIB DIHYDROCHLORIDE [WHO-DD]', 'TRILACICLIB DIHYDROCHLORIDE [ORANGE BOOK]', 'A901868', ""12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0(2),]tridecane]-1'(13'),7',9',11'-tetraen-6'-one dihydrochloride"", ""12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0(2),]tridecane]-1'(9'),7',10',12'-tetraen-6'-one dihydrochloride"", ""12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0,tridecane]-1'(13'),7',9',11'-tetraen-6'-one dihydrochloride"", '1374635-07-0', 'Trilaciclib', 'Trilaciclib (hydrochloride)', '1977495-97-8']"	446.254258	1.0995400000000006	positive	mcedrug	pluskal_fda_drugs_5005_O4_id
DYLGFOYVTXJFJP-MYYYXRDXSA-N	DYLGFOYVTXJFJP	CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1	CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)/C2=C/c1ccc(Cl)cc1	Lumefantrine	['Lumefantrine', 'Benflumetol', '82186-77-4', 'dl-Benflumelol', 'Lumefantrine, (+)-', 'Lumefantrine, (-)-', 'benflumelol', '(Z)-2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol', 'D-Benflumelol', 'L-Benflumelol', 'GNF-Pf-1971', '2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol', '2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol', 'CPG-56695', 'ZUV4B00D9P', '(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol', '01NP22J3SV', '120583-70-2', '120583-71-3', 'DTXSID3046663', 'CHEBI:156095', 'F38R0JR742', 'MFCD05662268', 'NCGC00167490-01', '2-Dibutylamino-1-[2,7-dichloro-9-(4-chloro-benzylidene)-9H-fluoren-4-yl]-ethanol', '2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (9Z)-(+)-', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (9Z)-(-)-', 'C30H32Cl3NO', 'DTXCID1026663', '2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol', 'CAS-82186-77-4', 'Lumefantrinum', 'Lumefruntrine', 'UNII-F38R0JR742', 'Lumefantrine [USAN:INN:BAN]', '204133-10-8', 'LUMEFANTRINE [MI]', 'LUMEFANTRINE [INN]', 'LUMEFANTRINE [JAN]', 'UNII-ZUV4B00D9P', 'LUMEFANTRINE [HSDB]', 'LUMEFANTRINE [USAN]', '(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha((dibutylamino)methyl)fluorene-4-methanol', '2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl]ethanol', 'LUMEFANTRINE [VANDF]', 'UNII-01NP22J3SV', 'Benflumetol, CPG-56695', 'LUMEFANTRINE [MART.]', '(9Z)-2,7-Dichloro-9-[(4-chlorophenyl)methylene]-alpha-[(dibutylamino)methyl]-9H-fluorene-4-methanol', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (Z)-', 'MLS003899226', 'CHEMBL38827', 'LUMEFANTRINE [USP-RS]', 'LUMEFANTRINE [WHO-DD]', 'LUMEFANTRINE [WHO-IP]', 'SCHEMBL127331', 'Lumefantrine (JAN/USP/INN)', 'GTPL9969', 'HMS3260F22', 'LUMEFANTRINE [ORANGE BOOK]', 'Lumefantrine for system suitability', 'AMY22191', 'HY-B0803', 'LUMEFANTRINE [USP MONOGRAPH]', 'Tox21_112491', 'Tox21_500270', 'COARTEM COMPONENT LUMEFANTRINE', 'LUMEFANTRINUM [WHO-IP LATIN]', 's3746', 'AKOS015918181', 'Tox21_112491_1', 'AC-4542', 'CCG-221574', 'CS-5130', 'DB06708', 'HS-0098', '2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylene]fluoren-4-yl]ethanol', 'LUMEFANTRINE COMPONENT OF COARTEM', 'NCGC00167490-03', 'NCGC00167490-05', 'NCGC00260955-01', 'SMR002543514', 'CS-0368446', 'L0256', 'NS00001819', 'D03821', 'EN300-781170', 'Q904464', 'Lumefantrine, United States Pharmacopeia (USP) Reference Standard', '(Z)-2-(dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethan-1-ol', '(+/-)-2,7-DICHLORO-9-((Z)-P-CHLOROBENZYLIDENE)-.ALPHA.((DIBUTYLAMINO)METHYL)FLUORENE-4-METHANOL', '(+/-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol', '(1rs)-2-(dibutylamino)-1-[(z)-2,7-dichloro-9-(4-chlorobenzylidene)-9h-fluoren-4-yl]ethanol', '(9Z)-2,7-Dichloro-9-[(4-chlorophenyl)methylene]-?-[(dibutylamino)methyl]-9H-fluorene-4-methanol', '(9Z)-2,7-Dichloro-9-[(4-chlorophenyl)methylene]-alpha-[(dibutylamino)methyl]-9H-fluoren-4-methanol', '2-DIBUTYLAMINO-1-(2,7-DICHLORO-9-(1-(4-CHLOROPHENYL)METH-(Z)-YLIDENE)-9H-FLUOREN-4-YL)ETHANOL', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (9Z)-(+)-', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (9Z)-(-)-', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (Z)-', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (Z)-(+)-', '9H-FLUORENE-4-METHANOL, 2,7-DICHLORO-9-((4-CHLOROPHENYL)METHYLENE)-.ALPHA.-((DIBUTYLAMINO)METHYL)-, (Z)-(-)-', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (Z)-(+)-', '9H-Fluorene-4-methanol, 2,7-dichloro-9-((4-chlorophenyl)methylene)-alpha-((dibutylamino)methyl)-, (Z)-(-)-', '9H-Fluorene-4-methanol, 2,7-dichloro-9-[(4-chlorophenyl)methylene]-?-[(dibutylamino)methyl]-, (9Z)- (9CI); 9H-Fluorene-4-methanol, 2,7-dichloro-9-[(4-chlorophenyl)methylene]-?-[(dibutylamino)methyl]-, (Z)-; Benflumelol; Benflumetol; Lumefantrine; dl-Benflumelol', 'Lumefantrine', 'Lumefantrine', '82186-77-4']	527.154948	8.552840000000005	positive	mcedrug	pluskal_fda_drugs_5005_O5_id
CEUORZQYGODEFX-UHFFFAOYSA-N	CEUORZQYGODEFX	O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1	O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1	Aripiprazole	['Aripiprazole', '129722-12-9', 'Abilify', 'Abilitat', 'OPC-14597', 'Abilify Discmelt', 'Discmelt', 'aripiprazol', 'Aripiprex', 'Abilify MyCite', 'OPC 31', 'Abilify Maintena', 'Opc 14597', 'aripiprazolum', 'OPC-31', 'Abilify Maintena Kit', '7-(4-(4-(2,3-DICHLOROPHENYL)PIPERAZIN-1-YL)BUTOXY)-3,4-DIHYDROQUINOLIN-2(1H)-ONE', 'Abilify Digital', 'HSDB 7320', '7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril', 'AriprazoleImpurity', 'NSC-759266', 'UNII-82VFR53I78', '7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one', 'DTXSID3046083', 'CHEBI:31236', '82VFR53I78', '7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2(1H)-quinolinone', '2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-', '7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butyloxy)-3,4-dihydro-2(1H)-quinolinone', 'ABILIFY MYCITE KIT', 'CHEMBL1112', '7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydrocarbostyril', '7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2(1H)-quinolinone', '7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one', 'DTXCID1026083', '129722-12-9 (free base)', '7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one', 'NSC 759266', 'NCGC00159510-02', 'Pripiprazole', 'Arpizol', 'Aripiprazole [USAN]', '2(1H)-Quinolinone, 7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-', '7-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinol in-2-one', 'ARIPIPRAZOLE (MART.)', 'ARIPIPRAZOLE [MART.]', '1026778-41-5', 'ABILIFY ASIMTUFII', 'ARIPIPRAZOLE (USP-RS)', 'ARIPIPRAZOLE [USP-RS]', 'Asprito', 'ARIPIPRAZOLE (EP MONOGRAPH)', 'ARIPIPRAZOLE [EP MONOGRAPH]', 'ARIPIPRAZOLE (USP MONOGRAPH)', 'ARIPIPRAZOLE [USP MONOGRAPH]', '7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one', 'SMR000466383', 'Abilify (TN)', 'CAS-129722-12-9', 'SR-01000759353', 'Aripiprazole [USAN:INN:BAN]', '7-(4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy)-3,4-dihydrocarbostyril', '7-{4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy}-3,4-dihydrocarbostyril', 'Abilify OD', '7-(4-(4-(2,3-bis(chloranyl)phenyl)piperazin-1-yl)butoxy)-3,4-dihydro-1H-quinolin-2-one', '7-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butoxy)-1,2,3,4-tetrahydroquinolin-2-one', '7-(4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy)-3,4-dihydroquinolin-2(1H)-one', 'Aripiprazole Depot', '9SC', 'Aripiprazole- Bio-X', 'BMS-337039', 'KS-1030', 'Aripiprazole (Abilify)', 'CPD000466383', 'ARIPIPRAZOLE [MI]', 'ARIPIPRAZOLE [INN]', 'ARIPIPRAZOLE [JAN]', 'GTPL34', 'ARIPIPRAZOLE [HSDB]', 'Aripiprazole-d8(butyl-d8)', 'SCHEMBL8255', 'ARIPIPRAZOLE [VANDF]', 'MLS000759517', 'MLS001165779', 'MLS001195621', 'MLS001424078', 'MLS006011892', 'ARIPIPRAZOLE [WHO-DD]', 'Aripiprazole (JAN/USP/INN)', 'SCHEMBL5335696', 'ARIPIPRAZOLE [EMA EPAR]', 'Aristada (aripiprazole lauroxil)', 'SCHEMBL12961254', 'Aripiprazole orally disintegrating', 'N05AX12', 'ARIPIPRAZOLE [ORANGE BOOK]', 'HMS2051I18', 'HMS2089M20', 'HMS2093F22', 'HMS2230M18', 'HMS3373D04', 'HMS3393I18', 'HMS3657K13', 'HMS3715J07', 'HMS3744A13', 'HMS3884E18', 'Pharmakon1600-01505851', 'BCP04902', 'Tox21_111728', 'Aripiprazole, 1mg/ml in Acetonitrile', 'BDBM50130293', 'DL-178', 'MFCD00892072', 'NSC759266', 's1975', 'AKOS005558247', 'Tox21_111728_1', 'AB07660', 'AC-1554', 'BCP9000317', 'CCG-100891', 'CS-0766', 'DB01238', 'NC00141', 'Aripiprazole 1.0 mg/ml in Acetonitrile', 'PS25 - Aripiprazole/Dehydroaripiprazole', 'NCGC00159510-03', 'NCGC00159510-04', 'NCGC00159510-05', 'BA164218', 'HY-14546', 'SY053146', 'SBI-0206870.P001', 'AM20090766', 'FT-0600352', 'FT-0662278', 'FT-0662279', 'NS00001912', 'SW197521-3', 'A19454', 'D01164', 'EN300-119521', 'AB00639935-09', 'AB00639935_10', 'AB00639935_11', 'L001339', 'Q411188', 'J-005707', 'SR-01000759353-4', 'SR-01000759353-6', 'BRD-K70358946-001-06-6', 'Z1521553846', '7-[4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy]-3,4-dihydro-2(1H)-quinolinone', '7-[4-[4-(2,3-Dichlorophenyl)-1-Piperazinyl]Butoxy]3,4-Dihydro-2(1H)-Quinolinone', '7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-quinolin-2(1H)-one', '7-{4-[-4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy}-3,4-dihydrocarbostyril', '7-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butoxy}-3,4-dihydro-1H-quinolin-2-one', '7-{4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy}-3, 4-dihydrocarbostyril', 'aripiprazole; 7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydrocarbostyril', '2(1H)-Quinolinone, 7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-  List Acronyms', '24-29-3', 'Aripiprazole', 'Aripiprazole', '129722-12-9']	447.148032	3.580960000000002	both	mcedrug	pluskal_fda_drugs_5005_O5_id
GVPIXRLYKVFFMK-UHFFFAOYSA-N	GVPIXRLYKVFFMK	CN1CCC2=C(C1)c1ccccc1Cc1ccccc21	CN1CCC2=C(C1)c1ccccc1Cc1ccccc21	Setiptiline	['Setiptiline', '57262-94-9', 'Org-8282', 'Setiptiline [INN]', 'ORG 8282', 'MO 8282', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', 'Setiptiline (INN)', '4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene', '7L38105Z6E', 'Setiptilinum [Latin]', 'Setiptilina [Spanish]', 'Setiptilina', 'Setiptilinum', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine', '1H-Dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine, 2,3,4,9-tetrahydro-2-methyl-', 'EINECS 260-653-4', 'BRN 1650422', 'UNII-7L38105Z6E', '1H-Dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-', 'Tecipul [as maleate]', 'SETIPTILINE [MI]', 'SETIPTILINE [MART.]', 'SETIPTILINE [WHO-DD]', 'SCHEMBL211362', 'CHEMBL2104895', 'DTXSID50205886', 'CHEBI:135076', 'GVPIXRLYKVFFMK-UHFFFAOYSA-N', 'AKOS030526164', 'CS-1181', 'DB09304', 'NCGC00378937-01', 'NCGC00378937-02', 'HY-32329', 'MS-23683', 'FT-0674569', 'NS00053323', 'D08511', 'F84903', 'A923887', 'L003337', 'Q6590424', '1,2,3,4-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', '2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', '4-methyl-4-azatetracyclo[13.4.0.0^{2,7.0^{8,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene', 'Setiptiline (maleate)', '85650-57-3', 'Setiptiline', 'Setiptiline (maleate)', '85650-57-3']	261.15175	3.618260000000003	positive	mcedrug	pluskal_fda_drugs_5005_O5_id
BLIJXOOIHRSQRB-PXYINDEMSA-N	BLIJXOOIHRSQRB	CC(Cn1ccc(-c2cc(Cl)c(C#N)cc2)n1)NC(=O)c1n[nH]c(C(C)O)c1	CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1	Darolutamide	['Darolutamide', 'ODM-201', '1297538-32-9', 'Nubeqa', 'BAY-1841788', 'BAY1841788', 'N-((S)-1-(3-(3-Chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'X05U0N2RCO', 'BAY 1841788', 'Darolutamide [USAN]', 'UNII-X05U0N2RCO', 'ODM201', 'BAY-1841788)', 'ODM-201;BAY-1841788', '1H-Pyrazole-3-carboxamide, N-((1S)-2-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)-1-methylethyl)-5-(1-hydroxyethyl)-', 'C19H19ClN6O2', 'example 56 (US9657003)', 'example 56 [US9657003]', '1H-Pyrazole-3-carboxamide, N-[(1S)-2-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]-5-(1-hydroxyethyl)-', 'N-((2S)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-5-((1RS)-1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'N-((S)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)-propan-2-yl)-3-(1-hydroxyethyl)-1H-pyrazole-5-carboxamide', 'N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'darolutamida', 'darolutamidum', 'Nebeqa', 'N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-2H-pyrazole-3-carboxamide', 'Nebeqa (TN)', 'Antiandrogen ODM-201', 'DAROLUTAMIDE [MI]', 'ODM-201(Darolutamide)', 'DAROLUTAMIDE [INN]', 'DAROLUTAMIDE [JAN]', 'Darolutamide (ODM-201)', 'DAROLUTAMIDE [WHO-DD]', 'Darolutamide (JAN/USAN/INN)', 'SCHEMBL1814935', 'CHEMBL4297185', 'SCHEMBL13733117', 'GTPL10439', 'EX-A759', 'L02BB06', 'BLIJXOOIHRSQRB-PXYINDEMSA-N', 'BDBM309979', 'DAROLUTAMIDE [ORANGE BOOK]', 'DTXSID101027953', 'BDBM50556205', 'MFCD29472270', 'NSC825331', 'AKOS030526387', 'CCG-268640', 'CS-5174', 'DB12941', 'NSC-825331', 'NCGC00484078-01', 'AC-32628', 'AS-75032', 'HY-16985', 'S7559', 'D11045', 'US9657003, 56', 'A888821', 'J-690121', 'Q25091391', 'Z2512157889', '1-[(2S)-2-Butanyl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-3-methyl-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-car boxamide', 'N-((2S)-1-(3-(3-CHLORO-4-CYANOPHENYL)-1H-PYRAZOL- 1-YL)PROPAN-2-YL)-5-((1RS)-1-HYDROXYETHYL)-1H-PYRAZOLE- 3-CARBOXAMIDE', 'N-((S)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol -1-yl)propan-2-yl)-3-(1-hydroxyethyl)-1H-pyrazole-5-carboxamide', 'N-((S)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-3-(1-hydroxyethyl)-1H-pyrazole-5-carboxamide', 'N-((S)-1-(3-(3-Chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-5-(1-hydroxy-ethyl)-1H-pyrazole-3-carboxamide', 'N-[(1S)-2-[3-(3-chloro-4-cyano-phenyl)pyrazol-1-yl]-1-methyl-ethyl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide', 'Darolutamide', 'Darolutamide', '1297538-32-9']	398.125802	2.12593	both	mcedrug	pluskal_fda_drugs_5005_O5_id
SFKQVVDKFKYTNA-DZCXQCEKSA-N	SFKQVVDKFKYTNA	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	FELYPRESSIN	['FELYPRESSIN', 'PLV-2', '56-59-7', 'Felypressine', 'Felypressinum', '2-(L-Phenylalanine)-8-L-lysinevasopressin', 'Felipresina', 'Felypressin Acetate', 'Phe(2)-Lys(8)-vasopressin', 'DTXSID6048599', 'CHEBI:60564', '(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', 'L-Cysteinyl-L-phenylalanyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1-6)disulfide', '1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-lysylglycinamide', 'Felipresina [INN-Spanish]', 'Felypressine [INN-French]', 'Felypressinum [INN-Latin]', 'UNII-17N2918V6G', 'NCGC00182033-01', 'EINECS 200-282-7', 'Vasopressin, 2-L-phenylalanine-8-L-lysine-', 'SCHEMBL33291', 'CHEMBL3185126', 'DTXCID6028525', 'HY-A0182', 'Tox21_112932', 'AKOS030529558', '17N2918V6G', 'CS-5837', 'DB00093', 'CAS-56-59-7', 'L-Cysteinyl-L-phenylalanyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1->6)disulfide', 'NS00033543', 'A12648', 'H-[Cys-Phe-Phe-Gln-Asn-Cys]-Pro-Lys-Gly-NH2', 'A913370', '(S)-N-((S)-6-amino-1-((2-amino-2-oxoethyl)amino)-1-oxohexan-2-yl)-1-((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide', 'FELYPRESSIN', 'Felypressin', '56-59-7']	1039.436792	-4.144120000000012	both	mcedrug	pluskal_fda_drugs_5005_O5_id
HLWURFKMDLAKOD-UHFFFAOYSA-N	HLWURFKMDLAKOD	COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1	COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1	Gefapixant	['Gefapixant', '1015787-98-0', 'AF-219', 'Gefapixant [USAN]', 'Benzenesulfonamide, 5-[(2,4-diamino-5-pyrimidinyl)oxy]-2-methoxy-4-(1-methylethyl)-', 'RO4926219', 'RG-1646', 'Ro-4926219', '6K6L7E3F1L', 'R-1646', 'AF219', 'RG1646', '5-[(2,4-diaminopyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzene-1-sulfonamide', 'MK-7264;AF-219', 'R1646', '5-((2,4-diaminopyrimidin-5-yl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide', '5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide', '5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide', 'Benzenesulfonamide, 5-((2,4-diamino-5-pyrimidinyl)oxy)-2-methoxy-4-(1-methylethyl)-', 'Lyfnua', '5-((2,4-Diamino-5-pyrimidinyl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide', '5-[(2,4-Diamino-5-pyrimidinyl)oxy]-4-isopropyl-2-methoxybenzenesulfonamide', '5-[(2,4-diaminopyrimidin-5-yl)oxy]-4-isopropyl-2-methoxybenzenesulfonamide', '5-((2,4-Diaminopyrimidin-5-yl)oxy)-2-methoxy-4-(propan-2-yl)benzenesulfonamide', '5-[(2,4-Diaminopyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzenesulfonamide', 'GEFAPIXANT [INN]', 'Gefapixant (USAN/INN)', 'GEFAPIXANT [WHO-DD]', 'UNII-6K6L7E3F1L', 'GTPL9540', 'SCHEMBL1493905', 'CHEMBL3716057', 'C14H19N5O4S', 'HLWURFKMDLAKOD-UHFFFAOYSA-N', 'DTXSID401337212', 'AMY27911', 'BCP26079', 'EX-A2788', 'Gefapixant(AF-219,MK-7264)', 'BDBM50533006', 'Gefapixant(AF-219,MK-7264)?', 'MFCD24539325', 's6664', 'AKOS037515637', 'DB15097', 'AF-219; MK-7264', 'AC-35643', 'AS-78086', 'BM170818', 'SY282739', 'HY-101588', 'CS-0021727', 'RO 4926219', 'D11349', 'EN300-345539', 'A934898', 'Z2751991970', '5-(2,4-diamino-pyrimidin-5-yloxy)-4-isopropyl-2-methoxy-benzenesulfonamide', 'AF9', 'Gefapixant', 'Gefapixant', '1015787-98-0']	353.115775	-1.098469999999999	both	mcedrug	pluskal_fda_drugs_5005_O5_id
MWTBKTRZPHJQLH-UHFFFAOYSA-N	MWTBKTRZPHJQLH	CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1	CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1	Alcaftadine	['Alcaftadine', '147084-10-4', 'Lastacaft', 'R89674', 'R-89674', 'alcaftadina', 'alcaftadinum', 'R 89674', 'UNII-7Z8O94ECSX', '7Z8O94ECSX', 'CHEBI:71023', '1794775-80-6', 'ALCAFTADINE (MART.)', 'ALCAFTADINE [MART.]', '11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde', 'Lastacaft (TN)', '11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[d]imidazo[1,2-a]azepine-3-carbaldehyde', '11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carbaldehyde', '2-(1-Methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0(3,7)]tetradeca- 1(14),3,5,10,12-pentaene-6-carbaldehyde', '4-(1-METHYL-PIPERIDIN-4-YLIDENE)-9,10-DIHYDRO-4H-3,10A-DIAZA-BENZO(F)AZULENE-1-CARBALDEHYDE', '5H-IMIDAZO(2,1-B)(3)BENZAZEPINE-3-CARBOXALDEHYDE, 6,11-DIHYDRO-11-(1-METHYL-4-PIPERIDINYLIDENE)-', 'Alcaftadine [USAN:INN]', '11-(1-METHYLPIPERIDIN-4-YLIDENE)-6,11-DIHYDRO-5H-IMIDAZOLO(2,1-B)(3)BENZAZEPINE-3-CARBALDEHYDE', '11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-imidazolo[2,1-b][3]benzazepine-3-carbaldehyde', '5H-Imidazo[2,1-b][3]benzazepine-3-carboxaldehyde, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-', 'ALCAFTADINE [INN]', 'ALCAFTADINE [JAN]', 'ALCAFTADINE [USAN]', 'ALCAFTADINE [VANDF]', 'ALCAFTADINE [WHO-DD]', 'Alcaftadine (JAN/USAN/INN)', 'GTPL7587', 'SCHEMBL1602418', 'CHEMBL1201747', 'Alcaftadine, >=98% (HPLC)', 'ALCAFTADINE [ORANGE BOOK]', 'DTXSID80598455', 'S01GX11', 'MWTBKTRZPHJQLH-UHFFFAOYSA-N', 'HMS3885B12', 'BCP04261', 'MFCD09954106', 's4625', 'AKOS025402002', 'AM84429', 'BCP9000269', 'CCG-267551', 'DB06766', 'NCGC00390732-04', '5H-Imidazo[2,1-b][3]benzazepine-3-carboxaldehyde,6,11-dihydro-11-(1-methyl-4-piperidinylidene)-', 'AC-28019', 'AS-56303', 'HY-17039', 'BCP0726000082', 'NS00070524', 'D06552', 'EN300-18738255', 'Q4712900', '11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,3-b][3]benzazepine-3-carbaldehyde', '2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0,3,7]tetradeca-1(10),3,5,11,13-pentaene-6-carbaldehyde', '2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carbaldehyde', '5H-Imidazo(2,1-b)(3)benzazepine-3-carboxaldehyde, 6,11-dihydro-11-(1-methyl-4- piperidinylidene)-', 'Alcaftadine', 'Alcaftadine', '147084-10-4']	307.168462	2.560360000000001	positive	mcedrug	pluskal_fda_drugs_5005_O5_id
BYJAVTDNIXVSPW-UHFFFAOYSA-N	BYJAVTDNIXVSPW	c1ccc2c(c1)CCCC2C1=NCCN1	c1ccc2c(c1)CCCC2C1=NCCN1	tetrahydrozoline	['tetrahydrozoline', 'Tetryzoline', '84-22-0', 'Tetryzolin', '2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole', 'Tyzanol', 'Tetryzolinum', 'Tetrahydrozolinum', 'Tetrizolina', '2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline', 'teetryzoline', 'tetryzolina', 'Caltheon', 'HSDB 7471', 'Tetryzolinum [INN-Latin]', 'Tetrizolina [INN-Spanish]', '2-Tetralin-1-yl-4,5-dihydro-1H-imidazole', 'EINECS 201-522-3', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-', 'BRN 0011442', '(-)-Tetrahydrozoline', 'UNII-S9U025Y077', 'CHEBI:28674', 'Tetryzoline, (-)-', 'Tetrahydrozoline, (-)-', '2-IMIDAZOLINE, 2-(1,2,3,4-TETRAHYDRO-1-NAPHTHYL)-', 'S9U025Y077', '4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole', 'P7M4KML3S8', 'DTXSID1047861', '5-23-07-00394 (Beilstein Handbook Reference)', 'Tetryzoline (INN)', 'TETRYZOLINE [INN]', 'Tetryzolinum (INN-Latin)', 'Tetrizolina (INN-Spanish)', '67731-53-7', '(RS)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, (-)-', 'Tetryzoline [INN:BAN]', 'Opticlear', 'Caltheon (TN)', 'Tetryzolinum (Latin)', 'Spectrum_001036', '2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride', 'Prestwick0_000698', 'Prestwick1_000698', 'Prestwick2_000698', 'Prestwick3_000698', 'Spectrum2_001330', 'Spectrum3_000582', 'Spectrum4_000871', 'Spectrum5_001022', 'UNII-P7M4KML3S8', 'CHEMBL1266', 'Lopac0_001137', 'SCHEMBL34760', 'BSPBio_000855', 'BSPBio_002024', 'KBioGR_001561', 'KBioSS_001516', 'TETRAHYDROZOLINE [MI]', 'TETRYZOLINE [WHO-DD]', 'cid_10648', 'DivK1c_000854', 'SPBio_001459', 'SPBio_002776', 'TETRAHYDROZOLINE [HSDB]', 'BPBio1_000941', 'TETRAHYDROZOLINE [VANDF]', 'DTXCID7027837', 'BDBM96559', 'KBio1_000854', 'KBio2_001516', 'KBio2_004084', 'KBio2_006652', 'KBio3_001524', 'R01AA06', 'R01AB03', 'S01GA02', 'NINDS_000854', 'HMS3561J13', 'HMS3886I20', 'HY-B0556', 'MFCD00216026', 's5727', 'AKOS003659212', 'CCG-202845', 'DB06764', 'SDCCGSBI-0051104.P005', 'IDI1_000854', 'MRF-0000521', 'NCGC00016018-03', 'NCGC00016018-04', 'NCGC00016018-07', 'NCGC00016018-11', 'NCGC00016018-19', 'NCGC00089820-02', 'AS-56347', 'SBI-0051104.P004', '2-tetralin-1-yl-2-imidazoline;hydrochloride', 'CS-0009512', 'FT-0690208', 'NS00010346', 'C07912', 'D08578', 'D96077', 'EN300-708780', 'AB00053551_11', 'AB00053551_12', 'Q425109', 'BRD-A28856712-003-05-4', 'BRD-A28856712-003-15-3', 'rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline', '2-(1,2,3,4-Tetrahydro-1-naphthalenyl)-4,5-dihydro-1H-imidazole', 'Tetrahydrozoline hydrochloride', '522-48-5', 'Tetrahydrozoline HCl', 'Tetryzoline hydrochloride', 'Tyzine', 'Visine', 'Murine Plus', 'Vasopos', 'Tyzanol hydrochloride', '2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole hydrochloride', 'Yxin', 'Tetrahydrozoline (hydrochloride)', 'Tetryzoline HCl', 'UNII-0YZT43HS7D', 'EINECS 208-329-3', '0YZT43HS7D', 'NSC-757339', 'DTXSID7045316', 'AI3-50165', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, monohydrochloride', 'MFCD00058029', '2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline hydrochloride', '2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline monohydrochloride', 'MLS000069739', 'CHEBI:9492', 'DTXCID5025316', 'Tetrahydrozoline hydrochloride [USP]', 'NSC 757339', '2-tetralin-1-yl-4,5-dihydro-1H-imidazole hydrochloride', '522-48-5 (HCl)', 'SMR000058219', '2-IMIDAZOLINE, 2-(1,2,3,4-TETRAHYDRO-1-NAPHTHYL)-, HYDROCHLORIDE', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, hydrochloride (1:1)', 'Rhinopront', 'Tetrahydrozoline hydrochloride (USP)', 'TETRYZOLINE HYDROCHLORIDE (MART.)', 'TETRYZOLINE HYDROCHLORIDE [MART.]', 'TETRAHYDROZOLINE HYDROCHLORIDE (USP-RS)', 'TETRAHYDROZOLINE HYDROCHLORIDE [USP-RS]', 'TETRYZOLINE HYDROCHLORIDE (EP MONOGRAPH)', 'TETRYZOLINE HYDROCHLORIDE [EP MONOGRAPH]', 'SR-01000000161', 'TETRAHYDROZOLINE HYDROCHLORIDE (USP MONOGRAPH)', 'TETRAHYDROZOLINE HYDROCHLORIDE [USP MONOGRAPH]', 'Redness Reliever', 'T-raojo', 'tetrahydrozoline monohydrochloride', 'Equate Eye Drops', 'Eye Drops Regular', 'Murine Plus 2', 'Dg Health Original', 'Circle K Eye Drops', 'Prestwick_1025', 'Tetrahydrozoline HCI', 'Tyzine (TN)', 'Premier Value Original', 'DG Original Eye Drops', 'Equate Redness Reliever', 'Visine Red Eye Comfort', 'Sound Body Original Eye', 'Tetryzolini hydrochloridum', 'Careall Eyedrops Original', 'Family Care Original Eye', 'Freds Original Eye Drops', 'Opera_ID_1724', 'NCGC00016485-01', 'Equate Original Eye Drops', 'Leader Original Eye Drops', 'CAS-522-48-5', 'Lil Drug Store Eye Drops', 'Optical Original Eye Drops', 'Assured Original Relief Eye', 'Cvs Redness Relief Original', 'Tetrahyrozoline hydrochloride', 'Goodsense Original Eye Drops', 'SCHEMBL25702', 'Walgreens Original Eye Drops', 'MLS000079025', 'MLS001146954', 'MLS002222291', 'MLS002548902', 'Tetrahydrozoline HCl 0.05%', 'SPECTRUM1500567', 'Rite Aid Original Sterile Eye', 'Walgreens Sterile Original Eye', 'GoodSense Original Formula Eye', 'CHEMBL1200413', 'HY-B0556A', 'Dg Health Sterile Redness Relief', 'Winco Original Formula Eye Drops', 'BJORNXNYWNIWEY-UHFFFAOYSA-N', 'Leader Original Formula Eye Drops', 'Quality Choice Original Eye Drops', 'Shopko Original Formula Eye Drops', 'HMS1570K17', 'HMS1921C21', 'Pharmakon1600-01500567', 'TopCare Health Original Eye Drops', 'Circle K Eye DropsRedness Reliever', 'Sunmark Eye Drops Original Formula', 'BCP15857', 'Tox21_110450', 'Tox21_501137', 'CCG-39268', 'GoodSense Eye Drops Original Formula', 'NSC757339', 'Walgreens Sterile Original Eye Drops', '2-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)-4,5-DIHYDRO-1H-IMIDAZOLE HCL', 'AKOS015899540', 'Tox21_110450_1', 'AC-1110', 'LP01137', 'NC00484', 'Tetrahydrozoline hydrochloride, >=98%', 'NCGC00016018-10', 'NCGC00094403-01', 'NCGC00094403-02', 'NCGC00094403-03', 'NCGC00094403-04', 'NCGC00094403-05', 'NCGC00261822-01', 'AS-15973', 'Lil Drug Store Eye DropsRedness Reliever', 'Rugby Tetrahydrozoline Ophthalmic Solution', 'SY107281', 'Tetrahydrozoline hydrochloride (JAN/USP)', 'TETRYZOLINE HYDROCHLORIDE [WHO-DD]', 'TETRAHYDROZOLINE HYDROCHLORIDE [MI]', 'TETRAHYDROZOLINE HYDROCHLORIDE [JAN]', 'EU-0101137', 'Foster and Thrive Original Formula Eye Drops', 'NS00080036', 'S4043', 'SW197098-3', 'T3148', 'TETRAHYDROZOLINE HYDROCHLORIDE [VANDF]', 'VU0239726-5', 'D01023', 'EN300-119536', 'T 4264', 'Preferred Plus Pharmacy Redness Relief Eye Drops', 'Walgreens Eye Drops Original 15mL and twin pack', 'A851840', 'Family Wellness Original Redness Relief Eye Drops', 'Good Neighbor Pharmacy Eye Drops Original Formula', 'Q-201816', 'SR-01000000161-2', 'SR-01000000161-8', 'TETRAHYDROZOLINE HYDROCHLORIDE [ORANGE BOOK]', 'Q27237368', 'Z1695906783', '2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazolinehydrochloride', '2-(1,2,3,4-Tetrahydro-1-naphthyl)-4,5-dihydro-1H-imidazole Hydrochloride', '1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-,monohydrochloride', '2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazolehydrochloride', '2-[(1RS)-1,2,3,4-Tetrahydronaphthalen-1-yl]-4,5-dihydro-1H-imidazole hydrochloride', '4,5-Dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole Hydrochloride', '4,5-Dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole monohydrochloride', 'Tetrahydrozoline hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Tetrahydrozoline hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Tetrahydrozoline hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'tetrahydrozoline', 'Tetrahydrozoline (hydrochloride)', '522-48-5']	200.131349	1.99878	positive	mcedrug	pluskal_fda_drugs_5005_O5_id
JTPUMZTWMWIVPA-UHFFFAOYSA-O	JTPUMZTWMWIVPA	CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C	CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C	isopropamide	"['isopropamide', '7492-32-2', 'Chloroisopropamide', '(3-Carbamoyl-3,3-diphenylpropyl)diisopropylmethylammonium', 'Isopropamide ion', 'Isopropamide cation', 'CHEBI:6043', 'DTXSID9023174', '8B9I31H724', 'NCGC00016308-01', '(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium', '2,2-Diphenyl-4-diisopropylaminobutyramide methiodide', '4-(Diisopropylamino)-2,2-diphenylbutyramide methiodide', 'DTXCID203174', '4-amino-N,N-diisopropyl-N-methyl-4-oxo-3,3-diphenylbutan-1-aminium', 'Ammonium, (3-carbamoyl-3,3-diphenylpropyl)diisopropylmethyl- (8CI)', 'CAS-7492-32-2', 'NSC-15548', 'UNII-8B9I31H724', 'isopropamide-iodide', 'component of Combid', 'EINECS 231-316-9', 'BRN 3913368', 'Spectrum_000203', 'Prestwick0_000770', 'Prestwick1_000770', 'Prestwick2_000770', 'Prestwick3_000770', 'Spectrum2_001051', 'Spectrum3_000473', 'Spectrum4_000023', 'Spectrum5_000878', 'cid_6284', 'ISOPROPAMIDE [VANDF]', 'BSPBio_000820', 'BSPBio_002206', 'KBioGR_000425', 'KBioSS_000683', 'DivK1c_000240', 'ISOPROPAMIDE [WHO-DD]', 'SCHEMBL100256', 'SPBio_001002', 'SPBio_002759', 'BPBio1_000902', 'CHEMBL1201232', 'BDBM82074', 'KBio1_000240', 'KBio2_000683', 'KBio2_003251', 'KBio2_005819', 'KBio3_001426', 'NINDS_000240', 'NSC_6284', 'NSC15521', 'NSC15548', 'Tox21_110362', 'AKOS040752123', 'Tox21_110362_1', 'DB01625', 'Benzenepropanaminium, gamma-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-gamma-phenyl-', 'CAS-71-81-8', 'IDI1_000240', 'NCGC00016308-02', 'NCGC00016308-03', 'NCGC00016308-06', 'CAS_7492-32-2', 'SBI-0051420.P003', 'AB00053803', 'NS00008406', 'C07055', 'AB00053803_12', 'Ammonium,3-diphenylpropyl)diisopropylmethyl-, iodide', 'Q3803303', '(3-Carbamoyl-3,3-diphenylpropyl)diisopropylmethyl ammonium iodide', 'Benzenepropanaminium,N-bis(1-methylethyl)-.gamma.-phenyl-, chloride', 'Benzenepropanaminium,N-bis(1-methylethyl)-.gamma.-phenyl-, iodide', '(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium chloride', '4-amino-N-methyl-N,N-bis(1-methylethyl)-4-oxo-3,3-diphenylbutan-1-aminium', 'Isopropamide Iodide', '71-81-8', 'Darbid', 'Dipramid', 'Dipramide', 'Piaccamide', 'Priamide', 'Priazimide', 'Sanulcin', 'Tyrimide', 'Isamid', 'Marygin-M', 'Isoproponum iodide', 'Priamide Eupharma', 'Isopropamide ioduro', 'Isopropamidi iodidum', ""Iodure d'isopropamide"", 'Isopropamide (iodide)', 'Ioduro de isopropamida', 'UNII-E0KNA372SZ', 'SKF 4740', 'EINECS 200-766-8', 'E0KNA372SZ', 'NSC 15521', '5579 MD', '(3-Carbamoyl-3,3-diphenylpropyl)diisopropylmethylammonium iodide', 'R 79', 'Isopropamidi iodidum [INN-Latin]', 'SKF-4740', ""Iodure d'isopropamide [INN-French]"", 'Isopropamide (as iodide)', 'NSC-15521', 'Ioduro de isopropamida [INN-Spanish]', '5579 M.D.', 'Benzenepropanaminium, gamma-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-gamma-phenyl-, iodide', 'MLS000069749', '5579 MD; Darbid; Dipramid', 'DTXSID30221221', 'AMMONIUM, (3-CARBAMOYL-3,3-DIPHENYLPROPYL)DIISOPROPYLMETHYL-, IODIDE', 'MFCD00063513', 'Isopropamide iodide [USP:INN:BAN:JAN]', 'R-79', 'SMR000058752', 'VESALIUM COMPONENT ISOPROPAMIDE IODIDE', '(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium;iodide', 'ISOPROPAMIDE IODIDE COMPONENT OF VESALIUM', 'Isopropamidi iodidum (INN-Latin)', 'ISOPROPAMIDE IODIDE (MART.)', 'ISOPROPAMIDE IODIDE [MART.]', ""Iodure d'isopropamide (INN-French)"", 'ISOPROPAMIDE IODIDE (USP-RS)', 'ISOPROPAMIDE IODIDE [USP-RS]', 'Ioduro de isopropamida (INN-Spanish)', 'Isopropamide ioduro [DCIT]', 'Isopropamide iodide (USP:INN:BAN:JAN)', 'ISOPROPAMIDE IODIDE (USP MONOGRAPH)', 'ISOPROPAMIDE IODIDE [USP MONOGRAPH]', 'SR-01000759196', 'Darbid (TN)', 'isopropamide (cation)', 'Opera_ID_466', 'MLS001148464', 'MLS002222289', 'SCHEMBL100255', 'SPECTRUM1500356', 'CHEBI:6044', 'CHEMBL1200347', 'ISOPROPAMIDE IODIDE [MI]', 'HMS500L22', 'A03AB09', 'DTXCID30143712', 'ISOPROPAMIDE IODIDE [INN]', 'ISOPROPAMIDE IODIDE [JAN]', 'HMS1570I22', 'HMS1920H11', 'HMS2091N21', 'HMS2097I22', 'HMS2235K22', 'HMS3372J16', 'HMS3714I22', 'Pharmakon1600-01500356', 'ISOPROPAMIDE IODIDE [VANDF]', 'HY-B1667', 'Isopropamide iodide (JAN/USP/INN)', 'CCG-40128', 'ISOPROPAMIDE IODIDE [WHO-DD]', 'NSC757066', 'AKOS024374947', 'NSC-757066', 'ISOPROPAMIDE IODIDE [GREEN BOOK]', 'ISOPROPAMIDE IODIDE [ORANGE BOOK]', 'NCGC00094702-01', 'NCGC00094702-02', 'Benzenepropanaminium, .gamma.-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-.gamma.-phenyl-, iodide', 'Benzenepropanaminium, gamma-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-gamma -phenyl-, iodide', 'inverted exclamation markY95%(HPLC)(T)', 'ISOPROPAMIDE (AS IODIDE) [VANDF]', 'MS-28934', '1ST168521', 'CS-0013628', 'I1048', 'NS00078936', 'D01005', 'T72872', 'SR-01000759196-2', 'SR-01000759196-4', 'Q27276712', 'Ammonium iodide, (3-carbamoyl-3,3-diphenylpropyl)diisopropylmethyl-', '4-Amino-N,N-diisopropyl-N-methyl-4-oxo-3,3-diphenyl-1-butanaminium Iodide', '4-Amino-N,N-diisopropyl-N-methyl-4-oxo-3,3-diphenylbutan-1-aminium iodide', 'BENZENEPROPANAMINIUM, .GAMMA.-(AMINOCARBONYL)-N-METHYL-N,N-BIS(1-METHYLETHYL)-.GAMMA.-PHENYL-, IODIDE (1:1)', 'BENZENEPROPANAMINIUM, gamma-(AMINOCARBONYL)-N-METHYL-N,N-BIS(1-METHYLETHYL)-gamma-PHENYL-, IODIDE (1:1)', 'isopropamide', 'Isopropamide (iodide)', '71-81-8']"	353.25874	4.002080000000003	positive	mcedrug	pluskal_fda_drugs_5005_O6_id
NWIUTZDMDHAVTP-KRWDZBQOSA-N	NWIUTZDMDHAVTP	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1	Levobetaxolol	['Levobetaxolol', '(S)-Betaxolol', '93221-48-8', '(-)-Betaxolol', '(S)-(-)-Betaxolol', 'Levobetaxolol [INN]', 'Betaxolol, (s)-', '(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol', '75O9XHA4TU', 'CHEBI:59254', '(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol', '(S)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', '(S)-1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol', '(S)-Betaxolol hydrochloride;AL-1577A', 'UNII-75O9XHA4TU', 'levobetaxololum', 'SCHEMBL23532', 'LEVOBETAXOLOL [WHO-DD]', 'GTPL8035', 'CHEMBL1201274', 'BDBM25752', 'DTXSID30239341', 'AKOS005568173', 'DB09351', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-, (2S)-', 'NCGC00386278-01', 'AC-30590', 'HY-121166', 'NS00098733', 'AB01566926_01', 'EN300-18563034', 'Q6535758', '(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol', '[(2S)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl](propan-2-yl)amine', 'Levobetaxolol (hydrochloride)', '116209-55-3', 'Levobetaxolol', 'Levobetaxolol (hydrochloride)', '116209-55-3']	307.214744	1.8762799999999995	positive	mcedrug	pluskal_fda_drugs_5005_O6_id
UCAGLBKTLXCODC-UHFFFAOYSA-N	UCAGLBKTLXCODC	NS(=O)(=O)c1ccc(C(=O)O)cc1	NS(=O)(=O)c1ccc(C(=O)O)cc1	4-Sulfamoylbenzoic acid	['4-Sulfamoylbenzoic acid', 'Carzenide', '138-41-0', '4-Carboxybenzenesulfonamide', '4-(Aminosulfonyl)benzoic acid', 'Benzoic acid, 4-(aminosulfonyl)-', 'p-Carboxybenzenesulfonamide', 'Carzenid', 'Dirnate', 'p-Sulfamoylbenzoic acid', 'p-Sulfamylbenzoic acid', 'Benzoic acid p-sulfamide', 'Carzenide [INN]', 'p-Sulfonamidobenzoic acid', '4-Aminosulfonylbenzoic acid', 'Benzoic acid 4-sulfamide', 'BENZOIC ACID, p-SULFAMOYL-', 'NSC22976', 'NSC 22976', 'NSC-22976', '4-sulfamolybenzoic acid', 'CHEMBL414', '30Z5HQB5A4', 'DTXSID1045089', 'Carzenide (INN)', 'MFCD00007938', 'NSC683540', 'NCGC00013287-06', 'NCGC00013287-07', 'DTXCID9025089', '4-Sulfamoylbenzoesaeure', '4-Sulfamylbenzoic acid', 'Carzenidum', 'Carzenida', '4-Sulfamoyl-benzoic acid', 'Carzenidum [INN-Latin]', 'Carzenida [INN-Spanish]', 'CAS-138-41-0', '4-Sulfamidobenzoic acid', 'SR-01000000114', 'EINECS 205-327-4', 'BRN 1875393', 'UNII-30Z5HQB5A4', '4SO', '4-sulamoylbenzoic acid', 'CARZENIDE [MI]', 'Maybridge1_002385', '4-Carboxyphenylsulfonamide', '4-sulphamoyl-benzoic acid', 'Benzoic Acid deriv. 31', 'p-Aminosulfonylbenzoic acid', 'CARZENIDE [MART.]', '4-carboxy-benzenesulfonamide', 'Cambridge id 5121815', 'CARZENIDE [WHO-DD]', 'NCIStruc1_000566', 'NCIStruc2_000413', 'p-Aminosulfonyl-benzoic Acid', 'Oprea1_448551', '4-carboxybenzenesulfonamide 1', 'Para-Carboxybenzenesulfonamide', 'JMC52646 Compound 23', 'MLS000069605', 'DivK1c_001137', 'SCHEMBL312419', '4-Carboxybenzenesulfonamide (4-Sulfamoylbenzoic acid)', '4-Sulfamoylbenzoic acid, 97%', 'BDBM4703', 'JMC522226 Compound 22', 'JMC523116 Compound 22', 'P-SULFAMOYL-BENZOIC ACID', 'HMS548E09', 'UCAGLBKTLXCODC-UHFFFAOYSA-', '4-(Aminosulfonyl)benzoic acid #', 'CHEBI:177418', 'HMS2234G21', 'HMS3264O07', 'HMS3369M14', 'Pharmakon1600-01504505', 'HY-B0989', 'NCI22976', 'Tox21_110021', 'CCG-38010', 'NCGC00013287', 'NSC758886', 's4556', 'AKOS000144547', 'aromatic/heteroaromatic sulfonamide 23', 'Carzenide(4-Aminosulfonylbenzoic acid)', 'Tox21_110021_1', 'CS-4482', 'NSC-683540', 'NSC-758886', 'SB78174', 'CDS1_000097', 'NCGC00013287-02', 'NCGC00013287-03', 'NCGC00013287-04', 'NCGC00013287-05', 'NCGC00021607-03', 'NCGC00021607-04', 'AS-14571', 'NCI60_001869', 'SMR000059013', 'SBI-0054135.P002', 'AM20060310', 'EU-0033692', 'NS00024481', 'EN300-16248', 'D09322', 'AB00384334_11', 'SR-01000000114-2', 'SR-01000000114-3', 'SR-01000000114-4', 'W-108229', 'BRD-K09295674-001-08-0', 'Q27255987', 'Z53021532', 'F0347-1766', 'InChI=1/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)', '4-Sulfamoylbenzoic acid', 'Carzenide', '138-41-0']	201.009579	-0.1305199999999998	negative	mcedrug	pluskal_fda_drugs_5005_O6_id
LLJFMFZYVVLQKT-UHFFFAOYSA-N	LLJFMFZYVVLQKT	COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O	COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O	Gliquidone	['Gliquidone', '33342-05-1', 'Glurenorm', 'Beglynor', 'Gliquidonum', 'ARDF 26', 'Gliquidone (INN)', 'ARDF-26', '1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea', 'MFCD00631870', 'C7C2QDD75P', 'N-(Cyclohexylcarbamoyl)-4-(2-(7-methoxy-4,4-dimethyl-1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)benzenesulfonamide', 'DTXSID4023096', 'NCGC00016819-01', 'Gliquidona', 'GLIQUIDONE [INN]', 'CAS-33342-05-1', 'Gliquidonum [INN-Latin]', '1-cyclohexyl-3-({4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzene}sulfonyl)urea', 'Gliquidona [INN-Spanish]', 'DTXCID403096', 'ARDF 26 SE', 'AR-DF 26', 'Glurenorm (TN)', 'SMR000685793', 'Gliquidone [INN:BAN]', 'EINECS 251-463-2', 'UNII-C7C2QDD75P', 'BRN 1559726', 'Gliquidon', 'Gliquidone,(S)', 'Benzenesulfonamide, N-[(cyclohexylamino)carbonyl]-4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]-; AR-DF 26; ARDF 26SE; Beglynor; Gliquidone; Glurenorm', 'Gliquidone, 98%', '3-Cyclohexyl-1-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-isoquinolin-2-yl)ethyl]phenyl]sulfonyl-urea', 'GLIQUIDONE [MI]', 'Prestwick0_000991', 'Prestwick1_000991', 'Prestwick2_000991', 'Prestwick3_000991', 'GLIQUIDONE [MART.]', 'GLIQUIDONE [WHO-DD]', 'Oprea1_069443', 'SCHEMBL37769', 'BSPBio_001081', '1-Cyclohexyl-3-((p-(2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolyl)ethyl)phenyl)sulfonyl)urea', '1-Cyclohexyl-3-(p-beta-(4,4-dimethyl-2-methoxy-1,3-(2H,4H)-isoquinolinedione-2-yl)phenethyl)sulfonylurea', 'Benzenesulfonamide, N-((cyclohexylamino)carbonyl)-4-(2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl)-', 'MLS000881123', 'MLS000881174', 'MLS002154087', 'SPBio_002972', 'BPBio1_001191', 'CHEMBL383634', 'SCHEMBL26496471', 'CHEBI:93416', 'LLJFMFZYVVLQKT-UHFFFAOYSA-N', 'HMS1571G03', 'HMS2098G03', 'HMS2964J06', 'HMS3652O05', 'HMS3715G03', 'BCP11927', 'HY-B1114', '-2(1H)-yl)ethyl)benzenesulfonamide', 'Tox21_110629', 'BDBM50248247', 'AKOS001037880', 'Tox21_110629_1', 'CCG-220991', 'CS-4646', 'DB01251', 'KS-5239', 'NCGC00016819-02', 'NCGC00016819-03', 'NCGC00016819-05', 'NCGC00016819-06', 'NCGC00179315-01', 'AC-23356', 'N-[(cyclohexylamino)carbonyl]-4-{2-[4,4-dimethyl-7-(methyloxy)-1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl]ethyl}benzenesulfonamide', 'N-(cyclohexylcarbamoyl)-4-(2-(7-methoxy-', 'AB00513989', 'G0332', 'NS00007815', 'S3151', 'SW197285-3', 'D02430', 'EN300-708770', 'T72318', '4,4-dimethyl-1,3-dioxo-3,4-dihydroisoquinolin', 'AB00513989_07', 'A821736', 'SR-01000833866', 'J-019153', 'Q5569924', 'SR-01000833866-2', 'BRD-K80396088-001-03-9', 'Z56785257', '1-CYCLOHEXYL-3-(((P-(2-(3,4-DIHYDRO-7-METHOXY-4,4-DIMETHYL-1,3-DIOXO-2(1H)-ISOQUINOLYL)ETHYL)PHENYL)SULFONYL)UREA', '1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-2-isoquinolinyl)ethyl]phenyl]sulfonylurea', '1-Cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-2-isoquinolyl)ethyl]phenyl]sulfonyl-urea;Gliquidone', '1-cyclohexyl-3-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonyl}urea', '3-cyclohexyl-1-({4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzene}sulfonyl)urea', 'N-[(cyclohexylamino)carbonyl]-4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2(1h)-yl)ethyl]benzenesulfonamide', 'N-cyclohexylcarbamoyl-4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4- tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonamide', 'Gliquidone', 'Gliquidone', '33342-05-1']	527.209007	2.783950000000001	both	mcedrug	pluskal_fda_drugs_5005_O6_id
AHJRHEGDXFFMBM-UHFFFAOYSA-N	AHJRHEGDXFFMBM	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	Palbociclib	['Palbociclib', '571190-30-2', 'PD-0332991', 'Ibrance', 'PD0332991', 'PD 0332991', 'UNII-G9ZF61LE7G', '6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one', 'Palbociclib free base', 'G9ZF61LE7G', 'CHEBI:85993', 'PD 332991', '571190-30-2 (free base)', 'MFCD11840850', '6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one', 'Palbociclib(PD0332991)', 'LQQ', 'Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-', '2euf', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO(PYRIDO(2,3-D)PYRIMIDIN-7(8H)-ONE', '6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-((5-(PIPERAZIN-1-YL)PYRIDIN-2-YL)AMINO)-8H-PYRIDO(2,3-D)PYRIMIDIN-7-ONE', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one', 'Palbociclib [USAN]', 'PD-332991', '571190-30-2 pound not827022-32-2', 'Palbociclib [USAN:INN]', 'palbociclibum', '[d8]-Palbociclib', 'Ibrance (TN)', 'Palbociclib- Bio-X', 'Kinome_3823', 'Kinome_3824', 'PALBOCICLIB [MI]', '6-acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8h-pyrido[2,3-d]pyrimidin-7-one hydrochloride', 'PALBOCICLIB [INN]', 'PALBOCICLIB [JAN]', 'Palbociclib (JAN/USAN)', 'PALBOCICLIB [WHO-DD]', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one', 'SCHEMBL462630', 'BDBM6309', 'CHEMBL189963', 'GTPL7380', 'PD 0332991 (Palbociclib)', 'DTXSID40972590', 'EX-A408', 'L01XE33', 'PALBOCICLIB [ORANGE BOOK]', '2euf; PD 0332991', 'AHJRHEGDXFFMBM-UHFFFAOYSA-N', 'OTAVA-BB 1115529', 'BCPP000125', 'HMS3265M09', 'HMS3265M10', 'HMS3265N09', 'HMS3265N10', 'HMS3744G13', 'AMY14886', 'BCP09274', 'BCP18381', 'NSC758247', 'NSC772256', 'NSC800815', 'PD 991', 's4482', 'AKOS022205241', 'BCP9001058', 'DB09073', 'NSC-758247', 'NSC-772256', 'NSC-800815', 'SB40426', 'Pyrido-[2,3-d]-pyrimidin-7-one 43', 'NCGC00263129-01', 'NCGC00263129-08', 'NCGC00263129-21', 'NCGC00263129-22', '6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'AC-25485', 'AS-17016', 'BP166224', 'HY-50767', 'SY026143', 'A8153', 'FT-0697059', 'NS00069617', 'D10372', 'EN300-18531248', 'PD 0332991,PD0332991', 'BRD-K51313569-001-01-1', 'Q15269707', 'Z2216894329', '6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one', '6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[6,5-d]pyrimidin-7-one', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one', '6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)-pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one', '8-cyclopentyl-6-acetyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one', 'Palbociclib (isethionate)', '827022-33-3', 'Palbociclib', 'Palbociclib (isethionate)', '827022-33-3']	447.238273	2.18604	positive	mcedrug	pluskal_fda_drugs_5005_O6_id
MEFKEPWMEQBLKI-AIRLBKTGSA-O	MEFKEPWMEQBLKI	C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	S-adenosyl-L-methionine	"['S-adenosyl-L-methionine', 'S-adenosylmethionine', 'Ademetionine', '485-80-3', 'AdoMet', 'SAMe', 'Donamet', 'S-adenosyl methionine', 'adenosylmethionine', 'CHEBI:15414', 'CHEMBL224120', 'Methionine, S-adenosyl-', ""S-(5'-Adenosyl)-L-methionine"", '(R)-S-adenosyl-L-methionine', '(S)-S-adenosyl-L-methionine', ""S-(5'-deoxyadenosin-5'-yl)-L-methionine"", 'S-adenosyl-methionine', '(R,S)-AdoMet', '(S,S)-AdoMet', '[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium', '2-S-adenosyl-L-methionine', 'SAM', 'NCGC00167546-02', 'ademethionine', 'AdoMe', ""Adenosine, 5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-"", ""Adenosine, 5'-((L-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, hydroxide, inner salt"", 'bmse000059', 'SCHEMBL25177', 'SCHEMBL59293', '(+)-[6]-Gingerol; (S)-(+)-[6]Gingerol; (S)-[6]Gingerol', 'SCHEMBL599664', 'S-(5-Adenosyl)-L-methionine', 'GTPL4786', 'CHEBI:33440', 'CHEBI:33442', 'DTXSID20110014', 'MEFKEPWMEQBLKI-AIRLBKTGSA-O', 'BDBM50513996', 'AKOS025310126', 'AM84912', 'NCGC00167546-01', 'NS00069863', 'S-Adenosylmethionine (protonated carboxy group)', 'Q27115647', 'Q27115649', 'Q56071634', ""5'-Deoxyadenosine-5'-L-methionine disulfate ditosylate"", ""5'-Deoxyadenosine-5'-L-methionine disulphate ditosylate"", ""(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine"", ""[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", ""5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-adenosine"", ""(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt"", ""(R)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", ""(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", '[(3R)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium', '[(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium', '[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium', '5 inverted exclamation marka-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5 inverted exclamation marka-deoxyadenosine', '5invertedexclamationmarka-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5invertedexclamationmarka-deoxyadenosine', 'S-Adenosyl-L-methionine (disulfate tosylate)', '((S)-3-Amino-3-carboxypropyl)(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl)sulfonium hydrogen sulfate 4-methylbenzenesulfonate sulfate', 'MFCD01674068', 'CS-W018556', 'HY-W017770', 'DS-15934', 'S-Adenosyl-L-methionine disulfate tosylate USP grade', ""Adenosine,5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-, sulfate(salt), 4-methylbenzenesulfonate (salt) sulfate (salt) (1:1:1:1)"", '97540-22-2', 'S-adenosyl-L-methionine', 'S-Adenosyl-L-methionine (disulfate tosylate)', '97540-22-2']"	399.144515	-2.731229999999996	positive	mcedrug	pluskal_fda_drugs_5005_O6_id
GVPIXRLYKVFFMK-UHFFFAOYSA-N	GVPIXRLYKVFFMK	CN1CCC2=C(C1)c1ccccc1Cc1ccccc21	CN1CCC2=C(C1)c1ccccc1Cc1ccccc21	Setiptiline	['Setiptiline', '57262-94-9', 'Org-8282', 'Setiptiline [INN]', 'ORG 8282', 'MO 8282', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', 'Setiptiline (INN)', '4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene', '7L38105Z6E', 'Setiptilinum [Latin]', 'Setiptilina [Spanish]', 'Setiptilina', 'Setiptilinum', '2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine', '1H-Dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine, 2,3,4,9-tetrahydro-2-methyl-', 'EINECS 260-653-4', 'BRN 1650422', 'UNII-7L38105Z6E', '1H-Dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-', 'Tecipul [as maleate]', 'SETIPTILINE [MI]', 'SETIPTILINE [MART.]', 'SETIPTILINE [WHO-DD]', 'SCHEMBL211362', 'CHEMBL2104895', 'DTXSID50205886', 'CHEBI:135076', 'GVPIXRLYKVFFMK-UHFFFAOYSA-N', 'AKOS030526164', 'CS-1181', 'DB09304', 'NCGC00378937-01', 'NCGC00378937-02', 'HY-32329', 'MS-23683', 'FT-0674569', 'NS00053323', 'D08511', 'F84903', 'A923887', 'L003337', 'Q6590424', '1,2,3,4-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', '2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine', '4-methyl-4-azatetracyclo[13.4.0.0^{2,7.0^{8,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene', 'Setiptiline', 'Setiptiline', '57262-94-9']	261.15175	3.618260000000003	positive	mcedrug	pluskal_fda_drugs_5005_O6_id
CZGUSIXMZVURDU-JZXHSEFVSA-N	CZGUSIXMZVURDU	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ANGIOTENSIN II	['ANGIOTENSIN II', '4474-91-3', 'Angiotensin II human', 'Hypertensin', 'Human angiotensin II', 'Ang II', 'Angiotensin II (human)', '5-L-Isoleucineangiotensin II', 'Angiotensin II, human', '5-Isoleucine-angiotensin II', 'Angiotensin II (mouse)', 'Giapreza', 'Asp-Arg-Val-Tyr-Ile-His-Pro-Phe', '1-8-Angiotensin I', 'Ile(5)-angiotensin II', 'Isoleucine5-angiotensin II', 'DRVYIHPF', 'CHEBI:2719', 'Delivert', 'ANG-(1-8)Octapeptide', 'isoleucine(5)-angiotensin II', 'UNII-M089EFU921', 'Ile5-angiotensin II', 'Angiotensin II, 5-L-isoleucine-', '1-L-Aspasaginyl-5-L-valyl angiotensin octapeptide', 'Angiotensin II (human type)', 'CHEMBL408403', 'LJPC-501', 'Angiotensinum II', 'L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine', 'L-Phenylalanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-', 'N-(1-(N-(N-(N-(N-(N(2)-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine', 'Hypertensin II', '(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-17-amino-5-((S)-sec-butyl)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-((diaminomethylene)amino)propyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid', 'Alanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-3-phenyl-, L-', 'Angiotensinum II (INN-Latin)', 'Angiotensina II (INN-Spanish)', 'Angiotensin II, ile(5)-', 'Angiotensin ii [INN:JAN]', 'angiotensine II', 'Angiotensin 2', 'Angiotensin-(1-8) Octapeptide', 'Delivert (TN)', 'C50H71N13O12', 'Angiotensin II heavy', 'Angiotensin II (9CI)', 'Angiotensin II (USAN)', 'ANGIOTENSINII,HUMAN', 'SCHEMBL1189', 'Angiotensin II (acetate);Ang II (acetate);DRVYIHPF (acetate)', 'GTPL2504', 'SCHEMBL9013957', 'DTXSID4036778', 'SCHEMBL20502357', 'CHEBI:48432', 'C01CX09', 'DTXSID30196288', 'CHEBI:131170', 'ty-10721', 'M089EFU921', 'Angiotensin II (human type) (JAN)', 'BDBM50228195', 'BDBM50236697', 'HB3488', 'AKOS016010178', 'DB11842', 'NCGC00167130-01', 'HY-13948', 'NS00074073', 'Asp1-Arg2-Val3-Tyr4-Ile5-His6-Pro7-Phe8', 'C02135', 'C75211', 'D02014', 'DRVY-I*-HPF [I*= I(13C6,15N)]', 'A872469', 'EN300-19742056', 'Q412999', '32044-01-2, 4474-91-3 (salt)', 'ANG-(1-8)Octapeptide, Hypertensin, 4474-91-3, Giapreza', 'Conalbumin (328-332), 1226776-54-0, RVPSL peptide', 'ProteoMass(TM) Angiotensin II MALDI-MS Standard, vial of 10 nmol', '(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-4-yl)methyl)-17-amino-5-((S)-sec-butyl)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid', '(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid', '(3S)-3-AMINO-3-{[(1S)-4-CARBAMIMIDAMIDO-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PYRROLIDIN-1-YL]-3-(1H-IMIDAZOL-4-YL)-1-OXOPROPAN-2-YL]CARBAMOYL}-2-METHYLBUTYL]CARBAMOYL}-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}-2-METHYLPROPYL]CARBAMOYL}BUTYL]CARBAMOYL}PROPANOIC ACID', 'L-phenylalanine, L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-', 'ANGIOTENSIN II', 'Angiotensin II human', '4474-91-3']	1045.534515	-1.9412400000000165	negative	mcedrug	pluskal_fda_drugs_5005_O6_id
IAKHMKGGTNLKSZ-INIZCTEOSA-N	IAKHMKGGTNLKSZ	COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2	COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2	colchicine	['colchicine', '64-86-8', 'Colchisol', 'Colchineos', 'Colcin', 'Colchicinum', 'Colchicin', 'Colchicina', 'Condylon', 'Colsaloid', 'Colcrys', '7alphaH-Colchicine', 'Goutnil', 'Kolkicin', '(S)-colchicine', '(-)-colchicine', 'Colchysat', 'Mitigare', 'spindle poison', '7-alpha-H-Colchicine', 'NSC 757', 'CCRIS 691', 'Colchcine', 'NSC757', 'N-Acetyl trimethylcolchicinic acid methylether', 'HSDB 3044', 'NSC-757', 'UNII-SML2Y3J35T', '(S)-colchicina', '(S)-colchicin', 'EINECS 200-598-5', 'SML2Y3J35T', 'GLOPERBA', 'LODOCO', '(S)-N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide', 'N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide', 'DTXSID5024845', 'CHEBI:27882', 'AI3-31149', 'Colchicine [USP:JAN]', 'N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide', 'MFCD00078484', '(S)-Colchicine >95%', 'CHEMBL107', 'DTXCID204845', 'XD25', 'EC 200-598-5', 'MITIGARE COMPONENT COLCHICINE', 'PROBEN-C COMPONENT COLCHICINE', 'Benzo(a)heptalen-9(5H)-one, 7-acetamido-6,7-dihydro-1,2,3,10-tetramethoxy-', 'Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-', 'COLBENEMID COMPONENT COLCHICINE', 'Colchicine [JAN]', 'COLCHICINE COMPONENT OF MITIGARE', 'Colchicin [German]', 'COLCHICINE COMPONENT OF PROBEN-C', 'NCGC00025125-07', 'COLCHICINE COMPONENT OF COLBENEMID', 'Colchicina [Italian]', 'Colchicine (USP:JAN)', 'COLCHICINE (MART.)', 'COLCHICINE [MART.]', 'COLCHICINE (USP-RS)', 'COLCHICINE [USP-RS]', 'COLCHICINE (EP IMPURITY)', 'COLCHICINE [EP IMPURITY]', 'COLCHICINE (EP MONOGRAPH)', 'COLCHICINE [EP MONOGRAPH]', 'COLCHICINE (USP MONOGRAPH)', 'COLCHICINE [USP MONOGRAPH]', 'Colstat', 'N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide', 'Colchicine; Thiocolchicoside Impurity A', 'Acetamide, N-((7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-', 'Acetamide, N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]-', 'Colchicine (TN)', 'N-[(7s)-1,2,3,10-Tetramethoxy-9-Oxo-6,7-Dihydro-5h-Benzo[d]heptalen-7-Yl]ethanamide', '(S)-N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)ACETAMIDE', '30512-31-3', 'ACETAMIDE, N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)-,(S)-', 'LOC', 'SMR000058323', '7alpha-H-Colchicine', 'BENZO(A)HEPTALENE, ACETAMIDE DERIV.', '7.alpha.H-Colchicine', 'SR-01000075794', 'SR-01000597576', 'Colchicine conformational isomer', '4lzr', 'Acetamide,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(.alpha.)heptalen-7-yl)-', 'Acetamide,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[.alpha.]heptalen-7-yl)-', 'MPC-004', 'N-((7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo(a)heptalen-7-yl)acetamide', 'N-((7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)- acetamide', 'CAS-64-86-8', 'Prestwick_695', 'COLCHICENOS', 'COLCIGEL', 'COLCHICINUM 4x', 'Spectrum_000842', 'Tocris-1364', '4o2b', 'COLCHICINE [MI]', 'Prestwick0_000363', 'Prestwick1_000363', 'Prestwick2_000363', 'Prestwick3_000363', 'Spectrum2_000075', 'Spectrum3_000362', 'Spectrum4_000298', 'Spectrum5_000787', 'COLCHCINE [VANDF]', 'COLCHICINE [HSDB]', 'COLCHICINUM [HPUS]', 'Colchicine (JP17/USP)', 'UPCMLD-DP065', 'C 9754', 'SCHEMBL8469', 'Colchicine Tablets 0.5 mg', '7JX9WZ3SJ5', 'COLCHICINE [WHO-DD]', 'COLCHICINE [WHO-IP]', 'N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]acetamide', 'Lopac0_000310', 'BSPBio_000485', 'BSPBio_002083', 'KBioGR_000856', 'KBioSS_001322', 'Colchicine (contains 5% Ethyl Acetate at maximum)', 'MLS001055448', 'MLS001304089', 'MLS002153786', 'DivK1c_000753', 'SPECTRUM1500205', 'SPBio_000289', 'SPBio_002406', 'COLCHICEINE METHYL ETHER', 'BPBio1_000535', 'GTPL2367', 'MEGxp0_001879', 'COLCHICINE [ORANGE BOOK]', 'UPCMLD-DP065:001', 'ACon1_000353', 'HMS502F15', 'KBio1_000753', 'KBio2_001322', 'KBio2_003890', 'KBio2_006458', 'KBio3_001303', 'NINDS_000753', 'HMS1569I07', 'HMS1920A08', 'HMS2091G16', 'HMS2096I07', 'HMS2231C05', 'HMS3260N22', 'HMS3713I07', 'Pharmakon1600-01500205', 'COLCHICINUM [WHO-IP LATIN]', 'Colchicine, >=96.0% (HPLC)', 'Tox21_110947', 'Tox21_201547', 'Tox21_300582', 'Tox21_500310', 'BDBM50014846', 'CCG-39910', 'NSC756702', 'NSC813203', 's2284', 'AKOS001582887', 'Colchicine, >=95% (HPLC), powder', 'Tox21_110947_1', 'CS-1141', 'DB08117', 'LP00310', 'NSC-756702', 'NSC-813203', 'SDCCGMLS-0066633.P001', 'SDCCGSBI-0050298.P006', 'IDI1_000753', 'N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[.alpha.]heptalen-7-yl)-acetamide', 'NCGC00025125-01', 'NCGC00025125-02', 'NCGC00025125-03', 'NCGC00025125-04', 'NCGC00025125-05', 'NCGC00025125-06', 'NCGC00025125-08', 'NCGC00025125-09', 'NCGC00025125-10', 'NCGC00025125-11', 'NCGC00025125-12', 'NCGC00025125-13', 'NCGC00025125-14', 'NCGC00025125-15', 'NCGC00025125-18', 'NCGC00025125-20', 'NCGC00025125-33', 'NCGC00169157-01', 'NCGC00169157-02', 'NCGC00169157-03', 'NCGC00254359-01', 'NCGC00259096-01', 'NCGC00260995-01', 'AS-13686', 'COL-PROBENECID COMPONENT COLCHICINE', 'HY-16569', 'NCI60_041659', 'SBI-0050298.P004', 'COLCHICINE IMPURITY B [EP IMPURITY]', 'COLCHICINE COMPONENT OF COL-PROBENECID', 'EU-0100310', 'FT-0603187', 'MLS001055448-02', 'NS00002718', '(-)-N-', 'C-7100', 'C07592', 'D00570', 'M01514', 'binds to tubulin; inhibits microtubular assembly', 'SR-01000075794-1', 'SR-01000075794-3', 'SR-01000075794-6', 'SR-01000075794-7', 'SR-01000597576-1', 'SR-01000597576-3', 'BRD-K00259736-001-06-5', 'BRD-K00259736-001-10-7', 'N-ACETYLTRIMETHYLCOLCHICINIC ACID METHYL ETHER', 'WLN: L B677 MV&T&J CO1 DO1 EO1 JMV1 NO1', 'N-ACETYL TRIMETHYLCOLCHICINIC ACID, METHYL ETHER', 'Benzo[a]heptalen-9(5H)-one,7-dihydro-1,2,3,10-tetramethoxy-', 'Colchicine, (European Pharmacopoeia (EP) Reference Standard)', 'Colchicine, United States Pharmacopeia (USP) Reference Standard', 'Colchicine, BioReagent, plant cell culture tested, >=95% (HPLC)', 'N-((7S)-5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo', '7-Acetamido-6,7-dihydro-1,2,3,10-tetramethoxy-benzo(a)heptalen-9(5H)-one', 'Colchicine, Pharmaceutical Secondary Standard; Certified Reference Material', '7-ACETAMIDO-6,7-DIHYDRO-1,2,3,10-TETRAMETHOXYBENZO(A)HEPTALEN-9(5H)-ONE', 'Colchicine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'N-((7S)-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo(a)heptalen-7-yl))acetamide', 'N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)-ACETAMIDE', 'N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide', '(1e)-N-[(7s)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl] ethanimidic acid', 'ACETAMIDE, N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)', 'N-((7S)-5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZ(A)HEPTALEN-7-YL)-ACETAMIDE', 'N-(5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(ALPHA)HEPTALEN-7-YL)-ACETAMIDE', 'N-[(7S,12aP)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide', 'colchicine', 'Colchicine', '64-86-8']	399.168188	1.4324100000000004	positive	mcedrug	pluskal_fda_drugs_5005_O7_id
KTEIFNKAUNYNJU-GFCCVEGCSA-N	KTEIFNKAUNYNJU	CC(Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	C[C@@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl	Crizotinib	['Crizotinib', '877399-52-5', 'PF-02341066', '(R)-crizotinib', 'PF-2341066', 'Xalkori', 'PF 2341066', '(R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', 'Crizotinib (PF-02341066)', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine', 'crizotinibum', 'PF 02341066', 'Crizotinib (PF-2341066)', 'UNII-53AH36668S', 'CHEBI:64310', 'PF2341066', '53AH36668S', 'NSC-756645', 'CHEMBL601719', 'DTXSID701009329', '877399-52-5 (free base)', 'NSC 756645', '3-[(1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-[1-(4-PIPERIDINYL)-1H-PYRAZOL-4-YL]PYRIDIN-2-AMINE', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine', 'CRIZOTINIB (MART.)', 'CRIZOTINIB [MART.]', '2-Pyridinamine, 3-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(4-piperidinyl)-1H-pyrazol-4-yl)-', '3-[(1r)-1-(2,6-Dichloro-3-Fluorophenyl)ethoxy]-5-(1-Piperidin-4-Yl-1h-Pyrazol-4-Yl)pyridin-2-Amine', '2-PYRIDINAMINE, 3-[(1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-[1-(4-PIPERIDINYL)-1H-PYRAZOL-4-YL]-', 'Xalkori (TN)', 'Crizotinib [USAN]', 'Crizotinib [USAN:INN]', '3-((1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)-5-(1-(PIPERIDIN-4-YL)-1H-PYRAZOL-4-YL)PYRIDIN-2-AMINE', 'VGH', 'Crizotinib- Bio-X', 'CRIZOTINIB [MI]', 'CRIZOTINIB [INN]', 'CRIZOTINIB [JAN]', 'CRIZOTINIB [VANDF]', 'CRIZOTINIB [WHO-DD]', 'SCHEMBL93829', 'PF-2341066,Crizotinib', 'Crizotinib (JAN/USAN/INN)', 'GTPL4903', 'CRIZOTINIB [ORANGE BOOK]', 'Crizotinib, >=98% (HPLC)', 'EX-A096', 'L01XE16', 'KTEIFNKAUNYNJU-GFCCVEGCSA-N', 'BCPP000116', 'DTXCID601436157', 'AMY10313', 'PF 2341066;(R)-3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', 'BDBM50306682', 'MFCD12407409', 'NSC749005', 'NSC749769', 'NSC800080', 'AKOS015901233', 'AKOS015995207', 'CCG-264803', 'DB08865', 'GS-6178', 'NSC-749005', 'NSC-749769', 'NSC-800080', 'NCGC00250400-01', 'NCGC00250400-02', 'NCGC00250400-09', 'NCGC00250400-12', 'BC164334', 'HY-50878', 'NS00072165', 'SW202555-3', 'MET Tyrosine Kinase Inhibitor PF-02341066', 'D09731', 'J-510370', 'Q5186964', 'BRD-K78431006-001-01-1', 'BRD-K78431006-001-03-7', '877399-52-5, 877399-53-6 (acetate)', 'Z2065417924', '3-(2,6-dichloro-3-fluorobenzyloxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine', '(R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-am ine', '(R)-3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', '3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine', '3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyra zol-4-yl]-2-pyridinamine', '3-[(R)-1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine', 'Crizotinib', 'Crizotinib', '877399-52-5']	449.118544	3.7599500000000026	positive	mcedrug	pluskal_fda_drugs_5005_O7_id
NWIUTZDMDHAVTP-UHFFFAOYSA-N	NWIUTZDMDHAVTP	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	betaxolol	['betaxolol', '63659-18-7', 'Betaxololum', 'Betoptic', 'Kerlone', 'Betaxololum [INN-Latin]', 'Betaxolol S', 'SL 75212', 'UNII-O0ZR1R6RZ2', 'O0ZR1R6RZ2', 'Betaxolol (INN)', '1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol', 'CHEBI:3082', 'DTXSID2022674', 'ALO-140102 FREE BASE', 'SL-7521210 FREE BASE', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol', '2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-', 'DTXCID102674', 'KERLEDEX', 'NCGC00015159-06', 'BETAXOLOL [INN]', 'Betaxololum (INN-Latin)', '1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', 'Betaxolol [INN:BAN]', 'SL-75212-10', 'Dextrobetaxolol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol', '1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol', 'Betaxolol (TN)', 'CAS-63659-18-7', '(R)-Betaxolol; (+)-Betaxolol', 'betaxololo', '1-(isopropylamino)-3-(p-(cyclopropylmethoxyethyl)phenoxy)-2-propanol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(propan-2-ylamino)propan-2-ol', '2-Propanol, 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-', 'Betaxolol (Betoptic)', 'BETAXOLOL [MI]', 'Prestwick0_000382', 'Prestwick1_000382', 'Prestwick2_000382', 'Prestwick3_000382', 'BETAXOLOL [VANDF]', 'CHEMBL423', 'BETAXOLOL [WHO-DD]', 'Lopac0_000193', 'SCHEMBL23530', 'BSPBio_000563', 'GTPL549', '108008-51-1', 'SPBio_002484', 'BPBio1_000621', 'C07AB05', 'S01ED02', 'HMS2089I07', 'HMS3655P17', 'HMS3884L05', 'HY-B0381', 'Tox21_110091', 'BDBM50405521', 's2091', '(R)-1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol', 'AKOS015841671', 'Tox21_110091_1', 'AC-1115', 'CCG-204288', 'DB00195', 'SDCCGSBI-0050181.P002', '1-[(4-{2-[(cyclopropylmethyl)oxy]ethyl}phenyl)oxy]-3-[(1-methylethyl)amino]propan-2-ol', 'MRF-0000336', 'NCGC00015159-04', 'NCGC00015159-05', 'NCGC00015159-08', 'NCGC00015159-09', 'NCGC00015159-11', 'NCGC00015159-13', 'NCGC00015159-14', 'NCGC00015159-23', 'NCGC00024863-03', 'NCGC00024863-04', 'AS-14125', 'Cobalt,[(1,2,5,6-h)-1,5-cyclooctadiene][(1,2,3,4,5-h)-1-(trifluoroacetyl)-2,4-cyclopentadien-1-yl]-', 'FT-0773524', 'NS00006058', 'SW196917-5', 'C06849', 'C75987', 'D07526', 'A834454', 'EN300-18552812', 'L000125', 'Q794162', 'Q-200713', 'BRD-A02759312-003-03-9', 'BRD-A02759312-003-11-2', '(+/-)-1-(Isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol', '(.+/-.)-1-[p-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)-2-propanol', '1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-propanol', '1-(4-[2-(Cyclopropylmethoxy)ethyl]phenoxy)-3-(isopropylamino)-2-propanol #', '1-[4-(2-(Cyclopropylmethyloxy)ethyl]-phenoxy]-3-[(1-methylethyl)amino]-2-propanol', '1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol;Betaxolol', '1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol', 'betaxolol', 'Betaxolol', '63659-18-7']	307.214744	1.8762799999999995	positive	mcedrug	pluskal_fda_drugs_5005_O7_id
JHVAMHSQVVQIOT-MFAJLEFUSA-N	JHVAMHSQVVQIOT	CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1	CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1	Anidulafungin	"['Anidulafungin', 'Eraxis', '166663-25-8', 'Ecalta', 'V-Echinocandin', 'LY303366', 'VER-002', 'LY-303366', 'Anidulafungina', 'Anidulafungine', 'Anidulafunginum', 'UNII-9HLM53094I', 'VER002', 'CHEBI:55346', '9HLM53094I', 'Anidulafungin (LY303366)', 'D70013', 'D-70013', 'N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide', 'ANIDULAFUNGIN (MART.)', 'ANIDULAFUNGIN [MART.]', ""(4R,5R)-4,5-DIHYDROXY-N(SUP 2)-((4''-(PENTYLOXY)-P-TERPHENYL-4-YL)CARBONYL)-L-ORNITHYL-L-THREONYL-TRANS-4-HYDROXY-L-PROLYL-(S)-4-HYDROXY-4-(P-HYDROXYPHENYL)-L-THREONYL-L-THREONYL-(3S,4S)-3-HYDROXY-4-METHYL-L-PROLINE CYCLIC (6->1)-PEPTIDE"", ""ECHINOCANDIN B, 1-((4R,5R)-4,5-DIHYDROXY-N(SUP 2)-((4''-(PENTYLOXY)(1,1':4',1''-TERPHENYL)-4-YL)CARBONYL)-L-ORNITHINE)-"", 'ANIDULAFUNGIN [USAN]', 'DTXSID50873201', 'Anidulafungin [USAN:INN:BAN]', ""1-((4R,5R)-4,5-Dihydroxy-N2-((4''-(pentyloxy)(1,1':4',1''-terphenyl)-4-yl)carbonyl)-L-ornithine)-echinocandin B"", ""Echinocandin B, 1-[(4R,5R)-4,5-dihydroxy-N2-[[4''-(pentyloxy)[1,1':4',1''-terphenyl]-4-yl]carbonyl]-L-ornithine]-"", ""N-((2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,12,15-tetrahydroxy-6,20-bis((1R)-1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo(2,1-c:2',1'-l)(1,4,7,10,13,16)hexaazacyclohenicosin-9-yl)-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide"", ""N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide"", 'ANIDULAFUNGIN [MI]', 'ANIDULAFUNGIN [INN]', 'SCHEMBL38292', 'ANIDULAFUNGIN [VANDF]', ""(4R,5R)-4,5-Dihydroxy-N(sup 2)-((4'-(pentyloxy)-p-terphenyl-4-yl)carbonyl)-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline cyclic (6-1)-peptide"", 'ANIDULAFUNGIN [WHO-DD]', 'CHEMBL264241', 'ANIDULAFUNGIN [EMA EPAR]', 'DTXCID90820698', 'J02AX06', 'ANIDULAFUNGIN [ORANGE BOOK]', 'BDBM50417554', 'MFCD00917070', 's4286', 'AKOS030526640', 'CCG-270647', 'CS-1824', 'DB00362', 'NCGC00386349-01', 'HY-13553', 'NS00007722', 'SW222238-1', 'EN300-19769052', 'J-010304', 'Q4764531', ""Echinocandin B, 1-((4R,5R)-4,5-dihydroxy-N2-((4''-(pentyloxy)(1,1':4',1''-terphenyl)-4-yl)carbonyl)-L-ornithine)"", ""N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,9,13]heptacosan-18-yl]-4'-[4-(pentyloxy)phenyl]-[1,1'-biphenyl]-4-carboxamide"", 'N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide', 'N-[[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-tetrahydroxy-bis[(1R)-1-hydroxyethyl]-methyl-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide', 'Anidulafungin', 'Anidulafungin', '166663-25-8']"	1139.506294	-2.72137999999999	both	mcedrug	pluskal_fda_drugs_5005_O7_id
WSSJONWNBBTCMG-UHFFFAOYSA-N	WSSJONWNBBTCMG	CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1	CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1	Homosalate	"['Homosalate', '118-56-9', 'Homomenthyl salicylate', 'Coppertone', '3,3,5-TRIMETHYLCYCLOHEXYL SALICYLATE', 'Heliopan', 'Heliophan', 'Eusolex', ""Filtersol ''A''"", '3,3,5-Trimethylcyclohexyl 2-hydroxybenzoate', 'm-Homomenthyl salicylate', 'Homosalatum', 'Homosalato', '(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate', 'Caswell No. 482B', 'Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester', '52253-93-7', 'CCRIS 4885', 'NSC 164918', 'Metahomomenthyl salicylate', 'Homosalatum [INN-Latin]', 'Homosalato [INN-Spanish]', 'Salicylic acid, m-homomenthyl ester', 'EINECS 204-260-8', '2-Hydroxybenzoic acid 3,3,5-trimethylcyclohexyl ester', 'UNII-V06SV4M95S', 'Salicylic Acid 3,3,5-Trimethylcyclohexyl Ester', 'EPA Pesticide Chemical Code 076603', 'NSC-164918', 'V06SV4M95S', 'MFCD00019377', 'Homosalate [USAN:USP:INN]', 'DTXSID1026241', 'EC 204-260-8', 'Salicylic acid, 3,3,5-trimethylcyclohexyl ester', 'NCGC00091888-01', 'Homosalatum (INN-Latin)', 'Homosalato (INN-Spanish)', 'HOMOSALATE (MART.)', 'HOMOSALATE [MART.]', 'HOMOSALATE (USP-RS)', 'HOMOSALATE [USP-RS]', 'Homosalate (USAN:USP:INN)', 'DTXCID606241', 'Salicylic acid, 3,3,5-trimethylcyclohexyl ester (8CI)', 'HOMOSALATE (USP IMPURITY)', 'HOMOSALATE [USP IMPURITY]', 'HOMOSALATE (USP MONOGRAPH)', 'HOMOSALATE [USP MONOGRAPH]', 'Filtrosol A', 'component of Coppertone', 'SR-05000001884', 'Homosalat', 'Kemester HMS', 'CAS-118-56-9', 'Homosalate; Salicylic acid 3,3,5-trimethylcyclohexyl ester; 3,3,5-Trimethylcyclohexyl salicylate', ""Filtersol''A''"", 'HOMOSALATE [MI]', 'Homosalate (USP/INN)', 'HOMOSALATE [INN]', 'Prestwick1_001090', 'Prestwick2_001090', 'Prestwick3_001090', 'HOMOSALATE [INCI]', 'HOMOSALATE [USAN]', 'HOMOSALATE [WHO-DD]', 'SCHEMBL16207', 'BSPBio_001140', 'SPECTRUM1505020', 'SPBio_003030', 'BPBio1_001254', 'Sun Protection Facial SPF 50', 'CHEMBL1377575', 'CHEBI:91642', '3,5-Trimethylcyclohexyl salicylate', 'HMS1571I22', 'HMS2093G22', 'HMS2098I22', 'HMS3715I22', 'Pharmakon1600-01505020', '>98.0%,mixture of cis and trans', 'component of Coppertone (Salt/Mix)', 'HY-B0928', 'Tox21_111174', 'Tox21_202109', 'Tox21_303082', 'NSC164918', 'NSC758908', 's4572', 'AKOS015904082', 'Tox21_111174_1', 'CCG-213330', 'DB11064', 'NSC-758908', 'NCGC00091888-02', 'NCGC00091888-03', 'NCGC00091888-04', 'NCGC00091888-05', 'NCGC00091888-06', 'NCGC00091888-09', 'NCGC00257063-01', 'NCGC00259658-01', 'AS-10409', 'SY051923', 'SBI-0206787.P001', 'AB00514041', 'FT-0614020', 'NS00009551', 'Salicylic acid,3,5-trimethylcyclohexyl ester', 'T2278', 'Benzoic acid, 3,3,5-trimethylcyclohexyl ester', 'D04450', 'E78223', '2,3,3,4,4,5,5,6-OCTACHLOROBIPHENYL', 'AB00514041_02', 'EN300-7381967', 'A921433', 'J-519754', 'Q2260189', 'SR-05000001884-1', 'SR-05000001884-2', 'BRD-A34751532-001-03-6', 'BRD-A34751532-001-04-4', '2-hydroxybenzoic acid (3,3,5-trimethylcyclohexyl) ester', 'Homosalate, United States Pharmacopeia (USP) Reference Standard', 'Homosalate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Homosalate', 'Homosalate', '118-56-9']"	262.156895	3.2466800000000022	missing	mcedrug	pluskal_fda_drugs_5005_O7_id
MXOAEAUPQDYUQM-UHFFFAOYSA-N	MXOAEAUPQDYUQM	OCC(O)COc1ccc(Cl)cc1	OCC(O)COc1ccc(Cl)cc1	chlorphenesin	['chlorphenesin', '104-29-0', '3-(4-Chlorophenoxy)-1,2-propanediol', '3-(4-chlorophenoxy)propane-1,2-diol', 'Chlorophenesin', 'Gecophen', 'Adermykon', 'Demykon', 'Mycil', 'Chlorphenesinum', 'p-Chlorophenyl glyceryl ether', 'Chlorphenesine', 'Clorfenesina', '2-Chlorphenesin', '1,2-Propanediol, 3-(4-chlorophenoxy)-', '3-(p-Chlorophenoxy)-1,2-propanediol', 'Clorfenesina [INN-Spanish]', 'Chlorphenesine [INN-French]', 'Chlorphenesinum [INN-Latin]', 'Glycerol alpha-p-chlorophenyl ether', 'p-Chlorophenyl-alpha-glyceryl ether', '3-(p-Chlorophenoxy)propane-1,2-diol', 'NSC 6401', 'UNII-I670DAL4SZ', 'EINECS 203-192-6', 'I670DAL4SZ', '1,2-PROPANEDIOL, 3-(p-CHLOROPHENOXY)-', 'BRN 2210845', 'CHEBI:3642', 'DTXSID0049028', 'AI3-24623', 'NSC-6401', 'DTXCID5028954', '4-06-00-00831 (Beilstein Handbook Reference)', 'MFCD00021990', 'Glycerol .alpha.-p-chlorophenyl ether', 'p-Chlorophenyl-.alpha.-glyceryl ether', 'NCGC00160584-01', 'Clorfenesina (INN-Spanish)', '1,2-Propanediol, 3-(4-chlorophenoxy)- (9CI)', 'Chlorphenesine (INN-French)', 'Chlorphenesinum (INN-Latin)', 'CHLORPHENESIN (MART.)', 'CHLORPHENESIN [MART.]', 'Gechophen', 'p-Chlorophenyl', 'Chlorphenesin [INN:BAN]', '3-(4-Chlorophenoxy)propane-1,2-diol;3-(4-Chlorophenoxy)propane-1,2-diol', 'alpha-Glyceryl ether', '(+/-)-Chlorphenesin', 'Wet Wipes AT8039', 'Maybridge1_000170', 'CHLORPHENESIN [MI]', 'WLN: Q1YQ1OR DG', 'CHLORPHENESIN [INN]', 'MixCom1_000324', '1, 3-(p-chlorophenoxy)-', 'CHLORPHENESIN [INCI]', 'Oprea1_755443', 'SCHEMBL93836', 'CHLORPHENESIN [VANDF]', '1, 3-(4-chlorophenoxy)-', 'CHLORPHENESIN [WHO-DD]', 'CHEMBL388751', 'NSC6401', 'HMS3604N15', '3-p-Chlorophenoxy-1,2-propanediol', 'HY-A0133', 'Tox21_113554', '4-AMINO-4-CHLOROBENZOPHENONE', 'AC-266', 's6442', '1-(p-chlorophenoxy)-2,3-propanediol', 'AKOS005203039', 'DB00856', 'HS-0080', '3-(p-chlorophenoxy)-propane-1,2 diol', 'BP-20218', 'CAS-104-29-0', 'SY058281', 'C3659', 'Chlorphenesin 100 microg/mL in Acetonitrile', 'CS-0017448', 'FT-0623711', 'NS00008320', 'C07928', 'D71194', 'EN300-122624', 'SR-01000944964', 'J-001139', 'Q5103226', 'SR-01000944964-1', 'Z995094004', '3-?(4-?Chlorophenoxy)?-?1,?2-?propanediol(Chlorphenesin)', 'chlorphenesin', 'Chlorphenesin', '104-29-0']	202.039672	0.6095900000000001	missing	mcedrug	pluskal_fda_drugs_5005_O7_id
JFIOVJDNOJYLKP-UHFFFAOYSA-N	JFIOVJDNOJYLKP	Oc1c(Sc2c(O)c(Cl)cc(Cl)c2)cc(Cl)cc1Cl	Oc1c(Sc2c(O)c(Cl)cc(Cl)c2)cc(Cl)cc1Cl	bithionol	"['bithionol', '97-18-7', 'Actamer', 'Bithin', ""2,2'-Thiobis(4,6-dichlorophenol)"", 'Lorothidol', 'Bithionol sulfide', 'Bithionolate', 'Bidiphen', 'Bisoxyphen', 'Bitionol', 'Lorothiodol', 'Bitin', 'Neopellis', 'Nobacter', 'Vancide BL', 'Usaf B-22', 'Bithional', '2-Hydroxy-3,5-dichlorophenyl sulfide', 'Bis(2-hydroxy-3,5-dichlorophenyl) sulfide', 'TKhsd', 'Bis(3,5-dichloro-2-hydroxyphenyl) sulfide', ""2,2'-sulfanediylbis(4,6-dichlorophenol)"", 'XEROSIN', 'XL 7', '2-Hydroxy-3,5-dichlorophenyl sulphide', ""2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide"", ""6,6'-thiobis(2,4-dichlorophenol)"", 'Prevenol', 'CP 3438', 'D 26', 'NCI-C60628', '2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol', 'NSC 47129', ""2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenylsulfide"", 'NSC-47129', ""Phenol, 2,2'-thiobis(4,6-dichloro-"", ""Phenol, 2,2'-thiobis[4,6-dichloro-"", 'AMT77LS62O', 'MLS000028403', 'CHEBI:3131', 'XL-7', '1394-04-3', 'DTXSID9021342', ""2,2'-Thiobis[4,6-dichlorophenol]"", 'MFCD00055727', 'NCGC00018163-06', 'Bithionolum', 'SMR000058374', '2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol', 'Caswell No. 852', 'Bitionol [INN-Spanish]', 'Bithionolum [INN-Latin]', 'DTXCID701342', ""Phenol,2'-thiobis[4,6-dichloro-"", 'WLN: QR BG DG FSR BQ CG EG', ""2,3',5,5'-tetrachlorodiphenyl sulfide"", 'CAS-97-18-7', 'CCRIS 2043', 'HSDB 6380', 'EINECS 202-565-0', 'UNII-AMT77LS62O', 'EPA Pesticide Chemical Code 064201', 'BRN 2003535', 'AI3-50518', 'Bithionol [INN:BAN:JAN:NF]', 'B1T', 'Bithin (TN)', ""2,2'-Thio-bis(4,6-dichlorophenol)"", 'Spectrum_000088', 'Bithionol (JAN/INN)', 'BITHIONOL [INN]', 'BITHIONOL [JAN]', 'BITHIONOL [MI]', 'BITHIONOL [HSDB]', 'Spectrum2_000113', 'Spectrum3_000319', 'Spectrum4_000257', 'Spectrum5_000922', 'BITHIONOL [MART.]', 'BITHIONOL [WHO-DD]', 'cid_2406', 'Oprea1_473080', 'REGID_for_CID_2406', 'SCHEMBL64385', 'BSPBio_001918', 'KBioGR_000694', 'KBioSS_000508', 'DivK1c_000639', 'SPBio_000126', 'CHEMBL290106', 'GTPL2338', 'Bithionol, >=98% (HPLC)', 'BDBM36880', 'HMS501P21', 'JFIOVJDNOJYLKP-UHFFFAOYSA-', 'KBio1_000639', 'KBio2_000508', 'KBio2_003076', 'KBio2_005644', 'KBio3_001418', 'NSC9872', 'JFIOVJDNOJYLKP-UHFFFAOYSA-N', 'NINDS_000639', 'KUC106451N', '2,6-Difluoropyridine-4-boronicacid', 'NSC-9872', 'NSC47129', 'Tox21_110832', 'Tox21_200384', 'Tox21_302919', 's4552', 'AKOS015856712', 'Tox21_110832_1', 'CCG-268103', 'CS-3874', 'DB04813', 'KSC-19-055', 'IDI1_000639', 'QTL1_000014', 'NCGC00018163-01', 'NCGC00018163-02', 'NCGC00018163-03', 'NCGC00018163-04', 'NCGC00018163-05', 'NCGC00018163-07', 'NCGC00018163-08', 'NCGC00018163-09', 'NCGC00018163-10', 'NCGC00021272-04', 'NCGC00021272-05', 'NCGC00021272-06', 'NCGC00256573-01', 'NCGC00257938-01', 'BS-18280', 'HY-17592', 'Inh 2 [PMID: 32284327]', 'SBI-0051298.P003', 'FT-0707601', 'NS00011716', 'T0865', 'Bithionol, VETRANAL(TM), analytical standard', 'C07967', 'C77336', 'D00802', 'EN300-18531364', 'Q-200730', 'Q4918862', 'BRD-K39120595-304-03-9', '2,4-dichloro-6-[(3,5-dichloro-2-hydroxy-phenyl)thio]phenol', '2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)sulfanyl]phenol', '2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)thio]phenol', '2-[3,5-bis(chloranyl)-2-oxidanyl-phenyl]sulfanyl-4,6-bis(chloranyl)phenol', 'InChI=1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H', 'bithionol', 'Bithionol', '97-18-7']"	353.884261	4.7217600000000015	negative	mcedrug	pluskal_fda_drugs_5005_O7_id
HESSNRGIEVBPRB-QDDPNBLJSA-N	HESSNRGIEVBPRB	CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O	Gemcitabine elaidate	"['Gemcitabine elaidate', '210829-30-4', 'CP-4126', 'CO-101', 'Gemcitabine (elaidate)', 'CO-1.01', '231C73W7LG', ""2'-Deoxy-2',2'-difluorocytidine 5'-(9E)-octadec-9-enoate"", '(E)-((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methyl octadec-9-enoate.', 'Gemcitabine elaidate [INN]', 'gemcitabine-elaidate', ""Gemcitabine 5'-elaidate"", 'CP-4126 (LVT DERIVATIVE OF GEMCITABINE)', 'SCHEMBL582034', 'SCHEMBL582036', 'UNII-231C73W7LG', 'CHEMBL3039516', 'DTXSID00175308', 'CHEBI:177710', 'Gemcitabine elaidate (USAN/INN)', 'Gemcitabine elaidate [USAN:INN]', 'HESSNRGIEVBPRB-QDDPNBLJSA-N', ""Gemcitabine 5'-elaidateCP-4126"", 'GEMCITABINE ELAIDATE [USAN]', 'EX-A8466', 'NSC765775', 'GEMCITABINE ELAIDATE [WHO-DD]', 'AKOS030526715', 'CP 4126', 'CS-3744', 'DB12564', 'NSC-765775', '[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate', 'AC-35279', 'HY-13538', 'MS-29772', 'NS00071055', 'D10222', 'F85108', 'J-520106', 'Q27253699', ""Cytidine, 2'-deoxy-2',2'-difluoro-, 5'-(9E)-9-octadecenoate"", ""5'-O-(TRANS-9''-OCTADECENOYL)-1-.BETA.-D-2'DEOXY-2',2'-DIFLUOROCYTIDINE"", '(E)-((2R,3R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methyl octadec-9-enoate', '[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-diluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate', '4-Amino-1-(2-deoxy-2,2-difluoro-5-O-((9E)-octadec-9-enoyl)-alpha-D-erythro- pentofuranosyl)pyrimidin-2(1H)-one', 'Gemcitabine elaidate', 'Gemcitabine elaidate', '210829-30-4']"	527.317078	5.819080000000006	both	mcedrug	pluskal_fda_drugs_5005_O7_id
FFINMCNLQNTKLU-UHFFFAOYSA-N	FFINMCNLQNTKLU	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I	IODIPAMIDE	"['IODIPAMIDE', 'Adipiodone', '606-17-7', 'Iodipamic acid', 'Cholografin', 'Bilignost', 'Bilignostum', 'Cholospect', 'Biligrafin', 'Transbilix', 'Adipiodona', 'Adipiodonum', 'Adipiodonum [INN-Latin]', 'Adipiodona [INN-Spanish]', ""3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIODOBENZOIC ACID)"", ""3,3'-(Adipoyldiimino)bis(2,4,6-triiodobenzoic acid)"", 'Adipiodone [INN]', '3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid', 'Adipiodon', 'TKQ858A3VW', 'DTXSID6023153', 'IODIPAMIDE MEGLUMINE', ""Benzoic acid, 3,3'-((1,6-dioxo-1,6-hexanediyl)diimino)bis(2,4,6-triiodo-"", 'NSC-757423', '3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID', 'NCGC00016523-03', 'CAS-606-17-7', ""Benzoic acid, 3,3'-[(1,6-dioxo-1,6-hexanediyl)diimino]bis[2,4,6-triiodo-"", 'Adipic acid di(3-carboxy-2,4,6-triiodoanilide)', 'DTXCID203153', '3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid', 'Iodipamide (USP)', 'Adipiodone (JAN/INN)', 'Iodipamide [USP:INN]', 'EINECS 210-105-5', 'UNII-TKQ858A3VW', 'biligrafine', 'BRN 2230896', ""N,N''-Adipoyl-bis(3-amino-2,4,6-triiodbenzoesaeure)"", 'HSDB 8066', '3,3-Adipoyldiiminobis(2,4,6-Triiodobenzoic Acid)', 'starbld0009605', 'Iodipamide (Adipiodone)', 'IODIPAMIDE [MI]', 'ADIPIODONE [JAN]', 'Prestwick0_000939', 'Prestwick1_000939', 'Prestwick2_000939', 'Prestwick3_000939', 'ADIPIODONE [MART.]', 'ADIPIODONE [WHO-DD]', 'IODIPAMIDE [USP-RS]', 'SCHEMBL37678', 'BSPBio_000878', '4-14-00-01122 (Beilstein Handbook Reference)', 'MLS001066414', ""3,3'-Adipoyldiiminobis(2,4,6-triiodobenzoic Acid)"", 'SPBio_003047', ""3,3'(Adipoyldiimino)bis(2,4,6-triiodobenzoic acid)"", 'BPBio1_000966', 'GTPL7400', ""Benzoic acid, 3,3'-(adipoyldiimino)bis(2,4,6-triiodo-"", 'CHEMBL1165268', 'CHEBI:31176', 'FFINMCNLQNTKLU-UHFFFAOYSA-N', 'HMS1570L20', 'HMS2097L20', 'HMS2232C09', 'HMS3370I13', 'HMS3714L20', 'IODIPAMIDE [USP MONOGRAPH]', 'HY-B1292', 'Tox21_113504', 'MFCD00058983', 'AKOS015964892', 'Tox21_113504_1', 'CCG-220939', 'DB04711', 'NSC 757423', 'NCGC00016523-01', 'NCGC00016523-02', 'NCGC00016523-04', 'NCGC00016523-05', 'MS-32005', 'SMR000471884', '1ST163178', 'AB00513970', 'CS-0013062', 'FT-0627253', 'I0299', 'NS00008576', 'D01774', 'EN300-23542612', 'Iodipamide, analytical standard, for drug analysis', 'SR-01000760542', 'Q4682934', 'SR-01000760542-2', 'BRD-K67261995-001-03-4', 'Iodipamide, United States Pharmacopeia (USP) Reference Standard', '3-[[6-[(3-carboxy-2,4,6-triiodophenyl)amino]-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid', 'IODIPAMIDE', 'Iodipamide', '606-17-7']"	1139.512024	5.977560000000002	both	mcedrug	pluskal_fda_drugs_5005_O8_id
KKGQTZUTZRNORY-UHFFFAOYSA-N	KKGQTZUTZRNORY	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	Fingolimod	['Fingolimod', '162359-55-9', '2-Amino-2-(4-octylphenethyl)propane-1,3-diol', '2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol', 'Fty-720', 'Fingolimod [INN]', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol', 'fingolimodum', 'UNII-3QN8BYN5QF', '3QN8BYN5QF', '1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-', 'CHEBI:63115', '1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-', 'Gilenya (TN)', '2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol', 'CHEMBL314854', 'DTXSID40167363', 'Fingolimod (INN)', 'FINGOLIMOD (MART.)', 'FINGOLIMOD [MART.]', 'FTY-720A', '2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol', '2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol', 'C19H33NO2', 'Fingolimod- Bio-X', 'FINGOLIMOD [MI]', 'FINGOLIMOD [VANDF]', 'SCHEMBL7445', 'FINGOLIMOD [WHO-DD]', 'GTPL2407', 'DTXCID0089854', 'FINGOLIMOD [ORANGE BOOK]', 'L04AA27', 'HMS3743O13', 'AMY22173', 'BCP05969', 'BDBM50158336', 'NSC755643', 's5950', 'AKOS015999594', 'DB05286', 'DB08868', 'NSC-755643', 'NCGC00188399-01', 'NCGC00188399-03', 'NCGC00188399-04', 'NCGC00188399-06', 'NCGC00188399-16', 'AC-25899', 'AS-68987', 'BF164460', 'HY-11063', 'NS00016757', '2-(4-octylphenethyl)-2-aminopropane-1,3-diol', 'D10001', 'D70458', '2-amino-2-(4-octylphenyl)ethylpropane-1,3-diol', 'EN300-18802383', 'Q425137', '2-amino-2-hydroxymethyl-4-(4-(octyl)phenyl)butanol', 'BRD-K88025533-003-01-7', '2-Amino-2-[2-(4-octyl-phenyl)-ethyl]-propane-1,3-diol', 'Fingolimod (hydrochloride)', '162359-56-0', 'Fingolimod', 'Fingolimod (hydrochloride)', '162359-56-0']	307.251129	3.0948800000000007	positive	mcedrug	pluskal_fda_drugs_5005_O8_id
VAPSMQAHNAZRKC-PQWRYPMOSA-N	VAPSMQAHNAZRKC	CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C(=O)O)CCC4(C)C3CCC12C	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	Epristeride	['Epristeride', '119169-78-7', 'Ono-9302', 'SK&F 105657', 'SK&F-105657', 'skf105657', 'CHEMBL138225', 'DTXSID9048643', '17beta-(tert-Butylcarbamoyl)androsta-3,5-diene-3-carboxylic acid', 'Androsta-3,5-diene-3-carboxylic acid, 17-(((1,1-dimethylethyl)amino)carbonyl)-, (17beta)-', '39517A04PS', 'ONO 9302', 'SKF 105657', 'Epristeride [USAN:INN:BAN]', 'CCRIS 8535', 'UNII-39517A04PS', 'ONO-9302;SKF105657', 'NCGC00182849-01', '17-tert-Butylcarbamoyl-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', 'Androsta-3,5-diene-3-carboxylic acid, 17-[[(1,1-dimethylethyl)amino]carbonyl]-, (17beta)-', 'EPRISTERIDE [MI]', '17-beta-N-t-Butylcarboxamide-androst-3,5-diene-3-carboxylic acid', 'EPRISTERIDE [INN]', 'EPRISTERIDE [JAN]', 'EPRISTERIDE [USAN]', '(17-beta)-17-(((1,1-Dimethylethyl)amino)carbonyl)androsta-3,5-diene-3-carboxylic acid', 'SCHEMBL61222', 'EPRISTERIDE [WHO-DD]', '(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', 'Epristeride (JAN/USAN/INN)', 'CHEMBL290823', 'DTXCID2028569', 'CHEBI:31552', 'VAPSMQAHNAZRKC-PQWRYPMOSA-N', '(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', 'Tox21_112993', 'BDBM50031890', 'BDBM50043604', 'AKOS030573838', 'CS-7978', 'MS-26777', 'HY-107385', 'CAS-119169-78-7', 'NS00125894', 'D01134', 'G12670', 'Q5383934', 'Z2037280246', '17beta-(N-t-Butylcarbamoyl)androsta-3,5-diene-3-carboxylic acid', '(10R,13S)-17-tert-Butylcarbamoyl-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', '(10R,13S,17S)-17-tert-Butylcarbamoyl-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', '(10R,14S)-17-tert-Butylcarbamoyl-10-methyl-13-(S)-methyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid', 'ANDROSTA-3,5-DIENE-3-CARBOXYLIC ACID, 17-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-, (17.BETA.)-', 'Epristeride', 'Epristeride', '119169-78-7']	399.277344	5.101000000000004	positive	mcedrug	pluskal_fda_drugs_5005_O8_id
OBWASQILIWPZMG-QZMOQZSNSA-N	OBWASQILIWPZMG	OCC1OC(c2cc(Cc3ccc(OC4CCOC4)cc3)c(Cl)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](c2cc(Cc3ccc(O[C@H]4CCOC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Empagliflozin	['Empagliflozin', '864070-44-0', 'JARDIANCE', 'BI 10773', 'BI10773', 'BI-10773', 'Empagliflozin (BI 10773)', 'UNII-HDC1R2M35U', 'HDC1R2M35U', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-(((S)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'CHEBI:82720', '1-chloro-4-(glucopyranos-1-yl)-2-(4-(tetrahydrofuran-3-yloxy)benzyl)benzene', '(2S,3R,4R,5S,6R)-2-[4-chloro-3-({4-[(3S)-oxolan-3-yloxy]phenyl}methyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '(1S)-1,5-anhydro-1-(4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl)-D-glucitol', 'GLYXAMBI COMPONENT EMPAGLIFLOZIN', 'EMPAGLIFLOZIN COMPONENT OF GLYXAMBI', 'EMPAGLIFLOZIN COMPONENT OF SYNJARDY', 'TRIJARDY XR COMPONENT EMPAGLIFLOZIN', 'EMPAGLIFLOZIN COMPONENT OF TRIJARDY XR', '(1S)-1,5-Anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-D-glucitol', '(2S,3R,4R,5S,6R)-2-[4-CHLORO-3-[[4-[(3S)-OXOLAN-3-YL]OXYPHENYL]METHYL]PHENYL]-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL', 'D-Glucitol, 1,5-anhydro-1-C-(4-chloro-3-((4-(((3S)-tetrahydro-3-furanyl)oxy)phenyl)methyl)phenyl)-, (1S)-', 'Empagliflozin  (BI-10773;BI 10773;BI10773)', '(1S)-1,5-ANHYDRO-1-C-(4-CHLORO-3-((4-(((3S)-OXAN-3-YL)OXY)PHENYL)METHYL)PHENYL)-D-GLUCITOL', '(1S)-1,5-anhydro-1-C-{4-chloro-3-((4-{((3S)-oxolan-3-yl)oxy}phenyl)methyl)phenyl}-D-glucitol', '(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', 'Empagliflozin [INN]', 'Empagliflozin [USAN:INN]', 'Empagliflozina', 'Empagliflozine', 'Empagliflozinum', 'C23H27ClO7', 'MFCD22566222', 'Jardiance (TN)', '(1S)-1,5-anhydro-1-(4-chloro-3-(4-((3S)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-D-glucitol', '(1S)-1,5-Anhydro-1-C-(4-chloro-3-((4-(((3S)-oxolan-3-yl)oxy)phenyl)methyl)phenyl)-D-glucitol', '7R3', 'EMPAGLIFLOZIN [MI]', 'BI-10773;Empagliflozin', 'EMPAGLIFLOZIN [JAN]', 'EMPAGLIFLOZIN [USAN]', 'Empagliflozin (BI10773)', 'EMPAGLIFLOZIN [VANDF]', 'SCHEMBL899986', 'EMPAGLIFLOZIN [WHO-DD]', 'GTPL4754', 'CHEMBL2107830', 'Empagliflozin (JAN/USAN/INN)', 'A10BK03', 'AMY1858', 'EX-A414', 'BDBM150162', 'DTXSID601026093', 'EMPAGLIFLOZIN [ORANGE BOOK]', 'HB4638', 's8022', 'US8980829, EMPAGLIFLOZIN', 'AKOS024464680', 'CCG-269242', 'CS-0940', 'DB09038', 'DS-9824', 'PB23119', 'AC-27643', 'HY-15409', 'SW219120-1', 'C22194', 'D10459', 'EN300-7422890', 'A852380', 'AU-004/43508285', 'Q5373824', 'Z2235802079', '1,5-anhydro-1-{4-chloro-3-[4-(tetrahydro-3-furanyloxy)benzyl]phenyl}hexitol', '(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-((S)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-6-(hydroxyMethyl)-tetrahydro-2H-pyran-3,4,5-triol', '(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-((S)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', 'D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-, (1S)-; (1S)-1,5-Anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-D-glucitol; BI 10773; Empagliflozin; Jardiance', 'Empagliflozin', 'Empagliflozin', '864070-44-0']	450.144531	0.9868599999999996	both	mcedrug	pluskal_fda_drugs_5005_O8_id
VXROHTDSRBRJLN-UHFFFAOYSA-O	VXROHTDSRBRJLN	COc1[n+](-c2ccccc2)ncc(N)c1	COc1[n+](-c2ccccc2)ncc(N)c1	amezinium	"['amezinium', '41658-78-0', '4-Amino-6-methoxy-1-phenylpyridazinium', 'Amezinium ion', 'Amezinium cation', 'Pyridazinium, 4-amino-6-methoxy-1-phenyl-', 'T4VA39MO9X', '4-amino-6-methoxy-1-phenylpyridazin-1-ium', '6-methoxy-1-phenylpyridazin-1-ium-4-amine', 'UNII-T4VA39MO9X', 'BRN 4141517', 'amezinium(1+)', '4-amino-6-methoxy-1-phenylpyridazinium methylsulfate', '4-amino-6-methoxy-1-phenyl-pyridazinium', 'starbld0002739', 'AMEZINIUM [WHO-DD]', '5-25-12-00411 (Beilstein Handbook Reference)', 'SCHEMBL148690', 'CHEMBL2110922', 'DTXSID60865551', 'CHEBI:145698', 'NCGC00510028-01', 'NS00009849', 'Q27289673', 'amezinium metilsulfate', '30578-37-1', 'Amezinium methylsulfate', 'Amezinium methyl sulfate', 'Supratonin', 'Regulton', 'Amezinium (methylsulfate)', 'Amezinii metilsulfas', 'Risumic', ""Metilsulfate d'amezinium"", 'Metilsulfato de amezinio', '4-amino-6-methoxy-1-phenylpyridazin-1-ium methyl sulfate', 'LU 1631', 'amezinium metilsulphate', '4-Amino-6-methoxy-1-phenylpyridazinium methyl sulfate', 'LU-1631', '03NR868ICX', 'Pyridazinium, 4-amino-6-methoxy-1-phenyl-, methyl sulfate', 'Amezinium metilsulfate;Lu-1631', 'Amezinium metilsulfate (JAN)', '6-methoxy-1-phenylpyridazin-1-ium-4-amine;methyl sulfate', 'AMEZINIUM METILSULFATE [JAN]', 'Ameziniummetilsulfat', 'Ameziniummetilsulfat [German]', 'Amezinio metilsulfato', 'Amezinio metilsulfato [Spanish]', 'Amezinii metilsulfas [INN-Latin]', 'Amezinium metilsulfate [INN:JAN]', 'EINECS 250-248-0', ""Metilsulfate d'amezinium [INN-French]"", 'Metilsulfato de amezinio [INN-Spanish]', 'UNII-03NR868ICX', 'Amezinin', 'Dialead', 'Epinotec', 'Parcekion', 'Risumelic', 'Rizmylate', 'Rizumile', 'Solmfurin', 'Tenfortan', 'Acomic', 'Amegyl', 'Metroc', 'Upfree', 'Ofvit', 'Risumic (TN)', '4-Amino-6-methoxy-1-phenylpyridazinium-methylsulfat [German]', 'SCHEMBL309661', '4-Amino-6-methoxy-1-phenylpyridazinium-methylsulfat', 'CHEMBL2106667', 'CHEBI:31201', 'DTXSID00184657', 'HY-A0275', 'AMEZINIUM METILSULFATE [INN]', 'MFCD00865972', 'AMEZINIUM METHYL SULFATE [MI]', 'AKOS027382032', 'AMEZINIUM METILSULFATE [MART.]', 'AMEZINIUM METILSULFATE [WHO-DD]', 'CS-5554', 'DB13330', 's11901', 'DS-14012', 'FT-0703448', 'D01304', 'A911631', '4-amino-6-methoxy-1-phenylpyridaziniummethylsulfate', '4-amino-6-methoxy-1-phenyl-pyridazinium methyl sulfate', '6-Methoxy-1-phenylpyridazin-1-ium-4-amine methylsulfate', 'amezinium', 'Amezinium (methylsulfate)', '30578-37-1']"	202.097488	-0.0839300000000001	positive	mcedrug	pluskal_fda_drugs_5005_O8_id
XQFRJNBWHJMXHO-RRKCRQDMSA-N	XQFRJNBWHJMXHO	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	idoxuridine	"['idoxuridine', ""5-Iodo-2'-deoxyuridine"", '54-42-2', '5-Iododeoxyuridine', 'Idoxuridin', 'Iododeoxyridine', 'Iodoxuridine', 'Joddeoxiuridin', ""2'-Deoxy-5-iodouridine"", 'Herplex', 'IUDR', 'Idoxene', 'Stoxil', ""(+)-5-Iodo-2'-deoxyuridine"", 'IDUR', 'Idoxuridinum', 'Iduridin', 'Kerecid', 'Virudox', 'Allergan 211', '5IUDR', 'Dendrid', 'Idoxuridina', '5-IUDR', 'Antizona', 'Heratil', 'Iododeoxyuridine', 'Allergan 201', 'IDU', '5-Iodouracil deoxyriboside', 'Idossuridina [DCIT]', 'IdUrd', 'Allergan-211', '1-(2-Deoxy-beta-D-ribofuranosyl)-5-iodouracil', 'Idossuridina', 'Spectanefran', 'Iduviran', 'Idexur', 'Idulea', 'Idu Oculos', ""1beta-D-2'-Deoxyribofuranosyl-5-iodouracil"", 'SK&F-14287', ""1-beta-D-2'-Deoxyribofuranosyl-5-iodouracil"", 'Idoxuridinum [INN-Latin]', '5-Iodo-deoxyuridine', 'Idoxuridina [INN-Spanish]', '5IdU', 'NSC-39661', 'SKF 14287', 'CCRIS 2827', 'SK&F 14287', ""URIDINE, 2'-DEOXY-5-IODO-"", 'CHEBI:147675', 'EINECS 200-207-8', 'UNII-LGP81V5245', 'BRN 0030397', 'DTXSID2045238', 'AI3-50861', 'HSDB 7479', 'LGP81V5245', '1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidine-2,4(1H,3H)-dione', 'MFCD00134656', 'NSC 39661', 'Uracil, 5-iodo-1-(2-deoxy-beta-D-ribofuranosyl)-', ""Uridine, 5-iodo-2'-deoxy-"", 'DTXCID0025238', ""2'-DESOXY-5-IODOURIDINE"", '4-24-00-01235 (Beilstein Handbook Reference)', 'ID2', 'Idoxuridine [USAN:USP:INN:BAN:JAN]', 'Iduoculos', 'Idoxuridinum (INN-Latin)', 'Idoxuridina (INN-Spanish)', 'C9H11IN2O5', 'IDOXURIDINE (MART.)', 'IDOXURIDINE [MART.]', 'IDOXURIDINE (USP-RS)', 'IDOXURIDINE [USP-RS]', 'IDOXURIDINE (EP MONOGRAPH)', 'IDOXURIDINE (USP IMPURITY)', 'IDOXURIDINE [EP MONOGRAPH]', 'IDOXURIDINE [USP IMPURITY]', 'IDOXURIDINE (USP MONOGRAPH)', 'IDOXURIDINE [USP MONOGRAPH]', '5-Iododesoxyuridine', 'Herpes-Gel', 'Idoxuridine (USAN:USP:INN:BAN:JAN)', '5 Iododeoxyuridine', 'SR-05000001510', ""5 Iodo 2' deoxyuridine"", 'Idoxurudine', '(+)-5-Iodo-2-deoxyuridine', 'CAS-54-42-2', 'NCGC00016243-01', 'Dendrid (TN)', ""5-iodo-2'deoxyuridine"", 'HERPLEX (TN)', 'IDOXURIDINE [MI]', 'Prestwick3_000018', 'ALLERGAN211', 'IDOXURIDINE [INN]', 'IDOXURIDINE [JAN]', 'IDOXURIDINE [HSDB]', 'CHEMBL788', 'Epitope ID:138107', 'IDOXURIDINE [VANDF]', ""5-I-2'-dUrd"", 'SCHEMBL3683', '5-Iodo-2 inverted exclamation marka-deoxyuridine', 'BSPBio_000055', 'IDOXURIDINE [WHO-DD]', 'IDOXURIDINE [WHO-IP]', 'MLS002154175', '5-IODO-2-DEOXYURIDINE', 'BPBio1_000061', 'Idoxuridine (JP17/USP/INN)', 'SCHEMBL15850897', 'D06BB01', 'IDOXURIDINE [ORANGE BOOK]', 'J05AB02', 'S01AD01', 'XQFRJNBWHJMXHO-RRKCRQDMSA-N', 'HMS2090M10', 'HMS2095C17', 'HMS2230E10', 'HMS3712C17', 'BCP29428', 'HY-B0307', 'IDOXURIDINUM [WHO-IP LATIN]', '5-IUdR; IDU; IdUrd; Idoxuridine', 'Tox21_110324', 'BDBM50370388', 's1883', 'AKOS015920431', 'Tox21_110324_1', 'AC-8219', 'CCG-220018', 'DB00249', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione', 'SMP2_000072', 'NCGC00179673-01', 'NCGC00179673-03', 'NCGC00179673-05', 'AS-13469', 'BP-58646', 'SMR001233472', 'Idoxuridine 100 microg/mL in Acetonitrile', ""5-Iodo-2'-deoxyuridine, >=99% (HPLC)"", 'I0258', 'SW198484-2', '1-(2-Deoxy-ss -D-ribofuranosyl)-5-iodouracil', 'D00342', 'Q409765', 'J-009907', 'J-700180', 'SR-05000001510-1', 'SR-05000001510-3', 'SR-05000001510-4', 'BRD-K76634210-001-14-7', 'Idoxuridine, European Pharmacopoeia (EP) Reference Standard', 'Idoxuridine, United States Pharmacopeia (USP) Reference Standard', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione', '1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidine-2,4-dione', 'idoxuridine', 'Idoxuridine', '54-42-2']"	353.971269	0.58168	negative	mcedrug	pluskal_fda_drugs_5005_O8_id
TTZHDVOVKQGIBA-IQWMDFIBSA-N	TTZHDVOVKQGIBA	CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1	CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1	SOFOSBUVIR	"['SOFOSBUVIR', '1190307-88-0', 'PSI-7977', 'SOVALDI', 'GS-7977', 'PSI 7977', 'GS7977', 'Hepcinat', 'Hepcvir', 'Resof', 'GS 7977', 'SoviHep', 'UNII-WJ6CA3ZU8B', 'WJ6CA3ZU8B', 'CHEBI:85083', 'HSDB 8226', 'SofosbuvirPSI7977GS-7977', 'VOSEVI COMPONENT SOFOSBUVIR', 'EPCLUSA COMPONENT SOFOSBUVIR', 'HARVONI COMPONENT SOFOSBUVIR', 'SOFOSBUVIR COMPONENT OF VOSEVI', 'SOFOSBUVIR COMPONENT OF EPCLUSA', 'SOFOSBUVIR COMPONENT OF HARVONI', '2-((5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-ylmethoxy)phenoxyphosphorylamino)propionic acid isopropyl ester', 'GI 7977', 'GI-7977', ""L-Alanine, N-((P(S),2'R)-2'-deoxy-2'-fluoro-2'-methyl-P-phenyl-5'-uridylyl)-, 1-methylethyl ester"", 'propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate', '(s)-isopropyl 2-((s)-(((2r,3r,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)-(phenoxy)phosphorylamino)propanoate', 'S)-Isopropyl 2-((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)- (phenoxy)phosphorylamino)propanoate', 'Sofosbuvir [USAN]', 'Sofosbuvir [USAN:INN]', 'sofosbuvirum', 'Sovaldi Access', 'PSI7977', 'isopropyl (2S)-2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate', 'isopropyl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate', 'WG6', 'Sovaldi (TN)', 'Sofosbuvir (PSI-7977, GS-7977)', 'SOFOSBUVIR [MI]', 'SOFOSBUVIR [INN]', 'SOFOSBUVIR [JAN]', 'Sofosbuvir (JAN/USAN)', 'SOFOSBUVIR [VANDF]', 'Sofosbuvir(PSI-7977)', 'Sofosbuvir (GS-7977)', 'SOFOSBUVIR [WHO-DD]', 'GTPL7368', 'SCHEMBL2010114', 'CHEMBL1259059', 'SOFOSBUVIR [ORANGE BOOK]', 'EX-A389', 'J05AP08', 'DTXSID701027632', '(S)-isopropyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate', 's2794', 'AKOS024464753', 'AM84279', 'CCG-269909', 'CS-0554', 'DB08934', 'Sofosbuvir (PSI-7977; GS-7977)', 'BS165550', 'HY-15005', 'SW219116-1', 'D10366', 'EN300-19897652', 'Q2502747', 'Z2235802138', '(S)-Isopropyl 2-((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate', '1-Methylethyl  N-((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)phenoxyphosphoryl)-L-alaninate', 'isopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate', 'propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate', 'propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)', 'SOFOSBUVIR', 'Sofosbuvir', '1190307-88-0']"	529.162544	2.993870000000001	both	mcedrug	pluskal_fda_drugs_5005_O8_id
SDUQYLNIPVEERB-QPPQHZFASA-N	SDUQYLNIPVEERB	Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1	gemcitabine	"['gemcitabine', '95058-81-4', ""2'-Deoxy-2',2'-difluorocytidine"", ""2',2'-Difluorodeoxycytidine"", ""Cytidine, 2'-deoxy-2',2'-difluoro-"", 'dFdC', '103882-84-4', 'Gemcitabine free base', ""2',2'-difluoro-2'-deoxycytidine"", 'LY188011', '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '95058-81-4 (free base)', 'NSC 613327', 'B76N6SBZ8R', 'LY 188011', '4-Amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Gamcitabine', 'Gemcitabina', 'CHEBI:175901', 'DFdCyd', 'NSC-613327', 'Gemcitabinum', 'Folfugem', 'Gemcel', 'Zefei', 'GemLip', '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Gemcitabinum [INN-Latin]', 'Gemcitabina [INN-Spanish]', 'C9H11F2N3O4', 'Gemzar (hydrochloride)', 'SR-05000001491', 'Gemcitabine (USAN/INN)', 'UNII-B76N6SBZ8R', ""2',2'-DiF-dC"", 'Gemcitabine [USAN:INN:BAN]', 'CCRIS 8984', 'MFCD00869720', 'HSDB 7567', '2vpp', 'gemcitabine (Gemzar)', '4pd5', 'GEMCITABINE [MI]', 'GEMCITABINE [INN]', ""2'-Deoxy-.beta.-D-2',2'-difluorocytidine"", 'GEMCITABINE [HSDB]', 'GEMCITABINE [USAN]', 'CHEMBL888', 'GEMCITABINE [VANDF]', 'SCHEMBL4295', 'GEMCITABINE [WHO-DD]', 'GTPL4793', 'DTXSID3040487', ""2'deoxy-2',2'-difluorocytidine"", 'BCPP000219', 'BDBM429521', 'HMS2089P10', 'HMS3715N07', '2`-Deoxy-2`,2`-difluorocytidine', 'med.21724, Compound Gemcitabine', 'DL-215', 's1714', 'AKOS015920303', ""Cytidine, 2'-deoxy-2',2'-difluoro-2'-Deoxy-.beta.-D-2',2'-difluorocytidine"", 'BCP9000721', 'CCG-221183', 'CS-0643', 'DB00441', 'GS-3582', '4-Amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl) tetrahydrofuran-2-yl]-1H-pyrimidin-2-one', 'NCGC00168784-02', 'NCGC00168784-08', 'NCGC00168784-12', 'BP-58640', 'HY-17026', 'G0544', 'NS00000342', 'SW199649-2', 'C07650', 'D02368', 'EN300-267822', 'AB01274777-01', 'AB01274777-02', 'AB01274777_05', 'AB01274777_06', 'Q414143', 'J-001056', 'SR-05000001491-1', 'SR-05000001491-2', 'BRD-K15108141-001-04-1', 'Z1741982024', '4-AMINO-1-[(2R,4R,5R)-3,3-DIFLUORO-4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDRO-2-FURANYL]-2(1H)-PYRIMIDINONE', '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'Gemcitabine (hydrochloride)', '122111-03-9', 'gemcitabine', 'Gemcitabine (hydrochloride)', '122111-03-9']"	263.071762	-0.7693200000000002	both	mcedrug	pluskal_fda_drugs_5005_O8_id
DNTGGZPQPQTDQF-XBXARRHUSA-N	DNTGGZPQPQTDQF	CC=CC(=O)N(CC)c1ccccc1C	C/C=C/C(=O)N(CC)c1ccccc1C	crotamiton	['crotamiton', '483-63-6', 'N-Ethyl-o-crotonotoluidide', 'trans-Crotamiton', 'Crotamitone', 'Eurax', '124236-29-9', 'Crotalgin', 'Veteusan', 'Crotamitex', 'Eurasil', 'Euraxil', 'Crotamitonum', 'Crotonyl-N-ethyl-o-toluidine', 'Crotamiton, (E)-', '2-Butenamide, N-ethyl-N-(2-methylphenyl)-', '(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide', 'Crotan', '(E)-N-Ethyl-N-(o-tolyl)but-2-enamide', 'o-CROTONOTOLUIDIDE, N-ETHYL-', '(2E)-N-ethyl-N-(2-methylphenyl)but-2-enamide', '2-Butenamide, N-ethyl-N-(2-methylphenyl)-, (2E)-', '2EEH27851Y', 'N-ethyl-N-(o-tolyl)but-2-enamide', '2-Butenamide, N-ethyl-N-(2-methylphenyl)-, (E)-', 'MFCD00026989', 'NSC-758951', 'N-ethyl-N-(2-methylphenyl)but-2-enamide', 'Caswell No. 431B', 'Bestloid', 'Crotamitonum [INN-Latin]', 'SMR000059145', 'N-ethylcrotono-o-toluidide', 'D6S4O4XD0H', 'SR-01000759366', 'EINECS 207-596-3', 'UNII-D6S4O4XD0H', 'DTXCID4020664', 'EPA Pesticide Chemical Code 055701', 'BRN 3275497', 'N-Ethyl-N-(2-methylphenyl)-2-butenamide', 'UNII-2EEH27851Y', 'AI3-17732', 'N-Crotonyl-N-ethyl-o-toluidine', '(E)-crotamiton', 'Crotamiton [USP:INN:BAN:JAN]', 'NCGC00016462-01', 'CAS-483-63-6', 'Eurax (TN)', '97%,predominantly trans', 'Prestwick2_000951', 'Prestwick3_000951', 'N-Ethyl-o-crotonotoluidine', 'G 7857', 'SCHEMBL32934', 'BSPBio_000942', 'BSPBio_002722', 'Crotamiton (JAN/USP/INN)', '3-12-00-01856 (Beilstein Handbook Reference)', 'MLS000759489', 'MLS001424003', 'MLS002222307', 'MLS002695895', 'N-Ethyl-ortho-crotonotoluidide', 'SPECTRUM1505271', 'BPBio1_001038', 'component of Eurax (Salt/Mix)', 'CHEMBL1200709', 'GTPL11165', 'N-Ethyl-o-crotonotoluidide, 97%', 'DTXSID101256463', 'HMS1570P04', 'HMS1922P21', 'HMS2051E10', 'HMS2090A10', 'HMS2093O12', 'HMS2097P04', 'HMS2234E16', 'HMS3714P04', 'Pharmakon1600-01505271', 'BCP13315', 'HY-B1177', 'NSC78382', 'Tox21_110446', 'Tox21_300804', 'CCG-39402', 'NSC-78382', 'NSC758951', 's1711', '(E)-N-ethyl-N-o-tolylbut-2-enamide', 'AKOS015892746', 'Tox21_110446_1', 'CS-4730', 'NC00107', 'NSC 758951', 'NCGC00094571-01', 'NCGC00094571-02', 'NCGC00094571-03', 'NCGC00094571-04', 'NCGC00094571-05', 'NCGC00094571-08', 'NCGC00254708-01', 'AS-11641', 'trans-N-Ethyl-N-(o-tolyl)-2-butenamide', 'SBI-0206763.P001', 'AB00513973', 'E0814', 'N-Ethyl-N-(2-methylphenyl)-2-butenamide #', 'NS00010892', 'D01381', 'D70888', '(2E)-N-Ethyl-N-(2-methylphenyl)-2-butenamide', 'AB00513973-09', 'AB00513973_10', 'A827519', 'EN300-23049066', 'Q-200893', 'Q2439845', 'SR-01000759366-4', 'SR-01000759366-6', 'BRD-K13240564-001-01-8', 'BRD-K57179821-001-05-5', 'BRD-K57179821-001-08-9', 'Crotamiton, British Pharmacopoeia (BP) Reference Standard', 'Crotamiton, European Pharmacopoeia (EP) Reference Standard', 'Crotamiton, United States Pharmacopeia (USP) Reference Standard', 'N-Ethyl-o-crotonotoluidide; Crotamitone; Crotalgin; Eurasil; Euraxil', 'InChI=1/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4', 'crotamiton', 'Crotamiton', '483-63-6']	203.131014	2.4887000000000006	positive	mcedrug	pluskal_fda_drugs_5005_O9_id
WFPIAZLQTJBIFN-DVZOWYKESA-N	WFPIAZLQTJBIFN	OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1	OCCN1CCN(CC/C=C2/c3ccccc3Sc3c2cc(Cl)cc3)CC1	Zuclopenthixol	['Zuclopenthixol', '53772-83-1', 'Clopixol', 'Cisordinol', 'Zuclopentixol', 'CLOPENTHIXOL', 'Zuclopentixol [Spanish]', 'Zuclopenthixolum [Latin]', 'Zuclopenthixolum', 'cis-Clopenthixol', 'Zuclopenthixol hydrochloride', '2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol', 'Clopenthixol cis(z)-form', 'Sordinol', '47ISU063SG', 'CHEBI:51364', '(Z)-Clopenthixol', '(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol', 'Zuclopenthixol (INN)', 'Clopixol (TN)', 'ZUCLOPENTHIXOL [INN]', 'Clopenthixolum', '982-24-1', 'Acuphase', 'Clopentixol cis-(Z)-', '4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol', 'MLS002154089', '4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol', '2-(4-{3-[(9Z)-2-CHLORO-9H-THIOXANTHEN-9-YLIDENE]PROPYL}PIPERAZIN-1-YL)ETHAN-1-OL', 'NSC329015', 'SMR001233397', 'EINECS 258-758-5', 'Zuclopenthixol [INN:BAN]', 'UNII-47ISU063SG', 'cis(Z)-cloflupentixol', 'Clopenthixol (USAN)', 'PS23 - Zuclopenthixol', 'Prestwick2_000998', 'Prestwick3_000998', 'BSPBio_001095', 'CHEMBL53904', 'SCHEMBL149463', 'ZUCLOPENTHIXOL [MART.]', 'BPBio1_001205', 'GTPL7559', 'ZUCLOPENTHIXOL [WHO-DD]', 'DTXSID3048233', 'BDBM79209', 'CHEBI:59115', 'cid_25102584', 'HY-A0163', 'NSC 64087', 'PDSP1_001122', 'PDSP2_001106', 'AKOS015856353', 'CLOPENTHIXOL CIS(Z)-FORM [MI]', 'DB01624', 'DB13841', 'NCGC00179306-01', 'NCGC00179306-04', 'AC-32939', 'AS-82959', 'Zuclopenthixol (1.0 mg/mL In Methanol)', 'AB00514719', 'CS-0017495', 'NS00005357', 'D02613', 'D03556', 'EN300-21702641', 'Q228143', 'BRD-K00198051-003-01-9', 'BRD-K28761384-003-03-6', '4-[3-[(9Z)-2-Chloro-9H-thioxanthene-9-ylidene]propyl]-1-piperazineethanol', '1-Piperazineethanol, 4-[(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-', '2-[4-[(3Z)-3-(2-chloranylthioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;hydrochloride', '2-[4-[(3Z)-3-(2-chloro-9-thioxanthenylidene)propyl]-1-piperazinyl]ethanol;hydrochloride', '2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;hydrochloride', '2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazino]ethanol;hydrochloride', '2-{4-[3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol', '2-{4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethan-1-ol', '2-{4-[(3Z)-3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol', 'Zuclopenthixol', 'Zuclopenthixol', '53772-83-1']	400.137612	3.910860000000003	positive	mcedrug	pluskal_fda_drugs_5005_O9_id
HYWYRSMBCFDLJT-UHFFFAOYSA-N	HYWYRSMBCFDLJT	CS(=O)(=O)Nc1c(Oc2ccccc2)cc([N+](=O)[O-])cc1	CS(=O)(=O)Nc1c(Oc2ccccc2)cc([N+](=O)[O-])cc1	nimesulide	"['nimesulide', '51803-78-2', 'N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide', 'Mesulid', 'Flogovital', 'Aulin', 'Sulidene', 'Nimed', '4-NITRO-2-PHENOXYMETHANESULFONANILIDE', 'R-805', 'Nimesulidum', 'Nimesulida', 'Methanesulfonamide, N-(4-nitro-2-phenoxyphenyl)-', 'R 805', ""4'-Nitro-2'-phenoxymethanesulfonanilide"", 'Nisulid', '4-Nitro-2-phenoxy-methanesulfonanilide', 'EINECS 257-431-4', 'UNII-V4TKW1454M', ""4'-Nitro-2'-phenoxymethansulfonanilid"", 'NSC-758412', 'BRN 2421175', 'CCRIS 8225', 'V4TKW1454M', 'DTXSID3037250', 'CHEBI:44445', ""Methanesulfonanilide, 4'-nitro-2'-phenoxy-"", 'CHEMBL56367', 'MLS000069680', 'DTXCID1017250', 'MFCD00079470', 'NSC 758412', 'NCGC00015725-02', 'R805', 'SMR000058484', 'CAS-51803-78-2', 'NIMESULIDE (MART.)', 'NIMESULIDE [MART.]', 'NIMESULIDE (EP IMPURITY)', 'NIMESULIDE [EP IMPURITY]', 'NIMESULIDE (EP MONOGRAPH)', 'NIMESULIDE [EP MONOGRAPH]', 'Antifloxil', 'Guaxan', 'Nimesulidum [INN-Latin]', 'Nimesulida [INN-Spanish]', 'NIM', 'Nimesulide [INN:BAN]', 'SR-01000000218', 'Aldoron', 'Nimedex', 'Orthobid', 'Nise Gel', 'Nimesulide,(S)', 'Prestwick_618', 'Spectrum_001577', 'NIMESULIDE [MI]', 'Nimesulide (JAN/INN)', 'NIMESULIDE [INN]', 'NIMESULIDE [JAN]', 'Opera_ID_1247', 'Prestwick0_000194', 'Prestwick1_000194', 'Prestwick2_000194', 'Prestwick3_000194', 'Spectrum2_001541', 'Spectrum3_001576', 'Spectrum4_000178', 'Spectrum5_000964', 'Lopac-N-1016', 'N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide', 'NIMESULIDE [WHO-DD]', 'Lopac0_000855', 'SCHEMBL24882', 'BSPBio_000147', 'BSPBio_001103', 'BSPBio_003112', 'KBioGR_000443', 'KBioGR_000695', 'KBioSS_000443', 'KBioSS_002057', 'MLS001148268', 'DivK1c_000693', 'SPECTRUM1503231', 'SPBio_001382', 'SPBio_002068', 'N-(4-nitro-2-phenoxyphenyl)', 'BPBio1_000163', 'GTPL7401', 'NIM-03', 'BCBcMAP01_000034', 'HMS502C15', 'KBio1_000693', 'KBio2_000443', 'KBio2_002057', 'KBio2_003011', 'KBio2_004625', 'KBio2_005579', 'KBio2_007193', 'KBio3_000825', 'KBio3_000826', 'KBio3_002612', 'M01AX17', 'Nimesulide for peak identification', 'NINDS_000693', 'Bio2_000382', 'Bio2_000862', 'HMS1362G05', 'HMS1568H09', 'HMS1792G05', 'HMS1922K17', 'HMS1990G05', 'HMS2089B14', 'HMS2095H09', 'HMS2234K19', 'HMS3262L11', 'HMS3269G17', 'HMS3371J19', 'HMS3403G05', 'HMS3414P09', 'HMS3649A04', 'HMS3655D13', 'HMS3678P07', 'HMS3712H09', 'HMS3884C22', 'Pharmakon1600-01503231', 'BCP10076', 'HY-B0363', 'Tox21_110207', 'Tox21_301850', 'Tox21_500855', 'BDBM50056999', 'CCG-39319', 'EI-287', 'NSC758412', 's2040', 'AKOS015897356', 'Tox21_110207_1', 'AC-4524', 'DB04743', 'KS-1277', 'LP00855', 'SDCCGSBI-0050831.P004', 'IDI1_000693', 'IDI1_002137', 'NCGC00015725-01', 'NCGC00015725-03', 'NCGC00015725-04', 'NCGC00015725-05', 'NCGC00015725-06', 'NCGC00015725-07', 'NCGC00015725-08', 'NCGC00015725-09', 'NCGC00015725-10', 'NCGC00015725-11', 'NCGC00015725-12', 'NCGC00015725-13', 'NCGC00015725-15', 'NCGC00015725-16', 'NCGC00015725-29', 'NCGC00021842-03', 'NCGC00021842-04', 'NCGC00021842-05', 'NCGC00021842-06', 'NCGC00021842-07', 'NCGC00021842-08', 'NCGC00255661-01', 'NCGC00261540-01', 'BN166246', 'Nimesulide 100 microg/mL in Acetonitrile', 'N-(4-Nitro-2-Phenoxy)Methanesulfonanilide', 'SBI-0050831.P003', 'AB00052332', 'EU-0100855', 'FT-0630650', 'N0984', 'NS00006725', 'SW196785-3', 'D01049', 'D70376', 'M02164', 'N 1016', 'Q20994', 'AB00052332-16', 'AB00052332_17', 'AB00052332_18', 'EN300-7388636', 'N-[4-nitro-2-(phenoxy)phenyl]methanesulfonamide', 'A828786', 'SR-01000000218-2', 'SR-01000000218-6', 'SR-01000000218-7', 'W-105866', 'BRD-K76775527-001-06-2', 'BRD-K76775527-001-18-7', 'SR-01000000218-11', 'Nimesulide, European Pharmacopoeia (EP) Reference Standard', 'Nimesulide, Pharmaceutical Secondary Standard; Certified Reference Material', 'Nimesulide for peak identification, European Pharmacopoeia (EP) Reference Standard', '1364966-82-4', 'nimesulide', 'Nimesulide', '51803-78-2']"	308.046692	1.07256	negative	mcedrug	pluskal_fda_drugs_5005_O9_id
DNHPDWGIXIMXSA-CXNSMIOJSA-N	DNHPDWGIXIMXSA	CN1Cc2c(cc(Cl)cc2Cl)C(c2cc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c4cc(Cl)cc5Cl)c3)ccc2)C1	CN1Cc2c(cc(Cl)cc2Cl)[C@H](c2cc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c4cc(Cl)cc5Cl)c3)ccc2)C1	Tenapanor	"['Tenapanor', '1234423-95-0', 'AZD1722', 'AZD-1722', 'Tenapanor free base', 'AZD 1722', 'RDX 5791', 'RDX-5791', 'KHK-7791', 'UNII-WYD79216A6', 'RDX5791', 'KHK7791', 'WYD79216A6', '3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-N-(26-((3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)sulfonamido)-10,17-dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosyl)benzenesulfonamide', 'DTXSID40154016', 'RDX013 COMPONENT TENAPANOR', 'RDX-013 COMPONENT TENAPANOR', 'TENAPANOR COMPONENT OF RDX013', '1234423-95-0 (free base)', ""N,N'-(10,17,-Dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosane-1,26-diyl)bis(((4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)"", 'TENAPANOR COMPONENT OF RDX-013', 'Tenapanor [INN]', '12,15-DIOXA-2,7,9-TRIAZAHEPTADECANAMIDE, 17-(((3-((4S)-6,8-DICHLORO-1,2,3,4-TETRAHYDRO-2-METHYL-4-ISOQUINOLINYL)PHENYL)SULFONYL)AMINO)-N-(2-(2-(2-(((3-((4S)-6,8-DICHLORO-1,2,3,4-TETRAHYDRO-2-METHYL-4-ISOQUINOLINYL)PHENYL)SULFONYL)AMINO)ETHOXY)ETHOXY)ETHYL)-8-OXO-', 'Tenapanor [USAN:INN]', 'tenapanorum', '1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea', 'TENAPANOR [MI]', 'Tenapanor (USAN/INN)', 'TENAPANOR [USAN]', 'TENAPANOR [WHO-DD]', 'GTPL8449', 'CHEMBL3304485', 'DTXCID9076507', 'SCHEMBL15267600', 'C50H66Cl4N8O10S2', 'BDBM381823', 'BCP24892', 'BCP28554', 'EX-A2506', 'MFCD28386333', 'Tenapanor; AZD1722; RDX5791', 'US10272079, Compound 002', 'US10272079, Compound 180', 'AKOS037648586', 'CS-6273', 'DB11761', 'AC-36104', 'BS-14732', 'BT178667', 'HY-15991', 'D11652', 'A929505', 'EN300-25927897', 'Q17122912', 'AZD-1722; AZD 1722; AZD1722; RDX 5791; RDX-5791; RDX5791', '17-[[[3-[(4S)-6,8-Dichloro-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl]phenyl]sulfonyl]amino]-N-[2-[2-[2-[[[3-[(4S)-6,8-dichloro-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl]phenyl]sulfonyl]amino]ethoxy]ethoxy]ethyl]-8-oxo-12,15-dioxa-2,7,9-triazaheptadecanamide', '3-{2-[2-(2-{3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzenesulfonamido}ethoxy)ethoxy]ethyl}-1-{4-[({2-[2-(2-{3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzenesulfonamido}ethoxy)ethoxy]ethyl}carbamoyl)amino]butyl}urea', 'Tenapanor', 'Tenapanor', '1234423-95-0']"	1142.309743	5.612320000000009	missing	mcedrug	pluskal_fda_drugs_5005_O9_id
YXRDKMPIGHSVRX-OOJCLDBCSA-N	YXRDKMPIGHSVRX	C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1	C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	Rocuronium	['Rocuronium', '143558-00-3', 'Zemuron', 'Rocuronium ion', 'Rocuronium cation', 'UNII-WRE554RFEZ', 'WRE554RFEZ', 'CHEBI:8884', 'Org-9426', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate', 'DTXSID6048339', '(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane', '1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium', 'NCGC00167433-01', 'Rocuronio', 'RBr', 'ROCURONIUM [MI]', 'Epitope ID:174837', 'C07556', 'ROCURONIUM [WHO-DD]', 'SCHEMBL29958', 'BIDD:GT0360', 'GTPL4003', 'CHEMBL1201244', 'DTXCID1028314', 'TQP0579', 'YXRDKMPIGHSVRX-OOJCLDBCSA-N', 'HMS2090E03', 'AKOS040736692', 'CS-0733', 'DB00728', 'NCGC00167433-05', 'HY-17033', 'NS00002832', 'AB01274786-01', 'AB01274786-02', 'AB01274786_03', 'Q185331', 'SR-05000001500', 'SR-05000001500-1', 'BRD-K43305603-004-02-8', '1-(17-(acetoyl)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)pyrrolidinium', '1-[(2|A,3|A,5|A,16|A,17|A)-17-(Acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)pyrrolidinium', '17alpha-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16alpha-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5beta,8alpha,14beta-androstane', 'Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-(2-propen-1-yl)-1-pyrrolidiniumyl)-, 17-acetate, (2beta,3alpha,5alpha,16beta,17beta)-', 'PYRROLIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-17-(ACETYLOXY)-3-HYDROXY-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPENYL)-', 'PYRROLIDINIUM, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(ACETYLOXY)-3-HYDROXY-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPENYL)-', 'ROCURONIUM BROMIDE', '119302-91-9', 'Esmeron', 'Rocuronium (Bromide)', 'ORG 9426', 'CHEBI:8885', 'UNII-I65MW4OFHZ', 'I65MW4OFHZ', 'DTXSID7023566', 'DTXCID503566', '(+)-ROCURONIUM BROMIDE', '1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate', 'Pyrrolidinium, 1-[(2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)-, bromide', 'Rocuronium bromide [USAN:USP:INN:BAN]', '[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromide', 'ROCURONIUM BROMIDE (MART.)', 'ROCURONIUM BROMIDE [MART.]', 'ROCURONIUM BROMIDE (USP-RS)', 'ROCURONIUM BROMIDE [USP-RS]', 'Rocuronium hydrobromide', 'ROCURONIUM BROMIDE (EP MONOGRAPH)', 'ROCURONIUM BROMIDE [EP MONOGRAPH]', '17beta-acetoxy-16beta-(1-allylpyrrolidinium-1-yl)-3alpha-hydroxy-2beta-(morpholin-4-yl)-5alphaandrostane', 'Pyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromide', 'Rocuronium bromide (USAN:USP:INN:BAN)', 'ROCURONIUM BROMIDE (USP MONOGRAPH)', 'ROCURONIUM BROMIDE [USP MONOGRAPH]', 'org9426', 'Eslax', 'RocuroniumBromide', 'rocuronii bromidum', '17beta-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-(1-(prop-2-en-1-yl)pyrrolidinium-1-yl)-5alpha-androstane', '17beta-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-[1-(prop-2-en-1-yl)pyrrolidinium-1-yl]-5alpha-androstane', 'bromuro de rocuronio', 'Zemuron (TN)', 'bromure de rocuronium', 'Rocuronium bromide - EP', 'ORG 9426 (Bromide)', 'SCHEMBL41320', 'ROCURONIUM BROMIDE [MI]', 'CHEMBL1200648', 'ROCURONIUM BROMIDE [INN]', 'ROCURONIUM BROMIDE [JAN]', 'M03AC09', 'ROCURONIUM BROMIDE [USAN]', 'HMS3884O13', 'ROCURONIUM BROMIDE [VANDF]', 'Rocuronium bromide (JAN/USP/INN)', 'ROCURONIUM BROMIDE [WHO-DD]', 'Tox21_112437', 'BDBM50248153', 's1397', 'AKOS025149635', 'AC-2004', 'CCG-270222', 'CS-1467', 'ROCURONIUM BROMIDE [ORANGE BOOK]', '1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-hydroxy-10,13-dimethyl-2-morpholinohexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpyrrolidin-1-ium bromide', '111GE014', 'AS-13323', 'BR177300', 'HY-17440', 'BCP0726000028', 'CAS-119302-91-9', 'R0099', 'D00765', 'Q-101010', 'Q27108171', 'Rocuronium bromide, >=98% (perchloric acid titration)', 'Rocuronium bromide, European Pharmacopoeia (EP) Reference Standard', 'Rocuronium bromide, United States Pharmacopeia (USP) Reference Standard', 'Rocuronium for peak identification, European Pharmacopoeia (EP) Reference Standard', '(17beta-Acetoxy-3alpha-hydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)-1-allyl-1-pyrrolidinium  bromide', '(2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-morpholin-4-yl-16-(1-prop-2-en-1-ylpyrrolidinium-1-yl)androstane bromide', '1-((2S,3S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-hydroxy-10,13-dimethyl-2-morpholinohexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpyrrolidinium bromide', '1-[(2beta,3alpha,5alpha,16beta,17beta)-17-acetyloxy-3-hydroxy-2-(4-morpholinyl)-androstan-16-yl]-1(2-propenyl)pyrrolidinium bromide', '1-[17beta-acetyloxy-3alpha-hydroxy-2beta-(4-morpholinyl)-5alpha-androstan-16beta-yl]-1-(2-propenyl)pyrrolidinium bromide', 'PYRROLIDINIUM, 1-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-17-(ACETYLOXY)-3-HYDROXY-2-(4-MORPHOLINYL)ANDROSTAN-16-YL)-1-(2-PROPENYL)-, BROMIDE', 'Rocuronium', 'Rocuronium (Bromide)', '119302-91-9']	529.399985	4.407500000000003	positive	mcedrug	pluskal_fda_drugs_5005_O9_id
SDUQYLNIPVEERB-QPPQHZFASA-N	SDUQYLNIPVEERB	Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1	Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1	gemcitabine	"['gemcitabine', '95058-81-4', ""2'-Deoxy-2',2'-difluorocytidine"", ""2',2'-Difluorodeoxycytidine"", ""Cytidine, 2'-deoxy-2',2'-difluoro-"", 'dFdC', '103882-84-4', 'Gemcitabine free base', ""2',2'-difluoro-2'-deoxycytidine"", 'LY188011', '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one', '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', '95058-81-4 (free base)', 'NSC 613327', 'B76N6SBZ8R', 'LY 188011', '4-Amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Gamcitabine', 'Gemcitabina', 'CHEBI:175901', 'DFdCyd', 'NSC-613327', 'Gemcitabinum', 'Folfugem', 'Gemcel', 'Zefei', 'GemLip', '4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Gemcitabinum [INN-Latin]', 'Gemcitabina [INN-Spanish]', 'C9H11F2N3O4', 'Gemzar (hydrochloride)', 'SR-05000001491', 'Gemcitabine (USAN/INN)', 'UNII-B76N6SBZ8R', ""2',2'-DiF-dC"", 'Gemcitabine [USAN:INN:BAN]', 'CCRIS 8984', 'MFCD00869720', 'HSDB 7567', '2vpp', 'gemcitabine (Gemzar)', '4pd5', 'GEMCITABINE [MI]', 'GEMCITABINE [INN]', ""2'-Deoxy-.beta.-D-2',2'-difluorocytidine"", 'GEMCITABINE [HSDB]', 'GEMCITABINE [USAN]', 'CHEMBL888', 'GEMCITABINE [VANDF]', 'SCHEMBL4295', 'GEMCITABINE [WHO-DD]', 'GTPL4793', 'DTXSID3040487', ""2'deoxy-2',2'-difluorocytidine"", 'BCPP000219', 'BDBM429521', 'HMS2089P10', 'HMS3715N07', '2`-Deoxy-2`,2`-difluorocytidine', 'med.21724, Compound Gemcitabine', 'DL-215', 's1714', 'AKOS015920303', ""Cytidine, 2'-deoxy-2',2'-difluoro-2'-Deoxy-.beta.-D-2',2'-difluorocytidine"", 'BCP9000721', 'CCG-221183', 'CS-0643', 'DB00441', 'GS-3582', '4-Amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl) tetrahydrofuran-2-yl]-1H-pyrimidin-2-one', 'NCGC00168784-02', 'NCGC00168784-08', 'NCGC00168784-12', 'BP-58640', 'HY-17026', 'G0544', 'NS00000342', 'SW199649-2', 'C07650', 'D02368', 'EN300-267822', 'AB01274777-01', 'AB01274777-02', 'AB01274777_05', 'AB01274777_06', 'Q414143', 'J-001056', 'SR-05000001491-1', 'SR-05000001491-2', 'BRD-K15108141-001-04-1', 'Z1741982024', '4-AMINO-1-[(2R,4R,5R)-3,3-DIFLUORO-4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDRO-2-FURANYL]-2(1H)-PYRIMIDINONE', '4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'gemcitabine', 'Gemcitabine', '95058-81-4']"	263.071762	-0.7693200000000002	positive	mcedrug	pluskal_fda_drugs_5005_O9_id
MTZBBNMLMNBNJL-UHFFFAOYSA-N	MTZBBNMLMNBNJL	Cc1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)c(C)ccc1	Cc1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)c(C)ccc1	XIPAMIDE	"['XIPAMIDE', '14293-44-8', '4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide', 'Diurexan', 'Xipamid', 'Aquaphor', 'Diurex (lacer)', 'Aquaphor (diuretic)', 'MJF 10,938', 'BE-1293', 'Be 1293', ""4-Chloro-5-sulfamoyl-2',6'-salicyloxylidide"", 'MJF-10938', 'Benzamide, 5-(aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-', '4S9EY0NUEC', ""2',6'-Salicyloxylidide, 4-chloro-5-sulfamoyl-"", ""4-Chlor-5-sulfamoyl-2',6'-salicyloxylidid"", 'DTXSID5023744', 'Xipamide (USAN)', 'NCGC00182543-01', 'Aquaphoril', 'XIPAMIDE [USAN]', 'Zipix', 'DTXCID503744', 'C15H15ClN2O4S', 'Chronexan', 'Xipamida', 'Xipamidum', 'Xipamidum [INN-Latin]', 'Xipamida [INN-Spanish]', 'Xipamide [USAN:INN:BAN]', 'CAS-14293-44-8', 'EINECS 238-216-4', 'UNII-4S9EY0NUEC', 'MJF 10938', 'BRN 2778357', 'Lumitens', ""4-Chlor-5-sulfamoyl-2',6'-salicyloxylidid [German]"", 'XIPAMIDE [INN]', 'XIPAMIDE [MI]', 'Aquaphor(tm), original formula ointment base', 'XIPAMIDE [MART.]', 'XIPAMIDE [WHO-DD]', 'SCHEMBL43532', 'CHEMBL517199', 'GTPL7900', 'CHEBI:135499', 'MTZBBNMLMNBNJL-UHFFFAOYSA-N', 'BEI-1293', 'Tox21_112975', '5-(Aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxybenzamide', 'AC-911', 'MFCD00865927', 's5076', 'AKOS015889012', 'Tox21_112975_1', 'CCG-268092', 'CS-W023041', 'DB13803', 'DS-1401', 'HY-W042301', 'NCGC00182543-02', 'FT-0659690', 'FT-0675876', 'NS00008537', 'X0079', ""4-Chloro-5-sulfamoyl-2',6'-salicyloxilidide"", '4-Chloro-5-sulfamoyl-2?,6?-salicyloxylidide', 'D06341', 'A807988', 'Q600951', 'Q-201936', '4-Chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulphamoylbenzamide', '4-Chloro-N-(2 pound not6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide', '4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoyl-benzamide;Xipamide', '5-(Aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-benzamide', '5-(Aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxybenzamide #', 'Benzamide,5-(aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-', 'XIPAMIDE', 'Xipamide', '14293-44-8']"	354.044106	1.4469800000000004	negative	mcedrug	pluskal_fda_drugs_5005_O9_id
XAYGBKHKBBXDAK-UHFFFAOYSA-N	XAYGBKHKBBXDAK	O=C(c1ccc(NS(=O)(=O)c2c3ncccc3ccc2)cc1)N1CCN(CC2CC2)CC1	O=C(c1ccc(NS(=O)(=O)c2c3ncccc3ccc2)cc1)N1CCN(CC2CC2)CC1	Mitapivat	['Mitapivat', 'PKR-IN-1', '1260075-17-9', 'AG-348', 'PKM2 activator 1020', '2WTV10SIKH', 'n-(4-(4-(cyclopropylmethyl)piperazine-1-carbonyl)phenyl)quinoline-8-sulfonamide', 'UNII-2WTV10SIKH', 'AG348', 'N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide', '8-Quinolinesulfonamide, N-(4-((4-(cyclopropylmethyl)-1-piperazinyl)carbonyl)phenyl)-', 'N-(4-((4-(Cyclopropylmethyl)-1-piperazinyl)carbonyl)phenyl)-8-quinolinesulfonamide', 'compound 80a (WO2011002817A1)', 'compound 80a [WO2011002817A1]', 'mitapivatum', 'MITAPIVAT [INN]', 'MITAPIVAT [WHO-DD]', 'PK-R Activator AG-348', 'SCHEMBL2702716', 'CHEMBL4299940', 'GTPL10473', 'BCP19727', 'EX-A2626', 'AG 348', 'BDBM50597714', 's6508', 'AKOS030526365', 'PKR-IN-1; PKM2 activator 1020', 'AT10134', 'CS-3895', 'NCGC00386704-01', 'NCGC00386704-02', 'AC-36187', 'HY-12689', 'MS-28179', 'Red Cell Pyruvate Kinase Activator AG-348', 'PKR-IN-1; PKM2 activator 1020; PKM2 activator;AG348;AG-348;AG 348', 'Mitapivat', 'Mitapivat', '1260075-17-9']	450.172562	2.23165	positive	mcedrug	pluskal_fda_drugs_5005_O9_id
MBWXNTAXLNYFJB-LKUDQCMESA-N	MBWXNTAXLNYFJB	CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C	CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O	12001-79-5	['12001-79-5', 'VITAMIN K', '81818-54-4', 'Kephton', '2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione', 'Vitamin K1(20)', '.alpha.-Phylloquinone', '2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione', 'VitaminK1-18O(Mixtureof1-18Oand4-18O)', '2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione', '10485-69-5', '(E)-2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione', '(E)-2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione1', '2-methyl-3-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione', '2581046-19-5', 'SMR000059144', 'Vitamin K semiquinone radical', 'NSC270681', '2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone', '2-Methyl-3-phythyl-1,4-naphthochinon', 'NCGC00159423-02', 'Mephyton (TN)', 'EINECS 234-408-7', 'EINECS 279-833-9', 'Vitamin K (generic)', 'Phytomenadione (INN)', 'Vitamin K1 (TN)', 'starbld0012504', 'Phytonadione (JP17/USP)', 'MLS001332659', 'MLS001332660', 'CHEMBL520156', '2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone #', 'CHEBI:94399', '[r-[r*,R*-(E)]]-2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-napthalenedione', '[r-[r*,R*-(E)]]-2-Methyl-3-(3-7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione', 'HMS2232C17', 'BCP23822', 'AKOS024284357', '3-((2E)-3,7,11,15-tetramethylhexadec-2-enyl)-2-methylnaphthalene-1,4-dione', 'NCGC00186656-01', '27696-10-2', 'VS-13623', 'NS00005166', 'P0642', 'C02059', 'D00148', '1, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-', '2-(3,7,11,15-Tetramethylhexadec-2-enyl)-3-methylnaphthalene-1,4-dione', '2-Methyl-3-(3,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione', '1, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, [R-[R*,R*-(E)]]-', 'Vitamin K1 (Mixture of Trans Racemic & Cis Racemic) Mixture of eight isomers', '1,4-Naphthalenedione, 2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl)-, radical ion(1-)', '1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, radical ion(1-), (R-(R*,R*-(E)))-', '12001-79-5', 'Vitamin K', '12001-79-5']	450.349781	9.048180000000002	missing	mcedrug	pluskal_fda_drugs_5005_O10_id
LBIZZGIYNNLXQN-UHFFFAOYSA-N	LBIZZGIYNNLXQN	CCCCCCCCCCCCOC(=O)CS(=O)(=O)O	CCCCCCCCCCCCOC(=O)CS(=O)(=O)O	Acetic acid, sulfo-, 1-dodecyl ester	['Acetic acid, sulfo-, 1-dodecyl ester', 'lauryl sulfoacetate', '142-52-9', 'FL31Z6B7SJ', 'SCHEMBL334070', 'DTXSID50274557', '2-DODECOXY-2-OXO-ETHANESULFONIC ACID', 'NS00014068', '2-DODECOXY-2-OXIDANYLIDENE-ETHANESULFONIC ACID', 'Sodium lauryl sulfoacetate', '1847-58-1', 'Lathanol', 'Lathanol LAL', 'Nacconol LAL', 'Sulfoacetic acid dodecyl ester S-sodium salt', 'Acetic acid, sulfo-, 1-dodecyl ester, sodium salt', 'sodium 2-(dodecyloxy)-2-oxoethanesulfonate', 'Sodium 2-(dodecyloxy)-2-oxoethane-1-sulphonate', 'Acetic acid, sulfo-, dodecyl ester, S-sodium salt', 'D0Y70F2B9J', 'Herba houttuyniae', 'Lathanol-lal 70', 'Dodecyl sodium sulfoacetate', 'HSDB 7256', 'Dodecyl sulfoacetate S-sodium salt', 'EINECS 217-431-7', 'UNII-D0Y70F2B9J', 'Sulfoacetic acid 1-dodecyl ester, sodium salt', 'Sulfoacetic acid, 1-dodecyl ester, sodium salt', 'SCHEMBL121777', 'DTXSID4027442', 'UAJTZZNRJCKXJN-UHFFFAOYSA-M', 'BCP18547', 'AKOS015900630', 'Sodium lauryl sulfoacetate, AldrichCPR', 'sodium;2-dodecoxy-2-oxoethanesulfonate', 'CCG-267809', 'DB13157', 'SODIUM LAURYL SULFOACETATE [II]', 'SODIUM LAURYL SULFOACETATE [HSDB]', 'SODIUM LAURYL SULFOACETATE [INCI]', 'SODIUM LAURYL SULFOACETATE [VANDF]', 'sodium2-(dodecyloxy)-2-oxoethanesulfonate', 'HY-107789', 'SODIUM LAURYL SULFOACETATE [WHO-DD]', 'CS-0030663', 'Na 2-(dodecyloxy)-2-oxoethane-1-sulphonate', 'NS00075655', 'H11025', 'sodium 2-(dodecyloxy)-2-oxoethane-1-sulfonate', 'EN300-18551353', 'W-109718', 'Q27275949', 'Acetic acid, 2-sulfo-, dodecyl ester, sodium salt (1:1)', 'Sodium new houttuyfonate pound>>Sodium houttuyfonate pound>>Lathanol LAL pound>>Nacconol LAL', 'Acetic acid, sulfo-, 1-dodecyl ester', 'Sodium lauryl sulfoacetate', '1847-58-1']	308.165745	3.338300000000001	missing	mcedrug	pluskal_fda_drugs_5005_O10_id
PMATZTZNYRCHOR-CGLBZJNRSA-N	PMATZTZNYRCHOR	CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C	C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C	cyclosporin A	['cyclosporin A', 'Ciclosporin', 'cyclosporine', 'Cyclosporin', '59865-13-3', 'Sandimmune', 'Cyclosporine A', 'Neoral', 'Sandimmun', 'Ramihyphin A', 'Ciclosporine', 'Equoral', 'Gengraf', 'Neoplanta', 'Sang-35', 'Ciclosporinum', 'Sandimmun Neoral', 'Zinograf ME', 'Ciclosporina', 'Consupren', 'Mitogard', 'Optimmune', 'Ciclosporin A', 'Restasis', 'NeuroSTAT', 'Atopica', 'Antibiotic S 7481F1', 'Ciclosporin [INN]', 'SangCyA', 'CSA', 'Cyclosporine microemulsion', 'MFCD00274558', '83HN0GTJ6D', 'SDZ-OXL-400', 'MLS001333756', 'CHEBI:4031', 'ANTIBIOTIC S-7481F1', 'DTXSID0020365', 'S-Neoral', 'Cipol N', 'Sigmasporin Microoral', 'NSC-290193', 'OL-27-400', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', 'SDZ-OXL 400', 'DTXCID00365', 'OL 27-400', 'Abrammune', 'Imusporin', 'Seciera', 'Vekacia', 'Papilock Mini', 'Arpimune ME', 'Sandimmune Neoral', 'Ciclosporina Germed', 'Cyclosporine;Ciclosporin', '(R-(R*,R*-(E)))-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)', 'CYA', 'Cyclo(((E)-(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-octenoyl)-L-2-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl)', 'SMR000058578', 'Cicloral (antibiotic)', 'Cyclosporine [USAN]', 'Debio088', 'Sang 35', 'Cyclosporine [USAN:USP]', 'UNII-83HN0GTJ6D', 'Ciclosporine [INN-French]', 'Ciclosporinum [INN-Latin]', 'Ciclosporina [INN-Spanish]', 'Cyclospori', 'Sigmasporin', 'Cyclokat', 'Ikervis', 'Papilock', 'Pulminiq', 'Zyclorin', 'CicloMulsion', 'Ciclosporin;', 'CCRIS 1590', 'Ciclosporin DT', 'Consupren S', 'NSC290193', 'Modusik-A', 'HSDB 6881', '1cyn', '2wfj', '4jjm', 'Cipol-N', 'NCGC00016890-01', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,2', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', '(R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)', 'Cyclo[[(E)-(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-octenoyl]-L-2-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl]', 'DRG-0275', 'Prestwick_731', 'CAS-59865-13-3', 'CEQUA', 'VERKAZIA', 'VEVYE', 'NSC 290193', 'CsA & IFN.alpha.', '1c5f', '2z6w', 'S 7481F1', 'Cyclosporine manufacturer', 'Prestwick2_000435', 'Prestwick3_000435', 'CICLOSPORIN [JAN]', 'CHEMBL160', 'Sang-2000', 'CYCLOSPORINE [HSDB]', 'CYCLOSPORINE [IARC]', 'CYCLOSPORIN A [MI]', 'SCHEMBL3491', 'SCHEMBL4442', 'CICLOSPORIN [MART.]', 'CYCLOSPORINE [VANDF]', 'Nova-22007', 'BSPBio_000450', 'CICLOSPORIN [WHO-DD]', 'CICLOSPORIN [WHO-IP]', 'Cyclosporin A & IFN.alpha.', 'MLS000028376', 'MLS002153454', 'MLS002207033', 'CYCLOSPORINE [USP-RS]', 'BPBio1_000496', 'GTPL1024', 'CHEBI:92233', 'ATH-002', 'CYCLOSPORINE [GREEN BOOK]', 'OLO-400', 'CB-01-09 MMX', 'PMATZTZNYRCHOR-CGLBZJNRSA-N', 'CICLOSPORIN [EP MONOGRAPH]', 'CYCLOSPORINE [ORANGE BOOK]', 'HMS1569G12', 'HMS2089A09', 'HMS2096G12', 'HMS2230M14', 'HMS3713G12', 'CYCLOSPORINE [USP IMPURITY]', '1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]', '30-Ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone', '30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', '30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', 'Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)', 'EX-A4110', 'HY-B0579', 'CYCLOSPORINE [USP MONOGRAPH]', 'Tox21_110667', 'Tox21_301849', 'BDBM50022815', 'CICLOSPORINUM [WHO-IP LATIN]', 'DE-076', 'ST-603', 'Cyclosporin A, >=98.5% (TLC)', 'AKOS015969287', 'AKOS015994720', 'Tox21_110667_1', 'CCG-208184', 'DB00091', 'KS-1257', 'SDCCGSBI-0050230.P004', 'NCGC00093704-12', 'NCGC00164258-01', 'NCGC00164258-02', 'NCGC00164258-03', 'NCGC00255232-01', 'BC164336', 'BP-28432', 'Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)', 'OL-27400', 'SBI-0050230.P003', 'C2408', 'M01532', 'A832514', 'Cyclosporin A, VETRANAL(TM), analytical standard', 'Q367700', 'SR-01000780563', 'Q-200913', 'SR-01000780563-3', 'BRD-K03222093-001-01-8', 'BRD-K13533483-001-03-0', 'Ciclosporin, European Pharmacopoeia (EP) Reference Standard', 'Cyclosporin A, from Tolypocladium inflatum, >=95% (HPLC), solid', 'Cyclosporine, United States Pharmacopeia (USP) Reference Standard', 'Ciclosporin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Cyclosporin A, from Tolypocladium inflatum, BioReagent, for molecular biology, >=95%', 'Cyclosporine, Pharmaceutical Secondary Standard; Certified Reference Material', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-((1R,2R,E)-1-hydroxy-2-methylhex-4-en-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-pent-3-enyl]-3,6,9,18,24-pentaisobutyl-21-isopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32', '(R-(R*,R*-(E)))-CYCLIC(L-ALANYL-D-ALANYL-N-METHYL-L-LEUCYL-N-METHYL-L-LEUCYL-N-METHYL-L-VALYL-3-HYDROXY-N,4-DIMETHYL-L-2-AMINO-6-OCTENOYL-L-.ALPHA.-AMINOBUTYRYL-N-METHYLGLYCYL-N-METHYL-L-LEUCYL-L-VALYL-N-METHYL-L-LEUCYL)', '104250-72-8', '30-Ethyl-33-((E)-1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone', 'cyclosporin A', 'Cyclosporin A', '59865-13-3']	1201.841368	3.269000000000005	both	mcedrug	pluskal_fda_drugs_5005_O10_id
GETAAWDSFUCLBS-UHFFFAOYSA-N	GETAAWDSFUCLBS	Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1	Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1	1415379-56-4	['1415379-56-4', 'T807', 'T-807', '7-(6-fluoropyridin-3-yl)-5h-pyrido[4,3-b]indole', 'FLORTAUCIPIR', 'J09QS3Z3WB', '5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-', '7-(6-Fluoropyridin-3-yl)-5H-pyrido(4,3-b)indole', 'AV1451', '7-(6-fluoranylpyridin-3-yl)-5H-pyrido[4,3-b]indole', '7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole', 'UNII-J09QS3Z3WB', 'S9C', 'Flortaucipir (F-18)', 'CHEMBL3546271', 'SCHEMBL14053964', 'DTXSID701027894', 'BCP24019', 'EX-A8276', 'AKOS032945632', 'AV-1451AV-1451', 'CS-6898', 'DB15033', 'BS-15380', 'HY-101184', 'FT-0699855', 'C72630', 'A910886', '7-(6-Fluoro-3-pyridinyl)-5H-pyrido[4,3-b]indole', 'Q27280989', 'T807(F18); LY 3191748;7-(6-(fluoro-18F)pyridin-3-yl)-5H-pyrido[4,3-b]indole', '1415379-56-4', 'T807', '1415379-56-4']	263.085876	2.68034	both	mcedrug	pluskal_fda_drugs_5005_O10_id
XMAYWYJOQHXEEK-ZEQKJWHPSA-N	XMAYWYJOQHXEEK	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1	ketoconazole	['ketoconazole', 'Nizoral', 'Levoketoconazole', 'Panfungol', 'Ketoderm', '(-)-Ketoconazole', 'Fungarest', 'Fungoral', 'Ketoisdin', 'Ketozole', 'Extina', 'Orifungal M', 'Ketoconazol', '65277-42-1', 'Normocort', '142128-57-2', 'Ketoconazolum', '2S,4R Ketoconazole', '2S,4R-Ketoconazole', 'COR-003', 'Xolegel', '(2S,4R)-ketoconazole', 'COR003', 'Ketoconazole, (2S,4R)-', '(-)-(2S,4R)-Ketoconazole', 'Levoketoconazole [USAN]', 'DIO-902', 'R9400W927I', '2DJ8R0NT7K', 'Kuric', 'CHEMBL295698', 'CHEBI:47518', 'J02AB02', 'R 41,400', '1-(4-(4-(((2S,4R)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethan-1-one', '1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone', 'R-41400', 'Nizoral a-D', 'KETOCONAZOLE (MART.)', 'KETOCONAZOLE [MART.]', '(+-)-cis-1-Acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', '1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', 'cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine', 'Ethanone, 1-(4-(4-(((2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)-', 'Piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis-', 'KETOCONAZOLE (USP-RS)', 'KETOCONAZOLE [USP-RS]', 'Brizoral', 'KETOCONAZOLE (EP IMPURITY)', 'KETOCONAZOLE [EP IMPURITY]', 'Sebazole', 'Teryzolin', 'Terzolin', 'KETOCONAZOLE (EP MONOGRAPH)', 'KETOCONAZOLE (USP IMPURITY)', 'KETOCONAZOLE [EP MONOGRAPH]', 'KETOCONAZOLE [USP IMPURITY]', 'KETOCONAZOLE (USP MONOGRAPH)', 'KETOCONAZOLE [USP MONOGRAPH]', 'Onofin K', 'NSC 317629', 'NSC-317629', '1-(4-(4-(((2S,4R)-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone', 'Ketoconazol [INN-Spanish]', 'Ketoconazolum [INN-Latin]', '(-)-Ketoconazol', '(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', '(+/-)-CIS-1-ACETYL-4-(P-((2-(2,4-DICHLOROPHENYL)-2-(IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE', 'piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis-', 'Piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, cis-', 'UNII-2DJ8R0NT7K', 'ketoconazolo', 'Ketaconazole', 'DTXCID301437106', 'Ketodan', 'Recorlev', 'CeraSootheKET', 'SuffusionTRIS', '(+)-(2R,4S)-Ketoconazole', 'UNII-R9400W927I', 'HSDB 7447', 'Ketoconazole Foam', 'NCGC00016907-01', 'T8 Keto Flush', '1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'R 41400', 'EINECS 265-667-4', 'Nizoral (TN)', 'Xolegel (TN)', 'CAS-65277-42-1', 'cis-1-Acetyl-4-', 'Keto-C-Tris FLUSH', 'Keto-C-Tris WIPES', 'KW-1414', 'Ketoconazolum (Latin)', 'Ketomax TRIS FLUSH', 'BRN 4303081', 'Ketoconazole [USAN:USP:INN:BAN:JAN]', 'Ketoconazole Cream, 2%', 'KETOCONAZOLE [MI]', 'Lopac-K-1003', 'KETOCONAZOLE [INN]', 'KETOCONAZOLE [JAN]', 'TrizUltra Plus Keto Flush', 'KETOCONAZOLE [HSDB]', 'KETOCONAZOLE [INCI]', 'KETOCONAZOLE [USAN]', 'VETRASEB CERADERMTRIS', 'Frisco Antiseptic Ear Flush', 'Ketoconazole (JP17/USP)', 'KETOCONAZOLE [VANDF]', 'NIZORAL ANTI-DANDRUFF', 'SCHEMBL41473', 'Levoketoconazole (USAN/INN)', 'MLS006010227', 'KETOCONAZOLE [WHO-DD]', 'LEVOKETOCONAZOLE [INN]', 'Forticept Antiseptic Ear Flush', 'Forticept Antiseptic Ear Wipes', 'CORT-001', 'BDBM31768', 'CHEBI:47519', 'CHEBI:86411', 'GTPL11829', 'HY-B0105B', 'D01AC08', 'DTXSID60161949', 'G01AF11', 'LEVOKETOCONAZOLE [WHO-DD]', 'XMAYWYJOQHXEEK-ZEQKJWHPSA-N', 'KETOCONAZOLE [ORANGE BOOK]', 'Seborrheic Dermatitis Eczema Cream', 'MySimplePetLab Infected Ear Relief', 'Ketoconazole 0.2% Medicated Wipes', 'KETOCONAZOLUM [WHO-IP LATIN]', 'AKOS022172422', 'DB05667', 'DS-6676', 'NCGC00015577-01', 'NCGC00016907-02', 'NCGC00016907-03', 'NCGC00016907-04', 'NCGC00161836-01', 'NCGC00161836-02', 'SMR001819845', 'Pureskin Seborrheic Dermatitis Eczema Cream', 'CS-0016830', 'NS00075575', 'D00351', 'D10950', 'G14246', 'EN300-1721056', 'Q27120779', '(-)-R 41400', 'ANTIBACTERIAL and ANTIFUNGAL MEDICATED TRIS FLUSH', 'Z3219503092', '(2S,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine', '1-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', '1-4-4-(2SR,4RS)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethoxyphenylpiperazin-1-ylethanone', '1-Acetyl-4-(4-(((2RS, 4SR)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', '72093-26-6', 'cis-(+)-1-Acetyl-4-4-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethoxyphenylpiperazine', 'cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-ketoconazol', 'Cis-1-Acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazole-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', 'Ethanone, 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-, rel-', 'Piperazine, (-)-1-acetyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-', 'rac-1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one', 'rac-1-acetyl-4-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine', 'ketoconazole', '(-)-Ketoconazole', '142128-57-2']	530.148761	3.3080700000000025	positive	mcedrug	pluskal_fda_drugs_5005_O10_id
HLFSDGLLUJUHTE-SNVBAGLBSA-N	HLFSDGLLUJUHTE	c1ccc(C2CN3CCSC3=N2)cc1	c1ccc([C@H]2CN3CCSC3=N2)cc1	levamisole	['levamisole', '14769-73-4', 'Levamisol', 'L-Tetramisole', 'Wormicid', 'Ketrax', 'Lepuron', 'LEVOMYSOL', '(S)-(-)-Levamisole', 'Levamisolum', 'Vermisol 150', '(S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '(-)-Tetramisole', 'Levamisol [INN-Spanish]', 'Levamisolum [INN-Latin]', '(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole', 'TCMDC-125847', 'Tetramisole, (s)-', '(6S)-6-phenyl-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole', 'dl-Tetramisole', 'Levovermax', 'Totalon', 'L-tetramisol', 'EINECS 238-836-5', 'Levamisole (INN)', 'CHEBI:6432', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (S)-', 'L-2,3,5,6-Tetrahyro-6-phenylimidazo(2,1-b)thiazole', 'UNII-2880D3468G', '(S)-(-)-tetramisole', 'CHEMBL1454', 'Levotetramisole', '2880D3468G', 'DTXSID4023206', 'Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (6S)-', '(S)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole', '(6S)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '14769-73-4 (FREE BASE)', 'LEVAMISOLE [INN]', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (6S)-', 'Levamisol (INN-Spanish)', 'Levamisolum (INN-Latin)', 'Levamisole [INN:BAN]', 'LEVAMISOLE (MART.)', 'LEVAMISOLE [MART.]', '49548-36-9', 'L(-)-Levamisole', 'Ketrax (TN)', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole', 'levamisolo', '(-)-6-phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)thiazole', '(-)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '(S)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole', '(-)-6-phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)(1,3)thiazole', '(-)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole', '(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)(1,3)thiazole', 'MFCD00792481', 'Tramisol Pour-On', 'Levamisol 100 microg/mL in Acetonitrile', '(-)-Levamisole', 'Spectrum_001609', 'LEVAMISOLE [MI]', 'Prestwick0_000182', 'Prestwick1_000182', 'Prestwick2_000182', 'Spectrum2_000865', 'Spectrum3_000962', 'Spectrum4_001078', 'Spectrum5_001645', 'LEVAMISOLE [VANDF]', 'P00039', 'LEVAMISOLE [WHO-DD]', 'Lopac0_000690', 'SCHEMBL19227', 'BSPBio_002563', 'KBioGR_001436', 'KBioSS_002089', 'cid_68628', 'BIDD:GT0372', 'DivK1c_000667', 'SPBio_000909', 'SPBio_002024', 'DTXCID103206', 'GTPL7210', 'LEVAMISOLE [GREEN BOOK]', 'KBio1_000667', 'KBio2_002089', 'KBio2_004657', 'KBio2_007225', 'KBio3_001783', 'P02CE01', 'NINDS_000667', 'HMS2090O04', 'Totalon Topical Cattle Anthelmintic', 'HY-A0106', 'BDBM50241179', 'DL-429', 'AKOS001637203', 'CCG-204775', 'CS-W009271', 'DB00848', 'DS-4066', 'SDCCGSBI-0050668.P004', 'IDI1_000667', 'NCGC00162225-02', 'NCGC00162225-03', 'NCGC00162225-04', 'NCGC00162225-05', 'NCGC00162225-08', 'NCGC00162225-14', 'AC-18929', 'NCI60_001476', 'SBI-0050668.P003', 'NS00000419', 'C07070', 'C72809', 'D08114', 'AB00053661-07', 'AB00053661-08', 'AB00053661_09', 'AB00053661_10', 'EN300-7407664', 'A808675', 'Q417097', 'BRD-K73107279-003-03-4', '2,3,5,6-Tetrahydro-6-phenyl-imidazo[2,1-b]thiazole, (S)-', '6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole (Levamisole)', '6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole(Levamisole)', '6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole(tetramisole)', 'levamisole;6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole', 'tetramisole;6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole', 'Levamisole (hydrochloride)', '16595-80-5', 'levamisole', 'Levamisole (hydrochloride)', '16595-80-5']	204.072119	2.09139	missing	mcedrug	pluskal_fda_drugs_5005_O10_id
MOVRKLZUVNCBIP-RFZYENFJSA-N	MOVRKLZUVNCBIP	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	Prednisone acetate	"['Prednisone acetate', 'Prednisone 21-acetate', '125-10-0', 'Cortancyl', 'Delcortin', 'Deltalone', 'Nisone', 'delta-corlin', 'delta1-Cortisone-21-acetate', 'Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-', ""delta'-Dehydrocortisone acetate"", 'prednisone-21-acetate', 'NSC 10965', 'U 6167', 'OU93QEL83U', '17-Hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl acetate', '21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione', 'CHEBI:34655', '.DELTA.1-Cortisone-21-acetate', 'NSC-10965', '[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', '1,4-Pregnadien-17alpha,21-diol-3,11,20-trione-21-acetate', 'Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate', 'MLS002638169', 'EINECS 204-726-0', 'UNII-OU93QEL83U', 'BRN 2342061', '.delta.-Corlin', '1,4-Pregnadien-17-alpha,21-diol-3,11,20-trione-21-acetate', 'Prednisone, 21-acetate', '4-08-00-03532 (Beilstein Handbook Reference)', 'MLS001164126', 'SCHEMBL180409', 'delta-1-Dehydrocortison acetate', 'CHEMBL1507567', 'DTXSID20154539', 'HMS2877O11', "".DELTA.'-Dehydrocortisone acetate"", '.DELTA.1-Dehydrocortisone acetate', 'PREDNISONE ACETATE [MART.]', '21-(Acetyloxy)-17-hydroxy-pregna-1,4-diene-3,11,20-trione', 'BCP11153', 'HY-B1832', 'NSC10965', 'PREDNISONE ACETATE [WHO-DD]', 'PREDNISONE 21-ACETATE [MI]', 'MFCD00200229', 's5489', 'AKOS015901581', 'DB14646', 'NCGC00246186-01', 'AS-12961', 'SMR000539571', 'PREDNISONE IMPURITY E [EP IMPURITY]', 'CS-0013902', 'NS00024024', 'D08416', 'EN300-23248413', 'J-005194', 'Q27116200', 'Pregna-1,11,20-trione, 21-(acetyloxy)-17-hydroxy-', 'Pregna-1,11,20-trione, 17,21-dihydroxy-, 21-acetate', '21-(Acetyloxy)-17-hydroxypregna-1,4-diene-3,11,20-trione', '1,4-Pregnadien-17.alpha.,21-diol-3,11,20-trione-21-acetate', '17-Hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl acetate, (17.alpha.)- #', '2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', 'Prednisone acetate', 'Prednisone acetate', '125-10-0']"	400.188589	2.3366	both	mcedrug	pluskal_fda_drugs_5005_O10_id
WPVFJKSGQUFQAP-GKAPJAKFSA-N	WPVFJKSGQUFQAP	CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O	CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O	Valganciclovir (hydrochloride)	['Valganciclovir (hydrochloride)', '175865-59-5', 'Valganciclovir (hydrochloride)', 'Valganciclovir (hydrochloride)', '175865-59-5']	354.165168	-1.3458399999999977	both	mcedrug	pluskal_fda_drugs_5005_O10_id
WQVJHHACXVLGBL-UHFFFAOYSA-N	WQVJHHACXVLGBL	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O	Aerosporin	['Aerosporin', '1404-26-8', 'Spectrum_001117', 'Spectrum2_000490', 'Spectrum3_000549', 'Spectrum4_000481', 'Spectrum5_001331', 'BSPBio_002197', 'KBioGR_000961', 'KBioSS_001597', 'DivK1c_000732', 'SPBio_000359', 'CHEMBL241797', 'SCHEMBL7799155', 'GTPL10338', 'KBio1_000732', 'KBio2_001597', 'KBio2_004165', 'KBio2_006733', 'KBio3_001697', 'NINDS_000732', 'WQVJHHACXVLGBL-UHFFFAOYSA-N', 'IDI1_000732', 'NCGC00178768-01', 'NCGC00178768-03', 'SBI-0051486.P003', 'AB00053527_02', '1405-20-5', 'MFCD00131991', 'SR-05000002074', 'PMB', 'sufuric acid', 'KS-1428', 'NCGC00094763-01', 'SPECTRUM1500492', 'HMS502E14', 'CHEBI:201398', 'CHEBI:201575', 'HMS1920J04', 'HMS2092A07', 'Pharmakon1600-01500492', 'BCP12700', 'N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl', 'CCG-39724', 'NSC757278', 's1395', 'AKOS015895662', 'NCGC00094763-02', 'N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid', 'Listeria monocytogenes Selective Supplement I', 'NS00020581', '1405-20-5, 4135-11-9 (free base)', 'A807660', 'SR-05000002074-1', 'SR-05000002074-2', 'USP grade pound not inverted exclamation markY6,000 USP units/mg', '(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;suluric acid', 'N-[4-Amino-1-({1-[(4-amino-1-oxo-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-2-butanyl)amino]-3-hydroxy-1-oxo-2-butanyl}amino)-1-oxo-2-butanyl]-6-methyloctanamide sulfate (salt)', 'N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;suluric acid', 'Polymyxin B (Sulfate)', 'Aerosporin', 'Polymyxin B (Sulfate)', '1405-20-5']	1202.749927	-5.299510000000006	negative	mcedrug	pluskal_fda_drugs_5005_O11_id
ZBVKEHDGYSLCCC-UHFFFAOYSA-N	ZBVKEHDGYSLCCC	CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O	CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O	SERATRODAST	['SERATRODAST', '112665-43-7', 'Bronica', '7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid', 'Abbott 73001', 'ABT-001', 'AA-2414', 'Abbott-73001', 'AA 2414', '103185-78-0', '(+-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid', 'A-73001', 'NSC-759640', 'DTXSID4021397', '4U58JM421N', 'MFCD00875701', 'NCGC00181296-01', 'Seratrodast [USAN:INN]', 'DTXCID201397', 'ABT 001', 'Bronica (TN)', 'CCRIS 8939', 'CAS-112665-43-7', 'A 73001', 'UNII-4U58JM421N', 'Seratrodast (JAN/USAN/INN)', '(+/-)-2,4,5-Trimethyl-3,6-dioxo-zeta-phenyl-1,4-cyclohexadiene-1-heptanoic acid', '7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid', 'Seratrodast- Bio-X', 'SERATRODAST [MI]', 'SERATRODAST [INN]', 'SERATRODAST [JAN]', 'SERATRODAST [USAN]', '(+/-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic Acid', '7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)heptanoic acid', '(+-)-2,4,5-Trimethyl-3,6-dioxo-zeta-phenyl-1,4-cyclohexadiene-1-heptanoic acid', 'Benzeneheptanoic acid, zeta-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (+-)-', 'SERATRODAST [MART.]', 'SCHEMBL98402', 'SERATRODAST [WHO-DD]', 'MLS006012011', 'CHEBI:32126', 'Seratrodast, >=98% (HPLC)', 'ZBVKEHDGYSLCCC-UHFFFAOYSA-N', 'HMS3264K16', 'HMS3748I13', 'Pharmakon1600-01502336', 'BCP08860', 'HY-B0774', 'Tox21_112774', 'NSC759640', 's2072', 'AKOS015911825', 'Seratrodast(AA-2414, ABT-001)', 'Tox21_112774_1', 'CCG-207903', 'DB06739', 'NSC 759640', '7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1-cyclohexa-1,4-dienyl)heptanoic acid', 'NCGC00181296-02', 'AS-12945', 'BS164397', 'SMR002530529', 'D01123', 'AB01563274_01', 'A802627', 'L001973', 'SR-01000944172', 'J-002813', 'Q7452735', 'SR-01000944172-1', '6-(6-Carboxy-1-phenylhexyl)-2,3,5-trimethylbenzoquinone', '7-(3,5,6-trimethyl-1,4-benzoquinone-2-yl)-7-phenylheptanoic acid', '7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)heptanoic acid', '(+/-)-2,4,5-TRIMETHYL-3,6-DIOXO-.ZETA.-PHENYL-1,4-CYCLOHEXADIENE-1-HEPTANOIC ACID', '7-phenyl-7-[2,4,5-trimethyl-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]heptanoic acid', 'Benzeneoctanoic acid,H-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-', '103186-19-2', 'BENZENEHEPTANOIC ACID, .ZETA.-(2,4,5-TRIMETHYL-3,6-DIOXO-1,4-CYCLOHEXADIEN-1-YL)-, (+/-)-', 'SERATRODAST', 'Seratrodast', '112665-43-7']	354.183109	4.555290000000004	negative	mcedrug	pluskal_fda_drugs_5005_O11_id
XHOLNRLADUSQLD-UHFFFAOYSA-N	XHOLNRLADUSQLD	COc1cc(C(=O)Nc2ncc(Cl)cc2)c(NC(=O)c2ccc(C(=N)N(C)C)cc2)cc1	COc1cc(C(=O)Nc2ncc(Cl)cc2)c(NC(=O)c2ccc(C(=N)N(C)C)cc2)cc1	Betrixaban	['Betrixaban', '330942-05-7', 'PRT054021', 'Bevyxxa', 'N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methoxybenzamide', 'PRT 054021', 'PRT-054021', 'UNII-74RWP7W0J9', 'Betrixaban [USAN]', '74RWP7W0J9', 'N-(5-Chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide', 'CHEMBL512351', 'CHEBI:140421', '330942-05-7 (free base)', 'Betrixaban (USAN)', 'N-(5-Chloropyridin-2-yl)-2-((4-(N,N-dimethylcarbamimidoyl)benzoyl)amino)-5- methoxybenzamide', 'Benzamide, N-(5-chloro-2-pyridinyl)-2-((4-((dimethylamino)iminomethyl)benzoyl)amino)-5-methoxy-', 'N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-methoxybenzamide', 'compound 11 (PMID: 19297154)', 'compound 11 [PMID: 19297154]', 'Betrixaban [USAN:INN]', 'betrixabanum', 'C23H22ClN5O3', 'N-(5-CHLOROPYRIDIN-2-YL)-2-((4-(N,N-DIMETHYLCARBAMIMIDOYL)BENZOYL)AMINO)-5-METHOXYBENZAMIDE', 'Bevyxxa (TN)', 'BETRIXABAN [MI]', 'BETRIXABAN [INN]', 'BETRIXABAN [WHO-DD]', 'SCHEMBL158591', 'GTPL9602', 'BETRIXABAN [ORANGE BOOK]', 'B01AF04', 'DTXSID10954727', 'EX-A358', 'AMY11262', 'BCP01903', 'BDBM50249298', 'MFCD16038040', 's5388', 'AKOS005146070', 'BCP9000395', 'CCG-269250', 'DB12364', 'SB16951', 'NCGC00371122-02', 'NCGC00371122-04', 'AC-30214', 'AS-56192', 'HY-10268', 'FT-0663094', 'NS00071909', 'D08873', 'EN300-18167087', 'Q4898219', 'Betrixaban', 'Betrixaban', '330942-05-7']	451.141117	2.747410000000001	both	mcedrug	pluskal_fda_drugs_5005_O11_id
PHVGLTMQBUFIQQ-UHFFFAOYSA-N	PHVGLTMQBUFIQQ	CNCCC=C1c2ccccc2CCc2ccccc12	CNCCC=C1c2ccccc2CCc2ccccc12	nortriptyline	['nortriptyline', '72-69-5', 'Aventyl', 'Desitriptilina', 'Noramitriptyline', 'Lumbeck', 'Avantyl', 'Desmethylamitriptyline', 'Noritren', 'Sensaval', 'Ateben', 'Demethylamitriptyline', 'Sesaval', 'Nortryptiline', 'Nortryptyline', 'Demethylamitryptyline', 'Pamelor', 'Nortriptylinum', 'Nortrilen', 'Nortriptilina', 'Amitryptyline, demethyl-', 'Psychostyl', 'Nortriptylinum [INN-Latin]', 'nortriptylina', 'CCRIS 9175', 'UNII-BL03SY4LXB', 'BL03SY4LXB', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-', 'EINECS 200-788-8', 'NSC-757234', 'BRN 2216786', 'CHEBI:7640', 'Aventyl;Desitriptilina', 'Nortriptyline (INN)', 'HSDB 3371', '5-(3-Methylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine', 'Pamelor hydrochloride', '5-(3-(Methylamino)propylidene)dibenzo(a,e)cyclohepta(1,5)diene', 'NCI-169453', '5-(alpha-Methylaminopropylidene)dibenzo(a,d)cyclohepta(1,4)diene', 'N-Methyl-3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yliden)propylamin', '10,11-Dihydro-5-(3-methylaminopropylidene)-5H-dibenzo(a,d)(1,4)cycloheptene', '10,11-Dihydro-N-methyl-5H-dibenzo(a,d)cycloheptene-delta(5,gamma)-propylamine', '3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methylpropylamine', '3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine', 'Desitriptyline', 'DTXSID9023384', 'Nortriptylene hydrochloride', '1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-', '5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-N-methyl-', 'NSC 757234', 'Desmethylamitriptylin', 'Nortriptilina [DCIT]', 'NSC169453', 'NORTRIPTYLINE [INN]', 'Nortriptylinum (INN-Latin)', 'Nortriptyline [INN:BAN]', 'Demethylamitriptylene', '10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine', '3-(10,11-DIHYDRO-5H-DIBENZO(A,D)(7)ANNULEN-5-YLIDENE)-N-METHYLPROPAN-1-AMINE', 'Nortrilen (TN)', 'NSC78248', 'CAS-894-71-3', 'Lambeck', '5-[3-(Methylamino)propylidene]dibenzo[a,E]cyclohepta[1,5]diene', 'Triptyline-M nor', '10,11-Dihydro-5-(3-methylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptene', '10,11-dihydro-N-methyl-5H-dibenzo(a,d)cycloheptene-delta5,gamma-propylamine', '10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta5,gamma-propylamine', '3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-1-propanamine', '3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methylpropylamine', 'Demethylamitryptylene', 'NCI169453', 'Spectrum_001041', 'Psychostyl (Salt/Mix)', 'Prestwick0_000254', 'Prestwick1_000254', 'Prestwick2_000254', 'Prestwick3_000254', 'Spectrum2_000997', 'Spectrum3_000526', 'Spectrum4_000455', 'Spectrum5_001377', 'Lopac-N-7261', 'NORTRIPTYLINE [MI]', 'CHEMBL445', 'Nortiptylinum (INN-Latin)', 'NCIStruc1_000856', 'NCIStruc2_000700', 'NCIOpen2_004361', 'BIDD:PXR0187', 'Lopac0_000868', 'SCHEMBL34527', 'BSPBio_000068', 'BSPBio_002111', 'KBioGR_000870', 'KBioSS_001521', 'NORTRIPTYLINE [VANDF]', 'DivK1c_000151', 'SPECTRUM1500442', 'SPBio_001093', 'SPBio_002287', 'NORTRIPTYLINE [WHO-DD]', 'BPBio1_000076', 'DTXCID903384', 'GTPL2404', 'HMS500H13', 'KBio1_000151', 'KBio2_001521', 'KBio2_004089', 'KBio2_006657', 'KBio3_001611', 'N06AA10', 'NINDS_000151', '3-(10,11-Dihydro-5H-dibenzo', 'BDBM112777', 'HMS1920B20', 'HMS2091J20', 'KUC112478N', 'Pharmakon1600-01500442', 'CCG-38266', 'NCGC00014483', 'NSC757234', 'PDSP1_001805', 'PDSP2_001788', 'DB00540', 'SDCCGSBI-0050843.P006', '(2)10,11-Dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-.delta.5.gamma.-propylamine', 'IDI1_000151', 'MRF-0000480', 'QTL1_000063', 'NCGC00014483-02', 'NCGC00014483-03', 'NCGC00014483-04', 'NCGC00014483-05', 'NCGC00014483-06', 'NCGC00014483-07', 'NCGC00014483-08', 'NCGC00014483-09', 'NCGC00014483-10', 'NCGC00014483-11', 'NCGC00014483-12', 'NCGC00014483-14', 'NCGC00014483-16', 'NCGC00014483-23', 'NCGC00024261-03', 'NCGC00024261-04', 'NCGC00024261-05', 'NCGC00024261-06', 'KSC-315-028-', 'methyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine', 'MS-23718', 'N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine', 'NCI60_001354', 'SBI-0050843.P004', 'US8629135, SW-02', 'HY-118620', 'AB00052061', 'CS-0067638', 'NS00010393', 'EN300-57709', 'C07274', 'D08288', 'F82279', 'Q61387', 'AB00052061_16', 'SR-01000000223-4', 'BRD-K91263825-003-03-2', 'AMITRIPTYLINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]', '10,11-Dihydro-N-methyl-5H-dibenzo(a,d)cycloheptane-.DELTA.,.gamma.-propylamine', '10,11-DIHYDRO-N-METHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-D(SUP5,.GAMMA.)-PROPYLAMINE', '10,11-DIHYDRO-N-METHYL-5H-DIBENZO(A,D)CYCLOHEPTENE-D(SUP5,gamma)-PROPYLAMINE', '3-(5,6-dihydrodibenzo[[?],[?]][7]annulen-11-ylidene)-N-methyl-propan-1-amine', '5H-Dibenzo(a,d)cycloheptene-delta(5,gamma)-propylamine, 10,11-dihydro-N-methyl', '5H-Dibenzo[a,d]cycloheptene-.DELTA.5,.gamma.-propylamine, 10,11-dihydro-N-methyl-', '21B', 'methyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]propyl})amine', 'methyl(3-{tricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine', 'PHVGLTMQBUFIQQ-UHFFFAOYSA-N', 'nortriptyline', 'Nortriptyline', '72-69-5']	263.1674	3.607560000000003	positive	mcedrug	pluskal_fda_drugs_5005_O11_id
DRSFVGQMPYTGJY-GNSLJVCWSA-N	DRSFVGQMPYTGJY	CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	deprodone propionate	['deprodone propionate', '20424-00-4', 'S377ZHW5OE', 'NIOSH/TU4142600', '21-Deoxyprednisolone 17-propionate', '[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate', 'RD20000', 'RD 20000', 'TU41426000', 'Deprodone propionate (JAN)', 'DEPRODONE PROPIONATE [JAN]', '(11-beta)-11-Hydroxy-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 11-beta,17-dihydroxy-, 17-propionate', 'Pregna-1,4-diene-3,20-dione, 11-hydroxy-17-(1-oxopropoxy)-, (11-beta)-', '(8S,9S,10R,11S,13S,14S,17R)-17-Acetyl-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate', 'Deprodone 17-propionate', 'UNII-S377ZHW5OE', 'eclare', 'Allomidon', 'Eclar', 'Allomidon (TN)', 'EINECS 243-810-1', '21-Deoxyprednisolone 17alpha-Propionate', '11beta,17-Dihydroxypregna-1,4-diene-3,20-dione 17-propionate', 'SCHEMBL124573', 'CHEBI:31465', 'EX-A3366', 'HY-U00190', 'DEPRODONE PROPIONATE [WHO-DD]', 'AKOS027378805', 'CS-7283', 'MS-26812', 'NS00050944', 'D01434', 'F85546', 'Q-101385', 'Q27288523', 'Pregna-1,4-diene-3,20-dione, 11-hydroxy-17-(1-oxopropoxy)-, (11beta)-', 'Pregna-1,4-diene-3,20-dione,11-hydroxy-17-(1-oxopropoxy)-,(11b)-', 'deprodone propionate', 'Deprodone propionate', '20424-00-4']	400.224974	3.5461000000000027	both	mcedrug	pluskal_fda_drugs_5005_O11_id
VGGGPCQERPFHOB-RDBSUJKOSA-N	VGGGPCQERPFHOB	CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	Bestatin	['Bestatin', 'Ubenimex', '58970-76-6', '(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid', 'NK-421', '(-)-bestatin', 'Ubenimex (Bestatin)', 'N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine', 'MFCD00083262', 'N-[(2S,3R)-3-Amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-leucine', '(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid', 'CHEMBL29292', 'Bestatin;Ubenimex', '58970-76-6 (free base)', 'I0J33N5627', 'NSC-265489', '((2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-', '2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID', 'Ubenimexum [Latin]', '([2S,3R]-3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'Ubenimexum', 'Ubenimex [INN:JAN]', 'SMR000059165', '(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid', 'EINECS 261-529-2', 'NK 421', 'NSC 265489', 'BRN 4704312', 'Ubestatin', 'Ubenimex, solid', 'L-LEUCINE, N-((2S,3R)-3-AMINO-2-HYDROXY-1-OXO-4-PHENYLBUTYL)-', 'UNII-I0J33N5627', '1txr', 'Ubenimex- Bio-X', 'Ubenimex(Bestatin)', 'Ubenimex, Bestatin', 'Ubenimex,(S)', '3-(R)-Amino-2-(S)-hydroxy-4-phenylbutanoyl-(S)-leucine', 'UBENIMEX [INN]', 'UBENIMEX [JAN]', 'UBENIMEX [MI]', 'UBENIMEX [MART.]', 'UBENIMEX [WHO-DD]', 'SCHEMBL7944', '(3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine', 'Lopac0_000214', 'BSPBio_001553', 'KBioGR_000273', 'KBioSS_000273', 'MLS000028649', 'MLS001424177', 'MLS006010137', 'BCBcMAP01_000178', 'BDBM23971', 'KBio2_000273', 'KBio2_002841', 'KBio2_005409', 'KBio3_000545', 'KBio3_000546', 'Bio2_000273', 'Bio2_000753', 'HMS1361N15', 'HMS1791N15', 'HMS1989N15', 'HMS2052A03', 'HMS2232H13', 'HMS3268O06', 'HMS3402N15', 'HMS3412N16', 'HMS3676N16', 'HMS3715B20', '(-)-N-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl)-L-leucine', '(S-(R*,S*))-N-(3-Amino-2-hydroxy-4-phenylbutyroyl)-L-leucine', 'EX-A1292', 'HY-B0134', 'BDBM50367209', 'NSC779839', 's1591', 'AKOS016339610', 'L-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, (S-(R*,S*))-', 'CCG-101071', 'CS-1910', 'DB03424', 'KS-5207', 'NC00321', 'NSC-779839', 'SDCCGSBI-0050202.P003', 'IDI1_034023', 'SMP1_000030', 'NCGC00025323-01', 'NCGC00025323-02', 'NCGC00025323-03', 'NCGC00025323-04', 'NCGC00025323-05', 'NCGC00025323-06', 'NCGC00025323-08', 'NCGC00025323-14', 'BU164499', 'BCP0726000308', 'NS00011810', 'U0111', 'AB00698345_05', 'EN300-7388593', 'A832093', 'SR-01000075724-3', 'W-105351', '[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoyl]-Leu', 'BRD-K59574735-001-02-7', 'BRD-K59574735-001-05-0', 'Q10909912', 'Z2242062173', 'N-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine', 'N-((2S,3R)-3-AMINO-2-HYDROXY-4-PHENYLBUTANOYL)-LEUCINE', 'N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine, 97%', '(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid', '(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoicacid', 'Bestatin (hydrochloride)', '65391-42-6', 'Bestatin', 'Bestatin (hydrochloride)', '65391-42-6']	308.173607	0.4780900000000005	both	mcedrug	pluskal_fda_drugs_5005_O11_id
HLFSDGLLUJUHTE-SNVBAGLBSA-N	HLFSDGLLUJUHTE	c1ccc(C2CN3CCSC3=N2)cc1	c1ccc([C@H]2CN3CCSC3=N2)cc1	levamisole	['levamisole', '14769-73-4', 'Levamisol', 'L-Tetramisole', 'Wormicid', 'Ketrax', 'Lepuron', 'LEVOMYSOL', '(S)-(-)-Levamisole', 'Levamisolum', 'Vermisol 150', '(S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '(-)-Tetramisole', 'Levamisol [INN-Spanish]', 'Levamisolum [INN-Latin]', '(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole', 'TCMDC-125847', 'Tetramisole, (s)-', '(6S)-6-phenyl-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole', 'dl-Tetramisole', 'Levovermax', 'Totalon', 'L-tetramisol', 'EINECS 238-836-5', 'Levamisole (INN)', 'CHEBI:6432', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (S)-', 'L-2,3,5,6-Tetrahyro-6-phenylimidazo(2,1-b)thiazole', 'UNII-2880D3468G', '(S)-(-)-tetramisole', 'CHEMBL1454', 'Levotetramisole', '2880D3468G', 'DTXSID4023206', 'Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (6S)-', '(S)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole', '(6S)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '14769-73-4 (FREE BASE)', 'LEVAMISOLE [INN]', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (6S)-', 'Levamisol (INN-Spanish)', 'Levamisolum (INN-Latin)', 'Levamisole [INN:BAN]', 'LEVAMISOLE (MART.)', 'LEVAMISOLE [MART.]', '49548-36-9', 'L(-)-Levamisole', 'Ketrax (TN)', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole', 'levamisolo', '(-)-6-phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)thiazole', '(-)-6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', '(S)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole', '(-)-6-phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)(1,3)thiazole', '(-)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole', '(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)(1,3)thiazole', 'MFCD00792481', 'Tramisol Pour-On', 'Levamisol 100 microg/mL in Acetonitrile', '(-)-Levamisole', 'Spectrum_001609', 'LEVAMISOLE [MI]', 'Prestwick0_000182', 'Prestwick1_000182', 'Prestwick2_000182', 'Spectrum2_000865', 'Spectrum3_000962', 'Spectrum4_001078', 'Spectrum5_001645', 'LEVAMISOLE [VANDF]', 'P00039', 'LEVAMISOLE [WHO-DD]', 'Lopac0_000690', 'SCHEMBL19227', 'BSPBio_002563', 'KBioGR_001436', 'KBioSS_002089', 'cid_68628', 'BIDD:GT0372', 'DivK1c_000667', 'SPBio_000909', 'SPBio_002024', 'DTXCID103206', 'GTPL7210', 'LEVAMISOLE [GREEN BOOK]', 'KBio1_000667', 'KBio2_002089', 'KBio2_004657', 'KBio2_007225', 'KBio3_001783', 'P02CE01', 'NINDS_000667', 'HMS2090O04', 'Totalon Topical Cattle Anthelmintic', 'HY-A0106', 'BDBM50241179', 'DL-429', 'AKOS001637203', 'CCG-204775', 'CS-W009271', 'DB00848', 'DS-4066', 'SDCCGSBI-0050668.P004', 'IDI1_000667', 'NCGC00162225-02', 'NCGC00162225-03', 'NCGC00162225-04', 'NCGC00162225-05', 'NCGC00162225-08', 'NCGC00162225-14', 'AC-18929', 'NCI60_001476', 'SBI-0050668.P003', 'NS00000419', 'C07070', 'C72809', 'D08114', 'AB00053661-07', 'AB00053661-08', 'AB00053661_09', 'AB00053661_10', 'EN300-7407664', 'A808675', 'Q417097', 'BRD-K73107279-003-03-4', '2,3,5,6-Tetrahydro-6-phenyl-imidazo[2,1-b]thiazole, (S)-', '6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole (Levamisole)', '6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole(Levamisole)', '6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole(tetramisole)', 'levamisole;6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole', 'tetramisole;6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole', 'levamisole', '(S)-(-)-Levamisole', '14769-73-4']	204.072119	2.09139	positive	mcedrug	pluskal_fda_drugs_5005_O11_id
HAVJATCHLFRDHY-KSZYUSJVSA-N	HAVJATCHLFRDHY	COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4	COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4	harringtonine	"['harringtonine', 'Harringtonin', '26833-85-2', ""2'R-Harringtonine"", 'NSC-124147', 'CHEBI:5626', 'NSC124147', 'Alkaloid C from cephalotaxus', '088662H40F', 'NSC 124147', 'harringtonine(8ci)', ""1-((1S,3aR,14bS)-2-methoxy-1,5,6,8,9,14b-hexahydro-4H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]pyrrolo[1,2-a]azepin-1-yl) 4-methyl (R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)succinate"", 'Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester)', 'Cephalotaxine, 4-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester)', 'UNII-088662H40F', 'ZJ-H', 'SCHEMBL138806', 'HARRINGTONINE [WHO-DD]', 'CHEMBL433257', 'HAVJATCHLFRDHY-KSZYUSJVSA-N', 'DTXSID501016801', 'HY-N0862', 'BDBM50480315', 's9063', 'AKOS030526125', 'CCG-269921', 'CS-3909', 'AS-56357', 'NCI60_000568', 'TRANS-2-BUTENE-1,4-DICARBOXYLICACID', 'Q27106830', 'MCPA-L-carnitine-d9 Chloride (Mixture of Diastereomers)', 'Z2967326050', ""(R)-1-((11bS,12S,14aR)-13-Methoxy-2,3,5,6,11b,12-hexahydro-1H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]pyrrolo[1,2-a]azepin-12-yl) 4-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)succinate"", '1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate', '25302-09-4', 'Cephalotaxine, 4-methyl-, 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester), (3(R))-', 'Cephalotaxine, 4-methyl-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester), (3(R))-', 'harringtonine', 'Harringtonine', '26833-85-2']"	531.246832	1.1563600000000007	positive	mcedrug	pluskal_fda_drugs_5005_O11_id
HLFSDGLLUJUHTE-UHFFFAOYSA-N	HLFSDGLLUJUHTE	c1ccc(C2CN3CCSC3=N2)cc1	c1ccc(C2CN3CCSC3=N2)cc1	TETRAMISOLE	['TETRAMISOLE', '5036-02-2', 'tetramizole', '6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole', 'Ascaverm', 'Levamisole dl-form', 'Tetramisol', 'C8M7RFE4NO', '6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', 'dl-Tetramisol', 'Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-', 'CHEBI:77278', 'Phenyl imidothiazole', 'Tetramisole (INN)', 'NSC-102063', 'TETRAMISOLE [INN]', 'L-Tetramisole; Lepuron; Levamisol; Levamisole', 'R-8299', 'dl-Tetramisole', '6-Phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)thiazole', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-', 'MFCD00792481', 'Levamisol 100 microg/mL in Acetonitrile', 'Ascaverm (TN)', 'Tetramisole [INN:BAN]', 'Prestwick0_000545', 'Prestwick1_000545', 'Prestwick2_000545', 'Prestwick3_000182', 'Prestwick3_000545', 'UNII-C8M7RFE4NO', 'Tetramisol [INN-Spanish]', 'Tetramisolum [INN-Latin]', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazole', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazo[2,1-b]thiazole', 'Lopac0_001194', 'BSPBio_000103', 'BSPBio_000589', 'TETRAMISOLE [WHO-DD]', 'MLS006011861', 'SCHEMBL167819', 'SPBio_002510', 'BPBio1_000115', 'BPBio1_000649', 'CHEMBL277775', 'Tetramisole [veterinary] (TN)', 'LEVAMISOLE DL-FORM [MI]', 'DTXSID20860143', 'HMS1674C22', 'Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (+-)-', 'EINECS 225-729-3', 'EINECS 229-667-8', 'ICI 50627', 'NSC614927', 'Tetramisole, Tetramisole Hydrochloride', 'AKOS000605651', 'AKOS022087568', 'AKOS022142451', 'CCG-205268', 'NSC 102063', 'NSC-614927', 'SB67394', 'SDCCGSBI-0051161.P003', 'NCGC00015620-03', 'NCGC00015620-04', 'NCGC00015620-14', 'NCGC00015620-17', 'NCGC00162225-01', 'NCGC00162363-01', 'AC-11604', 'SMR001550472', 'SY107591', 'SBI-0051161.P002', 'NS00081384', 'D08576', 'BRD-A46393198-003-04-2', 'BRD-A46393198-003-10-9', 'Q27146858', '2,3,5,6-tetrahydro-6-phenylimidazo-[2,1-b]-thiazole', '6-phenyl-2,3,5,6-tetrahydro imidazo [2,1-b]thiazole', '(-)-2,3,5,6-Tetrahydro-6-phenylimidazol[2,1-b]thiazole', '(+/-)-2,3,5,6-TETRAHYDRO-6-PHENYLIMIDAZO(2,1-B)THIAZOLE', '6-Phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole-, (S)-', 'Tetramisole (hydrochloride)', '5086-74-8', 'TETRAMISOLE', 'Tetramisole (hydrochloride)', '5086-74-8']	204.072119	2.09139	positive	mcedrug	pluskal_fda_drugs_5005_O12_id
ZPACYDRSPFRDHO-ROBAGEODSA-N	ZPACYDRSPFRDHO	CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C	CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C	gefarnate	['gefarnate', '51-77-4', 'Geranyl farnesylacetate', 'Gefanil', '3,7-dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate', 'DA-688', '[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate', 'DA 688', '1ISE2Y6ULA', 'DTXSID0048636', 'Gefarnyl', 'NCGC00182546-01', 'Gefarnil', 'trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate', 'DTXCID7028562', 'Gefarnatum', 'Gefarnato', 'Gefarnatum [INN-Latin]', 'Gefarnato [INN-Spanish]', 'CAS-51-77-4', 'Gefarnate [INN:BAN:JAN]', '4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, (4E,8E)-', 'EINECS 200-121-0', 'UNII-1ISE2Y6ULA', 'Osteol', 'geranyl-farnesylacetate', 'GEFARNATE [INN]', 'GEFARNATE [JAN]', 'GEFARNATE [MI]', 'GEFARNATE [MART.]', 'GEFARNATE [WHO-DD]', '(E,E,E)-5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienyl ester', 'SCHEMBL148495', 'Gefarnate (Mixture of Isomers)', '3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate', 'CHEMBL2105085', 'CHEBI:31646', 'ZPACYDRSPFRDHO-ROBAGEODSA-N', 'HY-B2206', 'Tox21_112983', 'MFCD00129086', 'NSC138947', 's5477', 'AKOS015966756', 'AKOS040759157', 'Tox21_112983_1', 'AC-2134', 'CCG-268656', 'CS-7652', 'DB12079', 'NSC-138947', '5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienyl ester', 'NCGC00182546-02', '111GE003', '4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,E,E)-', 'AS-15887', 'TS-09680', 'NS00022279', 'C75428', 'Q5530013', '(4E,8E)-(E)-3,7-Dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate', '(E)-3,7-Dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate', '4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, (4E,8E)-', 'gefarnate', 'Gefarnate', '51-77-4']	400.334131	8.421700000000005	missing	mcedrug	pluskal_fda_drugs_5005_O12_id
DECBQELQORZLLP-UAIOPKHMSA-N	DECBQELQORZLLP	O=C1CN(N=CC=Cc2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	FURAGIN	['FURAGIN', '1672-88-4', 'Furazidin', 'Furazidine', 'Akritoin', 'Furaginum', '1-((3-(5-Nitro-2-furyl)allylidene)amino)hydantoin', '1-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]imidazolidine-2,4-dione', 'NF 416', 'K2R4N34Y9I', 'F-35', '1-((3-(5-Nitro-2-furyl)allylidene)amino)-hydantoin', '1-[(E)-[(Z)-3-(5-Nitrofuran-2-yl)prop-2-enylidene]amino]imidazolidine-2,4-dione', 'Furamag', 'Furazidine;Furazidin', '1-(((1E,2E)-3-(5-nitrofuran-2-yl)allylidene)amino)imidazolidine-2,4-dione', '2,4-Imidazolidinedione, 1-[[3-(5-nitro-2-furanyl)-2-propen-1-ylidene]amino]-', 'CCRIS 1199', '1-(3-(5-Nitro-2-furyl)-N-2-propenylidine)amino-hydantoin', 'BRN 0307076', 'UNII-K2R4N34Y9I', 'Furagin (TN)', 'FURAZIDIN [MART.]', 'FURAZIDIN [WHO-DD]', '1-[3-(5-Nitro-2-furyl)allylidenamino]hydantoin', '4-24-00-01048 (Beilstein Handbook Reference)', 'SCHEMBL3194895', 'CHEMBL3707254', 'Hydantoin, 1-((3-(5-nitro-2-furyl)allylidene)amino)-', 'SCHEMBL17292896', 'J01XE03', 'DTXSID101030908', 'EX-A1974', 'BDBM50549808', 's3709', '1-((3-(5-nitro-2-furanyl)-2-propenylidene)amino)-4-imidazolidinedione', '2,4-Imidazolidinedione, 1-((3-(5-nitro-2-furanyl)-2-propenylidene)amino)-', 'AKOS005444359', 'CCG-267084', 'CS-0798', 'DB13475', '1-{[(1E,2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-2,4-dione', 'BS-49182', 'HY-77036', 'D07998', 'A810846', '1-(3-(5-nitro-2-furyl)-n-2-propenylidine)aminohydantoin', '1-(((E)-3-(5-NITROFURAN-2-YL)PROP-2-ENYLIDENE)AMINO)IMIDAZOLIDINE-2,4-DIONE', 'FURAGIN', 'Furagin', '1672-88-4']	264.049469	0.3032799999999998	negative	mcedrug	pluskal_fda_drugs_5005_O12_id
BICRTLVBTLFLRD-PTWUADNWSA-N	BICRTLVBTLFLRD	C=CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C	C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C	Voclosporin	['Voclosporin', '515814-01-4', 'Lupkynis', 'Luveniq', 'ISAtx-247', 'ISA-247', 'Voclosporin [USAN]', 'ISA247', 'ISATX247', 'trans-ISA 247', 'ISA 247', 'LX211', 'LX-211', 'ISATX 247', 'R 1524', 'R-1524', 'UNII-2PN063X6B1', '515814-00-3', '2PN063X6B1', 'E-ISA247', 'ISA(TX)247', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone', 'R1524', 'VOCLOSPORIN (MART.)', 'VOCLOSPORIN [MART.]', 'Voclosporine', 'Voclera', 'Cyclosporin A, 6-((2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6,8-nonadienoic acid)-', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-((1R,2R,E)-1-hydroxy-2-methylhepta-4,6-dien-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone', 'CYCLO (((E,Z)-(2S,3R,4R)-3-HYDROXY-4-METHYL-2-(METHYLAMINO)NONA-6,8-DIENOYL)-L-2-AMINOBYTYRL-N-METHYL-GLYCYL-N-METHYL-L-LEUCYL-L-VALYL-N-METHYL-L-LEUCYL-L-ALANYL-D-ALANYL-N-METHYL-L-LEUCYL-N-METHYL-L-LEUCYL-N-METHYL-L-VALYL)', 'trans-ISA-247', 'Voclosporin (USAN/INN)', 'Voclosporin [USAN:INN]', 'voclosporina', 'voclosporinum', '3odi', '1,11-anhydro(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl- N-methyl-L-valyl-((2S,3R,4R,6E)-3-hydroxy-4-methyl- 2-(methylamino)nona-6,8-dienoyl)((2S)-2-aminobutanoyl)- N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine)', '1,11-anhydro[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl- N-methyl-L-valyl-[(2S,3R,4R,6E)-3-hydroxy-4-methyl- 2-(methylamino)nona-6,8-dienoyl][(2S)-2-aminobutanoyl]- N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]', 'LX-214', 'ISAtx-247; Luveniq', 'VOCLOSPORIN [MI]', 'VOCLOSPORIN [INN]', 'VOCLOSPORIN [WHO-DD]', 'SCHEMBL12632344', 'GTPL11388', 'VOCLOSPORIN [ORANGE BOOK]', 'CHEBI:135957', 'DTXSID401030488', 'EX-A5922', 'AKOS040742818', 'AT27977', 'DB11693', '6-[(2S,3R,4R,6E)-3-Hydroxy-4-methyl-2-(methylamino)-6,8-nonadienoic acid]cyclosporin A', 'MS-32055', 'HY-106638', 'CS-0026210', 'D09033', 'Q7939256', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-((1R,2R,E)-1-hydroxy-2-methylhepta-4,6-dien-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23', '(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dien-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone', 'CYCLO(L-ALANYL-D-ALANYL-N-METHYL-L-LEUCYL-N-METHYL-L-LEUCYL-N-METHYL-L-VALYL- ((2S,3R,4R,6E)-3-HYDROXY-4-METHYL-2-(METHYLAMINO)NONA-6,8-DIENOYL)-(2S)-2- AMINOBUTANOYL-N-METHYLGLYCYL-N-METHYL-L-LEUCYL-L-VALYL-N-METHYL-L-LEUCYL)', 'CYCLO(L-ALANYL-D-ALANYL-N-METHYL-L-LEUCYL-N-METHYL-L-LEUCYL-N-METHYL-L-VALYL-((2S,3R,4R,6E)-3-HYDROXY-4-METHYL-2-(METHYLAMINO)NONA-6,8-DIENOYL)-(2S)-2-AMINOBUTANOYL-N-METHYLGLYCYL-N-METHYL-L-LEUCYL-L-VALYL-N-METHYL-L-LEUCYL)', 'CYCLOSPORIN A, 6-((2S,3R,4R,6E)-3-HYDROXY-4-METHYL-2-(METHYLAMINO)-6,8- NONADIENOIC ACID)-', 'Voclosporin', 'Voclosporin', '515814-01-4']	1213.841368	3.435100000000004	both	mcedrug	pluskal_fda_drugs_5005_O12_id
BLGXFZZNTVWLAY-SCYLSFHTSA-N	BLGXFZZNTVWLAY	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4	Yohimbine	"['Yohimbine', '146-48-5', 'Yohimbin', 'Quebrachin', 'Corynine', 'Quebrachine', 'APHRODINE', 'Aphrosol', 'Yohimbic acid methyl ester', '(+)-Yohimbine', 'Actibine', 'Johimbin', 'Yohimbinum', 'EINECS 205-672-0', 'UNII-2Y49VWD90Q', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)-', 'BRN 0097276', '2Y49VWD90Q', 'CCRIS 9415', '17-Hydroxyyohimban-16-carboxylic acid methyl ester', 'DTXSID9040130', 'CHEBI:10093', 'methyl 17alpha-hydroxyyohimban-16alpha-carboxylate', 'CHEMBL15245', '17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester', 'DTXCID7020130', '(16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester', '4-25-00-01237 (Beilstein Handbook Reference)', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate', 'YOHIMBINE CHLORIDE', 'CHEMBL537669', 'Yohimbine (DCF)', 'CAS-146-48-5', 'methyl hydroxy[?]carboxylate', 'trans-Quinolizidine yohimbine', 'Yohimbe bark', 'SR-01000075297', 'Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.', 'YohimbeHydrochloride', 'Amberlite CG 400', 'NSC19509', 'YOHIMBINE [MI]', 'Prestwick0_000584', 'Prestwick1_000584', 'Prestwick2_000584', 'Prestwick3_000584', 'Yohimban-16-alpha-carboxylic acid, 17-alpha-hydroxy-, methyl ester', 'YOHIMBINE [VANDF]', 'YOHIMBINUM [HPUS]', 'cid_6169', 'cid_8969', 'YOHIMBE HYDROCHLORIDE', 'YOHIMBINE [WHO-DD]', 'Lopac0_001210', 'SCHEMBL33954', 'BSPBio_000428', 'BSPBio_001236', 'GTPL102', 'KBioGR_000576', 'KBioSS_000576', 'MLS000728591', 'SPBio_002647', 'BPBio1_000472', 'Yohimbol-16alpha-carboxylic acid, methyl ester (6CI)', 'BCBcMAP01_000032', 'KBio2_000576', 'KBio2_003144', 'KBio2_005712', 'KBio3_001031', 'KBio3_001032', 'BLGXFZZNTVWLAY-SCYLSFHTSA-N', 'Bio1_000455', 'Bio1_000944', 'Bio1_001433', 'Bio2_000458', 'Bio2_000938', 'HMS1362N17', 'HMS1792N17', 'HMS1990N17', 'HMS2089G19', 'HMS2234C18', 'Tox21_110019', 'BDBM50013515', 'BDBM50203564', 'MFCD00005093', 'AKOS015902024', 'Tox21_110019_1', 'Yohimban-16-.alpha.-carboxylic acid, 17-.alpha.-hydroxy-, methyl ester', 'Yohimban-16alpha-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI)', 'CCG-205284', 'CS-5173', 'DB01392', 'GS-5751', 'SDCCGSBI-0051177.P002', 'IDI1_002213', 'MRF-0000020', 'SMP1_000320', 'NCGC00013260-01', 'NCGC00025018-05', 'NCGC00025018-06', 'NCGC00025018-07', 'NCGC00025018-10', 'NCGC00025018-11', 'NCGC00025018-17', 'HY-12715', 'SMR000470778', '17a-hydroxy-16a-methoxycarbonyl-yohimbane', 'NS00003970', 'C09256', 'D08685', 'H10057', 'EN300-19731915', 'Q412226', 'SR-01000075297-5', 'BRD-K35586044-001-02-6', 'BRD-K35586044-003-03-0', 'BRD-K35586044-003-11-3', '17.ALPHA.-HYDROXY-20-.ALPHA.-YOHIMBAN-16-.BETA.-CARBOXYLIC ACID, METHYL ESTER', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)- (9CI)', ""(1R,2S,4aR,13bS,14aS)-2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2'',3'':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester hydrochloride"", '103834-06-6', 'methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate', 'Yohimbine (Hydrochloride)', '65-19-0', 'Yohimbine', 'Yohimbine (Hydrochloride)', '65-19-0']"	354.194343	2.10926	both	mcedrug	pluskal_fda_drugs_5005_O12_id
MIJFNYMSCFYZNY-UHFFFAOYSA-N	MIJFNYMSCFYZNY	CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1	CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1	Mirodenafil (dihydrochloride)	['Mirodenafil (dihydrochloride)', '862189-96-6', 'Mirodenafil (dihydrochloride)', 'Mirodenafil (dihydrochloride)', '862189-96-6']	531.25154	1.9177200000000003	both	mcedrug	pluskal_fda_drugs_5005_O12_id
CMHHMUWAYWTMGS-UHFFFAOYSA-N	CMHHMUWAYWTMGS	CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1	CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1	Oxybuprocaine	['Oxybuprocaine', 'Benoxinate', 'Oxybucaine', '99-43-4', '2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate', 'Oxyriprocaine', 'Oxibuprokain', 'Conjucain', 'Benoxil', 'Oxibuprocainum', 'Prescaina', 'Dorsacain', 'Novesinol', 'Oxibuprocaina', 'Oxybuprocainum', 'Butoxyaminobenzoyldiethylaminoethanol', 'Novesin', 'Oxbarukain', 'Monofree oxybuprocaine', '4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid', 'S 749', '4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester', 'CHEBI:309594', 'BENZOIC ACID, 4-AMINO-3-BUTOXY-, 2-(DIETHYLAMINO)ETHYL ESTER', 'Oxybuprocaine (INN)', '4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester', 'AXQ0JYM303', '4-Amino-3-butoxybenzoic acid 2-diethylaminoethyl ester', 'OXYBUPROCAINE [INN]', 'Oxybuprocaine [INN:BAN]', 'Benoxinate;Conjucain; Dorsacain; Novesinol; Oxybucaine', 'Oxybuprocainum [INN-Latin]', 'Oxibuprocaina [INN-Spanish]', 'SMR000857098', '2-Diethylaminoethyl 4-amino-3-butoxybenzoate', 'NCGC00016667-01', 'CAS-5987-82-6', 'UNII-AXQ0JYM303', 'BRN 2288926', 'Monofree oxybuprocaine (TN)', '4-Amino-3-butoxybenzoic acid 2-(diethylamino)ethyl ester', '2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride', '4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester [German]', 'BNX', 'Minims Oxybuprocaine', '2-(4-amino-3-butoxy-benzoyl)oxyethyl-diethyl-ammonium chloride', '3-Butoxy-4-aminobenzoic acid 2-(diethylamino)ethyl ester', 'BENOXINATE [MI]', 'Prestwick0_000057', 'Prestwick1_000057', 'Prestwick2_000057', 'Prestwick3_000057', 'BENOXINATE [VANDF]', 'Epitope ID:122669', 'CHEMBL1200', '2-(diethylamino)ethyl 4-amino-3-n-butoxybenzoate', 'SCHEMBL25087', 'BSPBio_000213', 'MLS001332643', 'MLS001332644', 'SPBio_002134', 'OXYBUPROCAINE [WHO-DD]', '3-Butoxy-4-aminobenzoic acid 2-diethylaminoethyl ester', 'BPBio1_000235', 'GTPL7123', 'DTXSID7048530', 'HY-B1288A', 'CMHHMUWAYWTMGS-UHFFFAOYSA-N', 'HMS2235J23', 'HMS3369H13', 'HMS3604F05', 'BDBM50225499', 'MFCD00242863', 'AKOS005457803', 'Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester (7CI,8CI,9CI)', 'DB00892', 'NCGC00016667-02', 'NCGC00016667-05', 'BS-18026', '4675B', 'CS-0013333', 'FT-0659855', 'NS00002761', '2-(Diethylamino)ethyl4-amino-3-butoxybenzoate', 'D08319', 'D83117', '2-(Diethylamino)ethyl 4-amino-3-butoxy-benzoate', 'EN300-17989125', 'Q1530958', 'BRD-K04185004-003-03-6', 'Benoxinate hydrochloride', 'oxybuprocaine hydrochloride', '5987-82-6', 'Oxybuprocaine HCL', '2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride', 'Benoxinate HCL', 'Cebesine', 'Conjuncain', 'Dorsacaine', 'Lacrimin', 'Novesina', 'Novesine', 'Minims Benoxinate', 'Opulets Benoxinate', 'Dorsacaine hydrochloride', 'NSC-759847', 'UNII-0VE4U49K15', 'DTXSID4045393', '0VE4U49K15', 'EINECS 227-808-8', 'BENZOIC ACID, 4-AMINO-3-BUTOXY-, 2-(DIETHYLAMINO)ETHYL ESTER, MONOHYDROCHLORIDE', 'Benoxinate hydrochloride (USP)', 'Benoxinate hydrochloride [USP]', 'DTXCID2025393', 'CHEBI:31260', 'NSC 759847', 'ALTAFLUOR BENOX COMPONENT BENOXINATE HYDROCHLORIDE', 'BENOXINATE HYDROCHLORIDE COMPONENT OF ALTAFLUOR BENOX', 'oxybuprocaine monohydrochloride', 'BENOXINATE HYDROCHLORIDE (USP-RS)', 'BENOXINATE HYDROCHLORIDE [USP-RS]', 'OXYBUPROCAINE HYDROCHLORIDE (MART.)', 'OXYBUPROCAINE HYDROCHLORIDE [MART.]', 'BENOXINATE HYDROCHLORIDE (USP MONOGRAPH)', 'BENOXINATE HYDROCHLORIDE [USP MONOGRAPH]', 'OXYBUPROCAINE HYDROCHLORIDE (EP MONOGRAPH)', 'OXYBUPROCAINE HYDROCHLORIDE [EP MONOGRAPH]', 'Prestwick_896', 'Benoxil (TN)', '2-((4-amino-3-butoxybenzoyl)oxy)-N,N-diethylethanaminium chloride', 'OXIBUPROCAINE CHLORIDE', 'MLS002154187', 'SCHEMBL212440', 'CHEMBL1200654', 'Benoxinate hydrochloride, >=98%', '2-(diethylamino)ethyl 4-amino-3-butoxybenzoate;hydrochloride', 'HMS1568K15', 'Pharmakon1600-01505502', '2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate monohydrochloride', 'AMY24736', 'BCP13054', 'HY-B1288', 'Oxybuprocaine hydrochloride (JP17)', 'Tox21_110553', 'BENOXINATE HYDROCHLORIDE [MI]', 'MFCD00012512', 'NSC759847', 's4229', 'AKOS016010466', 'Tox21_110553_1', 'CCG-213472', 'BENOXINATE HYDROCHLORIDE [VANDF]', 'Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester,monohydrochloride', 'NCGC00016667-04', 'OXYBUPROCAINE HYDROCHLORIDE [JAN]', 'AS-73539', 'SMR001233478', 'OXYBUPROCAINE HYDROCHLORIDE [WHO-DD]', 'CS-0013060', 'FT-0635932', 'NS00082365', 'SW197016-3', 'BENOXINATE HYDROCHLORIDE [ORANGE BOOK]', 'D01768', 'E78665', 'A832522', 'SR-01000841198', '2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate HCl', 'SR-01000841198-3', 'Q27114248', 'Benoxinate hydrochloride, meets USP testing specifications', '2-(Diethylamino)ethyl 4-amino-3-butyloxybenzoate monohydrochloride', '4-Amino-3-Butoxybenzoic Acid Diethylaminoethyl Ester Hydrochloride', 'Oxybuprocaine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Benoxinate hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)', 'Oxybuprocaine', 'Oxybuprocaine hydrochloride', '5987-82-6']	308.209993	2.04857	positive	mcedrug	pluskal_fda_drugs_5005_O12_id
KORNTPPJEAJQIU-KJXAQDMKSA-N	KORNTPPJEAJQIU	C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3c4c(c[nH]c4ccc3)CC21	C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21	cabergoline	"['cabergoline', '81409-90-7', 'Dostinex', 'Cabaser', 'Cabergolina', 'Cabergolinum', 'Cabergolinum [Latin]', 'Cabergolina [Spanish]', 'FCE-21336', 'Velactis', 'FCE 21336', 'Caberlin', 'UNII-LL60K9J05T', '1-((6-Allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea', 'BRN 6020775', 'CHEBI:3286', 'LL60K9J05T', 'DTXSID6022719', 'Cabaseril', 'DTXCID502719', 'Cabergoline [USAN:USP:INN:BAN]', ""1-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea"", 'MFCD00867887', 'Cabergolinum (Latin)', '1-[(6-allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea', '(8R)-6-allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide', 'CABERGOLINE (MART.)', 'CABERGOLINE [MART.]', 'CABERGOLINE (USP-RS)', 'CABERGOLINE [USP-RS]', '(6aR,9R,10aR)-7-allyl-N-(3-(dimethylamino)propyl)-N-(ethylcarbamoyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide', '(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide', 'Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propenyl)-, (8-beta)-', 'Ergoline-8beta-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propenyl)-', 'CABERGOLINE (EP MONOGRAPH)', 'CABERGOLINE [EP MONOGRAPH]', 'Sogilen', 'CABERGOLINE (USP MONOGRAPH)', 'CABERGOLINE [USP MONOGRAPH]', 'Cabergoline (USAN:USP:INN:BAN)', 'CABERGOLINE (EMA EPAR VETERINARY)', 'CABERGOLINE [EMA EPAR VETERINARY]', 'Dostinex (TN)', '(8beta)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide', '1-[3-(dimethylamino)propyl]-3-ethyl-1-{[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]carbonyl}urea', 'Cabaser (TN)', 'CAS-81409-90-7', 'SR-05000001493', '(8R)-6-allyl-N-(3-(dimethylamino)propyl)-N-(ethylcarbamoyl)ergoline-8-carboxamide', '1-((6-allylergoline-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea', '1-[(6-allylergolin-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea', 'NCGC00167821-01', '(8beta)-N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propenyl)-ergoline-8-carboxamide', '(8beta)-N-(3-(dimethylamino)propyl)-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide', 'CG-101', 'CABERGOLINE [MI]', 'CABERGOLINE [INN]', 'CABERGOLINE [JAN]', 'CABERGOLINE [USAN]', 'GTPL37', 'CABERGOLINE [VANDF]', 'SCHEMBL42292', 'CABERGOLINE [WHO-DD]', 'BIDD:GT0775', 'Cabergoline (JAN/USP/INN)', 'CHEMBL1201087', 'Cabergoline, >=98% (HPLC)', 'CABERGOLINE [ORANGE BOOK]', 'G02CB03', 'N04BC06', 'KORNTPPJEAJQIU-KJXAQDMKSA-N', 'HMS2090A09', 'HMS3886H05', 'Tox21_112589', 'BDBM50426497', 's5842', ""1-Ethyl-3-(3'-dimethylaminopropyl)-3-(6'-allylergoline-8'beta-carbonyl)urea"", 'AKOS015961587', 'Tox21_112589_1', 'DB00248', 'FCE-21336FCE-21336', 'NCGC00344544-01', '(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-prop-2-en-1-ylergoline-8-carboxamide', 'AC-26126', 'Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propen-1-yl)-, (8beta)-', 'HY-15296', 'MS-28208', 'Cabergoline 1000 microg/mL in Acetonitrile', 'NS00001091', 'C08187', 'D00987', 'F17353', 'AB01275484-01', 'EN300-19767804', 'Q423308', 'SR-05000001493-1', 'SR-05000001493-2', 'BRD-K86882815-001-01-6', 'Cabergoline, European Pharmacopoeia (EP) Reference Standard', 'Cabergoline, United States Pharmacopeia (USP) Reference Standard', 'ETHYL4-METHYL-2-PYRIDIN-3-YL-1,3-THIAZOLE-5-CARBOXYLATE', '1-[(6-Allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)-propyl]-3-ethylurea', '6-allyl-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-ergoline-8beta-carboxamide', 'N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-allyl-ergoline-8beta-carboxamide', '(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide', '(9R,10aR)-7-allyl-N-(3-(dimethylamino)propyl)-N-(ethylcarbamoyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide', '1-[3-(dimethylamino)propyl]-3-ethyl-1-[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carbonyl]urea', 'Cabergoline; 1-Ethyl-3-[3-(dimethylamino)propyl]-3-[[(6aR,9R,10aR)-7-(prop-2-enyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]carbonyl]urea', 'ERGOLINE-8.BETA.-CARBOXAMIDE, N-(3-(DIMETHYLAMINO)PROPYL)-N-((ETHYLAMINO)CARBONYL)-6-(2-PROPENYL)-', 'cabergoline', 'Cabergoline', '81409-90-7']"	451.294725	2.656060000000001	positive	mcedrug	pluskal_fda_drugs_5005_O12_id
QIVBCDIJIAJPQS-VIFPVBQESA-N	QIVBCDIJIAJPQS	NC(Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	L-tryptophan	"['L-tryptophan', 'tryptophan', '73-22-3', 'h-Trp-oh', 'L-Tryptophane', '(S)-Tryptophan', 'Tryptophane', 'trofan', 'tryptacin', 'Ardeytropin', 'Optimax', 'Pacitron', '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid', 'Indole-3-alanine', 'Kalma', 'L-beta-3-Indolylalanine', 'L-Tryptofan', 'L-Trp', 'L-(-)-Tryptophan', '3-Indol-3-ylalanine', '(-)-Tryptophan', 'Tryptophan (H-3)', '1-beta-3-Indolylalanine', 'triptofano', 'Tryptophanum', 'Tryptan', 'Lyphan', '1beta-3-Indolylalanine', 'Tryptophan (VAN)', 'Triptofano [Spanish]', 'Tryptophanum [Latin]', '1H-Indole-3-alanine', 'Tryptophan, L-', '2-Amino-3-indolylpropanoic acid', 'L(-)-Tryptophan', '(L)-TRYPTOPHAN', '(S)-alpha-Amino-1H-indole-3-propanoic acid', 'Tryptophane [French]', ""alpha'-Amino-3-indolepropionic acid"", 'Tryptophan [USAN:INN]', 'L-alpha-amino-3-indolepropionic acid', 'EH 121', 'L-alpha-Aminoindole-3-propionic acid', 'trp', 'Sedanoct', '(S)-alpha-Aminoindole-3-propionic acid', 'Trytophan-', 'CCRIS 617', '1H-Indole-3-alanine (VAN)', 'HSDB 4142', 'Alanine, 3-indol-3-yl-', 'NCI-C01729', 'AI3-18478', 'L-Alanine, 3-(1H-indol-3-yl)-', '1H-Indole-3-alanine, (S)-', 'alpha-Amino-3-indolepropionic acid, L-', 'CHEBI:16828', '(S)-alpha-amino-beta-(3-indolyl)-propionic acid', 'UNII-8DUH1N11BX', '(S)-2-Amino-3-(3-indolyl)propionic acid', 'EINECS 200-795-6', '8DUH1N11BX', 'NSC 13119', 'Indole-3-propionic acid, alpha-amino-', '1H-Indole-3-propanoic acid, alpha-amino-, (S)-', 'Propionic acid, 2-amino-3-indol-3-yl-', 'DTXSID5021419', 'Lopac-T-0254', 'MFCD00064340', 'NSC-13119', 'Tryptophan ((-),l,s)', '(S)-alpha-Amino-beta-indolepropionic acid', 'CHEMBL54976', 'DTXCID801419', 'EC 200-795-6', '(S)-2-Amino-3-(1H-indol-3-yl)propanoic acid', 'Tryptophanum (Latin)', 'TRYPTOPHAN (II)', 'TRYPTOPHAN [II]', 'TRYPTOPHAN (MART.)', 'TRYPTOPHAN [MART.]', 'Htrp', 'l-b-3-Indolylalanine', 'TRYPTOPHAN (EP MONOGRAPH)', 'TRYPTOPHAN [EP MONOGRAPH]', 'Levotryptophan', 'TRYPTOPHAN (USP MONOGRAPH)', 'TRYPTOPHAN [USP MONOGRAPH]', 'beta-3-indolylalanine', 'CAS-73-22-3', 'Propionic acid, 2-amino-3-indol-3-yl', 'L-Tryptophan (9CI)', 'Tryptophan (USP/INN)', '(S)-a-Amino-b-indolepropionic acid', 'N-ACETYLTRYPTOPHAN IMPURITY A (EP IMPURITY)', 'N-ACETYLTRYPTOPHAN IMPURITY A [EP IMPURITY]', '(S)-a-Aminoindole-3-propionic acid', 'Alanine, 3-indol-3-yl', 'L-Tryptophan-13C11,15N2', '(2S)-2-amino-3-(1H-indol-3-yl)propanoate', 'trytophan', '(S)-a-Amino-1H-indole-3-propanoic acid', 'TRP-01', 'L-Trytophan', '1qaw', '80206-30-0', 'L-Tryptophan,(S)', 'L-Trp-OH', '2a4m', 'H-L-Trp-OH', 'TRYPTOPHAN [MI]', 'L-Tryptophan (JP17)', 'TRYPTOPHAN [INN]', 'S(-)-1-alpha-Aminoindole-3-propionic acid', 'TRYPTOPHAN [HSDB]', 'TRYPTOPHAN [INCI]', 'TRYPTOPHAN [USAN]', 'Tryptophan (L-Tryptophan)', 'TRYPTOPHAN [VANDF]', 'Tryptophan, L- (8CI)', 'bmse000050', 'bmse000868', 'bmse001017', 'Epitope ID:136043', 'T 0254', 'L-TRYPTOPHAN [FCC]', 'L-TRYPTOPHAN [JAN]', 'SCHEMBL7328', '2-Amino-3-indolylpropanoate', '(S)-(-)-2-Amino-3-(3-indolyl)propionic Acid', '(S)-1H-Indole-3-alanine', 'Lopac0_001183', 'GTPL717', 'L-TRYPTOPHAN [VANDF]', 'MLS001056750', 'DivK1c_000457', 'L-TRYPTOPHAN [USP-RS]', '(s)-a-amino-b-indolepropionate', '151A3008-4CFE-40C9-AC0B-467EF0CB50EA', '(S)-a-Aminoindole-3-propionate', 'BDBM21974', 'HMS501G19', 'KBio1_000457', 'N06AX02', '3-(1H-indol-3-yl)-L-Alanine', 'L-a-Amino-3-indolepropionic acid', 'NINDS_000457', 'QIVBCDIJIAJPQS-VIFPVBQESA-N', 'alpha-Aminoindole-3-propionic acid', 'HMS3263N07', 'Pharmakon1600-01500600', '202406-50-6', 'HY-N0623', 'STR02722', '(S)-alpha-Aminoindole-3-propionate', 'Tox21_201246', 'Tox21_300359', 'Tox21_501183', 'NSC757373', 's3987', '(s)-alpha-amino-beta-indolepropionate', 'L-Tryptophan, Vetec(TM), 98.5%', '(S)-a-Amino-1H-indole-3-propanoate', 'AKOS015854052', 'Indoe-3-propionic acid, alpha-amino-', 'AM82273', 'CCG-205257', 'CS-W020011', 'DB00150', 'LP01183', 'NSC-757373', 'SDCCGSBI-0051150.P002', 'IDI1_000457', 'NCGC00015994-01', 'NCGC00094437-01', 'NCGC00094437-02', 'NCGC00094437-03', 'NCGC00094437-04', 'NCGC00094437-08', 'NCGC00254424-01', 'NCGC00258798-01', 'NCGC00261868-01', '(S)-alpha-Amino-1H-indole-3-propanoate', 'AC-17050', 'BP-13286', 'IS_TRYPTOPHAN-2,4,5,6,7-D5', 'SMR000326686', 'TS-04426', 'L-Tryptophan, BioUltra, >=99.5% (NT)', 'EU-0101183', 'NS00003513', 'T0541', '(S)-Tryptophan 1H-Indole-3-alanine, (S)-', 'EN300-52634', 'C00078', 'D00020', 'L-.ALPHA.-AMINO-3-INDOLEPROPIONIC ACID', 'L-Tryptophan, reagent grade, >=98% (HPLC)', 'M02943', 'P16427', 'AB00373874_05', 'L-Tryptophan, Vetec(TM) reagent grade, >=98%', '(S)-2-amino-3-(1H-Indol-3-yl)-propionic acid', 'A837752', 'L-Tryptophan, Cell Culture Reagent (H-L-Trp-OH)', 'Q181003', 'SR-01000075590', '4-(3-METHOXYANILINO)-4-OXOBUT-2-ENOICACID', 'SR-01000075590-1', 'F0001-2364', 'Z756440056', '1H-INDOLE-3-PROPANOIC ACID, .ALPHA.-AMINO-, (S)-', 'L-Tryptophan, certified reference material, TraceCERT(R)', 'Tryptophan, European Pharmacopoeia (EP) Reference Standard', 'L-Tryptophan, United States Pharmacopeia (USP) Reference Standard', 'L-Tryptophan, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 99.0-101.0%', 'L-tryptophan', 'L-Tryptophan', '73-22-3']"	204.089878	0.6391699999999996	both	mcedrug	pluskal_fda_drugs_5005_O13_id
UWYHMGVUTGAWSP-JKIFEVAISA-N	UWYHMGVUTGAWSP	Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1	Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2ccccc2)no1	oxacillin	['oxacillin', 'Oxazocillin', '66-79-5', 'Oxazocilline', 'MPI-penicillin', 'Oxacilina', 'Ossacillina', 'Oxacilline', 'Oxacillinum', 'Prostaphlyn', 'Bactocill', 'Prostaphlin', 'MPi-PC', 'OXACILLIN SODIUM', '5-Methyl-3-phenyl-4-isoxazolyl-penicillin', 'Oxacilina [INN-Spanish]', 'Oxacilline [INN-French]', 'Oxacillinum [INN-Latin]', 'CHEBI:7809', '(5-methyl-3-phenyl-4-isoxazolyl)penicillin', 'EINECS 200-635-5', 'UNII-UH95VD7V76', 'Oxacillin (INN)', 'Penicillin, (5-methyl-3-phenyl-4-isoxazolyl)-', 'UH95VD7V76', '(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid', '(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXSID8023397', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino]-7-oxo-, (2S,5R,6R)-', 'Methylphenylisoxazolyl Penicillin', 'Ossacillina [DCIT]', 'OXACILLIN [INN]', 'Oxacilina (INN-Spanish)', 'Oxacilline (INN-French)', 'Oxacillinum (INN-Latin)', 'Oxacillin [INN:BAN]', 'OXACILLIN (MART.)', 'OXACILLIN [MART.]', '(2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-phenyl-1,2-oxazole-4-amido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '1173-88-2', 'Penicillin, Methylphenylisoxazolyl', 'Oxacilina (TN)', 'MPI-penicillin; MPi-PC', 'oxacillina', 'Oxacillin,(S)', '(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2S-(2alpha,5alpha,6beta))-', 'OXACILLIN [MI]', 'OXACILLIN [VANDF]', 'CHEMBL819', 'Epitope ID:181859', 'OXACILLIN [WHO-DD]', 'SCHEMBL3817', 'DTXCID403397', 'GTPL10943', 'HY-B0925A', 'J01CF04', 'phenylisoxazole-4-carboxamido)-7-', 'BDBM50350483', 'DB00713', '2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamide)-7-oxo-', '5-Methyl-3-phenyl-4-isooxazolylpenicillin', 'oxo-4-thia-1-azabicyclo[3.2.0]heptane-', 'CS-0013715', 'NS00000572', 'C07334', 'D08307', '(2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-', 'EN300-19766050', 'Q418725', 'BRD-K96786677-236-01-6', 'BRD-K96786677-236-02-4', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((5-METHYL-3-PHENYL-4-ISOXAZOLYL)CARBONYL)AMINO)-7-OXO-,(2S,5R,6R)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2S-(2.alpha.,5.alpha.,6.beta.))-', 'Oxacillin sodium salt', 'Sodium oxacillin', 'Oxabel', 'Micropenin', 'Bristopen', 'Oxacillin sodium anhydrous', 'Stapenor', 'Resistopen', 'Staphcillin V', 'Oxacillin (sodium salt)', 'CHEBI:52134', 'Bactocill In Plastic Container', '4TWD2995UP', 'DTXSID9048980', 'Anhydrous oxacillin sodium', 'SQ-16423', 'Oxabel Sodium salt', 'DTXCID5028906', 'NSC-527712', 'Monosodium oxacillin', 'sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate', 'Sodium methylphenylisoaxazolylpenicillin', 'Oxacillin sodium (VAN)', 'CHEBI:7810', 'OXACILLIN SODIUM (MART.)', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((5-METHYL-3-PHENYL-4-ISOXAZOLYL)CARBONYL)AMINO)-7-OXO-, SODIUM SALT (1:1), (2S,5R,6R)-', 'OXACILLIN SODIUM (USP-RS)', 'sodium (2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-phenylisoxazole-4-carboxamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate', 'ANHYDROUS OXACILLIN SODIUM (MART.)', 'ANHYDROUS OXACILLIN SODIUM [MART.]', '5-Methyl-3-phenyl-4-isoxazolyl penicillin, sodium', 'NSC-757253', 'OXACILLIN SODIUM (USP MONOGRAPH)', 'BRL 1400', 'Oxacillin Sodium [USP]', '7240-38-2', 'EINECS 214-636-3', 'NSC 527712', 'OXACILLIN SODIUM MONOHYDRATE (MART.)', 'UNII-4TWD2995UP', 'OXACILLIN SODIUM MONOHYDRATE (EP MONOGRAPH)', 'Oxacillin, Sodium', 'Sodium, Oxacillin', 'NCGC00183361-01', 'NSC527712', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, monosodium salt, monohydrate, (2S-(2alpha,5alpha,6beta))-', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((5-METHYL-3-PHENYL-4-ISOXAZOLYL)CARBONYL)AMINO)-7-OXO-, SODIUM SALT, HYDRATE (1:1:1), (2S,5R,6R)-', 'CHEMBL693', 'SCHEMBL41165', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta))-', 'MLS000069542', 'OXACILLIN SODIUM [WHO-DD]', 'HMS3714G11', 'HY-B0925', 'sodium;(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate', 'Tox21_113439', 'BDBM50248015', 'AKOS015896457', 'Oxacillin, Monosodium Salt, Anhydrous', 'CCG-220675', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, monosodium salt, (2S,5R,6R)-', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamido)-7-oxo-, monosodium salt', 'AS-82071', 'SMR000058841', 'Sodium (2S-(2alpha,5alpha,6beta))-3,3-dimethyl-6-(((5-methyl-3-phenylisoxazol-4-yl)carbonyl)amino)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate', 'CAS-1173-88-2', 'O0353', 'D97506', 'W-108566', 'Q27123265', 'Oxacillin sodium, Antibiotic for Culture Media Use Only', 'oxacillin', 'Oxacillin (sodium salt)', '1173-88-2']	401.104542	1.4058799999999996	negative	mcedrug	pluskal_fda_drugs_5005_O13_id
QPPBRPIAZZHUNT-UHFFFAOYSA-N	QPPBRPIAZZHUNT	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)ncc1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)ncc1	sulfamerazine	"['sulfamerazine', '127-79-7', 'Sulphamerazine', 'Sulfamethyldiazine', 'Sulfamerazin', 'Methylsulfazine', 'Cremomerazine', 'Sulfameradine', 'Metilsulfadiazin', 'Kelamerazine', 'Methylpyrimal', 'Metilsulfazin', 'Sulfamerazina', 'Sulfamerazinum', 'Percoccide', 'Pyralcid', 'Septacil', 'Septosyl', 'Solumedin', 'Sumedine', 'Mebacid', 'Mesulfa', 'Romezin', '2-Sulfa-4-methylpyrimidine', 'Veta-Merazine', '4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide', 'Debenal-M', 'Pirimal-M', 'Pyrimal M', 'Methylsulfazin', 'Solfamerazina', 'N-(4-Methyl-2-pyrimidyl)sulfanilamide', 'Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-', '2-(Sulfanilamido)-4-methylpyrimidine', '2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine', '4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide', '2643-RP', 'RP 2632', '(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin', 'A-310', '2-Sulfanilamido-4-methylpyrimidine', 'Sulfamerazinum [INN-Latin]', 'N1-(4-Methyl-2-pyrimidinyl)sulfanilamide', 'Sulfamerazina [INN-Spanish]', 'NSC 27259', 'Sulfanilamide, N1-(4-methyl-2-pyrimidinyl)-', 'CHEBI:102130', 'UNII-UR1SAB295F', '2632 R. P.', 'EINECS 204-866-2', 'N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide', 'UR1SAB295F', 'NSC-27259', 'RP2632', 'Solumedine', '2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine', 'BRN 0249133', 'N(sup 1)-(4-Methyl-2-pyrimidinyl)sulfanilamide', 'Sulfamerazine-13C6', 'Sulfamerazine (INN)', 'DTXSID0023612', '4-Amino-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide', 'AI3-08026', 'Sulfanilamide, N(sup 1)-(4-methyl-2-pyrimidinyl)-', 'MLS000551747', '4-amino-N-(4-methylpyrimidin-2-yl)benzene-1-sulfonamide', 'DTXCID603612', 'Sulfamerazine [USP:INN:BAN]', '5-25-10-00167 (Beilstein Handbook Reference)', 'MFCD00023212', 'SULFOSE COMPONENT SULFAMERAZINE', 'TERFONYL COMPONENT SULFAMERAZINE', 'LANTRISUL COMPONENT SULFAMERAZINE', 'SULFALOID COMPONENT SULFAMERAZINE', 'NCGC00016386-01', 'NEOTRIZINE COMPONENT SULFAMERAZINE', 'CAS-127-79-7', 'SMR000145672', 'SULFAMERAZINE COMPONENT OF SULFOSE', 'SULFAMERAZINE COMPONENT OF TERFONYL', 'SULFAMERAZINE COMPONENT OF LANTRISUL', 'SULFAMERAZINE COMPONENT OF SULFALOID', 'Solfamerazina [DCIT]', 'SULFAMERAZINE COMPONENT OF NEOTRIZINE', 'Sulfamerazine 100 microg/mL in Acetonitrile', 'TRIPLE SULFOID COMPONENT SULFAMERAZINE', 'SULFAMERAZINE [INN]', 'SULFAMERAZINE COMPONENT OF TRIPLE SULFOID', 'Sulfamerazinum (INN-Latin)', 'Sulfamerazina (INN-Spanish)', 'SULFAMERAZINE (MART.)', 'SULFAMERAZINE [MART.]', 'SULFAMERAZINE (USP-RS)', 'SULFAMERAZINE [USP-RS]', 'Sulfamerazine (USP:INN:BAN)', '4-Amino-N-(4-methyl-pyrimidin-2-yl)-benzenesulfonamide', 'SULFAMERAZINE (EP MONOGRAPH)', 'SULFAMERAZINE [EP MONOGRAPH]', '4-amino-N-(4-methylpyrimidin-2-yl)', 'SULFADIMIDINE IMPURITY A (EP IMPURITY)', 'SULFADIMIDINE IMPURITY A [EP IMPURITY]', 'SR-01000684857', 'ulfamerazine', '(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin [German]', 'Prestwick_17', '4-Amino-N-(4-methyl-2-pyrimidyl)benzenesulfonamide; Sulfamerazine; Sulfadimidine Imp. A (Pharmeuropa); Sulfadimidine Impurity A', 'Monomethylsulfadiazine', 'Spectrum_000003', 'N1-(4-Methylpyrimidin-2-yl)sulfanilamide', 'Opera_ID_988', 'Prestwick0_000694', 'Prestwick1_000694', 'Prestwick2_000694', 'Prestwick3_000694', 'Spectrum2_001320', 'Spectrum3_001363', 'Spectrum4_000343', 'Spectrum5_001413', '2(p-Aminobenzolsulfonamido)-4-methylpyrimidin', 'SULFAMERAZINE [MI]', 'CHEMBL438', 'Epitope ID:122236', 'N(sup1)-(4-Methyl-2-pyrimidinyl)sulfanilamide', 'SCHEMBL33999', 'BSPBio_000847', 'BSPBio_002886', 'KBioGR_000745', 'KBioSS_000343', 'SULFAMERAZINE [VANDF]', 'MLS001201765', 'DivK1c_000563', 'SPECTRUM1500547', 'SPBio_001419', 'SPBio_002768', 'SULFAMERAZINE [WHO-DD]', 'SULFAMERAZINE FISH GRADE', 'BPBio1_000933', 'GTPL12640', 'HMS501M05', 'KBio1_000563', 'KBio2_000343', 'KBio2_002911', 'KBio2_005479', 'KBio3_002106', 'NINDS_000563', 'HMS1570K09', 'HMS1921A15', 'HMS2092I17', 'HMS2097K09', 'HMS2234D16', 'HMS3374K04', 'HMS3652I03', 'HMS3714K09', 'Pharmakon1600-01500547', 'SULFAMERAZINE [GREEN BOOK]', 'SULFAMERAZINE [ORANGE BOOK]', 'AMY23374', 'HY-B0512', 'NSC27259', 'Tox21_110411', 'CCG-39258', 'NSC757325', 's3132', 'AKOS005143010', 'Tox21_110411_1', 'DB01581', 'KS-5323', 'NSC-757325', 'IDI1_000563', 'NCGC00016386-02', 'NCGC00016386-03', 'NCGC00016386-06', 'NCGC00094787-01', 'NCGC00094787-02', ""N'-(4-Methyl-2-pyrimidyl) sulfanilamide"", 'SULFAMERAZINE (TRISULFAPYRIMIDINES)', 'TRISULFAPYRIMIDINES (SULFAMERAZINE)', 'SBI-0051521.P003', 'Sulfamerazine, ReagentPlus(R), >=99.0%', 'AB00052096', 'FT-0631745', 'FT-0645132', 'NS00000004', 'SW196334-3', 'Sulfamerazine 1000 microg/mL in Acetonitrile', 'Sulfamerazine, Vetec(TM) reagent grade, 98%', '2-(p-Aminobenzosulfonamido)-4-methylpyrimidine', 'D02435', 'D84140', 'EN300-202655', 'AB00052096-13', 'AB00052096_15', 'AB00052096_16', 'A805747', 'Q415196', 'Sulfamerazine, VETRANAL(TM), analytical standard', 'Q-201761', 'SR-01000684857-2', 'SR-01000684857-4', 'BRD-K93524252-001-05-6', 'BRD-K93524252-001-15-5', 'F2190-0484', 'N(SUP 1)-(4-METHYL-2- PYRIMIDINYL)SULFANILAMIDE', 'TRISULFAPYRIMIDINES (SULFAMERAZINE) [ORANGE BOOK]', 'Z1954804578', 'Sulfamerazine, European Pharmacopoeia (EP) Reference Standard', 'Sulfamerazine, United States Pharmacopeia (USP) Reference Standard', 'Sulfamerazine, Pharmaceutical Secondary Standard; Certified Reference Material', 'sulfamerazine', 'Sulfamerazine', '127-79-7']"	264.068097	0.2440799999999995	positive	mcedrug	pluskal_fda_drugs_5005_O13_id
TZKBVRDEOITLRB-UHFFFAOYSA-N	TZKBVRDEOITLRB	Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	1257628-77-5	['1257628-77-5', 'GZD824', 'olverembatinib', 'GZD-824', '3-((1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'HQP1351', '4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', 'GZD 824', 'Olverembatinib [USAN]', 'HQP-1351', 'KV1M7Q3CBP', 'CHEMBL2316582', 'D-824', 'Benzamide, 4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-', 'Olverembatinib dimesylate', 'HQP1351 DIMESYLATE', 'HQP-1351 DIMESYLATE', '4-Methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)benzamide', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', 'Benzamide, 4-methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-', '4-Methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide', 'T3X', 'HQP1351 free base', 'HQP-1351 free base', 'UNII-KV1M7Q3CBP', 'OLVEREMBATINIB [INN]', 'SCHEMBL3424528', 'OLVEREMBATINIB [WHO-DD]', 'GTPL10630', 'EX-A829', 'TZKBVRDEOITLRB-UHFFFAOYSA-N', 'BCP07502', 'BDBM50425780', 'MFCD26142930', 'WHO 11221', 'AKOS026750647', 'CS-1444', 'SB16617', 'compound 10a [PMID: 23301703]', 'NCGC00351607-06', 'AC-35436', 'AS-75170', 'HY-15666', 'SY311902', 'FT-0700150', 'C72036', 'A899056', 'J-690110', '3-[(1H-Pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide', 'GZD824 Dimesylate', '1421783-64-3', 'GZD-824 Dimesylate', 'Olverembatinib (dimesylate)', 'D-824 dimesylate', 'NPJ9AW8AZR', '3-((1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide dimethanesulfonate', 'methanesulfonic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide', '4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide; bis(methanesulfonic acid)', 'Benzamide, 4-methyl-N-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1H-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-, methanesulfonate (1:2)', 'UNII-NPJ9AW8AZR', 'SCHEMBL14953403', 'LEVIGHXVOVROGW-UHFFFAOYSA-N', 'GLXC-90385', 'HMS3653C17', 'BCP11025', 'EX-A1365', 'HY-15666A', 'AKOS026750482', 'CCG-270412', 'AC-35746', 'MS-31246', 'CS-0020021', 'S7194', 'SW219345-1', '4-Methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide dimesylate', '1257628-77-5', 'Olverembatinib (dimesylate)', '1421783-64-3']	532.219844	3.5473300000000023	both	mcedrug	pluskal_fda_drugs_5005_O13_id
BLGXFZZNTVWLAY-DIRVCLHFSA-N	BLGXFZZNTVWLAY	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4	Rauwolscine	"['Rauwolscine', 'alpha-Yohimbine', '131-03-3', 'Corynanthidine', 'Isoyohimbine', 'Mesoyohimbine', 'meso-Yohimbine', '.alpha.-Yohimbine', 'Methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate', 'T4LJ7LU45W', 'CHEMBL10347', 'methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate', 'DTXSID2045608', 'CHEBI:48562', '17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester', 'NCGC00017260-05', 'methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate', '17-alpha-Hydroxy-20-alpha-yohimban-16-beta-carboxylic acid methyl ester', '20-alpha-Yohimban-16-beta-carboxylic acid, 17-alpha-hydroxy-, methyl ester', '[3H]rauwolscine', ""(1S,2S,4aS,13bS,14aS)-Methyl 2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate"", 'methyl hydroxy[?]carboxylate', 'SR-01000075289', 'UNII-T4LJ7LU45W', 'yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)-', 'EINECS 205-006-9', 'I+/--Yohimbin', 'Spectrum_001458', 'Prestwick0_000577', 'Prestwick1_000577', 'Prestwick2_000577', 'Prestwick3_000577', 'Spectrum2_000870', 'Spectrum3_001761', 'Spectrum4_000319', 'Spectrum5_001121', 'Rauwolscine (6CI,7CI)', 'Rauwolscine;[3H]rauwolscine', 'Lopac0_001093', 'BSPBio_000394', 'BSPBio_003221', 'GTPL136', 'GTPL223', 'KBioGR_000938', 'KBioSS_001938', 'YOHIMBINE, .ALPHA.-', 'DivK1c_000414', 'SCHEMBL244514', 'SPBio_000919', 'SPBio_002613', 'BPBio1_000434', '.ALPHA.-YOHIMBINE [MI]', 'Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.', 'DTXCID0025608', 'KBio1_000414', 'KBio2_001938', 'KBio2_004506', 'KBio2_007074', 'KBio3_002721', 'NINDS_000414', 'Tox21_110811', 'BDBM50026636', '-Yohimbine;Corynanthidine;Isoyohimbine', 'AKOS032948426', 'CCG-205170', 'SDCCGMLS-0066742.P001', 'SDCCGSBI-0051063.P003', 'IDI1_000414', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- (9CI)', '.ALPHA.-YOHIMBINE [EP IMPURITY]', 'NCGC00017260-06', 'CAS-131-03-3', 'FS-10296', 'AB00514662', 'NS00079316', '5-AMINO-1-BENZOTHIOPHENE-2-CARBOXYLICACID', 'Q7296272', 'SR-01000075289-6', 'SR-01000075289-7', 'SR-01000075289-8', 'BRD-K77474816-003-04-2', 'BRD-K77474816-003-05-9', 'BRD-K77474816-003-09-1', 'YOHIMBINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'METHYL 17.ALPHA.-HYDROXY-20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE', '20alpha-Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI)', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-beta,17-alpha,20-alpha)-', 'Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (17alpha,20alpha)-', '112350-93-3', 'YOHIMBAN-16-CARBOXYLIC ACID, 17-HYDROXY-, METHYL ESTER, (16.BETA.,17.ALPHA.,20.ALPHA.)-', 'Rauwolscine (hydrochloride)', '6211-32-1', 'Rauwolscine', 'Rauwolscine (hydrochloride)', '6211-32-1']"	354.194343	2.10926	both	mcedrug	pluskal_fda_drugs_5005_O13_id
FEBLZLNTKCEFIT-VSXGLTOVSA-N	FEBLZLNTKCEFIT	CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	FLUOCINOLONE ACETONIDE	"['FLUOCINOLONE ACETONIDE', '67-73-2', 'Synalar', 'Fluonid', 'Synamol', 'Synandone', 'Coriphate', 'Dermalar', 'Flucinar', 'Fluovitif', 'Flupollon', 'Percutina', 'Radiocin', 'Retisert', 'Synandrone', 'Tefunote', 'Jellin', 'Localyn', 'Sinalar', 'Synemol', 'Synotic', 'Synsac', 'Fluocet', 'Omniderm', 'Derma-smoothe/fs', 'Synalar-HP', 'Fluotrex', 'Localyn Syntex', 'Cortiplastol', 'Prodermin', 'Iluvien', 'Fs Shampoo', 'Flucort', 'Capex', 'Fluocinolonacetonidum', 'Fluocinolone 16,17-acetonide', 'Dermatin (steroid)', 'Fluzon', '6alpha-Fluorotriamcinolone acetonide', 'Fluocinoloni acetonidum', 'RS-1401 AT', 'Acetonide de fluocinolone', 'Oto-synalar', 'Acetonida de fluocinolona', 'Fluocinolone (Acetonide)', 'RS 1401AT', 'Flucinolone acetonide', 'Fluocinoloni acetonidum [INN-Latin]', 'NSC-92339', 'Fluocinolide (acetate)', 'CCRIS 3250', 'Dermotic', '6alpha,9alpha-Difluoro-16alpha-hydroxyprednisolone 16,17-acetonide', 'component of Neo-Synalar', 'HSDB 3083', 'Flucort-N', 'UNII-0CD5FD6S2M', 'EINECS 200-668-5', '0CD5FD6S2M', 'NSC 92339', 'Acetonide de fluocinolone [INN-French]', 'YUTIQ', 'Acetonida de fluocinolona [INN-Spanish]', 'DTXSID0040674', 'CHEBI:31623', 'acetonido de fluocinolona', 'Fluocinolone acetonide (Flucort-N)', 'NSC92339', 'MFCD00010525', '6alpha,9-Difluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, cyclic 16,17-acetal with acetone', '6-alpha,9-alpha-Difluoro-16-alpha-hydroxyprednisolone 16,17-acetonide', 'Fluocinolone acetonide intravitreal implant', 'MLS000028545', 'MLS001076276', 'Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-', 'Pregna-1,4-diene-3,20-dione, 6alpha,9-difluoro-11beta,16alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'DTXCID8020674', 'Fluzon (Steroid)', 'Fluzon [Steroid]', 'SMR000058329', 'Fluocinolone acetonide [USAN:USP:INN:JAN]', 'OTOVEL COMPONENT FLUOCINOLONE ACETONIDE', 'Fluocinolone acetonide [DCIT]', 'ILUVIEN COMPONENT FLUOCINOLONE ACETONIDE', 'TRI-LUMA COMPONENT FLUOCINOLONE ACETONIDE', 'FLUOCINOLONE ACETONIDE COMPONENT OF ILUVIEN', 'FLUOCINOLONE ACETONIDE COMPONENT OF OTOVEL', 'OTOVEL COMPONENT OF FLUOCINOLONE ACETONIDE', 'FLUOCINOLONE ACETONIDE COMPONENT OF TRI-LUMA', 'NEO-SYNALAR COMPONENT FLUOCINOLONE ACETONIDE', 'Fluortriamcinolone Acetonide', 'FLUOCINOLONE ACETONIDE COMPONENT OF NEO-SYNALAR', 'Fluocinoloni acetonidum (INN-Latin)', 'FLUOCINOLONE ACETONIDE (MART.)', 'FLUOCINOLONE ACETONIDE [MART.]', '6.alpha.-Fluorotriamcinolone acetonide', 'FLUOCINOLONE ACETONIDE (USP-RS)', 'FLUOCINOLONE ACETONIDE [USP-RS]', 'Acetonide de fluocinolone (INN-French)', 'CAS-67-73-2', 'Acetonida de fluocinolona (INN-Spanish)', 'Retisert (TN)', '(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one', 'Fluocet (TN)', 'Synalar (TN)', 'FLUOCINOLONE ACETONIDE (EP MONOGRAPH)', 'Fluocinolone acetonide (USAN:USP:INN:JAN)', 'FLUOCINOLONE ACETONIDE (USP IMPURITY)', 'FLUOCINOLONE ACETONIDE [EP MONOGRAPH]', 'FLUOCINOLONE ACETONIDE [USP IMPURITY]', 'FLUOCINOLONE ACETONIDE (USP MONOGRAPH)', 'FLUOCINOLONE ACETONIDE [USP MONOGRAPH]', 'Acetonide, Fluocinolone', '6.Alpha.,9-Difluoro', 'Acetonide, Fluortriamcinolone', 'Synalar Ts', 'Flac Otic Oil', 'NCGC00021301-04', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho(2',1':4,5)indeno(1,2-d)(1,3)dioxol-2-one"", ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", '(6alpha,11beta,16alpha)-6,9-Difluoro-11,21-dihydroxy-16,17-((1-methylethylidene)bis(oxy))pregna-1,4-diene-3,20-dione', '(6alpha,11beta,16alpha)-6,9-Difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', '(6alpha,9alpha,11beta,16beta)-6,9-Difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', 'Fluocinolon acetonid', 'Fluocinolone acetonide; 6?,9-Difluoro-11?,21-dihydroxy-16?,17-(1-methylethylidenedioxy)pregna-1,4-diene-3,20-dione', 'Fluocinoloneacetonide', 'FLAC', 'fluocinolone-acetonide', 'XILAPAK', 'fluocinolone (alcohol)', 'Fluocinolone AcetonideOil', 'Synalar Cream Veterinary', '6.alpha.,17-acetonide', 'Opera_ID_1295', 'F0657', 'CHEMBL989', 'Synalar Solution Veterinary', 'SCHEMBL4795', 'Fluocinolone acetonide - BP', 'FLUOCINONIDE ACETONIDE', '6alpha,9alpha-Difluoro-11beta,16alpha,17alpha,21-tetrahydroxy-1,4-pregnadiene-3,20-dione 16,17-Acetonide', 'Fluocinolone Acetonide Topical', 'Fluocinolone Acetonide 0.01%', 'GTPL7077', 'C05AA10', 'D07AC04', 'S01BA15', 'S02BA08', 'FEBLZLNTKCEFIT-VSXGLTOVSA-N', 'HMS2090I14', 'HMS2230D13', 'HMS3259G12', 'HMS3715J11', 'FLUOCINOLONE ACETONIDE [MI]', 'HY-B0415', 'FLUOCINOLONE ACETONIDE [INN]', 'FLUOCINOLONE ACETONIDE [JAN]', 'Tox21_110869', 'Tox21_302364', 'AC-429', 'AC1069', 'FLUOCINOLONE ACETONIDE [HSDB]', 'FLUOCINOLONE ACETONIDE [USAN]', 's2470', 'FLUOCINOLONE ACETONIDE [VANDF]', 'AKOS015963144', 'Tox21_110869_1', 'CCG-221165', 'DB00591', 'FLUOCINOLONE ACETONIDE [WHO-DD]', 'NC00562', 'Fluocinolone acetonide (JP17/USP/INN)', 'NCGC00021301-06', 'NCGC00255654-01', ""(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", ""4b,12-Difluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one"", 'AS-13690', 'BF176452', 'NCI60_042042', 'Fluocinolone Acetonide (anti-inflammatory)', 'FLUOCINOLONE ACETONIDE [GREEN BOOK]', 'Fluocinolone acetonide, analytical standard', 'FLUOCINOLONE ACETONIDE [ORANGE BOOK]', 'Fluocinolone acetonide for system suitability', 'NS00008944', 'D01825', 'AB00383017-10', 'AB00383017_11', 'EN300-7410632', 'Fluocinolone Acetonide Oil, 0.01% (Ear Drops)', 'A853087', 'Q924467', 'SR-01000000109', 'Fluocinolone Acetonide Topical Solution USP, 0.01%', 'SR-01000000109-2', 'W-104704', 'BRD-K94353609-001-21-6', 'difluoro-hydroxy-(2-hydroxyacetyl)-tetramethyl-[?]one', '6.alpha., 9.alpha.-Difluoro-16.alpha.-hydroxyprednisolone 16,17-acetonide', 'Fluocinolone acetonide, European Pharmacopoeia (EP) Reference Standard', 'Fluocinolone acetonide, United States Pharmacopeia (USP) Reference Standard', 'Fluocinolone acetonide for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Fluocinolone Acetonide, Pharmaceutical Secondary Standard; Certified Reference Material', 'WLN: T F5 E5 B666 GO IO RV AHTTTT&J A BF CQ E FVIQ H H OF -A&BHO -B&ACEF', ""(2S,6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS)-2,6b-difluoro-7-hydroxy-8b-(2-hydroxyacetyl)-6a,8a,10,10-tetramethyl-6a,6b,7,8,8a,8b,11a,12,12a,12b-decahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4(2H)-one"", '(6a,11b,16a)-6,9-Difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione', '6.alpha.,16.alpha.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, cyclic 16,17-acetal with acetone', '6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha,17-(1-methylethylidenedioxy)pregna-1,4-diene-3,20-dione', 'Fluocinolone acetonide for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Pregna-1,20-dione, 6,9-difluoro-11,12-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6.alpha.,11.beta.,16.alpha.)-', 'Pregna-1,20-dione, 6,9-difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)-, (6.alpha.,11.beta.,16.alpha.)-', 'Pregna-1,20-dione, 6,9-difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6.alpha.,11.beta.,16.alpha.)-', 'Pregna-1,20-dione, 6.alpha.,9-difluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone', 'PREGNA-1,4-DIENE-3,20-DIONE, 6,9-DIFLUORO-11,21-DIHYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (6.ALPHA.,11.BETA.,16.ALPHA.)-', 'FLUOCINOLONE ACETONIDE', 'Fluocinolone (Acetonide)', '67-73-2']"	452.201045	2.366800000000001	both	mcedrug	pluskal_fda_drugs_5005_O13_id
BENFXAYNYRLAIU-QSVFAHTRSA-N	BENFXAYNYRLAIU	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	Terlipressin	['Terlipressin', '14636-12-5', 'glypressin', 'Terlipressin acetate', 'glycylpressin', 'Terlipressina', 'Terlipressine', 'Terlipressinum', 'Lucassin', 'Terlipressine [INN-French]', 'Terlipressinum [INN-Latin]', 'Terlipressina [INN-Spanish]', 'N-(N-(N-Glycylglycyl)glycyl)-8-L-lysinevasopressin', 'Variquel', 'EINECS 238-680-8', 'UNII-7Z5X49W53P', 'DTXSID7048952', '(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide', 'DTXCID0028878', '7Z5X49W53P', 'Terlivaz', 'NCGC00185754-01', 'Terlipressine (INN-French)', 'Terlipressinum (INN-Latin)', 'Terlipressina (INN-Spanish)', 'glycyl-glycyl-glycyl-L-cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparagyl-L-cysteinyl-L-prolyl-L-lysyl-glycinamide (4->9)-disulfide', 'terlypressin', 'triglycylvasopressin', 'TGLVP', 'triglycyl lysine vasopressin', 'Terlipresina', 'Terlipressin?', 'Terlipressin [USAN:INN:BAN]', 'Lucassin (TN)', 'HS-2028', 'Terlipressin (USAN/INN)', 'SCHEMBL22699', 'TERLIPRESSIN (MART.)', 'CHEMBL2135460', 'GTPL11241', 'H01BA04', 'CHEBI:135905', 'TERLIPRESSIN (EP MONOGRAPH)', 'AMY25370', 'EX-A3116', 'Tox21_113374', 'AKOS015994637', 'CCG-270662', 'CS-5769', 'DB02638', 'HY-12554', 'CAS-14636-12-5', 'NS00024791', 'C72780', 'D06672', 'GLYCYLGLYCYLGLYCYL(8-L-LYSINE)VASOPRESSIN', 'N-(N-(N-glycylglycyl)glycyl)-L-lysinevasopressin', 'Q324147', 'J-008213', 'VASOPRESSIN, N-(GLYCYLGLYCYLGLYCYL)-8-L-LYSINE-', 'GLY-GLY-GLY-CYS-TYR-PHE-GLN-ASN-CYS-PRO-LYS-GLY-NH2 (4-9 DISULFIDE)', '(2S)-6-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16S,19R)-19-{2-[2-(2-aminoacetamido)acetamido]acetamido}-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide', '914453-96-6', 'CHEMBL4088899', 'Terlipressin (acetate)', 'Heamopressin (TN)', 'Terlipressin acetate (JAN)', 'BDBM50248199', 'MFCD08692025', 'AT41851', 'D08571', '1884420-36-3', 'Terlipressin', 'Terlipressin (acetate)', '1884420-36-3']	1226.496098	-7.552330000000015	both	mcedrug	pluskal_fda_drugs_5005_O13_id
MJFJKKXQDNNUJF-UHFFFAOYSA-N	MJFJKKXQDNNUJF	CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1	CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1	Metixene	"['Metixene', 'METHIXENE', 'Tremaril', 'Tremonil', '4969-02-2', '1-Methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine', 'Trest', 'Atosil', 'Methixart', 'Methixen [German]', 'Metisene [DCIT]', 'Methixen', 'Metixenum [INN-Latin]', 'Metixeno [INN-Spanish]', 'Metisene', 'Metixeno', 'Metixenum', 'Contalyl', 'Piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-', 'Metixene (INN)', '60 SJ 1977', '1-Methyl-3-(thioxanthen-9-ylmethyl) piperidine', 'Piperidine, 1-methyl-3-(thioxanthen-9-ylmethyl)-', '32VY6L26ZW', 'CHEMBL1201342', 'CHEBI:51024', 'Methixene hydrochloride hydrete', 'Methyloxan', 'Raunana', 'Tremoquil', 'Dalpan', 'METIXENE [INN]', 'metixen', 'Metixene [INN:BAN]', 'MLS002153842', 'NSC78194', 'SMR001233205', 'Metixene (*hydrochloride*)', 'Tremonil (*hydrochloride*)', 'Methixene (*hydrochloride*)', '60 SJ 1977 (*hydrochloride*)', 'EINECS 225-610-6', 'BRN 0267181', 'METHIXENE [MI]', 'Prestwick0_000491', 'Prestwick1_000491', 'Prestwick2_000491', 'Prestwick3_000491', 'METIXENE [WHO-DD]', ""9-(1'-Methylpiperidine-3'-methyl)thioxanthene"", 'NCIOpen2_008789', 'UNII-32VY6L26ZW', 'BSPBio_000381', '1-Methyl-3-(thioxanthen-9-ylmethyl)-1-piperidine', 'cid_71177', 'SCHEMBL149672', '1-Methyl-3-(9H-thioxanthen-9-yl-methyl)piperidine', 'SPBio_002302', 'BPBio1_000421', 'GTPL7232', 'DTXSID1047867', 'BDBM79211', 'AKOS015895048', 'DB00340', 'HY-120081', '1-Pipecoline, 3-(thioxanthen-9-yl)methyl-', 'CS-0069454', 'NS00009750', 'D08209', '4-27-00-01421 (Beilstein Handbook Reference)', 'A827806', 'EN300-25300514', 'L001125', 'Q1176336', 'BRD-A33711280-311-02-0', '1-METHYL-3-[(9H-THIOXANTHEN-9-YL)METHYL]PIPERIDINE', 'Metixene (hydrochloride hydrate)', '7081-40-5', 'Metixene', 'Metixene (hydrochloride hydrate)', '7081-40-5']"	309.155121	4.689560000000004	missing	mcedrug	pluskal_fda_drugs_5005_O13_id
UWYHMGVUTGAWSP-JKIFEVAISA-N	UWYHMGVUTGAWSP	Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1	Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2ccccc2)no1	oxacillin	['oxacillin', 'Oxazocillin', '66-79-5', 'Oxazocilline', 'MPI-penicillin', 'Oxacilina', 'Ossacillina', 'Oxacilline', 'Oxacillinum', 'Prostaphlyn', 'Bactocill', 'Prostaphlin', 'MPi-PC', 'OXACILLIN SODIUM', '5-Methyl-3-phenyl-4-isoxazolyl-penicillin', 'Oxacilina [INN-Spanish]', 'Oxacilline [INN-French]', 'Oxacillinum [INN-Latin]', 'CHEBI:7809', '(5-methyl-3-phenyl-4-isoxazolyl)penicillin', 'EINECS 200-635-5', 'UNII-UH95VD7V76', 'Oxacillin (INN)', 'Penicillin, (5-methyl-3-phenyl-4-isoxazolyl)-', 'UH95VD7V76', '(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid', '(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXSID8023397', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino]-7-oxo-, (2S,5R,6R)-', 'Methylphenylisoxazolyl Penicillin', 'Ossacillina [DCIT]', 'OXACILLIN [INN]', 'Oxacilina (INN-Spanish)', 'Oxacilline (INN-French)', 'Oxacillinum (INN-Latin)', 'Oxacillin [INN:BAN]', 'OXACILLIN (MART.)', 'OXACILLIN [MART.]', '(2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-phenyl-1,2-oxazole-4-amido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '1173-88-2', 'Penicillin, Methylphenylisoxazolyl', 'Oxacilina (TN)', 'MPI-penicillin; MPi-PC', 'oxacillina', 'Oxacillin,(S)', '(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2S-(2alpha,5alpha,6beta))-', 'OXACILLIN [MI]', 'OXACILLIN [VANDF]', 'CHEMBL819', 'Epitope ID:181859', 'OXACILLIN [WHO-DD]', 'SCHEMBL3817', 'DTXCID403397', 'GTPL10943', 'HY-B0925A', 'J01CF04', 'phenylisoxazole-4-carboxamido)-7-', 'BDBM50350483', 'DB00713', '2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamide)-7-oxo-', '5-Methyl-3-phenyl-4-isooxazolylpenicillin', 'oxo-4-thia-1-azabicyclo[3.2.0]heptane-', 'CS-0013715', 'NS00000572', 'C07334', 'D08307', '(2S,5R,6R)-3,3-dimethyl-6-(5-methyl-3-', 'EN300-19766050', 'Q418725', 'BRD-K96786677-236-01-6', 'BRD-K96786677-236-02-4', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((5-METHYL-3-PHENYL-4-ISOXAZOLYL)CARBONYL)AMINO)-7-OXO-,(2S,5R,6R)-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2S-(2.alpha.,5.alpha.,6.beta.))-', 'Oxacillin (sodium monohydrate)', '7240-38-2', 'oxacillin', 'Oxacillin (sodium monohydrate)', '7240-38-2']	401.104542	1.4058799999999996	negative	mcedrug	pluskal_fda_drugs_5005_O14_id
RXPRRQLKFXBCSJ-GIVPXCGWSA-N	RXPRRQLKFXBCSJ	CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)(C(=O)OC)C2	CC[C@@]12CCCN3CCc4c([C@@H]31)n(c1ccccc41)[C@@](O)(C(=O)OC)C2	vincamine	['vincamine', '1617-90-9', 'Pervincamine', 'Devincan', 'Angiopac', 'Arteriovinca', 'Minorine', 'Vincamidol', 'Novicet', 'Equipur', 'Monorin', 'Oxygeron', 'Vincafor', 'Vincagil', 'Vincamin', '(+)-Vincamine', 'Methyl vincaminate', 'Anasclerol', 'Perval', 'Vincimax', 'Vincasaunier', 'Decincan', 'Devinkan', 'Tripervan', 'Vincadar', 'Vincafolina', 'Vincapront', 'Vinkametrin', 'Vraap', 'Cetal retard', 'Minorin', 'Pervone', 'Vincachron', 'Vincapan', 'Vinodrel retard', 'Ocu-vinc', 'Vinca-Ecobi', 'Vinca-Minor', 'Alkaloid obtained from Vinca minor', 'Anasclerol (base)', '14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acid methyl ester', '996XVD0JHT', 'CHEBI:9985', 'DTXSID9040134', 'Vincamine (INN)', 'MFCD00078054', 'Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3alpha,14beta,16alpha)-', 'VINCAMINE [INN]', 'Vincamina [DCIT]', 'DTXCID7020134', 'Vincaminum', 'Vincamina', 'Vincaminum [INN-Latin]', 'NSC-91998', 'methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate', 'Vincamine [INN:BAN:DCF]', 'HSDB 7150', 'EINECS 216-576-3', 'NSC 91998', 'UNII-996XVD0JHT', 'Oxybral', 'NCGC00094824-01', 'Prestwick_495', 'CAS-1617-90-9', 'Cetal retard (TN)', 'Vincamine, 98%', 'VINCAMINE [MI]', 'VINCAMINE [HSDB]', 'Prestwick0_000271', 'Prestwick1_000271', 'Prestwick2_000271', 'Prestwick3_000271', 'VINCAMINE [MART.]', 'VINCAMINE [WHO-DD]', 'Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3alpha,14beta,16.)', 'BSPBio_000142', 'GTPL349', 'MLS002154249', 'SCHEMBL147179', 'SPBio_002361', 'BPBio1_000158', 'CHEMBL1165342', 'VINCAMINE [EP MONOGRAPH]', 'BCBcMAP01_000080', 'HMS1568H04', 'HMS2095H04', 'HMS2268C20', 'HMS3712H04', 'AMY39091', 'BCP05837', 'HY-B1021', 'Methyl (41S,12S,13aS)-13a-ethyl-12-hydroxy-2,3,41,5,6,12,13,13a-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', 'Tox21_111342', 'Tox21_301968', 's3891', 'AKOS015896471', 'Tox21_111342_1', 'CCG-208544', 'CS-4536', 'DB13374', 'KS-5179', 'SMP1_000314', 'Vincamine, analytical reference material', 'NCGC00184983-01', 'NCGC00184983-03', 'NCGC00255542-01', 'AC-22625', 'SMR000112509', 'NS00006858', 'C09251', 'D08677', 'A851579', 'Q416225', 'Q-100193', 'BRD-K40902647-001-03-7', 'Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methylester, (3a,14b,16a)-', 'methyl (3alpha,14beta,16alpha)-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylate', '(3.ALPHA.,14.BETA.,16.ALPHA.)-14,15-DIHYDRO-14-HYDROXYEBURNAMENINE-14-CARBOXYLIC ACID METHYL ESTER', '(3alpha,14beta,16alpha)-14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acidmethyl ester', 'Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-,methyl ester, (3alpha,14beta,16alpha)-', 'methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0?,?.0?,??.0??,??]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate', 'methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate', 'methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate', 'methyl(15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate', 'Methyl(41S,12S,13aS)-13a-ethyl-12-hydroxy-2,3,41,5,6,12,13,13a-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate', 'vincamine', 'Vincamine', '1617-90-9']	354.194343	2.4146600000000005	positive	mcedrug	pluskal_fda_drugs_5005_O14_id
PHXJVRSECIGDHY-UHFFFAOYSA-N	PHXJVRSECIGDHY	Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1	PONATINIB	['PONATINIB', '943319-70-8', 'AP24534', 'Ponatinib (AP24534)', 'AP 24534', 'ponatinibum', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'AP-24534', 'UNII-4340891KFS', 'CHEBI:78543', 'HSDB 8184', '4340891KFS', 'CHEMBL1171837', 'DTXSID50241426', '943319-70-8 (free base)', '3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide', '3-(Imidazo[1,2-B]pyridazin-3-Ylethynyl)-4-Methyl-N-{4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl}benzamide', '3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide', 'Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methyl-1- piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-', '3-(2-(Imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1- yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide.', 'Ponatinib [USAN]', 'Ponatinib [USAN:INN]', '0LI', '3-(2-(IMIDAZO(1,2-B)PYRIDAZIN-3-YL)ETHYNYL)-4-METHYL-N-(4-((4-METHYLPIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)PHENYL)BENZAMIDE', '3-(2-(Imidazo[1,2-b]pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', '3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide', '3-(imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide', '3-[2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-n-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide', 'BENZAMIDE, 3-(2-IMIDAZO(1,2-B)PYRIDAZIN-3-YLETHYNYL)-4-METHYL-N-(4-((4-METHYL-1-PIPERAZINYL)METHYL)-3-(TRIFLUOROMETHYL)PHENYL)-', 'BENZAMIDE, 3-(2-IMIDAZO[1,2-B]PYRIDAZIN-3-YLETHYNYL)-4-METHYL-N-[4-[(4-METHYL-1-PIPERAZINYL)METHYL]-3-(TRIFLUOROMETHYL)PHENYL]-', 'Ponatinib, Free Base', 'AP24534,Ponatinib', 'PONATINIB [INN]', 'PONATINIB [MI]', 'Ponatinib (USAN/INN)', 'PONATINIB [VANDF]', 'PONATINIB [WHO-DD]', 'MLS006010166', 'SCHEMBL589260', 'GTPL5890', 'DTXCID50163917', 'EX-A067', 'L01XE24', 'BCPP000397', 'HMS3295I23', 'HMS3654H16', 'BCP02037', 'BDBM50322535', 'MFCD17215203', 'NSC758487', 'NSC800855', 'AKOS015995214', 'AM81261', 'BCP9000307', 'CCG-264900', 'CS-0204', 'DB08901', 'NSC-758487', 'NSC-800855', 'PB34916', 'NCGC00263152-01', 'NCGC00263152-02', 'NCGC00263152-12', 'NCGC00263152-14', '3-(2-(imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-y-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'AC-26973', 'AS-19133', 'HY-12047', 'SMR004701274', 'FT-0660376', 'NS00072196', 'S1490', 'SW218091-2', 'A24930', 'D09950', 'AB01565847_03', 'EN300-6733072', 'Q198728', 'BRD-K44227013-001-02-3', 'Z1828098700', '3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-benzamide', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam', 'Benzamide, 3-(2-Imidazo(1,2-B)Pyridazin-3-Ylethynyl)-4-Methyl-N-(4-((4-Methyl-1-Piperazinyl)Methyl)-3-(Trifluoromethyl)Phenyl)', 'Ponatinib;3-(2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide', 'Ponatinib hydrochloride', '1114544-31-8', 'Ponatinib HCl', 'Iclusig', 'AP 24534 hydrochloride', 'AP24534 HCL', 'Ponatinib Mono-hydrochloride', 'UNII-96R6PU3D8J', '96R6PU3D8J', 'Ponatinib hydrochloride [USAN]', 'AP-24534 HCl', 'Ponatinib (hydrochloride)', 'AP-24534 hydrochloride', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide hydrochloride', 'CHEBI:191940', 'DTXSID50149655', '1114544-31-8 (HCl)', '3-(2-(Imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1- yl)methyl)-3-(trifluoromethyl)phenyl)benzamide monohydrochloride', 'Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methyl-1- piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-, hydrochloride (1:1)', 'C29H28ClF3N6O', '3-((imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide--hydrogen chloride', '3-(2-(Imidazo[1,2-b]pyridazin-3-yl)ethynyl)-4-methyl-n-(4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl)benzamide hydrochloride', '3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide hydrochloride', '3-(imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide hydrochloride', '3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide hydrochloride', '3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide--hydrogen chloride', '4-((4-(3-((imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methylbenzamido)-2-(trifluoromethyl)phenyl)methyl)-1-methylpiperazin-1-ium chloride', '4-(4-(3-(imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methylbenzamido)-2-(trifluoromethyl)benzyl)-1-methylpiperazin-1-ium chloride', '4-{[4-{3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methylbenzamido}-2-(trifluoromethyl)phenyl]methyl}-1-methylpiperazin-1-ium chloride', '4-{4-[3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamido]-2-(trifluoromethyl)benzyl}-1-methylpiperazin-1-ium chloride', 'Iclusig (TN)', 'Ponatinib (HCl salt)', 'Ponatinib (2 x HCl Salt)', 'AMY367', 'AP 24534 HCl', 'CHEMBL2105708', 'DTXCID0072146', 'SCHEMBL15798559', '943319-70-8 free base', 'BCP10906', 'Ponatinib hydrochloride (JAN/USAN)', 'PONATINIB HYDROCHLORIDE [MI]', 'EX-A067-1', 'PONATINIB HYDROCHLORIDE [JAN]', 'AKOS030621539', 'PONATINIB HYDROCHLORIDE [WHO-DD]', 'AC-32047', 'AS-16772', 'HY-108766', 'CS-0031009', 'PONATINIB HYDROCHLORIDE [ORANGE BOOK]', 'D09951', 'Q27271925', '3-(2-(Imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide  monohydrochloride', '3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride', 'Benzamide, 3-(2-Imidazo(1,2-B)Pyridazin-3-Ylethynyl)-4-Methyl-N-(4-((4-Methyl-1-Piperazinyl)Methyl)-3-(Trifluoromethyl)Phenyl)-, Hydrochloride (1:1)', 'PONATINIB', 'Ponatinib (hydrochloride)', '1114544-31-8']	532.219844	3.532940000000002	both	mcedrug	pluskal_fda_drugs_5005_O14_id
WSNODXPBBALQOF-VEJSHDCNSA-N	WSNODXPBBALQOF	CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(F)(F)COc1ccccc1	CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O	Tafluprost	['Tafluprost', '209860-87-7', 'Taflotan', 'Zioptan', 'AFP-168', 'MK-2452', 'Saflutan', '1O6WQ6T7G3', 'CHEBI:66899', 'MK2452', 'UNII-1O6WQ6T7G3', '(Z)-isopropyl 7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', 'Tapros', 'TAFLUPROST (MART.)', 'TAFLUPROST [MART.]', 'isopropyl (5Z)-7-{(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoate', 'propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate', '5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-', 'Zioptan (TN)', 'tafluprostum', 'C25H34F2O5', 'tafluprost opthalmic', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, 1-methylethyl ester, (5Z)-', 'isopropyl (5Z)-7-((1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', 'ISOPROPYL (5Z)-7-((1R,2R,3R,5S)-2-((1E)-3,3-DIFLUORO-4-PHENOXYBUT-1-ENYL)-3,5-DIHYDROXYCYCLOPENTYL)HEPT-5-ENOATE', 'Isopropyl (5Z)-7-{(1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5-dihydroxycyclopentyl}hept-5-enoate', 'Tafluprost [INN]', 'Tafluprost Ophthalmic', 'TAFLUPROST [MI]', 'TAFLUPROST [JAN]', 'TAFLUPROST [INCI]', 'TAFLUPROST [USAN]', 'TAFLUPROST [VANDF]', 'TAFLUPROST [WHO-DD]', 'Tafluprost (JAN/USAN/INN)', 'Tafluprost [USAN:INN:BAN]', 'GTPL7451', 'SCHEMBL1286148', 'CHEMBL1963683', 'TAFLUPROST [ORANGE BOOK]', 'EX-A564', 'S01EE05', 'DTXSID401021504', 'HMS3649F04', 'MK2452AFP-168', 'HY-B0600', 'DE-085', 'DE-118', 's4851', 'AKOS025294885', 'CCG-269257', 'DB08819', '1ST15027', 'AS-75193', 'isopropyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoate', 'NS00001192', 'D06274', 'EN300-21680961', 'SR-01000946707', 'J-502635', 'Q2139543', 'SR-01000946707-1', 'Z2568721846', '(Z)-isopropyl 7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy cyclopentyl)hept-5-enoate', '(Z)-isopropyl7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate', '1-Methylethyl (5-Z)-7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-5-heptenoate', '1-methylethyl (5Z)-7-((1R,2R, 3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy -1-butenyl-3,5-dihydroxycyclopentyl)-5-heptenoate', '1-methylethyl (5Z)-7-((1R,2R, 3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy-1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoate', '1-methylethyl (5Z)-7-((1R,2R, 3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy-1-butenyl-3,5-dihydroxycyclopentyl)-5-heptenoate', '1-methylethyl (5Z)-7-((1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5-dihydroxycyclopentyl)hept-5-enoate', '1-methylethyl (5Z)-7-{(1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5- dihydroxycyclopentyl}hept-5-enoate', '5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5- dihydroxycyclopentyl)-, 1-methylethyl ester, (5Z)-', '5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-(phenoxy)but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate', 'propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate', 'Tafluprost', 'Tafluprost', '209860-87-7']	452.237431	4.220590000000005	both	mcedrug	pluskal_fda_drugs_5005_O14_id
CNBGNNVCVSKAQZ-UHFFFAOYSA-N	CNBGNNVCVSKAQZ	CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12	CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12	BENZYDAMINE	['BENZYDAMINE', '642-72-8', 'Benzidamine', 'Benzindamine', 'Benzydaminum', 'Bencidamina', 'Apo-Benzydamine', '3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine', '1-Benzyl-3-(3-(dimethylamino)propoxy)-1H-indazole', 'Benzydamine (INN)', '1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole', '1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-', '1H-Indazole, 1-benzyl-3-(3-(dimethylamino)propoxy)-', '4O21U048EF', 'Benzidamina', 'Benzidamina [DCIT]', 'BENZYDAMINE [INN]', '1-Propanamine, N,N-dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-', 'Benzydamine [INN:BAN]', 'Benzydaminum [INN-Latin]', 'Bencidamina [INN-Spanish]', 'benzydamide', 'Apo-Benzydamine (TN)', 'NCGC00016397-01', 'CAS-132-69-4', 'EINECS 211-388-8', 'C 1523', 'BRN 0896536', 'UNII-4O21U048EF', '{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine', 'SR-01000799149', 'BENZYDAMINE [MI]', 'Prestwick0_000297', 'Prestwick1_000297', 'Prestwick2_000297', 'Prestwick3_000297', 'SCHEMBL26172', 'BENZYDAMINE [WHO-DD]', 'BSPBio_000234', '5-23-11-00248 (Beilstein Handbook Reference)', 'CHEMBL12610', 'SPBio_002453', 'BPBio1_000258', 'DTXSID7047859', 'CHEBI:94563', 'HMS2090P22', 'BDBM50103598', 'AKOS005530662', 'DB09084', 'SB16913', 'NCGC00016397-02', 'NCGC00016397-07', 'AC-15604', 'TS-09888', 'SBI-0206866.P001', 'FT-0740906', 'NS00009149', 'D07516', '1benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole', 'EN300-12576563', 'Q793143', 'SR-01000799149-2', 'BRD-K28542495-001-01-4', 'BRD-K28542495-003-03-6', 'BRD-K28542495-003-07-7', '1-BENZYL-1H-INDAZOL-3-YL 3-(DIMETHYLAMINO)PROPYL ETHER', '2-{[(2-Methoxyethyl)amino]-carbonyl}cyclohexanecarboxylicacid', '3-(1-benzyl-1H-indazol-3-yloxy)-N,N-dimethylpropan-1-amine', '3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-aminie', 'N,N-dimethyl-3-[[1-(phenylmethyl)-3-indazolyl]oxy]-1-propanamine', 'N-(3-[(1-Benzyl-1H-indazol-3-yl)oxy]propyl)-N,N-dimethylamine #', 'N,N-DIMETHYL-3-((1-(PHENYLMETHYL)-1H-INDAZOL-3-YL)OXY)-1-PROPANAMINE', 'Benzydamine hydrochloride', '132-69-4', 'Benzydamine HCl', 'Benzidamine hydrochloride', 'Benzindamine hydrochloride', 'Tantum', 'Benzydamine (hydrochloride)', 'AF-864', 'NSC-759276', '132-69-4 (HCl)', 'K2GI407R4Q', 'Benalgin', 'DTXSID1045293', '{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine hydrochloride', '3-((1-Benzyl-1H-indazol-3-yl)oxy)-N,N-dimethylpropan-1-amine hydrochloride', '1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-, monohydrochloride', 'Benzidan', 'Benzyrin', 'Difflam', 'Dorinamin', 'Enzamin', 'Epirotin', 'Flogaton', 'Imotryl', 'Oxinazin', 'Ririlim', 'Riripen', 'Salyzoron', 'Tamas', 'Verax', '1-Benzyl-3-(3-(dimethylamino)propoxy)-1H-indazole hydrochloride', '1-Benzyl-3-(3-(dimethylamino)propoxy)-1H-indazole monohydrochloride', 'DTXCID9025293', '1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole Hydrochloride', 'af864', 'SMR000544402', 'EINECS 205-076-0', 'AF 864', 'Benzydamine hydrochloride [USAN:JAN]', 'UNII-K2GI407R4Q', '1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole monohydrochloride', 'Prestwick_403', 'Tantum (TN)', '1-Benzyl-3-gamma-dimethylaminopropoxy-1H-indazole hydrochloride', '1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-, hydrochloride', 'SCHEMBL42644', 'BENZYDAMINEHYDROCHLORIDE', 'MLS001216204', 'MLS001306431', 'MLS001333107', 'MLS001333108', 'MLS002222210', 'Not available;Benzydamine HCl', 'CHEMBL1528134', 'CHEBI:31266', 'HMS1568L16', 'Pharmakon1600-01505975', 'BCP12133', 'Tox21_110420', 'HY-30235A', 'MFCD00078957', 'NSC759276', 's4165', 'Benzydamine hydrochloride (JAN/USAN)', 'BENZYDAMINE HYDROCHLORIDE [MI]', '1H-Indazole, 1-benzyl-3-(3-(dimethylamino)propoxy)-, monohydrochloride', '3-((1-Benzyl-1H-indazol-3-yl)oxy)-N,N-dimethylpropylamine monohydrochloride', 'AKOS015994635', 'Tox21_110420_1', 'AC-6791', 'BENZYDAMINE HYDROCHLORIDE [JAN]', 'CCG-213582', 'CS-4463', 'HS-1002', 'NSC 759276', 'BENZYDAMINE HYDROCHLORIDE [USAN]', 'BENZYDAMINE HYDROCHLORIDE [MART.]', 'NCGC00016397-04', 'BENZYDAMINE HYDROCHLORIDE [WHO-DD]', 'B3751', 'NS00079329', 'SW196646-3', 'Benzydamine hydrochloride, analytical standard', 'BENZYDAMINE HYDROCHLORIDE [EP MONOGRAPH]', 'D01410', 'H10439', 'A854848', 'J-006209', 'SR-01000799149-4', 'Q27281858', '1-BENZYL-3-(3-(DIMETHYLAMINO) PROPOXY)-1H INDOZALE HYDROCHLORIDE', '3-(1-benzyl-1H-indazol-3-yloxy)-N,N-dimethylpropan-1-amine hydrochloride', '3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride', 'BENZYDAMINE', 'Benzydamine (hydrochloride)', '132-69-4']	309.184112	2.4695599999999995	positive	mcedrug	pluskal_fda_drugs_5005_O14_id
BLCLNMBMMGCOAS-URPVMXJPSA-N	BLCLNMBMMGCOAS	CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O	CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O	goserelin	['goserelin', '65807-02-5', 'Zoladex', 'Decapeptide I', 'Goserelinum', 'Goserelina', 'Gosereline', 'ICI 118630', 'ICI-118630', 'UNII-0F65R8P09N', 'Goserelinum [Latin]', 'ICI 118,630', 'HSDB 7606', '0F65R8P09N', 'D-Ser(t-Bu)(sup 6)aza-gly(sup 10)-GNRH', 'DTXSID7048297', 'Goserelinum (Latin)', 'GOSERELIN (MART.)', 'GOSERELIN [MART.]', '1-(5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-O-tert-butyl-D-seryl-L-leucyl-L-arginyl-L-prolyl)semicarbazide', '1233494-97-7', 'GOSERELIN (EP MONOGRAPH)', 'GOSERELIN [EP MONOGRAPH]', '(S)-N-((6S,9S,12R,15S,18S,21S,24S)-21-((1H-indol-3-yl)methyl)-1-amino-12-(tert-butoxymethyl)-6-((S)-2-(2-carbamoylhydrazine-1-carbonyl)pyrrolidine-1-carbonyl)-15-(4-hydroxybenzyl)-18-(hydroxymethyl)-25-(1H-imidazol-4-yl)-1-imino-9-isobutyl-8,11,14,17,20,23-hexaoxo-2,7,10,13,16,19,22-heptaazapentacosan-24-yl)-5-oxopyrrolidine-2-carboxamide', 'Gosereline [French]', 'Goserelina [Spanish]', 'MFCD01747329', 'Goserelin [USAN:INN:BAN]', 'goserelin-acetate', 'HS-2015', 'ZD-9393', 'GOSERELIN [INN]', 'GOSERELIN [MI]', 'Goserelin (USAN/INN)', 'GOSERELIN [HSDB]', 'GOSERELIN [USAN]', 'GOSERELIN [WHO-DD]', 'SCHEMBL8643', 'CHEBI:5523', 'GTPL3879', 'CHEMBL1201247', 'DTXCID2028272', 'SCHEMBL19712239', 'SCHEMBL20459194', 'L02AE03', 'HMS2089D16', 'MFCD00867894', 'AKOS015994653', 'AKOS030213245', 'DB00014', 'NCGC00390804-01', 'HY-13673', '[D-Ser(tBu)6,Azagly10]-LHRH acetate salt', 'NS00120430', '(D-Ser(tBu)6,Azagly10)-LHRH (free base)', 'D04405', 'AB01275466-01', 'EN300-7480905', 'Q1992653', '(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(TERT-BUTOXY)-2-[(2S)-2-[(2S)-3-HYDROXY-2-[(2S)-2-[(2S)-3-(1H-IMIDAZOL-4-YL)-2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}PROPANAMIDO]-3-(1H-INDOL-3-YL)PROPANAMIDO]PROPANAMIDO]-3-(4-HYDROXYPHENYL)PROPANAMIDO]PROPANAMIDO]-4-METHYLPENTANAMIDO]-5-CARBAMIMIDAMIDOPENTANOYL]-N-(CARBAMOYLAMINO)PYRROLIDINE-2-CARBOXAMIDE', '6-(O-(1,1-Dimethylethyl)-D-serine)-10-deglycinamide Luteinizing Hormone-Releasing Factor (Pig) 2-(aminocarbonyl)hydrazide', 'Goserelin (acetate)', '145781-92-6', 'goserelin', 'Goserelin (acetate)', '145781-92-6']	1268.641439	-4.160660000000023	both	mcedrug	pluskal_fda_drugs_5005_O14_id
WAEXFXRVDQXREF-UHFFFAOYSA-N	WAEXFXRVDQXREF	O=C(CCCCCCC(=O)Nc1ccccc1)NO	O=C(CCCCCCC(=O)Nc1ccccc1)NO	Vorinostat	"['Vorinostat', '149647-78-9', 'SAHA', 'suberoylanilide hydroxamic acid', 'Zolinza', ""N-hydroxy-N'-phenyloctanediamide"", 'N1-hydroxy-N8-phenyloctanediamide', 'Suberanilohydroxamic acid', 'MK-0683', 'MK0683', 'Vorinostat (SAHA, MK0683)', ""Octanediamide, N-hydroxy-N'-phenyl-"", 'OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE', 'Vorinostat (SAHA)', 'CCRIS 8456', ""N-Hyrdroxy-N'-phenyloctanediamide"", 'NSC-701852', 'SHH', 'C14H20N2O3', 'CHEMBL98', 'MFCD00945317', 'NSC-748799', 'NSC-759852', '58IFB293JI', 'DTXSID6041133', 'CHEBI:45716', 'WIN64652', 'NSC701852', 'SAHA cpd', 'NCGC00168085-01', 'NCGC00168085-02', 'Vorinostat [USAN]', 'Zolinza (TN) (Merck)', ""N-hydroxy-N'-phenyl-octane-1,8-diotic acid diamide"", 'DTXCID4021133', ""N'-hydroxy-N-phenyloctanediamide"", 'Vorinostat MSD', 'SMR000486344', 'Zolinza (TN)', 'CAS-149647-78-9', 'SR-05000000373', 'Vorinostat (JAN/USAN)', 'Vorinostat [USAN:INN]', 'MK 0683', 'vorinostatum', 'UNII-58IFB293JI', 'SKI390', 'HSDB 7930', '4lxz', 'Vorinostat(SAHA)', 'Zolinza; SAHA', 'N1-hydroxy-N8-phenyl-octanediamide', 'SAHA, Suberoylanilide hydroxamic acid', '1zz1', 'VORINOSTAT [MI]', 'SW-064652', 'VORINOSTAT [INN]', 'VORINOSTAT [JAN]', '8-(hydroxyamino)-8-oxo-N-phenyl-octanamide', 'VORINOSTAT [VANDF]', 'cid_5311', 'SCHEMBL9018', 'VORINOSTAT [MART.]', 'VORINOSTAT [WHO-DD]', 'Suberoylanilidehydroxamic Acid', 'MLS001065855', 'MLS006011941', 'GTPL6852', 'VORINOSTAT [ORANGE BOOK]', 'BDBM19149', 'Vorinostat (SAHA; MK0683)', ""n-hydroxy-n'-phenyl-octanediamide"", 'SUBERANILOHYDROXAMINIC ACID', '1t69', ""N-hydroxy-N''-phenyloctanediamide"", 'BCPP000018', 'HMS2219L20', 'HMS3264D20', 'HMS3327C12', 'HMS3426G03', 'HMS3650D09', 'HMS3654G11', 'HMS3715E22', 'HMS3745M03', 'Pharmakon1600-01502267', 'BCP01858', 'EX-A2745', 'SAHA, >=98% (HPLC)', 'Vorinostat,SAHA,Zolinza,MK-0683', 'Tox21_112605', 'Tox21_113623', 'Vorinostat,CAS:149647-78-9', 'HB1396', 'NSC748799', 'NSC759852', 'Octanediamide, N1-hydroxy-N8-phenyl', 's1047', 'SK1390', 'AKOS015966648', 'Octanediamide, N1-hydroxy-N8-phenyl-', 'Tox21_112605_1', 'AC-1923', 'CCG-208659', 'CS-0589', 'DB02546', 'DG-0025', 'NSC 701852', 'NSC 748799', 'NSC 759852', 'SB17319', 'NCGC00168085-03', 'NCGC00168085-04', 'NCGC00168085-05', 'NCGC00168085-13', 'BP-25652', 'BP-30216', 'BV164560', 'HY-10221', 'SY009383', 'AM20030018', 'H1388', 'NS00068618', 'SW199536-4', 'D06320', 'EN300-120641', 'AB00375377-07', 'AB00375377-08', 'AB00375377-09', 'AB01644613_25', 'A808935', 'Q905901', 'Vorinostat, SAHA, suberoylanilide hydroxamic acid', 'SR-05000000373-2', 'SR-05000000373-6', 'SR-05000000373-8', 'W-201327', 'BRD-K81418486-001-01-2', 'BRD-K81418486-001-10-3', 'BRD-K81418486-001-12-9', 'BRD-K81418486-001-13-7', 'BRD-K81418486-001-17-8', 'BRD-K81418486-001-18-6', 'Z1530532755', 'N-Hydroxy-N inverted exclamation mark -phenyloctanediamide', '1227736-21-1', 'Vorinostat', 'Vorinostat', '149647-78-9']"	264.147393	2.09049	both	mcedrug	pluskal_fda_drugs_5005_O14_id
AEUTYOVWOVBAKS-UWVGGRQHSA-N	AEUTYOVWOVBAKS	CCC(CO)NCCNC(CC)CO	CC[C@@H](CO)NCCN[C@@H](CC)CO	ethambutol	"['ethambutol', '74-55-5', 'Myambutol', 'Ethambutolum', 'Aethambutolum', 'D-Ethambutol', 'Tibutol', '(+)-S,S-Ethambutol', 'Ethambutol Hydrochloride', '(+)-ethambutol', '(S,S)-ethambutol', ""(2S,2'S)-2,2'-(Ethane-1,2-diylbis(azanediyl))bis(butan-1-ol)"", 'Etambutolo [DCIT]', 'Etambutol [INN-Spanish]', 'Ethambutolum [INN-Latin]', 'S,S-Ethambutol', 'Diambutol', 'CHEBI:4877', ""(+)-2,2'-(Ethylenediimino)di-1-butanol"", '(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol', 'Purderal', ""(+)-N,N'-Bis(1-(hydroxymethyl)propyl)ethylenediamine"", ""1-Butanol,2,2'-(1,2-ethanediyldiimino)bis-, (2S,2'S)-"", 'EMB', 'Ethambutol (INN)', '8G167061QZ', '(2R)-2-[2-(1-hydroxybutan-2-ylamino)ethylamino]butan-1-ol', ""1-Butanol, 2,2'-(1,2-ethanediyldiimino)bis-, (2S,2'S)-"", 'ETHAMBUTOL [INN]', '(2S,7S)-2,7-diethyl-3,6-diazaoctane-1,8-diol', ""(2S,2'S)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol"", 'Etambutolo', '(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol', ""D-2,2'-(Ethylenediimino)di-1-butanol"", ""D-2,2'-(Ethylenediimino)bis(1-butanol)"", ""1-Butanol, 2,2'-(1,2-ethanediyldiimino)bis-, (S-(R*,R*))-"", ""1-Butanol, 2,2'-(ethylenediimino)di-, (+)-"", ""d,N,N'-Bis(1-hydroxymethylpropyl)ethylenediamine"", ""D-N,N'-Bis(1-hydroxymethylpropyl)ethylenediamine"", 'Ethambutol [INN:BAN]', ""(R)-2,2'-(1,2-Ethanediyldiimino)bis-1-butanol"", 'NCGC00178864-03', 'UNII-8G167061QZ', 'HSDB 3078', 'Servambutol (TN)', '95E', 'EINECS 200-810-6', 'Spectrum_001058', 'ETHAMBUTOL [MI]', 'Spectrum2_001014', 'Spectrum3_000426', 'Spectrum4_000545', 'Spectrum5_000702', 'ETHAMBUTOL [HSDB]', 'ETHAMBUTOL [VANDF]', ""1-Butanol, 2,2'-(1,2-ethanediyldiimino)bis-, (R)-"", 'Myambutol (dihydrochloride)', 'SCHEMBL3399', 'ETHAMBUTOL [WHO-DD]', 'BSPBio_002012', 'KBioGR_001209', 'KBioSS_001538', 'CHEMBL44884', 'DivK1c_000561', 'SPBio_001167', 'CL 40881 (dihydrochloride)', 'DTXSID8023006', 'GTPL12996', 'KBio1_000561', 'KBio2_001538', 'KBio2_004106', 'KBio2_006674', 'KBio3_001232', 'AEUTYOVWOVBAKS-UWVGGRQHSA-N', 'NINDS_000561', 'DTXSID901028179', 'HY-B0535', 'BDBM50448407', 'DB00330', 'IDI1_000561', 'NCGC00178864-01', 'NCGC00178864-04', 'SBI-0051375.P003', 'NS00000393', 'C06984', 'D07925', 'D94801', 'E-3950', 'EN300-150035', 'AB00053473_04', 'AB00053473_05', 'Q412318', ""(S,S)-2,2'-(1,2-Ethanediyldiimino)bis-1-butanol"", 'BRD-K93231391-300-03-1', ""(+)-(S,S)-2,2'-(1,2-Ethylenediimino)-di-1-butanol"", ""(2R*,2'R*)-2,2'-(Ethane-1,2-diyldiimino)dibutan-1-ol"", '(2S,2S)-2,2-(ETHANE-1,2-DIYLDIIMINO)DIBUTAN-1-OL', 'Ethambutol dihydrochloride, Antibiotic for Culture Media Use Only', '(2S)-2-[2-[[(1S)-1-(hydroxymethyl)propyl]amino]ethylamino]butan-1-ol', 'Ethambutol (dihydrochloride)', '1070-11-7', 'ethambutol', 'Ethambutol (dihydrochloride)', '1070-11-7']"	204.183778	-0.292599999999999	positive	mcedrug	pluskal_fda_drugs_5005_O14_id
YTHKMAIVPFVDNU-GPTWTFMPSA-N	YTHKMAIVPFVDNU	C=C1CCC2C(C)(COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)CCC2(C)C1C=CC1=CCOC1=O	C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	Dehydroandrographolide succinate	['Dehydroandrographolide succinate', '786593-06-4', 'DEHYDROANDROGRAPHOLIDESUCCINATE', '14-Deoxy-11,12-didehydroandrographolide bis(hemisuccinate)', '0X50BP49M1', '4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid', 'Butanedioic acid, 1-(((1R,2R,4aR,5R,8aS)-2-(3-carboxy-1-oxopropoxy)-5-((1E)-2-(2,5-dihydro-2-oxo-3-furanyl)ethenyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenyl)methyl) ester', '4-(((1R,2R,4aR,5R,8aS)-2-((3-Carboxypropanoyl)oxy)-1,4a-dimethyl-6-methylene-5-((E)-2-(2-oxo-2,5-dihydrofuran-3-yl)vinyl)decahydronaphthalen-1-yl)methoxy)-4-oxobutanoic acid', 'UNII-0X50BP49M1', 'CHEMBL3040746', 'SCHEMBL14958695', 'DTXSID901026359', 'HY-N0677', 'MFCD10566633', 's9224', 'AKOS037515374', 'CCG-269928', 'AC-34800', 'BS-45359', 'CS-0009708', '14-DEOXY-11,12-DEHYDROANDROGRAPHOLIDE SUCCINATE', 'Dehydroandrographolide succinate', 'Dehydroandrographolide succinate', '786593-06-4']	532.230847	3.5992000000000024	both	mcedrug	pluskal_fda_drugs_5005_O15_id
UIOFUWFRIANQPC-JKIFEVAISA-N	UIOFUWFRIANQPC	Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1	Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1	Flucloxacillin	['Flucloxacillin', 'FLOXACILLIN', '5250-39-5', 'Floxapen', 'flucloxacilina', 'Flucloxacilline', 'Flucloxacillinum', 'flucloxacillin sodium', 'Floxacillin [USAN]', 'Flucloxacilina [INN-Spanish]', 'Flucloxacilline [INN-French]', 'Flucloxacillinum [INN-Latin]', 'BRL 2039', '3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin', 'Flucloxacillin-Sodium', 'CHEBI:5098', 'Floxacillin (USAN)', 'Flucloxacillin (INN)', 'Flucloxacillin [INN]', 'BRL-2039', 'Floxapen (TN)', '(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '43B2M34G2V', '(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '1847-24-1', '(2S,5R,6R)-6-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6-(3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'Floxacillin sodium anhydrous', 'Flucloxacillin sodium anhydrous', 'MFIPC', 'NSC-277175', 'EINECS 226-051-0', 'UNII-43B2M34G2V', '6-[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Flucloxacillin,(S)', 'Floxapen sodium salt', 'FK 900 sodium', 'BRL 2039 sodium', 'FLOXACILLIN [MI]', 'Epitope ID:117416', 'SCHEMBL3823', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S(2alpha,5alpha,6beta))', 'FLUCLOXACILLIN [MART.]', 'CHEMBL222645', 'FLUCLOXACILLIN [WHO-DD]', 'DTXSID8023056', 'GTPL10910', 'BRL2039', 'UIOFUWFRIANQPC-JKIFEVAISA-N', '5250-39-5 (acid)', 'HY-A0246', 'BDBM50370590', 'DB00301', 'NCGC00485420-01', '(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Sodium', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,(2S,5R,6R)-', '6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'NCI60_002254', 'CS-0017591', 'NS00081140', 'D04196', 'EN300-19766067', 'Q1994556', 'W-105817', 'BRD-K27871792-001-01-8', 'Flucloxacillin, Antibiotic for Culture Media Use Only', '(2S,5R,6R)-6-(3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYL-4-ISOXAZOLYL)CARBONYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S(2.ALPHA.,5.ALPHA.,6.BETA.))', 'Flucloxacillin', 'Flucloxacillin sodium', '1847-24-1']	453.056148	2.19838	both	mcedrug	pluskal_fda_drugs_5005_O15_id
SNPLKNRPJHDVJA-UHFFFAOYSA-N	SNPLKNRPJHDVJA	CC(C)(CO)C(O)C(=O)NCCCO	CC(C)(CO)C(O)C(=O)NCCCO	DL-Panthenol	['DL-Panthenol', 'panthenol', '16485-10-2', 'DL-Pantothenol', '2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide', 'DL-Pantothenyl alcohol', 'Panthenolum', 'Panthenol, racemic', 'Pantenol', 'Pantenolo', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-', 'Alcool DL-pantotenilico', '62507-76-0', 'Pantenol [INN-Spanish]', 'Panthenolum [INN-Latin]', 'UNII-WV9CM0O67Z', 'EINECS 240-540-6', 'WV9CM0O67Z', '2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'NSC-759899', 'DTXSID3044598', 'PANTHENOL, DL-', 'MFCD00002944', 'DTXCID1024598', '(+-)-Pantothenyl alcohol', 'EC 240-540-6', 'DL-Pantothenol;DL-Pantothenyl alcohol', 'NSC 759899', 'Panthenol [USAN:USP:INN:BAN:JAN]', 'Pantenol (INN-Spanish)', 'Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, DL-', 'Panthenolum (INN-Latin)', 'PANTHENOL (MART.)', 'PANTHENOL [MART.]', 'Pantenolo [DCIT]', 'Panthenol , DL-form', 'PANTHENOL (USP MONOGRAPH)', 'PANTHENOL [USP MONOGRAPH]', 'PANTHENOL, RACEMIC (USP-RS)', 'PANTHENOL, RACEMIC [USP-RS]', 'pantothenylol alcohol', 'component of Zentinic', 'Panthenol (USAN:USP:INN:BAN:JAN)', 'Dexpanthenol [USAN)', 'SMR000857333', 'Alcool DL-pantotenilico [Italian]', 'SR-05000001760', 'Purple Toner', 'd,l- panthenol', 'NCGC00186658-01', 'ELF Perm', 'Roota Re F Tonic', 'Roota Re V Tonic', 'AAPE Hair Ampoule', 'Roota Re F for men', 'BREXTEM H', 'Roota Re V for women', '2,3-dimethylbutyramide', 'DL-Panthenol, 99%', 'Panthenol (USP/INN)', 'PANTHENOL [INN]', 'PANTHENOL [INCI]', 'PANTHENOL [USAN]', '(+-)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'PANTHENOL [VANDF]', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (+)- (9CI)', 'DL-PANTHENOL [FCC]', 'PANTHENOL [WHO-DD]', 'NGF 574H HAIR', 'SCHEMBL15567', 'DL-PANTHENOL [VANDF]', 'MLS001336015', 'MLS001336016', 'SHINMO SAENGBALEUM HAIR', 'NGF 574H HAIR TONIC', '(R)-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'CHEMBL1371937', 'D-(+)-2,3-dimethylbutyramide', 'HMS2093B14', 'HMS2234M16', 'HMS3371M11', 'Pharmakon1600-01505420', 'Pharmakon1600-01505656', 'SHINMO SAENGBALEUM TREATMENT', '(+/-)-PANTOTHENYL ALCOHOL', 'HY-B1024', 'Tox21_302660', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (+-)-', 'NSC759127', 'NSC759899', 's4566', 'AKOS015841508', 'Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (+/-)-', 'CCG-213502', 'CS-4541', 'NSC-759127', 'SB44496', 'ReOrganic Eyelash Growth Boosting Serum', 'NCGC00256864-01', 'AS-56363', 'SBI-0206818.P001', 'CAS-16485-10-2', 'ZHANGGUANG 101 HAIR FOLLICLE TONIC', 'NS00000985', 'P1318', 'A19436', 'D03726', 'H11256', 'AB00918367_05', 'A810597', 'Q196473', 'Q-201031', 'SR-05000001760-1', 'SR-05000001760-3', '3-(2,4-Dihydroxy-3,3-dimethylbutyramido)-1-propanol', 'BRD-A59413292-001-04-1', 'Butanamide,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-', '(+/-)-2,4-Dihydroxy-3,3-dimethylbutyric 3-hydroxypropylamide', '3,3-dimethyl-2,4-bis(oxidanyl)-N-(3-oxidanylpropyl)butanamide', 'D-2,4-Dihydroxy-3,3-dimethyl-N-(3-hydroxypropyl)butyramide', 'Dl-2 4-Dihydroxy-N-(3-Hydroxypropyl)-3 3-Dimethylbutyramide', '(+/-)-2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutyramide', 'Butanamide,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (R)-', 'Butyramide,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, D-(+)-', 'Panthenol, racemic, United States Pharmacopeia (USP) Reference Standard', '(+/-)-alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide', 'BUTYRAMIDE, .ALPHA.,.GAMMA.-DIHYDROXY-N-(3-HYDROXYPROPYL)-.BETA.,.BETA.-DIMETHYL-', 'BUTYRAMIDE, 2,4-DIHYDROXY-N-(3-HYDROXYPROPYL)-3,3-DIMETHYL-, (+/-)-', 'DL-Panthenol', 'DL-Panthenol', '16485-10-2']	205.131408	-1.1355999999999995	both	mcedrug	pluskal_fda_drugs_5005_O15_id
BQIPXWYNLPYNHW-UHFFFAOYSA-N	BQIPXWYNLPYNHW	CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C	CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C	Metipranolol	['Metipranolol', '22664-55-7', 'OptiPranolol', 'Metipranololum', 'Metipranololum [INN-Latin]', 'VUAB-6453', 'Trimepranol', 'D,l-metipranolol', 'Disorat', 'VUAB6453', '[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate', 'X39AL81KEB', 'BM-01004', 'BM01.004', 'VUAB6453 (SPOFA)', 'Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2,3,6-trimethyl-, 1-acetate', 'CHEBI:6897', 'DTXSID4046078', 'Turoptin', 'NCGC00159498-02', 'BM-01.004', '4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenyl acetate', 'VUFB-6453', 'Acetic acid 4-(2-hydroxy-3-isopropylamino-propoxy)-2,3,6-trimethyl-phenyl ester', 'Phenol, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-2,3,6-trimethyl-, 1-acetate', 'EINECS 245-151-5', 'Metipranolol (USAN/INN)', 'UNII-X39AL81KEB', 'BRN 2152010', 'Metipranolol [USAN:INN:BAN]', '(RS)-4-(2-Hydroxy-3-isopropylaminopropoxy)-2,3,6-trimethylphenyl acetat', '1-(4-Hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-2-propanol 4-acetate', '4-(2-Hydroxy-3-((1-methylethyl)-amino)propoxy)-2,3,6-trimethylphenol 1-acetate', '(+-)-metipranolol', '(+-)-1-(4-Hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-2-propanol 4-acetate', '(+/-)-metipranolol', 'METIPRANOLOL [MI]', 'METIPRANOLOL [INN]', 'METIPRANOLOL [USAN]', '2-Propanol, 1-(4-hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-, 4-acetate', 'CHEMBL1291', 'METIPRANOLOL [VANDF]', 'SCHEMBL24324', 'METIPRANOLOL [MART.]', 'METIPRANOLOL [WHO-DD]', 'GTPL7239', 'DTXCID2026078', 'BQIPXWYNLPYNHW-UHFFFAOYSA-N', 'EX-A4499', 'Tox21_111719', 'AKOS015995599', 'DB01214', 'Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2,3,6-trimethyl-, (+-)-, 1-acetate', 'NCGC00159498-03', 'MS-24496', 'CAS-22664-55-7', 'HY-121567', 'CS-0082752', 'NS00004058', 'C07915', 'D02374', 'EN300-18563025', 'L001291', 'SR-01000883679', 'Q6593346', 'SR-01000883679-1', '1-(2,3,5-trimethyl-4-acetoxyphenoxy)-3-isopropylamino-2-propanol', '4-(2-hydroxy-3-(isopropylamino)propoxy)-2,3,6-trimethylphenyl acetate', '4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate', '[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2, 3, 6-trimethylphenyl] acetate', '(+/-)-1-(4-HYDROXY-2,3,5-TRIMETHYLPHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL 4-ACETATE', 'PHENOL, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-2,3,6-TRIMETHYL-, (+/-)-, 1-ACETATE', 'METIPRANOLOL HYDROCHLORIDE', '36592-77-5', 'Metipranolol HCl', 'MetipranololHydrochloride', 'Betamann', 'UNII-FBW237ALKD', 'FBW237ALKD', 'Metipranolol (hydrochloride)', 'CHEBI:34845', '1-(2,3,5-TRIMETHYL-4-ACETOXYPHENOXY)-3(ISOPROPYLAMINO)-2-PROPANOL MONOHYDRO CHLORIDE', '4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-2,3,6-trimethyl-phenol, 1-acetate, monohydrochloride', 'PHENOL, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-2,3,6-TRIMETHYL-, 1-ACETATE, HYDROCHLORIDE', 'PHENOL, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-2,3,6-TRIMETHYL-, 1-ACETATE, HYDROCHLORIDE (1:1)', 'Optipranolol (TN)', '4-(2-hydroxy-3-(propan-2-ylamino)propoxy)-2,3,6-trimethylphenyl acetate hydrochloride', '3-(4-(acetyloxy)-2,3,5-trimethylphenoxy)-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride', 'SCHEMBL41879', 'CHEMBL1200947', 'DTXSID80957866', 'AKOS040742135', 'METIPRANOLOL HYDROCHLORIDE [MI]', '[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride', 'HY-16316', 'METIPRANOLOL HYDROCHLORIDE [VANDF]', 'MS-25314', 'Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2,3,6-trimethyl-, (+-)-, 1-acetate, hydrochloride', 'METIPRANOLOL HYDROCHLORIDE [WHO-DD]', 'CS-0006289', 'D02081', 'G13257', 'METIPRANOLOL HYDROCHLORIDE [ORANGE BOOK]', 'Q27116294', '(+/-)-1-(4-HYDROXY-2,3,5-TRIMETHYLPHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL 4-ACETATE HYDROCHLORIDE', 'Metipranolol', 'Metipranolol hydrochloride', '36592-77-5']	309.194008	1.18591	positive	mcedrug	pluskal_fda_drugs_5005_O15_id
HQMNCQVAMBCHCO-DJRRULDNSA-N	HQMNCQVAMBCHCO	CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)c(C)c(OC)cc1C	CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)c(C)c(OC)cc1C	etretinate	['etretinate', '54350-48-0', 'Tegison', 'Ethyl etrinoate', 'Retinoid', 'Etretinato', 'Etretinatum', 'Ro 10-9359', 'Tigason', 'CCRIS 3615', 'CHEBI:4913', 'Ro-109359', 'HSDB 7185', 'Etretinatum [INN-Latin]', 'Etretinato [INN-Spanish]', 'UNII-65M2UDR9AG', 'EINECS 259-119-3', '65M2UDR9AG', 'NSC 297936', 'NSC-297936', 'ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate', 'Ro-10-9359', 'DTXSID0023036', 'Ethyl (all-E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate', 'Ethyl all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate', '3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonanetetraenoic acid ethyl ester', 'DTXCID603036', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (all-E)-', 'NSC297936', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-, ethyl ester, (all-E-)', 'NCGC00167500-01', 'Etretinatum (INN-Latin)', 'Etretinato (INN-Spanish)', 'ETRETINATE (MART.)', 'ETRETINATE [MART.]', '2,4,6,8-Nonanetetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, all-trans-', '2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (2E,4E,6E,8E)-', 'Etrinoate, Ethyl', '(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid ethyl ester', 'ACITRETIN IMPURITY B (EP IMPURITY)', 'ACITRETIN IMPURITY B [EP IMPURITY]', 'CAS-54350-48-0', 'SR-05000001511', 'Etretinate [USAN:INN:BAN:JAN]', 'ETRETINATE [MI]', 'ETRETINATE [INN]', 'ETRETINATE [JAN]', 'TEGISON (TN)', 'ETRETINATE [HSDB]', 'ETRETINATE [USAN]', 'ETRETINATE [VANDF]', 'CHEMBL464', 'SCHEMBL3123', 'ETRETINATE [WHO-DD]', 'Etretinate (JAN/USAN/INN)', 'GTPL7599', 'ETRETINATE [ORANGE BOOK]', 'CHEBI:94591', 'D05BB01', 'ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate', 'HQMNCQVAMBCHCO-DJRRULDNSA-N', 'HMS2090G06', 'HMS3713F22', 'HY-B0797', 'Tox21_112501', 'BDBM50248000', 'LMPR01090046', 'MFCD00866624', 's4699', 'AKOS015889992', 'Tox21_112501_1', 'AC-6823', 'CCG-220590', 'CS-3926', 'NCGC00167500-02', 'AS-77381', 'Etretinate 100 microg/mL in Acetonitrile', 'E1293', 'NS00010325', 'A11564', 'D00316', 'AB01275503-01', 'A830117', 'ISOPROPYL-PYRIDIN-4-YL-AMINEDIHYDROCHLORIDE', 'Q554297', 'SR-05000001511-1', 'SR-05000001511-2', 'W-105640', 'BRD-K36248164-001-01-8', 'Ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate', 'Ethyl-all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate', '(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic Acid, Ethyl Ester', '(2E,4E,6E,8E)-ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate', '(all E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid ethyl ester', '2,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (all E)-', '2,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (all-E)-', 'ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-[2,3,6-trimethyl-4-(methyloxy)phenyl]nona-2,4,6,8-tetraenoate', 'ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoate;Etretinate', 'etretinate', 'Etretinate', '54350-48-0']	354.219495	4.9643100000000056	positive	mcedrug	pluskal_fda_drugs_5005_O15_id
CZIVBXRTZPPALG-WHVTUKPPSA-N	CZIVBXRTZPPALG	CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CC21C	CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3C[C@@]21C	(1aR,5aR,5bS,8R,8aS,9aS,9bS,9cS)-8-Acetyl-4-chloro-8a,9b-dimethyl-2-oxo-1a,2,5a,5b,6,7,8,8a,9,9a,9b,9c-dodecahydro-1H-cyclopropa[a]pentaleno[1,2-h]naphthalen-8-yl acetate	['(1aR,5aR,5bS,8R,8aS,9aS,9bS,9cS)-8-Acetyl-4-chloro-8a,9b-dimethyl-2-oxo-1a,2,5a,5b,6,7,8,8a,9,9a,9b,9c-dodecahydro-1H-cyclopropa[a]pentaleno[1,2-h]naphthalen-8-yl acetate', 'HY-13604', '[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.6.0.02,8.03,5.012,16]heptadeca-7,9-dienyl] acetate', 'Cyproterone acetate', '427-51-0', '(1aR,5aR,5bS,8R,8aS,9aS,9bS,9cS)-8-Acetyl-4-chloro-8a,9b-dimethyl-2-oxo-1a,2,5a,5b,6,7,8,8a,9,9a,9b,9c-dodecahydro-1H-cyclopropa[a]pentaleno[1,2-h]naphthalen-8-yl acetate', 'Cyproterone acetate', '427-51-0']	402.159787	4.217500000000004	missing	mcedrug	pluskal_fda_drugs_5005_O15_id
NEZOEVMZBDYNHZ-PCSMNQRKSA-N	NEZOEVMZBDYNHZ	CC1=C2N=C(C=C3NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7c6cc(C)c(C)c7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O	CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7c6cc(C)c(C)c7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O	Hydroxocobalamin hydrochloride	['Hydroxocobalamin hydrochloride', 'Hydroxocobalamin xhydrochloride', 'Hydroxocobalamin (monohydrochloride)', '59461-30-2', 'cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate;hydroxide;hydrochloride', '58288-50-9', 'Hydroxocobalaminxhydrochloride', 'HY-B2209A', 'CS-7720', 'Hydroxocobalamin hydrochloride', 'Hydroxocobalamin (monohydrochloride)', '59461-30-2']	1271.646781	2.625400000000009	missing	mcedrug	pluskal_fda_drugs_5005_O15_id
XVPBINOPNYFXID-LHDUFFHYSA-N	XVPBINOPNYFXID	O=C1CCCC2C3CCC[N+]4([O-])CCCC(CN12)C34	O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34	Oxymatrine	"['Oxymatrine', '16837-52-8', 'Ammothamnine', 'Matrine N-oxide', 'Oxysophoridine', 'Matrine oxide', 'Matrine 1beta-oxide', 'CHEBI:2672', '54809-74-4', 'MFCD00210339', '(1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one', '(1R,2R,9S,13R,17S)-13-Oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one', 'Sophoridine N-oxide', 'Oxymatrine,(S)', '1212383-03-3', 'SMR000543093', 'Pachycarpidine', ""(7aS,13aR,13bR,13cS)dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one 4-oxide"", '(+)-oxymatrine', 'MLS001215101', 'MLS006011817', 'Oxymatrine (Matrine N-oxide)', 'CHEMBL458337', 'SCHEMBL13394285', 'DTXSID40937482', 'XVPBINOPNYFXID-LHDUFFHYSA-N', 'HMS2854E03', 'AMY25589', 'BDBM50597716', 's2338', 'AKOS004120031', 'AKOS022168212', 'AC-6063', 'CCG-267091', 'NCGC00346596-01', 'NCGC00346596-02', '1ST40311', 'AS-15173', 'NS00018296', 'A870349', 'Q-100202', 'Q15425294', '(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.0?,?.0??,??]heptadecan-13-ium-13-olate', ""1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one,dodecahydro-, 4-oxide, (7aR,13aR,13bR,13cS)-"", ""rel-(41S,7aS,13aR,13bR)-10-Oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine 4-oxide"", ""rel-(41S,7aS,13aR,13bR)-10-Oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine4-oxide"", 'Oxymatrine', 'Oxymatrine', '16837-52-8']"	264.183778	1.8843	positive	mcedrug	pluskal_fda_drugs_5005_O15_id
YTHKMAIVPFVDNU-GPTWTFMPSA-N	YTHKMAIVPFVDNU	C=C1CCC2C(C)(COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)CCC2(C)C1C=CC1=CCOC1=O	C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	Dehydroandrographolide succinate	['Dehydroandrographolide succinate', '786593-06-4', 'DEHYDROANDROGRAPHOLIDESUCCINATE', '14-Deoxy-11,12-didehydroandrographolide bis(hemisuccinate)', '0X50BP49M1', '4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid', 'Butanedioic acid, 1-(((1R,2R,4aR,5R,8aS)-2-(3-carboxy-1-oxopropoxy)-5-((1E)-2-(2,5-dihydro-2-oxo-3-furanyl)ethenyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenyl)methyl) ester', '4-(((1R,2R,4aR,5R,8aS)-2-((3-Carboxypropanoyl)oxy)-1,4a-dimethyl-6-methylene-5-((E)-2-(2-oxo-2,5-dihydrofuran-3-yl)vinyl)decahydronaphthalen-1-yl)methoxy)-4-oxobutanoic acid', 'UNII-0X50BP49M1', 'CHEMBL3040746', 'SCHEMBL14958695', 'DTXSID901026359', 'HY-N0677', 'MFCD10566633', 's9224', 'AKOS037515374', 'CCG-269928', 'AC-34800', 'BS-45359', 'CS-0009708', '14-DEOXY-11,12-DEHYDROANDROGRAPHOLIDE SUCCINATE', 'Ddhads', '76958-99-1', 'Dehydroandrographolide Succinate Potasium Salt', 'Kalii Dehydrographolidi Succinas', 'potassium;4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoate', 'Potassium dehydroandrographolide succinate', 'Potassium 4-(((1R,2R,4aR,5R,8aS)-2-((3-carboxypropanoyl)oxy)-1,4a-dimethyl-6-methylene-5-((E)-2-(2-oxo-2,5-dihydrofuran-3-yl)vinyl)decahydronaphthalen-1-yl)methoxy)-4-oxobutanoate', 'KaliiDehydrographolidiSuccinas', 'HY-N0677A', 'BDA95899', 'CCG-270096', 'CS-0022561', 'G13692', 'Butanedioic acid, mono((2-(3-carboxy-1-oxopropoxy)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethenyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenyl)methyl) ester, monopotassium salt, (1R-(1alpha,2alpha,4aalpha,5alpha(E),8abeta))-', 'Dehydroandrographolide succinate', 'Kalii Dehydrographolidi Succinas', '76958-99-1']	532.230847	3.5992000000000024	missing	mcedrug	pluskal_fda_drugs_5005_O16_id
AGBQKNBQESQNJD-UHFFFAOYSA-N	AGBQKNBQESQNJD	O=C(O)CCCCC1CCSS1	O=C(O)CCCCC1CCSS1	thioctic acid	"['thioctic acid', 'dl-Thioctic acid', '1077-28-7', 'alpha-Lipoic acid', '5-(1,2-Dithiolan-3-yl)pentanoic acid', 'DL-alpha-Lipoic acid', '1,2-dithiolane-3-pentanoic acid', 'alpha Lipoic Acid', 'Biletan', '62-46-4', '6,8-Thioctic acid', 'Thioctacid', 'DL-6,8-Thioctic acid', 'dl-Lipoic acid', '6-Thioctic acid', 'Lipothion', 'Liposan', 'Thioctsan', 'Tioctacid', 'Rac-lipoate', '1,2-Dithiolane-3-valeric acid', '6,8-Dithiooctanoic acid', 'alpha-Liponsaeure', 'DL-6-Thioctic acid', 'Thioctic acid dl-form', 'alpha-liponic acid', 'Thioktsaeure', 'Tioctidasi', '(RS)-Lipoic acid', '5-(dithiolan-3-yl)pentanoic acid', '5-(1,2-Dithiolan-3-yl)valeric acid', 'espa-lipon', 'Acetate-replacing factor', '6,8-Thiotic acid', 'Thioctansaeure', '5-(Dithiolan-3-yl)valeric acid', '(+-)-Lipoic acid', '6-Thiotic acid', '.alpha.-Lipoic acid', 'DL-1,2-Dithiolane 3-valeric acid', 'thioctate', 'Thioctic acid [JAN]', 'Thioctsaeure', 'Thiocacid', 'Thioctan', 'liponic acid', 'Thiooctic acid', 'Lip(S2)', 'a-lipoic acid', 'DL-.alpha.-Lipoic acid', 'Acidum thiocticum', '(+/-)-1,2-Dithiolane-3-pentanoic acid', 'A-lipoicum acidum', 'DL-1,2-Dithiolane-3-valeric acid', 'lipoate', 'MFCD00005474', 'NSC 90788', 'Lipoic acid, alpha', 'Lipoic acid, dl-', 'NSC 628502', '(+-)-1,2-Dithiolane-3-pentanoic acid', '.alpha.-Liponic acid', 'CHEBI:16494', 'C8H14O2S2', 'DL-1,2-Dithiolan-3-valeriansaeure', '(.+-.)-Lipoic acid', 'NSC-90788', '(RS)-.alpha.-Lipoic acid', '5-[3-(1,2-dithiolanyl)]pentanoic acid', 'CHEMBL33864', 'Tioctic Acid', 'DTXSID7025508', '(.+-.)-.alpha.-Lipoic acid', '73Y7P0K73Y', '1,2-DITHIOLANE-3-VALERIC ACID, (+-)-', 'NSC90788', 'NSC-628502', 'Thioctic acid (JAN)', 'NCGC00016032-06', 'Protogen A', 'DTXCID705508', 'Thioktsaeure [German]', 'biomolipon', 'duralipon', 'Alipure', 'AlphaLipogamma', 'Thiotacid', 'biomo lipon', 'espa lipon', 'Alpha Lipogamma', 'Alpha-Lipogamma', 'Pyruvate oxidation factor', 'DL-Thiocticacid', 'Pleomix Alpha', 'Thioctacide T', 'Verla Lipon', 'AlphaLipon Stada', 'Alpha Lippon AL', 'alpha-Liponsaeure [German]', 'Alpha Lipon Stada', 'Alpha-Lipon Stada', 'Liponsaureratiopharm', 'alpha-lipon 300', 'SMR000058198', 'CAS-1077-28-7', 'Liponsaure-ratiopharm', '(+-)-Thioctic acid', '5-(3-(1,2-DITHIOLANYL))PENTANOIC ACID', 'alpha Liponsaure von ct', 'Tioctidasi acetate replacing factor', '(R)-(+)-alpha-Lipoic acid;R-(+)-Thioctic acid', 'SR-01000737460', 'DL-6,8-DITHIOOCTANOIC ACID', '(RS)-alpha-Lipoic acid', 'EINECS 200-534-6', 'EINECS 214-071-2', '(+-)-alpha-lipoic acid', 'BRN 0081853', 'BRN 0122410', 'UNII-73Y7P0K73Y', 'Alphalipoic-acid', 'DL-1,2-Dithiolan-3-valeriansaeure [German]', 'Thioctic acid [INN:BAN:JAN]', 'HSDB 7818', 'D,L-Lipoic acid', 'Thiotomin (TN)', 'DL-a-Lipoic acid', 'D,L-Thioctic acid', 'lipoic acid (LA)', 'alpha -Lipoic Acid', 'rac ?-Lipoic Acid', '(RS)-thioctic acid', 'LIPOIC-ACID', 'rac alpha-Lipoic Acid', '()-alpha-Lipoic acid', 'Spectrum_001618', '5-(1,2-dithiolan-3-yl)-pentanoate', 'Thioctic acid, dl-form', 'R-(+)-alpaLipoic acid', '1,2-Dithiolane-3-pentanoic acid, (+-)-', 'Spectrum2_001605', 'Spectrum3_001188', 'Spectrum4_000217', 'Spectrum5_001298', '(S)-(-)-Thiocticacid', '(+/-)-a-Lipoic acid', 'cid_864', '(.+-.)-Thioctic acid', 'Lipoic acid, alpha [NF]', 'bmse000542', 'Epitope ID:150922', '(+/-)-?-Lipoic acid', '(.+/-.)-Lipoic acid', 'THIOCTIC ACID [MI]', 'R)-(+)-alpha-Lipoic acid', 'SCHEMBL51065', 'BSPBio_002835', 'KBioGR_000853', 'KBioSS_002098', 'THIOCTIC ACID [HSDB]', 'THIOCTIC ACID [INCI]', '5-19-07-00237 (Beilstein Handbook Reference)', 'MLS000069736', 'MLS001332379', 'MLS001332380', 'MLS002153365', 'DivK1c_000912', 'SPECTRUM1503941', 'SPBio_001609', 'THIOCTIC ACID [MART.]', 'THIOCTIC ACID [WHO-DD]', 'BDBM10515', 'HMS502N14', 'HY-N0492R', 'KBio1_000912', 'KBio2_002098', 'KBio2_004666', 'KBio2_007234', 'KBio3_002335', 'A-LIPOICUM ACIDUM [HPUS]', 'ALPHA LIPOIC ACID [VANDF]', 'ALPHA-LIPOIC ACID [VANDF]', 'NINDS_000912', 'thioctic acid (alpha-lipoic acid)', 'HMS1922M22', 'HMS3649H08', 'HMS3885I16', 'Pharmakon1600-01503941', 'THIOCTIC ACID, (+/-)-', 'ALPHA LIPOIC ACID [USP-RS]', 'BCP13221', 'BCP14048', 'BCP18944', 'HY-N0492', 'THIOCTIC ACID DL-FORM [MI]', 'Tox21_110285', 'Tox21_201808', 'Tox21_303092', 'AC7875', 'CCG-39063', 'dl-1,2-Dithiolane-3-pentanoic acid', 'NSC628502', 'NSC758651', 's3996', 'THIOCTIC ACID [EP MONOGRAPH]', '()-1,2-Dithiolane-3-pentanoic acid', 'AKOS000121582', 'AKOS016339634', 'Tox21_110285_1', 'AB09328', 'AM84329', 'CS-4370', 'KS-1322', 'NSC-758651', 'SB49517', 'IDI1_000912', 'ALPHA LIPOIC ACID [USP IMPURITY]', 'NCGC00016032-02', 'NCGC00016032-03', 'NCGC00016032-04', 'NCGC00016032-05', 'NCGC00016032-07', 'NCGC00016032-08', 'NCGC00016032-09', 'NCGC00016032-11', 'NCGC00016032-14', 'NCGC00090872-01', 'NCGC00090872-02', 'NCGC00090872-03', 'NCGC00090872-04', 'NCGC00090872-05', 'NCGC00256970-01', 'NCGC00259357-01', '(+/-)-alpha-Lipoic acid, >=98.0%', '.ALPHA.-LIPOIC ACID, (+/-)-', 'AC-22673', 'BP-31070', 'NCI60_042014', 'R)-(+)-|A-Lipoic acid OOEthyAoEthAEa', 'SY010902', '(R)-(+)-(c) paragraph sign-Lipoic acid', 'SBI-0051871.P002', '5-(1,2-Dithiolan-3-yl)pentanoic acid #', '( inverted exclamation markA)-a-Lipoic acid', '1,2-Dithiolane-3-valeric acid, (.+-.)-', 'CS-0694773', 'L0058', 'NS00001602', '1,2-Dithiolane-3-pentanoic acid, (.+-.)-', '1,2-Dithiolane-3-valeric acid, (.+/-.)-', 'EN300-17612', '1,2-Dithiolane-3-pentanoic acid, (.+/-.)-', 'C00725', 'D00086', 'AB00052393_09', 'A801751', 'Q312229', '1,2-Dithiolane-3-pentanoic acid, (+-)- (9CI)', 'J-002007', 'J-520421', 'SR-01000737460-2', 'SR-01000737460-6', '5-((3RS)-1,2-DITHIOLAN-3-YL)PENTANOIC ACID', 'Z56969297', 'F2191-0208', '.DELTA.-(3-(1,2-DITHIACYCLOPENTYL))PENTANOIC ACID', 'Thioctic acid, European Pharmacopoeia (EP) Reference Standard', '(+/-)-alpha-Lipoic acid, BioReagent, cell culture tested, >=99%', '(+/-)-alpha-Lipoic acid, synthetic, >=99% (titration), powder', '1,2-Dithiolane-3-pentanoic acid; 5-(1,2-Dithiolan-3-yl)valeric acid', 'Alpha Lipoic Acid, United States Pharmacopeia (USP) Reference Standard', '(R)-(+)-1,2-Dithiolane-3-pentanoic acid; R-(+)-Thioctic acid; R-(+)-alpha-Lipoic acid', ""AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark?-Lipoic Acid"", 'Thioctic acid containing impurity B, European Pharmacopoeia (EP) Reference Standard', 'Thioctic acid for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Thioctic Acid;1,2-Dithiolane-3-pentanoic acid;5-(1,2-Dithiolan-3-yl)valeric acid', 'α-Lipoic Acid', 'thioctic acid', 'α-Lipoic Acid', '1077-28-7']"	206.043522	2.7851000000000017	missing	mcedrug	pluskal_fda_drugs_5005_O16_id
NEZOEVMZBDYNHZ-PCSMNQRKSA-N	NEZOEVMZBDYNHZ	CC1=C2N=C(C=C3NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7c6cc(C)c(C)c7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O	CC1=C2N=C(C=C3N/C(=C(/C)C4=NC(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7c6cc(C)c(C)c7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O	Hydroxycobalamine acetate	['Hydroxycobalamine acetate', 'Hydroxocobalamin (acetate)', 'HY-B2209B', 'CS-0099171', '22465-48-1', 'Hydroxycobalamine acetate', 'Hydroxocobalamin (acetate)', '22465-48-1']	1271.646781	2.625400000000009	missing	mcedrug	pluskal_fda_drugs_5005_O16_id
BQIPXWYNLPYNHW-UHFFFAOYSA-N	BQIPXWYNLPYNHW	CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C	CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C	Metipranolol	['Metipranolol', '22664-55-7', 'OptiPranolol', 'Metipranololum', 'Metipranololum [INN-Latin]', 'VUAB-6453', 'Trimepranol', 'D,l-metipranolol', 'Disorat', 'VUAB6453', '[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate', 'X39AL81KEB', 'BM-01004', 'BM01.004', 'VUAB6453 (SPOFA)', 'Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2,3,6-trimethyl-, 1-acetate', 'CHEBI:6897', 'DTXSID4046078', 'Turoptin', 'NCGC00159498-02', 'BM-01.004', '4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenyl acetate', 'VUFB-6453', 'Acetic acid 4-(2-hydroxy-3-isopropylamino-propoxy)-2,3,6-trimethyl-phenyl ester', 'Phenol, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-2,3,6-trimethyl-, 1-acetate', 'EINECS 245-151-5', 'Metipranolol (USAN/INN)', 'UNII-X39AL81KEB', 'BRN 2152010', 'Metipranolol [USAN:INN:BAN]', '(RS)-4-(2-Hydroxy-3-isopropylaminopropoxy)-2,3,6-trimethylphenyl acetat', '1-(4-Hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-2-propanol 4-acetate', '4-(2-Hydroxy-3-((1-methylethyl)-amino)propoxy)-2,3,6-trimethylphenol 1-acetate', '(+-)-metipranolol', '(+-)-1-(4-Hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-2-propanol 4-acetate', '(+/-)-metipranolol', 'METIPRANOLOL [MI]', 'METIPRANOLOL [INN]', 'METIPRANOLOL [USAN]', '2-Propanol, 1-(4-hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-, 4-acetate', 'CHEMBL1291', 'METIPRANOLOL [VANDF]', 'SCHEMBL24324', 'METIPRANOLOL [MART.]', 'METIPRANOLOL [WHO-DD]', 'GTPL7239', 'DTXCID2026078', 'BQIPXWYNLPYNHW-UHFFFAOYSA-N', 'EX-A4499', 'Tox21_111719', 'AKOS015995599', 'DB01214', 'Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2,3,6-trimethyl-, (+-)-, 1-acetate', 'NCGC00159498-03', 'MS-24496', 'CAS-22664-55-7', 'HY-121567', 'CS-0082752', 'NS00004058', 'C07915', 'D02374', 'EN300-18563025', 'L001291', 'SR-01000883679', 'Q6593346', 'SR-01000883679-1', '1-(2,3,5-trimethyl-4-acetoxyphenoxy)-3-isopropylamino-2-propanol', '4-(2-hydroxy-3-(isopropylamino)propoxy)-2,3,6-trimethylphenyl acetate', '4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate', '[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2, 3, 6-trimethylphenyl] acetate', '(+/-)-1-(4-HYDROXY-2,3,5-TRIMETHYLPHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL 4-ACETATE', 'PHENOL, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-2,3,6-TRIMETHYL-, (+/-)-, 1-ACETATE', 'Metipranolol', 'Metipranolol', '22664-55-7']	309.194008	1.18591	positive	mcedrug	pluskal_fda_drugs_5005_O16_id
PHWXUGHIIBDVKD-UHFFFAOYSA-N	PHWXUGHIIBDVKD	Cc1cc2c(cc1CC(=O)c1c(S(=O)(=O)Nc3c(Cl)c(C)no3)ccs1)OCO2	Cc1cc2c(cc1CC(=O)c1c(S(=O)(=O)Nc3c(Cl)c(C)no3)ccs1)OCO2	Sitaxsentan	['Sitaxsentan', 'Sitaxentan', '184036-34-8', 'TBC-11251', 'N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide', 'TBC11251', 'IPI-1040', 'J9QH779MEM', 'CHEMBL282724', 'DTXSID0057673', 'N-(4-Chloro-3-methyl-5-isoxazolyl)-2-((4,5-(methylenedioxy)-o-toly)acetyl)-3-thiophenesulfonamide', 'N-(4-chloro-3-methyl-5-isoxazolyl)-2-(3,4-(methylenedioxy)-6-methyl)phenylacetyl-3-thiophenesulfonamide', 'TBC 11251', 'Sitaxentan [INN]', 'IPI 1040', 'Sitaxentan [USAN:INN]', 'UNII-J9QH779MEM', 'SITAXSENTAN [MI]', 'Sitaxentan (USAN/INN)', 'SITAXENTAN [USAN]', 'SITAXENTAN [WHO-DD]', '3-Thiophenesulfonamide, N-(4-chloro-3-methyl-5-isoxazolyl)-2-((6-methyl-1,3-benzodioxol-5-yl)acetyl)-', 'N-(4-Chloro-3-methyl-5-isoxazolyl)-2-((2-methyl-4,5-methylenedioxyphenyl)acetyl)thiophene-3-sulfonamide', 'N-(4-Chloro-3-methyl-5-isoxazolyl)-2-((3,4-(methylenedioxy)-6-methylphenyl)acetyl)-3-thiophenesulfonamide', 'SCHEMBL803344', 'GTPL3950', 'DTXCID1031462', 'CHEBI:135736', 'PHWXUGHIIBDVKD-UHFFFAOYSA-N', 'BCP13848', 'Tox21_113725', 'BDBM50058126', 'AKOS016009151', 'CS-0402', 'DB06268', 'SB19551', 'NCGC00253587-01', 'HY-76520', 'TS-07896', 'TBC11251 / TBC-11251', 'CAS-184036-34-8', 'FT-0701871', 'NS00008319', 'D07171', 'A927076', 'EN300-19769327', 'Q905664', 'SR-01000945028', 'SR-01000945028-1', '2-[2-(6-methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thiophene-3-sulfonic acid (4-chloro-3-methyl-isoxazol-5-yl) amide', '2-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thiophene-3-sulfonic acid (4-chloro-3-methyl-isoxazol-5-yl)-amide', '2-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thiophene-3-sulfonic acid (4-chloro-3-methyl-isoxazol-5-yl)-amide (Sitaxsentan)', 'N- (4- chloro- 3- methyl- oxazol- 5- yl)- 2- [2- (6- methylbenzo[1,3]dioxol- 5- yl)acetyl]- thiophene- 3- sulfonamide', 'N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-dioxaindan-5-yl)acetyl]thiophene-3-sulfonamide', 'N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide', 'N-(4-chloro-3-methyl-5-isoxazolyl)-2-[(6-methyl-1,3-benzodioxol-5-yl) acetyl]-3-thiophenesulphonamide', 'N-(4-Chloro-3-methyloxazol-5-yl)-2-[2-(6-methylbenzo[1,3]dioxol-5-yl)acetyl]thiophene-3-sulfonamide', 'Sitaxsentan sodium', 'Sitaxentan sodium', '210421-74-2', 'Thelin', 'Sitaxsentan (sodium)', 'TBC-11251NA', 'Sitaxsentan sodium salt', 'TBC-11251Z', 'Sitaxentan sodium [USAN]', 'TBC-11251 SODIUM', '6V9JH46E20', 'sodium;(4-chloro-3-methyl-1,2-oxazol-5-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide', 'IPI 1040 (sodium);TBC11251 (sodium)', 'sodium (4-chloro-3-methylisoxazol-5-yl)((2-(2-(6-methylbenzo[d][1,3]dioxol-5-yl)acetyl)thiophen-3-yl)sulfonyl)amide', 'SITAXSENTANSODIUM', '3-THIOPHENESULFONAMIDE, N-(4-CHLORO-3-METHYL-5-ISOXAZOLYL)-2-(2-(6-METHYL-1,3-BENZODIOXOL-5-YL)ACETYL)-, SODIUM SALT (1:1)', '3-Thiophenesulfonamide, N-(4-chloro-3-methyl-5-isoxazolyl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]-, sodium salt (1:1)', 'Sitaxentan sodium salt', 'Sodium (4-chloro-3-methyl-1,2-oxazol-5-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide', 'PF-1228305', 'TBC11251 sodium salt', 'Sitaxsentan sodium [USAN]', 'TBC 11251 sodium salt', 'C18H14ClN2NaO6S2', 'UNII-6V9JH46E20', 'CHEMBL2105740', 'MDTNUYUCUYPIHE-UHFFFAOYSA-N', 'HMS3651J14', 'HMS3749C05', 'SITAXENTAN SODIUM [WHO-DD]', 'AMY16436', 'BCP08362', 'MFCD11040990', 'SITAXENTAN SODIUM [EMA EPAR]', 'SITAXSENTAN SODIUM SALT [MI]', 'AKOS022171691', 'CS-0364', 'SB19552', 'AC-24852', 'AS-16964', 'HY-11103', 'Sitaxentan sodium salt, >=98% (HPLC)', 'sodium 4-chloro-3-methyl-5-(((2-(2-(6-methylbenzo[d][1,3]dioxol-5-yl)acetyl)thiophen-3-yl)sulfonyl)imino)-5H-isoxazol-2-ide', 'SW219294-1', 'J-013795', 'J-524245', 'Q27265587', '3-Thiophenesulfonamide, N-(4-chloro-3-methyl-5-isoxazolyl)-2-((6-methyl-1,3-benzodioxol-5-yl)acetyl)-, sodium salt', '4-Chloro-3-methyl-5-(2-(2-(6-methyl-1,3-benzodioxol-5-yl)acetyl)-3-thienylsulfonamido)isoxazole sodium salt', 'N-(4-CHLORO-3-METHYL-1,2-OXAZOL-5-YL)-2-(2-(6-METHYL-2H-1,3-BENZODIOXOL-5-YL)ACETYL)THIOPHENE-3-SULFONAMIDE SODIUM SALT', 'N-(4-Chloro-3-methylisoxazol-5-yl)-2-(2-(6-methylbenzo-[d][1,3]dioxol-5-yl)acetyl)thiophene-3-sulfonamide, sodium salt', 'sodium(4-chloro-3-methylisoxazol-5-yl)((2-(2-(6-methylbenzo[d][1,3]dioxol-5-yl)acetyl)thiophen-3-yl)sulfonyl)amide', 'Sitaxsentan', 'Sitaxsentan (sodium)', '210421-74-2']	454.006006	2.3289600000000004	both	mcedrug	pluskal_fda_drugs_5005_O16_id
LRJOMUJRLNCICJ-JZYPGELDSA-N	LRJOMUJRLNCICJ	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	prednisolone acetate	['prednisolone acetate', '52-21-1', 'Omnipred', 'Prednisolone 21-acetate', 'Econopred', 'Pricortin', 'Prediacortine', 'Prednidoren', 'Supercortyl', 'Cormalone', 'Cortipred', 'Deltilen', 'Durapred', 'Predicort', 'Prenema', 'Meticortelone acetate', 'Prednelan-N', 'Delcort-E', 'Pred Mild', 'Econopred Plus', 'Pred Forte', 'Flo-Pred', 'Predonine injection', 'ster', 'Nisolone', 'Pred-Forte', 'Prednisolone (21-acetate)', 'EINECS 200-134-1', 'NSC 10966', 'NSC-10966', 'BRN 3111798', 'DTXSID3023502', 'PREDNISOLONE-21-ACETATE', 'Predalone 50', 'UNII-8B2807733D', 'MLS000028512', 'MLS001148097', 'CHEBI:8380', 'DTXCID103502', '8B2807733D', 'Prednisolone acetate [USP:JAN]', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate', '4-08-00-03468 (Beilstein Handbook Reference)', 'NSC10966', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate', 'SMR000058326', 'PRED-G COMPONENT PREDNISOLONE ACETATE', 'METIMYD COMPONENT PREDNISOLONE ACETATE', 'CETAPRED COMPONENT PREDNISOLONE ACETATE', 'SULPHRIN COMPONENT PREDNISOLONE ACETATE', 'PREDAMIDE COMPONENT PREDNISOLONE ACETATE', 'BLEPHAMIDE COMPONENT PREDNISOLONE ACETATE', 'PREDNISOLONE ACETATE COMPONENT OF METIMYD', 'PREDNISOLONE ACETATE COMPONENT OF PRED-G', 'PREDSULFAIR COMPONENT PREDNISOLONE ACETATE', 'Inflanefran', 'PREDNISOLONE ACETATE COMPONENT OF CETAPRED', 'PREDNISOLONE ACETATE COMPONENT OF PREDAMIDE', 'PREDNISOLONE ACETATE COMPONENT OF SULPHRIN', 'PREDNISOLONE ACETATE COMPONENT OF BLEPHAMIDE', 'ISOPTO CETAPRED COMPONENT PREDNISOLONE ACETATE', 'PREDNISOLONE ACETATE COMPONENT OF PREDSULFAIR', 'NEO-DELTA-CORTEF COMPONENT PREDNISOLONE ACETATE', 'BLEPHAMIDE S.O.P. COMPONENT PREDNISOLONE ACETATE', 'PREDNISOLONE ACETATE COMPONENT OF ISOPTO CETAPRED', 'Prednisolone acetate (USP:JAN)', 'PREDNISOLONE ACETATE COMPONENT OF BLEPHAMIDE S.O.P.', 'PREDNISOLONE ACETATE COMPONENT OF NEO-DELTA-CORTEF', 'Ak-Tate', 'PrednisoloneAcetate', '21-Acetoxy-1,4-pregnadiene-11beta,17alpha-diol-3,20-dione', 'PREDNISOLONE ACETATE (MART.)', 'PREDNISOLONE ACETATE [MART.]', 'PREDNISOLONE ACETATE (USP-RS)', 'PREDNISOLONE ACETATE [USP-RS]', 'Cetapred Ointment', 'Pred-G Liquifilm', 'Vasocidin Ointment', 'CAS-52-21-1', 'Blephamide Liquifilm', 'PREDNISOLONE ACETATE (EP MONOGRAPH)', 'PREDNISOLONE ACETATE (USP IMPURITY)', 'PREDNISOLONE ACETATE [EP MONOGRAPH]', 'PREDNISOLONE ACETATE [USP IMPURITY]', 'PREDNISOLONE ACETATE (USP MONOGRAPH)', 'PREDNISOLONE ACETATE [USP MONOGRAPH]', 'PREDNISOLONE IMPURITY C (EP IMPURITY)', 'PREDNISOLONE IMPURITY C [EP IMPURITY]', 'HYDROCORTISONE ACETATE IMPURITY C (EP IMPURITY)', 'HYDROCORTISONE ACETATE IMPURITY C [EP IMPURITY]', 'Prednisolone acetate (Omnipred)', 'METHYLPREDNISOLONE ACETATE IMPURITY E (EP IMPURITY)', 'METHYLPREDNISOLONE ACETATE IMPURITY E [EP IMPURITY]', 'Deltacortilen', 'Hexacortone', 'Hydrocortancyl', 'Prednihexal', 'Predniocil', 'Balpred', 'Deltastab', 'Diopred', 'Predaject', 'Predalone', 'Predcor', 'Locaseptil-Neo', 'Ophtho-Tate', 'Prednefrin SF', 'Pred Fort', 'Key-Pred', 'Predni-H', 'Articulose-50', 'Inf-Oph', 'Predni-POS', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-', 'Econopred (TN)', 'Prednisoloni acetas', 'NCGC00094765-01', 'prednisolone-acetate', 'Pred forte (TN)', 'component of Metimyd', 'MFCD00037710', 'Sterane IM and IA', 'Blephamide S.O.P.', 'component of Composone', 'Pred Forte TM 1%', 'Prednisolone Acetate PF', 'Opera_ID_332', 'Pred-G S.O.P.', 'SCHEMBL7999', 'CHEMBL1152', 'component of Isopto Cetapred', 'PREDNISONE IMPURITY L', 'MLS002207146', 'MLS002548870', 'component of Neo-Delta-Cortef', 'HMS2234F18', 'HMS3259O07', 'PREDNISOLONE ACETATE [JAN]', 'Prednisolone 21-acetate, >=97%', 'PREDNISONE IMPURITY L [EP]', '2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'BCP18958', 'HY-B1214', 'PREDNISOLONE ACETATE [VANDF]', 'Tox21_111328', 'Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-, 21-acetate', 's2570', 'PREDNISOLONE ACETATE [WHO-DD]', 'PREDNISOLONE ACETATE [WHO-IP]', 'AKOS007930677', 'AKOS015960469', 'PREDNISOLONE 21-ACETATE [MI]', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11beta)-', 'Tox21_111328_1', 'AC-2176', 'CCG-268673', 'CS-4642', 'DB15566', 'NC00470', 'Prednisolone acetate (JP17/USP/INN)', 'NCGC00021925-03', 'NCGC00021925-05', 'PREDNISOLONE ACETATE [GREEN BOOK]', '2-((1S,10S,11S,15S,17S,2R,14R)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8 .7.0.0<2,7>.0<11,15>]heptadeca-3,6-dien-14-yl)-2-oxoethyl acetate', 'AS-11673', 'PREDNISOLONE ACETATE [ORANGE BOOK]', 'PREDNISOLONI ACETAS [WHO-IP LATIN]', 'Prednisolone acetate for peak identification', 'NS00000181', 'P1283', 'C08180', 'D00980', 'AB00443788-11', 'AB00443788_13', 'A828982', 'EN300-19628782', 'Q-201614', 'Q27108063', 'Prednisolone 21-acetate, VETRANAL(TM), analytical standard', 'Pregna-1,20-dione, 11.beta.,17,21-trihydroxy-, 21-acetate', 'Prednisolone acetate, British Pharmacopoeia (BP) Reference Standard', 'Prednisolone acetate, European Pharmacopoeia (EP) Reference Standard', '(11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate', '11.BETA.,17-DIHYDROXY-3,20-DIOXOPREGNA-1,4-DIEN-21-YL ACETATE', 'Prednisolone acetate, United States Pharmacopeia (USP) Reference Standard', 'Pregna-1,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-', 'Prednisolone acetate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Prednisolone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', '[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate', '2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', 'acetic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester', 'prednisolone acetate', 'Prednisolone acetate', '52-21-1']	402.204239	2.1284	both	mcedrug	pluskal_fda_drugs_5005_O16_id
NDCUAPJVLWFHHB-UHNVWZDZSA-N	NDCUAPJVLWFHHB	NC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O	NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	Avibactam	['Avibactam', '1192500-31-4', 'Avibactam free acid', 'NXL104', 'AVE-1330A free acid', 'Avibactam (free acid)', 'Nxl-104 free acid', '[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate', '396731-14-9', 'CHEMBL1689063', 'CHEBI:85984', '06MFO7817I', '(2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide', '1,6-Diazabicyclo(3.2.1)octane-2-carboxamide, 7-oxo-6-(sulfooxy)-, (1R,2S,5R)-rel-', '(1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate', 'Avibactam [INN]', 'Avibactam [USAN:INN]', 'UNII-06MFO7817I', 'Avibactamfreeacid', 'SULFURIC ACID, MONO((1R,2S,5R)-2-(AMINOCARBONYL)-7-OXO-1,6-DIAZABICYCLO(3.2.1)OCT-6-YL) ESTER', 'SULFURIC ACID, MONO[(1R,2S,5R)-2-(AMINOCARBONYL)-7-OXO-1,6-DIAZABICYCLO[3.2.1]OCT-6-YL] ESTER', 'UNII-7352665165', 'AVIBACTAM [MI]', 'AVIBACTAM [USAN]', 'AVIBACTAM [WHO-DD]', 'SCHEMBL1666807', 'AVIBACTAM, (+/-)-', 'GTPL10761', 'DTXSID901026066', 'AMY24028', 'AVI', 'ZAVICEFTA COMPONENT AVIBACTAM', 'BDBM50339145', 'AKOS030526076', 'AVIBACTAM COMPONENT OF ZAVICEFTA', 'CS-0593', 'DB09060', 'AC-35749', 'HY-14879', 'MS-23747', 'NS00070484', 'E80372', 'EN300-22179568', 'Q15410251', 'trans-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octan-2-carboxamide', '(1R,2S,5R)-7-OXO-6-SULFOOXY-1,6-DIAZABICYCLO(3.2.1)OCTANE-2-CARBOXAMIDE', '[(2S,5R)-2-CARBAMOYL-7-OXO-1,6-DIAZABICYCLO[3.2.1]OCTAN-6-YL]OXIDANESULFONIC ACID', '1416134-69-4', '794508-22-8', 'Avibactam (sodium)', '1192491-61-4', 'Avibactam', 'Avibactam (sodium)', '1192491-61-4']	265.036856	-1.5252999999999983	negative	mcedrug	pluskal_fda_drugs_5005_O16_id
PXGPLTODNUVGFL-YNNPMVKQSA-N	PXGPLTODNUVGFL	CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O	dinoprost	['dinoprost', 'prostaglandin F2alpha', 'Prostaglandin F2a', '551-11-1', 'PGF2alpha', 'amoglandin', 'Enzaprost', 'Protamodin', 'panacelan', 'l-PGF2-alpha', 'Enzaprost F', 'Prostaglandin F2 alpha', 'Prostaglandin F2-alpha', 'Dinoprosta', 'Dinoprostum', 'l-Prostaglandin F2-alpha', 'Prostin F2alpha', 'cyclosin', 'Prostin F2-alpha', 'PGF-2alpha', 'PGF2 alpha', 'PGF2-alpha', 'Prosmon', 'Prostarmon F', '9alpha,11alpha-PGF2', 'PGF2', 'PGF2a', 'U-14583', 'CCRIS 4253', 'Prostaglandin F2.alpha.', 'HSDB 3315', 'Dinoprostum [INN-Latin]', 'U 14583', 'Dinoprosta [INN-Spanish]', 'UNII-B7IN85G1HY', '(+)-Prostaglandin F2alpha', 'B7IN85G1HY', 'Prostin F 2 alpha', 'BRN 2225571', 'DTXSID9022946', 'CHEBI:15553', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid', 'CHEMBL815', 'U-14,583', '9a,11a-PGF2', 'DTXCID602946', '(+)-Prostaglandin F2a', '(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)cyclopentyl)hept-5-enoic acid', '7-(3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-5-heptenoic acid', 'Dinaprost', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, l-', '23518-25-4', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, (1R-(1alpha(Z),2beta(S*,E),3alpha,5alpha))-', 'NCGC00160385-01', 'Dinoprostum (INN-Latin)', 'Dinoprosta (INN-Spanish)', 'DINOPROST (MART.)', 'DINOPROST [MART.]', '(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid', '9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid', '(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate', 'PGF2.alpha.', 'Prostaglandin F(sub 2a)', '7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oic acid', '(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid', 'alpha, PGF2', 'F2alpha, Prostaglandin', '9alpha,11beta PGF2', 'Dinoprost [USAN:INN:BAN:JAN]', '(+-)-PGF2alpha', 'SR-01000721847', '(E,Z)-(1R,2R,3R,5S)-7-(3,5-Dihydroxy-2-((3S)-(3-hydroxy-1-octenyl))cyclopentyl)-5-heptenoic acid', 'F2 alpha, Prostaglandin', '(+-)-PGF2-alpha', 'dl-Prostaglandin F2-alpha', 'PGF2-alpha racemic mixt.', 'Prostaglandin F2alpha, dl-', '(5Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxyoct-1-en-1-yl)cyclopentyl)hept-5-enoic acid', '(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid', '9,11,15-Trihydroxyprosta-5,13-dien-1-oic acid', 'Prosmon (TN)', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9alpha,11alpha,13E,15S)-', 'Prostaglandin-F2alpha', '15-epi PGF2alpha', 'Prostaglandin F2-alpha, racemic mixt.', 'PGF2alpha-[d4]', '7-(3, 5-dihydroxy-2-(3-hydroxyl-1-octenyl) cyclopentyl)-5-heptenoic acid', 'BRN 4153898', 'DINOPROST [INN]', 'DINOPROST [JAN]', 'DINOPROST [HSDB]', 'DINOPROST [USAN]', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-3,13-dien-1-oic acid', 'DINOPROST [WHO-DD]', 'SCHEMBL24292', 'BSPBio_001494', 'BML1-F08', 'GTPL1884', 'Dinoprost (JP17/USAN/INN)', '15(R)-Prostaglandin F2 alpha', '9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid', 'EX-A4115A', 'G02AD01', 'HMS1361K16', 'HMS1791K16', 'HMS1989K16', 'HMS2089F11', 'HMS3402K16', 'HMS3648N11', '(E,Z)-(1R,2R,3R,5S)-7-[3,5-Dihydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]cyclopentyl]-5-heptenoic acid', 'AMY30098', 'Tox21_111777', 'BDBM50035622', 'LMFA03010002', 'MFCD00135231', 'PDSP2_000079', 'AKOS030526160', 'PROSTAGLANDIN F2.ALPHA. [MI]', 'CCG-208257', 'CS-4232', 'DB12789', '5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl)-, (+-)-', '5-HEPTENOIC ACID, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-1-OCTENYL)CYCLOPENTYL)-, dl-', 'IDI1_033964', 'Dinoprost; Prostaglandin F2a; PGF2alpha', 'NCGC00160385-02', 'NCGC00160385-04', 'NCGC00160385-05', 'NCGC00160385-06', '1ST11386', 'AS-56892', 'CAS-551-11-1', 'HY-12956', 'NS00124545', 'P1885', 'C00639', 'D00081', 'A830494', 'EN300-21689745', 'Q421375', 'SR-01000946457', 'SR-01000721847-2', 'SR-01000721847-4', 'SR-01000946457-1', '(5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-5,13-dienoate', '(5z,9alpha,11alpha,13e,15s)-9,11,15-trihydroxyprosta-5,13-dienoic acid', 'Prosta-10,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9.alpha.,11.alpha.,13E,15S)', '(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-cyclopentyl)-hept-5-enoic acid', '(z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-((s)-(e)-3-hydroxyoct-1-enyl)-cyclopentyl]hept-5-enoic acid', '(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(E)-(3S)-3-hydroxy-1-octenyl}-cyclopentyl]-5-heptenoic acid', '13535-33-6', 'Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9-alpha,11-alpha,13E,15S)-(+-)-', 'dinoprost', 'Dinoprost', '551-11-1']	354.240624	3.042900000000001	both	mcedrug	pluskal_fda_drugs_5005_O16_id
ISAVYTVYFVQUDY-UHFFFAOYSA-N	ISAVYTVYFVQUDY	CC(C)(C)CC(C)(C)c1ccc(O)cc1	CC(C)(C)CC(C)(C)c1ccc(O)cc1	4-tert-Octylphenol	"['4-tert-Octylphenol', '140-66-9', '4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL', '4-(2,4,4-trimethylpentan-2-yl)phenol', '4-t-Octylphenol', 'p-tert-Octylphenol', 'Phenol, 4-(1,1,3,3-tetramethylbutyl)-', 'p-Terc.oktylfenol', 'para-tert-Octylphenol', 'p-(1,1,3,3-Tetramethylbutyl)phenol', 'Phenol, p-(tert-octyl)-', 'p-Octylphenol (VAN)', 'P-T-Octylphenol', 'Phenol, p-(1,1,3,3-tetramethylbutyl)-', 'HSDB 5411', 'UNII-IOY9FVU3J3', 'IOY9FVU3J3', 'NSC 5427', 'EINECS 205-426-2', 'Tyloxapol', 'BRN 0513992', 'CCRIS 8947', 'DTXSID9022360', 'AI3-10011', ""p-(1',1',3',3'-Tetramethylbutyl)fenol"", 'NSC-5427', 'NSC-7248', 'tert-Octylphenol, flaked', 'p-(1,1,3,3-tetramethylbutyl)-phenol', '4-(TERT-OCTYL)PHENOL', 'OCTYLPHENOL, 4-TERT-', 'CHEMBL259327', 'DTXCID602360', 'CHEBI:34445', 'EC 205-426-2', '4-06-00-03484 (Beilstein Handbook Reference)', 'MFCD00002368', 'NCGC00164127-02', 'NCGC00164127-03', ""p-(1',1',3',3'-Tetramethylbutyl)phenol"", '4-(2,4,4-TRIMETHYL-2-PENTANYL)PHENOL', 'p-(1,3,3-Tetramethylbutyl)phenol', '4-(1,3,3-Tetramethylbutyl)phenol', 'p-terc.Oktylfenol [Czech]', ""p-(1',3',3'-Tetramethylbutyl)phenol"", 'CAS-140-66-9', 'p-(tert-octyl)phenol', '4-tertiary-octylphenol', 'WLN: QR DX1 & 1 & 1X1 & 1 & 1', 'Octylphenol pt', '4mga', '27L', 'p-tert.-octylphenol', '4-tert-octyl-phenol', '4-tert.-octylphenol', 'p-(Tert-octyl)-Phenol', 'para-tert.-octyl phenol', 'p-Terc.oktylfenol(Czech)', '4-tert-Octylphenol, 97%', 'SCHEMBL10141', 'BIDD:ER0044', 'NSC5427', 'NSC7248', 'HY-B1941', 'Tox21_112084', 'Tox21_400011', 'BDBM50423506', 'AKOS005516422', 'Tox21_112084_1', 'CCG-275197', '4-(1,1,3,3-tetramethylbutyl)-phenol', '4-tert-Octylphenol, analytical standard', 'NCGC00164127-01', 'NCGC00164127-04', 'NCGC00164127-05', 'NCGC00164127-06', 'NCGC00164127-07', 'NCGC00181157-01', '4-(1,1,3,3-tetramethyl-butyl)-phenol', 'VS-08533', 'Phenol, p- (1,1,3,3-tetramethylbutyl)-', 'CS-0013994', 'NS00008649', ""p-(1',1',3', 3'-Tetramethylbutyl)phenol"", 'Phenol, 4- (1,1,3,3-tetramethylbutyl)-', 'T0144', 'EN300-20811', 'E77202', 'SR-01000944308', 'J-523827', 'SR-01000944308-2', 'W-108198', '4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL [HSDB]', 'BRD-K64273664-001-01-6', 'Q15632771', '4-(1,1,3,3-Tetramethylbutyl)phenol (ACD/Name 4.0)', 'Z104483006', '4-tert-Octylphenol, certified reference material, TraceCERT(R)', 'InChI=1/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H', '25301-02-4', '4-tert-Octylphenol', 'Tyloxapol', '25301-02-4']"	206.167065	3.5888800000000023	missing	mcedrug	pluskal_fda_drugs_5005_O17_id
OTVAEFIXJLOWRX-NXEZZACHSA-N	OTVAEFIXJLOWRX	CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1	CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1	thiamphenicol	['thiamphenicol', '15318-45-3', 'Thiophenicol', 'Raceophenidol', '(+)-Thiamphenicol', 'Dextrosulphenidol', 'Thiocymetin', 'Thiocymetin (TN)', 'Thiamphenicol (Thiophenicol)', 'Armai (TN)', 'Urfamycine', 'Dexawin', 'Igralin', 'Racephenicol [USAN]', 'RACEPHENICOL', 'Armai', 'WIN-5063-2', 'Racefenicol [INN]', '2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide', 'FLQ7571NPM', '847-25-6', '2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide', 'MLS001332640', 'D-(+)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide', 'DTXSID5021338', 'CHEBI:32215', 'MFCD00467983', '2,2-dichloro-N-((1R,2R)-1,3-dihydroxy-1-(4-(methylsulfonyl)phenyl)propan-2-yl)acetamide', 'NSC-522822', 'Thiamphenicolum', 'SMR000857096', 'D-Thiocymetin', 'D-Thiophenicol', '283383NO13', '2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide', 'Acetamide, 2,2-dichloro-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-(methylsulfonyl)phenyl)ethyl)-', 'DTXCID801338', 'Tiamfenicolo [DCIT]', 'Racefenicolo', 'Racefenicolum', 'Tiamfenicol', 'Tiamfenicolo', 'Thiamphenicol dl-form', 'WIN 5063-2', 'Acetamide, 2,2-dichloro-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-(methylsulfonyl)phenyl)ethyl)-, (R-(R*,R*))-', 'Tiamfenicol [INN-Spanish]', 'Thiamphenicolum [INN-Latin]', '8065 C.B.', 'Racefenicolo [DCIT]', '(+/-)-Thiamphenicol', 'SR-05000001829', 'Thiophenicol;Dextrosulphenidol', 'EINECS 239-355-3', 'Thiamphenicol [USAN:INN:BAN:JAN]', 'UNII-FLQ7571NPM', 'NSC 522822', 'Racefenicolum [INN-Latin]', 'WIN-5063', 'CCRIS 8588', 'Thiamphenicol DL-', 'UNII-283383NO13', 'NCGC00016714-01', '2,2-DICHLORO-N-((1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-(METHYLSULFONYL)PHENYL)ETHYL)ACETAMIDE', 'Prestwick_885', 'CAS-15318-45-3', 'Spectrum_001428', 'Prestwick0_000025', 'Prestwick1_000025', 'Prestwick2_000025', 'Prestwick3_000025', 'Spectrum2_000856', 'Spectrum3_001562', 'Spectrum4_000733', 'Spectrum5_001617', 'THIAMPHENICOL [MI]', 'D-d-threo-2-Dichloroacetamido-1-(4-methylsulfonylphenyl)-1,3-propanediol', 'D-threo-(1R,2R)-1-(p-Methylsulfonylphenyl)-2-dichloroacetamido-1,3-propanediol', 'THIAMPHENICOL [INN]', 'THIAMPHENICOL [JAN]', 'THIAMPHENICOL [USAN]', 'SCHEMBL34635', 'BSPBio_000089', 'BSPBio_003064', 'KBioGR_001026', 'KBioSS_001908', 'cid_27200', 'MLS001332639', 'MLS002154177', 'DivK1c_000842', 'SPECTRUM1503136', 'THIAMPHENICOL [MART.]', 'SPBio_000871', 'SPBio_002010', 'THIAMPHENICOL [WHO-DD]', 'BPBio1_000099', 'CHEMBL1236282', 'Thiamphenicol (JAN/USAN/INN)', 'BDBM58925', 'GTPL12400', 'HMS502K04', 'KBio1_000842', 'KBio2_001908', 'KBio2_004476', 'KBio2_007044', 'KBio3_002564', 'NINDS_000842', 'OTVAEFIXJLOWRX-NXEZZACHSA-N', 'Thiamphenicol, analytical standard', 'HMS1568E11', 'HMS1922G19', 'HMS2092L18', 'HMS2095E11', 'HMS2232E21', 'HMS3712E11', 'Pharmakon1600-01503136', 'THIAMPHENICOL DL-FORM [MI]', 'BCP32746', 'HY-B0479', 'THIAMPHENICOL [EP MONOGRAPH]', 'Tox21_110577', 'Tox21_200816', 'CCG-40309', 'NSC758396', 's2583', 'AKOS015951269', 'dl-threo-2-Dichloroacetamido-1-(4-methylsulfonyl-phenyl)-1,3-propanediol', 'Tox21_110577_1', 'DB08621', 'NSC-758396', 'IDI1_000842', 'SMP2_000125', 'NCGC00178319-01', 'NCGC00178319-02', 'NCGC00178319-03', 'NCGC00178319-06', 'NCGC00178319-07', 'NCGC00258370-01', '(+-)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide', 'Acetamide, 2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)-, D-threo-(+)', 'Acetamide, 2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)-, threo-(+-)-', 'AS-12501', 'SBI-0051779.P002', 'NS00098623', 'SW197006-3', 'T2802', 'Thiamphenicol 1000 microg/mL in Acetonitrile', 'D01407', 'AB00052321_10', 'AB00052321_11', 'A809401', 'Q425015', 'SR-05000001829-1', 'SR-05000001829-3', 'BRD-K79711234-001-06-8', 'BRD-K79711234-001-11-8', 'Thiamphenicol, European Pharmacopoeia (EP) Reference Standard', 'Thiophenicol; Dextrosulphenidol; Descocin; Hyrazin; Masatirin; Urfamycine', '2,2-Dichloro-N-[(1R,2R)-1,3-dihydroxy-1-[4-(methylsulfonyl)phenyl]-2-propyl]acetamide', '2,2-dichloro-N-[(1R,2R)-2-hydroxy-2-(4-mesylphenyl)-1-methylol-ethyl]acetamide', '2,2-bis(chloranyl)-N-[(1R,2R)-1-(4-methylsulfonylphenyl)-1,3-bis(oxidanyl)propan-2-yl]ethanamide', 'Acetamide, 2,2-dichloro-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-(methylsulfonyl)phenyl)ethyl)-, rel-', 'ACETAMIDE, 2,2-DICHLORO-N-(.BETA.-HYDROXY-.ALPHA.-(HYDROXYMETHYL)-P-(METHYLSULFONYL)PHENETHYL)-, THREO-(+/-)-', 'Acetamide, 2,2-dichloro-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-(methylsulfonyl)phenyl)ethyl)-, (R*,R*)-(+-)-', 'ACETAMIDE, 2,2-DICHLORO-N-(2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-(METHYLSULFONYL)PHENYL)ETHYL)-, (R*,R*)-(+/-)-', 'Acetamide,2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]-', 'D-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-[hydroxymethyl]-4-[methylsulfonyl]phenethyl)acetamide', 'TH8', 'thiamphenicol', 'Thiamphenicol', '15318-45-3']	355.004799	0.2415799999999997	both	mcedrug	pluskal_fda_drugs_5005_O17_id
ITRJWOMZKQRYTA-RFZYENFJSA-N	ITRJWOMZKQRYTA	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	CORTISONE ACETATE	['CORTISONE ACETATE', 'Cortisone 21-acetate', '50-04-4', 'Cortone acetate', 'Incortin', 'Biocort acetate', 'Cortadren', 'Scheroson', 'Artriona', 'Cortisyl', 'Irisone acetate', 'Cortelan', 'Cortistab', 'Ricortex', 'Adreson', 'Corlin', 'Cortogen acetate', 'Compound E acetate', 'NSC 49420', 'Cortisone monoacetate', 'Pregn-4-ene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-', 'Cortisone, 21-acetate', 'Cortisone aceticum', 'Cortisone (acetate)', 'CCRIS 3661', 'Cortilen', '11-Dehydro-17-hydroxycorticosterone-21-acetate', '11-Dehydro-17-hydroxycorticosterone acetate', 'EINECS 200-006-5', 'UNII-883WKN7W8X', 'NSC-49420', '17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-acetate', '883WKN7W8X', 'DTXSID0022858', 'Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate', '21-(Acetyloxy)-17-hydroxypregn-4-ene-3,11,20-trione', 'Cortisone acetate [USP:JAN]', 'MLS000069478', 'CHEBI:3897', 'DTXCID502858', '17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate', 'NSC49420', 'MFCD00003609', 'NCGC00021191-07', 'Cortisone acetate (USP:JAN)', '21-Acetoxy-4-pregnen-17alpha-ol-3,11,20-trione', '17,21-Dihydroxypregn-4-ene-3,11,20-trione-21-acetate', '17alpha,21-dihydroxypregn-4-ene-3,11,20-trione acetate', 'CORTISONE ACETATE (MART.)', 'CORTISONE ACETATE [MART.]', '17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione 21-acetate', 'CORTISONE ACETATE (USP-RS)', 'CORTISONE ACETATE [USP-RS]', 'CAS-50-04-4', 'CORTISONE ACETATE (EP MONOGRAPH)', 'CORTISONE ACETATE [EP MONOGRAPH]', 'CORTISONE ACETATE (USP MONOGRAPH)', 'CORTISONE ACETATE [USP MONOGRAPH]', 'SMR000059124', 'Cortisone acetate (Cortone)', 'cortisoneacetate', 'cortisone-acetate', 'Acetate cortisone', 'Cortisyl artriona', '2-((8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate', 'component of Neosone', 'Neosone (Salt/Mix)', 'Cortisone-21-acetate', '21-Acetoxy-17,alpha-hydroxy-3,11,20-triketopregnene-4', '21-Acetoxy-17,alpha-hydroxypregn-4-ene-3,11,20-trione', 'Cortone acetate (TN)', '4-Pregnene-17,alpha,21-diol-3,11,20-trione 21-acetate', 'SCHEMBL4501', 'CHEMBL1650', 'Lopac0_000271', 'MLS002207136', 'MLS002548859', 'CORTISONE ACETATE [JAN]', 'Cortisone acetate (JP17/USP)', 'Cortisone 21-acetate, >=99%', 'CORTISONE ACETATE [VANDF]', 'CORTISONE ACETICUM [HPUS]', 'HMS2235D24', 'HMS3259N19', 'HMS3260H04', 'CORTISONE ACETATE [WHO-DD]', 'BCP08487', 'CORTISONE 21-ACETATE [MI]', 'Tox21_113482', 'Tox21_500271', 'BDBM50455157', 'HY-17461A', 'LMST02030120', 'AKOS005267225', 'Tox21_113482_1', 'AC-6827', 'CCG-204366', 'CORTISONE ACETATE [ORANGE BOOK]', 'CS-1742', 'DB01380', 'LP00271', 'NC00677', 'SDCCGSBI-0050259.P002', 'NCGC00021191-03', 'NCGC00021191-06', 'NCGC00021191-08', 'NCGC00021191-09', 'NCGC00021191-16', 'NCGC00260956-01', '[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate', '2-((1S,10S,11S,15S,2R,14R)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0 .0<2,7>.0<11,15>]heptadec-6-en-14-yl)-2-oxoethyl acetate', 'AS-13692', 'EU-0100271', 'NS00006620', 'S2559', 'C08173', 'C90609', 'D00973', 'AB00384283-08', 'AB00384283_09', 'EN300-1709694', 'W-105993', 'BRD-K86161929-001-13-3', 'HYDROCORTISONE ACETATE IMPURITY D [EP IMPURITY]', 'Pregn-4-ene-3,20-trione, 21-(acetyloxy)-17-hydroxy-', 'Z2238899644', '17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate #', '21-Acetoxy-17.alpha.-hydroxy-3,11,20-triketopregnene-4', '21-Acetoxy-17.alpha.-hydroxypregn-4-ene-3,11,20-trione', '4-Pregnen-17.alpha.,21-diol-3,11,20-trione 21-acetate', '4-Pregnene-17alpha,21-diol-3,11,20-trione 21-acetate', 'Pregn-4-ene-3,20-trione, 17,21-dihydroxy-, 21-acetate', '4-Pregnene-17.alpha.,21-diol-3,11,20-trione 21-acetate', 'Cortisone acetate, European Pharmacopoeia (EP) Reference Standard', 'Cortisone acetate, United States Pharmacopeia (USP) Reference Standard', 'Cortisone Acetate, Pharmaceutical Secondary Standard; Certified Reference Material', '2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate', '6alpha,9Difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate 17-Butyrate', 'CORTISONE ACETATE', 'Cortisone acetate', '50-04-4']	402.204239	2.560600000000001	negative	mcedrug	pluskal_fda_drugs_5005_O17_id
MLYYVTUWGNIJIB-BXKDBHETSA-N	MLYYVTUWGNIJIB	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	cefazolin	['cefazolin', '25953-19-9', 'Cephazolin', 'Cefazoline', 'Cephamezine', 'Cephazoline', 'Cefamezin', 'Cephazolidin', 'Cefazolin acid', 'Cefazolina', 'Cefazolinum', 'Elzogram', 'CEZ', 'Cefazoline [INN-French]', 'Cefazolinum [INN-Latin]', 'Cefazolina [INN-Spanish]', 'Kefzol', 'HSDB 3213', 'CHEBI:474053', 'UNII-IHS69L0Y4T', 'EINECS 247-362-8', 'IHS69L0Y4T', 'BRN 4169371', '(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXSID2022753', 'J01DB04', 'Cefazolin [USP:INN:BAN]', 'DTXCID302753', 'EC 247-362-8', 'Cefazina', 'Firmacef', 'Liviclina', 'Atirin', 'Acef', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00159465-02', 'Cefazoline (INN-French)', 'Cefazolinum (INN-Latin)', 'Cefazolina (INN-Spanish)', 'CEFAZOLIN (MART.)', 'CEFAZOLIN [MART.]', 'CEFAZOLIN (USP-RS)', 'CEFAZOLIN [USP-RS]', 'SK&F-41558', 'Cefazolin (USP:INN:BAN)', '(6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CEFAZOLIN (USP MONOGRAPH)', 'CEFAZOLIN [USP MONOGRAPH]', 'Cephamezine;Cephazoline', 'Cefazolin (USP)', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-((5-methyl-1,3,4-thiadiazol-2-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR000387025', 'CAS-25953-19-9', 'NSC291561', 'Cefazolin acid,(S)', '(6R,7R)-3-(((5-Methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R-trans)-3-(((5-Methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)-amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '7-(1-(1H-)-Tetrazolylacetamido)-3-(2-(5-methyl-1,3,4-thiadiazolyl)thiomethyl)delta3-cephem-4-carboxylic acid', 'Spectrum_000106', 'CEFAZOLIN [INN]', 'CEFAZOLIN [MI]', 'CEFAZOLIN [HSDB]', 'Prestwick0_000736', 'Prestwick1_000736', 'Prestwick2_000736', 'Prestwick3_000736', 'Spectrum2_001140', 'Spectrum3_000330', 'Spectrum4_000267', 'Spectrum5_000665', 'CEFAZOLIN [VANDF]', 'Cefazolinfor culture media', 'Epitope ID:116197', 'CEFAZOLIN [WHO-DD]', 'SCHEMBL2841', 'CHEMBL1435', 'Lopac0_000274', 'BSPBio_000692', 'BSPBio_001939', 'KBioGR_000734', 'KBioSS_000546', 'MLS001032060', 'MLS001049010', 'DivK1c_000014', 'SPBio_001039', 'SPBio_002631', 'BPBio1_000762', 'GTPL10935', 'KBio1_000014', 'KBio2_000546', 'KBio2_003114', 'KBio2_005682', 'KBio3_001159', 'MLYYVTUWGNIJIB-BXKDBHETSA-N', 'NINDS_000014', 'HMS2268D15', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-, (6R,7R)-', 'HY-B1892', 'Tox21_111691', 'BDBM50370587', 's5936', 'AKOS015962265', 'Tox21_111691_1', 'DB01327', 'SDCCGSBI-0050262.P005', 'IDI1_000014', 'NCGC00022653-09', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)amino)-, (6R-trans)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-', 'AC-16010', 'BS-52943', 'Cefazolin 1000 microg/mL in Acetonitrile', 'SBI-0050262.P004', 'CS-0013954', '7-(1-(1H-)-TETRAZOLYLACETAMIDO)-3-', 'C06880', 'D02299', 'F87674', 'EN300-6731073', 'A818105', 'Q415739', 'W-107209', '(6R, 7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2- yl)thio]methyl]-8-oxo-7-[[1H-tetrazol-1- yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2- ene-2-carboxylic acid', '(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefazolin acid', '(6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-(((5-METHYL-1,3,4-THIADIAZOL-2-YL)THIO)METHYL)-8-OXO-7-(((1H-TETRAZOL-1-YL)ACETYL)AMINO)-(6R-TRANS)', 'Cefazolin; (6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; (6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefazolin (sodium)', '27164-46-1', 'cefazolin', 'Cefazolin (sodium)', '27164-46-1']	454.030014	-0.7987999999999997	positive	mcedrug	pluskal_fda_drugs_5005_O17_id
OGAKLTJNUQRZJU-UHFFFAOYSA-N	OGAKLTJNUQRZJU	OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1	OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1	DIPHENIDOL	['DIPHENIDOL', 'Difenidol', 'Vontrol', '972-02-1', 'Avomol', 'Nometic', 'Difenidolo [DCIT]', 'diphenadol', 'Difenidolo', 'Difenidolum', 'Difenidolum [INN-Latin]', 'alpha,alpha-Diphenyl-1-piperidinebutanol', 'Diphenyl(3-(1-piperidyl)propyl)carbinol', '1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol', 'SKF 478', 'Diphenidol [USAN]', '1,1-diphenyl-4-piperidin-1-ylbutan-1-ol', 'SK&F 478', 'SK&F-478', 'Difenidol [INN]', 'SK-478', 'CHEBI:4638', '1-Piperidinebutanol, .alpha.,.alpha.-diphenyl-', 'NQO8R319LY', 'DTXSID3022950', 'Difenidol HCl', '1-Piperidinebutanol, a,a-diphenyl-', 'NCGC00016624-03', 'DTXCID502950', 'Deiphenidol Hydrochloride', '19-11-4', 'CAS-972-02-1', 'HSDB 3316', 'Diphenidol (USAN/INN)', 'EINECS 213-540-9', 'UNII-NQO8R319LY', 'BRN 0265884', 'Benzhydrol, alpha-(3-piperidinopropyl)-', '1-Piperidinebutanol, alpha,alpha-diphenyl-', 'DIPHENIDOL [MI]', 'Prestwick0_000252', 'Prestwick1_000252', 'Prestwick2_000252', 'Prestwick3_000252', 'DIPHENIDOL [HSDB]', 'DIPHENIDOL [VANDF]', 'CHEMBL936', 'DIFENIDOL [WHO-DD]', 'SCHEMBL34469', 'BSPBio_000064', 'SPBio_002283', 'BPBio1_000072', 'GTPL7163', 'OGAKLTJNUQRZJU-UHFFFAOYSA-', 'SK&F-478A', 'OGAKLTJNUQRZJU-UHFFFAOYSA-N', '1H-INDENE-5-CARBOXYLIC ACID,2,3-DIHYDRO-3-OXO-,ETH', 'HMS3429M14', 'HY-A0270', 'Tox21_113073', 'BDBM50225701', 'AKOS001675735', 'Tox21_113073_1', 'AC-4261', 'DB01231', 'K-478-A', 'NCGC00016624-01', 'NCGC00016624-02', 'NCGC00016624-05', 'CAS-3254-89-5', 'Benzhydrol, .alpha.-(3-piperidinopropyl)-', 'CS-0017619', 'FT-0653192', 'NS00040512', '.alpha.,.alpha.-Diphenyl-1-piperidinebutanol', '1,1-Diphenyl-4-(1-piperidinyl)-1-butanol #', 'C06961', 'D03858', 'EN300-22536348', 'Q5279734', 'BRD-K01663662-003-03-8', 'InChI=1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2', 'Diphenidol (hydrochloride)', '3254-89-5', 'DIPHENIDOL', 'Diphenidol (hydrochloride)', '3254-89-5']	309.209264	4.079180000000004	positive	mcedrug	pluskal_fda_drugs_5005_O17_id
FIAFUQMPZJWCLV-UHFFFAOYSA-N	FIAFUQMPZJWCLV	Cc1c(NC(=O)c2cc(NC(=O)Nc3cccc(C(=O)Nc4c(C)ccc(C(=O)Nc5c6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c(S(=O)(=O)O)cc5)c4)c3)ccc2)cc(C(=O)Nc2c3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)cc2)cc1	Cc1c(NC(=O)c2cc(NC(=O)Nc3cccc(C(=O)Nc4c(C)ccc(C(=O)Nc5c6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c(S(=O)(=O)O)cc5)c4)c3)ccc2)cc(C(=O)Nc2c3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)cc2)cc1	suramin	"['suramin', 'Naganol', 'Suramine', 'Fourneau', 'Farma', '145-63-1', 'Germanin', 'Belganyl', 'Naphuride', 'Sodium suramin', 'Naganin', 'Farma 939', 'Antrypol', 'Moranyl', 'Metaret', 'Naganine', 'Suramine sodium', 'Bayer 205', 'NSC-34936', 'FARMA-939', ""m,m'-Ureylen-bis-(8-(m-(benzamido)-p-toluamido)naphthalin-1,3,5-trisulfonsaeure)"", 'CHEMBL265502', 'Harnstoff, symmetischer der 3-aminobenzoyl-3-amino-4-methylbenzoyl-1-naphthylamin-4,6,8-trisulfonsaeure', 'SVR', 'DTXSID1046344', 'CHEBI:45906', 'NSC 34936', '6032D45BEM', 'NSC34936', ""Carbanilide, 3,3'-bis((5-((4,6,8-trisulfo-1-naphthyl)carbamoyl)-o-tolyl)carbamoyl)-"", 'Naphuride sodium', ""1,3,5-Naphthalenetrisulfonic acid, 8,8'-(carbonylbis(imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino))bis-"", ""8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bisnaphthalene-1,3,5-trisulphonic acid"", 'NCGC00163318-01', 'Naganil', ""1,3,5-naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-"", ""8,8'-(Carbonylbis(imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino))bisnaphthalene-1,3,5-trisulphonic acid"", 'DTXCID9026344', 'BAY 205', 'Naganol 6 Na', ""8,8'-[Ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-1,3,5-naphthalenetrisulfonic acid"", '8-[(4-methyl-3-{[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzene]amido}benzene)amido]naphthalene-1,3,5-trisulfonic acid', 'CAS-145-63-1', 'SK 24728', 'EINECS 205-658-4', '309 F', 'BRN 3230873', 'SGCTO-001', 'UNII-6032D45BEM', ""8,8'-(CARBONYLBIS(IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO))BIS-1,3,5-NAPHTHALENETRISULFONIC ACID"", ""8,8'-(UREYLENEBIS(M-PHENYLENECARBONYLIMINO(4-METHYL-M-PHENYLENE)CARBONYLIMINO))DI-1,3,5-NAPHTHALENETRISULFONIC ACID"", ""8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID"", ""8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID"", 'Spectrum_001877', 'SpecPlus_000662', 'Spectrum3_000724', 'Spectrum4_001247', 'SURAMIN [WHO-DD]', 'SCHEMBL3161', 'Lopac0_001182', 'US8835659, Suramin', 'BSPBio_002248', 'KBioGR_001774', 'KBioSS_002402', '3-14-00-02267 (Beilstein Handbook Reference)', '8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid', 'DivK1c_006758', 'GTPL1728', 'KBio1_001702', 'KBio2_002397', 'KBio2_004965', 'KBio2_007533', 'KBio3_001468', 'HY-B0879', 'Tox21_112045', 'BDBM50336799', 'CCG-36173', 'MMV637953', 'Tox21_112045_1', 'CS-4444', 'DB04786', 'sym-bis(m-aminobenzoyl-m-amino-p-methylbenzoyl-1-napthylamino-4,6,8-trisulfonate) carbamide', 'NCGC00025177-08', 'NCGC00163318-02', 'NCGC00163318-03', ""1,3,5-Naphthylenetrisulfonic acid, 8,8'-(ureylenebis(m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino))di-"", ""8,8'-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonyl-imino]]bis-1,3,5-naphthalenetrisulfonic acid"", ""8,8'-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonyl-imino]]bis-1,3,5-napthalenetrisulfonic acid"", '8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid', 'NS00024749', 'C07974', 'L000585', 'Q425946', 'BRD-K70327167-348-01-9', 'BRD-K70327167-348-09-2', 'SR-01000075238-10', ""1-(3-Benzamido-4-methylbenzamido)naphthalene-4,8-trisulfonic acid sym-3''-urea sodium salt"", ""1,3,5-Naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis- (9CI)"", ""1,3,5-Naphthalenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di- (8CI)"", ""1,5-Naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-, hexasodium salt"", ""1,5-Naphthalenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-, hexasodium salt"", ""1,5-Naphthylenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-, hexasodium salt"", ""8,8''-(Carbonylbis(imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino))bisnaphthalene-1,3,5-trisulphonic acid"", ""8,8''-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonyl-imino]]bis-1,3,5-naphthalenetrisulfonic acid(suramin)"", ""8,8''-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID"", ""8,8'-((3,3'-((3,3'-(Carbonylbis(azanediyl))bis(benzoyl))bis(azanediyl))bis(4-methylbenzoyl))bis(azanediyl))bis(naphthalene-1,3,5-trisulfonic acid)"", ""8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON"", ""8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-1,3,5-naphthalenetrisulphonic acid"", '8,8-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bisnaphthalene-1,3,5-trisulphonic acid', '8-[(4-methyl-3-{[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzoyl]amino}benzoyl)amino]naphthalene-1,3,5-trisulfonic acid', 'WLN: L66J BSWQ DSWQ GSWQ JMVR D1 CMVR CMVMR CVMR B1 EVM-JL66J BSWQ DSWQ GSWQ &-NA-6', 'Suramin (sodium salt)', 'hexasodium;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate', 'HY-B0879A', 'CS-4445', '129-46-4', 'suramin', 'Suramin (sodium salt)', '129-46-4']"	1296.046908	2.6264200000000057	missing	mcedrug	pluskal_fda_drugs_5005_O17_id
TZIZWYVVGLXXFV-FLRHRWPCSA-N	TZIZWYVVGLXXFV	CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	TRIAMCINOLONE HEXACETONIDE	['TRIAMCINOLONE HEXACETONIDE', '5611-51-8', 'Aristospan', 'Lederspan', 'TATBA', 'CL 34433', 'Tiamcinoloni hexacetonidum', 'Hexacetonido de triancinolona', 'UNII-I7GT1U99Y9', 'I7GT1U99Y9', 'DTXSID0048634', 'Tiamcinoloni hexacetonidum [INN]', 'EINECS 227-031-4', 'BRN 1413888', 'Hexatrione', 'CHEBI:9670', 'DTXCID7028560', '5-19-06-00569 (Beilstein Handbook Reference)', '9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone 21-(3,3-dimethylbutyrate)', 'Triamcinoloni hexacetonidum [INN-Latin]', 'Hexacetonide de triamcinolone [INN-French]', 'Hexacetonido de triancinolona [INN-Spanish]', 'Triamcinolone hexacetonide [USAN:USP:INN:BAN]', '[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3,3-dimethylbutanoate', 'Pregna-1,4-diene-3,20-dione, 21-(3,3-dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (11beta,16alpha)-', 'Pregna-1,4-diene-3,20-dione,21-(3,3-dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11b,16a)-', 'Aristospan (TN)', 'Triamcinoloni hexacetonidum (INN-Latin)', '(11beta,16alpha)-21-(3,3-Dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))pregna-1,4-diene-3,20-dione', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,16-alpha,17,21-tetrahydroxy-, cyclic 16,17-acetal with acetone, 21-(3,3-dimethylbutyrate)', 'TRIAMCINOLONE HEXACETONIDE (MART.)', 'TRIAMCINOLONE HEXACETONIDE [MART.]', 'TRIAMCINOLONE HEXACETONIDE (USP-RS)', 'TRIAMCINOLONE HEXACETONIDE [USP-RS]', 'Hexacetonide de triamcinolone (INN-French)', 'Hexacetonido de triancinolona (INN-Spanish)', 'Triamcinolone hexacetonide (USAN:USP:INN:BAN)', 'TRIAMCINOLONE HEXACETONIDE (EP MONOGRAPH)', 'TRIAMCINOLONE HEXACETONIDE (USP IMPURITY)', 'TRIAMCINOLONE HEXACETONIDE [EP MONOGRAPH]', 'TRIAMCINOLONE HEXACETONIDE [USP IMPURITY]', 'Triamcinolone esacetonide', 'TRIAMCINOLONE HEXACETONIDE (USP MONOGRAPH)', 'TRIAMCINOLONE HEXACETONIDE [USP MONOGRAPH]', 'Triamcinoloni hexacetonidum', 'Hexacetonide de triamcinolone', 'Hexatrione2%', 'Triamcinolone esacetonide [DCIT]', 'NCGC00182544-01', 'CL-34433', 'triamcinolone-hexacetonide', 'triamcinolone hexace-tonide', 'SCHEMBL7543', 'TRIAMCINOLONEHEXACETONIDE', 'CHEMBL1200878', 'PREGNA-1,4-DIENE-3,20-DIONE, 21-(3,3-DIMETHYL-1-OXOBUTOXY)-9-FLUORO-11-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (11.BETA.,16.ALPHA.)-', 'Tox21_112979', 'HY-U00103', 'Triamcinolone hexacetonide (USP/INN)', 'AKOS040742777', 'CS-7139', 'TRIAMCINOLONE HEXACETONIDE [MI]', 'TRIAMCINOLONE HEXACETONIDE [INN]', 'TRIAMCINOLONE HEXACETONIDE [USAN]', '(11 beta, 16 alpha)-21-(3,3-dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy)) pregna-1,4-diene-3,20-dione', '9-fluoro-11 beta,16 alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone, 21-(3,3-dimethylbutyrate)', 'MS-29848', 'TRIAMCINOLONE HEXACETONIDE [VANDF]', 'CAS-5611-51-8', 'TRIAMCINOLONE HEXACETONIDE [WHO-DD]', 'NS00004498', 'C08185', 'D00985', 'TRIAMCINOLONE HEXACETONIDE [ORANGE BOOK]', 'Q1593246', 'Pregna-1,4-diene-3,20-dione,21-(3,3-dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)-', 'TRIAMCINOLONE HEXACETONIDE', 'Triamcinolone hexacetonide', '5611-51-8']	532.283632	4.405900000000004	both	mcedrug	pluskal_fda_drugs_5005_O17_id
HXHWSAZORRCQMX-UHFFFAOYSA-N	HXHWSAZORRCQMX	CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2	CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2	albendazole	['albendazole', '54965-21-8', 'Albenza', 'Eskazole', 'Zentel', 'Valbazen', 'Albendazol', 'Proftril', 'Albendazolum', 'Andazol', 'SK&F 62979', 'Methyl 5-(propylthio)-2-benzimidazolecarbamate', 'SKF 62979', 'SK&F-62979', '5-(Propylthio)-2-carbomethoxyaminobenzimidazole', 'SKF-62979', 'Albendazol [INN-Spanish]', 'Albendazolum [INN-Latin]', 'methyl N-[6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'NSC 220008', 'HSDB 7444', 'methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate', '(5-(Propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester', 'EINECS 259-414-7', 'O-Methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate', 'MFCD00083232', 'Albendazole-D3', 'NSC-220008', 'Albendazole(Albenza)', 'DTXSID0022563', 'UNII-F4216019LN', 'CHEBI:16664', 'Carbamic acid, [5-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester', 'CARBAMIC ACID, (5-(PROPYLTHIO)-1H-BENZIMIDAZOL-2-YL)-, METHYL ESTER', '((Propylthio)-5 1H-benzimidazolyl-2) carbamate de methyle', 'Bilutac', 'F4216019LN', 'CHEMBL1483', 'DTXCID202563', 'Zental', 'methyl N-[5-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate', 'NSC220008', 'Albendazole [USAN:USP:INN:BAN:JAN]', 'methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate', 'NCGC00016876-01', 'CAS-54965-21-8', 'Albendazol (INN-Spanish)', 'Albendazolum (INN-Latin)', 'ALBENDAZOLE (MART.)', 'ALBENDAZOLE [MART.]', 'ALBENDAZOLE (USP-RS)', 'ALBENDAZOLE [USP-RS]', 'methyl [5-(propylthio)-1H-benzimidazol-2-yl]carbamate', 'methyl 5-(propylthio)-1H-benzo[d]imidazol-2-ylcarbamate', 'Methyl [5-(Propylthio)benzimidazol-2-yl]carbamate', 'Methyl (6-(propylthio)-1H-benzo[d]imidazol-2-yl)carbamate', 'ALBENDAZOLE (EP MONOGRAPH)', 'ALBENDAZOLE [EP MONOGRAPH]', 'ALBENDAZOLE (USP MONOGRAPH)', 'ALBENDAZOLE [USP MONOGRAPH]', 'methyl (NZ)-N-(5-propylsulfanyl-1,3-dihydrobenzimidazol-2-ylidene)carbamate', 'Albendazole (USAN:USP:INN:BAN:JAN)', 'Albenza (TN)', 'Albendazole (JAN/USP/INN)', 'methyl [6-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate', 'Zenteltrade mark', '[5-(Propylthio)benzimidazol-2-yl]carbamic Acid Methyl Ester', 'Albenzatrade mark', 'Andazoltrade mark', 'Eskazoletrade mark', 'Albendazole,(S)', '((Propylthio)-5 1H-benzimidazolyl-2) carbamate de methyle [French]', 'Prestwick_675', 'Albendazole200 mg', 'Albendazole (Albenza)', 'Spectrum_001532', 'CPD000036735', 'Albendazole 100 microg/mL in Acetonitrile', 'ALBENDAZOLE [MI]', '(5-Propylsulfanyl-1H-benzoimidazol-2-yl)-carbamic acid methyl ester', 'Prestwick0_000247', 'Prestwick1_000247', 'Prestwick2_000247', 'Prestwick3_000247', 'Spectrum4_000201', 'Spectrum5_001567', 'ALBENDAZOLE [INN]', 'ALBENDAZOLE [JAN]', 'ChemDivAM_000003', 'ChemDiv1_000190', 'ALBENDAZOLE [HSDB]', 'ALBENDAZOLE [USAN]', 'ALBENDAZOLE [VANDF]', 'Oprea1_429292', 'Oprea1_585016', 'Oprea1_640007', 'SCHEMBL44682', 'ALBENDAZOLE [WHO-DD]', 'ALBENDAZOLE [WHO-IP]', 'BSPBio_000034', 'BSPBio_002548', 'KBioGR_000801', 'KBioSS_002012', 'MLS000069722', 'ALBENDAZOLUM [WHO-IP]', 'BIDD:GT0615', 'DivK1c_000704', 'SPECTRUM1503903', 'methoxy-N-(5-propylthiobenzimidazol-2-yl)carboxamide', 'SPBio_002253', 'BPBio1_000038', 'ALBENDAZOLE [GREEN BOOK]', 'HMS502D06', 'HMS587I14', 'HXHWSAZORRCQMX-UHFFFAOYSA-', 'KBio1_000704', 'KBio2_002012', 'KBio2_004580', 'KBio2_007148', 'ALBENDAZOLE [ORANGE BOOK]', 'P02CA03', 'NINDS_000704', 'HMS1568B16', 'HMS1922K04', 'HMS2090G19', 'HMS2093K13', 'HMS2095B16', 'HMS2231O03', 'HMS3259B05', 'HMS3369C03', 'HMS3651C15', 'HMS3712B16', 'Pharmakon1600-01503903', '[5-(Propythio)-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'BCP12108', 'HY-B0223', 'Tox21_110659', 'Tox21_302300', 'AC-015', 'BDBM50241293', 'CCG-39620', 'MFCD01220143', 'N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester', 'NSC758644', 's1640', 'AKOS000540882', 'AKOS005431684', 'AKOS005699352', 'Tox21_110659_1', 'CCG-220247', 'DB00518', 'KS-5159', 'NC00615', 'NSC-758644', 'IDI1_000704', 'NCGC00016876-02', 'NCGC00016876-03', 'NCGC00016876-04', 'NCGC00016876-05', 'NCGC00016876-06', 'NCGC00016876-07', 'NCGC00016876-08', 'NCGC00016876-09', 'NCGC00016876-10', 'NCGC00016876-12', 'NCGC00022896-03', 'NCGC00022896-04', 'NCGC00022896-05', 'NCGC00022896-06', 'NCGC00022896-07', 'NCGC00022896-08', 'NCGC00255250-01', 'Albendazole 50 microg/mL in Acetonitrile', 'Albendazole, analytical standard, >=98%', 'SMR000036735', 'SY052519', 'SBI-0051849.P002', 'AB00052377', 'NS00009208', 'SW196830-3', '5-(propylthio)-2-carbomethoxyaminobenzimazole', 'EN300-49850', 'methyl 5-propylthio-2-benzimidazole carbamate', 'VU0239747-6', 'BIM-0051849.0001', 'C01779', 'D00134', 'H10782', 'AB00052377-13', 'AB00052377-14', 'AB00052377_15', 'AB00052377_16', 'A830429', 'Albendazole, Antibiotic for Culture Media Use Only', 'Q411629', 'SR-01000000171', 'SR-05000001875', 'Q-200603', 'Q-200604', 'SR-01000000171-2', 'SR-05000001875-1', 'BRD-K79131256-001-04-7', 'BRD-K79131256-001-08-8', 'METHYL 5-(PROPYLTHIO)BENZIMIDAZOL-2-YLCARBAMATE', 'methyl 6-(propylthio)-1H-benzo[d]imidazol-2-ylcarbamate', 'Z594284186', '2-[(Methoxycarbonyl)amino]-5-propylthio-1H-benzimidazole', 'Albendazole, European Pharmacopoeia (EP) Reference Standard', 'methyl (5-(propylthio)-1H-benzo[d]imidazol-2-yl)carbamate', 'Methyl 5-(propylsulfanyl)-1H-benzimidazol-2-ylcarbamate #', 'methyl N-(5-propylsulfanyl-1H-benzimidazol-2-yl)carbamate', 'Albendazole, United States Pharmacopeia (USP) Reference Standard', 'METHYL N-(5-(PROPYLTHIO)-1H-BENZIMIDAZOL-2-YL)CARBAMATE', 'Albendazole, Pharmaceutical Secondary Standard; Certified Reference Material', 'Carbamic acid, N-[5-(propylthio)-1H-benzimidazol-2-yl]-,?methyl ester', 'InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)', 'albendazole', 'Albendazole', '54965-21-8']	265.088498	2.32626	positive	mcedrug	pluskal_fda_drugs_5005_O17_id
OVCDSSHSILBFBN-UHFFFAOYSA-N	OVCDSSHSILBFBN	CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1	amodiaquine	['amodiaquine', '86-42-0', 'Amodiaquin', 'Flavoquine', 'Camoquin', 'Camoquine', 'Camochin', 'Camoquinal', 'Miaquin', 'Amodiaquinum', 'Amodiaquine, ring-closed', 'Cam-AQ1', 'Amodiachinum', 'Amodiaquina', 'Sunoquine', '4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL', 'CAM-AQI', '4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol', 'SN 10,751', 'S. N. 10751', 'Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-', 'NSC 13453', 'CHEBI:2674', '7-Chloro-4-(3-diethylaminomethyl-4-hydroxyanilino)quinoline', 'NSC-13453', '7-Chloro-4-(3-diethylaminomethyl-4-hydroxyphenylamino)quinoline', 'CHEMBL682', '4-((7-Chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)phenol', '4-[(7-Chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]phenol', 'Phenol, 4-((7-chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)-', 'GNF-Pf-5648', 'Amodiachin', '4-((7-Chloro-4-quinolyl)amino)-alpha-(diethylamino)-o-cresol', 'NSC13453', 'Amodiaquin (dihydrochloride dihydrate)', '220236ED28', 'Amodiaquinum [INN-Latin]', 'CQA', 'Amodiaquina [INN-Spanish]', 'Amodiaquine USP24', '4-[(7-chloro-4-quinolyl)amino]-alpha-(diethylamino)-o-cresol', 'EINECS 201-669-3', 'BRN 0300962', 'Alphaquine', 'Amdaquine', 'Amoquin', 'Amodiaquine [USP:INN:BAN]', 'CCRIS 8486', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-.alpha.-(diethylamino)-', 'o-Cresol, 4-[(7-chloro-4-quinolyl)amino]-.alpha.-(diethylamino)-', 'Quinoline, 7-chloro-4-((3-((diethylamino)methyl)-4-hydroxyphenyl)amino)-', 'Quinoline, 7-chloro-4-[[3-[(diethylamino)methyl]-4-hydroxyphenyl]amino]-', '4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol', 'HSDB 7457', '2aou', 'UNII-220236ED28', 'AMODIAQUIN [MI]', 'WR-002977', 'Amodiaquine (USP/INN)', 'Prestwick0_000309', 'Prestwick1_000309', 'Prestwick2_000309', 'Prestwick3_000309', 'AMODIAQUINE [INN]', 'AMODIAQUINE [HSDB]', 'Epitope ID:131784', 'AMODIAQUINE [VANDF]', 'AMODIAQUINE [MART.]', 'Oprea1_019229', 'SCHEMBL44152', 'AMODIAQUINE [WHO-DD]', 'AMODIAQUINE [WHO-IP]', 'BSPBio_000278', '5-22-10-00283 (Beilstein Handbook Reference)', 'MLS001304065', 'AMODIAQUINE; FLAVOQUINE', 'SPBio_002497', 'BPBio1_000306', 'DTXSID2022597', 'GTPL10018', 'HY-B1322A', 'OVCDSSHSILBFBN-UHFFFAOYSA-N', '4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol', 'AMODIAQUINE [USP IMPURITY]', 'HMS2236K03', 'HMS3372M02', 'AMODIAQUINE [USP MONOGRAPH]', 'AMODIAQUINUM [WHO-IP LATIN]', 'o-Cresol, 4-((7-chloro-4-quinolyl)amino)-alpha-(diethylamino)-', 'BDBM50041457', 's5948', 'AKOS000538864', 'CCG-103317', 'DB00613', 'NCGC00017063-04', 'NCGC00017063-07', 'NCGC00017063-13', 'NCGC00244901-01', 'NCGC00244901-04', 'AC-13295', 'SMR000718769', 'CS-0013340', 'FT-0622359', 'FT-0662117', 'NS00004024', 'SJ000110703', 'VU0472676-1', 'C07626', 'D02922', 'EN300-708791', 'A841639', 'A936101', 'Q239569', 'W-104068', '4-(7-chloroquinolin-4-ylamino)-2-((diethylamino)methyl)phenol', '4-((7-Chloro-4-quinolyl)amino)-.alpha.-(diethylamino)-o-cresol', '4-[(7-Chloro-4-quinolinyl)amino]-.alpha.-(diethylamino)-o-cresol', '2-((BC20H12D10ClN3Ois(ethyl-d5)amino)methyl)-4-((7-chloroquinolin-4-yl)amino)phenol', '1021496-19-4', 'Amodiaquine (dihydrochloride dihydrate)', '6398-98-7', 'amodiaquine', 'Amodiaquine (dihydrochloride dihydrate)', '6398-98-7']	355.14514	3.472440000000001	both	mcedrug	pluskal_fda_drugs_5005_O18_id
GPNHMOZDMYNCPO-PDUMRIMRSA-N	GPNHMOZDMYNCPO	CCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	Clascoterone	['Clascoterone', '19608-29-8', 'CB-03-01', 'Cortexolone 17alpha-propionate', '17 alpha-propionate', 'Winlevi', '17alpha-propionate', 'breezula', 'Cortexolone 17 alpha-propionate', 'UNII-XN7MM8XG2M', 'XN7MM8XG2M', 'Cortodoxone 17alpha-propionate', 'Clascoterone [USAN]', 'Pregn-4-ene-3,20-dione, 21-hydroxy-17-(1-oxopropoxy)-', 'Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, 17-propionate', 'Cortexolone 17.alpha.-propionate', 'Cortodoxone 17.alpha.-propionate', '11-deoxycortisol 17alpha-propionate', 'CB-0301', 'Clascoterone (USAN)', '(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl propionate', '21-HYDROXY-3,20-DIOXOPREGN-4-EN-17-YL PROPANOATE', '[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate', 'clascoterona', 'clascoteronum', '17|A-propionate', 'CLASCOTERONE [MI]', 'CLASCOTERONE [INN]', 'Cortexolone 17a-propionate', 'CLASCOTERONE [WHO-DD]', 'SCHEMBL1231152', 'CHEMBL3590187', 'GTPL11215', 'DTXSID10471883', 'CLASCOTERONE [ORANGE BOOK]', 'BCP02565', 'EX-A1953', 's6896', 'AKOS030526694', 'AT22231', 'BCP9000062', 'CS-1151', 'DB12499', 'AC-31957', 'HY-13331', 'MS-26871', 'clascoterone; 19608-29-8; cb-03-1', 'NS00070332', 'D11451', 'A854304', 'EN300-20605470', 'Q27293917', 'Cortexolone 17 alpha-propionate;Cortexolone 17-propionate;CB-03-01', '(1R,3aS,3bR,9aR,9bS,11aS)-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate', 'cortexolone 17alpha-propionate;(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl propionate;Cortexolone 17 alpha-propionate', 'Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, 17-propionate (8CI); 21-Hydroxy-17-(1-oxopropoxy)pregn-4-ene-3,20-dione; Clascoterone; Winlevi', 'Clascoterone', 'Clascoterone', '19608-29-8']	402.240624	3.7717000000000014	missing	mcedrug	pluskal_fda_drugs_5005_O18_id
MLYYVTUWGNIJIB-BXKDBHETSA-N	MLYYVTUWGNIJIB	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	cefazolin	['cefazolin', '25953-19-9', 'Cephazolin', 'Cefazoline', 'Cephamezine', 'Cephazoline', 'Cefamezin', 'Cephazolidin', 'Cefazolin acid', 'Cefazolina', 'Cefazolinum', 'Elzogram', 'CEZ', 'Cefazoline [INN-French]', 'Cefazolinum [INN-Latin]', 'Cefazolina [INN-Spanish]', 'Kefzol', 'HSDB 3213', 'CHEBI:474053', 'UNII-IHS69L0Y4T', 'EINECS 247-362-8', 'IHS69L0Y4T', 'BRN 4169371', '(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXSID2022753', 'J01DB04', 'Cefazolin [USP:INN:BAN]', 'DTXCID302753', 'EC 247-362-8', 'Cefazina', 'Firmacef', 'Liviclina', 'Atirin', 'Acef', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00159465-02', 'Cefazoline (INN-French)', 'Cefazolinum (INN-Latin)', 'Cefazolina (INN-Spanish)', 'CEFAZOLIN (MART.)', 'CEFAZOLIN [MART.]', 'CEFAZOLIN (USP-RS)', 'CEFAZOLIN [USP-RS]', 'SK&F-41558', 'Cefazolin (USP:INN:BAN)', '(6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CEFAZOLIN (USP MONOGRAPH)', 'CEFAZOLIN [USP MONOGRAPH]', 'Cephamezine;Cephazoline', 'Cefazolin (USP)', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-(2-(1H-tetrazol-1-yl)acetamido)-3-((5-methyl-1,3,4-thiadiazol-2-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR000387025', 'CAS-25953-19-9', 'NSC291561', 'Cefazolin acid,(S)', '(6R,7R)-3-(((5-Methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R-trans)-3-(((5-Methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)-amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '7-(1-(1H-)-Tetrazolylacetamido)-3-(2-(5-methyl-1,3,4-thiadiazolyl)thiomethyl)delta3-cephem-4-carboxylic acid', 'Spectrum_000106', 'CEFAZOLIN [INN]', 'CEFAZOLIN [MI]', 'CEFAZOLIN [HSDB]', 'Prestwick0_000736', 'Prestwick1_000736', 'Prestwick2_000736', 'Prestwick3_000736', 'Spectrum2_001140', 'Spectrum3_000330', 'Spectrum4_000267', 'Spectrum5_000665', 'CEFAZOLIN [VANDF]', 'Cefazolinfor culture media', 'Epitope ID:116197', 'CEFAZOLIN [WHO-DD]', 'SCHEMBL2841', 'CHEMBL1435', 'Lopac0_000274', 'BSPBio_000692', 'BSPBio_001939', 'KBioGR_000734', 'KBioSS_000546', 'MLS001032060', 'MLS001049010', 'DivK1c_000014', 'SPBio_001039', 'SPBio_002631', 'BPBio1_000762', 'GTPL10935', 'KBio1_000014', 'KBio2_000546', 'KBio2_003114', 'KBio2_005682', 'KBio3_001159', 'MLYYVTUWGNIJIB-BXKDBHETSA-N', 'NINDS_000014', 'HMS2268D15', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-, (6R,7R)-', 'HY-B1892', 'Tox21_111691', 'BDBM50370587', 's5936', 'AKOS015962265', 'Tox21_111691_1', 'DB01327', 'SDCCGSBI-0050262.P005', 'IDI1_000014', 'NCGC00022653-09', '(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(((1H-tetrazol-1-yl)acetyl)amino)-, (6R-trans)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-', 'AC-16010', 'BS-52943', 'Cefazolin 1000 microg/mL in Acetonitrile', 'SBI-0050262.P004', 'CS-0013954', '7-(1-(1H-)-TETRAZOLYLACETAMIDO)-3-', 'C06880', 'D02299', 'F87674', 'EN300-6731073', 'A818105', 'Q415739', 'W-107209', '(6R, 7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2- yl)thio]methyl]-8-oxo-7-[[1H-tetrazol-1- yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2- ene-2-carboxylic acid', '(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Cefazolin acid', '(6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-(((5-METHYL-1,3,4-THIADIAZOL-2-YL)THIO)METHYL)-8-OXO-7-(((1H-TETRAZOL-1-YL)ACETYL)AMINO)-(6R-TRANS)', 'Cefazolin; (6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; (6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'cefazolin', 'Cefazolin', '25953-19-9']	454.030014	-0.7987999999999997	both	mcedrug	pluskal_fda_drugs_5005_O18_id
QURWXBZNHXJZBE-SKXRKSCCSA-N	QURWXBZNHXJZBE	NC(N)=NCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)NC(CO)C(=O)N1Cc2ccccc2CC1C(=O)N1C(C(=O)NC(CCCN=C(N)N)C(=O)O)CC2CCCCC21	NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21	Icatibant	['Icatibant', '130308-48-4', 'HOE 140', 'Firazyr', 'UNII-7PG89G35Q7', '7PG89G35Q7', 'HOE-140 (Icatibant)', 'Hoechst 140', 'DTXSID20903963', 'HOE140', 'Icatibant [INN]', '(R)-ARGINYL-(S)-ARGINYL-(S)-PROLYL-(2S,4R)-(4-HYDROXYPROLYL)GLYCYL-(S)-(3-(2-THIENYL)ALANYL)-(S)-SERYL-(R)-((1,2,3,4-TETRAHYDRO-3-ISOQUINOLYL)CARBONYL)-(2S,3AS,7AS)-((HEXAHYDRO-2-INDOLINYL)CARBONYL)-(S)-ARGININE', 'Icatibant [INN:BAN]', 'icatibanto', 'icatibantum', 'icatibant-acetate', 'D-Arg-(Hyp3,Thi5,D-Tic7,Oic8)BK', 'JE 049', 'Icatibant HOE 140', 'ICATIBANT [MI]', 'ICATIBANT [VANDF]', 'ICATIBANT [WHO-DD]', 'ICATIBANT [EMA EPAR]', 'CHEMBL2028850', 'SCHEMBL21495177', 'B06AC02', 'DTXCID901331902', 'BDBM50403371', 'BDBM50406750', 'AKOS040741862', 'AT24149', 'CS-3381', 'DB06196', 'NCGC00390805-02', 'HY-17446', 'HOE 140, >=94%', 'EN300-18166877', 'Q902379', 'L-ARGININE, D-ARGINYL-L-ARGINYL-L-PROLYL-TRANS-4-HYDROXY-L-PROLYLGLYCYL-3-(2-THIENYL)-L-ALANYL-L-SERYL-D-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBONYL-L-(2.ALPHA.,3A.BETA.,7A.BETA.)-OCTAHYDRO-1H-INDOLE-2-CARBONYL-', 'L-Arginine, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl-', 'Icatibant (acetate)', '138614-30-9', 'Icatibant', 'Icatibant (acetate)', '138614-30-9']	1303.660795	-5.187130000000016	missing	mcedrug	pluskal_fda_drugs_5005_O18_id
MXUNKHLAEDCYJL-UHFFFAOYSA-N	MXUNKHLAEDCYJL	Cc1cc(N2CC(CO)OC2=O)ccc1	Cc1cc(N2CC(CO)OC2=O)ccc1	Toloxatone	['Toloxatone', '29218-27-7', 'Humoryl', 'Perenum', '5-(Hydroxymethyl)-3-(m-tolyl)oxazolidin-2-one', 'Toloxatone [INN]', '5-(Hydroxymethyl)-3-(3-methylphenyl)-2-oxazolidinone', 'MD 69276', '5-(Hydroxymethyl)-3-m-tolyl-2-oxazolidinone', '5-Hydroxymethyl-3-(m-tolyl)-2-oxazolidinone', '5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one', 'CHEMBL18116', '5-(hydroxymethyl)-3-m-tolyloxazolidin-2-one', 'Toloxatone (INN)', '5T206015T5', 'Delalande 69276', 'Taloxotone', 'Toloxatona', 'Toloxatonum', 'Toloxatonum [INN-Latin]', 'Toloxatona [INN-Spanish]', 'EINECS 249-522-2', 'BRN 0527506', '69276 MD', 'Umoril', '2-oxazolidinone, 5-(hydroxymethyl)-3-(3-methylphenyl)-', 'UNII-5T206015T5', 'Humoryl (TN)', 'TOLOXATONE [MI]', 'TOLOXATONE [MART.]', '2-Oxazolidinone, 5-hydroxymethyl-3-(m-tolyl)-', 'TOLOXATONE [WHO-DD]', 'SCHEMBL49437', 'Toloxatone (MD 69276)', '2-Oxazolidinone,5-(hydroxymethyl)-3-(3-methylphenyl)-', 'DTXSID40865478', 'CHEBI:156575', 'BCP32681', 'BDBM50110725', 'MFCD00865391', 'AKOS016014000', 'Toloxatone, >=98% (HPLC), solid', 'DB09245', 'AS-16848', 'HY-14196', 'MD-69276', '5-Hydroxymethyl-3-m-tolyl-oxazolidin-2-one', 'CS-0002916', 'FT-0630548', 'NS00002087', 'S0160', 'D02559', 'D84133', 'EN300-6745454', 'SR-01000944934', 'J-017439', 'Q3530618', 'SR-01000944934-1', '5-(hydroxymethyl)-3-(3-methylphenyl)-oxazolidin-2-one', 'MD 69276; MD-69276; MD69276', 'Z1509617301', '(+/-)-5-(HYDROXYMETHYL)-3-M-TOLYL-2-OXAZOLIDINONE', '5-(hydroxymethyl)-3-(3-methylphenyl)-1, 3-oxazolidin-2-one', 'Toloxatone', 'Toloxatone', '29218-27-7']	207.089543	0.8772000000000002	positive	mcedrug	pluskal_fda_drugs_5005_O18_id
GBLBJPZSROAGMF-SIYOEGHHSA-N	GBLBJPZSROAGMF	COC1(C(=O)NC(C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1	COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1	Pralsetinib	['Pralsetinib', 'BLU-667', '2097132-94-8', 'trans-Pralsetinib', 'Pralsetinib free base', 'Gavreto', 'Blu667', 'Pralsetinib [INN]', 'Pralsetinib [USAN]', 'BLU123244', 'BLU-667 (Pralsetinib)', '1WPE73O1WV', 'N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide', 'CHEMBL5171764', 'X581238', '2097132-94-8 (free base)', 'BLU-123244', '2097132-93-7', 'X-581238', '(cis)-N-((S)-1-(6-(4-Fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-1-methoxy-4-(4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-yl)cyclohexanecarboxamide', 'cis-N-((S)-1-(6-(4-Fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-1-methoxy-4-(4-methyl-6-((5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-2-yl)cyclohexanecarboxamide', 'cis-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', 'Cyclohexanecarboxamide, N-((1S)-1-(6-(4-fluoro-1H-pyrazol-1-yl)-3-pyridinyl)ethyl)-1-methoxy-4-(4-methyl-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyrimidinyl)-, cis-', ':pralsetinib', 'cyclohexanecarboxamide, N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]-, cis-', 'Q4J', 'Blu667Blu667', 'cis-BLU-667', 'Pralsetinib (USAN/INN)', 'Pralsetinib [USAN:INN]', 'UNII-1WPE73O1WV', 'PRALSETINIB [WHO-DD]', 'CHEMBL4582651', 'SCHEMBL18789228', 'SCHEMBL18789229', 'SCHEMBL18806610', 'SCHEMBL24492860', 'GTPL10033', 'BDBM435009', 'BDBM435010', 'DTXSID901336540', ':PRALSETINIB [ORANGE BOOK]', 'AMY16875', 'EX-A1944', 'EX-A3347', 'N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', 'BDBM50601766', 'NSC811429', 's8716', 'US10584114, Compound 129', 'US10584114, Compound 130', 'WHO 11004', 'AKOS037648884', 'HY-112301A', 'NSC-811429', 'RG 6396', 'AC-35657', 'BS-15942', 'HY-112301', 'CS-0043448', 'CS-0044766', 'D11712', 'G16524', 'EN300-24493835', '(1r,4r)-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', '(1s,4R)-N-((S)-1-(6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-1-methoxy-4-(4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-yl)cyclohexanecarboxamide', 'trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide', 'Pralsetinib', 'Pralsetinib', '2097132-94-8']	533.266299	3.030070000000001	both	mcedrug	pluskal_fda_drugs_5005_O18_id
CURUTKGFNZGFSE-UHFFFAOYSA-N	CURUTKGFNZGFSE	CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1	CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1	dicyclomine	"['dicyclomine', 'Dicycloverine', 'Dicycloverin', '77-19-0', 'Diocyl', 'Wyovin', 'Bentyl', 'Dicicloverina', 'Di-syntramine', 'Bentylol', 'Dicycloverinum', 'Dicymine', 'Dicycloverinum [INN-Latin]', 'Dicicloverina [INN-Spanish]', '2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate', 'Byclomine', 'Kolantyl', 'HSDB 3058', 'UNII-4KV4X8IF6V', 'EINECS 201-009-4', '4KV4X8IF6V', 'CHEBI:4514', '(Bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester', 'Dicycloverin hydrochloride', 'Dicycloverine (INN)', 'DTXSID1022926', ""Bicyclohexyl-1-carbonsaeure-2'diethylaminoethylester"", ""[1,1'-Bicyclohexyl]-1-carboxylic acid, 2-(diethylamino)ethyl ester"", '2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate', ""2-(diethylamino)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate"", ""(1,1'-Bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester"", 'CHEMBL1123', 'Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester', 'DTXCID002926', 'NCGC00015368-06', 'DICYCLOVERINE [INN]', 'Dicycloverinum (INN-Latin)', 'Dicicloverina (INN-Spanish)', 'Bentyl hydrochloride', 'Bentylol; Dicyclomine; Dicycloverin; Dicycloverine', 'Bentylol hydrochloride', '2-(DIETHYLAMINO)ETHYL (BICYCLOHEXYL)-1-CARBOXYLATE', ""2-(Diethylamino)ethyl [1,1'-bi(cyclohexane)]-1-carboxylate"", 'Dicycloverine [INN:BAN]', 'CAS-77-19-0', 'Dicymine (TN)', '104959-55-9', 'Dicyclomine [INN]', 'NSC404381', '[Bicyclohexyl]-1-carboxylic acid, 2-(diethylamino)ethyl ester', '2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate', 'Spectrum_000934', 'DICYCLOMINE [MI]', 'Prestwick0_000048', 'Prestwick1_000048', 'Prestwick2_000048', 'Prestwick3_000048', 'Spectrum2_000590', 'Spectrum3_000388', 'Spectrum4_000509', 'Spectrum5_000873', 'Lopac-D-7909', 'DICYCLOMINE [HSDB]', 'DICYCLOMINE [VANDF]', 'SCHEMBL3317', 'Lopac0_000432', 'BSPBio_000175', 'BSPBio_002175', 'GTPL355', 'KBioGR_001057', 'KBioSS_001414', 'DivK1c_000162', 'SPBio_000440', 'SPBio_002096', 'DICYCLOVERINE [WHO-DD]', 'BPBio1_000193', 'CURUTKGFNZGFSE-UHFFFAOYSA-', 'HY-B1339A', 'KBio1_000162', 'KBio2_001414', 'KBio2_003982', 'KBio2_006550', 'KBio3_001395', 'A03AA07', 'CURUTKGFNZGFSE-UHFFFAOYSA-N', 'NINDS_000162', 'HMS3604H12', 'Tox21_113571', '2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride', 'BDBM50010101', '[Bicyclohexyl]-1-carboxylic acid, 2-(diethylamino)ethyl ester hydrochloride', 'AKOS022107181', 'Tox21_113571_1', 'CCG-204524', 'DB00804', 'SDCCGSBI-0050417.P005', 'CAS-67-92-5', 'IDI1_000162', 'NCGC00015368-01', 'NCGC00015368-02', 'NCGC00015368-03', 'NCGC00015368-04', 'NCGC00015368-05', 'NCGC00015368-07', 'NCGC00015368-08', 'NCGC00015368-11', 'NCGC00015368-17', 'NCGC00016300-01', 'NCGC00024386-03', 'NCGC00024386-04', 'SBI-0050417.P004', 'AB00053456', 'CS-0013567', 'NS00005175', 'WLN: L6TJ A- AL6TJ AVO2N2&2 &GH', '(Bicyclohexyl)-1-carboxylic acid, hydrochloride', 'C06951', 'D07820', '[1, 2-(diethylamino)ethyl ester, hydrochloride', 'AB00053456_14', 'AB00053456_15', 'EN300-6474671', 'L000680', 'Q2662662', '2-diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate', 'BRD-K68507560-003-05-5', 'BRD-K68507560-003-15-4', '.beta.-Diethylaminoethyl-1-cyclohexylhexahydrobenzoate hydrochloride', '.beta.-Diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate hydrochloride', 'InChI=1/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3', 'Dicyclomine (hydrochloride)', '67-92-5', 'dicyclomine', 'Dicyclomine (hydrochloride)', '67-92-5']"	309.266779	4.402200000000004	positive	mcedrug	pluskal_fda_drugs_5005_O18_id
JZRWCGZRTZMZEH-UHFFFAOYSA-N	JZRWCGZRTZMZEH	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	thiamine	['thiamine', 'thiamin', 'vitamin B1', 'Aneurin', 'Antiberiberi factor', 'Thiamine ion', 'thiaminium', 'Betaxin', '70-16-6', 'thiamine(1+)', 'Biamine', 'thiamine(1+) ion', 'CHEBI:18385', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'Thiamine (Vit B1)', '3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM', '4ABT0J945J', 'VIB', 'THD', 'Thiaminum (INN-Latin)', 'Tiamina (INN-Spanish)', 'UNII-X66NSO3N35', 'CCRIS 5823', 'HSDB 220', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium', 'DTXSID2023648', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-', '[3H]thiamine', '[3H]-thiamine', 'Vitamin B 1', 'NSC36226', '[3H]vitamin B1', 'EINECS 200-425-3', 'vitaminum b1', '1sbr', '3rlb', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'ThOH', 'Vit B1', 'Thiamine HCL 100 mg', 'Prestwick0_000631', 'Prestwick1_000631', 'Prestwick2_000631', 'Prestwick3_000631', 'bmse000274', 'TimTec1_000613', 'CHEMBL1547', 'THIAMIN; VITAMIN B1', 'UNII-4ABT0J945J', 'SCHEMBL10075', 'BSPBio_000622', 'SPBio_002841', 'BPBio1_000686', 'DTXCID903648', 'GTPL4628', 'GTPL4629', 'SCHEMBL22129283', 'A11DA01', 'DTXSID50220251', 'JZRWCGZRTZMZEH-UHFFFAOYSA-N', 'BDBM50373877', 'AKOS000668650', 'DB00152', '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol', '3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'SMP1_000084', 'NCGC00017013-05', 'NCGC00017013-06', 'NCGC00188957-01', 'NCGC00188957-02', 'NS00002759', 'C00378', 'Q83187', '2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl)ethanol', 'Thiamine (hydrochloride)', '67-03-8', 'thiamine', 'Thiamine (hydrochloride)', '67-03-8']	265.111759	0.00829	positive	mcedrug	pluskal_fda_drugs_5005_O18_id
RZHKDBRREKOZEW-AAXZNHDCSA-N	RZHKDBRREKOZEW	CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O	Edotreotide	['Edotreotide', 'DOTATOC', '204318-14-9', 'SMT-487', 'SMT 487', '173606-11-6', 'CHEMBL408350', 'SMT487', 'U194AS08HZ', 'Edotreotide [USAN]', 'N-Acetyl-Lys-Octreotide', 'Edotreotide [USAN:INN]', 'UNII-U194AS08HZ', 'DOTA-TOC', 'EDOTREOTIDE [MI]', 'EDOTREOTIDE [INN]', 'SCHEMBL1649285', 'SCHEMBL19712197', 'RZHKDBRREKOZEW-AAXZNHDCSA-N', 'DTXSID701021591', 'EX-A4065', 'BDBM50165171', 'D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-N6-acetyl-L-lysyl-L-threonyl-N-[(1R, 2R)-2-hydroxy-1-(hydroxymethyl)propyl]-L-Cysteinamide cyclic (2-->7)-disulfide', 'HY-106033', 'CS-0024683', 'NS00125197', 'Q908790', 'L-CYSTEINAMIDE, N-((4,7,10-TRIS(CARBOXYMETNYL)-1,4,7,10-TETRAAZACYCLODEC-1-YL)ACETYL)-D-PHENYLALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-THREONYL-N-((1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)PROPYL)-, CYCLIC(2->7)-DISULFIDE', 'L-Cysteinamide, N-((4,7,10-tris(carboxymetnyl)-1,4,7,10-tetraazacyclodec-1-yl)acetyl)-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic(2-7)-disulfide', 'N-((4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacycoldodec-1-yl)acetyl-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryprophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L cysteinamide cyclic (2-7)-disulfide', 'N-((4,7,10-TRIS(CARBOXYMETHYL)-1,4,7,10-TETRAAZACYCOLDODEC-1-YL)ACETYL-D-PHENYLALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPROPHYL-L-LYSYL-L-THREONYL-N-((1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)PROPYL)-L-CYSTEINAMIDE CYCLIC (2->7)-DISULFIDE', 'N-((4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacycoldodec-1-yl)acetyl-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryprophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (2-7)-disulfide', 'Edotreotide', 'Edotreotide', '204318-14-9']	1420.615544	-4.521860000000021	negative	mcedrug	pluskal_fda_drugs_5005_O19_id
YNNURTVKPVJVEI-GSLJADNHSA-N	YNNURTVKPVJVEI	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C	DICHLORISONE ACETATE	['DICHLORISONE ACETATE', '79-61-8', 'Diloderm', 'Dichlorisone 21-acetate', 'Cloriderm', 'Dermocid', 'Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11b)-', '64FTA4579H', 'NSC-759246', 'Dichlorisona', 'Astroderm', 'Disoderm', 'Visoderm', 'UNII-64FTA4579H', 'Dermaren (TN)', 'dichlorisone-acetate', 'EINECS 201-213-3', 'Dichlorisone-21-acetate', 'MLS000028673', 'SCHEMBL505577', 'Dichlorisone acetate, >=97%', 'CHEMBL1385514', 'CHEBI:135670', 'YNNURTVKPVJVEI-GSLJADNHSA-N', 'HMS2234A03', 'HY-B1383', 'DICHLORISONE ACETATE [MART.]', 'DICHLORISONE ACETATE [WHO-DD]', 'AKOS040732179', 'DICHLORISONE 21-ACETATE [MI]', 'CS-7866', 'delta1-9,11-Dichlorocortisone acetate', 'NSC 759246', 'SMR000058882', 'NS00015402', 'D07815', 'G12352', 'MLS-0003220.0001', 'AB00383063_08', 'SR-01000000266', 'SR-01000000266-2', 'BRD-K54187111-001-09-2', 'Q27263750', '(11beta)-21-(Acetyloxy)-9,11-dichloro-17-hydroxypregna-1,4-diene-3,20-dione', '9alpha,11beta-Dichloro-17alpha,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate', 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11beta)-', '9.ALPHA.,11.BETA.-DICHLORO-17.ALPHA.,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE', 'DICHLORISONE ACETATE', 'Dichlorisone acetate', '79-61-8']	454.131379	3.7363000000000026	negative	mcedrug	pluskal_fda_drugs_5005_O19_id
FGQFOYHRJSUHMR-UHFFFAOYSA-N	FGQFOYHRJSUHMR	O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12	O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12	LESINURAD	['LESINURAD', '878672-00-5', 'RDEA594', 'RDEA 594', 'Zurampic', 'RDEA-594', '2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', 'UNII-09ERP08I3W', 'Lesinurad free acid', '(+)-Lesinurad', '(-)-Lesinurad', '09ERP08I3W', 'Lesinurad, (+)-', 'Lesinurad, (-)-', 'Lesinurad, (4R)-', 'Lesinurad, (4S)-', 'Lesinurad (RDEA594', 'Q59CAT99RS', '2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid', 'CHEBI:90929', 'DUZALLO COMPONENT LESINURAD', '73WY698HZ7', '878672-00-5 (free acid)', '2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]thio]acetic acid', '2-(5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-{[5-broMo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid', 'Acetic acid, 2-((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', '1890222-26-0', '{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid', '2-(((4R)-5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', '2-(((4S)-5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', '1890222-25-9', 'Acetic acid, 2-(((4R)-5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', 'Acetic acid, 2-(((4S)-5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', 'Lesinurad [USAN]', 'Lesinurad [USAN:INN]', 'lesinuradum', 'C17H14BrN3O2S', '((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid', 'Zurampic (TN)', '2-((5-BROMO-4-(4-CYCLOPROPYLNAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)ACETIC ACID', 'LESINURAD [INN]', 'LESINURAD [MI]', 'Lesinurad (USAN/INN)', 'Lesinurad (RDEA594)', 'UNII-Q59CAT99RS', 'LESINURAD [WHO-DD]', 'SCHEMBL842962', 'UNII-73WY698HZ7', 'GTPL7673', 'LESINURAD [ORANGE BOOK]', 'CHEMBL2105720', 'Lesinurad, >=98% (HPLC)', 'BDBM37953', 'M04AB05', 'FGQFOYHRJSUHMR-UHFFFAOYSA-N', 'DTXSID201026091', 'HMS3874M03', 'AMY27876', 'BCP06435', 'EX-A1289', 'US10093631, Compound Lesinurad', 'MFCD22572730', 's4640', 'AKOS027327368', 'CCG-268685', 'CS-1389', 'DB11560', 'SB16705', 'AC-29310', 'AS-56014', 'HY-15258', 'RDEA 594;RDEA-594;RDEA594', 'FT-0776044', 'NS00072999', 'D09921', 'EN300-7399813', 'A857828', 'Q21820633', '((5-bromo-4-(4-cyclopropyl-1-naphthyl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid', '(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-[[5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-acetic acid', '2-((5-BROMO-4-(4-CYCLOPROPYLNAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-3- YL)SULFANYL)ACETIC ACID', '2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-\\ 3-yl]sulfanyl}acetic acid', 'RDEA 594;sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate', 'Lesinurad sodium', '1151516-14-1', 'RDEA-594 sodium', 'RDEA594 SODIUM', 'Lesinurad (sodium)', 'RDEA 594 sodium', 'Lesinurad sodium [USAN]', 'Sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate', '25UH266CV3', 'sodium 2-{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate', 'Lesinurad sodium (USAN)', 'sodium 2-(5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetate', 'sodium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate', 'Acetic acid, 2-((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-, sodium salt (1:1)', 'Acetic acid, 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, sodium salt (1:1)', 'Sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3- yl)sulfanyl)acetate', 'UNII-25UH266CV3', 'SCHEMBL1299308', 'CHEMBL2105716', 'FVYMVLTWIBGEMC-UHFFFAOYSA-M', 'LESINURAD SODIUM [WHO-DD]', 'BCP11514', 'BWB51614', 'HY-15258A', 'MFCD24444603', 'AKOS027253612', 'CS-3478', 'SB16706', 'NCGC00390657-02', 'AS-74847', 'D09922', 'A907130', 'Q27253999', 'RDEA-594 sodium;RDEA594 sodium;RDEA 594 sodium', 'Sodium 2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetate', 'LESINURAD', 'Lesinurad (sodium)', '1151516-14-1']	402.99901	3.4559500000000023	both	mcedrug	pluskal_fda_drugs_5005_O19_id
ATALOFNDEOCMKK-OITMNORJSA-N	ATALOFNDEOCMKK	CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	Aprepitant	['Aprepitant', '170729-80-3', 'Emend', 'MK-869', 'MK-0869', 'Aponvie', 'Cinvanti', 'L-754030', 'aprepitantum', 'MK 0869', 'UNII-1NF15YR6UY', 'ONO-7436', '1NF15YR6UY', 'MK0869', 'NSC-748825', 'DTXSID3049047', 'CHEBI:499361', '5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one', 'CHEMBL1471', 'L-754,030', 'DTXCID801021794', 'ONO 7436', 'NSC 748825', 'APREPITANT (MART.)', 'APREPITANT [MART.]', 'APREPITANT (USP-RS)', 'APREPITANT [USP-RS]', '321125-94-4', 'Aprepitant [USAN]', 'APREPITANT (EP MONOGRAPH)', 'APREPITANT [EP MONOGRAPH]', 'APREPITANT (USP MONOGRAPH)', 'APREPITANT [USP MONOGRAPH]', '5-[[(2R,3S)-2-[(1R)-1-[3,5-BIS(Trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one', 'MK 869', '3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one', '3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one', '3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-', '5-[(2R,3S)-2-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one', 'CAS-170729-80-3', 'Emend (TN)', 'Aprepitant (MK-0869)', 'L 754030', 'eMende', 'Aprepitant [USAN:INN:JAN]', 'Aprepitant`', 'NCGC00181785-01', 'Cinvanti (TN)', '5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one', 'aprepitant, form I', 'Aprepitant- Bio-X', 'aprepitant, form II', 'APREPITANT [MI]', 'APREPITANT [INN]', 'APREPITANT [JAN]', 'APREPITANT [VANDF]', 'APREPITANT [WHO-DD]', 'Aprepitant (JAN/USP/INN)', 'MLS006011068', 'APREPITANT [EMA EPAR]', 'SCHEMBL264924', 'GTPL3490', 'APREPITANT [ORANGE BOOK]', 'A04AD12', 'EX-A212', 'HMS2090N12', 'HMS3714E16', 'HMS3884G05', 'Tox21_113595', 'BDBM50220136', 'NSC748825', 's1189', 'AKOS015895498', 'AKOS015969344', 'Tox21_113595_1', 'BCP9000312', 'CCG-220747', 'CCG-264854', 'CS-0487', 'DB00673', 'NCGC00181785-03', 'NCGC00181785-11', 'NCGC00181785-12', 'NCGC00344566-01', '3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one', '3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one', '3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,4-dihydro-', '5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one', 'AS-14638', 'BA164216', 'HY-10052', 'SMR002530053', 'Aprepitant (MK-0869, L-754030)', 'Aprepitant,MK-0869, L-754030, Emend', 'C21555', 'D02968', 'EN300-761455', 'AB01274775-01', 'AB01274775_02', 'AB01275535-01', 'SR-05000001531', 'Q-200647', 'SR-05000001531-1', 'BRD-K52827117-001-01-6', 'Z2937147473', 'Aprepitant, United States Pharmacopeia (USP) Reference Standard', '3-(((2R,3S)-3-(P-FLUOROPHENYL)-2-(((.ALPHA.R)-.ALPHA.-METHYL-3,5-BIS(TRIFLUOROMETHYL)BENZYL)OXY)MORPHOLINO)METHYL)-.DELTA.(SUP 2)-1,2,4-TRIAZOLIN-5-ONE.', '3-[((2R,5-bis(trifluoromethyl)benzyl]oxy}morpholino)methyl]-.delta.2-1,2,4-triazolin-5-one', '3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-1,4-oxazinan-4-ylmethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one', '3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one', '3H-1,2,4-Triazol-3-one, 5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, (2R-(2alpha(R*),3alpha))-', '3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-, rel-', '3H-1,2,4-Triazol-3-one,5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-,rel-', '3H-1,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-', '5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2H-1,2,4-triazol-3(4H)-one', 'Aprepitant', 'Aprepitant', '170729-80-3']	534.150188	5.578440000000004	both	mcedrug	pluskal_fda_drugs_5005_O19_id
XNEFYCZVKIDDMS-UHFFFAOYSA-N	XNEFYCZVKIDDMS	COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1	COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1	Avobenzone	"['Avobenzone', '70356-09-1', 'Parsol 1789', 'Butyl methoxydibenzoylmethane', 'Escalol 517', 'Eusolex 9020', '1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione', 'NeoHeliopan 357', 'Avobenzona', 'Avobenzonum', '1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)-1,3-propanedione', ""4-tert-Butyl-4'-methoxy-dibenzoylmethane"", '1-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)propane-1,3-dione', ""4-TERT-BUTYL-4'-METHOXYDIBENZOYLMETHANE"", 'HSDB 7423', 'UNII-G63QQF2NOX', 'Avobenzonum [INN-Latin]', 'G63QQF2NOX', 'Avobenzona [INN-Spanish]', 'EINECS 274-581-6', '1,3-Propanedione, 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-', 'NSC-758680', '1-(p-tert-Butylphenyl)-3-(p-methoxyphenyl)-1,3-propanedione', '1-(4-Methoxyphenyl)-3-(4-tert-butylphenyl)-1,3-propanedione', ""4-methoxy-4'-tert-butyldibenzoylmethane"", '1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)-1,3-propanedione', 'Avobenzone [USAN:USP:INN]', 'DTXSID9044829', 'EC 274-581-6', 'NSC 758680', 'ANTHELIOS SX COMPONENT AVOBENZONE', 'NCGC00095112-01', 'CAPITAL SOLEIL COMPONENT AVOBENZONE', 'SHADE UVAGUARD COMPONENT AVOBENZONE', 'AVOBENZONE COMPONENT OF ANTHELIOS SX', 'Avobenzonum (INN-Latin)', 'AVOBENZONE COMPONENT OF CAPITAL SOLEIL', 'AVOBENZONE COMPONENT OF SHADE UVAGUARD', 'Avobenzona (INN-Spanish)', '1,3-Propanedione, 1-(4-(1,1-dimethylethyl)phenyl)-3-(4-methoxyphenyl)-', 'AVOBENZONE (MART.)', 'AVOBENZONE [MART.]', 'AVOBENZONE (USP-RS)', 'AVOBENZONE [USP-RS]', '23644-60-2', 'Avobenzone (USAN:USP:INN)', 'DTXCID7024829', 'AVOBENZONE (USP IMPURITY)', 'AVOBENZONE [USP IMPURITY]', '1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propan-1,3-dione', 'AVOBENZONE (USP MONOGRAPH)', 'AVOBENZONE [USP MONOGRAPH]', '1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-1,3-propanedione', 'Parsol A', 'BMDBM cpd', 'SMR001562107', 'CAS-70356-09-1', 'butyl-methoxydibenzoylmethane', 'PONDSclarant b3', 'Ponds Clarant B3', 'Spectrum_001715', 'BF2AVB', 'PONDSVAO-B3', 'AVOBENZONE [MI]', 'SpecPlus_000764', 'Avobenzone (USP/INN)', 'AVOBENZONE [INN]', 'Spectrum2_001663', 'Spectrum3_000990', 'Spectrum4_001116', 'Spectrum5_001358', 'AVOBENZONE [HSDB]', 'AVOBENZONE [USAN]', 'Avobenzone(Parsol 1789)', 'AVOBENZONE [WHO-DD]', 'Anti-Dark Moisturizing Cream', 'Avobenzone (Parsol 1789)', 'SCHEMBL15650', 'BSPBio_002659', 'KBioGR_001592', 'KBioSS_002195', 'MLS002695918', 'MLS006010050', 'BIDD:ER0196', 'DivK1c_006860', 'SPECTRUM1504190', 'SPBio_001845', 'Avobenzone, analytical standard', 'AVOBENZONE [ORANGE BOOK]', 'CHEMBL1200522', 'KBio1_001804', 'KBio2_002195', 'KBio2_004763', 'KBio2_007331', 'KBio3_001879', 'CHEBI:134751', 'HMS1922F17', 'HMS2093C04', 'HMS3655C22', 'HMS3715F14', 'Pharmakon1600-01504190', 'HY-B0316', 'Tox21_111427', 'Tox21_202796', 'CCG-39080', 'LEADERS SUNBUDDY ALL OVER SUN', 'MFCD00210252', 'NSC758680', 's1904', '1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)-1,3-propanedi- one', '1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)propane-1,3-dione', 'AKOS015838120', 'Tox21_111427_1', 'AC-1682', 'DB09495', 'NCGC00095112-02', 'NCGC00095112-03', 'NCGC00095112-04', 'NCGC00095112-05', 'NCGC00260342-01', 'AS-12797', 'SBI-0052777.P002', 'BUTYL METHOXYDIBENZOYLMETHANE [INCI]', 'B3382', 'FT-0623334', 'NS00002639', 'SW219665-1', 'D03015', 'AB00053273_04', 'AB00053273_05', 'EN300-7406285', 'A836855', 'SR-05000001974', 'Q-200661', 'Q2775914', 'SR-05000001974-1', '1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-propane-1,3-dione', 'Avobenzone, United States Pharmacopeia (USP) Reference Standard', '1-(4-Methoxyphenyl)-3-(4-(tert)-butylphenyl)-1,3-propanedione', '1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)-1,3-propanedi-one', 'Avobenzone, Pharmaceutical Secondary Standard; Certified Reference Material', 'Avobenzone', 'Avobenzone', '70356-09-1']"	310.156895	3.821860000000002	positive	mcedrug	pluskal_fda_drugs_5005_O19_id
JZRWCGZRTZMZEH-UHFFFAOYSA-N	JZRWCGZRTZMZEH	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	thiamine	['thiamine', 'thiamin', 'vitamin B1', 'Aneurin', 'Antiberiberi factor', 'Thiamine ion', 'thiaminium', 'Betaxin', '70-16-6', 'thiamine(1+)', 'Biamine', 'thiamine(1+) ion', 'CHEBI:18385', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'Thiamine (Vit B1)', '3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM', '4ABT0J945J', 'VIB', 'THD', 'Thiaminum (INN-Latin)', 'Tiamina (INN-Spanish)', 'UNII-X66NSO3N35', 'CCRIS 5823', 'HSDB 220', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium', 'DTXSID2023648', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-', '[3H]thiamine', '[3H]-thiamine', 'Vitamin B 1', 'NSC36226', '[3H]vitamin B1', 'EINECS 200-425-3', 'vitaminum b1', '1sbr', '3rlb', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'ThOH', 'Vit B1', 'Thiamine HCL 100 mg', 'Prestwick0_000631', 'Prestwick1_000631', 'Prestwick2_000631', 'Prestwick3_000631', 'bmse000274', 'TimTec1_000613', 'CHEMBL1547', 'THIAMIN; VITAMIN B1', 'UNII-4ABT0J945J', 'SCHEMBL10075', 'BSPBio_000622', 'SPBio_002841', 'BPBio1_000686', 'DTXCID903648', 'GTPL4628', 'GTPL4629', 'SCHEMBL22129283', 'A11DA01', 'DTXSID50220251', 'JZRWCGZRTZMZEH-UHFFFAOYSA-N', 'BDBM50373877', 'AKOS000668650', 'DB00152', '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol', '3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'SMP1_000084', 'NCGC00017013-05', 'NCGC00017013-06', 'NCGC00188957-01', 'NCGC00188957-02', 'NS00002759', 'C00378', 'Q83187', '2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl)ethanol', 'thiamine nitrate', '532-43-4', 'THIAMINE MONONITRATE', 'Vitamin B1 nitrate', 'Vitamin B1 mononitrate', 'Aneurine mononitrate', 'Betabion mononitrate', 'Thiamine nitrate (salt)', 'thiamin mononitrate', 'Thiamine mononitrate [USP]', 'DTXSID4038762', 'Vitamin b1 (as thiamine nitrate)', 'MFCD00036330', '8K0I04919X', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, nitrate (salt)', 'Thiaminenitrate', 'Aneurine nitrate', 'Thiamine mononitrate (USP)', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;nitrate', '3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate', 'Vitamin B(sub 1) nitrate', 'Mononitrato de tiamina', 'EINECS 208-537-4', 'UNII-8K0I04919X', 'Thiamini mononitras', 'Vitanon (TN)', 'Thiamine nitrate, 95%', 'Thiamine Mononitrate,(S)', 'Thiamine nitrate (JP17)', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium nitrate', '3-(4-Amino-2-methylpyrimidyl-5-methyl)-4-methyl-5,beta-hydroxyethylthiazolium nitrate', 'SCHEMBL60971', 'Thiamine nitrate, AldrichCPR', 'THIAMINE NITRATE [JAN]', 'THIAMINE NITRATE [INCI]', 'CHEMBL2104496', 'DTXCID2018762', 'THIAMINE MONONITRATE [MI]', 'THIAMINE NITRATE [MART.]', 'UIERGBJEBXXIGO-UHFFFAOYSA-N', 'THIAMINE MONONITRATE [FCC]', 'HY-B2223', 'THIAMINE MONONITRATE [VANDF]', 'Tox21_302321', 'THIAMINE MONONITRATE [WHO-DD]', 'THIAMINE MONONITRATE [WHO-IP]', 'AKOS015918391', 'AKOS015961239', 'AKOS040740936', 'THIAMINE NITRATE [EP IMPURITY]', 'CS-7673', 'Thiamine mononitrate, >=98% (HPLC)', 'THIAMINE NITRATE [EP MONOGRAPH]', 'NCGC00255700-01', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m-ethylthiazolium nitrate (salt)', 'AC-13450', 'AS-15189', 'CAS-532-43-4', 'THIAMINE NITRATE (SALT) [WHO-IP]', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m-ethyl-, nitrate (salt)', 'THIAMINI MONONITRAS [WHO-IP LATIN]', 'THIAMINE MONONITRATE [USP MONOGRAPH]', 'FT-0657793', 'NS00080123', 'T0182', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)', 'D03277', 'E78994', 'A829473', '-5-(2-hydroxyethyl)-4-methylthiazol-3-ium nitrate', 'Q7783874', 'Thiamine mononitrate, British Pharmacopoeia (BP) Reference Standard', 'Thiamine nitrate, European Pharmacopoeia (EP) Reference Standard', 'Thiamine Nitrate, Pharmaceutical Secondary Standard; Certified Reference Material', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium nitrate', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, nitrate (1:1)', 'Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2hydroxyethyl)-4-m-ethyl-, nitrate (salt)', 'Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-,nitrate (salt)', 'thiamine', 'Thiamine nitrate', '532-43-4']	265.111759	0.00829	positive	mcedrug	pluskal_fda_drugs_5005_O19_id
SCKYRAXSEDYPSA-UHFFFAOYSA-N	SCKYRAXSEDYPSA	Cc1cc(=O)n(O)c(C2CCCCC2)c1	Cc1cc(=O)n(O)c(C2CCCCC2)c1	CICLOPIROX	['CICLOPIROX', '29342-05-0', 'Loprox', 'Penlac', 'HOE 296b', 'cyclopirox', 'Ciclopiroxum', 'Terit', 'HOE-296b', '2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-', 'Ciclopirox gel', 'Loprox cream', 'Ciclopiroxum [INN-Latin]', 'Loprox Gel', '6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone', '6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one', 'Ciclodan', 'CNL8', 'HOE296b', 'EINECS 249-577-2', 'UNII-19W019ZDRJ', 'Ciclopirox (Penlac)', '19W019ZDRJ', 'CHEBI:453011', 'Loprox (TN)', '2(1H)-Pyridone, 6-cyclohexyl-1-hydroxy-4-methyl-', 'DTXSID9048564', 'Ciclopirox [USAN:USP:INN:BAN]', '29342-05-0 (free)', 'Stieprox', 'Ciclopiroxum (INN-Latin)', 'Ciclopirox Olamin', 'Ciclopirox-Olamin', 'CICLOPIROX (MART.)', 'CICLOPIROX [MART.]', '6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one', 'CICLOPIROX (USP-RS)', 'CICLOPIROX [USP-RS]', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone', '6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one', 'CICLOPIROX (EP MONOGRAPH)', 'CICLOPIROX [EP MONOGRAPH]', 'CICLOPIROX (USP MONOGRAPH)', 'CICLOPIROX [USP MONOGRAPH]', 'Ciclopirox (USAN:USP:INN:BAN)', 'MLS002153867', 'Penlac (TN)', 'Ciclopirox (USP/INN)', 'SMR001233223', 'Ciclopirox; 6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one', 'CICLOPIROX [MI]', 'CICLOPIROX [INN]', 'Prestwick0_000541', 'Prestwick1_000541', 'Prestwick2_000541', 'Prestwick3_000541', 'Spectrum2_000146', 'Spectrum3_000351', 'Spectrum4_000288', 'Spectrum5_000747', 'CICLOPIROX [USAN]', 'CICLOPIROX [VANDF]', '6-cyclohexyl-1-hydroxy-4-methyl-pyridin-2-one', 'CHEMBL1413', 'CICLOPIROX [WHO-DD]', 'SCHEMBL34424', 'BSPBio_000581', 'BSPBio_002041', 'KBioGR_000816', '6-Cyclohexyl-1-hydroxy-4-methyl-2-(1H)-pyridone', 'cid_38911', 'BIDD:GT0080', '(6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone)', 'SPBio_000252', 'SPBio_002502', 'BPBio1_000641', 'CICLOPIROX [ORANGE BOOK]', 'Ciclopirox, >=98% (HPLC)', 'DTXCID2028193', 'BDBM66087', 'GTPL11349', 'KBio3_001261', '6-CYCLOHEXYL-1-HYDROXY-4-METHYL-1H-PYRIDIN-2-ONE', 'D01AE14', 'G01AX12', 'HMS3656I12', 'BCP28530', 'HY-B0450', 'MFCD00599441', 's2528', 'AKOS015895717', 'AB06517', 'CCG-266632', 'DB01188', 'KS-5085', 'NCGC00017112-04', 'NCGC00017112-05', 'NCGC00017112-06', 'NCGC00017112-08', 'NCGC00017112-11', 'NCGC00178850-01', 'NCGC00178850-02', 'AC-24195', 'SBI-0206690.P002', 'HOE 296; HOE-296;Ciclopiroxum; Penlac', '1-hydroxy-4-methyl-6-cyclohexyl-2-pyridone', 'NS00010120', 'SW196923-5', '6-cyclohexyl-1-hydroxy-4-methyl-2-pyridinone', 'D03488', 'EN300-197928', 'AB00053438_09', 'AB00053438_10', 'AB00053438_11', 'A819878', 'Q419468', 'SR-05000001589-5', 'W-106995', '6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone #', 'BRD-K13044802-213-04-1', 'BRD-K13044802-213-09-0', 'Z1509504366', '2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-pyridone', 'Ciclopirox, European Pharmacopoeia (EP) Reference Standard', '2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-pyridinone', '2-azanylethanol;6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one', 'Ciclopirox, United States Pharmacopeia (USP) Reference Standard', 'CICLOPIROX', 'Ciclopirox', '29342-05-0']	207.125929	3.232190000000002	positive	mcedrug	pluskal_fda_drugs_5005_O19_id
AEQDJSLRWYMAQI-KRWDZBQOSA-N	AEQDJSLRWYMAQI	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21	Rotundine	['Rotundine', 'tetrahydropalmatine', 'l-Tetrahydropalmatine', '483-14-7', '(-)-Tetrahydropalmatine', 'Gindarine', 'Caseanine', 'Hyndarine', '(S)-Tetrahydropalmatine', '(-)-Corydalis B', 'levo-tetrahydropalmatine', '(-)-rotundine', '(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline', 'Tetrahydropalmatine, l-', '(S)-2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline', 'Tetrahydropalmatine, (-)-', '(S)-(-)-tetrahydropalmatine', 'CHEBI:16563', '3X69CO5I79', '2,3,9,10-tetramethoxy-13aalpha-berbine', 'Hyndarin', '(-)-Corydalis', '5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine', 'ROTUNDINUM', '(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline', 'Tetrahydropalmatine, dl-', 'NSC36363', 'Berbine, 2,3,9,10-tetramethoxy-', '(-)-S-Tetrahydropalmatine', 'UNII-3X69CO5I79', '2,3,9,10-tetramethoxyberbine', '13a-alpha-Berbine, 2,3,9,10-tetramethoxy-', '(-)-2,3,9,10-Tetramethoxyberbine', '(-)-Tetrahydropalmatine;L-Tetrahydropalmatine', 'Tetrahydropalmatine l-form', '(S)-5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo(a,g)quinolizine', '6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-', 'SCHEMBL230850', 'CHEMBL487182', 'DTXSID701020650', 'HMS3656M19', 'HMS3884J17', 'HY-N0096', 'TETRAHYDROPALMATINE [WHO-DD]', 'BDBM50424077', 's2437', 'AKOS000277105', 'AC-8007', 'CCG-268100', 'CS-8092', 'DB12093', 'TETRAHYDROPALMATINE L-FORM [MI]', '6H-dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (13aS)-', 'NCGC00346591-01', 'AC-16039', 'AS-17459', 'AS-82762', '(-)-Tetrahydropalmatine, >=98% (HPLC)', 'NS00071603', 'SW219613-1', 'T3311', 'C02890', 'A913918', 'Q-100022', 'Q-100371', 'Q7706555', '(13aS)-2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine', '(S)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline', '2-(2,3-Dimethoxy-benzyl)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline', '5,8,13,13a(S)-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine', '5,8,13,13A-TETRAHYDRO-(S)-2,3,9,10-TETRAMETHOXY-6H-DIBENZO(A,G)QUINOLIZINE', 'InChI=1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s', 'Rotundine', 'Rotundine', '483-14-7']	355.178358	1.30802	positive	mcedrug	pluskal_fda_drugs_5005_O19_id
XDAOLTSRNUSPPH-XMMPIXPASA-N	XDAOLTSRNUSPPH	CC1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1	C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1	Delamanid	['Delamanid', '681492-22-8', 'OPC-67683', 'deltyba', 'Delamanid (OPC-67683)', 'OPC 67683', '(R)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)phenoxy)methyl)-2,3-dihydroimidazo[2,1-b]oxazole', '8OOT6M1PC7', 'MMV688262', '(2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole', '(2R)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1- yl)phenoxy)methyl)-2,3-dihydroimidazo(2,1-b)oxazole', 'Imidazo(2,1-b)oxazole, 2,3-dihydro-2-methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)-1-piperidinyl)phenoxy)methyl)-, (2R)-', '(2R)-2,3-Dihydro-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl]phenoxy]methyl]imidazo[2,1-b]oxazole', '(2R)-2-Methyl-6-nitro-2-[(4-{4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl}phenoxy)methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole', '(R)-2-methyl-6-nitro-2-{4-[4-(4-trifluoromethoxyphenoxy)piperidin-1-yl]phenoxymethyl}-2,3-dihydroimidazo[2,1-b]oxazole', 'Delamanid [USAN]', 'UNII-8OOT6M1PC7', '(2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazole', '(R)-2-methyl-6-nitro-2-(4-[4-(4-trifluoromethoxyphenoxy)piperidin-1-yl]phenoxymethyl}-2,3-dihydroimidazo[2,1-b]oxazole', 'Deltyba (TN)', 'DELAMANID [INN]', 'DELAMANID [JAN]', 'DELAMANID [MI]', 'Delamanid (JAN/USAN)', 'DELAMANID [WHO-DD]', 'OPC-67683; Delamanid', 'SCHEMBL57791', 'Delamanid [USAN:INN:JAN]', 'CHEMBL218650', 'GTPL12876', 'DTXSID60218326', 'C25H25F3N4O6', 'CHEBI:134742', 'BCP07838', 'EX-A2414', 'OPC67683', 'BDBM50592580', 'MFCD18251539', 'NSC794689', 's5007', 'AKOS025289781', 'CCG-269934', 'CS-5866', 'DB11637', 'NSC-794689', 'SB14863', 'NCGC00348214-01', 'AC-35849', 'AS-56105', 'Delamanid; OPC 67683; OPC67683', 'HY-10846', 'NS00072495', 'D09785', 'A856044', 'EN300-20602812', 'Q15408413', '(2R)-2-METHYL-6-NITRO-2-((4-(4-(4-(TRIFLUOROMETHOXY)PHENOXY)PIPERIDIN-1-YL)PHENOXY)METHYL)-2,3-DIHYDROIMIDAZO(2,1-B)(1,3)OXAZOLE', '[(2R)-2-methyl-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazol-6-yl]azinic acid', '1-(4-{[(2R)-2-methyl-6-nitro-2H,3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy}phenyl)-4-[4-(trifluoromethoxy)phenoxy]piperidine', '2-Methyl-6-nitro-2-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-2,3-dihydroimidazo[2,1-b]oxazole, (2R)-', 'Delamanid', 'Delamanid', '681492-22-8']	534.172619	2.3569400000000007	both	mcedrug	pluskal_fda_drugs_5005_O20_id
AEQDJSLRWYMAQI-UHFFFAOYSA-N	AEQDJSLRWYMAQI	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21	tetrahydropalmatine	['tetrahydropalmatine', '2934-97-6', '10097-84-4', 'DL-Tetrahydropalmatine', 'ROTUNDINUM', 'corydalis B', 'Hyndarin', 'Tetrahydropalmatine, (+/-)-', 'CHEMBL187892', '78F8583LNQ', '2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline', '6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-', 'MFCD03265591', '2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline', '6H-Dibenzo[a,g]quinolizine,5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-', '2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline', 'GNF-Pf-3943', 'Tetrahydropalmatine, dl-', '(+-)-Corydalis B', 'Sodiumgluconate', 'UNII-78F8583LNQ', '5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine', '(-)-Tetrahydropalmatine;L-Tetrahydropalmatine', 'Spectrum_001554', 'SpecPlus_000956', 'Spectrum2_000736', 'Spectrum3_001650', 'Spectrum4_001749', 'Spectrum5_000578', 'Tetrahydropalmatine ,(S)', '(.+/-.)-Corydalis B', 'Oprea1_616043', 'Oprea1_801288', 'BSPBio_003379', 'KBioGR_002198', 'KBioSS_002034', 'MLS006011812', 'DivK1c_007052', 'SCHEMBL230849', 'SPECTRUM1504178', 'SPBio_000692', '(.+/-.)-Tetrahydropalmatine', 'MEGxp0_000623', 'ACon1_002069', 'CHEBI:91709', 'KBio1_001996', 'KBio2_002034', 'KBio2_004602', 'KBio2_007170', 'KBio3_002599', 'DTXSID20864207', 'HMS3428E01', 'HMS3886C12', 'BCP13567', 'HY-N0300', 'BDBM50170666', 'CCG-40142', 'MFCD00214191', 's5559', 'AKOS000276804', 'AKOS016186982', 'FD10012', 'SDCCGMLS-0015237.P002', '6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (+-)-', 'NCGC00073008-02', 'NCGC00073008-03', 'NCGC00073008-04', 'NCGC00095840-01', 'NCGC00095840-02', 'NCGC00095840-03', '1ST10243', 'AS-12924', 'SMR004703491', 'SY108222', 'T3650', 'A19519', 'AB00053100-09', 'A819879', 'Berbine, 2,3,9,10-tetramethoxy-, (.+/-.)-', 'BRD-A43940795-001-02-8', 'BRD-A43940795-001-03-6', 'Q27163527', '3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene', '5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H- dibenzo[a,g]quinolizine', '2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline', '2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;Rotundine', '6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (.+/-.)-', 'Tetrahydropalmatine hydrochloride', '6024-85-7', 'dl-Tetrahydropalmatine hydrochloride', 'Tetrahydropalmatine HCl', 'Tetrahydropalmatine (hydrochloride)', '2506-20-9', 'Tetrahydropalmaline chloride', 'DL-Tetrahydropalmatine (hydrochloride)', 'NSC-132057', 'NSC-209411', '(+/-)-tetrahydropalmatine hydrochloride', '2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;hydrochloride', 'Tetrahydropalmatine hydrochloride, (+/-)-', '2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline hydrochloride', 'SMR000008833', '4AA8F911N9', 'WLN: T D6 B666 KN&TT&J GO1 HO1 PO1 QO1 &GH', 'D-Tetrahydropalmatine hydrochloride', 'MLS000029596', 'NSC-132058', '2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline hydrochloride', 'MLS002535962', 'SCHEMBL3502167', 'CHEMBL1412574', 'HY-N0300A', 'Palmatine, hydrochloride, (+)-', 'MGSZZQQRTPWMEI-UHFFFAOYSA-N', 'EX-A6787', 'NSC132057', 'NSC132058', 'NSC209411', 's3854', 'Palmatine, hydrochloride, (.+-.)-', 'TETRAHYDROPALMATINE HCL [INCI]', 'AKOS024399264', 'AC-8031', 'CCG-268548', '(D,L)-Tetrahydropalmatine hydrochloride', 'LS-14900', 'CS-0018322', 'Berbine,3,9,10-tetramethoxy-, hydrochloride', 'C16053', 'A832652', 'Berbine,3,9,10-tetramethoxy-, hydrochloride, (+)-', 'Q27259340', 'TETRAHYDROPALMATINE DL-FORM HYDROCHLORIDE [MI]', '13a.beta.-Berbine,3,9,10-tetramethoxy-, hydrochloride', 'Berbine,3,9,10-tetramethoxy-, hydrochloride, (.+-.)-', 'BERBINE, 2,3,9,10-TETRAMETHOXY-, HYDROCHLORIDE, (+/-)-', '6H-Dibenzo[a, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride', '6H-Dibenzo[a, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride, (.+-.)-', '6H-Dibenzo[a, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride, (R)-', '2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline hydrochloride', '6H-DIBENZO(A,G)QUINOLIZINE, 5,8,13,13A-TETRAHYDRO-2,3,9,10-TETRAMETHOXY-, HYDROCHLORIDE (1:1)', 'tetrahydropalmatine', 'Tetrahydropalmatine (hydrochloride)', '6024-85-7']	355.178358	1.30802	positive	mcedrug	pluskal_fda_drugs_5005_O20_id
RPLCPCMSCLEKRS-BPIQYHPVSA-N	RPLCPCMSCLEKRS	C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC	DESOGESTREL	['DESOGESTREL', '54024-22-5', 'Cerazette', 'desogen', 'Desogestrelum', 'Org-2969', 'Mircette', 'ORG 2969', 'Desogestrelum [INN-Latin]', '13-Ethyl-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol', '(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol', 'CHEBI:4453', 'DTXSID6022898', '81K9V7M3A3', 'NCGC00167449-01', '13-ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17alpha-ol', 'HSDB 3593', 'SR-01000883959', 'EINECS 258-929-4', 'Desogestrel (USAN/INN)', 'UNII-81K9V7M3A3', 'Desogestrel [USAN:INN:BAN]', '18,19-Dinorpregn-4-en-20-yn-17-ol, 13-ethyl-11-methylene-, (17.alpha.)-', 'MFCD00869346', 'Desogestrel 100 microg/mL in Acetonitrile', 'DESOGESTREL [MI]', 'DESOGESTREL [INN]', 'DESOGESTREL [JAN]', 'DESOGESTREL [HSDB]', 'DESOGESTREL [USAN]', '18,19-Dinorpregn-4-en-20-yn-17-ol, 13-ethyl-11-methylene-, (17alpha)-', 'DESOGESTREL [VANDF]', 'CHEMBL1533', 'DESOGESTREL [MART.]', 'SCHEMBL41341', 'DESOGESTREL [USP-RS]', 'DESOGESTREL [WHO-DD]', 'DTXCID702898', 'GTPL7065', 'DESOGESTREL [ORANGE BOOK]', 'RPLCPCMSCLEKRS-BPIQYHPVSA-N', '17alpha-ethynyl-11-methylidene-18a-homo-estr-4-en-17beta-ol', 'DESOGESTREL [EP MONOGRAPH]', 'DESOGESTREL [USP MONOGRAPH]', 'KARIVA COMPONENT DESOGESTREL', 'VOLNEA COMPONENT DESOGESTREL', 'BCP18794', 'BEKYREE COMPONENT DESOGESTREL', 'DESOGEN COMPONENT DESOGESTREL', 'ENSKYCE COMPONENT DESOGESTREL', 'PIMTREA COMPONENT DESOGESTREL', 'VELIVET COMPONENT DESOGESTREL', 'VIORELE COMPONENT DESOGESTREL', 'Tox21_112453', 'AC-308', 'BDBM50423510', 'CYCLESSA COMPONENT DESOGESTREL', 'ISIBLOOM COMPONENT DESOGESTREL', 'LMST02030104', 'MIRCETTE COMPONENT DESOGESTREL', 's4638', '(17alpha)-13-Ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17-ol', 'AKOS015963198', 'DESOGESTREL COMPONENT OF KARIVA', 'CCG-267585', 'CS-3686', 'DB00304', 'DESOGESTREL COMPONENT OF DESOGEN', 'DESOGESTREL COMPONENT OF VELIVET', 'ORTHO-CEPT COMPONENT DESOGESTREL', 'DESOGESTREL COMPONENT OF CYCLESSA', 'DESOGESTREL COMPONENT OF MIRCETTE', 'AS-13022', 'HY-12516', 'DESOGESTREL COMPONENT OF ORTHO-CEPT', 'CAS-54024-22-5', 'D4163', 'NS00003854', 'C07629', 'C15951', 'D02367', 'Desogestrel, VETRANAL(TM), analytical standard', 'EN300-23839418', 'Q415304', 'J-520217', 'SR-01000883959-1', 'SR-01000883959-2', '17alpha-ethynyl-13beta-ethyl-11-methylene-4-gonen-17-ol', 'Desogestrel, British Pharmacopoeia (BP) Reference Standard', 'Desogestrel, European Pharmacopoeia (EP) Reference Standard', '13-ethyl-11-methylene-18,19-dinor-17a-pregn-4-en-20-yn-17-ol', 'Desogestrel, United States Pharmacopeia (USP) Reference Standard', 'Desogestrel, Pharmaceutical Secondary Standard; Certified Reference Material', 'Desogestrel for system suitability, European Pharmacopoeia (EP) Reference Standard', '(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol', 'DESOGESTREL', 'Desogestrel', '54024-22-5']	310.229666	4.869700000000004	missing	mcedrug	pluskal_fda_drugs_5005_O20_id
FGQFOYHRJSUHMR-UHFFFAOYSA-N	FGQFOYHRJSUHMR	O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12	O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12	LESINURAD	['LESINURAD', '878672-00-5', 'RDEA594', 'RDEA 594', 'Zurampic', 'RDEA-594', '2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', 'UNII-09ERP08I3W', 'Lesinurad free acid', '(+)-Lesinurad', '(-)-Lesinurad', '09ERP08I3W', 'Lesinurad, (+)-', 'Lesinurad, (-)-', 'Lesinurad, (4R)-', 'Lesinurad, (4S)-', 'Lesinurad (RDEA594', 'Q59CAT99RS', '2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid', 'CHEBI:90929', 'DUZALLO COMPONENT LESINURAD', '73WY698HZ7', '878672-00-5 (free acid)', '2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]thio]acetic acid', '2-(5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-{[5-broMo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid', 'Acetic acid, 2-((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', '1890222-26-0', '{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid', '2-(((4R)-5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', '2-(((4S)-5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid', '1890222-25-9', 'Acetic acid, 2-(((4R)-5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', 'Acetic acid, 2-(((4S)-5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)-', 'Lesinurad [USAN]', 'Lesinurad [USAN:INN]', 'lesinuradum', 'C17H14BrN3O2S', '((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid', 'Zurampic (TN)', '2-((5-BROMO-4-(4-CYCLOPROPYLNAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)ACETIC ACID', 'LESINURAD [INN]', 'LESINURAD [MI]', 'Lesinurad (USAN/INN)', 'Lesinurad (RDEA594)', 'UNII-Q59CAT99RS', 'LESINURAD [WHO-DD]', 'SCHEMBL842962', 'UNII-73WY698HZ7', 'GTPL7673', 'LESINURAD [ORANGE BOOK]', 'CHEMBL2105720', 'Lesinurad, >=98% (HPLC)', 'BDBM37953', 'M04AB05', 'FGQFOYHRJSUHMR-UHFFFAOYSA-N', 'DTXSID201026091', 'HMS3874M03', 'AMY27876', 'BCP06435', 'EX-A1289', 'US10093631, Compound Lesinurad', 'MFCD22572730', 's4640', 'AKOS027327368', 'CCG-268685', 'CS-1389', 'DB11560', 'SB16705', 'AC-29310', 'AS-56014', 'HY-15258', 'RDEA 594;RDEA-594;RDEA594', 'FT-0776044', 'NS00072999', 'D09921', 'EN300-7399813', 'A857828', 'Q21820633', '((5-bromo-4-(4-cyclopropyl-1-naphthyl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid', '(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid', '2-[[5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-acetic acid', '2-((5-BROMO-4-(4-CYCLOPROPYLNAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-3- YL)SULFANYL)ACETIC ACID', '2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-\\ 3-yl]sulfanyl}acetic acid', 'RDEA 594;sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate', 'LESINURAD', 'Lesinurad', '878672-00-5']	402.99901	3.4559500000000023	both	mcedrug	pluskal_fda_drugs_5005_O20_id
YTLQFZVCLXFFRK-UHFFFAOYSA-N	YTLQFZVCLXFFRK	c1ccc(Cc2nc3ccccc3[nH]2)cc1	c1ccc(Cc2nc3ccccc3[nH]2)cc1	Bendazol	['Bendazol', '621-72-7', '2-Benzylbenzimidazole', '2-Benzyl-1H-benzimidazole', 'Dibazol', '2-Benzyl-1H-benzo[d]imidazole', '2-Benzyl-1H-benzoimidazole', 'Dibazole', 'Bendazole', 'Tromasedan', 'Dibasol', '2-Benzylbenziminazole', 'Bendazol [INN:DCF]', '2-Benzyl-1H-1,3-Benzodiazole', 'BENZIMIDAZOLE, 2-BENZYL-', '2-(Phenylmethyl)-1H-benzimidazole', '1H-Benzimidazole, 2-(phenylmethyl)-', 'NSC 60020', 'NSC-60020', '26601THN1D', 'Bendazol (INN)', 'NSC631632', 'BENDAZOL [INN]', 'Bendazolo [DCIT]', 'Bendazolum', 'Bendazolo', 'Bendazolum [INN-Latin]', 'SMR000514120', 'EINECS 210-703-6', 'BRN 0159495', 'UNII-26601THN1D', 'Dibazol (TN)', 'Enamine_004617', 'BENDAZOL [MI]', 'BENDAZOL [WHO-DD]', 'Bendazol Hydrochloride,(S)', 'Oprea1_667015', 'Oprea1_810669', '5-23-08-00498 (Beilstein Handbook Reference)', 'MLS001212883', 'MLS001240258', '2-Benzyl-1H-benzimidazole #', 'Bendazol;2-Benzylbenzimidazole', 'SCHEMBL309393', 'CHEMBL355063', 'DTXSID80211157', 'CHEBI:134876', 'HMS1407B19', 'HMS2234P09', 'HMS3373C18', '2-BENZYLBENZIMIDAZOLE,TECH.', 'BCP22654', 'HY-B2141', 'NSC60020', 'BDBM50404901', 'MFCD00022680', 's3589', 'AKOS000275564', 'CS-8010', 'DS-3426', 'NSC-631632', 'NCGC00245123-01', 'AC-16125', 'AC-32030', 'BB 0241942', 'FT-0632604', 'NS00034949', 'EN300-04389', 'D07504', 'AB00277645-07', 'A833626', 'AF-615/00098050', 'SR-01000787186', 'Q-200678', 'Q4083689', 'SR-01000787186-3', 'BRD-K60379054-001-07-0', 'Z55692912', 'F0037-5472', 'Bendazol', 'Bendazol', '621-72-7']	208.100048	2.6158600000000005	both	mcedrug	pluskal_fda_drugs_5005_O20_id
CEMAWMOMDPGJMB-UHFFFAOYSA-N	CEMAWMOMDPGJMB	C=CCOc1ccccc1OCC(O)CNC(C)C	C=CCOc1ccccc1OCC(O)CNC(C)C	oxprenolol	['oxprenolol', '6452-71-7', 'dl-Oxprenolol', 'Coretal', '(+-)-Oxprenolol', 'Osprenololo [DCIT]', 'Oxprenololum', 'Oxprenololum [INN-Latin]', '1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)-2-propanol', '1-(Isopropylamino)-2-hydroxy-3-(o-(allyloxy)phenoxy)propane', 'Oxprenolol (INN)', '(1)-1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol', '(+/-)-oxprenolol', '1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol', 'CHEMBL546', '1-((1-Methylethyl)amino)-3-(2-(2-propenyloxy)phenoxy)-2-propanol', '2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyloxy)phenoxy]-', '519MXN9YZR', '2-Propanol, 1-(2-allyloxyphenoxy)-3-(isopropylamino)-', '2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyloxy)phenoxy)-', 'Osprenololo', 'Trasacor', 'OXPRENOLOL [INN]', '1-[(1-Methylethyl)amino]-3-[2-(2-propenyloxy)phenoxy]-2-propanol', 'Oxprenolol [INN:BAN]', 'Oxprenolol, dl-', '1-(2-Allyloxy-phenoxy)-3-isopropylamino-propan-2-ol', '(+)-1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol', '1-(Isopropylamino)-2-hydroxy-3-[o-(allyloxy)phenoxy]propane', '{2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}(propan-2-yl)amine', '1-[2-(prop-2-en-1-yloxy)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol', 'Oxprenolol (TN)', 'Trasicor 80', 'CCRIS 4201', 'EINECS 229-257-9', 'EINECS 245-359-6', 'Coretal (*hydrochloride*)', 'Laracor (*hydrochloride*)', 'UNII-519MXN9YZR', 'Trasacor (*hydrochloride*)', 'Trasicor (*hydrochloride*)', 'Slow-Pren (*hydrochloride*)', '()-Oxprenolol', '1-[2-(Allyloxy)phenoxy]-3-(isopropylamino)-2-propanol', 'Oxprenolol Ba 39089 (*hydrochloride*)', 'OXPRENOLOL [MI]', 'Prestwick0_001057', 'Prestwick1_001057', 'Prestwick2_001057', 'Prestwick3_001057', 'OXPRENOLOL [WHO-DD]', 'SCHEMBL16310', 'BSPBio_001014', 'SPBio_002937', 'BPBio1_001116', 'GTPL7255', 'DTXSID1043835', 'CHEBI:91704', 'HY-B1486A', 'BDBM50240370', 'DB01580', 'AB00514712', 'CS-0013720', 'NS00000536', 'D08318', 'AB00514712_07', 'EN300-18552821', 'L013416', 'Q425963', '1-(2-allyloxyphenoxy)-3-(iso-propylamino)-2-propanol', '1-(2-allyloxyphenoxy)-3-(isopropylamino)propan-2-ol', 'BRD-A43671941-003-03-6', '1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol', '1-[2-(Allyloxy)phenoxy]-3-(isopropylamino)-2-propanol #', '1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)-2-propanol', '2-PROPANOL, 1-(O-ALLYLOXYPHENOXY)-3-ISOPROPYLAMINO-', '1-(2-Allyloxy-phenoxy)-3-isopropylamino-propan-2-ol (Oxprenolol)', '1-(2-Allyloxy-phenoxy)-3-isopropylamino-propan-2-ol(oxprenolol)', '2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyloxy)phenoxy]-, (+/-)', 'Oxprenolol (hydrochloride)', '6452-73-9', 'oxprenolol', 'Oxprenolol (hydrochloride)', '6452-73-9']	265.167794	1.06428	positive	mcedrug	pluskal_fda_drugs_5005_O20_id
SBNPWPIBESPSIF-MHWMIDJBSA-N	SBNPWPIBESPSIF	CC(=O)NC(Cc1cc2ccccc2cc1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cnccc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(N)=O	CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	Cetrorelix (Acetate)	['Cetrorelix (Acetate)', '145672-81-7', 'Cetrorelix (Acetate)', 'Cetrorelix (Acetate)', '145672-81-7']	1429.669818	-1.615800000000018	both	mcedrug	pluskal_fda_drugs_5005_O20_id
FBOZXECLQNJBKD-ZDUSSCGKSA-N	FBOZXECLQNJBKD	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	methotrexate	['methotrexate', '59-05-2', 'Amethopterin', 'Rheumatrex', 'Methylaminopterin', 'Metatrexan', 'Hdmtx', 'Abitrexate', 'Trexall', 'Mexate', 'Ledertrexate', 'Methylaminopterinum', 'Methotrexatum', 'Antifolan', '(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid', 'MTX', '4-Amino-10-methylfolic acid', 'Amethopterine', 'Metotrexato', 'Emtexate', 'Maxtrex', 'Rasuvo', 'Methotrexate hydrate', 'A-Methopterin', 'L-Amethopterin', 'A-Methpterin', 'Amethopterin L-', 'Folex-Pfs', 'Methotrexat-Ebewe', 'NSC-740', 'Methotrexate, L-', 'N-Bismethylpteroylglutamic acid', 'Farmitrexat', 'Medsatrexate', 'Methoblastin', 'Methotextrate', 'Methotrexat', 'Metotressato', 'Brimexate', 'Emthexat', 'Emthexate', 'Fauldexato', 'Lantarel', 'Lumexon', 'Metrotex', 'Novatrex', 'Otrexup', 'Tremetex', 'Trexeron', 'Trixilem', 'Texate', 'Metex', 'Mexate-Aq', 'NCI-C04671', 'CL-14377', 'Folex', '133073-73-1', 'Methotrexate Lpf', 'CCRIS 1109', 'Nordimet', 'Xatmep', 'EMT 25,299', '4-Aminomethylpteroylglutamic acid', 'HSDB 3123', 'NSC 740', 'CL 14377', 'UNII-YL5FZ2Y5U1', 'Methotrexatum [INN-Latin]', 'Metotrexato [INN-Spanish]', 'EINECS 200-413-8', 'YL5FZ2Y5U1', 'R 9985', 'JYLAMVO', 'REDITREX', 'NSC740', 'DTXSID4020822', 'CHEBI:44185', 'AI3-25299', 'TCMDC-125858', 'X 133', '4-Amino-N(sup 10)-methylpteroylglutamic acid', 'ADX-2191', 'MPI-2505', 'WR-19039', 'CHEMBL34259', 'DTXCID80822', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid', 'R-9985', 'Kyselina 4-amino-N(sup 10)-methylpteroylglutamova', 'N-(p-(((2,4-Diamino-6-pteridyl)methyl)methylamino)benzoyl)glutamic acid', 'L-(+)-N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)glutamic acid', 'N-(4-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamicacid', 'N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid', 'N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-(+)-glutamic acid', 'N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid', 'CL14377', 'Methotrexate [USAN:USP:INN:BAN:JAN]', 'NCGC00025060-04', '4-amino-N(10)-methylpteroylglutamic acid', 'MFCD00150847', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova', 'METHOTREXATE (IARC)', 'METHOTREXATE [IARC]', 'Methotrexatum (INN-Latin)', 'Metotrexato (INN-Spanish)', '(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid', 'Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-', 'METHOTREXATE (MART.)', 'METHOTREXATE [MART.]', 'METHOTREXATE (USP-RS)', 'METHOTREXATE [USP-RS]', 'Metotressato [DCIT]', 'Methotrexate, d-', 'METHOTREXATE (EP MONOGRAPH)', 'METHOTREXATE (USP IMPURITY)', 'METHOTREXATE [EP MONOGRAPH]', 'METHOTREXATE [USP IMPURITY]', 'METHOTREXATE (USP MONOGRAPH)', 'METHOTREXATE [USP MONOGRAPH]', 'MLS001401431', '[3H]methotrexate', 'Methotrexate (hydrate)', 'Methotrexate (USAN:USP:INN:BAN:JAN)', 'SMR000112001', '[3H]-methotrexate', 'folic acid antagonist', '4-Amino-10-methylfolic acid hydrate', 'SR-01000075682', 'SMR000449324', 'TCMDC-125488', 'Metolate', 'Antifolan hydrate', 'Intradose-MTX', 'MTX hydrate', '1dhi', '1dhj', '2drc', '4ocx', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid', 'CAS-59-05-2', 'Prestwick_322', 'Otrexup (TN)', 'Xatmep (TN)', 'L-METHOTREXATE', 'WR19039', 'OTREXUP PFS', 'Kyselina 4-amino-N(sup 10)-methylpteroylglutamova [Czech]', 'Methylaminopterin; MTX', 'DL-Amethopterin hydrate', 'Spectrum_001836', 'Tocris-1230', '4kn0', 'Methylaminopterin hydrate', 'Prestwick0_000135', 'Prestwick1_000135', 'Prestwick2_000135', 'Spectrum2_001077', 'Spectrum3_000497', 'Spectrum4_000616', 'Spectrum5_000958', 'Abitrexate (Methotrexate)', 'METHOTREXATE [MI]', 'METHOTREXATE [INN]', 'METHOTREXATE [JAN]', 'METHOTREXATE [HSDB]', 'METHOTREXATE [INCI]', 'METHOTREXATE [USAN]', 'NCIMech_000767', 'SCHEMBL3711', 'Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova [Czech]', 'METHOTREXATE [VANDF]', 'BIDD:PXR0175', 'Lopac0_000020', 'KBioGR_001172', 'KBioSS_002341', 'Methotrexate Methylaminopterin', 'MLS000049968', 'MLS002154208', 'DivK1c_000114', 'METHOTREXATE [WHO-DD]', 'METHOTREXATE [WHO-IP]', 'SPBio_001094', 'SPBio_002149', 'Amethopterin (hydrate); CL14377 (hydrate); WR19039 (hydrate)', 'AMY235', 'cid_126941', 'cid_165528', 'GTPL4674', 'GTPL4815', 'SCHEMBL12421860', 'SCHEMBL23111732', 'BDBM18050', 'BDBM66082', 'HMS500F16', 'KBio1_000114', 'KBio2_002338', 'KBio2_004906', 'KBio2_007474', 'KBio3_001493', 'Methotrexate (JP17/USP/INN)', 'L01BA01', 'L04AX03', 'FBOZXECLQNJBKD-ZDUSSCGKSA-N', 'g301', 'NINDS_000114', 'Bio1_000486', 'Bio1_000975', 'Bio1_001464', 'HMS1568K12', 'HMS2095K12', 'HMS2233O18', 'HMS3260C21', 'HMS3414L09', 'HMS3678L07', 'HMS3712K12', 'METHOTREXATE [ORANGE BOOK]', 'APC-2002', 'BCP13701', 'GLUTAMIC ACID, N-(P-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-, L-(+)-', 'MPI-5004', 'Tox21_110944', 'Tox21_300269', 'Tox21_500020', 'CCG-35800', 'EMT-25299', 'METHOTREXATUM [WHO-IP LATIN]', 'MFCD00064370', 's1210', '(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid', 'AKOS016340329', 'Tox21_110944_1', 'CS-1732', 'DB00563', 'KS-5093', 'LP00020', 'SDCCGSBI-0050009.P003', 'IDI1_000114', 'SMP2_000020', '(methyl)amino)benzamido)pentanedioic acid', 'NCGC00025060-01', 'NCGC00025060-02', 'NCGC00025060-03', 'NCGC00025060-05', 'NCGC00025060-06', 'NCGC00025060-07', 'NCGC00025060-08', 'NCGC00025060-09', 'NCGC00025060-10', 'NCGC00025060-11', 'NCGC00025060-12', 'NCGC00025060-13', 'NCGC00025060-15', 'NCGC00025060-16', 'NCGC00254216-01', 'NCGC00260705-01', 'HY-14519', 'EU-0100020', 'G-301', 'NS00098764', 'SW198601-3', 'Methotrexate 1.0 mg/ml in Dimethyl Sulfoxide', 'C01937', 'D00142', 'EN300-119523', 'DL-4-Amino-N10-methylpteroylglutamic acid hydrate', 'Q422232', 'SR-01000597411', 'W-60383', '(S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)', 'Q-201366', 'SR-01000075682-1', 'SR-01000075682-2', 'SR-01000075682-6', 'SR-01000597411-1', 'W-105347', 'BRD-K59456551-001-09-3', 'BRD-K59456551-001-11-9', 'Methotrexate (1.0mg/mL in Methanol with 0.1N NaOH)', 'WLN: T66 BN DN GN JNJ CZ EZ H1N1&R DVMYVQ2VQ', 'Z1521553982', '4-AMINO-4-DEOXY-N(SUP 10)-METHYLPTEROYLGLUTAMATE', 'N,N,N,N-ETHYLENEDIAMINETETRA(METHYLENEPHOSPHONICACID)', 'Methotrexate, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate, United States Pharmacopeia (USP) Reference Standard', 'Glutamic acid,4-diamino-6-pteridinyl)methyl] methylamino]benzoyl]-, L-(+)-', 'L-Glutamic acid,4-diamino-6-pteridinyl)methyl]- methylamino]benzoyl]-', '(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)-(methyl)amino)benzamido)pentanedioic acid', 'GLUTAMIC ACID, N-(P-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-,L', 'L-Glutamic acid,N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-,hydrate(9ci)', 'Methotrexate for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Methotrexate, Pharmaceutical Secondary Standard; Certified Reference Material', 'N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid', 'N-[4-[[(2,4-Diamino-6-pteridinyl)methyl] methylamino]benzoyl]-L-glutamic acid', '(2S)-2-((4-(((2,4-DIAMINOPTERIDIN-6-YL)METHYL)(METHYL)AMINO)BENZOYL)AMINO)PENTANEDIOIC ACID', '(2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid;hydrate', '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid;hydrate', '(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid;hydrate', '102613-64-9', 'Methotrexate (disodium)', '7413-34-5', 'methotrexate', 'Methotrexate (disodium)', '7413-34-5']	454.171316	-1.4112699999999951	both	mcedrug	pluskal_fda_drugs_5005_O20_id
DUFQTFJKDHAGSC-UHFFFAOYSA-N	DUFQTFJKDHAGSC	CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3c(Cl)cc(cc3)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2c(Cl)c(O)cc(c2)Oc2c(O)ccc1c2)c1cc(c(O)cc1)-c1c(cccc1OC1OC(CO)C(O)C(O)C1O)C(C(=O)O)NC3=O	CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3c(Cl)cc(cc3)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2c(Cl)c(O)cc(c2)Oc2c(O)ccc1c2)c1cc(c(O)cc1)-c1c(cccc1OC1OC(CO)C(O)C(O)C1O)C(C(=O)O)NC3=O	A40926	['A40926', 'HY-107833', 'CS-0030709', '102961-72-8', 'A40926', 'A40926', '102961-72-8']	1714.50851	-1.370400000000009	missing	mcedrug	pluskal_fda_drugs_5005_O21_id
UCRHFBCYFMIWHC-UHFFFAOYSA-N	UCRHFBCYFMIWHC	Clc1cc2nccc(N3CCN(CCCN4CCN(c5c6ccc(Cl)cc6ncc5)CC4)CC3)c2cc1	Clc1cc2nccc(N3CCN(CCCN4CCN(c5c6ccc(Cl)cc6ncc5)CC4)CC3)c2cc1	piperaquine	"['piperaquine', '4085-31-8', 'Piperaquine phosphate', 'Piperaquinoline', '1,3-Bis(4-(7-chloroquinolin-4-yl)piperazin-1-yl)propane', 'Piperaquine-d6', '7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline', ""4,4'-(propane-1,3-diyldipiperazine-4,1-diyl)bis(7-chloroquinoline)"", ""Quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro-"", 'A0HV2Q956Y', ""Quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis(7-chloro-"", ""Quinoline, 4,4'-(trimethylenedi-4,1-piperazinediyl)bis(7-chloro-"", '1,3-bis[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propane', '1261394-71-1', 'BRN 0905079', 'UNII-A0HV2Q956Y', '7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinoline', 'piperaquine-phosphate', 'PIPERAQUINE [WHO-DD]', '5-23-03-00072 (Beilstein Handbook Reference)', 'SCHEMBL131649', 'CHEMBL303933', 'CHEBI:91231', 'GTPL10025', 'DTXSID00193825', 'BCP09615', 'HY-B1896', 'BDBM50519563', 'AKOS015896173', 'DB13941', 'SB19150', 'NCGC00344515-02', 'CS-0013957', 'FT-0650576', 'NS00002457', 'A825322', 'Q7197338', '1,3-bis[4-(7-chloroquinoline-4-yl)piperazin-1-yl]propane', ""4,4'-(1,3-Propanediydi-4,1-piper-azinediyl)bis[7-chloroquinoline]"", '4,4-(1,3-Propanediyldi-4,1-piperazinediyl)bis(7-chloroquinoline)phosphate', '7-chloro-4-[4-[3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline', '7-chloro-4-[4-[3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;1,3-Bis[4-(7-chloro-4-quinolinyl)-1-piperazinyl]propane tetraphosphate tetrahydrate', 'Piperaquine tetraphosphate tetrahydrate', '915967-82-7', 'Piperaquine phosphate hydrate', 'Piperaquine tetraphosphate hydrate', '1,3-Bis(4-(7-chloroquinolin-4-yl)piperazin-1-yl)propane tetrakis(phosphate) tetrahydrate', '854D7K8LXB', '7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;phosphoric acid;tetrahydrate', ""Quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis(7-chloro-, phosphate, hydrate (1:4:4)"", 'MFCD11870901', 'UNII-854D7K8LXB', 'Piperaquine Phosphate,(S)', 'piperaquine phosphate tetrahydrate', 'DTXSID60238640', 'HMS3260P11', 'Tox21_500235', 'PIPERAQUINE PHOSPHATE [MART.]', 'AKOS027321718', 'PIPERAQUINE PHOSPHATE [WHO-DD]', 'Pireraquine tetraphosphate tetrahydrate', 'NCGC00260920-01', 'AS-13305', 'PIPERAQUINE TETRAPHOSPHATE [EMA EPAR]', 'E79008', 'EURARTESIM COMPONENT PIPERAQUINE TETRAPHOSPHATE', 'Q27269589', 'Piperaquine tetraphosphate tetrahydrate, >=98% (HPLC)', 'Piperaquine (tetraphosphate tetrahydrate)', 'piperaquine', 'Piperaquine (tetraphosphate tetrahydrate)', '915967-82-7']"	534.20655	3.806040000000003	missing	mcedrug	pluskal_fda_drugs_5005_O21_id
NQDJXKOVJZTUJA-UHFFFAOYSA-N	NQDJXKOVJZTUJA	Cc1c2NC(=O)c3c(nccc3)N(C3CC3)c2ncc1	Cc1c2NC(=O)c3c(nccc3)N(C3CC3)c2ncc1	nevirapine	"['nevirapine', '129618-40-2', 'Viramune', 'BI-RG-587', 'Nevirapine anhydrous', 'NVP', ""11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one"", 'BIRG 0587', 'BIRG587', 'Viramune XR', 'BI-RG 587', ""11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one"", 'Nevirapine, anhydrous', ""11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE"", 'Nevirapine teva', 'BIRG-0587', 'NSC 641530', 'BIRG-587', 'CHEMBL57', ""11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one"", ""11-CYCLOPROPYL-4-METHYL-5H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6(11H)-ONE"", 'MFCD00866928', 'NEV', 'NSC-641530', '99DK7FVK1H', ""6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-cyclopropyl-5,11-dihydro-4-methyl-"", 'MLS000084585', 'DTXSID7031797', 'CHEBI:63613', 'NSC641530', 'NCGC00065890-02', 'SMR000048458', 'DTXCID9010787', 'Viramune(TM)', 'Viramune (TN)', '2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one', 'CAS-129618-40-2', 'HSDB 7164', 'Nevirapine & CD4-IgG', 'Nevirapine & PRO 140', 'UNII-99DK7FVK1H', 'Nevirapine (JAN/USP/INN)', 'Nevirapine)', '11-cyclopropyl-4-methyl-5H-dipyrido[[?],[?]][1,4]diazepin-6-one', 'BIRG 587', 'NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE', 'Viramune IR', '1vrt', '2hny', 'Nevirapine,(S)', 'Nevirapine [USAN:USP:INN:BAN]', 'BI-RG-587 & CD4-IgG', ""6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-"", 'Nevirapinum anhydrous', 'Nevirapine (Viramune)', 'Nevirapine (anhydrous)', 'NEVIRAPINE [MI]', 'Opera_ID_934', 'NEVIRAPINE [INN]', 'NEVIRAPINE [JAN]', 'NEVIRAPINE [HSDB]', 'NEVIRAPINE [USAN]', 'NEVIRAPINE [VANDF]', 'NEVIRAPINE [MART.]', 'SCHEMBL3318', 'NEVIRAPINE [WHO-DD]', 'MLS000759409', 'MLS001055309', 'MLS001201730', 'MLS001424058', 'MLS006011423', 'BIDD:GT0326', 'NEVIRAPINE [EMA EPAR]', 'BDBM1434', 'BIRG0587', 'NEVIRAPINE [ORANGE BOOK]', 'GTPL12676', 'NEVIRAPINE [EP MONOGRAPH]', 'NEVIRAPINE [USP IMPURITY]', 'Nevirapine for peak identification', 'HMS2051J09', 'HMS2231O23', 'HMS3264D21', 'HMS3371E03', 'HMS3393J09', 'HMS3655I08', 'HMS3715B10', 'NEVIRAPINE [USP MONOGRAPH]', 'Pharmakon1600-01503842', 'BCP05587', 'Tox21 110982', 'Tox21_110982', 'Tox21_200770', 'AC-643', 'AC1280', 'NSC759902', 'NEVIRAPINE ANHYDROUS [USP-RS]', 'NEVIRAPINE ANHYDROUS [WHO-IP]', 'AKOS005504351', 'Tox21_110982_1', 'AB07544', 'CCG-100939', 'DB00238', 'KS-5019', 'NC00189', 'NSC-759902', 'NCGC00065890-03', 'NCGC00065890-04', 'NCGC00065890-05', 'NCGC00065890-07', 'NCGC00065890-14', 'NCGC00258324-01', ""11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one & PRO 140 (Anti-CCR5 monoclonal antibody)"", '2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one', 'HY-10570', ""N11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e]-[1,4]diazepin-6-one & CD4-immunoadhesin"", 'Nevirapine 100 microg/mL in Acetonitrile', 'SY009679', 'BI-RG 587;NSC 641530;NVP', 'FT-0607215', 'FT-0672686', 'N0922', 'NEVIRAPINUM ANHYDROUS [WHO-IP LATIN]', 'NS00004959', 'S1742', 'SW197569-2', 'C07263', 'D00435', 'EN300-119500', 'AB00393001-13', 'AB00393001-15', 'AB00393001_16', 'AB00393001_17', 'Q263713', 'F2173-0607', 'Z1521553473', 'BI-RG-587; BIRG 0587; BIRG587; HSDB 7164; NSC 641530; NVP', 'Nevirapine (anhydrous), European Pharmacopoeia (EP) Reference Standard', 'Nevirapine anhydrous, United States Pharmacopeia (USP) Reference Standard', 'Nevirapine, Pharmaceutical Secondary Standard; Certified Reference Material', ""11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido-[3,2-b:2',3'-e][1,4]diazepin-6-one"", ""11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b :2',3'-e][1,4 ]diazepin-6-one"", '11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2 ,3 -e][1,4]diazepin-6-one', ""11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2', 3'-e][1,4]diazepin-6-one"", 'Nevirapine for peak identification, European Pharmacopoeia (EP) Reference Standard', '11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2 inverted exclamation mark ,3 inverted exclamation mark -e][1,4]diazepin-6-one', '2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0,3,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one', '2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one', 'nevirapine', 'Nevirapine', '129618-40-2']"	266.116761	1.39997	positive	mcedrug	pluskal_fda_drugs_5005_O21_id
SGTNSNPWRIOYBX-UHFFFAOYSA-N	SGTNSNPWRIOYBX	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	VERAPAMIL	['VERAPAMIL', '52-53-9', 'Iproveratril', 'Dilacoran', 'Vasolan', 'Isoptimo', 'Isoptin', 'Verapamilo', 'Verapamilum', 'Falicard', 'Finoptin', 'Calan', 'Lekoptin', 'Isoptine', 'D-365', 'Verapamilum [INN-Latin]', 'Verapamilo [INN-Spanish]', 'Isotopin', 'Securon', 'Calcan', 'Tarka', 'CP-16533-1', 'dl-Verapamil', '(+/-)-VERAPAMIL', 'r,s-verapamil', 'Izoptin', 'Verelan', 'Verapamil slow release', 'CCRIS 6749', 'Covera-HS', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile', 'Ansyr', '5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile', 'EINECS 200-145-1', 'UNII-CJ0O37KU29', 'Verpamil', 'CJ0O37KU29', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-', 'Isoptin SR', 'Verelan PM', 'NSC 272306NA', 'Calan SR', 'CP-16,533-1', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile', 'EINECS 260-462-6', 'alpha-((N-Methyl-N-homoveratryl)-gamma-aminopropyl)-3,4-dimethoxyphenylacetonitrile', 'alpha-Isopropyl-alpha-((N-methyl-N-homoveratryl)-gamma-aminopropyl)-3,4-dimethoxyphenylacetonitrile', 'CP-165331', 'Valeronitrile, 5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropyl-', 'alpha-(3-((2-(3,4-Dimethoxyphenyl)ethyl)-methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile', 'CP 16533-1', 'D 365', 'DTXSID9041152', 'CHEBI:77733', 'HSDB 3928', 'NSC-272306NA', 'Veratensin', 'Anpec', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino) propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-', 'Verapamil AL', 'NCGC00016083-09', 'Verapamilum (INN-Latin)', 'Verapamilo (INN-Spanish)', '5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile', 'Benzeneacetonitrile, .alpha.-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)-', '(+/-)-Verapamil hydrochlorid', 'CP-165331 /  CP-16533-1', 'DTXCID7021152', 'Verapamil [USAN:INN:BAN]', '(+/-)-Verapamil;CP-16533-1', 'CAS-52-53-9', '(+/-)-5-((3,4-DIMETHOXYPHENETHYL)METHYLAMINO)-2-(3,4-DIMETHOXYPHENYL)-2-ISOPROPYLVALERONITRILE', 'C27H38N2O4', 'Verapamil (USAN/INN)', '?Verapamil', 'Calan (Salt/Mix)', 'Akilen (Salt/Mix)', 'Verapamilum (Latin)', 'Isoptin (Salt/Mix)', 'Cordilox (Salt/Mix)', 'delta-365', 'alpha-isopropyl-alpha-', 'VERAPAMIL [INN]', 'VERAPAMIL [MI]', 'Covera-HS (Salt/Mix)', 'VERAPAMIL [USAN]', 'Prestwick0_000141', 'Prestwick1_000141', 'Prestwick2_000141', 'Prestwick3_000141', 'Spectrum2_001740', 'Spectrum4_000906', 'Spectrum5_001786', 'VERAPAMIL [VANDF]', '()-Verapamil hydrochlorid', 'VERAPAMIL [WHO-DD]', 'CHEMBL6966', 'Lopac0_001237', 'SCHEMBL16742', 'BSPBio_000242', 'BSPBio_001513', 'BSPBio_002358', 'KBioGR_000233', 'KBioGR_001372', 'KBioGR_002343', 'KBioSS_000233', 'KBioSS_002346', '56949-77-0', 'MLS006011414', 'DivK1c_000399', 'SPBio_001820', 'SPBio_002181', 'BPBio1_000268', 'CHEBI:9948', 'GTPL2406', 'CP 16533-1 (Verapamil)', 'SCHEMBL13287282', '(A+/-)-Verapamil hydrochloride', 'BDBM81939', 'KBio1_000399', 'KBio2_000233', 'KBio2_002343', 'KBio2_002801', 'KBio2_004911', 'KBio2_005369', 'KBio2_007479', 'KBio3_000465', 'KBio3_000466', 'KBio3_002823', 'C08DA01', '()-Verapamil;CP-16533-1', 'cMAP_000023', 'NINDS_000399', 'Bio1_000425', 'Bio1_000914', 'Bio1_001403', 'Bio2_000233', 'Bio2_000713', 'HMS1791L15', 'HMS1989L15', 'HMS2089H17', 'HMS3402L15', 'Tox21_110300', 'MFCD00056240', 'NSC_62969', 'AKOS005468962', 'Tox21_110300_1', 'CCG-205311', 'DB00661', 'SDCCGSBI-0051204.P005', 'CAS_52-53-9', 'IDI1_000399', 'IDI1_033983', 'NCGC00016083-04', 'NCGC00016083-05', 'NCGC00016083-06', 'NCGC00016083-07', 'NCGC00016083-08', 'NCGC00016083-10', 'NCGC00016083-11', 'NCGC00016083-13', 'NCGC00016083-14', 'NCGC00016083-15', 'NCGC00016083-16', 'NCGC00016083-17', 'NCGC00016083-18', 'NCGC00016083-20', 'NCGC00016083-25', 'NCGC00016083-34', 'NCGC00024710-04', 'NCGC00024710-05', 'NCGC00024710-06', 'NCGC00024710-07', 'NCGC00024710-08', 'NCGC00024710-09', 'NCGC00344584-01', '2-(3,4-Dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-(1-methylethyl) pentanenitrile', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile', 'AC-16016', 'BP-21223', 'HY-14275', 'NCI60_020143', 'SMR001550201', 'SBI-0051204.P003', 'AB00053495', 'CS-0002967', 'FT-0603225', 'FT-0675801', 'NS00000313', 'C07188', 'D02356', 'E75969', 'EN300-708774', 'AB00053495-20', 'AB00053495_21', 'A829133', 'L001330', 'Q410291', 'BRD-A09533288-001-02-7', 'BRD-A09533288-003-05-6', 'F2173-0851', 'VERAPAMIL, Dexverapamil, Verapamyl hydrochloride, VERAPAMIL HYDROCHLORIDE', '.alpha.-((N-Methyl-N-homoveratryl)-.gamma.-aminopropyl)-3,4-dimethoxyphenylacetonitrile', '2-(3,4-Dimethoxyphenyl)-5-((2-(3,4-dimethoxyphenyl)ethyl)(methyl)amino)-2-isopropylpentanenitrile, (+/-)-', '2-(3,4-Dimethoxyphenyl)-5-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-2-isopropylpentanenitrile #', 'alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino) propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-benzeneacetonitrile', 'alpha-(3-((2-(3,4-Dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile', 'rac-2-(3,4-dimethoxyphenyl)-5-((2-(3,4-dimethoxyphenyl)ethyl)(methyl)amino)-2-(propan-2-yl)pentanenitrile', 'VERAPAMIL', 'Verapamil', '52-53-9']	454.283158	3.1340200000000014	positive	mcedrug	pluskal_fda_drugs_5005_O21_id
JGOAIQNSOGZNBX-UHFFFAOYSA-N	JGOAIQNSOGZNBX	CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1	CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1	adiphenine	['adiphenine', 'Trasentine', 'Spasmolytin', 'Tranzetil', 'Difacil', '64-95-9', 'Adiphenin', 'Diphacil', 'Diphacyl', 'Trasentin', 'Patrovine', 'Transentine', 'Vegantine', 'Adiphenine [INN]', 'Trazentyna', 'Wegantyna', '2-(diethylamino)ethyl 2,2-diphenylacetate', 'SKF 962A', 'Diphenylacetyldiethylaminoethanol', '2-Diethylaminoethyl diphenylacetate', 'Diphenylacetic acid diethylaminoethyl ester', '2-(Diethylamino)ethyl diphenylacetate', 'Diphenylacetic acid, 2-(diethylamino)ethyl ester', 'YKG6OR043Q', 'Acetic acid, diphenyl-, 2-(diethylamino)ethyl ester', '2-Diethylaminoethylester kyseliny difenyloctove', 'Benzeneacetic acid, .alpha.-phenyl-, 2-(diethylamino)ethyl ester', 'Diphenylacetic acid 2-(diethylamino)ethyl ester', 'Wegantyna [Polish]', 'Trazentyna [Polish]', 'Adipheninum', 'Adifenina', 'Benzeneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester, (9CI)', 'Adifenina [INN-Spanish]', 'Adipheninum [INN-Latin]', 'NSC129224', 'HSDB 3282', 'CAS-50-42-0', 'EINECS 200-599-0', 'UNII-YKG6OR043Q', 'BRN 1887268', 'Benzeneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester', 'Diphenylessigsaeure-beta-diethylaminoethylester', 'Acetic acid, diphenyl-, 2-(diethylamino)ester', '2-Diethylaminoethylester kyseliny difenyloctove [Czech]', '2-diethylaminoethyl 2,2-diphenylacetate', 'Ester dwuetyloaminoetylowy kwasu dwufenylooctowego [Polish]', 'Spectrum_001316', 'ADIPHENINE [MI]', 'Prestwick0_000075', 'Prestwick1_000075', 'Prestwick2_000075', 'Prestwick3_000075', 'Spectrum2_001517', 'Spectrum3_000954', 'Spectrum4_001067', 'Spectrum5_001260', 'ADIPHENINE [HSDB]', 'ADIPHENINE [MART.]', 'ADIPHENINE [WHO-DD]', 'Ester dwuetyloaminoetylowy kwasu dwufenylooctowego', 'BSPBio_000289', 'CBDivE_011564', 'CBDivE_014652', 'Diphenylacetyldiethylaminoethyl', 'KBioGR_001394', 'KBioSS_001796', '4-09-00-02497 (Beilstein Handbook Reference)', 'DivK1c_000221', 'SCHEMBL248213', 'SPBio_001593', 'SPBio_002210', 'Adiphenine chloride (Salt/Mix)', 'BPBio1_000319', 'CHEMBL353846', 'DTXSID0022561', 'CHEBI:94680', 'KBio1_000221', 'KBio2_001796', 'KBio2_004364', 'KBio2_006932', 'KBio3_002048', 'JGOAIQNSOGZNBX-UHFFFAOYSA-N', 'NINDS_000221', 'Benzeneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester,', 'BDBM50395519', 'AKOS003656896', 'Diphenylacetate du diethylamino-ethanol', 'IDI1_000221', 'NCGC00016221-01', 'NCGC00016221-02', 'NCGC00016221-03', 'NCGC00016221-04', 'SBI-0051763.P002', 'AB00053636', 'NS00006612', 'AB00053636_13', 'AB00053636_14', 'Ethanol, 2-(diethylamino)-, 2,2-diphenylacetate', '2,2-diphenylacetic acid 2-(diethylamino)ethyl ester', 'Q4057596', 'BRD-K60907894-003-04-5', 'BRD-K60907894-003-14-4', 'BENZENEACETIC ACID, .ALPHA.-PHENYL-2-(DIETHYLAMINO)ETHYL ESTER', 'Adiphenine hydrochloride', '50-42-0', 'ADIPHENINE HCL', 'Patrovina', 'Spasnil', 'Sentiv', 'Adiphenine (hydrochloride)', 'Trasentin hydrochloride', 'Adiphenine chloride', 'Adiphen hydrochloride', 'Difacil hydrochloride', 'Adifenin hydrochloride', 'Diphacil hydrochloride', 'Trasentine hydrochloride', 'Transentine hydrochloride', 'Adiphenine hydrochloride [USAN]', '2-(Diethylamino)ethyl diphenylacetate hydrochloride', 'Diphenylacetic acid 2-(diethylamino)ethyl ester hydrochloride', '2-(diethylamino)ethyl 2,2-diphenylacetate hydrochloride', 'Diphenylacetyldiethylaminoethyl hydrochloride', 'NSC-129224', '42B4PDY0AV', 'MLS000028404', 'DTXSID0045880', 'ACETIC ACID, DIPHENYL-, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE', 'Diphenylacetate du diethylamino-ethanol chlorhydrate', 'NCGC00094995-01', 'SMR000058354', 'Vegantin', 'Adipheninium chloratum', 'Adiphenine hydrochloride (USAN)', 'DTXCID8025880', 'Spasmolytin hydrochloride', 'Benzeneacetic acid, .alpha.-phenyl-2-(diethylamino)ethyl ester hydrochloride', 'EINECS 200-036-9', 'UNII-42B4PDY0AV', 'NSC 129224', 'SR-01000000075', 'Prestwick_7', 'Diphenylacetate du diethylamino-ethanol chlorhydrate [French]', 'Opera_ID_604', 'Ethanol, 2-(diethylamino)-, 2,2-diphenylacetate, hydrochloride', 'Trasentine, hydrochloride', 'Benzeneacetic acid, alpha-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride', 'REGID_for_CID_5763', 'SCHEMBL33478', 'MLS001076478', 'MLS002222150', 'SPECTRUM1503073', 'Adiphenine Hydrochloride, 98%', 'CHEMBL555654', 'HY-B0379A', 'HMS1568O11', 'HMS1922C11', 'Pharmakon1600-01503073', 'WLN: 2N2&2OVYR&R &GH', 'BCP22622', 'Tox21_111379', 'AC-013', 'ADIPHENINE HYDROCHLORIDE [MI]', 'CCG-39173', 'MFCD00050508', 'NSC758234', 's2082', 'AKOS015900392', 'Benzeneacetic acid, alpha-phenyl-2-(diethylamino)ethyl ester hydrochloride', 'Tox21_111379_1', 'NSC-758234', 'ADIPHENINE HYDROCHLORIDE [MART.]', 'ADIPHENINE HYDROCHLORIDE [WHO-DD]', 'NCGC00016221-06', 'NCGC00094995-02', 'NCGC00094995-03', 'AS-15686', 'Adiphenine hydrochloride, analytical standard', 'Ethanol, 2,2-diphenylacetate, hydrochloride', 'FT-0657379', 'NS00078962', 'SW196325-3', 'D02772', 'D88523', '2-Diethylaminoethyl diphenylacetate hydrochloride', 'A828115', 'SR-01000000075-4', 'Q27258524', '2-(diethylamino)ethyl 2,2-diphenylacetate;hydrochloride', '2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride', '2-(diethylamino)ethyl 2,2-diphenylethanoate hydrochloride', 'Adiphenine HCl; NSC 129224; NSC-129224; NSC129224', '2,2-diphenylacetic acid 2-(diethylamino)ethyl ester hydrochloride', 'Benzeneacetic acid, a-phenyl-, 2-(diethylamino)ethyl ester,hydrochloride', 'adiphenine', 'Adiphenine (hydrochloride)', '50-42-0']	311.188529	3.5940800000000026	positive	mcedrug	pluskal_fda_drugs_5005_O21_id
RKFAZBXYICVSKP-AATRIKPKSA-N	RKFAZBXYICVSKP	CC=Cc1cc(OC)c(OC)cc1OC	C/C=C/c1cc(OC)c(OC)cc1OC	alpha-Asarone	['alpha-Asarone', '2883-98-9', 'Asarone', 'TRANS-ASARONE', 'trans-Isoasarone', 'trans-Isoasaron', 'Asaron', '494-40-6', 'Asarum camphor', 'Etherophenol', 'Asarabacca camphor', '1,2,4-Trimethoxy-5-(1-propenyl)benzene', '1,2,4-Trimethoxy-5-propenylbenzene', 'A-ASARONE', '1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene', '2,4,5-Trimethoxy-1-propenylbenzene', '(E)-Asarone', 'Isoasaron', 'alpha-Asaron', '1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene', 'DQY9PNE5FK', '(E)-1,2,4-Trimethoxy-5-prop-1-enylbenzene', 'Benzene, 1,2,4-trimethoxy-5-propenyl-, (E)-', 'Benzene, 1,2,4-trimethoxy-5-(1E)-1-propenyl-', 'Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-', 'CHEMBL333306', 'CHEBI:78309', 'Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-', '(E)-2,4,5-Trimethoxypropenylbenzene', '1,2,4-trimethoxy-5-propenyl-benzene', 'benzene, 1,2,4-trimethoxy-5-(1E)-1-propen-1-yl-', '(E)-1,2,4-TRIMETHOXY-5-(PROP-1-EN-1-YL)BENZENE', 'Benzene, 1,2,4-trimethoxy-5-propenyl-', 'trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene', 'CCRIS 1596', 'HSDB 3464', '(E)-1,2,4-trimethoxy-5-(prop-1-enyl)benzene', 'UNII-DQY9PNE5FK', 'EINECS 220-743-6', 'BRN 1910606', 'AI3-36725', 'alpha -Asarone', 'ZE-Asarone', '(E)-1,2,4-Trimethoxy-5-(1-propenyl)benzene', 'Benzene, 1,2,4-trimethoxy-5-propenyl-, trans-', 'trans-alpha-Asarone', '??-Asarone', 'Isoasaron (6CI)', 'EINECS 207-788-7', 'NSC 107257', 'Alpha-Asarone ,(S)', '1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene', 'alpha-Asarone, 98%', '-Asarone;trans-Asarone', '.ALPHA.-ASARONE', 'ASARONE, ALPHA-', '.ALPHA.-ASARON', 'ASARONE [HSDB]', 'Trans-(alpha )-asarone', 'ASARONE [WHO-DD]', 'Alpha-asarone alpha-asarone', '4-06-00-07476 (Beilstein Handbook Reference)', 'SCHEMBL528746', 'MEGxp0_001333', 'DTXSID00871878', '2,5-Trimethoxy-1-propenylbenzene', 'alpha-Asarone, analytical standard', 'HMS3885L22', 'BCP15389', 'HY-N0700', 'BDBM50240783', 'Benzene,2,4-trimethoxy-5-propenyl-', 'MFCD00064457', 'NSC107257', 's4772', 'AKOS001590148', 'trans-2,4,5-Trimethoxypropenylbenzene', 'CCG-266644', 'CS-5520', 'NSC-107257', 'AC-34898', 'AS-13278', 'Benzene,2,4-trimethoxy-5-(1-propenyl)-', '1,2,4-Trimethoxy-5-propenyl-(E)-Benzene', '1,2,4-Trimethoxy-5-propenyl-trans-Benzene', '1,2,4-trimethoxy-5-trans-propenyl-benzene', '1ST157895', 'NS00076210', 'C17846', 'N10790', '1,2,4-Trimethoxy-5-(1-propenyl)-(E)-Benzene', '1,2,4-Trimethoxy-5-[(1E)-1-propenyl]benzene', '1,2,4-Trimethoxy-5-(1E)-1-propen-1-ylbenzene', 'A819627', 'Q419658', 'ASARONE;2,4,5-TRIMETHOXY-1-PROPENYLBENZENE', 'benzene, 1,2,4-trimethoxy-5-[(1E)-1-propenyl]-', 'Q-100365', 'alpha-AsaroneTRANS-ASARONE; trans-Isoasarone; trans-Isoasaron', 'trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene trans-1-Propenyl-2,4,5-trimethoxybenzene', '17-(1,5-Dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol; compound with 1,2,4-trimethoxy-5-propenyl-benzene (Alphaasarone and cholesterol)', 'InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5', 'alpha-Asarone', 'alpha-Asarone', '2883-98-9']	208.109944	1.30356	positive	mcedrug	pluskal_fda_drugs_5005_O21_id
AEQDJSLRWYMAQI-UHFFFAOYSA-N	AEQDJSLRWYMAQI	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21	COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21	tetrahydropalmatine	['tetrahydropalmatine', '2934-97-6', '10097-84-4', 'DL-Tetrahydropalmatine', 'ROTUNDINUM', 'corydalis B', 'Hyndarin', 'Tetrahydropalmatine, (+/-)-', 'CHEMBL187892', '78F8583LNQ', '2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline', '6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-', 'MFCD03265591', '2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline', '6H-Dibenzo[a,g]quinolizine,5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-', '2,3,9,10-Tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline', 'GNF-Pf-3943', 'Tetrahydropalmatine, dl-', '(+-)-Corydalis B', 'Sodiumgluconate', 'UNII-78F8583LNQ', '5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizine', '(-)-Tetrahydropalmatine;L-Tetrahydropalmatine', 'Spectrum_001554', 'SpecPlus_000956', 'Spectrum2_000736', 'Spectrum3_001650', 'Spectrum4_001749', 'Spectrum5_000578', 'Tetrahydropalmatine ,(S)', '(.+/-.)-Corydalis B', 'Oprea1_616043', 'Oprea1_801288', 'BSPBio_003379', 'KBioGR_002198', 'KBioSS_002034', 'MLS006011812', 'DivK1c_007052', 'SCHEMBL230849', 'SPECTRUM1504178', 'SPBio_000692', '(.+/-.)-Tetrahydropalmatine', 'MEGxp0_000623', 'ACon1_002069', 'CHEBI:91709', 'KBio1_001996', 'KBio2_002034', 'KBio2_004602', 'KBio2_007170', 'KBio3_002599', 'DTXSID20864207', 'HMS3428E01', 'HMS3886C12', 'BCP13567', 'HY-N0300', 'BDBM50170666', 'CCG-40142', 'MFCD00214191', 's5559', 'AKOS000276804', 'AKOS016186982', 'FD10012', 'SDCCGMLS-0015237.P002', '6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (+-)-', 'NCGC00073008-02', 'NCGC00073008-03', 'NCGC00073008-04', 'NCGC00095840-01', 'NCGC00095840-02', 'NCGC00095840-03', '1ST10243', 'AS-12924', 'SMR004703491', 'SY108222', 'T3650', 'A19519', 'AB00053100-09', 'A819879', 'Berbine, 2,3,9,10-tetramethoxy-, (.+/-.)-', 'BRD-A43940795-001-02-8', 'BRD-A43940795-001-03-6', 'Q27163527', '3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene', '5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H- dibenzo[a,g]quinolizine', '2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline', '2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;Rotundine', '6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (.+/-.)-', 'tetrahydropalmatine', 'Tetrahydropalmatine', '2934-97-6']	355.178358	1.30802	positive	mcedrug	pluskal_fda_drugs_5005_O21_id
WZHJKEUHNJHDLS-QTGUNEKASA-N	WZHJKEUHNJHDLS	CN1CC(CNC(=O)OCc2ccccc2)CC2c3c4c(cn(C)c4ccc3)CC21	CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3c4c(cn(C)c4ccc3)C[C@H]21	metergoline	"['metergoline', '17692-51-2', 'Liserdol', 'Metergolin', 'Methergoline', 'Metergolina', 'Metergolinum', 'FI 6337', 'FI-6337', '(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester', '1-Methyl-N-carbobenzyloxydihydro-D-lysergamin', 'MLS000069437', '1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline', '1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergoline', 'D-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline', 'SMR000059050', '(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl ester', 'CHEMBL19215', 'MCE', 'DTXSID5042584', 'CHEBI:64216', 'Metergoline (INN)', 'NSC-755878', 'NCGC00017257-09', 'METERGOLINE [INN]', '1501393LY5', '[(8beta)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester', 'Metergoline phenylmethyl ester', 'C25H29N3O2', 'N-Cbz-[(8beta)-1,6-Dimethylergolin-8-yl]methylamine', 'Metergolina [DCIT]', 'Metergolinum [Latin]', 'DTXCID3022584', 'Metergolina [Spanish]', 'benzyl {[(8alpha)-1,6-dimethylergolin-8-yl]methyl}carbamate', 'Metergoline [INN:BAN]', 'Substance 355/255', 'D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline benzyl ester', '(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid benzyl ester', 'Metergolinum [INN-Latin]', 'benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate', 'SR-01000000003', 'AHR 3009', 'EINECS 241-686-3', 'D-N-Carbobenzoxydihydro-1-methyllysergamine I', 'UNII-1501393LY5', 'Benzyl 1,6-dimethylergolin-8beta-ylmethylcarbamat', 'Prestwick_657', 'CAS-17692-51-2', 'D-N-Carboxydihydro-1-methyllysergamine I benzyl ester', 'METERGOLINE [MI]', 'Opera_ID_1642', 'Prestwick0_000364', 'Prestwick1_000364', 'Prestwick2_000364', 'Prestwick3_000364', 'Carbamic acid, ((1,6-dimethylergolin-8-beta-yl)methyl)-, benzyl ester', 'D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline I benzyl ester', 'Biomol-NT_000134', 'UPCMLD-DP151', 'Carbamic acid, (((8beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester', 'METERGOLINE [MART.]', 'Lopac0_000726', 'BSPBio_000487', 'GTPL133', 'METERGOLINE [WHO-DD]', 'cid_28693', 'MLS001148102', 'MLS002207142', 'SCHEMBL117882', 'REGID_for_CID_28693', 'SPBio_002408', 'BPBio1_000287', 'BPBio1_000537', 'UPCMLD-DP151:001', 'BDBM30704', 'WZHJKEUHNJHDLS-QTGUNEKASA-N', 'benzyl {[(8beta)-1,6-dimethylergolin-8-yl]methyl}carbamate', 'HMS1569I09', 'HMS2096I09', 'HMS2234H19', 'HMS3262A14', 'HMS3411I04', 'HMS3675I04', 'HMS3713I09', 'Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzyl ester', 'HY-B1033', 'Tox21_110808', 'Tox21_500726', 'HB1623', 'MFCD00153829', 'AKOS015889165', 'Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, benzyl ester', 'Tox21_110808_1', 'AT31965', 'CCG-204811', 'CS-4551', 'DB13520', 'KS-1369', 'LP00726', 'NSC 755878', 'SDCCGSBI-0050704.P002', 'Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester', 'NCGC00017257-05', 'NCGC00017257-06', 'NCGC00017257-07', 'NCGC00017257-08', 'NCGC00017257-10', 'NCGC00017257-11', 'NCGC00017257-14', 'NCGC00017257-19', 'NCGC00022834-04', 'NCGC00022834-05', 'NCGC00022834-06', 'NCGC00022834-07', 'NCGC00022834-08', 'NCGC00261411-01', 'EU-0100726', 'D07218', 'M 3668', 'EN300-18386599', 'SR-01000075561', 'Q6823517', 'SR-01000000003-2', 'SR-01000000003-4', 'SR-01000000003-5', 'SR-01000000003-6', 'SR-01000075561-1', 'BRD-K56699285-001-03-7', 'BRD-K56699285-001-18-5', '[(8?)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester', '[[(8beta)-1,6-Dimethylergolin-8-yl]-methyl]carbamic acid phenylmethyl ester', '(phenylmethyl) N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate', ""[(8<span class='symbol'>beta</span>)-1,6-Dimethylergolin-8-yl)methy l]carbamic acid phenylmethyl ester"", 'benzyl (((6aR,9S,10aR)-4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl)methyl)carbamate', 'benzyl N-{[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl}carbamate', 'N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamic acid (phenylmethyl) ester', 'N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamic acid benzyl ester', 'metergoline', 'Metergoline', '17692-51-2']"	403.225977	3.472150000000002	positive	mcedrug	pluskal_fda_drugs_5005_O21_id
PEASPLKKXBYDKL-FXEVSJAOSA-N	PEASPLKKXBYDKL	CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(C)O)C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(N)=O	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	Enfuvirtide	['Enfuvirtide', 'Pentafuside', 'Fuzeon', 'DP178', 'CHEBI:608828', 'T-20', 'DP-178', 'T 20 (peptide)', 'Dp 178', 'UNII-19OWO1T3ZE', '19OWO1T3ZE', 'T 20', 'T20', 'HSDB 7341', 'DTXSID20166672', 'Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2', 'AcTyrThrSerLeuIleHisSerLeuIleGluGluSerGlnAsnGlnGlnGluLysAsnGluGlnGluLeuLeuGluLeuAspLysTrpAlaSerLeuTrpAsnTrpPheNH2', 'enfuvirtidum', 'Enfuvirtida', 'Fuzeon (TM)', 'Fuzeon T-20', 'Enfuvirtide+PRO 140', 'Enfuvirtide + T1144', 'TNX-355 & Efuvirtide', 'ENFUVIRTIDE (MART.)', 'T20-LAI', 'Enfuvirtide [USAN:INN:BAN]', 'CHEMBL525076', 'DTXCID8089163', 'J05AX07', 'GNA & G-20', 'HHA & T-20', 'PENTAFUSIDE (TRIVIAL NAME)', 'BDBM50023615', 'T-20+PRO 140', 'AKOS040763974', 'GP41 127-162 AA', '5A8 & T-20', 'R-698', 'T20 + T1144', 'Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2 & PRO 140 (Anti-CCR5 monoclonal antibody)', 'Humanized monoclonal antibody to CD4 & Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2', 'Ac-Tyr-Thr-Ser-Leu-Ile-His-Ser-Leu-Ile-Glu-Glu-Ser-Gln-Asn-Gln-Gln-Glu-Lys-Asn-Glu-Gln-Glu-Leu-Leu-Glu-Leu-Asp-Lys-Trp-Ala-Ser-Leu-Trp-Asn-Trp-Phe-NH2 & Galanthus nivalis agglutinin (GNA)', 'Ac-Tyr-Thr-Ser-Leu-Ile-His-Ser-Leu-Ile-Glu-Glu-Ser-Gln-Asn-Gln-Gln-Glu-Lys-Asn-Glu-Gln-Glu-Leu-Leu-Glu-Leu-Asp-Lys-Trp-Ala-Ser-Leu-Trp-Asn-Trp-Phe-NH2 & Hippeastrum hybrid agglutinin( HHA)', 'Acetyl-Tyr-Thr-Ser-Leu-Ile-His-Ser-Leu-Ile-Glu-Glu-Ser-Gln-Asn-Gln-Gln-Glu-Lys-Asn-Glu-Gln-Glu-Leu-Leu-Glu-Leu-Asp-Lys-Trp-Ala-Ser-Leu-Trp-Asn-Trp-Phe-NH2', 'T-20-LAI [Ac-Tyr-Thr-Ser-Leu-Ile-His-Ser-Leu-Ile-Glu-Glu-Ser-Gln-Asn-Gln-Gln-Glu-Lys-Asn-Glu-Gln-Glu-Leu-Leu-Glu-Leu-Asp-Lys-Trp-Ala-Ser-Leu-Trp-Asn-Trp-Phe-NH2]', '159519-65-0', 'Enfuvirtide', 'Enfuvirtide', '159519-65-0']	4489.186644	-17.454330000000347	missing	mcedrug	pluskal_fda_drugs_5005_O22_id
SGTNSNPWRIOYBX-UHFFFAOYSA-N	SGTNSNPWRIOYBX	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	VERAPAMIL	['VERAPAMIL', '52-53-9', 'Iproveratril', 'Dilacoran', 'Vasolan', 'Isoptimo', 'Isoptin', 'Verapamilo', 'Verapamilum', 'Falicard', 'Finoptin', 'Calan', 'Lekoptin', 'Isoptine', 'D-365', 'Verapamilum [INN-Latin]', 'Verapamilo [INN-Spanish]', 'Isotopin', 'Securon', 'Calcan', 'Tarka', 'CP-16533-1', 'dl-Verapamil', '(+/-)-VERAPAMIL', 'r,s-verapamil', 'Izoptin', 'Verelan', 'Verapamil slow release', 'CCRIS 6749', 'Covera-HS', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile', 'Ansyr', '5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile', 'EINECS 200-145-1', 'UNII-CJ0O37KU29', 'Verpamil', 'CJ0O37KU29', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-', 'Isoptin SR', 'Verelan PM', 'NSC 272306NA', 'Calan SR', 'CP-16,533-1', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile', 'EINECS 260-462-6', 'alpha-((N-Methyl-N-homoveratryl)-gamma-aminopropyl)-3,4-dimethoxyphenylacetonitrile', 'alpha-Isopropyl-alpha-((N-methyl-N-homoveratryl)-gamma-aminopropyl)-3,4-dimethoxyphenylacetonitrile', 'CP-165331', 'Valeronitrile, 5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropyl-', 'alpha-(3-((2-(3,4-Dimethoxyphenyl)ethyl)-methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile', 'CP 16533-1', 'D 365', 'DTXSID9041152', 'CHEBI:77733', 'HSDB 3928', 'NSC-272306NA', 'Veratensin', 'Anpec', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino) propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-', 'Verapamil AL', 'NCGC00016083-09', 'Verapamilum (INN-Latin)', 'Verapamilo (INN-Spanish)', '5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile', 'Benzeneacetonitrile, .alpha.-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)-', '(+/-)-Verapamil hydrochlorid', 'CP-165331 /  CP-16533-1', 'DTXCID7021152', 'Verapamil [USAN:INN:BAN]', '(+/-)-Verapamil;CP-16533-1', 'CAS-52-53-9', '(+/-)-5-((3,4-DIMETHOXYPHENETHYL)METHYLAMINO)-2-(3,4-DIMETHOXYPHENYL)-2-ISOPROPYLVALERONITRILE', 'C27H38N2O4', 'Verapamil (USAN/INN)', '?Verapamil', 'Calan (Salt/Mix)', 'Akilen (Salt/Mix)', 'Verapamilum (Latin)', 'Isoptin (Salt/Mix)', 'Cordilox (Salt/Mix)', 'delta-365', 'alpha-isopropyl-alpha-', 'VERAPAMIL [INN]', 'VERAPAMIL [MI]', 'Covera-HS (Salt/Mix)', 'VERAPAMIL [USAN]', 'Prestwick0_000141', 'Prestwick1_000141', 'Prestwick2_000141', 'Prestwick3_000141', 'Spectrum2_001740', 'Spectrum4_000906', 'Spectrum5_001786', 'VERAPAMIL [VANDF]', '()-Verapamil hydrochlorid', 'VERAPAMIL [WHO-DD]', 'CHEMBL6966', 'Lopac0_001237', 'SCHEMBL16742', 'BSPBio_000242', 'BSPBio_001513', 'BSPBio_002358', 'KBioGR_000233', 'KBioGR_001372', 'KBioGR_002343', 'KBioSS_000233', 'KBioSS_002346', '56949-77-0', 'MLS006011414', 'DivK1c_000399', 'SPBio_001820', 'SPBio_002181', 'BPBio1_000268', 'CHEBI:9948', 'GTPL2406', 'CP 16533-1 (Verapamil)', 'SCHEMBL13287282', '(A+/-)-Verapamil hydrochloride', 'BDBM81939', 'KBio1_000399', 'KBio2_000233', 'KBio2_002343', 'KBio2_002801', 'KBio2_004911', 'KBio2_005369', 'KBio2_007479', 'KBio3_000465', 'KBio3_000466', 'KBio3_002823', 'C08DA01', '()-Verapamil;CP-16533-1', 'cMAP_000023', 'NINDS_000399', 'Bio1_000425', 'Bio1_000914', 'Bio1_001403', 'Bio2_000233', 'Bio2_000713', 'HMS1791L15', 'HMS1989L15', 'HMS2089H17', 'HMS3402L15', 'Tox21_110300', 'MFCD00056240', 'NSC_62969', 'AKOS005468962', 'Tox21_110300_1', 'CCG-205311', 'DB00661', 'SDCCGSBI-0051204.P005', 'CAS_52-53-9', 'IDI1_000399', 'IDI1_033983', 'NCGC00016083-04', 'NCGC00016083-05', 'NCGC00016083-06', 'NCGC00016083-07', 'NCGC00016083-08', 'NCGC00016083-10', 'NCGC00016083-11', 'NCGC00016083-13', 'NCGC00016083-14', 'NCGC00016083-15', 'NCGC00016083-16', 'NCGC00016083-17', 'NCGC00016083-18', 'NCGC00016083-20', 'NCGC00016083-25', 'NCGC00016083-34', 'NCGC00024710-04', 'NCGC00024710-05', 'NCGC00024710-06', 'NCGC00024710-07', 'NCGC00024710-08', 'NCGC00024710-09', 'NCGC00344584-01', '2-(3,4-Dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-(1-methylethyl) pentanenitrile', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile', 'AC-16016', 'BP-21223', 'HY-14275', 'NCI60_020143', 'SMR001550201', 'SBI-0051204.P003', 'AB00053495', 'CS-0002967', 'FT-0603225', 'FT-0675801', 'NS00000313', 'C07188', 'D02356', 'E75969', 'EN300-708774', 'AB00053495-20', 'AB00053495_21', 'A829133', 'L001330', 'Q410291', 'BRD-A09533288-001-02-7', 'BRD-A09533288-003-05-6', 'F2173-0851', 'VERAPAMIL, Dexverapamil, Verapamyl hydrochloride, VERAPAMIL HYDROCHLORIDE', '.alpha.-((N-Methyl-N-homoveratryl)-.gamma.-aminopropyl)-3,4-dimethoxyphenylacetonitrile', '2-(3,4-Dimethoxyphenyl)-5-((2-(3,4-dimethoxyphenyl)ethyl)(methyl)amino)-2-isopropylpentanenitrile, (+/-)-', '2-(3,4-Dimethoxyphenyl)-5-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-2-isopropylpentanenitrile #', 'alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino) propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-benzeneacetonitrile', 'alpha-(3-((2-(3,4-Dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile', 'rac-2-(3,4-dimethoxyphenyl)-5-((2-(3,4-dimethoxyphenyl)ethyl)(methyl)amino)-2-(propan-2-yl)pentanenitrile', 'Verapamil hydrochloride', '152-11-4', 'Verapamil HCl', 'Manidon', 'Calcan hydrochloride', 'Cardibeltin', 'Cordilox', 'Cardiabeltin', 'Cardioprotect', 'Veroptinstada', 'Berkatens', 'Calaptin', 'Cardiagutt', 'Corpamil', 'Dignover', 'Durasoptin', 'Hexasoptin', 'Hormitol', 'Ikapress', 'Isoptino', 'Jenapamil', 'Magotiron', 'Praecicor', 'Robatelan', 'Vasopten', 'Verabeta', 'Verahexal', 'Verasifar', 'Verdilac', 'Vetrimil', 'Akilen', 'Caveril', 'Civicor', 'Coraver', 'Elthon', 'Flamon', 'Geangin', 'Harteze', 'Ikacor', 'Inselon', 'Lodixal', 'Quasar', 'Univer', 'Univex', 'Vasomil', 'Veracor', 'Veraloc', 'Veramex', 'Veramil', 'Verapin', 'Verasal', 'Vortac', '23313-68-0', 'Ormil', 'Rapam', '(+/-)-VERAPAMIL HYDROCHLORIDE', 'Verapamil Ebewe', 'Verapamil Riker', 'Verapamil Verla', 'Civicor Retard', 'Isoptin Retard', 'Manidon Retard', 'Vera-Sanorania', 'Verapamil Acis', 'Verapamil Atid', 'Novo-Veramil', 'Verapamil Basics', 'Verapamil Nordic', 'Verapamil-AbZ', 'Novapamyl LP', 'Verapamil NM', 'Verapamil PB', 'Verapamil SR', 'Apo-Verap', 'Cordilox SR', 'Dilacoran HTA', 'Veracaps SR', 'Verapamil MSD', 'Hexasoptin Retard', 'Verapamil Henning', 'Arpamyl LP', 'Nu-Verap', 'Verelan SR', 'Verapamil Injection', 'Verapamil chloridrate', 'Verapamil NM Pharma', 'Calaptin 240 SR', 'Covera', 'Verapress 240 SR', 'D-365 hydrochloride', 'Iproveratril hydrochloride', 'Verapamil (hydrochloride)', 'Verapamyl hydrochloride', 'EINECS 205-800-5', 'UNII-V3888OEY5R', 'NSC 272366', 'NSC-272366', 'NSC-657799', 'V3888OEY5R', 'DTXSID2034095', 'LU 20175', 'MFCD00055208', 'NSC657799', '5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile hydrochloride', 'LU-20175', 'verapamil.hcl', '(+-)-Verapamil hydrochloride', 'MLS000069485', 'DTXCID0014095', 'NSC272366', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile hydrochloride', 'Verapamil hydrochloride [USAN:USP:JAN]', 'SMR000059109', 'TARKA COMPONENT VERAPAMIL HYDROCHLORIDE', 'VERAPAMIL HYDROCHLORIDE COMPONENT OF TARKA', 'Valeronitrile, 5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropyl-, monohydrochloride', '( inverted exclamation markA)-Verapamil hydrochlorid', 'Nor Verapamil-d6 Hydrochloride', 'VERAPAMIL HYDROCHLORIDE (MART.)', 'VERAPAMIL HYDROCHLORIDE [MART.]', 'VERAPAMIL HYDROCHLORIDE (USP-RS)', 'VERAPAMIL HYDROCHLORIDE [USP-RS]', 'Verapamil hydrochloride (USAN:USP:JAN)', '(+/-)-5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile monohydrochloride', '5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxy phenyl)-2-isopropylvaleronitrile hydrochloride', '5-[N-(3,4-Dimethoxyphenylethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile hydrochloride', 'VERAPAMIL HYDROCHLORIDE (EP IMPURITY)', 'VERAPAMIL HYDROCHLORIDE [EP IMPURITY]', 'VERAPAMIL HYDROCHLORIDE (EP MONOGRAPH)', 'VERAPAMIL HYDROCHLORIDE [EP MONOGRAPH]', 'VERAPAMIL HYDROCHLORIDE (USP MONOGRAPH)', 'VERAPAMIL HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000000050', 'C27H38N2O4.HCl', 'Prestwick_440', 'Vasolan (TN)', 'Verelan (TN)', 'Covera-hs (TN)', 'Calan (TN)', 'Isotopin hydrochloride', 'VERAPAMIL HCI', 'Hydrochloride, Verapamil', 'Verapamili hydrochloridum', 'Opera_ID_1210', 'CAS-152-11-4', '(y)-Verapamil hydrochloride', '(?)-Verapamil hydrochloride', 'CHEMBL1280', 'Verapamil Hydrochloride,(S)', 'SCHEMBL33296', '5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile monohydrochloride', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-, monohydrochloride', 'MLS001055442', 'MLS002222213', 'SPECTRUM2300307', '?VERAPAMIL HYDROCHLORIDE', 'CHEBI:53188', 'HMS1568M04', 'HMS1922J16', 'Pharmakon1600-02300307', 'BCP06465', 'HY-A0064', 'Verapamil.HCl, 1mg/ml in Methanol', 'Tox21_201180', 'Tox21_501237', 'VERAPAMIL HYDROCHLORIDE [MI]', 'CCG-39491', 'HB1237', 'NSC759589', 's4202', 'Verapamil hydrochloride (JP17/USP)', 'VERAPAMIL HYDROCHLORIDE [JAN]', 'VERAPAMIL HYDROCHLORIDE [HSDB]', 'VERAPAMIL HYDROCHLORIDE [USAN]', 'AKOS005267117', 'AC-8483', 'CS-1685', 'LP01237', 'NSC-759589', 'VERAPAMIL HYDROCHLORIDE [VANDF]', 'VERAPAMIL HYDROCHLORIDE [WHO-DD]', 'VERAPAMIL HYDROCHLORIDE [WHO-IP]', 'NCGC00024710-03', 'NCGC00094479-01', 'NCGC00094479-02', 'NCGC00094479-03', 'NCGC00094479-04', 'NCGC00094479-05', 'NCGC00258732-01', 'NCGC00261922-01', '(+-)-5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile monohydrochloride', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile hydrochloride', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]methylamino}-2-(methy lethyl)pentanenitrile, chloride', 'AC-16228', 'AS-16018', 'Benzeneacetonitrile, alpha-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha-(1-methylethyl)-, monohydrochloride, (+-)-', 'BV164516', 'SY073165', 'EU-0101237', 'NS00079093', 'SW196662-4', 'V0118', 'VERAPAMIL HYDROCHLORIDE [ORANGE BOOK]', 'D00619', 'D78147', 'D88195', 'EN300-124002', 'V 4629', '( inverted question mark)-Verapamil hydrochloride', 'VERAPAMILI HYDROCHLORIDUM [WHO-IP LATIN]', 'A816666', 'Q-201923', 'SR-01000000050-2', 'SR-01000000050-4', '(+/-)-Verapamil, Hydrochloride - CAS 152-11-4', 'Q27291481', 'SR-01000000050-11', 'Z1557407143', '(+/-)-Verapamil hydrochloride, >=99% (titration), powder', 'Verapamil Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Verapamil hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Verapamil hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-Verapamil hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', '(2RS)-5-((3,4-Dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-(1-methylethyl)pentanenitrile monohydrochloride', '?-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-?-(1-methylethyl)benzeneacetonitrile hydrochloride', '2-(3,4-Dimethoxyphenyl)-5-[[2-(3,4-dimethoxyphenyl)-ethyl](methyl)amino]-2-isopropylpentanenitrile hydrochloride', '2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile hydrochloride', '2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile hydrochloride', '5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrilehydrochloride', '5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile Hydrochloride', 'alpha-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-alpha-(1-methylethyl) benzeneacetonitrile hydrochloride', 'alpha-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile hydrochloride (1:1)', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, MONOHYDROCHLORIDE, (+/-)-', 'BENZENEACETONITRILE, alpha-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-alpha-(1-METHYLETHYL)-, MONOHYDROCHLORIDE, (+/-)-', 'Benzeneacetonitrile,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)-, monohydrochloride', 'rac-2-(3,4-dimethoxyphenyl)-5-((2-(3,4-dimethoxyphenyl)ethyl)(methyl)amino)-2-isopropylpentanenitrile hydrochloride', 'rac-4-cyano-4-(3,4-dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-N,5-dimethylhexan-1-aminium chloride', 'VERAPAMIL', 'Verapamil (hydrochloride)', '152-11-4']	454.283158	3.1340200000000014	positive	mcedrug	pluskal_fda_drugs_5005_O22_id
AHFWIQIYAXSLBA-RQXATKFSSA-N	AHFWIQIYAXSLBA	OCC1OC(c2cc(Cc3cc4ccccc4s3)c(F)cc2)C(O)C(O)C1O	OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Ipragliflozin	['Ipragliflozin', '761423-87-4', 'suglat', 'ASP1941', 'ASP-1941', 'Ipragliflozin [INN]', 'Ipragliflozin (ASP1941)', '(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol', '3N2N8OOR7X', 'CHEMBL2018096', '(1S)-1,5-Anhydro-1-c-[3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl]-D-glucitol', 'Ipragliflozin (INN)', '(2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)-4-fluorophenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol', '(1S)-1,5-Anhydro-1-C-(3-((1-benzothiophen-2-yl)methyl)-4-fluorophenyl)-D-glucitol', 'ASP 1941', 'UNII-3N2N8OOR7X', 'MFCD19443744', 'ipragliflozin-L-proline', 'IPRAGLIFLOZIN [MI]', 'SCHEMBL337645', 'IPRAGLIFLOZIN [WHO-DD]', 'GTPL9394', 'AHFWIQIYAXSLBA-RQXATKFSSA-N', 'CHEBI:134724', 'DTXSID701032738', 'AMY38779', 'EX-A2770', 'BDBM50381554', 's8637', 'AKOS025405258', 'CCG-268693', 'DB11698', 'NCGC00378606-02', 'AC-29008', 'AS-39358', 'HY-14894', 'NS00072296', 'D10196', 'Q17193526', '(1S)-1,5-anhydro-1-(3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl)-D-glucitol', '(1S)-1,5-anhydro-1-[3-(1-benzothien-2-ylmethyl)-4-fluorophenyl]-D-glucitol', '(1S)-1,5-anhydro-1-C-[3-(1-benzothiophene-2-ylmethyl)-4-fluorophenyl]-D-glucitol', 'D-Glucitol,1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-, (1S)-', '(2S,3R,4R,5S,6R)-2-{3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl}-6-(hydroxymethyl)oxane-3,4,5-triol', 'D-GLUCITOL, 1,5-ANHYDRO-1-C-(3-(BENZO(B)THIEN-2-YLMETHYL)-4-FLUOROPHENYL)-, (1S)-', 'D-Glucitol, 1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-, (1S)-; (1S)-1,5-Anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-D-glucitol; ASP 1941; Ipragliflozin; Suglat', 'Ipragliflozin', 'Ipragliflozin', '761423-87-4']	404.109373	1.553549999999999	negative	mcedrug	pluskal_fda_drugs_5005_O22_id
YPBATNHYBCGSSN-VWPFQQQWSA-N	YPBATNHYBCGSSN	CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	MEZLOCILLIN	['MEZLOCILLIN', '51481-65-3', 'Mezlin', 'Mezlocilina', 'Mezlocillinum', 'Mezlocilline', 'Multocillin', 'MEZLOCILLIN SODIUM', 'Baypen', 'CHEBI:6919', '(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Mezlocillin acid', 'OH2O403D1G', '(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'DTXSID1023316', 'Bay-f 1353', 'BAY-F-1353', '6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid', 'NCGC00167470-01', '(2S,5R,6R)-3,3-Dimethyl-6-((R)-2-(3-(methylsulfonyl)-2-oxo-1-imidazolidinecarboxamido)-2-phenylacetamido)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-6-((R)-2-(3-(methylsulfonyl)-2-oxoimidazolidine-1-carboxamido)-2-phenylacetamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '59798-30-0', 'Mezlocillin (USAN/INN)', 'Mezlocilina [INN-Spanish]', 'Mezlocilline [INN-French]', 'Mezlocillinum [INN-Latin]', 'UNII-OH2O403D1G', 'Mezlocillin [USAN:INN:BAN]', 'Mezlocillin,(S)', '(2S,5R,6R)-3,3-Dimethyl-6-[(R)-2-[3-(methylsulfonyl)-2-oxo-1-imidazolidinecarboxamido]-2-phenylacetamido]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'EINECS 257-233-8', 'MEZLOCILLIN [MI]', 'MEZLOCILLIN [INN]', 'MEZLOCILLIN [USAN]', 'Epitope ID:120371', 'MEZLOCILLIN [VANDF]', 'CHEMBL1731', 'MEZLOCILLIN [MART.]', 'SCHEMBL34075', 'MEZLOCILLIN [WHO-DD]', 'DTXCID603316', 'GTPL12272', 'HY-B1466A', 'Tox21_112474', 'AKOS016010407', 'DB00948', '(methylsulfonyl)-2-oxoimidazolidine-1-', 'carboxamido)-2-phenylacetamido)-7-oxo-', 'NCGC00167470-03', 'NCGC00167470-05', '6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid', 'AS-11668', 'CAS-51481-65-3', 'CS-0013695', 'NS00004129', 'C07221', 'D05021', 'A828617', 'EN300-19734688', '(2S,5R,6R)-3,3-dimethyl-6-((R)-2-(3-', 'Q3307752', '(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxidanylidene-imidazolidin-1-yl)carbonylamino]-2-phenyl-ethanoyl]amino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[[(3-methylsulfonyl-2-oxo-1-imidazolidinyl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(2R)-2-[(3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(2R)-2-{[(3-methanesulfonyl-2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-6-(((((3-(METHYLSULFONYL)-2-OXO-1-IMIDAZOLIDINYL)CARBONYL)AMINO)PHENYLACETYL)AMINO)-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((((3-(methylsulfonyl)-2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[(2R)-2-[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]-2-phenylacetyl]amino]-7-oxo-, (2S,5R,6R)-', 'Mezlocillin (sodium)', '42057-22-7', 'MEZLOCILLIN', 'Mezlocillin (sodium)', '42057-22-7']	539.114455	-0.2885099999999979	both	mcedrug	pluskal_fda_drugs_5005_O22_id
AZFLJNIPTRTECV-FUMNGEBKSA-N	AZFLJNIPTRTECV	CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N	C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N	Dienogest	['Dienogest', '65928-58-7', 'Dienogestrel', 'Dienogestril', 'STS 557', 'Dienogestum', 'Dinagest', 'Endometrion', 'STS-557', 'Visanne', 'MJR-35', 'BAY86-5258', '17alpha-17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile', '46M3EV8HHE', 'ZK 37659', 'CHEBI:70708', '17-alpha-Cyanomethyl-17-beta-hydroxy-estra-4,9(10)-dien-3-one', 'M 18575', 'M-18575', '2-((8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)acetonitrile', '2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile', 'ZK-37659', '17-Hydroxy-3-oxo-19-nor-17alpha-pregna-4,9-diene-21-nitrile', 'Dienogest [INN]', 'Dienogestum [Latin]', '(17-hydroxy-3-oxoestra-4,9-dien-17beta-yl)acetonitrile', '17alpha-Cyanomethyl-17beta-hydroxyestra-4,9(10)-dien-3-one', '[(17beta)-17-hydroxy-3-oxoestra-4,9-dien-17-yl]acetonitrile', 'UNII-46M3EV8HHE', 'Dienogest [USAN:INN:BAN]', 'Endometrion (TN)', 'Dienogest; Dienogestril; Dinagest; STS 557; (17alpha)-17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile; 17alpha-Cyanomethyl-17beta-hydroxyestra-4,9-dien-3-one', 'BAY 86-5258', 'DIENOGEST [JAN]', 'DIENOGEST [MI]', 'DIENOGEST [USAN]', '17-alpha-Cyanomethyl-17-beta-hydroxyestra-4,9(10)-diene-3-one', 'DIENOGEST [VANDF]', '19-Norpregna-4,9-diene-21-nitrile, 17-hydroxy-3-oxo-, (17alpha)-', 'DIENOGEST [MART.]', '17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile', 'DIENOGEST [WHO-DD]', 'SCHEMBL37293', 'Dienogest (JAN/USAN/INN)', 'GTPL7654', 'STS557', 'DIENOGEST [ORANGE BOOK]', 'Dienogest for system suitability', 'CHEMBL1201864', 'DIENOGEST [EP MONOGRAPH]', 'Dienogest, >=98% (HPLC)', 'SH-T00660AA', 'DTXSID80891478', 'AZFLJNIPTRTECV-FUMNGEBKSA-N', 'BCP22681', 'HY-B0084', 'MFCD00868356', 's1251', '19-Norpregna-4,9-diene-21-nitrile, 17-hydroxy-3-oxo-, (17-alpha)-', 'AKOS015840152', 'AKOS015896680', 'AC-2166', 'CCG-267594', 'CS-1782', 'DB09123', 'NCGC00346502-04', 'D5230', 'NS00000598', 'D03799', 'AB01566807_01', 'EN300-6477654', 'Q139160', 'SR-01000942230', 'SR-01000942230-1', 'BRD-K50853363-001-02-3', 'Dienogest, EuropePharmacopoeia (EP) Reference Standard', 'Z2235801839', '[(17?)-17-Hydroxy-3-oxoestra-4,9-dien-17-yl]acetonitrile', '19-NORPREGNA-4,9-DIENE-21-NITRILE, 17-HYDROXY-3-OXO-, (17.ALPHA.)-', 'Dienogest for system suitability, EuropePharmacopoeia (EP) Reference Standard', '2-[(1R,3aS,3bS,11aS)-1-hydroxy-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]acetonitrile', 'Dienogest', 'Dienogest', '65928-58-7']	311.188529	3.837180000000002	missing	mcedrug	pluskal_fda_drugs_5005_O22_id
WDVSHHCDHLJJJR-UHFFFAOYSA-N	WDVSHHCDHLJJJR	Nc1cc2nc3cc(N)ccc3cc2cc1	Nc1cc2nc3cc(N)ccc3cc2cc1	Proflavine	['Proflavine', 'acridine-3,6-diamine', 'Proflavin', '92-62-6', '3,6-Diaminoacridine', '3,6-ACRIDINEDIAMINE', 'Isoflav base', 'Proflavine hemisulfate', 'Proflavine [INN]', 'Proflavina', 'Proflavinum', '2,8-Diaminoacridinium', 'Acridine, 3,6-diamino-', '3,7-Diamino-5-azaanthracene', '2,8-Diaminoacridine', '1811-28-5', 'Proflavine (hemisulfate)', 'CY3RNB3K4T', 'CHEBI:8452', 'Profura', 'Progarmed', '3,6-Diaminoacridine hemisulfate salt', 'Proflavinum [INN-Latin]', 'PRL', 'Proflavina [INN-Spanish]', 'Proflavin hemisulfate;3,6-Diaminoacridine hemisulfate', '2,8-Diaminoacridine (European)', 'CCRIS 1244', 'MFCD00149650', 'HSDB 7071', 'NCGC00166245-01', 'EINECS 202-172-4', 'UNII-CY3RNB3K4T', 'BRN 0166050', 'AI3-52128', '1bcu', '1qvt', '1qvu', '3,6-Acridinediamine hydrochloride', '3,6-diaminoacridin', 'proflavine-hemisulfate', 'PROFLAVINE [MI]', 'PROFLAVINE [HSDB]', 'PROFLAVINE [VANDF]', 'NCIMech_000209', 'PROFLAVINE [WHO-DD]', 'SCHEMBL27386', '5-22-11-00322 (Beilstein Handbook Reference)', 'AE-562/12222295', 'CHEMBL55400', 'Proflavine;3,6-Diaminoacridine', 'SCHEMBL8149677', 'YSCH0132', 'DTXSID9043776', 'BDBM12590', 'WDVSHHCDHLJJJR-UHFFFAOYSA-', '2v57', 'Proflavine hemisulfate salt hydrate', 'HY-B1741', '>96.0%(T)(HPLC)', 'MFCD00005030', 'AKOS005449844', 'AT13412', 'CCG-339542', 'DB01123', 'NCGC00166245-02', 'NCI60_004643', 'NCI60_004767', 'NCI60_032077', 'TS-08258', 'CS-0013756', 'NS00008797', 'S5776', 'AB00375967-03', 'AB00375967_04', '(6-aminoacridin-3-yl)amine;sulfuric acid;hydrate', 'A909942', 'Q420454', 'SR-01000883943', 'SR-01000883943-1', 'InChI=1/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2', 'Proflavine', 'Proflavine (hemisulfate)', '1811-28-5']	209.095297	0.9343400000000002	positive	mcedrug	pluskal_fda_drugs_5005_O22_id
NFDFQCUYFHCNBW-SCGPFSFSSA-N	NFDFQCUYFHCNBW	CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1	C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1	dienestrol	"['dienestrol', 'Dienoestrol', 'Dehydrostilbestrol', 'Cycladiene', 'E,E-Dienestrol', 'Dienol', 'Restrol', 'Estraguard', 'Follidiene', 'Oestrodiene', 'Estroral', '13029-44-2', 'Estragard', 'Gynefollin', 'Oestrasid', 'Oestroral', 'Dinovex', 'Retalon', '84-17-3', '(E,E)-Dienestrol', 'Estrodienol', 'Hormofemin', 'Dehydrostilboestrol', 'Oestrodienol', 'Willnestrol', 'Agaldog', 'Dinestrol', 'Follormon', 'Oestrovis', 'Sexadien', 'Teserene', 'alpha-Dienestrol', 'para-Dien', 'Dienestrolum', 'Dienesterol', 'Dienestrolo', ""p,p'-(Diethylideneethylene)diphenol"", 'Dienoestrolum', 'Di(p-oxyphenyl)-2,4-hexadiene', 'Dienoestrol bp', '3,4-Bis(4-hydroxyphenyl)-2,4-hexadiene', ""4,4'-(Diethylideneethylene)diphenol"", 'Dienestrol [INN]', '3,4-Bis(p-hydroxyphenyl)-2,4-hexadiene', ""4,4'-hexa-2,4-diene-3,4-diyldiphenol"", '4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol', 'Di(para-oxyphenyl)-2,4-hexadiene', 'Dienestrolum [INN-Latin]', 'UNII-RRW32X4U1F', ""4,4'-Hydroxy-gamma,delta-diphenyl-beta,delta-hexadiene"", 'RRW32X4U1F', 'NSC 59809', 'CCRIS 9121', 'Dienestrol trans-form', 'MLS000069528', ""para,para'-(Diethylideneethylene)diphenol"", ""Phenol, 4,4'-(diethylideneethylene)di-"", ""4,4'-(1,2-Diethylidene-1,2-ethanediyl)bisphenol"", 'Dienestrol, .alpha.-', 'HSDB 3313', '3,4-Bis(para-hydroxyphenyl)-2,4-hexadiene', '2,4-Hexadiene, 3,4-bis(4-hydroxyphenyl)-', 'EINECS 201-519-7', 'NSC-59809', '.alpha.-dienestrol diacetate', 'Dienestrol [USP:INN:BAN]', 'SMR000058597', ""4,4'-((2E,4E)-hexa-2,4-diene-3,4-diyl)diphenol"", ""4,4'-Dihydroxy-gamma,delta-diphenyl-beta,delta-hexadiene"", 'CHEBI:4518', ""(E,E)-4,4'-(Diethylideneethylene)diphenol"", 'Dienestrol diacetate, .alpha.-', 'DV', 'DTXSID7022382', 'DTXCID50809641', ""Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-, (E,E)-"", ""Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-"", 'Dienestrol (E,E)', ""Phenol, 4,4'-(diethylideneethylene)di-, trans-, (E,E)-"", ""Phenol, 4,4'-((1E,2E)-1,2-diethylidene-1,2-ethanediyl)bis-"", ""Phenol, 4,4'-[(1E,2E)-1,2-diethylidene-1,2-ethanediyl]bis-"", ""4,4'-(Hexa-2,4-diene-3,4-diyl)diphenol"", 'Dienestrolum (INN-Latin)', 'DIENESTROL (MART.)', 'DIENESTROL [MART.]', 'Dienestrol (USP:INN:BAN)', 'Dienestrolo [DCIT]', 'DIENESTROL (EP IMPURITY)', 'DIENESTROL [EP IMPURITY]', 'DIENESTROL (USP IMPURITY)', 'DIENESTROL [USP IMPURITY]', ""PHENOL, 4,4'-(1,2-DIETHYLIDENE-1,2-ETHANEDIYL)BIS-, (E,E)"", 'Dienestrol (USP/INN)', 'SR-01000003032', 'DV (TN)', 'CAS-84-17-3', 'Prestwick_52', 'NCGC00016335-01', 'Dienoestrol [Nonsteroidal oestrogens]', 'DIENESTROL, alpha-', 'DIENESTROL [MI]', 'Opera_ID_421', '4-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol', 'alpha-dienestrol diacetate', 'Prestwick2_000798', 'Prestwick3_000798', 'Spectrum5_000875', 'DIENESTROL [HSDB]', 'DIENESTROL [VANDF]', 'CHEMBL1018', 'DIENESTROL [WHO-DD]', 'SCHEMBL52170', 'BSPBio_000936', 'BSPBio_002177', 'MLS001077274', 'MLS002207222', 'MLS002222156', 'SPECTRUM1500241', ""4,4'-(2E,4E)-hexa-2,4-diene-3,4-diyldiphenol"", 'BPBio1_001030', 'cid_667476', 'GTPL7160', 'SCHEMBL2896853', 'DIENESTROL [ORANGE BOOK]', 'BDBM40491', 'HMS502G13', 'DTXSID20873495', 'G03CB01', 'G03CC02', 'HMS1570O18', 'HMS1920G04', 'HMS2091M14', 'HMS2097O18', 'HMS2232M11', 'HMS3714O18', 'Pharmakon1600-01500241', 'DIENESTROL TRANS-FORM [MI]', 'HY-B1403', 'Tox21_110378', 'CCG-40189', 'MFCD00050983', 'NSC756734', 's1858', 'AKOS015902490', 'Tox21_110378_1', '1ST2217', 'CS-4911', 'DB00890', 'NSC-756734', 'IDI1_000771', 'NCGC00018153-03', 'NCGC00018153-04', 'NCGC00018153-05', 'NCGC00018153-06', 'NCGC00018153-07', 'NCGC00018153-10', 'NCGC00022210-03', 'NCGC00022210-04', 'NCGC00178779-01', 'NCGC00178779-02', 'AC-13162', 'BS-17610', 'SBI-0051344.P003', 'D0449', 'NS00009951', 'C08090', 'D00898', 'D81865', 'Dienestrol, VETRANAL(TM), analytical standard', 'AB00051967_16', 'A936711', 'EN300-24161605', 'J-005782', 'Q5274949', 'SR-01000003032-2', 'SR-01000003032-4', ""4,4'-[(2E,4E)-2,4-Hexadiene-3,4-diyl]diphenol"", 'BRD-K55106630-001-01-0', 'BRD-K95309561-001-05-6', 'BRD-K95309561-001-15-5', ""4,4'-Hydroxy-gamma, delta-diphenyl-beta, delta-hexadiene"", 'Dienestrol, European Pharmacopoeia (EP) Reference Standard', 'Dienestrol, United States Pharmacopeia (USP) Reference Standard', ""4,4'-Dihydroxy-.gamma.,.delta.-diphenyl-.beta.,.delta.-hexadiene"", 'dienestrol', 'Dienestrol', '84-17-3']"	266.13068	3.5703600000000018	negative	mcedrug	pluskal_fda_drugs_5005_O22_id
MLKXDPUZXIRXEP-MFOYZWKCSA-N	MLKXDPUZXIRXEP	CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1	sulindac	['sulindac', 'Clinoril', '38194-50-2', 'Arthrocine', 'Sulindacum', 'Aflodac', 'Artribid', 'Mobilin', 'Sulindaco', 'Sulreuma', 'Sulindac sulfoxide', 'Algocetil', 'Citireuma', 'Clisundac', 'Imbaral', 'Reumofil', 'Sulinol', 'Sudac', '(Z)-2-(5-Fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetic acid', 'cis-Sulindac', 'Sulindacum [INN-Latin]', 'Sulindaco [INN-Spanish]', 'cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid', 'CCRIS 3305', 'CHEBI:9352', '(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid', 'cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid', 'UNII-184SNS8VUH', 'EINECS 253-819-2', '184SNS8VUH', 'MK-231', 'NSC-757344', 'BRN 2951842', '2-[(1Z)-5-fluoro-1-[(4-methanesulfinylphenyl)methylidene]-2-methyl-1H-inden-3-yl]acetic acid', 'DTXSID4023624', 'MK 231', '1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-, (Z)-', 'EINECS 256-402-3', 'CHEMBL15770', 'DTXCID703624', 'Sulindac [USAN:USP:INN:BAN:JAN]', 'NSC 757344', 'NCGC00015970-02', 'Sulindacum (INN-Latin)', 'CAS-38194-50-2', 'Sulindaco (INN-Spanish)', 'SULINDAC (MART.)', 'SULINDAC [MART.]', 'SULINDAC (USP-RS)', 'SULINDAC [USP-RS]', 'cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidenyl)indene-3-acetic acid', '(Z)-(1)-5-Fluoro-2-methyl-1-((4-(methylsulphinyl)phenyl)methylene)-1H-indene-3-acetic acid', 'Reumyl', 'SULINDAC (EP MONOGRAPH)', 'SULINDAC [EP MONOGRAPH]', 'SULINDAC (USP MONOGRAPH)', 'SULINDAC [USP MONOGRAPH]', 'Sulindac (USAN:USP:INN:BAN:JAN)', '(S,Z)-2-(5-Fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetic acid', '1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-, (1Z)-', 'Clinoril (TN)', '1H-INDENE-3-ACETIC ACID, 5-FLUORO-2-METHYL-1-((4-(METHYLSULFINYL)PHENYL)METHYLENE)-, (1Z)-', '{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid', 'SR-01000075237', '32004-68-5', 'Moblilin', '(Z)-2-[5-Fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl]acetic Acid', 'EINECS 250-893-8', 'Sulindac 100 microg/mL in Acetonitrile', 'Tocris-1707', 'SULINDAC [INCI]', 'SULINDAC [USAN]', 'SULINDAC [INN]', 'SULINDAC [JAN]', 'SULINDAC [MI]', 'SULINDAC [VANDF]', 'Prestwick3_000073', 'Spectrum5_001024', 'Lopac-S-8139', 'SULINDAC [WHO-DD]', 'S 8139', 'Sulindac, >=98.0%', 'SCHEMBL4202', 'SCHEMBL4203', '2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid', '5-Fluoro-2-methyl-1-((4-(methylsulphinyl)phenyl)methylene)-1H-indene-3-acetic acid', 'Lopac0_001070', 'BSPBio_000285', 'BSPBio_002890', 'MLS001056554', 'SPECTRUM1500556', 'Sulindac (JP17/USP/INN)', 'SULINDAC [ORANGE BOOK]', 'BPBio1_000315', 'GTPL5425', 'CHEBI:93811', 'HMS501O03', 'M01AB02', '((1Z)-5-fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetic acid', '(Z)-5-fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid', '2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylene]inden-1-yl]acetic acid', 'cMAP_000021', 'HMS1921C11', 'HMS2092K15', 'HMS2095O07', 'HMS2231N24', 'HMS3259K06', 'HMS3263E22', 'HMS3414N11', 'HMS3649P19', 'HMS3678N09', 'HMS3712O07', 'HMS3884K18', 'Pharmakon1600-01500556', 'HY-B0008', 'Tox21_110270', 'Tox21_301418', 'Tox21_501070', 'BDBM50012899', 'BDBM50103504', 'CCG-39264', 'NSC757344', 's2007', 'AKOS015895412', 'Tox21_110270_1', 'CS-0569', 'DB00605', 'KS-5153', 'LP01070', 'NC00540', 'SDCCGSBI-0051040.P005', '(Z)-2-(5-Fluoro-2-methyl-1-(4-(methylsulfinyl)-benzylidene)-1H-inden-3-yl)acetic acid', '(Z)-5-Fluoro-2-methyl-1-[[4-(methyl-sulfinyl)phenyl]methylene]-1H-indene-3-acetic acid', '1H-Indene-3-aceticacid, 5-fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-, (1Z)-', 'IDI1_000601', 'NCGC00015970-01', 'NCGC00015970-03', 'NCGC00015970-04', 'NCGC00015970-05', 'NCGC00015970-06', 'NCGC00015970-07', 'NCGC00015970-08', 'NCGC00015970-11', 'NCGC00025268-01', 'NCGC00025268-02', 'NCGC00025268-03', 'NCGC00094349-01', 'NCGC00094349-02', 'NCGC00255143-01', 'NCGC00261755-01', 'NCGC00381714-10', 'BP-30208', 'BS166205', 'LS-14757', 'SMR000326718', 'SBI-0051040.P004', 'Sulindac, meets USP testing specifications', 'AB00513800', 'EU-0101070', 'NS00006901', 'SW219748-1', 'U0099', 'C01531', 'D00120', 'AB00052105-07', 'AB00052105_08', 'AB00052105_09', 'EN300-7363233', 'Q963093', 'J-008554', 'J-012337', 'SR-01000075237-2', 'SR-01000075237-3', 'SR-01000075237-5', 'SR-01000075237-7', 'BRD-A13946108-001-04-9', 'BRD-A13946108-001-08-0', 'SR-01000075237-13', 'Sulindac, European Pharmacopoeia (EP) Reference Standard', 'Sulindac, United States Pharmacopeia (USP) Reference Standard', 'cis-5-fluoro-2-methyl-1-(p-(methylsulfinyl)benzylidene)indene-3-acetic acid', '(1Z)-(5-Fluoro-2-methyl-1-(4-((RS)-methylsulfinyl)benzylidene)-lH-inden-3-yl)acetic acid', '(Z)-5-Fluoro-2-methyl-1-[(p-methylsulfinyl)benzylidene]-1H-indene-3-acetic Acid', '(Z)-5-fluoro-2-methyl-1-[[4-(methylsulfinyl)-phenyl]methylene]-1H-indene-3-acetic acid', '{(1z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1h-indene-3-yl}acetic acid', 'Sulindac|(1Z)-5-Fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-1H-indene-3-acetic acid', 'sulindac', 'Sulindac', '38194-50-2']	356.088244	4.093360000000002	positive	mcedrug	pluskal_fda_drugs_5005_O22_id
PBGKTOXHQIOBKM-FHFVDXKLSA-N	PBGKTOXHQIOBKM	CCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC1CSSCC2NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CSSCC(NC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc3cnc[nH]3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O)C(C)O)CSSCC(C(=O)NC(CC(N)=O)C(=O)O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(C)C)NC(=O)C(CO)NC2=O)NC1=O)C(C)C	CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC2=O)NC1=O)C(C)C	Human Insulin, Solution	['Human Insulin, Solution', 'NS00124282', 'Insulin human', 'Insulin (human)', 'Insulina humana', 'Insuline humaine', 'Insulinum humanum', 'HUMAN INSULIN', 'Insulin recombinant', '11061-68-0', 'Humulin', 'Ultraphane', 'Actrapid', 'Biohulin', 'Humuline', 'Insugen', 'Isuhuman', 'Jusuline', 'Novolin', 'Viaject', 'Umulin', 'Insuman Rapid', 'Umulin Rapide', 'Incelligent AF', 'Incelligent SG', 'Human Protaphane', 'Oral-lyn', 'Velosuline HM', 'Velosulin HM', 'Actrapid HM', 'Humulin N', 'Humulin R', 'Humulin S', 'Novolin R', 'H-Tronin', 'Penfil R', 'Regular human insulin', 'insulin (recombinant)', 'Insulin U-500', 'Humulin 70/30', 'Humulin N-U 100', 'Insulin, human synthetic', 'Insulin, Regular, Human', 'Insulin (Macaca mulatta)', 'Insulin human (synthesis)', 'Insulin (Pan troglodytes)', 'Insulina humana [Spanish]', 'Insuline humaine [French]', 'Insulinum humanum [Latin]', 'UNII-1Y17CTI5SR', '1Y17CTI5SR', 'Insulin human (biosynthesis)', 'Insulin (Macaca fascicularis)', 'CHEBI:5931', 'Insulin (Cercopithecus aethiops)', 'ORMD 0801', 'EINECS 234-279-7', 'IN 105', 'Insulin human [USAN:USP:INN:BAN]', 'NN 1953', 'Insulin (ox), 8A-L-threonine-10A-L-isoleucine-30B-L-threonine-', 'A protein that has the normal structure of the natural antidiabetic principle produced by the human pancreas', 'Human Insulin, Solution', 'Insulin (human)', '11061-68-0']	5803.637649	-21.71436000000029	missing	mcedrug	pluskal_fda_drugs_5005_P3_id
GKWPCEFFIHSJOE-UHFFFAOYSA-N	GKWPCEFFIHSJOE	CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1	CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1	Laquinimod	['Laquinimod', '248281-84-7', '5-CHLORO-N-ETHYL-4-HYDROXY-1-METHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE', 'ABR-215062', 'ABR 215062', 'Laquinimod [INN]', 'CIVENTICHEM CV-4057', 'ABR215062', 'TV-5600 FREE ACID', '908SY76S4G', 'ABR-215062 FREE ACID', '5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide', '3-Quinolinecarboxamide, 5-chloro-N-ethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-N-phenyl-', 'N-Ethyl-N-phenyl-1,2-dihydro-4-hydroxy-5-chloro-1-methyl-2-oxoquinoline-3-carboxamide', 'SMR004701305', 'Laquinimod (ABR-215062)', 'Lanquinimod', 'UNII-908SY76S4G', 'LAQUINIMOD [MI]', 'LAQUINIMOD [WHO-DD]', 'Laquinimod,ABR-215062', 'SCHEMBL39440', 'SCHEMBL39441', 'MLS006010210', 'MLS006010286', 'CHEMBL66092', 'GTPL7639', 'ABR-215062 (Laquinimod)', 'AMY6804', 'DTXSID30179536', 'EX-A079', 'Laquinimod pound notABR215062', 'CHEBI:134738', 'GKWPCEFFIHSJOE-UHFFFAOYSA-N', 'HMS3656N08', 'BCP04521', 'MFCD08689859', 's2787', 'AKOS005146322', 'AKOS025395670', 'BCP9000840', 'CCG-268120', 'CS-0839', 'DB06685', 'PB32648', '5-Chloro-N-Et-4-hydroxy-1-methyl-2-oxo-N-Ph-1,2-dihydroquinoline-3-carboxamide', 'N-Ethyl-N-phenyl-5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide', 'NCGC00346701-01', 'NCGC00346701-07', 'BS-16743', 'HY-13010', 'LAQUINIMOD,5-CHLORO-4-HYDROXY-1-METHYL-2-OXO-1,2-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID ETHYL-PHENYL-AMIDE', 'BCP0726000056', 'NS00073179', 'SW220142-1', 'J-521632', 'Q3487584', '5-Chloro-4-hydroxy-1-methyl-2-oxo-N-ethyl-N-phenyl-1,2-dihydroquinoline-3-carboxamide', 'N-Ethyl-N-phenyl-5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide', 'Laquinimod', 'Laquinimod', '248281-84-7']	356.09277	3.1379400000000013	both	mcedrug	pluskal_fda_drugs_5005_P3_id
SGTNSNPWRIOYBX-MHZLTWQESA-N	SGTNSNPWRIOYBX	COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	COc1c(OC)cc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	(-)-verapamil	['(-)-verapamil', '36622-29-4', '(S)-VERAPAMIL', '(S)-(-)-verapamil', '(S) Verapamil', '(-)-(S)-verapamil', 'CHEMBL36148', '(-)-3-(3,4-dimethoxyphenyl)-6-[(5,6-dimethoxyphenethyl)methylamino]hexane-3-carbonitrile', '(S)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile', 'CHEBI:77736', '(2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile', '9P7619E627', '(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', 's-verapamil', 'verapamil-s', '4YH', 'Tocris-0654', 'starbld0017717', 'Lopac-V-4629', 'CAS-152-11-4', 'NCIMech_000868', 'VERAPAMIL, (-)-', 'BIDD:GT0587', 'SCHEMBL14874635', 'SGTNSNPWRIOYBX-MHZLTWQESA-N', 'DTXSID301017708', 'UNII-9P7619E627', 'VERAPAMIL (S)-FORM [MI]', '2-(3,4-dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile', 'EINECS 253-133-3', 'BDBM50005628', 'NCGC00016083-01', 'NCGC00016083-02', 'NCGC00016083-03', 'NCGC00016083-12', 'NCGC00016412-01', 'NCGC00024710-01', 'NCGC00686699-01', 'Q27147328', '(-)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile', '2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile(verapamil)', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, (.ALPHA.S)-', 'BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, (S)-', 'Benzeneacetonitrile, alpha-(3((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha(1-methylethyl)-, (alpha,S)-', '(S)-Verapamil (hydrochloride)', '36622-28-3', '(-)-verapamil', '(S)-Verapamil (hydrochloride)', '36622-28-3']	454.283158	3.1340200000000014	positive	mcedrug	pluskal_fda_drugs_5005_P3_id
WUWFMDMBOJLQIV-UHFFFAOYSA-N	WUWFMDMBOJLQIV	NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1	NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1	Tosufloxacin	['Tosufloxacin', '100490-36-6', '108138-46-1', 'tosufloxacin tosilate', 'Abbott 61827', 'Ozex', 'Abbott-61827', 'A 61827', 'A 67107', '7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid', 'A-61827', 'CHEBI:77581', 'GHJ553KQPS', '7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid', '100490-36-6 (free base)', '1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-', '1,8-Naphthyridine-3-carboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-', 'Tosufloxacin (USAN)', 'TFLX', 'TOSUFLOXACIN [USAN]', 'A-67107', 'T-3262', 'CCRIS 6304', 'NCGC00167536-01', 'UNII-GHJ553KQPS', 'Tosufloxacin [USAN:INN]', 'Tosufloxacin 100 microg/mL in Acetonitrile', 'BRN 4913117', 'SR-01000763339', '( inverted exclamation markA)-7-(3-Amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic aci', 'TOSUFLOXACIN [MI]', 'TOSUFLOXACIN [INN]', 'SCHEMBL34354', 'TOSUFLOXACIN [MART.]', 'TOSUFLOXACIN [WHO-DD]', 'CHEMBL273348', 'DTXSID2044135', 'GTPL12878', 'Tosufloxacin;100490-36-6', 'HMS2090B18', 'BCP12643', 'HY-B1802', 'RKL10085', 'BDBM50230834', 'AKOS015960741', 'AC-3509', 'NCGC00167536-02', '1,8-Naphthyridine-3-carboxylicacid,7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-', 'TS-09981', 'CS-0013843', 'FT-0631007', 'FT-0696994', 'NS00011866', 'D02317', 'AB00698260-12', 'AB00698260-14', 'EN300-19766363', 'Q3995932', 'SR-01000763339-3', 'Z2681892005', '()-7-(3-Amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic aci', '(+/-)-7-(3-AMINO-1-PYRROLIDINYL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID', '1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 7-(3-AMINO-1-PYRROLIDINYL)-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-, (+/-)-', '7-(3-Amino-1-pyrrolidinyl-1-(2,4-diflurophenyl)-6-fluro-1,4-dihydro-4-oxo-naphthyridine-3-carboxylic acid', '7-(3-Amino-pyrrolidin-1-yl)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid', '7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylicacid', 'Tosufloxacin (tosylate hydrate)', '1400591-39-0', 'Tosufloxacin', 'Tosufloxacin (tosylate hydrate)', '1400591-39-0']	404.109625	1.8847400000000003	both	mcedrug	pluskal_fda_drugs_5005_P3_id
KVWDHTXUZHCGIO-UHFFFAOYSA-N	KVWDHTXUZHCGIO	Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1	Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1	olanzapine	['olanzapine', '132539-06-1', 'Zyprexa', 'Olansek', 'Zalasta', 'Zyprexa Zydis', 'Zyprexa Velotab', 'Zyprexa Intramuscular', 'Olanzapine Mylan', 'olanzapina', 'Zolafren', 'Zypadhera', 'Olazax', 'LY-170053', 'Olanzapine Teva', 'Olazax Disperzi', '2-Methyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine', 'Olanzapine Glenmark', 'olanzapinum', '2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine', 'Olzapin', 'Lanzac', 'Oferta', 'Olanzapine cipla', 'Olanzapine apotex', 'LY 170053', 'C17H20N4S', 'Olanzapine Neopharma', 'LY170053', '2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine', 'Olanzapin', 'Olanzapine Glenmark Europe', 'UNII-N7U69T4SZR', 'N7U69T4SZR', '10H-thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-', 'CHEBI:7735', 'DTXSID9023388', 'HSDB 8155', '2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine', 'CHEMBL715', '2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine', 'DTXCID503388', 'LYBALVI COMPONENT OLANZAPINE', 'Olanzapine [USAN:USP:INN:BAN]', 'SYMBYAX COMPONENT OLANZAPINE', 'MFCD00866702', 'OLANZAPINE COMPONENT OF LYBALVI', 'OLANZAPINE COMPONENT OF SYMBYAX', '5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),5,8,11,13-hexaene', 'NCGC00096077-03', '10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-', 'OLANZAPINE (MART.)', 'OLANZAPINE [MART.]', 'OLANZAPINE (USP-RS)', 'OLANZAPINE [USP-RS]', 'OLANZAPINE (EP MONOGRAPH)', 'OLANZAPINE [EP MONOGRAPH]', 'OLANZAPINE (USP MONOGRAPH)', 'OLANZAPINE [USP MONOGRAPH]', 'Midax', 'Olanzapine (USAN:USP:INN:BAN)', '2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine', 'Olanzapine  Teva', 'SMR000466345', 'CAS-132539-06-1', 'SR-01000759343', 'ALKS-7921', 'ZYPREXAZydis', 'Olanzapine; 2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine; LY 170053; Lanzac; Zyprexa', 'Olanzapine- Bio-X', 'ZYPREXAIntramuscular', 'Olanzapine (Zyprexa)', 'KS-1090', 'PS15 - Olanzapine', 'OLANZAPINE [MI]', 'OLANZAPINE [INN]', 'OLANZAPINE [JAN]', 'OLANZAPINE [USAN]', 'OLANZAPINE [VANDF]', 'GTPL47', 'OLANZAPINE [WHO-DD]', 'BIDD:PXR0138', 'SCHEMBL28763', 'Olanzapine (JAN/USP/INN)', 'US8802672, Olanzapine', 'MLS000759457', 'MLS001165781', 'MLS001195646', 'MLS001424057', 'BIDD:GT0332', 'OLANZAPINE [EMA EPAR]', 'SCHEMBL117695', 'SPECTRUM1505024', 'Olanzapine (LY-170053)', 'OLANZAPINE [ORANGE BOOK]', 'Olanzapine, >=98% (HPLC)', 'BDBM35254', 'BDBM82479', 'CHEBI:94534', 'AMY7709', 'N05AH03', 'HMS2051H05', 'HMS2089M04', 'HMS2093I04', 'HMS2233F24', 'HMS3374L02', 'HMS3393H05', 'HMS3657I15', 'HMS3714J03', 'HMS3743A09', 'HMS3884J21', 'BCP04917', 'NSC_4585', 'Olanzapine, 1mg/ml in Acetonitrile', 'Tox21_111556', 'AC-665', 'HB1786', 'NSC754829', 'NSC801187', 's2493', '2-Methyl-4-(4-methyl-1-piperazinyl)- 10H-thieno[2,3-b][1,5]benzodiazepine', 'AKOS000282888', 'AKOS005566122', 'Olanzapine 1.0 mg/ml in Acetonitrile', 'Tox21_111556_1', 'BCP9001021', 'CCG-100922', 'CS-1114', 'DB00334', 'NC00172', 'NSC-754829', 'NSC-801187', 'NCGC00096077-01', 'NCGC00096077-04', 'NCGC00096077-05', 'NCGC00096077-06', 'NCGC00096077-18', 'NCGC00389791-02', 'BO164166', 'HY-14541', 'Olanzapine ( 1.0 mg/mL in Acetonitrile)', 'SBI-0206786.P001', 'CAS_132539-06-1', 'FT-0673219', 'NS00000036', 'O0393', 'SW220248-1', 'C07322', 'D00454', 'EN300-119499', 'AB00639907-06', 'AB00639907-07', 'AB00639907_08', 'AB00639907_09', 'A806453', 'L000455', 'L005958', 'Q201872', 'J-006186', 'SR-01000759343-4', 'SR-01000759343-6', 'Z1521553472', 'Olanzapine, European Pharmacopoeia (EP) Reference Standard', 'Olanzapine, United States Pharmacopeia (USP) Reference Standard', 'Olanzapine, Pharmaceutical Secondary Standard; Certified Reference Material', '(E)-2-methyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine', '2-Methyl-10-(4-methyl-piperazin-1-yl)-4H-3-thia-4,9-diaza-benzo[f]azulene', '2-methyl-4-(4-methyl-1-piperazinyl) -10h-thieno[2,3-b][1,5]benzodiazepine', '2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno(2,3- b)(1,5)benzodiazepine', '2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno-[2,3-b][1,5]benzodiazepine', '2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine #', '2-Methyl-4-(4-methylpiperazin-1-yl)-10H- thieno[2,3-b][1,5]benzodiazepin', 'Olanzapine for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Olanzapine-d8, 100 mug/mL in acetonitrile, ampule of 1 mL, certified reference material', '5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0,3,7]tetradeca-1(10),3(7),5,8,11,13-hexaene', 'olanzapine', 'Olanzapine', '132539-06-1']	312.140868	2.18797	positive	mcedrug	pluskal_fda_drugs_5005_P3_id
VVOAZFWZEDHOOU-UHFFFAOYSA-N	VVOAZFWZEDHOOU	C=CCc1cc(-c2c(O)ccc(CC=C)c2)c(O)cc1	C=CCc1cc(-c2c(O)ccc(CC=C)c2)c(O)cc1	Magnolol	"['Magnolol', '528-43-8', ""5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol"", ""5,5'-Diallyl-2,2'-biphenyldiol"", ""2,2'-Bichavicol"", ""5,5'-Diallyl-2,2'-dihydroxybiphenyl"", 'Dehydrodichavicol', 'NSC 293099', '2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol', '4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol', 'MFCD00016658', '2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol', 'MLS001048917', '001E35HGVF', 'CHEBI:6643', ""5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol"", ""5,5'-Diallylbiphenyl-2,2'-diol"", ""[1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propenyl-"", 'NSC-293099', 'SMR000387108', ""(1,1'-Biphenyl)-2,2'-diol, 5,5'-di-2-propenyl-"", ""2'-Bichavicol"", 'SR-01000758206', 'UNII-001E35HGVF', 'HSDB 7686', 'Magnolol,(S)', 'MAGNOLOL [HSDB]', 'MAGNOLOL [INCI]', 'MAGNOLOL [MI]', 'UPCMLD-DP037', 'cid_72300', 'SCHEMBL132477', 'REGID_for_CID_72300', 'CHEMBL180920', 'DTXSID0044076', 'FEMA NO. 4559', 'UPCMLD-DP037:001', 'BDBM78304', 'HMS2269N09', 'HMS3651O18', 'AMY40661', 'BCP28276', 'HY-N0163', 'AC-931', 'NSC293099', 's2321', 'AKOS005266409', 'CCG-208588', 'CS-5021', 'DS-1284', 'SMP2_000086', 'Magnolol, >=95% (HPLC), from plant', 'NCGC00161609-01', 'NCGC00161609-02', 'SY016075', 'D3971', 'FT-0628104', 'NS00018055', 'SW219728-1', ""2,2'-DIHYDROXY-5,5'-DIALLYLBIPHENYL"", 'EN300-7368364', 'A829277', ""5,5'-Di-2-propenyl-[1,1'-biphenyl]-2,2'-diol"", 'Q-100598', 'Q6732002', 'SR-01000758206-3', 'SR-01000758206-4', 'BRD-K26168087-001-01-4', 'Magnolol, European Pharmacopoeia (EP) Reference Standard', 'Z1741977128', ""[1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propen-1-yl-"", '2-(2-oxidanyl-5-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol', ""5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol"", ""5,5'-DI-2-PROPEN-1-YL-(1,1'-BIPHENYL)-2,2'-DIOL"", '5,5 inverted exclamation mark -Diallyl-2,2 inverted exclamation mark -biphenyldiol', 'Magnolol', 'Magnolol', '528-43-8']"	266.13068	2.8075400000000004	negative	mcedrug	pluskal_fda_drugs_5005_P3_id
CMJCXYNUCSMDBY-ZDUSSCGKSA-N	CMJCXYNUCSMDBY	COC(=O)NC(C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1	COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1	Encorafenib	['Encorafenib', 'LGX818', '1269440-17-6', 'LGX-818', 'Braftovi', 'LGX 818', 'NVP-LGX818-NXA', 'Encorafenib (LGX818)', 'NVP-LGX-818-NXA', 'NVP-LGX818', 'UNII-8L7891MRB6', '8L7891MRB6', 'LGX-818(Encorafenib)', 'DTXSID00155347', 'methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate', 'Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester', '(S)-Methyl (1-((4-(3-(5-chloro-2-fluoro-3-(methylsulfonamido)phenyl)-1-isopropyl-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)propan-2-yl)carbamate', 'CARBAMIC ACID, N-((1S)-2-((4-(3-(5-CHLORO-2-FLUORO-3-((METHYLSULFONYL)AMINO)PHENYL)-1-(1-METHYLETHYL)-1H-PYRAZOL-4-YL)-2-PYRIMIDINYL)AMINO)-1-METHYLETHYL)-, METHYL ESTER', 'METHYL N-((2S)-1-((4-(3-(5-CHLORO-2-FLUORO-3-(METHANESULFONAMIDO)PHENYL)(-1-(PROPAN-2-YL)-1H-PYRAZOL-4-YL(PYRIMIDIN-2-YL)AMINO)PROPAN-2-YL)CARBAMATE', 'Methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate', 'Encorafenib [USAN:INN]', 'encorafenibum', 'Braftovi (TN)', 'ENCORAFENIB [MI]', 'Encorafenib(LGX-818)', 'ENCORAFENIB [INN]', 'ENCORAFENIB [JAN]', 'ENCORAFENIB [USAN]', 'ENCORAFENIB [WHO-DD]', 'Encorafenib (JAN/USAN/INN)', 'GTPL7908', 'SCHEMBL8228295', 'CHEMBL3301612', 'DTXCID7077838', 'ENCORAFENIB [ORANGE BOOK]', 'L01XE46', 'CMJCXYNUCSMDBY-ZDUSSCGKSA-N', 'BDBM221688', 'BCP08458', 'EX-A1587', 'MFCD25976758', 'NSC778304', 'NSC800093', 's7108', 'AKOS027254498', 'CCG-269960', 'DB11718', 'NSC-778304', 'NSC-800093', 'NCGC00378599-03', 'AC-30230', 'AS-35201', 'HY-15605', 'NS00072923', 'D11053', 'US9314464, 9', 'EN300-24699278', 'Q15409405', 'Methyl  N-((2S)-1-((4-(3-(5-chloro-2-fluoro-3-(methanesulfonamido)phenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)propan-2-yl)carbamate', 'Encorafenib', 'Encorafenib', '1269440-17-6']	539.151779	2.38714	both	mcedrug	pluskal_fda_drugs_5005_P3_id
PZRHRDRVRGEVNW-UHFFFAOYSA-N	PZRHRDRVRGEVNW	Cc1c(-c2ccncc2)cc(C#N)c(=O)[nH]1	Cc1c(-c2ccncc2)cc(C#N)c(=O)[nH]1	milrinone	"['milrinone', '78415-72-2', 'Primacor', 'Milrinonum', 'Milrila', 'Milrinona', 'Milrinonum [Latin]', 'Win-47203-2', ""1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile"", 'WIN 47203', 'YM 018', ""2-methyl-6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-carbonitrile"", 'CCRIS 3795', '6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile', 'UNII-JU9YAX04C7', 'EINECS 278-903-6', 'JU9YAX04C7', 'MFCD00133539', '6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile', 'NSC-760072', ""2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile"", 'BRN 3546821', 'DTXSID5023324', 'WIN 47,203-2', 'CHEBI:50693', 'Corotrope', ""1,6-Dihydro-2-methyl-6-oxo-(3,4'-bipyridine)-5-carbonitrile"", 'CHEMBL189', ""(3,4'-BIPYRIDINE)-5-CARBONITRILE, 1,6-DIHYDRO-2-METHYL-6-OXO-"", 'DTXCID103324', ""(3,4'-Bipyridine)-5-carbonitrile, 6-dihydro-2-methyl-6-oxo-"", 'Milrinone [USAN:USP:INN:BAN]', 'Milrinonum (Latin)', 'NSC 760072', 'NCGC00015675-08', 'NCGC00164390-01', 'Milrinona [Spanish]', ""[3,4'-Bipyridine]-5-carbonitrile, 1,6-dihydro-2-methyl-6-oxo-"", 'CAS-78415-72-2', 'MILRINONE (MART.)', 'MILRINONE [MART.]', 'MILRINONE (USP-RS)', 'MILRINONE [USP-RS]', '2-hydroxy-6-methyl-5-pyridin-4-ylpyridine-3-carbonitrile', 'MILRINONE (USP MONOGRAPH)', 'MILRINONE [USP MONOGRAPH]', 'Milrinone (USAN:USP:INN:BAN)', ""1,6-Dihydro-2-methyl-6-oxo-[3,4'-bipyridine]-5-carbonitrile"", 'SMR000058475', 'Milrila (TN)', 'WIN 47203-2', 'SR-01000075524', '3-Cyano-6-methyl-5-(4-pyridyl)-2-pyridone', 'Milrinone- Bio-X', 'Milrinone(Primacor)', '6-Methyl-5-(4-pyridyl)-2-pyridone-3-carbonitrile', 'Milrinone (Primacor)', 'Tocris-1504', '111GE027', 'MILRINONE [INN]', 'MILRINONE [JAN]', 'MILRINONE [MI]', 'MILRINONE [USAN]', '1,2-DIHYDRO-6-METHYL-2-OXO-5-(4-PYRIDINYL)NICOTINONITRILE', 'Prestwick0_001065', 'Prestwick1_001065', 'Prestwick2_001065', 'Prestwick3_001065', 'Lopac-M-4659', 'MILRINONE [VANDF]', 'M1663', ""2-Methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile (Milrinone)"", 'M 4659', 'MILRINONE [WHO-DD]', 'Milrinone (JAN/USP/INN)', 'Lopac0_000737', 'SCHEMBL36947', 'BSPBio_001050', 'MLS000028818', 'MLS001424052', 'MLS006011946', 'BIDD:GT0197', 'SPBio_002965', 'BPBio1_001156', 'GTPL5225', 'SCHEMBL8309385', 'BDBM15296', 'C01CE02', 'HMS1571E12', 'HMS2051L10', 'HMS2090J14', 'HMS2098E12', 'HMS2234A23', 'HMS3262C16', 'HMS3267P12', 'HMS3370H18', 'HMS3393L10', 'HMS3656G06', 'HMS3715E12', 'HMS3742G09', 'Pharmakon1600-01505489', 'AMY40564', 'BCP02956', 'Tox21_112113', 'Tox21_400069', 'Tox21_500737', 'Milrinone, >=97% (TLC), powder', 'NSC760072', 's2484', 'Milrinone - CAS 78415-72-2', 'AKOS015836135', 'Tox21_112113_1', 'AC-4730', 'BCP9000926', 'CCG-101020', 'CCG-204822', 'CS-1367', 'DB00235', 'KS-1440', 'LP00737', 'NC00270', 'SDCCGSBI-0050715.P002', 'NCGC00015675-01', 'NCGC00015675-02', 'NCGC00015675-03', 'NCGC00015675-04', 'NCGC00015675-05', 'NCGC00015675-06', 'NCGC00015675-07', 'NCGC00015675-09', 'NCGC00015675-11', 'NCGC00015675-24', 'NCGC00025189-01', 'NCGC00025189-02', 'NCGC00025189-03', 'NCGC00261422-01', 'BM164671', 'HY-14252', 'SMR004703527', 'SY028050', 'BCP0726000256', 'AB00514027', 'EU-0100737', 'FT-0630859', 'NS00007740', 'SW197308-3', 'C07224', 'D00417', 'EN300-117244', 'AB00514027-02', 'AB00514027-03', 'AB00514027_04', 'AB00514027_05', 'AB00597139-08', 'A839417', 'Q847399', 'SR-01000075524-1', 'SR-01000075524-3', 'SR-01000075524-4', 'SR-01000075524-6', 'W-104284', 'BRD-K67080878-001-05-5', 'Z1501480412', '1,2-dihydro-6-methyl-2-oxo-5-(4 -pyridinyl)nicotinonitrile', ""2-Methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-5-carbonitrile"", 'Milrinone, United States Pharmacopeia (USP) Reference Standard', '1,2-DIHYDRO-6-METHYL-2-OXO-5-(4-PYRIDINYL)-NICOTINONITRILE', '6-methyl-2-oxidanylidene-5-pyridin-4-yl-1H-pyridine-3-carbonitrile', '1,6-Dihydro-2-methyl-6-oxo-(3,4 inverted exclamation mark -bipyridine)-5-carbonitrile', 'milrinone', 'Milrinone', '78415-72-2']"	211.074562	2.02745	both	mcedrug	pluskal_fda_drugs_5005_P3_id
CPMDPSXJELVGJG-UHFFFAOYSA-N	CPMDPSXJELVGJG	COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2	COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2	Nintedanib	['Nintedanib', 'Vargatef', '656247-17-5', 'Intedanib', 'BIBF-1120', '928326-83-4', 'BIBF 1120', 'BIBF1120', 'Nintedanib (BIBF 1120)', '1160294-26-7', '(Z)-methyl 3-((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxylate', 'CID 9809715', 'G6HRD2P839', 'CHEBI:85164', 'Methyl (3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate', '(Z)-Methyl 3-((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)-phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxylate', 'Methyl (3Z)-3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylidene)-2-oxo-2,3-dihydro-1h-indole-6-carboxylate', 'methyl (3Z)-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate', 'methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate', '1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester', 'methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate', 'Nintedanib [INN]', 'Nintedanib [USAN]', 'Nintedanib [USAN:INN]', 'UNII-G6HRD2P839', 'Vargatef Base', 'Nintedanib- Bio-X', 'Nintedanib, Free Base', 'BIBF1120,Vargatef', 'Nintedanib (free base)', 'INTEDANIB [MI]', 'Nintedanib (USAN/INN)', 'NINTEDANIB [VANDF]', 'NINTEDANIB [WHO-DD]', 'MLS006010165', 'SCHEMBL431006', 'SCHEMBL431007', 'US10669235, Nintedanib', 'GTPL5936', 'SCHEMBL1535871', 'OFEV COMPONENT NINTEDANIB', 'CHEMBL2136735', 'SCHEMBL25226025', 'CHEBI:91413', 'HSDB 8339', 'AMY9163', 'DTXSID20918936', 'EX-A341', 'XZXHXSATPCNXJR-ZIADKAODSA-N', 'BDBM445209', 'DTXSID201025948', 'HMS3244B06', 'HMS3244B10', 'HMS3244B14', 'HMS3295K01', 'HMS3654A05', 'BCP01744', 'BCP09316', 'EX-A2818', 'NINTEDANIB COMPONENT OF OFEV', 'BDBM50026612', 'MFCD11974012', 'NSC756659', 'NSC757442', 'NSC800805', 's1010', 'AKOS005145820', 'AKOS025401745', 'AKOS026750205', 'AM84929', 'BCP9000405', 'CCG-264775', 'CS-0104', 'DB09079', 'KS-1434', 'NSC-756659', 'NSC-757442', 'NSC-800805', 'SB11190', 'NCGC00263156-01', 'NCGC00263156-02', 'NCGC00263156-13', 'NCGC00263156-14', 'NCGC00389321-03', 'AC-25071', 'BN164249', 'HY-50904', 'SMR004701273', 'FT-0670358', 'FT-0772497', 'NS00040680', 'NS00099369', 'SW218301-2', 'D10481', 'EN300-188528', 'J-502642', 'BRD-K49075727-001-01-0', 'Q15149723', 'Q27163267', 'Z2756516920', '(Z)-Methyl 3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate', '1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)-; 1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)- (9CI); BIBF 1120; Nintedanib; Ofev; Vargatef', '3-[[4-[methyl-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid methyl ester', '3-Z-[1-(4-(N-((4-methyl-piperazin-1-yl)-methylcarbonyl)-N-methyl-amino)-anilino)-1-phenyl-methylene]-6-methoxycarbonyl-2-indolinone', 'Methyl 2-hydroxy-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-3H-indole-6-carboxylate', 'methyl 3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate', 'Nintedanib', 'Nintedanib', '656247-17-5']	539.253255	2.22322	positive	mcedrug	pluskal_fda_drugs_5005_P4_id
UJLAWZDWDVHWOW-YPMHNXCESA-N	UJLAWZDWDVHWOW	CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1	Tofacitinib	['Tofacitinib', '477600-75-2', 'Tasocitinib', '3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'CP-690550', 'CP 690550', '1259404-17-5', 'rac-Tofacitinib', 'CP-690,550', 'Cp-690 free base', 'tofacitinibum', 'Tofacitinib (CP-690550,Tasocitinib)', '3-((3R,4R)-rel-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'UNII-87LA6FU830', 'Tofacitinib [USAN]', 'CP690550', 'CHEBI:71200', '87LA6FU830', 'CP-690550 FREE BASE', 'CP-690,550 FREE BASE', '(+)-TOFACITINIB', '3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile', 'CP690,550', 'CHEMBL221959', 'CP-690-550', 'HSDB 8311', 'DTXSID90197271', 'racemic-Tasocitinib', '477600-75-2 (free base)', 'Tofacitinib (USAN)', '3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', '3-[(3R,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile', '3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo(2,3-d)pyrimidin-4-yl-, (3R,4R)-', 'C16H20N6O', 'MFCD11035919', '3-[(3R*,4R*)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile', '3-{(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', 'Tofacitinib [USAN:INN]', '3eyg', '3fup', '3lxk', '4oti', '3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile', 'MI1', 'TOFACITINIB [MI]', 'TOFACITINIB [INN]', 'TOFACITINIB [VANDF]', 'JAK inhibitors: tofacitinib', 'TOFACITINIB [WHO-DD]', 'SCHEMBL322753', 'Tofacitinib (CP-690550)', 'GTPL5677', 'AMY3992', 'DTXCID00119762', 'EX-A205', 'L04AA29', 'UJLAWZDWDVHWOW-YPMHNXCESA-N', 'BCPP000274', 'BDBM50193995', 'NSC782351', 'NSC800953', 's2789', 'AKOS005145814', 'AKOS005258733', 'AC-8193', 'BCP9000550', 'CCG-264998', 'CS-0050', 'DB08895', 'GS-6106', 'NSC-782351', 'NSC-800953', 'NCGC00229511-02', 'NCGC00229511-04', 'NCGC00229511-10', 'NCGC00244463-01', 'Tofacitinib (CP-690550, Tasocitinib)', 'HY-40354', 'A7301', 'NS00069315', 'CP- 690 550', 'D09970', 'AB01565786_02', 'EN300-1718468', 'AR-270/43507983', 'J-524314', 'Q3530324', 'BRD-K31283835-001-01-9', 'BRD-K31283835-048-04-4', '(3R,4R)-3-{4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', '(3R,4R)-4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidine propanenitrile', '1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3R,4R)-', '1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-beta-OXO-, (3R,4R)-', '3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile citrate', '3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile', '3-{(3R,4R)-4-methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]piperidin-1-yl}-3-oxo-propionitrile', '3-{(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', '3-{4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}-3-oxopropanenitrile', 'Tofacitinib;3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'Tofacitinib (citrate)', '540737-29-9', 'Tofacitinib', 'Tofacitinib (citrate)', '540737-29-9']	312.169859	0.7357499999999997	positive	mcedrug	pluskal_fda_drugs_5005_P4_id
UHWVSEOVJBQKBE-UHFFFAOYSA-N	UHWVSEOVJBQKBE	COc1c(OC)c(OC)c(CN2CCNCC2)cc1	COc1c(OC)c(OC)c(CN2CCNCC2)cc1	TRIMETAZIDINE	['TRIMETAZIDINE', '5011-34-7', '1-(2,3,4-Trimethoxybenzyl)piperazine', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine', 'Piperazine, 1-((2,3,4-trimethoxyphenyl)methyl)-', '1-(2,3,4-Trimethoxy-benzyl)-piperazine', 'N9A0A0R9S8', 'Trimetazidine (INN)', 'TRIMETAZIDINE [INN]', 'Piperazine, 1-[(2,3,4-trimethoxyphenyl)methyl]-', 'Trimetazidina', 'Trimetazidinum', 'MLS001240268', 'Trimetazidinum [INN-Latin]', 'Trimetazidina [INN-Spanish]', 'Trimetazidine [INN:BAN:DCF]', 'NCGC00016697-01', 'SMR000674573', 'EINECS 225-690-2', 'CAS-13171-25-0', 'UNII-N9A0A0R9S8', 'Preductal', 'Vasorel', 'Preductal MB', 'Dilatan (TN)', 'BAS 06612844', 'Prestwick0_000549', 'Prestwick1_000549', 'Prestwick2_000549', 'Prestwick3_000549', 'TRIMETAZIDINE [MI]', 'Oprea1_279550', 'BSPBio_000597', 'MLS001331735', 'SCHEMBL230374', 'SPBio_002518', 'TRIMETAZIDINE [WHO-DD]', 'BPBio1_000657', 'CHEMBL203266', 'DTXSID2048531', 'BDBM80613', 'CHEBI:94789', 'cid_9926449', 'HY-B0968A', 'HMS2230L07', 'HMS3374D04', 'BCP16534', 'MFCD00868263', 's5779', 'AKOS000308094', '4-(2,3,4-Trimethoxybenzyl)piperazine', 'DB09069', 'SB75326', '1-(2,3,4-trimethoxy benzyl)piperazine', 'NCGC00016697-02', 'SMR000814701', '1-(2,3,4-trimethoxyphenyl)methylpiperazine', '1-(2,3,4-trimethoxyphenylmethyl)piperazine', 'BB 0220635', 'CS-0099250', 'NS00005746', 'EN300-14439', 'D08642', 'A827982', 'A837947', 'Q674703', '1-(2,3,4-trimethoxybenzyl)piperazine;hydrochloride', '1-[2,3,4-trimethoxybenzyl] piperazine dihydrochloride', 'BRD-K88366685-300-03-7', 'BRD-K88366685-300-04-5', 'Z99601262', '1-[(2,3,4-trimethoxyphenyl)methyl]piperazine;hydrochloride', '127881-54-3', 'TRIMETAZIDINE', 'Trimetazidine', '5011-34-7']	266.163043	-0.3243399999999976	positive	mcedrug	pluskal_fda_drugs_5005_P4_id
MBGGBVCUIVRRBF-UHFFFAOYSA-N	MBGGBVCUIVRRBF	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	sulfinpyrazone	"['sulfinpyrazone', '57-96-5', 'Sulphinpyrazone', 'Anturane', '(+/-)-SULFINPYRAZONE', 'Sulfinpyrazon', 'Anturan', 'Diphenylpyrazone', 'Sulfoxyphenylpyrazolidine', 'Anturanil', 'Anturidin', 'Enturen', 'Anturano', '1,2-Diphenyl-4-(2-(phenylsulfinyl)ethyl)pyrazolidine-3,5-dione', 'USAF GE-13', 'Sulfinpyrazine', 'Sulfinpyrazonum', 'Anturen', 'Enturan', 'NSC 75925', 'Sulfinpirazona', '4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione', 'G 28315', 'Anturane (TN)', 'Sulfinpyrazonum [INN-Latin]', '4-(Phenylsulfoxyethyl)-1,2-diphenyl-3,5-pyrazolidinedione', 'Sulfinpirazona [INN-Spanish]', ""1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione"", 'sufinpyrazone', 'suphinpyrazone', 'CHEBI:9342', 'HSDB 3396', '1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine', 'UNII-V6OFU47K3W', '4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione', '3,5-Pyrazolidinedione, 1,2-diphenyl-4-(2-(phenylsulfinyl)ethyl)-', 'EINECS 200-357-4', 'V6OFU47K3W', 'NSC-75925', 'BRN 0713597', 'DTXSID0023618', 'G 28,315', 'NSC75925', '1,2-Diphenyl-4-(2-(phenylsulfinyl)ethyl)-3,5-pyrazolidinedione', '1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione', 'G-28315', ""1,2-Diphenyl-3,5-dioxo-4-(2'-phenyl-sulfinyl-aethyl)-pyrazolidin"", 'Diphenylpyrazone;G-28315', 'DTXCID003618', '3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-', 'Sulfoxyphenylpyrazolidin', 'Sulfinpyrazone [USP:INN:BAN:JAN]', 'Apo-Sulfinpyrazone', 'CAS-57-96-5', 'NCGC00016255-01', '1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione', 'Sulfinpyrazonum (INN-Latin)', 'Sulfinpirazona (INN-Spanish)', 'SULFINPYRAZONE (MART.)', 'SULFINPYRAZONE [MART.]', 'SULFINPYRAZONE (USP-RS)', 'SULFINPYRAZONE [USP-RS]', 'SULFINPYRAZONE (EP IMPURITY)', 'Sulfinpyrazone (USP:INN:BAN:JAN)', 'SULFINPYRAZONE [EP IMPURITY]', 'SULFINPYRAZONE (EP MONOGRAPH)', 'SULFINPYRAZONE (USP IMPURITY)', 'SULFINPYRAZONE [EP MONOGRAPH]', 'SULFINPYRAZONE [USP IMPURITY]', 'SMR000058991', 'sulfinpyrazone (SPZ)', 'SR-01000003152', 'sulfinpirazone', 'Prestwick_455', ""1,2-Diphenyl-3,5-dioxo-4-(2'-phenyl-sulfinyl-aethyl)-pyrazolidin [German]"", '(-+)-sulfinpyrazone', 'Spectrum_001022', 'Prestwick0_000290', 'Prestwick1_000290', 'Prestwick2_000290', 'Prestwick3_000290', 'Spectrum2_001324', 'Spectrum3_000590', 'Spectrum4_000845', 'Spectrum5_000984', 'SULFINPYRAZONE [MI]', 'SULFINPYRAZONE [INN]', 'SULFINPYRAZONE [JAN]', 'BIDD:PXR0096', 'SCHEMBL34421', 'BSPBio_000200', 'BSPBio_002040', 'KBioGR_001449', 'KBioSS_001502', 'MLS000028565', 'MLS001074941', 'DivK1c_000090', 'SPECTRUM1500554', 'SULFINPYRAZONE [VANDF]', 'SPBio_001447', 'SPBio_002419', 'BPBio1_000220', 'GTPL5826', 'Sulfinpyrazone (JAN/USP/INN)', 'SULFINPYRAZONE [WHO-DD]', 'HMS500E12', 'KBio1_000090', 'KBio2_001502', 'KBio2_004070', 'KBio2_006638', 'KBio3_001540', 'M04AB02', 'NINDS_000090', '1,2-Diphenyl-4-(phenylsulfinylethyl)-3,5-pyrazolidinedione', 'HMS1568J22', 'HMS1921C09', 'HMS2092K11', 'HMS2095J22', 'HMS2233H11', 'HMS3259I06', 'HMS3371B22', 'HMS3712J22', 'HMS3885F12', 'Pharmakon1600-01500554', 'BCP05344', 'HY-B1271', 'SULFINPYRAZONE [ORANGE BOOK]', 'Sulfinpyrazone for system suitability', 'Tox21_110331', '4-[2-(benzenesulfinyl)ethyl]-1,2-diphenyl-pyrazolidine-3,5-dione', 'BDBM50237626', 'CCG-39262', 'MFCD00057279', 'NSC757332', 's4628', 'AKOS015913283', 'Tox21_110331_1', 'DB01138', 'DS-6609', 'NC00539', 'NSC-757332', 'IDI1_000090', '(invertedexclamationmarkA)-Sulfinpyrazone', 'NCGC00016255-02', 'NCGC00016255-03', 'NCGC00016255-04', 'NCGC00016255-05', 'NCGC00016255-06', 'NCGC00016255-07', 'NCGC00016255-10', 'NCGC00018267-01', 'NCGC00023932-03', 'NCGC00023932-04', 'AC-13602', 'AC-32767', '(+/-)-Sulfinpyrazone, analytical standard', 'SBI-0051528.P003', 'WLN: T5VNNV EHJ BR& CR& E2SO&R', 'AB00052103', 'CS-0013052', 'FT-0603240', 'NS00004052', 'U0114', '4-(Phenylsulfoxyethyl)-1,5-pyrazolidinedione', 'C07317', 'D00449', 'EN300-124005', 'H10364', '3, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-', 'AB00052103_13', 'A869550', 'Q3790542', 'SR-01000003152-2', 'SR-01000003152-4', 'W-105427', 'BRD-A36217750-001-05-6', 'BRD-A36217750-001-09-8', 'Z1557407327', 'Sulfinpyrazone, European Pharmacopoeia (EP) Reference Standard', '1,2-di(phenyl)-4-(2-phenylsulfinylethyl)pyrazolidine-3,5-dione', '1,2-diphenyl-4-[2-(phenylsulfinyl)-ethyl]-pyrazolidine-3,5-dione', 'Sulfinpyrazone, United States Pharmacopeia (USP) Reference Standard', 'Sulfinpyrazone for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Sulfinpyrazone; 1,2-diphenyl-4-(2-phenylsulphinylethyl)pyrazolidine-3,5-dione;(+/-)-Sulfinpyrazone', 'sulfinpyrazone', 'Sulfinpyrazone', '57-96-5']"	404.119463	2.926270000000001	both	mcedrug	pluskal_fda_drugs_5005_P4_id
CJCSPKMFHVPWAR-JTQLQIEISA-N	CJCSPKMFHVPWAR	CC(N)(Cc1cc(O)c(O)cc1)C(=O)O	C[C@](N)(Cc1cc(O)c(O)cc1)C(=O)O	methyldopa	"['methyldopa', '555-30-6', 'Alphamethyldopa', 'Dopamet', 'Alpha medopa', 'Methyldopa anhydrous', 'Baypresol', 'l-alpha-Methyldopa', 'Methyl dopa', 'Aldomet', 'Presolisin', 'Sedometil', 'Hyperpax', 'Medomet', 'Sembrina', 'alpha-Methyl dopa', 'Dopamethyperpax', 'Aldometil', 'Grospisk', 'Methoplain', 'Becanta', 'Dopatec', 'Hypolag', 'Medopal', 'Dopegyt', 'Methyl-L-dopa', 'L-Methyl Dopa', 'Methyldopum', 'Metildopa', 'Dopegit', 'alpha-Methyldopa', 'Medopren', 'Presinol', 'alpha-Methyl-L-dopa', 'L-(alpha-Md)', '(S)-(-)-alpha-Methyldopa', '3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE', 'Bayer 1440 L', '3-Hydroxy-alpha-methyl-L-tyrosine', 'L-alpha-Methyl DOPA', 'L-(-)-alpha-Methyldopa', 'alpha-Methyldihydroxyphenylalanine', 'Aldomin', 'l-3-(3,4-Dihydroxyphenyl)-2-methylalanine', '(-)-Methyldopa', 'alpha-Methyldopa (VAN)', 'Anhydrous methyldopa', 'L-Methyldopa', 'alpha-Methyl-L-3,4-dihydroxyphenylalanine', 'L-alpha-Methyl-3,4-dihydroxyphenylalanine', 'Lederdopa', '(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid', '(S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid', 'Methyldopa (Levorotatory)', 'Methyldopa [INN]', 'levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine', 'Methyldopa (L,-)', 'AMD', 'Methyldopa, anhydrous', 'L-(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanine', 'alpha-Methyl-beta-(3,4-dihydroxyphenyl)-L-alanine', 'CCRIS 4671', 'HSDB 218', 'L(-)-beta-(3,4-Dihydroxyphenyl)-alpha-methylalanine', 'L-(-)-alpha-Methyl-beta-(3,4-dihydroxyphenyl)alanine', 'CHEBI:61058', 'L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid', 'EINECS 209-089-2', 'UNII-M4R0H12F6M', 'MK-351', 'Methyldopa (INN)', 'METHYLDOPA SESQUIHYDRATE', 'BAYER-1440L', 'NSC 169916', 'M4R0H12F6M', '88620-56-8', 'DTXSID5023295', 'MK-351;Methyldopa', '(-)-alpha-methyldopa', 'alpha-Methyldopa sesquihydrate', 'Aldomet (TN)', 'Nr.C 2294', '(-)-.alpha.-Methyldopa', 'NSC-169916', 'NSC-760080', 'J9.247I', '41372-08-1', 'MK 351', 'Methyldopa sequihydrate', 'Aldomine', 'Methyldopa 1.5-wasser', 'Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, L-(-)-', 'MLS000028644', 'DTXCID403295', 'Methyl dopa sesquihydrate', 'NCI-C55721', 'Apo-Methyldopa', 'Mk. b51', 'Nu-Medopa', 'NSC169916', 'CCRIS 1662', 'L-.alpha.-Methyldopa', 'UNII-56LH93261Y', 'Novomedopa', 'SMR000059170', '.alpha.-Methyl-L-dopa', 'L-Tyrosine, 3-hydroxy-.alpha.-methyl-', 'Methyldopum [INN-Latin]', 'Metildopa [INN-Spanish]', '(S)-(-)-.alpha.-Methyldopa', 'Methyldopa (anhydrous)', 'METHYLDOPA (MART.)', 'METHYLDOPA (USP-RS)', 'alpha Methyldopa', 'ANHYDROUS METHYLDOPA (MART.)', 'ANHYDROUS METHYLDOPA [MART.]', '3-Hydroxy-.alpha.-methyl-L-tyrosine', 'L-Tyrosine, 3-hydroxy-alpha-methyl-', 'METHYLDOPA (EP MONOGRAPH)', '2-Methyl-3-(3,4-dihydroxyphenyl)alanine', 'CARBIDOPA IMPURITY A (EP IMPURITY)', 'CARBIDOPA IMPURITY A [EP IMPURITY]', 'METHYLDOPA (USP MONOGRAPH)', 'ALDORIL COMPONENT METHYLDOPA', 'alpha Methyl L Dopa', 'L-(-)--Methyldopa', 'METHYLDOPA COMPONENT OF ALDORIL', 'NSC 760080', 'METHYLDOPA SESQUIHYDRATE (MART.)', 'SR-01000597712', 'Amodopa', 'Medoba', 'l-a-methyldopa', 'a-methyl dopa', 'L-Tyrosine, 3-hydroxy-alpha-methyl-, sesquihydrate', 'Tyrosine, 3-hydroxy-.alpha.-methyl-', 'a-methyl-l-dopa', '3,4-Dihydroxy-2-methylphenylalanine #', 'CAS-555-30-6', 'Prestwick_732', '(-)-a-methyldopa', 'a-methyldopa (van)', 'methyldopate (ester)', '.alpha.-Methyl-L-3,4-dihydroxyphenylalanine', 'Methyldopa (Aldomet)', 'Methyldopa 250 Tab', 'alpha-Methyldopa, L-', 'L(-)-a-methylalanine', 'L-(-)-a-Methyldopa', 'Spectrum_000937', 'Tocris-0584', 'MK-351; Methyldopa', 'METHYLDOPA [MI]', 'Nu-Medopa Tab 125mg', 'Nu-Medopa Tab 250mg', 'Nu-Medopa Tab 500mg', 'L-(-)-?-Methyldopa', 'Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, L-', 'Novo-Medopa Tab 125mg', 'Novo-Medopa Tab 250mg', 'Novo-Medopa Tab 500mg', 'Prestwick0_000326', 'Prestwick1_000326', 'Prestwick2_000326', 'Prestwick3_000326', 'Spectrum2_001068', 'Spectrum3_000501', 'Spectrum4_000054', 'Spectrum5_001295', 'METHYLDOPA [HSDB]', '(-)-alpha-Methyl-3,4-dihydroxyphenylalanine', '(s)-(-)-a-methyldopa', 'L(-)-alpha-methylalanine', 'CHEMBL459', 'Epitope ID:146097', 'L-(-)- alpha-Methyldopa', 'Apo Methyldopa Tab 125mg', 'Apo Methyldopa Tab 250mg', 'Apo Methyldopa Tab 500mg', 'METHYLDOPA [WHO-DD]', 'L-(-)- alpha -Methyldopa', 'L-(a-MD)', 'Lopac0_000853', 'SCHEMBL34003', '(S)-ALPHA-METHYLDOPA', 'BSPBio_000331', 'BSPBio_002021', 'KBioGR_000547', 'KBioSS_001417', 'cid_38853', 'MLS006011978', 'BAYER 1440L', 'BIDD:GT0620', 'DivK1c_000142', 'Methyldopa 125 Tab 125mg', 'Methyldopa 500 Tab 500mg', 'SPECTRUM1500403', 'SPBio_001056', 'SPBio_002252', 'BPBio1_000365', 'GTPL5217', 'MK B51', 'BDBM48449', 'HMS500H04', 'KBio1_000142', 'KBio2_001417', 'KBio2_003985', 'KBio2_006553', 'KBio3_001521', '3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine sesquihydrate', '5-amino-2-fluorophenylboronicacid', 'C02AB01', 'methyldopate hydrochloride (ester)', 'NINDS_000142', 'HMS1569A13', 'HMS1920N09', 'HMS2090B11', 'HMS2091F04', 'HMS2096A13', 'HMS2235N11', 'HMS3262L07', 'HMS3372J14', 'HMS3411G18', 'HMS3675G18', 'HMS3713A13', 'HMS3887I15', 'MK-35', 'Pharmakon1600-01500403', 'L-(-)-a-methyl-a-methyl-Aldomin', 'HY-B0225', 'NRC 2294', 'Tox21_202610', 'Tox21_500853', 'CCG-40120', 'DL-443', 'HB1822', 'MFCD00004186', 'NSC760080', 's1642', 'a-Methyl-L-3,4-dihydroxyphenylalanine', 'AKOS015960582', 'AC-8431', 'DB00968', 'KS-1424', 'LP00853', 'SDCCGSBI-0050829.P002', 'IDI1_000142', 'NCGC00024667-01', 'NCGC00024667-02', 'NCGC00024667-03', 'NCGC00024667-05', 'NCGC00024667-06', 'NCGC00024667-07', 'NCGC00024667-08', 'NCGC00024667-09', 'NCGC00024667-10', 'NCGC00024667-11', 'NCGC00024667-13', 'NCGC00024667-21', 'NCGC00260158-01', 'NCGC00261538-01', 'AC-11671', 'AS-13052', 'L-(-)-alpha-methyl-alpha-methyl-Aldomin', 'L-a-Methyl-(3, 4-dihydroxyphenyl)alanine', 'D1817', 'EU-0100853', 'NS00007484', '3-(3,4-Dihydroxyphenyl)-?-methyl-L-alanine', 'L-3,4-DIHYDROXYPHENYL-2-METHYLALANINE', 'L-alpha-Methyl-(3, 4-dihydroxyphenyl)alanine', 'C07194', 'D08205', 'D82313', 'EN300-120685', 'AB00052043_09', 'AB01275508-01', 'AB01275508_02', 'L-3,4-DIHYDROXY-ALPHA-METHYLPHENYLALANINE', 'Q412621', 'L-(-)-3-(3,4-dihydroxyphenyl)-2-methyl-Alanine', 'Q-201392', 'SR-01000597712-1', 'SR-01000597712-3', 'W-105555', '3,4-dihydroxy-2-methylphenylalanine (ACD/Name 4.0)', '3-HYDROXY-ALPHA-METHYL-L-TYROSINE SESQUIHYDRATE', 'L-alpha-METHYL-3-(3,4)-DIHYDROXYPHENYLALANINE', '(-)-.ALPHA.-METHYL-3,4-DIHYDROXYPHENYLALANINE', 'L-.ALPHA.-METHYL-3-(3,4)-DIHYDROXYPHENYLALANINE', 'Z1508915075', '(S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoicacid', 'Methyldopa, European Pharmacopoeia (EP) Reference Standard', '(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid', '(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-2-methylpropanoate', 'L-(-)-BETA-(3,4-DIHYDROXYPHENYL)-ALPHA-METHYLALANINE', 'Methyldopa, United States Pharmacopeia (USP) Reference Standard', '2-AMINO-3-(3,4-DIHYDROXYPHENYL)-2-METHYLPROPIONIC ACID', '3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine (H-L-aMeTyr(3-OH)-OH)', 'L-2-AMINO-2-AMINO-2-METHYL-3-(3,4-DIHYDROXYPHENYL)PROPIONIC ACID SESQUIHYDRATE', 'Methyldopa for system suitability, European Pharmacopoeia (EP) Reference Standard', '27289-76-5', ""3-(3,4-Dihydroxyphenyl)-<span class='symbol'>alpha</span>-methyl-<span class='DL'>L</span>-a lanine"", ""L-(-)-AfAE'A centa' notA inverted exclamation markAfasA'A|AfAE'Adaggeratrade mark?-Methyldopa"", 'Methyldopa (hydrate)', 'methyldopa', 'Methyldopa (hydrate)', '41372-08-1']"	211.084458	-0.5372299999999997	both	mcedrug	pluskal_fda_drugs_5005_P4_id
VOFLAIHEELWYGO-UHFFFAOYSA-N	VOFLAIHEELWYGO	O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21	O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21	Dotinurad	['Dotinurad', '1285572-51-1', 'FYU-981', 'Dotinurad [INN]', '(3,5-dichloro-4-hydroxyphenyl)(1,1-dioxidobenzo[d]thiazol-3(2H)-yl)methanone', '305EB53128', '(3,5-dichloro-4-hydroxyphenyl)-(1,1-dioxo-2H-1,3-benzothiazol-3-yl)methanone', 'Urece', 'Methanone, (3,5-dichloro-4-hydroxyphenyl)(1,1-dioxido-3(2H)-benzothiazolyl)-', 'Urece (TN)', 'Dotinurad (JAN/INN)', 'DOTINURAD [JAN]', 'DOTINURAD [WHO-DD]', 'FYU981', 'CHEMBL4594446', 'SCHEMBL10322525', 'GTPL11389', 'VOFLAIHEELWYGO-UHFFFAOYSA-N', 'UNII-305EB53128', 'EX-A5737', 'BDBM50561689', 'AKOS040741664', 'TS-07977', 'HY-109031', 'CS-0030545', 'D11071', '3-(3,5-dichloro-4-hydroxybenzoyl)-1,1-dioxo-2,3-dihydro-1,3-benzothiazole', 'Dotinurad', 'Dotinurad', '1285572-51-1']	356.962934	2.08486	negative	mcedrug	pluskal_fda_drugs_5005_P4_id
GKQPCPXONLDCMU-CCEZHUSRSA-N	GKQPCPXONLDCMU	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C	Lacidipine	['Lacidipine', '103890-78-4', 'Lacipil', 'Motens', 'GR-43659X', 'trans Lacidipine', 'GR 43659X', 'GX-1048', 'Lacidipine (Lacipil, Motens)', 'diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate', 'DTXSID1046429', 'SN-305', 'Lacimen', '(E)-Diethyl 4-(2-(3-(tert-butoxy)-3-oxoprop-1-en-1-yl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '3,5-Pyridinedicarboxylic acid, 4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-1,4-dihydro-2,6-dimethyl-, diethyl ester, (E)-', '4-(o-((E)-2-Carboxyvinyl)phenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid, 4-tert-butyl diethyl ester', 'diethyl (E)-4-(2-(3-(tert-butoxy)-3-oxoprop-1-en-1-yl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '260080034N', 'Lacidipinum [Latin]', 'Lacidipino [Spanish]', 'DTXCID9026429', 'Lacidipino', 'Lacidipinum', 'Lacirex', 'SMR000466342', 'CAS-103890-78-4', 'SR-05000001445', 'GR 43659 X', 'Viapres', 'Molap', 'Lacidipine [USAN:INN:BAN]', 'Lacidipine,(S)', 'NCGC00164545-01', '(E)-diethyl 4-(2-(3-tert-butoxy-3-oxoprop-1-enyl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', '4-[O-[(E)-2-Carboxyvinyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid, 4-tert-butyl diethyl ester', 'Lacidipine- Bio-X', 'Motens (TN)', 'UNII-260080034N', 'LACIDIPINE [MI]', 'LACIDIPINE [INN]', 'LACIDIPINE [JAN]', 'Lacidipine (USAN/INN)', 'LACIDIPINE [USAN]', 'LACIDIPINE [VANDF]', 'LACIDIPINE [MART.]', 'GX-1048,GR-43659X,SN-305', 'LACIDIPINE [WHO-DD]', 'Lacipil, Motens, Lacidipine', 'SCHEMBL49277', 'SCHEMBL49278', 'MLS000759454', 'MLS001424282', 'CHEMBL460291', 'CHEMBL1728809', 'SCHEMBL13287288', 'CHEBI:94480', 'GTPL11740', 'CHEBI:135737', 'BDBM642517', 'HMS2052F03', 'HMS2089K22', 'HMS3713D20', 'HMS3884I18', 'BCP02933', 'GR43659X', 'HY-B0347', 'Tox21_112174', 'GX1048', 's1994', 'AKOS005066844', 'Tox21_112174_1', 'BCP9000831', 'CCG-101153', 'CCG-220579', 'DB09236', 'GX 1048', 'HS-0086', 'NC00403', 'US20230414632, Compound I-a', 'NCGC00263529-01', '3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-, diethyl ester, (E)-', 'AC-11008', 'AC-33195', 'BL164603', 'CPD000466342', 'PD002941', 'BCP0726000285', 'L0276', 'NS00004885', 'SW219840-1', 'C71162', 'D04657', 'AB00698350-05', 'AB01275445-01', 'AB01275445_02', 'A800840', 'EN300-22411579', 'J-001058', 'Q1163827', 'SR-05000001445-1', 'SR-05000001445-2', 'BRD-K05851096-001-01-9', '2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester', '3,5-diethyl 4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate', 'diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxidanylidene-prop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate', 'Lacidipine', 'Lacidipine', '103890-78-4']	455.230788	4.293080000000004	both	mcedrug	pluskal_fda_drugs_5005_P4_id
CYOHGALHFOKKQC-UHFFFAOYSA-N	CYOHGALHFOKKQC	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F	Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F	Selumetinib	['Selumetinib', '606143-52-6', 'AZD6244', 'ARRY-142886', 'AZD 6244', '5-[(4-BROMO-2-CHLOROPHENYL)AMINO]-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', 'AZD-6244', 'ARRY 142886', 'Selumetinib (AZD6244)', 'ARRY-886', 'selumetinibum', 'UNII-6UH91I579U', '5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide', '6UH91I579U', 'ARRY142886', 'Selumetinib [USAN:INN]', 'Koselugo', 'DTXSID3048944', 'CHEBI:90227', '5-(4-broMo-2-chlorophenylaMino)-4-fluoro-N-(2-hydroxyethoxy)-1-Methyl-1H-benzo[d]iMidazole-6-carboxaMide', 'CHEMBL1614701', 'DTXCID0028870', 'NSC 741O78', 'NSC741078', 'NCGC00189073-01', 'NCGC00189073-02', '1H-Benzimidazole-6-carboxamide, 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', '1H-Benzimidazole-6-carboxamide, 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-', 'AZD6244 (Selumetinib)', '6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', '5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide', '6-[(4-bromo-2-chlorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide', 'AZD 6244;5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide;6-(4-bromo-2-chlorophenylamino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-3H-benzo[d]imidazole-5-carboxamide', 'CAS-606143-52-6', 'C17H15BrClFN4O3', '3EW', '5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE', 'SELUMETINIB [MI]', 'SELUMETINIB [INN]', 'Selumetinib (USAN/INN)', 'SELUMETINIB [USAN]', 'MEK inhibitor AZD6244', 'SELUMETINIB [WHO-DD]', 'SCHEMBL155456', 'GTPL5665', 'EX-A020', 'CYOHGALHFOKKQC-UHFFFAOYSA-N', 'BCPP000367', 'HMS3244G03', 'HMS3244G04', 'HMS3244H03', 'HMS3265K01', 'HMS3265K02', 'HMS3265L01', 'HMS3265L02', 'HMS3654O03', 'BCP01739', 'Tox21_113362', 'BDBM50355497', 'MFCD11977472', 'NSC800882', 's1008', 'AKOS015904255', 'Tox21_113362_1', 'BCP9000354', 'CCG-264774', 'CS-0059', 'DB11689', 'EX-8621', 'NSC-741078', 'NSC-800882', 'SB14707', 'NCGC00189073-07', '6-(4-bromo-2-chloro-anilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-benzimidazole-5-carboxamide', 'AC-25059', 'AM808016', 'AZD6244,Selumetinib, ARRY-142886', 'HY-50706', 'Selumetinib (ARRY142886/AZD6244)', 'AZD6244 (Selumetinib,ARRY-142886)', 'A8446', 'FT-0674552', 'NS00071922', 'SW202561-3', 'D09666', 'EN300-18166787', 'Q-101405', 'Q7448840', 'BRD-K57080016-001-01-9', '1H-BENZIMIDAZOLE-6-CARBOXAMIDE, 5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2- HYDROXYETHOXY)-1-METHYL-', '6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy -ethoxy)-amide', '6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide', '6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid(2-hydroxy-ethoxy)-amide', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxyethoxy)-amide', '6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid(2-hydroxyethoxy)-amide', '6-(4-bromo-2chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide', 'Selumetinib', 'Selumetinib', '606143-52-6']	456.000008	2.28125	both	mcedrug	pluskal_fda_drugs_5005_P5_id
AYIRNRDRBQJXIF-NXEZZACHSA-N	AYIRNRDRBQJXIF	CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1	CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1	Florfenicol	['Florfenicol', '73231-34-2', 'Nuflor', '(-)-Florfenicol', 'Sch-25298', '76639-94-6', 'Sch 25298', 'Nuflor gold', 'Aquafen', '2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide', 'DTXSID9045500', 'UNII-9J97307Y1H', 'CHEBI:87185', '9J97307Y1H', 'NSC-759287', '2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide', 'D-threo-2,2-Dichloro-N-(alpha-(fluoromethyl)-beta-hydroxy-p-(methylsulfonyl)phenethyl)acetamide', 'florphenicol', 'Acetamide, 2,2-dichloro-N-((1S,2R)-1-(fluoromethyl)-2-hydroxy-2-(4-(methylsulfonyl)phenyl)ethyl)-', 'DTXCID7025500', 'OSURNIA COMPONENT FLORFENICOL', 'ZELERIS COMPONENT FLORFENICOL', 'MFCD00864834', '2,2-Dichloro-N-(1-(fluoromethyl)-2-hydroxy-2-(4-(methylsulfonyl)phenyl)ethyl)acetamide', 'NSC 759287', 'Acetamide, 2,2-dichloro-N-(1-(fluoromethyl)-2-hydroxy-2-(4-(methylsulfonyl)phenyl)ethyl)-, (R-(R*,S*))-', 'FLORFENICOL COMPONENT OF OSURNIA', 'FLORFENICOL COMPONENT OF ZELERIS', 'C12H14Cl2FNO4S', '2,2-Dichloro-N-((1R,2S)-3-fluoro-1-hydroxy-1-(4-(methylsulfonyl)phenyl)propan-2-yl)acetamide', 'FLORFENICOL (MART.)', 'FLORFENICOL [MART.]', '2,2-Dichloro-N-((alphaS,betaR)-alpha-(fluoromethyl)-beta-hydroxy-p-(methylsulfonyl)phenethyl)acetamide', 'Benzenesulfonic acid, 4-(2-((dichloroacetyl)amino)-3-fluoro-1-hydroxypropyl)-, methyl ester, (R-(R*,S*))-', '3-fluorothiamphenicol', 'chloramphen', 'thiamphenicol, 3-fluoro', '2,2-Dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)-2-propyl]acetamide', 'D-(-)-threo-2-Dichloroacetamido-3-fluoro-1-(4-methylsulfonylphenyl)-1-propanol', 'FLORFENICOL (EMA EPAR VETERINARY)', 'FLORFENICOL [EMA EPAR VETERINARY]', 'Florfenicol [USAN:INN:BAN]', 'florfenicolum', 'Norfenicol', 'NuflorGOLD', 'Nuflor-S', '2,2-dichloro-n-((1r,2s)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)-2-propyl)acetamide', 'NCGC00016922-01', 'Nuflor, Nuflor-S', '2,2-dichloro-N-((1R,2S)-3-fluoro-1-hydroxy-1-(4-(methanesulfonyl)phenyl)propan-2-yl)acetamide', '2,2-dichloro-N-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methanesulfonyl)phenyl]propan-2-yl}acetamide', 'CAS-73231-34-2', 'Nuflor (TN)', 'FLORCON', 'Loncor 300', 'FLORFENICOL [MI]', 'Prestwick0_000955', 'Prestwick1_000955', 'Prestwick2_000955', 'Prestwick3_000955', 'FLORFENICOL [INN]', 'FLORFENICOL [JAN]', 'Florfenicol (USAN/INN)', 'FLORFENICOL [USAN]', 'Nuflor Concentrate Solution', 'FLORFENICOL INJECTION', 'SCHEMBL49425', 'BSPBio_000950', 'MLS002154071', 'SPBio_003099', 'BPBio1_001046', 'CHEMBL1241590', 'FLORFENICOL [GREEN BOOK]', 'SCHEMBL21835523', 'AquaflorType A Medicated Article', 'GTPL12923', '(-)-Florfenicol;SCH-25298', 'Aquaflor Type A Medicated Article', 'AYIRNRDRBQJXIF-NXEZZACHSA-N', 'HMS1570P12', 'HMS2090I10', 'HMS2097P12', 'HMS2230K18', 'HMS3714P12', 'Florvio 2.3% Concentrate Solution', 'HY-B1374', 'Tox21_110683', 's4201', 'AKOS015889457', 'Tox21_110683_1', 'AC-4340', 'CCG-220955', 'CS-4857', 'DB11413', 'KS-5028', '2,2-dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]acetamide', 'NCGC00179366-01', 'NCGC00179366-03', 'NCGC00179366-04', '[R-(R*,S*)]-2,2-Dichloro-N-[1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide', '2,2-Dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide', 'BF166386', 'SMR001233384', '(methylsulfonyl)phenyl)propan-2-yl)acetamide', 'AB00513976', 'F0811', 'NS00009622', 'SW197224-3', 'D04194', 'T72886', 'AB00513976_09', 'EN300-7371088', 'A838774', 'Q408400', 'Florfenicol, analytical standard, for drug analysis', 'BRD-K11298197-001-03-9', '2,2-dichloro-N-((1R,2S)-3-fluoro-1-hydroxy-1-(4-', 'Z2065671685', '(1R,2S)-2-DICHLOROACETAMIDO-3-FLUORO-1-[4-(METHYLSULFONYL) PHENYL]-1-PROPANOL', '(1R,2S)-2-dichloroacetamido-3-fluoro-1-[4-(methylsulfonyl)phenyl]-1-propanol', '2,2-Dichlor-N-((1R,2S)-3-fluor-1-hydroxy- 1-(4-(methylsulfonyl)-phenyl)-propan-2-yl)-ethanamide', '2,2-DICHLORO-N-((.ALPHA.S,.BETA.R)-.ALPHA.-(FLUOROMETHYL)-.BETA.-HYDROXY-P-(METHYLSULFONYL)PHENETHYL)ACETAMIDE', '2,2-Dichloro-N-((alpha S,beta-alpha R)-(fluoromethyl)-beta-hydroxy-4-methanesulfonylphenethyl)acetamide', '2,2-dichloro-N-[(1R,2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide', 'D-THREO-2,2-DICHLORO-N-(.ALPHA.-(FLUOROMETHYL)-.BETA.-HYDROXY-P-(METHYLSULFONYL)PHENETHYL)ACETAMIDE', 'Florfenicol', 'Florfenicol', '73231-34-2']	357.000463	1.21878	both	mcedrug	pluskal_fda_drugs_5005_P5_id
METKIMKYRPQLGS-GFCCVEGCSA-N	METKIMKYRPQLGS	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	(R)-(+)-Atenolol	['(R)-(+)-Atenolol', '(R)-Atenolol', '56715-13-0', '(+)-Atenolol', 'R(+)-Atenolol', '(R)-2-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide', 'Atenolol, (+)-', 'R-(+)-Atenolol', '(+)-(R)-Atenolol', 'YG132I00WY', 'DTXSID0045753', 'CHEBI:55352', 'MFCD00074917', 'Prenormin', 'Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, (R)-', 'DTXCID8025753', 'Vasaten', '2-{4-[(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide', '2-[4-({(2R)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide', 'SMR000326747', 'SR-01000075276', 'UNII-YG132I00WY', 'RS-atenolol', 'Benzeneacetamide, 4-[(2R)-2-hydroxy-3-[(1-methylethyl)amino]propoxy]-', 'BENZENEACETAMIDE, 4-((2R)-2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-', 'NCGC00093636-03', '2TN', 'atenolol-(+)', 'CAS-56715-13-0', 'atenolol-(+/-)', 'Prestwick0_000953', 'Prestwick1_000953', 'Prestwick2_000953', 'Prestwick3_000536', 'ATENOLOL, (R)-', 'Lopac0_000146', 'SCHEMBL18120', 'BSPBio_000551', '2-(4-(2-Hydroxy-3-(Isopropylamino)propoxy)phenyl)ethanamide', 'MLS001332497', 'MLS001332498', 'MLS002154070', 'BIDD:GT0478', 'SPBio_003095', 'BPBio1_000607', 'CHEMBL1230004', '(R)-(+)-Atenolol, 99%', 'HMS1570P08', 'HMS2096L13', 'HMS2235G14', 'HMS3713L13', 'HY-B2111', 'Tox21_111211', '2-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide', 'GEO-02767', 'AKOS017343045', 'Tox21_111211_1', 'CCG-204241', 'DB06987', 'GS-0675', 'NCGC00015007-14', 'NCGC00093636-04', 'NCGC00093636-05', 'A-142', 'AB00513974', 'CS-0020257', 'EU-0100146', 'H11709', '(R)-(+)-Atenolol;(R)-Atenolol;(+)-Atenolol', 'AB00513974_06', 'EN300-24409966', 'J-200025', 'SR-01000075276-1', 'SR-01000075276-2', 'BRD-K68075732-001-03-5', 'Q27095897', '(R)-(+)-ATENOLOL; (R)-ATENOLOL; (+)-ATENOLOL', '(+)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide', '(R)-(+)-Atenolol', '(R)-(+)-Atenolol', '56715-13-0']	266.163043	-0.0650199999999993	positive	mcedrug	pluskal_fda_drugs_5005_P5_id
WREGKURFCTUGRC-POYBYMJQSA-N	WREGKURFCTUGRC	Nc1nc(=O)n(C2CCC(CO)O2)cc1	Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1	zalcitabine	"['zalcitabine', 'Dideoxycytidine', '7481-89-2', ""2',3'-DIDEOXYCYTIDINE"", 'ddCyd', 'HIVID', ""Cytidine, 2',3'-dideoxy-"", 'ddC', '4-Amino-1-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one', 'Zalcitibine', 'NSC 606170', 'Ro 24-2027/000', 'Ro-24-2027/000', 'NSC-606170', 'CHEMBL853', '6L3XT8CB3I', '4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one', 'DTXSID0023747', 'CHEBI:10101', 'MFCD00012188', 'NCGC00090705-08', 'Ro-242027000', 'Ro-24-2027000', '4-AMINO-1-[(2R,5S)-5-(HYDROXYMETHYL)OXOLAN-2-YL]-1,2-DIHYDROPYRIMIDIN-2-ONE', '2,3-dideoxycytidine', 'DTXCID703747', 'NSC606170', '4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one', 'SMR000058253', 'CCRIS 692', 'Hivid(TM)', 'Hivid (TN)', 'HSDB 7156', 'Interferon AD + ddC', 'ddC & GM-CSF', 'ddC & sCD4', 'PC-SOD & ddC', 'DDC (DDC)', 'UNII-6L3XT8CB3I', 'BRN 0654956', 'Zalcitabine (JAN/USP/INN)', 'DS-4152 & ddC', '1-(2,3-Dideoxy-beta-D-ribofuranosyl)cytosine', 'ddC & NP (from PHCA or HSA)', 'SRI-7707', 'Zalcitabine [USAN:USP:INN:BAN]', ""2',3'-Dideoxycytidine;ddC;Dideoxycytidine"", 'CAS-7481-89-2', 'Zalcitabine- Bio-X', 'KS-1130', 'ddC & IFN.alpha.', '.beta.-D-DDC', 'dideoxycytidine (DDC)', 'ZALCITABINE [MI]', '4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one', 'Prestwick0_001037', 'Prestwick1_001037', 'Prestwick2_001037', 'Prestwick3_001037', 'ddC & Interferon.alpha.', 'ZALCITABINE [INN]', 'ZALCITABINE [JAN]', ""2', 3'-dideoxycytidine"", 'ZALCITABINE [HSDB]', 'ZALCITABINE [IARC]', 'ZALCITABINE [USAN]', 'bmse000712', 'UPCMLD-DP115', 'D 5782', 'ZALCITABINE [VANDF]', 'SCHEMBL3598', 'TimTec1_004969', 'ZALCITABINE [MART.]', 'Lopac0_000360', 'BSPBio_001253', 'ZALCITABINE [USP-RS]', 'ZALCITABINE [WHO-DD]', ""3'-Azido-3'-deoxythymidine/2',3'-Dideoxycytidine"", '5-25-14-00313 (Beilstein Handbook Reference)', 'MLS000069636', 'MLS000759540', 'MLS001055363', 'MLS001424210', 'MLS006011951', 'SPBio_003104', 'BPBio1_001378', 'GTPL4828', 'UPCMLD-DP115:001', ""2',3'-Dideoxycytidine & sCD4(soluble recombinant protein)"", 'Zalcitabine (dideoxycytidine,ddc)', 'ZALCITABINE [ORANGE BOOK]', 'HMS1548B19', 'HMS1571O15', 'HMS2051H18', 'HMS2090C12', 'HMS2098O15', 'HMS2236N08', 'HMS3261G21', 'HMS3715O15', 'Pharmakon1600-01502360', 'ZALCITABINE [USP IMPURITY]', "".beta.-D-2',3'-Dideoxycytidine"", ""Zalcitabine, 2'3'-Dideoxycytidine"", 'BCP13878', 'Tox21_113491', 'Tox21_201655', 'Tox21_303169', 'Tox21_500360', 'AC-824', 'BDBM50145605', ""Lecithinized superoxide dismutase & .beta.-D-2',3'-Dideoxycytidine"", 'NSC759655', 's1719', 'AKOS015854844', 'AKOS015894505', 'Tox21_113491_1', 'CCG-101050', 'CS-1110', 'DB00943', 'LP00360', 'NC00300', 'NSC-759655', 'SDCCGSBI-0050348.P002', 'SRI-7707-13', 'SRI-7707-14', 'SRI-7707_15', 'SRI-7707_17', 'NCGC00090705-01', 'NCGC00090705-02', 'NCGC00090705-03', 'NCGC00090705-05', 'NCGC00090705-06', 'NCGC00090705-07', 'NCGC00090705-09', 'NCGC00090705-10', 'NCGC00090705-11', 'NCGC00090705-13', 'NCGC00090705-15', 'NCGC00090705-24', 'NCGC00090705-25', 'NCGC00179242-01', 'NCGC00257202-01', 'NCGC00259204-01', 'NCGC00261045-01', 'BD164564', 'BP-58631', 'HY-17392', ""ddC;Dideoxycytidine;2',3'-Dideoxycytidine"", ""2',3'-Dideoxycytidine & Interferon.alpha."", ""2',3'-Dideoxycytidine, >=98% (HPLC)"", 'D3581', 'EU-0100360', 'NS00005543', 'SW197364-4', ""2',3'-Dideoxycytidine, >=99.0% (HPLC)"", 'C07207', 'C76390', 'D00412', 'EN300-120633', ""Cytidine, 2',3'-dideoxy- & Interferon.alpha."", 'A838234', 'SR-01000075822', 'SR-01000736919', 'ZALCITABINE (DIDEOXYCYTIDINE,DDC) [VANDF]', 'J-700276', 'Q-201941', 'Q2344582', 'SR-01000075822-1', 'SR-01000736919-5', ""Cytidine, 2',3'-dideoxy- & Colony-stimulating factor"", 'Ro-242027000/Ro-24-2027-000', 'Z1550648753', 'Zalcitabine, United States Pharmacopeia (USP) Reference Standard', '4-Amino-1-(5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one', "".beta.-D-2',3'-Dideoxycytidine & Granulocyte-macrophage colony-stimulating factor"", 'zalcitabine', 'Zalcitabine', '7481-89-2']"	211.095691	0.0146799999999998	positive	mcedrug	pluskal_fda_drugs_5005_P5_id
DYAIAHUQIPBDIP-AXAPSJFSSA-N	DYAIAHUQIPBDIP	O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12	O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12	CEFONICID	['CEFONICID', '61270-58-4', 'Cefonicido', 'Cefonicidum', 'Monocef', 'Cefonicidum [INN-Latin]', 'Cefonicido [INN-Spanish]', 'CHEBI:3491', '(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '6532B86WFG', 'Cefonicid (INN)', 'CEFONICID [INN]', '(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-8-oxo-3-({[1-(sulfomethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Cefonicid [INN:BAN]', 'UNII-6532B86WFG', '(6R,7R)-7-(((2R)-2-HYDROXY-2-PHENYLACETYL)AMINO)-8-OXO-3-(((1-(SULFOMETHYL)-1H-TETRAZOL-5-YL)THIO)METHYL)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]thio}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'Monocef (TN)', 'CEFONICIDE', 'SK&F 75073', 'BRN 1066181', 'CEFONICID [MI]', 'CEFONICID [VANDF]', 'CEFONICID [WHO-DD]', 'CHEMBL1601', 'SCHEMBL60350', 'BIDD:GT0667', 'DTXSID7022758', 'GTPL12217', 'DYAIAHUQIPBDIP-AXAPSJFSSA-N', 'DB01328', 'NS00011568', 'EN300-92950', 'C06882', 'D07644', 'A833135', 'Q5057286', 'BRD-K34058848-304-03-1', '(6R,7R)-7-((R)-2-hydroxy-2-phenylacetamido)-8-oxo-3-((1-(sulfomethyl)-1H-tetrazol-5-ylthio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2R)-2-hydroxy-1-oxo-2-phenylethyl]amino]-8-oxo-3-[[[1-(sulfomethyl)-5-tetrazolyl]thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-8-oxidanylidene-7-[[(2R)-2-oxidanyl-2-phenyl-ethanoyl]amino]-3-[[1-(sulfomethyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-2-HYDROXY-2-PHENYLACETYL)AMINO)-8-OXO-3-(((1-(SULFOMETHYL)-1H-TETRAZOL-5-YL)THIO)METHYL)-, (6R,7R)-', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((hydroxyphenylacetyl)amino)-8-oxo-3-(((1-sulfomethyl)-1H-tetrazol-5-yl)thio)methyl)-, (6R-(6-alpha,7-beta(R*)))-', '6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylic acid', 'Cefonicid (sodium)', '61270-78-8', 'CEFONICID', 'Cefonicid (sodium)', '61270-78-8']	542.034825	-1.080019999999998	both	mcedrug	pluskal_fda_drugs_5005_P5_id
UJLAWZDWDVHWOW-YPMHNXCESA-N	UJLAWZDWDVHWOW	CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1	Tofacitinib	['Tofacitinib', 'Tasocitinib', '477600-75-2', '3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'CP-690550', 'CP 690550', '1259404-17-5', 'rac-Tofacitinib', 'CP-690,550', 'Cp-690 free base', 'tofacitinibum', 'Tofacitinib (CP-690550,Tasocitinib)', '3-((3R,4R)-rel-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'UNII-87LA6FU830', 'Tofacitinib [USAN]', 'CP690550', 'CHEBI:71200', '87LA6FU830', 'CP-690550 FREE BASE', 'CP-690,550 FREE BASE', '(+)-TOFACITINIB', '3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile', 'CP690,550', 'CHEMBL221959', 'CP-690-550', 'HSDB 8311', 'DTXSID90197271', 'racemic-Tasocitinib', '477600-75-2 (free base)', 'Tofacitinib (USAN)', '3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', '3-[(3R,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile', '3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo(2,3-d)pyrimidin-4-yl-, (3R,4R)-', 'C16H20N6O', 'MFCD11035919', '3-[(3R*,4R*)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile', '3-{(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', 'Tofacitinib [USAN:INN]', '3eyg', '3fup', '3lxk', '4oti', '3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile', 'MI1', 'TOFACITINIB [MI]', 'TOFACITINIB [INN]', 'TOFACITINIB [VANDF]', 'JAK inhibitors: tofacitinib', 'TOFACITINIB [WHO-DD]', 'SCHEMBL322753', 'Tofacitinib (CP-690550)', 'GTPL5677', 'AMY3992', 'DTXCID00119762', 'EX-A205', 'L04AA29', 'UJLAWZDWDVHWOW-YPMHNXCESA-N', 'BCPP000274', 'BDBM50193995', 'NSC782351', 'NSC800953', 's2789', 'AKOS005145814', 'AKOS005258733', 'AC-8193', 'BCP9000550', 'CCG-264998', 'CS-0050', 'DB08895', 'GS-6106', 'NSC-782351', 'NSC-800953', 'NCGC00229511-02', 'NCGC00229511-04', 'NCGC00229511-10', 'NCGC00229511-25', 'NCGC00244463-01', 'Tofacitinib (CP-690550, Tasocitinib)', 'HY-40354', 'A7301', 'NS00069315', 'CP- 690 550', 'D09970', 'AB01565786_02', 'EN300-1718468', 'AR-270/43507983', 'J-524314', 'Q3530324', 'BRD-K31283835-001-01-9', 'BRD-K31283835-048-04-4', '(3R,4R)-3-{4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', '(3R,4R)-4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidine propanenitrile', '1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3R,4R)-', '1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-beta-OXO-, (3R,4R)-', '3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile citrate', '3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile', '3-{(3R,4R)-4-methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]piperidin-1-yl}-3-oxo-propionitrile', '3-{(3R,4R)-4-Methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile', '3-{4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}-3-oxopropanenitrile', 'Tofacitinib;3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile', 'Tofacitinib', 'Tofacitinib', '477600-75-2']	312.169859	0.7357499999999997	positive	mcedrug	pluskal_fda_drugs_5005_P5_id
XRVDGNKRPOAQTN-FQEVSTJZSA-N	XRVDGNKRPOAQTN	CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CCC(NCCO)c4ccc3)no2)cc1	CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1	Ozanimod	['Ozanimod', '1306760-87-1', 'RPC1063', 'RPC-1063', 'Ozanimod (RPC1063)', '(S)-5-(3-(1-((2-hydroxyethyl)amino)-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile', 'Z80293URPV', 'RPC 1063', 'UNII-Z80293URPV', 'Benzonitrile, 5-(3-((1S)-2,3-dihydro-1-((2-hydroxyethyl)amino)-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl)-2-(1-methylethoxy)-', 'Benzonitrile, 5-[3-[(1S)-2,3-dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(1-methylethoxy)-', 'Ozanimod [INN]', '5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile', '5-{3-[(1S)-1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl}-2-(propan-2-yloxy)benzonitrile', 'Ozanimod [USAN:INN]', 'Ozanimodum', 'OZANIMOD [USAN]', 'Ozanimod; RPC1063', 'Ozanimod (USAN/INN)', 'OZANIMOD [MI]', 'OZANIMOD [WHO-DD]', 'GTPL8709', 'SCHEMBL2195490', 'CHEMBL3707247', 'AMY3373', 'L04AA38', 'DTXSID501026488', 'BCP16513', 'EX-A1316', 'RPC1063;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile', 'RPC1063:RPC-1063', 'BDBM50507186', 'MFCD28386168', 's7952', 'AKOS026674086', 'CCG-268695', 'CS-5070', 'DB12612', 'AC-29883', 'AS-75063', 'HY-12288', 'NS00073379', 'D10968', 'P14657', 'EN300-7393424', 'Q21098986', 'JEU', 'Ozanimod', 'Ozanimod', '1306760-87-1']	404.184841	2.2451	positive	mcedrug	pluskal_fda_drugs_5005_P5_id
MIJYXULNPSFWEK-GTOFXWBISA-N	MIJYXULNPSFWEK	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	OLEANOLIC ACID	['OLEANOLIC ACID', '508-02-1', 'Oleanic acid', 'Caryophyllin', 'Astrantiagenin C', 'Giganteumgenin C', 'Virgaureagenin B', 'Oleanol', '3beta-Hydroxyolean-12-en-28-oic acid', 'oleonolic acid', '3-beta-Hydroxyolean-12-en-28-oic acid', 'CCRIS 6493', 'NSC-114945', 'UNII-6SMK8R7TGJ', '6SMK8R7TGJ', 'Gledigenin 1', 'EINECS 208-081-6', '(3-beta)-3-Hydroxyolean-12-en-28-oic acid', 'NSC 114945', '(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid', 'CHEBI:37659', 'NSC114945', 'Olean-12-en-28-oic acid, 3-hydroxy-, (3beta)-', 'OleanolicAcid', 'Olean-12-en-28-oic acid, 3beta-hydroxy-', 'Olean-12-en-28-oic acid, 3-beta-hydroxy-', 'DTXSID50858790', 'Olean-12-en-28-oic acid, 3-hydroxy-, (3-beta)-', '(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid', 'OLEANOLIC ACID (USP-RS)', 'OLEANOLIC ACID [USP-RS]', 'MFCD00064914', '(4aS,5S,6aS,6bR,8R,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid', 'SMR000445561', 'OLEANOLIC_ACID', 'CHEMBL168', '(3.beta.)-3-Hydroxyolean-12-en-28-oic acid', 'Olean-12-en-28-oic acid, 3-hydroxy-, (3.beta.)-', 'oleanolic-acid', 'OleanolsA currencyure', 'Oleanoic Acid Hydrate', 'Olean-12-en-28-oic acid, 3.beta.-hydroxy-', 'Olean-12-en-28-oic acid, 3-hydroxy-, (3b)-', 'Oleanolic acid, >=97%', 'OLEANOLIC ACID [MI]', 'SCHEMBL71070', 'MLS000697656', 'MLS002207133', 'OLEANOLIC ACID [INCI]', 'GTPL3306', 'OLEANOLIC ACID [WHO-DD]', 'MIJYXULNPSFWEK-GTOFXWBISA-N', 'DTXCID701474453', 'HMS2232D15', 'Oleanolic acid (OA)(Compound 1)', 'Oleanolic acid, analytical standard', '(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid', 'EX-A1991', 'HY-N0156', 'BDBM50346601', '3-beta-Hydroxyolean-12-en-28-oate', '3beta-hydroxy-Olean-12-en-28-oate', 'AKOS015951416', 'AC-8026', 'CCG-208530', 'CS-3800', 'LMPR0106150004', '3.beta.-hydroxy-Olean-12-en-28-oate', '3beta-hydroxy-Olean-12-en-28-oic acid', 'NCGC00017222-10', '(2S,5S,10S,18S,1R,14R,15R,20R)-18-hydroxy-1,2,8,8,15,19,19-heptamethylpentacyc lo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-11-ene-5-carboxylic acid', '1ST40102', 'AS-35338', 'BP-25410', '(3-beta)-3-Hydroxyolean-12-en-28-oate', '(3?)-3-Hydroxyolean-12-en-28-oic acid', '3.beta.-hydroxy-Olean-12-en-28-oic acid', '(3beta)-3-hydroxyolean-12-en-28-oic acid', 'NS00019728', '(3.beta.)-3-hydroxy-Olean-12-en-28-oate', 'C17148', 'EN300-342251', '(3.beta.)-3-hydroxy-Olean-12-en-28-oic acid', '(3.beta.)-3-beta-hydroxy-Olean-12-en-28-oate', '3.BETA.-HYDROXYOLEAN-12-EN-28-OIC ACID', 'Q418628', 'OLEANOLIC ACID (CONSTITUENT OF BANABA LEAF)', 'Q-100572', '(3.beta.)-3-beta-hydroxy-Olean-12-en-28-oic acid', 'OLEANOLIC ACID (CONSTITUENT OF HOLY BASIL LEAF)', 'Oleanolic acid, primary pharmaceutical reference standard', 'C7EE6ACC-7175-4947-B524-FF8479525DA1', 'OLEANOLIC ACID (CONSTITUENT OF BANABA LEAF) [DSC]', 'OLEANOLIC ACID (CONSTITUENT OF HOLY BASIL LEAF) [DSC]', 'Oleanolic acid, European Pharmacopoeia (EP) Reference Standard', 'Oleanolic acid, United States Pharmacopeia (USP) Reference Standard', '(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylicacid', 'OLEANOLIC ACID', 'Oleanolic Acid', '508-02-1']	456.360345	7.233600000000009	missing	mcedrug	pluskal_fda_drugs_5005_P6_id
WWYNJERNGUHSAO-ZUHHCLADSA-N	WWYNJERNGUHSAO	C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	178737-52-5	['178737-52-5', 'SCHEMBL825664', 'DTXSID10859541', '(1S,3aS,3bR,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-1-hydroxy-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one', 'Norgestrel', '6533-00-2', '178737-52-5', 'Norgestrel', '6533-00-2']	312.20893	3.882600000000004	positive	mcedrug	pluskal_fda_drugs_5005_P6_id
HCYAFALTSJYZDH-UHFFFAOYSA-N	HCYAFALTSJYZDH	CNCCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	desipramine	['desipramine', 'Norimipramine', '50-47-5', 'Desmethylimipramine', 'Monodemethylimipramine', 'Desipramin', 'Demethylimipramine', 'Desimipramine', 'Dimethylimipramine', 'Dezipramine', 'Methylaminopropyliminodibenzyl', 'Imipramine, demethyl-', 'desipraminum', 'Desimpramine', 'Desipramina', 'DMI (pharmaceutical)', '3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE', 'N-(3-Methylaminopropyl)iminobibenzyl', 'Desipramine (D4)', 'Norpramine', 'Pertrofane', 'Sertofran', '5-(gamma-Methylaminopropyl)iminodibenzyl', 'DMI 50475', 'Desipraminum [INN-Latin]', 'Desipramina [INN-Spanish]', 'N-desmethylimipramine', 'Treyzafagit', 'CCRIS 7091', 'HSDB 3052', 'EINECS 200-040-0', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine', 'Desipramine (INN)', 'UNII-TG537D343B', 'BRN 1432747', '10,11-Dihydro-5-(3-methylaminopropyl)-5H-dibenz(b,f)azepine', '5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N-methyl-', 'CHEBI:47781', 'TG537D343B', 'CHEMBL72', '5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N-methyl-', 'DTXSID6022896', '5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(methylamino)propyl)-', 'DESIPRAMINE [INN]', 'Desipraminum (INN-Latin)', 'Desipramina (INN-Spanish)', 'Desipramine [INN:BAN]', '10,11-dihydro-5-(3-(methylamino)propyl)-5h-dibenz(b,f)azepine', 'Desmethylimipramine;Imipramine,demethyl-;Methylaminopropyliminodibenzyl', 'CAS-58-28-6', 'NCGC00015340-02', '5H-Dibenz[b,f]azepine, 10,11-dihydro-5-[3-(methylamino)propyl]-', '3-(10,11-dihydro-5H-dibenzo(b,f)azepin-5-yl)-N-methylpropan-1-amine', 'Imipramine-M Nor', 'Desipramine;Norpramin', '(3-(10H,11H-Dibenzo[b,f]azepin-5-yl)propyl)methylamine', 'Pertofran (Salt/Mix)', 'Spectrum_000441', 'Pertofrane (Salt/Mix)', 'DESIPRAMINE [MI]', 'Prestwick0_000343', 'Prestwick1_000343', 'Prestwick2_000343', 'Prestwick3_000343', 'Spectrum2_000091', 'Spectrum3_000379', 'Spectrum4_000314', 'Spectrum5_000833', 'Lopac-D-3900', 'DESIPRAMINE [HSDB]', 'DESIPRAMINE [VANDF]', 'Lopac0_000358', 'SCHEMBL34384', 'BSPBio_000405', 'BSPBio_002137', 'DESIPRAMINE [WHO-DD]', 'KBioGR_000928', 'KBioSS_000921', 'DivK1c_000190', 'SPBio_000042', 'SPBio_002326', 'BPBio1_000447', 'DTXCID902896', 'GTPL2399', 'BDBM35229', 'HY-B1272A', 'KBio1_000190', 'KBio2_000921', 'KBio2_003489', 'KBio2_006057', 'KBio3_001357', 'N06AA01', 'NINDS_000190', '10, 11-Dihydro-N-methyl-5H-dibez[b,f]azepine-5-propanamine', 'HMS3430H03', 'HMS3742I19', '3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-propan-1-amine', 'AKOS001681456', 'CCG-118231', 'CS-8193', 'DB01151', 'SDCCGSBI-0050346.P005', '4-(2H-Tetrazol-5-yl)phenylboronicacid', 'IDI1_000190', 'NCGC00015340-01', 'NCGC00015340-03', 'NCGC00015340-04', 'NCGC00015340-05', 'NCGC00015340-06', 'NCGC00015340-07', 'NCGC00015340-08', 'NCGC00015340-09', 'NCGC00015340-10', 'NCGC00015340-11', 'NCGC00015340-13', 'NCGC00015340-22', 'NCGC00024375-04', 'AC-15977', 'SBI-0050346.P004', 'AB00053450', 'NS00010406', 'C06943', 'D07791', 'AB00053450_14', 'EN300-18293453', 'L001089', 'Q423288', 'BRD-K60762818-003-15-3', 'IMIPRAMINE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', '5-(3-methylaminopropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine', '5H-Dibenzo[b, f]azepine, N-(3-methylaminopropyl)-, 10,11-Dihydro', '3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methyl-1-propanamine #', 'N-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N-methylamine', '(3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amine', '(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(methyl)amine', 'Desipramine (hydrochloride)', '58-28-6', 'desipramine', 'Desipramine (hydrochloride)', '58-28-6']	266.178299	2.662160000000001	positive	mcedrug	pluskal_fda_drugs_5005_P6_id
SMANXXCATUTDDT-QPJJXVBHSA-N	SMANXXCATUTDDT	Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1	Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1	flunarizine	['flunarizine', '52468-60-7', 'Sibelium', '1-(Bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine', 'Flunarizinum', 'Flunarizina', 'Flunarizinum [INN-Latin]', 'Flunarizina [INN-Spanish]', 'Narzine', '40218-96-0', 'UNII-R7PLA2DM0J', 'R7PLA2DM0J', 'EINECS 257-937-5', '(E)-1-(Bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)piperazine', 'Flunarizine (INN)', 'DTXSID6045616', '1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine', 'Piperazine, 1-(bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)-, (E)-', 'CHEMBL30008', '(E)-1-[Bis-(p-fluorophenyl)methyl]-4-cinnamylpiperazine', 'DTXCID4025616', '(Z)-Flunarizine', '1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine', 'Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)-, (E)-', 'FLUNARIZINE [INN]', 'Flunarizine [INN:BAN]', 'R14950', '(E)-1-(BIS-(P-FLUOROPHENYL)METHYL)-4-CINNAMYLPIPERAZINE', 'Sibelium (TN)', 'CAS-52468-60-7', '1-[bis(4-fluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine', 'Flunarizine2HCl', '1-(bis(4-fluorophenyl)methyl)-4-((2E)-3-phenylprop-2-en-1-yl)piperazine', 'NCGC00018102-06', 'EINECS 254-842-0', 'FLUNARIZINE [MI]', 'Prestwick2_000312', 'Prestwick3_000312', 'Spectrum5_001570', 'Lopac0_000527', 'SCHEMBL43440', 'SCHEMBL43441', 'BSPBio_000304', 'BSPBio_001341', 'BSPBio_003096', 'FLUNARIZINE [WHO-DD]', '1-[bis-(4-Fluorophenyl)methyl]-4-cinnamylpiperazine', 'BPBio1_000336', '1-[Bis(4-fluorophenyl)methyl]-4-[(2Z)-3-phenyl-2-propen-1-yl]piperazine', 'BCBcMAP01_000120', 'CHEBI:92209', 'cid_6365505', 'GTPL12488', '1-[bis(4-fluorophenyl)methyl]-4-[(E)-cinnamyl]piperazine', 'N07CA03', 'CHEBI:135652', 'HMS1361D03', 'HMS1791D03', 'HMS1989D03', 'HMS2089H21', 'HY-B0358', 'Tox21_110825', 'BDBM50017702', 'Piperazine, 1-(bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)-', '1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propenyl]piperazine', '4-((2E)-3-phenylprop-2-enyl)-1-[bis(4-fluorophenyl)methyl]piperazine', 'AKOS015960783', 'Tox21_110825_1', 'AC-1283', 'CCG-204617', 'DB04841', 'SDCCGSBI-0050510.P004', 'IDI1_000043', 'IDI1_033811', 'NCGC00018102-04', 'NCGC00018102-05', 'NCGC00018102-07', 'NCGC00018102-08', 'NCGC00018102-09', 'NCGC00018102-10', 'NCGC00018102-12', 'NCGC00018102-24', 'NCGC00024308-04', 'NCGC00024308-05', 'NCGC00024308-06', 'NCGC00024308-07', 'AS-75845', 'SBI-0050510.P003', 'CS-0013608', 'NS00003460', 'D07971', 'D93478', 'AB00053586-15', 'AB00053586_16', 'AB00053586_17', 'A899896', 'EN300-22842458', 'Q416237', '1-[bis(4-fluorophenyl)methyl]-4-cinnamyl- piperazine', 'BRD-K12184470-300-01-8', 'BRD-K29582677-001-02-7', 'BRD-K29582677-300-05-6', 'BRD-K29582677-300-06-4', '1-[Bis-(4-fluoro-phenyl)-methyl]-4-(3-phenyl-allyl)-piperazine', '1-[Bis-(4-fluoro-phenyl)-methyl]-4-((E)-3-phenyl-allyl)-piperazine', 'Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propenyl]-', '1-[Bis-(4-fluoro-phenyl)-methyl]-4-(3-phenyl-allyl)-piperazine(Flunarizine)', 'Flunarizine dihydrochloride', 'flunarizine hydrochloride', '30484-77-6', 'Flunarizine 2HCl', 'Flunarizine HCl', '27064-95-5', 'Flunarizine (dihydrochloride)', 'KW-3149', '1-(Bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine dihydrochloride', 'Flunarizine (as hydrochloride)', '(E)-1-(Bis-(p-fluorophenyl)methyl)-4-cinnamylpiperazine dihydrochloride', '1-[BIS(4-FLUOROPHENYL)METHYL]-4-CINNAMYLPIPERAZINE DIHYDROCHLORIDE', 'R-14950', 'R 14,950', 'MFCD00058198', 'C11102TO53', 'NSC-757807', '1-[Bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)piperazine dihydrochloride', '(E)-1-(Bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)piperazine dihydrochloride', '1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride', 'Piperazine, 1-(bis(4-fluorophenyl)methyl)-4-(3-phenyl-2-propenyl)-, dihydrochloride, (E)-', 'Flugeral', 'SR-01000000006', 'EINECS 250-216-6', 'Flunarizine hydrochloride [USAN:JAN]', 'UNII-C11102TO53', '(E)-1-[Bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)piperazine dihydrochloride', 'R 14950', 'Prestwick_222', 'EINECS 248-203-5', 'Flunarizine dihydroch', 'Flunarizine * 2HCl', 'Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]-, hydrochloride (1:2)', 'Flunarizine hydrochloride,(S)', 'SPECTRUM1500993', 'CHEMBL552659', 'SCHEMBL1009444', 'SCHEMBL1321708', 'CHEBI:31621', 'HY-B0358A', 'DTXSID80184554', 'HMS1568P06', 'HMS1921O12', 'HMS3411C08', 'HMS3675C08', 'BCP02932', '3-(3-QUINOLINYL)ACRYLICACID', 'Tox21_500527', 'CCG-39000', 's2030', 'Flunarizine hydrochloride (JAN/USAN)', '(E)-1-(Bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine dihydrochloride', 'AKOS015895373', 'Piperazine, 1-(bis(p-fluorophenyl)methyl)-4-cinnamyl-, dihydrochloride, (E)-', 'AC-2152', 'BCP9000695', 'FLUNARIZINE HYDROCHLORIDE [JAN]', 'KS-5125', 'LP00527', 'NSC 757807', '1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine dihydrochloride', 'FLUNARIZINE DIHYDROCHLORIDE [MI]', 'FLUNARIZINE HYDROCHLORIDE [USAN]', 'FLUNARIZINE HYDROCHLORIDE [MART.]', 'NCGC00093920-01', 'NCGC00093920-02', 'NCGC00093920-03', 'NCGC00261212-01', 'BF166238', 'LS-15141', 'BCP0726000286', 'FLUNARIZINE DIHYDROCHLORIDE [WHO-DD]', 'Flunarizine dihydrochloride, >=98% (TLC)', 'EU-0100527', 'NS00076409', 'SW196530-3', 'A51066', 'D01303', 'F 8257', 'Flunarizine dihydrochloride for system suitability', 'A820398', 'FLUNARIZINE DIHYDROCHLORIDE [EP MONOGRAPH]', 'Q-100983', 'SR-01000000006-2', 'SR-01000000006-4', 'SR-01000000006-9', 'Q27275038', 'Flunarizine Dihydrochloride 1.0 mg/ml in Methanol (as free base)', 'Flunarizine dihydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-[bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)-piperazine dihydrochloride', '1-[BIS(4-FLUOROPHENYL)METHYL]-4-[(E)-3-PHENYLPROP-2-ENYL]PIPERAZINE 2HCL', 'Flunarizine dihydrochloride for system suitability, European Pharmacopoeia (EP) Reference Standard', 'flunarizine', 'Flunarizine (dihydrochloride)', '30484-77-6']	404.206405	5.2210700000000045	positive	mcedrug	pluskal_fda_drugs_5005_P6_id
AOJJSUZBOXZQNB-TZSSRYMLSA-N	AOJJSUZBOXZQNB	COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O	COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)c(O)c1C2=O	doxorubicin	['doxorubicin', 'Adriamycin', '23214-92-8', 'Adriablastin', 'Doxil', 'Doxorubicine', 'Adriblastina', 'Doxorubicinum', '14-Hydroxydaunomycin', 'Hydroxydaunorubicin', 'Doxorubicina', '14-Hydroxydaunorubicine', 'Adriamycin semiquinone', 'Doxorubicine [INN-French]', 'Doxorubicinum [INN-Latin]', 'Doxorubicina [INN-Spanish]', 'CCRIS 739', 'HSDB 3070', 'NCI-C01514', 'NDC 38242-874', 'EINECS 245-495-6', 'FI 106', 'CHEBI:28748', 'UNII-80168379AG', 'NSC-759155', 'CHEMBL53463', 'Caelyx (liposomal doxorubicin)', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-', '80168379AG', 'DTXSID8021480', '(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl-(3-amino-2,3,6-tridesoxy-alpha-L-lyxo-hexopyranosid)', '(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(8S,10S)-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(8S,10S)-10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', '1,2,3,4,6,11-Hexahydro-4beta,5,12-trihydroxy-4-(hydroxyacetyl)-10-methoxy-6,11-dioxonaphthacen-1beta-yl-3-amino-2,3,6-trideoxy-alpha-L-lyxohexopyranoside', 'ADR', 'ADM', 'Doxorubicine (INN-French)', 'Doxorubicinum (INN-Latin)', 'NSC-123127', 'Doxorubicina (INN-Spanish)', 'DOXORUBICIN (MART.)', 'DOXORUBICIN [MART.]', '(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione', '(8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione', 'Doxorubicin [USAN:INN:BAN]', 'ThermoDox', 'hydroxydaunomycin', 'MLS000028393', 'DM2', 'Doxorubicin-hLL1', '(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-(methyloxy)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-', 'Adriblastina (TN)', 'Doxorubicin-P4/D10', 'Doxorubicin (USAN/INN)', 'VALRUBICIN IMPURITY, DOXORUBICIN (USP IMPURITY)', 'VALRUBICIN IMPURITY, DOXORUBICIN [USP IMPURITY]', 'Doxorubicin-hLL1 conjugate', 'doxorrubicina', 'Doxorubicin-P4/D10 conjugate', 'Hydroxyldaunorubicin', 'Hydroxyl Daunorubicin', 'NSC123127', 'DOXORUBICIN [MI]', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', 'Prestwick0_000438', 'Prestwick1_000438', 'Prestwick2_000438', 'Prestwick3_000438', 'DOXORUBICIN [INN]', 'DOXORUBICIN [HSDB]', 'DOXORUBICIN [USAN]', 'Probes1_000151', 'Probes2_000129', 'DOXORUBICIN [VANDF]', 'SCHEMBL3243', 'BSPBio_000456', 'BSPBio_001031', 'DOXORUBICIN [WHO-DD]', '10-((3-Amino-2,3,6-trideoxy-D-lyxohexopyranosyl)oxy)-8-glycolcyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', 'SPBio_002395', '(8S-cis)-10-', 'BPBio1_000502', 'cid_443939', 'DTXCID301480', 'GTPL7069', 'Valrubicin impurity, doxorubicin', 'BDBM22984', 'BDBM32022', 'L01DB01', 'AOJJSUZBOXZQNB-TZSSRYMLSA-N', 'HMS2089H06', '(8S,10S)-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-8-GLYCOLOYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-5,12-NAPHTHACENEDIONE', '5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, (8S-CIS)-', 'GR-319', 'HY-15142A', 'LMPK13050001', 'AKOS015951330', 'Conjugate of doxorubicin with humanized monoclonal antibody LL1 against CD74', 'Conjugate of doxorubicin with monoclonal antibody P4/D10 against GP120', 'DB00997', 'SMP1_000106', 'NCGC00024415-35', 'NCGC00024415-37', 'NCGC00024415-38', 'NCGC00024415-40', 'NCGC00024415-41', 'NCGC00024415-42', 'NCGC00024415-61', 'BP-23114', 'NS00002473', '(8S,10S)-10', '(8S,10S)-10-', 'C01661', 'D03899', 'EN300-120698', 'Epirubicin hydrochloride impurity, doxorubicin-', 'H11954', 'Q18936', 'A816625', 'BRD-K92093830-003-04-3', 'BRD-K92093830-003-25-8', 'EPIRUBICIN HYDROCHLORIDE IMPURITY C [EP IMPURITY]', 'DAUNORUBICIN HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'EPIRUBICIN HYDROCHLORIDE IMPURITY, DOXORUBICIN- [USP IMPURITY]', '(7S,9R)-7-[(2S,4S,5S,6S)-4-Amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone;hydrochloride', '(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride', '(8S,10S)-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione', '(8S,10S)-10-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione', '(8S-cis)-10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroacetyl)-1-methoxy-5,12-naphthacenedione', '(8S-cis)-10-[(3-Amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione', '1,2,3,4,6,11-hexahydro-4beta,5,12-trihydroxy-4-(hydroxyacetyl)-10-methoxy-6, 11-Dioxonaphthacen-1beta-yl-3-amino-2,3,6-trideoxy-alpha-l-lyxohexopyranoside', '1392315-46-6', '5,12-naphthacenedione, 10-((3-Amino-2,3,6-trideoxy-alpha-l-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro- 6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione', '5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)-', 'Doxorubicin (hydrochloride)', '25316-40-9', 'doxorubicin', 'Doxorubicin (hydrochloride)', '25316-40-9']	543.174061	-1.714189999999998	both	mcedrug	pluskal_fda_drugs_5005_P6_id
LUBHDINQXIHVLS-UHFFFAOYSA-N	LUBHDINQXIHVLS	COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1	COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1	TOLRESTAT	['TOLRESTAT', '82964-04-3', 'Alredase', 'Lorestat', 'Tolrestatin', 'AY-27773', 'Tolrestatum', 'AY-27,773', 'AY 27773', '2-(6-Methoxy-N-methyl-5-(trifluoromethyl)naphthalene-1-carbothioamido)acetic acid', 'CHEMBL436', '0T93LG5NMK', 'CHEBI:48549', 'N-(6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonothioyl)-N-methylglycine', 'N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine', '2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid', 'N-(6-Methoxythio-5-(trifluoromethyl)-1-naphthoyl)sarcosine', 'Glycine, N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methyl-', 'Tolrestatum [Latin]', 'N-[6-Methoxythio-5-(trifluoromethyl)-1-naphthoyl]sarcosine', 'N-{[6-methoxy-5-(trifluoromethyl)-1-naphthyl]carbonothioyl}-N-methylglycine', '2-{1-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid', 'N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methylglycine', 'N-[[6-Methoxy-5-(trifluoromethyl)-1-naphthalenyl]thioxomethyl]-N-methylglycine', 'TOL', 'UNII-0T93LG5NMK', 'Alrestin', 'Tolrestat [USAN:INN:BAN]', 'Tolrestat?', 'Glycine, N-[[6-methoxy-5-(trifluoromethyl)-1-naphthalenyl]thioxomethyl]-N-methyl-', 'Alredase (TN)', 'TOLRESTAT [INN]', 'TOLRESTAT [MI]', 'Tolrestat (USAN/INN)', 'TOLRESTAT [USAN]', 'TOLRESTAT [MART.]', 'TOLRESTAT [WHO-DD]', 'SCHEMBL49326', 'GTPL7404', 'BDBM16314', 'DTXSID80904890', 'BCPP000039', 'BCP02377', 'AKOS005146007', 'CS-2040', 'DB02383', 'VS-0127', 'n-((6-methoxy-5-(trifluoromethyl)naphthalen-1-yl)thioxomethyl)-n-methylglycine', 'HY-16500', 'FT-0753651', 'C01621', 'D02323', 'J-522752', 'Q7814620', '[([6-Methoxy-5-(trifluoromethyl)-1-naphthyl]carbothioyl)(methyl)amino]acetic acid #', '[(6-Methoxy-5-trifluoromethyl-naphthalene-1-carbothioyl)-methyl-amino]-acetic acid', '2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid', 'N-[[5-(Trifluoromethyl)-6-methoxy-1-naphthalenyl]thioxomethyl]-N-methylglycine', 'TOLRESTAT', 'Tolrestat', '82964-04-3']	357.064649	2.5588500000000005	both	mcedrug	pluskal_fda_drugs_5005_P6_id
JQSHBVHOMNKWFT-UHFFFAOYSA-N	JQSHBVHOMNKWFT	c1cnc2cc3c(cc2n1)C1CNCC3C1	c1cnc2cc3c(cc2n1)C1CNCC3C1	Varenicline	['Varenicline', '249296-44-4', '6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene', 'Varenicline (INN)', 'CHEMBL556954', 'CP-526555', 'NCGC00247735-01', 'NCGC00247735-02', 'CHEMBL1396', 'SCHEMBL225687', '6,7,8,9-tetrahydro-6,10-methano-6H-pyrazino(2,3-h)benzazepine', '(6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline', 'DTXSID40861516', 'CP 526555; Champix; Chantix', 'BCP01413', 'BDBM50166908', 's6985', 'AKOS005145561', 'CS-0396', 'DB01273', 'SB17430', 'NCGC00247735-03', 'HY-10019', 'MS-23161', 'NS00000682', 'D08669', 'AB01568242_01', 'EN300-1695307', 'A849621', 'J-501695', 'Q56433825', '7,8,9,10-tetrahydro- 6,10-methano- 6H-pyrazino (2,3-h)(3) benzazepine', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino-[2,3-h][3]benzazepine', '5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-Triazatetracyclo[10.3.1.02, 11.04,9]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-Triazatetracyclo[10.3.1.02,11,04,9]hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9-pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]-hexadeca-2(11),3,5,7,9pentaene', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene', '7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino[2,3-h][3]benzazepine(Varenicline)', '5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene; dihydrochloride', 'Varenicline hydrochloride', '230615-23-3', 'Varenicline (Hydrochloride)', 'Varenicline dihydrochloride', '6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 6,7,8,9-tetrahydro-, monohydrochloride', 'CP 526555 hydrochloride', 'DTXSID8048941', '7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline hydrochloride', 'Varenicline HCl', 'DTXCID1028867', 'CAS-230615-23-3', 'CHEMBL2358534', 'ZUCZFANFKYSVKF-UHFFFAOYSA-N', 'BCP16506', 'Tox21_112901', 's5022', 'CP 526555 hcl; Chantix; Champix', 'CP-526555-18 HCl', 'AKOS005146499', 'Tox21_112901_1', 'CS-0828', 'HY-10020', 'MS-23508', '5,8,14-triazatetracyclo[10.3.1.0?,??.0?,?]hexadeca-2,4,6,8,10-pentaene hydrochloride', '5, 8, 14-triazatetracyclo[10.3.1.02, 11.04, 9]hexadeca-2, 4, 6, 8, 10-pentaene;hydrochloride', 'Varenicline', 'Varenicline (Hydrochloride)', '230615-23-3']	211.110947	1.2660599999999995	positive	mcedrug	pluskal_fda_drugs_5005_P6_id
HXSDFQWQRCUQHF-UHFFFAOYSA-N	HXSDFQWQRCUQHF	COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O	COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O	Heparin lithium salt	['Heparin lithium salt', '9045-22-1', '4-hydroxy-6-[4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid', 'SCHEMBL14960713', 'HXSDFQWQRCUQHF-UHFFFAOYSA-N', 'BCP32136', 'Heparin (Lithium salt)', 'Heparin lithium salt', 'Heparin (Lithium salt)', '9045-22-1']	623.013205	-4.942399999999992	missing	mcedrug	pluskal_fda_drugs_5006_A3_id
FNKQXYHWGSIFBK-RPDRRWSUSA-N	FNKQXYHWGSIFBK	CC(O)C(O)C1CNc2c(N1)c(=O)nc(N)[nH]2	C[C@H](O)[C@H](O)[C@H]1CNc2c(N1)c(=O)nc(N)[nH]2	69056-38-8	['69056-38-8', 'Sapropterin dihydrochloride', 'Biopten', 'SAPROPTERIN HYDROCHLORIDE', 'Sapropterin HCl', 'Kuvan', '(R)-2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride', 'Phenoptin', 'BioMarin T 1401', 'Shiratori SN 0588', '(6R)-5,6,7,8-Tetrahydro-L-Biopterin Dihydrochloride', 'Dapropterin hydrochloride', 'sapropterin 2HCl', 'UNII-RG277LF5B3', 'Sapropterin (dihydrochloride)', '(6R)-Tetrahydrobiopterin hydrochloride', 'RG277LF5B3', 'DTXSID0040620', 'CHEBI:32120', 'Sapropterin dihydrochloride [USAN]', 'T1401', 'SUN 0588', 'SUN-0588', '(6R)-5,6,7,8-Tetrahydrobiopterin dihydrochloride', 'T1401 (BIOMARIN)', 'DTXCID8020620', 'SUN-0588 (SHIRATORI)', 'T-1401', '(6beta)-5,6,7,8-Tetrahydro-L-biopterin dihydrochloride', '(6R)-tetrahydrobiopterin dihydrochloride', '(R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(1H)-one dihydrochloride', 'Sapropterin hydrochloride (JAN)', '(6R)-L-ERYTHRO-TETRAHYDROBIOPTERIN DIHYDROCHLORIDE', 'Sapropterin dihydrochloride (USAN)', 'SAPROPTERIN HYDROCHLORIDE [JAN]', 'SAPROPTERIN HYDROCHLORIDE (MART.)', 'SAPROPTERIN HYDROCHLORIDE [MART.]', '(-)-(6R)-2-AMINO-6-((1R,2S)-1,2-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDRO-4(3H)-PTERIDINONE DIHYDROCHLORIDE', '(6R)-2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-pteridinone dihydrochloride', '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one;dihydrochloride', '4(1H)-Pteridinone, 5,6,7,8-tetrahydro-2-amino-6-(1,2-dihydroxypropyl)-, dihydrochloride, (6R-(6R*(1R*,2S*)))-', '4(1H)-PTERIDINONE,2-AMINO-6-((1R,2S)-1,2-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDRO-, DIHYDROCHLORIDE, (6R)-', 'Biopten (TN)', 'Biobuden', 'Bipten', 'Sapropterin DiHCl', '(6R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride', '(6R)-2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-4(1H)-pteridinone dihydrochloride', '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride', 'JAVYGTOR', 'Kuvan (TN)', '6R-BH4 dihydrochloride', 'BH4', 'Dapropterin dihydrochloride', 'NCGC00160393-01', 'Tetrahydro-L-biopterin 2HCl', 'C9H17Cl2N5O3', 'SCHEMBL258963', 'CHEMBL1201775', 'HY-A0124A', 'RKSUYBCOVNCALL-NTVURLEBSA-N', 'Tetrahydrobiopterin dihydrochloride', 'BCP09678', 'EX-A7412', 'Tox21_111782', 'MFCD00891665', 's9568', 'AKOS016842774', 'AKOS037649224', 'CS-5740', 'SAPROPTERIN DIHYDROCHLORIDE [MI]', '6R-Tetrahydro-L-biopterin dihydrochloride', 'AC-30208', 'BS-17377', 'Tetrahydrobiopterin (THB) dihydrochloride', 'SAPROPTERIN DIHYDROCHLORIDE [VANDF]', 'CAS-69056-38-8', 'SAPROPTERIN DIHYDROCHLORIDE [WHO-DD]', 'D01798', 'D82236', 'SAPROPTERIN DIHYDROCHLORIDE [ORANGE BOOK]', 'Q27114793', '(6.BETA.)-5,6,7,8-TETRAHYDRO-L-BIOPTERIN DIHYDROCHLORIDE', 'Tetrahydrobiopterin (THB) dihydrochloride is known as an activating NOS cofactor.', '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride', '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one dihydrochloride', '(R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(1H)-onedihydrochloride', '69056-38-8', 'Sapropterin (dihydrochloride)', '69056-38-8']	241.117489	-1.9421399999999995	missing	mcedrug	pluskal_fda_drugs_5006_A3_id
SDYYIRPAZHJOLM-UHFFFAOYSA-N	SDYYIRPAZHJOLM	CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1	CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1	Pipofezine	['Pipofezine', '24886-52-0', '5-Methyl-3-(4-methylpiperazin-1-yl)-5H-benzo[b]pyridazino[4,3-e][1,4]oxazine', '5-Methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino[3,4-b][1,4]benzoxazine', 'Pipofezine [INN]', '5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazine', 'P8T739L1FA', 'DTXSID5046271', 'NCGC00160646-01', '5H-Pyridazino[3,4-b][1,4]benzoxazine, 5-methyl-3-(4-methyl-1-piperazinyl)-', 'DTXCID3026271', '5-Methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino(3,4-b)(1,4)benzoxazine', 'CAS-24886-52-0', 'UNII-P8T739L1FA', '5H-PYRIDAZINO(3,4-B)(1,4)BENZOXAZINE, 5-METHYL-3-(4-METHYL-1-PIPERAZINYL)-', '5-Methyl-3-(4-methylpiperazin-1-yl)-5H-benzo[b]pyridazino[4,3-e][1,4]oxazine;5H-Pyridazino[3,4-b][1,4]benzoxazine, 5-methyl-3-(4-methyl-1-piperazinyl)-', 'MFCD00409223', '5-methyl-3-(4-methylpiperazin-1-yl)-5H-pyridazino[3,4-b][1,4]benzoxazine', 'PIPOFEZINE [WHO-DD]', 'Oprea1_716415', 'CBDivE_006387', 'SCHEMBL366226', 'CHEMBL1886755', 'SDYYIRPAZHJOLM-UHFFFAOYSA-N', 'CS-D0905', 'Tox21_111953', 'AKOS005267147', 'Tox21_111953_1', 'CCG-103100', 'NCGC00160646-02', 'AS-10686', 'FT-0682993', 'NS00125260', 'A854192', 'SR-01000883689', 'Q4363230', 'SR-01000883689-1', '5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3, 4-b][1, 4]benzoxazine', '5-methyl-3-(4-methylpiperazino)-5H-pyridazino[3,4-b][1,4]benzoxazine', '5-Methyl-3-(4-methylpiperazinyl)-5H-pyridazino[4,3-b][1,4]benzoxazine', '5-Methyl-3-(4-methylpiperazin-1-yl)-5H-benzo[b]pyridazino[4,3-e][1,4]oxazine;5H-yridazino[3,4-]1,4]enzoxazine, 5-ethyl-3-(4-ethyl-1-iperazinyl)-', 'Azaphen (dihydrochloride monohydrate)', '63302-99-8', 'Pipofezine', 'Azaphen (dihydrochloride monohydrate)', '63302-99-8']	297.15896	0.0353499999999999	positive	mcedrug	pluskal_fda_drugs_5006_A3_id
ZNOVTXRBGFNYRX-STQMWFEESA-N	ZNOVTXRBGFNYRX	CN1c2c(NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)[nH]c(N)nc2=O	CN1c2c(NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[nH]c(N)nc2=O	Levomefolic acid	"['Levomefolic acid', '31690-09-2', 'Levomefolinic acid', 'LEVOMEFOLATE', 'LMSR', 'L-methylfolate', 'Levomefolicacid', '5-Methyltetrahydrofolate', 'L-5-Methyltetrahydrofolate', 'L-5-MTHF', '(6S)-5-methyltetrahydrofolate', '(S)-2-(4-((((S)-2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid', '5- methyltetrahydrofolate', '8S95DH25XC', 'CHEBI:15641', '5-methyl-(6s)-tetrahydrofolic acid', '[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate', '(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid', 'Metafolin (TN)', 'N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID', 'N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid', '(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid', 'N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid', 'N-[4-[[[(6S)-2-Amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-L-glutamic acid', 'THH', 'Levomefolic acid [USAN]', 'Levomefolinic acid [USAN]', 'UNII-8S95DH25XC', 'L-5-Methyltetrahydrofolic acid', '5-Methyltetrahydropteroyl monoglutamate', '(6s)-5-methyltetrahydrofolic acid', 'LEVOMEFOLATE [VANDF]', 'SCHEMBL79586', 'Levomefolic acid (USAN/INN)', 'Levomefolic acid [USAN:INN]', 'L-METHYLFOLATE [VANDF]', 'LEVOMEFOLIC ACID [INN]', 'CHEMBL1231574', 'SCHEMBL12704423', '(6S)-5-MTHF', '(See also L375720)""""', 'DTXSID00185583', 'CHEBI:136009', 'LEVOMEFOLIC ACID [WHO-DD]', 'ZNOVTXRBGFNYRX-STQMWFEESA-N', 'AMY39069', 'BDBM50391007', 'MFCD00870135', 's6909', 'AKOS016008744', 'AKOS025402272', 'AC-7460', 'AS-0793', 'CS-1067', 'DB11256', 'NCGC00378841-01', 'NCGC00485934-01', 'HY-14781', 'L-Glutamic acid, N-(4-(((2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, (S)-', 'N-[4-[[[(6S)-2-Amino-5-methyl-1,4,5,6,7,8-hexahydro-4-oxopteridine-6-yl]methyl]amino]benzoyl]-L-glutamic acid', 'L0335', 'NS00014759', '(6s)-5-methyl-5,6,7,8-tetrahydrofolic acid', 'C00440', 'D09353', '(6S)-5-METHYLTETRAHYDROFOLATE [WHO-DD]', 'EN300-19768229', 'Q192553', 'J-018513', 'Levomefolic acid 100 microg/mL in Acetonitrile:Water', '(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid', '(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioicacid', '(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid', 'L-GLUTAMIC ACID, N-(4-((((6S)-2-AMINO-3,4,5,6,7,8-HEXAHYDRO-5-METHYL-4-OXO-6- PTERIDINYL)METHYL)AMINO)BENZOYL)-', 'L-Glutamic acid, N-[4-[[(2-amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-', 'N-(4-((((6S)-2-AMINO-5-METHYL-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDIN-6- YL)METHYL)AMINO)BENZOYL)-L-GLUTAMIC ACID', 'N-(4-((((6S)-2-Amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamic acid', 'N-{[4-({[(6S)-2-amino-4-hydroxy-5-methyl-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid', 'N-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid', 'Levomefolic acid', 'Levomefolic acid', '31690-09-2']"	459.186632	-0.9349599999999972	missing	mcedrug	pluskal_fda_drugs_5006_A3_id
ZDXPYRJPNDTMRX-UHFFFAOYSA-N	ZDXPYRJPNDTMRX	NC(=O)CCC(N)C(=O)O	NC(=O)CCC(N)C(=O)O	DL-Glutamine	['DL-Glutamine', '585-21-7', '6899-04-3', '2,5-diamino-5-oxopentanoic acid', 'glutamin', 'H-DL-Gln-OH', 'Glutamine, DL-', '2-amino-4-carbamoylbutanoic acid', '.gamma.-Glutamine', 'L-GLUTAMINE (alpha-15N)', 'NSC27421', 'NSC-97925', '5L555N1902', 'glutamina', '(+/-)-Glutamine;DL-Gl', 'gamma-Glutamine', 'Hgln', 'd(-)-glutamine', 'Glutaminsaeure-5-amid', 'Glutamine DL-form', 'GLUTAMINE,L-', 'glutamic acid gamma-amide', 'SR-01000075451', 'L-Glutamic acid .gamma.-amide', 'CHEBI:28300', 'DL Glutamine', '2-Amino-4-carbamoylbutyric acid', '(+-)-Glutamine', 'DL-Gl', '()-Glutamine;DL-Gl', 'DL-GLN', 'SCHEMBL7452', '(+/-)-GLUTAMINE', 'NCIOpen2_001762', 'D(-)-Glutamic acid-5-amide', 'GLUTAMINE DL-FORM [MI]', 'DTXSID1044304', '2-amino-4-carbamoyl-butyric acid', 'UNII-5L555N1902', 'HY-B1346', 'NSC97925', 'EINECS 230-006-0', 'MFCD00065103', 'NSC 97925', 's3963', 'AKOS000120990', 'AKOS016368274', 'CCG-266175', 'CS-4898', '( inverted exclamation markA)-Glutamine', 'AC-24108', 'DS-14402', 'Pentanoic acid,5-diamino-5-oxo-, (S)-', 'SY020875', 'AI3-32686', 'AM20100425', 'G0062', 'NS00006419', 'NS00096392', 'EN300-21443', 'A20658', 'A20672', 'C00303', 'A915570', 'L000914', 'Q-101652', 'SR-01000075451-1', 'SR-01000075451-4', 'SR-01000075451-5', 'Q27103623', 'Z104497332', 'D3B73117-6905-4CF4-AC3E-565B11432FFA', '2,5-Diamino-5-oxpentanoicacid;5-diamino-5-oxo-(s)-pentanoicaci;Cebrogen;Glumin;Glutamic acid 5-amide', 'D(-)-Glutamic acid-5-amide;D-2-Aminoglutaramic acid;h-d-gln-oh;(R)-2-Amino-4-carbamoyl-butyric acid', 'DL-Glutamine', 'DL-Glutamine', '6899-04-3']	146.069142	-1.3361999999999998	positive	mcedrug	pluskal_fda_drugs_5006_A3_id
FBPFZTCFMRRESA-KVTDHHQDSA-N	FBPFZTCFMRRESA	OCC(O)C(O)C(O)C(O)CO	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	D-mannitol	['D-mannitol', 'mannitol', '69-65-8', 'Mannite', 'Osmitrol', 'Manna sugar', '87-78-5', 'Cordycepic acid', 'Osmofundin', 'Resectisol', 'Diosmol', 'Mannit', 'Mannazucker', 'Mannidex', 'Mannigen', 'Mannistol', 'Invenex', 'Isotol', 'Osmosal', 'Marine Crystal', 'Maniton-S', 'D-(-)-Mannitol', 'Bronchitol', 'Mannitol, D-', '(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol', 'Mannogem 2080', '(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol', 'DL-Mannitol', 'Mannitol 5%', 'Mannitol (VAN)', 'Aridol', 'Mannitol 10%', 'Mannitol 15%', 'Mannitol 20%', 'Osmitrol 5% In Water', 'Osmitrol 10% In Water', 'Osmitrol 15% In Water', 'Osmitrol 20% In Water', 'SDM No. 35', 'Hexahydroxyhexane', 'Resectisol In Plastic Container', 'Mannitol (USP)', 'Mannitol 5% In Plastic Container', 'NCI-C50362', 'Mannitol 10% In Plastic Container', 'Mannitol 15% In Plastic Container', 'Mannitol 20% In Plastic Container', 'CCRIS 369', 'Mannitolum', 'HSDB 714', 'Manitol', 'CHEBI:16899', 'BRN 1721898', 'Maniton s', 'Mannitol;Mannite', 'UNII-3OWL53L36A', 'Mannitol [USP]', 'NSC 407017', '3OWL53L36A', 'INS NO.421', 'OSMITROL 5% IN WATER IN PLASTIC CONTAINER', 'DTXSID1023235', 'OSMITROL 10% IN WATER IN PLASTIC CONTAINER', 'OSMITROL 15% IN WATER IN PLASTIC CONTAINER', 'OSMITROL 20% IN WATER IN PLASTIC CONTAINER', 'INS-421', 'E-421', 'MFCD00064287', 'NSC-407017', 'E421', 'DTXCID603235', '133-43-7', 'mannitol-d', 'DTXSID30858955', '4-01-00-02841 (Beilstein Handbook Reference)', 'Mannitol [USAN]', '1,2,3,4,5,6-Hexanehexol', 'manita', 'NCGC00164246-01', 'MANNITOL (II)', 'MANNITOL [II]', 'Mannidex 16700', 'E 421', 'MANNITOL (MART.)', 'MANNITOL [MART.]', 'MANNITOL (USP-RS)', 'MANNITOL [USP-RS]', 'MTL', 'MANNITOL 25%', 'MANNITOL (EP IMPURITY)', 'MANNITOL [EP IMPURITY]', 'rel-(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol', 'MANNITOL (EP MONOGRAPH)', 'MANNITOL [EP MONOGRAPH]', 'MANNITOL (USP MONOGRAPH)', 'MANNITOL [USP MONOGRAPH]', 'D-Mannit', 'CAS-69-65-8', 'ISOMALT IMPURITY B (EP IMPURITY)', 'ISOMALT IMPURITY B [EP IMPURITY]', 'Osmitrol (TN)', 'SMR000857324', 'SR-01000838849', 'D-Mannitol, EP, USP grade', 'NSC 9256', 'EINECS 200-711-8', 'EINECS 201-770-2', 'Cordycepate', 'D-mitobronitol', 'MANNITOL 10% W/ DEXTROSE 5% IN DISTILLED WATER', 'AI3-19511', 'Mannit p', 'NSC407017', 'D-?Mannitol', 'Bronchitol (TN)', '(D)-mannitol', 'Mannitol 25', 'Mannitol 35', 'Mannitol 60', 'D(-)Mannitol', 'Mannitol,(S)', 'Pearlitol 25 c', 'Pearlitol 50 c', 'Mannitol m300', 'Pearlitol 160 c', 'Mannitol 200', 'Mannitol 300', 'Pearlitol 200 sd', 'Pearlitol 300 dc', 'Mannitol 2080', 'D-Mannit 1000 microg/mL in Methanol', 'ARIDOL KIT', 'D-Mannitol (Osmitrol)', 'D-Mannitol (JP17)', 'MANNITOL [HSDB]', 'MANNITOL [INCI]', 'MANNITOL [FCC]', 'MANNITOL 15% W/ DEXTROSE 5% IN SODIUM CHLORIDE 0.45%', 'MANNITOL 5% W/ DEXTROSE 5% IN SODIUM CHLORIDE 0.12%', 'Crystalline mannitol fine', 'MANNITOL [MI]', 'MANNITOL [VANDF]', 'D-Mannitol, ACS reagent', 'D-Mannitol, >=98%', 'M0044', 'D-MANNITOL [JAN]', 'SCHEMBL919', 'bmse000099', 'CHEMBL689', 'Epitope ID:114705', 'MANNITOL [WHO-DD]', 'Isomalt impurity, mannitol-', 'GD11 Rx SCM C5', 'Crystalline mannitol standard', 'D-MANNITOL [WHO-IP]', 'ED1D1E61-FEFB-430A-AFDC-D1F4A957FC3D', 'MLS001335977', 'MLS001335978', 'D-Mannitol, Biochemical grade', 'Crystalline mannitol extra-fine', 'MANNITOL [ORANGE BOOK]', 'D-Mannitol, AR, >=99%', 'D-Mannitol, LR, >=99%', 'CHEBI:29864', 'CURESTEM CELL HEALER C20', 'FBPFZTCFMRRESA-KVTDHHQDSA-N', 'MANNITOLUM [WHO-IP LATIN]', 'DTXCID001324372', 'HMS2230N11', '287100-73-6', 'AMY33410', 'Aridol Bronchial Challenge Test Kit', 'HY-N0378', 'Tox21_112092', 'Tox21_201487', 'Tox21_300483', 'POTASSIUMNONAFLUORO-T-BUTOXIDE', 'AKOS006280947', 'D-Mannitol, plant cell culture tested', 'Tox21_112092_1', 'BCP9000575', 'CCG-266445', 'D-Mannitol, BioXtra, >=98% (GC)', 'DB00742', 'D-Mannitol, NIST(R) SRM(R) 920', 'NCGC00164246-03', 'NCGC00164246-04', 'NCGC00164246-05', 'NCGC00254277-01', 'NCGC00259038-01', '85085-15-0', 'AC-12776', 'AC-14054', 'AS-30501', 'D-Mannitol, tested according to Ph.Eur.', 'D-Mannitol, p.a., 96.0-101.5%', 'D-Mannitol, SAJ first grade, >=99.0%', 'SORBITOL-MANNITOL COMPONENT MANNITOL', 'D-Mannitol, SAJ special grade, >=99.0%', 'NS00068035', 'S2381', 'SW220287-1', 'MANNITOL COMPONENT OF SORBITOL-MANNITOL', 'C00392', 'D00062', 'EN300-212188', 'AB00443917_06', 'ISOMALT IMPURITY, MANNITOL- [USP IMPURITY]', 'ISOMALT IMPURITY, MANNITOL-(USP IMPURITY)', 'Q407646', 'Q-101039', 'SR-01000838849-3', 'SR-01000838849-4', 'D-Mannitol, ACS reagent, for microbiology, >=99.0%', 'LACTITOL MONOHYDRATE IMPURITY C [EP IMPURITY]', 'D-Mannitol, meets EP, FCC, USP testing specifications', 'Mannitol, European Pharmacopoeia (EP) Reference Standard', 'Z1198149813', 'D-Mannitol, BioUltra, >=99.0% (sum of enantiomers, HPLC)', 'Mannitol, United States Pharmacopeia (USP) Reference Standard', 'D-Mannitol, >=99.9999% (metals basis), for boron determination', 'Mannitol, Pharmaceutical Secondary Standard; Certified Reference Material', 'D-mannitol', 'D-Mannitol', '69-65-8']	182.079038	-3.5854000000000004	negative	mcedrug	pluskal_fda_drugs_5006_A3_id
XWLUWCNOOVRFPX-UHFFFAOYSA-N	XWLUWCNOOVRFPX	O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O	O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O	Fosphenytoin	['Fosphenytoin', '93390-81-9', 'Cerebyx', '(3-Phosphoryloxymethyl)phenytoin', 'Fosfenitoina [INN-Spanish]', 'Fosphenytoine [INN-French]', 'Fosphenytoinum [INN-Latin]', '(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl dihydrogen phosphate', 'Fosphenytoin (INN)', 'NP-06', 'CHEBI:5165', 'DTXSID9044299', 'Sesquient', 'B4SF212641', 'Fosfenitoina', 'Fosphenytoine', 'Fosphenytoinum', '2,4-Imidazolidinedione, 5,5-diphenyl-3-((phosphonooxy)methyl)-', 'FOSPHENYTOIN [INN]', 'Fosphenytoin [INN:BAN]', '[(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methoxy]phosphonic acid', 'UNII-B4SF212641', 'HSDB 7523', 'FOSPHENYTOIN [MI]', '2,4-Imidazolidinedione, 5,5-diphenyl-3-((phosphonooxy)methyl)-, (SP-4-2)-', 'FOSPHENYTOIN [HSDB]', 'FOSPHENYTOIN [VANDF]', 'SCHEMBL94254', 'BIDD:GT0220', 'FOSPHENYTOIN [WHO-DD]', 'GTPL7190', 'CHEMBL1201336', 'DTXCID7024299', 'XWLUWCNOOVRFPX-UHFFFAOYSA-N', 'HY-B1657', 'Tox21_113670', 'DB01320', 'NCGC00249894-01', 'CAS-93390-81-9', 'CS-0013613', 'NS00014335', 'C07840', 'D07993', 'EN300-18563827', 'Q5473363', '3-(HYDROXYMETHYL)-5,5-DIPHENYLHYDANTOIN, PHOSPHATE (ESTER)', '[(2-hydroxy-5-oxo-4,4-diphenyl-4,5-dihydro-1H-imidazol-1-yl)methoxy]phosphonic acid', 'Fosphenytoin sodium', '92134-98-0', 'Fosphenytoin disodium salt', 'Pro-Epanutin', 'Fosphenytoin disodium', 'CI 982', 'ACC-9653', 'ACC-9653-010 (sodium salt)', 'CI-982', '7VLR55452Z', 'disodium;(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate', '3-(Hydroxymethyl)-5,5-diphenylhydantoin, disodium phosphate (ester)', 'Fosphenytoin (disodium)', 'DTXSID1044271', '92134-98-0 (sodium)', '2,4-Imidazolidinedione, 5,5-diphenyl-3-((phosphonooxy)methyl)-, disodium salt', 'ACC-9653-010', 'Sodium (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate', 'Fosphenytoin sodium hydrate', 'FOSPHENYTOIN SODIUM (MART.)', 'FOSPHENYTOIN SODIUM [MART.]', 'FOSPHENYTOIN SODIUM (USP-RS)', 'FOSPHENYTOIN SODIUM [USP-RS]', 'Fosphenytoinsodium', 'ACC 9653', 'Fosphenytoin sodium [USAN]', 'Fosphenytoin_Sodium', 'FOSPHENYTOIN SODIUM (USP IMPURITY)', 'FOSPHENYTOIN SODIUM [USP IMPURITY]', 'FOSPHENYTOIN SODIUM (USP MONOGRAPH)', 'FOSPHENYTOIN SODIUM [USP MONOGRAPH]', 'ACC 9653-010', 'Fostoin', 'UNII-7VLR55452Z', 'Fosphenytoin sodium [USAN:USP]', 'Phosphenytoin sodium', 'Cerebyx (TN)', 'Fosphenytoin (sodium)', 'CHEMBL919', 'Fosphenytoin sodium (USP)', 'SCHEMBL119417', 'NPC-06', 'DTXCID9024271', 'GQPXYJNXTAFDLT-UHFFFAOYSA-L', 'FOSPHENYTOIN SODIUM [VANDF]', 'BCP13859', 'FOSPHENYTOIN SODIUM [WHO-DD]', 'MFCD20527322', '5,5-diphenyl-3-[(phosphonooxy)methyl]-2,4-imidazolidinedione disodium salt', 'AKOS015915510', 'AC-1705', 'FOSPHENYTOIN DISODIUM SALT [MI]', 'FOSPHENYTOIN SODIUM [ORANGE BOOK]', 'D02096', 'D81920', 'A844152', 'ACC 9653 pound>>ACC9653 pound>>ACC-9653', 'Q27268914', 'disodium (2,5-dioxo-4,4-diphenyl-1-imidazolidinyl)methyl phosphate', '5,5-Diphenyl-3-[(phosphonooxy)methyl]-2,4-imidazolidinedione disodium salt hydrate', 'disodium [2,5-bis(oxidanylidene)-4,4-diphenyl-imidazolidin-1-yl]methyl phosphate', 'Fosphenytoin', 'Fosphenytoin (disodium)', '92134-98-0']	362.066773	1.4393799999999997	both	mcedrug	pluskal_fda_drugs_5006_A3_id
KXKPYJOVDUMHGS-OSRGNVMNSA-N	KXKPYJOVDUMHGS	CC(=O)NC1C(O)OC(OS(=O)(=O)O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O	CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](OS(=O)(=O)O)O[C@H]1O	Chondroitin sulfate	['Chondroitin sulfate', '9007-28-7', 'Chondroitine sulfate', 'Sodium chondroitin sulfate', '39455-18-0', 'Chondroitin 4-sulfate', 'chondroitin sulfate C', '25322-46-7', '(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', 'Chondroitin, hydrogen sulfate', 'Condrosulf', '(2S,3S,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-sulfooxy-4-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid', 'Chondroitinsulfate C', 'Chondroitin 4-sulfate sodium salt', 'Chondroitin 4 and 6 sulfate', 'Chondron', 'Structum', 'Gepan', 'Uropol S', 'Chondroitin, 6-(hydrogen sulfate)', 'EINECS 246-844-5', 'UNII-7LWQ6472SP', '7LWQ6472SP', 'SCHEMBL4577901', 'KXKPYJOVDUMHGS-OSRGNVMNSA-N', 'DTXSID601017238', 'Chondroitin sulfate A sodium salt - Average MW 10,000 - 30,000', 'Chondroitin sulfate A sodium salt - Average MW 20,000 - 30,000', 'AKOS015896487', 'ND 3482', 'YC15288', 'YC31416', 'NCGC00390235-01', 'YC165869', 'YC178504', 'Chondroitin, hydrogen sulfate, sodium salt', 'NS00014054', 'D85172', 'A843439', 'Chondroitin sulfate A sodium salt - 90%, from Bovine Cartilage', 'Chondroitin sulfate A sodium salt - Average MW 10,000 - 50,000', '(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-bis(oxidanyl)-6-sulfooxy-oxan-4-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid', '(2S,3S,4S,5R,6R)-6-{[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid', 'Chondroitin (sulfate)', 'Chondroitin sulfate', 'Chondroitin (sulfate)', '9007-28-7']	463.06319	-5.376499999999993	missing	mcedrug	pluskal_fda_drugs_5006_A4_id
QQHMKNYGKVVGCZ-UHFFFAOYSA-N	QQHMKNYGKVVGCZ	N=C1CCCN1Cc1c(Cl)c(O)nc(O)n1	N=C1CCCN1Cc1c(Cl)c(O)nc(O)n1	Tipiracil	['Tipiracil', '183204-74-2', 'TPI (freebase)', 'MA-1', '5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione', 'NGO10K751P', '5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL', '5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione', '5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2,4(1H,3H)-DIONE', 'TPI', '5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4-(1H,3H)-dione', '5-chloro-6-(2-iminopyrrolidin-1-yl)methyl-2,4(1h,3h)-pyrimidinedione', '5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Tipiracil [INN]', 'Tipiracil [USAN:INN]', '5-CIMU', 'UNII-NGO10K751P', '5-Chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4-(1H,3H)-dione', 'TIPIRACIL [MI]', 'TIPIRACIL [USAN]', 'TIPIRACIL [WHO-DD]', 'CHEMBL235668', 'GTPL8696', 'SCHEMBL1682960', 'BDBM20079', 'CHEBI:90879', 'HY-A0063A', 'DTXSID601025833', 'HMS3745A05', 'BCP24231', 'BDBM50531739', 'AKOS027324917', 'CS-5895', 'DB02631', 'DB09343', 'NCGC00389632-02', 'NCGC00389632-07', 'MS-23436', 'NS00073209', 'F85441', 'A927069', 'EN300-23231135', 'Q21098889', 'Q27458871', '5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione,', '5-Chloro-6-{[(2E)-2-imino-1-pyrrolidinyl]methyl}-2,4(1H,3H)-pyrimidinedione', '5-chloro-6-{[(2Z)-2-iminopyrrolidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione', 'Tipiracil', 'Tipiracil', '183204-74-2']	242.057053	0.1347399999999999	both	mcedrug	pluskal_fda_drugs_5006_A4_id
XNSAINXGIQZQOO-UHFFFAOYSA-N	XNSAINXGIQZQOO	NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1	NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1	Protirelina	['Protirelina', 'TRANSFERRIN', 'Thyrotropin alfa', 'TRH', '194100-83-9', 'L-Pyroglutamyl-L-histidyl-L-prolinamide', 'Phe2TRH', 'pyro-Glu-His-Pro-NH2', '5-oxoprolylhistidylprolinamide', 'SCHEMBL8364920', 'BDBM86214', 'DTXSID30860316', 'XNSAINXGIQZQOO-UHFFFAOYSA-N', 'HMS3264O18', 'Pharmakon1600-01506101', 'CAS_32281', 'NSC_32281', 'NSC760113', 'AKOS024284364', 'CCG-213612', 'SMP2_000152', 'NCGC00166322-01', 'NCGC00166322-02', '1-{3-imidazol-5-yl-2-[(5-oxopyrrolidin-2-yl)carbonylamino]propanoyl}pyrrolidin e-2-carboxamide', 'FT-0638410', 'FT-0639185', 'AB01563143_01', 'L001154', 'W-107333', 'Protirelin acetate', '120876-23-5', 'acetic acid;N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide', 'TRH Acetate', 'TSH-RF Acetate', 'TSH-RF AcetateTRF Acetate', 'AKOS040763872', 'TS-10272', 'Protirelin (acetate)', 'Protirelina', 'Protirelin (acetate)', '120876-23-5']	362.170253	-1.862809999999996	both	mcedrug	pluskal_fda_drugs_5006_A4_id
PVBQYTCFVWZSJK-UHFFFAOYSA-N	PVBQYTCFVWZSJK	C[N+](C)(C)NCCC(=O)[O-]	C[N+](C)(C)NCCC(=O)[O-]	Mildronate	['Mildronate', 'Meldonium', '76144-81-5', 'Quaterin', 'Kvaterin', 'Meldonium [INN]', '3-(2,2,2-trimethylhydrazine)propionate', '3-(2,2,2-trimethyldiazan-2-ium-1-yl)propanoate', 'Quaterine', '3-(2,2,2-Trimethyldiazaniumyl)propanoate', '802032-35-5', 'MET88', 'Mildronate,Meldonium', '3-[(trimethylazaniumyl)amino]propanoate', '73H7UDN6EC', 'Meldonium (INN)', '3-(2,2,2-trimethylhydrazin-2-ium-1-yl)propanoate', 'Mildonate', 'UNII-73H7UDN6EC', 'BRN 3938272', 'CCRIS 8536', '2-(2-Carboxyethyl)-1,1,1-trimethylhydrazinium hydroxide inner salt', '3-[(trimethylammonio)amino]propanoate', 'MELDONIUM [MART.]', 'MELDONIUM [WHO-DD]', 'Meldonium;MET-88;Quaterin', 'AMY530', 'SCHEMBL1282002', 'CHEMBL2104708', 'DTXSID10997497', 'CHEBI:131843', 'BCP04503', 'HY-B1836', 'BDBM50007906', 'AKOS002793781', 'Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, hydroxide, inner salt', 'AC-2090', 'CCG-358183', 'DB13723', 'NCGC00164538-01', 'AS-70972', 'CS-0013905', 'FT-0645227', 'FT-0688222', 'NS00124525', '3-(2,2,2-trimethyldiazan-2-iumyl)propanoate', 'Meldonium dihydrate, >=98% (HPLC), powder', 'D10504', '3-(1,1,1-trimethylhydrazinium-2-yl)propanoate', 'EN300-1265398', 'A838620', 'Q-201406', 'Q4289752', 'F0001-1930', 'Z1198155653', 'Meldonium dihydrate, European Pharmacopoeia (EP) Reference Standard', 'Mildronate', 'Mildronate', '76144-81-5']	146.105528	-1.6627999999999978	positive	mcedrug	pluskal_fda_drugs_5006_A4_id
SYOKIDBDQMKNDQ-XWTIBIIYSA-N	SYOKIDBDQMKNDQ	N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2	N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2	Vildagliptin	['Vildagliptin', 'Galvus', '274901-16-5', 'Xiliarx', 'Jalra', 'NVP-LAF237', 'Equa', 'LAF237', 'LAF-237', 'LAF 237', 'NVP-LAF 237', 'Vitagliptin', 'Vildagliptin (LAF-237)', 'NVP-LAF-237', 'Vidagliptin (see Vildagliptin)', 'UNII-I6B4B2U96P', '(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile', 'I6B4B2U96P', 'CHEMBL142703', '(2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile', '(2S)-(((3-hydroxyadamantan-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile', '2-Pyrrolidinecarbonitrile, 1-(((3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)amino)acetyl)-, (2S)-', 'VILDAGLIPTIN (MART.)', 'VILDAGLIPTIN [MART.]', '2-Pyrrolidinecarbonitrile, 1-[2-[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-, (2S)-', '(-)-(2S)-1-(((3-HYDROXYTRICYCLO(3.3.1.1(SUP(3,7))DEC-1-YL)AMINO)ACETYL)PYRROLIDINE-2-CARBONITRILE', '(2S)-1-(((3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)AMINO)ACETYL)PYRROLIDINE-2-CARBONITRILE', '2-PYRROLIDINECARBONITRILE, 1-(((3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)AMINO)ACETYL)-, (2S)-', 'Galvus (TN)', 'Vildagliptin [USAN]', 'DTXSID80881091', 'vildagliptine', 'vildagliptinum', 'Vildagliptina', 'Zomelis', 'Vildagliptin (JAN/USAN/INN)', '(2S)-{((3-Hydroxyadamantan-1-yl)amino)acetyl}pyrrolidine-2-carbonitrile', '(2S)-1-(((3-Hydroxytricyclo(3.3.1.13,7)dec-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile', '(2S)-1-{[(3-Hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile', 'Vildagliptin [USAN:INN:BAN:JAN]', 'Vildagliptin- Bio-X', 'Equa (TN)', 'VILDAGLIPTIN [MI]', 'VILDAGLIPTIN [INN]', 'VILDAGLIPTIN [JAN]', 'SCHEMBL16579', 'VILDAGLIPTIN [WHO-DD]', 'GTPL6310', 'VILDAGLIPTIN [EMA EPAR]', 'BDBM11695', 'A10BD08', 'A10BH02', '(S)-1-(2-(((1r,3R,5R,7S)-3-hydroxyadamantan-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile', 'CHEBI:135285', 'SYOKIDBDQMKNDQ-XWTIBIIYSA-N', 'DTXCID201022401', 's3033', 'AKOS015898120', 'AC-1273', 'CCG-267505', 'CS-1465', 'DB04876', 'NCGC00386200-01', 'NCGC00386200-02', '1ST11066', 'BV164521', 'HY-14291', 'AM20090695', 'NS00010516', 'SW220049-1', 'D07080', 'AB01566863_01', 'EN300-18527744', 'Q421042', '(2S)-1-[N-(3-Hydroxyadamantan-1-yl)glycyl]pyrrolidine-2-carbonitrile', '(2S)-1-{[(3-hydroxyadamant-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile', '(2S)-1-{2-[(3-Hydroxyadamant-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile', '1-[2-[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-2S-pyrrolidinecarbonitrile', '2S)-1-[[(3-Hydroxytricyclo[3.3.1.13,7]decane-1-yl)amino]acetyl]-2-pyrrolidinecarbonitrile', 'Vildagliptin', 'Vildagliptin', '274901-16-5']	303.194677	1.1742799999999989	positive	mcedrug	pluskal_fda_drugs_5006_A4_id
SQKUFYLUXROIFM-UHFFFAOYSA-N	SQKUFYLUXROIFM	Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O	Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O	FODIPIR	"['FODIPIR', '118248-91-2', 'DPDP', 'P28BIW0UTB', '2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]acetic acid', ""Glycine, N,N'-1,2-ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)-"", 'Fodipir [USAN]', 'Fodipir [USAN:INN]', 'UNII-P28BIW0UTB', 'Fodipir (USAN/INN)', 'FODIPIR [INN]', 'SCHEMBL1004581', 'CHEMBL1208640', 'DTXSID1043960', 'BCP30370', 'NSC766818', 'AKOS040744240', 'NSC-766818', ""N,N'-1,2-Ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)glycin)"", 'HY-108869', 'CS-0031193', 'NS00002640', 'D04241', 'G12775', 'Q27286033', ""N,N'-1,2-ETHANEDIYLBIS(N-((3-HYDROXY-2-METHYL-5-((PHOSPHONOOXY)METHYL)-4-PYRIDINYL)METHYL)GLYCINE)"", ""N,N'-1,2-Ethanediylbis(N-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)glycine); N,N'-Ethylenebis(N-((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl)methyl)glycine) 5,5'-bis(dihydrogen phosphate)"", ""N,N'-Ethylenebis(N-((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl)methyl)glycine) 5,5'-bis(dihydrogenphosphate)"", 'Mangafodipir (trisodium)', 'Mangafodipir trisodium', '140678-14-4', 'HY-B0993', 'CS-4487', 'FODIPIR', 'Mangafodipir (trisodium)', '140678-14-4']"	638.139025	-1.0564399999999976	negative	mcedrug	pluskal_fda_drugs_5006_A4_id
MZNJSAJWGUPRKQ-UHFFFAOYSA-N	MZNJSAJWGUPRKQ	CN1C(=O)N(C)C2N=CNC2=C1O	CN1C(=O)N(C)C2N=CNC2=C1O	OXTRIPHYLLINE	['OXTRIPHYLLINE', 'Choline theophyllinate', '4499-40-5', 'Cholinophyllin', 'Choledyl', 'Choline theophylline', 'Theocolin', 'Choline salt with theophylline (1:1)', 'Oxtriphylline [USP]', '146-71-4', 'NSC-760431', 'Choline theophyllinate [INN]', '1,3-dimethyl-2-oxopurin-6-olate;2-hydroxyethyl(trimethyl)azanium', '3K045XR58X', 'Oxtriphylline (USP)', 'Choline theophylline (JAN)', 'Choline theophyllinate (INN)', 'Cholinophylline', 'Oxtrimethylline', 'Soliphylline', 'Teofilcolina', 'Theoxylline', 'Cholegyl', 'CHOLINE THEOPHYLLINE [JAN]', 'Filoral', 'Sabidal', 'Teokolin', '2-Hydroxy-N,N,N-trimethylethanaminium 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide', 'Colina teofillinato', 'Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione', 'Cholini theophyllinas', 'Choledyl SA 400', 'Teofilinato de colina', 'Theophylline cholinate', 'Oxtriphylline pediatric', 'Choline theophylline salt', 'Theophyllinate de choline', 'Colina teofillinato [DCIT]', 'Theophylline salt of choline', 'UNII-3K045XR58X', 'cholintheophyllinat', 'Cholini theophyllinas [INN-Latin]', 'Theocolin (TN)', 'EINECS 224-798-7', 'Teofilinato de colina [INN-Spanish]', 'Zy 15061', 'Choline thieophyllinate', 'Theophyllinate de choline [INN-French]', 'Theophyline and choline', 'SCHEMBL4629', 'OXTRIPHYLLINE [VANDF]', 'SCHEMBL152854', 'OXTRIPHYLLINE [USP-RS]', 'CHEMBL1200434', 'DTXSID20894867', '(2-Hydroxyethyl)trimethylammonium compound with theophylline', 'HMS2094A07', 'Pharmakon1600-01505759', 'CHOLINE THEOPHYLLINATE [MI]', 'OXTRIPHYLLINE [ORANGE BOOK]', 'HY-B1718', 'NSC760431', 'OXTRIPHYLLINE [USP MONOGRAPH]', 'AKOS025392171', 'CHOLINE THEOPHYLLINATE [MART.]', 'CCG-213695', 'CHOLINE THEOPHYLLINATE [WHO-DD]', 'DB01303', 'KS-1426', 'NSC 760431', 'Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethylpurine-2,6-dione', '1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium', 'Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1)', 'CS-0013721', 'NS00046597', 'D02017', 'Q5104342', 'ETHANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-, SALT WITH 3,9-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE (1:1)', 'OXTRIPHYLLINE', 'Choline theophyllinate', '4499-40-5']	182.080376	-0.3317000000000001	missing	mcedrug	pluskal_fda_drugs_5006_A4_id
XUFXOAAUWZOOIT-UGEKTDRHSA-N	XUFXOAAUWZOOIT	CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	acarbose	"['acarbose', '56180-94-0', 'Glucobay', 'Bay g 5421', 'CHEBI:2376', 'MFCD00869592', 'Acarbose hydrate', 'SMR000466376', 'SR-01000759407', 'Glucobay;', 'Prandase;', 'Precose;', 'Acarbose,(S)', 'Acarbose; O-4,6-Dideoxy-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-enyl]amino]-?-d-glucopyranosyl-(1?4)-O-?-d-glucopyranosyl-(1?4)-d-glucopyranose', 'Precose (TN)', 'Acarbose for identification', 'Acarbose (JAN/USAN/INN)', 'MLS000759506', 'MLS001424056', 'MLS006011898', 'SPECTRUM1505172', 'CHEMBL404271', 'SCHEMBL5316305', 'Acarbose for peak identification', 'CHEMBL3734896', 'BDBM23406', 'HMS2051F03', 'HMS2093I22', 'HMS2236P06', 'Pharmakon1600-01505172', 'C25H43NO18;', 'BDBM50180587', 'NSC758915', 'AKOS005622515', 'CCG-100913', 'CCG-213345', 'MD-0230', 'NC00163', 'NCGC00160515-01', '(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol', 'SBI-0206777.P001', 'C06802', 'D00216', 'AB00639959-06', 'AB00639959_08', 'Abamectin, Antibiotic for Culture Media Use Only', 'Q-200574', 'SR-01000759407-4', 'SR-01000759407-5', 'SR-01000759407-6', 'BRD-A16444946-001-07-1', '(3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol', '4"",6""-Dideoxy-4""-([1S]-[1,4,6/5]-4,5,6-trihydroxy-3-hydroxymethyl-2-yclohexenylamino)-maltotriose', '4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose; Precose (TN);', 'acarbose', 'Acarbose', '56180-94-0']"	645.248014	-8.564500000000011	both	mcedrug	pluskal_fda_drugs_5006_A5_id
DSFGXPJYDCSWTA-UHFFFAOYSA-N	DSFGXPJYDCSWTA	CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	Xanthinol	['Xanthinol', '2530-97-4', 'xantinol', '7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione', '7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione', 'TN1B5910V2', '7-(2-Hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)theophylline', 'Xavin', 'Jupal', 'Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-', '7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione', 'UNII-TN1B5910V2', 'SCHEMBL121656', 'CHEMBL1624126', 'DTXSID1048255', 'CHEBI:94314', 'DSFGXPJYDCSWTA-UHFFFAOYSA-N', 'AKOS026751462', 'DB09092', 'NS00008286', 'EN300-18568176', 'Q8042975', '7-(2-Hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #', '7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'Xanthinol nicotinate', 'XANTHINOL NIACINATE', '437-74-1', 'Complamin', 'Xantinol nicotinate', 'Angioamin', 'Teonicol', 'Complamex', 'Landrina', 'Sadamine', 'Stenalgil', 'Xanidil', 'Vedrin', 'Complamin retard', 'Xanthinol niacinate [USAN]', 'SK 331 A', 'Xantinol nicotinate [INN]', 'NSC-113217', 'Xanthinol niacinate (USAN)', 'MLS000028609', 'DTXSID0023743', 'SK 331A', '8G60H12X2D', 'NSC113217', '7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione nicotinate', 'NCGC00021151-02', 'Angiomin', 'Sadamin', 'SMR000058741', 'Xanthinolium nicotinicum', 'Xantinoli nicotinas', 'Xantinolo nicotinato [DCIT]', '7-{2-Hydroxy-3-((2-hydroxyethyl)methylamino)propyl}theophylline, compound with nicotinic acid (1:1)', 'Xantinolo nicotinato', 'Nicotinate de xantinol', 'Nicotinato de xantinol', 'Xantinoli nicotinas [INN-Latin]', 'EINECS 207-115-7', 'Nicotinate de xantinol [INN-French]', 'Nicotinato de xantinol [INN-Spanish]', 'NSC 113217', 'UNII-8G60H12X2D', 'AngioaminComplamin', 'Complamin (TN)', '7-[2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline, compound with nicotinic acid (1:1)', '7-{2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl}theophylline, compound with nicotinic acid (1:1)', 'Opera_ID_260', '7-(3-(N-(2-Hydroxyethyl)amino)-2-hydroxypropyl)thiophylline nicotinate', 'Xantinol Nicotinate ,(S)', '7- 2-Hydroxy-3-((2-hydroxyethyl)methylamino)propyl theophylline, compound with nicotinic acid (1:1)', 'MLS001148608', 'MLS001424204', 'MLS006010909', 'SCHEMBL121655', 'DTXCID103743', 'CHEMBL1560089', 'XANTHINOL NIACINATE [MI]', 'HMS2052E09', 'HMS2230J12', 'HMS3371O12', 'HMS3394E09', 'HY-B1815', 'XANTINOL NICOTINATE [MART.]', 'Tox21_110866', 'MFCD00058342', 's4868', 'XANTINOL NICOTINATE [WHO-DD]', 'AKOS005267237', 'CCG-101097', 'CCG-269063', 'NC00347', 'NCGC00164435-01', '7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione; nicotinic acid', '7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid', 'AS-11613', 'CAS-437-74-1', 'CS-0013860', 'FT-0603393', 'NS00080645', 'D06334', 'E75972', 'A913692', 'SR-01000000242', 'Q5814478', 'SR-01000000242-4', '(+/-)-7-(2-HYDROXY-3-((2-HYDROXYETHYL)METHYLAMINO)PROPYL)THEOPHYLLINE, COMPOUND WITH NICOTINIC ACID (1:1)', '{7-[2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline,} compound with nicotinic acid (1:1)', '3-Pyridinecarboxylic acid & {3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,} 3-dimethyl-1H-purine-2,6-dione (1:1)', '3-Pyridinecarboxylic acid,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-1H-purine-2,6-dione (1:1)', '7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylic acid', 'Nicotinic acid compound with 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1)', 'pyridine-3-carboxylic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1)', 'Xanthinol', 'Xanthinol Nicotinate', '437-74-1']	311.159354	-0.90994	both	mcedrug	pluskal_fda_drugs_5006_A5_id
KDXKERNSBIXSRK-YFKPBYRVSA-N	KDXKERNSBIXSRK	NCCCCC(N)C(=O)O	NCCCC[C@H](N)C(=O)O	L-lysine	['L-lysine', 'lysine', '56-87-1', 'lysine acid', 'h-Lys-oh', '(S)-Lysine', 'Aminutrin', '(2S)-2,6-diaminohexanoic acid', 'alpha-Lysine', 'L-(+)-Lysine', '(S)-2,6-Diaminohexanoic acid', 'Hydrolysin', 'Lysinum', '(S)-2,6-Diaminocaproic acid', '25104-18-1', 'Lysinum [Latin]', 'L-lys', 'Lisina [Spanish]', 'L-Norleucine, 6-amino-', 'lysin', 'Lysine, L-', '(S)-alpha,epsilon-Diaminocaproic acid', 'Lisina', 'LYS (IUPAC abbreviation)', 'Lysine [USAN:INN]', 'lys', 'CHEBI:18019', 'L-2,6-Diaminocaproic acid', 'lysina', '(+)-S-Lysine', 'Hexanoic acid, 2,6-diamino-, (S)-', 'BRN 1722531', 'HSDB 2108', 'a-Lysine', '2,6-Diaminohexanoic acid, (S)-', 'AI3-26523', 'L-Lysin', 'EINECS 200-294-2', 'UNII-K3Z4F929H6', 'DTXSID6023232', '6-ammonio-L-norleucine', 'K3Z4F929H6', '12798-06-0', 'DTXCID403232', 'L-Lysine base', 'Lysinum (Latin)', '4-04-00-02717 (Beilstein Handbook Reference)', 'MFCD00064433', 'LYSINE (II)', 'LYSINE [II]', 'LYSINE (MART.)', 'LYSINE [MART.]', 'L-LYSINE, MONOACETATE', '3H-Lysine', '2,6-diaminohexanoate', 'L-Lysine, labeled with tritium', '.alpha.-Lysine', '1ozv', '1yxd', '3h-l-lysine', '6-amino-Aminutrin', 'NCGC00164527-01', 'L-?Lysine', 'H-Lys', '(-)-lysine', '6-amino-L-Norleucine', 'Lysine (USAN/INN)', 'L-2,6-Diainohexanoate', 'L-2,6-Diaminocaproate', 'LYSINE [VANDF]', 'LYSINE [HSDB]', 'LYSINE [INCI]', 'LYSINE [USAN]', 'LYSINE [INN]', 'L-LYSINE [FHFI]', 'LYSINE [WHO-DD]', '(S)-a,e-Diaminocaproate', 'LYSINE [MI]', 'L-Lysine, >=97%', 'bmse000043', 'bmse000914', 'Epitope ID:136017', '(S)-2,6-Diaminohexanoate', 'L-2,6-Diainohexanoic acid', 'CHEMBL8085', 'GTPL724', '(S)-2,6-diamino-Hexanoate', '(S)-a,e-Diaminocaproic acid', 'L-Lysine, analytical standard', 'L-Lysine, >=98%, FG', '(S)-2,6-diamino-Hexanoic acid', 'B05XB03', 'L-Lysine, >=98% (TLC)', 'BDBM217367', '(2S)-2,6-Diamino-hexanoic acid', 'HY-N0469', 'L-H2N(CH2)4CH(NH2)COOH', 'Tox21_112158', 'Ethyl3,5-dichloro-4-propoxybenzoate', 's5630', '.alpha.,.epsilon.-Diaminocaproic acid', 'AKOS006239081', 'AKOS015855172', 'CCG-266180', 'CS-W019758', 'DB00123', 'CAS-56-87-1', 'NCGC00166296-02', '20166-34-1', 'AC-14492', 'AS-11733', 'TYROSINE IMPURITY B [EP IMPURITY]', '(S)-.alpha.,.epsilon.-Diaminocaproic acid', 'L-Lysine, crystallized, >=98.0% (NT)', 'AM20100376', 'L0129', 'L-Lysine, Vetec(TM) reagent grade, >=98%', 'A20652', 'C00047', 'D02304', 'G72513', 'A904498', 'A919375', 'J-521651', '(S)-2,6-Diaminocaproic acid;(S)-(+)-Lysine;Lysine', 'Q20816880', 'F0001-1472', '0013CD6B-1671-4369-B1BE-F531611E50C7', 'L-Lysine hydrochloride', '657-27-2', 'L-Lysine monohydrochloride', 'lysine hydrochloride', 'L-Lysine, monohydrochloride', 'Lyamine', '10098-89-2', 'H-Lys-OH.HCl', 'L-lysine HCl', 'L-(+)-Lysine Monohydrochloride', 'Darvyl', 'Lysion', '(S)-2,6-Diaminohexanoic acid hydrochloride', 'Lysine HCl', 'L-Gen', 'Lysine hcl, l-', 'L-Lysine monohydrocholoride', 'Lysine monohydrochloride', 'UNII-JNJ23Q2COM', 'JNJ23Q2COM', 'NSC 9253', 'EINECS 211-519-9', 'Enisyl', 'Lysine, l-, monohydrochloride', 'CHEBI:53633', 'AI3-52405', '(2S)-2,6-diaminohexanoic acid hydrochloride', 'NSC-9253', 'Lysine, monohydrochloride', '(S)-2,6-Diaminohexanoic acid monohydrochloride', 'EC 211-519-9', 'MFCD00064564', 'Lysine hydrochloride [USAN:USP:JAN]', '28826-16-6', 'L-Lysine, hydrochloride', 'C6H15ClN2O2', 'LYSINE HYDROCHLORIDE (MART.)', 'LYSINE HYDROCHLORIDE [MART.]', 'MFCD00081870', 'Lysine hydrochloride (USAN:USP:JAN)', 'L-LYSINE HYDROCHLORIDE (USP-RS)', 'L-LYSINE HYDROCHLORIDE [USP-RS]', 'Lysine hydrochloride (VAN)', 'LYSINE HYDROCHLORIDE (EP MONOGRAPH)', 'LYSINE HYDROCHLORIDE [EP MONOGRAPH]', 'L-Lysine hydrochloride (VAN)', 'LYSINE HYDROCHLORIDE (USP MONOGRAPH)', 'LYSINE HYDROCHLORIDE [USP MONOGRAPH]', 'Lysine, monohydrochloride, L-', '(2S)-2,6-Diaminohexanoic acid;hydrochloride', 'L-Lysine, hydrochloride (1:?)', 'l(+)-lysine monohydrochloride', 'L-Lysine, hydrochloride (1:1)', 'EINECS 233-234-9', 'VIRALYS', 'L-lysine.hydrochloride', 'H-Lys-OH&sdot;HCl', 'L-Lysine-Hydrochloride', 'ENISYL-F', 'nBu-PLys(100)*HCl', 'LYSINE HCL [INCI]', 'L-LysineHydrochloride>99%', 'Lysine hydrochloride (USP)', 'L-Lysine Hydrochloride,(S)', 'SCHEMBL41761', 'l(+)-lysine monohy-drochloride', 'CHEMBL2105886', 'DTXSID9029198', 'L-Lysine hydrochloride (JP17)', 'DTXSID10904868', 'LYSINE HYDROCHLORIDE [JAN]', 'Pharmakon1600-01301003', 'LYSINE HYDROCHLORIDE [USAN]', 'HY-N0470', 'LYSINE HYDROCHLORIDE [VANDF]', 'L-LYSINE HYDROCHLORIDE [JAN]', 'LYSINE MONOHYDROCHLORIDE [MI]', 'NSC760110', 's3953', 'LYSINE HYDROCHLORIDE [WHO-DD]', 'AKOS015847945', 'AKOS015892881', 'AM81901', 'CCG-214725', 'CS-7885', 'NSC-760110', 'L-LYSINE MONOHYDROCHLORIDE [FCC]', 'AC-23978', 'BS-17408', 'L-Lysine monohydrochloride, p.a., 98.5%', 'L0071', 'NS00082898', 'EN300-54534', 'L-Lysine hydrochloride, >=98%, natural, FG', 'Lysine Hydrochloride (L-Lysine Hydrochloride)', 'D02279', 'D70613', 'M03093', 'A800311', 'J-521652', 'L-alpha,epsilondiaminocaproic acid monohydrochloride', 'Q-100750', 'L-Lysine monohydrochloride, BioUltra, >=99.5% (AT)', 'Q27124123', 'Z812534818', 'L-Lysine monohydrochloride, reagent grade, >=98% (HPLC)', 'L-Lysine monohydrochloride, SAJ special grade, >=99.0%', 'L-Lysine monohydrochloride, Vetec(TM) reagent grade, >=98%', 'H-Lys-OH.HCl L-Lysine monohydrochloride (from non-animal source)', 'L-Lysine monohydrochloride, Cell Culture Reagent (H-L-Lys-OH.HCl)', 'Lysine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'L-Lysine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'L-Lysine monohydrochloride, certified reference material, TraceCERT(R)', 'L-Lysine monohydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Lysine monohydrochloride, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-lysine', 'L-Lysine hydrochloride', '657-27-2']	146.105528	-0.4726999999999995	positive	mcedrug	pluskal_fda_drugs_5006_A5_id
NLVFBUXFDBBNBW-PBSUHMDJSA-N	NLVFBUXFDBBNBW	NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O	tobramycin	"['tobramycin', '32986-56-4', 'Nebramycin factor 6', 'Nebramycin VI', 'Nebramycin 6', 'Tobi', 'Tobramicin', ""3'-Deoxykanamycin B"", 'Aktob', 'Deoxykanamycin B', 'Tobrex', 'Tobi Podhaler', 'Nebcin', 'vantobra', 'Tobralex', 'Tobramycin Base', '1-Epitobramycin', 'Tobramycetin', 'Tobramycinum', 'Gotabiotic', 'Tobradistin', 'Tobramicina', 'Tobramycine', 'Tobrased', 'Bethkis', 'Tobacin', 'Kitabis Pak', 'Tobramitsetin', 'Tenebrimycin', 'Tenemycin', 'Tobramaxin', 'TOBRAMYCIN SULFATE', 'NEBRAMYCIN', 'NSC 180514', 'Distobram', 'Nebramycin factir 6', 'Kitabis', 'HSDB 3259', 'UNII-VZ8RRZ51VK', 'VZ8RRZ51VK', 'Tobramycine [INN-French]', 'Tobramycinum [INN-Latin]', 'Tobramicina [INN-Spanish]', 'EINECS 251-322-5', 'Lilly 47663', 'Tobracin (TN)', 'Tobrex (TN)', 'BRN 1357507', 'Tobramycin Deuterated', 'DTXSID8023680', 'CHEBI:28864', 'NSC-180514', 'DTXCID903680', '(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol', 'Obramycin', 'ZYLET COMPONENT TOBRAMYCIN', 'TOBRADEX COMPONENT TOBRAMYCIN', 'TOBRAMYCIN COMPONENT OF ZYLET', 'TOBRASONE COMPONENT TOBRAMYCIN', 'TOBRADEX ST COMPONENT TOBRAMYCIN', 'Tobramycin [USAN:USP:INN:BAN:JAN]', 'TOBRAMYCIN COMPONENT OF TOBRADEX', 'TOBRAMYCIN COMPONENT OF TOBRASONE', 'Nebicin', 'TOBRAMYCIN COMPONENT OF TOBRADEX ST', 'Tobramycine (INN-French)', 'Tobramycinum (INN-Latin)', 'Tobramicina (INN-Spanish)', 'TOBRAMYCIN (MART.)', 'TOBRAMYCIN [MART.]', 'TOBRAMYCIN (USP-RS)', 'TOBRAMYCIN [USP-RS]', '(2S,3R,4S,5S,6R)-4-amino-2-(((1S,2S,3R,4S,6R)-4,6-diamino-3-(((2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,5-diol', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl-(1-6))-2-deoxy-L-streptamine', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine', 'C18H37N5O9', 'TOBRAMYCIN (EP MONOGRAPH)', 'TOBRAMYCIN [EP MONOGRAPH]', 'TOBRAMYCIN (USP MONOGRAPH)', 'TOBRAMYCIN [USP MONOGRAPH]', 'Tobramycin (USAN:USP:INN:BAN:JAN)', '(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside', '(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine', 'TOB', 'TOY', 'SR-05000001726', 'SPRC-AB01', 'torbamycin', 'Nebramycin Factor 6;Deoxykanamycin B', 'Tobramycin,(S)', 'Nebcin (Sulfate)', 'NCGC00016814-01', '(2S,3R,4S,5S,6R)-4-amino-2-((1S,2S,3R,4S,6R)-4,6-diamino-3-((2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yloxy)-2-hydroxycyclohexyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,5-diol', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(2,6-DIAMINO-2,3,6-TRIDEOXY-.ALPHA.-D-RIBO-HEXOPYRANOSYL-(1->4))-2-DEOXY-', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[2,6-diamino-2,3,6-trideoxy-.alpha.-D-ribo-hexopyranosyl-(1->4)]-2-deoxy-', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-[2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4)]-2-deoxy-D-streptamine', 'Bethkis (TN)', 'CAS-32986-56-4', 'MFCD00077885', 'Tobramycin Inhalation', 'Tobramycinum (Latin)', 'AT02 - Tobramycin', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl-(1-4))-2-deoxy-', 'Tobi (TN)', 'Spectrum_001072', 'TOBRAMYCIN [MI]', 'TOBRAMYCIN [INN]', 'TOBRAMYCIN [JAN]', 'Prestwick3_000544', 'Spectrum2_000078', 'Spectrum3_000588', 'Spectrum4_000752', 'Spectrum5_001038', 'TOBRAMYCIN [HSDB]', 'TOBRAMYCIN [USAN]', 'TOBRAMYCIN [VANDF]', 'Tobramycin (JP17/USP)', 'SCHEMBL2838', 'CHEMBL1747', 'TOBRAMYCIN [WHO-DD]', 'BSPBio_000587', 'BSPBio_002036', 'KBioGR_001104', 'KBioSS_001552', '4-(2,6-Diamino-2,3,6-trideoxy-alpha-D-glycopyranosyl)-6-(3-amino-3-deoxy-alpha-D-glycopyranosyl)-2-deoxystreptamine', 'MLS000069544', 'Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-tyrideoxy-alpha-D-ribohexopyranosyl-(1-6))-2-deoxy-, D-', 'BIDD:GT0503', 'SPECTRUM1500579', 'Tobramycin Inhalation Solution', 'Tobramycin Ophthalmic Solution', 'SPBio_000295', 'BPBio1_000647', 'TOBRAMYCIN [ORANGE BOOK]', 'GTPL10930', 'KBio2_001552', 'KBio2_004120', 'KBio2_006688', 'KBio3_001536', 'TobramycinInhalation Solution Pak', 'J01GB01', 'S01AA12', 'HMS2090B16', 'HMS2092M17', 'HMS2096N09', 'HMS3713N09', 'Pharmakon1600-01500579', 'HY-B0441', 'Tox21_110626', 'BDBM50366778', 'CCG-39936', 'HB4564', 'NSC757352', 's2514', 'Tobradex (tobramycin + dexamethasone)', 'AKOS016339662', 'DB00684', 'KS-1405', 'NSC-757352', 'NCGC00178852-01', 'NCGC00178852-02', '(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol', 'SMR000058793', 'Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-6))-2-deoxy-, D-', 'SBI-0051915.P003', 'AB00513858', 'NS00003131', 'T2503', 'C00397', 'D00063', 'AB00052438-12', 'AB00052438_13', 'AB00052438_14', 'EN300-7480857', 'SR-01000721898', 'Tobramycin, Antibiotic for Culture Media Use Only', 'Q-201837', 'Q1758380', 'SR-01000721898-2', 'SR-05000001726-1', 'SR-05000001726-2', 'BRD-K05619559-001-12-7', '(1S,2S,3R,4S,6R)-4,6-diamino-3-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[2,6-diamino-2,3,6-trideoxy-.alpha.-D-ribohexopyranosyl-(1->4)]-2-deoxy-', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1?6)-O-[2,6-diamino-2,3,6-trideoxy-.alpha.-D-ribo-hexopyranosyl-(1?4)]-2-deoxy-', 'O-[3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-->6)]-O-[2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-->4)]-2-deoxy-D-streptamine', 'O-[3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)]-O-[2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl-(1->4)]-2-deoxy-D-streptamine', 'O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(2,6-DIAMINO-2,3,6-TRIDEOXY-.ALPHA.-D-RIBO-HEXOPYRANOSYL-(1.ALPHA.6))-2-DEOXY-L-STREPTAMINE', 'O-3-Amino-3-deoxy-?-D-glucopyranosyl-(1-6)-O-[2,6-diamino-2,3,6-trideoxy-?-D-ribohexopyranosyl-(1-4)]-2-deoxy-D-streptamine', 'O-3-Amino-3-deoxy-a-D-glucopyranosyl-(1-6)-O-[2,6-diamino-2,3,6-trideoxy-a -D-ribo-hexopyranosyl-(1-4)]-2-deoxy-D-streptamine', 'O-3-AMINO-3-DEOXY-alpha-D-GLUCOPYRANOSYL-(1->4)-O-(2,6-DIAMINO-2,3,6-TRIDEOXY-alpha-D-RIBO-HEXOPYRANOSYL-(1alpha6))-2-DEOXY-L-STREPTAMINE', 'tobramycin', 'Tobramycin', '32986-56-4']"	467.259128	-6.295800000000006	missing	mcedrug	pluskal_fda_drugs_5006_A5_id
BOEGTKLJZSQCCD-UEKVPHQBSA-N	BOEGTKLJZSQCCD	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1	cefadroxil	['cefadroxil', '50370-12-2', 'Cefadroxil anhydrous', 'Cephadroxil', 'Cefadroxilo', 'Cefadroxilum', 'D-Cefadroxil', 'Cefadroxil [INN]', 'BL-S 578', 'BL-S578', 'Anhydrous cefadroxil', 'CHEBI:3479', '(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'CDX', 'Q525PA8JJB', '(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXSID8022749', 'Duracef', 'NSC-756664', 'MJF-11567-3', '(6R,7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'DTXCID402749', 'Cefadroxil (as monohydrate)', 'Cefadroxilum [INN-Latin]', 'Cefadroxilo [INN-Spanish]', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3-methyl-8-oxo-, (6R,7R)-', 'Sumacef (TN)', 'CEFADROXIL/CEFADROXIL HEMIHYDRATE', 'S 578', 'S-578', 'UNII-Q525PA8JJB', 'Cefradroxil', 'Cefadrops', 'NCGC00016858-01', '(6R,7R)-7-(((2R)-2-AMINO-2-(4-HYDROXYPHENYL)ACETYL)AMINO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', 'EINECS 256-555-6', 'CAS-50370-12-2', 'Cefadroxil (JP17)', 'Spectrum_000104', 'CEFADROXIL [MI]', 'CEFADROXIL [JAN]', '(6R,7R)-7-[[(2R)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Prestwick0_000434', 'Prestwick1_000434', 'Prestwick2_000434', 'Prestwick3_000434', 'Spectrum2_000087', 'Spectrum4_000266', 'Spectrum5_000663', 'Epitope ID:117131', 'CEFADROXIL [WHO-DD]', 'CHEMBL1644', 'BSPBio_000448', 'KBioGR_000732', 'KBioSS_000544', '(6R,7R)-7-((R)-2-Amino-2-(p-hydroxyphenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', 'MLS002207219', 'DivK1c_000409', 'SCHEMBL151320', 'SPBio_000014', 'SPBio_002387', 'Cefadroxil, analytical standard', 'BPBio1_000494', 'GTPL4831', 'HMS501E11', 'KBio1_000409', 'KBio2_000544', 'KBio2_003112', 'KBio2_005680', 'BOEGTKLJZSQCCD-UEKVPHQBSA-N', 'NINDS_000409', 'HMS1569G10', 'HMS2096G10', 'HMS3713G10', 'Pharmakon1600-01500163', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2R)-2-AMINO-2-(4-HYDROXYPHENYL)ACETYL)AMINO)-3-METHYL-8-OXO-, (6R,7R)-', 'HY-B1190', 'Tox21_110651', 'BDBM50350467', 'MFCD00865091', 'NSC756664', 'AKOS005622555', 'Tox21_110651_1', 'CCG-220434', 'CS-4696', 'DB01140', 'IDI1_000409', 'NCGC00179556-01', 'NCGC00179556-03', 'AS-11655', 'SMR001306770', 'CEFPROZIL IMPURITY B [EP IMPURITY]', 'SBI-0051305.P003', 'AB00513838', 'CEFPROZIL E IMPURITY B [EP IMPURITY]', 'NS00000690', 'C-2462', 'C06878', 'D00257', 'D81830', 'EN300-6733479', 'Q2319020', 'CEFPROZIL MONOHYDRATE IMPURITY B [EP IMPURITY]', 'Z2587996508', 'Cefadroxil monohydrate, Antibiotic for Culture Media Use Only', '(7R)-7-((R)-2-amino-2-(4-hydroxyphenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino(4-hydroxyphenyl)acetyl)amino)-3-methyl-8-oxo-, (6R-(6-alpha,7-beta(R*)))-', '7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylic acid', 'cefadroxil', 'Cefadroxil', '50370-12-2']	363.088892	-0.3666199999999981	both	mcedrug	pluskal_fda_drugs_5006_A5_id
QQHMKNYGKVVGCZ-UHFFFAOYSA-N	QQHMKNYGKVVGCZ	N=C1CCCN1Cc1c(Cl)c(O)nc(O)n1	N=C1CCCN1Cc1c(Cl)c(O)nc(O)n1	Tipiracil hydrochloride	['Tipiracil hydrochloride', '183204-72-0', 'Tipiracil HCl', 'Tipiracil (hydrochloride)', 'Tipiracil hydrochloride [USAN]', 'TAS-1-462', '4H59KLQ0A4', '5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione hydrochloride', '5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione;hydrochloride', 'CHEMBL65375', 'MA-1 hydrochloride', 'TPI', 'UNII-4H59KLQ0A4', 'tipiracil.HCl', '5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione hydrochloride', 'tipiracil monohydrochloride', 'SCHEMBL1682924', 'CHEBI:90877', 'EX-A882', 'KGHYQYACJRXCAT-UHFFFAOYSA-N', 'DTXSID001027748', 'AMY25415', 'BCP06245', 'EX-A1393', 'HY-A0063', 'Tipiracil hydrochloride (JAN/USAN)', 'TIPIRACIL HYDROCHLORIDE [MI]', 'MFCD01571384', 's3731', 'TIPIRACIL HYDROCHLORIDE [JAN]', 'AKOS027427002', 'CCG-267234', 'CS-1637', 'TIPIRACIL HYDROCHLORIDE [WHO-DD]', 'AC-30634', 'AS-56082', 'Tipiracil hydrochloride, >=98% (HPLC)', 'TIPIRACIL HYDROCHLORIDE [ORANGE BOOK]', 'D10467', 'LONSURF COMPONENT TIPIRACIL HYDROCHLORIDE', 'A847265', 'S-95005 COMPONENT TIPIRACIL HYDROCHLORIDE', 'TAS-102 COMPONENT TIPIRACIL HYDROCHLORIDE', 'TIPIRACIL HYDROCHLORIDE COMPONENT OF LONSURF', 'J-690251', 'Q27162848', '5-chloro-6-(1-(2-iminopyrrolidinyl)methyl)uracil hydrochloride', '5-chloro-6-(1-(2-iminopyrrolidinyl)-methyl)uracil hydrochloride', '5-chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1h,3h)-dione hcl', '5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dionehydrochloride', '5-Chloro-6-(2-iminopyrrolidin-1-yl)methyl-2,4(1H,3H)-pyrimidinedione Hydrochloride', '5-Chloro-6-(2-iminopyrrolidin-1-yl)methyl-2,4-(1H,3H)-pyrimidinedione Hydrochloride', '1-[(5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]pyrrolidin-2-iminium chloride', '2,4(1H,3H)-PYRIMIDINEDIONE, 5-CHLORO-6-((2-IMINO-1-PYRROLIDINYL)METHYL)-, HYDROCHLORIDE (1:1)', '5-chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione hydrochloride;Tipiracil HCl', '5-CHLORO-6-(2-IMINO-PYRROLIDIN-1-YL)METHYL-2,4(1H,3H)-PYRIMIDINEDIONE HYDROCHLORIDE', 'Tipiracil hydrochloride', 'Tipiracil (hydrochloride)', '183204-72-0']	242.057053	0.1347399999999999	both	mcedrug	pluskal_fda_drugs_5006_A5_id
VLCYCQAOQCDTCN-UHFFFAOYSA-N	VLCYCQAOQCDTCN	NCCCC(N)(C(=O)O)C(F)F	NCCCC(N)(C(=O)O)C(F)F	EFLORNITHINE	['EFLORNITHINE', '70052-12-9', 'Difluoromethylornithine', 'Ornidyl', 'dfmo', '2-(Difluoromethyl)ornithine', '2,5-diamino-2-(difluoromethyl)pentanoic acid', 'Eflornithinum', 'Eflornitina', 'Vaniqa', '67037-37-0', 'alpha-Difluoromethylornithine', '2-(Difluoromethyl)-DL-ornithine', 'Difluromethylornithine', 'N-Difluoromethylornithine', 'alpha-(Difluoromethyl)-DL-ornithine', 'DFMO (growth regulator)', 'Ornithine, 2-(difluoromethyl)-', 'Eflornithinum [Latin]', 'DL-alpha-(Difluoromethyl)ornithine', 'DL-Ornithine, 2-(difluoromethyl)-', 'Eflornithine free base', 'RMI 71782', 'CCRIS 3295', 'UNII-ZQN1G5V6SR', 'ZQN1G5V6SR', 'BRN 2250529', 'Eflornithine (INN)', 'CHEBI:41948', 'alpha,delta-Diamino-alpha-(difluoromethyl)valeric acid', 'HSDB 7923', 'DL-.alpha.-Difluoromethylornithine', '70052-12-9 (free base)', 'RFI 7178', 'MDL 71782', 'CHEMBL830', 'DFMO HCl', '70050-56-5', 'DTXSID3020467', '2-(difluoromethyl)ornithine (DMFO)', 'NSC337250', 'Eflornithinum (Latin)', 'Eflornitina [Spanish]', 'EFLORNITHINE [INN]', '2,5-diamino-2-(difluoromethyl)pentanoic acid.', '.alpha.-DFMO HCl', 'Eflornithine [INN:BAN]', '(RS)-2,5-diamino-2-(difluoromethyl)pentanoic acid', 'DL-alpha-Difluoromethylornithine', 'DL-Ornithine, monohydrochloride', 'alpha-DFMO', 'NSC-337250', 'L-DFMO;L-RMI71782;L-alpha-difluoromethylornithine', '(-)-2-Difluoromethylornithine', 'SR-01000076229', '(RS)-eflornithine', 'EFLORNITHINE [MI]', 'alpha difluoromethylornithine', 'EFLORNITHINE [VANDF]', 'Lopac0_000429', 'SCHEMBL26327', 'alpha-difluoromethyl ornithine', 'alpha Difluoromethyl Ornithine', 'DTXCID70467', 'EFLORNITHINE [WHO-DD]', 'Ornithine, alpha-Difluoromethyl', 'GTPL5176', '2-(difluoromethyl)-L-ornithine', 'DL alpha Difluoromethylornithine', 'EFLORNITHINE [EMA EPAR]', 'alpha-difluoromethyl-dl-ornithine', 'D11AX16', 'P01CX03', 'BCP10516', 'HY-B0744', 'BDBM50028197', 'HSCI1_000267', 'MFCD00221766', '.ALPHA.-DIFLUOROMETHYLORNITHINE', 'AKOS006281180', 'CCG-204521', 'DB06243', 'SDCCGSBI-0050414.P002', 'NCGC00015316-02', 'NCGC00015316-03', 'NCGC00015316-06', 'NCGC00015316-15', 'NCGC00162152-01', '2-difluoromethyl-2,5-diaminopentanoic acid', 'NS00006082', 'C07997', 'D07883', 'EN300-150187', 'L-DFMO;L-RMI71782;L--difluoromethylornithine', 'A936641', 'Q424751', 'SR-01000076229-10', '96020-91-6', 'Eflornithine hydrochloride hydrate', 'Eflornithine hydrochloride monohydrate', 'Eflornithine HCl', 'MDL 71,782 A', 'Eflornithine HCl hydrate', 'Eflornithine hydrochloride [USAN]', 'UNII-4NH22NDW9H', '4NH22NDW9H', 'RMI-71782', '2-(Difluoromethyl)-DL-ornithine monohydrochloride, monohydrate', 'DTXSID4045765', '2,5-Diamino-2-(difluoromethyl)pentanoic acid hydrochloride hydrate', 'difluoromethylornithine hydrochloride hydrate', 'MDL-71782-A', 'RMI-71782-A', 'CHEBI:4762', 'DL-Ornithine, 2-(difluoromethyl)-, monohydrochloride, monohydrate', '2,5-diamino-2-(difluoromethyl)pentanoic acid hydrate hydrochloride', '2-(Difluoromethyl)ornithine hydrochloride hydrate', 'DTXCID801477074', 'MDL-71782A', '96020-91-6 (HCl hydrate)', 'Eflornithine (hydrochloride hydrate)', 'alpha-Difluoromethylornithine hydrochloride', 'NSC-270295', 'UNII-UO07O10TCJ', 'Eflornithine hydrochloride (USAN)', 'DFMO hydrochloride hydrate', 'CCRIS 5805', '2,5-DIAMINO-2-(DIFLUOROMETHYL)PENTANOIC ACID, MONOHYDROCHLORIDE, MONOHYDRATE', 'L-Eflornithine monohydrochloride', 'EFLORNITHINE HYDROCHLORIDE (MART.)', 'EFLORNITHINE HYDROCHLORIDE [MART.]', 'DTXSID601019072', 'eflornithine ,eflornithine hydrochloride hydrate', 'EFLORNITHINE HYDROCHLORIDE (USP-RS)', 'EFLORNITHINE HYDROCHLORIDE [USP-RS]', 'CAS-96020-91-6', 'EINECS 269-532-0', 'NSC270295', '2-(Difluoromethyl)-DL-ornithine HCl', 'NSC 270295', 'NSC 337250', 'NCGC00093850-01', '2-(Difluoromethyl)-DL-ornithine hydrochloride', 'Florexa', 'Eflornithinehydrochloridehydrate', 'Ornithine, 2-(difluoromethyl)-, monohydrochloride', 'Eflornithine.HCl', 'DL-Ornithine, 2-(difluoromethyl)-, monohydrochloride', 'Vaniqa (TN)', '2,5-DIAMINO-2-(DIFLUOROMETHYL)PENTANOIC ACID, MONOHYDROCHLORIDE', 'CPP-1X', 'SCHEMBL4510', 'MLS006011949', '2-(Difluoromethyl)-DL-ornithine Hydrochloride Hydrate', 'CHEMBL1201037', 'DTXCID2025765', 'HY-B0744B', 'MDL-71782 hydrochloride hydrate', 'RMI-71782 hydrochloride hydrate', 'S4582 Eflornithine  hydrochloride', 'BCP11753', 'Tox21_111224', '2,5-diamino-2-(difluoromethyl)pentanoic acid;hydrate;hydrochloride', 'MFCD00242734', 's4582', 'Eflornithine (hydrochloride, hydrate)', 'AKOS022182099', 'Tox21_111224_1', '(RS)-eflornithine hydrochloride hydrate', 'AC-5497', 'CCG-266847', 'CS-3601', 'H-a-Difluoro-Me-DL-Orn-OH HCl H2O', 'NCGC00015316-05', 'AS-17855', 'EFLORNITHINE HYDROCHLORIDE [VANDF]', 'SMR002530351', 'EFLORNITHINE HYDROCHLORIDE [WHO-DD]', 'a-difluoromethylornithine hydrochloride hydrate', 'D00829', 'EFLORNITHINE HYDROCHLORIDE [ORANGE BOOK]', 'EN300-122358', 'F20612', 'A845532', 'EFLORNITHINE HYDROCHLORIDE MONOHYDRATE [MI]', 'Q27260247', 'Z1550675464', '(4-METHYLSULFANYL-PHENYL)-PHOSPHONICACIDDIETHYLESTER', '2-(Difluoromethyl)-dl-ornithine Hydrochloride, Monohydrate', '2-Difluoromethyl-dl-ornithine, Monohydrochloride, Monohydrate', '2-difluoromethyl-2,5-diaminopentanoic acid monohydrate hydrochloride', '2-difluoromethyl-2,5-diamino-pentanoic acid monohydrate monohydrochloride', 'DL-alpha-Difluoromethylornithine hydrochloride hydrate, solid, >=97% (NMR)', 'EFLORNITHINE', 'Eflornithine (hydrochloride hydrate)', '96020-91-6']	182.086684	-0.2274999999999994	both	mcedrug	pluskal_fda_drugs_5006_A5_id
NJCJBUHJQLFDSW-UHFFFAOYSA-N	NJCJBUHJQLFDSW	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1	Rufloxacin	"['Rufloxacin', '101363-10-4', 'MF 934', '7H-Pyrido[1,2,3-de]-1,4-benzothiazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-', 'NSC-759835', 'CHEBI:8909', 'Rufloxacin (INN)', 'Monos', 'Y521XM2900', 'Rufloxacine', 'Rufloxacino', 'Rufloxacinum', 'RUFLOXACIN [INN]', '9-Fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid;9-Fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid', '9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid', 'SMR000466373', 'C17H18FN3O3S', 'Rufloxacine [French]', 'Rufloxacinum [Latin]', 'Rufloxacino [Spanish]', 'Rufloxacin [INN:BAN]', 'SR-01000612324', 'NCGC00074024-02', 'UNII-Y521XM2900', 'RUFLOXACIN [MI]', 'RUFLOXACIN [WHO-DD]', 'MLS000759502', 'MLS001424127', 'SCHEMBL135502', 'CHEMBL295619', 'DTXSID6048412', 'GTPL12473', 'HMS2051K22', 'HMS2090N07', 'HMS3264M18', 'HMS3393K22', 'HMS3715P09', 'Pharmakon1600-01502335', 'HY-B0902', 'RKL10066', 'NSC759835', 'AKOS004120047', 'CCG-100908', 'CS-4367', 'DB13772', 'NC00158', 'NSC 759835', 'AS-79943', 'FT-0631011', 'NS00011862', 'D02474', 'AB00474020-18', 'AB00474020-20', 'AB00474020_21', 'Q3942356', 'SR-01000612324-5', 'SR-01000612324-6', '7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid', '8-fluoro-9-(4-methylpiperazin-1-yl)-6-oxo-2,3-dihydro-6h-1-thia-3a-aza-phenalene-5-carboxylic acid', '9-Fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzothiazine-6-carboxylic acid', '9-Fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acid', 'RUFLOXACIN HYDROCHLORIDE', '106017-08-7', 'Tebraxin', 'RUFLOXACIN HCl', 'MF-934', 'Qari', 'Rufloxacin(hydrochloride)', 'MF-934 hydrochloride', 'DTXSID0045709', 'MFCD00912283', '9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid hydrochloride', '1643374N6L', 'DTXCID8025709', 'Rufloxacin hydrochloride 100 microg/mL in Acetonitrile:Dimethylsulfoxide', '2,3-Dihydro-9-fluoro-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acid hydrochloride;2,3-Dihydro-9-fluoro-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acid hydrochloride', '7-Fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride', 'CAS-106017-08-7', 'Rufloxacin (hydrochloride)', 'monose', 'UNII-1643374N6L', '7H-Pyrido[1,2,3-de]-1,4-benzothiazine-6-carboxylicacid, 9-fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrochloride(1:1)', 'Qari (TN)', 'RUFLOXACINHYDROCHLORIDE', 'SCHEMBL51616', 'MLS000041115', 'CHEMBL1385206', 'HY-B0902A', 'BCP13481', 'Tox21_110990', 'ISF-09334', 'RUFLOXACIN HYDROCHLORIDE [MI]', 'AKOS015913984', 'Tox21_110990_1', 'RUFLOXACIN HYDROCHLORIDE [MART.]', 'NCGC00074024-03', 'RUFLOXACIN HYDROCHLORIDE [WHO-DD]', '7H-Pyrido(1,2,3-de)(1,4)benzothiazine-6-carboxylic acid, 2,3-dihydro-9-fluoro-10-(4-methyl-1-piperazinyl)-7-oxo-, monohydrochloride', 'AC-18051', 'AS-76826', 'SMR000046069', 'D08496', 'F85190', 'J-001520', 'Q27251777', '7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride', '7-Fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydron;chloride', '9-Fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid (HCl)', '9-Fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid hydrochloride', ""9-FLUORO-10-(N-(4'-METHYL)-PIPERAZINYL)-7-OXO-2,3-DIHYDRO-7H-PYRIDO(1,2,3)(1,4)BENZOTHIAZINE-6-CARBOXYLIC ACID HYDROCHLORIDE"", 'Rufloxacin', 'Rufloxacin hydrochloride', '106017-08-7']"	363.105291	1.62444	both	mcedrug	pluskal_fda_drugs_5006_A6_id
WSPOMRSOLSGNFJ-AUWJEWJLSA-N	WSPOMRSOLSGNFJ	CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2	CN(C)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2	chlorprothixene	['chlorprothixene', '113-59-7', 'Taractan', 'Chlorprothixen', 'Truxal', 'Clorprotixeno', 'Iaractan', 'Rentovet', 'Traquilan', 'Trictal', 'Vetacalm', 'Paxyl', 'Truxil', 'Chlorprothixenum', 'Chlorprotixen', 'Chlothixen', 'Chlorprotixene', 'Clorprotisene', 'Truxaletten', '(Z)-chlorprothixene', 'Tactaran', 'Tardan', 'N-714', 'Tarasan', 'Ro 4-0403', 'MK 184', 'N 714C', 'Ro-4-0403', 'cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene', '(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene', 'UNII-9S7OD60EWP', 'N 714', '9S7OD60EWP', 'Chlorprotixine', 'NSC-18720', 'Clorprotixeno [INN-Spanish]', 'Chlorprothixenum [INN-Latin]', 'Chloroprothixene', 'CHEBI:50931', 'HSDB 2808', '(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', '(Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'cis-Chlorprothixene', 'EINECS 204-032-8', 'alpha-Chlorprothixene', 'NSC 18720', 'Ro-40403', 'CHEMBL908', 'N-714RO 4-0403', 'DTXSID4022810', '(Z)-2-Chloro-N,N-dimethylthioxanthene-delta(sup 9,gamma)-propylamine', '{3-[(9Z)-2-CHLORO-9H-THIOXANTHEN-9-YLIDENE]PROPYL}DIMETHYLAMINE', 'NSC18720', 'Chlorprothixene [USAN:USP:INN:BAN:JAN]', 'Clorprotixeno (INN-Spanish)', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (Z)-', 'Chlorprothixenum (INN-Latin)', 'CHLORPROTHIXENE (MART.)', 'CHLORPROTHIXENE [MART.]', 'Clorprotisene [DCIT]', 'Cloxan', 'Thioxanthene-delta9,gamma-propylamine, 2-chloro-N,N-dimethyl-, (Z)-', 'Thioxanthene-delta(sup 9),gamma-propylamine, 2-chloro-N,N-dimethyl-, (Z)-', '.alpha.-Chlorprothixene', 'Taractan (TN)', 'Chlorprothixene (USAN:USP:INN:BAN:JAN)', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'CHEBI:3651', 'DTXCID102810', 'clorprotixene', '[3-(2-CHLORO-9H-THIOXANTHEN-9-YLIDENE)PROPYL]DIMETHYLAMINE', '3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine', '3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine', 'Chlorprothixene (JAN/USAN/INN)', 'Chlorprothixene,(S)', 'NSC56379', 'Prestwick2_000348', 'CHLORPROTHIXENE [MI]', 'SCHEMBL94235', 'SCHEMBL94236', 'CHLORPROTHIXENE [INN]', 'CHLORPROTHIXENE [JAN]', '(Z)-3-(2-Chlorothioxanthen-9-ylidene)-NN-dimethylpropylamine', 'MLS000768404', 'CHLORPROTHIXENE [HSDB]', 'CHLORPROTHIXENE [USAN]', 'CHLORPROTHIXENE [VANDF]', '2-Chloro-9-[3-(dimethylamino)propylidene]thioxanthene', 'CHLORPROTHIXENE [WHO-DD]', 'GTPL11976', '2-Chloro-N, .gamma.-propylamine', 'WSPOMRSOLSGNFJ-AUWJEWJLSA-N', '2-Chloro-9-[.omega.-(dimethylamino)propylidene]thioxanthene', 'HMS2788N19', 'HMS3884C10', '{3-[2-Chloro-thioxanthen-(9Z)-ylidene]-propyl}-dimethyl-amine', '1-Propanamine,N-dimethyl-, (Z)-', 'HY-B0274', 'BDBM50240514', 'CCG-36988', 'CHLORPROTHIXENE [ORANGE BOOK]', 'MFCD00869180', 'PDSP1_001124', 'PDSP2_001108', 's1771', '(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (3Z)-', 'AKOS005065593', 'DB01239', 'KS-5102', 'NCGC00166133-01', 'SMR000431796', '(Z)-2-Chloro-N,(sup.gamma.)-propylamine', 'C3505', 'NS00010434', 'Chlorprothixene 100 microg/mL in Acetonitrile', 'C07953', 'D00790', 'EN300-119498', 'WLN: T C666 BS IYJ FG IU3N1 & 1', 'EN300-1273049', 'J-002997', 'BRD-K36207157-001-09-6', 'BRD-K81091703-003-01-0', 'Q63395672', 'Thioxanthene-.delta.(sup 9), 2-chloro-N,N-dimethyl-', '(Z)-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene', 'Thioxanthene-.DELTA.9, 2-chloro-N,N-dimethyl-, (Z)-', 'Z2315576239', '(alpha-2-chloro-9-omega-dimethylamino-propylamine)thioxanthene', '2-CHLORO-9-(3-(DIMETHYLAMINO)PROPYLIDENE)-THIOXANTHENE', '2-CHLORO-9-(OMEGA-DI-METHYLAMINOPROPYLIDENE)THIOXANTHENE', '(.alpha.-2-Chloro-9-.omega.-dimethylamino-propylamine)thioxanthene', '2-CHLORO-N,N-DIMETHYL-3-THIOXANTHEN-9-YLIDENEPROPYLAMINE', 'ALPHA-2-CHLORO-10-(3-DIMETHYLAMINOPROPYLIDENE)-THIAXANTHENE', 'TRANS-2-CHLORO-9-(3-DIMETHYLAMINOPROPYLIDENE)THIAXANTHENE', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine', '2-CHLORO-N,N-DIMETHYLTHIOXANTHENE-DELTA(SUP 9), GAMMA-PROPYLAMINE', '(Z)-2-CHLORO-N,N-DIMETHYLTHIOXANTHENE-.DELTA.(SUP 9,.GAMMA.)-PROPYLAMINE', 'THIOXANTHENE-DELTA(9,GAMMA)-PROPYLAMINE, 2-CHLORO-N,N-DIMETHYL-, (Z)-', 'THIOXANTHENE-DELTA(SUP 9), GAMMA-PROPYLAMINE, 2-CHLORO-N,N-DIMETHYL-', 'Chlorprothixene hydrochloride', '6469-93-8', 'Minithixen', 'Truxal hydrochloride', 'Chlorprothixene HCl', 'NSC 56379', 'NSC 78193', 'NSC 169899', '2461-06-5', '268KCR965N', '(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride', 'Chlorprothixene (hydrochloride)', 'cis-Chlorprothixene hydrochloride', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-,hydrochloride, (3Z)-', '2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene hydrochloride', 'Chlorprothixene hydrochloride (JAN)', 'CHLORPROTHIXENE HYDROCHLORIDE [JAN]', 'cis-2-Chloro-9-(3-(dimethylamino)propylidene)thioxanthene, hydrochloride', 'trans-N714', '(Z)-Chlorprothixene hydrochloride', 'EINECS 229-289-3', 'UNII-268KCR965N', 'trans-2-Chloro-9-(3-(dimethylamino)propylidene)thioxanthene, hydrochloride', '(E)-Chlorprothixene hydrochloride', '(Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine hydrochloride', 'trans-Chlorprothixene hydrochloride', '1229-38-5', 'Chlorprothixene hydrochloride; (Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine hydrochloride', 'Prestwick_754', 'NSC 56378', 'NSC 64084', 'NSC 78192', 'Minithixen hydrochloride', '(Z)-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene hydrochloride', 'Thioxanthene, 2-chloro-9-(3-(dimethylamino)propylidene)-, hydrochloride, (Z)-', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (Z)-', 'MLS001076082', 'SCHEMBL455758', 'SCHEMBL455759', 'CHEMBL1256658', 'HY-B0274A', 'YWKRLOSRDGPEJR-KIUKIJHYSA-N', 'DTXSID701017267', 'HMS1569E17', '(E)-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene hydrochloride', '2-CHLORO-9-(3-DIMETHYLAMINOPROPYLIDENE)THIOXANTHENE', 's5399', 'AKOS024374911', 'CCG-268050', '1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (E)-', 'Thioxanthene, 2-chloro-9-(3-(dimethylamino)propylidene)-, hydrochloride, (E)-', 'Thioxanthene-delta9,gamma-propylamine, 2-chloro-N,N-dimethyl-, hydrochloride, (E)-', 'Thioxanthene-delta9,gamma-propylamine, 2-chloro-N,N-dimethyl-, hydrochloride, (Z)-', 'AS-75712', 'CHLORPROTHIXENE HYDROCHLORIDE [MI]', 'SMR000653468', 'CHLORPROTHIXENE HYDROCHLORIDE [MART.]', 'CS-0030757', 'CHLORPROTHIXENE HYDROCHLORIDE [WHO-DD]', 'D02162', 'CHLORPROTHIXENE HYDROCHLORIDE [EP IMPURITY]', 'CHLORPROTHIXENE HYDROCHLORIDE [EP MONOGRAPH]', 'Q27254072', 'Chlorprothixene hydrochloride, European Pharmacopoeia (EP) Reference Standard', '1-Propanamine, 3-(2-chloro-9h-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride (1:1), (3Z)-', 'chlorprothixene', 'Chlorprothixene (hydrochloride)', '6469-93-8']	315.084848	4.862560000000004	positive	mcedrug	pluskal_fda_drugs_5006_A6_id
LIQODXNTTZAGID-OCBXBXKTSA-N	LIQODXNTTZAGID	COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OP(=O)(O)O	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O	ETOPOSIDE PHOSPHATE	"['ETOPOSIDE PHOSPHATE', '117091-64-2', 'Etopofos', 'Etophos', 'Etopophos', 'Vepeside', 'Etopophos Preservative Free', 'BMY 40481', 'BMY-40481', ""Etoposide 4'-Phosphate"", 'Etoposide phosphate [USAN]', 'UNII-528XYJ8L1N', '528XYJ8L1N', 'VP16', 'Etoposide phosphate (USAN)', ""4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside), 4'-(dihydrogen phosphate)"", 'ETOPOSIDE PHOSPHATE (MART.)', 'ETOPOSIDE PHOSPHATE [MART.]', 'ETOPOSIDE PHOSPHATE (USP-RS)', 'ETOPOSIDE PHOSPHATE [USP-RS]', ""Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5-(3,5-dimethoxy-4-(phosphonooxy)phenyl)-9-((4,6-O-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-, (5R-(5alpha,5abeta,8aalpha,9beta(R*)))-"", 'ETOPOSIDE PHOSPHATE (USP MONOGRAPH)', 'ETOPOSIDE PHOSPHATE [USP MONOGRAPH]', 'DTXCID6028571', 'etoposide-phosphate', 'Etopophos (TN)', 'NCGC00185753-01', 'Eposin Etopophos Vepesid VP16', 'Etoposide Phosphate (Etopophos)', 'CHEMBL1200645', 'ETOPOSIDE PHOSPHATE [MI]', 'SCHEMBL13318053', 'CHEBI:135867', 'ETOPOSIDE PHOSPHATE [VANDF]', 'EX-A3595', 'BDBM50247889', 'ETOPOSIDE PHOSPHATE [WHO-DD]', 'AKOS025311200', 'ETOPOSIDE PHOSPHATE [ORANGE BOOK]', 'NCGC00185753-04', 'AS-12896', 'HY-13630', 'CS-0007496', 'D04107', 'J-003505', 'Q27260984', ""4'-DEMETHYLEPIPODOPHYLLOTOXIN 9-(4,6-O-(R)-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSIDE), 4'-(DIHYDROGEN PHOSPHATE)"", ""FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5-(3,5-DIMETHOXY-4-(PHOSPHONOOXY)PHENYL)-9-((4,6-O-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,8,8A,9-TETRAHYDRO-, (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.,9.BETA.(R*)))-"", ""Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5-[3,5-dimethoxy-4-(phosphonooxy)phenyl]-9-[[4,6-O-(1R)-ethylidene-?-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-, (5R,5aR,8aR,9S)-; Etoposide Phosphate; Etopofos; Etopophos"", 'ETOPOSIDE PHOSPHATE', 'Etoposide phosphate', '117091-64-2']"	668.150622	-1.3716799999999971	both	mcedrug	pluskal_fda_drugs_5006_A6_id
KDXKERNSBIXSRK-YFKPBYRVSA-N	KDXKERNSBIXSRK	NCCCCC(N)C(=O)O	NCCCC[C@H](N)C(=O)O	L-lysine	['L-lysine', 'lysine', '56-87-1', 'lysine acid', 'h-Lys-oh', '(S)-Lysine', 'Aminutrin', '(2S)-2,6-diaminohexanoic acid', 'alpha-Lysine', 'L-(+)-Lysine', '(S)-2,6-Diaminohexanoic acid', 'Hydrolysin', 'Lysinum', '(S)-2,6-Diaminocaproic acid', '25104-18-1', 'Lysinum [Latin]', 'L-lys', 'Lisina [Spanish]', 'L-Norleucine, 6-amino-', 'lysin', 'Lysine, L-', '(S)-alpha,epsilon-Diaminocaproic acid', 'Lisina', 'LYS (IUPAC abbreviation)', 'Lysine [USAN:INN]', 'lys', 'CHEBI:18019', 'L-2,6-Diaminocaproic acid', 'lysina', '(+)-S-Lysine', 'Hexanoic acid, 2,6-diamino-, (S)-', 'BRN 1722531', 'HSDB 2108', 'a-Lysine', '2,6-Diaminohexanoic acid, (S)-', 'AI3-26523', 'L-Lysin', 'EINECS 200-294-2', 'UNII-K3Z4F929H6', 'DTXSID6023232', '6-ammonio-L-norleucine', 'K3Z4F929H6', '12798-06-0', 'DTXCID403232', 'L-Lysine base', 'Lysinum (Latin)', '4-04-00-02717 (Beilstein Handbook Reference)', 'MFCD00064433', 'LYSINE (II)', 'LYSINE [II]', 'LYSINE (MART.)', 'LYSINE [MART.]', 'L-LYSINE, MONOACETATE', '3H-Lysine', '2,6-diaminohexanoate', 'L-Lysine, labeled with tritium', '.alpha.-Lysine', '1ozv', '1yxd', '3h-l-lysine', '6-amino-Aminutrin', 'NCGC00164527-01', 'L-?Lysine', 'H-Lys', '(-)-lysine', '6-amino-L-Norleucine', 'Lysine (USAN/INN)', 'L-2,6-Diainohexanoate', 'L-2,6-Diaminocaproate', 'LYSINE [VANDF]', 'LYSINE [HSDB]', 'LYSINE [INCI]', 'LYSINE [USAN]', 'LYSINE [INN]', 'L-LYSINE [FHFI]', 'LYSINE [WHO-DD]', '(S)-a,e-Diaminocaproate', 'LYSINE [MI]', 'L-Lysine, >=97%', 'bmse000043', 'bmse000914', 'Epitope ID:136017', '(S)-2,6-Diaminohexanoate', 'L-2,6-Diainohexanoic acid', 'CHEMBL8085', 'GTPL724', '(S)-2,6-diamino-Hexanoate', '(S)-a,e-Diaminocaproic acid', 'L-Lysine, analytical standard', 'L-Lysine, >=98%, FG', '(S)-2,6-diamino-Hexanoic acid', 'B05XB03', 'L-Lysine, >=98% (TLC)', 'BDBM217367', '(2S)-2,6-Diamino-hexanoic acid', 'HY-N0469', 'L-H2N(CH2)4CH(NH2)COOH', 'Tox21_112158', 'Ethyl3,5-dichloro-4-propoxybenzoate', 's5630', '.alpha.,.epsilon.-Diaminocaproic acid', 'AKOS006239081', 'AKOS015855172', 'CCG-266180', 'CS-W019758', 'DB00123', 'CAS-56-87-1', 'NCGC00166296-02', '20166-34-1', 'AC-14492', 'AS-11733', 'TYROSINE IMPURITY B [EP IMPURITY]', '(S)-.alpha.,.epsilon.-Diaminocaproic acid', 'L-Lysine, crystallized, >=98.0% (NT)', 'AM20100376', 'L0129', 'L-Lysine, Vetec(TM) reagent grade, >=98%', 'A20652', 'C00047', 'D02304', 'G72513', 'A904498', 'A919375', 'J-521651', '(S)-2,6-Diaminocaproic acid;(S)-(+)-Lysine;Lysine', 'Q20816880', 'F0001-1472', '0013CD6B-1671-4369-B1BE-F531611E50C7', 'L-lysine', 'L-Lysine', '56-87-1']	146.105528	-0.4726999999999995	positive	mcedrug	pluskal_fda_drugs_5006_A6_id
ACSIXWWBWUQEHA-UHFFFAOYSA-N	ACSIXWWBWUQEHA	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	Clodronic Acid	['Clodronic Acid', 'Clodronate', '10596-23-3', '(Dichloromethylene)diphosphonic acid', 'Clodronsaeure', 'Acido clodronico', 'Dichloromethylidene diphosphonate', 'Acide clodronique', '[dichloro(phosphono)methyl]phosphonic acid', 'Acidum clodronicum', 'Phosphonic acid, (dichloromethylene)bis-', 'Bonefos', '(Dichloromethylene)bisphosphonic acid', 'dichloromethylenediphosphonic acid', '(Dichloro-phosphono-methyl)-phosphonic acid', 'dichloromethylene-1,1-diphosphonic acid', 'dichloromethylene-1,1-bisphosphonic acid', '(dichloromethanediyl)bis(phosphonic acid)', 'CHEMBL12318', 'CHEBI:110423', 'MFCD00867075', '(dichloromethylene)bis(phosphonic acid)', 'Dichloromethanediphosphonic acid', '0813BZ6866', 'Methanedichlorodiphosphonic acid', 'Acide clodronique [INN-French]', 'Acido clodronico [INN-Spanish]', 'Acidum clodronicum [INN-Latin]', 'Dichlormethylen-bis(phosphonsaeure)', '(Lip-C)', 'EINECS 234-212-1', 'Methanedichlorodiphosphonate', 'CH4Cl2O6P2', 'BRN 1876367', 'Clodronic acid (USAN/INN)', 'clodronic-acid', 'Clodronic acid [USAN:INN:BAN]', 'Liposomes containing clodronic acid', 'UNII-0813BZ6866', 'Phosphonic acid, (dichloromethylene)di-', 'bisphosphonate clodronate', '2-o-Tolylaminopropionicacid', 'CLODRONIC ACID [MI]', 'Lopac0_000398', 'SCHEMBL18982', 'CLODRONIC ACID [INN]', 'CLODRONIC ACID [USAN]', 'GTPL9605', 'CLODRONIC ACID [MART.]', 'CLODRONIC ACID [WHO-DD]', 'DTXSID8046959', 'dichloromethylenebisphosphonic acid', 'ACSIXWWBWUQEHA-UHFFFAOYSA-N', 'dichloromethylene diphosphonic acid', 'HMS2089N14', 'dichloromethylene bisphosphonic acid', 'AMY15534', 'CLODRONIC ACID [GREEN BOOK]', 'HY-B0657', 'BDBM50216172', 'HSCI1_000244', 'AKOS016013957', 'DB00720', '(dichloro-phosphonomethyl)phosphonic acid', 'SY047909', 'CS-0009576', 'FT-0603207', 'NS00004741', 'D03545', 'H11492', 'AB01275478-01', 'A922145', 'Q2341200', 'BRD-K72542090-236-01-0', '88416-50-6', 'Disodium clodronate tetrahydrate', 'clodronate disodium tetrahydrate', 'CLODRONATE DISODIUM', 'Clodronic acid disodium tetrahydrate', 'Clodronate disodium [USAN]', 'Phosphonic acid, (dichloromethylene)bis-, disodium salt, tetrahydrate', 'Clodronic acid disodium salt tetrahydrate', 'Clodronate (disodium tetrahydrate)', 'Clastoban', 'Zk-00091106', '(Dichloromethylene)bisphosphonate disodium tetrahydrate', 'N030400H8J', 'UNII-N030400H8J', 'ZK 00091106', 'Bonefos (TN)', 'Clodronate disodium (USAN)', 'disodium;[dichloro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;tetrahydrate', 'Sodium clodronate hydrate', 'Sodium clodronate hydrate (JAN)', 'SODIUM CLODRONATE HYDRATE [JAN]', 'CHEBI:59587', 'DTXSID40237035', 'MFCD02940846', 'CLODRONATE DISODIUM TETRAHYDRATE [EP IMPURITY]', 'CLODRONATE DISODIUM TETRAHYDRATE [EP MONOGRAPH]', 'clodronate tetrahydrate', 'AKOS024278941', 'AKOS025401591', 'CCG-268171', 'AC-22573', 'CLODRONIC ACID DISODIUM SALT [MI]', 'D03544', 'D90258', 'disodium (dichloromethylene)disphosphonate tetrahydrate', 'Q27126794', 'sodium dichloromethylenebis(hydrogenphosphonate) tetrahydrate', 'disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]--water (1/4)', 'Clodronic Acid', 'Clodronate (disodium tetrahydrate)', '88416-50-6']	243.886016	0.4307000000000003	missing	mcedrug	pluskal_fda_drugs_5006_A6_id
VQODGRNSFPNSQE-CXSFZGCWSA-N	VQODGRNSFPNSQE	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O	dexamethasone phosphate	['dexamethasone phosphate', 'Dexamethasone 21-phosphate', '312-93-6', 'Neodecadron', 'Betnelan phosphate', 'Hexadrol phosphate', 'Dexamethasone-21-dihydrogen-phosphate', 'Dexamethasone 21-orthophosphate', 'EGP-437', '2BP70L44PR', 'Wymesone', '312-93-6 (acid)', 'CHEBI:68637', 'Oradexon phosphate', '(11beta,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate', 'Dexamethasone-21-phosphate', 'EGP 437', '(11alpha,16alpha)-9-Fluoro-11,17-Dihydroxy-16-Methyl-3,20-Dioxopregna-1,4-Dien-21-Yl Dihydrogen Phosphate', '2-((8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl dihydrogen phosphate', 'EINECS 206-232-0', 'Dexamethasone 21-(dihydrogen phosphate)', 'erydex', 'UNII-2BP70L44PR', 'DEXAMETHASONE PHOSPHORIC ACID', 'Decadron-phosphate (TN)', 'SCHEMBL135283', 'EGP437', 'CHEMBL1201302', 'DTXSID2047430', 'VQODGRNSFPNSQE-CXSFZGCWSA-N', 'HY-B1829', 'AKOS016007098', 'AL38905', 'DEXAMETHASONE PHOSPHATE [MART.]', 'DEXAMETHASONE PHOSPHATE [VANDF]', 'DEXAMETHASONE PHOSPHATE [USP-RS]', 'DEXAMETHASONE PHOSPHATE [WHO-DD]', 'DEXAMETHASONE DIHYDROGEN PHOSPHATE', '[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate', '9-Fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-(dihydrogen phosphate)', 'AL-38905', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, 21-(dihydrogen phosphate)', 'CS-0013898', 'D07802', 'Q27137065', '(11alpha,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate', '3T5', '9-FLUORO-11.BETA.,17,21-TRIHYDROXY-16.ALPHA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-(DIHYDROGEN PHOSPHATE)', 'PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11,17-DIHYDROXY-16-METHYL-21-(PHOSPHONOOXY)-,(11.BETA.,16.ALPHA.)-', '13926-43-7', 'Dexamethasone phosphate disodium', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, sodium salt (1:), (11beta,16alpha)-', 'AKOS040732210', 'Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, sodium salt (1:?), (11|A,16|A)-', '2392-39-4', 'dexamethasone phosphate', 'Dexamethasone phosphate disodium', '2392-39-4']	472.166233	2.0127000000000006	both	mcedrug	pluskal_fda_drugs_5006_A6_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Potassium citrate monohydrate', '6100-05-6', 'Tripotassium citrate monohydrate', 'UROCIT-K', 'Potassium citrate tribasic monohydrate', 'K-cit-v', 'MFCD00150442', 'EE90ONI6FF', 'Potassium citrate (monohydrate)', 'Potassium 2-hydroxypropane-1,2,3-tricarboxylate hydrate', 'Potassium citrate (USP)', 'Potassium citrate [USP]', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tripotassium salt, monohydrate', 'Hydroxycitric acid (tripotassium hydrate)', 'POTASSIUM CITRATE [II]', 'CHEBI:64746', 'POTASSIUM CITRATE [USP-RS]', 'Hydroxycitric acid tripotassium hydrate', 'NSC-760107', 'POTASSIUM CITRATE [EP MONOGRAPH]', 'POTASSIUM CITRATE [USP MONOGRAPH]', 'Citric acid tripotassium salt', 'C6H7K3O8', 'CCRIS 6543', 'tri-potassium citrate monohydrate', 'Urocit-K (TN)', 'potassium citrate.H2O', 'Citric acid, tripotassium salt, monohydrate', 'UNII-EE90ONI6FF', 'Potassium Citrate, granular', 'POTASSIUM CITRATE [FCC]', 'CHEMBL3989822', 'DTXSID8042501', 'POTASSIUM CITRATE [INCI]', 'POTASSIUM CITRATE [VANDF]', 'POTASSIUM CITRATE [WHO-IP]', 'Tripotassium 2-hydroxy-1,2,3-propanetricarboxylate monohydrate', 'KALII CITRAS [WHO-IP LATIN]', 'Citric acid potassium salt monohydrate', 'POTASSIUM CITRATE, MONOHYDRATE', 'POTASSIUM CITRATE [GREEN BOOK]', 'NSC 760107', 'POTASSIUM CITRATE [ORANGE BOOK]', 'POTASSIUM CITRATE MONOHYDRATE [MI]', 'NS00131243', 'POTASSIUM CITRATE MONOHYDRATE [MART.]', 'POTASSIUM CITRATE MONOHYDRATE [WHO-DD]', 'D05578', 'Q27133400', 'ADV-7103 COMPONENT POTASSIUM CITRATE MONOHYDRATE', 'ADV7103 COMPONENT POTASSIUM CITRATE MONOHYDRATE', 'Potassium citrate tribasic monohydrate, puriss., 99.5%', 'Potassium citrate tribasic monohydrate, cell culture tested', 'Potassium citrate tribasic monohydrate, >=98% (GC/titration)', 'Potassium citrate tribasic monohydrate, purum p.a., >=99.0% (NT)', 'Potassium citrate tribasic monohydrate, SAJ special grade, >=99.0%', 'Potassium citrate tribasic monohydrate, tested according to Ph.Eur.', 'tripotassium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/1)', 'Potassium citrate tribasic monohydrate, meets USP testing specifications', 'Potassium citrate tribasic monohydrate, Vetec(TM) reagent grade, 98%', 'Potassium citrate, United States Pharmacopeia (USP) Reference Standard', 'Potassium citrate tribasic monohydrate, meets analytical specification of Ph. Eur., BP, FCC, E332, 99-100.5% (calc with ref. to anhyd. subst.)', 'citric acid', 'Hydroxycitric acid (tripotassium hydrate)', '6100-05-6']	192.027003	-1.2484999999999995	negative	mcedrug	pluskal_fda_drugs_5006_A6_id
PFOYFBYIHCVQGB-XCCFGPONSA-N	PFOYFBYIHCVQGB	O=C(O)C1O[Sb](=O)(O[Sb]2(=O)OC(C(=O)O)C(O)C(C(O)CO)O2)OC(C(O)CO)C1O	O=C(O)[C@@H]1O[Sb](=O)(O[Sb]2(=O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](C(=O)O)O2)O[C@H]([C@H](O)CO)[C@@H]1O	Stibogluconate	"['Stibogluconate', 'Solusurmin', '100817-46-7', 'Antimony sodium gluconate', '(4R,5S,6R)-2-[[(4R,5S,6R)-4-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinane-4-carboxylic acid', 'UNII-2QH3L1MO19', 'Pentostam(TM)', '16037-91-5', 'DTXSID301047599', '2-[[4-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-oxo-1,3,2$l^{5}-dioxastibinan-2-yl]oxy]-6-(1,2-dihydroxyethyl)-5-hydroxy-2-oxo-1,3,2$l^{5}-dioxastibinane-4-carboxylic acid', 'sodium stibogluconate', 'Stibogluconate Sodium', 'trisodium;(4R,5S,6R)-2-[[(4R,5S,6R)-4-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinane-4-carboxylate;nonahydrate', 'Solyusurmin', 'Solustin', 'Stibogluconate sodique', 'Estibogluconato sodico [Spanish]', 'Natrii stibogluconas [INN-Latin]', 'Estibogluconato sodico [INN-Spanish]', 'Sodium stibogluconate [INN:BAN:DCF]', 'Stibogluconate de sodium [INN-French]', 'Antimony(V) derivative of sodium gluconate', 'Antimony Gluconate Sodium', 'UNII-APJ6285Y89', 'Trinatrium bis(gluconato(3)-O2,O3,O4)hydroxooxido-oxy-bis-antimonat(V)', ""D-Gluconic acid, 2,4:2',4'-O-(oxydistibylidyne)bis-, Sb,Sb'-dioxide, trisodium salt, nonahydrate"", 'NS00124327', 'F85433', 'Stibogluconate', 'Sodium stibogluconate', '16037-91-5']"	677.877681	-6.099399999999992	missing	mcedrug	pluskal_fda_drugs_5006_A7_id
ONIBWKKTOPOVIA-BYPYZUCNSA-N	ONIBWKKTOPOVIA	O=C(O)C1CCCN1	O=C(O)[C@@H]1CCCN1	L-proline	"['L-proline', 'proline', '147-85-3', 'L-(-)-Proline', '(2S)-pyrrolidine-2-carboxylic acid', '(S)-Pyrrolidine-2-carboxylic acid', 'H-Pro-OH', '2-pyrrolidinecarboxylic acid', '(-)-Proline', '(-)-(S)-Proline', 'Prolinum', '(S)-2-Pyrrolidinecarboxylic acid', '(-)-2-Pyrrolidinecarboxylic acid', 'prolina', '(S)-Proline', 'L-Pyrrolidine-2-carboxylic acid', 'L-alpha-Pyrrolidinecarboxylic acid', '(S)-2-Carboxypyrrolidine', 'L-Prolin', 'Prolinum [Latin]', 'Prolina [Spanish]', 'Proline, L-', 'Proline (VAN)', '(L)-PROLINE', 'FEMA No. 3319', 'Proline [USAN:INN]', 'FEMA Number 3319', '2-Pyrrolidinecarboxylic acid, (S)-', 'PRO (IUPAC abbreviation)', 'CB 1707', '(S)-(-)-Proline', 'HSDB 1210', 'AI3-26710', 'UNII-9DLQ4CIU6V', '9DLQ4CIU6V', 'EINECS 205-702-2', 'NSC 46703', 'pro', 'CHEBI:17203', 'MFCD00064318', 'NSC-46703', '37159-97-0', 'CHEMBL54922', 'L-2-pyrrolidinecarboxylic acid', 'DTXSID5044021', 'EC 205-702-2', 'Prolinum (Latin)', 'prol', '4305-67-3', 'Proline (L-Proline)', 'PROLINE (II)', 'PROLINE [II]', 'PROLINE (MART.)', 'PROLINE [MART.]', 'PROLINE (EP MONOGRAPH)', 'PROLINE [EP MONOGRAPH]', 'PROLINE (USP MONOGRAPH)', 'PROLINE [USP MONOGRAPH]', 'Carboxypyrrolidine', 'L-(2,3-3H)Proline', 'Proline (USP)', '(2S)-pyrrolidin-1-ium-2-carboxylate', 'L-Proline, labeled with carbon-14', 'racemic proline', 'rac-proline', 'NSC46703', 's-proline', '3h-l-proline', 'L-Proline;', 'Proline, (S)-pyrrolidine-2-carboxylic acid, (-)-2-Pyrrolidinecarboxylic acid, (-)-Proline, (S)-(-)-Proline, (S)-2-Carboxypyrrolidine, (S)-2-Pyrrolidinecarboxylic acid, (S)-Proline, 2-Pyrrolidinecarboxylic acid, Carboxypyrrolidine, L-(-)-Proline, L-Pyrrolidine-2-carboxylic acid, L-alpha-Pyrrolidinecarboxylic acid, NSC 46703', 'H-Pro', '(2S)-proline', 'Pro-OH', 'L-Proline,(S)', 'L-Pro-OH', '(-)-Proline (S)-2-Carboxypyrrolidine', '2-Pyrrolidinecarboxylate', 'L-Proline (JP17)', 'PROLINE [VANDF]', 'PROLINE [HSDB]', 'PROLINE [INCI]', 'PROLINE [USAN]', 'PROLINE [INN]', 'PROLINE [MI]', 'L-PROLINE [FCC]', 'L-PROLINE [JAN]', 'L-PROLINE [FHFI]', 'PROLINE [WHO-DD]', 'bmse000047', 'bmse000947', '(2S)-2-carboxypyrrolidine', 'SCHEMBL7792', 'L-PROLINE [USP-RS]', '(S)-2-Pyrralidinecarboxylate', '(S)-2-Pyrrolidinecarboxylate', '(-)-2-Pyrrolidinecarboxylate', '(S)-(-)-PROLIN', 'GTPL3314', 'DTXCID3024021', 'L-Proline, 99%, FCC, FG', '(S)-2-Pyrralidinecarboxylic acid', 'pyrrolidin-2-(S)-carboxylic acid', 'Pharmakon1600-01301007', 'pyrrolidine-2-(S)-carboxylic acid', 'BCP25292', 'HY-Y0252', '(S) -pyrrolidine-2-carboxylic acid', 'L-Proline, >=99.0% (NT)', '(S)-(-)-Pyrrolidine-2-carboxylate', 'BDBM50000100', 'NCGC00014017', 'NSC760114', 's5629', 'AKOS010372120', 'AKOS015856025', 'CCG-214709', 'CS-W019861', 'DB00172', 'NSC-760114', '(S)-(-)-Pyrrolidine-2-carboxylic acid', 'NCGC00014017-02', 'NCGC00014017-03', 'NCGC00097126-01', 'AC-11190', 'AS-10803', 'L-Proline, BioUltra, >=99.5% (NT)', 'L-Proline, SAJ special grade, >=99.0%', 'AM20080359', 'L-Proline, Vetec(TM), 98.5-101.5%', 'NS00074201', 'P0481', 'EN300-52624', 'L-Proline, Vetec(TM) reagent grade, >=99%', 'C00148', 'D00035', 'L-Proline, ReagentPlus(R), >=99% (HPLC)', 'M02947', 'P17692', 'Q-201327', 'L-Proline, certified reference material, TraceCERT(R)', 'Q20035886', 'A01B5B63-CC3D-4796-A7B4-C2DE26A6FA93', 'F0001-2348', ""Flavor and Extract Manufacturers' Association No. 3319"", 'Proline, European Pharmacopoeia (EP) Reference Standard', 'Z756429958', 'L-Proline, United States Pharmacopeia (USP) Reference Standard', 'L-Proline, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Proline, from non-animal source, meets EP, USP testing specifications, suitable for cell culture', 'L-proline', 'L-Proline', '147-85-3']"	115.063329	-0.177	missing	mcedrug	pluskal_fda_drugs_5006_A7_id
ACSIXWWBWUQEHA-UHFFFAOYSA-N	ACSIXWWBWUQEHA	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	Clodronic Acid	['Clodronic Acid', 'Clodronate', '10596-23-3', '(Dichloromethylene)diphosphonic acid', 'Clodronsaeure', 'Acido clodronico', 'Dichloromethylidene diphosphonate', 'Acide clodronique', '[dichloro(phosphono)methyl]phosphonic acid', 'Acidum clodronicum', 'Phosphonic acid, (dichloromethylene)bis-', 'Bonefos', '(Dichloromethylene)bisphosphonic acid', 'dichloromethylenediphosphonic acid', '(Dichloro-phosphono-methyl)-phosphonic acid', 'dichloromethylene-1,1-diphosphonic acid', 'dichloromethylene-1,1-bisphosphonic acid', '(dichloromethanediyl)bis(phosphonic acid)', 'CHEMBL12318', 'CHEBI:110423', 'MFCD00867075', '(dichloromethylene)bis(phosphonic acid)', 'Dichloromethanediphosphonic acid', '0813BZ6866', 'Methanedichlorodiphosphonic acid', 'Acide clodronique [INN-French]', 'Acido clodronico [INN-Spanish]', 'Acidum clodronicum [INN-Latin]', 'Dichlormethylen-bis(phosphonsaeure)', '(Lip-C)', 'EINECS 234-212-1', 'Methanedichlorodiphosphonate', 'CH4Cl2O6P2', 'BRN 1876367', 'Clodronic acid (USAN/INN)', 'clodronic-acid', 'Clodronic acid [USAN:INN:BAN]', 'Liposomes containing clodronic acid', 'UNII-0813BZ6866', 'Phosphonic acid, (dichloromethylene)di-', 'bisphosphonate clodronate', '2-o-Tolylaminopropionicacid', 'CLODRONIC ACID [MI]', 'Lopac0_000398', 'SCHEMBL18982', 'CLODRONIC ACID [INN]', 'CLODRONIC ACID [USAN]', 'GTPL9605', 'CLODRONIC ACID [MART.]', 'CLODRONIC ACID [WHO-DD]', 'DTXSID8046959', 'dichloromethylenebisphosphonic acid', 'ACSIXWWBWUQEHA-UHFFFAOYSA-N', 'dichloromethylene diphosphonic acid', 'HMS2089N14', 'dichloromethylene bisphosphonic acid', 'AMY15534', 'CLODRONIC ACID [GREEN BOOK]', 'HY-B0657', 'BDBM50216172', 'HSCI1_000244', 'AKOS016013957', 'DB00720', '(dichloro-phosphonomethyl)phosphonic acid', 'SY047909', 'CS-0009576', 'FT-0603207', 'NS00004741', 'D03545', 'H11492', 'AB01275478-01', 'A922145', 'Q2341200', 'BRD-K72542090-236-01-0', 'CLODRONATE DISODIUM', '22560-50-5', 'Clodronic acid disodium salt', 'Disodium clodronate', 'Clasteon', 'Loron', 'Lodronate', 'Ostac', 'Sodium clodronate', 'Mebonat', 'Ossiten', 'Clodronate sodium', 'Chlodronate sodium', 'Clodron', 'Dichloromethane diphosphonate', 'Clodronate disodium anhydrous', 'Cl2MDP', 'Disodium dichloromethylene diphosphonate', 'Disodium (dichloromethylene)diphosphonate', 'Disodium (dichloromethylene)bisphosphonate', 'UNII-Y05R4GCQ1H', 'EINECS 245-078-9', 'Y05R4GCQ1H', 'Disodium-dichloromethylene-diphosphonate', 'Dichloromethylenediphosphonic acid disodium salt', 'BM 06011', 'DTXSID3045225', 'CHEBI:59586', 'Dichloromethylene diphosphonate, disodium salt', 'Clodronate (disodium salt)', 'Disodium dihydrogen (dichloromethylene)diphosphonate', 'Phosphonic acid, (dichloromethylene)bis-, disodium salt', 'DTXCID1025225', 'sodium (dichloro(phosphono)methyl)phosphonate', 'Clastoban', 'Zk-00091106', 'MFCD01632786', 'Clodronic acid disodium salt anhydrous', 'Phosphonic acid, (dichloromethylene)di-, disodium salt', 'Clodronic acid (disodium salt)', 'UNII-N030400H8J', 'ZK 00091106', 'NCGC00016141-02', 'Bonefos (TN)', '(DICHLOROMETHYLENE)BISPHOSPHONATE DISODIUM', 'Sodium clodronate hydrate', 'Clodronate, Disodium Salt', 'CHEBI:59587', 'DTXSID40237035', 'Clodronic Acid Disodium Salt Hydrate', 'NSC713466', 'disodium (dichloromethanediyl)bis(hydrogen (phosphonate))', 'disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]', 'Difosfonal', 'Abioklad', 'Lytos', 'Clodronate 2Na', 'CLODRONATE DISODIUM TETRAHYDRATE (EP IMPURITY)', 'CLODRONATE DISODIUM TETRAHYDRATE (EP MONOGRAPH)', 'Sodium, Clodronate', 'Disodium, Clodronate', 'Lopac-D-4434', 'SCHEMBL28438', 'CHEMBL1520188', 'DTXCID40159526', 'KCO-692', 'HMS3261O17', 'Tox21_110309', 'Tox21_500398', 'CLODRONATE DISODIUM [WHO-DD]', 's4108', 'AKOS005766025', 'CCG-220684', 'CCG-221702', 'LP00398', 'Clodronic Acid, Disodium Salt, Hydrate', 'NCGC00016141-01', 'NCGC00093825-01', 'NCGC00261083-01', 'SY060387', 'CAS-22560-50-5', 'D4160', 'EU-0100398', 'D 4434', 'D07720', 'F20591', 'sodium dichloromethylenebis(hydrogenphosphonate)', 'A816262', 'Dichloromethylenediphosphonic  acid  disodium  salt', '22560-50-5, 10596-23-3(free base)', 'CLODRONIC ACID DISODIUM SALT ANHYDROUS [MI]', 'Cl2MDP; Clodronic acid disodium magnesium salt; DMDP', 'Q27126793', 'Clodronic Acid', 'Clodronic acid (disodium salt)', '22560-50-5']	243.886016	0.4307000000000003	missing	mcedrug	pluskal_fda_drugs_5006_A7_id
DKJJVAGXPKPDRL-UHFFFAOYSA-N	DKJJVAGXPKPDRL	O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O	O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O	Tiludronic Acid	['Tiludronic Acid', 'Tiludronate', '89987-06-4', 'Skelid', 'Acide tiludronique [INN-French]', 'Acido tiludronico [INN-Spanish]', 'Acidum tiludronicum [INN-Latin]', 'SR-41319', '[(4-chlorophenyl)sulfanyl-phosphonomethyl]phosphonic acid', 'SR 41319', '6PNS59HP4Y', 'CHEBI:9598', 'Tiludronic acid (INN)', 'Acide tiludronique', 'Acidum tiludronicum', 'TILUDRONIC ACID [INN]', 'Tiludronic acid disodium', '{[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonic acid', 'Acido tiludronico', 'Tiludronic acid [INN:BAN]', 'UNII-6PNS59HP4Y', 'CIPsMBP', '(4-Chlorophenylthio)methylenediphosphonic acid', 'C08141', 'TILUDRONATE [VANDF]', 'CHEMBL1350', 'SCHEMBL18988', 'TILUDRONIC ACID [MI]', '(((p-Chlorophenyl)thio)methylene)diphosphonic acid', 'BIDD:GT0814', 'GTPL7604', 'TILUDRONIC ACID [MART.]', 'Tiludronate disodium salt hydrate', 'DTXSID10237966', 'TILUDRONIC ACID [WHO-DD]', 'HY-A0213', 'BDBM50442524', 'MFCD16872037', 'DB01133', 'CS-0017560', 'NS00009414', 'D08599', 'EN300-18567910', 'Q2823312', '(((4-Chlorophenyl)thio)methylene)bis(phosphonic acid)', 'BRD-K10845183-382-01-2', '[[(4-Chlorophenyl)thio]methylene]bisphosphonic acid disodium salt hydrate', 'TILUDRONATE DISODIUM', '149845-07-8', 'Tiludronic acid disodium salt', 'sr 41319b', 'Tiludronate sodium', 'Disodium Tiludronate', 'Tiludronate disodium [USAN]', 'Tiludronate disodium anhydrous', 'SR-41319B', 'UNII-BH6M93CIA0', 'BH6M93CIA0', 'TILUDRONIC ACID, DISODIUM SALT', 'DTXSID1048621', 'Tiludronic Acid (disodium)', 'Disodium dihydrogen (((p-chlorophenyl)thio)methylene)diphosphonate', 'Tiludronate (disodium)', 'DTXCID4028547', 'Phosphonic acid, (((4-chlorophenyl)thio)methylene)bis-, disodium salt', '149845-07-8 (sodium)', 'Tiludronate disodium (USAN)', 'Phosphonic acid, [[(4-chlorophenyl)thio]methylene]bis-, sodium salt (1:2)', 'TILUDRONATE DISODIUM (MART.)', 'TILUDRONATE DISODIUM [MART.]', '[(4-chlorophenyl)sulfanyl-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate disodium', 'NCGC00182026-01', 'Tildren', 'Skelid (TN)', 'Cl-TMBP', 'SCHEMBL41053', 'CHEMBL1200448', 'BCP22736', 'TILUDRONATE SODIUM [WHO-DD]', 'TILUDRONATE DISODIUM [VANDF]', 'Tox21_112961', 'BDBM50589987', 'Disodium [[(4-Chlorophenyl)thio]methylene]bis(hydrogenphosphonate)', 'MFCD04039691', 'AKOS015894005', 'ME-3737', 'disodium;[(4-chlorophenyl)sulfanyl-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate', 'TILUDRONATE DISODIUM [GREEN BOOK]', 'AS-73111', 'TILUDRONATE DISODIUM [ORANGE BOOK]', 'TILUDRONIC ACID DISODIUM SALT [MI]', 'CAS-149845-07-8', 'D4167', 'D02285', 'D90259', 'J-008635', 'Q27274665', 'disodium hydrogen {[(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methyl}phosphonate', 'Disodium [(4-Chlorophenyl)Sulfanyl-(Hydroxy-Oxido-Phosphoryl)methyl]-Hydroxy-Oxido-Oxo-Phosphorane', 'Tiludronic Acid', 'Tiludronate (disodium)', '149845-07-8']	317.92836	1.963090000000001	missing	mcedrug	pluskal_fda_drugs_5006_A7_id
VVIAGPKUTFNRDU-STQMWFEESA-N	VVIAGPKUTFNRDU	Nc1nc(=O)c2c(NCC(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1	Nc1nc(=O)c2c(NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1	Calcium levofolinate	['Calcium levofolinate', 'LEVOLEUCOVORIN CALCIUM', '80433-71-2', 'Elvorine', 'Isovorin', 'L-Leucovorin calcium', 'calcium (6s)-folinate', 'Levoleucovorin (Calcium)', 'Levofolinate calcium', 'Calcium levofolinate (6s,l)', 'CL 307,782', 'CL-307782', 'Levoleucovorin calcium [USAN]', '778XL6VBS8', 'Folinic acid l-form calcium salt', 'Calcium levofolinate (Calcium Folinate)', 'Calcium levofolinate (INN)', 'Calcium levofolinate [INN]', 'Levofolinate calcium (JAN)', 'UNII-778XL6VBS8', 'Calcium N-(p-((((6S)-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamate (1:1)', 'calcium;(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate', 'Levoleucovorin calcium (USAN)', '(-)-5-FORMYL-(6S)-TETRAHYDROFOLATE CALCIUM SALT', 'calcium levofolinate hydrate', 'LEVOFOLINATE CALCIUM [JAN]', 'CALCIUM LEVOFOLINATE (MART.)', 'CALCIUM LEVOFOLINATE [MART.]', 'L-Glutamic acid, N-(4-(((2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, calcium salt (1:1), (S)-', 'Isovorin (TN)', 'Fusilev (TN)', 'calcium levoleucovorin', 'levoleucovorin injection', 'SCHEMBL467144', 'CHEMBL1908361', 'DTXSID3045564', 'MFCD08704249', 'CALCIUM LEVOFOLINATE [WHO-DD]', 'LEVOLEUCOVORIN CALCIUM [VANDF]', 'AKOS025401656', 'AC-24017', 'CL307782', 'HY-13667', 'LEVOLEUCOVORIN CALCIUM [ORANGE BOOK]', 'FOLINIC ACID L-FORM CALCIUM SALT [MI]', 'D04715', 'EN300-19766518', 'W-60274', 'Q27266563', 'calcium (2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate', 'calcium (S)-2-(4-(((S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methylamino)benzamido)pentanedioate', 'Calcium levofolinate', 'Levoleucovorin (Calcium)', '80433-71-2']	473.165896	-1.4083599999999972	both	mcedrug	pluskal_fda_drugs_5006_A7_id
PVBQYTCFVWZSJK-UHFFFAOYSA-N	PVBQYTCFVWZSJK	C[N+](C)(C)NCCC(=O)[O-]	C[N+](C)(C)NCCC(=O)[O-]	Mildronate	['Mildronate', 'Meldonium', '76144-81-5', 'Quaterin', 'Kvaterin', 'Meldonium [INN]', '3-(2,2,2-trimethylhydrazine)propionate', '3-(2,2,2-trimethyldiazan-2-ium-1-yl)propanoate', 'Quaterine', '3-(2,2,2-Trimethyldiazaniumyl)propanoate', '802032-35-5', 'MET88', 'Mildronate,Meldonium', '3-[(trimethylazaniumyl)amino]propanoate', '73H7UDN6EC', 'Meldonium (INN)', '3-(2,2,2-trimethylhydrazin-2-ium-1-yl)propanoate', 'Mildonate', 'UNII-73H7UDN6EC', 'BRN 3938272', 'CCRIS 8536', '2-(2-Carboxyethyl)-1,1,1-trimethylhydrazinium hydroxide inner salt', '3-[(trimethylammonio)amino]propanoate', 'MELDONIUM [MART.]', 'MELDONIUM [WHO-DD]', 'Meldonium;MET-88;Quaterin', 'AMY530', 'SCHEMBL1282002', 'CHEMBL2104708', 'DTXSID10997497', 'CHEBI:131843', 'BCP04503', 'HY-B1836', 'BDBM50007906', 'AKOS002793781', 'Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, hydroxide, inner salt', 'AC-2090', 'CCG-358183', 'DB13723', 'NCGC00164538-01', 'AS-70972', 'CS-0013905', 'FT-0645227', 'FT-0688222', 'NS00124525', '3-(2,2,2-trimethyldiazan-2-iumyl)propanoate', 'Meldonium dihydrate, >=98% (HPLC), powder', 'D10504', '3-(1,1,1-trimethylhydrazinium-2-yl)propanoate', 'EN300-1265398', 'A838620', 'Q-201406', 'Q4289752', 'F0001-1930', 'Z1198155653', 'Meldonium dihydrate, European Pharmacopoeia (EP) Reference Standard', 'Mildronate dihydrate', '86426-17-7', 'Meldonium dihydrate', 'Mildronate (dihydrate)', '3-(2,2,2-Trimethylhydrazinium)propionate dihydrate', 'Meldonium dihydrate [WHO-DD]', 'MET-88', 'UNII-22DC15W645', '3-(2,2,2-trimethyldiazan-2-iumyl)propanoate dihydrate', '22DC15W645', 'Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt, dihydrate', '3-(1,1,1-trimethylhydrazin-1-ium-2-yl)propanoate dihydrate', '1,1,1-Trimethyl-2-(2-carboxyethyl)hydrazine zwitterion dihydrate', '3-[(trimethylazaniumyl)amino]propanoate;dihydrate', 'Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt, hydrate (1:2)', 'Meldonium (dihydrate); MET-88 (dihydrate); Quaterin (dihydrate)', 'Meldonium hydrate', 'SCHEMBL1281691', 'C6H18N2O4', 'HY-B1836A', 'Q-4224-IOS', 'MFCD13461779', 'AKOS026677140', 'DS-10875', 'MELDONIUM DIHYDRATE [EP MONOGRAPH]', 'CS-0013906', 'EN300-239560', 'F82069', 'Q27253644', 'F2173-0055', 'Meldonium dihydrate;MET-88 dihydrate;Quaterin dihydrate', '3-(2,2,2-TRIMETHYLHYDRAZIN-2-IUM-1-YL)PROPANOATE DIHYDRATE', 'Mildronate', 'Mildronate (dihydrate)', '86426-17-7']	146.105528	-1.6627999999999978	positive	mcedrug	pluskal_fda_drugs_5006_A7_id
SIXLXDIJGIWWFU-UHFFFAOYSA-N	SIXLXDIJGIWWFU	Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O	Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O	Pyrithioxin	"['Pyrithioxin', 'PYRITINOL', '1098-97-1', 'Pyrithioxine', 'Encefabol', 'Pyridoxine disulfide', 'Bonifen', 'Piritinol', 'Bonol', 'Epocan', 'Vitamin B6 disulfide', 'Dipyridoxolyldisulfide', 'Biocefalin', 'Pyridoxine-5-disulfide', 'Pyrithioxine [JAN]', ""5,5'-(Disulfanediylbis(methylene))bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)"", 'AK5Q5FZH2R', 'NSC-759229', 'Pyritinol (INN)', ""4-Pyridinemethanol, 3,3'-[dithiobis(methylene)]bis[5-hydroxy-6-methyl-"", 'Pyrithioxine (JAN)', 'Pyritioxine', 'PYRITINOL [INN]', 'Piritinolo [DCIT]', 'Piritinolo', 'Pyritinolum', 'Piritinol [INN-Spanish]', 'Pyritinolum [INN-Latin]', ""4-Pyridinemethanol, 3,3'-(dithiobis(methylene))bis(5-hydroxy-6-methyl-"", ""5,5'-[Dithiobis(methylene)]bis[4-(hydroxymethyl)-2-methylpyridin-3-ol]"", 'Pyritinol [INN:BAN:DCF]', 'NCGC00166140-01', 'EINECS 214-150-1', 'UNII-AK5Q5FZH2R', '5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol', 'PYRITINOL [MI]', 'PYRITINOL, Pyrithioxin', ""3,3'-(Dithiobis(methylene))bis(5-hydroxy-6-methyl-4-pyridinemethanol)"", ""4-Pyridinemethanol, 3,3'-(dithiodimethylene)bis(5-hydroxy-6-methyl-"", 'PYRITINOL [WHO-DD]', 'MLS004712044', 'SCHEMBL150551', 'CHEMBL488093', 'Pyrithioxin, analytical standard', 'DTXSID3048362', 'CHEBI:135554', 'HMS3264M15', 'HMS3886M13', 'Pharmakon1600-01505762', 'HY-B0910', ""3,3'-(Dithiodimethylene)bis(5-hydroxy-6-methyl-4-pyridinemethanol)"", 'MFCD00151477', 'NSC759229', 's5141', ""5,5'-Disulfanediylbis(methylene)bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)"", 'AKOS005066380', 'CCG-213980', 'DB13084', 'NSC 759229', '5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methyl-pyridin-3-ol', 'AC-12193', 'AS-13595', 'SMR001550535', 'SBI-0207045.P001', 'NS00010168', 'P2250', 'C71346', 'D02160', 'AB00375835_02', 'A802103', 'Q416361', 'SR-01000872772', 'SR-01000872772-1', 'W-108702', 'BRD-K82181219-001-01-9', 'Bis(4-hydroxymethyl-5-hydroxy-6-methyl-3-pyridylmethyl)disulfide', ""5,5'-(dithiodimethylene) bis[3-hydroxy-4-hydroxymethyl-2-methylpyridine]"", ""5,5'-(dithiodimethylene)bis[3-hydroxy-4-hydroxymethyl-2-methylpyridine]"", ""5,5'-[Disulfanediylbis(methylene)]bis[4-(hydroxymethyl)-2-methyl-3-pyridinol]"", '4-(hydroxymethyl)-5-[[[4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methyldisulfanyl]methyl]-2-methyl-pyridin-3-ol', '5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinol', 'Pyrithioxin (dihydrochloride)', '10049-83-9', 'Pyrithioxin', 'Pyrithioxin (dihydrochloride)', '10049-83-9']"	368.086449	1.3177599999999994	both	mcedrug	pluskal_fda_drugs_5006_A7_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'Gastrodenol', '57644-54-9', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, bismuth(3+) potassium salt(2:1:3)', 'SCHEMBL237099', 'citric acid', 'Gastrodenol', '57644-54-9']	192.027003	-1.2484999999999995	both	mcedrug	pluskal_fda_drugs_5006_A7_id
WHUUTDBJXJRKMK-VKHMYHEASA-N	WHUUTDBJXJRKMK	NC(CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O	L-glutamic acid	['L-glutamic acid', 'GLUTAMIC ACID', '56-86-0', '(2S)-2-Aminopentanedioic acid', 'L-glutamate', '(S)-2-Aminopentanedioic acid', 'Glutamidex', 'Glutaminol', 'H-Glu-OH', 'glutacid', 'Aciglut', 'Glutamicol', 'Glutaton', 'L-Glutaminic acid', '(S)-Glutamic acid', 'glutaminic acid', 'Glusate', 'L-glu', 'Acidum glutamicum', 'D-Glutamiensuur', 'L-(+)-glutamic acid', 'alpha-aminoglutaric acid', 'Glutamic acid, L-', '(S)-(+)-Glutamic acid', 'Acido glutamico', 'Acide glutamique', 'Acidum glutaminicum', '1-Aminopropane-1,3-dicarboxylic acid', 'FEMA No. 3285', '25513-46-6', 'Glutamic acid (H-3)', 'alpha-Glutamic acid', 'glut', 'glutamate', 'L-alpha-Aminoglutaric acid', 'L(+)-Glutamic acid', 'Glutamic acid, (S)-', 'CCRIS 7314', '2-Aminoglutaric acid', 'Pentanedioic acid, 2-amino-, (S)-', 'glu', 'AI3-18472', 'Acide glutamique [INN-French]', 'Acido glutamico [INN-Spanish]', 'Acidum glutamicum [INN-Latin]', 'EPA Pesticide Chemical Code 374350', 'NSC 143503', 'Glutamic Acid (L-glutamic acid)', '2-Aminopentanedioic acid, (S)-', 'L-2-Aminoglutaric acid', 'aminoglutaric acid', 'EINECS 200-293-7', 'UNII-3KX376GY7L', 'Glutamic acid (VAN)', '3KX376GY7L', 'INS NO.620', 'DTXSID5020659', 'Glutaminic acid (VAN)', 'CHEBI:16015', 'Gamma-L-Glutamic Acid', 'INS-620', 'Glutamate, L-', 'MFCD00002634', 'Glutamic Acid [USAN:INN]', 'C5H9NO4', 'NSC-143503', 'L-2-amino-pentanedioic acid', 'E620', 'DTXCID30659', 'alpha-Aminoglutaric acid (VAN)', 'HSDB 490', 'E 620', 'E-620', 'EC 200-293-7', 'NCGC00024502-03', 'a-Glutamic acid', '(S)-2-AMINO-1,5-PENTANEDIOIC ACID', 'L-Glutamic acid-13C5', 'a-Aminoglutaric acid', 'Acide glutamique (INN-French)', 'Acido glutamico (INN-Spanish)', 'Acidum glutamicum (INN-Latin)', 'GLUTAMIC ACID (USP-RS)', 'GLUTAMIC ACID [USP-RS]', 'L-a-Aminoglutaric acid', 'L-Glutamic acid-13C5,15N', 'GLUTAMIC ACID (EP MONOGRAPH)', 'GLUTAMIC ACID [EP MONOGRAPH]', 'L-Glutaminsaeure', 'L-Acido glutamico', '.alpha.-Glutamic acid', 'Polyglutamic acid(PGA)', '6899-05-4', 'glt', '2-Amino-pentanedioic acid', '2-aminopentanedioate', '1-amino-propane-1,3-dicarboxylic acid', 'GLUTAMIC ACID [USAN]', 'L-Glutamic acid (9CI)', 'aminoglutarate', 'alpha-Glutamate', 'a-Glutamate', 'L-gluatmate', 'a-Aminoglutarate', 'L-glutamic-acid', 'NSC143503', 'L-Glutamic adid', '2-Aminoglutarate', '1ftj', '1xff', '(S)-glutamate', 'L-a-Aminoglutarate', 'alpha-Aminoglutarate', 'GGL', '(L)-glutamic acid', 'H-Glu', 'L-Glutamic,(S)', 'L-(+)-Glutamate', '55443-55-5', 'L-alpha-Aminoglutarate', 'Glutamic acid (USP)', 'Tocris-0218', '[3h]-l-glutamic acid', '1ii5', '(+)-L-Glutamic acid', '(S)-(+)-Glutamate', '(S)-Glu', 'L-[14C(U)]glutamate', '(S)-2-Aminopentanedioate', 'Biomol-NT_000170', 'GLUTAMIC ACID [MI]', 'L-Glutamic acid (JP17)', 'SCHEMBL2202', 'GLUTAMIC ACID [INN]', 'L-Glutamic acid, 98.5%', 'Lopac0_000529', 'S)-2-Aminopentanedioic acid', 'GLUTAMIC ACID [INCI]', 'GLUTAMIC ACID [VANDF]', 'L-GLUTAMIC ACID [FCC]', 'L-GLUTAMIC ACID [JAN]', 'BPBio1_001132', 'CHEMBL575060', 'GTPL1369', 'GLUTAMIC ACID [WHO-DD]', 'L-GLUTAMIC ACID [FHFI]', 'L-Glutamic acid, 99%, FCC', 'BDBM17657', 'CHEBI:53374', '1-Aminopropane-1,3-dicarboxylate', 'Glutamic acid, L- (7CI,8CI)', 'L (+)-glutamic acid, alpha-form', '1-amino-propane-1,3-dicarboxylate', '138-16-9', 'L-Glutamic acid, non-animal source', 'Pentanedioic acid, 2-amino-, (S)', 'Tox21_113053', 'HB0383', 'HSCI1_000269', 'PDSP1_000128', 'PDSP1_001539', 'PDSP2_000127', 'PDSP2_001523', 's6266', 'AKOS006238837', 'AKOS015854087', 'AM81690', 'CCG-204619', 'DB00142', 'SDCCGSBI-0050512.P002', 'CAS-56-86-0', 'ALANINE IMPURITY B [EP IMPURITY]', 'NCGC00024502-01', 'NCGC00024502-02', 'NCGC00024502-04', 'NCGC00024502-07', '(2S)-2-aminopentanedioic acid;H-Glu-OH', 'AC-11294', 'DS-13284', 'HY-14608', '(S)-1-Aminopropane-1,3-dicarboxylic acid', '(S)-1-Aminopropane-1,3-dicarboxylic  acid', 'CS-0003473', 'G0059', 'NS00095129', 'EN300-52632', 'L-Glutamic acid, BioUltra, >=99.5% (NT)', 'L-Glutamic acid, tested according to Ph.Eur.', 'C00025', 'D00007', 'L-Glutamic acid, NIST(R)RM 8573, USGS40', 'LYSINE ACETATE IMPURITY B [EP IMPURITY]', 'M02979', 'M03872', 'L-Glutamic acid, JIS special grade, >=99.0%', 'L-Glutamic acid, NIST(R) RM 8574, USGS41', 'A831210', 'SR-01000597730', 'J-502415', 'L-Glutamic acid, ReagentPlus(R), >=99% (HPLC)', 'L-Glutamic acid, Vetec(TM) reagent grade, >=99%', 'SR-01000597730-1', 'L-Glutamic acid, >=99%, FCC, natural sourced, FG', 'Q26995161', 'F8889-8668', 'Z756440052', '27322E29-9696-49C1-B541-86BEF72DE2F3', 'Glutamic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Glutamic acid, certified reference material, TraceCERT(R)', 'Glutamic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Glutamic acid, from non-animal source, meets EP testing specifications, suitable for cell culture, 98.5-100.5%', 'L-glutamic acid', 'L-Glutamic acid', '56-86-0']	147.053158	-0.7368999999999997	both	mcedrug	pluskal_fda_drugs_5006_A8_id
ZQDWXGKKHFNSQK-UHFFFAOYSA-N	ZQDWXGKKHFNSQK	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	hydroxyzine	"['hydroxyzine', '68-88-2', 'Hydroxizine', 'Hydroxyzin', 'Hydroxine', 'Hydroxycine', 'Tranquizine', 'Ataraxoid', 'Hychotine', 'Hydroxizinum', 'Tran-Q', 'Atarazoid', 'Neurozina', 'Nevrolaks', 'Traquizine', 'Atazina', 'Deinait', 'Pamazone', 'Placidol', 'Plaxidol', 'Vistaril', 'Atara', 'Atarox', 'Aterax', 'neo-Calma', 'Atarax', 'Idrossizina', 'Parenteral', 'Paxistil', 'Vesparaz-Wirkstoff', 'Atarax base', 'Hydroxyzinum', 'Hidroxizina', 'Hydroksyzyny', 'Hydroxyzyne', 'Idrossizina [DCIT]', 'Hydroksyzyny [Polish]', 'Hydroxyzine base', 'Hydroxyzinum [INN-Latin]', 'Hidroxizina [INN-Spanish]', 'UCB 492', 'U.C.B 4492', 'NP 212', 'Hydroxyzine free base', 'Hydroxyzine hydrochloride', 'UCB 4492', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanol', 'U.CB 4492', 'NSC 169188', 'NSC-169188', 'HSDB 3098', ""N-(4-Chlorobenzhydryl)-N'-(hydroxyethoxyethyl)piperazine"", 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-', 'EINECS 200-693-1', '1-(p-Chlorobenzhydryl)-4-(2-(2-hydroxyethoxy)ethyl)diethylenediamine', 'UNII-30S50YM8OG', 'Hydroxyzine (INN)', 'BRN 0321392', '30S50YM8OG', 'CHEBI:5818', '1-(p-Chlorobenzhydryl)-4-(2-(2-hydroxyethoxy)ethyl)piperazine', 'DTXSID8023137', '1-(p-Chlorodiphenylmethyl)-4-(2-(2-hydroxyethoxy)ethyl)piperazine', 'U.c.b-4492', ""N-(4-Chlorobenzhydryl)-N'-(hydroxyethyloxyethyl)piperazine"", 'NSC169188', 'CHEMBL896', '1-(p-Chloro-alpha-phenylbenzyl)-4-(2-hydroxyethoxyethyl)piperazine', '2-(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)ethanol', '2-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol', '(+/-)-HYDROXYZINE', '1-(p-Chloro-alpha-phenylbenzyl)-4-(2-(2-hydroxyethoxy)ethyl)piperazine', '68-88-2 (free base)', 'DTXCID203137', '2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol', '5-23-01-00462 (Beilstein Handbook Reference)', 'Ethanol, 2-(2-(4-(p-chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)-', 'Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-', '2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol', 'NCGC00018255-04', 'Vistaril Parenteral', 'HYDROXYZINE [INN]', '2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]ethanol', 'Hydroxyzinum (INN-Latin)', 'Hidroxizina (INN-Spanish)', 'Hydroxyzine [INN:BAN]', 'HYDROXYZINE (MART.)', 'HYDROXYZINE [MART.]', '1-(p-Chlorobenzhydryl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine', '1-(p-Chlorobenzhydryl)-4-[2-(2-hydroxyethoxy)ethyl]diethylenediamine', '1-(p-Chlorodiphenylmethyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine', '2-(2-(4-(p-Chloro-.alpha.-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol', '2-[2-[4-(p-Chloro-.alpha.-phenylbenzyl)-1-piperazinyl]ethoxy]ethanol', '1-(p-Chloro-.alpha.-phenylbenzyl)-4-[2-[(2-hydroxyethoxy)ethyl]piperazine', '2-(2-{4-[(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-yl}-ethoxy)-ethanol', 'Ethanol, 2-[2-[4-(p-chloro-.alpha.-phenylbenzyl)-1-piperazinyl]ethoxy]-', 'CAS-68-88-2', 'ETHANOL, 2-(2-(4-((4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)-,(+/-)-', 'Marex (TN)', 'idroxizina', '1-(p-Chloro-.alpha.-phenylbenzyl)-4-(2-((2-hydroxyethoxy)ethyl)piperazine', '2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol', 'Hydroxyzine, (R)', 'Atarax (Salt/Mix)', 'Disron (Salt/Mix)', 'Durrax (Salt/Mix)', 'MULTIPAX', 'ORGATAX', 'ULGRAX', 'Vistaril (Salt/Mix)', 'HYDROXYZINE [MI]', 'Prestwick0_000133', 'Prestwick1_000133', 'Prestwick2_000133', 'Prestwick3_000133', '2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol', 'HYDROXYZINE [HSDB]', 'HYDROXYZINE [VANDF]', 'SCHEMBL4491', 'BSPBio_000206', 'HYDROXYZINE [WHO-DD]', 'SPBio_002145', 'BPBio1_000228', 'GTPL7199', 'BDBM22875', 'N05BB01', 'ZQDWXGKKHFNSQK-UHFFFAOYSA-N', 'HMS3604B10', 'HY-B0548', 'UCB-4492', '1-(P-CHLOROBENZHYDRYL)-4-', 'Tox21_113569', 'MFCD00242772', '2-[(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethyl)oxy]ethanol', 'AKOS003334349', 'AKOS016843978', 'Tox21_113569_1', 'DB00557', '1-(P-CHLORODIPHENYLMETHYL)-4-', 'MRF-0000015', 'NCGC00018255-02', 'NCGC00018255-03', 'NCGC00018255-06', 'NCGC00021152-06', 'NCGC00089816-03', 'AS-81900', 'WLN: T6N DNTJ AYR&R D6& D2O2Q', 'AB00053485', 'FT-0670239', 'NS00002988', 'C07045', 'D08054', 'EN300-708786', 'W13117', 'AB00053485_24', 'AB00053485_25', 'L000930', 'Q421937', 'BRD-A62428732-096-02-6', 'BRD-A62428732-300-03-0', '1-(p-Chloro-?-phenylbenzyl)-4-[2-(2-hydroxyethoxy)ethyl)]piperazine', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)-piperazin-1-yl)ethoxy)ethanol', '2-(2-(4-[(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl)ethoxy)ethanol #', '(+/-)-2-(2-(4-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ETHANOL', '(+/-)-2-(2-(4-(P-CHLORO-alpha-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ETHANOL', '1-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-4-(2-((2-HYDROXYETHOXY)ETHYL))PIPERAZINE', '1-(P-CHLORO-alpha-PHENYLBENZYL)-4-(2-((2-HYDROXYETHOXY)ETHYL))PIPERAZINE', 'ETHANOL, 2-(2-(4-(4-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)-', 'ETHANOL, 2-(2-(4-(4-CHLORO-alpha-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)-', 'Hydroxyzine dihydrochloride', '2192-20-3', 'Hydroxyzine 2HCl', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanol dihydrochloride', 'Orgatrax', 'Alamon', 'Hydroxyzine Hcl', 'Durrax', 'Atranine A', 'Hydroxyzine (dihydrochloride)', 'Atarax dihydrochloride', 'Hydroxyzine-d4 2HCl', 'MFCD00058200', 'HYDROXIZINE CHLORIDE', '5AQ4KXB9U4', 'GF8H55RPZ9', '163837-38-5', 'Hydroxyzine.2HCl', 'Hydroxyzine dihydrochloride, (+)-', 'Hydroxyzine dihydrochloride, (-)-', '2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride', '2192-20-3 (2HCl)', '76755771U3', 'Arcanax', 'Neurolax', 'Vistaject', 'Vistarex', 'Vistazine', 'Disron', 'Quiess', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanol 2HCl', 'CHEBI:5819', 'Vistaril steraject', 'Hydroxyzine DiHCl', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, hydrochloride (1:2)', 'Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-,dihydrochloride', '163837-37-4', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride, (+)-', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride, (-)-', 'QYS', 'Tran-Q dihydrochloride', 'Ataraxoid dihydrochloride', 'Tranquizine dihydrochloride', 'C21H29Cl3N2O2', 'Ethanol, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, dihydrochloride', 'Vistaril (TN)', 'Prestwick_272', 'EINECS 218-586-3', 'Atarax (TN)', 'Methylfurfuryldisulfide', 'AI3-50162', 'UNII-5AQ4KXB9U4', 'UNII-GF8H55RPZ9', 'Hydroxyzine Hydrochloride,(S)', 'SCHEMBL491323', 'CHEMBL3186993', 'DTXSID2040737', 'HY-B0548A', 'HMS1568K08', 'BCP08800', 'Hydroxyzine dihydrochloride, >=98%', 'Hydroxyzine hydrochloride [USP:JAN]', 's4026', 'UNII-76755771U3', 'AKOS015846478', 'Hydroxyzine hydrochloride (JP17/USP)', 'Hydroxyzine.2HCl, 1mg/ml in Methanol', 'AC-8086', 'CCG-220133', 'HS-0097', 'HYDROXYZINE HYDROCHLORIDE [JAN]', '(+-)-2-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol dihydrochloride', '2-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)ethanol dihydrochloride', 'Dichlorhydrate de 1-p.chlorbenzhydryl-4-(2-(2-hydroxyethoxy)ethyl)piperazine [French]', 'Ethanol, 2-(2-(4-(p-chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)-, dihydrochloride', 'HYDROXYZINE DIHYDROCHLORIDE [MI]', 'HYDROXYZINE HYDROCHLORIDE [MART.]', 'HYDROXYZINE HYDROCHLORIDE [VANDF]', 'NCGC00089816-02', 'Ethanol, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride, (+-)-', 'HYDROXYZINE HYDROCHLORIDE [USP-RS]', 'HYDROXYZINE HYDROCHLORIDE [WHO-DD]', 'NS00076231', 'SW196577-3', 'VU0239818-5', 'D00672', 'HYDROXYZINE HYDROCHLORIDE [EP MONOGRAPH]', 'HYDROXYZINE HYDROCHLORIDE [ORANGE BOOK]', 'O10449', 'HYDROXYZINE HYDROCHLORIDE [USP MONOGRAPH]', 'A815756', 'SR-01000003137', 'SR-01000003137-2', 'W-107513', 'Q27106898', 'Z2680630178', 'Hydroxyzine Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Hydroxyzine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(+/-)-2-(2-{4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl}ethoxy)ethanol hydrochloride', '1-(P-CHLOROBENZHYDRYL)-4-(2-(2-HYDROXYETHOXY)ETHYL)DIETHYLENEDIAMINE DIHYDROCHLORIDE', '2-(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethan-1-ol dihydrochloride', '2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)ethanoldihydrochloride', 'Dichlorhydrate de 1-p.chlorbenzhydryl-4-(2-(2-hydroxyethoxy)ethyl)piperazine', 'Hydroxyzine Dihydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Hydroxyzine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-2-(2-(4-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ETHANOL DIHYDROCHLORIDE', '2-(2-(4-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)ETHANOL DIHYDROCHLORIDE', 'ETHANOL, 2-(2-(4-((4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)-, DIHYDROCHLORIDE, (+/-)-', 'ETHANOL, 2-(2-(4-(P-CHLORO-.ALPHA.-PHENYLBENZYL)-1-PIPERAZINYL)ETHOXY)-, DIHYDROCHLORIDE', 'hydroxyzine', 'Hydroxyzine (dihydrochloride)', '2192-20-3']"	374.176106	2.946480000000001	positive	mcedrug	pluskal_fda_drugs_5006_A8_id
GJJFMKBJSRMPLA-DZGCQCFKSA-N	GJJFMKBJSRMPLA	CCN(CC)C(=O)C1(c2ccccc2)CC1CN	CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN	Levomilnacipran	['Levomilnacipran', '96847-54-0', '(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide', '(1S,2R)-milnacipran', 'Milnacipran, (1s,2r)-', 'UNII-UGM0326TXX', 'UGM0326TXX', 'F 2695', 'F-2695', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (1S,2R)-', 'CHEMBL99946', 'F2695', '(+)-(1S,2R)-MILNACIPRAN', '(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide', '96847-55-1', 'Levomilnacipran [USAN:INN]', 'Milnacipram', 'levomilnacipranum', 'starbld0000863', 'Levomilnacipran (USAN/INN)', 'LEVOMILNACIPRAN [INN]', 'LEVOMILNACIPRAN [USAN]', 'LEVOMILNACIPRAN [VANDF]', 'GTPL7435', 'SCHEMBL1414867', 'LEVOMILNACIPRAN [WHO-DD]', 'CHEBI:136040', 'GJJFMKBJSRMPLA-DZGCQCFKSA-N', 'DTXSID701025167', 'BDBM50032379', 'DB08918', 'f2-695', 'NS00068053', 'D10072', 'EN300-19809925', 'Q6535779', '(1S,2R)-2-Aminomethyl-1-phenyl-cyclopropanecarboxylic acid diethylamide', '175131-60-9', 'LEVOMILNACIPRAN HYDROCHLORIDE', 'Milnacipran hydrochloride', '(1S-cis)-Milnacipran Hydrochloride', 'F 2695 hydrochloride', 'Fetzima', '101152-94-7', 'F2695 HYDROCHLORIDE', 'UNII-371U2ZK31U', 'Milnacipran ((1S-cis) hydrochloride)', '371U2ZK31U', 'Milnacipran (1S-cis) hydrochloride', '(1S,2R)-Milnacipran Hydrochloride', 'Levomilnacipran hydrochloride [USAN]', 'Levomilnacipran HCl', 'F-2695 HYDROCHLORIDE', '(1S,2R)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide Hydrochloride', 'Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, hydrochloride (1:1), (1S,2R)-', 'MILNACIPRAN HYDROCHLORIDE, (1S,2R)-', '(1S-cis)-Milnacipran HCl', '(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide hydrochloride', '(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydrochloride', 'Levomilnacipran hydrochloride (USAN)', '(1R,2S)-rel-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide monohydrochloride', 'Midalcipran hydrochloride', 'rac-Milnacipran Hydrochloride', 'Joncia', 'MFCD00901293', 'L-Milnacipran HCl', 'Fetzima (TN)', 'TN-912', 'SCHEMBL1148742', 'CHEMBL2105732', 'HY-B0168B', 'DTXSID801026201', 'AMY10333', 'MFCD18433402', 's5693', 'AKOS025311514', 'CCG-231710', 'CS-4972', 'AS-12868', 'M2133', 'LEVOMILNACIPRAN HYDROCHLORIDE [WHO-DD]', 'C13985', 'C73344', 'D10133', 'F-2207', 'EN300-7376248', 'A899431', 'LEVOMILNACIPRAN HYDROCHLORIDE [ORANGE BOOK]', 'Q27256611', 'Milnacipran Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'Levomilnacipran', 'Milnacipran ((1S-cis) hydrochloride)', '175131-60-9']	246.173213	1.7166899999999998	positive	mcedrug	pluskal_fda_drugs_5006_A8_id
HSENQVAPRRWYDF-UHFFFAOYSA-N	HSENQVAPRRWYDF	O=C(O)c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c(O)c(Br)cc12	O=C(O)c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c(O)c(Br)cc12	merbromin	['merbromin', '[2,7-dibromo-9-(2-carboxyphenyl)-6-hydroxy-3-oxo-3H-xanthen-5-yl](hydroxy)mercury', 'Spectrum_000510', 'Prestwick0_000787', 'Prestwick1_000787', 'Prestwick2_000787', 'Spectrum2_000633', 'Spectrum3_000274', 'Spectrum4_000400', 'Spectrum5_001620', 'BSPBio_001748', 'KBioGR_000959', 'KBioSS_000990', 'DivK1c_000415', 'SPBio_000626', 'SPBio_002833', 'CHEBI:90221', 'KBio1_000415', 'KBio2_000990', 'KBio2_003558', 'KBio2_006126', 'KBio3_001248', 'NINDS_000415', 'DTXSID601015070', 'IDI1_000415', '4386-92-9', '[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydrate', '[2,7-Dibromo-9-(2-carboxyphenyl)-6-hydroxy-3-oxo-3H-xanthen-4-yl](hydroxy)mercury', '129-16-8', 'merbromin', 'Merbromin', '129-16-8']	688.852316	4.665700000000002	missing	mcedrug	pluskal_fda_drugs_5006_A8_id
JUZNIMUFDBIJCM-ANEDZVCMSA-N	JUZNIMUFDBIJCM	CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)Nc4cccc(C(=O)O)c4)C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12	Ertapenem	"['Ertapenem', '153832-46-3', 'Invanz', 'Ertapenem [INN]', '(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'UNII-G32F6EID2H', 'G32F6EID2H', 'Ertapenem (INN)', 'HSDB 8020', 'CHEBI:404903', 'Invanz (TN)', ""(1R,5S,6S,8R,2'S,4'S)-2-(2-(3-carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid"", 'DTXSID50165456', 'MK-0826', 'ertapenem hydrochloride', '(4R,5S,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '(4R,5S,6S)-3-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-(((3-carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4R-(3(3S*,5S*),4alpha,5beta,6beta(R*)))-', '(4R,5S,6S)-3-(((3S,5S)-5-((M-CARBOXYPHENYL)CARBAMOYL)-3-PYRROLIDINYL)THIO)-6-((1R)-1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID', '(4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid', 'MK-826', 'MK 0826', 'Ertapenem [INN:BAN]', 'ertapenemum', 'Ertapenem?', 'L-749345', '(4R,5S,6S)-3-(((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-yl)sulfanyl)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid', '(4R,5S,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo(3.2.0)hept-2-ene-2-carboxylic acid', 'ERTAPENEM [MI]', 'ERTAPENEM [VANDF]', 'ERTAPENEM [WHO-DD]', 'CHEMBL1359', 'SCHEMBL34454', 'DTXCID0087947', 'GTPL10906', 'J01DH03', 'JUZNIMUFDBIJCM-ANEDZVCMSA-N', 'EX-A5317', 'HY-A0294', 'MK0826', 'AKOS015895077', 'AC-6814', 'DB00303', 'NCGC00387409-02', '(4R,5R,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-(((3-carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl-4-methyl-7-oxo-, (4R,5S,6S)-', 'AS-83484', 'CS-0020179', 'NS00006103', 'C90412', 'D07908', 'EN300-22104207', 'Q553220', '1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-(((3- carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1- hydroxyethyl-4-methyl-7-oxo-, (4R,5S,6S)-', '1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 3-((5-(((3-CARBOXYPHENYL)AMINO)CARBONYL)-3-PYRROLIDINYL)THIO)-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-, (4R-(3(3S*,5S*), 4.ALPHA.,5.BETA.,6.BETA.(R*)))-', '1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 3-((5-(((3-CARBOXYPHENYL)AMINO)CARBONYL)-3-PYRROLIDINYL)THIO)-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-, (4R-(3(3S*,5S*), 4alpha,5beta,6beta(R*)))-', 'Ertapenem sodium', '153773-82-1', 'Ertapenem', 'Ertapenem sodium', '153773-82-1']"	475.141321	0.5053800000000008	positive	mcedrug	pluskal_fda_drugs_5006_A8_id
MPBVHIBUJCELCL-UHFFFAOYSA-N	MPBVHIBUJCELCL	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	Ibandronic Acid	"['Ibandronic Acid', 'Ibandronate', '114084-78-5', 'Bondronat', 'Bonviva', 'Boniva', 'Bondenza', 'Acid ibandronico', 'Ibandronic Acid Teva', 'Iasibon', 'Ibandronic Acid Accord', 'Ibandronic Acid Sandoz', '(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid', '{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid', '[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid', 'UNII-UMD7G2653W', 'UMD7G2653W', 'Ibandronic acid (INN)', '(1-Hydroxy-3-(methylpentylamino)propylidene)diphosphonic acid', 'CHEMBL997', 'NSC-722623', 'DTXSID5048340', 'Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-', 'Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-', 'NSC 722623', 'BFQ', 'IBANDRONIC ACID [INN]', 'Ibandronic acid [INN:BAN]', 'IBANDRONIC ACID (MART.)', 'IBANDRONIC ACID [MART.]', 'Bisphosphonate 2', ""Phosphonic acid, P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-"", '[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphono-propyl]phosphonic acid', 'SR-05000001496', 'R484', 'C9H23NO7P2', 'acide ibandronique', 'acidum ibandronicum', '1-hydroxy-3-(methylpentylamino)propylidene bisphosphonic acid', '[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID', 'IBANDRONATE [VANDF]', 'SCHEMBL9183', 'IBANDRONIC ACID [MI]', 'BPH 24', 'GTPL3059', 'JMC515594 Compound 53', 'DTXCID6028315', 'BDBM12577', 'HY-B0515A', 'IBANDRONIC ACID [WHO-DD]', 'M05BA06', 'MPBVHIBUJCELCL-UHFFFAOYSA-N', 'HMS2090A13', 'IBANDRONIC ACID [EMA EPAR]', 'BCP13798', 'AC-521', 'MFCD00868772', ""P,P'-[1-Hydroxy-3-(methylpentylamino)propylidene]bisphosphonic Acid"", 'AKOS015855723', 'DB00710', 'AS-12948', 'NS00014340', 'D08056', 'EN300-304883', 'AB01275485-01', 'A803131', 'Q166825', 'J-003052', 'SR-05000001496-1', 'SR-05000001496-2', 'BRD-K08681769-323-01-1', '1-hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyldiphosphonic acid', '{1-hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid)', '[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphono-propyl]phosphonic acid; sodium', 'Ibandronate sodium monohydrate', '138926-19-9', 'IBANDRONATE SODIUM', 'Ibandronate sodium hydrate', 'Ibandronate (Sodium Monohydrate)', 'Ibandronate sodium [USAN]', 'Ibandronic sodium monohydrate', 'BM-21.0955', ""Phosphonic acid, P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt, hydrate (1:1:1)"", 'Ibandronic Acid Sodium Salt', 'J12U072QL0', 'UNII-J12U072QL0', 'BM-210955', 'BM 21.0955Na.H2O', 'Ibandronate sodium (USAN)', 'NSC-759815', 'Ibandronate sodium hydrate (JAN)', 'IBANDRONATE SODIUM HYDRATE [JAN]', 'Monosodium [1-hydroxy-3-(methylpentylamino)propane-1,1-diyl]diphosphonate monohydrate', 'Sodium hydrogen(1-hydroxy-3-(methyl(pentyl)amino)-1-phosphonopropyl)phosphonate hydrate', 'Sodium trihydrogen (1-hydroxy-3-(methylpentylamino)propylidene)diphosphonate, monohydrate', 'Ibandronate monosodium monohydrate', 'IBANDRONATE SODIUM [MART.]', 'IBANDRONATE SODIUM [USP-RS]', 'RPR-102289A', 'MFCD00912167', 'MFCD07197214', 'DP-R206 COMPONENT IBANDRONATE', 'Ibandronic acid sodium salt monohydrate', 'NSC 759815', 'Destara', 'IBANDRONIC ACID (AS SODIUM IBANDRONATE)', 'Ibandronate sodium [USAN:JAN]', 'IBANDRONATE SODIUM MONOHYDRATE [EP MONOGRAPH]', 'Bondronat (TN)', ""Ibandronate Sodium Monohydrate; P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bisphosphonic acid sodium salt hydrate (1:1:1); [1-Hydroxy-3-(methylpentylamino)propylidene]bisphosphonic acid monosodium salt monohydrate; BM 21.0955Na.H2O; Ibandronate sodium monohydrate; Monosodium ibandronate monohydrate"", ""PHOSPHONIC ACID, P,P'-(1-HYDROXY-3-(METHYLPENTYLAMINO)PROPYLIDENE)BIS-, SODIUM SALT, HYDRATE (1:1:1)"", 'Bonviva (TN)', 'Boniva (TN)', 'CT-064', 'Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-, monosodium salt, monohydrate', 'Ibandronatesodiummonohydrate', 'SCHEMBL1120210', 'CHEMBL3989569', 'DTXSID00930252', 'Ibandronate sodium salt monohydrate', 'BCP34266', 'HY-B0515', 'RG-484', 'Ibandronate sodium monohydrate- Bio-X', 'AKOS015994672', 'AKOS025392160', 'CCG-213317', 'KS-1071', 'IBANDRONATE SODIUM [ORANGE BOOK]', 'sodium hydrate hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate', 'BM 21.0955 NA H20', 'BI164527', 'BM-21.0955 monosodium salt monohydrate', 'Ro-200-5450', 'SY067147', 'Ibandronic acid monosodium salt monohydrate', 'BM 21.0955 . Na . H2O', 'R-484', 'BM-210955; RPR-102289A', 'C72551', 'D04486', 'EN300-119513', 'IBANDRONATE MONOSODIUM MONOHYDRATE [WHO-DD]', 'IBANDRONIC ACID SODIUM SALT MONOHYDRATE [MI]', 'J-007198', 'Q27281013', 'Z1521553718', '(1-Hydroxy-3-(methylpentylamino)propylidene)bisphosphonic acid sodium hydrate', 'sodium hydrogen (1-hydroxy-3-(methyl(pentyl)amino)-1-phosphonopropyl)phosphonate hydrate', 'sodium hydrogen-1-hydroxy-3-(methyl(pentyl)amino)-1-phosphonopropylphosphonate hydrate', 'Sodium Trihydrogen [1-Hydroxy-3-(methylpenthylamino)propylidene]diphosphonate Monohydrate', 'Hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinic acid sodium salt monohydrate', 'Sodium hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate--water (1/1/1)', 'Ibandronic Acid', 'Ibandronate (Sodium Monohydrate)', '138926-19-9']"	319.094975	0.4999999999999996	both	mcedrug	pluskal_fda_drugs_5006_A8_id
KZSNJWFQEVHDMF-BYPYZUCNSA-N	KZSNJWFQEVHDMF	CC(C)C(N)C(=O)O	CC(C)[C@H](N)C(=O)O	L-valine	['L-valine', 'valine', '72-18-4', '(S)-Valine', 'H-Val-OH', '(S)-2-Amino-3-methylbutanoic acid', '(2S)-2-amino-3-methylbutanoic acid', '2-Amino-3-methylbutyric acid', '(S)-2-Amino-3-methylbutyric acid', 'L-alpha-Amino-beta-methylbutyric acid', 'Valinum [Latin]', 'Valina [Spanish]', 'valina', 'Valine (VAN)', 'Valinum', 'Butanoic acid, 2-amino-3-methyl-', 'Valine [USAN:INN]', 'L-valin', 'VALINE, L-', 'L(+)-alpha-Aminoisovaleric acid', '(S)-alpha-Amino-beta-methylbutyric acid', 'Butanoic acid, 2-amino-3-methyl-, (S)-', 'NSC 76038', '2-Amino-3-methylbutyric acid, (S)-', '2-Amino-3-methylbutanoic acid, (S)-', 'val', 'CHEBI:16414', 'UNII-HG18B9YRS7', 'EINECS 200-773-6', 'HG18B9YRS7', 'NSC-76038', '(L)-valine', '2-Amino-3-methylbutanoic acid (VAN)', 'Valine (L-Valine)', 'HSDB 7800', 'L-2-Amino-3-methylbutanoic acid', 'l-(+)-alpha-Aminoisovaleric acid', 'L-2-Aminoisovaleric Acid', 'MFCD00064220', '7004-03-7', '(S)-alpha-Aminoisovaleric acid', 'Valinum (Latin)', 'DTXSID40883233', 'EC 200-773-6', 'VALINE (II)', 'VALINE [II]', 'L-Val', 'VALINE (MART.)', 'VALINE [MART.]', 'valin', '2-aminoisovaleric acid', 'Hval', 'VALINE (EP MONOGRAPH)', 'VALINE [EP MONOGRAPH]', 'VALINE (USP MONOGRAPH)', 'VALINE [USP MONOGRAPH]', '(2S)-2-amino-3-methylbutanoate', 'alpha-aminoisovaleric acid', '2-Amino-3-methyl-butyric acid', '2-amino-3-methylbutanoate', 'Racemic valine', 'L-(+)-a-Aminoisovaleric acid', 's-valin', 'L-(+)-.alpha.-Aminoisovaleric acid', 'L-a-Amino-b-methylbutyric acid', '3h-l-valine', '(S)-a-Amino-b-methylbutyric acid', 'L-Valine;', 'L-Valine, FCC', 'Valine (USP)', '(+)-valine', 'L-Valine,(S)', '1t4s', 'L-Valine (JP17)', 'L-Valine, 99%', 'VALINE [VANDF]', 'VALINE [HSDB]', 'VALINE [INCI]', 'VALINE [USAN]', '(S)-Val', 'L-Val-4', 'L-VAL-OH', 'VALINE [INN]', 'VALINE [WHO-DD]', 'VALINE [MI]', '2-Amino-3-methylbutyrate', 'L-VALINE [FCC]', 'L-VALINE [JAN]', 'bmse000052', 'bmse000811', 'bmse000860', 'L-(+)-a-Aminoisovalerate', 'L-a-Amino-b-methylbutyrate', 'SCHEMBL8516', '(S)-A-Aminoisovaleric acid', 'L-VALINE [USP-RS]', '(S)-?-Aminoisovaleric acid', '2-Aminoisovaleric acid,(S)', 'CHEMBL43068', '(S)-a-Amino-b-methylbutyrate', 'L-(+)-alpha-Aminoisovalerate', 'L-iso-C3H7CH(NH2)COOH', 'GTPL4794', '(S)-2-Amino-3-methylbutyrate', '(S)-2-Amino-3-methylbutanoate', 'L-alpha-Amino-beta-methylbutyrate', '(S)-2-amino-3-methyl-Butanoate', 'DTXCID201022782', 'Pharmakon1600-01301009', 'HY-N0717', '(S)-alpha-Amino-beta-methylbutyrate', '(S)-2-amino-3-methyl-butyric acid', 'BDBM50463208', 'NSC760111', 's5628', '(S)-2-amino-3-methyl-Butanoic acid', 'L-Valine, 98.5-101.5%', 'AKOS015841564', 'AM82363', 'CCG-266067', 'CS-W020706', 'DB00161', 'L-Valine, 99%, natural, FCC, FG', 'NSC-760111', 'NCGC00344520-01', 'AS-12787', 'L-Valine, BioUltra, >=99.5% (NT)', 'L-Valine, SAJ special grade, >=98.5%', 'L-Valine, reagent grade, >=98% (HPLC)', 'V0014', 'EN300-52625', 'L-Valine, Vetec(TM) reagent grade, >=98%', 'C00183', 'D00039', 'L-Valine, Cell Culture Reagent (H-L-Val-OH)', 'LYSINE ACETATE IMPURITY D [EP IMPURITY]', 'M02950', 'V-1800', '(S)-(+)-2-AMINO-3-METHYLBUTYRIC ACID', 'Q483752', 'Q-100919', 'L-Valine, certified reference material, TraceCERT(R)', 'F8889-8698', 'Valine, European Pharmacopoeia (EP) Reference Standard', 'Z756430564', '1B39571B-0AE8-4A9A-AE80-4B898D11A981', 'L-Valine, dimer, meets the analytical specifications of USP', 'L-Valine, United States Pharmacopeia (USP) Reference Standard', 'L-Valine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s', 'L-Valine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-valine', 'L-Valine', '72-18-4']	117.078979	0.0543	positive	mcedrug	pluskal_fda_drugs_5006_A8_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', '6080-58-6', 'Lithium citrate', 'Trilithium citrate tetrahydrate', 'LITHIUM CITRATE TETRAHYDRATE', 'Lithium citrate tribasic tetrahydrate', 'Lithonate s', 'Lithium citrate [USP]', '5Z6E9K79YV', 'CHEBI:64754', 'trilithium;2-hydroxypropane-1,2,3-tricarboxylate;tetrahydrate', 'Litarex', 'Citric acid (trilithium salt tetrahydrate)', 'Citric acid trilithium salt tetrahydrate', 'lithium 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate', 'Lithium citrate (USP)', 'NSC-758700', 'Lithium (as citrate)', 'Lithium citrate tribasic tetrahydrate;Trilithium citrate tetrahydrate', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-trilithium salt tetrahydrate', 'LITHIUM CITRATE [MART.]', 'LITHIUM CITRATE [EP MONOGRAPH]', 'LITHIUM CITRATE [USP MONOGRAPH]', 'UNII-5Z6E9K79YV', 'tri-lithium citrate tetrahydrate', 'Lithonate (TN)', 'Citric Acid Trilithium Tetrahydrate', 'MFCD00150030', 'LITHIUM CITRATE [VANDF]', 'CHEMBL2103738', 'LITHIUM CITRATE [WHO-DD]', 'LITHIUM CITRATE [ORANGE BOOK]', 'AKOS025310745', 'LITHIUM (AS CITRATE) [VANDF]', 'NSC 758700', 'LITHIUM CITRATE TETRAHYDRATE [MI]', 'AS-73044', 'D04749', 'F85256', 'Q27133402', 'lithium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/4)', 'trilithium(1+) 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate', 'Lithium citrate (tetrahydrate)', 'citric acid', 'Lithium citrate (tetrahydrate)', '6080-58-6']	192.027003	-1.2484999999999995	both	mcedrug	pluskal_fda_drugs_5006_A8_id
KDYFGRWQOYBRFD-UHFFFAOYSA-N	KDYFGRWQOYBRFD	O=C(O)CCC(=O)O	O=C(O)CCC(=O)O	succinic acid	['succinic acid', 'butanedioic acid', '110-15-6', 'Amber acid', 'Asuccin', 'Wormwood acid', 'Dihydrofumaric acid', 'Katasuccin', 'Bernsteinsaure', '1,2-Ethanedicarboxylic acid', 'ethylenesuccinic acid', '1,4-Butanedioic acid', 'Wormwood', 'Succinicum acidum', 'Butandisaeure', 'Acidum succinicum', 'Butanedionic acid', 'Kyselina jantarova', 'Butane diacid', 'Ethylene dicarboxylic acid', 'acide succinique', 'Bernsteinsaure [German]', 'Bernsteinsaeure', 'Kyselina jantarova [Czech]', 'HSDB 791', 'acide butanedioique', 'Ammonium succinate', 'NSC 106449', 'UNII-AB6MNQ6J6L', 'AB6MNQ6J6L', 'AI3-06297', 'EINECS 203-740-4', 'MFCD00002789', 'succ', 'NSC-106449', 'BRN 1754069', 'DTXSID6023602', 'E363', 'FEMA NO. 4719', 'CHEBI:15741', 'Butanedioic acid-13C4', 'HOOC-CH2-CH2-COOH', 'Butanedioic acid-1,4-13C2', 'DTXCID303602', 'EC 203-740-4', '4-02-00-01908 (Beilstein Handbook Reference)', 'NSC25949', '1,2 Ethanedicarboxylic Acid', 'SuccinicAcid(IndustrialGrade&FoodGrade)', 'NCGC00159372-02', 'NCGC00159372-04', 'Succinellite', 'Sal succini', 'WLN: QV2VQ', 'SUCCINIC ACID (II)', 'SUCCINIC ACID [II]', 'SIN', 'SUCCINIC ACID (MART.)', 'SUCCINIC ACID [MART.]', 'Succinic Acid; Butanedioic acid', 'Ethylene succinic acid', 'Ethanedicarboxylic acid', 'butandisaure', 'succinic-acid', 'SUCCINIC ACID (USP IMPURITY)', 'SUCCINIC ACID [USP IMPURITY]', 'succinate, 9', 'CAS-110-15-6', 'ADIPIC ACID IMPURITY B (EP IMPURITY)', 'ADIPIC ACID IMPURITY B [EP IMPURITY]', 'Succinic acid [NF]', 'Succinic acid (8CI)', '1,4 Butanedioic Acid', 'Butanedioic acid (9CI)', 'Dihydrofumarate', 'Succinicate', 'Butanedioic acid diammonium salt', '1cze', '1,4-Butanedioate', 'Succinic acid, 6', 'Succinic acid, FCC', 'Succinic Acide,(S)', '1,4-Butandioic Acid', 'Succinic acid, 99%', 'Succinic acid, natural', '4lh2', '1,2-Ethanedicarboxylate', 'suc', 'Succinic acid, ACS grade', 'bmse000183', 'bmse000968', 'CHEMBL576', 'SUCCINIC ACID [MI]', 'SUCCINIC ACID [FCC]', 'A 12084', 'SUCCINIC ACID [HSDB]', 'SUCCINIC ACID [INCI]', 'SUCCINIC ACID [VANDF]', 'GTPL3637', 'SUCCINIC ACID [USP-RS]', 'SUCCINIC ACID [WHO-DD]', 'SUCCINICUM ACIDUM [HPUS]', 'BDBM26121', 'Succinic acid (Butanedioic acid)', 'HMS3885O04', 'HY-N0420', 'STR02803', 'Tox21_111612', 'Tox21_201918', 'Tox21_303247', 'LMFA01170043', 'NSC-25949', 'NSC106449', 's3791', 'Succinic acid, >=99%, FCC, FG', 'Succinic acid, BioXtra, >=99.0%', 'AKOS000118899', 'Tox21_111612_1', 'CCG-266069', 'DB00139', 'NCGC00159372-03', 'NCGC00159372-05', 'NCGC00159372-06', 'NCGC00257092-01', 'NCGC00259467-01', 'Succinic acid, ACS reagent, >=99.0%', 'BP-21128', 'Succinic acid, ReagentPlus(R), >=99.0%', 'CS-0008946', 'FT-0652509', 'FT-0773657', 'NS00002272', 'S0100', 'Succinic acid, p.a., ACS reagent, 99.0%', 'Succinic acid, SAJ first grade, >=99.0%', 'EN300-17990', 'Succinic acid, purum p.a., >=99.0% (T)', 'Succinic acid, SAJ special grade, >=99.5%', '1,4-BUTANEDIOIC ACID  (SUCCINIC ACID)', 'C00042', 'D85169', 'Succinic acid, Vetec(TM) reagent grade, 98%', 'AB01332192-02', 'Q213050', 'SR-01000944556', 'J-002386', 'SR-01000944556-2', 'Z57127453', 'F2191-0239', '37E8FFFB-70DA-4399-B724-476BD8715EF0', 'Succinic acid, certified reference material, TraceCERT(R)', 'Succinic acid, puriss. p.a., ACS reagent, >=99.5% (T)', 'matrix substance for MALDI-MS, inverted exclamation markY99.5%(T)', 'Succinic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8', 'Succinic acid, matrix substance for MALDI-MS, >=99.5% (T), Ultra pure', 'Succinic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.0%', 'Succinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'Succinic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '26776-24-9', 'Disodium succinate', 'SODIUM SUCCINATE', '150-90-3', 'Disodium butanedioate', 'Succinic acid disodium salt', 'Butanedioic acid, disodium salt', 'FEMA No. 3277', 'Sodium succinate dibasic', 'succinate sodium', 'Sodium succinate anhydrous', 'V8ZGC8ISR3', 'C4H4Na2O4', 'Butanedioic acid disodium salt', 'Butanedioic acid, sodium salt (1:2)', 'Sodium succinate, anhydrous', 'CHEBI:63675', 'Soduxin', 'anhydrous sodium succinate', 'SODIUM SUCCINATE (MART.)', 'SODIUM SUCCINATE [MART.]', 'Jantaran sodny [Czech]', 'Jantaran sodny', 'MFCD00002790', 'Succinic acid, disodium salt', 'ANHYDROUS SODIUM SUCCINATE (USP-RS)', 'ANHYDROUS SODIUM SUCCINATE [USP-RS]', 'CCRIS 3700', 'EINECS 205-778-7', 'UNII-V8ZGC8ISR3', 'Succinic acid disodium salt anhydrous', 'sodiumsuccinate', 'sodium succinate (anhydrous)', 'Succinicaciddisodiumsalt', 'Succinic acid,sodium salt', 'disodium succinate (anh.)', 'anhydrous disodium succinate', 'SCHEMBL24440', 'Disodium succinate, >=98%', 'SODIUM SUCCINATE [MI]', 'disodium succinate (anhydrous)', 'CHEMBL3907604', 'DTXSID5059741', 'DISODIUM SUCCINATE [FHFI]', 'DISODIUM SUCCINATE [INCI]', 'SUCCINATE SODIUM [WHO-DD]', 'Succinic acid disodium salt, 99%', 'AKOS015913971', 'AKOS015960584', 'CCG-266291', 'NS00079477', 'S0105', 'EN300-113941', 'G76694', 'A884127', 'J-008755', 'Q18212116', 'Sodium succinate dibasic, purum, anhydrous, >=98.0% (NT)', 'Anhydrous Sodium Succinate, United States Pharmacopeia (USP) Reference Standard', 'succinic acid', 'Disodium succinate', '150-90-3']	118.026609	-0.0642	missing	mcedrug	pluskal_fda_drugs_5006_A9_id
INWLQCZOYSRPNW-UHFFFAOYSA-N	INWLQCZOYSRPNW	Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1	Cc1c(NC(=O)C2CCCCN2C)c(C)ccc1	mepivacaine	"['mepivacaine', '96-88-8', 'N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide', 'Carbocaine', 'DL-Mepivacaine', 'Scandicaine', 'Mepivacaina', 'Mepivacainum', 'Mepicaine', '22801-44-1', 'tevacaine', 'Mepivicaine', 'Polocaine', 'Mepivacainum [INN-Latin]', 'Mepivacaina [INN-Spanish]', 'Carboplyin Dental', ""(+-)-1-Methyl-2',6'-pipecoloxylidide"", ""1-METHYL-2',6'-PIPECOLOXYLIDIDE"", ""2',6'-Pipecoloxylidide, 1-methyl-"", 'Mepisv', 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-', 'N-Methyl-2-pipecolic acid, 2,6-xylidide', '(+/-)-Mepivacaine', 'CHEBI:6759', 'N-Methyl-2-pipecolic acid, 2,6-dimethylanilide', 'EINECS 202-543-0', 'UNII-B6E06QE59J', 'N-Methylhexahydro-2-picolinic acid, 2,6-dimethylanilide', 'Mepivacaine (INN)', 'B6E06QE59J', 'APF-135', 'DTXSID9023259', 'Mepihexal', 'Scandicane', 'S-Ropivacaine Mesylate', 'MEPIVACAINE [INN]', 'Mepivacainum (INN-Latin)', 'Mepivacaina (INN-Spanish)', 'BRN 0211230', 'Mepivacaine [INN:BAN]', '2-PIPERIDINECARBOXAMIDE, N-(2,6-DIMETHYLPHENYL)-1-METHYL-, (+/-)-', 'Carboplyin Dental (TN)', '5-22-01-00223 (Beilstein Handbook Reference)', 'Spectrum_001480', 'SpecPlus_000874', 'MEPIVACAINE [MI]', 'Spectrum2_001656', 'Spectrum3_001629', 'Spectrum4_000596', 'Spectrum5_001354', '(.+/-.)-Mepivacaine', 'Epitope ID:122686', 'MEPIVACAINE [VANDF]', 'CHEMBL1087', 'SCHEMBL25314', 'BSPBio_003297', 'KBioGR_001092', 'KBioSS_001960', 'MEPIVACAINE [WHO-DD]', 'MLS006011662', 'DivK1c_006970', 'SPBio_001811', 'DTXCID803259', 'GTPL7224', 'KBio1_001914', 'KBio2_001960', 'KBio2_004528', 'KBio2_007096', 'KBio3_002517', 'Mepivacaine, 1mg/ml in Methanol', 'N01BB03', 'HMS3886E04', 'HY-B0517', 'BDBM50417964', 'MFCD00243006', 's5392', 'AKOS015889304', 'AC-9857', 'CCG-266926', 'DB00961', 'FS-3679', 'NCGC00018284-02', 'NCGC00018284-03', 'NCGC00018284-05', 'NCGC00018284-06', 'NCGC00089774-02', 'SMR004703413', 'SBI-0052814.P002', 'CS-0009492', 'FT-0653428', 'NS00000534', ""(.+/-.)-1-Methyl-2',6'-pipecoloxylidide"", 'C07528', 'D08181', 'AB00053769_12', 'AB00053769_13', 'EN300-7359348', ""(+/-)-1-METHYL-2',6'-PIPECOLOXYLIDIDE"", 'A816361', 'A858662', 'Q416760', 'Q-100290', 'BRD-A03216249-003-02-9', 'BRD-A03216249-003-12-8', 'Z1741980843', 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide #', 'N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide', 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboximidic acid', 'N-(2 pound not6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide', 'Mepivacaine hydrochloride', '1722-62-9', 'Mepivacaine HCL', 'Optocain', 'Scandicain', 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride', 'Carbocaina', 'Scandonest Plain', 'Carbocain', 'Chlorocain', 'Sabol', 'Polocaine-Mpf', 'Arestocaine hydrochloride', 'Mepivacaine (hydrochloride)', 'Mepivacaine Monohydrochloride', 'ISOCAINE HYDROCHLORIDE', 'Carbocaine hydrochloride', 'Mepivacaine chlorhydrate', ""1-Methyl-2',6'-pipecoloxylidide hydrochloride"", 'N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide hydrochloride', ""1-Methyl-2',6'-pipecoloxylidide monohydrochloride"", 'Carbocaine monohydrochloride', 'UNII-4VFX2L7EM5', 'EINECS 217-023-9', '4VFX2L7EM5', 'NSC-758674', 'CHEBI:6760', '(+/-)-Mepivacaine hydrochloride', ""(+-)-1-Methyl-2',6'-pipecoloxylidide monohydrochloride"", '(1-Methyl-DL-piperidine-2-carboxylic acid)-2,6-dimethylanilide hydrochloride', 'Mepivicaine hydrochloride', 'MFCD00144738', '1722-62-9 (HCl)', 'MLS000028662', 'Mepivastesin', 'Scandonest', 'DTXSID4031566', 'Meaverin', ""1-Methyl-2',6'-pipecoloxylidine hydrochloride"", 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide;hydrochloride', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-, monohydrochloride', 'Mepivacaine hydrochloride [USP:JAN]', 'NSC 758674', 'NCGC00095108-01', 'Scandinibsa', 'SMR000058904', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-, hydrochloride (1:1)', 'N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride (1:1)', 'Mepivacaine hydrochloride (USP:JAN)', '2-PIPERIDINECARBOXAMIDE, N-(2,6-DIMETHYLPHENYL)-1-METHYL-, MONOHYDROCHLORIDE, (+/-)-', 'MEPIVACAINE HYDROCHLORIDE (MART.)', 'MEPIVACAINE HYDROCHLORIDE [MART.]', 'MEPIVACAINE HYDROCHLORIDE (USP-RS)', 'MEPIVACAINE HYDROCHLORIDE [USP-RS]', 'MEPIVACAINE HYDROCHLORIDE (EP MONOGRAPH)', 'MEPIVACAINE HYDROCHLORIDE (USP IMPURITY)', 'MEPIVACAINE HYDROCHLORIDE [EP MONOGRAPH]', 'MEPIVACAINE HYDROCHLORIDE [USP IMPURITY]', 'MEPIVACAINE HYDROCHLORIDE (USP MONOGRAPH)', 'MEPIVACAINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000000263', 'Mepivacaine hydrochloride [JAN]', 'Carbocaine (TN)', 'Polocaine (TN)', 'Pearson Mepivacaine', 'Iq Dental Mepivacaine', 'Scandonest 3% Plain', 'mepivacain hydrochloride', 'Scandonest plain (TN)', 'Opera_ID_1165', 'CarbocaineV Sterile Aqueous', 'SCHEMBL34245', 'MLS001074068', 'MLS001424226', 'SPECTRUM1504148', ""2',6'-Pipecoloxylidide, 1-methyl-, monohydrochloride"", 'AMY523', ""2',6'-Pipecoloxylidide, 1-methyl -, monohydrochloride"", 'CHEMBL1200440', 'DTXCID2011566', 'HY-B0517A', 'HMS1922D17', 'Pharmakon1600-01504148', 'POLOCAINE (MEPIVACAINE HCl)', 'BCP21546', 'Tox21_111424', 'CCG-39081', 'NSC758674', 's3155', 'Carbocaine-V Sterile Aqueous Solution', 'MEPIVACAINE HYDROCHLORIDE [MI]', 'AKOS015889311', 'Mepivacaine hydrochloride (JP17/USP)', 'AC-2102', 'CCG-101083', 'KS-1271', 'NC00333', '2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-, monohydrochloride, (+-)-', 'MEPIVACAINE HYDROCHLORIDE [VANDF]', 'NCGC00095108-02', 'NCGC00095108-03', 'BM162010', 'MEPIVACAINE HYDROCHLORIDE [WHO-DD]', 'CAS-1722-62-9', 'M2560', 'NS00082807', 'SW197713-3', 'MEPIVACAINE HYDROCHLORIDE [GREEN BOOK]', 'A12146', 'D00738', 'MEPIVACAINE HYDROCHLORIDE [ORANGE BOOK]', 'EN300-7386486', 'A811391', '(+/-)-Mepivacaine hydrochloride, >=98% (HPLC)', 'Q-201354', 'SR-01000000263-4', 'Q27107324', ""(+/-)-1-METHYL-2',6'-PIPECOLOXYLIDIDE MONOHYDROCHLORIDE"", 'N-(2,6-DIMETHYLPHENYL)-1-METHYLPIPERIDINE-2-CARBOXAMIDE HCL', 'Mepivacaine hydrochloride, 98.0-102.0%, meets USP testing specifications', 'Mepivacaine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(2RS)-N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide monohydrochloride', 'Mepivacaine hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'Mepivacaine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'mepivacaine', 'Mepivacaine (hydrochloride)', '1722-62-9']"	246.173213	2.23621	positive	mcedrug	pluskal_fda_drugs_5006_A9_id
KRKNYBCHXYNGOX-UHFFFAOYSA-N	KRKNYBCHXYNGOX	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C(O)CC(O)(CC(=O)O)C(=O)O	citric acid	['citric acid', '77-92-9', 'Citric acid, anhydrous', '2-hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citric acid', 'Aciletten', 'Citro', 'Citretten', 'Chemfill', 'Citric acid anhydrous', 'Hydrocerol A', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-', 'Kyselina citronova', '2-hydroxy-1,2,3-propanetricarboxylic acid', '2-Hydroxytricarballylic acid', 'Caswell No. 221C', '3-Carboxy-3-hydroxypentane-1,5-dioic acid', 'FEMA No. 2306', '2-Hydroxypropanetricarboxylic acid', 'FEMA Number 2306', 'beta-Hydroxytricarballylic acid', 'Citric acid,anhydrous', 'Citricum acidum', 'Citric acid monoglyceride', 'CCRIS 3292', 'HSDB 911', 'K-Lyte', 'EPA Pesticide Chemical Code 021801', 'Kyselina citronova [Czech]', 'K-Lyte DS', 'AI3-06286', 'NSC 30279', 'Citronensaeure', 'NSC 626579', 'Acidum citricum', 'Uro-trainer', 'BRN 0782061', 'UNII-XF417D3PSL', 'H3cit', 'EINECS 201-069-1', 'Suby G', 'XF417D3PSL', 'NSC-30279', 'NSC-626579', 'DTXSID3020332', 'CHEBI:30769', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova', 'MFCD00011669', 'NSC-112226', 'CHEMBL1261', 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]', 'E330', 'DTXCID50332', '2-hydroxy-1,2,3-propanetricarboxyic acid', '.beta.-Hydroxytricarballylic acid', 'EC 201-069-1', 'citr', '4-03-00-01272 (Beilstein Handbook Reference)', 'NSC30279', 'NSC626579', 'Citric acid, 99%', 'NCGC00090954-03', 'E 330', 'CLENPIQ COMPONENT ANHYDROUS CITRIC ACID', 'CITRATE ANION', 'ANHYDROUS CITRIC ACID COMPONENT OF CLENPIQ', 'Acidum citricum monohydrate', 'C6H8O7', 'Citralite', 'ANHYDROUS CITRIC ACID (II)', 'ANHYDROUS CITRIC ACID [II]', 'ANHYDROUS CITRIC ACID (MART.)', 'ANHYDROUS CITRIC ACID [MART.]', 'Citric acid [USAN:JAN]', 'CAS-77-92-9', '1,3-Propanetricarboxylic acid, 2-hydroxy-', 'ANHYDROUS CITRIC ACID (USP MONOGRAPH)', 'ANHYDROUS CITRIC ACID [USP MONOGRAPH]', 'CITRIC ACID, ANHYDROUS (EP IMPURITY)', 'CITRIC ACID, ANHYDROUS [EP IMPURITY]', 'CITRIC ACID, ANHYDROUS (USP IMPURITY)', 'CITRIC ACID, ANHYDROUS [USP IMPURITY]', '2-hydroxy-1,2,3-propane-tricarboxylic acid', 'B1650', 'Citraclean', 'Citronensaure', 'acido citrico', 'citric-acid', 'Citric Acid Anhydrous; 2-Hydroxypropane-1,2,3-tricarboxylic acid', 'Anhydrous citrate', '2fwp', '4aci', '4nrm', 'Citric acid, anhydrous [USP:JAN]', 'Citric Acid,(S)', '79586-22-4', 'Citric acid (8CI)', 'K-Lyte (Salt/Mix)', '1i2s', '1o4l', '1rq2', '1y4a', '2bo4', '2c4v', '2fw6', '4to8', 'Citraclean (Salt/Mix)', 'Spectrum3_001850', 'WLN: QV1XQVQ1VQ', 'beta-Hydroxytricarballylate', 'cid_311', 'K-Lyte/Cl (Salt/Mix)', 'CITRIC ACID [MI]', 'K-Lyte DS (Salt/Mix)', 'bmse000076', 'HOC(CH2COOH)2COOH', 'CITRIC ACID [FHFI]', 'CITRIC ACID [HSDB]', 'NCIStruc1_000057', 'NCIStruc2_000099', 'NCIOpen2_004062', 'NCIOpen2_004502', 'Oprea1_502996', 'BSPBio_003240', 'Citric acid anhydrous (JAN)', '134367-01-4', 'Citric Acid, anhydrous, USP', 'MLS001066346', 'CITRIC ACID [WHO-DD]', 'Citric acid, anhydrous (USP)', 'CITRICUM ACIDUM [HPUS]', 'Anhydrous citric acid (JP17)', 'GTPL2478', 'Citric acid, analytical standard', 'BDBM14672', 'Citric acid, p.a., 99.5%', 'KBio3_002740', '4o61', 'Citric acid, Electrophoresis Grade', 'HMS1787N01', 'HMS2268B04', 'Pharmakon1600-01300013', 'ANHYDROUS CITRIC ACID [JAN]', 'HY-N1428', 'STR12052', '1,2,3-Tricarboxy-2-hydroxypropane', 'Tox21_113436', 'Tox21_202405', 'Tox21_300124', 'NSC759606', 's5761', 'CITRIC ACID,ANHYDROUS [VANDF]', 'AKOS000119911', 'BETA-HYDROXY-TRICARBOXYLIC ACID', 'Citric acid, LR, anhydrous, >=99%', 'USEPA/OPP Pesticide Code: 21801', '2-hydroxy-1,2,3-propanetricarboxylate', 'ACIDUM CITRICUM [WHO-IP LATIN]', 'CS-6965', 'DB04272', '3-Carboxy-3-hydroxypentane-1,5-dioate', 'Citric acid, >=99.5%, FCC, FG', 'Citric acid, ACS reagent, >=99.5%', 'Citric Acid, anhydrous powder, A.C.S.', '2-Hydroxy-1,3-propanetricarboxylic acid', 'CITRIC ACID, ANHYDROUS [WHO-IP]', 'NCGC00090954-01', 'NCGC00090954-02', 'NCGC00090954-04', 'NCGC00090954-05', 'NCGC00090954-06', 'NCGC00254055-01', 'NCGC00259954-01', '2-hydroxypropane-1,2,3-tricarboxylicacid', 'BP-31028', 'Citric Acid, anhydrous granular, A.C.S.', 'NCI60_022579', 'SMR000471840', 'SBI-0206765.P001', 'Citric acid, SAJ first grade, >=99.5%', '2-Hydroxy-1,2,3-propane tricarboxylic acid', '2-Hydroxy-1,2,3-propanenetricarboxylic acid', 'C1949', 'Citric acid, Vetec(TM) reagent grade, 99%', 'FT-0623957', 'FT-0665073', 'FT-0728530', 'NS00007335', 'EN300-16683', 'C00158', 'D00037', 'AE-562/40806920', 'Citric acid, BioUltra, anhydrous, >=99.5% (T)', 'Q159683', 'J-520099', '1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)', '2-Hydroxy-1,2,3-propanetricarboxylic Acid, Anhydrous', 'Citric acid, certified reference material, TraceCERT(R)', 'Citric acid, meets USP testing specifications, anhydrous', 'F2191-0222', '8F5D336A-442D-434A-9FB0-E400FF74E343', 'anhydrous, ACS reagent,  inverted exclamation markY99.5%', 'Citrate standard for IC, 1000 mg/L, analytical standard', '1,2,3-PROPANETRICARBOXYLIC ACID,2-HYDROXY  (CITRIC ACID)', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION)', 'Citric acid, United States Pharmacopeia (USP) Reference Standard', 'CITRIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC]', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA)', 'Citric acid, anhydrous, cell culture tested, plant cell culture tested', 'Citric acid, anhydrous, European Pharmacopoeia (EP) Reference Standard', 'Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5%', 'CITRIC ACID (CONSTITUENT OF GARCINIA CAMBOGIA AND GARCINIA INDICA) [DSC]', 'Citric acid, Anhydrous, Pharmaceutical Secondary Standard; Certified Reference Material', '141633-96-7', 'Citric acid, meets analytical specification of Ph. Eur., BP, USP, E330, anhydrous, 99.5-100.5% (based on anhydrous substance)', 'InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12', 'FERRIC CITRATE', 'Iron(III) citrate', 'Iron citrate', 'Zerenex', '3522-50-7', '6043-74-9', 'ferrum citricum', '28633-45-6', 'Fexeric', 'ferric citrate anhydrous', 'JTT-751', 'Iron citrate, FeC6H5O7', 'Iron(III) citrate tribasic', 'Iron(III)-citrate', 'FERRICCITRATE', 'Iron (III) citrate', 'UNII-63G354M39Z', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, iron(3+) salt (1:1)', 'JTT 751', 'Iron, (hydrogen citrato(3-))-', 'KRX-0502', 'Citric acid, iron salt', 'EINECS 222-536-6', 'EINECS 249-117-0', '63G354M39Z', 'NSC 112227', 'Citric acid, iron(3+) salt (1:1)', 'Iron(III) citrate; Zerenex', 'CCRIS 6843', 'iron(iii)citrate', 'DTXSID0037657', 'Auryxia', 'iron(3+) citrate', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, iron salt', '2-hydroxy-1,2,3-propanetricarboxylic acid iron salt', 'NSC-112227', '2338-05-8', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, iron(3+) salt', 'Iron 2-hydroxy-1,2,3-propanetricarboxylate', 'Fe(3+)-citrate', 'iron(3+) 2-hydroxypropane-1,2,3-tricarboxylate', 'iron(III) 2-hydroxypropane-1,2,3-tricarboxylate', 'Ferric citrate [USAN]', 'CHEBI:144421', 'Citric acid, iron(3+) salt', 'Ferric citrate (VAN)', '2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)', '(2-hydroxypropane-1,2,3-tricarboxylato(3-)-kappa(3)O(1),O(2),O(3))iron', 'Citric acid,iron(3+)salt', 'FERRIC CITRATE [MI]', 'SCHEMBL42945', 'FERRIC CITRATE [FCC]', '2-hydroxypropane-1,2,3-tricarboxylate; iron(3+)', 'FERRIC CITRATE [INCI]', 'FERRUM CITRICUM [HPUS]', 'DTXCID8017657', 'FERRIC CITRATE [WHO-DD]', 'Iron(III) citrate;Iron citrate', 'HY-N1428C', 'BCP30645', 'FERRIC CITRATE [ORANGE BOOK]', 'AKOS015918266', 'Iron(III) Citrate (Technical Grade)', 'DB09162', 'CS-0030977', 'NS00082802', 'G76489', 'A832727', 'iron(3+); 2-oxidanylpropane-1,2,3-tricarboxylate', '2338-05-8 (hydrate), 3522-50-7 (anhydrous)', 'Q15628111', '1,2,3-Propanetricarboxylic acid, 2-hydroxy-, iron salt (1:?)', 'citric acid', 'Ferric citrate', '3522-50-7']	192.027003	-1.2484999999999995	missing	mcedrug	pluskal_fda_drugs_5006_A9_id
JBDGDEWWOUBZPM-UHFFFAOYSA-N	JBDGDEWWOUBZPM	Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br	Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br	ambroxol	['ambroxol', '18683-91-5', '107814-37-9', 'rac-cis-Ambroxol', '36557-04-7', 'Ambroxol Base', '4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol', 'Ambroxolum', 'Bisolvon metabolite VIII', 'Bromhexine-metabolite VIII', 'NA-872', 'Tabcin', 'trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol', 'Ambroxol, cis-', 'cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol', 'Ambroxol [INN]', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, trans-', 'trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol', 'trans-4-((2-Amino-3,5-dibromobenzyl)amine)cyclohexanol', 'QH6ZT6J071', 'Cyclohexanol, 4-((2-amino-3,5-dibromobenzyl)amino)- (E)-', 'N-(2-Amino-3,4-dibromocyclohexyl)-trans-4-aminocyclohexanol', '4-Hydroxydemethylbromhexine, cis-', 'N-(trans-4-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)-amine', 'N-(trans-p-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)amine', '1217679-83-8', 'Ambroxol (INN)', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, trans-', '200168S0CL', 'trans-4-[(2-amino-3,5-dibromobenzyl)amino]cyclohexanol', 'N-(2-Amino-3,4-dibromociclohexil)-trans-4-aminociclohexanol', 'N-(trans-4-Hidroxiciclohexil)-(2-amino-3,5-dibromobencil)amina', 'Ambroxol [INN:BAN]', 'cis-4-(((2-Amino-3,5-dibromophenyl)methyl)amino)cyclohexanol', 'Ambroxolum [INN-Latin]', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, cis-', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, trans- (9CI)', 'Bromhexine Metabolite VIII', 'NCGC00016781-04', 'EINECS 242-500-3', 'CAS-23828-92-4', 'Amboxol', 'cis-Ambroxol', 'SR-05000001463', 'UNII-200168S0CL', 'Tabcin (TN)', 'Spectrum_001346', 'AMBROXOL [MI]', 'Prestwick0_000366', 'Prestwick1_000366', 'Prestwick2_000366', 'Prestwick3_000366', 'Spectrum2_001518', 'Spectrum3_000955', 'Spectrum4_001068', 'Spectrum5_001021', 'trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol [Spanish]', 'N-(2-Amino-3,4-dibromociclohexil)-trans-4-aminociclohexanol [Spanish]', 'AMBROXOL [WHO-DD]', 'EC 242-500-3', 'N-(trans-4-Hidroxiciclohexil)-(2-amino-3,5-dibromobencil)amina [Spanish]', 'UNII-QH6ZT6J071', 'Oprea1_766685', 'SCHEMBL18702', 'BSPBio_000491', 'KBioGR_001396', 'KBioSS_001826', 'MLS001306470', 'DivK1c_000027', 'SCHEMBL423712', 'SPBio_001595', 'SPBio_002412', 'BPBio1_000541', 'CHEMBL153479', 'SCHEMBL7855003', '4-[(2-amino-3,5-dibromo-phenyl)methylamino]cyclohexanol', 'CHEMBL1477775', 'DTXSID8022583', 'SCHEMBL21765132', 'BCBcMAP01_000092', 'CHEBI:92994', 'GTPL10692', 'KBio1_000027', 'KBio2_001826', 'KBio2_004394', 'KBio2_006962', 'KBio3_002050', 'DTXSID60860228', 'CHEBI:135590', 'JBDGDEWWOUBZPM-XYPYZODXSA-N', 'NINDS_000027', '4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol', 'HMS2089D06', 'HMS2231B19', 'HMS3373J22', 'HMS3886M18', 'BCP04489', 'HY-B1039', 'BDBM50395322', 'MFCD00242702', 'MFCD28143339', 's5710', 'AKOS005530704', 'AKOS015889660', 'AKOS027338704', 'AC-8362', 'Ambroxol hydrochloride impurity D [EP]', 'BCP9000283', 'CCG-207907', 'CS-4558', 'DB06742', 'SB17463', 'SB82866', 'IDI1_000027', 'SMP1_000014', 'NCGC00016781-01', 'NCGC00016781-02', 'NCGC00016781-08', 'NCGC00159399-02', 'NCGC00371077-02', 'AS-56023', 'SMR000718792', 'VS-02240', '4-HYDROXYDEMETHYLBROMHEXINE, TRANS-', 'BCP0726000066', 'SBI-0051766.P002', 'AB00514663', 'CS-0323348', 'FT-0622261', 'FT-0630430', 'FT-0661549', 'NS00005443', 'NS00073281', 'D07442', 'AB00053639_13', 'AB01275465-01', 'A813089', 'EN300-18524079', 'Q221637', 'SR-05000001463-1', 'AMBROXOL HYDROCHLORIDE IMPURITY D [EP IMPURITY]', 'BRD-K11223672-003-03-7', 'BRD-K11223672-003-04-5', 'BRD-K56558538-003-02-8', '4-[(2-amino-3,5-dibromophenyl)methylamino-]cyclohexanol', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexanol', '(1s,4s)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexanol', '4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol, trans-', '(1r,4r)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol', 'trans-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexanol', '(1r,4r)-4-{[(2-Amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol', 'Ambroxol EP Impurity D (cis-Ambroxol HCl/ Acebrophylline Impurity D)', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromo-phenyl)methyl]amino]-, trans', 'Ambroxol hydrochloride', '23828-92-4', 'Ambroxol HCl', 'Mucoangin', 'Mucosolvan', '1384955-66-1', '1146648-86-3', '15942-05-9', 'Ambroxolhydrochloride', 'Lasolvan', '4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol hydrochloride', 'cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride', 'trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride', 'Ambroxol Impurity D HCl', 'Ambroxol Hydrochloride [JAN]', 'Ambroxol  hydrochloride', 'Ambroxol (hydrochloride)', 'Ambroxol hydrochloride, cis-', 'CC995ZMV90', 'R3593UZ7HS', 'DTXSID2045442', 'Ambroxol impurity D hydrochloride', '4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;hydrochloride', 'MFCD00078932', 'NSC-758224', '4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol', 'Ambroxol hydrochloride (JAN)', 'Ambroxol hydrochloride 100 microg/mL in Acetonitrile', 'Mucolear', 'Ambroxol lozenge', 'Cis-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol Hydrochloride', '(1r,4r)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol hydrochloride', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, hydrochloride (1:1), cis-', 'SMR000875269', 'NA 872 hydrochloride', 'UNII-CC995ZMV90', 'Lazolvan', 'Ponophen', '4-(2-amino-3,5-dibromobenzylamino)cyclohexanol hydrochloride', 'CCRIS 8686', 'Mucosolvan-L', 'Mucosal-L', 'trans-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol Hydrochloride', 'Hustless (TN)', 'Ambroxol Hydrochloride Imp. D (EP); Ambroxol Imp. D (EP); cis-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol Hydrochloride; Ambroxol Hydrochloride Imp. D (EP) as Hydrochloride; Ambroxol Hydrochloride Impurity D as Hydrochloride; Ambroxol Impurity D as Hydrochloride', 'Prestwick_717', 'EINECS 245-899-2', 'UNII-R3593UZ7HS', 'SCHEMBL99455', 'Ambroxol Hydrochloride ,(S)', 'Ambroxol hydrochloride, 98%', 'MLS001333105', 'MLS001333106', 'MLS002153788', 'SPECTRUM1503080', '(E)-4-HDMB', 'NA-872ET', 'CHEMBL1514634', 'DTXCID0025442', 'CHEBI:31198', 'HY-B1039A', 'DTXSID60936098', 'EXR-202', 'QNVKOSLOVOTXKF-PFWPSKEQSA-N', 'HMS1569I13', 'HMS1922C19', 'Pharmakon1600-01503080', 'AMBROXOL HYDROCHLORIDE [MI]', 'BCP04490', 'Tox21_110607', 'AC-024', 'CCG-39174', 'NSC758224', 's3064', 'AKOS015895175', 'AKOS015951294', 'AKOS024462505', 'AMBROXOL HYDROCHLORIDE [MART.]', 'AMBROXOL HYDROCHLORIDE [WHO-DD]', 'BCP9000284', 'CCG-220366', 'KS-5248', 'NSC 758224', 'NCGC00016781-03', 'NCGC00092387-01', 'NCGC00094999-01', 'NCGC00094999-02', 'BA166015', 'SY052506', 'Ambroxol hydrochloride, analytical standard', 'BCP0726000073', 'AMBROXOL HYDROCHLORIDE [EP IMPURITY]', 'AMBROXOL HYDROCHLORIDE [EP MONOGRAPH]', 'CS-0013219', 'NS00084420', 'SW198832-2', 'D01479', 'H11915', 'A816928', 'SR-01000837516', 'Q-100980', 'SR-01000837516-3', 'SR-05000001463-2', 'Q27275396', 'F1131-0002', 'Ambroxol Hydrochloride 1.0 mg/ml in Methanol (as free base)', 'trans-4-(2-Amino-3,5-dibromobenzylamino)cyclohexanol hydrochloride', '(1R,4R)-4-(2-amino-3,5-dibromobenzylamino)cyclohexanol hydrochloride', '4-[(2-amino-3,5-dibromobenzyl)amino]cyclohexanol hydrochloride, AldrichCPR', 'Ambroxol hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Cyclohexanol, 4-((2-amino-3,5-dibromobenzyl)amino)-, hydrochloride, trans-', 'Cyclohexanol, 4-(N-(2-amino-3,5-dibromobenzyl)amino)-, hydrochloride (E)-', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, hydrochloride', 'Cyclohexanol,4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-,hydrochloride', 'trans-4-((2-Amino-3,5-dibromobenzyl)-amino)cyclohexanol hydrochloride', 'trans-4-((2-Amino-3,5-dibromobenzyl)amino)-cyclohexanol hydrochloride', '4-{[(2-Amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol--hydrogen chloride (1/1)', 'Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, monohydrochloride, trans-', 'Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, hydrochloride (1:1), trans-', 'IMP. D (EP): CIS-4-[(2-AMINO-3,5-DIBROMOBENZYL)AMINO]-CYCLOHEXANOL HCL', 'trans-4-(((2-Amino-3,5-dibromophenyl)methyl)amino)cyclohexan-1-ol hydrochloride', 'trans-4-[[(2-Amino-3,5-dibromo-phenyl)methyl]amino]-cyclohexanol hydrochloride', 'trans-4-[[(2-Amino-3,5-dibromophenyl)methyl]amino]cyclohexanol hydrochloride', 'ambroxol', 'Ambroxol (hydrochloride)', '23828-92-4']	375.978587	2.7515800000000006	positive	mcedrug	pluskal_fda_drugs_5006_A9_id
WHTVZRBIWZFKQO-UHFFFAOYSA-N	WHTVZRBIWZFKQO	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	chloroquine	"['chloroquine', '54-05-7', 'Aralen', 'Chlorochin', 'Chloraquine', 'Artrichin', 'Chloroquina', 'Chloroquinium', 'Capquin', 'Reumachlor', 'Chemochin', 'Chlorquin', 'Clorochina', 'Malaquin', 'Bemaco', 'Arthrochin', 'Bemasulph', 'Chingamin', 'Cidanchin', 'Cocartrit', 'Dichinalex', 'Gontochin', 'Pfizerquine', 'Quinachlor', 'Quinercyl', 'Quinoscan', 'Tresochin', 'Benaquin', 'Bipiquin', 'Elestol', 'Heliopar', 'Iroquine', 'Klorokin', 'Lapaquin', 'Malaren', 'Mesylith', 'Neochin', 'Quinilon', 'Roquine', 'Sanoquin', 'Silbesan', 'Siragan', 'Solprina', 'Sopaquin', 'Trochin', 'Amokin', 'Imagon', 'Nivaquine B', 'Bemaphate', 'Resoquine', 'Malarex', 'Chloroquinum', 'Cloroquina', 'Ronaquine', 'Nivaquine', 'Chlorochine', 'Chlorochinum', 'Quinagamine', 'Khingamin', 'N4-(7-chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine', 'Avlochlor', 'Nivachine', 'Quinagamin', 'Quingamine', 'Resochen', 'Resoquina', 'Reumaquin', 'WIN 244', 'Delagil', 'ST 21 (pharmaceutical)', '1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-', 'RP 3377', 'Chloroquinum [INN-Latin]', 'Cloroquina [INN-Spanish]', 'W 7618', '(+-)-Chloroquine', 'CCRIS 3439', 'CHEBI:3638', 'HSDB 3029', '7-Chloro-4-((4-(diethylamino)-1-methylbutyl)amino)quinoline', 'N4-(7-Chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine', '{4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine', 'EINECS 200-191-2', 'UNII-886U3H6UFF', 'Chloroin', 'Miniquine', 'Rivoquine', 'Tanakene', 'Arolen', 'NSC 187208', 'NSC-187208', 'BRN 0482809', '886U3H6UFF', 'Gontochin phosphate', 'CHEMBL76', '4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine', 'SN 6718', 'Chloroquine [USP:INN:BAN]', 'Ipsen 225', 'N(sup 4)-(7-Chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-1,4-pentanediamine', 'CQ', 'DTXSID2040446', '7-Chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]quinoline', 'Quinoline, 7-chloro-4-((4-(diethylamino)-1-methylbutyl)amino)-', '1,4-Pentanediamine, N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-', 'MFCD00024009', 'NSC187208', 'SN 7618', 'Chloroquine (VAN)', 'Clorochina [DCIT]', 'N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine', 'Chloroquinum (INN-Latin)', 'Cloroquina (INN-Spanish)', '3377 RP', '1,4-Pentanediamine, N(sup 4)-(7-chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-', 'CHLOROQUINE (MART.)', 'CHLOROQUINE [MART.]', 'Chloroquine (USP:INN:BAN)', '1246815-14-4', '3377 RP opalate', 'Chloroquin', 'CHLOROQUINE (USP IMPURITY)', 'CHLOROQUINE [USP IMPURITY]', 'CHLOROQUINE (USP MONOGRAPH)', 'CHLOROQUINE [USP MONOGRAPH]', 'Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-', 'N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine', 'ST 21', '1,4-PENTANEDIAMINE, N(SUP 4)-(7-CHLORO-4-QUINOLINYL)-N(SUP 1),N (SUP 1)-DIETHYL-', 'NSC14050', 'Chloroquine (USP/INN)', 'Malaquin (*Diphosphate*)', 'Cloroquine', 'Chloroquine, 17', 'Arechin (Salt/Mix)', 'Delagil (Salt/Mix)', 'Tanakan (Salt/Mix)', 'RP-3377', 'Bemaphate (Salt/Mix)', 'Resoquine (Salt/Mix)', 'Spectrum_000132', 'Chloroquine + Proveblue', 'CHLOROQUINE [MI]', 'Prestwick0_000548', 'Prestwick1_000548', 'Prestwick2_000548', 'Prestwick3_000548', 'Spectrum2_000127', 'Spectrum3_000341', 'Spectrum4_000279', 'Spectrum5_000707', 'CHLOROQUINE [INN]', '(.+/-.)-Chloroquine', 'CHLOROQUINE [HSDB]', 'Epitope ID:131785', 'MolMap_000009', 'CHLOROQUINE [VANDF]', 'SCHEMBL8933', 'Lopac0_000296', 'BSPBio_000595', 'BSPBio_002001', 'CHLOROQUINE [WHO-DD]', 'KBioGR_000778', 'KBioSS_000592', 'DivK1c_000404', 'CU-01000012392-2', 'SPBio_000174', 'SPBio_002516', 'GNF-Pf-4216', 'BPBio1_000655', 'GTPL5535', 'DTXCID0020446', 'BDBM22985', 'KBio1_000404', 'KBio2_000592', 'KBio2_003160', 'KBio2_005728', 'KBio3_001221', 'P01BA01', 'NINDS_000404', 'HMS2090O03', 'N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine', 'HY-17589A', 's6999', 'AKOS015935106', 'CCG-204391', 'CS-W004760', 'DB00608', 'KH-0005', 'SB73098', 'SDCCGSBI-0050284.P005', 'IDI1_000404', 'SMP2_000034', 'NCGC00015256-02', 'NCGC00015256-03', 'NCGC00015256-04', 'NCGC00015256-05', 'NCGC00015256-06', 'NCGC00015256-07', 'NCGC00015256-08', 'NCGC00015256-09', 'NCGC00015256-10', 'NCGC00015256-13', 'NCGC00015256-17', 'NCGC00015256-28', 'NCGC00162120-01', 'NCI60_000894', 'SY086904', 'WLN: T66 BNJ EMY1&3N2&2 IG', 'SBI-0050284.P004', 'AB00053436', 'C3730', 'CS-0021871', 'FT-0623612', 'NS00001540', 'C07625', 'D02366', 'EN300-120683', 'MLS-0466768.0001', 'AB00053436-05', 'AB00053436_06', 'AB00053436_07', '1, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-', 'Q422438', 'BRD-A91699651-065-01-1', 'BRD-A91699651-316-06-7', '(7-Chloro-4-(4-diethylamino-1-methylbutylamino)-quinoline', 'n(sup4)-(7-chloro-4-quinolinyl)-n(sup1),4-pentanediamine', ""N'-(7-chloroquinolin-4-yl)-N,N-diethylpentane-1,4-diamine"", 'Quinoline, 7-chloro-4-(4-diethylamino-1-methyl-butylamino)-', '7-CHLORO-N-[5-(DIETHYLAMINO)PENTAN-2-YL]QUINOLIN-4-AMINE', 'N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine', 'N(sup4)-(7-chloro-4-quinolinyl)-N(sup1),N(sup1)-diethyl-1,4-pentanediamine', '117399-83-4', 'Chloroquine diphosphate', 'Chloroquine phosphate', '50-63-5', 'Aralen phosphate', 'Resochin', 'Arechin', 'Chloroquine diphosphate salt', 'Avloclor', 'Tanakan', 'Chingamin phosphate', 'Chloroquine bis(phosphate)', 'Chlorochin diphosphate', 'Chloroquine (phosphate)', 'dl-Chloroquine diphosphate', 'N4-(7-chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine bis(phosphate)', 'NSC 14050', 'Aralen diphosphate', 'CCRIS 1554', 'Unikinon', 'Chloroquin diphosphate', 'EINECS 200-055-2', 'Chloroquinediphosphate', 'Chloroquine dihydrogen phosphate (1:2)', 'UNII-6E17K3343P', 'AI3-14952', 'MFCD00069852', 'NSC-14050', '6E17K3343P', 'SN-7618', 'WR-1522', 'N4-(7-Chloro-4-quinolinyl)-N1,N1-dimethyl-1,4-pentanediamine diphosphate salt', 'DTXSID7044681', 'Chloroquine phosphate [USP:BAN]', 'Chloroquine (phosphate) (Standard)', '50-63-5 (DIPHOSPHATE)', 'SN 7,618', '7-Chloro-4-((4-(diethylamino)-1-methylbutyl)amino)quinoline phosphate (1:2)', '1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-, phosphate (1:2)', 'N(4)-(7-Chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine, phosphate (1:2)', '1,4-Pentanediamine, N(sup 4)-(7-chloro-4-quinolinyl)-N(sup 1),N(sup 1)-diethyl-, phosphate (1:2)', 'Chingaminum', 'Alermine', 'H-Stadur', ""1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N',N'-diethyl-, (+-)-, phosphate (1:2)"", 'Quinoline, 7-chloro-4-((4-(diethylamino)-1-methylbutyl)amino)-, phosphate (1:2)', 'DTXCID5024681', 'Chloroquine phosphate (USP:BAN)', 'Tanakan (antimalarial)', 'CHLOROQUINE PHOSPHATE (MART.)', 'CHLOROQUINE PHOSPHATE [MART.]', 'CHLOROQUINE PHOSPHATE (USP-RS)', 'CHLOROQUINE PHOSPHATE [USP-RS]', '7-CHLORO-4-((4-(DIETHYLAMINO)-1-METHYLBUTYL)AMINO)QUINOLINE PHOSPHATE (1:2).', 'CHLOROQUINE PHOSPHATE (EP MONOGRAPH)', 'CHLOROQUINE PHOSPHATE [EP MONOGRAPH]', 'CHLOROQUINE PHOSPHATE (USP MONOGRAPH)', 'CHLOROQUINE PHOSPHATE [USP MONOGRAPH]', 'SR-01000075548', 'WR 1522', 'Chloroquindiphosphat', 'Chloroquinum Phos.', 'Chloroquini phosphas', 'Prestwick_867', 'Aralen (TN)', 'CAS-50-63-5', 'NCGC00015256-01', '7-Chlor-4-(4-(diaethylamino)-1-methylbutylamino)-chinolindiphosphat [German]', 'Chloroquine diphosphate,(S)', '1,4-diamine bis(phosphate)', 'Chloroquine phosphate (USP)', 'SCHEMBL40827', 'CHEMBL58510', 'SPECTRUM1500179', 'C18H26ClN3?2H3PO4', 'HMS501E06', 'QKICWELGRMTQCR-UHFFFAOYSA-N', 'HMS1569N17', 'HMS1920O05', 'HMS2091C16', 'HMS2096N17', 'HMS3260L14', 'HMS3713N17', 'BCP31956', 'CHLOROQUINE DIPHOSPHATE [MI]', 'Tox21_110115', 'Tox21_202838', 'Tox21_500296', '7-Chlor-4-(4-(diaethylamino)-1-methylbutylamino)-chinolindiphosphat', 'CCG-39643', 'CHLOROQUINE PHOSPHATE [VANDF]', 'HB5073', 'HY-17589R', 's4157', 'AKOS004910410', 'CHLOROQUINE PHOSPHATE [WHO-DD]', 'CHLOROQUINE PHOSPHATE [WHO-IP]', 'N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine; phosphoric acid', 'Quinoline, 7-chloro-4-(4-diethylamino-1-methyl-butylamino)-, diphosphate', 'Tox21_110115_1', 'CS-3811', 'DT-0015', 'LP00296', 'NCGC00015256-12', 'NCGC00093746-01', 'NCGC00093746-02', 'NCGC00093746-03', 'NCGC00260384-01', 'NCGC00260981-01', 'AC-12463', 'CHLOROQUINE PHOSPHATE [GREEN BOOK]', 'HY-17589', 'SY021941', 'CHLOROQUINE PHOSPHATE [ORANGE BOOK]', 'CHLOROQUINI PHOSPHAS [WHO-IP LATIN]', 'C2301', 'Chloroquine diphosphate salt, solid, >=98%', 'CS-0695021', 'EU-0100296', 'NS00078674', 'C 6628', 'D02125', 'D70732', 'EN300-100253', 'A828213', 'N4-(7-chloroquinolin-4-yl)-N1,N1-diethylpentane-', 'SR-01000075548-1', 'SR-01000075548-3', 'SR-01000075548-5', 'Q27264629', 'F2173-1139', 'Z1541662176', '7-Chloro-4-[4-(diethylamino)-1-methylbutylamino]quinoline Bis(phosphate)', '7-Chloro-4-[4-(diethylamino)-1-methylbutylamino]quinoline Diphosphate', 'Chloroquine phosphate, United States Pharmacopeia (USP) Reference Standard', 'N4-(7-Chloro-4-quinolyl)-N1,N1-diethyl-1,4-pentanediamine Diphosphate', '7-CHLORO-N-[5-(DIETHYLAMINO)PENTAN-2-YL]QUINOLIN-4-AMINE; BIS(PHOSPHORIC ACID)', 'Chloroquine phosphate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Chloroquine phosphate;Aralen phosphate;7-chloro-4-((4 inverted exclamation mark -diethylamino-1-methylbutyl)amino)quinolinediphosphate', 'chloroquine', 'Chloroquine (phosphate)', '50-63-5']"	319.181526	4.001570000000003	positive	mcedrug	pluskal_fda_drugs_5006_A9_id
SSOUOSCZTLFAPR-BRXYURPTSA-N	SSOUOSCZTLFAPR	C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C(=C(O)O)C(=N3)C(CC(=O)NC(CC(=O)O)C(=O)O)=C3NC(=C2)C(C)C3CCC(=O)O)C(CC)=C1C	C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C(=C(O)O)C(=N3)C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)=C3NC(=C2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C	Talaporfin (sodium)	['Talaporfin (sodium)', 'HY-16477', '220201-34-3', 'Talaporfin (sodium)', 'Talaporfin (sodium)', '220201-34-3']	711.290428	5.254700000000003	both	mcedrug	pluskal_fda_drugs_5006_A9_id
WHUUTDBJXJRKMK-VKHMYHEASA-N	WHUUTDBJXJRKMK	NC(CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O	L-glutamic acid	['L-glutamic acid', 'GLUTAMIC ACID', '56-86-0', '(2S)-2-Aminopentanedioic acid', 'L-glutamate', '(S)-2-Aminopentanedioic acid', 'Glutamidex', 'Glutaminol', 'H-Glu-OH', 'glutacid', 'Aciglut', 'Glutamicol', 'Glutaton', 'L-Glutaminic acid', '(S)-Glutamic acid', 'glutaminic acid', 'Glusate', 'L-glu', 'Acidum glutamicum', 'D-Glutamiensuur', 'L-(+)-glutamic acid', 'alpha-aminoglutaric acid', 'Glutamic acid, L-', '(S)-(+)-Glutamic acid', 'Acido glutamico', 'Acide glutamique', 'Acidum glutaminicum', '1-Aminopropane-1,3-dicarboxylic acid', 'FEMA No. 3285', '25513-46-6', 'Glutamic acid (H-3)', 'alpha-Glutamic acid', 'glut', 'glutamate', 'L-alpha-Aminoglutaric acid', 'L(+)-Glutamic acid', 'Glutamic acid, (S)-', 'CCRIS 7314', '2-Aminoglutaric acid', 'Pentanedioic acid, 2-amino-, (S)-', 'glu', 'AI3-18472', 'Acide glutamique [INN-French]', 'Acido glutamico [INN-Spanish]', 'Acidum glutamicum [INN-Latin]', 'EPA Pesticide Chemical Code 374350', 'NSC 143503', 'Glutamic Acid (L-glutamic acid)', '2-Aminopentanedioic acid, (S)-', 'L-2-Aminoglutaric acid', 'aminoglutaric acid', 'EINECS 200-293-7', 'UNII-3KX376GY7L', 'Glutamic acid (VAN)', '3KX376GY7L', 'INS NO.620', 'DTXSID5020659', 'Glutaminic acid (VAN)', 'CHEBI:16015', 'Gamma-L-Glutamic Acid', 'INS-620', 'Glutamate, L-', 'MFCD00002634', 'Glutamic Acid [USAN:INN]', 'C5H9NO4', 'NSC-143503', 'L-2-amino-pentanedioic acid', 'E620', 'DTXCID30659', 'alpha-Aminoglutaric acid (VAN)', 'HSDB 490', 'E 620', 'E-620', 'EC 200-293-7', 'NCGC00024502-03', 'a-Glutamic acid', '(S)-2-AMINO-1,5-PENTANEDIOIC ACID', 'L-Glutamic acid-13C5', 'a-Aminoglutaric acid', 'Acide glutamique (INN-French)', 'Acido glutamico (INN-Spanish)', 'Acidum glutamicum (INN-Latin)', 'GLUTAMIC ACID (USP-RS)', 'GLUTAMIC ACID [USP-RS]', 'L-a-Aminoglutaric acid', 'L-Glutamic acid-13C5,15N', 'GLUTAMIC ACID (EP MONOGRAPH)', 'GLUTAMIC ACID [EP MONOGRAPH]', 'L-Glutaminsaeure', 'L-Acido glutamico', '.alpha.-Glutamic acid', 'Polyglutamic acid(PGA)', '6899-05-4', 'glt', '2-Amino-pentanedioic acid', '2-aminopentanedioate', '1-amino-propane-1,3-dicarboxylic acid', 'GLUTAMIC ACID [USAN]', 'L-Glutamic acid (9CI)', 'aminoglutarate', 'alpha-Glutamate', 'a-Glutamate', 'L-gluatmate', 'a-Aminoglutarate', 'L-glutamic-acid', 'NSC143503', 'L-Glutamic adid', '2-Aminoglutarate', '1ftj', '1xff', '(S)-glutamate', 'L-a-Aminoglutarate', 'alpha-Aminoglutarate', 'GGL', '(L)-glutamic acid', 'H-Glu', 'L-Glutamic,(S)', 'L-(+)-Glutamate', '55443-55-5', 'L-alpha-Aminoglutarate', 'Glutamic acid (USP)', 'Tocris-0218', '[3h]-l-glutamic acid', '1ii5', '(+)-L-Glutamic acid', '(S)-(+)-Glutamate', '(S)-Glu', 'L-[14C(U)]glutamate', '(S)-2-Aminopentanedioate', 'Biomol-NT_000170', 'GLUTAMIC ACID [MI]', 'L-Glutamic acid (JP17)', 'SCHEMBL2202', 'GLUTAMIC ACID [INN]', 'L-Glutamic acid, 98.5%', 'Lopac0_000529', 'S)-2-Aminopentanedioic acid', 'GLUTAMIC ACID [INCI]', 'GLUTAMIC ACID [VANDF]', 'L-GLUTAMIC ACID [FCC]', 'L-GLUTAMIC ACID [JAN]', 'BPBio1_001132', 'CHEMBL575060', 'GTPL1369', 'GLUTAMIC ACID [WHO-DD]', 'L-GLUTAMIC ACID [FHFI]', 'L-Glutamic acid, 99%, FCC', 'BDBM17657', 'CHEBI:53374', '1-Aminopropane-1,3-dicarboxylate', 'Glutamic acid, L- (7CI,8CI)', 'L (+)-glutamic acid, alpha-form', '1-amino-propane-1,3-dicarboxylate', '138-16-9', 'L-Glutamic acid, non-animal source', 'Pentanedioic acid, 2-amino-, (S)', 'Tox21_113053', 'HB0383', 'HSCI1_000269', 'PDSP1_000128', 'PDSP1_001539', 'PDSP2_000127', 'PDSP2_001523', 's6266', 'AKOS006238837', 'AKOS015854087', 'AM81690', 'CCG-204619', 'DB00142', 'SDCCGSBI-0050512.P002', 'CAS-56-86-0', 'ALANINE IMPURITY B [EP IMPURITY]', 'NCGC00024502-01', 'NCGC00024502-02', 'NCGC00024502-04', 'NCGC00024502-07', '(2S)-2-aminopentanedioic acid;H-Glu-OH', 'AC-11294', 'DS-13284', 'HY-14608', '(S)-1-Aminopropane-1,3-dicarboxylic acid', '(S)-1-Aminopropane-1,3-dicarboxylic  acid', 'CS-0003473', 'G0059', 'NS00095129', 'EN300-52632', 'L-Glutamic acid, BioUltra, >=99.5% (NT)', 'L-Glutamic acid, tested according to Ph.Eur.', 'C00025', 'D00007', 'L-Glutamic acid, NIST(R)RM 8573, USGS40', 'LYSINE ACETATE IMPURITY B [EP IMPURITY]', 'M02979', 'M03872', 'L-Glutamic acid, JIS special grade, >=99.0%', 'L-Glutamic acid, NIST(R) RM 8574, USGS41', 'A831210', 'SR-01000597730', 'J-502415', 'L-Glutamic acid, ReagentPlus(R), >=99% (HPLC)', 'L-Glutamic acid, Vetec(TM) reagent grade, >=99%', 'SR-01000597730-1', 'L-Glutamic acid, >=99%, FCC, natural sourced, FG', 'Q26995161', 'F8889-8668', 'Z756440052', '27322E29-9696-49C1-B541-86BEF72DE2F3', 'Glutamic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Glutamic acid, certified reference material, TraceCERT(R)', 'Glutamic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Glutamic acid, from non-animal source, meets EP testing specifications, suitable for cell culture, 98.5-100.5%', 'MONOSODIUM GLUTAMATE', '142-47-2', 'L-Glutamic acid Monosodium salt', 'Sodium glutamate', 'Glutamate Sodium', 'Chinese seasoning', 'L-Glutamic acid, monosodium salt', 'Sodium hydrogen glutamate', 'L-Glutamic acid (monosodium salt)', 'RL-50', '68187-33-7', 'L-Glutamic Acid Monosodium', 'Sodium cocoyl glutamate', 'INS NO.621', 'CHEBI:64243', 'INS-621', 'L-Glutamic acid monosodium salt hydrate', 'UNII-BMT4RCZ3HG', 'B1652', 'E-621', 'na-l-glutamate', 'L-GlutamicAcidMonoSodiumSalt99+%', 'EINECS 269-087-2', 'EINECS 269-088-8', 'EINECS 269-089-3', 'MFCD00013074', 'sodium (4S)-4-amino-4-carboxybutanoate', 'BMT4RCZ3HG', 'Monosodium glutamate|MSG', 'EC 269-087-2', 'N-(Oleoyl, cocoyl)glutamic acid monosodium salt', 'CHEMBL2107256', 'HY-14608A', 'AKOS006239082', 'CCG-266354', 'CS-7788', '68187-34-8', 'AS-60885', 'S4721 L-Glutamic acid monosodium salt.', 'S4721', 'C72668', 'L-glutamic acid', 'L-Glutamic acid (monosodium salt)', '142-47-2']	147.053158	-0.7368999999999997	positive	mcedrug	pluskal_fda_drugs_5006_A9_id
CIDUJQMULVCIBT-MQDUPKMGSA-N	CIDUJQMULVCIBT	CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O	CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O	netilmicin	['netilmicin', '1-N-Ethylsisomicin', '56391-56-1', 'Netira', 'NETILMICIN SULFATE', 'Nettacin', 'Netilmicin (INN)', '4O5J85GJJB', 'Netilmicina', 'Netilmicine', 'Netilmicinum', 'NSC-759586', 'NTL', '1-N-Aethylsisomicin', 'Netilyn', 'Vectacin', 'NETILMICIN [INN]', 'Netilmicin [INN:BAN]', '56391-57-2', 'Netilmicine [INN-French]', 'Netilmicinum [INN-Latin]', 'Netilmicina [INN-Spanish]', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol', 'Netira (TN)', 'UNII-4O5J85GJJB', 'HSDB 3584', 'Netilmicin,(S)', 'EINECS 260-146-8', 'BRN 5316582', 'NETILMICIN [MI]', 'Prestwick3_001101', 'NETILMICIN [HSDB]', 'NETILMICIN [VANDF]', 'CHEMBL1572', 'NETILMICIN [WHO-DD]', 'BSPBio_001202', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol', 'O-(2,6-Diamino-2,3,4,6-tetradesoxy-alpha-glycero-4-hexenopyranosyl-(1-4)-O-(3-desoxy-4-C-methyl-3-methylamino-beta-L-arabinopyranosyl-(1-6)-2-desoxy-N1-ethyl-D-streptamin', 'BPBio1_001324', 'DTXSID1048542', 'SCHEMBL18763322', 'GTPL12159', 'CIDUJQMULVCIBT-MQDUPKMGSA-N', 'BDBM50470664', '2-hydroxycyclohexyloxy)-5-methyl-4-', 'DB00955', 'NSC 759586', 'NCGC00179265-01', 'NCGC00179265-05', 'NCGC00179265-08', '(methylamino)tetrahydro-2H-pyran-3,5-diol', 'AB00514048', 'NS00004708', 'C07657', 'D08268', 'amino-3-((2S,3R)-3-amino-6-(aminomethyl)-', 'EN300-7481433', '3,4-dihydro-2H-pyran-2-yloxy)-6-(ethylamino)-', 'Q2553496', '(2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4-', '(2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol', 'D-STREPTAMINE, O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)- .BETA.-L-ARABINOPYRANOSYL-(1->6)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->4))-2-DEOXY-N(SUP 1)-ETHYL-', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-.beta.-L-arabinopyranosyl-(1->6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-.alpha.-D-glycero-hex-4-enopyranosyl-(1->4)]-2-deoxy-N1-ethyl-', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl(1-4))-2-deoxy-N(sup 1)-ethyl-', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N1-ethyl-', 'O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL-(1->4)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->6))-2-DEOXY-N(SUP 3)-ETHYL-L-STREPTAMINE', 'Netromycin', 'Netillin', 'Certomycin', 'Netilmicin Sulphate', 'Zetamicin', 'Sch 20569', 'Sch-20569', 'S741ZJS97U', 'MFCD01311715', 'CHEBI:7529', 'SCH-20569 (sulfate)', 'O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1->4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1->6))-2-deoxy-N(sup 3)-ethyl-L-streptamine sulfate (2:5) (salt)', 'NTL sulfate', 'Netromicine', 'NETILMICIN SULFATE (MART.)', 'NETILMICIN SULFATE [MART.]', 'NETILMICIN SULFATE (USP-RS)', 'NETILMICIN SULFATE [USP-RS]', 'Netilmicin (sulfate)', 'NETILMICIN SULFATE (EP MONOGRAPH)', 'NETILMICIN SULFATE (USP IMPURITY)', 'NETILMICIN SULFATE [EP MONOGRAPH]', 'NETILMICIN SULFATE [USP IMPURITY]', '(2R,3R,4R,5R)-2-(((1S,2S,3R,4S,6R)-4-Amino-3-(((2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-6-(ethylamino)-2-hydroxycyclohexyl)oxy)-5-methyl-4-(methylamino)tetrahydro-2H-pyran-3,5-diol sulfate(2:5)', 'Netilmicin sulfate salt', 'EINECS 260-147-3', 'DTXCID6025484', 'UNII-S741ZJS97U', 'Netromycin (TN)', 'Netilmycin Sulphate', 'Netilmicin sulfate [USAN:USP:JAN]', '(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid', 'Netilmicin sulfate (JAN/USP)', 'NETILMICIN SULFATE [MI]', 'Netilmicin sulfate for LC assay', '1-N-Ethylsisomicin sulfate salt', 'CHEMBL3989829', 'NETILMICIN SULFATE [JAN]', 'NETILMICIN SULFATE [USAN]', 'Netilmicin for peak identification', 'NETILMICIN SULFATE [VANDF]', 'NETILMICIN SULFATE [WHO-DD]', 'AKOS026750009', 'NETILMICIN SULFATE [ORANGE BOOK]', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1->6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1->4))-2-deoxy-N(sup 1)-ethyl-, sulfate (2:5) (salt)', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N(sup 1)-ethyl-, sulfate (2:5) (salt)', 'd-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-l-arabinopyranosyl-(1.6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1.4))-2-deoxy-N1-ethyl-, sulfate (2:5) (salt)', 'O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-6))-2-deoxy-N(sup 3)-ethyl-L-streptamine sulfate (2:5) (salt)', 'N1108', 'D00867', 'W-105519', 'Q27288755', 'Netilmicin sulfate, Antibiotic for Culture Media Use Only', 'beta-L-arabinopyranosyl-(1->6)-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1->4))-2-deoxy-1-N-ethyl-D-streptamine  hemipentasulfate', 'bis((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); pentakis(sulfuric acid)', 'D-STREPTAMINE, O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)- .BETA.-L-ARABINOPYRANOSYL-(1->6)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->4))-2-DEOXY-N(SUP 1)-ETHYL-, SULFATE (2:5) (SALT)', 'D-STREPTAMINE, O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)- .BETA.-L-ARABINOPYRANOSYL-(1->6)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->4))-2-DEOXY-N(SUP 1)-ETHYL-, SULPHATE (2:5) (SALT)', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1 to 6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1 to 4)]-2-deoxy-N1-ethyl, sulfate (2:5)', 'D-STREPTAMINE, O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-beta-L-ARABINOPYRANOSYL-(1->6)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-alpha-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->4))-2-DEOXY-N(SUP 1)-ETHYL-, SULPHATE (2:5) (SALT)', 'D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1.fwdarw.6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1.fwdarw.4))-2-deoxy-N1-ethyl-, sulfate (2:5) (salt)', 'O-3-DEOXY-4-C-METHYL-3-(METHYLAMINO)-.BETA.-L-ARABINOPYRANOSYL-(1->4)-O-(2,6-DIAMINO-2,3,4,6-TETRADEOXY-.ALPHA.-D-GLYCERO-HEX-4-ENOPYRANOSYL-(1->6))-2-DEOXY-N(SUP 3)-ETHYL-L-STREPTAMINE SULFATE (2:5) (SALT)', 'O-3-Deoxy-4-C-methyl-3-(methylamino)-?-L-arabinopyranosyl-(1-6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-a-D-glycero-hex-4-enopyranosyl-(1-4)]-2-deoxy-N1-ethyl-D-streptamine sestersulfate', 'netilmicin', 'Netilmicin (sulfate)', '56391-57-2']	475.300599	-3.200699999999992	negative	mcedrug	pluskal_fda_drugs_5006_A9_id
PAEBIVWUMLRPSK-IDTAVKCVSA-N	PAEBIVWUMLRPSK	CSCCNc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)C(O)C3O)c2nc(SCCC(F)(F)F)n1	CSCCNc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2nc(SCCC(F)(F)F)n1	Cangrelor	"['Cangrelor', '163706-06-7', 'Kengreal', 'AR-C69931XX', 'Cangrelor free acid', 'UNII-6AQ1Y404U7', '6AQ1Y404U7', 'ARL69931', 'CHEMBL334966', 'CHEBI:90841', 'HSDB 8489', 'DTXSID90167651', '163706-06-7 (free acid)', 'AR-C 69931', '(dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)methyl)phosphonic acid', ""(Dichloromethylene)diphosphonic N-(2-(methylsulfanyl)ethyl)-2-((3,3,3-trifluoropropyl)sulfanyl-5'-adenylic monoanhydride"", '[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid', 'Cangrelor; Kengreal', ""5'-Adenylic acid, N-(2-(methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-, monoanhydride with (dichloromethylene)bis(phosphonic acid)"", ""5'-ADENYLICACID, N-(2-(METHYLTHIO)ETHYL)-2-((3,3,3-TRIFLUOROPROPYL)THIO)-, MONOANHYDRIDE WITH (DICHLOROMETHYLENE)BIS(PHOSPHONIC ACID)"", ""5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine"", 'cangrelorum', 'Cangrelor [USAN:INN:BAN]', '(dichloro-((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)oxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)methyl)phosphonic acid', ""5'-O-((((dichloro(phosphono)methyl)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)-N-(2-(methylsulfanyl)ethyl)-2-((3,3,3-trifluoropropyl)sulfanyl)adenosine"", 'CANGRELOR [INN]', 'CANGRELOR [MI]', 'Cangrelor (USAN/INN)', 'CANGRELOR [USAN]', 'CANGRELOR [WHO-DD]', 'GTPL1776', 'SCHEMBL6113860', 'CANGRELOR [ORANGE BOOK]', 'DTXCID8090142', 'ARL 69931MX', 'B01AC25', 'PAEBIVWUMLRPSK-IDTAVKCVSA-N', 'BDBM50118225', 'AM85616', 'DB06441', 'NCGC00480787-02', ""5'-Adenylicacid,N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-,anhydridewithP,P'-(dichloromethylene)bis[phosphonicacid](1:1)"", 'AC-28809', 'HY-19638', ""N(6)-(2-methylthioethyl)-2-(3,3,3-trifluoropropylthio)-5'-adenylic acid monoanhydride with dichloromethylenebis(phosphonic acid)"", 'CS-0016143', 'D03359', 'EN300-19634462', 'Q3655338', '[dichloro({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl})methyl]phosphonic acid', 'Cangrelor (tetrasodium)', 'Cangrelor sodium?', 'COWWROCHWNGJHQ-OPKBHZIBSA-J', 'HY-19638A', 'CS-0020168', '163706-36-3', 'Cangrelor', 'Cangrelor (tetrasodium)', '163706-36-3']"	774.948313	1.93346	missing	mcedrug	pluskal_fda_drugs_5006_A10_id
PVTHJAPFENJVNC-UQTMRZPGSA-N	PVTHJAPFENJVNC	CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O	C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O	KASUGAMYCIN	['KASUGAMYCIN', '6980-18-3', 'Kasumin L', 'Kasumin 2L', 'Kasu B', 'Kasuminl', 'alpha-D-lyxo-', 'EINECS 234-260-3', 'O957UYB9DY', '2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid', 'CHEBI:81419', '11030-24-3', '3-O-(2-Amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl)-D-chiro-inositol sulphate', 'KSM', '(1s,2r,3s,4r,5s,6s)-2,3,4,5,6-Pentahydroxycyclohexyl 2-Amino-4-{[carboxy(Imino)methyl]amino}-2,3,4,6-Tetradeoxy-Alpha-D-Arabino-Hexopyranoside', 'HSDB 6695', 'UNII-O957UYB9DY', 'BRN 1403823', 'SR-05000001429', 'NSC-100858', 'NSC 100858', 'KSG', 'KASUGAMYCIN [HSDB]', 'SCHEMBL70535', 'CHEMBL1631109', 'DTXSID1040374', 'SCHEMBL12858482', 'SCHEMBL16011710', 'PVTHJAPFENJVNC-MHRBZPPQSA-N', 'HMS2089A11', 'D-chiro-Inositol, 3-O-(2-amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-.alpha.-D-arabino-hexopyranosyl)-', 'AKOS025310863', 'D-chiro-Inositol, 3-O-(2-amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl)-', 'PD040309', 'C17968', 'Q3193879', 'SR-05000001429-1', '(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL', '(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-4-{[(Z)-carboxy(imino)methyl]amino}-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranoside', '2-((2R,3S,5S,6R)-5-amino-2-methyl-6-((1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyloxy)tetrahydro-2H-pyran-3-ylamino)-2-iminoacetic acid', '2-[[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]amino]-2-imino-acetic acid', '2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE', '3-O-[2-amino-4-[(carboxyiminomethyl)amino]-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl]-D-chiro-inositol', 'Kasugamycin hydrochloride hydrate', '200132-83-8', 'Kasugamycin (hydrochloride hydrate)', 'Kasugamycin hydrochloride monohydrate', 'Ksg (hydrochloride hydrate)', '5A9BN7V7QL', '2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid;hydrate;hydrochloride', 'Kasugamycin (hydrochloride)', 'Ksg (hydrochloride)', 'UNII-5A9BN7V7QL', 'KASUGAMYCINHYDROCHLORIDEHYDRATE', 'Ksg hydrochloride hydrate', 'SCHEMBL69506', 'HY-B1864B', 'DTXSID20859996', 'AKOS030526701', 'CS-5263', 'D-Chiro-inositol, 3-O-(2-amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-alpha-d-arabino-hexopyranosyl)-, hydrochloride, hydrate (1:1:1)', 'MS-27758', 'S5968', 'F85324', 'Q27261740', '3-O-[2-amino-4-[(carboxyiminomethyl)amino]-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl]-D-chiro-inositol Hydrochloride Monohydrate', 'D-CHIRO-INOSITOL, 3-O-(2-AMINO-4-((CARBOXYIMINOMETHYL)AMINO)-2,3,4,6-TETRADEOXY-.ALPHA.-D-ARABINO-HEXOPYRANOSYL)-, HYDROCHLORIDE, HYDRATE (1:1:1)', 'KASUGAMYCIN', 'Kasugamycin (hydrochloride hydrate)', '200132-83-8']	379.159079	-4.537699999999994	both	mcedrug	pluskal_fda_drugs_5006_A10_id
XUJNEKJLAYXESH-REOHCLBHSA-N	XUJNEKJLAYXESH	NC(CS)C(=O)O	N[C@@H](CS)C(=O)O	L-cysteine	"['L-cysteine', 'cysteine', '52-90-4', 'Cystein', 'Thioserine', '(R)-2-Amino-3-mercaptopropanoic acid', '(R)-Cysteine', 'Half-cystine', 'L-(+)-Cysteine', 'L-Cystein', 'Cysteinum', 'Cysteine, L-', '(2R)-2-amino-3-sulfanylpropanoic acid', 'FREE CYSTEINE', 'beta-Mercaptoalanine', 'Half cystine', 'H-Cys-OH', 'cisteina', '2-Amino-3-mercaptopropionic acid', 'Cisteinum', 'L-Cys', 'L-Alanine, 3-mercapto-', 'FEMA No. 3263', '(R)-2-Amino-3-mercaptopropionic acid', 'Cisteinum [Latin]', 'Cysteine [INN]', 'L-2-Amino-3-mercaptopropionic acid', 'Cisteina [Spanish]', 'CCRIS 912', 'L Cysteine', 'NSC-8746', 'L-Zystein', 'alpha-Amino-beta-thiolpropionic acid', 'L-2-Amino-3-mercaptopropanoic acid', 'Cysteinum [INN-Latin]', 'Cisteina [INN-Spanish]', 'beta-Mercaptoalanine, L-', 'CHEBI:17561', 'HSDB 2109', '(2R)-2-amino-3-mercaptopropanoic acid', 'AI3-26559', 'alpha-Amino-beta-thiolpropionic acid, L-', 'alpha-Amino-beta-mercaptopropanoic acid, L-', 'alpha-Amino-beta-mercaptopropionic acid, L-', 'E 920', 'EINECS 200-158-2', 'Propanoic acid, 2-amino-3-mercapto-, (R)-', '2-Amino-3-mercaptopropanoic acid, (R)-', 'Cys', 'E920', 'UNII-K848JZ4886', 'Cysteine HCl', '(R)-(+)-Cysteine', 'CHEMBL863', 'K848JZ4886', 'DTXSID8022876', 'EC 200-158-2', 'Cisteinum (Latin)', 'MFCD00064306', '(+)-2-Amino-3-mercaptopropionic acid', 'Cysteinum (INN-Latin)', 'CYSTEINE (II)', 'CYSTEINE [II]', 'Cisteina (INN-Spanish)', 'E-920', 'CYSTEINE (MART.)', 'CYSTEINE [MART.]', 'Zystein', 'Hcys', 'b-Mercaptoalanine', '(2R)-2-amino-3-mercaptopropanoate', '(2R)-2-amino-3-sulfanylpropanoate', '3-mercapto-L-Alanine', 'ACETYLCYSTEINE IMPURITY B (EP IMPURITY)', 'ACETYLCYSTEINE IMPURITY B [EP IMPURITY]', 'Ecolan', '345909-32-2 (.xH2O)', 'l-cycteine', 'racemic cysteine', '(2R)-2-amino-3-sulfanylpropanoic acid hydrochloride', '2-amino-3-mercaptopropanoate', '1ssq', 'Ecolan (TN)', 'L-Cysteine, 97%', '.beta.-Mercaptoalanine', 'H-Cys-OH HCl H', '(2R)-2-amino-3-sulfanyl-propanoic acid', '1xt8', 'CYSTEINE [HSDB]', 'CYSTEINE [INCI]', 'L-Cysteine (JP17)', 'CYSTEINE [MI]', 'CYSTEINE [VANDF]', 'CYSTEINUM [HPUS]', 'L-CYSTEINE [JAN]', 'bmse000034', 'bmse000975', 'CYSTEINE [WHO-DD]', 'Epitope ID:140791', 'L-CYSTEINE [FHFI]', 'L-CYSTEINE [VANDF]', '2-Amino-3-mercaptopropionate', 'DTXCID302876', 'GTPL4782', 'L-Cysteine, >=97%, FG', 'L-2-Amino-3-mercaptopropanoate', '2-amino-3-mercapto-, (R)-', 'L-Cysteine from non-animal source', 'AIDS002953', '(R)-2-Amino-3-mercaptopropanoate', 'HY-Y0337', 'STR02584', '(R)-2-amino-3-mercapto-Propanoate', 'BDBM50109609', 's5635', '(R)-2-Amino-3-mercaptopropanoicacid', 'AKOS015854128', 'AM81648', 'CCG-266077', 'CS-W009027', 'DB00151', '(R)-2-amino-3-mercapto-Propanoic acid', 'NCGC00248803-01', '.alpha.-Amino-.beta.-thiolpropionic acid', 'L-Cysteine, BioUltra, >=98.5% (RT)', 'R-2-AMINO-3-MERCAPTOPROPIONIC ACID', 'L-Cysteine, SAJ special grade, >=98.5%', 'L-Cysteine, Vetec(TM) reagent grade, 97%', 'NS00008697', 'EN300-52823', 'C-9615', 'C00097', 'D00026', 'M03086', 'Propanoic acid,  2-amino-3-mercapto-, (R)-', 'L-Cysteine, Cell Culture Reagent (H-L-Cys-OH)', 'Q186474', 'Q-201286', 'Q-201328', 'BBAE7AE6-FC21-4D37-808D-C7F7A2BA637F', 'Q27115093', 'F0001-2369', 'F8880-8973', ""Flavor and Extract Manufacturers' Association No. 3263"", 'L-Cysteine, certified reference material, TraceCERT(R)', 'Z760035162', 'L-Cysteine; Acetylcysteine Imp. B (EP); Acetylcysteine Impurity B', 'inverted exclamation markY98%,from non-animal source,for cell culture', 'L-Cysteine, produced by Wacker Chemie AG, Burghausen, Germany, >=98.0%', 'L-Cysteine, from non-animal source, BioReagent, suitable for cell culture, >=98%', 'L-cysteine', 'L-Cysteine', '52-90-4']"	121.019749	-0.6719000000000002	positive	mcedrug	pluskal_fda_drugs_5006_A10_id
DHPRQBPJLMKORJ-XRNKAMNCSA-N	DHPRQBPJLMKORJ	CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	chlortetracycline	['chlortetracycline', '57-62-5', '7-Chlorotetracycline', 'Chlorotetracycline', 'AUREOMYCIN', 'Acronize', 'Chlormax', 'Clortetraciclina', 'Chlortetracyclinum', 'Aureomycin A-377', 'Biomycin', '(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Duomycin', 'WCK1KIQ23Q', 'Aureomykoin', 'Chrysomykine', 'Aureocina', 'Biomitsin', 'Flamycin', 'Uromycin', 'Biomycin a', 'CHEBI:27644', 'CTC (abtibiotic)', 'Tri-chlortetracycline', 'MFCD00864876', 'Aureomycin (TN)', 'Chlortetracycline (INN)', 'CHLORTETRACYCLINE [INN]', 'Caswell No. 219B', 'UNII-WCK1KIQ23Q', 'Aueromycin', 'Chlortetracycline [INN:BAN]', 'Chlortetracyclinum [INN-Latin]', 'Clortetraciclina [INN-Spanish]', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-', 'EINECS 200-341-7', 'EPA Pesticide Chemical Code 006301', 'Spectrum_000727', 'Spectrum_001315', 'Prestwick0_000145', 'Prestwick1_000145', 'Prestwick2_000145', 'Spectrum2_000802', 'Spectrum3_000348', 'Spectrum4_001001', 'Spectrum4_001791', 'Spectrum5_000461', 'Spectrum5_001870', 'Pig liver-Chlortetracycline', 'SCHEMBL3110', 'PIG KIDNEY (CTC free)', 'PIG MUSCLE (CTC free)', 'SCHEMBL62861', 'BSPBio_002015', 'KBioGR_001461', 'KBioGR_002364', 'KBioSS_001207', 'KBioSS_001795', 'CHLORTETRACYCLINE [MI]', 'DivK1c_000253', 'SPBio_000663', 'SPBio_002189', '722 - Tetracyclines in pork', 'CHEMBL404520', 'SCHEMBL4099094', 'CHEMBL1622557', 'DTXSID9022811', 'SCHEMBL19981439', 'CHLORTETRACYCLINE [VANDF]', 'HMS500M15', 'HY-B1327A', 'KBio1_000253', 'KBio2_001207', 'KBio2_001795', 'KBio2_003775', 'KBio2_004363', 'KBio2_006343', 'KBio2_006931', 'KBio3_001235', 'CHLORTETRACYCLINE [MART.]', 'DHPRQBPJLMKORJ-XRNKAMNCSA-N', 'NINDS_000253', 'CHLORTETRACYCLINE [WHO-DD]', '(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide', 'RKL10090', 'LMPK07000004', 'CHLORTETRACYCLINE [GREEN BOOK]', 'AKOS027381845', 'CCG-269531', 'CHLORTETRACYCLINE [EP IMPURITY]', 'DB09093', 'IDI1_000253', 'NCGC00178862-01', 'NCGC00178862-04', 'E702', 'SBI-0051312.P003', 'CS-0013541', 'LYMECYCLINE IMPURITY G [EP IMPURITY]', 'NS00001931', 'C06571', 'D07689', 'H10649', 'AB00643434_03', 'EN300-19651945', 'Q417948', 'Q-200843', '(4S,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', 'Chlortetracycline hydrochloride', 'Isphamycin', '64-72-2', 'Aureociclina', 'Chlorotetracycline hydrochloride', 'Aureocycline', 'Alexomycin', 'Aureocarmyl', 'Auxeomycin', 'Clorocipan', 'Fermycin Soluble', 'Aureomycin monohydrochloride', 'Aureomycin hydrochloride', 'B-Aureo', 'Tetra 5', 'Chlortetracycline HCl', 'CLTC', 'Biomycin hydrochloride', 'Biomitsin hydrochloride', 'Psittacin hydrochloride', 'NSC-13252', 'Chlortetracyclinium chloride', 'Chlortetracycline (hydrochloride)', 'Chlortetracycline, monohydrochloride', '7-Chlorotetracycline monohydrochloride', '7-Chlorotetracycline hydrochloride', 'Alexomycin [USAN]', 'NSC13252', 'U-6780', 'O1GX33ON8R', 'UNII-SL2PE81977', 'DTXSID2045076', 'SL2PE81977', '165101-50-8', '7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride', '64-72-2 (HCl)', 'U 82127', 'U-82127', '(4S,4AS,5AS,6S,12AS)-7-CHLORO-4-(DIMETHYLAMINO)-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE HYDROCHLORIDE', 'U 82,127', 'U-82,127', 'Aurofac 100', 'Aureovit 12C80', 'DTXCID0025076', 'Pennchlor 64', 'EINECS 200-591-7', 'Clorotetraciclina cloridrato', 'Clorotetraciclina cloridrato [Italian]', 'UNII-O1GX33ON8R', 'Tetracycline, 7-chloro-, hydrochloride', 'CLTC 100 MR', 'AI3-50126', 'SR-05000001588', 'Chlortetracycline hydrochloride [USP:BAN]', 'CAS-64-72-2', 'NCGC00016289-01', 'SCHEMBL3841', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, (4S,4aS,5aS,6S,12aS)-', 'MLS001304009', 'MLS006011591', 'SPECTRUM1500186', 'Chlorotetracycline hydrochloride 100 microg/mL in Acetonitrile/Water', 'Chlortetracyclini hydrochloridum', 'CHEMBL2146063', 'CBHYYLPALVVVEY-MRFRVZCGSA-N', 'HMS1568M12', 'HMS1920M07', 'Pharmakon1600-01500186', 'HY-B1327', 'Tox21_110353', 'Tox21_301710', 'CCG-39737', 'NSC756691', 'AKOS015960769', 'AKOS040746537', 'CS-4853', 'DS-3304', 'NSC-756691', 'NCGC00256236-01', '2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-', 'AC-12254', 'SMR000387083', 'SMR004703365', 'Chlortetracycline hydrochloride (JAN/USP)', 'CHLORTETRACYCLINE HYDROCHLORIDE [MI]', 'C3458', 'CHLORTETRACYCLINE HYDROCHLORIDE [JAN]', 'NS00083161', 'CHLORTETRACYCLINE HYDROCHLORIDE [VANDF]', 'CHLORTETRACYCLINE HYDROCHLORIDE [MART.]', 'CHLORTETRACYCLINE HYDROCHLORIDE [USP-RS]', 'CHLORTETRACYCLINE HYDROCHLORIDE [WHO-DD]', 'CHLORTETRACYCLINE HYDROCHLORIDE [WHO-IP]', 'D02255', 'CHLORTETRACYCLINE HYDROCHLORIDE [GREEN BOOK]', 'inverted exclamation markY91.0% dry basis (HPLC)', 'SR-05000001588-2', 'CHLORTETRACYCLINE HYDROCHLORIDE [EP MONOGRAPH]', 'CHLORTETRACYCLINE HYDROCHLORIDE [USP IMPURITY]', 'CHLORTETRACYCLINE HYDROCHLORIDE [USP MONOGRAPH]', 'CHLORTETRACYCLINI HYDROCHLORIDUM [WHO-IP LATIN]', 'Q27285204', 'WLN: L E6 C666 BV FV CU GUTTT&J DQ EQ GVZ HQ IN1&1 MQ M1 OG RQ &GH', '(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride', '2-NAPHTHACENECARBOXAMIDE, 7-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, MONOHYDROCHLORIDE (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-', '2-Naphthacenecarboxamide,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride', '2-Naphthacenecarboxamide,7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride,(4S,4aS,5aS,6S,12aS)-', '7-Chloro-4-dimethylamino-1,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacene-carboxamide, hydrochloride', 'chlortetracycline', 'Chlortetracycline (hydrochloride)', '64-72-2']	478.114293	-0.2894299999999992	both	mcedrug	pluskal_fda_drugs_5006_A10_id
NGVDGCNFYWLIFO-UHFFFAOYSA-N	NGVDGCNFYWLIFO	Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1ncc(COP(=O)(O)O)c(C=O)c1O	pyridoxal phosphate	"['pyridoxal phosphate', '54-47-7', 'Codecarboxylase', ""pyridoxal 5'-phosphate"", 'pyridoxal 5-phosphate', 'Pyridoxyl phosphate', 'Pyridoxal P', ""Pyridoxal-5'-phosphate"", '(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate', 'Biosechs', 'Hairoxal', 'Pidopidon', 'Pyromijin', 'Vitazechs', 'Hiadelon', 'Himitan', 'Phosphopyridoxal', 'Pal-P', 'Sechvitan', 'Pydoxal', 'Piodel', 'Apolon B6', 'HI-Pyridoxin', '853645-22-4', 'PYRIDOXAL-5-PHOSPHATE', 'pyridoxal-P', 'Phosphopyridoxal coenzyme', 'Vitahexin P', 'Hexermin P', 'Coenzyme B6', 'Pyridoxal monophosphate', 'Pyridoxaldehyde phosphate', 'Apolon B(sub 6)', 'PLP', 'Phosphoridoxal coenzyme', ""Pyridoxal 5'-phosphate hydrate"", 'Vitamin B6 phosphate', 'pyridoxal-5P', ""Pyridoxal 5'-(dihydrogen phosphate)"", 'Pyridoxal 5-monophosphoric acid ester', 'Vitahexin-P', 'Hexermin-P', 'Pyridoxal phosphate [JAN]', '3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde', '4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-', '3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde', ""Pyridoxal 5/'-phosphate (hydrate)"", 'Pyridoxal, 5-(dihydrogen phosphate)', '3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate', 'Pyridoxal phosphate anhydrous', '2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine-5-calcium phosphate', '4-pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-', 'CHEMBL82202', 'F06SGE49M6', 'CHEBI:18405', 'pyridoxal-phosphate', 'NSC82388', 'MFCD00006333', 'NSC-82388', 'MC-1', '[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid', '3-Hydroxy-2-methyl-5-([phosphonooxy]methyl)-4-pyridinecarboxaldehyde', 'Pyridoxal 5 inverted exclamation marka-phosphate hydrate', '2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine-5-calcium phosphate trihydrate', '(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate', 'Pyridoxalphosphate', 'C8H10NO6P', ""Pyridoxal 5'-phosphate;Pyridoxyl phosphate"", 'Sechvitan, Vitahexin P', 'NCGC00166300-01', 'Pyridoxal-5-monophosphate', 'EINECS 200-208-3', 'NSC 82388', ""Pyridoxal 5'-phosphate 5"", 'Pyridoxal phosphate (6CI)', 'UNII-F06SGE49M6', 'Vitamin B6 phosphate (ester)', 'Pyridoxal, 5-(dihydrogenphosphate)', 'SRI 2392', 'Pyridoxal  phosphate', ""P-5'-P"", 'Pridoxal-5-Phosphate', ""pyridoxal 5''-phosphate"", 'P5P', 'Pyridoxal, 5-(dihydrogen phosphate) (8CI)', '(4-Formyl-5-hydroxy-6-methyl(3-pyridyl))methyl dihydrogen phosphate', 'bmse000111', ""Pyridoxal 5'-phosphate monohydrate, vitamin B6"", 'SCHEMBL23158', 'GTPL5249', 'SGCUT00188', 'DTXSID4048351', ""Pyridoxal 5'-phosphate anhydrous"", '2-Methyl-3-hydroxy-4-formyl-5-pyridylmethylphosphoric acid', 'EX-A980', '4-Formyl-5-hydroxy-6-methyl-pyridin-3-yl)methoxyphosphonic acid', 'BCP34576', 'HY-B1744', 'PYRIDOXAL 5-PHOSPHATE [MI]', 'Pyridoxal phosphate treated .beta.-lactoglobulin from bovine whey', 'to_000077', '(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate', 'BDBM50118216', 'PYRIDOXAL PHOSPHATE [WHO-DD]', 's5311', ""pyridoxal 5''-(dihydrogen phosphate)"", 'PYRIDOXAL 5-PHOSPHATE [INCI]', 'AKOS015891654', 'Phosphoric acid mono-(4-formyl-5-hydroxy-6-methyl-pyridin-3-ylmethyl) ester', ""Pyridoxal 5'-phosphate;Codecarboxylase"", 'CCG-266929', 'CS-7767', 'DB00114', 'SB18794', ""PYRIDOXAL 5'-PHOSPHATE [VANDF]"", ""Pyridoxal 5'-phosphate hydrate, >=98%"", 'AS-19314', 'Pyridoxal 5-phosphate;Pyridoxyl phosphate', 'SY065874', 'VITAMIN B6 (PYRIDOXAL 5-PHOSPHATE)', 'Isonicotinaldehyde, 5-(dihydrogen phosphate)', 'NS00014024', 'C00018', 'F17391', 'EN300-6474442', 'Pyridoxal 5 inverted exclamation marka-phosphate', ""Pyridoxal 5'-phosphate monohydrate - Vitamin B6"", 'A841303', 'Q418957', 'SR-01000944534', 'Q-201645', 'SR-01000944534-1', 'A26BDB6A-282A-4D13-A916-7B2B215B0FD6', 'Z1741970251', '(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyldihydrogenphosphate', '(4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate', '4-Pyridinecarboxaldehyde,3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-', '4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]- (9CI)', ""Pyridoxal 5'-phosphate hydrate, powder, BioReagent, suitable for cell culture"", 'pyridoxal phosphate', 'Pyridoxal phosphate', '54-47-7']"	247.024574	-0.1091200000000001	positive	mcedrug	pluskal_fda_drugs_5006_A10_id
RGHNJXZEOKUKBD-SQOUGZDYSA-N	RGHNJXZEOKUKBD	O=C(O)C(O)C(O)C(O)C(O)CO	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	gluconic acid	['gluconic acid', 'D-gluconic acid', '526-95-4', 'dextronic acid', 'maltonic acid', 'Glycogenic acid', '(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid', 'Glosanto', 'Pentahydroxycaproic acid', 'gluconate', 'Gluconic acid, D-', 'D-Gluco-hexonic acid', 'Glyconic acid', 'Gluconic acid (VAN)', '133-42-6', 'HSDB 487', 'D-Gluconsaeure', 'D-Glukonsaeure', 'BRN 1726055', 'EINECS 208-401-4', 'UNII-R4R8J0Q44B', 'NSC 77381', 'R4R8J0Q44B', 'DTXSID8027169', 'CHEBI:33198', '2,3,4,5,6-Pentahydroxyhexanoic acid', 'GLUCONAL GA-50', 'Hexonic acid', 'DTXCID307169', 'INS NO.574', 'DTXSID8042000', 'INS-574', 'EC 208-401-4', '4-03-00-01255 (Beilstein Handbook Reference)', 'Dextronate', 'Glycogenate', 'Glyconate', 'Maltonate', 'NSC-77381', '157663-13-3', 'E-574', '124423-64-9', 'GCO', 'GLUCONIC ACID (MART.)', 'GLUCONIC ACID [MART.]', 'AMMONIUM GLUCONATE', '2,3,4,5,6-pentahydroxyhexanoate', '19222-41-4', 'NSC77381', 'sodium-gluconate', 'ketogluconic acid', 'D-?Gluconic acid', 'Pentahydroxycaproate', 'SCHEMBL971', 'bmse000084', 'GLUCONIC ACID [MI]', 'Pesticide Code: 000104', 'GLUCONIC ACID [HSDB]', 'GLUCONIC ACID [INCI]', 'GLUCONIC ACID [VANDF]', 'CHEMBL464345', 'D-Gluconic acid 50% in water', 'GLUCONIC ACID [WHO-DD]', 'CHEBI:24266', 'RGHNJXZEOKUKBD-SQOUGZDYSA-N', 'DTXCID201012074', 'D-Gluconic Acid (50% in Water)', 'GluconicAcid(containsGluconolactone)', 'HY-Y0569', '2,3,4,5,6-pentahydroxy-hexanoate', 'Tox21_202745', 'MFCD00004240', 's3595', '2,3,4,5,6-Pentahydroxycaproic acid', 'AKOS015895892', 'DB13180', '2,3,4,5,6-pentahydroxy-hexanoic acid', 'Gluconic Acid (contains Gluconolactone)', 'NCGC00260293-01', 'CAS-526-95-4', 'E574', 'CS-0015343', 'G0036', 'NS00008847', '2,3,4,5,6-Pentahydroxycaproic acid solution', 'C00257', 'D70789', 'EN300-7392806', 'Q407569', 'W-109086', '6E52B5FC-5676-4139-977A-4D643EDDB159', 'SODIUM GLUCONATE', 'Sodium D-gluconate', '527-07-1', 'D-Gluconic acid sodium salt', 'D-Gluconic acid, monosodium salt', 'Monosodium gluconate', 'Gluconic acid sodium salt', 'gluconate sodium', 'D-Gluconate sodium salt', 'Gluconate (sodium)', 'Monosodium D-gluconate', 'D-Gluconic acid, sodium salt (1:1)', 'Gluconic acid, monosodium salt, D-', 'sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate', 'Sodium gluconate [USP]', '14906-97-9', 'DTXSID7027170', 'CHEBI:84997', '2,3,4,5,6-Pentahydroxycaproic acid sodium salt', 'MFCD00064210', 'R6Q3791S76', 'sodium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate', 'NCGC00164076-01', 'Glonsen', 'Sodium gluconate (USP)', 'Gluconic acid, sodium salt', 'C6H11NaO7', 'Pasexon 100T', 'D-Gluconic acid, sodium salt', 'D-Gluconic acid sodium salt;Sodium D-gluconate;D-Gluconate sodium salt', 'Gluconato di sodio', 'Gluconato di sodio [Italian]', 'NSC-759599', 'EINECS 208-407-7', 'UNII-R6Q3791S76', 'EINECS 238-976-7', 'D-Gluconic acid, sodium salt (1:?)', 'Sodium Gluconate ,(S)', 'SCHEMBL23640', 'SODIUM GLUCONATE [II]', 'SODIUM GLUCONATE [FCC]', 'DTXCID007170', 'SODIUM GLUCONATE [INCI]', 'CHEMBL1200919', 'SODIUM GLUCONATE [VANDF]', 'HY-B1092A', 'SODIUM GLUCONATE [MART.]', 'GLUCONATE SODIUM [WHO-DD]', 'UPMFZISCCZSDND-JJKGCWMISA-M', 'Tox21_112081', 's4174', 'AKOS015899031', 'AKOS015951225', 'SODIUM GLUCONATE [ORANGE BOOK]', 'CCG-229938', 'CS-4777', 'GLUCONIC ACID SODIUM SALT [MI]', 'NSC 759599', 'SODIUM GLUCONATE [USP MONOGRAPH]', 'AS-11680', 'CAS-527-07-1', 'G0041', 'NS00074302', 'D05862', 'A829211', 'Q264552', 'W-110397', 'gluconic acid', 'Gluconate (sodium)', '527-07-1']	196.058303	-3.4931000000000005	negative	mcedrug	pluskal_fda_drugs_5006_A10_id
FFEARJCKVFRZRR-BYPYZUCNSA-N	FFEARJCKVFRZRR	CSCCC(N)C(=O)O	CSCC[C@H](N)C(=O)O	L-methionine	['L-methionine', '63-68-3', 'methionine', 'h-Met-oh', '(S)-2-Amino-4-(methylthio)butanoic acid', 'Cymethion', 'L-(-)-Methionine', 'S-Methionine', 'Liquimeth', 'Neo-methidin', 'L-Methioninum', 'Methilanin', '(L)-Methionine', 'Acimethin', 'L-Methionin', '(S)-methionine', 'metionina', 'Methionine (VAN)', 'Methioninum', 'Metionina [DCIT]', '(2S)-2-amino-4-(methylsulfanyl)butanoic acid', 'L-alpha-Amino-gamma-methylmercaptobutyric acid', 'h-Met-h', 'Methioninum [INN-Latin]', 'L-Homocysteine, S-methyl-', 'met', 'CCRIS 5528', 'CCRIS 5536', 'HSDB 4317', 'L(-)-Amino-gamma-methylthiobutyric acid', 'L-Met', 'L-alpha-Amino-gamma-methylthiobutyric acid', 'L-gamma-Methylthio-alpha-aminobutyric acid', 'L-Methionine-35S', 'METHIONINE, L-', '2-Amino-4-methylthiobutanoic acid (S)-', 'UNII-AE28F7PNPL', 'AE28F7PNPL', 'Toxin WAR (Bacillus thuringiensis strain PS205C)', '2-Amino-4-(methylthio)butyric acid, (S)-', 'EINECS 200-562-9', 'NSC 22946', 'Butanoic acid, 2-amino-4-(methylthio)-, (S)-', '(S)-2-amino-4-(methylthio)butyric acid', 'CHEBI:16643', '(2S)-2-Amino-4-methylsulfanylbutanoic acid', 'L-a-Amino-g-methylthiobutyric acid', 'carbon-11 methionine', 'S-Methyl-L-homocysteine', '(S)-(+)-Methionine', 'MFCD00063097', 'NSC-22946', 'gamma-Methylthio-alpha-aminobutyric acid', 'L-2-Amino-4-(methylthio)butanoic acid', 'CHEMBL42336', '3654-96-4', 'DTXSID5040548', 'L-2-Amino-4methylthiobutyric acid', 'Methionine [USAN:USP:INN:BAN]', 'meritonin', 'METHIONINE (II)', 'METHIONINE [II]', 'Methioninum (INN-Latin)', '(S)-2-Amino-4-(methylmercapto)butyric acid', 'METHIONINE (MART.)', 'METHIONINE [MART.]', 'Hmet', 'METHIONINE (EP MONOGRAPH)', 'METHIONINE [EP MONOGRAPH]', 'METHIONINE (USP MONOGRAPH)', 'METHIONINE [USP MONOGRAPH]', 'Methionine (USAN:USP:INN:BAN)', 'Methionine [USAN:INN]', '(2S)-2-amino-4-methylsulfanyl-butanoic acid', 'C-11 Methionine', '1006386-95-3', '58576-49-1', 'l-2-Amino-4-(methylthio)butyric acid', '(2S)-2-amino-4-(methylsulfanyl)butanoate', 'C-11 Met', 'L-Lobamine', '3h-l-methionine', 'g-Methylthio-a-aminobutyric acid', 'racemic methionine', '1wkm', 'Toxin WAR', '(35S)Methionine', 'Methionine (USP)', 'L(-)-Methionin', 'a-Amino-g-methylmercaptobutyric acid', 'methioninum racemicum', 'L-Methionine,(S)', '1pg2', '1qq9', 'L-Methionine Z (TN)', 'METHIONINE [MI]', 'L-Methionine (JP17)', 'METHIONINE [INN]', 'METHIONINE [HSDB]', 'METHIONINE [INCI]', 'METHIONINE [USAN]', 'Methionine (L-Methionine)', 'METHIONINE [VANDF]', 'Methionine, L- (8CI)', 'bmse000044', 'bmse000915', 'L-METHIONINE [FCC]', 'L-METHIONINE [JAN]', 'SCHEMBL4226', 'G-methylthio-a-aminobutyrate', 'L-Methionine (H-Met-OH)', 'METHIONINE [WHO-DD]', '2-Amino-4-methylthiobutanoate', 'L-a-amino-g-methylthiobutyrate', 'L-METHIONINE [USP-RS]', 'GTPL4814', 'A-amino-g-methylmercaptobutyrate', 'IS_METHIONINE-METHYL-D3', '2-Amino-4-(methylthio)butyrate', 'DTXCID3020548', 'SCHEMBL15702352', 'V03AB26', 'Pharmakon1600-01301006', 'alpha-amino-alpha-aminobutyric acid', 'gamma-methylthio-alpha-aminobutyrate', 'HY-N0326', 'L-2-Amino-4-methylthiobutyric acid', 'BDBM50142500', 'MFCD00801344', 'NSC760117', 's5633', 'L-alpha-amino-gamma-methylthiobutyrate', 'L-Methionine, Vetec(TM), 98.5%', '(S)-2-Amino-4-(methylthio)butanoate', 'AKOS000281626', 'AKOS015852512', 'L-Methionine, labeled with carbon-11', 'alpha-amino-gamma-methylmercaptobutyrate', 'CCG-266196', 'CS-W020566', 'DB00134', 'NSC-760117', '(S)-2-amino-4-(methylthio)-Butanoate', 'LEUCINE IMPURITY B [EP IMPURITY]', 'NCGC00160620-01', 'NCGC00160620-02', 'AS-10898', 'BP-31235', '(S)-2-amino-4-(methylthio)-Butanoic acid', 'L-Methionine, BioUltra, >=99.5% (NT)', 'A5456', 'AM20100552', 'M0099', 'NS00068567', 'EN300-52631', 'L-Methionine, SAJ special grade, >=98.5%', 'C00073', 'D00019', 'D70895', 'L(-)-amino-alpha-amino-alpha-aminobutyric acid', 'L-Methionine, reagent grade, >=98% (HPLC)', 'M-3100', 'M02939', 'M02945', 'L-Methionine, Vetec(TM) reagent grade, >=98%', 'A934626', 'L-Methionine, Cell Culture Reagent (H-L-Met-OH)', 'C6CB5837-2B49-4B25-AAB0-D305DAFE26EB', 'Q22124685', 'F1905-8241', 'Z756440050', 'L-Methionine, certified reference material, TraceCERT(R)', 'Methionine, European Pharmacopoeia (EP) Reference Standard', 'N-(2CT Resin)-L-Met-OH (200-400 mesh, > 0.3 mmol/g)', 'L-Methionine, United States Pharmacopeia (USP) Reference Standard', 'L-Methionine, Pharmaceutical Secondary Standard; Certified Reference Material', 'Soft tissue sarcoma-associated protein (human clone WO2004048938-SEQID-1139)', 'L-Methionine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 99.0-101.0%', 'L-methionine', 'L-Methionine', '63-68-3']	149.05105	0.1513999999999998	positive	mcedrug	pluskal_fda_drugs_5006_A10_id
QSKQVZWVLOIIEV-NSHDSACASA-N	QSKQVZWVLOIIEV	CC1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12	C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12	Ripasudil	['Ripasudil', '223645-67-8', 'K-115 free base', 'k115 Free base', 'Ripasudil free base', 'Ripasudil [INN]', 'K-115 (free base)', 'CHEMBL3426621', '4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline', '11978226XX', '(S)-4-Fluoro-5-((2-methyl-1,4-diazepan-1-yl)sulfonyl)isoquinoline', '1H-1,4-Diazepine, 1-((4-fluoro-5-isoquinolinyl)sulfonyl)hexahydro-2-methyl-, (2S)-', 'Isoquinoline, 4-fluoro-5-(((2S)-hexahydro-2-methyl-1H-1,4-diazepin-1-yl)sulfonyl)-', 'UNII-11978226XX', 'K 115 free base', 'RIPASUDIL [MI]', 'RIPASUDIL [WHO-DD]', 'SCHEMBL31542', 'GTPL10423', 'CHEBI:136046', 'DTXSID001025609', 'BCP11083', 'EX-A3647', 'BDBM50087135', 'HY-15685A', 'NSC800869', 'AKOS027338679', 'CS-3402', 'DB13165', 'NSC-800869', 'NCGC00496843-01', 'AC-36873', 'AS-35170', 'K-115 (ripasudil hydrochloride dihydrate)', 'NS00069625', 'Q21098890', '(S)-(-)-1-(4-fluoro-5-isoquinolinesulfonyl)-2-methyl-1,4-homopiperazine', '4-fluoro-5-[[(2S)-2-methyl-1, 4-diazepan-1-yl]sulfonyl]isoquinoline', '887375-67-9', 'Ripasudil', 'Ripasudil', '887375-67-9']	323.110376	1.20997	positive	mcedrug	pluskal_fda_drugs_5006_A10_id
LPLVUJXQOOQHMX-QWBHMCJMSA-N	LPLVUJXQOOQHMX	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	Glycyrrhizic acid	['Glycyrrhizic acid', 'glycyrrhizin', '1405-86-3', 'Glycyrrhizinic acid', 'Glycyron', 'Glycyrrhetinic acid glycoside', 'potenlini', 'Glizigen', 'glycyrrhizate', 'glyzyrrhizin', '18-beta-Glycyrrhizic acid', 'beta-Glycyrrhizin', '18beta-Glycyrrhizic acid', 'Glycyrrizin', 'Rizinsan K2 A2 (free acid)', 'HSDB 496', 'CHEBI:15939', 'EINECS 215-785-7', 'Glycyrrhizin [JAN]', 'Liquorice', '.beta.-glycyrrhizin', 'NSC 167409', 'NSC 234419', 'NSC-167409', 'NSC-234419', 'UNII-6FO62043WK', 'BRN 0077922', 'CCRIS 8444', 'DTXSID8047006', '6FO62043WK', '18.beta.-glycyrrhizic acid', 'Glycyrrhizinate', 'CHEMBL441687', 'NSC 2800', 'DTXCID6027006', '4-18-00-05156 (Beilstein Handbook Reference)', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20beta-Carboxy-11-oxo-30-norolean-12-en-3beta-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuron osyl-', 'GLYCYRRHIZIN (II)', 'GLYCYRRHIZIN [II]', 'Glycyrrhitin', 'Dermacrin', '(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', 'GLYCYRRHIZIC ACID (MART.)', 'GLYCYRRHIZIC ACID [MART.]', 'GLYCYRRHIZIC ACID (USP-RS)', 'GLYCYRRHIZIC ACID [USP-RS]', 'NSC167409', 'Glycyram', 'Neo-Umor', 'Acid, Glycyrrhizic', '(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid', 'CAS-1405-86-3', 'Acid, Glycyrrhizinic', '132215-36-2', 'MFCD00065194', 'NSC234419', 'NCGC00183128-01', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid', 'ammonium-glycyrrhizinate', 'Glycyrrhizic acid, 2K', 'beta-Glycyrrhizinic acid', 'GLYCYRRHIZIN [HSDB]', 'SCHEMBL17684', 'alpha-D-glucopyranosiduronic acid, (3 beta,20 beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-', 'BIDD:ER0363', 'GLYCYRRHIZIC ACID [MI]', 'GTPL4688', 'GLYCYRRHIZIC ACID [INCI]', 'Glycyrrhizin (Glycyrrhizic Acid)', 'GLYCYRRHIZIC ACID [WHO-DD]', 'HY-N0184', 'Tox21_111520', 'Tox21_113426', 'Tox21_303493', 'BDBM50185127', 'HMDB:0029843', 's2302', 'AKOS015893086', 'AKOS015969345', 'CCG-270511', 'CS-7695', 'DB13751', 'GM-1292', 'NCGC00257455-01', 'NCGC00386162-01', 'NCGC00386162-02', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '1ST40365', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1- 7-glucopyranuronosyl-', 'AS-13001', 'E958', 'G0150', 'NS00008393', 'AB01566834_01', 'EN300-25023649', 'Q418705', 'Q-201172', 'BRD-K83486494-318-01-5', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE)', 'GLYCYRRHIZIC ACID (GLYCYRRHIZIN) (CONSTITUENT OF LICORICE) [DSC]', 'Glycyrrhizic acid, United States Pharmacopeia (USP) Reference Standard', 'Glycyrrhizic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', '(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylicacid', '(3.beta.,20.beta.)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-.beta.-1- 7-glucopyranuronosyl-.alpha.-D-glucopyranosiduronic acid', '(3.BETA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-.ALPHA.-D-GLUCOPYRANOSIDURONIC ACID', '(3beta,20beta)-20-Carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid', '20BETA-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3BETA-YL-2-O-BE TA-D-GLUCOPYRANURONOSYL-ALPHA-D-GLUCOPYRANOSIDURONIC ACID', 'alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-1-7-glucopyranuronosyl-', 'Dipotassium glycyrrhizinate', '68797-35-3', 'Glycyrrhizic acid', 'Dipotassium glycyrrhizinate', '68797-35-3']	822.403786	2.245600000000003	both	mcedrug	pluskal_fda_drugs_5006_A11_id
CEIJFEGBUDEYSX-FZDBZEDMSA-N	CEIJFEGBUDEYSX	O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1	O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1	Tandospirone	['Tandospirone', '87760-53-0', 'CHEMBL274047', 'DTXSID6048836', 'Metanopirone', 'Tandospirone (INN)', '(3aR,4S,7R,7aS)-2-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'NCGC00182990-01', 'TANDOSPIRONE [INN]', '(1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aalpha,4beta,7beta,7aalpha)-', '190230I669', 'Tandospirone [INN:BAN]', 'tandospirona', 'tandospironum', '(3aR,4S,7R,7aS)-2-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'UNII-190230I669', 'TANDOSPIRONE [MI]', 'GTPL55', 'SCHEMBL49026', 'TANDOSPIRONE [WHO-DD]', 'DTXCID3028762', 'Tandospirone, >=98% (HPLC)', 'CEIJFEGBUDEYSX-FZDBZEDMSA-N', 'CHEBI:145673', 'Tox21_113318', 'AC-754', 'BDBM50099385', 'BDBM50368723', 'MFCD00904852', 'AKOS015966978', 'CS-1709', 'DB12833', 'AS-77283', 'HY-14558', 'CAS-87760-53-0', 'NS00068624', 'D08561', 'A897877', 'Q6151362', '(1R*,2S*,3R*,4S*)-N-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-2,3-NORBORNANEDICARBOXIMIDE', '(1R,2S,6R,7S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione', '(1S,2R,6S,7R)-4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4-aza-tricyclo[5.2.1.0*2,6*]decane-3,5-dione', '3a,4,7,7a-hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-4,7-methano-1H-isoindole-1,3(2H)-dione', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3A.ALPHA.,4.BETA.,7.BETA.,7A.ALPHA.)-', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3AR,4S,7R,7AS)-REL-', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aa,4ss,7ss,7aa)-', 'rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione', 'tandospirone citrate', '112457-95-1', 'SM 3997', 'Sediel', 'Tandospirone citrate [USAN]', 'Tandospirone (citrate)', '0R8E9BWM4J', 'rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione 2-hydroxypropane-1,2,3-tricarboxylate', '(1R*,2S*,3R*,4S*)-N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-2,3-norbornanedicarboximide citrate (1:1)', 'SM-3997 citrate', '2-hydroxypropane-1,2,3-tricarboxylic acid;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', 'UNII-0R8E9BWM4J', 'MFCD01939743', 'metanopirone citrate', 'Tandopsirone citrate', 'Sediel (TN)', '4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aalpha,4beta,7beta,7aalpha)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', 'SCHEMBL121034', 'CHEMBL2103888', 'CHEBI:32182', 'TANDOSPIRONE CITRATE [MI]', 'Tandospirone citrate (JAN/USAN)', 'TANDOSPIRONE CITRATE [JAN]', 'HY-B0061', 'TANDOSPIRONE CITRATE [MART.]', 'TANDOSPIRONE CITRATE [WHO-DD]', 'CS-4598', 'AC-37193', 'BS-52068', 'D01992', 'D83650', 'A910374', 'Q23702074', '(3aR,4S,7R,7aS)-rel-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1H-isoindole-1,3(2H)-dione 2-hydroxy-1,2,3-propanetricarboxylate (1:1)', '2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3A.ALPHA.,4.BETA.,7.BETA.,7A.ALPHA.)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3A.ALPHA.,4.BETA.,7.BETA.,7A.ALPHA.)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', '4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3AR,4S,7R,7AS)-REL-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)', '99095-12-2', 'rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione2-hydroxypropane-1,2,3-tricarboxylate', 'Tandospirone', 'Tandospirone (citrate)', '112457-95-1']	383.232125	1.0292900000000005	positive	mcedrug	pluskal_fda_drugs_5006_A11_id
SKKLOUVUUNMCJE-FQSMHNGLSA-N	SKKLOUVUUNMCJE	NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	bekanamycin	"['bekanamycin', 'Kanamycin B', '4696-76-8', 'Nebramycin V', 'Aminodeoxykanamycin', 'nebramycin factor 5', 'Bekanamycin [INN]', ""2'-Amino-2'-deoxykanamycin"", 'NK 1006', 'NK-1006', '15JT14C3GI', 'DTXSID8023185', 'CHEBI:28098', 'Bekanamycin (INN)', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-(((1R,2S,3S,4R,6S)-4,6-diamino-3-(((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol', '(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', 'Becanamicina', 'Bekanamycine', 'Bekanamycinum', 'Antibiotic derived from Streptomyces kanamyceticus. Kanamycin B', '(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', 'O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine', 'Bekanamycine [INN-French]', 'Bekanamycinum [INN-Latin]', 'Becanamicina [INN-Spanish]', 'UNII-15JT14C3GI', 'NCGC00096063-01', '9CS', 'EINECS 225-170-5', 'BRN 0061646', 'Spectrum_001112', 'Kanamycin B; Bekanamycin', 'Spectrum2_000640', 'Spectrum3_000619', 'Spectrum4_001831', 'Spectrum5_000621', 'KANAMYCIN B [MI]', 'CHEMBL176', 'BEKANAMYCIN [WHO-DD]', 'BSPBio_002158', 'KBioGR_002528', 'KBioSS_001592', 'SCHEMBL158426', 'SPBio_000640', 'DTXCID903185', 'MEGxm0_000486', 'ACon0_001346', 'GTPL12182', 'KBio2_001592', 'KBio2_004160', 'KBio2_006728', 'KBio3_001658', 'SKKLOUVUUNMCJE-FQSMHNGLSA-N', 'HY-B1174', 'Tox21_113194', 'BDBM50368267', 'AKOS030526149', 'CS-4772', 'DB13673', 'SDCCGMLS-0066707.P001', 'NCGC00178790-01', 'CAS-4696-76-8', 'SBI-0052603.P002', 'TOBRAMYCIN IMPURITY A [EP IMPURITY]', 'NS00011539', 'C00825', 'D07497', 'AB00053732_02', 'A924196', 'Antibiotic derived from Streptomyces kanamyceticus', 'Kanamycin B, Antibiotic for Culture Media Use Only', 'Q3637540', 'W-106082', '(1R,2S,3S,4R,6S)-4,6-DIAMINO-3-((3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL)OXY)-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSIDE', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol', '.ALPHA.-D-GLUCOPYRANOSIDE, (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-((3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL)OXY)-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-6))-2-deoxy-', 'bekanamycin', 'Bekanamycin', '4696-76-8']"	483.254042	-7.325000000000009	negative	mcedrug	pluskal_fda_drugs_5006_A11_id
XUJNEKJLAYXESH-REOHCLBHSA-N	XUJNEKJLAYXESH	NC(CS)C(=O)O	N[C@@H](CS)C(=O)O	L-cysteine	"['L-cysteine', 'cysteine', '52-90-4', 'Cystein', 'Thioserine', '(R)-2-Amino-3-mercaptopropanoic acid', '(R)-Cysteine', 'Half-cystine', 'L-(+)-Cysteine', 'L-Cystein', 'Cysteinum', 'Cysteine, L-', '(2R)-2-amino-3-sulfanylpropanoic acid', 'FREE CYSTEINE', 'beta-Mercaptoalanine', 'Half cystine', 'H-Cys-OH', 'cisteina', '2-Amino-3-mercaptopropionic acid', 'Cisteinum', 'L-Cys', 'L-Alanine, 3-mercapto-', 'FEMA No. 3263', '(R)-2-Amino-3-mercaptopropionic acid', 'Cisteinum [Latin]', 'Cysteine [INN]', 'L-2-Amino-3-mercaptopropionic acid', 'Cisteina [Spanish]', 'CCRIS 912', 'L Cysteine', 'NSC-8746', 'L-Zystein', 'alpha-Amino-beta-thiolpropionic acid', 'L-2-Amino-3-mercaptopropanoic acid', 'Cysteinum [INN-Latin]', 'Cisteina [INN-Spanish]', 'beta-Mercaptoalanine, L-', 'CHEBI:17561', 'HSDB 2109', '(2R)-2-amino-3-mercaptopropanoic acid', 'AI3-26559', 'alpha-Amino-beta-thiolpropionic acid, L-', 'alpha-Amino-beta-mercaptopropanoic acid, L-', 'alpha-Amino-beta-mercaptopropionic acid, L-', 'E 920', 'EINECS 200-158-2', 'Propanoic acid, 2-amino-3-mercapto-, (R)-', '2-Amino-3-mercaptopropanoic acid, (R)-', 'Cys', 'E920', 'UNII-K848JZ4886', 'Cysteine HCl', '(R)-(+)-Cysteine', 'CHEMBL863', 'K848JZ4886', 'DTXSID8022876', 'EC 200-158-2', 'Cisteinum (Latin)', 'MFCD00064306', '(+)-2-Amino-3-mercaptopropionic acid', 'Cysteinum (INN-Latin)', 'CYSTEINE (II)', 'CYSTEINE [II]', 'Cisteina (INN-Spanish)', 'E-920', 'CYSTEINE (MART.)', 'CYSTEINE [MART.]', 'Zystein', 'Hcys', 'b-Mercaptoalanine', '(2R)-2-amino-3-mercaptopropanoate', '(2R)-2-amino-3-sulfanylpropanoate', '3-mercapto-L-Alanine', 'ACETYLCYSTEINE IMPURITY B (EP IMPURITY)', 'ACETYLCYSTEINE IMPURITY B [EP IMPURITY]', 'Ecolan', '345909-32-2 (.xH2O)', 'l-cycteine', 'racemic cysteine', '(2R)-2-amino-3-sulfanylpropanoic acid hydrochloride', '2-amino-3-mercaptopropanoate', '1ssq', 'Ecolan (TN)', 'L-Cysteine, 97%', '.beta.-Mercaptoalanine', 'H-Cys-OH HCl H', '(2R)-2-amino-3-sulfanyl-propanoic acid', '1xt8', 'CYSTEINE [HSDB]', 'CYSTEINE [INCI]', 'L-Cysteine (JP17)', 'CYSTEINE [MI]', 'CYSTEINE [VANDF]', 'CYSTEINUM [HPUS]', 'L-CYSTEINE [JAN]', 'bmse000034', 'bmse000975', 'CYSTEINE [WHO-DD]', 'Epitope ID:140791', 'L-CYSTEINE [FHFI]', 'L-CYSTEINE [VANDF]', '2-Amino-3-mercaptopropionate', 'DTXCID302876', 'GTPL4782', 'L-Cysteine, >=97%, FG', 'L-2-Amino-3-mercaptopropanoate', '2-amino-3-mercapto-, (R)-', 'L-Cysteine from non-animal source', 'AIDS002953', '(R)-2-Amino-3-mercaptopropanoate', 'HY-Y0337', 'STR02584', '(R)-2-amino-3-mercapto-Propanoate', 'BDBM50109609', 's5635', '(R)-2-Amino-3-mercaptopropanoicacid', 'AKOS015854128', 'AM81648', 'CCG-266077', 'CS-W009027', 'DB00151', '(R)-2-amino-3-mercapto-Propanoic acid', 'NCGC00248803-01', '.alpha.-Amino-.beta.-thiolpropionic acid', 'L-Cysteine, BioUltra, >=98.5% (RT)', 'R-2-AMINO-3-MERCAPTOPROPIONIC ACID', 'L-Cysteine, SAJ special grade, >=98.5%', 'L-Cysteine, Vetec(TM) reagent grade, 97%', 'NS00008697', 'EN300-52823', 'C-9615', 'C00097', 'D00026', 'M03086', 'Propanoic acid,  2-amino-3-mercapto-, (R)-', 'L-Cysteine, Cell Culture Reagent (H-L-Cys-OH)', 'Q186474', 'Q-201286', 'Q-201328', 'BBAE7AE6-FC21-4D37-808D-C7F7A2BA637F', 'Q27115093', 'F0001-2369', 'F8880-8973', ""Flavor and Extract Manufacturers' Association No. 3263"", 'L-Cysteine, certified reference material, TraceCERT(R)', 'Z760035162', 'L-Cysteine; Acetylcysteine Imp. B (EP); Acetylcysteine Impurity B', 'inverted exclamation markY98%,from non-animal source,for cell culture', 'L-Cysteine, produced by Wacker Chemie AG, Burghausen, Germany, >=98.0%', 'L-Cysteine, from non-animal source, BioReagent, suitable for cell culture, >=98%', 'L-Cysteine hydrochloride', '52-89-1', 'L-Cysteine hydrochloride anhydrous', 'Cystein chloride', 'l-cysteine hcl', 'l-Cysteine.HCl', 'L-CYSTEINE HCl anhydrous', 'L-Cysteine, hydrochloride', 'CYSTEINE HYDROCHLORIDE', 'Cysteine chlorhydrate', '(R)-Cysteine hydrochloride', 'cysteine-hcl', '(R)-2-Amino-3-mercaptopropanoic acid hydrochloride', 'L-(+)-Cysteine hydrochloride', 'Cysteine monohydrochloride', 'Cysteine hydrochloride (anhydrous)', 'L-Cysteine monohydrochloride', '3-Mercaptoalanine hydrochloride', 'CCRIS 3613', 'Cysteine hydrochloride anhydrous', 'Cysteine HCl (anhydrous)', 'NSC 8746', 'EINECS 200-157-7', 'Cysteine, L-, hydrochloride', 'L-Cysteine, HCl', 'WR 348', 'UNII-A9U1687S1S', 'EK 2367', 'AI3-18781', 'A9U1687S1S', 'L-Cysteine, hydrochloride (1:1)', 'L-Cysteine (hydrochloride)', 'Cysteine (as hydrochloride)', 'CYSTEINE HYDROCHLORIDE, ANHYDROUS', 'H-Cys-OH.HCl', 'DTXSID0020367', 'EC 200-157-7', 'L-Cysteine hydrochloride, anhydrous', 'MFCD00064553', 'L-Cysteine hydrochloride hydrate', 'ELCYS', 'NOURESS', 'NSC-755898', 'CYSTEINE HYDROCHLORIDE (II)', 'CYSTEINE HYDROCHLORIDE ANHYDROUS (II)', 'CYSTEINE HYDROCHLORIDE ANHYDROUS [II]', 'Cysteine, L-, monohydrochloride', 'CYSTEINE HYDROCHLORIDE (USP MONOGRAPH)', '(R)-(+)-Cysteine hydrochloride hydrate', 'CYSTEINE HYDROCHLORIDE MONOHYDRATE (EP IMPURITY)', 'CYSTEINE HYDROCHLORIDE MONOHYDRATE (EP MONOGRAPH)', 'cysteine-hydrochloride', 'L-cysteinium chloride', 'l-cysteine chlorhydrate', 'L-Cysteine hydro-chloride', 'L-Cysteine hydrochloride;', 'SCHEMBL18161', 'DTXCID60367', 'L-Cysteinemethyl Hydrochloride', 'L-2-Amino-3-mercaptopropanoic acid monohydrochloride', 'CHEMBL1200630', 'CHEBI:91247', 'HY-Y0337A', 'Tox21_200699', 's4815', 'AKOS015849225', 'CCG-266272', 'CS-W018517', 'CYSTEINE HYDROCHLORIDE [WHO-DD]', 'CAS-52-89-1', 'NCGC00258253-01', '(2R)-2-amino-3-mercapto-propionic acid', 'AC-12796', 'AS-11682', 'L-CYSTEINE HYDROCHLORIDE [USP-RS]', 'L-Cysteine hydrochloride, 98.0-102.0%', 'CYSTEINE HYDROCHLORIDE ANHYDROUS [MI]', '(R)2-Amino-3-thiopropanoic acid hydrochloride', 'E72644', 'EN300-219524', '(R)-2-Amino-3-mercaptopropanoicacidhydrochloride', 'A829298', '(1R)-1-carboxy-2-sulfanylethan-1-aminium chloride', '(2R)-2-amino-3-sulfanylpropanoic acid;hydrochloride', 'J-019666', 'L-Cysteine hydrochloride, anhydrous, >=98% (TLC)', 'W-105789', 'L-Cysteine hydrochloride, anhydrous, >=99.0% (RT)', 'Q27163158', 'L-Cysteine hydrochloride, Vetec(TM) reagent grade, >=98%', '(2R)-2-amino-3-sulfanyl-propanoic acid hydrochloride;H-Cys-OH.HCl', 'L-Cysteine hydrochloride, anhydrous, from non-animal source, BioReagent, suitable for cell culture, >=98.0%', 'L-cysteine', 'L-Cysteine (hydrochloride)', '52-89-1']"	121.019749	-0.6719000000000002	positive	mcedrug	pluskal_fda_drugs_5006_A11_id
XJGVXQDUIWGIRW-UHFFFAOYSA-N	XJGVXQDUIWGIRW	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1	loxapine	['loxapine', '1977-10-2', 'Cloxazepine', 'Oxilapine', 'Loxitane', 'Loxapin', 'Dibenzacepin', 'Dibenzoazepine', 'Adasuve', 'Loxapina', 'Loxapinum', 'Hydrofluoride 3170', 'SUM 3170', 'CL-62362', 'Lossapina', 'Loxapinum [INN-Latin]', 'Loxapina [INN-Spanish]', 'SUM-3170', 'HF3170', 'HF 3170', 'LW 3170', 'Staccato loxapine', 'S-805', 'Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-', '2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine', 'CL 62362', 'CHEBI:50841', 'CL 62,362', 'HSDB 3111', 'LER583670J', 'S 805', 'EINECS 217-835-3', 'CHEMBL831', '2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine', 'BRN 0626753', 'Dibenz(b,f)(1,4)oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-', 'UNII-LER583670J', 'DTXSID7023229', '2-Chloro-11-(4-methylpiperazino)dibenzo(b,f)(1,4)oxazepine', '2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine', '8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine', 'AZ-004', 'Lossapina [DCIT]', '2-Chloro-11-(4-methyl-1-piperazinyl)-dibenz(b,f)(1,4)oxazepine', 'Loxapinum (INN-Latin)', 'Loxapina (INN-Spanish)', 'LOXAPINE (MART.)', 'LOXAPINE [MART.]', 'C18H18ClN3O', 'Loxapine [USAN:INN:BAN]', 'Loxapine (USAN/INN)', '2-chloro-11-(4-methylpiperazin-1-yl)dibenzo(b,f)(1,4)oxazepine', 'Loxapine (water)', 'Loxapine (DMSO)', 'Adasuve (TN)', 'Loxitane Intramuscular', 'Spectrum_000355', 'CL71,563', 'LOXAPINE [HSDB]', 'LOXAPINE [USAN]', 'SpecPlus_000823', '8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine', 'LOXAPINE [INN]', 'LOXAPINE [MI]', 'LOXAPINE [VANDF]', 'Prestwick0_000132', 'Prestwick1_000132', 'Prestwick2_000132', 'Prestwick3_000132', 'Spectrum2_001737', 'Spectrum3_001830', 'Spectrum5_001857', 'LOXAPINE [WHO-DD]', 'Loxitane-C Oral Suspension', 'Lopac0_000720', 'SCHEMBL94146', 'BSPBio_000204', 'BSPBio_003479', 'GTPL205', 'KBioSS_000835', 'DivK1c_006919', 'SPBio_001814', 'SPBio_002143', 'LOXAPINE [ORANGE BOOK]', 'BPBio1_000226', 'DTXCID903229', 'BDBM22871', 'KBio1_001863', 'KBio2_000835', 'KBio2_003403', 'KBio2_005971', 'KBio3_002983', 'N05AH01', 'XJGVXQDUIWGIRW-UHFFFAOYSA-N', 'PDSP1_001058', 'PDSP2_001042', 's5197', 'AKOS030526111', 'CCG-204805', 'CS-1105', 'DB00408', 'SDCCGSBI-0050698.P003', 'QTL1_000050', 'NCGC00021145-01', 'NCGC00021145-02', 'NCGC00021145-03', 'NCGC00021145-04', 'NCGC00021145-05', 'NCGC00021145-06', 'NCGC00021145-07', 'NCGC00021145-08', 'NCGC00021145-23', 'NCGC00022279-03', 'NCGC00022279-04', 'NCGC00022279-05', 'HY-17390', 'MS-24900', 'NS00008936', 'C07104', 'D02340', 'F84888', 'Q58614', 'AB00053735_15', 'AB00053735_16', 'EN300-6479125', 'L001085', 'BRD-K39915878-036-04-6', 'BRD-K39915878-036-05-3', 'BRD-K39915878-036-15-2', '2-Chloro-11-(4-methylpiperazino)dibenz[b,f][1,4]oxazepine', '8-chloro-6-(4-methylpiperazino)benzo[b][1,4]benzoxazepine;succinic acid', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene', '13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene', 'Loxapine (succinate)', '27833-64-3', 'loxapine', 'Loxapine (succinate)', '27833-64-3']	327.11384	2.4112600000000004	positive	mcedrug	pluskal_fda_drugs_5006_A11_id
OGSPWJRAVKPPFI-UHFFFAOYSA-N	OGSPWJRAVKPPFI	NCCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ALENDRONIC ACID	"['ALENDRONIC ACID', 'alendronate', '66376-36-1', 'Fosamax', '(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid', 'Acido alendronico', 'Acide alendronique', 'Acidum alendronicum', 'bisphosphonate', 'Arendal', 'Alendronate acid', '(4-Amino-1-hydroxybutane-1,1-diyl)diphosphonic acid', '(4-Amino-1-hydroxybutylidene)bisphosphonic acid', 'ABDP', 'Acide alendronique [INN-French]', 'Acido alendronico [INN-Spanish]', 'Acidum alendronicum [INN-Latin]', '(4-Amino-1-hydroxybutylidene)diphosphonic acid', '4-Amino-1-hydroxybutane-1,1-diphosphonic Acid', 'Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-', '(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)', 'UNII-X1J18R4W8P', 'MK 217', 'CHEBI:2567', 'X1J18R4W8P', 'HSDB 7990', '4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid)', 'Alendronic acid (INN)', 'MK-217', 'ALENDRONIC-D6 ACID', 'CHEMBL870', 'DTXSID5022568', ""P,P'-(4-Amino-1-hydroxybutylidene)bisphosphonic acid"", '(4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid', 'ALENDRONATE (MART.)', 'ALENDRONATE [MART.]', 'ALENDRONIC ACID [INN]', 'Alendronic acid [INN:BAN]', 'Acide alendronique (INN-French)', 'Acido alendronico (INN-Spanish)', 'Acidum alendronicum (INN-Latin)', ""Phosphonic acid, P,P'-(4-amino-1-hydroxybutylidene)bis-"", 'bisphosphonate, 65', 'NCGC00096054-03', '4-Amino-1-hydroxybutylidene-1,1-bisphosphonate', 'SR-05000001906', '1yhm', 'ABDP-d6', '4-Amino-1-hydroxybutane-1,1-diphosphonate', 'ALENDRONATE [VANDF]', 'BPH 1', 'Oprea1_422906', 'SCHEMBL18898', 'ALENDRONIC ACID [MI]', 'alpha-hydroxy-delta-aminobutylidenediphosphonic acid', 'Phosphonic acid, (4-amino-1-hydroxybutylidene)bis', 'BIDD:GT0180', 'SPECTRUM1505166', 'DTXCID202568', 'GTPL3141', 'BDBM25313', '66376-36-1 (unlabeled)', 'ALENDRONIC ACID [WHO-DD]', 'M05BA04', 'ALENDRONIC ACID [EMA EPAR]', 'HY-B0631', 'HSCI1_000337', 'MFCD00868112', 's5536', 'AKOS001015793', 'DB00630', 'NCGC00096054-01', 'NCGC00096054-04', 'AS-10963', 'SBI-0206778.P001', 'CS-0009566', 'NS00004332', '4-amino-1-hydroxybutylidene-bisphosphonic acid', 'C07752', 'D07119', 'D88506', '4-Amino-1- hydroxybutane-1,1-diphosphonate-d6', 'AB01274863-01', '(4-Amino-1-Hydroxybutylidene)-Bisphosphonic Acid', '4-amino-1-hydroxybutane-1,1-diyldiphosphonic acid', 'A835441', 'Q420057', '2-BUTYLDECAHYDRONAPHTHALENE-1-CARBOXYLICACID', 'Q-200607', 'SR-05000001906-1', '(4-amino-1-hydroxybutane-1,1-diyl)bisphosphonic acid', 'BRD-K75527158-323-01-3', 'Z56771118', '(4-azanyl-1-oxidanyl-1-phosphono-butyl)phosphonic acid', '.ALPHA.-HYDROXY-.DELTA.-AMINOBUTYLIDENEDIPHOSPHONIC ACID', 'Alendronate (sodium hydrate)', 'Alendronate;MK 217;G-704650 Adronat', '(4-Amino-1-hydroxybutane-1,1-diyl)diphosphonic acid, sodium salt', '3-Morpholine-4-chloro-1,2,5-thiadiazole', '121268-17-5', 'ALENDRONIC ACID', 'Alendronate (sodium hydrate)', '121268-17-5']"	249.016725	-1.2732	missing	mcedrug	pluskal_fda_drugs_5006_A11_id
RJFAYQIBOAGBLC-UHFFFAOYSA-N	RJFAYQIBOAGBLC	C[Se]CCC(N)C(=O)O	C[Se]CCC(N)C(=O)O	Selenomethionine	['Selenomethionine', 'DL-Selenomethionine', '1464-42-2', 'Seleno-DL-methionine', '2578-28-1', 'Butanoic acid, 2-amino-4-(methylseleno)-', '2-amino-4-(methylselanyl)butanoic acid', '(+-)-Selenomethionine', 'Methionine, seleno', 'SELENIUM METHIONINE', '2-amino-4-methylselanylbutanoic acid', 'Selenomethionine (van)', '2-amino-4-(methylseleno)butanoic acid', '2-Amino-4-(methylselenyl)butyric acid', 'Butyric acid, 2-amino-4-(methylselenyl)-', '2-Amino-4-(methylseleno)butyric Acid', 'J9V40V4PKZ', 'Selenomethionine [USAN]', 'DTXSID7040609', 'CHEBI:27585', 'NCGC00159438-02', 'CCRIS 3970', '(R)-2-Amino-4-(methylselanyl)butanoic acid', 'HSDB 3564', 'EINECS 215-977-0', 'UNII-J9V40V4PKZ', 'Seleno-DL-methionine;DL-Selenomethionine', 'MFCD00063089', '2-amino-4-methylselanyl-butanoic acid', '(s)-(+)-2-amino-4-(methylseleno)butanoic acid', 'Selenomethionine[75Se]', '(S)-2-Amino-4-(methylselenyl)butyric acid', 'bmse000291', 'SCHEMBL63321', 'SELENOMETHIONINE, DL-', 'SELENOMETHIONINE DL-FORM', '(+/-)-SELENOMETHIONINE', 'CHEMBL1474517', 'DTXCID5020609', 'RJFAYQIBOAGBLC-UHFFFAOYSA-N', 'DL-SELENOMETHIONINE [HSDB]', 'BCP24111', 'HY-B1000', 'Tox21_111668', 'DL-SELENOMETHIONINE [WHO-DD]', 'NSC172801', 'NSC724226', '2-amino-4-(methylseleno)-butanoicaci', 'SELENOMETHIONINE DL-FORM [MI]', 'AKOS015854582', 'CS-4494', 'NSC-172801', 'NSC-724226', 'Seleno-DL-methionine, >=99% (TLC)', 'NCGC00159438-03', 'CAS-1464-42-2', 'D92258', 'A818011', 'Q415925', 'Seleno-DL-methionine, certified reference material, TraceCERT(R)', 'Selenomethionine', 'Selenomethionine', '1464-42-2']	196.9955	-0.0409999999999999	positive	mcedrug	pluskal_fda_drugs_5006_A11_id
FFEARJCKVFRZRR-UHFFFAOYSA-N	FFEARJCKVFRZRR	CSCCC(N)C(=O)O	CSCCC(N)C(=O)O	DL-METHIONINE	['DL-METHIONINE', '59-51-8', 'Racemethionine', 'methionine', 'Acimetion', 'Lobamine', 'Urimeth', 'Banthionine', 'Cynaron', 'Meonine', 'Mertionin', 'Metione', 'Pedameth', 'Dyprin', 'Neston', 'DL-Methioninum', '(+-)-Methionine', '2-amino-4-(methylthio)butanoic acid', 'D,L-methionine', 'H-DL-Met-OH', 'Methionine, DL-', 'DL-2-Amino-4-(methylthio)butanoic acid', 'FEMA No. 3301', '(+/-)-Methionine', '2-amino-4-methylsulfanylbutanoic acid', 'Methionine dl-form', '2-amino-4-(methylsulfanyl)butanoic acid', 'NSC 9241', '2-Amino-4-(methylthio)butyric acid', 'Methilonin', 'Racemethionine [USAN]', 'CCRIS 3717', 'dl-methionin', 'DL-2-Amino-4-(methylthio)-butyric acid', 'alpha-Amino-gamma-methylmercaptobutyric acid', 'NSC-9241', 'EINECS 200-432-1', 'UNII-73JWT2K6T3', 'MFCD00063096', 'DL-2-Amino-4-(methylthio)butyric acid', '73JWT2K6T3', 'CHEBI:16811', 'alpha-Amino-gamma-(methylthio)butyric acid', 'AI3-18475', '26062-47-5', 'DL-Methionine (Racemethionine)', 'Racemethionine [USAN:USP:NF]', 'DTXSID9020821', 'DL-Methionine-3,3,4,4-d4', '(+/-)-2-Amino-4-(methylmercapto)butyric acid', '2-Amino-4-methylthiobutanoic acid', 'NSC22946', '2-Amino-4-(methylmercapto)butyric acid', 'NCGC00159431-02', 'DL-Methionine (JAN)', 'Racemethionine (USAN)', '.alpha.-Amino-.gamma.-methylmercaptobutyric acid', 'DL-METHIONINE [JAN]', 'Hmet', 'R-Methionine', 'Methionine, amorphous', 'Racemethionine (USAN:USP:NF)', 'RACEMETHIONINE (USP-RS)', 'RACEMETHIONINE [USP-RS]', 'Methionine DL-', 'Padameth', 'Petameth', 'Amurex', 'dl-Methionine; (2RS)-2-amino-4-(methylsulfanyl)butanoic acid', 'Metion', 'Methio-Form', 'NSC-45689', 'DL-Methionine;', 'Padameth (TN)', 'alpha-Amino-gamma-methylmercaptobutyric acid (VAN)', 'DL-Met', 'DL-2-Amino-4-methylthiobutanoic acid', 'Racemethionine, USAN', '2-amino-4-methylsulfanyl-butanoic acid', '7005-18-7', 'METHIONINE,L-', '2-amino-4-(methylthio)-butyric acid', '(.+-.)-Methionine', '(.+/-.)-Methionine', 'Met248', 'DL-Methionine, >=99%', 'SCHEMBL4225', 'DL-METHIONINE [FCC]', 'WLN: QVYZ2S1 -L', 'DTXCID50821', 'D,L-METHIONINE [FHFI]', 'DL-METHIONINE [MART.]', 'CHEMBL274119', 'DL-METHIONINE [WHO-DD]', 'DL-METHIONINE [WHO-IP]', 'H3CSCH2CH2CH(NH2)COOH', 'METHIONINE DL-FORM [MI]', 'BDBM86195', 'FEMA 3301', 'NSC9241', 'DL-CH3SCH2CH2CH(NH2)COOH', 'DL-Methionine, 99%, FCC, FG', 'CAS_6137', 'DL-METHIONINE [EP IMPURITY]', 'HY-N0325', 'NSC_6137', 'NSC45689', 'Tox21_111663', 'CAS_84815', 'DL-METHIONINE [EP MONOGRAPH]', 'DL-Methionine, >=99.0% (NT)', 'NSC_84815', 'NSC118113', 'NSC522406', 's9344', '2-amino-4-(methylthio) butyric acid', '2-amino-4-methylsulfanyl-butyric acid', 'AKOS000118924', 'AKOS016050523', 'DL-METHIONINUM [WHO-IP LATIN]', 'CCG-266195', 'DB13972', 'NSC-118113', 'NSC-522406', 'CAS-59-51-8', 'Butyric acid, 2-amino-4-(methylthio)-', 'NCGC00159431-03', 'NCGC00159431-04', 'DS-16180', 'SY004418', 'L(-)-Amino-.gamma.-methylthiobutyric acid', '.gamma.-Methylthio-.alpha.-aminobutyric acid', 'AM20100433', 'CS-0008889', 'M0463', 'NS00006428', 'EN300-17984', 'C01733', 'D04983', 'D72471', 'DL-Methionine, SAJ special grade, >=99.0%', 'DL-Methionine, Vetec(TM) reagent grade, 98%', 'L-.gamma.-Methylthio-.alpha.-aminobutyric acid', 'Z00115', 'AB00373904-02', 'Q180341', 'SR-01000944495', 'J-300193', 'L-.alpha.-Amino-.gamma.-methylmercaptobutyric acid', 'Q-201029', 'SR-01000944495-1', 'Z57127440', 'F0001-1544', 'C6115881-E914-4EA8-A21A-DCBF67783824', 'DL-Methionine, European Pharmacopoeia (EP) Reference Standard', 'Racemethionine, United States Pharmacopeia (USP) Reference Standard', '33807-07-7', 'DL-Methionine, BioReagent, suitable for cell culture, suitable for insect cell culture, >=99%', 'DL-METHIONINE', 'DL-Methionine', '59-51-8']	149.05105	0.1513999999999998	positive	mcedrug	pluskal_fda_drugs_5006_A11_id
VVNCNSJFMMFHPL-VKHMYHEASA-N	VVNCNSJFMMFHPL	CC(C)(S)C(N)C(=O)O	CC(C)(S)[C@@H](N)C(=O)O	D-Penicillamine	['D-Penicillamine', 'penicillamine', '52-67-5', 'D-(-)-Penicillamine', 'Cuprimine', '3-Mercapto-D-valine', 'Depen', '(2S)-2-Amino-3-methyl-3-sulfanylbutanoic acid', 'D-Penamine', 'Artamine', 'Cuprenil', 'D-Valine, 3-mercapto-', 'D-Mercaptovaline', '(-)-Penicillamine', 'Mercaptovaline', 'Penicillamin', 'Cupripen', 'Depamine', 'Kuprenil', 'Mercaptyl', 'Pendramine', 'Perdolat', 'Trolovol', 'D-3-Mercaptovaline', '(S)-3,3-Dimethylcysteine', 'Penicillaminum', 'Penicilamina', 'Sufirtan', 'beta-Thiovaline', 'D-beta,beta-Dimethylcysteine', '3-sulfanyl-D-valine', 'beta,beta-Dimethylcysteine', '(S)-Penicillamin', '(S)-Penicillamine', 'd,3-Mercaptovaline', 'Penicillamina', 'Reduced penicillamine', 'Reduced D-penicillamine', 'Dimethylcysteine', '(D)-PENICILLAMINE', 'Sufortan', 'Penicilamina [INN-Spanish]', 'Penicillaminum [INN-Latin]', '(S)-2-amino-3-mercapto-3-methylbutanoic acid', 'Metalcaptase', 'Distamine', 'Valine, 3-mercapto-, D-', 'D-Penicilamine', 'CCRIS 2904', 'CHEBI:7959', 'Penicillamina [DCIT]', 'HSDB 3378', 'UNII-GNN1DV99GX', '3,3-Dimethyl-D-cysteine', 'GNN1DV99GX', 'EINECS 200-148-8', 'NSC 81549', 'alpha-Amino-beta-methyl-beta-mercaptobutyric acid', 'DTXSID6037069', 'Penicillamine (Cuprimine)', 'MFCD00064302', 'NSC-81549', 'CHEMBL1430', 'DTXCID4017069', 'D-(-)-2-Amino-3-mercapto-3-methylbutanoic acid', 'NSC81549', 'NCGC00024359-04', 'Penicillamine [USAN:USP:INN:BAN:JAN]', 'D Penicillamine', 'Penicilamina (INN-Spanish)', 'Penicillaminum (INN-Latin)', 'D 3 Mercaptovaline', 'PENICILLAMINE (MART.)', 'PENICILLAMINE [MART.]', 'PENICILLAMINE (USP-RS)', 'PENICILLAMINE [USP-RS]', 'PENICILLAMINE (EP IMPURITY)', 'PENICILLAMINE [EP IMPURITY]', 'PENICILLAMINE (EP MONOGRAPH)', 'PENICILLAMINE [EP MONOGRAPH]', 'beta,beta Dimethylcysteine', 'dimethyl cysteine', 'PENICILLAMINE (USP MONOGRAPH)', 'PENICILLAMINE [USP MONOGRAPH]', 'Cuprimine (TN)', 'Penicillamine (USAN:USP:INN:BAN:JAN)', 'D-beta-Mercaptovaline', 'Depen (TN)', 'D(-)PENICILLAMINE HYDROCHLORIDE', 'SR-01000000262', '(2S)-2-amino-3-methyl-3-sulfanyl-butanoic acid', 'Distamine (*Hydrochloride*)', 'Kelatin', 'Atamir', 'd-penicillamin', 'Penicillamine (JAN/USP/INN)', 'Metalcaptase (*Hydrochloride*)', 'penicillamine-(d)', '3-Thio-D-valine', 'Penicillamine,(S)', '771431-20-0', 'penicillamine-(racemic)', 'Spectrum_000283', 'Spectrum2_001029', 'Spectrum3_000541', 'Spectrum4_000470', 'Spectrum5_001196', 'PENICILLAMINE [MI]', 'Epitope ID:113237', 'P-1280', 'PENICILLAMINE [INN]', 'PENICILLAMINE [JAN]', 'SCHEMBL4343', 'PENICILLAMINE [HSDB]', 'PENICILLAMINE [USAN]', 'BSPBio_002181', 'KBioGR_000920', 'KBioSS_000763', 'PENICILLAMINE [VANDF]', 'cid_92173', 'DivK1c_000314', 'SPBio_001217', 'D-Penicillamine, 98-101%', 'PENICILLAMINE [WHO-DD]', 'GTPL7264', 'BDBM39346', 'KBio1_000314', 'KBio2_000763', 'KBio2_003331', 'KBio2_005899', 'KBio3_001681', 'M01CC01', 'NINDS_000314', 'PENICILLAMINE [ORANGE BOOK]', 'BCP17247', 'HY-B0300', 'STR02534', 'Tox21_110899', 'BDBM50217941', 's1853', 'AKOS006237201', 'AM83710', 'CCG-266197', 'DB00859', 'CAS-52-67-5', 'IDI1_000314', 'SMP1_000042', 'NCGC00018283-01', 'NCGC00024359-05', 'NCGC00024359-06', 'NS00008268', 'P0147', 'EN300-52608', 'C07418', 'D00496', 'M06142', 'P15236', 'Q421239', 'SR-01000000262-3', 'SR-01000000262-4', 'Z234896485', '(2S)-2-amino-3-mercapto-3-methyl-butyric acid;hydrochloride', '(2S)-2-amino-3-mercapto-3-methylbutanoic acid;hydrochloride', '(2S)-2-azanyl-3-methyl-3-sulfanyl-butanoic acid;hydrochloride', 'Penicillamine, European Pharmacopoeia (EP) Reference Standard', '(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid3-sulfanyl-D-valine', 'Penicillamine, United States Pharmacopeia (USP) Reference Standard', 'D-Penicillamine', 'Penicillamine', '52-67-5']	149.05105	0.1066999999999998	positive	mcedrug	pluskal_fda_drugs_5006_A12_id
XRQDFNLINLXZLB-CKIKVBCHSA-N	XRQDFNLINLXZLB	CCC(CC)C(NC(C)=O)C1C(N=C(N)N)CC(C(=O)O)C1O	CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N	Peramivir	"['Peramivir', '330600-85-6', '229614-55-5', 'BCX-1812', 'Rapiacta', 'RWJ-270201', 'RAPIVAB', '(1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid', 'Peramivir anhydrous', '(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid', 'CHEBI:85202', 'BCX1812', 'BCX 1812', 'Peramivir, (+/-)-', 'RWJ270201', '(1S,2S,3R,4R)-4-carbamimidamido-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid', 'RWJ 270201', '9ZS94HQO3B', '229614-56-6', 'IDL9Q29886', '330600-85-6 (free)', '3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID', ""3-(1'-acetylamino-2'-ethyl)butyl-4-((aminoimino)methyl)amino-2-hydroxycyclopentane-1-carboxylic acid"", 'BCZ', '(1S,2S,3S,4R)-4-[(DIAMINOMETHYLIDENE)AMINO]-3-[(1S)-1-ACETAMIDO-2-ETHYLBUTYL]-2-HYDROXYCYCLOPENTANE-1-CARBOXYLIC ACID', 'Cyclopentanecarboxylic acid, 3-[(1S)-1-(acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxy-, (1S,2S,3R,4R)-', '(+/-)-Peramivir', 'Peramivir [USAN:INN]', 'UNII-9ZS94HQO3B', 'PeramiFlu', 'UNII-IDL9Q29886', 'S-021812', 'Cyclopentanecarboxylic acid, 3-((1S)-1-(acetylamino)-2-ethylbutyl)-4-((aminoiminomethyl)amino)-2-hydroxy-, (1S,2S,3R,4R)-', 'RWJ-270201;BCX-1812', 'PERAMIVIR [INN]', 'PERAMIVIR [MI]', 'SCHEMBL744373', 'BDBM5024', 'CHEMBL139367', 'SCHEMBL12795462', 'DTXSID10904727', 'BCPP000117', 'BDBM50181441', 'HY-17015A', 'AKOS016007760', 'AKOS037652424', 'PERAMIVIR (+/-)-FORM [MI]', 'CS-0638', 'DB06614', 'DT-0029', 'NCGC00346433-06', 'NCGC00346433-07', '(1s,2s,3r,4r)-3-((1s)-1-acetylamino-2-ethylbutyl))-4-((aminoiminomethyl)amino)-2-hydroxycyclopentane', '(1S,2S,3R,4R)-3-((S)-1-acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentane-1-carboxylic acid', 'AC-22715', 'Cyclopentanecarboxylic acid, 3-((1R)-1-(acetylamino)-2-ethylbutyl)-4-((aminoiminomethyl)amino)-2-hydroxy-, (1R,2R,3S,4S)-rel-', 'NS00069710', 'P2892', 'W19713', 'AB01566838_01', 'EN300-7412041', 'A896277', 'Q412734', '(-)-(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylbutyl]-4-{[amino(imino)methyl]amino}-2-hydroxycyclopentanecarboxylic Acid', '(1S,2R,3R,4R)-3-(1-acetamido-2-ethyl-butyl)-4-(diaminomethylideneamino)-2-hydroxy-cyclopentane-1-carboxylic acid', '(1S,2S,3R,4R)-3-((1S)-1-ACETYLAMINO-2-ETHYLBUTYL)-4-((AMINOIMINOMETHYL)AMINO)-2-HYDROXYCYCLOPENTANECARBOXYLIC ACID', '(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxycyclopentanecarboxylic acid trihydrate', '(1S,2S,3R,4R)-3-[(1S)-1-(ACETYLAMINO)-2-ETHYLBUTYL]-4-{[AMINO(IMINO)METHYL]AMINO}-2-HYDROXYCYCLOPENTANE-1-CARBOXYLIC ACID', '(1S,2S,3R,4R)-3-[(1S)-1-(acetylamino)-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid', '(1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethyl-butyl]-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid', '(1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentane-1-carboxylic acid', 'CYCLOPENTANECARBOXYLIC ACID, 3-((1S)-1-(ACETYLAMINO)-2-ETHYLBUTYL)-4-((AMINOIMINOMETHYL)AMINO)-2-HYDROXY-, (1R,2R,3S,4S)-REL-', 'Peramivir trihydrate', '1041434-82-5', 'Peramivir (trihydrate)', 'Peramivir hydrate', 'Peramivir [USAN]', 'BCX 1812 trihydrate', 'QW7Y7ZR15U', 'Peramivir hydrate (JAN)', '(1S,2S,3R,4R)-3-((S)-1-acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentane-1-carboxylic acid trihydrate', '(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate', 'PERAMIVIR HYDRATE [JAN]', '(1S,2S,3R,4R)-3-((1S)-1-acetamido-2-ethylbutyl)-4-((amino(imino)methyl)amino)-2-hydroxycyclopentanecarboxylic acid trihydrate', '(1S,2S,3R,4R)-3-((S)-1-acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid trihydrate', 'RWJ 270201 trihydrate', 'UNII-QW7Y7ZR15U', 'PeramivirTrihydrate', 'Rapivab (TN)', 'Peramivir Trihydrate?', 'RWJ 270201 trihydrate;BCX 1812 trihydrate', 'Peramivir (USAN/INN)', 'PERAMIVIR [VANDF]', 'PERAMIVIR [MART.]', 'PERAMIVIR [WHO-DD]', 'PERAMIVIR [ORANGE BOOK]', 'CHEMBL3989402', 'DTXSID60146317', 'PERAMIVIR TRIHYDRATE [MI]', 'EX-A4007', 'MFCD22417093', 's2716', 'PERAMIVIR TRIHYDRATE [WHO-DD]', 'AKOS027251087', 'CS-0732', 'DS-10102', 'HY-17015', 'D03829', 'J-501019', 'BCX-1812;RWJ-270201;S-021812', 'Q47495829', '(2S)-3-((S)-1-acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid', '(1S,2S,3R,4R)-3-((1S)-1-ACETYLAMINO-2-ETHYLBUTYL)-4-((AMINOIMINOMETHYL)AMINO)-2-HYDROXYCYCLOPENTANECARBOXYLIC ACID, TRIHYDRATE', 'CYCLOPENTANECARBOXYLIC ACID, 3-((1S)-1-(ACETYLAMINO)-2-ETHYLBUTYL)-4-((AMINOIMINOMETHYL)AMINO)-2-HYDROXY-, HYDRATE (1:3), (1S,2S,3R,4R)-', 'Peramivir', 'Peramivir (trihydrate)', '1041434-82-5']"	328.211055	-0.3490999999999974	both	mcedrug	pluskal_fda_drugs_5006_A12_id
WQABCVAJNWAXTE-UHFFFAOYSA-N	WQABCVAJNWAXTE	OCC(S)CS	OCC(S)CS	DIMERCAPROL	['DIMERCAPROL', '2,3-Dimercapto-1-propanol', '59-52-9', '2,3-Dimercaptopropanol', 'Dithioglycerine', 'Dicaptol', 'Sulfactin', '2,3-Dithiopropanol', 'dimercaptopropanol', '1,2-Dithioglycerol', 'Dimersol', 'Antoxol', 'Panobal', 'British Anti-Lewisite', 'British antilewisite', 'Dimercaprolum', 'Dithioglycerol', '1-Propanol, 2,3-dimercapto-', '1,2-Dimercapto-3-propanol', '3-Hydroxy-1,2-propanedithiol', 'Dimercaprol propanol', '2,3-Dimercaptol-1-propanol', 'BAL', 'Usaf me-1', '2,3-Dimercaptopropan-1-ol', 'alpha,beta-Dithioglycerol', '2,3-bis(sulfanyl)propan-1-ol', 'Dimerkaprol', '2,3-Mercaptopropanol', 'Glycerol, 1,2-dithio-', '1-Propanol, 2,3-dimercapto', '2,3-Mercaptopropan-1-ol', 'NSC 4646', '2,3-disulfanylpropan-1-ol', 'NSC 39515', 'CHEBI:64198', 'NSC-4646', '2,3-dithiopropan-1-ol', 'NSC-39515', 'Dimercaptol', '2,3,-dimercapto-1-propanol', '2,3-dimercapto-propan-1-ol', '.alpha.,.beta.-Dithioglycerol', '0CPP32S55X', 'DTXSID5040461', 'NSC4646', 'Glycerol,2-dithio-', 'MFCD00004864', '2,3-Dimercapto-1-propanol; Dithioglycerol', 'WLN: SH1YSH1Q', '1-Propanol,3-dimercapto-', 'Sulfactin (VAN)', 'Dimerkaprol [Czech]', 'Dimercaprolo [DCIT]', 'Dithioglycerol (VAN)', 'Dimercaprolo', 'Dimercaptopropanol (VAN)', 'DMP (VAN)', 'Dimercaprolum [INN-Latin]', '2,3-Dimercapro', 'NSC16865', 'CCRIS 3616', 'HSDB 4004', 'EINECS 200-433-7', 'BRN 1732058', 'dithiopropanol', 'UNII-0CPP32S55X', 'AI3-61820', 'Anti-Lewisite', 'Dimercaprol [USP:INN:BAN:JAN]', 'Spectrum_001965', '2, 3-dimercaptopropanol', 'DIMERCAPROL [MI]', 'Spectrum2_001218', 'Spectrum4_001275', 'Spectrum5_001622', 'DIMERCAPROL [INN]', 'DIMERCAPROL [JAN]', 'DIMERCAPROL [HSDB]', 'DIMERCAPROL [VANDF]', 'BAL (TN)', 'CHEMBL1597', 'DIMERCAPROL [MART.]', 'SCHEMBL15969', 'DIMERCAPROL [WHO-DD]', 'DIMERCAPROL [WHO-IP]', 'KBioGR_001890', 'KBioSS_002524', '2,3 -dimercapto-1-propanol', '4-01-00-02770 (Beilstein Handbook Reference)', 'DivK1c_000997', 'SPBio_001036', '2,3-Disulfanyl-1-propanol #', 'Dimercaprol (JP17/USP/INN)', 'DTXCID3020461', 'HMS503G15', 'KBio1_000997', 'KBio2_002516', 'KBio2_005084', 'KBio2_007652', 'DIMERCAPROL [ORANGE BOOK]', 'NINDS_000997', 'DIMERCAPROL [EP MONOGRAPH]', 'Pharmakon1600-01500252', 'DIMERCAPROL [USP MONOGRAPH]', 'BCP18145', 'HY-B1285', 'NSC39515', 'Tox21_110014', 'BDBM50103608', 'CCG-39156', 'DIMERCAPROLUM [WHO-IP LATIN]', 'NSC760094', 's4446', 'AKOS015895110', 'DB06782', 'NSC-760094', 'CAS-59-52-9', 'IDI1_000997', 'NCGC00013216-01', 'NCGC00344527-01', 'LS-12962', 'NCI60_001345', 'SBI-0051351.P002', 'CS-0013059', 'D0621', 'NS00008126', 'C02924', 'D00167', 'D89691', 'AB00051971_02', '2,3-Dimercapto-1-propanol, >=98% (iodometric)', 'Q413968', 'SR-05000001839', 'SR-05000001839-1', 'W-105317', 'InChI=1/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H', 'DIMERCAPROL', 'Dimercaprol', '59-52-9']	124.001657	0.2069	missing	mcedrug	pluskal_fda_drugs_5006_A12_id
IICCLYANAQEHCI-UHFFFAOYSA-N	IICCLYANAQEHCI	O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl	O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl	Rose Bengal lactone	"['Rose Bengal lactone', '4159-77-7', 'C.I. Solvent Red 141', 'Solvent Red 141', 'Bengal Rose B', ""4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one"", 'BIU7Q7W2SH', 'C.I.45440:1', ""4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-"", 'UNII-BIU7Q7W2SH', 'Rose Bengal RB', 'rose-bengal-lactone', 'EINECS 223-993-4', ""4,5,6,7-Tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetrakis((131I)iodo)-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one"", 'ROSE BENGAL ACID', 'BLUE 7', 'Rose Bengal lactone, 95%', 'SCHEMBL928171', 'CHEMBL1160160', 'DTXSID0048426', ""4,5,6,7-tetrachloro-2',4',5',7'-tetraiodofluorescein"", 'MFCD00013321', 'AKOS024319172', 'DB14214', 'NCGC00166255-01', 'SY310586', '1-[4-(4-Methoxyphenoxy)phenyl]-1-ethanone', 'NS00083451', 'Q11350933', ""FLUORESCEIN, 4,5,6,7-TETRACHLORO-2',4',5',7'-TETRAIODO-"", '4,5,6,7-Tetrachloro-2 inverted exclamation mark ,4 inverted exclamation mark ,5 inverted exclamation mark ,7 inverted exclamation mark -tetraiodofluorescein', '4,5,6,7-Tetrachloro-2 inverted exclamation marka,4 inverted exclamation marka,5 inverted exclamation marka,7 inverted exclamation marka-tetraiodofluorescein', ""4,5,6,7-Tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one"", 'BENZOIC ACID, 2,3,4,5-TETRACHLORO-6-(6-HYDROXY-2,4,5,7-TETRAIODO-3-OXO-3H-XANTHEN-9-YL)-', 'Rose Bengal (sodium)', 'Rose bengal, indicator', 'HY-D0214', 'CS-0010126', 'CS-0169060', '632-69-9', 'Rose Bengal lactone', 'Rose Bengal (sodium)', '632-69-9']"	971.499176	6.629320000000002	both	mcedrug	pluskal_fda_drugs_5006_A12_id
COUYJEVMBVSIHV-SFHVURJKSA-N	COUYJEVMBVSIHV	COc1ccc(CC(C)(C)NCC(O)c2c3OCC(=O)Nc3cc(O)c2)cc1	COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1	OLODATEROL	['OLODATEROL', '868049-49-4', 'BI-1744', 'BI 1744', 'Olodaterol Free Base', 'Striverdi', '6-Hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-2H-1,4-benzoxazin-3(4H)-one', 'UNII-VD2YSN1AFD', 'VD2YSN1AFD', 'CHEBI:82700', '868049-49-4 (free base)', '(R)-6-hydroxy-8-(1-hydroxy-2-((1-(4-methoxyphenyl)-2-methylpropan-2-yl)amino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one', '6-Hydroxy-8-((1R)-1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-2H-1,4-benzoxazin-3(4H)-one', '6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one', 'Striverdi respimat (TN)', '2H-1,4-BENZOXAZIN-3(4H)-ONE, 6-HYDROXY-8-((1R)-1-HYDROXY-2-((2-(4-METHOXYPHENYL)-1,1-DIMETHYLETHYL)AMINO)ETHYL)-', '6-HYDROXY-8-((1R)-1-HYDROXY-2-((1-(4-METHOXYPHENYL)-2-METHYLPROPAN-2-YL)AMINO)ETHYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE', '6-hydroxy-8-(1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-2H-1,4-benzoxazin-3(4H)-one', '6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one', 'Olodaterol [USAN:INN]', 'olodaterolum', '6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one', 'OLODATEROL [MI]', 'OLODATEROL [INN]', 'Olodaterol (USAN/INN)', 'OLODATEROL [USAN]', 'OLODATEROL [VANDF]', 'Olodaterol (BI 1744)', 'OLODATEROL [WHO-DD]', 'SCHEMBL560926', 'CHEMBL605846', 'GTPL7543', 'R03AC19', 'DTXSID601024792', 'AMY16614', 'BCP11473', 'EX-A1729', 'BDBM50569861', 'BI1744', 's4485', 'OLODATEROL HYDROCHLORIDE [JAN]', 'AKOS026674098', 'CS-6275', 'DB09080', 'NCGC00522533-01', 'AC-29048', 'AS-74944', 'HY-14301', 'NS00099357', 'C76830', 'D10145', 'EN300-20331067', 'Q7088466', '2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-((1R)-1-hydroxy-2-((2-(4-methoxyphenyl)- 1,1-dimethylethyl)amino)ethyl)-', 'OLODATEROL', 'Olodaterol', '868049-49-4']	386.184172	0.4987400000000008	both	mcedrug	pluskal_fda_drugs_5006_A12_id
SBUJHOSQTJFQJX-NOAMYHISSA-N	SBUJHOSQTJFQJX	NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O	kanamycin	"['kanamycin', 'KANAMYCIN A', '59-01-8', 'Kanamycin Base', 'Kanamicina', 'Kanamycine', 'Kanamycinum', 'KanamycinA', 'KM (the Antibiotic)', '8063-07-8', 'CHEBI:17630', 'HSDB 3107', 'EINECS 200-411-7', 'UNII-EQK9Q303C5', 'BRN 0061647', 'EQK9Q303C5', ""4,6-Diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside"", 'Kanamycin A monosulfate', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol', 'KAN', 'DTXSID3023184', ""Glucopyranoside, 4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-, D-"", 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1,4))-2-deoxy-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4))-2-deoxy-', ""4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside"", 'Kanamicina [Italian]', 'Kanamycin [INN:BAN]', 'Kanamycine [INN-French]', 'Kanamycinum [INN-Latin]', '(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside', '(1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol', '2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-', 'O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine', 'UNII-RUC37XUP2P', 'Kanamycins', 'Kanamycin Complex', 'Kanamycin,(S)', 'Liposomal Kanamycin', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol', 'Kanamycinum (Latin)', 'Kanamycin A Deuterated', 'Prestwick3_000394', 'Kantrex (1:1 sulfate)', 'Klebcil (1:1 sulfate)', 'KANAMYCIN A [MI]', 'RUC37XUP2P', 'KANAMYCIN A [HSDB]', 'SCHEMBL2735', 'CHEMBL1384', 'BSPBio_000607', 'DivK1c_000024', 'KANAMYCIN A [WHO-IP]', 'BPBio1_000669', 'CHEBI:6104', 'DTXCID503184', 'DTXSID2041171', 'GTPL12132', 'KBio1_000024', 'A07AA08', 'J01GB04', 'S01AA24', 'NINDS_000024', 'EINECS 232-512-7', 'BDBM50031282', 'AKOS025293505', 'DB01172', 'IDI1_000024', 'SMP2_000007', 'NCGC00179506-01', 'NCGC00179506-05', 'AS-14003', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1.fwdarw.6)-O-[6-amino-6-deoxy-.alpha.-D-glucopyranosyl-(1.fwdarw.4)]-2-deoxy-', 'HY-16566', 'AB00513827', 'CS-0006792', 'NS00098990', 'C01822', 'K-0250', 'EN300-19735925', 'BRD-K08327065-065-01-9', 'Q27094615', 'Kanamycin sulfate, Antibiotic for Culture Media Use Only', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-((1R,2R,3S,4R,6S)-4,6-diamino-3-((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2-hydroxycyclohexyloxy)tetrahydro-2H-pyran-3,4,5-triol', 'ANTIBIOTIC COMPLEX FROM STREPTOMYCES KANAMYCETICUS CONTAINING KANAMYCIN A (MAJOR), KANAMYCIN B AND KANAMYCIN C', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXY-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.4))-2-deoxy-', 'O-3-Amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[6-amino-6-deoxy-.alpha.-D-glucopyranosyl-(1->4)]-2-deoxy-D-streptamine', 'Kanamycin sulfate', '25389-94-0', 'Kanamycin A sulfate', 'Kanamycin monosulfate', 'Kanamycin (sulfate)', 'Kanamycin acid sulfate', 'Kanamycin A sulphate', 'Ophtalmokalixan', '133-92-6', 'Kanamycin Monosulphate', '3847-27-6', 'J80EX28SMQ', 'Kanamycin monosulfate [JAN]', 'CHEBI:6109', 'DTXSID1047524', 'NSC-757068', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol;sulfuric acid', 'DTXCID9027524', 'Cristalomicina', 'Kanabristol', 'Kanamytrex', 'Otokalixin', 'Cantrex', 'Kanacedin', 'Kanaqua', 'Kanasig', 'Kanatrol', 'Kanescin', 'Kanicin', 'Kannasyn', 'Kantrim', 'kanamycin sulfate monohydrate', 'Kano', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-3-(((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4,5-triol sulfate', 'Kanamycin sulfate [JAN]', 'UNII-J80EX28SMQ', 'Kanamycin sulfate [USP:JAN]', 'MFCD00070253', 'Kanamycin sulfate from Streptomyces kanamyceticus, Animal Component-free', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-->6)-O-[6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-->4)]-2-deoxy-, sulfate (1:1)', 'EINECS 223-347-1', 'EINECS 246-933-9', 'Kantrex (TN)', 'Kanamycini monosulfas', 'KANAMYCIN, SULFATE (1:1) (salt)', 'Kanamycin sulfate (TN)', 'Kanamycin sulfate (USP)', 'NCGC00016792-01', 'Kanamycin Sulfate Solution', 'Kanamycin sulfate (JP17)', 'Kanamycin sulphate (1:1)', 'CAS-25389-94-0', 'CHEMBL1446', 'SCHEMBL65538', 'KANAMYCIN MONO SULFATE', 'Kanamycin monosulfate (JP17)', 'HMS500B06', 'KUC109575AC', 'KANAMYCIN A SULFATE [MI]', 'KANAMYCIN SULFATE [VANDF]', 'HMS2096O09', 'HMS3713O09', 'KANAMYCIN SULFATE [USP-RS]', 'KANAMYCIN SULFATE [WHO-DD]', 'KSC-27-052C', 'Tox21_110612', 'Tox21_202817', 'HB4429', 'HY-16566A', 's2315', 'C18H36N4O11 .H2O4S', 'AKOS025310124', 'KANAMYCIN SULFATE [GREEN BOOK]', 'CCG-220394', 'CS-1140', 'KANAMYCIN SULFATE [ORANGE BOOK]', 'NSC 757068', 'KANAMYCIN SULFATE [USP MONOGRAPH]', 'NCGC00260363-01', 'Kanamycin sulfate 100 microg/mL in Water', 'KANAMYCIN MONOSULFATE [EP MONOGRAPH]', 'K0047', 'NS00081901', 'C08046', 'D00866', 'D03262', 'EN300-19650841', 'Q27107073', 'Z3041518981', 'Kanamycin sulfate Streptomyces kanamyceticus, powder, gamma-irradiated', 'Kanamycin sulfate from Streptomyces kanamyceticus, meets USP testing specifications, powder', 'Kanamycin Sulfate, Pharmaceutical Secondary Standard; Certified Reference Material', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-((1R,2R,3S,4R,6S)-4,6-diamino-3-((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2-hydroxycyclohexyloxy)tetrahydro-2H-pyran-3,4,5-triol sulfate', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-3-[(2S,3R,4S,5S,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4,5-triol sulphate', '(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol; sulfuric acid', '.alpha.-D-Glucopyranoside, (1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-.alpha.-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-, sulfate (1:1) (salt)', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL(1->4))-2-DEOXY-, SULFATE (1:1) (SALT)', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL(1->4))-2-DEOXY-, SULPHATE (1:1) (SALT)', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl(1->4))-2-deoxy-, sulfate (1:1) (salt)', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl(1-4))-2-deoxy-, sulfate (1:1) (salt)', 'Kanamycin sulfate from Streptomyces kanamyceticus, powder, BioReagent, suitable for cell culture, suitable for plant cell culture', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-[6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4)]-2-deoxy-D-streptamine Monosulfate', 'kanamycin', 'Kanamycin (sulfate)', '25389-94-0']"	484.238058	-7.2914000000000065	both	mcedrug	pluskal_fda_drugs_5006_A12_id
OGSPWJRAVKPPFI-UHFFFAOYSA-N	OGSPWJRAVKPPFI	NCCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ALENDRONIC ACID	"['ALENDRONIC ACID', 'alendronate', '66376-36-1', 'Fosamax', '(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid', 'Acido alendronico', 'Acide alendronique', 'Acidum alendronicum', 'bisphosphonate', 'Arendal', 'Alendronate acid', '(4-Amino-1-hydroxybutane-1,1-diyl)diphosphonic acid', '(4-Amino-1-hydroxybutylidene)bisphosphonic acid', 'ABDP', 'Acide alendronique [INN-French]', 'Acido alendronico [INN-Spanish]', 'Acidum alendronicum [INN-Latin]', '(4-Amino-1-hydroxybutylidene)diphosphonic acid', '4-Amino-1-hydroxybutane-1,1-diphosphonic Acid', 'Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-', '(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)', 'UNII-X1J18R4W8P', 'MK 217', 'CHEBI:2567', 'X1J18R4W8P', 'HSDB 7990', '4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid)', 'Alendronic acid (INN)', 'MK-217', 'ALENDRONIC-D6 ACID', 'CHEMBL870', 'DTXSID5022568', ""P,P'-(4-Amino-1-hydroxybutylidene)bisphosphonic acid"", '(4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid', 'ALENDRONATE (MART.)', 'ALENDRONATE [MART.]', 'ALENDRONIC ACID [INN]', 'Alendronic acid [INN:BAN]', 'Acide alendronique (INN-French)', 'Acido alendronico (INN-Spanish)', 'Acidum alendronicum (INN-Latin)', ""Phosphonic acid, P,P'-(4-amino-1-hydroxybutylidene)bis-"", 'bisphosphonate, 65', 'NCGC00096054-03', '4-Amino-1-hydroxybutylidene-1,1-bisphosphonate', 'SR-05000001906', '1yhm', 'ABDP-d6', '4-Amino-1-hydroxybutane-1,1-diphosphonate', 'ALENDRONATE [VANDF]', 'BPH 1', 'Oprea1_422906', 'SCHEMBL18898', 'ALENDRONIC ACID [MI]', 'alpha-hydroxy-delta-aminobutylidenediphosphonic acid', 'Phosphonic acid, (4-amino-1-hydroxybutylidene)bis', 'BIDD:GT0180', 'SPECTRUM1505166', 'DTXCID202568', 'GTPL3141', 'BDBM25313', '66376-36-1 (unlabeled)', 'ALENDRONIC ACID [WHO-DD]', 'M05BA04', 'ALENDRONIC ACID [EMA EPAR]', 'HY-B0631', 'HSCI1_000337', 'MFCD00868112', 's5536', 'AKOS001015793', 'DB00630', 'NCGC00096054-01', 'NCGC00096054-04', 'AS-10963', 'SBI-0206778.P001', 'CS-0009566', 'NS00004332', '4-amino-1-hydroxybutylidene-bisphosphonic acid', 'C07752', 'D07119', 'D88506', '4-Amino-1- hydroxybutane-1,1-diphosphonate-d6', 'AB01274863-01', '(4-Amino-1-Hydroxybutylidene)-Bisphosphonic Acid', '4-amino-1-hydroxybutane-1,1-diyldiphosphonic acid', 'A835441', 'Q420057', '2-BUTYLDECAHYDRONAPHTHALENE-1-CARBOXYLICACID', 'Q-200607', 'SR-05000001906-1', '(4-amino-1-hydroxybutane-1,1-diyl)bisphosphonic acid', 'BRD-K75527158-323-01-3', 'Z56771118', '(4-azanyl-1-oxidanyl-1-phosphono-butyl)phosphonic acid', '.ALPHA.-HYDROXY-.DELTA.-AMINOBUTYLIDENEDIPHOSPHONIC ACID', 'FT-0641064', 'ALENDRONIC ACID', 'Alendronic acid', '66376-36-1']"	249.016725	-1.2732	missing	mcedrug	pluskal_fda_drugs_5006_A12_id
RJFAYQIBOAGBLC-BYPYZUCNSA-N	RJFAYQIBOAGBLC	C[Se]CCC(N)C(=O)O	C[Se]CC[C@H](N)C(=O)O	L-selenomethionine	['L-selenomethionine', '3211-76-5', 'L-(+)-Selenomethionine', 'Seleno-L-methionine', 'Selenium-L-methionine', '(S)-2-Amino-4-(methylselanyl)butanoic acid', 'L-Selenomethioninum', 'SeMet', '(S)-2-Amino-4-(methylseleno)butyric acid', '(S)-2-Amino-4-(methylseleno)butanoic acid', '(2S)-2-amino-4-(methylseleno)butanoic acid', '(2S)-2-amino-4-methylselanylbutanoic acid', 'Butyric acid, 2-amino-4-(methylselenyl)-, L-', 'Butanoic acid, 2-amino-4-(methylseleno)-, (S)-', 'MFCD00037210', 'NSC-760370', '964MRK2PEL', 'DTXSID8046824', 'CHEBI:30021', 'NCGC00181044-01', 'Selenomethionine [USAN]', 'MSE', '(2s)-2-amino-4-(methylselanyl)butanoic acid', 'SelenoSource AF 2000', 'C5H11NO2Se', 'UNII-964MRK2PEL', 'Butanoic acid, 2-amino-4-(methylseleno)-, (2S)-', '(2S)-2-amino-4-methylselanyl-butanoic acid', 'Megavite RX', 'Seleno-DL-methionine;DL-Selenomethionine', 'Methionine, seleno-', 'DIPROPYLSULFATE', 'Seleno-D,L-methionine', 'L(+)-Selenomethionine', 'bmse000169', 'SELENOMETHIONINE, L-', '(s)-(+)-2-amino-4-(methylseleno)butanoic acid', 'SCHEMBL63322', 'SELENOMETHIONINE [MI]', 'SELENOMETHIONINE [HSDB]', 'CHEMBL113178', 'DTXCID6026824', 'L-SELENOMETHIONINE [FCC]', 'SELENOMETHIONINE [MART.]', 'HY-B1000A', 'SELENOMETHIONINE [USP-RS]', 'SELENOMETHIONINE [WHO-DD]', 'RJFAYQIBOAGBLC-BYPYZUCNSA-N', '2-amino-4-(methylseleno)butanoate', 'HMS3264C04', 'Pharmakon1600-01506163', '2-Amino-4-(methylselenyl)butyrate', 'AMY18854', 'Tox21_112692', 'NSC760370', 's3973', 'AKOS015853989', 'AKOS015889703', 'AC-5676', 'CCG-207973', 'CS-5178', 'DB11142', 'NSC 760370', '(S)-2-Amino-4-(methylseleno)butanoate', 'NCGC00181044-04', '(2S)-2-amino-4-(methylseleno)butanoate', '(S)-2-amino-4-(methylseleno)-Butanoate', 'CAS-3211-76-5', 'L-2-amino-4-(methylselenyl)-Butyric acid', 'NS00074298', 'S0442', '(S)-2-amino-4-(methylseleno)-Butanoic acid', 'Seleno-L-methionine, >=98% (TLC), powder', 'C05335', 'F20529', 'AB01563198_01', 'A821136', 'J-018640', 'Q27096144', '.ALPHA.-AMINO-.GAMMA.-(METHYLSELENO)BUTYRIC ACID', '2905D820-1EFF-4468-93D0-BD1605569F30', 'Selenomethionine, United States Pharmacopeia (USP) Reference Standard', 'L-selenomethionine', 'L-SelenoMethionine', '3211-76-5']	196.9955	-0.0409999999999999	positive	mcedrug	pluskal_fda_drugs_5006_A12_id
QCTBMLYLENLHLA-UHFFFAOYSA-N	QCTBMLYLENLHLA	NCc1ccc(C(=O)O)cc1	NCc1ccc(C(=O)O)cc1	4-(Aminomethyl)benzoic acid	['4-(Aminomethyl)benzoic acid', '56-91-7', '4-Carboxybenzylamine', 'Aminomethylbenzoic acid', 'Pamba', '4-Aminomethylbenzoic acid', 'Styptopur', 'Gumbix', 'p-Aminomethylbenzoic acid', 'Benzoic acid, 4-(aminomethyl)-', 'Benzylamine-4-carboxylic acid', 'alpha-Amino-p-toluic acid', 'p-(Aminomethyl)benzoic acid', '4-Aminomethyl-benzoic acid', 'MFCD00010203', 'NSC41629', 'NSC-41629', '68WG9JKC7L', '.alpha.-Amino-p-toluic acid', 'CHEMBL328875', 'p-Toluic acid, .alpha.-amino-', '4-(Aminomethyl)benzoesaeure', 'EINECS 200-297-9', 'NSC 41629', '4-AMBA', 'UNII-68WG9JKC7L', '4-(Aminomethyl)benzoicAcid', 'p-Toluic acid, alpha-amino-', 'Gumbix (TN)', 'PTEROICACID', 'a-Amino-p-toluic acid', '4-aminomethylbezoic acid', 'alphaamino-p-toluic acid', 'tranexamic acid impurity D', '4-aminomethyl benzoic acid', '4-(aminomethyl)benzoic-acid', 'NCIStruc1_000124', 'NCIStruc2_000164', 'Oprea1_689394', 'SCHEMBL38758', 'CBDivE_002627', '4-(aminomethyl) benzoic acid', '4-(aminomethyl)-benzoic acid', 'GTPL4702', 'DTXSID20204568', 'CHEBI:134774', 'BCP24445', 'HY-B1258', 'NCI41629', '4-(Aminomethyl)benzoic acid, 97%', '4-(aminomethyl)phenylcarboxylic acid', 'BDBM50408790', 'CCG-36812', 'NCGC00013487', 'AKOS000118982', 'AMINOMETHYLBENZOIC ACID [MART.]', 'CS-4892', 'DB13244', 'AMINOMETHYLBENZOIC ACID [WHO-DD]', 'NCGC00013487-02', 'NCGC00096601-01', 'AC-10932', 'AS-13170', 'NCI60_003944', 'SY002868', 'A0965', 'AM20060672', 'NS00001532', 'EN300-16697', 'D07568', 'D70590', 'TRANEXAMIC ACID IMPURITY D [EP IMPURITY]', 'Q695442', 'W-105499', 'Aminomethylbenzoic Acid  4-(Aminomethyl)benzoic Acid', 'F1313-0009', '18364-87-9', '4AZ', '4-(Aminomethyl)benzoic acid', '4-(Aminomethyl)benzoic acid', '56-91-7']	151.063329	0.7340799999999998	positive	mcedrug	pluskal_fda_drugs_5006_A13_id
GNBHRKFJIUUOQI-UHFFFAOYSA-N	GNBHRKFJIUUOQI	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2ccccc12	O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2ccccc12	fluorescein	"['fluorescein', '2321-07-5', 'Solvent Yellow 94', 'Resorcinolphthalein', 'Fluoresceine', 'Yellow fluorescein', ""3',6'-Dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one"", '3,6-Fluorandiol', 'Japan Yellow 201', 'D and C Yellow No. 7', 'C.I. Solvent Yellow 94', 'D&C Yellow No. 7', ""3',6'-Dihydroxyfluoran"", 'Fluoreszein', 'Fluorescein acid', 'Soap Yellow F', 'Hidacid fluorescein', 'Fluorescein Red', 'D+C Yellow No. 7', '11712 Yellow', 'CHEBI:31624', 'Japan Yellow No. 201', 'Zlut kysela 73', 'Resorcinol phthalein', 'D & C Yellow no. 7', '9-(o-Carboxyphenyl)-6-hydroxy-3-isoxanthenone', '9-(o-Carboxyphenyl)-6-hydroxy-3H-xanthen-3-one', ""Fluoran, 3',6'-dihydroxy-"", 'Fluorescein (free acid)', 'Dihydroxyfluorane', ""3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one"", 'TPY09G7XIR', 'Diresorcinolphthalein', 'C.I. 45350:1', 'NSC 667256', 'CCRIS 7076', 'DTXSID0038887', ""3',6'-Fluorandiol"", 'HSDB 2128', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-"", 'CI 45350:1', 'EINECS 219-031-8', 'UNII-TPY09G7XIR', 'MFCD00005050', 'NSC-667256', 'NSC-759114', '3H-Xanthen-3-one, 9-(o-carboxyphenyl)-6-hydroxy-', 'BRN 0094324', 'CHEMBL1057', 'Ki201', 'DTXCID8018887', ""3,6-Dihydroxyspiro(xanthene-9,3'-phthalide)"", ""3',6'-Dihydroxyspiro(isobenzofuran-1(3H),9'(9H)-xanthen)-3-one"", 'NSC667256', 'Benzoic acid, o-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-', 'Benzoic acid, 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-', 'NCGC00161643-03', 'D & C YELLOW NO. 7 K7133', ""3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one"", 'FLUORESCEIN (II)', 'FLUORESCEIN [II]', ""3',6'-Dihydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one"", ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-"", 'EC 219-031-8', 'FLUORESCEIN (MART.)', 'FLUORESCEIN [MART.]', 'FLUORESCEIN (USP-RS)', 'FLUORESCEIN [USP-RS]', '5-19-06-00456 (Beilstein Handbook Reference)', 'Fluorescein (USP:BAN:JAN)', 'Fluorescein [USP:BAN:JAN]', 'FLUORESCEIN (EP MONOGRAPH)', 'FLUORESCEIN [EP MONOGRAPH]', 'FLUORESCEIN (USP MONOGRAPH)', 'FLUORESCEIN [USP MONOGRAPH]', 'CAS-2321-07-5', ""3,6-Dihydroxyspiro[xanthene-9,3'-phthalide]"", 'C20H12O5', 'Zlut kysela 73 [Czech]', 'Fluoresceina', 'Diofluor', ""3',6'-dihydroxy-3H-spiro(2-benzofuran-1,9'-xanthen)-3-one"", 'fluorescein lactone', 'Fluorescite (TN)', 'D&C yellow No 7', 'Fluorescite (Salt/Mix)', ""3',6' dihydroxyfluoran"", 'Fluorescein (JAN/USP)', 'FLUORESCEIN [MI]', ""3',4'-Dehydroxyfluoran"", 'FLUORESCEIN [JAN]', ""3',6'-Dihydroxyfluorane"", 'fluorescein (lactone form)', 'FLUORESCEIN [HSDB]', 'Epitope ID:137337', 'UPCMLD-DP087', 'YELLOW 7 [INCI]', 'FLUORESCEIN [VANDF]', 'SCHEMBL16533', 'FLUORESCEIN [WHO-DD]', '2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)benzoic acid', 'KI201 [INCI]', 'UPCMLD-DP087:001', 'ACID YELLOW 73 [INCI]', 'GNBHRKFJIUUOQI-UHFFFAOYSA-', 'C.I. 45350 (free acid)', 'Fluorescein (Solvent Yellow 94)', 'C.I. 45350 (Salt/Mix)', 'HMS2093F21', 'HMS3744C17', 'MOLI001003', 'Pharmakon1600-01505396', 'AMY22388', 'HY-D0251', 'Tox21_113500', 'Tox21_303508', 'BDBM50237588', 'C.I. Acid Yellow 73 (Salt/Mix)', 'NSC759114', 's5488', ""Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,3'6'-dihydroxy-"", 'AKOS015903296', 'CCG-213417', 'CS-7537', 'DB00693', 'C.I. 45350A', 'Fluorescein, for fluorescence, free acid', 'NCGC00161643-01', 'NCGC00161643-02', 'NCGC00257491-01', 'BP-31220', 'SY012645', 'SBI-0206827.P001', 'F0095', 'Fluorescein (free acid), Dye content 95 %', 'FT-0668579', 'NS00004148', 'D01261', 'D70685', 'EN300-702817', 'AB00643381_02', 'Q410922', 'SR-05000001696', 'SR-05000001696-1', 'W-107417', 'BRD-K21913543-001-01-6', 'Benzoic acid, 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-,', 'Benzoic acid, o-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-,', ""3',6'-dihydroxyspiro[isobenzofuran-3,9'-xanthene]-1-one"", 'E89FA0B4-4844-46A2-AF9B-29ECA50E5599', 'Fluorescein, European Pharmacopoeia (EP) Reference Standard', 'O-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID', ""3',6'-Dihydroxyspiro(isobenzofuran-1(3H), 9'(9H)-xanthen)-3-one"", 'Fluorescein, United States Pharmacopeia (USP) Reference Standard', '11712 YELLOW9-(O-CARBOXYPHENYL)-6-HYDROXY-3H-XANTHEN-3-ONE', ""spiro(isobenzofuran-1(3H),9'-(9H)xanthen-3-one, 3',6'-Dihydroxy-"", 'Fluorescein Low Range DNA standard, fluorescein-labeled marker for DNA electrophoresis', ""Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylicacid, 3',6'-dihydroxy-3-oxo-"", 'InChI=1/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H', 'Fluorescein (sodium)', 'HY-D0208', 'CS-0010121', '518-47-8', 'fluorescein', 'Fluorescein (sodium)', '518-47-8']"	332.068473	1.59732	both	mcedrug	pluskal_fda_drugs_5006_A13_id
JPAWFIIYTJQOKW-UHFFFAOYSA-N	JPAWFIIYTJQOKW	Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1	Cc1c(-c2cn3ccnc3cc2)cc(C#N)c(=O)[nH]1	Olprinone	['Olprinone', '106730-54-5', 'loprinone', 'Olprinone [INN]', '5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile', '4Y8BMI9YGC', 'Olprinone (INN)', '5-(Imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile', '5-{imidazo[1,2-a]pyridin-6-yl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile', 'LOPRINONE [MI]', 'UNII-4Y8BMI9YGC', 'OLPRINONE [WHO-DD]', 'SCHEMBL27661', 'CHEMBL1474900', 'DTXSID1048461', 'CHEBI:135019', 'JPAWFIIYTJQOKW-UHFFFAOYSA-N', 'BCP09781', 'HY-14254A', 's5539', '1,2-Dihydro-5-imidazo(1,2-alpha)pyridin-6-yl-6-methyl-2-oxonicotinonitrile', 'AKOS022179657', 'CCG-266964', 'CS-1190', 'SDCCGSBI-0633821.P001', 'NCGC00162385-01', 'NCGC00162385-02', 'NCGC00162385-03', 'NCGC00162385-05', 'NCGC00162385-10', 'AC-35198', 'AS-73630', '4606A', 'NS00126108', 'C71263', 'D08294', 'Q7088538', 'BRD-K20745393-001-01-4', '1,2-dihydro-5-(imidazo[1,2-a]-pyridin-6-yl)-6-methyl-2-oxo-3-pyridinecarbonitrile', '1,2-dihydro-5-(imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-3-pyridinecarbonitrile', '1,2-DIHYDRO-5-IMIDAZO(1,2-.ALPHA.)PYRIDIN-6-YL-6-METHYL-2-OXONICOTINONITRILE', '1,2-Dihydro-5-imidazo(1,2-alpha)pyridin-6-yl-6-methyl-2-oxonicotinonitrile.', '1,2-dihydro-6-methyl-2-oxo-5-(imidazo[1,2-a]pyridin-6-yl)-3-pyridine carbonitrile', '1,2-dihydro-6-methyl-2-oxo-5-(imidazo[1,2-a]pyridin-6-yl)-3-pyridinecarbonitrile', '1,2-dihydro-6-methyl-5-(imidazo[1,2-a]pyridin-6-yl)-2-oxo-3-pyridinecarbonitrile', 'olprinone hydrochloride', '119615-63-3', 'Loprinone hydrochloride', 'Olprinone (Hydrochloride)', 'E 1020', 'E-1020', 'NCGC00094507-01', 'DTXSID7045813', 'CHEBI:34902', 'olprinone HCl', 'MFCD01749474', '5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride', 'F18B658J56', '5-(imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile hydrochloride', 'DTXCID5025813', 'CAS-119615-63-3', 'UNII-F18B658J56', 'MLS006010076', 'SCHEMBL563912', 'CHEMBL1436121', 'BCP12357', 'BCP20147', 'Tox21_111287', 'Tox21_501270', 'MFCD25541649', 'AKOS025149473', 'Tox21_111287_1', 'CCG-222574', 'CS-1200', 'LP01270', 'OLPRINONE HYDROCHLORIDE [MART.]', 'OLPRINONE HYDROCHLORIDE [WHO-DD]', 'NCGC00162385-04', 'NCGC00261955-01', '3-Pyridinecarbonitrile, 1,2-dihydro-5-(imidazo(1,2-a)pyridin-6-yl)-6-methyl-2-oxo-, monohydrochloride', 'AS-12940', 'HY-14254', 'SMR002529697', 'SY110549', 'SY293174', 'G60939', 'Olprinone hydrochloride, >=98% (HPLC), solid', 'A907532', 'SR-01000838116', 'SR-01000838116-1', 'Q27116316', 'Olprinone HCl pound>>Loprinone Hydrochloride pound>>Loprinone HCl', '1,2-DIHYDRO-5-IMIDAZO(1,2-A)PYRIDIN-6-YL-6-METHYL-2-OXONICOTINONITRILE HYDROCHLORIDE', '5-Imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile hydrochloride', 'Olprinone', 'Olprinone (Hydrochloride)', '119615-63-3']	250.085461	2.06594	both	mcedrug	pluskal_fda_drugs_5006_A13_id
YLJREFDVOIBQDA-UHFFFAOYSA-N	YLJREFDVOIBQDA	Nc1c2CCCCc2nc2ccccc12	Nc1c2CCCCc2nc2ccccc12	Tacrine	['Tacrine', '321-64-2', '1,2,3,4-tetrahydroacridin-9-amine', 'Tetrahydroaminacrine', '1,2,3,4-TETRAHYDRO-9-ACRIDINAMINE', 'Tetrahydroaminoacridine', 'Tetrahydroaminocrine', 'Tetrahydroaminocrin', 'Cognex', '9-amino-1,2,3,4-tetrahydroacridine', 'Tacrinum', '9-Acridinamine, 1,2,3,4-tetrahydro-', 'CS 12602', 'Tacrinal', '1,2,3,4-Tetrahydro-9-aminoacridine', 'Tacrine (INN)', 'Acridine, 1,2,3,4-tetrahydro-9-amino-', 'CHEMBL95', '5-Amino-6,7,8,9-tetrahydroacridine', '4VX7YNB537', 'DTXSID1037272', 'CHEBI:45980', '5,6,7,8-tetrahydroacridin-9-amine', 'MFCD00046923', 'tacrine.HCl', 'NCGC00015054-06', 'Tacrina', 'TACRINE [INN]', 'Tacrine [INN:BAN]', 'Tacrinum [INN-Latin]', 'Tacrina [INN-Spanish]', 'DTXCID9017272', 'Tacrinal (TN)', 'CAS-321-64-2', 'EINECS 206-291-2', '5-Amino-6,7,8,9-tetrahydroacridine (European)', 'BRN 0147610', 'UNII-4VX7YNB537', '1,2,3,4-Tetrahydro-acridin-9-ylamine', 'Tracine', '1acj', '2aow', '2aox', '1,2,3,4-Tetrahydro-9-acridineamine', 'Romotal (Salt/Mix)', 'Spectrum_000416', 'Tocris-0965', '1mx1', 'TACRINE [VANDF]', 'TACRINE [MI]', 'Prestwick0_000329', 'Prestwick1_000329', 'Prestwick2_000329', 'Prestwick3_000329', 'Spectrum2_001812', 'Spectrum3_001709', 'Spectrum4_000819', 'Spectrum5_001402', 'Lopac-A-3773', 'TACRINE [WHO-DD]', 'cid_1935', 'SCHEMBL2828', '9-THA', 'NCIOpen2_003667', 'Lopac0_000036', 'Oprea1_008681', 'Acridine, 9-aminotetrahydro-', 'BSPBio_000337', 'BSPBio_003298', 'KBioGR_001337', 'KBioSS_000896', 'BIDD:GT0090', 'DivK1c_000936', 'SPBio_001823', 'SPBio_002258', 'BDBM8961', 'BPBio1_000371', 'GTPL6687', 'KBio1_000936', 'KBio2_000896', 'KBio2_003464', 'KBio2_006032', 'KBio3_002518', 'NINDS_000936', 'HMS2089F19', 'HMS3743C11', 'BCP03564', 'Tox21_110073', 'Tox21_302277', 'PDSP1_000330', 'PDSP2_000328', 'AKOS000277493', 'Tox21_110073_1', 'AB89727', 'BCP9000019', 'CCG-204132', 'DB00382', 'SDCCGSBI-0050025.P004', '1,2,3,4-tetra -hydro-9-acridinamine', 'IDI1_000936', 'NCGC00015054-01', 'NCGC00015054-02', 'NCGC00015054-03', 'NCGC00015054-04', 'NCGC00015054-05', 'NCGC00015054-07', 'NCGC00015054-08', 'NCGC00015054-09', 'NCGC00015054-10', 'NCGC00015054-12', 'NCGC00024908-01', 'NCGC00024908-03', 'NCGC00024908-04', 'NCGC00024908-05', 'NCGC00255540-01', '1,2,3,4-tetrahydro-acridin-9-yl-amine', 'BS-28027', 'SY138494', 'Acridine, 9-amino-1,2,3,4-tetrahydro-', 'SBI-0050025.P003', 'HY-111338', '9-amino-1,2,3,4-tetrahydroacridine (THA)', 'AB00053524', 'C-110', 'EU-0010966', 'FT-0631953', 'NS00007239', 'T3994', 'EN300-02105', 'A18628', 'C01453', 'D08555', 'AB00053524-17', 'AB00053524_18', 'AB00053524_19', 'AE-641/00604043', 'Q421076', 'BRD-K81473089-003-03-0', 'BRD-K81473089-003-04-8', 'BRD-K81473089-003-15-4', 'SR-01000075593-13', 'Z56790573', 'Tacrine hydrochloride', '1684-40-8', 'Tacrine HCl', '1,2,3,4-tetrahydroacridin-9-amine hydrochloride', 'Hydroaminacrine', '9-AMINO-1,2,3,4-TETRAHYDROACRIDINE HYDROCHLORIDE', 'Romotal', 'Tenakrin', 'UNII-4966RNG0BU', 'CI-970', 'NSC-72108', '9-Acridinamine, 1,2,3,4-tetrahydro-, monohydrochloride', '4966RNG0BU', 'CCRIS 7250', 'Tacrine (hydrochloride)', 'EINECS 216-867-5', '9-Acridinamine, 1,2,3,4-tetrahydro-, hydrochloride (1:1)', 'NSC 72108', 'MLS000028845', '9-amino-1,2,3,4-Tetrahydroacridine hydrochloride dihydrate', 'DTXSID1026112', '1,2,3,4-Tetrahydro-9-acridinamine hydrochloride', 'Tacrine hydrochloride [USAN:USP]', '1,2,3,4-Tetrahydro-9-aminoacridine hydrochloride', 'NSC72108', '9-Amino-1,2,3,4-tetrahydroacridine monohydrochloride', 'SMR000059105', '1,2,3,4-Tetrahydro-9-acridinamine monohydrochloride', 'Tacrine hydrochloride (USAN:USP)', 'TACRINE HYDROCHLORIDE (MART.)', 'TACRINE HYDROCHLORIDE [MART.]', 'TACRINE HYDROCHLORIDE (USP IMPURITY)', 'TACRINE HYDROCHLORIDE [USP IMPURITY]', 'SR-01000075593', 'CAS-1684-40-8', 'Tacrine hydrochloride [USAN]', 'T.H.A.', 'OROS-tacrine', 'tacrine hydrochlorid', 'Tacrin hydrochloride', 'CI 970', 'Cognex (TN)', 'THA.HCl', 'CPD000059105', 'Opera_ID_296', 'SCHEMBL3270', '1,2,3,4-Tetrahydroacridin-9-aminehydrochloride', 'CHEMBL1677', 'Tacrine hydrochloride (USP)', 'MLS000758202', 'MLS001401372', 'SPECTRUM2300104', '1,2,3,4-Tetrahydroacridin-9-amine monohydrochloride', 'DTXCID906112', 'Acridine, 9-amino-1,2,3,4-tetrahydro-, hydrochloride', 'Acridine, 9-amino-1,2,3,4-tetrahydro-, monohydrochloride', 'Pharmakon1600-02300104', 'TACRINE HYDROCHLORIDE [MI]', '1ST163021WA', 'AMY10870', 'BCP29701', 'HY-B1488', 'Tox21_200299', 'Tox21_500036', 'CCG-39606', 'MFCD00012657', 'NSC759324', 's4357', 'TACRINE HYDROCHLORIDE [VANDF]', 'AKOS015913476', 'TACRINE HYDROCHLORIDE [WHO-DD]', 'LP00036', 'NC00068', 'NSC-759324', 'Tacrine hydrochloride; THA hydrochloride', 'Tetrahydroaminoacridine Monohydrochloride', 'NCGC00024908-02', 'NCGC00093554-01', 'NCGC00093554-02', 'NCGC00093554-03', 'NCGC00093554-04', 'NCGC00257853-01', 'NCGC00260721-01', '1,2,3,4-Tetrahydroacridin-9-amine HCl', 'DS-16390', 'TACRINE HYDROCHLORIDE [ORANGE BOOK]', 'CS-0013186', 'EU-0100036', 'NS00081470', 'SW033163-6', 'A 3773', 'Acridine,2,3,4-tetrahydro-, monohydrochloride', 'D02068', 'F20766', '1,2,3,4-tetrahydroacridin-9-amine;hydrochloride', 'A810973', 'J-010457', 'SR-01000075593-1', 'SR-01000075593-3', 'SR-01000075593-9', '9-Acridinamine,2,3,4,-tetrahydro-, monohydrochloride', 'Q27259239', 'SR-01000075593-16', '1,2,3,4-tetrahydro-9-acridinamine monohydrochloride monohydrate', 'ACRIDINE, 1,2,3,4-TETRAHYDRO-9-AMINO-, MONOHYDROCHLORIDE', 'Tacrine HCl;Hydroaminacrine; NSC72108; NSC-72108; NSC72108', 'Tacrine', 'Tacrine (hydrochloride)', '1684-40-8']	198.115698	1.7773500000000002	positive	mcedrug	pluskal_fda_drugs_5006_A13_id
XOAAWQZATWQOTB-UHFFFAOYSA-N	XOAAWQZATWQOTB	NCCS(=O)(=O)O	NCCS(=O)(=O)O	taurine	['taurine', '2-aminoethanesulfonic acid', '107-35-7', 'Ethanesulfonic acid, 2-amino-', 'tauphon', 'L-Taurine', '2-Aminoethylsulfonic acid', '2-Sulfoethylamine', 'O-Due', 'taufon', '2-aminoethane-1-sulfonic acid', 'aminoethylsulfonic acid', 'Aminoethanesulfonic acid', 'beta-Aminoethylsulfonic acid', 'FEMA No. 3813', 'Taurinum [Latin]', 'Taurina [Spanish]', 'Taurine [INN]', 'Taurina', 'Taurinum', 'CCRIS 4721', 'NCI-C60606', 'AI3-18307', 'Taurineold', 'Taukard', 'UNII-1EQV5MLY3D', '1EQV5MLY3D', '2-aminoethane sulfonic acid', 'EINECS 203-483-8', 'NSC 32428', 'NSC-32428', 'DTXSID3021304', 'CHEBI:15891', '2-aminoethyl sulfonate', 'HSDB 8167', 'NSC32428', 'MFCD00008197', 'Taurine [USP:INN:BAN]', '.beta.-Aminoethylsulfonic acid', '1-Aminoethane-2-sulfonic acid', 'DTXCID301304', 'EC 203-483-8', 'Taurinum (Latin)', 'NCGC00015997-06', 'TAURINE (MART.)', 'TAURINE [MART.]', 'TAURINE (USP-RS)', 'TAURINE [USP-RS]', 'Taurine (USP:INN:BAN)', 'Aminoethylsulfonic acid (JAN)', 'TAURINE (USP MONOGRAPH)', 'TAURINE [USP MONOGRAPH]', '2-amino-ethanesulfonic acid', 'AMINOETHYLSULFONIC ACID [JAN]', 'CAS-107-35-7', 'SMR000326743', 'SR-01000076144', '2-AminoethanesulfonicAcid', 'Taurate', 'Aminoethylsulfonate', 'Taurine,(S)', 'Taurine (TN)', 'b-Aminoethylsulfonate', 'Taurine (8CI)', '2-Aminoethylsulfonate', 'beta-Aminoethylsulfonate', 'Tocris-0209', 'TAURINE [VANDF]', '2aminoethanesulfonic acid', 'TAURINE [FHFI]', 'TAURINE [INCI]', 'Taurine, >=99%', 'b-Aminoethylsulfonic acid', 'TAURINE [JAN]', 'TAURINE [MI]', 'Lopac-T-0625', 'TAURINE [WHO-DD]', 'WLN: Z2SWQ', '1-Aminoethane-2-sulfonate', 'bmse000120', 'bmse000805', 'bmse000863', 'Lopac0_001134', 'SCHEMBL23068', 'Taurine, >=98%, FG', 'MLS000859681', 'MLS001332383', 'MLS001332384', 'Taurine (JP17/USP/INN)', 'CHEMBL239243', 'GTPL2379', 'Taurine, >=99.0% (T)', 'HMS2093L13', 'HMS2233D19', 'HMS3263D09', 'HMS3370J18', 'Pharmakon1600-01505463', 'HY-B0351', 'RKL10149', 'taurine; 2-aminoethanesulfonic acid', 'Tox21_110277', 'Tox21_202520', 'Tox21_501134', 'BDBM50357220', 'NSC759150', 's2008', 'AKOS005208848', 'Tox21_110277_1', 'CCG-205208', 'DB01956', 'Ethanesulfonic acid, 2-amino- (9CI)', 'LP01134', 'NSC-759150', 'SDCCGSBI-0051101.P003', 'Taurine, BioUltra, >=99.5% (T)', 'Taurine, SAJ first grade, >=98.5%', 'NCGC00015997-01', 'NCGC00015997-02', 'NCGC00015997-03', 'NCGC00015997-04', 'NCGC00015997-05', 'NCGC00015997-07', 'NCGC00015997-08', 'NCGC00015997-10', 'NCGC00015997-20', 'NCGC00024497-01', 'NCGC00024497-02', 'NCGC00024497-03', 'NCGC00024497-04', 'NCGC00024497-05', 'NCGC00260069-01', 'NCGC00261819-01', 'AS-13587', 'NCI60_002814', 'SBI-0051101.P002', 'Taurine, Vetec(TM) reagent grade, >=99%', 'A0295', 'AM20080018', 'EU-0101134', 'FT-0611241', 'NS00009343', 'EN300-28228', 'C00245', 'D00047', 'D78121', 'T 0625', 'AB00443712-07', 'AB00443712_09', 'AB00443712_10', 'Q207051', 'J-508042', 'SR-01000076144-1', 'SR-01000076144-3', 'SR-01000076144-5', 'Taurine, certified reference material, TraceCERT(R)', 'F2191-0280', 'Z248489432', 'Taurine, cell culture tested, meets USP testing specifications', 'Taurine, United States Pharmacopeia (USP) Reference Standard', 'Taurine, Pharmaceutical Secondary Standard; Certified Reference Material', 'taurine', 'Taurine', '107-35-7']	125.014664	-1.1670999999999996	both	mcedrug	pluskal_fda_drugs_5006_A13_id
MUNMIGOEDGHVLE-LGYYRGKSSA-N	MUNMIGOEDGHVLE	NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	ORNIPRESSIN	['ORNIPRESSIN', '3397-23-7', 'POR 8', 'Orpressin', 'Ornipressin [INN]', 'Ornithine Vasopressin', '8-Ornithinevasopressin', '8-L-Ornithinevasopressin', 'Orn(8)-vasopressin', 'POR 8 Sandoz', 'POR-8', '1KTH6N080W', 'CHEMBL1819440', '(2S)-N-[(2S)-5-Amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13R,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', '(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide', 'Ornipresina', 'Ornipressina', 'Ornipressine', 'Ornipressinum', '(Orn8) Vasopressin', 'Ornipressina [DCIT]', 'Ornipresina [INN-Spanish]', 'Ornipressine [INN-French]', 'Ornipressinum [INN-Latin]', 'UNII-1KTH6N080W', 'Vasopressin, 8-L-ornithine-', 'EINECS 222-253-8', 'ORNIPRESSIN [MI]', 'Ornipressin Diacetate Salt', 'ORNIPRESSIN [MART.]', 'ORNIPRESSIN [WHO-DD]', 'SCHEMBL296322', 'CHEBI:136020', 'DTXSID101021593', 'HY-P0083', 'BDBM50350865', 'AKOS030529555', 'CS-5839', 'DB13464', 'NCGC00509864-02', 'NS00049980', 'Q3038432', 'CYS-TYR-PHE-GLN-ASN-CYS-PRO-ORN-GLY-NH2 (1-6 DISULFIDE)', 'CYS-TYR-PHE-GLN-ASN-CYS-PRO-ORN-GLY-NH2 (1-6 DISULPHIDE)', '(S)-N-((S)-5-amino-1-((2-amino-2-oxoethyl)amino)-1-oxopentan-2-yl)-1-((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide', 'ORNIPRESSIN', 'Ornipressin', '3397-23-7']	1041.416056	-5.291030000000016	negative	mcedrug	pluskal_fda_drugs_5006_A13_id
COUYJEVMBVSIHV-SFHVURJKSA-N	COUYJEVMBVSIHV	COc1ccc(CC(C)(C)NCC(O)c2c3OCC(=O)Nc3cc(O)c2)cc1	COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1	OLODATEROL	['OLODATEROL', '868049-49-4', 'BI-1744', 'BI 1744', 'Olodaterol Free Base', 'Striverdi', '6-Hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-2H-1,4-benzoxazin-3(4H)-one', 'UNII-VD2YSN1AFD', 'VD2YSN1AFD', 'CHEBI:82700', '868049-49-4 (free base)', '(R)-6-hydroxy-8-(1-hydroxy-2-((1-(4-methoxyphenyl)-2-methylpropan-2-yl)amino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one', '6-Hydroxy-8-((1R)-1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-2H-1,4-benzoxazin-3(4H)-one', '6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one', 'Striverdi respimat (TN)', '2H-1,4-BENZOXAZIN-3(4H)-ONE, 6-HYDROXY-8-((1R)-1-HYDROXY-2-((2-(4-METHOXYPHENYL)-1,1-DIMETHYLETHYL)AMINO)ETHYL)-', '6-HYDROXY-8-((1R)-1-HYDROXY-2-((1-(4-METHOXYPHENYL)-2-METHYLPROPAN-2-YL)AMINO)ETHYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE', '6-hydroxy-8-(1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-2H-1,4-benzoxazin-3(4H)-one', '6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one', 'Olodaterol [USAN:INN]', 'olodaterolum', '6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one', 'OLODATEROL [MI]', 'OLODATEROL [INN]', 'Olodaterol (USAN/INN)', 'OLODATEROL [USAN]', 'OLODATEROL [VANDF]', 'Olodaterol (BI 1744)', 'OLODATEROL [WHO-DD]', 'SCHEMBL560926', 'CHEMBL605846', 'GTPL7543', 'R03AC19', 'DTXSID601024792', 'AMY16614', 'BCP11473', 'EX-A1729', 'BDBM50569861', 'BI1744', 's4485', 'OLODATEROL HYDROCHLORIDE [JAN]', 'AKOS026674098', 'CS-6275', 'DB09080', 'NCGC00522533-01', 'AC-29048', 'AS-74944', 'HY-14301', 'NS00099357', 'C76830', 'D10145', 'EN300-20331067', 'Q7088466', '2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-((1R)-1-hydroxy-2-((2-(4-methoxyphenyl)- 1,1-dimethylethyl)amino)ethyl)-', 'OLODATEROL HYDROCHLORIDE', '869477-96-3', 'Olodaterol HCl', 'Striverdi Respimat', 'Bi-1744-cl', 'BI 1744 CL', 'CHEBI:83309', 'BI 1744 hydrochloride', 'BI-1744 CL', 'Olodaterol hydrochloride [usan]', 'UNII-65R445W3V9', 'Olodaterol (hydrochloride)', '65R445W3V9', 'Olodaterol(BI-1744) hydrochloride', '(R)-6-hydroxy-8-(1-hydroxy-2-((1-(4-methoxyphenyl)-2-methylpropan-2-yl)amino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one hydrochloride', '2H-1,4-benzoxazin-3(4H)-one, 6-hydroxy-8-((1R)-1-hydroxy-2-((2-(4-methoxyphenyl)- 1,1-dimethylethyl)amino)ethyl)-, hydrochloride (1:1)', '6-Hydroxy-8-((1R)-1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)- 2H-1,4-benzoxazin-3(4H)-one hydrochloride', '6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride', '2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-((1R)-1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-, hydrochloride (1:1)', '2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-, hydrochloride (1:1)', '6-hydroxy-8-((1R)-1-hydroxy-2-((1-(4-methoxyphenyl)-2-methylpropan-2-yl)amino)ethyl)-2H-1,4-benzoxazin-3(4H)-one hydrochloride', '6-Hydroxy-8-((1R)-1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-2H-1,4-benzoxazin-3(4H)-one hydrochloride', '6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one hydrochloride', '6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one hydrochloride', '6-Hydroxy-8-[(1R)-1-hydroxy-2-{[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one hydrochloride', '6-hydroxy-8-{(1r)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl}-4h-1,4-benzoxazin-3-one hydrochloride', 'N-((2R)-2-hydroxy-2-(6-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl)-1-(4-methoxyphenyl)-2-methylpropan-2-aminium chloride', 'N-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]-1-(4-methoxyphenyl)-2-methylpropan-2-aminium chloride', '869477-96-3 (HCl)', 'SCHEMBL560669', 'BI-1744 HCl', 'CHEMBL2105743', 'DTXSID901027733', '868049-49-4 , Olodaterol', 'AMY16778', 'BCP16765', 'EX-A2815', 'olodaterol respimat inhalation spray', 'BDBM50538807', 'HY-14301A', 'Olodaterol hydrochloride (JAN/USAN)', 'OLODATEROL HYDROCHLORIDE [MI]', 's5925', 'AKOS030524628', 'OLODATEROL HYDROCHLORIDE [VANDF]', 'OLODATEROL HYDROCHLORIDE [WHO-DD]', 'AC-29884', 'AS-58291', 'CS-0021887', 'OLODATEROL HYDROCHLORIDE [ORANGE BOOK]', 'D10020', 'A862976', 'Q27156746', '6-Hydroxy-8-((1R)-1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-2H-1,4-benzoxazin-3(4H)-one monohydrochloride', 'OLODATEROL', 'Olodaterol (hydrochloride)', '869477-96-3']	386.184172	0.4987400000000008	both	mcedrug	pluskal_fda_drugs_5006_A13_id
RZZPDXZPRHQOCG-OJAKKHQRSA-O	RZZPDXZPRHQOCG	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	citicholine	"['citicholine', 'citicoline', 'CDP-choline(1+)', 'CDP-choline', 'Nicholin', 'Somazina', 'Citidoline', 'Cytidoline', 'Difosfocin', 'Cyscholin', 'Haocolin', 'Niticolin', 'Recofnan', 'Recognan', 'Suncholin', 'Colite', 'Ensign', '987-78-0', 'Cytidine diphosphocholine', 'Cytidine diphosphorylcholine', 'Choline cytidine diphosphate', 'Cytidine choline diphosphate', 'cytidine diphosphate choline', 'Nicolin', 'Cereb', ""Choline 5'-cytidine diphosphate"", ""Cytidine 5'-diphosphate choline"", 'Cytidine diphosphate choline ester', 'Citifar', 'Corenalin', 'Hornbest', 'Neucolis', 'Sintoclar', 'Somazine', 'Reagin', 'Rexort', 'Audes', 'Emicholine F', 'CDP-choline (1+)', ""cytidine-5' diphosphocholine"", 'SCHEMBL8303928', 'CHEBI:49086', 'Cytidine 5-diphosphate-trihydrogen', 's5362', ""cytidine-5'-pyrophosphate-hydroxycholine"", 'PD063018', 'P-hydroxide[2-(trimethylammonio)ethyl] ester', 'Q421308', ""5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine"", '2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-N,N,N-trimethylethan-1-aminium', ""cytidine 5'-diphosphocholine"", 'Citicolinum', 'Citicolina', 'CDP-colina', 'cyticholine', ""Cytidine 5'-diphosphoric choline"", 'Cytidindiphosphocholin', ""Cytidine 5'-(choline diphosphate)"", ""Cytidine 5'-(cholinyl pyrophosphate)"", 'citidin difosfato de colina', 'Emicholin', 'Meibis', 'CDP-cholin', 'Cytidinediphosphoric choline', ""[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM"", ""Cytidine 5'-(trihydrogen diphosphate), P'-(2-(trimethylammonio)ethyl) ester, inner salt"", 'IP 302', 'IP-302', ""Choline cytidine 5'-pyrophosphate ester"", ""Choline, ester with cytidine 5'-pyrophosphate"", 'CDP-cholin [German]', 'CDP-colina [Spanish]', 'Startonyl', 'Ubelin', 'Citicoline [INN:JAN]', 'Citicolinum [INN-Latin]', 'Citicolina [INN-Spanish]', '536BQ2JVC7', 'CHEBI:16436', '{2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium', '2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)-N,N,N-trimethylethanaminium', 'Cytidindiphosphocholin [German]', 'Cytidine diphosphate cholin ester', 'EINECS 213-580-7', 'Citidin difosfato de colina [Spanish]', 'Cytidine 5-diphosphocholine', 'NSC 122002', 'BRN 4170138', 'UNII-536BQ2JVC7', ""Cytidine, 5'-pyrophosphate, ester with choline"", ""Cytidine 5'-(trihydrogen diphosphate), P'-[2-(trimethylammonio)ethyl] ester, inner salt"", 'Nicholin (TN)', 'Citicoline (JP17/INN)', 'cytidine diphosphate-choline', 'CDP-choline (neutral charge)', 'SCHEMBL221081', 'DTXSID9048431', 'RZZPDXZPRHQOCG-OJAKKHQRSA-N', 'MFCD00868097', 'AKOS025312525', 'CCG-269597', 'DB04290', 'DB12153', ""Choline, hydroxide, 5'-ester with cytidine 5'-(trihydrogen pyrophosphate), inner salt"", ""Cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester, hydroxide, inner salt"", 'C3438', 'C00307', 'D00057', 'D81851', 'EN300-7398882', 'A847982', 'W-100063', 'Q28529682', ""Cytidine diphosphate-choline;CDP-Choline;Cytidine 5'-diphosphocholine"", ""5'-O-[(S)-hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine"", ""5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine"", ""Cytidine 5'-(trihydrogen diphosphate), P'-[2-(trimethylammonio)ethyl]ester, inner salt"", 'Citicoline (sodium)', 'HY-B0739A', 'CS-0013676', '33818-15-4', 'citicholine', 'Citicoline (sodium)', '33818-15-4']"	489.114607	-1.0792199999999987	positive	mcedrug	pluskal_fda_drugs_5006_A13_id
RZZPDXZPRHQOCG-OJAKKHQRSA-O	RZZPDXZPRHQOCG	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	citicholine	"['citicholine', 'citicoline', 'CDP-choline(1+)', 'CDP-choline', 'Nicholin', 'Somazina', 'Citidoline', 'Cytidoline', 'Difosfocin', 'Cyscholin', 'Haocolin', 'Niticolin', 'Recofnan', 'Recognan', 'Suncholin', 'Colite', 'Ensign', '987-78-0', 'Cytidine diphosphocholine', 'Cytidine diphosphorylcholine', 'Choline cytidine diphosphate', 'Cytidine choline diphosphate', 'cytidine diphosphate choline', 'Nicolin', 'Cereb', ""Choline 5'-cytidine diphosphate"", ""Cytidine 5'-diphosphate choline"", 'Cytidine diphosphate choline ester', 'Citifar', 'Corenalin', 'Hornbest', 'Neucolis', 'Sintoclar', 'Somazine', 'Reagin', 'Rexort', 'Audes', 'Emicholine F', 'CDP-choline (1+)', ""cytidine-5' diphosphocholine"", 'SCHEMBL8303928', 'CHEBI:49086', 'Cytidine 5-diphosphate-trihydrogen', 's5362', ""cytidine-5'-pyrophosphate-hydroxycholine"", 'PD063018', 'P-hydroxide[2-(trimethylammonio)ethyl] ester', 'Q421308', ""5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine"", '2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-N,N,N-trimethylethan-1-aminium', ""cytidine 5'-diphosphocholine"", 'Citicolinum', 'Citicolina', 'CDP-colina', 'cyticholine', ""Cytidine 5'-diphosphoric choline"", 'Cytidindiphosphocholin', ""Cytidine 5'-(choline diphosphate)"", ""Cytidine 5'-(cholinyl pyrophosphate)"", 'citidin difosfato de colina', 'Emicholin', 'Meibis', 'CDP-cholin', 'Cytidinediphosphoric choline', ""[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM"", ""Cytidine 5'-(trihydrogen diphosphate), P'-(2-(trimethylammonio)ethyl) ester, inner salt"", 'IP 302', 'IP-302', ""Choline cytidine 5'-pyrophosphate ester"", ""Choline, ester with cytidine 5'-pyrophosphate"", 'CDP-cholin [German]', 'CDP-colina [Spanish]', 'Startonyl', 'Ubelin', 'Citicoline [INN:JAN]', 'Citicolinum [INN-Latin]', 'Citicolina [INN-Spanish]', '536BQ2JVC7', 'CHEBI:16436', '{2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium', '2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)-N,N,N-trimethylethanaminium', 'Cytidindiphosphocholin [German]', 'Cytidine diphosphate cholin ester', 'EINECS 213-580-7', 'Citidin difosfato de colina [Spanish]', 'Cytidine 5-diphosphocholine', 'NSC 122002', 'BRN 4170138', 'UNII-536BQ2JVC7', ""Cytidine, 5'-pyrophosphate, ester with choline"", ""Cytidine 5'-(trihydrogen diphosphate), P'-[2-(trimethylammonio)ethyl] ester, inner salt"", 'Nicholin (TN)', 'Citicoline (JP17/INN)', 'cytidine diphosphate-choline', 'CDP-choline (neutral charge)', 'SCHEMBL221081', 'DTXSID9048431', 'RZZPDXZPRHQOCG-OJAKKHQRSA-N', 'MFCD00868097', 'AKOS025312525', 'CCG-269597', 'DB04290', 'DB12153', ""Choline, hydroxide, 5'-ester with cytidine 5'-(trihydrogen pyrophosphate), inner salt"", ""Cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester, hydroxide, inner salt"", 'C3438', 'C00307', 'D00057', 'D81851', 'EN300-7398882', 'A847982', 'W-100063', 'Q28529682', ""Cytidine diphosphate-choline;CDP-Choline;Cytidine 5'-diphosphocholine"", ""5'-O-[(S)-hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine"", ""5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine"", ""Cytidine 5'-(trihydrogen diphosphate), P'-[2-(trimethylammonio)ethyl]ester, inner salt"", 'citicholine', 'Citicoline', '987-78-0']"	489.114607	-1.0792199999999987	positive	mcedrug	pluskal_fda_drugs_5006_A14_id
ZJAOAACCNHFJAH-UHFFFAOYSA-N	ZJAOAACCNHFJAH	O=C(O)P(=O)(O)O	O=C(O)P(=O)(O)O	foscarnet	['foscarnet', 'Phosphonoformic acid', 'Phosphonoformate', 'Carboxyphosphonic acid', '4428-95-9', 'Foscarmet', 'Foscavir', 'phosphonocarboxylic acid', 'phosphonomethanoic acid', 'Dihydroxyphosphinecarboxylic acid oxide', 'Formic acid, phosphono-', 'UNII-364P9RVW4X', '364P9RVW4X', 'HSDB 8122', 'CHEBI:127780', 'Phosphinecarboxylic acid, dihydroxy-, oxide', 'dihydroxyphosphanecarboxylic acid oxide', 'CHEMBL666', 'DTXSID0048478', 'J05AD01', 'Phgosphonocarboxylic acid', 'NSC313410', 'Forscarnet', '1nki', 'Foscarnet (PFA)', 'Spectrum_001359', 'PFA & rIFN.alpha.A', 'Spectrum2_000668', 'Spectrum3_001484', 'Spectrum4_000840', 'Spectrum5_000932', 'FOSCARNET [VANDF]', 'phosphonoformic acid(PFA)', 'MSL & PFA', 'FOSCARNET [WHO-DD]', 'Phosphono-formic acid(PFA)', 'hydroxycarbonylphosphonic acid', 'SCHEMBL23633', 'BSPBio_003067', 'Foscarnet & IFN-.ALPHA.', 'KBioGR_001419', 'KBioSS_001839', 'DivK1c_000915', 'SPBio_000735', 'GTPL5497', 'DTXCID0028452', 'KBio1_000915', 'KBio2_001839', 'KBio2_004407', 'KBio2_006975', 'KBio3_002567', 'NINDS_000915', 'ZJAOAACCNHFJAH-UHFFFAOYSA-N', 'BDBM50011181', 'Phosphonoformic acid & IFN-.ALPHA.', 'AKOS006281397', 'DB00529', 'IDI1_000915', 'Phosphonoformic acid trisodium salt hexa', '(PFA)dihydroxyphosphinecarboxylic acid oxide', 'dihydroxyphosphinecarboxylic acid oxide(PFA)', 'NS00005428', 'C06456', 'EN300-708767', 'Q420387', '6-(2-Nitrophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole', 'Phosphonoformate(trisodium) & Recombinant Alpha-A Interferon', 'Dihydroxyphosphinecarboxylic acid oxide and MSL, neutralizing monoclonal antibody', 'FOSCARNET SODIUM', '63585-09-1', 'Trisodium phosphonoformate', 'Triapten', 'Trisodium carboxyphosphate', 'Foscarnet sodique', 'Foscarneto sodico', 'Foscarnetum natricum', 'EHB 776', 'Phosphonoformic acid, trisodium salt', 'Foscarnetsodium', 'Sodium phosphonatoformate', 'EHB-776', 'Foscarnet sodium anhydrous', 'trisodium;phosphonatoformate', 'Foscarnet trisodium', '8C5OQ81LWT', 'A-29622', 'CHEBI:141644', 'phosphonoformic acid trisodium salt', 'Foscarnet (sodium)', 'Foscavir (TN)', 'Phosphinecarboxylic acid, dihydroxy-, oxide, trisodium salt', 'NSC-313410', 'NSC-758148', 'Foscarnet sodium hydrate', 'DTXSID6023078', 'NCGC00094941-01', 'Foscarnet sodico', 'Trisodium phosphonoformte hexahydrate', 'trisodium dioxidophosphinecarboxylate oxide', 'Foscarnet sodico [Spanish]', 'Foscarnet sodique [French]', 'DTXCID603078', 'Foscarnetum natricum [Latin]', 'CHEMBL754', 'Trisodium phosphonoformate;Phosphonoformic acid trisodium salt', 'Virudin', 'Gefin', 'Foscarnet sodique [INN-French]', 'UNII-964YS0OOG1', 'Foscarneto sodico [INN-Spanish]', 'Foscarnetum natricum [INN-Latin]', 'Formic acid, phosphono-, trisodium salt, hexahydrate', 'PHOSPHINECARBOXYLIC ACID, 1,1-DIHYDROXY-, 1-OXIDE, SODIUM SALT (1:3)', 'DRG-0017', 'FOSCARNET SODIUM (MART.)', 'FOSCARNET SODIUM (USP-RS)', 'CAS-63585-09-1', 'Dihydroxyphosphinecarboxylic acid oxide trisodium salt hexahydrate', 'FOSCARNET SODIUM (USP MONOGRAPH)', 'A 29622', 'UNII-8C5OQ81LWT', 'Dihydroxyphosphinecarboxylic acid oxide trisodium salt', 'FOSCARNET SODIUM HEXAHYDRATE (EP MONOGRAPH)', 'foscarnet de sodio', 'trisodium carboxyphosphate (anhydrous)', 'trisodium phosphonoformate (anhydrous)', 'Foscarnet sodium [USAN:USP:INN:BAN]', 'trisodium dioxidophosphanecarboxylate oxide', 'Phosphonoformate Trisodium', 'Foscarnet sodium (USP/INN)', 'FOSCARNET SODIUM [MI]', 'SPECTRUM1502019', 'FOSCARNET SODIUM [INN]', 'Foscarnet sodium Assay Standard', 'HMS502N17', 'FOSCARNET SODIUM [WHO-DD]', 'HMS1921D18', 'HMS2092N15', 'HMS3651J20', 'BCP14044', 'Tox21_111364', 'CCG-40026', 's3076', 'AKOS003599741', 'AKOS015951387', 'Tox21_111364_1', 'AC-2085', 'KS-1418', 'NSC 313410', 'NSC 758148', 'NCGC00094941-02', 'NCGC00178317-03', 'AC-19808', 'FT-0626544', 'SW220295-1', 'D00579', 'D78325', 'Q27225687', 'foscarnet', 'Foscarnet (sodium)', '63585-09-1']	125.97181	-0.1579000000000001	missing	mcedrug	pluskal_fda_drugs_5006_A14_id
HNDVDQJCIGZPNO-YFKPBYRVSA-N	HNDVDQJCIGZPNO	NC(Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O	L-histidine	['L-histidine', 'histidine', '71-00-1', 'H-His-OH', 'glyoxaline-5-alanine', 'Anti-rheuma', 'L-(-)-Histidine', 'Istidina', 'S-Histidine', '(L)-Histidine', 'histidina', 'Histidinum', 'HISTIDINE, L-', '(S)-4-(2-Amino-2-carboxyethyl)imidazole', 'Histidine (VAN)', 'FEMA No. 3694', '(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid', 'L-Hisidine', 'L-Histidin', '(S)-alpha-amino-1H-imidazole-4-propanoic acid', 'Histidine [USAN:INN]', 'Histidinum [INN-Latin]', '4-(2-Amino-2-carboxyethyl)imidazole', '(S)-Histidine', 'his', 'Histidina [INN-Spanish]', 'L-beta-(4-Imidazolyl)alanin', '(S)-2-Amino-3-(4-imidazolyl)propionsaeure', 'L-hystidine', 'HSDB 1810', '1H-Imidazole-4-alanine, (S)-', 'AI3-26558', 'EINECS 200-745-3', 'L-beta-(4-Imidazolyl)-alpha-alanin', '(S)-alpha-Amino-1H-imidazole-4-propionic acid', 'L-His', 'L-Alanine, 3-(1H-imidazol-4-yl)-', 'NSC 137773', 'UNII-4QD397987E', 'CHEBI:15971', 'alpha-Amino-4(or 5)-imidazolepropionic acid', 'Histidine (L-Histidine)', 'MFCD00064315', '4QD397987E', 'NSC-137773', 'alpha-Amino-1H-imidazole-4-propionic acid, (S)-', '1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-', '(S)-a-Amino-1H-imidazole-4-propanoic acid', 'DTXSID9023126', '(S)-2-Amino-3-(4-imidazolyl)propionic acid', 'L-Histidine Base', '7006-35-1', 'HISTIDINE (II)', 'HISTIDINE [II]', 'Histidinum (INN-Latin)', 'Histidina (INN-Spanish)', 'HISTIDINE (MART.)', 'HISTIDINE [MART.]', '(2S)-2-amino-3-(imidazol-4-yl)propanoic acid', 'histidin', 'HISTIDINE (EP MONOGRAPH)', 'HISTIDINE [EP MONOGRAPH]', 'HISTIDINE (USP MONOGRAPH)', 'HISTIDINE [USP MONOGRAPH]', 'Histidine, monohydrochloride', 'CHEBI:27570', 'NSC137773', '1hsl', '1lag', '[3H]histidine', 'Histidine,(S)', '[3H]-histidine', '(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride', 'L-His-OH', 'Histidine (USP/INN)', 'HISTIDINE [INN]', 'HISTIDINE [MI]', 'L-Histidine (JP17)', 'L-2-Amino-3-(4-imidazolyl)propionic acid', 'HISTIDINE [HSDB]', 'HISTIDINE [INCI]', 'HISTIDINE [USAN]', 'HISTIDINE [VANDF]', 'Lopac-H-8125', 'bmse000039', 'bmse000976', 'bmse001015', 'L-HISTIDINE [FCC]', 'L-HISTIDINE [JAN]', 'L-Histidine (H-His-OH)', 'amino-4-imidazoleproprionate', 'HISTIDINE [WHO-DD]', 'L-HISTIDINE [FHFI]', 'SCHEMBL3259', 'Lopac0_000566', 'US9138393, Histidine', 'US9144538, Histidine', '(S)1H-Imidazole-4-alanine', 'CHEMBL17962', 'L-HISTIDINE [USP-RS]', '(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid', '(S)-1H-Imidazole-4-alanine', 'BDBM7953', 'DTXCID503126', 'GTPL3310', 'GTPL4670', 'L-Histidine, non-animal source', 'Imidazole C-4(5) deriv. 5', 'amino-4-imidazoleproprionic acid', 'amino-1H-imidazole-4-propanoate', 'Treating Periodontitis Toothpaste', 'L-Histidine, p.a., 98.5%', 'BDBM181118', '3-(1H-imidazol-4-yl)-L-Alanine', 'HY-N0832', 'amino-1H-imidazole-4-propanoic acid', 'AKOS015854051', 'AKOS026676613', 'AM81801', 'CCG-204656', 'CS-7781', 'DB00117', 'SDCCGSBI-0050549.P002', 'SERINE IMPURITY C [EP IMPURITY]', '(S)-a-Amino-1H-imidazole-4-propanoate', 'NCGC00015518-01', 'NCGC00162189-01', 'NCGC00162189-02', 'NCGC00162189-05', 'AC-35086', 'AS-14171', 'CAREDO Treating Periodontitis Toothpastes', '(S)-alpha-Amino-1H-imidazole-4-propanoate', '(S)-alpha-Amino-1H-imidazole-4-propionate', 'L-Histidine, BioUltra, >=99.5% (NT)', 'H0149', 'L-Histidine, SAJ special grade, >=98.5%', 'NS00074195', 'S3989', 'EN300-57334', '(S)-2-Amino-3-(imidazol-4-yl)propanoic acid', 'C00135', 'CAREDO Treating Periodontitis Toothpastes100g', 'D00032', 'D70843', 'H-2310', 'L-Histidine, ReagentPlus(R), >=99% (TLC)', 'M02982', 'L-Histidine, Vetec(TM) reagent grade, >=99%', '(S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid', 'Q485277', 'B81AEDB0-EACA-4296-9BAB-52D60F137FFB', '1H-Imidazole-4-propanoic acid, .alpha.-amino-, (S)-', 'F8881-8926', 'F8889-0575', 'L-Histidine, certified reference material, TraceCERT(R)', 'Z359369984', 'Histidine, European Pharmacopoeia (EP) Reference Standard', 'L-Histidine, United States Pharmacopeia (USP) Reference Standard', 'L-Histidine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Histidine, cell culture tested, meets EP, USP testing specifications, from non-animal source', 'L-histidine', 'L-Histidine', '71-00-1']	155.069477	-0.6906100000000006	both	mcedrug	pluskal_fda_drugs_5006_A14_id
ACGDKVXYNVEAGU-UHFFFAOYSA-N	ACGDKVXYNVEAGU	NC(N)=NCCN1CCCCCCC1	NC(N)=NCCN1CCCCCCC1	GUANETHIDINE	"['GUANETHIDINE', 'Ismelin', 'Oktadin', 'Abapresin', 'Sanotensin', '55-65-2', 'Eutensol', 'Octadine', 'Octatensine', 'Oktatensin', 'Oktatenzin', 'Dopam', 'Dopom', 'Guanethidinum', 'Guanetidina', 'Octatensin', 'Isobarin', ""2-(1'-Azacyclooctyl)ethylguanidine"", 'guanethidine sulfate', 'Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-', 'N-(2-Perhydroazocin-1-ylethyl)guanidine', 'Azocine, 1-(2-guanidinoethyl)octahydro-', '2-(1-N,N-Heptamethyleneimino)ethylguanidine', '(2-(Octahydro-1-azocinyl)ethyl)guanidine', '1-[2-(azocan-1-yl)ethyl]guanidine', 'Heptamethylenimine, 1-(2-guanidinoethyl)-', 'Octadin', 'HSDB 3092', '1-(2-azocan-1-ylethyl)guanidine', 'UNII-ZTI6C33Q2Q', 'EINECS 200-241-3', '2-[2-(azocan-1-yl)ethyl]guanidine', 'ZTI6C33Q2Q', 'Iporal', 'Guanethidine (INN)', 'CHEBI:5557', 'Guanetidin sulfate', 'Azocine, 1-((2-(aminoiminomethyl)amino)ethyl)octahydro-', 'DTXSID5023116', '(2-(hexahydro-1(2h)-azocinyl)ethyl)guanidine', '1-(2-(Azocan-1-yl)ethyl)guanidine', 'Su 5864 sulfate (1:1)', '[2-(Octahydro-1-azocinyl)ethyl]guanidine', 'GUANETHIDINE [INN]', 'Guanethidine [INN:BAN]', 'Guanidine, [2-(hexahydro-1(2H)-azocinyl)ethyl]-', 'Guanethidinum [INN-Latin]', 'Guanetidina [INN-Spanish]', '2-(2-(azocan-1-yl)ethyl)guanidine', 'NSC29863', '[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine', 'CAS-60-02-6', 'NCGC00016272-01', '((2-Hexahydro-1(2H)-azocinyl)ethyl)guanidine', 'Azocine, 1-[[2-(aminoiminomethyl)amino]ethyl]octahydro-', 'Octatenzine', '3h-guanethidine', 'Iporal (Salt/Mix)', 'Isobarin (Salt/Mix)', 'SU 5864', 'Spectrum_000837', 'Prestwick0_000317', 'Prestwick1_000317', 'Prestwick2_000317', 'Prestwick3_000317', 'Spectrum2_001103', 'Spectrum3_000446', 'Spectrum4_000568', 'Spectrum5_000784', 'GUANETHIDINE [MI]', 'CHEMBL765', 'GUANETHIDINE [HSDB]', 'GUANETHIDINE [VANDF]', 'SCHEMBL34753', 'BSPBio_000314', 'BSPBio_002092', 'KBioGR_000976', 'KBioSS_001317', 'SU 5864 (Salt/Mix)', 'DivK1c_000539', 'GUANETHIDINE [WHO-DD]', 'SPBio_001206', 'SPBio_002533', 'BPBio1_000346', 'DTXCID203116', 'GTPL7194', 'KBio1_000539', 'KBio2_001317', 'KBio2_003885', 'KBio2_006453', 'KBio3_001312', 'C02CC02', 'S01EX01', 'NINDS_000539', 'HY-B1251', 'STR07524', '.Beta.-1-Azacyclooctylethylguanidine', 'N-[2-(azocan-1-yl)ethyl]guanidine', 'AKOS005614041', 'N-[2-(1-Azocanyl)ethyl]guanidine #', 'CCG-213488', 'DB01170', 'IDI1_000539', ""N''-[2-(azocan-1-yl)ethyl]guanidine"", 'NCGC00016272-02', 'NCGC00016272-03', 'NCGC00247765-01', 'SBI-0051399.P003', 'AB00053479', 'CS-0013044', 'NS00001475', 'C07036', 'D08030', 'EN300-123310', 'AB00053479_04', 'AB00053479_05', 'L000732', 'Q420673', 'Guanidine, N-[2-(hexahydro-1(2H)-azocinyl)ethyl]-', 'Z1198152903', 'Guanethidine monosulfate', '645-43-2', 'Ismelin sulfate', 'Guanethidine (sulfate)', 'Guanethidine Sulphae', 'guanethidine monosulphate', 'EINECS 211-442-0', 'UNII-5UBY8Y002G', '5UBY8Y002G', '1-(2-(azocan-1-yl)ethyl)guanidine sulfate', 'N-(2-Guanidino ethyl)heptamethylenimine sulfate', '2-(Octahydro-1-azocinyl)ethyl guanidine sulphate', 'Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-, sulfate (1:1)', '645-43-2 (sulfate)', '(2-(Hexahydro-1(2H)-azocinyl)ethyl)guanidine sulfate (1:1)', 'CHEBI:51016', '(2-(Hexahydro-1(2H)-azocinyl)ethyl) guanidine hydrogen sulfate', '2-[2-(azocan-1-yl)ethyl]guanidine;sulfuric acid', 'Guanidine, [2-(hexahydro-1(2H)-azocinyl)ethyl]-, sulfate (1:1)', 'Guanethidine monosulfate [USAN:USP]', 'Guanethidine bisulfate', 'ESIMIL COMPONENT GUANETHIDINE MONOSULFATE', 'GUANETHIDINE MONOSULFATE COMPONENT OF ESIMIL', ""N''-[2-(azocan-1-yl)ethyl]guanidine; sulfuric acid"", 'Ismelin sulfate (2:1)', '(2-(HEXAHYDRO-1(2H)-AZOCINYL)ETHYL)GUANIDINE SULFATE (1:1).', '(2-(HEXAHYDRO-1(2H)-AZOCINYL)ETHYL)GUANIDINE SULPHATE (1:1).', 'Guanethidine monosulfate (USAN:USP)', 'GUANIDINE, (2-(HEXAHYDRO-1(2H)-AZOCINYL)ETHYL)-, SULPHATE (1:1)', 'GUANETHIDINE MONOSULFATE (MART.)', 'GUANETHIDINE MONOSULFATE [MART.]', 'GUANETHIDINE MONOSULFATE (USP-RS)', 'GUANETHIDINE MONOSULFATE [USP-RS]', 'GUANETHIDINE MONOSULFATE (EP IMPURITY)', 'GUANETHIDINE MONOSULFATE [EP IMPURITY]', 'Guanethidine monosulfate [USAN]', 'GUANETHIDINE MONOSULFATE (EP MONOGRAPH)', 'GUANETHIDINE MONOSULFATE (USP MONOGRAPH)', 'GUANETHIDINE MONOSULFATE [EP MONOGRAPH]', 'GUANETHIDINE MONOSULFATE [USP MONOGRAPH]', '1-(2-azocan-1-ylethyl)guanidine sulfate', 'Isomelin', 'Guanethidinesulfate', 'Prestwick_249', 'Ismelin (TN)', '[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine sulfate (2:1)', 'Monosulfate, Guanethidine', 'Azocine, sulfate (2:1)', 'CHEMBL1345', 'SCHEMBL51039', 'Guanethidine Sulfate (1:1)', 'Guanethidine sulfate (JP17)', 'SPECTRUM1500323', 'Guanethidine monosulfate (USP)', 'SCHEMBL11658850', 'HMS501K21', '(2-(Hexahydro-(2H)-azocin-1-yl)ethyl)guanidinium sulphate', 'DTXSID20110019', 'HMS1568P16', 'HMS1920B19', 'HMS2091J05', 'HMS3749O19', 'Pharmakon1600-01500323', 'METHYLTRIALLYLAMMONIUMBROMIDE', 'HY-B0800', 'AC-479', 'CCG-39688', 'GUANETHIDINE MONOSULFATE [MI]', 'MFCD00035403', 'NSC757045', 's5496', 'AKOS015856688', 'AKOS026750543', 'WLN: T8NTJ A2MYZUM & 2WSQQ', 'CS-3931', 'NSC-757045', 'GUANETHIDINE MONOSULFATE [VANDF]', 'GUANETHIDINE MONOSULFATE [WHO-DD]', 'NCGC00094691-01', 'NCGC00094691-02', 'AS-57397', '.beta.-1-Azacyclooctylethylguanidine sulfate', 'NS00078870', 'D04382', '[2-(Octahydro-1-azocinyl)ethyl]guanidine sulfate', 'N-[2-(azocan-1-yl)ethyl]guanidine; sulfuric acid', 'SR-05000001637', '1-[2-(Azocan-1-yl)ethyl]guanidine (1/2H2SO4)', 'SR-05000001637-1', '[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine sulfate', 'Q27122277', 'N-[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine Sulfate', 'Guanethidine monosulfate, United States Pharmacopeia (USP) Reference Standard', 'GUANETHIDINE', 'Guanethidine (sulfate)', '645-43-2']"	198.184447	0.5258999999999996	positive	mcedrug	pluskal_fda_drugs_5006_A14_id
CZGUSIXMZVURDU-JZXHSEFVSA-N	CZGUSIXMZVURDU	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ANGIOTENSIN II	['ANGIOTENSIN II', '4474-91-3', 'Angiotensin II human', 'Hypertensin', 'Human angiotensin II', 'Ang II', 'Angiotensin II (human)', '5-L-Isoleucineangiotensin II', 'Angiotensin II, human', '5-Isoleucine-angiotensin II', 'Angiotensin II (mouse)', 'Giapreza', 'Asp-Arg-Val-Tyr-Ile-His-Pro-Phe', '1-8-Angiotensin I', 'Ile(5)-angiotensin II', 'Isoleucine5-angiotensin II', 'DRVYIHPF', 'CHEBI:2719', 'Delivert', 'ANG-(1-8)Octapeptide', 'isoleucine(5)-angiotensin II', 'UNII-M089EFU921', 'Ile5-angiotensin II', 'Angiotensin II, 5-L-isoleucine-', '1-L-Aspasaginyl-5-L-valyl angiotensin octapeptide', 'Angiotensin II (human type)', 'CHEMBL408403', 'LJPC-501', 'Angiotensinum II', 'L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine', 'L-Phenylalanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-', 'N-(1-(N-(N-(N-(N-(N(2)-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine', 'Hypertensin II', '(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-17-amino-5-((S)-sec-butyl)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-((diaminomethylene)amino)propyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid', 'Alanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-3-phenyl-, L-', 'Angiotensinum II (INN-Latin)', 'Angiotensina II (INN-Spanish)', 'Angiotensin II, ile(5)-', 'Angiotensin ii [INN:JAN]', 'angiotensine II', 'Angiotensin 2', 'Angiotensin-(1-8) Octapeptide', 'Delivert (TN)', 'C50H71N13O12', 'Angiotensin II heavy', 'Angiotensin II (9CI)', 'Angiotensin II (USAN)', 'ANGIOTENSINII,HUMAN', 'SCHEMBL1189', 'Angiotensin II (acetate);Ang II (acetate);DRVYIHPF (acetate)', 'GTPL2504', 'SCHEMBL9013957', 'DTXSID4036778', 'SCHEMBL20502357', 'CHEBI:48432', 'C01CX09', 'DTXSID30196288', 'CHEBI:131170', 'ty-10721', 'M089EFU921', 'Angiotensin II (human type) (JAN)', 'BDBM50228195', 'BDBM50236697', 'HB3488', 'AKOS016010178', 'DB11842', 'NCGC00167130-01', 'HY-13948', 'NS00074073', 'Asp1-Arg2-Val3-Tyr4-Ile5-His6-Pro7-Phe8', 'C02135', 'C75211', 'D02014', 'DRVY-I*-HPF [I*= I(13C6,15N)]', 'A872469', 'EN300-19742056', 'Q412999', '32044-01-2, 4474-91-3 (salt)', 'ANG-(1-8)Octapeptide, Hypertensin, 4474-91-3, Giapreza', 'Conalbumin (328-332), 1226776-54-0, RVPSL peptide', 'ProteoMass(TM) Angiotensin II MALDI-MS Standard, vial of 10 nmol', '(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-4-yl)methyl)-17-amino-5-((S)-sec-butyl)-1-((S)-2-(((S)-1-carboxy-2-phenylethyl)carbamoyl)pyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazanonadecan-19-oic acid', '(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid', '(3S)-3-AMINO-3-{[(1S)-4-CARBAMIMIDAMIDO-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PYRROLIDIN-1-YL]-3-(1H-IMIDAZOL-4-YL)-1-OXOPROPAN-2-YL]CARBAMOYL}-2-METHYLBUTYL]CARBAMOYL}-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}-2-METHYLPROPYL]CARBAMOYL}BUTYL]CARBAMOYL}PROPANOIC ACID', 'L-phenylalanine, L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-', 'Angiotensin II acetate', '68521-88-0', 'Angiotensin II human acetate', 'Human angiotensin II acetate salt', 'Angiotensin II human (acetate)', 'ASP-ARG-VAL-TYR-ILE-HIS-PRO-PHE ACETATE SALT', '32044-01-2', 'Angiotensin II acetate (USAN)', 'Angiotensin II acetate [USAN]', 'Angiotensin II acetate human', 'UNII-31L3HS630A', '(Ile5)-Angiotensin II acetate', 'Ang II acetate', 'DRVYIHPF acetate', 'Giapreza (TN)', 'Angiotensin ii triacetate', 'Angiotensin II monoacetate', 'Angiotensin II acetate salt', 'Angiotensin II, 5-L-isoleucine-, acetate (salt)', 'Angiotensin II, 5-L-isoleucine-, monoacetate (salt)', 'SCHEMBL1585377', 'CHEMBL3989932', '31L3HS630A', 'Angiotensin II (human) (acetate)', 'DTXSID501027705', 'Angiotensin II, human acetate salt', 'HY-13948A', 'MFCD00133092', 'AKOS040759453', 'CCG-270639', 'MS-31969', 'CS-0102935', 'D11142', 'G12348', 'Q27256060', 'Angiotensin II acetate;Ang II acetate;DRVYIHPF acetate', 'ANGIOTENSIN II', 'Angiotensin II human (acetate)', '68521-88-0']	1045.534515	-1.9412400000000165	negative	mcedrug	pluskal_fda_drugs_5006_A14_id
UNFWWIHTNXNPBV-WXKVUWSESA-N	UNFWWIHTNXNPBV	CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	Spectinomycin	"['Spectinomycin', 'actinospectacin', '1695-77-8', 'Espectinomicina', 'Trobicin', 'Antibiotic 2233wp', 'Spectam', 'Togamycin', 'Spectinomycine', 'Spectinomycinum', 'Spectinomicina [Italian]', 'Actinospectacina [Italian]', 'Prospec', 'Adspec', 'Spectinomycin hydrochloride', 'Spectinomycine [INN-French]', 'Spectinomycinum [INN-Latin]', 'Espectinomicina [INN-Spanish]', 'M-141', 'Spectinomycin dihydrochloride', '93AKI1U6QF', 'CHEBI:9215', 'SCM', 'CHX-3101', 'Spectinomycin (INN)', 'Actinospectacina', 'SPECTINOMYCIN [INN]', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one', '4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-', '4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'M 141', 'U 18409', '22189-32-8', 'Spectinomycin [INN:BAN]', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one', '4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'U 18409 E', 'XK 43-1', 'U-18409E', 'EINECS 216-911-3', 'UNII-93AKI1U6QF', 'Spectinomycin HCl/ Sulphate', 'BRN 2171701', 'SR-05000001868', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-3,5a,6,7,8,9,9a,10a-octahydro-2H-benzo[[?]]pyrano[[?]][1,4]dioxin-4-one', 'Prospec (TN)', 'Adspec (TN)', 'SPCM', 'NSC132679', 'NSC248616', 'Spectrum_000954', 'Prestwick0_000804', 'Prestwick1_000804', 'Prestwick2_000804', 'Prestwick3_000804', 'Spectrum2_001315', 'Spectrum3_000898', 'Spectrum4_000993', 'Spectrum5_001407', 'SPECTINOMYCIN [MI]', 'SCHEMBL3533', 'CHEMBL1167', 'BSPBio_000667', 'KBioGR_001425', 'KBioSS_001434', 'SPECTINOMYCIN [VANDF]', 'DivK1c_000137', 'SPECTINOMYCIN [MART.]', 'SPBio_001409', 'SPBio_002588', 'SPECTINOMYCIN [WHO-DD]', 'BPBio1_000735', 'Actinospectacin; Antibiotic 2233wp; Espectinomicina;Togamycin; Trobicin', 'DTXSID9023592', 'GTPL11127', 'KBio1_000137', 'KBio2_001434', 'KBio2_004002', 'KBio2_006570', 'KBio3_001816', 'NINDS_000137', 'HMS2089C03', 'SPECTINOMYCIN [GREEN BOOK]', 'HY-B1828', 'AKOS015961272', 'CCG-208273', 'DB00919', 'IDI1_000137', 'SMP1_000276', 'NCGC00017354-02', 'NCGC00017354-03', 'NCGC00017354-04', 'NCGC00142531-01', 'NCGC00142531-02', 'AC-13570', 'NCI60_000023', 'SBI-0051514.P003', 'CS-0013897', 'C02078', 'D08526', 'U18409', 'AB00642548-10', 'AB00642548-11', 'AB00642548_12', 'AB00642548_13', 'A878657', 'Q416154', 'U-18409', 'ACTINOSPECTACIN; ESPECTINOMICINA; CHX-3101', 'SR-05000001868-4', 'ETHYL2-ANILINO-4-CHLORO-5-FORMYL-3-THIOPHENECARBOXYLATE', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one', '(2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)octahydro-2h-benzo[b]pyrano[2,3-e][1,4]dioxin-4(3h)-one', '(2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE', '21736-83-4', 'Spectinomycin HCl', 'Spectinomycin 2HCl', 'Spectinomycin (dihydrochloride)', 'Spectinomycin hydrochloride anhydrous', 'CHEBI:9216', 'DTXSID9045429', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-benzo[b]pyrano[2,3-e][1,4]dioxin-4-one dihydrochloride', 'DTXCID7025429', '296JEI210Z', 'NSC-248616', 'Spectinomycin (hydrochloride hydrate)', 'Spectinomycin diHCl', 'Prestwick_106', 'Spectinomycin (dihydrochloride pentahydrate)', '4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, DIHYDROCHLORIDE', '4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, HYDROCHLORIDE, (1:2), (2R,4AR,5AR,6S,7S,8R,9S,9AR,10AS)-', '4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,dihydrochloride, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'NCGC00016754-01', 'CAS-21736-83-4', 'SCHEMBL184452', 'SPECTRUM1500538', 'CHEMBL3184600', '(+)-Spectinomycin Dihydrochloride', 'HMS1570B09', 'HMS1920P22', 'HY-B0438', 'Tox21_110592', 'CCG-39253', 's2510', 'AKOS016010051', 'Tox21_110592_1', 'NCGC00017354-07', 'AS-75254', 'SPECTINOMYCIN HYDROCHLORIDE [WHO-DD]', 'NS00093599', 'S0584', 'EN300-74585', 'D78306', 'A878943', 'SR-05000001868-3', 'SR-05000001868-5', 'W-107526', 'Q27108317', 'Spectinomycin hydrochloride, Antibiotic for Culture Media Use Only', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0(3),?]tetradecan-7-one dihydrochloride', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0,3,8]tetradecan-7-one dihydrochloride', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;dihydrochloride', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride', ""(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium dichloride"", '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4H-pyrano[2,3-b][1,4]benzodioxin-4-one Hydrochloride', '(2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE DIHYDROCHLORIDE', 'Spectinomycin', 'Spectinomycin (dihydrochloride)', '21736-83-4']"	332.158351	-2.925599999999996	positive	mcedrug	pluskal_fda_drugs_5006_A14_id
SPIUTQOUKAMGCX-UHFFFAOYSA-N	SPIUTQOUKAMGCX	Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O	Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O	flavoxate	['flavoxate', '15301-69-6', 'Flavoxato', 'Flavossato', 'Flavoxatum', '2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate', 'Bladuril', 'Flavoxatum [INN-Latin]', 'Flavoxato [INN-Spanish]', '4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)ethyl ester', 'EINECS 239-337-5', '2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate', 'UNII-3E74Y80MEY', 'Flavoxate (INN)', '2-piperidinoethyl 3-methylflavone-8-carboxylate', '3E74Y80MEY', 'CHEBI:5088', '2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate', 'beta-piperidinoethyl 3-methylflavone-8-carboxylate', 'Spasuret hydrochloride', '2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate', '2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylat', 'DTXSID3023053', 'Flavossato [DCIT]', 'W-61', 'FLAVOXATE [INN]', 'Flavoxatum (INN-Latin)', 'Flavoxato (INN-Spanish)', 'AK 123', 'Flavoxate [INN:BAN]', 'Flavoxate HCI', 'Bladuril (TN)', 'NCGC00016636-01', 'CAS-3717-88-2', 'Flavoxate- Bio-X', 'FLAVOXATE [MI]', 'Prestwick0_000242', 'Prestwick1_000242', 'Prestwick2_000242', 'Prestwick3_000242', 'FLAVOXATE [VANDF]', 'Piperidinoethyl-3-methylflavone-8-carboxylate', 'FLAVOXATE [WHO-DD]', 'CHEMBL1493', 'Oprea1_293788', 'SCHEMBL25801', 'BSPBio_000024', 'SPBio_002243', 'BPBio1_000028', 'DTXCID003053', 'GTPL7187', 'SPIUTQOUKAMGCX-UHFFFAOYSA-', 'G04BD02', 'SPIUTQOUKAMGCX-UHFFFAOYSA-N', 'HY-B0549', '1-Piperidinoethanol, 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate', '2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate', 'AKOS015967074', 'DB01148', 'NCGC00016636-02', 'NCGC00016636-03', 'BF164464', 'CS-0009510', 'FT-0705368', 'NS00008498', 'C07809', 'D07961', 'EN300-18102123', 'L001104', 'Q848264', 'W-108042', 'BRD-K47639036-003-03-3', '2-(1-piperidyl)ethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate', '2-Piperidinoethyl-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate', '2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate #', '2-piperidin-1-ylethyl 3-methyl-4-oxidanylidene-2-phenyl-chromene-8-carboxylate', 'HWL', 'InChI=1/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3', 'Flavoxate hydrochloride', '3717-88-2', 'Flavoxate HCL', 'Urispas', 'Peflate', 'Spasmal', 'DW-61', 'NSC-114649', 'Flavoxate (hydrochloride)', 'Bladderon', 'Urispadol', 'DW 61 (flavoxate)', 'Verrispasmin amp.', '2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride', 'Rec 7/0040', 'CCRIS 1950', 'CHEBI:5089', 'DTXSID1047784', 'UNII-9C05J6089W', 'Rec-7-0040', 'Rec-7-0040;DW61', 'EINECS 223-066-4', '9C05J6089W', 'NSC 114649', '2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate hydrochloride', 'DTXCID1027764', 'MFCD00072099', 'NSC114649', '4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)ethyl ester, hydrochloride', 'Piperidinoethyl-3-methylflavone-8-carboxylate hydrochloride', 'Flavoxate hydrochloride [USAN:USP:JAN]', '4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-piperidinoethyl ester, hydrochloride', 'Genurin', 'Spasuret', 'FLAVOXATE HYDROCHLORIDE (MART.)', 'FLAVOXATE HYDROCHLORIDE [MART.]', 'FLAVOXATE HYDROCHLORIDE (USP-RS)', 'FLAVOXATE HYDROCHLORIDE [USP-RS]', 'Flavoxate hydrochloride (USAN:USP:JAN)', 'FLAVOXATE HYDROCHLORIDE (EP IMPURITY)', 'FLAVOXATE HYDROCHLORIDE [EP IMPURITY]', 'FLAVOXATE HYDROCHLORIDE (EP MONOGRAPH)', 'FLAVOXATE HYDROCHLORIDE [EP MONOGRAPH]', 'FLAVOXATE HYDROCHLORIDE (USP MONOGRAPH)', 'FLAVOXATE HYDROCHLORIDE [USP MONOGRAPH]', 'Flavoxate  hydrochloride', 'SR-01000872667', '1-(2-(((3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl)oxy)ethyl)piperidinium chloride', '1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium chloride', 'Prestwick_884', 'REC 7-0040', 'Hydrochloride, Flavoxate', 'Rec-7-0040 HCl', 'MLS002154247', 'SCHEMBL124540', 'DW61', 'CHEMBL1200875', 'HY-B0549A', 'XOEVKNFZUQEERE-UHFFFAOYSA-N', '1-Piperidinoethanol, hydrochloride', 'DW 61', 'HMS1568B06', 'BCP13298', 'FLAVOXATE HYDROCHLORIDE [MI]', 'Tox21_110537', 'Flavoxate hydrochloride (JP17/USP)', 'FLAVOXATE HYDROCHLORIDE [JAN]', 's4027', 'FLAVOXATE HYDROCHLORIDE [USAN]', 'AKOS025310107', 'Tox21_110537_1', 'AC-1093', 'CCG-220242', '1-Piperidineethanol, 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate, hydrochloride', '2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate hydrochloride', 'FLAVOXATE HYDROCHLORIDE [WHO-DD]', 'NCGC00016636-05', '3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid 2-(1-piperidinyl)ethyl ester hydrochloride', 'AS-12321', 'SMR000499576', 'F0717', 'FLAVOXATE HYDROCHLORIDE [ORANGE BOOK]', 'NS00083275', 'SW197005-3', 'D00718', 'D90684', 'EN300-123535', 'Flavoxate hydrochloride, >=98% (HPLC), solid', 'J-521367', 'SR-01000872667-1', 'Q27106648', 'WLN: T66 BO EVJ CR& D1 JVO2- AT6NTJ &GH', 'Z2768134941', '4H-1-Benzopyran-8-carboxylic acid, 2-piperidinoethyl ester, hydrochloride', 'Flavoxate hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Flavoxate hydrochloride, United States Pharmacopeia (USP) Reference Standard', '2-(Piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate monohydrochloride', '2-(piperidin-1-yl)ethyl3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylatehydrochloride', '2-Piperidinoethyl-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate hydrochloride', '4H-1-Benzopyran-8-carboxylic acid, 2-(1-piperidinyl)ethyl ester, hydrochloride', 'flavoxate', 'Flavoxate (hydrochloride)', '3717-88-2']	391.178358	4.393150000000004	positive	mcedrug	pluskal_fda_drugs_5006_A14_id
XSVMFMHYUFZWBK-NSHDSACASA-N	XSVMFMHYUFZWBK	CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1	CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1	rivastigmine	['rivastigmine', '123441-03-2', 'Exelon', 'Prometax', 'ENA 713 free base', 'Rivastigmine Teva', 'Nimvastid', 'Exelon Patch', 'rivastigmine hexal', '(S)-Rivastigmine', 'S-Rivastigmine', 'Rivastigmine sandoz', '(S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate', 'SDZ ENA 713', 'SDZ-212-713', 'UNII-PKI06M3IW0', '3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', 'PKI06M3IW0', 'm-((S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', '(S)-3-(1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', 'Rivastigmine Transdermal System', 'SDZ 212-713', 'CHEBI:8874', 'ENA-713D', '[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate', 'ONO-2540', 'CHEMBL636', 'SDZ-212713', 'RIVASTIGMINE 1 A PHARMA', '3-((1S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate', 'DTXSID7023564', 'Carbamic acid, ethylmethyl-, 3-((1S)-1-(dimethylamino)ethyl)phenyl ester', 'RIVASTIGMINE 3M HEALTH CARE LTD', 'Ethylmethylcarbamic acid 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester', 'Carbamic acid, ethylmethyl-, 3-(1-(dimethylamino)ethyl)phenyl ester, (S)-', 'RIVASTIGMINE (MART.)', 'RIVASTIGMINE [MART.]', 'RIVASTIGMINE (USP-RS)', 'RIVASTIGMINE [USP-RS]', '3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate', 'RIVASTIGMINE (EP MONOGRAPH)', 'RIVASTIGMINE [EP MONOGRAPH]', 'RIVASTIGMINE (USP MONOGRAPH)', 'RIVASTIGMINE [USP MONOGRAPH]', 'Carbamic acid, N-ethyl-N-methyl-, 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester', 'SR-05000001475', 'rivastigminum', 'Rivastigmina', '3-((1S)-1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate', 'MFCD00871496', 'Prometax (TN)', 'Rivastigmine [USAN:INN:BAN:JAN]', 'Rivastigmine.tartrate', 'Rivastigmine impurity D', 'RIVASTIGMINE [MI]', 'RIVASTIGMINE [INN]', 'RIVASTIGMINE [JAN]', 'RIVASTIGMINE [USAN]', 'SCHEMBL2764', 'RIVASTIGMINE [VANDF]', 'ethylmethylcarbamic acid 3-[1-(dimethylamino)ethyl]phenyl ester', 'MLS003876822', 'BIDD:GT0316', 'RIVASTIGMINE [WHO-DD]', 'Rivastigmine (JAN/USP/INN)', 'DTXCID703564', 'GTPL6602', 'RIVASTIGMINE [EMA EPAR]', 'BDBM10620', 'BDBM11682', 'AMY3808', 'N06DA03', 'XSVMFMHYUFZWBK-NSHDSACASA-N', 'HMS2089H18', 'HMS3715P15', 'HMS3885B18', 'RIVASTIGMINE [ORANGE BOOK]', '(S)-3-[1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', '(S)-N-ethyl-3-((1-dimethyl-amino)ethyl)-N-methylphenylcarbamate', '3-((1S)-1-(Dimethylamino)ethyl)phenyl  N-ethyl-N-methylcarbamate', 'AKOS015896334', 'AC-8250', 'CCG-221197', 'CS-0946', 'DB00989', 'NCGC00167531-03', 'NCGC00167531-17', 'AS-73448', 'HY-17368', 'SMR002203623', 'NS00000463', 'R0250', 'S4687', 'D03822', 'D82061', 'AB01275472-01', 'AB01275472_02', 'AB01275472_03', 'EN300-7403044', 'Q411887', 'SR-05000001475-1', 'SR-05000001475-2', 'W-200966', '[3-[(1S)-1-dimethylaminoethyl]phenyl] N-ethyl-N-methylcarbamate', '3-((1S)-1-(Dimethylamino)ethyl)phenyl N-ethyl N-methyl carbamate', 'Ethyl-methyl-carbamic acid 3-(1-dimethylamino-ethyl)-phenyl ester', 'Ethyl-methyl-carbamic acid 3-((R)-1-dimethylamino-ethyl)-phenyl ester', 'Ethyl-methyl-carbamic acid 3-((S)-1-dimethylamino-ethyl)-phenyl ester', '2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', 'Rivastigmine tartrate', '129101-54-8', 'Rivastigmine Hydrogen Tartrate', 'ENA 713', 'SDZ-ENA 713', 'Rivastigmine bitartrate', 'Rivastigmine hydrogentartrate', 'Rivastigmine (tartrate)', '(S)-3-(1-(Dimethylamino)ethyl)phenyl ethyl(methyl)carbamate (2R,3R)-2,3-dihydroxysuccinate', 'Rivastigmine Tartrate Salt', 'UNII-9IY2357JPE', 'Rivastigmine actavis', '9IY2357JPE', 'CHEBI:64358', 'Rivastigmine tartrate (Exelon)', 'RIVASTIGMINE (AS HYDROGEN TARTRATE)', 'Rivastigmine tartrate (USP)', 'Rivastigmine tartrate [USP]', '(2R,3R)-2,3-dihydroxybutanedioic acid 3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate', '(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate', 'Carbamic acid, ethylmethyl-, 3-((1S)-1-(dimethylamino)ethyl)phenyl ester, (2R,3R)-2,3-dihydroxybutanedioate (1:1)', 'Carbamic acid, N-ethyl-N-methyl-, 3-[(1S)-1-(dimethylamino)ethyl]phenyl ester, (2R,3R)-2,3-dihydroxybutanedioate (1:1)', 'RIVASTIGMINE TARTRATE (USP-RS)', 'RIVASTIGMINE TARTRATE [USP-RS]', 'RIVASTIGMINE TARTRATE (USP MONOGRAPH)', 'RIVASTIGMINE TARTRATE [USP MONOGRAPH]', 'RIVASTIGMINE HYDROGEN TARTRATE (MART.)', 'RIVASTIGMINE HYDROGEN TARTRATE [MART.]', 'RIVASTIGMINE HYDROGEN TARTRATE (EP MONOGRAPH)', 'RIVASTIGMINE HYDROGEN TARTRATE [EP MONOGRAPH]', 'DTXCID4027818', 'Rivastach', 'Exelon MR', 'Exelon TDS', 'Nimvastid (TN)', '(1S)-1-(3-((ethyl(methyl)carbamoyl)oxy)phenyl)-N,N-dimethylethanaminium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate', '(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)-N,N-dimethylethanaminium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate', '3-((1S)-1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate (2R,3R)-2,3-dihydroxybutanedioate', '3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate (2R,3R)-2,3-dihydroxybutanedioate', 'CARBAMIC ACID, N-ETHYL-N-METHYL-, 3-((1S)-1-(DIMETHYLAMINO)ETHYL)PHENYL ESTER, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE (1:1)', 'Rivastigmine tartrate;', 'Rivastigmine L-Tartrate', 'Rivastigmine tartrate- Bio-X', 'MLS006011143', 'CHEMBL1201092', 'GWHQHAUAXRMMOT-MBANBULQSA-N', 'HMS3678F17', 'HMS3884H05', 'Rivastigmine for system suitability', 'MFCD03700731', 'RIVASTIGMINE TARTRATE [VANDF]', 's2087', 'AKOS022179413', 'AC-3487', 'CCG-213410', 'CS-0947', 'AS-13921', 'BR164357', 'Carbamic acid, ethylmethyl-, 3-(1-(dimethylamino)ethyl)phenyl ester, (S)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)', 'HY-11017', 'N-Ethyl-N-methylcarbamic Acid 3-[(1S)-1-(Dimethylamino)ethyl]phenyl Ester (2R,3R)-2,3-Dihydroxybutanedioate', 'SMR004702920', 'RIVASTIGMINE HYDROGEN TARTRATE [MI]', 'RIVASTIGMINE TARTRATE [ORANGE BOOK]', 'AM20080949', 'R0093', 'SW199663-2', 'D02558', 'RIVASTIGMINE HYDROGEN TARTRATE [WHO-DD]', 'RIVASTIGMINE HYDROGEN TARTRATE [EMA EPAR]', 'Q-101313', 'Q27133236', '3-[(S)-1-(Dimethylamino)ethyl]phenyl N-Ethyl-N-methylcarbamate L-Tartrate', 'N-Ethyl-N-methylcarbamic Acid 3-[(S)-1-(Dimethylamino)ethyl]phenyl Ester L-Tartrate', 'Carbamic Acid, Ethylmethyl-, 3-((1S)-1-(dimethylamino)ethyl)phenyl Ester,(2R,3R)-2,3-dihydroxybutanedioate(1:1)', 'rivastigmine', 'Rivastigmine (tartrate)', '129101-54-8']	250.168128	2.24258	positive	mcedrug	pluskal_fda_drugs_5006_A14_id
UHRBTBZOWWGKMK-DOMZBBRYSA-N	UHRBTBZOWWGKMK	COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21	CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21	Flomoxef	['Flomoxef', '99665-00-6', 'Flomoxefum', 'FMOX', 'Flomoxef [INN]', 'flomoxef sodium', 'V9E5U5XF42', 'Flomoxef (INN)', 'Flomoxefo', '5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[(difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-, (6R,7R)-', 'Flomoxefum [Latin]', 'Flomoxefo [Spanish]', 'DTXSID5048845', 'UNII-V9E5U5XF42', '6315-S', '(6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00182999-01', 'FLOMOXEF [MI]', 'FLOMOXEF [WHO-DD]', 'SCHEMBL49438', 'CHEMBL15413', 'GTPL12251', 'CHEBI:135813', 'UHRBTBZOWWGKMK-DOMZBBRYSA-N', 'BCP20920', 'HY-B0706', 'AKOS015896442', 'DB11935', '5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-, (6r-cis)-', 'AC-15832', 'CS-0009596', 'NS00011563', 'D07963', 'A846063', 'Q5459999', '(-)-(6R,7R)-7-(2-((Difluoromethyl)thio)acetamido)-3-(((1-(2-hydroxyethyl)-1H-tetrazol-5-yl)thio)methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[2-(difluoromethylthio)-1-oxoethyl]amino]-3-[[[1-(2-hydroxyethyl)-5-tetrazolyl]thio]methyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[2-[bis(fluoranyl)methylsulfanyl]ethanoylamino]-3-[[1-(2-hydroxyethyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxidanylidene-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(7R)-7-(2-(difluoromethylthio)acetamido)-3-((1-(2-hydroxyethyl)-1H-tetrazol-5-ylthio)methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '92823-03-5', 'Flomoxef (sodium)', 'Flomoxef sodium salt', 'Flomoxef sodium [JAN]', '445HIB8XNF', 'Flumarin', '92823-03-5 (sodium)', '(6R,7R)-7-(2-((difluoromethyl)thio)acetamido)-3-(((1-(2-hydroxyethyl)-1H-tetrazol-5-yl)thio)methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'sodium;(6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'UNII-445HIB8XNF', '6315 s shionogi', '6315S', 'FLOMOXEF SODIUM [MART.]', 'HY-B0706A', 'FLOMOXEF SODIUM [WHO-DD]', 'FLOMOXEF SODIUM SALT [MI]', 'BCP12553', 'CS-0079851', 'G13061', 'Q27258707', '5-Oxa-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((difluoromethyl)thio)acetyl)amino)-3-(((1-(2-hydroxyethyl)-1H-tetrazol-5-yl)thio)methyl)-7-methoxy-8-oxo-, monosodium salt, cis-', '5-OXA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((((DIFLUOROMETHYL)THIO)ACETYL)AMINO)-3-(((1-(2-HYDROXYETHYL)-1H-TETRAZOL-5-YL)THIO)METHYL)-7-METHOXY-8-OXO-, SODIUM SALT (1:1), (6R,7R)-', '5-Oxa-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-((difluoromethyl)thio)acetamido)-3-(((1-(2-hydroxyethyl)-1H-tetrazol-5-yl)thio)methyl)-7-methoxy-8-oxo-, sodium salt, (6R,7R)-', '7R-7-(2-(DIFLUOROMETHYLTHIO)ACETAMIDO)-3-(1-(2-HYDROXYETHYL)-1H-TETRAZOL-5-YLTHIOMETHYL)-7-METHOXY-1-OXA-3-CEPHEM-4-CARBOXYLIC ACID SODIUM', 'Flomoxef', 'Flomoxef (sodium)', '92823-03-5']	496.064645	-1.3986099999999992	both	mcedrug	pluskal_fda_drugs_5006_A15_id
KBZOIRJILGZLEJ-LGYYRGKSSA-N	KBZOIRJILGZLEJ	NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O	NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	ARGIPRESSIN	['ARGIPRESSIN', 'Arginine vasopressin', '113-79-1', 'Argipressine', 'Pitressin', 'Argipresina', 'Argipressina', 'Argipressinum', 'Arg-vasopressin', '8-Arginine-vasopressin', 'beta-Hypophamine', 'Arginine-vasopressin', 'Vasopressin (arginine form)', 'CHEBI:34543', '8-L-Arginine-vasopressin', 'Argipressin tannate', 'UNII-Y4907O6MFD', 'DTXSID0048349', 'EINECS 204-035-4', '(Arg8)-Vasopressin', 'Argipresina [INN-Spanish]', 'Argipressine [INN-French]', 'Argipressinum [INN-Latin]', 'Vasophysin', 'CHEMBL373742', 'Y4907O6MFD', 'DTXCID5028324', '[Arg8]-Vasopressin', '(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide', 'Argpressin acetate', '8-L-Arginine vasopressin', 'Argipresina (INN-Spanish)', 'Argipressine (INN-French)', 'Argipressinum (INN-Latin)', '(cyclo S-S)CYFQNCPRG-NH2', '[cyclo S-S]CYFQNCPRG-NH2', 'AVP', 'Arg8-vasopressin', 'Argipressin [INN]', 'Argipressina [DCIT]', 'NCGC00166306-01', 'Argipressin [INN:BAN]', 'Rindervasopressin', 'Therapeutic ADH', '[3H]vasopressin', '1-(((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl)carbonyl)-L-prolyl-L-arginylglycinamide', '1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-arginylglycinamide', '3-(Phenylalanine)-8-arginineoxytocin', 'Arg8-vasopressin;AVP', 'Recombinant Vasopressin', 'Arginine-8-vasopressin', 'Argipressin or lypressin', '[8-Arginine]vasopressin', '[3H]Argipressin tannate', 'arginine vasopressin (AVP)', 'Argipressin tannate [USAN]', 'SCHEMBL43139', 'Vasopressin, 8-L-arginine-', 'GTPL2168', 'Recombinant Antidiuretic Hormone', 'SCHEMBL17874853', 'BDBM35667', 'arginine vasopressin, for bioassay', 'Tox21_113037', 'BDBM50044777', 'MFCD00076738', 'AKOS030529553', 'NCGC00166306-02', 'NCGC00188439-01', 'CAS-113-79-1', 'Oxytocin, 3-(L-phenylalanine)-8-L-arginine-', 'Vasopressin, 8-L-arginine- (7CI,8CI,9CI)', 'roxybenzyl-6,9,12,15,18-pentaoxo- (6CI)', 'Q183011', 'Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg-Gly-NH2[Disulfide Bridge: 1-6]', '(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide', '1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-10-propionamide, 19-amino-13-benzyl-7-(carbamoylmethyl)-4-[2-[[1-[(carbamoylmethyl)carbamoyl]-4-guanidinobutyl]carbamoyl]-1-pyrrolidinylcarbonyl]-16-p-hyd', 'Glycinamide, L-cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-arginyl-, cyclic (1>6)-disulfide', 'ARGIPRESSIN', 'Argipressin', '113-79-1']	1083.437855	-5.97633000000002	negative	mcedrug	pluskal_fda_drugs_5006_A15_id
UNFWWIHTNXNPBV-WXKVUWSESA-N	UNFWWIHTNXNPBV	CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	Spectinomycin	"['Spectinomycin', 'actinospectacin', '1695-77-8', 'Espectinomicina', 'Trobicin', 'Antibiotic 2233wp', 'Spectam', 'Togamycin', 'Spectinomycine', 'Spectinomycinum', 'Spectinomicina [Italian]', 'Actinospectacina [Italian]', 'Prospec', 'Adspec', 'Spectinomycin hydrochloride', 'Spectinomycine [INN-French]', 'Spectinomycinum [INN-Latin]', 'Espectinomicina [INN-Spanish]', 'M-141', 'Spectinomycin dihydrochloride', '93AKI1U6QF', 'CHEBI:9215', 'SCM', 'CHX-3101', 'Spectinomycin (INN)', 'Actinospectacina', 'SPECTINOMYCIN [INN]', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one', '4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-', '4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'M 141', 'U 18409', '22189-32-8', 'Spectinomycin [INN:BAN]', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one', '4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'U 18409 E', 'XK 43-1', 'U-18409E', 'EINECS 216-911-3', 'UNII-93AKI1U6QF', 'Spectinomycin HCl/ Sulphate', 'BRN 2171701', 'SR-05000001868', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-3,5a,6,7,8,9,9a,10a-octahydro-2H-benzo[[?]]pyrano[[?]][1,4]dioxin-4-one', 'Prospec (TN)', 'Adspec (TN)', 'SPCM', 'NSC132679', 'NSC248616', 'Spectrum_000954', 'Prestwick0_000804', 'Prestwick1_000804', 'Prestwick2_000804', 'Prestwick3_000804', 'Spectrum2_001315', 'Spectrum3_000898', 'Spectrum4_000993', 'Spectrum5_001407', 'SPECTINOMYCIN [MI]', 'SCHEMBL3533', 'CHEMBL1167', 'BSPBio_000667', 'KBioGR_001425', 'KBioSS_001434', 'SPECTINOMYCIN [VANDF]', 'DivK1c_000137', 'SPECTINOMYCIN [MART.]', 'SPBio_001409', 'SPBio_002588', 'SPECTINOMYCIN [WHO-DD]', 'BPBio1_000735', 'Actinospectacin; Antibiotic 2233wp; Espectinomicina;Togamycin; Trobicin', 'DTXSID9023592', 'GTPL11127', 'KBio1_000137', 'KBio2_001434', 'KBio2_004002', 'KBio2_006570', 'KBio3_001816', 'NINDS_000137', 'HMS2089C03', 'SPECTINOMYCIN [GREEN BOOK]', 'HY-B1828', 'AKOS015961272', 'CCG-208273', 'DB00919', 'IDI1_000137', 'SMP1_000276', 'NCGC00017354-02', 'NCGC00017354-03', 'NCGC00017354-04', 'NCGC00142531-01', 'NCGC00142531-02', 'AC-13570', 'NCI60_000023', 'SBI-0051514.P003', 'CS-0013897', 'C02078', 'D08526', 'U18409', 'AB00642548-10', 'AB00642548-11', 'AB00642548_12', 'AB00642548_13', 'A878657', 'Q416154', 'U-18409', 'ACTINOSPECTACIN; ESPECTINOMICINA; CHX-3101', 'SR-05000001868-4', 'ETHYL2-ANILINO-4-CHLORO-5-FORMYL-3-THIOPHENECARBOXYLATE', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one', '(2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)octahydro-2h-benzo[b]pyrano[2,3-e][1,4]dioxin-4(3h)-one', '(2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE', '21736-83-4', 'Spectinomycin HCl', 'Spectinomycin 2HCl', 'Spectinomycin (dihydrochloride)', 'Spectinomycin hydrochloride anhydrous', 'CHEBI:9216', 'DTXSID9045429', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-benzo[b]pyrano[2,3-e][1,4]dioxin-4-one dihydrochloride', 'DTXCID7025429', '296JEI210Z', 'NSC-248616', 'Spectinomycin (hydrochloride hydrate)', 'Spectinomycin diHCl', 'Prestwick_106', 'Spectinomycin (dihydrochloride pentahydrate)', '4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, DIHYDROCHLORIDE', '4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, HYDROCHLORIDE, (1:2), (2R,4AR,5AR,6S,7S,8R,9S,9AR,10AS)-', '4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,dihydrochloride, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-', 'NCGC00016754-01', 'CAS-21736-83-4', 'SCHEMBL184452', 'SPECTRUM1500538', 'CHEMBL3184600', '(+)-Spectinomycin Dihydrochloride', 'HMS1570B09', 'HMS1920P22', 'HY-B0438', 'Tox21_110592', 'CCG-39253', 's2510', 'AKOS016010051', 'Tox21_110592_1', 'NCGC00017354-07', 'AS-75254', 'SPECTINOMYCIN HYDROCHLORIDE [WHO-DD]', 'NS00093599', 'S0584', 'EN300-74585', 'D78306', 'A878943', 'SR-05000001868-3', 'SR-05000001868-5', 'W-107526', 'Q27108317', 'Spectinomycin hydrochloride, Antibiotic for Culture Media Use Only', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0(3),?]tetradecan-7-one dihydrochloride', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0,3,8]tetradecan-7-one dihydrochloride', '(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;dihydrochloride', '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride', ""(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium dichloride"", '(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4H-pyrano[2,3-b][1,4]benzodioxin-4-one Hydrochloride', '(2R-(2.ALPHA.,4A.BETA.,5A.BETA.,6.BETA.,7.BETA.,8.BETA.,9.ALPHA.,9A.ALPHA.,10A.BETA.))-DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE DIHYDROCHLORIDE', 'Spectinomycin', 'Spectinomycin (dihydrochloride pentahydrate)', '22189-32-8']"	332.158351	-2.925599999999996	positive	mcedrug	pluskal_fda_drugs_5006_A15_id
WUTYZMFRCNBCHQ-PSASIEDQSA-N	WUTYZMFRCNBCHQ	CC1OC2(CS1)CN1CCC2CC1	C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1	Cevimeline	"['Cevimeline', '107233-08-9', 'DTXSID2023777', 'Sni 2011', 'HSDB 7286', 'UNII-K9V0CDQ56E', 'cevimelina', 'cevimelinum', '1035535-90-0', '2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine', 'CHEBI:3568', ""Spiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)-oxathiolane), 2'-methyl-, cis-"", 'cevimeline trans-sulfoxide', 'BIDD:GT0265', 'SCHEMBL188381', 'DTXCID603777', ""(2R)-2'-methylspiro(4-azabicyclo(2.2.2)octane-2,5'-(1,3)oxathiolane)"", 'CHEMBL1201267', 'N07AX03', ""SPIRO(1-AZABICYCLO(2.2.2)OCTANE-3,5'-(1,3)OXATHIOLANE), 2'-METHYL-"", 'DTXSID401338115', 'AKOS025294043', 'CS-0397', 'AS-56166', 'HY-70020', 'NS00068154', 'D07667', 'EN300-814007', ""(2R)-2'-methylspiro(4-quinuclidine-2,5'-(1,3)oxathiolane)"", ""cis-2-Methyl-1'-azaspiro[[1,3]oxathiolane-5,3'-bicyclo[2.2.2]octane]"", ""(2'R,3R)-2'-Methylspiro[1-azabicyclo[2.2.2]octane-3,5'-[1,3]oxathiolane]"", ""(2R,5'R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]"", 'Cevimeline hydrochloride', 'Cevimeline (hydrochloride)', '107220-28-0', 'Evoxac', '124620-89-9', 'Cevimeline HCl', ""(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];hydrochloride"", 'DTXSID10891421', ""(2R,5'R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane] hydrochloride"", 'AF-102B hydrochloride', ""(+-)-cis-2-Methylspiro(1,3-oxathiolan-5,3')quinuclidine hydrochloride"", 'Cevimeline,hydrochloride salt', ""cis-(+-)-2'-Methylspiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)oxathiolane) hydrochloride"", ""Spiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)oxathiolane), 2'-methyl-, hydrochloride, cis-(+-)-"", 'SCHEMBL838481', 'HY-70020B', 'rac,cis-Cevimeline Hydrochloride Salt', 'AKOS025311302', 'AKOS030526237', 'CS-4000', 'MS-23364', 'G17774', 'EN300-1273269', 'EN300-6497318', ""(2R,3'R)-2-methyl-1'-azaspiro[[1,3]oxathiolane-5,3'-bicyclo[2.2.2]octane] hydrochloride"", '1428118-48-2', ""rel-(2R,3'R)-2-Methyl-1'-azaspiro[[1,3]oxathiolane-5,3'-bicyclo[2.2.2]octane] hydrochloride"", 'Cevimeline', 'Cevimeline (hydrochloride)', '107220-28-0']"	199.103085	1.5602	positive	mcedrug	pluskal_fda_drugs_5006_A15_id
XFYDIVBRZNQMJC-UHFFFAOYSA-N	XFYDIVBRZNQMJC	Clc1c(NC2=NCCN2)c2nsnc2cc1	Clc1c(NC2=NCCN2)c2nsnc2cc1	tizanidine	['tizanidine', '51322-75-9', 'Sirdalud', 'Ternelin', 'Zanaflex', 'Tizanidina', 'Tizanidinum', '5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine', 'Tizanidinum [INN-Latin]', 'Tizanidina [INN-Spanish]', '5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole', 'UNII-6AI06C00GW', 'Tizanidine (INN)', 'BRN 0618691', '6AI06C00GW', 'DTXSID9023679', 'CHEBI:63629', 'CHEMBL1079', '2,1,3-Benzothiadiazole-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-', 'DTXCID203679', '2,1,3-Benzothiadiazole, 5-chloro-4-(2-imidazolin-2-ylamino)-', 'NCGC00160529-01', 'TIZANIDINE [INN]', 'Tizanidinum (INN-Latin)', 'Tizanidina (INN-Spanish)', 'Tizanidine [INN:BAN]', '4-chloro-n-(4,5-dihydro-1h-imidazol-2-yl)-8-thia-7,9-diazabicyclo(4.3.0)nona-2,4,6,9-tetraen-5-amine', 'Sirdalud (TN)', 'CAS-51322-75-9', 'Tizanidin', 'SR-01000765392', '5-chloro-4-(2-imidazolin-2-yl-amino)-2,1,3-benzothiadiazole', '2,1,3-Benzothiadiazol-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-', 'TIZANIDINE [MI]', 'TIZANIDINE [VANDF]', 'TIZANIDINE [WHO-DD]', 'SCHEMBL60334', 'MLS006011763', 'BIDD:GT0580', 'GTPL7308', 'M03BX02', 'HMS2089B03', 'HMS3743M03', 'HMS3886K10', 'BCP12884', 'HY-B0194', 'Tox21_111876', 'BDBM50240671', 's5537', 'AKOS005530682', 'Tox21_111876_1', 'CCG-266992', 'DB00697', 'SDCCGSBI-0633792.P001', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-amine', 'NCGC00160529-02', 'NCGC00160529-03', 'NCGC00160529-04', 'NCGC00160529-05', 'NCGC00160529-06', 'NCGC00160529-14', 'SMR000857268', 'TS-09583', 'FT-0639985', 'NS00004621', 'C07452', 'D08611', 'F20799', 'AB00698468-04', 'AB00698468-06', 'AB00698468_07', 'A828535', 'EN300-27019999', 'L001084', 'Q423538', 'SR-01000765392-2', 'BRD-K06335600-003-16-5', '5-chloro-4-(2-imidazolin-4-on-2-ylamino)-2,1,3-benzothiadiazole', '(5-Chloro-benzo[1,2,5]thiadiazol-4-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-benzo[c][1,2,5]thiadiazol-4-amine', 'N-(5-Chloro-2,1,3-benzothiadiazol-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)amine #', 'Tizanidine hydrochloride', 'Tizanidine Hcl', '64461-82-1', 'Tizanidine (hydrochloride)', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine hydrochloride', 'DS 103-282', 'AN021', 'UNII-B53E3NMY5C', '5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-amine hydrochloride', 'B53E3NMY5C', 'Tizanidine (as hydrochloride)', '5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole hydrochloride', '5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole monohydrochloride', 'DS-103-282', 'DTXSID9046990', 'AN-021', 'MFCD00798231', '2,1,3-Benzothiadiazol-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-, monohydrochloride', '5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hydrochloride', 'Tizanidine hydrochloride [USAN:USP:JAN]', '64461-82-1 (HCl)', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazole-4-amine hydrochloride', '5-CHLORO-4-(2-IMIDAZOLIN-2-YLAMINO)-2,1,3-BENZOTHIADIAZOLE MONOHYDROCHLORIDE.', 'TIZANIDINE HYDROCHLORIDE (MART.)', 'TIZANIDINE HYDROCHLORIDE [MART.]', '74113-36-3', 'SMR000499584', 'Tizanidine hydrochloride (USAN:USP:JAN)', 'Tizanidinehydrochloride', 'TIZANIDINE HYDROCHLORIDE (EP MONOGRAPH)', 'TIZANIDINE HYDROCHLORIDE (USP IMPURITY)', 'TIZANIDINE HYDROCHLORIDE (USP MONOGRAPH)', 'TIZANIDINE HYDROCHLORIDE [EP MONOGRAPH]', 'TIZANIDINE HYDROCHLORIDE [USP IMPURITY]', 'TIZANIDINE HYDROCHLORIDE [USP MONOGRAPH]', 'Tizanidine * HCl', 'Zanaflex (TN)', 'TIZANDINE', 'Tizanidne Hydrochloride', 'SCHEMBL41199', 'MLS001076686', 'MLS001306412', 'MLS001333593', 'CHEBI:9609', 'Tizanidine hydrochloride- Bio-X', 'CHEMBL1200329', 'DTXCID7026990', 'DS-103282 ch', 'HY-B0194A', 'AN-021A', 'NVD-422', 'ZWUKMNZJRDGCTQ-UHFFFAOYSA-N', 'AMY18121', 'BCP28540', 'Tox21_501114', 's1437', 'TIZANIDINE HYDROCHLORIDE [MI]', 'Tizanidine hydrochloride (JP17/USP)', 'TIZANIDINE HYDROCHLORIDE [JAN]', 'AKOS005267234', 'BRN0618691', 'CCG-220602', 'CCG-222418', 'KS-1120', 'LP01114', 'NC00654', 'TIZANIDINE HYDROCHLORIDE [USAN]', 'TIZANIDINE HYDROCHLORIDE [VANDF]', 'NCGC00261799-01', 'TIZANIDINE HYDROCHLORIDE [WHO-DD]', 'AC-22546', 'BT164478', 'DS-103282', 'DS103-282', 'FT-0656022', 'NS00076464', 'SW199068-2', 'T2527', 'EN300-49853', 'TIZANIDINE HYDROCHLORIDE [ORANGE BOOK]', 'D00776', 'D70434', 'Tizanidine hydrochloride, >=98% (HPLC), powder', 'SR-01000765392-4', 'Q27274381', 'Tizanidine hydrochloride 100 microg/mL in Acetonitrile', 'Z594284192', '5-chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazolehydrochloride', 'Tizanidine hydrochloride, European Pharmacopoeia (EP) Reference Standard', '(5-chloro-2,1,3-benzothiadiazol-4-yl)-(4,5-dihydro-1H-imidazol-2-yl)azanium;chloride', '5-(Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine hydrochloride', '5-Chloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]-2,1,3-benzothiadiazole Hydrochloride', '5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine monohydrochloride', '5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-aminehydrochloride', 'Tizanidine hydrochloride, 500 mug/mL in methanol, certified reference material', 'Tizanidine hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'tizanidine', 'Tizanidine (hydrochloride)', '64461-82-1']	253.018894	0.90677	positive	mcedrug	pluskal_fda_drugs_5006_A15_id
ODHCTXKNWHHXJC-VKHMYHEASA-N	ODHCTXKNWHHXJC	O=C1CCC(C(=O)O)N1	O=C1CC[C@@H](C(=O)O)N1	L-Pyroglutamic acid	['L-Pyroglutamic acid', '98-79-3', 'Pidolic acid', 'Pyroglutamic acid', '5-OXOPROLINE', '5-oxo-L-proline', 'H-Pyr-OH', '(S)-5-Oxopyrrolidine-2-carboxylic Acid', '(2S)-5-oxopyrrolidine-2-carboxylic acid', 'Pyroglutamate', 'pyroglu', 'GLUTIMIC ACID', 'L-Proline, 5-oxo-', '(S)-(-)-2-Pyrrolidone-5-carboxylic acid', '5-L-Oxoproline', 'L-5-Oxoproline', 'Pyrrolidonecarboxylic acid', 'Pidolate', 'Pidolidone', 'Proline, 5-oxo-', '(-)-2-Pyrrolidone-5-carboxylic acid', 'AJIDEW A-100', '(S)-PYROGLUTAMIC ACID', '5-Carboxy-2-pyrrolidinone', 'L-Pyroglutamate', '2-Pyrrolidinone-5-carboxylic acid', 'L-5-Carboxy-2-pyrrolidinone', 'L-GLUTIMINIC ACID', 'L-5-Oxo-2-pyrrolidinecarboxylic acid', '(S)-5-Oxo-2-pyrrolidinecarboxylic acid', '5-Pyrrolidinone-2-carboxylic acid', 'Pyr-OH', '2-L-Pyrrolidone-5-carboxylic acid', 'Pyroglutamic acid, l-', '5-Pyrrolidone-2-carboxylic acid', 'L-2-PYRROLIDONE-5-CARBOXYLIC ACID', 'L-5-Pyrrolidone-2-carboxylic acid', 'L-pca', 'l-pyrrolidone carboxylic acid', 'OXOPROLINE', 'NSC 143034', '(5S)-2-Oxopyrrolidine-5-carboxylic acid', 'NSC-760414', 'SZB83O1W42', 'DTXSID6046260', 'CHEBI:18183', 'NSC9966', 'MFCD00005272', '(S)-2-Pyrrolidone-5-carboxylic acid', 'NSC-143034', '5-OXO-2-PYRROLIDINECARBOXYLIC ACID', 'NCGC00160613-01', 'DTXCID4026260', 'GLUTIMINIC ACID', 'Pidolic acid [INN]', 'L-GLUTIMIC ACID', 'Acide pidolique', 'oxo-proline', 'Acido pidolico', 'Acidum pidolicum', 'CAS-98-79-3', '2-Pyrrolidone-5-carboxylate', 'L-Glutamic acid gamma-lactam', 'pGlu-OH', 'SMR000857158', 'Acide pidolique [INN-French]', 'Acido pidolico [INN-Spanish]', 'Acidum pidolicum [INN-Latin]', 'PYRROLIDINONECARBOXYLIC ACID', 'L-PYRROLIDONECARBOXYLIC ACID', '2-Oxopyrrolidine-5-carboxylic acid', 'NSC 9966', 'EINECS 202-700-3', 'L-PYRROLIDINONECARBOXYLIC ACID', 'PYRROLIDONE-5-CARBOXYLIC ACID', 'Proline, 5-oxo-, L-', 'Pidolic acid [INN:BAN]', '2-Benzothiazolesulfenic acid morpholide', 'UNII-SZB83O1W42', 'Glutiminate', 'Glutimate', 'pidolic-acid', 'pGlu', 'L-Glutiminate', 'L-Glutimate', '(S)-Pyroglutamate', '(-)-Pyroglutamate', 'L-pyro-glutamic acid', 'Pyrrolidinonecarboxylate', '(L)-pyroglutamic acid', 'Ajidew A 100', 'L-Pyrrolidonecarboxylate', 'Oxopyrrolidinecarboxylate', '(-)-Pyroglutamic acid', 'L-Glutamic Acid Lactam', 'L-Pyrrolidinonecarboxylate', 'Pyrrolidone-5-carboxylate', 'L-Glutamic acid g-lactam', 'PCA [INCI]', 'Rec-PGA 273K', 'pyrrolidone car-boxylic acid', 'L-Pyroglutamic acid, 97%', 'Oxopyrrolidinecarboxylic acid', 'SCHEMBL15790', '(S)-(-)-pyroglutamic acid', 'L-Pyroglutamic acid, BioXtra', 'MLS001332421', 'MLS001332422', '2-Pyrrolidinone-5-carboxylate', '5-Pyrrolidinone-2-carboxylate', '2-L-Pyrrolidone-5-carboxylate', 'L-2-Pyrrolidone-5-carboxylate', 'PIDOLIC ACID [WHO-DD]', 'CHEMBL397976', 'L-Glutamic acid .gamma.-lactam', 'PYROGLUTAMIC ACID, (L)', 'L-PYROGLUTAMIC ACID [MI]', '(S)-2-Pyrrolidone-5-carboxylate', 'L-5-Oxo-2-pyrrolidinecarboxylate', '(-)-2-Pyrrolidone-5-carboxylate', 'HMS2231L11', 'HMS3264E20', 'Pharmakon1600-01506185', '2-Oxopyrrolidine-5(S)-carboxylate', 'PYROGLUTAMIC ACID [USP-RS]', 'CS-M0659', 'GLP', 'NSC-9966', 'NSC11742', 'STR02331', '(S)-5-Oxo-2-pyrrolidinecarboxylate', 'Tox21_111936', 'CCG-36432', 'GEO-04256', 'NSC-11742', 'NSC760414', 's5823', '(5S)-2-Oxopyrrolidine-5-carboxylate', 'AKOS015855330', 'Tox21_111936_1', '(2S)-5-pyrrolidone-2-carboxylic acid', '(S)-(-)-g-Butyrolactam-g-carboxylate', '(S)-5-oxopyrolidine-2-carboxylic acid', '2-Oxopyrrolidine-5(S)-carboxylic acid', 'AM83732', 'DB03088', '(S)-(-)-2-Pyrrolidone-5-carboxylate', 'L-Pyroglutamic acid, >=99.0% (T)', '(5S)-2-xopyrrolidine-5-carboxylic acid', 'NCGC00160613-02', '(S)-5-oxo-pyrrolidine-2-carboxylic acid', 'AC-15173', 'BP-12844', 'HY-76082', '(S)-(-)-g-Butyrolactam-g-carboxylic acid', '(s)-(-)-2-pyrrolidinone-5-carboxylic acid', 'NS00006581', 'P0573', '(S)-(-)-gamma-Butyrolactam-gamma-carboxylate', 'EN300-72896', 'C01879', 'M03204', 'P-8490', 'P17107', 'AB00514366_07', '(S)-(-)-gamma-Butyrolactam-gamma-carboxylic acid', 'A845910', 'Q60998677', 'F8889-8712', 'Z1154378309', 'Pidolic acid, European Pharmacopoeia (EP) Reference Standard', 'E478F48D-E369-43AE-8132-08D819242518', 'Pyroglutamic Acid, United States Pharmacopeia (USP) Reference Standard', 'Metadoxine', '74536-44-0', 'Metadoxil', 'Metasin', 'Metadoxin', 'EJQ7M98H5J', '(2S)-5-oxopyrrolidine-2-carboxylic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol', '(5-hydroxy-6-methylpyridine-3,4-diyl)dimethanol (S)-5-oxopyrrolidine-2-carboxylate', '4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid', 'EINECS 277-913-8', 'UNII-EJQ7M98H5J', 'Alcoliv', 'Metadoxil (TN)', 'METADOXINE [MART.]', '5-Oxo-L-proline, compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1)', 'METADOXINE [WHO-DD]', 'PYRIDOXINE PYROGLUTAMATE', 'pyridoxine-pyrrolidone carboxylat', 'DTXSID80996053', 'RYKKQQUKJJGFMN-HVDRVSQOSA-N', 'HY-B1898', 'MFCD08704232', 's5060', 'AKOS015913487', 'CCG-267444', 'KS-5225', '5-Oxo-L-proline compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1)', 'CS-0013958', 'NS00089676', 'NS00092457', 'D08186', 'D70320', 'EN300-7373245', 'Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat', 'L-Pyroglutamic acid', 'Metadoxine', '74536-44-0']	129.042593	-0.6504000000000001	both	mcedrug	pluskal_fda_drugs_5006_A15_id
GYDJEQRTZSCIOI-UHFFFAOYSA-N	GYDJEQRTZSCIOI	NCC1CCC(C(=O)O)CC1	NCC1CCC(C(=O)O)CC1	tranexamic acid	['tranexamic acid', '1197-18-8', 'trans-4-(Aminomethyl)cyclohexanecarboxylic acid', 'Cyklokapron', '4-(Aminomethyl)cyclohexanecarboxylic acid', '1197-17-7', '701-54-2', 'Trans AMCHA', 'Tranexamsaeure', 'Transamin', 'Tranhexamic acid', 'Cyclocapron', 'Amstat', 'trans-Amcha', 'Rikavarin', 'Tamcha', 'Amikapron', 'Anvitoff', 'Ugurol', 'AMCHA', 'Frenolyse', 'Trasamlon', 'Carxamin', 'Emorhalt', 'Tranexan', 'Mastop', 'AMCA', 'cis-4-(Aminomethyl)cyclohexanecarboxylic acid', 'Rikavarin-S', 'cis-Tranexamic Acid', 'Exacyl', 'tranexmic acid', 'Hexapromin', 'Transamlon', 'Hexatron', 'Spiramin', 'Tranex', 'cis-AMCHA', 'Cyclohexanecarboxylic acid, 4-(aminomethyl)-, trans-', 'trans-4-Aminomethylcyclohexane-1-carboxylic acid', '4-(aminomethyl)cyclohexane-1-carboxylic acid', 'trans-Tranexamic acid', 'Acidum tranexamicum', 'Lysteda', 'Acido tranexamico', 'Acide tranexamique', 'CL 65336', 'Femstrual', 'Cyclohexanecarboxylic acid, 4-(aminomethyl)-, cis-', 'BAY 3517', '4-(Aminomethyl)-Cyclohexanecarboxylic Acid', 'Cyclo-F', 'RP 18,429', 'Cyclohexanecarboxylic acid, 4-(aminomethyl)-', 'cis-4-Aminomethylcyclohexane-1-carboxylic acid', 'Cyclokapron', 'Espercil', 'Haematrix', '(1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylic acid', 'trans-p-(Aminomethyl)cyclohexanecarboxylic acid', 'CL-65336', 'DV 79', 'cis-4-(aminomethyl)cyclohexane-1-carboxylic acid', 'HAKU', 'DV79', 'trans-4-(Aminomethyl)-1-cyclohexanecarboxylic acid', 'trans-4-(Aminomethyl)cyclohexane-1-carboxylic acid', 'LB1148', 'MFCD00001466', 'NSC-291305', 'trans-1-(Aminomethyl)cyclohexane-4-carboxylic acid', 'Tranexamic acid (Transamin)', 'DTXSID3045350', 'Retavase', 'CHEBI:48669', '37YD696II6', '6T84R30KC1', 'MFCD19706018', 'NSC291305', 'trans-4-(Aminomethyl)cyclohexanecarboxylic acid ester', '4-aminomethylcyclohexanecarboxylic acid', 'NCGC00016569-01', 'RP-18429', 'CAS-1197-18-8', '4-(Aminomethyl)cyclohexanecarboxylic acid (trans-)', 'AMH', 'Tranexamic acid cis-form', 'Acide tranexamique [INN-French]', 'Acido tranexamico [INN-Spanish]', 'Acidum tranexamicum [INN-Latin]', 'DV-79', 'Cyklokapron (TN)', 'Rikavarin (TN)', 'Transamin (TN)', 'SR-05000001794', 'EINECS 214-818-2', 'trans-1-Aminomethylcyclohexane-4-carboxylic acid', 'NSC 291305', 'BRN 2207452', 'tranexamate', 'tranexamic-acid', 'UNII-37YD696II6', 'UNII-6T84R30KC1', '1ceb', 'Prestwick_476', 'Tranexamic Acid,(S)', 'Spectrum_001391', 'Tranexamic acid [USAN:USP:INN:BAN:JAN]', 'Prestwick0_000171', 'Prestwick1_000171', 'Prestwick2_000171', 'Prestwick3_000171', 'Spectrum2_000655', 'Spectrum3_001189', 'Spectrum4_000046', 'Spectrum5_001258', 'CHEMBL877', 'trans-4-(Aminomethyl)cyclohexane-carboxylic acid', 'Oprea1_786414', 'SCHEMBL16974', 'BSPBio_000061', 'BSPBio_002837', 'KBioGR_000511', 'KBioSS_001871', 'TRANEXAMIC ACID [MI]', '3-14-00-00868 (Beilstein Handbook Reference)', 'CIS-4-(AMINOMETHYL)CYCLOHEXANECARBOXYLICACID', 'DivK1c_000655', 'SCHEMBL186034', 'SCHEMBL349408', 'SPECTRUM1502026', 'TRANEXAMIC ACID [INN]', 'TRANEXAMIC ACID [JAN]', 'TRANEXAMIC ACID, CIS-', 'SPBio_000689', 'SPBio_001982', 'TRANEXAMIC ACID [INCI]', 'TRANEXAMIC ACID [USAN]', 'Tranexamic Acid EP Impurity B', 'BPBio1_000069', 'CHEMBL292500', 'GTPL6573', 'SCHEMBL6885575', 'SCHEMBL9885628', '701-54-2 (cis+trans)', 'TRANEXAMIC ACID [VANDF]', 'TRANEXAMIC ACID [MART.]', 'CHEBI:94518', 'HMS502A17', 'KBio1_000655', 'KBio2_001871', 'KBio2_004439', 'KBio2_007007', 'KBio3_002337', 'DTXSID50904827', 'TRANEXAMIC ACID [USP-RS]', 'TRANEXAMIC ACID [WHO-DD]', 'WLN: L6TJ AVQ D1Z -T', 'GYDJEQRTZSCIOI-KNVOCYPGSA-N', 'GYDJEQRTZSCIOI-UHFFFAOYSA-N', 'NINDS_000655', 'DTXCID401333941', 'HMS1568D03', 'HMS1921F08', 'HMS2092P03', 'HMS2095D03', 'HMS3712D03', 'HMS3744G07', 'Pharmakon1600-01502026', 'BCP13133', 'BCP18146', 'HY-B0149', 'Tranexamic acid (JP17/USP/INN)', 'Tox21_110500', 'BDBM50428067', 'CCG-39692', 'MFCD00064951', 'NSC758176', 's1875', 'TRANEXAMIC ACID [ORANGE BOOK]', 'Tranexamic Acid(Random Configuration)', 'AKOS005171632', 'AKOS015854573', 'AKOS024257901', 'TRANEXAMIC ACID [EP MONOGRAPH]', 'TRANEXAMIC ACID [USP IMPURITY]', 'TRANEXAMIC ACID CIS-FORM [MI]', 'AB86495', 'AC-4687', 'AM84352', 'BS-3867', 'CL65336', 'CS-1965', 'DB00302', 'LB-1148', 'NSC-758176', 'TRANEXAMIC ACID [USP MONOGRAPH]', '4-(Aminomethyl)cyclohexanecarboxylicacid', '4-Aminomethyl-cyclohexanecarboxylic acid', 'IDI1_000655', 'NCGC00016569-02', 'NCGC00016569-03', 'NCGC00016569-04', 'NCGC00016569-05', 'NCGC00016569-06', 'NCGC00016569-08', 'NCGC00016569-09', 'NCGC00094944-01', 'NCGC00094944-02', 'p-(Aminomethyl)cyclohexanecarboxylic acid', 'AS-80121', 'BP-12345', 'PD061983', 'SY011438', 'SY056656', 'TS-02090', '4-(Amin0methyl)-cyclohexanecarboxylic acid', 'SBI-0051705.P002', 'trans 4aminomethylcyclohexanecarboxylic acid', 'Trans-4-aminomethylcyclohexylcarboxylic acid', 'trans-p-Aminomethylcyclohexanecarboxylic acid', 'A0236', 'AB00052260', 'CS-0013687', 'CS-0055045', 'NS00006665', 'trans 4-aminomethylcyclohexanecarboxylic acid', 'trans-4-aminomethylcyclohexanecarboxylic acid', 'EN300-91506', 'trans-4(aminomethyl)cyclohexanecarboxylic acid', 'trans-4-(aminomethyl)cyclohexylcarboxylic acid', 'trans-4-aminomethyl cyclohexanecarboxylic acid', 'trans-4-aminomethyl-cyclohexanecarboxylic acid', 'trans-4-aminomethylcyclohexane carboxylic acid', 'D01136', 'EN300-121703', 'P15619', 'P20836', 'T71247', 'Trans-4-Aminomethyl cyclohexane carboxylic acid', 'trans4-aminomethylcyclohexane-1-carboxylic acid', 'AB00052260-04', 'AB00052260_05', 'AB00052260_06', 'TRANEXAMIC ACID IMPURITY B [EP IMPURITY]', 'trans-4 -(aminomethyl)cyclohexanecarboxylic acid', 'trans-4-(aminomethyl)-cyclohexanecarboxylic acid', 'trans-4-(Aminomethyl)cyclohexane carboxylic acid', 'trans-4-aminomethyl-1-cyclohexanecarboxylic acid', '(1r,4r)-4-(aminomethyl)cyclohexanecarboxylic acid', '(trans)-4-(aminomethyl)cyclohexanecarboxylic acid', '4-trans-(Aminomethyl)cyclohexanecarboxylic acid #', 'Q418666', 'trans-?4-?(Aminomethyl)?cyclohexanecarboxylic acid', 'trans-4- (aminomethyl) cyclohexanecarboxylic acid', 'trans-4-(aminomethyl)- cyclohexane carboxylic acid', 'Trans-4-(aminomethyl)-cyclohexane carboxylic acid', 'trans-4-aminomethyl-1-cyclohexane carboxylic acid', 'Q-201848', 'SR-05000001794-1', 'SR-05000001794-2', 'SR-05000001794-3', 'Tranexamic acid 100 microg/mL in Acetonitrile:Water', 'BRD-K15014948-001-01-2', 'Q27256710', 'trans-4-(Aminomethyl)cyclohexanecarboxylic acid, 97%', '4-(Aminomethyl)cyclohexanecarboxylic acid;Tranexamic acid', 'F8886-7867', 'Z1741970429', 'rel-(1R,4R)-4-(aminomethyl)cyclohexane-1-carboxylic acid', 'Tranexamic acid, European Pharmacopoeia (EP) Reference Standard', 'Tranexamic acid, United States Pharmacopeia (USP) Reference Standard', 'Tranexamic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'BB 0260034', 'FT-0654339', 'FT-0675360', 'FT-0700806', 'tranexamic acid', 'Tranexamic acid', '1197-18-8']	157.110279	0.8361000000000001	positive	mcedrug	pluskal_fda_drugs_5006_A15_id
MEFKEPWMEQBLKI-AIRLBKTGSA-O	MEFKEPWMEQBLKI	C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	S-adenosyl-L-methionine	"['S-adenosyl-L-methionine', 'S-adenosylmethionine', 'Ademetionine', '485-80-3', 'AdoMet', 'SAMe', 'Donamet', 'S-adenosyl methionine', 'adenosylmethionine', 'CHEBI:15414', 'CHEMBL224120', 'Methionine, S-adenosyl-', ""S-(5'-Adenosyl)-L-methionine"", '(R)-S-adenosyl-L-methionine', '(S)-S-adenosyl-L-methionine', ""S-(5'-deoxyadenosin-5'-yl)-L-methionine"", 'S-adenosyl-methionine', '(R,S)-AdoMet', '(S,S)-AdoMet', '[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium', '2-S-adenosyl-L-methionine', 'SAM', 'NCGC00167546-02', 'ademethionine', 'AdoMe', ""Adenosine, 5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-"", ""Adenosine, 5'-((L-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, hydroxide, inner salt"", 'bmse000059', 'SCHEMBL25177', 'SCHEMBL59293', '(+)-[6]-Gingerol; (S)-(+)-[6]Gingerol; (S)-[6]Gingerol', 'SCHEMBL599664', 'S-(5-Adenosyl)-L-methionine', 'GTPL4786', 'CHEBI:33440', 'CHEBI:33442', 'DTXSID20110014', 'MEFKEPWMEQBLKI-AIRLBKTGSA-O', 'BDBM50513996', 'AKOS025310126', 'AM84912', 'NCGC00167546-01', 'NS00069863', 'S-Adenosylmethionine (protonated carboxy group)', 'Q27115647', 'Q27115649', 'Q56071634', ""5'-Deoxyadenosine-5'-L-methionine disulfate ditosylate"", ""5'-Deoxyadenosine-5'-L-methionine disulphate ditosylate"", ""(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine"", ""[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", ""5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-adenosine"", ""(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt"", ""(R)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", ""(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium"", '[(3R)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium', '[(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium', '[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium', '5 inverted exclamation marka-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5 inverted exclamation marka-deoxyadenosine', '5invertedexclamationmarka-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5invertedexclamationmarka-deoxyadenosine', '52248-03-0', ""5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-Adenosine tosylate"", 'S-Adenosyl-L-methionine tosylate', ""S-(5'-Adenosyl)-L-methionine p-toluenesulfonate salt"", 'S-Adenosyl-L-methionine (tosylate)', '((S)-3-Amino-3-carboxypropyl)(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl)sulfonium 4-methylbenzenesulfonate', '[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;4-methylbenzenesulfonate', ""R,S-(5'-Adenosyl)-L-methionine p-toluenesulfonate salt"", 'SAM p-toluenesulfonate salt', ""S-(5'-Adenosyl)-L-methionine tosylate"", ""5'-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-Adenosinetosylate"", 'HY-B0617A', 'DTXSID40436187', 'MFCD00063498', 'AKOS015919772', 'AS-19152', 'CS-0094079', 'A871032', 'J-010755', ""S-(5'-Adenosyl)-L-methionine p-toluenesulfonate, >=85% (HPCE)"", 'S-Adenosyl methionine tosylate;Ademetionine tosylate;AdoMet tosylate', 'S-adenosyl-L-methionine', 'S-Adenosyl-L-methionine (tosylate)', '52248-03-0']"	399.144515	-2.731229999999996	positive	mcedrug	pluskal_fda_drugs_5006_A15_id
PTKSEFOSCHHMPD-UHFFFAOYSA-N	PTKSEFOSCHHMPD	COc1cc(C(O)CNC(=O)CN)c(OC)cc1	COc1cc(C(O)CNC(=O)CN)c(OC)cc1	midodrine	"['midodrine', 'Midodrin', '42794-76-3', 'Midodrinum', 'Midodrina', 'Midodrinum [INN-Latin]', 'Midodrina [INN-Spanish]', 'St 1085', '2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide', 'ProAmatine', ""1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol"", 'Midodrine free base', 'ST-1085', 'DL-N1-(beta-Hydroxy-2,5-dimethoxyphenethyl)glycinamid', 'UNII-6YE7PBM15H', 'Acetamide, 2-amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)-', 'EINECS 255-945-3', '6YE7PBM15H', 'Midodrine (INN)', 'CHEBI:6933', 'HSDB 7854', '2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamid', '2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethylacetamide', ""(RS)-N'-(beta-Hydroxy-2,5-dimethoxy-phenethyl)glycinamid"", '2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamide', 'DTXSID0023321', '42794-76-3 (free base)', 'MIDODRINE [INN]', '2-amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)acetamide', 'Midodrinum (INN-Latin)', '133163-28-7', 'Midodrina (INN-Spanish)', 'Midodrine [INN:BAN]', '(+-)-2-amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide', '(+/-)-2-amino-n-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide', 'ACETAMIDE, 2-AMINO-N-(2-(2,5-DIMETHOXYPHENYL)-2-HYDROXYETHYL)-, (+/-)-', 'rac-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)glycinamide', 'rac-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide', 'Spectrum_001641', 'MIDODRINE [MI]', 'MIDODRINE [HSDB]', 'Prestwick0_000191', 'Prestwick1_000191', 'Prestwick2_000191', 'Prestwick3_000191', 'Spectrum2_001545', 'Spectrum3_001585', 'Spectrum4_000192', 'Spectrum5_000962', 'MIDODRINE [VANDF]', 'MIDODRINE [WHO-DD]', 'BSPBio_000141', 'BSPBio_003150', 'KBioGR_000763', 'KBioSS_002121', 'DivK1c_000955', 'SCHEMBL131436', 'SPBio_001390', 'SPBio_002062', 'BPBio1_000157', 'DTXCID903321', 'GTPL7240', 'CHEMBL1201212', 'SCHEMBL20996761', 'KBio1_000955', 'KBio2_002121', 'KBio2_004689', 'KBio2_007257', 'KBio3_002650', 'C01CA17', 'NINDS_000955', 'PTKSEFOSCHHMPD-UHFFFAOYSA-N', 'HMS3886M20', 'N-{2-[2,5-bis(methyloxy)phenyl]-2-hydroxyethyl}glycinamide', 's5735', 'AKOS015967099', 'CS-4688', 'DB00211', 'EINECS (255-945-3)', 'IDI1_000955', 'NCGC00178238-01', 'NCGC00178238-02', 'HY-12749', 'TS-08253', 'SBI-0051934.P002', 'AB00053715', 'FT-0740719', 'NS00008914', 'C07890', 'D08220', 'AB00053715_08', 'A913477', 'EN300-25893675', 'Q415051', 'BRD-A79981887-003-05-7', 'BRD-A79981887-003-09-9', ""RS)-N'-(beta-Hydroxy-2,5-dimethoxy-phenethyl)glycinamid"", '2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]ethanimidic acid', '(+/-)-2-AMINO-N-(.BETA.-HYDROXY-2,5-DIMETHOXYPHENETHYL)ACETAMIDE', 'MIDODRINE HYDROCHLORIDE', '3092-17-9', '43218-56-0', 'Midodrine HCL', 'Pro-Amatine', 'Hipertan', 'Amatine', 'Orvaten', 'Metligene', 'Midamine', 'St. Peter 224', 'Gutron', 'Midodrine (hydrochloride)', '(+-)-Midodrine hydrochloride', 'Metligine', 'Midodrine Monohydrochloride', 'A 4020 Linz', 'UNII-59JV96YTXV', 'A-4020 Linz', 'EINECS 256-148-3', '59JV96YTXV', 'TS 701', 'ST-PETER-224', '(+-)-Midodrin hydrochloride', 'NSC-758429', 'ST1085 HYDROCHLORIDE', 'ST-1085 BASE', 'ST-1085 HYDROCHLORIDE', 'DTXSID1047493', 'CHEBI:31847', '2-Amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide monohydrochloride', ""(+-)-1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride"", 'St 1085 [as the base]', '(+-)-2-Amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide monohydrochloride', 'DTXCID9027493', ""1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride"", '2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;hydrochloride', '2-Amino-N-(2-(2,5-dimethoxyphenyl)-2-hyyroxyethyl)acetamide monohydrochloride', 'Acetamide, 2-amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)-, hydrochloride', 'Acetamide, 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-, hydrochloride (1:1)', 'NSC 758429', '(+/-)-Midodrin', 'Midodrine hydrochloride [USAN:USP:JAN]', '2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide hydrochloride', 'Acetamide, 2-amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)-, monohydrochloride', '(+/-)-Midodrine hydrochlorid', '2-Amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)acetamide monohydrochloride', 'rac-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide hydrochloride', 'MIDODRINE HYDROCHLORIDE (MART.)', 'MIDODRINE HYDROCHLORIDE [MART.]', 'Acetamide, 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-,monohydrochloride, (A+/-)-', 'MIDODRINE HYDROCHLORIDE (USP-RS)', 'MIDODRINE HYDROCHLORIDE [USP-RS]', 'Midodrine hydrochloride (USAN:USP:JAN)', 'ACETAMIDE, 2-AMINO-N-(2-(2,5-DIMETHOXYPHENYL)-2-HYDROXYETHYL)-, MONOHYDROCHLORIDE, (+/-)-', 'SMR000058833', 'Midodrine hydrochloride [USAN]', 'MIDODRINE HYDROCHLORIDE (USP MONOGRAPH)', 'MIDODRINE HYDROCHLORIDE [USP MONOGRAPH]', 'ProAmantine', '2-amino-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)acetamide hydrochloride', 'rac-N-(2-(2,5-dimethoxyphenyl)-2-hydroxyethyl)glycinamide hydrochloride', '()-Midodrin', 'Prestwick_625', 'Pro-Amatine (TN)', 'Midodrine, Hydrochloride', '()-Midodrine hydrochlorid', 'NCGC00016620-01', 'CAS-3092-17-9', 'Monohydrochloride, Midodrine', 'SCHEMBL41463', 'MLS001332567', 'MLS001332568', 'MLS002154233', 'SPECTRUM1503257', 'ST 1085 HYDROCHLORIDE', 'CHEMBL1200461', '2-(2-Chlorophenoxy)PropionicAcid', 'HMS1568H03', 'HMS1922O03', 'Pharmakon1600-01503257', 'Midodrine hydrochloride (JAN/USP)', 'MIDODRINE HYDROCHLORIDE [MI]', 'Tox21_110529', 'Tox21_302723', 'CCG-39323', 'HY-12749A', 'MFCD00079455', 'MIDODRINE HYDROCHLORIDE [JAN]', 'NSC758429', 's5734', 'AKOS015895724', 'Tox21_110529_1', 'CS-4689', 'HS-0099', 'MIDODRINE HYDROCHLORIDE [VANDF]', 'NC00573', 'MIDODRINE HYDROCHLORIDE [WHO-DD]', 'NCGC00095311-01', 'NCGC00178238-05', 'NCGC00256810-01', 'MIDODRINE HYDROCHLORIDE [ORANGE BOOK]', 'NS00076195', 'D01307', 'F85240', 'A820652', 'Q-201404', 'SR-05000001847-3', 'Q27114696', 'Midodrine hydrochloride, analytical standard, for drug analysis', 'Midodrine hydrochloride, United States Pharmacopeia (USP) Reference Standard', '(+/-)-2-AMINO-N-(.BETA.-HYDROXY-2,5-DIMETHOXYPHENETHYL)ACETAMIDE MONOHYDROCHLORIDE', '(+/-)-2-AMINO-N-(beta-HYDROXY-2,5-DIMETHOXYPHENETHYL)ACETAMIDE MONOHYDROCHLORIDE', '2-azanyl-N-[2-(2,5-dimethoxyphenyl)-2-oxidanyl-ethyl]ethanamide hydrochloride', 'midodrine', 'Midodrine (hydrochloride)', '43218-56-0']"	254.126657	-1.167429999999998	positive	mcedrug	pluskal_fda_drugs_5006_A16_id
PJDFLNIOAUIZSL-UHFFFAOYSA-N	PJDFLNIOAUIZSL	C=CC(N)CCC(=O)O	C=CC(N)CCC(=O)O	vigabatrin	['vigabatrin', '4-aminohex-5-enoic acid', '60643-86-9', 'Sabril', '68506-86-5', '4-Amino-5-hexenoic acid', 'gamma-Vinyl GABA', 'Vigabatrine', '5-Hexenoic acid, 4-amino-', 'gamma-Vinyl-GABA', 'gamma Vinyl GABA', 'Vigabatrinum', 'MDL-71754', '4-Aminohexenoic acid', 'gamma-Vinyl-gamma-Aminobutyric Acid', 'RMI-71754', 'C6H11NO2', 'CPP-109', 'GVG', 'MDL 71,754', 'CPP109', '(+/-)-Vigabatrin', 'VINYL GAMMA-AMINOBUTYRIC ACID', 'GR120KRT6K', '(+/-)-gamma-Vinyl GABA', '(+/-)-gamma-Vinyl-GABA', 'CHEMBL89598', 'DTXSID4041153', 'CHEBI:63638', 'Vigabatrine [French]', 'Vigabatrinum [Latin]', '(+/-)-4-aminohex-5-enoic acid', 'Vigabatrina [Spanish]', 'MFCD00274577', 'NCGC00016087-06', 'Vigabatrina', 'Sabrilex', 'Sabril (TN)', 'Vigabatrin [USAN:INN:BAN]', 'RMI-71890', 'MDL 71754', 'RMI 71754', '4-aminohex-5-enoic acid/S(+)-Gamma-VIGABATRIN', 'Hexenoic acid, 4-amino', 'SR-01000075653', 'UNII-GR120KRT6K', '(+-)-gamma-Vinyl GABA', '4-Amino-hex-5-enoic acid', 'Kigabeq', 'rac-Vigabatrin', 'MFCD00274076', '(1)-4-Aminohex-5-enoic acid', 'CPP 109', '(R,S)-4-Amino-5-hexenoic acid', 'Vigabatrin [INN]', 'Prestwick_837', '-Vinyl-GABA', 'EINECS 270-929-6', '.gamma.-vinyl GABA', '.gamma.-Vinyl-GABA', 'Spectrum_000368', '4-amino-5-hexenoicacid', 'SpecPlus_000664', 'VIGABATRIN [MI]', '(y)-gamma-Vinyl GABA', 'VIGABATRIN [JAN]', 'Prestwick0_000501', 'Prestwick1_000501', 'Prestwick2_000501', 'Prestwick3_000501', 'Spectrum3_001825', 'VIGABATRIN [USAN]', '(?)-gamma-Vinyl GABA', 'VIGABATRIN [VANDF]', 'Biomol-NT_000247', 'V 8261', 'VIGABATRIN [MART.]', 'VIGABATRIN [USP-RS]', 'VIGABATRIN [WHO-DD]', 'Lopac0_001277', 'M071754', 'SCHEMBL26714', 'BSPBio_000421', 'BSPBio_003469', 'KBioSS_000848', 'Vigabatrin (JAN/USP/INN)', '(A+/-)-gamma-Vinyl GABA', 'DivK1c_006760', 'SPECTRUM1502036', '(+/-)-?-Vinyl GABA', 'SPBio_002342', '(+/-)-4-Aminohexenoic acid', 'BPBio1_000465', 'BPBio1_000925', 'GTPL4821', 'DTXCID2021153', 'VIGABATRIN [ORANGE BOOK]', 'Vinyl .gamma.-aminobutyric Acid', 'HSDB 8395', 'KBio1_001704', 'KBio2_000848', 'KBio2_003416', 'KBio2_005984', 'KBio3_002973', 'VIGABATRIN, (+/-)-', 'AMY6474', 'VIGABATRIN [EP MONOGRAPH]', 'S(+)-4-AMINOHEXENOICACID', 'HMS1569F03', 'HMS2094M21', 'HMS2096F03', 'HMS3263P16', 'VIGABATRIN [USP MONOGRAPH]', 'BCP16220', 'Tox21_110301', 'Tox21_501277', 'BDBM50118886', 'HB0868', 'AKOS015854596', 'CCG-205350', 'CS-0791', 'DB01080', 'LP01277', 'SDCCGSBI-0051243.P004', '.gamma.-Vinyl-.gamma.-aminobutyric acid', 'NCGC00016087-03', 'NCGC00016087-04', 'NCGC00016087-05', 'NCGC00016087-07', 'NCGC00016087-08', 'NCGC00016087-09', 'NCGC00016087-11', 'NCGC00016087-22', 'NCGC00024802-02', 'NCGC00024802-03', 'NCGC00024802-04', 'NCGC00024802-05', 'NCGC00024802-06', 'NCGC00261962-01', 'AS-11778', 'HY-15399', 'SY263247', 'SBI-0051243.P003', '( inverted question mark)-gamma-Vinyl GABA', 'CAS-68506-86-5', 'AB00053309', 'EU-0101277', 'FT-0675811', 'FT-0675812', 'FT-0700968', 'gamma-Vinyl GABA; 4-Amino-5-hexenoic acid', 'NS00000678', 'C07500', 'D00535', 'EN300-245587', 'AB00053309_04', 'A853593', 'Q421663', 'Q-201924', 'SR-01000075653-1', 'SR-01000075653-4', 'SR-01000075653-6', 'BRD-A07893380-001-01-6', 'Z1255431434', 'Vigabatrin, European Pharmacopoeia (EP) Reference Standard', 'Vigabatrin, United States Pharmacopeia (USP) Reference Standard', 'vigabatrin', 'Vigabatrin', '68506-86-5']	129.078979	0.3645	positive	mcedrug	pluskal_fda_drugs_5006_A16_id
WUTYZMFRCNBCHQ-UHFFFAOYSA-N	WUTYZMFRCNBCHQ	CC1OC2(CS1)CN1CCC2CC1	CC1OC2(CS1)CN1CCC2CC1	Cevimeline	"['Cevimeline', '124620-88-8', ""2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]"", 'Evoxac', ""2'-Methyl-4-azaspiro[bicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane]"", '107233-08-9', 'CID 83898', ""2-methylspiro(1,3-oxathiolan-5,3')quinuclidine"", 'SCHEMBL299760', 'CHEMBL168815', 'GTPL9658', ""(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]"", 'DTXSID40274384', 'WUTYZMFRCNBCHQ-UHFFFAOYSA-N', 'BDBM50048353', 'LS-13854', 'CS-0001473', 'L001235', 'SR-01000944410', ""2-methylspiro(1,3-oxathiolane-5,3'-quinuclidine)"", 'Q3665683', 'SR-01000944410-1', ""5'-METHYL-4-AZASPIRO[BICYCLO[2.2.2]OCTANE-2,2'-[1,4]OXATHIOLANE]"", 'Cevimelinehydrochloride', '153504-70-2', '153504-69-9', 'Cevimeline hydrochloride hemihydrate', ""2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];hydrate;dihydrochloride"", 'Cevimeline (hydrochloride hemihydrate)', ""(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];hydrate;dihydrochloride"", 'DTXSID001338113', 'BCP12834', 'AS-82491', 'PD056037', ""2'-Methyl-4-azaspiro[bicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane] hydrochloride hemihydrate"", ""2'-Methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane] hydrochloride hydrate (2:2:1)"", 'Cevimeline', 'Cevimeline (hydrochloride hemihydrate)', '153504-70-2']"	199.103085	1.5602	positive	mcedrug	pluskal_fda_drugs_5006_A16_id
DGMKFQYCZXERLX-UHFFFAOYSA-N	DGMKFQYCZXERLX	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1	proglumide	"['proglumide', '6620-60-6', '4-benzamido-5-(dipropylamino)-5-oxopentanoic acid', 'Binoside', 'Xylamide', 'dl-proglumide', 'Nulsa', 'Gastrotopic', 'Midelid', 'Ulcutin', 'Milid', 'Xyde', 'Proglumidum', 'Proglumida', 'Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-', 'Promid', 'W-5219', '(+-)-4-Benzamido-N,N-dipropylglutaramic acid', 'CR-242', 'NSC-757841', 'Glutaramic acid, 4-benzamido-N,N-dipropyl-, DL-', 'Pentanoic acid, 4-(benzoylamino)-5-(dipropylamino)-5-oxo-, (+-)-', '4-(benzoylamino)-5-(dipropylamino)-5-oxopentanoic acid', 'CHEMBL316561', 'EPL8W5565D', 'DTXSID7023516', 'CHEBI:32058', 'Milide', 'DTXCID003516', 'Proglumidum [INN-Latin]', 'Proglumida [INN-Spanish]', 'Promide (parasympatholytic)', 'CR 242', 'Xylamide (gastroprotective agent)', 'SR-01000002970', 'EINECS 229-567-4', '242 DL', 'W 5219', 'BRN 4151696', 'UNII-EPL8W5565D', 'racemic proglumide', '(RS)-proglumide', 'Proglumide,(S)', 'Proglumide [USAN:INN:BAN:JAN]', 'NCGC00016676-01', '(+-)-proglumide', 'Prestwick_602', 'CAS-6620-60-6', 'Nulsa (TN)', 'Spectrum_001332', 'PROGLUMIDE [MI]', 'DL-4-benzamido-N,N-dipropylglutaramic acid', 'PROGLUMIDE [INN]', 'PROGLUMIDE [JAN]', 'Prestwick0_000240', 'Prestwick1_000240', 'Prestwick2_000240', 'Prestwick3_000240', 'Spectrum2_001406', 'Spectrum3_001444', 'Spectrum4_000425', 'Spectrum5_001591', 'PROGLUMIDE [USAN]', 'PROGLUMIDE [MART.]', '(+/-)-4-Benzamido-N,N-dipropylglutaramic acid', 'PROGLUMIDE [WHO-DD]', 'Lopac0_000832', 'SCHEMBL93339', 'BSPBio_000319', 'BSPBio_002907', 'GTPL893', 'KBioGR_000750', 'KBioSS_001812', 'MLS002154246', 'DivK1c_000684', 'SPECTRUM1501119', 'SPBio_001452', 'SPBio_002240', 'AMY374', 'BPBio1_000351', 'Proglumide (JP17/USAN/INN)', 'SCHEMBL19994752', 'CHEBI:76266', 'HMS502C06', 'KBio1_000684', 'KBio2_001812', 'KBio2_004380', 'KBio2_006948', 'KBio3_002407', 'NINDS_000684', 'HMS1568P21', 'HMS1921F19', 'HMS2092D13', 'HMS2095P21', 'HMS2235B24', 'HMS3262H05', 'HMS3369D14', 'HMS3712P21', 'Pharmakon1600-01501119', 'HY-B1330', 'Tox21_110557', 'Tox21_500832', 'BDBM50014888', 'CCG-39024', 'MFCD00055071', 'NSC757841', 'AKOS015895810', 'Tox21_110557_1', 'AC-1274', 'CS-8029', 'DB13431', 'KS-1212', 'LP00832', 'NSC 757841', 'SDCCGSBI-0050809.P004', '4-Benzamido-N,N-dipropylglutaramic acid', 'IDI1_000684', 'N2-Benzoyl-N,N-dipropyl-alpha-glutamine', 'NCGC00015623-03', 'NCGC00015623-04', 'NCGC00015623-05', 'NCGC00015623-06', 'NCGC00015623-07', 'NCGC00015623-10', 'NCGC00015623-14', 'NCGC00094163-01', 'NCGC00094163-02', 'NCGC00094163-03', 'NCGC00094163-04', 'NCGC00261517-01', '24485-90-3', 'BP166197', 'SMR001233513', 'SBI-0050809.P003', 'N(2)-benzoyl-N,N-dipropyl-alpha-glutamine', 'AB00052206', 'EU-0100832', 'M-001', 'NS00004778', 'N2-(phenylcarbonyl)-N,N-dipropyl-a-glutamine', '4-Benzoylamino-4-dipropylcarbamoyl-butyric acid', 'D01818', 'G12126', 'rac-N(2)-benzoyl-N,N-dipropyl-alpha-glutamine', 'AB00052206_08', '4-Benzoylamino-5-dipropylamino-5-oxopentanoic acid', 'N~2~-(phenylcarbonyl)-N,N-dipropyl-alpha-glutamine', 'Q7248362', 'SR-01000002970-2', 'SR-01000002970-4', 'SR-01000002970-7', 'W-104770', 'BRD-A44863528-001-05-8', 'BRD-A44863528-001-08-2', '4-(Benzoylamino)-5-(dipropylamino)-5-oxo-pentanoic Acid', 'PENTANOIC ACID, 4-(BENZOYLAMINO)-5-(DIPROPYLAMINO)-5-OXO-, (+/-)-', 'Proglumide sodium salt', '99247-33-3', 'Proglumide sodium', 'Proglumide (sodium)', 'MLS000069382', 'sodium 4-benzamido-5-(dipropylamino)-5-oxopentanoate', 'sodium;4-benzamido-5-(dipropylamino)-5-oxopentanoate', 'SMR000058765', '4-(Benzoylamino)-5-(dipropylamino)-5-oxopentanoicacidsodiumsalt', 'Proglumide,sodium salt', 'dl-4-Benzamido-N,N-dipropylglutaramic acid sodium salt', 'Glutaramic acid, 4-benzamido-N,N-dipropyl-, sodium salt, dl-', 'Opera_ID_1870', 'Pentanoic acid, 4-(Benzoylamino)-5-(dipropylamino)-5-oxo-, monosodium salt, (+-)-', 'CHEMBL1345380', 'DTXSID50912821', 'HMS2234D22', 'HMS3369I05', 'ZDA24733', '4-(Benzoylamino)-5-(dipropylamino)-5-oxopentanoic acid sodium salt', 'MFCD00069301', '4-Benzoylamino-5-dipropylamino-5-oxopentanoic acid Sodium-Potassium salt', 'AKOS024456624', 'HY-103354', 'CS-0027711', 'G12187', 'Q-201625', 'sodium4-benzamido-5-(dipropylamino)-5-oxopentanoate', ""N-Benzoyl-N',N'-dipropyl-DL-isoglutamine Sodium-Potassium salt"", '4-BENZOYLAMINO-5-DIPROPYLAMINO-5-OXOPENTANOIC ACID SODIUM SALT', 'proglumide', 'Proglumide (sodium)', '99247-33-3']"	334.189257	2.24369	both	mcedrug	pluskal_fda_drugs_5006_A16_id
RPTUSVTUFVMDQK-UHFFFAOYSA-N	RPTUSVTUFVMDQK	NNc1nncc2ccccc12	NNc1nncc2ccccc12	hydralazine	['hydralazine', '1-Hydrazinophthalazine', '86-54-4', '1-Hydrazinylphthalazine', 'Hypophthalin', 'Hydralazin', 'Hydrazinophthalazine', 'Idralazina', 'phthalazin-1-ylhydrazine', '6-Hydralazine', 'Hydrallazine', 'Apresolin', 'Apressin', 'Aprezolin', 'Hidralazin', 'Hidralazina', '1-Phthalazinylhydrazine', '59275-69-3', 'Hipoftalin', 'Hydralazinum', '1(2H)-Phthalazinone, hydrazone', '(E)-1-Hydrazono-1,2-dihydrophthalazine', 'Apressin (pharmaceutical)', 'Hydrazone 1(2H)-phthalazinone', 'Phthalazine, 1-hydrazino-', 'Ciba 5968', 'Hidral', 'BA 5968', 'Hydralazinum [INN-Latin]', 'C-5968', 'Hidralazina [INN-Spanish]', 'Praparat 5968', '(2H)-Phthalazinone hydrazone', 'CCRIS 5385', 'CHEBI:5775', 'NSC 126699', 'C 5968', 'EINECS 201-680-3', 'UNII-26NAK24LS8', '(1Z)-1(2H)-Phthalazinone hydrazone', 'Hydralazine (INN)', 'NSC-126699', 'BRN 0132615', '26NAK24LS8', 'Apresolin; Apresoline; Apressin', 'Hydrallazin', 'DTXSID4023129', 'C-5068', '5-25-17-00412 (Beilstein Handbook Reference)', 'NSC126699', 'Idralazina [DCIT]', 'Idralazina [Italian]', 'Hidralazina [Spanish]', 'HYDRALAZINE [INN]', 'HYDRALAZINE (IARC)', 'HYDRALAZINE [IARC]', 'Hydralazinum (INN-Latin)', 'Hidralazina (INN-Spanish)', 'Hydralazine [INN:BAN]', '1(2H)-Phthalazinone hydrazone', 'Hidral (TN)', 'NCGC00015501-02', 'CAS-304-20-1', 'phthalazone hydrazone', 'Hydralazine polistirex', '1-hydrazonophthalazine', 'Spectrum_000875', '(1E)-1-Hydrazono-1,2-dihydrophthalazine', 'HYDRALAZINE [MI]', 'Prestwick0_000169', 'Prestwick1_000169', 'Prestwick2_000169', 'Spectrum2_000969', 'Spectrum3_000455', 'Spectrum4_000005', 'Spectrum5_000822', 'Lopac-H-1753', 'Epitope ID:137349', 'HYDRALAZINE [VANDF]', 'SCHEMBL7810', 'NCIOpen2_001484', 'Lopac0_000593', 'Oprea1_207681', 'Oprea1_416878', 'BSPBio_002130', 'HYDRALAZINE [WHO-DD]', 'KBioGR_000349', 'KBioSS_001355', 'WLN: T66 CNNJ BMZ', 'DivK1c_000117', 'SPBio_000977', 'SPBio_001958', 'Discontinued See: H716531', 'CHEMBL276832', 'DTXCID703129', 'GTPL7326', 'BDBM81461', 'HY-B0464A', 'KBio1_000117', 'KBio2_001355', 'KBio2_003923', 'KBio2_006491', 'KBio3_001350', 'RPTUSVTUFVMDQK-UHFFFAOYSA-', 'C02DB02', '1(2H)-Phthalazinone hydrazone #', 'NINDS_000117', 'NSC_3637', 'Hydralazine; phthalazin-1-ylhydrazine', 'AKOS000122609', 'AKOS016843064', 'AKOS028109138', 'CCG-204682', 'DB01275', 'SDCCGSBI-0050575.P005', 'CAS_86-54-4', 'IDI1_000117', '1-hydrazinylidene-1,2-dihydrophthalazine', 'NCGC00015501-01', 'NCGC00015501-03', 'NCGC00015501-04', 'NCGC00015501-05', 'NCGC00015501-06', 'NCGC00015501-07', 'NCGC00015501-17', 'NCGC00162199-01', 'HLZ', 'LS-13412', 'SBI-0050575.P004', 'CS-0013620', 'FT-0669282', 'NS00007527', 'EN300-34025', 'C07040', 'D08044', 'AB00053483_03', 'AB01274815-01', 'AB01274815_02', 'A914301', 'A916276', 'Q419987', 'BRD-K82103381-003-03-7', 'DIHYDRALAZINE SULFATE, HYDRATED IMPURITY B [EP IMPURITY]', 'InChI=1/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)', 'HYDRALAZINE HYDROCHLORIDE', '304-20-1', 'HYDRALAZINE HCL', 'Apresoline', '1-Hydrazinophthalazine hydrochloride', '1-Hydrazinylphthalazine hydrochloride', 'Aiselazine', 'Dralzine', 'Hyperazin', 'Hyperex', 'Lopress', 'Hydralazine chloride', 'Slow-Apresolin', 'Apresine', 'Rolazine', 'Hydralazine monohydrochloride', 'Apresoline hydrochloride', 'Nor-press 25', '1-Hydrazinophthalazine monohydrochloride', '1(2H)-Phthalazinone, hydrazone, monohydrochloride', 'Hydralazine (hydrochloride)', 'CCRIS 334', 'phthalazin-1-ylhydrazine;hydrochloride', 'HSDB 434', '1(2H)-Phthalazinone, hydrazone, hydrochloride', 'Phthalazine, 1-hydrazino-, monohydrochloride', 'EINECS 206-151-0', 'NSC 89394', 'NSC-89394', 'UNII-FD171B778Y', 'DTXSID1044645', 'CHEBI:31672', 'Phthalazinone, hydrazone, monohydrochloride', 'FD171B778Y', '1044569-46-1', 'MC-1101', 'Hydralazine-15N4Hydrochloride', 'DTXCID9024645', 'NSC89394', 'Phthalazine, 1-hydrazinyl-, hydrochloride (1:1)', 'Hydralazine hydrochloride [USP:JAN]', '(Z)-1-Hydrazono-1,2-dihydrophthalazine hydrochloride', 'Phthalazinone hydrazone monohydrochloride', '1(2H)-Phthalazinone hydrazone hydrochloride', 'Apresoline-esidrix', 'BIDIL COMPONENT HYDRALAZINE HYDROCHLORIDE', 'UNIPRES COMPONENT HYDRALAZINE HYDROCHLORIDE', 'DRALSERP COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF BIDIL', 'APRESAZIDE COMPONENT HYDRALAZINE HYDROCHLORIDE', 'CAM-AP-ES COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRA-ZIDE COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF UNIPRES', 'HYDRAP-ES COMPONENT HYDRALAZINE HYDROCHLORIDE', 'SER-A-GEN COMPONENT HYDRALAZINE HYDROCHLORIDE', 'SER-AP-ES COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF DRALSERP', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF HYDRAP-ES', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF APRESAZIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF CAM-AP-ES', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF HYDRA-ZIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF SER-A-GEN', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF SER-AP-ES', 'APRESOLINE-ESIDRIX COMPONENT HYDRALAZINE HYDROCHLORIDE', 'SERPASIL-APRESOLINE COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF APRESOLINE-ESIDRIX', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF SERPASIL-APRESOLINE', 'Hydrallazine hydrochloride', 'Hydralazine hydrochloride (USP:JAN)', 'HYDROSERPINE PLUS (R-H-H) COMPONENT HYDRALAZINE HYDROCHLORIDE', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF HYDROSERPINE PLUS (R-H-H)', 'HYDRALAZINE HYDROCHLORIDE (MART.)', 'HYDRALAZINE HYDROCHLORIDE [MART.]', 'HYDRALAZINE HYDROCHLORIDE (USP-RS)', 'HYDRALAZINE HYDROCHLORIDE [USP-RS]', 'Hydralazine hydrochloride [JAN]', 'HYDRALAZINE HYDROCHLORIDE (USP IMPURITY)', 'HYDRALAZINE HYDROCHLORIDE [USP IMPURITY]', 'HYDRALAZINE HYDROCHLORIDE (USP MONOGRAPH)', 'HYDRALAZINE HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000075903', 'Apressinum', 'Apresoline (TN)', 'Prestwick_610', 'Hydralazinhydrochlorid', 'Hydralazinehydrochloride', 'Hydralazini hydrochloridum', 'Hydrochloride, Hydralazine', '1-hydrazinophthalazine HCL', 'APRESSINUM [WHO-IP]', 'SCHEMBL36271', 'Phthalazine, monohydrochloride', 'SPECTRUM1500334', 'CHEMBL542541', 'Phthalazinone, monohydrochloride', 'BPI-103', 'PRA 027', 'ZUXNZUWOTSUBMN-UHFFFAOYSA-N', 'HMS1568B19', 'HMS1920D17', 'Pharmakon1600-01500334', 'HY-B0464', 'WLN: T66 CNNJ BMZ & GH', '1(2H)-Phthalazinone, hydrochloride', 'Tox21_110163', 'Tox21_302496', 'Tox21_500593', 'CCG-40185', 'NSC757058', 's2562', '1-hydrazinophthalazinemonohydrochloride', 'HYDRALAZINE HYDROCHLORIDE [MI]', 'AKOS008968535', 'AKOS025116605', 'AKOS028109609', 'Hydralazine hydrochloride (JP17/USP)', 'Tox21_110163_1', '1(2H)-Phthalazinone, monohydrochloride', 'CCG-266561', 'LP00593', 'NSC-757058', 'HYDRALAZINE HYDROCHLORIDE [HSDB]', 'HYDRALAZINE HYDROCHLORIDE [VANDF]', 'NCGC00015501-09', 'NCGC00093972-01', 'NCGC00093972-02', 'NCGC00093972-03', 'NCGC00093972-04', 'NCGC00256719-01', 'NCGC00261278-01', 'AC-18050', 'HYDRALAZINE HYDROCHLORIDE [WHO-DD]', 'HYDRALAZINE HYDROCHLORIDE [WHO-IP]', 'Phthalazin-1-ylhydrazine  monohydrochloride', 'EU-0100593', 'FT-0669283', 'H0409', 'NS00079253', 'EN300-03637', 'D01302', 'H 1753', 'HYDRALAZINE HYDROCHLORIDE [ORANGE BOOK]', 'HYDRALAZINI HYDROCHLORIDUM [WHO-IP LATIN]', 'A820366', 'Q-201208', 'SR-01000075903-1', 'SR-01000075903-5', 'Q27114606', 'Z57980178', 'HYDRALAZINE HYDROCHLORIDE COMPONENT OF HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE', 'HYDRALAZINE HYDROCHLORIDE-HYDROCHLOROTHIAZIDE-RESERPINE COMPONENT HYDRALAZINE HYDROCHLORIDE', 'hydralazine', 'Hydralazine (hydrochloride)', '304-20-1']	160.074896	0.1063699999999996	positive	mcedrug	pluskal_fda_drugs_5006_A16_id
IQUHNCOJRJBMSU-UHFFFAOYSA-N	IQUHNCOJRJBMSU	CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1	CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1	calteridol	"['calteridol', '120041-08-9', 'Desgadolinium Gadoteridol', '2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid', 'HP-DO3A', 'H3HP-DO3A', 'B30KIN2I3Q', 'CHEBI:37387', '1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2-hydroxypropyl)-', '1,4,7-tris(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane', '10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid', ""2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid"", '132722-73-7', '2-(4,7-Bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl)acetic acid', ""2,2',2''-(10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid"", 'UNII-B30KIN2I3Q', 'SCHEMBL277275', 'CHEMBL1615776', 'DTXSID20275657', 'DTXSID80861257', 'IQUHNCOJRJBMSU-UHFFFAOYSA-N', 'NS00010352', 'A927963', 'Q27117131', '10-(2-hydroxypropyl)-1,4,7,10-teraazacyclododecane 1,4,7,-triacetic acid', '1,4,7-tris (carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane', '1-(2-Hydroxy-propyl)-1,4,7,10-tetraazacyclododecane-4,7,10-triacetic acid', '10-(2-hydroxy-propyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid', '10-(2-hydroxypropyl)-1,4,7,10- teraazacyclododecane 1,4,7,-triacetic acid', ""2,2',2''-(10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triaceticacid"", '[4,7-Bis-carboxymethyl-10-(2-hydroxy-1-methyl-ethyl)-1,4,7,10-tetraaza-cyclododec-1-yl]-acetic acid', 'GADOTERIDOL', '120066-54-8', 'ProHance', 'Gadolinium-HP-DO3A', 'Prohance Multipack', 'GD-HP-DO 3A', 'DTXSID2048662', 'Gd-HPDO3A', 'SQ-32692', 'Gd-HP-DO3A', 'DTXCID5028588', '0199MV609F', 'NSC-760055', 'HSDB 7549', 'GADOTERIDOL (MART.)', 'GADOTERIDOL [MART.]', 'GADOTERIDOL (USP-RS)', 'GADOTERIDOL [USP-RS]', 'GADOTERIDOL (USP IMPURITY)', 'GADOTERIDOL [USP IMPURITY]', 'GADOTERIDOL (USP MONOGRAPH)', 'GADOTERIDOL [USP MONOGRAPH]', 'CHEBI:31643', '(+/-)-(10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETATO(3-))GADOLINIUM.', 'GADOLINIUM, (10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETATO(3-)-N1,N4,N7,N10,O1,O4,O7,O10)-', 'CAS-120066-54-8', '(+-)-(10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-))gadolinium', 'NCGC00182068-02', 'NCGC00182068-03', 'SQ 32,692', 'Prohance (TN)', ""gadolinium 2,2',2''-(10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate"", ""gadolinium 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate"", 'gadolinium HP-DO3A', 'GdHPDO3A', 'Gadoteridolum (Latin)', 'Gd-hydroxypropyl-D03A', 'GADOTERIDOL [MI]', ""(2,2',2''-(10-(2-(hydroxy-kappaO)propyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa(4)N(1),N(4),N(7),N(10))triacetato-kappaO(3-))gadolinium"", 'GADOTERIDOL [INN]', 'GADOTERIDOL [JAN]', 'Gd(HP-DO3A)', 'GADOTERIDOL [HSDB]', 'GADOTERIDOL [USAN]', 'Gd-HP-D03A', 'GADOTERIDOL [VANDF]', 'GADOTERIDOL [WHO-DD]', 'Gadoteridol (JAN/USP/INN)', 'SCHEMBL1650466', 'GADOTERIDOL [ORANGE BOOK]', 'V08CA04', 'HMS3264D11', 'MOLI001032', 'BCP13402', 'Tox21_113025', 'Tox21_113128', 'Tox21_113025_1', 'CCG-213206', 'DB00597', 'NCGC00182068-04', '2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)', 'NS00078663', 'D01137', 'F85197', 'Q5516429', ""gadolinium 1,4,7-tris(carboxymethyl)-10-(2'-hydroxypropyl)-1,4,7,10-tetraazacyclododecane"", 'calteridol', 'Gadoteridol', '120066-54-8']"	404.227099	-2.157399999999993	missing	mcedrug	pluskal_fda_drugs_5006_A16_id
SWXOGPJRIDTIRL-DOUNNPEJSA-N	SWXOGPJRIDTIRL	CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)NC1=O	CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O	Vapreotide	['Vapreotide', '103222-11-3', '2PK59M9GFF', 'CHEMBL3349523', 'RC 160', 'RC-160', 'D-Phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-L-tryptophanamide cyclic (2->7)-disulfide', 'Vapreotida', 'Vapreotidum', 'BMY 41606', 'Sanvar IR', 'L-Tryptophanamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2->7)-disulfide', 'RC-160 (Vapreotide)', 'UNII-2PK59M9GFF', 'Vapreotide [USAN:INN:BAN]', 'VAPREOTIDE [MI]', 'VAPREOTIDE [INN]', 'VAPREOTIDE [USAN]', 'SCHEMBL4826', 'VAPREOTIDE [MART.]', 'VAPREOTIDE [WHO-DD]', 'DTXSID00883113', 'EX-A7487', 'BDBM50474224', 'MFCD30489723', 'AKOS024457453', 'DB04894', 'NCGC00167342-01', 'J-000907', 'D-phenylalanyl-cysteinyl-tyrosyl-D-tryptophyl-lysyl-valyl-cysteinyl-tryptophanamide', 'D-PHENYLALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-L-TRYPTOPHANAMIDE CYCLIC (2->7)-DISULPHIDE', 'D-Phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-L-tryptophanamide cyclic (2-7)-disulfide', 'L-TRYPTOPHANAMIDE, D-PHENYLALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-VALYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULPHIDE', 'L-Tryptophanamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2-7)-disulfide', 'Vapreotide', 'Vapreotide', '103222-11-3']	1130.483014	0.4735100000000091	negative	mcedrug	pluskal_fda_drugs_5006_A16_id
BHTRKEVKTKCXOH-LBSADWJPSA-N	BHTRKEVKTKCXOH	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Tauroursodeoxycholic acid	['Tauroursodeoxycholic acid', '14605-22-2', 'Tauroursodeoxycholate', 'TUDCA', 'Ursodeoxycholyltaurine', 'Taurursodiol', 'Taurolite', 'ursodoxicoltaurine', 'UR 906', 'Tauroursodesoxycholic acid', 'Ursodeoxy cholic acid', 'Taurursodiol [USAN]', '60EUX8MN5X', 'CHEMBL272427', 'CHEBI:80774', 'Ur-906', 'Taurursodiol (USAN)', 'ursodoxicoltaurine (INN)', 'URSODOXICOLTAURINE [INN]', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine', '3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid', '2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-Dihydroxy-24-Oxocholan-24-Yl]amino}ethanesulfonic Acid', 'TUDCA;UR 906;Taurolite', 'UNII-60EUX8MN5X', 'ST 24:1;O3;T', 'Ethanesulfonic acid,2-[[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine', 'TUDA', 'MFCD00065451', 'N-ursodeoxycholoyltaurine', 'Tauroursodeoxycholic Acid, Sodium Salt', 'SCHEMBL40764', 'GTPL4746', 'Tauroursodeoxycholic acid;TUDCA', 'DTXSID80932754', 'EX-A730', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid', 'HMS3885C19', 'URSODOXICOLTAURINE [WHO-DD]', 'Taurine, N-(3-alpha,7-beta-dihydroxy-5-beta-cholan-24-oyl)-,', 'BDBM50236230', 'LMST05040015', 's3654', 'Sodium tauroursodeoxycholate, >=95%', 'WHO 11388', 'AKOS040746761', 'CCG-269687', 'DB08834', '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid', '2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid', 'AC-34539', 'HY-19696', 'CS-0016289', 'NS00069560', 'T1567', '3alpha,7beta-dihydroxy-5beta-cholanoyltaurine', 'D11836', 'Relyvrio (sodium phenylbutyrate + taurursodiol)', 'A808445', 'Q7688907', 'Ursodeoxycholic acid-taurin/Tauroursodeoxycholic acid', '3,7-Dihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid', '3.ALPHA.,7.BETA.-DIHYDROXY-5.BETA.-CHOLANOYLTAURINE', '2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid', '2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid', '2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid', '2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid', 'Ethanesulfonic acid, 2-(((3-alpha,5-beta,7-beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-', 'Tauroursodeoxycholic acid', 'Tauroursodeoxycholate', '14605-22-2']	499.296759	3.3973000000000013	both	mcedrug	pluskal_fda_drugs_5006_A16_id
ZKHQWZAMYRWXGA-KQYNXXCUSA-N	ZKHQWZAMYRWXGA	Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	Adenosine triphosphate	"['Adenosine triphosphate', '56-65-5', ""Adenosine 5'-triphosphate"", 'ATP', 'Triphosphaden', ""adenosine-5'-triphosphate"", 'Myotriphos', 'Striadyne', 'Triadenyl', 'Atriphos', 'Atipi', 'Glucobasin', 'Adephos', 'Adetol', 'Adynol', ""Adenosine 5'-(tetrahydrogen triphosphate)"", ""5'-Atp"", 'Triphosaden', 'Adenylpyrophosphoric acid', 'Triphosphoric acid adenosine ester', ""Adenosine 5'-triphosphoric acid"", 'ATP (nucleotide)', 'Cardenosine', 'Fosfobion', 'Adenosintriphosphorsaeure', 'Ara-ATP', 'adenosine-triphosphate', ""Ado-5'-P-P-P"", 'H4atp', ""9-beta-D-Arabinofuranosyladenine 5'-triphosphate"", 'CHEBI:15422', 'adenylpyrophosphate', ""Adenosine, 5'-(tetrahydrogen triphosphate)"", ""adenosine 5' triphosphate"", '3-Methylbenzo[d]thiazol-3-iuM chloride', 'CHEMBL14249', '8L70Q75FXE', 'DTXSID6022559', '((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', '119439-06-4', 'NCGC00163309-01', '126827-79-0', '({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid', '126339-06-8', 'ATP disodium salt hydrate', 'Phosphobion', '51963-61-2', 'C10H16N5O13P3', '11016-17-4', 'EINECS 200-283-2', 'UNII-8L70Q75FXE', 'MFCD00065467', ""adenosine-5'-triphosphoric acid"", '1kxp', '1mau', '1maw', '1vjc', '1vjd', '1xsc', '1yid', '2cbz', '2fgh', 'Adenylpyrophosphorate', 'Triphosadenine (DCF)', '1gz3', '1gz4', '1r0x', '1y8p', 'BDBM2', '3h-adenosine triphosphate', '-beta-D-ribofuranosyl]-', 'Adenosine triphosphate/ATP', 'bmse000006', 'bmse000854', 'bmse000993', 'Epitope ID:135612', ""Adenosine 5'-triphosphorate"", 'SCHEMBL8979', 'DTXCID302559', 'GTPL1713', '1b38', '1b39', '1m83', '1r10', '1t44', 'Bio1_000406', 'Bio1_000895', 'Bio1_001384', 'ADENOSINE TRIPHOSPHATE [MI]', 'AMY22292', 'HY-B2176', 'Tox21_112044', 'ADENOSINE TRIPHOSPHATE [INCI]', 'BDBM50366480', 's5260', 'ADENOSINE TRIPHOSPHATE [VANDF]', 'ADENOSINE TRIPHOSPHATE [MART.]', 'AKOS022179934', 'ADENOSINE TRIPHOSPHATE [WHO-DD]', 'CS-7674', 'DB00171', 'CAS-56-65-5', ""Adenosine 5'-triphosphate; Triphosphaden"", '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate', ""5'-(tetrahydrogen triphosphate) Adenosine"", 'AC-32151', 'AS-19204', 'NS00074063', 'C00002', 'D08646', 'D70159', 'Q80863', 'EN300-1073142', 'A831137', 'W-105506', 'A9788C43-4BC5-46E2-8560-41C5FA7D3AA3', '9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate', '[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate;((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid', '9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-', '34369-07-8', 'ATP disodium salt', ""Adenosine 5'-triphosphate disodium salt hydrate"", 'MFCD00150755', ""Adenosine  5'-triphosphate disodium salt hydrate"", 'disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate', 'ATP (disodium salt hydrate)', ""adenosine-5'-triphosphate disodium salt hydrate"", '99%,for cell culture', ""Adenosine 5'-triphosphate (disodium salt hydrate)"", 'ATP disodium salt trihydrate', '56-65-5 (non-sodium)', '987-65-5 (anhydrous)', 'DTXSID501036108', 'Adenosine 5 inverted exclamation marka-triphosphate disodium salt hydrate', 'AKOS025311098', 'PD087313', 'EN300-114825', ""5'Adenosinetriphosphoric acid disodium salt hydrate"", ""ADENOSINE 5/'-TRIPHOSPHATE  DISODIUM SALT"", ""Adenosine 5'-triphosphate disodium salt hydrate, 99%"", '51963-61-2 (.3H2O)', ""Adenosine-5'-triphosphate disodium salt hydrate, ultrapure"", ""Adenosine 5'-triphosphate (ATP) disodium salt hydrate, vial of ~1 mg ATP"", ""Adenosine 5'-triphosphate (ATP) disodium salt hydrate, vial of 30 mg"", ""Adenosine 5'-triphosphate disodium salt hydrate, BioXtra, >=99% (HPLC), from microbial"", ""Adenosine 5'-triphosphate disodium salt hydrate, Grade I, >=99%, from microbial"", ""Adenosine 5'-triphosphate disodium salt hydrate, Grade II, >=98.5% (HPLC), crystalline, from microbial"", ""Adenosine 5'-triphosphate disodium salt hydrate, microbial, BioReagent, suitable for cell culture, >=99% (HPLC)"", 'disodium hydrate hydrogen [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]phosphonate', 'Adenosine triphosphate', 'ATP (disodium salt hydrate)', '34369-07-8']"	506.995745	-2.4380300000000013	missing	mcedrug	pluskal_fda_drugs_5006_A17_id
XXSMGPRMXLTPCZ-UHFFFAOYSA-N	XXSMGPRMXLTPCZ	CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	hydroxychloroquine	['hydroxychloroquine', '118-42-3', 'Plaquenil', 'Oxichloroquine', 'Oxychlorochin', 'Oxychloroquine', 'Oxichlorochinum', 'Polirreumin', 'Hidroxicloroquina', 'Hydroxychloroquinum', 'oxichlorochine', 'Idrossiclorochina', 'WIN 1258', '2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol', 'Hidroxicloroquina [INN-Spanish]', 'Hydroxychloroquinum [INN-Latin]', '2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol', 'CHEBI:5801', 'Dolquine', '7-Chloro-4-(4-(ethyl(2-hydroxyethyl)amino)-1-methylbutylamino)quinoline', 'UNII-4QWG6N8QKH', '4QWG6N8QKH', 'EINECS 204-249-8', '2-(N-(4-(7-Chlor-4-chinolylamino)-4-methylbutyl)ethylamino)ethanol', '7-Chloro-4-(4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino)quinoline', 'BRN 0253894', '2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol', '7-Chloro-4-(5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl)aminoquinoline', '(+-)-hydroxychloroquine', 'Hydroxychloroquine (INN)', 'HCQ', '2-[{4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino]ethanol', 'Ethanol, 2-((4-((7-chloro-4-quinolinyl)amino)pentyl)ethylamino)-', 'DTXSID8023135', 'Z0188', 'Hydroxychlorochin', '2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol', 'Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-', '5-22-10-00280 (Beilstein Handbook Reference)', 'MFCD00242707', 'Idrossiclorochina [DCIT]', 'NSC4375', 'Ethanol, 2-((4-((7-chloro-4-quinolyl)amino)pentyl)ethylamino)-', 'HYDROXYCHLOROQUINE [INN]', 'Hidroxicloroquina (INN-Spanish)', 'Hydroxychloroquinum (INN-Latin)', 'Hydroxychloroquine [INN:BAN]', '2-[[4-[(7-chloroquinolin-4-yl)amino]pentyl](ethyl)amino]ethanol', '2-{N-[4-(7-Chloro-4-quinolylamino)pentyl]-N-ethylamino}ethanol', '(+/-)-2-((4-((7-CHLORO-4-QUINOLYL)AMINO)PENTYL)ETHYLAMINO)ETHANOL', '7-chloro-4-[4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino]quinoline', '7-chloro-4-[5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline', 'ETHANOL, 2-((4-((7-CHLORO-4-QUINOLINYL)AMINO)PENTYL)ETHYL)AMINO-, (+/-)-', 'Polirreumin (TN)', 'NCGC00159483-02', 'idroxiclorochina', 'Ethanol, 2-[[4-[(7-chloro-4-quinolyl)amino]pentyl]ethylamino]-', '2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethan-1-ol', 'R-Hydroxychloroquine?', 'Ercoquin (Salt/Mix)', 'Spectrum2_001238', 'Spectrum5_001697', '(+/-)-hydroxychloroquine', 'SCHEMBL8170', 'CHEMBL1535', '(.+/-.)-Hydroxychloroquine', 'DivK1c_000942', 'SPBio_001116', 'HYDROXYCHLOROQUINE [MI]', 'DTXCID403135', 'GTPL7198', 'HMS502P04', 'KBio1_000942', 'HYDROXYCHLOROQUINE [VANDF]', 'P01BA02', 'Win 1258-2', 'HYDROXY CHLOROQUINE SULFATE', 'NINDS_000942', '2-[4-[(7-chloro-4-quinolyl)amino]pentyl-ethyl-amino]ethanol', 'HYDROXYCHLOROQUINE [WHO-DD]', '2-[[4-[(7-Chloro-4-quinolyl)amino]pentyl](ethyl)amino]ethanol', 'BCP30197', '2-({4-[(7-chloro(4-quinolyl))amino]pentyl}ethylamino)ethan-1-ol', 'BDBM50467780', 'AKOS015997886', 'AT13123', 'CCG-208059', 'DB01611', 'DT-0016', 'HY-W031727', 'SB73036', 'IDI1_000942', 'NCGC00159483-03', 'NCGC00159483-06', 'SY270913', 'SBI-0052759.P002', 'CS-0075751', 'FT-0627143', 'FT-0669455', 'FT-0669456', 'NS00001228', 'C07043', 'D08050', 'EN300-122642', 'AB00053257_02', 'Q421094', 'BRD-A99117172-065-01-6', 'BRD-A99117172-065-02-4', 'F2173-0553', '2-((4-(7-chloroquinolin-4-ylamino)pentyl)(ethyl)amino)ethanol', '2-[(4-[(7-Chloro-4-quinolinyl)amino]pentyl)(ethyl)amino]ethanol #', '7-chloro-4-[4-[ethyl(2-hydroxyethyl)amino]1-methylbutylamino]-quinoline', '7-chloro-4-[4-[ethyl(2-hydroxyethyl)amino]1-methylbutylamino]quinoline', '7-Chloro-4-(4-(N-ethyl-N-.beta.-hydroxyethylamino)-1-methylbutylamino)quinoline', 'Oxichloroquine;Oxychlorochin;2-[[4-[(7-Chloroquinolin-4-yl)amino]pentyl](ethyl)amino]ethanol', 'hydroxychloroquine', 'Hydroxychloroquine', '118-42-3']	335.17644	2.9739700000000004	both	mcedrug	pluskal_fda_drugs_5006_A17_id
CVSVTCORWBXHQV-UHFFFAOYSA-N	CVSVTCORWBXHQV	CN(CC(=O)O)C(=N)N	CN(CC(=O)O)C(=N)N	creatine	['creatine', '57-00-1', 'Creatin', 'Kreatin', 'N-amidinosarcosine', 'Krebiozon', 'N-methyl-N-guanylglycine', '2-(1-Methylguanidino)acetic acid', 'methylglycocyamine', 'Creatine, hydrate', 'Glycine, N-(aminoiminomethyl)-N-methyl-', 'Pyrolysate', '(alpha-Methylguanido)acetic acid', 'Cosmocair C 100', 'N-carbamimidoyl-N-methylglycine', 'Methylguanidoacetic acid', '2-(1-methylcarbamimidamido)acetic acid', 'Creatine, anhydrous', 'Kreatinum', 'Neotine', 'N-(aminoiminomethyl)-N-methylglycine', 'alpha-Methylguanidino acetic acid', 'NSC 8752', 'NSC-8752', 'UNII-MU72812GK0', 'A-MEethyl guanidine acetic acid', '2-[carbamimidoyl(methyl)amino]acetic acid', 'CHEBI:16919', 'AI3-15320', 'HSDB 7336', 'MU72812GK0', '(.alpha.-Methylguanido)acetic acid', '(N-methylcarbamimidamido)acetic acid', 'EINECS 200-306-6', '((amino(imino)methyl)(methyl)amino)acetic acid', 'N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE', 'DTXSID1040451', 'NSC8752', 'EC 200-306-6', 'MFCD00004282', '2-(N-methylcarbamimidamido)acetic acid', 'N-(Aminoiminomethyl)-N-methyl-glycine', 'CREATINE (II)', 'CREATINE [II]', 'CREATINE (USP-RS)', 'CREATINE [USP-RS]', '(N-(AMIDINO)-N-METHYLAMINO)ACETIC ACID', 'N-(amino(imino)methyl)-N-methylglycine', 'N-[amino(imino)methyl]-N-methylglycine', 'Creatine (8CI)', '((amino(imino)methyl)(methyl)amino)acetate', '[[Amino(imino)methyl](methyl)amino]acetate', '[[Amino(imino)methyl](methyl)amino]acetic acid', 'N-((E)-AMINO(IMINO)METHYL)-N-METHYLGLYCINE', 'Kre-Alkalyn', 'Methylguanidoacetate', 'IOM', 'anhydrous ,98%', 'CREATINE [HSDB]', 'CREATINE [INCI]', 'CREATINE [MI]', 'CREATINE [VANDF]', 'bmse000078', 'bmse000950', 'bmse000999', 'CREATINE [WHO-DD]', '(alpha-Methylguanido)acetate', '(a-Methylguanido)acetic acid', 'SCHEMBL21567', 'Creatine, hydrate (Salt/Mix)', 'CHEMBL283800', 'GTPL4496', 'DTXCID9020451', 'STR05570', 'BDBM50357229', 's5588', 'AKOS005717096', 'CCG-266112', 'CS-W011104', 'DB00148', 'HY-W010388', 'Creatine, anhydrous, >=99.0% (NT)', 'NCGC00371407-01', '2-(carbamimidoyl-methyl-amino)acetic acid', 'AC-34370', 'C3610', 'FT-0624083', 'NS00009931', 'C00300', 'D89574', 'EN300-1692957', '[[Amino(imino)methyl](methyl)amino]acetic acid #', 'Q223600', 'W-105270', 'F8880-7830', 'Z1203577925', '1093737-19-9', 'creatine', 'Creatine', '57-00-1']	131.069477	-1.1037299999999988	positive	mcedrug	pluskal_fda_drugs_5006_A17_id
KBEZZLAAKIIPFK-NJAFHUGGSA-N	KBEZZLAAKIIPFK	Cc1cc2c(cc1)CC1C3CCCCC23CCN1C	Cc1cc2c(cc1)C[C@H]1[C@H]3CCCC[C@@]23CCN1C	Dimemorfan	['Dimemorfan', 'Dimemorfan [INN]', '3,17-Dimethylmorphinan', '36309-01-0', '36304-82-2', '(+)-3,17-Dimethylmorphinan', '623OAC38YU', 'N,3-Dimethylmorphinan', 'Dimemorfane', 'Dimemorphan', '(1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene', 'Dimemorfano', 'Dimemorfanum', 'd-3-Methyl-N-methylmorphinan', '3,N-Dimethylmorphinan', 'AT 17', 'Dimemorfane [INN-French]', 'Dimemorfanum [INN-Latin]', 'Dimemorfano [INN-Spanish]', 'UNII-623OAC38YU', '3,N-Dimethylmorphinan [IUPAC]', 'EINECS 252-963-3', 'DIMEMORFAN [MI]', 'DIMEMORFAN [WHO-DD]', 'SCHEMBL499349', 'CHEMBL2106325', 'CHEBI:135048', 'BDBM587503', 'DTXSID301043335', 'DB13810', 'US11535596, Compound Dimemorfan (DIM)', 'NS00089284', 'Q5277240', 'Morphinan, 3,17-dimethyl-, (9alpha,13alpha,14alpha)-', 'dimemorfan phosphate', '36304-84-4', 'Astomin', 'Dimemorfan (phosphate)', 'Dimemorfan phosphate [JAN]', 'S203Y5Y1QP', 'DTXSID4048723', '(1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid', 'Gentus', 'AT-17 phosphate', 'UNII-S203Y5Y1QP', 'EINECS 252-958-6', 'd-3-Methyl-N-methylmorphinan phosphate', '(9-alpha,13-alpha,14-alpha)-3,17-Dimethylmorphinan phosphate', 'NCGC00182065-02', 'SCHEMBL355270', 'CHEMBL3188434', 'DTXCID7028649', 'DIMEMORFAN PHOSPHATE [MI]', '3,17-Dimethyl-9-alpha,13-alpha,14-alpha-morphinan phosphate', 'GLXC-26475', 'HY-B2215', 'Tox21_113138', '(9alpha,13alpha,14alpha)-3,17-Dimethylmorphinan dihydrogen phosphate', 'DIMEMORFAN PHOSPHATE [MART.]', 's5280', 'DIMEMORFAN PHOSPHATE [WHO-DD]', 'AKOS015994725', 'CCG-268065', 'CS-7664', 'KS-1259', '3,17-DIMETHYLMORPHINAN PHOSPHATE', 'CAS-36304-84-4', 'NS00058188', 'MORPHINAN, 3,17-DIMETHYL-, PHOSPHATE (1:1)', 'Q27288466', 'Morphinan, 3,17-dimethyl-, (9-alpha,13-alpha,14-alpha)-, phosphate (1:1)', 'Dimemorfan', 'Dimemorfan (phosphate)', '36304-84-4']	255.1987	3.519090000000002	positive	mcedrug	pluskal_fda_drugs_5006_A17_id
QDRCGSIKAHSALR-UHFFFAOYSA-N	QDRCGSIKAHSALR	COc1c(O)ccc(S(=O)(=O)O)c1	COc1c(O)ccc(S(=O)(=O)O)c1	4-hydroxy-3-methoxybenzenesulfonic acid	['4-hydroxy-3-methoxybenzenesulfonic acid', 'Sulfogaiacol', '7134-11-4', 'Guaiacolsulfonate', 'Guaiacolsulfonic acid', 'Sulfogaiacol [INN]', '4-guaiacolsulfonic acid', 'Benzenesulfonic acid, 4-hydroxy-3-methoxy-', '6L00O0WHZR', '4-Hydroxy-3-methoxybenzenesulphonic acid', 'CHEBI:85537', '4-hydroxy-3-methoxybenzene-1-sulfonic acid', 'Guajacol-5-sulfosaure', 'UNII-6L00O0WHZR', 'SULFOGAIACOL [WHO-DD]', 'SCHEMBL1802443', 'CHEMBL2110990', 'DTXSID80991669', 'EINECS 230-434-8', '4-hydroxy-3-methoxybenzenesulfonicacid', 'AKOS028108444', 'HY-23034', 'CS-0043379', 'NS00044222', 'A901249', 'Q5613302', 'Potassium guaiacolsulfonate (hemihydrate)', '78247-49-1', '4-hydroxy-3-methoxybenzenesulfonic acid', 'Potassium guaiacolsulfonate (hemihydrate)', '78247-49-1']	204.009244	-0.3853299999999999	negative	mcedrug	pluskal_fda_drugs_5006_A17_id
PHIQHXFUZVPYII-ZCFIWIBFSA-O	PHIQHXFUZVPYII	C[N+](C)(C)CC(O)CC(=O)O	C[N+](C)(C)C[C@H](O)CC(=O)O	(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM	['(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM', 'DEXTROCARNITINE', 'CHEBI:39547', '(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium', '(R)-carnitinium', '44984-08-9', '[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium', 'SCHEMBL1069009', 'CHEMBL1229656', 'DTXSID20274509', 'DB02648', 'SBI-0206849.P001', 'NS00069076', 'SR-05000002013', 'SR-01000765388-6', 'SR-05000002013-1', 'Q27093606', '6645-46-1', 'L-Carnitine hydrochloride', '(R)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride', 'L-Carnitine HCl', 'levocarnitine chloride', 'levocarnitine hydrochloride', 'J3Y5E6IKS3', '(R)-Carnitine hydrochloride', 'L-Carnitine (hydrochloride)', 'Oristar lch', 'Carnitine HCl', 'levocarnitine HCl', 'L-Carnitine chloride', 'Levocarnitine chloride (JAN)', '[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;chloride', 'LEVOCARNITINE CHLORIDE [JAN]', 'SMR000499574', 'SR-01000765388', 'UNII-J3Y5E6IKS3', 'Carnitinchlorid', 'Carnitine L-form hydrochloride', 'LC-80', 'EINECS 229-663-6', 'L-cartin (TN)', 'MFCD00066100', 'CARNITINE HCL [INCI]', 'MLS001076670', 'MLS001333628', 'CHEMBL1876404', 'l-(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride', '(-)-(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride', '(R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride', 'DTXSID701014449', 'HMS2233F11', 'Levocarnitine chloride [INN:JAN]', 'CARNITINE HYDROCHLORIDE, L-', '(R)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminiumchloride', 'HY-B2246', 'CARNITINE HYDROCHLORIDE [MI]', '(R)-3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium chloride', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (R)-', 'AKOS016843098', 'SELTZER CHEMICALS L-CARNITINE HCL', 'AS-13505', 'LEVOCARNITINE HYDROCHLORIDE [MART.]', 'LEVOCARNITINE HYDROCHLORIDE [WHO-DD]', 'C3058', 'CS-0022018', 'NS00082167', 'L-Carnitine hydrochloride, synthetic, >=98%', 'D02030', 'D70668', 'A835468', 'Q-201285', 'SR-01000765388-5', 'SR-01000765388-7', '(R)-Carnitine hydrochloride;Levocarnitine hydrochloride', 'L-Carnitine hydrochloride, >=97%, from equine muscle', 'Q27281172', '(R)-(3-Carboxy-2-hydroxypropyl)trimethylazanium chloride', '(R)-3-Hydroxy-4-(trimethylammonio)butyrate Hydrochloride', '(3R)-3-Hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride', '[(2R)-3-carboxy-2-hydroxypropyl]-trimethylammonium chloride', '[(2R)-2,4-bis(oxidanyl)-4-oxidanylidene-butyl]-trimethyl-azanium chloride', 'AMMONIUM, (3-CARBOXY-2-HYDROXYPROPYL)TRIMETHYL-, CHLORIDE, (-)-', '(2R)-3-CARBOXY-2-HYDROXY-N,N,N-TRIMETHYL-1-PROPANAMINIUM INNER SALT HYDROCHLORIDE', '(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM', 'L-Carnitine (hydrochloride)', '6645-46-1']	162.11247	-0.4718000000000007	positive	mcedrug	pluskal_fda_drugs_5006_A17_id
SWXOGPJRIDTIRL-UHFFFAOYSA-N	SWXOGPJRIDTIRL	CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)NC1=O	CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)NC1=O	Vapreotide	['Vapreotide', '103222-11-3', 'CCRIS 6495', 'RC 160', 'BMY 41606', 'Sanvar', 'RC-160 (Vapreotide)', 'RC-160', 'Vapreotide (USAN/INN)', 'GTPL2054', 'SCHEMBL6369050', 'BDBM82464', 'BCP21232', 'L-Tryptophanamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2?7)-disulfide, acetate (1:?);L-Tryptophanamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-cysteinyl-, cyclic (2?7)-disulfide, acetate (1:?)', 'CAS_71306', 'NSC_71306', 'RC160;BMY 41606', 'AKOS015896024', 'D06281', 'F85455', 'L001100', 'Sanvar IR; Vapreotidum; RC 160; RC-160; RC160', '(4R,7S,10S,13R,16S,19R)-13-((1H-Indol-3-yl)methyl)-N-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-19-((R)-2-amino-3-phenylpropanamido)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide', '(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'Vapreotide acetate', 'Vapreotide acetate [USAN]', 'Docrised', 'Octastatin', '849479-74-9', 'Vapreotide acetate (USAN)', 'acetic acid;10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[(2-amino-3-phenylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide', 'DP-05-094', 'BMY-41606', 'D09988', 'Vapreotide (acetate)', 'Vapreotide', 'Vapreotide (acetate)', '849479-74-9']	1130.483014	0.4735100000000091	negative	mcedrug	pluskal_fda_drugs_5006_A17_id
RLAWWYSOJDYHDC-BZSNNMDCSA-N	RLAWWYSOJDYHDC	NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	lisinopril	['lisinopril', 'Prinivil', '76547-98-3', 'Zestril', 'Linopril', 'Lysinopril', 'Tensopril', 'Lisipril', 'Lisinopril anhydrous', 'Acercomp', 'Inhibril', 'Noperten', 'Presiten', 'Sinopril', 'Acerbon', 'Carace', 'Vivatec', 'Coric', '83915-83-7', 'Sinopryl', 'Alapril', 'Cipral', 'Cipril', 'Inopril', 'Linvas', 'Lipril', 'Lisinal', 'Lisoril', 'Lispril', 'Prinil', 'Tensyn', 'Tersif', 'Loril', 'Lisinoprilum', 'Novatec', 'Longes', 'Nanopril', 'Hipril', 'Diroton', 'Lisitec', 'Lisopril', 'Listril', 'Lizinopril', 'Lizonoton', 'Optimon', 'Prinvil', 'Skopryl', 'Vitopril', 'Amicor', 'Irumed', 'Laaven', 'Lisinoprilum [Latin]', 'MK-521', 'MK 521', 'MK 522', 'CCRIS 3568', 'Qbrelis', 'UNII-7Q3P4BS2FD', 'EINECS 278-488-1', '7Q3P4BS2FD', 'Lisinopril (INN)', 'Lisinopril [INN]', 'BRN 4276619', '[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE', 'CHEBI:43755', 'HSDB 6852', 'N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline', 'Zestril (TN)', 'NSC-751176', 'NSC-758151', '(S)-1-((S)-6-Amino-2-(((S)-1-carboxy-3-phenylpropyl)amino)hexanoyl)pyrrolidine-2-carboxylic acid', 'L-Proline, N2-((1S)-1-carboxy-3-phenylpropyl)-L-lysyl-', 'DTXSID6040537', 'UNII-E7199S1YWR', 'Lisinoprilum (Latin)', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid', '77726-95-5', 'LPR', '(S)-1-(N2-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline', '(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline', 'CHEMBL1237', '(S)-Lisinopril Dihydrate', 'N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline', 'LISINOPRIL (MART.)', 'Doneka', 'LISINOPRIL (USP-RS)', 'MLS002154258', 'L-PROLINE, 1-(N(SUP 2)-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL)-', 'LISINOPRIL (USP IMPURITY)', 'SMR000544473', 'LISINOPRIL (USP MONOGRAPH)', 'PRINZIDE COMPONENT LISINOPRIL', 'MFCD01698825', 'ZESTORETIC COMPONENT LISINOPRIL', 'LISINOPRIL COMPONENT OF PRINZIDE', 'NSC 751176', 'NSC 758151', 'LISINOPRIL COMPONENT OF ZESTORETIC', 'SMR001233519', 'LISINOPRIL DIHYDRATE (EP MONOGRAPH)', 'N2-((1S)-1-carboxy-3-phenylpropyl)-L-lysyl-L-proline', 'lysinopryl', '(S)-1-[N2-(1-carboxy-3-phenylpropyl)-L-lysyl]-L-proline', 'L-Proline, N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-', 'N(2)-((1S)-1-carboxy-3-phenylpropyl)-L-lysyl-L-proline', 'N-(1(S)-Carboxy-3-phenylpropyl)-L-lysyl-L-proline', 'N2-((S)-1-Carboxy-3-phenylpropyl)-L-lysyl-L-proline', 'LisiprilPrinivil', '(S)-1-(N(sup 2)-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline', '(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid', '(S)-1-[N2-(1-carboxy-3-phenylpropyl)-L-lysyl]-L-proline dihydrate', 'Lisinopril (Zestril)', '1-(N2-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline', 'Spectrum_000497', 'LISINOPRIL [MI]', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrate', 'Prestwick0_000301', 'Prestwick1_000301', 'Prestwick2_000301', 'Prestwick3_000301', 'Spectrum2_001456', 'Spectrum3_000941', 'Spectrum4_001040', 'Spectrum5_000995', 'LISINOPRIL [WHO-DD]', 'SCHEMBL15680', 'BSPBio_000262', 'KBioGR_001599', 'KBioSS_000977', '(2S)-1-[(2S)-6-amino-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid', 'MLS001306436', 'MLS001306481', 'BIDD:GT0755', 'DivK1c_001037', 'SPECTRUM1501217', 'SPBio_001351', 'SPBio_002481', 'BPBio1_000290', 'GTPL6360', 'ICI-209K', 'DTXCID4020537', 'RTECS UA0658000', 'BDBM66979', 'HMS503O15', 'KBio1_001037', 'KBio2_000977', 'KBio2_003545', 'KBio2_006113', 'KBio3_002002', 'C09AA03', 'L-Proline, 1-(N2-(1-carboxy-3-phenylpropyl)-L-lysyl)-', 'cid_22887897', 'NINDS_001037', 'HMS1921B14', 'HMS2090O14', 'HMS2092L21', 'HMS2850N20', 'Pharmakon1600-01501217', '1-[Nalpha-[(S)-1-Carboxy-3-phenylpropyl]-L-lysyl]-L-proline', 'L-Proline, 1-(N2-(1-carboxy-3-phenylpropyl)-L-lysyl)-, (S)-', 'BDBM50367879', 'CCG-39190', 'DL-434', 'NSC751176', 'NSC758151', 's2076', 'AKOS015836369', 'AKOS015894970', 'L-Proline, 1-(N(sup 2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-, (S)-', 'BCP9000856', 'DB00722', 'IDI1_001037', 'NCGC00179623-01', 'NCGC00179623-07', 'HY-18206', 'SBI-0051692.P002', 'L0220', 'NS00009977', 'C76449', 'D08131', 'AB00052250-13', 'AB00052250_14', 'AB00052250_15', 'A838743', 'Q412208', 'SR-05000001786', 'SR-05000001786-1', 'BRD-K67966701-335-03-5', 'Z1515376765', 'N-[N2 (1(S)-carboxy-3-phenylpropyl)-L-lysyl]-L-proline', 'N-[N2 -(1(S)-carboxy-3-phenylpropyl)-L-lysyl]-L-proline', 'N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline', '(S)-1-[N2-(1-Carboxy-3-phenylpropyl)-lysyl-proline dihydrate', 'N2-((1S)-1-Carboxy-3-phenylpropyl)-L-lysyl-L-proline, Dihydrate', '1-(N(SUP 2)-((S)-1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL)-L-PROLINE', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]hexanoyl]proline;hydrate', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;Lisinopril', '(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-1-oxohexyl]-2-pyrrolidinecarboxylic acid;hydrate', '(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrate', '(S)-1-((S)-6-amino-2-((S)-1-carboxy-3-phenylpropylamino)hexanoyl)pyrrolidine-2-carboxylic acid', 'Lisinopril dihydrate', 'Renacor', 'Ranolip', 'Lisinopril hydrate', 'Lisinopril (dihydrate)', 'CHEBI:6503', 'E7199S1YWR', 'DTXSID2045600', '1-(N(sup 2)-((S)-1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate', 'NCGC00017141-01', 'CAS-83915-83-7', '(S)-Lisinopril', 'L-Proline, 1-(N(sup 2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-, dihydrate, (S)-', '(S)-1-((S)-6-Amino-2-(((S)-1-carboxy-3-phenylpropyl)amino)hexanoyl)pyrrolidine-2-carboxylic acid dihydrate', 'MK-521 (dihydrate)', 'DTXCID0025600', '(S)-1-(N2-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate', 'LISINOPRIL [MART.]', 'LISINOPRIL [USP-RS]', 'N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline dihydrate', '(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate', 'LISINOPRIL [USP IMPURITY]', 'LISINOPRIL [USP MONOGRAPH]', 'LISINOPRIL DIHYDRATE [EP MONOGRAPH]', 'lisinopril-dihydrat', 'Prinivil (TN)', 'Lisinopril (USP)', 'Lisinopril Dihydrate; N2-[(1S)-1-Carboxy-3-phenylpropyl]-L-lysyl-L-proline dihydrate; (S)-1-[N2-(1-Carboxy-3-phenylpropyl)-L-lysyl]-L-proline dihydrate', 'Prestwick_613', 'Lisinopril [USAN:USP:INN:BAN:JAN]', 'LISINOPRIL [HSDB]', 'LISINOPRIL [USAN]', 'L-Proline, N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-, dihydrate', '(S)-1-(N(sup 2)-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate', 'Lisinopril hydrate (JP17)', 'SCHEMBL542591', 'CHEMBL419213', 'LISINOPRIL [ORANGE BOOK]', 'LISINOPRIL HYDRATE [JAN]', 'Lisinopril, >=98% (HPLC)', 'LISINOPRIL DIHYDRATE [MI]', 'CZRQXSDBMCMPNJ-ZUIPZQNBSA-N', 'HMS1568N04', 'HMS2095N04', 'HMS3712N04', 'Tox21_110798', '1ST10889W', 'HY-18206A', 'LISINOPRIL DIHYDRATE [WHO-DD]', 'AKOS015950799', 'L-Proline, 1-(N2-(1-carboxy-3-phenylpropyl)-L-lysyl)-, dihydrate, (S)-', 'Tox21_110798_1', 'AC-6226', 'CCG-220301', 'KS-1078', 'NCGC00179623-04', 'BL164629', 'D00362', 'F20515', 'EN300-19652794', 'SR-01000801314', 'SR-01000801314-3', 'Q47495698', 'Lisinopril, United States Pharmacopeia (USP) Reference Standard', 'S)-1-[N2-(1-carboxy-3-phenylpropyl)-lysyl-proline dihydrate', 'Lisinopril dihydrate, British Pharmacopoeia (BP) Reference Standard', 'Lisinopril dihydrate, European Pharmacopoeia (EP) Reference Standard', 'L-Proline, N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-, hydrate (1:2)', 'Lisinopril, Pharmaceutical Secondary Standard; Certified Reference Material', 'Lisinopril for peak identification, European Pharmacopoeia (EP) Reference Standard', 'Lisinopril for system suitability A, European Pharmacopoeia (EP) Reference Standard', '(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid dihydrate', '(S)-1-((S)-6-Amino-2-(((S)-1-carboxy-3-phenylpropyl)amino)hexanoyl)pyrrolidine-2-carboxylicaciddihydrate', 'lisinopril', 'Lisinopril (dihydrate)', '83915-83-7']	405.226371	1.1804900000000007	both	mcedrug	pluskal_fda_drugs_5006_A17_id
INDBQLZJXZLFIT-UHFFFAOYSA-N	INDBQLZJXZLFIT	COc1cc(NC(C)CCCN)c2ncccc2c1	COc1cc(NC(C)CCCN)c2ncccc2c1	PRIMAQUINE	['PRIMAQUINE', '90-34-6', 'Primachin', 'Neo-Quipenyl', '8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline', 'Primaquin', 'Primachinum', 'Primaquinum', 'Primaquina', 'Kanaprim', 'Primachina', '(+/-)-Primaquine', '1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-', 'Maliride', 'SN 13,272', '6-Methoxy-8-(4-amino-1-methylbutylamino)quinoline', 'Primaquinum [INN-Latin]', 'Primaquina [INN-Spanish]', '4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine', 'N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine', 'NSC 27296', 'CCRIS 4109', 'CHEBI:8405', 'S. N. 13272', 'HSDB 6516', '8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline', 'EINECS 201-987-2', 'UNII-MVR3634GX1', 'NSC-27296', 'Primaquine (INN)', 'WR 2975', 'MVR3634GX1', 'N4-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine', 'Quinoline, 8-(4-amino-1-methylbutylamino)-6-methoxy', 'WR-2975', 'SN-13272', 'DTXSID8023509', 'N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine', '(+)-Primaquine', '(-)-Primaquine', 'NSC27296', 'N(4)-(6-methoxyquinolin-8-yl)pentane-1,4-diamine', '1,4-Pentanediamine, N(4)-(6-methoxy-8-quinolinyl)-', '8-[(4-Amino-1-methylbutyl)amino]-6-methoxyquinoline', 'Quinoline, 8-(4-amino-1-methylbutylamino)-6-methoxy-', 'N-[(S)-4-Amino-1-methylbutyl]-6-methoxy-8-quinolinamine', 'Quinoline, 8-((4-amino-1-methylbutyl)amino)-6-methoxy-', 'Primachina [DCIT]', 'dl-Primaquine', 'PRIMAQUINE [INN]', 'Primaquinum (INN-Latin)', 'Primaquina (INN-Spanish)', 'Primaquine [INN:BAN]', 'BRN 0019337', 'Maliride; NSC 27296; Neo-Quipenyl; Primachin', 'N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine', '6-Methoxy-8-[(4-amino-1-methylbutyl)amino]quinoline', 'N~4~-[6-(methyloxy)quinolin-8-yl]pentane-1,4-diamine', 'CHEMBL506', 'MLS001334045', 'Kanaprim (TN)', 'n4-[6-methoxy-8-quinolinyl]-1,4-pentanediamine', '4-22-00-05817 (Beilstein Handbook Reference)', 'NCGC00178754-06', 'SMR000875314', '6-Methoxy-8-((4-amino-1-methylbutyl)amino)quinoline', 'Quinoline, 8-[(4-amino-1-methylbutyl)amino]-6-methoxy-', '(RS)-primaquine', 'TG1-296', 'TG1-297', 'Spectrum_000830', 'PRIMAQUINE [MI]', 'Prestwick0_000476', 'Prestwick1_000476', 'Prestwick2_000476', 'Prestwick3_000476', 'Spectrum2_000887', 'Spectrum3_000552', 'Spectrum4_000484', 'Spectrum5_001363', 'PRIMAQUINE [VANDF]', 'Epitope ID:131792', 'PRIMAQUINE [WHO-DD]', 'Oprea1_546209', 'SCHEMBL22207', 'BSPBio_000612', 'BSPBio_002223', 'KBioGR_000967', 'KBioSS_001310', 'DivK1c_000806', 'SPBio_000674', 'SPBio_002551', '(+)-N4-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine', '(-)-N4-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine', 'BPBio1_000674', 'cid_359247', 'DTXCID903509', 'GTPL9952', 'BDBM71542', 'KBio1_000806', 'KBio2_001310', 'KBio2_003878', 'KBio2_006446', 'KBio3_001723', 'P01BA03', 'NINDS_000806', 'HMS2090J17', 'BCP29271', 'HY-12651A', 'MFCD00598906', '1, N4-(6-methoxy-8-quinolinyl)-', 'AKOS005721199', 'DB01087', 'WLN: T66 BNJ HO1 JMY1&3Z', 'IDI1_000806', 'SMP1_000263', 'NCGC00178754-01', 'NCGC00178754-02', 'NCGC00178754-03', 'AC-23007', 'AS-30679', 'NCI60_001035', 'NCI60_005887', 'SBI-0051491.P003', 'AB00053529', 'CS-0013754', 'FT-0687514', 'NS00000469', 'C07627', 'D08420', 'EN300-144245', 'AB00053529-11', 'AB00053529_12', 'AB00053529_14', 'N-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine', '4-amino-1-methylbutyl(6-methoxy-8-quinolyl)amine', 'A843518', 'N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine', 'Q419834', 'BRD-A55913614-316-06-2', 'SR-05000001864-11', 'N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine;Primaquine', 'N4-(6-Methoxyquinolin-8-yl)pentane-1,4-diamine (2 H3PO4)', 'N4-(6-methoxy-8-quinolinyl)pentane-1,4-diamine;phosphoric acid', 'N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;phosphoric acid', '(4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine;phosphoric acid', 'primaquine diphosphate', '63-45-6', 'PRIMAQUINE PHOSPHATE', 'Primaquine bisphosphate', 'Primaquine (Diphosphate)', 'Malquine', 'CCRIS 1946', '1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-, phosphate (1:2)', 'EINECS 200-560-8', 'NSC 149765', 'UNII-H0982HF78B', 'CAMDEN', 'DTXSID6045248', 'H0982HF78B', 'NSC-149765', 'Primaquine phosphate [USP]', 'Primaquine phosphate;Primaquine bisphosphate', 'DTXCID4025248', 'N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine bis(phosphate)', 'N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine; bis(phosphoric acid)', '8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline diphosphate', 'Primaquine phosphate (USP)', 'Primaquine bis(phosphate)', 'PRIMAQUINE PHOSPHATE (MART.)', 'PRIMAQUINE PHOSPHATE [MART.]', 'PRIMAQUINE PHOSPHATE (USP-RS)', 'PRIMAQUINE PHOSPHATE [USP-RS]', 'QUINOLINE, 8-((4-AMINO-1-METHYLBUTYL)AMINO)-6-METHOXY-, DIPHOSPHATE', 'PRIMAQUINE PHOSPHATE (USP MONOGRAPH)', 'PRIMAQUINE PHOSPHATE [USP MONOGRAPH]', 'PRIMAQUINE DIPHOSPHATE (EP MONOGRAPH)', 'PRIMAQUINE DIPHOSPHATE [EP MONOGRAPH]', 'SR-05000001864', 'Diphosphate, Primaquine', 'Primaquine (TN)', 'Prestwick_406', 'Primaquini diphosphas', 'Phosphate, Primaquine', 'SN13272 diphosphate', '8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline diphosphate', 'CAS-63-45-6', 'NCGC00016284-01', '8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline phosphate (1:2)', 'PRIMACHINE PHOSPHATE', 'SCHEMBL41096', 'CHEMBL43128', 'Primaquine bisphosphate, 98%', 'SPECTRUM1500500', 'Primaquine Diphosphate (>90%)', 'HMS502I08', 'Primaquine phosphate (JAN/USP)', '8-(4-Amino-1-methylbutylamino)-6-methoxyquinolinediphosphate', 'HMS1569O14', 'HMS1920J18', 'HMS2092A19', 'HMS2096O14', 'HMS3652B19', 'HMS3713O14', 'PRIMAQUINE PHOSPHATE [JAN]', 'PRIMAQUINE DIPHOSPHATE [MI]', 'IBSCREEN-BB BB_SC-03079', 'PRIMAQUINE PHOSPHATE [VANDF]', 'Tox21_110350', 'CCG-40283', 'MFCD00013166', 's4237', 'PRIMAQUINE PHOSPHATE [WHO-DD]', '(+-)-8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline phosphate (1:2)', '1,4-Pentanediamine, N(sup 4)-(6-methoxy-8-quinolinyl)-, phosphate (1:2)', 'AKOS026749962', 'Quinoline, 8-((4-amino-1-methylbutyl)amino)-6-methoxy-, phosphate (1:2)', 'Tox21_110350_1', 'CS-3875', 'PRIMAQUINE DIPHOSPHATE [WHO-IP]', '1,4-Pentanediamine, N(sup 4)-(6-methoxy-8-quinolinyl)-, (+-)-, phosphate (1:2)', 'NCGC00094767-01', 'NCGC00094767-02', 'AS-13148', 'HY-12651', 'PRIMAQUINE PHOSPHATE [ORANGE BOOK]', 'NS00078842', 'PRIMAQUINI DIPHOSPHAS [WHO-IP LATIN]', 'SW196647-3', 'D02126', 'E75742', 'EN300-119547', 'SR-05000001864-1', 'SR-05000001864-3', 'SR-05000001864-7', 'Q27279400', 'N4-(6-methoxyquinolin-8-yl)pentane-1,4-diaminebis(phosphate)', '(4RS)-N4-(6-Methoxyquinolin-8-yl)pentane-1,4-diamine diphosphate', '8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline diphosphate salt', '1,4-Pentanediamine, N^4-(6-methoxy-8-quinolinyl)-, phosphate (1:2)', '8-?(4-?Amino-?1-?methylbutylamino)?-?6-?methoxyquinoline diphosphate salt', 'Primaquine diphosphate, European Pharmacopoeia (EP) Reference Standard', 'Primaquine phosphate, United States Pharmacopeia (USP) Reference Standard', 'N4-(6-METHOXYQUINOLIN-8-YL)PENTANE-1,4-DIAMINE; BIS(PHOSPHORIC ACID)', 'PRIMAQUINE', 'Primaquine (diphosphate)', '63-45-6']	259.168462	1.5112599999999996	positive	mcedrug	pluskal_fda_drugs_5006_A18_id
MFFMDFFZMYYVKS-SECBINFHSA-N	MFFMDFFZMYYVKS	NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	Sitagliptin	['Sitagliptin', '486460-32-6', 'Xelevia', 'MK-0431', '(R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'LEZ763', 'Tesavel', 'sitagliptina', 'sitagliptine', 'sitagliptinum', 'Zituvio', 'UNII-QFP0P1DV7Z', 'QFP0P1DV7Z', '(3R)-3-AMINO-1-[3-(TRIFLUOROMETHYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE', 'CHEBI:40237', 'HSDB 7516', 'LEZ 763', 'LEZ-763', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'DTXSID70197572', 'EC 690-730-1', 'Sitagliptin (Metformin,MK-0431)', '7-((3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl)-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo(4,3-a)', '790712-60-6', '(2R)-4-OXO-4-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO(1,2,4)TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE', '(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', '1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydor-3-(trifluoromethyl)-', 'Sitagliptin [INN]', 'MK0431', 'Sitagliptin (Prop.INN)', 'SR-05000001748', 'C16H15F6N5O', '(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE', '(3R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin (13)', '(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one', 'Sitagliptin; MK0431', 'SITAGLIPTIN [MI]', 'SITAGLIPTIN [HSDB]', 'SITAGLIPTIN [USAN]', 'SITAGLIPTIN [VANDF]', 'CHEMBL1422', 'SCHEMBL17783', '(3R)-3-Amino-1-', 'BSPBio_002262', 'SITAGLIPTIN [WHO-DD]', 'MLS006011959', 'SITAGLIPTIN [EMA EPAR]', 'Sitagliptin [USAN:INN:BAN]', 'GTPL6286', '(2R)-4-oxo-4-', 'BDBM11162', 'AMY6930', 'DTXCID30120063', '1x70', 'HMS2093F20', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one', '4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine', 'EX-A2816', 'WHO 8692', 'MFCD09838015', 'NSC813215', 'ZITUVIMET COMPONENT SITAGLIPTIN', 'AKOS015888724', 'CCG-268731', 'DB01261', 'NSC-813215', 'NCGC00178734-03', 'NCGC00178734-06', 'NCGC00178734-13', '7-[(3r)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine', 'AS-19118', 'HY-13749', 'SMR002546724', 'SBI-0206871.P001', 'Sitagliptin 100 microg/mL in Acetonitrile', 'NS00000425', 'S5079', 'A25516', 'D08516', 'EN300-119510', 'AB01563393_01', 'AR-270/43507782', 'Q419832', 'Q-101366', 'Q-201711', 'SR-05000001748-1', 'BRD-K19416115-001-01-2', 'BRD-K19416115-001-03-8', 'Z1521553713', '(1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorobenzyl)propylamine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a] pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-a', '(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride', '(R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-.GAMMA.-OXO-3-(TRIFLUOROMETHYL)-.ALPHA.-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (.ALPHA.R)-', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-gamma-OXO-3-(TRIFLUOROMETHYL)-alpha-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (alphaR)-', '1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-', '3-oxo-1-(2,4,5-trifluorobenzyl)-3-(3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)propylamine', 'Sitagliptin phosphate monohydrate', '654671-77-9', 'Januvia', 'Sitagliptin phosphate hydrate', 'Glactiv', '(R)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate hydrate', 'Sitagliptin monohydrate', 'sitagliptin monophosphate monohydrate', 'Sitagliptin phosphate [USAN]', 'Sitagliptin (phosphate monohydrate)', 'ONO-5435', 'TS63EW8X6F', 'UNII-TS63EW8X6F', 'MFCD10001393', '654671-77-9 (Phosphate hydrate)', 'Sitagliptin phosphate (USAN)', '(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one Phosphate Monohydrate.', 'Sitagliptin monophosphate anhydrous', 'SITAGLIPTIN PHOSPHATE [MART.]', 'SITAGLIPTIN PHOSPHATE [USP-RS]', 'SITAGLIPTIN PHOSPHATE [USP MONOGRAPH]', 'JANUMET COMPONENT SITAGLIPTIN PHOSPHATE', 'STELUJAN COMPONENT SITAGLIPTIN PHOSPHATE', 'SITAGLIPTIN PHOSPHATE COMPONENT OF JANUMET', 'SITAGLIPTIN PHOSPHATE COMPONENT OF STELUJAN', 'SITAGLIPTIN PHOSPHATE MONOHYDRATE [EP MONOGRAPH]', 'Januvia (TN)', '1,2,4-TRIAZOLO(4,3-A)PYRAZINE, 7-((3R)-3-AMINO-1-OXO-4-(2,4,5-TRIFLUOROPHENYL)BUTYL)-5,6,7,8-TETRAHYDRO-3-(TRIFLUOROMETHYL), PHOSPHATE (1:1) MONOHYDRATE', '7-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine monophosphate monohydrate', 'SCHEMBL1039535', 'CHEMBL1201174', 'EX-A8379A', 'AMY1793', 'DTXSID50904746', 'SITAGLIPTIN PHOSPHATE [JAN]', 'HY-13749B', 'MK-431', 's4002', 'SITAGLIPTIN PHOSPHATE [VANDF]', 'Sitagliptin phosphate hydrate (JP17)', 'AKOS015895530', 'AC-1939', 'CCG-213562', 'CS-3683', 'SITAGPLIPTIN PHOSPHATE MONOHYDRATE', 'AS-18643', 'BS164409', 'SITAGLIPTIN PHOSPHATE [ORANGE BOOK]', 'SITAGLIPTIN PHOSPHATE HYDRATE [JAN]', 'D06645', 'STEGLUJAN COMPONENT SITAGLIPTIN PHOSPHATE', 'SITAGLIPTIN MONOPHOSPHATE MONOHYDRATE [MI]', 'SITAGLIPTIN PHOSPHATE COMPONENT OF STEGLUJAN', 'SITAGLIPTIN PHOSPHATE MONOHYDRATE [WHO-DD]', 'Q27290248', '(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine dihydrogenphosphate monohydrate', '(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine dihydrogenphosphate monohydrate', '(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid;hydrate', '(R)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate hydra', '1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8- tetrahydro-3-(trifluoromethyl)-, phosphate (1:1) monohydrate', '1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, phosphate (1:1), monohydrate', '7-((3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4- triazolo(4,3-a)pyrazine monophosphate monohydrate', '7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine phosphate (1:1) monohydrate', 'Sitagliptin', 'Sitagliptin (phosphate monohydrate)', '654671-77-9']	407.118079	1.85237	both	mcedrug	pluskal_fda_drugs_5006_A18_id
SLXKOJJOQWFEFD-UHFFFAOYSA-N	SLXKOJJOQWFEFD	NCCCCCC(=O)O	NCCCCCC(=O)O	6-aminohexanoic acid	"['6-aminohexanoic acid', '6-Aminocaproic acid', 'aminocaproic acid', '60-32-2', 'amicar', 'EACA', 'Hexanoic acid, 6-amino-', 'Epsikapron', 'Epsilcapramin', 'Capramol', 'Caprocid', 'Epsamon', 'Acepramin', 'Acepramine', 'Caprolisin', 'Epsicapron', 'Hemocaprol', 'Respramin', 'Amikar', 'EPSILON-AMINOCAPROIC ACID', 'Aminokapron', 'Caplamin', 'Capracid', 'Afibrin', 'Atsemin', 'Hemopar', 'Ipsilon', 'Hepin', 'Epsilon S', 'Aminocaproic', 'Capralense', 'EACS', 'epsilon-Leucine', '6-Amino-n-hexanoic acid', 'omega-Aminocaproic acid', 'epsilcapramine', 'epsilon-Norleucine', 'epsilon-Aminohexanoic acid', '6-amino-hexanoic acid', 'omega-Aminohexanoic acid', 'Capranol', 'Eaca kabi', 'Aminohexanoic acid', 'epsilon Aminocaproic Acid', 'epsilon-Amino-n-hexanoic acid', 'Epsilon-aminocapronzuur', 'Acido aminocaproico', 'Epsilon-Aminocapronsaeure', 'CL 10304', 'Acidum aminocaproicum', 'CY 116', 'CY-116', 'NSC-26154', '6-aminohexanoate', 'epsilon-Amino-n-caproic acid', '177 J.D.', 'Acide aminocaproique [French]', 'Acidum aminocaproicum [Latin]', '1319-82-0', 'epsilon-aminocaproate', '.epsilon.-Aminocaproic acid', 'Amicar (TN)', 'Acido aminocaproico [DCIT,Spanish]', 'MFCD00008238', 'Kyselina omega-aminokapronova [Czech]', 'ACS', 'NSC 26154', 'HEXANOIC ACID,6-AMINO', '6-amino-n-caproic acid', '.epsilon.-Norleucine', 'epsilon-Aminocaproic acid (JAN)', 'e-amino-n-caproic acid', 'CY116', '.omega.-Aminocaproic acid', '.omega.-Aminohexanoic acid', 'Aminocaproic acid (Amicar)', 'NSC-400230', '177 J.D', '.epsilon.-Aminohexanoic acid', 'CL-10304', 'DTXSID0020070', 'CHEBI:16586', '.epsilon. S', '.epsilon.-Leucine', 'NSC26154', '177 JD', '177-JD', 'NSC400230', 'CAS-60-32-2', 'NCGC00015092-02', 'Caproamin', 'U6F3787206', 'WLN: Z5VQ', 'DTXCID7070', 'Acide aminocaproique', 'e-Aminocaproic acid', 'Epsicaprom', 'epsilon-Ahx', 'EPSILON-AMINOCAPROIC ACID [JAN]', 'acide aminocaproque', 'Kyselina omega-aminokapronova', 'JD 177', 'SMR000059162', 'Aminocaproic Acid In Plastic Container', 'CCRIS 7706', '6-amino caproic acid', 'H-Acp-OH', '|A-Ahx', '|A-amino caproic acid', 'HSDB 3005', 'Acide aminocaproique [INN-French]', 'Acido aminocaproico [INN-Spanish]', 'Acidum aminocaproicum [INN-Latin]', 'SR-01000075688', 'Aminocaproic acid (USP)', 'Aminocaproic acid [USAN:BAN:INN]', 'EINECS 200-469-3', 'NSC 400230', 'BRN 0906872', 'Acikaprin', 'Epsilon', 'amino caproic', 'e-Aminocaproate', 'w-Aminocaproate', 'Aminocaproic acid (USP/INN)', 'z artifact', 'e-Norleucine', 'AI3-14512', 'e-Aminohexanoate', 'w-Aminohexanoate', '6-Aminocaproate', 'e-Leucine', 'epsilon-S', 'aminocaproic-acid', '1cea', '3kiv', '6-amino-Hexanoate', '6Aminocaproic acid', 'omega-Aminocaproate', 'UNII-U6F3787206', 'Amino Caproic Acid', 'trifluoroacctic acid', 'H-epsilon-Acp-OH', 'omega-Aminohexanoate', 'w-Aminocaproic acid', 'e-Amino-n-hexanoate', 'e-Aminohexanoic acid', 'w-Aminohexanoic acid', '6-Amino-n-hexanoate', 'epsilon-Aminohexanoate', 'Epsillon-Aminocaproate', 'H-EAhx-OH', '|A- Aminocaproic acid', 'Aminocaproic acid [USAN:USP:INN:BAN]', 'Spectrum_000038', 'e-Amino-n-hexanoic acid', 'e-Aminocaproic acid USP', 'epsilon-Amino-n-hexanoate', 'H-6-Ahx-OH', 'Prestwick0_000960', 'Prestwick1_000960', 'Prestwick2_000960', 'Prestwick3_000960', 'Spectrum2_000131', 'Spectrum4_000143', 'Spectrum5_000780', 'Lopac-A-7824', 'Epsillon-Aminocaproic acid', 'epsilon-amino caproic acid', 'bmse000394', 'H-Acp(6)-OH', 'A 7824', '6-Aminocaproic acid; EACA', '_6-__-_Aminocaproic acid', '6-ACA', 'CHEMBL1046', 'Lopac0_000082', 'SCHEMBL15293', 'BSPBio_000960', 'CBDivE_004370', 'KBioGR_000586', 'KBioSS_000398', 'epsilon-Aminocaproic acid USP', 'MLS001335991', 'MLS002695931', 'BIDD:GT0162', 'DivK1c_000551', 'NH2-(CH2)5-COOH', 'SPECTRUM1500114', 'SPBio_000202', 'SPBio_003109', 'BPBio1_001056', 'GTPL6574', '.epsilon.-Amino-n-caproic acid', 'AMINOCAPROIC ACID [INN]', 'AMINOCAPROIC ACID [HSDB]', 'AMINOCAPROIC ACID [USAN]', '.epsilon.-Amino-n-hexanoic acid', 'CHEBI:79212', 'HMS501L13', 'KBio1_000551', 'KBio2_000398', 'KBio2_002966', 'KBio2_005534', 'AMINOCAPROIC ACID [VANDF]', 'AMINOCAPROIC ACID [MART.]', 'NINDS_000551', 'HMS1570P22', 'HMS1920C07', 'HMS2091I07', 'HMS2097P22', 'HMS2231F21', 'HMS3260A06', 'HMS3373F09', 'HMS3655M17', 'HMS3714P22', 'Pharmakon1600-01500114', 'AMINOCAPROIC ACID [USP-RS]', 'AMINOCAPROIC ACID [WHO-DD]', '6-AMINOCAPROIC ACID [INCI]', 'BCP24729', 'BCP27495', 'HY-B0236', 'Tox21_110081', 'Tox21_500082', 'AC-035', 'BDBM50357211', 'CCG-38935', 'LMFA01100035', 'NSC212532', 'NSC755867', 's1671', 'AKOS000118734', 'Tox21_110081_1', 'AM82438', 'AMINOCAPROIC ACID [EP IMPURITY]', 'AMINOCAPROIC ACID [ORANGE BOOK]', 'DB00513', 'KS-5276', 'LP00082', 'NSC-212532', 'NSC-755867', 'PB43139', 'SDCCGSBI-0050070.P005', 'AMINOCAPROIC ACID [EP MONOGRAPH]', 'IDI1_000551', 'pound 6- pound(c)|A-Aminocaproic acid', '6-Aminocaproic acid, BioUltra, >=99%', 'AMINOCAPROIC ACID [USP MONOGRAPH]', ""Epsillon-Aminocaproic acid' Epsilcapramin"", 'NCGC00015092-01', 'NCGC00015092-03', 'NCGC00015092-04', 'NCGC00015092-05', 'NCGC00015092-06', 'NCGC00015092-07', 'NCGC00015092-09', 'NCGC00015092-10', 'NCGC00015092-17', 'NCGC00093587-01', 'NCGC00093587-02', 'NCGC00093587-03', 'NCGC00093587-04', 'NCGC00260767-01', 'pound 6- pound(c)|A-?Aminocaproic acid', '.EPSILON.-AMINOCAPROIC ACID [MI]', '6-Aminohexanoic acid, >=98.5% (NT)', 'AMINOCAPROIC ACID (aminocaproic acid).', 'BP-20395', 'SY003109', '.EPSILON.-AMINOCAPROIC ACID [JAN]', 'SBI-0050070.P004', 'A0312', 'AB00051911', 'EU-0100082', 'FT-0620933', 'NS00014764', 'SW197248-3', 'EN300-17983', ""3-Propyl-2'-(N-methyl-N-ethynylamino)pyridine"", 'A-5295', 'A15677', 'C02378', 'D00160', 'P19609', 'ZINC ACEXAMATE IMPURITY B [EP IMPURITY]', 'AB00051911-08', 'AB00051911_09', 'AB00051911_10', '6-Aminocaproic acid, >=99% (titration), powder', 'A929179', 'Q255968', '6-Aminocaproic acid, SAJ special grade, >=99.0%', 'SR-01000075688-1', 'SR-01000075688-3', 'SR-01000075688-6', 'EACA;Epsilon-Amino-n-caproic Acid;6-Aminohexanoic acid', 'F2191-0201', 'C3BDD377-8F43-4BEC-900A-D5850050BA82', 'Aminocaproic acid, European Pharmacopoeia (EP) Reference Standard', 'Aminocaproic acid, United States Pharmacopeia (USP) Reference Standard', 'InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9', 'Aminocaproic acid, Pharmaceutical Secondary Standard; Certified Reference Material', '6-aminohexanoic acid', '6-Aminocaproic acid', '60-32-2']"	131.094629	0.5901000000000001	positive	mcedrug	pluskal_fda_drugs_5006_A18_id
ZKHQWZAMYRWXGA-KQYNXXCUSA-N	ZKHQWZAMYRWXGA	Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2ncn1	Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1	Adenosine triphosphate	"['Adenosine triphosphate', '56-65-5', ""Adenosine 5'-triphosphate"", 'ATP', 'Triphosphaden', ""adenosine-5'-triphosphate"", 'Myotriphos', 'Striadyne', 'Triadenyl', 'Atriphos', 'Atipi', 'Glucobasin', 'Adephos', 'Adetol', 'Adynol', ""Adenosine 5'-(tetrahydrogen triphosphate)"", ""5'-Atp"", 'Triphosaden', 'Adenylpyrophosphoric acid', 'Triphosphoric acid adenosine ester', ""Adenosine 5'-triphosphoric acid"", 'ATP (nucleotide)', 'Cardenosine', 'Fosfobion', 'Adenosintriphosphorsaeure', 'Ara-ATP', 'adenosine-triphosphate', ""Ado-5'-P-P-P"", 'H4atp', ""9-beta-D-Arabinofuranosyladenine 5'-triphosphate"", 'CHEBI:15422', 'adenylpyrophosphate', ""Adenosine, 5'-(tetrahydrogen triphosphate)"", ""adenosine 5' triphosphate"", '3-Methylbenzo[d]thiazol-3-iuM chloride', 'CHEMBL14249', '8L70Q75FXE', 'DTXSID6022559', '((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate', '119439-06-4', 'NCGC00163309-01', '126827-79-0', '({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid', '126339-06-8', 'ATP disodium salt hydrate', 'Phosphobion', '51963-61-2', 'C10H16N5O13P3', '11016-17-4', 'EINECS 200-283-2', 'UNII-8L70Q75FXE', 'MFCD00065467', ""adenosine-5'-triphosphoric acid"", '1kxp', '1mau', '1maw', '1vjc', '1vjd', '1xsc', '1yid', '2cbz', '2fgh', 'Adenylpyrophosphorate', 'Triphosadenine (DCF)', '1gz3', '1gz4', '1r0x', '1y8p', 'BDBM2', '3h-adenosine triphosphate', '-beta-D-ribofuranosyl]-', 'Adenosine triphosphate/ATP', 'bmse000006', 'bmse000854', 'bmse000993', 'Epitope ID:135612', ""Adenosine 5'-triphosphorate"", 'SCHEMBL8979', 'DTXCID302559', 'GTPL1713', '1b38', '1b39', '1m83', '1r10', '1t44', 'Bio1_000406', 'Bio1_000895', 'Bio1_001384', 'ADENOSINE TRIPHOSPHATE [MI]', 'AMY22292', 'HY-B2176', 'Tox21_112044', 'ADENOSINE TRIPHOSPHATE [INCI]', 'BDBM50366480', 's5260', 'ADENOSINE TRIPHOSPHATE [VANDF]', 'ADENOSINE TRIPHOSPHATE [MART.]', 'AKOS022179934', 'ADENOSINE TRIPHOSPHATE [WHO-DD]', 'CS-7674', 'DB00171', 'CAS-56-65-5', ""Adenosine 5'-triphosphate; Triphosphaden"", '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate', ""5'-(tetrahydrogen triphosphate) Adenosine"", 'AC-32151', 'AS-19204', 'NS00074063', 'C00002', 'D08646', 'D70159', 'Q80863', 'EN300-1073142', 'A831137', 'W-105506', 'A9788C43-4BC5-46E2-8560-41C5FA7D3AA3', '9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]', '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate', '[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate;((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', '[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid', '9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-', 'ATP disodium hydrate', 'Adenosine triphosphate disodium trihydrate', 'UNII-7ZRM409FOZ', '7ZRM409FOZ', 'ATP (disodium trihydrate)', 'ATP disodium trihydrate', '(((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)triphosphoric acid, disodium salt trihydrate', 'Adenosine triphosphate disodium hydrate', 'ADENOSINE TRIPHOSPHATE DISODIUM HYDRATE [JAN]', 'HY-B2176A', 'PD158018', 'CS-0021560', ""DISODIUM ADENOSINE 5'-TRIPHOSPHATE TRIHYDRATE"", 'Q27269087', 'ADENOSINE TRIPHOSPHATE DISODIUM TRIHYDRATE [WHO-DD]', 'Adenosine triphosphate', 'ATP (disodium trihydrate)', '51963-61-2']"	506.995745	-2.4380300000000013	missing	mcedrug	pluskal_fda_drugs_5006_A18_id
YKQOSKADJPQZHB-QNPLFGSASA-N	YKQOSKADJPQZHB	CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O	CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O	colistin	['colistin', '1066-17-7', 'N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methylheptanamide', 'Colobreathe', 'Promixin', 'Colistin,(S)', 'CHEMBL499783', 'SCHEMBL1979092', 'GTPL10794', 'YKQOSKADJPQZHB-QNPLFGSASA-N', 'NS00006868', 'AB01566924_01', 'Q418946', 'SR-01000872582', 'SR-01000872582-1', 'N-[(1S)-3-amino-1-[[(1S,2R)-1-[[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]-5-methyl-heptanamide', 'N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-5-methylheptanamide', 'Colistin (sulfate)', 'CHEMBL4303375', 'HMS3713B13', 'HY-A0089', 'Colistin sulfate (1066-17-7 free base)', 'Q-200889', 'N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methylheptanamide;sulfuric acid', '1264-72-8', 'colistin', 'Colistin (sulfate)', '1264-72-8']	1154.749927	-5.8314999999999975	negative	mcedrug	pluskal_fda_drugs_5006_A18_id
GSNOZLZNQMLSKJ-UHFFFAOYSA-N	GSNOZLZNQMLSKJ	CCN(CC)c1cc(C)nc2ncnn12	CCN(CC)c1cc(C)nc2ncnn12	trapidil	['trapidil', '15421-84-8', 'Rocornal', 'Trapymin', 'Avantrin', 'Trapymine', 'N,N-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'AR 12008', 'AR-12008', '(1,2,4)Triazolo(1,5-a)pyrimidin-7-amine, N,N-diethyl-5-methyl-', '[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine,N,N-diethyl-5-methyl-', '7-Diethylamino-5-methyl-s-triazolo(1,5-a)pyrimidine', 'MLS000567667', 'EYG5Y6355E', 'DTXSID0045416', 'N,N-Diethyl-5-methyl-(1,2,4)triazolo(1,5-a)pyrimidine-7-amine', 'MFCD00193104', 'NCGC00016715-01', 's-Triazolo(1,5-a)pyrimidin-7-amine, N,N-diethyl-5-methyl-', 'SMR000154170', 'CAS-15421-84-8', 'DTXCID8025416', 'Trapidilum', 'Trapidilum [INN-Latin]', '[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, N,N-diethyl-5-methyl-', 'EINECS 239-434-2', 'Trapidil [INN:BAN:JAN]', 'BRN 0186842', 'UNII-EYG5Y6355E', 'Rocornal (TN)', 'Trapidil,(S)', '5-Methyl-7-diethylamino-s-triazolo-(1,5-a)-pyrimidine', 'Opera_ID_461', '5-Methyl-7-diaethylamino-s-triazolo(1.5-a)pyrimidin [German]', 'TRAPIDIL [INN]', 'TRAPIDIL [JAN]', 'TRAPIDIL [MI]', 'Prestwick0_001012', 'Prestwick1_001012', 'Prestwick2_001012', 'Prestwick3_001012', 'Trapidil (JP17/INN)', 'TRAPIDIL [MART.]', 'TRAPIDIL [WHO-DD]', 'SCHEMBL33563', 'BSPBio_001163', 'MLS000881142', 'SPBio_003034', '5-Methyl-7-diaethylamino-s-triazolo(1.5-a)pyrimidin', 'BPBio1_001281', 'CHEMBL132767', 'TRAPIDIL [EP MONOGRAPH]', 'Trapidil, >=98% (HPLC)', 'CHEBI:32254', 'GSNOZLZNQMLSKJ-UHFFFAOYSA-N', 'HMS1571K05', 'HMS1735K19', 'HMS2098K05', 'HMS2231G07', 'HMS3372J09', 'HMS3715K05', 'BCP09350', 'HY-B1016', 'Tox21_110578', 's4736', 'AKOS001093408', 'Tox21_110578_1', 'CCG-221012', 'CS-4529', 'DB09283', 'HS-0048', 'N,N-Diethyl-4-methyl-1,5,7,9-Tetrazabicyclo[4.3.0]Nona-2,4,6,8-Tetraen-2-Amine', 'NCGC00016715-02', 'NCGC00016715-03', 'NCGC00016715-04', 'AC-32565', 'AB00457635', 'FT-0763046', 'NS00005195', 'D01220', 'EN300-227431', 'F31376', 'AB00457635-12', 'A927178', 'SR-01000673280', 'Q2449982', 'SR-01000673280-3', '5-Methyl-7-diethylamino-S-triazolo(1,5-a)pyrimidine', 'BRD-K95763993-001-03-7', 'Z56791867', '5-Methyl-7-(diethylamino)-s-triazolo[1,5-a]pyrimidine', '7-(Diethylamino)-5-methyl-2-triazolo[1,5-a]pyrimidine', 'Trapidil, European Pharmacopoeia (EP) Reference Standard', '7-(DIETHYLAMINO)-5-METHYL-S-TRIAZOLO(1,5-A)PYRIMIDINE.', 'Diethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amine', 'N,N-Diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine #', 'trapidil', 'Trapidil', '15421-84-8']	205.132745	0.6293899999999999	positive	mcedrug	pluskal_fda_drugs_5006_A18_id
PHIQHXFUZVPYII-ZCFIWIBFSA-O	PHIQHXFUZVPYII	C[N+](C)(C)CC(O)CC(=O)O	C[N+](C)(C)C[C@H](O)CC(=O)O	(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM	['(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM', 'DEXTROCARNITINE', 'CHEBI:39547', '(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium', '(R)-carnitinium', '44984-08-9', '[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium', 'SCHEMBL1069009', 'CHEMBL1229656', 'DTXSID20274509', 'DB02648', 'SBI-0206849.P001', 'NS00069076', 'SR-05000002013', 'SR-01000765388-6', 'SR-05000002013-1', 'Q27093606', 'L-carnitine', 'Levocarnitine', '541-15-1', '(R)-Carnitine', 'Carnitor', 'vitamin BT', '(-)-Carnitine', 'Karnitin', '(-)-L-Carnitine', 'L-(-)-Carnitine', 'Carnitene', 'Levocarnitina', 'Metina', 'Carnitine, (-)-', 'Levocarnitinum', 'Carnitolo', 'Carnovis', 'L-Carnitine inner salt', 'Lefcar', 'L(-)-Carnitine', 'Carniking', 'Carnilean', 'Carnitor SF', 'Levocarnitinum [Latin]', 'Levocarnitina [Spanish]', 'gamma-Trimethyl-beta-hydroxybutyrobetaine', '(3R)-3-hydroxy-4-(trimethylammonio)butanoate', 'vitamin B T', 'Carniking 50', 'Carnitine, L-', 'gamma-Trimethyl-ammonium-beta-hydroxybutirate', 'bicarnesine', '1-CARNITINE', '(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate', '3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt', 'L-gamma-trimethyl-beta-hydroxybutyrobetaine', 'R-(-)-3-hydroxy-4-trimethylaminobutyrate', 'DRG-0211', '3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium', '44985-71-9', 'EINECS 208-768-0', '(R)-3-hydroxy-4-(trimethylammonio)butanoate', 'UNII-0G389FZZ9M', '(R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide', 'NSC-759132', '0G389FZZ9M', 'CHEBI:16347', '(L-3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt', 'HSDB 7588', 'levocarnitine HCl', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (R)-', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, (R)-', '(3-Carboxy-2-hydroxypropyl)trimethyl-ammonium hydroxide, inner salt', 'CHEMBL1149', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, L-', 'Carnicor', 'Carrier', 'DTXSID4023208', '(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate', 'L-carnitine Base', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2R)-', 'Levocarnitine [USAN:USP:INN:BAN]', 'Oristar lch', 'NSC 759132', 'Carnitine HCl', 'Levocarnitinum (Latin)', 'gamma-L-trimethyl-beta-hydroxybutyrobetaine', '(2r)-3-carboxy-2-hydroxy-n,n,n-trimethyl-1-propanaminium inner salt', 'LEVOCARNITINE (MART.)', 'LEVOCARNITINE [MART.]', '(3R)-(-)-3-Hydroxy-4-(trimethylammonio)butanoate', 'Levocarnitine [USAN:INN]', 'LEVOCARNITINE (USP-RS)', 'LEVOCARNITINE [USP-RS]', 'LEVOCARNITINE (EP MONOGRAPH)', 'LEVOCARNITINE [EP MONOGRAPH]', 'L Carnitine', 'Levocarnitine (USAN:USP:INN:BAN)', 'LEVOCARNITINE (USP MONOGRAPH)', 'LEVOCARNITINE [USP MONOGRAPH]', 'Carnitor (TN)', 'SMR000112475', 'carnitine (L-form)', 'gamma-Trimethyl-hydroxybutyrobetaine', 'Levocarnitine;Vitamin B(T)', '3-hydroxy-4-trimethylammoniobutanoate', 'Levocarnil', 'Levocarnitin', 'Nefrocarnit', 'Carnipass', 'delta-carnitine', 'Levocarnitine (JAN/USP/INN)', 'L-Carnitin', 'Carnipass 20', 'L-Carn', 'L-Carnitine,(S)', '1-Propanaminium,3-carboxy-2-hydroxy-N,N,N-trimethyl-', 'CARNITINE HYDROCHLORIDE, DL-', 'LEVOCARNITINE SF', '(R)-3-Hydroxy-4-trimethylammoniobutyrate', 'CARNITINE [MI]', '(R)-3-Hydroxy-4-(trimethylammonio)butyrate', 'bmse000211', 'L-CARNITINE [FCC]', 'Levocarnitine Oral Solution', 'C-1985', 'L-Carnitin 100 microg/mL in Acetonitrile', 'LEVOCARNITINE [INN]', 'LEVOCARNITINE [JAN]', 'L-carnitine (Levocarnitine)', 'L-CARNITINE [VANDF]', 'LEVOCARNITINE [HSDB]', 'LEVOCARNITINE [USAN]', 'SCHEMBL21970', 'LEVOCARNITINE [VANDF]', 'MLS001332549', 'MLS001332550', 'BIDD:GT0603', 'Carnitine dl-form hydrochloride', 'LEVOCARNITINE [WHO-DD]', 'DTXCID903208', 'GTPL4780', 'A16AA01', 'HMS2093J13', 'HMS2267H24', 'Pharmakon1600-01505437', 'LEVOCARNITINE [ORANGE BOOK]', 'HY-B0399', '(R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide,inner salt', 'BDBM50037268', 'c0049', 'NSC741806', 'NSC759132', 's2388', 'AKOS005267245', 'BCP9000830', 'CCG-213241', 'DB00583', 'KS-1422', 'NSC-741806', '6-CHLORO-3-HYDROXY(1H)INDAZOLE', '3-Hydroxy-4-(trimethylammonio) butanoate', '3-hydroxy-4-trimethylammoniobutanoic acid', 'AS-11974', '(R)-3-Hydroxy-4-trimethylammoniobutanoate', 'L-Carnitine inner salt, synthetic, >=98%', 'NS00076300', 'C00318', 'D02176', 'AB00919083_05', 'AB00919083_06', 'EN300-6495783', 'A829968', 'beta-Hydroxy-gamma-N,N,N-trimethylammoniobutyrate', 'Levocarnitine Oral Solution (Suguar Free) 1 g/10 mL', 'Q20735709', '(3R)-3-hydroxy-4-(trimethylammonio)butanoate;L-Carnitine', 'R(-)-beta-Hydroxy-gamma-(N,N,N-trimethylammonio)butyrate', '(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate, Vitamin BT', 'Levocarnitine, European Pharmacopoeia (EP) Reference Standard', 'Levocarnitine, United States Pharmacopeia (USP) Reference Standard', '1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2R)- (9CI)', 'Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, L- (8CI)', 'Levocarnitine, Pharmaceutical Secondary Standard; Certified Reference Material', '(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM', 'L-Carnitine', '541-15-1']	162.11247	-0.4718000000000007	positive	mcedrug	pluskal_fda_drugs_5006_A18_id
XXSMGPRMXLTPCZ-UHFFFAOYSA-N	XXSMGPRMXLTPCZ	CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	hydroxychloroquine	['hydroxychloroquine', '118-42-3', 'Plaquenil', 'Oxichloroquine', 'Oxychlorochin', 'Oxychloroquine', 'Oxichlorochinum', 'Polirreumin', 'Hidroxicloroquina', 'Hydroxychloroquinum', 'oxichlorochine', 'Idrossiclorochina', 'WIN 1258', '2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol', 'Hidroxicloroquina [INN-Spanish]', 'Hydroxychloroquinum [INN-Latin]', '2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol', 'CHEBI:5801', 'Dolquine', '7-Chloro-4-(4-(ethyl(2-hydroxyethyl)amino)-1-methylbutylamino)quinoline', 'UNII-4QWG6N8QKH', '4QWG6N8QKH', 'EINECS 204-249-8', '2-(N-(4-(7-Chlor-4-chinolylamino)-4-methylbutyl)ethylamino)ethanol', '7-Chloro-4-(4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino)quinoline', 'BRN 0253894', '2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol', '7-Chloro-4-(5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl)aminoquinoline', '(+-)-hydroxychloroquine', 'Hydroxychloroquine (INN)', 'HCQ', '2-[{4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino]ethanol', 'Ethanol, 2-((4-((7-chloro-4-quinolinyl)amino)pentyl)ethylamino)-', 'DTXSID8023135', 'Z0188', 'Hydroxychlorochin', '2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol', 'Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-', '5-22-10-00280 (Beilstein Handbook Reference)', 'MFCD00242707', 'Idrossiclorochina [DCIT]', 'NSC4375', 'Ethanol, 2-((4-((7-chloro-4-quinolyl)amino)pentyl)ethylamino)-', 'HYDROXYCHLOROQUINE [INN]', 'Hidroxicloroquina (INN-Spanish)', 'Hydroxychloroquinum (INN-Latin)', 'Hydroxychloroquine [INN:BAN]', '2-[[4-[(7-chloroquinolin-4-yl)amino]pentyl](ethyl)amino]ethanol', '2-{N-[4-(7-Chloro-4-quinolylamino)pentyl]-N-ethylamino}ethanol', '(+/-)-2-((4-((7-CHLORO-4-QUINOLYL)AMINO)PENTYL)ETHYLAMINO)ETHANOL', '7-chloro-4-[4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino]quinoline', '7-chloro-4-[5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline', 'ETHANOL, 2-((4-((7-CHLORO-4-QUINOLINYL)AMINO)PENTYL)ETHYL)AMINO-, (+/-)-', 'Polirreumin (TN)', 'NCGC00159483-02', 'idroxiclorochina', 'Ethanol, 2-[[4-[(7-chloro-4-quinolyl)amino]pentyl]ethylamino]-', '2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethan-1-ol', 'R-Hydroxychloroquine?', 'Ercoquin (Salt/Mix)', 'Spectrum2_001238', 'Spectrum5_001697', '(+/-)-hydroxychloroquine', 'SCHEMBL8170', 'CHEMBL1535', '(.+/-.)-Hydroxychloroquine', 'DivK1c_000942', 'SPBio_001116', 'HYDROXYCHLOROQUINE [MI]', 'DTXCID403135', 'GTPL7198', 'HMS502P04', 'KBio1_000942', 'HYDROXYCHLOROQUINE [VANDF]', 'P01BA02', 'Win 1258-2', 'HYDROXY CHLOROQUINE SULFATE', 'NINDS_000942', '2-[4-[(7-chloro-4-quinolyl)amino]pentyl-ethyl-amino]ethanol', 'HYDROXYCHLOROQUINE [WHO-DD]', '2-[[4-[(7-Chloro-4-quinolyl)amino]pentyl](ethyl)amino]ethanol', 'BCP30197', '2-({4-[(7-chloro(4-quinolyl))amino]pentyl}ethylamino)ethan-1-ol', 'BDBM50467780', 'AKOS015997886', 'AT13123', 'CCG-208059', 'DB01611', 'DT-0016', 'HY-W031727', 'SB73036', 'IDI1_000942', 'NCGC00159483-03', 'NCGC00159483-06', 'SY270913', 'SBI-0052759.P002', 'CS-0075751', 'FT-0627143', 'FT-0669455', 'FT-0669456', 'NS00001228', 'C07043', 'D08050', 'EN300-122642', 'AB00053257_02', 'Q421094', 'BRD-A99117172-065-01-6', 'BRD-A99117172-065-02-4', 'F2173-0553', '2-((4-(7-chloroquinolin-4-ylamino)pentyl)(ethyl)amino)ethanol', '2-[(4-[(7-Chloro-4-quinolinyl)amino]pentyl)(ethyl)amino]ethanol #', '7-chloro-4-[4-[ethyl(2-hydroxyethyl)amino]1-methylbutylamino]-quinoline', '7-chloro-4-[4-[ethyl(2-hydroxyethyl)amino]1-methylbutylamino]quinoline', '7-Chloro-4-(4-(N-ethyl-N-.beta.-hydroxyethylamino)-1-methylbutylamino)quinoline', 'Oxichloroquine;Oxychlorochin;2-[[4-[(7-Chloroquinolin-4-yl)amino]pentyl](ethyl)amino]ethanol', 'HYDROXYCHLOROQUINE SULFATE', '747-36-4', 'Hydroxychloroquine sulphate', 'Ercoquin', '2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol sulfate', 'Plaquinol', 'Toremonil', 'Quensyl', 'Oxiklorin', 'Plaquenil sulfate', 'NSC 4375', 'TCMDC-123987', 'HCQ sulfate', 'NSC-4375', 'EINECS 212-019-3', 'Hydroxychloroquine (sulfate)', 'UNII-8Q2869CNVH', '8Q2869CNVH', 'Oxichlorochine Sulfate', 'DTXSID1047811', 'AI3-52706', 'Hydroxychloroquine sulfate [USP]', 'DTXCID9027788', '2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;sulfuric acid', '2-((4-((7-Chloro-4-quinolinyl)amino)pentyl)ethylamino)ethanol sulfate (1:1) (salt)', '2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol; sulfuric acid', 'Ethanol, 2-((4-((7-chloro-4-quinolyl)amino)pentyl)ethylamino)-, sulfate (1:1) (salt)', 'Hydroxychloroquine (sulfate) (Standard)', '2-((4-((7-chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethan-1-ol sulfate', 'Ethanol, 2-((4-((7-chloro-4-quinolinyl)amino)pentyl)ethylamino)-, sulfate (1:1)', 'N4-(7-Chloro-4-quinolyl)-N1-ethyl-N1-(2-hydroxyethyl)-1,4-pentanediamine Sulfate', 'Hydroxychloroquine sulfate (USP)', '2-((4-(7-chloroquinolin-4-ylamino)pentyl)(ethyl)amino)ethanol sulfate', 'C18H28ClN3O5S', '(+/-)-2-((4-((7-CHLORO-4-QUINOLYL)AMINO)PENTYL)ETHYLAMINO)ETHANOL SULFATE (1:1) (SALT)', '(+/-)-2-((4-((7-CHLORO-4-QUINOLYL)AMINO)PENTYL)ETHYLAMINO)ETHANOL SULPHATE (1:1) (SALT)', 'CAS-747-36-4', 'ETHANOL, 2-((4-((7-CHLORO-4-QUINOLINYL)AMINO)PENTYL)ETHYL)AMINO-, (+/-)-, SULFATE (1:1) SALT', 'ETHANOL, 2-((4-((7-CHLORO-4-QUINOLINYL)AMINO)PENTYL)ETHYL)AMINO-, (+/-)-, SULPHATE (1:1) SALT', 'HYDROXYCHLOROQUINE SULFATE (MART.)', 'HYDROXYCHLOROQUINE SULFATE [MART.]', 'HYDROXYCHLOROQUINE SULFATE (USP-RS)', 'HYDROXYCHLOROQUINE SULFATE [USP-RS]', 'HYDROXYCHLOROQUINE SULFATE (EP MONOGRAPH)', 'HYDROXYCHLOROQUINE SULFATE [EP MONOGRAPH]', 'HYDROXYCHLOROQUINE SULFATE (USP MONOGRAPH)', 'HYDROXYCHLOROQUINE SULFATE [USP MONOGRAPH]', 'SR-05000001881', 'Quinoric', 'Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-, sulfate (1:1)', 'Plaquenil (TN)', 'Ethanol, monosulfate', 'MFCD00078203', 'Hydroxychlorquine sulfate', '2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol sulfate (1:1) (salt)', 'CHEMBL1690', 'SCHEMBL41114', 'SPECTRUM1503978', '747-36-4 (sulfate)', 'Hydroxychloroquine Sulfate ,(S)', 'HY-B1370R', 'Hydroxychloroquine sulfate- Bio-X', 'Ethanol, sulfate (1:1) (salt)', 'HMS1922O12', 'HMS2093O05', 'HMS3713J22', 'Pharmakon1600-01503978', 'BCP12823', 'HY-B1370', 'Tox21_111707', '2-[[4-[(7-Chloro-4-quinolinyl)amino]pentyl]ethylamino]ethanol sulfate', 'BDBM50247975', 'CCG-39154', 'NSC758663', 's4430', 'Hydroxychloroquine sulfate (JAN/USP)', '2-((4-((7-Chloroquinolin-4-yl)amino)-pentyl)(ethyl)amino)ethanol sulfate', 'AKOS015897337', 'Tox21_111707_1', 'CS-8017', 'Hydroxychloroquine Sulfate (1:1) Salt', 'HYDROXYCHLOROQUINE SULFATE [MI]', 'KS-5311', 'NSC-758663', 'SB19140', '(+-)-2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol sulfate (1:1) (salt)', '7-Chloro-4-[4-[N-ethyl-N-(2-hydroxyethyl)amino]-1-methylbutylamino]quinoline Sulfate', 'HYDROXYCHLOROQUINE SULFATE [JAN]', 'HYDROXYCHLOROQUINE SULFATEfilm coated', 'NCGC00095090-01', 'NCGC00095090-02', 'NCGC00159483-04', 'BH164525', 'Ethanol, 2-((4-((7-chloro-4-quinolinyl)amino)pentyl)ethyl)amino-, (+-)-, sulfate (1:1) salt', 'HYDROXYCHLOROQUINE SULFATE [VANDF]', 'HYDROXYCHLOROQUINE SULFATE [WHO-DD]', 'CS-0694855', 'FT-0603511', 'FT-0669460', 'H1306', 'NS00076196', 'Hydroxycloroquine sulfate, analytical standard', 'D02114', 'EN300-122765', 'H10433', 'HYDROXYCHLOROQUINE SULFATE [ORANGE BOOK]', 'A838213', 'Hydroxychloroquine sulfate, >=98% (HPLC), powder', 'SR-05000001881-1', 'SR-05000001881-2', 'W-104413', 'Q27270879', 'Hydroxychloroquine Sulphate 1.0 mg/ml in Methanol (as free base)', '2-(((4RS)-4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol  monosulfate', 'Hydroxychloroquine Sulfate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Hydroxychloroquine sulfate, United States Pharmacopeia (USP) Reference Standard', '14480-75-2', 'hydroxychloroquine', 'Hydroxychloroquine (sulfate)', '747-36-4']	335.17644	2.9739700000000004	both	mcedrug	pluskal_fda_drugs_5006_A18_id
JETQIUPBHQNHNZ-OAYJICASSA-N	JETQIUPBHQNHNZ	CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O	Sulbenicillin	['Sulbenicillin', 'SBPC', 'Sulbenicilina', 'Sulbenicilline', 'Sulbenicillinum', 'CHEBI:9322', 'sulbenicillin sodium', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '6beta-[phenyl(sulfo)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', '.alpha.-sulfobenzylpenicillin', '34779-28-7', 'Epitope ID:116649', 'SCHEMBL34380', 'CHEMBL1256734', 'GTPL12273', 'DTXSID20873379', '58569-36-1', '(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'D08534', 'Q3976817', '(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[2-phenyl(sulfo)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Sulbenicillin (disodium)', 'HY-N7097', 'CS-0082644', '28002-18-8', 'Sulbenicillin', 'Sulbenicillin (disodium)', '28002-18-8']	414.055543	0.1924900000000001	both	mcedrug	pluskal_fda_drugs_5006_A19_id
ROHFNLRQFUQHCH-YFKPBYRVSA-N	ROHFNLRQFUQHCH	CC(C)CC(N)C(=O)O	CC(C)C[C@H](N)C(=O)O	L-leucine	['L-leucine', 'leucine', '61-90-5', '(S)-Leucine', '(S)-2-Amino-4-methylpentanoic acid', 'H-Leu-OH', '(2S)-2-amino-4-methylpentanoic acid', 'Leucin', '(S)-(+)-Leucine', 'leu', 'Leucinum', 'L-Norvaline, 4-methyl-', 'LEUCINE, L-', 'FEMA No. 3297', '(S)-2-Amino-4-methylvaleric acid', 'L-alpha-Aminoisocaproic acid', 'Leucin [German]', 'Leucine (VAN)', 'Leucina', '(2S)-alpha-leucine', 'L-(+)-Leucine', 'L-(-)-2-Amino-4-methylpentanoic acid', 'L-leucin', 'Leucine [USAN:INN]', 'Leucinum [INN-Latin]', 'Leucina [INN-Spanish]', 'Leucina [Latin,Spanish]', 'Valeric acid, 2-amino-4-methyl-, (S)-', 'AI3-08899', '2-amino-4-methylvaleric acid', 'NSC 46709', 'Pentanoic acid, 2-amino-4-methyl-, (S)-', '2-Amino-4-methylpentanoic acid, (S)-', 'UNII-GMW67QNF9C', 'GMW67QNF9C', 'L-Leuzin', 'Leucine, l', '2-Amino-4-methylvaleric acid (L)', 'EINECS 200-522-0', '2-Amino-4-methylpentanoic acid (L)', 'NSC-46709', 'Leucine (L-Leucine)', 'CHEBI:15603', '(2S)-alpha-2-amino-4-methylvaleric acid', 'HSDB 7799', 'MFCD00002617', 'CHEMBL291962', 'DTXSID9023203', 'L-Leucine, labeled with tritium', 'EC 200-522-0', 'Leucinum (INN-Latin)', 'Leucina (INN-Spanish)', 'Leucina (Latin,Spanish)', 'LEUCINE (II)', 'LEUCINE [II]', 'LEUCINE (MART.)', 'LEUCINE [MART.]', 'L-Leu', 'alpha-Aminoisocaproic acid', 'Leuzin', 'Hleu', 'LEUCINE (EP MONOGRAPH)', 'LEUCINE [EP MONOGRAPH]', 'LEUCINE (USP MONOGRAPH)', 'LEUCINE [USP MONOGRAPH]', 'Norvaline, 4-methyl-', '(2S)-2-amino-4-methylpentanoate', 'L-a-Aminoisocaproic acid', 'NSC9252', 'LeuOH', '1lan', '1usk', '3h-l-leucine', 'L-2-Amino-4-methylpentanoic acid', 'L-Leucine;', '(L)-leucine', '.alpha.-Amino-.gamma.-methylvaleric acid', '(3H)Leucine', 'H-Leu', 'Leucine (USP)', 'L-a-Aminoisocaproate', 'L-Leucine,(S)', 'Leucine (H-3)', '4-methyl-L-Norvaline', 'L-Leu-OH', '(2S)-2-amino-4-methyl-pentanoic acid', 'H-Leu-OH USP grade', '1f2o', 'starbld0005460', 'L-Leucine (JP17)', 'L-alpha-Aminoisocaproate', 'LEUCINE [VANDF]', 'LEUCINE [HSDB]', 'LEUCINE [INCI]', 'LEUCINE [USAN]', 'LEUCINE [INN]', 'LEUCINE [MI]', 'L-LEUCINE [FCC]', 'L-LEUCINE [JAN]', 'L-LEUCINE [FHFI]', 'LEUCINE [WHO-DD]', 'bmse000042', 'bmse000920', 'L-Leucine, 99%, FG', 'SCHEMBL3889', 'NCIStruc1_001860', 'NCIStruc2_000010', 'iso-C4H9CH(NH2)COOH', 'L-LEUCINE [USP-RS]', '2-Amino-4-methyl-valeric acid', 'DTXCID903203', 'GTPL3312', 'L-.alpha.-Aminoisocaproic acid', '(S)-2-Amino-4-methylvalerate', 'Norvaline, 4-methyl-, (L)-', '(S)-2-Amino-4-methylpentanoate', 'IS_LEUCINE-5,5,5-D3', 'Pharmakon1600-01301005', 'HY-N0486', 'NCI46709', 'STR01720', 'L-Leucine, Vetec(TM), 98.5%', 'BDBM50219348', 'CCG-37658', 'NCGC00013565', 'NSC760100', 's3753', 'Oxirane, 2,3-bis(2-chlorophenyl)-', '(S)-2-Amino-4-methyl-pentanoic acid', '2-Amino-4-methylvaleric acid, (L)-', 'AKOS010373766', 'AKOS015841779', 'AM81871', 'CS-W020705', 'DB00149', 'NSC-760100', '2-Amino-4-methylpentanoic acid, (L)-', 'VALINE IMPURITY C [EP IMPURITY]', 'L-Leucine, tested according to Ph.Eur.', 'NCGC00013565-02', 'NCGC00096678-01', '71000-80-1', 'Certified Reference Material of L-leucine', 'E641', 'L-Leucine, BioUltra, >=99.5% (NT)', 'L-Leucine, SAJ special grade, >=99.0%', 'L-Leucine, reagent grade, >=98% (HPLC)', 'L0029', 'NS00125065', 'EN300-52627', 'L-Leucine, Vetec(TM) reagent grade, >=98%', 'C00123', 'D00030', 'F70226', 'L-2700', 'M03060', '(2S)-2-azaniumyl-4-methyl-pentanoate;H-Leu-OH', 'L-Leucine, Cell Culture Reagent (H-L-Leu-OH)', 'A821449', 'A833479', 'Q483745', 'Q-201312', '(2R)-2-amino-4-methyl-pentanoic acid;D-HOMO-VALINE', 'L-Leucine, certified reference material, TraceCERT(R)', 'LYSINE HYDROCHLORIDE IMPURITY A [EP IMPURITY]', '2B9FF792-3CA1-4BEA-BC63-6D4E1A86714E', 'F8889-8638', 'Leucine, European Pharmacopoeia (EP) Reference Standard', 'Z756437526', 'L-Leucine, United States Pharmacopeia (USP) Reference Standard', 'L-Leucine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Leucine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-leucine', 'L-Leucine', '61-90-5']	131.094629	0.4443999999999999	positive	mcedrug	pluskal_fda_drugs_5006_A19_id
NDCUAPJVLWFHHB-UHNVWZDZSA-N	NDCUAPJVLWFHHB	NC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O	NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	Avibactam	['Avibactam', '1192500-31-4', 'Avibactam free acid', 'NXL104', 'AVE-1330A free acid', 'Avibactam (free acid)', 'Nxl-104 free acid', '[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate', '396731-14-9', 'CHEMBL1689063', 'CHEBI:85984', '06MFO7817I', '(2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide', '1,6-Diazabicyclo(3.2.1)octane-2-carboxamide, 7-oxo-6-(sulfooxy)-, (1R,2S,5R)-rel-', '(1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate', 'Avibactam [INN]', 'Avibactam [USAN:INN]', 'UNII-06MFO7817I', 'Avibactamfreeacid', 'SULFURIC ACID, MONO((1R,2S,5R)-2-(AMINOCARBONYL)-7-OXO-1,6-DIAZABICYCLO(3.2.1)OCT-6-YL) ESTER', 'SULFURIC ACID, MONO[(1R,2S,5R)-2-(AMINOCARBONYL)-7-OXO-1,6-DIAZABICYCLO[3.2.1]OCT-6-YL] ESTER', 'UNII-7352665165', 'AVIBACTAM [MI]', 'AVIBACTAM [USAN]', 'AVIBACTAM [WHO-DD]', 'SCHEMBL1666807', 'AVIBACTAM, (+/-)-', 'GTPL10761', 'DTXSID901026066', 'AMY24028', 'AVI', 'ZAVICEFTA COMPONENT AVIBACTAM', 'BDBM50339145', 'AKOS030526076', 'AVIBACTAM COMPONENT OF ZAVICEFTA', 'CS-0593', 'DB09060', 'AC-35749', 'HY-14879', 'MS-23747', 'NS00070484', 'E80372', 'EN300-22179568', 'Q15410251', 'trans-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octan-2-carboxamide', '(1R,2S,5R)-7-OXO-6-SULFOOXY-1,6-DIAZABICYCLO(3.2.1)OCTANE-2-CARBOXAMIDE', '[(2S,5R)-2-CARBAMOYL-7-OXO-1,6-DIAZABICYCLO[3.2.1]OCTAN-6-YL]OXIDANESULFONIC ACID', '1416134-69-4', '794508-22-8', 'Avibactam sodium hydrate', 'Avibactam (sodium hydrate)', 'sodium;[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;hydrate', 'NXL-104 (hydrate)', 'HY-14879B', 'CS-5163', 'F85309', 'Avibactam', 'Avibactam (sodium hydrate)', None]	265.036856	-1.5252999999999983	negative	mcedrug	pluskal_fda_drugs_5006_A19_id
YDBYJHTYSHBBAU-UHFFFAOYSA-O	YDBYJHTYSHBBAU	C[S+](C)CCC(N)C(=O)O	C[S+](C)CCC(N)C(=O)O	S-methylmethionine	['S-methylmethionine', '13065-25-3', '(3-amino-3-carboxypropyl)-dimethylsulfanium', 'S**+-methylmethionine', 'S-Methyl-DL-methioninsulfonium', 'Chloride, Methionine Methylsulfonium', 'Methylmethionine Sulfonium', 'SCHEMBL76428', 'CHEMBL2111021', 'DTXSID00859813', 'NS00126846', '(3-Amino-3-carboxypropyl)(dimethyl)sulfanium', 'Q1329492', '(3-Amino-3-carboxypropyl)dimethylsulfonium(1+), 9CI, 8CI', 'DL-Methionine methylsulfonium chloride', '3493-12-7', 'SULFONIUM, (3-AMINO-3-CARBOXYPROPYL)DIMETHYL-, CHLORIDE', 'DL-Methionine methylsulfonium (chloride)', '(3-Amino-3-carboxypropyl)dimethylsulfonium Chloride', 'Vitamin U Chloride', 'Methylmethionine sulfonium chloride, dl-', 'DTXSID6046713', '5Q59I6H55O', '(3-amino-3-carboxypropyl)-dimethylsulfanium;chloride', 'FEMA No. 3445', 'Methionylmethylsulfonium chloride', 'L-METHIONINE-D3 (S-METHYL-D3)-METHYL-D3 SULFONIUM CHLORIDE', 'S-Methylmethionine sulfonium chloride; U-Vi', 'Cabagin-U', 'EINECS 222-484-4', 'Methionine methylsulfonium chloride, dl-', 'VITAS-U', 'AI3-63159', 'NCGC00167557-01', 'DL-methylmethionine chloride', '(3-Carboxy-3-aminopropyl)dimethylsulfonium chloride', 'SCHEMBL514842', 'UNII-5Q59I6H55O', '(3-Amino-3-carboxypropyl)dimethylsulfonium chloride, dl-', 'CHEMBL2107104', 'DTXCID4026713', 'Sulfonium, (3-carboxy-3-aminopropyl)dimethyl-, chloride', '(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium chloride', 'HY-N6655', 'S-Methylmethioninesulfonium Chloride', 'Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, (+-)-', 'Tox21_112552', 'MFCD00031700', 'METHYLMETHIONINE CHLORIDE, DL-', 'AKOS009031612', 'DL-methionine methylsulfoniuym chloride', 'CCG-266581', 'LS-13209', 'CAS-3493-12-7', 'CS-0083177', 'M0644', 'DL-METHIONINE METHYLSULPHONIUM CHLORIDE', 'S-METHYLMETHIONINE DL-FORM CHLORIDE [MI]', 'Q27262729', 'DL-Methionine methylsulfonium chloride, >=99.0% (AT)', 'Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride (1:1)', '.GAMMA.-DIMETHYLSULFONIUM-.ALPHA.-AMINOBUTYRIC ACID CHLORIDE', 'DL-(3-AMINO-3-CARBOXYPROPYL)DIMETHYLSULFONIUM CHLORIDE [FHFI]', 'SULFONIUM, (3-AMINO-3-CARBOXYPROPYL)DIMETHYL-, CHLORIDE, (+/-)-', 'S-methylmethionine', 'DL-Methionine methylsulfonium (chloride)', '3493-12-7']	164.073976	-0.3336999999999995	positive	mcedrug	pluskal_fda_drugs_5006_A19_id
KANJSNBRCNMZMV-ABRZTLGGSA-N	KANJSNBRCNMZMV	COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(O)C(O)C5NS(=O)(=O)O)C(O)C4O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O	CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O	Fondaparinux	['Fondaparinux', '104993-28-4', 'Natural heparin pentasaccharide', 'Arixtra', 'CHEBI:61033', 'UNII-J177FOW5JL', 'J177FOW5JL', 'HSDB 7845', 'DTXSID10146903', 'TRISULFOAMINO HEPARIN PENTASACCHARIDE', 'methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside', 'fondaparin', 'a-D-Glucopyranoside, methylO-2-deoxy-6-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(14)-O-b-D-glucopyranuronosyl-(14)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-a-D-glucopyranosyl-(14)-O-2-O-sulfo-a-L-idopyranuronosyl-(14)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate)', 'alpha-D-Glucopyranoside, methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranuronosyl-(1-4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-4)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate)', 'SR 90107', 'FONDAPARINUX [HSDB]', 'FONDAPARINUX [VANDF]', 'FONDAPARINUX [WHO-DD]', 'GTPL6819', 'CHEMBL1201202', 'DTXCID9069394', 'SCHEMBL17655218', 'BDBM50511579', 'DB00569', 'NS00078767', 'EN300-19769274', 'Q27077698', '(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R', 'Methyl-O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyra-nuronosyl-(1-->4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-->4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside', 'Fondaparinux (sodium)', 'HY-B0597', 'CS-5878', '114870-03-0', 'Fondaparinux', 'Fondaparinux (sodium)', '114870-03-0']	1506.951333	-13.750099999999994	missing	mcedrug	pluskal_fda_drugs_5006_A19_id
IBAQFPQHRJAVAV-ULAWRXDQSA-N	IBAQFPQHRJAVAV	OCCN1CC(O)C(O)C(O)C1CO	OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	MIGLITOL	['MIGLITOL', '72432-03-2', 'Glyset', '(2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol', 'Bay-m-1099', 'Miglitolum', 'Bay m 1099', 'Miglitol (Glyset)', 'UNII-0V5436JAQW', 'Seibule', 'Bay 1099', 'Miglitolum [Latin]', '0V5436JAQW', 'DTXSID0023323', 'HSDB 8022', '(2R,3R,4R,5S)-1-(2-Hydroxyethyl)-2-(hydroxymethyl)-3,4,5-piperidinetriol', 'EINECS 276-661-6', 'NSC-758702', 'N-(2-Hydroxyethyl)-1-deoxynojirimycin', 'CHEMBL1561', 'CHEBI:6935', 'DTXCID703323', 'Diastabol', 'N-hydroxylethyl-1-deoxynojirimycin', 'Miglitolum (Latin)', 'NSC 758702', 'Plumarol', 'MIGLITOL (MART.)', 'MIGLITOL [MART.]', '3,4,5-Piperidinetriol, 1-(2-hydroxyethyl)-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-', 'SMR000466381', 'CAS-72432-03-2', 'Glyset (TN)', 'Miglitol [USAN:INN:BAN]', 'BAY1099;BAY-m1099', 'N-(2-Hydroxyethyl)moranoline', 'N-hydroxyethyl-1-desoxynojirimycin', 'NCGC00095127-01', 'N-hydroxyethyl-1-desoxy-nojirimycin', 'MFCD00867240', 'SK-983', 'baym1099', 'MIGLITOL [USAN]', 'MIGLITOL [INN]', 'MIGLITOL [JAN]', 'MIGLITOL [MI]', 'MIGLITOL [VANDF]', 'Bay m1009', 'MIGLITOL [WHO-DD]', '1,5-Dideoxy-1,5-', 'SCHEMBL22593', 'MLS000759514', 'MLS001424128', 'MLS006011963', 'BIDD:GT0732', 'BAY o1099', 'BAY-m1099', 'MIGLITOL [ORANGE BOOK]', 'cid_441314', 'GTPL4842', 'Miglitol (JP17/USAN/INN)', 'BAY1099', 'HMS2051D05', 'HMS3713J07', 'HY-B0481', 'Tox21_111436', 'BDBM50242271', 'AKOS015969689', 'N-(b-Hydroxyethyl)-1-deoxynojirimycin', 'Tox21_111436_1', 'CCG-100920', 'DB00491', 'KS-1242', 'NC00170', 'NCGC00270540-02', 'N-(beta-Hydroxyethyl)-1-deoxynojirimycin', 'M2302', 'NS00004693', 'S2589', 'C07708', 'C76308', 'D00625', 'EN300-119541', 'AB00639982-06', 'AB00639982_08', 'N-hydroxyethyl-1-desoxynojirimycin (BAY o1099)', 'A837526', 'Q772735', 'SR-01000759413', 'SR-01000759413-4', 'W-104490', '1,5-Dideoxy-1,5-((2-hydroxyethyl)imino)-D-glucitol', 'BRD-K44779798-001-06-5', 'Z1269163651', '(2R,3R,4R,5S)-1-ethoxy-2-(hydroxymethyl)piperidine-3,4,5-triol', '(4R,5R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol', '(2R,3R,4R,5S)-1-(2-Hydroxyethyl)-2-(2-hydroxymethyl)-3,4,5-piperidinetriol', '1204250-58-7', '3,4,5-PIPERIDINETRIOL, 1-(2-HYDROXYETHYL)-2-(HYDROXYMETHYL)-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.,5.BETA.))-', '3,4,5-piperidinetriol, 1-(2-hydroxyethyl)-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha, 5beta))-', 'MIGLITOL', 'Miglitol', '72432-03-2']	207.110673	-3.262099999999999	positive	mcedrug	pluskal_fda_drugs_5006_A19_id
ADFOJJHRTBFFOF-RBRWEJTLSA-N	ADFOJJHRTBFFOF	CC12CCC3c4c(cc(OC(=O)N(CCCl)CCCl)cc4)CCC3C1CCC2OP(=O)(O)O	C[C@]12CC[C@@H]3c4c(cc(OC(=O)N(CCCl)CCCl)cc4)CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O	ESTRAMUSTINE PHOSPHATE	['ESTRAMUSTINE PHOSPHATE', '4891-15-0', 'Estracyt', 'Emcyt (free acid)', 'Leo 299', 'LS 299', 'NSC-89199', 'Estramustine 17-(dihydrogen phosphate)', 'CHEMBL1756', 'MUZ9585Y7B', 'DTXSID7048667', 'CHEBI:68643', 'LS-299', '(8R,9S,13S,14S,17S)-13-Methyl-17-(phosphonooxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl bis(2-chloroethyl)carbamate', 'Estradiol, 3-(bis(2-chloroethyl)carbamate) dihydrogen phosphate', 'Estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)', 'Estradiol, 3-[bis(2-chloroethyl)carbamate] dihydrogen phosphate', '(17beta)-17-(phosphonooxy)estra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate', 'UNII-MUZ9585Y7B', 'NCGC00184995-01', 'Estra-1,3,5(10)-triene-3,17beta-diol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate)', 'EINECS 225-512-3', 'NSC 89199', 'estramustine-phosphate', 'BRN 1898199', 'SCHEMBL234749', 'DTXCID4028593', 'ADFOJJHRTBFFOF-RBRWEJTLSA-N', 'NSC89199', 'Tox21_113033', 'BDBM50333645', 'HY-13627A', 'AKOS025401368', 'AC-1305', 'DB14674', 'ESTRAMUSTINE PHOSPHATE [WHO-DD]', 'NCGC00484900-01', '[(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate', 'Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate)', 'CAS-4891-15-0', 'CS-0133861', 'AB01273936-01', 'EN300-19768168', 'ESTRAMUSTINE 17-(DIHYDROGEN PHOSPHATE) [MI]', 'Q27137070', '{[(1S,3aS,3bR,9bS,11aS)-7-{[bis(2-chloroethyl)carbamoyl]oxy}-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}phosphonic acid', 'estra-1,3,5(10)-triene-3,17|A-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)', 'estra-1,3,5(10)-triene-3,17beta-diol3-[bis(2-chloroethyl)carbamate]17-(dihydrogenphosphate)', 'Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)', 'Estramustine (phosphate sodium)', 'NCGC00485957-01', 'HY-13627', '52205-73-9', 'ESTRAMUSTINE PHOSPHATE', 'Estramustine (phosphate sodium)', '52205-73-9']	519.13443	4.727170000000006	both	mcedrug	pluskal_fda_drugs_5006_A19_id
MXYUKLILVYORSK-HBMCJLEFSA-N	MXYUKLILVYORSK	CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1	lobeline	['lobeline', '(-)-Lobeline', 'alpha-Lobeline', 'Lobelinum', 'Lobnico', '90-69-7', 'Lobelin', '8,10-Diphenyllobelionol', 'Lobelina', 'Inflatine', 'Lobeline [INN]', '.alpha.-Lobeline', '2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone', '2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone', 'CHEMBL122270', 'DTXSID3023219', 'CHEBI:48723', '2-(6-(beta-Hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone', 'D0P25S3P81', 'Lobeline (INN)', '2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone', 'NSC-757421', 'NCGC00024378-05', 'Alpha-Lobeline HCl', '2-((2R,6S)-6-((S)-2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-one', 'Lobeline [INN:BAN]', 'Lobelinum [INN-Latin]', 'Lobelina [INN-Spanish]', 'UNII-D0P25S3P81', 'SR-01000075960', 'L0B', 'EINECS 202-012-3', 'BRN 0091533', 'LOBELINE [MI]', 'LOBELINUM [HPUS]', 'Prestwick0_000585', 'Prestwick1_000585', 'Prestwick2_000585', 'Prestwick3_000585', 'LOBELINE [WHO-DD]', 'Lopac0_000698', 'BSPBio_000430', '5-21-12-00627 (Beilstein Handbook Reference)', 'Ethanone, 2-(6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenyl-, (2R-(2alpha,6alpha(S*)))-', 'SCHEMBL290803', 'SPBio_002649', 'BPBio1_000474', 'DTXCID603219', 'Tox21_110900', 'BDBM50080818', 'AKOS024278800', 'CCG-204783', 'DB05137', 'NSC 757421', 'SDCCGSBI-0050676.P002', 'CAS-90-69-7', 'NCGC00024378-06', 'NCGC00024378-07', 'NCGC00024378-08', 'NCGC00024378-09', 'NCGC00024378-10', 'NCGC00024378-14', 'AB00489926', 'NS00001152', 'C07475', 'D02364', 'Q421905', 'SR-01000075960-5', 'BRD-K66206289-003-03-1', 'BRD-K66206289-003-09-8', '2-(6-(.BETA.-HYDROXYPHENETHYL)-1-METHYL-2-PIPERIDYL)ACETOPHENONE', '2-((2R,6S)-6-((2S)-2-HYDROXY-2-PHENYLETHYL)-1-METHYL-2-PIPERIDINYL)-1-PHENYLETHANONE', 'LOBELINE HYDROCHLORIDE', '134-63-4', 'Lobeline HCl', '(-)-Lobeline hydrochloride', 'alpha-Lobeline hydrochloride', 'L-Lobeline hydrochloride', 'Lobeline (hydrochloride)', 'Lobeline hydrochloride [JAN]', 'Zoolobelin', 'MLS000069392', 'MFCD00082455', 'Lobron', '96J834CB88', 'SMR000058465', '2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone hydrochloride', 'Lobeline hydrochloride (JAN)', 'Lobelin hydrochloride', 'Lobelini hydrochloridum', 'Lobelinum hydrochloricum', 'SR-01000000002', 'Lobeline alpha (-) hydrochoride', 'UNII-96J834CB88', '(-)-alpha-Lobeline hydrochloride', 'EINECS 205-150-2', 'Lobelin Hydrochlorde', 'a-Lobeline hydrochloride', 'Opera_ID_410', 'a-Lobeline Hydrochcloride', '?-Lobeline Hydrochcloride', 'NSC-757421 hydrochloride', 'INFLATINE HYDROCHLORIDE', 'MLS000758290', 'MLS001148112', 'MLS001424136', 'SCHEMBL467021', 'CHEMBL1257005', 'DTXSID10928382', 'HMS1569F12', '(-)-Lobeline hydrochloride, 98%', 'LOBELINE HYDROCHLORIDE [MI]', 'EX-A1345', 'HY-B0979', 'Tox21_500698', 's3972', '.ALPHA.-LOBELINE HYDROCHLORIDE', 'AKOS024282588', 'LOBELINE HYDROCHLORIDE [MART.]', 'AM62794', 'CCG-101032', 'CS-4469', 'LOBELINE HYDROCHLORIDE [WHO-DD]', 'LP00698', 'NC00282', 'Acetophenone, 2-(6-(beta-hydroxyphenethyl)-1-methyl-2-piperidyl)-, hydrochloride, (-)-', 'NCGC00094052-01', 'NCGC00261383-01', 'AS-48029', 'EU-0100698', 'LOBELINE HYDROCHLORIDE [EP MONOGRAPH]', 'NS00079581', 'D02202', 'F17567', 'L 4376', 'SR-01000000002-2', 'SR-01000000002-5', 'SR-01000075960-1', 'Q27271904', 'Lobeline hydrochloride, European Pharmacopoeia (EP) Reference Standard', '2-(6-(.BETA.-HYDROXYPHENETHYL)-1-METHYL-2-PIPERIDYL)ACETOPHENONE HYDROCHLORIDE', '2-[(2R,6S)-6-[(2S)-2-Hydroxyphenethyl)]-1-methyl-2-piperidinyl]acetophenone hydrochloride', '2-[6-(2-Hydroxy-2-phenethyl)-1-methyl-2-piperidyl]acetophenone hydrochloride', '2-((2R,6S)-6-((2S)-2-HYDROXY-2-PHENYLETHYL)-1-METHYL-2-PIPERIDINYL)-1-PHENYLETHANONE HYDROCHLORIDE', '2-((2R,6S)-6-((S)-2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-onehydrochloride', '2-((2R,6S)-6-((S)-2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanone hydrochloride', 'Ethanone, 2-((2R,6S)-6-((2S)-2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenyl-, hydrochloride', 'Ethanone, 2-(6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenyl-, hydrochloride, (2R-(2alpha,6alpha(S*))-', 'Ethanone, 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-2-piperidinyl]-1-phenyl-, hydrochloride (1:1)', 'Lobeline hydrochloride; 2-[(2R,6S)-6-[(2S)-2-Hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone hydrochloride', 'lobeline', 'Lobeline (hydrochloride)', '134-63-4']	337.204179	4.126580000000003	positive	mcedrug	pluskal_fda_drugs_5006_A19_id
MEUCPCLKGZSHTA-XYAYPHGZSA-N	MEUCPCLKGZSHTA	CC(=O)NC(Cc1cc2ccccc2cc1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cnccc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(NC(=O)C2CC(=O)NC(=O)N2)cc1)C(=O)NC(Cc1ccc(NC(N)=O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O	CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	Degarelix	['Degarelix', '214766-78-6', 'Firmagon', 'Uglypeptide1', 'SX0XJI3A11', 'FE200486', 'UNII-SX0XJI3A11', 'CHEMBL415606', 'FE-200486 (free base)', 'HSDB 7817', 'FE200486 ANHYDROUS FREE BASE', 'FE200486 (AS ACETATE SALT)', 'FE-200486 ANHYDROUS FREE BASE', 'DEGARELIX (MART.)', 'DEGARELIX [MART.]', 'DEGARELIX ACETATE [JAN]', 'D-Alaninamide, N-acetyl-3-(naphtalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-', 'degarelixum', 'Degarelix [INN]', 'DEGARELIX [MI]', 'Degarelix (INN/USAN)', 'DEGARELIX [HSDB]', 'DEGARELIX [USAN]', 'DEGARELIX [VANDF]', 'DEGARELIX [WHO-DD]', 'DEGARELIX [EMA EPAR]', 'Degarelix [USAN:INN:BAN]', 'GTPL5585', 'SCHEMBL1397034', 'SCHEMBL21050504', 'L02BX02', 'CHEBI:135961', 'DTXSID801026401', 'GLXC-26186', 'BDBM50102450', 'HY-16168A', 'NSC771648', 'AKOS030526717', 'CS-5350', 'DB06699', 'NSC-771648', 'AS-82636', 'D08901', 'F85338', 'EN300-20626108', 'Q1182795', 'Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(DHor)]-D-[Aph(Cbm)]-Leu-ILys-Pro-DAla-NH2', 'Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Ser-Phe(4-S-dihydroorotamido)-D-Phe(4-ureido)-Leu-Lys(iPr)-Pro-D-Ala-NH2', 'Acetyl-2-naphthylalanyl-3-chlorophenylalanyl-1-oxohexadecyl-seryl-4-aminophenylalanyl(hydroorotyl)-4-aminophenylalanyl(carbamoyl)-leucyl-ILys-prolyl-alaninamide', 'N-Acetyl-3-(naphtalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-L-leucyl-N(sup 6)-(1-methylethyl)-L-lysyl-L-prolyl-D-alaninamide', 'N-acetyl-3-(naphtalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-D-alaninamide', 'Degarelix', 'Degarelix', '214766-78-6']	1630.748797	0.0515099999999871	negative	mcedrug	pluskal_fda_drugs_5006_A20_id
HSUGRBWQSSZJOP-RTWAWAEBSA-N	HSUGRBWQSSZJOP	COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	diltiazem	['diltiazem', '42399-41-7', 'd-cis-Diltiazem', 'Cardizem', 'Dilcontin', 'Dilticard', 'Endrydil', 'Acalix', 'Anoheal', 'Dilzen', 'Dilta-Hexal', 'Incoril AP', 'Diltiazemum', 'Surazem', 'Dilt-cd', 'Dilacor-XR', 'Cardil', 'Dilren', 'Tiazac', '(+)-cis-diltiazem', '(+)-diltiazem', 'Diltiazemum [INN-Latin]', 'Diltiazem free base', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate', 'Diltiazen', 'Ditiaz', 'HSDB 6528', 'Diltiazem extended release', 'UNII-EE92BBP03H', 'EINECS 255-796-4', 'EE92BBP03H', 'Diltiazem (INN)', 'D-(cis)-diltiazem', 'BRN 3573079', 'CHEBI:101278', 'CHEMBL23', 'DTXSID9022940', '42399-41-7 (free base)', '(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate', '[(2S,3S)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate', 'Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'NCGC00024309-05', 'DILTIAZEM [INN]', 'Diltiazemum (INN-Latin)', 'Diltiazem [INN:BAN]', '(+)-cis-5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester', '(2S-cis)-3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one', 'DTXCID202940', '1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)-', '(+)-5-(2-(DIMETHYLAMINO)ETHYL)-CIS-2,3-DIHYDRO-3-HYDROXY-2-(P-METHOXYPHENYL)-1,5-BENZOTHIAZEPIN-4(5H)-ONE ACETATE (ESTER)', '1,5-BENZOTHIAZEPIN-4(5H)-ONE, 3-(ACETYLOXY)-5-(U2-(DIMETHYLAMINO)ETHYL)-2,3-DIHYDRO-2-(4-METHOXYPHENYL)-, (+)-CIS-', 'Surazem (TN)', 'CAS-42399-41-7', 'Cardizem (Hydrochloride)', 'MK-793 (Malate)', 'DTXSID50881104', 'tetrahydrobenzo', 'RG 83606 (Hydrochloride)', '(+)-cis-5-(2-(dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo(b)(1,4)thiazepin-3-yl acetate', '(2S-cis)-3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one', '1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)-', 'Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo(b)(1,4)thiazepin-3-yl ester', 'C9F', 'Tocris-0685', 'DILTIAZEM [MI]', 'DITIAZ [VANDF]', 'DILTIAZEM [HSDB]', 'Prestwick0_000134', 'Prestwick1_000134', 'Prestwick2_000134', 'Prestwick3_000134', 'DILTIAZEM [VANDF]', 'DILTIAZEM [WHO-DD]', 'Lopac0_000327', 'SCHEMBL17776', 'BSPBio_000208', 'BSPBio_001311', 'LITHIUMDICYCLOHEXYLAMIDE', 'BIDD:GT0548', 'SPBio_002147', 'BPBio1_000230', 'GTPL2298', 'C05AE03', 'C08DB01', 'DTXCID30196864', 'Bio1_000371', 'Bio1_000860', 'Bio1_001349', 'HMS1791B13', 'HMS1989B13', 'HMS2089H09', '[b][1,4]thiazepin-3-yl acetate', 'Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'cis-3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one', 'HY-B0632', 'EINECS 260-060-0', 'methoxyphenyl)-4-oxo-2,3,4,5-', 'Tox21_110898', 'AC-936', 'BDBM50004704', 'AKOS015897257', 'Tox21_110898_1', 'CCG-204422', 'DB00343', 'SDCCGSBI-0050315.P002', 'NCGC00024309-02', 'NCGC00024309-04', 'NCGC00024309-06', 'NCGC00024309-07', 'NCGC00024309-08', 'NCGC00024309-09', 'NCGC00024309-10', 'NCGC00024309-11', 'NCGC00024309-17', 'NCGC00024309-21', 'NCGC00024309-27', '(2S,3S)-5-[2-(dimethylamino)ethyl]-2-[4-(methyloxy)phenyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate', '[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate', 'CS-0009567', 'NS00068380', 'ethyl 3-amino-1,2,4-triazole-1-carboxylate', 'C06958', 'D07845', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-', 'A825887', 'EN300-22049448', 'Q422229', 'W-106274', 'BRD-K24023109-001-02-5', 'BRD-K24023109-003-03-9', 'BRD-K24023109-003-11-2', 'BRD-K24023109-003-20-3', '8-Chloro-1-methyl-6-phenyl-4H-2,3,5,10b-tetraaza-benzo[e]azulene', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-ylacetate', '5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester(Diltiazem)Acetic acid', 'Acetic acid (S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester (Diltiazem)', 'Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester(cis-(+)-Diltiazem)', 'Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; hydrochloride', 'cis-Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'diltiazem;Acetic acid 5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester', 'Diltiazem hydrochloride', '33286-22-5', 'Diltiazem HCl', 'Dilzem', 'Dilzene', 'Masdil', '(+)-cis-Diltiazem hydrochloride', 'Altiazem', 'Deltazen', 'Adizem', 'Diladel', 'Dilpral', 'Dilrene', 'Tildiem', 'CRD-401', 'Herbesser', 'Lacerol', 'Zilden', 'Mono-Tildiem', 'Bi-Tildiem', 'Cardizem CD', 'Cardizem LA', 'Britiazim', 'Calcicard', 'Cardiazem', 'Dilatame', 'Dilicardin', 'Diltahexal', 'Diltelan', 'Diltiasyn', 'Diltikor', 'Dilzicardin', 'Entrydil', 'Farmabes', 'Gadoserin', 'Helsibon', 'Kaltiazen', 'Longazem', 'Lytelsen', 'Miocardie', 'Oxycardil', 'Pazeadin', 'Pentilzeno', 'Poltiazem', 'Presoken', 'Ziruvate', 'Anginyl', 'Angitil', 'Angizem', 'Bruzem', 'Calnurs', 'Carzem', 'Cirilen', 'Citizen', 'Clarute', 'Corazet', 'Diatal', 'Dilacor', 'Dilatam', 'Dilcard', 'Dilfar', 'Dilgard', 'Dilsal', 'Diltam', 'Diltan', 'Diltime', 'Diltzac', 'Dinisor', 'Doclis', 'Dodexen', 'Dyalac', 'Etizen', 'Etyzen', 'Herben', 'Incoril', 'Kardil', 'Levozem', 'Metazem', 'Myonil', 'Slozen', 'Tiadil', 'Tiaves', 'Tilazem', 'Trumsal', 'Ubicor', 'Zildem', 'Coras', 'Dazil', 'Dilem', 'Dilso', 'Hesor', 'Tazem', 'Apo-diltiazem', 'Hart', 'Iski', 'Altiazem Retard', 'Cardizem Retard', 'Diltiazem Merck', 'Diltiazem Stada', 'Diltiazem Verla', 'Diltiazem-Mepha', 'Cardil Retard', 'Dil-Sonaramia', 'Diltiazem-Isis', 'Dilzem Retard', 'Dinisor Retard', 'Myonil Retard', 'Novo-Diltazem', 'Syn-Diltiazem', 'Tildiem Retard', 'Diltiazem Basics', 'Diltiazem-Cophar', 'Uni Masdil', 'WL Diltiazem', 'Altiazem RR', 'Cardizem SR', 'Diltiazem AWD', 'Diltiazem GNR', 'Diltiazem MSD', 'Diltiazem-GRY', 'Diltiazem Henning', 'Diltiazem UPSA', 'Cirilen AP', 'Tildiem CR', 'Tildiem LA', 'Adizem-CD', 'Cartia XT', 'Diltan SR', 'Dilthiazem hydrochloride', 'Dilzem RR', 'Taztia XT', 'Viazem SR', 'Viazem XL', 'Diltiazem Eu Rho', 'Herbesser 60', 'Diltiazem (hydrochloride)', 'Tilazem 90', 'Herbesser 90 SR', 'Diltiazem chloridrate', 'Dilatam 120', 'Dolizem', 'Tilazem AS 60', 'Tilazem AS 90', 'Cartia', 'Dilzereal 90 Retard', 'Herbesser 180 SR', 'Iski-90 SR', 'Diltia XT', 'Dilt-XR', 'Dodexen A.P.', 'Presokin A. P.', 'RG 83606', 'TAZTIA', 'Tiazac extended release', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate hydrochloride', 'EINECS 251-443-3', 'UNII-OLH94387TE', 'OLH94387TE', 'RG 83606 HCl', '38411-61-9', 'CHEBI:645509', '103532-26-9', 'Diltiazem HCl (Tiazac)', 'MFCD00069252', 'NSC-759576', 'diltiazem.hcl', 'MLS000028432', '(+)-5-(2-(Dimethylamino)ethyl)-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate (ester) monohydrochloride', 'DTXSID8040147', 'NSC 759576', '[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride', '1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, monohydrochloride, (+)-cis-', '(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride', 'Diltiazem hydrochloride [USAN:USP:JAN]', 'RG-83606', 'SMR000058375', 'Carex', '33286-22-5 (HCl)', '(2S-cis)-3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride', '[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydron;chloride', '1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-, monohydrochloride, cis-(+)-', 'DILTIAZEM HYDROCHLORIDE (MART.)', 'DILTIAZEM HYDROCHLORIDE [MART.]', 'DILTIAZEM HYDROCHLORIDE (USP-RS)', 'DILTIAZEM HYDROCHLORIDE [USP-RS]', 'Diltiazem hydrochloride (USAN:USP:JAN)', '(+)-5-(2-(dimethylamino)ethyl)-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester monohydrochloride', 'DILTIAZEM HYDROCHLORIDE (EP IMPURITY)', 'DILTIAZEM HYDROCHLORIDE [EP IMPURITY]', 'DILTIAZEM HYDROCHLORIDE (EP MONOGRAPH)', 'DILTIAZEM HYDROCHLORIDE [EP MONOGRAPH]', 'CRD 401', 'DILTIAZEM HYDROCHLORIDE (USP MONOGRAPH)', 'DILTIAZEM HYDROCHLORIDE [USP MONOGRAPH]', 'SR-01000003042', '(2S-trans)-Diltiazem Hydrochloride', 'Dilacor XR Extended Release Capsules', 'Milptin', 'Carzen', 'Slozem', 'CartiaXT', 'CRD401', 'Dilthiazem HCl', 'DOV diltiazem', 'Uni-Masdil', 'Cardizem XL', 'Diltiazem HCI', 'Matzim LA', 'Tiazac XC', 'Diltiazem HCl CD', 'Cardizem (TN)', 'Diltiazem HCL ER', '2-((2S,3S)-3-(acetyloxy)-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)-N,N-dimethylethanaminium chloride', '2-[(2S,3S)-3-(acetyloxy)-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium chloride', 'Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo(b)(1,4)thiazepin-3-yl ester; hydrochloride', 'Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; hydrochloride', 'Prestwick_176', 'acetate hydrochloride', 'EINECS 253-918-0', 'Dilacor XR (TN)', 'TAZTIAXT', 'Cartia XT (TN)', 'TIADYLT ER', 'Opera_ID_79', 'Dilt-CD (TN)', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride', 'CHEMBL1697', 'Diltiazem Hydrochloride,(S)', 'TIAZACEXTENDED RELEASE', 'SCHEMBL15457', 'MLS001148257', 'MLS002222179', 'DILTIAZEM HCL [VANDF]', '(+)-cis-Diltiazem hydrochlorid', 'Diltiazem for system suitability', 'DTXCID6020147', 'AMY8835', 'SLV-324', 'VEN-307', 'HDRXZJPWHTXQRI-BHDTVMLSSA-N', 'HMS1568K10', 'BCP13814', 'DILTIAZEM HYDROCHLORIDE [MI]', 'Tox21_500327', 'BNP-32762', 'Diltiazem hydrochloride (JP17/USP)', 'DILTIAZEM HYDROCHLORIDE [JAN]', 's1865', '3,3,3-phosphinylidynetrispropionamide', 'DILTIAZEM HYDROCHLORIDE [USAN]', 'AKOS015961992', 'Diltiazem HydrochlorideExtended-Release', 'CCG-220134', 'CCG-221631', 'DILTIAZEM HYDROCHLORIDE [VANDF]', 'Diltiazem.HCl, 1mg/ml in Acetonitrile', 'KS-5089', 'LP00327', 'NC00558', 'DILTIAZEM HYDROCHLORIDE [WHO-DD]', 'Diltiazem Hydrochloride Extended Release', 'Diltiazem Hydrochloride Extended-release', 'tetrahydrobenzo[b][1,4]thiazepin-3-yl', 'Diltiazem HydrochlorideEXTENDED RELEASE', 'NCGC00093768-01', 'NCGC00261012-01', '(2S,3S)-(+)-3-Acetoxy-2,3-dihydro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one Hydrochloride', '-(4-methoxyphenyl)-4-oxo-2,3,4,5-', 'AC-15189', 'AC-32469', 'AS-13703', 'BD166408', 'cis-(1)-3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride', 'HY-14656', '(+)-cis-Diltiazem Hydrochloride, >/=98%', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2', 'D3662', 'DILTIAZEM HYDROCHLORIDE [ORANGE BOOK]', 'EU-0100327', 'NS00075848', 'SW196487-3', 'DILTIAZEM HYDROCHLORIDE IN DEXTROSE 5%', 'BIM-0050315.0001', 'D 2521', 'D00616', 'Diltiazem, Hydrochloride - CAS 33286-22-5', 'EN300-123531', 'F20448', 'M01693', 'Diltiazem Hydrochloride Extended-Release Tablets', '(+)-cis-Diltiazem hydrochloride, >=99% (HPLC)', 'SR-01000075327', 'J-019130', 'SR-01000003042-2', 'SR-01000003042-4', 'SR-01000075327-1', 'Q27105183', 'Z1551967090', 'Diltiazem Hydrochloride 1.0 mg/ml in Acetonitrile (as free base)', 'Diltiazem hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'Diltiazem hydrochloride, United States Pharmacopeia (USP) Reference Standard', 'Diltiazem for system suitability, European Pharmacopoeia (EP) Reference Standard', '(2S,3S)-(+)-cis-3-Acetoxy-5-(2-dimethylaminoethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one hydrochloride', '(2S,3S)-5-(2-(Dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl  acetate  monohydrochloride', '(2S,3S)-5-(2-(DIMETHYLAMINO)ETHYL)-2-(4-METHOXYPHENYL)-4-OXO-2,3,4,5-TETRAHYDROBENZO[B][1,4]THIAZEPIN-3-YL ACETATE HCL', '(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-ylacetatehydrochloride', '(2S-cis)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one hydrochloride', '1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1), (2S,3S)-', 'cis-(+)-3-acetoxy-2,3-dihydro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-1,5-benzothiazepine-4(5H)-one hydrochloride', 'diltiazem', 'Diltiazem (hydrochloride)', '33286-22-5']	414.161328	2.3627600000000006	positive	mcedrug	pluskal_fda_drugs_5006_A20_id
FTBQORVNHOIASH-CKYFFXLPSA-N	FTBQORVNHOIASH	CCC1=CC2C(C1)CC2(CN)CC(=O)O	CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O	Mirogabalin	['Mirogabalin', '1138245-13-2', 'Mirogabalin [INN]', '2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid', '2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid', 'S7LK2KDM5U', 'Bicyclo(3.2.0)hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-', 'A-200-0700', 'A200-0700', 'UNII-S7LK2KDM5U', '((1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo(3.2.0)hept-3-en-6-yl)acetic acid', '[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid', '2-[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid', 'Mirogabalin [USAN:INN]', 'DS 5565', '[3H]mirogabalin', 'Bicyclo[3.2.0]hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-', 'mirogabalin-besylate', 'Mirogabalin (USAN/INN)', 'MIROGABALIN [USAN]', 'Mirogabalin (DS-5565)', 'MIROGABALIN [WHO-DD]', 'A 200-0700', 'GTPL8303', 'SCHEMBL1816421', 'CHEMBL3545125', 'GTPL12597', 'FTBQORVNHOIASH-CKYFFXLPSA-N', 'DTXSID001032301', 'AMY11272', 'BCP29010', 'EX-A1736', 's6632', 'AKOS032945006', 'CS-6008', 'DB11825', 'AC-29882', 'AS-73453', 'BM166964', 'HY-12650', 'NS00073364', 'D11203', 'EN300-20087478', 'Aminomethyl)-3-ethyl-bicyclo(3.2.0)hept-3-ene-6-acetic acid', '[(1r,5s,6s)-6-aminomethyl-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid', 'Mirogabalin', 'Mirogabalin', '1138245-13-2']	209.141579	1.7824000000000002	positive	mcedrug	pluskal_fda_drugs_5006_A20_id
ZVXNYZWXUADSRV-UHFFFAOYSA-N	ZVXNYZWXUADSRV	CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1	CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1	OCTENIDINE	"['OCTENIDINE', '71251-02-0', ""1-Octanamine, N,N'-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-"", 'OZE0372S5A', 'N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine', 'Octenidine (INN)', 'OCTENIDINE [INN]', 'Win41464;Win-41464;Win 41464', ""N,N'-(1,1'-(Decane-1,10-diyl)bis(pyridin-1(1H)-yl-4(1H)-ylidene))bis(octan-1-amine)"", 'Octenidina', 'Octenidinum', 'Octenidine [INN:BAN]', 'Octenidinum [INN-Latin]', 'Octenidina [INN-Spanish]', 'N-(1-{10-[4-(octylimino)-1,4-dihydropyridin-1-yl]decyl}-1,4-dihydropyridin-4-ylidene)octan-1-amine', 'UNII-OZE0372S5A', 'Octenidin', 'OCTENIDINE [MI]', ""1,1'-Decamethylebis-(1,4-dihydro-4-(octaimino)pyridin) (IUPAC)"", 'OCTENIDINE [WHO-DD]', 'SCHEMBL124821', 'CHEMBL1199480', 'DTXSID70221427', 'CHEBI:135826', 'HY-B2170', 'AKOS015900152', 'DB12624', 'LAS-41003 COMPONENT OCTENIDINE', 'CS-0020931', 'FT-0630803', 'NS00003983', 'D08289', 'A914602', 'Q27285931', ""N,N'-(1,1'-(decane-1,10-diyl)bis(pyridin-1(1H)-yl-4(1H)-ylidene))dioctan-1-amine"", 'Octenidine dihydrochloride', 'OCTENIDINE HYDROCHLORIDE', '70775-75-6', 'Octenidine HCl', 'Sensidin do', 'Win 41464-2', 'Octenidine hydrochloride [USAN]', 'U84956NU4B', 'LAS189962', 'LAS-189962', 'WIN-41464-2', ""1,1'-(Decane-1,10-diyl)bis(N-octylpyridin-4(1H)-imine) dihydrochloride"", 'N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine;dihydrochloride', 'Octenidine hydrochloride (USAN)', ""1,1'-Decamethylenebis(1,4-dihydro-4-(octylimino)pyridine) dihydrochloride"", ""1-Octanamine, N,N'-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-, dihydrochloride"", ""N,N'-(1,10-Decanediyldi-1(4H)-pyridinyl-4-ylidene)bis(1-octanamine) dihydrochloride"", 'CHEMBL36342', 'OCTENIDINE HCL [INCI]', 'SCHEMBL126065', 'UNII-U84956NU4B', 'HY-B2170A', 'DTXSID90221025', 'Win-414642', 'SMGTYJPMKXNQFY-UHFFFAOYSA-N', 'BCP22785', 'EINECS 274-861-8', 'MFCD01938808', 's5012', 'CCG-270262', 'CS-6224', 'OCTENIDINE DIHYDROCHLORIDE [MI]', 'OCTENIDINE HYDROCHLORIDE [MART.]', 'OCTENIDINE HYDROCHLORIDE [WHO-DD]', 'O0388', 'D05222', 'D86682', 'A847887', 'Q1409243', 'Octenidine (dihydrochloride)', 'OCTENIDINE', 'Octenidine (dihydrochloride)', '70775-75-6']"	550.497448	11.432779999999989	positive	mcedrug	pluskal_fda_drugs_5006_A20_id
AGPKZVBTJJNPAG-WHFBIAKZSA-N	AGPKZVBTJJNPAG	CCC(C)C(N)C(=O)O	CC[C@H](C)[C@H](N)C(=O)O	l-isoleucine	['l-isoleucine', 'Isoleucine', '73-32-5', '(2S,3S)-2-Amino-3-methylpentanoic acid', 'H-Ile-OH', '2S,3S-Isoleucine', '(S)-Isoleucine', '(S,S)-Isoleucine', '2-Amino-3-methylvaleric acid', 'L-(+)-Isoleucine', 'erythro-L-Isoleucine', 'L-Ile', 'ISOLEUCINE, L-', 'alpha-Amino-beta-methylvaleric acid', 'Isoleucine (VAN)', 'Isoleucinum [Latin]', 'Isoleucina [Spanish]', 'Norvaline, 3-methyl-', 'Valeric acid, 2-amino-3-methyl-', 'L-Norvaline, 3-methyl-, erythro-', 'Acetic acid, amino-sec-butyl-', 'ile', 'Pentanoic acid, 2-amino-3-methyl-', 'CCRIS 5229', 'iso-leucine', '(2S,3S)-alpha-Amino-beta-methyl-n-valeric acid', 'NSC 46708', '(2S,3S)-alpha-Amino-beta-merthylvaleric acid', '(S-(R*,R*))-2-Amino-3-methylpentanoic acid', 'FEMA No. 3295', '(2S,3S)-alpha-Amino-beta-merthyl-n-valeric acid', '2-Amino-3-methylpentanoic acid, (S-(R*,R*))-', 'Acetic acid, amino(1-methylpropyl)-, (R*,R*)-', 'MFCD00064222', 'Isoleucine (L-Isoleucine)', '5HX0BYT4E3', 'Pentanoic acid, 2-amino-3-methyl-, (S-(R*,R))-', 'DTXSID2046882', 'FEMA NO. 4675', 'CHEBI:17191', '[S-(R*,R*)]-2-Amino-3-methylpentanoic acid', '2S-Amino-3S-methylpentanoic acid', 'Isoleucine, DL-', 'DL-Allo-isoleucine', 'MFCD00004268', 'NSC-46708', '04Y7590D77', '(2S,3S)-alpha-Amino-beta-methylvaleric acid', 'Pentanoic acid, 2-amino-3-methyl-, (2S,3S)-', 'Isoleucina', 'Isoleucinum', 'DTXCID201323037', 'Isoleucine [USAN:INN]', 'CAS-443-79-8', '(2S,3S)-2-amino-3-methylpentanoate', 'EINECS 200-798-2', 'UNII-5HX0BYT4E3', '(2S,3S)-2-Amino-3-methylpentanoicacid', 'NSC-9958', 'NSC46708', 'L-iso-leucine', 'HSDB 7798', '(L)-Isoleucine', 'L- iso-Leucine', 'Isoleucine [USAN:USP:INN:BAN]', 'UNII-04Y7590D77', 'NCGC00181164-01', 'Isoleucine (USP)', 'NSC 9958', 'EINECS 207-139-8', 'H-Ile', 'Ile-OH', 'L-Isoleucine,(S)', '(+)-L-isoleucine', 'L-[14C]Isoleucine', '(2S,3S)-a-Amino-b-methylvaleric acid', 'L-Isoleucine, 99%', 'ISOLEUCINE [II]', 'ISOLEUCINE [MI]', '(2S,3S)-a-Amino-b-methyl-n-valeric acid', 'AI3-18474', 'L-Isoleucine (JP17)', 'ISOLEUCINE [INN]', '(2S,3S)-2-amino-3-methyl-Pentanoic acid', 'ISOLEUCINE [HSDB]', 'ISOLEUCINE [INCI]', 'ISOLEUCINE [USAN]', 'ISOLEUCINE DL-FORM', '2-Amino-3-methylvalerate', 'ISOLEUCINE [VANDF]', 'Isoleucine, L- (8CI)', 'bmse000041', 'bmse000866', 'bmse000884', '2-amino-3-methylpentanoate', 'ISOLEUCINE [MART.]', 'L-Isoleucine (H-lle-OH)', 'L-ISOLEUCINE [FCC]', 'L-ISOLEUCINE [JAN]', 'SCHEMBL8869', 'DL-ISOLEUCINE [FCC]', 'ISOLEUCINE [WHO-DD]', 'sec-C4H9CH(NH2)COOH', 'DL-ISOLEUCINE [FHFI]', 'L-Isoleucine (H-L-Ile-OH)', 'L-ISOLEUCINE [USP-RS]', 'GTPL3311', 'CHEMBL1233584', 'DTXSID1047441', 'ISOLEUCINE DL-FORM [MI]', 'L-Isoleucine: D-allo-isoleucine', 'BDBM18140', 'Norvaline, 3-methyl-, erythro-', 'ISOLEUCINE [EP MONOGRAPH]', 'ISOLEUCINE [USP MONOGRAPH]', 'L-Isoleucine, 99%, FCC, FG', 'Pharmakon1600-01301004', '(2S,3S)-a-Amino-b-methylvalerate', 'HY-N0771', 'Tox21_112765', 'LMFA01100047', 'NSC760109', 's3752', 'L-Isoleucine, Vetec(TM), 98.5%', 'AKOS015842027', 'Tox21_112765_1', '(2S,3S)-a-Amino-b-methyl-n-valerate', 'AM81842', 'CCG-266114', 'CS-W018502', 'DB00167', 'FD20022', 'NSC-760109', '(2S,3S)-2-amino-3-methyl-Pentanoate', 'VALINE IMPURITY B [EP IMPURITY]', '(2S,3S)-alph-Amino-beta-methylvalerate', 'LEUCINE IMPURITY A [EP IMPURITY]', 'NCGC00274084-01', '(2S,3S)-alpha-Amino-beta-methylvalerate', 'AC-34995', 'AS-11616', 'BP-20357', '(2S,3S)-alpha-Amino-beta-merthylvalerate', '[S-(R*,R*)]-2-Amino-3-methylpentanoate', 'L-Isoleucine, BioUltra, >=99.5% (NT)', '(2S,3S)-alph-Amino-beta-methylvaleric acid', '(2S,3S)-alpha-Amino-beta-methyl-n-valerate', 'I0181', 'NS00009745', '(2S,3S)-alpha-Amino-beta-merthyl-n-valerate', 'EN300-52623', 'L-Isoleucine, SAJ special grade, >=99.0%', '(+/-)-erythro-2-Amino-3-methylpentanoic acid', 'C00407', 'D00065', 'L-Isoleucine, reagent grade, >=98% (HPLC)', 'M03002', 'L-Isoleucine, Vetec(TM) reagent grade, >=98%', 'L-Isoleucine, Cell Culture Reagent (H-L-Ile-OH)', 'Q484940', 'Q-201311', '(2S,3S)-.alpha.-Amino-.beta.-methyl-n-valeric acid', '.alpha.-Amino-.beta.-methylvaleric acid, (2S,3S)-', 'Pentanoic acid, 2-amino-3-methyl-, [S-(R*,R*)]-', 'F8880-9085', 'Z756427442', 'Isoleucine, European Pharmacopoeia (EP) Reference Standard', 'L-Isoleucine, certified reference material, TraceCERT(R)', 'E46116A2-987C-4709-9E80-A64DA838D5A1', 'L-Isoleucine, United States Pharmacopeia (USP) Reference Standard', 'L-Isoleucine, Pharmaceutical Secondary Standard; Certified Reference Material', '(S,S)-2-amino-3-methyl-pentanoicacid;(s,s)-isoleucine;[S-(R*,R*)]-2-Amino-3-methylpentanoic acid', '1160211-67-5', 'L-Isoleucine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'l-isoleucine', 'L-Isoleucine', '73-32-5']	131.094629	0.4443999999999999	positive	mcedrug	pluskal_fda_drugs_5006_A20_id
HZSAJDVWZRBGIF-UHFFFAOYSA-O	HZSAJDVWZRBGIF	Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1	Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1	thiamine monophosphate	['thiamine monophosphate', 'thiamin phosphate', 'Thiamine phosphate', '10023-48-0', 'thiamin monophosphate', 'ThMP', 'Phosphothiaminum', 'Tiamina monofosfato', '3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium', 'CHEBI:9533', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium', 'TPS', 'NCGC00164500-01', 'Aneurine monophosphate', 'Thiamin dihydrogenphosphate', 'bmse000699', 'SCHEMBL94444', 'Aneurin-monophosphorsaeureester', 'C12H18N4O4PS', 'GTPL4580', 'CHEMBL1236378', 'DTXSID6048389', 'BDBM92961', 'HZSAJDVWZRBGIF-UHFFFAOYSA-O', 'AKOS030242384', 'NCGC00164500-02', 'NS00022956', 'C01081', 'Q60998707', '273724-21-3', 'Thiamine monophosphate chloride dihydrate', 'Sineurina', 'Thiamine monophosphate dihydrate', 'THIAMINE MONOPHOSPHATE CHLORIDE*DIHYDRAT E', 'Monophosphothiamine dihydrate', 'J75F6GA5EP', 'Aneurine monophosphate chloride', 'Thiamine monophosphate (chloride) (dihydrate)', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium chloride dihydrate', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-thiazolium chloride dihydrate', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, dihydrate', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, hydrate (1:1:2)', 'UNII-J75F6GA5EP', 'DTXSID501036039', 'Thiaminemonophosphatechloridedihydrate', 'MFCD00063473', 'MFCD00150731', 'AKOS040758630', 'Thiamine monophosphate chloride dihydrat', 'Thiamine monophosphate chloride (dihydrate)', 'G12404', 'J-016750', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyldihydrogenphosphate;chloride;dihydrate', 'thiamine monophosphate', 'Thiamine monophosphate (chloride) (dihydrate)', '273724-21-3']	345.078089	0.1252899999999999	positive	mcedrug	pluskal_fda_drugs_5006_A20_id
JZRWCGZRTZMZEH-UHFFFAOYSA-N	JZRWCGZRTZMZEH	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	thiamine	['thiamine', 'thiamin', 'vitamin B1', 'Aneurin', 'Antiberiberi factor', 'Thiamine ion', 'thiaminium', 'Betaxin', '70-16-6', 'thiamine(1+)', 'Biamine', 'thiamine(1+) ion', 'CHEBI:18385', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'Thiamine (Vit B1)', '3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM', '4ABT0J945J', 'VIB', 'THD', 'Thiaminum (INN-Latin)', 'Tiamina (INN-Spanish)', 'UNII-X66NSO3N35', 'CCRIS 5823', 'HSDB 220', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium', 'DTXSID2023648', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-', '[3H]thiamine', '[3H]-thiamine', 'Vitamin B 1', 'NSC36226', '[3H]vitamin B1', 'EINECS 200-425-3', 'vitaminum b1', '1sbr', '3rlb', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium', 'ThOH', 'Vit B1', 'Thiamine HCL 100 mg', 'Prestwick0_000631', 'Prestwick1_000631', 'Prestwick2_000631', 'Prestwick3_000631', 'bmse000274', 'TimTec1_000613', 'CHEMBL1547', 'THIAMIN; VITAMIN B1', 'UNII-4ABT0J945J', 'SCHEMBL10075', 'BSPBio_000622', 'SPBio_002841', 'BPBio1_000686', 'DTXCID903648', 'GTPL4628', 'GTPL4629', 'SCHEMBL22129283', 'A11DA01', 'DTXSID50220251', 'JZRWCGZRTZMZEH-UHFFFAOYSA-N', 'BDBM50373877', 'AKOS000668650', 'DB00152', '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol', '3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'SMP1_000084', 'NCGC00017013-05', 'NCGC00017013-06', 'NCGC00188957-01', 'NCGC00188957-02', 'NS00002759', 'C00378', 'Q83187', '2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl)ethanol', '59-43-8', 'Thiamine chloride', 'Thiamine monochloride', 'Aneurine', 'Vitaneurin', 'Bethiamin', 'Oryzanin', 'Beivon', 'Apatate drape', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride', 'Thiacoat', 'Thiaminum', 'Tiamina', 'Betabion', 'thiamine(1+) chloride', 'Vitamin b-1', 'Thiaminum [INN-Latin]', 'Tiamina [INN-Spanish]', 'X66NSO3N35', 'CHEBI:33283', 'Thiamine (INN)', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride', 'Oryzanine', 'THIAMINE [INN]', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'Thiamine, chloride', 'B-Amin', 'Thiamine [INN:BAN]', '3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride', 'Thiamine hydrochloride;3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2- hydroxyethyl)-4-methylthiazolium chloride;3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride', 'Oryzenin', 'Vitamin B1 (TN)', 'Vitamin B1 ,(S)', 'THIAMINE [HSDB]', 'THIAMINE [MI]', 'THIAMINE [VANDF]', 'THIAMINE [WHO-DD]', '3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydrox yethyl)-4-methylthiazolium chloride', 'CHEMBL1588', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-chloride', 'SCHEMBL10074', 'VITAMIN B1 [VANDF]', 'MLS001304099', 'THIAMINE [ORANGE BOOK]', 'VITAMIN B1 [GREEN BOOK]', 'HMS2233P06', 'HMS3372N17', 'HY-A0100', 'MFCD00044586', 'AKOS015960561', 'CS-7793', 'AC-11683', 'AS-15935', 'SMR000718788', 'NS00099891', 'D08580', 'EN300-257540', 'A832318', 'W-105322', 'Q27115611', 'Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-chloride', '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol chloride;Vitamin B1', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride (1:1)', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride (1:1)', 'thiamine', 'Thiamine monochloride', '59-43-8']	265.111759	0.00829	positive	mcedrug	pluskal_fda_drugs_5006_A20_id
COLNVLDHVKWLRT-QMMMGPOBSA-N	COLNVLDHVKWLRT	NC(Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)O	L-phenylalanine	['L-phenylalanine', 'phenylalanine', '63-91-2', '3-Phenyl-L-alanine', '(S)-2-Amino-3-phenylpropanoic acid', '(2S)-2-amino-3-phenylpropanoic acid', '(S)-Phenylalanine', '(L)-Phenylalanine', '3-Phenylalanine', '(S)-2-Amino-3-phenylpropionic acid', 'beta-Phenyl-L-alanine', 'Antibiotic FN 1636', 'H-Phe-OH', 'L-Alanine, phenyl-', 'Alanine, 3-phenyl-', 'L-Antibiotic FN 1636', 'fenilalanina', 'Phenylalaninum', '(S)-alpha-Amino-beta-phenylpropionic acid', 'L-Alanine, 3-phenyl-', '(S)-(-)-Phenylalanine', 'FEMA No. 3585', 'Phenylalanine (VAN)', 'beta-Phenylalnine, (-)-', 'Fenilalanina [Spanish]', 'Phenylalaninum [Latin]', '(S)-alpha-Aminohydrocinnamic acid', 'Alanine, phenyl-, L-', 'endophenyl', 'phenylalanin', '(S)-alpha-Amino-benzenepropanoic acid', 'Phenylalanine, L-', 'HSDB 1825', 'Hydrocinnamic acid, alpha-amino-', 'phe', '2-Amino-3-phenylpropionic acid, L-', 'NSC 79477', 'Phenylalamine', 'Phenylalanine [USAN:INN:JAN]', 'alpha-Aminohydrocinnamic acid, L-', 'alpha-Amino-beta-phenylpropionic acid, L-', 'Benzenepropanoic acid, alpha-amino-, (S)-', 'EINECS 200-568-1', 'alpha-Aminohydrocinnamic acid', '(-)-phenylalanine', 'L-Phe', 'laevo-phenyl alanine', 'UNII-47E5O17Y3R', 'CCRIS 4254', 'L-PHENYLALININE', 'CHEBI:17295', '47E5O17Y3R', '(-)-beta-Phenylalanine', 'MFCD00064227', 'NSC-79477', '67675-33-6', 'CHEMBL301523', 'DTXSID4040763', 'Phenylalanine [USAN:USP:INN:JAN]', 'Phenylalaninum (Latin)', 'PHENYLALANINE (II)', 'PHENYLALANINE [II]', '2S-alpha-phenylalanine', 'PHENYLALANINE (MART.)', 'PHENYLALANINE [MART.]', 'Phenylalanine (L-Phenylalanine)', 'Alanine, phenyl-', 'PHENYLALANINE (EP MONOGRAPH)', 'PHENYLALANINE [EP MONOGRAPH]', 'Phenylalanine (USAN:USP:INN:JAN)', 'PHENYLALANINE (USP MONOGRAPH)', 'PHENYLALANINE [USP MONOGRAPH]', '.beta.-Phenylalanine', 'Phenyl-.alpha.-alanine', 'L-.beta.-Phenylalanine', '.beta.-Phenyl-L-alanine', '(-)-.beta.-Phenylalanine', '.alpha.-Aminohydrocinnamic acid', '.beta.-Phenyl-.alpha.-alanine', 'Phenylalanine (USP/INN)', 'L-phenylaniline', 'Hydrocinnamic acid, .alpha.-amino-', '1-phenylalanine', '.beta.-Phenyl-.alpha.-alanine, l-', 'L-phenyl Alanine', 'PheOH', '1usi', 'NCI9959', '.alpha.-Amino-.beta.-phenylpropionic acid', 'Phenylalanine1532', 'racemic phenylalanine', 'Phenylalanine Phenolic', '1f2p', 'alpha-Aminohydrocinnamate', 'L-Phenylalanine, 99%', 'beta-Phenyl-alpha-alanine', 'L-Phenylalanine (JP17)', 'PHENYLALANINE [MI]', 'bmse000045', 'bmse000900', 'bmse000921', 'bmse001016', 'PHENYLALANINE [INN]', 'SCHEMBL8119', 'NCIStruc1_000204', 'NCIStruc2_000248', 'PHENYLALANINE [HSDB]', 'PHENYLALANINE [INCI]', 'PHENYLALANINE [USAN]', 'PHENYLALANINE [VANDF]', '(S)-alpha-Aminohydrocinnamate', 'L-Phenylalanine (H-Phe-OH)', 'L-PHENYLALANINE [FCC]', 'L-PHENYLALANINE [JAN]', 'L-2-Amino-3-phenylpropionate', 'L-PHENYLALANINE [FHFI]', 'L-Phenylalanine, 99%, FCC', 'PHENYLALANINE [WHO-DD]', 'GTPL3313', '(S)-alpha-Aminobenzenepropanoate', 'DTXCID2020763', '(S)-2-amino-3-phenylpropanoate', 'BDBM18073', '(S)-2-Amino-3-phenylpropionate', '1F9436B3-8B0D-4AC6-A004-4249B0BDA436', 'L-PHENYLALANINE [USP-RS]', 'L-Phenylalanine non-animal source', '(S)-alpha-Amino-benzenepropanoate', 'L-2-Amino-3-phenylpropionic acid', '30394-07-1', 'HY-N0215', 'L-2-amino-3-phenyl-propionic acid', '(S)-alpha-Aminobenzenepropanoic acid', 'AC8117', 'CCG-37572', 'NCGC00013103', 'L-[2,3,4,5,6-3H]phenylalanine', '(S)-alpha-Amino-beta-phenylpropionate', 'AKOS010373257', 'AKOS015853585', '(S)-.alpha.-Aminobenzenepropanoic acid', 'DB00120', 'L-Phenylalanine, Vetec(TM), 98.5%', 'L-Phenylalanine, reagent grade, >=98%', 'LEUCINE IMPURITY C [EP IMPURITY]', 'NCGC00013103-02', 'NCGC00013103-03', 'NCGC00013103-04', 'NCGC00013103-05', 'NCGC00095047-01', 'NCGC00095047-02', 'NCGC00095047-03', 'NCGC00095047-04', 'AC-22417', 'AS-14129', 'BP-20538', 'TYROSINE IMPURITY A [EP IMPURITY]', 'IS_PHENYLALANINE-2,3,4,5,6-D5', 'L-Phenylalanine, 99%, natural, FCC, FG', 'AM20060774', 'NATEGLINIDE IMPURITY D [EP IMPURITY]', 'NS00068215', 'P0134', 'Benzenepropanoic acid, .alpha.-amino-, (S)-', 'EN300-52626', 'L-Phenylalanine, BioUltra, >=99.0% (NT)', 'A20654', 'C00079', 'D00021', 'M02961', 'L-Phenylalanine, SAJ special grade, >=99.0%', 'Q170545', 'L-.ALPHA.-AMINO-.BETA.-PHENYLPROPIONIC ACID', 'L-Phenylalanine, Vetec(TM) reagent grade, >=98%', 'Q-201326', 'L-Phenylalanine, Cell Culture Reagent (H-L-Phe-OH)', 'LYSINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]', 'F0001-2360', 'Z756430566', 'L-Phenylalanine, certified reference material, TraceCERT(R)', 'Phenylalanine, European Pharmacopoeia (EP) Reference Standard', '3-(2-AMINOETHYL)-1,3-THIAZOLIDINE-2,4-DIONEHYDROCHLORIDE', 'L-Phenylalanine, United States Pharmacopeia (USP) Reference Standard', 'L(-)-phenylalanine; Beta-phenylalanine;Dl-2-amino-3-phenylpropanoic acid;', 'L-Phenylalanine, analytical standard, for Nitrogen Determination According to Kjeldahl Method', 'L-Phenylalanine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Phenylalanine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-phenylalanine', 'L-Phenylalanine', '63-91-2']	165.078979	0.58629	positive	mcedrug	pluskal_fda_drugs_5006_A20_id
BSSIRFLGSWHWDE-QQTPXBLCSA-N	BSSIRFLGSWHWDE	CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)C(C)O	CCC(C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(=O)(=O)O)NC1=O)[C@@H](C)O	Colistin methanesulfonate (sodium salt)	['Colistin methanesulfonate (sodium salt)', '8068-28-8', 'Colistin methanesulfonate (sodium salt)', 'Colistin methanesulfonate (sodium salt)', '8068-28-8']	1638.627902	-8.060399999999971	missing	mcedrug	pluskal_fda_drugs_5006_A21_id
DCXYFEDJOCDNAF-REOHCLBHSA-N	DCXYFEDJOCDNAF	NC(=O)CC(N)C(=O)O	NC(=O)C[C@H](N)C(=O)O	L-asparagine	['L-asparagine', 'asparagine', '70-47-3', 'altheine', '(S)-asparagine', 'Aspartamic acid', 'H-Asn-OH', 'agedoite', 'Asparamide', 'Crystal VI', 'asparagine acid', '(S)-2,4-diamino-4-oxobutanoic acid', '(-)-asparagine', '2-Aminosuccinamic acid', 'alpha-aminosuccinamic acid', 'Asparagine, L-', 'L-Asparagine anhydrous', 'L-Aspartamine', 'L-2,4-diamino-4-oxobutanoic acid', 'aspartic acid beta-amide', 'Asparagine anhydrous', 'ASN', 'L-asparatamine', '(2S)-2-amino-3-carbamoylpropanoic acid', 'L-b-Asparagine', 'Asparagine (VAN)', 'Aspartic acid amide', '2-aminosuccinamic acid, L-', 'butanoic acid, 2,4-diamino-4-oxo-, (S)-', '(2S)-2,4-diamino-4-oxobutanoic acid', 'L-2-aminosuccinamic acid', 'L-Asparagin', '7NG0A2TUHQ', 'L-beta-Asparagine (VAN)', 'L-aspartic acid beta-amide', 'L-beta-asparagine', 'NSC 82391', 'L-Asn', '5Z33R5TKO7', '2,4-diamino-4-oxobutanoic acid, (S)-', 'CHEBI:17196', 'HSDB 7425', 'EINECS 200-735-9', 'MFCD00064401', 'NSC-82391', '(S)-2-amino-3-carbamoylpropanoic acid', 'UNII-5Z33R5TKO7', 'Nor Benzphetamine Hydrochloride', 'DTXSID10883220', 'Aminoplasmal', 'Normofundin', 'Nutrifundin', 'Thomaeamin', '(S)-2-Aminosuccinic acid 4-amide', 'asparagin', 'asparagina', 'L-Asparagin-1-wasser', 'Hasp', 'UNII-2PD79VF521', 'ASPARAGINE ANHYDROUS (USP-RS)', 'ASPARAGINE ANHYDROUS [USP-RS]', 'L-(+)-Asparagine', 'L-.beta.-Asparagine', 'Aspartic acid b-amide', 'a-Aminosuccinamic acid', 'NSC 760099', 'CHEBI:22653', 'aspargine', 'Aspartamate', '(-)-Asparagine; Asn; Asparamide', 'L-?Asparagine', 'a-Aminosuccinamate', '2-Aminosuccinamate', 'anhydrous,98%', 'Asn-OH', 'alpha-Aminosuccinamate', '4-imino-L-homoserine', 'alpha Amminosuccinamate', 'L-Asparagine (9CI)', 'H-Asn-OH H', 'ASPARAGINE [MI]', 'Aspartic acid beta amide', 'N-Lauryl-N-methyltaurine', 'ASPARAGINE [HSDB]', 'ASPARAGINE [INCI]', 'ASN NH3+ COOH', 'alpha Amminosuccinamic acid', 'Asparagine, L- (8CI)', 'bmse000030', 'bmse000912', 'Aspartic acid .beta. amide', 'L-ASPARAGINE [FCC]', 'L-Asparagine (H-Asn-OH)', 'ASPARAGINE [WHO-DD]', '.alpha.-Aminosuccinamic acid', 'L-(+)-Asparagine anhydrous', 'CHEMBL58832', 'ASPARAGINE (L) HYDRATE', '(-)-Asparagine;Asn;Asparamide', 'GTPL4533', 'p-aminosalicylicacidmagnesiumsalt', 'SCHEMBL3126352', 'L-2,4-Diamino-4-oxobutanoate', 'US9138393, L-Asparigine', 'US9144538, L-Asparigine', 'BDBM181137', 'DTXCID901022769', 'Pharmakon1600-01301002', '(S)-2,4-Diamino-4-oxobutanoate', 'L-Asparagine, >=98% (HPLC)', 'HY-N0667', 'STR07164', 'B2,4-(S)-diamino-4-oxo-utanoate', 'NSC760099', 's5571', 'AKOS006239067', 'AC-4657', 'AM81554', 'CCG-266117', 'DB00174', 'NSC-760099', 'B2,4-(S)-diamino-4-oxo-utanoic acid', 'NCGC00344576-01', 'BP-23453', 'A0542', 'CS-0009702', 'NS00002372', 'EN300-67209', 'L-Asparagine, Vetec(TM) reagent grade, 98%', 'A-9031', 'C00152', 'M02998', 'A937078', 'Q29519883', 'F1905-7151', 'Nor Benzphetamine Hydrochloride (1.0mg/ml in Methanol)', 'Z1066276474', '3C28F6A9-E581-4255-ACCF-F75597AB288F', 'L-Asparagine, certified reference material, TraceCERT(R)', 'Asparagine anhydrous, United States Pharmacopeia (USP) Reference Standard', 'L-Asparagine, BioReagent, suitable for cell culture, suitable for insect cell culture', 'L-asparagine', 'L-Asparagine', '70-47-3']	132.053492	-1.7263000000000002	both	mcedrug	pluskal_fda_drugs_5006_A21_id
TZBDEVBNMSLVKT-UHFFFAOYSA-N	TZBDEVBNMSLVKT	O=C1C2CC3CC1CC(O)(C3)C2	O=C1C2CC3CC1CC(O)(C3)C2	Idramantone	['Idramantone', '5-Hydroxyadamantan-2-one', '20098-14-0', '5-Hydroxy-2-adamantanone', 'Kemantane', 'kemantan', 'Idramantone [INN]', 'NSC-760375', 'DTXSID8046581', 'CHEBI:48581', 'Tricyclo[3.3.1.13,7]decanone, 5-hydroxy-', 'Tricyclo[3.3.1.13,7]decan-2-one, 5-hydroxy-', '7J4759Y5J1', '5-hydroxytricyclo[3.3.1.1(3,7)]decanone', '5-Hydroxy-2-adamantone', '5-Hydroxy-adamantan-2-one', 'Tricyclo(3.3.1.13,7)decanone, 5-hydroxy-', 'Kemantane;5-Hydroxy-2-adamantanone', 'UNII-7J4759Y5J1', 'NCGC00166261-01', '4-oxo-1-adamantanol', '4-oxoadamantan-1-ol', '5-hydroxy adamantanone', 'Adamantan-4-on-1-ol', '5-hydroxy-2-admantanone', '5-Hydroxyadmantan-2-one', '1-hydroxy-4-adamantanone', '5-hydroxyadamantane-2-on', '1-hydroxyadamantane-4-one', '5-hydroxy -2-adamantanone', 'Oprea1_254797', 'SCHEMBL61676', 'CHEMBL2105062', 'DTXCID6026581', 'SCHEMBL19309631', 'HMS3264D04', 'HMS3885P06', 'Idramantone, 20098-14-0,', 'Pharmakon1600-01506164', 'HY-B1044', '1-Bromo-4-methoxyphenazine 5-oxide', 'Tox21_112380', 'NSC760375', 's4529', 'AKOS001031795', 'AKOS016038251', 'AM84690', 'CCG-213971', 'CS-4565', 'NSC 760375', 'PB41721', 'AC-24311', 'AS-12160', 'SY032209', 'CAS-20098-14-0', '4-Bromo-10-oxido-1-phenazinyl methyl ether', 'BB 0237254', 'FT-0659076', 'H0962', 'NS00125561', 'EN300-54117', '5-hydroxytricyclo[3.3.1.13,7 ]decan-2-one', 'A15355', 'AB01563368_01', 'AE-641/20320060', 'SR-01000944271', 'SR-01000944271-1', 'Q27104617', 'Z56782275', '(1R,3S)-5-hydroxyadamantan-2-one;5-HYDROXY-2-ADAMANTANONE', 'TRICYCLO(3.3.1.SUP(13,7))DECAN-2-ONE, 5-HYDROXY-', 'Idramantone', 'Idramantone', '20098-14-0']	166.09938	1.1265	missing	mcedrug	pluskal_fda_drugs_5006_A21_id
QNRRHYPPQFELSF-CNYIRLTGSA-N	QNRRHYPPQFELSF	COC(C(O)CO)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O	CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO	Laninamivir	['Laninamivir', '203120-17-6', 'R-125489', 'Laninamivir (CS-8958)', '(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid', 'D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-7-O-methyl-', 'B408IW3GL5', 'Laninamivir (INN)', '(2R,3R,4S)-3-acetamido-2-((1R,2R)-2,3-dihydroxy-1-methoxypropyl)-4-guanidino-3,4-dihydro-2H-pyran-6-carboxylic acid', 'LANINAMIVIR [INN]', 'R 125489', '(4S,5R,6R)-5-acetamido-4-carbamimidamido-6-((1R,2R)-3-hydroxy-2-methoxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid', 'Laninamivir [INN:JAN]', 'UNII-B408IW3GL5', 'LANI', 'LANINAMIVIR [MI]', 'LANINAMIVIR [MART.]', 'LANINAMIVIR [WHO-DD]', 'CHEMBL466246', 'SCHEMBL12284832', 'DTXSID60942457', 'CHEBI:177801', 'BCPP000190', 'GLXC-15033', 'BCP27633', 'EX-A4019', 'BDBM50009296', 'AKOS015850995', 'AKOS032947260', 'BCP9000836', 'DB12791', '(2R,3R,4S)-3-acetamido-2-[(1R,2R)-2,3-dihydroxy-1-methoxy-propyl]-4-guanidino-3,4-dihydro-2H-pyran-6-carboxylic acid', '(4S,5R,6R)-5-Acetamido-4-guanidino-6-((1R,2R)-2,3-dihydroxy-1-methoxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', '5-(Acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-Non-2-enonic Acid', 'AC-36457', 'HY-14818', 'MS-25321', 'CS-0003575', 'NS00069718', 'C21557', 'D09410', 'A814430', 'Q6487096', 'R 125489R 125489', '(4S,5R,6R)-5-Acetamido-4-guanidino-6- ((1R,2R)-2,3-dihydroxy-1-methoxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic Acid', '5-Acetylamino-4-(diaminomethyl-amino)-6-(2,3-dihydroxy-1-methoxy-propyl)-5,6-dihydro-4H-pyran-2-carboxylic acid', 'Laninamivir', 'Laninamivir', '203120-17-6']	346.148849	-3.131399999999996	both	mcedrug	pluskal_fda_drugs_5006_A21_id
PUUSSSIBPPTKTP-UHFFFAOYSA-N	PUUSSSIBPPTKTP	NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O	Neridronic acid	['Neridronic acid', 'Neridronate', '79778-41-9', 'Nerixia', 'Neridronic acid [INN]', 'AHHexBP', '(6-amino-1-hydroxy-1-phosphonohexyl)phosphonic acid', '(6-Amino-1-hydroxyhexylidene)diphosphonic acid', '6-Amino-1-hydroxyhexylidene bisphosphonic acid', 'NERIDRONATE SODIUM HYDRATE', 'CHEMBL55214', '8U27U3RIN4', '79778-41-9 (free acid)', 'MFCD00866995', '6-amino-1-hydroxyhexane-1,1-diyldiphosphonic acid', '(6-Azanyl-1-Oxidanyl-1-Phosphono-Hexyl)phosphonic Acid', 'Acido neridronico', 'Acide neridronique', '(6-Amino-1-hydroxyhexane-1,1-diyl)diphosphonic acid', 'Acidum neridronicum', 'Acide neridronique [INN-French]', 'Acido neridronico [INN-Spanish]', 'Acidum neridronicum [INN-Latin]', 'UNII-8U27U3RIN4', 'neridronic-acid', '(6-amino-1-hydroxy-1-phosphono-hexyl)phosphonic acid', 'NRD', '6-Amino-1-hydroxyhexane-1,1-diphosphonate', 'SCHEMBL87499', 'NERIDRONIC ACID [MI]', 'Phosphonic acid, (6-amino-1-hydroxyhexylidene)bis-', 'NERIDRONIC ACID [MART.]', 'DTXSID40868545', 'NERIDRONIC ACID [WHO-DD]', 'CHEBI:135145', 'PUUSSSIBPPTKTP-UHFFFAOYSA-N', 'BCP23891', 'BDBM50098383', 'Neridronate, >=97% (NMR), solid', 'AKOS024462874', 'DB11620', '6-aminohexane-1-hydroxy-1,1-bisphosphonate', 'HY-119443', '6-Hydroxy-6,6-bis-phosphono-hexyl-ammonium', 'CS-0068386', 'NS00068783', 'A935873', 'SR-01000945018', 'Q1651770', 'SR-01000945018-1', 'W-203821', '(6-Amino-1-hydroxy-1-phosphono-hexyl)-phosphonic acid', '(6-Amino-1-hydroxyhexane-1,1-diyl)bis(phosphonic acid)', 'Neridronic acid', 'Neridronate', '79778-41-9']	277.048025	-0.4930000000000001	both	mcedrug	pluskal_fda_drugs_5006_A21_id
FASDKYOPVNHBLU-ZETCQYMHSA-N	FASDKYOPVNHBLU	CCCNC1CCc2c(C1)sc(N)n2	CCCN[C@H]1CCc2c(C1)sc(N)n2	pramipexole	"['pramipexole', '104632-26-0', '(-)-Pramipexole', 'Pramipexol', 'Mirapexin', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine', '(S)-Pramipexole', 'Sifrol', 'Pramipexolum', 'SUD919CL2Y', 'Mirapex', 'U-98528E', 'Oprymea', 'Pramipexolum [Latin]', 'SND 919', '(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole', '(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'SUD 919CL2Y', 'SUD-919CL2Y', 'UNII-83619PEU5T', 'CHEBI:8356', 'SND-919', 'DTXSID6023496', '83619PEU5T', 'NSC-760426', 'PRAMIPEXOLE HCl', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-', 'CHEMBL301265', 'DTXCID203496', 'HSDB 8253', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (S)-', 'EC 600-593-1', '(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', 'Pramipexolum (Latin)', 'NSC 760426', 'PRAMIPEXOLE HYDROCHLORIDE', 'NCGC00167441-01', '(s)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole', 'Pramipexol [Spanish]', 'SND-919CL2Y', '556801-24-2', 'SMR000449298', 'CAS-104632-26-0', 'SR-01000763219', 'Pramipexole (USAN/INN)', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine', '2-amino-4,5,6,7-tetrahydro-6-propylaminobenzothiazole', 'Pramipexole [USAN:INN:BAN]', 'MFCD00869076', '(-) Pramipexole', 'Pramipexole (Mirapex)', 'Spectrum_001838', '111GE001', 'SpecPlus_000820', 'PRAMIPEXOLE [MI]', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6S)-', 'Spectrum5_001453', 'PRAMIPEXOLE [INN]', 'PRAMIPEXOLE [USAN]', 'PRAMIPEXOLE [VANDF]', 'SCHEMBL35376', 'GTPL953', 'KBioSS_002343', 'PRAMIPEXOLE [WHO-DD]', 'MLS000758250', 'MLS001423952', 'BIDD:GT0250', 'DivK1c_006916', 'KBio1_001860', 'KBio2_002340', 'KBio2_004908', 'KBio2_007476', '4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', 'CTC-501', 'N04BC05', 'FASDKYOPVNHBLU-ZETCQYMHSA-N', '(s)-4,5,6,7-tetrahydro-n6-propyl-2,6-benzothiazolediamine', 'HMS2051A21', 'HMS2090C15', 'HMS2232B03', 'HMS3884L19', '(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole', 'AMY10837', 'HY-B0410', 'Tox21_112445', 'BDBM50116766', 'CX1349', 's2460', 'AKOS016843188', 'Tox21_112445_1', 'CCG-100823', 'DB00413', 'NC00073', 'NCGC00167441-02', 'NCGC00167441-03', 'NCGC00167441-10', 'DS-14807', 'NS00098767', 'P2879', 'SW197453-4', 'D05575', 'EN300-150086', 'AB00053772-12', 'AB00053772-13', 'AB00053772_14', 'AB00053772_16', 'A801025', 'A901248', 'Q421304', 'J-001211', 'SR-01000763219-5', 'SR-01000763219-6', '(6S)-4,5,6,7-tetrahydro-N6-propyl-2,6-benzothiazole-diamine', ""(6S)-N'-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine"", '(s)-(-)-2-amino-6-n-propylamino-4,5,6,7-tetrahydrobenzothiazole', '(S)-N 6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', '(S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine', ""N'-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine; (S)-2-Amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole;(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine"", 'Pramipexole dihydrochloride', '104632-25-9', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine dihydrochloride', 'Mirapex ER', '(S)-Pramipexole Dihydrochloride', 'Pramipexole (dihydrochloride)', 'UNII-4R2HD0M28N', '4R2HD0M28N', 'CHEBI:51148', 'DTXSID90146623', 'Pramipexole Dihydrochloride Anhydrous', 'BI-Sifrol', 'ANHYDROUS PRAMIPEXOLE HYDROCHLORIDE', 'Pramipexole dihydrochloride [USAN]', '(S)-2-amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole dihydrochloride', '(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride', '(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (6S)-', '2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (S)-', 'hydron;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dichloride', '2,6-BENZOTHIAZOLEDIAMINE, 4,5,6,7-TETRAHYDRO-N6-PROPYL-, HYDROCHLORIDE (1:2), (6S)-', 'Pramipexole Hydrochloride Monohydrate', 'MFCD00876894', 'pramipexole hydrochloride anhydrous', 'PRAMIPEXOLE HYDROCHLORIDE (MART.)', 'MirapexER', 'PRAMIPEXOLE DIHYDROCHLORIDE (USP MONOGRAPH)', 'Mirapex LA', 'PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE (USP-RS)', 'PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE (EP MONOGRAPH)', 'PRAMIPEXOLE 2HCL', 'SCHEMBL42113', 'C10H17N3S.2HCl', 'SND-919Y', 'CHEMBL3143955', 'DTXCID1069114', 'QMNWXHSYPXQFSK-KLXURFKVSA-N', 'AMY13638', 'FD7210', 'HB1933', 's5066', 'AKOS005145770', 'AKOS015844953', 'AC-1040', 'CCG-220987', 'CCG-222342', 'CS-0890', 'GS-3583', 'KS-5081', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]-thiazole-2,6-diamine dihydrochloride', '112GI018', 'HY-17355', 'Pramipexole DihydrochlorideExtended-Release', 'PRAMIPEXOLE DIHYDROCHLORIDE [WHO-DD]', 'P2073', 'EN300-18567956', 'PRAMIPEXOLE DIHYDROCHLORIDE ANHYDROUS [MI]', 'J-001210', 'J-524051', 'Pramipexole dihydrochloride, >98% (HPLC), powder', 'Q27122451', '(S)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine 2HCl', '(S)-N6-Propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine Dihydrochloride', '(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride', '(S)-2-Amino-4,5,6,7-tetrahydro-6-(p ropylamino)benzothiazole dihydrochloride', 'pramipexole', 'Pramipexole (dihydrochloride)', '104632-25-9']"	211.114319	1.09217	positive	mcedrug	pluskal_fda_drugs_5006_A21_id
VJYKVCURWJGLPG-IQZGDKDPSA-N	VJYKVCURWJGLPG	CN(C)c1c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1	CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1	Omadacycline	['Omadacycline', 'Amadacycline', '389139-89-3', 'nuzyra', 'PTK 0796', 'Omadacycline [USAN]', 'PTK-0796', 'PTK 0796;Amadacycline', 'BAY 73-6944', '090IP5RV8F', '389139-89-3 (free base)', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', 'Omadacycline (USAN)', '(4S,4aS,5aR,12aS)-4,7-bis(Dimethylamino)-9-(((2,2-dimethylpropyl)amino)methyl)- 3,10,12,12a- tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2- carboxamide', 'Omadacycline [USAN:INN]', 'UNII-090IP5RV8F', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[(2,2-dimethylpropyl)amino]methyl]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'MK-2764', 'OMADACYCLINE [MI]', 'OMADACYCLINE [INN]', 'OMADACYCLINE [WHO-DD]', 'SCHEMBL1525961', '9-neopentylaminomethylminocycline', 'CHEMBL1689772', 'SCHEMBL17150976', 'SCHEMBL20952297', 'GTPL10839', 'PTK-796', 'PTK0796', 'CHEBI:177758', 'DTXSID201027687', 'BCP12946', 'EX-A4252', 'compound 6 [PMID: 21302930]', 'CS-1338', 'DB12455', 'BAY-73-6944', 'BAY-73-7388', 'NCGC00378946-03', 'AC-33245', 'HY-14865', 'NS00069930', 'PTK 0796, BAY 73-6944', 'D09647', 'E80520', 'EN300-20385155', 'Q15426992', '(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-((neopentylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)-3,10,12,12A- TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-(((2,2- dimethylpropyl)amino)methyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a- tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-', 'U3B', 'Omadacycline tosylate', '1075240-43-5', 'Omadacycline (tosylate)', 'Omadacycline tosylate [USAN]', 'Omadacycline tosilate', '5658Y89YCD', 'Omadacycline tosylate (USAN)', 'Amadacyclin tosylate', 'PTK 0796 tosylate', 'UNII-5658Y89YCD', 'Nuzyra (TN)', 'Omadacycline p-Toluenesulfonate', 'CHEMBL2103854', 'DTXSID501027686', 'OMADACYCLINE TOSYLATE [MI]', 'EX-A4608', 'HY-14865B', 's8871', 'AKOS030526239', 'OMADACYCLINE TOSILATE [WHO-DD]', 'AC-33241', 'MS-31262', 'OMADACYCLINE TOSYLATE [ORANGE BOOK]', 'D09940', 'F78031', 'Q27261373', '(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;4-methylbenzenesulfonic acid', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-((neopentylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide 4-methylbenzenesulfonate', '(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-9-(((2,2-DIMETHYLPROPYL)AMINO)METHYL)- 3,10,12,12A- TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE MONO(4-METHYBENZENESULFONATE) (SALT)', '(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-{((2,2-dimethylpropyl)amino)methyl}-3,10,12,12a- tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide mono(4-methybenzenesulfonate) (salt)', '2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-9-(((2,2- DIMETHYLPROPYL)AMINO)METHYL)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A- TETRAHYDROXY-1,11-DIOXO-, (4S,4AS,5AR,12AS)-, 4-METHYLBENZENESULFONATE (1:1)', '2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-(((2,2-dimethylpropyl)amino)methyl)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a- tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-, 4-methylbenzenesulfonate (1:1)', 'Omadacycline', 'Omadacycline (tosylate)', '1075240-43-5']	556.2897	0.1585500000000048	missing	mcedrug	pluskal_fda_drugs_5006_A21_id
JMEVHYCNAPFOAB-UHFFFAOYSA-N	JMEVHYCNAPFOAB	O=C1C(c2c(O)c3c(ccc(S(=O)(=O)O)c3)[nH]2)=Nc2c1cc(S(=O)(=O)O)cc2	O=C1C(c2c(O)c3c(ccc(S(=O)(=O)O)c3)[nH]2)=Nc2c1cc(S(=O)(=O)O)cc2	INDIGOTINDISULFONIC ACID	"['INDIGOTINDISULFONIC ACID', 'Indigotindisulfonate', 'Saxon blue', 'Blue X', ""5,5'-Indigotindisulfonic acid"", '483-20-5', 'Indigo carmine acid', '2-(1,3-Dihydro-3-oxo-5-sulpho-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonic acid', 'Indigotin I', 'indigo carmine free acid', 'Soluble Indigo Blue', 'X7OI7JF73P', ""indigo-5,5'-disulfonic acid"", 'DTXSID0044288', 'CHEBI:90117', 'NSC-8646', 'Indigo Carmine Disodium Salt', 'Indigotine', 'Sachsischblau', 'Murabba', 'Indigotine Lake', 'Soluble Indigo', 'Indocarmine F', 'Indigotine B', 'Indigotine I', 'Indigotine N', 'Intense Blue', 'Indigotine IA', 'NCGC00159432-02', 'NCGC00159432-03', 'Cilefa Blue R', 'Indigo Carmine A', 'Indigo Carmine X', 'Grape Blue A', 'Airedale Blue IN', 'Acid Blue W', 'HD Indigo Carmine', 'Indigo Carmine AC', 'Indigo Carmine BP', '2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid', 'Food Blue 2', 'Indigotine Blue LZ', 'Atul Indigo Carmine', 'Bucacid indigotine B', 'Grape Blue A Geigy', 'Maple Indigo Carmine', 'Edicol Supra Blue X', 'Indigocarmine [JAN]', 'Amacid Brilliant Blue', 'Indigo Carmine Powder', 'Mitsui Indigo Carmine', 'FD and C Blue 2', 'Aniline Carmine powder', 'Acid Leather Blue IC', 'Dolkwal Indigo Carmine', 'San-ei Indigo Carmine', 'Usacert Blue No. 2', 'Canacert Indigo Carmine', 'Hexacert Blue No. 2', 'Indigotine disodium salt', 'Indigotine Conc. Powder', 'Indigotine Extra Pure A', 'C.I. Natural Blue 2', 'HD Indigo Carmine Supra', 'Indigo Carmine Conc. FQ', 'A.F. Blue No. 2', 'Sodium indigotindisulfonate', ""3,3'-dioxo-[2,2'-biindolinylidene]-5,5'-disulfonic acid"", '1311 Blue', 'DTXCID601022746', 'L Blue Z 5010', '12070 Blue', 'Hexacol Indigo Carmine Supra', 'Carmine Blue (biological stain)', 'Disodium indigo-5,5-disulfonate', 'NSC8646', ""Sodium 5,5'-indigotindisulfonate"", 'CAS-483-20-5', 'Indigo Carmine (Biological Stain)', 'C.I. Food Blue 1, disodium salt', ""Disodium 5,5'-indigotin disulfonate"", 'MFCD00005723', 'Indigo disulfonate (Biological Stain)', 'UNII-X7OI7JF73P', ""Disodium salt of 1-indigotin-S,S'-disulfonic acid"", 'EINECS 207-593-7', 'Indigo blue, solubl', 'starbld0000901', 'acido indigotindisolfonico', 'Acido indigotindisulfonico', 'Acide indigotindisulfonique', 'Acido Indigotindisulffonico', 'indigo carmine (acid form)', 'SCHEMBL2727226', 'SCHEMBL2732840', 'SCHEMBL5455215', 'CHEMBL1091250', ""Sodium 5, 5'-indigodisulfonate"", 'CFZXDJWFRVEWSR-UHFFFAOYSA-N', ""Disodium 5, 5'-indigodisulfonate"", ""Sodium indigo-5, 5'-bisulfonate"", 'Tox21_113169', 'Tox21_113170', '(2E)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid', 'AKOS024386980', 'DB11577', 'NS00013528', 'EN300-26913798', 'Q27162327', ""3,3'-dioxo-2,2'-bis-indolyden-5,5'-disulfonic acid"", '(2Z)-3-oxo-2-(3-oxo-5-sulfo-indolin-2-ylidene)indoline-5-sulfonic acid', '(2E)-3-Oxo-2-(3-oxo-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)indoline-5-sulfonic acid', ""(E)-3,3'-dioxo-1H,1'H,3H,3'H-[2,2'-biindolylidene]-5,5'-disulfonic acid"", ""{[.Delta.(sup2,2')biindoline]-5,5'-disulfonic} acid, 3,3'-dioxo-, disodium salt"", ""{[.DELTA.2,2'-Biindoline]-5,5'-disulfonic} acid, 3, 3'-dioxo-, disodium salt"", '(2E)-3-oxo-2-(3-oxo-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonic acid', '1H-Indole-5-sulfonic acid, 2-(1, 3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium salt', '1H-Indole-5-sulfonic acid, 2-(1, 3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidine)-2,3-dihydro-3-oxo-, disodium salt', '1H-INDOLE-5-SULFONIC ACID, 2-(1,3-DIHYDRO-3-OXO-5-SULFO-2H-INDOL-2-YLIDENE)-2,3-DIHYDRO-3-OXO-', 'Indigo carmine', '860-22-0', 'Acid Blue 74', 'Indigotindisulfonate sodium', 'indigocarmine', 'C.I. ACID BLUE 74', ""Sodium 3,3'-dioxo-[2,2'-biindolinylidene]-5,5'-disulfonate"", 'Indigocarmin', 'C.I. Food Blue 1', 'FD&C Blue No. 2', 'Food Blue No. 2', 'FD & C blue no. 2', 'FD and C Blue No. 2', ""Disodium 5,5'-disulfoindigo"", 'C.I. 73015', 'C.I. 75781', ""Sodium indigo-5,5'-bisulfonate"", 'Indigo carmine-', 'CI 73015', 'C.I.FOOD BLUE 1', 'Holunder p-ac-5', 'Indigotine 85%', 'BLUDIGO', 'Gardenia grun p-ac-8', ""Indigo-5,5'-disulfonic acid disodium salt"", 'E 132', 'Bleu covalac w 6504', ""Indigotin-5,5'-disulfonic acid disodium salt"", '1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium salt', 'Indigotindisulphonate sodium', 'INS NO.132', 'DTXSID1020190', 'CHEBI:31695', ""Disodium 3,3'-dioxo-(delta2,2'-biindoline)-5,5'-disulfonate"", 'Indigotindisulfonate sodium [USP]', 'INS-132', 'D3741U8K7L', 'E-132', '2-(1,3-Dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-1H-indole-5-sulfonic acid, disodium salt', 'Indigotindisulfonate sodium (USP)', 'DTXCID801022742', 'L-Blau 2 [German]', 'Indigo-karmin [German]', 'Indigo-karmin', 'Modr Kysela 74 [Czech]', ""disodium (2E)-3,3'-dioxo-1,1',3,3'-tetrahydro-2,2'-biindole-5,5'-disulfonate"", '1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, sodium salt (1:2)', 'CAS-860-22-0', 'Modr Kysela 74', 'Modr Potravinarska 1 [Czech]', 'CCRIS 1865', 'Modr Potravinarska 1', 'Schultz Nr. 1309 [German]', 'Food Blue 1:1', 'L-Blau 2', 'Schultz Nr. 1309', 'NCGC00187606-01', 'NSC 8646', ""Dinatrium indigolin-5,5'-disulfonat"", 'EINECS 212-728-8', 'FD &C Blue No. 2', 'UNII-L06K8R7DQK', 'carmin indigo', 'indaco carminio', 'indigo carmim', 'UNII-D3741U8K7L', 'AI3-09087', 'Airdale blue IN', 'HSDB 7875', 'Natural blue 2', 'Indigo Carmine (C.I. 73015)', 'Indigotine Conc. Powder; Indigotine Extra Pure A', ""Disodium salt of 1-indigotin-S,S'-disulphonic acid"", 'AF blue no. 2', 'Indigo carmine (TN)', ""5,5'-indigodisulfonic acid sodium salt"", 'Indigocarmine (JP17)', ""Dinatrium 3,3'-dioxo-(delta2,2'-biindolin)-5,5'-disulfonat"", ""Disodium 3,3'-dioxo-(delta(sup 2,2')-biindoline)-5,5'-disulfonate"", ""(delta2,2'-Biindoline)-5,5'-disulfonic acid, 3,3'-dioxo-, disodium salt"", 'Sodium indigotin disulfonate', 'AO2 [INCI]', 'INDIGO CARMINE [MI]', 'L06K8R7DQK', 'SCHEMBL40486', 'Disodium 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-1H-indole-5-sulfonate', ""Disodium 5,5'-(2-(1,3-dihydro-3-oxo-2H-indazol-2-ylidene)-1,2-dihydro-3H-indol-3-one)disulphonate"", 'SCHEMBL118376', 'INDIGO CARMINE [VANDF]', 'ACID BLUE 74 [INCI]', 'INDIGO CARMINE [MART.]', ""5,5'-Indigotin disulfonic acid"", 'CHEMBL2105023', 'INDIGO CARMINE [WHO-DD]', 'KHLVKKOJDHCJMG-UHFFFAOYSA-L', 'CI 73015 [INCI]', 'Indigo carmine, p.a., 80.0%', 'Indigo carmine, analytical standard', 'AMY22391', 'Tox21_113456', 'Tox21_302732', 'AKOS015902370', 'AKOS016011136', 'disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate', 'CCG-269417', ""(delta(sup 2,2')-Biindoline)-5,5'-disulfonic acid, 3,3'-dioxo-, disodium salt"", 'INDIGOTINDISULFONATE SODIUM [II]', 'NCGC00256411-01', 'INDIGOTINDISULFONATE SODIUM [HSDB]', 'INDIGOTINDISULFONATE SODIUM [USP-RS]', '96% pound notindicator (pH 11.5-14.0)', 'CI-(1975)NO.73015', 'F0148', 'I0214', 'NS00080116', 'Indigo carmine, SAJ first grade, >=90.0%', 'D01563', 'H11268', 'Indigo carmine, JIS special grade, >=97.5%', 'Indigotine 100 microg/mL in Acetonitrile/Water', 'Indigotine 100 microg/mL in Acetonitrile:Water', 'INDIGOTINDISULFONATE SODIUM [USP MONOGRAPH]', 'Q410120', 'Indigo carmine, certified by Biological Stain Commission', ""5,5'-Indigodisulfonic Acid Disodium Salt (Technical Grade)"", ""3,3'-Dioxo-(delta2,2'-biindoline)-5,5'-disulfonic acid disodium salt"", 'Indigo carmine, for microscopy (Bact., Hist.), indicator (pH 11.5-14.0)', ""DISODIUM 3,3'-DIOXO-(.DELTA.(SUP 2,2')-BIINDOLINE)-5,5'-DISULFONATE"", ""DISODIUM 3,3'-DIOXO-(.DELTA.(SUP 2,2')-BIINDOLINE)-5,5'-DISULPHONATE"", 'Indigo carmine, certified by the Biological Stain Commission, Dye content 85 %', 'Indigotindisulfonate sodium, United States Pharmacopeia (USP) Reference Standard', '2-(1,3-dihydro-3-oxo-5-sulfo-2h-indol-2-ylidene)-2,3-dihydro-3-oxo-1h-indole-5-sulfonic acid disodium salt', 'disodium (2E)-3-oxo-2-(3-oxo-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate', 'DISODIUM SALT OF 2-(1,3-DIHYDRO-3-OXO-5-SULFO-2H-INDOL-2-YLIDENE)-2,3-DIHYDRO-3-OXO-1H-INDOLE-5-SULFONIC ACID', 'INDIGOTINDISULFONIC ACID', 'Indigo carmine', '860-22-0']"	421.987857	0.0871199999999995	both	mcedrug	pluskal_fda_drugs_5006_A21_id
AHLPHDHHMVZTML-BYPYZUCNSA-N	AHLPHDHHMVZTML	NCCCC(N)C(=O)O	NCCC[C@H](N)C(=O)O	L-ornithine	['L-ornithine', 'ornithine', '70-26-8', '(S)-2,5-Diaminopentanoic acid', '(S)-Ornithine', '(S)-2,5-diaminovaleric acid', '(2S)-2,5-diaminopentanoic acid', 'Ornithine [INN]', 'L-Norvaline, 5-amino-', '(S)-alpha,delta-Diaminovaleric acid', 'Ornithinum [Latin]', 'Ornitina [Spanish]', 'Ornithine (VAN)', '(+)-S-Ornithine', '(S)-2,5-Diaminopentanoate', 'Ornithine, (L)-Isomer', 'Pentanoic acid, 2,5-diamino-, (S)-', 'ORNITHINE, L-', 'L-Ornithine, HCl', 'BRN 1722298', 'L-(-)-Ornithine', 'CHEBI:15729', 'NSC-758894', 'E524N2IXA3', '25104-12-5', 'Ornithine (INN)', 'L( )-Ornithine', '5-amino-L-Norvaline', 'Ornithinum', 'Ornitina', 'L-Ornithine, monohydrochloride', 'ORN', 'L(-)-Ornithine', 'EINECS 200-731-7', 'UNII-E524N2IXA3', 'levo-ornithine', '1hqg', '1lah', '3jdw', '()-Ornithine', 'L-Ornithine (9CI)', '5-diaminopentanoic acid', 'ORNITHINE [MI]', 'ORNITHINE [INCI]', '(S)-a,d-Diaminovalerate', 'Ornithine, L- (8CI)', 'bmse000162', 'ORNITHINE [MART.]', 'ORNITHINE [WHO-DD]', 'SCHEMBL8579', 'GTPL725', '(S)-a,d-Diaminovaleric acid', '4-04-00-02644 (Beilstein Handbook Reference)', 'Pentanoic acid, 2,5-diamino', 'CHEMBL446143', 'alpha, delta-diaminovaleric acid', 'DTXSID00883219', 'AHLPHDHHMVZTML-BYPYZUCNSA-N', 'L-Ornithine2,5-Diaminovalericacid', 'Pharmakon1600-01504524', 'HY-B1352', '(R,S)-2,5-Diamino-pentanoic acid', 'BDBM50487430', 'L-Ornithine;2,5-Diaminovaleric acid', 'MFCD00242584', 'NSC758894', 's4857', 'AKOS006239312', 'CS-4817', 'DB00129', 'NSC 758894', 'SMP2_000009', 'NCGC00263569-01', 'AC-13803', 'AS-80993', '(S)-2', 'NS00068568', 'S4653', 'EN300-96942', 'C00077', 'D08302', 'LYSINE ACETATE IMPURITY E [EP IMPURITY]', 'A866639', 'Q410198', 'W-104562', '8AB10027-4D34-488A-9F55-E86692CA2853', 'L-ornithine', 'L-Ornithine', '70-26-8']	132.089878	-0.8627999999999991	positive	mcedrug	pluskal_fda_drugs_5006_A22_id
ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	ZAIPMKNFIOOWCQ	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	cephalexin	['cephalexin', 'Cefalexin', '15686-71-2', 'Cephacillin', 'Keflex', 'Ceporexin', 'Cepexin', 'Cephalexine', 'Cephalexinum', 'Ceporexine', 'Celexin', 'Cepastar', 'Ceporex', 'Keflet', 'Sinthecillin', 'Alcephin', 'Alsporin', 'Carnosporin', 'Cefablan', 'Cefaleksin', 'Cefalexina', 'Cefalexine', 'Cefalexinum', 'Cefaloto', 'Cephanasten', 'Durantel', 'Mamalexin', 'Uphalexin', 'Cefadin', 'Ceforal', 'Felexin', 'Pyassan', 'Tepaxin', 'Cefadina', 'Cefaseptin', 'Cephaxin', 'Cophalexin', 'Erocetin', 'Factagard', 'Inphalex', 'Kefalospes', 'Kekrinal', 'Lafarine', 'Lexibiotico', 'Lopilexin', 'Madlexin', 'Mamlexin', 'Medoxine', 'Neolexina', 'Ortisporina', 'Sartosona', 'Sencephalin', 'Servispor', 'Sialexin', 'Sporicef', 'Sporidex', 'Tokiolexin', 'Zozarine', 'Alexin', 'Cefadal', 'Cefalin', 'Cefovit', 'Cephin', 'Ibilex', 'Ibrexin', 'Kefolan', 'Kidolex', 'Larixin', 'Lenocef', 'Lonflex', 'Neokef', 'Oracef', 'Oriphex', 'Oroxin', 'Ospexin', 'Pectril', 'Roceph', 'Sanaxin', 'Sepexin', 'Syncle', 'Synecl', 'Voxxim', 'Winlex', 'Cefax', 'Cepol', 'Check', 'Fexin', 'Nufex', 'Syncl', 'Ceporex Forte', 'Cefa-iskia', 'Ceporexin-E', 'Durantel DS', 'L-Keflex', 'Cefalessina', 'Cephalexin anhydrous', 'Ed A-Ceph', 'Novolexin', 'Palitrex', 'Biocef', 'Keforal', 'Roceph Distab', 'Cefalessina [DCIT]', 'Panixine Disperdose', 'Ceflax', 'Cefalexine [INN-French]', 'Cefalexinum [INN-Latin]', 'Lilly 66873', 'Cefalexina [INN-Spanish]', 'Cerexin', 'Optocef', 'Cefalexin anhydrous', '7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid', 'Anhydrous cephalexin', 'Taicelexin', 'Cerexins', 'CHEBI:3534', 'HSDB 3022', '7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid', 'Anhydrous cefalexin', 'EINECS 239-773-6', 'Cefalexin [INN]', 'Ceffanex', 'UNII-5SFF1W6677', 'BRN 0965503', 'CEFADROS', 'CEPHAMASTEN', 'EFALEXIN', 'GARASIN', 'IWALEXIN', 'KEFLORIDINA', 'ORACOCIN', 'CEX', 'DTXSID9022780', '5SFF1W6677', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta3-cephem-4-carboxylic acid', 'SQ 20248', 'CHEMBL1727', 'DTXCID002780', 'LILLY-66873', 'NSC 758162', '(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'NCGC00159522-02', 'NSC-758162', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R,7R)-', '5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-methyl-8-oxo-, (6R,7R)-', 'L-Cephalexin', 'Cephalexin 1-hydrate', 'CEPHALEXIN (USP-RS)', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))-', 'Cephalexin [USAN:BAN]', '(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'SMR000338536', 'CEPHALEXIN (USP MONOGRAPH)', 'S 6437', 'CAS-15686-71-2', 'Keflex (TN)', 'CEFALEXIN MONOHYDRATE (EP IMPURITY)', 'CEFALEXIN MONOHYDRATE (EP MONOGRAPH)', 'Amplex', '7beta-((2R)-2-amino-2-phenylacetamido)-3-methyl-3,4-didehydrocepham-4-carboxylic acid', '7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid', 'Cefalexin,(S)', '(6R,7R)-7-(((2R)-2-amino-2-phenylacetyl)amino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-AMINO-2-PHENYLACETAMIDO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID', '34632-04-7', 'Cefalexin (JP17)', 'Cephalexin (Cefalexin)', 'CEFALEXIN [JAN]', 'CEPHALEXIN [MI]', 'Prestwick0_000358', 'Prestwick1_000358', 'Prestwick2_000358', 'Prestwick3_000358', 'CEPHALEXIN [HSDB]', 'Epitope ID:117132', 'CEFALEXIN [WHO-DD]', 'SCHEMBL2961', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta (sup 3)-cephem-4- carboxylic acid', 'BSPBio_000455', '(6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure', 'MLS000759527', 'MLS001424036', 'SPBio_002376', 'BPBio1_000501', 'GTPL4832', 'ZAIPMKNFIOOWCQ-UEKVPHQBSA-N', 'BCPP000289', 'HMS2051A04', 'HY-B0200', 'Tox21_111740', 'BDBM50139896', 'MFCD00056877', 'AKOS004119846', 'Tox21_111740_1', 'BCP9000509', 'CCG-100831', 'CS-2137', 'DB00567', 'NC00081', '7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta (sup 3)-cephem-4-carboxylic acid', 'NCGC00159522-03', 'NCGC00159522-05', '(6R,7R)-7-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-amino-2-phenylacetamido)-3-methyl-8-oxo-, D-', 'DS-11971', 'NS00098606', 'Cefalexin, VETRANAL(TM), analytical standard', 'C-2660', 'C06895', 'D00263', 'H10995', 'S-6437', 'Cefalexin 1000 microg/mL in Acetonitrile:Water', 'Cephalexin, Antibiotic for Culture Media Use Only', 'Q411417', 'Q-200819', 'BRD-K90733503-002-03-6', 'Cefalexin, British Pharmacopoeia (BP) Reference Standard', 'Z1880962282', 'Cephalexin monohydrate, Antibiotic for Culture Media Use Only', '7-(D-alpha-amino-phenylacetamido)-3-methyl-3-cepheme-4-carboxylic acid', 'Cephalexin, Pharmaceutical Secondary Standard; Certified Reference Material', '7-(D-.ALPHA.-AMINO-.ALPHA.-PHENYLACETAMIDO)-3-METHYL-3-CEPHEM-4-CARBOXYLIC ACID', '7-(D-alpha-AMINO-alpha-PHENYLACETAMIDO)-3-METHYL-3-CEPHEM-4-CARBOXYLIC ACID', '(6R,7R)-7-((2R)-2-Amino-2-phenylacetylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-Amino-2-phenyl-acetylamino)-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINOPHENYLACETYL)AMINO)-3-METHYL-8-OXO-,(6R-(6.ALPHA.,7.BETA.(R*)))-', 'cephalexin', 'Cephalexin', '15686-71-2']	347.093977	0.3901900000000013	both	mcedrug	pluskal_fda_drugs_5006_A22_id
RUOKEQAAGRXIBM-GFCCVEGCSA-N	RUOKEQAAGRXIBM	C#CCNC1CCc2ccccc21	C#CCN[C@@H]1CCc2ccccc21	rasagiline	['rasagiline', '136236-51-6', '(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine', 'Azilect', '(R)-N-2-Propynyl-1-indanamine', '(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine', '1-Indanamine, N-2-propynyl-, (R)-', 'TV-1030', 'Azilect (TN)', 'RAS', 'CHEMBL887', 'NSC-759639', '(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)-', '(1R)-N-propargylindan-1-amine', 'CHEBI:63620', '003N66TS6T', '(R)-Indan-1-yl-prop-2-ynyl-amine', 'Rasagiline [INN]', '(R)-N-(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine', '(R)-2,3-dihydro-N-2-propynyl-1H-inden-1-amine', '(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine', 'TVP1012', 'Rasagiline [USAN]', '(R)-(+)-Rasagiline', 'Rasagiline [USAN:INN]', 'UNII-003N66TS6T', 'MFCD00866571', 'HSDB 7699', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)', 'TV 1030', 'RASAGILINE [MI]', 'Rasagiline (USAN/INN)', 'RASAGILINE [HSDB]', 'RASAGILINE [VANDF]', 'RASAGILINE [WHO-DD]', 'SCHEMBL74699', 'MLS006012042', 'N-propargyl-1-(R)aminoindan', 'RASAGILINE [EMA EPAR]', 'GTPL6641', 'SCHEMBL2029054', 'DTXSID3041112', 'RASAGILINE [ORANGE BOOK]', 'BDBM10989', 'RUOKEQAAGRXIBM-GFCCVEGCSA-N', 'HMS3264K12', 'HMS3715L12', 'HMS3886N03', 'Pharmakon1600-01502333', 'AC-723', 'HY-14605A', 'NSC759639', 'NSC789038', 's5795', 'AKOS006271452', 'AKOS015837675', 'AM84542', 'CCG-213034', 'DB01367', 'FS-3130', 'NSC 759639', 'NSC-789038', 'SMR002533187', '(1R)-N-(prop-2-yn-1-yl)indan-1-amine', 'A2916', 'NS00002143', 'D08469', 'EN300-150047', 'AB01562963_01', 'AB01562963_02', 'Q420685', 'SR-00000006359', 'SR-00000006359-3', '(1R)-2,3-DIHYDRO-N-2-PROPYN-1-YL-1H-INDEN-1-AMINE', '1H-INDEN-1-AMINE, 2,3-DIHYDRO-N-2-PROPYNYL-, (R)-', '1H-INDEN-1-AMINE, 2,3-DIHYDRO-N-2-PROPYN-1-YL-, (1R)-', '(R)-N-(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine', '1204184-69-9', 'Rasagiline mesylate', '161735-79-1', 'Rasagiline mesilate', 'TVP-1012', 'Agilect', '(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine methanesulfonate', 'Rasagiline methanesulfonate', 'Rasagline ratiopharm', 'Rasagiline mesylate [USAN]', 'Rasagiline (mesylate)', 'Rasagiline (as mesilate)', 'TVP 1012', 'UNII-LH8C2JI290', 'LH8C2JI290', 'DTXSID8047848', '(R)-N-2-Propynyl-1-indanamine methanesulfonate', 'MFCD08460604', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (R)-, methanesulfonate', '1H-Inden-1-amine, 2,3-dihydro-N-2-propyn-1-yl-, (1R)-, methanesulfonate (1:1)', 'DTXCID8027826', 'NCGC00168774-01', 'methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine', 'Rasagiline mesilate (JAN)', 'Rasagiline mesylate (USAN)', '(R)-N-2-PROPYNYL-1-INDANAMINE METHANESULPHONATE', 'RASAGILINE MESILATE [JAN]', 'RASAGILINE MESILATE (MART.)', 'RASAGILINE MESILATE [MART.]', '1H-INDEN-1-AMINE, 2,3-DIHYDRO-N-2-PROPYNYL-, (R)-, METHANESULPHONATE', '(1R)-2,3-Dihydro-N-2-propynyl-1H-inden-1-amine methanesulfonate', 'CAS-161735-79-1', '1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)-, methanesulfonate', 'C12H13N.CH3SO3H', 'SCHEMBL158439', '(R)-2,3-Dihydro-N-2-propynyl-1-indenamine Mesylate', 'CHEMBL1201142', 'JDBJJCWRXSVHOQ-UTONKHPSSA-N', 'HMS3884D07', 'RASAGILINE MESYLATE [VANDF]', '(1R)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine Mesylate', 'Tox21_112635', 'AC-724', 'HB1784', 'RASAGILINE MESYLATE [WHO-DD]', 's2102', 'AKOS005145768', 'Rasagiline mesylate, >=98% (HPLC)', 'Tox21_112635_1', 'BS-1009', 'CCG-267122', 'RASAGILINE METHANESULFONATE [MI]', 'NCGC00168774-02', 'RASAGILINE MESYLATE [ORANGE BOOK]', '(+)-AGN-1135', 'HY-14605', 'R0213', 'D02562', 'EN300-123038', 'Q-101873', 'Q27282989', 'Z1820079046', '(1R)-2,3-Dihydro-N-2-propynyl-1H-in den-1-amine methanesulfonate', '(1R)-N-(2-propynyl)-2,3-dihydro-1H-inden-1-amine methanesulfonate', '(R)-N-(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine methanesulfonate', '(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid', 'rasagiline', 'Rasagiline (mesylate)', '161735-79-1']	171.104799	1.78728	positive	mcedrug	pluskal_fda_drugs_5006_A22_id
WHRODDIHRRDWEW-VTHZAVIASA-N	WHRODDIHRRDWEW	O=C(O)CCSCC1OC2OC3C(CSCCC(=O)O)OC(OC4C(CSCCC(=O)O)OC(OC5C(CSCCC(=O)O)OC(OC6C(CSCCC(=O)O)OC(OC7C(CSCCC(=O)O)OC(OC8C(CSCCC(=O)O)OC(OC9C(CSCCC(=O)O)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O	O=C(O)CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O	Sugammadex	"['Sugammadex', '343306-71-8', '361LPM2T56', 'UNII-361LPM2T56', 'CHEBI:90953', 'DTXSID90895043', 'Suggmadex Sodium', '6A,6B,6C,6D,6E,6F,6G,6H-Octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,6F,6G,6H-octathio-|A-cyclodextrin', 'sugammadexum', 'Sugammadex [INN]', 'SUGAMMADEX [MI]', 'SUGAMMADEX [USAN]', 'SUGAMMADEX [WHO-DD]', 'SUGAMMADEX [EMA EPAR]', 'Sugammadex [USAN:INN:BAN]', 'SCHEMBL13917069', 'V03AB35', 'DTXCID901324600', 'DB06206', 'AC-35805', 'C74763', '.GAMMA.-CYCLODEXTRIN, 6A,6B,6C,6D,6E,7F,6G,6H-OCTAKIS-S-(2-CARBOXYETHYL)-6A,6B,6C,6D,6E,7F,6G,6H-OCTATHIO-', ""6,6',6'',6''',6'''',6''''',6'''''',6'''''''-OCTAKIS-S-(2-CARBOXYLATOETHYL)-6,6',6'',6''',6'''',6''''',6'''''',6'''''''-OCTATHIOCYCLO-.ALPHA.-(1->4)-D-OCTAGLUCOPYRANOSIDE"", ""6,6',6'',6''',6'''',6''''',6'''''',6'''''''-OCTAKIS-S-(2-CARBOXYLATOETHYL)-6,6',6'',6''',6'''',6''''',6'''''',6'''''''-OCTATHIOCYCLO-alpha-(1->4)-D-OCTAGLUCOPYRANOSIDE"", 'Gamma-cyclodextrin, 6A,6B,6C,6D,6E,7F,6G,6H-octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,7F,6G,6H-octathio-', 'Sugammadex Sodium', '343306-79-6', 'Bridion', 'Org 25969', 'ORG-25969', 'UNII-ERJ6X2MXV7', 'ERJ6X2MXV7', 'Sugammadex (sodium)', 'Sugammadex octasodium salt', 'CHEBI:90952', 'Org25969', 'SUGAMMADEX SODIUM (MART.)', 'SUGAMMADEX SODIUM [MART.]', 'gamma-Cyclodextrin, 6A,6B,6C,6D,6E,7F,6G,6H-octakis-S-(2-carboxyethyl)-6A,6B,6C,6D,6E,7F,6G,6H-octathio-, octasodium salt', 'Sugammadex Sodium [USAN]', 'C72H104Na8O48S8', 'SugammadexSodium', 'Suammadex Sodium', 'Sugammadex sodium [USAN:JAN]', 'Sugammadex Sodium?', 'Bridion (TN)', 'MK-8616', 'Sugammadex sodium (JAN/USAN)', 'SUGAMMADEX SODIUM [JAN]', 'SUGAMMADEX SODIUM [WHO-DD]', 'AMY12422', 'EX-A2600', '6-perdeoxy-6-per(2-carboxyethyl)thio-gamma-cyclodextrin sodium salt', 'SCH-900616', 'SUGAMMADEX OCTASODIUM SALT [MI]', 'SUGAMMADEX SODIUM [ORANGE BOOK]', 'AC-30384', 'C13789', 'D05940', 'Cyclooctakis-(1->4)-(6-S-(2-(sodium  carboxylato)ethyl)-6-thio-alpha-D-glucopyranosyl)', '.GAMMA.-CYCLODEXTRIN, 6A,6B,6C,6D,6E,7F,6G,6H-OCTAKIS-S-(2-CARBOXYETHYL)-6A,6B,6C,6D,6E,7F,6G,6H-OCTATHIO-, OCTASODIUM SALT', ""Octasodium 6,6',6'',6''',6'''',6''''',6'''''',6'''''''-octakis-S-(2-carboxylatoethyl)-6,6',6'',6''',6'''',6''''',6'''''',6'''''''-octathiocyclo-alpha-(1-4)-D-octaglucopyranoside"", 'Sugammadex', 'Sugammadex (sodium)', '343306-79-6']"	2000.408873	-7.681600000000057	missing	mcedrug	pluskal_fda_drugs_5006_A22_id
VWFCHDSQECPREK-LURJTMIESA-N	VWFCHDSQECPREK	Nc1nc(=O)n(CC(CO)OCP(=O)(O)O)cc1	Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1	Cidofovir	['Cidofovir', '113852-37-2', 'Vistide', 'HPMPC', 'Cidofovir anhydrous', '(S)-HPMPC', 'Cidofovir hydrate', 'GS-504', 'anhydrous cidofovir', 'Cidofovir [INN]', 'Cidofovir (Vistide)', 'GS 0504', '(S)-1-(3-Hydroxy-2-phosphonomethoxypropyl)cytosine', 'CDV', '[1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid', 'GS-0504', '(S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine', '(S)-(((1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonic acid', 'CHEBI:3696', 'DTXSID3043734', '({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid', '(S)-1-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine', '768M1V522C', 'NSC-742135', 'NCGC00184994-01', 'Phosphonic acid, ((2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)-, (S)-', '({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid', '1-(S)-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine', '1-[(S)-3-hydroxy-2-(phosphonomethoxy)propyl]cytosine', 'Cidofovir (anhydrous)', 'Cidofovir hydrate (1:2)', 'Cidofovirum', 'Forvade', '(S)-(3-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-hydroxypropan-2-yloxy)methylphosphonic acid', '[(S)-2-(4-Amino-2-oxo-2H-pyrimidin-1-yl)-1-hydroxymethyl-ethoxymethyl]-phosphonic acid', 'HSDB 7115', 'GS504', '1-((S)-3-HYDROXY-2-(PHOSPHONOMETHOXY)PROPYL)CYTOSINE', 'Cidofovir gel', 'UNII-768M1V522C', 'Cidofovir,Vistide', '[[(S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]phosphonic acid', 'Cidofovir(Vistide)', '(((S)-2-(4-AMINO-2-OXO-1(2H)-PYRIMIDINYL)-1-(HYDROXYMETHYL)ETHOXY)METHYL)PHOSPHONIC ACID', 'Cidofovir; P-[[(1S)-2-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]phosphonic acid; (S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine; (S)-HPMPC; GS-504; Vistide', 'Forvade (TM)', 'CIDOFOVIR [MI]', '(S)-HPMPC; Cidovir', 'CIDOFOVIR [HSDB]', 'CHEMBL152', 'CIDOFOVIR [WHO-DD]', 'Cidofovir anhydrous- Bio-X', 'SCHEMBL3948', '(2S)-3-Hydroxy-2-phosphonylmethoxypropyl-cytosine', 'MLS003915629', '(S)-1-[3-hydroxy-2-(phosphonylmethoxy)-propyl]cytosine', 'DTXCID1023734', 'BDBM31915', 'VWFCHDSQECPREK-LURJTMIESA-N', '1-[(S)-3-Hydroxy-2-(phosphonomethoxy)propyl]-cytosine dihydrate', 'BCP03734', 'EX-A4209', 'Tox21_112994', 'MFCD00866936', 'MFCD17215968', 'NSC742135', 's1516', 'AKOS005145721', 'AKOS015854828', 'AC-1666', 'BCP9000528', 'CCG-267235', 'CS-1669', 'DB00369', 'GS-6438', '(S)-2-(4-Amino-2-oxo-1(2H)-pyrimidinyl-1-(hydroxymethyl)ethoxy)methyl phosphonic acid', '[(1S)-1-[(4-amino-2-oxo-pyrimidin-1-yl)methyl]-2-hydroxy-ethoxy]methylphosphonic acid', 'NCGC00184994-02', 'NCGC00184994-03', 'BC164304', 'HY-17438', 'SMR002544687', 'BCP0726000147', 'CAS-113852-37-2', 'AB01566823_01', 'EN300-7479747', 'Q423445', 'SR-01000931969', 'J-502695', 'SR-01000931969-2', '(S)-(((1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonicacid', '({[(S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid', 'L8P', 'Phosphonic acid, [[(1S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-', 'Cidofovir', 'Cidofovir', '113852-37-2']	279.062022	-1.1425200000000002	both	mcedrug	pluskal_fda_drugs_5006_A22_id
UBQYURCVBFRUQT-UHFFFAOYSA-N	UBQYURCVBFRUQT	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	deferoxamine	"['deferoxamine', 'Desferrioxamine B', '70-51-9', 'DESFERRIOXAMINE', 'Deferoxamin', 'Deferrioxamine', 'Deferoxamine B', 'Deferrioxamine B', 'Deferoxaminum', 'Desferin', 'DFOM', 'Desferan', 'Desferex', 'Desferral', 'Desferrin', 'N-Benzoylferrioxamine B', 'DF B', 'Desferal', 'Deferoxamide B', 'DFOA', 'Deferoxamina', 'NSC-527604', 'Ferrioxamine B, N-benzoyl-', 'Desferriferrioxamin B', 'Desferoxamine b', 'Dfo-b', 'HSDB 3311', 'desferrioxamine-B', 'UNII-J06Y7MXW4D', 'Deferoxaminum [INN-Latin]', 'Deferoxamina [INN-Spanish]', 'EINECS 200-738-5', 'J06Y7MXW4D', 'Ba 33112', 'BRN 2514118', 'CHEBI:4356', 'NSC527604', ""Butanediamide, N'-(5-((4-((5-(acetylhydroxyamino)pentyl)amino)-1,4-dioxobutyl)hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxy-"", '3,9,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-', '30-Amino-3,14,25-trihydroxy-3,9,14,20,25-pentaazatriacontane-2,10,13,21,24-pentaone', ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide"", 'DTXSID7022887', 'Ba-33112', 'EC 200-738-5', '1-Amino-6,17-dihydroxy-7,10,18,21-tetraoxo-27-(N-acetyl hydroxylamino)-6,11,17,22-tetraazaheptaeicosane', 'Deferoxamine (USAN)', ""N'-(5-((4-((5-(Acetylhydroxamino)pentyl)amino)-1,4-dioxobutyl) hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxybutanediamide"", 'N-(5-(3-((5-Aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)propionohydroxamic acid', 'Propionohydroxamic acid, N-(5-(3-((5-aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)-', 'Desferal mesylate', 'DEFEROXAMINE [USAN]', 'Deferoxaminum (INN-Latin)', 'Deferoxamina (INN-Spanish)', ""N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propanamido)pentyl]butanediamide"", 'Deferoxamine B; Deferriferrioxamine B; Deferrioxamine', 'Deferoximine', 'Desferioximine', 'Desferroxamine', 'N1-(5-Aminopentyl)-N1-hydroxy-N4-(5-(N-hydroxy-4-((5-(N-hydroxyacetamido)pentyl)amino)-4-oxobutanamido)pentyl)succinamide', 'MLS002702118', 'Deferoxamine [USAN:INN]', ""Butanediamide, N'-[5-[[4-[[5-(acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxy-"", 'Ba 29837', 'NSC268993', 'NSC644468', 'SMR000058548', 'Cordaneurin', 'Desferrioxamin', 'Perineurin', 'Desferioxamine B', ""N'-(5-(acetyl(hydroxy)amino)pentyl)-N-(5-(4-((5-aminopentyl)(hydroxy)amino)-4-oxobutanamido)pentyl)-N-hydroxybutanediamide"", ""N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide"", ""N'-{5-[acetyl(hydroxy)amino]pentyl}-N-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N-hydroxybutanediamide"", 'N-[5-(3-[(5-Aminopentyl)hydroxycarbamoyl]propionamido)pentyl]-3-([5-(N-hydroxyacetamido)pentyl]carbamoyl)propionohydroxamic acid', 'N-[5-{3-[(5-Aminopentyl)hydroxycarbamoyl]propionamido}pentyl]-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propionohydroxamic acid', 'Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[[5-(N-hydroxyacetamido)pentyl]carbamoyl]-', 'deferoxamine-mesylate', 'DFOB', 'Desferal (Salt/Mix)', 'Spectrum_000892', 'Prestwick0_000725', 'Prestwick1_000725', 'Prestwick2_000725', 'Prestwick3_000725', 'Spectrum2_001155', 'Spectrum3_000376', 'Spectrum4_000311', 'Spectrum5_000827', 'DEFEROXAMINE [MI]', 'DEFEROXAMINE [INN]', 'CHEMBL556', 'DEFEROXAMINE [HSDB]', 'DEFEROXAMINE [VANDF]', 'SCHEMBL34571', 'BSPBio_000650', 'BSPBio_002131', 'KBioGR_000922', 'KBioGR_002429', 'KBioSS_001372', 'KBioSS_002435', 'cid_62881', 'DEFEROXAMINE [WHO-DD]', 'DivK1c_000082', 'Ba 29837 (Salt/Mix)', 'SPBio_001109', 'SPBio_002589', 'BPBio1_000716', 'CGH-749B', 'DTXCID002887', 'ICL-749B', 'BDBM47715', 'KBio1_000082', 'KBio2_001372', 'KBio2_002429', 'KBio2_003940', 'KBio2_004997', 'KBio2_006508', 'KBio2_007565', 'KBio3_001351', 'KBio3_002908', 'cMAP_000047', 'NINDS_000082', 'HMS3604E17', 'BCP16524', 'HY-B1625', 'LMFA08020169', 'WLN: Z5NQV/2VM5NQV/ 21', 'DEFEROXAMINE, Deferoxamine Mesylate', 'AKOS016004824', 'DB00746', 'IDI1_000082', 'SMP2_000121', 'NCGC00178802-01', 'NCGC00178802-02', 'NCGC00178802-03', 'MS-30181', 'NCI60_002181', 'SMR001550278', 'SBI-0051332.P003', 'AB00053447', 'CS-0013559', 'NS00007870', 'C06940', 'D03670', 'F11488', 'AB00053447_14', 'EN300-19748908', 'Q419618', 'Q-200933', 'BRD-K09821361-066-05-0', 'BRD-K09821361-066-06-8', 'BRD-K09821361-066-08-4', 'BRD-K09821361-066-13-4', 'BRD-K09821361-066-15-9', 'BRD-K09821361-066-16-7', '3,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-', '30-Amino-3,25-trihydroxy-3,9,14,20,25-pentaazatriacontane-2,10,13,21,24-pentaone', 'Butanediamide,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxy-', '1-amino-6,17-dihydroxy-7,10,18,21-tetraoxo-27-(n-acetylhydroxylamino)-6,11,17,22-tetraazaheptaeicosane', ""BUTANEDIAMIDE, N'-(5-((4-((5-(ACETYLHYDROXYAMINO)PENTYL)AMINO)-1,4-DIOXOBUTYL)HYDROXYAMINO) PENTYL)-N-(5-AMINOPENTYL)-N-HYDROXY-"", ""N''''-(5-azanylpentyl)-N-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]-N''''-oxidanyl-butanediamide;methanesulfonic acid"", ""N'-"", ""N'-(5-((4-((5-(Acetylhydroxyamino)pentyl)amino)-1,4-dioxobutyl)hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxybutanediamide"", ""N'-[5-(acetyl-hydroxy-amino)pentyl]-N-[5-[3-(5-aminopentyl-hydroxy-carbamoyl)propanoylamino]pentyl]-N-hydroxy-butane diamide"", 'N(4)-(5-(acetyl(hydroxy)amino)pentyl)-N(1)-(5-(4-((5-aminopentyl)(hydroxy)amino)-4-oxobutanamido)pentyl)-N(1)-hydroxybutanediamide', ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-1,4-dioxobutyl]-hydroxyamino]pentyl]-N''''-(5-aminopentyl)-N''''-hydroxybutanediamide;methanesulfonic acid"", ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-keto-butanoyl]-hydroxy-amino]pentyl]-N''-(5-aminopentyl)-N''-hydroxy-succinamide;mesylic acid"", ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N''''-(5-aminopentyl)-N''''-hydroxybutanediamide;methanesulfonic acid"", 'N~1~-(5-(Acetyl(hydroxy)amino)pentyl)-N~4~-(5-((4-((5-aminopentyl)(hydroxy)amino)-4-oxobutanoyl)amino)pentyl)-N~4~-hydroxysuccinamide', 'N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydroxybutanediamide', 'PROPIONOHYDROXAMIC ACID, N-(5-(3-((5-AMINOPENTYL)HYDROXYCARBAMOYL)PROPIONAMIDO)PENTYL) -3-((5-(N-HYDROXYACETAMIDO)PENTYL)CARBAMOYL-', 'Propionohydroxamic acid, N-[5-(3-[(5-aminopentyl)hydroxycarbamoyl]propionamido)phentyl]-3-([5-(N-hydroxyacetamido)pentyl]carbamoyl)-', 'Propionohydroxamic acid, N-[5-[3-[(5-aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[(5-N-hydroxyacetamido)pentyl]carbamoyl]-', 'Deferoxamine mesylate', '138-14-7', 'Desferrioxamine B mesylate', 'Deferoxamine mesilate', 'Desferrioxamine mesylate', 'Deferoxamine methanesulfonate', 'Deferoxamine B mesylate', 'Deferoxamine (mesylate)', 'Deferoxamine mesylate salt', 'DESFERRIOXAMINE MESILATE', 'MFCD00058605', 'V9TKO7EO6K', 'NSC-756718', 'MLS000028713', 'Desferrioxamine B mesylate;DFOM', 'DTXSID6037649', 'NCGC00017021-01', 'CAS-138-14-7', 'deferoxaminemesylate', 'Desferal (TN)', 'N-(5-(3-((5-Aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)propionohydroxamic acid monomethanesulfonate (salt)', ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;methanesulfonic acid"", 'DTXCID4017649', 'Desferal methanesulfonate', 'DFX mesylate', 'CHEBI:31460', 'N1-(5-(4-((5-Aminopentyl)amino)-4-oxobutanamido)pentyl)-N1-hydroxy-N4-(5-(N-hydroxyacetamido)pentyl)succinamide methanesulfonate', 'Deferoxamine mesylate [USAN]', 'Desferioxamine mesylate', 'SR-01000695424', 'EINECS 205-314-3', 'UNII-V9TKO7EO6K', 'Ba 33122', 'Desferrioxamine mesylate salt', 'CCRIS 8311', 'Deferoxamine methanesulfonate salt', 'Deferoxamine mesylate [USAN:USP]', 'Deferoxamini mesilas', 'N-[5-[3-[(5-Aminopentyl)hydroxycarbamoyl]propionamido]pentyl]-3-[[5-(N-hydroxyacetamido)pentyl]carbamoyl]propionohydroxamic acid monomethanesulfonate (salt)', 'Prestwick_988', 'Deforoxamine B mesylate', 'CHEMBL1234', 'Deferoxamine mesylate (USP)', 'SCHEMBL119982', 'SPECTRUM1500224', 'Deferoxamine mesilate (JP17)', 'HMS500E04', 'IDDIJAWJANBQLJ-UHFFFAOYSA-N', 'HMS1570A12', 'HMS1920C16', 'HMS2091K08', 'HMS2097A12', 'HMS2234H23', 'HMS3714A12', 'Pharmakon1600-01500224', 'DEFEROXAMINE MESILATE [JAN]', 'BCP31290', 'EX-A4085', 'HY-B0988', 'Tox21_110741', 'CCG-39770', 'DEFEROXAMINE MESYLATE [VANDF]', 'NSC756718', 's5742', 'AKOS026750165', 'DEFEROXAMINE MESILATE [WHO-DD]', 'DEFEROXAMINE MESILATE [WHO-IP]', 'DEFEROXAMINE MESYLATE [USP-RS]', 'Tox21_110741_1', 'CS-4479', 'NSC 756718', 'NSC-644468', 'DESFERRIOXAMINE MESILATE [MART.]', 'DESFERRIOXAMINE MESYLATE [WHO-IP]', 'NCGC00017021-02', 'NCGC00017021-03', 'NCGC00094640-01', 'NCGC00094640-02', 'NCGC00178802-06', 'AC-36517', ""Butanediamide, N'-(5-((4-((5-(acetylhydroxyamino)pentyl)amino)-1,4-dioxobutyl)hydroxyamino)pentyl)-N-(5-aminopentyl)-N-hydroxy-, monomethanesulfonate"", 'Deferoxamine Mesylate - CAS 138-14-7', 'DEFEROXAMINE METHANESULFONATE [MI]', 'Propionohydroxamic acid, N-(5-(3-((5-aminopentyl)hydroxycarbamoyl)propionamido)pentyl)-3-((5-(N-hydroxyacetamido)pentyl)carbamoyl)-, monomethanesulfonate (salt)', 'SY066727', 'DEFEROXAMINE MESYLATE [ORANGE BOOK]', 'DEFEROXAMINE MESILATE [EP MONOGRAPH]', 'DEFEROXAMINI MESILAS [WHO-IP LATIN]', 'DEFEROXAMINE MESYLATE [USP MONOGRAPH]', 'FT-0603121', 'NS00079182', 'D01186', 'A807339', 'SR-01000695424-2', 'SR-01000695424-3', 'SR-01000695424-4', 'Deferoxamine mesylate salt, powder, >=92.5% (TLC)', 'Q27114315', 'Desferrioxamine B mesylate; DFOM;Desferrioxamine mesylate', 'Deferoxamine mesylate salt, European Pharmacopoeia (EP) Reference Standard', 'Deferoxamine mesylate, United States Pharmacopeia (USP) Reference Standard', 'Deferoxamine for system suitability, European Pharmacopoeia (EP) Reference Standard', ""BUTANEDIAMIDE, N'(-(((((ACETYLHYDROXYAMINO)PENTYL)MINO)1,4-DIOXOBUTYL)YDROXYAMINO)ENTYL)N-(5-AMINOPENTYL)-N-HYDROXY-, MONOMETHANESULFONATE"", ""BUTANEDIAMIDE, N'(-(((((ACETYLHYDROXYAMINO)PENTYL)MINO)1,4-DIOXOBUTYL)YDROXYAMINO)ENTYL)N-(5-AMINOPENTYL)-N-HYDROXY-, MONOMETHANESULPHONATE"", ""N'-(5-azanylpentyl)-N-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]-N'-oxidanyl-butanediamide; methanesulfonic acid"", ""N'-{5-[acetyl(hydroxy)amino]pentyl}-N-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N-hydroxysuccinamide methanesulfonate (salt)"", 'N-(5-(3-((5-AMINOPENTYL)HYDROXYCARBAMOYL)PROPIONAMIDO)PENTYL)-3-((5-(N-HYDROXYACETAMIDO)PENTYL)CARBAMOYL)PROPIONOHYDROXAMIC ACID MONOMETHANESULPHONATE (SALT)', ""N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-1,4-dioxobutyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide; methanesulfonic acid"", 'N1-(5-aminopentyl)-N1-hydroxy-N4-(5-(N-hydroxy-4-((5-(N-hydroxyacetamido)pentyl)amino)-4-oxobutanamido)pentyl)succinamide methanesulfonate', 'N1-(5-aminopentyl)-N1-hydroxy-N4-(5-(N-hydroxy-4-(5-(N-hydroxyacetamido)pentylamino)-4-oxobutanamido)pentyl)succinamide methanesulfonate', 'N4-[5-[[4-[[5-(Acetylhydroxyamino)pentyl]amino-1,4-dioxobutyl]hydroxyamino]pentyl]-N1-(5-aminopentyl)-N1-hydroxybutanediamide methanesulfonate', 'N4-[5-[[4-5-(Acetylhydroxyamino)pentyl]-1,4-dioxobutyl]hydroxyaminopentyl-N1-(5-aminopentyl)-N1-hydroxybutanediamide methanesulfonate', 'deferoxamine', 'Deferoxamine (mesylate)', '138-14-7']"	560.353362	0.9221000000000046	both	mcedrug	pluskal_fda_drugs_5006_A22_id
AYEKOFBPNLCAJY-UHFFFAOYSA-O	AYEKOFBPNLCAJY	Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1	Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1	thiamine diphosphate	"['thiamine diphosphate', '136-08-3', 'ThPP', 'thiamin diphosphate', 'thiamin pyrophosphate', 'ThDP', 'CHEBI:9532', 'thiamine-pyrophosphate', 'thiamine(1+) diphosphate', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate', 'thiamine-PPi', 'thiamin-PPi', 'Pyrophosphoric ester of thiamine', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium', '3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[4,6,6-trihydroxy-4,6-dioxo-3,5-dioxa-4,6-diph', 'NCGC00160617-01', '2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate', '1ols', '1olu', '1olx', 'Thaimine pyrophosphate', '1v1m', 'starbld0000845', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt', 'SCHEMBL80028', 'COCARBOXYLASE [MART.]', 'COCARBOXYLASE [WHO-DD]', 'CHEMBL1236376', 'DTXSID2048404', 'BDBM92962', '1v11', '1v16', 'AYEKOFBPNLCAJY-UHFFFAOYSA-O', 'AKOS015961391', 'NCGC00160617-02', 'NCGC00160617-03', 'AC-13726', 'NS00070401', 'C00068', 'Q415003', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium', 'THIAZOLIUM, 3-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-4-METHYL-5-(4,6,6-TRIHYDROXY-4,6-DIOXIDO-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-YL)-', 'cocarboxylase', 'Thiamine pyrophosphate', '154-87-0', 'Thiamine pyrophosphate chloride', 'Cocarboxilasa', 'Cocarboxylasum', 'Berolase', 'Co-carboxylase', 'Aneurinepyrophosphoric acid', 'Cocarboxylase chloride', 'Coenzymate', 'XMK8K8EVIU', 'MFCD00038740', 'thiamine diphosphate chloride', 'DTXSID6046262', 'CHEBI:18290', 'Cocarboxylase hydrochloride', '3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium chloride', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride', 'Farmaneurina', 'Pyruvodehydrase', 'Biosyth', 'Bioxylasi', 'Bivitasi', 'Cocarbina', 'Cocarboxil', 'Coenbione', 'Coxylase', 'Metabolase', 'Nutrase', 'Pyrolase', 'Diphosphothiamin', 'thiamine pyrophosphate hydrochloride', 'Diphosphothiamine', 'Thiamine-PP', 'B-Neurox', 'Thiaminediphosphate', 'Thiaminpyrophosphate', 'TPP (coenzyme)', 'Thiaminepyrophosphate', 'Co-Bi', 'TDP (thiamin ester)', 'Magnesiocarbina', 'Cothiamine', 'Bioxilasi', 'Cocarvit', 'Coneurina', 'Stadion', 'Tiaxin', 'B-Carbossilasi', 'Coenzyme-B', 'Cocarboxylasum [INN-Latin]', 'Thiamine pyrophosphoric ester', 'Cocarboxilasa [INN-Spanish]', '2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate;chloride', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium chloride', 'Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride (1:1)', 'Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride', 'Cocarboxylase [INN:DCF:JAN]', 'Co-carboxylase [BAN]', 'UNII-XMK8K8EVIU', 'EINECS 205-836-1', 'AI3-63012', 'Vitamin B1 pyrophosphate chloride', 'Coenzymate (TN)', 'Thiamine, trihydrogen pyrophosphate (ester)', 'Cocarboxylase (JAN/INN)', 'COCARBOXYLASE [JAN]', 'SCHEMBL21111', 'CHEMBL2104121', 'DTXCID4026262', 'Thiamine pyrophosphate, >=95%', 'THIAMINE DIPHOSPHATE [MI]', 'thiamine(1+) diphosphate chloride', 'THIAMINE DIPHOSPHATE [INCI]', 'BCP14885', 'Tox21_111940', 'AKOS015913954', 'Aneurinepyrophosphoric acid, Cocarboxylase', 'AS-56027', 'CAS-154-87-0', 'SY073227', 'THIAMINE DIPHOSPHATE ESTER CHLORIDE', ""Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxide"", 'COCARBOXYLASE HYDROCHLORIDE [WHO-DD]', 'HY-113076', 'CS-0059498', 'NS00041523', 'T0183', 'Vitamin B1 Pyrophosphoric Acid Ester Chloride', 'D01225', 'H11938', 'THIAMINE DIPHOSPHORIC ACID ESTER CHLORIDE', 'A883690', 'THIAMINE PYROPHOSPHORIC ACID ESTER CHLORIDE', 'J-009154', 'Q60998678', 'Thiamine pyrophosphate, Pharmaceutical Secondary Standard; Certified Reference Material', '3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-(hydroxy(phosphonooxy)phosphoryloxy)ethyl)-4-methylthiazol-3-ium chloride', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride', '3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium chloride', '902463-63-2', 'thiamine diphosphate', 'Thiamine pyrophosphate', '154-87-0']"	425.04442	0.24229	positive	mcedrug	pluskal_fda_drugs_5006_A22_id
KPYSYYIEGFHWSV-QMMMGPOBSA-N	KPYSYYIEGFHWSV	NCC(CC(=O)O)c1ccc(Cl)cc1	NC[C@H](CC(=O)O)c1ccc(Cl)cc1	(R)-Baclofen	['(R)-Baclofen', 'Arbaclofen', '69308-37-8', '(R)-4-Amino-3-(4-chlorophenyl)butanoic acid', 'd-Baclofen', '(-)-Baclofen', '(R)-(-)-Baclofen', 'R-(-)-Baclofen', 'STX209', 'R-Baclofen', '(3R)-4-amino-3-(4-chlorophenyl)butanoic acid', 'Baclofen, r-', 'Arbaclofen [USAN]', 'Baclofen, (r)-', 'Baclofen, r(-)-', 'STX 209', 'STX-209', 'NYU6UTW25B', 'CHEMBL301742', '(R)-4-Amino-3-(4-chlorophenyl)butyric Acid', 'Arbaclofen (USAN)', 'C10H12ClNO2', 'Arbaclofen [USAN:INN]', 'UNII-NYU6UTW25B', 'M03BX01', 'MFCD01321057', 'R-Baclofen RS', '2C0', 'Baclofen (r)-form', 'p-chlorophenyl GABA', 'Tocris-0796', 'ARBACLOFEN [INN]', '(R)-4-Amino-3-(4-chloro-phenyl)-butyric acid', 'ARBACLOFEN [WHO-DD]', '[3H](R)-(-)-baclofen', 'SCHEMBL351220', 'GTPL1064', 'GTPL3428', 'R-(+)-Baclofen (free base)', '(betaR)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid', 'AGI-006', 'BACLOFEN (R)-FORM [MI]', 'Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, (R)-', 'DTXSID90219366', 'CHEBI:190735', 'KPYSYYIEGFHWSV-QMMMGPOBSA-N', 'AMY40581', 'Benzeneporopanoic acid, (beta-(aminomethyl)-4-chloro-, (betaR)-', 'BDBM50032964', 'HB0952', 's3072', 'AKOS015893035', 'CCG-266673', 'CS-0889', 'DB08891', 'NCGC00024796-01', 'AC-22385', 'CS-13178', 'HY-17354', '4-Amino-3-(4-chloro-phenyl)-butyric acid', 'A9172', 'B5102', 'NS00099103', '(R)-4-Amino-3-(4-chlorophenyl)butanoicacid', '(3R)-4-azaniumyl-3-(4-chlorophenyl)butanoate', '(R)-4-amino-3-(4-chlorophenyl)butan-oic acid', 'C21605', 'D09791', 'AB01566870_01', 'SR-01000597441', 'SR-01000597441-1', 'Q27074844', '(-)-(3R)-4-AMINO-3-(4-CHLOROPHENYL)BUTANOIC ACID', 'BENZENEPROPANOIC ACID, .BETA.-(AMINOMETHYL)-4-CHLORO-, (.BETA.R)-', 'BENZENEPROPANOIC ACID, .BETA.-(AMINOMETHYL)-4-CHLORO-, (R)-', '(R)-Baclofen', '(R)-Baclofen', '69308-37-8']	213.055656	1.80229	both	mcedrug	pluskal_fda_drugs_5006_A22_id
LDVRMNJZLWXJPL-GXQFRRLTSA-N	LDVRMNJZLWXJPL	CCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C1CSSCC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1)C(C)O)C(C)O)C(C)O)C(C)O)C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C	CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NC([C@@H](C)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C	Calcitonin [USAN]	['Calcitonin [USAN]', 'Calcitonin (human)', 'Calcitonin, human synthetic', 'Calcitonin human', 'Calcitonin, human, for bioassay', 'UNII-I0IO929019', 'EINECS 244-276-2', 'I0IO929019', 'GTPL685', 'MFCD00167520', '21215-62-3', 'Calcitonin [USAN]', 'Calcitonin (human)', '21215-62-3']	3415.578788	-16.9639600000001	missing	mcedrug	pluskal_fda_drugs_5006_B3_id
AHLPHDHHMVZTML-BYPYZUCNSA-N	AHLPHDHHMVZTML	NCCCC(N)C(=O)O	NCCC[C@H](N)C(=O)O	L-ornithine	['L-ornithine', 'ornithine', '70-26-8', '(S)-2,5-Diaminopentanoic acid', '(S)-Ornithine', '(S)-2,5-diaminovaleric acid', '(2S)-2,5-diaminopentanoic acid', 'Ornithine [INN]', 'L-Norvaline, 5-amino-', '(S)-alpha,delta-Diaminovaleric acid', 'Ornithinum [Latin]', 'Ornitina [Spanish]', 'Ornithine (VAN)', '(+)-S-Ornithine', '(S)-2,5-Diaminopentanoate', 'Ornithine, (L)-Isomer', 'Pentanoic acid, 2,5-diamino-, (S)-', 'ORNITHINE, L-', 'L-Ornithine, HCl', 'BRN 1722298', 'L-(-)-Ornithine', 'CHEBI:15729', 'NSC-758894', 'E524N2IXA3', '25104-12-5', 'Ornithine (INN)', 'L( )-Ornithine', '5-amino-L-Norvaline', 'Ornithinum', 'Ornitina', 'L-Ornithine, monohydrochloride', 'ORN', 'L(-)-Ornithine', 'EINECS 200-731-7', 'UNII-E524N2IXA3', 'levo-ornithine', '1hqg', '1lah', '3jdw', '()-Ornithine', 'L-Ornithine (9CI)', '5-diaminopentanoic acid', 'ORNITHINE [MI]', 'ORNITHINE [INCI]', '(S)-a,d-Diaminovalerate', 'Ornithine, L- (8CI)', 'bmse000162', 'ORNITHINE [MART.]', 'ORNITHINE [WHO-DD]', 'SCHEMBL8579', 'GTPL725', '(S)-a,d-Diaminovaleric acid', '4-04-00-02644 (Beilstein Handbook Reference)', 'Pentanoic acid, 2,5-diamino', 'CHEMBL446143', 'alpha, delta-diaminovaleric acid', 'DTXSID00883219', 'AHLPHDHHMVZTML-BYPYZUCNSA-N', 'L-Ornithine2,5-Diaminovalericacid', 'Pharmakon1600-01504524', 'HY-B1352', '(R,S)-2,5-Diamino-pentanoic acid', 'BDBM50487430', 'L-Ornithine;2,5-Diaminovaleric acid', 'MFCD00242584', 'NSC758894', 's4857', 'AKOS006239312', 'CS-4817', 'DB00129', 'NSC 758894', 'SMP2_000009', 'NCGC00263569-01', 'AC-13803', 'AS-80993', '(S)-2', 'NS00068568', 'S4653', 'EN300-96942', 'C00077', 'D08302', 'LYSINE ACETATE IMPURITY E [EP IMPURITY]', 'A866639', 'Q410198', 'W-104562', '8AB10027-4D34-488A-9F55-E86692CA2853', 'L-Ornithine hydrochloride', '3184-13-2', 'L(+)-Ornithine hydrochloride', 'L-Ornithine monohydrochloride', 'L-ORNITHINE HCl', 'H-Orn-OH.HCl', '(S)-2,5-Diaminopentanoic acid hydrochloride', 'Ornithine hydrochloride', 'Ornithine monohydrochloride', 'MFCD00064562', 'H-Orn-OH Hydrochloride', 'H-Orn-OH xHydrochloride', 'L-Ornithine (hydrochloride)', 'HBK84K66XH', '(2S)-2,5-diaminopentanoic acid;hydrochloride', 'L-Ornithine, hydrochloride (1:1)', '20724-48-5', '(S)-2,5-Diaminovaleric Acid Monohydrochloride', '(S)-2,5-Diaminopentanoic acid monohydrochloride', 'Ornithine Hydrochloride (L-Ornithine Hydrochloride)', 'L-Ornithine hydrochloride, 99%', 'Ornithine hydrochloride (VAN)', 'L-(+)-Ornithine-Hydrochloride', 'MFCD00166412', 'ORNITHINE HCL', 'Ornithine L monochlorohydrate', 'Ornithine L- HCl', 'L-2,5-Diaminopentanoic acid', 'Ornithine L- monohydrochloride', '(2S)-2,5-diaminopentanoic acid hydrochloride', 'L-Ornithine hydrochloride (VAN)', 'L-(+)-2,5-Diaminopentanoic acid', 'EINECS 221-678-6', 'UNII-HBK84K66XH', 'NSC 118360', 'L-Ornithine-OH hydrochloride', 'AI3-52601', 'Ornithine, monohydrochloride, L-', 'NSC-118360', 'L-Ornithine, monohydrochloride (9CI); Ornithine, monohydrochloride, L- (8CI); L-(+)-Ornithine monohydrochloride; L-Ornithine hydrochloride; Ornithine hydrochloride; Ornithine monohydrochloride', 'L-Ornithine-OH.HCl', 'nBu-POR(20)*HCl', 'nBu-POR(50)*HCl', 'NCGC00183365-01', 'L-ORNITHINE MONOCHLOROHYDRATE/ORNITHINE', 'nBu-POR(100)*HCl', 'nBu-POR(200)*HCl', '(S)-ornithine hydrochloride', 'DSSTox_CID_28946', 'DSSTox_RID_83211', 'DSSTox_GSID_49020', 'ORNITHINE HCL [INCI]', 'L-(+)-omithine hydrochloride', 'SCHEMBL296380', 'L(+)-Ornithine hydrochloride;', 'L-(+)-ornithine hydrochloride', 'CHEMBL3184113', 'FEMA NO. 4190', 'NIOSH/RM2985100', 'DTXSID50858851', 'CHEBI:195690', 'L-(+)-Ornithine Monohydrochloride', 'Tox21_113545', 'L-Ornithine hydrochloride, pyrolyzate', 'AKOS015924212', 'CCG-266353', 'CS-W017734', 'HY-W017018', 'L-Ornithine monohydrochloride, >=99%', 'ORNITHINE MONOHYDROCHLORIDE, L-', 'ORNITHINE HYDROCHLORIDE [WHO-DD]', 'L-Ornithine monohydrochloride, pyrolyzate', 'AC-22378', 'AS-12277', 'SY005520', 'CAS-26982-21-8', 'AM20090455', 'O0064', 'Ornithine, monohydrochloride, L-, pyrolyzate', 'RM29851000', 'EN300-63956', 'L-Ornithine monohydrochloride, p.a., 98.5%', 'L-Ornithine monohydrochloride, BioXtra, >=99%', '(2S)-2,5-Diaminopentanoic acid monohydrochloride', 'L-Ornithine monohydrochloride, analytical standard', 'Q-201320', 'L-ORNITHINE MONOCHLOROHYDRATE/ORNITHINE [FHFI]', 'Q27279845', 'F1905-8527', 'L-Ornithine monohydrochloride, BioXtra, >=99.5% (AT)', 'Z991547388', 'L-Ornithine monohydrochloride, Vetec(TM) reagent grade, 98%', 'L-Ornithine hydrochloride, Cell Culture Reagent (H-L-Orn-OH.HCl)', 'L-Ornithine monohydrochloride, BioReagent, suitable for cell culture, >=99%', 'L-ornithine', 'L-Ornithine (hydrochloride)', '3184-13-2']	132.089878	-0.8627999999999991	positive	mcedrug	pluskal_fda_drugs_5006_B3_id
FFKUDWZICMJVPA-UHFFFAOYSA-N	FFKUDWZICMJVPA	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)(O)O	fosfosal	['fosfosal', '6064-83-1', '2-(Phosphonooxy)benzoic acid', '2-Carboxyphenyl phosphate', 'Disdolen', 'Salicyl phosphate', 'o-Carboxyphenyl phosphate', 'Aydolid', '2-Phosphonoxybenzoic acid', '2-Phosphonooxybenzoic acid', 'Fosfosal [INN]', 'Benzoic acid, 2-(phosphonooxy)-', 'Phosphonoxybenzoic acid', 'o-(Phosphonooxy)benzoic acid', 'Salicylic acid dihydrogen phosphate', 'Benzoic acid, o-(phosphonooxy)-', 'UR 1521', '2-Phosphonoxybenzoesaeure', 'NSC 46475', 'UR 1522', 'Disodium salicylphosphate', 'NSC-46475', '2-Phosphonooxy-benzoic acid', 'CHEMBL287275', 'DTXSID9045394', 'Fosfosal (INN)', '124X2V25W4', 'NCGC00016668-02', 'CAS-6064-83-1', 'DTXCID7025394', 'Fosfosalum', 'Fosfosalum [INN-Latin]', '2-Phosphonoxybenzoesaeure [German]', 'SR-01000872625', 'EINECS 227-993-5', 'BRN 2619142', 'UNII-124X2V25W4', 'Prestwick_30', 'Aydolid (TN)', 'Salicylic acid, dihydrogen phosphate', 'Spectrum_001347', 'WLN: QVR BOPQQO', 'FOSFOSAL [MI]', 'Prestwick0_000815', 'Prestwick1_000815', 'Prestwick2_000815', 'Prestwick3_000815', 'Spectrum2_001458', 'Spectrum3_000940', 'Spectrum4_001039', 'Spectrum5_001180', 'FOSFOSAL [MART.]', '2-phosphonoxy benzoic acid', 'FOSFOSAL [WHO-DD]', '2-(Phosphonooxy)benzoicacid', 'SCHEMBL23401', 'BSPBio_000709', 'KBioGR_001597', 'KBioSS_001827', '4-10-00-00142 (Beilstein Handbook Reference)', 'DivK1c_000048', 'SPECTRUM1502012', 'SPBio_001355', 'SPBio_002630', 'BPBio1_000781', 'CHEBI:94564', 'HMS500C10', 'KBio1_000048', 'KBio2_001827', 'KBio2_004395', 'KBio2_006963', 'KBio3_001980', 'FFKUDWZICMJVPA-UHFFFAOYSA-N', 'NINDS_000048', 'HMS1570D11', 'HMS1921D06', 'HMS2097D11', 'HMS3714D11', 'Pharmakon1600-01502012', 'HY-N7138', 'NSC46475', 'Tox21_110554', 'BDBM50112448', 'CCG-39194', 'MFCD00042645', 'NSC758155', 's5729', 'AKOS015958782', 'Tox21_110554_1', 'NSC-758155', 'UR-1521', 'DISODIUM SALICYLPHOSPHATE [INCI]', 'IDI1_000048', 'NCGC00016668-01', 'NCGC00016668-03', 'NCGC00016668-06', 'NCGC00094938-01', 'NCGC00094938-02', 'AS-58497', 'SBI-0051697.P002', 'AB00052254', 'CS-0013063', 'FT-0626545', 'NS00034419', 'P1952', 'SALICYLIC ACID PHOSPHATE DISODIUM SALT', 'VU0243472-2', 'D07991', 'E78152', 'EN300-240218', 'AB00052254_04', 'SR-01000872625-1', 'SR-01000872625-2', 'BRD-K28687144-001-02-0', 'Q27166397', '2-(Phosphonooxy)benzoic Acid [for Biochemical Research]', 'F9995-1274', '2PB', 'fosfosal', '2-(Phosphonooxy)benzoic acid', '6064-83-1']	217.998025	0.3391799999999998	missing	mcedrug	pluskal_fda_drugs_5006_B3_id
SMOBCLHAZXOKDQ-ZJUUUORDSA-N	SMOBCLHAZXOKDQ	O=C(NC1CCNCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O	O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	Relebactam	['Relebactam', '1174018-99-5', 'MK-7655', 'Relebactam anhydrous', 'Relebactam [INN]', '(-)-Relebactam anhydrous', '1OQF7TT3PF', 'CHEMBL3112741', '(1R,2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate', 'Sulfuric acid mono-((2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo(3.2.1)oct-6-yl) ester', '[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate', 'Sulfuric acid, mono[(1R,2S,5R)-7-oxo-2-[(4-piperidinylamino)carbonyl]-1,6-diazabicyclo[3.2.1]oct-6-yl] ester', 'UNII-1OQF7TT3PF', 'MK-7655A', 'RELEBACTAM [MI]', 'RELEBACTAM [WHO-DD]', 'BDBM1858', 'SCHEMBL3721178', 'GTPL10852', 'EX-A864', 'SMOBCLHAZXOKDQ-ZJUUUORDSA-N', 'Sulfuric acid mono-[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl] ester', 'BDBM50447651', 'MFCD28502833', 'AKOS027338697', 'CS-5391', 'DB12377', 'AC-36163', 'AS-35205', 'BR163749', 'HY-16752', 'US8487073, 1A', 'NS00072573', 'S0074', 'EN300-24746534', 'J-690043', 'Q27252695', '(2S,5R)-7-oxo-N-piperidin-4-yl-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide', '[(2S,5R)-7-OXO-2-[(PIPERIDIN-4-YL)CARBAMOYL]-1,6-DIAZABICYCLO[3.2.1]OCTAN-6-YL]OXIDANESULFONIC ACID', 'Relebactam', 'Relebactam', '1174018-99-5']	348.110355	-1.142399999999997	both	mcedrug	pluskal_fda_drugs_5006_B3_id
DZMVCVMFETWNIU-LDYMZIIASA-N	DZMVCVMFETWNIU	O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12	O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12	Ceftezole	['Ceftezole', '26973-24-0', 'Ceftezol', 'Ceftezolum', 'Ceftezole [INN]', 'CG-B 3 Q', 'Ceftezol [INN-Spanish]', 'Ceftezolum [INN-Latin]', 'UNII-2Z86SYP11W', '2Z86SYP11W', '(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'J01DB12', 'Ceftezole (INN)', 'Demethylcefazolin', '(6R,7R)-8-Oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-3-((1,3,4-thiadiazol-2-ylthio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid', '(6R,7R)-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', 'demethyl cefazolin', 'CTZ', 'NCGC00182064-02', 'CEFTEZOLE [MI]', 'CEFTEZOLE [WHO-DD]', 'MLS006010107', 'SCHEMBL147529', 'CHEMBL1697829', 'DTXSID0022771', 'GTPL12259', 'CHEBI:135716', 'DZMVCVMFETWNIU-LDYMZIIASA-N', 'BCP12070', 'HY-N7095', 'MFCD00274176', 's5289', 'AKOS037643294', 'CCG-269124', 'DB13821', 'FR10123', 'AS-13011', 'SMR004701245', 'C2770', 'CS-0077833', 'NS00011571', 'D07656', 'A818761', 'J-016638', 'Q5057295', '(6R,7R)-3-((1,3,4-thiadiazol-2-ylthio)methyl)-7-(2-(1H-tetrazol-1-yl)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-8-oxo-7-[[1-oxo-2-(1-tetrazolyl)ethyl]amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;Ceftezole', '(6R,7R)-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '7-[2-(1H-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid', 'ceftezole sodium', '41136-22-5', 'Falomesin', 'Alomen', 'Celoslin', 'Ceftezole (sodium)', 'CTZ (sodium)', 'Ceftezole sodium [JAN]', '3NHZ4Y117H', '5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 8-oxo-7-((1H-tetrazol-1-ylacetyl)amino)-3-((1,3,4-thiadiazol-2-ylthio)methyl)-, monosodium salt, (6R-trans)-', 'DTXSID1048594', 'Ceftezole Sodium (JAN)', 'DTXCID1028520', 'Sodium (6R,7R)-3-(((1,3,4-thiadiazol-2-yl)thio)methyl)-7-(2-(1H-tetrazol-1-yl)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'CAS-41136-22-5', 'Ceftezole sodium salt', 'NCGC00183098-01', 'UNII-3NHZ4Y117H', 'Ceftezolesodium', 'Falomesin (TN)', 'Celoslin (TN)', 'SCHEMBL1649887', 'Celoslin sodium;Falomesin sodium', '1ST12028Na', 'CHEBI:31382', 'CEFTEZOLE SODIUM [MART.]', 'CEFTEZOLE SODIUM [WHO-DD]', 'CEFTEZOLE SODIUM SALT [MI]', 'HY-N7096', 'Tox21_112923', 'Tox21_113140', 'CCG-269369', 'AS-83858', 'CS-0019767', 'D01517', 'D81767', 'A899671', 'Q27257756', '5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 8-OXO-7-((2-(1H-TETRAZOL-1-YL)ACETYL)AMINO)-3-((1,3,4-THIADIAZOL-2-YLTHIO)METHYL)-, SODIUM SALT (1:1), (6R,7R)-', '8-Oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid monosodium salt', 'sodium (6R,7R)-3-((1,3,4-thiadiazol-2-ylthio)methyl)-7-(2-(1H-tetrazol-1-yl)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'SODIUM (7R)-7-(2-(1H-TETRAZOL-1-YL)ACETAMIDO)-3-(1,3,4-THIADIAZOL-2-YLTHIOMETHYL)-3-CEPHEM-4-CARBOXYLATE', 'sodium;(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate', 'Ceftezole', 'Ceftezole (sodium)', '41136-22-5']	440.014364	-1.0525099999999985	positive	mcedrug	pluskal_fda_drugs_5006_B3_id
UGJMXCAKCUNAIE-UHFFFAOYSA-N	UGJMXCAKCUNAIE	NCC1(CC(=O)O)CCCCC1	NCC1(CC(=O)O)CCCCC1	gabapentin	['gabapentin', '60142-96-3', 'Neurontin', 'Gabapentine', '1-(Aminomethyl)cyclohexaneacetic acid', 'Aclonium', 'Gabapetin', 'Gabapentinum', '2-[1-(aminomethyl)cyclohexyl]acetic acid', 'Gabapentino', 'Fanatrex', 'Gralise', 'Serada', 'Cyclohexaneacetic acid, 1-(aminomethyl)-', 'gabapentina', 'Vultin', 'Goe-3450', '2-(1-(aminomethyl)cyclohexyl)acetic acid', '(1-Aminomethyl-cyclohexyl)-acetic acid', 'Go 3450', '[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID', 'CI-945', 'Gabapentine [INN-French]', 'Gabapentinum [INN-Latin]', 'Neuontin', 'Sefelsa', 'Gabapentino [INN-Spanish]', 'DM-1796', 'GOE 2450', 'GOE 3450', 'CI 945', 'Therapentin-90', 'CCRIS 7210', '1-(Aminomethyl)-cyclohexaneacetic acid', 'DM-5689', 'HSDB 7364', 'Gabapentin-D10', 'EINECS 262-076-3', 'UNII-6CW7F3G59X', 'Gabarone', 'NSC-742194', 'BRN 2359739', 'CARBATIN', '6CW7F3G59X', 'DTXSID0020074', 'CHEBI:42797', '1126623-20-8', 'CHEMBL940', 'NSC-759254', 'GABAPENTIN; NEURONTIN', 'DTXCID5074', 'Gabapentin [USAN:USP:INN:BAN]', 'Gabapentino [Spanish]', 'NSC 742194', 'NSC 759254', 'NCGC00015466-08', 'Gabapen', 'CAS-60142-96-3', 'Gabapentin GR', 'Gabapentine (INN-French)', 'Gabapentinum (INN-Latin)', 'Gabapentino (INN-Spanish)', 'GABAPENTIN (MART.)', 'GABAPENTIN [MART.]', 'GABAPENTIN (USP-RS)', 'GABAPENTIN [USP-RS]', 'GBN', 'GABAPENTIN (EP IMPURITY)', 'GABAPENTIN [EP IMPURITY]', 'GABAPENTIN (EP MONOGRAPH)', 'GABAPENTIN [EP MONOGRAPH]', 'gabapentinium', 'gabapentin (Neurontin)', 'GABAPENTIN (USP MONOGRAPH)', 'GABAPENTIN [USP MONOGRAPH]', 'Gabapentin (USAN:USP:INN:BAN)', '(1-(aminomethyl)cyclohexyl)acetic acid', 'Neurontin (TN)', '1-(Aminomethyl)cyclohexaneacetate', 'SR-01000000019', 'Neurentin', 'SolutitionKits', 'Gabapentin-ER', 'Novo-Gabapentine', 'Gabapentin, solid', 'GraliseStarter Pack', 'DDS-2003', 'Prestwick_151', '1-(Aminomethyl)cyclohexaneaceticAcid', 'Gralise (TN)', 'MFCD00865286', 'Gabapentinum (Latin)', 'Tocris-0806', 'GABAPENTIN [MI]', 'Lopac-G-154', 'Gaba 300-EZS', 'GABAPENTIN [INN]', 'GABAPENTIN [JAN]', 'Prestwick0_000861', 'Prestwick1_000861', 'Prestwick2_000861', 'Prestwick3_000861', 'GABAPENTIN [HSDB]', 'GABAPENTIN [USAN]', 'G-154', 'GABAPENTIN [VANDF]', 'Gabapentin-d10, 1mg/mL', 'SCHEMBL8343', 'GABAPENTIN [WHO-DD]', 'Lopac0_000582', 'BSPBio_000901', 'Gabapentin (JAN/USP/INN)', 'MLS000069358', 'BIDD:GT0656', 'SPBio_002822', 'BPBio1_000993', 'GTPL5483', 'Gabapentin, 1mg/ml in Methanol', 'GABAPENTIN [ORANGE BOOK]', 'HMS1570N03', 'HMS2089J03', 'HMS2097N03', 'HMS2236O03', 'HMS3261F06', 'HMS3650A20', 'HMS3714N03', '1-aminomethyl cyclohexaneacetic acid', '1-aminomethylcyclohexane acetic acid', 'BCP25698', 'HY-A0057', '(1-Aminomethylcyclohexyl)acetic acid', '1-(aminomethyl)cyclohexanacetic acid', 'Tox21_110157', 'Tox21_500582', 'BDBM50080153', 'NSC742194', 's2133', '1-(aminomethyl)cyclohexyl-acetic Acid', 'AKOS000280865', 'Gabapentin (1.0 mg/mL in Methanol)', 'Tox21_110157_1', '1-Aminomethyl-1cyclohexane-acetic acid', 'AB07485', 'AC-1485', 'CCG-204671', 'CS-1545', 'DB00996', 'KS-1064', 'LP00582', 'SDCCGSBI-0050564.P002', '1-aminomethyl-1-cyclohexane-acetic acid', 'NCGC00015466-01', 'NCGC00015466-02', 'NCGC00015466-03', 'NCGC00015466-04', 'NCGC00015466-05', 'NCGC00015466-06', 'NCGC00015466-07', 'NCGC00015466-09', 'NCGC00015466-11', 'NCGC00015466-27', 'NCGC00016891-01', 'NCGC00021545-02', 'NCGC00021545-04', 'NCGC00021545-05', 'NCGC00261267-01', 'SMR000058311', 'SBI-0206904.P001', 'AE1 - Newer Anti-epileptic drug mixtures 1', 'AM20070538', 'EU-0100582', 'G0318', 'NS00000335', '10B - Known Drug Blood Quantification Sample', 'EN300-52516', '1ST10209D10-1000', 'C07018', 'D00332', 'Gabapentin 100 microg/mL in Acetonitrile:Methanol', 'L000733', 'Q410352', 'SR-01000000019-2', 'SR-01000000019-6', 'SR-01000000019-11', 'Z336079954', 'Gabapentin, European Pharmacopoeia (EP) Reference Standard', 'Gabapentin, United States Pharmacopeia (USP) Reference Standard', 'Gabapentin, Pharmaceutical Secondary Standard; Certified Reference Material', 'Gabapentin Hydrochloride', 'Gabapentin HCl', '60142-95-2', 'Gabapentin (hydrochloride)', '1-(Aminomethyl)cyclohexaneacetic acid HCl', 'Cyclohexaneacetic acid, 1-(aminomethyl)-, hydrochloride', 'N0PY5N5AFW', '2-(1-(aminomethyl)cyclohexyl)acetic acid hydrochloride', '60142-95-2 (HCl)', '2-[1-(aminomethyl)cyclohexyl]acetic acid hydrochloride', 'UNII-N0PY5N5AFW', '1-(Aminomethyl)cyclohexaneacetic acid hydrochloride', 'Neurontin HCl', 'EINECS 262-075-8', 'EC 262-075-8', 'SCHEMBL26730', '2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrochloride', 'CHEMBL542620', 'HY-A0057A', 'DTXSID80208880', 's1338', 'AKOS005217015', 'CCG-266634', 'CS-1636', 'AS-69871', 'NS00078374', 'A12679', '(1-aminomethyl)-cyclohexaneacetic acid hydrochloride', '1-(aminomethyl)-cyclohexaneacetic acid hydrochloride', '1-aminomethyl-1-cyclohexaneacetic acid hydrochloride', '1aminomethyl-1-cyclohexane-acetic acid hydrochloride', '1-(Aminomethyl)-cyclohexane-acetic acid hydrochloride', '1-aminomethyl-1-cyclohexane-acetic acid hydrochloride', 'Q27284357', 'F2173-0541', 'CYCLOHEXANEACETIC ACID, 1-(AMINOMETHYL)-, HYDROCHLORIDE (1:1)', 'gabapentin', 'Gabapentin (hydrochloride)', '60142-95-2']	171.125929	1.3702999999999994	positive	mcedrug	pluskal_fda_drugs_5006_B3_id
BYFMCKSPFYVMOU-UHFFFAOYSA-N	BYFMCKSPFYVMOU	O=C(O)COc1nn(Cc2ccccc2)c2ccccc12	O=C(O)COc1nn(Cc2ccccc2)c2ccccc12	bendazac	['bendazac', '20187-55-7', 'Bendazolic acid', 'Bindazac', '2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid', 'Zildasac', 'Versus', '2-((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid', 'Bendazaco', 'Bendazacum', 'Iwazac', '1-Benzylindazole-3-oxyacetic acid', 'AF 983', '((1-(Phenylmethyl)-1H-indazol-3-yl)oxy)acetic acid', 'EINECS 243-569-2', '[(1-Benzyl-1H-indazol-3-yl)oxy]acetic Acid', 'UNII-G4AG71204O', 'BRN 0893958', '((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid', 'Acetic acid, [[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-', '2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid', 'AF 1934 [LYSINE]', 'CHEBI:31257', 'G4AG71204O', 'MFCD00866158', 'ACETIC ACID, ((1-BENZYL-1H-INDAZOL-3-YL)OXY)-', 'Bindazac; Dogalina; Zildasac; Zildazac', 'Acetic acid, ((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-', '[[1-(Phenylmethyl)-1H-indazol-3-yl]oxy]acetic acid', 'Dogalina', 'Bendazacum [INN-Latin]', 'ACETIC ACID, 2-[[1-(PHENYLMETHYL)-1H-INDAZOL-3-YL]OXY]-', 'Bendazaco [INN-Spanish]', '2-(1-benzylindazol-3-yl)oxyacetic acid', '((1-Benzyl-1H-indazol-3-yl)oxy)essigsaeure', 'Bendazac [USAN:INN:BAN:JAN]', 'Iwazac (TN)', 'Bendaline (Salt/Mix)', 'BENDAZAC [USAN]', 'BENDAZAC [INN]', 'BENDAZAC [JAN]', 'BENDAZAC [MI]', 'BENDAZAC [MART.]', 'BENDAZAC [WHO-DD]', 'Bendazac lysine (Salt/Mix)', 'SCHEMBL25979', 'AF-1934 LYSINE', 'Bendazac (JAN/USAN/INN)', '(1-BENZYL-1H-INDAZOL-3-YLOXY)-ACETICACID', '5-23-11-00246 (Beilstein Handbook Reference)', 'AF 1934 (Salt/Mix)', 'AF 1934 FREE ACID', 'AF-1934 FREE ACID', 'Bendazac, >=98% (HPLC)', 'CHEMBL1089221', 'DTXSID1048334', 'BCP15554', 'AF-983', 's5361', 'AKOS000279916', 'AB07517', 'AC-6789', 'CCG-267264', 'DB13501', 'KS-1230', '[(1-Benzyl-3-indazolyl)oxy]acetic Acid', 'BB166154', 'HY-17480', 'SY014542', '1-Benzyl-3-[1-(carboxy)methoxy]indazole', 'B4223', 'CS-0009216', 'NS00026543', 'D01594', '[(1-BENZYL-1H-indazol-3-yl)-oxy]acetic acid', 'EN300-7361933', 'A814317', 'Q862414', 'J-013103', '2-(1-benzylindazol-3-yl)oxyacetic acid;2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid', 'ACETIC ACID, ((1-(PHENYLMETHYL)-1H-INDAZOL-3-YL)OXY)- (2) ((1-BENZYL-1H-INDAZOL-3-YL)OXY)ACETIC ACID.', 'Bendazac L-Lysine', '81919-14-4', 'bendazac', 'Bendazac L-Lysine', '81919-14-4']	282.100442	1.6024599999999996	both	mcedrug	pluskal_fda_drugs_5006_B3_id
BIDNLKIUORFRQP-XYGFDPSESA-N	BIDNLKIUORFRQP	CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C	CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C	fosinopril	['fosinopril', 'Fosenopril', 'C09AA09', '98048-97-6', 'SQ-28555', 'Fozitec', 'FOSINOPRIL [INN]', '(S)-fosinopril', 'FOSINOPRIL [MI]', 'FOSINOPRIL [VANDF]', 'FOSINOPRIL [WHO-DD]', 'BIDD:GT0229', 'GTPL6456', 'SCHEMBL5928355', 'CHEMBL3039598', 'FOSINOPRIL [ORANGE BOOK]', 'HY-B0690', 'DB00492', 'CS-0009588', 'Q62007820', '(4S)-4-Cyclohexyl-1-[2-[(R)-[(1S)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-L-proline', 'FOSINOPRIL SODIUM', 'Fosinopril (sodium)', 'Monopril', 'SQ 28555', '88889-14-9', 'Fosinopril sodium salt', 'Dynacil', 'NW2RTH6T2N', 'sodium;(2S,4S)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate', 'Fosinopril sodium [USAN]', 'FOSINOPRIL SODIUM [MART.]', 'FOSINOPRIL SODIUM [USP-RS]', 'FOSINOPRIL SODIUM [EP MONOGRAPH]', 'FOSINOPRIL SODIUM [USP IMPURITY]', 'FOSINOPRIL SODIUM [USP MONOGRAPH]', 'MONOPRIL HCT COMPONENT FOSINOPRIL SODIUM', 'FOSENOPRIL SODIUM', 'FOSINOPRIL SODIUM COMPONENT OF MONOPRIL HCT', 'CHEMBL3039596', 'HMS502N10', 'FOSINOPRIL SODIUM [VANDF]', 'TVTJZMHAIQQZTL-WATAJHSMSA-M', '01503944_FOSINOPRIL', 'FOSINOPRIL SODIUM [WHO-DD]', '(4S)-4-CYCLOHEXYL-1-((R)-((S)-1-HYDROXY-2-METHYLPROPOXY)(4-PHENYLBUTYL)PHOSPHINYL)ACETYL-L-PROLINE PROPIONATE (ESTER), SODIUM SALT', 'FOSINOPRIL SODIUM SALT [MI]', 'HY-B0382', 'AKOS025117347', 'FOSINOPRIL SODIUM [ORANGE BOOK]', 'L-PROLINE, 4-CYCLOHEXYL-1-(((2-METHYL-1-(1-OXOPROPOXY)PROPOXY)(4-PHENYLBUTYL)PHOSPHINYL)ACETYL)-, SODIUM SALT, (1(S*(R*)),2.ALPHA.,4.BETA.)-', 'fosinopril', 'Fosinopril (sodium)', '88889-14-9']	563.301189	6.066590000000006	both	mcedrug	pluskal_fda_drugs_5006_B3_id
HUHGPYXAVBJSJV-UHFFFAOYSA-N	HUHGPYXAVBJSJV	OCCN1CN(CCO)CN(CCO)C1	OCCN1CN(CCO)CN(CCO)C1	4719-04-4	"['4719-04-4', 'Actane', 'Grotan', 'Hexahydro-1,3,5-tris(hydroxyethyl)-s-triazine', ""2,2',2''-(1,3,5-triazinane-1,3,5-triyl)triethanol"", 'Triazinetriethanol', 'Grotan BK', 'Grotan B', 'Kalpur TE', '1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol', 'Onyxide 200', 's-Triazine-1,3,5-triethanol', 'Roksol T 1-7', 'Nipacide BK', 'Busan 1060', 'Grotan HD', 'Rancidity control agent', 'KM 200 (alcohol)', 'Hexahydro-1,3,5-tris(2-hydroxyethyl)-s-triazine', 'ETA 75', 'KM 200', 'OU2JEB22IE', '1,3,5-Tris(2-hydroxyethyl)hexahydro-s-triazine', 'NSC 516387', '1,3,5-Tris(2-hydroxyethyl)hexahydro-1,3,5-triazine', 'Hexahydro-1,3,5-tris(hydroxyethyl)triazine', 's-Triazine-1,3,5(2H,4H,6H)-triethanol', 'DTXSID7025394', '1,3,5-Tris(hydroxy-ethyl)s-hexahydrotriazine', 'KM-200', 'tris(N-hydroxyethyl) hexahydrotriazine', '1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazacyclohexane', 'NSC-516387', 'Bactraclean', 'Protectol HT', 'Acticide GR', 'Surcide D', 'Surcide P', 'Cobate C', 'Triadine 3', 'Bioban GK', 'Permachem OB 2', 'Busan 1506', 'Miliden X-2', 'Ottaform 204', 'Appolo-207', 'Caswell No. 481C', 'UNII-OU2JEB22IE', 'Hexahydro-1,3,5-tri(2-hydroxyethyl)-s-triazine', 'SCHEMBL125784', ""N,N',N''-Tris(2-hydroxyethyl)hexahydro-s-triazine"", 'CCRIS 6246', 'DTXCID405394', 'ETA-75', 'CHEMBL3561636', 'C9H21N3O3', '2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanol', 'EINECS 225-208-0', 'Tox21_303727', 'MFCD01678788', 'NSC516387', 'AKOS024462548', 'Tris-hydroxyethyl-hexahydro-S-triazine', 'CS-W018942', 'EPA Pesticide Chemical Code 083301', 'BRN 0124982', 'Hexahydro-1,5-tris(hydroxyethyl)triazine', 'NCGC00357283-01', 's-Triazine-1,5(2H,4H,6H)-triethanol', 'PD056846', 'CAS-4719-04-4', 'Hexahydro-1,5-tris(2-hydroxyethyl)triazine', '1,3,5-tris-hydroxyethyl perhydro-s-triazine', 'NS00007898', '1,3,5-TRIHYDROXYETHYLHEXAHYDROTRIAZINE', '1,5-Tris(2-hydroxyethyl)hexahydro-s-triazine', 'Hexahydro-1,3,5-triazine-1,3,5-triethanol', 'Hexahydro-1,3,5-tris(2-hydroxyethyl)triazine', '1,3,5-tris(2-Hydroxyethyl)perhydro-s-triazine', '1,5-Triazine-1,3,5(2H,4H,6H)-triethanol', 'EC 225-208-0', 'Hexahydro-1,5-tris(2-hydroxyethyl)-s-triazine', '1,3,5-Tris(2-hydroxyethyl)perhydro-s-tria-zine', 'Hexahydro-1,5-tris(2-hydroxypropyl)-s-triazine', '4-26-00-00010 (Beilstein Handbook Reference)', '1,5-Tris(2-hydroxyethyl)hexahydro-1,3,5-triazine', 'Q27285845', 'TRIS(.BETA.-HYDROXYETHYL)HEXAHYDRO-S-TRIAZINE', 'TRIS(N-HYDROXYETHYL) HEXAHYDROTRIAZINE [INCI]', '1,3,5-tris-(2-hydroxyethyl)-1,3,5-hexahydrotriazine', ""2,2',2''-(Hexahydro-1,3,5-triazine-1,3,5-triyl)triethanol"", '9041-08-1', 'Heparin, sodium salt', 'Nadroparin Sodium', 'Heparin sodium salt (MW 15kDa)', 'sodium;2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanolate', 'YOMTXLQWRQUKAK-UHFFFAOYSA-N', 'PD056845', 'Heparin (sodium salt) (MW 15kDa)', '4719-04-4', 'Heparin (sodium salt) (MW 15kDa)', '9041-08-1']"	219.158292	-2.244599999999997	missing	mcedrug	pluskal_fda_drugs_5006_B4_id
CKLJMWTZIZZHCS-REOHCLBHSA-N	CKLJMWTZIZZHCS	NC(CC(=O)O)C(=O)O	N[C@@H](CC(=O)O)C(=O)O	L-aspartic acid	['L-aspartic acid', 'aspartic acid', '56-84-8', 'H-Asp-OH', 'L-aspartate', 'Asparagic acid', '(2S)-2-aminobutanedioic acid', 'aspartate', 'Aspatofort', '(S)-2-Aminosuccinic acid', 'L-Aminosuccinic acid', 'L-Asparagic acid', 'Asparaginic acid', 'L-Asparaginic acid', '(S)-Aspartic acid', 'Aspartic acid, L-', '(2S)-Aspartic acid', '(S)-Aminobutanedioic acid', 'L-Aspartinsaeure', 'L-Asparaginsaeure', 'L-Asparaginsyra', 'Acidum asparticum', 'L-(+)-Aspartic acid', 'L-2-Aminobutanedioic acid', 'Aspartate, L-', 'Asparaginsaeure', 'L-Asp', '25608-40-6', '2-aminosuccinic acid', 'Aminosuccinic acid', 'Butanedioic acid, amino-, (S)-', 'Asparaginsaeure [German]', '(+)-Aspartic acid', '(L)-ASPARTIC ACID', 'Acido aspartico', 'Aspartic acid (VAN)', 'Acide aspartique', 'Asparagic acid (VAN)', '(S)-(+)-Aminosuccinic acid', 'Asparaginic acid (VAN)', 'Acide aspartique [INN-French]', 'Acido aspartico [INN-Spanish]', 'HSDB 1430', 'Deamidated asparagine', 'NSC 3973', 'AI3-04461', 'FEMA No. 3565', 'CCRIS 6181', 'Acidum asparticum [INN-Latin]', '6899-03-2', 'CHEBI:17053', 'BRN 1723530', 'UNII-30KYC7MIAI', '30KYC7MIAI', 'L( )-Aminobernsteinsaeure', 'L(+)-Aminobernsteinsaeure', 'asp', 'EINECS 200-291-6', '(S)-2-aminobutanedioic acid', 'C4H7NO4', 'Beta-L-Aspartic Acid', 'FEMA NO. 3656', 'MFCD00002616', '(S)-(+)-Aspartic acid', 'CHEMBL274323', 'DTXSID7022621', 'EC 200-291-6', '(S)-Aspartate', '(+)-Aspartate', 'ASPARTIC ACID (II)', 'ASPARTIC ACID [II]', 'L-Aspartic acid-13C4', '1-Amino-1,2-carboxyethane', 'asparaginsaure', '(S)-Aminobutanedioate', 'ASPARTIC ACID (MART.)', 'ASPARTIC ACID [MART.]', 'ASPARTIC ACID (USP-RS)', 'ASPARTIC ACID [USP-RS]', 'NSC3973', 'ASPARTIC ACID (EP IMPURITY)', 'ASPARTIC ACID [EP IMPURITY]', 'L-Asparticacid', 'l aspartic acid', 'ASPARTIC ACID (EP MONOGRAPH)', 'ASPARTIC ACID [EP MONOGRAPH]', 'ASPARTIC ACID (USP MONOGRAPH)', 'ASPARTIC ACID [USP MONOGRAPH]', 'L- Aspartic acid', 'ALANINE IMPURITY A (EP IMPURITY)', 'ALANINE IMPURITY A [EP IMPURITY]', 'Aspartic Acid [USAN:INN]', '(S)-Aminosuccinic Acid', 'LYSINE ACETATE IMPURITY A (EP IMPURITY)', 'LYSINE ACETATE IMPURITY A [EP IMPURITY]', '4-04-00-02998 (Beilstein Handbook Reference)', '39162-75-9', 'CHEBI:22660', 'Aminosuccinate', 'Asparagate', 'Asparatate', 'NSC-3973', 'aspartic acid,l', 'l-aspartic-acid', 'L-Asparagate', 'L-Aminosuccinate', 'Aspartic acid [USAN:USP:INN]', 'aspartate magnesium', '(L)-Aspartate', 'alpha-Aminosuccinate', '(2S)-Aspartate', 'L-(+)-Aspartate', '[3H]-L-aspartate', 'L-[14C]aspartate', 'L-Aspartic acid, 2', '[3H]L-aspartic acid', '(R)-2-aminosuccinate', '(S)-2-aminosuccinate', 'Tocris-0214', '[3h]-l-asp', '(S)-amino-Butanedioate', 'alpha-Aminosuccinic acid', '(S)-(+)-Aspartate', '[3H]-L-aspartic acid', 'L-Aspartic acid (9CI)', '2-Amino-3-methylsuccinate', 'Biomol-NT_000168', 'bmse000031', 'bmse000875', 'Aspartic acid (USP/INN)', 'ASPARTIC ACID [MI]', 'L-Aspartic acid (JP17)', 'SCHEMBL3231', '(S)-amino-Butanedioic acid', 'ASPARTIC ACID [INN]', 'L-Aspartic acid, >=98%', 'L-Aspartic acid, 99.0%', 'Lopac0_000133', 'ASPARTIC ACID [HSDB]', 'ASPARTIC ACID [INCI]', 'ASPARTIC ACID [USAN]', 'Aspartic acid, L- (8CI)', 'ASPARTIC ACID [VANDF]', 'Aspartic Acid (Aspartic Acid)', 'L-Aspartic acid (H-Asp-OH)', 'L-ASPARTIC ACID [FCC]', 'L-ASPARTIC ACID [JAN]', '(2S)-2-azanylbutanedioic acid', 'BPBio1_001128', 'DTXCID402621', 'GTPL3309', 'GTPL4534', 'ASPARTIC ACID [WHO-DD]', 'L-ASPARTIC ACID [FHFI]', 'BDBM18125', 'L-Aspartic acid, >=98%, FG', 'HMS3260K08', '.alpha.-Aminosuccinic acid, (L)-', '55443-54-4', 'HY-N0666', 'STR04614', 'Tox21_500133', 'HB0374', 'PDSP1_000819', 'PDSP2_000806', 'AKOS006239578', 'AKOS015853957', 'AM81585', 'CCG-204228', 'DB00128', 'LP00133', 'SDCCGSBI-0050121.P002', 'potassium aspartate and magnesium aspart', 'L-Aspartic acid (H-Asp-OH) USP grade', 'NCGC00024499-01', 'NCGC00024499-02', 'NCGC00024499-03', 'NCGC00024499-04', 'NCGC00024499-05', 'NCGC00024499-06', 'NCGC00024499-10', 'NCGC00260818-01', 'BP-13291', 'L-Aspartic acid, Vetec(TM) reagent grade', 'A0546', 'CS-0009701', 'EU-0100133', 'L-Aspartic acid, BioXtra, >=99% (HPLC)', 'NS00074191', 'S5632', 'EN300-64901', 'L-Aspartic acid, BioUltra, >=99.5% (T)', 'A 9256', 'A-9220', 'C00049', 'D00013', 'D70832', 'M03000', 'L-Aspartic acid, SAJ special grade, >=99.0%', 'A817928', 'A824434', 'L-Aspartic acid, reagent grade, >=98% (HPLC)', 'Q178450', 'SR-01000597734', 'SR-01000597734-3', 'F8889-8684', 'Z995084132', 'A4B5FB11-A4B6-4D75-9860-2ACF670700B9', 'Aspartic acid, European Pharmacopoeia (EP) Reference Standard', 'L-Aspartic acid, certified reference material, TraceCERT(R)', 'Aspartic acid, United States Pharmacopeia (USP) Reference Standard', 'L-Aspartic acid, BioReagent, suitable for cell culture, suitable for insect cell culture', 'L-Aspartic acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Aspartic acid, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'calcium l-aspartate', 'Calcium aspartate', 'Aspartate calcium', '10389-09-0', '21059-46-1', 'Aspartic acid (calcium)', 'Calcium aspartate anhydrous', 'calcium;(2S)-2-aminobutanedioate', 'L-Aspartic acid calcium salt (1:1)', 'L-Aspartic acid, calcium salt (1:1)', 'Aspartic acid, calcium salt (1:1), l-', 'T9680JD4IY', 'CHEBI:31337', 'Calcium-L-aspartate', 'CALCIUML-ASPARTATE', 'Ca-1-d1-aspartate', 'Calcium L-aspartate [JAN]', 'UNII-T9680JD4IY', 'EINECS 244-185-8', 'ASPARTIC ACID, CALCIUM SALT, L-', 'Calcium aspartate(food grade)', 'SCHEMBL120545', 'CALCIUM ASPARTATE [INCI]', 'CHEMBL2106115', 'HY-N0666B', 'DTXSID60908654', 'OPSXJNAGCGVGOG-DKWTVANSSA-L', 'ASPARTATE CALCIUM [WHO-DD]', 'AKOS015899585', 'CS-7641', 'NS00084475', 'NS00085802', 'G12115', 'Q27114279', 'L-aspartic acid', 'Aspartic acid (calcium)', '10389-09-0']	133.037508	-1.127	both	mcedrug	pluskal_fda_drugs_5006_B4_id
UCSJYZPVAKXKNQ-ZCTIVXDHSA-N	UCSJYZPVAKXKNQ	CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O	CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O	1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine	"[""1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine"", '1217442-17-5', 'Prestwick0_000321', 'Prestwick1_000321', 'Prestwick2_000321', 'Prestwick3_000321', 'BSPBio_000321', 'SPBio_002242', 'BPBio1_000355', 'CHEMBL1201194', 'ACon1_001297', 'HMS2090P05', 'RKL10092', 'BDBM50366387', 'NCGC00159339-03', 'NCGC00159339-10', 'NCGC00179603-01', 'NCGC00179603-02', 'EN300-27721792', 'N-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine', 'Streptomycin sulfate', '3810-74-0', 'Streptomycin sulfate salt', 'Streptomycini sulfas', 'Streptomycin (sulfate)', '1217463-38-1', ""Bis(1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine) tris(s"", 'Streptomycin Sesquisulfate Hydrate', 'Prestwick_451', 'Streptomycin sulfate 100 microg/mL in Water', 'streptomycin solu-tion', 'MFCD00037023', 'NSC 14083', 'CHEMBL3890185', 'Streptomycin sulfate salt, powder', 'HMS1569A03', 'HMS2096A03', 'HMS3713A03', 'Streptomycin sulfate salt, puriss.', 'CCG-220321', 'EN300-7400509', 'SR-01000872649', 'SR-01000872649-1', 'Streptomycin sulfate salt, plant cell culture tested', 'Streptomycin sulfate salt, tested according to Ph.Eur.', 'Z3379558532', 'Streptomycin sulfate, European Pharmacopoeia (EP) Reference Standard', 'Streptomycin sulfate salt, powder, BioReagent, suitable for cell culture', 'Streptomycin sulfate, United States Pharmacopeia (USP) Reference Standard', 'Streptomycin sulfate salt, powder, BioXtra, suitable for mouse embryo cell culture', 'bis(N-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine); tris(sulfuric acid)', ""D-Streptamine,O-2-deoxy-2-(methylamino)-a-L-glucopyranosyl-(12)-O-5-deoxy-3-C-formyl-a-L-lyxofuranosyl-(14)-N,N'-bis(aminoiminomethyl)-, sulfate(2:3) (salt)"", ""1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine"", 'Streptomycin (sulfate)', '3810-74-0']"	581.26567	-8.161100000000008	negative	mcedrug	pluskal_fda_drugs_5006_B4_id
OGBMKVWORPGQRR-UMXFMPSGSA-N	OGBMKVWORPGQRR	CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C)C(C)C	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C	Teriparatide rdna	['Teriparatide rdna', 'OGBMKVWORPGQRR-UMXFMPSGSA-N', 'PTH (1-34)', 'LY333334', 'LY-333334', 'Forteo', 'TERIPARATIDE', 'Parathar', '52232-67-4', 'Teriparatide acetate', 'Teriparatida', 'Teriparatidum', 'Teriparatidum [Latin]', 'Teriparatida [Spanish]', 'Human PTH (1-34)', 'UNII-10T9CSU89I', 'MN 10T', 'HSDB 7367', 'hPTH (1-34)', 'MN 10-T', 'Teriparatide [USAN:INN:BAN:JAN]', 'HPTH- (1-34)', 'ZT 034', '10T9CSU89I', 'CHEBI:135983', 'AKOS015994659', 'HS-2025', 'Teriparatide rdna', 'Teriparatide', '52232-67-4']	4115.130942	-15.942230000000295	missing	mcedrug	pluskal_fda_drugs_5006_B4_id
ZQPPMHVWECSIRJ-KTKRTIGZSA-N	ZQPPMHVWECSIRJ	CCCCCCCCC=CCCCCCCCC(=O)O	CCCCCCCC/C=C\CCCCCCCC(=O)O	oleic acid	"['oleic acid', '112-80-1', 'cis-9-Octadecenoic acid', 'oleate', 'Elaidoic acid', 'cis-Oleic acid', 'Wecoline OO', '(Z)-Octadec-9-enoic acid', 'Vopcolene 27', 'Glycon wo', 'Glycon RO', 'Oelsauere', 'Pamolyn 100', 'Groco 5l', 'Groco 2', 'Groco 4', 'Groco 6', 'Tego-oleic 130', 'Emersol 211', '9Z-Octadecenoic acid', 'Metaupon', 'Pamolyn', 'cis-Octadec-9-enoic acid', 'Industrene 105', 'Industrene 205', 'Industrene 206', 'Oleinic acid', 'Z-9-Octadecenoic acid', '9-Octadecenoic acid (Z)-', ""L'Acide oleique"", 'Emersol 210', 'Emersol 213', 'Emersol 6321', 'Extraolein 90', 'Oleine 7503', 'Elaic acid', 'Emersol 205', 'Emersol 233LL', '9-Octadecenoic acid (9Z)-', '9-Octadecenoic acid, (Z)-', 'Priolene 6906', 'White oleic acid', 'Hy-phi 1055', 'Hy-phi 1088', 'Hy-phi 2066', 'Hy-phi 2088', 'Hy-phi 2102', 'Wochem no. 320', '(9Z)-octadec-9-enoic acid', 'Extra Oleic 80R', 'Extra Oleic 90', 'Extra Oleic 99', 'Extra Olein 80', 'Extra Olein 90R', 'Lunac O-CA', 'Lunac O-LL', 'Lunac O-P', 'Emersol 220 white oleic acid', 'FEMA No. 2815', 'Priolene 6907', 'Priolene 6928', 'Priolene 6930', 'Priolene 6933', '9-octadecenoic acid', 'Emersol 6313NF', 'delta9-cis-Oleic acid', 'Oleic acid, pure', 'FEMA Number 2815', 'Oelsaeure', 'Oleic acid (natural)', 'Acide oleique', 'Caswell No. 619', 'Elainic acid', 'cis-Oleate', 'Emersol 221 low titer white oleic acid', 'K 52', '9-cis-Octadecenoic acid', '(9Z)-Octadecenoic acid', 'HSDB 1240', '(9Z)-9-Octadecenoic acid', 'Priolene 6936', 'CCRIS 682', 'NAA 35', 'CHEBI:16196', '9,10-Octadecenoic acid', '(Z)-9-Octadecanoic acid', 'UNII-2UMI9U37CP', '9-Octadecenoic acid, cis-', 'cis-delta(sup 9)-Octadecenoic acid', 'NSC 9856', 'NSC-9856', 'D 100', 'EINECS 204-007-1', '2UMI9U37CP', 'Edenor ATiO5', 'Edenor FTiO5', 'Oleic acid [NF]', 'EPA Pesticide Chemical Code 031702', 'Oleic acid, natural', 'Osteum', '9-octadecylenic acid', 'BRN 1726542', 'Emersol 213NF', 'Emersol 214NF', 'Emersol 233', 'OLEICACID', '18:1Delta9cis', 'cis-Delta(9)-octadecenoic acid', 'DTXSID1025809', 'AI3-01291', 'C18:1n-9', '.delta.9-cis-Oleic acid', '9-(Z)-octadecenoic acid', '9 Octadecenoic Acid', 'cis-.delta.9-Octadecenoate', 'FA 18:1', 'CHEMBL8659', 'cis-delta9-octadecenoic acid', 'Delta9-cis-Octadecenoic acid', 'DTXCID705809', 'cis-.delta.9-Octadecenoic acid', 'C18:1', 'NSC9856', '4-02-00-01641 (Beilstein Handbook Reference)', 'Oleic acid (NF)', 'ENDOCINE COMPONENT OLEIC ACID', 'MFCD00064242', '99148-48-8', 'C18:1 n-9', 'Octadec-9-enoic acid', 'NCGC00091119-02', 'cis 9 Octadecenoic Acid', '18:1 n-9', 'OLEIC ACID (II)', 'OLEIC ACID [II]', 'cis-9-octadecenoate', '(9Z)- Octadecenoic acid', '18:1(n-9)', 'OLEIC ACID (MART.)', 'OLEIC ACID [MART.]', 'Wecoline OO (VAN)', 'OLEIC ACID (EP MONOGRAPH)', 'OLEIC ACID [EP MONOGRAPH]', 'Acide oleique [French]', ""l'Acide oleique [French]"", 'CAS-112-80-1', 'SMR000326739', 'Sulfurized oleic acid', 'Sulphurized oleic acid', 'Oleic acid, sulfurized', 'Distoline', 'Oleinate', 'oleaic acid', 'Rapinic acid', '1gni', '1hms', '1vyf', '2lkk', 'Oleic acid Liquid', 'Lunac OA', 'Industrene 104', 'Z-9-Octadecenoate', 'EINECS 270-164-8', 'Oleic acid, p.a.', 'Pamolyn 125', 'Priolene 6900', '9,10-Octadecenoate', '9-Octadecenoic acid (Z)-, sulfurized', 'Oleic acid (8CI)', 'oleic acid extra pure', 'cis-Octadec-9-enoate', 'Pamolyn 100 FG', 'Pamolyn 100 FGK', '9-(Z)-octadecenoate', 'Emersol 7021', '9-Octadecenoic acid (9Z)-, sulfurized', '(Z)-9-Octadecanoate', 'Emersol 6313 NF', 'Emersol 6333 NF', 'Oleic acid-9,10-t', '(9Z)-9-Octadecenoate', 'z-octadeca-9-enoic acid', 'OLEIC ACID [MI]', 'INDUSTRENE 106', 'OLEIC ACID [FCC]', 'Epitope ID:187036', 'OLEIC ACID [FHFI]', 'OLEIC ACID [HSDB]', 'OLEIC ACID [INCI]', 'Oleic acid, natural, FCC', 'Emersol 220 White Oleate', 'OLEIC ACID [VANDF]', 'Oleic acid, technical grade', 'SCHEMBL1138', 'Fatty Acid 18:1 n-9', 'WLN: QV8U9-C', 'OLEIC ACID [USP-RS]', 'OLEIC ACID [WHO-DD]', 'MLS001056779', 'MLS002153498', 'MLS002454427', '9-octadecenoic acid, (9Z)-', 'FEMA NUMBER 2815.', '(9Z)-9-Octadecenoic acid #', 'GTPL1054', 'NAA 34', 'Oleic acid, analytical standard', 'CIS-9-OCTADECANOIC ACID', '9,10-OCTADECANOIC ACID', 'Oleic acid, >=93% (GC)', 'Oleic acid, >=99% (GC)', 'REGID_for_CID_445639', 'Oleic acid, natural, tech grade', 'DELTA(9)-CIS-OLEIC ACID', '1g74', 'HMS2234O13', 'HMS3649H21', 'HMS3885H18', 'Oleic acid, technical grade, 90%', 'HY-N1446', 'Tox21_111086', 'Tox21_201967', 'Tox21_303324', 'BDBM50150484', 'cis-9-Octadecenoic acid;Elainic acid', 'HSCI1_000362', 'LMFA01030002', 's4707', '9-Octadecenoic acid (9Z)- (9CI)', 'cis-9-Octadecenoic-9,10-3H2 acid', 'Emersol 221 Low Titer White Oleate', 'AKOS017343225', 'cis-.delta.(sup 9)-Octadecenoic acid', 'AT13415', 'CCG-267270', 'inverted exclamation markY99% (HPLC)', 'Oleic acid; (Z)-Octadec-9-enoic acid', 'USEPA/OPP Pesticide Code: 031702', '9-Octadecenoic-9,10-t2 acid, (Z)-', 'NCGC00091119-01', 'NCGC00091119-03', 'NCGC00257233-01', 'NCGC00259516-01', '68412-07-7', 'AC-33767', 'AS-16066', 'BP-24023', 'CIS-8-HEPTADECYLENECARBOXYLIC ACID', 'FA(18:1(9Z))', 'Oleic acid, SAJ first grade, >=70.0%', 'CIS-DELTA(SUP 9)-OCTADECANOIC ACID', 'Oleic acid, Selectophore(TM), >=99.0%', 'CS-0016886', 'NS00010823', 'O0011', 'O0180', 'OLEIC ACID (CONSTITUENT OF SPIRULINA)', 'C00712', 'D02315', 'EN300-306800', 'Oleic acid, from suet, natural, >=60% (GC)', 'AB00641912_08', 'OLEIC ACID (CONSTITUENT OF SAW PALMETTO)', '9-Octadecenoic-9,10-t2 acid, (9Z)- (9CI)', 'A894525', 'OLEIC ACID (CONSTITUENT OF FLAX SEED OIL)', 'Oleic acid, suitable for cell culture, BioReagent', 'Q207688', 'SR-01000780573', 'OLEIC ACID (CONSTITUENT OF BORAGE SEED OIL)', 'OLEIC ACID (CONSTITUENT OF SPIRULINA) [DSC]', 'SR-01000780573-6', '9-Octadecenoic acid(Z)-,oxidized,sulfonated,sodium salts', 'F0001-0262', 'OLEIC ACID (C18:1) (CONSTITUENT OF KRILL OIL)', 'OLEIC ACID (CONSTITUENT OF EVENING PRIMROSE OIL)', 'OLEIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]', 'Oleic acid, certified reference material, TraceCERT(R)', 'Z2412194967', 'Oleic acid, European Pharmacopoeia (EP) Reference Standard', '459CE4C0-C836-4249-8E2D-69874B714E9C', 'Oleic acid, United States Pharmacopeia (USP) Reference Standard', 'Oleic acid, meets analytical specification of Ph, Eur., 65.0-88.0% (GC)', 'Oleic Acid, Pharmaceutical Secondary Standard; Certified Reference Material', 'Oleic Acid-Water Soluble, powder, BioReagent, suitable for cell culture', 'Ole', 'Sodium oleate', '143-19-1', 'oleic acid', 'Sodium oleate', '143-19-1']"	282.25588	6.108500000000007	missing	mcedrug	pluskal_fda_drugs_5006_B4_id
AVKUERGKIZMTKX-NJBDSQKTSA-N	AVKUERGKIZMTKX	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	69-53-4	['69-53-4', 'Ampicillin', 'Aminobenzylpenicillin', 'Ampicillin acid', 'Amcill', 'Tokiocillin', 'Omnipen', 'Ampicillin Anhydrous', 'Ampicilline', 'Pentrexyl', 'Principen', 'Semicillin', 'Ultrabion', 'anhydrous ampicillin', 'Ampicillinum', 'Synpenin', 'Novo-ampicillin', 'D-Ampicillin', 'Bonapicillin', 'Totalciclina', 'Adobacillin', 'Amblosin', 'Ampicilina', 'Ampifarm', 'Ampipenin', 'Ampiscel', 'Amplacilina', 'Amplipenyl', 'Amplisom', 'Amplital', 'Britacil', 'Copharcilin', 'D-(-)-Ampicillin', 'Delcillin', 'Doktacillin', 'Duphacillin', 'Grampenil', 'Guicitrina', 'Norobrittin', 'Orbicilina', 'Penbristol', 'Penbrock', 'Penicline', 'Pentrexl', 'Rosampline', 'Roscillin', 'Servicillin', 'Sumipanto', 'Texcillin', 'Trifacilina', 'Ultrabron', 'Viccillin', 'Amfipen', 'Ampicil', 'Ampicin', 'Ampimed', 'Ampisyn', 'Ampivax', 'Ampivet', 'Binotal', 'Nuvapen', 'Penimic', 'Pentrex', 'Ponecil', 'Tolomol', 'Totapen', 'Vampen', 'Cimex', 'Supen', 'Ampicillin A', 'Ampicillin anhydrate', 'Penbritin', 'Pfizerpen A', 'SK-Ampicillin', 'Amipenix S', 'Ampi-bol', 'Amfipen V', 'Pen Ampil', 'QIDamp', 'Ampi-Tab', 'D-Cillin', 'Olin Kid', 'Ampi-Co', 'Ampichel', 'Campicillin', 'Divercillin', 'Lifeampil', 'Princillin', 'Racenacillin', 'Acillin', 'Ampikel', 'Amplin', 'Morepen', 'Pensyn', 'Semicillin R', 'Totacillin', 'Pen A', 'Ampy-Penyl', 'Ro-Ampen', 'Ampicillina', 'Penbritin paediatric', 'Austrapen', 'Bayer 5427', 'ABPC', 'Ampicillin, anhydrous', 'Ampicillina [DCIT]', 'D-(-)-alpha-Aminobenzylpenicillin', 'AB-PC', 'D-(-)-alpha-Aminopenicillin', 'AY-6108', 'Ampicilina [INN-Spanish]', 'Ampicilline [INN-French]', 'Ampicillinum [INN-Latin]', 'AB-PC Sol', 'Deripen', 'Wypicil', 'Alpen', 'BRL 1341', 'P-50', 'Redicilin', 'NSC-528986', 'KS-R1', 'Ampicillin (anhydrous)', 'BRL-1341', 'D-(-)-6-(alpha-Aminophenylacetamido)penicillanic acid', 'HI 63', '6-(D(-)-alpha-Aminophenylacetamido)penicillanic acid', 'NSC 528986', 'BA 7305', 'WY-5103', 'CHEBI:28971', 'HSDB 3009', 'Penicillin, (aminophenylmethyl)-', 'SQ 17382', 'EINECS 200-709-7', 'Guicitrine', 'Ampen', 'AY 6108', '6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', 'DTXSID4022602', 'UNII-7C782967RD', 'Ampicillin hydrate', 'MFCD00005175', 'Alpha-Aminobenzylpenicillin', '7C782967RD', 'WY 5103', 'MLS000028405', 'DTXCID202602', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-', 'Ukapen', 'EC 200-709-7', 'Pfizerpen-A', 'AMPI', 'NSC528986', '(2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'P 50', 'SMR000058352', 'Ampicillin Base', 'AMPICILLIN (IARC)', 'AMPICILLIN [IARC]', 'Penicillin, Aminobenzyl', 'AMPICILLIN (MART.)', 'AMPICILLIN [MART.]', '(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, D-(-)-', 'ampicillanyl', 'AMPICILLIN (EP MONOGRAPH)', 'AMPICILLIN [EP MONOGRAPH]', 'AMPICILLIN (USP MONOGRAPH)', 'AMPICILLIN [USP MONOGRAPH]', 'Ampicillin [USAN:BAN:INN:JAN]', '6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid', 'CAS-69-53-4', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID', '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-', 'Omnipen (TN)', 'Totacillin (sodium)', 'Aminobenzyl Penicillin', 'SULTAMICILLIN IMPURITY C (EP IMPURITY)', 'SULTAMICILLIN IMPURITY C [EP IMPURITY]', 'C16H19N3O4S', 'Ampicillin (USP/INN)', 'vidopen', 'Vidocillin', 'Marcillin', 'Pentritin', 'D-(-)-.alpha.-Aminobenzylpenicillin', '6beta-((2R)-2-amino-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid', 'Ampicillin,(S)', 'D(-)-ALPHA-AMINOBENZYLPENICILLIN', 'NCGC00018160-02', '(2S,5R,6R)-6-(((2R)-2-amino-2-phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-(((2R)-2-AMINO-2-PHENYLETHANOYL)AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID', '(2s,5r,6r)-6-((r)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', 'Ampicillin [USAN:USP:INN:BAN:JAN]', 'VICILLIN S', 'Spectrum_000050', '1h8s', 'AY  6108', 'AMPICILLIN [MI]', 'AMPICILLIN [INN]', 'D-a-Aminobenzylpenicillin', 'Opera_ID_1630', 'Prestwick0_000114', 'Prestwick1_000114', 'Prestwick2_000114', 'Prestwick3_000114', 'Spectrum2_000769', 'Spectrum3_000301', 'Spectrum4_000149', 'Spectrum5_000814', 'AMPICILLIN [HSDB]', 'AMPICILLIN [USAN]', 'AMPICILLIN [VANDF]', 'CHEMBL174', 'Epitope ID:115008', 'Epitope ID:116057', 'SCHEMBL3526', 'AMPICILLIN [USP-RS]', 'AMPICILLIN [WHO-DD]', 'AMPICILLIN [WHO-IP]', 'BSPBio_000128', 'BSPBio_001862', 'KBioGR_000598', 'KBioSS_000430', 'Anhydrous ampicillin (JP17)', 'MLS001074168', 'BIDD:GT0184', 'DivK1c_000466', 'D-(-)--Aminobenzylpenicillin', 'SPBio_000818', 'SPBio_002067', 'Ampicillin, analytical standard', 'D-(-)-a-Aminobenzylpenicillin', 'BPBio1_000142', 'CHEBI:53713', 'GTPL10896', 'KBio1_000466', 'KBio2_000430', 'KBio2_002998', 'KBio2_005566', 'KBio3_001362', 'J01CA01', 'S01AA19', 'NINDS_000466', 'ANHYDROUS AMPICILLIN [JAN]', 'HMS2090I11', 'HMS2233H23', 'Ampicillin acid; Principen; Amcill', 'AMPICILLINUM [WHO-IP LATIN]', 'HY-B0522', 'Tox21_113049', 'Tox21_301416', 'BDBM50350465', 'AMPICILLIN ANHYDROUS [WHO-IP]', 'AKOS015888156', 'Tox21_113049_1', 'AC-8805', 'DB00415', 'IDI1_000466', 'SMP1_000211', 'AMPICILLIN ANHYDROUS [GREEN BOOK]', 'NCGC00023282-05', 'NCGC00023282-06', 'NCGC00023282-21', 'NCGC00178944-03', 'NCGC00248937-01', 'NCGC00255127-01', 'BA166034', 'SBI-0051283.P003', '6-(a-Aminophenylacetamido)penicillanic acid', 'NS00120255', 'C06574', 'D00204', 'EN300-127654', '6-[D(-)-a-Aminophenylacetamido]penicillanic acid', 'A936108', 'AMPICILLIN ANHYDROUS,  PHARMACEUTICAL GRADE', 'Q244150', '6-D(-)-alpha-Aminophenylacetamido-penicillanic acid', 'Ampicillin 1000 microg/mL in Acetonitrile:Methanol', 'PIPERACILLIN SODIUM IMPURITY A [EP IMPURITY]', 'BRD-K68432770-001-08-0', 'Ampicillin, anhydrous, 96.0-100.5% (anhydrous basis)', 'Z1603854590', 'Ampicillin, United States Pharmacopeia (USP) Reference Standard', 'Anhydrous ampicillin, British Pharmacopoeia (BP) Reference Standard', 'Ampicillin, anhydrous, European Pharmacopoeia (EP) Reference Standard', '(2S,5R,6R)-6-(((R,E)-2-Amino-1-hydroxy-2-phenylethylidene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid', '(2S,5R,6R)-6-((2R)-2-Amino-2-phenylacetylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid', '(2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid', '(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC', '4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-((AMINOPHENYLACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.(S*)))-', '4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate,(2S,5R,6R)-', '6-[(Aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 9CI', '69-53-4', 'Ampicillin', '69-53-4']	349.109627	0.2633899999999995	both	mcedrug	pluskal_fda_drugs_5006_B4_id
ODKSFYDXXFIFQN-BYPYZUCNSA-N	ODKSFYDXXFIFQN	NC(N)=NCCCC(N)C(=O)O	NC(N)=NCCC[C@H](N)C(=O)O	L-arginine	['L-arginine', 'arginine', '74-79-3', 'L-(+)-Arginine', 'L(+)-Arginine', 'L-Arg', '(S)-2-Amino-5-guanidinopentanoic acid', 'H-Arg-OH', '(L)-Arginine', 'Arginina', 'ARGININE, L-', 'Arginine (VAN)', 'L-Arginin', 'Argininum [INN-Latin]', 'Arginina [INN-Spanish]', 'L-Ornithine, N5-(aminoiminomethyl)-', 'arg', 'L-alpha-Amino-delta-guanidinovaleric acid', '1-Amino-4-guanidovaleric acid', 'CCRIS 3609', '(S)-(+)-arginine', 'NSC 206269', 'CHEBI:16467', 'HSDB 1429', 'AI3-24165', '(S)-2-Amino-5-((aminoiminomethyl)amino)pentanoic acid', '(S)-2-Amino-5-guanidinovaleric acid', 'BRN 1725413', 'L-Norvaline, 5-((aminoiminomethyl)amino)-', '(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid', '(2S)-2-amino-5-carbamimidamidopentanoic acid', 'MFCD00002635', '2-amino-5-guanidinovaleric acid', 'CHEMBL1485', '(2S)-2-amino-5-guanidinopentanoic acid', '(S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid', '94ZLA3W45F', 'DTXSID6041056', 'Pentanoic acid, 2-amino-5-((aminoiminomethyl)amino)-, (S)-', '(2S)-2-amino-5-(carbamimidamido)pentanoic acid', 'L-Arginine, monohydrochloride', 'NSC-206269', 'C6H14N4O2', 'L-Norvaline, 5-[(aminoiminomethyl)amino]-', '4455-52-1', 'DTXCID4021056', 'Argininum', 'Pentanoic acid, 2-amino-5-[(aminoiminomethyl)amino]-, (S)-', 'Arginine [USAN:INN]', 'CAS-74-79-3', 'NSC203450', 'Arginine [USP:INN]', 'EINECS 200-811-1', '2-AMINO-5-GUANIDINO-PENTANOIC ACID', 'UNII-94ZLA3W45F', '3h-l-arginine', 'L-Arginine, labeled with tritium', '1laf', 'L-a-Amino-d-guanidinovaleric acid', 'NCGC00015064-02', '(S)-Arginine', 'L(+) arginine', 'L-Aryginine,(S)', 'H-Arg', 'L-(+) arginine', 'L(+)-Arginine;', 'L-Arginine (9CI)', 'Arginine (USP/INN)', 'Tocris-0663', '(2S)-2-amino-5-guanidino-pentanoic acid', 'ARGININE [HSDB]', 'ARGININE [INCI]', 'L-Arginine (JP17)', 'ARGININE [INN]', 'ARGININE [II]', 'ARGININE [MI]', 'ARGININE [VANDF]', 'GND', 'Lopac-A-5006', 'Arginine, L- (8CI)', 'ARGININE [MART.]', 'L-ARGININE [FCC]', 'L-ARGININE [JAN]', 'ARGININE [WHO-DD]', 'bmse000029', 'bmse000899', 'bmse000919', 'Epitope ID:140084', 'L-Arginine (H-Arg-OH)', 'L-ARGININE [FHFI]', 'EC 200-811-1', 'SCHEMBL1791', '2-amino-5-guanidinovalerate', 'Lopac0_000077', 'Arginine hydrochloride(USAN)', 'GTPL721', 'L-ARGININE [USP-RS]', '4-04-00-02648 (Beilstein Handbook Reference)', 'L-a-Amino-d-guanidinovalerate', 'ARGININE [EP IMPURITY]', 'US9138393, L-Arginine', 'US9144538, L-Arginine', '1-Amino-4-guanidovalerlic acid', 'ARGININE [EP MONOGRAPH]', 'ARGININE [USP MONOGRAPH]', 'BDBM21959', 'L-Arginine, 99%, FCC, FG', 'BDBM181132', 'HMS3260O15', 'N5-(aminoiminomethyl)-L-Ornithine', 'HY-N0455', 'L-Arginine, Vetec(TM), 98.5%', 'Tox21_113046', 'Tox21_500077', 'AC-083', 'L-2-Amino-5-guanidinopentanoic acid', 'L-alpha-Amino-delta-guanidinovalerate', 'L-Arginine, reagent grade, >=98%', 's5634', 'AKOS006239069', 'AKOS015854096', 'Tox21_113046_1', 'AM81500', 'CCG-204172', 'DB00125', 'LP00077', 'SDCCGSBI-0050065.P002', 'L-Arginine, 99%, natural, FCC, FG', '(s)-2-amino-5-guanidino-pentanoic acid', '5-[(aminoiminomethyl)amino]-L-Norvaline', 'NCGC00015064-01', 'NCGC00024715-01', 'NCGC00024715-02', 'NCGC00024715-03', 'NCGC00024715-04', 'NCGC00024715-05', 'NCGC00024715-10', 'NCGC00260762-01', 'AS-14190', 'L-Arginine, BioUltra, >=99.5% (NT)', 'SBI-0207062.P001', 'A0526', 'EU-0100077', 'L-Arginine, SAJ special grade, >=98.0%', 'NS00074187', 'EN300-73669', 'A 5006', 'C00062', 'D02982', 'L-Arginine, Vetec(TM) reagent grade, >=98%', 'LYSINE ACETATE IMPURITY F [EP IMPURITY]', 'M02981', '2-azaniumyl-5-(diaminomethyleneammonio)pentanoate', 'AB00374192_03', 'Norvaline, 5-[(aminoiminomethyl)amino]-, (L)-', 'A837397', 'A929348', 'Q173670', 'SR-01000075479', 'SR-01000597671', '(S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate', '(S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate', 'SR-01000075479-1', 'SR-01000597671-1', 'W-104410', '(S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid', 'Arginine, European Pharmacopoeia (EP) Reference Standard', '(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid', '7F15B0C7-356D-45D7-AC33-03AEE4394A0E', 'S-(+)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid', '(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoic acid', 'L-Arginine, United States Pharmacopeia (USP) Reference Standard', 'L-Arginine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s', 'L-Arginine, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-arginine', 'L-Arginine', '74-79-3']	174.111676	-1.548099999999999	positive	mcedrug	pluskal_fda_drugs_5006_B4_id
JDOZJEUDSLGTLU-VWUMJDOOSA-N	JDOZJEUDSLGTLU	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O	Prednisolone phosphate	['Prednisolone phosphate', '302-25-0', 'prednisolone sodium phosphate', 'PREDNISOLONE 21-PHOSPHATE', 'prednisolone 21-monophosphate', 'Prednisolone 21-(dihydrogen phosphate)', '[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate', '752SY38R6C', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(dihydrogen phosphate)', '125-02-0', 'Prednisolone Phosphoric Acid', 'UNII-752SY38R6C', 'EINECS 206-120-1', 'prednisolone-sodium-phosphate', 'SCHEMBL136773', 'PREDONINE-21-PHOSPHATE', 'CHEMBL1201231', 'DTXSID7047481', 'CHEBI:145705', 'DB14631', 'PREDNISOLONE PHOSPHATE [WHO-DD]', 'EN300-7481415', 'Q27266327', '11,17-dihydroxy-21-(phosphonooxy)-Pregna-1,4-diene-3,20-dione', '11beta,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate', 'PREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-21-(PHOSPHONOOXY)-, (11.BETA.)-', '{2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}phosphonic acid', 'Pediapred', 'Hydeltrasol', 'Phortisolone', 'Metreton', 'Orapred', 'Predair', 'Predsol', 'Prednisolone phosphate sodium', 'Inflamase Forte', 'Predair Forte', 'Codelsol', 'Inflamase', 'Millipred', 'Prednesol', 'Predsolan', 'Prozorin', 'Solucort', 'Optival', 'Inflamase Mild', 'Orapred ODT', 'Disodium prednisolone 21-phosphate', 'Prednisolone 21-phosphate disodium', 'Veripred 20', 'Prednisolone disodium phosphate', 'Sodium prednisolone phosphate', 'Predonema', 'Minims', 'UNII-IV021NXA9J', 'Cortisate-20', 'IV021NXA9J', 'prednisolone 21-disodium phosphate', 'EINECS 204-722-9', 'NSC-759187', 'CHEBI:8379', 'DTXSID2047480', 'NSC 759187', 'Prednisolone (disodium phosphate)', 'Prednisolone sodium phosphate [USP:JAN]', 'PREDNISOLONE (AS SODIUM PHOSPHATE)', 'SULSTER COMPONENT PREDNISOLONE SODIUM PHOSPHATE', 'PREDNISOLONE SODIUM PHOSPHATE COMPONENT OF SULSTER', 'NEO-HYDELTRASOL COMPONENT PREDNISOLONE SODIUM PHOSPHATE', 'PREDNISOLONE SODIUM PHOSPHATE COMPONENT OF NEO-HYDELTRASOL', 'Prednisolone sodium phosphate (USP:JAN)', 'PREDNISOLONE SODIUM PHOSPHATE (MART.)', 'PREDNISOLONE SODIUM PHOSPHATE [MART.]', 'PREDNISOLONE SODIUM PHOSPHATE (USP-RS)', 'PREDNISOLONE SODIUM PHOSPHATE [USP-RS]', 'PREDNISOLONE SODIUM PHOSPHATE (EP MONOGRAPH)', 'PREDNISOLONE SODIUM PHOSPHATE (USP MONOGRAPH)', 'PREDNISOLONE SODIUM PHOSPHATE [EP MONOGRAPH]', 'PREDNISOLONE SODIUM PHOSPHATE [USP MONOGRAPH]', 'Cortisate-20 (Veterinary)', 'Prednabene', 'Polypred', 'Predmix', 'Prednisol', 'OrapredODT', 'Ak-Pred', 'Pediapred (TN)', 'Key-Pred SP', 'Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, disodium salt, (11.beta.)-', 'Prednisolone 21-(disodium phosphate)', 'Prednis-A-Vet Injection', 'Prednisoloni natrii phosphas', 'SCHEMBL23563', 'prednisolone phosphate, sodium salt, (11beta)-isomer', 'CHEMBL1201014', 'DTXCID0027480', 'Prednisolone Sodium PhosphateODT', 'Prednisolone Sodium Phosphate ODT', 'VJZLQIPZNBPASX-OJJGEMKLSA-L', 'BCP11881', 'sodium 2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl phosphate', 'MFCD00083682', '11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(disodium phosphate)', 'AKOS025310687', 'Prednisolone 21-Phosphate Disodium Salt', 'Disodium Prednisolone 21-Phosphate, 98%', 'Prednisolone sodium phosphate (JP17/USP)', 'PREDNISOLONE SODIUM PHOSPHATE [JAN]', 'Prednisolone Sodium Phosphate Oral Solution', 'D3918', 'PREDNISOLONE SODIUM PHOSPHATE [VANDF]', 'PREDNISOLONE SODIUM PHOSPHATE [WHO-DD]', 'PREDNISOLONE SODIUM PHOSPHATE [WHO-IP]', 'D00981', 'T70172', 'PREDNISOLONE 21-DISODIUM PHOSPHATE [MI]', 'PREDNISOLONE SODIUM PHOSPHATE [GREEN BOOK]', 'PREDNISOLONE SODIUM PHOSPHATE [ORANGE BOOK]', 'PREDNISOLONI NATRII PHOSPHAS [WHO-IP LATIN]', 'Q27280910', 'disodium 11beta,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl phosphate', '11.BETA.,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-(DISODIUM PHOSPHATE', '11beta,17alpha-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl phosphate disodium', 'Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, disodium salt, (11beta)-', 'Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-(dihydrogen phosphate), disodium salt', 'sodium2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethylphosphate', 'Prednisolone phosphate', 'Prednisolone (disodium phosphate)', '125-02-0']	440.160005	1.6746	both	mcedrug	pluskal_fda_drugs_5006_B4_id
ONJQDTZCDSESIW-UHFFFAOYSA-N	ONJQDTZCDSESIW	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	Polidocanol	['Polidocanol', '3055-99-0', 'Nonaethylene glycol monododecyl ether', '3,6,9,12,15,18,21,24,27-Nonaoxanonatriacontan-1-ol', '9043-30-5', 'laureth-9', 'Asclera', 'genapol X-080', 'Dodecylnonaglycol', 'genapol(r) x-080', 'Aethoxy-sklerol', 'Nonaoxyethylene monododecyl ether', 'nonaethylene glycol monolauryl ether', 'VARITHENA', 'PEG-9 lauryl ether', 'DODECYL NONA ETHYLENE GLYCOL ETHER', 'CHEBI:46859', 'Macrogol 9 lauryl ether', '2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol', 'EINECS 221-284-4', 'dodecyl nonaoxyethylene ether', 'DTXSID5039721', 'C12-E9', 'MFCD00043375', 'NCGC00166290-02', 'genapol X 080', 'DTXCID3019721', 'CAS-3055-99-0', 'C12E9', 'Polidocanols', 'Polidocanol [INN:DCF:JAN]', 'Dodecyl nonaethylene glycol ether', 'Genapol X080', 'POELE', 'NIKKOL BL-9EX', '0AWH8BFG9A', '10XBIO', 'LAUROMACROGOL 450', 'SCHEMBL25580', 'MARLIPAL 24/90', 'CHEMBL1231723', 'ONJQDTZCDSESIW-UHFFFAOYSA-N', 'POLYOXYETHYLEN LAURYL ETHER', 'AMY22525', 'LAUROMACROGOL 400 (MART.)', 'Tox21_112394', 'MFCD00163738', 'AKOS028108701', 'Dodecylnonaoxyethylene glycol monoether', 'Tox21_112394_1', 'DB06811', 'NCGC00166290-01', 'NCGC00166290-03', '10XB-101', 'BS-51745', 'LAUROMACROGOL 400 (EP MONOGRAPH)', 'POLYOXYL 9 LAURYL ETHER (USP-RS)', 'HY-108294', 'CS-0028163', 'N1204', 'NS00013822', 'F20806', 'EN300-7457094', 'POLYETHYLENE GLYCOL MONOLAURYL ETHER (N=9)', 'SR-01000944476', 'J-018016', 'SR-01000944476-1', 'Nonaethylene glycol monododecyl ether, nonionic surfactant', 'Nonaethylene Glycol Monododecyl Ether [for Biochemical Research]', '9002-92-0', 'Polidocanol', 'Polidocanol', '9002-92-0']	582.434298	4.049000000000006	missing	mcedrug	pluskal_fda_drugs_5006_B5_id
HTQBXNHDCUEHJF-XWLPCZSASA-N	HTQBXNHDCUEHJF	CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(N)=O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O	Exenatide free base	['Exenatide free base', 'AC-2993LAR', 'ITCA-650', 'AC-2993A', 'DA-3091', 'AC-002993', 'LY-2148568', 'Exenatide', 'Exendin-4', '141758-74-9', 'Bydureon', 'Exendin 4', 'AC 2993', 'Bydureon Pen', 'ITCA 650', 'AC2993A', 'UNII-9P1872D4OL', 'HSDB 7789', 'Exenatide [USAN:INN:BAN:JAN]', 'PT302', 'AC 2993A', 'AC002993', 'C184H282N50O60S', 'DA 3091', 'Exenatide; Exendin-4', 'LY 2148568', 'SCHEMBL14634818', '(Ser-39 = C-terminal amide)', '9P1872D4OL', 'HB3157', 'AKOS015994651', 'HS-2012', 'HGEGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGAPPPS', 'Y-100006', 'Exendin 3 (Heloderma horridum), 2-glycine-3-L-glutamic acid-', 'Exenatide free base', 'Exendin-4', '141758-74-9']	4184.027307	-21.251590000000327	missing	mcedrug	pluskal_fda_drugs_5006_B5_id
IIDJRNMFWXDHID-UHFFFAOYSA-N	IIDJRNMFWXDHID	O=P(O)(O)C(O)(Cc1cnccc1)P(=O)(O)O	O=P(O)(O)C(O)(Cc1cnccc1)P(=O)(O)O	Risedronic acid	"['Risedronic acid', 'Risedronate', '105462-24-6', 'Atelvia', 'Ridron', 'Acido risedronico', 'Acide risedronique', 'Acidum risedronicum', 'Risedronic acid monohydrate', 'Benet', 'Acide risedronique [INN-French]', 'Acido risedronico [INN-Spanish]', 'Acidum risedronicum [INN-Latin]', 'HSDB 7326', 'NE 58019', 'NE-58095', '[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid', 'UNII-KM2Z91756Z', 'M05BA07', 'KM2Z91756Z', 'Risedronic acid (INN)', 'Risedronic acid [INN]', '(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid', 'Phosphonic acid, (1-hydroxy-2-(3-pyridinyl)ethylidene)bis-', 'Risedronic acid (Actonel)', 'CHEMBL923', 'CHEBI:8869', 'Phosphonic acid, [1-hydroxy-2-(3-pyridinyl)ethylidene]bis-', 'DTXSID2023563', '(1-hydroxy-1-phosphono-2-pyridin-3-yl-ethyl)phosphonic acid', '1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID', '2-(3-pyridinyl)-1-hydroxyethane diphosphonic acid', 'RIS', '(1-hydroxy-2-pyridin-3-ylethane-1,1-diyl)bis(phosphonic acid)', 'Risedronic acid [INN:BAN]', 'RISEDRONIC ACID (MART.)', 'RISEDRONIC ACID [MART.]', 'Acide risedronique (INN-French)', 'Acido risedronico (INN-Spanish)', 'Acidum risedronicum (INN-Latin)', '(1-hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl)bis(phosphonic acid)', '(1-Hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl)diphosphonic acid', 'Bisphosphonate 1', '[1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid', 'Ridron (TN)', 'Risdronate', 'Risedronsaure', 'SR-05000001495', 'Acide risedroniqe', '(1-Hydroxy-2-(3-pyridyl)ethylidene)diphosphonic acid', 'RISEDRONATE [VANDF]', 'SCHEMBL18378', 'RISEDRONIC ACID [MI]', 'BIDD:GT0010', 'RISEDRONIC ACID [HSDB]', 'DTXCID303563', 'GTPL3176', 'JMC515594 Compound 64', 'BDBM12576', 'AMY3524', 'RISEDRONIC ACID [WHO-DD]', 'IIDJRNMFWXDHID-UHFFFAOYSA-N', 'HMS2090C21', 'HMS3741A17', 'BCP13805', 'HY-B0148', 'MFCD00867080', 's1874', 'AKOS015892564', 'AC-1295', 'CS-1964', 'DB00884', 'NCGC00386377-01', 'AS-13584', 'FT-0642593', 'NS00001842', 'C08233', 'D08484', 'EN300-117266', 'AB01275490-01', 'AB01275490_02', 'A801245', 'Q408724', 'SR-05000001495-1', '2-(3-pyridyl)-1-hydroxyethane-1,1-bisphosphonic acid', 'Z1501485357', '1-hydroxy-2-(pyridin-3-yl)ethane-1,1-diyldiphosphonic acid', ""Phosphonic acid, P,P'-[1-hydroxy-2-(3-pyridinyl)ethylidene]bis-"", '1-Hydroxy-2-(3-pyridinyl)ethylidenebisphosphonicacidmonohydrate;Risedronic acid monohydrate', 'Risedronate sodium', '115436-72-1', 'Sodium risedronate', 'Actonel', 'Risedronic acid sodium salt', 'Risedronate (sodium)', 'Risedronic acid monosodium salt', 'Risedronate monosodium', 'NE 58095', 'RISEDRONIC ACID SODIUM', 'OFG5EXG60L', 'risedronate sodium anhydrous', 'NE-58095 ANHYDROUS', '115436-72-1 (sodium)', 'NSC-722598', 'NSC-759280', 'Sodium trihydrogen (1-hydroxy-2-(3-pyridyl)ethylidene)diphosphonate', 'Actonel (TN)', 'Phosphonic acid, (1-hydroxy-2-(3-pyridinyl)ethylidene)bis-, monosodium salt', 'sodium hydrogen (1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl)phosphonate', '(1-Hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl)bis(phosphonic acid) sodium salt', 'Sodium hydrogen [1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonate', 'Risedronate sodium [USAN]', '122458-82-6', 'UNII-OFG5EXG60L', 'Optinate', 'Acrel', 'Sodium trihydrogen [1-hydroxy-2-(3-pyridyl)ethylidene]diphosphonate', 'Risedronate sodium [USAN:USP]', 'Optinate Septimum', 'Monosodium Risedronate', 'Risedronate sodium salt', 'Monosodium (1-hydroxy-2-(3-pyridinyl)ethylidene)bisphosphonate', 'NE 58095 Sodium', 'Risedronate sodium (USP)', 'CHEMBL1654', 'SCHEMBL18377', 'Risedronate sodium, min 97%', 'CHEBI:8868', 'DTXSID20924178', 'DRFDPXKCEWYIAW-UHFFFAOYSA-M', 'RISEDRONATE SODIUM [VANDF]', 'RISEDRONATE SODIUM [MART.]', 'BCP22742', 'HY-B0119', 'RISEDRONATE SODIUM [USP-RS]', 'RISEDRONATE SODIUM [WHO-DD]', 'AC-732', 'MFCD01706268', 's1428', 'AKOS015833432', 'AB09807', 'CCG-213235', 'CS-1883', 'NSC 722598', 'NSC 759280', 'RISEDRONATE SODIUM [ORANGE BOOK]', 'NCGC00346521-01', 'AC-20120', 'AS-13309', 'RISEDRONATE SODIUM [USP MONOGRAPH]', 'FT-0631078', 'M2289', 'RISEDRONIC ACID MONOSODIUM SALT [MI]', 'D00942', 'H11438', 'AB01274790-01', 'Q-201723', 'Q27285633', '2-(3-Pyridinyl)-2-hydroxyethylidene-1,1-bisphosphonate', 'Monosodium 1-Hydroxy-2-(3-pyridyl)ethylidene-1,1-diphosphonate', '1-hydroxy-2-(3-pyridinyl) ethylidene bis-phosphonic acid monosodium salt', ""P,P'-[1-Hydroxy-2-(3-pyridonyl)ethylidene]bis-phosphonic acid sodium salt"", 'Phosphonic acid, (1-hydroxy-2-(3-pyridinyl)ethylidene)bis-, disodium salt', 'Phosphonic acid, (2-hydroxy-2-(3-pyridinyl)ethylidene)bis-, disodium salt', 'Risedronate sodium, United States Pharmacopeia (USP) Reference Standard', 'Risedronate sodium;Risedronic Acid Sodium;NE-58095; NE 58095; NE58095', 'sodium hydrogen-1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethylphosphonate', 'sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate', 'Risedronate sodium 2.5-hydrate, European Pharmacopoeia (EP) Reference Standard', 'Risedronate Sodium, Pharmaceutical Secondary Standard; Certified Reference Material', 'Risedronic acid (sodium)', 'Risedronic acid', 'Risedronic acid (sodium)', '115436-72-1']"	283.001075	-0.42911	missing	mcedrug	pluskal_fda_drugs_5006_B5_id
LDCYZAJDBXYCGN-UHFFFAOYSA-N	LDCYZAJDBXYCGN	NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	56-69-9	['56-69-9', '5-hydroxytryptophan', '5-Hydroxy-DL-tryptophan', 'DL-5-Hydroxytryptophan', '2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid', '114-03-4', '5-HTP', 'DL-Hydroxytryptophan', '(+-)-5-Hydroxytryptophan', 'DL-5-HTP', '5-Hydroxytryptophan DL-form', 'D,L-5-hydroxytryptophan', 'Tryptophan, 5-hydroxy-', '5-hydroxy l-tryptophan', 'NSC-92523', '(+/-)-5-Hydroxytryptophan', '5-hydroxytryptophan (5-HTP)', 'CHEBI:28171', '9181P3OI6N', '5-hydroxy tryptophan', 'MFCD00005651', 'DL-Pretonine', '72572-98-6', 'Dl-oxitriptan', 'USAF CB-96', '5-hydroxytryptophan, dl-', '5-Hydroxytryptophan L form', 'HSDB 4295', 'NCI-C56644', 'Tryptophan, 5-hydroxy-, dl', '5-22-14-00278 (Beilstein Handbook Reference)', 'EINECS 200-284-8', 'Tryptophan, 5-hydroxy-, L-', 'NSC 92523', 'BRN 0088199', 'DL-Tryptophan, 5-hydroxy-', 'H-L-Trp(5-OH)-OH', 'UNII-9181P3OI6N', '5-Hydroxytryptophan #', '5-HTP/5-Hydroxytryptophan', '5-hydroxytryptophan(5-HTP)', 'SCHEMBL43242', 'MLS006011926', '2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoicacid', '(.+-.)-5-Hydroxytryptophan', 'CHEMBL162789', '5-Hydroxytryptophan, AldrichCPR', 'SCHEMBL19871232', '5-HYDROXYTRYPTOPHAN [MI]', 'DTXSID50859863', 'HMS3372G05', 'HMS3656M11', 'HMS3884H15', 'WLN: T56 BMJ D1YZVQ GQ', '5-HYDROXYTRYPTOPHAN [HSDB]', 'HY-N0122', 'NSC92523', 's2374', 'AKOS003382640', 'AKOS016050369', 'CCG-235444', 'NCGC00015526-02', 'NCGC00015526-04', 'AC-13632', 'AC-23979', 'SMR000326745', 'SY030569', 'SY048412', 'VS-03256', 'A2320', 'CS-0007832', 'NS00093559', 'SW219417-1', 'C01017', 'DL-2-Amino-3-(5-hydroxyindolyl)propionic acid', 'EN300-244707', 'H-8280', 'N88462', 'SR-01000003309', 'Q-102914', 'SR-01000003309-1', 'Q27103541', '56-69-9', '5-Hydroxytryptophan', '56-69-9']	220.084792	-0.1176400000000004	negative	mcedrug	pluskal_fda_drugs_5006_B5_id
WUKZPHOXUVCQOR-UHFFFAOYSA-N	WUKZPHOXUVCQOR	CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21	CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21	Azasetron	['Azasetron', 'Nazasetron', '123040-69-7', '123039-99-6', 'Azasetron [INN]', '(R)-Azasetron', '77HC7URR9Z', '6-Chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide', 'DTXSID7045651', 'Azasetron (INN)', '2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-', 'NCGC00024563-02', 'Y-25130', 'DTXCID5025651', 'CAS-123040-69-7', 'seroton', 'AZASETRON [MI]', 'Biomol-NT_000105', 'UNII-77HC7URR9Z', 'AZASETRON [WHO-DD]', 'SCHEMBL17190', 'BPBio1_001397', 'GTPL2285', 'CHEMBL1598608', 'SCHEMBL13186328', 'ARAZASETRON, (+/-)-', 'CHEBI:91712', 'Tox21 110906', 'Tox21_110906', 'AKOS015964402', 'Tox21_110906_1', 'SB18701', '(+-)-6-Chloro-3,4-dihydro-4-methyl-3-oxo-N-3-quinuclidinyl-2H-1,4-benzoxazine-8-carboxamide', '(- )-6-Chloro-3,4-dihydro-4-methyl-3-oxo-N-3-quinuclidinyl-2H-1,4-benzoxazine-8-carboxamide', 'NCGC00024563-03', 'NCGC00024563-04', 'NCGC00024563-05', 'NS00126468', 'D07481', 'AB00640014_08', 'Q4832285', 'BRD-A44133049-001-01-5', 'BRD-A68360487-003-01-0', '6-chloro-3,4-dihydro-4-methyl-3-oxo-N-(3-quinuclidinyl)-2H-1,4-benzoxazine-8-carboxamide', '6-chloro-3,4-dihyro-4-methyl-3-oxo-N-(3-quinuclidinyl)-2H-1,4-benzoxazine-8-carboxamide', 'N-(1-azabicyclo[2.2.2]octan-8-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide', '(+)-6-Chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide', '(+/-)-6-CHLORO-3,4-DIHYDRO-4-METHYL-3-OXO-N-3-QUINUCLIDINYL-2H-1,4-BENZOXAZINE-8-CARBOXAMIDE', '(-)-6-Chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide', '123040-95-9', 'N-1-Azabicyclo[2.2.2]oct-3-yl-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide', 'azasetron hydrochloride', '123040-16-4', 'Azasetron HCl', 'Serotone', 'Y-25130 hydrochloride', '141922-90-9', 'Azasetron (hydrochloride)', 'D-erythro-Sphingosine (Brain, Porcine)', 'AZASETRONHYDROCHLORIDE', 'Azasetron hydrochloride [JAN]', '123040-93-7', '477243-03-1', '123040-96-0', '2BSS7XL60S', '123040-94-8', 'Y-25130 HCl', '2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, hydrochloride (1:1)', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochloride', '6-chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide hydrochloride', 'Azasetron hydrochloride (JAN)', '2H-1,4-Benzoxazine-8-carboxamide,N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-,monohydrochloride, (+)-', '2H-1,4-Benzoxazine-8-carboxamide,N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-,monohydrochloride, (-)-', 'SMR000466285', 'UNII-2BSS7XL60S', 'Y 25130', '(+)-Azasetron hydrochloride', '(-)-Azasetron hydrochloride', 'Serotone (TN)', 'Azasetron hydrochlorid', 'Nazasetron hydrochloride', 'Azastron Hydrochloride ,(S)', '2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, monohydrochloride', 'MLS000758245', 'MLS001424223', 'MLS006011207', 'SCHEMBL442156', 'CHEMBL4303332', 'CHEBI:31246', 'DTXSID00924358', 'DBMKBKPJYAHLQP-UHFFFAOYSA-N', 'AMY33416', 'BCP12756', 'EX-A5779', 'HY-B0068', 'YEA04016', 'AZASETRON HYDROCHLORIDE [MI]', 'MFCD00209913', 's2106', 'AKOS005766024', 'AKOS015914040', 'AC-6811', 'AZASETRON HYDROCHLORIDE [MART.]', 'CCG-101059', 'CCG-268475', 'NC00309', 'AZASETRON HYDROCHLORIDE [WHO-DD]', '2H-1,4-Benzoxazine-8-carboxamide, 3,4-dihydro-N-1-azabicyclo(2.2.2)oct-3-yl-6-chloro-4-methyl-3-oxo-, monohydrochloride', 'AS-75079', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide hydrochloride', 'ARAZASETRON HYDROCHLORIDE, (+/-)-', 'FT-0602906', 'FT-0662373', 'FT-0688447', 'FT-0689462', '2-(4-Chlorophenoxy)pyridine-3-carbonylchloride', 'D01613', 'A805009', 'SR-01000597808', 'J-004884', 'J-004885', 'J-519607', 'SR-01000597808-1', 'Q27254532', '4-([4-(4-METHYLOXY-PHENYL)-PIPERAZIN-1-YL]-PHENYL)-CARBAMICACIDPHENYLESTER', '(+)-6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydrochloride', '(-)-6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydrochloride', '(-)-6-Chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide hydrochloride', '6-chloro-3,4-dihydro-4-methyl-3-oxo-N-(3-quinuclidinyl)-2H-1,4-benzoxazine-8-carboxamide hydrochloride', '6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydrochloride', 'N-(1-Azabicyclo[2.2.2]oct-3-yl)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide hydrochloride', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloranyl-4-methyl-3-oxidanylidene-1,4-benzoxazine-8-carboxamide hydrochloride', 'N-(1-Azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboximidic acid--hydrogen chloride (1/1)', 'N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide hydrochloride', 'N-1-Azabicyclo[2.2.2]-oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide Hydrochloride', 'Azasetron', 'Azasetron (hydrochloride)', '123040-16-4']	349.119319	0.6214700000000006	positive	mcedrug	pluskal_fda_drugs_5006_B5_id
YNBADRVTZLEFNH-UHFFFAOYSA-N	YNBADRVTZLEFNH	COC(=O)c1cnccc1	COC(=O)c1cnccc1	METHYL NICOTINATE	['METHYL NICOTINATE', '93-60-7', 'methyl pyridine-3-carboxylate', 'Nikomet', 'Methylnicotinate', 'Methyl-nicotinate', 'Nicometh', 'Nicotinic acid methyl ester', 'Methyl 3-pyridinecarboxylate', '3-(Methoxycarbonyl)pyridine', '3-Pyridinecarboxylic acid, methyl ester', 'Heat spray', '3-Picolinic acid methyl ester', 'Nicotinic acid, methyl ester', '3-(Carbomethoxy)pyridine', 'm-(Methoxycarbonyl)pyridine', 'FEMA No. 3709', 'Methyl nicotinate [USAN]', 'NSC 13126', '3PyrCOOMe', 'Heat spray (TN)', '3-Carbomethoxypyridine', 'NSC-13126', '7B1AVU9DJN', 'Methyl nicotinate (USAN)', '3-Pyridinecarboxylic acid methyl ester', 'DTXSID7044471', 'MFCD00006388', 'NCGC00159479-02', 'Methyl ester of pyridine-3-carboxylic acid', 'WLN: T6NJ CVO1', 'DTXCID5024471', 'CAS-93-60-7', 'EINECS 202-261-8', 'UNII-7B1AVU9DJN', 'BRN 0113951', 'AI3-19241', 'methyl nicotinoate', 'nicotinato de metila', 'nicotinato de metilo', 'nicotinato di metile', 'nicotinate de methyle', 'Methyl nicotinate, 99%', 'methylpyridine-3-carboxylate', 'SCHEMBL24566', '5-22-02-00059 (Beilstein Handbook Reference)', 'METHYL NICOTINATE [MI]', 'CHEMBL379845', 'METHYL NICOTINATE [FHFI]', 'METHYL NICOTINATE [INCI]', 'FEMA 3709', 'METHYL NICOTINATE [VANDF]', 'CHEBI:134761', 'METHYL NICOTINATE [MART.]', 'Methyl nicotinate, >=99%, FG', 'HMS1775A18', 'METHYL NICOTINATE [WHO-DD]', 'CS-D1355', 'HY-B1695', 'NSC13126', 'Tox21_111702', 'Tox21_302038', 'NSC403799', 's6231', 'Methyl nicotinate, analytical standard', 'AKOS000119439', 'Tox21_111702_1', 'DB13882', 'GS-3032', 'NSC-403799', 'METHYL NICOTINATE [EP MONOGRAPH]', 'pyridine-3-carboxylic acid methyl ester', 'NCGC00159479-03', 'NCGC00159479-05', 'NCGC00255708-01', 'AC-22482', 'AM20061626', 'FT-0645164', 'N0086', 'NS00013858', 'EN300-17782', 'Methyl nicotinate Methyl 3-pyridinecarboxylate', 'Methyl nicotinate, puriss., >=99.0% (GC)', 'D04991', 'D87532', 'AC-907/25014170', 'SR-01000944497', 'Q-201381', 'Q3341206', 'SR-01000944497-1', 'METHYL NICOTINATE;METHYL 3-PYRIDINECARBOXYLATE', 'Z57036282', 'F0001-2240', 'Methyl nicotinate, European Pharmacopoeia (EP) Reference Standard', 'InChI=1/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H', 'Methyl Nicotinate, Pharmaceutical Secondary Standard; Certified Reference Material', 'METHYL NICOTINATE', 'Methyl nicotinate', '93-60-7']	137.047678	0.8134899999999998	positive	mcedrug	pluskal_fda_drugs_5006_B5_id
XGALLCVXEZPNRQ-UHFFFAOYSA-N	XGALLCVXEZPNRQ	COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1	Gefitinib	"['Gefitinib', '184475-35-2', 'Iressa', 'ZD1839', 'Irressat', 'N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine', 'gefitinib (zd1839)', 'ZD 1839', 'ZD-1839', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine', 'gefitinibum', 'CCRIS 9011', 'UNII-S65743JHBS', 'Gefitinib (GMP)', 'NSC-759856', 'N-(3-Chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine', 'S65743JHBS', 'DTXSID8041034', 'CHEBI:49668', ""4-(3'-Chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline"", 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine', 'MFCD04307832', 'CHEMBL939', 'DTXCID6021034', 'NSC715055', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine', 'NSC 759856', 'Gefitinib [USAN]', 'NCGC00159455-02', 'GEFITINIB (MART.)', 'GEFITINIB [MART.]', 'N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine', '3-Chloro-4-Fluoro-N-[(4z)-7-Methoxy-6-(3-Morpholin-4-Ylpropoxy)quinazolin-4(1h)-Ylidene]aniline', 'C22H24ClFN4O3', 'GEFITINIB (EP MONOGRAPH)', 'GEFITINIB [EP MONOGRAPH]', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-', 'Iressa(TM)', 'IRE', 'Iressa (TN)', 'CAS-184475-35-2', 'SR-00000000262', 'Gefitinib (JAN/USAN/INN)', 'Gefitinib [USAN:INN:BAN]', 'Gefitini; Iressa', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine', 'gefitinib (iressa)', 'Iressa (AstraZeneca)', 'nchembio866-comp14', 'Kinome_3321', 'Kinome_3322', 'GEFITINIB [INN]', 'GEFITINIB [JAN]', 'GEFITINIB [MI]', 'GEFITINIB [VANDF]', 'GEFITINIB [WHO-DD]', 'SCHEMBL7866', 'Gefitinib,ZD-1839,Iressa', 'GEFITINIB [EMA EPAR]', 'KBioSS_002241', 'MLS003899193', 'CU-00000000396-1', 'BDBM5447', 'cid_123631', 'GTPL4941', 'GEFITINIB [ORANGE BOOK]', 'Gefitinib, >=98% (HPLC)', 'L01XE02', 'BCPP000221', 'HMS2089B19', 'HMS3244M21', 'HMS3244M22', 'HMS3244N21', 'HMS3295A21', 'HMS3413H08', 'HMS3654A07', 'HMS3677H08', 'HMS3714A05', 'HMS3748E17', 'Pharmakon1600-01502274', 'BCP01365', 'Tox21_111683', 'HY-50895G', 'NSC759856', 'NSC800105', 's1025', 'AKOS000280752', 'Tox21_111683_1', 'AB20814', 'AC-1556', 'BCP9000718', 'CCG-220642', 'CS-0124', 'DB00317', 'KS-1204', 'NSC-715055', 'NSC-800105', '4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-(3-morpholinopropoxy)quinazoline', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-4-morpholin)propoxy)-', '6-(3-morpholinopropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine', 'NCGC00159455-03', 'NCGC00159455-04', 'NCGC00159455-05', 'NCGC00159455-06', 'NCGC00159455-08', 'NCGC00159455-09', 'NCGC00159455-14', 'BCB03_000781', 'BG164498', 'HY-50895', 'SMR002204119', 'SY002154', 'AM20090619', 'CS-0622782', 'FT-0602325', 'G0546', 'NS00006312', 'SW199108-4', 'D01977', 'EN300-123024', 'G-4408', 'K00240', 'AB01273954-01', 'AB01273954-02', 'AB01273954-03', 'AB01273954_04', 'A812870', 'Q417824', 'Q-201149', 'SR-00000000262-2', 'SR-00000000262-3', 'Gefitinib, EuropePharmacopoeia (EP) Reference Standard', 'Z1546610485', ""4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)-quinazoline"", 'Gefitinib for system suitability, EuropePharmacopoeia (EP) Reference Standard', '(3-CHLORO-4-FLUORO-PHENYL)-[7-METHOXY-6-(3-MORPHOLIN-4-YL-PROPOXY)-QUINAZOLIN-4-YL]-AMINE', 'Gefitinib hydrochloride', '184475-55-6', 'gefitinib hcl', 'Gefitinib (hydrochloride)', 'ZD-1839 hydrochloride', 'Gefitinib hydrochloride salt', 'N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;hydrochloride', '4-Quinazolinamine,N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-,monohydrochloride', '4-(3-chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline hydrochloride', 'ZD1839 hydrochloride', 'SCHEMBL11776', 'DTXSID10597850', 'BCP05217', 'HY-50895A', 'MFCD00952718', 's5098', 'AKOS015900843', 'BCP9000719', 'CCG-269572', 'CS-1587', '4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazolinehydrochloride', 'AS-19174', 'F84968', 'A926796', 'J-011820', '4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-, monohydrochloride', 'N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine--hydrogen chloride (1/1)', 'Gefitinib', 'Gefitinib (hydrochloride)', '184475-55-6']"	446.152097	2.1611400000000005	both	mcedrug	pluskal_fda_drugs_5006_B5_id
ODKSFYDXXFIFQN-BYPYZUCNSA-N	ODKSFYDXXFIFQN	NC(N)=NCCCC(N)C(=O)O	NC(N)=NCCC[C@H](N)C(=O)O	L-arginine	['L-arginine', 'arginine', '74-79-3', 'L-(+)-Arginine', 'L(+)-Arginine', 'L-Arg', '(S)-2-Amino-5-guanidinopentanoic acid', 'H-Arg-OH', '(L)-Arginine', 'Arginina', 'ARGININE, L-', 'Arginine (VAN)', 'L-Arginin', 'Argininum [INN-Latin]', 'Arginina [INN-Spanish]', 'L-Ornithine, N5-(aminoiminomethyl)-', 'arg', 'L-alpha-Amino-delta-guanidinovaleric acid', '1-Amino-4-guanidovaleric acid', 'CCRIS 3609', '(S)-(+)-arginine', 'NSC 206269', 'CHEBI:16467', 'HSDB 1429', 'AI3-24165', '(S)-2-Amino-5-((aminoiminomethyl)amino)pentanoic acid', '(S)-2-Amino-5-guanidinovaleric acid', 'BRN 1725413', 'L-Norvaline, 5-((aminoiminomethyl)amino)-', '(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid', '(2S)-2-amino-5-carbamimidamidopentanoic acid', 'MFCD00002635', '2-amino-5-guanidinovaleric acid', 'CHEMBL1485', '(2S)-2-amino-5-guanidinopentanoic acid', '(S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid', '94ZLA3W45F', 'DTXSID6041056', 'Pentanoic acid, 2-amino-5-((aminoiminomethyl)amino)-, (S)-', '(2S)-2-amino-5-(carbamimidamido)pentanoic acid', 'L-Arginine, monohydrochloride', 'NSC-206269', 'C6H14N4O2', 'L-Norvaline, 5-[(aminoiminomethyl)amino]-', '4455-52-1', 'DTXCID4021056', 'Argininum', 'Pentanoic acid, 2-amino-5-[(aminoiminomethyl)amino]-, (S)-', 'Arginine [USAN:INN]', 'CAS-74-79-3', 'NSC203450', 'Arginine [USP:INN]', 'EINECS 200-811-1', '2-AMINO-5-GUANIDINO-PENTANOIC ACID', 'UNII-94ZLA3W45F', '3h-l-arginine', 'L-Arginine, labeled with tritium', '1laf', 'L-a-Amino-d-guanidinovaleric acid', 'NCGC00015064-02', '(S)-Arginine', 'L(+) arginine', 'L-Aryginine,(S)', 'H-Arg', 'L-(+) arginine', 'L(+)-Arginine;', 'L-Arginine (9CI)', 'Arginine (USP/INN)', 'Tocris-0663', '(2S)-2-amino-5-guanidino-pentanoic acid', 'ARGININE [HSDB]', 'ARGININE [INCI]', 'L-Arginine (JP17)', 'ARGININE [INN]', 'ARGININE [II]', 'ARGININE [MI]', 'ARGININE [VANDF]', 'GND', 'Lopac-A-5006', 'Arginine, L- (8CI)', 'ARGININE [MART.]', 'L-ARGININE [FCC]', 'L-ARGININE [JAN]', 'ARGININE [WHO-DD]', 'bmse000029', 'bmse000899', 'bmse000919', 'Epitope ID:140084', 'L-Arginine (H-Arg-OH)', 'L-ARGININE [FHFI]', 'EC 200-811-1', 'SCHEMBL1791', '2-amino-5-guanidinovalerate', 'Lopac0_000077', 'Arginine hydrochloride(USAN)', 'GTPL721', 'L-ARGININE [USP-RS]', '4-04-00-02648 (Beilstein Handbook Reference)', 'L-a-Amino-d-guanidinovalerate', 'ARGININE [EP IMPURITY]', 'US9138393, L-Arginine', 'US9144538, L-Arginine', '1-Amino-4-guanidovalerlic acid', 'ARGININE [EP MONOGRAPH]', 'ARGININE [USP MONOGRAPH]', 'BDBM21959', 'L-Arginine, 99%, FCC, FG', 'BDBM181132', 'HMS3260O15', 'N5-(aminoiminomethyl)-L-Ornithine', 'HY-N0455', 'L-Arginine, Vetec(TM), 98.5%', 'Tox21_113046', 'Tox21_500077', 'AC-083', 'L-2-Amino-5-guanidinopentanoic acid', 'L-alpha-Amino-delta-guanidinovalerate', 'L-Arginine, reagent grade, >=98%', 's5634', 'AKOS006239069', 'AKOS015854096', 'Tox21_113046_1', 'AM81500', 'CCG-204172', 'DB00125', 'LP00077', 'SDCCGSBI-0050065.P002', 'L-Arginine, 99%, natural, FCC, FG', '(s)-2-amino-5-guanidino-pentanoic acid', '5-[(aminoiminomethyl)amino]-L-Norvaline', 'NCGC00015064-01', 'NCGC00024715-01', 'NCGC00024715-02', 'NCGC00024715-03', 'NCGC00024715-04', 'NCGC00024715-05', 'NCGC00024715-10', 'NCGC00260762-01', 'AS-14190', 'L-Arginine, BioUltra, >=99.5% (NT)', 'SBI-0207062.P001', 'A0526', 'EU-0100077', 'L-Arginine, SAJ special grade, >=98.0%', 'NS00074187', 'EN300-73669', 'A 5006', 'C00062', 'D02982', 'L-Arginine, Vetec(TM) reagent grade, >=98%', 'LYSINE ACETATE IMPURITY F [EP IMPURITY]', 'M02981', '2-azaniumyl-5-(diaminomethyleneammonio)pentanoate', 'AB00374192_03', 'Norvaline, 5-[(aminoiminomethyl)amino]-, (L)-', 'A837397', 'A929348', 'Q173670', 'SR-01000075479', 'SR-01000597671', '(S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate', '(S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate', 'SR-01000075479-1', 'SR-01000597671-1', 'W-104410', '(S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid', 'Arginine, European Pharmacopoeia (EP) Reference Standard', '(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid', '7F15B0C7-356D-45D7-AC33-03AEE4394A0E', 'S-(+)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid', '(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoic acid', 'L-Arginine, United States Pharmacopeia (USP) Reference Standard', 'L-Arginine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s', 'L-Arginine, from non-animal source, meets EP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-Arginine hydrochloride', '1119-34-2', 'Arginine Hydrochloride', 'L-Arginine monohydrochloride', 'L-ARGININE HCL', '15595-35-4', 'H-Arg-OH.HCl', 'Arginine HCl', 'Argamine', 'Argivene', 'Detoxargin', 'Levargin', 'Minophagen A', 'R-Gene', 'Arginine monohydrochloride', 'Tivortin', 'R-gene 10', 'L-(+)-Arginine monohydrochloride', 'Arginine, hydrochloride, L-', '(S)-2-Amino-5-guanidinopentanoic acid hydrochloride', 'UNII-F7LTH1E20Y', 'L-Arginine (hydrochloride)', 'NSC 7914', 'EINECS 214-275-1', 'Arginine monochloride', 'F7LTH1E20Y', 'MFCD00064550', 'NSC 203450', 'L-(+)-Arginine Hydrochloride', 'AI3-18300', '(S)-(+)-Arginine hydrochloride', 'NSC-7914', 'L(+)-Arginine hydrochloride', 'NSC-203450', 'EC 214-275-1', 'L-Arginine, hydrochloride (1:1)', 'L-Arginine, monohydrochloride, L-', 'ARGININE, L-, HYDROCHLORIDE', '(2S)-2-amino-5-carbamimidamidopentanoic acid hydrochloride', 'Hydrochloride, arginine', 'L-arginine, hydrochloride', 'MFCD00166393', '(S)-(+)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid monohydrochloride', 'ARGININE HYDROCHLORIDE (MART.)', 'ARGININE HYDROCHLORIDE [MART.]', 'ARGININE HYDROCHLORIDE (USP-RS)', 'ARGININE HYDROCHLORIDE [USP-RS]', 'R-gene (TN)', '(+)-L-Arginine hydrochloride', 'ARGININE HYDROCHLORIDE (EP MONOGRAPH)', 'ARGININE HYDROCHLORIDE [EP MONOGRAPH]', 'L-Arginine hydrochloride (VAN)', 'ARGININE HYDROCHLORIDE (USP MONOGRAPH)', 'ARGININE HYDROCHLORIDE [USP MONOGRAPH]', 'Arginine Hydrochloride [USAN:JAN]', 'C6H15ClN4O2', 'NSC7914', '(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride', 'L-Argininexhydrochloride', 'nBu-PArg(20)*HCl', 'nBu-PArg(50)*HCl', 'l-arginine monochlorhydrate', 'nBu-PArg(100)*HCl', 'L-Arginine HCl (L-Arg)', 'ARGININE HCL [INCI]', 'SCHEMBL44977', 'Arginine hydrochloride (USP)', 'CHEMBL1200381', 'CHEBI:31235', 'HY-N0455A', 'DTXSID20883650', 'L-Arginine hydrochloride (JP17)', 'ARGININE HYDROCHLORIDE [MI]', 'ARGININE HYDROCHLORIDE [USAN]', 'CCG-43265', 's3174', 'ARGININE HYDROCHLORIDE [VANDF]', 'AKOS015906195', 'AKOS015924214', 'L-ARGININE HYDROCHLORIDE [JAN]', 'AM81503', 'ARGININE HYDROCHLORIDE [WHO-DD]', 'CS-2046', 'DS-2054', 'AC-23975', 'L-ARGININE MONOHYDROCHLORIDE [FCC]', 'ARGININE HYDROCHLORIDE [ORANGE BOOK]', 'A0528', 'CS-0368604', 'NS00085581', 'A-8580', 'D01126', 'D70773', 'EN300-249105', 'A802447', 'Arginine Hydrochloride (L-Arginine Hydrochloride)', 'L-Arginine monohydrochloride, Vetec(TM), 98.5%', 'J-521633', 'SR-01000075479-3', 'Q27277776', 'L-Arginine hydrochloride, SAJ special grade, >=99.0%', 'L-Arginine monohydrochloride, BioUltra, >=99.5% (AT)', 'L-Arginine monohydrochloride, Vetec(TM) reagent grade, >=98%', 'L-Arginine monohydrochloride, reagent grade, >=98% (HPLC), powder', 'Arginine hydrochloride, British Pharmacopoeia (BP) Reference Standard', 'Arginine hydrochloride, European Pharmacopoeia (EP) Reference Standard', 'L-Arginine monohydrochloride, certified reference material, TraceCERT(R)', 'Arginine Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Arginine monohydrochloride, not synthetic, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%', 'L-arginine', 'L-Arginine (hydrochloride)', '1119-34-2']	174.111676	-1.548099999999999	both	mcedrug	pluskal_fda_drugs_5006_B5_id
ODKSFYDXXFIFQN-UHFFFAOYSA-N	ODKSFYDXXFIFQN	NC(N)=NCCCC(N)C(=O)O	NC(N)=NCCCC(N)C(=O)O	DL-Arginine	['DL-Arginine', '7200-25-1', 'Arginine, DL-', '2-amino-5-guanidinopentanoic acid', 'L(+)-Arginine', 'MFCD00063117', 'FL26NTK3EP', '7004-12-8', 'DL-2-Amino-5-guanidinopentanoic acid', 'DL-Arginine, free base', 'H-DL-Arg-OH', 'D(-)-Arginine', 'C6H14N4O2', 'arginin', 'D-Arg', 'WLN: MUYZM3YZVQ &GH', '(+-)-Arginine', 'Arginine monohydrochloride, L-(+)-', 'UNII-FL26NTK3EP', '2-amino-5-carbamimidamidopentanoic acid', 'Harg', 'CCRIS 8597', 'DL arginine', '3h-arginine', 'Arginine #', 'NCGC00015064-02', 'Amino acid(Arg-)', 'L-arginine;Arginine', 'EINECS 230-571-3', 'arginine + ornithine', 'DL-Arginine Hydrate', 'L-ARGININE,', 'Arg130', 'SCHEMBL1790', 'SCHEMBL290308', 'DTXSID8022618', 'SCHEMBL13337955', 'CHEBI:29016', 'Ornithine, N5-(aminoiminomethyl)-', 'BCP29342', 'BCP34416', 'HY-N0454', 'DL-Arginine, >=97.0% (NT)', 'NSC206269', 's5549', 'AKOS001042136', 'AKOS016050614', 'AKOS022902523', 'AM81501', 'CCG-266392', 'Norvaline, 5-[(aminoiminomethyl)amino]-', 'AS-14180', 'SY018359', 'SY061688', '2-amino-5-(carbamimidamido)pentanoic acid', 'CS-0008983', 'NS00005927', 'EN300-34006', 'A-8570', 'A-8571', 'C02385', 'L000918', 'H-D-Arg-OH;(R)-2-amino-5-guanidinopentanoic acid', 'Pentanoic acid, 2-amino-5-[(aminoiminomethyl)amino]-', 'Q27104032', 'Z56896349', '(S)-(+)-Arginine; 2-Amino-5-guanidinovaleric acid; 2-Amino-5-guanidinopentanoic acid', 'InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10', 'DL-Arginine', 'DL-Arginine', '7200-25-1']	174.111676	-1.548099999999999	positive	mcedrug	pluskal_fda_drugs_5006_B6_id
LKCWBDHBTVXHDL-RMDFUYIESA-N	LKCWBDHBTVXHDL	NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	amikacin	['amikacin', '37517-28-5', 'Amikacinum', 'Amicacin', 'Lukadin', 'amikacine', 'Amikacina', 'Amikavet', 'Amikin', 'Arikace', 'Amikacillin', 'Mikavir', 'Potentox', 'Antibiotic BB-K 8', 'Amukin', 'Amikacine [INN-French]', 'Amikacinum [INN-Latin]', 'Amikacina [INN-Spanish]', 'Amikacin Base', 'BB-K8', 'Kaminax', 'Amikozit', '1-N-(L(-)-gamma-Amino-alpha-hydroxybutyryl)kanamycin A', 'CHEBI:2637', 'BAY 41-6551', 'HSDB 3583', 'Arikayce liposomal', 'Amikacin free base', 'EINECS 253-538-5', 'Briclin', 'NSC 177001', 'UNII-84319SGC3C', 'DTXSID3022586', 'Amiglyde-V', '84319SGC3C', 'NSC-177001', 'Amikacin [USP:INN:BAN]', 'ANTIBIOTIC BB-K8', 'DTXCID002586', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-6))-N(sup 3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine', 'MAT2501', 'N1-[(S)-4-Amino-2-hydroxybutyryl]kanamycin A', '37517-28-5 (free base)', 'Amikacin Dihydrate', 'NSC177001', '(2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide', 'AMK', 'BB-K 8', 'NCGC00093350-02', 'Amikacine (INN-French)', 'Amikacinum (INN-Latin)', 'Amikacina (INN-Spanish)', 'AMIKACIN (MART.)', 'AMIKACIN [MART.]', 'AMIKACIN (USP-RS)', 'AMIKACIN [USP-RS]', 'Amikacin (USP:INN:BAN)', '(S)-4-amino-N-((1R,2S,3S,4R,5S)-5-amino-2-(((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4-(((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide', 'O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine', 'AMIKACIN (EP MONOGRAPH)', 'AMIKACIN [EP MONOGRAPH]', 'AMIKACIN (USP MONOGRAPH)', 'AMIKACIN [USP MONOGRAPH]', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide', 'Amikacin (USP/INN)', 'SR-01000722004', 'NCGC00093350-05', 'Amikacin,(S)', '(2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide', 'AKN', 'Amikacin; 6-O-(3-Amino-3-deoxy-?-d-glucopyranosyl)-4-O-(6-amino-6-deoxy-?-d-glucopyranosyl)-1-N-[(2S)-4-amino-2-hydroxybutanoyl]-2-deoxy-d-streptamine', 'Amikacinum (Latin)', 'Amikin (Disulfate)', 'MFCD00883675', 'AT03 - Amikacin', 'BAY41-6551', 'Amikacin (free base)', 'nktr-061', 'AMIKACIN [HSDB]', 'AMIKACIN [INN]', 'AMIKACIN [JAN]', 'AMIKACIN [MI]', 'AMIKACIN [VANDF]', 'Prestwick3_000395', 'AMIKACIN [WHO-DD]', 'AMIKACIN [WHO-IP]', 'CHEMBL177', 'SCHEMBL2985', 'CAS-37517-28-5', 'BSPBio_000609', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4))-N1-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-', 'BPBio1_000671', 'TD1 - Therapeutic Drug mixture', 'GTPL10894', 'HY-B0509A', 'D06AX12', 'J01GB06', 'S01AA21', 'AMIKACINUM [WHO-IP LATIN]', 'Tox21_111201', 'BDBM50237603', 'MFCD11045969', 'AKOS005383276', 'Tox21_111201_1', 'DB00479', 'NCGC00093350-03', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide', 'AS-76985', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-N(sup 1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4))-N(sup 1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-', 'O-3-Amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[6-amino-6-deoxy-.alpha.-D-glucopyranosyl-(1->4)]-1-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-D-streptamine', 'AB00513828', 'NS00006181', 'C06820', 'D02543', 'AB00513828_06', 'Amikacin, Antibiotic for Culture Media Use Only', 'EN300-7481440', 'A823716', 'Q408529', 'SR-01000722004-6', 'W-106531', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide', '(2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S', '(S)-4-amino-N-((1R,2S,3S,4R,5S)-5-amino-2-((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4-((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide', ',6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-N(SUP 1)-(4-AMINO-2-HYDROXY-1-OXOBUTYL)-2-DEOXY-, (S)-', 'D-Streptamine, O-3-amino-3-deoxy-.alpha.-D-glucopyranosyl-(1->6)-O-[6-amino-6-deoxy-.alpha.-D-glucopyranosyl-(1->4)]-N1-[(2S)-4-amino-2-hydroxy-1-oxobutyl]-2-deoxy-', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.4))-N1-((2S)-4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-', 'O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6))-N(SUP 3)-(4-AMINO-L-2-HYDROXYBUTYRYL)-2-DEOXY-L-STREPTAMINE', 'O-3-AMINO-3-DEOXY-alpha-D-GLUCOPYRANOSYL-(1->4)-O-(6-AMINO-6-DEOXY-alpha-D-GLUCOPYRANOSYL-(1->6))-N(SUP 3)-(4-AMINO-L-2-HYDROXYBUTYRYL)-2-DEOXY-L-STREPTAMINE', 'Amikacin disulfate', 'AMIKACIN SULFATE', '39831-55-5', 'Pierami', 'Amikacin bis(sulphate)', 'Amikacin sulphate', 'Arikayce', 'amikacin disulphate', 'Biodacyn', 'Amikacin (disulfate)', 'Amikacin disulfate salt', 'Amikacin (as sulfate)', 'N6M33094FD', 'Amikacin sulfate salt(1:2)', 'NSC-755846', 'Amikafur', 'Amitrex', 'Chemacin', 'Fabianol', 'Likacin', 'Biklin', 'Kancin-Gap', 'Antibiotic BB-K8 sulfate', '(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide disulfate', '(S)-4-amino-N-((1R,2S,3S,4R,5S)-5-amino-2-(((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4-(((2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide bis(sulfate)', 'Amikacin (sulfate)', 'O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine sulfate (1:2)', 'NN-K 8', 'EINECS 254-648-6', 'Amikan', 'UNII-N6M33094FD', 'Amikacini sulfas', 'MFCD00167475', 'Amikacin sulfate [USAN:USP:JAN]', 'Amikin (TN)', 'AMIKIN IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'AMIKACIN SULFATE IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER', 'BAY-416651 sulfate', 'AMIKACIN SULFATE [MI]', 'AMIKACIN SULFATE [JAN]', 'Amikacin sulfate (JP17/USP)', 'CHEBI:2638', 'SCHEMBL1649432', 'AMIKACIN SULFATE [USAN]', 'AMIKACIN SULFATE [VANDF]', 'CHEMBL4208954', 'HY-B0509B', 'AMIKACIN SULFATE [MART.]', 'AMIKACIN SULFATE [USP-RS]', 'AMIKACIN SULFATE [WHO-DD]', 'AMIKACINI SULFAS [WHO-IP]', 'FXKSEJFHKVNEFI-GCZBSULCSA-N', 'DTXSID601045247', 's3065', 'AMIKACIN SULFATE [GREEN BOOK]', 'AKOS025310105', 'AMIKACIN SULFATE [EP IMPURITY]', 'AMIKACIN SULFATE [ORANGE BOOK]', 'AMIKACIN SULFATE [EP MONOGRAPH]', 'CCG-270466', 'CS-3493', 'NSC 755846', 'AMIKACIN SULFATE [USP MONOGRAPH]', 'AS-13777', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-4))-N(sup 1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-, sulfate (1:2)(salt)', 'O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1-6))-N(sup 3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine sulfate (1:2)', 'NS00088998', 'D00865', 'Q27105754', 'Amikacin sulfate, European Pharmacopoeia (EP) Reference Standard', 'Amikacin disulfate salt, potency: 674-786 mug per mg (as amikacin base)', 'Amikacin sulfate, United States Pharmacopeia (USP) Reference Standard', 'Amikacin for system suitability, European Pharmacopoeia (EP) Reference Standard', 'Amikacin Sulfate, Pharmaceutical Secondary Standard; Certified Reference Material', 'Amikacin sulfate; 6-O-(3-Amino-3-deoxy-a-d-glucopyranosyl)-4-O-(6-amino-6-deoxy-a-d-glucopyranosyl)-1-N-[(2S)-4-amino-2-hydroxybutanoyl]-2-deoxy-d-streptamine sulfate', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-N(SUP 1)-(4-AMINO-2-HYDROXY-1-OXOBUTYL)-2-DEOXY-, (S)-, SULFATE (1:2) (SALT)', 'D-STREPTAMINE, O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-N(SUP 1)-(4-AMINO-2-HYDROXY-1-OXOBUTYL)-2-DEOXY-, (S)-, SULPHATE (1:2) (SALT)', 'D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.4))-N1-((2S)-4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, sulfate (1:2) (salt)', 'O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6))-N(SUP 3)-(4-AMINO-L-2-HYDROXYBUTYRYL)-2-DEOXY-L-STREPTAMINE SULFATE (1:2)', 'O-3-AMINO-3-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(6-AMINO-6-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->6))-N(SUP 3)-(4-AMINO-L-2-HYDROXYBUTYRYL)-2-DEOXY-L-STREPTAMINE SULPHATE (1:2)', 'amikacin', 'Amikacin (disulfate)', '39831-55-5']	585.285736	-8.424200000000015	negative	mcedrug	pluskal_fda_drugs_5006_B6_id
YMDXZJFXQJVXBF-STHAYSLISA-N	YMDXZJFXQJVXBF	CC1OC1P(=O)(O)O	C[C@@H]1O[C@@H]1P(=O)(O)O	FOSFOMYCIN	['FOSFOMYCIN', 'phosphomycin', 'Phosphonomycin', '23155-02-4', 'Fosfocina', 'Fosfonomycin', 'Veramina', 'Fosfomycinum', 'Fosfomicina', 'Fosfomycine', 'Antibiotic 833A', 'Phosphonemycin', '[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid', 'Infectophos', 'Fosfomicin', 'Levo-phosphonomycin', 'Phosphonic acid, (3-methyloxiranyl)-, (2R-cis)-', '(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid', '(1R,2S)-epoxypropylphosphonic acid', '(2R-cis)-(3-Methyloxiranyl)phosphonic acid', 'UNII-2N81MY12TE', 'L-cis-1,2-epoxypropylphosphonic acid', '2N81MY12TE', 'ZTI-01', '(1R,2S)-epoxypropylphosphonate', 'Phosphomycin disodium salt', 'CHEBI:28915', 'J01XX01', 'EINECS 245-463-1', 'MK-955', 'Fosfomycine [INN-French]', 'Fosfomycinum [INN-Latin]', 'Fosfomicina [INN-Spanish]', 'BRN 1680831', 'cis-(1R,2S)-epoxypropylphosphonic acid', 'CHEMBL1757', 'Phosphonicacid, P-[(2R,3S)-3-methyl-2-oxiranyl]-', '883A', '1R-cis-(1,2-epoxypropyl)phosphonic acid', 'Phosphonic acid, (1,2-epoxypropyl)-, (1R,2S)-(-)-', 'DTXSID4048480', '((2R,3S)-3-methyloxiran-2-yl)phosphonic acid', '25030-76-6', 'cis-(2-Methyloxiranyl)-phosphonic acid', 'FCM', 'Calcium fosfomycin', 'Fosfomycine (INN-French)', 'Fosfomycinum (INN-Latin)', 'Fosfomicina (INN-Spanish)', 'FOSFOMYCIN (MART.)', 'FOSFOMYCIN [MART.]', '1,2-EPOXYPROPYLPHOSPHONIC ACID', 'NSC-758170', 'Fosfomycin (USAN/INN)', 'Fosfomycin [USAN:INN:BAN]', 'FOSFOMYCIN [MI]', 'FOSFOMYCIN [INN]', 'FOSFOMYCIN [JAN]', 'Fosfomycin (compound 1)', 'FOSFOMYCIN [USAN]', 'FOSFOMYCIN [VANDF]', 'Fosfomycinfor culture media', 'FOSFOMYCIN [WHO-DD]', 'SCHEMBL50951', 'BIDD:GT0448', 'BRN 1680831, Fosfocina', 'DTXCID0028454', 'GTPL10813', 'HY-B1075A', 'BCP24891', 'BDBM50024894', 'DB00828', '(2R,3S)-3-methyloxiran-2-ylphosphonate', '(1R, 2S)-1,2-epoxypropyl-phosphonic acid', 'CS-0013612', 'NS00001405', '(2R,3S)-3-methyloxiran-2-ylphosphonic acid', '(3-Methyl-oxiranyl)-phosphonic acid(Na salt)', 'Fosfomycin (part of FOSFOMYCIN TROMETAMOL)', 'C06454', 'D04253', 'Q183554', 'W-107422', 'BRD-K81101512-234-01-9', 'Phosphonic acid, P-[(2R,3S)-3-methyl-2-oxiranyl]-', '6F066DFF-696A-4A94-AF78-A28430EBE5BA', 'Fosfomycin (calcium)', '26016-98-8', 'FOSFOMYCIN', 'Fosfomycin (calcium)', '26016-98-8']	138.008195	-0.0911	negative	mcedrug	pluskal_fda_drugs_5006_B6_id
ZPNFWUPYTFPOJU-UHFFFAOYSA-N	ZPNFWUPYTFPOJU	CCC(C)C1NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C2CSSCC3NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(O)cc4)NC(=O)C(C(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C(C(C)O)NC(=O)C(CCC(N)=O)NC(=O)C(CSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC3=O)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)CSSCC(NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(N)CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(C)O)C(=O)NCC(=O)N3CCCC3C(=O)N2)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC1=O	CCC(C)C1NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C2CSSCC3NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(O)cc4)NC(=O)C(C(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C(C(C)O)NC(=O)C(CCC(N)=O)NC(=O)C(CSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC3=O)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)CSSCC(NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(N)CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(C)O)C(=O)NCC(=O)N3CCCC3C(=O)N2)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC1=O	Antilysin	['Antilysin', 'APROTININ', '9087-70-1', 'Aprotinin from bovine lung', 'Traskolan', 'Bovine Pancreatic Trypsin Inhibitor', 'AKOS024457997', 'CCG-270718', 'TS-08766', 'J-200086', 'Antilysin', 'Aprotinin', '9087-70-1']	6507.041382	-28.97929999999992	missing	mcedrug	pluskal_fda_drugs_5006_B6_id
KCXVZYZYPLLWCC-UHFFFAOYSA-N	KCXVZYZYPLLWCC	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	EDTA	"['EDTA', 'Edetic acid', 'Ethylenediaminetetraacetic acid', '60-00-4', 'Edathamil', 'Sequestrol', 'Versene', 'Havidote', 'Titriplex', 'EDTA acid', 'Versene acid', 'Endrate', 'Cheelox', 'Gluma cleanser', 'Sequestrene aa', 'Sequestric acid', 'Warkeelate acid', 'Komplexon ii', 'Tetrine acid', 'Quastal Special', 'Metaquest A', 'Trilon bw', 'Titriplex II', 'Hamp-ene acid', 'Cheelox BF acid', 'Trilon BS', 'Celon A', 'Celon ATH', 'Chelest 3A', 'Questex 4H', '(Ethylenedinitrilo)tetraacetic acid', 'Chemcolox 340', 'Universne acid', 'EDTA (chelating agent)', 'Dissolvine E', 'Vinkeil 100', 'Nullapon B acid', 'Nullapon bf acid', 'Nervanaid B acid', 'Perma kleer 50 acid', 'Clewat TAA', 'Ethylenedinitrilotetraacetic acid', 'Acide edetique', 'Acido edetico', 'Acidum edeticum', 'Caswell No. 438', 'Versenate', 'ICRF 185', 'Calcium disodium versenate', 'Ethylenebisiminodiacetic acid', ""Ethylenediamine-N,N,N',N'-tetraacetic acid"", 'SEQ 100', 'YD 30', 'Disodium EDTA', 'CCRIS 946', 'Chelaton 3', 'Ethylenebis(iminodiacetic acid)', 'HSDB 809', 'Acide ethylenediaminetetracetique', 'ETHYLENEDIAMINE TETRAACETIC ACID', 'Cheladrate', 'Edetate calcium', 'Edetate disodium', 'Acide edetique [INN-French]', 'Acido edetico [INN-Spanish]', 'Acidum edeticum [INN-Latin]', 'Acetic acid, (ethylenedinitrilo)tetra-', 'EPA Pesticide Chemical Code 039101', 'Ethylenediaminetetraacetate', 'Kyselina ethylendiamintetraoctova', 'Tricon bw', 'Acid, Edetic', 'AI3-17181', 'H4edta', '3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-', ""Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-"", '470462-56-7', 'EINECS 200-449-4', 'UNII-9G34HU7RV0', 'Edetate', 'BRN 1716295', 'Edta disodium', 'Versene-13C4', '9G34HU7RV0', 'Disodium edetate', 'Disodium versene', 'Endrate disodium', 'Sodium versenate', 'Edetic acid disodium salt', 'Kyselina ethylendiamintetraoctova [Czech]', ""Acetic acid, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-"", 'Acide ethylenediaminetetracetique [French]', 'Disodium edetate dihydrate', 'DTXSID6022977', 'Metaquest B', ""N,N'-1,2-Ethanediylbis(N-(carboxymethyl)glycine)"", 'CHEBI:42191', 'ethylene diamine tetraacetic acid', 'Kiresuto B', 'Chelaplex III', 'Diso-Tate', 'Titriplex III', '2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid', 'Chelaton III', ""Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-"", ""N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)"", 'Versene NA', 'Triplex III', 'Disodium versenate', 'Edathamil disodium', 'Trilon BD', 'Versene Na2', 'Disodium sequestrene', 'Disodium tetracemate', 'EDTA disodium salt', 'MFCD00003541', 'EDTA, ion(4-)', 'CHEMBL858', 'Sequestrene sodium 2', '2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid', '{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID', 'Disodium salt of EDTA', 'ethylenediamine tetracetic acid', 'DTXCID902977', 'Perma Kleer Di Crystals', '(ethylenedinitrilo)tetraacetic acid, ion(4-)', 'Calcium disodium versenate (TN)', 'ethylene-diamine tetraacetic acid', ""2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid"", 'EC 200-449-4', ""2,2',2'',2'''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid"", '4-04-00-02449 (Beilstein Handbook Reference)', 'EDT', 'Ethylenediaminetetraacetic acid disodium salt', 'Edetate calcium disodium (USP)', 'Sequestrene Na2', 'Trilon B', 'Selekton B2', 'Disodium ethylenediaminetetraacetate', '(ethane-1,2-diyldinitrilo)tetraacetic acid', 'EDETIC ACID (II)', 'EDETIC ACID [II]', 'Perma kleer 50 crystals disodium salt', 'Disodium (ethylenedinitrilo)tetraacetate', 'Disodium ethylenediaminetetraacetic acid', 'EDETIC ACID (MART.)', 'EDETIC ACID [MART.]', 'Acide edetique (INN-French)', 'Acido edetico (INN-Spanish)', 'Acidum edeticum (INN-Latin)', 'CaEDTA', ""N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine]"", 'CBC 50152966', 'DR-16133', 'Ethylenediaminetetraacetate, disodium salt', 'EDETIC ACID (USP-RS)', 'EDETIC ACID [USP-RS]', 'ANTICOAGULANT ETHYLENEDIAMINE TETRAACETIC ACID', 'Disodium diacid ethylenediaminetetraacetate', ""D'E.d.t.a. disodique"", 'Disodium (ethylenedinitrilo)tetraacetic acid', ""2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate"", 'Disodium dihydrogen ethylenediaminetetraacetate', 'Ethylenediaminetetraacetic acid, disodium salt', 'ANTICOAGULANT ETHYLENEDIAMINE TETRAACETIC ACID (EDTA)', ""Disodium ethylenediamine-N,N,N',N'-tetraacetate"", 'EDETIC ACID (EP MONOGRAPH)', 'EDETIC ACID [EP MONOGRAPH]', 'Disodium dihydrogen(ethylenedinitrilo)tetraacetate', '139-33-3', 'C10H16N2O8', 'NSC2760', 'NCGC00159485-02', '6381-92-6', 'disodium-edta', 'Edetic', 'Edetic acid [INN:BAN:NF]', '((-(bis-carboxymethyl-amino)-ethyl)-carboxymethyl-amino)-acetic acid', '(Ethylenedinitrilo)tetraacetic acid, disodium salt', 'Versenic Acid', 'Acid, Ethylenediaminetetraacetic', '([2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino)-acetic acid', '{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid', '2-([2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino)acetic acid', 'Calcium Disodium Edetate (JAN)', 'ethylenediamine tetra-acetic acid', 'Techrun DO', 'Acid, Ethylenedinitrilotetraacetic', 'EDTA, anhydrous', 'Zonon AO', 'EDTA, free acid', 'EDTA, free base', 'ACETIC ACID, (ETHYLENEDINITRILO)TETRA-, DISODIUM SALT', 'Versene acid (TN)', 'ethylenediaminetetraacetic acid (edta)', 'Caswell No 438', ""Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl))-"", 'Ethylenediamine-tetraacetic acid (EDTA)', 'Acroma DH 700', 'Spectrum_001018', 'Edetic acid (NF/INN)', 'EDTA [VANDF]', 'Spectrum2_000003', 'Spectrum3_000412', 'Spectrum4_000531', 'Spectrum5_000955', 'EDTA [INCI]', 'Edetic acid [BAN:INN]', 'EDETIC ACID [INN]', 'EDTA [MI]', 'EDETIC ACID [HSDB]', 'EDTA, anhydrous ACS grade', 'ethylenediaminetetracetic acid', 'BSPBio_001964', 'Diaminoethanetetra-acetic acid', 'KBioGR_001161', 'KBioSS_001498', 'ethylenediaminetetraacetic-acid', 'MLS001249457', 'BIDD:ER0565', 'DivK1c_000777', 'EDETIC ACID [WHO-DD]', 'SPBio_000005', 'ethylenediamine-tetraacetic acid', 'CHEBI:4735', 'KBio1_000777', 'KBio2_001498', 'KBio2_004066', 'KBio2_006634', 'KBio3_001184', '(Ethylenedintrilo)tetraacetic acid', 'ethylen-ediamine tetra-acetic acid', 'ethylene diamine tetra acetic acid', 'NINDS_000777', '(ethylenedinitrilo) tetraacetic acid', 'CS-B1827', 'HY-Y0682', 'STR08855', 'Tox21_202736', 'BDBM50330325', 'HB5135', 's6350', 'AKOS001574475', ""Glycine, (N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, labeled with carbon-14"", '(ethane-1,2-diyldinitrilo)tetraacetate', 'DB00974', 'CAS-60-00-4', 'IDI1_000777', 'USEPA/OPP Pesticide Code: 039101', 'ETHYLENE BIS (IMINODIACETIC ACID)', 'NCGC00159485-03', 'NCGC00159485-04', 'NCGC00260284-01', '688-55-1', 'AC-10615', 'SMR000058776', 'SBI-0051360.P003', 'E0084', 'Ethylenediaminetetraacetic acid, 2Na (EDTA)', 'Ethylenediaminetetraacetic acid, LR, >=98%', 'FT-0626319', 'FT-0668253', 'FT-0668254', 'NS00003929', 'EN300-71613', 'C00284', 'D00052', ""ethylene-N,N'-biscarboxymethyl-N,N'-diglycine"", 'Ethylenediaminetetraacetic acid, p.a., 98.0%', 'AB00053468_03', 'Ethylenediaminetetraacetic acid, >=98.0% (KT)', 'A832566', ""N,N'-1,2-Ethanediylbis(N-carboxymethyl)-glycine"", ""N,N'-1,2-Ethanediylbis[N-(carboxymethyl)]glycine"", 'N,N-1,2-Ethanediylbis[N-(carboxymethyl)]glycine', 'Q408032', 'SR-01000883946', 'Ethylenediaminetetraacetic Acid Sodium Salt Solution', 'Ethylenediaminetetraacetic acid, Cell Culture Reagent', 'J-610078', 'N, N-1,2-Ethanediylbis(N-(Carboxymethyl)Glycine)', 'SR-01000883946-1', '3,6-Diazooctanedioic Acid, 3,6-bis(Carboxymethyl)-', '37C3C5E7-D921-445F-82D6-FEBF1AE5AEF5', 'Ethylenediaminetetraacetic acid, Electrophoresis Grade', ""Glycine, N, N'-1,2-Ethanediylbis-N-(Carboxymethyl)"", 'Z2588038976', 'Ethylenediaminetetraacetic acid, BioUltra, >=99.0% (KT)', 'Ethylenediaminetetraacetic acid, 99.995% trace metals basis', 'Ethylenediaminetetraacetic acid, SAJ special grade, >=99.0%', 'Ethylenediaminetetraacetic acid, Vetec(TM) reagent grade, 98%', '[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]acetic acid', 'Edetic acid, United States Pharmacopeia (USP) Reference Standard', 'Ethylenediaminetetraacetic acid, ACS reagent, 99.4-100.6%, powder', 'Ethylenediaminetetraacetic acid, purified grade, >=98.5%, powder', 'Ultra pure, anhydrous,  inverted exclamation markY99.5% (titration)', ""2,2'',2'''',2''''''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid"", 'Ethylenediaminetetraacetic acid, BioUltra, anhydrous, >=99% (titration)', ""Glycine, N,N'-1, {2-ethanediylbis[N-(carboxymethyl)-,} disodium salt"", '{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid(EDTA)', '2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid', 'Ethylenediaminetetraacetic acid, anhydrous, free-flowing, Redi-Dri(TM), >=98%', 'Ethylenediamine-N,N,N inverted exclamation mark ,N inverted exclamation mark -tetraacetic Acid-13C4 (|A-labels)', 'Ethylenediaminetetraacetic acid, anhydrous, crystalline, BioReagent, suitable for cell culture', 'Ethylenediaminetetraacetic acid, anhydrous, free-flowing, powder, Redi-Dri(TM), ACS reagent, 99.4-100.6%', 'InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20', 'Ethylenediaminetetraacetic acid (trisodium salt)', 'HY-B1009', 'CS-4506', '150-38-9', 'EDTA', 'Ethylenediaminetetraacetic acid (trisodium salt)', '150-38-9']"	292.090665	-2.071199999999996	both	mcedrug	pluskal_fda_drugs_5006_B6_id
URWAJWIAIPFPJE-ZOZJWRQMSA-N	URWAJWIAIPFPJE	CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O	CN[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](OC3OC(CN)=CCC3N)[C@H](N)C[C@@H]2N)OC[C@@]1(C)O	(2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol	['(2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol', 'Sisomicin sulfate', 'Prestwick3_000506', 'BSPBio_000431', 'BPBio1_000475', 'CHEMBL2110661', 'CHEBI:94377', 'NCGC00179560-01', 'AC-33238', 'AB00513850', 'Q-201709', 'BRD-A39903068-065-01-9', 'Q27166220', '53179-09-2', 'Sisomicin (sulfate)', 'Antibiotic 6640; Rickamicin', 'CHEMBL2104891', 'HMS2096F13', 'HMS3713F13', 'MFCD00210364', 'AKOS025310121', 'CCG-220506', '(2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-Diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid', '(2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol', 'Sisomicin (sulfate)', '53179-09-2']	447.269299	-3.851499999999994	negative	mcedrug	pluskal_fda_drugs_5006_B6_id
MRMBZHPJVKCOMA-YJFSRANCSA-O	MRMBZHPJVKCOMA	CC(O)C1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)C(C)C12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12	SCHEMBL2781768	['SCHEMBL2781768', 'SCHEMBL15745949', 'PD063286', 'NS00069190', 'Biapenem', '120410-24-4', 'Omegacin', 'Biapenern', 'L-627', 'LJC-10627', 'LJ C10,627', 'CL 186,815', 'L 627', 'CL-186815', 'RPX2003', '(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'YR5U3L9ZH1', 'CHEBI:3089', 'DTXSID5046435', 'LJ-C10627', 'MFCD00864863', '(4R,5S,6S)-3-((6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '6-(((4R,5S,6S)-2-Carboxy-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-en-3-yl)thio)-6,7-dihydro-5H-pyrazolo(1,2-a)-s-triazol-4-ium hydroxide, inner salt', 'Biapenem [USAN:INN]', 'Omegacin (TN)', '(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '(6S)-2-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylate', '6-[[(4R,5S,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium Inner Salt', 'biapenem;(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', 'LJC 10627', 'UNII-YR5U3L9ZH1', 'NCGC00164551-01', '6-(((4R,5S,6S)-2-CARBOXY-6-((1R)-1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM INNER SALT', '6-[[(4R,5S,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-6,7-dihydro-5H-pyrazolo[1,2-a]-S-triazol-4-ium hydroxide, inner salt', 'LJC10627', 'CLI 86815', 'LJC10,627', 'BIAPENEM [USAN]', 'BIAPENEM [INN]', 'BIAPENEM [JAN]', 'BIAPENEM [MI]', 'CL 186815', 'BIAPENEM [MART.]', 'BIAPENEM [WHO-DD]', 'SCHEMBL49242', 'Biapenem (JAN/USAN/INN)', 'CHEMBL285347', 'Biapenem, >=98% (HPLC)', 'DTXCID3026435', 'GTPL12022', 'EX-A4945', 'Tox21_112180', 's1370', 'AKOS025149478', 'CCG-268031', 'CS-2071', 'DB13028', 'NCGC00164551-02', 'NCGC00164551-05', 'AS-14655', 'HY-13573', 'L627', 'CAS-120410-24-4', 'NS00011610', 'D01057', 'A804499', 'Q-101421', 'Q4902548', '(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate', '5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, (4R-(4.ALPHA.,5.BETA.,6.BETA.(R*)))-', 'SCHEMBL2781768', 'Biapenem', '120410-24-4']	351.112153	-0.5602999999999998	positive	mcedrug	pluskal_fda_drugs_5006_B6_id
HIANJWSAHKJQTH-UHFFFAOYSA-N	HIANJWSAHKJQTH	Cc1cccn2c(=O)c(-c3n[nH]nn3)cnc12	Cc1cccn2c(=O)c(-c3n[nH]nn3)cnc12	Pemirolast	['Pemirolast', '69372-19-6', 'Pemirolast [INN]', 'Pemirolastum [INN-Latin]', 'Pemirox', 'Pemirolast (INN)', '9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one', '2C09NV773M', '9-methyl-3-(1H-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one', 'Pemirolastum', '4H-Pyrido[1,2-a]pyrimidin-4-one,9-methyl-3-(2H-tetrazol-5-yl)-', '9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one', '9-Methyl-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one', '4H-Pyrido(1,2-a)pyrimidin-4-one, 9-methyl-3-(1H-tetrazol-5-yl)-', '9-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one', 'Pemiroplast Potassium', 'Pemirox (TN)', 'HSDB 7291', 'Permirolast', 'UNII-2C09NV773M', 'PEMIROLAST [MI]', 'PEMIROLAST [HSDB]', 'PEMIROLAST [VANDF]', 'PERMIROLAST [VANDF]', 'PEMIROLAST [WHO-DD]', 'SCHEMBL29036', 'BIDD:GT0717', 'GTPL7329', 'CHEMBL1201198', 'DTXSID1048338', 'CHEBI:134936', 'HIANJWSAHKJQTH-UHFFFAOYSA-N', 'BCP21140', 'BDBM50323686', 'DB00885', 'SB18791', 'HY-137863', 'CS-0142437', 'FT-0630784', 'NS00070006', 'D07476', 'A866853', 'EN300-37158601', 'L000978', 'Q7162004', 'BMY 26517; BMY 26517; BMY 26517', '9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido-[1,2-a]-pyrimidin-4-one', '9-Methyl-3-(1 H-tetrazol-5-yl)-4H-pyrido-[1,2-a]-pyrimidin-4-one', 'Pemirolast (potassium)', 'potassium 5-(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)tetrazol-2-ide', 'Alamast, Pemirolast potassium', 'HY-B0538A', 'MFCD01690051', 'AKOS015994608', 'potassium5-(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)tetrazol-2-ide', '100299-08-9', 'Pemirolast', 'Pemirolast (potassium)', '100299-08-9']	228.075959	0.4339699999999999	positive	mcedrug	pluskal_fda_drugs_5006_B6_id
YMDXZJFXQJVXBF-SCQFTWEKSA-N	YMDXZJFXQJVXBF	CC1OC1P(=O)(O)O	C[C@@H]1OC1P(=O)(O)O	SCHEMBL9634477	['SCHEMBL9634477', 'Fosfomycin (sodium)', 'CS-W017136', 'HY-W016420', 'disodium;[(3S)-3-methyloxiran-2-yl]-dioxido-oxo-lambda5-phosphane', '26016-99-9', 'SCHEMBL9634477', 'Fosfomycin (sodium)', '26016-99-9']	138.008195	-0.0911	negative	mcedrug	pluskal_fda_drugs_5006_B7_id
NSKGQURZWSPSBC-VVPCINPTSA-N	NSKGQURZWSPSBC	NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O	NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	ribostamycin	['ribostamycin', 'Vistamycin', '25546-65-0', 'Hetangmycin', 'Xylostatin', 'Antibiotic SF 733', 'Ribostamicina', 'Ribostamycine', 'Ribostamycinum', 'ribostamycin A', 'SF 733', 'SF-733', 'Ribastamin', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol', 'Ribostamycin sulfate salt', '2Q5JOU7T53', 'CHEBI:45257', 'Bu 1709', 'Dekamycin IV', 'NSC138925', 'Ribostamycin (INN)', 'NSC-138925', 'RIBOSTAMYCIN [INN]', 'Ribostamycin [INN:BAN]', 'Ribostamycine [INN-French]', 'Ribostamycinum [INN-Latin]', 'Ribostamicina [INN-Spanish]', '(1R,2R,3R,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', 'EINECS 247-091-5', 'NSC 138925', 'BRN 1357280', 'UNII-2Q5JOU7T53', 'RIO', 'RIBOSTAMYCIN [MI]', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(beta-D-ribofuranosyl-(1-5))-2-deoxy-', 'RIBOSTAMYCIN [WHO-DD]', 'CHEMBL221572', 'SCHEMBL1649929', 'DTXSID6048541', 'GTPL12161', 'NSKGQURZWSPSBC-VVPCINPTSA-N', 'DB03615', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)- O-(beta-D-ribofuranosyl-(1-5))-2-deoxy-', 'O-2,6-Diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->4)-O-(beta-D-ribofuranosyl-(1->5))-2-deoxystreptamine', 'O-2,6-Diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(beta-D-ribofuranosyl-(1-5))-2-deoxystreptamine', 'HY-142127', 'CS-0378913', 'NS00011533', 'C01759', 'D08478', 'EN300-19766281', '(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', '(2R, 3S, 4R, 5R, 6R)-5-amino-2-(aminomethyl)-6-[(1R, 2R, 3S, 4R, 6S)-4, 6-diamino-2-[(2S, 3R, 4S, 5R)-3, 4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3, 4-diol', '(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2-(((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-', 'O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXYSTREPTAMINE', 'O-2,6-Diamino-2,6-dideoxy-.alpha.-D-glucopyranosyl-(1->4)-O-[.beta.-D-ribofuranosyl-(1->5)]-2-deoxy-D-streptamine', 'Ribostamycin sulfate', '53797-35-6', 'Vistamycin Sulfate', 'Landamycine', 'Ribomycine', 'Ribostamin', 'Ribostamycin (sulfate)', 'SF 733 antibioic sulfate', 'Ribostamycin sulfate [JAN]', 'QFN1QU7PEN', 'Riboflavine sulfate', '(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2-(((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol xsulfate', '74195-65-6', 'Ribostamycin sulphate', 'IBISTACIN', 'UNII-QFN1QU7PEN', 'NSC-758642', 'Vistamycin (TN)', 'EINECS 258-783-1', 'MANDAMYCINE', 'ribostamycin A sulfate', 'Ribostamycin sulfate (JP17)', 'CHEMBL3138633', 'CHEBI:10003', 'RIBOSTAMYCIN SULFATE [MI]', 'HY-B1228', 'RIBOSTAMYCIN SULFATE [WHO-DD]', 'AKOS015901124', '1ST159360B', 'CS-4848', 'NSC 758642', 'R0194', 'D02209', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2-(((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol sulfate', 'O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(.BETA-D-RIBOFURANOSYL-(1->5))-2-DEOXY-D-STREPTAMINE SULFATE', 'Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(beta-D-ribofuranosyl-(1-5))-2-deoxy-, sulfate', 'ribostamycin', 'Ribostamycin (sulfate)', '53797-35-6']	454.227493	-6.6523	both	mcedrug	pluskal_fda_drugs_5006_B7_id
WRUUGTRCQOWXEG-UHFFFAOYSA-N	WRUUGTRCQOWXEG	NCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCC(O)(P(=O)(O)O)P(=O)(O)O	PAMIDRONIC ACID	"['PAMIDRONIC ACID', 'pamidronate', '40391-99-9', 'Aredia', 'Amidronate', 'Ribodroat', 'Acido pamidronico', '(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid', 'Acide pamidronique', 'Acidum pamidronicum', 'Aminomux', 'Acide pamidronique [INN-French]', 'Acido pamidronico [INN-Spanish]', 'Acidum pamidronicum [INN-Latin]', 'PAMIDRONATE DISODIUM', '(3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)', '(3-Amino-1-hydroxypropylidene)diphosphonic acid', 'Disodium pamidronate', 'UNII-OYY3447OMC', 'Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-', 'EINECS 254-905-2', 'OYY3447OMC', '3-amino-1-hydroxypropane-1,1-diphosphonic acid', '(3-Amino-1-hydroxypropylidene)bisphosphonic acid', 'DTXSID4023414', 'Pamidronic acid (INN)', 'CHEMBL834', 'DTXCID003414', '(3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID', 'CGP-23339AE', 'NCGC00159433-02', 'PAMIDRONATE (MART.)', 'PAMIDRONATE [MART.]', '1159812-33-5', 'PAMIDRONIC ACID [INN]', '(3-Amino-1-hydroxypropane-1,1-diyl)diphosphonic acid', 'Pamidronic acid [INN:BAN]', 'Acide pamidronique (INN-French)', 'Acido pamidronico (INN-Spanish)', 'Acidum pamidronicum (INN-Latin)', '57248-88-1', 'Bisphosphonate 6', 'Ribodroat (TN)', 'CAS-40391-99-9', 'starbld0044121', '106437-12-1', 'ChemDiv1_025240', 'PAMIDRONATE [VANDF]', '3-Amino-1-hydroxypropylidene-1,1-diphosphonate', 'SCHEMBL18361', 'PAMIDRONIC ACID [MI]', 'BIDD:GT0538', 'CHEBI:7903', 'GTPL7259', 'JMC515594 Compound 62', 'BDBM12581', 'HMS658L06', 'M05BA03', 'PAMIDRONIC ACID [WHO-DD]', 'HMS2090C13', 'HMS3749A11', 'BCP17709', 'CCG-2075', 'HY-B0012', 'Tox21_111664', 'HSCI1_000312', 'MFCD00168777', 's2063', 'AKOS003599275', 'Tox21_111664_1', 'CS-7787', 'DB00282', 'NCGC00159433-03', 'NCGC00165862-02', 'FT-0630610', 'NS00005631', 'C07395', 'C75045', 'D07281', 'EN300-119514', 'A825084', 'Propane-1-hydroxy-3-amino-1,1-diphosphonic acid', 'Q627499', 'SR-01000514873', '3-amino-1-hydroxypropane-1,1-diyldiphosphonic acid', 'SR-01000514873-1', '(3-Amino-1-hydroxy-1-phosphono-propyl)-phosphonic acid', ""Phosphonic acid, P,P'-(3-amino-1-hydroxypropylidene)bis-"", 'DIHYDROGEN (3-AMINO-1-HYDROXYPROPYLIDENE)DIPHOSPHONATE', 'Pamidronic acid disodium salt', 'Pamidronate disodium salt', 'CGP 23339A', 'Pamidronate disodium anhydrous', 'CGP 23339AE', 'UNII-C7S8VWP5DH', 'C7S8VWP5DH', 'CGP 23339 A', 'EINECS 260-647-1', 'pamidronate disodium monohydrate', 'Disodium 3-amino-1-hydroxypropane-1,1-diphosphonate', 'Pamidronate (Disodium)', 'Aminohydroxypropylidene diphosphonate disodium salt', '(3-Amino-1-hydroxypropylidene)diphosphonic acid disodium salt', 'Pamidronate disodium salt hydrate', 'Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, disodium salt', 'GCP-23339A', 'ANHYDROUS PAMIDRONATE DISODIUM', 'NSC 722600', 'NSC-722600', 'Pamidronate sodium', '3-Amino-1-hydroxypropane-1,1-diphosphonic acid disodium salt', 'Pamidronate (disodium pentahydrate)', 'PAMIDRONATEDISODIUM', 'DISODIUM DIHYDROGEN (3-AMINO-1-HYDROXYPROPYLIDENE)DIPHOSPHONATE', 'Pamidronic Acid Sodium Salt Hydrate', 'NSC720699', 'sodium (3-amino-1-hydroxypropane-1,1-diyl)bis(hydrogen phosphonate)', 'PAMIDRONATE DISODIUM (USP-RS)', 'PAMIDRONATE DISODIUM (USP IMPURITY)', 'PAMIDRONATE DISODIUM (USP MONOGRAPH)', 'sodium 3-amino-1-hydroxypropane-1,1-diylbis(hydrogenphosphonate)', 'PAMIDRONATE DISODIUM PENTAHYDRATE (EP MONOGRAPH)', 'AHPrBP', 'pamindronate disodium', 'Disodium dihydrogen (3-amino-1-hydroxypropylidene)bisphosphonate', 'Pamedronate disodium salt', 'Pamidronate (sodium salt)', 'CHEMBL676', 'Pamidronic acid sodium salt', 'SCHEMBL18751', 'DTXSID5042667', 'CGP-23339A', 'BCP22745', 'MFCD00867072', 'MFCD11045314', 's1311', 'AKOS015905512', 'AKOS025401590', 'CCG-267232', 'IG-7913', 'CGP 23339A pound>>GCP23339A', 'AC-22572', 'AC-22753', 'BP164229', 'PAMIDRONIC ACID DISODIUM SALT [MI]', 'Pamidronic acid sodium salt hydrate- Bio-X', 'D3921', 'H11402', 'W-105479', 'Q27275302', '(3-amino-1-hydroxypropylidene)bisphosphonic acid disodium', '3-Amino-1-hydroxy-1-phosphonopropanephosphonic acid disodium salt hydrate', 'disodium (3-amino-1-hydroxypropane-1,1-diyl)bis[hydrogen (phosphonate)]', 'disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate', '109552-15-0', 'PAMIDRONIC ACID', 'Pamidronate (disodium pentahydrate)', '109552-15-0']"	235.001075	-1.6633000000000002	missing	mcedrug	pluskal_fda_drugs_5006_B7_id
KINWYTAUPKOPCQ-YFKPBYRVSA-N	KINWYTAUPKOPCQ	NC(CSCCCO)C(=O)O	N[C@@H](CSCCCO)C(=O)O	Fudosteine	['Fudosteine', '13189-98-5', 'S-(3-Hydroxypropyl)-L-cysteine', 'Cleanal', 'L-Cysteine, S-(3-hydroxypropyl)-', 'Fudosteine [INN]', 'S-(3-Hydroxypropyl)cysteine', '(-)-3-((3-Hydroxypropyl)thio)-L-alanine', 'UR9VPI71PT', '(2R)-2-amino-3-(3-hydroxypropylsulfanyl)propanoic acid', '(2R)-2-amino-3-[(3-hydroxypropyl)sulfanyl]propanoic acid', 'DTXSID4046440', 'NCGC00164556-01', '(R)-2-Amino-3-((3-hydroxypropyl)thio)propanoic acid', 'DTXCID2026440', 'Fudostein', 'Cleanal (TN)', 'CAS-13189-98-5', 'SS320A', 'UNII-UR9VPI71PT', 'Spelear', 'Fudosteine;', 'Alanine, 3-((3-hydroxypropyl)thio)-, L-', 'FUDOSTEINE [JAN]', 'S-3-hydroxypropylcysteine', 'Fudosteine (JP17/INN)', 'FUDOSTEINE [MART.]', 'FUDOSTEINE [WHO-DD]', 'SCHEMBL230223', 'CHEMBL1555183', 'CHEBI:31637', 'SS-320A', 'SS320 A', 'KINWYTAUPKOPCQ-YFKPBYRVSA-N', '3-[(3-Hydroxypropyl)thio]alanine', 'Fudosteine (H-L-Cys(PrOH)-OH)', 'HY-B0393', 'Tox21_112185', 'MFCD00899873', 's2129', 'SS-320', 'AKOS010386681', 'Tox21_112185_1', 'CCG-266419', 'DS-2359', 'NCGC00164556-02', 'AC-19984', 'NS00122847', '2-amino-3-(3-hydroxypropylthio)propionic acid', 'D01845', 'AB01274745-01', 'AB01274745_02', '(R)-2-amino-3-(3-hydroxypropylthio)propanoic acid', 'Q27291223', 'Fudosteine', 'Fudosteine', '13189-98-5']	179.061614	-0.4861000000000002	both	mcedrug	pluskal_fda_drugs_5006_B7_id
JSWZEAMFRNKZNL-UHFFFAOYSA-N	JSWZEAMFRNKZNL	Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1	Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1	alosetron	['alosetron', '122852-42-0', 'Lotronex', 'GR68755', 'CHEBI:253342', 'Alosetron (INN)', 'UNII-13Z9HTH115', 'A03AE01', '13Z9HTH115', '1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-', '2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one', 'DTXSID6044278', 'ALOSETRON [INN]', 'Alosetron [INN:BAN]', 'MLS001401464', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-1-one', '5-Methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one', 'NCGC00167528-01', 'SMR000469211', 'alosetronum', '2,3,4,5-Tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrido[4,3-b]indol-1-one', '5-methyl-2-((4-methyl-1H-imidazol-5-yl)methyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one', '5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indol-1-one', '5-methyl-2-((5-methyl-1h-imidazol-4-yl)methyl)-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indol-1-one', 'ALOSETRON [MI]', 'ALOSETRON [VANDF]', 'SCHEMBL631', 'ALOSETRON [WHO-DD]', 'CHEMBL1110', 'cid_60758', 'GTPL2296', 'DTXCID4024278', 'BDBM93624', 'HMS3745K07', 'BCP14060', 'BDBM50014558', 'HY-70050A', 'AKOS027427023', 'CS-0640', 'DB00969', 'AS-83859', 'FT-0631108', 'NS00070901', 'D07129', 'AB00698548-07', 'A804977', 'EN300-18563823', 'Q416463', 'Q-200612', '5-Methyl-2-(5-methyl-1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-pyrido[4,3-b]indol-1-one', '5-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one', '2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrido[4,3-b]indol-1one', '5-Methyl-2-(5-methyl-3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-pyrido[4,3-b]indol-1-one hydrochloride', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrid[4,3-b]indol-1-one;hydrochloride', 'ALOSETRON HYDROCHLORIDE', '122852-69-1', 'Alosetron HCl', 'GR 68755c', 'Lotrpnex', '132414-02-9', 'Alosetron (Hydrochloride)', 'Alosetron Hydrochloride(1:X)', 'Alosetron hydrochloride [USAN]', 'HSDB 7055', 'GR 68755', 'UNII-2F5R1A46YW', 'GR-68755C', '2F5R1A46YW', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one hydrochloride', 'DTXSID8044208', 'Alosetron (Hydrochloride(1:X))', 'GR 68755X', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;hydrochloride', '1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-, hydrochloride (1:1)', 'DTXCID6024208', 'CHEBI:53783', '1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-, monohydrochloride', '2,3,4,5-Tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one monohydrochloride', '2,3,4,5-Tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1H-pyrido[4,3-b]indol-1-one Hydrochloride', '2,3,4,5-Tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrido[4,3-b]indol-1-one hydrochloride', 'GR 68755;GR 68755X', '122852-69-1 (HCl)', '1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2((5-methyl-1H-imidazol-4-yl)methyl)-, monohydrochloride', 'Alosetron hydrochloride (USAN)', 'GR 68755 (Hydrochloride(1:X));GR 68755X (Hydrochloride(1:X))', 'ALOSETRON HYDROCHLORIDE (MART.)', 'ALOSETRON HYDROCHLORIDE [MART.]', 'ALOSETRON HYDROCHLORIDE (USP-RS)', 'ALOSETRON HYDROCHLORIDE [USP-RS]', 'CAS-122852-69-1', 'ALOSETRON HYDROCHLORIDE (USP MONOGRAPH)', 'ALOSETRON HYDROCHLORIDE [USP MONOGRAPH]', 'Lotrpnex (TN)', '5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indol-1-one hydrochloride', '5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride', '5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride', 'SCHEMBL806', 'ALOSETRON HCL [VANDF]', 'REGID_for_CID_60758', 'Alosetron hydrochloride- Bio-X', 'CHEMBL1200885', 'FNYQZOVOVDSGJH-UHFFFAOYSA-N', 'AMY33432', 'BCP08834', 'ALOSETRON HYDROCHLORIDE [MI]', 'Tox21_112525', 'AC-022', 'HY-70050C', 'MFCD03453647', 's4694', 'ALOSETRON HYDROCHLORIDE [HSDB]', 'AKOS015889472', 'AKOS015961658', 'Tox21_112525_1', 'CCG-100910', 'CCG-267816', 'CS-0642', 'NC00160', 'ALOSETRON HYDROCHLORIDE [WHO-DD]', 'NCGC00167528-02', 'Alosetron hydrochloride, >=98% (HPLC)', 'BA166465', 'BS-42103', 'GR-68755', 'ALOSETRON HYDROCHLORIDE [ORANGE BOOK]', 'FT-0631109', 'FT-0661526', 'D02829', 'D88551', 'A804978', 'Q-200613', 'Q27124209', 'GR 68755C; GR 68755; GR 68755X;GR68755C; GR68755; GR68755X', '2,3,4,5-Tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1H-pyrido[4,3-b]indol-1-one Hydrochloride (1:1); 1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-, monohydrochloride (9CI); Alosetron hydrochloride; GR 68755C', '2,3,4,5-Tetrahydro-5-methyl-2-[(5-methyl-1-H-imidazol-4-yl)methyl]-1H-pyrido[4,3-b]indol-1-one hydrochloride', '5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-3,4-dihydro-2H-pyrido[4,3-b]indol-1(5H)-one hydrochloride', 'alosetron', 'Alosetron (Hydrochloride)', '122852-69-1']	294.148061	1.7610599999999996	positive	mcedrug	pluskal_fda_drugs_5006_B7_id
ZEKZLJVOYLTDKK-UHFFFAOYSA-N	ZEKZLJVOYLTDKK	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21	lomefloxacin	['lomefloxacin', '98079-51-7', 'Lomefloxacine', 'Lomefloxacino', 'Lomefloxacinum', 'LFLX', 'Lomefloxacine [French]', 'Lomefloxacino [Spanish]', 'Lomefloxacinum [Latin]', 'DM 10 (bactericide)', 'DM-10', 'SC-47111A', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid', '1,4-Dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'Lomefloxacin (USAN)', 'CHEBI:116278', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', '(+-)-1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', 'L6BR2WJD8V', '1-ethyl-6-fluoranyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid', 'SC47111A', 'LOMEFLOXACIN [USAN]', 'SC 47111A', '3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-', 'CCRIS 6305', 'Maxaquin (hydrochloride)', 'UNII-L6BR2WJD8V', 'NY-198 (hydrochloride)', 'BRN 4210041', 'SC-47111B (mesylate)', 'SC-47111 (hydrochloride)', 'Lomefloxacin [USAN:INN:BAN]', 'Lomefloxacin,(S)', 'Spectrum_001431', 'Prestwick0_000238', 'Prestwick1_000238', 'Prestwick2_000238', 'Prestwick3_000238', 'Spectrum2_000696', 'Spectrum3_001494', 'Spectrum4_000158', 'Spectrum5_001246', 'LOMEFLOXACIN [MI]', 'LOMEFLOXACIN [INN]', 'CHEMBL561', 'Epitope ID:119067', 'LOMEFLOXACIN [VANDF]', 'Lopac0_000678', 'SCHEMBL34609', 'BSPBio_000315', 'BSPBio_003107', 'KBioGR_000636', 'KBioSS_001911', 'DivK1c_000365', 'LOMEFLOXACIN [WHO-DD]', 'SPBio_000851', 'SPBio_002236', 'BPBio1_000347', 'DTXSID4040680', 'GTPL12407', 'HY-B0455A', 'KBio1_000365', 'KBio2_001911', 'KBio2_004479', 'KBio2_007047', 'KBio3_002607', 'NINDS_000365', 'HMS2090O16', 'BCP11730', 'RKL10067', 'BDBM50417952', 's5491', 'AKOS015964770', 'CCG-204764', 'DB00978', 'KS-5014', 'SDCCGSBI-0050657.P004', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid', '1-ethyl-6,8-difluoro-7-(3-methylpiperazinyl)-4-oxohydroquinoline-3-carboxylic acid', 'IDI1_000365', 'SMP1_000287', 'NCGC00015603-02', 'NCGC00015603-03', 'NCGC00015603-04', 'NCGC00015603-05', 'NCGC00015603-07', 'NCGC00015603-16', 'NCGC00162221-01', 'NCGC00178293-01', 'NCGC00178293-02', '3-Quinolinecarboxylic acid, 1,4-dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-', '3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-, (+-)-', 'SBI-0050657.P003', 'FT-0601634', 'Lomefloxacin 1000 microg/mL in Acetonitrile', 'NS00007577', 'C07078', 'D02318', 'AB00053622-04', 'AB00053622-05', 'AB00053622_06', 'AB00053622_07', 'EN300-18553898', 'Q203618', 'BRD-A75850590-003-05-6', 'BRD-A75850590-003-06-4', '(+/-)-1-ETHYL-6,8-DIFLUORO-1,4-DIHYDRO-7-(3-METHYL-1-PIPERAZINYL)-4-', '(+/-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxoquinoline-3-carboxylic acid', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid hydrochloride', '3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo- (+/-)', '3-QUINOLINECARBOXYLIC ACID, 1-ETHYL-6,8-DIFLUORO-1,4-DIHYDRO-7-(3-METHYL-1-PIPERAZINYL)-4-OXO-, (+/-)-', 'Lomefloxacin hydrochloride', '98079-52-8', 'Lomefloxacin HCl', 'Maxaquin', 'Okacyn', 'Bareon', 'Ny-198', 'Mazaquin', 'Uniquin', 'SC-47111', 'Lomefloxacin monohydrochloride', 'CCRIS 2581', 'UNII-9VC7S3ZXXB', '9VC7S3ZXXB', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride', 'Lomefloxacin (hydrochloride)', 'MFCD00214312', 'NSC-758168', 'CHEBI:6518', 'Lomefloxacin (as hydrochloride)', 'DTXSID2045527', 'Lomefloxacin HCl (Maxaquin)', 'DTXCID0025527', 'Lomefloxacin hydrochloride (Maxaquin)', '1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride', 'NSC 758168', '3-Quinolinecarboxylic acid, 1,4-dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-, monohydrochloride', 'Logiflox', 'Okacin', 'NY 198', '(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid monohydrochloride', '(+/-)-1-ETHYL-6,8-DIFLUORO-1,4-DIHYDRO-7-(3-METHYL-1-PIPERAZINYL)-4-OXO-3-QUINOLINECARBOXYLIC ACID, MONOHYDROCHLORIDE', '1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic Acid Hydrochloride', '3-QUINOLINECARBOXYLIC ACID, 1-ETHYL-6,8-DIFLUORO-1,4-DIHYDRO-7-(3-METHYL-1-PIPERAZINYL)-4-OXO-, MONOHYDROCHLORIDE, (+/-)-', 'LOMEFLOXACIN HYDROCHLORIDE (MART.)', 'LOMEFLOXACIN HYDROCHLORIDE [MART.]', 'SR-01000075959', 'Lomefloxacin hydrochloride [USAN:JAN]', 'Lomebact', 'Maxaquine', 'Maxaquin (TN)', 'Prestwick_581', 'NCGC00016964-01', 'NCGC00016964-02', 'Lomefloxacin, Hydrochloride', 'CAS-98079-52-8', 'CHEMBL1728', 'SCHEMBL42051', '(+-)-1-Ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid, monohydrochloride', 'SPECTRUM1502037', 'HMS1568P17', 'HMS1921F20', 'Pharmakon1600-01502037', 'BCP12636', 'HY-B0455', 'Tox21_110716', 'Tox21_113154', 'Tox21_500678', 'CCG-39698', 'NSC758168', 's2539', 'AKOS015895388', 'Tox21_110716_1', 'KS-1238', 'Lomefloxacin hydrochloride (JAN/USAN)', 'LP00678', 'LOMEFLOXACIN HYDROCHLORIDE [JAN]', 'LOMEFLOXACIN HYDROCHLORIDE [USAN]', 'NCGC00015603-08', 'NCGC00094038-01', 'NCGC00094038-02', 'NCGC00094038-03', 'NCGC00261363-01', '3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-, monohydrochloride, (+-)-', 'AC-32592', 'LOMEFLOXACIN HYDROCHLORIDE [VANDF]', 'SY057921', 'LOMEFLOXACIN HYDROCHLORIDE [WHO-DD]', 'LOMEFLOXACIN MONOHYDROCHLORIDE [MI]', 'EU-0100678', 'L0216', 'C08053', 'D00873', 'L 2906', 'L-6500', 'LOMEFLOXACIN HYDROCHLORIDE [ORANGE BOOK]', 'O11839', 'A845801', 'A845802', 'A858587', 'TERT-BUTYL4-FLUORO-2-FORMYLPHENYLCARBAMATE', 'SR-01000075959-1', 'SR-01000075959-5', 'Q27107226', 'Lomefloxacin monohydrochloride, Antibiotic for Culture Media Use Only', '1-ethyl-6,8-bis(fluoranyl)-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid hydrochloride', '1-Ethyl-6,8-difluoro-7-(3-methyl-1-piperazinyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid Hydrochloride', '1-ethyl-6,8-difluoro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid hydrochloride', '1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid hydrochloride;Lomefloxacin', '3-Quinolinecarboxylic acid,1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-,monohydrochloride', 'lomefloxacin', 'Lomefloxacin (hydrochloride)', '98079-52-8']	351.139448	1.83205	positive	mcedrug	pluskal_fda_drugs_5006_B7_id
PGBHMTALBVVCIT-VCIWKGPPSA-N	PGBHMTALBVVCIT	NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O	Framycetin	['Framycetin', 'neomycin', 'NEOMYCIN B', '119-04-0', 'Fradiomycin', 'Mycifradin', 'Soframycin', 'Fradiomycin B', 'Enterfram', 'Framygen', 'Actilin', 'Neomas', 'Fradiomycinum', 'Framicetina', 'Framycetine', 'Framycetinum', 'Neomycin B sulfate', 'Caswell No. 595', 'Nivemycin', 'NEOMYCIN SULFATE', 'Antibiotic 10676', '1404-04-2', 'Neobrettin', 'USAF CB-19', 'CCRIS 5462', 'Framidal', 'Framycin', 'Francetin', 'Dekamycin iii', 'HSDB 3242', 'Soframycine', 'Actiline', 'Framycetin (INN)', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol', 'Neo-Rx', 'Antibiotique', 'Myacyne', 'Neolate', 'ANTIBIOTIQUE EF 185', 'Neomycin sulphate', 'CHEBI:7508', 'Vonamycin powder V', 'Neomcin', 'Neomin', '4BOC774388', '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', 'Neomicina [DCIT]', 'Framycetinum [INN-Latin]', 'Neomicina', 'Neomycine', 'Neomycinum', 'PIMAVECORT', 'FRAMYCETIN [INN]', 'Neomycine [INN-French]', 'Neomycinum [INN-Latin]', 'Framycetine [INN-French]', 'NMY', 'Framicetina [INN-Spanish]', 'Framycetin [INN:BAN:DCF]', 'Bycomycin', 'Jernadex', '11004-65-2', 'Fradiomycin B;Neomycin B', 'Neomycin B Hexaacetate', 'Neomycin [INN:BAN]', 'EINECS 204-292-2', 'EINECS 215-766-3', 'EPA Pesticide Chemical Code 006303', 'BRN 0101621', 'Mycerin', 'UNII-I16QD7X297', 'UNII-4BOC774388', 'Antibiotic 956', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol', 'NEOMYCINB', 'Neomycin Trisulfate Hydrate Deuterated', 'Antibiotic produced by Streptomyces decaris. Neomycin B', 'NEOMYCIN B [MI]', 'Prestwick3_000158', 'Neomycin B; Fradiomycin B', 'SCHEMBL3279', 'FRAMYCETIN [WHO-DD]', 'BSPBio_000296', 'GTPL709', 'NEOMYCIN B [USP-RS]', '4-18-00-07476 (Beilstein Handbook Reference)', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-beta-D-ribofuranosyl-(1-5))-2-deoxy-', 'BPBio1_000326', 'CHEMBL184618', 'DTXSID2023359', 'HMS2089P15', 'I16QD7X297', 'AKOS024284361', 'CS-6390', 'DB00452', 'NCGC00179612-01', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-.beta.-L-idopyranosyl-(1.->3)-O-.beta.-D-ribofuranosyl-(1->5)]-O-[2,6-diamino-2,6-dideoxy-.alpha.-D-glucopyranosyl-(1->4)]-2-deoxy', 'HY-17624', 'AB00443887', 'NS00072944', 'C01737', 'D05140', 'AB00443887-03', 'EN300-7480789', 'MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN', 'ANTIBIOTIC PRODUCED BY STREPTOMYCES DECARIS', 'J-004060', 'Q4492348', 'BRD-K71013094-065-01-2', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol', '6-(2-{(4S,2R,3R,5R)-4-[(5S,6S,2R,3R,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxy( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yloxy }(3S,6S,1R,2R,4R)-4,6-diamino-3-hydroxycyclohexyloxy)(3S,2R,4R,5R,6R)-5-amino- 2-(aminomethyl)-2H', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXY-', 'Framycetin sulphate', 'Framycetin sulfate', '4146-30-9', 'Neomycin B trisulfate', 'Framycetin (sulfate)', 'Framycin sulfate', 'Neomycin trisulfate', 'UNII-Y3720KZ4TQ', 'Y3720KZ4TQ', 'EINECS 223-969-3', 'Neomycin B sulphate', 'Neomycin sulphate B (Framycetin sulphate)', 'Neomycin B, sulfate (salt)', 'Bykomycin', 'Neomix', '(2S,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((2R,3S,4R,5S)-5-(((1R,2R,3S,5R,6S)-3,5-diamino-2-(((2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-6-hydroxycyclohexyl)oxy)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)oxy)tetrahydro-2H-pyran-3,4-diol tris(sulfate)', 'Tuttomycin', 'Endomixin', 'Fraquinol', 'Myacine', 'NCGC00181303-02', '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-b-L-idopyranosyl)-b-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-a-D-glucopyranoside trisulfate (salt)', 'DSSTox_CID_21074', 'DSSTox_RID_79620', 'DSSTox_GSID_41074', 'Neomycin b, sulphate (salt)', 'CHEMBL3188205', 'KWBUARAINLGYMG-JGMIRXPNSA-N', 'DTXSID801016143', 'FRAMYCETIN SULFATE [MART.]', 'FRAMYCETIN SULFATE [WHO-DD]', 'Tox21_113619', 'HY-17624A', 'Neomycin B, sulfate (1:3) (salt)', 'AKOS032953813', 'FRAMYCETIN SULFATE [EP MONOGRAPH]', 'MS-31694', 'CS-0014932', 'NS00083418', 'G12268', 'M02157', 'Q27294207', 'Framycetin', 'Framycetin (sulfate)', '4146-30-9']	614.312286	-8.895300000000017	missing	mcedrug	pluskal_fda_drugs_5006_B7_id
ZNEWHQLOPFWXOF-UHFFFAOYSA-N	ZNEWHQLOPFWXOF	O=S(=O)(O)CCS	O=S(=O)(O)CCS	2-Mercaptoethanesulfonic acid	['2-Mercaptoethanesulfonic acid', 'coenzyme M', '3375-50-6', '2-sulfanylethanesulfonic acid', '2-Mercaptoethanesulphonic acid', 'reduced coenzyme M', '9005-46-3', 'Mercaptoethanesulfonic acid', 'HS-CoM', 'beta-Mercaptoethanesulfonic acid', '2-mercaptoethanesulfonate', '2-sulfanylethane-1-sulfonic acid', 'Ethanesulfonic acid, 2-mercapto-', '2-sulfanylethylsulfonate', '1-THIOETHANESULFONIC ACID', 'VHD28S0H7F', '2-mercaptoethylsulfonate', 'CoM', 'CHEBI:17905', 'Mistabronco', 'DTXSID8023264', 'NSC113891', 'UNII-VHD28S0H7F', 'coenzima M', 'reduced CoM', 'EINECS 222-167-0', 'MESNA FREE ACID', 'Spectrum_000153', '2-MERCAPTOETHANE', '2-mercaptoethylsulfonic acid', 'SCHEMBL80705', 'KBioSS_000633', 'BIDD:GT0428', 'DivK1c_000755', '2-mercapto-ethanesulfonic acid', 'CHEMBL1098319', 'KBio1_000755', 'KBio2_000633', 'KBio2_003201', 'KBio2_005769', '2-mercapto-1-ethanesulfonic acid', 'NINDS_000755', 'Casein sodium salt from bovine milk', 'AKOS006227755', 'DB09110', 'IDI1_000755', '.BETA.-MERCAPTOETHANESULFONIC ACID', 'NCI60_000306', 'FT-0603636', 'NS00003829', 'C03576', 'EN300-7577322', 'Q27102715', '3190F3F8-4A38-4A3A-85D6-6442B8D6C991', 'Sodium 2-mercaptoethanesulfonate', '19767-45-4', '2-Mercaptoethanesulfonic acid', 'Sodium 2-mercaptoethanesulfonate', '19767-45-4']	141.975836	-0.1959999999999998	negative	mcedrug	pluskal_fda_drugs_5006_B8_id
FZHXIRIBWMQPQF-SLPGGIOYSA-N	FZHXIRIBWMQPQF	NC(C=O)C(O)C(O)C(O)CO	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal	['(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal', 'aldehydo-D-glucosamine', '2-amino-2-deoxy-aldehydo-D-glucose', '35110-26-0', 'GLUCOSAMINE [MI]', 'GLUCOSAMINE [INN]', 'GLUCOSAMINE [HSDB]', 'GLUCOSAMINE [INCI]', 'GLUCOSAMINE [USAN]', 'GLUCOSAMINE [VANDF]', 'SCHEMBL3264', 'GLUCOSAMINE [WHO-DD]', 'CHEBI:20993', '(2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxy-hexanal', 'FZHXIRIBWMQPQF-SLPGGIOYSA-N', 'HY-B1125', 'D-Glucopyranose, 2-amino-2-deoxy-', 's6400', 'AKOS006277059', 'CS-4722', 'AS-75582', 'GLUCOPYRANOSE, 2-AMINO-2-DEOXY-, D-', 'EN300-157415', 'Glucosamine sulfate', 'D-GLUCOSAMINE SULFATE', '29031-19-4', '(2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal sulfate', '33508-19-9', 'Gevolox', 'Arthro', 'Glucosaminsulfat', 'Dona', '2-Amino-2-deoxy-D-glucose sulfate (salt)', 'Sulfato de glucosamina', 'EINECS 249-379-6', '(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal; sulfuric acid', '216447-61-9', 'MFCD00135940', 'D-Glucose, 2-amino-2-deoxy-, sulfate (salt)', 'SCHEMBL22031', 'DTXSID30944241', 'HY-N0487', 's3850', 'AKOS016009888', 'D-Glucosamine Salt (Sulfate/Chloride)', 'CCG-267216', 'AS-15566', 'CS-0009005', 'Sulfuric acid--2-amino-2-deoxyhexose (1/1)', 'EN300-7372813', 'A875270', 'W-107012', 'Glucosamine (sulfate)', '(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal', 'Glucosamine (sulfate)', '29031-19-4']	179.079373	-3.4123999999999994	positive	mcedrug	pluskal_fda_drugs_5006_B8_id
SSCSSDNTQJGTJT-UHFFFAOYSA-N	SSCSSDNTQJGTJT	CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21	CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21	carbazochrome	['carbazochrome', '69-81-8', 'Adrenochrome semicarbazone', 'Adrenostazin', 'Adedolon', 'Adchnon', 'Adrenochrome monosemicarbazone', 'Carbazochrom', 'Cromadrenal', 'Sangostasin', 'Sangostazin', 'Adrenoxyl', 'Adrezon', 'Adrokson', 'Adroxon', 'Cartabes', '2-(3-Hydroxy-1-methyl-6-oxo-2,3-dihydro-1H-indol-5(6H)-ylidene)hydrazinecarboxamide', 'Adrenostan', 'Cromosil', 'Adenocrome monosemicarbazone', 'NSC 73742', '3-Hydroxy-1-methyl-5,6-inodlindionsemicarbazon', 'NSC-73742', 'DTXSID3048310', '81F061RQS4', '3-Hydroxy-1-methyl-5,6-indolinedione semicarbazone', 'MFCD00130253', 'Hydrazinecarboxamide, 2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-', '(3,6-dihydroxy-1-methyl-2,3-dihydroindol-5-yl)iminourea', 'NCGC00164521-01', 'Adrenoxil', 'Cromoxin', 'Apara', '5,6-INDOLINEDIONE, 3-HYDROXY-1-METHYL-, 5-SEMICARBAZONE', 'Carbazochromum', 'Carbazocromo', 'Adrenochrome monosemicarbazone; Adrenostazin; Adrenoxyl; Adrezon', 'Carbazochrome [INN:JAN]', 'Adrenochrome monosemicarbazon', 'Carbazochromum [INN-Latin]', 'Carbazocromo [INN-Spanish]', 'EINECS 200-717-0', 'UNII-81F061RQS4', 'L 502', 'Carbazochrome,(S)', '3-Hydroxy-1-methyl-5-semicarbazono-6(5H)-indolinon', 'Adrenochromsemicarbazon', '[(Z)-(3-hydroxy-1-methyl-6-oxo-2,3-dihydroindol-5-ylidene)amino]urea', 'Carbazochrome (JAN/INN)', 'CARBAZOCHROME [MI]', 'CARBAZOCHROME [INN]', 'CARBAZOCHROME [JAN]', 'CARBAZOCHROME [MART.]', 'SCHEMBL506178', 'CARBAZOCHROME [WHO-DD]', 'CHEMBL2051960', 'CHEMBL4789892', 'SCHEMBL11036230', 'CHEBI:31349', 'DTXCID00809636', 'SSCSSDNTQJGTJT-UHFFFAOYSA-N', 'XSXCZNVKFKNLPR-SDQBBNPISA-N', 'XSXCZNVKFKNLPR-UHFFFAOYSA-N', 'AMY39497', 'BCP15360', 'HY-B1587', 'NSC73742', 'Tox21_113160', 's5084', 'ZINC03871875', 'AKOS015896532', 'AKOS024319075', 'AKOS030242682', 'CCG-266833', 'DB09012', 'DS-4533', 'SB67333', 'CAS-69-81-8', 'NCGC00344541-01', 'AC-31089', 'SY057431', '5, 3-hydroxy-1-methyl-, 5-semicarbazone', 'ADRENOCHROME MONOSEMICARBAZONE [MI]', 'A0176', 'CS-0013486', 'NS00077991', 'D01864', 'H11624', 'Q1104521', 'W-104582', '5,6-dihydro-3-hydroxy-1-methyl-5,6-indolindion-5-semicarbazon', '2,3-Dihydro-3-hydroxy-1-methyl-1H-indole-5,6-dione-5-semicarbazone', '3-Hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione 5-semicarbazone #', '(E)-2-(3-hydroxy-1-methyl-6-oxo-2,3-dihydro-1H-indol-5(6H)-ylidene)hydrazinecarboxamide', '{[(5E)-3-Hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene]amino}urea', 'Hydrazinecarboxamide,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-', 'carbazochrome', 'Carbazochrome', '69-81-8']	236.09094	-0.2405400000000002	missing	mcedrug	pluskal_fda_drugs_5006_B8_id
DCOPUUMXTXDBNB-UHFFFAOYSA-N	DCOPUUMXTXDBNB	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	diclofenac	['diclofenac', '15307-86-5', 'Diclofenac acid', 'dichlofenac', 'Diclofenacum', 'Diclophenac', 'Diclofenaco', '2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid', 'ProSorb-D', 'Diclofenac resinate', 'Voltarol', 'Diclofenac free acid', 'Zorovolex', 'Zorvolex', '2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', 'Diclofenamic acid', '2-(2,6-Dichloroanilino)phenylacetic Acid', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid', '2-[2-(2,6-dichloroanilino)phenyl]acetic acid', 'CHEBI:47381', 'HSDB 7234', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-', 'EINECS 239-348-5', 'Solaraze', 'UNII-144O8QL0L1', 'BRN 2146636', 'Voltaren-XR', 'ACETIC ACID, (o-(2,6-DICHLOROANILINO)PHENYL)-', '144O8QL0L1', 'LAS41007', 'LAS-41007', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid', 'CHEMBL139', '{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid', '2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID', '[2-(2,6-Dichloroanilino)phenyl]acetic acid', 'DTXSID6022923', 'EC 239-348-5', '15307-86-5 (free)', 'Olfen', '2-[2-(2,6-dichlorophenyl)aminophenyl]ethanoic acid', 'MFCD00056694', 'Dicrofenac', 'Solaraze (TN)', 'DICLOFENAC (MART.)', 'DICLOFENAC [MART.]', '(O-(2,6-DICHLOROANILINO)PHENYL)ACETIC ACID', 'Enfenamic acid; N-Phenethylanthranilic acid; RH 8', '2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid', '(2-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETIC ACID', '2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetic Acid (Diclofenac)', 'Diclofenacum [INN-Latin]', 'Diclofenaco [INN-Spanish]', 'DIF', '(2-(2,6-dichloroanilino)phenyl)acetic acid', 'ACECLOFENAC IMPURITY A (EP IMPURITY)', 'ACECLOFENAC IMPURITY A [EP IMPURITY]', '(2-((2,6-Dichlorophenyl)amino-phenyl)acetic acid (HD)', 'Diclofenac [USAN:INN:BAN]', 'ISV-205', 'Zorvolex (TN)', '57 - Pharmaceuticals', 'Spectrum_000930', 'DICLOFENAC [MI]', 'S17 - Pharmaceuticals', 'DICLOFENAC [INN]', '128402-48-2', 'Diclofenac (USAN/INN)', 'Prestwick0_000594', 'Prestwick1_000594', 'Prestwick2_000594', 'Prestwick3_000594', 'Spectrum2_000991', 'Spectrum3_000385', 'Spectrum4_000506', 'Spectrum5_000867', 'DICLOFENAC [HSDB]', 'DICLOFENAC [USAN]', 'DICLOFENAC [VANDF]', 'Epitope ID:116873', 'AM01 - Analgesic mixture', 'SCHEMBL2799', 'DICLOFENAC [WHO-DD]', 'Lopac0_000441', 'Oprea1_011155', 'BSPBio_000468', 'BSPBio_002169', 'KBioGR_001051', 'KBioGR_002306', 'KBioSS_001410', 'KBioSS_002308', 'MLS006011795', 'BIDD:GT0380', 'DivK1c_000272', 'DivK1c_000402', 'SPBio_001081', 'SPBio_002687', 'BPBio1_000516', 'DTXCID802923', 'GTPL2714', 'DICLOFENAC [ORANGE BOOK]', 'BDBM13066', 'HMS501E04', 'KBio1_000272', 'KBio1_000402', 'KBio2_001410', 'KBio2_002306', 'KBio2_003978', 'KBio2_004874', 'KBio2_006546', 'KBio2_007442', 'KBio3_001389', 'KBio3_002786', 'M01AB05', 'M02AA15', 'S01BC03', '2b17', 'cMAP_000014', 'NINDS_000272', 'NINDS_000402', 'HMS2090C10', 'HMS3886F09', 'BCP09087', 'BCP13860', 's6073', 'AKOS001579542', 'DB00586', 'KS-1258', 'IDI1_000272', 'IDI1_000402', 'NCGC00021125-01', 'NCGC00021125-02', 'NCGC00021125-11', 'AC-27673', 'HY-15036', 'o-(2,6-dichloroanilino)phenylacetic acid', 'SMR001550371', 'SY038623', 'SBI-0051341.P003', 'Diclofenac 1000 microg/mL in Acetonitrile', 'D3748', 'FT-0624731', 'FT-0666643', 'NS00000212', 'UNM000001216103', '[2-(2,6-Dichloroanilino)phenyl]acetic acid #', 'C01690', 'D07816', 'EN300-119509', 'H10425', '[o-(2,6-dichloro-anilino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)amino]phenylacetic acid', 'AB01275502-01', 'AB01275502_02', '2-(2-(2,6-dichlorophenylamino)phenyl)acetic acid', '2-[(2,6-dichlorophenyl)amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)amino]-phenyl-acetic acid', 'Q244408', '[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid', '2-[(2,6-dichlorophenyl)-amino]-benzeneacetic acid', '2-[(2,6-dichlorophenyl)-amino]-phenyl-acetic acid', '2-[2-(2,6-dichlorophenylamino)phenyl]-acetic acid', 'SR-01000003041-3', '2-[2-(2,6-dichlorophenylamino)-phenyl]-acetic acid', 'BRD-K08252256-236-05-6', 'BRD-K08252256-236-17-1', 'Z57664869', 'F0722-0745', 'Diclofenac sodium', 'QTG126297Q', 'Voltaren', '15307-79-6', 'Diclofenac sodium salt', 'Sodium diclofenac', 'Prophenatin', 'Neriodin', 'Diclophenac sodium', 'GP 45840', 'Benfofen', 'Dyloject', 'Ecofenac', 'Abitren', 'Diclofenac (Sodium)', 'Diclophlogont', 'Dealgic', 'Deflamat', 'Delphinac', 'Diclomax', 'Dicloreum', 'Duravolten', 'Effekton', 'Feloran', 'Lexobene', 'Pennsaid', 'Primofenac', 'Rewodina', 'Voldal', 'Xenid', 'Orthophen', 'Novapirina', 'Rhumalgan', 'Sodium (o-(2,6-dichloroanilino)phenyl)acetate', 'DICLOFLEX', 'CHEBI:4509', 'DTXSID3037208', 'Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, monosodium salt', 'sodium 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetate', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid sodium salt', 'NSC-756725', 'Sodium (o-((2,6-dichlorophenyl)amino)phenyl)acetate', 'sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate', '(o-(2,6-Dichloroanilino)phenyl)acetic acid sodium salt', 'MLS000028386', '(o-(2,6-Dichloroanilino)phenyl)acetic acid monosodium salt', 'DTXCID1017208', '2-((2,6-Dichlorophenyl)amino)benzeneacetic acid monosodium salt', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, monosodium salt', 'MFCD00082251', 'NCGC00017082-02', 'Anthraxiton', 'Allvoran', 'Batafil', 'Delimon', 'Delphimix', 'Dichronic', 'GP-45840', 'Kriplex', 'Ortofen', 'SMR000058567', 'Tsudohmin', 'Valetan', 'Voltarene', 'Vonafec', 'Blesin', 'Urigon', 'Vurdon', 'ARTHROTEC COMPONENT DICLOFENAC SODIUM', 'CAS-15307-79-6', 'DICLOFENAC SODIUM COMPONENT OF ARTHROTEC', 'Diclofenac sodium 100 microg/mL in Acetonitrile', 'Voltaren ophthalmic', 'diclofenac diethylammonium', 'Sodium (2-((2,6-dichlorophenyl)amino)phenyl)acetate', 'Sodium 2-[2-[(2,6-Dichlorophenyl)amino]phenyl]acetate', 'sodium 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate', 'DICLOFENAC SODIUM (MART.)', 'DICLOFENAC SODIUM [MART.]', 'Assaren', 'DICLOFENAC SODIUM (USP-RS)', 'DICLOFENAC SODIUM [USP-RS]', 'Voltaren Gel', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, monosodium salt [CAS]', 'DICLOFENAC SODIUM (EP MONOGRAPH)', 'DICLOFENAC SODIUM [EP MONOGRAPH]', 'DICLOFENAC SODIUM (USP MONOGRAPH)', 'DICLOFENAC SODIUM [USP MONOGRAPH]', 'SMR000449318', 'CCRIS 1909', 'Sodium [O-(2,6-dichloroanilino)phenyl]acetate', 'EINECS 239-346-4', 'Ba 47210', 'Diclofenac sodium injection', 'Diclofenac sodium topical gel', 'Berifen', 'DIC075V', 'Diclofenac sod', 'UNII-QTG126297Q', 'sodium 2-(2-(2,6-dichlorophenylamino)phenyl)acetate', 'TDS 943', 'Sodium (o-(2,6-dichloroanilino)phenyl) acetate', 'Diclofenac, Sodium', 'Voltaren (TN)', 'Diclofenac sodium [USAN:USP:JAN]', 'Diclofenac Sodium,(S)', 'Opera_ID_564', 'SODIUM DICHLOFENAC', 'Lopac-D-6899', 'EC 239-346-4', 'CHEMBL1034', 'SCHEMBL24009', 'sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate', 'MLS000758255', 'MLS001148587', 'MLS001423970', 'MLS002222163', 'MLS003882590', 'SPECTRUM1500237', 'VOLTAREN ARTHRITIS PAIN', 'DICLOFENAC SODIUM [JAN]', 'Diclofenac sodium (JP17/USP)', 'DICLOFENAC SODIUM [USAN]', 'Diclofenac for system suitability', 'HMS500N14', 'DICLOFENAC SODIUM [VANDF]', 'REGID_for_CID_5018304', 'Acetic acid, o-(2,6-dichloroanilino)phenyl-, monosodium salt', 'HMS1569H10', 'HMS1920E16', 'HMS2051M05', 'HMS2091M06', 'HMS2096H10', 'HMS2235O06', 'HMS2236D03', 'HMS3261I04', 'HMS3369K11', 'HMS3371J05', 'HMS3393M05', 'HMS3650B13', 'HMS3655A22', 'HMS3713H10', 'HMS3884C16', 'KUC112363N', 'DICLOFENAC SODIUM [WHO-DD]', 'BCP02915', 'DICLOFENAC SODIUM SALT [MI]', 'Tox21_110770', 'Tox21_300265', 'Tox21_500441', 'CCG-39754', 's1903', 'AKOS000310014', 'AKOS005267222', 'AKOS024278942', 'DICLOFENAC SODIUM [GREEN BOOK]', 'Tox21_110770_1', 'AC-1487', 'BCP9000605', 'CCG-100765', 'DICLOFENAC SODIUM [ORANGE BOOK]', 'KS-5038', 'LP00441', 'NC00015', 'NSC 756725', 'SDCCGSBI-0050426.P002', 'KSC-322-017', 'NCGC00015361-01', 'NCGC00015361-02', 'NCGC00015361-03', 'NCGC00015361-04', 'NCGC00017082-01', 'NCGC00017082-03', 'NCGC00021125-03', 'NCGC00093858-01', 'NCGC00093858-02', 'NCGC00094648-01', 'NCGC00094648-02', 'NCGC00253928-01', 'NCGC00261126-01', 'BD166162', 'CPD000449318', 'HY-15037', 'BCP0726000303', 'D2508', 'Diclofenac Sodium Salt (1mg/ml in Methanol)', 'EU-0100441', 'NS00077139', 'Sodium 2-(2,6-Dichloroanilino)phenylacetate', 'SW196404-3', 'sodium 2-(2,6-dichloroanilino)-phenylacetate', 'BIM-0051341.0001', 'D 6899', 'D00904', 'D78205', 'A809387', 'sodium 2-[(2,6-dichlorophenyl)amino]phenylacetate', 'Monosodium 2-(2,6-dichlorophenylamino)phenylacetate', 'Q-200965', 'sodium 2-[(2,6-dichlorophenyl)-amino]phenylacetate', '2-(2,6-Dichloroanilino)phenylacetic Acid Sodium Salt', 'Q12430631', 'sodium 2-[(2,6-dichlorophenyl)-amino]-phenyl-acetate', 'sodium 2-[(2,6-dichlorophenyl)-amino]-phenylacetate', 'sodium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid', '2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid sodium', 'Diclofenac Sodium 1.0 mg/ml in Methanol (as free acid)', 'Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, sodium salt (1:1)', 'diclofenac', 'Diclofenac (Sodium)', '15307-79-6']	295.016684	3.5481700000000016	both	mcedrug	pluskal_fda_drugs_5006_B8_id
PGBHMTALBVVCIT-VCIWKGPPSA-N	PGBHMTALBVVCIT	NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O	Framycetin	['Framycetin', 'neomycin', 'NEOMYCIN B', '119-04-0', 'Fradiomycin', 'Mycifradin', 'Soframycin', 'Fradiomycin B', 'Enterfram', 'Framygen', 'Actilin', 'Neomas', 'Fradiomycinum', 'Framicetina', 'Framycetine', 'Framycetinum', 'Neomycin B sulfate', 'Caswell No. 595', 'Nivemycin', 'NEOMYCIN SULFATE', 'Antibiotic 10676', '1404-04-2', 'Neobrettin', 'USAF CB-19', 'CCRIS 5462', 'Framidal', 'Framycin', 'Francetin', 'Dekamycin iii', 'HSDB 3242', 'Soframycine', 'Actiline', 'Framycetin (INN)', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol', 'Neo-Rx', 'Antibiotique', 'Myacyne', 'Neolate', 'ANTIBIOTIQUE EF 185', 'Neomycin sulphate', 'CHEBI:7508', 'Vonamycin powder V', 'Neomcin', 'Neomin', '4BOC774388', '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside', 'Neomicina [DCIT]', 'Framycetinum [INN-Latin]', 'Neomicina', 'Neomycine', 'Neomycinum', 'PIMAVECORT', 'FRAMYCETIN [INN]', 'Neomycine [INN-French]', 'Neomycinum [INN-Latin]', 'Framycetine [INN-French]', 'NMY', 'Framicetina [INN-Spanish]', 'Framycetin [INN:BAN:DCF]', 'Bycomycin', 'Jernadex', '11004-65-2', 'Fradiomycin B;Neomycin B', 'Neomycin B Hexaacetate', 'Neomycin [INN:BAN]', 'EINECS 204-292-2', 'EINECS 215-766-3', 'EPA Pesticide Chemical Code 006303', 'BRN 0101621', 'Mycerin', 'UNII-I16QD7X297', 'UNII-4BOC774388', 'Antibiotic 956', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol', 'NEOMYCINB', 'Neomycin Trisulfate Hydrate Deuterated', 'Antibiotic produced by Streptomyces decaris. Neomycin B', 'NEOMYCIN B [MI]', 'Prestwick3_000158', 'Neomycin B; Fradiomycin B', 'SCHEMBL3279', 'FRAMYCETIN [WHO-DD]', 'BSPBio_000296', 'GTPL709', 'NEOMYCIN B [USP-RS]', '4-18-00-07476 (Beilstein Handbook Reference)', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-beta-D-ribofuranosyl-(1-5))-2-deoxy-', 'BPBio1_000326', 'CHEMBL184618', 'DTXSID2023359', 'HMS2089P15', 'I16QD7X297', 'AKOS024284361', 'CS-6390', 'DB00452', 'NCGC00179612-01', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-.beta.-L-idopyranosyl-(1.->3)-O-.beta.-D-ribofuranosyl-(1->5)]-O-[2,6-diamino-2,6-dideoxy-.alpha.-D-glucopyranosyl-(1->4)]-2-deoxy', 'HY-17624', 'AB00443887', 'NS00072944', 'C01737', 'D05140', 'AB00443887-03', 'EN300-7480789', 'MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN', 'ANTIBIOTIC PRODUCED BY STREPTOMYCES DECARIS', 'J-004060', 'Q4492348', 'BRD-K71013094-065-01-2', '(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol', '6-(2-{(4S,2R,3R,5R)-4-[(5S,6S,2R,3R,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxy( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yloxy }(3S,6S,1R,2R,4R)-4,6-diamino-3-hydroxycyclohexyloxy)(3S,2R,4R,5R,6R)-5-amino- 2-(aminomethyl)-2H', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXY-', 'Neomycin (sulfate)', '1405-10-3', 'Framycetin', 'Neomycin (sulfate)', '1405-10-3']	614.312286	-8.895300000000017	missing	mcedrug	pluskal_fda_drugs_5006_B8_id
QVVOZYKELHAIPX-MWGADRMYSA-N	QVVOZYKELHAIPX	C[N+]1(CC2CC2)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12	C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	cimetropium	['cimetropium', 'Cimetropium ion', 'Cimetropium cation', '150521-16-7', 'UNII-1N3H74AYTK', '1N3H74AYTK', '(7(S)-(1alpha,2beta,4beta,5alpha,7beta))-9-(cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-3-oxa-9-azoniatricyclo(3.3.1.0(sup 2,4))nonane', 'CIMETROPIUM [WHO-DD]', 'CHEMBL2110773', 'DTXSID90164564', 'CHEBI:135516', 'DB09271', 'PD132870', 'NS00073716', 'Q27252634', '(1alpha,2beta,4beta,5alpha,7beta)-9-(Cyclopropylmethyl)-7-[(S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane', '(7(S)-(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.))-9-(CYCLOPROPYLMETHYL)-7-(3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-9-METHYL-3-OXA-9-AZONIATRICYCLO(3.3.1.0(SUP 2,4))NONANE', '[(1R,2R,4S,5S)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate', '[(1S,2S,4R,5R)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate', 'Cimetropium Bromide', '51598-60-8', 'Alginor', 'Cimetropium (Bromide)', 'Cimetropium bromide [INN]', 'DA-3177', '0C7M5WE60Q', '[(1S,2S,4R,5R)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide', 'Cimetropii bromidum', 'Bromuro de cimetropio', 'Bromure de cimetropium', 'Cimetropii bromidum [Latin]', 'UNII-0C7M5WE60Q', 'Bromure de cimetropium [French]', 'Bromuro de cimetropio [Spanish]', 'SCHEMBL26842', 'CHEMBL2105977', 'CIMETROPIUM BROMIDE [MI]', 'CIMETROPIUM BROMIDE [JAN]', 'CIMETROPIUM BROMIDE [MART.]', 'CIMETROPIUM BROMIDE [WHO-DD]', 'HY-U00106', 'AKOS040741552', 'CS-7142', 'DA 3177', '8-(Cyclopropylmethyl)-6beta,7beta-epoxy-3alpha-((S)-tropoyl)-1alphaH,5alphaH-tropanium bromid', '8-(Cyclopropylmethyl)-6beta,7beta-epoxy-3alpha-hydroxy-1alphaH,5alphaH-tropanium bromide, (-)-(S)-tropate', 'MS-27853', 'N-CYCLOPROPYLMETHYLSCOPOLAMINE BROMIDE', 'G12792', '(7(S)-(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.))-9-(CYCLOPROPYLMETHYL)-7-(3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-9-METHYL-3-OXA-9-AZONIATRICYCLO(3.3.1.0(SUP 2,4))NONANE BROMIDE', '(7(S)-(1alpha,2beta,4beta,5alpha,7beta))-9-(Cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-3-oxa-9-azoniatricyclo(3.3.1.0(sup 2,4))nonane bromide', '3-Oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane, 9-(cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, bromide, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-', '3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 9-(CYCLOPROPYLMETHYL)-7-((2S)-3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-9-METHYL-, BROMIDE (1:1), (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-', 'cimetropium', 'Cimetropium (Bromide)', '51598-60-8']	358.201285	1.7881899999999995	positive	mcedrug	pluskal_fda_drugs_5006_B8_id
FVTCRASFADXXNN-SCRDCRAPSA-N	FVTCRASFADXXNN	Cc1cc2c(cc1C)n(CC(O)C(O)C(O)COP(=O)(O)O)c1nc(=O)[nH]c(=O)c-1n2	Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1nc(=O)[nH]c(=O)c-1n2	flavin mononucleotide	"['flavin mononucleotide', ""Riboflavin 5'-phosphate"", 'Vitamin B2 phosphate', '146-17-8', 'Riboflavine phosphate', ""Riboflavin 5'-monophosphate"", 'RIBOFLAVIN PHOSPHATE', 'Riboflavin monophosphate', ""Riboflavin 5'-(dihydrogen phosphate)"", 'Flanin', 'Flavol', 'Flavine mononucleotide', 'Riboflavin mononucleotide', ""Riboflavine 5'-phosphate"", 'Riboflavine dihydrogen phosphate', 'FMN', 'Riboflavine monophosphate', ""Riboflavine 5'-monophosphate"", 'Riboflavin-5-phosphate', 'E101a', '7N464URE7E', 'CHEBI:17621', 'Vitamin B2 (riboflavin-5-phosphate)', '[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate', '1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol', '{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid', 'BRN 0068086', '(2R,3S,4S)-5-(7,8-Dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen phosphate', ""Riboflavine-5'-phosphate"", 'UNII-7N464URE7E', '1akq', '1akr', '1akt', '1akw', '1azl', '1czk', '1czl', '1czr', '1flm', '1nox', 'Flavinmononucleotid', ""Riboflavin, 5'-(dihydrogenphosphate)-"", 'EINECS 205-664-7', '1c7f', 'Alloxazine mononucleotide', ""Riboflavin-5'-phosphate na"", 'SCHEMBL41133', 'riboflavin-5-phosphate-sodium', '4-26-00-02554 (Beilstein Handbook Reference)', ""Riboflavin 5''''-Phosphate"", 'GTPL5185', 'CHEMBL1201794', 'DTXSID8023559', 'Riboflavine 5-phosphate (6CI)', 'SCHEMBL21544837', 'HY-B0964A', ""RIBOFLAVIN 5''-PHOSPHATE"", 'FLAVIN MONONUCLEOTIDE [MI]', ""Riboflavin5'-(dihydrogenphosphate)"", 'RIBOFLAVIN PHOSPHATE [VANDF]', 'BDBM50421345', 'RIBOFLAVIN PHOSPHATE [WHO-DD]', 'AKOS027326698', 'DB03247', 'CS-0013780', 'NS00069356', 'C00061', 'EN300-6477229', ""Riboflavine phosphate (Riboflavine 5'-phosphate)"", 'Q376061', ""Riboflavin 5'-(dihydrogen phosphate) (8CI,9CI)"", ""Benzo[g]pteridine, riboflavin 5'-(dihydrogen phosphate) deriv."", 'D-ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-, 5-(dihydrogen phosphate)', '130-40-5', 'riboflavin sodium phosphate', ""Riboflavin 5'-phosphate sodium"", 'FMN-Na', ""Riboflavin-5'-phosphate sodium"", 'Photrexa', 'RIBOFLAVIN PHOSPHATE SODIUM', 'Riboflavin (phosphate sodium)', ""Riboflavin 5'-monophosphate sodium salt"", 'Lactoflavin Phosphate Sodium Salt', 'Vitamin B2 Phosphate Sodium Salt', ""Riboflavin 5'-phosphate sodium anhydrous"", 'RIBOFLAVIN 5-PHOSPHATE SODIUM', 'Riboflavin-5-phosphate sodium', '957E53WV42', ""Sodium riboflavin 5'-phosphate"", ""Riboflavin 5'-(dihydrogen phosphate), sodium salt (1:1)"", 'Photrexa Viscous In Dextran 20%', 'CHEBI:32098', 'Sodium (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl hydrogen phosphate', 'Riboflavin sodium phosphate [JAN]', 'NSC-759230', ""Riboflavin 5'-(dihydrogen phosphate), monosodium salt"", 'RIBOFLAVIN SODIUM PHOSPHATE [MART.]', 'RIBOFLAVIN SODIUM PHOSPHATE ANHYDROUS', 'RIBOFLAVIN SODIUM PHOSPHATE [EP MONOGRAPH]', 'Riboflavina 5 fosfato de sodio', 'MFCD00065362', 'UNII-957E53WV42', 'Infuvite (TN)', 'EINECS 204-988-6', 'EINECS 244-868-0', ""Riboflavin 5'-(sodium hydrogen phosphate)"", 'Riboflavin Phosphate Sodium Salt (~70%)', 'SCHEMBL26122', '22251-85-0', ""Riboflavin 5'-(dihydrogen phosphate), sodium salt"", ""Riboflavine-5'-phosphate sodium"", 'Riboflavin Sodium Phosphate,(S)', 'DTXSID80889330', 'Flavin Mononucleotide Sodium Salt', 'HY-B0964', ""Riboflavin 5'-phosphate sodium salt"", 'Riboflavin sodium phosphate (JP17)', 'Flavin Mononucleotide Monosodium Salt', 'MFCD00150992', 'CCG-269524', 'CS-4449', 'NSC 759230', 'Riboflavin monophosphate monosodium salt', 'E106', 'SODIUM RIBOFLAVIN PHOSPHATE [INCI]', 'R0023', 'R0249', 'RIBOFLAVIN SODIUM PHOSPHATE [WHO-DD]', 'D01622', ""Riboflavin-5'-phosphate monosodium salt dihydrate"", 'A806082', 'FLAVIN MONONUCLEOTIDE MONOSODIUM SALT [MI]', 'W-108348', 'Q27271760', ""Riboflavin sodium phosphate; riboflavin 5'-(sodium hydrogen phosphate)"", 'sodium (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl hydrogenphosphate', 'sodium [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate dihydrate;Riboflavin phosphate sodium', 'flavin mononucleotide', 'Riboflavin (phosphate sodium)', '130-40-5']"	456.104615	-0.7246400000000002	both	mcedrug	pluskal_fda_drugs_5006_B8_id
ZNOVTXRBGFNYRX-STQMWFEESA-N	ZNOVTXRBGFNYRX	CN1c2c(NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)[nH]c(N)nc2=O	CN1c2c(NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[nH]c(N)nc2=O	Levomefolate calcium	['Levomefolate calcium', '151533-22-1', 'Calcium levomefolate', 'Levomefolinate calcium', 'Bodyfolin', 'Metafolin', 'Nutrifolin', 'LMCA', 'Extrafolate-S', 'L-methylfolate Calcium', 'Levomefolate (calcium)', 'L-5-mthf-ca', 'L-methylfolate-calcium', 'Deplin', 'LMC-A', 'UNII-A9R10K3F2F', 'Levomefolate calcium [USAN]', 'CALCIUM L-METHYLFOLATE', 'BAY86-7660', 'BAY 86-7660', 'A9R10K3F2F', 'L-5-Methyltetrahydrofolate calcium', 'Calcium L-5-methyltetrahydrofolate', 'L-5-methyl tetrahydrofolic', '(S)-2-(4-((((S)-2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid, calcium salt', 'CHEBI:189695', 'NDI 638', 'Metafolin (TN)', 'BEYAZ COMPONENT LEVOMEFOLATE CALCIUM', 'SAFYRAL COMPONENT LEVOMEFOLATE CALCIUM', 'LEVOMEFOLATE CALCIUM COMPONENT OF BEYAZ', '(6s)-5-methyltetrahydrofolic acid calcium salt', 'LEVOMEFOLATE CALCIUM COMPONENT OF SAFYRAL', 'Levomefolate calcium (USAN)', 'Calcium N-(4-((((6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamate', 'calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate', 'CALCIUM LEVOMEFOLATE (MART.)', 'CALCIUM LEVOMEFOLATE [MART.]', 'L-5-Methyletrahydrofolate calcium', 'Denovo', 'calcium (2S)-2-(4-((((6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioate', 'calcium (2S)-2-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzamido]pentanedioate', 'NDI 638 [FDMS]', 'CHEMBL1615371', 'LEVOMEFOLATE CALCIUM [VANDF]', 'MFCD18642975', 'CALCIUM LEVOMEFOLATE [WHO-DD]', 'AKOS025117256', 'AKOS025402270', 'AC-7457', 'CS-1066', 'GS-6017', 'HY-17383', 'LEVOMEFOLATE CALCIUM [ORANGE BOOK]', 'N-(4-(((2-Amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid calcium salt', 'D09354', 'CALCIUM L-5-METHYLTETRAHYDROFOLATE [DSC]', 'L-5-METHYLTETRAHYDROFOLIC ACID, CALCIUM SALT', 'Q27273818', '6(S)-5-METHYLTETRAHYDROFOLIC ACID, CALCIUM SALT [NDI]', '(S)-2-(4-((((S)-2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioicacid,calciumsalt', 'calcium (2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate', 'calcium (4-((((S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamate', 'calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate', 'L-Glutamic acid, N-(4-((((6S)-2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, calcium salt (1:1)', 'Levomefolate calcium', 'Levomefolate (calcium)', '151533-22-1']	459.186632	-0.9349599999999972	missing	mcedrug	pluskal_fda_drugs_5006_B9_id
IOOWNWLVCOUUEX-WPRPVWTQSA-N	IOOWNWLVCOUUEX	O=C(O)CC1CCC(NC(=O)Cc2cccs2)B(O)O1	O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1	Vaborbactam	['Vaborbactam', '1360457-46-0', 'RPX7009', 'RPX-7009', 'Vaborbactam [INN]', '2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid', 'CHEMBL3317857', '1C75676F8V', '1,2-Oxaborinane-6-acetic acid, 2-hydroxy-3-((2-(2-thienyl)acetyl)amino)-, (3R,6S)-', '2-((3R,6S)-2-hydroxy-3-(2-(thiophen-2-yl)acetamido)-1,2-oxaborinan-6-yl)acetic acid', 'RPX 7009', 'UNII-1C75676F8V', '2-[(3R,6S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-1,2-oxaborinan-6-yl]acetic acid', 'VABORBACTAM [MI]', 'Vaborbactam. RPX7009', 'Vaborbactam (USAN/INN)', 'Vaborbactam [USAN:INN]', 'VABORBACTAM [USAN]', 'VABORBACTAM [WHO-DD]', 'SCHEMBL620289', 'GTPL10871', 'VABORBACTAM [ORANGE BOOK]', 'IOOWNWLVCOUUEX-WPRPVWTQSA-N', 'DTXSID901027690', 'Vabomere (vaborbactam + meropenem)', 'EX-A2589', 'BDBM50089084', 'MFCD28502176', 'VABOMERE COMPONENT VABORBACTAM', 'AKOS032961376', 'CARBAVANCE COMPONENT VABORBACTAM', 'CS-6445', 'DB12107', 'compound 9f [PMID: 25782055]', 'NCGC00510003-01', '1575712-03-6', 'BV163750', 'HY-19930', 'MS-24261', 'VABORBACTAM COMPONENT OF CARBAVANCE', 'NS00073594', 'D10998', 'EN300-20818376', 'Q27252228', '{(3r,6s)-2-Hydroxy-3-[(Thiophen-2-Ylacetyl)amino]-1,2-Oxaborinan-6-Yl}acetic Acid', 'Vaborbactam', 'Vaborbactam', '1360457-46-0']	297.084224	0.3940899999999996	both	mcedrug	pluskal_fda_drugs_5006_B9_id
UOZODPSAJZTQNH-LSWIJEOBSA-N	UOZODPSAJZTQNH	NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O	paromomycin	['paromomycin', 'catenulin', 'Aminosidin', 'Neomycin E', 'Hydroxymycin', 'AMINOSIDINE', 'Monomycin A', 'Crestomycin', 'Estomycin', 'Paucimycin', '7542-37-2', 'Paromomycin I', 'Zygomycin A1', 'Paromomycine', 'Gabromycin', 'Humatin', 'Quintomycin C', 'Paramomycin Sulfate', 'Paromomicina', 'Paromomycinum', 'Paucimycinum', 'Antibiotic 503-3', 'Gabbromycin', 'Paromomycin [INN]', 'Antibiotic SF 767B', 'Paromomycin (INN)', 'R 400', '61JJC8N5ZK', 'ANTIBIOTIC SF-767B', 'Amminosidin', 'Humycin', 'Aminosidine I', 'CHEBI:7934', '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol', 'R-400', 'Antibiotic 2230D', 'paramomycin sulphate', 'Hydroxymycin sulfate', '134235-09-9', 'Paramomycin', 'Monomycin', 'Paromomycin (TN)', 'Paromomycin sulfate Rx346208', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-(((2R,3S,4R,5S)-5-(((1R,2R,3S,5R,6S)-3,5-diamino-2-(((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-hydroxycyclohexyl)oxy)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)oxy)tetrahydro-2H-pyran-3,4-diol', 'Aminosidine, sulfate', 'hATT & Paromomycin', 'Paromomycin [INN:BAN]', 'UNII-61JJC8N5ZK', 'Paromomycine [INN-French]', 'Paromomycinum [INN-Latin]', 'Paromomicina [INN-Spanish]', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-tetrahydropyran-3,4-diol', 'EINECS 231-423-0', 'BRN 0072285', 'SF 767B; Catenulin; Crestomycin; Gabbromicina', 'Human .alpha.-1-antitrypsin & Paromomyin', 'PAROMOMYCIN [MI]', 'PAROMOMYCIN [VANDF]', 'SCHEMBL4072', 'PAROMOMYCIN [WHO-DD]', '4-18-00-07534 (Beilstein Handbook Reference)', 'CHEMBL370143', 'DTXSID8023424', 'GTPL12160', 'AKOS030489917', 'DB01421', 'Paromomycin Deuterated Acetic Acid Salt', 'NCGC00166210-02', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-beta-D-ribofuranosyl-(1-5))-2-deoxy-', 'O-2-Amino-2-deoxy-.alpha.-D-glucopyranosyl-(1->4)-O-[O-2,6-diamino-2,6-dideoxy-.beta.-L-idopyranosyl-(1->3)-.beta.D-ribofuranosyl(1->5)]-2-deoxy-D-streptamine', 'NS00003180', 'C00832', 'D07467', 'EN300-122625', 'AB00639998_04', 'NEOMYCIN SULFATE IMPURITY E [EP IMPURITY]', 'Q415625', 'PAROMOMYCIN I; AMMINOSIDIN; CATENULIN; CRESTOMYCIN; MONOMYCIN A; NEOMYCIN E', '(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol', 'D-Streptamine, O-2,6-diamino-2,6-dideoxy-.beta.-L-idopyranosyl-(1->3)-O-.beta.-D-ribofuranosyl-(1->5)-O-(2-amino-2-deoxy-.alpha.-D-glucopyranosyl-(1-.4))-2-deoxy-', 'D-STREPTAMINE, O-2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-', 'DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXYSTREPTAMINE', 'O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXYSTREPTAMINE', 'O-2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-D-STREPTAMINE', 'Streptamine, O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-O-beta-D-ribofuranosyl-(1-5)-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4))-2-deoxy-', 'Paromomycin sulfate', '1263-89-4', 'Paromomycin sulfate salt', 'Aminosidine sulfate', 'Gabbromicina', 'Gabbroral', 'Aminosidin sulfate', 'Farmiglucin', 'Farminosidin', 'Aminoxidin', 'Humagel', 'Sinosid', 'Humycin sulfate', 'Paromomycin (sulfate)', 'Paromomycin sulphate', 'Aminosidine sulphate', 'Paramicina', 'Paricina', '845NU6GJPS', '1600 Antibiotic', '7205-49-4', 'NSC-758421', 'Paromomycin, sulfate (1:1)', 'CHEBI:7935', 'DTXCID0027806', 'DTXSID5047829', 'Pargonyl', 'FI-5853', 'Fi 5853', 'Aminosidine sulfate;Paromomycin sulfate salt', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-(((2R,3S,4R,5S)-5-(((1R,2R,3S,5R,6S)-3,5-diamino-2-(((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-hydroxycyclohexyl)oxy)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)oxy)tetrahydro-2H-pyran-3,4-diol sulfate', '(2S,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((2R,3S,4R,5S)-5-(((1R,2R,3S,5R,6S)-3,5-diamino-2-(((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-hydroxycyclohexyl)oxy)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)oxy)tetrahydro-2H-pyran-3,4-diol sulfate(1:x)', 'PAROMOMYCIN SULFATE (MART.)', 'PAROMOMYCIN SULFATE [MART.]', 'PAROMOMYCIN SULFATE (USP-RS)', 'PAROMOMYCIN SULFATE [USP-RS]', 'MFCD00079278', 'PAROMOMYCIN SULFATE (USP MONOGRAPH)', 'PAROMOMYCIN SULFATE [USP MONOGRAPH]', 'Paromomycin sulphates', 'Paromomycinsulfatesalt', 'Paromomycin sulfate [JAN]', 'UNII-845NU6GJPS', 'NSC227228', 'Paromomycin sulfate [USP:JAN]', '(1R,2R,3S,4R,6S)-4,6-diamino-2-((3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl)oxy)-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside sulfate', '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside sulfate', 'EINECS 215-031-7', 'Humatin (TN)', 'Paromomycine sulphate', 'ESTOMYCIN SULFATE', 'CRESTOMYCIN SULFATE', 'NCGC00166210-01', 'CAS-1263-89-4', 'SCHEMBL3355', 'Paromomycin sulphate (1:1)', 'MLS000028384', 'PENICILLAMINE [WHO-IP]', '59-04-1 (base)', 'Paromomycin sulfate (JAN/USP)', 'CHEMBL2206196', 'PAROMOMYCIN SULFATE [MI]', 'DTXSID601335979', '7542-37-2 (base)', 'PAROMOMYCIN SULFATE [VANDF]', 'HY-B0956', 'EINECS 230-575-5', 'Tox21_112349', '>94.0%(HPLC)', 'PAROMOMYCIN SULFATE [WHO-DD]', 'PAROMOMYCIN SULFATE [WHO-IP]', 's4183', 'PENICILLAMINUM [WHO-IP LATIN]', 'AKOS015855755', 'AKOS016009094', 'CCG-270398', 'CS-4433', 'KS-1378', 'NSC 758421', 'PAROMOMYCIN SULFATE [ORANGE BOOK]', 'O-2,6-Diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-O-beta-D-ribofuranosyl-(1->5)-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxystreptamine sulfate (salt)', 'SMR000058551', 'PAROMOMYCINI SULFAS [WHO-IP LATIN]', 'NS00076342', 'D00868', 'EN300-122766', 'Q-201537', 'Q27269495', 'Z1551627167', 'Paromomycin sulfate, Antibiotic for Culture Media Use Only', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol;sulfuric acid', '(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol; sulfuric acid', 'D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXY-, SULFATE (1:1)', 'D-STREPTAMINE, O-2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-, SULFATE (SALT)', 'D-STREPTAMINE, O-2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-.BETA.-D-RIBOFURANOSYL-(1->5))-2-DEOXY-, SULPHATE (SALT)', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl-(1->5))-2-deoxy-, sulfate (salt)', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl-(1->5))-2-deoxy-, Sulfate(salt)', 'D-STREPTAMINE, O-2-AMINO-2-DEOXY-alpha-D-GLUCOPYRANOSYL-(1->4)-O-(O-2,6-DIAMINO-2,6-DIDEOXY-beta-L-IDOPYRANOSYL-(1->3)-beta-D-RIBOFURANOSYL-(1->5))-2-DEOXY-, SULPHATE (SALT)', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-beta-D-ribofuranosyl-(1-5))-2-deoxy-, sulfate (salt)', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1.fwdarw.4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1.fwdarw.3)-beta-D-ribofuranosyl-(1.fwdarw.5))-2-deoxy-, sulfate (salt)', 'D-Streptamine, O-2-amino-2-deoxy-alpha-D-glucopyranosyl-1-(1-4)-O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-O-beta-D-ribofuranosyl-(1-5))-2-deoxy-, sulfate (1:1) (salt)', 'O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXYSTREPTAMINE SULFATE (SALT)', 'O-2,6-DIAMINO-2,6-DIDEOXY-.BETA.-L-IDOPYRANOSYL-(1->3)-O-.BETA.-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4))-2-DEOXYSTREPTAMINE SULPHATE (SALT)', 'O-2,6-DIAMINO-2,6-DIDEOXY-beta-L-IDOPYRANOSYL-(1->3)-O-beta-D-RIBOFURANOSYL-(1->5)-O-(2-AMINO-2-DEOXY-alpha-D-GLUCOPYRANOSYL-(1->4))-2-DEOXYSTREPTAMINE SULPHATE (SALT)', 'O-2,6-Diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-O-beta-D-ribofuranosyl-(1-5)-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4))-2-deoxystreptamine sulfate (salt)', 'paromomycin', 'Paromomycin (sulfate)', '1263-89-4']	615.296301	-8.861700000000015	negative	mcedrug	pluskal_fda_drugs_5006_B9_id
FBPFZTCFMRRESA-KVTDHHQDSA-N	FBPFZTCFMRRESA	OCC(O)C(O)C(O)C(O)CO	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	D-mannitol	['D-mannitol', 'mannitol', '69-65-8', 'Mannite', 'Osmitrol', 'Manna sugar', '87-78-5', 'Cordycepic acid', 'Osmofundin', 'Resectisol', 'Diosmol', 'Mannit', 'Mannazucker', 'Mannidex', 'Mannigen', 'Mannistol', 'Invenex', 'Isotol', 'Osmosal', 'Marine Crystal', 'Maniton-S', 'D-(-)-Mannitol', 'Bronchitol', 'Mannitol, D-', '(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol', 'Mannogem 2080', '(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol', 'DL-Mannitol', 'Mannitol 5%', 'Mannitol (VAN)', 'Aridol', 'Mannitol 10%', 'Mannitol 15%', 'Mannitol 20%', 'Osmitrol 5% In Water', 'Osmitrol 10% In Water', 'Osmitrol 15% In Water', 'Osmitrol 20% In Water', 'SDM No. 35', 'Hexahydroxyhexane', 'Resectisol In Plastic Container', 'Mannitol (USP)', 'Mannitol 5% In Plastic Container', 'NCI-C50362', 'Mannitol 10% In Plastic Container', 'Mannitol 15% In Plastic Container', 'Mannitol 20% In Plastic Container', 'CCRIS 369', 'Mannitolum', 'HSDB 714', 'Manitol', 'CHEBI:16899', 'BRN 1721898', 'Maniton s', 'Mannitol;Mannite', 'UNII-3OWL53L36A', 'Mannitol [USP]', 'NSC 407017', '3OWL53L36A', 'INS NO.421', 'OSMITROL 5% IN WATER IN PLASTIC CONTAINER', 'DTXSID1023235', 'OSMITROL 10% IN WATER IN PLASTIC CONTAINER', 'OSMITROL 15% IN WATER IN PLASTIC CONTAINER', 'OSMITROL 20% IN WATER IN PLASTIC CONTAINER', 'INS-421', 'E-421', 'MFCD00064287', 'NSC-407017', 'E421', 'DTXCID603235', '133-43-7', 'mannitol-d', 'DTXSID30858955', '4-01-00-02841 (Beilstein Handbook Reference)', 'Mannitol [USAN]', '1,2,3,4,5,6-Hexanehexol', 'manita', 'NCGC00164246-01', 'MANNITOL (II)', 'MANNITOL [II]', 'Mannidex 16700', 'E 421', 'MANNITOL (MART.)', 'MANNITOL [MART.]', 'MANNITOL (USP-RS)', 'MANNITOL [USP-RS]', 'MTL', 'MANNITOL 25%', 'MANNITOL (EP IMPURITY)', 'MANNITOL [EP IMPURITY]', 'rel-(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol', 'MANNITOL (EP MONOGRAPH)', 'MANNITOL [EP MONOGRAPH]', 'MANNITOL (USP MONOGRAPH)', 'MANNITOL [USP MONOGRAPH]', 'D-Mannit', 'CAS-69-65-8', 'ISOMALT IMPURITY B (EP IMPURITY)', 'ISOMALT IMPURITY B [EP IMPURITY]', 'Osmitrol (TN)', 'SMR000857324', 'SR-01000838849', 'D-Mannitol, EP, USP grade', 'NSC 9256', 'EINECS 200-711-8', 'EINECS 201-770-2', 'Cordycepate', 'D-mitobronitol', 'MANNITOL 10% W/ DEXTROSE 5% IN DISTILLED WATER', 'AI3-19511', 'Mannit p', 'NSC407017', 'D-?Mannitol', 'Bronchitol (TN)', '(D)-mannitol', 'Mannitol 25', 'Mannitol 35', 'Mannitol 60', 'D(-)Mannitol', 'Mannitol,(S)', 'Pearlitol 25 c', 'Pearlitol 50 c', 'Mannitol m300', 'Pearlitol 160 c', 'Mannitol 200', 'Mannitol 300', 'Pearlitol 200 sd', 'Pearlitol 300 dc', 'Mannitol 2080', 'D-Mannit 1000 microg/mL in Methanol', 'ARIDOL KIT', 'D-Mannitol (Osmitrol)', 'D-Mannitol (JP17)', 'MANNITOL [HSDB]', 'MANNITOL [INCI]', 'MANNITOL [FCC]', 'MANNITOL 15% W/ DEXTROSE 5% IN SODIUM CHLORIDE 0.45%', 'MANNITOL 5% W/ DEXTROSE 5% IN SODIUM CHLORIDE 0.12%', 'Crystalline mannitol fine', 'MANNITOL [MI]', 'MANNITOL [VANDF]', 'D-Mannitol, ACS reagent', 'D-Mannitol, >=98%', 'M0044', 'D-MANNITOL [JAN]', 'SCHEMBL919', 'bmse000099', 'CHEMBL689', 'Epitope ID:114705', 'MANNITOL [WHO-DD]', 'Isomalt impurity, mannitol-', 'GD11 Rx SCM C5', 'Crystalline mannitol standard', 'D-MANNITOL [WHO-IP]', 'ED1D1E61-FEFB-430A-AFDC-D1F4A957FC3D', 'MLS001335977', 'MLS001335978', 'D-Mannitol, Biochemical grade', 'Crystalline mannitol extra-fine', 'MANNITOL [ORANGE BOOK]', 'D-Mannitol, AR, >=99%', 'D-Mannitol, LR, >=99%', 'CHEBI:29864', 'CURESTEM CELL HEALER C20', 'FBPFZTCFMRRESA-KVTDHHQDSA-N', 'MANNITOLUM [WHO-IP LATIN]', 'DTXCID001324372', 'HMS2230N11', '287100-73-6', 'AMY33410', 'Aridol Bronchial Challenge Test Kit', 'HY-N0378', 'Tox21_112092', 'Tox21_201487', 'Tox21_300483', 'POTASSIUMNONAFLUORO-T-BUTOXIDE', 'AKOS006280947', 'D-Mannitol, plant cell culture tested', 'Tox21_112092_1', 'BCP9000575', 'CCG-266445', 'D-Mannitol, BioXtra, >=98% (GC)', 'DB00742', 'D-Mannitol, NIST(R) SRM(R) 920', 'NCGC00164246-03', 'NCGC00164246-04', 'NCGC00164246-05', 'NCGC00254277-01', 'NCGC00259038-01', '85085-15-0', 'AC-12776', 'AC-14054', 'AS-30501', 'D-Mannitol, tested according to Ph.Eur.', 'D-Mannitol, p.a., 96.0-101.5%', 'D-Mannitol, SAJ first grade, >=99.0%', 'SORBITOL-MANNITOL COMPONENT MANNITOL', 'D-Mannitol, SAJ special grade, >=99.0%', 'NS00068035', 'S2381', 'SW220287-1', 'MANNITOL COMPONENT OF SORBITOL-MANNITOL', 'C00392', 'D00062', 'EN300-212188', 'AB00443917_06', 'ISOMALT IMPURITY, MANNITOL- [USP IMPURITY]', 'ISOMALT IMPURITY, MANNITOL-(USP IMPURITY)', 'Q407646', 'Q-101039', 'SR-01000838849-3', 'SR-01000838849-4', 'D-Mannitol, ACS reagent, for microbiology, >=99.0%', 'LACTITOL MONOHYDRATE IMPURITY C [EP IMPURITY]', 'D-Mannitol, meets EP, FCC, USP testing specifications', 'Mannitol, European Pharmacopoeia (EP) Reference Standard', 'Z1198149813', 'D-Mannitol, BioUltra, >=99.0% (sum of enantiomers, HPLC)', 'Mannitol, United States Pharmacopeia (USP) Reference Standard', 'D-Mannitol, >=99.9999% (metals basis), for boron determination', 'Mannitol, Pharmaceutical Secondary Standard; Certified Reference Material', 'D-mannitol', 'DL-Mannitol', '87-78-5']	182.079038	-3.5854000000000004	missing	mcedrug	pluskal_fda_drugs_5006_B9_id
NDAUXUAQIAJITI-UHFFFAOYSA-N	NDAUXUAQIAJITI	CC(C)(C)NCC(O)c1cc(CO)c(O)cc1	CC(C)(C)NCC(O)c1cc(CO)c(O)cc1	Salbutamol	"['Salbutamol', 'albuterol', '18559-94-9', 'Proventil', 'Ventoline', 'Broncovaleas', 'dl-Albuterol', 'dl-Salbutamol', 'Salbutamolum', 'Asthalin', 'Cobutolin', 'Salbulin', 'Salbuvent', 'Saventol', 'Aerolin', 'Asmaven', 'Spreor', 'Asmol', 'Ventolin Inhaler', 'Sultanol', 'Sultanol N', 'Ventolin', 'Proventil HFA', 'Volmax', 'Butohaler', 'Butovent', 'Dilatamol', 'Farcolin', 'Gerivent', 'Grafalin', 'Libretin', 'Novosalmol', 'Pneumolat', 'Respolin', 'Salbetol', 'Salbuhexal', 'Salbupur', 'Salbusian', 'Salbutalan', 'Salbutan', 'Salbutol', 'Salbuven', 'Sallbupp', 'Salmaplon', 'Servitamol', 'Suprasma', 'Tobybron', 'Vencronyl', 'Ventamol', 'Ventilan', 'Ventiloboi', 'Almotex', 'Anebron', 'Asmadil', 'Asmanil', 'Asmasal', 'Asmatol', 'Asmidon', 'Bronter', 'Bugonol', 'Butamol', 'Butotal', 'Medolin', 'Parasma', 'Respax', 'Sabutal', 'Salbron', 'Salomol', 'Salvent', 'Theosal', 'Zaperin', 'Bumol', 'Mozal', 'Suxar', 'Alti-Salbutamol', 'Broncho-Spray', 'Salbu-Fatol', 'Buto-Asma', 'Asmol Uni-Dose', 'Proventil Inhaler', 'Salbu-BASF', 'Ventodisks', '4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol', 'Volare easi-breathe', 'Arubendol-Salbutamol', 'Buventol', 'Salamol', 'Volare albuterol HFA', 'Salbutamol sulfate', 'Airomir', 'Etinoline', 'Eolene', 'AH 3365', 'Salbutamolum [INN-Latin]', 'ALBUTEROL (+/-)', '4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol', 'HSDB 7206', 'SCH-13949W', 'UNII-QF8SVZ843E', '2-(tert-Butylamino)-1-(4-hydroxy-3-hydroxymethylphenyl)ethanol', 'EINECS 242-424-0', 'QF8SVZ843E', 'NSC-757417', 'BRN 2213614', '1219798-60-3', 'CHEBI:2549', '1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-alpha1,alpha3-diol', 'DTXSID5021255', ""alpha'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol"", ""alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha'-diol"", 'DL-N-tert-Butyl-2-(4-hydroxy-3-hydroxymethylphenyl)-2-hydroxyethylamine', 'SCH 13949W', 'Albuterol [USAN:USP]', 'Proventil (TN)', '(+/-)-Albuterol-d3', 'MFCD00148978', '4-Hydroxy-3-hydroxymethyl-alpha-((tert-butylamino)methyl)benzyl alcohol', ""alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol"", 'DTXCID001255', 'd,l-Salbutamol', '35763-26-9', '(l)-albuterol', 'EC 242-424-0', 'Ventalin inhaler', ""m-Xylene-alpha,alpha'-diol, alpha-((tert-butylamino)methyl)-4-hydroxy-"", '1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-', 'NSC 757417', 'Albuterol [USAN]', 'NCGC00015955-09', 'Solbutamol', 'Albuterol (USAN:USP)', ""m-Xylene-alpha,alpha'-diol, alpha'-((tert-butylamino)methyl)-4-hydroxy-"", 'Salbutamolum (INN-Latin)', '1,3-Benzenedimethanol, .alpha.1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-', '4-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'ALBUTEROL (USP-RS)', 'ALBUTEROL [USP-RS]', 'SALBUTAMOL (MART.)', 'SALBUTAMOL [MART.]', '1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-', 'SALBUTAMOL (EP IMPURITY)', 'SALBUTAMOL [EP IMPURITY]', 'ALBUTEROL (USP MONOGRAPH)', 'ALBUTEROL [USP MONOGRAPH]', 'SALBUTAMOL (EP MONOGRAPH)', 'SALBUTAMOL [EP MONOGRAPH]', '2-(tert-Butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanol', 'Albuterol (USP)', 'Salbutamol (hemisulfate)', 'AH-3365', 'SR-01000075161', 'salbutamolo', 'rac Albuterol', 'racemic salbutamol', 'Salamol EB', '2-t-Butylamino-1-(4-hydroxy-3-hydroxy-3-hydroxymethyl)phenylethanol', 'alpha1-', 'Prestwick_665', 'CAS-18559-94-9', 'Salbutamol Free Base', '(R)-Albuterol;(R)-Salbutamol;Levosalbutamol', 'Salbutamol,(+/-)', 'Venetlin (Salt/Mix)', 'Spectrum_000200', 'Albuterol (hemisulfate);AH-3365 (hemisulfate)', 'ALBUTEROL [MI]', 'Salbutamol [INN:BAN]', 'ALBUTEROL [HSDB]', 'SALBUTAMOL [INN]', 'Prestwick0_000198', 'Prestwick1_000198', 'Prestwick2_000198', 'Prestwick3_000198', 'Spectrum2_001350', 'Spectrum4_000887', 'Spectrum5_001059', 'ALBUTEROL [VANDF]', 'CHEMBL714', 'S 8260', 'SCHEMBL4913', 'SALBUTAMOL [WHO-DD]', 'SALBUTAMOL [WHO-IP]', 'Lopac0_001090', 'Lopac0_001098', 'BSPBio_000155', 'GTPL558', 'KBioGR_001294', 'KBioSS_000680', 'DivK1c_000943', 'SPECTRUM1500677', 'SPBio_001539', 'SPBio_002076', 'BPBio1_000171', 'SGCUT00011', 'ALBUTEROL [ORANGE BOOK]', 'SCHEMBL10025126', 'BCBcMAP01_000116', 'BDBM25769', 'HMS502P05', 'KBio1_000943', 'KBio2_000680', 'KBio2_003248', 'KBio2_005816', '4-hydroxy-3-hydroxymethyl-alpha-', 'NINDS_000943', 'Bio1_000446', 'Bio1_000935', 'Bio1_001424', 'HMS1568H17', 'HMS1921C04', 'HMS2089I19', 'HMS2092I08', 'HMS2095H17', 'HMS3712H17', 'HMS3886I08', 'KUC106739N', 'Pharmakon1600-01500677', '4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol', 'AMY38245', 'BCP28423', 'd,l-Salbutamol, 1mg/ml in Ethanol', 'HY-B1037', 'Salbutamol-(tert-butyl-d9) acetate', 'SALBUTAMOLUM [WHO-IP LATIN]', 'to_000081', 'Tox21_110266', 'Tox21_200800', '4-{2-[(tert-butyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol', 'CCG-39288', 'NSC757417', 'PDSP1_000623', 'PDSP2_000620', 's5494', 'AKOS007930174', 'Tox21_110266_1', 'CS-4556', 'DB01001', 'KS-5209', 'SB19749', 'SDCCGSBI-0051060.P006', 'IDI1_000943', 'SMP1_000268', 'NCGC00015955-04', 'NCGC00015955-05', 'NCGC00015955-06', 'NCGC00015955-07', 'NCGC00015955-08', 'NCGC00015955-10', 'NCGC00015955-11', 'NCGC00015955-12', 'NCGC00015955-13', 'NCGC00015955-14', 'NCGC00015955-16', 'NCGC00015955-28', 'NCGC00024698-02', 'NCGC00024698-03', 'NCGC00024698-04', 'NCGC00024698-05', 'NCGC00024698-06', 'NCGC00024698-07', 'NCGC00258354-01', 'AC-10286', 'BA164143', 'KSC-11-222-1', 'Salbutamol 100 microg/mL in Acetonitrile', 'SBI-0051060.P005', 'AB00052154', 'EU-0101090', 'FT-0661467', 'FT-0770967', 'NS00000415', 'VU0243312-5', 'D02147', 'EN300-365894', 'F15026', 'Salbutamol, VETRANAL(TM), analytical standard', 'AB00052154-08', 'AB00052154-09', 'AB00052154_10', 'AB00052154_11', '(+)-5,6-O-CYCLOHEXYLIDENE-L-ASCORBICACID', 'A812971', 'L000531', 'Q410358', 'Q-201695', 'Q-201696', 'SR-01000075161-3', 'SR-01000075161-4', 'SR-01000075161-5', 'SR-01000075161-8', 'BRD-A88254928-001-04-6', 'BRD-A88254928-001-05-3', 'SR-01000075161-11', 'Z2301287926', 'Salbutamol, British Pharmacopoeia (BP) Reference Standard', 'Salbutamol, European Pharmacopoeia (EP) Reference Standard', 'Albuterol, United States Pharmacopeia (USP) Reference Standard', '4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol #', '4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol', '1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-.alpha.1,.alpha.3-diol', '4-Hydroxy-3-hydroxymethyl-.alpha.-((tert-butylamino)methyl)benzyl alcohol', 'alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha1-diol', "".alpha.'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol"", "".alpha.1'-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol, hemisulfate"", "".alpha.1-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol"", '1,3-Benzenedimethanol, .alpha.(1)-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-', ""m-Xylene-.alpha.,.alpha.'-diol, .alpha.'-((tert-butylamino)methyl)-4-hydroxy-"", 'm-Xylene-.alpha.,.alpha.-diol, .alpha.-1-((tert-butylamino)methyl)-4-hydroxy-', '(+/-)-1,3-BENZENEDIMETHANOL, .ALPHA.(SUP 1)-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-4-HYDROXY-', '1,3-BENZENEDIMETHANOL, .ALPHA.(SUP 1)-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-4-HYDROXY-', '148563-15-9', '51022-70-9', 'Salbutamol', 'Salbutamol (hemisulfate)', '51022-70-9']"	239.152144	0.7341699999999998	positive	mcedrug	pluskal_fda_drugs_5006_B9_id
PBKZPPIHUVSDNM-WNHSNXHDSA-N	PBKZPPIHUVSDNM	CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)O	C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O	Canrenoic acid	['Canrenoic acid', 'Canrenoate', '4138-96-9', 'Acido canrenoico', 'Acide canrenoique', 'Acidum canrenoicum', '87UG89VA9K', 'CHEBI:50156', '3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid', '3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid', '17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid', 'Aladiene', 'Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, (17alpha)-', 'Canrenoic Acid [INN:BAN]', 'UNII-87UG89VA9K', 'Acide canrenoique [INN-French]', 'Acido canrenoico [INN-Spanish]', 'Acidum canrenoicum [INN-Latin]', 'potassium-canrenoate', '3-((8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid', 'EINECS 223-963-0', '2181-04-6', 'Prestwick0_000148', 'Prestwick1_000148', 'Prestwick2_000148', 'Prestwick3_000148', 'BSPBio_000256', 'CANRENOIC ACID [INN]', 'SCHEMBL636758', 'SPBio_002195', 'BPBio1_000282', 'CANRENOIC ACID [WHO-DD]', 'CHEMBL1616951', 'DTXSID5022726', '17 Hydroxy 3 Oxo 17alpha Pregna 4,6 Diene 21 Carboxylic Acid', 'LMST02030154', 'DB09015', 'NS00003502', 'EN300-19767622', 'BRD-K46556543-001-01-4', 'BRD-K46556543-237-03-0', 'Q39045292', '3-[(1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]propanoic acid', 'potassium canrenoate', 'Canrenoic acid potassium salt', 'Soldactone', 'Canrenoate (potassium)', 'CANRENOATE POTASSIUM', 'Kanrenol', 'canrenoic acid potassium', 'Potassium aldadiene', 'Potassium canrenoate [INN]', 'M671F9NLEA', 'Canrenoate Potassium [USAN]', 'SC-14266', 'MLS002154212', 'DTXSID2045602', 'Canrenone free acid potassium salt', 'NSC-757789', 'Canrenoate potassium (USAN)', 'Aldadiene Potassium', 'Potassium 17-hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylate', 'Soludactone', 'Apiroctan', 'Venactone', 'Kalii canrenoas', 'Aldadiene-kalium', 'Kalium canrenoat', 'Soldactone (TN)', 'Aldadiene-potassium', 'Canrenoato potasico', 'NCGC00017146-01', 'Prestwick_910', 'Canrenoate de potassium', 'Aldadiene potassium salt', 'Aldadiene-kalium [German]', 'UNII-M671F9NLEA', 'SCHEMBL49729', 'Kalii canrenoas [INN-Latin]', 'Potassium canrenoate (JP17)', 'MF 465a', 'CCRIS 9164', 'CHEMBL1371200', 'DTXCID0025602', 'HY-B1582A', 'JTZQCHFUGHIPDF-RYVBEKKQSA-M', 'Canrenoato potasico [INN-Spanish]', 'HMS1568M18', 'HMS2095M18', 'HMS2235N14', 'HMS3712M18', 'POTASSIUM CANRENOATE [JAN]', 'EINECS 218-554-9', 'Tox21_110800', 'POTASSIUM CANRENOATE [MART.]', 'Canrenoate de potassium [INN-French]', 'POTASSIUM CANRENOATE [WHO-DD]', 'AKOS025402245', 'AC-6875', 'CB 8109', 'CCG-220148', 'NSC 757789', 'SC 14266', 'SMR001233495', 'CAS-2181-04-6', 'CS-0013479', 'NS00083244', 'CANRENONE FREE ACID POTASSIUM SALT [MI]', 'D01943', 'F82064', 'Q3655600', 'W-107518', 'Potassium 17-hydroxy-3-oxo-17-alpha-pregna-4,6-diene-21-carboxylate', 'Potassium 3-(17-beta-hydroxy-3-oxoandrosta-4,6-dien-17-yl)propionate', '17-alpha-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, monopotassium salt', 'Potassium 3-(3-oxo-17-beta-hydroxy-4,6-androstadien-17-alpha-yl)propanoate', 'Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, monopotassium salt (17alpha)-', 'PREGNA-4,6-DIENE-21-CARBOXYLIC ACID, 17-HYDROXY-3-OXO-, MONOPOTASSIUM SALT (17.ALPHA.)-', 'Canrenoic acid', 'Canrenoate (potassium)', '2181-04-6']	358.214409	3.8902000000000014	both	mcedrug	pluskal_fda_drugs_5006_B9_id
ZDXPYRJPNDTMRX-VKHMYHEASA-N	ZDXPYRJPNDTMRX	NC(=O)CCC(N)C(=O)O	NC(=O)CC[C@H](N)C(=O)O	L-glutamine	['L-glutamine', 'glutamine', '56-85-9', 'Levoglutamide', 'L-(+)-Glutamine', 'Glutamic acid amide', 'Cebrogen', 'Stimulina', '(S)-2,5-Diamino-5-oxopentanoic acid', 'glumin', 'H-Gln-OH', 'Levoglutamid', 'glutamic acid 5-amide', 'L-Glutamide', '2-aminoglutaramic acid', 'Glavamin', 'Miglu-P', 'Nutrestore', 'Saforis', 'L-2-Aminoglutaramidic acid', 'L-Glutamin', 'L-Glutamic acid gamma-amide', 'Glumin (amino acid)', '(2S)-2-amino-4-carbamoylbutanoic acid', 'L-2-Aminoglutaramic acid', 'L-Glutamic acid 5-amide', 'Glutamine (VAN)', 'Levoglutamida', 'Levoglutamidum', 'FEMA No. 3684', '2-Aminoglutaramic acid, L-', 'GLUTAMINE, L-', '(2S)-2,5-diamino-5-oxopentanoic acid', 'L-gln', 'Pentanoic acid, 2,5-diamino-5-oxo-, (S)-', 'Glutamine [USAN]', 'Levoglutamidum [INN-Latin]', '2,5-Diamino-5-oxopentanoic acid, (S)-', 'Levoglutamida [INN-Spanish]', 'AI3-24392', 'NSC 27421', 'Levoglutamina', 'L-Glutaminsaeure-5-amid', 'BRN 1723797', 'L-Glutamid', 'EINECS 200-292-1', 'UNII-0RH81L854J', 'ENDARI', 'CCRIS 9428', 'CHEBI:18050', 'HSDB 8165', '0RH81L854J', 'MFCD00008044', 'NSC-27421', 'CHEMBL930', 'gln', 'DTXSID1023100', '26700-71-0', 'glum', '4-04-00-03038 (Beilstein Handbook Reference)', 'L-Glutamine-13C5', 'GLUTAMINE (D)', 'Levoglutamide [DCF:INN]', 'GLUTAMINE (MART.)', 'GLUTAMINE [MART.]', 'GLUTAMINE (USP-RS)', 'GLUTAMINE [USP-RS]', 'glutamina', 'gamma-Glutamine', 'Hgln', 'GLUTAMINE (USP MONOGRAPH)', 'GLUTAMINE [USP MONOGRAPH]', 'l glutamine', 'Glutamine-S', 'Glutaminsaeure-5-amid', 'd(-)-glutamine', 'GLUTAMINE,L-', 'glutamic acid gamma-amide', '(2S)-2,5-diamino-5-oxopentanoate', 'L-Glutamine [JAN]', 'GLUTAMINE (L)', 'L-Glutamic acid .gamma.-amide', 'CHEBI:28300', 'glutaminum', 'Glutacerebro', 'Gebrogen', 'Glutaven', 'Memoril', 'Glutamine [USAN:USP:INN]', 'GlutaSolve', '3h-l-glutamine', 'Q. Levoglutamide', '1wdn', '(S)-glutamine', '[3H]glutamine', 'Sympt-X', 'Nutrestore (TN)', 'S(+)Glutamine', 'Glutamine (USP)', 'Glutapak-10', 'Resource Glutasolve', '[14C]glutamine', '[3H]-glutamine', 'L-Glutamine,(S)', 'S(+)-Glutamine', '[14C]-glutamine', 'H-Gln', 'Endari (TN)', 'L-Alanyl-L-glutamide', '184161-19-1', 'Sympt-X G.I.', 'Glutamic acid-5-amide', 'Spectrum_000131', 'L-Glutamine  [JAN]', 'starbld0006818', 'L-Glutaminsaure-5-amid', 'GLUTAMINE [INN]', 'SpecPlus_000380', 'GLUTAMINE [MI]', 'L-Glutamine (JP17)', 'Glutamine (L-Glutamine)', 'GLUTAMINE [INCI]', 'Spectrum2_001377', 'Spectrum3_001416', 'Spectrum4_001709', 'Spectrum5_000418', 'GLUTAMINE [VANDF]', 'L-Glutamine, 98.5%', 'bmse000038', 'bmse001014', 'L-GLUTAMINE [FCC]', '1-2-Aminoglutaramidic acid', 'L-GLUTAMINE [FHFI]', 'SCHEMBL7453', 'L-GLUTAMINE [VANDF]', 'Lopac0_000549', 'BSPBio_003092', 'GTPL723', 'KBioGR_002038', 'KBioSS_000591', 'DivK1c_006476', 'SPECTRUM1500987', 'N-(2)-L-alanyl-L-glutamine', 'S(+)-Glutamic acid 5-amide', 'SPBio_001334', 'L-[3,4-3H(N)]glutamine', 'LEVOGLUTAMIDE [WHO-DD]', 'DTXCID503100', 'GTPL4633', 'GTPL4634', 'GLUTAMINE [ORANGE BOOK]', 'SCHEMBL19240116', 'SCHEMBL23124227', 'BDBM18121', 'KBio1_001420', 'KBio2_000591', 'KBio2_003159', 'KBio2_005727', 'KBio3_002312', 'L-Glutamine, Cell Culture Grade', 'L-GLUTAMINE [ORANGE BOOK]', 'HMS3261N19', 'HMS3264C03', 'Pharmakon1600-01300018', 'Pharmakon1600-01500987', '(S)-2,5-Diamino-5-oxopentanoate', 'HY-N0390', '(2S)-2-amino-4-carbamoylbutanoate', 'Tox21_500549', 'CCG-38853', 'NSC759628', 'NSC760081', 's1749', 'AKOS015854078', '(S)-2-Amino-4-carbamoyl-butyric acid', 'AM81759', 'CS-1947', 'DB00130', 'LP00549', 'NSC-759628', 'NSC-760081', 'SDCCGMLS-0066691.P001', 'SDCCGSBI-0050532.P005', '(S)-2-Aminopentane-dioic acid 5-amide', 'NCGC00093936-01', 'NCGC00093936-02', 'NCGC00093936-03', 'NCGC00093936-04', 'NCGC00093936-05', 'NCGC00093936-15', 'NCGC00261234-01', 'AS-11765', 'BP-13284', 'SBI-0050532.P003', 'L-Glutamine, BioUltra, >=99.5% (NT)', 'EU-0100549', 'G0063', 'L-Glutamine, SAJ special grade, >=99.0%', 'NS00068566', 'EN300-52640', 'C00064', 'D00015', 'D70833', 'G 3126', 'M02960', 'AB00173347-03', 'AB00173347_04', 'L-Glutamine, ReagentPlus(R), >=99% (HPLC)', 'L-Glutamine, Vetec(TM) reagent grade, >=99%', 'A831906', 'A937790', 'L-Glutamine, Cell Culture Reagent (H-L-Gln-OH)', 'Q181619', '7FBA778C-D6B8-495C-BFE7-1CB8EC4ABEAB', 'J-521645', 'Q-100459', 'BRD-K83896451-001-01-8', 'F0001-1471', 'L-Glutamine, certified reference material, TraceCERT(R)', 'Z756440074', '(S)-2,5-Diamino-5-oxopentanoic acid, L-Glutamic acid 5-amide', 'Glutamine, United States Pharmacopeia (USP) Reference Standard', 'L-Glutamine, gamma-irradiated, BioXtra, suitable for cell culture', 'L-Glutamine, Pharmaceutical Secondary Standard; Certified Reference Material', 'L-Glutamine, meets USP testing specifications, cell culture tested, 99.0-101.0%, from non-animal source', 'L-glutamine', 'L-Glutamine', '56-85-9']	146.069142	-1.3361999999999998	positive	mcedrug	pluskal_fda_drugs_5006_B9_id
UPPPWUOZCSMDTR-UHFFFAOYSA-N	UPPPWUOZCSMDTR	Cn1cc(C(=O)O)cn1	Cn1cc(C(=O)O)cn1	1-methyl-1H-pyrazole-4-carboxylic acid	1-methyl-1H-pyrazole-4-carboxylic acid;5952-92-1;1-methylpyrazole-4-carboxylic acid;1-Methyl-4-pyrazolecarboxylic acid;1H-pyrazole-4-carboxylic acid, 1-methyl-;1-methyl-pyrazole-4-carboxylic acid;MFCD00159641;CHEMBL393429;CHEBI:74741;1-methylpyrazole-4-carboxylicacid;SCHEMBL248730;DTXSID10349119;1-methylpyrazol-4-carboxylic acid;BDBM50216522;GEO-03720;STK256630;Methyl-1H-pyrazole-4-carboxylic acid;AKOS000206893;1-methyl-1H-pyrazole-4-carboxylicacid;CS-W019444;PB27447;PS-3985;AC-23605;SY014144;A8366;AM20100453;BB 0219806;FT-0630315;M2224;EN300-14395;1-Methyl-1H-pyrazole-4-carboxylic acid, 97%;J-504896;W-205858;Q27144870;Z99601198;InChI=1/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9	126.042927	0.0635899999999999	missing	enammol	pluskal_enammol_5002_A3_id
XCLHANSFIVZGFC-UHFFFAOYSA-N	XCLHANSFIVZGFC	CC(C)(C)NC(=O)c1ccccc1C(=O)O	CC(C)(C)NC(=O)c1ccccc1C(=O)O	2-(tert-butylcarbamoyl)benzoic acid	2-(tert-butylcarbamoyl)benzoic acid;20320-35-8;2-[(tert-butylamino)carbonyl]benzoic acid;benzoic acid, 2-[[(1,1-dimethylethyl)amino]carbonyl]-;CBMicro_014344;N-tert-Butylphthalamic acid;Oprea1_472840;Oprea1_579702;2-(butylcarbamoyl)benzoic acid;SCHEMBL14357551;DTXSID00352637;2-(tert-butylcarbamoyl)benzoicacid;SMSF0004785;MFCD00029960;STK096113;AKOS000118567;CB10835;BIM-0014338.P001;CS-0221694;EN300-09808;2-[(TERT-BUTYLAMINO)CARBONYL]BENZOICACID;SR-01000465752;SR-01000465752-1;Z56968136	221.105193	1.80368	both	enammol	pluskal_enammol_5002_A3_id
OYBSQLMYARRFMD-UHFFFAOYSA-N	OYBSQLMYARRFMD	N#Cc1cc2c(cc1)C(C(=O)O)CCC2	N#Cc1cc2c(cc1)C(C(=O)O)CCC2	6-cyano-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid	6-cyano-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid;2090958-77-1;AKOS034055994;EN300-316225;6-cyano-1,2,3,4-tetrahydronaphthalene-1-carboxylicacid;Z2680630213	201.078979	1.89865	positive	enammol	pluskal_enammol_5002_A3_id
HNYVPKNVKSTVJO-UHFFFAOYSA-N	HNYVPKNVKSTVJO	O=C(O)c1c2ncccn2nc1	O=C(O)c1c2ncccn2nc1	Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid	Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;25940-35-6;MFCD01975194;Pyrazolo[1,5-a]pyrimidine-3-carboxylicacid;BAS 01516081;3-Carboxypyrazolo[1,5-a]pyrimidine;SCHEMBL309036;DTXSID70365572;BBL038204;STK347890;AKOS000301393;CS-W013252;DS-2609;PB34011;SY027529;TS-00112;AM20090320;BB 0219889;FT-0677055;EN300-29520;A818097;Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid,98%;Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 95%;W-206994;F2192-0011;Z283862198	163.038176	0.15858	positive	enammol	pluskal_enammol_5002_A3_id
WHXREQRBHITPQZ-UHFFFAOYSA-N	WHXREQRBHITPQZ	O=C(O)CC1CNc2ccccc2S1	O=C(O)CC1CNc2ccccc2S1	2-(3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid	2-(3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid;1087792-24-2;3,4-dihydro-2H-1,4-benzothiazin-2-ylacetic acid;AKOS026740735;CS-0345823;EN300-37120;2-(3,4-dihydro-2H-1,4-benzothiazin-2-yl)aceticacid;Z368412990;2-(3,4-Dihydro-2h-benzo[b][1,4]thiazin-2-yl)acetic acid	209.05105	1.55888	missing	enammol	pluskal_enammol_5002_A3_id
GBZZEXCOEXFISD-UHFFFAOYSA-N	GBZZEXCOEXFISD	Cc1cc2c(cc1)[nH]c(C(=O)O)c2C	Cc1cc2c(cc1)[nH]c(C(=O)O)c2C	3,5-Dimethyl-1H-indole-2-carboxylic acid	3,5-Dimethyl-1H-indole-2-carboxylic acid;16381-45-6;1H-Indole-2-carboxylic acid, 3,5-dimethyl-;1-Boc-3-amniopiperidine;SCHEMBL2816058;DTXSID90390129;GBZZEXCOEXFISD-UHFFFAOYSA-N;MFCD05864521;STK504761;AKOS000266240;SB15194;LS-02879;CS-0105027;FT-0718504;EN300-103388;Z1198166199	189.078979	1.89039	negative	enammol	pluskal_enammol_5002_A3_id
ZRLSHPXNIUZXJC-UHFFFAOYSA-N	ZRLSHPXNIUZXJC	O=C(O)CCN1C(=O)CCc2c1ccc(F)c2	O=C(O)CCN1C(=O)CCc2c1ccc(F)c2	3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid	3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid;1155516-10-1;3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid;AKOS008132071;EN300-85670;Z425350408;3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoicacid	237.080121	1.14428	positive	enammol	pluskal_enammol_5002_A3_id
BWWAVFYRWZYKFE-UHFFFAOYSA-N	BWWAVFYRWZYKFE	O=C(O)CC1CCS(=O)(=O)C1	O=C(O)CC1CCS(=O)(=O)C1	4785-66-4	4785-66-4;2-(1,1-Dioxidotetrahydrothiophen-3-yl)acetic acid;(1,1-dioxidotetrahydro-3-thienyl)acetic acid;2-(1,1-dioxothiolan-3-yl)acetic acid;(1,1-dioxidotetrahydrothien-3-yl)acetic acid;(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-acetic acid;MFCD00047103;2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetic acid;3-SULFOLANYL ACETIC ACID;(1,1-dioxidotetrahydrothiophen-3-yl)acetic acid;MLS000070574;3-Thiopheneacetic acid, tetrahydro-, 1,1-dioxide;SCHEMBL3531457;CHEMBL1550213;DTXSID70349594;HMS1678D09;HMS2370B16;BBL010300;STK369211;AKOS000269561;AKOS016039504;RS-0314;SMR000001192;(2-methoxyphenyl)piperazin-1-yl-methanone;BB 0260532;CS-0207213;EU-0080293;EN300-14006;(1,1-Dioxo-1lambda~6~-thiolan-3-yl)acetic acid;2-(1,1-Dioxidotetrahydrothiophen-3-yl)aceticacid;A872048;SR-01000504787;SR-01000504787-1;Z57162030;F1294-0104	178.02998	-0.1041999999999998	missing	enammol	pluskal_enammol_5002_A3_id
KPNFHMCCBRGOKU-UHFFFAOYSA-N	KPNFHMCCBRGOKU	O=C(O)C1C2CCCC21	O=C(O)C1C2CCCC21	bicyclo[3.1.0]hexane-6-carboxylic acid	bicyclo[3.1.0]hexane-6-carboxylic acid;16650-37-6;4971-24-8;NSC131607;Bicyclo[3.1.0]hexane-6-carboxylicacid;exo-Bicyclo(3.1.0)hexane-6-carboxylic acid;SCHEMBL3983189;DTXSID20937208;KPNFHMCCBRGOKU-UHFFFAOYSA-N;AMY21210;MFCD06804454;AKOS004115309;AKOS016042339;NSC-131607;AS-77379;SY194194;bicyclo-[0,1,3]-hexane-3-carboxylic acid;CS-0046674;EN300-96755;D72856;Z235263813;Bicyclo(3.1.0)hexane-6-carboxylic acid, (1alpha,5alpha,6alpha)-	126.06808	1.1171	missing	enammol	pluskal_enammol_5002_A4_id
LXQBAGYKXGZCDR-UHFFFAOYSA-N	LXQBAGYKXGZCDR	O=C(O)c1c(C2CC2)nc(C2CC2)s1	O=C(O)c1c(C2CC2)nc(C2CC2)s1	dicyclopropyl-1,3-thiazole-5-carboxylic acid	dicyclopropyl-1,3-thiazole-5-carboxylic acid;136204-56-3;2,4-dicyclopropyl-1,3-thiazole-5-carboxylic acid;AKOS023257812;dicyclopropyl-1,3-thiazole-5-carboxylicacid;EN300-204351;Z1724011176	209.05105	2.4319700000000006	positive	enammol	pluskal_enammol_5002_A4_id
UGIYZUNKFKCETD-UHFFFAOYSA-N	UGIYZUNKFKCETD	O=C(O)C1CCCS(=O)(=O)C1	O=C(O)C1CCCS(=O)(=O)C1	167011-35-0	167011-35-0;Tetrahydro-2H-thiopyran-3-carboxylic acid 1,1-dioxide;1,1-dioxothiane-3-carboxylic acid;tetrahydro-2H-thiopyran-3-carboxylic acid 1,1-dioxide(SALTDATA: FREE);Tetrahydro-2H-thiopyran-3-carboxylic acid-1,1-dioxide;1,1-Dioxo-1lambda~6~-thiane-3-carboxylic acid;SCHEMBL7443791;DTXSID30609348;MFCD17078847;AKOS013225648;CS-W023148;1,1-dioxo-1lambda6-thiane-3-carboxylic acid;EN300-77778;D77940;Tetrahydro-2H-thiopyran-3-carboxylicacid1,1-dioxide	178.02998	-0.1041999999999998	negative	enammol	pluskal_enammol_5002_A4_id
WXRSEUXBXNDCKE-UHFFFAOYSA-N	WXRSEUXBXNDCKE	O=C(O)c1c2ncccn2cn1	O=C(O)c1c2ncccn2cn1	imidazo[1,5-a]pyrimidine-8-carboxylic acid	imidazo[1,5-a]pyrimidine-8-carboxylic acid;1083282-02-3;IMIDAZO[1,5-A]PYRIMIDINE-8-CARBOXYLICACID;SCHEMBL22835753;MFCD26937975;SY278096;EN300-248454;F18664;lithium(1+) imidazo[1,5-a]pyrimidine-8-carboxylate	163.038176	0.1585799999999999	positive	enammol	pluskal_enammol_5002_A4_id
OSWNOVFZARRSKM-UHFFFAOYSA-N	OSWNOVFZARRSKM	O=C(O)CCn1ccc2ccccc21	O=C(O)CCn1ccc2ccccc21	3-(1H-indol-1-yl)propanoic acid	3-(1H-indol-1-yl)propanoic acid;6639-06-1;1-Indolepropionic acid;3-indol-1-ylpropanoic acid;1H-Indole-1-propionic acid;Indole-1-propionic acid;MFCD00022896;HN7XR99LDF;3-indol-1-ylpropionic acid;1H-Indole-1-propanoic acid;NSC-17814;EQ5;NSC17814;UNII-HN7XR99LDF;1h-indole-1-pro-panoic acid;3-(1-Indolyl)propanoic Acid;SCHEMBL526317;CHEMBL3422320;DTXSID40216608;OSWNOVFZARRSKM-UHFFFAOYSA-N;HMS1788J19;EINECS 229-643-7;BBL009886;NSC 17814;STK500338;AKOS000261607;CS-W005359;1-(2-CARBOXYETHYL)-1H-INDOLE;BS-13891;SY110102;EN300-10898;F19953;Z57316204	189.078979	1.68758	both	enammol	pluskal_enammol_5002_A4_id
XQXZKPIMWKGLGO-UHFFFAOYSA-N	XQXZKPIMWKGLGO	O=C(O)c1ccc(OC2CCNCC2)cc1	O=C(O)c1ccc(OC2CCNCC2)cc1	4-(4-piperidinyloxy)benzoic acid	"4-(4-piperidinyloxy)benzoic acid;912950-02-8;4-piperidin-4-yloxybenzoic acid;SCHEMBL4241025;XQXZKPIMWKGLGO-UHFFFAOYSA-N;4-(piperidin-4-yloxy)benzoic acid;4-(Piperidin-4-yloxy)-benzoic acid;EN300-258376;4-(piperidin-4-yloxy)benzoic acid hydrochloride;4-(4-PIPERIDINYLOXY)BENZOIC ACID HYDROCHLORIDE;1609396-09-9;""4-piperidin-4-yloxybenzoic acid;hydrochloride"";MFCD26959432;EN300-262924;4-(4-PIPERIDINYLOXY)BENZOICACIDHYDROCHLORIDE;Z2429425536"	221.105193	0.9984799999999996	positive	enammol	pluskal_enammol_5002_A4_id
FGCTZJMAHLGRBY-UHFFFAOYSA-N	FGCTZJMAHLGRBY	O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2	O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2	21241-41-8	21241-41-8;[(Adamantane-1-carbonyl)-amino]-acetic acid;2-(adamantane-1-carbonylamino)acetic acid;N-(Adamantan-1-ylcarbonyl)glycine;2-[(adamantan-1-yl)formamido]acetic acid;(ADAMANTANE-1-CARBONYL)-AMINO]-ACETICACID;Enamine_003548;2-(adamantan-1-ylformamido)acetic acid;Oprea1_275625;(ADAMANTANE-1-CARBONYL)-AMINO]-ACETIC ACID;SCHEMBL1758666;DTXSID40364219;HMS1404B06;STL197513;AKOS000114612;IDI1_007191;NCGC00331216-01;CS-0218140;EU-0033684;EN300-00222;AB01324648-02;SR-01000391321;SR-01000391321-1;N-(tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl)glycine;Z56852746;F0020-1632;N-(Tricyclo[3.3.1.1~3,7~]decane-1-carbonyl)glycine	237.136493	1.4035999999999993	both	enammol	pluskal_enammol_5002_A4_id
ISYSCSBKYZLJOI-UHFFFAOYSA-N	ISYSCSBKYZLJOI	COC1CCCCN(CC(=O)O)C1=O	COC1CCCCN(CC(=O)O)C1=O	2-(3-methoxy-2-oxoazepan-1-yl)acetic acid	2-(3-methoxy-2-oxoazepan-1-yl)acetic acid;1936615-59-6;2-(3-methoxy-2-oxoazepan-1-yl)aceticacid;EN300-259847	201.100108	0.0984999999999997	positive	enammol	pluskal_enammol_5002_A4_id
NAIPEFIYIQFVFC-UHFFFAOYSA-N	NAIPEFIYIQFVFC	Cn1cc(CC(=O)O)c2ccccc21	Cn1cc(CC(=O)O)c2ccccc21	1912-48-7	1912-48-7;1-Methyl-3-indoleacetic acid;2-(1-methyl-1H-indol-3-yl)acetic acid;2-(1-methylindol-3-yl)acetic acid;1-methylindole-3-acetic acid;1h-indole-3-acetic acid, 1-methyl-;(1-methyl-1h-indol-3-yl)acetic acid;MFCD00130160;(1-methyl-3-indolyl)acetic acid;1-methyl-1H-indole-3-acetic acid;3VY;NSC78007;(1-methyl-1{H}-indol-3-yl)acetic acid;NCIOpen2_000867;Oprea1_357939;N-methyl-3-indoleacetic acid;CHEMBL85031;SCHEMBL341492;1-methyl-3-indolylacetic acid;1-methyl-3-indole acetic acid;AMY2742;DTXSID20291791;NAIPEFIYIQFVFC-UHFFFAOYSA-N;(1-methyl-3-indolyl)-acetic acid;1H-Indole-3-aceticacid,1-methyl-;BCP26572;(1-Methyl-indol-3-yl)-acetic acid;2-(N-Methylindole-3-yl)acetic acid;CCG-26236;NSC 78007;NSC-78007;1-Methyl-3-indoleacetic acid, 98%;AKOS000262396;CS-W015942;SB15046;(1-Methyl-1H-indol-3-yl)-acetic acid;SY096756;FT-0647681;EN300-52027;7L-904;M-3958;Q27454184;F1920-0023	189.078979	1.3222699999999998	missing	enammol	pluskal_enammol_5002_A5_id
MQLPQZAMTVPDEC-UHFFFAOYSA-N	MQLPQZAMTVPDEC	Cc1c(CN2CCCC(C(=O)O)C2)cnn1C	Cc1c(CN2CCCC(C(=O)O)C2)cnn1C	1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid	1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid;1006483-78-8;1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid;1-((1,5-Dimethyl-1H-pyrazol-4-yl)methyl)piperidine-3-carboxylic acid;MFCD06805666;STK350268;AKOS000314741;CS-0264240;EN300-92431;1-[(1,5-DIMETHYL-1H-PYRAZOL-4-YL)METHYL]-3-PIPERIDINECARBOXYLIC ACID	237.147727	0.9157	positive	enammol	pluskal_enammol_5002_A5_id
VTLGIJLOAQEHFV-UHFFFAOYSA-N	VTLGIJLOAQEHFV	O=C(O)C1CCN(c2ccccc2F)C1	O=C(O)C1CCN(c2ccccc2F)C1	1-(2-fluorophenyl)pyrrolidine-3-carboxylic acid	1-(2-fluorophenyl)pyrrolidine-3-carboxylic acid;933726-30-8;CHEMBL4647673;SCHEMBL14125452;BDBM50543207;AKOS023437289;1-(2-fluorophenyl)pyrrolidine-3-carboxylicacid;EN300-217084;Z1509658854	209.085207	1.35599	positive	enammol	pluskal_enammol_5002_A5_id
SZZFHKZWXOEDBA-UHFFFAOYSA-N	SZZFHKZWXOEDBA	O=C(O)c1ccc(N2CCC(O)CC2)cc1	O=C(O)c1ccc(N2CCC(O)CC2)cc1	4-(4-hydroxypiperidin-1-yl)benzoic acid	4-(4-hydroxypiperidin-1-yl)benzoic acid;281234-93-3;4-(4-hydroxy-piperidin-1-yl)-benzoic acid;SCHEMBL1662934;SZZFHKZWXOEDBA-UHFFFAOYSA-N;DTXSID001279373;AKOS000260466;4-(4-hydroxypiperidin-1-yl)benzoicacid;4-(4-Hydroxy-1-piperidinyl)benzoic acid;CS-0260796;EN300-75939;4-(4-hydroxypiperidin-1-yl)benzoic acid, AldrichCPR;F2167-4001;Z335441342	221.105193	0.91058	positive	enammol	pluskal_enammol_5002_A5_id
NEGPAVSXSLHMAR-UHFFFAOYSA-N	NEGPAVSXSLHMAR	O=C(O)c1c2[nH]c(=O)[nH]c2ccc1	O=C(O)c1c2[nH]c(=O)[nH]c2ccc1	291289-41-3	291289-41-3;2-Oxo-2,3-dihydro-1H-benzo[d]imidazole-4-carboxylic acid;2-Oxo-2,3-dihydrobenzimidazole-4-carboxylic Acid;2-oxo-1,3-dihydrobenzimidazole-4-carboxylic acid;1H-Benzimidazole-4-carboxylic acid, 2,3-dihydro-2-oxo-;MFCD18074080;2-oxo-2,3-dihydro-1H-benzimidazole-4-carboxylic acid;SCHEMBL4550318;DTXSID40431031;AMY19274;AKOS005152030;AKOS016008714;DS-4918;SY039634;2-Hydroxy-1H-benzimidazole-7-carboxylic acid;EN300-170339;A876522;1h-benzimidazole-4-carboxylic acid,2,3-dihydro-2-oxo-;Z2168541831;2-oxo-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylic acid;2-Oxo-2,3-dihydro-1H-benzo[d]imidazole-4-carboxylicacid	178.037842	0.9711599999999998	both	enammol	pluskal_enammol_5002_A5_id
MARKCZHBQSQUHU-UHFFFAOYSA-N	MARKCZHBQSQUHU	Cc1ncc(C(=O)O)o1	Cc1ncc(C(=O)O)o1	2-Methyloxazole-5-carboxylic acid	2-Methyloxazole-5-carboxylic acid;1216012-87-1;2-METHYL-OXAZOLE-5-CARBOXYLIC ACID;2-Methyl-1,3-oxazole-5-carboxylic acid;5-Oxazolecarboxylic acid, 2-methyl-;2-Methyloxazole-5-carboxylicacid;MFCD12403806;2-methyl-5-Oxazolecarboxylic acid;SCHEMBL8303534;DTXSID60633358;2-Methyl-oxazole-5-carboxylicacid;2-Methyloxazole-5-carboxylic?acid;AKOS006223023;CS-W006682;SB31857;SY034537;TS-01664;EN300-117899;F13461;A891572;2-methyl-1,3-oxazole-5-carboxylic acid, AldrichCPR	127.026943	0.5718	missing	enammol	pluskal_enammol_5002_A5_id
QNRXNRGSOJZINA-QMMMGPOBSA-N	QNRXNRGSOJZINA	O=C(O)C1Cc2ccccc2N1	O=C(O)[C@@H]1Cc2ccccc2N1	79815-20-6	"79815-20-6;(S)-(-)-Indoline-2-carboxylic acid;(S)-Indoline-2-carboxylic acid;(2S)-2,3-dihydro-1H-indole-2-carboxylic acid;(s)-2,3-dihydro-1h-indole-2-carboxylic acid;h-idc-oh;(S)-(-)-Indolin-2-carboxylic acid;L-Indoline-2-carboxylic acid;s-(-)-indoline-2-carboxylic acid;1H-Indole-2-carboxylic acid, 2,3-dihydro-, (2S)-;57XK524B7M;Indoline-2-carboxylic acid, (S)-;L-(-)-Indoline-2-carboxylic acid;MFCD00070578;(S)-(-)-indoline-2-carboxylicacid;CDS1_000178;Maybridge1_002466;EC 410-860-2;2-Indolinecarboxylic acid #;2(s)-indolinecarboxylic acid;799815-20-6;MLS000849837;DivK1c_001218;SCHEMBL926388;UNII-57XK524B7M;Indoline-2(S)-carboxylic acid;CHEMBL1423103;(-)-Indoline-2-carboxylic acid;HMS548I02;DTXSID101036449;HMS2789H07;s-(-)-indolium-2-carboxylic acid;CS-M1849;(S)-(-)-indoline-2carboxylic acid;CCG-47414;AKOS005257756;AKOS010367743;AC-3075;FS-2244;NCGC00246667-01;S-(-)INDOLINE-2-CARBOXYLIC ACID;SMR000455855;(2S)-2,3-dihydroindole-2-carboxylic acid;AM20060465;I0395;(S)-(-)-Indoline-2-carboxylic acid, 99%;EN300-59226;I-5091;2,3-dihydro-(2S)-1H-indole-2-carboxylic acid;(-)-2,3-DIHYDROINDOLE-2-CARBOXYLIC ACID;A839763;SR-01000637030-1;(S)-(+)-2,3-Dihydro-1H-Indole-2-Carboxylic Acid;Z335079490;""(2S)-indoline-2-carboxylic acid;(S)-Indoline-2-carboxylic Acid"";(S)-(-)-Indoline-2-carboxylic acid 100 microg/mL in Acetonitrile"	163.063329	0.67248	missing	enammol	pluskal_enammol_5002_A5_id
DLEPCBYYGUHQCP-UHFFFAOYSA-N	DLEPCBYYGUHQCP	CC(NC(=O)C1CCOCC1)C(=O)O	CC(NC(=O)C1CCOCC1)C(=O)O	2-(oxan-4-ylformamido)propanoic acid	2-(oxan-4-ylformamido)propanoic acid;1516949-42-0;2-(oxane-4-carbonylamino)propanoic acid;2-(Tetrahydro-2H-pyran-4-carboxamido)propanoic acid;1309036-06-3;N-(TETRAHYDRO-2H-PYRAN-4-YLCARBONYL)ALANINE;AKOS008113529;(Tetrahydro-2H-pyran-4-carbonyl)alanine;2-[(oxan-4-yl)formamido]propanoic acid;NCGC00323751-01;CS-0446995;EN300-73102;AB01318497-02;2-(Tetrahydro-2H-pyran-4-carboxamido)propanoicacid;Z351723750	201.100108	0.0022999999999996	both	enammol	pluskal_enammol_5002_A5_id
SNBMCJOFSMEAOC-UHFFFAOYSA-N	SNBMCJOFSMEAOC	O=C(O)c1cn2cc(O)nc2cc1	O=C(O)c1cn2cc(O)nc2cc1	1804129-97-2	"1804129-97-2;2-hydroxyimidazo[1,2-a]pyridine-6-carboxylic acid;EN300-208694;2-hydroxyimidazo[1,2-a]pyridine-6-carboxylicacid;2-hydroxyimidazo[1,2-a]pyridine-6-carboxylic acid hydrochloride;1803608-91-4;""2-hydroxyimidazo[1,2-a]pyridine-6-carboxylic acid;hydrochloride"";AKOS033781491;EN300-217578;Z2168541808;2-hydroxyimidazo[1,2-a]pyridine-6-carboxylicacidhydrochloride"	178.037842	0.0067699999999998	both	enammol	pluskal_enammol_5002_A6_id
VLUOJYKVMJOBRE-UHFFFAOYSA-N	VLUOJYKVMJOBRE	O=C(O)c1cnc(N2CCCNCC2)cc1	O=C(O)c1cnc(N2CCCNCC2)cc1	SCHEMBL5202077	"SCHEMBL5202077;AKOS010662826;EN300-145116;Z816046648;6-(1,4-diazepan-1-yl)pyridine-3-carboxylic acid hydrochloride;1955523-74-6;""6-(1,4-diazepan-1-yl)pyridine-3-carboxylic acid;hydrochloride"";EN300-263435;6-(1,4-diazepan-1-yl)pyridine-3-carboxylicacidhydrochloride"	221.116427	0.1441799999999999	positive	enammol	pluskal_enammol_5002_A6_id
BBFINTHADPSYBZ-UHFFFAOYSA-N	BBFINTHADPSYBZ	Cc1cn(-c2c(F)cccc2F)nc1C(=O)O	Cc1cn(-c2c(F)cccc2F)nc1C(=O)O	1-(2,6-difluorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid	1-(2,6-difluorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid;1708740-30-0;1-(2,6-difluorophenyl)-4-methylpyrazole-3-carboxylic acid;AKOS033595124;EN300-172091;Z1696862656;1-(2,6-difluorophenyl)-4-methyl-1H-pyrazole-3-carboxylicacid	238.055384	1.8576900000000005	positive	enammol	pluskal_enammol_5002_A6_id
BNMPIJWVMVNSRD-UHFFFAOYSA-N	BNMPIJWVMVNSRD	Cc1cc(C(=O)O)no1	Cc1cc(C(=O)O)no1	5-Methylisoxazole-3-carboxylic acid	5-Methylisoxazole-3-carboxylic acid;3405-77-4;5-methyl-1,2-oxazole-3-carboxylic acid;3-ISOXAZOLECARBOXYLIC ACID, 5-METHYL-;3-CARBOXY-5-METHYLISOXAZOLE;MFCD01318162;1267623-84-6;YZP807C30G;5-methyl-3-isoxazolecarboxylic acid;5-methylisoxazole-3-carboxylicacid;EINECS 222-289-4;UNII-YZP807C30G;SCHEMBL286771;5-methylisoxazol-3-carbonsaure;5-methylisoxazole carboxylic acid;DTXSID10878772;BNMPIJWVMVNSRD-UHFFFAOYSA-N;5-methyl-isoxazole-carboxylic acid;HMS1754B06;5-methyl-3-isoxazolecarboxlic acid;STR04361;EINECS 225-454-9;BBL015822;STK260850;5-methyl-isoxazole-3-carboxylic acid;AKOS000263471;AS-5028;CCG-321645;CS-W007575;5-Methylisoxazole-3-carboxylic-d4 Acid;AC-22739;SY010127;5-METHYLISOXASOLE-3-CARBOXYLIC ACID;A6015;AM20090521;BB 0237313;FT-0620625;M2405;EN300-16526;J-019440;J-517816;Q27449789;F1984-0188	127.026943	0.5718	missing	enammol	pluskal_enammol_5002_A6_id
ASRQWTBGINUTIX-UHFFFAOYSA-N	ASRQWTBGINUTIX	O=C(O)C1CCS(=O)(=O)C1	O=C(O)C1CCS(=O)(=O)C1	tetrahydrothiophene-3-carboxylic acid 1,1-dioxide	tetrahydrothiophene-3-carboxylic acid 1,1-dioxide;4785-67-5;1,1-dioxothiolane-3-carboxylic acid;1,1-Dioxotetrahydrothiophene-3-carboxylic acid;1,1-Dioxo-tetrahydro-1lambda*6*-thiophene-3-carboxylic acid;MFCD06809748;1,1-dioxo-1lambda6-thiolane-3-carboxylic acid;TETRAHYDROTHIOPHENE-3-CARBOXYLICACID1,1-DIOXIDE;3-Thiophenecarboxylicacid, tetrahydro-, 1,1-dioxide;SCHEMBL283932;DTXSID20330235;ASRQWTBGINUTIX-UHFFFAOYSA-N;HMS1698N05;BBL012835;STK787931;AKOS000269844;AKOS016039851;BS-13185;SY023293;1,1-dioxo-1??-thiolane-3-carboxylic acid;BB 0262142;CS-0060828;EN300-14437;F12823;1,1-Dioxo-tetrahydrothiophene-3-carboxylic acid;1,1-Dioxo-tetrahydro-thiophene-3-carboxylic acid;A872047;AS-871/43306536;J-524882;11-DIOXO-1LAMBDA6-THIOLANE-3-CARBOXYLIC ACID;F3204-0008;Z104341242	164.01433	-0.4942999999999997	negative	enammol	pluskal_enammol_5002_A6_id
TUGUWXUGRHXDIW-UHFFFAOYSA-N	TUGUWXUGRHXDIW	O=C(O)c1c(O)c(Cl)cc(F)c1	O=C(O)c1c(O)c(Cl)cc(F)c1	4068-62-6	4068-62-6;3-Chloro-5-fluoro-2-hydroxybenzoic acid;3-Chloro-5-fluoro-2-hydroxy-benzoic acid;3-chloro-5-fluorosalicylic acid;SCHEMBL6241684;DTXSID10651926;MFCD06203611;AKOS009277883;3-Chloro-5-fluoro-2-hydroxybenzoicacid;AC-26386;CS-0003887;EN300-91329;E89849;5-methyl-3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole;Z367679240	189.9833	1.36578	negative	enammol	pluskal_enammol_5002_A6_id
XDAPQBAHLQHRKW-UHFFFAOYSA-N	XDAPQBAHLQHRKW	O=C(O)c1cc(N2CCCC2)c(F)cc1	O=C(O)c1cc(N2CCCC2)c(F)cc1	4-fluoro-3-(pyrrolidin-1-yl)benzoic acid	"4-fluoro-3-(pyrrolidin-1-yl)benzoic acid;1267141-64-9;AKOS017551128;4-fluoro-3-pyrrolidin-1-ylbenzoic acid;4-fluoro-3-(pyrrolidin-1-yl)benzoicacid;CS-0345304;EN300-183733;4-fluoro-3-(pyrrolidin-1-yl)benzoic acid hydrochloride;1795284-07-9;""4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride"";EN300-187892;4-fluoro-3-(pyrrolidin-1-yl)benzoicacidhydrochloride;Z1891697101"	209.085207	1.68878	positive	enammol	pluskal_enammol_5002_A6_id
ZGAAFRQSQHBMLM-UHFFFAOYSA-N	ZGAAFRQSQHBMLM	COC(C(=O)O)c1cc(F)cc(F)c1	COC(C(=O)O)c1cc(F)cc(F)c1	2-(3,5-difluorophenyl)-2-methoxyacetic acid	2-(3,5-difluorophenyl)-2-methoxyacetic acid;253324-72-0;SCHEMBL2343056;ZGAAFRQSQHBMLM-UHFFFAOYSA-N;AKOS034112641;3,5-difluorophenyl-alpha-methoxyacetic Acid;2-(3,5-difluorophenyl)-2-methoxyaceticacid;EN300-1073137;Z1863594452	202.044151	1.68219	negative	enammol	pluskal_enammol_5002_A6_id
JOQRIDVHSRHQMD-UHFFFAOYSA-N	JOQRIDVHSRHQMD	CCOc1c(F)c(C(=O)O)c(F)cc1	CCOc1c(F)c(C(=O)O)c(F)cc1	3-ETHOXY-2,6-DIFLUOROBENZOIC ACID	3-ETHOXY-2,6-DIFLUOROBENZOIC ACID;651734-62-2;SCHEMBL4398112;DTXSID90593835;MFCD11519368;AKOS015956832;3-ETHOXY-2,6-DIFLUOROBENZOICACID;AS-35533;CS-0190905;EN300-120240;Z1269157393	202.044151	1.54458	missing	enammol	pluskal_enammol_5002_A7_id
KLFGKBLJFXZSJO-UHFFFAOYSA-N	KLFGKBLJFXZSJO	O=C1Cc2c(C(=O)O)ccnc2N1	O=C1Cc2c(C(=O)O)ccnc2N1	1190310-95-2	1190310-95-2;2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-4-carboxylic acid;1H-Pyrrolo[2,3-b]pyridine-4-carboxylic acid, 2,3-dihydro-2-oxo-;2-oxo-1,3-dihydropyrrolo[2,3-b]pyridine-4-carboxylic acid;DTXSID001181257;1h-pyrrolo[2,3-b]pyridine-4-carboxylic acid,2,3-dihydro-2-oxo-;SB14255;EN300-269863;2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-4-carboxylicacid;2,3-Dihydro-2-oxo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid	178.037842	-0.2156299999999999	both	enammol	pluskal_enammol_5002_A7_id
RXDBSQXFIWBJSR-UHFFFAOYSA-N	RXDBSQXFIWBJSR	O=C(O)Cn1cncn1	O=C(O)Cn1cncn1	28711-29-7	28711-29-7;1,2,4-Triazole-1-acetic acid;2-(1H-1,2,4-Triazol-1-yl)acetic acid;1H-1,2,4-Triazole-1-acetic acid;2-(1,2,4-triazol-1-yl)acetic acid;[1,2,4]Triazol-1-yl-acetic acid;1H-1,2,4-triazol-1-ylacetic acid;(1H-1,2,4-Triazol-1-yl)acetic acid;1,2,4-triazol-1-ylacetic acid;UNII-W3ASK2WBNH;W3ASK2WBNH;(1,2,4-triazol-1-yl)acetic acid;azole fungicide TP2;EC-000.1972;1,2,4 triazole acetic-acid;SCHEMBL1280420;1,2,4-triazol-1-acetic acid;DTXSID90365231;AMY12239;MFCD00036051;STL583860;AKOS000118706;AB93313;Azole-TP 1,2,4 triazole acetic acid;PS-5884;2-(1H-1,2,4-Triazol-1-yl)aceticacid;AC-11863;BB 0237751;CS-0072938;FT-0691052;EN300-06654;2-(1,2,4-TRIAZOLE-1-YL)-ACETIC ACID;J-505330;Q27292248;Z56931716;F3230-0024	127.038176	-0.6373	both	enammol	pluskal_enammol_5002_A7_id
OHBQWMFGIJYOPD-UHFFFAOYSA-N	OHBQWMFGIJYOPD	O=C(O)c1cc(N2CCCNCC2)ncc1	O=C(O)c1cc(N2CCCNCC2)ncc1	1250922-47-4	"1250922-47-4;2-(1,4-diazepan-1-yl)pyridine-4-carboxylic acid;AKOS010662724;2-(1,4-Diazepan-1-yl)isonicotinic acid;CS-0289406;EN300-144852;2-(1,4-diazepan-1-yl)pyridine-4-carboxylicacid;2-(1,4-diazepan-1-yl)pyridine-4-carboxylic acid hydrochloride;1909327-13-4;EN300-264374;""2-(1,4-diazepan-1-yl)pyridine-4-carboxylic acid;hydrochloride"";2-(1,4-diazepan-1-yl)pyridine-4-carboxylicacidhydrochloride"	221.116427	0.1441799999999999	positive	enammol	pluskal_enammol_5002_A7_id
ISRQCNONLNOPTB-UHFFFAOYSA-N	ISRQCNONLNOPTB	O=C(O)c1cc(F)c(O)c(Cl)c1	O=C(O)c1cc(F)c(O)c(Cl)c1	3-chloro-5-fluoro-4-hydroxybenzoic acid	3-chloro-5-fluoro-4-hydroxybenzoic acid;455-57-2;SCHEMBL2684340;ISRQCNONLNOPTB-UHFFFAOYSA-N;MFCD20641557;AKOS023798841;3-chloro-5-fluoro-4-hydroxybenzoicacid;3-Chloro-5-fluoro-4-hydroxy-benzoic acid;CS-0193871;E92004;EN300-139602;Z1262519254	189.9833	1.36578	negative	enammol	pluskal_enammol_5002_A7_id
FOMTWLBLESUJEU-UHFFFAOYSA-N	FOMTWLBLESUJEU	O=C(O)c1ccc(CN2CCCCC2)o1	O=C(O)c1ccc(CN2CCCCC2)o1	301353-36-6	301353-36-6;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid;5-Piperidin-1-ylmethyl-furan-2-carboxylic acid;5-(piperidin-1-ylmethyl)-2-furoic acid;5-piperidin-1-ylmethylfuran-2-carboxylic acid;MFCD00455269;5-[(Piperidin-1-yl)methyl]furan-2-carboxylic acid;5-(Piperidin-1-ylmethyl)-2-furoic acid hydrochloride;5-(1-Piperidylmethyl)furan-2-carboxylic acid;TimTec1_006406;Oprea1_049053;Oprea1_771386;CBDivE_010796;SCHEMBL3585672;CHEMBL1625508;DTXSID60349568;HMS1552D04;BBL012338;STK005848;AKOS000103160;FS-5907;SB61083;SDCCGMLS-0038164.P002;WAY-297071;5-(PIPERIDINOMETHYL)-2-FUROIC ACID;BB 0220691;CS-0217756;FT-0644373;EN300-83725;J-017797;F1981-0039;5-Piperidin-1-ylmethyl-furan-2-carboxylic acid, AldrichCPR	209.105193	1.85428	positive	enammol	pluskal_enammol_5002_A7_id
CPOLLHRJRHXYKR-UHFFFAOYSA-N	CPOLLHRJRHXYKR	O=C(O)C1(Cc2ccc(F)cc2)CCOCC1	O=C(O)C1(Cc2ccc(F)cc2)CCOCC1	1380300-55-9	1380300-55-9;4-[(4-Fluorophenyl)methyl]oxane-4-carboxylic acid;4-(4-Fluorobenzyl)tetrahydro-2H-pyran-4-carboxylic acid;DTXSID001168275;AKOS012201588;KS-7400;EN300-220310;4-(4-Fluorobenzyl)tetrahydro-2H-pyran-4-carboxylicacid;Z1037344120;2H-Pyran-4-carboxylic acid, 4-[(4-fluorophenyl)methyl]tetrahydro-	238.100523	2.19489	negative	enammol	pluskal_enammol_5002_A7_id
JMOPDWODVWKNAF-UHFFFAOYSA-N	JMOPDWODVWKNAF	O=C(O)c1noc2cnccc12	O=C(O)c1noc2cnccc12	isoxazolo[5,4-c]pyridine-3-carboxylic acid	"isoxazolo[5,4-c]pyridine-3-carboxylic acid;sodium [1,2]oxazolo[5,4-c]pyridine-3-carboxylate;2344680-41-5;""Sodium;[1,2]oxazolo[5,4-c]pyridine-3-carboxylate"";EN300-6745638"	164.022192	0.4378699999999998	missing	enammol	pluskal_enammol_5002_A7_id
IVORZIPMSJUTBR-UHFFFAOYSA-N	IVORZIPMSJUTBR	NC1CCCN(c2nccc(C(=O)O)c2)C1	NC1CCCN(c2nccc(C(=O)O)c2)C1	2-(3-aminopiperidin-1-yl)pyridine-4-carboxylic acid	2-(3-aminopiperidin-1-yl)pyridine-4-carboxylic acid;1250071-50-1;AKOS010663921;2-(3-aminopiperidin-1-yl)isonicotinic acid;CS-0264702;EN300-93951;2-(3-aminopiperidin-1-yl)pyridine-4-carboxylicacid;F1907-0225;Z816051230;2-(3-Aminopiperidin-1-yl)pyridine-4-carboxylic acid, AldrichCPR	221.116427	0.2719799999999998	missing	enammol	pluskal_enammol_5002_A8_id
FQXQBFUUVCDIRK-UHFFFAOYSA-N	FQXQBFUUVCDIRK	O=C(O)c1cc(C(F)(F)F)ccc1	O=C(O)c1cc(C(F)(F)F)ccc1	3-(Trifluoromethyl)benzoic acid	"3-(Trifluoromethyl)benzoic acid;454-92-2;Benzoic acid, 3-(trifluoromethyl)-;m-Trifluoromethylbenzoic acid;3-TRIFLUOROMETHYLBENZOIC ACID;alpha,alpha,alpha-Trifluoro-m-toluic acid;3-Carboxybenzotrifluoride;m-(Trifluoromethyl)benzoic acid;3-Trifluoromethyl-benzoic acid;MFCD00002519;3-Trifluoromethylbenzoate;3-TFMBA;a,a,a-trifluoro-m-toluic acid;m-(trifluoroformyl)benzoic acid;DTXSID2041460;CHEBI:60695;.alpha.,.alpha.,.alpha.-Trifluoro-m-toluic acid;UNII-930H336M90;EINECS 207-230-2;NSC 43025;NSC-43025;930H336M90;m-Toluic acid, .alpha.,.alpha.,.alpha.-trifluoro-;3-(Trifluoromethyl)benzoicacid;m-CARBOXYBENZOTRIFLUORIDE;flurtamone TP2;m-Trifluorometylbenzoic acid;SCHEMBL40186;CHEMBL66551;3-trifluoromethyl benzoic acid;meta-trifluoromethylbenzoic acid;DTXCID0021460;meta-trifluoromethyl benzoic acid;FQXQBFUUVCDIRK-UHFFFAOYSA-;3-(trifluoromethyl) benzoic acid;3-(trifluoromethyl)-benzoic acid;NSC43025;Tox21_300654;STK946189;AKOS000118820;3-(Trifluoromethyl)benzoic acid, 99%;AC-2637;CS-W009200;PS-8388;NCGC00248130-01;NCGC00254562-01;CAS-454-92-2;SY002359;TRIFLUOROMETHYL)BENZOIC ACID, M-(;alpha,alpha,alpha-Tri-fluoro-m-toluic acid;m-Toluic acid,.alpha.,.alpha.-trifluoro-;A1711;AM20040506;FT-0613928;m-Toluic acid, alpha,alpha,alpha-trifluoro-;T1034;EN300-19506;AO-801/41077429;W-106134;Q27128433;F0001-1229;Z104474066;""3-(Trifluoromethyl)benzoicacid;3-(Trifluoromethyl)benzoic Acid"""	190.024164	2.29418	negative	enammol	pluskal_enammol_5002_A8_id
GQLFTNOBABDOLE-UHFFFAOYSA-N	GQLFTNOBABDOLE	O=C(O)Cc1nn2cccnc2n1	O=C(O)Cc1nn2cccnc2n1	716362-08-2	716362-08-2;[1,2,4]triazolo[1,5-a]pyrimidin-2-ylacetic acid;2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid;MFCD11215335;2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid;SCHEMBL3528939;DTXSID10653849;STK510137;AKOS005168681;CS-0248421;EN300-39826;AB01000442-01;([1,2,4]Triazolo[1,5-a]pyrimidin-2-yl)acetic acid;2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)aceticacid;Z404068044;[1,2,4]Triazolo[1,5-a]pyrimidin-2-ylacetic acid, AldrichCPR;2-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLACETIC ACID	178.049075	-0.5175200000000002	positive	enammol	pluskal_enammol_5002_A8_id
YXYOLVAXVPOIMA-UHFFFAOYSA-N	YXYOLVAXVPOIMA	O=C(O)c1cc2c(cc1)OCC2	O=C(O)c1cc2c(cc1)OCC2	76429-73-7	"76429-73-7;2,3-Dihydrobenzofuran-5-Carboxylic Acid;2,3-dihydrobenzo[b]furan-5-carboxylic acid;2,3-dihydro-1-benzofuran-5-carboxylic acid;2,3-Dihydrobenzo[b]furan-5-carboxylicacid;MFCD00085012;2,3-dihydrobenzo(b)furan-5-carboxylic acid;5-Benzofurancarboxylic acid, 2,3-dihydro-;CDS1_000209;Maybridge1_002497;DivK1c_001249;SCHEMBL1395976;HMS548J11;DTXSID10350321;YXYOLVAXVPOIMA-UHFFFAOYSA-N;dihydrobenzofuran-5-carboxylic acid;STL512713;AKOS000157507;AC-3153;MS-1996;PB43435;SDCCGMLS-0065906.P001;2,3-Dihydro-benzofuran-5-carboxylic acid;2,3-dihydrobenzofurane-5-carboxylic acid;SY004077;FT-0609655;EN300-31557;A838698;W-203746;Q27453662;2,3-dihydrobenzo[b]furan-5-carboxylic acid, AldrichCPR;""2,3-dihydrobenzofuran-5-carboxylic acid;2,3-Dihydrobenzo[b]furan-5-carboxylicacid"""	164.047344	0.74787	missing	enammol	pluskal_enammol_5002_A8_id
FMANDRBVPFNKJE-UHFFFAOYSA-N	FMANDRBVPFNKJE	O=C(O)c1c(Cl)ccc(N2CCCC2=O)c1	O=C(O)c1c(Cl)ccc(N2CCCC2=O)c1	2-CHLORO-5-(2-OXOPYRROLIDIN-1-YL)BENZOIC ACID	2-CHLORO-5-(2-OXOPYRROLIDIN-1-YL)BENZOIC ACID;926271-79-6;BMB27179;AKOS000129058;CS-0224616;EN300-120157;2-CHLORO-5-(2-OXOPYRROLIDIN-1-YL)BENZOICACID;Z364002644	239.034921	1.72968	both	enammol	pluskal_enammol_5002_A8_id
SBUXBHALPHVDFT-UHFFFAOYSA-N	SBUXBHALPHVDFT	Cn1cc(C(=O)O)nn1	Cn1cc(C(=O)O)nn1	1-methyl-1H-1,2,3-triazole-4-carboxylic acid	1-methyl-1H-1,2,3-triazole-4-carboxylic acid;16681-71-3;1-methyltriazole-4-carboxylic acid;MFCD08689473;CHEMBL2071032;1-Methyl-1H-[1,2,3]triazole-4-carboxylic acid;SCHEMBL835251;DTXSID90617803;BDBM50390945;STK661706;AKOS000272016;AB48246;CS-W004166;s10573;BS-11065;SY197250;BB 0241793;FT-0728653;1-Methyl -1,2,3-triazole-4-carboxylic acid;EN300-86357;1-methyl-1H-1,2,3-triazole-4-carboxylicacid;F2166-0002;Z931062830;1-Methyl-1H-1,2,3-triazole-4-carboxylic acid, AldrichCPR	127.038176	-0.5414100000000002	positive	enammol	pluskal_enammol_5002_A8_id
NJRFVURYVWPLKB-UHFFFAOYSA-N	NJRFVURYVWPLKB	NC(C(=O)O)C12CC3CC(CC(C3)C1)C2	NC(C(=O)O)C12CC3CC(CC(C3)C1)C2	60256-21-5	60256-21-5;2-(adamantan-1-yl)-2-aminoacetic acid;2-(1-adamantyl)-2-aminoacetic acid;Adamantan-1-yl-amino-acetic acid;Adamantan-1-yl-aminoacetic acid;1-adamantyl(amino)acetic acid;Adamantan-1-ylaminoacetic acid;adamantan-1-yl(amino)acetic acid;2-(Adamantan-1-yl)-2-aminoaceticacid;SCHEMBL255570;amino(tricyclo[3.3.1.1~3,7~]dec-1-yl)acetic acid;IFLab1_006440;CHEMBL4072773;DTXSID20390096;NJRFVURYVWPLKB-UHFFFAOYSA-N;HMS1430H07;MFCD01838120;STK504518;AKOS000266506;AKOS016042450;AB86828;AB87063;CS-W021422;2-(1-adamantyl)-2-azanyl-ethanoic acid;AS-63267;BB 0261007;EU-0000099;FT-0678453;EN300-50676;(2R)-2-(adamantan-1-yl)-2-aminoacetic acid;(2S)-2-(adamantan-1-yl)-2-aminoacetic acid;A832658;SR-01000391311;SR-01000391311-1;Z57068946;Amino(tricyclo[3.3.1.1~3,7~]decan-1-yl)acetic acid;F0266-0355	209.141579	1.6146999999999991	positive	enammol	pluskal_enammol_5002_A8_id
KAIRTRFXVVCJNN-UHFFFAOYSA-N	KAIRTRFXVVCJNN	CC(Oc1cc(F)c(F)cc1)C(=O)O	CC(Oc1cc(F)c(F)cc1)C(=O)O	2-(3,4-difluorophenoxy)propanoic acid	2-(3,4-difluorophenoxy)propanoic acid;923113-40-0;2-(3,4-difluorophenoxy)propanoicacid;AKOS000133837;AKOS022480456;2-(3,4-Difluorophenoxy)-propanoic acid;CS-0252119;EN300-59037;J-505725;Z228583520	202.044151	1.3542900000000002	negative	enammol	pluskal_enammol_5002_A8_id
GFNZYOVVRMWTOF-UHFFFAOYSA-N	GFNZYOVVRMWTOF	Cn1ncc(C(=O)O)n1	Cn1ncc(C(=O)O)n1	2-methyl-2h-1,2,3-triazole-4-carboxylic acid	2-methyl-2h-1,2,3-triazole-4-carboxylic acid;63062-88-4;2-methyltriazole-4-carboxylic acid;SCHEMBL461271;DTXSID60608647;GFNZYOVVRMWTOF-UHFFFAOYSA-N;MFCD19160716;AKOS006240757;AT25233;SB38025;SY184812;CS-0139413;EN300-61694;2-methyl-2h-1,2,3-triazole-4-carboxylicacid;2-methyl 2H-1,2,3-triazole 4-carboxylic acid;Z969757392	127.038176	-0.54141	missing	enammol	pluskal_enammol_5002_A9_id
SLUJXUKOGZUFLT-UHFFFAOYSA-N	SLUJXUKOGZUFLT	Cc1csc2ncc(C(=O)O)c(=O)n12	Cc1csc2ncc(C(=O)O)c(=O)n12	79932-64-2	79932-64-2;3-Methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid;3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;MFCD03011581;DTXSID60424460;BBL012298;STK951637;AKOS000303391;AM804363;AS-54813;EN300-125353;W10251;F2123-0002;3-Methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylicacid	210.009913	1.33888	positive	enammol	pluskal_enammol_5002_A9_id
WSAMPYWVKZAUBK-UHFFFAOYSA-N	WSAMPYWVKZAUBK	O=C(O)CCC(=O)N1CCc2c(ccs2)C1	O=C(O)CCC(=O)N1CCc2c(ccs2)C1	4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanoic acid	4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanoic acid;926252-17-7;4-oxo-4-(4h,5h,6h,7h-thieno[3,2-c]pyridin-5-yl)butanoic acid;4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid;AKOS000132505;CS-0250671;EN300-51811;Z239137162;4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanoicacid	239.061614	1.38818	positive	enammol	pluskal_enammol_5002_A9_id
XTLRYFHHIKNBFR-UHFFFAOYSA-N	XTLRYFHHIKNBFR	Cn1nnc2c(C(=O)O)ccnc21	Cn1nnc2c(C(=O)O)ccnc21	1785515-89-0	1785515-89-0;3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-7-carboxylic acid;3-methyltriazolo[4,5-b]pyridine-7-carboxylic acid;AKOS024058266;EN300-202106;Z1993699090;3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-7-carboxylicacid	178.049075	-0.4216300000000001	positive	enammol	pluskal_enammol_5002_A9_id
XSZPNRMOTPYDRZ-UHFFFAOYSA-N	XSZPNRMOTPYDRZ	O=C(O)c1cn2cc(C3CC3)nc2cc1	O=C(O)c1cn2cc(C3CC3)nc2cc1	2-cyclopropylimidazo[1,2-a]pyridine-6-carboxylic acid	2-cyclopropylimidazo[1,2-a]pyridine-6-carboxylic acid;1343134-57-5;AKOS013221312;CS-0224504;EN300-1197804;2-cyclopropylimidazo[1,2-a]pyridine-6-carboxylicacid;Z1172089075	202.074228	1.5862699999999998	both	enammol	pluskal_enammol_5002_A9_id
QQYBGVFMYNTJDJ-UHFFFAOYSA-N	QQYBGVFMYNTJDJ	O=C(O)c1cc2c(cc1)COC2	O=C(O)c1cc2c(cc1)COC2	1,3-dihydro-2-benzofuran-5-carboxylic acid	1,3-dihydro-2-benzofuran-5-carboxylic acid;933694-57-6;1,3-Dihydroisobenzofuran-5-carboxylic acid;SCHEMBL17327561;AMY41769;MFCD15209569;AKOS011074503;1,3-Dihydroisobenzofuran-5-carboxylicacid;BS-13702;CS-0059222;EN300-60351;A922757;Z940646330	164.047344	1.25087	missing	enammol	pluskal_enammol_5002_A9_id
LGLMIWMIGJDPNZ-UHFFFAOYSA-N	LGLMIWMIGJDPNZ	O=C(O)c1c(F)cc(C(F)F)cc1	O=C(O)c1c(F)cc(C(F)F)cc1	4-(difluoromethyl)-2-fluorobenzoic acid	4-(difluoromethyl)-2-fluorobenzoic acid;1270981-57-1;SCHEMBL1498847;TQU0113;AKOS024065220;4-(difluoromethyl)-2-fluorobenzoicacid;AT12883;EN300-262244;Z1262561456	190.024164	2.35208	negative	enammol	pluskal_enammol_5002_A9_id
AYTCUQGQENXYEG-UHFFFAOYSA-N	AYTCUQGQENXYEG	O=C(O)c1c(OC(F)F)ccc(Cl)c1	O=C(O)c1c(OC(F)F)ccc(Cl)c1	5-chloro-2-(difluoromethoxy)benzoic acid	5-chloro-2-(difluoromethoxy)benzoic acid;773869-44-6;SCHEMBL3388103;AYTCUQGQENXYEG-UHFFFAOYSA-N;AKOS009310194;5-chloro-2-(difluoromethoxy)benzoicacid;CS-0265616;EN300-99597;Z381395864	221.989528	2.12248	negative	enammol	pluskal_enammol_5002_A9_id
AZRUZSXNSHVGTE-UHFFFAOYSA-N	AZRUZSXNSHVGTE	O=C(O)c1cccc2c1COCC2	O=C(O)c1cccc2c1COCC2	3,4-dihydro-1H-2-benzopyran-8-carboxylic acid	3,4-dihydro-1H-2-benzopyran-8-carboxylic acid;933704-11-1;3,4-dihydro-1H-isochromene-8-carboxylic acid;SCHEMBL21818394;AKOS022708390;3,4-dihydro-1H-2-benzopyran-8-carboxylicacid;EN300-298569;Z1416187975	178.062994	1.29337	missing	enammol	pluskal_enammol_5002_A10_id
SNDXUZCJYYFCQP-UHFFFAOYSA-N	SNDXUZCJYYFCQP	O=C(O)c1cnc(-n2cnc3ccccc32)cc1	O=C(O)c1cnc(-n2cnc3ccccc32)cc1	6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid	6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid;400078-72-0;6-(benzimidazol-1-yl)pyridine-3-carboxylic acid;Oprea1_149041;AKOS000141866;2F-373S;CS-0225474;EN300-123994;6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylicacid;Z271005800	239.069477	1.4455599999999995	both	enammol	pluskal_enammol_5002_A10_id
YUHHBTFHHCASIC-UHFFFAOYSA-N	YUHHBTFHHCASIC	O=C(O)Cn1ccnn1	O=C(O)Cn1ccnn1	4314-22-1	4314-22-1;2-(1H-1,2,3-triazol-1-yl)acetic acid;1H-1,2,3-Triazole-1-acetic acid;1H-1,2,3 triazole-1-acetic acid;2-(triazol-1-yl)acetic acid;1H-1,2,3-Triazol-1-ylacetic acid;MFCD03840809;1H-1,2,3TRIAZOLE-1-ACETICACID;2-(1H-1,2,3-Triazol-1-yl)aceticAcid;SCHEMBL369390;1-1,2,3-triazoleacetic acid;1,2,3-triazole-1-acetic acid;DTXSID30597433;YUHHBTFHHCASIC-UHFFFAOYSA-N;[1,2,3]Triazol-1-yl-acetic acid;STL433161;AKOS006277575;AB16649;(1H-[1,2,3]Triazol-1-yl)acetic acid;AS-10207;SY058920;CS-0037924;FT-0681860;EN300-100467;I11576;A872749;Z1198163409	127.038176	-0.6373	both	enammol	pluskal_enammol_5002_A10_id
YCBHRBIFQKGBGR-UHFFFAOYSA-N	YCBHRBIFQKGBGR	O=C(O)c1cccn1-c1c(Cl)cccn1	O=C(O)c1cccn1-c1c(Cl)cccn1	1-(3-chloropyridin-2-yl)-1H-pyrrole-2-carboxylic acid	1-(3-chloropyridin-2-yl)-1H-pyrrole-2-carboxylic acid;934406-68-5;1-(3-chloropyridin-2-yl)pyrrole-2-carboxylic acid;SCHEMBL951402;AKOS026727739;CS-0290054;EN300-62809;1-(3-chloropyridin-2-yl)-1H-pyrrole-2-carboxylicacid;Z985448832	222.019605	1.97918	positive	enammol	pluskal_enammol_5002_A10_id
YGHFAYBPBVHKHY-UHFFFAOYSA-N	YGHFAYBPBVHKHY	O=C(O)c1cnc2ccccn2c1=O	O=C(O)c1cnc2ccccn2c1=O	4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid	4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid;34662-58-3;4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;MFCD01794098;NSC156831;Oprea1_829779;SCHEMBL9129179;DTXSID20303121;YGHFAYBPBVHKHY-UHFFFAOYSA-N;HMS1695A04;BBL005198;STK392279;AKOS000145012;CCG-309928;NSC-156831;AM803745;AS-39174;BB 0219114;FT-0728934;EN300-35781;4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylicacid;Z56769168;F2123-0003;4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid, AldrichCPR	190.037842	1.02367	positive	enammol	pluskal_enammol_5002_A10_id
WMCNAQYAEXERCL-UHFFFAOYSA-N	WMCNAQYAEXERCL	O=C(O)C1CN(CC(F)F)C1	O=C(O)C1CN(CC(F)F)C1	1-(2,2-difluoroethyl)azetidine-3-carboxylic acid	"1-(2,2-difluoroethyl)azetidine-3-carboxylic acid;1339602-50-4;MFCD20282666;AKOS013580085;AB90194;CS-0291539;EN300-155402;1-(2,2-difluoroethyl)azetidine-3-carboxylicacid;potassium 1-(2,2-difluoroethyl)azetidine-3-carboxylate;1795277-21-2;""potassium;1-(2,2-difluoroethyl)azetidine-3-carboxylate"";AKOS026743725;EN300-182579;potassium1-(2,2-difluoroethyl)azetidine-3-carboxylate;Z1881598101"	165.060135	0.2679000000000002	both	enammol	pluskal_enammol_5002_A10_id
UPPPMRSHTNROCH-UHFFFAOYSA-N	UPPPMRSHTNROCH	Cc1cn2c(=O)c(C(=O)O)cnc2s1	Cc1cn2c(=O)c(C(=O)O)cnc2s1	32278-56-1	32278-56-1;2-Methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid;2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;MFCD06254723;F2123-0004;DTXSID80358834;AKOS000149699;FS-4471;AM803693;BB 0253487;CS-0035483;EN300-86894;Z57301586;2-Methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylicacid;2-Methyl-5-oxo-5H-[1,3]thiazolo-[3,2-a]pyrimidine-6-carboxylic acid;2-Methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid, AldrichCPR	210.009913	1.3388799999999998	missing	enammol	pluskal_enammol_5002_A10_id
NXLOOPLVQVHWKI-UHFFFAOYSA-N	NXLOOPLVQVHWKI	O=C(O)c1cccn1Cc1ccccn1	O=C(O)c1cccn1Cc1ccccn1	1-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxylic acid	1-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxylic acid;896049-13-1;1-(pyridin-2-ylmethyl)pyrrole-2-carboxylic acid;AKOS009516802;EN300-63923;1-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxylicacid;1-[(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxylic acid;Z425487612	202.074228	1.52018	positive	enammol	pluskal_enammol_5002_A10_id
FWVHRCVITNUYFV-UHFFFAOYSA-N	FWVHRCVITNUYFV	CNCc1ccc(C(=O)O)cc1	CNCc1ccc(C(=O)O)cc1	4-[(methylamino)methyl]benzoic acid	"4-[(methylamino)methyl]benzoic acid;96084-38-7;4-(Methylaminomethyl)benzoic acid;4-((Methylamino)methyl)benzoic acid;Benzoic acid, 4-[(methylamino)methyl]-;methyl-4-carboxybenzyl amine;SCHEMBL249385;4-Methylaminomethyl-benzoic Acid;DTXSID80552517;FWVHRCVITNUYFV-UHFFFAOYSA-N;4-((Methylamino)methyl)benzoicacid;STL308595;AKOS002622771;CS-0301521;EN300-144593;F79650;AE-562/43460635;F2169-1254;4-[(methylamino)methyl]benzoic acid hydrochloride;67688-73-7;""4-(methylaminomethyl)benzoic acid;hydrochloride"";SCHEMBL944164;MFCD08707970;BS-40411;CS-0260759;EN300-75781;4-[(methylamino)methyl]benzoicacidhydrochloride;Z2492800367"	165.078979	0.99478	positive	enammol	pluskal_enammol_5002_A11_id
HCTMDIVCEAEJOQ-UHFFFAOYSA-N	HCTMDIVCEAEJOQ	O=C(O)c1nnc(-c2ccccc2)o1	O=C(O)c1nnc(-c2ccccc2)o1	5-PHENYL-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID	"5-PHENYL-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID;99066-76-9;5-phenyl-[1,3,4]oxadiazole-2-carboxylic acid;SCHEMBL2330752;DTXSID50633342;HCTMDIVCEAEJOQ-UHFFFAOYSA-N;ZDA06676;MFCD09972072;AKOS006238771;AB55668;TS-00246;5-Phenyl-1,3,4-oxadiazole-2-carboxylicacid;CS-0335801;FT-0678590;5-Phenyl-1,3,4-oxadiazole-2-carboxylic acid, AldrichCPR;sodium 5-phenyl-1,3,4-oxadiazole-2-carboxylate;1193387-87-9;""sodium;5-phenyl-1,3,4-oxadiazole-2-carboxylate"";SCHEMBL2329020;AKOS038555520;EN300-34809;sodium5-phenyl-1,3,4-oxadiazole-2-carboxylate"	190.037842	1.0000699999999998	missing	enammol	pluskal_enammol_5002_A11_id
JJBSHDIWHGYCGS-UHFFFAOYSA-N	JJBSHDIWHGYCGS	O=C(O)c1cccn1Cc1cnccc1	O=C(O)c1cccn1Cc1cnccc1	1-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxylic acid	1-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxylic acid;896049-17-5;1-(pyridin-3-ylmethyl)pyrrole-2-carboxylic acid;SCHEMBL20893846;AKOS009517481;EN300-64159;1-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxylicacid;1-[(pyridin-3-yl)methyl]-1H-pyrrole-2-carboxylic acid;Z425487794	202.074228	1.52018	positive	enammol	pluskal_enammol_5002_A11_id
WNTKZYSMPROLOZ-UHFFFAOYSA-N	WNTKZYSMPROLOZ	O=C(O)CN1N=C(C(F)(F)F)CC1=O	O=C(O)CN1N=C(C(F)(F)F)CC1=O	2-[5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]acetic acid	2-[5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]acetic acid;1339865-89-2;2-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]acetic acid;C6H5F3N2O3;AKOS012580950;EN300-101569;F8880-8776;Z1117910448;2-[5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]aceticacid	210.025227	0.2216000000000001	both	enammol	pluskal_enammol_5002_A11_id
HXXALKIHVJHCQL-UHFFFAOYSA-N	HXXALKIHVJHCQL	O=C(O)c1c(-c2ccccc2Cl)[nH]nc1	O=C(O)c1c(-c2ccccc2Cl)[nH]nc1	5-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid	5-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid;1007541-84-5;3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid;MFCD08443860;AKOS003672999;EN300-104996;5-(2-chlorophenyl)-1H-pyrazole-4-carboxylicacid;Z362114758	222.019605	1.99357	positive	enammol	pluskal_enammol_5002_A11_id
LDZRHXKNIDKRBY-UHFFFAOYSA-N	LDZRHXKNIDKRBY	O=C(O)C1CC1c1cc(O)ccc1	O=C(O)C1CC1c1cc(O)ccc1	2-(3-hydroxyphenyl)cyclopropane-1-carboxylic acid	2-(3-hydroxyphenyl)cyclopropane-1-carboxylic acid;1267818-20-1;SCHEMBL4775489;AKOS005217510;CS-0261714;EN300-79685;2-(3-hydroxyphenyl)cyclopropane-1-carboxylicacid;Z1216651566	178.062994	1.06318	negative	enammol	pluskal_enammol_5002_A11_id
PLWRRSAFOULORB-UHFFFAOYSA-N	PLWRRSAFOULORB	O=C(O)c1c(-n2ncc3ccccc32)cccn1	O=C(O)c1c(-n2ncc3ccccc32)cccn1	3-(1H-indazol-1-yl)pyridine-2-carboxylic acid	3-(1H-indazol-1-yl)pyridine-2-carboxylic acid;1522271-92-6;3-indazol-1-ylpyridine-2-carboxylic acid;AKOS020180938;3-(1H-indazol-1-yl)pyridine-2-carboxylicacid;EN300-194549;Z1464002065	239.069477	1.4455599999999995	positive	enammol	pluskal_enammol_5002_A11_id
XEVFXAFXZZYFSX-UHFFFAOYSA-N	XEVFXAFXZZYFSX	O=C(O)C12CC(CN1)C2	O=C(O)C12CC(CN1)C2	2-Azabicyclo[2.1.1]hexane-1-carboxylic acid	"2-Azabicyclo[2.1.1]hexane-1-carboxylic acid;73550-56-8;2-Azabicyclo(2.1.1)hexane-1-carboxylic acid;2-Aza-bicyclo[2.1.1]hexane-1-carboxylic acid;2,4-methanoproline;SCHEMBL311228;SCHEMBL311229;DTXSID50223747;AKOS002666343;AKOS006240746;SB20930;2-Azabicyclo[2.1.1]hexane-1-carboxylicacid;EN300-28750;F13377;F2124-0081;2-azabicyclo[2.1.1]hexane-1-carboxylic acid hydrochloride;116129-07-8;2-Aza-bicyclo[2.1.1]hexane-1-carboxylic acid hydrochloride;""2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride"";MFCD08460278;2-AZABICYCLO[2.1.1]HEXANE-1-CARBOXYLIC ACID HCL;DTXSID20589645;2-Azabicyclo[2.1.1]hexane-1-carboxylic acid, hydrochloride;AKOS009088071;PB25057;SS-4932;SY171059;CS-0054867;EN300-35220;P10600;EN300-7645446;A857997;2-azabicyclo[2.1.1]hexane-1-carboxylicacidhydrochloride;Z199536584;(1s,4s)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid hydrochloride;2-Azabicyclo[2.1.1]hexane-1-carboxylic acid, hydrochloride (1:1);2-Azabicyclo[2.1.1]hexane-1-carboxylic acid--hydrogen chloride (1/1)"	127.063329	-0.1770000000000002	positive	enammol	pluskal_enammol_5002_A11_id
DDZCSSHGLGUUOM-UHFFFAOYSA-N	DDZCSSHGLGUUOM	O=C(O)c1ccc(-c2ncno2)cc1	O=C(O)c1ccc(-c2ncno2)cc1	4-(1,2,4-oxadiazol-5-yl)benzoic acid	4-(1,2,4-oxadiazol-5-yl)benzoic acid;1557358-41-4;EN300-6472890;Z1041130594	190.037842	1.00007	negative	enammol	pluskal_enammol_5002_A12_id
CSCPLLVXRGZRBL-UHFFFAOYSA-N	CSCPLLVXRGZRBL	O=C(O)C1CC(c2ccc(Cl)cc2)C1	O=C(O)C1CC(c2ccc(Cl)cc2)C1	3-(4-chlorophenyl)cyclobutane-1-carboxylic acid	3-(4-chlorophenyl)cyclobutane-1-carboxylic acid;1384429-60-0;MFCD22369868;SCHEMBL716700;DTXSID901242333;AKOS023367140;BS-43076;SY140478;3-(4-Chlorophenyl)cyclobutanecarboxylic Acid;CS-0184847;3-(4-chlorophenyl)cyclobutane-1-carboxylicacid;EN300-104862;P19027;Cyclobutanecarboxylic acid, 3-(4-chlorophenyl)-;Z1147604988	210.044757	2.863490000000001	missing	enammol	pluskal_enammol_5002_A12_id
DACOAIIJQVVQAQ-UHFFFAOYSA-N	DACOAIIJQVVQAQ	CC1COc2c1cccc2C(=O)O	CC1COc2c1cccc2C(=O)O	133609-86-6	133609-86-6;3-methyl-2,3-dihydro-1-benzofuran-7-carboxylic acid;SCHEMBL7037392;AKOS033932685;FT-0712250;EN300-212961;3-methyl-2,3-dihydro-1-benzofuran-7-carboxylicacid;Z1262515212;InChI=1/C10H10O3/c1-6-5-13-9-7(6)3-2-4-8(9)10(11)12/h2-4,6H,5H2,1H3,(H,11,12	178.062994	1.3088700000000002	positive	enammol	pluskal_enammol_5002_A12_id
DYLOJVSWTZSAAA-UHFFFAOYSA-N	DYLOJVSWTZSAAA	Cc1nn(-c2ccc(C(=O)O)cc2)cc1	Cc1nn(-c2ccc(C(=O)O)cc2)cc1	4-(3-methyl-1H-pyrazol-1-yl)benzoic acid	4-(3-methyl-1H-pyrazol-1-yl)benzoic acid;72899-91-3;4-(3-methylpyrazol-1-yl)benzoic Acid;SCHEMBL1770474;DYLOJVSWTZSAAA-UHFFFAOYSA-N;MFCD06255078;3-methyl-1-(4-carboxyphenyl)pyrazole;AKOS000164343;4-(3-methyl-1H-pyrazol-1-yl)benzoicacid;CS-0248772;EN300-41336;F3099-6582;Z316174666	202.074228	1.5794899999999998	positive	enammol	pluskal_enammol_5002_A12_id
VNKYAVPURGSAQN-UHFFFAOYSA-N	VNKYAVPURGSAQN	O=C(O)c1cn2CCCCc2c1	O=C(O)c1cn2CCCCc2c1	5,6,7,8-tetrahydroindolizine-2-carboxylic acid	5,6,7,8-tetrahydroindolizine-2-carboxylic acid;16959-59-4;SCHEMBL1393022;VNKYAVPURGSAQN-UHFFFAOYSA-N;AKOS022906784;CS-0136331;5,6,7,8-tetrahydroindolizine-2-carboxylicacid;EN300-260268;F2147-3728;Z1262521236	165.078979	1.41318	positive	enammol	pluskal_enammol_5002_A12_id
QGZIXDLZSGCXCA-UHFFFAOYSA-N	QGZIXDLZSGCXCA	COc1ncc(C(=O)O)c(C(F)(F)F)n1	COc1ncc(C(=O)O)c(C(F)(F)F)n1	2-METHOXY-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLIC ACID	2-METHOXY-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLIC ACID;1202980-50-4;2-Methoxy-4-trifluoromethyl-5-pyrimidinecarboxylic Acid;QGZIXDLZSGCXCA-UHFFFAOYSA-N;SCHEMBL1760025;2-Methoxy-4-(trifluoromethyl)pyrimidine-5-carboxylicacid;DTXSID60678481;SB58260;CS-0442221;EN300-6746469;A892260	222.025227	0.6303700000000002	negative	enammol	pluskal_enammol_5002_A12_id
WWOUNQUZFPEFBG-UHFFFAOYSA-N	WWOUNQUZFPEFBG	O=C(O)C1C2CCOC21	O=C(O)C1C2CCOC21	2-oxabicyclo[3.1.0]hexane-6-carboxylic acid	2-oxabicyclo[3.1.0]hexane-6-carboxylic acid;99418-15-2;SCHEMBL2559109;WWOUNQUZFPEFBG-UHFFFAOYSA-N;ZDA41815;MFCD11858178;AKOS022965780;AS-53998;2-oxabicyclo[3.1.0]hexane-6-carboxylicacid;CS-0051822;EN300-82506;P17384	128.047344	0.1059000000000001	missing	enammol	pluskal_enammol_5002_A12_id
AFFQKOXRJTVUEF-UHFFFAOYSA-N	AFFQKOXRJTVUEF	O=C(O)C1CCCN1Cc1ccc(Cl)cc1	O=C(O)C1CCCN1Cc1ccc(Cl)cc1	1-(4-Chloro-benzyl)-pyrrolidine-2-carboxylic acid	"1-(4-Chloro-benzyl)-pyrrolidine-2-carboxylic acid;1025761-25-4;1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;1-(4-chlorobenzyl)pyrrolidine-2-carboxylic acid;1-(4-chlorobenzyl)proline;(4-Chlorobenzyl)proline;SCHEMBL2032294;BBL009604;MFCD06751850;STK289172;AKOS000125193;AKOS016342231;VS-02106;BB 0242941;CS-0291721;EN300-30420;1-(4-chlorobenzyl)pyrrolidine-2-carboxylicacid;1-(4-Chloro-benzyl)-pyrrolidine-2-carboxylic  acid;Z235353499;1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride;910804-10-3;1359731-74-0;1-(4-chlorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride;""1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride"";DTXSID00678864;STL258204;AKOS005063140;1-(4-chlorobenzyl)proline hydrochloride;CS-0246167;EN300-318334;1-(4-chlorobenzyl)pyrrolidine-2-carboxylic acid HCl;1-(4-chlorobenzyl)pyrrolidine-2-carboxylicacidhydrochloride;1-[(4-Chlorophenyl)methyl]proline--hydrogen chloride (1/1)"	239.071306	2.33429	positive	enammol	pluskal_enammol_5002_A12_id
QPACAUSGIAGIAZ-UHFFFAOYSA-N	QPACAUSGIAGIAZ	O=C(O)C1(Cc2ccccc2Cl)CC1	O=C(O)C1(Cc2ccccc2Cl)CC1	29765-39-7	29765-39-7;1-[(2-chlorophenyl)methyl]cyclopropane-1-carboxylic acid;AKOS015152642;AT27724;CS-0235752;EN300-160629;1-(2-CHLOROBENZYL)CYCLOPROPANE-1-CARBOXYLIC ACID;1-[(2-chlorophenyl)methyl]cyclopropane-1-carboxylicacid;Z1269189446	210.044757	2.692590000000001	missing	enammol	pluskal_enammol_5002_A13_id
TUPDNQMQMIOGHD-UHFFFAOYSA-N	TUPDNQMQMIOGHD	O=C(O)c1cc(-n2ccnn2)cnc1	O=C(O)c1cc(-n2ccnn2)cnc1	1784571-75-0	1784571-75-0;5-(1H-1,2,3-triazol-1-yl)pyridine-3-carboxylic acid;5-(triazol-1-yl)pyridine-3-carboxylic acid;SCHEMBL21816367;5-(triazol-1-yl)nicotinic acid;AKOS024065284;5-(1H-1,2,3-Triazol-1-yl)nicotinic acid;EN300-151298;5-(1H-1,2,3-triazol-1-yl)pyridine-3-carboxylicacid;Z1721260730	190.049075	0.1157799999999998	negative	enammol	pluskal_enammol_5002_A13_id
QMXMIBODMIVZLU-UHFFFAOYSA-N	QMXMIBODMIVZLU	CC1COc2c1cc(C(=O)O)cc2	CC1COc2c1cc(C(=O)O)cc2	3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid	3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;1537587-70-4;SCHEMBL16742117;AKOS022962710;EN300-219410;3-methyl-2,3-dihydro-1-benzofuran-5-carboxylicacid;Z1813127897	178.062994	1.30887	missing	enammol	pluskal_enammol_5002_A13_id
QMWGYGNMRYJPEV-UHFFFAOYSA-N	QMWGYGNMRYJPEV	CC(C)(C)C(=O)Nc1cc(C(=O)O)c(F)cc1	CC(C)(C)C(=O)Nc1cc(C(=O)O)c(F)cc1	5-(2,2-dimethylpropanamido)-2-fluorobenzoic acid	5-(2,2-dimethylpropanamido)-2-fluorobenzoic acid;1178234-49-5;5-(2,2-dimethylpropanoylamino)-2-fluorobenzoic acid;AKOS009272478;CS-0264553;EN300-93186;5-(2,2-dimethylpropanamido)-2-fluorobenzoicacid;Z364321906	239.095772	2.07318	both	enammol	pluskal_enammol_5002_A13_id
SXDVBKGOIYFFMU-UHFFFAOYSA-N	SXDVBKGOIYFFMU	COCc1c(C(=O)O)sc2ccccc12	COCc1c(C(=O)O)sc2ccccc12	3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid	3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid;1094424-69-7;AKOS009159245;CS-0257005;EN300-65798;3-(methoxymethyl)-1-benzothiophene-2-carboxylicacid;Z384974262	222.035065	2.208060000000001	negative	enammol	pluskal_enammol_5002_A13_id
PTARRKAHMJKQLQ-UHFFFAOYSA-N	PTARRKAHMJKQLQ	O=C(O)c1cc(F)c[nH]1	O=C(O)c1cc(F)c[nH]1	4-fluoro-1H-pyrrole-2-carboxylic acid	4-fluoro-1H-pyrrole-2-carboxylic acid;475561-90-1;MFCD18449433;4-Fluoropyrrole-2-carboxylic Acid;C5H4FNO2;SCHEMBL1969273;PTARRKAHMJKQLQ-UHFFFAOYSA-N;DTXSID301285195;4-fluoro-pyrrole-2-carboxylic acid;4-fluoro-1H-pyrrole-2-carboxylicacid;AKOS006372979;SB63432;AS-63348;SY044777;CS-0036563;EN300-177034;W11739;A914755	129.022607	0.7972899999999998	negative	enammol	pluskal_enammol_5002_A13_id
RZRRCPHBUKHOEY-UHFFFAOYSA-N	RZRRCPHBUKHOEY	Cc1ccc(C(N)C(=O)O)cc1	Cc1ccc(C(N)C(=O)O)cc1	13227-01-5	13227-01-5;2-amino-2-(4-methylphenyl)acetic Acid;2-Amino-2-(p-tolyl)acetic acid;DL-4-Methylphenylglycine;amino(4-methylphenyl)acetic acid;Amino-p-tolyl-acetic acid;MFCD00665357;2-AMINO-2-P-TOLYLACETIC ACID;BENZENEACETIC ACID, ALPHA-AMINO-4-METHYL-;4-Methylphenyl glycine;DL-2-(p-Tolyl)glycine;CHEMBL434994;SCHEMBL5300400;2-Amino-2-(p-tolyl)aceticacid;DTXSID70408892;RZRRCPHBUKHOEY-UHFFFAOYSA-N;BBL022170;STK894823;AKOS000188380;AKOS016045332;6L-332S;AB06684;AB32672;AB89438;CS-W006187;HY-W006187;(S)-a-Amino-4-methylbenzeneacetic acid;AC-24598;SY028543;BB 0249655;FT-0630146;EN300-70125;J-507751;F2147-0646;Z317024662	165.078979	0.97	missing	enammol	pluskal_enammol_5002_A13_id
PBTHRDAMTTXZFL-UHFFFAOYSA-N	PBTHRDAMTTXZFL	O=C(O)c1ccc(Cn2ccnc2)cc1	O=C(O)c1ccc(Cn2ccnc2)cc1	4-(1H-imidazol-1-ylmethyl)benzoic acid	4-(1H-imidazol-1-ylmethyl)benzoic acid;94084-75-0;4-(imidazol-1-ylmethyl)benzoic Acid;4-[(1H-imidazol-1-yl)methyl]benzoic acid;4-((1H-Imidazol-1-yl)methyl)benzoic acid;MFCD09736739;CHEMBL160003;SCHEMBL4492287;YSCK0036;PBTHRDAMTTXZFL-UHFFFAOYSA-N;BBL031427;STL259912;AKOS000142557;4-[(1-Imidazolyl)methyl]benzoic Acid;AM806006;SY123043;VS-10490;4-((1H-Imidazol-1-yl)methyl)benzoicacid;4-(1h-imidazole-1-ylmethyl) benzoic acid;CS-0035980;FT-0757942;EN300-37084;F2158-0085;Z240086362	202.074228	1.52018	positive	enammol	pluskal_enammol_5002_A13_id
ZHCPCHSZBGPHCK-UHFFFAOYSA-N	ZHCPCHSZBGPHCK	O=C(O)C1OCCc2ccccc21	O=C(O)C1OCCc2ccccc21	Isochroman-1-carboxylic acid	Isochroman-1-carboxylic acid;13328-85-3;3,4-dihydro-1H-isochromene-1-carboxylic acid;3,4-dihydro-1H-2-benzopyran-1-carboxylic acid;1H-2-Benzopyran-1-carboxylic acid, 3,4-dihydro-;Oprea1_661773;Oprea1_778230;isochromane-1-carboxylic acid;SCHEMBL2720399;DTXSID10390106;ZHCPCHSZBGPHCK-UHFFFAOYSA-N;HMS1703J15;AR3056;MFCD00457636;AKOS000547675;AKOS022473978;BS-13811;3,4-dihydro-1H-isochromene-1-carboxylicacid;CS-0075082;EU-0008492;FT-0710030;EN300-29227;A926542;SR-01000465342;SR-01000465342-1;F0914-7167;Z255149974	178.062994	1.27558	missing	enammol	pluskal_enammol_5002_A14_id
WLGJCAOQGPHLPW-UHFFFAOYSA-N	WLGJCAOQGPHLPW	O=C(O)Cn1ccc(-c2ccccc2)n1	O=C(O)Cn1ccc(-c2ccccc2)n1	(3-phenyl-1H-pyrazol-1-yl)acetic acid	(3-phenyl-1H-pyrazol-1-yl)acetic acid;959574-98-2;2-(3-phenylpyrazol-1-yl)acetic Acid;2-(3-Phenyl-1H-pyrazol-1-yl)acetic acid;MFCD00665957;(3-phenylpyrazol-1-yl)acetic acid;SCHEMBL5206196;DTXSID80371881;STK503388;3-Phenyl-1H-pyrazol-1-ylacetic acid;AKOS005169115;PS-6208;2-(3-Phenyl-1H-pyrazol-1-yl)aceticacid;BB 0237704;CS-0264249;EN300-92459;3-phenyl-1H-pyrazol-1-ylacetic acid, AldrichCPR;F3229-0209;Z1263738354	202.074228	1.25468	both	enammol	pluskal_enammol_5002_A14_id
HGIPIEYZJPULIQ-UHFFFAOYSA-N	HGIPIEYZJPULIQ	CNC(C(=O)O)c1ccccc1	CNC(C(=O)O)c1ccccc1	2-(methylamino)-2-phenylacetic acid	"2-(methylamino)-2-phenylacetic acid;74641-60-4;Benzeneacetic acid, a-(methylamino)-;N-ME-DL-PHG-OH;NSC20895;alpha-phenylsarcosine;n-methylphenylglycine;H-DL-MEPHG-OH;SCHEMBL1712339;a-(Methylamino)benzeneacetic acid;DTXSID60281232;2-methylamino-2-phenylacetic acid;2-(methylamino)-2-phenylaceticacid;MFCD01318769;NSC-20895;NSC132831;AKOS005265258;AB08751;NSC-132831;(METHYLAMINO)(PHENYL)ACETIC ACID;DL-2-(Methylamino)-2-phenylacetic acid;BS-12605;CS-0199227;FT-0634394;EN300-145925;2-(Methylamino)-2-phenylacetic acid (Me-DL-Phg-OH);2-(methylamino)-2-phenylacetic acid hydrochloride;28544-42-5;2-(Methylamino)-2-phenylacetic acid HCl;""2-(methylamino)-2-phenylacetic acid;hydrochloride"";Benzeneacetic acid, alpha-(methylamino)-, hydrochloride (1:1);2-(Methylamino)-2-phenylaceticacidhydrochloride;DTXSID30637969;N-Me-DL-phenylglycine hydrochloride;NSC117412;NSC174213;AKOS008139523;AB88756;AB89425;NSC-117412;NSC-174213;alpha-(Methylamino)benzeneacetic acid HCl;BS-22204;CS-0208126;EN300-67524;F79112;(S)-a-(Methylamino)benzeneacetic acid hydrochloride;(R)-a-(Methylamino)-benzeneacetic acid hydrochloride;Z1259273212;(Methylamino)(phenyl)acetic acid--hydrogen chloride (1/1)"	165.078979	0.9769899999999996	positive	enammol	pluskal_enammol_5002_A14_id
HCSHSDMDFVTYLQ-UHFFFAOYSA-N	HCSHSDMDFVTYLQ	Cc1nn(C)c(C(F)F)c1C(=O)O	Cc1nn(C)c(C(F)F)c1C(=O)O	5-(difluoromethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid	5-(difluoromethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid;1384427-29-5;5-(difluoromethyl)-1,3-dimethylpyrazole-4-carboxylic acid;DTXSID701182151;AKOS026727985;CS-0263929;EN300-90916;Z1259400448;5-(difluoromethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylicacid	190.055384	1.20019	both	enammol	pluskal_enammol_5002_A14_id
TXXXCIFWMSXJDK-UHFFFAOYSA-N	TXXXCIFWMSXJDK	O=C(O)C1CC=CCC1C(=O)N1CCOCC1	O=C(O)C1CC=CCC1C(=O)N1CCOCC1	6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid	6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid;478040-26-5;MFCD01339348;Bionet2_000659;6-(morpholinocarbonyl)-3-cyclohexene-1-carboxylic acid;Oprea1_843439;HMS1365N21;AKOS000132420;AKOS016129658;CS-0235528;EN300-157774;3R-0280;AK-968/37129100;Z90311827;6-(4-morpholinylcarbonyl)-3-cyclohexene-1-carboxylic acid;6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxylicacid	239.115758	0.5122	positive	enammol	pluskal_enammol_5002_A14_id
KURHRJDWCKRYDJ-UHFFFAOYSA-N	KURHRJDWCKRYDJ	Cc1c(C(=O)O)cnn1C1CCOCC1	Cc1c(C(=O)O)cnn1C1CCOCC1	5-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid	5-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid;1424188-16-8;5-METHYL-1-(OXAN-4-YL)PYRAZOLE-4-CARBOXYLIC ACID;5-Methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxylic acid;SCHEMBL22684184;AKOS026728081;CS-0225204;EN300-123109;Z1229993451;5-Methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxylicacid	210.100442	1.1318	positive	enammol	pluskal_enammol_5002_A14_id
ADUZMHIDLNHECM-UHFFFAOYSA-N	ADUZMHIDLNHECM	CC1=NOC(C(=O)O)C1	CC1=NOC(C(=O)O)C1	473700-52-6	473700-52-6;3-methyl-4,5-dihydroisoxazole-5-carboxylic acid;3-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;3-METHYL-4,5-DIHYDRO-5-ISOXAZOLECARBOXYLIC ACID;3-Methyl-4,5-dihydro-isoxazole-5-carboxylic acid;3-Methyl-4,5-dihydro-1,2-oxazole-5-carboxylicacid;MFCD11048467;SCHEMBL5793246;DTXSID00475678;STK506111;AKOS000303345;AKOS016345641;AS-49335;CS-0205702;EN300-92447;H10561;A914907;Z1198309057;3-Methyl-4,5-dihydro-5-isoxazolecarboxylic acid, AldrichCPR	129.042593	0.2357999999999999	missing	enammol	pluskal_enammol_5002_A14_id
LRCSXWYNBZPFIC-UHFFFAOYSA-N	LRCSXWYNBZPFIC	O=C(O)c1nn(-c2ccc(F)cc2)cc1O	O=C(O)c1nn(-c2ccc(F)cc2)cc1O	1-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid	1-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid;1152602-19-1;1-(4-fluorophenyl)-4-hydroxypyrazole-3-carboxylic acid;CWB60219;AKOS005207996;CS-0251193;EN300-53955;F2135-0486;Z381006304;1-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylicacid	222.04407	0.7080699999999998	negative	enammol	pluskal_enammol_5002_A14_id
ADEBTUFPSZKNOA-UHFFFAOYSA-N	ADEBTUFPSZKNOA	Cn1cc(-c2cc(C(=O)O)ccc2)cn1	Cn1cc(-c2cc(C(=O)O)ccc2)cn1	3-(1-methyl-1H-pyrazol-4-yl)benzoic acid	3-(1-methyl-1H-pyrazol-4-yl)benzoic acid;1183147-84-3;3-(1-methylpyrazol-4-yl)benzoic acid;MFCD11932711;3-(1-Methyl-1H-pyraZol-4-yl)-benZoic acid;YSZC3155;SCHEMBL21816369;AKOS008143215;AT30379;3-(1-methyl-1H-pyrazol-4-yl)benzoicacid;CS-0376220;EN300-86294;A1-32635;Z732745054	202.074228	1.3505699999999998	positive	enammol	pluskal_enammol_5002_A15_id
NNXYDJWKJMGXKS-UHFFFAOYSA-N	NNXYDJWKJMGXKS	O=C(O)C1CCC(NC(=O)C2CCCC2)CC1	O=C(O)C1CCC(NC(=O)C2CCCC2)CC1	4-cyclopentaneamidocyclohexane-1-carboxylic acid	4-cyclopentaneamidocyclohexane-1-carboxylic acid;1183933-50-7;4-(Cyclopentanecarboxamido)cyclohexane-1-carboxylic acid;4-(cyclopentanecarbonylamino)cyclohexane-1-carboxylic acid;AKOS010025681;CS-0253456;EN300-64439;Z234897181	239.152144	1.9362	both	enammol	pluskal_enammol_5002_A15_id
XZXPFRVWRDVHKT-UHFFFAOYSA-N	XZXPFRVWRDVHKT	Cn1cc(C(=O)O)c(C2CC2)n1	Cn1cc(C(=O)O)c(C2CC2)n1	3-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylic acid	3-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylic acid;137614-47-2;3-cyclopropyl-1-methylpyrazole-4-carboxylic acid;MFCD04970940;SCHEMBL2900910;XZXPFRVWRDVHKT-UHFFFAOYSA-N;BBL038061;STK347017;AKOS000311151;AT22016;CS-0120513;EN300-92720;3-Cyclopropyl-1-methyl-pyrazole-4-carboxylic acid;3-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylicacid;Z1198165064	166.074228	0.88628	positive	enammol	pluskal_enammol_5002_A15_id
ICNOHADSZLWBAY-UHFFFAOYSA-N	ICNOHADSZLWBAY	CC(C)c1cc(C(=O)O)nn1C(C)(C)C	CC(C)c1cc(C(=O)O)nn1C(C)(C)C	1-tert-butyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid	1-tert-butyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid;1170075-36-1;1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid;SCHEMBL12321735;AKOS023166280;CS-0249240;EN300-42855;AB00998710-01;Z431770806;1-tert-butyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylicacid	210.136828	2.3502800000000006	positive	enammol	pluskal_enammol_5002_A15_id
FWXIDVNYQQPRNY-UHFFFAOYSA-N	FWXIDVNYQQPRNY	CN1CC(CC(=O)O)C1	CN1CC(CC(=O)O)C1	2-(1-methylazetidin-3-yl)acetic acid	"2-(1-methylazetidin-3-yl)acetic acid;1343050-86-1;SCHEMBL3421354;2-(1-methylazetidin-3-yl)aceticacid;AKOS013943355;AB93302;EN300-243518;2-(1-methylazetidin-3-yl)acetic acid hydrochloride;1909337-03-6;""2-(1-methylazetidin-3-yl)acetic acid;hydrochloride"";SCHEMBL18979999;AT11728;EN300-249491;2-(1-methylazetidin-3-yl)aceticacidhydrochloride;2-(1-METHYLAZETIDIN-3-YL)ACETIC ACID HCL;Z2239020739"	129.078979	0.0226999999999998	positive	enammol	pluskal_enammol_5002_A15_id
UGAGZMGJJFSKQM-UHFFFAOYSA-N	UGAGZMGJJFSKQM	O=C(O)C1COc2ccccc2C1	O=C(O)C1COc2ccccc2C1	115822-57-6	"115822-57-6;Chroman-3-carboxylic acid;3-Chromanecarboxylic acid;chromane-3-carboxylic acid;3,4-dihydro-2H-chromene-3-carboxylic acid;2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 3,4-DIHYDRO-;3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;MFCD03783554;3,4-DIHYDRO-2H-BENZOPYRAN-3-CARBOXYLIC ACID;MFCD10696113;MFCD10696120;SDCCGMLS-0066062.P001;Chroman-3-carboxylicacid;SCHEMBL1519231;AMY7825;DTXSID20383680;UGAGZMGJJFSKQM-UHFFFAOYSA-N;HMS1789G05;BCP29984;STL372920;3-Chromanecarboxylic acid, AldrichCPR;AKOS001109888;AKOS016042331;AB15875;AB56516;AB56534;(3R)-CHROMANE-3-CARBOXYLIC ACID;AC-29679;SY004299;SY344169;SY344170;CS-0075942;FT-0615538;EN300-15044;A803489;3,4-Dihydro-2H-benzopyran-3-carboxylic acid, 97%;W-200889;F2147-1735;""3-Chromanecarboxylic acid;3,4-dihydro-2h-chromene-3-carboxylic Acid"""	178.062994	0.80518	missing	enammol	pluskal_enammol_5002_A15_id
QTNNBXQGXZPWOD-UHFFFAOYSA-N	QTNNBXQGXZPWOD	Cc1c(CC(=O)O)c2ccccc2o1	Cc1c(CC(=O)O)c2ccccc2o1	2-(2-methyl-1-benzofuran-3-yl)acetic acid	2-(2-methyl-1-benzofuran-3-yl)acetic acid;99846-06-7;SCHEMBL10366055;(2-methyl-3-benzofuryl)acetic acid;AKOS022701733;2-(2-methyl-1-benzofuran-3-yl)aceticacid;EN300-135063;Z1262521044	190.062994	1.83048	missing	enammol	pluskal_enammol_5002_A15_id
LIZKCXIDMCZIDC-UHFFFAOYSA-N	LIZKCXIDMCZIDC	O=C(O)c1noc(Cc2ccccc2F)n1	O=C(O)c1noc(Cc2ccccc2F)n1	5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid	5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid;1339354-36-7;AKOS012689520;EN300-113089;5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylicacid	222.04407	1.33357	missing	enammol	pluskal_enammol_5002_A15_id
PFQCDHYYSGJDBQ-UHFFFAOYSA-N	PFQCDHYYSGJDBQ	O=C(O)c1csc(-c2c(Cl)cccn2)n1	O=C(O)c1csc(-c2c(Cl)cccn2)n1	2-(3-chloropyridin-2-yl)-1,3-thiazole-4-carboxylic acid	2-(3-chloropyridin-2-yl)-1,3-thiazole-4-carboxylic acid;1427378-95-7;SCHEMBL22792368;DTXSID301221042;AKOS023007701;CS-0225495;EN300-124055;4-Thiazolecarboxylic acid, 2-(3-chloro-2-pyridinyl)-;Z1557450931;2-(3-chloropyridin-2-yl)-1,3-thiazole-4-carboxylicacid	239.976026	2.1219699999999992	positive	enammol	pluskal_enammol_5002_A16_id
UGVCMFJZKJVKMN-UHFFFAOYSA-N	UGVCMFJZKJVKMN	CN(CC(=O)O)C1CC1	CN(CC(=O)O)C1CC1	2-[cyclopropyl(methyl)amino]acetic acid	2-[cyclopropyl(methyl)amino]acetic acid;1094909-72-4;SCHEMBL1513993;2-[cyclopropyl(methyl)amino]aceticacid;AKOS009416402;EN300-56078;F8889-6758;Z409100214	129.078979	0.1651999999999999	positive	enammol	pluskal_enammol_5002_A16_id
GALGGHJFGWMWCN-UHFFFAOYSA-N	GALGGHJFGWMWCN	O=C1Cc2cc(C(=O)O)c(Cl)cc2N1	O=C1Cc2cc(C(=O)O)c(Cl)cc2N1	6-Chloro-2-oxoindoline-5-carboxylic acid	6-Chloro-2-oxoindoline-5-carboxylic acid;1156390-49-6;6-chloro-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid;6-chloro-2-oxo-1,3-dihydroindole-5-carboxylic acid;6-Chloro-2,3-dihydro-2-oxo-1H-indole-5-carboxylic Acid;MFCD12174764;SCHEMBL2720180;AMY26942;AKOS009493140;SB18289;6-Chloro-2-oxoindoline-5-carboxylicacid;BS-13971;SY194759;CS-0132071;EN300-93183;O11572;Z425365102	211.003621	1.04277	negative	enammol	pluskal_enammol_5002_A16_id
DNXVJPKGBWVABF-UHFFFAOYSA-N	DNXVJPKGBWVABF	Cc1c(C(=O)O)ccc(-n2ccnc2)c1	Cc1c(C(=O)O)ccc(-n2ccnc2)c1	4-(1H-imidazol-1-yl)-2-methylbenzoic acid	4-(1H-imidazol-1-yl)-2-methylbenzoic acid;1249328-87-7;4-imidazol-1-yl-2-methylbenzoic acid;SCHEMBL3850436;AKOS011416734;4-(1H-imidazol-1-yl)-2-methylbenzoicacid;EN300-175734;Z959355092	202.074228	1.5794899999999998	both	enammol	pluskal_enammol_5002_A16_id
MHUCACBKXQMSGS-UHFFFAOYSA-N	MHUCACBKXQMSGS	O=C(O)C1CCn2ccnc2C1	O=C(O)C1CCn2ccnc2C1	793646-50-1	793646-50-1;5,6,7,8-Tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;5H,6H,7H,8H-imidazo[1,2-a]pyridine-7-carboxylic acid;SCHEMBL9342154;AKOS022713321;CS-0102330;EN300-114518;Z1216859148;5,6,7,8-Tetrahydroimidazo[1,2-a]pyridine-7-carboxylicacid	166.074228	0.47539	both	enammol	pluskal_enammol_5002_A16_id
QXZHLYGZXSVTGM-UHFFFAOYSA-N	QXZHLYGZXSVTGM	O=C(O)C1(O)Cc2ccccc2C1	O=C(O)C1(O)Cc2ccccc2C1	2-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid	2-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid;13193-24-3;2-HYDROXY-1,3-DIHYDROINDENE-2-CARBOXYLIC ACID;SCHEMBL10999638;AKOS005362713;CS-0262484;EN300-82840;2-hydroxy-2,3-dihydro-1H-indene-2-carboxylicacid;Z788000920	178.062994	0.49148	negative	enammol	pluskal_enammol_5002_A16_id
IIKGZUBMDQYFBQ-UHFFFAOYSA-N	IIKGZUBMDQYFBQ	O=C(O)c1cc2c(cc1)C1CCC2O1	O=C(O)c1cc2c(cc1)C1CCC2O1	EN300-7425765	EN300-7425765;11-oxatricyclo[6.2.1.0,2,7]undeca-2,4,6-triene-4-carboxylic acid	190.062994	2.1268700000000003	missing	enammol	pluskal_enammol_5002_A16_id
LMPBFXBZBGSBLT-UHFFFAOYSA-N	LMPBFXBZBGSBLT	O=C(O)c1nn(-c2ccccc2F)cc1O	O=C(O)c1nn(-c2ccccc2F)cc1O	1-(2-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid	1-(2-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid;1152602-04-4;1-(2-fluorophenyl)-4-hydroxypyrazole-3-carboxylic acid;SCHEMBL6231771;CWB60204;AKOS008121447;CS-0252286;EN300-59679;Z381006290;1-(2-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylicacid	222.04407	0.7080699999999998	negative	enammol	pluskal_enammol_5002_A16_id
MMRRNHQDDPKVFA-UHFFFAOYSA-N	MMRRNHQDDPKVFA	Cc1cc(C(=O)O)c(C)n1-c1nccs1	Cc1cc(C(=O)O)c(C)n1-c1nccs1	2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylic acid	2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylic acid;953902-12-0;2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;AKOS000141071;CS-0246113;EN300-31756;Z239549286;2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylicacid	222.046299	1.8947	positive	enammol	pluskal_enammol_5002_A17_id
LRWMSVCCLRUPDR-UHFFFAOYSA-N	LRWMSVCCLRUPDR	O=C(O)c1c(-c2cc(Cl)c(F)cc2)[nH]nc1	O=C(O)c1c(-c2cc(Cl)c(F)cc2)[nH]nc1	3-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxylic acid	3-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxylic acid;1152540-21-0;5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxylic acid;C10H6ClFN2O2;SCHEMBL23294452;CWB54021;AKOS009248354;EN300-101192;Z362114778;3-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxylicacid	240.010183	2.132669999999999	both	enammol	pluskal_enammol_5002_A17_id
WZSPRJATXFKXHP-UHFFFAOYSA-N	WZSPRJATXFKXHP	Cc1c(C(=O)O)sc(C2CCCC2)n1	Cc1c(C(=O)O)sc(C2CCCC2)n1	2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxylic acid	2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxylic acid;472805-45-1;SCHEMBL18114152;AKOS008143772;CS-0264746;EN300-94327;2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxylicacid;Z608405334	211.0667	2.6431900000000006	positive	enammol	pluskal_enammol_5002_A17_id
BHLFDODDOGJUGN-UHFFFAOYSA-N	BHLFDODDOGJUGN	Cc1ccccc1-c1n[nH]c(C(=O)O)c1	Cc1ccccc1-c1n[nH]c(C(=O)O)c1	3-(2-methylphenyl)-1H-pyrazole-5-carboxylic acid	3-(2-methylphenyl)-1H-pyrazole-5-carboxylic acid;1140528-29-5;890621-41-7;5-o-Tolyl-2H-pyrazole-3-carboxylic acid;3-(o-tolyl)-1H-pyrazole-5-carboxylic acid;3-(2-methylphenyl)pyrazole-5-carboxylic acid;1H-Pyrazole-5-carboxylicacid, 3-(2-methylphenyl)-;5-(2-Methylphenyl)-1H-pyrazole-3-carboxylic acid;DTXSID30398548;BBL008322;MFCD05170020;STK392471;AKOS000265794;SB75057;AM804504;VS-01884;3-(o-tolyl)-1H-pyrazole-5-carboxylicacid;BB 0219064;CS-0037353;EN300-41498;F3250-0742	202.074228	1.59388	both	enammol	pluskal_enammol_5002_A17_id
DPNNXOQSGRYEAJ-UHFFFAOYSA-N	DPNNXOQSGRYEAJ	Cc1nccc(CCC(=O)O)n1	Cc1nccc(CCC(=O)O)n1	3-(2-methylpyrimidin-4-yl)propanoic acid	3-(2-methylpyrimidin-4-yl)propanoic acid;933739-35-6;3-(2-methylpyrimidin-4-yl)propanoicacid;CS-0238575;EN300-197747	166.074228	0.6927999999999999	positive	enammol	pluskal_enammol_5002_A17_id
ATUWXXVBEAYCSQ-UHFFFAOYSA-N	ATUWXXVBEAYCSQ	NC1(C(=O)O)CCOC1	NC1(C(=O)O)CCOC1	3-Aminotetrahydrofuran-3-carboxylic acid	3-Aminotetrahydrofuran-3-carboxylic acid;125218-55-5;3-aminooxolane-3-carboxylic acid;MFCD08460976;3-FURANCARBOXYLIC ACID, 3-AMINOTETRAHYDRO-;3-Aminotetrahydro-3-furancarboxylic acid;MFCD08461713;SCHEMBL185263;3-Aminotetrahydro-3-furoicacid;DTXSID20337608;114715-53-6;AKOS012640164;3-Aminotetrahydrofuran-3-carboxylicacid;AM91458;PB18879;3-Amino-3-tetrahydrofurancarboxylic acid;3-amino-tetrahydrofuran-3-carboxylic acid;AS-36241;SY039342;SY269255;3-Aminotetrahydro-3-furancarboxylic acid #;CS-0003965;FT-0654616;EN300-75038;W-205215;F8887-3939;Z1124555363	131.058243	-0.8112000000000004	missing	enammol	pluskal_enammol_5002_A17_id
VXXPDVSKXQEYHP-VIFPVBQESA-N	VXXPDVSKXQEYHP	O=C(O)C1Cc2ccccc2CO1	O=C(O)[C@@H]1Cc2ccccc2CO1	(3S)-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid	(3S)-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid;156468-91-6;(3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid;EN300-309213;(3S)-3,4-dihydro-1H-2-benzopyran-3-carboxylicacid	178.062994	1.10308	missing	enammol	pluskal_enammol_5002_A17_id
SZCPPUMVONVANF-UHFFFAOYSA-N	SZCPPUMVONVANF	CC1=C(C(=O)O)Cc2ccccc2O1	CC1=C(C(=O)O)Cc2ccccc2O1	2-methyl-4H-chromene-3-carboxylic acid	2-methyl-4H-chromene-3-carboxylic acid;1354953-33-5;AKOS026727170;2-methyl-4H-chromene-3-carboxylicacid;CS-0264024;EN300-91445;Z1262253760	190.062994	1.46298	missing	enammol	pluskal_enammol_5002_A17_id
GFRLHYDLHJNYMU-UHFFFAOYSA-N	GFRLHYDLHJNYMU	O=C(O)C1(c2ccccc2Cl)CCOCC1	O=C(O)C1(c2ccccc2Cl)CCOCC1	4-(2-chlorophenyl)oxane-4-carboxylic acid	4-(2-chlorophenyl)oxane-4-carboxylic acid;1250507-53-9;4-(2-Chlorophenyl)tetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL21826527;AKOS008151498;KS-7828;CS-0259013;EN300-72054;4-(2-Chlorophenyl)tetrahydro-2H-pyran-4-carboxylicacid;Z858031338	240.055322	2.4180900000000003	positive	enammol	pluskal_enammol_5002_A18_id
AIJMJWLEFKZSRF-UHFFFAOYSA-N	AIJMJWLEFKZSRF	Cc1nc(C)c2c(C)c(C(=O)O)sc2n1	Cc1nc(C)c2c(C)c(C(=O)O)sc2n1	trimethylthieno[2,3-d]pyrimidine-6-carboxylic acid	trimethylthieno[2,3-d]pyrimidine-6-carboxylic acid;930395-79-2;2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxylic acid;AKOS000117923;CS-0244281;EN300-27470;trimethylthieno[2,3-d]pyrimidine-6-carboxylicacid;Z235344291	222.046299	1.6675	positive	enammol	pluskal_enammol_5002_A18_id
XKGRXBQGCQJOHQ-UHFFFAOYSA-N	XKGRXBQGCQJOHQ	O=C(O)CCn1cnc2ccccc21	O=C(O)CCn1cnc2ccccc21	14840-18-7	14840-18-7;3-(1H-benzimidazol-1-yl)propanoic acid;3-Benzoimidazol-1-yl-propionic acid;3-(1H-Benzo[d]imidazol-1-yl)propanoic acid;1H-Benzimidazole-1-propanoic acid;3-(benzimidazol-1-yl)propanoic acid;1-Benzimidazolepropionic acid;3-(1H-1,3-benzodiazol-1-yl)propanoic acid;EC-000.1976;SCHEMBL838860;CHEMBL3133889;DTXSID10353690;HMS1616M05;3-benzoimidazol-1-yl-propanoic acid;BBL007714;MFCD00817167;STK386170;AKOS000271449;3-(benzoimidazole-1-yl)Propanoic acid;FS-1846;1H-1,3-Benzimidazole-1-propanoic acid;3-(benzoimidazole-1-yl)-propionic acid;3-BENZOIMIDAZOL-1-YL-PROPIONICACID;3-(1H-Benzo[d]imidazol-1-yl)propanoicacid;BB 0219045;CS-0030379;FT-0637146;EN300-14584;A884360;AQ-086/11638134;3-(1H-Benzimidazol-1-yl)propanoic acid, AldrichCPR;Q27460091;F1216-0019;EXB	190.074228	1.08258	both	enammol	pluskal_enammol_5002_A18_id
HJBBRHYDVCVOEF-UHFFFAOYSA-N	HJBBRHYDVCVOEF	O=C(O)c1ccccc1OC1CC1	O=C(O)c1ccccc1OC1CC1	2-CYCLOPROPOXYBENZOIC ACID	2-CYCLOPROPOXYBENZOIC ACID;1243374-60-8;2-cyclopropyloxybenzoic acid;2-Cyclopropoxy-benzoic acid-;2-CYCLOPROPOXYBENZOICACID;SCHEMBL20561976;AKOS023798241;MB26448;FT-0756343;EN300-212118;Z1255375233	178.062994	1.40888	positive	enammol	pluskal_enammol_5002_A18_id
LWXNHFZBFJMHGU-UHFFFAOYSA-N	LWXNHFZBFJMHGU	O=C(O)c1n[nH]c2c1CCCC2	O=C(O)c1n[nH]c2c1CCCC2	4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid	4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid;6076-13-7;714255-28-4;4,5,6,7-Tetrahydro-2H-indazole-3-carboxylic acid;MFCD02939914;CHEMBL338405;4,5,6,7-Tetrahydro-2H-indazole-3-carboxylicacid;4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid;MLS000074645;ChemDiv2_003320;EC-000.1365;Oprea1_089683;1H-Indazole-3-carboxylic acid, 4,5,6,7-tetrahydro-;2H-Indazole-3-carboxylic acid, 4,5,6,7-tetrahydro-;SCHEMBL1808017;AMY6468;DTXSID00349466;HMS1378G20;HMS2188P17;BDBM50132142;MFCD05731957;STK391766;AKOS000271448;AKOS005350674;BS-3906;EG-0015;SB75066;AC-22874;PD181934;SMR000012294;SY079238;4,5,6,7-Tetrahydroindazol-3-carbonsaure;BB 0219044;CS-0071684;CS-0369096;EU-0066595;FT-0645541;FT-0692366;EN300-33435;F14516;AB00410421-04;A832874;SR-01000597147;4,5,6,7-tetrahydro-1 h-indazole-3-carboxylic acid;SR-01000597147-1;F0917-7549;F1907-0089;Z359419742;4,5,6,7-Tetrahydro-2H-indazole-3-carboxylic acid, AldrichCPR;4,5,6,7-TETRAHYDRO-2H-INDAZOLE-3-CARBOXYLIC ACID 95%;M2K	166.074228	0.8225699999999998	both	enammol	pluskal_enammol_5002_A18_id
MJUSVNLNPPZGSP-UHFFFAOYSA-N	MJUSVNLNPPZGSP	O=C(O)Cn1nc2CCCCCn2c1=O	O=C(O)Cn1nc2CCCCCn2c1=O	2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetic acid	2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetic acid;950114-53-1;2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetic acid;(3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl)acetic acid;AKOS009152551;CS-0244886;EN300-29617;Z235352019;2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}aceticacid	211.095691	0.7009799999999999	both	enammol	pluskal_enammol_5002_A18_id
VGBAYGFELCUXBS-UHFFFAOYSA-N	VGBAYGFELCUXBS	O=C(O)C1COCCO1	O=C(O)C1COCCO1	1,4-dioxane-2-carboxylic Acid	1,4-dioxane-2-carboxylic Acid;89364-41-0;[1,4]dioxane-2-carboxylic acid;MFCD06260725;1,4-Dioxane-2-carboxylicacid;MFCD26954725;MFCD26954726;dioxane carboxylic;NoName_610;SCHEMBL1357465;DTXSID00901487;DTXSID50411768;VGBAYGFELCUXBS-UHFFFAOYSA-N;AKOS003589016;AB89943;SB34504;SB34765;NCGC00336196-01;BS-13063;SY036334;SY047279;SY168539;BB 0262248;CS-0067955;FT-0650870;EN300-36158;F16389;AB01329833-02;A853225;F8881-7210;Z362763682	132.042259	-0.5136000000000001	missing	enammol	pluskal_enammol_5002_A18_id
YHBOCRFSDHSZIX-UHFFFAOYSA-N	YHBOCRFSDHSZIX	Cc1ccccc1-n1cc(C(=O)O)cn1	Cc1ccccc1-n1cc(C(=O)O)cn1	1-(O-tolyl)-1H-pyrazole-4-carboxylic acid	1-(O-tolyl)-1H-pyrazole-4-carboxylic acid;75815-76-8;1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid;1-(2-methylphenyl)pyrazole-4-carboxylic acid;1-(o-tolyl)pyrazole-4-carboxylic acid;1-(O-tolyl)-1H-pyrazole-4-carboxylicacid;SCHEMBL11480162;DTXSID30633224;AKOS000168877;CS-0260440;EN300-75205;Z317041834	202.074228	1.57949	positive	enammol	pluskal_enammol_5002_A18_id
HTKSVNDNSSNKPA-UHFFFAOYSA-N	HTKSVNDNSSNKPA	O=C(O)C1CCc2ncncc2C1	O=C(O)C1CCc2ncncc2C1	5,6,7,8-tetrahydroquinazoline-6-carboxylic acid	5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;1369096-46-7;AKOS019067467;EN300-253302;5,6,7,8-tetrahydroquinazoline-6-carboxylicacid;Z1416187972	178.074228	0.5566800000000001	both	enammol	pluskal_enammol_5002_A19_id
FGTABQOMCYBWRY-UHFFFAOYSA-N	FGTABQOMCYBWRY	Cn1c(CC(=O)O)nc2ccccc21	Cn1c(CC(=O)O)nc2ccccc21	2219-13-8	2219-13-8;(1-methyl-1H-benzimidazol-2-yl)acetic acid;2-(1-methylbenzimidazol-2-yl)acetic acid;1H-Benzimidazole-2-aceticacid, 1-methyl-;SCHEMBL17933571;DTXSID10653162;STL301927;AKOS010522874;EN300-150635;2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetic acid;lithium(1+) 2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetate	190.074228	0.7172699999999999	missing	enammol	pluskal_enammol_5002_A19_id
OMVBWGOVOFYKNC-UHFFFAOYSA-N	OMVBWGOVOFYKNC	Cc1ccc(-c2nc(C(=O)O)cs2)n1C	Cc1ccc(-c2nc(C(=O)O)cs2)n1C	2-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylic acid	2-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylic acid;1423026-00-9;2-(1,5-DIMETHYLPYRROL-2-YL)-1,3-THIAZOLE-4-CARBOXYLIC ACID;AKOS026729420;CS-0223425;EN300-115238;Z1483132824;2-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylicacid	222.046299	1.66578	positive	enammol	pluskal_enammol_5002_A19_id
OGTDVGFYHUKTDO-UHFFFAOYSA-N	OGTDVGFYHUKTDO	CN(C)C(C)(C(=O)O)c1ccc(F)cc1	CN(C)C(C)(C(=O)O)c1ccc(F)cc1	2-(dimethylamino)-2-(4-fluorophenyl)propanoic acid	2-(dimethylamino)-2-(4-fluorophenyl)propanoic acid;1157487-56-3;AKOS009984874;NS-02368;EN300-69098;2-(dimethylamino)-2-(4-fluorophenyl)propanoicacid;Z448002762	211.100857	1.63239	positive	enammol	pluskal_enammol_5002_A19_id
YZVUFQFNZWNCPZ-UHFFFAOYSA-N	YZVUFQFNZWNCPZ	O=C(O)C1(c2ccc(Cl)cc2)CCOCC1	O=C(O)C1(c2ccc(Cl)cc2)CCOCC1	3648-57-5	3648-57-5;4-(4-chlorophenyl)oxane-4-carboxylic acid;4-(4-Chloro-phenyl)-tetrahydro-pyran-4-carboxylic acid;4-(4-chlorophenyl)tetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL1625869;4-(4-chlorophenyl)-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID;DTXSID60587948;YZVUFQFNZWNCPZ-UHFFFAOYSA-N;2H-PYRAN-4-CARBOXYLIC ACID,4-(4-CHLOROPHENYL)TETRAHYDRO;MFCD08690191;STK523522;AKOS000111862;AB48341;KS-7789;NCGC00337130-01;BB 0259216;CS-0216671;EN300-54222;A50551;AB01331109-02;4-(4-chlorophenyl)tetrahydropyran-4-carboxylic acid;4-(4-chlorophenyl)tetrahydro-2H-pyran-4-carboxylicacid;Z361883574	240.055322	2.4180900000000003	both	enammol	pluskal_enammol_5002_A19_id
PSMIHCDKMNXTAY-UHFFFAOYSA-N	PSMIHCDKMNXTAY	O=C(O)c1cc(=O)[nH]nc1	O=C(O)c1cc(=O)[nH]nc1	867130-58-3	"867130-58-3;6-OXO-1,6-DIHYDROPYRIDAZINE-4-CARBOXYLIC ACID;6-oxo-1,6-dihydropyridazine-4-carboxylicacid;3-Oxo-2,3-dihydropyridazine-5-carboxylic acid;6-oxo-1H-pyridazine-4-carboxylic acid;6-Hydroxypyridazine-4-carboxylic acid;MFCD08437486;4-Pyridazinecarboxylicacid, 1,6-dihydro-6-oxo-;3-Oxo-2,3-dihydropyridazine-5-carboxylicacid;6-Oxo-1,6-dihydro-pyridazine-4-carboxylic acid;SCHEMBL2805091;DTXSID10495120;PSMIHCDKMNXTAY-UHFFFAOYSA-N;BCP03769;AKOS006290103;CS-W022517;GS-4264;SB39186;AC-23853;SY111927;AM20080848;FT-0649234;FT-0695913;6-Oxo-1,6-dihydro-4-pyridazinecarboxylic acid;A23342;EN300-159634;4-Pyridazinecarboxylic acid, 1,6-dihydro-6-oxo-;J-512998;Z1198177386;""3-oxo-2,3-dihydropyridazine-5-carboxylic acid;1,6-dihydro-6-oxo-4-pyridazinecarboxylic acid"""	140.022192	0.3132799999999999	negative	enammol	pluskal_enammol_5002_A19_id
GWQKXBKREDPLAS-UHFFFAOYSA-N	GWQKXBKREDPLAS	O=C(O)c1nn2CCCCc2c1	O=C(O)c1nn2CCCCc2c1	4,5,6,7-Tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid	4,5,6,7-Tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid;307313-03-7;4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-2-carboxylic acid;Pyrazolo[1,5-a]pyridine-2-carboxylic acid, 4,5,6,7-tetrahydro-;MFCD09056814;SCHEMBL1423651;DTXSID50620479;GWQKXBKREDPLAS-UHFFFAOYSA-N;AMY21443;AKOS000265837;Pyrazolo[1,5-a]pyridine-2-carboxylic acid, 4,5,6,7-tetrahydro- (9CI);AS-5725;CS-W022044;SY083335;A5619;BB 0256699;FT-0649804;EN300-234780;J-514056;F2199-0086;Z1198184803	166.074228	0.8081799999999997	positive	enammol	pluskal_enammol_5002_A19_id
KNZSTODBZIFZMA-UHFFFAOYSA-N	KNZSTODBZIFZMA	CNc1nc2ccccc2c(C(=O)O)c1	CNc1nc2ccccc2c(C(=O)O)c1	2-(methylamino)quinoline-4-carboxylic acid	2-(methylamino)quinoline-4-carboxylic acid;933728-83-7;AKOS008125639;2-(methylamino)quinoline-4-carboxylicacid;CS-0261430;EN300-78472;Z382818166	202.074228	1.11096	positive	enammol	pluskal_enammol_5002_A19_id
LKEOFDAOEVNGFL-UHFFFAOYSA-N	LKEOFDAOEVNGFL	O=C(O)c1nn2CC3(CC3)Cc2c1	O=C(O)c1nn2CC3(CC3)Cc2c1	2287271-02-5	2287271-02-5;4'H,6'H-Spiro[cyclopropane-1,5'-pyrrolo[1,2-b]pyrazole]-2'-carboxylic acid;spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,1'-cyclopropane]-2-carboxylic acid;EN300-6743045;Z3490575461;4',6'-dihydrospiro[cyclopropane-1,5'-pyrrolo[1,2-b]pyrazole]-2'-carboxylic acid	178.074228	0.8081799999999997	positive	enammol	pluskal_enammol_5002_A20_id
VZKGIBUJPUJLNV-UHFFFAOYSA-N	VZKGIBUJPUJLNV	N#Cc1ccccc1N1CC(C(=O)O)C1	N#Cc1ccccc1N1CC(C(=O)O)C1	1-(2-Cyanophenyl)azetidine-3-carboxylic acid	1-(2-Cyanophenyl)azetidine-3-carboxylic acid;1260874-83-6;DTXSID70734744;MFCD11037391;AKOS013580861;SB50825;BS-20079;1-(2-Cyanophenyl)azetidine-3-carboxylicacid;EN300-248306;3-Azetidinecarboxylic acid, 1-(2-cyanophenyl)-;Z1217192351	202.074228	0.6437600000000001	negative	enammol	pluskal_enammol_5002_A20_id
QNOVAEWJQCXCEE-BDAKNGLRSA-N	QNOVAEWJQCXCEE	O=C(O)C1CCCCC1N1CCCC1=O	O=C(O)[C@@H]1CCCC[C@@H]1N1CCCC1=O	1969287-97-5	1969287-97-5;Rac-(1R,2S)-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;(1R,2S)-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;rac-(1R,2S)-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid, cis;AKOS034813921;EN300-298589;Z2506842516;Rac-(1R,2S)-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylicacid	211.120843	1.2522	positive	enammol	pluskal_enammol_5002_A20_id
KPWHLUYPAQJXFJ-UHFFFAOYSA-N	KPWHLUYPAQJXFJ	CC(C(=O)O)n1cnc2ccccc21	CC(C(=O)O)n1cnc2ccccc21	2-(1H-benzimidazol-1-yl)propanoic acid	"2-(1H-benzimidazol-1-yl)propanoic acid;157198-79-3;2-(benzimidazol-1-yl)propanoic acid;2-Benzoimidazol-1-yl-propionic acid;2-(1H-1,3-benzodiazol-1-yl)propanoic acid;ChemDiv2_002979;EC-000.1372;1H-Benzimidazole-1-acetic acid, alpha-methyl-;Oprea1_647829;Oprea1_710774;SCHEMBL1147353;DTXSID70390066;HMS1377H09;HMS3447I18;2-Benzoimidazol-1-ylpropanoic acid;MFCD02283281;STK726986;AKOS000139619;AKOS016040970;CCG-142820;NCGC00333488-01;LS-03760;2-(1H-benzo[d]imidazol-1-yl)propanoic acid;BB 0219675;CS-0208456;FT-0653876;EN300-35798;AB01146039-03;Z57841909;2-(1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride;1095080-29-7;2-BENZOIMIDAZOL-1-YL-PROPIONIC ACID HYDROCHLORIDE;2-(1H-Benzimidazol-1-yl)propanoic acid hydrochloride;IFLAB-BB F1670-0186;""2-(benzimidazol-1-yl)propanoic acid;hydrochloride"";VTB08029;MFCD08144050;AKOS005175612;BS-37114;EN300-114446;2-(benzimidazol-1-yl)propanoic acid hydrochloride;A809821;F1670-0186;2-(1H-Benzimidazol-1-yl)propanoic acid hydrochloride, AldrichCPR"	190.074228	1.25348	both	enammol	pluskal_enammol_5002_A20_id
FJXSPBNOXLSQOW-UHFFFAOYSA-N	FJXSPBNOXLSQOW	CC(C)c1c(C(=O)O)c(C(F)(F)F)co1	CC(C)c1c(C(=O)O)c(C(F)(F)F)co1	2-(propan-2-yl)-4-(trifluoromethyl)furan-3-carboxylic acid	2-(propan-2-yl)-4-(trifluoromethyl)furan-3-carboxylic acid;2091455-01-3;2-propan-2-yl-4-(trifluoromethyl)furan-3-carboxylic acid;AKOS034185829;EN300-370001;Z2756506706;2-(propan-2-yl)-4-(trifluoromethyl)furan-3-carboxylicacid	222.050379	2.955870000000001	negative	enammol	pluskal_enammol_5002_A20_id
GLHLANDNHFLRCK-IUCAKERBSA-N	GLHLANDNHFLRCK	CN1CCN(C(=O)C2C(C(=O)O)C2(C)C)CC1	CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1	(1R,3R)-2,2-dimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid	(1R,3R)-2,2-dimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid;1820575-55-0;EN300-193124;EN300-6486644;rac-(1R,3R)-2,2-dimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid;1807941-60-1	240.147392	0.1172000000000006	positive	enammol	pluskal_enammol_5002_A20_id
QZXMUJXWSSSIBH-UHFFFAOYSA-N	QZXMUJXWSSSIBH	O=C(O)c1ncc2CCCCn21	O=C(O)c1ncc2CCCCn21	1378470-59-7	1378470-59-7;5H,6H,7H,8H-imidazo[1,5-a]pyridine-3-carboxylic acid;5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxylic acid;AKOS022907161;EN300-335916;5H,6H,7H,8H-imidazo[1,5-a]pyridine-3-carboxylicacid;F2185-0630;Z1258976728	166.074228	0.8081799999999999	missing	enammol	pluskal_enammol_5002_A20_id
JKDACPUPAMICIA-UHFFFAOYSA-N	JKDACPUPAMICIA	O=C(O)c1cnc[nH]c1=O	O=C(O)c1cnc[nH]c1=O	4-Hydroxypyrimidine-5-carboxylic acid	4-Hydroxypyrimidine-5-carboxylic acid;65754-04-3;6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXYLIC ACID;6-oxo-1H-pyrimidine-5-carboxylic acid;4-oxo-1,4-dihydropyrimidine-5-carboxylic acid;6-Oxo-1,6-dihydro-pyrimidine-5-carboxylic acid;MFCD08692965;6-Oxo-1,6-dihydro-5-pyrimidinecarboxylic acid;5-Pyrimidinecarboxylic acid, 1,4-dihydro-4-oxo-;4-Oxo-3,4-dihydro-5-pyrimidinecarboxylic Acid;SCHEMBL798220;DTXSID80568830;JKDACPUPAMICIA-UHFFFAOYSA-N;HMS3435F02;AM9779;FD7408;STL183353;4-hydroxy-5-pyrimidinecarboxylic acid;AKOS000277087;AKOS001773964;AKOS024015495;4-hydroxy-5-pyrimidine carboxylic acid;4-Hydroxy-pyrimidine-5-carboxylic acid;BS-3792;CS-W022518;SB57835;AC-25289;SY009650;BB 0238899;BB 0255265;FT-0741374;EN300-93528;1,6-Dihydro-6-oxo-5-pyrimidinecarboxylic acid;3,4-Dihydro-4-oxopyrimidine-5-carboxylic acid;A835220;J-515533;6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXYLICACID;F2199-0023;Z1350606493;1420685-43-3	140.022192	0.3132799999999998	negative	enammol	pluskal_enammol_5002_A20_id
FVKZQLNLKVIBIB-UHFFFAOYSA-N	FVKZQLNLKVIBIB	Cn1nc(C(=O)O)cc1C1CC1	Cn1nc(C(=O)O)cc1C1CC1	5-cyclopropyl-1-methyl-1h-pyrazole-3-carboxylic acid	5-cyclopropyl-1-methyl-1h-pyrazole-3-carboxylic acid;1177291-38-1;5-cyclopropyl-1-methylpyrazole-3-carboxylic acid;5-Cyclopropyl-1-methyl-pyrazole-3-carboxylic acid;MFCD09965808;SCHEMBL10203516;CXB29138;BBL104362;STL415091;AKOS005264409;AT10947;MS-20009;FT-0741166;EN300-87279;5-cyclopropyl-1-methyl-1h-pyrazole-3-carboxylicacid;F2169-0650;Z970076878	166.074228	0.8862799999999997	positive	enammol	pluskal_enammol_5002_A21_id
UJCGYTCAMOHYCG-UHFFFAOYSA-N	UJCGYTCAMOHYCG	Cn1cncc1CC(=O)O	Cn1cncc1CC(=O)O	4200-48-0	"4200-48-0;2-(1-methyl-1H-imidazol-5-yl)acetic acid;2-(3-methylimidazol-4-yl)acetic acid;Pi-Methylimidazoleacetic acid;1-Methyl-5-imidazoleacetic acid;Pros-methylimidazoleacetic acid;1H-Imidazole-5-acetic acid, 1-methyl-;1-methyl-Imidazole-5-acetic acid;P-Miaa;(3-Methyl-3H-imidazol-4-yl)-acetic acid;SCHEMBL874048;1-methylimidazole-5-acetic acid;CHEBI:70966;DTXSID00194812;AKOS006314693;(1-methyl-1H-imidazol-5-yl)acetic acid;2-(1-methyl-1H-imidazol-5-yl)aceticacid;HY-113274;CS-0059485;J-501222;Q27139219;2-(1-methyl-1H-imidazol-5-yl)acetic acid hydrochloride;1071661-55-6;Pi-Methylimidazoleacetic acid (hydrochloride);""2-(3-methylimidazol-4-yl)acetic acid;hydrochloride"";SCHEMBL6775586;AKOS026727968;AT15592;HY-113274A;MS-22947;CS-0103730;EN300-152418;2-(1-methyl-1H-imidazol-5-yl)aceticacidhydrochloride;2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACID HCL;Z1741785912"	140.058577	-0.0075100000000001	positive	enammol	pluskal_enammol_5002_A21_id
KBNZNCLASYOMOT-UHFFFAOYSA-N	KBNZNCLASYOMOT	CCn1nc(C)c(C(=O)O)c1C(F)(F)F	CCn1nc(C)c(C(=O)O)c1C(F)(F)F	1-ethyl-3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-ethyl-3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1384427-70-6;1-ethyl-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;AKOS026727898;CS-0263927;EN300-90906;Z1259400310;1-ethyl-3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	222.061612	1.76429	missing	enammol	pluskal_enammol_5002_A21_id
DXUFAVXSLCWJIL-UHFFFAOYSA-N	DXUFAVXSLCWJIL	O=C(O)Cc1cc(Cl)cc2c1OCC2	O=C(O)Cc1cc(Cl)cc2c1OCC2	2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)acetic acid	2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)acetic acid;1461715-07-0;AKOS023814914;EN300-134365;2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)aceticacid;Z1650037844	212.024022	1.33017	missing	enammol	pluskal_enammol_5002_A21_id
DJWJPHYFDDXSJT-UHFFFAOYSA-N	DJWJPHYFDDXSJT	Nc1ncc2CCCc2c1C(=O)O	Nc1ncc2CCCc2c1C(=O)O	93587-44-1	"93587-44-1;6,7-Dihydro-3-amino-5H-2-pyrindine-4-carboxylic acid;3-Amino-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid;BRN 4312169;5H-2-Pyrindine-4-carboxylic acid, 6,7-dihydro-3-amino-;3-amino-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylic acid;EN300-219947;3-amino-4-carboxy-5,6-dihydro-7h-2-pyrindine;3-Amino-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylicacid;3-amino-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid hydrobromide;1820705-02-9;""3-amino-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylic acid;hydrobromide"";EN300-225660;Z2218555744;3-amino-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylicacidhydrobromide"	178.074228	0.3059599999999999	both	enammol	pluskal_enammol_5002_A21_id
FRIGZZQSGCLHTR-UHFFFAOYSA-N	FRIGZZQSGCLHTR	Cn1cc(-c2ccccc2)nc1C(=O)O	Cn1cc(-c2ccccc2)nc1C(=O)O	1-methyl-4-phenyl-1H-Imidazole-2-carboxylic acid	1-methyl-4-phenyl-1H-Imidazole-2-carboxylic acid;1225884-44-5;1-methyl-4-phenylimidazole-2-carboxylic acid;EN300-250087;1-methyl-4-phenyl-1H-Imidazole-2-carboxylicacid;lithium(1+) 1-methyl-4-phenyl-1H-imidazole-2-carboxylate	202.074228	1.35057	positive	enammol	pluskal_enammol_5002_A21_id
HMKZTNDNIPVLQW-UHFFFAOYSA-N	HMKZTNDNIPVLQW	O=C(O)C1(Cc2ccccc2)CCC1	O=C(O)C1(Cc2ccccc2)CCC1	1-Benzylcyclobutanecarboxylic acid	1-Benzylcyclobutanecarboxylic acid;114672-02-5;1-benzylcyclobutane-1-carboxylic acid;1-(Phenylmethyl)cyclobutanecarboxylic acid;1-Benzylcyclobutanecarboxylicacid;Cyclobutanecarboxylic acid, 1-(phenylmethyl)-;SCHEMBL3716772;DTXSID10576645;HMKZTNDNIPVLQW-UHFFFAOYSA-N;1-benzyl-cyclobutanecarboxylic acid;MFCD11848869;AKOS014313818;AB91147;1-Phenvlmethylcyclobutanecarboxylic Acid;1-Phenylmethylcyclobutanecarboxylic Acid;1-(Phenylmethyl)-cyclobutanecarboxylicacid;AS-37513;CS-0308049;FT-0724645;EN300-106141;A894164;Z1255396166	190.09938	2.429290000000001	missing	enammol	pluskal_enammol_5002_A21_id
HHQCAVRWIBNDLH-UHFFFAOYSA-N	HHQCAVRWIBNDLH	CCN1CCC(N2CCC(C(=O)O)CC2)CC1	CCN1CCC(N2CCC(C(=O)O)CC2)CC1	1493241-52-3	1493241-52-3;1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylic acid;SCHEMBL2086743;AKOS014386462;CS-0291429;EN300-202810;1'-Ethyl-[1,4'-bipiperidine]-4-carboxylic acid;1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylicacid;1'-ethyl-[1,4'-bipiperidine]-4-carboxylic acid dihydrochloride	240.183778	1.2672999999999994	positive	enammol	pluskal_enammol_5002_A21_id
DMXABPANVQBYLS-UHFFFAOYSA-N	DMXABPANVQBYLS	O=C(O)c1csc2cccnc12	O=C(O)c1csc2cccnc12	thieno[3,2-b]pyridine-3-carboxylic acid	thieno[3,2-b]pyridine-3-carboxylic acid;1345556-82-2;Thieno[3,2-b]pyridine-3-carboxylicacid;SCHEMBL7114666;AKOS015945083;EN300-227302;Z1486016114	179.004099	1.51137	positive	enammol	pluskal_enammol_5002_A22_id
YPPVPQQVAPTUFH-UHFFFAOYSA-N	YPPVPQQVAPTUFH	O=C(O)c1c(-c2c(Cl)cc(F)cc2)onc1	O=C(O)c1c(-c2c(Cl)cc(F)cc2)onc1	5-(2-chloro-4-fluorophenyl)-1,2-oxazole-4-carboxylic acid	5-(2-chloro-4-fluorophenyl)-1,2-oxazole-4-carboxylic acid;1506583-02-3;AKOS033685029;EN300-193730;Z1474207744;5-(2-chloro-4-fluorophenyl)-1,2-oxazole-4-carboxylicacid	240.994199	2.39757	negative	enammol	pluskal_enammol_5002_A22_id
IULABJQOVJBYGK-UHFFFAOYSA-N	IULABJQOVJBYGK	O=C(O)c1cc2c(cc[nH]2)s1	O=C(O)c1cc2c(cc[nH]2)s1	4H-thieno[3,2-b]pyrrole-2-carboxylic acid	4H-thieno[3,2-b]pyrrole-2-carboxylic acid;1007386-84-6;SCHEMBL1244927;MFCD10657075;thieno[3,2-b]pyrrolecarboxylic Acid;AKOS022712762;AS-65020;4H-thieno[3,2-b]pyrrole-2-carboxylicacid;CS-0038040;EN300-103693;W14888;AB00994291-01;Z235352827	167.004099	1.44447	missing	enammol	pluskal_enammol_5002_A22_id
IQEOMEFTMGDULB-UHFFFAOYSA-N	IQEOMEFTMGDULB	Cc1cc(C(F)(F)F)nn1CCC(=O)O	Cc1cc(C(F)(F)F)nn1CCC(=O)O	3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid	3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid;925606-77-5;3-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-propionic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;MFCD03419693;3-(5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl)propanoic acid;IQEOMEFTMGDULB-UHFFFAOYSA-N;BBL016062;STK313349;AKOS000302561;VS-05118;CS-0262728;EN300-83595;F2169-0839;Z1245633650;3-(5-methyl-3-trifluoromethylpyrazol-1-yl)propanoic acid;3-(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-propionic acid, AldrichCPR	222.061612	1.5756	both	enammol	pluskal_enammol_5002_A22_id
NDIOUAVQWJEYHA-UHFFFAOYSA-N	NDIOUAVQWJEYHA	O=C(O)CC1CCc2ccccc2C1	O=C(O)CC1CCc2ccccc2C1	2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic Acid	2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic Acid;147384-05-2;SCHEMBL3406500;NDIOUAVQWJEYHA-UHFFFAOYSA-N;MFCD12152070;AKOS008141718;SY129138;CS-0260404;EN300-75100;1,2,3,4-tetrahydro-2-naphthalenylacetic acid;1,2,3,4-tetrahydronaphthalen-2-ylacetic acid;2-(1,2,3,4-tetrahydronaphthalen-2-yl)aceticAcid;A1-18917;Z489292414	190.09938	2.1567800000000004	missing	enammol	pluskal_enammol_5002_A22_id
BVOVUSTVSOEJLN-UHFFFAOYSA-N	BVOVUSTVSOEJLN	O=C(O)C1(Oc2ccc(Cl)cc2)CC1	O=C(O)C1(Oc2ccc(Cl)cc2)CC1	1252760-19-2	1252760-19-2;1-(4-chlorophenoxy)cyclopropane-1-carboxylic acid;1-(4-Chlorophenoxy)cyclopropanecarboxylic acid;SCHEMBL697540;CAC76019;AKOS026742633;1-(4-Chlorophenoxy)cyclopropanecarboxylicacid;CS-0238345;EN300-193432;Z1551915543	212.024022	1.87359	negative	enammol	pluskal_enammol_5002_A22_id
MQTGSIQQEKYWMR-UHFFFAOYSA-N	MQTGSIQQEKYWMR	O=C(O)c1noc(Cc2ccccc2)c1	O=C(O)c1noc(Cc2ccccc2)c1	5-Benzylisoxazole-3-carboxylic acid	5-Benzylisoxazole-3-carboxylic acid;1621018-32-3;5-benzyl-1,2-oxazole-3-carboxylic acid;SCHEMBL14198665;MQTGSIQQEKYWMR-UHFFFAOYSA-N;5-Benzylisoxazole-3-carboxylicacid;MFCD24494759;CS-0067807;D73531;EN300-214673	203.058243	1.79947	missing	enammol	pluskal_enammol_5002_A22_id
NRIUQHNTFFNDMW-UHFFFAOYSA-N	NRIUQHNTFFNDMW	CCc1ncc(C(=O)O)[nH]1	CCc1ncc(C(=O)O)[nH]1	2-Ethyl-1H-imidazole-4-carboxylic acid	2-Ethyl-1H-imidazole-4-carboxylic acid;84255-21-0;2-ethyl-1H-imidazole-5-carboxylic acid;2-Ethyl-4(1H)-imidazolecarboxylic acid;EINECS 282-568-1;SCHEMBL151395;DTXSID50233184;NRIUQHNTFFNDMW-UHFFFAOYSA-N;MFCD00823433;AKOS009097657;AKOS016846047;2-ethyl-1H-imidazole-5-carboxylicacid;AB23181;1H-Imidazole-5-carboxylicacid,2-ethyl-;DS-15830;1H-Imidazole-4-carboxylic acid, 2-ethyl-;2-Ethyl-1H-imidazole-4-carboxylic acid #;CS-0456095;FT-0600430;EN300-99208;2-ETHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID;A923274;Z969202144	140.058577	0.5608799999999999	both	enammol	pluskal_enammol_5002_A22_id
SEGAPYFKYCVPBR-UHFFFAOYSA-N	SEGAPYFKYCVPBR	Cc1ccc(-c2c(C(=O)O)nco2)cc1	Cc1ccc(-c2c(C(=O)O)nco2)cc1	89205-04-9	89205-04-9;5-P-TOLYL-OXAZOLE-4-CARBOXYLIC ACID;5-(4-methylphenyl)-1,3-oxazole-4-carboxylic acid;5-(p-Tolyl)oxazole-4-carboxylic acid;Maybridge3_006475;SCHEMBL1166663;DTXSID20372332;SEGAPYFKYCVPBR-UHFFFAOYSA-N;HMS1449G07;5-(p-Tolyl)oxazole-4-carboxylicacid;MFCD04112093;AKOS010901236;IDI1_017862;AS-38434;CS-0263907;EN300-90645;F8880-2829;Z838909192	203.058243	1.85878	positive	enammol	pluskal_enammol_5002_B3_id
NANWJZXDOOIELU-UHFFFAOYSA-N	NANWJZXDOOIELU	N#CCc1c(C(=O)O)scc1	N#CCc1c(C(=O)O)scc1	3-(cyanomethyl)thiophene-2-carboxylic acid	3-(cyanomethyl)thiophene-2-carboxylic acid;57279-46-6;SCHEMBL4772496;AKOS022637401;3-(cyanomethyl)thiophene-2-carboxylicacid;EN300-343987	167.004099	1.40296	negative	enammol	pluskal_enammol_5002_B3_id
SMVCSRRMMCMVBR-UHFFFAOYSA-N	SMVCSRRMMCMVBR	O=C(O)C1C2CC1(c1cc(F)ccc1)CO2	O=C(O)C1C2CC1(c1cc(F)ccc1)CO2	4-(3-Fluorophenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid	4-(3-Fluorophenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid;2169139-23-3;EN300-1572783	222.069222	1.51209	negative	enammol	pluskal_enammol_5002_B3_id
WEYMRIJRWNCSFV-UHFFFAOYSA-N	WEYMRIJRWNCSFV	O=C(O)c1cnc2ccsc2c1	O=C(O)c1cnc2ccsc2c1	Thieno[3,2-b]pyridine-6-carboxylic acid	"Thieno[3,2-b]pyridine-6-carboxylic acid;117390-39-3;THIENO[3,2-B]PYRIDINE-6-CARBOXYLICACID;MFCD17015973;SCHEMBL843647;DTXSID60554539;AKOS015868300;PB25614;SY191370;TS-02496;CS-0006617;FT-0725206;EN300-77986;A856324;""QC-8883; thieno<3,2-b>pyridine 6-carboxylic acid;"""	179.004099	1.51137	both	enammol	pluskal_enammol_5002_B3_id
OYSYHHVWRKEZFJ-UHFFFAOYSA-N	OYSYHHVWRKEZFJ	Cc1ccccc1C1(C(=O)O)CCC1	Cc1ccccc1C1(C(=O)O)CCC1	151157-47-0	151157-47-0;1-(2-METHYLPHENYL)CYCLOBUTANE-1-CARBOXYLIC ACID;1-(2-Methylphenyl)cyclobutanecarboxylic Acid;1-(o-tolyl)Cyclobutanecarboxylic acid;MFCD11037063;SCHEMBL8112603;DTXSID40632647;BGA15747;1-(o-tolyl)Cyclobutanecarboxylicacid;AKOS009265695;AB90380;AS-38976;SY161307;CS-0183596;EN300-171672;A920792;Z361883510	190.09938	2.3919000000000006	missing	enammol	pluskal_enammol_5002_B3_id
GHSZJLADCHKTGG-UHFFFAOYSA-N	GHSZJLADCHKTGG	Cc1ncc(C(=O)O)n1C	Cc1ncc(C(=O)O)n1C	122222-09-7	"122222-09-7;1,2-Dimethyl-1H-imidazole-5-carboxylic acid;1,2-Dimethyl-1H-Imidazole-5-Carboxylicacid;2,3-dimethylimidazole-4-carboxylic acid;1,2-dimethylimidazole-5-carboxylic acid;SCHEMBL7996974;GHSZJLADCHKTGG-UHFFFAOYSA-N;XEA22209;MFCD16659646;AKOS006380489;AB93372;AS-46980;EN300-186837;F11120;1H-Imidazole-5-carboxylic acid, 1,2-dimethyl-;1,2-dimethyl-1H-imidazole-5-carboxylic acid hydrochloride;1803586-59-5;1,2-Dimethyl-1H-imidazole-5-carboxylic acid HCl;""2,3-dimethylimidazole-4-carboxylic acid;hydrochloride"";MFCD28118853;AKOS026740988;AS-70439;CS-0448748;EN300-189671;W10998;1,2-Dimethyl-1H-imidazole-5-carboxylicacidhydrochloride;Z2489383855"	140.058577	0.3172999999999999	positive	enammol	pluskal_enammol_5002_B3_id
LYPABKILTVLNSU-UHFFFAOYSA-N	LYPABKILTVLNSU	O=C(O)CC1OCc2c1ccc(Cl)c2	O=C(O)CC1OCc2c1ccc(Cl)c2	1824141-75-4	1824141-75-4;2-(5-chloro-1,3-dihydro-2-benzofuran-1-yl)acetic acid;SCHEMBL5092292;LYPABKILTVLNSU-UHFFFAOYSA-N;AKOS033921472;EN300-263050;(5-Chloro-1,3-dihydro-2-benzofuran-1-yl)acetic acid;2-(5-chloro-1,3-dihydro-2-benzofuran-1-yl)aceticacid	212.024022	2.27658	negative	enammol	pluskal_enammol_5002_B3_id
UMBLVHSXXWQLDL-UHFFFAOYSA-N	UMBLVHSXXWQLDL	O=C(O)CCc1nc2c(ccc(Cl)c2)s1	O=C(O)CCc1nc2c(ccc(Cl)c2)s1	3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid	3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid;885527-36-6;CHEMBL4069423;3-(5-Chloranyl-1,3-Benzothiazol-2-Yl)propanoic Acid;3-(5-Chlorobenzo[d]thiazol-2-yl)propanoic acid;6U6;SCHEMBL16198162;BDBM50242196;AKOS000205646;EN300-71902;3-(5-chloro-1,3-benzothiazol-2-yl)propanoicacid;Q27456561;Z228584328	240.996427	2.4837700000000007	both	enammol	pluskal_enammol_5002_B3_id
VVUDWXMKSIIWHQ-UHFFFAOYSA-N	VVUDWXMKSIIWHQ	O=C(O)c1c2sncc2ccc1	O=C(O)c1c2sncc2ccc1	Benzo[d]isothiazole-7-carboxylic acid	Benzo[d]isothiazole-7-carboxylic acid;1260382-80-6;1,2-benzothiazole-7-carboxylic acid;1,2-Benzisothiazole-7-carboxylic acid;Benzo[d]isothiazole-7-carboxylicacid;AKOS022910777;CS-0443377;D84319;EN300-1725287;Z1255394056	179.004099	1.51137	positive	enammol	pluskal_enammol_5002_B4_id
HLPZSVRSWNQYJQ-UHFFFAOYSA-N	HLPZSVRSWNQYJQ	O=C(O)c1cnc(-c2cc(F)c(F)cc2)s1	O=C(O)c1cnc(-c2cc(F)c(F)cc2)s1	2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxylic acid	2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxylic acid;1156584-82-5;SCHEMBL16702935;AKOS009852031;EN300-128595;2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxylicacid;Z445165818	241.000906	2.35177	both	enammol	pluskal_enammol_5002_B4_id
SEPXFZLYPWFMSY-UHFFFAOYSA-N	SEPXFZLYPWFMSY	O=C(O)c1cc2c([nH]1)scc2	O=C(O)c1cc2c([nH]1)scc2	6H-thieno[2,3-b]pyrrole-5-carboxylic acid	6H-thieno[2,3-b]pyrrole-5-carboxylic acid;51856-25-8;DAO-IN-1;CHEMBL496305;SCHEMBL1244615;DTXSID30469565;SEPXFZLYPWFMSY-UHFFFAOYSA-N;AMY10731;BCA85625;thieno[2,3-b]pyrrole-5-carboxylic;BDBM50260727;MFCD02664526;AKOS015901405;HY-W037417;AS-65106;CS-0093690;FT-0764265;EN300-26873;C90264;Q27455330;F8889-5032;Z235000792;4ZA	167.004099	1.44447	negative	enammol	pluskal_enammol_5002_B4_id
NLELASJUJRQTIP-CABZTGNLSA-N	NLELASJUJRQTIP	O=C(O)C1CC12CCOc1c2cc(F)cc1	O=C(O)[C@@H]1C[C@]12CCOc1c2cc(F)cc1	2059911-08-7	2059911-08-7;(1'R,4S)-6-Fluorospiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid;rac-(3'R,4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-carboxylic acid, trans;EN300-343720;Z2732273243;rac-(3'R,4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-carboxylic acid	222.069222	1.43338	negative	enammol	pluskal_enammol_5002_B4_id
IWWVDVJJFIJZQE-UHFFFAOYSA-N	IWWVDVJJFIJZQE	O=C(O)C1CCCCc2ccccc21	O=C(O)C1CCCCc2ccccc21	14378-56-4	14378-56-4;6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid;SCHEMBL1844342;IWWVDVJJFIJZQE-UHFFFAOYSA-N;AKOS010488836;EN300-220724;Z792377252;6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylicacid;6,7,8,9-tetrahydro-5H-benzocycloheptene-5-carboxylic acid	190.09938	2.4717800000000008	missing	enammol	pluskal_enammol_5002_B4_id
SBJWZQMUDVTOGG-UHFFFAOYSA-N	SBJWZQMUDVTOGG	O=C(O)c1ncc(Cc2ccccc2)o1	O=C(O)c1ncc(Cc2ccccc2)o1	1357955-62-4	1357955-62-4;5-Benzyloxazole-2-carboxylic acid;5-Benzyl-oxazole-2-carboxylic acid;5-benzyl-1,3-oxazole-2-carboxylic acid;5-(Phenylmethyl)-2-oxazolecarboxylic Acid;SCHEMBL554466;SBJWZQMUDVTOGG-UHFFFAOYSA-N;EN300-208595;lithium(1+) 5-benzyl-1,3-oxazole-2-carboxylate	203.058243	1.79947	positive	enammol	pluskal_enammol_5002_B4_id
QSTMEFBMAAWLLV-UHFFFAOYSA-N	QSTMEFBMAAWLLV	O=C(O)CCn1cccn1	O=C(O)CCn1cccn1	3-(1H-pyrazol-1-yl)propanoic acid	3-(1H-pyrazol-1-yl)propanoic acid;89532-73-0;3-(1-Pyrazolyl)propionic Acid;1H-Pyrazole-1-propanoic acid;3-pyrazol-1-ylpropanoic acid;3-Pyrazol-1-yl-propionic acid;MFCD01822327;3-(1-Pyrazolyl)propionicAcid;3-(N-pyrazolyl)propionic acid;CHEMBL281127;SCHEMBL4663218;3-(1-Pyrazolyl)-propionic Acid;DTXSID90360246;QSTMEFBMAAWLLV-UHFFFAOYSA-N;BBL015777;STK256632;AKOS000263941;AB92491;CS-W004012;BS-13202;SY014172;3-(1H-PYRAZOL-1-YL)PROPANOICACID;BB 0216423;FT-0677986;EN300-25986;A861145;F2130-0207;Z220346786	140.058577	0.3578000000000001	positive	enammol	pluskal_enammol_5002_B4_id
DCYJXQAGAJYLHW-UHFFFAOYSA-N	DCYJXQAGAJYLHW	O=C(O)C1CC(=O)N(c2nccs2)C1	O=C(O)C1CC(=O)N(c2nccs2)C1	5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic Acid	5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic Acid;914637-54-0;5-Oxo-1-(2-thiazolyl)-3-pyrrolidinecarboxylic acid;5-oxo-1-(thiazol-2-yl)pyrrolidine-3-carboxylic acid;5-Oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylicacid;DTXSID60406483;MFCD07364777;AKOS000142905;AKOS016842372;FT-0714800;EN300-98572;A860367;Z239137502	212.025563	0.1999899999999999	both	enammol	pluskal_enammol_5002_B4_id
XGCSHAYMNOFFNA-UHFFFAOYSA-N	XGCSHAYMNOFFNA	O=C(O)c1cc2c(nccc2)s1	O=C(O)c1cc2c(nccc2)s1	thieno[2,3-b]pyridine-2-carboxylic acid	thieno[2,3-b]pyridine-2-carboxylic acid;59944-76-2;MFCD07371381;SCHEMBL844336;DTXSID90428153;CHEBI:195134;XGCSHAYMNOFFNA-UHFFFAOYSA-N;AMY12213;AKOS000732794;9P-510S;PB30897;SY101364;CS-0043678;FT-0680734;EN300-248266;A852969;J-524926;thieno[2,3-b]pyridine-2-carboxylic acid, AldrichCPR;Z1201624090	179.004099	1.51137	positive	enammol	pluskal_enammol_5002_B5_id
VIEBTMPYGMCTMU-UHFFFAOYSA-N	VIEBTMPYGMCTMU	Cc1c(C(=O)O)oc2c1cc(F)cc2F	Cc1c(C(=O)O)oc2c1cc(F)cc2F	5,7-difluoro-3-methyl-1-benzofuran-2-carboxylic acid	"5,7-difluoro-3-methyl-1-benzofuran-2-carboxylic acid;1019111-84-2;AKOS005208499;CS-0076611;EN300-114301;F82307;5,7-difluoro-3-methyl-1-benzofuran-2-carboxylicacid;F2169-0506;potassium 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate;1803598-39-1;""potassium;5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate"";EN300-159889;potassium5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate"	212.0285	2.17978	negative	enammol	pluskal_enammol_5002_B5_id
GKVMFWFWNOKWOB-UHFFFAOYSA-N	GKVMFWFWNOKWOB	CC(O)(C(=O)O)c1ccccn1	CC(O)(C(=O)O)c1ccccn1	2-hydroxy-2-(pyridin-2-yl)propanoic acid	"2-hydroxy-2-(pyridin-2-yl)propanoic acid;115919-16-9;2-hydroxy-2-pyridin-2-ylpropanoic acid;sodium 2-hydroxy-2-pyridin-2-ylpropanoate;SCHEMBL1827357;AKOS010487538;2-hydroxy-2-(pyridin-2-yl)propanoicacid;FT-0755862;EN300-184423;sodium 2-hydroxy-2-(pyridin-2-yl)propanoate;183162-69-8;""sodium;2-hydroxy-2-pyridin-2-ylpropanoate"";MFCD28118719;AKOS026740929;SY165509;Sodium 2-Hydroxy-2-(2-pyridyl)propanoate;sodium2-hydroxy-2-(pyridin-2-yl)propanoate;EN300-188389"	167.058243	0.3189899999999999	positive	enammol	pluskal_enammol_5002_B5_id
BGYULEYHGWKPDJ-UHFFFAOYSA-N	BGYULEYHGWKPDJ	O=C(O)CCc1cc2c(cc1)OCCCO2	O=C(O)CCc1cc2c(cc1)OCCCO2	3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid	3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid;1018131-87-7;AKOS008141008;CS-0260935;EN300-76309;Z600417422;3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoicacid	222.089209	0.8855700000000002	missing	enammol	pluskal_enammol_5002_B5_id
AEZQFJBQJQUQRA-UHFFFAOYSA-N	AEZQFJBQJQUQRA	Cc1cc(C)cc(C2(C(=O)O)CC2)c1	Cc1cc(C)cc(C2(C(=O)O)CC2)c1	1-(3,5-dimethylphenyl)cyclopropane-1-carboxylic acid	1-(3,5-dimethylphenyl)cyclopropane-1-carboxylic acid;923233-31-2;1-(3,5-DIMETHYLPHENYL)CYCLOPROPANECARBOXYLIC ACID;AKOS009113434;EN300-45441;1-(3,5-dimethylphenyl)cyclopropane-1-carboxylicacid;Z228589280;1-(3,5-dimethylphenyl)cyclopropanecarboxylic acid, AldrichCPR	190.09938	2.25551	missing	enammol	pluskal_enammol_5002_B5_id
QRWZFUBHOQWUGH-UHFFFAOYSA-N	QRWZFUBHOQWUGH	Cc1nn(C)c(C(=O)O)c1	Cc1nn(C)c(C(=O)O)c1	1,3-Dimethyl-1H-pyrazole-5-carboxylic acid	1,3-Dimethyl-1H-pyrazole-5-carboxylic acid;5744-56-9;1,3-Dimethylpyrazole-5-carboxylic acid;2,5-dimethylpyrazole-3-carboxylic acid;MFCD00159636;1,3-Dimethylpyrazole-5-carboxylicacid;2,5-dimethyl-2h-pyrazole-3-carboxylic acid;1H-PYRAZOLE-5-CARBOXYLIC ACID, 1,3-DIMETHYL-;SCHEMBL286931;CHEMBL2287220;DTXSID60343142;CS-D0830;CL3405;STK347695;1,3-dimethylpyrazol-5-carboxylic acid;AKOS000272878;AS-5386;PB14132;AC-23160;AM807072;SY007537;Pyrazole-5-carboxylic acid, 1,3-dmethyl-;A8188;BB 0219187;D5468;FT-0606682;EN300-51244;1,3-Dimethyl-1H-pyrazole-5-carboxylic acid #;1,3-Dimethyl-1H-pyrazole-5-carboxylic acid, 97%;J-503919;F2164-0020;Z639623346;InChI=1/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10	140.058577	0.3172999999999999	positive	enammol	pluskal_enammol_5002_B5_id
SJOANGHPENBDAK-UHFFFAOYSA-N	SJOANGHPENBDAK	O=C(O)c1c2cccc(C(F)(F)F)c2cnc1	O=C(O)c1c2cccc(C(F)(F)F)c2cnc1	8-(Trifluoromethyl)isoquinoline-4-carboxylic acid	8-(Trifluoromethyl)isoquinoline-4-carboxylic acid;2173996-98-8;starbld0033778;EN300-1653794	241.035063	2.4139600000000003	both	enammol	pluskal_enammol_5002_B5_id
GLNQCTGGLIXRRJ-UHFFFAOYSA-N	GLNQCTGGLIXRRJ	Cc1noc(-c2ccccc2)c1C(=O)O	Cc1noc(-c2ccccc2)c1C(=O)O	3-methyl-5-phenylisoxazole-4-carboxylic acid	3-methyl-5-phenylisoxazole-4-carboxylic acid;17153-21-8;3-methyl-5-phenyl-4-isoxazolecarboxylic acid;3-methyl-5-phenyl-1,2-oxazole-4-carboxylic acid;MFCD03086120;SDCCGMLS-0066026.P001;SCHEMBL928538;DTXSID90380146;GLNQCTGGLIXRRJ-UHFFFAOYSA-N;AKOS003674107;CS-W021966;DS-1486;AM806848;SY101383;3-methyl-5-phenylisoxazole-4-carboxylicacid;FT-0616108;3-methyl-5-phenyl-4-isoxazole carboxylic acid;3-Methyl-5-phenyl-isoxazole-4-carboxylic acid;EN300-132980;W-206012;Z1201050246	203.058243	1.8587800000000003	negative	enammol	pluskal_enammol_5002_B5_id
NXVWHIUQIANBRQ-UHFFFAOYSA-N	NXVWHIUQIANBRQ	CC(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1	CC(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1	2-chloro-5-(2-methylpropanamido)benzoic acid	2-chloro-5-(2-methylpropanamido)benzoic acid;1184281-48-8;2-chloro-5-(2-methylpropanoylamino)benzoic acid;AKOS006025803;2-chloro-5-(isobutyrylamino)benzoic acid;2-chloro-5-(2-methylpropanamido)benzoicacid;CS-0263241;EN300-85719;Z364361240	241.050571	2.19738	both	enammol	pluskal_enammol_5002_B6_id
ZEDCFLNCVWDQHW-UHFFFAOYSA-N	ZEDCFLNCVWDQHW	COc1c(C(=O)O)c2ccccc2nc1	COc1c(C(=O)O)c2ccccc2nc1	3-methoxyquinoline-4-carboxylic acid	3-methoxyquinoline-4-carboxylic acid;1241386-37-7;SCHEMBL7638168;3-methoxyquinoline-4-carboxylicacid;AKOS017545867;EN300-93473;Z1267774043	203.058243	0.99606	both	enammol	pluskal_enammol_5002_B6_id
WCQYJWRMYFJLRQ-UHFFFAOYSA-N	WCQYJWRMYFJLRQ	CCc1cc(C(=O)O)n[nH]1	CCc1cc(C(=O)O)n[nH]1	5-ethyl-1H-pyrazole-3-carboxylic Acid	5-ethyl-1H-pyrazole-3-carboxylic Acid;4027-59-2;3-Ethyl-1H-pyrazole-5-carboxylic acid;CHEMBL394498;3-Ethyl-1H-pyrazol-5-carboxylic acid;SCHEMBL1431995;DTXSID90406774;WCQYJWRMYFJLRQ-UHFFFAOYSA-N;AMY42502;BBL021598;BDBM50216539;MFCD06742804;STK894311;5-ethyl-1H-pyrazole-3-carboxylicAcid;AKOS002665028;AKOS005143986;949034-30-4;BS-13254;CS-0145746;FT-0705508;EN300-35862;W16046;AB00991467-01;A825026;A1-09614;Z367451040	140.058577	0.5608799999999999	both	enammol	pluskal_enammol_5002_B6_id
CIJDGSBMVPUFQD-UHFFFAOYSA-N	CIJDGSBMVPUFQD	Cc1cccn(CC(=O)O)c1=O	Cc1cccn(CC(=O)O)c1=O	2-(3-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid	2-(3-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid;1176754-29-2;2-(3-methyl-2-oxopyridin-1-yl)acetic acid;2-(3-Methyl-2-oxopyridin-1(2H)-yl)acetic acid;SCHEMBL4592116;BXB75429;MFCD11901686;AKOS012474282;AT19234;NS-01346;CS-0308633;EN300-126104;2-(3-methyl-2-oxo-1,2-dihydropyridin-1-yl)aceticacid;Z1096152374	167.058243	1.0865	positive	enammol	pluskal_enammol_5002_B6_id
XBFRQODQXBMILB-UHFFFAOYSA-N	XBFRQODQXBMILB	O=C(O)c1c2ncsc2ccc1	O=C(O)c1c2ncsc2ccc1	benzo[d]thiazole-4-carboxylic acid	benzo[d]thiazole-4-carboxylic acid;1260529-67-6;4-benzothiazolecarboxylic acid;1,3-benzothiazole-4-carboxylic acid;Benzothiazole-4-carboxylic acid;MFCD20040407;SCHEMBL262049;benzo[d]thiazole-4-carboxylicacid;DTXSID90606752;XBFRQODQXBMILB-UHFFFAOYSA-N;AKOS022910778;CS-W007076;SB32311;AS-42153;SY205371;FT-0764033;EN300-257689;A852683;Z1278927723	179.004099	1.51137	positive	enammol	pluskal_enammol_5002_B6_id
PBSUVJYSLPPULE-UHFFFAOYSA-N	PBSUVJYSLPPULE	O=C(O)Cn1nc2CCCCCc2cc1=O	O=C(O)Cn1nc2CCCCCc2cc1=O	1232810-21-7	1232810-21-7;(3-oxo-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin-2-yl)acetic acid;2-(3-oxo-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin-2-yl)acetic acid;MFCD16170933;2-(3-Oxo-2h,3h,5h,6h,7h,8h,9h-cyclohepta[c]pyridazin-2-yl)acetic acid;2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetic acid;2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetic acid;BBL032655;STK936579;AKOS005666074;VS-11429;CS-0443154;EN300-186469;2-(3-oxo-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin-2-yl)aceticacid	222.100442	1.3872699999999998	positive	enammol	pluskal_enammol_5002_B6_id
KMNBJTKSHJADAJ-UHFFFAOYSA-N	KMNBJTKSHJADAJ	O=C(O)c1cc2c(cc1)nc(C(F)F)[nH]2	O=C(O)c1cc2c(cc1)nc(C(F)F)[nH]2	2-(difluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid	2-(difluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid;1097804-95-9;2-(difluoromethyl)-3H-benzimidazole-5-carboxylic acid;2-(Difluoromethyl)-1H-benzo[d]imidazole-5-carboxylic acid;KMNBJTKSHJADAJ-UHFFFAOYSA-N;AKOS008128234;CS-0257224;EN300-66571;Z394629274;2-(Difluoromethyl)-1H-benzo[d]imidazole-5-carboxylicacid	212.039734	1.66086	both	enammol	pluskal_enammol_5002_B6_id
CINPEFPDYGSEDP-UHFFFAOYSA-N	CINPEFPDYGSEDP	O=C(O)C1CCCC1c1ccccc1	O=C(O)C1CCCC1c1ccccc1	7015-25-0	7015-25-0;2-phenylcyclopentane-1-carboxylic acid;2-phenylcyclopentanecarboxylic acid;2-PHENYL-CYCLOPENTANECARBOXYLIC ACID;NSC401904;2-phenylcyclopentanecarboxylicacid;DTXSID20322716;MFCD00092229;AKOS017518221;NSC-401904;CS-0240282;FT-0731461;EN300-227527;A848060;Z1255486781	190.09938	2.6001900000000004	missing	enammol	pluskal_enammol_5002_B6_id
IKHKWJPAZFLNAR-UHFFFAOYSA-N	IKHKWJPAZFLNAR	CC(C)(NC(=O)Nc1ccccc1)C(=O)O	CC(C)(NC(=O)Nc1ccccc1)C(=O)O	2-methyl-2-[(phenylcarbamoyl)amino]propanoic acid	2-methyl-2-[(phenylcarbamoyl)amino]propanoic acid;392715-74-1;2-methyl-2-(phenylcarbamoylamino)propanoic Acid;CHEMBL4574121;AKOS010513941;EN300-85782;2-methyl-2-[(phenylcarbamoyl)amino]propanoicacid;Z801822430	222.100442	1.29069	both	enammol	pluskal_enammol_5002_B7_id
XSRSEEZCZRABDP-UHFFFAOYSA-N	XSRSEEZCZRABDP	Cc1cc(CC(=O)O)n[nH]1	Cc1cc(CC(=O)O)n[nH]1	2-(5-methyl-1H-pyrazol-3-yl)acetic acid	2-(5-methyl-1H-pyrazol-3-yl)acetic acid;41669-06-1;2-(5-Methyl-1H-pyrazol-3-yl)acetic acid hydrochloride;1H-Pyrazole-3-acetic acid, 5-methyl-;(5-Methyl-1H-pyrazol-3-yl)-acetic acid;2-(5-methylpyrazol-3-yl)acetic acid;SCHEMBL877436;3-methyl-5-pyrazoleacetic acid;XSRSEEZCZRABDP-UHFFFAOYSA-N;MFCD03990567;STK689350;AKOS005602227;AKOS006240290;5-methyl-2H-pyrazol-3-yl-acetic acid;AT15993;(5-methyl-1H-pyrazol-3-yl)acetic acid;1024606-13-0;CS-0308016;EN300-105110;Z856210714	140.058577	0.2358	positive	enammol	pluskal_enammol_5002_B7_id
XNJKFVMZPSGMFR-UHFFFAOYSA-N	XNJKFVMZPSGMFR	CC(C(=O)O)C1OCCc2c1ccs2	CC(C(=O)O)C1OCCc2c1ccs2	1803595-63-2	1803595-63-2;2-{4H,6H,7H-thieno[3,2-c]pyran-4-yl}propanoic acid;2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoic acid;AKOS033795331;EN300-214157;2-{4H,6H,7H-thieno[3,2-c]pyran-4-yl}propanoicacid;Z2083100980	212.050715	1.97318	missing	enammol	pluskal_enammol_5002_B7_id
RZZGDFMRRLFKRP-UHFFFAOYSA-N	RZZGDFMRRLFKRP	O=C(O)c1c2CCCCc2no1	O=C(O)c1c2CCCCc2no1	261350-47-4	261350-47-4;4,5,6,7-tetrahydro-2,1-benzisoxazole-3-carboxylic acid;4,5,6,7-Tetrahydrobenzo[c]isoxazole-3-carboxylic acid;4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxylic acid;2,1-Benzisoxazole-3-carboxylic acid, 4,5,6,7-tetrahydro-;MFCD10566736;SCHEMBL3590392;2,1-Benzisoxazole-3-carboxylicacid, 4,5,6,7-tetrahydro-;DTXSID40579088;STK506114;AKOS005172466;AS-76472;SY084926;BB 0304802;CS-0073030;FT-0646082;EN300-227393;H11065;A818199;F2147-5458;Z1198275132;4,5,6,7-tetrahydro-2,1-benzisoxazole-3-carboxylic acid, AldrichCPR	167.058243	1.08747	negative	enammol	pluskal_enammol_5002_B7_id
GEAPKHXZFUKEDK-UHFFFAOYSA-N	GEAPKHXZFUKEDK	Cc1nc(C(=O)O)c(-c2ccccc2)o1	Cc1nc(C(=O)O)c(-c2ccccc2)o1	91137-53-0	91137-53-0;2-methyl-5-phenyl-1,3-oxazole-4-carboxylic acid;2-methyl-5-phenyloxazole-4-carboxylic acid;SCHEMBL1167223;GEAPKHXZFUKEDK-UHFFFAOYSA-N;AKOS023093675;2-methyl-5-phenyloxazole-4-carboxylicacid;2-methyl-5-phenyl-oxazole-4-carboxylic acid;5-phenyl-2-methyl-oxazole-4-carboxylic acid;EN300-135569;Z1508919992	203.058243	1.85878	positive	enammol	pluskal_enammol_5002_B7_id
IZOWNOYERNMMAZ-UHFFFAOYSA-N	IZOWNOYERNMMAZ	O=C(O)c1c2sccc2ccn1	O=C(O)c1c2sccc2ccn1	THIENO[2,3-C]PYRIDINE-7-CARBOXYLIC ACID	"THIENO[2,3-C]PYRIDINE-7-CARBOXYLIC ACID;852532-64-0;Thieno[2,3-c]pyridine-7-carboxylicacid;SCHEMBL287634;DTXSID90668653;IZOWNOYERNMMAZ-UHFFFAOYSA-N;CJB53264;MFCD11870049;AKOS022707829;PB23924;AS-50857;CS-0047851;EN300-315293;P11268;thieno[2,3-c]pyridine-7-carboxylic acid hydrochloride;2044714-45-4;""thieno[2,3-c]pyridine-7-carboxylic acid;hydrochloride"";EN300-306705;thieno[2,3-c]pyridine-7-carboxylicacidhydrochloride"	179.004099	1.51137	positive	enammol	pluskal_enammol_5002_B7_id
KOQJSUJYOHBXCB-UHFFFAOYSA-N	KOQJSUJYOHBXCB	O=C(O)C1CC(=O)N(c2c(F)cccc2F)C1	O=C(O)C1CC(=O)N(c2c(F)cccc2F)C1	1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;934189-18-1;1-(2,6-difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid;SCHEMBL2029995;AKOS005202417;EN300-125175;Z362765750;1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxylicacid	241.05505	1.0216900000000002	both	enammol	pluskal_enammol_5002_B7_id
ILGMGHZPXRDCCS-UHFFFAOYSA-N	ILGMGHZPXRDCCS	O=C(O)CC1C(=O)Nc2ccccc21	O=C(O)CC1C(=O)Nc2ccccc21	2971-31-5	2971-31-5;(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid;2-(2-oxoindolin-3-yl)acetic acid;2-Oxindole-3-acetic acid;oxindole-3-acetic acid;2-(2-oxo-1,3-dihydroindol-3-yl)acetic acid;1H-Indole-3-acetic acid, 2,3-dihydro-2-oxo-;(2-Oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid;2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid;MFCD09035909;2-oxindole-3-acetate;2-oxoindole-3-acetate;2-indolinone-3-acetate;2-oxoindole-3-acetic acid;2-oxindole-3-aceticacid;2-oxindol-3-yl-acetic acid;CHEMBL443641;SCHEMBL1302976;DTXSID30952164;CHEBI:133221;(2-Hydroxy-3H-indol-3-yl)acetato;2-(2-Oxo-3-indolinyl)acetic acid;2-OXO-3-INDOLINEACETIC ACID;STK523902;AKOS000506116;AKOS016345720;AB49450;LS-03835;2-(2-oxo-1,3-dihydroindol-3-yl)acetate;AM20040124;CS-0131902;FT-0683524;1H-Indole-3-aceticacid,2,3-dihydro-2-oxo-;EN300-59490;C22202;F10191;xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid;J-017610;Z336080924;(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid, AldrichCPR	191.058243	0.76168	both	enammol	pluskal_enammol_5002_B7_id
UZLVDVUHBYMQBT-UHFFFAOYSA-N	UZLVDVUHBYMQBT	Cc1c(C(=O)O)c(C2CC2)no1	Cc1c(C(=O)O)c(C2CC2)no1	3-cyclopropyl-5-methyl-1,2-oxazole-4-carboxylic acid	3-cyclopropyl-5-methyl-1,2-oxazole-4-carboxylic acid;1082420-70-9;SCHEMBL23062876;AKOS013464548;CS-0235257;EN300-154490;3-cyclopropyl-5-methyl-1,2-oxazole-4-carboxylicacid;Z1198337375	167.058243	1.39449	both	enammol	pluskal_enammol_5002_B8_id
YABCPNYCFFUVNM-UHFFFAOYSA-N	YABCPNYCFFUVNM	Cc1c(C(=O)O)nc(-c2ccccc2)o1	Cc1c(C(=O)O)nc(-c2ccccc2)o1	18735-74-5	18735-74-5;5-methyl-2-phenyloxazole-4-carboxylic acid;5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid;MFCD00275475;5-Methyl-2-phenyl-oxazole-4-carboxylic acid;2-Phenyl-5-methyloxazole-4-carboxylic acid;4-Oxazolecarboxylic acid, 5-methyl-2-phenyl-;NSC255239;BAS 09857875;MLS000715695;SCHEMBL2179708;CHEMBL1087213;DTXSID90312482;YABCPNYCFFUVNM-UHFFFAOYSA-N;HMS1689I07;HMS2635N08;HMS3363G13;AKOS000117719;CS-W005617;DS-1705;NSC-255239;SMR000277212;SY015421;TS-02887;4-Oxazolecarboxylicacid,5-methyl-2-phenyl-;2-phenyl-5-methyl-oxazole-4-carboxylic acid;5-methyl-2-phenyloxazol-4-ylcarboxylic acid;FT-0657097;EN300-09149;A813141;SR-01000364973;SR-01000364973-1;W-204637;W-206365;Z55993031;5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid, AldrichCPR	203.058243	1.85878	positive	enammol	pluskal_enammol_5002_B8_id
ARVSJYVMPQBCTL-UHFFFAOYSA-N	ARVSJYVMPQBCTL	O=C(O)CC1NC(=O)c2ccccc21	O=C(O)CC1NC(=O)c2ccccc21	3849-22-7	3849-22-7;[1(3h)-isoindolinone-3-yl]acetic acid;(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid;2-(3-Oxoisoindolin-1-yl)acetic acid;2-(3-oxo-1,2-dihydroisoindol-1-yl)acetic acid;2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid;(3-Oxo-2,3-dihydro-1H-isoindol-1-yl)-acetic acid;MFCD00456083;1h-isoindole-1-acetic acid, 2,3-dihydro-3-oxo-;NSC134573;BAS 00226211;ChemDiv3_011526;Oprea1_130959;Oprea1_488278;SCHEMBL2645035;DTXSID20300074;HMS1505L20;2-(3-Oxoisoindolin-1-yl)aceticacid;BBL010302;STK370137;2-(3-Oxo-1-isoindolinyl)acetic Acid;AKOS000601911;AKOS016343956;AS-5708;NSC 134573;NSC-134573;SB64126;IDI1_029084;SY211106;BB 0253712;CS-0119980;1,3-dihydro-3-oxo-2H-isoindole-1-acetic acid;2,3-dihydro-3-oxo-1H-isoindole-1-acetic acid;EN300-305611;(3-oxo-2,3-dihydro-1 h-isoindol-1-yl)-acetic acid;F2147-5171;Z1198153244;(3-Oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid, AldrichCPR	191.058243	0.8363800000000001	both	enammol	pluskal_enammol_5002_B8_id
MWENGLGTBLDDKQ-UHFFFAOYSA-N	MWENGLGTBLDDKQ	O=C(O)c1cncc(-c2cc3c(cc2)OCC3)c1	O=C(O)c1cncc(-c2cc3c(cc2)OCC3)c1	5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid	5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid;1272838-47-7;AKOS005978476;EN300-112562;Z825019220;5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylicacid	241.073893	1.4298499999999998	both	enammol	pluskal_enammol_5002_B8_id
DBYKUYDFJNYQBH-UHFFFAOYSA-N	DBYKUYDFJNYQBH	O=C(O)c1c[nH]c(C(F)(F)F)c1	O=C(O)c1c[nH]c(C(F)(F)F)c1	5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid	5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid;1784884-56-5;CHEMBL4639385;BDBM50543169;AKOS024058745;AT16171;EN300-177045;5-(trifluoromethyl)-1H-pyrrole-3-carboxylicacid;Z1836161466	179.019413	1.62228	negative	enammol	pluskal_enammol_5002_B8_id
MKRAPDPOKLRFSD-UHFFFAOYSA-N	MKRAPDPOKLRFSD	O=C(O)c1cc(N2CCCC2CO)ncc1	O=C(O)c1cc(N2CCCC2CO)ncc1	2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid	2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid;1247361-28-9;AKOS010669566;EN300-94950;Z817043640;2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carboxylicacid;2-[2-(Hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid, AldrichCPR	222.100442	0.3055799999999996	both	enammol	pluskal_enammol_5002_B8_id
KDFBPHXESBPHTK-UHFFFAOYSA-N	KDFBPHXESBPHTK	O=C(O)CC1=CCCCC1	O=C(O)CC1=CCCCC1	1-Cyclohexenylacetic acid	1-Cyclohexenylacetic acid;18294-87-6;1-Cyclohexene-1-acetic acid;2-(cyclohex-1-en-1-yl)acetic acid;2-(cyclohexen-1-yl)acetic acid;Cyclohex-1-enylacetic acid;1-Cyclohexene-1-aceticacid;AI3-28150;MFCD00015482;NSC-14103;1-Cyclohexenylaceticacid;EINECS 242-172-1;NSC 14103;cyclohexenylacetic acid;2-cyclohexenylacetic acid;Z4TQJ9EW4S;cyclohex-1-enyl acetic acid;SCHEMBL971269;DTXSID7066356;1-Cyclohexen-1-ylacetic acid #;2-(1-cyclohexenyl)-acetic acid;NSC14103;AKOS006228220;CS-W011031;SY106338;1-Cyclohexen-1-ylacetic acid, AldrichCPR;BB 0216547;FT-0607671;EN300-71277;D70526;A812736;W-107801;F8889-4959;Z1138835936	140.08373	1.9615	missing	enammol	pluskal_enammol_5002_B8_id
LHVDEGPYBRTXIO-UHFFFAOYSA-N	LHVDEGPYBRTXIO	O=C(O)CNC(=O)Nc1ccccc1F	O=C(O)CNC(=O)Nc1ccccc1F	2-{[(2-fluorophenyl)carbamoyl]amino}acetic acid	2-{[(2-fluorophenyl)carbamoyl]amino}acetic acid;387882-09-9;2-[(2-fluorophenyl)carbamoylamino]acetic Acid;Oprea1_563725;C9H9FN2O3;AKOS000128683;EN300-42717;2-{[(2-fluorophenyl)carbamoyl]amino}aceticacid;SR-01000575266;SR-01000575266-1;Z239134164	212.05972	0.6511899999999998	both	enammol	pluskal_enammol_5002_B8_id
OAPKUMLJROYWHA-NKWVEPMBSA-N	OAPKUMLJROYWHA	O=C(O)C1CC1C1CCC1	O=C(O)[C@@H]1C[C@H]1C1CCC1	1903835-66-4	1903835-66-4;(1R,2S)-2-cyclobutylcyclopropane-1-carboxylic acid;rac-(1r,2s)-2-cyclobutylcyclopropane-1-carboxylic acid;rac-(1R,2S)-2-cyclobutylcyclopropane-1-carboxylic acid, trans;AKOS034811232;EN300-253852;Z2301518213;1909288-44-3	140.08373	1.5072	missing	enammol	pluskal_enammol_5002_B9_id
XNBGANWAZJWOHS-UHFFFAOYSA-N	XNBGANWAZJWOHS	COc1cc2c(cc1)cc(C(=O)O)[nH]2	COc1cc2c(cc1)cc(C(=O)O)[nH]2	16732-73-3	"16732-73-3;6-Methoxyindole-2-carboxylic acid;6-Methoxy-1H-indole-2-carboxylic acid;1h-indole-2-carboxylic acid, 6-methoxy-;MFCD01548823;NSC27988;BAS 06489245;Oprea1_070191;SCHEMBL335655;DTXSID10328449;HMS3446G14;BCP30958;BBL020243;NSC-27988;STK500600;6-Methoxy-1H-indole-2-carboxylicacid;AKOS000300045;Indole-2-carboxylic acid, 6-methoxy-;AC-9837;AS-5463;CCG-139914;CS-W007863;6-Methoxyindole-2-carboxylic acid, 95%;6-Methoxy-1H-indole-2-carboxylic acid #;A3713;AM20030122;BB 0237257;FT-0637414;EN300-15092;Q-101970;F2158-0744;Z119989552;""6-methoxy-1H-indole-2-carboxylic acid;6-Methoxyindole-2-carboxylic acid"""	191.058243	0.92916	negative	enammol	pluskal_enammol_5002_B9_id
YZLHMOMDUOBOBJ-UHFFFAOYSA-N	YZLHMOMDUOBOBJ	Cc1cc2c(cc1)[nH]c(C(=O)O)cc2=O	Cc1cc2c(cc1)[nH]c(C(=O)O)cc2=O	6-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylic acid	6-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylic acid;130064-09-4;6-methyl-4-oxo-1H-quinoline-2-carboxylic acid;35975-55-4;CHEMBL278124;SCHEMBL8210976;DTXSID701252271;AKOS009175207;CCG-127198;SB69108;BS-30600;CS-0205497;4-Hydroxy-6-methyl-2-quinolinecarboxylic acid;EN300-31534;6-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylicacid;F8881-5302;Z327218744	203.058243	1.89677	positive	enammol	pluskal_enammol_5002_B9_id
WRUZLCLJULHLEY-UHFFFAOYSA-N	WRUZLCLJULHLEY	O=C(O)CNc1ccc(O)cc1	O=C(O)CNc1ccc(O)cc1	N-(4-Hydroxyphenyl)glycine	N-(4-Hydroxyphenyl)glycine;122-87-2;Photoglycine;Glycine, N-(4-hydroxyphenyl)-;Iconyl;p-Hydroxyanilinoacetic acid;N-(p-Hydroxyphenyl)glycine;Hydroxyphenyl glycine;Monazol;4-(Carboxymethylamino)phenol;p-Hydroxyphenylaminoacetic acid;p-Hydroxyphenyl glycine;Glitsin;2-(4-hydroxyanilino)acetic acid;2-((4-Hydroxyphenyl)amino)acetic acid;pHPG;NPHPG;4-hydroxy phenylglycine;N-p-hydroxyphenylglycine;N-PHPG;N-4-hydroxyphenylglycine;D,L-(4-hydroxyphenyl)glycine;Glycine, N-(p-hydroxyphenyl)-;NSC 9267;2-[(4-hydroxyphenyl)amino]acetic acid;3ET7L3AG0V;CHEBI:55443;NSC-9267;UNII-3ET7L3AG0V;Glyconyl;EINECS 204-580-8;MFCD00002689;Parahydroxyphenylglycine;p-hydroxy phenyl glycine;p-hydroxy-phenyl-glycine;AI3-15473;para-hydroxyphenyl glycine;(4-hydroxyphenyl)-glycine;Epitope ID:122666;N-(p-Hydroxyphenol)glycine;Oprea1_834086;SCHEMBL22354;L-(+)-4-Hydroxyphenylglycine;DTXSID9059547;D-(-)-para-Hydroxyphenylglycine;(4-Hydroxyanilino)acetic acid #;AMY8920;NSC9267;N-(4-Hydroxyphenyl)glycine, 97%;2-(4-hydroxyphenylamino)acetic acid;BBL008613;STK317798;HYDROXYPHENYL)GLYCINE, N-(P-;2-((4-Hydroxyphenyl)amino)aceticacid;AKOS000120586;HY-W141885;N-(4-HYDROXYPHENYL)GLYCINE [MI];AS-59822;CS-0201679;FT-0629729;H0292;EN300-18008;D90832;A804981;SR-01000398708;Q4344989;SR-01000398708-1;W-108421;Z57127481	167.058243	0.0456799999999998	missing	enammol	pluskal_enammol_5002_B9_id
BZRKWTCIDCRBMY-UHFFFAOYSA-N	BZRKWTCIDCRBMY	O=C(O)c1cc2c(cc1)[nH]c(=O)o2	O=C(O)c1cc2c(cc1)[nH]c(=O)o2	54903-16-1	54903-16-1;2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid;2-oxo-3H-1,3-benzoxazole-6-carboxylic acid;2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxylic acid;6-Benzoxazolecarboxylic acid, 2,3-dihydro-2-oxo-;NSC690677;2-Hydroxybenzo[d]oxazole-6-carboxylic acid;MFCD11179328;2-oxobenzoxazole-6-carboxylic acid;6-Benzoxazolecarboxylicacid,2,3-dihydro-2-oxo-;SCHEMBL118684;CHEMBL1968987;DTXSID40327824;BZRKWTCIDCRBMY-UHFFFAOYSA-N;AKOS005073044;AM84985;HD-0726;NSC-690677;PB43034;NCI60_032566;SY174510;CS-0006553;FT-0681311;EN300-53945;F50791;2-oxo-2,3-dihydro-benzooxazole-6-carboxylic acid;J-510214;2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylicacid;Z381350966	179.021858	1.23606	negative	enammol	pluskal_enammol_5002_B9_id
QBVWYODOMKPJOK-UHFFFAOYSA-N	QBVWYODOMKPJOK	O=C(O)CC1CS(=O)(=O)c2ccccc2O1	O=C(O)CC1CS(=O)(=O)c2ccccc2O1	1909325-93-4	1909325-93-4;2-(4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl)acetic acid;2-(4,4-Dioxido-2,3-dihydrobenzo[b][1,4]oxathiin-2-yl)acetic acid;(4,4-dioxido-2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid;starbld0021205;C10H10O5S;AKOS033854705;EN300-251540;Z2256459296	242.024894	0.1255800000000002	missing	enammol	pluskal_enammol_5002_B9_id
ZNPCZHXBSWBBCV-UHFFFAOYSA-N	ZNPCZHXBSWBBCV	O=C(O)c1noc(-c2ccccc2Cl)c1	O=C(O)c1noc(-c2ccccc2Cl)c1	334017-34-4	334017-34-4;5-(2-chlorophenyl)isoxazole-3-carboxylic acid;5-(2-CHLOROPHENYL)-3-ISOXAZOLECARBOXYLIC ACID;5-(2-Chloro-phenyl)-isoxazole-3-carboxylic acid;5-(2-chlorophenyl)-1,2-oxazole-3-carboxylic acid;MFCD06005852;3-Isoxazolecarboxylic acid, 5-(2-chlorophenyl)-;5-(2-Chlorophenyl)-3-isoxazolecarboxylicAcid;TimTec1_008278;F1967-0244;SCHEMBL3413937;DTXSID00360217;ZNPCZHXBSWBBCV-UHFFFAOYSA-N;HMS1557I06;STK341356;AKOS000142041;AB22977;AS-31215;SY015504;CS-0085285;FT-0742918;EN300-36523;5-(2-Chloro-phenyl)-isoxazole-3-carboxylicacid;Z240119380;5-(2-Chlorophenyl)-3-isoxazolecarboxylic acid, AldrichCPR	223.003621	2.25847	missing	enammol	pluskal_enammol_5002_B9_id
HBUSXPMRNOKFBL-UHFFFAOYSA-N	HBUSXPMRNOKFBL	O=C(O)C1CCCN(c2nccs2)C1	O=C(O)C1CCCN(c2nccs2)C1	1-(thiazol-2-yl)piperidine-3-carboxylic acid	1-(thiazol-2-yl)piperidine-3-carboxylic acid;927803-56-3;1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;1-(1,3-Thiazol-2-yl)-3-piperidinecarboxylic acid;SCHEMBL7234810;CMB80356;AKOS000138498;AKOS022474737;AM10303;1-(thiazol-2-yl)piperidine-3-carboxylicacid;EN300-68166;Z275027074	212.061949	1.0634899999999998	positive	enammol	pluskal_enammol_5002_B9_id
VNVVNIRZCHXSGD-UHFFFAOYSA-N	VNVVNIRZCHXSGD	Cc1ccc(C(=O)O)c(=O)n1C	Cc1ccc(C(=O)O)c(=O)n1C	889939-62-2	889939-62-2;1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid;1,6-DIMETHYL-2-OXO-1,2-DIHYDRO-PYRIDINE-3-CARBOXYLIC ACID;1,6-dimethyl-2-oxopyridine-3-carboxylic acid;1,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid;SCHEMBL12168771;DTXSID80566730;BBL012422;MFCD08361851;STK392485;AKOS000269375;VS-03339;BB 0219103;EN300-41423;AB00678076-01;F2130-0003;Z419912482;1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylicacid;1,6-Dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid, AldrichCPR	167.058243	1.18239	positive	enammol	pluskal_enammol_5002_B10_id
NLZVKANCYYRWBB-UHFFFAOYSA-N	NLZVKANCYYRWBB	O=C(O)CN1CCCS1(=O)=O	O=C(O)CN1CCCS1(=O)=O	63459-24-5	63459-24-5;2-(1,1-Dioxo-1,2-thiazolidin-2-yl)acetic acid;2-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)acetic acid;2-(1,1-Dioxidoisothiazolidin-2-yl)acetic acid;2-(1,1-dioxo-1??,2-thiazolidin-2-yl)acetic acid;AKOS000169311;AT21355;EN300-43206;2-(1,1-Dioxo-1,2-thiazolidin-2-yl)aceticacid;F8881-6556;Z285921174;2-(1,1-dioxo-1 lambda {6},2-thiazolidin-2-yl)acetic acid	179.025229	-0.8935	negative	enammol	pluskal_enammol_5002_B10_id
KEZWLMCNLNEKOA-UHFFFAOYSA-N	KEZWLMCNLNEKOA	CC1(c2c(F)cccc2F)CC1C(=O)O	CC1(c2c(F)cccc2F)CC1C(=O)O	1250566-64-3	1250566-64-3;2-(2,6-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid;2-(2,6-Difluorophenyl)-2-methylcyclopropanecarboxylic acid;AKOS011675898;CS-0263167;EN300-85419;2-(2,6-Difluorophenyl)-2-methylcyclopropanecarboxylicacid	212.064886	2.2722899999999995	missing	enammol	pluskal_enammol_5002_B10_id
XBCOSOXSXIPKGH-UHFFFAOYSA-N	XBCOSOXSXIPKGH	C=CCC1(C(=O)O)CCC1	C=CCC1(C(=O)O)CCC1	1-(prop-2-en-1-yl)cyclobutane-1-carboxylic acid	1-(prop-2-en-1-yl)cyclobutane-1-carboxylic acid;1193397-42-0;1-prop-2-enylcyclobutane-1-carboxylic acid;1-allylcyclobutanecarboxylic acid;MFCD19229282;SCHEMBL16151058;XBCOSOXSXIPKGH-UHFFFAOYSA-N;AKOS006376326;AB91312;AS-78407;SY155873;CS-0184677;EN300-151914;P18623;1-(prop-2-en-1-yl)cyclobutane-1-carboxylicacid;Z1205495475	140.08373	1.8174	missing	enammol	pluskal_enammol_5002_B10_id
VSIRVBZUTZORMG-UHFFFAOYSA-N	VSIRVBZUTZORMG	CN(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1	CN(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1	2-chloro-5-[(dimethylcarbamoyl)amino]benzoic acid	2-chloro-5-[(dimethylcarbamoyl)amino]benzoic acid;1250075-49-0;2-chloro-5-(dimethylcarbamoylamino)benzoic acid;AKOS010443014;CS-0223445;EN300-115305;2-chloro-5-[(dimethylcarbamoyl)amino]benzoicacid;Z763723406	242.04582	1.69638	both	enammol	pluskal_enammol_5002_B10_id
DUFYYKGNRAMGNG-UHFFFAOYSA-N	DUFYYKGNRAMGNG	O=C1CCc2c(ccc(C(=O)O)c2)N1	O=C1CCc2c(ccc(C(=O)O)c2)N1	2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid	2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid;70639-77-9;2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic Acid;MFCD08271842;2-Oxo-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid;1,2,3,4-Tetrahydro-2-oxo-6-quinolinecarboxylic acid;6-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-oxo-;SCHEMBL939611;2-Oxo-1,2,3,4-tetrahydroquinoline-6-carboxylicacid;6-Quinolinecarboxylicacid, 1,2,3,4-tetrahydro-2-oxo-;DTXSID90427949;6-carboxy-3,4-dihydrocarbostyril;DUFYYKGNRAMGNG-UHFFFAOYSA-N;STK502226;AKOS000200684;CS-W005449;FS-2845;SB38400;SY083432;AM20061099;BB 0240732;FT-0648691;EN300-23517;A866584;J-510201;2-Oxo-1,2,3,4-tetrahydro-6-quinolinecarboxylic acid;2-Oxo-1,2,3,4-tetrahydro-quinoline-6-carboxy lic acid;Z152448280;2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid, AldrichCPR	191.058243	0.7794699999999999	missing	enammol	pluskal_enammol_5002_B10_id
IGBCIBWBDFNAQC-UHFFFAOYSA-N	IGBCIBWBDFNAQC	O=C(O)c1c(-c2ccccc2Cl)ocn1	O=C(O)c1c(-c2ccccc2Cl)ocn1	255876-53-0	255876-53-0;5-(2-chlorophenyl)-1,3-oxazole-4-carboxylic acid;5-(2-chlorophenyl)oxazole-4-carboxylic acid;Maybridge3_006651;5-(2-Chloro-phenyl)-oxazole-4-carboxylic acid;SCHEMBL626578;DTXSID20372337;HMS1449O07;MFCD01934491;AKOS010901797;IDI1_018038;5-(2-chlorophenyl)oxazole-4-carboxylicacid;CS-0217864;EN300-90643;F8881-3204;Z838909150	223.003621	2.25847	positive	enammol	pluskal_enammol_5002_B10_id
IVUSDAZOMBVFMI-UHFFFAOYSA-N	IVUSDAZOMBVFMI	O=C(O)Cn1ccc(=O)c2ccccc21	O=C(O)Cn1ccc(=O)c2ccccc21	56600-94-3	56600-94-3;2-(4-oxo-1,4-dihydroquinolin-1-yl)acetic acid;2-(4-oxoquinolin-1(4H)-yl)acetic acid;2-(4-oxoquinolin-1-yl)acetic acid;(4-OXO-1(4H)-QUINOLINYL)ACETIC ACID;(4-oxoquinolin-1(4H)-yl)acetic acid;4-quinolone-1-acetic acid;CHEMBL3438363;SCHEMBL11635971;DTXSID00628309;IVUSDAZOMBVFMI-UHFFFAOYSA-N;BBL031965;MFCD11557432;STL146678;AKOS002681253;SB70517;(4-Oxo-4H-quinolin-1-yl)-acetic acid;2-(4-oxoquinolin-1(4H)-yl)aceticacid;VS-10885;BB 0221570;EN300-54736;Z815304122	203.058243	1.55757	both	enammol	pluskal_enammol_5002_B10_id
MKYNJVCSVZKIHU-UHFFFAOYSA-N	MKYNJVCSVZKIHU	O=C(O)c1conc1-c1ccc(Cl)cc1	O=C(O)c1conc1-c1ccc(Cl)cc1	1048922-51-5	1048922-51-5;3-(4-Chloro-phenyl)-isoxazole-4-carboxylic acid;3-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid;3-(4-Chlorophenyl)isoxazole-4-carboxylic acid;3-(4-Chlorophenyl)-isoxazole-4-carboxylic acid;SCHEMBL2929499;MKYNJVCSVZKIHU-UHFFFAOYSA-N;YRB92251;AKOS000302694;CS-0216742;3-(4-Chlorophenyl)isoxazole-4-carboxylicacid;EN300-57093;A1-09407;Z871868032	223.003621	2.25847	negative	enammol	pluskal_enammol_5002_B11_id
SLTMYJVEPKGZTR-UHFFFAOYSA-N	SLTMYJVEPKGZTR	O=C(O)Cc1cc2c(cc1)CC(=O)N2	O=C(O)Cc1cc2c(cc1)CC(=O)N2	101566-05-6	101566-05-6;2-(2-oxo-2,3-dihydro-1H-indol-6-yl)acetic acid;2-(2-oxo-1,3-dihydroindol-6-yl)acetic Acid;2,3-dihydro-2-oxo-1H-Indole-6-acetic acid;2-(2-oxoindolin-6-yl)acetic acid;SCHEMBL5363902;SLTMYJVEPKGZTR-UHFFFAOYSA-N;BEA56605;AKOS004905491;CS-0233434;FT-0714266;EN300-133489;2-(2-oxo-2,3-dihydro-1H-indol-6-yl)aceticacid;Z1255415994	191.058243	0.3182699999999999	missing	enammol	pluskal_enammol_5002_B11_id
QKVNQFZPTFMULW-UHFFFAOYSA-N	QKVNQFZPTFMULW	O=C(O)C1(c2c(F)cc(F)cc2)CCC1	O=C(O)C1(c2c(F)cc(F)cc2)CCC1	1260672-69-2	1260672-69-2;1-(2,4-difluorophenyl)cyclobutane-1-carboxylic acid;1-(2,4-DIFLUOROPHENYL)CYCLOBUTANECARBOXYLIC ACID;DTXSID701221525;AC3460;MFCD11037028;AKOS013886130;AB62729;SY151102;EN300-126672;1-(2,4-difluorophenyl)cyclobutane-1-carboxylicacid;Cyclobutanecarboxylic acid, 1-(2,4-difluorophenyl)-;Z1238481041	212.064886	2.4163900000000007	missing	enammol	pluskal_enammol_5002_B11_id
ZBVXNDOICMOVIP-UHFFFAOYSA-N	ZBVXNDOICMOVIP	O=C(O)CCc1c[nH]c(=O)cc1	O=C(O)CCc1c[nH]c(=O)cc1	1780929-73-8	"1780929-73-8;3-(6-OXO-1,6-DIHYDRO-3-PYRIDINYL)PROPANOIC ACID;3-(6-oxo-1,6-dihydropyridin-3-yl)propanoic acid;3-(6-OXO-1H-PYRIDIN-3-YL)PROPANOIC ACID;AKOS026743195;AM85000;EN300-180772;3-(6-oxo-1,6-dihydropyridin-3-yl)propanoic acid hydrobromide;1795288-19-5;""3-(6-oxo-1H-pyridin-3-yl)propanoic acid;hydrobromide"";AKOS026745079;EN300-187385;Z1889997460;3-(6-oxo-1,6-dihydropyridin-3-yl)propanoicacidhydrobromide"	167.058243	1.23728	both	enammol	pluskal_enammol_5002_B11_id
CAJCWBYKSVAUQC-UHFFFAOYSA-N	CAJCWBYKSVAUQC	O=C(O)c1cc(N2CCNC2=O)c(F)cc1F	O=C(O)c1cc(N2CCNC2=O)c(F)cc1F	2,4-difluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid	2,4-difluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid;1178351-23-9;AKOS005918193;CS-0263655;EN300-88664;2,4-difluoro-5-(2-oxoimidazolidin-1-yl)benzoicacid;Z594181212	242.050299	0.7572800000000002	both	enammol	pluskal_enammol_5002_B11_id
HRFYZRHGBICKAG-UHFFFAOYSA-N	HRFYZRHGBICKAG	Cc1c(C(=O)O)oc(-c2ccccc2)n1	Cc1c(C(=O)O)oc(-c2ccccc2)n1	4-methyl-2-phenyl-1,3-oxazole-5-carboxylic Acid	4-methyl-2-phenyl-1,3-oxazole-5-carboxylic Acid;91137-55-2;4-methyl-2-phenyloxazole-5-carboxylic acid;5-Oxazolecarboxylic acid, 4-methyl-2-phenyl-;SCHEMBL2789941;CHEMBL4454847;DTXSID30400312;HRFYZRHGBICKAG-UHFFFAOYSA-N;AKOS013894222;MS-22238;4-methyl-2-phenyloxazole-5-carboxylicacid;CS-0263465;FT-0752749;EN300-87277;J-515716;Z1259053954	203.058243	1.85878	both	enammol	pluskal_enammol_5002_B11_id
LRTIKMXIKAOCDM-UHFFFAOYSA-N	LRTIKMXIKAOCDM	O=C(O)c1cc2c(cc(F)cc2)[nH]1	O=C(O)c1cc2c(cc(F)cc2)[nH]1	6-Fluoroindole-2-carboxylic acid	6-Fluoroindole-2-carboxylic acid;3093-97-8;6-Fluoro-1H-indole-2-carboxylic acid;1H-Indole-2-carboxylic acid, 6-fluoro-;MFCD01863162;SCHEMBL1144377;AMY1914;DTXSID50401780;6-fluoro indole-2-carboxylic acid;HMS1699P02;BCP26686;STK893465;6-Fluoro-1H-indole-2-carboxylicacid;AKOS000302315;AC-9840;BH-0440;CS-W001533;SB18478;SY041968;BB 0248960;F0835;FT-0601324;EN300-15088;J-518701;Z119989546	179.038257	1.52207	negative	enammol	pluskal_enammol_5002_B11_id
GWXJFENAVVNMTA-UHFFFAOYSA-N	GWXJFENAVVNMTA	CCc1nocc1C(=O)O	CCc1nocc1C(=O)O	3-ethylisoxazole-4-carboxylic acid	3-ethylisoxazole-4-carboxylic acid;639523-12-9;3-ethyl-1,2-oxazole-4-carboxylic acid;MFCD19229970;SCHEMBL5272185;3-ethylisoxazole-4-carboxylicacid;GWXJFENAVVNMTA-UHFFFAOYSA-N;3-ethyl-isoxazole4-carboxylic acid;AC1772;4-Isoxazolecarboxylic acid, 3-ethyl-;AKOS006376748;CS-12056;SY036419;CS-0130233;EN300-226062;A923095;Z1205496373	141.042593	0.82578	negative	enammol	pluskal_enammol_5002_B11_id
DJJBTHUGYMDMCO-UHFFFAOYSA-N	DJJBTHUGYMDMCO	O=C(O)c1ccc(NC(=O)c2ccccn2)cc1	O=C(O)c1ccc(NC(=O)c2ccccn2)cc1	4-(pyridine-2-amido)benzoic acid	4-(pyridine-2-amido)benzoic acid;4-[(pyridin-2-ylcarbonyl)amino]benzoic acid;5693-36-7;4-(pyridine-2-carbonylamino)benzoic acid;Oprea1_065039;SCHEMBL4323035;4-(pyridine-2-amido)benzoicacid;STK296189;AKOS000126987;CS-0248794;EN300-41415;SR-01000520777;SR-01000520777-1;Z239128448	242.069142	1.5420699999999998	positive	enammol	pluskal_enammol_5002_B12_id
ZQXBGKOEBQZYHN-UHFFFAOYSA-N	ZQXBGKOEBQZYHN	Cn1cc(-c2cnc(C(=O)O)cc2)cn1	Cn1cc(-c2cnc(C(=O)O)cc2)cn1	1174324-58-3	1174324-58-3;5-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxylic acid;5-(1-methyl-1H-pyrazol-4-yl)-pyridine-2-carboxylic acid;5-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid;SCHEMBL2108962;ZQXBGKOEBQZYHN-UHFFFAOYSA-N;AKOS012256011;CS-0245828;FT-0711794;EN300-311995;5-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxylicacid	203.069477	0.7455699999999998	positive	enammol	pluskal_enammol_5002_B12_id
WEZMQMVAHNOKKF-UHFFFAOYSA-N	WEZMQMVAHNOKKF	CCNc1nc(C(=O)O)cnc1	CCNc1nc(C(=O)O)cnc1	6-(ethylamino)pyrazine-2-carboxylic acid	6-(ethylamino)pyrazine-2-carboxylic acid;124367-58-4;CHEMBL5222625;AKOS015802484;6-(ethylamino)pyrazine-2-carboxylicacid;CS-0239495;EN300-213881	167.069477	0.1712799999999996	both	enammol	pluskal_enammol_5002_B12_id
UNFVEYMEZRVVOB-UHFFFAOYSA-N	UNFVEYMEZRVVOB	Cc1cc(CC(=O)O)no1	Cc1cc(CC(=O)O)no1	2-(5-methyl-1,2-oxazol-3-yl)acetic acid	2-(5-methyl-1,2-oxazol-3-yl)acetic acid;57612-87-0;2-(5-Methylisoxazol-3-yl)acetic acid;5-methyl-3-isoxazoleacetic acid;5-Methylisoxazole-3-acetic Acid;3-Isoxazoleacetic acid, 5-methyl-;SCHEMBL724170;UNFVEYMEZRVVOB-UHFFFAOYSA-N;DTXSID901304927;MFCD10036163;2-(5-Methylisoxazol-3-yl)aceticacid;AKOS006229695;(5-methyl-isoxazol-3-yl)-acetic acid;BS-13332;EN300-77356;F8889-0384;Z1194052187	141.042593	0.5006999999999999	missing	enammol	pluskal_enammol_5002_B12_id
LNYPZNRMWOQOSA-UHFFFAOYSA-N	LNYPZNRMWOQOSA	O=C(O)C1CCN(C(=O)NC2CC2)CC1	O=C(O)C1CCN(C(=O)NC2CC2)CC1	1-(cyclopropylcarbamoyl)piperidine-4-carboxylic acid	1-(cyclopropylcarbamoyl)piperidine-4-carboxylic acid;1017669-48-5;1-[(cyclopropylamino)carbonyl]piperidine-4-carboxylic acid;AKOS009290310;CS-0247691;EN300-37194;AB00995182-01;1-(cyclopropylcarbamoyl)piperidine-4-carboxylicacid;Z381041234	212.116092	0.6549999999999998	positive	enammol	pluskal_enammol_5002_B12_id
CDPXSMNKRFLXHU-UHFFFAOYSA-N	CDPXSMNKRFLXHU	O=C(O)c1c[nH]c2c(cc(Cl)cc2)c1=O	O=C(O)c1c[nH]c2c(cc(Cl)cc2)c1=O	6-Chloro-4-hydroxyquinoline-3-carboxylic acid	6-Chloro-4-hydroxyquinoline-3-carboxylic acid;35973-14-9;53977-19-8;6-Chloro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid;6-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;6-chloro-4-oxo-1H-quinoline-3-carboxylic acid;6-CHLORO-4-HYDROXY-3-QUINOLINECARBOXYLIC ACID;MFCD00065198;MFCD01829307;NSC79880;6-Chloro-4-hydroxy-quinoline-3-carboxylic acid;NCIOpen2_004176;Oprea1_414547;Oprea1_490985;SCHEMBL398364;CHEMBL216408;DTXSID10957399;CDPXSMNKRFLXHU-UHFFFAOYSA-N;AB2766;BBL028102;NSC-79880;STK653798;STK787537;AKOS000273156;AKOS002336633;AB02612;SB68639;VS-08667;BB 0222258;BB 0256689;CS-0206634;CS-0356761;FT-0621050;FT-0677189;EN300-77745;3-Quinolinecarboxylic acid, 6-chloro-4-hydroxy-;6-Chloro-4-hydroxy-quinoline-3-carboxylic  acid;A823068;SR-01000425955;J-650142;SR-01000425955-1;BRD-K03391409-001-01-0;Z431512406;6-Chloro-1,4-dihydro-4-oxo-1H-quinoline-3-carboxylic acid	223.003621	2.2964600000000006	both	enammol	pluskal_enammol_5002_B12_id
ITDFSNLFIZWJDB-UHFFFAOYSA-N	ITDFSNLFIZWJDB	O=C(O)c1c[nH]c2c1ccc(F)c2	O=C(O)c1c[nH]c2c1ccc(F)c2	6-fluoro-1H-indole-3-carboxylic acid	6-fluoro-1H-indole-3-carboxylic acid;23077-44-3;6-Fluoroindole-3-carboxylic acid;1H-Indole-3-carboxylic acid, 6-fluoro-;MFCD06203359;6-FLUORO-1H-INDOLE-3-CARBOXYLICACID;SCHEMBL2818109;DTXSID00651657;AMY24381;AKOS005362541;CS-W006480;SB35740;DS-10787;SY058811;FT-0752746;EN300-52728;AB01004788-01;A847124;J-518702;Z385446078	179.038257	1.5220699999999998	missing	enammol	pluskal_enammol_5002_B12_id
WWHVRJTUXJGXCO-UHFFFAOYSA-N	WWHVRJTUXJGXCO	Cc1cc(C(=O)O)c2cnn(C)c2n1	Cc1cc(C(=O)O)c2cnn(C)c2n1	1,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	1,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;934106-78-2;1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid;MFCD06805325;SCHEMBL15024702;1,6-dimethyl-1H-4-carboxylic acid;BBL038067;STK347031;AKOS000309111;AB90008;PS-18118;CS-0264455;EN300-92827;F86098;Z875036198;1,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid	191.069477	0.4370799999999998	both	enammol	pluskal_enammol_5002_B12_id
QIAFMBKCNZACKA-UHFFFAOYSA-N	QIAFMBKCNZACKA	O=C(O)CNC(=O)c1ccccc1	O=C(O)CNC(=O)c1ccccc1	Hippuric acid	"Hippuric acid;2-Benzamidoacetic acid;495-69-2;N-Benzoylglycine;Benzoylglycine;Glycine, N-benzoyl-;Benzamidoacetic acid;hippurate;Benzoylaminoacetic acid;Hippursaeure;Phenylcarbonylaminoacetic acid;Benzamidoessigsaeure;(benzoylamino)acetic acid;Benzoylaminoessigsaeure;N-Benzoyl-glycin;Acetic acid, (benzoylamino)-;Bz-Gly-OH;Acido ippurico;2-(Phenylformamido)Acetic Acid;Acido ippurico [Italian];66407-11-2;NSC 9982;MFCD00002692;HippuricAcid-13C6;N-(phenylcarbonyl)glycine;CHEMBL461;TE0865N2ET;DTXSID9046073;CHEBI:18089;NSC-9982;NCGC00159486-02;2-benzamidoacetate;ACETIC ACID,BENZAMIDE   HIPPURIC ACID;DTXCID7026073;N-BENZOYL(D5) GLYCINE;CAS-495-69-2;2-benzamidoaceticacid;EINECS 207-806-3;BRN 1073987;UNII-TE0865N2ET;Benzoylglycin;Hippuricacid;benzoyl glycine;hippuric-acid;Benzamidoacetate;Benzoylglycocoll;AI3-01062;n-benzoyl-glycine;N-benzoyl glycine;Hippuric acid, Na;Bzo-Gly-OH;Hippuric Acid,(S);(benzoylamino)-Acetate;Hippuric acid, 98%;benzoylamino-acetic acid;HIPPURICUM ACIDUM;2-benzamidoethanoic acid;Phenylcarbonylaminoacetate;(benzoylamino)-Acetic acid;bmse000408;Cambridge id 5116993;HIPPURIC ACID [MI];SCHEMBL7486;2-(benzoylamino)acetic acid;TimTec1_002805;Oprea1_124422;Oprea1_492747;HIPPURIC ACID [INCI];4-09-00-00778 (Beilstein Handbook Reference);MLS001074359;BIDD:ER0490;HIPPURICUM ACIDUM [HPUS];NSC9982;Hippuric acid, puriss., 99.0%;HMS1541P11;HMS2230I23;HMS3373I07;ALBB-005966;AMY39522;BCP25964;Benzenecarboxamide, N-carboxymethyl-;Tox21_111710;BBL008217;BDBM50009999;s5618;STK011394;AKOS000118897;Tox21_111710_1;BS-3968;CCG-266415;CS-W017278;HY-W016562;SDCCGMLS-0064636.P001;s11321;NCGC00159486-03;NCGC00159486-04;NCGC00159486-06;SMR000112115;DB-051645;FT-0627072;FT-0660260;H0143;EN300-16768;C01586;AB00375781-06;Q412803;Q-201204;F2111-0036;""2-Benzamidoacetic acid;N-Benzoylglycine;Glycine, N-benzoyl-"";37C5E4E2-F7A0-451C-A041-5C9A71D92FA7;METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY H [EP IMPURITY]"	179.058243	0.4462899999999997	both	enammol	pluskal_enammol_5002_B13_id
FVNPZBDWDWRABQ-KKMMWDRVSA-N	FVNPZBDWDWRABQ	CC(NC(=O)N1CC2CCC1C2)C(=O)O	C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O	1485623-74-2	1485623-74-2;(2S)-2-({2-azabicyclo[2.2.1]heptane-2-carbonyl}amino)propanoic acid;(2S)-2-((2-Azabicyclo[2.2.1]heptane-2-carbonyl)amino)propanoic acid;(2S)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)propanoic acid;AKOS008149615;EN300-68690;Z825765962;(2S)-2-({2-azabicyclo[2.2.1]heptane-2-carbonyl}amino)propanoicacid	212.116092	0.6534	both	enammol	pluskal_enammol_5002_B13_id
QJHKHNOXWWAERJ-UHFFFAOYSA-N	QJHKHNOXWWAERJ	CN(C)c1ncc(C(=O)O)nc1	CN(C)c1ncc(C(=O)O)nc1	5-(dimethylamino)pyrazine-2-carboxylic acid	5-(dimethylamino)pyrazine-2-carboxylic acid;1302581-08-3;SCHEMBL1760211;CCC58108;AKOS013595130;SB74940;5-(dimethylamino)pyrazine-2-carboxylicacid;FT-0736898;EN300-123916;Z1217204576	167.069477	-0.19452	positive	enammol	pluskal_enammol_5002_B13_id
IUKAAWYEKSXPBZ-UHFFFAOYSA-N	IUKAAWYEKSXPBZ	Cc1c(CC(=O)O)sc(N2CCOCC2)n1	Cc1c(CC(=O)O)sc(N2CCOCC2)n1	2-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]acetic acid	2-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]acetic acid;1225769-17-4;2-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)acetic acid;AZB76917;AKOS017555224;EN300-204691;Z1312181738;2-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]aceticacid	242.072513	0.4251899999999999	positive	enammol	pluskal_enammol_5002_B13_id
NJJMZMNKPOVXQM-UHFFFAOYSA-N	NJJMZMNKPOVXQM	Cc1nc2cc(C(=O)O)nn2c(C)c1	Cc1nc2cc(C(=O)O)nn2c(C)c1	5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid	5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid;300691-07-0;5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;MFCD00461394;5,7-DIMETHYL-PYRAZOLO(1,5-A)PYRIMIDINE-2-CARBOXYLIC ACID;Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 5,7-dimethyl-;5,7-DIMETHYLPYRAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLICACID;SCHEMBL1423380;AMY6506;DTXSID20351783;NJJMZMNKPOVXQM-UHFFFAOYSA-N;STK348772;AKOS000301270;PS-3658;BB 0260068;CS-0080414;FT-0651386;EN300-83526;A26186;F12238;AG-690/36740018;SR-01000551340;J-516569;SR-01000551340-1;F0452-6133;Z336079788	191.069477	0.6659999999999999	positive	enammol	pluskal_enammol_5002_B13_id
XXKQUDUROIXGAP-UHFFFAOYSA-N	XXKQUDUROIXGAP	O=C(O)c1cnc(-c2ccccc2F)s1	O=C(O)c1cnc(-c2ccccc2F)s1	2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid	2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid;500605-08-3;SCHEMBL6662966;DTXSID201257240;AKOS008077847;CS-0251539;2-(2-Fluorophenyl)-5-thiazolecarboxylic acid;EN300-55137;2-(2-fluorophenyl)-1,3-thiazole-5-carboxylicacid;Z385373296	223.010328	2.21267	both	enammol	pluskal_enammol_5002_B13_id
HBJHBZNXCOTWIO-UHFFFAOYSA-N	HBJHBZNXCOTWIO	Cn1cnc(-c2ccc(C(=O)O)cc2)n1	Cn1cnc(-c2ccc(C(=O)O)cc2)n1	4-(1-methyl-1H-1,2,4-triazol-3-yl)benzoic acid	4-(1-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;1443981-85-8;4-(1-METHYL-1,2,4-TRIAZOL-3-YL)BENZOIC ACID;4-(1-Methyl-1H-1,2,4-triazol-3-yl)benzoicacid;SCHEMBL15515093;HBJHBZNXCOTWIO-UHFFFAOYSA-N;DTXSID501245854;AKOS016042740;EN300-127651;4-(1-methyl-1H-[1,2,4]triazol-3-yl)-benzoic acid;F3367-0282;Z1603833966	203.069477	0.7455699999999998	positive	enammol	pluskal_enammol_5002_B13_id
BQPPLPCARCAHEG-UHFFFAOYSA-N	BQPPLPCARCAHEG	Cc1nocc1CC(=O)O	Cc1nocc1CC(=O)O	1008304-86-6	1008304-86-6;2-(3-methyl-1,2-oxazol-4-yl)acetic acid;2-(3-Methylisoxazol-4-yl)acetic acid;SCHEMBL2223499;3-Methyl-4-isoxazoleacetic acid;BQPPLPCARCAHEG-UHFFFAOYSA-N;DTXSID801304031;AKOS022718361;2-(3-methyl-1,2-oxazol-4-yl)aceticacid;FT-0755110;EN300-257986;Z1416193675	141.042593	0.5006999999999999	negative	enammol	pluskal_enammol_5002_B13_id
KMPVHPUUCYAQFR-UHFFFAOYSA-N	KMPVHPUUCYAQFR	Cc1ccc(C)n1C(C)C(=O)O	Cc1ccc(C)n1C(C)C(=O)O	2-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid	2-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid;130016-65-8;2-(2,5-dimethylpyrrol-1-yl)propanoic Acid;2-(2,5-Dimethyl-pyrrol-1-yl)-propionic acid;AKOS000148103;SB62438;EN300-53659;2-(2,5-dimethyl-1H-pyrrol-1-yl)propanoicacid;2-(2,5-dimethyl-1h-pyrrol-1-yl)propionic acid	167.094629	1.64112	missing	enammol	pluskal_enammol_5002_B14_id
UYYCHKKPKUVKIW-UHFFFAOYSA-N	UYYCHKKPKUVKIW	O=C(O)c1c(Cl)c2c(nccc2)s1	O=C(O)c1c(Cl)c2c(nccc2)s1	3-Chlorothieno[2,3-b]pyridine-2-carboxylic acid	3-Chlorothieno[2,3-b]pyridine-2-carboxylic acid;937640-24-9;3-Chlorothieno[2,3-b]pyridine-2-carboxylicacid;SCHEMBL15931649;DTXSID40586292;MFCD08695793;AKOS000281877;DS-11290;CS-0084894;EN300-314026;A859644;Z1269181488	212.965127	2.16477	both	enammol	pluskal_enammol_5002_B14_id
HTSIMFPNXXBLBQ-UHFFFAOYSA-N	HTSIMFPNXXBLBQ	CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1	CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1	926230-38-8	926230-38-8;2-[2-(2,2-dimethylpropanamido)-1,3-thiazol-4-yl]acetic acid;{2-[(2,2-DIMETHYLPROPANOYL)AMINO]-1,3-THIAZOL-4-YL}ACETIC ACID;2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetic acid;BMB23038;AKOS000132355;CS-0264532;EN300-93096;F2145-0001;Z224295592;2-[2-(2,2-dimethylpropanamido)-1,3-thiazol-4-yl]aceticacid	242.072513	1.31948	both	enammol	pluskal_enammol_5002_B14_id
IQIUVUKBNCBABR-UHFFFAOYSA-N	IQIUVUKBNCBABR	O=C(O)c1cn2c(C3CC3)nnc2cc1	O=C(O)c1cn2c(C3CC3)nnc2cc1	3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid	3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;1248926-27-3;AKOS011418951;KS-7721;CS-0443535;EN300-105124;Z979739070;3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylicacid	203.069477	0.98127	positive	enammol	pluskal_enammol_5002_B14_id
OMDISURAFHPIHS-LURJTMIESA-N	OMDISURAFHPIHS	CC(C(=O)O)n1sc2ccccc2c1=O	C[C@@H](C(=O)O)n1sc2ccccc2c1=O	1212358-67-2	1212358-67-2;(2S)-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid;(2S)-2-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid;MFCD11868502;(S)-2-(3-Oxobenzo[d]isothiazol-2(3H)-yl)propanoic acid;(2S)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)propanoic acid;(2S)-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)propanoic acid;(2S)-2-[3-OXO-1,2-BENZISOTHIAZOL-2(3H)-YL]PROPANOIC ACID;(2S)-2-(3-Oxo-1,2-benzisothiazol-2(3H)-yl)-propanoic acid;BBL033597;STK659503;AKOS005175253;NS-02739;CS-0238242;EN300-191906;(S)-2-(3-Oxobenzo[d]isothiazol-2(3H)-yl)propanoicacid	223.030314	2.18007	both	enammol	pluskal_enammol_5002_B14_id
AEBMIGWPSNFWOA-UHFFFAOYSA-N	AEBMIGWPSNFWOA	O=C(O)c1ncc2OCCCc2c1	O=C(O)c1ncc2OCCCc2c1	2H,3H,4H-pyrano[2,3-c]pyridine-6-carboxylic acid	2H,3H,4H-pyrano[2,3-c]pyridine-6-carboxylic acid;527681-62-5;3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxylic acid;2H,3H,4H-pyrano[2,3-c]pyridine-6-carboxylicacid;SCHEMBL5917837;CWA68162;AKOS024058788;SB12826;CS-0184735;EN300-131065	179.058243	0.5329699999999999	positive	enammol	pluskal_enammol_5002_B14_id
UQPHUXVOGUKWCJ-UHFFFAOYSA-N	UQPHUXVOGUKWCJ	O=C(O)c1cc2c(cc1)CCNCC2	O=C(O)c1cc2c(cc1)CCNCC2	175714-52-0	"175714-52-0;2,3,4,5-Tetrahydro-1H-3-benzazepine-7-carboxylic acid;2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-carboxylic acid;UQPHUXVOGUKWCJ-UHFFFAOYSA-N;SCHEMBL3440731;DTXSID801214957;AKOS026741566;AS-0265;EN300-153713;2,3,4,5-Tetrahydro-1H-3-benzazepine-7-carboxylicacid;2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid hydrochloride;149353-83-3;2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINE-7-CARBOXYLIC ACID HYDROCHLORIDE;1H-3-Benzazepine-7-carboxylic acid, 2,3,4,5-tetrahydro-, hydrochloride (1:1);""2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid;hydrochloride"";SCHEMBL7560518;ZB0527;AKOS026340182;AB50396;EN300-173431;Z1824482483;2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylicacidhydrochloride"	191.094629	0.9088699999999998	positive	enammol	pluskal_enammol_5002_B14_id
OFMZDYDHETWLMA-UHFFFAOYSA-N	OFMZDYDHETWLMA	CCc1nc(C(=O)O)co1	CCc1nc(C(=O)O)co1	2-ethyl-1,3-oxazole-4-carboxylic acid	2-ethyl-1,3-oxazole-4-carboxylic acid;75395-42-5;2-Ethyloxazole-4-carboxylic acid;2-ethyl-oxazole-4-carboxylic acid;SCHEMBL1760523;2-Ethyloxazole-4-carboxylicacid;DTXSID20611990;OFMZDYDHETWLMA-UHFFFAOYSA-N;MFCD09054965;STK503065;ethyl 1,3-oxazole-4-carboxylic acid;AKOS005171288;SB38588;AS-61019;Fmoc-(S)-3-Amino-4-(2-furyl)butyricacid;CS-0207644;EN300-133052;W18325;2-ethyl-1,3-oxazole-4-carboxylic acid, AldrichCPR;A1-00125;Z969117302	141.042593	0.82578	positive	enammol	pluskal_enammol_5002_B14_id
AYRXTAVFKKHROS-UHFFFAOYSA-N	AYRXTAVFKKHROS	Cc1noc(C(=O)O)c1C	Cc1noc(C(=O)O)c1C	3,4-dimethylisoxazole-5-carboxylic acid	3,4-dimethylisoxazole-5-carboxylic acid;91367-90-7;3,4-dimethyl-1,2-oxazole-5-carboxylic acid;dimethyl-1,2-oxazole-5-carboxylic acid;MFCD09701753;SCHEMBL2131959;STK352141;AKOS005167811;dimethyl-1,2-oxazole-5-carboxylicacid;CS-0264355;EN300-92643;3,4-DIMETHYL-5-ISOXAZOLECARBOXYLIC ACID;Z1198221230	141.042593	0.82551	negative	enammol	pluskal_enammol_5002_B15_id
QSSXMCACTGDTCK-UHFFFAOYSA-N	QSSXMCACTGDTCK	CC1Sc2c(cc(C(=O)O)cc2)NC1=O	CC1Sc2c(cc(C(=O)O)cc2)NC1=O	2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid	2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid;272437-85-1;2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid;2-Methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxylic acid;MLS000571618;SCHEMBL750897;CHEMBL1410185;HMS1717K21;HMS2423B23;3,4-Dihydro-2-methyl-3-oxo-2H-1,4-benzothiazine-6-carboxylic acid;MFCD03001420;AKOS001046569;AKOS022473869;SMR000151009;CS-0283030;EN300-10623;F78102;AN-829/25073001;J-016706;2-Methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxylicacid;2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid, AldrichCPR	223.030314	1.2741699999999998	negative	enammol	pluskal_enammol_5002_B15_id
MALCJMFVEYGYEX-UHFFFAOYSA-N	MALCJMFVEYGYEX	O=C(O)c1cc2c(cco2)s1	O=C(O)c1cc2c(cco2)s1	thieno[3,2-b]furan-5-carboxylic acid	thieno[3,2-b]furan-5-carboxylic acid;1334148-11-6;SCHEMBL20547445;thieno[3,2-b]furan-5-carboxylicacid;AKOS026730013;CS-0262123;FT-0731537;EN300-81532;Z1227757230	167.988115	1.70937	missing	enammol	pluskal_enammol_5002_B15_id
UABQBYRTVXIXHV-UHFFFAOYSA-N	UABQBYRTVXIXHV	Cn1cc(-c2cc(C(=O)O)cnc2)cn1	Cn1cc(-c2cc(C(=O)O)cnc2)cn1	5-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxylic acid	5-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxylic acid;1055971-67-9;5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;AKOS008149464;CS-0259355;EN300-73059;5-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxylicacid;F2167-3021;Z825019240	203.069477	0.7455699999999998	both	enammol	pluskal_enammol_5002_B15_id
CJXXGRUDOJACAH-UHFFFAOYSA-N	CJXXGRUDOJACAH	CC(C(=O)O)N1CCc2ccccc21	CC(C(=O)O)N1CCc2ccccc21	2-(2,3-dihydro-1H-indol-1-yl)propanoic acid	"2-(2,3-dihydro-1H-indol-1-yl)propanoic acid;783290-14-2;2-(2,3-dihydroindol-1-yl)propanoic acid;SCHEMBL4143391;2-(Indolin-1-yl)propanoic acid;MFCD06011076;AKOS009232621;LS-12585;CS-0276695;2-(2,3-dihydro-1H-indol-1-yl)propanoicacid;EN300-54289;sodium 2-(2,3-dihydro-1H-indol-1-yl)propanoate;1423024-25-2;""sodium;2-(2,3-dihydroindol-1-yl)propanoate"";C11H12NNaO2;AKOS016905495;EN300-115612;sodium2-(2,3-dihydro-1H-indol-1-yl)propanoate;Z1501469843"	191.094629	1.0868799999999998	positive	enammol	pluskal_enammol_5002_B15_id
ZGVYKILXYSAKML-UHFFFAOYSA-N	ZGVYKILXYSAKML	CC(C)C(=O)Nc1c(F)cc(F)c(C(=O)O)c1	CC(C)C(=O)Nc1c(F)cc(F)c(C(=O)O)c1	2,4-difluoro-5-(2-methylpropanamido)benzoic acid	2,4-difluoro-5-(2-methylpropanamido)benzoic acid;1183740-54-6;2,4-difluoro-5-(2-methylpropanoylamino)benzoic acid;AKOS008117546;CS-0263676;EN300-88822;2,4-difluoro-5-(2-methylpropanamido)benzoicacid;Z364341804	243.0707	1.82218	both	enammol	pluskal_enammol_5002_B15_id
WIOMEZXHQDYHJJ-UHFFFAOYSA-N	WIOMEZXHQDYHJJ	CC(C)Nc1cccc(C(=O)O)c1	CC(C)Nc1cccc(C(=O)O)c1	3-[(propan-2-yl)amino]benzoic acid	3-[(propan-2-yl)amino]benzoic acid;3-(propan-2-ylamino)benzoic acid;923112-64-5;3-(ISOPROPYLAMINO)BENZOIC ACID;SCHEMBL9911523;3-[(propan-2-yl)amino]benzoicacid;AKOS008090436;CS-0259360;EN300-73069;Z228588808	179.094629	1.76978	positive	enammol	pluskal_enammol_5002_B15_id
LLXSBUMTRUIFAL-UHFFFAOYSA-N	LLXSBUMTRUIFAL	O=C(O)c1cc2c(Cl)cncc2s1	O=C(O)c1cc2c(Cl)cncc2s1	4-chlorothieno[2,3-c]pyridine-2-carboxylic acid	4-chlorothieno[2,3-c]pyridine-2-carboxylic acid;251996-86-8;Thieno[2,3-c]pyridine-2-carboxylic acid, 4-chloro-;Thieno[2,3-c]pyridine-2-carboxylicacid, 4-chloro-;SCHEMBL658705;LLXSBUMTRUIFAL-UHFFFAOYSA-N;DTXSID401243493;MFCD10699411;AKOS022925269;AS-37183;CS-0216290;FT-0743531;EN300-384275;Thieno[2,3-c]pyridine-2-carboxylicacid,4-chloro-;Z1269153683	212.965127	2.16477	positive	enammol	pluskal_enammol_5002_B15_id
SSALRORMOVCZTK-UHFFFAOYSA-N	SSALRORMOVCZTK	O=C(O)c1ccccc1N1CCCC1	O=C(O)c1ccccc1N1CCCC1	78648-27-8	"78648-27-8;2-(pyrrolidin-1-yl)benzoic acid;2-(1-pyrrolidinyl)benzoic acid;2-Pyrrolidin-1-yl-benzoic acid;2-pyrrolidin-1-ylbenzoic acid;MFCD09035985;Benzoic acid, 2-(1-pyrrolidinyl)-;SCHEMBL2492855;2-(pyrrolidin-1-yl)benzoicacid;DTXSID20507541;SSALRORMOVCZTK-UHFFFAOYSA-N;Benzoic acid,2-(1-pyrrolidinyl)-;STL411911;AKOS000260130;AB93280;DS-17509;SY003063;CS-0156707;EN300-77219;A864998;Z335440996;2-(pyrrolidin-1-yl)benzoic acid hydrochloride;1855911-27-1;""2-pyrrolidin-1-ylbenzoic acid;hydrochloride"";MFCD28962946;BS-31800;2-(Pyrrolidin-1-yl)benzoicacidhydrochloride;2-Pyrrolidin-1-ylbenzoic acid hydrochloride;EN300-177869"	191.094629	1.54968	positive	enammol	pluskal_enammol_5002_B16_id
TZXJLFBEXYSTJG-UHFFFAOYSA-N	TZXJLFBEXYSTJG	CC(=O)Nc1cc(Cl)c(C(=O)O)cc1	CC(=O)Nc1cc(Cl)c(C(=O)O)cc1	38667-55-9	38667-55-9;4-acetamido-2-chlorobenzoic acid;4-(acetylamino)-2-chlorobenzoic acid;2-chloro-4-acetamidobenzoic acid;SCHEMBL1304698;4-acetamido-2-chlorobenzoicacid;DTXSID00191967;MFCD03756645;STK205667;AKOS000104753;BS-37820;CS-0222634;FT-0706043;EN300-112035;AN-584/42240051;Z816002218	213.019271	1.5612799999999998	negative	enammol	pluskal_enammol_5002_B16_id
CTIOCGQJYWNIBA-UHFFFAOYSA-N	CTIOCGQJYWNIBA	Cc1c(C(=O)O)nnn1C	Cc1c(C(=O)O)nnn1C	1,5-dimethyl-1H-1,2,3-triazole-4-carboxylic acid	1,5-dimethyl-1H-1,2,3-triazole-4-carboxylic acid;329064-07-5;1,5-dimethyltriazole-4-carboxylic acid;1,5-DIMETHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLICACID;dimethyl-1H-1,2,3-triazole-4-carboxylic acid;AG-205/25006768;SCHEMBL3700954;DTXSID70360906;CTIOCGQJYWNIBA-UHFFFAOYSA-N;MFCD01114739;STK803131;AKOS002664741;AT29264;CCG-321502;LS-08552;Dimethyl-1,2,3-triazole-4-carboxylic acid;CS-0451095;FT-0606965;EC-000.2270;EN300-85473;1,5-Dimethyl-1H-[1,2,3]triazole-4-carboxylic acid;1,5-dimethyl-1 h-[1,2,3]-triazole-4-carboxylic acid;Z931074048	141.053826	-0.2877	positive	enammol	pluskal_enammol_5002_B16_id
QMQJWUNVRSXWDB-UHFFFAOYSA-N	QMQJWUNVRSXWDB	Cc1nc(-c2c(C)oc(C(=O)O)c2)cs1	Cc1nc(-c2c(C)oc(C(=O)O)c2)cs1	5-methyl-4-(2-methyl-1,3-thiazol-4-yl)furan-2-carboxylic acid	5-methyl-4-(2-methyl-1,3-thiazol-4-yl)furan-2-carboxylic acid;1306604-60-3;AKOS026730505;CS-0260434;EN300-75182;Z1171980560;5-methyl-4-(2-methyl-1,3-thiazol-4-yl)furan-2-carboxylicacid	223.030314	2.17399	positive	enammol	pluskal_enammol_5002_B16_id
PWKCANDKDKPYIT-UHFFFAOYSA-N	PWKCANDKDKPYIT	CCc1ccc(C(N)C(=O)O)cc1	CCc1ccc(C(N)C(=O)O)cc1	2-amino-2-(4-ethylphenyl)acetic Acid	2-amino-2-(4-ethylphenyl)acetic Acid;318270-08-5;amino(4-ethylphenyl)acetic acid;AMINO-(4-ETHYL-PHENYL)-ACETIC ACID;SCHEMBL21433092;DTXSID40392375;BBL022172;MFCD02662425;STK132118;AKOS000175092;AKOS016045336;AB11989;AB32688;AB32689;BS-12367;BB 0249657;CS-0296616;EN300-88019;N12432;Amino(4-ethylphenyl)acetic acid (H-DL-Phg(4-EtOH)-OH);Z317024600	179.094629	1.2239799999999998	missing	enammol	pluskal_enammol_5002_B16_id
QOADIMYPCZMZSG-UHFFFAOYSA-N	QOADIMYPCZMZSG	Cc1cc(=O)oc(C)c1C(=O)O	Cc1cc(=O)oc(C)c1C(=O)O	4,6-dimethyl-2-oxo-2H-pyran-5-carboxylic acid	4,6-dimethyl-2-oxo-2H-pyran-5-carboxylic acid;480-65-9;Isodehydroacetic acid;Isodehydracetic acid;2,4-dimethyl-6-oxopyran-3-carboxylic acid;4,6-Dimethyl-5-formylpyran-2-one;2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-;NSC34551;MFCD00023864;NSC-34551;NSC-408066;2H-Pyran-5-carboxylic acid,6-dimethyl-2-oxo-;Isodehydracetsaure;EINECS 207-554-4;4,6-dimethyl-2-oxopyran-5-carboxylic acid;ISODEHYDROACETICACID;4,6-Dimethylcoumalic acid;MLS000095971;Coumalic acid, 4,6-dimethyl-;SCHEMBL1975589;Y755M7L6DC;CHEMBL1892918;DTXSID80197386;CHEBI:169987;HMS1646I19;HMS2452B19;BBL027895;NSC 34551;NSC408066;STK801794;AKOS001204263;NSC 408066;SMR000031519;TS-02271;2,4-dimethyl-6-oxo-pyran-3-carboxylic acid;BB 0221266;FT-0627409;EN300-23914;A913976;SR-01000390586;J-514166;SR-01000390586-1;F0918-7095;Z166646972;2-Pentenedioic acid, 4-(1-hydroxyethylidene)-3-methyl-, delta-lactone	168.042259	1.6906	negative	enammol	pluskal_enammol_5002_B16_id
FDMDQFRWRSOCPC-UHFFFAOYSA-N	FDMDQFRWRSOCPC	O=C(O)Cc1ccc(-n2cnnc2)cc1	O=C(O)Cc1ccc(-n2cnnc2)cc1	639863-89-1	639863-89-1;2-[4-(4H-1,2,4-triazol-4-yl)phenyl]acetic acid;2-[4-(1,2,4-triazol-4-yl)phenyl]acetic acid;2-(4-(4H-1,2,4-Triazol-4-yl)phenyl)acetic acid;[4-(4H-1,2,4-triazol-4-yl)phenyl]acetic acid;2-(4-(4H-1,2,4-Triazol-4-yl)phenyl)aceticacid;2-[4-(4H-1,2,4-triazol-4-yl)phenyl]aceticacid;YSZC650;SCHEMBL3943549;BBL032129;STK694735;AKOS000299882;VS-11007;4-(1,2,4-Triazol-4-yl)phenylacetic acid;4-(1,2,4-triazol-4-yl)-phenylacetic acid;CS-0170739;E85236;EN300-257345;Benzeneacetic acid, 4-(4H-1,2,4-triazol-4-yl)-	203.069477	0.64968	positive	enammol	pluskal_enammol_5002_B16_id
AEOBGWSMUHRGAG-UHFFFAOYSA-N	AEOBGWSMUHRGAG	O=C(O)C1CCc2nnc(-c3ccccc3)n2C1	O=C(O)C1CCc2nnc(-c3ccccc3)n2C1	3-phenyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid	3-phenyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;1525159-29-8;3-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;AKOS020074250;EN300-249143;Z1460172943;3-phenyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylicacid	243.100777	1.1573700000000002	both	enammol	pluskal_enammol_5002_B16_id
COYZIYOEXGRBHQ-UHFFFAOYSA-N	COYZIYOEXGRBHQ	O=C(O)CNC(=O)c1ccc(Cl)cc1	O=C(O)CNC(=O)c1ccc(Cl)cc1	13450-77-6	13450-77-6;4-Chlorohippuric acid;2-(4-Chlorobenzamido)acetic acid;2-[(4-chlorobenzoyl)amino]acetic acid;p-Chlorohippuric acid;(4-Chloro-benzoylamino)-acetic acid;Glycine, N-(4-chlorobenzoyl)-;N-(p-Chlorobenzoyl)glycine;p-Chlorobenzoylglycine;4-Chlorobenzoylglycine;HIPPURIC ACID, p-CHLORO-;N-(4-Chlorobenzoyl)glycine;C9H8ClNO3;2-[(4-chlorophenyl)formamido]acetic acid;CHEMBL462;BRN 1110511;UNII-92HJ692NVA;AI3-30805;92HJ692NVA;MFCD00020447;3-09-00-01364 (Beilstein Handbook Reference);Glycine,N-(4-chlorobenzoyl)-;2-(4-Chlorobenzamido)aceticacid;[(4-chlorophenyl)formamido]acetic acid;Cambridge id 5190259;Oprea1_302425;Oprea1_822134;SCHEMBL4002486;DTXSID40158756;(4-Chloro-benzoylamino)acetic acid;BDBM50016616;N-[(4-chlorophenyl)carbonyl]glycine;STK036747;AKOS000114598;LS-75809;PITOLISANT METABOLITE BP1.10556;(4-CHLORO-BENZOYLAMINO)-ACETICACID;BP1.10556;CS-0157556;FT-0680270;EN300-00184;3E-929;C72366;SR-01000412838;J-505936;SR-01000412838-1;Q27271504;Z56840113;F0345-3965	213.019271	1.0996899999999998	negative	enammol	pluskal_enammol_5002_B17_id
FYDZRNASLJYECW-UHFFFAOYSA-N	FYDZRNASLJYECW	Cc1c(-c2ccco2)nc(CC(=O)O)s1	Cc1c(-c2ccco2)nc(CC(=O)O)s1	1188154-42-8	"1188154-42-8;2-[4-(furan-2-yl)-5-methyl-1,3-thiazol-2-yl]acetic acid;AKOS011926299;CS-0345765;EN300-255332;2-(4-(Furan-2-yl)-5-methylthiazol-2-yl)acetic acid;2-[4-(furan-2-yl)-5-methyl-1,3-thiazol-2-yl]aceticacid;sodium 2-[4-(furan-2-yl)-5-methyl-1,3-thiazol-2-yl]acetate;1909336-87-3;""sodium;2-[4-(furan-2-yl)-5-methyl-1,3-thiazol-2-yl]acetate"";EN300-260815;Z2379966091;sodium2-[4-(furan-2-yl)-5-methyl-1,3-thiazol-2-yl]acetate"	223.030314	1.84918	positive	enammol	pluskal_enammol_5002_B17_id
NWCQWSZPGGUHFP-UHFFFAOYSA-N	NWCQWSZPGGUHFP	Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1	Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1	1017399-13-1	1017399-13-1;5-cyclopropyl-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;5-cyclopropyl-1-(p-tolyl)-1H-1,2,3-triazole-4-carboxylic acid;5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxylic acid;CHEMBL4127670;STL119949;AKOS002676479;CCG-312057;CS-0252699;EN300-61299;F3375-2858;Z381398592;5-cyclopropyl-1-(p-tolyl)-1H-1,2,3-triazole-4-carboxylicacid	243.100777	1.79718	positive	enammol	pluskal_enammol_5002_B17_id
YZKMLPSEFBTHNG-UHFFFAOYSA-N	YZKMLPSEFBTHNG	CNC1(C(=O)O)CCc2ccccc21	CNC1(C(=O)O)CCc2ccccc21	1-(methylamino)-2,3-dihydro-1H-indene-1-carboxylic acid	1-(methylamino)-2,3-dihydro-1H-indene-1-carboxylic acid;1157935-94-8;1-(methylamino)-2,3-dihydroindene-1-carboxylic acid;1-(methylamino)indane-1-carboxylic acid;MFCD12047819;AKOS009940323;BS-12193;EN300-67501;1-(methylamino)-2,3-dihydro-1H-indene-1-carboxylicacid;Z446011260	191.094629	1.0226799999999996	positive	enammol	pluskal_enammol_5002_B17_id
LUZJTZJJRISIMM-UHFFFAOYSA-N	LUZJTZJJRISIMM	O=C(O)c1cnc2COCCn12	O=C(O)c1cnc2COCCn12	1541050-39-8	"1541050-39-8;5,6-Dihydro-8H-imidazo[2,1-c][1,4]oxazine-3-carboxylic acid;SCHEMBL18365809;EN300-295269;5H,6H,8H-imidazo[2,1-c][1,4]oxazine-3-carboxylic acid;5H,6H,8H-imidazo[2,1-c][1,4]oxazine-3-carboxylic acid hydrochloride;1989671-91-1;""6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-3-carboxylic acid;hydrochloride"";SCHEMBL21818893;AT14801;EN300-307190;Z2582231587;5H,6H,8H-imidazo[2,1-c][1,4]oxazine-3-carboxylicacidhydrochloride;5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZINE-3-CARBOXYLIC ACID HCL"	168.053492	0.0020799999999998	positive	enammol	pluskal_enammol_5002_B17_id
UNNPETGNTMQMGK-UHFFFAOYSA-N	UNNPETGNTMQMGK	Cc1c(C(=O)O)cnn1-c1ccncc1	Cc1c(C(=O)O)cnn1-c1ccncc1	5-methyl-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid	5-methyl-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid;241798-62-9;5-methyl-1-pyridin-4-ylpyrazole-4-carboxylic acid;SCHEMBL6319617;CHEMBL4951932;MFCD09702991;AKOS009566090;SY146297;FT-0758863;EN300-120613;5-methyl-1-(4-pyridyl)-1h-pyrazole-4-carboxylic acid;5-methyl-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylicacid;Z431560318	203.069477	0.97449	missing	enammol	pluskal_enammol_5002_B17_id
VUADWGRLHPTYPI-UHFFFAOYSA-N	VUADWGRLHPTYPI	O=C1CCC(C(=O)O)=NN1	O=C1CCC(C(=O)O)=NN1	6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid	6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;27372-38-9;1,4,5,6-Tetrahydro-6-Oxopyridazine-3-Carboxylic Acid;1,4,5,6-Tetrahydro-6-oxo-3-pyridazinecarboxylic acid;6-Oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid;6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylic acid;3-Pyridazinecarboxylic acid, 1,4,5,6-tetrahydro-6-oxo-;MFCD00052030;OT09ZTP07E;6-Oxo-1,4,5,6-tetrahydropyridazin-3-carboxylic acid;NSC-251543;UNII-OT09ZTP07E;NSC251543;NSC 251543;SCHEMBL337724;SCHEMBL20247209;DTXSID60181809;HMS1645J20;BCP33724;BBL012242;STK733922;AKOS000264092;PS-4168;SY008389;4,5-dihydro-6-carboxy-3(2H)-pyridazone;BB 0248329;CS-0044466;EU-0083476;FT-0621294;T2955;EN300-12129;A819036;6-CARBOXY-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE;J-518970;6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylic acid;Q27285824;Z56871458;1,4,5,6-tetrahydro-6-oxo-3-pyridazine carboxylic acid;3-Pyridazinecarboxylicacid,1,4,5,6-tetrahydro-6-oxo-;F0918-7051;1,5,6-TETRAHYDRO-6-OXO-3-PYRIDAZINECARBOXYLIC ACID;3-PYRIDAZINECARBOXYLIC ACID, 4,5-DIHYDRO-6-HYDROXY-	142.037842	-0.663	missing	enammol	pluskal_enammol_5002_B17_id
YDZDSCDHEYQPSA-UHFFFAOYSA-N	YDZDSCDHEYQPSA	Cc1cc(C)cc(C(N)C(=O)O)c1	Cc1cc(C)cc(C(N)C(=O)O)c1	199327-17-8	199327-17-8;Amino-(3,5-dimethyl-phenyl)-acetic acid;2-amino-2-(3,5-dimethylphenyl)acetic Acid;amino(3,5-dimethylphenyl)acetic acid;BBL022177;MFCD02662461;STK130268;AKOS001476020;NCGC00338829-01;2-amino-2-(3,5-dimethylphenyl)aceticAcid;BB 0249666;CS-0308881;EN300-137947;N10891;AB01331279-02;Z838975722;Amino(3,5-dimethylphenyl)acetic acid (H-DL-Phg(3,5-diMe)-OH)	179.094629	1.22371	positive	enammol	pluskal_enammol_5002_B17_id
UBXUDSPYIGPGGP-UHFFFAOYSA-N	UBXUDSPYIGPGGP	CCC(N)(C(=O)O)c1ccccc1	CCC(N)(C(=O)O)c1ccccc1	2-amino-2-phenylbutanoic acid	2-amino-2-phenylbutanoic acid;2-Amino-2-phenylbutyric acid;5438-07-3;MFCD00038162;9WL078BM46;NSC-16593;20318-28-9;2-Amino-2-phenulbutyric acid;(S)-2-Amino-2-phenylbutanoic acid;NSC16593;(1)-2-Amino-2-phenylbutyric acid;EINECS 243-729-1;2-Ethyl-2-phenylglycine;2-amino-2-phenylbutanoicacid;SCHEMBL305912;UNII-9WL078BM46;2-amino-2-phenyl-butyric acid;CHEMBL225585;2-amino-2-phenyl-butanoic acid;DTXSID30942469;UBXUDSPYIGPGGP-UHFFFAOYSA-N;2-(r,s)-ethyl-2-phenyl-glycine;BCP10622;alpha-Amino-alpha-phenylbutyric acid;EINECS 226-616-1;NSC 16593;2-Amino-2-phenylbutyric acid, 96%;(+/-)-2-amino-2-phenylbutyric acid;AKOS000186936;AKOS016051401;AS-19266;2-(2-Methoxyphenoxy)ethylaminehydrochloride;2-AMINO-2-ETHYLBENZENE ACETIC ACID;AM20040680;CS-0152615;FT-0605248;FT-0635708;FT-0639135;EN300-71336;D78171;2-AMINO-2-PHENYLBUTYRIC ACID, (+/-)-;A913795;J-650237;.ALPHA.-AMINO-.ALPHA.-ETHYLBENZENEACETIC ACID;Q27273320;BENZENEACETIC ACID, .ALPHA.-AMINO-.ALPHA.-ETHYL-;Z317024888	179.094629	1.28049	positive	enammol	pluskal_enammol_5002_B18_id
GPOYZFXQCCJBTF-UHFFFAOYSA-N	GPOYZFXQCCJBTF	O=C(O)Cn1c(C(F)(F)F)nc2ccccc21	O=C(O)Cn1c(C(F)(F)F)nc2ccccc21	313241-14-4	"313241-14-4;(2-Trifluoromethyl-benzoimidazol-1-yl)-acetic acid;[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetic acid;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid;2-(2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)acetic acid;[2-(trifluoromethyl)-1h-benzimidazol-1-yl-]acetic acid;2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetic acid;MFCD00994711;(2-(trifluoromethyl)-1h-benzimidazol-1-yl)acetic acid;MLS000060877;2-[2-(trifluoromethyl)benzimidazolyl]acetic acid;Bionet2_000435;SCHEMBL4886070;CHEMBL1885104;DTXSID60350174;2-[2-(trifluoromethyl)-1h-1,3-benzimidazol-1-yl]acetic acid;HMS1365D17;HMS2436L16;BBL009874;STK298666;AKOS000116491;SDCCGMLS-0031200.P002;SMR000069742;CS-0206865;FT-0644399;EN300-05868;1R-1544;A820799;AG-670/36820014;SR-01000455464;SR-01000455464-1;Z56913125;2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetate;[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetic acid, AldrichCPR;potassium 2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetate;1011414-21-3;""potassium;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate"";SCHEMBL20299685;SDAWIKJGCFQHQO-UHFFFAOYSA-M;MFCD04614039;EN300-11460"	244.045962	1.65657	both	enammol	pluskal_enammol_5002_B18_id
UDEFVMDARGSLMK-UHFFFAOYSA-N	UDEFVMDARGSLMK	NC1(C(=O)O)CC(c2ccccc2)C1	NC1(C(=O)O)CC(c2ccccc2)C1	1-amino-3-phenylcyclobutane-1-carboxylic acid	1-amino-3-phenylcyclobutane-1-carboxylic acid;17382-09-1;1-amino-3-phenyl-cyclobutanecarboxylic acid;AKOS023845542;PS-17941;1-amino-3-phenylcyclobutane-1-carboxylicacid;CS-0263749;EN300-89725;F78165;Z1139751314	191.094629	1.2913899999999996	positive	enammol	pluskal_enammol_5002_B18_id
LLEYHJBTSQUOOP-UHFFFAOYSA-N	LLEYHJBTSQUOOP	O=C(O)CCn1ccc2ccc(Cl)cc21	O=C(O)CCn1ccc2ccc(Cl)cc21	3-(6-chloro-1H-indol-1-yl)propanoic acid	3-(6-chloro-1H-indol-1-yl)propanoic acid;1094641-37-8;3-(6-chloroindol-1-yl)propanoic acid;CHEMBL4064710;MFCD11212281;BBL031887;BDBM50238022;STK942720;AKOS005175281;NS-02757;3-(6-chloro-1H-indol-1-yl)propanoicacid;CS-0214680;EN300-186618;Z385445922	223.040006	2.34098	negative	enammol	pluskal_enammol_5002_B18_id
AMOFQIUOTAJRKS-UHFFFAOYSA-N	AMOFQIUOTAJRKS	CC(=O)Nc1cc(C(=O)O)c(Cl)cc1	CC(=O)Nc1cc(C(=O)O)c(Cl)cc1	5-acetamido-2-chlorobenzoic acid	5-acetamido-2-chlorobenzoic acid;719282-11-8;5-(acetylamino)-2-chlorobenzoic acid;MFCD00466845;2-chloro-5-acetamidobenzoic acid;SCHEMBL2499018;5-acetamido-2-chlorobenzoicacid;DTXSID80350494;AMOFQIUOTAJRKS-UHFFFAOYSA-N;CHEMBRDG-BB 9070752;AR3200;5-Acetylamino-2-Chloro-Benzoic Acid;AKOS000104736;DS-5255;AM804275;SY123011;CS-0038451;EN300-112213;A914427;AG-205/01879045;Z364361266	213.019271	1.5612799999999998	both	enammol	pluskal_enammol_5002_B18_id
QMLSYUCAVAOMNN-UHFFFAOYSA-N	QMLSYUCAVAOMNN	Cn1cc(C(=O)O)[nH]c1=O	Cn1cc(C(=O)O)[nH]c1=O	17245-61-3	17245-61-3;1-Methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid;3-methyl-2-oxo-1H-imidazole-5-carboxylic acid;1H-Imidazole-4-carboxylic acid, 2,3-dihydro-1-methyl-2-oxo-;MFCD19228940;DTXSID90717675;AKOS006380175;SY206130;EN300-226889;Z1205495049	142.037842	0.2567799999999998	both	enammol	pluskal_enammol_5002_B18_id
NHTWRECCLOASMQ-UHFFFAOYSA-N	NHTWRECCLOASMQ	O=C(O)CCn1cnccc1=O	O=C(O)CCn1cnccc1=O	3-(6-oxo-1,6-dihydropyrimidin-1-yl)propanoic acid	3-(6-oxo-1,6-dihydropyrimidin-1-yl)propanoic acid;1342973-78-7;3-(6-oxopyrimidin-1-yl)propanoic acid;AKOS013080468;AT27075;CS-0239827;EN300-219609;3-(6-oxo-1,6-dihydropyrimidin-1-yl)propanoicacid;3-(6-OXOPYRIMIDIN-1(6H)-YL)PROPANOIC ACID;Z1154745726	168.053492	0.61789	positive	enammol	pluskal_enammol_5002_B18_id
DBANKNFDGUJCOD-UHFFFAOYSA-N	DBANKNFDGUJCOD	Cn1cc(-c2c(C(=O)O)cccn2)cn1	Cn1cc(-c2c(C(=O)O)cccn2)cn1	1824159-73-0	"1824159-73-0;2-(1-Methyl-1H-pyrazol-4-yl)pyridine-3-carboxylic acid;EN300-216792;2-(1-Methyl-1H-pyrazol-4-yl)pyridine-3-carboxylicacid;2-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxylic acid dihydrochloride;1909348-49-7;""2-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;dihydrochloride"";EN300-260626;2-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxylicaciddihydrochloride"	203.069477	0.7455699999999998	both	enammol	pluskal_enammol_5002_B18_id
SONOHJNKSOBNKY-UHFFFAOYSA-N	SONOHJNKSOBNKY	CC(=O)Nc1c(C(=O)O)ccc(Cl)c1	CC(=O)Nc1c(C(=O)O)ccc(Cl)c1	2-acetamido-4-chlorobenzoic acid	2-acetamido-4-chlorobenzoic acid;5900-56-1;2-(acetylamino)-4-chlorobenzoic acid;KUC105931N;KSC-09-195;4-chloro-2-acetamidobenzoic acid;2-Acetamido-4-chlorobenzoicacid;2-Acetamino-4-chlorobenzoic acid;NSC45787;Maybridge1_000389;Oprea1_740025;cid_239963;SCHEMBL6750019;CHEMBL1713789;BDBM62017;HMS542J15;DTXSID10286439;N-acetyl-4-chloroanthranilic acid;SONOHJNKSOBNKY-UHFFFAOYSA-N;2-acetamido-4-chloro-benzoic acid;KUC105931;MFCD02677863;NSC-45787;2-acetamido-4-chloranyl-benzoic acid;4-mono-chloro-acetylamino-benzoic acid;AKOS000129303;CCG-235800;AC-11529;benzoic acid, 2-(acetylamino)-4-chloro-;BS-28952;FT-0764848;EN300-66153;Z85915745;InChI=1/C9H8ClNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14	213.019271	1.5612799999999998	negative	enammol	pluskal_enammol_5002_B19_id
HGCLFOPYDIALKO-UHFFFAOYSA-N	HGCLFOPYDIALKO	O=C(O)CC1=NNC(=O)C1	O=C(O)CC1=NNC(=O)C1	2-(5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid	2-(5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid;860409-48-9;2-(5-oxo-1,4-dihydropyrazol-3-yl)acetic acid;SCHEMBL15331127;AKOS009289467;CS-0345491;2-(5-oxo-4,5-dihydro-1H-pyrazol-3-yl)aceticacid;Z381006232	142.037842	-0.6629999999999998	positive	enammol	pluskal_enammol_5002_B19_id
CZBUFPQZUPLZHK-UHFFFAOYSA-N	CZBUFPQZUPLZHK	Cc1cc(-n2ncc(C(=O)O)n2)ccc1	Cc1cc(-n2ncc(C(=O)O)n2)ccc1	2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboxylic acid	2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboxylic acid;1042655-56-0;2-(3-methylphenyl)triazole-4-carboxylic acid;SCHEMBL15578745;AKOS008113647;EN300-61672;2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboxylicacid;Z351372112	203.069477	0.97449	missing	enammol	pluskal_enammol_5002_B19_id
QUMLYCMUFWVGGA-UHFFFAOYSA-N	QUMLYCMUFWVGGA	O=C(O)CCn1ccc2cc(Cl)ccc21	O=C(O)CCn1ccc2cc(Cl)ccc21	3-(5-chloro-1H-indol-1-yl)propanoic acid	3-(5-chloro-1H-indol-1-yl)propanoic acid;18108-89-9;3-(5-chloroindol-1-yl)propanoic acid;SCHEMBL1576323;QUMLYCMUFWVGGA-UHFFFAOYSA-N;AKOS013192866;3-(5-chloro-1H-indol-1-yl)propanoicacid;EN300-119918;F2193-0004	223.040006	2.34098	negative	enammol	pluskal_enammol_5002_B19_id
QEIUQXDDRPCDEX-UHFFFAOYSA-N	QEIUQXDDRPCDEX	Cc1nn2c(C(F)(F)F)cc(C(=O)O)nc2c1	Cc1nn2c(C(F)(F)F)cc(C(=O)O)nc2c1	2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid	2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;1018050-74-2;MFCD09701470;BBL039664;STK349082;AKOS005167226;CS-0264352;EN300-92639;Z1263738533;2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylicacid	245.041211	1.3763800000000002	negative	enammol	pluskal_enammol_5002_B19_id
XTJDGOQYFKHEJR-VHSXEESVSA-N	XTJDGOQYFKHEJR	O=C(O)C1CNCC1c1ccccc1	O=C(O)[C@@H]1CNC[C@H]1c1ccccc1	(3S,4R)-4-phenylpyrrolidine-3-carboxylic acid	"(3S,4R)-4-phenylpyrrolidine-3-carboxylic acid;1049984-33-9;DL-trans-4-Phenylpyrrolidine-3-carboxylic acid;652971-46-5;SCHEMBL1817862;DTXSID40376074;AKOS015840447;AC-22397;BS-25555;(3S,4R)-4-Phenylpyrrolidine-3-carboxylicacid;EN300-198617;EN300-267154;rac-(3R,4S)-4-phenylpyrrolidine-3-carboxylic acid;rac-(3R,4S)-4-phenylpyrrolidine-3-carboxylic acid hydrochloride;1049755-65-8;(3S,4R)-4-phenylpyrrolidine-3-carboxylic acid hydrochloride;(+/-)-trans-4-Phenyl-pyrrolidine-3-carboxylic acid-HCl;(+/-)-Trans-4-phenyl-pyrrolidine-3-carboxylic acid, HCl;""(3S,4R)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride"";3-Pyrrolidinecarboxylic acid, 4-phenyl-, hydrochloride (1:1), (3S,4R)-;AKOS015924275;AT31845;PS-12682;EN300-267389;A896099;(+/-)-trans-4-Phenylpyrrolidine-3-carboxylic acid.HCl;Z2306850629;(3S,4R)-4-phenylpyrrolidine-3-carboxylicacidhydrochloride;(3SR,4RS)-4-Phenylpyrrolidine-3-carboxylic acid hydrochloride;""trans-4-Phenylpyrrolidine-3-carboxylic acid hydrochloride; Trans-4-phenylpyrrolidine-3-carboxylic acid-HClm;"""	191.094629	1.0194899999999996	positive	enammol	pluskal_enammol_5002_B19_id
COOXMAGVIUSQDU-UHFFFAOYSA-N	COOXMAGVIUSQDU	Cc1nn(CC(=O)O)c(=O)cc1	Cc1nn(CC(=O)O)c(=O)cc1	412018-60-1	412018-60-1;(3-Methyl-6-oxo-6H-pyridazin-1-yl)-acetic acid;2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid;2-(3-methyl-6-oxopyridazin-1-yl)acetic acid;2-(3-methyl-6-oxopyridazin-1(6H)-yl)acetic acid;(3-methyl-6-oxopyridazin-1(6H)-yl)acetic acid;SCHEMBL14446918;DTXSID50390180;MFCD07186386;AKOS000303039;BS-37834;EN300-69556;2-(3-methyl-6-oxopyridazin-1(6H)-yl)aceticacid;F1967-0853;Z1041127720	168.053492	0.4815000000000001	positive	enammol	pluskal_enammol_5002_B19_id
ULXPHEADJMDPAK-UHFFFAOYSA-N	ULXPHEADJMDPAK	N#CC1(C(=O)O)CC2CCC1CC2	N#CC1(C(=O)O)CC2CCC1CC2	2-Cyanobicyclo[2.2.2]octane-2-carboxylic acid	2-Cyanobicyclo[2.2.2]octane-2-carboxylic acid;2126179-12-0;BKD17912;2-Cyanobicyclo[2.2.2]octane-2-carboxylicacid;EN300-399292	179.094629	1.79108	negative	enammol	pluskal_enammol_5002_B19_id
XSTQESYINDCIJM-UHFFFAOYSA-N	XSTQESYINDCIJM	O=C(O)c1cncc(C(F)(F)F)n1	O=C(O)c1cncc(C(F)(F)F)n1	6-(TRIFLUOROMETHYL)PYRAZINE-2-CARBOXYLIC ACID	6-(TRIFLUOROMETHYL)PYRAZINE-2-CARBOXYLIC ACID;1060812-74-9;6-trifluoromethyl-pyrazine-2-carboxylic acid;MFCD13189474;2-Trifluoromethyl-6-pyrazinecarboxylic acid;SCHEMBL1578654;XSTQESYINDCIJM-UHFFFAOYSA-N;AKOS017344904;AB68479;BS-14264;6-Trifluoromethylpyrazine-2-carboxylic acid;CS-0499378;FT-0730802;D82843;EN300-125663;6-(TRIFLUOROMETHYL)PYRAZINE-2-CARBOXYLICACID	192.014662	1.08418	negative	enammol	pluskal_enammol_5002_B20_id
VOXKHPSKDOLCAC-UHFFFAOYSA-N	VOXKHPSKDOLCAC	O=C(O)c1c2ccsc2ncn1	O=C(O)c1c2ccsc2ncn1	thieno[2,3-d]pyrimidine-4-carboxylic acid	thieno[2,3-d]pyrimidine-4-carboxylic acid;1955519-70-6;AKOS033932324;thieno[2,3-d]pyrimidine-4-carboxylic;thieno[2,3-d]pyrimidine-4-carboxylicacid;EN300-262180;Z2417415974	179.999348	0.90637	both	enammol	pluskal_enammol_5002_B20_id
NSJBEOGHKCBXCE-UHFFFAOYSA-N	NSJBEOGHKCBXCE	Cc1c(C(=O)O)sc(-c2cn(C)nc2)n1	Cc1c(C(=O)O)sc(-c2cn(C)nc2)n1	4-methyl-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxylic acid	4-methyl-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxylic acid;1152599-54-6;4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid;CWB59954;AKOS009327965;CS-0261414;EN300-78424;Z384974964;4-methyl-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxylicacid	223.041548	1.0607799999999998	positive	enammol	pluskal_enammol_5002_B20_id
BTONEZRMSCZUDO-UHFFFAOYSA-N	BTONEZRMSCZUDO	Cn1nc(-c2ccccc2)nc1C(=O)O	Cn1nc(-c2ccccc2)nc1C(=O)O	90145-38-3	"90145-38-3;1-Methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylic acid;SCHEMBL16702864;DTXSID20849332;EN300-195890;1-Methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylicacid;2-methyl-5-phenyl-2h-[1,2,4]triazole-3-carboxylic acid;sodium 1-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylate;1803588-52-4;""sodium;2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate"";AKOS026470959;EN300-195319;Z1973465437;sodium1-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylate"	203.069477	0.7455699999999998	missing	enammol	pluskal_enammol_5002_B20_id
XTCGVDTVAKUFDK-UHFFFAOYSA-N	XTCGVDTVAKUFDK	CC1(c2nc(C(=O)O)no2)CC1	CC1(c2nc(C(=O)O)no2)CC1	5-(1-Methylcyclopropyl)-1,2,4-oxadiazole-3-carboxylic acid	"5-(1-Methylcyclopropyl)-1,2,4-oxadiazole-3-carboxylic acid;1863278-65-2;SCHEMBL21776805;EN300-1067055;potassium 5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxylate;2138187-43-4;""Potassium;5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxylate"";SCHEMBL20532838;AKOS034086799;EN300-816376;Z2941520154"	168.053492	0.7098800000000001	missing	enammol	pluskal_enammol_5002_B20_id
SUGFGGXFPNVDBQ-UHFFFAOYSA-N	SUGFGGXFPNVDBQ	Cn1c(C(F)(F)F)nc2c1c(C(=O)O)cnc2	Cn1c(C(F)(F)F)nc2c1c(C(=O)O)cnc2	1989659-52-0	"1989659-52-0;1-Methyl-2-(trifluoromethyl)-1H-imidazo[4,5-c]pyridine-7-carboxylic acid;EN300-297853;1-Methyl-2-(trifluoromethyl)-1H-imidazo[4,5-c]pyridine-7-carboxylicacid;1-methyl-2-(trifluoromethyl)-1H-imidazo[4,5-c]pyridine-7-carboxylic acid hydrochloride;1989659-53-1;""1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridine-7-carboxylic acid;hydrochloride"";AKOS033946802;EN300-305293;Z2527465221;1-methyl-2-(trifluoromethyl)-1H-imidazo[4,5-c]pyridine-7-carboxylicacidhydrochloride"	245.041211	1.14746	both	enammol	pluskal_enammol_5002_B20_id
ICYUIIJXZHPESK-UHFFFAOYSA-N	ICYUIIJXZHPESK	O=C(O)CNC(=O)c1cc(Cl)ccc1	O=C(O)CNC(=O)c1cc(Cl)ccc1	57728-59-3	57728-59-3;(3-Chloro-benzoylamino)-acetic acid;m-chlorohippuric acid;2-[(3-chlorobenzoyl)amino]acetic acid;n-(3-chlorobenzoyl)glycine;2-(3-Chlorobenzamido)acetic acid;2-[(3-chlorophenyl)formamido]acetic acid;m-Chloro Hippuric Acid;(3-Chlorobenzoylamino)acetic acid;3-Chlorohippuric acid;[(3-Chlorobenzoyl)amino]acetic acid;(3-chloro-benzoylamino)acetic acid;NSC-201882;m-chlorohippurate;Glycine, N-(3-chlorobenzoyl)-;m-Chlorhippursaure;m-Chloro-hippuric acid;MX3MEQ6BUN;Oprea1_470042;Oprea1_859855;CHEMBL458724;SCHEMBL2984329;2-(3-Chlorobenzamido)aceticacid;DTXSID10274270;CHEBI:176504;ICYUIIJXZHPESK-UHFFFAOYSA-N;MFCD00662251;N-[(3-chlorophenyl)carbonyl]glycine;NSC201882;STL483032;AKOS000114577;CCG-252281;NSC 201882;(3-CHLORO-BENZOYLAMINO)-ACETICACID;CS-0197301;FT-0774540;EN300-00155;6E-925;E73994;J-505774;2-((3-CHLOROPHENYL)CARBONYLAMINO)ETHANOIC ACID;Z56827660;2-[(3-ChlorobenZoyl)amino]acetic acid (BZ(3-Cl)-Gly-OH)	213.019271	1.09969	negative	enammol	pluskal_enammol_5002_B20_id
HSQSGWOCFUFUIH-UHFFFAOYSA-N	HSQSGWOCFUFUIH	O=C(O)C1C2CCCOC21	O=C(O)C1C2CCCOC21	2-oxabicyclo[4.1.0]heptane-7-carboxylic acid	2-oxabicyclo[4.1.0]heptane-7-carboxylic acid;168141-96-6;101310-86-5;2-Oxabicyclo[4.1.0]heptane-7-carboxylicacid,methylester,(1alpha,6alpha,7alpha)-(9CI);2-oxabicyclo[4.1.0]heptane-7-carboxylic acid, trans;rac-(1R,6R,7R)-2-oxabicyclo[4.1.0]heptane-7-carboxylic acid;SCHEMBL3464541;AKOS006222567;2-oxabicyclo[4.1.0]heptane-7-carboxylicacid;EN300-88796;J-010430	142.062994	0.496	missing	enammol	pluskal_enammol_5002_B20_id
AFXVTCSUHUTPQJ-RITPCOANSA-N	AFXVTCSUHUTPQJ	COC1CC(C(=O)O)N(S(C)(=O)=O)C1	CO[C@@H]1C[C@@H](C(=O)O)N(S(C)(=O)=O)C1	rac-(2r,4s)-1-methanesulfonyl-4-methoxypyrrolidine-2-carboxylic acid	rac-(2r,4s)-1-methanesulfonyl-4-methoxypyrrolidine-2-carboxylic acid;1104191-58-3;EN300-1588850	223.051444	-0.8800999999999986	both	enammol	pluskal_enammol_5002_B21_id
YCYAFPPJVNYIHM-UHFFFAOYSA-N	YCYAFPPJVNYIHM	Cc1c(C(=O)O)sc(C2CCOC2)n1	Cc1c(C(=O)O)sc(C2CCOC2)n1	4-methyl-2-(oxolan-3-yl)-1,3-thiazole-5-carboxylic acid	4-methyl-2-(oxolan-3-yl)-1,3-thiazole-5-carboxylic acid;1251105-55-1;SCHEMBL18114129;BAC10555;AKOS011596961;EN300-213714;Z975825362;4-methyl-2-(oxolan-3-yl)-1,3-thiazole-5-carboxylicacid	213.045964	1.4894899999999998	both	enammol	pluskal_enammol_5002_B21_id
LTEWOOZGTYKUIH-UHFFFAOYSA-N	LTEWOOZGTYKUIH	O=C(O)c1c(-c2ccccc2)nc(C2CC2)s1	O=C(O)c1c(-c2ccccc2)nc(C2CC2)s1	2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid	2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylic acid;1394042-51-3;SCHEMBL20027736;DTXSID201229629;AKOS018673237;CS-0230691;EN300-105190;5-Thiazolecarboxylic acid, 2-cyclopropyl-4-phenyl-;2-cyclopropyl-4-phenyl-1,3-thiazole-5-carboxylicacid;Z1379410332	245.05105	2.8962600000000016	both	enammol	pluskal_enammol_5002_B21_id
CQTJZQLJWFLJDU-RCOVLWMOSA-N	CQTJZQLJWFLJDU	O=C(O)C12CC1COC21CCC1	O=C(O)[C@]12C[C@H]1COC21CCC1	2137986-97-9	2137986-97-9;(1R,5R)-Spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxylic acid;AKOS034820950;EN300-705675;Z2896881011;rac-(1R,5R)-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxylic acid	168.078644	1.0302	missing	enammol	pluskal_enammol_5002_B21_id
IFOMXIGWQFOYLA-UHFFFAOYSA-N	IFOMXIGWQFOYLA	O=C(O)Cc1c2ccsc2ccc1	O=C(O)Cc1c2ccsc2ccc1	Benzo[b]thiophene-4-acetic acid	Benzo[b]thiophene-4-acetic acid;2635-75-8;2-(1-benzothiophen-4-yl)acetic acid;4-Thianaphtheneacetic acid;4-(Benzo(b)thienyl)acetic acid;5W5BST5F9V;NSC-27409;EINECS 220-125-6;UNII-5W5BST5F9V;4-thianaphthene-acetic acid;SCHEMBL632950;1-Benzothien-4-ylacetic acid #;DTXSID20180954;benzo[b]thiophen-4-yl-acetic acid;CAA63575;NSC27409;2-(1-benzothiophen-4-yl)aceticacid;2-(Benzo[b]thien-4-yl)acetic acid;NSC 27409;AKOS006274669;SB14689;FT-0709152;EN300-127409;Z1198151316	192.0245	2.0452700000000004	missing	enammol	pluskal_enammol_5002_B21_id
XIJPFLBFQZEFKY-UHFFFAOYSA-N	XIJPFLBFQZEFKY	O=C(O)c1cccc(Cn2cncn2)c1	O=C(O)c1cccc(Cn2cncn2)c1	857284-23-2	857284-23-2;3-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid;3-(1,2,4-triazol-1-ylmethyl)benzoic acid;3-[1,2,4]Triazol-1-ylmethyl-benzoic acid;3-[(1h-1,2,4-triazol-1-yl)methyl]benzoic acid;3-((1H-1,2,4-Triazol-1-yl)methyl)benzoic acid;SCHEMBL3639750;DTXSID20390253;MFCD07186456;AKOS000172024;MS-22268;BB 0254966;CS-0263650;FT-0739174;EN300-88627;3-((1H-1,2,4-Triazol-1-yl)methyl)benzoicacid;A914645;Z316899204;3-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid, AldrichCPR	203.069477	0.91518	both	enammol	pluskal_enammol_5002_B21_id
GDTHXIAIFQXDIX-UHFFFAOYSA-N	GDTHXIAIFQXDIX	O=C(O)c1nc2c(nccc2)s1	O=C(O)c1nc2c(nccc2)s1	857969-93-8	857969-93-8;[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;thiazolo[5,4-b]pyridine-2-carboxylic acid;SCHEMBL2645378;thiazolo pyridine carboxylic acid;DTXSID90630976;MFCD18256931;AKOS022181967;BS-11742;SY283116;thiazolo[5,4-b]pyridine-2-carboxylicacid;CS-0058164;EN300-178196;P12275	179.999348	0.90637	missing	enammol	pluskal_enammol_5002_B21_id
DVVWRMUXPXCIBJ-RITPCOANSA-N	DVVWRMUXPXCIBJ	C=CC1OCCC1C(=O)O	C=C[C@@H]1OCC[C@H]1C(=O)O	(2S,3R)-2-ethenyloxolane-3-carboxylic acid	(2S,3R)-2-ethenyloxolane-3-carboxylic acid;EN300-226607;EN300-245364;rac-(2R,3S)-2-ethenyloxolane-3-carboxylic acid;1932165-34-8;2108510-92-3	142.062994	0.6620999999999999	missing	enammol	pluskal_enammol_5002_B21_id
KCQPLWZBEBFRJF-UHFFFAOYSA-N	KCQPLWZBEBFRJF	CCC(C)n1nccc1C(=O)O	CCC(C)n1nccc1C(=O)O	1006451-49-5	1006451-49-5;1-(butan-2-yl)-1H-pyrazole-5-carboxylic acid;1-(sec-Butyl)-1H-pyrazole-5-carboxylic acid;2-butan-2-ylpyrazole-3-carboxylic acid;1-SEC-BUTYL-1H-PYRAZOLE-5-CARBOXYLIC ACID;SCHEMBL22143750;BBL040291;MFCD06805233;STK350119;AKOS000308838;1-(sec-Butyl)-1H-pyrazole-5-carboxylicacid;CS-0264442;EN300-92798;Z1198171395	168.089878	1.49759	negative	enammol	pluskal_enammol_5002_B22_id
OIWFXFNZHAOBJP-UHFFFAOYSA-N	OIWFXFNZHAOBJP	CC(C)(Nc1ccc(Cl)cc1)C(=O)O	CC(C)(Nc1ccc(Cl)cc1)C(=O)O	17413-86-4	17413-86-4;Alanine, N-(4-chlorophenyl)-2-methyl-;2-(4-chloroanilino)-2-methylpropanoic acid;2-((4-Chlorophenyl)amino)-2-methylpropanoic acid;2-(4-Chloro-phenylamino)-2-methyl-propionic acid;2-[(4-CHLOROPHENYL)AMINO]-2-METHYLPROPANOIC ACID;SCHEMBL3374091;DTXSID10374027;OIWFXFNZHAOBJP-UHFFFAOYSA-N;AKOS000100394;BB 0241746;CS-0239479;2-(4-chlorophenylamino)-2-methylPropanoic acid;2-(4-chlorophenylamino)-2-methylpropionic acid;EN300-213702;2-((4-Chlorophenyl)amino)-2-methylpropanoicacid;2-(4-Chloro-phenylamino)-2-methyl-propionic  acid	213.055656	2.23449	both	enammol	pluskal_enammol_5002_B22_id
WGRHWAUPPXKDGG-UHFFFAOYSA-N	WGRHWAUPPXKDGG	Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1	Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1	2-(furan-2-amido)-3-methylbenzoic acid	2-(furan-2-amido)-3-methylbenzoic acid;2-(2-furoylamino)-3-methylbenzoic acid;923784-18-3;2-(furan-2-carbonylamino)-3-methylbenzoic acid;AKOS000264427;2-(furan-2-amido)-3-methylbenzoicacid;NCGC00334683-01;CS-0243326;EN300-26240;AB01327423-02;Z221489656	245.068808	1.99378	both	enammol	pluskal_enammol_5002_B22_id
IKEZHSGHMHHGMC-UHFFFAOYSA-N	IKEZHSGHMHHGMC	O=C(O)c1cc(F)cc2nccnc12	O=C(O)c1cc(F)cc2nccnc12	7-fluoroquinoxaline-5-carboxylic acid	7-fluoroquinoxaline-5-carboxylic acid;1193389-51-3;7-fluoroquinoxaline-5-carboxylicacid;AKOS026728253;CS-0483751;EN300-51527	192.033506	0.98397	positive	enammol	pluskal_enammol_5002_B22_id
ZGDGZMOKXTUMEV-UHFFFAOYSA-N	ZGDGZMOKXTUMEV	O=C(O)c1cccc2nsnc12	O=C(O)c1cccc2nsnc12	3529-57-5	3529-57-5;benzo[c][1,2,5]thiadiazole-4-carboxylic acid;2,1,3-benzothiadiazole-4-carboxylic acid;118514-40-2;2,1,3-Benzothiadiazole-2-SIV-4-carboxylicacid;MFCD05664666;4-carboxybenzo-2,1,3-thiadiazole;SDCCGMLS-0065943.P001;benzo[1,2,5]thiadiazole-4-carboxylic acid;2,1,3-Benzothiadiazole-2-SIV-4-carboxylic acid;SCHEMBL1338456;DTXSID50383577;ZGDGZMOKXTUMEV-UHFFFAOYSA-N;AKOS006343719;Thiomorpholine-1.1-dioxide hydrochloride;AS-31405;SY039597;1,2,3-Benzothiadiazole-4-carboxylic acid;FT-0760081;Benzo[c][1,2,5]thiadiazole-4-carboxylicAcid;EN300-220604;A874649;J-519716;2,1,3-benzothiadiazole-4-carboxylic acid, AldrichCPR;Z1201623175	179.999348	0.90637	missing	enammol	pluskal_enammol_5002_B22_id
PSPFMMIHMUCXTK-UHFFFAOYSA-N	PSPFMMIHMUCXTK	NC1=NCCCC1C(=O)O	NC1=NCCCC1C(=O)O	2-amino-3,4,5,6-tetrahydropyridine-3-carboxylic Acid	"2-amino-3,4,5,6-tetrahydropyridine-3-carboxylic Acid;775256-15-0;SCHEMBL3938135;EN300-160120;2-amino-3,4,5,6-tetrahydropyridine-3-carboxylicAcid;2-amino-3,4,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride;146422-39-1;""6-amino-2,3,4,5-tetrahydropyridine-5-carboxylic acid;hydrochloride"";SCHEMBL8307757;XXXQDWQNAKKGDU-UHFFFAOYSA-N;EN300-264525;2-Amino-3,4,5,6-Tetrahydropyridine-3-carboxylic acid HCl;2-amino-3,4,5,6-tetrahydropyridine-3-carboxylicacidhydrochloride"	142.074228	-0.1618000000000002	missing	enammol	pluskal_enammol_5002_B22_id
NENSGINLKGHXBM-UHFFFAOYSA-N	NENSGINLKGHXBM	Cc1c2c(CCC(=O)O)c[nH]c2ccc1	Cc1c2c(CCC(=O)O)c[nH]c2ccc1	3-(4-methyl-1H-indol-3-yl)propanoic acid	3-(4-methyl-1H-indol-3-yl)propanoic acid;151590-25-9;3-(4-Methyl-3-indolyl)propanoic Acid;SCHEMBL15142475;BGA59025;AC4433;MFCD10035275;AKOS022211951;SY193307;3-(4-methyl-1H-indol-3-yl)propanoicacid;CS-0218015;EN300-97627;Z1316679515	203.094629	1.95568	positive	enammol	pluskal_enammol_5002_B22_id
IWSZDSRUSDIUMV-UHFFFAOYSA-N	IWSZDSRUSDIUMV	CC(C)n1nnc(C(=O)O)c1C(F)(F)F	CC(C)n1nnc(C(=O)O)c1C(F)(F)F	1-(propan-2-yl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(propan-2-yl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;1266930-11-3;1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid;1-Isopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;C7H8F3N3O2;SCHEMBL23130844;IWSZDSRUSDIUMV-UHFFFAOYSA-N;AKOS022444734;AT24843;EN300-91005;Z1259400772;1-Isopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylicacid	223.056861	1.46658	negative	enammol	pluskal_enammol_5002_B22_id
LBIXZQALKDMTIT-UHFFFAOYSA-N	LBIXZQALKDMTIT	COc1c2occ(C(=O)O)c2ccc1	COc1c2occ(C(=O)O)c2ccc1	7-methoxy-1-benzofuran-3-carboxylic acid	7-methoxy-1-benzofuran-3-carboxylic acid;344287-58-7;7-methoxybenzofuran-3-carboxylic acid;SCHEMBL7948373;LBIXZQALKDMTIT-UHFFFAOYSA-N;AKOS015008562;7-methoxy-benzofuran-3-carboxylic acid;7-methoxy-1-benzofuran-3-carboxylicacid;EN300-321553;F75146;Z1267805636	192.042259	1.19406	missing	enammol	pluskal_enammol_5002_C3_id
BZQVNBRRLIMNAA-UHFFFAOYSA-N	BZQVNBRRLIMNAA	Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2	Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2	151590-29-3	151590-29-3;3-(6-methyl-1H-indol-3-yl)propanoic acid;3-(6-Methyl-3-indolyl)propanoic Acid;1H-Indole-3-propanoicacid,6-methyl-(9CI);SCHEMBL20119825;DTXSID20651659;BGA59029;AC4434;MFCD09751719;AKOS022211953;1H-Indole-3-propanoic acid, 6-methyl-;SY195973;3-(6-methyl-1H-indol-3-yl)propanoicacid;CS-0217983;EN300-96238;Z1272912333	203.094629	1.95568	positive	enammol	pluskal_enammol_5002_C3_id
JYYMPQMWOVXMDK-UHFFFAOYSA-N	JYYMPQMWOVXMDK	O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1	O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1	56617-43-7	56617-43-7;1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(4-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid;MFCD01569311;MLS000062743;3-Pyrrolidinecarboxylic acid, 1-(4-fluorophenyl)-5-oxo-;4-carboxy-1-(4-fluorophenyl)-2-pyrrolidinone;Oprea1_485102;Oprea1_585069;SCHEMBL2221436;CHEMBL1345646;JYYMPQMWOVXMDK-UHFFFAOYSA-N;HMS2369J14;BBL008521;STK056336;AKOS000144584;AKOS016040991;AS-5683;SMR000071280;BB 0217888;EU-0044053;FT-0676748;EN300-71523;A869887;SR-01000485853;SR-01000485853-1;1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylicacid;1-(4-Fluorophenyl)pyrrolidin-5-one-3-carboxylic acid;Z57700000;1-(4-fluorophenyl)-5-oxo-pyrrolidine-3-carboxylic acid;F0919-1630;1-(4-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR	223.064471	0.88259	both	enammol	pluskal_enammol_5002_C3_id
KOQNISNMBYPFKQ-UHFFFAOYSA-N	KOQNISNMBYPFKQ	O=C(O)Cc1cncs1	O=C(O)Cc1cncs1	2-(Thiazol-5-yl)acetic acid	2-(Thiazol-5-yl)acetic acid;52454-63-4;2-(1,3-thiazol-5-yl)acetic Acid;5-Thiazoleacetic acid;1,3-THIAZOL-5-YLACETIC ACID;MFCD08273036;thiazol-5-yl-acetic acid;5-thiazolacetic acid;MARFEYSREAGENT;thiazol-5-ylacetic acid;2-(Thiazol-5-yl)aceticacid;2-(5-Thiazolyl)acetic Acid;SCHEMBL874465;DTXSID70325196;KOQNISNMBYPFKQ-UHFFFAOYSA-N;CCA45463;AKOS006286485;SB21944;AS-50556;SY107464;CS-0113128;FT-0762353;EN300-100763;P10574;F2100-0037;Z1198176810	143.004099	0.7154900000000002	positive	enammol	pluskal_enammol_5002_C3_id
JLOSUQPSMGZCON-UHFFFAOYSA-N	JLOSUQPSMGZCON	Cc1nn(CC(=O)O)c(C)c1C	Cc1nn(CC(=O)O)c(C)c1C	66053-93-8	66053-93-8;(3,4,5-trimethyl-1H-pyrazol-1-yl)acetic acid;(3,4,5-Trimethyl-pyrazol-1-yl)-acetic acid;2-(3,4,5-Trimethyl-1H-pyrazol-1-yl)acetic acid;2-(3,4,5-trimethylpyrazol-1-yl)acetic acid;MLS000069079;1H-Pyrazole-1-acetic acid, 3,4,5-trimethyl-;CHEMBL1564052;SCHEMBL13066493;DTXSID50349517;JLOSUQPSMGZCON-UHFFFAOYSA-N;HMS1694H06;HMS2410N03;MFCD06011067;STK500601;AKOS000270486;BS-38382;SMR000015274;2-(trimethyl-1H-pyrazol-1-yl)acetic acid;CS-0253655;FT-0679022;EN300-6479882;2-(3,4,5-Trimethyl-1H-pyrazol-1-yl)aceticacid;A867538;Z274553574;(3,4,5-trimethyl-pyrazol-1-yl)-acetic acid, AldrichCPR	168.089878	0.7288300000000001	positive	enammol	pluskal_enammol_5002_C3_id
YHMXJZVGBCACMT-UHFFFAOYSA-N	YHMXJZVGBCACMT	O=C(O)c1cc2nsnc2cc1	O=C(O)c1cc2nsnc2cc1	2,1,3-Benzothiadiazole-5-carboxylic acid	2,1,3-Benzothiadiazole-5-carboxylic acid;16405-98-4;Benzo[c][1,2,5]thiadiazole-5-carboxylic acid;Benzo[1,2,5]thiadiazole-5-carboxylic acid;MFCD01647555;4ddm;2,1,3-Benzothiadiazole-5-carboxylicacid;2??,1,3-benzothiadiazole-5-carboxylic acid;TimTec1_002664;SCHEMBL257289;DTXSID80345128;HMS1541J02;BBL010380;STK712974;AKOS000111661;AKOS002353602;AC-4619;CCG-110494;PS-4267;SDCCGMLS-0065945.P001;NCGC00173877-01;SY039595;[2,1,3]-benzothiadiazole-5-carboxylic acid;BB 0246856;benzo[1,2, 5]thiadiazole-5-carboxylic acid;FT-0609001;Benzo[c][1,2,5]thiadiazole-5-carboxylicacid;EN300-110458;EN300-120216;2lambda4,1,3-benzothiadiazole-5-carboxylic acid;A810532;A810533;SR-01000479438;SR-01000479438-1;W-205931;2,1,3-Benzothiadiazole-5-carboxylic acid, AldrichCPR;Q27451099;F0920-1420;F3099-5682;0HO	179.999348	0.90637	negative	enammol	pluskal_enammol_5002_C3_id
CVIINYKWACEMEQ-UHFFFAOYSA-N	CVIINYKWACEMEQ	CC(C)(C)C(=O)N1CCC(C(=O)O)CC1	CC(C)(C)C(=O)N1CCC(C(=O)O)CC1	1-(2,2-dimethylpropanoyl)piperidine-4-carboxylic acid	1-(2,2-dimethylpropanoyl)piperidine-4-carboxylic acid;147958-90-5;1-Pivaloylpiperidine-4-carboxylic acid;SCHEMBL7307925;DTXSID10368981;BBL008494;MFCD06385043;STK501957;1-Pivaloylpiperidine-4-carboxylicacid;AKOS000264378;SB43706;VS-01934;EN300-12248;F78391;Z85885973;F1909-0048;1-(2,2-DIMETHYLPROPANOYL)-4-PIPERIDINECARBOXYLIC ACID;1-(2,2-dimethylpropanoyl)piperidine-4-carboxylic acid, AldrichCPR;1-(2,2-dimethylpropanoyl)piperidine-4-carboxylic acid(SALTDATA: FREE)	213.136493	1.3557000000000003	both	enammol	pluskal_enammol_5002_C3_id
YCZVPKFKGYJRQL-UHFFFAOYSA-N	YCZVPKFKGYJRQL	COc1ccccc1-n1cc(C(=O)O)ccc1=O	COc1ccccc1-n1cc(C(=O)O)ccc1=O	1-(2-methoxyphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-(2-methoxyphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid;1282027-09-1;1-(2-methoxyphenyl)-6-oxopyridine-3-carboxylic acid;AKOS010996045;EN300-213454;1-(2-methoxyphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylicacid	245.068808	1.7370599999999998	both	enammol	pluskal_enammol_5002_C3_id
ICGZUNNKSIRQNH-UHFFFAOYSA-N	ICGZUNNKSIRQNH	CC(C)(C)CC(=O)N1CCCC1C(=O)O	CC(C)(C)CC(=O)N1CCCC1C(=O)O	1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid	1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid;92010-17-8;(3,3-Dimethylbutanoyl)proline;starbld0034368;SCHEMBL3085600;AKOS000125826;AKOS022260098;EN300-60966;Z239873772	213.136493	1.4982000000000002	both	enammol	pluskal_enammol_5002_C4_id
YQUJKKPVLBKITF-UHFFFAOYSA-N	YQUJKKPVLBKITF	COc1cc2c(cc1)occ2C(=O)O	COc1cc2c(cc1)occ2C(=O)O	23455-49-4	23455-49-4;5-METHOXY-1-BENZOFURAN-3-CARBOXYLIC ACID;5-methoxybenzofuran-3-carboxylic acid;5-methoxybenzo[b]furan-3-carboxylic acid;3-carboxy-5-methoxybenzofuran;3-Benzofurancarboxylic acid, 5-methoxy-;SCHEMBL3375297;YQUJKKPVLBKITF-UHFFFAOYSA-N;DTXSID501285327;BCP21711;5-Methoxy-3-benzofurancarboxylic acid;AKOS002235855;AB25391;3-benzo[b]furancarboxylic acid,5-methoxy-;CS-0132627;EN300-120215;5-METHOXY-1-BENZOFURAN-3-CARBOXYLICACID;Z1255489710	192.042259	1.19406	missing	enammol	pluskal_enammol_5002_C4_id
PFMAFXYUHZDKPY-UHFFFAOYSA-N	PFMAFXYUHZDKPY	O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1	O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1	849217-48-7	849217-48-7;1-((4-Fluorophenyl)carbamoyl)cyclopropanecarboxylic acid;1-(4-Fluorophenylcarbamoyl)cyclopropanecarboxylic acid;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-[(4-fluorophenyl)carbamoyl]cyclopropanecarboxylic acid;8P43N3DM5Y;Cyclopropanecarboxylic acid, 1-[[(4-fluorophenyl)amino]carbonyl]-;MFCD11226313;1-(((4-Fluorophenyl)amino)carbonyl)cyclopropanecarboxylic acid;Cyclopropanecarboxylic acid, 1-(((4-fluorophenyl)amino)carbonyl)-;1-(4-fluoro-phenylcarbamoyl)-cyclopropanecarboxylic acid;1-(4-fluoro-phenylcarbamoyl}-cyclopropanecarboxylic acid;1-{[(4-fluorophenyl)amino]carbonyl}cyclopropanecarboxylic acid;InterMediate of Cabozantinib;UNII-8P43N3DM5Y;SCHEMBL105644;AMY278;1-((4-Fluorophenyl)carbamoyl)cyclopropanecarboxylicacid;DTXSID00610608;PFMAFXYUHZDKPY-UHFFFAOYSA-N;BCP15333;AKOS008151310;CS-W019220;SB17898;AC-29722;DS-14316;SY047869;F1083;FT-0701258;EN300-58849;A848006;J-503319;((4-fluorophenyl)carbamoyl)cyclopropanecarboxylic acid;1-(4-fluorophenylcarbamoyl)-cyclopropanecarboxylic acid;Z877368600;1-((4-fluorophenyl)carbamoyl) -cyclopropanecarboxylic acid;1-((4-fluorophenyl)carbamoyl)-cyclopropanecarboxylic acid;1-((4-fluorophenyl)carbamoyl)cyclopropane carboxylic acid;1-(4-fluorophenylaminocarbonyl)cyclopropanecarboxylic acid	223.064471	1.2483899999999997	both	enammol	pluskal_enammol_5002_C4_id
AKIUYHHBFACIEZ-UHFFFAOYSA-N	AKIUYHHBFACIEZ	Cc1cc2c(cc1)[nH]cc2CCC(=O)O	Cc1cc2c(cc1)[nH]cc2CCC(=O)O	7394-79-8	7394-79-8;3-(5-methyl-1H-indol-3-yl)propanoic acid;3-(5-Methyl-3-indolyl)propanoic Acid;MFCD10035276;5-Methyl-1H-indole-3-propanoic Acid;SCHEMBL3052924;AKIUYHHBFACIEZ-UHFFFAOYSA-N;DTXSID301292128;AC6721;AKOS022211952;AS-64469;SY196118;3-(5-methyl-1H-indol-3-yl)propanoicacid;EN300-96546;A916482;Z1276694079	203.094629	1.95568	missing	enammol	pluskal_enammol_5002_C4_id
YZDILIKIHKVAHO-UHFFFAOYSA-N	YZDILIKIHKVAHO	CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)O	CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)O	851288-57-8	851288-57-8;6-Cyclopropyl-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;6-Cyclopropyl-1-isopropyl-1H-pyrazolo-[3,4-b]pyridine-4-carboxylic acid;6-cyclopropyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;MFCD06378235;MLS000761138;SCHEMBL309746;CHEMBL1496114;YZDILIKIHKVAHO-UHFFFAOYSA-N;DTXSID401331171;HMS1728C09;HMS2752L18;BJB28857;BBL030505;STK352047;AKOS000199309;AS-39949;SMR000365263;CS-0224247;FT-0750257;EN300-11844;AB00654673-02;A937673;Z56643554;6-Cyclopropyl-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid;1-(1-methylethyl)-6-(cyclopropyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;6-Cyclopropyl-1-(1-methylethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	245.116427	2.04996	both	enammol	pluskal_enammol_5002_C4_id
FJPHBZNCWOYBDN-UHFFFAOYSA-N	FJPHBZNCWOYBDN	CC(C)c1nn(C)c(C(=O)O)c1	CC(C)c1nn(C)c(C(=O)O)c1	78208-73-8	78208-73-8;3-Isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid;1-Methyl-3-(Propan-2-Yl)-1H-Pyrazole-5-Carboxylic Acid;2-methyl-5-propan-2-ylpyrazole-3-carboxylic acid;5-Isopropyl-2-methyl-2H-pyrazole-3-carboxylic acid;1-METHYL-3-ISOPROPYL-1H-PYRAZOLE-5-CARBOXYLICACID;MFCD07186363;1H-Pyrazole-5-carboxylicacid, 1-methyl-3-(1-methylethyl)-;SCHEMBL316007;F3379-0351;AMY6448;DTXSID70390127;FJPHBZNCWOYBDN-UHFFFAOYSA-N;HMS1697K17;BBL012443;STK392523;AKOS000275839;VS-03347;BB 0219177;CS-0055093;FT-0687728;EN300-96948;A851406;3-Isopropyl-1-methyl-1H-pyrazole-5-carboxylicacid;Z431973754;3-Isopropyl-1-methyl-1H-pyrazole-5-carboxylic acid, AldrichCPR	168.089878	1.13228	both	enammol	pluskal_enammol_5002_C4_id
CIVNBJPTGRMGRS-UHFFFAOYSA-N	CIVNBJPTGRMGRS	O=C(O)c1n[nH]c(C(F)(F)F)c1	O=C(O)c1n[nH]c(C(F)(F)F)c1	129768-28-1	129768-28-1;5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid;3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid;5-Trifluoromethyl-2H-pyrazole-3-carboxylic acid;5-Trifluoromethyl-1H-pyrazole-3-carboxylic acid;1H-Pyrazole-3-carboxylic acid, 5-(trifluoromethyl)-;3-(Trifluoromethyl)pyrazole-5-carboxylic Acid;MFCD03094951;5-Trifluoromethylpyrazole-3-carboxylic acid;3-Trifluoromethyl-1H-pyrazole-5-carboxylic acid;SCHEMBL1498674;DTXSID10400653;MFCD03074352;STK349145;AKOS000302228;AKOS000308403;AB13065;AM91689;KD-0237;SY014176;BB 0237694;BB 0260773;CS-0042230;FT-0691942;EN300-83633;5-Trifluoromethyl-2H-pyrazole-3-carboxylicacid;5-trifluoromethyl-2 h-pyrazole-3-carboxylic acid;5-Trifluoromethyl-2H-pyrazole-3-carboxylic  acid;A853764;J-005713;J-516435;1H-Pyrazole-5-carboxylic acid, 3-(trifluoromethyl)-;F8889-0856;Z1998636600;5-(TRIFLUOROMETHYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID;3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid (IN-E8S72);5-(Trifluoromethyl)-1H-pyrazole-3-carboxylic acid, AldrichCPR;5-Trifluoromethyl-2H-pyrazole-3-carboxylic acid, AldrichCPR	180.014662	1.01728	missing	enammol	pluskal_enammol_5002_C4_id
LRKCFWRBMYJRIK-UHFFFAOYSA-N	LRKCFWRBMYJRIK	O=C(O)CC1CCC(=O)N1	O=C(O)CC1CCC(=O)N1	2-(5-oxopyrrolidin-2-yl)acetic acid	2-(5-oxopyrrolidin-2-yl)acetic acid;64520-53-2;2-Pyrrolidineacetic acid, 5-oxo-;(5-OXOPYRROLIDIN-2-YL)ACETIC ACID;(5-Oxo-2-pyrrolidinyl)acetic acid;MFCD09040737;2-Oxo-5-pyrrolidinylessig;CHEMBL358255;SCHEMBL2558286;DTXSID60274785;2-(5-oxopyrrolidin-2-yl)aceticacid;2-(5-Oxo-2-pyrrolidinyl)acetic Acid;AKOS009132943;AT18838;SB45735;SB46808;BS-13281;SY187734;CS-0208149;EN300-68203;F8887-4128	143.058243	-0.2602999999999999	both	enammol	pluskal_enammol_5002_C4_id
ZUNGQBVJRKUYJD-UHFFFAOYSA-N	ZUNGQBVJRKUYJD	O=C(O)c1c(C(F)F)n2ncnc2nc1	O=C(O)c1c(C(F)F)n2ncnc2nc1	1160246-22-9	1160246-22-9;7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid;7-(difluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid;MFCD11215381;STK510278;AKOS005169163;CS-0264309;EN300-92566;Z1263738460;7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylicacid	214.030232	0.4364699999999999	both	enammol	pluskal_enammol_5002_C5_id
PXLUEXMNBAAHQI-UHFFFAOYSA-N	PXLUEXMNBAAHQI	CCC1NCCC1C(=O)O	CCC1NCCC1C(=O)O	2-ethylpyrrolidine-3-carboxylic acid	"2-ethylpyrrolidine-3-carboxylic acid;1469795-66-1;2-ethylpyrrolidine-3-carboxylicacid;EN300-192306;2-ethylpyrrolidine-3-carboxylic acid hydrochloride;1803595-54-1;""2-ethylpyrrolidine-3-carboxylic acid;hydrochloride"";2-ethylpyrrolidine-3-carboxylicacidhydrochloride;EN300-213758;Z2096659316"	143.094629	0.4591	positive	enammol	pluskal_enammol_5002_C5_id
GARVQEXMFKOXRF-UHFFFAOYSA-N	GARVQEXMFKOXRF	Cc1cc(C(=O)O)c2cnn(C3CCCC3)c2n1	Cc1cc(C(=O)O)c2cnn(C3CCCC3)c2n1	1-cyclopentyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	1-cyclopentyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;934156-43-1;MFCD06805332;1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;BBL013102;STK350131;AKOS000148041;CCG-320695;VS-03667;CS-0264383;EN300-92682	245.116427	2.01518	both	enammol	pluskal_enammol_5002_C5_id
VRJSLGVOQZNZCJ-UHFFFAOYSA-N	VRJSLGVOQZNZCJ	O=C(O)c1c(F)cc2occc2c1	O=C(O)c1c(F)cc2occc2c1	6-fluoro-1-benzofuran-5-carboxylic acid	6-fluoro-1-benzofuran-5-carboxylic acid;1896414-09-7;AKOS034131904;6-fluoro-1-benzofuran-5-carboxylicacid;EN300-1590086;Z2732558618	180.022272	1.78697	missing	enammol	pluskal_enammol_5002_C5_id
OVOBLZVNLBPYGO-UHFFFAOYSA-N	OVOBLZVNLBPYGO	Cc1c(CCC(=O)O)cnn1C	Cc1c(CCC(=O)O)cnn1C	3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid	3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;1006446-62-3;3-(1,5-Dimethyl-1H-pyrazol-4-yl)-propionic acid;3-(1,5-dimethylpyrazol-4-yl)propanoic acid;STK347022;AKOS000302318;CS-0224421;EN300-119326;F83102;3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoicacid;F2169-0849;Z1198165071	168.089878	0.6362999999999999	positive	enammol	pluskal_enammol_5002_C5_id
BWJKELIYCFNOEB-UHFFFAOYSA-N	BWJKELIYCFNOEB	CC(C(=O)O)c1cn(C)c2ccccc12	CC(C(=O)O)c1cn(C)c2ccccc12	2-(1-methyl-1H-indol-3-yl)propanoic acid	2-(1-methyl-1H-indol-3-yl)propanoic acid;72228-39-8;2-(1-methylindol-3-yl)propanoic Acid;1H-Indole-3-aceticacid,-alpha-,1-dimethyl-(9CI);SCHEMBL2687045;BWJKELIYCFNOEB-UHFFFAOYSA-N;AKOS022538548;2-(1-methyl-1H-indol-3-yl)propanoicacid;EN300-152747;Z1508922062	203.094629	1.88327	positive	enammol	pluskal_enammol_5002_C5_id
HUJIRQKJJFAXHV-UHFFFAOYSA-N	HUJIRQKJJFAXHV	O=C(O)C1CCCN1Cc1ccc(F)cc1	O=C(O)C1CCCN1Cc1ccc(F)cc1	1-(4-fluorobenzyl)pyrrolidine-2-carboxylic acid	1-(4-fluorobenzyl)pyrrolidine-2-carboxylic acid;1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic Acid;1026725-31-4;(4-Fluorobenzyl)proline;starbld0010001;SCHEMBL2027597;BRB72531;AKOS009113427;CS-0263408;EN300-86681;Z228588516	223.100857	1.81999	positive	enammol	pluskal_enammol_5002_C5_id
NMPZORNFAZEDNF-UHFFFAOYSA-N	NMPZORNFAZEDNF	O=C(O)c1c(CO)c2ccccc2o1	O=C(O)c1c(CO)c2ccccc2o1	3-(hydroxymethyl)-1-benzofuran-2-carboxylic acid	3-(hydroxymethyl)-1-benzofuran-2-carboxylic acid;38281-61-7;NSC321115;DTXSID20317829;AKOS008124336;NSC 321115;NSC-321115;CS-0253428;EN300-64337;3-(hydroxymethyl)-1-benzofuran-2-carboxylicacid;Z385458048	192.042259	1.08546	both	enammol	pluskal_enammol_5002_C5_id
XTWDDHNVKGTPLR-UHFFFAOYSA-N	XTWDDHNVKGTPLR	CC(C)Cn1nccc1C(=O)O	CC(C)Cn1nccc1C(=O)O	1-ISOBUTYL-1H-PYRAZOLE-5-CARBOXYLIC ACID	1-ISOBUTYL-1H-PYRAZOLE-5-CARBOXYLIC ACID;1006493-85-1;1-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid;MFCD06805234;2-(2-methylpropyl)pyrazole-3-carboxylic acid;SCHEMBL14108796;BBL040292;STK350120;AKOS000308839;AS-48375;CS-0217914;EN300-92741;F30588;1-ISOBUTYL-1H-PYRAZOLE-5-CARBOXYLICACID;F8881-2326;Z1198171396	168.089878	1.18259	both	enammol	pluskal_enammol_5002_C6_id
TXCGAZHTZHNUAI-UHFFFAOYSA-N	TXCGAZHTZHNUAI	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	clofibric acid	"clofibric acid;882-09-7;2-(4-Chlorophenoxy)-2-methylpropanoic acid;Chlorofibrinic acid;2-(4-CHLOROPHENOXY)-2-METHYLPROPIONIC ACID;Clofibrin;Clofibrinic acid;Chlorfibrinic acid;PCIB;Chlorophibrinic acid;2-(p-Chlorophenoxy)-2-methylpropionic acid;Clofibrate free acid;2-(4-Chlorophenoxy)isobutyric Acid;Clofibrinsaeure;Regadrin;Regulipid;PCPIB;Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-;4-CPIB;2-(p-Chlorophenoxy)isobutyric acid;NSC-1149;alpha-(p-Chlorophenoxy)isobutyric acid;Acido clofibrico;Acide clofibrique;Acidum clofibricum;NSC 1149;Acetic acid, (p-chlorophenoxy)dimethyl-;MFCD00004192;p-(2,4-Chlorophenoxy)isobutyric acid;Acide (p-chlorophenoxy)-2 methyl-2 propionique;Propionic acid, 2-(p-chlorophenoxy)-2-methyl-;BRN 1874067;alpha-(4-Chlorophenoxy)-alpha-methylpropionic acid;4-Chlorophenoxy-iso-butyrcc Acid;CHEMBL683;4-Chlorophenoxy isobutyric acid;(p-Chlorophenoxy)isobutyric acid;DTXSID1040661;4-(Chlorophenoxy)isobutyric acid;CHEBI:34648;53PF01Q249;Clofibric acid (INN);NCGC00016547-06;.alpha.-(4-Chlorophenoxy)isobutyric acid;.alpha.-(p-Chlorophenoxy)isobutyric acid;CAS-882-09-7;2-(p-Chlorophenoxy)-2-methylpropanoic acid;2-(4-chloranylphenoxy)-2-methyl-propanoic acid;CLOFIBRIC ACID [INN];Acidum chlorphibricum;.alpha.-(4-Chlorophenoxy)-.alpha.-methylpropionic acid;DTXCID9020661;p-Chlorophenoxyisobutyric Acid;Clofibrinsaeure [German];2-(4-Chlorophenoxy)-2-methylpropionic acid 10 microg/mL in Acetonitrile;Clofibric acid [INN:DCF];SMR000677911;(Chlorophenoxy)isobutyric acid;Acide clofibrique [INN-French];Acido clofibrico [INN-Spanish];Acidum clofibricum [INN-Latin];SR-01000597447;EINECS 212-925-9;4-(Chlorophenoxy)isobutyric acid (VAN);clofibric-acid;CCRIS 9254;UNII-53PF01Q249;NSC1149;Prestwick_39;E0O;Acide (p-chlorophenoxy)-2 methyl-2 propionique [French];Spectrum_000160;Tocris-0825;Prestwick0_000783;Prestwick1_000783;Prestwick2_000783;Prestwick3_000783;Spectrum2_000157;Spectrum3_000356;Spectrum4_000293;Spectrum5_001569;Spectrum5_001985;2-(p-Chlorophenoxy)-2-methyl-propionic acid;alpha-(4-(Chlorphenoxy)-2-methylpropionsaeure;CLOFIBRIC ACID [MI];BSPBio_000886;BSPBio_002051;KBioGR_000846;KBioSS_000640;MLS001183705;MLS001336023;MLS001336024;MLS002153998;DivK1c_000226;SCHEMBL102826;SPECTRUM1500195;SPBio_000294;SPBio_002825;BPBio1_000976;CLOFIBRIC ACID [WHO-DD];p-chloro phenoxy isobutyric acid;BDBM28699;HMS500L08;KBio1_000226;KBio2_000640;KBio2_003208;KBio2_005776;KBio3_001271;NINDS_000226;HMS1570M08;HMS1920O17;HMS2097M08;HMS2236F05;HMS3266H12;HMS3373E14;HMS3411N07;HMS3652B13;HMS3675N07;HMS3714M08;Pharmakon1600-01500195;ALBB-000895;BCP13968;HY-B1415;2-(p-chlorophenoxy) isobutyric acid;Tox21_110486;Tox21_301680;BBL009445;CCG-38959;NSC756697;s4207;STK141126;AKOS000109304;p-chlorophenoxy-2-methylpropionic acid;Tox21_110486_1;CS-4700;HS-0042;NSC-756697;IDI1_000226;NCGC00016547-01;NCGC00016547-02;NCGC00016547-03;NCGC00016547-04;NCGC00016547-05;NCGC00016547-08;NCGC00016547-09;NCGC00024807-01;NCGC00024807-02;NCGC00024807-03;NCGC00024807-04;NCGC00024807-05;NCGC00255701-01;AC-15616;AC-31448;2-(4-Chlorophenoxy)-2-methylpropanoicacid;SBI-0051317.P002;2-methyl-2-(4-chlorophenoxy)propionic acid;DB-057048;AB00051950;BB 0244890;Clofibric acid, analytical reference material;FT-0623988;FT-0665115;SW196355-3;2-(4-chlorophenoxy)-2-methyl-propionic acid;2-(p-chloro-phenoxy)-2-methyl-propionic acid;EN300-18267;2-(4-Chloro-phenoxy)-2-methyl-propionic acid;A16463;D07723;F16050;2-(4-Chloro-phenoxy)-2-methyl-propionic  acid;AB00051950_08;AB00051950_09;2-(p-Chlorophenoxy)-2-methylpropionic acid, 97%;A842499;AS-871/13465032;Propanoic acid, 2-methyl, 2-(4-chlorophenyloxy);Q3080279;SR-01000597447-1;SR-01000597447-2;SR-01000597447-5;SR-01000597447-6;W-100413;BRD-K19111024-001-05-0;BRD-K19111024-001-10-0;BRD-K19111024-001-17-5;Z57727844;""2-(4-Chlorophenoxy)-2-methylpropionic acid;Clofibric acid"";2-(4-Chlorophenoxy)-2-methylpropionic acid 100 microg/mL in Acetonitrile"	214.039672	2.11959	negative	enammol	pluskal_enammol_5002_C6_id
SRGOJUDAJKUDAZ-UHFFFAOYSA-N	SRGOJUDAJKUDAZ	NC(CC1CCC1)C(=O)O	NC(CC1CCC1)C(=O)O	2-Amino-3-cyclobutylpropanoic acid	"2-Amino-3-cyclobutylpropanoic acid;4426-06-6;DL-Cyclobutylalanine;3-cyclobutylalanine;(r)-3-cyclobutylalanine;MFCD09264348;MFCD09836126;Cyclobutanealanine;3-cyclobutyl-DL-alanine;SCHEMBL841679;DTXSID80621232;2-Amino-3-cyclobutylpropanoicacid;SRGOJUDAJKUDAZ-UHFFFAOYSA-N;CS-B1084;MFCD09264349;AKOS014316407;AB88571;AS-38616;SY239699;SY254797;FT-0694620;EN300-189073;F8888-5303;2-amino-3-cyclobutylpropanoic acid hydrochloride;681128-35-8;""2-amino-3-cyclobutylpropanoic acid;hydrochloride"";SCHEMBL6822769;MFCD22741722;AKOS026742984;PS-17979;SY166545;FT-0715199;2-amino-3-cyclobutylpropanoicacidhydrochloride;E73601;EN300-193188;Z2306604307"	143.094629	0.5884999999999998	positive	enammol	pluskal_enammol_5002_C6_id
ZQUILKCZQCKRHK-UHFFFAOYSA-N	ZQUILKCZQCKRHK	O=C(O)C1CCCCCS1(=O)=O	O=C(O)C1CCCCCS1(=O)=O	1,1-Dioxothiepane-2-carboxylic acid	1,1-Dioxothiepane-2-carboxylic acid;1783717-45-2;1,1-dioxo-1lambda6-thiepane-2-carboxylic acid;EN300-6499531	192.04563	0.4284000000000001	negative	enammol	pluskal_enammol_5002_C6_id
REGDFICWYLWJDF-UHFFFAOYSA-N	REGDFICWYLWJDF	CC(C)Cn1nnc2c1CC(C(=O)O)CC2	CC(C)Cn1nnc2c1CC(C(=O)O)CC2	1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-6-carboxylic acid	1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-6-carboxylic acid;2044872-28-6;3-(2-methylpropyl)-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid;AKOS033982913;EN300-312118;Z2602644328;1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-6-carboxylicacid	223.132077	1.0141799999999996	both	enammol	pluskal_enammol_5002_C6_id
CNGNGGBYKPBLCU-UHFFFAOYSA-N	CNGNGGBYKPBLCU	O=C(O)c1coc2c1cc(F)cc2	O=C(O)c1coc2c1cc(F)cc2	147373-09-9	147373-09-9;5-FLUORO-1-BENZOFURAN-3-CARBOXYLIC ACID;5-fluorobenzofuran-3-carboxylic acid;5-Fluorobenzofuran-3-carboxylicacid;SCHEMBL6614160;CNGNGGBYKPBLCU-UHFFFAOYSA-N;AKOS014775953;AB76600;AT35315;KS-10447;EN300-255780;Z1262556214	180.022272	1.78697	negative	enammol	pluskal_enammol_5002_C6_id
KWULESULVXCFJM-UHFFFAOYSA-N	KWULESULVXCFJM	O=C(O)C1(c2cc(OC(F)(F)F)ccc2)CC1	O=C(O)C1(c2cc(OC(F)(F)F)ccc2)CC1	1260741-41-0	1260741-41-0;1-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid;SCHEMBL21826168;KWULESULVXCFJM-UHFFFAOYSA-N;DTXSID301185272;EN300-266090;1-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylicacid;Cyclopropanecarboxylic acid, 1-[3-(trifluoromethoxy)phenyl]-	246.050379	2.18428	negative	enammol	pluskal_enammol_5002_C6_id
NCHHYGWGXAVANC-UHFFFAOYSA-N	NCHHYGWGXAVANC	CCn1cc(CC(=O)O)c2ccccc21	CCn1cc(CC(=O)O)c2ccccc21	2-(1-ethyl-1H-indol-3-yl)acetic acid	2-(1-ethyl-1H-indol-3-yl)acetic acid;58690-18-9;2-(1-ethylindol-3-yl)acetic acid;(1-ethyl-1H-indol-3-yl)acetic acid;N-Ethyl-3-indoleacetic acid;n-ethyl-indole-3-acetic acid;SCHEMBL3743075;DTXSID20424663;NCHHYGWGXAVANC-UHFFFAOYSA-N;HMS1700N07;MFCD07401792;AKOS000262646;CCG-353455;LS-11305;CS-0252659;EN300-61125;Z335289908	203.094629	1.80517	positive	enammol	pluskal_enammol_5002_C6_id
JWZQJTGQFHIRFQ-UHFFFAOYSA-N	JWZQJTGQFHIRFQ	O=C(O)c1cc2c(cc1)OCCO2	O=C(O)c1cc2c(cc1)OCCO2	4442-54-0	"4442-54-0;2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;1,4-Benzodioxane-6-carboxylic acid;2,3-dihydrobenzo[b][1,4]dioxine-6-carboxylic acid;2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid;3,4-(Ethylenedioxy)benzoic acid;3,4-ethylenedioxybenzoic acid;CHEMBL236029;2,3-Dihydrobenzo[1,4]dioxine-6-carboxylic acid;MFCD00463509;1,4-benzodioxin-6-carboxylic acid, 2,3-dihydro-;MLS000551311;2,3-Dihydro-1,4-benzodioxine-6-carboxylicacid;1,4-BENZODIOXAN-6-CARBOXYLIC ACID;ChemDiv1_000021;EC-000.1427;2H,3H-benzo[e]1,4-dioxane-6-carboxylic acid;Oprea1_263507;Oprea1_707194;SCHEMBL619634;HMS587A21;DTXSID00374511;HMS2156G06;HMS3316C04;BBL038036;BDBM50371170;benzo(1,4)dioxan-6-carboxylic acid;STK397460;AKOS000114554;AB06147;AC-7216;CS-W002623;HY-W002623;PS-4245;SDCCGMLS-0065910.P001;SMR000145237;SY005169;1,4-Benzodioxane-6-carboxylic acid, 97%;A7053;AM20040487;B3764;BB 0221139;EU-0033489;FT-0609639;EN300-00127;2,3-Dihydro-1,4-Benxodioxiane-6-carboxylic acid;2,3-dihydrobenzo-[1,4]dioxine-6-carboxylic acid;SR-01000389779;2,3-dihydro benzo[b][1,4]dioxin-6-carboxylic acid;J-507007;SR-01000389779-1;Z56839661;F0346-1855;""2,3-dihydrobenzo[b][1,4]dioxine-6-carboxylic acid;2,3-Dihydro-1,4-benzodioxine-6-carboxylic acid"""	180.042259	0.1764699999999999	missing	enammol	pluskal_enammol_5002_C7_id
UBAZPZJVHDVJLY-UHFFFAOYSA-N	UBAZPZJVHDVJLY	CCC(O)(C(=O)O)c1cc(Cl)ccc1	CCC(O)(C(=O)O)c1cc(Cl)ccc1	2-(3-chlorophenyl)-2-hydroxybutanoic acid	2-(3-chlorophenyl)-2-hydroxybutanoic acid;1249633-28-0;MFCD14601969;AKOS010488129;2-(3-chlorophenyl)-2-hydroxybutanoicacid;BS-12498;CS-0238699;EN300-199604;Z788000402	214.039672	1.96749	negative	enammol	pluskal_enammol_5002_C7_id
CMOMJMNYQSUZIP-UHFFFAOYSA-N	CMOMJMNYQSUZIP	Cc1nn(C)cc1CCC(=O)O	Cc1nn(C)cc1CCC(=O)O	3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid	3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid;1006490-35-2;3-(1,3-Dimethyl-1H-pyrazol-4-yl)-propionic acid;3-(1,3-dimethylpyrazol-4-yl)propanoic acid;BBL038063;MFCD04970955;STK347021;AKOS000164347;SB74020;CS-0261222;EN300-77719;3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoicacid;Z316174674	168.089878	0.6363000000000001	positive	enammol	pluskal_enammol_5002_C7_id
RKZXXMAQKMOZLK-UHFFFAOYSA-N	RKZXXMAQKMOZLK	O=C(O)c1c(C(F)(F)F)cc(Cl)cc1	O=C(O)c1c(C(F)(F)F)cc(Cl)cc1	4-Chloro-2-(trifluoromethyl)benzoic acid	4-Chloro-2-(trifluoromethyl)benzoic acid;142994-09-0;Benzoic acid, 4-chloro-2-(trifluoromethyl)-;MFCD03094162;SCHEMBL427243;DTXSID40378755;AC1914;BBL100441;STL554235;4-chloro-2-trifluoromethylbenzoic acid;AKOS005254513;AM61309;CS-W013059;4-Chloro-2-(trifluoromethyl)benzoicacid;DS-14789;SY023232;C3285;FT-0702993;EN300-128768;4-Chloro-alpha,alpha,alpha-trifluoro-o-toluic Acid	223.985192	2.9475800000000003	negative	enammol	pluskal_enammol_5002_C7_id
MKCURZWODSHALM-UHFFFAOYSA-N	MKCURZWODSHALM	O=C(O)c1cc2c(cc1)n(CC1CCCO1)cn2	O=C(O)c1cc2c(cc1)n(CC1CCCO1)cn2	1-(Oxolan-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid	1-(Oxolan-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid;943113-44-8;1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid;AKOS000349793;AKOS016282702;BB 0217959;CS-0118973;EN300-239517;F2158-0644;1-(Tetrahydro-2-furanylmethyl)-1h-benzimidazole-5-carboxylic acid;1-(tetrahydrofuran-2-ylmethyl)-1H-benzimidazole-5-carboxylic acid;1-[(oxolan-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxylic acid	246.100442	1.43037	positive	enammol	pluskal_enammol_5002_C7_id
ZBQZHPMNUYMXKR-UHFFFAOYSA-N	ZBQZHPMNUYMXKR	O=C(O)CC1CCCS(=O)(=O)C1	O=C(O)CC1CCCS(=O)(=O)C1	1340400-77-2	1340400-77-2;2-(1,1-dioxo-1lambda6-thian-3-yl)acetic acid;2-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)acetic acid;2-(1,1-dioxothian-3-yl)acetic acid;AKOS013223691;CS-W023144;2-(1,1-dioxo-1lambda6-thian-3-yl)aceticacid;D77936;EN300-220676;Z1172094779	192.04563	0.2859	negative	enammol	pluskal_enammol_5002_C7_id
OPFURXRZISKMJV-UHFFFAOYSA-N	OPFURXRZISKMJV	O=C(O)C1CCCCCN1	O=C(O)C1CCCCCN1	Azepane-2-carboxylic acid	"Azepane-2-carboxylic acid;5227-53-2;MFCD00457600;1H-Azepine-2-carboxylic acid, hexahydro-;2-azepanecarboxylic acid;NSC86359;Azepane-2-carboxylicacid;azepan-2-carboxylic acid;SCHEMBL978379;Azacycloheptane-2-carboxylic acid;DTXSID00292887;hexahydro-1h-azepine-2-carboxylic;OPFURXRZISKMJV-UHFFFAOYSA-N;HMS1581F08;BCP23269;CCG-40541;NSC 86359;NSC-86359;AKOS010152721;AC-22533;BS-13291;SY033263;AM20100286;CS-0054144;FT-0743172;FT-0773394;EN300-50636;I10217;Q-103574;azepane-2-carboxylic acid hydrochloride;5227-52-1;""azepane-2-carboxylic acid;hydrochloride"";Azepane-2-carboxylic acid HCl;MFCD31668363;Cambridge id 5110018;DTXSID60385168;Azepane-2-carboxylicAcidHydrochloride;MFCD00457601;AKOS023833811;SB45226;SY344453;CS-0217703;EN300-82395;Azepane-2-carboxylic acid hydrochloride, AldrichCPR;(S)HEXAHYDRO-1H-AZEPINE-2-CARBOXYLIC ACID HCL;Z1250132361"	143.094629	0.6032	positive	enammol	pluskal_enammol_5002_C7_id
ITGAJZHXKNHAMK-UHFFFAOYSA-N	ITGAJZHXKNHAMK	Cc1c2[nH]cc(CCC(=O)O)c2ccc1	Cc1c2[nH]cc(CCC(=O)O)c2ccc1	3-(7-methyl-1h-indol-3-yl)propanoic acid	3-(7-methyl-1h-indol-3-yl)propanoic acid;33035-77-7;3-(7-Methyl-3-indolyl)propanoic Acid;NSC153679;SCHEMBL10678420;DTXSID60302799;AC5909;MFCD10035277;AKOS022211954;NSC-153679;SY193559;3-(7-methyl-1h-indol-3-yl)propanoicacid;CS-0217781;EN300-84531;Z1251197519	203.094629	1.95568	positive	enammol	pluskal_enammol_5002_C7_id
BQQJATHOMQIZIW-UHFFFAOYSA-N	BQQJATHOMQIZIW	CNC(=O)c1ncc(C(=O)O)cc1	CNC(=O)c1ncc(C(=O)O)cc1	6-(methylcarbamoyl)pyridine-3-carboxylic acid	6-(methylcarbamoyl)pyridine-3-carboxylic acid;170464-32-1;6-(Methylcarbamoyl)nicotinic acid;SCHEMBL2113530;BQQJATHOMQIZIW-UHFFFAOYSA-N;AKOS009301932;NCGC00328576-01;6-(methylcarbamoyl)pyridine-3-carboxylicacid;EN300-69027;AB00807118-03;6-[(methylamino)-carbonyl]-3-pyridinecarboxylic acid;Z370745496	180.053492	0.0299799999999996	both	enammol	pluskal_enammol_5002_C8_id
PZDIVDDFLGKWID-UHFFFAOYSA-N	PZDIVDDFLGKWID	CC(C)Oc1c(Cl)cc(C(=O)O)cn1	CC(C)Oc1c(Cl)cc(C(=O)O)cn1	5-Chloro-6-isopropoxynicotinic acid	5-Chloro-6-isopropoxynicotinic acid;187401-45-2;5-chloro-6-propan-2-yloxypyridine-3-carboxylic acid;5-chloro-6-(propan-2-yloxy)pyridine-3-carboxylic acid;MFCD09811921;3-Pyridinecarboxylic  acid,  5-chloro-6-(1-methylethoxy)-;5-Chloro-6-isopropoxynicotinicacid;SCHEMBL404384;DTXSID00592495;PZDIVDDFLGKWID-UHFFFAOYSA-N;5-chloro-6-isopropoxy-nicotinic acid;AKOS000162732;AS-44142;SY177836;CS-0143654;EN300-50569;A880583;Z285179436;5-chloro-6-[(1-methylethyl)oxy]-3-pyridinecarboxylic acid;5-Chloro-6-[(propan-2-yl)oxy]pyridine-3-carboxylic acid;5-chloro-6[(1-methylethyl)oxy]-3-pyridinecarboxylic acid	215.034921	1.70328	negative	enammol	pluskal_enammol_5002_C8_id
QNGRDARNLFTZBH-UHFFFAOYSA-N	QNGRDARNLFTZBH	Cn1c(=O)[nH]c2c1cc(C(=O)O)cc2	Cn1c(=O)[nH]c2c1cc(C(=O)O)cc2	863564-77-6	863564-77-6;3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid;3-methyl-2-oxo-1H-benzimidazole-5-carboxylic acid;3-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acid;SCHEMBL1759132;QNGRDARNLFTZBH-UHFFFAOYSA-N;AKOS017532437;CS-W004191;D77649;EN300-115492;Z1262520397;3-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid;3-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylicacid	192.053492	0.98156	both	enammol	pluskal_enammol_5002_C8_id
CWYRBBYXHPMQBP-UHFFFAOYSA-N	CWYRBBYXHPMQBP	CC(C)(C)c1c(C(=O)O)cn[nH]1	CC(C)(C)c1c(C(=O)O)cn[nH]1	1152540-42-5	1152540-42-5;3-(tert-Butyl)-1H-pyrazole-4-carboxylic acid;5-tert-butyl-1H-pyrazole-4-carboxylic acid;3-tert-Butyl-1H-pyrazole-4-carboxylic acid;SCHEMBL13373959;CWB54042;AKOS009246143;AKOS022475346;AT16018;CCG-352052;TS-02278;CS-0133678;3-(tert-Butyl)-1H-pyrazole-4-carboxylicacid;EN300-223460;1H-Pyrazole-4-carboxylic acid, 3-(1,1-dimethylethyl)-;Z2216314136	168.089878	1.29598	positive	enammol	pluskal_enammol_5002_C8_id
JUBPXNHDNQHKKG-UHFFFAOYSA-N	JUBPXNHDNQHKKG	O=C(O)c1cnc2ccc(Cl)cn2c1=O	O=C(O)c1cnc2ccc(Cl)cn2c1=O	7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid	7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid;217181-68-5;7-chloro-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;BBL031418;STL251320;AKOS000141184;EN300-118403;7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylicacid	223.99887	1.6770699999999998	missing	enammol	pluskal_enammol_5002_C8_id
IWNHLYGNTGDUNG-UHFFFAOYSA-N	IWNHLYGNTGDUNG	O=C(O)c1cnc(-c2cc3c(cc2)OCC3)s1	O=C(O)c1cnc(-c2cc3c(cc2)OCC3)s1	2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid	2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid;1157331-90-2;SCHEMBL6246566;STL302053;AKOS009988616;CS-0223233;EN300-114426;Z448237394;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylicacid	247.030314	1.49135	both	enammol	pluskal_enammol_5002_C8_id
XBPKRVHTESHFAA-UHFFFAOYSA-N	XBPKRVHTESHFAA	NC(C(=O)O)C1CCCC1	NC(C(=O)O)C1CCCC1	2-amino-2-cyclopentylacetic acid	"2-amino-2-cyclopentylacetic acid;933-95-9;Cyclopentaneglycine;Cyclopentaneacetic acid, alpha-amino-;D-Cyclopentylglycine;2-cyclopentylglycine;alpha-Aminocyclopentaneacetic acid;Amino-cyclopentyl-acetic acid;DL-cyclopentylglycine;MFCD09264351;NSC-12751;amino(cyclopentyl)acetic acid;DL-2-Cyclopentylglycine;MFCD03788075;MFCD03788076;NSC12751;2521-82-6;2-cyclopentyl-DL-glycine;UU47F8DM2N;SCHEMBL623280;2-amino-2-cyclopentylaceticacid;BERBERINECHLORIDEDIHYDRATE;DTXSID70918522;alpha-Amino-cyclopentaneacetic acid;AMY22039;AKOS000189969;AKOS016344416;AB15907;AB15910;CS-W021543;HY-W040803;SB40032;DS-18429;PD196595;SY007465;SY110328;SY111496;BB 0261558;FT-0600054;FT-0651901;FT-0693031;A21852;EN300-145270;2-Amino-2-cyclopentylacetic acid (H-DL-Gly(cPent)-OH);F2124-1141;2-amino-2-cyclopentylacetic acid hydrochloride;503619-25-8;Amino-cyclopentyl-acetic acid hydrochloride;""2-amino-2-cyclopentylacetic acid;hydrochloride"";SCHEMBL5197699;Amino-cyclopentyl-acetic acid HCl;MFCD16817562;AKOS026743171;SB37381;Amino-cyclopentyl-aceticacidhydrochloride;CS-0217043;EN300-66971;Z1259162146;Amino-cyclopentyl-acetic acid hydrochloride (H-DL-Gly(cPent)-OH.HCl)"	143.094629	0.5884999999999994	positive	enammol	pluskal_enammol_5002_C8_id
LKLDHJQEIFNERC-UHFFFAOYSA-N	LKLDHJQEIFNERC	Cc1nccc(-c2nc(C(=O)O)co2)c1	Cc1nccc(-c2nc(C(=O)O)co2)c1	2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxylic acid	2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxylic acid;1256786-78-3;2-(2-methylpyridin-4-yl)oxazole-4-carboxylic acid;SCHEMBL12800272;AKOS027196650;BS-46050;CS-0226198;E74720;EN300-243473;2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxylicacid;Z1509481692	204.053492	1.25378	both	enammol	pluskal_enammol_5002_C8_id
DFTMUTQRNVENKC-UHFFFAOYSA-N	DFTMUTQRNVENKC	COc1cccc2c(C(=O)O)cnn12	COc1cccc2c(C(=O)O)cnn12	7-Methoxypyrazolo[1,5-a]pyridine-3-carboxylic acid	7-Methoxypyrazolo[1,5-a]pyridine-3-carboxylic acid;1352395-45-9;SCHEMBL9279114;AMY30489;CEC39545;AKOS022190320;SB21199;CS-0216083;FT-0754281;EN300-332304;7-Methoxypyrazolo[1,5-a]pyridine-3-carboxylicacid;Z1486017692	192.053492	0.3097699999999998	positive	enammol	pluskal_enammol_5002_C9_id
SHESNFSYTYOFMU-UHFFFAOYSA-N	SHESNFSYTYOFMU	O=C(O)c1c(-c2c(F)cccc2F)[nH]nc1	O=C(O)c1c(-c2c(F)cccc2F)[nH]nc1	3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylic acid	3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylic acid;1152540-02-7;5-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylic acid;CWB54002;AKOS009248065;EN300-112264;3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylicacid;Z362114752	224.039734	1.61837	both	enammol	pluskal_enammol_5002_C9_id
OLTNYLZYMCYMCR-UHFFFAOYSA-N	OLTNYLZYMCYMCR	O=C(O)c1c(C2CC2)n(-c2ccc(F)cc2)nn1	O=C(O)c1c(C2CC2)n(-c2ccc(F)cc2)nn1	5-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid	5-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid;1017423-32-3;5-cyclopropyl-1-(4-fluorophenyl)triazole-4-carboxylic acid;STL119941;AKOS002676761;EN300-61272;Z381398700;5-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylicacid	247.075705	1.68257	positive	enammol	pluskal_enammol_5002_C9_id
ZOZXBTBRFQPZEJ-UHFFFAOYSA-N	ZOZXBTBRFQPZEJ	CC(C)c1nn(C)cc1C(=O)O	CC(C)c1nn(C)cc1C(=O)O	1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid	1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;113100-52-0;3-Isopropyl-1-methyl-1H-pyrazole-4-carboxylic acid;1-methyl-3-propan-2-ylpyrazole-4-carboxylic acid;SCHEMBL11893202;STL588749;AKOS009307505;AT22015;EN300-43976;AB00997244-01;3-Isopropyl-1-methyl-1H-pyrazole-4-carboxylicacid	168.089878	1.13228	positive	enammol	pluskal_enammol_5002_C9_id
LAWPBIIDJCWFFN-UHFFFAOYSA-N	LAWPBIIDJCWFFN	CC1NCCCC1C(=O)O	CC1NCCCC1C(=O)O	2-Methylpiperidine-3-carboxylic acid	"2-Methylpiperidine-3-carboxylic acid;116140-14-8;2-METHYL-PIPERIDINE-3-CARBOXYLIC ACID;2R,3R-2-Methyl-piperidine-3-carboxylic acid;1260611-00-4;3-Piperidinecarboxylicacid,2-methyl-(9CI);2S,3R-2-Methyl-piperidine-3-carboxylicacid;1260593-74-5;2S,3R-2-METHYL-PIPERIDINE-3-CARBOXYLIC ACID;2S,3S-2-Methyl-piperidine-3-carboxylic acid;SCHEMBL5482309;DTXSID60546010;2-Methylpiperidine-3-carboxylicacid;3-Piperidinecarboxylic acid, 2-methyl;AKOS017517881;SB30944;SB32324;SB32330;SB32333;CS-0441512;FT-0708168;EN300-136677;2-methylpiperidine-3-carboxylic acid hydrochloride;1220040-26-5;2-METHYL-PIPERIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE;""2-methylpiperidine-3-carboxylic acid;hydrochloride"";2R,3R-2-Methyl-piperidine-3-carboxylicacidhydrochloride;2331211-78-8;DTXSID30695968;VYB04026;MFCD15474934;AKOS024260912;DS-8309;SB31983;CS-0196596;2-Methylpiperidine-3-carboxylicacidhydrochloride;C71830;EN300-245214;2-METHYLPIPERIDINE-3-CARBOXYLIC ACID HCL;Z1255463358;2-Methylpiperidine-3-carboxylic acid--hydrogen chloride (1/1);3-Piperidinecarboxylic acid, 2-methyl-, hydrochloride (1:1)"	143.094629	0.4591	positive	enammol	pluskal_enammol_5002_C9_id
ZBSGKPYXQINNGF-UHFFFAOYSA-N	ZBSGKPYXQINNGF	O=C(O)CNC(=O)c1cnccc1	O=C(O)CNC(=O)c1cnccc1	Nicotinuric acid	Nicotinuric acid;583-08-4;Nicotinylglycine;2-(Nicotinamido)acetic acid;Nicotinoylglycine;Nicotinoyl-glycine;N-Nicotinoylglycine;N-(Pyridin-3-ylcarbonyl)glycine;N-Nicotinylglycine;Glycine, N-(3-pyridinylcarbonyl)-;Nicotinurate;Glycine, N-nicotinoyl-;2-[(3-Pyridinylcarbonyl)amino]acetic acid;2-(pyridine-3-carbonylamino)acetic acid;MFCD00023578;CHEBI:7563;77V5315PIU;NSC-71273;2-[(pyridin-3-yl)formamido]acetic acid;n-nicotinoyl-glycine;2-(pyridin-3-ylformamido)acetic acid;UNII-77V5315PIU;N-Nicotinurate;N-Nicotinuric acid;EINECS 209-497-0;NSC 71273;bmse000708;Oprea1_707292;N-nicotinoyl-(8CI)-Glycine;SCHEMBL351962;CHEMBL458725;N-(3-pyridinylcarbonyl)-glycine;DTXSID50207022;(NICOTINOYLAMINO)ACETIC ACID;ALBB-015429;NSC71273;BBL027892;s3322;STL124046;2-(NICOTINYLAMINO)ACETIC ACID;AKOS000133441;N-(3-pyridinylcarbonyl)-(9CI)-glycine;AS-59081;SY041590;[(3-Pyridinylcarbonyl)amino]acetic acid #;DB-053180;HY-113353;CS-0062277;FT-0632437;FT-0672725;N0092;C05380;EN300-107990;F19167;A869480;Q27107528;Z239129822;A346B81A-6C0D-4148-8571-4C4A8C9B5974	180.053492	-0.1587100000000003	both	enammol	pluskal_enammol_5002_C9_id
KIIPDQJOHVHFHP-UHFFFAOYSA-N	KIIPDQJOHVHFHP	Cc1cccn2c(=O)c(C(=O)O)cnc12	Cc1cccn2c(=O)c(C(=O)O)cnc12	9-METHYL-4-OXO-4H-PYRIDO[1,2-A]PYRIMIDINE-3-CARBOXYLIC ACID	9-METHYL-4-OXO-4H-PYRIDO[1,2-A]PYRIMIDINE-3-CARBOXYLIC ACID;51991-93-6;9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;SCHEMBL1580228;KIIPDQJOHVHFHP-UHFFFAOYSA-N;HMS3445L21;BCA99193;MFCD09732823;AKOS000140761;CCG-139380;AM803989;SY151243;CS-0308609;FT-0751522;EN300-125538;W10248;Z316120900;9-METHYL-4-OXO-4H-PYRIDO[1,2-A]PYRIMIDINE-3-CARBOXYLICACID	204.053492	1.27738	positive	enammol	pluskal_enammol_5002_C9_id
LDSWDQBHTRFIAY-ZCFIWIBFSA-N	LDSWDQBHTRFIAY	O=C(O)C1CSC2(CCCC2)C(=O)N1	O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1	(8S)-10-OXO-6-THIA-9-AZASPIRO[4.5]DECANE-8-CARBOXYLIC ACID	(8S)-10-OXO-6-THIA-9-AZASPIRO[4.5]DECANE-8-CARBOXYLIC ACID;957012-93-0;AKOS008145380;CS-0244042;EN300-27121;Z235344685;(8S)-10-OXO-6-THIA-9-AZASPIRO[4.5]DECANE-8-CARBOXYLICACID	215.061614	0.6154	both	enammol	pluskal_enammol_5002_C9_id
QHVFONDASFXSMA-UHFFFAOYSA-N	QHVFONDASFXSMA	O=C(O)c1c(C2CC2)n(-c2cc(F)ccc2)nn1	O=C(O)c1c(C2CC2)n(-c2cc(F)ccc2)nn1	5-cyclopropyl-1-(3-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid	5-cyclopropyl-1-(3-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid;1096996-62-1;5-cyclopropyl-1-(3-fluorophenyl)triazole-4-carboxylic acid;AKOS009308866;EN300-61488;Z381398656;5-cyclopropyl-1-(3-fluorophenyl)-1H-1,2,3-triazole-4-carboxylicacid	247.075705	1.68257	positive	enammol	pluskal_enammol_5002_C10_id
IUFJNWLWHFICKS-UHFFFAOYSA-N	IUFJNWLWHFICKS	CCc1nc2ccccc2c(C)c1C(=O)O	CCc1nc2ccccc2c(C)c1C(=O)O	2-ethyl-4-methylquinoline-3-carboxylic acid	2-ethyl-4-methylquinoline-3-carboxylic acid;847837-40-5;HMS1745I21;AKOS034720036;NCGC00328193-01;2-ethyl-4-methylquinoline-3-carboxylicacid;EN300-13851;AB01323527-02;2-ETHYL-4-METHYL-3-QUINOLINECARBOXYLIC ACID;Z94599754	215.094629	2.21127	missing	enammol	pluskal_enammol_5002_C10_id
DXYXYTCPRPGAJM-UHFFFAOYSA-N	DXYXYTCPRPGAJM	O=C(O)c1c(C(F)(F)F)n(CCO)nc1	O=C(O)c1c(C(F)(F)F)n(CCO)nc1	1-(2-hydroxyethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(2-hydroxyethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1152571-45-3;1-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;AKOS009228479;CS-0248338;EN300-39632;AB01002443-01;Z234969325;1-(2-hydroxyethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	224.040877	0.4829799999999999	negative	enammol	pluskal_enammol_5002_C10_id
DEMOKNSWMVAJPZ-UHFFFAOYSA-N	DEMOKNSWMVAJPZ	CC1(C(=O)O)CCCNC1	CC1(C(=O)O)CCCNC1	3-Methylpiperidine-3-carboxylic acid	"3-Methylpiperidine-3-carboxylic acid;116140-49-9;3-Piperidinecarboxylic acid, 3-methyl-;3-METHYL-3-PIPERIDINECARBOXYLIC ACID;Methylhexahydronikotinsaure;SCHEMBL1131765;DTXSID30593596;DEMOKNSWMVAJPZ-UHFFFAOYSA-N;3-Methylpiperidine-3-carboxylicacid;AMY33753;MFCD12024776;AKOS012433418;PB15028;AS-34338;CS-0051240;EN300-68605;3-Methylpiperidine-3-carboxylic acid, AldrichCPR;A893610;3-methylpiperidine-3-carboxylic acid hydrochloride;116140-22-8;""3-methylpiperidine-3-carboxylic acid;hydrochloride"";3-METHYLPIPERIDINE-3-CARBOXYLIC ACID HCL;MFCD20441739;3-Methyl-3-piperidinecarboxylic acid hydrochloride;3-Piperidinecarboxylic acid, 3-methyl-, hydrochloride (1:1);SCHEMBL6995127;AKOS025290746;SB19965;AS-34339;SY042122;CS-0051239;EN300-91439;3-methylpiperidine-3-carboxylicacidhydrochloride;A893611;Z1262691675;3-Methyl-3-piperidinecarboxylic acid hydrochloride, AldrichCPR"	143.094629	0.4606999999999999	positive	enammol	pluskal_enammol_5002_C10_id
XGCKXFIEBXHNRH-UHFFFAOYSA-N	XGCKXFIEBXHNRH	O=C(O)Cn1c(=O)[nH]c2ccccc21	O=C(O)Cn1c(=O)[nH]c2ccccc21	104189-85-7	104189-85-7;2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid;1H-Benzimidazole-1-aceticacid, 2,3-dihydro-2-oxo-;2-(2-oxo-3H-benzimidazol-1-yl)acetic acid;2-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetic acid;(2-oxo-2,3-dihydrobenzoimidazol-1-yl)acetic acid;(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-acetic acid;(2-OXO-3H-1,3-BENZODIAZOL-1-YL)ACETIC ACID;SCHEMBL2255490;DTXSID10445680;XGCKXFIEBXHNRH-UHFFFAOYSA-N;MFCD08752443;AKOS003573527;AKOS008104939;FT-0720696;EN300-42996;AB01000554-01;1h-benzimidazole-1-acetic acid,2,3-dihydro-2-oxo-;(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid;Z431996746	192.053492	0.8856700000000003	both	enammol	pluskal_enammol_5002_C10_id
NPBRDFPBRHOBAK-UHFFFAOYSA-N	NPBRDFPBRHOBAK	CNC(=O)c1nc(C(=O)O)ccc1	CNC(=O)c1nc(C(=O)O)ccc1	6-(methylcarbamoyl)pyridine-2-carboxylic acid	6-(methylcarbamoyl)pyridine-2-carboxylic acid;288616-99-9;SCHEMBL10289415;AKOS009591765;6-(methylcarbamoyl)pyridine-2-carboxylicacid;EN300-104891;LNS	180.053492	0.0299799999999998	both	enammol	pluskal_enammol_5002_C10_id
CHZBPWFTYFOPMN-UHFFFAOYSA-N	CHZBPWFTYFOPMN	CC(C)(C)c1c(C(=O)O)nc[nH]1	CC(C)(C)c1c(C(=O)O)nc[nH]1	714273-88-8	"714273-88-8;5-tert-butyl-1H-imidazole-4-carboxylic acid;1H-Imidazole-5-carboxylicacid, 4-(1,1-dimethylethyl)-;SCHEMBL66608;SCHEMBL20081637;DTXSID00622084;AKOS016028492;AKOS023253148;CH-0711;4-tert-butyl-1H-imidazole-5-carboxylic acid;CS-0455150;4-(tert-Butyl)-1H-imidazole-5-carboxylicacid;EN300-255933;4-(tert-Butyl)-1H-imidazole-5-carboxylic acid;5-(TERT-BUTYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID;4-tert-butyl-1H-imidazole-5-carboxylic acid hydrochloride;1909336-81-7;""5-tert-butyl-1H-imidazole-4-carboxylic acid;hydrochloride"";EN300-260985;4-tert-butyl-1H-imidazole-5-carboxylicacidhydrochloride;Z2380417757"	168.089878	1.29598	both	enammol	pluskal_enammol_5002_C10_id
BBBICQPTZBHLBM-UHFFFAOYSA-N	BBBICQPTZBHLBM	O=C(O)Cn1cnc2ccccc2c1=O	O=C(O)Cn1cnc2ccccc2c1=O	14663-53-7	14663-53-7;(4-Oxo-4H-quinazolin-3-yl)-acetic acid;(4-oxoquinazolin-3(4H)-yl)acetic acid;2-(4-Oxoquinazolin-3(4H)-yl)acetic acid;2-(4-oxoquinazolin-3-yl)acetic acid;(4-oxo-3(4H)-quinazolinyl)acetic acid;CHEMBL1471153;2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid;MFCD02332713;SMR000124647;Cambridge id 6340677;Oprea1_877489;MLS000067222;MLS004820191;SCHEMBL13799935;DTXSID10352567;BBBICQPTZBHLBM-UHFFFAOYSA-N;HMS1693A21;HMS2473H12;BDBM50455885;STK299906;AKOS000104308;HY-W030545;SDCCGMLS-0065106.P001;(4-oxo-4h-quinazolin-3-yl)acetic acid;LS-04001;2-[4-oxo-3(4H)-quinazolinyl]acetic acid;BB 0218508;CS-0074569;FT-0677233;EN300-05236;SR-01000459432;SR-01000459432-1;BRD-K13123739-001-08-1;Z56895681;F0911-6393;KKG	204.053492	0.95257	both	enammol	pluskal_enammol_5002_C10_id
OFNWTLAASXRJGP-UHFFFAOYSA-N	OFNWTLAASXRJGP	CC1(C(=O)O)CCCCN1C(=O)c1ccccc1	CC1(C(=O)O)CCCCN1C(=O)c1ccccc1	162648-37-5	162648-37-5;1-benzoyl-2-methylpiperidine-2-carboxylic acid;2-Piperidinecarboxylic  acid,  1-benzoyl-2-methyl-;SCHEMBL8506790;OFNWTLAASXRJGP-UHFFFAOYSA-N;AKOS033494229;1-benzoyl-2-methylpiperidine-2-carboxylicacid;EN300-130244;1-benzoyl-2-methyl-piperidine-2-carboxylic acid;Z1627072792	247.120843	2.10129	both	enammol	pluskal_enammol_5002_C11_id
LGDANNUJLUWYSR-UHFFFAOYSA-N	LGDANNUJLUWYSR	O=C(O)Cc1cc2c(cc1)OCCC2	O=C(O)Cc1cc2c(cc1)OCCC2	Chroman-6-yl-acetic acid	Chroman-6-yl-acetic acid;63476-63-1;2-(Chroman-6-yl)acetic acid;2-(3,4-dihydro-2H-chromen-6-yl)acetic acid;3,4-dihydro-2H-chromen-6-ylacetic acid;2-(3,4-dihydro-2H-1-benzopyran-6-yl)acetic acid;chroman-6-ylacetic acid;2H-1-Benzopyran-6-acetic acid, 3,4-dihydro-;SCHEMBL9327652;MFCD08445721;STL294761;AKOS000113540;AS-65963;BB 0237126;EN300-258719	192.078644	1.06687	missing	enammol	pluskal_enammol_5002_C11_id
BOGVWZRUXBNNAX-UHFFFAOYSA-N	BOGVWZRUXBNNAX	O=C(O)c1cnc(N2CC3CCC2C3)s1	O=C(O)c1cnc(N2CC3CCC2C3)s1	1342385-09-4	1342385-09-4;2-{2-azabicyclo[2.2.1]heptan-2-yl}-1,3-thiazole-5-carboxylic acid;2-(2-Azabicyclo[2.2.1]heptan-2-yl)-1,3-thiazole-5-carboxylic acid;CHEMBL5008751;AKOS012047524;CS-0247753;EN300-373376;2-{2-azabicyclo[2.2.1]heptan-2-yl}-1,3-thiazole-5-carboxylicacid	224.061949	1.39468	positive	enammol	pluskal_enammol_5002_C11_id
ZEDQLIHBPGNGEC-UHFFFAOYSA-N	ZEDQLIHBPGNGEC	O=C(O)Cc1n[nH]c(=O)c2ccccc12	O=C(O)Cc1n[nH]c(=O)c2ccccc12	25947-11-9	"25947-11-9;2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid;(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid;2-(4-oxo-3H-phthalazin-1-yl)acetic acid;3,4-Dihydro-4-oxo-1-phthalazineacetic acid;1-PHTHALAZINEACETIC ACID, 3,4-DIHYDRO-4-OXO-;MFCD00085017;(4-Oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid;2-(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)ethanoic Acid;5OF;NSC408027;Maybridge1_004772;ChemDiv2_002589;EC-000.1620;phthalazon-4-yl-acetic acid;Oprea1_179587;MLS000551814;SCHEMBL5717747;CHEMBL1411440;HMS555A20;DTXSID70324942;HMS1376F15;HMS1703A20;HMS2520G19;AMY12291;STK393539;STK587907;(4-hydroxyphthalazin-1-yl)acetic acid;AKOS000112004;AKOS005511970;CCG-125107;NSC-408027;PB30600;SDCCGMLS-0066141.P001;SMR000145739;SY041940;1-Phthalazineaceticacid,3,4-dihydro-4-oxo-;CS-0052406;EU-0087353;FT-0608687;1,2-Dihydro-1-oxophthalazin-4-ylacetic acid;EN300-07250;AB00993764-01;(4-Oxo-3,4-dihydrophthalazin-1-yl) acetic acid;A818099;SR-01000501956;SR-01000501956-1;W-206995;BRD-K75649329-001-06-0;BRD-K75649329-001-09-4;Q27455908;Z56871698;2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid, AldrichCPR;""2-(4-oxo-3H-phthalazin-1-yl)acetic acid;2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid"""	204.053492	0.96696	both	enammol	pluskal_enammol_5002_C11_id
HXAJNSBKLLEPLK-UHFFFAOYSA-N	HXAJNSBKLLEPLK	Cc1c(C(=O)O)c(C(C)C)n[nH]1	Cc1c(C(=O)O)c(C(C)C)n[nH]1	1234177-05-9	1234177-05-9;5-Isopropyl-3-methyl-1H-pyrazole-4-carboxylic acid;3-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid;SCHEMBL14811000;SCHEMBL22637832;HXAJNSBKLLEPLK-UHFFFAOYSA-N;AKOS009316901;CS-0077348;EN300-121045;F8889-1104;Z381425004	168.089878	1.37559	positive	enammol	pluskal_enammol_5002_C11_id
OKOPJQWSINWAMU-UHFFFAOYSA-N	OKOPJQWSINWAMU	O=C(O)C1(c2cc(F)ccc2)CC1	O=C(O)C1(c2cc(F)ccc2)CC1	248588-33-2	248588-33-2;1-(3-fluorophenyl)cyclopropanecarboxylic acid;1-(3-fluorophenyl)cyclopropane-1-carboxylic acid;1-(3-Fluoro-phenyl)-cyclopropanecarboxylic acid;MFCD07374443;Cyclopropanecarboxylic acid, 1-(3-fluorophenyl)-;1-(3-Fluorophenyl)cyclopropanecarboxylicacid;SCHEMBL301111;DTXSID80424422;AKOS000126099;AB39477;FS-2341;SY079651;CS-0060402;FT-0677910;EN300-78358;1-(3-Fluorophenyl)-cyclopropanecarboxylic acid;E10043;Z361883656;1-(3-Fluorophenyl)cyclopropanecarboxylic acid, AldrichCPR	180.058658	1.88719	missing	enammol	pluskal_enammol_5002_C11_id
LCPPRRNODFGFNM-UHFFFAOYSA-N	LCPPRRNODFGFNM	CC(C)(C(=O)O)c1c(F)cc(Cl)cc1	CC(C)(C(=O)O)c1c(F)cc(Cl)cc1	2-(4-chloro-2-fluorophenyl)-2-methylpropanoic acid	2-(4-chloro-2-fluorophenyl)-2-methylpropanoic acid;920501-49-1;SCHEMBL1625406;LCPPRRNODFGFNM-UHFFFAOYSA-N;AKOS017554606;EN300-174044;2-(4-chloro-2-fluorophenyl)-2-methylpropanoicacid;Z1269164280	216.035335	2.7865900000000003	missing	enammol	pluskal_enammol_5002_C11_id
FCNJYUNCJRAREJ-UHFFFAOYSA-N	FCNJYUNCJRAREJ	O=C(O)C1=CCCSC1	O=C(O)C1=CCCSC1	5,6-dihydro-2H-thiopyran-3-carboxylic Acid	5,6-dihydro-2H-thiopyran-3-carboxylic Acid;172214-44-7;3,6-dihydro-2H-thiopyran-5-carboxylic acid;SCHEMBL5415630;AKOS006380858;5,6-dihydro-2H-thiopyran-3-carboxylicAcid;CS-0260446;FT-0722794;EN300-75216;Z1172114103	144.0245	1.1343	missing	enammol	pluskal_enammol_5002_C11_id
NGVPHOXWSFIYNV-UHFFFAOYSA-N	NGVPHOXWSFIYNV	O=C(O)C1(c2ccc(F)cc2)CC1	O=C(O)C1(c2ccc(F)cc2)CC1	1-(4-fluorophenyl)cyclopropanecarboxylic acid	1-(4-fluorophenyl)cyclopropanecarboxylic acid;773100-29-1;1-(4-fluorophenyl)cyclopropane-1-carboxylic acid;1-(4-Fluoro-phenyl)-cyclopropanecarboxylic acid;MFCD06208777;CYCLOPROPANECARBOXYLIC ACID, 1-(4-FLUOROPHENYL)-;1-(4-Fluorophenyl)cyclopropanecarboxylicacid;SCHEMBL301150;DTXSID20424421;NGVPHOXWSFIYNV-UHFFFAOYSA-N;AKOS000265642;AB23276;CS-W018962;AC-23534;SY013369;TS-02515;AM20041154;BB 0217977;FT-0647268;EN300-30404;A865298;1-(4-FLUORO-PHENYL)-CYCLOPROPANECARBOXYLICACID;F2189-0514;Z228588556	180.058658	1.88719	missing	enammol	pluskal_enammol_5002_C12_id
DIDOKOLOHVIZJC-UHFFFAOYSA-N	DIDOKOLOHVIZJC	Cc1cc(C(=O)N2CCCCC2C(=O)O)ccc1	Cc1cc(C(=O)N2CCCCC2C(=O)O)ccc1	1-(3-METHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID	1-(3-METHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID;1102896-88-7;SCHEMBL13468540;CUB89688;AKOS000128411;AKOS017272347;CS-0225379;EN300-123611;1-(3-METHYLBENZOYL)PIPERIDINE-2-CARBOXYLICACID;Z85896057	247.120843	1.9649	both	enammol	pluskal_enammol_5002_C12_id
FEHCYCGOQRQPHI-UHFFFAOYSA-N	FEHCYCGOQRQPHI	Cc1nn(-c2cnccc2)nc1C(=O)O	Cc1nn(-c2cnccc2)nc1C(=O)O	5-methyl-2-(pyridin-3-yl)-2H-1,2,3-triazole-4-carboxylic acid	5-methyl-2-(pyridin-3-yl)-2H-1,2,3-triazole-4-carboxylic acid;933744-29-7;5-methyl-2-pyridin-3-yltriazole-4-carboxylic acid;AKOS030760991;EN300-321193;Z2685348495;5-methyl-2-(pyridin-3-yl)-2H-1,2,3-triazole-4-carboxylicacid	204.064725	0.3694899999999998	both	enammol	pluskal_enammol_5002_C12_id
XVYIJKPPQWYKEU-UHFFFAOYSA-N	XVYIJKPPQWYKEU	CC(C)c1nn(C)c2c1cc(C(=O)O)s2	CC(C)c1nn(C)c2c1cc(C(=O)O)s2	1-methyl-3-(propan-2-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid	1-methyl-3-(propan-2-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid;1094271-45-0;1-methyl-3-propan-2-ylthieno[2,3-c]pyrazole-5-carboxylic acid;AKOS008122099;CS-0264590;EN300-93356;Z381556978;1-methyl-3-(propan-2-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylicacid	224.061949	1.91856	both	enammol	pluskal_enammol_5002_C12_id
BSAIARBJYWMDGX-UHFFFAOYSA-N	BSAIARBJYWMDGX	O=C(O)c1ccc(-c2ccncc2)[nH]c1=O	O=C(O)c1ccc(-c2ccncc2)[nH]c1=O	54108-41-7	54108-41-7;2-oxo-6-(pyridin-4-yl)-1,2-dihydropyridine-3-carboxylic acid;6-OXO-1,6-DIHYDRO-2,4'-BIPYRIDINE-5-CARBOXYLIC ACID;2-oxo-6-pyridin-4-yl-1H-pyridine-3-carboxylic acid;6-Hydroxy-[2,4'-bipyridine]-5-carboxylic acid;6-(4-pyridyl)-1,2-dihydro-2-oxonicotinic acid;SCHEMBL11635055;DTXSID40605452;BSAIARBJYWMDGX-UHFFFAOYSA-N;MFCD20502750;AKOS010924232;BB 0301039;CS-0251721;EN300-55871;6-Hydroxy-[2,4'-bipyridine]-5-carboxylicacid;6-Oxo-1,6-dihydro[2,4'-bipyridine]-5-carboxylic acid;Z839026598;6-oxo-1,6-dihydro-[2,4'-bipyridine]-5-carboxylic acid	216.053492	1.6002599999999998	both	enammol	pluskal_enammol_5002_C12_id
PJEAKWXFTMRJMA-UHFFFAOYSA-N	PJEAKWXFTMRJMA	COC1CCC(C(=O)O)C1	COC1CCC(C(=O)O)C1	3-methoxycyclopentane-1-carboxylic acid	3-methoxycyclopentane-1-carboxylic acid;102539-67-3;SCHEMBL1072140;DTXSID401289914;3-methoxycyclopentanecarboxylic acid;CEA53967;3-methoxycyclopentane-1-carboxylicacid;AKOS023569309;EN300-300345;Z1509041249	144.078644	0.8861000000000001	missing	enammol	pluskal_enammol_5002_C12_id
GHHSTVPLXLITDV-UHFFFAOYSA-N	GHHSTVPLXLITDV	O=C(O)C1(O)CCc2ccccc2C1	O=C(O)C1(O)CCc2ccccc2C1	2-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid	2-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;5060-95-7;2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;SCHEMBL11411488;MFCD14602034;AKOS010487936;BS-12215;CS-0239017;EN300-204324;Z788000922;2-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylicacid	192.078644	0.88158	negative	enammol	pluskal_enammol_5002_C12_id
JGMFURPCLAFNGW-UHFFFAOYSA-N	JGMFURPCLAFNGW	Cc1nn(C(C)CC(=O)O)cc1	Cc1nn(C(C)CC(=O)O)cc1	3-(3-methyl-1H-pyrazol-1-yl)butanoic acid	3-(3-methyl-1H-pyrazol-1-yl)butanoic acid;1172234-67-1;3-(3-methylpyrazol-1-yl)butanoic acid;MFCD14281264;STL587262;AKOS004911748;3-(3-methyl-1H-pyrazol-1-yl)butanoicacid;CS-0243151;EN300-260060;Z1201627632	168.089878	1.17251	positive	enammol	pluskal_enammol_5002_C12_id
OFPDXUOHYXDFMV-UHFFFAOYSA-N	OFPDXUOHYXDFMV	Cc1cc(C(F)F)nn1C(C)C(=O)O	Cc1cc(C(F)F)nn1C(C)C(=O)O	2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid	2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid;957513-84-7;2-[3-(difluoromethyl)-5-methyl-1h-pyrazol-1-yl]-propanoic acid;2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid;2-(3-(Difluoromethyl)-5-methyl-1H-pyrazol-1-yl)propanoic acid;MFCD03419699;2-(3-Difluoromethyl-5-methyl-pyrazol-1-yl)-propionic acid;OFPDXUOHYXDFMV-UHFFFAOYSA-N;BBL038972;STK312800;AKOS000308197;SB85614;LS-06459;CS-0262731;EN300-83598;Z1245633653;2-(3-(Difluoromethyl)-5-methyl-1H-pyrazol-1-yl)propanoicacid;2-(3-difluoromethyl-5-methyl-pyrazol-1-yl)-propionic acid, AldrichCPR	204.071034	1.6652999999999998	both	enammol	pluskal_enammol_5002_C13_id
VRENFGFZLQYHLS-UHFFFAOYSA-N	VRENFGFZLQYHLS	CC(Cc1cn(C)nc1)C(=O)O	CC(Cc1cn(C)nc1)C(=O)O	2-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid	2-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid;1249548-97-7;2-methyl-3-(1-methylpyrazol-4-yl)propanoic acid;AKOS011405986;EN300-244215;A1-22598;Z959330822	168.089878	0.6285900000000002	positive	enammol	pluskal_enammol_5002_C13_id
BZNYNHBRKZQZHZ-UHFFFAOYSA-N	BZNYNHBRKZQZHZ	CCn1nc(C2CC2)cc1C(=O)O	CCn1nc(C2CC2)cc1C(=O)O	3-cyclopropyl-1-ethyl-1H-pyrazole-5-carboxylic acid	3-cyclopropyl-1-ethyl-1H-pyrazole-5-carboxylic acid;1170123-76-8;5-Cyclopropyl-2-ethyl-2H-pyrazole-3-carboxylic acid;5-cyclopropyl-2-ethylpyrazole-3-carboxylic acid;MFCD09473407;SCHEMBL16418231;DTXSID70649329;STK351721;AKOS000302417;AT28541;LS-03248;BB 0263201;CS-0452382;EN300-92681;5-Cyclopropyl-2-ethyl-pyrazole-3-carboxylic acid;Z1198220610	180.089878	1.36918	both	enammol	pluskal_enammol_5002_C13_id
KFZBKMCIJIEDGK-UHFFFAOYSA-N	KFZBKMCIJIEDGK	CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1	CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1	1-acetyl-4-phenylpiperidine-4-carboxylic acid	1-acetyl-4-phenylpiperidine-4-carboxylic acid;852218-14-5;DTXSID701242456;HMS1781L16;CJB21814;AKOS005207937;1-acetyl-4-phenylpiperidine-4-carboxylicacid;EN300-18575;4-Piperidinecarboxylic acid, 1-acetyl-4-phenyl-;SR-01000066322;SR-01000066322-1;Z85907946;F2147-0586	247.120843	1.5965900000000002	both	enammol	pluskal_enammol_5002_C13_id
UPXHUMKYSYTEON-RITPCOANSA-N	UPXHUMKYSYTEON	CCC1CCOC1C(=O)O	CC[C@@H]1CCO[C@@H]1C(=O)O	1955547-16-6	1955547-16-6;(2S,3R)-3-Ethyloxolane-2-carboxylic acid;rac-(2R,3S)-3-ethyloxolane-2-carboxylic acid, cis;EN300-304630;rac-(2R,3S)-3-ethyloxolane-2-carboxylic acid;(2S,3R)-3-Ethyltetrahydrofuran-2-carboxylic acid;Z2525786659;1969288-68-3	144.078644	0.8861000000000001	missing	enammol	pluskal_enammol_5002_C13_id
KCRLPVUNGCRWTF-UHFFFAOYSA-N	KCRLPVUNGCRWTF	O=C(O)CC1C(=O)Nc2c1cc(Cl)cc2	O=C(O)CC1C(=O)Nc2c1cc(Cl)cc2	1228552-97-3	1228552-97-3;2-(5-Chloro-2-oxoindolin-3-yl)acetic acid;(5-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid;2-(5-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid;2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)acetic acid;(5-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid;DTXSID001227534;STL429065;AKOS005174315;SB66178;2-(5-Chloro-2-oxoindolin-3-yl)aceticacid;CS-0234343;EN300-140996;5-Chloro-2,3-dihydro-2-oxo-1H-indole-3-acetic acid	225.019271	1.41508	negative	enammol	pluskal_enammol_5002_C13_id
PKKIXISBOJSXAA-UHFFFAOYSA-N	PKKIXISBOJSXAA	COc1c(C2CC2)cc(C(=O)O)cc1	COc1c(C2CC2)cc(C(=O)O)cc1	3-cyclopropyl-4-methoxybenzoic acid	3-cyclopropyl-4-methoxybenzoic acid;1248462-73-8;SCHEMBL10186121;3-cyclopropyl-4-methoxybenzoicacid;AKOS011779379;EN300-182642;Z992239740	192.078644	1.69897	missing	enammol	pluskal_enammol_5002_C13_id
AAVYIKIZGPTVFN-UHFFFAOYSA-N	AAVYIKIZGPTVFN	O=C(O)c1nn(-c2ccccc2)c(=O)cc1	O=C(O)c1nn(-c2ccccc2)c(=O)cc1	6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylic acid	6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylic acid;412339-01-6;6-oxo-1-phenylpyridazine-3-carboxylic acid;SCHEMBL924712;AAVYIKIZGPTVFN-UHFFFAOYSA-N;BBL010852;MFCD09044022;STK639173;AKOS000128326;AT13825;VS-02710;CS-0119972;EN300-31603;6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylicacid;Z330793310	216.053492	1.58587	negative	enammol	pluskal_enammol_5002_C13_id
JXJOMJKPHPZPAD-UHFFFAOYSA-N	JXJOMJKPHPZPAD	O=C(O)C1CC12CCOc1ccccc12	O=C(O)C1CC12CCOc1ccccc12	1247429-55-5	1247429-55-5;2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-carboxylic acid;spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid;SCHEMBL20997407;AKOS011676085;CS-0263166;EN300-85418;Z979743300;2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-carboxylicacid	204.078644	1.29428	missing	enammol	pluskal_enammol_5002_C14_id
MEFTWLJTJDOLHS-UHFFFAOYSA-N	MEFTWLJTJDOLHS	O=C(O)c1coc(-c2c(F)cccc2F)n1	O=C(O)c1coc(-c2c(F)cccc2F)n1	2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxylic acid	2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxylic acid;1250694-92-8;SCHEMBL15770359;AKOS011517029;EN300-252952;2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxylicacid;Z969117438	225.023749	1.88327	positive	enammol	pluskal_enammol_5002_C14_id
CQNZFMNCMRSHAK-UHFFFAOYSA-N	CQNZFMNCMRSHAK	Cc1ccccc1C(=O)N1CCCCC1C(=O)O	Cc1ccccc1C(=O)N1CCCCC1C(=O)O	1-(2-METHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID	1-(2-METHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID;1101227-14-8;BUB22714;AKOS000124874;AKOS017272454;CS-0225272;EN300-123279;1-(2-METHYLBENZOYL)PIPERIDINE-2-CARBOXYLICACID;Z85896006	247.120843	1.9649	both	enammol	pluskal_enammol_5002_C14_id
YKGYMBGOLZPBOL-UHFFFAOYSA-N	YKGYMBGOLZPBOL	CC1CC(C(=O)O)CCO1	CC1CC(C(=O)O)CCO1	2-methyloxane-4-carboxylic Acid	2-methyloxane-4-carboxylic Acid;88572-21-8;2-methyltetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL1413457;DTXSID40395624;STL562672;AKOS013417314;2-methyltetrahydro-2H-pyran-4-carboxylicacid;CS-0058244;EN300-122880;Z1192344104	144.078644	0.8860999999999999	missing	enammol	pluskal_enammol_5002_C14_id
JLDGDWFIYTVOOY-UHFFFAOYSA-N	JLDGDWFIYTVOOY	Cn1cc(C(C)(C)C(=O)O)cn1	Cn1cc(C(C)(C)C(=O)O)cn1	2-methyl-2-(1-methyl-1H-pyrazol-4-yl)propanoic acid	2-methyl-2-(1-methyl-1H-pyrazol-4-yl)propanoic acid;1249313-28-7;2-methyl-2-(1-methylpyrazol-4-yl)propanoic acid;AKOS011682706;CS-0233503;EN300-134050;2-methyl-2-(1-methyl-1H-pyrazol-4-yl)propanoicacid	168.089878	0.72759	positive	enammol	pluskal_enammol_5002_C14_id
RQUKINPYLPLHGJ-UHFFFAOYSA-N	RQUKINPYLPLHGJ	CC1CCCc2nc(C(=O)O)cn21	CC1CCCc2nc(C(=O)O)cn21	5-Methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylic acid	5-Methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylic acid;1512040-56-0;5-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid;AKOS023416519;EN300-211089;5-Methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylicacid	180.089878	1.36918	positive	enammol	pluskal_enammol_5002_C14_id
ZJIPBXQIWJMYGR-UHFFFAOYSA-N	ZJIPBXQIWJMYGR	O=C(O)Cn1nc(C(F)F)c2c1CCC2	O=C(O)Cn1nc(C(F)F)c2c1CCC2	937599-56-9	937599-56-9;2-[3-(difluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid;[3-(difluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetic acid;2-(3-(Difluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetic acid;MFCD08556289;2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetic acid;2-[3-(DIFLUOROMETHYL)-5,6-DIHYDROCYCLOPENTA[C]PYRAZOL-1(4H)-YL]ACETIC ACID;SCHEMBL23101526;DTXSID401165223;BBL038075;STK347044;AKOS000313579;CS-0264479;EN300-92871;3-(Difluoromethyl)-5,6-dihydro-1(4H)-cyclopentapyrazoleacetic acid;2-(3-(Difluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)aceticacid	216.071034	1.22987	both	enammol	pluskal_enammol_5002_C14_id
SBJGJSIFGXOICD-UHFFFAOYSA-N	SBJGJSIFGXOICD	O=C(O)c1ccc(OC2CCC2)cc1	O=C(O)c1ccc(OC2CCC2)cc1	4-cyclobutoxybenzoic acid	4-cyclobutoxybenzoic acid;62577-95-1;4-cyclobutyloxybenzoic acid;4-cyclobutoxybenzoicacid;4-(Cyclobutyloxy)benzoic acid;SCHEMBL11755572;DTXSID90614130;SBJGJSIFGXOICD-UHFFFAOYSA-N;MFCD16692374;AKOS011513030;BS-29133;EN300-95659;F88076;Z963456796	192.078644	1.79898	missing	enammol	pluskal_enammol_5002_C14_id
VUZWQGLSALVGPX-UHFFFAOYSA-N	VUZWQGLSALVGPX	O=C(O)c1c(C(F)F)nc2CCCCn21	O=C(O)c1c(C(F)F)nc2CCCCn21	2060043-79-8	2060043-79-8;2-(difluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylic acid;2-(difluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;SCHEMBL21818744;VUZWQGLSALVGPX-UHFFFAOYSA-N;AKOS034007895;EN300-336671;Z2697227988;2-(difluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylicacid	216.071034	1.69107	both	enammol	pluskal_enammol_5002_C15_id
QIWHCQWAKVFTLS-UHFFFAOYSA-N	QIWHCQWAKVFTLS	Cc1c(C)cc(N2CC(C(=O)O)CCC2=O)cc1	Cc1c(C)cc(N2CC(C(=O)O)CCC2=O)cc1	1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid	1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid;1275803-36-5;AKOS006069636;CS-0224569;EN300-120006;1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylicacid	247.120843	1.64101	both	enammol	pluskal_enammol_5002_C15_id
YQPIEGXNDOSVOM-UHFFFAOYSA-N	YQPIEGXNDOSVOM	CC(Cn1ncc2ccccc21)C(=O)O	CC(Cn1ncc2ccccc21)C(=O)O	3-(1H-indazol-1-yl)-2-methylpropanoic acid	3-(1H-indazol-1-yl)-2-methylpropanoic acid;1341891-16-4;3-indazol-1-yl-2-methylpropanoic acid;AKOS011422360;3-(1H-indazol-1-yl)-2-methylpropanoicacid;EN300-206691;Z959320722	204.089878	1.32858	positive	enammol	pluskal_enammol_5002_C15_id
XJDAVGNSIUIIGA-UHFFFAOYSA-N	XJDAVGNSIUIIGA	O=C([O-])C[n+]1c[nH]c2c1CCCC2	O=C([O-])C[n+]1c[nH]c2c1CCCC2	2-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-1-yl)acetic acid	2-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-1-yl)acetic acid;1092286-74-2;2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid;SCHEMBL14487405;XJDAVGNSIUIIGA-UHFFFAOYSA-N;AKOS006323515;CS-0232080;EN300-126244;F2124-0383;Z1198320505;2-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-1-yl)aceticacid;2-(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-1-yl)acetic acid	180.089878	-1.1785199999999996	positive	enammol	pluskal_enammol_5002_C15_id
CTZWEXAQFFYMQD-UHFFFAOYSA-N	CTZWEXAQFFYMQD	O=C(O)CC1OCCc2ccccc21	O=C(O)CC1OCCc2ccccc21	22901-11-7	22901-11-7;2-(Isochroman-1-yl)acetic acid;2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetic acid;2-(3,4-Dihydro-1H-isochromen-1-yl)acetic acid;Isochromane-1-acetic Acid;3,4-Dihydro-1H-2-benzopyran-1-acetic acid;1H-2-Benzopyran-1-acetic acid, 3,4-dihydro-;MFCD05721361;(isochroMan-1-yl)acetic acid;(-)-isochromanylacetic acid;2-(Isochroman-1-yl)aceticacid;SCHEMBL7396662;DTXSID70536184;CTZWEXAQFFYMQD-UHFFFAOYSA-N;(+)-(isochroman-1-yl)acetic acid;(-)-(isochroman-1-yl)acetic acid;XAA90111;(+/-)-Isochroman-1-yl-acetic acid;AKOS006230698;AB88247;SB45217;AS-65863;SY191560;3,4-dihydro-1H-isochromen-1-ylacetic acid;CS-0060595;FT-0774106;EN300-69172;H11095;(3,4-Dihydro-1H-2-benzopyran-1-yl)acetic acid;A878395;F2147-1308;Z1098340600	192.078644	1.66568	missing	enammol	pluskal_enammol_5002_C15_id
LDHGKDGYGMKXRC-UHFFFAOYSA-N	LDHGKDGYGMKXRC	Cc1nc2c(Cl)c(C)nn2c(C(=O)O)c1	Cc1nc2c(Cl)c(C)nn2c(C(=O)O)c1	3-chloro-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid	3-chloro-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;932236-38-9;MFCD08556254;STK351255;AKOS000314034;CS-0264388;EN300-92690;Z1263738584;3-chloro-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylicacid	225.030504	1.3194	missing	enammol	pluskal_enammol_5002_C15_id
ITNAUSJWXSLGGE-UHFFFAOYSA-N	ITNAUSJWXSLGGE	CC1CC(C)C(C(=O)O)O1	CC1CC(C)C(C(=O)O)O1	1803605-53-9	1803605-53-9;3,5-dimethyloxolane-2-carboxylic acid;3,5-Dimethyltetrahydrofuran-2-carboxylic acid;AKOS033723955;EN300-195485;Z1947908132	144.078644	0.8845000000000001	missing	enammol	pluskal_enammol_5002_C15_id
YVHCBXLFZXPSCL-UHFFFAOYSA-N	YVHCBXLFZXPSCL	Cc1nn(C(C)(C)C(=O)O)cc1	Cc1nn(C(C)(C)C(=O)O)cc1	2-methyl-2-(3-methyl-1H-pyrazol-1-yl)propanoic acid	2-methyl-2-(3-methyl-1H-pyrazol-1-yl)propanoic acid;1006473-52-4;MFCD04967800;2-methyl-2-(3-methylpyrazol-1-yl)propanoic acid;SCHEMBL12436779;BBL039802;STK349357;AKOS000306603;CS-0439689;EN300-92713;2-methyl-2-(3-methyl-1H-pyrazol-1-yl)propanoicacid;Z1198164799	168.089878	0.9565100000000002	positive	enammol	pluskal_enammol_5002_C15_id
KTAVXDDWEGVLRN-UHFFFAOYSA-N	KTAVXDDWEGVLRN	CC(Oc1cccc2ccccc12)C(=O)O	CC(Oc1cccc2ccccc12)C(=O)O	13949-67-2	"13949-67-2;2-(naphthalen-1-yloxy)propanoic acid;Propanoic acid, 2-(1-naphthalenyloxy)-;2-(1-naphthyloxy)propanoic acid;2-naphthalen-1-yloxypropanoic acid;2-(1-NAPHTHALENYLOXY)PROPANOIC ACID;Propionic acid, 2-(1-naphthoxy)-;Propionic acid, 2-(1-naphthyloxy)-;5W99RR6EEZ;2-(1-NAPHTHYLOXY)PROPIONIC ACID;NSC-523899;napropamide TP;2-(1-Naphthoxy)propionoic Acid;2-(1-Naphthalenyloxy)propanoicacid;NSC523899;NSC 523899;UNII-5W99RR6EEZ;Oprea1_854144;alpha-naphthoxy propionic acid;F1943-0035;SCHEMBL2922977;2-(1-naphthoxy) propionic acid;DTXSID60884520;BCP31614;2-(naphthalen-1-yloxy)propanoicacid;BBL007993;MFCD00021470;STK412131;AKOS000101752;AKOS016038955;VS-01776;2-(1-Naphthyloxy)-propionic acid (NOPA);(+)-2-(1-NAPHTHOXY)PROPIONIC ACID;(-)-2-(1-NAPHTHOXY)PROPIONIC ACID;FT-0756879;E80228;EN300-181837;A807548;Z111834290;""Propanoic acid, 2-(1-naphthalenyloxy)- ;2-(Naphthalen-1-yloxy)propanoic acid"";""2-(1-Naphthalenyloxy)propanoic Acid; NSC 523899; Propanoic acid, 2-?(1-?naphthalenyloxy)?-"""	216.078644	1.80087	negative	enammol	pluskal_enammol_5002_C16_id
SQIQIYYPWAELAC-UHFFFAOYSA-N	SQIQIYYPWAELAC	CC(C)n1cnc2c1ccc(C(=O)O)c2	CC(C)n1cnc2c1ccc(C(=O)O)c2	284673-16-1	284673-16-1;1-Isopropyl-1H-benzoimidazole-5-carboxylic acid;1H-Benzimidazole-5-carboxylic acid, 1-(1-methylethyl)-;1-propan-2-ylbenzimidazole-5-carboxylic acid;1-(propan-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid;CHEMBL382863;1-(Propan-2-Yl)-1h-Benzimidazole-5-Carboxylic Acid;DTXSID30405746;BDBM50475632;AKOS000302978;CS-0264081;EN300-91748;1-Isopropyl-1H-benzo[d]imidazole-5-carboxylic acid;Q27455456;Z431983770	204.089878	1.83227	positive	enammol	pluskal_enammol_5002_C16_id
CXFVLOHIQZJBGH-UHFFFAOYSA-N	CXFVLOHIQZJBGH	O=C(O)C1(C2CCCCC2)CC1	O=C(O)C1(C2CCCCC2)CC1	1-cyclohexylcyclopropane-1-carboxylic acid	1-cyclohexylcyclopropane-1-carboxylic acid;803736-51-8;SCHEMBL3839479;CXFVLOHIQZJBGH-UHFFFAOYSA-N;AKOS017530900;1-Cyclohexyl cyclopropanecarboxylic acid;1-cyclohexyl-cyclopropanecarboxylic acid;1-cyclohexylcyclopropane-1-carboxylicacid;EN300-132177	168.11503	2.4315000000000007	missing	enammol	pluskal_enammol_5002_C16_id
DZFKDPXSJIPOQX-UHFFFAOYSA-N	DZFKDPXSJIPOQX	O=C(O)CNC(=O)c1cc2c(CCC2)s1	O=C(O)CNC(=O)c1cc2c(CCC2)s1	2-{4H,5H,6H-cyclopenta[b]thiophen-2-ylformamido}acetic acid	2-{4H,5H,6H-cyclopenta[b]thiophen-2-ylformamido}acetic acid;1016533-88-2;2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetic acid;AKOS000154710;CS-0256863;EN300-65458;Z85887020;2-{4H,5H,6H-cyclopenta[b]thiophen-2-ylformamido}aceticacid;2-({4H,5H,6H-cyclopenta[b]thiophen-2-yl}formamido)acetic acid	225.045964	0.8870699999999999	both	enammol	pluskal_enammol_5002_C16_id
LDDVELARZBGXHQ-UHFFFAOYSA-N	LDDVELARZBGXHQ	Nc1c(C(=O)O)cc2CCCCc2n1	Nc1c(C(=O)O)cc2CCCCc2n1	2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylic acid	2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylic acid;68708-27-0;3-Quinolinecarboxylicacid,2-amino-5,6,7,8-tetrahydro-(6CI,9CI);Oprea1_515584;MFCD01956931;STK722414;AKOS000266669;CS-0102421;EN300-92125;2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylic;2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylicacid;Z995132224	192.089878	0.6960599999999999	positive	enammol	pluskal_enammol_5002_C16_id
TYDZWBIBMZLMSH-UHFFFAOYSA-N	TYDZWBIBMZLMSH	CC1CCc2c(C1)c(C(=O)O)n[nH]2	CC1CCc2c(C1)c(C(=O)O)n[nH]2	5-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid	5-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid;842972-14-9;5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;696645-62-2;MLS000068159;SMR000015297;ChemDiv3_014146;cid_655114;F3305-0600;SCHEMBL8282611;CHEMBL1505829;BDBM33500;DTXSID40349602;HMS1513C22;HMS1695H10;HMS2426P03;5-METHYL-4,5,6,7-TETRAHYDRO-2H-INDAZOLE-3-CARBOXYLICACID;MFCD06011086;STK345896;AKOS000269362;AKOS000303243;AKOS016040185;AKOS016345645;CCG-202904;IDI1_029944;LS-03398;EU-0099933;FT-0736564;EN300-236444;Z228590090;5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylicacid;5-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid, AldrichCPR	180.089878	1.0685699999999998	both	enammol	pluskal_enammol_5002_C16_id
BZXDLYJKTZHAKP-UHFFFAOYSA-N	BZXDLYJKTZHAKP	Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1	Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1	1-(4-METHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID	1-(4-METHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID;681827-45-2;BZXDLYJKTZHAKP-UHFFFAOYSA-N;MFCD08443081;AKOS000126014;AKOS017272378;LS-10606;CS-0225442;EN300-123891;1-(4-methyl-benzoyl)-piperidine-2-carboxylic acid;1-(4-METHYLBENZOYL)PIPERIDINE-2-CARBOXYLICACID;Z85895942	247.120843	1.9649	both	enammol	pluskal_enammol_5002_C16_id
LUTVJDHKNWWRKO-UHFFFAOYSA-N	LUTVJDHKNWWRKO	O=C(O)C1CCCOCC1	O=C(O)C1CCCOCC1	oxepane-4-carboxylic acid	oxepane-4-carboxylic acid;933747-23-0;oxepane-4-carboxylicacid;SCHEMBL22325773;AKOS014414431;BS-52505;CS-0136868;E84816;EN300-188092;Z1258684735	144.078644	0.8876999999999999	missing	enammol	pluskal_enammol_5002_C16_id
XMLJYPBOFYNZTP-UHFFFAOYSA-N	XMLJYPBOFYNZTP	CC1OCCCC1C(=O)O	CC1OCCCC1C(=O)O	2-methyloxane-3-carboxylic acid	2-methyloxane-3-carboxylic acid;1538294-78-8;AKOS017921570;CS-0237002;2-Methyltetrahydro-2H-pyran-3-carboxylic acid;EN300-176336;Tetrahydro-2-methyl-2H-pyran-3-carboxylic acid	144.078644	0.8861000000000001	missing	enammol	pluskal_enammol_5002_C17_id
FFQRKQKXMFFTME-UHFFFAOYSA-N	FFQRKQKXMFFTME	O=C(O)Cc1coc2c1cc1CCCc1c2	O=C(O)Cc1coc2c1cc1CCCc1c2	(6,7-Dihydro-5H-1-oxa-s-indacen-3-yl)-acetic acid	(6,7-Dihydro-5H-1-oxa-s-indacen-3-yl)-acetic acid;730951-34-5;2-{5H,6H,7H-indeno[5,6-b]furan-3-yl}acetic acid;2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetic acid;2-(6,7-Dihydro-5H-indeno[5,6-b]furan-3-yl)acetic acid;MLS000774639;CHEMBL1880129;SCHEMBL20588726;HMS2738C05;AKOS008967099;SMR000372399;EN300-06206;F76383;AB00587713-02;SR-01000046997;(6,7-dihydro-5h-1-oxa-s-indacen-3-yl)acetic acid;2-{5H,6H,7H-indeno[5,6-b]furan-3-yl}aceticacid;J-501644;SR-01000046997-1;Z56943774	216.078644	1.95605	missing	enammol	pluskal_enammol_5002_C17_id
PFWPNYSMOFPUPV-UHFFFAOYSA-N	PFWPNYSMOFPUPV	CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1	CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1	1-benzoyl-3-methylpiperidine-3-carboxylic acid	1-benzoyl-3-methylpiperidine-3-carboxylic acid;116140-38-6;AKOS012435099;CS-0259032;1-benzoyl-3-methylpiperidine-3-carboxylicacid;EN300-72121;Z1095276022	247.120843	1.95879	both	enammol	pluskal_enammol_5002_C17_id
LURIZRKTAXJRKU-UHFFFAOYSA-N	LURIZRKTAXJRKU	O=C(O)c1cnc(N2CCCC2)cc1	O=C(O)c1cnc(N2CCCC2)cc1	210963-95-4	"210963-95-4;6-(pyrrolidin-1-yl)nicotinic acid;6-Pyrrolidin-1-yl-nicotinic acid;6-(1-pyrrolidinyl)nicotinic acid;6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid;6-pyrrolidin-1-ylpyridine-3-carboxylic acid;3-Pyridinecarboxylic acid, 6-(1-pyrrolidinyl)-;MFCD03791234;6-pyrrolidin-1-ylnicotinic acid;6-(Pyrrolidin-1-yl)nicotinicacid;BAS 04893017;6-(1-Pyrrolidinyl)-3-pyridinecarboxylic acid;CHEMBL394289;SCHEMBL1989630;DTXSID90353315;LURIZRKTAXJRKU-UHFFFAOYSA-N;6-(pyrrolidine-1-yl)nicotinic acid;4-chloropyrimidine-2-carboxylic?acid;BBL010875;STK647885;AKOS000133900;SB53180;A4576;FT-0680598;6-(1-pyrrolidinyl)nicotinic acid, AldrichCPR;EN300-304864;F21099;7W-0272;J-518104;6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid hydrochloride;1251923-92-8;6-(Pyrrolidin-1-yl)nicotinic acid hydrochloride;6-pyrrolidin-1-ylpyridine-3-carboxylic acid hydrochloride;""6-pyrrolidin-1-ylpyridine-3-carboxylic acid;hydrochloride"";BAC92392;AKOS005259832;CS-0256955;6-(Pyrrolidin-1-yl)nicotinicacidhydrochloride;EN300-65724;Z1259161949"	192.089878	0.94468	positive	enammol	pluskal_enammol_5002_C17_id
LWCRVNLCHGGQKW-UHFFFAOYSA-N	LWCRVNLCHGGQKW	CC(C)C(=O)Nc1c(C(=O)O)c(F)ccc1	CC(C)C(=O)Nc1c(C(=O)O)c(F)ccc1	2-fluoro-6-(2-methylpropanamido)benzoic acid	2-fluoro-6-(2-methylpropanamido)benzoic acid;1153235-86-9;2-fluoro-6-(2-methylpropanoylamino)benzoic acid;AKOS008132915;2-fluoro-6-(2-methylpropanamido)benzoicacid;CS-0261148;EN300-77346;Z424765978	225.080121	1.68308	negative	enammol	pluskal_enammol_5002_C17_id
OKTPRGBVHMUMMW-UHFFFAOYSA-N	OKTPRGBVHMUMMW	O=C(O)C12CCCCC1CCC2	O=C(O)C12CCCCC1CCC2	octahydro-1H-indene-3a-carboxylic acid	octahydro-1H-indene-3a-carboxylic acid;63963-79-1;1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylic acid;octahydro-1H-indene-3a-carboxylicacid;AKOS022637682;EN300-142105	168.11503	2.4315000000000007	missing	enammol	pluskal_enammol_5002_C17_id
LDTABXJEQXILGO-UHFFFAOYSA-N	LDTABXJEQXILGO	Cn1ncc(C(=O)O)c1C1CCC1	Cn1ncc(C(=O)O)c1C1CCC1	5-Cyclobutyl-1-methyl-1H-pyrazole-4-carboxylic acid	"5-Cyclobutyl-1-methyl-1H-pyrazole-4-carboxylic acid;1785547-09-2;SCHEMBL21893929;EN300-254333;5-Cyclobutyl-1-methyl-1H-pyrazole-4-carboxylicacid;5-cyclobutyl-1-methyl-1H-pyrazole-4-carboxylic acid hydrochloride;1909326-05-1;""5-cyclobutyl-1-methylpyrazole-4-carboxylic acid;hydrochloride"";EN300-254692;5-cyclobutyl-1-methyl-1H-pyrazole-4-carboxylicacidhydrochloride"	180.089878	1.27638	positive	enammol	pluskal_enammol_5002_C17_id
WIMRYHOZLBQVIW-UHFFFAOYSA-N	WIMRYHOZLBQVIW	O=C(O)CNC1=Nc2ccccc2CC1	O=C(O)CNC1=Nc2ccccc2CC1	780032-71-5	780032-71-5;2-[(1,2,3,4-tetrahydroquinolin-2-ylidene)amino]acetic acid;(3,4-Dihydroquinolin-2-yl)glycine;2-[(3,4-dihydroquinolin-2-yl)amino]acetic acid;STL565151;AKOS008077364;AKOS026726748;AKOS030653024;AKOS037623355;EN300-28237;(Z)-N-(3,4-dihydroquinolin-2(1H)-ylidene)glycine;2-(3,4-dihydro-1H-quinolin-2-ylideneamino)acetic acid;Z425449558	204.089878	0.9016799999999996	missing	enammol	pluskal_enammol_5002_C17_id
LNABWTAJAKLZLB-UHFFFAOYSA-N	LNABWTAJAKLZLB	Cc1cc(C(=O)O)c2c(C)nn(C(C)(C)C)c2n1	Cc1cc(C(=O)O)c2c(C)nn(C(C)(C)C)c2n1	1-tert-butyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	1-tert-butyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;1118787-79-3;1-tert-butyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid;AKOS034314863;CS-0248859;EN300-41692;AB01000143-01;Z424788518;1-tert-butyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid	247.132077	1.90879	both	enammol	pluskal_enammol_5002_C18_id
CMLJGFNWFOWZBQ-UHFFFAOYSA-N	CMLJGFNWFOWZBQ	O=C(O)c1cnc(C2CC2)s1	O=C(O)c1cnc(C2CC2)s1	2-cyclopropyl-1,3-thiazole-5-carboxylic acid	2-cyclopropyl-1,3-thiazole-5-carboxylic acid;1094230-05-3;2-Cyclopropylthiazole-5-carboxylic acid;5-Carboxy-2-cyclopropyl-1,3-thiazole;SCHEMBL16703224;DTXSID50655605;MFCD11208434;2-Cyclopropylthiazole-5-carboxylicacid;AKOS009332494;AT28491;CCG-358800;PS-11796;CS-0217176;FT-0749143;EN300-70040;F8880-3851;Z385373306	169.019749	1.60928	positive	enammol	pluskal_enammol_5002_C18_id
BHNIPDIWMSLFOZ-UHFFFAOYSA-N	BHNIPDIWMSLFOZ	O=C(O)C1CCCCN1C(=O)C1CCCC1	O=C(O)C1CCCCN1C(=O)C1CCCC1	1044637-65-1	1044637-65-1;1-(CYCLOPENTYLCARBONYL)PIPERIDINE-2-CARBOXYLIC ACID;1-cyclopentanecarbonylpiperidine-2-carboxylic acid;1-(Cyclopentanecarbonyl)piperidine-2-carboxylic acid;1-(Cyclopentylcarbonyl)-2-piperidine-carboxylic acid;SCHEMBL3709107;MFCD08445234;AKOS000126642;AKOS017272453;LS-10608;CS-0217240;EN300-71903;1-(Cyclopentanecarbonyl)piperidine-2-carboxylicacid;Z85896005	225.136493	1.6422999999999996	both	enammol	pluskal_enammol_5002_C18_id
CRWCKDDTUOLQDZ-UHFFFAOYSA-N	CRWCKDDTUOLQDZ	O=C(O)c1c(N2CCCC2)cncc1	O=C(O)c1c(N2CCCC2)cncc1	3-(Pyrrolidin-1-yl)isonicotinic acid	3-(Pyrrolidin-1-yl)isonicotinic acid;1257901-68-0;3-pyrrolidin-1-ylpyridine-4-carboxylic acid;3-(pyrrolidin-1-yl)pyridine-4-carboxylic acid;3-(Pyrrolidin-1-yl)isonicotinicacid;AKOS006278885;KS-8596;CS-0443483;EN300-131467;Z1198162092	192.089878	0.94468	positive	enammol	pluskal_enammol_5002_C18_id
LCWKMFAIJGCODM-UHFFFAOYSA-N	LCWKMFAIJGCODM	CC1CCc2nc(C(=O)O)cn2C1	CC1CCc2nc(C(=O)O)cn2C1	SCHEMBL21033178	"SCHEMBL21033178;AKOS023416518;6-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylic acid;6-Methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid;1517101-28-8;6-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylic acid hydrochloride;2060006-29-1;""6-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid;hydrochloride"";EN300-317845;Z2681297959;6-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylicacidhydrochloride"	180.089878	1.05418	positive	enammol	pluskal_enammol_5002_C18_id
FXLVHFGMKHRPIU-UHFFFAOYSA-N	FXLVHFGMKHRPIU	O=C(O)CC1CCCOC1	O=C(O)CC1CCCOC1	tetrahydro-2H-pyran-3-ylacetic acid	tetrahydro-2H-pyran-3-ylacetic acid;102539-71-9;2-(oxan-3-yl)acetic acid;2-(Tetrahydro-2H-pyran-3-yl)acetic acid;MFCD10700199;oxan-3-ylacetic acid;Tetrahydropyran-3-acetic Acid;2H-Pyran-3-acetic acid, tetrahydro-;(Oxan-3-yl)acetic acid;SCHEMBL2201489;DTXSID40629239;Tetrahydro-2H-pyran-3-ylaceticacid;STK505500;AKOS000321373;AKOS016344542;LS-02960;SY084700;BB 0262201;CS-0120163;FT-0679409;EN300-44036;2-TETRAHYDRO-2H-PYRAN-3-YLACETIC ACID;F71027;Z445215100	144.078644	0.8876999999999999	missing	enammol	pluskal_enammol_5002_C18_id
OLGKAGFGKUUJIO-UHFFFAOYSA-N	OLGKAGFGKUUJIO	O=C(O)C(O)Cc1cccc2ccccc12	O=C(O)C(O)Cc1cccc2ccccc12	2-hydroxy-3-(naphthalen-1-yl)propanoic acid	2-hydroxy-3-(naphthalen-1-yl)propanoic acid;105927-85-3;2-hydroxy-3-naphthalen-1-ylpropanoic acid;SCHEMBL1826710;2-hydroxy-3-naphthylpropionic acid;MFCD21331257;AKOS015286801;2-Hydroxy-3-(1-naphthyl)propanoic Acid;SY155396;2-hydroxy-3-(naphthalen-1-yl)propanoicacid;EN300-153083;Z1269030425	216.078644	1.34467	negative	enammol	pluskal_enammol_5002_C18_id
QIUYMSWVNBLRAK-UHFFFAOYSA-N	QIUYMSWVNBLRAK	O=C(O)C1CN=C(c2ccccc2)NC1	O=C(O)C1CN=C(c2ccccc2)NC1	1955494-66-2	1955494-66-2;2-phenyl-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid;EN300-141204;2-phenyl-1,4,5,6-tetrahydropyrimidine-5-carboxylicacid;2-phenyl-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid hydrochloride;1955539-98-6;EN300-264460;2-phenyl-1,4,5,6-tetrahydropyrimidine-5-carboxylicacidhydrochloride	204.089878	0.68249	positive	enammol	pluskal_enammol_5002_C18_id
QIVBCDIJIAJPQS-SECBINFHSA-N	QIVBCDIJIAJPQS	NC(Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	D-Tryptophan	D-Tryptophan;153-94-6;H-D-Trp-OH;D(+)-Tryptophan;(R)-Tryptophan;D-TRYPTOPHANE;(+)-Tryptophan;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid;D-Trytophane;Tryptophan, D-;H-D-Typ-OH;D-Trp;(R)-2-Amino-3-(3-indolyl)propionic acid;7NS97N9H1G;CHEMBL292303;DTR;DTXSID0046989;CHEBI:16296;(R)-(+)-2-Amino-3-(3-indolyl)propionic Acid;D-Tryptophan-d5;NSC-97942;D-Trp-OH;NCGC00093372-02;MFCD00005647;D-(+)-Tryptophan;DTXCID8026989;CAS-153-94-6;1202359-57-6;(R)-(+)-tryptophan;EINECS 205-819-9;NSC 97942;(2R)-2-amino-3-(1H-indol-3-yl)propanoate;UNII-7NS97N9H1G;delta-trytophane;D-Trypophan;delta-tryptophane;DTrp;HDTrpOH;H-delta-TRP-oh;D-alpha-Amino-3-indolepropionic acid;delta-(+)-tryptophan;SCHEMBL92677;MLS000069477;GTPL5798;ACT04815;BCP16808;NSC97942;Tox21_111205;Tox21_301300;2-amino-3-indol-3-ylpropanoic acid;BDBM50043799;s6253;AKOS001426593;AKOS015924228;D-Tryptophan, >=98.0% (HPLC);Tox21_111205_1;CCG-231118;CS-W013195;DB03225;HY-W012479;delta-alpha-Amino-3-indolepropionic acid;NCGC00093372-03;NCGC00094437-05;NCGC00257553-01;AC-24064;CS-11234;SMR000059103;AM20050158;T0539;EN300-53346;C00525;T-8300;(R)-2-amino-3-(1H-indol-3-yl)propanoic acid;J-300262;Q-101644;Q27077125;Q27115085;AFA369F6-7A19-42E1-B9E9-0156A2BCE50B;Z256709618	204.089878	0.6391699999999996	both	enammol	pluskal_enammol_5002_C19_id
DMECABOZAOLLJG-UHFFFAOYSA-N	DMECABOZAOLLJG	CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1	CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1	851398-34-0	851398-34-0;1,6-diisopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;1,6-bis(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;1,6-di(propan-2-yl)pyrazolo[3,4-b]pyridine-4-carboxylic acid;MLS000761180;SCHEMBL1694872;CHEMBL1335486;DTXSID701331170;HMS1731B17;HMS2752L22;1,6-bis(methylethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid;MFCD06380320;STL229889;AKOS000122895;SMR000365314;CS-0224894;EN300-12167;AB00654707-02;Z57985991;1,6-bis(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid;1,6-di(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;1,6-Diisopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, AldrichCPR	247.132077	2.29596	both	enammol	pluskal_enammol_5002_C19_id
BJIQLSRXOWUKSC-UHFFFAOYSA-N	BJIQLSRXOWUKSC	CC1CCC(N2CC(C(=O)O)CC2=O)CC1	CC1CCC(N2CC(C(=O)O)CC2=O)CC1	1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid	1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid;85263-85-0;STK186532;AKOS000150969;AKOS022079173;CS-0259418;EN300-73276;SR-01000288296;SR-01000288296-1;1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylicacid;Z239874886;1-(4-Methylcyclohexyl)-5-oxo-3-pyrrolidinecarboxylic Acid	225.136493	1.4981999999999998	both	enammol	pluskal_enammol_5002_C19_id
BYWQLYRFPBSKKP-UHFFFAOYSA-N	BYWQLYRFPBSKKP	CC1OCCC1(C)C(=O)O	CC1OCCC1(C)C(=O)O	2,3-dimethyloxolane-3-carboxylic acid	2,3-dimethyloxolane-3-carboxylic acid;1461715-64-9;2,3-dimethyloxolane-3-carboxylicacid;AKOS023401825;EN300-133198;Z1643426568	144.078644	0.8861000000000001	missing	enammol	pluskal_enammol_5002_C19_id
KYLRPSOCSSHQKY-UHFFFAOYSA-N	KYLRPSOCSSHQKY	O=C(O)c1noc2c1COCC2	O=C(O)c1noc2c1COCC2	4H,6H,7H-pyrano[3,4-d][1,2]oxazole-3-carboxylic acid	4H,6H,7H-pyrano[3,4-d][1,2]oxazole-3-carboxylic acid;1297546-74-7;6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole-3-carboxylic acid;6,7-dihydro-4H-pyrano[3,4-d]isoxazole-3-carboxylic acid;SCHEMBL1811469;KYLRPSOCSSHQKY-UHFFFAOYSA-N;MFCD23725732;AKOS017527961;EN300-88819;E73425;4H,6H,7H-pyrano[3,4-d][1,2]oxazole-3-carboxylicacid;F2145-0939;Z1259203023	169.037508	0.2813699999999998	missing	enammol	pluskal_enammol_5002_C19_id
VNGKFWTUFPIGAO-UHFFFAOYSA-N	VNGKFWTUFPIGAO	CCn1ncc(C(=O)O)c1C1CC1	CCn1ncc(C(=O)O)c1C1CC1	5-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid	5-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid;1250680-31-9;5-cyclopropyl-1-ethylpyrazole-4-carboxylic acid;SCHEMBL20378225;MFCD14619945;STL587100;AKOS010517045;CS-0225020;EN300-122275;5-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylicacid;A1-30735;Z802540774	180.089878	1.3691799999999998	positive	enammol	pluskal_enammol_5002_C19_id
GBCIRLJMVHDESE-UHFFFAOYSA-N	GBCIRLJMVHDESE	Cc1csc(C(F)(F)C(=O)O)n1	Cc1csc(C(F)(F)C(=O)O)n1	2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetic acid	2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetic acid;1461714-21-5;AKOS026726757;EN300-122314;2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)aceticacid;Z1541758431	193.000906	1.5185	both	enammol	pluskal_enammol_5002_C19_id
NPGXXEAJMZJFSK-UHFFFAOYSA-N	NPGXXEAJMZJFSK	O=C(O)CCc1c(O)c2ccccc2cc1	O=C(O)CCc1c(O)c2ccccc2cc1	3-(1-hydroxynaphthalen-2-yl)propanoic acid	3-(1-hydroxynaphthalen-2-yl)propanoic acid;91903-12-7;SCHEMBL9748786;3-(1-hydroxynaphthalen-2-yl)propanoicacid;EN300-226988;A937527	216.078644	1.61706	negative	enammol	pluskal_enammol_5002_C19_id
DZMNCSKJMQTCMJ-UHFFFAOYSA-N	DZMNCSKJMQTCMJ	O=C(O)Cc1c(Cl)cc(Cl)cn1	O=C(O)Cc1c(Cl)cc(Cl)cn1	1000547-57-8	"1000547-57-8;2-(3,5-dichloropyridin-2-yl)acetic acid;SCHEMBL940173;DZMNCSKJMQTCMJ-UHFFFAOYSA-N;MFCD09925340;(3,5-dichloro-pyrid-2-yl)-acetic acid;2-(3,5-dichloropyridin-2-yl)aceticacid;2-(3,5-Dichloro-2-pyridyl)acetic Acid;SY343510;(3,5-dichloro-pyridin-2-yl)-acetic acid;EN300-332283;sodium 2-(3,5-dichloropyridin-2-yl)acetate;2060020-68-8;""sodium;2-(3,5-dichloropyridin-2-yl)acetate"";Sodium2-(3,5-dichloropyridin-2-yl)acetate;EN300-343581;Z2731857588"	204.969734	1.96079	positive	enammol	pluskal_enammol_5002_C20_id
DDTXFURAOJJXQX-UHFFFAOYSA-N	DDTXFURAOJJXQX	Cc1nn(-c2ccccc2F)c(C)c1CC(=O)O	Cc1nn(-c2ccccc2F)c(C)c1CC(=O)O	2-[1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid	2-[1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid;926211-55-4;2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid;[1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid;BMB21155;AKOS000126629;CS-0248550;EN300-40195;Z234969433;2-[1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]aceticacid	248.096106	1.9012	positive	enammol	pluskal_enammol_5002_C20_id
SWIGLLMSRXLGCV-UHFFFAOYSA-N	SWIGLLMSRXLGCV	Cn1cc(C(=O)O)c(C(F)(F)F)c1	Cn1cc(C(=O)O)c(C(F)(F)F)c1	1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid	1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid;130530-01-7;1-methyl-4-(trifluoromethyl)pyrrole-3-carboxylic Acid;1H-Pyrrole-3-carboxylic acid, 1-methyl-4-(trifluoromethyl)-;SCHEMBL70872;DTXSID80472660;MFCD12025862;AKOS005071814;BD-0278;SB62536;CS-0039135;EN300-130560;1-methyl-4-trifluoromethylpyrrol-3-carboxylic acid;1-methyl4-trifluoromethylpyrrole-3-carboxylic acid;A909294;1-methyl-4-trifluoromethylpyrrole-3-carboxylic acid;J-504947;1-methyl-4- (trifluoromethyl)pyrrole-3-carboxylic acid;1-methyl-4-(trifluoromethyl)-pyrrole-3-carboxylic acid;1-methyl-4-trifluoromethyl-1H-pyrrole-3-carboxylic acid;Z838905086;1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylicacid	193.035063	1.63268	missing	enammol	pluskal_enammol_5002_C20_id
NFNLJMOKEMQHAB-UHFFFAOYSA-N	NFNLJMOKEMQHAB	O=C(O)c1n[nH]c2c1CCCCC2	O=C(O)c1n[nH]c2c1CCCCC2	856256-63-8	856256-63-8;1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxylic acid;842972-72-9;2,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxylic acid;2,4,5,6,7,8-Hexahydro-cycloheptapyrazole-3-carboxylic acid;1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid;MFCD06011089;MFCD06740820;1,4,5,6,7,8-Hexahydrocycloheptapyrazole-3-carboxylic acid;SMR000015302;MLS000027214;SCHEMBL1149868;CHEMBL1528446;DTXSID80349606;2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid;HMS1695F04;HMS2405I03;1H,4H,5H,6H,7H,8H-Cyclohepta-[c]pyrazole-3-carboxylic acid;BBL034954;STK392453;AKOS000271355;AKOS000301842;AB92478;BS-3201;SY173510;BB 0219053;CS-0070857;EN300-41521;C77654;F1907-0108;F3250-0655;Z111781380;1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxylicacid;Cyclohepta[c]pyrazole-3-carboxylic acid, 1,4,5,6,7,8-hexahydro-	180.089878	1.21267	both	enammol	pluskal_enammol_5002_C20_id
QKGAYNNYZHJULN-UHFFFAOYSA-N	QKGAYNNYZHJULN	Cc1cc(-c2nc(C(=O)O)c(C)[nH]2)ccc1	Cc1cc(-c2nc(C(=O)O)c(C)[nH]2)ccc1	5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid	5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid;1225511-16-9;CHEMBL1269152;AZB51116;BDBM50329860;MFCD16153809;AKOS010124496;SY145276;EN300-118387;5-methyl-2-m-tolyl-1H-imidazole-4-carboxylic acid;5-Methyl-2-(m-tolyl)-1H-imidazole-4-carboxylic Acid;Z847158722;5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carboxylicacid	216.089878	1.84759	both	enammol	pluskal_enammol_5002_C20_id
CGNMJIBUVDGMIY-UHFFFAOYSA-N	CGNMJIBUVDGMIY	NC(C(=O)O)c1ccccc1F	NC(C(=O)O)c1ccccc1F	84145-28-8	84145-28-8;2-amino-2-(2-fluorophenyl)acetic acid;Amino(2-fluorophenyl)acetic acid;C8H8FNO2;Amino-(2-fluoro-phenyl)-acetic acid;2-fluoro-dl-phenylglycine;MFCD00042726;CHEMBL383715;DL-2-FLUOROPHENYLGLYCINE;Benzeneacetic acid, alpha-amino-2-fluoro-;( inverted exclamation markA)-amino(2-fluorophenyl)acetic acid;(S)-AMINO-(2-FLUORO-PHENYL)-ACETIC ACID;2-(2-FLUOROPHENYL)GLYCINE;Bionet2_000821;2-(2-FLUOROPHENYL)-DL-GLYCINE;dl-O-Fluorophenylglycine;dl-(2-Fluorophenyl)-glycine;SCHEMBL2628067;2-Fluoro-dl-alpha-phenylglycine;Amino-(2-Fluorophenyl)acetic acid;HMS1366F07;2-Fluoro-dl-.alpha.-phenylglycine;2-Fluoro-DL- alpha -phenylglycine;Amino(2-fluorophenyl)acetic acid #;BBL022165;BDBM50179723;STK130871;2-amino-2-(2-fluorophenyl)aceticacid;AKOS000174981;AKOS016045334;6L-340S;AB30501;AB32730;HY-W026894;2-Fluoro-DL-alpha-phenylglycine, 98%;PD180283;SY265519;BB 0249645;CS-0070918;FT-0778176;EN300-70283;(+/-)-AMINO(2-FLUOROPHENYL)ACETIC ACID;(S)-AMINO-(2-FLUORO-PHENYL)-ACETICACID;A923267;F2167-0075;Z317024726	169.053907	0.8553899999999999	missing	enammol	pluskal_enammol_5002_C20_id
HTJYUNAVWADNMV-UHFFFAOYSA-N	HTJYUNAVWADNMV	O=C(O)c1nc2cc(F)c(Cl)cc2cn1	O=C(O)c1nc2cc(F)c(Cl)cc2cn1	2306272-16-0	2306272-16-0;6-Chloro-7-fluoro-quinazoline-2-carboxylic acid;6-chloro-7-fluoroquinazoline-2-carboxylic acid;EN300-6759482	225.994533	1.6373699999999998	both	enammol	pluskal_enammol_5002_C20_id
LIBFSTFJECGZRQ-PHDIDXHHSA-N	LIBFSTFJECGZRQ	CC1CCOC(C(=O)O)C1	C[C@@H]1CCO[C@@H](C(=O)O)C1	EN300-364995	EN300-364995;rac-(2R,4R)-4-methyloxane-2-carboxylic acid	144.078644	0.8861000000000001	missing	enammol	pluskal_enammol_5002_C20_id
RNXKXUOGQKYKTH-UHNVWZDZSA-N	RNXKXUOGQKYKTH	COC1CNC(C(=O)O)C1	CO[C@H]1CN[C@H](C(=O)O)C1	(2s,4r)-4-methoxyproline	(2s,4r)-4-methoxyproline;75176-09-9;(2s,4r)-4-methoxypyrrolidine-2-carboxylic acid;trans-4-methoxy-L-proline;SCHEMBL1270327;RNXKXUOGQKYKTH-UHNVWZDZSA-N;AKOS006351747;(2s,4r)-4-methoxypyrrolidine-2-carboxylicacid;EN300-197143;Z1203732431	145.073893	-0.5521000000000003	positive	enammol	pluskal_enammol_5002_C21_id
FTDBLLSABPDLMJ-UHFFFAOYSA-N	FTDBLLSABPDLMJ	O=C(O)c1ccc(Cn2cc(Cl)cn2)o1	O=C(O)c1ccc(Cn2cc(Cl)cn2)o1	312309-03-8	312309-03-8;5-[(4-Chloro-1H-pyrazol-1-yl)methyl]-2-furoic acid;5-[(4-chloro-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid;5-(4-Chloro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid;5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxylic acid;MFCD01852387;5-((4-Chloro-1H-pyrazol-1-yl)methyl)furan-2-carboxylic acid;Oprea1_030392;DTXSID10342286;FTDBLLSABPDLMJ-UHFFFAOYSA-N;BBL037824;STK063841;AKOS000304108;FS-6156;CS-0216829;EN300-62068;5-(4-chloropyrazol-1-ylmethyl)furan-2-carboxylic acid;F2169-0695;Z275163834;5-[(4-Chloro-1H-pyrazol-1-yl)methyl]-2-furoic acid #;Furane-2-carboxylic acid, 5-(4-chloro-1-pyrazolylmethyl)-;5-((4-Chloro-1H-pyrazol-1-yl)methyl)furan-2-carboxylicacid;5-(4-chloro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid, AldrichCPR	226.01452	1.76658	both	enammol	pluskal_enammol_5002_C21_id
TYGSEAARXZYDNY-UHFFFAOYSA-N	TYGSEAARXZYDNY	Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O	Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O	926249-83-4	926249-83-4;2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid;[1-(4-Fluoro-phenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetic acid;2-(1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid;2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid;SCHEMBL1194345;TYGSEAARXZYDNY-UHFFFAOYSA-N;AKOS000127811;CS-0248863;EN300-41699;F3379-1030;Z239550932;[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid;2-(1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)aceticacid	248.096106	1.9012	both	enammol	pluskal_enammol_5002_C21_id
GEEJJJDJRQFITF-UHFFFAOYSA-N	GEEJJJDJRQFITF	Cc1c(C(=O)O)ccc2cnc(C3CC3)n12	Cc1c(C(=O)O)ccc2cnc(C3CC3)n12	3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylic acid	3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylic acid;1432679-42-9;AKOS033476495;AT29057;EN300-127893;Z1606764623;3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylicacid	216.089878	1.83998	positive	enammol	pluskal_enammol_5002_C21_id
KZUACDDPWCQMEY-UHFFFAOYSA-N	KZUACDDPWCQMEY	Cn1c(=O)oc2c(C(=O)O)cccc21	Cn1c(=O)oc2c(C(=O)O)cccc21	3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid	3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid;1423029-68-8;3-METHYL-2-OXO-1,3-BENZOXAZOLE-7-CARBOXYLIC ACID;SCHEMBL21818536;AKOS023560446;CS-0222753;EN300-112488;Z1443550639;3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylicacid	193.037508	1.24646	missing	enammol	pluskal_enammol_5002_C21_id
MUADOXKIIFHTSR-UHFFFAOYSA-N	MUADOXKIIFHTSR	O=C(O)CNc1cc(F)ccc1	O=C(O)CNc1cc(F)ccc1	5319-43-7	"5319-43-7;2-(3-FLUOROPHENYLAMINO)ACETIC ACID;2-((3-Fluorophenyl)amino)acetic acid;2-(3-fluoroanilino)acetic acid;2-[(3-fluorophenyl)amino]acetic acid;(3-Fluorophenyl)glycine;N-(3-Fluorophenyl)glycine;SCHEMBL1430415;MUADOXKIIFHTSR-UHFFFAOYSA-N;DTXSID301312186;AMY14340;2-((3-Fluorophenyl)amino)aceticacid;MFCD10029158;AKOS000101434;BS-28895;CS-0453319;EN300-146291;2-[(3-fluorophenyl)amino]acetic acid hydrochloride;1306603-97-3;""2-(3-fluoroanilino)acetic acid;hydrochloride"";CS-0261205;EN300-77637;2-[(3-fluorophenyl)amino]aceticacidhydrochloride;Z1259339950"	169.053907	0.94159	negative	enammol	pluskal_enammol_5002_C21_id
JVMWILVZWBIZIE-UHFFFAOYSA-N	JVMWILVZWBIZIE	Cc1ncc2CC(C(=O)O)CCn21	Cc1ncc2CC(C(=O)O)CCn21	1522801-56-4	"1522801-56-4;3-Methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid;EN300-217532;3-Methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylicacid;3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride;1780940-10-4;""3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylic acid;hydrochloride"";EN300-218132;Z2168541797;3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylicacidhydrochloride"	180.089878	0.7291000000000001	both	enammol	pluskal_enammol_5002_C21_id
DJJLKDMESZPSAM-UHFFFAOYSA-N	DJJLKDMESZPSAM	O=C(O)c1ccc(-c2cscn2)cc1	O=C(O)c1ccc(-c2cscn2)cc1	877758-98-0	877758-98-0;4-(1,3-thiazol-4-yl)benzoic acid;4-(Thiazol-4-yl)benzoic acid;4-(4-carboxyphenyl)thiazole;4-(Thiazol-4-yl)benzoicacid;SCHEMBL600911;CHEMBL3452467;DTXSID90655821;CKB75898;AKOS009457045;EN300-104880;Z415646066;877674-95-8	205.019749	2.07357	positive	enammol	pluskal_enammol_5002_C21_id
SEZIDHKMGVYRTB-UHFFFAOYSA-N	SEZIDHKMGVYRTB	O=C(O)CCc1cc(F)cnc1	O=C(O)CCc1cc(F)cnc1	3-(5-fluoropyridin-3-yl)propanoic acid	3-(5-fluoropyridin-3-yl)propanoic acid;22620-28-6;XAA62028;AKOS014777720;3-(5-fluoropyridin-3-yl)propanoicacid;CS-0120087;EN300-125831;A1-08720;Z1262517660	169.053907	1.18319	both	enammol	pluskal_enammol_5002_C22_id
QGFIXCKXSHFBJX-UHFFFAOYSA-N	QGFIXCKXSHFBJX	O=C(O)c1coc(Cl)c1	O=C(O)c1coc(Cl)c1	5-chlorofuran-3-carboxylic acid	5-chlorofuran-3-carboxylic acid;116779-81-8;SCHEMBL940913;5-chlorofuran-3-carboxylicacid;5-chloro-3-furancarboxylic acid;QGFIXCKXSHFBJX-UHFFFAOYSA-N;AT17316;EN300-2991428;Z1255365854	145.977072	1.57649	missing	enammol	pluskal_enammol_5002_C22_id
ZAFOSGZICIJIGO-UHFFFAOYSA-N	ZAFOSGZICIJIGO	CN1CCN(C(=O)c2ccccc2C(=O)O)CC1	CN1CCN(C(=O)c2ccccc2C(=O)O)CC1	20320-46-1	20320-46-1;2-(4-methylpiperazine-1-carbonyl)benzoic acid;2-[(4-methylpiperazin-1-yl)carbonyl]benzoic acid;NSC 175229;2-(4-Methyl-piperazine-1-carbonyl)-benzoic acid;NSC175229;Oprea1_349790;Oprea1_837531;SCHEMBL11887769;DTXSID20306298;BENZOIC ACID,2-[(4-METHYL-1-PIPERAZINYL)CARBONYL]-;HMS1671D01;STK372075;AKOS000128843;NSC-175229;SB75003;SDCCGMLS-0064667.P001;SDCCGMLS-0064667.P002;CS-0251260;EN300-54152;2-[(4-methyl-1-piperazinyl)carbonyl]benzoicacid;AQ-360/41615677;Z57711051;F1929-0761;2-[(4-methylpiperazin-1-yl)carbonyl]benzoic acid, AldrichCPR	248.116092	0.6629799999999999	positive	enammol	pluskal_enammol_5002_C22_id
FHGSRJMDQOUNQL-UHFFFAOYSA-N	FHGSRJMDQOUNQL	O=C(O)CCN1CCCS1(=O)=O	O=C(O)CCN1CCCS1(=O)=O	3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid	3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid;1016749-41-9;3-(1,1-DIOXO-1$L^{6},2-THIAZOLIDIN-2-YL)PROPANOIC ACID;AKOS000167696;EN300-44873;3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoicacid;3-(1,1-dioxo-1|E?,2-thiazolidin-2-yl)propanoic acid;Z285921176;3-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)propanoic acid;3-(1,1-dioxo-1 lambda {6},2-thiazolidin-2-yl)propanoic acid	193.040879	-0.5034000000000001	both	enammol	pluskal_enammol_5002_C22_id
DTTFNLNWXBRFQF-UHFFFAOYSA-N	DTTFNLNWXBRFQF	O=C(O)c1cc2c(cc1)S(=O)(=O)CCC2	O=C(O)c1cc2c(cc1)S(=O)(=O)CCC2	720693-13-0	720693-13-0;2H-1-Benzothiopyran-6-carboxylic acid, 3,4-dihydro-, 1,1-dioxide;1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylic acid;Thiochromane-6-carboxylic acid 1,1-dioxide;1,1-dioxo-3,4-dihydro-2h-1lambda6-benzothiopyran-6-carboxylic acid;starbld0020297;SCHEMBL4409939;DTXSID90727613;EN300-6492225;Z1813186513;1,1-Dioxo-1,2,3,4-tetrahydro-1-benzothiopyran-6-carboxylic acid	226.02998	0.88727	negative	enammol	pluskal_enammol_5002_C22_id
NGJFDFAIRAKMPJ-UHFFFAOYSA-N	NGJFDFAIRAKMPJ	CN(C)c1nc2ccccc2c(C(=O)O)c1	CN(C)c1nc2ccccc2c(C(=O)O)c1	2-(dimethylamino)quinoline-4-carboxylic acid	2-(dimethylamino)quinoline-4-carboxylic acid;933728-79-1;2-(Dimethylamino)-4-quinolinecarboxylic acid;SCHEMBL16832665;BBL036706;MFCD03419323;STL559085;AKOS009325096;AT27582;SB70184;VS-13643;2-(dimethylamino)quinoline-4-carboxylicacid;EN300-126681;AO-022/43514094;Z382818774	216.089878	1.1352600000000002	both	enammol	pluskal_enammol_5002_C22_id
SILWMAYWINQECB-UHFFFAOYSA-N	SILWMAYWINQECB	O=C(O)c1cccc(-c2cscn2)c1	O=C(O)c1cccc(-c2cscn2)c1	3-(1,3-thiazol-4-yl)benzoic acid	3-(1,3-thiazol-4-yl)benzoic acid;1083368-99-3;3-(Thiazol-4-yl)benzoic acid;SCHEMBL4079387;3-(1,3-thiazol-4-yl)benzoicacid;AKOS008154120;EN300-94318;F73596;Z1095337606	205.019749	2.07357	positive	enammol	pluskal_enammol_5002_C22_id
HOHDRALPTPPVRL-UHFFFAOYSA-N	HOHDRALPTPPVRL	CC1CCCc2ncc(C(=O)O)n21	CC1CCCc2ncc(C(=O)O)n21	1557579-29-9	"1557579-29-9;5-Methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylic acid;SCHEMBL21816355;AKOS023571446;EN300-252579;5-Methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylicacid;5-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylic acid hydrochloride;1955539-69-1;""5-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride"";SCHEMBL21816321;EN300-264095;Z2433121437;5-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylicacidhydrochloride"	180.089878	1.36918	positive	enammol	pluskal_enammol_5002_C22_id
SIXDNAOJMRQGSG-UHFFFAOYSA-N	SIXDNAOJMRQGSG	O=C(O)C1CCS(=O)(=O)c2ccccc21	O=C(O)C1CCS(=O)(=O)c2ccccc21	405103-19-7	405103-19-7;1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-4-carboxylic acid;1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid;SCHEMBL1847062;SIXDNAOJMRQGSG-UHFFFAOYSA-N;AKOS020244287;1,1-dioxothiochroman-4-carboxylic acid;Thiochromane-4-carboxylic acid 1,1-dioxide;EN300-205844;Z1470144485;1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-4-carboxylicacid	226.02998	0.8694800000000003	negative	enammol	pluskal_enammol_5002_D3_id
LRHONBYCCYYORC-UHFFFAOYSA-N	LRHONBYCCYYORC	CCn1ncc(C(=O)O)c1-c1ccccc1	CCn1ncc(C(=O)O)c1-c1ccccc1	1-ethyl-5-phenyl-1H-pyrazole-4-carboxylic acid	1-ethyl-5-phenyl-1H-pyrazole-4-carboxylic acid;1250673-36-9;1-ethyl-5-phenylpyrazole-4-carboxylic acid;AKOS010626770;CS-0237110;1-ethyl-5-phenyl-1H-pyrazole-4-carboxylicacid;EN300-178059;Z808584816	216.089878	1.83347	positive	enammol	pluskal_enammol_5002_D3_id
DOQYIHDXXZIGCV-UHFFFAOYSA-N	DOQYIHDXXZIGCV	CC1CCn2ncc(C(=O)O)c2C1	CC1CCn2ncc(C(=O)O)c2C1	5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxylic acid	5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxylic acid;876379-81-6;5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylic acid;SCHEMBL4908593;BKB37981;AKOS023558907;EN300-257080;Z1262557037;5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxylicacid	180.089878	1.05418	positive	enammol	pluskal_enammol_5002_D3_id
MYTFMYCKRMLWAB-UHFFFAOYSA-N	MYTFMYCKRMLWAB	Cc1nc(C(=O)N2CCCCC2C(=O)O)ccc1	Cc1nc(C(=O)N2CCCCC2C(=O)O)ccc1	1-(6-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid	1-(6-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid;1101831-30-4;AKOS000147043;AKOS022489196;CS-0223668;EN300-116216;Z278018406;1-(6-methylpyridine-2-carbonyl)piperidine-2-carboxylicacid	248.116092	1.3599	positive	enammol	pluskal_enammol_5002_D3_id
IUUOGPKUINKWJC-UHFFFAOYSA-N	IUUOGPKUINKWJC	Cc1c2cc(C(=O)O)[nH]c2cc(F)c1	Cc1c2cc(C(=O)O)[nH]c2cc(F)c1	6-fluoro-4-methyl-1H-indole-2-carboxylic acid	6-fluoro-4-methyl-1H-indole-2-carboxylic acid;1249870-64-1;6-Fluoro-4-methylindole-2-carboxylic Acid;SCHEMBL20505503;AKOS011404818;6-fluoro-4-methyl-1H-indole-2-carboxylicacid;EN300-79531;Z959351834	193.053907	1.77578	negative	enammol	pluskal_enammol_5002_D3_id
ORABVXWUIHLPPW-WHFBIAKZSA-N	ORABVXWUIHLPPW	CC1OCCOC1C(=O)O	C[C@@H]1OCCO[C@@H]1C(=O)O	2091906-33-9	2091906-33-9;(2S,3S)-3-Methyl-1,4-dioxane-2-carboxylic acid;EN300-299215;rac-(2R,3R)-3-methyl-1,4-dioxane-2-carboxylic acid;rac-(2R,3R)-3-methyl-1,4-dioxane-2-carboxylic acid, cis	146.057909	-0.1251	missing	enammol	pluskal_enammol_5002_D3_id
ORSGNNVYFOPYKB-UHFFFAOYSA-N	ORSGNNVYFOPYKB	O=C(O)c1nc(-c2ccccc2)cs1	O=C(O)c1nc(-c2ccccc2)cs1	4-PHENYLTHIAZOLE-2-CARBOXYLIC ACID	"4-PHENYLTHIAZOLE-2-CARBOXYLIC ACID;59020-44-9;4-phenyl-1,3-thiazole-2-carboxylic Acid;4-phenyl-thiazole-2-carboxylic acid;MFCD00990415;2-Thiazolecarboxylic acid, 4-phenyl-;4-Phenylthiazole-2-carboxylicacid;Oprea1_319406;SCHEMBL167820;CHEMBL4586011;DTXSID50397710;ORSGNNVYFOPYKB-UHFFFAOYSA-N;4-phenyl-thiazole-2carboxylic acid;AKOS005174051;AB07910;AS-31029;SY076341;TS-02930;CS-0067932;FT-0683753;EN300-264768;A832109;J-515955;4-Phenyl-1,3-thiazole-2-carboxylic acid, AldrichCPR;F0341-0597;sodium 4-phenyl-1,3-thiazole-2-carboxylate;1246551-70-1;4-Phenyl-thiazole-2-carboxylic acid sodium salt;""sodium;4-phenyl-1,3-thiazole-2-carboxylate"";SB32166;sodium4-phenyl-1,3-thiazole-2-carboxylate;CS-0247712;EN300-37238;Z381072284"	205.019749	2.07357	positive	enammol	pluskal_enammol_5002_D3_id
VTWAJTGRBAZVFC-UHFFFAOYSA-N	VTWAJTGRBAZVFC	Cc1c(C(=O)O)oc(C(C)C)n1	Cc1c(C(=O)O)oc(C(C)C)n1	4-methyl-2-(propan-2-yl)-1,3-oxazole-5-carboxylic acid	4-methyl-2-(propan-2-yl)-1,3-oxazole-5-carboxylic acid;1268091-73-1;4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid;SCHEMBL19913372;AKOS014313226;AT29306;CS-0239566;EN300-215399;4-methyl-2-(propan-2-yl)-1,3-oxazole-5-carboxylicacid;Z1251360732	169.073893	1.64049	both	enammol	pluskal_enammol_5002_D3_id
WWTABXAXNXQPOH-UHNVWZDZSA-N	WWTABXAXNXQPOH	CN1CC(F)CC1C(=O)O	CN1C[C@H](F)C[C@H]1C(=O)O	1007912-97-1	"1007912-97-1;(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carboxylic acid;SCHEMBL755185;WWTABXAXNXQPOH-UHNVWZDZSA-N;DTXSID201302687;(4R)-4-Fluoro-1-methyl-L-proline;MFCD19229993;AKOS006381350;EN300-210428;(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carboxylicacid;(2S,4R)-4-Fluoro-1-methyl-pyrrolidine-2-carboxylic acid;(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carboxylic acid hydrochloride;1007878-14-9;EN300-246192;(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carboxylicacidhydrochloride;""(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carboxylic acid;hydrochloride"""	147.069557	0.1131999999999996	both	enammol	pluskal_enammol_5002_D4_id
NKHBUGPSFOPHET-UHFFFAOYSA-N	NKHBUGPSFOPHET	Cc1ccc(-n2nc(C(=O)O)cc2C)cc1	Cc1ccc(-n2nc(C(=O)O)cc2C)cc1	835-60-9	835-60-9;5-methyl-1-p-tolyl-1h-pyrazole-3-carboxylic acid;5-Methyl-1-(p-tolyl)-1H-pyrazole-3-carboxylic acid;5-methyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid;5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid;MFCD08443745;AKOS009151499;NS-02503;CS-0232097;FT-0766440;EN300-126291;5-Methyl-1-(p-tolyl)-1H-pyrazole-3-carboxylicacid;Z285225020	216.089878	1.8332	positive	enammol	pluskal_enammol_5002_D4_id
BOEMFEOUVXWWNZ-UHFFFAOYSA-N	BOEMFEOUVXWWNZ	CC(=O)Nc1ccccc1CC(=O)O	CC(=O)Nc1ccccc1CC(=O)O	2-(2-acetamidophenyl)acetic acid	2-(2-acetamidophenyl)acetic acid;103205-34-1;[2-(acetylamino)phenyl]acetic acid;2-(acetamino)phenylacetic acid;SCHEMBL3054871;2-(2-acetamidophenyl)aceticacid;BOEMFEOUVXWWNZ-UHFFFAOYSA-N;AKOS011825024;EN300-73411;Z992494004;UQV	193.073893	0.8367799999999999	both	enammol	pluskal_enammol_5002_D4_id
UTSSXYRZEMUIAT-UHFFFAOYSA-N	UTSSXYRZEMUIAT	Cc1nc2c(CC(C(=O)O)CC2)[nH]1	Cc1nc2c(CC(C(=O)O)CC2)[nH]1	767254-15-9	767254-15-9;2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid;DTXSID30444978;AKOS006330512;EN300-129203;F2147-1774;Z1198219474;1h-benzimidazole-5-carboxylic acid,4,5,6,7-tetrahydro-2-methyl-;2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylicacid;2-Methyl-4,5,6,7-tetrahydro-1H-benzimidazole-6-carboxylic acid	180.089878	0.74349	positive	enammol	pluskal_enammol_5002_D4_id
YGEZHIXGWRVVLY-UHFFFAOYSA-N	YGEZHIXGWRVVLY	CCCc1nc(C)c(C(=O)O)o1	CCCc1nc(C)c(C(=O)O)o1	4-methyl-2-propyl-1,3-oxazole-5-carboxylic acid	4-methyl-2-propyl-1,3-oxazole-5-carboxylic acid;113366-52-2;DTXSID901266587;AKOS014774826;4-Methyl-2-propyl-5-oxazolecarboxylic acid;CS-0239926;EN300-221089;4-methyl-2-propyl-1,3-oxazole-5-carboxylicacid	169.073893	1.46959	positive	enammol	pluskal_enammol_5002_D4_id
SNQHAQGRGDHJFK-UHFFFAOYSA-N	SNQHAQGRGDHJFK	O=C(O)C1CCCN1c1c2ccsc2ncn1	O=C(O)C1CCCN1c1c2ccsc2ncn1	1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid	1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid;1028366-39-3;1-THIENO[2,3-D]PYRIMIDIN-4-YLPYRROLIDINE-2-CARBOXYLIC ACID;Thieno[2,3-d]pyrimidin-4-ylproline;1-(thieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid;starbld0023483;AKOS009113559;CS-0291706;EN300-68961;Z228589422	249.057198	0.9356700000000002	both	enammol	pluskal_enammol_5002_D4_id
BBAVFERODPJBFD-UHFFFAOYSA-N	BBAVFERODPJBFD	O=C(O)C12CCCN(CC1)S2(=O)=O	O=C(O)C12CCCN(CC1)S2(=O)=O	2241138-48-5	2241138-48-5;8,8-Dioxo-8lambda6-thia-1-azabicyclo[3.2.1]octane-5-carboxylic acid;8,8-dioxo-8;EN300-1719042;Z3214816499;8,8-dioxo-8|E?-thia-1-azabicyclo[3.2.1]octane-5-carboxylic acid;8-Thia-1-azabicyclo[3.2.1]octane-5-carboxylic acid 8,8-dioxide	205.040879	-0.3609	negative	enammol	pluskal_enammol_5002_D4_id
ALIZCAWAWGTRCZ-UHFFFAOYSA-N	ALIZCAWAWGTRCZ	O=C(O)Cc1csc(N2CCCC2=O)n1	O=C(O)Cc1csc(N2CCCC2=O)n1	848658-78-6	848658-78-6;[2-(2-Oxo-pyrrolidin-1-yl)-thiazol-4-yl]-acetic acid;2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetic Acid;[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetic acid;2-(2-(2-Oxopyrrolidin-1-yl)thiazol-4-yl)acetic acid;DTXSID601249209;HMS1750M20;MFCD07329997;AKOS000302291;WAY-655435;CS-0234324;EN300-14081;2-(2-Oxo-1-pyrrolidinyl)-4-thiazoleacetic acid;SR-01000073155;SR-01000073155-1;2-(2-(2-Oxopyrrolidin-1-yl)thiazol-4-yl)aceticacid;Z96092051	226.041213	0.4616800000000001	positive	enammol	pluskal_enammol_5002_D4_id
VMEAXZONZOBPCO-WDSKDSINSA-N	VMEAXZONZOBPCO	O=C(O)C1C2CCCN(C2)S1(=O)=O	O=C(O)[C@@H]1[C@H]2CCCN(C2)S1(=O)=O	2445750-31-0	2445750-31-0;(5S,6S)-7,7-Dioxo-7lambda6-thia-1-azabicyclo[3.2.1]octane-6-carboxylic acid;EN300-26869425;rac-(5R,6R)-7,7-dioxo-7lambda6-thia-1-azabicyclo[3.2.1]octane-6-carboxylic acid	205.040879	-0.5049999999999999	negative	enammol	pluskal_enammol_5002_D5_id
LPTFRCQWMJZSCV-UHFFFAOYSA-N	LPTFRCQWMJZSCV	CC(C)Oc1c(C(=O)O)ccc(C(F)(F)F)n1	CC(C)Oc1c(C(=O)O)ccc(C(F)(F)F)n1	2-(propan-2-yloxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid	2-(propan-2-yloxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid;1506745-64-7;2-propan-2-yloxy-6-(trifluoromethyl)pyridine-3-carboxylic acid;AKOS018436716;EN300-179174;Z1352968963;2-(propan-2-yloxy)-6-(trifluoromethyl)pyridine-3-carboxylicacid	249.061278	2.0139700000000005	negative	enammol	pluskal_enammol_5002_D5_id
LOMBTNSVSZTUDK-UHFFFAOYSA-N	LOMBTNSVSZTUDK	CN1CCOc2c(C(=O)O)cccc21	CN1CCOc2c(C(=O)O)cccc21	134372-61-5	134372-61-5;4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;4-methyl-3,4-dihydro-2h-benzo[1,4]oxazine-8-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;SCHEMBL1339887;LOMBTNSVSZTUDK-UHFFFAOYSA-N;AKOS017532115;AT20517;EN300-1268443;Z1262517109;4-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid;4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylicacid	193.073893	0.31567	positive	enammol	pluskal_enammol_5002_D5_id
BSRVSYHHHOIGSO-UHFFFAOYSA-N	BSRVSYHHHOIGSO	O=C(O)c1cc2c(CCC2)[nH]1	O=C(O)c1cc2c(CCC2)[nH]1	1041429-45-1	1041429-45-1;1H,4H,5H,6H-cyclopenta[b]pyrrole-2-carboxylic acid;1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid;Cyclopenta[b]pyrrole-2-carboxylic acid, 1,4,5,6-tetrahydro-;SCHEMBL1004852;BSRVSYHHHOIGSO-UHFFFAOYSA-N;AKOS023401142;AT38130;CS-0030015;EN300-128020;1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylicacid;Z1262527735;1,4,5,6-tetrahydro-cyclopenta[b]pyrrole-2-carboxylic acid	151.063329	1.03747	missing	enammol	pluskal_enammol_5002_D5_id
DNKWITUQMVGRPV-UHFFFAOYSA-N	DNKWITUQMVGRPV	CCNC(=O)Nc1c(C(=O)O)c(F)ccc1	CCNC(=O)Nc1c(C(=O)O)c(F)ccc1	2-[(ethylcarbamoyl)amino]-6-fluorobenzoic acid	2-[(ethylcarbamoyl)amino]-6-fluorobenzoic acid;1153395-12-0;2-(ethylcarbamoylamino)-6-fluorobenzoic acid;AKOS008132410;CS-0252556;2-[(ethylcarbamoyl)amino]-6-fluorobenzoicacid;EN300-60779;Z424767616	226.07537	1.22998	both	enammol	pluskal_enammol_5002_D5_id
AQRVUMXOCHIWOV-UHFFFAOYSA-N	AQRVUMXOCHIWOV	Cc1noc(C)c1C(C)C(=O)O	Cc1noc(C)c1C(C)C(=O)O	2-(dimethyl-1,2-oxazol-4-yl)propanoic acid	2-(dimethyl-1,2-oxazol-4-yl)propanoic acid;897008-27-4;2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid;AKOS003673059;AKOS016909939;2-(dimethyl-1,2-oxazol-4-yl)propanoicacid;CS-0252943;EN300-62070;Z951181088	169.073893	1.31541	both	enammol	pluskal_enammol_5002_D5_id
ZQOMVYJXWOMHKP-UHFFFAOYSA-N	ZQOMVYJXWOMHKP	CC(C)c1ccc(C(=O)O)c(=O)[nH]1	CC(C)c1ccc(C(=O)O)c(=O)[nH]1	98483-00-2	98483-00-2;6-Isopropyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid;6-ISOPROPYL-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBOXYLIC ACID;6-Isopropyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid;2-oxo-6-propan-2-yl-1H-pyridine-3-carboxylic acid;2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxylic acid;3-Carboxy-6-isopropyl-2(1H)-pyridinone;3-Pyridinecarboxylic acid, 1,2-dihydro-6-(1-methylethyl)-2-oxo-;CHEMBL301753;SCHEMBL5124119;SCHEMBL9690501;DTXSID20543348;ZQOMVYJXWOMHKP-UHFFFAOYSA-N;YDA48300;MFCD08445771;AKOS000301934;SB53921;BS-36533;CS-0234840;EN300-148245;6-Isopropyl-2-oxo-1,2-dihydropyridine-3-carboxylicacid;F3379-0296;Z431947160	181.073893	1.98697	both	enammol	pluskal_enammol_5002_D5_id
XMXARGHDAOOJOB-UHFFFAOYSA-N	XMXARGHDAOOJOB	Cn1ncc(C(=O)O)c1Cc1ccccc1	Cn1ncc(C(=O)O)c1Cc1ccccc1	5-benzyl-1-methyl-1H-pyrazole-4-carboxylic acid	5-benzyl-1-methyl-1H-pyrazole-4-carboxylic acid;116344-33-3;SCHEMBL22534352;DTXSID601205784;AKOS022652093;EN300-181005;5-benzyl-1-methyl-1H-pyrazole-4-carboxylicacid;Z1508990529;1-Methyl-5-(phenylmethyl)-1H-pyrazole-4-carboxylic acid	216.089878	1.5449700000000002	positive	enammol	pluskal_enammol_5002_D5_id
IOXIIOUTRNRNQM-UHFFFAOYSA-N	IOXIIOUTRNRNQM	O=C(O)c1noc2c1CCCCC2	O=C(O)c1noc2c1CCCCC2	33230-32-9	33230-32-9;5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid;5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxylic acid;MFCD04969900;4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxylic acid;SCHEMBL20507181;DTXSID20426900;BBL011814;STK347000;AKOS000273640;AS-44065;CS-0217755;FT-0678787;EN300-83721;Z339274916;5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylicacid;5,6,7,8-TETRAHYDRO-4 H-CYCLOHEPTA[ D ]ISOXAZOLE-3-CARBOXYLIC ACID	181.073893	1.4775699999999998	missing	enammol	pluskal_enammol_5002_D6_id
CJBLYZVOLFSDLQ-UHFFFAOYSA-N	CJBLYZVOLFSDLQ	CC(Cc1nc2ccccc2nc1)C(=O)O	CC(Cc1nc2ccccc2nc1)C(=O)O	2-methyl-3-(quinoxalin-2-yl)propanoic acid	2-methyl-3-(quinoxalin-2-yl)propanoic acid;1500623-10-8;2-methyl-3-quinoxalin-2-ylpropanoic acid;AKOS018286668;2-methyl-3-(quinoxalin-2-yl)propanoicacid;CS-0239088;EN300-205411	216.089878	1.40987	positive	enammol	pluskal_enammol_5002_D6_id
PPQOXDSSWJFEEK-UHFFFAOYSA-N	PPQOXDSSWJFEEK	Cc1csc(N2CCCC(C(=O)O)C2)n1	Cc1csc(N2CCCC(C(=O)O)C2)n1	1-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxylic acid	1-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxylic acid;927803-57-4;1-(4-Methylthiazol-2-yl)piperidine-3-carboxylic acid;CMB80357;AKOS000140278;AKOS022475353;CS-0251785;EN300-56082;1-(4-Methylthiazol-2-yl)piperidine-3-carboxylicacid;Z275027076;1-(4-Methyl-1,3-thiazol-2-yl)-3-piperidinecarboxylic acid	226.077599	1.3172	positive	enammol	pluskal_enammol_5002_D6_id
JCJZFTAHHQABSB-UHFFFAOYSA-N	JCJZFTAHHQABSB	N#Cc1cc(C2(C(=O)O)CC2)cc(F)c1	N#Cc1cc(C2(C(=O)O)CC2)cc(F)c1	1-(3-cyano-5-fluorophenyl)cyclopropane-1-carboxylic acid	1-(3-cyano-5-fluorophenyl)cyclopropane-1-carboxylic acid;1314761-92-6;AKOS026649094;CS-0120428;EN300-207098;1-(3-cyano-5-fluorophenyl)cyclopropane-1-carboxylicacid	205.053907	1.70416	negative	enammol	pluskal_enammol_5002_D6_id
VUJQYXUPWQWTPD-UHFFFAOYSA-N	VUJQYXUPWQWTPD	O=C(O)c1c(C2CC2)cco1	O=C(O)c1c(C2CC2)cco1	3-cyclopropylfuran-2-carboxylic acid	3-cyclopropylfuran-2-carboxylic acid;1803584-42-0;cyclopropylfurancarboxylic;3-cyclopropylfuran-2-carboxylicacid;AKOS033932681;AT17165;EN300-205728;Z2026104781	152.047344	1.74578	positive	enammol	pluskal_enammol_5002_D6_id
QNSWMCHYUYYFKA-UHFFFAOYSA-N	QNSWMCHYUYYFKA	COc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1	COc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1	2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid	2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid;75810-50-3;MFCD07379677;SCHEMBL11478762;BBL030773;STK931788;AKOS005661622;VS-10029;EN300-78924;Z1188445162;2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylicacid;2-(4-METHOXYPHENYL)-1-METHYL-5-OXO-3-PYRROLIDINECARBOXYLIC ACID	249.100108	0.7820799999999999	both	enammol	pluskal_enammol_5002_D6_id
WBZUWTTYEQKRHF-UHFFFAOYSA-N	WBZUWTTYEQKRHF	CN(C)C(=O)c1cc(C(=O)O)ccc1	CN(C)C(=O)c1cc(C(=O)O)ccc1	3-(dimethylcarbamoyl)benzoic acid	3-(dimethylcarbamoyl)benzoic acid;858981-15-4;MFCD12173495;SCHEMBL1255459;3-(dimethylcarbamoyl)benzoicacid;WBZUWTTYEQKRHF-UHFFFAOYSA-N;DTXSID001346425;3-(N,N-dimethylcarbamoyl)benzoic acid;AKOS008132005;BS-13970;SY123585;Benzoic acid, 3-[(dimethylamino)carbonyl]-;CS-0038796;EN300-68424;Z425332788	193.073893	0.97718	positive	enammol	pluskal_enammol_5002_D6_id
KSKLKJYVYVPIFW-UHFFFAOYSA-N	KSKLKJYVYVPIFW	Cc1noc(C)c1CCC(=O)O	Cc1noc(C)c1CCC(=O)O	116423-07-5	116423-07-5;3-(3,5-dimethylisoxazol-4-yl)propanoic acid;3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid;3-(3,5-Dimethyl-isoxazol-4-yl)-propionic acid;3-(dimethyl-1,2-oxazol-4-yl)propanoic acid;3-(3,5-dimethylisoxazol-4-yl)propionic acid;4-Isoxazolepropanoic acid, 3,5-dimethyl-;3-(3,5-dimethyl-4-isoxazolyl)propanoic acid;MFCD02628165;MLS000716196;SCHEMBL314801;CHEMBL2141909;DTXSID30360245;KSKLKJYVYVPIFW-UHFFFAOYSA-N;HMS1633B14;HMS2630C15;BBL013024;STK396607;AKOS000264073;4-Isoxazolepropanoicacid,3,5-dimethyl-;SMR000277713;VS-03644;BB 0219099;FT-0677941;EN300-11755;beta-(3,5-dimethyl-4-isoxazolyl)propionic acid;Z57981094;F2124-0592;3-(3,5-Dimethylisoxazol-4-yl)propanoic acid, AldrichCPR	169.073893	1.14451	both	enammol	pluskal_enammol_5002_D6_id
VSXAVZMONUZAAO-UHFFFAOYSA-N	VSXAVZMONUZAAO	CN(C)c1c(C(=O)O)cnc2ccccc12	CN(C)c1c(C(=O)O)cnc2ccccc12	4-(dimethylamino)quinoline-3-carboxylic acid	4-(dimethylamino)quinoline-3-carboxylic acid;933694-11-2;AKOS002680573;4-(dimethylamino)quinoline-3-carboxylicacid;CS-0265095;EN300-96482	216.089878	1.1352600000000002	missing	enammol	pluskal_enammol_5002_D7_id
LQGIKCCIECNYHT-UHFFFAOYSA-N	LQGIKCCIECNYHT	O=C(O)CN1C(=O)CCc2ccccc21	O=C(O)CN1C(=O)CCc2ccccc21	81745-21-3	81745-21-3;2-(2-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID;2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetic acid;2-(2-oxo-3,4-dihydroquinolin-1-yl)acetic acid;(2-OXO-3,4-DIHYDROQUINOLIN-1-YL)ACETIC ACID;(2-Oxo-3,4-dihydro-2H-quinolin-1-yl)-acetic acid;SCHEMBL933584;DTXSID00588439;LQGIKCCIECNYHT-UHFFFAOYSA-N;MFCD09730955;AKOS000142151;AS-67935;CS-0084235;FT-0753141;EN300-74253;F52057;(2-Oxo-3,4-dihydroquinolin-1(2H)-yl)acetic acid;Z271097322;2-(2-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETICACID	205.073893	0.6150799999999998	positive	enammol	pluskal_enammol_5002_D7_id
GNNNBNCCYFYIKZ-UHFFFAOYSA-N	GNNNBNCCYFYIKZ	O=C(O)C1CCC2CCC(=O)N21	O=C(O)C1CCC2CCC(=O)N21	107294-50-8	107294-50-8;1H-Pyrrolizine-3-carboxylicacid,hexahydro-5-oxo-(9CI);5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid;GNNNBNCCYFYIKZ-UHFFFAOYSA-N;SCHEMBL10503741;5-Oxohexahydro-1H-pyrrolizine-3-carboxylic acid;EN300-6479181;5-oxo-hexahydro-1H-pyrrolizine-3-carboxylic acid;hexahydro-5-oxo-1H-pyrrolizine 3-carboxylic acid;Z1509044927	169.073893	0.2243999999999999	positive	enammol	pluskal_enammol_5002_D7_id
UIKXPQHSUCBEDS-UHFFFAOYSA-N	UIKXPQHSUCBEDS	O=C(O)c1c2CCCc2co1	O=C(O)c1c2CCCc2co1	4H,5H,6H-cyclopenta[c]furan-1-carboxylic acid	4H,5H,6H-cyclopenta[c]furan-1-carboxylic acid;1596746-91-6;5,6-dihydro-4H-cyclopenta[c]furan-3-carboxylic acid;AKOS026727176;4H,5H,6H-cyclopenta[c]furan-1-carboxylicacid;EN300-154078;Z1723876890	152.047344	1.30237	positive	enammol	pluskal_enammol_5002_D7_id
UZGFTJROENGNCP-UHFFFAOYSA-N	UZGFTJROENGNCP	O=C(O)c1cc(OC2CCC2)ncc1	O=C(O)c1cc(OC2CCC2)ncc1	2-cyclobutoxypyridine-4-carboxylic acid	2-cyclobutoxypyridine-4-carboxylic acid;1247662-13-0;2-Cyclobutoxyisonicotinic acid;2-cyclobutyloxypyridine-4-carboxylic acid;2-Cyclobutoxyisonicotinicacid;AKOS011396864;AT18139;KS-7429;SB54696;CS-0308432;EN300-119966	193.073893	1.19398	both	enammol	pluskal_enammol_5002_D7_id
IOPGLRDFNCXXJD-UHFFFAOYSA-N	IOPGLRDFNCXXJD	COc1ccccc1N1CC(C(=O)O)CCC1=O	COc1ccccc1N1CC(C(=O)O)CCC1=O	1-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid	1-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;1483768-62-2;AKOS011585108;EN300-214364;1-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylicacid	249.100108	0.67978	both	enammol	pluskal_enammol_5002_D7_id
OCCNNHHMDCZCNB-UHFFFAOYSA-N	OCCNNHHMDCZCNB	Cc1csc(N2CCC(C(=O)O)CC2)n1	Cc1csc(N2CCC(C(=O)O)CC2)n1	1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxylic acid	1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxylic acid;953720-57-5;AKOS000144075;AT32153;CS-0251752;EN300-55971;Z275026984;1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxylicacid;1-(4-METHYLTHIAZOL-2-YL)PIPERIDINE-4-CARBOXYLIC ACID	226.077599	1.3172	positive	enammol	pluskal_enammol_5002_D7_id
MAYWTKAKICFRKL-UHFFFAOYSA-N	MAYWTKAKICFRKL	CC(C)Oc1cncc(C(=O)O)c1	CC(C)Oc1cncc(C(=O)O)c1	5-Isopropoxynicotinic acid	5-Isopropoxynicotinic acid;863507-81-7;5-(propan-2-yloxy)pyridine-3-carboxylic acid;5-propan-2-yloxypyridine-3-carboxylic acid;5-Isopropoxynicotinicacid;SCHEMBL12923699;MFCD14282014;AKOS004912385;EN300-111512;F21189;F8880-7395;Z1160904376	181.073893	1.04988	both	enammol	pluskal_enammol_5002_D7_id
RYZCCRUAKMQFOV-UHFFFAOYSA-N	RYZCCRUAKMQFOV	O=C(O)CN1CCn2ccnc2C1	O=C(O)CN1CCn2ccnc2C1	1468803-20-4	"1468803-20-4;2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}acetic acid;AKOS012313107;EN300-322350;2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}aceticacid;2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}acetic acid dihydrochloride;2044714-17-0;""2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)acetic acid;dihydrochloride"";2-(5H,6H,7H,8H-IMIDAZO[1,2-A]PYRAZIN-7-YL)ACETIC ACID DIHYDROCHLORIDE;E73102;EN300-322161;Z2688567192;2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}aceticaciddihydrochloride"	181.085127	-0.2714100000000004	positive	enammol	pluskal_enammol_5002_D8_id
NKZZIJAHOJMTFA-UHFFFAOYSA-N	NKZZIJAHOJMTFA	O=C(O)C1CCc2nnc(C(F)F)n2C1	O=C(O)C1CCc2nnc(C(F)F)n2C1	3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid	3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;1394042-15-9;3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;SCHEMBL21826455;NKZZIJAHOJMTFA-UHFFFAOYSA-N;AKOS019096243;CS-0231696;EN300-109481;Z1424674142;3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylicacid	217.066283	0.75328	both	enammol	pluskal_enammol_5002_D8_id
GDAOCGTXUVDBOC-UHFFFAOYSA-N	GDAOCGTXUVDBOC	O=C(O)c1cnc2CCCn12	O=C(O)c1cnc2CCCn12	914637-68-6	"914637-68-6;6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylic acid;6,7-Dihydro-5H-pyrrolo[1,2-a]-imidazole-3-carboxylic acid;MFCD08235234;5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carboxylic acid;SCHEMBL10185310;DTXSID00650367;AT24396;SY040304;TS-02013;FT-0717919;EN300-146347;6,7-dihydro-5h-pyrrolo[1,2-a]imidazole-3-car-boxylic acid;5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carboxylic acid hydrochloride;1955541-74-8;""6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylic acid;hydrochloride"";SCHEMBL21818736;AT34224;EN300-269941;Z2488961462;5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carboxylicacidhydrochloride;6,7-DIHYDRO-5H-PYRROLO[1,2-A]IMIDAZOLE-3-CARBOXYLIC ACID HYDROCHLORIDE"	152.058577	0.4180799999999999	positive	enammol	pluskal_enammol_5002_D8_id
YTGHXTTUKCSBJM-UHFFFAOYSA-N	YTGHXTTUKCSBJM	CCC(=O)Nc1cccc(C(=O)O)c1	CCC(=O)Nc1cccc(C(=O)O)c1	76208-99-6	76208-99-6;3-(propanoylamino)benzoic Acid;3-(PROPIONYLAMINO)BENZOIC ACID;3-propanamidobenzoic acid;3-Propionamidobenzoic acid;MFCD03604396;3-Propionamidobenzoicacid;3-(propanylamino)benzoic acid;SCHEMBL10964661;DTXSID90406476;BBL000360;STK804183;AKOS000104720;VS-00590;CS-0249765;FT-0683653;EN300-45129;Z85877498	193.073893	1.29798	both	enammol	pluskal_enammol_5002_D8_id
FRQKWAZYAVUMAM-UHFFFAOYSA-N	FRQKWAZYAVUMAM	O=C(O)CN1CCOc2c1cc(Cl)cc2	O=C(O)CN1CCOc2c1cc(Cl)cc2	2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid	2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid;1354962-23-4;2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid;AKOS023493780;CS-0264123;EN300-91959;2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)aceticacid	227.034921	0.7803800000000003	missing	enammol	pluskal_enammol_5002_D8_id
PLQYUMDHVHCXAC-UHFFFAOYSA-N	PLQYUMDHVHCXAC	COc1c(N2CC(C(=O)O)CC2=O)cc(C)cc1	COc1c(N2CC(C(=O)O)CC2=O)cc(C)cc1	1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;793727-59-0;1-(2-methoxy-5-methyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic Acid;MFCD06364962;BBL003740;STK288496;AKOS000198921;AKOS016050224;BS-4613;EN300-11373;SR-01000060259;SR-01000060259-1;Z57044234;1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylicacid	249.100108	0.5433899999999998	both	enammol	pluskal_enammol_5002_D8_id
XBPWPQBDGZFHQI-ZETCQYMHSA-N	XBPWPQBDGZFHQI	CC(C(=O)O)N1Cc2ccccc2C1=O	C[C@@H](C(=O)O)N1Cc2ccccc2C1=O	180923-78-8	180923-78-8;(S)-2-(1-oxoisoindolin-2-yl)propanoic acid;(2S)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid;(2S)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid;(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid;CHEMBL41565;SCHEMBL311675;XBPWPQBDGZFHQI-ZETCQYMHSA-N;DTXSID801192329;MFCD10007657;AKOS005175125;WS-00526;E72278;EN300-186466;A1-03874;(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoicacid;(alphaS)-1,3-Dihydro-alpha-methyl-1-oxo-2H-isoindole-2-acetic acid	205.073893	1.00608	both	enammol	pluskal_enammol_5002_D8_id
NMDNBGLZSZSXEI-UHFFFAOYSA-N	NMDNBGLZSZSXEI	CC(C)(C)n1cnc(C(=O)O)n1	CC(C)(C)n1cnc(C(=O)O)n1	1-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid	1-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid;1803599-66-7;1-tert-butyl-1,2,4-triazole-3-carboxylic acid;AKOS033785941;EN300-213912;1-tert-butyl-1H-1,2,4-triazole-3-carboxylicacid;Z2081481818	169.085127	0.67659	missing	enammol	pluskal_enammol_5002_D8_id
CRWYGEOCCDMHPW-UHFFFAOYSA-N	CRWYGEOCCDMHPW	Cn1ncc2c1cc(C(=O)O)c(C(F)F)n2	Cn1ncc2c1cc(C(=O)O)c(C(F)F)n2	2248327-18-4	2248327-18-4;5-(Difluoromethyl)-1-methylpyrazolo[4,3-b]pyridine-6-carboxylic acid;EN300-6495702;Z3396769475;5-(difluoromethyl)-1-methyl-1H-pyrazolo[4,3-b]pyridine-6-carboxylic acid	227.050633	1.06626	both	enammol	pluskal_enammol_5002_D9_id
UWKSAFKXCAKKDJ-SKDRFNHKSA-N	UWKSAFKXCAKKDJ	CC1OCC(=O)N(Cc2ccccc2)C1C(=O)O	C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O	681851-25-2	681851-25-2;(2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid;(2R,3S)-2-Methyl-5-oxo-4-(phenylMethyl)-3-Morpholinecarboxylic acid;SCHEMBL16754979;UWKSAFKXCAKKDJ-SKDRFNHKSA-N;CS-0237485;EN300-184288;(2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylicacid	249.100108	0.8323900000000002	both	enammol	pluskal_enammol_5002_D9_id
FCMMOQOTJHPFAH-UHFFFAOYSA-N	FCMMOQOTJHPFAH	Cc1c(C(=O)O)nnn1C(C)C	Cc1c(C(=O)O)nnn1C(C)C	5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid	5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid;1250809-02-9;5-methyl-1-propan-2-yltriazole-4-carboxylic acid;SCHEMBL23130729;AKOS011331399;CS-0239934;EN300-221237;Z931074058;5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylicacid	169.085127	0.7562	positive	enammol	pluskal_enammol_5002_D9_id
YKAKNMHEIJUKEX-UHFFFAOYSA-N	YKAKNMHEIJUKEX	Cc1cc(C(=O)NCC(=O)O)ccc1	Cc1cc(C(=O)NCC(=O)O)ccc1	3-Methylhippuric acid	3-Methylhippuric acid;27115-49-7;m-Methylhippuric acid;N-(3-Methylbenzoyl)glycine;N-(m-Toluoyl)glycine;m-Toluric acid;3-Methylbenzoylglycine;Glycine, N-(3-methylbenzoyl)-;3-methyl hippuric acid;2-(3-Methylbenzamido)acetic acid;Hippuric acid, m-methyl-;2-[(3-methylbenzoyl)amino]acetic acid;meta-Methylhippuric acid;NSC 201735;2-[(3-methylphenyl)formamido]acetic acid;CHEBI:68500;W60W59C1G5;NSC-201735;N-(3-methylbenzene-1-carbonyl)glycine;3-METHYLHIPPURICACID;VZY;m-Toluric Acid-d7;3_MethylHippuricAcid;Maybridge1_006562;TOLURIC ACID, M-;Oprea1_856142;3-Methylhippuric acid, 98%;UNII-W60W59C1G5;Glycine,N-(3-methylbenzoyl)-;CHEMBL456202;SCHEMBL1285808;2-(3-Methylbenzamido)aceticacid;HMS560C06;DTXSID90181579;HIPPURIC ACID, 3-METHYL-;MFCD00044399;N-[(3-methylphenyl)carbonyl]glycine;NSC201735;STL140665;AKOS000264625;[(3-Methylbenzoyl)amino]acetic acid #;CS-0137677;FT-0638674;T0312;EN300-16947;D85923;M-3780;A877026;Q22132798;Z56827661	193.073893	0.6999999999999998	both	enammol	pluskal_enammol_5002_D9_id
WJFSKZXMOJIHHI-UHFFFAOYSA-N	WJFSKZXMOJIHHI	Cc1nn2CC(C(=O)O)CCc2n1	Cc1nn2CC(C(=O)O)CCc2n1	1528614-60-9	"1528614-60-9;2-Methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid;EN300-158537;2-Methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylicacid;2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid hydrochloride;2137579-16-7;""2-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid;hydrochloride"";EN300-746187;Z2936848261;2-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid hydrochloride"	181.085127	0.1240999999999998	both	enammol	pluskal_enammol_5002_D9_id
XRIHTJYXIHOBDQ-UHFFFAOYSA-N	XRIHTJYXIHOBDQ	Cc1ccc(C(=O)O)c(=O)[nH]1	Cc1ccc(C(=O)O)c(=O)[nH]1	2-Hydroxy-6-methylnicotinic acid	"2-Hydroxy-6-methylnicotinic acid;38116-61-9;2-Hydroxy-6-methylpyridine-3-carboxylic acid;6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid;6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;3-Pyridinecarboxylic acid, 1,2-dihydro-6-methyl-2-oxo-;6-Methyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid;X2NM84QRZ0;CHEMBL50725;2-Hydroxy-6-methylpyridine-3-carboxylicacid;MFCD00006272;NSC-10728;6-Methyl-2-pyridone-3-carboxylic acid;2-HYDROXY-6-METHYLNICOTINICACID;2-hydroxy-6-methyl nicotinic acid;NSC10728;EINECS 253-784-3;Maybridge3_006033;UNII-X2NM84QRZ0;Oprea1_731245;SCHEMBL241934;6-Methyl-3-carboxy-2-pyridone;DTXSID40191527;2-hydroxy-6-methylnic-otinic acid;HMS1448C05;2-Hydroxy-6-methyl-nicotinic acid;AMY23220;BAA57297;2-Hydroxy-6-methylnicotinic acid #;BBL028630;BDBM50122009;MFCD00460503;NSC 10728;STK363117;STL250435;AKOS000269374;AKOS015890704;CS-W014340;FG-0430;PS-3164;SB52444;IDI1_017420;SY016745;Guanosine-5'-triphosphate tetrasodium salt;A6466;BB 0219102;FT-0612568;H0757;EN300-39151;A51035;AB00678075-01;2-Hydroxy-6-methylpyridine-3-carboxylic acid, 98%;Q-101981;F2130-0002;Z381338798;1,2-DIHYDRO-6-METHYL-2-OXO-3-PYRIDINECARBOXYLIC ACID;""2-Hydroxy-6-methyl-nicotinic acid;2-Hydroxy-6-methylnicotinic Acid"";InChI=1/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11"	153.042593	1.17199	both	enammol	pluskal_enammol_5002_D9_id
KRXHHESVJTVORG-UHFFFAOYSA-N	KRXHHESVJTVORG	CC(=O)N1CCc2c1ccc(C(=O)O)c2	CC(=O)N1CCc2c1ccc(C(=O)O)c2	1-acetylindoline-5-carboxylic acid	1-acetylindoline-5-carboxylic acid;153247-93-9;1-acetyl-2,3-dihydroindole-5-carboxylic acid;1-acetyl-2,3-dihydro-1H-indole-5-carboxylic acid;MFCD03011730;1-Acetylindoline-5-carboxylicAcid;Oprea1_443668;SCHEMBL5068337;DTXSID00415392;KRXHHESVJTVORG-UHFFFAOYSA-N;HMS1773M08;1-Acetyl-5-indolinecarboxylic acid;STK271875;AKOS000119307;SB64386;BS-14005;SY007158;FT-0720128;EN300-23653;1-acetylindoline-5-carboxylic acid, AldrichCPR;A883838;Z164671918	205.073893	0.8037700000000001	positive	enammol	pluskal_enammol_5002_D9_id
IZUOQXWRSVPGRM-UHFFFAOYSA-N	IZUOQXWRSVPGRM	Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1	Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1	6,8-Dimethyl-4-hydroxyquinoline-3-carboxylic acid	6,8-Dimethyl-4-hydroxyquinoline-3-carboxylic acid;948288-96-8;31601-86-2;6,8-Dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;6,8-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid;TCMDC-123953;4-HYDROXY-6,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID;4-HYDROXY-6,8-DIMETHYL-3-QUINOLINECARBOXYLIC ACID;Oprea1_122482;CHEMBL217104;DTXSID50352142;YMB28896;MFCD02081545;MFCD02179784;AKOS000540170;AKOS002337290;AB11429;CCG-112189;SB70060;BB 0237781;CS-0280367;FT-0746708;EN300-87144;SR-01000495554;J-650034;SR-01000495554-1;4-Hydroxy-6,8-dimethyl-quinoline-3-carboxyli c acid;Z431512370;6,8-Dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylicacid;6,8-Dimethyl-4-hydroxyquinoline-3-carboxylic acid, AldrichCPR	217.073893	2.15048	both	enammol	pluskal_enammol_5002_D9_id
DJYNHENSHQXWEC-UHFFFAOYSA-N	DJYNHENSHQXWEC	CCc1c(C(=O)O)nnn1CC	CCc1c(C(=O)O)nnn1CC	diethyl-1H-1,2,3-triazole-4-carboxylic acid	diethyl-1H-1,2,3-triazole-4-carboxylic acid;1267130-92-6;1,5-diethyltriazole-4-carboxylic acid;1,5-diethyl-1H-1,2,3-triazole-4-carboxylic acid;AKOS008149938;diethyl-1H-1,2,3-triazole-4-carboxylicacid;FT-0757023;EN300-85543;Z931066238	169.085127	0.4491799999999996	positive	enammol	pluskal_enammol_5002_D10_id
YYIJNWNMCIXAJD-UHFFFAOYSA-N	YYIJNWNMCIXAJD	Cc1nc2c(C(=O)O)cnn2c(C(F)F)c1	Cc1nc2c(C(=O)O)cnn2c(C(F)F)c1	7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid	7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;438218-14-5;7-difluoromethyl-5-methyl-pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid;MFCD02253706;7-Difluoromethyl-5-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;MLS000123509;HMS1687E19;CHEMBL1741396;SCHEMBL18208179;DTXSID80357084;YYIJNWNMCIXAJD-UHFFFAOYSA-N;HMS2473L14;BBL039484;STK348775;AKOS000304176;CCG-120734;SB85676;LS-03376;SMR000124199;CS-0080330;EN300-83530;D74132;Z275127526;7-(difluoromethyl)-5-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylicacid;7-difluoromethyl-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid, AldrichCPR	227.050633	1.29518	both	enammol	pluskal_enammol_5002_D10_id
NWXFTFZSOVTXIX-UHFFFAOYSA-N	NWXFTFZSOVTXIX	CC(=O)Nc1cccc(C(=O)O)c1C	CC(=O)Nc1cccc(C(=O)O)c1C	3-ACETAMIDO-2-METHYLBENZOIC ACID	3-ACETAMIDO-2-METHYLBENZOIC ACID;103204-68-8;o-Toluic acid, 3-acetamido- (6CI);3-(acetylamino)-2-methylbenzoic acid;SCHEMBL9848863;DTXSID401289245;3-acetylamino-2-methylbenzoic acid;STK498827;AKOS000104744;3-ACETAMIDO-2-METHYLBENZOICACID;EN300-157841;AP-970/43482352	193.073893	1.16159	both	enammol	pluskal_enammol_5002_D10_id
IIKYZPZUXJANOF-UHFFFAOYSA-N	IIKYZPZUXJANOF	Cc1cc(=O)n(CCC(=O)O)c2nn(C)c(C)c12	Cc1cc(=O)n(CCC(=O)O)c2nn(C)c(C)c12	1018126-46-9	1018126-46-9;3-(2,3,4-trimethyl-6-oxo-2,6-dihydro-7H-pyrazolo[3,4-b]pyridin-7-yl)propanoic acid;3-(2,3,4-Trimethyl-6-oxo-2H-pyrazolo[3,4-b]pyridin-7(6H)-yl)propanoic acid;3-{2,3,4-trimethyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl}propanoic acid;MFCD09834188;3-(2,3,4-trimethyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid;STK352694;AKOS005168610;CS-0264389;EN300-92691;Z1263738585;3-(2,3,4-Trimethyl-6-oxo-2H-pyrazolo[3,4-b]pyridin-7(6H)-yl)propanoicacid	249.111341	1.1885899999999996	positive	enammol	pluskal_enammol_5002_D10_id
BKVNATITQUEJFR-UHFFFAOYSA-N	BKVNATITQUEJFR	CCc1c(C(=O)O)c(-c2ccccc2)no1	CCc1c(C(=O)O)c(-c2ccccc2)no1	91569-55-0	91569-55-0;5-Ethyl-3-phenyl-1,2-oxazole-4-carboxylic acid;5-ethyl-3-phenylisoxazole-4-carboxylic acid;5-Ethyl-3-phenyl-isoxazole-4-carboxylic acid;SCHEMBL2473730;DTXSID20543383;BKVNATITQUEJFR-UHFFFAOYSA-N;AKOS013476157;5-ethyl-3-phenylisoxazole-4-carboxylicacid;EN300-190836;F1907-0519	217.073893	2.11276	negative	enammol	pluskal_enammol_5002_D10_id
BNNOCRQLZYVEGV-UHFFFAOYSA-N	BNNOCRQLZYVEGV	COc1cc2c(cc1)n(CC(=O)O)cc2	COc1cc2c(cc1)n(CC(=O)O)cc2	(5-methoxy-1H-indol-1-yl)acetic acid	(5-methoxy-1H-indol-1-yl)acetic acid;885524-81-2;2-(5-methoxy-1H-indol-1-yl)acetic acid;2-(5-methoxyindol-1-yl)acetic acid;MFCD09854012;5-Methoxy-indole-1-acetic acid;CHEMBL4779787;SCHEMBL14876186;BNNOCRQLZYVEGV-UHFFFAOYSA-N;BBL031563;STK639977;(5-methoxy-1H-indol-1-yl)aceticacid;AKOS005362544;VS-10592;CS-0248715;EN300-41137;F8889-7453;Z382706780	205.073893	0.8436700000000001	both	enammol	pluskal_enammol_5002_D10_id
NQXYVTIQDNOHFM-UHFFFAOYSA-N	NQXYVTIQDNOHFM	Cc1cc(C(=O)O)cc(=O)[nH]1	Cc1cc(C(=O)O)cc(=O)[nH]1	2-Hydroxy-6-methylisonicotinic acid	2-Hydroxy-6-methylisonicotinic acid;86454-13-9;2-Hydroxy-6-methylpyridine-4-carboxylic acid;2-methyl-6-oxo-1H-pyridine-4-carboxylic acid;MFCD02682019;1,2-Dihydro-6-methyl-2-oxopyridine-4-carboxylic acid;6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid;4-Pyridinecarboxylic acid, 1,2-dihydro-6-methyl-2-oxo-;NSC124849;2-HYDROXY-6-METHYLISONICOTINICACID;2-HYDROXY-6-METHYL-ISONICOTINICACID;Maybridge3_004231;Oprea1_559259;SCHEMBL2085141;CHEMBL2048372;SCHEMBL13739553;DTXSID10298638;NQXYVTIQDNOHFM-UHFFFAOYSA-N;HMS1443A07;2-Hydroxy-6-methylisonicotinic?acid;BBL031017;CCG-45562;CL0100;STL373564;STL553788;AKOS006229483;AKOS015890809;AM87266;CS-W010942;NSC-124849;PS-4413;IDI1_015618;2-(hydroxyl)-6-methyl-isonicotinic acid;AC-23269;BP-12715;SY024888;FT-0612567;EN300-82852;A841652;2-Hydroxy-6-methylpyridine-4-carboxylic acid, 97%;SR-01000635317-1;2-methyl-6-oxidanylidene-1H-pyridine-4-carboxylic acid;Z1198178343	153.042593	1.17199	both	enammol	pluskal_enammol_5002_D10_id
KSSGMJJRJZLREA-UHFFFAOYSA-N	KSSGMJJRJZLREA	Cn1nnc2c1CC(C(=O)O)CC2	Cn1nnc2c1CC(C(=O)O)CC2	1496734-87-2	1496734-87-2;1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-6-carboxylic acid;3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid;AKOS022706507;EN300-217343;Z2153384824;1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-6-carboxylicacid	181.085127	-0.1048200000000001	both	enammol	pluskal_enammol_5002_D10_id
MWVGZRPLEPVDAB-UHFFFAOYSA-N	MWVGZRPLEPVDAB	COc1cccc(-c2c[nH]cc2C(=O)O)c1	COc1cccc(-c2c[nH]cc2C(=O)O)c1	4-(3-methoxyphenyl)-1H-pyrrole-3-carboxylic acid	4-(3-methoxyphenyl)-1H-pyrrole-3-carboxylic acid;1096790-29-2;AKOS009459276;CS-0253429;EN300-64338;4-(3-methoxyphenyl)-1H-pyrrole-3-carboxylicacid;Z415654270	217.073893	1.49136	both	enammol	pluskal_enammol_5002_D11_id
OGMIMMRKTFZDKW-UHFFFAOYSA-N	OGMIMMRKTFZDKW	CC(=O)N1c2ccccc2CC1C(=O)O	CC(=O)N1c2ccccc2CC1C(=O)O	82923-75-9	82923-75-9;N-Acetylindoline-2-carboxylic acid;1-acetylindoline-2-carboxylic acid;1-Acetyl-2,3-dihydro-1H-indole-2-carboxylic acid;1-acetyl-2,3-dihydroindole-2-carboxylic Acid;MFCD02258918;SCHEMBL2824813;1-acetylindoline-2-carboxylicacid;OGMIMMRKTFZDKW-UHFFFAOYSA-N;DTXSID901335392;1-Acetyl-2-indolinecarboxylic acid;N-acetyl indoline-2-carboxylic acid;N-acetyl-indoline-2-carboxylic acid;AKOS000247158;AKOS017342878;AB16686;AB21000;SB64238;AC-10188;CS-0005950;FT-0690340;FT-0719885;A-1415;D72449;EN300-234929;J-002460;F2147-1122;(2R)-1-ACETYL-2,3-DIHYDRO-1H-INDOLE-2-CARBOXYLICACID;1-Acetyl-2,3-dihydro-1H-indole-2-carboxylic acid methyl ester;METHYL6-METHOXY-1,2,3,4-TETRAHYDRO-QUINOLINE-2-CARBOXYLATE	205.073893	0.61348	both	enammol	pluskal_enammol_5002_D11_id
JYWWMOLEJGSSPJ-UHFFFAOYSA-N	JYWWMOLEJGSSPJ	Cc1nn(Cc2cc(Cl)ccc2)cc1C(=O)O	Cc1nn(Cc2cc(Cl)ccc2)cc1C(=O)O	1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid	1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid;1376361-53-3;1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid;BFC36153;AKOS012582601;CS-0265645;EN300-99781;Z1117908201;1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylicacid	250.050905	2.42729	positive	enammol	pluskal_enammol_5002_D11_id
GGFJMMODEZOLIY-UHFFFAOYSA-N	GGFJMMODEZOLIY	Cc1c[nH]cc(C(=O)O)c1=O	Cc1c[nH]cc(C(=O)O)c1=O	4-hydroxy-5-methylpyridine-3-carboxylic acid	4-hydroxy-5-methylpyridine-3-carboxylic acid;57658-55-6;4-Hydroxy-5-methylnicotinic acid;74632-26-1;SCHEMBL9311927;4-Hydroxy-5-methylnicotinicacid;DTXSID30406278;AKOS002665632;AKOS022634958;AT13143;CS-0224448;EN300-119449;3-pyridinecarboxylic acid,1,4-dihydro-5-methyl-4-oxo-;Z1582263000	153.042593	1.17199	both	enammol	pluskal_enammol_5002_D11_id
ZUNVUCWJGXXNMS-UHFFFAOYSA-N	ZUNVUCWJGXXNMS	O=C(O)C1CC(O)(c2cnccc2)C1	O=C(O)C1CC(O)(c2cnccc2)C1	1807939-04-3	1807939-04-3;3-hydroxy-3-(pyridin-3-yl)cyclobutane-1-carboxylic acid;3-hydroxy-3-pyridin-3-ylcyclobutane-1-carboxylic acid;1512681-69-4;3-hydroxy-3-(pyridin-3-yl)cyclobutane-1-carboxylic acid, cis;(1s,3s)-3-hydroxy-3-(pyridin-3-yl)cyclobutane-1-carboxylic acid;AKOS020277305;EN300-204819;EN300-204820;3-hydroxy-3-(pyridin-3-yl)cyclobutane-1-carboxylicacid	193.073893	0.70909	both	enammol	pluskal_enammol_5002_D11_id
ILNAWZRUSSBUFI-UHFFFAOYSA-N	ILNAWZRUSSBUFI	NC1(C(=O)O)CC2CCC1CC2	NC1(C(=O)O)CC2CCC1CC2	2-Aminobicyclo[2.2.2]octane-2-carboxylic acid	"2-Aminobicyclo[2.2.2]octane-2-carboxylic acid;55011-69-3;SCHEMBL22582250;AKOS026740833;2-aminobicyclo[2.2.2]octane-2-carboxylic;2-Aminobicyclo[2.2.2]octane-2-carboxylicacid;EN300-149747;2-aminobicyclo[2.2.2]octane-2-carboxylic acid hydrochloride;1177350-08-1;""2-aminobicyclo[2.2.2]octane-2-carboxylic acid;hydrochloride"";AKOS026745267;EN300-88096;C90597;Z360059682;2-AMINOBICYCLO[2.2.2]OCTANE-2-CARBOXYLIC ACID HCL;2-aminobicyclo[2.2.2]octane-2-carboxylicacidhydrochloride"	169.110279	0.9785999999999992	positive	enammol	pluskal_enammol_5002_D11_id
WYTNXIDKKIJMCI-UHFFFAOYSA-N	WYTNXIDKKIJMCI	Cc1c(C(=O)O)sc(C2CCCOC2)n1	Cc1c(C(=O)O)sc(C2CCCOC2)n1	4-methyl-2-(oxan-3-yl)-1,3-thiazole-5-carboxylic acid	4-methyl-2-(oxan-3-yl)-1,3-thiazole-5-carboxylic acid;1410694-99-3;AKOS013048371;CS-0239640;EN300-216458;4-methyl-2-(oxan-3-yl)-1,3-thiazole-5-carboxylicacid	227.061614	1.87959	both	enammol	pluskal_enammol_5002_D11_id
KSAZVOCHOHBYSQ-UHFFFAOYSA-N	KSAZVOCHOHBYSQ	O=C(O)Cn1nnc2c1CCCC2	O=C(O)Cn1nnc2c1CCCC2	1266941-01-8	"1266941-01-8;2-(4,5,6,7-Tetrahydro-1H-1,2,3-benzotriazol-1-yl)acetic acid;CS-0443880;EN300-220805;2-(4,5,6,7-Tetrahydro-1H-1,2,3-benzotriazol-1-yl)aceticacid;2-(4,5,6,7-Tetrahydro-1H-benzo[d][1,2,3]triazol-1-yl)acetic acid;2-(4,5,6,7-tetrahydro-1H-1,2,3-benzotriazol-1-yl)acetic acid hydrochloride;1803610-38-9;""2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)acetic acid;hydrochloride"";EN300-223187;Z2216303116;2-(4,5,6,7-tetrahydro-1H-1,2,3-benzotriazol-1-yl)aceticacidhydrochloride"	181.085127	0.1320799999999997	both	enammol	pluskal_enammol_5002_D11_id
BRUFDUWNUGXYNA-UHFFFAOYSA-N	BRUFDUWNUGXYNA	O=C(O)C1CCCC2CCCN21	O=C(O)C1CCCC2CCCN21	Octahydroindolizine-5-carboxylic acid	"Octahydroindolizine-5-carboxylic acid;876504-81-3;Octahydroindolizine-5-carboxylicacid;EN300-249919;octahydroindolizine-5-carboxylic acid hydrochloride;1955505-74-4;""1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylic acid;hydrochloride"";AKOS033946796;EN300-253336;octahydroindolizine-5-carboxylicacidhydrochloride"	169.110279	1.0879	positive	enammol	pluskal_enammol_5002_D12_id
CTCLGKJXFSNVQT-UHFFFAOYSA-N	CTCLGKJXFSNVQT	O=C(O)C1Cc2c1cc(Cl)cc2	O=C(O)C1Cc2c1cc(Cl)cc2	1135492-13-5	1135492-13-5;4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid;4-chlorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid;5-chloro-1,2-dihydrocyclobutabenzene-1-carboxylic acid;SCHEMBL3030809;CTCLGKJXFSNVQT-UHFFFAOYSA-N;AKOS033999870;AT20396;EN300-263830;Z1262559583;4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylicacid	182.013457	1.95488	missing	enammol	pluskal_enammol_5002_D12_id
HQTMGNSGKYFHAM-UHFFFAOYSA-N	HQTMGNSGKYFHAM	COc1cc2cc(C(=O)O)c(C)nc2cc1	COc1cc2cc(C(=O)O)c(C)nc2cc1	6-methoxy-2-methylquinoline-3-carboxylic acid	6-methoxy-2-methylquinoline-3-carboxylic acid;88752-76-5;6-Methoxy-2-methyl-quinoline-3-carboxylic acid;Oprea1_660591;SCHEMBL12167116;DTXSID00405319;HMS1699F05;MFCD00841563;STL429783;AKOS000111390;AB07442;LS-05046;BB 0238507;CS-0220645;FT-0714210;EN300-07178;6-Methoxy-2-methyl-quinoline-3-carboxylic  acid;6-METHOXY-2-METHYLQUINOLINE-3-CARBOXYLICACID;Z57080380;6-Methoxy-2-methylquinoline-3-carboxylic acid, AldrichCPR	217.073893	1.2497699999999998	missing	enammol	pluskal_enammol_5002_D12_id
HBRVWQZNYJKJEF-UHFFFAOYSA-N	HBRVWQZNYJKJEF	O=C(O)c1cn(C2CC2)nn1	O=C(O)c1cn(C2CC2)nn1	1-Cyclopropyl-1H-1,2,3-triazole-4-carboxylic acid	1-Cyclopropyl-1H-1,2,3-triazole-4-carboxylic acid;1188375-37-2;1-cyclopropyltriazole-4-carboxylic acid;1-cyclopropyl-1H-[1,2,3]triazole-4-carboxylic acid;SCHEMBL70303;AMY9379;HBRVWQZNYJKJEF-UHFFFAOYSA-N;MFCD20524847;AKOS023125166;AT16986;DS-11267;SY198939;EN300-210110;1-Cyclopropyl-1H-1,2,3-triazole-4-carboxylicacid	153.053826	0.2564899999999998	positive	enammol	pluskal_enammol_5002_D12_id
RZIKVFGCJNRAHX-UHFFFAOYSA-N	RZIKVFGCJNRAHX	Cc1cc(C(=O)O)nn1-c1cccc(C#N)c1	Cc1cc(C(=O)O)nn1-c1cccc(C#N)c1	1-(3-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid	1-(3-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid;1274470-88-0;1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;SCHEMBL3830277;AKOS006030755;CS-0232807;EN300-128852;Z431559902;1-(3-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylicacid	227.069477	1.39646	positive	enammol	pluskal_enammol_5002_D12_id
XQNXXNNXRWYNAS-UHFFFAOYSA-N	XQNXXNNXRWYNAS	O=C(O)c1cc(-c2cnccc2)nc2ccccc12	O=C(O)c1cc(-c2cnccc2)nc2ccccc12	7482-91-9	7482-91-9;2-(pyridin-3-yl)quinoline-4-carboxylic acid;2-Pyridin-3-yl-quinoline-4-carboxylic acid;2-pyridin-3-ylquinoline-4-carboxylic acid;CINCHONINIC ACID, 2-(3-PYRIDYL)-;MFCD00224806;BRN 0206574;2-(3-Pyridyl)cinchoninic acid;2-(3-Pyridyl)cinchoninsaeure [German];2-(3-Pyridyl)cinchoninsaeure;Kyselin 2-(3-pyridyl)-cinchoninova [Czech];4-Quinolinecarboxylic acid, 2-(3-pyridinyl)-;Kyselin 2-(3-pyridyl)-cinchoninova;Oprea1_361169;Oprea1_608167;5-25-05-00235 (Beilstein Handbook Reference);SCHEMBL1901619;CHEMBL1741128;DTXSID00225791;XQNXXNNXRWYNAS-UHFFFAOYSA-N;AR3155;BBL010312;STK373898;AKOS000114903;CCG-311803;SB71693;AS-45537;2-(3-pyridinyl)-4-quinolinecarboxylic acid;2-(pyridin-3-yl)quinoline-4-carboxylicacid;4-Quinolinecarboxylicacid,2-(3-pyridinyl)-;BB 0242409;CS-0127080;FT-0677729;EN300-00693;AB00278057-02;2-(3-PYRIDYL)-4-QUINOLINECARBOXYLIC ACID;2-PYRIDIN-3-YL-QUINOLINE-4-CARBOXYLICACID;A838235;BRD-K84699579-001-01-2;Z56780395;F0307-0468;866402-81-5;sodium 2-(pyridin-3-yl)quinoline-4-carboxylate	250.074228	2.13185	both	enammol	pluskal_enammol_5002_D12_id
BDQUEXZLCXOYOO-UHFFFAOYSA-N	BDQUEXZLCXOYOO	CN1C(=O)CCc2c1ccc(C(=O)O)c2	CN1C(=O)CCc2c1ccc(C(=O)O)c2	1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid	1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid;88371-25-9;1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid;SCHEMBL20894244;DTXSID50640657;MFCD10006143;AKOS012395769;NS-02167;CS-0310767;EN300-113268;Z1089977446;1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylicacid	205.073893	0.8037699999999999	positive	enammol	pluskal_enammol_5002_D12_id
ZIKYOZKSDQFNBW-UHFFFAOYSA-N	ZIKYOZKSDQFNBW	O=C(O)c1cc(N2CCCC2)ncn1	O=C(O)c1cc(N2CCCC2)ncn1	6-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid	"6-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid;933709-02-5;6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;SCHEMBL13474216;AKOS022537292;6-(pyrrolidin-1-yl)pyrimidine-4-carboxylicacid;EN300-212462;F1967-2186;6-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid hydrochloride;1803608-88-9;""6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydrochloride"";EN300-216266;6-(pyrrolidin-1-yl)pyrimidine-4-carboxylicacidhydrochloride"	193.085127	0.33968	positive	enammol	pluskal_enammol_5002_D12_id
SAMCFWIKVXNHLF-UHFFFAOYSA-N	SAMCFWIKVXNHLF	O=C(O)C1CCC2CCNC2C1	O=C(O)C1CCC2CCNC2C1	octahydro-1H-indole-6-carboxylic acid	octahydro-1H-indole-6-carboxylic acid;1544049-39-9;2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid;octahydro-1H-indole-6-carboxylicacid;AKOS023557966;AT34114;EN300-211384;Z2064723018	169.110279	0.8492	positive	enammol	pluskal_enammol_5002_D13_id
IBXRRNLSWGROLA-UHFFFAOYSA-N	IBXRRNLSWGROLA	O=C(O)c1cc(-c2ccncc2)nc2ccccc12	O=C(O)c1cc(-c2ccncc2)nc2ccccc12	14228-23-0	14228-23-0;2-(pyridin-4-yl)quinoline-4-carboxylic acid;2-(4-pyridinyl)-4-quinolinecarboxylic acid;2-pyridin-4-ylquinoline-4-carboxylic acid;2-Pyridin-4-yl-quinoline-4-carboxylic acid;NSC360211;4-Quinolinecarboxylic acid, 2-(4-pyridinyl)-;CINCHONINIC ACID, 2-(4-PYRIDYL)-;NSC-360211;CHEMBL415737;MFCD00687610;2-(4-Pyridyl)cinchoninic acid;NSC 360211;2-(4-Pyridyl)cinchoninsaeure [German];BRN 0017972;2-(4-Pyridyl)cinchoninsaeure;2-(4-pyridyl)quinoline-4-carboxylic acid;Kyselin 2-(4-pyridyl)-cinchoninova [Czech];Kyselin 2-(4-pyridyl)-cinchoninova;8U2ZPK2XZA;Cambridge id 5542580;NCIStruc1_000902;NCIStruc2_000832;Oprea1_338008;Oprea1_758729;5-25-05-00236 (Beilstein Handbook Reference);SCHEMBL116042;DTXSID90161997;IBXRRNLSWGROLA-UHFFFAOYSA-N;AR3149;BBL009856;BDBM50097097;CCG-37557;NCGC00014819;NCI360211;STK364547;AKOS000121700;AB06957;NCGC00014819-02;NCGC00014819-03;NCGC00097920-01;AS-45535;NCI60_003280;2-(pyridin-4-yl)quinoline-4-carboxylicacid;BB 0217752;CS-0116568;FT-0637038;4-Quinolinecarboxylic acid, 2-(4-pyridinyl);EN300-00687;AB00088210-01;AB00088210-04;A807882;SR-01000908315;SR-01000908315-1;Z56792374;F1142-0435	250.074228	2.13185	both	enammol	pluskal_enammol_5002_D13_id
GRXOHEXNROQVRY-UHFFFAOYSA-N	GRXOHEXNROQVRY	Cn1ncc2c1nc(C1CC1)cc2C(=O)O	Cn1ncc2c1nc(C1CC1)cc2C(=O)O	6-cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	6-cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;937597-44-9;MFCD08558138;6-Cyclopropyl-1-methyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid;6-cyclopropyl-1-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;SCHEMBL23579791;BBL038073;STK397477;AKOS000313439;CS-0264448;EN300-92807;Z875036206;6-cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid	217.085127	1.00606	both	enammol	pluskal_enammol_5002_D13_id
BZKNJKWNSIUCCI-DTWKUNHWSA-N	BZKNJKWNSIUCCI	O=C(O)C1CNCC1c1c(F)cc(F)cc1	O=C(O)[C@@H]1CNC[C@H]1c1c(F)cc(F)cc1	(3S,4R)-4-(2,4-DIFLUOROPHENYL)PYRROLIDINE-3-CARBOXYLIC ACID	"(3S,4R)-4-(2,4-DIFLUOROPHENYL)PYRROLIDINE-3-CARBOXYLIC ACID;1260587-83-4;starbld0041316;SCHEMBL3160522;EN300-258035;rac-(3R,4S)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;rac-(3R,4S)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid hydrochloride;1909293-58-8;""(3S,4R)-4-(2,4-Difluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride"";SCHEMBL14991520;EN300-266271;(3S,4R)-4-(2,4-Difluorophenyl)pyrrolidine-3-carboxylic acid hydrochloride"	227.075785	1.2976900000000002	both	enammol	pluskal_enammol_5002_D13_id
QACGJWPGZYTCSY-UHFFFAOYSA-N	QACGJWPGZYTCSY	C=CCn1cc(C(=O)O)nn1	C=CCn1cc(C(=O)O)nn1	1012081-60-5	1012081-60-5;1-(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxylic acid;1-prop-2-enyltriazole-4-carboxylic acid;CHEMBL256662;AKOS022442376;EN300-261596;Z1251355006;1-(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxylicacid	153.053826	0.1075899999999998	positive	enammol	pluskal_enammol_5002_D13_id
VUIJKDXMDIMTHY-UHFFFAOYSA-N	VUIJKDXMDIMTHY	CCc1c(C(=O)O)ccc(C(C)C)n1	CCc1c(C(=O)O)ccc(C(C)C)n1	1379202-68-2	"1379202-68-2;2-ethyl-6-(propan-2-yl)pyridine-3-carboxylic acid;EN300-220076;2-ethyl-6-(propan-2-yl)pyridine-3-carboxylicacid;2-ethyl-6-(propan-2-yl)pyridine-3-carboxylic acid hydrochloride;1803610-58-3;""2-ethyl-6-propan-2-ylpyridine-3-carboxylic acid;hydrochloride"";AKOS033805899;EN300-223359;Z2216303069;2-ethyl-6-(propan-2-yl)pyridine-3-carboxylicacidhydrochloride"	193.110279	2.30147	positive	enammol	pluskal_enammol_5002_D13_id
SWXYQTMGNFNTDC-UHFFFAOYSA-N	SWXYQTMGNFNTDC	O=C(O)C1Cc2c(O1)c(F)ccc2	O=C(O)C1Cc2c(O1)c(F)ccc2	1354951-91-9	1354951-91-9;7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid;7-Fluoro-2,3-dihydrobenzofuran-2-carboxylic acid;AKOS023111444;CS-0445136;EN300-87980;7-Fluoro-2,3-dihydrobenzofuran-2-carboxylicacid;A907227;Z1259128059	182.037922	0.69668	negative	enammol	pluskal_enammol_5002_D13_id
BAUPDUHOTZXEBH-UHFFFAOYSA-N	BAUPDUHOTZXEBH	O=C(O)c1ccc(C(=O)NC2CC2)cc1	O=C(O)c1ccc(C(=O)NC2CC2)cc1	4-(cyclopropylcarbamoyl)benzoic acid	4-(cyclopropylcarbamoyl)benzoic acid;925413-00-9;SCHEMBL13708645;4-(cyclopropylcarbamoyl)benzoicacid;AKOS009122419;SB76970;BS-33173;CS-0209746;EN300-119064;Z240248850	205.073893	1.16758	both	enammol	pluskal_enammol_5002_D13_id
GZVXPKKVXAMGPM-UHFFFAOYSA-N	GZVXPKKVXAMGPM	O=C(O)C1CCCCN1C(=O)C1CCCO1	O=C(O)C1CCCCN1C(=O)C1CCCO1	1-(oxolane-2-carbonyl)piperidine-2-carboxylic acid	1-(oxolane-2-carbonyl)piperidine-2-carboxylic acid;1032057-02-5;1-(TETRAHYDROFURAN-2-YLCARBONYL)PIPERIDINE-2-CARBOXYLIC ACID;1-[(oxolan-2-yl)carbonyl]piperidine-2-carboxylic acid;AKOS000127429;AKOS017272416;EN300-71472;1-(oxolane-2-carbonyl)piperidine-2-carboxylicacid;Z85896283;1-(tetrahydrofuran-2-carbonyl)piperidine-2-carboxylic acid	227.115758	0.6310999999999996	both	enammol	pluskal_enammol_5002_D14_id
CHJBSLXUNSLXIN-UHFFFAOYSA-N	CHJBSLXUNSLXIN	O=C(O)CNc1ncccn1	O=C(O)CNc1ncccn1	79858-46-1	79858-46-1;N-pyrimidin-2-ylglycine;2-(pyrimidin-2-ylamino)acetic acid;(pyrimidin-2-ylamino)acetic acid;2-[(pyrimidin-2-yl)amino]acetic acid;MFCD03007289;Glycine,N-2-pyrimidinyl-;SCHEMBL2401111;N-2-PYRIMIDINYL-GLYCINE;DTXSID60585505;Glycine,N-2-pyrimidinyl-(9CI);2-(pyrimidin-2-ylamino)aceticacid;BBL010935;STK802016;AKOS000203152;AB12962;VS-02756;2-(2-PYRIMIDINYLAMINO)ACETIC ACID;CS-0245578;EN300-30699;F78917;Z228588498	153.053826	-0.4075100000000002	positive	enammol	pluskal_enammol_5002_D14_id
SMTXUTBDHFNSRN-UHFFFAOYSA-N	SMTXUTBDHFNSRN	Cc1c(C(=O)O)cccc1NC(C)C	Cc1c(C(=O)O)cccc1NC(C)C	2-methyl-3-[(propan-2-yl)amino]benzoic acid	2-methyl-3-[(propan-2-yl)amino]benzoic acid;1157405-32-7;2-methyl-3-(propan-2-ylamino)benzoic acid;AKOS009927635;2-methyl-3-[(propan-2-yl)amino]benzoicacid;CS-0231506;EN300-108588;Z445660048	193.110279	2.02349	positive	enammol	pluskal_enammol_5002_D14_id
KNNPSTTVCDMPRR-UHFFFAOYSA-N	KNNPSTTVCDMPRR	CCc1ccc(-n2cc(C(=O)O)nn2)cc1	CCc1ccc(-n2cc(C(=O)O)nn2)cc1	1-(4-ethylphenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(4-ethylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;1042534-71-3;1-(4-ethylphenyl)triazole-4-carboxylic acid;SCHEMBL14532856;STL081075;AKOS005712148;EN300-1217024;F2157-0802;Z336085810	217.085127	1.22847	positive	enammol	pluskal_enammol_5002_D14_id
XNVRSWHOFQEQNN-UHFFFAOYSA-N	XNVRSWHOFQEQNN	Cc1c(NC(=O)NC(C)(C)C)cc(C(=O)O)cc1	Cc1c(NC(=O)NC(C)(C)C)cc(C(=O)O)cc1	3-[(tert-butylcarbamoyl)amino]-4-methylbenzoic acid	3-[(tert-butylcarbamoyl)amino]-4-methylbenzoic acid;1042794-92-2;3-(tert-butylcarbamoylamino)-4-methylbenzoic acid;AKOS008113378;CS-0262908;EN300-84231;3-[(tert-butylcarbamoyl)amino]-4-methylbenzoicacid;Z352256870	250.131742	2.12319	both	enammol	pluskal_enammol_5002_D14_id
QMNYVASLMSOSFP-UHFFFAOYSA-N	QMNYVASLMSOSFP	O=C(O)CCN1Cc2ccccc2C1=O	O=C(O)CCN1Cc2ccccc2C1=O	83747-30-2	83747-30-2;3-(1-oxoisoindolin-2-yl)propanoic acid;3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid;3-(3-oxo-1H-isoindol-2-yl)propanoic acid;3-(1-Oxo-1,3-dihydro-isoindol-2-yl)-propionic acid;3-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-propanoic acid;CHEMBL82949;MFCD03131298;3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid;3-(1-Oxoisoindolin-2-yl)propanoicacid;TimTec1_008233;MLS000071070;SCHEMBL315339;Methyl2,5-Dimethyl-3-furoate;cid_648461;DTXSID10349457;QMNYVASLMSOSFP-UHFFFAOYSA-N;HMS1557G05;HMS2373A20;BBL012195;BDBM50304354;STL163543;AKOS000303484;SB64720;SMR000014614;CS-0046992;FT-0677635;EN300-186584;5Z-0825;A864220;SR-01000367136;J-510445;SR-01000367136-1;Z442320982	205.073893	1.00768	both	enammol	pluskal_enammol_5002_D14_id
XZZPQFHAFWQLGV-UHFFFAOYSA-N	XZZPQFHAFWQLGV	COc1nc(CC(=O)O)nc(C)c1	COc1nc(CC(=O)O)nc(C)c1	2-(4-methoxy-6-methylpyrimidin-2-yl)acetic acid	2-(4-methoxy-6-methylpyrimidin-2-yl)acetic acid;1547037-39-7;EN300-234158;2-(4-methoxy-6-methylpyrimidin-2-yl)aceticacid;sodium 2-(4-methoxy-6-methylpyrimidin-2-yl)acetate;1909348-08-8;C8H9N2NaO3;EN300-250653;sodium2-(4-methoxy-6-methylpyrimidin-2-yl)acetate	182.069142	-0.15111	missing	enammol	pluskal_enammol_5002_D14_id
WKVLWBSJOMFRJB-UHFFFAOYSA-N	WKVLWBSJOMFRJB	O=C(O)c1nnc(C2CC2)s1	O=C(O)c1nnc(C2CC2)s1	5-Cyclopropyl-1,3,4-thiadiazole-2-carboxylic acid	"5-Cyclopropyl-1,3,4-thiadiazole-2-carboxylic acid;1508898-63-2;EN300-249294;5-Cyclopropyl-1,3,4-thiadiazole-2-carboxylicacid;potassium 5-cyclopropyl-1,3,4-thiadiazole-2-carboxylate;1909327-39-4;""potassium;5-cyclopropyl-1,3,4-thiadiazole-2-carboxylate"";AT18965;EN300-248276;potassium5-cyclopropyl-1,3,4-thiadiazole-2-carboxylate"	170.014998	1.0042799999999998	missing	enammol	pluskal_enammol_5002_D14_id
JDWUYNKWOVASPA-UHFFFAOYSA-N	JDWUYNKWOVASPA	CC(Cc1ccccc1F)C(=O)O	CC(Cc1ccccc1F)C(=O)O	3-(2-fluorophenyl)-2-methylpropanoic acid	3-(2-fluorophenyl)-2-methylpropanoic acid;943113-85-7;SCHEMBL6443526;MFCD09894703;AKOS000345373;AKOS016050914;3-(2-fluorophenyl)-2-methylpropanoicacid;NS-01604;EN300-82066;A1-08711;Z513661176	182.074308	2.03419	missing	enammol	pluskal_enammol_5002_D15_id
LKGZNDDUHHKCIB-UHFFFAOYSA-N	LKGZNDDUHHKCIB	CCc1c(C(=O)O)c(-c2ccccc2Cl)no1	CCc1c(C(=O)O)c(-c2ccccc2Cl)no1	91961-51-2	91961-51-2;3-(2-chlorophenyl)-5-ethyl-1,2-oxazole-4-carboxylic acid;3-(2-chlorophenyl)-5-ethylisoxazole-4-carboxylic acid;AKOS013476386;CS-0238158;EN300-190838;A1-40833;3-(2-chlorophenyl)-5-ethyl-1,2-oxazole-4-carboxylicacid;3-(2,3-dichlorophenyl)-5-ethyl-1,2-oxazole-4-carboxylic acid	251.034921	2.76616	negative	enammol	pluskal_enammol_5002_D15_id
JWSUYYYSEWWBFM-UHFFFAOYSA-N	JWSUYYYSEWWBFM	O=C(O)CN1CCc2ccccc2C1=O	O=C(O)CN1CCc2ccccc2C1=O	101301-18-2	101301-18-2;2(1H)-Isoquinolineacetic acid, 3,4-dihydro-1-oxo-;2-(1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid;2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid;SCHEMBL4880991;DTXSID401241166;BEA30118;AKOS013545073;AT38884;CS-0238025;EN300-189136;2(1H)-Isoquinolineaceticacid,3,4-dihydro-1-oxo-;3,4-Dihydro-1-oxo-2(1H)-isoquinolineacetic acid;Z1209451258;2-(1-OXO-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)ACETIC ACID	205.073893	0.6600799999999998	positive	enammol	pluskal_enammol_5002_D15_id
VJXDBDSKIPDQBE-UHFFFAOYSA-N	VJXDBDSKIPDQBE	CC(C)(C)NC(=O)CC1(C(=O)O)CCCC1	CC(C)(C)NC(=O)CC1(C(=O)O)CCCC1	1-[(tert-butylcarbamoyl)methyl]cyclopentane-1-carboxylic acid	1-[(tert-butylcarbamoyl)methyl]cyclopentane-1-carboxylic acid;851722-09-3;1-[2-(tert-butylamino)-2-oxoethyl]cyclopentanecarboxylic acid;1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid;DTXSID901153883;AKOS008968672;CS-0224928;EN300-12184;SR-01000063879;SR-01000063879-1;Z57983181;1-[(tert-butylcarbamoyl)methyl]cyclopentane-1-carboxylicacid;1-[2-[(1,1-Dimethylethyl)amino]-2-oxoethyl]cyclopentanecarboxylic acid	227.152144	1.9362	both	enammol	pluskal_enammol_5002_D15_id
OKAUCGYDZPWZOG-UHFFFAOYSA-N	OKAUCGYDZPWZOG	CCc1c(C(=O)O)ccn1C	CCc1c(C(=O)O)ccn1C	2-ethyl-1-methyl-1H-pyrrole-3-carboxylic acid	2-ethyl-1-methyl-1H-pyrrole-3-carboxylic acid;1522996-06-0;2-ethyl-1-methylpyrrole-3-carboxylic acid;AKOS023201600;2-ethyl-1-methyl-1H-pyrrole-3-carboxylicacid;EN300-216570;Z2128353892	153.078979	1.17628	positive	enammol	pluskal_enammol_5002_D15_id
RWCMOQXHIDWDDJ-UHFFFAOYSA-N	RWCMOQXHIDWDDJ	O=C(O)C(O)c1ccc(F)cc1	O=C(O)C(O)c1ccc(F)cc1	4-Fluoromandelic acid	4-Fluoromandelic acid;395-33-5;2-(4-fluorophenyl)-2-hydroxyacetic acid;(4-Fluorophenyl)(hydroxy)acetic acid;p-fluoromandelic acid;NSC73990;MFCD00044402;4-Fluoromandelicacid;4-Fluoro(hydroxy)acetic acid;NSC-73990;EINECS 206-899-8;4-fluoro-alpha-hydroxybenzeneacetic acid;4-fluoro mandelic acid;4-Fluoro-S-mandelic Acid;4-Fluoro-DL-mandelic Acid;SCHEMBL196919;CHEMBL2003248;4-Fluoromandelic acid, AldrichCPR;DTXSID701314910;HMS1741H08;CCA92325;AC-431;MFCD20638902;MFCD20643876;NSC 73990;STL216030;AKOS001138736;AKOS016051387;PS-6578;(4-Fluorophenyl)(hydroxy)acetic acid #;NCGC00337099-01;NCI60_041621;SY016990;SY264087;SY330232;CS-0059151;F0907;FT-0618540;EN300-14674;Benzeneacetic acid, 4-fluoro-.alpha.-hydroxy-;H10731;AB01330600-02;A824605;W-106424	170.037922	0.88899	both	enammol	pluskal_enammol_5002_D15_id
RADJKASGVMAYPV-UHFFFAOYSA-N	RADJKASGVMAYPV	CN(C)c1c2ccc(C(=O)O)cc2ncn1	CN(C)c1c2ccc(C(=O)O)cc2ncn1	4-(dimethylamino)quinazoline-7-carboxylic acid	4-(dimethylamino)quinazoline-7-carboxylic acid;941237-02-1;AKOS002670065;CS-0264960;4-(dimethylamino)quinazoline-7-carboxylicacid;EN300-95531;Z1117878678	217.085127	0.53026	positive	enammol	pluskal_enammol_5002_D15_id
NEGUYZPTEJBCNN-UHFFFAOYSA-N	NEGUYZPTEJBCNN	O=C(O)c1cc(O)c2sccc2c1	O=C(O)c1cc(O)c2sccc2c1	1221448-81-2	1221448-81-2;7-hydroxy-1-benzothiophene-5-carboxylic acid;7-Hydroxybenzo[b]thiophene-5-carboxylic acid;SCHEMBL1983341;NEGUYZPTEJBCNN-UHFFFAOYSA-N;AKOS024206572;AT21715;7-Hydroxybenzo[b]thiophene-5-carboxylicacid;CS-0099895;EN300-183327;Z1262561663	194.003765	1.35956	negative	enammol	pluskal_enammol_5002_D15_id
KIWYWSBEVWIDJI-UHFFFAOYSA-N	KIWYWSBEVWIDJI	O=C(O)CC1SC(N2CCCC2)=NC1=O	O=C(O)CC1SC(N2CCCC2)=NC1=O	842976-95-8	842976-95-8;(4-Oxo-2-pyrrolidin-1-yl-4,5-dihydro-thiazol-5-yl)-acetic acid;2-(4-Oxo-2-(pyrrolidin-1-yl)-4,5-dihydrothiazol-5-yl)acetic acid;2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetic acid;(4-OXO-2-PYRROLIDIN-1-YL-4,5-DIHYDRO-1,3-THIAZOL-5-YL)ACETIC ACID;HMS1697E04;2-[4-oxo-2-(pyrrolidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;AKOS000117898;EN300-10981;SR-01000325135;SR-01000325135-1;Z90662193;2-(4-Oxo-2-(pyrrolidin-1-yl)-4,5-dihydrothiazol-5-yl)aceticacid;(4-oxo-2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)acetic acid, AldrichCPR	228.056863	0.5549000000000002	positive	enammol	pluskal_enammol_5002_D16_id
BHLSCQWDKXVESZ-UHFFFAOYSA-N	BHLSCQWDKXVESZ	O=C(O)c1cc(O)c2ccsc2c1	O=C(O)c1cc(O)c2ccsc2c1	33880-31-8	33880-31-8;4-hydroxy-1-benzothiophene-6-carboxylic acid;4-Hydroxybenzo[b]thiophene-6-carboxylic acid;AKOS022667168;AT21713;4-Hydroxybenzo[b]thiophene-6-carboxylicacid;EN300-151488;Z1222423725	194.003765	1.35956	negative	enammol	pluskal_enammol_5002_D16_id
DCCIKELFJWXVFL-UHFFFAOYSA-N	DCCIKELFJWXVFL	CC(C)(C(=O)O)c1ccccc1F	CC(C)(C(=O)O)c1ccccc1F	2-(2-fluorophenyl)-2-methylpropanoic acid	2-(2-fluorophenyl)-2-methylpropanoic acid;870849-49-3;2-(2-Fluoro-phenyl)-2-methyl-propionic acid;2-(2-Fluorophenyl)-2-methylpropionic acid;2-(2-Fluorophenyl)-2-methylpropanoicacid;SCHEMBL1239901;DTXSID40649770;DCCIKELFJWXVFL-UHFFFAOYSA-N;VJB84949;MFCD11036900;AKOS000302407;KS-6791;2-Fluoro-a,a-dimethyl-benzeneacetic acid;2-(2-Fluoro-phenyl)-2-methyl-propionicacid;CS-0456737;FT-0719948;EN300-62631;C80049;J-505626;Z825741292	182.074308	2.13319	missing	enammol	pluskal_enammol_5002_D16_id
RIYVMGLVUQLYJB-UHFFFAOYSA-N	RIYVMGLVUQLYJB	O=C(O)c1cccc(C(=O)NC2CC2)c1	O=C(O)c1cccc(C(=O)NC2CC2)c1	3-(cyclopropylcarbamoyl)benzoic acid	3-(cyclopropylcarbamoyl)benzoic acid;852879-04-0;SCHEMBL3184904;N-cyclopropyl-isophthalamic acid;RIYVMGLVUQLYJB-UHFFFAOYSA-N;3-(cyclopropylcarbamoyl)benzoicacid;CJB87904;AKOS009497961;EN300-169973;A1-20607;Z425331704	205.073893	1.1675799999999998	both	enammol	pluskal_enammol_5002_D16_id
NQMZAXGXHLUODU-UHFFFAOYSA-N	NQMZAXGXHLUODU	CC1=NN(C)C(=O)C1CC(=O)O	CC1=NN(C)C(=O)C1CC(=O)O	2-(1,3-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid hydrochloride	"2-(1,3-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid hydrochloride;1423026-22-5;""2-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)acetic acid;hydrochloride"";AKOS026727425;CS-0224651;EN300-120298;2-(1,3-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)aceticacidhydrochloride"	170.069142	-0.0748	both	enammol	pluskal_enammol_5002_D16_id
UAAPHTTZDABWPH-UHFFFAOYSA-N	UAAPHTTZDABWPH	CC(C)c1c(C(=O)O)cc[nH]1	CC(C)c1c(C(=O)O)cc[nH]1	2-(propan-2-yl)-1H-pyrrole-3-carboxylic acid	2-(propan-2-yl)-1H-pyrrole-3-carboxylic acid;1521795-25-4;2-propan-2-yl-1H-pyrrole-3-carboxylic acid;AKOS023252580;AT25728;2-(propan-2-yl)-1H-pyrrole-3-carboxylicacid;EN300-200165;2-ISOPROPYL-1H-PYRROLE-3-CARBOXYLIC ACID;Z1813087584	153.078979	1.72688	missing	enammol	pluskal_enammol_5002_D16_id
HTBDTXFBBBIGPI-UHFFFAOYSA-N	HTBDTXFBBBIGPI	Cc1nnc(-c2ccc(C(=O)O)cc2)n1C	Cc1nnc(-c2ccc(C(=O)O)cc2)n1C	4-(dimethyl-4H-1,2,4-triazol-3-yl)benzoic acid	4-(dimethyl-4H-1,2,4-triazol-3-yl)benzoic acid;1342135-56-1;4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid;AKOS012223896;CS-0222961;EN300-113363;4-(dimethyl-4H-1,2,4-triazol-3-yl)benzoicacid;Z1041130822;4-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)benzoic acid	217.085127	0.99928	both	enammol	pluskal_enammol_5002_D16_id
LVOHMNHHPAHXSG-UHFFFAOYSA-N	LVOHMNHHPAHXSG	Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1	Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1	2-[1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]acetic acid	2-[1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]acetic acid;1017457-61-2;STL119987;AKOS002676864;CS-0250655;EN300-51786;Z445227282;[1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]acetic acid;2-[1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]aceticacid	251.046154	1.55679	both	enammol	pluskal_enammol_5002_D16_id
QYIUGQOEDXBLHI-VXNVDRBHSA-N	QYIUGQOEDXBLHI	O=C(O)C1Cc2ccccc2OC1C(F)F	O=C(O)[C@@H]1Cc2ccccc2O[C@H]1C(F)F	2137577-73-0	2137577-73-0;(2R,3R)-2-(Difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid;AKOS034821344;EN300-736763;Z2935744695;Rel-(2R,3R)-2-(difluoromethyl)chromane-3-carboxylic acid;rac-(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid	228.059801	1.4388800000000002	negative	enammol	pluskal_enammol_5002_D17_id
LJWIZTFZBBEWOJ-UHFFFAOYSA-N	LJWIZTFZBBEWOJ	CCOc1c2cc(C(=O)O)[nH]c2ccc1	CCOc1c2cc(C(=O)O)[nH]c2ccc1	4-Ethoxy-1H-indole-2-carboxylic acid	4-Ethoxy-1H-indole-2-carboxylic acid;29970-01-2;SCHEMBL1144792;AMY31751;BBL020778;MFCD02664459;STK893468;4-Ethoxy-1H-indole-2-carboxylicacid;AKOS000118387;NCGC00335452-01;LS-11316;BB 0239515;EN300-15097;H11882;AB01327630-02;4-Ethoxy-1H-indole-2-carboxylic acid, AldrichCPR;Z119989614	205.073893	1.31926	negative	enammol	pluskal_enammol_5002_D17_id
RGWUPQHXIQNHFN-UHFFFAOYSA-N	RGWUPQHXIQNHFN	CC(CC(=O)O)c1ccc(F)cc1	CC(CC(=O)O)c1ccc(F)cc1	3-(4-fluorophenyl)butanoic acid	3-(4-fluorophenyl)butanoic acid;15954-41-3;Benzenepropanoic acid, 4-fluoro-beta-methyl-;NSC157482;3-(4-fluorophenyl)butanoicacid;SCHEMBL3885400;3-(4-fluorophenyl)butyric acid;DTXSID20303242;RGWUPQHXIQNHFN-UHFFFAOYSA-N;MFCD00020504;AKOS009219895;NSC-157482;NS-01603;CS-0250710;FT-0695407;FT-0695419;EN300-51984;A810109;Z352782250	182.074308	2.34919	missing	enammol	pluskal_enammol_5002_D17_id
TWKLSSIIQVOEMG-UHFFFAOYSA-N	TWKLSSIIQVOEMG	O=C(O)C1(c2cnccc2)CC2(CCC2)C1	O=C(O)C1(c2cnccc2)CC2(CCC2)C1	AKOS019087038	"AKOS019087038;EN300-363579;2-(pyridin-3-yl)spiro[3.3]heptane-2-carboxylic acid;1523500-32-4;2-(pyridin-3-yl)spiro[3.3]heptane-2-carboxylic acid hydrochloride;2089255-59-2;""2-pyridin-3-ylspiro[3.3]heptane-2-carboxylic acid;hydrochloride"";starbld0014306;EN300-372013;Z2760930193"	217.110279	2.31339	positive	enammol	pluskal_enammol_5002_D17_id
BXFHHVBESYCCPD-UHFFFAOYSA-N	BXFHHVBESYCCPD	O=C(O)Cc1c2ccsc2ncn1	O=C(O)Cc1c2ccsc2ncn1	2-{thieno[2,3-d]pyrimidin-4-yl}acetic acid	2-{thieno[2,3-d]pyrimidin-4-yl}acetic acid;1566959-58-7;2-{thieno[2,3-d]pyrimidin-4-yl}aceticacid;EN300-260277;sodium 2-{thieno[2,3-d]pyrimidin-4-yl}acetate;1909319-92-1;C8H5N2NaO2S;EN300-261217;sodium2-{thieno[2,3-d]pyrimidin-4-yl}acetate	194.014998	0.83527	missing	enammol	pluskal_enammol_5002_D17_id
MSCHSIGGQKWJIB-UHFFFAOYSA-N	MSCHSIGGQKWJIB	Cc1c(C)c(C)c(C(=O)O)[nH]1	Cc1c(C)c(C)c(C(=O)O)[nH]1	3,4,5-trimethyl-1H-pyrrole-2-carboxylic Acid	3,4,5-trimethyl-1H-pyrrole-2-carboxylic Acid;17106-08-0;1H-Pyrrole-2-carboxylicacid,3,4,5-trimethyl-(9CI);SCHEMBL3156800;DTXSID00446328;AKOS004120743;SB63003;CS-0288508;3,4,5-trimethyl-1H-pyrrole-2-carboxylicAcid;EN300-76399;Z1172170432	153.078979	1.41932	missing	enammol	pluskal_enammol_5002_D17_id
DHILZWVRMFHUQM-UHFFFAOYSA-N	DHILZWVRMFHUQM	Cn1cc(CC(O)C(=O)O)cn1	Cn1cc(CC(O)C(=O)O)cn1	2-hydroxy-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid	2-hydroxy-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid;1505192-81-3;2-hydroxy-3-(1-methylpyrazol-4-yl)propanoic acid;AKOS015288014;CS-0236605;EN300-172020;2-hydroxy-3-(1-methyl-1H-pyrazol-4-yl)propanoicacid	170.069142	-0.6466100000000001	both	enammol	pluskal_enammol_5002_D17_id
NQNXBQKWFGLUPK-UHFFFAOYSA-N	NQNXBQKWFGLUPK	CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1	CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1	1-(3-chlorophenyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid	1-(3-chlorophenyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid;1017457-41-8;1-(3-chlorophenyl)-5-ethyltriazole-4-carboxylic acid;AKOS002676746;CS-0259428;EN300-73315;Z381398154;1-(3-chlorophenyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylicacid	251.046154	1.88187	positive	enammol	pluskal_enammol_5002_D17_id
ADSUQICMBSGRKP-UHFFFAOYSA-N	ADSUQICMBSGRKP	CCc1nc(C(=O)O)nn1-c1ccccc1Cl	CCc1nc(C(=O)O)nn1-c1ccccc1Cl	1-(2-chlorophenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxylic acid	1-(2-chlorophenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxylic acid;1154372-81-2;1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid;AKOS009845268;EN300-61220;Z445140112;1-(2-chlorophenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxylicacid	251.046154	1.88187	positive	enammol	pluskal_enammol_5002_D18_id
COCNDHOPIHDTHK-UHFFFAOYSA-N	COCNDHOPIHDTHK	COc1cc2c(cc1)[nH]cc2CC(=O)O	COc1cc2c(cc1)[nH]cc2CC(=O)O	5-Methoxyindole-3-acetic acid	5-Methoxyindole-3-acetic acid;3471-31-6;2-(5-methoxy-1H-indol-3-yl)acetic acid;5-Methoxyindoleacetic acid;5-Methoxy-3-indoleacetic acid;Methoxyindoleacetic acid;5-Methoxyindoleacetate;5-Methoxyindol-3-ylacetic acid;1H-Indole-3-acetic acid, 5-methoxy-;(5-Methoxy-1H-indol-3-yl)acetic acid;5-Methoxyindole-3-aceticacid;INDOLE-3-ACETIC ACID, 5-METHOXY-;MSN7CK6ETH;MFCD00005638;2-(5-Methoxy-3-indolyl)acetic Acid;5-Methoxy-1H-indole-3-acetic acid;142396-09-6;(5-Methoxy-1H-indol-3-yl)-acetic acid;1H-Indole-3-aceticacid,5-methoxy-,radicalion(1+)(9CI);EINECS 222-438-3;Methoxyindoleacetate;(5-methoxy-3-indolyl)-acetic acid;MYI;UNII-MSN7CK6ETH;5-METHOXY-IAA;5-methoxy-indole acetate;5-Methoxyindole-3-acetate;bmse000694;5-Methoxyindol-3-ylacetate;Oprea1_126132;MLS000515791;CHEMBL85433;SCHEMBL674415;5-Methoxy-3-indolylacetic acid;5-Methyloxyindole-3-acetic acid;CHEBI:28281;COCNDHOPIHDTHK-UHFFFAOYSA-;DTXSID70188268;(5-methoxy-3-indolyl)acetic acid;(5-methoxyindol-3-yl)acetic acid;HMS2267B20;BCP27387;BBL100075;Indole-3-acetic acid, 5- methoxy-;STL220637;(5-Methoxy-indol-3-yl)-acetic acid;1h-indole-3-acetic acid,5-methoxy-;2-(5-methoxyindole-3-yl)acetic acid;5-Methoxy-3-indoleacetic acid, 98%;AKOS005207167;CS-W007566;FS-3050;HY-W007566;NCGC00247046-01;AC-22684;SMR000112265;SY030412;2-(5-methoxy-1H-indol-3-yl)ethanoic acid;DB-007074;A6095;AM20060864;FT-0620571;M1303;EN300-39512;C05660;M-3474;Q6172526;5-Methoxy-3-indoleacetic acid, purum, >=99.0% (T);50907E1A-6AC8-4D4D-8DE7-DD464A7A08C2;Z385472506	205.073893	0.8580599999999998	missing	enammol	pluskal_enammol_5002_D18_id
OUNNJHFIXIZXES-UHFFFAOYSA-N	OUNNJHFIXIZXES	Cc1nsc2c1cc(C(=O)O)cn2	Cc1nsc2c1cc(C(=O)O)cn2	3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid	3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid;949685-30-7;AKOS008101329;EN300-62164;Z283726940;3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylicacid	194.014998	1.16008	both	enammol	pluskal_enammol_5002_D18_id
FZHRPUPPBOTOHE-UHFFFAOYSA-N	FZHRPUPPBOTOHE	CC(CC(=O)O)c1ccccc1F	CC(CC(=O)O)c1ccccc1F	3-(2-fluorophenyl)butanoic acid	3-(2-fluorophenyl)butanoic acid;1042815-30-4;3-(2-fluorophenyl)butanoicacid;SCHEMBL6443530;AKOS008113593;EN300-65475;Z352782394	182.074308	2.34919	missing	enammol	pluskal_enammol_5002_D18_id
HRUXUHQNXUDJEP-NWDGAFQWSA-N	HRUXUHQNXUDJEP	O=C(O)C1CC1c1cn(-c2ccccc2)nc1	O=C(O)[C@@H]1C[C@H]1c1cn(-c2ccccc2)nc1	2227692-23-9	2227692-23-9;(1R,2R)-2-(1-Phenylpyrazol-4-yl)cyclopropane-1-carboxylic acid;EN300-1862568;rac-(1R,2R)-2-(1-phenyl-1H-pyrazol-4-yl)cyclopropane-1-carboxylic acid	228.089878	1.81568	both	enammol	pluskal_enammol_5002_D18_id
MKXPRLZWGWNEAZ-UHFFFAOYSA-N	MKXPRLZWGWNEAZ	CC(C)(C)n1nnc(C(=O)O)n1	CC(C)(C)n1nnc(C(=O)O)n1	1547646-28-5	1547646-28-5;2-tert-butyl-2H-1,2,3,4-tetrazole-5-carboxylic acid;2-(tert-butyl)-2H-tetrazole-5-carboxylic acid;2-tert-butyltetrazole-5-carboxylic acid;SCHEMBL19268315;MFCD29991571;AKOS023769315;BS-45031;SY212708;CS-0145975;E74512;EN300-268087;2-tert-butyl-2H-1,2,3,4-tetrazole-5-carboxylicacid;Z2470235990	170.080376	0.0715899999999997	negative	enammol	pluskal_enammol_5002_D18_id
JQTKKTAJDBMMBL-UHFFFAOYSA-N	JQTKKTAJDBMMBL	Cc1cc(C(=O)O)nc(=O)[nH]1	Cc1cc(C(=O)O)nc(=O)[nH]1	89640-83-5	"89640-83-5;2-hydroxy-6-methylpyrimidine-4-carboxylic acid;6-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid;6-METHYL-2-OXO-1H-PYRIMIDINE-4-CARBOXYLIC ACID;2-Hydroxy-6-methyl-pyrimidine-4-carboxylic acid;SCHEMBL4783935;1,2-Dihydro-6-methyl-2-oxo-4-pyrimidinecarboxylic acid;SCHEMBL13769258;DTXSID80651635;BBL030988;STL250482;STL565172;AKOS000275860;AKOS000300468;SB55986;BB 0241026;2-hydroxy-6-methylpyrimidine-4-carboxylicacid;EN300-42536;AB00998585-01;6-Methyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid;Z426199850;6-Methyl-2-oxo-2,3-dihydro-pyrimidine-4-car boxylic acid;TEV;2-hydroxy-6-methylpyrimidine-4-carboxylic acid hydrochloride;1185300-30-4;""6-methyl-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride"";2-HYDROXY-6-METHYL-PYRIMIDINE-4-CARBOXYLIC ACID HYDROCHLORIDE;AKOS015848736;SB56866;CS-0365266;EN300-82216;2-hydroxy-6-methylpyrimidine-4-carboxylicacidhydrochloride"	154.037842	0.56699	positive	enammol	pluskal_enammol_5002_D18_id
NEWFEFODKLAVHC-UHFFFAOYSA-N	NEWFEFODKLAVHC	O=C(O)c1c(-c2ncccn2)cccc1F	O=C(O)c1c(-c2ncccn2)cccc1F	2-fluoro-6-(pyrimidin-2-yl)benzoic acid	2-fluoro-6-(pyrimidin-2-yl)benzoic acid;1293284-60-2;2-fluoro-6-pyrimidin-2-ylbenzoic acid;2-Fluoro-6-pyrimidin-2-yl-benzoic acid;SCHEMBL1586160;NEWFEFODKLAVHC-UHFFFAOYSA-N;DTXSID501281999;AT23430;2-Fluoro-6-(2-pyrimidinyl)benzoic acid;2-fluoro-6-(pyrimidin-2-yl)benzoicacid;EN300-1608653	218.049156	1.5461699999999998	positive	enammol	pluskal_enammol_5002_D18_id
DUDBNCNNJMOLCC-UHFFFAOYSA-N	DUDBNCNNJMOLCC	O=C(O)c1n[nH]c(-c2cccs2)c1	O=C(O)c1n[nH]c(-c2cccs2)c1	182415-24-3	182415-24-3;5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid;5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid;5-THIEN-2-YL-1H-PYRAZOLE-3-CARBOXYLIC ACID;5-Thiophen-2-yl-2H-pyrazole-3-carboxylic acid;3-(2-Thienyl)-1H-pyrazole-5-carboxylic acid;5-(2-thienyl)-1H-pyrazole-3-carboxylic acid;5-(2-Thienyl)-3-pyrazolecarboxylic acid;3-thien-2-yl-1H-pyrazole-5-carboxylic acid;MFCD05170066;MLS000716528;3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid;SMR000278045;1H-Pyrazole-3-carboxylic acid, 5-(2-thienyl)-;1H-Pyrazole-3-carboxylicacid, 5-(2-thienyl)-;cid_818268;SCHEMBL1761466;CHEMBL1582772;DTXSID70355933;BDBM115017;HMS2658J17;BBL008309;STK299952;AKOS000141228;AKOS000266281;FS-2486;AC-28064;SY021628;TS-00284;AM20090068;BB 0219042;FT-0688916;EN300-41523;VU0607277-1;5-(Thien-2-yl)-1H-pyrazole-3-carboxylic acid;A853798;AF-399/40987698;W-206301;Z57683736;5-Thien-2-yl-1H-pyrazole-3-carboxylic acid, AldrichCPR;F3250-0572;3-(2-Thienyl)-1H-pyrazole-5-carboxylic acid, AldrichCPR	194.014998	1.4016699999999995	both	enammol	pluskal_enammol_5002_D19_id
GLJYJHLGZYJNJK-UHFFFAOYSA-N	GLJYJHLGZYJNJK	O=C(O)c1nn(-c2ccccc2)c2c1CCC2	O=C(O)c1nn(-c2ccccc2)c2c1CCC2	96197-36-3	96197-36-3;1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid;1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid;1-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid;MFCD08444490;1-PHENYL-1,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXYLICACID;CHEMBL4126440;SCHEMBL20604173;DTXSID60585409;AKOS009102339;NS-02903;CS-0242969;EN300-25737;Z217165580	228.089878	1.7050599999999998	positive	enammol	pluskal_enammol_5002_D19_id
QAWMNMNSMZUBGW-UHFFFAOYSA-N	QAWMNMNSMZUBGW	O=C(O)C1CSC(Cc2ccccc2)C(=O)N1	O=C(O)C1CSC(Cc2ccccc2)C(=O)N1	6-benzyl-5-oxothiomorpholine-3-carboxylic acid	6-benzyl-5-oxothiomorpholine-3-carboxylic acid;31560-30-2;AKOS005217991;CS-0243507;6-benzyl-5-oxothiomorpholine-3-carboxylicacid;EN300-26462;Z223437778	251.061614	0.8591900000000001	both	enammol	pluskal_enammol_5002_D19_id
YLTJJMIWCCJIHI-UHFFFAOYSA-N	YLTJJMIWCCJIHI	O=C(O)CCc1cc(C(F)(F)F)ccc1	O=C(O)CCc1cc(C(F)(F)F)ccc1	585-50-2	"585-50-2;3-(3-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID;3-(3-(trifluoromethyl)phenyl)propanoic acid;3-[3-(trifluoromethyl)phenyl]propanoic Acid;Cinacalcet (m5);BENZENEPROPANOIC ACID, 3-(TRIFLUOROMETHYL)-;m-(Trifluoromethyl)hydrocinnamic acid;3-(TRIFLUOROMETHYL)HYDROCINNAMIC ACID;MFCD00090487;4U44XHH79H;3-TRIFLUOROMETHYLBENZENEPROPANOIC ACID;UNII-4U44XHH79H;3-(3-Trifluoromethylphenyl)propionicacid;3-[3-(Trifluoromethyl)phenyl]propionic acid;3-(TRIFLUOROMETHYL)PHENYLPROPIONIC ACID;SCHEMBL365336;3-trifluoromethylbenylacetic acid;AMY4039;DTXSID00380617;m-trifluoromethylbenzyl acetic acid;BCP22720;CS-M0214;CK2083;AKOS000170971;AB03269;PS-6700;AC-25458;SY017731;3-(3-(trifluoromethyl)phenyl)propanoicacid;3-(3-trifluoromethyl-phenyl)propionic acid;3-(3-trifluoromethylphenyl)-propanoic acid;3-(3-trifluoromethyl-phenyl)-propionic acid;A8285;FT-0651214;T2931;3-(3'-(Trifluoromethyl)phenyl)propionic acid;3-(3-trifluoromethyl-phenyl) -propionic acid;EN300-98646;3-(3-TRIFLUOROMETHYLPHENYL)PROPANOIC ACID;J-510632;Q27260496;Z317037944;""Benzenepropanoic acid, 3-(trifluoromethyl)-; Hydrocinnamic acid, m-(trifluoromethyl)- (7CI,8CI); 3-(3-Trifluoromethylphenyl)propanoic acid; 3-Trifluoromethylbenzenepropanoic acid; 3-[3-(Trifluoromethyl)phenyl]propionic acid; m-(Trifluoromethyl)hydrocinnamic acid"""	218.055464	2.6131800000000007	negative	enammol	pluskal_enammol_5002_D19_id
BKSSTKYOAKCIKS-UHFFFAOYSA-N	BKSSTKYOAKCIKS	CCn1ncc2cc(C(=O)O)c(C)nc21	CCn1ncc2cc(C(=O)O)c(C)nc21	1094442-46-2	1094442-46-2;1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;AB92240;EN300-199997;1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	205.085127	0.9199799999999998	both	enammol	pluskal_enammol_5002_D19_id
YOPNWBUWFQFLHQ-UHFFFAOYSA-N	YOPNWBUWFQFLHQ	COc1cc(C(=O)O)nnc1	COc1cc(C(=O)O)nnc1	5-methoxypyridazine-3-carboxylic acid	5-methoxypyridazine-3-carboxylic acid;1530832-17-7;5-Methoxypyridazine-3-carboxylicacid;MFCD28714462;EN300-754601;F30535;Z3242712401	154.037842	-0.3337200000000003	positive	enammol	pluskal_enammol_5002_D19_id
IOSAIRIBZLAABD-UHFFFAOYSA-N	IOSAIRIBZLAABD	CC(C)(C(=O)O)c1ccc(F)cc1	CC(C)(C(=O)O)c1ccc(F)cc1	2-(4-fluorophenyl)-2-methylpropanoic acid	2-(4-fluorophenyl)-2-methylpropanoic acid;93748-19-7;MFCD11036916;SCHEMBL1421745;DTXSID20603193;IOSAIRIBZLAABD-UHFFFAOYSA-N;BCP10072;AC7352;AKOS000745559;2-(4-fluorophenyl)-2-methylpropanoicacid;BS-24617;SY023511;2-(4-Fluorophenyl)-2-methylpropionic acid;BB 0254947;CS-0094468;FT-0681646;2-(4-fluoro-phenyl)-2-methyl-propionic acid;EN300-68812;Z725146444	182.074308	2.13319	missing	enammol	pluskal_enammol_5002_D19_id
KGELZGSYCDHTLF-UHFFFAOYSA-N	KGELZGSYCDHTLF	COC12CCC(C(=O)O)(CC1)C2	COC12CCC(C(=O)O)(CC1)C2	4-methoxybicyclo[2.2.1]heptane-1-carboxylic acid	4-methoxybicyclo[2.2.1]heptane-1-carboxylic acid;88888-29-3;SCHEMBL2141847;DTXSID60616505;KGELZGSYCDHTLF-UHFFFAOYSA-N;MFCD20653181;SY278648;CS-0092065;D75302;EN300-6731807;InChI=1/C9H14O3/c1-12-9-4-2-8(6-9,3-5-9)7(10)11/h2-6H2,1H3,(H,10,11	170.094294	1.4203	missing	enammol	pluskal_enammol_5002_D19_id
ZWELIZWEVXSHEJ-UHFFFAOYSA-N	ZWELIZWEVXSHEJ	O=C(O)C1COC2CCCCC21	O=C(O)C1COC2CCCCC21	Octahydrobenzofuran-3-carboxylic acid	Octahydrobenzofuran-3-carboxylic acid;1706441-03-3;Octahydrobenzofuran-3-carboxylicacid;rac-(3R,3aS,7aS)-octahydro-1-benzofuran-3-carboxylic acid;AKOS027456495;octahydro-1-benzofuran-3-carboxylic acid;CS-0448173;EN300-366378	170.094294	1.2761999999999998	missing	enammol	pluskal_enammol_5002_D20_id
XPYNEPITPZHMKW-UHFFFAOYSA-N	XPYNEPITPZHMKW	O=C(O)Cc1cc(C(F)(F)F)co1	O=C(O)Cc1cc(C(F)(F)F)co1	2-[4-(trifluoromethyl)furan-2-yl]acetic acid	2-[4-(trifluoromethyl)furan-2-yl]acetic acid;1504300-33-7;2-(4-(TRIFLUOROMETHYL)FURAN-2-YL)ACETIC ACID;AT17558;2-[4-(trifluoromethyl)furan-2-yl]aceticacid;EN300-1091582;Z2732702092	194.019079	1.81608	negative	enammol	pluskal_enammol_5002_D20_id
MMFKCRSYUIQPJG-UHFFFAOYSA-N	MMFKCRSYUIQPJG	Cc1c(C(=O)O)c(=O)nc[nH]1	Cc1c(C(=O)O)c(=O)nc[nH]1	1522963-96-7	1522963-96-7;4-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid;4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid;6-methyl-4-oxo-1,4-dihydropyrimidine-5-carboxylic acid;starbld0042612;EN300-256762;Z2372280198	154.037842	0.5669899999999999	missing	enammol	pluskal_enammol_5002_D20_id
DGJHHJIQYJOCRB-UHFFFAOYSA-N	DGJHHJIQYJOCRB	O=C(O)C(F)(F)c1nc2ccccc2s1	O=C(O)C(F)(F)c1nc2ccccc2s1	2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid	2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid;15208-44-3;AKOS026729477;CS-0231998;EN300-126088;2-(1,3-benzothiazol-2-yl)-2,2-difluoroaceticacid;Z1582286763	229.000906	1.98957	negative	enammol	pluskal_enammol_5002_D20_id
LNPUNNQQEDZGFY-UHFFFAOYSA-N	LNPUNNQQEDZGFY	Cc1c(C)c2c(NC(C)C(=O)O)ncnc2s1	Cc1c(C)c2c(NC(C)C(=O)O)ncnc2s1	2-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-propionic acid	2-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-propionic acid;955966-34-4;2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid;2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid;2-((5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino)propanoic acid;MLS000716626;CHEMBL1322497;HMS1698K08;HMS2639K18;HMS3364O10;AKOS000303105;AKOS016043564;SMR000278143;EN300-12778;AB00584790-02;n-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)alanine;Z62454855;(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)-DL-alanine;F2117-0025;2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoicacid	251.072848	1.27469	both	enammol	pluskal_enammol_5002_D20_id
OEIUMLSCWINLBB-UHFFFAOYSA-N	OEIUMLSCWINLBB	O=C(O)CCc1ccc(C(F)(F)F)cc1	O=C(O)CCc1ccc(C(F)(F)F)cc1	53473-36-2	"53473-36-2;4-(Trifluoromethyl)hydrocinnamic acid;3-[4-(trifluoromethyl)phenyl]propanoic Acid;3-(4-(trifluoromethyl)phenyl)propanoic acid;3-[4-(Trifluoromethyl)phenyl]propionic acid;BENZENEPROPANOIC ACID, 4-(TRIFLUOROMETHYL)-;3-(4-Trifluromethylphenyl)propanoic acid;3-(4-Trifluoromethylphenyl)propionic acid;4-(TRIFLUOROMETHYL)PHENYLPROPIONIC ACID;MFCD00674032;3-(4-(trifluoromethyl)phenyl)propionic acid;3-(4-Trifluoromethyl-phenyl)-propionic acid;SCHEMBL117230;F9995-0960;DTXSID10393930;4-trifluoromethylhydrocinnamic acid;BCP22482;CS-M0217;4-(Trifluoromethyl)hydrocinnamicacid;4-(trifluoromethyl)-hydrocinnamic acid;AKOS000185056;AB06928;FS-2357;4-(tri-fluoromethyl)-hydrocinnamic acid;SY002492;3-(4-trifluoromethylphenyl)-propionic acid;4-(Trifluoromethyl)hydrocinnamic acid, 95%;AM20060262;FT-0640162;T2927;3-(4'-(Trifluoromethyl)phenyl)propionic acid;3-(4-(trifluoromethyl)phenyl) propionic acid;EN300-72208;A829617;J-513922;Z317037992;""2-[4-(trifluoromethyl)phenyl]propanoic acid;3-[4-(Trifluoromethyl)phenyl]propionic Acid"""	218.055464	2.6131800000000007	negative	enammol	pluskal_enammol_5002_D20_id
KQKOJJNAHZCQRX-UHFFFAOYSA-N	KQKOJJNAHZCQRX	CCC(C(=O)O)c1ccc(F)cc1	CCC(C(=O)O)c1ccc(F)cc1	2-(4-fluorophenyl)butanoic acid	2-(4-fluorophenyl)butanoic acid;90794-16-4;2-(4-fluorophenyl)butanoicacid;SCHEMBL2019275;MFCD11590424;AKOS005136978;NS-01605;EN300-137149;Z792377316	182.074308	2.34919	missing	enammol	pluskal_enammol_5002_D20_id
UXIYVRZFGKZRGV-UHFFFAOYSA-N	UXIYVRZFGKZRGV	CC(C)c1ccnc2cc(C(=O)O)nn12	CC(C)c1ccnc2cc(C(=O)O)nn12	1367815-84-6	1367815-84-6;7-Isopropylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid;7-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid;7-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;MFCD22057106;STL415435;AKOS022693057;EN300-233201;7-Isopropylpyrazolo[1,5-a]pyrimidine-2-carboxylicacid	205.085127	1.22727	positive	enammol	pluskal_enammol_5002_D20_id
OTFVOPYELVXHGT-UHFFFAOYSA-N	OTFVOPYELVXHGT	Cc1c(C(=O)O)cnn1C(C)(C)C	Cc1c(C(=O)O)cnn1C(C)(C)C	288251-51-4	288251-51-4;1-(tert-butyl)-5-methyl-1H-pyrazole-4-carboxylic acid;1-tert-butyl-5-methyl-1H-pyrazole-4-carboxylic acid;1-tert-butyl-5-methylpyrazole-4-carboxylic acid;SCHEMBL574333;1-(tert-Butyl)-5-methyl-1H-pyrazole-4-carboxylicacid;DTXSID20623619;OTFVOPYELVXHGT-UHFFFAOYSA-N;1H-Pyrazole-4-carboxylic acid, 1-(1,1-dimethylethyl)-5-methyl-;MFCD11810587;STL589072;AKOS005072148;AB91333;BE-0777;CS-0216378;FT-0681859;EN300-41405;AB01002779-01;A848280;J-503665;1-tert-butyl-5-methyl-1 H-pyrazole-4-carboxylic acid;Z281776234	182.105528	1.5353	positive	enammol	pluskal_enammol_5002_D21_id
HHKACNPIXDCNTQ-JGVFFNPUSA-N	HHKACNPIXDCNTQ	O=C(O)C1CC1C1CCOCC1	O=C(O)[C@@H]1C[C@H]1C1CCOCC1	1902963-37-4	1902963-37-4;2059908-29-9;(1R,2S)-2-(oxan-4-yl)cyclopropane-1-carboxylic acid;(1R,2S)-2-(Tetrahydro-2H-pyran-4-yl)cyclopropane-1-carboxylic acid;starbld0001648;SCHEMBL20519607;AKOS034818731;EN300-344233;Z2737465051;rac-(1R,2S)-2-(oxan-4-yl)cyclopropane-1-carboxylic acid	170.094294	1.1337	missing	enammol	pluskal_enammol_5002_D21_id
RSLAPCSAZMQDSO-UHFFFAOYSA-N	RSLAPCSAZMQDSO	CC(C(=O)O)c1ccc(C(F)(F)F)cc1	CC(C(=O)O)c1ccc(C(F)(F)F)cc1	2-[4-(trifluoromethyl)phenyl]propanoic acid	2-[4-(trifluoromethyl)phenyl]propanoic acid;134904-86-2;2-(4-(Trifluoromethyl)phenyl)propanoic acid;SCHEMBL1797371;4-trifluoromethylphenylpropionic acid;AKOS010488643;AT30805;[4-(trifluoromethyl)phenyl]propanoic acid;2-(4-(Trifluoromethyl)phenyl)propanoicacid;2-(4-[Trifluoromethyl]phenyl)propionic acid;CS-0235704;2-[4-(trifluoromethyl)-phenyl]-propionic acid;EN300-160152;Z792363934	218.055464	2.7840800000000003	negative	enammol	pluskal_enammol_5002_D21_id
PQMODFXPVBWFTK-UHFFFAOYSA-N	PQMODFXPVBWFTK	Cn1ncc(C(F)(F)F)c1C(=O)O	Cn1ncc(C(F)(F)F)c1C(=O)O	1-Methyl-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid	1-Methyl-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid;1198436-63-3;2-methyl-4-(trifluoromethyl)pyrazole-3-carboxylic acid;SCHEMBL1431345;MFCD20660478;AKOS022667841;EN300-302148;1-Methyl-4-(trifluoromethyl)-1H-pyrazole-5-carboxylicacid	194.030312	1.02768	negative	enammol	pluskal_enammol_5002_D21_id
BNIMNWBBWQHMIM-UHFFFAOYSA-N	BNIMNWBBWQHMIM	Cn1nccc1CCC(=O)O	Cn1nccc1CCC(=O)O	3-(1-methyl-1H-pyrazol-5-yl)propanoic acid	3-(1-methyl-1H-pyrazol-5-yl)propanoic acid;796845-50-6;3-(2-Methyl-2H-pyrazol-3-yl)-propionic acid;3-(2-methylpyrazol-3-yl)propanoic acid;MFCD06808507;SCHEMBL6133307;BNIMNWBBWQHMIM-UHFFFAOYSA-N;BBL100238;STK347036;AKOS000302368;3-(2-methylpyrazol-3-yl)propionic acid;MS-20689;3-(1-methyl-1H-pyrazol-5-yl)propanoicacid;CS-0058342;EN300-92662;Z1198171512	154.074228	0.3825900000000001	positive	enammol	pluskal_enammol_5002_D21_id
DXTRNHVUIUBASS-UHFFFAOYSA-N	DXTRNHVUIUBASS	O=C(O)CC1=NN(c2cc(Cl)ccc2)C(=O)C1	O=C(O)CC1=NN(c2cc(Cl)ccc2)C(=O)C1	1094331-77-7	1094331-77-7;2-[1-(3-chlorophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetic acid;2-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]acetic acid;AKOS009289466;EN300-136660;Z381006230;2-[1-(3-chlorophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]aceticacid	252.03017	1.52679	both	enammol	pluskal_enammol_5002_D21_id
QZSWMTLFMZCAKU-UHFFFAOYSA-N	QZSWMTLFMZCAKU	CN(C)S(=O)(=O)c1ccccc1C(=O)O	CN(C)S(=O)(=O)c1ccccc1C(=O)O	2-(dimethylsulfamoyl)benzoic acid	2-(dimethylsulfamoyl)benzoic acid;22185-11-1;2-(N,N-Dimethylsulfamoyl)benzoic acid;NSC154641;SCHEMBL5515234;DTXSID10302845;MFCD09813497;2-(N,N-Dimethylsulfamoyl)benzoicacid;AKOS000165114;NSC-154641;SB79631;2-[(Dimethylamino)sulfonyl]benzoic acid;BS-16055;CS-0161606;D83754;EN300-223305	229.040879	0.4723800000000002	both	enammol	pluskal_enammol_5002_D21_id
WZWIHKVNALDKET-UHFFFAOYSA-N	WZWIHKVNALDKET	Cc1c(C(=O)O)cc2c(C)nn(C)c2n1	Cc1c(C(=O)O)cc2c(C)nn(C)c2n1	1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid	1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;57411-73-1;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;AKOS009202781;CS-0246561;EN300-33310;Z339391774;1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	205.085127	0.69079	positive	enammol	pluskal_enammol_5002_D21_id
HQGUVOLCHIIKTD-UHFFFAOYSA-N	HQGUVOLCHIIKTD	CC(C)(C)n1cc(CC(=O)O)cn1	CC(C)(C)n1cc(CC(=O)O)cn1	1784925-12-7	1784925-12-7;2-(1-(TERT-BUTYL)-1H-PYRAZOL-4-YL)ACETIC ACID;2-(1-tert-butylpyrazol-4-yl)acetic acid;EN300-1139504;2-(1-TERT-BUTYL-1H-PYRAZOL-4-YL)ACETIC ACID;2-(1-(TERT-BUTYL)-1H-PYRAZOL-4-YL)ACETICACID;Z1999524087	182.105528	1.21049	positive	enammol	pluskal_enammol_5002_D22_id
BTXIKPBSGDQSNX-UHFFFAOYSA-N	BTXIKPBSGDQSNX	CCN1CCN(c2c(F)cc(C(=O)O)cc2)CC1	CCN1CCN(c2c(F)cc(C(=O)O)cc2)CC1	4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid	"4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid;1021144-27-3;AKOS000260609;CS-0345318;EN300-56905;4-(4-ethylpiperazin-1-yl)-3-fluorobenzoicacid;Z335441394;4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid hydrochloride;1306604-53-4;""4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid;hydrochloride"";CS-0261027;EN300-76734;4-(4-ethylpiperazin-1-yl)-3-fluorobenzoicacidhydrochloride"	252.127406	1.23048	positive	enammol	pluskal_enammol_5002_D22_id
URFAHOJJROCHKD-UHFFFAOYSA-N	URFAHOJJROCHKD	O=C(O)Cc1cc(C(F)(F)F)n[nH]1	O=C(O)Cc1cc(C(F)(F)F)n[nH]1	1374032-37-7	1374032-37-7;2-(5-(Trifluoromethyl)-1H-pyrazol-3-yl)acetic acid;2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]acetic acid;2-(3-(Trifluoromethyl)-1H-pyrazol-5-yl)acetic acid;starbld0028547;CS-0080515;2-(3-trifluoromethylpyrazol-5-yl)acetic acid;D74218;EN300-224751	194.030312	0.94618	negative	enammol	pluskal_enammol_5002_D22_id
OHTWNHRAUQJEQT-UHFFFAOYSA-N	OHTWNHRAUQJEQT	NC1(C(=O)O)CCCCc2ccccc21	NC1(C(=O)O)CCCCc2ccccc21	5-Amino-6,7,8,9-tetrahydro-5H-benzocycloheptene-5-carboxylic acid	"5-Amino-6,7,8,9-tetrahydro-5H-benzocycloheptene-5-carboxylic acid;889941-69-9;5-Amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid;5-amino-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid;365526-91-6;MFCD07776184;AKOS000176384;AKOS022473781;BS-12224;CS-0288234;EN300-146108;5-Amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylicacid;5-Amino-6,7,8,9-tetrahydro-5H-benzocycloheptene-5-carboxylic acid, AldrichCPR;5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid hydrochloride;1311315-29-3;""5-amino-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid;hydrochloride"";EN300-76744;Z1276446908;5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylicacidhydrochloride"	205.110279	1.5421799999999994	positive	enammol	pluskal_enammol_5002_D22_id
YRSHZNLCUKGOMF-UHFFFAOYSA-N	YRSHZNLCUKGOMF	O=C(O)CCn1ncc(=O)c2ccccc21	O=C(O)CCn1ncc(=O)c2ccccc21	3-(4-oxocinnolin-1(4H)-yl)propanoic acid	3-(4-oxocinnolin-1(4H)-yl)propanoic acid;4320-73-4;3-(4-oxocinnolin-1-yl)propanoic Acid;3-(4-oxo-1,4-dihydrocinnolin-1-yl)propanoic acid;3-(4-OXOCINNOLIN-1(4H)-YL)PROPANOICACID;DTXSID20427932;HMS1781E08;4-Oxo-1(4H)-cinnolinepropanoic acid;AKOS000118148;CS-0235179;EN300-15365;AB00743857-01;Z135257368	218.069142	1.3426699999999998	both	enammol	pluskal_enammol_5002_D22_id
YNAUYYVOWXZNPQ-UHFFFAOYSA-N	YNAUYYVOWXZNPQ	COc1c(F)c(C(=O)O)ncc1	COc1c(F)c(C(=O)O)ncc1	3-fluoro-4-methoxypyridine-2-carboxylic acid	3-fluoro-4-methoxypyridine-2-carboxylic acid;1256810-60-2;3-Fluoro-4-methoxypicolinic acid;MFCD18257407;AKOS023832557;BS-15084;3-fluoro-4-methoxypyridine-2-carboxylicacid;CS-0130940;D80860;EN300-256400	171.033171	0.4103799999999999	positive	enammol	pluskal_enammol_5002_D22_id
ZYUAOEFMKIYOPZ-UHFFFAOYSA-N	ZYUAOEFMKIYOPZ	CN(C)S(=O)(=O)c1cccc(C(=O)O)c1	CN(C)S(=O)(=O)c1cccc(C(=O)O)c1	7326-73-0	"7326-73-0;3-(N,N-Dimethylsulfamoyl)benzoic acid;3-(dimethylsulfamoyl)benzoic Acid;3-Dimethylsulfamoyl-benzoic acid;3-Dimethylsulfamoylbenzoic acid;3-[(Dimethylamino)sulfonyl]benzenecarboxylic acid;3-(Dimethylsulphamoyl)benzoic acid;3-[(dimethylamino)sulfonyl]benzoic acid;MFCD02708231;Benzoic acid, 3-[(dimethylamino)sulfonyl]-;Oprea1_119017;SCHEMBL35185;DTXSID20407259;ZYUAOEFMKIYOPZ-UHFFFAOYSA-N;HMS1605C10;3-(dimethylsulfamoyl)-benzoic acid;TERT-BUTYL5-HYDROXYNICOTINATE;BBL029757;STK982292;3-(N,N-Dimethylsulfamoyl)benzoicacid;AKOS000114647;LB-0714;SY081687;BB 0237866;CS-0151273;FT-0681180;EN300-00294;C76336;A866119;J-510913;Z53038369;""3-diMethylsulfaMoyl-benzoicacid;3-(N,N-Dimethylsulfamoyl)benzoic acid"""	229.040879	0.4723799999999999	negative	enammol	pluskal_enammol_5002_D22_id
JYSWEDYPQJOEPO-UHFFFAOYSA-N	JYSWEDYPQJOEPO	Cc1nn(CC(=O)O)c(C)c1	Cc1nn(CC(=O)O)c(C)c1	16034-49-4	"16034-49-4;(3,5-Dimethyl-pyrazol-1-yl)-acetic acid;2-(3,5-Dimethyl-1H-Pyrazol-1-Yl)Acetic Acid;(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid;1h-pyrazole-1-acetic acid, 3,5-dimethyl-;2-(3,5-dimethylpyrazol-1-yl)acetic acid;(3,5-dimethylpyrazol-1-yl)acetic acid;MFCD00297249;3,5-DIMETHYL-1H-PYRAZOLE-1-ACETIC ACID;(3,5-dimethyl-pyrazol-1-yl)acetic acid;(3,5-Dimethyl-1-pyrazolyl)acetic Acid;SMR000013450;ChemDiv2_003161;2-(3,5-dimethyl-1H-pyrazol-1-yl)aceticacid;MLS000032408;SCHEMBL113242;CHEMBL1597790;DTXSID40341409;HMS1377P15;HMS2327I24;AMY12163;BBL007787;STK298871;AKOS000263945;AB05943;FS-1400;SDCCGMLS-0008211.P002;AC-28845;SY014173;BB 0218169;CS-0067888;EU-0093568;FT-0648415;(3,5-dimethyl-1h-pyrazol-1-yl)-acetic acid;EN300-23501;(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid #;Acetic acid, 2-(3,5-dimethyl-1-pyrazolyl)-;F19980;A810135;SR-01000551343;SR-01000551343-1;W-205859;F0452-6137;Z150864446;""2-(3,5-dimethylpyrazol-1-yl)acetate;(3,5-Dimethyl-1-pyrazolyl)acetic Acid"""	154.074228	0.47512	positive	enammol	pluskal_enammol_5002_D22_id
PXISEHYLCCXPQG-UHFFFAOYSA-N	PXISEHYLCCXPQG	O=C(O)C1COc2c(ccc(O)c2)C1	O=C(O)C1COc2c(ccc(O)c2)C1	7-hydroxychromane-3-carboxylic acid	7-hydroxychromane-3-carboxylic acid;927802-07-1;7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;7-hydroxy-3,4-dihydro-2H-chromene-3-carboxylic acid;7-hydroxychroman-3-carboxylic acid;CMB80207;AKOS000124706;AKOS016042138;7-HYDROXY-3-CHROMANECARBOXYLIC ACID;EN300-27493;7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-carboxylicacid;Z235363157	194.057909	0.0483700000000003	negative	enammol	pluskal_enammol_5002_E3_id
ZJCNNCJYWFIMQY-UHFFFAOYSA-N	ZJCNNCJYWFIMQY	Cc1n[nH]c(C)c1CC(C)C(=O)O	Cc1n[nH]c(C)c1CC(C)C(=O)O	3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoic acid	3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoic acid;1093430-18-2;AKOS003673627;AKOS017504298;EN300-86028;Z1258872448	182.105528	1.12561	positive	enammol	pluskal_enammol_5002_E3_id
FVSORVIZXIZSNY-UHFFFAOYSA-N	FVSORVIZXIZSNY	CC(C)c1ncc(C(=O)O)s1	CC(C)c1ncc(C(=O)O)s1	62657-87-8	62657-87-8;2-isopropylthiazole-5-carboxylic acid;2-(PROPAN-2-YL)-1,3-THIAZOLE-5-CARBOXYLIC ACID;MFCD11208431;2-propan-2-yl-1,3-thiazole-5-carboxylic acid;5-Thiazolecarboxylic acid, 2-(1-methylethyl)-;SCHEMBL1421575;FVSORVIZXIZSNY-UHFFFAOYSA-N;2-isopropylthiazole-5-carboxylicacid;AKOS009332323;AM101050;AS-35322;SY137245;BB 0310229;CS-0454370;EN300-100262;Z385373298	171.0354	1.85528	both	enammol	pluskal_enammol_5002_E3_id
YHTKTBSWVKJNQG-UHFFFAOYSA-N	YHTKTBSWVKJNQG	O=C(O)Cc1csc(-c2ccccc2Cl)n1	O=C(O)Cc1csc(-c2ccccc2Cl)n1	17969-25-4	17969-25-4;[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetic acid;2-(2-(2-Chlorophenyl)thiazol-4-yl)acetic acid;2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetic Acid;4-Thiazoleacetic acid, 2-(2-chlorophenyl)-;MFCD06857878;4-Thiazoleacetic acid,2-(2-chlorophenyl)-;DTXSID70407123;BBL030704;STK716510;AKOS002669774;VS-09986;CS-0448695;FT-0684181;EN300-13643;2-(2-(2-Chlorophenyl)thiazol-4-yl)aceticacid;A881229;J-502719;Z90667807;2-(2-CHLOROPHENYL)-1,3-THIAZOL-4-YL]ACETIC ACID	252.996427	2.655870000000001	positive	enammol	pluskal_enammol_5002_E3_id
VGEBYDKBJHWBGS-UHFFFAOYSA-N	VGEBYDKBJHWBGS	CC(C)n1cc(C(=O)O)cn1	CC(C)n1cc(C(=O)O)cn1	1-Isopropyl-1H-pyrazole-4-carboxylic acid	1-Isopropyl-1H-pyrazole-4-carboxylic acid;436096-96-7;1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1-propan-2-ylpyrazole-4-carboxylic acid;MFCD03701700;1-isopropylpyrazole-4-carboxylic acid;ChemDiv3_006931;SCHEMBL2057002;DTXSID20354830;VGEBYDKBJHWBGS-UHFFFAOYSA-N;HMS1492L01;BBL030073;STK347660;AKOS000309017;AB15811;IDI1_024841;1-ISOPROPYLPYRAZOLE-4-CARBOXYLATE;AS-50452;SY079030;1-isopropyl-1 h-pyrazole-4-carboxylic acid;AM20100140;BB 0253146;CS-0054998;FT-0694375;EN300-92700;P10272;1H-Pyrazole-4-carboxylicacid,1-(1-methylethyl)-;A826377;1-Isopropyl-1H-pyrazole-4-carboxylic acid, AldrichCPR;F2169-0517	154.074228	1.10749	positive	enammol	pluskal_enammol_5002_E3_id
XIRMOGUBQMRKQG-UHFFFAOYSA-N	XIRMOGUBQMRKQG	O=C(O)C1(c2cnccc2)CCCCC1	O=C(O)C1(c2cnccc2)CCCCC1	1-(pyridin-3-yl)cyclohexane-1-carboxylic acid	1-(pyridin-3-yl)cyclohexane-1-carboxylic acid;143619-73-2;1-pyridin-3-ylcyclohexane-1-carboxylic Acid;SCHEMBL17896072;AKOS019087097;1-(pyridin-3-yl)cyclohexane-1-carboxylicacid;EN300-215127;Z1410957296	205.110279	2.31339	positive	enammol	pluskal_enammol_5002_E3_id
BFUVPLKCVZCRES-UHFFFAOYSA-N	BFUVPLKCVZCRES	Cc1cc(-c2ccc(C(=O)O)c(=O)[nH]2)ccc1	Cc1cc(-c2ccc(C(=O)O)c(=O)[nH]2)ccc1	6-(3-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid	6-(3-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid;1049130-41-7;6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;SCHEMBL6197350;STK392515;AKOS000271851;BB 0219166;EN300-41505;2-Oxo-6-(m-tolyl)-1,2-dihydropyridine-3-carboxylicacid;F3379-1054;Z421763868	229.073893	2.4589700000000008	both	enammol	pluskal_enammol_5002_E3_id
UQTYFQPJMSJTOW-UHFFFAOYSA-N	UQTYFQPJMSJTOW	Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1	Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1	1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid	1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid;1211627-27-8;5-Hydroxy-1-(p-tolyl)-1H-pyrazole-3-carboxylic acid;5-Hydroxy-1-(4-methylphenyl)-1h-pyrazole-3-carboxylic acid;CHEMBL5192668;1020253-88-6;2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid;5-Oxo-1-(p-tolyl)-2,5-dihydro-1H-pyrazole-3-carboxylic acid;BDBM50592110;AKOS002391900;CS-0251722;EN300-55872;Z839133752	218.069142	1.77268	both	enammol	pluskal_enammol_5002_E3_id
CUGBBQWDGCXWNB-UHFFFAOYSA-N	CUGBBQWDGCXWNB	CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1	CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1	60875-16-3	60875-16-3;4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid;4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid;4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid;Benzoic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-;4-(3-Methyl-5-oxo-4,5-dihydro-pyrazol-1-yl)-benzoic acid;DTXSID8044963;TimTec1_002931;UNII-I29T029IWB;EINECS 262-509-6;4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzoic acid;1-(4-Carboxylphenyl)-3-methyl-5-pyrazolone;Oprea1_867127;SCHEMBL643536;CHEMBL378534;DTXCID6024963;HMS1542F05;Tox21_301816;BBL001440;CK2185;MFCD00003135;STK059563;AKOS000112839;CCG-237421;CS-W014794;HY-W014078;NCGC00256128-01;AC-18394;AS-45876;BP-12690;CAS-60875-16-3;BB 0221237;FT-0605670;EN300-16242;1-p-carboxyphenyl-3-methyl-2-pyrazolin-5-one;A832935;p-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid;p-(3-Methyl-5-oxo-2-pyrazolin-1-yl)-benzoic acid;W-105225;Q27280282;Z50147717;4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid, >=98%;4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoicacid;4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-benzoic acid;4-(4,5-dihydro-5-oxo-3-methyl-1H-pyrazol-1-yl)-benzoic acid;4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid #	218.069142	1.06208	both	enammol	pluskal_enammol_5002_E4_id
IMCJMKXJTVDBSX-UHFFFAOYSA-N	IMCJMKXJTVDBSX	O=C(O)c1c(C2CC2)n(-c2ccccc2)nn1	O=C(O)c1c(C2CC2)n(-c2ccccc2)nn1	5-cyclopropyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid	5-cyclopropyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid;947271-63-8;5-cyclopropyl-1-phenyltriazole-4-carboxylic acid;SCHEMBL3491869;IMCJMKXJTVDBSX-UHFFFAOYSA-N;AKOS002676576;EN300-61274;Z381398772;5-cyclopropyl-1-phenyl-1H-1,2,3-triazole-4-carboxylicacid	229.085127	1.54347	positive	enammol	pluskal_enammol_5002_E4_id
VFMGOJUUTAPPDA-UHFFFAOYSA-N	VFMGOJUUTAPPDA	CCn1nc(C)cc1C(=O)O	CCn1nc(C)cc1C(=O)O	1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid	1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid;50920-65-5;2-ethyl-5-methylpyrazole-3-carboxylic acid;1-Ethyl-3-methylpyrazole-5-carboxylic acid;2-ethyl-5-methyl-2h-pyrazole-3-carboxylic acid;MFCD00156147;Maybridge1_008579;1H-Pyrazole-5-carboxylic acid, 1-ethyl-3-methyl-;1-ETHYL-3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID;SCHEMBL710008;HMS565N21;DTXSID90372501;VFMGOJUUTAPPDA-UHFFFAOYSA-N;AMY12288;STR05902;BBL010154;CCG-51224;SPB 01840;STK346771;AKOS000441668;FS-1496;HY-22365;SY027472;BB 0219205;CS-0040900;E1228;FT-0607747;EN300-64227;P15301;SR-01000640535-1;1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid, 97%;F8880-0414;Z992722198	154.074228	0.8002	both	enammol	pluskal_enammol_5002_E4_id
TUZRKETZXNMRCF-UHFFFAOYSA-N	TUZRKETZXNMRCF	O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1	O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1	1-(4-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid	1-(4-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid;96449-92-2;1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid;CHEMBL188253;MFCD00084925;Maybridge1_007284;4-Carboxy-1-(4-Chlorobenzyl)Pyrrolidin-2-One;Oprea1_491656;SCHEMBL4740663;HMS562D02;DTXSID00372299;TUZRKETZXNMRCF-UHFFFAOYSA-N;BBL022513;BDBM50154219;STL100231;AKOS000346536;AKOS016045148;BS-4679;BB 0217900;CS-0207312;FT-0605674;EN300-302594;F11096;A845594;F6660-4512;Z274780534;1-(4-Chloro-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(4-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid, AldrichCPR;1-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxylic acid	253.050571	1.71839	both	enammol	pluskal_enammol_5002_E4_id
ARAVVLJBNZKFGX-UHFFFAOYSA-N	ARAVVLJBNZKFGX	CN(C)c1ccc(C2(C(=O)O)CC2)cc1	CN(C)c1ccc(C2(C(=O)O)CC2)cc1	1314660-66-6	1314660-66-6;1-[4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid;AKOS022921506;EN300-223079;1-[4-(dimethylamino)phenyl]cyclopropane-1-carboxylicacid;Z1509738144	205.110279	1.4334799999999996	positive	enammol	pluskal_enammol_5002_E4_id
NPEFMXMRSFIHKN-UHFFFAOYSA-N	NPEFMXMRSFIHKN	O=C(O)CC1COc2ccccc2O1	O=C(O)CC1COc2ccccc2O1	18505-92-5	18505-92-5;2-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-2-yl)acetic acid;2,3-Dihydro-1,4-benzodioxin-2-acetic acid;2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetic acid;CHEMBL236445;2,3-dihydro-1,4-benzodioxin-2-ylacetic acid;MFCD04061755;NSC106875;SCHEMBL4553361;DTXSID801271335;(1,4-benzodioxan-2yl)acetic acid;1,4-benzodioxan-2-yl-acetic acid;BDBM50371168;STK682998;AKOS005597368;NSC-106875;2-(1,4-benzodioxan-2-yl)-acetic acid;NS-01877;SY192861;EN300-90846;W18596;(2,3-Dihydrobenzo[1,4]dioxin-2-yl)acetic acid;A921103;2-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)aceticacid;F2147-1586;Z1198164044	194.057909	0.3762800000000001	negative	enammol	pluskal_enammol_5002_E4_id
NZFMOFBZGOYRGD-UHFFFAOYSA-N	NZFMOFBZGOYRGD	Cc1csc(C(C)C(=O)O)n1	Cc1csc(C(C)C(=O)O)n1	2-(4-methyl-1,3-thiazol-2-yl)propanoic acid	"2-(4-methyl-1,3-thiazol-2-yl)propanoic acid;1500281-91-3;SCHEMBL13151648;2-(4-methyl-1,3-thiazol-2-yl)propanoicacid;EN300-208602;sodium 2-(4-methyl-1,3-thiazol-2-yl)propanoate;1803593-26-1;""sodium;2-(4-methyl-1,3-thiazol-2-yl)propanoate"";SCHEMBL18185685;EN300-207986;sodium2-(4-methyl-1,3-thiazol-2-yl)propanoate;Z2044770094"	171.0354	1.5302	missing	enammol	pluskal_enammol_5002_E4_id
UBOCNRCAXLMAIU-UHFFFAOYSA-N	UBOCNRCAXLMAIU	Cc1nn(C)c(C)c1C(C)C(=O)O	Cc1nn(C)c(C)c1C(C)C(=O)O	2-(trimethyl-1H-pyrazol-4-yl)propanoic acid	2-(trimethyl-1H-pyrazol-4-yl)propanoic acid;1007460-61-8;2-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid;2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid;AKOS003673132;AKOS017449719;2-(trimethyl-1H-pyrazol-4-yl)propanoicacid;EN300-59983;Z883772678	182.105528	1.06091	positive	enammol	pluskal_enammol_5002_E4_id
FFPWICPYXBDRHM-UHFFFAOYSA-N	FFPWICPYXBDRHM	Cc1nc(CC(=O)O)c(C)s1	Cc1nc(CC(=O)O)c(C)s1	306937-38-2	306937-38-2;2-(2,5-dimethylthiazol-4-yl)acetic acid;2-(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid;(2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid;4-Thiazoleacetic acid, 2,5-dimethyl-;MFCD02677725;Maybridge3_007546;(2,5-dimethyl-thiazol-4-yl)-acetic acid;2-(dimethyl-1,3-thiazol-4-yl)acetic acid;SCHEMBL855931;CHEBI:194722;FFPWICPYXBDRHM-UHFFFAOYSA-N;DTXSID001295878;HMS1452J15;AMY11430;2,5-Dimethyl-4-thiazoleacetic acid;CCG-50649;AKOS005203351;PS-4714;IDI1_018933;SY042815;(2,5-dimethyl-1,3-thiazolyl)acetic acid;CS-0061202;FT-0608407;EN300-110527;F16768;A820567;SR-01000640012-1;Q27459800;Z858037950;2-(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid, AldrichCPR;DZY	171.0354	1.22291	positive	enammol	pluskal_enammol_5002_E5_id
JVDWCSFNPJYXRT-UHFFFAOYSA-N	JVDWCSFNPJYXRT	O=C(O)C1CCCCC1c1cnccc1	O=C(O)C1CCCCC1c1cnccc1	2-(pyridin-3-yl)cyclohexane-1-carboxylic acid	2-(pyridin-3-yl)cyclohexane-1-carboxylic acid;1267351-71-2;AKOS017549130;2-(pyridin-3-yl)cyclohexane-1-carboxylicacid;EN300-266516;2-(pyridin-3-yl)cyclohexane-1-carboxylic acid hydrochloride;1955514-33-6;EN300-301424;2-(pyridin-3-yl)cyclohexane-1-carboxylicacidhydrochloride	205.110279	2.3852900000000004	missing	enammol	pluskal_enammol_5002_E5_id
LORNKCPCLAVENK-UHFFFAOYSA-N	LORNKCPCLAVENK	CC(C)(C(=O)O)c1cnc[nH]1	CC(C)(C(=O)O)c1cnc[nH]1	2-(1H-imidazol-4-yl)-2-methylpropanoic acid	2-(1H-imidazol-4-yl)-2-methylpropanoic acid;731746-84-2;2-(1H-imidazol-5-yl)-2-methylpropanoic acid;5B0NP35LRC;2-(1H-Imidazol-4-yl)-2-methyl-propanoic acid;UNII-5B0NP35LRC;SCHEMBL3531456;AKOS023399494;2-(1H-imidazol-4-yl)-2-methylpropanoicacid;FT-0767311;EN300-129819;alpha,alpha-Dimethyl-1H-imidazole-5-acetic acid;1H-Imidazole-4-acetic acid, alpha,alpha-dimethyl-;1H-Imidazole-5-acetic acid, alpha,alpha-dimethyl-;Z1262520778;.ALPHA.,.ALPHA.-DIMETHYL-1H-IMIDAZOLE-5-ACETIC ACID;1H-IMIDAZOLE-4-ACETIC ACID, .ALPHA.,.ALPHA.-DIMETHYL-;1H-IMIDAZOLE-5-ACETIC ACID, .ALPHA.,.ALPHA.-DIMETHYL-	154.074228	0.71719	positive	enammol	pluskal_enammol_5002_E5_id
HFMQBZLBNDOOFS-UHFFFAOYSA-N	HFMQBZLBNDOOFS	Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1	Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1	1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;63675-00-3;Oprea1_379967;Oprea1_397581;3-Pyrrolidinecarboxylic acid, 1-(5-chloro-2-methylphenyl)-5-oxo-;BBL015731;MFCD00741863;STK895661;1-(5-CHLORO-2-METHYLPHENYL)-5-OXO-3-PYRROLIDINECARBOXYLIC ACID;AKOS000126110;AKOS016045081;BS-11092;CS-0261111;EN300-77152;Z316325562;1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylicacid;1-(5-Chloro-2-methylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR	253.050571	1.6506	both	enammol	pluskal_enammol_5002_E5_id
WJFKWYWCMPJWQD-UHFFFAOYSA-N	WJFKWYWCMPJWQD	O=C(O)c1c(C(F)(F)F)nc2ccccn12	O=C(O)c1c(C(F)(F)F)nc2ccccn12	2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid	2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;73221-19-9;2-(Trifluoromethyl)imidazo(1,2-a)pyridine-3-carboxylic acid;NSC378703;SCHEMBL21816379;DTXSID00321606;WJFKWYWCMPJWQD-UHFFFAOYSA-N;Imidazo[1,2-a]pyridine-3-carboxylic acid, 2-(trifluoromethyl)-;YCA22119;MFCD06496239;AKOS005071562;NSC 378703;NSC-378703;CS-0168089;EN300-192216;9X-0823;SR-01000308111;J-506672;SR-01000308111-1;Z1493055688;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylicacid	230.030312	1.7276699999999998	both	enammol	pluskal_enammol_5002_E5_id
UYGRRTZTDSPSJM-UHFFFAOYSA-N	UYGRRTZTDSPSJM	CCn1nc(C)c(CC(=O)O)c1C	CCn1nc(C)c(CC(=O)O)c1C	(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid	(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid;956935-28-7;2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid;2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetic acid;MFCD08558236;DTXSID901245399;BBL010157;STK346773;AKOS000313484;VS-02343;CS-0257875;EN300-68361;1-Ethyl-3,5-dimethyl-1H-pyrazole-4-acetic acid;2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)aceticacid;Z802540756	182.105528	0.98281	positive	enammol	pluskal_enammol_5002_E5_id
MQSSBVLREFSMDP-UHFFFAOYSA-N	MQSSBVLREFSMDP	O=C(O)c1cc2c(cc1)OCCCO2	O=C(O)c1cc2c(cc1)OCCCO2	20825-89-2	20825-89-2;3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid;3,4-Dihydro-2H-benzo[b][1,4]dioxepine-7-carboxylic acid;2H-1,5-Benzodioxepin-7-carboxylic acid, 3,4-dihydro-;3,4-dihydro-2h-1,5-benzodioxepin-7-carboxylic acid;MFCD00276310;SDCCGMLS-0065973.P001;Oprea1_108575;MLS000773889;SCHEMBL3064183;CHEMBL1904869;DTXSID60380032;MQSSBVLREFSMDP-UHFFFAOYSA-N;HMS1719M02;HMS2764I05;BBL025665;STL302606;AKOS000111883;SMR000364650;VS-08043;CS-0109439;FT-0614313;EN300-12456;D76862;W-206563;2H-1,5-Benzodioxepin-7-carboxylicacid,3,4-dihydro-;Z89283364;3,4-Dihydro-2H-benzo[b][1,4]dioxepine-7-carboxylicacid	194.057909	0.56657	missing	enammol	pluskal_enammol_5002_E5_id
QXSQBIQWTUTARS-UHFFFAOYSA-N	QXSQBIQWTUTARS	O=C(O)CC1=NN(c2ccccc2)C(=O)C1	O=C(O)CC1=NN(c2ccccc2)C(=O)C1	23582-65-2	23582-65-2;1H-Pyrazole-3-acetic acid, 4,5-dihydro-5-oxo-1-phenyl-;2-(5-OXO-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)ACETIC ACID;Oprea1_174488;SCHEMBL6642323;(5-Oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)acetic acid;DTXSID40618421	218.069142	0.8733900000000001	both	enammol	pluskal_enammol_5002_E5_id
AZZCLQRJWLKGDA-UHFFFAOYSA-N	AZZCLQRJWLKGDA	O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1	O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1	5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid	5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;438227-80-6;5-Cyclopropyl-7-difluoromethyl-pyrazolo[1,5-a]-pyrimidine-3-carboxylic acid;MFCD03075058;AZZCLQRJWLKGDA-UHFFFAOYSA-N;MLS000067319;CHEMBL1587926;HMS1696C11;HMS2480L22;HMS3468H20;BBL039742;STK349255;5-Cyclopropyl-7-difluoromethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;AKOS000305978;FS-6034;SB85533;SMR000124816;BB 0260481;CS-0080334;EN300-83639;D74135;AK-968/41171391;Z275130868;5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylicacid;5-Cyclopropyl-7-difluoromethyl-pyrazolo[1,5- a ]pyrimidine-3-carboxylic acid;5-Cyclopropyl-7-difluoromethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, AldrichCPR	253.066283	1.86416	positive	enammol	pluskal_enammol_5002_E6_id
KECBFKQVKNASAO-UHFFFAOYSA-N	KECBFKQVKNASAO	O=C(O)C1CCCc2c1ncs2	O=C(O)C1CCCc2c1ncs2	933704-26-8	933704-26-8;4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;4,5,6,7-Tetrahydrobenzo[d]thiazole-4-carboxylic acid;starbld0011498;EN300-358967;Z1649764913	183.0354	1.53818	positive	enammol	pluskal_enammol_5002_E6_id
CEMRUUXIKYWBGD-UHFFFAOYSA-N	CEMRUUXIKYWBGD	CN(C)C(=O)c1nc(C(=O)O)ccc1	CN(C)C(=O)c1nc(C(=O)O)ccc1	6-(dimethylcarbamoyl)pyridine-2-carboxylic acid	6-(dimethylcarbamoyl)pyridine-2-carboxylic acid;1154973-72-4;SCHEMBL17713102;AKOS009590919;CS-0231005;6-(dimethylcarbamoyl)pyridine-2-carboxylicacid;EN300-106563	194.069142	0.3721799999999997	positive	enammol	pluskal_enammol_5002_E6_id
UPZNECUMVLUHKW-UHFFFAOYSA-N	UPZNECUMVLUHKW	CC(CC(=O)O)N1CCc2ccccc21	CC(CC(=O)O)N1CCc2ccccc21	3-(2,3-dihydro-1H-indol-1-yl)butanoic acid	3-(2,3-dihydro-1H-indol-1-yl)butanoic acid;1154981-64-2;3-(2,3-dihydroindol-1-yl)butanoic acid;AKOS009568817;3-(2,3-dihydro-1H-indol-1-yl)butanoicacid;EN300-260068;Z431539404	205.110279	1.47698	positive	enammol	pluskal_enammol_5002_E6_id
DMGJEACTEOFQPI-UHFFFAOYSA-N	DMGJEACTEOFQPI	CCn1nc(C(=O)O)cc1C	CCn1nc(C(=O)O)cc1C	1-ethyl-5-methyl-1H-pyrazole-3-carboxylic acid	1-ethyl-5-methyl-1H-pyrazole-3-carboxylic acid;50920-46-2;1-ethyl-5-methylpyrazole-3-carboxylic acid;MFCD08445953;SCHEMBL2360638;DTXSID10585893;DMGJEACTEOFQPI-UHFFFAOYSA-N;AMY32855;BBL031015;STK346770;AKOS000301681;FS-2077;s10907;SY038490;1-Ethyl-5-methyl-pyrazole-3-carboxylic acid;CS-0041556;FT-0678801;EN300-92763;1-ethyl-5-methyl-1H-pyrazole-3-carboxylicacid;A871409;Z1198178327	154.074228	0.8002	positive	enammol	pluskal_enammol_5002_E6_id
NIRPYXSTQBPOLJ-UHFFFAOYSA-N	NIRPYXSTQBPOLJ	Cc1nc2ccccc2c(=O)n1CC(=O)O	Cc1nc2ccccc2c(=O)n1CC(=O)O	50844-81-0	"50844-81-0;(2-Methyl-4-oxo-4H-quinazolin-3-yl)-acetic acid;2-(2-methyl-4-oxoquinazolin-3(4H)-yl)acetic acid;2-(2-methyl-4-oxoquinazolin-3-yl)acetic acid;(2-methyl-4-oxoquinazolin-3(4H)-yl)acetic acid;NSC625330;2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid;(2-Methyl-4-oxo-3(4H)-quinazolinyl)acetic acid;MFCD00197325;Oprea1_154500;CHEMBL1991471;DTXSID90876291;NIRPYXSTQBPOLJ-UHFFFAOYSA-N;BBL000105;STK064086;AKOS001146751;NSC-625330;NCI60_007809;VS-00447;BB 0219936;EN300-31267;2-(2-methyl-4-oxo-quinazolin-3-yl)acetic acid;4-OXO-3-QUINAZOLINEACETIC ACID,2-METHYL;2-(2-methyl-4-oxoquinazolin-3(4H)-yl)aceticacid;SR-01000459323;SR-01000459323-1;F1967-0703;Z118438236;2-[2-METHYL-4-OXO-3(4H)-QUINAZOLINYL]ACETIC ACID;2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid hydrochloride;1803581-72-7;""2-(2-methyl-4-oxoquinazolin-3-yl)acetic acid;hydrochloride"";EN300-197134;2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)aceticacidhydrochloride"	218.069142	1.2062799999999998	both	enammol	pluskal_enammol_5002_E6_id
VVEIGFCSKPLKGZ-UHFFFAOYSA-N	VVEIGFCSKPLKGZ	Cc1nc(C)c(CC(=O)O)s1	Cc1nc(C)c(CC(=O)O)s1	34272-65-6	"34272-65-6;(2,4-Dimethyl-thiazol-5-yl)-acetic acid;2-(2,4-Dimethylthiazol-5-yl)acetic acid;(2,4-dimethyl-1,3-thiazol-5-yl)acetic acid;2-(2,4-dimethyl-1,3-thiazol-5-yl)acetic acid;2-(DIMETHYL-1,3-THIAZOL-5-YL)ACETIC ACID;5-Thiazoleacetic acid, 2,4-dimethyl-;2,4-dimethylthiazole-5-acetic acid;2,4-Dimethyl-5-thiazoleacetic acid;BRN 0135369;4-27-00-04024 (Beilstein Handbook Reference);SCHEMBL873381;DTXSID70187837;MFCD01681584;AKOS000271178;AB09737;SS-4578;2-(2,4-Dimethylthiazol-5-yl)aceticacid;AM803733;(2,4-DIMETHylthiaZOL-5-YL)acetic acid;2,4-DIMEHTYL-5-THIAZOLEACETIC ACID;BB 0220501;CS-0052234;FT-0762652;VU0509238-1;EN300-236130;A822148;AF-399/25053009;F3099-7071;2-(2,4-dimethyl-1,3-thiazol-5-yl)acetic acid hydrochloride;2093851-37-5;2-(Dimethyl-1,3-thiazol-5-yl)acetic acid hydrochloride;""2-(2,4-dimethyl-1,3-thiazol-5-yl)acetic acid;hydrochloride"";EN300-384055;2-(Dimethyl-1,3-thiazol-5-yl)aceticacidhydrochloride;Z2803733198"	171.0354	1.22291	positive	enammol	pluskal_enammol_5002_E6_id
LSCPGFRSWFYTPL-UHFFFAOYSA-N	LSCPGFRSWFYTPL	O=C(O)c1cccn2cc(C(F)(F)F)nc12	O=C(O)c1cccn2cc(C(F)(F)F)nc12	2-(Trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid	2-(Trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid;73221-20-2;2-(Trifluoromethyl)imidazo-[1,2-a]pyridine-8-carboxylic acid;SCHEMBL3265976;DTXSID00718259;AMY29041;MFCD11976231;AKOS015920147;FS-3205;CS-0097974;EN300-301973;A866124;2-Trifluoromethyl-imidazo[1,2-alpha]pyridine-8-carboxylic Acid	230.030312	1.7276699999999998	both	enammol	pluskal_enammol_5002_E6_id
ZQKMWRGUSKTUKM-UHFFFAOYSA-N	ZQKMWRGUSKTUKM	O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1	O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1	497163-88-9	497163-88-9;1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid;1-(4-fluorobenzoyl)-4-hydroxy-2-pyrrolidinecarboxylic acid;1-(4-Fluorobenzoyl)-4-hydroxy-2-pyrrolidine-carboxylic acid;Oprea1_488208;SCHEMBL4894931;DTXSID60379027;XUA16388;MFCD00202775;AKOS000128867;AKOS016037672;NCGC00189418-01;CS-0216855;EN300-62640;3H-962;Z239132264	253.075036	0.4309900000000002	both	enammol	pluskal_enammol_5002_E7_id
XXVIWRVYQXMKFZ-UHFFFAOYSA-N	XXVIWRVYQXMKFZ	O=C(O)C1NCCc2c1ccs2	O=C(O)C1NCCc2c1ccs2	77307-66-5	"77307-66-5;4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid;4,5,6,7-Tetrahydro-thieno[3,2-c]pyridine-4-carboxylic acid;4H,5H,6H,7H-thieno[3,2-c]pyridine-4-carboxylic acid;SCHEMBL9207161;DTXSID60506856;CDA30766;AKOS009158259;SB38699;EN300-57253;F2147-1134;4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylicacid;4H,5H,6H,7H-thieno[3,2-c]pyridine-4-carboxylic acid hydrochloride;1251924-21-6;""4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid;hydrochloride"";SCHEMBL10489402;BAC92421;AKOS026743021;CS-0263728;EN300-89328;Z979420372;4H,5H,6H,7H-thieno[3,2-c]pyridine-4-carboxylicacidhydrochloride"	183.0354	0.91008	positive	enammol	pluskal_enammol_5002_E7_id
CRGOOXFMADQIBM-UHFFFAOYSA-N	CRGOOXFMADQIBM	CN(CC(=O)O)S(=O)(=O)c1cnccc1	CN(CC(=O)O)S(=O)(=O)c1cnccc1	2-(N-methylpyridine-3-sulfonamido)acetic acid	2-(N-methylpyridine-3-sulfonamido)acetic acid;1017029-42-3;[methyl(pyridin-3-ylsulfonyl)amino]acetic acid;2-[methyl(pyridin-3-ylsulfonyl)amino]acetic acid;AKOS000182107;2-(N-methylpyridine-3-sulfonamido)aceticacid;EN300-39181;Z300085494	230.036128	-0.3213099999999997	both	enammol	pluskal_enammol_5002_E7_id
GWPNKBDXQBLJKJ-UHFFFAOYSA-N	GWPNKBDXQBLJKJ	CC(C)c1c(C(=O)O)ncs1	CC(C)c1c(C(=O)O)ncs1	5-Isopropylthiazole-4-carboxylic acid	5-Isopropylthiazole-4-carboxylic acid;864437-41-2;5-propan-2-yl-1,3-thiazole-4-carboxylic acid;5-(propan-2-yl)-1,3-thiazole-4-carboxylic acid;SCHEMBL1432167;GWPNKBDXQBLJKJ-UHFFFAOYSA-N;DTXSID701262460;5-Isopropylthiazole-4-carboxylicacid;AKOS022188600;5-(1-Methylethyl)-4-thiazolecarboxylic acid;5-isopropyl-1,3-thiazole-4-carboxylic acid;CS-0456607;FT-0770331;EN300-211411;5-(1-Methylethyl)-1,3-thiazole-4-carboxylic acid;Z1262527829	171.0354	1.85528	positive	enammol	pluskal_enammol_5002_E7_id
PPFKNQWVFHTYMV-UHFFFAOYSA-N	PPFKNQWVFHTYMV	Cn1ccc(CCC(=O)O)n1	Cn1ccc(CCC(=O)O)n1	3-(1-methyl-1H-pyrazol-3-yl)propanoic acid	3-(1-methyl-1H-pyrazol-3-yl)propanoic acid;1006440-24-9;3-(1-methylpyrazol-3-yl)propanoic acid;MFCD06808504;SCHEMBL2629336;BBL100237;STK347035;AKOS000312746;MS-20010;3-(1-methyl-1H-pyrazol-3-yl)propanoicacid;CS-0264436;EN300-92790;F78173	154.074228	0.3825899999999999	positive	enammol	pluskal_enammol_5002_E7_id
OTPJNPVATTYIGV-UHFFFAOYSA-N	OTPJNPVATTYIGV	Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1	Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1	4-hydroxy-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid	4-hydroxy-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid;1152604-35-7;4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylic acid;CWB60435;AKOS008122020;CS-0251230;EN300-54056;Z381006250;4-hydroxy-1-(4-methylphenyl)-1H-pyrazole-3-carboxylicacid	218.069142	0.8226799999999999	both	enammol	pluskal_enammol_5002_E7_id
XORGFPVZKXBBJZ-UHFFFAOYSA-N	XORGFPVZKXBBJZ	O=C(O)C1CNCC(c2ccccc2)C1	O=C(O)C1CNCC(c2ccccc2)C1	5-phenylpiperidine-3-carboxylic acid	"5-phenylpiperidine-3-carboxylic acid;1421604-85-4;SCHEMBL4008398;5-phenylpiperidine-3-carboxylicacid;AKOS023669161;CS-0291584;EN300-106440;5-phenylpiperidine-3-carboxylic acid hydrochloride;1909308-47-9;""5-phenylpiperidine-3-carboxylic acid;hydrochloride"";5-phenylpiperidine-3-carboxylicacidhydrochloride;EN300-248404"	205.110279	1.4095899999999997	positive	enammol	pluskal_enammol_5002_E7_id
KZKUSODPOMRZBK-UHFFFAOYSA-N	KZKUSODPOMRZBK	O=C(O)C1CC(c2cc(F)ccc2)C1	O=C(O)C1CC(c2cc(F)ccc2)C1	3-(3-fluorophenyl)cyclobutane-1-carboxylic acid	3-(3-fluorophenyl)cyclobutane-1-carboxylic acid;1235439-81-2;3-(3-Fluorophenyl)cyclobutanecarboxylic acid;SCHEMBL23525814;DTXSID701245200;AKOS023364526;3-(3-Fluorophenyl)cyclobutanecarboxylicacid;CS-0252949;EN300-62087;Cyclobutanecarboxylic acid, 3-(3-fluorophenyl)-;Z979420104	194.074308	2.34919	missing	enammol	pluskal_enammol_5002_E7_id
XWHHYOYVRVGJJY-UHFFFAOYSA-N	XWHHYOYVRVGJJY	NC(Cc1ccc(F)cc1)C(=O)O	NC(Cc1ccc(F)cc1)C(=O)O	51-65-0	51-65-0;4-FLUORO-DL-PHENYLALANINE;4-Fluorophenylalanine;p-fluorophenylalanine;2-amino-3-(4-fluorophenyl)propanoic acid;p-Fluoro-dl-phenylalanine;Alnasid;dl-4-Fluorophenylalanine;DL-p-Fluorophenylalanine;D,L-Fluorophenylalanine;DL-3-(4-Fluorophenyl)alanine;D,L-p-Fluorophenylalanine;60-17-3;DL-Phenylalanine, 4-fluoro-;4-Fluoro-dl-para-phenylalanine;CCRIS 4819;Phenylalanine, 4-fluoro-;EINECS 200-113-7;EINECS 200-459-9;MFCD00002600;NSC 71433;Alanine, 3-(p-fluorophenyl)-;DTXSID3025332;UNII-42T8578M1E;CHEBI:84060;HSDB 7748;4-Fluoro-DL-.beta.-phenylalanine;Alanine, 3-(p-fluorophenyl)-, dl-;NSC-71433;42T8578M1E;l-4-fluorophe;h-dl-phe(4-f)-oh;MFCD00063063;MFCD00063064;DL-p-phenylalanine;4-fluorphenylalanin;DL-Fluorophenylalanine;h-p-fluoro-dl-phe-oh;Spectrum_001970;2-Amino-3-(4-fluorophenyl)propanoicacid;4-Fluorophenylalanine #;D-4-FLUOROPHE;Spectrum2_000902;Spectrum3_001878;Spectrum4_001253;Spectrum5_000766;dl-(4-Fluorophenyl)alanine;H-D-PHE(P-F)-OH;SCHEMBL44070;BSPBio_003356;H-P-FLUORO-D-PHE-OH;KBioGR_001806;KBioSS_002534;DL-3-(4-fluorphenyl)alanin;DivK1c_000957;L-3-(4-Fluorophenyl)alanine;SPBio_000744;DTXCID805332;dl-.beta.-p-Fluorophenylalanine;CHEMBL3185250;HMS502P19;KBio1_000957;KBio2_002526;KBio2_005094;KBio2_007662;KBio3_002858;NINDS_000957;P-FLUOROPHENYLALANINE, DL-;4-FLUOROPHENYLALANINE, DL-;BCP11609;NSC71433;P-FLUOROPHENYLALANINE [HSDB];Tox21_202890;CCG-39903;STK410968;AKOS000196918;AKOS016050376;AB00239;AB02498;AC-9899;CS-W017056;HY-W016340;LS-1316;CAS-51-65-0;IDI1_000957;PHENYLALANINE, 4-FLUORO-, DL-;3-(P-FLUOROPHENYL)ALANINE, DL-;4-FLUOROPHENYLALANINE, (+/-)-;NCGC00015435-02;NCGC00015435-04;NCGC00260436-01;AS-13556;LS-16116;SY009526;SY030990;SY044822;2-Amino-3-(4-fluorophenyl)propionic Acid;AM20060835;F0106;FT-0600672;FT-0613669;FT-0613670;EN300-61659;AB00052275-04;W-105874;BRD-A12490356-001-03-0;Q27105098;Z57969728;(R)-2-AMINO-3-(4-FLUORO-PHENYL)-PROPIONIC ACID;2-ETHYLIDENE-1,5-DIMETHYL-3,3-DIPHENYLPYRROLIDINEPERCHLORATESALT;7-Amino-3-vinyl-3-cephem-4-carboxylicaciddiphenylmethylestermonohydrochloride	183.069557	0.72539	positive	enammol	pluskal_enammol_5002_E8_id
NHNFWACSJQAMDR-UHFFFAOYSA-N	NHNFWACSJQAMDR	O=C(O)C1(c2cc(C(F)(F)F)ccc2)CC1	O=C(O)C1(c2cc(C(F)(F)F)ccc2)CC1	104173-41-3	104173-41-3;1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-(Trifluoromethyl)phenyl]cyclopropanecarboxylic acid;MFCD07374444;1-(3-(trifluoromethyl)phenyl)cyclopropanecarboxylic acid;1-(3-(trifluoromethyl)phenyl)cyclopropane-1-carboxylic acid;NHNFWACSJQAMDR-UHFFFAOYSA-N;SCHEMBL696251;1-[3-(Trifluoromethyl)phenyl]-cyclopropanecarboxylic acid;DTXSID80547281;AKOS000265635;AB39480;SY083353;TS-03277;CS-0440405;EN300-66686;E10045;1-(3-Trifluoromethylphenyl)-1-carboxycyclopropane;1-(3-(trifluoromethyl)phenyl)cyclopropanecarboxylicacid;Z361883668	230.055464	2.712180000000001	negative	enammol	pluskal_enammol_5002_E8_id
HHTFVMCJEPXTAQ-UHFFFAOYSA-N	HHTFVMCJEPXTAQ	CCOc1c(C(=O)O)nc(C)o1	CCOc1c(C(=O)O)nc(C)o1	5-Ethoxy-2-methyloxazole-4-carboxylic acid	5-Ethoxy-2-methyloxazole-4-carboxylic acid;3357-56-0;5-ethoxy-2-methyl-1,3-oxazole-4-carboxylic acid;5-ETHOXY-2-METHYLOXAZOLE-4-CARBOXYLICACID;SCHEMBL2202683;DTXSID80483110;STL217064;AKOS002337732;AB54837;AT18668;CS-0436712;EN300-149246;Z1033323528	171.053158	0.5080899999999999	positive	enammol	pluskal_enammol_5002_E8_id
RZFSNMBESKENTH-UHFFFAOYSA-N	RZFSNMBESKENTH	Cc1cc(C(=O)O)c(N2CCCC2)cc1	Cc1cc(C(=O)O)c(N2CCCC2)cc1	5-methyl-2-(pyrrolidin-1-yl)benzoic acid	5-methyl-2-(pyrrolidin-1-yl)benzoic acid;689142-42-5;5-methyl-2-pyrrolidin-1-ylbenzoic acid;SCHEMBL6643354;MFCD16783219;AKOS008152638;5-methyl-2-(pyrrolidin-1-yl)benzoicacid;EN300-79602;Z992340278	205.110279	1.80339	positive	enammol	pluskal_enammol_5002_E8_id
AMEGJBZWDKOWDQ-UHFFFAOYSA-N	AMEGJBZWDKOWDQ	O=C(O)CCn1cnc2ccccc2c1=O	O=C(O)CCn1cnc2ccccc2c1=O	25818-88-6	25818-88-6;3-(4-oxoquinazolin-3(4H)-yl)propanoic acid;3-(4-Oxo-4H-quinazolin-3-yl)-propionic acid;3-(4-oxoquinazolin-3-yl)propanoic acid;MLS000068037;3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid;MFCD03131295;SMR000012124;3-(4-oxo-3(4H)-quinazolinyl)propanoic acid;Opera_ID_1707;Cambridge id 6917839;CHEMBL1400834;DTXSID70349514;AMEGJBZWDKOWDQ-UHFFFAOYSA-N;HMS1696G11;HMS2189C22;BBL012547;STK132449;AKOS000112033;VS-03383;BB 0255198;CS-0215374;FT-0677364;3-(4-oxo-4h-quinazolin-3-yl)propanoic acid;EN300-24077;AE-641/11457180;SR-01000325016;SR-01000325016-1;F1962-0017;Z168879920;3-(4-oxoquinazolin-3(4H)-yl)propanoic acid, AldrichCPR	218.069142	1.34267	both	enammol	pluskal_enammol_5002_E8_id
YCBQRGIGGSLCNZ-UHFFFAOYSA-N	YCBQRGIGGSLCNZ	Cc1nccn1-c1nc2ccccc2c(C(=O)O)c1	Cc1nccn1-c1nc2ccccc2c(C(=O)O)c1	2-(2-methyl-1H-imidazol-1-yl)quinoline-4-carboxylic acid	2-(2-methyl-1H-imidazol-1-yl)quinoline-4-carboxylic acid;1097017-32-7;2-(2-methylimidazol-1-yl)quinoline-4-carboxylic acid;AKOS009323318;EN300-59441;Z382817344;2-(2-methyl-1H-imidazol-1-yl)quinoline-4-carboxylicacid	253.085127	1.6992699999999998	both	enammol	pluskal_enammol_5002_E8_id
RAVRFCWUMKSDAN-UHFFFAOYSA-N	RAVRFCWUMKSDAN	CC(C(=O)O)c1cn(C)nc1	CC(C(=O)O)c1cn(C)nc1	2-(1-methyl-1H-pyrazol-4-yl)propanoic acid	2-(1-methyl-1H-pyrazol-4-yl)propanoic acid;1248781-46-5;2-(1-methylpyrazol-4-yl)propanoic acid;AKOS011066355;2-(1-methyl-1H-pyrazol-4-yl)propanoicacid;EN300-101202;Z871790324	154.074228	0.5534899999999998	positive	enammol	pluskal_enammol_5002_E8_id
JESFUYHNUATMNP-UHFFFAOYSA-N	JESFUYHNUATMNP	O=C(O)C1(Cc2ccc(F)cc2)CC1	O=C(O)C1(Cc2ccc(F)cc2)CC1	139229-60-0	139229-60-0;1-[(4-Fluorophenyl)methyl]cyclopropane-1-carboxylic acid;1-(4-Fluorobenzyl)cyclopropanecarboxylic acid;SCHEMBL9314436;JESFUYHNUATMNP-UHFFFAOYSA-N;MFCD11848880;AKOS014312075;AT27271;KS-7860;SB21345;1-(4-Fluorobenzyl)cyclopropanecarboxylicacid;CS-0235663;1-(4-fluorobenzyl)-cyclopropanecarboxylic acid;EN300-159826;1-(4-FLUOROBENZYL)CYCLOPROPANE-1-CARBOXYLIC ACID;Z1251353616	194.074308	2.1782900000000005	missing	enammol	pluskal_enammol_5002_E8_id
SUVDKDZUAMNVGY-UHFFFAOYSA-N	SUVDKDZUAMNVGY	O=C(O)C1(c2ccccc2F)CCC1	O=C(O)C1(c2ccccc2F)CCC1	151157-48-1	151157-48-1;1-(2-Fluorophenyl)cyclobutane-1-carboxylic acid;1-(2-FLUOROPHENYL)CYCLOBUTANECARBOXYLIC ACID;MFCD11037020;1-(2-fluorophenyl)cyclobutanecarboxylicacid;SCHEMBL5637311;DTXSID80627799;BGA15748;AKOS010815208;AB62728;AS-38974;SY042508;CS-0209310;FT-0764483;1-(2-Fluorophenyl)-cyclobutanecarboxylic acid;EN300-207838;A809124;Z825741288	194.074308	2.2772900000000007	missing	enammol	pluskal_enammol_5002_E9_id
REIPZLFZMOQHJT-UHFFFAOYSA-N	REIPZLFZMOQHJT	Cc1c(C(=O)O)c(-c2c(F)cccc2Cl)no1	Cc1c(C(=O)O)c(-c2c(F)cccc2Cl)no1	3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid	"3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid;3919-74-2;3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid;4-isoxazolecarboxylic acid, 3-(2-chloro-6-fluorophenyl)-5-methyl-;MFCD00055659;Fcimic acid;C11H7ClFNO3;Flucloxacillin impurity D;""Flucloxacillin Sodium Imp. D (EP); Flucloxacillin Imp. D (EP); 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic Acid; Flucloxacillin Sodium Impurity D; Flucloxacillin Impurity D"";EINECS 223-486-8;3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxylic acid;LA88X8VS7A;SCHEMBL899628;DTXSID60192430;3-(2-DIHLORO-6-FLUOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLIC ACID;AKOS000120331;MS-0533;AC-10859;SY106495;FT-0613538;EN300-20619;A824453;W-106452;Z104479288;3-(2-Chloro-6-fluorophenyl)5-methylisoxazole-4-carboxylic acid;FLUCLOXACILLIN MAGNESIUM OCTAHYDRATE IMPURITY D [EP IMPURITY];FLUCLOXACILLIN SODIUM MONOHYDRATE IMPURITY D [EP IMPURITY];3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile-4-carboxylic acid"	255.009849	2.6512800000000007	negative	enammol	pluskal_enammol_5002_E9_id
VVUFHHAYGVZPTQ-UHFFFAOYSA-N	VVUFHHAYGVZPTQ	O=C(O)C1(c2ccc(C(F)(F)F)cc2)CC1	O=C(O)C1(c2ccc(C(F)(F)F)cc2)CC1	886366-13-8	886366-13-8;1-(4-(TRIFLUOROMETHYL)PHENYL)CYCLOPROPANECARBOXYLIC ACID;1-[4-(TRIFLUOROMETHYL)PHENYL]CYCLOPROPANE-1-CARBOXYLIC ACID;1-[4-(Trifluoromethyl)phenyl]cyclopropanecarboxylic acid;MFCD07374440;1-(4-(trifluoromethyl)phenyl)cyclopropane-1-carboxylic acid;1-(4-TRIFLUOROMETHYL-PHENYL)-CYCLOPROPANECARBOXYLIC ACID;SCHEMBL694972;1-[4-(Trifluoromethyl)phenyl]-cyclopropanecarboxylic acid;VVUFHHAYGVZPTQ-UHFFFAOYSA-N;DTXSID801202524;AKOS023129107;AB39469;SY112739;TS-03276;CS-0181209;E10046;EN300-156043;1-(4-Trifluoromethylphenyl)-1-carboxycyclopropane;A922811;Z1723492279;1-[4-(Trifluoromethyl)phenyl] cyclopropanecarboxylic acid;1-(4-(TRIFLUOROMETHYL)PHENYL)CYCLOPROPANECARBOXYLICACID;1-(4-(Trifluoromethyl)phenyl)cyclopropanecarboxylic acid, AldrichCPR	230.055464	2.712180000000001	negative	enammol	pluskal_enammol_5002_E9_id
YUUZDLXRKQNHQX-UHFFFAOYSA-N	YUUZDLXRKQNHQX	CN(C)Cc1c[nH]c2c1ccc(C(=O)O)c2	CN(C)Cc1c[nH]c2c1ccc(C(=O)O)c2	3-[(dimethylamino)methyl]-1H-indole-6-carboxylic acid	"3-[(dimethylamino)methyl]-1H-indole-6-carboxylic acid;1071913-61-5;3-((dimethylamino)methyl)-1H-indole-6-carboxylic acid;SCHEMBL19667115;BBL031901;MFCD11501581;STK802008;AKOS005622558;VS-10833;CS-0300309;EN300-186735;3-[(dimethylamino)methyl]-1H-indole-6-carboxylicacid;3-[(dimethylamino)methyl]-1H-indole-6-carboxylic acid hydrochloride;1803580-99-5;""3-[(dimethylamino)methyl]-1H-indole-6-carboxylic acid;hydrochloride"";MFCD28125160;AKOS037504341;EN300-191317;Z2517220653;3-[(dimethylamino)methyl]-1H-indole-6-carboxylicacidhydrochloride"	218.105528	1.38986	positive	enammol	pluskal_enammol_5002_E9_id
GZNJUJNKZBHINS-UHFFFAOYSA-N	GZNJUJNKZBHINS	NC(CC(=O)O)c1cc(F)ccc1	NC(CC(=O)O)c1cc(F)ccc1	3-amino-3-(3-fluorophenyl)propanoic acid	"3-amino-3-(3-fluorophenyl)propanoic acid;117391-51-2;BENZENEPROPANOIC ACID, BETA-AMINO-3-FLUORO-;MFCD00764457;3-(3-fluoro-phenyl)-dl-beta-alanine;3-Amino-3-(3-fluoro-phenyl)-propionic acid;dl-3-amino-3-(3-fluoro-phenyl)-propionic acid;Oprea1_544637;SCHEMBL5720869;DTXSID90342249;BCP11741;3-(3-Fluorophenyl)-beta-alanine #;BBL008180;STK027169;AKOS000191776;AKOS016339859;AB07051;AB17745;AB17811;CS-W002674;Benzenepropanoic acid,b-amino-3-fluoro-;AC-23770;SY014252;3-amino-3-(3-fluorophenyl)propionic acid;3-amino-3-(3-fluorophenyl)-propionic acid;BB 0249725;FT-0630043;FT-0690404;FT-0774121;EN300-128492;Propanoic acid, 3-amino-3-(3-fluorophenyl)-;3-AMINO-3-(3-FLUOROPHENYL)PROPANOICACID;7R-0608;Benzene, 1-(2,2-dichlorocyclopropyl)-4-methyl-;Benzenepropanoic acid, b-amino-3-fluoro-, (bS)-;J-511566;Z56824302;3-amino-3-(3-fluorophenyl)propanoic acid hydrochloride;193633-57-7;3-AMINO-3-(3-FLUOROPHENYL)PROPANOICACID HCL;""3-amino-3-(3-fluorophenyl)propanoic acid;hydrochloride"";(R)-3-Amino-3-(3-fluoro-phenyl)-propionic acid hydrochloride;SCHEMBL4014622;MFCD30725625;N12059;EN300-1703081;3-AMINO-3-(3-FLUOROPHENYL)PROPANOICACIDHCL;(S)-3-Amino-3-(3-fluoro-phenyl)-propionic acid hydrochloride"	183.069557	1.24549	positive	enammol	pluskal_enammol_5002_E9_id
NLRHKYZSJBGPAM-UHFFFAOYSA-N	NLRHKYZSJBGPAM	CN1CCCc2c1ccc(CC(=O)O)c2	CN1CCCc2c1ccc(CC(=O)O)c2	2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)acetic acid	2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)acetic acid;30199-70-3;2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid;AKOS011637569;EN300-311748;Z978942574;2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)aceticacid	205.110279	1.20607	positive	enammol	pluskal_enammol_5002_E9_id
ROVDFZZNEMZWJY-UHFFFAOYSA-N	ROVDFZZNEMZWJY	CC(Cc1cnc[nH]1)C(=O)O	CC(Cc1cnc[nH]1)C(=O)O	14676-72-3	"14676-72-3;SCHEMBL3670921;SCHEMBL14411160;3-(1H-imidazol-5-yl)-2-methylpropanoic acid;EN300-246111;3-(1H-imidazol-5-yl)-2-methylpropanoic acid hydrochloride;1909316-83-1;""3-(1H-imidazol-5-yl)-2-methylpropanoic acid;hydrochloride"";EN300-252697;3-(1H-imidazol-5-yl)-2-methylpropanoicacidhydrochloride"	154.074228	0.6181899999999999	both	enammol	pluskal_enammol_5002_E9_id
DCESWPKOLYIMNH-UHFFFAOYSA-N	DCESWPKOLYIMNH	CC(C(=O)O)N1C(=O)CCC1=O	CC(C(=O)O)N1C(=O)CCC1=O	2-(2,5-dioxopyrrolidin-1-yl)propanoic acid	2-(2,5-dioxopyrrolidin-1-yl)propanoic acid;73323-90-7;1-Pyrrolidineacetic acid, a-methyl-2,5-dioxo-, (A+/-)-;TimTec1_005232;n-succinyl-alanine;SCHEMBL57078;HMS1548N18;AKOS000142342;AKOS016050044;2-(2,5-dioxopyrrolidin-1-yl)propanoicacid;CS-0245724;EN300-30989;Z57229214;F0827-0179	171.053158	-0.3914999999999999	negative	enammol	pluskal_enammol_5002_E9_id
WXUZXIHOKLVGET-UHFFFAOYSA-N	WXUZXIHOKLVGET	COc1ccccc1-c1ncc(C(=O)O)cn1	COc1ccccc1-c1ncc(C(=O)O)cn1	1068977-12-7	1068977-12-7;2-(2-METHOXYPHENYL)PYRIMIDINE-5-CARBOXYLIC ACID;SCHEMBL3209935;MFCD17530621;AKOS012049798;SB59103;AS-42548;CS-0215056;FT-0733547;EN300-217661;2-(2-METHOXYPHENYL)PYRIMIDINE-5-CARBOXYLICACID	230.069142	0.95326	both	enammol	pluskal_enammol_5002_E10_id
DEHYACBCPSCXRH-UHFFFAOYSA-N	DEHYACBCPSCXRH	O=C(O)C1(C(=O)NC2CC2)CCC1	O=C(O)C1(C(=O)NC2CC2)CCC1	1-(cyclopropylcarbamoyl)cyclobutane-1-carboxylic acid	1-(cyclopropylcarbamoyl)cyclobutane-1-carboxylic acid;1250624-45-3;AKOS011374314;EN300-69106;1-(cyclopropylcarbamoyl)cyclobutane-1-carboxylicacid;Z951182602	183.089543	0.5198999999999996	both	enammol	pluskal_enammol_5002_E10_id
DGJNUESQBVPXAY-UHFFFAOYSA-N	DGJNUESQBVPXAY	O=C(O)c1ccc(N2CCCCC2)cc1	O=C(O)c1ccc(N2CCCCC2)cc1	22090-24-0	22090-24-0;4-Piperidin-1-yl-benzoic acid;4-(piperidin-1-yl)benzoic acid;4-piperidinobenzoic acid;4-piperidin-1-ylbenzoic acid;4-Piperidinobenzenecarboxylic acid;4-(1-PIPERIDYL)BENZOIC ACID;MFCD00587602;4-(1-piperidinyl)benzoic acid;Benzoic acid, 4-(1-piperidinyl)-;MLS000105360;4-(Piperidin-1-yl)benzoicacid;Benzoic acid,4-(1-piperidinyl)-;Cambridge id 5267560;TimTec1_007252;Oprea1_292092;Oprea1_422808;SCHEMBL65682;CHEMBL1500396;CHEBI:195056;DGJNUESQBVPXAY-UHFFFAOYSA-N;HMS1554J14;HMS2394O14;STK347131;AKOS000260468;AB06495;BD-0213;SDCCGMLS-0048010.P002;SMR000102241;SY038150;4-piperidin-1-yl-benzoic acid, AldrichCPR;BB 0254513;CS-0186895;FT-0694738;EN300-84027;AB00078112-01;AE-562/40151054;W-206728;Z335441366	205.110279	1.93978	positive	enammol	pluskal_enammol_5002_E10_id
RLTHGOMIUBXLQH-UHFFFAOYSA-N	RLTHGOMIUBXLQH	O=C(O)C1(Cc2ccccc2F)CC1	O=C(O)C1(Cc2ccccc2F)CC1	1-[(2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid	1-[(2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid;1267316-41-5;1-(2-Fluorobenzyl)cyclopropanecarboxylic acid;SCHEMBL9314416;MFCD19314754;AKOS014313951;AT27264;KS-7791;SY120442;1-(2-Fluorobenzyl)cyclopropanecarboxylicacid;CS-0235751;EN300-160623;1-(2-FLUOROBENZYL)CYCLOPROPANE-1-CARBOXYLIC ACID;Z1251360027	194.074308	2.1782900000000005	missing	enammol	pluskal_enammol_5002_E10_id
WURXDKGHEOCVEK-UHFFFAOYSA-N	WURXDKGHEOCVEK	Cc1nn(CC(=O)O)c(=O)n1C	Cc1nn(CC(=O)O)c(=O)n1C	1007349-08-7	1007349-08-7;2-(3,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetic acid;2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetic acid;SCHEMBL3099707;WURXDKGHEOCVEK-UHFFFAOYSA-N;AKOS033928025;EN300-269525;Z1262560804;(3,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetic acid;2-(3,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)aceticacid	171.064391	-0.1799999999999999	positive	enammol	pluskal_enammol_5002_E10_id
NYUSHQHVBYUPLX-UHFFFAOYSA-N	NYUSHQHVBYUPLX	Cc1c(C(=O)O)nnn1-c1cc(Cl)c(F)cc1	Cc1c(C(=O)O)nnn1-c1cc(Cl)c(F)cc1	1-(3-chloro-4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid	1-(3-chloro-4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1094411-42-3;1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid;DTXSID201145906;MFCD11180786;STL143178;AKOS005740144;BS-4699;CS-0259363;EN300-73075;Z381397924;1-(3-chloro-4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid;1H-1,2,3-Triazole-4-carboxylic acid, 1-(3-chloro-4-fluorophenyl)-5-methyl-	255.021082	1.76699	positive	enammol	pluskal_enammol_5002_E10_id
YJOYXRINXOHSNM-UHFFFAOYSA-N	YJOYXRINXOHSNM	CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O	CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O	3-(1H-1,3-benzodiazol-2-yl)-2,2-dimethylpropanoic acid	3-(1H-1,3-benzodiazol-2-yl)-2,2-dimethylpropanoic acid;95242-09-4;3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid;SMR000131942;ChemDiv2_001845;MLS000521534;CHEMBL1343989;SCHEMBL10946704;YJOYXRINXOHSNM-UHFFFAOYSA-N;HMS1374D19;HMS2444D08;AKOS022652982;CCG-118970;CS-0238571;EN300-197650;SR-01000150123;SR-01000150123-1;alpha,alpha-dimethyl-1H-2-benzimidazolepropanoic acid;3-(1H-1,3-benzodiazol-2-yl)-2,2-dimethylpropanoicacid;Z1509035375	218.105528	1.73307	both	enammol	pluskal_enammol_5002_E10_id
ZVOZWIXEPNCJFY-UHFFFAOYSA-N	ZVOZWIXEPNCJFY	CC(C)c1c(C(=O)O)nco1	CC(C)c1c(C(=O)O)nco1	89006-96-2	89006-96-2;5-(propan-2-yl)-1,3-oxazole-4-carboxylic acid;5-ISOPROPYL-1,3-OXAZOLE-4-CARBOXYLIC ACID;5-Isopropyloxazole-4-carboxylic acid;5-propan-2-yl-1,3-oxazole-4-carboxylic acid;SCHEMBL1430824;DTXSID80542034;ZVOZWIXEPNCJFY-UHFFFAOYSA-N;5-Isopropyloxazole-4-carboxylicacid;5-isopropyl-4-oxazolecarboxylic acid;MFCD07376161;5-isopropyl-oxazole-4-carboxylic acid;AKOS010901592;AT13845;LS-11153;EN300-73670;5-(1-Methylethyl)-1,3-oxazole-4-carboxylic acid;F8881-5197;Z838909116	155.058243	1.38678	missing	enammol	pluskal_enammol_5002_E10_id
DDOSHTXABJZKFX-UHFFFAOYSA-N	DDOSHTXABJZKFX	CC(NC(=O)C1CCC1)C(=O)O	CC(NC(=O)C1CCC1)C(=O)O	2-(cyclobutylformamido)propanoic acid	2-(cyclobutylformamido)propanoic acid;118636-34-3;N-(CYCLOBUTYLCARBONYL)ALANINE;2-(cyclobutanecarbonylamino)propanoic acid;AKOS000131305;AKOS016607063;CS-0257105;EN300-66082;Z239130550	171.089543	0.3758000000000001	both	enammol	pluskal_enammol_5002_E11_id
CMWTZPSULFXXJA-VIFPVBQESA-N	CMWTZPSULFXXJA	COc1cc2c(cc1)cc(C(C)C(=O)O)cc2	COc1cc2c(cc1)cc([C@H](C)C(=O)O)cc2	NAPROXEN	"NAPROXEN;22204-53-1;(S)-Naproxen;Naprosyn;(+)-Naproxen;Equiproxen;Naproxene;(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;Aleve;(S)-(+)-Naproxen;(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid;Laraflex;d-Naproxen;Ec-Naprosyn;Naproxenum;Calosen;Naprosyne;Naproxeno;Nycopren;Bonyl;Naixan;Reuxen;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;Axer;(+)-(S)-Naproxen;naproxen(+);Acusprain;Anexopen;Arthrisil;Artrixen;Artroxen;Bipronyl;Clinosyn;Danaprox;Flexipen;Leniartil;Novonaprox;Anaprox;Apronax;Artagen;Atiflan;Congex;Daprox;Genoxen;Lefaine;Nafasol;Nalyxan;Napflam;Napmel;Naposin;Napren;Naprius;Veradol;Fuxen;Naxen;Naxyn;Xenar;Dysmenalgit N;Apo-Naproxen;Floginax;RS-3540;(S)-2-(6-Methoxy-2-naphthyl)propionic acid;(+)-2-(6-Methoxy-2-naphthyl)propionic acid;(+)-2-(Methoxy-2-naphthyl)-propionic acid;(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid;Dysmenalgit;Diocodal;(S)-2-(6-Methoxy-2-naphthyl)propanoic acid;Prexan;Apo-Napro-NA;d-2-(6-Methoxy-2-naphthyl)propionic acid;(+)-2-(Methoxy-2-naphthyl)-propionsaeure;(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid;(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid;Proxen;CG 3117;CHEBI:7476;CHEMBL154;NSC-750183;NSC-757239;57Y76R9ATQ;DTXSID4040686;d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure;(2S)-2-(6-methoxy-2-naphthyl)propanoic acid;PN400 COMPONENT NAPROXEN;Naprium;Naprux;Propionic acid, 2-(6-methoxy-2-naphthyl)-, (+)-;Duk;2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (S)-;Headlon;Napratec;Naprontag;Narocin;Naxopren;Prafena;Priaxen;Pronaxen;Rheumaflex;Saritilron;Sinartrin;Soproxen;Sutolin;Tohexen;Traumox;Flexen;Napxen;Noflam;Patxen;Rahsen;Sinton;Sutony;Velsay;Vinsen;Narma;Roxen;Anax;2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (.alpha.S)-;CAS-22204-53-1;Flanax Forte;Napren E;Naprosyn LLE;Proxen LE;Naxen F;Proxen LLE;U-Ritis;Naprosyn LLE Forte;(S)-2-(6-Methoxy-naphthalen-2-yl)-propionic acid;Naproxi 250;Naproxi 500;(S)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid;Naxyn 250;Naxyn 500;Equiproxen (Veterinary);Naproxene [INN-French];Naproxenum [INN-Latin];(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid;Naproxeno [INN-Spanish];Xenar-CR;CCRIS 5265;HSDB 3369;EINECS 244-838-7;RS 3540;(S)-(+)-6-Methoxy-alp.-methyl-2-naphthalene acetic acid;UNII-57Y76R9ATQ;Naprolag;Naprosine;Naprosy;Panoxen;Proxine;Mnpa;SR-01000075977;DL Naproxen;Naprosyn (TN);Naproxen,(S);NPS;Prestwick_349;(+)-2-(Methoxy-2-naphthyl)-propionsaeure [German];MFCD00010500;Naproxen [USAN:USP:INN:BAN:JAN];d-2-(6'-Methoxy-2'-naphthyl)-propionsaeure [German];2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (+)-;2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (S)-;Spectrum_000977;4or0;4po0;NAPROXEN [HSDB];NAPROXEN [INCI];NAPROXEN [USAN];(S)-(+)-Naproxene;NAPROXEN [INN];NAPROXEN [JAN];NAPROXEN [MI];NAPROXEN [VANDF];Prestwick0_000791;Prestwick1_000791;Prestwick2_000791;Spectrum2_001043;Spectrum3_000514;Spectrum4_000069;Spectrum5_001327;(+)NAPROXEN;NAPROXEN [MART.];Naproxen2-(6-Methoxy-naphthalen-2-yl)-propionic acid;Epitope ID:139974;NAPROXEN [USP-RS];NAPROXEN [WHO-DD];UPCMLD-DP001;2-(6-Methoxy-naphthalen-2-yl)-propionic acid(Naproxen);EC 244-838-7;SCHEMBL3046;Lopac0_000792;BSPBio_002067;KBioGR_000597;KBioSS_001457;BIDD:GT0062;DivK1c_000242;NAPROXEN [GREEN BOOK];SPECTRUM1500425;Naproxen (JP17/USP/INN);SPBio_000966;SPBio_002861;NAPROXEN [ORANGE BOOK];GTPL5230;NAPROXEN [EP MONOGRAPH];VIMOVO COMPONENT NAPROXEN;DTXCID2020686;NAPROXEN [USP MONOGRAPH];UPCMLD-DP001:001;CMWTZPSULFXXJA-VIFPVBQESA-;HMS500M04;KBio1_000242;KBio2_001457;KBio2_004025;KBio2_006593;KBio3_001567;Naproxen 1.0 mg/ml in Methanol;NINDS_000242;HMS1920P13;HMS2089N21;HMS2091H12;HMS3649M13;HMS3886C15;Pharmakon1600-01500425;ACT02593;NAPROXEN COMPONENT OF VIMOVO;Tox21_301953;BDBM50339185;CCG-40130;NSC750183;NSC757239;AKOS005267223;AC-1363;DB00788;ME-0100;NSC 750183;NSC 757239;SDCCGSBI-0050769.P005;IDI1_000242;Naproxen 100 microg/mL in Acetonitrile;NCGC00016759-01;NCGC00016759-02;NCGC00016759-03;NCGC00016759-38;NCGC00021127-01;NCGC00161591-01;NCGC00255562-01;HY-15030;Naproxen, meets USP testing specifications;SBI-0050769.P004;AM20060551;M1021;S5177;Naproxen, VETRANAL(TM), analytical standard;(2S)-2-(6-Methoxynaphth-2-yl)propanoic acid;(S)-2-(6-methoxy-2-naphthyl)-propionic acid;(S)-2-(6-methoxynaphthalen-2-yl)propanoicacid;C01517;D00118;EN300-139795;O10203;(2S)-2-(6-methoxy(2-naphthyl))propanoic acid;AB00052049-04;AB00052049_05;(+)(S)2-(6-methoxy-2-naphthyl)-propionic acid;2-(6-Methoxy-2-naphthyl)propanoic acid , (+)-;SR-01000003110;Q-201447;Q1215575;SR-01000003110-5;SR-01000075977-3;SR-01000075977-4;(+)-6-Methoxy-.alpha.-methyl-2-napthaleneacetic acid;BRD-K59197931-001-02-9;BRD-K59197931-001-03-7;BRD-K59197931-236-09-6;SR-01000075977-10;(+)-6-Methoxy-.alpha.-methyl-2-naphthaleneacetic acid;(alphas)-6-methoxy-alpha-methyl-2-naphthaleneacetic acid;(S)-(+)-2-(6-methoxy-naphthalen-2-yl)-propionic acid;(S)-6-Methoxy-.alpha.-methyl-2-naphthalene acetic acid;Naproxen, British Pharmacopoeia (BP) Reference Standard;Naproxen, European Pharmacopoeia (EP) Reference Standard;Z1695772815;(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid, 98%;2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (+)-;Naproxen, United States Pharmacopeia (USP) Reference Standard;(+)-(S)-6-METHOXY-.ALPHA.-METHYL-2-NAPHTHALENEACETIC ACID;""Naproxen, Pharmaceutical Secondary Standard; Certified Reference Material"";""(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic Acid;(S)-(+)-6-Methoxy-alpha-methyl-2-naphthaleneacetic Acid"";131991-52-1;""d-Naproxen; (2S)-2-(6-Methoxynaphthalen-2-yl)propanoic acid; (S)-6-Methoxy-?-methyl-2-naphthaleneacetic Acid; d-2-(6-Methoxy-2-naphthyl)propionic Acid"""	230.094294	2.09096	missing	enammol	pluskal_enammol_5002_E11_id
HYOZIYFGQLGJFY-UHFFFAOYSA-N	HYOZIYFGQLGJFY	O=C(O)C(c1ccccc1)N1CCCC1	O=C(O)C(c1ccccc1)N1CCCC1	100390-48-5	100390-48-5;Phenyl-pyrrolidin-1-yl-acetic acid;2-phenyl-2-(pyrrolidin-1-yl)acetic acid;2-phenyl-2-pyrrolidin-1-ylacetic acid;1-Pyrrolidineacetic acid, Alpha-phenyl-;Phenylpyrrolidin-1-ylacetic Acid;phenyl-pyrrolidin-1-yl-acetyl acid;BAS 07870482;?-Phenyl-1-pyrrolidineacetic Acid;1-Pyrrolidineacetic acid, -phenyl-;alpha-Phenyl-1-pyrrolidineacetic Acid;SCHEMBL2227113;CHEMBL1617035;DTXSID10349417;HMS1692N13;phenyl(pyrrolidin-1-yl)acetic acid;MFCD05237231;AKOS000303446;AKOS016051290;alpha -Phenyl-1-pyrrolidineacetic Acid;FS-1874;NCGC00073085-02;PHENYL-PYRROLIDIN-1-YL-ACETICACID;AM802823;CS-0034117;FT-0673832;EN300-66864;A910156;F1967-1881;Z351222172	205.110279	1.85339	positive	enammol	pluskal_enammol_5002_E11_id
JGGQJPRYDTUQHH-UHFFFAOYSA-N	JGGQJPRYDTUQHH	CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2	CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2	3-[(dimethylamino)methyl]-1H-indole-5-carboxylic acid	"3-[(dimethylamino)methyl]-1H-indole-5-carboxylic acid;1071914-67-4;BBL031899;MFCD11501579;STK802006;AKOS005622535;VS-10831;EN300-186746;3-[(dimethylamino)methyl]-1H-indole-5-carboxylicacid;1329582-56-0;3-[(dimethylamino)methyl]-1H-indole-5-carboxylic acid hydrochloride;""3-[(dimethylamino)methyl]-1H-indole-5-carboxylic acid;hydrochloride"";EiM08-25294;MFCD28125161;AKOS024458816;EN300-191319;3-[(dimethylamino)methyl]-1H-indole-5-carboxylicacidhydrochloride"	218.105528	1.38986	positive	enammol	pluskal_enammol_5002_E11_id
ONAWUTCMNICGKO-UHFFFAOYSA-N	ONAWUTCMNICGKO	Cc1noc(C)c1C(C)CC(=O)O	Cc1noc(C)c1C(C)CC(=O)O	3-(dimethyl-1,2-oxazol-4-yl)butanoic acid	3-(dimethyl-1,2-oxazol-4-yl)butanoic acid;93548-20-0;3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid;AKOS003673060;3-(dimethyl-1,2-oxazol-4-yl)butanoicacid;EN300-116955;Z1497311431	183.089543	1.70551	both	enammol	pluskal_enammol_5002_E11_id
CACJWHAAEBJJHE-UHFFFAOYSA-N	CACJWHAAEBJJHE	CC1Cc2c(ccc(C(=O)O)c2)N1S(C)(=O)=O	CC1Cc2c(ccc(C(=O)O)c2)N1S(C)(=O)=O	851116-22-8	851116-22-8;2-methyl-1-(methylsulfonyl)indoline-5-carboxylic acid;1-methanesulfonyl-2-methyl-2,3-dihydro-1H-indole-5-carboxylic acid;2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic Acid;2-methyl-1-(methylsulfonyl)-2,3-dihydro-1H-indole-5-carboxylic acid;DTXSID101161565;BJB11622;MFCD06655804;STK291141;AKOS000532776;AKOS023762100;CS-0233425;EN300-13342;2-methyl-1-(methylsulfonyl)indoline-5-carboxylicacid;Z90122391;2,3-Dihydro-2-methyl-1-(methylsulfonyl)-1H-indole-5-carboxylic acid	255.056529	0.6053700000000002	negative	enammol	pluskal_enammol_5002_E11_id
ZEONKMXUCHNYRN-UHFFFAOYSA-N	ZEONKMXUCHNYRN	Cc1noc(C)c1CC(=O)O	Cc1noc(C)c1CC(=O)O	2510-27-2	2510-27-2;2-(3,5-dimethylisoxazol-4-yl)acetic acid;(3,5-Dimethyl-isoxazol-4-yl)-acetic acid;(3,5-dimethylisoxazol-4-yl)acetic acid;2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic Acid;4-ISOXAZOLEACETIC ACID, 3,5-DIMETHYL-;MFCD05864546;(3,5-DIMETHYL-4-ISOXAZOLYL)ACETIC ACID;2-(3,5-dimethyl-4-isoxazolyl)acetic acid;(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid;2-(DIMETHYL-1,2-OXAZOL-4-YL)ACETIC ACID;SCHEMBL2172793;DTXSID80366237;ZEONKMXUCHNYRN-UHFFFAOYSA-N;HMS1764O15;BBL008536;STK282921;3,5-dimethylisoxazol-4-ylacetic acid;AKOS000264072;AB22813;BS-3857;(3,5-dimethylisoxazol-4-yl)-acetic acid;2-(3,5-dimethylisoxazol-4-yl)aceticacid;SY039404;BB 0219921;CS-0076820;FT-0677992;EN300-12222;F11510;A817642;Z85919065;(3,5-dimethyl-isoxazol-4-yl)-acetic acid, AldrichCPR;F3379-0300	155.058243	0.75441	both	enammol	pluskal_enammol_5002_E11_id
XKNSWGRCZIHPHQ-UHFFFAOYSA-N	XKNSWGRCZIHPHQ	Cc1c(C(=O)O)cnn1C1CCCC1	Cc1c(C(=O)O)cnn1C1CCCC1	1-cyclopentyl-5-methyl-1H-pyrazole-4-carboxylic acid	1-cyclopentyl-5-methyl-1H-pyrazole-4-carboxylic acid;1303797-58-1;1-cyclopentyl-5-methylpyrazole-4-carboxylic acid;SCHEMBL574429;XKNSWGRCZIHPHQ-UHFFFAOYSA-N;AKOS010518163;CS-0225005;FT-0720115;EN300-122254;1-cyclopentyl-5-methyl-1H-pyrazole-4-carboxylicacid;A1-30734;Z802542436	194.105528	1.8954	positive	enammol	pluskal_enammol_5002_E11_id
IUPHMHDVSPSLME-UHFFFAOYSA-N	IUPHMHDVSPSLME	Cc1nc(C(=O)O)c(-c2ccccc2)s1	Cc1nc(C(=O)O)c(-c2ccccc2)s1	13743-09-4	13743-09-4;2-Methyl-5-phenylthiazole-4-carboxylic acid;2-methyl-5-phenyl-1,3-thiazole-4-carboxylic Acid;2-Methyl-5-phenyl-thiazole-4-carboxylic acid;5-PHENYL-2-METHYL-4-THIAZOLE-CARBOXYLIC ACID;MFCD04178838;4-Thiazolecarboxylic acid, 2-methyl-5-phenyl-;2-Methyl-5-phenylthiazole-4-carboxylicacid;SCHEMBL80459;DTXSID70359133;IUPHMHDVSPSLME-UHFFFAOYSA-N;BBL030240;STL251164;AKOS000302947;CS-W006306;FS-2508;AC-26938;methyl-5-phenylthiazole-4-carboxylic acid;BB 0257379;FT-0678755;C72501;EN300-111091;A886497;5-phenyl-2-methyl-1,3-thiazole-4-carboxylic acid;BRD-K14814541-001-01-7;Z1213717620	219.0354	2.32728	positive	enammol	pluskal_enammol_5002_E12_id
IODGAONBTQRGGG-UHFFFAOYSA-N	IODGAONBTQRGGG	CCC(C(=O)O)N1CCCC1=O	CCC(C(=O)O)N1CCCC1=O	2-(2-oxopyrrolidin-1-yl)butanoic Acid	"2-(2-oxopyrrolidin-1-yl)butanoic Acid;67118-31-4;alpha-Ethyl-2-oxo-1-pyrrolidineacetic acid;(2RS)-2-(2-Oxopyrrolidin-1-yl)butanoic acid;Levetiracetam acid, (+/-)-;T5GZ0UL12V;2-(2-Oxopyrrolidin-1-yl)butanoic acid, (+/-)-;2-(2-Oxopyrrolidin-1-yl)butanoic acid, (2RS)-;Levetiracetam impurity A;UNII-T5GZ0UL12V;MFCD08272027;""Levetiracetam Imp. A (EP); 1-Pyrrolidineacetic acid, alpha-ethyl-2-oxo-; Levetiracetam Impurity A"";Levetiracetam specified impurity A [EP];(s)-alpha-ethyl-2-oxo-1-pyrrolidineacetic acid;1-Pyrrolidineacetic acid, alpha-ethyl-2-oxo-;SCHEMBL1747843;IODGAONBTQRGGG-UHFFFAOYSA-N;BCP10279;STL451037;AKOS005216477;AKOS016842777;AB44229;2-(2-oxopyrrolidin-1-yl) butyric acid;SY318250;alpha.-Ethyl-2-oxo-1-pyrrolidineacetic,acid;FT-0600415;FT-0652183;FT-0674887;(S)-2-(2-Oxo-1-pyrrolidinyl)butanoic Acid;EN300-90324;LEVETIRACETAM IMPURITY A [EP IMPURITY];(+/-)-2-(2-oxopyrrolidin-1-yl)butanoic acid;(RS)-alpha-ethyl-2-oxo-1-pyrrolidineacetic acid;A835635;racemic alpha-ethyl-2-oxo-1-pyrrolidineacetic acid;Q27289698;1-PYRROLIDINEACETIC ACID, .ALPHA.-ETHYL-2-OXO-;Z425426776;B2694-053235"	171.089543	0.4719999999999999	positive	enammol	pluskal_enammol_5002_E12_id
GYOKWSOCMUDVGN-UHFFFAOYSA-N	GYOKWSOCMUDVGN	CC(C)c1noc(C(=O)O)c1	CC(C)c1noc(C(=O)O)c1	14633-22-8	14633-22-8;3-isopropylisoxazole-5-carboxylic acid;3-Isopropyl-isoxazole-5-carboxylic acid;3-propan-2-yl-1,2-oxazole-5-carboxylic acid;5-Isoxazolecarboxylic acid, 3-(1-methylethyl)-;3-isopropyl-5-isoxazolecarboxylic acid;MFCD05668695;3-(propan-2-yl)-1,2-oxazole-5-carboxylic acid;SMR000015298;MLS000027881;SCHEMBL2132318;CHEMBL1732444;DTXSID50349592;GYOKWSOCMUDVGN-UHFFFAOYSA-N;HMS1695A07;HMS2423C06;STK341837;AKOS000303361;FS-5497;BAS 10150063;BB 0240663;CS-0375687;EN300-77144;F87110;3-Isopropyl-5-isoxazolecarboxylic acid, AldrichCPR;Z975823514	155.058243	1.38678	negative	enammol	pluskal_enammol_5002_E12_id
IHQUENCAKSKBOG-UHFFFAOYSA-N	IHQUENCAKSKBOG	Cc1cc(C(=O)O)c(C)n1Cc1ccncc1	Cc1cc(C(=O)O)c(C)n1Cc1ccncc1	306936-15-2	306936-15-2;2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylic acid;2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid;1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-1-(4-pyridinylmethyl)-;2,5-DIMETHYL-1-(PYRIDIN-4-YLMETHYL)-1H-PYRROLE-3-CARBOXYLICACID;Maybridge1_008545;Oprea1_410683;MLS000850965;SCHEMBL3345961;CHEMBL1346561;HMS565M09;DTXSID90371251;HMS2794N05;MFCD01567218;AKOS005853493;CCG-254774;SB62119;PS-11125;SMR000456982;CS-0308860;FT-0610419;EN300-136893;2,5-Dimethyl-1-(4-picolyl)pyrrole-3-carboxylic acid;Z359353804;3-Carboxy-2,5-dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole;4-[(3-Carboxy-2,5-dimethyl-1H-pyrrol-1-yl)methyl]pyridine;2,5-dimethyl-1-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxylic acid, AldrichCPR	230.105528	2.0276	positive	enammol	pluskal_enammol_5002_E12_id
RVWPKAZAYUYMND-UHFFFAOYSA-N	RVWPKAZAYUYMND	O=C(O)C(F)(F)c1cc(Cl)ccc1	O=C(O)C(F)(F)c1cc(Cl)ccc1	2-(3-chlorophenyl)-2,2-difluoroacetic acid	2-(3-chlorophenyl)-2,2-difluoroacetic acid;1027513-91-2;(3-Chlorophenyl)-difluoroacetic acid;3-Chloro-alpha,alpha-difluorobenzeneacetic Acid;2,2-difluoro-2-(3-chlorophenyl)acetic acid;SCHEMBL9315537;CRB51391;AC2736;MFCD11007696;AKOS008110441;BS-50275;SY038856;(3-CHLOROPHENYL)DIFLUOROACETIC ACID;2-(3-chlorophenyl)-2,2-difluoroaceticacid;CS-0119730;EN300-56542;Z335859734	205.994614	2.46169	negative	enammol	pluskal_enammol_5002_E12_id
JTAGXSCOVOJESP-UHFFFAOYSA-N	JTAGXSCOVOJESP	O=C(O)c1cc2c(CCOC2)s1	O=C(O)c1cc2c(CCOC2)s1	6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid	6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;933747-41-2;4H,6H,7H-thieno[3,2-c]pyran-2-carboxylic acid;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylicacid;6,7-Dihydro-4H-thieno-[3,2-c]pyran-2-carboxylic acid;SCHEMBL3747986;DTXSID50656233;MFCD12088019;AKOS009624870;AS-8975;AM807298;CS-0311148;EN300-68699;O11523;Z440605398	184.019415	1.35487	missing	enammol	pluskal_enammol_5002_E12_id
HCZFDNCWDZDFTP-UHFFFAOYSA-N	HCZFDNCWDZDFTP	Cc1cn2CC(C(=O)O)CC(C)c2n1	Cc1cn2CC(C(=O)O)CC(C)c2n1	EN300-6758740	"EN300-6758740;2,8-dimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6-carboxylic acid;2309459-80-9;2,8-dimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6-carboxylic acid hydrochloride;2309459-81-0;""2,8-Dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid;hydrochloride"";EN300-6762245"	194.105528	1.2901	both	enammol	pluskal_enammol_5002_E12_id
JPMCHPNNLFZQMS-UHFFFAOYSA-N	JPMCHPNNLFZQMS	O=C(O)C(c1ccc(Cl)cc1)N1CCOCC1	O=C(O)C(c1ccc(Cl)cc1)N1CCOCC1	(4-Chloro-phenyl)-morpholin-4-yl-acetic acid	(4-Chloro-phenyl)-morpholin-4-yl-acetic acid;876715-47-8;2-(4-chlorophenyl)-2-morpholin-4-ylacetic acid;2-(4-chlorophenyl)-2-(morpholin-4-yl)acetic acid;2-(4-Chlorophenyl)-2-morpholinoacetic acid;starbld0018183;MFCD07643209;AKOS000302924;AKOS016051260;AM805482;AS-39521;(4-chlorophenyl)morpholin-4-ylacetic acid;CS-0222422;EN300-111085;(4-Chlorophenyl)morpholin-4-yl-aceticacidhydrochloride;Z270828798	255.066221	1.74319	both	enammol	pluskal_enammol_5002_E12_id
HSFWKCAGVQFRDW-UHFFFAOYSA-N	HSFWKCAGVQFRDW	O=C(O)c1cnc(-c2cscn2)cc1	O=C(O)c1cnc(-c2cscn2)cc1	1211536-28-5	1211536-28-5;6-(Thiazol-4-yl)nicotinic acid;6-(1,3-THIAZOL-4-YL)PYRIDINE-3-CARBOXYLIC ACID;CS-0380021;F83951;EN300-1628426;6-(1,3-THIAZOL-4-YL)PYRIDINE-3-CARBOXYLICACID	206.014998	1.46857	both	enammol	pluskal_enammol_5002_E13_id
AHVXODVMORVSSK-UHFFFAOYSA-N	AHVXODVMORVSSK	Cc1csc(-c2ccc(C(=O)O)cc2)n1	Cc1csc(-c2ccc(C(=O)O)cc2)n1	4-(4-methyl-1,3-thiazol-2-yl)benzoic acid	4-(4-methyl-1,3-thiazol-2-yl)benzoic acid;933709-38-7;SCHEMBL13680478;AKOS010594967;4-(4-methyl-1,3-thiazol-2-yl)benzoicacid;CS-0252613;EN300-60954;Z803330464	219.0354	2.32728	positive	enammol	pluskal_enammol_5002_E13_id
XDUKSLKUCXNKPD-UHFFFAOYSA-N	XDUKSLKUCXNKPD	O=C(O)CN1CCCCCC1=O	O=C(O)CN1CCCCCC1=O	35048-56-7	35048-56-7;(2-oxoazepan-1-yl)acetic acid;2-(2-oxoazepan-1-yl)acetic acid;(2-Oxo-azepan-1-yl)-acetic acid;(2-Oxo-azepan-1-yl)acetic acid;MLS001002233;SCHEMBL596327;(2-Oxo-1-azepanyl)acetic acid;CHEMBL1886614;2-(2-oxoazepan-1-yl)aceticacid;DTXSID50397396;HMS2683P04;BBL010837;MFCD06357440;STK633684;AKOS000118565;SMR000368756;VS-02703;CS-0222003;EN300-10104;F2124-0572	171.089543	0.4735999999999998	positive	enammol	pluskal_enammol_5002_E13_id
KUNNGQFNJJEPBY-UHFFFAOYSA-N	KUNNGQFNJJEPBY	O=C(O)C1CCCCC1n1cccn1	O=C(O)C1CCCCC1n1cccn1	2-(1H-pyrazol-1-yl)cyclohexane-1-carboxylic acid	"2-(1H-pyrazol-1-yl)cyclohexane-1-carboxylic acid;1343637-49-9;AKOS012372920;CS-0291163;EN300-226805;2-(1H-pyrazol-1-yl)cyclohexane-1-carboxylicacid;2-(1H-pyrazol-1-yl)cyclohexane-1-carboxylic acid hydrochloride;1909347-69-8;""2-pyrazol-1-ylcyclohexane-1-carboxylic acid;hydrochloride"";EN300-268518;Z2471262225;2-(1H-pyrazol-1-yl)cyclohexane-1-carboxylicacidhydrochloride"	194.105528	1.699	positive	enammol	pluskal_enammol_5002_E13_id
WNQKTZKJWJTXGI-UHFFFAOYSA-N	WNQKTZKJWJTXGI	O=C(O)c1cc2c(cc1)oc(C(F)(F)F)n2	O=C(O)c1cc2c(cc1)oc(C(F)(F)F)n2	2-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid	2-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid;1495165-30-4;AKOS019932546;EN300-222408;2-(trifluoromethyl)-1,3-benzoxazole-5-carboxylicacid	231.014328	2.0069600000000003	missing	enammol	pluskal_enammol_5002_E13_id
UPPUXTADODDRDS-UHFFFAOYSA-N	UPPUXTADODDRDS	Nc1nc(C2CC2)c(C(=O)O)s1	Nc1nc(C2CC2)c(C(=O)O)s1	2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylic acid	2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylic acid;1256097-94-5;AKOS022463951;CS-0308427;EN300-119892;2-amino-4-cyclopropyl-1,3-thiazole-5-carboxylicacid;Z1255503514	184.030648	0.8108700000000002	positive	enammol	pluskal_enammol_5002_E13_id
UPBBEZWZHPWDMT-UHFFFAOYSA-N	UPBBEZWZHPWDMT	CCn1nnc(C)c1C(=O)O	CCn1nnc(C)c1C(=O)O	1-ethyl-4-methyl-1H-1,2,3-triazole-5-carboxylic acid	1-ethyl-4-methyl-1H-1,2,3-triazole-5-carboxylic acid;1368116-13-5;3-ethyl-5-methyltriazole-4-carboxylic acid;AKOS022716043;EN300-217526;1-ethyl-4-methyl-1H-1,2,3-triazole-5-carboxylicacid;Z2218555757	155.069477	0.1951999999999999	both	enammol	pluskal_enammol_5002_E13_id
SJUVKSDEXHEPSA-UHFFFAOYSA-N	SJUVKSDEXHEPSA	CCN1CCc2nc3ccccc3c(C(=O)O)c2C1	CCN1CCc2nc3ccccc3c(C(=O)O)c2C1	519150-65-3	519150-65-3;2-Ethyl-1,2,3,4-tetrahydro-benzo[b][1,6]naphthyridine-10-carboxylic acid;2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid;2-ethyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid;MFCD03479190;2-ethyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid;2-Ethyl-1,2,3,4-tetrahydro-benzo[b]-[1,6]naphthyridine-10-carboxylic acid;HMS1402N12;Enamine_003114;DTXSID00368995;AKOS000114843;2-ETHYL-1,2,3,4-TETRAHYDRO-BENZO[B][1,6]NAPHTHYRIDINE-10-CARBOXYLICACID;EN300-00914;SR-01000033932;SR-01000033932-1;Z56838578;2-ethyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylicacid	256.121178	1.71845	both	enammol	pluskal_enammol_5002_E13_id
KJHHLEKGRGFSQH-UHFFFAOYSA-N	KJHHLEKGRGFSQH	O=C(O)c1csc(-c2ccccn2)n1	O=C(O)c1csc(-c2ccccn2)n1	115311-41-6	115311-41-6;2-Pyridin-2-yl-1,3-thiazole-4-carboxylic acid;2-(pyridin-2-yl)-1,3-thiazole-4-carboxylic acid;MFCD07375352;2-(PYRIDIN-2-YL)THIAZOLE-4-CARBOXYLIC ACID;sodium 2-pyridin-2-yl-1,3-thiazole-4-carboxylate;4-Thiazolecarboxylicacid, 2-(2-pyridinyl)-;2-(2-pyridinyl)-4-thiazolecarboxylic acid;2-(2-Pyridinyl)thiazole-4-carboxylic acid;2-(2-PYRIDYL)THIAZOLE-4-CARBOXYLIC ACID;4-THIAZOLECARBOXYLIC ACID, 2-(2-PYRIDINYL)-;SCHEMBL2550713;DTXSID00575965;KJHHLEKGRGFSQH-UHFFFAOYSA-N;AKOS008122049;AB41764;TS-00374;2-(2-pyridinyl)-4-thiazolylcarboxylic acid;CS-0441393;EN300-55653;2-Pyridin-2-yl-1,3-thiazole-4-carboxylicacid;A803413;Z381355610	206.014998	1.4685699999999997	positive	enammol	pluskal_enammol_5002_E14_id
BAZKYDVZODLMSN-UHFFFAOYSA-N	BAZKYDVZODLMSN	Cn1ncc(CCC(=O)O)n1	Cn1ncc(CCC(=O)O)n1	3-(2-methyl-2H-1,2,3-triazol-4-yl)propanoic acid	3-(2-methyl-2H-1,2,3-triazol-4-yl)propanoic acid;1849227-13-9;3-(2-methyltriazol-4-yl)propanoic acid;SCHEMBL21570194;AKOS033787859;EN300-244744;3-(2-methyl-2H-1,2,3-triazol-4-yl)propanoicacid;Z2179938347	155.069477	-0.22241	missing	enammol	pluskal_enammol_5002_E14_id
HOTSEAFYDNWTIS-UHFFFAOYSA-N	HOTSEAFYDNWTIS	CC(C)c1c(C(=O)O)nc(-c2ccccc2)o1	CC(C)c1c(C(=O)O)nc(-c2ccccc2)o1	2-phenyl-5-(propan-2-yl)-1,3-oxazole-4-carboxylic acid	2-phenyl-5-(propan-2-yl)-1,3-oxazole-4-carboxylic acid;939376-87-1;2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylic acid;SCHEMBL2792875;HOTSEAFYDNWTIS-UHFFFAOYSA-N;AKOS000155305;CS-0251546;FT-0733105;EN300-55155;5-isopropyl-2-phenyl-oxazole-4-carboxylic acid;2-phenyl-5-(propan-2-yl)-1,3-oxazole-4-carboxylicacid;Z281876648	231.089543	2.6737600000000006	positive	enammol	pluskal_enammol_5002_E14_id
IYZLKGGASXHCNA-UHFFFAOYSA-N	IYZLKGGASXHCNA	CC1(CCC(=O)O)CCC(=O)N1	CC1(CCC(=O)O)CCC(=O)N1	3-(2-methyl-5-oxopyrrolidin-2-yl)propanoic acid	3-(2-methyl-5-oxopyrrolidin-2-yl)propanoic acid;60769-61-1;AKOS022638255;EN300-123935;3-(2-methyl-5-oxopyrrolidin-2-yl)propanoicacid;Z1262521210	171.089543	0.5199	both	enammol	pluskal_enammol_5002_E14_id
WGODSCYEKWDSAV-UHFFFAOYSA-N	WGODSCYEKWDSAV	COc1cc(F)c(CC(=O)O)cc1	COc1cc(F)c(CC(=O)O)cc1	2-Fluoro-4-methoxyphenylacetic acid	2-Fluoro-4-methoxyphenylacetic acid;883531-28-0;2-(2-fluoro-4-methoxyphenyl)acetic acid;MFCD06800744;(2-fluoro-4-methoxyphenyl)acetic acid;SCHEMBL1142783;DTXSID60598372;WGODSCYEKWDSAV-UHFFFAOYSA-N;CL8760;AKOS005255509;AC-4193;CS-W017011;FS-3074;SY031605;AM20060024;FT-0658022;A21814;EN300-157319;J-509413;Z1201623880	184.053572	0.94428	missing	enammol	pluskal_enammol_5002_E14_id
CRSMRBYEBHOYRM-UHFFFAOYSA-N	CRSMRBYEBHOYRM	Cc1c(C(=O)O)sc(-c2ccccc2)n1	Cc1c(C(=O)O)sc(-c2ccccc2)n1	33763-20-1	33763-20-1;4-methyl-2-phenyl-1,3-thiazole-5-carboxylic acid;4-Methyl-2-phenylthiazole-5-carboxylic acid;4-Methyl-2-phenyl-thiazole-5-carboxylic acid;MFCD00141955;5-thiazolecarboxylic acid, 4-methyl-2-phenyl-;4-methyl-2-phenyl-5-thiazolecarboxylic acid;Maybridge1_008941;2-phenyl-4-methylthiazole-5-carboxylic acid;MLS000716165;SCHEMBL1327631;CHEMBL1374129;HMS566O09;AMY1645;DTXSID70352189;CRSMRBYEBHOYRM-UHFFFAOYSA-N;HMS2644L21;BBL028271;STK862381;AKOS000268957;12F-322S;SMR000277682;SY064092;4-Methyl-2-phenylthiazole-5-carboxylicacid;BB 0238163;CS-0072661;EU-0006662;FT-0680059;EN300-13644;D71256;SR-01000449571;J-515725;SR-01000449571-1;BRD-K20401364-001-07-6;Z90666966;F0804-1563;4-methyl-2-phenyl-1,3-thiazole-5-carboxylic acid, AldrichCPR	219.0354	2.32728	both	enammol	pluskal_enammol_5002_E14_id
YXJIDESZQKFMAO-UHFFFAOYSA-N	YXJIDESZQKFMAO	O=C(O)C1CC(=O)N(c2cc(F)c(Cl)cc2)C1	O=C(O)C1CC(=O)N(c2cc(F)c(Cl)cc2)C1	1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;1270831-90-7;AKOS005959083;CS-0225195;EN300-123088;Z819225942;1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylicacid	257.025499	1.5359900000000002	negative	enammol	pluskal_enammol_5002_E14_id
ITFIWHOJXJIEBU-UHFFFAOYSA-N	ITFIWHOJXJIEBU	O=C(O)Cc1nn(C2CCCC2)cc1	O=C(O)Cc1nn(C2CCCC2)cc1	1260659-07-1	1260659-07-1;2-(1-Cyclopentyl-1H-pyrazol-3-yl)acetic acid;(1-cyclopentyl-1H-pyrazol-3-yl)acetic acid;2-(1-cyclopentylpyrazol-3-yl)acetic acid;MFCD18262428;STL584370;AKOS005169408;2-(1-Cyclopentyl-1H-pyrazol-3-yl)aceticacid;EN300-232619	194.105528	1.57059	positive	enammol	pluskal_enammol_5002_E14_id
ZZSMIPAVTZJPHQ-UHFFFAOYSA-N	ZZSMIPAVTZJPHQ	O=C(O)c1cc(O)c(C(F)(F)F)cc1	O=C(O)c1cc(O)c(C(F)(F)F)cc1	3-hydroxy-4-(trifluoromethyl)benzoic Acid	3-hydroxy-4-(trifluoromethyl)benzoic Acid;126541-87-5;Benzoic acid, 3-hydroxy-4-(trifluoromethyl)-;3-hydroxy-4-trifluoromethylbenzoic acid;SCHEMBL850916;ZZSMIPAVTZJPHQ-UHFFFAOYSA-;DTXSID40449252;MFCD16999826;AKOS025401604;MB25624;3-hydroxy-4-(trifluoromethyl)benzoicAcid;3-hydroxy-4-trifluoro-methylbenzoic acid;3-hydroxy-4-trifluoromethyl-benzoic acid;AC-22671;DS-11909;3-Hydroxy -4-(trifluoromethyl)benzoic acid;CS-0157132;EN300-156428;A929629;Z1269116625;InChI=1/C8H5F3O3/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12/h1-3,12H,(H,13,14)	206.019079	1.53737	negative	enammol	pluskal_enammol_5002_E15_id
UZWWRLXMWHKQLY-UHFFFAOYSA-N	UZWWRLXMWHKQLY	COCc1c(F)ccc(C(=O)O)c1	COCc1c(F)ccc(C(=O)O)c1	4-fluoro-3-(methoxymethyl)benzoic acid	4-fluoro-3-(methoxymethyl)benzoic acid;1333834-34-6;4-fluoro-3-(methoxymethyl)benzoicacid;AKOS012374722;CS-0190825;EN300-82086;E91354;Z1080715154	184.053572	1.56088	missing	enammol	pluskal_enammol_5002_E15_id
WFCLWJHOKCQYOQ-UHFFFAOYSA-N	WFCLWJHOKCQYOQ	CC(=O)N1CCC(C(=O)O)CC1	CC(=O)N1CCC(C(=O)O)CC1	1-Acetylpiperidine-4-carboxylic acid	1-Acetylpiperidine-4-carboxylic acid;25503-90-6;1-Acetyl-4-piperidinecarboxylic acid;1-acetylisonipecotic acid;N-Acetylisonipecotic acid;4-Piperidinecarboxylic acid, 1-acetyl-;1-acetyl-4-piperidine carboxylic acid;MFCD00023706;G4N4ECA9RB;EINECS 247-049-6;N-acetylpiperidine-4-carboxylic acid;Maybridge1_003128;1-Acetylpiperidine-4-carboxylic acid,;UNII-G4N4ECA9RB;N-acetyl isonipecotic acid;n-acetylisonipecotinic acid;SCHEMBL191353;HMS550G04;DTXSID80180192;acetylpiperidine-4-carboxylic acid;1-acetylpiperidin-4-carboxylic acid;1-Acetylpiperidine-4-carboxylicacid;AMY32509;n-acetyl-4-piperidinecarboxylic acid;1_acetylpiperidine_4_carboxylic_acid;4-acetylpiperidine-1-carboxylic acid;BBL022569;CCG-48266;STL170033;l-acetyl-piperidine-4-carboxylic acid;1-acetyl-piperidine-4-carboxylic acid;AKOS000264472;CS-T-00895;SB17852;AC-15315;BP-10288;SY007534;1-Acetylpiperidine-4-carboxylic acid, 97%;CS-0011192;FT-0607294;EN300-18557;5P-083;AQ-358/42531503;Q-103010;SR-01000637821-1;Z85885967;F2190-0008	171.089543	0.3294999999999998	positive	enammol	pluskal_enammol_5002_E15_id
DOZLWQFNBMOKCY-UHFFFAOYSA-N	DOZLWQFNBMOKCY	CC(C)n1cc(C(=O)O)c2ccccc2c1=O	CC(C)n1cc(C(=O)O)c2ccccc2c1=O	1352524-64-1	1352524-64-1;2-Isopropyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid;1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxylic acid;1-oxo-2-propan-2-ylisoquinoline-4-carboxylic acid;2-Isopropyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylicacid;MFCD20535516;STL472219;AKOS016375965;LS-09887;EN300-191913	231.089543	2.6973600000000006	both	enammol	pluskal_enammol_5002_E15_id
CDTCEMOVQWPDDS-UHFFFAOYSA-N	CDTCEMOVQWPDDS	CN1N=C(CC(=O)O)CC1=O	CN1N=C(CC(=O)O)CC1=O	2-(1-methyl-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid	2-(1-methyl-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid;1094269-98-3;2-(1-methyl-5-oxo-4H-pyrazol-3-yl)acetic acid;AKOS009288699;EN300-116708;F93576;Z381006208;2-(1-methyl-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)aceticacid	156.053492	-0.3208000000000002	positive	enammol	pluskal_enammol_5002_E15_id
FANMQHUKZBBELZ-UHFFFAOYSA-N	FANMQHUKZBBELZ	NC(C(=O)O)c1ccc(C(F)(F)F)cc1	NC(C(=O)O)c1ccc(C(F)(F)F)cc1	142012-65-5	"142012-65-5;2-amino-2-(4-(trifluoromethyl)phenyl)acetic acid;2-amino-2-[4-(trifluoromethyl)phenyl]acetic Acid;4-(Trifluoromethyl)-DL-phenylglycine;2-(4-TRIFLUOROMETHYL-PHENYL)-DL-GLYCINE;Benzeneacetic acid, alpha-amino-4-(trifluoromethyl)-;CHEMBL204698;alpha-Amino-4-(Trifluoromethyl)Benzeneacetic Acid;MFCD00665333;2-[4-(Trifluoromethyl)phenyl]glycine;(R)-2-Amino-2-(4-trifluoromethylphenyl)acetic acid;Amino-(4-trifluoromethyl-phenyl)-acetic acid;amino[4-(trifluoromethyl)phenyl]acetic acid;MFCD00236329;Amino-(4-trifluoromethylphenyl)acetic acid;(S)-2-Amino-2-(4-trifluoromethylphenyl)acetic acid;SCHEMBL5225725;DTXSID30380600;AM9154;BDBM50179733;AKOS000171651;AKOS016051348;4L-350S;AB05392;AB06683;AB32968;4-Trifluoromethyl-alpha-carboxybenzylamine;SY007337;CS-0137758;FT-0643339;FT-0643369;a-Amino-4-(trifluoromethyl)benzeneacetic acid;EN300-72092;2-Amino-2-(4-trifluoromethylphenyl)acetic acid;2-amino-2-(4-(trifluoromethyl)phenyl)aceticacid;A807844;Z317024650;2-amino-2-[4-(trifluoromethyl)phenyl]acetic acid hydrochloride;433292-05-8;2-Amino-2-(4-(trifluoromethyl)phenyl)acetic acid hydrochloride;2231023-63-3;2-Amino-2-(4-trifluoromethylphenyl)acetic acid hydrochloride;(S)-2-Amino-2-(4-trifluoromethylphenyl)aceticacidhydrochloride;""2-amino-2-[4-(trifluoromethyl)phenyl]acetic acid;hydrochloride"";Amino-(4-trifluoromethyl-phenyl)-acetic acid hydrochloride;(S)-2-Amino-2-(4-trifluoromethylphenyl)acetic acid hydrochloride;EN300-343431;F85875;2-Amino-2-(4-(trifluoromethyl)phenyl)aceticacidhydrochloride;(R)-2-Amino-2-(4-trifluoromethylphenyl)acetic acid hydrochloride"	219.050713	1.6803800000000002	both	enammol	pluskal_enammol_5002_E15_id
CGOSBKOCNUXOHB-UHFFFAOYSA-N	CGOSBKOCNUXOHB	O=C(O)c1c(-c2cc(C(F)(F)F)ccc2)ocn1	O=C(O)c1c(-c2cc(C(F)(F)F)ccc2)ocn1	5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid	5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid;253315-30-9;220652-95-9;5-(3-(Trifluoromethyl)phenyl)oxazole-4-carboxylic acid;5-(3-TRIFLUOROMETHYLPHENYL)-OXAZOLE-4-CARBOXYLIC ACID;Maybridge3_006607;HMS1449M07;SCHEMBL1167600;DTXSID00372335;MFCD01934489;STK500799;AKOS000266699;IDI1_017994;LS-02248;CS-0308616;EN300-125803;A877622;5-(3-Trifluoromethylphenyl)-oxazole-4-carboxylicacid;5-(3-trifluoromethyl-phenyl)-oxazole-4-carboxylic acid;Z838909264	257.029978	2.56916	negative	enammol	pluskal_enammol_5002_E15_id
KQMAYQYUXRQMSL-UHFFFAOYSA-N	KQMAYQYUXRQMSL	CC(C)n1ncc(C(=O)O)c1C1CC1	CC(C)n1ncc(C(=O)O)c1C1CC1	5-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid	5-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1248355-30-7;5-cyclopropyl-1-propan-2-ylpyrazole-4-carboxylic acid;AKOS010517034;CS-0225124;EN300-122842;A1-30736;5-Cyclopropyl-1-isopropyl-1H-pyrazole-4-carboxylic acid;Z802539838;5-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylicacid	194.105528	1.93018	positive	enammol	pluskal_enammol_5002_E15_id
VWZIPYZDJWDKQC-UHFFFAOYSA-N	VWZIPYZDJWDKQC	CC(C1CC1)n1ncc2cc(C(=O)O)cnc21	CC(C1CC1)n1ncc2cc(C(=O)O)cnc21	1-(1-cyclopropylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid	1-(1-cyclopropylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;926215-72-7;1-(1-cyclopropylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;BMB21572;AKOS000130687;EN300-61864;Z240124182;1-(1-cyclopropylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	231.100777	1.61737	positive	enammol	pluskal_enammol_5002_E16_id
JUXDXJXSMIGCPK-UHFFFAOYSA-N	JUXDXJXSMIGCPK	O=C(O)CNc1cccc(C(F)(F)F)c1	O=C(O)CNc1cccc(C(F)(F)F)c1	349-81-5	349-81-5;2-{[3-(trifluoromethyl)phenyl]amino}acetic acid;2-[3-(trifluoromethyl)anilino]acetic acid;2-[[3-(trifluoromethyl)phenyl]amino]acetic acid;2-((3-(Trifluoromethyl)phenyl)amino)acetic acid;2-([3-(TRIFLUOROMETHYL)PHENYL]AMINO)ACETIC ACID;NSC63254;NCIOpen2_002592;SCHEMBL883366;DTXSID70289729;[3-(trifluoromethyl)phenyl]-glycine;NSC-63254;AKOS000101458;EN300-69328;2-{[3-(trifluoromethyl)phenyl]amino}aceticacid;F73580;Z57254058	219.050713	1.76658	both	enammol	pluskal_enammol_5002_E16_id
QYGBIUJXLVIFCS-UHFFFAOYSA-N	QYGBIUJXLVIFCS	O=C(O)c1c(C(F)(F)F)ccc(O)c1	O=C(O)c1c(C(F)(F)F)ccc(O)c1	5-hydroxy-2-(trifluoromethyl)benzoic acid	5-hydroxy-2-(trifluoromethyl)benzoic acid;1243373-31-0;AKOS017548793;5-hydroxy-2-(trifluoromethyl)benzoicacid;EN300-171219;Z1269156550	206.019079	1.53737	negative	enammol	pluskal_enammol_5002_E16_id
IAMLWIIYRLEEKN-UHFFFAOYSA-N	IAMLWIIYRLEEKN	O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nn1	O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nn1	1-phenyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid	1-phenyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;1221724-12-4;1-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid;SCHEMBL23153553;IAMLWIIYRLEEKN-UHFFFAOYSA-N;DTXSID001172066;AKOS005260323;NCGC00292238-01;CS-0252587;EN300-60864;AB01296146-01;Z955124656;1-phenyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylicacid	257.041211	1.6848699999999996	negative	enammol	pluskal_enammol_5002_E16_id
DWNVRIUKTJNJEI-UHFFFAOYSA-N	DWNVRIUKTJNJEI	O=C(O)c1cc2c(scc2)c(=O)[nH]1	O=C(O)c1cc2c(scc2)c(=O)[nH]1	7-oxo-6H,7H-thieno[2,3-c]pyridine-5-carboxylic acid	7-oxo-6H,7H-thieno[2,3-c]pyridine-5-carboxylic acid;60249-01-6;7-Oxo-6,7-dihydrothieno[2,3-c]pyridine-5-carboxylic acid;7-oxo-6H-thieno[2,3-c]pyridine-5-carboxylic acid;AKOS022644972;CS-0222519;EN300-111457;7-Hydroxythieno[2,3-c]pyridine-5-carboxylic acid	194.999014	1.70456	both	enammol	pluskal_enammol_5002_E16_id
ODPIDTOGVIDBLN-UHFFFAOYSA-N	ODPIDTOGVIDBLN	CC(=O)N1CCCC(C(=O)O)C1	CC(=O)N1CCCC(C(=O)O)C1	1-acetylpiperidine-3-carboxylic acid	1-acetylpiperidine-3-carboxylic acid;2637-76-5;3-Piperidinecarboxylic acid, 1-acetyl-;1-Acetyl-piperidine-3-carboxylic acid;1-ACETYL-3-PIPERIDINECARBOXYLIC ACID;MFCD07348751;MFCD11617910;MFCD11617911;1-acetylnipecotic acid;1-N-Acetylnipecotic Acid;SCHEMBL1344119;ODPIDTOGVIDBLN-UHFFFAOYSA-N;DTXSID001291214;HMS1753O10;STK501953;AKOS000264235;AKOS016344528;SB41312;SB46872;SB46893;AM100595;PS-11610;SY025023;SY100451;SY241638;BB 0262531;CS-0213092;EN300-14752;F18253;1-acetylpiperidine-3-carboxylic acid, AldrichCPR;Z85893766	171.089543	0.3294999999999998	positive	enammol	pluskal_enammol_5002_E16_id
NUHXGWJMJWTPGI-UHFFFAOYSA-N	NUHXGWJMJWTPGI	O=C(O)c1cn(CCO)nc1	O=C(O)c1cn(CCO)nc1	1-(2-Hydroxyethyl)-1H-pyrazole-4-carboxylic acid	1-(2-Hydroxyethyl)-1H-pyrazole-4-carboxylic acid;1006469-47-1;1-(2-hydroxyethyl)pyrazole-4-carboxylic acid;MFCD06804917;SCHEMBL18038382;BBL104352;STL414481;AKOS000184873;KS-7014;CS-0058339;E80926;EN300-230192;1-(2-Hydroxyethyl)-1H-pyrazole-4-carboxylicacid;Z317041794	156.053492	-0.4811100000000003	missing	enammol	pluskal_enammol_5002_E16_id
WIVLMXDHGGRLMP-UHFFFAOYSA-N	WIVLMXDHGGRLMP	CC(Oc1ccc(F)cc1)C(=O)O	CC(Oc1ccc(F)cc1)C(=O)O	2-(4-fluorophenoxy)propanoic acid	2-(4-fluorophenoxy)propanoic acid;2967-70-6;2-(4-Fluorophenoxy)propionic acid;2-(4-Fluoro-phenoxy)-propionic acid;7312-80-3;Propanoic acid, 2-(4-fluorophenoxy)-;4-fluorophenoxypropionic acid;SCHEMBL3081885;2-p-Fluorophenoxypropionic Acid;WIVLMXDHGGRLMP-UHFFFAOYSA-N;2-(p-Fluorophenoxy)propionic acid;HMS1698H15;AR3821;MFCD02295725;STK397552;AKOS000103749;AKOS016050316;AS-45696;CS-0072897;EN300-10993;VU0610063-1;A912574;Z90662162;F3310-0294	184.053572	1.21519	missing	enammol	pluskal_enammol_5002_E16_id
JVHJWGZXOKIVSU-UHFFFAOYSA-N	JVHJWGZXOKIVSU	CC(CC(=O)O)N1CCCC1=O	CC(CC(=O)O)N1CCCC1=O	3-(2-oxopyrrolidin-1-yl)butanoic acid	3-(2-oxopyrrolidin-1-yl)butanoic acid;100911-30-6;DTXSID501267571;3-(2-oxopyrrolidin-1-yl)butanoicacid;AKOS009400038;CS-0243261;beta-Methyl-2-oxo-1-pyrrolidinepropanoic acid;EN300-261653;Z398990432	171.089543	0.4719999999999999	positive	enammol	pluskal_enammol_5002_E17_id
OJOATUNPRXJFJJ-UHFFFAOYSA-N	OJOATUNPRXJFJJ	O=C(O)c1cnc2c(c1)cnn2C1CCCC1	O=C(O)c1cnc2c(c1)cnn2C1CCCC1	1-cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid	1-cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;926262-55-7;1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid;JIK;CHEMBL3457881;BMB26255;AKOS000130196;CS-0252633;EN300-61034;Z240124188;1-cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	231.100777	1.76147	both	enammol	pluskal_enammol_5002_E17_id
RCPCZEHIEZGLER-UHFFFAOYSA-N	RCPCZEHIEZGLER	O=C(O)c1c(OC(F)F)cc(F)cc1	O=C(O)c1c(OC(F)F)cc(F)cc1	2-(difluoromethoxy)-4-fluorobenzoic acid	2-(difluoromethoxy)-4-fluorobenzoic acid;1214347-60-0;SCHEMBL20231752;RCPCZEHIEZGLER-UHFFFAOYSA-N;DTXSID101263234;AKOS033284617;2-Difluoromethoxy-4-fluorobenzoic acid;AT39159;Benzoic acid, 2-(difluoromethoxy)-4-fluoro-;EN300-100874;Z1269193495	206.019079	1.6081800000000002	negative	enammol	pluskal_enammol_5002_E17_id
OGNISQJNVXONKJ-UHFFFAOYSA-N	OGNISQJNVXONKJ	O=C(O)c1cc2cc3c(cc2[nH]1)OCCO3	O=C(O)c1cc2cc3c(cc2[nH]1)OCCO3	59820-87-0	59820-87-0;3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylic acid;SCHEMBL13174693;2H,3H,6H-[1,4]dioxino[2,3-f]indole-7-carboxylic acid;2-carboxy-5,6-ethylenedioxyindole;MFCD08263197;AKOS000320162;SY268887;EN300-15087;Z119990440;3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylicacid	219.053158	0.22935	both	enammol	pluskal_enammol_5002_E17_id
VOWVIUIGYGGTCY-UHFFFAOYSA-N	VOWVIUIGYGGTCY	O=C(O)c1c(CN2C(=O)Cc3ccccc32)cco1	O=C(O)c1c(CN2C(=O)Cc3ccccc32)cco1	3-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]furan-2-carboxylic acid	3-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]furan-2-carboxylic acid;1097140-95-8;3-[(2-oxo-3H-indol-1-yl)methyl]furan-2-carboxylic acid;AKOS008125491;CCG-289054;EN300-69109;Z234896783;3-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]furan-2-carboxylicacid	257.068808	1.52236	both	enammol	pluskal_enammol_5002_E17_id
WHQHEMBHJZAHSB-UHFFFAOYSA-N	WHQHEMBHJZAHSB	O=C(O)c1c[nH]c2c1ccc(Cl)c2	O=C(O)c1c[nH]c2c1ccc(Cl)c2	6-Chloroindole-3-carboxylic acid	6-Chloroindole-3-carboxylic acid;766557-02-2;6-chloro-1H-indole-3-carboxylic acid;76655-02-2;MFCD07776607;1H-Indole-3-carboxylic acid, 6-chloro-;SCHEMBL613332;DTXSID70594007;WHQHEMBHJZAHSB-UHFFFAOYSA-N;AMY32136;6-Chloro-1H-indole-3-carboxylicacid;AKOS005362540;CS-W019457;FS-3067;SY030199;FT-0648709;EN300-60290;A847114;J-518619;Z385446076	195.008706	2.03637	negative	enammol	pluskal_enammol_5002_E17_id
KSQUPSFMOIOYDF-UHFFFAOYSA-N	KSQUPSFMOIOYDF	COc1c(C(=O)O)cnn1C	COc1c(C(=O)O)cnn1C	5-Methoxy-1-methyl-1H-pyrazole-4-carboxylic acid	5-Methoxy-1-methyl-1H-pyrazole-4-carboxylic acid;113100-65-5;5-methoxy-1-methylpyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 5-methoxy-1-methyl-;SCHEMBL8307379;KSQUPSFMOIOYDF-UHFFFAOYSA-N;MFCD20658285;AKOS022905544;CS-0139461;1-methyl-5-methoxypyrazole-4-carboxylic acid;C77453;EN300-227310;5-Methoxy-1-methyl-1H-pyrazole-4-carboxylicacid;Z1262555797	156.053492	-0.3902200000000002	positive	enammol	pluskal_enammol_5002_E17_id
ZZCVUIWOTANGSM-UHFFFAOYSA-N	ZZCVUIWOTANGSM	CC(O)(C(=O)O)c1ccc(F)cc1	CC(O)(C(=O)O)c1ccc(F)cc1	2-(4-Fluorophenyl)-2-hydroxypropionic acid	2-(4-Fluorophenyl)-2-hydroxypropionic acid;81170-13-0;2-(4-fluorophenyl)-2-hydroxypropanoic acid;MFCD11052520;SCHEMBL2769055;DTXSID40439557;ZZCVUIWOTANGSM-UHFFFAOYSA-N;AC6862;AKOS010488933;2-p-fluorophenyl-2-hydroxypropionic acid;AS-65374;SY036082;2-(4-Fluorophenyl)-2-hydroxypropionicacid;CS-0455880;EN300-122326;A915840;Z788000970	184.053572	1.06309	negative	enammol	pluskal_enammol_5002_E17_id
VKOUHIRYZHKQOR-UHFFFAOYSA-N	VKOUHIRYZHKQOR	Cc1cc(C(=O)O)nc(C(F)(F)F)n1	Cc1cc(C(=O)O)nc(C(F)(F)F)n1	6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylic acid	6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;945717-59-9;SCHEMBL3243181;DTXSID501201810;AKOS026727515;EN300-147906;6-Methyl-2-(trifluoromethyl)-4-pyrimidinecarboxylic acid;6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylicacid;6-methyl-2-trifluoromethyl-pyrimidine-4-carboxylic acid;Z1269109356	206.030312	1.33789	negative	enammol	pluskal_enammol_5002_E18_id
OQJFKHOIEIDQHQ-UHFFFAOYSA-N	OQJFKHOIEIDQHQ	Cc1cc(-c2nnc3CCC(C(=O)O)Cn32)ccc1	Cc1cc(-c2nnc3CCC(C(=O)O)Cn32)ccc1	3-(3-methylphenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid	3-(3-methylphenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;1536259-68-3;3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;AKOS020074035;EN300-249171;Z1460172679;3-(3-methylphenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylicacid	257.116427	1.41108	both	enammol	pluskal_enammol_5002_E18_id
UMMKOMVOZQQDRP-UHFFFAOYSA-N	UMMKOMVOZQQDRP	Cn1cncc1C(O)C(=O)O	Cn1cncc1C(O)C(=O)O	1467593-07-2	"1467593-07-2;2-Hydroxy-2-(1-methyl-1H-imidazol-5-yl)acetic acid;AKOS015460885;CS-0300793;EN300-188638;hydroxy(1-methyl-1H-imidazol-5-yl)acetic acid;2-Hydroxy-2-(1-methyl-1H-imidazol-5-yl)aceticacid;2-hydroxy-2-(1-methyl-1H-imidazol-5-yl)acetic acid hydrochloride;1798725-94-6;MFCD28125078;AKOS026740951;EN300-190283;Z1925930260;Hydroxy(1-methyl-1H-imidazol-5-yl)acetic acid hydrochloride;2-hydroxy-2-(1-methyl-1H-imidazol-5-yl)aceticacidhydrochloride;""2-hydroxy-2-(3-methylimidazol-4-yl)acetic acid;hydrochloride"""	156.053492	-0.51661	both	enammol	pluskal_enammol_5002_E18_id
PAGGVGIISKTUBZ-UHFFFAOYSA-N	PAGGVGIISKTUBZ	O=C(O)c1cn(-c2nccs2)nc1	O=C(O)c1cn(-c2nccs2)nc1	1-(1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylic acid	1-(1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylic acid;1247644-96-7;1-(1,3-thiazol-2-yl)pyrazole-4-carboxylic acid;SCHEMBL3777154;AKOS010896717;CS-0232404;EN300-127127;1-(1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylicacid;F8880-7938;Z838906074	195.010247	0.7822799999999999	missing	enammol	pluskal_enammol_5002_E18_id
YYZGIEMWPZXCFA-UHFFFAOYSA-N	YYZGIEMWPZXCFA	CC(C)N1N=C(C(=O)O)CCC1=O	CC(C)N1N=C(C(=O)O)CCC1=O	6-oxo-1-(propan-2-yl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid	6-oxo-1-(propan-2-yl)-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;1251156-75-8;6-oxo-1-propan-2-yl-4,5-dihydropyridazine-3-carboxylic acid;SCHEMBL21384226;BAC15675;AKOS008039379;CS-0259242;EN300-72705;Z86096482;6-oxo-1-(propan-2-yl)-1,4,5,6-tetrahydropyridazine-3-carboxylicacid	184.084792	0.4577999999999999	negative	enammol	pluskal_enammol_5002_E18_id
MXSDEKJNUFFBSR-UHFFFAOYSA-N	MXSDEKJNUFFBSR	O=C(O)c1ccc(CN2CCCC2=O)cc1	O=C(O)c1ccc(CN2CCCC2=O)cc1	4-[(2-oxopyrrolidin-1-yl)methyl]benzoic Acid	4-[(2-oxopyrrolidin-1-yl)methyl]benzoic Acid;852934-02-2;4-((2-Oxopyrrolidin-1-yl)methyl)benzoic acid;SCHEMBL2774412;MXSDEKJNUFFBSR-UHFFFAOYSA-N;HMS1749I10;MFCD06655630;AKOS000263947;BS-14052;4-(2-oxopyrrolidin-1-ylmethyl)benzoic acid;CS-0233072;4-(2-Oxo-pyrrolidin-1-ylmethyl)benzoic acid;4-[(2-oxopyrrolidin-1-yl)methyl]benzoicAcid;EN300-13062;4-[(2-oxo-1-pyrrolidinyl)methyl]benzoic acid;SR-01000068161;SR-01000068161-1;Z89264992	219.089543	1.39778	positive	enammol	pluskal_enammol_5002_E18_id
JBMRPCUQTJIHOR-UHFFFAOYSA-N	JBMRPCUQTJIHOR	CC(C)c1cc(C(=O)O)nn1-c1ccccn1	CC(C)c1cc(C(=O)O)nn1-c1ccccn1	5-(propan-2-yl)-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid	5-(propan-2-yl)-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid;1177330-29-8;5-propan-2-yl-1-pyridin-2-ylpyrazole-3-carboxylic acid;CXB33029;AKOS009151378;CS-0290847;EN300-113896;F75350;Z285225334;5-Isopropyl-1-(pyridin-2-yl)-1h-pyrazole-3-carboxylic acid;5-(propan-2-yl)-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylicacid	231.100777	1.78947	positive	enammol	pluskal_enammol_5002_E18_id
HGQPYEFYBJOTTF-UHFFFAOYSA-N	HGQPYEFYBJOTTF	CC(C)(C(=O)O)N1CCCCC1	CC(C)(C(=O)O)N1CCCCC1	2-methyl-2-(piperidin-1-yl)propanoic acid	"2-methyl-2-(piperidin-1-yl)propanoic acid;802305-49-3;2-methyl-2-piperidin-1-ylpropanoic acid;a,a-Dimethyl-1-piperidineacetic acid;SCHEMBL8827280;a,a-Dimethyl-1-piperidineaceticacid;CHB30549;MFCD05230547;AKOS009986068;BS-12295;CS-0276699;EN300-85726;F78796;2-methyl-2-(piperidin-1-yl)propanoic acid hydrochloride;24007-14-5;""2-methyl-2-piperidin-1-ylpropanoic acid;hydrochloride"";EN300-317311;2-methyl-2-(piperidin-1-yl)propanoicacidhydrochloride"	171.125929	1.3355	positive	enammol	pluskal_enammol_5002_E18_id
IUNGSZMPNLRHAE-UHFFFAOYSA-N	IUNGSZMPNLRHAE	Cc1nn(C)c(C)c1OCC(=O)O	Cc1nn(C)c(C)c1OCC(=O)O	1384713-18-1	1384713-18-1;2-[(trimethyl-1H-pyrazol-4-yl)oxy]acetic acid;2-((1,3,5-Trimethyl-1H-pyrazol-4-yl)oxy)acetic acid;2-(1,3,5-trimethylpyrazol-4-yl)oxyacetic acid;AKOS014895155;CS-0230984;EN300-106452;2-((1,3,5-Trimethyl-1H-pyrazol-4-yl)oxy)aceticacid;Z1266825383;2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)oxy]acetic acid	184.084792	-0.0714900000000001	positive	enammol	pluskal_enammol_5002_E19_id
GWCVJEVNUIDHPH-UHFFFAOYSA-N	GWCVJEVNUIDHPH	Cc1ccccc1N1CC(C(=O)O)CC1=O	Cc1ccccc1N1CC(C(=O)O)CC1=O	56617-44-8	56617-44-8;1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;5-Oxo-1-o-tolyl-pyrrolidine-3-carboxylic acid;5-oxo-1-(o-tolyl)pyrrolidine-3-carboxylic acid;MFCD02197522;Oprea1_164234;Oprea1_651859;MLS000703420;CHEMBL1332875;SCHEMBL11887760;DTXSID10387778;HMS2653M04;BBL008356;STK165184;AKOS000109690;AKOS016036766;BS-4275;SMR000273884;SY079024;BB 0217882;CS-0071848;EU-0077404;FT-0676684;5-oxo-1-o-tolylpyrrolidine-3-carboxylic acid;EN300-36571;D95010;A869886;Z57659349;F0916-2866;1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid, AldrichCPR	219.089543	0.9972	both	enammol	pluskal_enammol_5002_E19_id
MGBWQWATKAXZEU-CHKWXVPMSA-N	MGBWQWATKAXZEU	CC1(C(=O)O)CC2CCC1O2	C[C@]1(C(=O)O)C[C@H]2CC[C@@H]1O2	2243510-63-4	2243510-63-4;(1S,2S,4R)-2-Methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;EN300-6482359;rac-(1R,2R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid	156.078644	1.0286	missing	enammol	pluskal_enammol_5002_E19_id
ZTBRMAQMEWGQHX-UHFFFAOYSA-N	ZTBRMAQMEWGQHX	O=C(O)C1CNc2c(cc(F)cc2)C1	O=C(O)C1CNc2c(cc(F)cc2)C1	6-fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylic acid	6-fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;1369362-36-6;AKOS022697809;CS-0224699;EN300-120510;6-fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylicacid;Z1416178149	195.069557	1.0591800000000002	both	enammol	pluskal_enammol_5002_E19_id
LDUUOMPXBMPVGC-UHFFFAOYSA-N	LDUUOMPXBMPVGC	O=C(O)c1nn(-c2nccc(C(F)(F)F)n2)cc1	O=C(O)c1nn(-c2nccc(C(F)(F)F)n2)cc1	1006492-26-7	1006492-26-7;1-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-3-carboxylic acid;1-(4-(Trifluoromethyl)pyrimidin-2-yl)-1H-pyrazole-3-carboxylic acid;1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;MFCD05861867;STK350023;AKOS000311563;CS-0264333;EN300-92604;1-(4-(Trifluoromethyl)pyrimidin-2-yl)-1H-pyrazole-3-carboxylicacid	258.03646	1.0798699999999997	positive	enammol	pluskal_enammol_5002_E19_id
GHBZCKFXEVHQOO-UHFFFAOYSA-N	GHBZCKFXEVHQOO	CC(C)c1cc(C(=O)O)nn1-c1ccncc1	CC(C)c1cc(C(=O)O)nn1-c1ccncc1	5-(propan-2-yl)-1-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid	5-(propan-2-yl)-1-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid;1177272-21-7;5-propan-2-yl-1-pyridin-4-ylpyrazole-3-carboxylic acid;CXB27221;AKOS009565657;CS-0223171;E89083;EN300-114227;Z431560296;5-(propan-2-yl)-1-(pyridin-4-yl)-1H-pyrazole-3-carboxylicacid	231.100777	1.78947	positive	enammol	pluskal_enammol_5002_E19_id
HLNBKIZJWCGTIO-UHFFFAOYSA-N	HLNBKIZJWCGTIO	Nc1nccc(C(F)(F)F)c1C(=O)O	Nc1nccc(C(F)(F)F)c1C(=O)O	2-AMINO-4-(TRIFLUOROMETHYL)NICOTINIC ACID	2-AMINO-4-(TRIFLUOROMETHYL)NICOTINIC ACID;1227489-68-0;2-AMINO-4-(TRIFLUOROMETHYL)PYRIDINE-3-CARBOXYLIC ACID;2-Amino-4-trifluoromethyl-nicotinic acid;MFCD16606257;3-Pyridinecarboxylic acid, 2-amino-4-(trifluoromethyl)-;SCHEMBL15880100;AKOS024260939;AB70916;DS-8323;SY156150;CS-0155547;FT-0731507;C71867;EN300-135200;2-AMINO-4-(TRIFLUOROMETHYL)NICOTINICACID;A927419;Z1269243763	206.030312	0.8907700000000001	both	enammol	pluskal_enammol_5002_E19_id
HLKVBGQOAFMPSP-UHFFFAOYSA-N	HLKVBGQOAFMPSP	CC1(C)CCC(C)(CC(=O)O)N1	CC1(C)CCC(C)(CC(=O)O)N1	2-(2,5,5-trimethylpyrrolidin-2-yl)acetic acid	2-(2,5,5-trimethylpyrrolidin-2-yl)acetic acid;82830-90-8;AT33839;2-(2,5,5-trimethylpyrrolidin-2-yl)aceticacid;EN300-233897	171.125929	1.3818	positive	enammol	pluskal_enammol_5002_E19_id
ORQXBVXKBGUSBA-MRVPVSSYSA-N	ORQXBVXKBGUSBA	NC(CC1CCCCC1)C(=O)O	N[C@H](CC1CCCCC1)C(=O)O	58717-02-5	58717-02-5;(R)-2-amino-3-cyclohexylpropanoic acid;H-D-CHA-OH;3-Cyclohexyl-D-alanine;(2R)-2-amino-3-cyclohexylpropanoic acid;D-3-Cyclohexylalanine;(R)-2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID;(R)-D-CYCLOHEXYLALANINE;3-Cyclohexylalanine, D-;CX76B5H6YN;CHEMBL441123;(R)-3-Cyclohexylalanine;MFCD00153485;BETA-CYCLOHEXYL-D-ALANINE;H-D-Cha-OH  HCl;h-D-cha-oh, AldrichCPR;UNII-CX76B5H6YN;SCHEMBL503347;H--Cyclohexyl-D-Ala-OH HCl;ORQXBVXKBGUSBA-MRVPVSSYSA-N;.BETA.-CYCLOHEXYL-D-ALANINE;CS-B1050;BDBM50179724;AKOS016842822;(R)-2-amino-3-cyclohexylpropanoicacid;DS-2120;(R)-alpha-aminocyclohexanepropionic acid;AC-25313;HY-60040;(2R)-2-azanyl-3-cyclohexyl-propanoic acid;C2659;EN300-199910;A831989;Q27467924;Z995228686;CYCLOHEXANEPROPANOIC ACID, ALPHA-AMINO-, (ALPHAR)-;CYCLOHEXANEPROPANOIC ACID, .ALPHA.-AMINO-, (.ALPHA.R)-	171.125929	1.3687	positive	enammol	pluskal_enammol_5002_E20_id
QJFKGTPZZBLCJY-UHFFFAOYSA-N	QJFKGTPZZBLCJY	O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21	O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21	[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid	[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid;2-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-1-yl]acetic acid;763147-58-6;2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid;2-(2-(Thiazol-4-yl)-1H-benzo[d]imidazol-1-yl)acetic acid;MLS000058619;CHEMBL1403557;DTXSID90388203;HMS2381F09;MFCD06655316;AKOS006033977;WAY-645673;BS-24493;SMR000068253;CS-0213043;EN300-12369;Z85920650;2-(2-(Thiazol-4-yl)-1H-benzo[d]imidazol-1-yl)aceticacid;9BY	259.041548	-0.4796399999999998	both	enammol	pluskal_enammol_5002_E20_id
OBPPDXQBSPJLET-UHFFFAOYSA-N	OBPPDXQBSPJLET	CCC(=O)N1CCc2c1ccc(C(=O)O)c2	CCC(=O)N1CCc2c1ccc(C(=O)O)c2	1-Propionylindoline-5-carboxylic acid	1-Propionylindoline-5-carboxylic acid;1094303-82-8;1-propanoyl-2,3-dihydro-1H-indole-5-carboxylic acid;1-propanoyl-2,3-dihydroindole-5-carboxylic acid;1-Propionylindoline-5-carboxylicacid;MFCD11177687;AKOS004911070;SB65701;EN300-44824;Z224233006	219.089543	1.19387	positive	enammol	pluskal_enammol_5002_E20_id
NSNRGOHLAHURBS-RRKCRQDMSA-N	NSNRGOHLAHURBS	O=C(O)C1CCC2CCC1O2	O=C(O)[C@@H]1CC[C@H]2CC[C@H]1O2	EN300-6486678	EN300-6486678;Z3327103110;rac-(1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylic acid	156.078644	1.0286	missing	enammol	pluskal_enammol_5002_E20_id
IGOFZBKTHGDWHV-UHFFFAOYSA-N	IGOFZBKTHGDWHV	O=C(O)c1c(F)ccc2c1CNCC2	O=C(O)c1c(F)ccc2c1CNCC2	1989671-77-3	"1989671-77-3;7-Fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid;EN300-299291;7-Fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylicacid;7-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid hydrochloride;1989671-78-4;""7-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid;hydrochloride"";AKOS033948832;EN300-306152;Z2573151317;7-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylicacidhydrochloride"	195.069557	1.00547	positive	enammol	pluskal_enammol_5002_E20_id
DPYUWQXDKQQQRE-UHFFFAOYSA-N	DPYUWQXDKQQQRE	O=C(O)CN1C(=O)c2c(cncc2)C1=O	O=C(O)CN1C(=O)c2c(cncc2)C1=O	36239-69-7	36239-69-7;(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)acetic acid;2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)acetic acid;2-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}acetic acid;MFCD03452532;2-(1,3-Dioxo-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)acetic acid;SCHEMBL8893411;DPYUWQXDKQQQRE-UHFFFAOYSA-N;DTXSID801182473;1,3-dihydro-1,3-dioxo-2H-Pyrrolo[3,4-c]pyridine-2-acetic acid;Acetic acid, (1,3-dioxo-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-;BBL010452;STK719742;AKOS002119058;VS-02510;CS-0214669;EU-0066040;FT-0766289;EN300-186544;F0918-7873;Z1123701579;2-(1,3-Dioxo-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)aceticacid	206.032757	-0.3472200000000001	both	enammol	pluskal_enammol_5002_E20_id
DLBDAPLFRGILPT-UHFFFAOYSA-N	DLBDAPLFRGILPT	COC12CCC(C(=O)O)(CC1)CC2	COC12CCC(C(=O)O)(CC1)CC2	4-Methoxybicyclo[2.2.2]octane-1-carboxylic acid	4-Methoxybicyclo[2.2.2]octane-1-carboxylic acid;773-34-2;MFCD20638615;Bicyclo[2.2.2]octane-1-carboxylic acid, 4-methoxy-;SCHEMBL2138861;DTXSID60509342;DLBDAPLFRGILPT-UHFFFAOYSA-N;AKOS022641668;KS-10154;SY043186;CS-0092254;FT-0718779;EN300-203071;P20942;4-Methoxybicyclo[2.2.2]octane-1-carboxylicacid;A903552	184.109944	1.8104	missing	enammol	pluskal_enammol_5002_E20_id
CMJKZRUOCIQZHG-UHFFFAOYSA-N	CMJKZRUOCIQZHG	Cn1nc(C(F)F)c2c1sc(C(=O)O)c2	Cn1nc(C(F)F)c2c1sc(C(=O)O)c2	3-(difluoromethyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid	3-(difluoromethyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid;1339640-88-8;3-(difluoromethyl)-1-methylthieno[2,3-c]pyrazole-5-carboxylic acid;AKOS012188428;EN300-187310;Z1033283132;3-(difluoromethyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylicacid	232.011805	1.73276	negative	enammol	pluskal_enammol_5002_E20_id
GTUZLDBHHIBAQG-UHFFFAOYSA-N	GTUZLDBHHIBAQG	O=C(O)CCC1=NCCCN1	O=C(O)CCC1=NCCCN1	3-(1,4,5,6-tetrahydropyrimidin-2-yl)propanoic acid	3-(1,4,5,6-tetrahydropyrimidin-2-yl)propanoic acid;740051-23-4;SCHEMBL17234473;AKOS024050842;EN300-171214;3-(1,4,5,6-tetrahydropyrimidin-2-yl)propanoicacid	156.089878	0.2429999999999999	positive	enammol	pluskal_enammol_5002_E21_id
LQAKNSJXZVNHPI-UHFFFAOYSA-N	LQAKNSJXZVNHPI	O=C(O)C1CCCN1C1CCNC1	O=C(O)C1CCCN1C1CCNC1	1-(pyrrolidin-3-yl)pyrrolidine-2-carboxylic acid	1-(pyrrolidin-3-yl)pyrrolidine-2-carboxylic acid;1431861-79-8;1-pyrrolidin-3-ylpyrrolidine-2-carboxylic acid;AKOS022704428;EN300-63931;1-(pyrrolidin-3-yl)pyrrolidine-2-carboxylicacid;Z991517158;[1,3'-bipyrrolidine]-2-carboxylic acid	184.121178	-0.1026999999999999	positive	enammol	pluskal_enammol_5002_E21_id
XMFACEUEFDPCDJ-UHFFFAOYSA-N	XMFACEUEFDPCDJ	O=C(O)c1ccc(CN2CCCC2)o1	O=C(O)c1ccc(CN2CCCC2)o1	400750-49-4	400750-49-4;5-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid;5-Pyrrolidin-1-ylmethyl-furan-2-carboxylic acid;5-(pyrrolidin-1-ylmethyl)-2-furoic acid;MFCD01821233;5-(1-pyrrolidinylmethyl)-2-furoic acid;5-pyrrolidin-1-ylmethylfuran-2-carboxylic acid;5-[(Pyrrolidin-1-yl)methyl]furan-2-carboxylic acid;2-Furancarboxylic acid,5-(1-pyrrolidinylmethyl)-;BAS 10157048;SANTALYLACETATE;Oprea1_017284;Oprea1_317930;SCHEMBL546627;DTXSID10355573;BBL037982;STK298713;AKOS000103083;SB61280;BB 0220690;CS-0262787;FT-0644583;5-pyrrolidin-1ylmethylfuran-2-carboxylic acid;EN300-83723;A824902;5-(pyrrolidin-1-ium-1-ylmethyl)furan-2-carboxylate;F1981-0043;Z359351252	195.089543	1.46418	positive	enammol	pluskal_enammol_5002_E21_id
DXJBYRXLJZHDBI-UHFFFAOYSA-N	DXJBYRXLJZHDBI	Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)O)o1	Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)O)o1	5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid	5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid;1118787-13-5;5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxylic acid;AKOS009548591;EN300-42360;AB00998601-01;Z425822366;5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylicacid	259.051444	0.8532900000000001	negative	enammol	pluskal_enammol_5002_E21_id
XFQAPMOKQJFOMK-UHFFFAOYSA-N	XFQAPMOKQJFOMK	CN(C)S(=O)(=O)c1cn(C)c(C(=O)O)c1	CN(C)S(=O)(=O)c1cn(C)c(C(=O)O)c1	4-(dimethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylic acid	4-(dimethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylic acid;937613-15-5;4-(dimethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid;AKOS000136230;CS-0232669;EN300-128013;Z319550626;4-(dimethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylicacid	232.051778	-0.18912	both	enammol	pluskal_enammol_5002_E21_id
HBGKWFINXLTIAP-UHFFFAOYSA-N	HBGKWFINXLTIAP	O=C(O)c1c(-c2cocc2)ccc(F)c1	O=C(O)c1c(-c2cocc2)ccc(F)c1	5-fluoro-2-(furan-3-yl)benzoic acid	5-fluoro-2-(furan-3-yl)benzoic acid;1339173-68-0;SCHEMBL15630470;5-fluoro-2-(furan-3-yl)benzoicacid;AKOS013264000;CS-0238095;EN300-189829;F2167-4480;Z1179935340	206.037922	2.34917	negative	enammol	pluskal_enammol_5002_E21_id
YUNHOVXBDRYDFL-UHFFFAOYSA-N	YUNHOVXBDRYDFL	CC(=O)N1CCCc2c1ccc(C(=O)O)c2	CC(=O)N1CCCc2c1ccc(C(=O)O)c2	1-acetyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid	1-acetyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid;51552-85-3;1-acetyl-3,4-dihydro-2H-quinoline-6-carboxylic Acid;SCHEMBL20894496;BCA55285;MFCD11180946;AKOS009310081;SY142819;CS-0231130;EN300-107178;1-acetyl-1,2,3,4-tetrahydroquinoline-6-carboxylicacid;Z381405292	219.089543	1.19387	positive	enammol	pluskal_enammol_5002_E21_id
UGJMXCAKCUNAIE-UHFFFAOYSA-N	UGJMXCAKCUNAIE	NCC1(CC(=O)O)CCCCC1	NCC1(CC(=O)O)CCCCC1	gabapentin	"gabapentin;60142-96-3;Neurontin;Gabapentine;1-(Aminomethyl)cyclohexaneacetic acid;Aclonium;2-[1-(aminomethyl)cyclohexyl]acetic acid;Gabapetin;Gabapentinum;2-(1-(aminomethyl)cyclohexyl)acetic acid;Cyclohexaneacetic acid, 1-(aminomethyl)-;Fanatrex;Gabapentino;Gralise;Serada;(1-Aminomethyl-cyclohexyl)-acetic acid;Goe-3450;[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID;C9H17NO2;gabapentina;Go 3450;CI-945;DM-1796;GOE 2450;GOE 3450;CI 945;1-(Aminomethyl)-cyclohexaneacetic acid;Gabapentin-D10;Gabarone;DM-5689;CHEMBL940;NSC-742194;""GABAPENTIN; NEURONTIN"";6CW7F3G59X;DTXSID0020074;CHEBI:42797;Gabapentino [Spanish];NSC-759254;Gabapentine [INN-French];Gabapentinum [INN-Latin];NCGC00015466-08;Gabapen;Gabapentino [INN-Spanish];Vultin;CAS-60142-96-3;Gabapentin GR;DTXCID5074;GBN;gabapentinium;gabapentin (Neurontin);Neuontin;Sefelsa;Therapentin-90;Neurontin (TN);1126623-20-8;CCRIS 7210;HSDB 7364;SR-01000000019;EINECS 262-076-3;MFCD00865286;BRN 2359739;UNII-6CW7F3G59X;Neurentin;Gabapentin-ER;Novo-Gabapentine;Gabapentin, solid;Gabapentin [USAN:USP:INN:BAN];DDS-2003;Prestwick_151;1-(Aminomethyl)cyclohexaneaceticAcid;Gralise (TN);CARBATIN;GABAPETINE;Tocris-0806;GABAPENTIN [MI];Lopac-G-154;GABAPENTIN [INN];GABAPENTIN [JAN];Prestwick0_000861;Prestwick1_000861;Prestwick2_000861;Prestwick3_000861;GABAPENTIN [HSDB];GABAPENTIN [USAN];G-154;GABAPENTIN [VANDF];GABAPENTIN [MART.];SCHEMBL8343;GABAPENTIN [USP-RS];GABAPENTIN [WHO-DD];Lopac0_000582;BSPBio_000901;Gabapentin (JAN/USP/INN);MLS000069358;BIDD:GT0656;SPBio_002822;BPBio1_000993;GTPL5483;GABAPENTIN [EP IMPURITY];GABAPENTIN [ORANGE BOOK];GABAPENTIN [EP MONOGRAPH];GABAPENTIN [USP MONOGRAPH];HMS1570N03;HMS2089J03;HMS2097N03;HMS2236O03;HMS3261F06;HMS3650A20;HMS3714N03;1-aminomethyl cyclohexaneacetic acid;1-aminomethylcyclohexane acetic acid;ACT03340;BCP25698;HY-A0057;1-(aminomethyl)cyclohexanacetic acid;Tox21_110157;Tox21_500582;BBL010794;BDBM50080153;NSC742194;s2133;STK598009;1-(aminomethyl)cyclohexyl-acetic Acid;1-amino methyl cyclohexane-acetic acid;AKOS000280865;Tox21_110157_1;1-Aminomethyl-1cyclohexane-acetic acid;AB07485;AC-1485;CCG-204671;CS-1545;DB00996;KS-1064;LP00582;NSC 742194;NSC 759254;SDCCGSBI-0050564.P002;1-aminomethyl-1-cyclohexane-acetic acid;NCGC00015466-01;NCGC00015466-02;NCGC00015466-03;NCGC00015466-04;NCGC00015466-05;NCGC00015466-06;NCGC00015466-07;NCGC00015466-09;NCGC00015466-11;NCGC00015466-27;NCGC00016891-01;NCGC00021545-02;NCGC00021545-04;NCGC00021545-05;NCGC00261267-01;SMR000058311;SBI-0206904.P001;AM20070538;EU-0100582;FT-0626586;FT-0668920;G0318;EN300-52516;C07018;D00332;Gabapentin 100 microg/mL in Acetonitrile:Methanol;L000733;Q410352;SR-01000000019-2;SR-01000000019-6;SR-01000000019-11;Z336079954;Gabapentin, European Pharmacopoeia (EP) Reference Standard;Gabapentin, United States Pharmacopeia (USP) Reference Standard;""Gabapentin, Pharmaceutical Secondary Standard; Certified Reference Material"""	171.125929	1.3702999999999994	positive	enammol	pluskal_enammol_5002_E21_id
KYZMXUFJGWTSOX-UHFFFAOYSA-N	KYZMXUFJGWTSOX	Cc1cc2c(cc1)scc2CC(=O)O	Cc1cc2c(cc1)scc2CC(=O)O	1735-12-2	1735-12-2;2-(5-methyl-1-benzothiophen-3-yl)acetic acid;Benzo(b)thiophene-3-acetic acid, 5-methyl-;(5-Methyl-benzo(b)thiophen-3-yl)acetic acid;2-(5-methylbenzo[b]thiophen-3-yl)acetic acid;5-Methylbenzo(b)thiophene-3-acetic acid;Benzo[b]thiophene-3-acetic acid, 5-methyl-;5-methylbenzo[b]thiophene-3-acetic acid;(5-Methyl-1-benzothien-3-yl)acetic acid;BRN 1243408;C11H10O2S;5-18-06-00472 (Beilstein Handbook Reference);SCHEMBL1520186;BDBM81421;DTXSID20169623;KYZMXUFJGWTSOX-UHFFFAOYSA-N;HMS1700P03;BAA73512;AKOS000505915;(5-Methylbenzo(b)thien-3-yl)acetic acid;(5-Methyl-1-benzothien-3-yl)acetic acid #;CS-0222423;FT-0715230;2-(5-methylbenzo[b]thiophen-3-yl)aceticacid;EN300-111086;AM-944/40947651;F3277-0671;Z220564772	206.040151	2.29898	both	enammol	pluskal_enammol_5002_E22_id
MHWLWQUZZRMNGJ-UHFFFAOYSA-N	MHWLWQUZZRMNGJ	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	nalidixic acid	nalidixic acid;389-08-2;Nalidixate;Nalidixin;Nevigramon;Uronidix;NegGram;Innoxalon;Nalidixan;Nalitucsan;Sicmylon;Unaserus;Nalidic acid;Nalidixinic acid;Wintomylon;Dixiben;Dixinal;Jicsron;Nalurin;Naxuril;Nogram;Urisal;Cybis;Nalix;1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid;Uroman;Nalidicron;Betaxina;Kusnarin;Narigix;Nicelate;Specifen;Specifin;Uralgin;Uriclar;Urodixin;Negram;Poleon;Uriben;Uroneg;Uropan;Acide nalidixique;Eucistin;Acide nalidixico;Acido nalidixico;NSC-82174;Acidum nalidixicum;1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;WIN 18,320;Nalidixane;1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;3-Carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one;NCI-C56199;1,4-Dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-;3-Carboxy-1-ethyl-7-methyl-1,8-naphthidin-4-one;MFCD00006884;1-Ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid;1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure;Nalidixic acid (NegGram);WIN-18320;MLS000028504;3B91HWA56M;Acide 1-etil-7-metil-1,8-naftiridin-4-one-3-carbossilico;Win 18320;DTXSID3020912;CHEBI:100147;1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid;NSC82174;NCGC00018181-08;SMR000058264;Wintron;Acido nalidissico;Nalidixic acid 100 microg/mL in Acetonitrile;Acido nalidissico [DCIT];Acide nalidixico [Italian];Acide nalidixique [French];DTXCID70912;Nalidixic;Acide nalidixique [INN-French];Acido nalidixico [INN-Spanish];Acidum nalidixicum [INN-Latin];CAS-389-08-2;NegGram (TN);CCRIS 2365;HSDB 3241;EINECS 206-864-7;BRN 0750515;UNII-3B91HWA56M;Innoxalomn;Eucisten;nalidixic-acid;SR-01000003086;1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure [German];Acide 1-etil-7-metil-1,8-naftiridin-4-one-3-carbossilico [Italian];NALIDIXICACID;WIN 183203;CHEMBL5;Spectrum_000918;Nalidixic acid [USAN:USP:INN:BAN:JAN];Maybridge1_007101;Opera_ID_1064;Prestwick0_000187;Prestwick1_000187;Prestwick2_000187;Prestwick3_000187;Spectrum2_001360;Spectrum3_000075;Spectrum4_000817;Spectrum5_001540;1,4-Dihydro-1-ethyl-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid;Nalidixic acid, >=98%;UPCMLD-DP129;N-1200;NALIDIXIC ACID [MI];NCIOpen2_004342;Lopac0_000837;Oprea1_010545;SCHEMBL21736;BSPBio_000113;BSPBio_001889;KBioGR_001333;KBioSS_001398;NALIDIXIC ACID [INN];NALIDIXIC ACID [JAN];5-25-07-00384 (Beilstein Handbook Reference);MLS001148578;MLS002303041;MLS004820190;MLS006011875;1-ethyl-7-methyl-4-oxo-1;BIDD:GT0529;DivK1c_000058;NALIDIXIC ACID [HSDB];NALIDIXIC ACID [USAN];SPECTRUM1500756;SPBio_001579;SPBio_002034;NALIDIXIC ACID [VANDF];BPBio1_000125;NALIDIXIC ACID [MART.];NALIDIXIC ACID [WHO-DD];UPCMLD-DP129:001;BDBM21691;HMS500C20;HMS561K17;KBio1_000058;KBio2_001398;KBio2_003966;KBio2_006534;KBio3_001109;NINDS_000058;HMS1921G10;HMS2092K04;HMS2232H24;HMS3259O13;HMS3374G11;HMS3656K05;Pharmakon1600-01500756;Nalidixic acid (JP17/USP/INN);Nalidixic acid, analytical standard;ALBB-021275;HY-B0398;Tox21_110835;Tox21_201477;Tox21_302754;BBL012279;CCG-39298;NALIDIXIC ACID [EP IMPURITY];NALIDIXIC ACID [ORANGE BOOK];NSC757432;STK735579;NALIDIXIC ACID [USP IMPURITY];1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxilic acid;AKOS000120074;Tox21_110835_1;DB00779;NC00494;NSC-757432;SDCCGSBI-0050814.P004;IDI1_000058;NCGC00018181-01;NCGC00018181-02;NCGC00018181-03;NCGC00018181-04;NCGC00018181-05;NCGC00018181-06;NCGC00018181-07;NCGC00018181-09;NCGC00018181-10;NCGC00018181-12;NCGC00018181-13;NCGC00021730-03;NCGC00021730-04;NCGC00021730-05;NCGC00021730-06;NCGC00021730-07;NCGC00256581-01;NCGC00259028-01;AS-13289;NCI60_041807;SMR004703506;WLN: T66 BN EV JNJ B2 DVQ I1;SBI-0050814.P003;DB-049349;Nalidixic acid 1000 microg/mL in Methanol;1, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-;BB 0242389;FT-0603390;N0490;S2328;SW219624-1;1-Ethyl-1,8-naphthyridine-3-carboxilic acid;1-Ethyl-1,8-naphthyridine-3-carboxylic acid;EN300-20573;VU0239598-6;C05079;D00183;D91720;Nalidixic acid, meets USP testing specifications;Q281082;SR-01000003086-4;SR-01000003086-6;BRD-K47886988-323-03-0;Nalidixic acid, Antibiotic for Culture Media Use Only;SR-01000003086-10;F0850-6751;Z104478940;1-Ethyl-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid;1-ethyl-7-methyl-4-oxo-[1,8]naphthyridine-3-carboxylic acid;Nalidixic acid, European Pharmacopoeia (EP) Reference Standard;Nalidixic acid, United States Pharmacopeia (USP) Reference Standard;1,8-Naphthyridine-3-carboxylic acid,1-ethyl-1,4-dihydro-7-methyl-4-oxo-;1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naph thyridine-3-carboxylic acid;N-benzyl-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide	232.084792	1.7850699999999995	positive	enammol	pluskal_enammol_5002_E22_id
HJZLEGIHUQOJBA-UHFFFAOYSA-N	HJZLEGIHUQOJBA	O=C(O)CCC1CCCCC1	O=C(O)CCC1CCCCC1	3-Cyclohexylpropanoic acid	"3-Cyclohexylpropanoic acid;701-97-3;Cyclohexanepropionic acid;3-Cyclohexylpropionic acid;Cyclohexanepropanoic acid;3-Cyclohexanepropionic acid;CYCLOHEXANE PROPIONIC ACID;3-cyclohexyl-propionic acid;MFCD00001527;U36W9HNV6D;NSC-404945;UNII-U36W9HNV6D;EINECS 211-861-9;NSC 404945;2ay2;AI3-14244;Cyclohexane-propionic acid;3-Cyclohexylpropionic ccid;3-cyclohexanepropanoic acid;EC 211-861-9;3-cyclohexyl propionic acid;NCIOpen2_009355;cyclohexylethylcarboxylic acid;SCHEMBL391087;.beta.-Cyclohexylpropionic acid;DTXSID6061028;AMY3571;3-Cyclohexanepropionic acid, 99%;BCP30878;BBL001405;NSC404945;STL120484;AKOS000120080;CS-W018002;DB02242;AC-18300;CXP;SY035577;TS-02075;FT-0615570;EN300-20695;H10698;A866655;W-104565;""3-Cyclohexylpropanoic acid;3-Cyclohexyl propionic acid"";Q27093281;F2191-0095;Z104479892;""3-Cyclohexanepropionic acid; 3-Cyclohexanepropanoic Acid;3-Cyclohexylpropionic Acid"""	156.11503	2.4315000000000007	missing	enammol	pluskal_enammol_5002_E22_id
HMIVWYKUWSESLC-UHFFFAOYSA-N	HMIVWYKUWSESLC	Cc1c(C(=O)Nc2c(C)cccc2C(=O)O)occ1	Cc1c(C(=O)Nc2c(C)cccc2C(=O)O)occ1	3-methyl-2-(3-methylfuran-2-amido)benzoic acid	3-methyl-2-(3-methylfuran-2-amido)benzoic acid;926254-61-7;3-methyl-2-[(3-methylfuran-2-carbonyl)amino]benzoic acid;AKOS000129665;CS-0345376;EN300-52732;3-methyl-2-(3-methylfuran-2-amido)benzoicacid;3-Methyl-2-(3-methylfuran-2-carboxamido)benzoic acid	259.084458	2.24749	missing	enammol	pluskal_enammol_5002_E22_id
FWALJUXKWWBNEO-UHFFFAOYSA-N	FWALJUXKWWBNEO	O=C(O)CNc1ccc(Cl)cc1	O=C(O)CNc1ccc(Cl)cc1	5465-90-7	5465-90-7;n-(4-chlorophenyl)glycine;2-[(4-chlorophenyl)amino]acetic acid;2-((4-chlorophenyl)amino)acetic acid;2-(4-chloroanilino)acetic acid;2-(4-chlorophenylamino)acetic acid;MFCD00462901;p-chlorophenylglycine;(4-chlorophenyl)glycine;(4-chloro-phenylamino)-acetic acid;NSC25860;p-chloroanilinoacetic acid;SCHEMBL159434;DTXSID00282445;FWALJUXKWWBNEO-UHFFFAOYSA-N;AMY33524;2-((4-chlorophenyl)amino)aceticacid;NSC-25860;AKOS000101388;LS-07015;CS-0205024;EN300-44970;F3308-1184;Z274534702	185.024356	1.45589	both	enammol	pluskal_enammol_5002_E22_id
UHYLPLBJEKZQHO-UHFFFAOYSA-N	UHYLPLBJEKZQHO	CC(C)(C)Oc1nccc(C(=O)O)c1	CC(C)(C)Oc1nccc(C(=O)O)c1	2-(tert-butoxy)pyridine-4-carboxylic acid	2-(tert-butoxy)pyridine-4-carboxylic acid;1039950-66-7;2-[(2-methylpropan-2-yl)oxy]pyridine-4-carboxylic acid;AKOS009261616;AT18140;2-(TERT-BUTOXY)ISONICOTINIC ACID;2-(tert-butoxy)pyridine-4-carboxylicacid;CS-0308544;EN300-123882	195.089543	1.43998	missing	enammol	pluskal_enammol_5002_E22_id
YXQOVXILWFIANY-VIFPVBQESA-N	YXQOVXILWFIANY	CC(N)(C(=O)O)C1CCCCC1	C[C@@](N)(C(=O)O)C1CCCCC1	(2S)-2-amino-2-cyclohexylpropanoic acid	(2S)-2-amino-2-cyclohexylpropanoic acid;30358-61-3;SCHEMBL1273088;AKOS026728716;(2S)-2-amino-2-cyclohexylpropanoicacid;EN300-131450;Z1255393546	171.125929	1.3686999999999996	positive	enammol	pluskal_enammol_5002_E22_id
YDHZYLRZZVNOCU-UHFFFAOYSA-N	YDHZYLRZZVNOCU	O=C(O)CNC(=O)c1cc2c(cc1)CCC2	O=C(O)CNC(=O)c1cc2c(cc1)CCC2	2-(2,3-dihydro-1H-inden-5-ylformamido)acetic acid	2-(2,3-dihydro-1H-inden-5-ylformamido)acetic acid;1016708-59-0;2-(2,3-dihydro-1H-indene-5-carbonylamino)acetic acid;AKOS000165550;CS-0257277;EN300-66783;2-(2,3-dihydro-1H-inden-5-ylformamido)aceticacid;Z85886954;2-[(2,3-dihydro-1H-inden-5-yl)formamido]acetic acid	219.089543	0.8255699999999999	both	enammol	pluskal_enammol_5002_E22_id
NSDVLRONTCKCPY-UHFFFAOYSA-N	NSDVLRONTCKCPY	O=C(O)CNc1ccccc1Cl	O=C(O)CNc1ccccc1Cl	2-[(2-chlorophenyl)amino]acetic acid	2-[(2-chlorophenyl)amino]acetic acid;N-(2-chlorophenyl)glycine;6961-49-5;2-(2-chloroanilino)acetic acid;2-((2-Chlorophenyl)amino)acetic acid;NSC63256;NCIOpen2_000290;racemic 2-chlorophenylglycine;(2-chloroanilino)acetic acid;SCHEMBL158175;DTXSID80289730;2-(2-chlorophenylamino)acetic acid;2-((2-Chlorophenyl)amino)aceticacid;NSC 63256;NSC-63256;AKOS000101386;BS-29429;CS-0206421;EN300-49884;E70332;OCP_186.0317_15.9;Q63398114;Z274534698	185.024356	1.45589	both	enammol	pluskal_enammol_5002_F3_id
AWWKWKCSQKWENM-UHFFFAOYSA-N	AWWKWKCSQKWENM	CC(C)(C)Oc1ncc(C(=O)O)cc1	CC(C)(C)Oc1ncc(C(=O)O)cc1	6-(tert-butoxy)pyridine-3-carboxylic acid	6-(tert-butoxy)pyridine-3-carboxylic acid;1039902-71-0;6-[(2-methylpropan-2-yl)oxy]pyridine-3-carboxylic acid;6-tert-butoxynicotinic acid;SCHEMBL2937538;AWWKWKCSQKWENM-UHFFFAOYSA-N;AKOS009261788;6-(tert-butoxy)pyridine-3-carboxylicacid;EN300-127510;Z362798962	195.089543	1.43998	missing	enammol	pluskal_enammol_5002_F3_id
CQQUWHSJQFLVAZ-UHFFFAOYSA-N	CQQUWHSJQFLVAZ	O=C(O)c1c[nH]cc(F)c1=O	O=C(O)c1c[nH]cc(F)c1=O	5-fluoro-4-hydroxypyridine-3-carboxylic acid	5-fluoro-4-hydroxypyridine-3-carboxylic acid;884495-08-3;5-fluoro-4-oxo-1H-pyridine-3-carboxylic acid;5-Fluoro-4-hydroxynicotinic acid;AKOS006295107;5-fluoro-4-hydroxypyridine-3-carboxylicacid;EN300-172195;Z1801304543	157.017521	1.05738	both	enammol	pluskal_enammol_5002_F3_id
AONXPDKLYJASOS-UHFFFAOYSA-N	AONXPDKLYJASOS	COc1ccc(-n2nc(C(=O)O)cc2C)cc1	COc1ccc(-n2nc(C(=O)O)cc2C)cc1	1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid	1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid;1020724-35-9;1-(4-METHOXY-PHENYL)-5-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid;AKOS012475015;KS-9058;CS-0225853;EN300-125085;Z1096153663;1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylicacid	232.084792	1.1256799999999998	both	enammol	pluskal_enammol_5002_F3_id
HHGLAYBFCJGDEP-UHFFFAOYSA-N	HHGLAYBFCJGDEP	CN(C)C1CCCC(C(=O)O)C1	CN(C)C1CCCC(C(=O)O)C1	3-(dimethylamino)cyclohexane-1-carboxylic acid	3-(dimethylamino)cyclohexane-1-carboxylic acid;36268-42-5;SCHEMBL7658314;AKOS017532343;AT30868;3-(dimethylamino)cyclohexane-1-carboxylicacid;EN300-193112;Z1262537430	171.125929	1.1913999999999998	positive	enammol	pluskal_enammol_5002_F3_id
GTCFFWIYYOTHRS-UHFFFAOYSA-N	GTCFFWIYYOTHRS	O=C(O)CCc1csc2ccccc12	O=C(O)CCc1csc2ccccc12	26461-80-3	26461-80-3;3-(1-BENZOTHIOPHEN-3-YL)PROPANOIC ACID;3-(Benzo[b]thiophen-3-yl)propanoicacid;3-(Benzo[b]thiophen-3-yl)propanoic acid;Benzo[b]thiophene-3-propanoic acid;SCHEMBL1393298;DTXSID50488233;GTCFFWIYYOTHRS-UHFFFAOYSA-N;AKOS011993714;3-Benzo[b]thiophen-3-yl-propionic acid;CS-0229919;EN300-101558;A818458;J-510798;Z995104750	206.040151	2.4353700000000007	missing	enammol	pluskal_enammol_5002_F3_id
SGJUKTPGZFBEOA-UHFFFAOYSA-N	SGJUKTPGZFBEOA	COc1c(-n2cc(C(=O)O)ccc2=O)cc(C)cc1	COc1c(-n2cc(C(=O)O)ccc2=O)cc(C)cc1	1-(2-methoxy-5-methylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-(2-methoxy-5-methylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid;1282756-08-4;1-(2-methoxy-5-methylphenyl)-6-oxopyridine-3-carboxylic acid;AKOS010998130;CS-0223935;EN300-117109;Z854062580;1-(2-methoxy-5-methylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylicacid	259.084458	1.99077	both	enammol	pluskal_enammol_5002_F3_id
QCEUWPGTKKABMR-UHFFFAOYSA-N	QCEUWPGTKKABMR	O=C(O)c1ccccc1C(=O)N1CCCC1	O=C(O)c1ccccc1C(=O)N1CCCC1	20320-43-8	20320-43-8;2-(pyrrolidine-1-carbonyl)benzoic acid;2-(1-pyrrolidinylcarbonyl)benzoic acid;2-(pyrrolidin-1-ylcarbonyl)benzoic acid;2-[(Pyrrolidin-1-yl)carbonyl]benzoic acid;Benzoic acid, 2-(1-pyrrolidinylcarbonyl)-;NSC175204;TimTec1_002908;Oprea1_298265;Oprea1_420073;SCHEMBL4827189;DTXSID40306295;HMS1542E04;MFCD01961578;STK085329;2-(pyrrolidine-1-carbonyl)benzoicacid;AKOS000264632;NSC-175204;BS-21881;CS-0207256;EN300-12523;2-(PYRROLIDIN-1-YLCARBONYL)BENZOICACID;F21096;SR-01000050328;2-(pyrrolidin-1-ylcarbonyl)benzoic acid, AldrichCPR;SR-01000050328-1	219.089543	1.51138	both	enammol	pluskal_enammol_5002_F3_id
RJCFWJNYLJRLRC-UHFFFAOYSA-N	RJCFWJNYLJRLRC	Cc1nc(CC(=O)O)cs1	Cc1nc(CC(=O)O)cs1	13797-62-1	13797-62-1;(2-Methyl-thiazol-4-yl)-acetic acid;(2-methyl-1,3-thiazol-4-yl)acetic acid;2-(2-Methylthiazol-4-yl)acetic acid;2-(2-methyl-1,3-thiazol-4-yl)acetic acid;4-THIAZOLEACETIC ACID, 2-METHYL-;MFCD02669593;(2-methylthiazol-4-yl)acetic acid;SCHEMBL856450;DTXSID90357595;(2-Methylthiazol-4-yl)aceticacid;CHEBI:194854;RJCFWJNYLJRLRC-UHFFFAOYSA-N;2-(2-Methylthiazol-4-yl)aceticacid;BBL029738;STK991564;2-(2-methyl-4-thiazolyl)acetic acid;AKOS000274135;AB12126;AS-8488;2-(2-methylthiazol-4-yl) acetic acid;BB 0218048;CS-0037814;FT-0678690;EN300-06807;(2-methyl-thiazol-4-yl)-acetic acid, AldrichCPR;Z56946867;F0848-0152	157.019749	0.9692	positive	enammol	pluskal_enammol_5002_F4_id
QPPHRMYFKCZUJR-UHFFFAOYSA-N	QPPHRMYFKCZUJR	CC(C)(C)c1cc(C(=O)O)nn1Cc1cnccc1	CC(C)(C)c1cc(C(=O)O)nn1Cc1cnccc1	1461708-66-6	1461708-66-6;5-tert-Butyl-1-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxylic acid;EN300-137252;Z1686519577;5-tert-Butyl-1-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxylicacid;5-tert-butyl-1-[(pyridin-3-yl)methyl]-1H-pyrazole-3-carboxylic acid	259.132077	2.1579700000000006	both	enammol	pluskal_enammol_5002_F4_id
DXFUEEMJYGBLKZ-UHFFFAOYSA-N	DXFUEEMJYGBLKZ	COCc1csc(C(=O)O)c1	COCc1csc(C(=O)O)c1	4-(Methoxymethyl)thiophene-2-carboxylic acid	4-(Methoxymethyl)thiophene-2-carboxylic acid;54796-49-5;SCHEMBL2658478;DTXSID10566884;AKOS015996540;4-(Methoxymethyl)thiophene-2-carboxylicacid;FT-0725432;EN300-303727	172.019415	1.48328	missing	enammol	pluskal_enammol_5002_F4_id
QGJGBYXRJVIYGA-UHFFFAOYSA-N	QGJGBYXRJVIYGA	NC(C(=O)O)c1ccc(Cl)cc1	NC(C(=O)O)c1ccc(Cl)cc1	6212-33-5	6212-33-5;2-amino-2-(4-chlorophenyl)acetic acid;DL-4-Chlorophenylglycine;Amino(4-chlorophenyl)acetic acid;Amino-(4-chloro-phenyl)-acetic acid;DL-2-(4-Chlorophenyl)glycine;DL-(4-Chlorophenyl)glycine;MFCD00049328;BENZENEACETIC ACID, ALPHA-AMINO-4-CHLORO-;CHEMBL133182;Benzeneacetic acid, .alpha.-amino-4-chloro-;(+/-)-4-Chlorophenylglycine;2-(4-Chlorophenyl)glycine;L-4-Chlorophenylglycine;4-chloro-dl-phenylglycine;MFCD03701467;MFCD03839815;(R)-2-(4-CHLOROPHENYL)GLYCINE;h-dl-phg(4-cl)-oh;methylN-carbamoylmaleamate;RM2JW43TGA;2-(p-chlorophenyl)glycine;DL-2-(4-Chlorophenyl );4-Chloro-DL-2-phenylglycine;dl-2-(p-Chlorophenyl)glycine;SCHEMBL390594;(4-Chlorophenyl)glycine, DL-;DTXSID40863712;Amino(4-chlorophenyl)acetic acid #;BCP25773;BBL022163;BDBM50179705;p-chloro-alpha-aminophenylacetic acid;STK130690;AKOS000189147;AKOS016051256;alpha-Amino-4-chlorobenzeneacetic acid;7L-304S;AB02094;AB15770;AB16238;AB88361;Benzeneacetic acid, a-amino-4-chloro-;CS-W002237;HY-W002237;DL-alpha-Amino-4-chlorophenylacetic Acid;PD196386;SY017756;SY034115;SY034129;AM20060793;BB 0249643;FT-0600927;FT-0625383;FT-0630025;FT-0680568;EN300-88024;(+/-)-4-Chlorophenylglycine, >=98.0% (TLC);Q-102258;F2147-0645;Z317024646;(+/-)-4-CHLOROPHENYLGLYCINE                        4-CHLOROPHENYL GLYCINE                        AMINO-(4-CHLORO-PHENYL)-ACETIC ACID                        (+/-)-ALPHA-AMINO-4-CHLOROPHENYLACETIC ACID	185.024356	1.36969	positive	enammol	pluskal_enammol_5002_F4_id
PVFRXBPKNHHXFE-UHFFFAOYSA-N	PVFRXBPKNHHXFE	O=C(O)c1c(-c2ccc(F)cc2)[nH]nc1	O=C(O)c1c(-c2ccc(F)cc2)[nH]nc1	3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid	3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid;618383-44-1;5-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid;ChemDiv3_014410;3-(4-Fluorophenyl)pyrazole-4-carboxylic Acid;SCHEMBL3549781;SCHEMBL15750438;5-(4-FLUORO-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID;DTXSID60392736;PVFRXBPKNHHXFE-UHFFFAOYSA-N;HMS1513O22;LH0014;MFCD03834502;STK504566;AKOS000352479;BS-4165;CCG-202913;IDI1_030208;BB 0239341;EU-0066596;FT-0679336;EN300-25650;W18458;A868626;SR-01000147445;SR-01000147445-1;3-(4-Fluoro-phenyl)-1H-pyrazole-4-carboxylic  acid;Z212063096	206.049156	1.47927	both	enammol	pluskal_enammol_5002_F4_id
CUMOZGCBOOCTCX-UHFFFAOYSA-N	CUMOZGCBOOCTCX	CCCn1nc(C(=O)O)c2ccccc2c1=O	CCCn1nc(C(=O)O)c2ccccc2c1=O	4-oxo-3-propyl-3,4-dihydrophthalazine-1-carboxylic acid	4-oxo-3-propyl-3,4-dihydrophthalazine-1-carboxylic acid;565165-40-4;4-oxo-3-propylphthalazine-1-carboxylic acid;4-Oxo-3-propyl-3,4-dihydro-phthalazine-1-carboxylic acid;AKOS000117877;AT35112;EN300-04306;SR-01000039498;SR-01000039498-1;Z53833101;4-oxo-3-propyl-3,4-dihydrophthalazine-1-carboxylicacid	232.084792	1.92146	negative	enammol	pluskal_enammol_5002_F4_id
FBSKZMIDVIXNCN-UHFFFAOYSA-N	FBSKZMIDVIXNCN	O=C(O)c1cccc(CN2CCCC2=O)c1	O=C(O)c1cccc(CN2CCCC2=O)c1	867329-99-5	867329-99-5;3-[(2-oxopyrrolidin-1-yl)methyl]benzoic Acid;3-(2-Oxo-pyrrolidin-1-ylmethyl)-benzoic acid;3-((2-Oxopyrrolidin-1-yl)methyl)benzoic acid;3-[(2-Oxo-1-pyrrolidinyl)methyl]benzoic acid;SCHEMBL1200393;DTXSID70427861;AKOS000201207;CS-0234596;FT-0678732;3-((2-Oxopyrrolidin-1-yl)methyl)benzoicacid;3-(2-Oxo-pyrrolidin-1-ylmethyl)benzoic acid;EN300-14406;Z99601230;3-[(2-Oxo-1-pyrrolidinyl)methyl]benzoic acid, AldrichCPR	219.089543	1.39778	both	enammol	pluskal_enammol_5002_F4_id
ZTRGDTSIOIZIPS-UHFFFAOYSA-N	ZTRGDTSIOIZIPS	CC(C)(C)Oc1cnc(C(=O)O)cc1	CC(C)(C)Oc1cnc(C(=O)O)cc1	5-(tert-Butoxy)picolinic acid	5-(tert-Butoxy)picolinic acid;1392467-07-0;5-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxylic acid;5-(tert-butoxy)pyridine-2-carboxylic acid;5-(t-Butoxy)picolinic acid;5-(tert-Butoxy)picolinicacid;SCHEMBL11894305;MFCD24219577;AKOS027329599;AS-36605;EN300-220706;Z1498961679	195.089543	1.43998	positive	enammol	pluskal_enammol_5002_F4_id
UBTQZDUPIHEWEI-UHFFFAOYSA-N	UBTQZDUPIHEWEI	CCNc1c(C(=O)O)ncs1	CCNc1c(C(=O)O)ncs1	5-(ethylamino)-1,3-thiazole-4-carboxylic acid	5-(ethylamino)-1,3-thiazole-4-carboxylic acid;1340058-75-4;SCHEMBL2828292;STL451643;AKOS013957820;AT34961;EN300-99586;5-(ethylamino)-1,3-thiazole-4-carboxylicacid;5-(ETHYLAMINO)THIAZOLE-4-CARBOXYLIC ACID	172.030648	0.8377799999999999	positive	enammol	pluskal_enammol_5002_F5_id
TXVDLQWWBZGVFL-UHFFFAOYSA-N	TXVDLQWWBZGVFL	Cc1c(C)c(C(=O)N2CCCCC2C(=O)O)ccc1	Cc1c(C)c(C(=O)N2CCCCC2C(=O)O)ccc1	1-(2,3-DIMETHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID	1-(2,3-DIMETHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID;1103845-09-5;AKOS000148150;AKOS017272452;CS-0225274;EN300-123281;Z85895962;1-(2,3-DIMETHYLBENZOYL)PIPERIDINE-2-CARBOXYLICACID	261.136493	2.21861	both	enammol	pluskal_enammol_5002_F5_id
RJUBRYYKCHYVEP-UHFFFAOYSA-N	RJUBRYYKCHYVEP	COc1cc2c(cc1)n(C)c(C)c2C(=O)O	COc1cc2c(cc1)n(C)c(C)c2C(=O)O	5-Methoxy-1,2-dimethyl-1H-indole-3-carboxylic acid	5-Methoxy-1,2-dimethyl-1H-indole-3-carboxylic acid;105909-93-1;5-methoxy-1,2-dimethylindole-3-carboxylic acid;MFCD00458840;5-Methoxy-1,2-dimethyl-1H-indole-3-carboxylicacid;ChemDiv2_004332;Cambridge id 5258918;Oprea1_009087;Oprea1_247162;CBDivE_015851;SCHEMBL3384928;DTXSID20351723;HMS1381E20;BBL028624;STL360350;AKOS000588859;CCG-114440;IDI1_003047;VS-08877;CS-0055917;EU-0081512;FT-0704619;D86122;EN300-261564;AB00077149-01;Z57396004;5-Methoxy-1,2-dimethyl-1H-indole-3-carboxylic acid, AldrichCPR	219.089543	1.1932699999999998	positive	enammol	pluskal_enammol_5002_F5_id
PFXDWNFEGAGBNS-SFYZADRCSA-N	PFXDWNFEGAGBNS	O=C(O)C1CCCCC1n1cncn1	O=C(O)[C@@H]1CCCC[C@@H]1n1cncn1	SCHEMBL22492101	SCHEMBL22492101;rac-(1R,2S)-2-(1H-1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid hydrochloride;2059917-92-7;rac-(1R,2S)-2-(1H-1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid hydrochloride, cis;EN300-318055;(1R,2S)-2-(1H-1,2,4-Triazol-1-yl)cyclohexane-1-carboxylic acid hydrochloride	195.100777	1.094	both	enammol	pluskal_enammol_5002_F5_id
OYGSDSZQKGMLJZ-UHFFFAOYSA-N	OYGSDSZQKGMLJZ	O=C(O)c1nn(-c2ccc(F)cc2)cc1	O=C(O)c1nn(-c2ccc(F)cc2)cc1	1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid	1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid;1152535-34-6;1-(4-fluorophenyl)pyrazole-3-carboxylic acid;SCHEMBL14150735;OYGSDSZQKGMLJZ-UHFFFAOYSA-N;CWB53534;MFCD11099430;AKOS009260937;AT30126;KS-10966;SY176718;EN300-36826;F8889-4795	206.049156	1.4648799999999995	positive	enammol	pluskal_enammol_5002_F5_id
XLNHRXYLROTQBE-UHFFFAOYSA-N	XLNHRXYLROTQBE	COc1c(-n2cnc(C(=O)O)c2)cc(C)cc1	COc1c(-n2cnc(C(=O)O)c2)cc(C)cc1	1-(2-methoxy-5-methylphenyl)-1H-imidazole-4-carboxylic acid	1-(2-methoxy-5-methylphenyl)-1H-imidazole-4-carboxylic acid;1275488-43-1;1-(2-methoxy-5-methylphenyl)imidazole-4-carboxylic acid;AKOS006040974;CCG-320216;EN300-112204;Z940825024;1-(2-methoxy-5-methylphenyl)-1H-imidazole-4-carboxylicacid	232.084792	1.1256799999999996	positive	enammol	pluskal_enammol_5002_F5_id
ZBHSDARDTZQJST-UHFFFAOYSA-N	ZBHSDARDTZQJST	O=C(O)C1CSc2cnnn2C1	O=C(O)C1CSc2cnnn2C1	5H,6H,7H-[1,2,3]triazolo[4,3-b][1,3]thiazine-6-carboxylic acid	5H,6H,7H-[1,2,3]triazolo[4,3-b][1,3]thiazine-6-carboxylic acid;1394040-92-6;6,7-dihydro-5H-triazolo[5,1-b][1,3]thiazine-6-carboxylic acid;AKOS026728216;EN300-102196;Z1352971935;5H,6H,7H-[1,2,3]triazolo[4,3-b][1,3]thiazine-6-carboxylicacid	185.025897	-0.0234100000000001	both	enammol	pluskal_enammol_5002_F5_id
ICWKPMXHMDXUNE-UHFFFAOYSA-N	ICWKPMXHMDXUNE	Cc1c(C)sc(C(=O)O)n1	Cc1c(C)sc(C(=O)O)n1	4,5-Dimethylthiazole-2-carboxylic acid	4,5-Dimethylthiazole-2-carboxylic acid;79312-41-7;4,5-Dimethyl-1,3-thiazole-2-carboxylic acid;dimethyl-1,3-thiazole-2-carboxylic acid;2-Thiazolecarboxylic acid, 4,5-dimethyl-;4,5-DIMETHYL-THIAZOLE-2-CARBOXYLIC ACID;MFCD11934399;4,5-Dimethylthiazole-2-carboxylicacid;SCHEMBL11833656;AMY9060;DTXSID00615198;ICWKPMXHMDXUNE-UHFFFAOYSA-N;AKOS015967778;AH-0719;SB38800;s10220;2-thiazolecarboxylic acid,4,5-dimethyl-;SY022801;2-Thiazolecarboxylic  acid,4,5-dimethyl-;CS-0186918;FT-0743601;EN300-183134;A864881	157.019749	1.29401	missing	enammol	pluskal_enammol_5002_F5_id
JUJNNKYDFBHNOW-UHFFFAOYSA-N	JUJNNKYDFBHNOW	CCc1c(C(=O)O)scn1	CCc1c(C(=O)O)scn1	126889-07-4	126889-07-4;4-ethyl-1,3-thiazole-5-carboxylic acid;4-Ethylthiazole-5-carboxylic acid;5-Thiazolecarboxylic acid, 4-ethyl-;MFCD14553998;5-Thiazolecarboxylic  acid,  4-ethyl-;SCHEMBL9643724;4-Ethylthiazole-5-carboxylicacid;4-ethylthiazole-5carboxylic acid;DTXSID40562637;JUJNNKYDFBHNOW-UHFFFAOYSA-N;BFA88907;AKOS015948338;AS-42962;CS-0061444;EN300-113130;Z1255362311	157.019749	1.29428	both	enammol	pluskal_enammol_5002_F6_id
RQYKQWFHJOBBAO-UHFFFAOYSA-N	RQYKQWFHJOBBAO	O=C(O)C1CCCN1C(=O)c1ccccc1	O=C(O)C1CCCN1C(=O)c1ccccc1	1-benzoylpyrrolidine-2-carboxylic acid	1-benzoylpyrrolidine-2-carboxylic acid;195719-48-3;1-BENZOYL-PYRROLIDINE-2-CARBOXYLIC ACID;1-Benzoyl-DL-proline;N-Benzoylproline;benzoyl proline;MFCD08310561;1-Benzoylproline;NSC164034;N-(Benzoyl)-L-proline;1-(phenylcarbonyl)proline;SCHEMBL13229;DTXSID70304042;RQYKQWFHJOBBAO-UHFFFAOYSA-N;1-benzoylpyrrolidine-2-carboxylicacid;AB2639;MFCD03725645;STK081665;AKOS000127820;AKOS016041303;AB91411;NSC-164034;AS-44644;SY205527;SY259866;CS-0215766;EN300-29915;1-benzoylpyrrolidine-2-carboxylic acid, AldrichCPR;Z85890984;5-O-(4,4-DIMETHOXYTRITYL)-2,3-ANHYDROTHYMIDINE	219.089543	1.32109	both	enammol	pluskal_enammol_5002_F6_id
FWGJQQSTZGBXSI-UHFFFAOYSA-N	FWGJQQSTZGBXSI	O=C(O)c1c(-c2ccccc2F)[nH]nc1	O=C(O)c1c(-c2ccccc2F)[nH]nc1	3-(2-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID	3-(2-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID;879996-73-3;3-(2-FLUOROPHENYL)-PYRAZOLE-4-CARBOXYLIC ACID;5-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid;DTXSID60479733;MFCD07367331;AKOS003672569;BS-36923;EN300-104990;3-(2-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLICACID;Z362114732	206.049156	1.4792699999999996	positive	enammol	pluskal_enammol_5002_F6_id
XRZSXPCFBXLKFW-UHFFFAOYSA-N	XRZSXPCFBXLKFW	O=C(O)c1nn(C2CCCNC2)cc1	O=C(O)c1nn(C2CCCNC2)cc1	1-(Piperidin-3-yl)-1H-pyrazole-3-carboxylic acid	"1-(Piperidin-3-yl)-1H-pyrazole-3-carboxylic acid;1935220-18-0;EN300-175978;1-(Piperidin-3-yl)-1H-pyrazole-3-carboxylicacid;1-(piperidin-3-yl)-1H-pyrazole-3-carboxylic acid hydrochloride;1955556-64-5;""1-piperidin-3-ylpyrazole-3-carboxylic acid;hydrochloride"";EN300-263903;1-(piperidin-3-yl)-1H-pyrazole-3-carboxylicacidhydrochloride"	195.100777	0.4510899999999996	both	enammol	pluskal_enammol_5002_F6_id
LZMOOXADHDTZGF-UHFFFAOYSA-N	LZMOOXADHDTZGF	CC(C)c1nnc(C(=O)O)s1	CC(C)c1nnc(C(=O)O)s1	1260672-43-2	"1260672-43-2;5-ISOPROPYL-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID;5-(PROPAN-2-YL)-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID;5-propan-2-yl-1,3,4-thiadiazole-2-carboxylic acid;SCHEMBL8840137;AB72795;CS-0184799;EN300-198284;5-ISOPROPYL-1,3,4-THIADIAZOLE-2-CARBOXYLICACID;sodium 5-(propan-2-yl)-1,3,4-thiadiazole-2-carboxylate;1803586-80-2;""sodium;5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate"";AT19544;EN300-202265;sodium5-(propan-2-yl)-1,3,4-thiadiazole-2-carboxylate;SODIUM 5-ISOPROPYL-1,3,4-THIADIAZOLE-2-CARBOXYLATE"	172.030648	1.25028	missing	enammol	pluskal_enammol_5002_F6_id
FJLNQZUVLMNZHZ-UHFFFAOYSA-N	FJLNQZUVLMNZHZ	Cc1cc(C)cc(C(=O)N2CCCC(C(=O)O)C2)c1	Cc1cc(C)cc(C(=O)N2CCCC(C(=O)O)C2)c1	1-(3,5-dimethylbenzoyl)piperidine-3-carboxylic acid	1-(3,5-dimethylbenzoyl)piperidine-3-carboxylic acid;926255-10-9;1-[(3,5-dimethylphenyl)carbonyl]piperidine-3-carboxylic acid;BMB25510;AKOS000133459;AKOS017272194;EN300-44131;1-(3,5-dimethylbenzoyl)piperidine-3-carboxylicacid;Z85893896	261.136493	2.07611	both	enammol	pluskal_enammol_5002_F6_id
ILCIRRSQEUVMSA-UHFFFAOYSA-N	ILCIRRSQEUVMSA	O=C(O)c1cc2c(cc1)N1CCCC1C(=O)N2	O=C(O)c1cc2c(cc1)N1CCCC1C(=O)N2	1008665-68-6	1008665-68-6;4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carboxylic acid;4-oxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid;4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid;Pyrrolo[1,2-a]quinoxaline-7-carboxylic acid, 1,2,3,3a,4,5-hexahydro-4-oxo-;Bionet2_001272;4-Oxo-1,2,3,3a,4,5-hexahydropyrrolo-[1,2-a]quinoxaline-7-carboxylic acid;ILCIRRSQEUVMSA-UHFFFAOYSA-N;HMS1367J18;BBL030228;MFCD04124142;STL373072;STL565926;AKOS001093915;AKOS016050660;AKOS037623639;CCG-200090;CS-0034613;EN300-11838;SR-01000161283;10W-0218;SR-01000161283-1;Z57980314;F1907-1468;4-hydroxy-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylic acid;4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carboxylicacid;4-Oxo-1,2,3,3a,4,5-hexahydro-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid, AldrichCPR	232.084792	0.4897700000000001	positive	enammol	pluskal_enammol_5002_F6_id
LSFWCHUMJQJHSR-UHFFFAOYSA-N	LSFWCHUMJQJHSR	CC(C)(C)c1c(C(=O)O)scn1	CC(C)(C)c1c(C(=O)O)scn1	4-tert-butyl-1,3-thiazole-5-carboxylic acid	4-tert-butyl-1,3-thiazole-5-carboxylic acid;81569-32-6;4-(tert-Butyl)thiazole-5-carboxylic acid;SCHEMBL9643923;AKOS022463941;4-(tert-Butyl)thiazole-5-carboxylicacid;CS-0265089;EN300-96419;F83396;Z1251355911	185.05105	2.02938	both	enammol	pluskal_enammol_5002_F6_id
DAQYLOPDNGEWKW-UHFFFAOYSA-N	DAQYLOPDNGEWKW	Cc1cc(C(=O)O)c(C)n1-c1cn(C)nc1	Cc1cc(C(=O)O)c(C)n1-c1cn(C)nc1	1153407-23-8	1153407-23-8;2,5-dimethyl-1-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1-(1-methylpyrazol-4-yl)pyrrole-3-carboxylic acid;AKOS009567767;EN300-303547;Z431527926;2,5-dimethyl-1-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylicacid	219.100777	1.1717	positive	enammol	pluskal_enammol_5002_F7_id
VROGRYXOGULBTH-YGRLFVJLSA-N	VROGRYXOGULBTH	CC1(C)CC2(CC2C(=O)O)c2ccccc2O1	CC1(C)C[C@@]2(C[C@@H]2C(=O)O)c2ccccc2O1	1807916-73-9	1807916-73-9;rac-(2'R,4S)-2,2-dimethyl-2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-2'-carboxylic acid, trans;EN300-179687;EN300-343698;(1'S,4R)-2,2-Dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxylic acid;(2'S,4R)-2,2-dimethyl-2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-2'-carboxylic acid;rac-(2'R,4S)-2,2-dimethyl-2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-2'-carboxylic acid	232.109944	2.07288	negative	enammol	pluskal_enammol_5002_F7_id
QSTXMZUAMCBUQU-UHFFFAOYSA-N	QSTXMZUAMCBUQU	CN1C(=O)CCC1CC(=O)O	CN1C(=O)CCC1CC(=O)O	2-(1-methyl-5-oxopyrrolidin-2-yl)acetic acid	2-(1-methyl-5-oxopyrrolidin-2-yl)acetic acid;60307-25-7;Ergoninic acid;V1XTB9G7MF;(1-methyl-5-oxopyrrolidin-2-yl)acetic acid;UNII-V1XTB9G7MF;ecgoninic acid;(1)-1-Methyl-5-oxopyrrolidine-2-acetic acid;EINECS 262-154-7;(+/-)-ECGONINIC ACID;SCHEMBL17938745;DTXSID70975716;MFCD10037637;AKOS006346059;AT19055;495-95-4;SY198815;2-Pyrrolidineacetic acid, 1-methyl-5-oxo-;CS-0239213;2-(1-methyl-5-oxopyrrolidin-2-yl)aceticacid;2-(1-Methyl-5-oxo-2-pyrrolidinyl)acetic Acid;EN300-207765;Q27291422;F1913-0460;Z1201625519;2-PYRROLIDINEACETIC ACID, 1-METHYL-5-OXO-, (+/-)-	157.073893	0.0819	both	enammol	pluskal_enammol_5002_F7_id
SBKOERBWQZBUHY-UHFFFAOYSA-N	SBKOERBWQZBUHY	Cc1cc(C)cc(C(=O)N2CCCCC2C(=O)O)c1	Cc1cc(C)cc(C(=O)N2CCCCC2C(=O)O)c1	1-(3,5-DIMETHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID	1-(3,5-DIMETHYLBENZOYL)PIPERIDINE-2-CARBOXYLIC ACID;1101193-09-2;BUB19309;AKOS000132937;AKOS017272392;EN300-122884;Z85896023;1-(3,5-DIMETHYLBENZOYL)PIPERIDINE-2-CARBOXYLICACID	261.136493	2.21861	both	enammol	pluskal_enammol_5002_F7_id
URPMRXHWRPAAQS-UHFFFAOYSA-N	URPMRXHWRPAAQS	O=C(O)c1c(-n2ccnc2)ccc(F)c1	O=C(O)c1c(-n2ccnc2)ccc(F)c1	5-fluoro-2-(1H-imidazol-1-yl)benzoic acid	5-fluoro-2-(1H-imidazol-1-yl)benzoic acid;1096306-42-1;5-fluoro-2-imidazol-1-ylbenzoic acid;AKOS008129035;5-fluoro-2-(1H-imidazol-1-yl)benzoicacid;EN300-83236;Z415637832	206.049156	1.46488	both	enammol	pluskal_enammol_5002_F7_id
CJHLWLUPTLVMPW-UHFFFAOYSA-N	CJHLWLUPTLVMPW	O=C(O)c1nn(C(F)F)cc1Cl	O=C(O)c1nn(C(F)F)cc1Cl	4-chloro-1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid	4-chloro-1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid;1310350-99-2;4-chloro-1-(difluoromethyl)pyrazole-3-carboxylic acid;C5H3ClF2N2O2;SCHEMBL569263;MFCD03420212;AKOS026728971;AS-36635;CS-0186974;FT-0744071;EN300-134795;4-Chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acid;Z1262529309;4-chloro-1-(difluoromethyl)-1H-pyrazole-3-carboxylicacid	195.985111	1.57509	negative	enammol	pluskal_enammol_5002_F7_id
WJZAJCDDTQLUJW-UHFFFAOYSA-N	WJZAJCDDTQLUJW	CC(C)C(C(=O)O)N1CCCC1=O	CC(C)C(C(=O)O)N1CCCC1=O	3-methyl-2-(2-oxopyrrolidin-1-yl)butanoic acid	3-methyl-2-(2-oxopyrrolidin-1-yl)butanoic acid;1094652-93-3;SCHEMBL3725271;AKOS009152519;CS-0252481;EN300-60474;3-methyl-2-(2-oxopyrrolidin-1-yl)butanoicacid;Z285571568	185.105193	0.718	both	enammol	pluskal_enammol_5002_F7_id
SUGCYSKUDKOKDX-UHFFFAOYSA-N	SUGCYSKUDKOKDX	Cc1csc(NCC(=O)O)n1	Cc1csc(NCC(=O)O)n1	2-[(4-methyl-1,3-thiazol-2-yl)amino]acetic acid	2-[(4-methyl-1,3-thiazol-2-yl)amino]acetic acid;89532-85-4;AKOS000197834;CS-0230494;EN300-104189;2-[(4-methyl-1,3-thiazol-2-yl)amino]aceticacid;Z316100442	172.030648	0.5127	positive	enammol	pluskal_enammol_5002_F7_id
WYHVPAFGLHOYDD-UHFFFAOYSA-N	WYHVPAFGLHOYDD	O=C(O)c1cn(-c2ccc(F)cc2)c(=O)cc1	O=C(O)c1cn(-c2ccc(F)cc2)c(=O)cc1	1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid;1221423-61-5;1-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid;SCHEMBL2459006;WYHVPAFGLHOYDD-UHFFFAOYSA-N;AKOS010996042;CS-0230072;EN300-102168;Z854062362;1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylicacid	233.048821	2.3299700000000003	both	enammol	pluskal_enammol_5002_F8_id
RSOHLDYQGWVCCJ-UHFFFAOYSA-N	RSOHLDYQGWVCCJ	O=C(O)C1CCN(c2nc3ccccc3s2)CC1	O=C(O)C1CCN(c2nc3ccccc3s2)CC1	1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid	1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid;181811-44-9;SCHEMBL2072963;AKOS000142795;EN300-66220;1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylicacid;1-(benzo[d]thiazol-2-yl)piperidine-4-carboxylic acid;Z86239302	262.077599	1.7882699999999998	both	enammol	pluskal_enammol_5002_F8_id
CWFUERSVWFQTQD-UHFFFAOYSA-N	CWFUERSVWFQTQD	CNc1c(C(=O)O)c(C)ns1	CNc1c(C(=O)O)c(C)ns1	3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylic acid	3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylic acid;871217-45-7;3-methyl-5-(methylamino)isothiazole-4-carboxylic acid;SCHEMBL3574484;MFCD07348567;AKOS000123363;CS-0234836;EN300-14818;3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylicacid;Z104511154	172.030648	0.7013899999999998	positive	enammol	pluskal_enammol_5002_F8_id
DAFWBGVQDOZAQL-UHFFFAOYSA-N	DAFWBGVQDOZAQL	O=C(O)c1cc(-c2ccccc2F)n[nH]1	O=C(O)c1cc(-c2ccccc2F)n[nH]1	859155-87-6	859155-87-6;3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid;5-(2-Fluoro-phenyl)-2H-pyrazole-3-carboxylic acid;5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid;5-(2-fluorophenyl)-2h-pyrazole-3-carboxylic acid;MFCD04322557;SCHEMBL71193;SCHEMBL14152739;DTXSID40360175;DAFWBGVQDOZAQL-UHFFFAOYSA-N;BBL037241;STK347688;AKOS000145734;AKOS000268817;AB20816;CCG-311886;AM804429;AS-42582;CS-0037671;FT-0678694;EN300-92752;W13570;A863391;SR-01000366938;3-(2-fluorophenyl)-1h-pyrazole-5-carb oxylic acid;5-(2-fluoro-phenyl)-1H-pyrazole-3-carboxylic acid;SR-01000366938-1;5-(2-Fluoro-phenyl)-2 H -pyrazole-3-carboxylic acid;5-(2-fluoro-phenyl)-2 h-pyrazole-3-carboxylic acid;F2130-0111;F2135-0684;Z1695669991;5-(2-Fluorophenyl)-1H-pyrazole-3-carboxylic acid, AldrichCPR	206.049156	1.47927	both	enammol	pluskal_enammol_5002_F8_id
VARNMFDSVDPUCG-UHFFFAOYSA-N	VARNMFDSVDPUCG	CC1CC1C(=O)NCC(=O)O	CC1CC1C(=O)NCC(=O)O	2-[(2-methylcyclopropyl)formamido]acetic acid	2-[(2-methylcyclopropyl)formamido]acetic acid;926260-43-7;([(2-Methylcyclopropyl)carbonyl]amino)acetic acid;2-[(2-methylcyclopropanecarbonyl)amino]acetic acid;SCHEMBL13445006;BMB26043;AKOS000125882;AKOS016885009;2-[(2-methylcyclopropyl)formamido]aceticacid;2-(2-methylcyclopropanecarboxamido)acetic acid;EN300-30768;Z85886818	157.073893	-0.1568000000000003	both	enammol	pluskal_enammol_5002_F8_id
JXXHBISQTDGFLN-UHFFFAOYSA-N	JXXHBISQTDGFLN	CC(C)Cn1ncc2cc(C(=O)O)cnc21	CC(C)Cn1ncc2cc(C(=O)O)cnc21	1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid	1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;926195-05-3;1-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;BMB19505;AKOS000133897;CS-0252628;EN300-61028;Z240124208;1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	219.100777	1.3023699999999998	both	enammol	pluskal_enammol_5002_F8_id
XWWGZHDRRZQJAL-UHFFFAOYSA-N	XWWGZHDRRZQJAL	O=C(O)c1c2ccc(Cl)cn2cn1	O=C(O)c1c2ccc(Cl)cn2cn1	6-Chloroimidazo[1,5-a]pyridine-1-carboxylic acid	"6-Chloroimidazo[1,5-a]pyridine-1-carboxylic acid;1315359-72-8;EN300-256451;6-Chloroimidazo[1,5-a]pyridine-1-carboxylicacid;6-chloroimidazo[1,5-a]pyridine-1-carboxylic acid hydrochloride;1909317-38-9;""6-chloroimidazo[1,5-a]pyridine-1-carboxylic acid;hydrochloride"";EN300-261421;Z2404983487;6-chloroimidazo[1,5-a]pyridine-1-carboxylicacidhydrochloride"	196.003955	1.41698	positive	enammol	pluskal_enammol_5002_F8_id
DXXVTCOQZWFRLO-UHFFFAOYSA-N	DXXVTCOQZWFRLO	O=C(O)C1(N2CCOCC2)CCC1	O=C(O)C1(N2CCOCC2)CCC1	1-(morpholin-4-yl)cyclobutane-1-carboxylic acid	1-(morpholin-4-yl)cyclobutane-1-carboxylic acid;1250633-44-3;1-morpholin-4-ylcyclobutanecarboxylic acid;1-morpholin-4-ylcyclobutane-1-carboxylic acid;SCHEMBL16098626;MFCD16744859;AKOS011676575;1-Morpholinocyclobutane-1-carboxylic acid;BS-12386;CS-0133495;1-(morpholin-4-yl)cyclobutane-1-carboxylicacid;EN300-124365;Z979749688	185.105193	0.3258999999999998	positive	enammol	pluskal_enammol_5002_F8_id
ZGKSEYKEPXUKJZ-UHFFFAOYSA-N	ZGKSEYKEPXUKJZ	O=C(O)C1CCCN(c2nc3ccccc3s2)C1	O=C(O)C1CCCN(c2nc3ccccc3s2)C1	953733-14-7	953733-14-7;1-(benzo[d]thiazol-2-yl)piperidine-3-carboxylic acid;1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid;AKOS000136926;AKOS017276356;EN300-40901;1-(benzo[d]thiazol-2-yl)piperidine-3-carboxylicacid;Z94807890;F2145-1025	262.077599	1.7882700000000002	both	enammol	pluskal_enammol_5002_F9_id
OHZLEWCRNCMLGD-UHFFFAOYSA-N	OHZLEWCRNCMLGD	CCC(=O)N1CCCC(C(=O)O)C1	CCC(=O)N1CCCC(C(=O)O)C1	1-propionylpiperidine-3-carboxylic acid	1-propionylpiperidine-3-carboxylic acid;926246-53-9;1-propanoylpiperidine-3-carboxylic acid;1-PROPIONYL-3-PIPERIDINECARBOXYLIC ACID;SCHEMBL12182476;DTXSID10588349;MFCD09050530;STK501961;1-propionylpiperidine-3-carboxylicacid;AKOS000133950;AKOS016345634;SB41687;LS-03122;CS-0249802;EN300-45237;AB01006771-01;Z85893805	185.105193	0.7196000000000002	both	enammol	pluskal_enammol_5002_F9_id
QUWSDGMJPBBEDT-UHNVWZDZSA-N	QUWSDGMJPBBEDT	CN(C)C(=O)C1CC1C(=O)O	CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)O	AKOS034811240	AKOS034811240;EN300-206510;EN300-253462;Z1955821106;(1S,2R)-2-(dimethylcarbamoyl)cyclopropane-1-carboxylic acid;rac-(1R,2S)-2-(dimethylcarbamoyl)cyclopropane-1-carboxylic acid;1690166-44-9;35974-53-9	157.073893	-0.2047000000000003	positive	enammol	pluskal_enammol_5002_F9_id
GWBSAIUOXVSNCO-UHFFFAOYSA-N	GWBSAIUOXVSNCO	Cc1ccc(C2(C(=O)O)CCNCC2)cc1	Cc1ccc(C2(C(=O)O)CCNCC2)cc1	4-(4-methylphenyl)piperidine-4-carboxylic acid	"4-(4-methylphenyl)piperidine-4-carboxylic acid;1226230-16-5;SCHEMBL6498800;AKOS015149895;4-(4-methylphenyl)piperidine-4-carboxylicacid;EN300-190301;4-(4-methylphenyl)piperidine-4-carboxylic acid hydrochloride;1803596-15-7;""4-(4-methylphenyl)piperidine-4-carboxylic acid;hydrochloride"";EN300-192162;4-(4-methylphenyl)piperidine-4-carboxylicacidhydrochloride"	219.125929	1.5914	positive	enammol	pluskal_enammol_5002_F9_id
OIEJOFLPFAPTEP-UHFFFAOYSA-N	OIEJOFLPFAPTEP	CCCc1c(C(=O)O)snn1	CCCc1c(C(=O)O)snn1	4-Propyl-1,2,3-thiadiazole-5-carboxylic acid	4-Propyl-1,2,3-thiadiazole-5-carboxylic acid;1021073-44-8;4-propylthiadiazole-5-carboxylic acid;4-Propyl-[1,2,3]thiadiazole-5-carboxylic acid;SCHEMBL11538180;DTXSID60654664;BBL031594;MFCD09864172;STK656261;AKOS000302646;AT21848;VS-10618;BB 0218391;4-Propyl-1,2,3-thiadiazole-5-carboxylicacid;EN300-86259;F2165-0001;Z1198235088	172.030648	1.07938	negative	enammol	pluskal_enammol_5002_F9_id
WHAJIAULUPQHHZ-UHFFFAOYSA-N	WHAJIAULUPQHHZ	O=C(O)c1n[nH]c2c1cc(Cl)cc2	O=C(O)c1n[nH]c2c1cc(Cl)cc2	5-chloro-1H-indazole-3-carboxylic Acid	5-chloro-1H-indazole-3-carboxylic Acid;1077-95-8;5-Chloro-1H-indazole-3-carboxylicacid;MFCD02326712;5-Chloro-2H-indazole-3-carboxylic acid;5-Chloro-3-indazolecarboxylic acid;5-Chloro-3-indozole-carboxylic acid;1H-Indazole-3-carboxylic acid, 5-chloro-;1H-Indazole-3-carboxylicacid, 5-chloro-;SCHEMBL570293;DTXSID50429020;WHAJIAULUPQHHZ-UHFFFAOYSA-N;BCP11625;BBL020253;STK629612;AKOS005144134;AB11861;CS-W005432;DS-2422;FS-2452;AC-28252;SY020607;AM20020179;FT-0604116;EN300-34954;5-Chloro-1H-indazole-3-carboxylic acid, AldrichCPR;W-204646;Z291279216	196.003955	1.4313699999999998	negative	enammol	pluskal_enammol_5002_F9_id
GMPXSUOBBQQHAC-UHFFFAOYSA-N	GMPXSUOBBQQHAC	O=C(O)c1cc(F)c(-n2cccn2)cc1	O=C(O)c1cc(F)c(-n2cccn2)cc1	3-fluoro-4-(1H-pyrazol-1-yl)benzoic acid	3-fluoro-4-(1H-pyrazol-1-yl)benzoic acid;1152868-16-0;3-fluoro-4-pyrazol-1-ylbenzoic acid;CWB86816;AKOS000260567;3-fluoro-4-(1H-pyrazol-1-yl)benzoicacid;CS-0258366;EN300-69884;Z335441466	206.049156	1.46488	both	enammol	pluskal_enammol_5002_F9_id
OCUYDWJEADJYLB-UHFFFAOYSA-N	OCUYDWJEADJYLB	O=C(O)c1cn(-c2ccccc2F)c(=O)cc1	O=C(O)c1cn(-c2ccccc2F)c(=O)cc1	1-(2-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-(2-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid;1284640-83-0;1-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid;SCHEMBL16672403;AKOS010996252;CS-0230075;EN300-102171;Z854062374;1-(2-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylicacid	233.048821	2.3299700000000003	both	enammol	pluskal_enammol_5002_F9_id
YCAKYFIYUHHCKW-UHFFFAOYSA-N	YCAKYFIYUHHCKW	O=C(O)Cc1cc(F)c(F)cc1	O=C(O)Cc1cc(F)c(F)cc1	3,4-Difluorophenylacetic acid	"3,4-Difluorophenylacetic acid;658-93-5;2-(3,4-difluorophenyl)acetic acid;Benzeneacetic acid, 3,4-difluoro-;(3,4-difluorophenyl)acetic acid;MFCD00010002;EINECS 211-527-2;SCHEMBL154429;3,4-difluoro phenylacetic acid;DTXSID50215985;(3,4-difluoro-phenyl)-acetic acid;BBL020343;STK891550;3,4-Difluorophenylacetic acid, 98%;AKOS001476246;AC-9788;AM61626;CS-W008407;PS-8678;SY024310;A8913;D3771;FT-0614298;EN300-100640;W-104780;Z362118708;""2-(3,4-difluorophenyl)acetic acid;3,4-Difluorophenylacetic Acid"""	172.033586	1.53719	negative	enammol	pluskal_enammol_5002_F10_id
QYOVAVZUAMSCRH-UHFFFAOYSA-N	QYOVAVZUAMSCRH	Cc1nc(-c2ccc(CC(=O)O)cc2)cs1	Cc1nc(-c2ccc(CC(=O)O)cc2)cs1	2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetic acid	2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetic acid;77015-22-6;[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetic acid;CS-0247114;EN300-35709;2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]aceticacid;Z361884010	233.05105	2.2561800000000005	positive	enammol	pluskal_enammol_5002_F10_id
FMJUSBGJDLWLGD-UHFFFAOYSA-N	FMJUSBGJDLWLGD	CC(=O)N1CCCCC1CC(=O)O	CC(=O)N1CCCCC1CC(=O)O	1-Acetyl-2-piperidineacetic Acid	1-Acetyl-2-piperidineacetic Acid;25393-20-8;2-(1-acetylpiperidin-2-yl)acetic acid;MFCD12784528;1-Acetyl-2-piperidineaceticAcid;2-(1-acetyl-2-piperidyl)acetic acid;SCHEMBL12606503;AKOS010237867;SB41175;AS-32126;SY023396;CS-0208276;FT-0708312;EN300-61907;A877597;Z728863712	185.105193	0.8621000000000003	both	enammol	pluskal_enammol_5002_F10_id
RXVSGQPWSIJBCS-UHFFFAOYSA-N	RXVSGQPWSIJBCS	O=C(O)CNC(=O)C1CCC1	O=C(O)CNC(=O)C1CCC1	604790-72-9	604790-72-9;2-[(CYCLOBUTYLCARBONYL)AMINO]ACETIC ACID;2-(cyclobutanecarbonylamino)acetic Acid;2-(Cyclobutanecarboxamido)acetic acid;2-(cyclobutylformamido)acetic acid;GLYCINE, N-(CYCLOBUTYLCARBONYL)-;(Cyclobutanecarbonyl)glycine;N-(cyclobutylcarbonyl)glycine;SCHEMBL845001;DTXSID00436305;2-(Cyclobutanecarboxamido)aceticacid;STL219388;AKOS000132208;CS-0454189;EN300-62448;A1-05733;Z85886787	157.073893	-0.0127000000000003	both	enammol	pluskal_enammol_5002_F10_id
WJYGMMUSUAJJIC-JGVFFNPUSA-N	WJYGMMUSUAJJIC	O=C(O)C1CC1C(=O)Nc1ccncc1	O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O	rac-(1r,2s)-2-[(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid	"rac-(1r,2s)-2-[(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid;EN300-1659563;1932078-54-0;rac-sodium (1R,2S)-2-[(pyridin-4-yl)carbamoyl]cyclopropane-1-carboxylate;2187426-18-0;""Sodium;(1R,2S)-2-(pyridin-4-ylcarbamoyl)cyclopropane-1-carboxylate"";EN300-1657609"	206.069142	0.3601900000000002	both	enammol	pluskal_enammol_5002_F10_id
MKHLPFHXPDCNNR-UHFFFAOYSA-N	MKHLPFHXPDCNNR	Cc1cc(NC(=O)N2CCCC(C(=O)O)C2)ccc1	Cc1cc(NC(=O)N2CCCC(C(=O)O)C2)ccc1	1-[(3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid	1-[(3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid;926238-36-0;BMB23836;AKOS000129409;AKOS022207380;CS-0249690;EN300-44865;1-[(3-methylphenyl)carbamoyl]piperidine-3-carboxylicacid;Z239134872	262.131742	1.8882000000000003	both	enammol	pluskal_enammol_5002_F10_id
RNCCMTVMMFUIKR-UHFFFAOYSA-N	RNCCMTVMMFUIKR	O=C(O)c1ccc(CN2CCCCC2)cc1	O=C(O)c1ccc(CN2CCCCC2)cc1	4-(piperidin-1-ylmethyl)benzoic acid	"4-(piperidin-1-ylmethyl)benzoic acid;159691-33-5;4-Piperidin-1-ylmethyl-benzoic acid;4-(piperidinomethyl)benzoic acid;4-[(piperidin-1-yl)methyl]benzoic acid;Benzoic acid, 4-(1-piperidinylmethyl)-;Benzoic acid,4-(1-piperidinylmethyl)-;SCHEMBL2986364;DTXSID50360247;RNCCMTVMMFUIKR-UHFFFAOYSA-N;HMS1693M21;4-Piperidin-1-ylmethylbenzoic acid;MFCD05240080;STK500658;AKOS000104847;4-(piperidin-1-ium-1-ylmethyl)benzoate;TS-03141;4-PIPERIDIN-1-YLMETHYL-BENZOICACID;BB 0240492;CS-0206167;FT-0677315;EN300-15018;4-(piperidin-1-ylmethyl)benzoic acid, AldrichCPR;SR-01000323815;J-009632;SR-01000323815-1;Z57725361;4-[(piperidin-1-yl)methyl]benzoic acid hydrochloride;106261-47-6;4-(1-piperidinylmethyl)-benzoic acid;4-(piperidin-1-ylmethyl)benzoic acid hydrochloride;""4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride"";Benzoic acid, 4-(1-piperidinylmethyl)-, hydrochloride;SCHEMBL7654075;AKOS015995729;4-(1-Piperidinylmethyl)benzoic acid HCl;CS-0345294;A50556;EN300-187681;4-(1-PIPERIDINYLMETHYL)-BENZOIC ACID HCL;4-(1-Piperidinylmethyl)-benzoic acid hydrochloride;4-[(Piperidin-1-yl)methyl]benzoicacidhydrochloride;4-Piperidin-1-ylmethyl-benzoic acid hydrochloride"	219.125929	2.26128	positive	enammol	pluskal_enammol_5002_F10_id
YGWYJGWUNQIPPV-DTWKUNHWSA-N	YGWYJGWUNQIPPV	O=C(O)C1CC1c1cc(Cl)ccc1	O=C(O)[C@@H]1C[C@H]1c1cc(Cl)ccc1	16633-45-7	16633-45-7;(1R,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylic Acid;rac-(1R,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylic acid, trans;Rel-(1R,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylic acid;trans-2-(3-Chlorophenyl)cyclopropanecarboxylic Acid;SCHEMBL7000518;AC8358;EN300-250781;Z2250620212;rac-(1R,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylic acid;220350-48-1	196.029107	2.47339	missing	enammol	pluskal_enammol_5002_F10_id
GRLBGBWIVIUUOM-UHFFFAOYSA-N	GRLBGBWIVIUUOM	CC1Nc2c(C(=O)O)cccc2NC1=O	CC1Nc2c(C(=O)O)cccc2NC1=O	1566992-83-3	1566992-83-3;3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid;3-methyl-2-oxo-3,4-dihydro-1H-quinoxaline-5-carboxylic acid;AKOS033932676;EN300-209455;Z1612974259;3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxylicacid	206.069142	0.3213699999999997	missing	enammol	pluskal_enammol_5002_F11_id
POJZDZQAEYSLOK-UHFFFAOYSA-N	POJZDZQAEYSLOK	O=C(O)C1COc2c(cc(F)cc2)C1	O=C(O)C1COc2c(cc(F)cc2)C1	6-Fluorochroman-3-carboxylic acid	6-Fluorochroman-3-carboxylic acid;944899-27-8;6-fluoro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;6-FLUOROCHROMANE-3-CARBOXYLIC ACID;6-fluoro-3,4-dihydro-2H-chromene-3-carboxylic acid;SCHEMBL1519508;6-Fluorochroman-3-carboxylicacid;DTXSID40681458;MFCD10696110;AKOS006302240;AB56512;AB56522;AB56540;AS-42611;CS-0224781;EN300-120862;(3R)-6-FLUOROCHROMANE-3-CARBOXYLIC ACID;(3S)-6-FLUOROCHROMANE-3-CARBOXYLIC ACID;Z1198276104	196.053572	0.9442800000000002	negative	enammol	pluskal_enammol_5002_F11_id
REXCZSJETIUQFU-UHFFFAOYSA-N	REXCZSJETIUQFU	Cc1nc(C(=O)O)c(Cc2ccccc2)s1	Cc1nc(C(=O)O)c(Cc2ccccc2)s1	5-benzyl-2-methyl-1,3-thiazole-4-carboxylic acid	5-benzyl-2-methyl-1,3-thiazole-4-carboxylic acid;1429901-24-5;5-benzyl-2-methylthiazole-4-carboxylic acid;BBL033372;MFCD24038557;STL315712;AKOS022124448;VS-12019;EN300-186588;5-benzyl-2-methyl-1,3-thiazole-4-carboxylicacid;Z1824568411	233.05105	2.521680000000001	positive	enammol	pluskal_enammol_5002_F11_id
FKCRTRYQHZHXES-UHFFFAOYSA-N	FKCRTRYQHZHXES	O=C(O)Cc1c(F)ccc(F)c1	O=C(O)Cc1c(F)ccc(F)c1	2,5-Difluorophenylacetic acid	2,5-Difluorophenylacetic acid;85068-27-5;2-(2,5-difluorophenyl)acetic acid;(2,5-difluorophenyl)acetic acid;Benzeneacetic acid, 2,5-difluoro-;MFCD00010000;2,5-Difluorophenylaceticacid;EINECS 285-288-8;SCHEMBL503667;2,5-difluorophenyl-acetic acid;(2,5-difluoro)phenylacetic acid;DTXSID50234131;2,5-Difluorophenylacetic acid, 95%;AKOS005202851;AC-7444;AM61662;CS-W017624;PS-8677;SY021881;FT-0610365;EN300-90291;W-104096;Z362118692	172.033586	1.53719	missing	enammol	pluskal_enammol_5002_F11_id
BLFBFDFPQYJSBJ-UHFFFAOYSA-N	BLFBFDFPQYJSBJ	Cc1cc(NC(=O)N2CCC(C(=O)O)CC2)ccc1	Cc1cc(NC(=O)N2CCC(C(=O)O)CC2)ccc1	1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid	1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid;926217-39-2;AKOS000128584;CCG-296231;CS-0249694;EN300-44887;1-(m-Tolylcarbamoyl)piperidine-4-carboxylic acid;A1-55324;1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylicacid;Z239134762	262.131742	1.8882000000000003	both	enammol	pluskal_enammol_5002_F11_id
MKGSCDBHUPQQMX-UHFFFAOYSA-N	MKGSCDBHUPQQMX	NCC1(CC(=O)O)CCCC1	NCC1(CC(=O)O)CCCC1	Gababutin	"Gababutin;60142-99-6;2-[1-(aminomethyl)cyclopentyl]acetic Acid;CHEMBL610734;2-(1-(Aminomethyl)cyclopentyl)acetic acid;SCHEMBL25615;DTXSID70432495;BDBM50304691;AKOS014320563;CS-0345677;EN300-202059;2-[1-(aminomethyl)cyclopentyl]acetic acid hydrochloride;63562-09-4;SCHEMBL2858085;TWQMSFCQNQMTPK-UHFFFAOYSA-N;EN300-262782;1-aminomethyl-1-cyclopentane-acetic acid hydrochloride;2-[1-(aminomethyl)cyclopentyl]aceticacidhydrochloride;""2-[1-(aminomethyl)cyclopentyl]acetic acid;hydrochloride"";Z1255497901"	157.110279	0.9801999999999996	positive	enammol	pluskal_enammol_5002_F11_id
HHAXMWOBFBJFRE-UHFFFAOYSA-N	HHAXMWOBFBJFRE	CC(=O)NC(C(=O)O)C1CCCC1	CC(=O)NC(C(=O)O)C1CCCC1	2-acetamido-2-cyclopentylacetic acid	2-acetamido-2-cyclopentylacetic acid;2521-83-7;ACETYLAMINO-CYCLOPENTYL-ACETIC ACID;2-cyclopentyl-2-acetamidoacetic acid;(2R)-2-acetamido-2-cyclopentylacetic acid;SCHEMBL10442216;Acetamido(cyclopentyl)acetic acid;DTXSID50585372;HMS1779N03;2-acetamido-2-cyclopentylaceticacid;CAA52185;MFCD06796733;AKOS009086871;2-acetamido-2-cyclopentyl-ethanoic acid;Alpha-(acetamido)cyclopentaneacetic acid;AS-35534;CS-0199965;Cyclopentaneacetic acid, alpha-(acetylamino)-;EN300-24043;A817712;J-519561;Z168827502;Acetylamino-cyclopentyl-acetic acid (Ac-DL-Gly(cPent)-OH)	185.105193	0.7658999999999996	both	enammol	pluskal_enammol_5002_F11_id
GKXUZTINRJOQLC-UHFFFAOYSA-N	GKXUZTINRJOQLC	CC(C)C1CC(N)(C(=O)O)c2ccccc21	CC(C)C1CC(N)(C(=O)O)c2ccccc21	1-amino-3-(propan-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid	1-amino-3-(propan-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid;1803591-59-4;1-amino-3-propan-2-yl-2,3-dihydroindene-1-carboxylic acid;AKOS033698579;CCG-353603;EN300-193731;Z1946004722;1-amino-3-(propan-2-yl)-2,3-dihydro-1H-indene-1-carboxylicacid	219.125929	1.95908	positive	enammol	pluskal_enammol_5002_F11_id
NIFKNZQRXACCCT-UHFFFAOYSA-N	NIFKNZQRXACCCT	CCC1CCC(O)(C(=O)O)CC1	CCC1CCC(O)(C(=O)O)CC1	1249152-87-1	1249152-87-1;4-ethyl-1-hydroxycyclohexane-1-carboxylic acid;4-Ethyl-1-hydroxycyclohexanecarboxylic acid;SCHEMBL14537868;MFCD14601987;AKOS010486564;BS-12422;CS-0222483;EN300-111304	172.109944	1.4023	negative	enammol	pluskal_enammol_5002_F12_id
MUNYUHVLHHSVNJ-YUMQZZPRSA-N	MUNYUHVLHHSVNJ	Cn1cc(C2CCOC2C(=O)O)cn1	Cn1cc([C@@H]2CCO[C@@H]2C(=O)O)cn1	1989637-96-8	1989637-96-8;rac-(2R,3R)-3-(1-methyl-1H-pyrazol-4-yl)oxolane-2-carboxylic acid hydrochloride;EN300-305454;(2S,3S)-3-(1-Methyl-1H-pyrazol-4-yl)tetrahydrofuran-2-carboxylic acid hydrochloride;2307772-55-8	196.084792	0.3224899999999996	positive	enammol	pluskal_enammol_5002_F12_id
LCRVPYNHLNDERG-UHFFFAOYSA-N	LCRVPYNHLNDERG	O=C(O)c1ccc(N2CCNC2=O)cc1	O=C(O)c1ccc(N2CCNC2=O)cc1	4-(2-oxoimidazolidin-1-yl)benzoic acid	4-(2-oxoimidazolidin-1-yl)benzoic acid;167626-55-3;Benzoic acid, 4-(2-oxo-1-imidazolidinyl)-;SCHEMBL10022670;DTXSID20610827;MFCD11505356;AKOS009104993;4-(2-oxoimidazolidin-1-yl)benzoicacid;AS-9336;4-(2-Oxo-1-imidazolidinyl)benzoic acid;CS-0243090;EN300-25881;AB01002115-01;4-(2-oxoimidazolidin-1-yl)benzoic acid, AldrichCPR;J-010380;F2147-0877;Z218602506	206.069142	0.4790799999999998	positive	enammol	pluskal_enammol_5002_F12_id
AUYQMCCWFNSFGV-UHFFFAOYSA-N	AUYQMCCWFNSFGV	O=C(O)CCC1CCNCC1	O=C(O)CCC1CCNCC1	1822-32-8	1822-32-8;3-Piperidin-4-yl-propionic acid;3-(piperidin-4-yl)propanoic acid;4-Piperidinepropanoic acid;3-(Piperidin-4-yl)propanoicacid;3-piperidin-4-ylpropanoic acid;3-(4-piperidyl)propanoic Acid;3-Piperidine-4-yl-propionic acid;3-(Piperidin-4-yl)propionic acid;MFCD03412486;3-(4-piperidinyl)propionic acid;CHEMBL110858;4-Piperidinepropanoicacid;Piperidine-4-propionic acid;4-piperidinepropionic acid;3-piperidin4-ylpropanoic acid;SCHEMBL954535;3-(4-Piperidyl)propionic acid;3-piperidin4-yl-propionic acid;3-(piperidin4-yl)propanoic acid;DTXSID80364076;AUYQMCCWFNSFGV-UHFFFAOYSA-N;3-(4-Piperidinyl)-propionic acid;CS-D0044;BBL101138;BDBM50032949;STL554934;AKOS005067480;SB34520;AM100415;AS-41995;SY037227;3-piperidin-4-yl-propionic acid, AldrichCPR;FT-0656291;EN300-36509;A812667;J-513072;Q27458558;F8881-6751;Z364250128;BV7	157.110279	0.8507999999999998	missing	enammol	pluskal_enammol_5002_F12_id
UCUKVJULYXGXDJ-UHFFFAOYSA-N	UCUKVJULYXGXDJ	Cc1cc(C2(C(=O)O)CCNCC2)ccc1	Cc1cc(C2(C(=O)O)CCNCC2)ccc1	4-(3-methylphenyl)piperidine-4-carboxylic acid	"4-(3-methylphenyl)piperidine-4-carboxylic acid;1226420-33-2;AKOS015149894;4-(3-methylphenyl)piperidine-4-carboxylicacid;EN300-190302;4-(3-methylphenyl)piperidine-4-carboxylic acid hydrochloride;1803598-61-9;""4-(3-methylphenyl)piperidine-4-carboxylic acid;hydrochloride"";EN300-196900;Z1973465501;4-(3-methylphenyl)piperidine-4-carboxylicacidhydrochloride"	219.125929	1.5914	positive	enammol	pluskal_enammol_5002_F12_id
NEZDRXPJTCMNCA-UHFFFAOYSA-N	NEZDRXPJTCMNCA	O=C(O)c1n[nH]c(C2CC2)c1Cl	O=C(O)c1n[nH]c(C2CC2)c1Cl	4-chloro-3-cyclopropyl-1H-pyrazole-5-carboxylic acid	4-chloro-3-cyclopropyl-1H-pyrazole-5-carboxylic acid;1291275-83-6;1867157-17-2;4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxylic acid;SCHEMBL1977327;NEZDRXPJTCMNCA-UHFFFAOYSA-N;AKOS011068520;AKOS016909192;CS-0444183;EN300-104711;4-chloro-3-cyclopropyl-1H-pyrazole-5-carboxylicacid;4-Chloro-5-cyclopropyl-1H-pyrazole-3-carboxylicacid;4-chloro-5-cyclopropyl-2H-pyrazole-3-carboxylic acid;Z1381260620	186.019605	1.5292799999999998	both	enammol	pluskal_enammol_5002_F12_id
UTHKVSFOOCIQAL-UHFFFAOYSA-N	UTHKVSFOOCIQAL	O=C(O)c1cn(Cc2ccccc2Cl)c(=O)cc1	O=C(O)c1cn(Cc2ccccc2Cl)c(=O)cc1	4399-77-3	4399-77-3;1-(2-chlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid;1-(2-chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid;1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid;1-[(2-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid;SCHEMBL6885862;DTXSID60377366;MFCD01935944;AKOS001222757;7E-302S;CS-0452579;FT-0680160;EN300-24217;Benzenamine,4-bromo-N-(1-methylethyl)-2-nitro-;A872602;J-502975;F2153-0007;Z169914030;1-(2-chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylicacid;1-(2-Chlorobenzyl)-oxo-1,6-dihydro-3-pyridinecarboxylic acid	263.034921	3.038670000000001	both	enammol	pluskal_enammol_5002_F12_id
DSZGUYPSMQUWDG-UHFFFAOYSA-N	DSZGUYPSMQUWDG	CC(N)(C(=O)O)c1cc(C(F)(F)F)ccc1	CC(N)(C(=O)O)c1cc(C(F)(F)F)ccc1	2-amino-2-[3-(trifluoromethyl)phenyl]propanoic acid	"2-amino-2-[3-(trifluoromethyl)phenyl]propanoic acid;1134679-10-9;2-[3-(trifluoromethyl)phenyl]alanine;2-Amino-2-(3-(trifluoromethyl)phenyl)propanoic acid;SCHEMBL715409;MFCD09942363;AKOS000188063;BS-12187;EN300-145319;2-Amino-2-(3-trifluoromethylphenyl)propanoic acid;2-amino-2-[3-(trifluoromethyl)phenyl]propanoic acid hydrochloride;1251925-11-7;2-amino-2-(3-(trifluoromethyl)phenyl)propanoic acid hydrochloride;""2-amino-2-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride"";HWFPOVOYVAUGMB-UHFFFAOYSA-N;BAC92511;AT36628;CS-0257610;EN300-67433;Z1222331411;2-amino-2-(3-(trifluoromethyl)phenyl)propanoicacidhydrochloride"	233.066363	1.85448	both	enammol	pluskal_enammol_5002_F12_id
KSKGZHWNQKLAJL-UHFFFAOYSA-N	KSKGZHWNQKLAJL	Cc1cc2c(cc1)C(=O)N(C(C)C(=O)O)C2=O	Cc1cc2c(cc1)C(=O)N(C(C)C(=O)O)C2=O	1087784-06-2	1087784-06-2;2-(5-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid;2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid;2-(5-METHYL-1,3-DIOXOISOINDOL-2-YL)PROPANOIC ACID;AKOS008068349;EN300-22736;Z147647108;2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoicacid	233.068808	0.8999900000000001	negative	enammol	pluskal_enammol_5002_F13_id
MYLWVYKTJDCPBI-UHFFFAOYSA-N	MYLWVYKTJDCPBI	COC1CCCC(CC(=O)O)C1	COC1CCCC(CC(=O)O)C1	2-(3-methoxycyclohexyl)acetic acid	2-(3-methoxycyclohexyl)acetic acid;1483869-71-1;2-(3-methoxycyclohexyl)aceticacid;AKOS017972108;CS-0238117;EN300-190204	172.109944	1.6663	missing	enammol	pluskal_enammol_5002_F13_id
RVEFJTNHWHRSDO-UHFFFAOYSA-N	RVEFJTNHWHRSDO	O=C1CCNc2c(cc(C(=O)O)cc2)N1	O=C1CCNc2c(cc(C(=O)O)cc2)N1	4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid	4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid;1094219-66-5;4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid;SCHEMBL22126170;AKOS009308729;CS-0257949;EN300-68628;Z381403610;4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylicacid	206.069142	0.32297	positive	enammol	pluskal_enammol_5002_F13_id
KBSQOUBWSOTEEC-UHFFFAOYSA-N	KBSQOUBWSOTEEC	Cc1csc(NC(C)C(=O)O)n1	Cc1csc(NC(C)C(=O)O)n1	2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid	2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid;1485749-64-1;AKOS009503465;CS-0230492;EN300-104185;Z425419576	186.046299	0.9012	positive	enammol	pluskal_enammol_5002_F13_id
YBQLHBYGMUXCEW-UHFFFAOYSA-N	YBQLHBYGMUXCEW	CC(C)C(C(=O)O)c1ccc(F)cc1	CC(C)C(C(=O)O)c1ccc(F)cc1	2-(4-Fluorophenyl)-3-methylbutanoic acid	2-(4-Fluorophenyl)-3-methylbutanoic acid;51632-33-8;2-(4-Fluorophenyl)-3-Methylbutyric acid;2-(4-Fluorophenyl)isovaleric acid;110311-45-0;SCHEMBL1421866;DTXSID00866481;YBQLHBYGMUXCEW-UHFFFAOYSA-N;CS-D1101;MFCD01310986;AKOS011681247;2-(4-Fluorophenyl)-3-methylbutanoicacid;2-(p-fluorophenyl)-3-methylbutyric acid;NS-01940;2-(4-fluoro-phenyl)-3-methyl-butyric acid;FT-0696528;FT-0696563;rac. 2-(p-fluorophenyl)-3-methylbutyric acid;EN300-105520;A857496;Z982130246	196.089958	2.595190000000001	missing	enammol	pluskal_enammol_5002_F13_id
WHNRXUYFYVCDNG-UHFFFAOYSA-N	WHNRXUYFYVCDNG	Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1	Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1	1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid	1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid;1485739-36-3;1-(6-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid;(6-Methylthieno[2,3-d]pyrimidin-4-yl)proline;starbld0039066;AKOS012927378;CS-0222862;EN300-112886;Z1142687965	263.072848	1.18938	both	enammol	pluskal_enammol_5002_F13_id
LCOQAOKOYAJCQQ-UHFFFAOYSA-N	LCOQAOKOYAJCQQ	O=C(O)C(c1ccncc1)C1CCCCC1	O=C(O)C(c1ccncc1)C1CCCCC1	2-cyclohexyl-2-(pyridin-4-yl)acetic acid	"2-cyclohexyl-2-(pyridin-4-yl)acetic acid;1533423-12-9;AKOS021250461;2-cyclohexyl-2-(pyridin-4-yl)aceticacid;EN300-263495;2-cyclohexyl-2-(pyridin-4-yl)acetic acid hydrochloride;1909310-06-0;""2-cyclohexyl-2-pyridin-4-ylacetic acid;hydrochloride"";EN300-263053;2-cyclohexyl-2-(pyridin-4-yl)aceticacidhydrochloride;Z2418413383"	219.125929	2.7753900000000016	missing	enammol	pluskal_enammol_5002_F13_id
CGJBDGZSTFAYRN-UHFFFAOYSA-N	CGJBDGZSTFAYRN	CC1CCCCC1(N)C(=O)O	CC1CCCCC1(N)C(=O)O	1-Amino-2-methylcyclohexanecarboxylic acid	1-Amino-2-methylcyclohexanecarboxylic acid;13725-01-4;1-amino-2-methylcyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 1-amino-2-methyl-;SCHEMBL2899251;NIOSH/GU8398000;DTXSID70284799;NSC39063;2,2-DIFLUORODIPHENYLDISULFIDE;NSC-39063;AKOS000190437;AKOS016051418;CB 1645;FT-0690963;GU83980000;EN300-51290;Z317024760	157.110279	0.9786	positive	enammol	pluskal_enammol_5002_F13_id
QWPDACDUJRITCX-UHFFFAOYSA-N	QWPDACDUJRITCX	CC(C)(C(=O)O)C1CCCCO1	CC(C)(C(=O)O)C1CCCCO1	2-methyl-2-(oxan-2-yl)propanoic acid	2-methyl-2-(oxan-2-yl)propanoic acid;1447943-52-3;SCHEMBL15114499;2-methyl-2-(oxan-2-yl)propanoicacid;AKOS024126257;EN300-333276;Z2719321177	172.109944	1.6663	missing	enammol	pluskal_enammol_5002_F14_id
ITLFUSTVHIDZQX-UHFFFAOYSA-N	ITLFUSTVHIDZQX	Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(O)cc1	Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(O)cc1	1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid	1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid;1016765-45-9;AKOS000158526;CS-0247781;EN300-37365;1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylicacid;Z285193094	263.115758	1.06559	both	enammol	pluskal_enammol_5002_F14_id
AUUJRSSDFLCPAP-UHFFFAOYSA-N	AUUJRSSDFLCPAP	Cc1ccccc1-c1c(C(=O)O)snn1	Cc1ccccc1-c1c(C(=O)O)snn1	1432259-94-3	1432259-94-3;4-(2-methylphenyl)thiadiazole-5-carboxylic acid;4-(o-tolyl)-1,2,3-thiadiazole-5-carboxylic acid;starbld0039388;AKOS014541629;EN300-751346;F1907-1471;4-(2-methylphenyl)-1,2,3-thiadiazole-5-carboxylic acid	220.030648	1.72228	missing	enammol	pluskal_enammol_5002_F14_id
CJJMAWPEZKYJAP-UHFFFAOYSA-N	CJJMAWPEZKYJAP	O=C(O)C12CC3CC(CC(O)(C3)C1)C2	O=C(O)C12CC3CC(CC(O)(C3)C1)C2	3-Hydroxyadamantane-1-carboxylic acid	3-Hydroxyadamantane-1-carboxylic acid;42711-75-1;3-hydroxy-1-adamantanecarboxylic acid;3-Hydroxy-adamantane-1-carboxylic acid;3-hydroxyadamantanecarboxylic acid;MFCD00193929;3-hydroxy-1-adamantane carboxylic acid;3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid;1-Carboxy-3-adamantanol;3-Hydroxyadamantane-1-carboxylicAcid;3-carboxy-1-adamantanol;Maybridge1_002102;Cambridge id 5133755;Oprea1_212876;Oprea1_756687;CBDivE_002740;1-hydroxy-3-carboxyadamantane;SCHEMBL961235;SCHEMBL18826930;HMS547H12;DTXSID90371418;CJJMAWPEZKYJAP-UHFFFAOYSA-N;AMY23984;3-hydroxy-1-adamantylcarboxylic acid;BBL002910;STK519364;AKOS000111822;AKOS016313883;3-hydroxy adamantane-1-carboxylic acid;CS-W001570;HY-W001570;PS-3163;SDCCGMLS-0064664.P001;SDCCGMLS-0064664.P002;SY017065;BB 0217074;FT-0615828;H1255;EN300-16717;AE-848/01451011;SR-01000390867;(1r,5R,7S)-3-hydroxyadamantane-1-carboxylic acid;SR-01000390867-1;Z56757149;F0405-0031	196.109944	1.4023	missing	enammol	pluskal_enammol_5002_F14_id
AKQJIXVJEGEZKE-UHFFFAOYSA-N	AKQJIXVJEGEZKE	O=C(O)c1cc(NC(=O)C2CC2)ncc1	O=C(O)c1cc(NC(=O)C2CC2)ncc1	1339368-46-5	1339368-46-5;2-(cyclopropanecarboxamido)isonicotinic acid;2-cyclopropaneamidopyridine-4-carboxylic acid;2-(cyclopropanecarbonylamino)pyridine-4-carboxylic acid;SCHEMBL2714358;AKOS013717190;2-cyclopropaneamidopyridine-4-carboxylicacid;EN300-210889;Z1227706846	206.069142	0.6929799999999999	both	enammol	pluskal_enammol_5002_F14_id
NBQXYAJLUDQSNV-UHFFFAOYSA-N	NBQXYAJLUDQSNV	Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1	Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1	96449-91-1	96449-91-1;1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxylic acid;1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid;1-(4-Methyl-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(4-methylbenzyl)-5-oxo-3-pyrrolidinecarboxylic acid;MLS000530925;o-nitrophenyloctylether;Maybridge1_008581;Oprea1_422431;SCHEMBL7459479;CHEMBL1404579;HMS565O01;DTXSID10372442;HMS2422A22;MFCD01934736;STK168240;AKOS000117270;AKOS016045368;BS-4406;CCG-251593;SMR000135903;BB 0217892;CS-0219931;EU-0066640;FT-0679308;EN300-05355;SR-01000534650;SR-01000534650-1;1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxylicacid;Z56900765;1-(4-methyl-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid, AldrichCPR	233.105193	1.3187000000000002	both	enammol	pluskal_enammol_5002_F14_id
IKCWFYCMZBNCKA-UHFFFAOYSA-N	IKCWFYCMZBNCKA	CCNc1nc(C)c(C(=O)O)s1	CCNc1nc(C)c(C(=O)O)s1	162651-09-4	162651-09-4;2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid;2-Ethylamino-4-methyl-thiazole-5-carboxylic acid;2-(ethylamino)-4-methylthiazole-5-carboxylic acid;5-Thiazolecarboxylic acid, 2-(ethylamino)-4-methyl-;2-Ethylamino-4-methylthiazole-5-carboxylic acid;SCHEMBL8556409;DTXSID20360613;IKCWFYCMZBNCKA-UHFFFAOYSA-N;HMS1696I18;MFCD04035287;AKOS000300821;BS-35754;BB 0217755;CS-0116569;FT-0677555;EN300-94906;2-(ethylamino)-4-methylthiazole-5-carboxylicacid;A882813;2-ETHYLAMINO-4-METHYL-THIAZOLE-5-CARBOXYLICACID;Z227973980;2-(Ethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid, AldrichCPR	186.046299	1.09149	positive	enammol	pluskal_enammol_5002_F14_id
CTSBXWGZZLXIRA-UHFFFAOYSA-N	CTSBXWGZZLXIRA	CC1CCCC(N)(C(=O)O)C1	CC1CCCC(N)(C(=O)O)C1	1-Amino-3-methylcyclohexanecarboxylic acid	1-Amino-3-methylcyclohexanecarboxylic acid;55550-84-0;1-amino-3-methylcyclohexane-1-carboxylic acid;SCHEMBL2904567;NIOSH/GU8398500;DTXSID10388644;MFCD01745645;AKOS000173982;AKOS016051431;CB 1638;BS-12242;1-Amino-3-methyl cyclohexanecarboxylic acid;1-amino-3-methylcyclohexane carboxylic acid;CS-0251115;FT-0690966;GU83985000;Cyclohexanecarboxylic acid, 1-amino-3-methyl-;EN300-53603;1-Amino-3-methylcyclohexanecarboxylic acid, AldrichCPR;Z317024768	157.110279	0.9785999999999996	positive	enammol	pluskal_enammol_5002_F14_id
NCHNIUIRMLCYPT-UHFFFAOYSA-N	NCHNIUIRMLCYPT	O=C(O)C1(C2CCOCC2)CC1(F)F	O=C(O)C1(C2CCOCC2)CC1(F)F	2228438-34-2	2228438-34-2;2,2-difluoro-1-(oxan-4-yl)cyclopropane-1-carboxylic acid;2,2-Difluoro-1-(tetrahydro-2H-pyran-4-yl)cyclopropane-1-carboxylic acid;starbld0040142;EN300-1941619	206.075451	1.523	negative	enammol	pluskal_enammol_5002_F15_id
VTYHQGNZJJXPBE-UHFFFAOYSA-N	VTYHQGNZJJXPBE	Nc1nc(C(=O)O)c(-c2ccccc2)s1	Nc1nc(C(=O)O)c(-c2ccccc2)s1	802276-49-9	802276-49-9;2-Amino-5-phenyl-1,3-thiazole-4-carboxylic acid;2-Amino-5-phenyl-4-thiazolecarboxylic acid;2-Amino-5-phenylthiazole-4-carboxylic acid;MFCD08064706;2-amino-5-phenyl-thiazole-4-carboxylic acid;SCHEMBL496182;DTXSID50592788;VTYHQGNZJJXPBE-UHFFFAOYSA-N;CHB27649;BBL030902;STL353648;AKOS005211679;TS-00499;2-Amino-5-phenylthiazole-4-carboxylicacid;CS-0237724;EN300-186592;F76913;Z1245785013	220.030648	1.27516	positive	enammol	pluskal_enammol_5002_F15_id
ITKCGEBAAOLKSC-LLVKDONJSA-N	ITKCGEBAAOLKSC	Cc1cc(C(=O)N2CCCC2C(=O)O)ccc1	Cc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1	(2R)-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid	(2R)-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid;1354970-89-0;1-(3-methylbenzoyl)-L-proline;AKOS008154095;CS-0264592;EN300-93365;(2R)-1-(3-methylbenzoyl)pyrrolidine-2-carboxylicacid	233.105193	1.5748	both	enammol	pluskal_enammol_5002_F15_id
FMSXCVOSQCXVKX-UHFFFAOYSA-N	FMSXCVOSQCXVKX	CCC1CC(CC(=O)O)CCO1	CCC1CC(CC(=O)O)CCO1	2-(2-ethyloxan-4-yl)acetic acid	2-(2-ethyloxan-4-yl)acetic acid;1341054-75-8;SCHEMBL4414140;2-(2-ethyloxan-4-yl)aceticacid;AKOS013417283;CS-0233132;EN300-131026;Z1192343584	172.109944	1.6663	missing	enammol	pluskal_enammol_5002_F15_id
ICBHERHXGACVGQ-UHFFFAOYSA-N	ICBHERHXGACVGQ	COc1ccc(C2C(C(=O)O)CCC(=O)N2C)cc1	COc1ccc(C2C(C(=O)O)CCC(=O)N2C)cc1	2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid	2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid;75810-44-5;SCHEMBL11477376;AKOS013382805;EN300-78415;Z1188446299;2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylicacid	263.115758	1.1721799999999998	both	enammol	pluskal_enammol_5002_F15_id
GDMHBMOFJCPIKJ-UHFFFAOYSA-N	GDMHBMOFJCPIKJ	CC(C)(C)c1nnc(C(=O)O)s1	CC(C)(C)c1nnc(C(=O)O)s1	5-tert-Butyl-1,3,4-thiadiazole-2-carboxylic acid	"5-tert-Butyl-1,3,4-thiadiazole-2-carboxylic acid;1143622-43-8;SCHEMBL743320;AKOS022971217;EN300-180554;5-tert-Butyl-1,3,4-thiadiazole-2-carboxylicacid;sodium 5-tert-butyl-1,3,4-thiadiazole-2-carboxylate;1803598-34-6;""sodium;5-tert-butyl-1,3,4-thiadiazole-2-carboxylate"";SCHEMBL17646008;AKOS026741242;AT19545;EN300-196487;sodium5-tert-butyl-1,3,4-thiadiazole-2-carboxylate;Z1966571248;SODIUM 5-(TERT-BUTYL)-1,3,4-THIADIAZOLE-2-CARBOXYLATE"	186.046299	1.42438	both	enammol	pluskal_enammol_5002_F15_id
MRCUTSKFVSDVES-UHFFFAOYSA-N	MRCUTSKFVSDVES	CC(C)c1cc(C(=O)O)c(C(C)C)o1	CC(C)c1cc(C(=O)O)c(C(C)C)o1	2,5-bis(propan-2-yl)furan-3-carboxylic acid	2,5-bis(propan-2-yl)furan-3-carboxylic acid;1542964-03-3;2,5-di(propan-2-yl)furan-3-carboxylic acid;SCHEMBL22774716;2,5-bis(propan-2-yl)furan-3-carboxylicacid;EN300-398915	196.109944	3.0604700000000014	missing	enammol	pluskal_enammol_5002_F15_id
BNWYNDSKZRWDFN-UHFFFAOYSA-N	BNWYNDSKZRWDFN	CC1(C)CCCNC1C(=O)O	CC1(C)CCCNC1C(=O)O	3,3-dimethylpiperidine-2-carboxylic Acid	"3,3-dimethylpiperidine-2-carboxylic Acid;129769-02-4;3,3-dimethyl pipecolic acid;SCHEMBL9187521;BNWYNDSKZRWDFN-UHFFFAOYSA-N;AKOS026745272;3,3-Dimethyl-piperidine-2-carboxylicacid;3,3-Dimethyl-piperidine-2-carboxylic acid;CS-0444209;EN300-135608;3,3-dimethylpiperidine-2-carboxylic acid hydrochloride;1628734-55-3;""3,3-dimethylpiperidine-2-carboxylic acid;hydrochloride"";AKOS026744846;E72848;EN300-182237;3,3-dimethylpiperidine-2-carboxylicacidhydrochloride;Z1925929976"	157.110279	0.8492	positive	enammol	pluskal_enammol_5002_F15_id
JWCLVRMDDQQZRW-UHFFFAOYSA-N	JWCLVRMDDQQZRW	O=C(O)c1ccc(N2CC3CCC(C2)O3)cc1	O=C(O)c1ccc(N2CC3CCC(C2)O3)cc1	4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}benzoic acid	4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}benzoic acid;1528581-18-1;4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid;AKOS015737877;CS-0246476;EN300-331427;4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}benzoicacid	233.105193	1.31708	positive	enammol	pluskal_enammol_5002_F16_id
FCIMHJZZFLTNTL-UHFFFAOYSA-N	FCIMHJZZFLTNTL	Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O	Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O	1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid	1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;1156433-10-1;1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid;AKOS009171114;CS-0265620;EN300-99633;Z326538024;1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylicacid	264.066555	2.681000000000001	positive	enammol	pluskal_enammol_5002_F16_id
DSVHLKAPYHAYFF-UHFFFAOYSA-N	DSVHLKAPYHAYFF	COc1cc2c(cc1)CC(C(=O)O)CC2	COc1cc2c(cc1)CC(C(=O)O)CC2	2471-69-4	2471-69-4;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic Acid;6-Methoxy-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid;136759-35-8;(R)-6-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID;(S)-6-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID;SCHEMBL345517;AMY7819;DTXSID60463354;DSVHLKAPYHAYFF-UHFFFAOYSA-N;2-NAPHTHALENECARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-6-METHOXY-;MFCD04114920;AKOS015958673;AB19260;SB33054;SB33055;AS-47818;FT-0770285;VU0549461-1;EN300-239655;F16240;6-methoxy-1,2,3,4-tetrahydro-2-naphthoic acid;A877816;F9995-1748;Z1508916932;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylicAcid;(+) 6-methoxy-1,2,3,4-tetrahydronaphthalen-2-carboxylic acid	206.094294	1.31287	missing	enammol	pluskal_enammol_5002_F16_id
BASUHQLZULYDMP-UHFFFAOYSA-N	BASUHQLZULYDMP	CC1CCCCC1OCC(=O)O	CC1CCCCC1OCC(=O)O	2-[(2-methylcyclohexyl)oxy]acetic acid	2-[(2-methylcyclohexyl)oxy]acetic acid;519050-83-0;2-(2-methylcyclohexyl)oxyacetic acid;SCHEMBL6744618;2-[(2-methylcyclohexyl)oxy]aceticacid;AKOS000193779;AKOS016903988;EN300-76026;Z316259180	172.109944	1.6663	missing	enammol	pluskal_enammol_5002_F16_id
UORJTRNJVITXTP-UHFFFAOYSA-N	UORJTRNJVITXTP	Cc1nn(C(C)(C)C)c(C)c1C(=O)O	Cc1nn(C(C)(C)C)c(C)c1C(=O)O	1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid	1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;1017783-64-0;1-tert-butyl-3,5-dimethylpyrazole-4-carboxylic acid;SCHEMBL9960635;AKOS000153075;CS-0249541;EN300-43824;1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-carboxylicacid;Z281776224	196.121178	1.78901	positive	enammol	pluskal_enammol_5002_F16_id
YUYUWXWDMRXHHN-UHFFFAOYSA-N	YUYUWXWDMRXHHN	CC1CCC(N)(C(=O)O)CC1	CC1CCC(N)(C(=O)O)CC1	69164-35-8	69164-35-8;1-amino-4-methylcyclohexane-1-carboxylic acid;1-AMINO-4-METHYLCYCLOHEXANECARBOXYLIC ACID;MFCD02662633;32958-46-6;SCHEMBL2906281;SCHEMBL8179890;SCHEMBL14372097;AC8412;AKOS000189002;AB12005;1-Amino-4-methylcyclohexanecarboxylicAcid;BS-12381;SY263049;CS-0248242;EN300-39472;EN300-300533;(1r,4r)-1-amino-4-methylcyclohexane-1-carboxylic acid;Z317024836;1-Amino-4-methylcyclohexane-1-carboxylic acid, AldrichCPR	157.110279	0.9785999999999996	positive	enammol	pluskal_enammol_5002_F16_id
NFZQVADYFXRRPM-UHFFFAOYSA-N	NFZQVADYFXRRPM	O=C(O)Cc1cc(OC(F)(F)F)ccc1	O=C(O)Cc1cc(OC(F)(F)F)ccc1	3-(Trifluoromethoxy)phenylacetic Acid	"3-(Trifluoromethoxy)phenylacetic Acid;203302-97-0;3-Trifluoromethoxyphenylacetic acid;2-[3-(trifluoromethoxy)phenyl]acetic Acid;Benzeneacetic acid, 3-(trifluoromethoxy)-;2-(3-(trifluoromethoxy)phenyl)acetic acid;MFCD00082480;3-Trifluoromethoxyphenylaceticacid;SCHEMBL761677;DTXSID90380469;BCP29755;(3-trifluoromethoxyphenyl)acetic acid;3-(trifluoromethoxy)-phenylacetic acid;3-(Trifluoromethoxy)benzeneacetic acid;AKOS005254293;AC-4199;AM62274;PS-7873;(3-trifluoromethoxy-phenyl)-acetic acid;[3-(trifluoromethoxy)phenyl]acetic acid;SY016865;CS-0020102;FT-0643896;T2406;A21838;EN300-100655;3-(trifluoromethoxy)phenylacetic acid, AldrichCPR;Z1037570484;""2-(3-(trifluoromethoxy)phenyl)acetic acid;3-(Trifluoromethoxy)phenylacetic acid"";""3-(Trifluoromethoxy)phenylacetic Acid;2-(3-(trifluoromethoxy)phenyl)acetic acid"""	220.034729	1.69518	negative	enammol	pluskal_enammol_5002_F16_id
XAPRKUUFZCSOTE-UHFFFAOYSA-N	XAPRKUUFZCSOTE	O=C(O)CCc1c(F)cc(F)cc1	O=C(O)CCc1c(F)cc(F)cc1	134672-70-1	134672-70-1;3-(2,4-Difluorophenyl)propionic acid;3-(2,4-difluorophenyl)propanoic Acid;MFCD04116052;3-(2,4-Difluorophenyl)-propionic acid;3-(2,4-difluoro-phenyl)-propionic acid;Benzenepropanoic acid, 2,4-difluoro-;2,4-Difluoro-benzenepropanoic acid;3-(2,4-Difluorophenyl)propionicacid;SCHEMBL2397247;DTXSID30407265;XAPRKUUFZCSOTE-UHFFFAOYSA-N;3-(2,4difluorophenyl)propanoic acid;AKOS000190813;JS-4397;SB32943;3-(2,4-di-fluorophenyl)propionic acid;3-(2,4-difluorophenyl) propanoic acid;SY104017;3-[2,4-bis(fluoranyl)phenyl]propanoic acid;CS-0075003;FT-0659899;3-(2,4-Difluorophenyl)propionic acid, 97%;EN300-115334;A806822;J-510468;F2167-9477;Z317037934	186.049236	1.92729	missing	enammol	pluskal_enammol_5002_F16_id
YFYNHFVWTBQDGK-UHFFFAOYSA-N	YFYNHFVWTBQDGK	O=C(O)CCc1c(F)c(F)ccc1	O=C(O)CCc1c(F)c(F)ccc1	3-(2,3-difluorophenyl)propanoic Acid	3-(2,3-difluorophenyl)propanoic Acid;412961-26-3;3-(2,3-Difluorophenyl)propionic acid;3-(2,3-Difluoro-phenyl)-propionic Acid;BENZENEPROPANOIC ACID, 2,3-DIFLUORO-;3-(2,3-Difluorophenyl)propanoicacid;2,3-DIFLUORO-BENZENEPROPANOIC ACID;SCHEMBL1337385;DTXSID30396584;YFYNHFVWTBQDGK-UHFFFAOYSA-N;MFCD04116051;AKOS008139385;AB20651;JS-4396;3-(2,3-difluorophenyl)-propionic acid;s10168;CS-0216839;EN300-62307;A873080;Z445167886	186.049236	1.92729	missing	enammol	pluskal_enammol_5002_F17_id
XDTJOZZZMUUAAV-UHFFFAOYSA-N	XDTJOZZZMUUAAV	Cc1c(C)cc(N2CCC(C(=O)O)C2=O)cc1	Cc1c(C)cc(N2CCC(C(=O)O)C2=O)cc1	1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxylic acid	1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxylic acid;1017417-05-8;SCHEMBL893097;XDTJOZZZMUUAAV-UHFFFAOYSA-N;AKOS000163800;AKOS022203204;CS-0251075;EN300-53482;Z285921988;1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxylicacid	233.105193	1.2509100000000002	both	enammol	pluskal_enammol_5002_F17_id
NCGNNPLZBMVISF-UHFFFAOYSA-N	NCGNNPLZBMVISF	O=C(O)c1nn(-c2cc(F)c(F)cc2)c2c1CCC2	O=C(O)c1nn(-c2cc(F)c(F)cc2)c2c1CCC2	1-(3,4-difluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid	1-(3,4-difluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid;926219-23-0;1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid;AKOS000127465;CS-0249462;EN300-43575;AB00999433-01;Z330916606;1-(3,4-difluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylicacid	264.071034	1.98326	both	enammol	pluskal_enammol_5002_F17_id
GXQRZUWJYFTHSP-UHFFFAOYSA-N	GXQRZUWJYFTHSP	COC(C(=O)O)C1CCCCC1	COC(C(=O)O)C1CCCCC1	2-cyclohexyl-2-methoxyacetic acid	2-cyclohexyl-2-methoxyacetic acid;15540-18-8;cyclohexyl-methoxy-acetic acid;SCHEMBL1050730;2-cyclohexyl-2-methoxyaceticacid;GXQRZUWJYFTHSP-UHFFFAOYSA-N;AKOS017532225;CS-0375118;EN300-300788;F2148-1019;Z1262523951	172.109944	1.6663	missing	enammol	pluskal_enammol_5002_F17_id
ZJLIHMQROANPCJ-UHFFFAOYSA-N	ZJLIHMQROANPCJ	CC(Oc1cc2c(cc1)CCC2)C(=O)O	CC(Oc1cc2c(cc1)CCC2)C(=O)O	2-(2,3-dihydro-1H-inden-5-yloxy)propanoic acid	2-(2,3-dihydro-1H-inden-5-yloxy)propanoic acid;91496-98-9;2-(Indan-5-yloxy)-propionic acid;NSC523985;Oprea1_616217;DTXSID30326109;BBL015991;MFCD03074396;STK301684;AKOS000132727;AKOS017258717;NSC-523985;VS-05089;CS-0248344;EN300-39640;AK-968/41170162;2-((2,3-Dihydro-1H-inden-5-yl)oxy)propanoic acid;2-((2,3-Dihydro-1H-inden-5-yl)oxy)propanoicacid;Z228583434	206.094294	1.45537	negative	enammol	pluskal_enammol_5002_F17_id
ZERXEZOBCJYCJF-UHFFFAOYSA-N	ZERXEZOBCJYCJF	Cc1nn(C(C)C)c(C)c1CC(=O)O	Cc1nn(C(C)C)c(C)c1CC(=O)O	1007502-38-6	1007502-38-6;2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]acetic acid;2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetic acid;2-(1-Isopropyl-3,5-dimethyl-4-pyrazolyl)acetic Acid;SCHEMBL11251852;AKOS003673430;CS-0239836;EN300-219745;Z802539820;2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]aceticacid	196.121178	1.54381	positive	enammol	pluskal_enammol_5002_F17_id
ZMTIBXQPXBUWPQ-UHFFFAOYSA-N	ZMTIBXQPXBUWPQ	O=C(O)Cc1ccc(OC(F)(F)F)cc1	O=C(O)Cc1ccc(OC(F)(F)F)cc1	4-(Trifluoromethoxy)phenylacetic acid	4-(Trifluoromethoxy)phenylacetic acid;4315-07-5;2-[4-(trifluoromethoxy)phenyl]acetic acid;2-(4-(trifluoromethoxy)phenyl)acetic acid;4-(trifluoromethoxy)phenylaceticacid;MFCD00061239;4-trifluoromethoxyphenylacetic acid;[4-(trifluoromethoxy)phenyl]acetic acid;(4-(trifluoromethoxy)phenyl)acetic acid;Maybridge3_006163;Benzeneacetic acid, 4-(trifluoromethoxy)-;(4-Trifluoromethoxy-phenyl)-acetic acid;SCHEMBL378766;DTXSID60380471;CHEBI:195143;HMS1448I03;4-trifluoromethoxyphenyl-acetic acid;BBL013267;CCG-46154;STK503628;4-(trifluoromethoxy)-phenylacetic acid;AKOS000163082;CS-W002285;PS-7875;IDI1_017550;2-[4-(triluoromethoxy)phenyl]acetic acid;AC-14123;SY023240;4-TRIFLUOROMETHOXY-PHENYLACETIC ACID;4-(Trifluoromethoxy)phenylacetic acid, 98%;A1690;AM20061234;FT-0635222;T3664;EN300-42093;J-513900;SR-01000635868-1;BRD-K63699978-001-02-2;Z285131562	220.034729	1.69518	negative	enammol	pluskal_enammol_5002_F17_id
OASXJQXXBOTLPU-UHFFFAOYSA-N	OASXJQXXBOTLPU	CC1CCC(C)N1CC(=O)O	CC1CCC(C)N1CC(=O)O	2-(2,5-dimethylpyrrolidin-1-yl)acetic acid	2-(2,5-dimethylpyrrolidin-1-yl)acetic acid;1193388-24-7;SCHEMBL11537621;DTXSID201285980;AKOS026730373;2,5-Dimethyl-1-pyrrolidineacetic acid;2-(2,5-dimethylpyrrolidin-1-yl)aceticacid;CS-0250500;EN300-51113;Z608708802	157.110279	0.9438	positive	enammol	pluskal_enammol_5002_F17_id
XXSOJJJQCLCSPI-UHFFFAOYSA-N	XXSOJJJQCLCSPI	CC(OC1CCCCC1)C(=O)O	CC(OC1CCCCC1)C(=O)O	2-(cyclohexyloxy)propanoic acid	2-(cyclohexyloxy)propanoic acid;56674-68-1;2-cyclohexyloxypropanoic acid;2-(cyclohexyloxy)propanoicacid;SCHEMBL2781270;DTXSID301303595;MFCD12145311;AKOS009167667;CS-0261005;EN300-76618;Z316258726	172.109944	1.8088	missing	enammol	pluskal_enammol_5002_F18_id
NVUFDOWITAILGS-UHFFFAOYSA-N	NVUFDOWITAILGS	CCc1c(C(=O)O)cnn1C(C)(C)C	CCc1c(C(=O)O)cnn1C(C)(C)C	1-tert-butyl-5-ethyl-1H-pyrazole-4-carboxylic acid	1-tert-butyl-5-ethyl-1H-pyrazole-4-carboxylic acid;1119459-44-7;1-tert-butyl-5-ethylpyrazole-4-carboxylic acid;SCHEMBL3294253;AKOS026728068;CS-0249393;EN300-43366;AB00998922-01;1-tert-butyl-5-ethyl-1H-pyrazole-4-carboxylicacid;Z440623154	196.121178	1.7892799999999998	positive	enammol	pluskal_enammol_5002_F18_id
NNHLQOZJRIRQQU-UHFFFAOYSA-N	NNHLQOZJRIRQQU	O=C(O)c1cc(NC2CCCC2)ncc1	O=C(O)c1cc(NC2CCCC2)ncc1	2-(CYCLOPENTYLAMINO)ISONICOTINIC ACID	2-(CYCLOPENTYLAMINO)ISONICOTINIC ACID;1019127-19-5;2-(cyclopentylamino)pyridine-4-carboxylic acid;4-pyridinecarboxylic acid,2-(cyclopentylamino)-;DTXSID40651393;AKOS000214637;2-(CYCLOPENTYLAMINO)ISONICOTINICACID;CS-0119702;FT-0681524;EN300-96421;4-Pyridinecarboxylic acid, 2-(cyclopentylamino)-;F6145-0063;Z227823068	206.105528	1.69898	positive	enammol	pluskal_enammol_5002_F18_id
UOZIYCHJMUNLIG-UHFFFAOYSA-N	UOZIYCHJMUNLIG	O=C(O)CCc1cc(F)c(F)cc1	O=C(O)CCc1cc(F)c(F)cc1	3,4-Difluorohydrocinnamic acid	3,4-Difluorohydrocinnamic acid;161712-75-0;3-(3,4-difluorophenyl)propanoic Acid;3-(3,4-Difluorophenyl)propionic acid;Benzenepropanoic acid, 3,4-difluoro-;MFCD00799520;Benzenepropanoicacid,3,4-difluoro;3-(3,4-difluorophenyl)-propionic acid;SCHEMBL586063;DTXSID60381226;UOZIYCHJMUNLIG-UHFFFAOYSA-N;3-(3,4-difluorophenyl)propanoicAcid;AM9621;3,4-Difluorohydrocinnamic acid, 97%;AKOS000174666;AB07245;JS-4399;NCGC00337149-01;SY016517;FT-0643563;EN300-35591;AB01331221-02;A810285;J-200050	186.049236	1.92729	negative	enammol	pluskal_enammol_5002_F18_id
QNYIZIMKWGODMU-UHFFFAOYSA-N	QNYIZIMKWGODMU	COc1c2c(=O)cc(C(=O)O)oc2ccc1	COc1c2c(=O)cc(C(=O)O)oc2ccc1	5-METHOXY-4-OXO-4H-CHROMENE-2-CARBOXYLIC ACID	5-METHOXY-4-OXO-4H-CHROMENE-2-CARBOXYLIC ACID;SCHEMBL2768998;CCG-261713;MB10455;EN300-6763727;Z2044754604	220.037173	1.4541499999999998	positive	enammol	pluskal_enammol_5002_F18_id
GFEHBRAXQVGPQH-UHFFFAOYSA-N	GFEHBRAXQVGPQH	CCc1ccccc1N1CC(C(=O)O)CC1=O	CCc1ccccc1N1CC(C(=O)O)CC1=O	1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;63675-17-2;1-(2-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;MFCD03834519;1-(2-ETHYLPHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLICACID;SMR000079798;Enamine_005681;MLS000066193;CHEMBL1608726;DTXSID80388015;HMS1410C05;HMS2307G21;BBL004003;STK288951;AKOS000263364;AKOS016041010;IDI1_007916;VS-01474;BB 0242067;FT-0679561;EN300-10138;F76867;A868067;J-503009;1-(2-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;Z56921402;1-(2-Ethylphenyl)-5-oxo-pyrrolidine-3-carboxylic acid;F1799-0571;1-(2-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carbox ylic acid	233.105193	1.2511800000000002	both	enammol	pluskal_enammol_5002_F18_id
IINRZEIPFQHEAP-UHFFFAOYSA-N	IINRZEIPFQHEAP	NC1(C(=O)O)CCCCCC1	NC1(C(=O)O)CCCCCC1	1-AMINOCYCLOHEPTANECARBOXYLIC ACID	1-AMINOCYCLOHEPTANECARBOXYLIC ACID;6949-77-5;1-Aminocycloheptane-1-carboxylic acid;1-Amino-1-cycloheptanecarboxylic acid;Cycloheptanecarboxylic acid, 1-amino-;MFCD01318229;8WG8XGP442;NSC-22849;NSC 22849;CB 1692;BRN 2802819;UNII-8WG8XGP442;SCHEMBL60473;0-14-00-00302 (Beilstein Handbook Reference);DTXSID60219717;1-amino-cycloheptanecarboxylic acid;1-aminocycloheptane carboxylic acid;NSC22849;1-amino-cycloheptane-carboxylic acid;BBL020458;STK137211;AKOS000177534;AB91401;1-AMINOCYCLOHEPTANECARBOXYLICACID;BS-12305;SY014105;AM20100650;CS-0122319;FT-0651413;EN300-39474;A836521;Q-103570;Q27449812;Z317024840;1-Amino-1-cycloheptanecarboxylic acid, 97% (H-Ac7c-OH)	157.110279	1.1226999999999991	positive	enammol	pluskal_enammol_5002_F18_id
BACHKKMDBQNGMP-UHFFFAOYSA-N	BACHKKMDBQNGMP	Cn1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1=O	Cn1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1=O	1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-3-carboxylic acid	1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-3-carboxylic acid;1099016-99-5;1-(1-methyl-2-oxopyridine-4-carbonyl)piperidine-3-carboxylic acid;1-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidine-3-carboxylic acid;AKOS008127703;CS-0253408;EN300-64245;Z398852428;1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-3-carboxylicacid	264.111007	1.16728	both	enammol	pluskal_enammol_5002_F18_id
QZFJHHICSMDKKA-UHFFFAOYSA-N	QZFJHHICSMDKKA	COCc1c(C(=O)O)scn1	COCc1c(C(=O)O)scn1	4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid	4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid;1267962-69-5;SCHEMBL9644936;EN300-204881;4-(methoxymethyl)-1,3-thiazole-5-carboxylicacid	173.014664	0.87828	positive	enammol	pluskal_enammol_5002_F19_id
JPZSMTLLPKKQRD-UHFFFAOYSA-N	JPZSMTLLPKKQRD	O=C(O)C1CCC(C2CCCO2)O1	O=C(O)C1CCC(C2CCCO2)O1	1421601-48-0	1421601-48-0;5-(oxolan-2-yl)oxolane-2-carboxylic acid;5-(oxolan-2-yl)oxolane-2-carboxylic acid, Mixture of diastereomers;DTXSID901258944;[2,2'-bioxolane]-5-carboxylic acid;AKOS026253423;Octahydro-[2,2'-bifuran]-5-carboxylicacid;CS-0231778;Octahydro-[2,2'-bifuran]-5-carboxylic acid;[2,2'-Bifuran]-5-carboxylic acid, octahydro-;EN300-109956;Z1430585481;Octahydro[2,2 inverted exclamation marka-bifuran]-5-carboxylic acid	186.089209	0.7975999999999999	positive	enammol	pluskal_enammol_5002_F19_id
BLWLBHNBENFLEA-UHFFFAOYSA-N	BLWLBHNBENFLEA	O=C(O)CNc1ncc(C(F)(F)F)cc1	O=C(O)CNc1ncc(C(F)(F)F)cc1	923216-18-6	923216-18-6;{[5-(trifluoromethyl)pyridin-2-yl]amino}acetic acid;[[5-(Trifluoromethyl)pyridin-2-yl]amino]acetic acid;2-((5-(Trifluoromethyl)pyridin-2-yl)amino)acetic acid;2-{[5-(trifluoromethyl)pyridin-2-yl]amino}acetic acid;2-[[5-(trifluoromethyl)pyridin-2-yl]amino]acetic acid;([5-(Trifluoromethyl)pyridin-2-yl]amino)acetic acid;SCHEMBL8012229;BLWLBHNBENFLEA-UHFFFAOYSA-N;AKOS000193077;TS-00494;EN300-39030;2-((5-(Trifluoromethyl)pyridin-2-yl)amino)aceticacid;2-(5-(trifluoromethyl)pyridin-2-ylamino)acetic acid;Z199622112	220.045962	1.16158	both	enammol	pluskal_enammol_5002_F19_id
IQLFFGJLHQSXST-UHFFFAOYSA-N	IQLFFGJLHQSXST	CCC(C)n1ncc2c(C(=O)O)cc(C)nc21	CCC(C)n1ncc2c(C(=O)O)cc(C)nc21	1-(butan-2-yl)-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	1-(butan-2-yl)-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;934106-80-6;1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;DTXSID901148901;AKOS000147765;CS-0253104;EN300-62432;Z240122600;1-(butan-2-yl)-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid;6-Methyl-1-(1-methylpropyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	233.116427	1.87108	both	enammol	pluskal_enammol_5002_F19_id
OQMYZVWIXPPDDE-UHFFFAOYSA-N	OQMYZVWIXPPDDE	O=C(O)CNC1CCCCC1	O=C(O)CNC1CCCCC1	N-CYCLOHEXYLGLYCINE	"N-CYCLOHEXYLGLYCINE;2-(cyclohexylamino)acetic acid;Glycine, N-cyclohexyl-;58695-41-3;NSC-195679;hexahydrophenylglycine;BRN 2085015;NSC195679;N-Cyclohexyl Glycine;racemic cyclohexylglycine;HNZ6QM5BWX;(cyclohexylamino)acetic acid;2-(cyclohexylamino)aceticacid;0-12-00-00007 (Beilstein Handbook Reference);SCHEMBL122347;DTXSID00207390;OQMYZVWIXPPDDE-UHFFFAOYSA-N;AKOS000101748;NSC 195679;CS-0356259;EN300-145908;Q27462885;2-(cyclohexylamino)acetic acid hydrochloride;56676-70-1;""2-(cyclohexylamino)acetic acid;hydrochloride"";cyclohexylglycine hydrochloride;SCHEMBL640396;QVQWXSBOYDWWPU-UHFFFAOYSA-N;MFCD16990652;AKOS015848421;AM83646;2-(cyclohexylamino)aceticacidhydrochloride;WS-01527;2-(CYCLOHEXYLAMINO)ACETIC ACID HCL;CS-0257455;EN300-67306;W15240;Z1259273154"	157.110279	0.9932999999999994	positive	enammol	pluskal_enammol_5002_F19_id
RRORMRIOTRAKRM-UHFFFAOYSA-N	RRORMRIOTRAKRM	CC1CCN(c2nccc(C(=O)O)c2)C1	CC1CCN(c2nccc(C(=O)O)c2)C1	2-(3-methylpyrrolidin-1-yl)pyridine-4-carboxylic acid	2-(3-methylpyrrolidin-1-yl)pyridine-4-carboxylic acid;1275694-90-0;AKOS010474026;CS-0230121;EN300-102368;2-(3-methylpyrrolidin-1-yl)pyridine-4-carboxylicacid;Z785809492	206.105528	1.19068	positive	enammol	pluskal_enammol_5002_F19_id
IAYRQXXYXXMLQO-UHFFFAOYSA-N	IAYRQXXYXXMLQO	Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O	Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O	1098365-93-5	1098365-93-5;1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-4-carboxylic acid;1-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidine-4-carboxylic acid;1-(1-methyl-2-oxopyridine-4-carbonyl)piperidine-4-carboxylic acid;AKOS008127506;EN300-64059;Z398822894;1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-4-carboxylicacid	264.111007	1.16728	both	enammol	pluskal_enammol_5002_F19_id
DTSDLWAOZTXSRD-UHFFFAOYSA-N	DTSDLWAOZTXSRD	O=C(O)c1cc(C(F)(F)F)ns1	O=C(O)c1cc(C(F)(F)F)ns1	1487375-88-1	1487375-88-1;3-(Trifluoromethyl)-1,2-thiazole-5-carboxylic acid;3-(TRIFLUOROMETHYL)ISOTHIAZOLE-5-CARBOXYLIC ACID;MFCD30717651;AT21212;EN300-7354823	196.975834	1.7506799999999998	negative	enammol	pluskal_enammol_5002_F19_id
LGMYDWYBEAWGAV-UHFFFAOYSA-N	LGMYDWYBEAWGAV	O=C(O)c1c(C(F)(F)F)ncs1	O=C(O)c1c(C(F)(F)F)ncs1	4-(TRIFLUOROMETHYL)THIAZOLE-5-CARBOXYLIC ACID	4-(TRIFLUOROMETHYL)THIAZOLE-5-CARBOXYLIC ACID;167548-89-2;4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid;MFCD14551345;5-Thiazolecarboxylic acid, 4-(trifluoromethyl)-;SCHEMBL1417795;AKOS016352826;AS-67390;SY124163;CS-0038452;EN300-208855;4-(TRIFLUOROMETHYL)THIAZOLE-5-CARBOXYLICACID;F2147-8276;Z1255421097	196.975834	1.75068	missing	enammol	pluskal_enammol_5002_F20_id
GQDZSSODSXPNQY-UHFFFAOYSA-N	GQDZSSODSXPNQY	Cn1nc(C(C)(C)C)c2c1ncc(C(=O)O)c2	Cn1nc(C(C)(C)C)c2c1ncc(C(=O)O)c2	3-tert-butyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid	3-tert-butyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;926257-81-0;3-tert-butyl-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;BMB25781;AKOS002434771;CS-0252637;EN300-61044;Z240124222;3-tert-butyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	233.116427	1.42616	both	enammol	pluskal_enammol_5002_F20_id
CBPACNWSZHPURF-UHFFFAOYSA-N	CBPACNWSZHPURF	CNC(=O)NC1(C(=O)O)CCCC1	CNC(=O)NC1(C(=O)O)CCCC1	1-[(methylcarbamoyl)amino]cyclopentane-1-carboxylic acid	1-[(methylcarbamoyl)amino]cyclopentane-1-carboxylic acid;954567-53-4;1-(methylcarbamoylamino)cyclopentane-1-carboxylic acid;AKOS000150731;EN300-52118;1-(3-Methylureido)cyclopentane-1-carboxylicacid;AB01005442-01;1-(3-Methylureido)cyclopentane-1-carboxylic acid;Z228368286	186.100442	0.3127999999999995	both	enammol	pluskal_enammol_5002_F20_id
MFNFSGSVEKBLKU-UHFFFAOYSA-N	MFNFSGSVEKBLKU	CNc1nnc(CC(=O)O)s1	CNc1nnc(CC(=O)O)s1	2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]acetic acid	2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]acetic acid;1461713-54-1;AKOS023624052;EN300-134811;2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]aceticacid;Z1650188404	173.025897	-0.2284200000000005	missing	enammol	pluskal_enammol_5002_F20_id
YCJCLDOHESCJRP-UHFFFAOYSA-N	YCJCLDOHESCJRP	O=C(O)c1c2cccnc2c(Cl)cc1	O=C(O)c1c2cccnc2c(Cl)cc1	8-chloroquinoline-5-carboxylic acid	8-chloroquinoline-5-carboxylic acid;121490-68-4;8-Chloro-5-quinolinecarboxylic acid;NSC139053;5-Quinolinecarboxylic acid, 8-chloro-;SCHEMBL3899127;YCJCLDOHESCJRP-UHFFFAOYSA-N;8-chloroquinoline-5-carboxylicacid;DTXSID701293459;MFCD24481580;AKOS022188348;NSC-139053;SB71280;AS-43039;EN300-193714;A934416;Z1508940587	207.008706	2.10327	both	enammol	pluskal_enammol_5002_F20_id
FKIVXFAXQUEDDA-UHFFFAOYSA-N	FKIVXFAXQUEDDA	Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O	Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O	1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-2-carboxylic acid	1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-2-carboxylic acid;1218030-77-3;1-(1-methyl-2-oxopyridine-4-carbonyl)piperidine-2-carboxylic acid;1-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidine-2-carboxylic acid;AKOS008127744;EN300-64756;Z398860968;1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-2-carboxylicacid	264.111007	1.30978	both	enammol	pluskal_enammol_5002_F20_id
PPMABERJXVCMJH-UHFFFAOYSA-N	PPMABERJXVCMJH	CC1CCC(C(=O)O)NC1C	CC1CCC(C(=O)O)NC1C	5,6-Dimethylpiperidine-2-carboxylic acid	"5,6-Dimethylpiperidine-2-carboxylic acid;1909309-74-5;5,6-Dimethylpiperidine-2-carboxylicacid;EN300-253908;5,6-dimethylpiperidine-2-carboxylic acid hydrochloride;1909309-75-6;""5,6-dimethylpiperidine-2-carboxylic acid;hydrochloride"";AKOS033887451;EN300-257091;5,6-dimethylpiperidine-2-carboxylicacidhydrochloride;Z2350909288"	157.110279	0.8476000000000001	positive	enammol	pluskal_enammol_5002_F20_id
VSMUINIVQILHPJ-UHFFFAOYSA-N	VSMUINIVQILHPJ	O=C(O)CCN1C(=O)c2c(nccc2)C1=O	O=C(O)CCN1C(=O)c2c(nccc2)C1=O	131570-34-8	131570-34-8;3-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid;3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanoic acid;MFCD11501635;3-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}propanoic acid;3-(5,7-Dioxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)propanoic acid;BBL031930;STK802402;AKOS000265824;VS-10859;CS-0444599;EN300-191889;3-(5,7-Dioxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)propanoicacid	220.048407	0.0428799999999998	positive	enammol	pluskal_enammol_5002_F20_id
YAOWVWIUOKVULJ-UHFFFAOYSA-N	YAOWVWIUOKVULJ	Cc1cn(-c2ccc(F)cc2)nc1C(=O)O	Cc1cn(-c2ccc(F)cc2)nc1C(=O)O	1-(4-fluorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid	1-(4-fluorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid;937393-28-7;1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid;SCHEMBL398111;YAOWVWIUOKVULJ-UHFFFAOYSA-N;AKOS033971223;EN300-203003;Z1696862628;1-(4-fluorophenyl)-4-methyl-1H-pyrazole-3-carboxylicacid	220.064806	1.7185899999999998	positive	enammol	pluskal_enammol_5002_F21_id
QYDCOBHVEKDBSW-UHFFFAOYSA-N	QYDCOBHVEKDBSW	O=C(O)CS(=O)(=O)c1ccccc1Cl	O=C(O)CS(=O)(=O)c1ccccc1Cl	2-(2-chlorobenzenesulfonyl)acetic acid	2-(2-chlorobenzenesulfonyl)acetic acid;82224-89-3;2-(2-chlorophenyl)sulfonylacetic acid;2-(2-chlorobenzenesulfonyl)aceticacid;EN300-1663615	233.975357	1.0902900000000002	missing	enammol	pluskal_enammol_5002_F21_id
YRYYIHGIWKUSPG-UHFFFAOYSA-N	YRYYIHGIWKUSPG	O=C(O)c1cnc(C(F)F)cc1	O=C(O)c1cnc(C(F)F)cc1	6-(DIFLUOROMETHYL)NICOTINIC ACID	6-(DIFLUOROMETHYL)NICOTINIC ACID;913091-98-2;6-(Difluoromethyl)-3-pyridinecarboxylic acid;6-(DIFLUOROMETHYL)PYRIDINE-3-CARBOXYLIC ACID;MFCD16621992;6-Difluoromethyl-nicotinic acid;6-?(difluoromethyl)?nicotinic acid;SCHEMBL22436933;DTXSID20717845;TQU0368;YRYYIHGIWKUSPG-UHFFFAOYSA-N;AKOS023600970;AB71409;AS-54923;SY123317;6-(Difluoromethyl)-3-pyridinecarboxylicacid;2-(Difluoromethyl)pyridine-5-carboxylic acid;CS-0094705;EN300-148384;W11081;A916900;Z1255375051	173.028835	1.60798	both	enammol	pluskal_enammol_5002_F21_id
KPPCPQREZHKKRA-UHFFFAOYSA-N	KPPCPQREZHKKRA	O=C(O)c1csc(C(F)(F)F)n1	O=C(O)c1csc(C(F)(F)F)n1	915030-08-9	"915030-08-9;2-(Trifluoromethyl)thiazole-4-carboxylic acid;2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid;C5H2F3NO2S;MFCD09258845;2-Trifluoromethyl-thiazole-4-carboxylic acid;4-Thiazolecarboxylic acid, 2-(trifluoromethyl)-;SCHEMBL287556;DTXSID60651754;AKOS006282785;AS-5422;CS-W019092;SB12304;BL007644;SY042896;2-(Trifluoromethyl)thiazole-4-carboxylicacid;FT-0682836;A23308;EN300-127628;2-trifluoromethyl-1,3-thiazole-4 carboxylic acid;J-506685;Z1198187057;2-(Trifluoromethyl)thiazole-4-carboxylic acid, 95% (GC);""2-Trifluoromethyl-thiazole-4-carboxylic acid;2-(Trifluoromethyl)thiazole-4-carboxylic acid"""	196.975834	1.7506799999999998	negative	enammol	pluskal_enammol_5002_F21_id
UYHPMGMXSFLPOF-UHFFFAOYSA-N	UYHPMGMXSFLPOF	Cc1ccc(S(=O)(=O)n2ccc(C(=O)O)c2)cc1	Cc1ccc(S(=O)(=O)n2ccc(C(=O)O)c2)cc1	106058-86-0	106058-86-0;N-Tosyl-3-pyrrolecarboxylic Acid;1-Tosyl-1H-pyrrole-3-carboxylic acid;N-Tosyl-1H-pyrrole-3-carboxylic acid;1-(4-methylphenyl)sulfonylpyrrole-3-carboxylic Acid;1-[(4-methylphenyl)sulfonyl]-1H-pyrrole-3-carboxylic acid;1-tosyl-1H-pyrrole-3-carboxylicacid;N-Tosyl-pyrrole-3-carboxylic acid;MFCD00145013;1-(Toluene-4-sulfonyl)-1H-pyrrole-3-carboxylic acid;1-TOSYL-PYRROLE-3-CARBOXYLIC ACID;N-Tosyl-3-pyrrolecarboxylicAcid;N-TOSYL-PYRRLE-3-CARBOXYLIC ACID;1H-Pyrrole-3-carboxylic acid, 1-[(4-methylphenyl)sulfonyl]-;SCHEMBL1504624;DTXSID20369207;UYHPMGMXSFLPOF-UHFFFAOYSA-N;STK503380;AKOS005146213;AC-7298;SB62418;AS-38512;SY005547;A2019;BB 0237691;CS-0172157;FT-0654550;n-tosyl-3-pyrrolecarboxylic acid, AldrichCPR;EN300-73409;Q-101889;1-(Toluene-4-sulfonyl)-1H-pyrrole-3-carboxyli c acid;Z1160796967;1-(4-methylbenzenesulfonyl)-1H-pyrrole-3-carboxylic acid	265.040879	1.51429	negative	enammol	pluskal_enammol_5002_F21_id
DYVLIAKTPXNRIO-UHFFFAOYSA-N	DYVLIAKTPXNRIO	CN1CCCC1CCC(=O)O	CN1CCCC1CCC(=O)O	3-(1-methylpyrrolidin-2-yl)propanoic acid	"3-(1-methylpyrrolidin-2-yl)propanoic acid;37977-73-4;SCHEMBL19708766;AKOS006316510;3-(1-methylpyrrolidin-2-yl)propanoicacid;CS-0451879;EN300-299286;3-(1-methylpyrrolidin-2-yl)propanoic acid hydrochloride;18325-19-4;""3-(1-methylpyrrolidin-2-yl)propanoic acid;hydrochloride"";EN300-301579;3-(1-methylpyrrolidin-2-yl)propanoicacidhydrochloride;Z2517419474"	157.110279	0.9453999999999998	positive	enammol	pluskal_enammol_5002_F21_id
KFSYXJLUCGGLBK-UHFFFAOYSA-N	KFSYXJLUCGGLBK	O=C(O)c1nc2ccccc2cc1Cl	O=C(O)c1nc2ccccc2cc1Cl	3-chloroquinoline-2-carboxylic acid	3-chloroquinoline-2-carboxylic acid;1803567-61-4;Chlorchinolincarbonsaure;SCHEMBL2777042;MFCD26521657;AKOS027196338;EN300-215440;Z1813103465	207.008706	2.10327	positive	enammol	pluskal_enammol_5002_F21_id
KKAYYILOIWIYOE-UHFFFAOYSA-N	KKAYYILOIWIYOE	CC(C)(C)OC1CC(CC(=O)O)C1	CC(C)(C)OC1CC(CC(=O)O)C1	1803594-07-1	1803594-07-1;2-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]acetic acid;2-(3-(tert-Butoxy)cyclobutyl)acetic acid;2-[3-(tert-butoxy)cyclobutyl]acetic acid;SCHEMBL18327254;DTXSID101244311;AKOS026745194;EN300-172055;Cyclobutaneacetic acid, 3-(1,1-dimethylethoxy)-	186.125594	2.0548	missing	enammol	pluskal_enammol_5002_F21_id
VXGYRCVTBHVXMZ-UHFFFAOYSA-N	VXGYRCVTBHVXMZ	O=C(O)c1cc2cccnc2cc1	O=C(O)c1cc2cccnc2cc1	Quinoline-6-carboxylic acid	Quinoline-6-carboxylic acid;10349-57-2;6-Quinolinecarboxylic acid;MFCD00047613;EINECS 233-761-4;AI3-24365;ChemDiv3_014140;quinoline-6-carboylic acid;Quinolin-6-carboxylic acid;6-quinoline carboxylic acid;Oprea1_754929;Oprea1_814491;SCHEMBL323178;DTXSID7065047;SCHEMBL16915186;VXGYRCVTBHVXMZ-UHFFFAOYSA-;HMS1513C16;BCP27343;STK257593;AKOS000270292;AC-1785;CS-W004855;FS-2477;HY-W004855;SB30305;SDCCGMLS-0065931.P001;IDI1_029938;NCGC00330460-01;SY003115;AM20070255;BB 0253218;EU-0033254;FT-0600958;Q0077;EN300-39293;AB01325452-02;SR-01000596890;SR-01000596890-1;W-108848;F0406-3604;Z382700998;InChI=1/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)	173.047678	1.4498699999999998	positive	enammol	pluskal_enammol_5002_F22_id
BMFLSPIHCSBCAX-UHFFFAOYSA-N	BMFLSPIHCSBCAX	CCc1nnc(C(=O)O)s1	CCc1nnc(C(=O)O)s1	5-Ethyl-1,3,4-thiadiazole-2-carboxylic acid	"5-Ethyl-1,3,4-thiadiazole-2-carboxylic acid;1523440-52-9;AT38040;5-Ethyl-1,3,4-thiadiazole-2-carboxylicacid;EN300-250949;potassium 5-ethyl-1,3,4-thiadiazole-2-carboxylate;1909319-71-6;""potassium;5-ethyl-1,3,4-thiadiazole-2-carboxylate"";AT38041;EN300-249374;Potassium5-ethyl-1,3,4-thiadiazole-2-carboxylate"	158.014998	0.6892799999999999	missing	enammol	pluskal_enammol_5002_F22_id
YTKCURONSSHPOB-UHFFFAOYSA-N	YTKCURONSSHPOB	CC(C)(CC1CCOCC1)C(=O)O	CC(C)(CC1CCOCC1)C(=O)O	2,2-dimethyl-3-(oxan-4-yl)propanoic acid	2,2-dimethyl-3-(oxan-4-yl)propanoic acid;1262408-58-1;2,2-Dimethyl-3-(tetrahydro-2H-pyran-4-yl)propanoic acid;AKOS012032245;AT29477;KS-9077;2,2-dimethyl-3-(oxan-4-yl)propanoicacid;EN300-108317;F8881-7108;Z995179826	186.125594	1.9139	missing	enammol	pluskal_enammol_5002_F22_id
WJQPYKXTWOTIBA-UHFFFAOYSA-N	WJQPYKXTWOTIBA	Cc1cc(C(=O)O)nn1-c1cc(F)ccc1	Cc1cc(C(=O)O)nn1-c1cc(F)ccc1	1-(3-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid	1-(3-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid;1226167-76-5;1-(3-fluorophenyl)-5-methylpyrazole-3-carboxylic acid;BZB16776;AKOS010813331;KS-8987;EN300-127391;Z825723066;1-(3-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylicacid	220.064806	1.7185899999999998	positive	enammol	pluskal_enammol_5002_F22_id
JGQPBHPEMZZFQM-UHFFFAOYSA-N	JGQPBHPEMZZFQM	O=C(O)c1nn(-c2ccccc2F)c(=O)cc1	O=C(O)c1nn(-c2ccccc2F)c(=O)cc1	1-(2-FLUOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZINE-3-CARBOXYLIC ACID	1-(2-FLUOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZINE-3-CARBOXYLIC ACID;926231-98-3;1-(2-fluorophenyl)-6-oxopyridazine-3-carboxylic acid;BMB23198;AKOS000127061;CS-0225138;EN300-122879;Z335438884;1-(2-FLUOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZINE-3-CARBOXYLICACID	234.04407	1.72497	negative	enammol	pluskal_enammol_5002_F22_id
FVBSIABDRNWLLI-UHFFFAOYSA-N	FVBSIABDRNWLLI	CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O	CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O	2-hydroxy-2-methyl-3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanoic acid	2-hydroxy-2-methyl-3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanoic acid;1378917-12-4;2-hydroxy-2-methyl-3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanoic acid;AKOS013797474;EN300-189354;Z1945984113;2-hydroxy-2-methyl-3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanoicacid	265.056192	1.54788	both	enammol	pluskal_enammol_5002_F22_id
QVWCQOSJFUMRFM-UHFFFAOYSA-N	QVWCQOSJFUMRFM	O=C(O)c1noc(-c2ccccc2F)c1	O=C(O)c1noc(-c2ccccc2F)c1	668970-73-8	668970-73-8;5-(2-fluorophenyl)isoxazole-3-carboxylic acid;5-(2-fluorophenyl)-1,2-oxazole-3-carboxylic acid;SCHEMBL70022;DTXSID20588411;QVWCQOSJFUMRFM-UHFFFAOYSA-N;MFCD07377266;AKOS000138289;AT15622;CCG-311884;NCGC00334642-01;5-(2-fluorophenyl)isoxazole-3-carboxylicacid;EN300-36658;5-(2-fluoro-phenyl)-isoxazole-3-carboxylic acid;AB01327279-02;F2135-0583;Z240119382	207.033171	1.7441699999999998	missing	enammol	pluskal_enammol_5002_F22_id
SZTWYWTZDUJKII-UHFFFAOYSA-N	SZTWYWTZDUJKII	O=C(O)c1nc2c(ccc(F)c2)s1	O=C(O)c1nc2c(ccc(F)c2)s1	139425-47-1	139425-47-1;5-Fluoro-1,3-benzothiazole-2-carboxylic acid;5-FLUORO-2-BENZOTHIAZOLECARBOXYLIC ACID;2-Benzothiazolecarboxylic acid, 5-fluoro-;SCHEMBL3642370;DTXSID70597437;AKOS006309041;5-Fluorobenzo[d]thiazole-2-carboxylicacid;5-Fluorobenzo[d]thiazole-2-carboxylic acid;EN300-267656	196.994678	1.65047	missing	enammol	pluskal_enammol_5002_F22_id
CDSKFICLVMNVMI-UHFFFAOYSA-N	CDSKFICLVMNVMI	CC(=O)N1CC(OCC(=O)O)C1	CC(=O)N1CC(OCC(=O)O)C1	2-[(1-acetylazetidin-3-yl)oxy]acetic acid	2-[(1-acetylazetidin-3-yl)oxy]acetic acid;1781792-63-9;2-(1-acetylazetidin-3-yl)oxyacetic acid;2-((1-acetylazetidin-3-yl)oxy)acetic acid;AKOS023810917;2-[(1-acetylazetidin-3-yl)oxy]aceticacid;E72937;EN300-259004;Z2379579092	173.068808	-0.6817000000000004	both	enammol	pluskal_enammol_5002_G3_id
VNHLEFHDAHNXIU-UHFFFAOYSA-N	VNHLEFHDAHNXIU	O=C(O)c1nn(-c2ccc(F)cc2)c(=O)cc1	O=C(O)c1nn(-c2ccc(F)cc2)c(=O)cc1	1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid	1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid;926238-43-9;1-(4-Fluoro-phenyl)-6-oxo-1,6-dihydro-pyridazine-3-carboxylic acid;1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylic acid;AKOS000133385;AT13833;CS-0247336;EN300-36469;A920381;Z330915526;1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylicacid	234.04407	1.72497	negative	enammol	pluskal_enammol_5002_G3_id
VXGVPBUIHUSJID-UHFFFAOYSA-N	VXGVPBUIHUSJID	O=C(O)c1c(-c2ccc(F)cc2)ocn1	O=C(O)c1c(-c2ccc(F)cc2)ocn1	1083246-33-6	1083246-33-6;5-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid;5-(4-FLUORO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID;5-(4-Fluorophenyl)oxazole-4-carboxylic acid;SCHEMBL1167030;DTXSID20680742;VXGVPBUIHUSJID-UHFFFAOYSA-N;AMY17655;MFCD07376155;AKOS010901901;AS-38432;5-(4-Fluorophenyl)oxazole-4-carboxylicacid;CS-0440558;EN300-90878;F8889-2801;Z838909172	207.033171	1.74417	missing	enammol	pluskal_enammol_5002_G3_id
ITQRUBZAMQULTO-UHFFFAOYSA-N	ITQRUBZAMQULTO	Cc1c(Cl)cc(N2N=C(C(=O)O)CCC2=O)cc1	Cc1c(Cl)cc(N2N=C(C(=O)O)CCC2=O)cc1	1-(3-chloro-4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid	1-(3-chloro-4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;731795-80-5;1-(3-chloro-4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;MLS001176835;CHEMBL1367614;HMS2872H03;STL191415;AKOS000125744;SMR000588778;CS-0243334;EN300-26251;Z56955533;1-(3-chloro-4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylicacid;1-(3-chloro-4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid, AldrichCPR	266.04582	1.7805	negative	enammol	pluskal_enammol_5002_G3_id
QUPGXFAIRJFVSK-UHFFFAOYSA-N	QUPGXFAIRJFVSK	Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1	Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1	1-(4-fluoro-2-methylphenyl)-1H-pyrazole-3-carboxylic acid	1-(4-fluoro-2-methylphenyl)-1H-pyrazole-3-carboxylic acid;1152536-04-3;1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid;CWB53604;AKOS009260944;EN300-132143;Z362757498;1-(4-fluoro-2-methylphenyl)-1H-pyrazole-3-carboxylicacid	220.064806	1.71859	positive	enammol	pluskal_enammol_5002_G3_id
OIJKDNJQZYVNGD-UHFFFAOYSA-N	OIJKDNJQZYVNGD	O=C(O)c1cc2c(F)ccc(F)c2[nH]1	O=C(O)c1cc2c(F)ccc(F)c2[nH]1	4,7-difluoro-1H-indole-2-carboxylic acid	4,7-difluoro-1H-indole-2-carboxylic acid;247564-67-6;MFCD01863159;SCHEMBL22747188;AKOS009462307;AT24670;4,7-difluoro-1H-indole-2-carboxylicacid;PS-18832;SY292513;CS-0261811;EN300-80128;Z415636028	197.028835	1.66117	negative	enammol	pluskal_enammol_5002_G3_id
PMXJWTHGUDCZIN-UHFFFAOYSA-N	PMXJWTHGUDCZIN	O=C(O)C12COC(CCO1)C2	O=C(O)C12COC(CCO1)C2	2287260-27-7	"2287260-27-7;sodium 2,6-dioxabicyclo[3.2.1]octane-1-carboxylate;""Sodium;2,6-dioxabicyclo[3.2.1]octane-1-carboxylate"";EN300-6736394"	158.057909	0.0189999999999999	missing	enammol	pluskal_enammol_5002_G3_id
DSRGXKZFDRMHKN-UHFFFAOYSA-N	DSRGXKZFDRMHKN	COCc1nc(C)c(C(=O)O)s1	COCc1nc(C)c(C(=O)O)s1	136204-50-7	136204-50-7;2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid;2-(Methoxymethyl)-4-methylthiazole-5-carboxylic acid;5-Thiazolecarboxylic acid, 2-(methoxymethyl)-4-methyl-;2-methoxymethyl-4-methylthiazole-5-carboxylic acid;SCHEMBL9120822;DSRGXKZFDRMHKN-UHFFFAOYSA-N;AKOS010815739;TS-00234;EN300-119790;2-(Methoxymethyl)-4-methylthiazole-5-carboxylicacid;Z825741960	187.030314	1.13199	positive	enammol	pluskal_enammol_5002_G3_id
OOEMUJWRASPUTQ-UHFFFAOYSA-N	OOEMUJWRASPUTQ	Cc1nn(-c2c(F)cc(F)cc2)c(C)c1CC(=O)O	Cc1nn(-c2c(F)cc(F)cc2)c(C)c1CC(=O)O	926239-71-6	926239-71-6;2-[1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid;[1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid;2-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid;AKOS000132950;CS-0248773;EN300-41340;Z239550884;2-[1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]aceticacid	266.086684	2.0403	both	enammol	pluskal_enammol_5002_G4_id
BNNODLZYXWQEES-UHFFFAOYSA-N	BNNODLZYXWQEES	O=C(O)c1cc(-c2ccccc2F)no1	O=C(O)c1cc(-c2ccccc2F)no1	3-(2-fluorophenyl)isoxazole-5-carboxylic acid	3-(2-fluorophenyl)isoxazole-5-carboxylic acid;842973-74-4;3-(2-fluorophenyl)-1,2-oxazole-5-carboxylic acid;3-(2-Fluoro-phenyl)-isoxazole-5-carboxylic acid;MFCD06011108;3-(2-Fluorophenyl)isoxazole-5-carboxylicacid;SCHEMBL4277391;DTXSID80390274;BNNODLZYXWQEES-UHFFFAOYSA-N;BBL039450;STK341641;AKOS000303340;NCGC00319408-01;LS-03313;EN300-92834;3-(2-fluorophenyl)-isoxazole-5-carboxylic acid;AB01315789-02;A923276;SR-01000325084;SR-01000325084-1;3-(2-FLUOROPHENYL)-5-ISOXAZOLECARBOXYLIC ACID;Z369737534;3-(2-fluoro-phenyl)-isoxazole-5-carboxylic acid, AldrichCPR	207.033171	1.74417	negative	enammol	pluskal_enammol_5002_G4_id
DKCCMQRKDKYYCA-UHFFFAOYSA-N	DKCCMQRKDKYYCA	Nc1nc(-c2ccccc2)c(CC(=O)O)s1	Nc1nc(-c2ccccc2)c(CC(=O)O)s1	(2-Amino-4-phenyl-1,3-thiazol-5-yl)acetic acid	(2-Amino-4-phenyl-1,3-thiazol-5-yl)acetic acid;49779-98-8;2-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetic acid;NSC157421;2-(2-Amino-4-phenylthiazol-5-yl)acetic acid;MLS002920663;MFCD00022453;NSC-157421;NCIStruc1_000780;NCIStruc2_000656;CHEMBL1742133;SCHEMBL11872214;DTXSID60303221;HMS1619P22;BBL010058;CCG-37525;NCGC00014429;NCI157421;STK711143;AKOS001723785;CCG-122702;NCGC00014429-02;NCGC00097534-01;NCI60_001143;SMR001798250;VS-02302;2-(2-Amino-4-phenylthiazol-5-yl)aceticacid;BB 0218641;CS-0216649;EN300-53566;Z48847695;(2-imino-4-phenyl-2,3-dihydro-1,3-thiazol-5-yl)acetic acid	234.046299	1.2040600000000006	positive	enammol	pluskal_enammol_5002_G4_id
URBJSPPYJLBMTQ-UHFFFAOYSA-N	URBJSPPYJLBMTQ	CC(C(=O)O)N1CCNC1=O	CC(C(=O)O)N1CCNC1=O	2-(2-oxoimidazolidin-1-yl)propanoic acid	2-(2-oxoimidazolidin-1-yl)propanoic acid;1218387-56-4;SCHEMBL6070484;AKOS009150246;2-(2-oxoimidazolidin-1-yl)propanoicacid;CS-0239694;EN300-217816;Z285172076	158.069142	-0.5152999999999999	positive	enammol	pluskal_enammol_5002_G4_id
VOLGFCKUDWAJQS-UHFFFAOYSA-N	VOLGFCKUDWAJQS	CC(=O)Nc1c(F)ccc(C(=O)O)c1	CC(=O)Nc1c(F)ccc(C(=O)O)c1	3-acetamido-4-fluorobenzoic acid	3-acetamido-4-fluorobenzoic acid;401-37-6;3-(acetylamino)-4-fluorobenzoic acid;NZG;3-acetamido-4-fluorobenzoicacid;SCHEMBL16234575;AKOS009267705;EN300-53858;Z364328788	197.048821	1.0469799999999998	negative	enammol	pluskal_enammol_5002_G4_id
QQVQLBWLSRYPHC-UHFFFAOYSA-N	QQVQLBWLSRYPHC	Cc1c(Cl)cnn1CC(=O)O	Cc1c(Cl)cnn1CC(=O)O	180741-45-1	180741-45-1;(4-chloro-5-methyl-1H-pyrazol-1-yl)acetic acid;2-(4-Chloro-5-methyl-1H-pyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;MFCD03419600;(4-Chloro-5-methyl-pyrazol-1-yl)-acetic acid;(4-chloro-5-methylpyrazol-1-yl)acetic acid;SCHEMBL15484968;QQVQLBWLSRYPHC-UHFFFAOYSA-N;DTXSID801263435;STK313086;AKOS000308214;LS-03923;CS-0217738;4-Chloro-5-methyl-1H-pyrazole-1-acetic acid;EN300-83559;2-(4-Chloro-5-methyl-1H-pyrazol-1-yl)aceticacid;F2169-1103;Z1198162429	174.019605	0.8748099999999996	both	enammol	pluskal_enammol_5002_G4_id
MCGPYPCNQMMCHY-UHFFFAOYSA-N	MCGPYPCNQMMCHY	COC(C)c1ncc(C(=O)O)s1	COC(C)c1ncc(C(=O)O)s1	2-(1-methoxyethyl)-1,3-thiazole-5-carboxylic acid	2-(1-methoxyethyl)-1,3-thiazole-5-carboxylic acid;1384428-28-7;SCHEMBL16793665;AKOS018172350;EN300-100438;2-(1-methoxyethyl)-1,3-thiazole-5-carboxylicacid;Z1335088386	187.030314	1.43928	both	enammol	pluskal_enammol_5002_G4_id
WPHZWRNCRXEJOB-UHFFFAOYSA-N	WPHZWRNCRXEJOB	Cc1nn(-c2cc(F)ccc2)cc1C(=O)O	Cc1nn(-c2cc(F)ccc2)cc1C(=O)O	1-(3-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid	1-(3-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid;1250985-70-6;1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;AKOS010813721;EN300-251919;Z825723370;1-(3-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylicacid	220.064806	1.71859	both	enammol	pluskal_enammol_5002_G4_id
KPDQYWXXBXYFHQ-UHFFFAOYSA-N	KPDQYWXXBXYFHQ	O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1	O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1	923226-69-1	923226-69-1;1-{[(2-fluorophenyl)amino]carbonyl}piperidine-3-carboxylic acid;1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid;1-((2-Fluorophenyl)carbamoyl)piperidine-3-carboxylic acid;1-[[(2-Fluorophenyl)amino]carbonyl]piperidine-3-carboxylic acid;AKOS000132925;AKOS016899845;CS-0248622;EN300-40493;F75306;J-504127;1-((2-Fluorophenyl)carbamoyl)piperidine-3-carboxylicacid;1-(2-fluorophenylcarbamoyl)piperidine-3-carboxylic acid;Z228588598	266.106671	1.7735900000000002	both	enammol	pluskal_enammol_5002_G5_id
QLZNISOPACYKOR-UHFFFAOYSA-N	QLZNISOPACYKOR	O=C(O)c1c2nccnc2ccc1	O=C(O)c1c2nccnc2ccc1	quinoxaline-5-carboxylic acid	quinoxaline-5-carboxylic acid;6924-66-9;MFCD02854494;QUINOXALINE-5-CARBOXYLICACID;SCHEMBL950048;DTXSID00354595;AMY14070;BBL100684;STL554478;AKOS000270304;AB12722;CS-W022952;SS-4030;SY039594;BB 0253150;EU-0033336;FT-0647246;VU0085233-3;EN300-134506;A836407;J-524210;Z1201621887;InChI=1/C9H6N2O2/c12-9(13)6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,(H,12,13	174.042927	0.8448699999999999	positive	enammol	pluskal_enammol_5002_G5_id
NVWXSGQHHUSSOU-UHFFFAOYSA-N	NVWXSGQHHUSSOU	O=C(O)CNC(=O)c1ccc(F)cc1	O=C(O)CNC(=O)c1ccc(F)cc1	p-Fluorohippuric acid	p-Fluorohippuric acid;366-79-0;(4-Fluoro-benzoylamino)-acetic acid;n-(4-fluorobenzoyl)glycine;2-[(4-fluorobenzoyl)amino]acetic Acid;2-(4-Fluorobenzamido)acetic acid;Glycine, N-(4-fluorobenzoyl)-;Hippuric acid, p-fluoro-;4-fluorohippuric acid;2-[(4-fluorophenyl)formamido]acetic acid;YM-385461;UNII-6DD1839D93;6DD1839D93;p-fluoro-hippuric acid;4-fluoro-hippuric acid;Oprea1_125280;SCHEMBL1742166;2-(4-Fluorobenzamido)aceticacid;(4-fluorobenzoylamino)acetic acid;DTXSID30351395;HMS1757J10;MFCD00462263;N-[(4-fluorophenyl)carbonyl]glycine;STL140667;AKOS000114595;3J-330S;4-Fluorohippuric acid, analytical standard;YM 385461;CS-0307438;EN300-00196;T72371;(4-fluoro-benzoylamino)-acetic acid, AldrichCPR;Q27264564;Z56896220	197.048821	0.58539	negative	enammol	pluskal_enammol_5002_G5_id
ZZCGVEYHZSLNKD-UHFFFAOYSA-N	ZZCGVEYHZSLNKD	CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O	CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O	2-[4-(trifluoromethyl)phenoxy]propanoic Acid	2-[4-(trifluoromethyl)phenoxy]propanoic Acid;69484-34-0;2-[4-(TRIFLUOROMETHYL)PHENOXY]PROPIONIC ACID;2-(4-(Trifluoromethyl)phenoxy)propanoic acid;Propanoic acid, 2-[4-(trifluoromethyl)phenoxy]-;2-(4-(Trifluoromethyl)phenoxy)propanoicacid;2-[4-(trifluoromethyl)phenoxy]propanoicAcid;SCHEMBL11597291;DTXSID50395953;AR3827;MFCD02684122;AKOS000103168;AKOS022485259;AS-45698;CS-0171664;EN300-155983;A917980;2-(alpha,alpha,alpha-Trifluoro-p-tolyloxy)propionic acid;Z228583532	234.050379	2.04018	negative	enammol	pluskal_enammol_5002_G5_id
NHANBRGFHLSHFU-UHFFFAOYSA-N	NHANBRGFHLSHFU	O=C(O)CN1CCCNC1=O	O=C(O)CN1CCCNC1=O	1049873-89-3	1049873-89-3;2-(2-Oxotetrahydropyrimidin-1(2H)-yl)acetic acid;2-(2-oxo-1,3-diazinan-1-yl)acetic acid;(2-oxotetrahydropyrimidin-1(2H)-yl)acetic acid;AKOS009258928;SB56030;CS-0247237;EN300-36096;2-(2-Oxotetrahydropyrimidin-1(2H)-yl)aceticacid;Z362638292	158.069142	-0.5137	positive	enammol	pluskal_enammol_5002_G5_id
WHNQTHDJEZTVHS-UHFFFAOYSA-N	WHNQTHDJEZTVHS	O=C(O)CCc1nc2ccccc2s1	O=C(O)CCc1nc2ccccc2s1	3-(1,3-benzothiazol-2-yl)propanoic acid	3-(1,3-benzothiazol-2-yl)propanoic acid;29198-86-5;3-Benzothiazol-2-yl-propionic acid;3-(Benzo[d]thiazol-2-yl)propanoic acid;CHEMBL4203995;MFCD01764690;2-benzothiazolepropanoic acid;carboxyethylbenzo-thiazoline;Acetic acidtert-butyl ester;Oprea1_387325;Oprea1_595955;IFLab1_004107;SCHEMBL1269672;DTXSID70354380;WHNQTHDJEZTVHS-UHFFFAOYSA-N;HMS1423K15;BBL013303;BDBM50455888;STK504822;AKOS000114797;3-(Benzo[d]thiazol-2-yl)propanoicacid;FS-1813;CS-0307457;FT-0740822;EN300-00819;3-benzothiazol-2-yl-propionic acid, AldrichCPR;Z56867230;F0848-0307;EYJ	207.0354	1.83037	positive	enammol	pluskal_enammol_5002_G5_id
XDMCZHXKRGOPBI-UHFFFAOYSA-N	XDMCZHXKRGOPBI	Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1	Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1	2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid	2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid;1179041-10-1;2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid;SCHEMBL21818940;AKOS010254385;CS-0233183;EN300-131596;2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoicacid;A1-57266;F2167-4507;Z732745066	220.064806	1.48967	both	enammol	pluskal_enammol_5002_G5_id
PWLBVWDXWWBOAW-UHFFFAOYSA-N	PWLBVWDXWWBOAW	COC(C)c1nc(C(=O)O)cs1	COC(C)c1nc(C(=O)O)cs1	2-(1-methoxyethyl)-1,3-thiazole-4-carboxylic acid	2-(1-methoxyethyl)-1,3-thiazole-4-carboxylic acid;955400-89-2;SCHEMBL13999764;AKOS018173804;CS-0222017;EN300-101077;2-(1-methoxyethyl)-1,3-thiazole-4-carboxylicacid;Z1335088339	187.030314	1.43928	positive	enammol	pluskal_enammol_5002_G5_id
DGUQEGBVTIEEKQ-UHFFFAOYSA-N	DGUQEGBVTIEEKQ	O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1	O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1	1-(4-Chloro-benzoyl)-piperidine-3-carboxylic acid	1-(4-Chloro-benzoyl)-piperidine-3-carboxylic acid;436093-15-1;1-(4-chlorobenzoyl)piperidine-3-carboxylic acid;Enamine_005231;HMS1408N17;MFCD03966866;AKOS000114626;AKOS017268989;IDI1_007818;LS-10614;CS-0307439;EN300-00228;1-(4-Chloro-benzoyl)-piperidine-3-carboxylicacid;Z56891257	267.066221	2.222090000000001	both	enammol	pluskal_enammol_5002_G6_id
DVUSXQGMZHRAPP-UHFFFAOYSA-N	DVUSXQGMZHRAPP	Cc1c(C(=O)O)cnc2ccccc12	Cc1c(C(=O)O)cnc2ccccc12	4-methylquinoline-3-carboxylic acid	4-methylquinoline-3-carboxylic acid;103907-10-4;3-Quinolinecarboxylicacid,4-methyl-(6CI);SCHEMBL14472404;DTXSID10717233;4-methylquinoline-3-carboxylicacid;AKOS006320485;SB68339;CS-0221783;EN300-100020;Z1198650521	187.063329	1.70358	both	enammol	pluskal_enammol_5002_G6_id
GWKGNUKTYMOOGB-UHFFFAOYSA-N	GWKGNUKTYMOOGB	CCOc1cc2c(cc1)OCC(C(=O)O)=C2	CCOc1cc2c(cc1)OCC(C(=O)O)=C2	6-ethoxy-2H-chromene-3-carboxylic acid	6-ethoxy-2H-chromene-3-carboxylic acid;923191-81-5;AKOS008090484;6-ethoxy-2H-chromene-3-carboxylicacid;EN300-41893;Z228588950	220.073559	0.96617	missing	enammol	pluskal_enammol_5002_G6_id
OHLKQPVOQXXCDW-UHFFFAOYSA-N	OHLKQPVOQXXCDW	O=C(O)c1c2cccnc2ncc1	O=C(O)c1c2cccnc2ncc1	1,8-naphthyridine-4-carboxylic acid	"1,8-naphthyridine-4-carboxylic acid;99066-71-4;[1,8]naphthyridine-4-carboxylic acid;MFCD05664461;1,8-Naphthyridine-4-carboxylicacid;SCHEMBL362233;naphthyridine-5-carboxylic acid;DTXSID00355926;OHLKQPVOQXXCDW-UHFFFAOYSA-N;AMY36808;ZDA06671;STL253423;IFLAB-BB F1957-0041;AKOS000320595;AB22380;CS-0054001;FT-0717570;EN300-133599;P10321;F1957-0041;1,8-naphthyridine-4-carboxylic acid hydrochloride;915140-11-3;""1,8-naphthyridine-4-carboxylic acid;hydrochloride"";1,8-Naphthyridine-4-carboxylic acid HCl;1,8-naphthyridine-4-carboxylicacidhydrochloride;EN300-349432"	174.042927	0.8448699999999998	positive	enammol	pluskal_enammol_5002_G6_id
HAJKUXLKMPOBBR-UHFFFAOYSA-N	HAJKUXLKMPOBBR	O=C(O)c1c(F)ccc(-n2ccnn2)c1	O=C(O)c1c(F)ccc(-n2ccnn2)c1	2-fluoro-5-(1H-1,2,3-triazol-1-yl)benzoic acid	2-fluoro-5-(1H-1,2,3-triazol-1-yl)benzoic acid;1620655-87-9;2-fluoro-5-(triazol-1-yl)benzoic acid;SCHEMBL15882104;AKOS024079100;EN300-254404;2-fluoro-5-(1H-1,2,3-triazol-1-yl)benzoicacid;Z2492800076	207.044405	0.8598799999999999	missing	enammol	pluskal_enammol_5002_G6_id
RWPBWJMWHVFSEN-UHFFFAOYSA-N	RWPBWJMWHVFSEN	O=C(O)CCC1CCCOC1	O=C(O)CCC1CCCOC1	3-(oxan-3-yl)propanoic acid	3-(oxan-3-yl)propanoic acid;1342572-49-9;3-(Tetrahydro-2H-pyran-3-yl)propanoic acid;SCHEMBL8642164;AKOS013048362;AT28896;3-(Tetrahydro-2H-pyran-3-yl)propanoicacid;CS-0265598;EN300-99490;F8889-5941;Z1154555237	158.094294	1.2778	missing	enammol	pluskal_enammol_5002_G6_id
XFZJIHDLEUDRJM-UHFFFAOYSA-N	XFZJIHDLEUDRJM	CC(O)(C(=O)O)c1cc(C(F)(F)F)ccc1	CC(O)(C(=O)O)c1cc(C(F)(F)F)ccc1	2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoic acid	2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoic acid;3259-38-9;SCHEMBL14815251;XFZJIHDLEUDRJM-UHFFFAOYSA-N;AKOS005363061;CS-0262300;EN300-82054;2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoicacid	234.050379	1.88808	negative	enammol	pluskal_enammol_5002_G6_id
IWTHKNXLQDASPO-UHFFFAOYSA-N	IWTHKNXLQDASPO	CC(=O)Nc1c(C(=O)O)c(F)ccc1	CC(=O)Nc1c(C(=O)O)c(F)ccc1	2-acetamido-6-fluorobenzoic acid	2-acetamido-6-fluorobenzoic acid;70413-91-1;Maybridge1_001164;2-acetylamino-6-fluorobenzoic acid;Oprea1_499164;SCHEMBL6996812;2-acetamido-6-fluorobenzoicacid;HMS544M20;AKOS009478175;EN300-77811;Z424765890;8BC	197.048821	1.0469799999999998	negative	enammol	pluskal_enammol_5002_G6_id
SNLMOXFUCILIPL-UHFFFAOYSA-N	SNLMOXFUCILIPL	O=C(O)c1ccc2cccnc2n1	O=C(O)c1ccc2cccnc2n1	1,8-Naphthyridine-2-carboxylic acid	1,8-Naphthyridine-2-carboxylic acid;215523-34-5;1,8-Naphthyridine-2-carboxylicacid;MFCD00202900;CHEMBL1379716;PseudoginsenosideF11;Peakdale1_000059;naphthyridinecarboxylic acid;naphthyridine carboxylic acid;AF-399/41144545;MLS000685979;SCHEMBL125654;1,8-NAPHTHYRIDINE-2-CARBOXYLICACIDMONOHYDRATE;HMS518C15;DTXSID10352744;SNLMOXFUCILIPL-UHFFFAOYSA-N;HMS2607B03;BDBM50427218;STL253418;[1,8]naphthyridine-2-carboxylic acid;AKOS000267485;AC-5727;PS-3255;SMR000324843;CS-0043745;FT-0659974;EN300-77201;H10544;1,8-naphthyridine-2-carboxylic acid, AldrichCPR;A815465;F0001-0769;Z1192378572;E1T	174.042927	0.8448699999999998	positive	enammol	pluskal_enammol_5002_G7_id
CPOLAGTVBYOMKS-UHFFFAOYSA-N	CPOLAGTVBYOMKS	Cc1c2cc(C(=O)O)ccc2ncc1	Cc1c2cc(C(=O)O)ccc2ncc1	4-methylquinoline-6-carboxylic Acid	4-methylquinoline-6-carboxylic Acid;7101-68-0;6-Quinolinecarboxylic acid, 4-methyl-;4-Methyl-6-quinolinecarboxylic acid;Oprea1_029306;SCHEMBL4641324;DTXSID00402787;4-methylquinoline-6-carboxylicAcid;MFCD02690166;STL227870;AKOS000320470;SB67707;D86120;EN300-209202;F9995-1002	187.063329	1.70358	positive	enammol	pluskal_enammol_5002_G7_id
FYAPQLBJDAVMRQ-UHFFFAOYSA-N	FYAPQLBJDAVMRQ	O=C(O)c1cc(F)c(-n2cncn2)cc1	O=C(O)c1cc(F)c(-n2cncn2)cc1	3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzoic acid	3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzoic acid;1020934-33-1;3-fluoro-4-(1,2,4-triazol-1-yl)benzoic acid;SCHEMBL12490579;FYAPQLBJDAVMRQ-UHFFFAOYSA-N;AKOS000260569;CS-0263666;EN300-88731;3-fluoro-4-[1,2,4]triazol-1-yl-benzoic acid;3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzoicacid;3-Fluoro-4-(1H-1,2,4-triazol-1-yl)-benzoic acid;Z335441474	207.044405	0.8598799999999999	both	enammol	pluskal_enammol_5002_G7_id
QPLHHPDONGSZNY-UHFFFAOYSA-N	QPLHHPDONGSZNY	O=C(O)CNC(=O)c1ccccc1F	O=C(O)CNC(=O)c1ccccc1F	363-34-8	363-34-8;(2-Fluoro-benzoylamino)-acetic acid;2-(2-Fluorobenzamido)acetic acid;2-[(2-fluorobenzoyl)amino]acetic acid;(2-fluorobenzoyl)glycine;2-[(2-fluorophenyl)formamido]acetic acid;Glycine, N-(2-fluorobenzoyl)-;N-(2-fluorobenzoyl)glycine;2-(2-Fluorobenzamido)aceticacid;Oprea1_675120;MLS000060662;SCHEMBL9636616;CHEMBL1587445;(2-fluorobenzoylamino)acetic acid;DTXSID60350437;HMS2153F04;HMS3324O14;MFCD00460020;N-[(2-fluorophenyl)carbonyl]glycine;STL137808;AKOS000114531;LS-08711;SMR000066112;(2-FLUORO-BENZOYLAMINO)-ACETICACID;EN300-00090;Z56822248;F0347-2366	197.048821	0.5853899999999997	both	enammol	pluskal_enammol_5002_G7_id
CVFPYLOKDVVBKE-UHFFFAOYSA-N	CVFPYLOKDVVBKE	CC(C)CC1(C(=O)O)COC1	CC(C)CC1(C(=O)O)COC1	3-(2-methylpropyl)oxetane-3-carboxylic acid	3-(2-methylpropyl)oxetane-3-carboxylic acid;1522703-56-5;3-(2-methylpropyl)oxetane-3-carboxylicacid;EN300-1068154	158.094294	1.1337	negative	enammol	pluskal_enammol_5002_G7_id
YIZVVMCXQYBBIE-UHFFFAOYSA-N	YIZVVMCXQYBBIE	CC(Oc1ccccc1C(F)(F)F)C(=O)O	CC(Oc1ccccc1C(F)(F)F)C(=O)O	2-[2-(trifluoromethyl)phenoxy]propanoic acid	2-[2-(trifluoromethyl)phenoxy]propanoic acid;119411-77-7;SCHEMBL9780575;YIZVVMCXQYBBIE-UHFFFAOYSA-N;AKOS000126696;AKOS016901091;2-[2-(trifluoromethyl)phenoxy]propanoicacid;EN300-66021;Z239874902	234.050379	2.04018	negative	enammol	pluskal_enammol_5002_G7_id
PYVWLZQNVFPMGA-UHFFFAOYSA-N	PYVWLZQNVFPMGA	CCOc1cccc2c1OCC(C(=O)O)=C2	CCOc1cccc2c1OCC(C(=O)O)=C2	8-ethoxy-2H-chromene-3-carboxylic acid	8-ethoxy-2H-chromene-3-carboxylic acid;923121-28-2;AKOS008090510;8-ethoxy-2H-chromene-3-carboxylicacid;CS-0248749;EN300-41255;F1907-0502;Z228589000	220.073559	0.96617	missing	enammol	pluskal_enammol_5002_G7_id
FGLQAKJRFPNIJT-UHFFFAOYSA-N	FGLQAKJRFPNIJT	O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	379724-54-6	379724-54-6;1-(4-chlorobenzoyl)piperidine-4-carboxylic acid;1-(4-chlorobenzoyl)-4-piperidinecarboxylic acid;MLS000568435;SMR000154557;Oprea1_506771;cid_738125;SCHEMBL1534281;CHEMBL1309745;BDBM94111;1-[(4-chlorophenyl)carbonyl]piperidine-4-carboxylic acid;DTXSID80353324;FGLQAKJRFPNIJT-UHFFFAOYSA-N;HMS1765K17;HMS2294I12;MFCD03014156;STK502153;1-(4-chlorobenzoyl)isonipecotic acid;AKOS000112162;MB02555;BB 0238628;CS-0307721;FT-0679564;EN300-05686;8X-0706;SR-01000032449;1-(4-Chloro-benzoyl)-piperidine-4-carboxylic  acid;J-503266;SR-01000032449-1;1-(4-chlorophenyl)carbonylpiperidine-4-carboxylic acid;Z56826951;1-[(4-chlorophenyl)-oxomethyl]-4-piperidinecarboxylic acid	267.066221	2.22209	both	enammol	pluskal_enammol_5002_G7_id
WXYKQNAKEPRCGF-UHFFFAOYSA-N	WXYKQNAKEPRCGF	Cc1nc2ccccc2cc1C(=O)O	Cc1nc2ccccc2cc1C(=O)O	2-Methylquinoline-3-carboxylic acid	2-Methylquinoline-3-carboxylic acid;635-79-0;2-Methyl-quinoline-3-carboxylic acid;2-methyl-3-quinolinecarboxylic acid;MFCD00510998;3-QUINOLINECARBOXYLIC ACID, 2-METHYL-;SMR000126685;3-Carboxy-2-methylquinoline;MLS000544928;SCHEMBL4302924;CHEMBL1720208;DTXSID60363244;WXYKQNAKEPRCGF-UHFFFAOYSA-N;2-Methylquinoline-3-carboxylicacid;HMS2313B07;AMY25855;3-Carboxy-2-methyl-1-azanaphthalene;AKOS000122478;AB06377;NCGC00325638-01;SY101636;CS-0130278;FT-0753277;EN300-07174;AB00451975-09;A868099;11T-0872;F1922-0028	187.063329	1.70358	both	enammol	pluskal_enammol_5002_G8_id
VHRINNVKMJWRHB-UHFFFAOYSA-N	VHRINNVKMJWRHB	O=C(O)c1cccc(C(=O)N2CCCC2)n1	O=C(O)c1cccc(C(=O)N2CCCC2)n1	6-(pyrrolidine-1-carbonyl)pyridine-2-carboxylic acid	6-(pyrrolidine-1-carbonyl)pyridine-2-carboxylic acid;1153759-48-8;CHEMBL4435406;BDBM50517253;AKOS008135320;CS-0262274;EN300-81967;6-(pyrrolidine-1-carbonyl)pyridine-2-carboxylicacid;Z431949078	220.084792	0.90638	both	enammol	pluskal_enammol_5002_G8_id
MTEGIGAXIPMRGL-UHFFFAOYSA-N	MTEGIGAXIPMRGL	O=C(O)C1CCCn2cc(C(F)(F)F)nc12	O=C(O)C1CCCn2cc(C(F)(F)F)nc12	2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-8-carboxylic acid	2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-8-carboxylic acid;1888739-73-8;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxylic acid;EN300-266471;2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-8-carboxylicacid	234.061612	1.75448	both	enammol	pluskal_enammol_5002_G8_id
AFGBXZOYRLZLGP-UHFFFAOYSA-N	AFGBXZOYRLZLGP	CC(OC1CCCC1)C(=O)O	CC(OC1CCCC1)C(=O)O	2-(cyclopentyloxy)propanoic acid	2-(cyclopentyloxy)propanoic acid;854673-20-4;2-cyclopentyloxypropanoic acid;2-(cyclopentyloxy)propanoicacid;SCHEMBL2175723;AFGBXZOYRLZLGP-UHFFFAOYSA-N;AKOS009167021;AT33125;CS-0261016;EN300-76672;Z316258764	158.094294	1.4187	missing	enammol	pluskal_enammol_5002_G8_id
MODDXIFPKJCNQU-UHFFFAOYSA-N	MODDXIFPKJCNQU	CC(C)c1c(C(=O)O)nnn1-c1c(F)cc(F)cc1	CC(C)c1c(C(=O)O)nnn1-c1c(F)cc(F)cc1	1-(2,4-difluorophenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid	1-(2,4-difluorophenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid;1096911-64-6;1-(2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid;AKOS008122600;CS-0263206;EN300-85545;Z381398048;1-(2,4-difluorophenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylicacid	267.081933	2.06767	positive	enammol	pluskal_enammol_5002_G8_id
CCCIZOONJWEKRR-UHFFFAOYSA-N	CCCIZOONJWEKRR	O=C(O)c1cn(-c2ccc(F)cc2)nn1	O=C(O)c1cn(-c2ccc(F)cc2)nn1	1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid;214541-35-2;1-(4-fluorophenyl)triazole-4-carboxylic Acid;SCHEMBL2330243;CCCIZOONJWEKRR-UHFFFAOYSA-N;MFCD10696373;STL081204;AKOS005712004;AB57181;LS-11668;EN300-64341;1-(4-fluorophenyl)-1H-triazole-4-carboxylic acid;1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylicacid;Z336085818;1-(4-fluoro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid	207.044405	0.85988	both	enammol	pluskal_enammol_5002_G8_id
NDXRNFGHRDRBGC-UHFFFAOYSA-N	NDXRNFGHRDRBGC	O=C(O)CN1CCc2c(ccs2)C1	O=C(O)CN1CCc2c(ccs2)C1	926248-27-3	"926248-27-3;2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid;2-(4H,5H,6H,7H-Thieno[3,2-c]pyridin-5-yl)acetic acid;2-(6,7-Dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;SCHEMBL6369881;DTXSID701227066;BMB24827;MFCD09042600;AKOS000126817;CCG-352531;AS-69093;CS-0036001;EN300-45215;6,7-Dihydrothieno[3,2-c]pyridine-5(4H)-acetic acid;Z235785166;-2(4H,5H,6H,7H-Thieno[3,2-C]Pyridin-5-Yl)Acetic Acid;2-(6,7-Dihydrothieno[3,2-c]pyridin-5(4H)-yl)aceticacid;2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid hydrochloride;1193387-28-8;""2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrochloride"";AKOS026742108;EN300-51239;J-004102;2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}aceticacidhydrochloride"	197.05105	1.08138	positive	enammol	pluskal_enammol_5002_G8_id
OZZMWXQJCJUCEJ-UHFFFAOYSA-N	OZZMWXQJCJUCEJ	O=C(O)c1ccc2cnccc2n1	O=C(O)c1ccc2cnccc2n1	1,6-Naphthyridine-2-carboxylic acid	1,6-Naphthyridine-2-carboxylic acid;197507-59-8;1,6-Naphthyridine-2-carboxylicacid;[1,6]naphthyridine-2-carboxylic acid;MFCD00202908;Peakdale1_000097;SCHEMBL1016413;HMS518E09;DTXSID00352879;OZZMWXQJCJUCEJ-UHFFFAOYSA-N;CS-D0176;2-[1,6]naphthyridinecarboxylic acid;AC-951;AKOS006229835;AB04742;PS-5582;SY112327;FT-0643841;EN300-252879;1,6-naphthyridine-2-carboxylic acid, AldrichCPR;A826723;J-504042;Z1201619732	174.042927	0.8448699999999999	positive	enammol	pluskal_enammol_5002_G8_id
BPVDCRCAORFYHG-UHFFFAOYSA-N	BPVDCRCAORFYHG	Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1	Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1	312310-14-8	312310-14-8;5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid;5-(3,5-Dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid;5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid;5-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)furan-2-carboxylic acid;5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid;MFCD01857723;5-(3,5-Dimethylpyrazol-1-ylmethyl)furan-2-carboxylic acid;Oprea1_352222;MLS000039781;CHEMBL1424303;DTXSID20349721;HMS2166D22;HMS3323D20;BBL008883;STK095655;AKOS000142346;FS-6298;SB61176;SMR000037339;BB 0220698;CS-0216881;FT-0677682;EN300-64050;A875996;SR-01000086553;SR-01000086553-1;F2169-0690;Z240996006;5-(3,5-Dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylicacid;5-(3,5-Dimethylpyrazol-1-ylmethyl)-furan-2-carboxylic acid;5-(3,5-Dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid, AldrichCPR	220.084792	1.6205999999999998	both	enammol	pluskal_enammol_5002_G9_id
SUGDSKDKCOFIQN-UHFFFAOYSA-N	SUGDSKDKCOFIQN	CS(=O)(=O)N1CCC(C(=O)O)CC1	CS(=O)(=O)N1CCC(C(=O)O)CC1	280772-00-1	280772-00-1;1-(methylsulfonyl)piperidine-4-carboxylic acid;1-methanesulfonylpiperidine-4-carboxylic acid;1-(methylsulfonyl)-4-piperidinecarboxylic acid;1-methylsulfonylpiperidine-4-carboxylic acid;1-Methanesulfonyl-piperidine-4-carboxylic acid;MFCD03821886;1-(methylsulphonyl)-4-piperidinecarboxylic acid;667402-04-2;4-Piperidinecarboxylic acid, 1-(methylsulfonyl)-;MLS000067344;SCHEMBL607186;CHEMBL1711178;DTXSID20354456;SUGDSKDKCOFIQN-UHFFFAOYSA-N;HMS1646O21;HMS2474C12;HMS3536C05;AR3116;BBL009395;STK299285;AKOS000264431;CCG-200190;PB10273;SB20834;AM803630;SMR000124859;SY007359;n-methylsulfonyl-4-piperidinecarboxylic acid;CS-0046828;FT-0677132;EN300-26635;1-(Methylsulphonyl)piperidine-4-carboxylic acid;1-Methanesulfonyl-piperidine 4-carboxylic acid;3Y-0704;A856020;J-503582;Z54813718;F2148-0034;1-methanesulfonyl-piperidine-4-carboxylic acid, AldrichCPR	207.056529	-0.2574000000000001	negative	enammol	pluskal_enammol_5002_G9_id
MNFBAEVUUVXHAP-UHFFFAOYSA-N	MNFBAEVUUVXHAP	O=C(O)C1CCN(CC(F)(F)F)C1	O=C(O)C1CCN(CC(F)(F)F)C1	1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid	"1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid;1343213-71-7;SCHEMBL3284922;MNFBAEVUUVXHAP-UHFFFAOYSA-N;AKOS012330373;CS-0344260;EN300-192027;1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylicacid;F8888-4449;1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid hydrochloride;1803566-91-7;""1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid;hydrochloride"";AKOS026744762;EN300-191365;1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylicacidhydrochloride"	197.066363	0.9552	both	enammol	pluskal_enammol_5002_G9_id
ZVPSKABEFALNET-UHFFFAOYSA-N	ZVPSKABEFALNET	N#Cc1ccccc1CCC(=O)O	N#Cc1ccccc1CCC(=O)O	3-(2-CYANOPHENYL)PROPANOIC ACID	3-(2-CYANOPHENYL)PROPANOIC ACID;27916-43-4;2-Cyanobenzenepropanoic acid;SCHEMBL447652;3-(o-cyanophenyl)propionic acid;AMY5019;DTXSID80496361;ZVPSKABEFALNET-UHFFFAOYSA-N;MFCD00464857;AKOS001434380;BS-25275;CS-0197109;FT-0660175;EN300-26667;F52867;3-Amino-7-hydroxybenzo[e][1,2,4]triazine1-oxide;Z227834792	175.063329	1.46606	missing	enammol	pluskal_enammol_5002_G9_id
GFBVWFUOBGFUMD-UHFFFAOYSA-N	GFBVWFUOBGFUMD	O=C(O)c1c(C(F)(F)F)nc2CCCCn21	O=C(O)c1c(C(F)(F)F)nc2CCCCn21	2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylic acid	2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylic acid;1781636-40-5;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;AKOS023872023;EN300-256365;Z2335631476;2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylicacid	234.061612	1.7722699999999998	both	enammol	pluskal_enammol_5002_G9_id
IZAUZUSKFWENMY-UHFFFAOYSA-N	IZAUZUSKFWENMY	O=C(O)c1c[nH]cc1-c1ccccc1	O=C(O)c1c[nH]cc1-c1ccccc1	4-phenyl-1H-pyrrole-3-carboxylic Acid	4-phenyl-1H-pyrrole-3-carboxylic Acid;132040-12-1;1H-Pyrrole-3-carboxylic acid, 4-phenyl-;4-PHENYL-1H-PYRROLE-3-CARBOXYLICACID;MFCD06411253;4-phenylpyrrole-3-carboxylic acid;SCHEMBL4533753;DTXSID20364015;IZAUZUSKFWENMY-UHFFFAOYSA-N;KUC107414N;AKOS000365555;KSC-20-083;SB32826;4-phenyl-1H-pyrrol-3-ylcarboxylic acid;s10246;4-phenyl-1-H-pyrrol-3-ylcarboxylic acid;SY083348;TS-02628;CS-0117117;FT-0762487;EN300-40175;Z409035552	187.063329	1.94517	positive	enammol	pluskal_enammol_5002_G9_id
BLQFVHZDNOJQFF-UHFFFAOYSA-N	BLQFVHZDNOJQFF	Cn1cc(Cl)cc1C(=O)O	Cn1cc(Cl)cc1C(=O)O	4-chloro-1-methyl-1H-pyrrole-2-carboxylic acid	4-chloro-1-methyl-1H-pyrrole-2-carboxylic acid;877964-38-0;4-chloro-1-methylpyrrole-2-carboxylic acid;MFCD07850245;SCHEMBL1277680;BLQFVHZDNOJQFF-UHFFFAOYSA-N;CKB96438;BBL025924;STL294799;AKOS009085956;SB63194;SY168477;VS-08154;CS-0241853;EN300-23931;4-chloro-1-methyl-1H-pyrrole-2-carboxylicacid;Z166651272	159.008706	1.32199	missing	enammol	pluskal_enammol_5002_G9_id
PPLKIMIGZSEKTE-UHFFFAOYSA-N	PPLKIMIGZSEKTE	O=C(O)C1CC(c2cc(Br)ccc2)=NO1	O=C(O)C1CC(c2cc(Br)ccc2)=NO1	3-(3-bromophenyl)-4,5-dihydroisoxazole-5-carboxylic acid	3-(3-bromophenyl)-4,5-dihydroisoxazole-5-carboxylic acid;712347-61-0;3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid;MFCD05995865;3-(3-bromophenyl)-4,5-dihydro-5-isoxazolecarboxylic acid;MLS-0015856.0001;3-(3-Bromo-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid;3-(3-bromophenyl)-2-isoxazoline-5-carboxylic acid;MLS000064500;CHEMBL1997073;SCHEMBL10388586;BDBM89495;cid_2962252;HMS2477B04;BBL040370;STK350243;AKOS000314502;LS-03382;SMR000078274;EN300-92855;A914599;3-(3-bromophenyl)-4,5-dihydroisoxazole-5-carboxylicacid;Z369742180	268.968755	1.97199	negative	enammol	pluskal_enammol_5002_G9_id
VKXLCBOIMMOFDA-UHFFFAOYSA-N	VKXLCBOIMMOFDA	CC1C(=O)Nc2c(ccc(C(=O)O)c2)N1C	CC1C(=O)Nc2c(ccc(C(=O)O)c2)N1C	1,2-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid	1,2-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid;1249563-59-4;1,2-dimethyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid;AKOS011933148;EN300-101308;Z993897288;1,2-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylicacid	220.084792	0.3456700000000001	missing	enammol	pluskal_enammol_5002_G10_id
LLLITEMJLQKDAX-UHFFFAOYSA-N	LLLITEMJLQKDAX	O=C(O)CNC(=O)c1c(Cl)c2ccccc2s1	O=C(O)CNC(=O)c1c(Cl)c2ccccc2s1	[(3-Chloro-benzo[b]thiophene-2-carbonyl)-amino]-acetic acid	[(3-Chloro-benzo[b]thiophene-2-carbonyl)-amino]-acetic acid;216985-67-0;2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid;2-(3-Chlorobenzo[b]thiophene-2-carboxamido)acetic acid;2-[(3-chloro-1-benzothiophen-2-yl)formamido]acetic acid;CDS1_004110;CBMicro_023694;Cambridge id 5546239;MixCom6_000718;Oprea1_596784;Oprea1_782725;DivK1c_005150;HMS1674F14;CCG-10926;AKOS000114639;BIM-0023820.P001;CS-0218145;EN300-00236;J-502687;2-(3-Chlorobenzo[b]thiophene-2-carboxamido)aceticacid;Z56889100;[(3-chloro-benzo[b]thiophene-2-carbonyl)-amino]-acetic acid, AldrichCPR	268.991342	1.88597	both	enammol	pluskal_enammol_5002_G10_id
MAHAMBLNIDMREX-UHFFFAOYSA-N	MAHAMBLNIDMREX	Cn1c(C(=O)O)cc2ccccc21	Cn1c(C(=O)O)cc2ccccc21	1-Methyl-1H-indole-2-carboxylic acid	1-Methyl-1H-indole-2-carboxylic acid;1-Methylindole-2-carboxylic acid;16136-58-6;1H-INDOLE-2-CARBOXYLIC ACID, 1-METHYL-;1-Methyl-2-indolecarboxylic acid;Indole-2-carboxylic acid, 1-methyl-;MFCD00005801;CHEMBL36834;BRN 0007274;NSC68357;N-Methylindolcarbonsaure;ChemDiv3_011259;5-22-03-00015 (Beilstein Handbook Reference);SCHEMBL117186;MAHAMBLNIDMREX-UHFFFAOYSA-;DTXSID60167123;HMS1504P17;(N-methyl)indole-2-carboxylic acid;1-methyl-1H-indole carboxylic acid;d-asparticacid(obzl)-obzlp-tosylate;1-methyl-1H-2-indolecarboxylic acid;BBL037008;BDBM50424778;NSC 68357;NSC-68357;STK120292;1-methyl-1H-indol-2-carboxylic acid;AKOS000262610;CG-0519;CS-W007740;PB40936;IDI1_028817;1-Methylindole-2-carboxylic acid, 98%;AC-22708;SY050484;AM20060408;BB 0220035;EU-0015870;FT-0637326;M1519;EN300-51846;M-4050;A810257;CS-007/03901012;Z57204959;F0919-4682;InChI=1/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)	175.063329	1.39337	negative	enammol	pluskal_enammol_5002_G10_id
IOXGTTCBYJXFLD-UHFFFAOYSA-N	IOXGTTCBYJXFLD	CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C	CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C	1803585-63-8	1803585-63-8;2,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid;2,3-dimethyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid;SCHEMBL20742976;AKOS034000108;EN300-222812;Z1659999985;2,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylicacid	234.100442	0.9574699999999996	both	enammol	pluskal_enammol_5002_G10_id
QKLXAJQKMIWFRC-UHFFFAOYSA-N	QKLXAJQKMIWFRC	O=C(O)c1c(F)cc(F)cn1	O=C(O)c1c(F)cc(F)cn1	3,5-difluoropicolinic acid	3,5-difluoropicolinic acid;745784-04-7;3,5-difluoropyridine-2-carboxylic Acid;3,5-Difluoro-2-pyridinecarboxylic acid;MFCD05664124;3,5-Difluoropicolinicacid;2-Pyridinecarboxylic acid, 3,5-difluoro-;SCHEMBL107357;DTXSID90382544;QKLXAJQKMIWFRC-UHFFFAOYSA-N;BBL100954;STL554748;3,5-Difluoropyridine-2-carboxylicacid;AKOS005256446;AM62409;CS-W007725;PS-6373;SB40501;3,5-difluoro-pyridine-2-carboxylic acid;SY008959;A9547;FT-0649906;EN300-98146;3 pound not5-Difluoropyridine-2-carboxylicacid;3,5-Difluoropyridine-2-carboxylic acid, 95%;J-511332;Z1201623169	159.013185	1.00329	missing	enammol	pluskal_enammol_5002_G10_id
DXVGDKXFBVHCCE-UHFFFAOYSA-N	DXVGDKXFBVHCCE	O=C(O)CCn1nc2ccccn2c1=O	O=C(O)CCn1nc2ccccn2c1=O	53304-46-4	53304-46-4;3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanoic acid;triazolopropionic acid;3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid;T6S875D8JF;3-Oxo-1,2,4-triazolo(4,3-a)pyridine-2(3H)-propanoic acid;3-Oxo-1,2,4-triazolo[4,3-a]pyridine-2(3H)-propanoic acid;beta-(3-Oxo-s-triazolo)-(4,3a)-pyridin-2-yl-propionic acid;1,2,4-Triazolo(4,3-a)pyridine-2(3H)-propanoic acid, 3-oxo-;BRN 0614874;UNII-T6S875D8JF;DTXSID00201454;CHEBI:180128;AKOS000156799;TRIAZOLOPYRIDINONE-PROPIONIC ACID;CS-0259306;EN300-72946;Z285172014;.BETA.-(3-OXO-S-TRIAZOLO(4,3A)PYRIDIN-2-YL)PROPIONIC ACID;3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanoicacid	207.064391	0.65638	positive	enammol	pluskal_enammol_5002_G10_id
LECGSRHBNQZYJJ-UHFFFAOYSA-N	LECGSRHBNQZYJJ	O=C(O)c1cc(C2CCOCC2)no1	O=C(O)c1cc(C2CCOCC2)no1	3-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid	3-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid;1247496-56-5;3-(Tetrahydro-2H-pyran-4-yl)isoxazole-5-carboxylic acid;starbld0025161;AKOS011672685;CS-0237524;EN300-1848333;Z979767240	197.068808	1.15738	missing	enammol	pluskal_enammol_5002_G10_id
ZGNCKIDXVHSMJL-UHFFFAOYSA-N	ZGNCKIDXVHSMJL	Cc1ccc2cccc(C(=O)O)c2n1	Cc1ccc2cccc(C(=O)O)c2n1	2-methylquinoline-8-carboxylic Acid	2-methylquinoline-8-carboxylic Acid;634-37-7;CHEMBL1096334;8-Quinolinecarboxylic acid, 2-methyl-;2-Methylquinoline-8-carboxylicacid;F9995-1727;SCHEMBL5319765;DTXSID80458303;ZGNCKIDXVHSMJL-UHFFFAOYSA-N;BDBM50317341;AKOS006327137;AT21931;SB67533;EN300-83932;VU0549459-1;Z1198223612	187.063329	1.70358	positive	enammol	pluskal_enammol_5002_G10_id
QLLPDFKYJGBZCA-UHFFFAOYSA-N	QLLPDFKYJGBZCA	COc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1	COc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1	63675-21-8	63675-21-8;1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;1-(5-Chloro-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;MFCD04989732;1-(5-chloro-2-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;3-Benzoyl-2-naphthoicacid;SCHEMBL6266815;DTXSID00404024;BBL020259;STK290395;AKOS000198877;AKOS016041021;BS-4902;BB 0242066;CS-0206045;FT-0640901;EN300-11374;A834465;AS-871/42688761;Z57044233;1-(5-Chloro-2-methoxy-phenyl)-5-oxo-pyrrolid ine-3-carboxylic acid;1-(5-Chloro-2-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR	269.045486	0.94308	both	enammol	pluskal_enammol_5002_G11_id
XQSFETBRMIRLGH-UHFFFAOYSA-N	XQSFETBRMIRLGH	CNC1(C(=O)O)CCOCC1	CNC1(C(=O)O)CCOCC1	4-(methylamino)oxane-4-carboxylic acid	4-(methylamino)oxane-4-carboxylic acid;1157932-08-5;4-(methylamino)tetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL9886034;MFCD12047755;4-(methylamino)oxane-4-carboxylicacid;AKOS005362834;BS-12270;CS-0301369;EN300-79418;Z446011000	159.089543	-0.1604000000000003	missing	enammol	pluskal_enammol_5002_G11_id
WQJFIWXYPKYBTO-UHFFFAOYSA-N	WQJFIWXYPKYBTO	O=C(O)Cn1ccc2ccccc21	O=C(O)Cn1ccc2ccccc21	24297-59-4	24297-59-4;Indol-1-yl-acetic acid;1H-Indole-1-acetic acid;2-(1H-indol-1-yl)acetic acid;Indole-1-acetic acid;1H-Indol-1-ylacetic acid;1-indoleacetic acid;2-indol-1-ylacetic acid;MFCD00047262;CHEBI:72814;2-indol-1-ylethanoic acid;MLS000736824;CHEMBL1333950;indol-1-ylacetic acid;INDOLE-N-ACETIC ACID;NSC75866;(1-Indolyl)acetic Acid;AI3-62651;(1H-Indol-1-yl)acetic Acid;1H-Indol-1-ylacetic acid #;SCHEMBL1598786;DTXSID00179023;INDOL-1-YL-ACETIC ACID?;HMS1697K22;HMS2886P06;BCP27300;BBL007191;BDBM50080538;NSC 75866;NSC-75866;STK028178;AKOS000101713;AB92489;CS-W005380;NCGC00246872-01;DS-17427;SMR000528338;SY050497;BB 0218068;FT-0660389;I0932;EN300-52181;A817198;DF1BDFCD-47DB-4A67-97AD-FFB6184C2997;Q27140162;F0875-0008;Z274525914;I7O	175.063329	1.2974800000000002	negative	enammol	pluskal_enammol_5002_G11_id
ZDHXVMSVUHHHAE-UHFFFAOYSA-N	ZDHXVMSVUHHHAE	Cc1c(C)cc(C(=O)NCC(=O)O)cc1	Cc1c(C)cc(C(=O)NCC(=O)O)cc1	3,4-Dimethylhippuric acid	3,4-Dimethylhippuric acid;23082-12-4;2-(3,4-Dimethylbenzamido)acetic acid;2-[(3,4-dimethylbenzoyl)amino]acetic acid;2-[(3,4-dimethylphenyl)formamido]acetic acid;N-(3,4-Dimethylbenzoyl)glycine;Enamine_005165;(3,4-Dimethyl-benzoylamino)-acetic acid;Glycine,N-(3,4-dimethylbenzoyl)-;Oprea1_457141;SCHEMBL7824602;DTXSID10177656;HMS1408K17;YAA08212;2-(3,4-Dimethylbenzamido)aceticacid;Glycine, N-(3,4-dimethylbenzoyl)-;MFCD00191414;AKOS000199417;IDI1_007752;[(3,4-dimethylbenzoyl)amino]acetic acid;NCGC00329216-01;AS-62703;CS-0201564;D2241;EN300-04701;T70604;AB01322487-02;SR-01000039429;SR-01000039429-1;Z56884346	207.089543	0.95371	both	enammol	pluskal_enammol_5002_G11_id
FKYJREKCAWKWJX-UHFFFAOYSA-N	FKYJREKCAWKWJX	Cc1cc(O)cc(=O)n1C(C)C(=O)O	Cc1cc(O)cc(=O)n1C(C)C(=O)O	2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid	2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid;928002-57-7;2-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)propanoic acid;2-(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)propanoic acid;SCHEMBL16753600;FKYJREKCAWKWJX-UHFFFAOYSA-N;BBL031185;MFCD08758460;STL146376;AKOS002674590;AKOS016046354;AT19261;VS-10306;EN300-103193;Z1198182297;2-(4-hydroxy-6-methyl-2-oxo-1(2H)-pyridinyl)propanoic acid;2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoicacid	197.068808	0.89069	positive	enammol	pluskal_enammol_5002_G11_id
JYSSUXMJWSBYLQ-UHFFFAOYSA-N	JYSSUXMJWSBYLQ	O=C(O)C1CCCN(C(=O)c2ccccn2)C1	O=C(O)C1CCCN(C(=O)c2ccccn2)C1	1-(pyridine-2-carbonyl)piperidine-3-carboxylic acid	1-(pyridine-2-carbonyl)piperidine-3-carboxylic acid;926246-86-8;1-(pyridin-2-ylcarbonyl)piperidine-3-carboxylic acid;SCHEMBL4485391;BMB24686;AKOS000125906;1-picolinoylpiperidine-3-carboxylic acid;CS-0250044;EN300-49320;1-(pyridine-2-carbonyl)piperidine-3-carboxylicacid;Z239131168	234.100442	0.9636900000000002	both	enammol	pluskal_enammol_5002_G11_id
CQUCHADCYAWTPQ-UHFFFAOYSA-N	CQUCHADCYAWTPQ	CC1CC(=O)Nc2c(ccc(C(=O)O)c2)N1	CC1CC(=O)Nc2c(ccc(C(=O)O)c2)N1	1099126-95-0	1099126-95-0;2-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid;2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid;2-Methyl-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-7-carboxylic acid;SCHEMBL20655220;MFCD11649548;AKOS009400214;EN300-220785;Z398992672;2-Methyl-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-7-carboxylicacid	220.084792	0.7114699999999998	positive	enammol	pluskal_enammol_5002_G11_id
GQOJGBVTUSRBPQ-UHFFFAOYSA-N	GQOJGBVTUSRBPQ	O=C(O)Cc1cc2ccccc2nc1	O=C(O)Cc1cc2ccccc2nc1	2-(QUINOLIN-3-YL)ACETIC ACID	"2-(QUINOLIN-3-YL)ACETIC ACID;21168-40-1;2-quinolin-3-ylacetic acid;quinoline-3-acetic acid;3-Quinolineacetic acid;Quinolin-3-acetic acid;3-Quinolinylacetic acid #;SCHEMBL3102896;DTXSID50345433;GQOJGBVTUSRBPQ-UHFFFAOYSA-N;2-(QUINOLIN-3-YL)ACETICACID;AKOS011683107;SB68139;piperidin-3-ylmethyltrifluoromethanesulfonate;CS-0270308;EN300-77729;F83433;W-206600;Z982129790;2-(quinolin-3-yl)acetic acid hydrochloride;19656-83-8;""2-quinolin-3-ylacetic acid;hydrochloride"";2-(Quinolin-3-yl)aceticacidhydrochloride;DTXSID10856499;MFCD26383587;SB69693;SY246675;EN300-1706212;(Quinolin-3-yl)acetic acid--hydrogen chloride (1/1)"	187.063329	1.37877	positive	enammol	pluskal_enammol_5002_G11_id
ROGHUJUFCRFUSO-UHFFFAOYSA-N	ROGHUJUFCRFUSO	O=C(O)c1c2cc[nH]c2ccc1	O=C(O)c1c2cc[nH]c2ccc1	Indole-4-carboxylic acid	Indole-4-carboxylic acid;2124-55-2;1H-Indole-4-carboxylic acid;Indole-4-Carboxylicacid;4-Carboxyindole;MFCD00009739;1h-4-indolecarboxylic acid;4-indole-carboxylic acid;indol-4-yl carboxylic acid;SCHEMBL40257;4-INDOLECARBOXYLIC ACID;SCHEMBL3062859;1H-Indole-4-carboxylic acid #;CHEMBL2018157;Indole-4-carboxylic acid, 98%;DTXSID60344230;STK503878;AKOS000265423;AC-3145;CS-W001502;FS-2355;PB10018;4-Bromo-6-hydroxyindole-3-acetonitrile;NCGC00324814-01;SY004026;AM20061231;FT-0602312;I0722;EN300-41008;I-2330;AB01320195-02;Z380134860	161.047678	1.3829699999999998	missing	enammol	pluskal_enammol_5002_G12_id
RSQRDVPENVGBIX-UHFFFAOYSA-N	RSQRDVPENVGBIX	CCC1Nc2c(cc(C(=O)O)cc2)NC1=O	CCC1Nc2c(cc(C(=O)O)cc2)NC1=O	2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid	2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid;1218431-80-1;2-ethyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid;STL220132;AKOS008132303;EN300-69062;Z425426754;2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylicacid	220.084792	0.7114699999999998	missing	enammol	pluskal_enammol_5002_G12_id
OHVFGIAVSNPLBA-UHFFFAOYSA-N	OHVFGIAVSNPLBA	O=C(O)Cn1nc2CCCCn2c1=O	O=C(O)Cn1nc2CCCCn2c1=O	2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetic acid	2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetic acid;1406928-10-6;2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetic acid;AKOS012234164;CS-0243408;EN300-263346;Z1041149892;2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}aceticacid	197.080041	0.3108799999999998	positive	enammol	pluskal_enammol_5002_G12_id
PRCGIFCKPACTDG-UHFFFAOYSA-N	PRCGIFCKPACTDG	CC(C)NC(=O)c1ccc(C(=O)O)cc1	CC(C)NC(=O)c1ccc(C(=O)O)cc1	N-Isopropylterephthalamic acid	N-Isopropylterephthalamic acid;779-47-5;4-(Isopropylcarbamoyl)benzoic acid;Terephthalic acid isopropylamide;4-(propan-2-ylcarbamoyl)benzoic acid;Terephthalamic acid, N-isopropyl-;W6LXS5VI5Z;Benzoic acid, 4-(((1-methylethyl)amino)carbonyl)-;N-Isopropyl terephthalamic acid;UNII-W6LXS5VI5Z;4-[(propan-2-yl)carbamoyl]benzoic acid;4-(((1-Methylethyl)amino)carbonyl)benzoic acid;SCHEMBL13761387;4-(Isopropylcarbamoyl)benzoicacid;DTXSID40228529;CHEBI:193754;AKOS009497800;SB77331;BS-24387;CS-0209770;EN300-119808;Q27292399;Z425331682	207.089543	1.41358	both	enammol	pluskal_enammol_5002_G12_id
QLIKYTOUENHOPC-UHFFFAOYSA-N	QLIKYTOUENHOPC	O=C(O)C1CCN(C(=O)c2cnccc2)CC1	O=C(O)C1CCN(C(=O)c2cnccc2)CC1	67691-57-0	67691-57-0;1-(pyridine-3-carbonyl)piperidine-4-carboxylic Acid;1-Nicotinoylpiperidine-4-carboxylic acid;1-(pyridin-3-ylcarbonyl)piperidine-4-carboxylic acid;1-(3-Pyridinylcarbonyl)-4-piperidine-carboxylic acid;Oprea1_512399;DTXSID50359131;AKOS000128654;1-Nicotinoylpiperidine-4-carboxylicacid;CS-0245772;EN300-31113;Z228588420;1-(pyridin-3-ylcarbonyl)piperidine-4-carboxylic acid, AldrichCPR	234.100442	0.9636899999999996	both	enammol	pluskal_enammol_5002_G12_id
SEOVTRFCIGRIMH-UHFFFAOYSA-N	SEOVTRFCIGRIMH	O=C(O)Cc1c[nH]c2ccccc12	O=C(O)Cc1c[nH]c2ccccc12	indole-3-acetic acid	"indole-3-acetic acid;87-51-4;3-Indoleacetic acid;indoleacetic acid;Heteroauxin;1H-Indole-3-acetic acid;2-(1H-Indol-3-yl)acetic acid;1H-indol-3-ylacetic acid;Rhizopin;Rhizopon A;Indol-3-ylacetic acid;3-Indolylacetic acid;3-Iaa;3-(Carboxymethyl)indole;auxin;Hexteroauxin;beta-Indoleacetic acid;indoleacetate;Acetic acid, indolyl-;IAA;Heteroauxinhexteroauxiniaa;Indolylacetic acid;beta-Indolylacetic acid;Indolyl-3-acetic acid;indole-3-acetate;indole acetic acid;omega-Skatole carboxylic acid;Kyselina 3-indolyloctova;(1H-Indol-3-yl)-acetic acid;Indoleacetic acid (VAN);3-indole acetic acid;(indol-3-yl)acetate;CCRIS 1014;EPA Pesticide Chemical Code 128915;Kyselina 3-indolyloctova [Czech];(indol-3-yl)acetic acid;AI3-24131;2-(3-Indolyl)acetic acid;NSC 3787;2-(indol-3-yl)ethanoic acid;3-Indolylessigsaeure;.alpha.-IAA;.beta.-IAA;Indole 3-acetic acid;3-Indole-Acetic acid;.beta.-Indoleacetic acid;MFCD00005636;.beta.-Indolylacetic acid;.beta.-Indole-3-acetic acid;CHEMBL82411;(1H-Indol-3-yl)acetic acid;.omega.-Skatole carboxylic acid;DTXSID5020738;CHEBI:16411;.alpha.-Indol-3-yl-acetic acid;Indole--d5-3-acetic--d2 Acid;NSC3787;6U1S09C61L;NSC-3787;3-indoleacetate;1H-Indole-3-acetate;DTXCID70738;(1H-indol-3-yl)acetate;CAS-87-51-4;1173020-21-7;IES;SMR000471855;EINECS 201-748-2;Indolylacetate;b-Indoleacetate;UNII-6U1S09C61L;b-Indolylacetate;3-Indolylacetate;alpha-IAA;beta-Indoleacetate;beta-IAA;1H-Indole-3-acetic acid (9CI);beta-Indolylacetate;Indol-3-ylacetate;Indolyl-3-acetate;Skatole carboxylate;b-Indoleacetic acid;IAC;b-Indolylacetic acid;Indole-3acetic acid;indol-3-acetic acid;indole-3-acetic aicd;3-indolyl acetic acid;3-indolyl-acetic acid;Skatole carboxylic acid;Acid, 6;2-(3-Indolyl)acetate;Indole-3-acetic-t acid;1H-indol-3-acetic acid;Maybridge1_006755;1H-Indole 3-acetic acid;beta-Indole-3-acetic acid;bmse000177;(1H-Indol-3-yl)-acetate;3-Indoleacetic acid, 98%;3-Indoleacetic acid, 99%;Oprea1_602123;SCHEMBL26344;MLS001066408;MLS001331664;MLS001332399;MLS001332400;3-Indolylmethylcarboxylic acid;alpha-Indol-3-yl-acetic acid;Indole-3-acetic acid (8CI);INDOLEACETIC ACID [MI];WLN: T56 BMJ D1VQ;[3H]-IAA;HMS560L01;AMY2736;INDOLE ACETIC ACID [INCI];2-(1H-indol-3-yl)-acetic acid;HMS2269G24;HMS3604M04;ACT03586;ALBB-006264;BCP26623;Tox21_202284;Tox21_302731;BBL009348;BDBM50201883;CCG-51070;s4799;STK397461;AKOS000119890;1H-Indole-3-acetic-a-t acid (9CI);AC-2974;CG-0522;CS-6287;DB07950;SDCCGMLS-0066204.P001;3-Indoleacetic acid, >=98.0% (T);NCGC00247039-01;NCGC00247039-02;NCGC00256391-01;NCGC00259833-01;HY-18569;SY003464;DB-011566;BB 0242380;EU-0099905;FT-0627215;FT-0695803;I0022;3-Indoleacetic acid, technical, >=95% (T);EN300-17303;C00954;I-1000;I-1040;Q411208;SR-01000596909;""2-(1H-indol-3-yl)acetic acid;Indole-3-acetic acid"";3-Indoleacetic acid, SAJ special grade, >=98.5%;IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID;SR-01000596909-1;SR-01000596909-2;3-Indolyl acetic acid 100 microg/mL in Acetonitrile;Z56913182;2-(3-Indolyl)acetic acid 3-(Carboxymethyl)-1H-indole;3-Indoleacetic acid, PESTANAL(R), analytical standard;F0722-8837;0A0524AE-D755-4E91-A73A-2AD867FE676A;3-Indoleacetic acid, plant cell culture tested, crystalline"	175.063329	1.31187	missing	enammol	pluskal_enammol_5002_G12_id
SPNLQHQUMYYRHB-UHFFFAOYSA-N	SPNLQHQUMYYRHB	O=C(O)CNC(=O)C1CCOCC1	O=C(O)CNC(=O)C1CCOCC1	1042644-86-9	1042644-86-9;2-[(TETRAHYDRO-2H-PYRAN-4-YLCARBONYL)AMINO]-ACETIC ACID;2-(Tetrahydro-2H-pyran-4-carboxamido)acetic acid;2-(oxane-4-carbonylamino)acetic acid;2-[(oxan-4-yl)formamido]acetic acid;AKOS009215898;(Tetrahydro-2H-pyran-4-carbonyl)glycine;NCGC00331131-01;CS-0440158;EN300-74167;2-(Tetrahydro-2H-pyran-4-carboxamido)aceticacid;AB01325463-02;Z351723150	187.084458	-0.3862000000000003	both	enammol	pluskal_enammol_5002_G12_id
SOHWICNUESEUAR-UHFFFAOYSA-N	SOHWICNUESEUAR	O=C(O)C1CSC(Cc2ccc(F)cc2)C(=O)N1	O=C(O)C1CSC(Cc2ccc(F)cc2)C(=O)N1	6-(4-fluorobenzyl)-5-oxothiomorpholine-3-carboxylic acid	6-(4-fluorobenzyl)-5-oxothiomorpholine-3-carboxylic acid;1025448-57-0;6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid;AKOS005218051;CS-0439993;EN300-26725;A906020;6-(4-fluorobenzyl)-5-oxothiomorpholine-3-carboxylicacid;Z228591920	269.052192	0.99829	both	enammol	pluskal_enammol_5002_G12_id
HCUARRIEZVDMPT-UHFFFAOYSA-N	HCUARRIEZVDMPT	O=C(O)c1cc2ccccc2[nH]1	O=C(O)c1cc2ccccc2[nH]1	Indole-2-carboxylic acid	"Indole-2-carboxylic acid;1H-Indole-2-carboxylic acid;1477-50-5;2-Carboxyindole;2-Indolecarboxylic acid;MFCD00005611;Indol-2-Carboxylic Acid;1H-Indolecarboxylic acid;2-INDOLYLFORMIC ACID;1H-Indole-2-carboxylic;1H-indole-2-carboxylicacid;Indole-2-carboxylicAcid-13C;CHEMBL278390;137497-03-1;N-[4-(2-Pyridinyl)-2-thiazolyl]-2-pyridinamine;NSC 16598;EINECS 216-030-4;carboxyindole;2-Indolecarboxylate;ICB;indolecarboxylic acid;indole carboxylic acid;2-carboxy-1H-indole;2-indolcarboxylic acid;Spectrum_001485;2-indol carboxylic acid;SpecPlus_000676;indole_2_carboxylic_acid;Spectrum2_000021;Spectrum3_000943;Spectrum4_001042;Spectrum5_001735;1H-2-indolecarboxylic acid;SCHEMBL1935;1H-indol-2-carboxylic acid;Oprea1_557882;KBioGR_001304;KBioSS_001965;MLS002207203;DivK1c_006772;SPECTRUM1502082;SPBio_000081;""1H-indole-2-carbons&#xe4;ure"";2-INDOLE CARBOXYLIC ACID;HCUARRIEZVDMPT-UHFFFAOYSA-;Indole-2-carboxylic acid, 98%;KBio1_001716;KBio2_001965;KBio2_004533;KBio2_007101;KBio3_002006;AMY2735;DTXSID20163782;CHEBI:169990;HMS1921H22;ACT06982;BCP00082;CS-M1850;HY-I0096;NSC16598;STR02479;BDBM50004955;CCG-39889;NSC-16598;s6228;STK001808;AKOS000121595;AB00454;AC-3062;CG-0515;SDCCGMLS-0065971.P001;NCGC00094957-01;NCGC00094957-02;SMR000112260;SY003715;DB-011564;A3232;BB 0242376;FT-0627213;FT-0627228;FT-0651889;I0332;EN300-16592;I-2300;AQ-776/40177767;SR-01000392684;SR-01000392684-1;Q27461367;Z56347139;F0451-0610;""1H-Indole-2-carboxylic acid; compound with 1H-indole-2-carboxylic acid"""	161.047678	1.3829699999999998	negative	enammol	pluskal_enammol_5002_G13_id
HWSJOJYQNWMORF-UHFFFAOYSA-N	HWSJOJYQNWMORF	O=C(O)C1CCCN1C(=O)c1ccncc1	O=C(O)C1CCCN1C(=O)c1ccncc1	1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid	1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid;1-isonicotinoylpyrrolidine-2-carboxylic acid;SCHEMBL3143281;HWSJOJYQNWMORF-UHFFFAOYSA-N;AKOS000134444;AKOS022182484;CS-0263428;EN300-86864;2-(3-hydroxypropyl)thiazole-4-carboxylic acid;Z228588984	220.084792	0.7160899999999999	both	enammol	pluskal_enammol_5002_G13_id
QIYNMJFDEWFEKJ-UHFFFAOYSA-N	QIYNMJFDEWFEKJ	O=C(O)Cc1cc(F)c(Cl)cc1	O=C(O)Cc1cc(F)c(Cl)cc1	4-Chloro-3-fluorophenylacetic acid	4-Chloro-3-fluorophenylacetic acid;883500-51-4;2-(4-chloro-3-fluorophenyl)acetic acid;4-Chloro-3-fluorophenylaceticacid;MFCD04115861;SCHEMBL154404;QIYNMJFDEWFEKJ-UHFFFAOYSA-N;4-Chloro-3-fluorophenyl acetic acid;BBL103398;STL557208;(4-chloro-3-fluorophenyl)acetic acid;AKOS005064005;2-(4-chloro-3-fluorophenyl)aceticacid;AC-9785;AM62258;CS-W021404;PS-8436;(4-chloro-3-fluoro-phenyl)-acetic acid;SY041310;FT-0655420;FT-0692449;EN300-187773;A841715;J-515003	188.004035	2.0514900000000003	missing	enammol	pluskal_enammol_5002_G13_id
AXAMLHJXUICVAY-UHFFFAOYSA-N	AXAMLHJXUICVAY	CC(C)(NC(=O)c1ccccc1)C(=O)O	CC(C)(NC(=O)c1ccccc1)C(=O)O	N-benzoyl-2-methylalanine	N-benzoyl-2-methylalanine;57224-51-8;2-benzamido-2-methylpropanoic acid;2-methyl-2-(phenylformamido)propanoic acid;NSC85157;dimethylhippuric acid;SCHEMBL343830;2-benzamido-2-methylpropanoicacid;DTXSID80292729;2-methyl-N-(phenylcarbonyl)alanine;MFCD00956776;NSC 85157;NSC-85157;STL261891;AKOS005174105;LS-04230;CS-0233115;EN300-130897;2-Methyl-N-(phenylcarbonyl)alanine (BZ-Aib-OH);AE-018/31857038;A1-53423;Z801820402	207.089543	1.22489	both	enammol	pluskal_enammol_5002_G13_id
TZNAHYKFVSHGDA-UHFFFAOYSA-N	TZNAHYKFVSHGDA	Cc1cc2c(cc1)[nH]cc2C(=O)O	Cc1cc2c(cc1)[nH]cc2C(=O)O	5-Methyl-1H-indole-3-carboxylic acid	5-Methyl-1H-indole-3-carboxylic acid;10242-02-1;5-METHYLINDOLE-3-CARBOXYLIC ACID;1H-Indole-3-carboxylic acid, 5-methyl-;MFCD06203285;5-methylindole-3-formic acid;5-Methyl-indole-3-carboxylic acid;3-carboxy-5-methylindole;SCHEMBL3976054;AMY2818;DTXSID90593330;TZNAHYKFVSHGDA-UHFFFAOYSA-N;5-Methyl-1H-indole-3-carboxylicacid;AKOS005259106;1H-Indole-3-carboxylicacid,5-methyl-;CS-W022409;FS-3493;SB30238;SY046824;FT-0687186;EN300-120219;A800572;J-517727;Q-101971;Z1138836780	175.063329	1.63668	negative	enammol	pluskal_enammol_5002_G13_id
SDKBFRSMGTTWTQ-UHFFFAOYSA-N	SDKBFRSMGTTWTQ	O=C(O)CNC(=O)N1CCc2ccccc2C1	O=C(O)CNC(=O)N1CCc2ccccc2C1	2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]acetic acid	2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]acetic acid;1018299-34-7;2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)acetic acid;AKOS008132475;CS-0259904;EN300-74335;Z424782084;2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]aceticacid	234.100442	0.7294799999999997	both	enammol	pluskal_enammol_5002_G13_id
LOOKADNKGOCWJW-UHFFFAOYSA-N	LOOKADNKGOCWJW	O=C(O)c1cccc(CN2CCS(=O)(=O)CC2)c1	O=C(O)c1cccc(CN2CCS(=O)(=O)CC2)c1	1155538-86-5	1155538-86-5;3-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]benzoic acid;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid;AKOS009607125;CS-0345387;EN300-59642;3-((1,1-Dioxidothiomorpholino)methyl)benzoic acid;3-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]benzoicacid	269.072179	0.5057799999999999	both	enammol	pluskal_enammol_5002_G13_id
FOBLYJOIIIQLNT-UHFFFAOYSA-N	FOBLYJOIIIQLNT	CNC(C)(C(=O)O)c1ccc(F)cc1	CNC(C)(C(=O)O)c1ccc(F)cc1	2-(4-fluorophenyl)-2-(methylamino)propanoic acid	2-(4-fluorophenyl)-2-(methylamino)propanoic acid;1157932-41-6;2-(4-fluorophenyl)-N-methylalanine;MFCD12047762;AKOS009940115;BS-12328;CS-0265542;EN300-99211;2-(4-fluorophenyl)-2-(methylamino)propanoicacid;Z446011030	197.085207	1.29019	positive	enammol	pluskal_enammol_5002_G13_id
KZIFWTRFOOLYIE-UHFFFAOYSA-N	KZIFWTRFOOLYIE	O=C1CC(C(=O)O)C2CCCCC2N1	O=C1CC(C(=O)O)C2CCCCC2N1	2-oxo-decahydroquinoline-4-carboxylic acid	2-oxo-decahydroquinoline-4-carboxylic acid;1989659-74-6;2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carboxylic acid;AKOS024130285;2-oxo-decahydroquinoline-4-carboxylicacid;EN300-300143;Z2512570601	197.105193	0.7658999999999998	both	enammol	pluskal_enammol_5002_G14_id
JKVDTLWEIJKWGT-UHFFFAOYSA-N	JKVDTLWEIJKWGT	O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1	O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1	1-(phenylsulfonyl)piperidine-3-carboxylic acid	1-(phenylsulfonyl)piperidine-3-carboxylic acid;321970-54-1;1-(benzenesulfonyl)piperidine-3-carboxylic acid;1-Benzenesulfonyl-piperidine-3-carboxylic acid;MFCD00722037;ChemDiv3_001148;Oprea1_629049;Oprea1_695732;MLS000713491;SCHEMBL610121;CHEMBL1881802;DTXSID50377855;JKVDTLWEIJKWGT-UHFFFAOYSA-N;HMS1476E04;HMS2628L10;WMA97054;BBL028895;CCG-16043;STK312475;AKOS000112089;AKOS016039052;IDI1_020114;NCGC00172942-01;SMR000272972;VS-09021;1-Benzenesulfonylpiperidine-3-carboxylic acid;1-phenylsulfonylpiperidine-3-carboxylic acid;BB 0238610;EU-0003578;1-(phenylsulfonyl)piperidine-3-carboxylicacid;EN300-00359;1-(phenylsulfonyl)-3-piperidinecarboxylic acid;C80062;1-(phenylsulfonyl) piperidine-3-carboxylic acid;BRD-A03601741-001-01-1;Z45543244;F0306-0031;794533-78-1	269.072179	1.0638900000000002	both	enammol	pluskal_enammol_5002_G14_id
HKGJEHJBTKZCQW-UHFFFAOYSA-N	HKGJEHJBTKZCQW	Cc1c(N2CCNC2=O)ccc(C(=O)O)c1	Cc1c(N2CCNC2=O)ccc(C(=O)O)c1	3-methyl-4-(2-oxoimidazolidin-1-yl)benzoic acid	3-methyl-4-(2-oxoimidazolidin-1-yl)benzoic acid;1038283-29-2;AKOS008110346;EN300-53757;3-methyl-4-(2-oxoimidazolidin-1-yl)benzoicacid;Z336028184	220.084792	0.73279	positive	enammol	pluskal_enammol_5002_G14_id
WIPRZHGCPZSPLJ-UHFFFAOYSA-N	WIPRZHGCPZSPLJ	NC1(C(=O)O)CCSCC1	NC1(C(=O)O)CCSCC1	39124-16-8	39124-16-8;4-Aminotetrahydro-2H-thiopyran-4-carboxylic acid;4-aminothiane-4-carboxylic acid;4-Aminotetrahydrothiopyran-4-carboxylic acid;2H-Thiopyran-4-carboxylic acid, 4-aminotetrahydro-;CHEMBL40198;MFCD06656113;NSC-350024;2H-Thiopyran-4-carboxylicacid, 4-aminotetrahydro-;4-amino-4-carboxytetrahydrothiopyran;NSC350024;4-Aminothiane-4-carboxylicacid;334F9YQ9UP;SCHEMBL1768745;DTXSID70959930;CHEBI:167728;4-Aminothiapyran-4-carboxylic acid;AC6055;BDBM50070639;4-Amino-4-carboxyltetrahydrothiapyran;AKOS010574891;AB25459;CCG-357564;SY016382;TS-00108;4-Aminotetrahydrothiopyran-4-carboxylicacid;CS-0310453;FT-0754583;4-Amino-tetrahydro-thiopyran-4-carboxylic acid;EN300-108712;4-Aminotetrahydro-2H-thiopyran-4-carboxylicacid;A873713;Z802893750;4-Aminotetrahydro-2H-thiopyran-4-carboxylic acid, AldrichCPR	161.05105	0.2954999999999996	missing	enammol	pluskal_enammol_5002_G14_id
YYZBRPSJLASNKL-UHFFFAOYSA-N	YYZBRPSJLASNKL	COc1c(F)c(C(=O)O)c(F)cc1	COc1c(F)c(C(=O)O)c(F)cc1	2,6-Difluoro-3-methoxybenzoic acid	2,6-Difluoro-3-methoxybenzoic acid;886498-30-2;MFCD04115901;Benzoic acid, 2,6-difluoro-3-methoxy-;SCHEMBL201405;DTXSID40345482;YYZBRPSJLASNKL-UHFFFAOYSA-N;2,6-Difluoro-3-methoxybenzoicacid;CL9314;2,6-difluoro-3-methoxy-benzoic acid;AKOS006346195;2,6-Difluoro-3-methoxybenzoic acid #;CS-W021527;PS-6406;SY064713;2,6-Difluoro-3-methoxybenzoic acid, 97%;FT-0738013;EN300-102843;A861611;Z1201622916	188.0285	1.15448	negative	enammol	pluskal_enammol_5002_G14_id
QMSCXKCJGFIXDF-UHFFFAOYSA-N	QMSCXKCJGFIXDF	Cc1c2cc(C(=O)O)[nH]c2ccc1	Cc1c2cc(C(=O)O)[nH]c2ccc1	4-Methyl-1H-indole-2-carboxylic acid	4-Methyl-1H-indole-2-carboxylic acid;18474-57-2;4-Methylindole-2-carboxylic acid;Indole-2-carboxylic acid, 4-methyl-;MFCD02664476;1H-Indole-2-carboxylic acid, 4-methyl-;SCHEMBL3110629;DTXSID10397998;QMSCXKCJGFIXDF-UHFFFAOYSA-N;AMY14047;BBL020581;STK893270;4-Methyl-1H-indole-2-carboxylicacid;AKOS000118397;AC-9841;AS-5465;CS-W005497;NCGC00337417-01;SY037268;BB 0248961;FT-0637704;EN300-15103;A22132;AB01330548-02;4-Methyl-1H-indole-2-carboxylic acid, AldrichCPR;J-521532;Z119989626	175.063329	1.63668	negative	enammol	pluskal_enammol_5002_G14_id
YXSXPCQHCMZSDE-UHFFFAOYSA-N	YXSXPCQHCMZSDE	O=C(O)C1CCN(C(=O)c2ccccn2)CC1	O=C(O)C1CCN(C(=O)c2ccccn2)CC1	67691-62-7	67691-62-7;1-(pyridin-2-ylcarbonyl)piperidine-4-carboxylic acid;1-(pyridine-2-carbonyl)piperidine-4-carboxylic acid;1-Picolinoylpiperidine-4-carboxylic acid;1-(2-pyridinylcarbonyl)-4-piperidinecarboxylic acid;DTXSID40588115;tert-butyl?2-methoxyphenylcarbamate;1-((PYRIDIN-2-YL)CARBONYL)PIPERIDINE-4-CARBOXYLIC ACID;MFCD08442613;STK502769;AKOS000125748;1-Picolinoylpiperidine-4-carboxylicacid;LS-01365;BB 0240479;CS-0264036;FT-0678928;EN300-91535;1-(Pyridine-2-carbonyl)-piperidine-4-carboxyl ic acid;Z239129536	234.100442	0.96369	positive	enammol	pluskal_enammol_5002_G14_id
FIPFZKSXFLHCIG-UHFFFAOYSA-N	FIPFZKSXFLHCIG	O=C(O)c1nc(N2CCCCC2)ncc1	O=C(O)c1nc(N2CCCCC2)ncc1	2-(piperidin-1-yl)pyrimidine-4-carboxylic acid	2-(piperidin-1-yl)pyrimidine-4-carboxylic acid;933731-45-4;2-piperidin-1-ylpyrimidine-4-carboxylic acid;AKOS004911987;EN300-83103;2-(piperidin-1-yl)pyrimidine-4-carboxylicacid;F8889-3230;Z1013687470	207.100777	0.7297799999999997	positive	enammol	pluskal_enammol_5002_G14_id
LPHNSRGOBYCMLU-UHFFFAOYSA-N	LPHNSRGOBYCMLU	O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1	O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1	223562-03-6	223562-03-6;1-(PHENYLSULFONYL)PIPERIDINE-2-CARBOXYLIC ACID;1-Benzenesulfonyl-piperidine-2-carboxylic acid;1-(benzenesulfonyl)piperidine-2-carboxylic acid;(S)-1-(PHENYLSULFONYL)PIPECOLINIC ACID;MLS000571437;Oprea1_079089;F0306-0033;IFLab1_000916;SCHEMBL1385016;CHEMBL1379501;DTXSID10377856;HMS1414J14;HMS2324D21;MFCD02655853;AKOS000114885;AKOS016039053;FS-6390;SMR000150891;CS-0073052;EN300-00653;E80978;SR-01000080420;SR-01000080420-1;1-(PHENYLSULFONYL)PIPERIDINE-2-CARBOXYLICACID;Z45547086	269.072179	1.20639	both	enammol	pluskal_enammol_5002_G15_id
IUAGBSGAPCSVAE-UHFFFAOYSA-N	IUAGBSGAPCSVAE	O=C(O)c1nn(C(F)F)cc1	O=C(O)c1nn(C(F)F)cc1	925179-02-8	925179-02-8;1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid;1-Difluoromethyl-1H-pyrazole-3-carboxylic acid;1-(difluoromethyl)pyrazole-3-carboxylic acid;MFCD03420211;SCHEMBL298871;DTXSID70390041;HMS1698I02;BBL016059;STK313260;AKOS000300353;FS-1860;SB85475;SY063001;BB 0258854;CS-0105146;FT-0677656;EN300-83619;1-(difluoromethyl)-1H-pyrazole-3-carboxylicacid;1-difluoromethyl-1 h-pyrazole-3-carboxylic acid;A909931;Z1198162467	162.024084	0.9216899999999998	negative	enammol	pluskal_enammol_5002_G15_id
HQGGJAWLHZDKLT-UHFFFAOYSA-N	HQGGJAWLHZDKLT	O=C(O)C1CCCN(C(=O)c2ccncc2)C1	O=C(O)C1CCCN(C(=O)c2ccncc2)C1	1-Isonicotinoyl-3-piperidinecarboxylic acid	1-Isonicotinoyl-3-piperidinecarboxylic acid;67691-63-8;1-isonicotinoylpiperidine-3-carboxylic acid;1-(pyridine-4-carbonyl)piperidine-3-carboxylic acid;DTXSID801223479;AKOS000133234;AKOS022182487;1-isonicotinoylpiperidine-3-carboxylicacid;EN300-86799;1-(4-Pyridinylcarbonyl)-3-piperidinecarboxylic acid;Z228588822	234.100442	0.9636900000000002	both	enammol	pluskal_enammol_5002_G15_id
OKKDGIXOKWOMRD-UHFFFAOYSA-N	OKKDGIXOKWOMRD	O=C(O)c1cc(OC(F)F)ccc1	O=C(O)c1cc(OC(F)F)ccc1	3-(Difluoromethoxy)benzoic acid	3-(Difluoromethoxy)benzoic acid;4837-19-8;MFCD00236224;Benzoic acid, 3-(difluoromethoxy)-;3-(Difluoromethoxy)benzoicacid;3-difluoromethoxy benzoic acid;SCHEMBL1965898;DTXSID70357078;HMS1721P04;AMY39594;BBL037781;STK297801;AKOS000103362;CS-W007284;DS-5056;SY011860;3-(difluoromethoxy)benzoic acid, AldrichCPR;BB 0261565;FT-0613757;EN300-00032;AK-968/41169420;Z56799488	188.0285	1.46908	negative	enammol	pluskal_enammol_5002_G15_id
UMYHUVUKIGFYAI-UHFFFAOYSA-N	UMYHUVUKIGFYAI	O=C(O)c1cnc(N2CCNCC2)cc1	O=C(O)c1cnc(N2CCNCC2)cc1	278803-18-2	"278803-18-2;6-PIPERAZIN-1-YLNICOTINIC ACID;6-(Piperazin-1-yl)nicotinic acid;6-Piperazin-1-yl-nicotinic acid;6-(piperazin-1-yl)pyridine-3-carboxylic acid;6-piperazin-1-ylpyridine-3-carboxylic Acid;MFCD05182225;SCHEMBL1896186;6-(1-piperazinyl)nicotinic acid;DTXSID50378069;UMYHUVUKIGFYAI-UHFFFAOYSA-N;BBL100633;STL554427;AKOS005254672;6-PIPERAZIN-1-YL-NICOTINICACID;MS-20053;6-(1-piperazinyl)-3-pyridinecarboxylic acid;6-piperazin-1-yl-nicotinic acid, AldrichCPR;FT-0701960;EN300-143889;6-(piperazin-1-yl)pyridine-3-carboxylic acid hydrochloride;1955493-81-8;""6-piperazin-1-ylpyridine-3-carboxylic acid;hydrochloride"";EN300-264381;6-(piperazin-1-yl)pyridine-3-carboxylicacidhydrochloride"	207.100777	-0.2459199999999997	positive	enammol	pluskal_enammol_5002_G15_id
SAEJKOTXEAQMQP-UHFFFAOYSA-N	SAEJKOTXEAQMQP	CCn1cc(C(=O)O)c(-c2cn(C)nc2)n1	CCn1cc(C(=O)O)c(-c2cn(C)nc2)n1	1-ethyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole-4-carboxylic acid	1-ethyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole-4-carboxylic acid;1248070-57-6;1-ethyl-3-(1-methylpyrazol-4-yl)pyrazole-4-carboxylic acid;AKOS011065545;CS-0235273;EN300-154694;Z871789274;1-ethyl-1'-methyl-1h,1'h-[3,4'-bipyrazole]-4-carboxylic acid;1-ethyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole-4-carboxylicacid	220.096026	0.56697	positive	enammol	pluskal_enammol_5002_G15_id
CGVFHSAITNHPHR-UHFFFAOYSA-N	CGVFHSAITNHPHR	O=C(O)C1CCN(C(=O)C2CC2)CC1	O=C(O)C1CCN(C(=O)C2CC2)CC1	876866-50-1	876866-50-1;1-(cyclopropylcarbonyl)piperidine-4-carboxylic acid;1-(cyclopropanecarbonyl)piperidine-4-carboxylic Acid;1-(cyclopropylcarbonyl)-4-piperidinecarboxylic acid;1-cyclopropanecarbonylpiperidine-4-carboxylic acid;MFCD07838528;SCHEMBL3282290;DTXSID40429276;CGVFHSAITNHPHR-UHFFFAOYSA-N;HMS1737N22;STK502770;AKOS000264424;SB41156;WAY-663387;Diethyl 2-(4-aminobenzamido)pentanedioate;LS-01366;BB 0240480;CS-0456838;FT-0678929;EN300-18560;F21196;1-(cyclopropanecarbonyl)piperidine-4-carboxylicAcid;1-Cyclopropanecarbonyl-piperidine-4-carbo xylic acid;Z85886578;1-(Cyclopropylcarbonyl)-4-piperidinecarboxylic acid, AldrichCPR	197.105193	0.7195999999999998	both	enammol	pluskal_enammol_5002_G15_id
IUZPVUZQTFUBDQ-UHFFFAOYSA-N	IUZPVUZQTFUBDQ	O=C(O)C1C2CS(=O)(=O)CC21	O=C(O)C1C2CS(=O)(=O)CC21	1783317-08-7	"1783317-08-7;3-Thiabicyclo[3.1.0]hexane-6-carboxylic acid 3,3-dioxide;3,3-dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid;3,3-dioxo-3lambda-thiabicyclo[3.1.0]hexane-6-carboxylic acid;MFCD26938531;AT12465;PS-20582;EN300-6779469;3-Thiabicyclo[3.1.0]hexane-6-carboxylicacid3,3-dioxide;3,3-Dioxo-3-thiabicyclo[3.1.0]hexane-6-carboxylic acid;3,3-dioxo-3|E?-thiabicyclo[3.1.0]hexane-6-carboxylic acid;""endo-3,3-Dioxo-3lambda&#8310;-thiabicyclo[3.1.0]hexane-6-carboxylic acid"""	176.01433	-0.6383999999999996	negative	enammol	pluskal_enammol_5002_G15_id
WBCWIQCXHSXMDH-UHFFFAOYSA-N	WBCWIQCXHSXMDH	O=C(O)c1c2[nH]ncc2ccc1	O=C(O)c1c2[nH]ncc2ccc1	1H-Indazole-7-carboxylic acid	1H-Indazole-7-carboxylic acid;677304-69-7;1H-Indazole-7-carboxylicacid;7-Carboxy-1H-indazole;MFCD06804572;INDAZOLE-7-CARBOXYLIC ACID;2h-indazole-7-carboxylic acid;CHEMBL473471;2069617-23-6;7-Indazole carboxylic acid;SCHEMBL259689;DTXSID40505281;WBCWIQCXHSXMDH-UHFFFAOYSA-N;AMY12364;BCP26535;BBL104094;BDBM50271278;STL557909;AKOS005255608;AKOS022473875;FS-3408;PB20975;AC-29554;SY003904;1H-Indazole-7-carboxylic acid, AldrichCPR;A9064;CS-0006076;FT-0646469;EN300-28963;J-504691;Z278223888	162.042927	0.7779699999999998	both	enammol	pluskal_enammol_5002_G16_id
XYNJWVZKEHCRHZ-UHFFFAOYSA-N	XYNJWVZKEHCRHZ	CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1	CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1	1294496-58-4	1294496-58-4;2-CHLORO-5-[(2,2-DIMETHYLPROPANOYLAMINO)-METHYL]-BENZOIC ACID;2-chloro-5-(pivalamidomethyl)benzoic acid;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid;2-Chloro-5-[(2,2-dimethylpropanoylamino)-methyl]benzoic acid;2-chloro-5-[(2,2-dimethylpropanamido)methyl]benzoic acid;SCHEMBL1671704;CHEMBL4228233;XYNJWVZKEHCRHZ-UHFFFAOYSA-N;MFCD23703195;AKOS027331601;2-chloro-5-(pivalamidomethyl)benzoicacid;AS-41460;CS-0214893;EN300-201616;2-chloro-5-(tert-butylcarbonylamino)methyl-benzoic acid;5-(tert-butylcarbonylamino)methyl-2-chloro benzoic acid;Z1982500562	269.081871	2.5910800000000007	both	enammol	pluskal_enammol_5002_G16_id
ZZYAPCVTAISJMX-UHFFFAOYSA-N	ZZYAPCVTAISJMX	O=C(O)c1cc(N2CCCCC2)ncn1	O=C(O)c1cc(N2CCCCC2)ncn1	6-(piperidin-1-yl)pyrimidine-4-carboxylic acid	"6-(piperidin-1-yl)pyrimidine-4-carboxylic acid;933731-47-6;6-piperidin-1-ylpyrimidine-4-carboxylic acid;SCHEMBL12168416;AKOS022539508;6-(piperidin-1-yl)pyrimidine-4-carboxylicacid;EN300-214671;F1967-2187;6-(piperidin-1-yl)pyrimidine-4-carboxylic acid hydrochloride;1803589-77-6;""6-piperidin-1-ylpyrimidine-4-carboxylic acid;hydrochloride"";AKOS027196614;EN300-217378;Z2217033074;6-(piperidin-1-yl)pyrimidine-4-carboxylicacidhydrochloride"	207.100777	0.7297800000000001	positive	enammol	pluskal_enammol_5002_G16_id
XUIQUDKVTAYCIX-UHFFFAOYSA-N	XUIQUDKVTAYCIX	CN1CCC(Nc2ccccc2C(=O)O)CC1	CN1CCC(Nc2ccccc2C(=O)O)CC1	2-[(1-methylpiperidin-4-yl)amino]benzoic acid	2-[(1-methylpiperidin-4-yl)amino]benzoic acid;1094420-75-3;2-((1-Methylpiperidin-4-yl)amino)benzoic acid;SCHEMBL3642902;AKOS009311625;TS-03310;CS-0262273;2-((1-Methylpiperidin-4-yl)amino)benzoicacid;EN300-81950	234.136828	1.45558	positive	enammol	pluskal_enammol_5002_G16_id
AGDOJFCUKQMLHD-UHFFFAOYSA-N	AGDOJFCUKQMLHD	O=C(O)c1ccccc1OC(F)F	O=C(O)c1ccccc1OC(F)F	2-(difluoromethoxy)benzoic acid	2-(difluoromethoxy)benzoic acid;97914-59-5;MFCD00236223;Benzoic acid, 2-(difluoromethoxy)-;2-difluoromethoxybenzoic acid;SCHEMBL975946;2-(difluoromethoxy)benzoicacid;2-difluoromethoxy-benzoic acid;2-(difluoromethoxy)-benzoic acid;AMY7160;DTXSID10366240;HMS1756N14;CK1063;STK315356;AKOS000201720;PS-8445;SY106435;2-(Difluoromethoxy)benzoic acid, AldrichCPR;CS-0039279;FT-0608778;FT-0608779;EN300-06879;A845764;Z56946844;F8880-6667	188.0285	1.46908	negative	enammol	pluskal_enammol_5002_G16_id
RJMWVXOLEQPRON-UHFFFAOYSA-N	RJMWVXOLEQPRON	Cc1nn(C(F)F)c(C(=O)O)c1	Cc1nn(C(F)F)c(C(=O)O)c1	1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylic acid	1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylic acid;1006319-91-0;1-(difluoromethyl)-3-methylpyrazole-5-carboxylic acid;AKOS B021063;2-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid;SCHEMBL22437129;RJMWVXOLEQPRON-UHFFFAOYSA-N;STK347011;AKOS000310604;SB85845;AS-56415;CS-0439683;EN300-92868;W18899;A910839;Z1198164966;1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylicacid	176.039734	1.1754	negative	enammol	pluskal_enammol_5002_G16_id
XNMKWWHNOUBLMF-UHFFFAOYSA-N	XNMKWWHNOUBLMF	CC(C)(C)c1cnc(CCC(=O)O)o1	CC(C)(C)c1cnc(CCC(=O)O)o1	1216319-45-7	1216319-45-7;3-(5-tert-butyl-1,3-oxazol-2-yl)propanoic acid;SCHEMBL3719448;AKOS023555735;FT-0703459;EN300-140216;3-(5-tert-butyl-1,3-oxazol-2-yl)propanoicacid;Z1255400668	197.105193	1.87988	positive	enammol	pluskal_enammol_5002_G16_id
AHCVHLAGTASHTI-UHFFFAOYSA-N	AHCVHLAGTASHTI	CN(C)c1c2cc(C(=O)O)n(C)c2ncn1	CN(C)c1c2cc(C(=O)O)n(C)c2ncn1	4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid	"4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1375473-52-1;4-(DIMETHYLAMINO)-7-METHYLPYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID;AKOS024253529;EN300-94882;Z1269747430;4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylicacid;4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid hydrochloride;1432681-71-4;""4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;hydrochloride"";CS-0232157;EN300-126419;4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylicacidhydrochloride"	220.096026	-0.1312399999999998	both	enammol	pluskal_enammol_5002_G16_id
UJKUGZAMAKCYKG-UHFFFAOYSA-N	UJKUGZAMAKCYKG	CCN1CCN(c2ccc(C(=O)O)cc2)CC1	CCN1CCN(c2ccc(C(=O)O)cc2)CC1	4-(4-ETHYLPIPERAZIN-1-YL)BENZOIC ACID	"4-(4-ETHYLPIPERAZIN-1-YL)BENZOIC ACID;784130-66-1;4-(4-ethylpiperazino)benzoic acid;MFCD05864834;4-(4-ethylpiperazino)benzoicacid;4-(4-Ethylpiperazin-1-yl)benzoicacid;SCHEMBL1305549;AMY9291;DTXSID90592409;CL1612;AKOS000260065;CS-W003259;DS-0151;FS-3029;""4-(4-Ethylpiperazin-1-yl);benzoic acid"";AC-23308;SY007656;A9865;FT-0660049;EN300-72598;4-(4-ethylpiperazin-1-yl)benzoic acid, AldrichCPR;4-(4-ethylpiperazin-1-yl)benzoic acid hydrochloride;940284-81-1;""4-(4-ethylpiperazin-1-yl)benzoic acid;hydrochloride"";SCHEMBL4653256;NQXIEWIFTRSCDG-UHFFFAOYSA-N;CS-0260362;EN300-75010;4-(4-ethylpiperazin-1-yl)benzoicacidhydrochloride;4-(4-ethyl-piperazin-1-yl)-benzoic acid hydrochlorid;4-(4-Ethyl-piperazin-1-yl)-benzoic acid hydrochloride;Z1184858183"	234.136828	1.09138	positive	enammol	pluskal_enammol_5002_G17_id
JPQWBOAZSRCZGT-UHFFFAOYSA-N	JPQWBOAZSRCZGT	O=C(O)Cn1ccc(C(F)F)n1	O=C(O)Cn1ccc(C(F)F)n1	1489145-82-5	1489145-82-5;2-(3-(Difluoromethyl)-1H-pyrazol-1-yl)acetic acid;2-[3-(difluoromethyl)-1H-pyrazol-1-yl]acetic acid;2-[3-(difluoromethyl)pyrazol-1-yl]acetic acid;[3-(Difluoromethyl)-1H-pyrazol-1-yl]acetic acid;MFCD21668367;STL584177;AKOS015357511;SB85773;CS-0241478;EN300-233213;2-(3-(Difluoromethyl)-1H-pyrazol-1-yl)aceticacid	176.039734	0.8505900000000001	negative	enammol	pluskal_enammol_5002_G17_id
SSLNORZCZMFOLG-UHFFFAOYSA-N	SSLNORZCZMFOLG	Cc1nn(C(C)C(=O)O)cc1Cl	Cc1nn(C(C)C(=O)O)cc1Cl	2-(4-chloro-3-methyl-1H-pyrazol-1-yl)propanoic acid	2-(4-chloro-3-methyl-1H-pyrazol-1-yl)propanoic acid;1005694-58-5;2-(4-chloro-3-methylpyrazol-1-yl)propanoic acid;2-(4-chloro-3-methyl-1h-pyrazol-1-yl)-propanoic acid;MFCD03419631;2-(4-CHLORO-3-METHYL-1H-PYRAZOL-1-YL)PROPANOICACID;DTXSID70588668;BBL038222;STK301305;AKOS000308193;LS-02437;CS-0217740;EN300-83572;2-(4-Chloro-3-methyl-pyrazol-1-yl)-propionic acid;2-(4-Chloro-3-methyl-pyrazol-1-yl)propanoic acid;1H-Pyrazole-1-acetic acid, 4-chloro-alpha,3-dimethyl-;Z1198162438;2-(4-chloro-3-methyl-pyrazol-1-yl)-propionic acid, AldrichCPR	188.035255	1.43581	both	enammol	pluskal_enammol_5002_G17_id
MBINCJBIQGMAPO-UHFFFAOYSA-N	MBINCJBIQGMAPO	CS(=O)(=O)Cc1c(C(=O)O)sc2ccccc12	CS(=O)(=O)Cc1c(C(=O)O)sc2ccccc12	3-(methanesulfonylmethyl)-1-benzothiophene-2-carboxylic acid	3-(methanesulfonylmethyl)-1-benzothiophene-2-carboxylic acid;1178235-42-1;3-(methylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid;AKOS010253140;CS-0263901;EN300-90632;Z732206726;3-(methanesulfonylmethyl)-1-benzothiophene-2-carboxylicacid	270.002051	1.6062599999999998	negative	enammol	pluskal_enammol_5002_G17_id
NFKULWJGPJMQJZ-UHFFFAOYSA-N	NFKULWJGPJMQJZ	O=C(O)c1nccc(N2CCNCC2)c1	O=C(O)c1nccc(N2CCNCC2)c1	4-(piperazin-1-yl)pyridine-2-carboxylic acid	"4-(piperazin-1-yl)pyridine-2-carboxylic acid;1291475-02-9;4-(Piperazin-1-yl)picolinic acid;AKOS010665416;4-piperazin-1-ylpyridine-2-carboxylic acid;4-(piperazin-1-yl)pyridine-2-carboxylicacid;CS-0290732;EN300-261277;4-(piperazin-1-yl)pyridine-2-carboxylic acid dihydrochloride;1955522-65-2;""4-piperazin-1-ylpyridine-2-carboxylic acid;dihydrochloride"";C10H15Cl2N3O2;EN300-264358;4-(piperazin-1-yl)pyridine-2-carboxylicaciddihydrochloride"	207.100777	-0.2459199999999997	positive	enammol	pluskal_enammol_5002_G17_id
PCZWTTTUVMUXPV-UHFFFAOYSA-N	PCZWTTTUVMUXPV	CCn1cc(-c2nn(C)cc2C(=O)O)cn1	CCn1cc(-c2nn(C)cc2C(=O)O)cn1	3-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-1H-pyrazole-4-carboxylic acid	3-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-1H-pyrazole-4-carboxylic acid;1249995-53-6;3-(1-ethylpyrazol-4-yl)-1-methylpyrazole-4-carboxylic acid;AKOS011066323;CS-0235383;EN300-156045;Z871789144;1'-ethyl-1-methyl-1h,1'h-[3,4'-bipyrazole]-4-carboxylic acid;3-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-1H-pyrazole-4-carboxylicacid	220.096026	0.56697	positive	enammol	pluskal_enammol_5002_G17_id
TVGJERURNOUINI-UHFFFAOYSA-N	TVGJERURNOUINI	CC(C)N1C2CCC1CC(C(=O)O)C2	CC(C)N1C2CCC1CC(C(=O)O)C2	8-(propan-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid	8-(propan-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;1209917-19-0;8-propan-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;AKOS023864362;CS-0263699;EN300-89030;Z905065926;8-(propan-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylicacid	197.141579	1.7224000000000002	positive	enammol	pluskal_enammol_5002_G17_id
MAVGBUDLHOOROM-UHFFFAOYSA-N	MAVGBUDLHOOROM	O=C(O)c1cc2c(cc1)[nH]nc2	O=C(O)c1cc2c(cc1)[nH]nc2	1H-indazole-5-carboxylic Acid	1H-indazole-5-carboxylic Acid;61700-61-6;561700-61-6;Indazole-5-carboxylic Acid;1H-indazole-5-carboxylicacid;MFCD06804570;2H-Indazole-5-carboxylic acid;5-Indazolecarboxylic acid;1-H-indazole-5-carboxyle acid;1H-5indazolecarboxylic acid;1H-indazole-5carboxylic acid;1H-5-Indazolecarboxylic Acid;SCHEMBL261380;1H-indazole-5 carboxylic acid;DTXSID70971556;MAVGBUDLHOOROM-UHFFFAOYSA-N;BBL100221;STL553794;1H-Indazole-5-carboxylic acid, 97%;AKOS001425309;CS-W020004;FS-2579;PB26242;NCGC00341569-01;SY003900;A8546;AM20040725;FT-0648857;EN300-29732;AB01333659-02;W-203122;F0001-1474;Z235353827	162.042927	0.7779699999999998	positive	enammol	pluskal_enammol_5002_G17_id
DVOUUBIBLOOFKC-UHFFFAOYSA-N	DVOUUBIBLOOFKC	O=C(O)C1Cc2c(ccc(Cl)c2)O1	O=C(O)C1Cc2c(ccc(Cl)c2)O1	34385-94-9	34385-94-9;5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;5-Chloro-2,3-dihydro-benzofuran-2-carboxylic acid;5-Chloro-2,3-dihydrobenzofuran-2-carboxylic acid;CHEMBL66555;2-Benzofurancarboxylic acid, 5-chloro-2,3-dihydro-;F2124-0618;SCHEMBL5910335;DTXSID30390365;DVOUUBIBLOOFKC-UHFFFAOYSA-N;MFCD06753266;AKOS000301630;AKOS016042131;BS-13737;BB 0262400;CS-0109784;FT-0677804;EN300-14386;F14732;J-019580;5-chloro-2,3-dihydro-1-benzo[b]furan-2-carboxylic acid;Z104341198	198.008372	1.21098	negative	enammol	pluskal_enammol_5002_G18_id
CUVKRPUNVDDPKG-UHFFFAOYSA-N	CUVKRPUNVDDPKG	COc1ccccc1-c1nc(C(=O)O)cs1	COc1ccccc1-c1nc(C(=O)O)cs1	2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid	2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid;115299-10-0;2-(2-Methoxyphenyl)thiazole-4-carboxylic acid;4-Thiazolecarboxylic acid, 2-(2-methoxyphenyl)-;SCHEMBL5343313;CUVKRPUNVDDPKG-UHFFFAOYSA-N;STL302007;AKOS009311881;BS-42554;CS-0252352;EN300-59900;2-(2-methoxyphenyl)-4-thiazolecarboxylic acid;2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylicacid;Z381355534	235.030314	1.61976	positive	enammol	pluskal_enammol_5002_G18_id
DBQLHNNXEHSAKW-UHFFFAOYSA-N	DBQLHNNXEHSAKW	Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O	Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O	497833-15-5	497833-15-5;3-Methyl-1-phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;3-methyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid;SCHEMBL20427928;DBQLHNNXEHSAKW-UHFFFAOYSA-N;AKOS023114437;EN300-90908;Z1259400347;3-methyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	270.061612	2.5435800000000004	both	enammol	pluskal_enammol_5002_G18_id
FXOYRQOITFKUMP-UHFFFAOYSA-N	FXOYRQOITFKUMP	CC(C)(C(=O)O)n1cc(Cl)cn1	CC(C)(C(=O)O)n1cc(Cl)cn1	2-(4-chloro-1H-pyrazol-1-yl)-2-methylpropanoic acid	2-(4-chloro-1H-pyrazol-1-yl)-2-methylpropanoic acid;1004192-94-2;2-(4-Chloro-pyrazol-1-yl)-2-methyl-propionic acid;2-(4-chloropyrazol-1-yl)-2-methylPropanoic acid;MFCD04967793;STK313202;AKOS000306532;CS-0253008;EN300-62244;2-(4-chloro-1H-pyrazol-1-yl)-2-methylpropanoicacid;Z803485490	188.035255	1.3562	both	enammol	pluskal_enammol_5002_G18_id
AFHSZBKDUTWXDX-UHFFFAOYSA-N	AFHSZBKDUTWXDX	O=C(O)Cn1cnc2ccccc21	O=C(O)Cn1cnc2ccccc21	40332-16-9	"40332-16-9;Benzoimidazol-1-yl-acetic acid;1H-Benzimidazole-1-acetic acid;1H-benzimidazol-1-ylacetic acid;2-(1H-benzo[d]imidazol-1-yl)acetic acid;2-(benzimidazol-1-yl)acetic acid;Benzimidazole-1-Acetic Acid;benzoimidazol-1-ylacetic acid;2-(1H-1,3-Benzodiazol-1-Yl)Acetic Acid;(1h-benzimidazol-1-yl)acetic acid;2-(1-benzimidazolyl)acetic acid;MFCD00956879;2-(benzimidazole-1-yl)-acetic acid;EC-000.1973;benzimidazol-1-ylacetic acid;Oprea1_141483;Oprea1_224520;benzimidazoline-3-acetic acid;SCHEMBL1035783;1-(carboxymethyl) benzimidazole;CHEMBL1213524;DTXSID90355551;AMY11625;2-(benzimidazol-1-yl)ethanoic acid;BBL012967;STK415819;2-(1h-benzimidazol-1-yl)acetic acid;AKOS000114793;SS-4046;SY078971;benzoimidazol-1-yl-acetic acid, AldrichCPR;A6752;BB 0219665;CS-0045375;FT-0639639;EN300-00814;F17331;A820170;J-505337;F0356-0370;""2-(1H-benzo[d]imidazol-1-yl)acetic acid;Benzimidazole-1-acetic Acid"";sodium 2-(1H-1,3-benzodiazol-1-yl)acetate;68392-61-0;""Sodium;2-(benzimidazol-1-yl)acetate"";EN300-34277;Sodium 2-(1H-benzo[d]imidazol-1-yl)acetate"	176.058577	0.6924800000000002	both	enammol	pluskal_enammol_5002_G18_id
SHJPZELYOPLLSZ-UHFFFAOYSA-N	SHJPZELYOPLLSZ	COc1c(C)ccc(C2(C(=O)O)CCC2)c1	COc1c(C)ccc(C2(C(=O)O)CCC2)c1	926192-06-5	926192-06-5;1-(3-methoxy-4-methylphenyl)cyclobutane-1-carboxylic acid;1-(3-METHOXY-4-METHYLPHENYL)CYCLOBUTANECARBOXYLIC ACID;BMB19206;AC7297;MFCD08443534;AKOS000126276;SY181771;CS-0252858;EN300-61821;A925930;1-(3-methoxy-4-methylphenyl)cyclobutane-1-carboxylicacid;Z361883690	220.109944	1.93809	missing	enammol	pluskal_enammol_5002_G18_id
UJABRARBVZMEML-UHFFFAOYSA-N	UJABRARBVZMEML	N#Cc1cnc(CC(=O)O)cc1	N#Cc1cnc(CC(=O)O)cc1	1211531-48-4	"1211531-48-4;2-(5-cyanopyridin-2-yl)acetic acid;5-Cyanopyridine-2-acetic acid;SCHEMBL17501399;2-(5-cyanopyridin-2-yl)aceticacid;EN300-183013;sodium 2-(5-cyanopyridin-2-yl)acetate;1803606-70-3;""sodium;2-(5-cyanopyridin-2-yl)acetate"";sodium2-(5-cyanopyridin-2-yl)acetate;EN300-203014"	162.042927	0.47096	missing	enammol	pluskal_enammol_5002_G18_id
BQYFIPZSFFELOY-UHFFFAOYSA-N	BQYFIPZSFFELOY	O=C(O)C1CCCN(c2ncccn2)C1	O=C(O)C1CCCN(c2ncccn2)C1	1-(pyrimidin-2-yl)piperidine-3-carboxylic acid	1-(pyrimidin-2-yl)piperidine-3-carboxylic acid;890013-40-8;1-pyrimidin-2-ylpiperidine-3-carboxylic Acid;1-Pyrimidin-2-yl-piperidine-3-carboxylic acid;MFCD06255172;MLS004820292;HMS3449N12;BBL010883;STK650392;AKOS000147179;AKOS016039022;AS-9759;CCG-148320;SMR003192631;BB 0248128;CS-0245484;EN300-30567;1-(pyrimidin-2-yl)piperidine-3-carboxylicacid;SR-01000355369;SR-01000355369-1	207.100777	0.3969899999999999	positive	enammol	pluskal_enammol_5002_G18_id
BHXVYTQDWMQVBI-UHFFFAOYSA-N	BHXVYTQDWMQVBI	O=C(O)c1n[nH]c2ccccc12	O=C(O)c1n[nH]c2ccccc12	Indazole-3-carboxylic acid	"Indazole-3-carboxylic acid;1H-Indazole-3-carboxylic acid;4498-67-3;3-Carboxyindazole;2h-indazole-3-carboxylic acid;Benzopyrazole-3-carboxylic acid;MFCD00211066;Z1YOL9C0VN;877309-58-5;NSC-520610;3-Indazolecarboxylic acid;1h-indazol-3-carbonic acid;indazole-3-carboxylicacid;1-h-indazole-3-carboxylic acid;EINECS 224-794-5;NSC 520610;Granisetron Intermediates;indazole3-carboxylic acid;UNII-Z1YOL9C0VN;indazol-3-carboxylic acid;Granisetron EP impurity H;3-indazole carboxylic acid;indazole 3-carboxylic acid;indazole-3-carboxilic acid;EC 224-794-5;SCHEMBL42245;2h-indazole-3-carboxylicacid;MLS000085703;3(1H)-Indazolecarboxylic Acid;CHEMBL502057;""1H-indazol-3-carbons&#xe4;ure"";DTXSID10196347;HMS2282O09;KUC107413N;BCP22889;Granisetron hydrochloride impurity H;NSC520610;STK500651;AKOS000120223;AKOS024125459;AC-1391;CS-W002518;DS-0585;FS-2171;HY-W002518;KSC-20-082;PB33857;SB10368;BP-10770;SMR000020832;SY003148;A7112;AM20040500;BB 0216340;FT-0601452;I0672;EN300-21445;Indazole-3-carboxylic acid, >=97.0% (HPLC);J-650283;W-106172;F2130-0062;Z104497388;""Granisetron Hydrochloride Imp. H (EP); Granisetron Imp. H (EP); 1H-Indazole-3-carboxylic Acid; Granisetron Hydrochloride Impurity H; Granisetron Impurity H"""	162.042927	0.7779699999999998	both	enammol	pluskal_enammol_5002_G19_id
CDMIDRRQJYBWSO-UHFFFAOYSA-N	CDMIDRRQJYBWSO	CC(C)(C)NC(=O)Nc1cc(C(=O)O)c(Cl)cc1	CC(C)(C)NC(=O)Nc1cc(C(=O)O)c(Cl)cc1	5-[(tert-butylcarbamoyl)amino]-2-chlorobenzoic acid	5-[(tert-butylcarbamoyl)amino]-2-chlorobenzoic acid;1183048-80-7;5-(tert-butylcarbamoylamino)-2-chlorobenzoic acid;AKOS008140215;EN300-84827;5-[(tert-butylcarbamoyl)amino]-2-chlorobenzoicacid;Z594282052	270.07712	2.52288	both	enammol	pluskal_enammol_5002_G19_id
OCEJACWMGCIPJQ-UHFFFAOYSA-N	OCEJACWMGCIPJQ	NC(C(=O)O)c1ccccc1OC(F)(F)F	NC(C(=O)O)c1ccccc1OC(F)(F)F	1101781-50-3	1101781-50-3;2-Amino-2-(2-(trifluoromethoxy)phenyl)acetic acid;2-amino-2-[2-(trifluoromethoxy)phenyl]acetic acid;AMINO-(2-TRIFLUOROMETHOXY-PHENYL)-ACETIC ACID;amino[2-(trifluoromethoxy)phenyl]acetic acid;2-Amino-(2-(trifluoromethoxy)phenyl)acetic acid;2-Amino-2-(2-(trifluoromethoxy)phenyl)aceticacid;DTXSID90640939;OCEJACWMGCIPJQ-UHFFFAOYSA-N;1228557-53-6;AKOS000194477;AKOS016843298;AB32888;AB32892;AB32895;AT23887;BS-12168;Amino-(2-trifluoromethoxyphenyl)acetic acid;Amino-(2-trifluoromethoxy-phenyl)-aceticacid;FT-0682417;EN300-66399;Z317024634;(2R)-2-AMINO-2-[2-(TRIFLUOROMETHOXY)PHENYL]ACETIC ACID;(2S)-2-AMINO-2-[2-(TRIFLUOROMETHOXY)PHENYL]ACETIC ACID	235.045628	1.1524799999999995	missing	enammol	pluskal_enammol_5002_G19_id
JJXPFZJGXCHNDI-UHFFFAOYSA-N	JJXPFZJGXCHNDI	O=C(O)Cc1c[nH]c2cnccc12	O=C(O)Cc1c[nH]c2cnccc12	933717-12-5	"933717-12-5;2-(1H-pyrrolo[2,3-c]pyridin-3-yl)acetic acid;2-{1H-pyrrolo[2,3-c]pyridin-3-yl}acetic acid;SCHEMBL369439;2-(6-Azaindol-3-yl)acetic Acid;MFCD18253776;AKOS022709358;SY358288;(1h-pyrrolo[2,3-c]pyridin-3-yl)-acetic acid;2-(1H-pyrrolo[2,3-c]pyridin-3-yl)aceticacid;EN300-186980;F76827;2-(1H-PYRROLO[2,3-C]PYRIDIN-3-YL)ACETIC inverted exclamation mark inverted exclamation markACID;2-{1H-pyrrolo[2,3-c]pyridin-3-yl}acetic acid hydrochloride;1803608-72-1;""2-(1H-pyrrolo[2,3-c]pyridin-3-yl)acetic acid;hydrochloride"";AKOS026742614;EN300-187154;2-(1H-pyrrolo[2,3-c]pyridin-3-yl)acetic acid HCl;Z2213893334;2-{1H-pyrrolo[2,3-c]pyridin-3-yl}aceticacidhydrochloride"	176.058577	0.70687	both	enammol	pluskal_enammol_5002_G19_id
SGPAPRPKRANLEF-UHFFFAOYSA-N	SGPAPRPKRANLEF	O=C(O)c1cc(Cl)cc2c1OCC2	O=C(O)c1cc(Cl)cc2c1OCC2	108551-58-2	108551-58-2;5-chloro-2,3-dihydro-1-benzofuran-7-carboxylic acid;5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid;SCHEMBL4387990;DTXSID20553806;SGPAPRPKRANLEF-UHFFFAOYSA-N;AKOS022646043;AT36370;EN300-137228;5-chloro-2,3-dihydrobenzofuran-7-carboxylicacid;Z1262513028	198.008372	1.40127	missing	enammol	pluskal_enammol_5002_G19_id
OMKUPJLWYCTNSQ-UHFFFAOYSA-N	OMKUPJLWYCTNSQ	O=C(O)CC1(n2cccc2)CCCCC1	O=C(O)CC1(n2cccc2)CCCCC1	1343341-85-4	1343341-85-4;[1-(1H-pyrrol-1-yl)cyclohexyl]acetic acid;2-(1-pyrrol-1-ylcyclohexyl)acetic acid;2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetic acid;2-(1-(1H-Pyrrol-1-yl)cyclohexyl)acetic acid;2-(1-(1H-Pyrrol-1-yl)cyclohexyl)aceticacid;BBL033129;MFCD20386918;STL319470;AKOS014027449;SB62831;NS-02270;EN300-186724	207.125929	2.622200000000001	missing	enammol	pluskal_enammol_5002_G19_id
VTVXNZDGWAZTCO-UHFFFAOYSA-N	VTVXNZDGWAZTCO	Nc1nccc2cc(C(=O)O)ccc12	Nc1nccc2cc(C(=O)O)ccc12	1-aminoisoquinoline-6-carboxylic acid	"1-aminoisoquinoline-6-carboxylic acid;685502-48-1;SCHEMBL393250;1-aminoisoquinoline-6-carboxylicacid;MFCD18822556;FT-0707914;EN300-218361;1-aminoisoquinoline-6-carboxylic acid hydrochloride;215453-68-2;""1-aminoisoquinoline-6-carboxylic acid;hydrochloride"";SCHEMBL6439046;UKTWWIFYTHAJSC-UHFFFAOYSA-N;AT23565;EN300-221676;1-aminoisoquinoline-6-carboxylicacidhydrochloride;1-AMINOISOQUINOLINE-6-CARBOXYLIC ACID HCL;(1-amino-6-isoquinolinyl)carboxylic acid hydrochloride"	188.058577	0.6514600000000002	both	enammol	pluskal_enammol_5002_G19_id
BDUMKMDZDPHFJH-UHFFFAOYSA-N	BDUMKMDZDPHFJH	COc1cccc(C2(C(=O)O)CCCC2)c1	COc1cccc(C2(C(=O)O)CCCC2)c1	1-(3-methoxyphenyl)cyclopentanecarboxylic acid	1-(3-methoxyphenyl)cyclopentanecarboxylic acid;43050-39-1;1-(3-methoxyphenyl)cyclopentane-1-carboxylic acid;MFCD11037111;SCHEMBL7467608;AKOS008146587;AB90667;DS-9380;SY190223;1-(3-methoxyphenyl)cyclopentanecarboxylicacid;CS-0217288;FT-0737415;EN300-72889;C75153;Z801751986	220.109944	2.0744800000000003	missing	enammol	pluskal_enammol_5002_G19_id
ODMKEJGCBSYVBQ-UHFFFAOYSA-N	ODMKEJGCBSYVBQ	O=C(O)c1c2cccnn2cc1	O=C(O)c1c2cccnn2cc1	pyrrolo[1,2-b]pyridazine-5-carboxylic acid	pyrrolo[1,2-b]pyridazine-5-carboxylic acid;1367932-51-1;SCHEMBL21816394;pyrrolo[1,2-b]pyridazine-5-carboxylicacid;EN300-263766	162.042927	0.7635799999999998	missing	enammol	pluskal_enammol_5002_G20_id
RTGNGCCXNDWWRO-UHFFFAOYSA-N	RTGNGCCXNDWWRO	Cc1cc(C(=O)O)c2[nH]ncc2c1	Cc1cc(C(=O)O)c2[nH]ncc2c1	5-methyl-1H-indazole-7-carboxylic acid	5-methyl-1H-indazole-7-carboxylic acid;1240527-19-8;SCHEMBL18188363;AKOS026726456;5-methyl-1H-indazole-7-carboxylicacid;SB16364;1h-indazole-7-carboxylic acid,5-methyl-;CS-0252937;EN300-62058;Z979419062	176.058577	1.03168	both	enammol	pluskal_enammol_5002_G20_id
GQIGTTZARNEUHS-UHFFFAOYSA-N	GQIGTTZARNEUHS	CN1C(=O)CC(C(=O)O)C1c1cc(F)c(Cl)cc1	CN1C(=O)CC(C(=O)O)C1c1cc(F)c(Cl)cc1	2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid	2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid;1409431-63-5;AKOS013382190;CS-0224405;EN300-119239;Z1188445111;2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylicacid	271.041149	2.02839	both	enammol	pluskal_enammol_5002_G20_id
CRNOZLNQYAUXRK-UHFFFAOYSA-N	CRNOZLNQYAUXRK	Cc1cc(C)c(CC(N)C(=O)O)c(C)c1	Cc1cc(C)c(CC(N)C(=O)O)c(C)c1	76932-42-8	"76932-42-8;2,4,6-TRIMETHYL-DL-PHENYLALANINE;2-amino-3-(2,4,6-trimethylphenyl)propanoic acid;DL-2,4,6-TRIMETHYLPHENYLALANINE;2-AMINO-3-MESITYLPROPANOIC ACID;2,4,6-trimethylphenylalanine;NSC21955;SCHEMBL287393;CHEBI:90135;BDA93242;MFCD05228014;NSC-21955;AKOS000191820;AB21675;AB33644;AB33645;SY044868;CS-0455686;FT-0770761;FT-0771622;A50321;EN300-219618;2,4,6-trimethylphenylalanine (not stereospecific);A923296;Q27162344;2-amino-3-(2,4,6-trimethylphenyl)propanoic acid hydrochloride;1803561-05-8;""2-amino-3-(2,4,6-trimethylphenyl)propanoic acid;hydrochloride"";EN300-222419;Z2211231166;2-amino-3-(2,4,6-trimethylphenyl)propanoicacidhydrochloride"	207.125929	1.3474199999999998	positive	enammol	pluskal_enammol_5002_G20_id
LJBWVNZAWKEUNP-UHFFFAOYSA-N	LJBWVNZAWKEUNP	O=C(O)c1ccccc1-c1c[nH]nc1	O=C(O)c1ccccc1-c1c[nH]nc1	2-(1H-pyrazol-4-yl)benzoic acid	2-(1H-pyrazol-4-yl)benzoic acid;1215918-49-2;SCHEMBL2397762;2-(1H-pyrazol-4-yl)benzoicacid;AKOS017516104;EN300-257869;Z1255373678	188.058577	1.34017	both	enammol	pluskal_enammol_5002_G20_id
XSGCUQLKTRSCDY-UHFFFAOYSA-N	XSGCUQLKTRSCDY	COc1cc2c(cc1)C(CC(=O)O)CCC2	COc1cc2c(cc1)C(CC(=O)O)CCC2	2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic Acid	2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic Acid;68254-80-8;SCHEMBL1430487;CHEMBL3454299;AKOS009219152;CS-0251389;FT-0728112;EN300-54585;Z352782966;(6-Methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)acetic acid;2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)aceticAcid	220.109944	2.01797	missing	enammol	pluskal_enammol_5002_G20_id
HUPCAJKSCWGASO-UHFFFAOYSA-N	HUPCAJKSCWGASO	O=C(O)CC1OCCc2c1scc2	O=C(O)CC1OCCc2c1scc2	2-{4H,5H,7H-thieno[2,3-c]pyran-7-yl}acetic acid	2-{4H,5H,7H-thieno[2,3-c]pyran-7-yl}acetic acid;1258649-72-7;2-(4h,5h,7h-thieno[2,3-c]pyran-7-yl)acetic acid;2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)acetic acid;AKOS026729982;EN300-69122;2-{4H,5H,7H-thieno[2,3-c]pyran-7-yl}aceticacid;4,7-Dihydro-5H-thieno[2,3-c]pyran-7-ylacetic acid	198.035065	1.72718	missing	enammol	pluskal_enammol_5002_G20_id
ATHWFQXBAUJWOW-UHFFFAOYSA-N	ATHWFQXBAUJWOW	Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1	Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1	1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid	1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;885950-27-6;1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;1-[(4-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;SCHEMBL2368342;ATHWFQXBAUJWOW-UHFFFAOYSA-N;1-(4-Fluorobenzyl)-5-methyl-1,2,3-triazole-4-carboxylic acid;MFCD06797392;STL143195;AKOS005072917;CS-0237245;EN300-180745;H-32004;Z931073884;1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid;1-(4-fluorobenzyl)-5-methyl-1,2,3-triazole-4-carboxylic acid, AldrichCPR	235.075705	1.30799	positive	enammol	pluskal_enammol_5002_G20_id
KKSGNJMNLUYXQP-UHFFFAOYSA-N	KKSGNJMNLUYXQP	Cc1nsc(NC2CC2)c1C(=O)O	Cc1nsc(NC2CC2)c1C(=O)O	5-(cyclopropylamino)-3-methyl-1,2-thiazole-4-carboxylic acid	5-(cyclopropylamino)-3-methyl-1,2-thiazole-4-carboxylic acid;926271-61-6;SCHEMBL3584391;BMB27161;AKOS000124035;CS-0239700;EN300-217968;Z363992904;5-(cyclopropylamino)-3-methyl-1,2-thiazole-4-carboxylicacid	198.046299	1.23399	both	enammol	pluskal_enammol_5002_G21_id
FWVXPXNXHKTHMP-UHFFFAOYSA-N	FWVXPXNXHKTHMP	Cc1c2cc(C(=O)O)ccn2cn1	Cc1c2cc(C(=O)O)ccn2cn1	1-methylimidazo[1,5-a]pyridine-7-carboxylic acid	1-methylimidazo[1,5-a]pyridine-7-carboxylic acid;1378811-63-2;AKOS023410608;EN300-222440;1-methylimidazo[1,5-a]pyridine-7-carboxylicacid;Z1255386082	176.058577	1.0172899999999998	both	enammol	pluskal_enammol_5002_G21_id
GJTUCHXNPLAZDW-UHFFFAOYSA-N	GJTUCHXNPLAZDW	Cc1ccccc1C1(C(=O)O)CCOCC1	Cc1ccccc1C1(C(=O)O)CCOCC1	4-o-Tolyl-tetrahydro-pyran-4-carboxylic acid	4-o-Tolyl-tetrahydro-pyran-4-carboxylic acid;3648-77-9;4-(2-methylphenyl)oxane-4-carboxylic acid;4-(o-Tolyl)tetrahydro-2H-pyran-4-carboxylic acid;DTXSID40594438;AKOS000506093;BB 0260629;CS-0251398;FT-0677991;EN300-54625;4-o-tolyltetrahydro-2H-pyran-4-carboxylic acid;4-(o-Tolyl)tetrahydro-2H-pyran-4-carboxylicacid;4-(2-Methylphenyl)-tetrahydropyran-4-carboxylic acid;Z361883514;4-o-Tolyl-tetrahydro-pyran-4-carboxylic acid, AldrichCPR	220.109944	2.0184	negative	enammol	pluskal_enammol_5002_G21_id
VAQUJLYRUQNSEV-UHFFFAOYSA-N	VAQUJLYRUQNSEV	O=C(O)c1c[nH]c2cccnc12	O=C(O)c1c[nH]c2cccnc12	860496-20-4	"860496-20-4;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid;4-Azaindole-3-carboxylic acid;1H-Pyrrolo[3,2-b]pyridine-3-carboxylicacid;MFCD11559014;1H-pyrrolo [3,2-b] pyridine-3-carboxylic acid;4-Azaindole-3-carboxylicacid;4-Azaindole3-carboxylic acid;SCHEMBL2816680;DTXSID80595944;VAQUJLYRUQNSEV-UHFFFAOYSA-N;AMY24493;CL3445;AKOS006228500;CS-W019708;FS-3476;PB20605;AC-23315;SY098609;FT-0648735;EN300-184296;A841539;J-504779;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid hydrochloride;860363-17-3;""1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid;hydrochloride"";SCHEMBL2040536;1H-Pyrrolo[3,2-b]pyridine-3-carboxylicacidhydrochloride;DTXSID00736695;AKOS016001574;AB92521;CS-0183247;EN300-188521;A863338;Z1945708062;1H-Pyrrolo[3,2-b]pyridine-3-carboxylic acid--hydrogen chloride (1/1)"	162.042927	0.7779699999999998	both	enammol	pluskal_enammol_5002_G21_id
AHOQVWZLSOACNB-UHFFFAOYSA-N	AHOQVWZLSOACNB	O=C(O)c1c2nc(C3CC3)cc(C(F)(F)F)n2nc1	O=C(O)c1c2nc(C3CC3)cc(C(F)(F)F)n2nc1	5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid	5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;861408-98-2;MFCD04967177;BBL039745;STK349258;AKOS000305882;CS-0240535;EN300-228909;Z2106590119;5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylicacid	271.056861	1.94536	positive	enammol	pluskal_enammol_5002_G21_id
SHPQOEGKCZGHBN-UHFFFAOYSA-N	SHPQOEGKCZGHBN	CCc1nc(C(=O)O)nn1-c1ccccc1F	CCc1nc(C(=O)O)nn1-c1ccccc1F	5-ethyl-1-(2-fluorophenyl)-1H-1,2,4-triazole-3-carboxylic acid	5-ethyl-1-(2-fluorophenyl)-1H-1,2,4-triazole-3-carboxylic acid;1154370-83-8;5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;SCHEMBL21819501;AKOS009844488;CCG-320276;CS-0263338;EN300-86296;Z445140328;5-ethyl-1-(2-fluorophenyl)-1H-1,2,4-triazole-3-carboxylicacid	235.075705	1.36757	positive	enammol	pluskal_enammol_5002_G21_id
LAWUBNJMRGMNQD-UHFFFAOYSA-N	LAWUBNJMRGMNQD	O=C(O)c1nn(-c2ccccc2)cc1	O=C(O)c1nn(-c2ccccc2)cc1	1-phenyl-1H-pyrazole-3-carboxylic acid	1-phenyl-1H-pyrazole-3-carboxylic acid;4747-46-0;1-phenylpyrazole-3-carboxylic acid;MFCD09991934;1H-Pyrazole-3-carboxylic acid, 1-phenyl-;1-phenyl-1H-pyrazole-3-carboxylicacid;1-phenylpyrazolecarboxylic;SCHEMBL1063920;DTXSID50494814;LAWUBNJMRGMNQD-UHFFFAOYSA-N;AKOS009260948;SB12168;2-phenyl-2H-pyrazol-5ylcarboxylic acid;BS-13962;SY172424;AM20040532;FT-0689743;EN300-36385;F13285;A902296;J-505061;F8881-5299;Z362757540	188.058577	1.32578	positive	enammol	pluskal_enammol_5002_G21_id
NOSMZQCJSBUIMM-UHFFFAOYSA-N	NOSMZQCJSBUIMM	O=C(O)c1cc(=O)c2c(cc(F)cc2)o1	O=C(O)c1cc(=O)c2c(cc(F)cc2)o1	7-Fluoro-4-oxo-4H-chromene-2-carboxylic acid	7-Fluoro-4-oxo-4H-chromene-2-carboxylic acid;128942-39-2;7-FLUORO-4-OXOCHROMENE-2-CARBOXYLIC ACID;MFCD11877866;4H-1-Benzopyran-2-carboxylic acid, 7-fluoro-4-oxo-;7-Fluorochromone-2-carboxylic acid;SCHEMBL5564116;DTXSID00561727;AKOS016846026;MB10449;DS-11924;SY110678;CS-0155729;C72176;EN300-100682;7-fluoro-4-oxo-4h-1-benzopyran-2-carboxylic acid;trans-4-Ethoxy-trans-4-propyl-[1,1-bicyclohexyl];Z1340419291	208.017187	2.04706	negative	enammol	pluskal_enammol_5002_G21_id
IAXRYEXXAPLEGT-UHFFFAOYSA-N	IAXRYEXXAPLEGT	O=C(O)c1cccc2nccn12	O=C(O)c1cccc2nccn12	Imidazo[1,2-a]pyridine-5-carboxylic acid	"Imidazo[1,2-a]pyridine-5-carboxylic acid;479028-72-3;Imidazo[1,2-a]pyridine-5-carboxylic acid (9CI);MFCD09834780;SCHEMBL21816218;DTXSID70597114;AMY20826;AKOS005132992;PB29683;AS-40188;SY022487;Imidazo[1,2-a]pyridine-5-carboxylic?acid;CS-0036405;FT-0645536;EN300-109954;A850511;H-IMIDAZO[1,2-A]PYRIDINE-5-CARBOXYLIC ACID;J-521499;""H-imidazo[1,2-a]pyridine-5-carboxylic acid;Imidazo[1,2-a]pyridine-5-carboxylic Acid"";imidazo[1,2-a]pyridine-5-carboxylic acid hydrochloride;1198283-55-4;Imidazo[1,2-a]pyridine-5-carboxylic acid, HCl;Imidazo[1,2-a]pyridine-5-carboxylic acid HCl;""imidazo[1,2-a]pyridine-5-carboxylic acid;hydrochloride"";Imidazo[1,2-a]pyridine-5-carboxylic acid, hydrochloride (1:1);Imidazo[1,2-a]pyridine-5-carboxylicacidhydrochloride;SCHEMBL9089313;DTXSID10718240;YXB28355;MFCD09954931;AKOS015892426;SB10168;AS-71125;CS-0155637;FT-0714336;C71669;EN300-112953;F8880-0265;Z1463349721;Imidazo[1,2-a]pyridine-5-carboxylic acid hydrochloride, AldrichCPR;Imidazo[1,2-a]pyridine-5-carboxylic acid--hydrogen chloride (1/1)"	162.042927	0.7635799999999999	both	enammol	pluskal_enammol_5002_G22_id
XCCVFGPARFAYGC-UHFFFAOYSA-N	XCCVFGPARFAYGC	Cc1cc2nccnc2cc1C(=O)O	Cc1cc2nccnc2cc1C(=O)O	7-Methylquinoxaline-6-carboxylic acid	7-Methylquinoxaline-6-carboxylic acid;10351-82-3;SCHEMBL21818543;DTXSID90777597;7-Methylquinoxaline-6-carboxylicacid;AKOS030558852;EN300-1644638;Z1262531150	188.058577	1.09858	both	enammol	pluskal_enammol_5002_G22_id
PGXPRWZRCZPWJX-UHFFFAOYSA-N	PGXPRWZRCZPWJX	O=C(O)c1nn2c(C(F)(F)F)cc(C3CC3)nc2c1	O=C(O)c1nn2c(C(F)(F)F)cc(C3CC3)nc2c1	436088-48-1	436088-48-1;5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;5-cyclopropyl-7-trifluoromethyl-pyrazolo[1,5-a]-pyrimidine-2-carboxylic acid;MFCD03044652;PGXPRWZRCZPWJX-UHFFFAOYSA-N;TimTec1_006180;MLS000120647;CHEMBL1540788;DTXSID80357140;HMS1551I20;HMS2249J15;BBL039740;STK349253;5-Cyclopropyl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;AKOS000301039;AT24104;BS-37945;SMR000097492;BB 0262838;CS-0215230;EN300-228902;AK-968/41171677;Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 5-cyclopropyl-7-trifluoromethyl-	271.056861	1.94536	positive	enammol	pluskal_enammol_5002_G22_id
HQDKLCORJIEXRD-UHFFFAOYSA-N	HQDKLCORJIEXRD	O=C(O)c1cc(NC(=O)C2CCCO2)ccc1	O=C(O)c1cc(NC(=O)C2CCCO2)ccc1	669704-13-6	669704-13-6;3-[(tetrahydrofuran-2-ylcarbonyl)amino]benzoic acid;3-[(tetrahydro-2-furanylcarbonyl)amino]benzoic acid;3-(Tetrahydrofuran-2-carboxamido)benzoic acid;3-(oxolane-2-carbonylamino)benzoic acid;3-(oxolane-2-amido)benzoic acid;MLS000531570;CHEMBL1403984;DTXSID60388058;HMS1601I07;HMS2464A04;MFCD04091206;STK277099;AKOS000139171;AKOS016885007;BS-36246;SMR000136568;3-(Tetrahydrofuran-2-carboxamido)benzoicacid;CS-0244916;EN300-29665;SR-01000297223;SR-01000297223-1;Z85877849	235.084458	1.0669799999999998	both	enammol	pluskal_enammol_5002_G22_id
NQWYPNHFJRHOKO-UHFFFAOYSA-N	NQWYPNHFJRHOKO	O=C(O)CNc1nc2ccccc2s1	O=C(O)CNc1nc2ccccc2s1	91192-36-8	91192-36-8;2-(1,3-benzothiazol-2-ylamino)acetic acid;N-1,3-benzothiazol-2-ylglycine;2-[(1,3-benzothiazol-2-yl)amino]acetic acid;N-2-Benzothiazolylglycine;CBKinase1_000198;CBKinase1_012598;Oprea1_043611;CBDivE_008162;SCHEMBL6640386;DTXSID90332605;MFCD00463455;STK365304;AKOS000176751;AKOS003627317;2-(Benzo[d]thiazol-2-ylamino)aceticacid;2-(Benzo[d]thiazol-2-ylamino)acetic acid;(BENZOTHIAZOL-2-YLAMINO)-ACETIC ACID;CS-0249700;EN300-44900;SR-01000195566;SR-01000195566-1;Z94802845	208.030648	0.98377	both	enammol	pluskal_enammol_5002_G22_id
DMOJFERUHBBKLX-NKWVEPMBSA-N	DMOJFERUHBBKLX	O=C(O)C1CC1c1c(F)c(F)ccc1	O=C(O)[C@@H]1C[C@H]1c1c(F)c(F)ccc1	1955548-02-3	1955548-02-3;(1R,2R)-2-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid;rac-(1R,2R)-2-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid, trans;Rel-(1R,2R)-2-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid;starbld0037691;AKOS034813949;EN300-86339;Z2327124586;rac-(1R,2R)-2-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid	198.049236	2.09819	negative	enammol	pluskal_enammol_5002_G22_id
RJVZEPWRJJBXLH-UHFFFAOYSA-N	RJVZEPWRJJBXLH	O=C(O)CC1CCc2ccccc21	O=C(O)CC1CCc2ccccc21	38425-65-9	38425-65-9;2-(2,3-dihydro-1H-inden-1-yl)acetic acid;1-Indanylacetic acid;1-Indanacetic acid;2,3-dihydro-1H-inden-1-ylacetic acid;1H-Indene-1-acetic acid, 2,3-dihydro-;1H-INDENE-1-ACETIC ACID,2,3-DIHYDRO-;2,3-Dihydro-1H-indene-1-acetic acid;indanylacetic acid;2-indanyl acetic acid;2-indanyl-acetic acid;1H-INDENE-1-ACETICACID,2,3-DIHYDRO-;NCIOpen2_000886;SCHEMBL1470461;RJVZEPWRJJBXLH-UHFFFAOYSA-N;DTXSID901315283;NSC76658;MFCD00156939;NSC 76658;NSC-76658;AKOS009219334;FS-4771;2-(2,3-dihydro-1H-inden-1-yl)aceticacid;FT-0691380;EN300-78985;2,3-Dihydro-1H-indene-1-acetic acid, AldrichCPR;F8880-0552;Z352782144	176.08373	2.08168	missing	enammol	pluskal_enammol_5002_G22_id
UEYWRVYUSMTFLH-UHFFFAOYSA-N	UEYWRVYUSMTFLH	O=C(O)CC1(c2ccccc2)CCOCC1	O=C(O)CC1(c2ccccc2)CCOCC1	80813-10-1	80813-10-1;2-(4-Phenyl-tetrahydro-2H-pyran-4-yl)acetic acid;2-(4-Phenyltetrahydro-2H-pyran-4-yl)acetic acid;2-(4-phenyloxan-4-yl)acetic acid;SCHEMBL15577224;AKOS022306944;KS-8213;CS-0455959;2-(4-Phenyltetrahydro-2H-pyran-4-yl)aceticacid;EN300-1699319;Z2044806623	220.109944	2.15479	missing	enammol	pluskal_enammol_5002_G22_id
PXVNKPIQJZZEMO-UHFFFAOYSA-N	PXVNKPIQJZZEMO	CC(C)(Oc1ccc(F)cc1)C(=O)O	CC(C)(Oc1ccc(F)cc1)C(=O)O	2-(4-fluorophenoxy)-2-methylpropanoic acid	2-(4-fluorophenoxy)-2-methylpropanoic acid;587-11-1;Fluorofibric acid;2-(4-Fluoro-phenoxy)-2-methyl-propionic acid;2-(4-Fluorophenoxy)-2-methylpropionic acid;MFCD00093187;Propanoic acid, 2-(4-fluorophenoxy)-2-methyl-;4-Fluorophenoxy-2-methylpropanoic acid;SCHEMBL3158911;DTXSID00207395;PXVNKPIQJZZEMO-UHFFFAOYSA-N;BBL014135;STK319515;AKOS000104070;VS-04198;BB 0217650;CS-0223336;FT-0678029;2-(4-Fluorophenoxy)-2-methyl-propanoic acid;EN300-11485;Z57047005	198.069222	1.60529	negative	enammol	pluskal_enammol_5002_H3_id
FSVMTMFHLLEQAS-UHFFFAOYSA-N	FSVMTMFHLLEQAS	O=C(O)c1cncn1-c1ccccc1	O=C(O)c1cncn1-c1ccccc1	1-phenyl-1H-imidazole-5-carboxylic acid	1-phenyl-1H-imidazole-5-carboxylic acid;135417-65-1;3-phenylimidazole-4-carboxylic Acid;MFCD06655358;1H-Imidazole-5-carboxylic acid, 1-phenyl-;SCHEMBL3292428;FSVMTMFHLLEQAS-UHFFFAOYSA-N;AMY31382;AKOS008987526;1-phenyl-1H-imidazole-5-carboxylicacid;1-phenyl-1H-imidazol-5-ylcarboxylic acid;3-Phenyl-3H-imidazole-4-carboxylic acid;BS-13910;SY072277;CS-0156118;EN300-12580;F11123;Z85935414	188.058577	1.32578	positive	enammol	pluskal_enammol_5002_H3_id
ADLXIHFVNXZHCX-UHFFFAOYSA-N	ADLXIHFVNXZHCX	O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1	O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1	1305711-86-7	1305711-86-7;1-(3-chloropyridin-2-yl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1-(3-chloro-2-pyridinyl)-5-(difluoromethyl)-;1-(3-chloropyridin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylic acid;AKOS025149128;EN300-72515;Z1148267343;1-(3-chloropyridin-2-yl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylicacid	273.011661	2.25707	both	enammol	pluskal_enammol_5002_H3_id
BEBFQDDKTUAVDH-UHFFFAOYSA-N	BEBFQDDKTUAVDH	COc1cc(OC)c2cc(C(=O)O)n(C)c2c1	COc1cc(OC)c2cc(C(=O)O)n(C)c2c1	4,6-Dimethoxy-1-methyl-1H-indole-2-carboxylic acid	4,6-Dimethoxy-1-methyl-1H-indole-2-carboxylic acid;319906-50-8;4,6-dimethoxy-1-methylindole-2-carboxylic acid;MFCD03848062;SCHEMBL6221773;BBL012482;STK262441;AKOS000302738;NS-03156;EN300-186613;SR-01000368601;4,6-Dimethoxy-1-methyl-1H-indole-2-carboxylicacid;SR-01000368601-1	235.084458	0.4857499999999998	positive	enammol	pluskal_enammol_5002_H3_id
VVQNAFBGAWCMLU-UHFFFAOYSA-N	VVQNAFBGAWCMLU	O=C(O)c1c2nc[nH]c2ccc1	O=C(O)c1c2nc[nH]c2ccc1	46006-36-4	"46006-36-4;1H-benzimidazole-4-carboxylic acid;1H-benzoimidazole-4-carboxylic Acid;1H-Benzimidazole-7-carboxylic acid;benzimidazole-4-carboxylic acid;1H-BENZO[D]IMIDAZOLE-4-CARBOXYLIC ACID;1H-benzo[d]imidazole-7-carboxylic acid;1H-1,3-benzodiazole-4-carboxylic acid;MFCD01823426;1H-1,3-Benzimidazole-4-carboxylic acid;SCHEMBL453513;7-benzimidazolylcarboxylic acid;benzimidazole-7-carboxilic acid;benzimidazole-7-carboxylic acid;CHEMBL130482;DTXSID90378068;1H-Benzimidazole-7-carboxylicacid;BCP32363;CS-D0827;1,3-Benzodiazole-4-carboxylic acid;1,3-benzimidazole-4-carboxylic acid;STK691822;AKOS005152023;AKOS015919473;FS-2575;NCGC00342859-01;AC-25570;SY019421;1H-Benzimidazole-4-carboxylic acid, 97%;A7202;AM20040518;BB 0253713;FT-0647855;EN300-114001;AB01334554-02;W-202814;F8880-4943;Z1079087298;""Benzimidazole-4-carboxylicacid;4-Benzimidazolecarboxylic acid"""	162.042927	0.77797	both	enammol	pluskal_enammol_5002_H3_id
MYNNRYMYQAYKIY-UHFFFAOYSA-N	MYNNRYMYQAYKIY	O=C(O)c1c(C2CC2)nc2sccn12	O=C(O)c1c(C2CC2)nc2sccn12	6-cyclopropylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid	6-cyclopropylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1423032-30-7;AKOS019286279;CS-0223194;EN300-114299;Z1470552103;6-cyclopropylimidazo[2,1-b][1,3]thiazole-5-carboxylicacid	208.030648	1.64777	both	enammol	pluskal_enammol_5002_H3_id
SMIUTUKGLHUEFW-NEPJUHHUSA-N	SMIUTUKGLHUEFW	Cc1ccc(C2OCCCC2C(=O)O)cc1	Cc1ccc([C@@H]2OCCC[C@H]2C(=O)O)cc1	1909294-21-8	1909294-21-8;(2R,3R)-2-(4-methylphenyl)oxane-3-carboxylic acid;rac-(2r,3r)-2-(4-methylphenyl)oxane-3-carboxylic acid;AKOS034813956;EN300-253717;Z2301432484	220.109944	2.4379	missing	enammol	pluskal_enammol_5002_H3_id
MNCZBOKUHKAUHT-UHFFFAOYSA-N	MNCZBOKUHKAUHT	Cc1ccccc1C1(C(=O)O)CC1	Cc1ccccc1C1(C(=O)O)CC1	1-(2-methylphenyl)cyclopropanecarboxylic acid	1-(2-methylphenyl)cyclopropanecarboxylic acid;886366-10-5;1-(2-methylphenyl)cyclopropane-1-carboxylic acid;SCHEMBL4589388;AC7104;MFCD07374437;STL433082;AKOS000112910;AB39462;SY181769;1-(2-methylphenyl)cyclopropanecarboxylicacid;CS-0089010;EN300-61030;A917335;Z361883512	176.08373	2.0018	positive	enammol	pluskal_enammol_5002_H3_id
RUVWKLPXGCGYOR-UHFFFAOYSA-N	RUVWKLPXGCGYOR	Cc1cc(C2(C(=O)O)CC2)ccc1	Cc1cc(C2(C(=O)O)CC2)ccc1	886366-16-1	886366-16-1;1-(3-Methylphenyl)cyclopropanecarboxylic acid;1-(3-methylphenyl)cyclopropane-1-carboxylic acid;1-(m-Tolyl)cyclopropanecarboxylic acid;1-m-Tolyl-cyclopropanecarboxylic acid;1-M-TOLYLCYCLOPROPANECARBOXYLIC ACID;SCHEMBL1561226;DTXSID101254629;1-(m-Tolyl)cyclopropanecarboxylicacid;AKOS000125553;AB39484;BB 0218090;CS-0088464;FT-0737071;EN300-53537;F79167;Z363997682	176.08373	2.0018	missing	enammol	pluskal_enammol_5002_H4_id
AKDWVSRIPFDSCD-UHFFFAOYSA-N	AKDWVSRIPFDSCD	O=C(O)c1ccc(-c2cnc[nH]2)cc1	O=C(O)c1ccc(-c2cnc[nH]2)cc1	4-(1H-Imidazol-4-yl)benzoic Acid	4-(1H-Imidazol-4-yl)benzoic Acid;13569-97-6;4-(1H-Imidazol-5-yl)benzoic acid;4-(1H-IMIDAZOL-4-YL)BENZOICACID;Benzoic acid,4-(1H-imidazol-5-yl)-;SCHEMBL1502364;DTXSID60595169;AKDWVSRIPFDSCD-UHFFFAOYSA-N;AMY40755;MFCD08056298;AKOS015900034;AT34868;PS-5709;CS-0205460;FT-0763155;EN300-73533;A23384;4-(1H-Imidazol-4-yl)benzoic acid 13569-97-6;Z1160901524	188.058577	1.34017	both	enammol	pluskal_enammol_5002_H4_id
JUDANXSOGJLMJU-UHFFFAOYSA-N	JUDANXSOGJLMJU	O=C(O)c1cn2cncc2cc1	O=C(O)c1cn2cncc2cc1	Imidazo[1,5-a]pyridine-6-carboxylic acid	Imidazo[1,5-a]pyridine-6-carboxylic acid;256935-76-9;MFCD11042992;Imidazo[1,5-a]pyridine-6-carboxylic acid (9CI);SCHEMBL1931436;DTXSID70626519;JUDANXSOGJLMJU-UHFFFAOYSA-N;AKOS006306560;CS-W005633;FS-3237;PB47694;SY029881;FT-0645539;EN300-111397;A877502;J-521512;Z1198306508	162.042927	0.7635799999999998	both	enammol	pluskal_enammol_5002_H4_id
FULCUBMRLWQRSA-UHFFFAOYSA-N	FULCUBMRLWQRSA	CN1CCN(c2cccc(C(=O)O)n2)CC1=O	CN1CCN(c2cccc(C(=O)O)n2)CC1=O	6-(4-methyl-3-oxopiperazin-1-yl)pyridine-2-carboxylic acid	6-(4-methyl-3-oxopiperazin-1-yl)pyridine-2-carboxylic acid;1378724-53-8;AKOS014020749;EN300-268070;6-(4-methyl-3-oxopiperazin-1-yl)pyridine-2-carboxylicacid	235.095691	-0.3771200000000003	positive	enammol	pluskal_enammol_5002_H4_id
MMRFYVHZNFNROR-UHFFFAOYSA-N	MMRFYVHZNFNROR	O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F	O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F	1007962-28-8	1007962-28-8;((2-fluorophenyl)sulfonyl)proline;1-(2-fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid;1-(2-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid;1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic Acid;AKOS000117177;AKOS017264105;EN300-04677;SR-01000039475;SR-01000039475-1;Z45681527;1-(2-fluorobenzenesulfonyl)pyrrolidine-2-carboxylicacid;1-(2-fluorophenylsulfonyl)pyrrolidine-2-carboxylic acid;F9995-0612	273.047107	0.9553899999999996	both	enammol	pluskal_enammol_5002_H4_id
BGORWWYTHPSHCC-UHFFFAOYSA-N	BGORWWYTHPSHCC	O=C(O)C(c1ccccc1)N1CCNCC1	O=C(O)C(c1ccccc1)N1CCNCC1	2-phenyl-2-(piperazin-1-yl)acetic acid	2-phenyl-2-(piperazin-1-yl)acetic acid;328269-46-1;2-phenyl-2-piperazin-1-ylacetic acid;SCHEMBL7582208;phenylpiperazin-1-yl-acetic acid;AKOS010230328;2-phenyl-2-(piperazin-1-yl)aceticacid;CS-0233476;EN300-133814;Z727827290	220.121178	0.6627899999999998	positive	enammol	pluskal_enammol_5002_H4_id
GOHHCEGCQPODCB-UHFFFAOYSA-N	GOHHCEGCQPODCB	Cc1nn(C)c(C(F)(F)F)c1C(=O)O	Cc1nn(C)c(C(F)(F)F)c1C(=O)O	1,3-dimethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1,3-dimethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;926913-59-9;1,3-DIMETHYL-5-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXYLIC ACID;SCHEMBL4203158;BMB91359;AKOS023114428;CS-0263926;EN300-90905;1,3-dimethyl-5-trifluoromethylpyrazole-4-carboxylic Acid;Z1259400299;1,3-dimethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	208.045962	1.28139	missing	enammol	pluskal_enammol_5002_H4_id
LPCRNNCUHGCOQM-UHFFFAOYSA-N	LPCRNNCUHGCOQM	CC(C(=O)O)n1nnnc1C(C)(C)C	CC(C(=O)O)n1nnnc1C(C)(C)C	2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid	2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid;1432681-43-0;2-(5-tert-butyltetrazol-1-yl)propanoic acid;AKOS015383050;EN300-125784;2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)propanoicacid	198.111676	0.5614899999999998	both	enammol	pluskal_enammol_5002_H4_id
LRAWSGKSYHZRJU-UHFFFAOYSA-N	LRAWSGKSYHZRJU	O=C(O)C1CCOCC12CCCCC2	O=C(O)C1CCOCC12CCCCC2	2-Oxaspiro[5.5]undecane-5-carboxylic acid	2-Oxaspiro[5.5]undecane-5-carboxylic acid;1483396-56-0;EN300-6478619;Z2732759424	198.125594	2.058	missing	enammol	pluskal_enammol_5002_H5_id
OPDQXUZZPJEEHW-UHFFFAOYSA-N	OPDQXUZZPJEEHW	CC1CCCN(c2nccc(C(=O)O)c2)C1	CC1CCCN(c2nccc(C(=O)O)c2)C1	883544-59-0	883544-59-0;2-(3-methylpiperidin-1-yl)pyridine-4-carboxylic acid;2-(3-METHYLPIPERIDIN-1-YL)-ISONICOTINIC ACID;2-(3-Methylpiperidin-1-yl)isonicotinic acid;3-Methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4'-carboxylic acid;SCHEMBL3742386;DTXSID50424651;MFCD04115215;AKOS000214549;AKOS022475120;AB19709;2-(3-Methylpiperidin-1-yl)isonicotinicacid;CS-0239743;FT-0768326;EN300-218379;Z227822930	220.121178	1.58078	both	enammol	pluskal_enammol_5002_H5_id
ZROILLPDIUNLSE-UHFFFAOYSA-N	ZROILLPDIUNLSE	O=C(O)c1cn(-c2ccccc2)nc1	O=C(O)c1cn(-c2ccccc2)nc1	1-Phenyl-1H-pyrazole-4-carboxylic acid	1-Phenyl-1H-pyrazole-4-carboxylic acid;1134-50-5;1-Phenylpyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1-phenyl-;Pyrazole-4-carboxylic acid, 1-phenyl-;MFCD00514518;BRN 0139486;Pyrazole, 1;ZZA;1-Phenyl-1H-pyrazole-4-carboxylicacid;SCHEMBL70281;5-25-04-00056 (Beilstein Handbook Reference);1-phenylpyrazole-4-carboxylic;CHEMBL406105;BDBM21615;DTXSID20150399;HMS1741L17;HMS3604M12;BBL012453;STK414996;AKOS000206849;AB06399;CS-W019242;DB08790;FS-3391;PD004528;SY078838;1-Phenyl-1H-pyrazole-4-carboxylic acid #;AM20020222;BB 0219785;FT-0649573;EN300-14398;W-204816;Q27097971;Z99601182	188.058577	1.32578	positive	enammol	pluskal_enammol_5002_H5_id
CKZJJQRWWKDAHA-UHFFFAOYSA-N	CKZJJQRWWKDAHA	O=C(O)C1(c2cc(C(F)(F)F)ccc2)CCOCC1	O=C(O)C1(c2cc(C(F)(F)F)ccc2)CCOCC1	4-[3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid	4-[3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1035261-84-7;4-(3-(Trifluoromethyl)phenyl)tetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL1626570;CKZJJQRWWKDAHA-UHFFFAOYSA-N;DTXSID701161632;AKOS005201176;KS-7269;CS-0440072;EN300-53748;Z361883670;4-(3-(Trifluoromethyl)phenyl)tetrahydro-2H-pyran-4-carboxylicacid;Tetrahydro-4-[3-(trifluoromethyl)phenyl]-2H-pyran-4-carboxylic acid	274.081679	2.7287800000000013	negative	enammol	pluskal_enammol_5002_H5_id
LDJMQIKMKHNGDB-UHFFFAOYSA-N	LDJMQIKMKHNGDB	O=C(O)c1ccc2cc[nH]c2n1	O=C(O)c1ccc2cc[nH]c2n1	1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid	1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid;898746-35-5;7-Azaindole-6-carboxylic acid;1H-Pyrrolo[2,3-b]pyridine-6-carboxylicacid;MFCD08272223;SCHEMBL1855794;AMY9970;DTXSID30646551;LDJMQIKMKHNGDB-UHFFFAOYSA-N;AKOS006286248;GS-6185;PB10537;SY013959;CS-0044128;FT-0684729;EN300-128008;A843358;J-504770;Z1198176780	162.042927	0.7779699999999998	positive	enammol	pluskal_enammol_5002_H5_id
KYAKCEFHQBQOIA-UHFFFAOYSA-N	KYAKCEFHQBQOIA	O=C(O)c1ccc(CN2CCC(O)CC2)cc1	O=C(O)c1ccc(CN2CCC(O)CC2)cc1	4-[(4-hydroxypiperidin-1-yl)methyl]benzoic acid	4-[(4-hydroxypiperidin-1-yl)methyl]benzoic acid;1040346-47-1;SCHEMBL2273759;AKOS008077798;EN300-49988;4-[(4-hydroxypiperidin-1-yl)methyl]benzoicacid;Z197265206;4-[(4-hydroxypiperidin-1-yl)methyl]benzoic acid, AldrichCPR	235.120843	1.23208	missing	enammol	pluskal_enammol_5002_H5_id
JLTWVSDENGCCEJ-VHSXEESVSA-N	JLTWVSDENGCCEJ	Cc1ccccc1C1CC1C(=O)O	Cc1ccccc1[C@@H]1C[C@H]1C(=O)O	705250-88-0	705250-88-0;(1R,2R)-2-o-tolylcyclopropanecarboxylic acid;(1R,2R)-2-(o-tolyl)cyclopropanecarboxylic acid;(1R,2R)-2-(2-Methylphenyl)cyclopropane-1-carboxylic acid;(1R,2R)-2-(o-Tolyl)cyclopropane-1-carboxylic acid;1821802-95-2;trans-2-(o-Tolyl)cyclopropanecarboxylic Acid;starbld0015445;SCHEMBL14892502;DTXSID50653424;AC7993;AC8631;AKOS017343929;A9298;EN300-302118;rel-(1R,2R)-2-(o-Tolyl)cyclopropane-1-carboxylic acid;Z2306910181;rac-(1R,2R)-2-(2-methylphenyl)cyclopropane-1-carboxylic acid	176.08373	2.0737	missing	enammol	pluskal_enammol_5002_H5_id
BJLMBVOXZSMLJE-UHFFFAOYSA-N	BJLMBVOXZSMLJE	CCn1nc(C(=O)O)cc1C(F)(F)F	CCn1nc(C(=O)O)cc1C(F)(F)F	1-ethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid	1-ethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid;1004643-70-2;1-ethyl-5-(trifluoromethyl)pyrazole-3-carboxylic Acid;MFCD04970207;1H-Pyrazole-3-carboxylic acid, 1-ethyl-5-(trifluoromethyl)-;SCHEMBL10203515;BJLMBVOXZSMLJE-UHFFFAOYSA-N;DTXSID501194976;1-ETHYL-5-TRIFLUOROMETHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;BBL038759;STK312511;AKOS000310506;FS-1848;CS-0034155;EN300-83729;Z1245633784;1-ethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylicacid	208.045962	1.51058	missing	enammol	pluskal_enammol_5002_H5_id
ZLGAIZATGMSSMM-UHFFFAOYSA-N	ZLGAIZATGMSSMM	O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1	O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1	1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid	1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid;874772-68-6;AKOS000147430;AKOS016903603;CS-0248657;EN300-40872;Z275027034;1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylicacid	274.092912	1.9660800000000005	positive	enammol	pluskal_enammol_5002_H6_id
FLUPBSHHXAQWEP-UHFFFAOYSA-N	FLUPBSHHXAQWEP	O=C(O)Cc1c(Cl)cncc1F	O=C(O)Cc1c(Cl)cncc1F	2-(3-chloro-5-fluoropyridin-4-yl)acetic acid	2-(3-chloro-5-fluoropyridin-4-yl)acetic acid;1227499-71-9;AKOS026728886;CS-0232162;2-(3-chloro-5-fluoropyridin-4-yl)aceticacid;EN300-126451;Z1255367200	188.999284	1.44649	missing	enammol	pluskal_enammol_5002_H6_id
PYBNWSBTADSMIW-UHFFFAOYSA-N	PYBNWSBTADSMIW	O=C(O)C(c1ccccc1)C1CC1	O=C(O)C(c1ccccc1)C1CC1	2-cyclopropyl-2-phenylacetic acid	2-cyclopropyl-2-phenylacetic acid;5689-18-9;SCHEMBL66920;2-cyclopropyl-2-phenylaceticacid;PYBNWSBTADSMIW-UHFFFAOYSA-N;MFCD10568714;AKOS006303850;CS-0225125;EN300-122844;Z1198275321	176.08373	2.21009	missing	enammol	pluskal_enammol_5002_H6_id
YTEJLAUMPOIDJV-UHFFFAOYSA-N	YTEJLAUMPOIDJV	CC1CCCCN1c1nccc(C(=O)O)c1	CC1CCCCN1c1nccc(C(=O)O)c1	1019127-10-6	1019127-10-6;2-(2-METHYL-1-PIPERIDINYL)ISONICOTINIC ACID;2-(2-methylpiperidin-1-yl)pyridine-4-carboxylic acid;2-(2-Methylpiperidin-1-yl)isonicotinic acid;AKOS000213603;AKOS022182984;2-(2-Methylpiperidin-1-yl)isonicotinicacid;EN300-62174;2-(2-Methyl-1-piperidinyl)isonicotinic acid, AldrichCPR;Z227823204	220.121178	1.72328	both	enammol	pluskal_enammol_5002_H6_id
ZRJYUDXJXUVNFC-UHFFFAOYSA-N	ZRJYUDXJXUVNFC	CCn1ncc(C(=O)O)c1C(F)(F)F	CCn1ncc(C(=O)O)c1C(F)(F)F	1-ethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-ethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1235439-80-1;1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;SCHEMBL6251041;ZRJYUDXJXUVNFC-UHFFFAOYSA-M;DTXSID801195254;MFCD14619942;STL584825;AKOS010516829;CS-0252944;EN300-62075;A1-00903;Z802540766;1-ethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	208.045962	1.51058	negative	enammol	pluskal_enammol_5002_H6_id
QVNRMKWKXMLDGZ-UHFFFAOYSA-N	QVNRMKWKXMLDGZ	O=C(O)C1CCCCC1C1CCCO1	O=C(O)C1CCCCC1C1CCCO1	2-(oxolan-2-yl)cyclohexane-1-carboxylic acid	2-(oxolan-2-yl)cyclohexane-1-carboxylic acid;1864016-44-3;AKOS033816289;2-(oxolan-2-yl)cyclohexane-1-carboxylicacid;EN300-245795;Z2235790053	198.125594	2.0564	missing	enammol	pluskal_enammol_5002_H6_id
TUKDVVKJZVLVTD-UHFFFAOYSA-N	TUKDVVKJZVLVTD	O=C(O)c1cc2nccn2cc1	O=C(O)c1cc2nccn2cc1	Imidazo[1,2-a]pyridine-7-carboxylic acid	"Imidazo[1,2-a]pyridine-7-carboxylic acid;648423-85-2;MFCD09834781;Imidazo[1,2-a]pyridine-7-carboxylicacid;SCHEMBL557414;DTXSID60593145;TUKDVVKJZVLVTD-UHFFFAOYSA-N;AKOS006344988;HE-0336;PB29686;7-imidazo[1,2-a]pyridinecarboxylic acid;BP-20226;SY016704;AM20061405;CS-0049334;FT-0647228;EN300-102614;A834899;J-521503;Imidazo[1,2-a]pyridine-7-carboxylic acid, AldrichCPR;imidazo[1,2-a]pyridine-7-carboxylic acid hydrochloride;1423031-35-9;""imidazo[1,2-a]pyridine-7-carboxylic acid;hydrochloride"";SCHEMBL23089217;YGC03135;AKOS025404667;AS-0169;CS-0184753;EN300-113423;P19037;1H-Imidazo[1,2-a]pyridine-7-carboxylic acid HCl;imidazo[1,2-a]pyridine-7-carboxylicacidhydrochloride;Z1198266504;1311285-31-0"	162.042927	0.7635799999999998	both	enammol	pluskal_enammol_5002_H6_id
YBVIJDLPKKTZBO-UHFFFAOYSA-N	YBVIJDLPKKTZBO	CN1CCC(Oc2ccc(C(=O)O)cc2)CC1	CN1CCC(Oc2ccc(C(=O)O)cc2)CC1	4-[(1-methylpiperidin-4-yl)oxy]benzoic acid	4-[(1-methylpiperidin-4-yl)oxy]benzoic acid;785048-54-6;4-(1-methylpiperidin-4-yl)oxybenzoic acid;SCHEMBL3458790;AKOS011512666;4-[(1-methylpiperidin-4-yl)oxy]benzoicacid;EN300-94793;Z963456728	235.120843	1.34068	negative	enammol	pluskal_enammol_5002_H6_id
SCOMMIQPAWLNCV-UHFFFAOYSA-N	SCOMMIQPAWLNCV	O=C(O)Cc1coc(C(F)F)n1	O=C(O)Cc1coc(C(F)F)n1	1783942-93-7	1783942-93-7;2-[2-(difluoromethyl)-1,3-oxazol-4-yl]acetic acid;2-(2-(Difluoromethyl)oxazol-4-yl)acetic acid;starbld0021065;EN300-6487061;Z3243595253	177.023749	1.12988	negative	enammol	pluskal_enammol_5002_H7_id
GQZDCAGCXOATAZ-UHFFFAOYSA-N	GQZDCAGCXOATAZ	O=C(O)C1(N2CCNCC2)CCCC1	O=C(O)C1(N2CCNCC2)CCCC1	1-(piperazin-1-yl)cyclopentane-1-carboxylic acid	1-(piperazin-1-yl)cyclopentane-1-carboxylic acid;1183507-00-7;1-piperazin-1-ylcyclopentane-1-carboxylic acid;AKOS010229843;EN300-76416;1-(piperazin-1-yl)cyclopentane-1-carboxylicacid;Z727827156	198.136828	0.2889999999999997	missing	enammol	pluskal_enammol_5002_H7_id
AFEGGPMARRPYGE-UHFFFAOYSA-N	AFEGGPMARRPYGE	O=C(O)CCc1nc2c(ccc(C(F)(F)F)c2)s1	O=C(O)CCc1nc2c(ccc(C(F)(F)F)c2)s1	3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid	3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid;885527-39-9;AKOS009096529;CS-0258960;EN300-71901;Z228584330;3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoicacid	275.022784	2.7944600000000017	both	enammol	pluskal_enammol_5002_H7_id
ISJIJBHDNQFRTO-UHFFFAOYSA-N	ISJIJBHDNQFRTO	CN(c1nccc(C(=O)O)c1)C1CCCC1	CN(c1nccc(C(=O)O)c1)C1CCCC1	2-[cyclopentyl(methyl)amino]pyridine-4-carboxylic acid	2-[cyclopentyl(methyl)amino]pyridine-4-carboxylic acid;1094661-79-6;AKOS008087506;CS-0265050;EN300-96188;2-[cyclopentyl(methyl)amino]pyridine-4-carboxylicacid;Z227825244;2-[Cyclopentyl(methyl)amino]pyridine-4-carboxylic acid, AldrichCPR	220.121178	1.72328	both	enammol	pluskal_enammol_5002_H7_id
ZUDMJBKRAYBLAN-UHFFFAOYSA-N	ZUDMJBKRAYBLAN	O=C(O)c1ccc2cccnn12	O=C(O)c1ccc2cccnn12	pyrrolo[1,2-b]pyridazine-7-carboxylic acid	pyrrolo[1,2-b]pyridazine-7-carboxylic acid;1378467-76-5;SCHEMBL21840509;AKOS023092666;pyrrolo[1,2-b]pyridazine-7-carboxylicacid;CS-0232322;EN300-126872;F89290;Z1238571370	162.042927	0.7635799999999999	positive	enammol	pluskal_enammol_5002_H7_id
VOQFHFKQLBBNMR-UHFFFAOYSA-N	VOQFHFKQLBBNMR	CC1CN(Cc2ccc(C(=O)O)cc2)CCO1	CC1CN(Cc2ccc(C(=O)O)cc2)CCO1	4-[(2-methylmorpholin-4-yl)methyl]benzoic acid	4-[(2-methylmorpholin-4-yl)methyl]benzoic acid;926230-52-6;BMB23052;AKOS000130085;AKOS016901515;EN300-36306;4-[(2-methylmorpholin-4-yl)methyl]benzoicacid;Z330902716;4-[(2-Methylmorpholin-4-yl)methyl]benzoic acid, AldrichCPR	235.120843	1.49608	positive	enammol	pluskal_enammol_5002_H7_id
RZDGDNHYKLVMJR-UHFFFAOYSA-N	RZDGDNHYKLVMJR	Cc1noc(Cl)c1CCC(=O)O	Cc1noc(Cl)c1CCC(=O)O	3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoic acid	3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoic acid;1209765-87-6;AKOS026729655;CS-0251320;EN300-54361;AB01005968-01;3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoicacid;Z808723932	189.019271	1.5442	negative	enammol	pluskal_enammol_5002_H7_id
SIWTYGNZDXWHIQ-UHFFFAOYSA-N	SIWTYGNZDXWHIQ	Cc1c(C(=O)O)c2c(ncn(C)c2=O)o1	Cc1c(C(=O)O)c2c(ncn(C)c2=O)o1	872319-72-7	872319-72-7;3,6-dimethyl-4-oxo-3,4-dihydrofuro[2,3-d]pyrimidine-5-carboxylic acid;3,6-dimethyl-4-oxo-3H,4H-furo[2,3-d]pyrimidine-5-carboxylic acid;3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylic acid;3,6-Dimethyl-4-oxo-3,4-dihydrofuro-[2,3-d]pyrimidine-5-carboxylic acid;SCHEMBL3655599;HMS1741F15;MFCD07339362;AKOS000118359;LS-06320;EN300-14346;AB00740434-01;Z99600490;F8880-8743;3,6-dimethyl-4-oxo-3,4-dihydrofuro[2,3-d]pyrimidine-5-carboxylicacid	208.048407	0.8951699999999998	positive	enammol	pluskal_enammol_5002_H7_id
MCPBXFWYUHYSIZ-UHFFFAOYSA-N	MCPBXFWYUHYSIZ	O=C(O)c1ccc(-c2cnco2)cc1	O=C(O)c1ccc(-c2cnco2)cc1	4-(1,3-Oxazol-5-yl)benzoic Acid	4-(1,3-Oxazol-5-yl)benzoic Acid;250161-45-6;4-(5-Oxazolyl)benzoic Acid;4-(Oxazol-5-yl)benzoic acid;Benzoic acid, 4-(5-oxazolyl)-;MFCD02682033;4-(5-Oxazolyl)benzoicAcid;4-(Oxazol-5-yl)benzoicacid;SDCCGMLS-0065980.P001;4-oxazol-5-yl-benzoic acid;Oprea1_403666;AMY464;SCHEMBL1010247;CHEMBL3354470;DTXSID20380058;MCPBXFWYUHYSIZ-UHFFFAOYSA-N;4-(l,3-oxazol-5-yl)benzoic acid;4-(1,3-oxazol-5-yl) benzoic acid;AKOS006227620;AC-7135;PS-4281;SY004185;CS-0083897;FT-0616459;EN300-48602;A877740;AN-584/43485242;W-206919;Z566015354	189.042593	1.60507	positive	enammol	pluskal_enammol_5002_H8_id
HKGJIAQYOSHPHU-UHFFFAOYSA-N	HKGJIAQYOSHPHU	Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1	Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1	1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxylic acid	1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxylic acid;797028-97-8;1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid;MFCD03426079;1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxylic acid;SMR000014592;MLS000033737;Peakdale1_002499;MLS004820314;F3284-7952;SCHEMBL5844330;CHEMBL1389080;HMS525B13;DTXSID10349619;CHEBI:123404;HMS2369A11;HMS3449F12;XGB02897;BBL010880;STK649333;AKOS000273510;CCG-148316;PS-5981;SB43152;BAS 07441664;CS-0207252;EN300-111088;AS-871/43475793;SR-01000320081;SR-01000320081-1;Q27213116;Z318835830;1-(4,6-Dimethylpyrimidin-2-yl)piperidine-4-carboxylicacid	235.132077	0.90441	positive	enammol	pluskal_enammol_5002_H8_id
GMBMIWBXIHLWDP-UHFFFAOYSA-N	GMBMIWBXIHLWDP	O=C(O)c1cc2cncn2cc1	O=C(O)c1cc2cncn2cc1	IMIDAZO[1,5-A]PYRIDINE-7-CARBOXYLIC ACID	IMIDAZO[1,5-A]PYRIDINE-7-CARBOXYLIC ACID;588720-29-0;Imidazo[1,5-a]pyridine-7-carboxylicacid;Imidazo[1,5-a]pyridine-7-carboxylic acid (9CI);MFCD11870763;SCHEMBL1759118;DTXSID30478213;GMBMIWBXIHLWDP-UHFFFAOYSA-N;AKOS015919907;FS-2947;SY105104;A8305;AM20061353;CS-0082360;FT-0647202;EN300-111394;Imidazo[1 pound not5-a]pyridine-7-carboxylicacid;J-521513;Z1255443427	162.042927	0.7635799999999998	positive	enammol	pluskal_enammol_5002_H8_id
AEMLNYNLJWRYRZ-UHFFFAOYSA-N	AEMLNYNLJWRYRZ	O=C(O)c1ccc(-c2ccco2)[nH]1	O=C(O)c1ccc(-c2ccco2)[nH]1	5-(furan-2-yl)-1H-pyrrole-2-carboxylic acid	5-(furan-2-yl)-1H-pyrrole-2-carboxylic acid;72078-43-4;5-(FURAN-2-YL)-1H-PYRROLE-2-CARBOXYLICACID;DTXSID301266234;AKOS005141667;5-(2-Furanyl)-1H-pyrrole-2-carboxylic acid;EN300-216245;Z1198173163	177.042593	1.53817	negative	enammol	pluskal_enammol_5002_H8_id
MEPUJIXKIDJYNN-UHFFFAOYSA-N	MEPUJIXKIDJYNN	O=C(O)c1cnc(C2CCCO2)s1	O=C(O)c1cnc(C2CCCO2)s1	2-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid	2-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid;1266936-58-6;SCHEMBL16794314;AKOS014312079;CS-0224315;EN300-118838;2-(oxolan-2-yl)-1,3-thiazole-5-carboxylicacid	199.030314	1.58338	both	enammol	pluskal_enammol_5002_H8_id
CEWWIYDZHOSPDG-UHFFFAOYSA-N	CEWWIYDZHOSPDG	CCC1CCCN1c1nccc(C(=O)O)c1	CCC1CCCN1c1nccc(C(=O)O)c1	2-(2-ethylpyrrolidin-1-yl)pyridine-4-carboxylic acid	2-(2-ethylpyrrolidin-1-yl)pyridine-4-carboxylic acid;1178660-58-6;AKOS010200457;CS-0229831;EN300-101227;2-(2-ethylpyrrolidin-1-yl)pyridine-4-carboxylicacid;Z666273478	220.121178	1.72328	positive	enammol	pluskal_enammol_5002_H8_id
JYAJUMPCPQRKKU-UHFFFAOYSA-N	JYAJUMPCPQRKKU	O=C(O)CCc1cc2c(cc1)OCCO2	O=C(O)CCc1cc2c(cc1)OCCO2	14939-92-5	14939-92-5;3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-propionic acid;3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)propanoic acid;1,4-Benzodioxin-6-propanoic acid, 2,3-dihydro-;MFCD06823843;SCHEMBL3431079;DTXSID00424484;HMS1703G05;STK664184;AKOS000302649;LS-08039;CS-0215386;FT-0677859;EN300-24291;E85599;A910773;3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)propanoicacid;Z178955386;3-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)PROPANOICACID	208.073559	0.4954700000000001	missing	enammol	pluskal_enammol_5002_H8_id
RITOUJDZVRPURH-UHFFFAOYSA-N	RITOUJDZVRPURH	O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1	O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1	329909-94-6	329909-94-6;1-(Thiophene-2-sulfonyl)-piperidine-3-carboxylic acid;1-(2-thienylsulfonyl)piperidine-3-carboxylic acid;1-(thiophen-2-ylsulfonyl)piperidine-3-carboxylic acid;1-(thiophene-2-sulfonyl)piperidine-3-carboxylic acid;1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid;MLS000123455;Cambridge id 7195131;Oprea1_519046;IFLab1_003196;SCHEMBL5243826;CHEMBL1875525;HMS1421B06;HMS2470G15;MFCD01925605;STL080856;AKOS000121811;AKOS016039035;LS-10566;SMR000124064;EN300-00374;SR-01000444085;1-(thien-2-ylsulfonyl)piperidine-3-carboxylic acid;SR-01000444085-1;1-(thiophen-2-ylsulfonyl)piperidine-3-carboxylicacid;Z45543250;F0774-0002;1-(Thiophene-2-sulfonyl)-piperidine-3-carboxylic acid, AldrichCPR	275.0286	1.12539	both	enammol	pluskal_enammol_5002_H8_id
MMTRPPUKOUWLAM-UHFFFAOYSA-N	MMTRPPUKOUWLAM	O=C(O)c1c(C(F)(F)F)n(-c2ccc(F)cc2)nn1	O=C(O)c1c(C(F)(F)F)n(-c2ccc(F)cc2)nn1	1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;1221725-96-7;1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid;SCHEMBL23130818;MMTRPPUKOUWLAM-UHFFFAOYSA-N;STL442395;AKOS005260326;NCGC00291936-01;CS-0252673;EN300-61194;AB01296470-01;Z959830632;1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylicacid	275.031789	1.82397	negative	enammol	pluskal_enammol_5002_H9_id
KQRWYYSDIFOTTP-UHFFFAOYSA-N	KQRWYYSDIFOTTP	O=C(O)c1coc(-c2ccccc2)n1	O=C(O)c1coc(-c2ccccc2)n1	23012-16-0	23012-16-0;2-Phenyloxazole-4-carboxylic acid;2-phenyl-1,3-oxazole-4-carboxylic Acid;2-Phenyl-oxazole-4-carboxylic acid;MFCD03236685;4-OXAZOLECARBOXYLIC ACID, 2-PHENYL-;2-Phenyl-1,3-oxazole-4-carboxylicacid;SCHEMBL287420;CHEMBL1862055;2-Phenyloxazole-4-carboxylicacid;DTXSID00361224;KQRWYYSDIFOTTP-UHFFFAOYSA-N;DNDI953878;AMY29047;YAA01216;(2-phenyloxazol-4-yl)carboxylic acid;AKOS011515309;AB13825;AS-5256;SY101645;FT-0747304;EN300-67333;A23442;W-206801;2-Phenyl-1,3-oxazole-4-carboxylic acid, AldrichCPR;Z969117368	189.042593	1.60507	positive	enammol	pluskal_enammol_5002_H9_id
SVDWMRTZSYORGU-UHFFFAOYSA-N	SVDWMRTZSYORGU	COc1cc2c(cc1)CC(C(=O)O)CO2	COc1cc2c(cc1)CC(C(=O)O)CO2	3187-51-7	3187-51-7;7-methoxychroman-3-carboxylic Acid;7-METHOXY-CHROMAN-3-CARBOXYLIC ACID;7-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;7-Methoxychroman-3-carboxylicacid;7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;7-METHOXYCHROMANE-3-CARBOXYLIC ACID;SCHEMBL1519319;DTXSID20461937;MFCD00598395;AKOS005218016;AB06511;AS-42613;AM20040162;CS-0150274;FT-0737410;EN300-60549;A821040;Z234897287	208.073559	0.3513699999999999	missing	enammol	pluskal_enammol_5002_H9_id
ICISTTBZCYNXMA-UHFFFAOYSA-N	ICISTTBZCYNXMA	Cc1nc2c(ccc(C(=O)O)c2)o1	Cc1nc2c(ccc(C(=O)O)c2)o1	2-Methylbenzo[d]oxazole-5-carboxylic acid	2-Methylbenzo[d]oxazole-5-carboxylic acid;90322-32-0;2-Methyl-1,3-Benzoxazole-5-carboxylic acid;2-Methylbenzo[d]oxazole-5-carboxylicacid;MFCD09759125;5-Benzoxazolecarboxylic acid, 2-methyl-;2-methyl-5-Benzoxazolecarboxylic acid;2-methylbenzoxazole-5-carboxylic acid;5-Carboxy-2-methylbenzoxazole;SCHEMBL701884;DTXSID80632505;ICISTTBZCYNXMA-UHFFFAOYSA-N;BCP21736;CS-D0089;AKOS006326511;2-methyl benzooxazol-5-carboxylic acid;2-Methylbenzooxazole-5-carboxylic acid;2-Methyl-benzooxazole-5-carboxylic acid;AM804525;SY056798;TS-02449;FT-0763597;EN300-159628;A860844;Z1198224457	177.042593	1.29658	positive	enammol	pluskal_enammol_5002_H9_id
QUAOLILOJUFFCQ-UHFFFAOYSA-N	QUAOLILOJUFFCQ	Cc1cnc(N2CCC(C(=O)O)CC2)cc1	Cc1cnc(N2CCC(C(=O)O)CC2)cc1	1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid	"1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid;954576-20-6;SCHEMBL239335;QUAOLILOJUFFCQ-UHFFFAOYSA-N;AKOS000149556;CS-0291427;EN300-53987;1-(5-methyl-2-pyridinyl)-4-piperidinecarboxylic acid;1-(5-methylpyridin-2-yl)piperidine-4-carboxylicacid;Z275026948;5'-methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid;1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid hydrochloride;1209863-82-0;""1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid;hydrochloride"";EN300-55333;1-(5-methylpyridin-2-yl)piperidine-4-carboxylicacidhydrochloride"	220.121178	1.2557	positive	enammol	pluskal_enammol_5002_H9_id
YLVNDPGXBGIPDE-UHFFFAOYSA-N	YLVNDPGXBGIPDE	COc1c(C(F)(F)C(=O)O)cc(Cl)cc1	COc1c(C(F)(F)C(=O)O)cc(Cl)cc1	2-(5-chloro-2-methoxyphenyl)-2,2-difluoroacetic acid	2-(5-chloro-2-methoxyphenyl)-2,2-difluoroacetic acid;1249203-61-9;SCHEMBL17420668;AKOS011683517;CS-0230152;EN300-102497;2-(5-chloro-2-methoxyphenyl)-2,2-difluoroaceticacid;Z982129418	236.005178	2.00788	negative	enammol	pluskal_enammol_5002_H9_id
BXGDBHAMTMMNTO-UHFFFAOYSA-N	BXGDBHAMTMMNTO	NC(CC(=O)O)c1ccc(Cl)cc1	NC(CC(=O)O)c1ccc(Cl)cc1	19947-39-8	"19947-39-8;3-amino-3-(4-chlorophenyl)propanoic acid;3-Amino-3-(4-chlorophenyl)propionic acid;MFCD00126370;BENZENEPROPANOIC ACID, BETA-AMINO-4-CHLORO-;DL-3-Amino-3-(4-chlorophenyl)-propionic acid;3-(p-chlorophenyl)-dl-beta-alanine;MFCD03840457;NSC400947;ANISYLPHENYLACETATE;Maybridge1_005009;Cambridge id 5185664;Oprea1_694222;CBDivE_007329;SCHEMBL390336;DL-ss-(p-Chlorophenyl)alanine;Valifenalate metabolite Prop.1;CHEMBL4172698;HMS555L15;DTXSID30322303;3-(4-Chlorophenyl)-beta-alanine;BCP22865;3-(4-Chlorophenyl)-beta-alanine #;BBL005120;STK501142;AKOS000201303;AKOS016039009;AB03524;AB16416;CS-W002388;NSC-400947;SB32815;3-amino-3-(p-chlorophenyl)propionic acid;AC-23774;SY007325;SY033465;SY109623;A4367;AM20050358;BB 0249697;EU-0017607;FT-0614945;FT-0614946;FT-0630154;FT-0630261;EN300-17217;N-Carbobenzoxy-1,5-diaminopentaneHydrochloride;3-AMINO-3-(4-CHLOROPHENYL)PROPANOICACID;3-Amino-3-(4-chlorophenyl)propionic acid, 97%;3T-0623;SR-01000512193;J-502443;SR-01000512193-1;W-201745;Z56899122;""(S)-2-amino-3-(4-chlorophenyl)propanoic acid;3-Amino-3-(4-chlorophenyl)propionic Acid"""	199.040006	1.75979	missing	enammol	pluskal_enammol_5002_H9_id
HRSDPDBQVZHCRC-UHFFFAOYSA-N	HRSDPDBQVZHCRC	O=C(O)c1c2ccccn2nc1	O=C(O)c1c2ccccn2nc1	Pyrazolo[1,5-a]pyridine-3-carboxylic acid	Pyrazolo[1,5-a]pyridine-3-carboxylic acid;16205-46-2;H-pyrazolo[1,5-a]pyridine-3-carboxylic acid;MFCD00229214;SDCCGMLS-0066064.P001;SCHEMBL416200;DTXSID60383684;HRSDPDBQVZHCRC-UHFFFAOYSA-N;KUC107408N;AKOS005265113;pyrazolo[1,5-a]pyridine-3-carboxylic;AS-5656;CS-W006799;KSC-20-077;PB19871;AC-15683;AM803284;SY025360;FT-0647549;EN300-72058;A810332;W-205893;F2199-0021;Pyrazolo[1,5-a]pyridine-3-carboxylic acid, AldrichCPR;Z1143452918	162.042927	0.7635799999999998	positive	enammol	pluskal_enammol_5002_H9_id
NLYKYYBEGQPGJL-UHFFFAOYSA-N	NLYKYYBEGQPGJL	O=C(O)c1cn(Cc2cc(Cl)ccc2)nc1	O=C(O)c1cn(Cc2cc(Cl)ccc2)nc1	1-(3-chlorobenzyl)-1H-pyrazole-4-carboxylic acid	1-(3-chlorobenzyl)-1H-pyrazole-4-carboxylic acid;1006494-84-3;MFCD06805384;1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid;1-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid;1-(3-Chloro-benzyl)-1H-pyrazole-4-carboxylic acid;SCHEMBL14692463;BBL040309;STK350151;AKOS000309092;CS-0264368;EN300-92661;1-(3-chlorobenzyl)-1H-pyrazole-4-carboxylicacid	236.035255	2.1735800000000003	both	enammol	pluskal_enammol_5002_H10_id
RQRAQQYDNSRVRK-UHFFFAOYSA-N	RQRAQQYDNSRVRK	O=C(O)c1cccc(C2CC2)c1	O=C(O)c1cccc(C2CC2)c1	3-Cyclopropylbenzoic acid	3-Cyclopropylbenzoic acid;1129-06-2;3-CyclopropylbenzoicAcid;MFCD00626842;Benzoic acid, 3-cyclopropyl-;3-cyclopropyl-benzoic acid;3-Cyclopropyl benzoic acid;NSC135140;m-cyclopropylbenzoic acid;SCHEMBL1543703;DTXSID80300156;RQRAQQYDNSRVRK-UHFFFAOYSA-N;STK079107;AKOS004118825;FS-2239;NSC-135140;SY027701;BB 0223479;CS-0133002;FT-0650856;EN300-96123;3-cyclopropylben3-Cyclopropylbenzoic acidoic acid;A850165;F2167-4844;Z992239746	162.06808	2.15278	missing	enammol	pluskal_enammol_5002_H10_id
YSKMZPAUCUGNFT-UHFFFAOYSA-N	YSKMZPAUCUGNFT	O=C(O)c1csc(-c2ccc(O)cc2)n1	O=C(O)c1csc(-c2ccc(O)cc2)n1	2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid	2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid;36705-82-5;2-(4-Hydroxyphenyl)thiazole-4-carboxylic acid;4-Thiazolecarboxylic acid, 2-(4-hydroxyphenyl)-;SCHEMBL1785557;YSKMZPAUCUGNFT-UHFFFAOYSA-N;AKOS009312059;CS-0216887;FT-0712238;2-(4-Hydroxyphenyl)thiazole-4-carboxylicacid;EN300-64189;A1-10552;2-(4-HydroxyphenyI)-1,3-thiazole-4-carboxylic acid;Z381355490	221.014664	1.31676	both	enammol	pluskal_enammol_5002_H10_id
SGHWYTLJLHVIBQ-UHFFFAOYSA-N	SGHWYTLJLHVIBQ	Cn1nnc2c1ccc(C(=O)O)c2	Cn1nnc2c1ccc(C(=O)O)c2	305381-67-3	305381-67-3;1-methyl-1H-1,2,3-benzotriazole-5-carboxylic acid;1-Methyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid;1-methylbenzotriazole-5-carboxylic acid;1H-Benzotriazole-5-carboxylic acid, 1-methyl-;1-methyl-1H-benzotriazole-5-carboxylic acid;MFCD03086163;CHEMBL201513;SDCCGMLS-0066042.P001;1H-Benzotriazole-5-carboxylicacid, 1-methyl-;SCHEMBL599138;DTXSID00380177;SGHWYTLJLHVIBQ-UHFFFAOYSA-N;BDBM50475642;STL411564;AKOS000210622;PS-4302;AM807254;SY081329;CS-0069731;FT-0608032;EN300-69774;C15535;A820425;J-504853;1-Methyl-1H-benzo[d][1,2,3]triazole-5-carboxylicacid;Z327223644	177.053826	0.1833699999999998	positive	enammol	pluskal_enammol_5002_H10_id
RVQMJWLWOIXXHW-UHFFFAOYSA-N	RVQMJWLWOIXXHW	O=C(O)c1c(C(F)(F)F)n(-c2ccccc2F)nn1	O=C(O)c1c(C(F)(F)F)n(-c2ccccc2F)nn1	1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;1240529-31-0;1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid;SCHEMBL23130794;RVQMJWLWOIXXHW-UHFFFAOYSA-N;AKOS005260324;CCG-312058;EN300-60874;VU0613283-1;F3375-2860;Z955124916;1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylicacid	275.031789	1.82397	negative	enammol	pluskal_enammol_5002_H10_id
LIDRHPCWOYOBIZ-UHFFFAOYSA-N	LIDRHPCWOYOBIZ	NC(CC(=O)O)c1cc(Cl)ccc1	NC(CC(=O)O)c1cc(Cl)ccc1	3-amino-3-(3-chlorophenyl)propanoic acid	3-amino-3-(3-chlorophenyl)propanoic acid;68208-21-9;3-Amino-3-(3-chloro-phenyl)-propionic acid;3-amino-3-(3-chlorophenyl)propionic acid;3-(3-chlorophenyl)-dl-beta-alanine;MFCD00463160;dl-beta-(3-chlorophenyl)alanine;(r)-3-(3-chlorophenyl)-beta-alanine;MFCD04113654;(r)-3-amino-3-(3-chlorophenyl)propionic acid;3-Amino-3-(3-chlorophenyl)propanoicacid;Oprea1_335677;Oprea1_788492;DL-ss-(3-Chlorophenyl)alanine;SCHEMBL1198080;DTXSID60377341;LIDRHPCWOYOBIZ-UHFFFAOYSA-N;BBL013290;STK504613;AKOS000196938;AKOS016045542;AB06139;AB17741;AB17809;3-(3-CHLOROPHENYL)-BETA-ALANINE;SY007324;SY060239;(+/-)-3-(3-chlorophenyl)-beta-alanine;A9098;CS-0132373;FT-0614943;FT-0630329;FT-0770925;EN300-52901;(R)-3-Amino-3-(3-chloro-phenyl)-propionicacid;6R-0641;Z317027314	199.040006	1.75979	missing	enammol	pluskal_enammol_5002_H10_id
JGRPKOGHYBAVMW-UHFFFAOYSA-N	JGRPKOGHYBAVMW	O=C(O)c1c2cccnc2c(O)cc1	O=C(O)c1c2cccnc2c(O)cc1	5852-78-8	"5852-78-8;IOX1;8-Hydroxyquinoline-5-Carboxylic Acid;8-Hydroxy-5-quinolinecarboxylic acid;5-Carboxy-8-hydroxyquinoline;IOX 1;IOX-1;5-Quinolinecarboxylic acid, 8-hydroxy-;JM015YQC1C;CHEMBL1230640;IOX1 compound;8XQ;5-carboxy-8HQ;UNII-JM015YQC1C;4bio;4jht;4ie4;MLS002729056;GTPL8230;SCHEMBL6068195;CHEBI:93239;DTXSID20207236;HMS3653E21;BCP16996;8-Hydroxyquinoline-5-CarboxylicAcid;BDBM50396018;MFCD18417145;s7234;IOX1, >=97% (HPLC);AKOS016371793;CCG-266489;CCG-266491;CS-3370;SB12855;NCGC00183784-01;NCGC00183784-02;NCGC00183784-03;NCGC00183784-04;HY-12304;PS-11320;SMR001600570;SW218200-2;A14277;EN300-225632;A915139;Q27078085;Z1255461048;8-hydroxyquinoline-5-carboxylic acid hydrochloride;878779-63-6;""8-hydroxyquinoline-5-carboxylic acid;hydrochloride"";MFCD29907039;AT28867;8-hydroxyquinoline-5-carboxylicacidhydrochloride;EN300-261940;8-HYDROXYQUINOLINE-5-CARBOXYLIC ACID HCL"	189.042593	0.6930599999999998	positive	enammol	pluskal_enammol_5002_H10_id
FYPFBEARWKNLOA-UHFFFAOYSA-N	FYPFBEARWKNLOA	CC(C)C(=O)Nc1nccc(C(=O)O)c1	CC(C)C(=O)Nc1nccc(C(=O)O)c1	2-isobutyramidoisonicotinic acid	2-isobutyramidoisonicotinic acid;1373866-67-1;2-(2-methylpropanamido)pyridine-4-carboxylic acid;2-(2-methylpropanoylamino)pyridine-4-carboxylic acid;SCHEMBL2717516;FYPFBEARWKNLOA-UHFFFAOYSA-N;AKOS013716614;CS-0240134;EN300-225519;2-(2-methylpropanamido)pyridine-4-carboxylicacid	208.084792	0.93898	both	enammol	pluskal_enammol_5002_H10_id
GDGXRJDVOKNSCX-UHFFFAOYSA-N	GDGXRJDVOKNSCX	O=C(O)c1cccc(-c2cnco2)c1	O=C(O)c1cccc(-c2cnco2)c1	3-(1,3-oxazol-5-yl)benzoic Acid	3-(1,3-oxazol-5-yl)benzoic Acid;252928-82-8;3-(Oxazol-5-yl)benzoic acid;3-(5-Oxazolyl)benzoic Acid;3-(5-Oxazolyl)benzoicAcid;MFCD06797481;Benzoic acid, 3-(5-oxazolyl)-;SCHEMBL940586;DTXSID60427810;GDGXRJDVOKNSCX-UHFFFAOYSA-N;AKOS006344973;SY012414;TS-02663;AM20040029;CS-0060395;FT-0696657;3-(1,3-oxazol-5-yl)benzoic acid, AldrichCPR;EN300-148960;A877637;W-206943;Z1201623834	189.042593	1.60507	positive	enammol	pluskal_enammol_5002_H11_id
GZBXJRACVPGWTE-UHFFFAOYSA-N	GZBXJRACVPGWTE	Cn1ncc2cc(C(=O)O)cnc21	Cn1ncc2cc(C(=O)O)cnc21	1131912-88-3	1131912-88-3;1-METHYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID;1-Methyl-1H-pyrazolo[3,4-b]-pyridine-5-carboxylic acid;1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid;MFCD11043028;SCHEMBL4044984;DTXSID301216039;AKOS011076883;PB10849;AS-50755;SY193441;CS-0053841;EN300-98643;P11019;1-Methyl-1H-pyrazolo[3,4-b]-pyridine-5-carboxylicacid;Z875036244	177.053826	0.1833699999999998	positive	enammol	pluskal_enammol_5002_H11_id
JNCFCIGQLXICBZ-UHFFFAOYSA-N	JNCFCIGQLXICBZ	O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1	O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1	2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid	2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid;852851-74-2;[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid;2-[2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetic acid;CS-0233103;EN300-13085;Z89268898;2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]aceticacid	236.05972	1.5869699999999998	both	enammol	pluskal_enammol_5002_H11_id
CVZZNRXMDCOHBG-UHFFFAOYSA-N	CVZZNRXMDCOHBG	NC(Cc1ccccc1Cl)C(=O)O	NC(Cc1ccccc1Cl)C(=O)O	14091-11-3	"14091-11-3;2-amino-3-(2-chlorophenyl)propanoic acid;2-Chloro-DL-Phenylalanine;o-Chloro-dl-phenylalanine;DL-Phenylalanine, 2-chloro-;2-Amino-3-(2-chloro-phenyl)-propionic acid;MFCD00037774;2-chlorophenylalanine;DL-PHE(2-CL)-OH;D-2-chlorophenylalanine;O-Chlorophenylalanine;L-2-Chloro phenylalanine;H-D-Phe(2-Cl)-OH.HCl;2-Chloro-3-phenyl-DL-alanine;MFCD00077920;MFCD00077921;NSC28185;EINECS 237-939-2;NSC 233876;2-Amino-3-(2-chlorophenyl)propanoicacid;SCHEMBL43976;DL-beta-(o-Chlorophenyl)alanine;NSC-28185;NSC154946;NSC233876;AKOS000185911;AKOS016842352;AB01662;AB02989;AM82734;CS-W002170;DS-1249;FS-3217;HY-W002170;NSC-154946;NSC-233876;(S)-(-)-3,7-Dimethyl-6-octenoicacid;SY030197;SY035311;SY035312;FT-0641748;FT-0642536;FT-0694497;EN300-140883;A885717;DL-2-AMINO-3-(2-CHLORO-PHENYL)-PROPIONIC ACID;F2147-6557;2-Amino-3-(2-chlorophenyl)propanoic acid (H-DL-Phe(2-Cl)-OH);1991-77-1;""2-Chloro-DL-phenylalanine; 2-Amino-3-(2-chlorophenyl)propanoic acid;2-Chloro-DL-phenylalanine"";2-amino-3-(2-chlorophenyl)propanoic acid hydrochloride;120108-63-6;2-Chlorophenylalanine hydrochloride;""2-amino-3-(2-chlorophenyl)propanoic acid;hydrochloride"";SCHEMBL1514957;DTXSID80461291;JDVNKKKRAFSXTH-UHFFFAOYSA-N;MFCD18910896;AKOS027470398;NS-03171;FT-0697877;EN300-263430;2-amino-3-(2-chlorophenyl)propanoicAcidHydrochloride"	199.040006	1.23969	positive	enammol	pluskal_enammol_5002_H11_id
AHDDRJBFJBDEPW-RKDXNWHRSA-N	AHDDRJBFJBDEPW	O=C(O)C1CC1c1ccccc1	O=C(O)[C@@H]1C[C@@H]1c1ccccc1	939-89-9	939-89-9;(1R,2S)-rel-2-Phenylcyclopropanecarboxylic acid;48126-51-8;(1r,2s)-2-phenylcyclopropanecarboxylic acid;(1R,2S)-2-phenylcyclopropane-1-carboxylic acid;XTN6536VE6;CIS-2-PHENYLCYCLOPROPANECARBOXYLIC ACID;cis-2-phenylcyclopropane-carboxylic acid;cis-2-phenylcyclopropane-1-carboxylic acid;2-Phenyl-1-cyclopropanecarboxylic acid, cis-(-)-;Cyclopropanecarboxylic acid, 2-phenyl-, (1R,2S)-;2-Phenyl-1-cyclopropanecarboxylic acid, (1R-cis)-;Cyclopropanecarboxylic acid, 2-phenyl-, (1R-cis)-;MFCD06227614;cis-2-Phenylcyclopropanecarboxylicacid;MFCD03413442;UNII-XTN6536VE6;SCHEMBL4126470;AHDDRJBFJBDEPW-RKDXNWHRSA-N;AKOS006238786;DS-4486;(1r,2s)-2-phenylcyclopropanecarboxylicacid;CS-0058719;EN300-108383;P18907;cis-(+/-)-2-Phenyl-cyclopropanecarboxylic Acid;EN300-1722001;A859602;rac-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid;Z1198162290	162.06808	1.81999	missing	enammol	pluskal_enammol_5002_H11_id
IKAMJHNQSUWOHV-UHFFFAOYSA-N	IKAMJHNQSUWOHV	O=C(O)c1c(C(F)(F)F)nc(C2CC2)o1	O=C(O)c1c(C(F)(F)F)nc(C2CC2)o1	1380170-68-2	1380170-68-2;2-cyclopropyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;DTXSID601186867;AKOS026744055;AT29276;EN300-176112;2-cyclopropyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylicacid;5-Oxazolecarboxylic acid, 2-cyclopropyl-4-(trifluoromethyl)-;2-CYCLOPROPYL-4-(TRIFLUOROMETHYL)OXAZOLE-5-CARBOXYLIC ACID	221.029978	2.10487	negative	enammol	pluskal_enammol_5002_H11_id
NOQOHHSLFIWMSY-UHFFFAOYSA-N	NOQOHHSLFIWMSY	O=C(O)c1c(C(F)(F)F)n(-c2cc(F)ccc2)nn1	O=C(O)c1c(C(F)(F)F)n(-c2cc(F)ccc2)nn1	1-(3-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(3-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;1235441-20-9;1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid;SCHEMBL23130744;C10H5F4N3O2;NOQOHHSLFIWMSY-UHFFFAOYSA-N;AKOS005260325;NCGC00292236-01;EN300-60865;AB01296145-01;Z955124658;1-(3-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylicacid	275.031789	1.82397	negative	enammol	pluskal_enammol_5002_H11_id
WVYZCKAGHTXNKK-UHFFFAOYSA-N	WVYZCKAGHTXNKK	Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1	Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1	6-(dimethylcarbamoyl)-2-methylpyridine-3-carboxylic acid	6-(dimethylcarbamoyl)-2-methylpyridine-3-carboxylic acid;1154955-06-2;AKOS009497014;EN300-69764;6-(dimethylcarbamoyl)-2-methylpyridine-3-carboxylicacid;Z425335844	208.084792	0.6258900000000001	both	enammol	pluskal_enammol_5002_H11_id
HUAOQQIUUYXNFN-UHFFFAOYSA-N	HUAOQQIUUYXNFN	COc1ccc(C2(C(=O)O)CCOCC2)cc1	COc1ccc(C2(C(=O)O)CCOCC2)cc1	3648-58-6	3648-58-6;4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxylic acid;4-(4-methoxyphenyl)oxane-4-carboxylic acid;4-(4-Methoxy-phenyl)-tetrahydro-pyran-4-carboxylic acid;4-(4-Methoxyphenyl)tetraHYDropyRAN-4-CARBOXYLIC ACID;MFCD04061780;ChemDiv3_006350;F2189-0457;SCHEMBL1466916;DTXSID10359551;HMS1491A14;BBL009887;STK711019;AKOS000111881;AB17499;IDI1_024260;SY034383;VS-02236;CS-0216674;EN300-54268;VU0048282-1;F20598;A874340;4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxylicacid;Z361883610;Pyran-4-carboxylic acid, 4-(4-methoxyphenyl)-tetrahydro-;YEF	236.104859	1.31088	missing	enammol	pluskal_enammol_5002_H12_id
AHDDRJBFJBDEPW-IUCAKERBSA-N	AHDDRJBFJBDEPW	O=C(O)C1CC1c1ccccc1	O=C(O)[C@H]1C[C@H]1c1ccccc1	(1S,2R)-2-Phenylcyclopropanecarboxylic acid	(1S,2R)-2-Phenylcyclopropanecarboxylic acid;23020-18-0;(1S,2R)-2-phenylcyclopropane-1-carboxylic acid;R5Y6RJ2VZ6;Cyclopropanecarboxylic acid, 2-phenyl-, (1S,2R)-;2-Phenyl-1-cyclopropanecarboxylic acid, cis-(+)-;2-Phenyl-1-cyclopropanecarboxylic acid, (1S-cis)-;Cyclopropanecarboxylic acid, 2-phenyl-, (1S-cis)-;Cyclopropanecarboxylic acid, 2-phenyl-, (1S,2R)-(+)-;7V3W75X6M2;MFCD20488809;cis-2-phenylcyclopropane-1-carboxylic acid;CIS-2-PHENYLCYCLOPROPANECARBOXYLIC ACID;2-Phenyl-1-cyclopropanecarboxylic acid, cis-(+/-)-;UNII-R5Y6RJ2VZ6;rel-((1S,2R)-2-Phenylcyclopropane-1-carboxylic acid);SCHEMBL8295172;AMY23733;AKOS027324893;AS-48639;(1S,2R)-2-Phenylcyclopropanecarboxylicacid;CS-0053583;(+/-)-cis-2-phenylcyclopropanecarboxylic acid;EN300-207385;F52068;(1s,2r)-rel-2-Phenylcyclopropanecarboxylic acid;CIS-2-PHENYL-1-CYCLOPROPANECARBOXYLIC ACID;CYCLOPROPANECARBOXYLIC ACID, 2-PHENYL-, CIS-;rel-((1S,2R)-2-phenylcyclopropane-1-carboxylicacid);Z1262510970;CYCLOPROPANECARBOXYLIC ACID, 2-PHENYL-, (1R,2S)-REL-	162.06808	1.81999	missing	enammol	pluskal_enammol_5002_H12_id
UQHODNJCIKJHTH-UHFFFAOYSA-N	UQHODNJCIKJHTH	O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F	O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F	1240526-65-1	1240526-65-1;1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid;1-[(Piperidin-2-yl)methyl]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid;1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid;DTXSID901150277;CS-0251789;EN300-56096;1-(2-Piperidinylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid;1-[(Piperidin-2-yl)methyl]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylicacid	276.108562	2.23778	positive	enammol	pluskal_enammol_5002_H12_id
NIGWMJHCCYYCSF-UHFFFAOYSA-N	NIGWMJHCCYYCSF	NC(Cc1ccc(Cl)cc1)C(=O)O	NC(Cc1ccc(Cl)cc1)C(=O)O	Fenclonine	"Fenclonine;7424-00-2;4-Chloro-DL-phenylalanine;DL-4-Chlorophenylalanine;2-amino-3-(4-chlorophenyl)propanoic acid;p-chlorophenylalanine;Fenchlonine;Fenclonin;DL-p-Chlorophenylalanine;4-Chlorophenylalanine;DL-PCPA;DL-3-(p-Chlorophenyl)alanine;C-Pal;para-Chlorophenylalanine;CP-10188;DL-Phenylalanine, 4-chloro-;H-DL-PHE(4-CL)-OH;Alanine, 3-(4-chlorophenyl)-, DL-;p-Chloro-DL-phenylalanine;2-Amino-3-(4-chlorophenyl)propionic acid;CP 10,188;CP-10,188;NSC 77370;Phenylalanine, 4-chloro-;NSC-77370;P-chlorophenylalanine, dl-;R5J7E3L9SP;H-P-CHLORO-DL-PHE-OH;DTXSID4045139;1991-78-2;NCGC00015255-04;CP 10188;DL-PHE(4-CL)-OH;DTXCID2025139;Fencloninum [INN-Latin];Fenclonina [INN-Spanish];""(RS)-2-Amino-3-(4-chloro-phenyl)-propionic acid;H-4-Chloro-DL-Phe-OH;Fenclonine;PCPA"";CAS-7424-00-2;SR-01000075543;EINECS 231-051-9;ALANINE, 3-(p-CHLOROPHENYL)-;UNII-R5J7E3L9SP;BRN 2805758;AI3-62057;ALANINE, 3-(p-CHLOROPHENYL)-, DL-;MFCD00063065;MFCD00079675;HSDB 7747;MFCD00002601;Parachlorophenylalanine;p-CPA;Spectrum_001188;4-Chlorophenylalanine #;FENCLONINE [INN];Spectrum2_001479;Spectrum3_001766;Spectrum4_000863;Spectrum5_001312;FENCLONINE [HSDB];FENCLONINE [USAN];(y)-p-Chlorophenylalanine;(?)-p-Chlorophenylalanine;FENCLONINE [MART.];Lopac0_000286;SCHEMBL26382;BSPBio_003231;KBioGR_001525;KBioSS_001668;(+/-)-p-Chlorophenylalanine;DivK1c_000873;SPECTRUM1502162;SPBio_001437;(A+/-)-p-Chlorophenylalanine;(.+-.)-p-Chlorophenylalanine;GTPL5240;(.+/-.)-p-Chlorphenylalanine;CHEMBL1256351;(.+/-.)-p-Chlorophenylalanine;BDBM82270;HMS502L15;KBio1_000873;KBio2_001668;KBio2_004236;KBio2_006804;KBio3_002731;4-Chloro-dl-.beta.-phenylalanine;CHEBI:110187;NINDS_000873;HMS3260J14;HY-B1368;NSC77370;Tox21_110114;Tox21_500286;BBL027391;CCG-39197;s4586;STK735561;AKOS000183864;AKOS016050371;Tox21_110114_1;AB00241;AB02502;AB03058;AC-9879;CS-4900;LP00286;SDCCGSBI-0050274.P003;IDI1_000873;alpha-Amino-4-chlorobenzenepropionic acid;NCGC00015255-03;NCGC00015255-05;NCGC00015255-06;NCGC00015255-07;NCGC00015255-08;NCGC00015255-09;NCGC00015255-13;NCGC00024889-02;NCGC00024889-03;NCGC00024889-04;NCGC00024889-05;NCGC00260971-01;AS-49808;SY032852;SY035278;CAS_7424-00-2;DB-013514;DB-042539;DB-042583;AM20060839;EU-0100286;FT-0618213;FT-0618218;FT-0625406;( inverted question mark)-p-Chlorophenylalanine;C 6506;D04143;EN300-112373;N10776;AB00052283-03;AB00052283_04;J-300388;Q5443204;SR-01000075543-1;SR-01000075543-3;W-204245;BRD-A81615860-001-02-9;F2147-6563;""Fenclonine ; 2-amino-3-(4-chlorophenyl)propanoic acid"";Z317024982;2-amino-3-(4-chlorophenyl)propanoic acid hydrochloride;23633-07-0;Fenclonine Hydrochloride;Phenylalanine, 4-chloro-, hydrochloride;62DM3ZM1XT;CCRIS 8840;H-4-CHLORO-PHE-OH;D-4-CHLOROPHE;H-D-Phe(4-Cl)-OH.HCl;UNII-62DM3ZM1XT;FENCLONINE (+/-);DL-4-Chlorophenylalanine HCl;SCHEMBL16825895;DTXSID40946453;""(S)-2-Amino-3-(4-chloro-phenyl)-propionic acid;H-4Cpa-OH;L-Fenclonine;L-PCPA;H-p-Chloro-Phe-OH"";MFCD01674282;CCG-213066;P-CHLOROPHENYLALANINE HYDROCHLORIDE;DL-P-CHLOROPHENYLALANINE-HYDROCHLORIDE;FT-0771655;FT-0774060;PHENYLALANINE, 4-CHLORO, HYDROCHLORIDE;EN300-207336;4-Chlorophenylalanine--hydrogen chloride (1/1);ALANINE, 3-(P-CHLOROPHENYL)-, HYDROCHLORIDE;""2-amino-3-(4-chlorophenyl)propanoic acid;hydrochloride"";DL-4-Chlorophenylalanine HCl (H-DL-Phe(4-Cl)-OH.HCl)"	199.040006	1.23969	both	enammol	pluskal_enammol_5002_H12_id
RUKDIKJSGDVSIF-UHFFFAOYSA-N	RUKDIKJSGDVSIF	O=C(O)c1c(-c2ccccc2)ocn1	O=C(O)c1c(-c2ccccc2)ocn1	99924-18-2	99924-18-2;5-phenyl-1,3-oxazole-4-carboxylic acid;5-phenyloxazole-4-carboxylic acid;5-phenyl-4-oxazolecarboxylic acid;MFCD00105447;4-Oxazolecarboxylic acid, 5-phenyl-;5-Phenyl-oxazole-4-carboxylic acid;SDCCGMLS-0065951.P001;SCHEMBL287658;CHEMBL323921;5-phenyloxazole-4-carboxylicacid;DTXSID20379967;RUKDIKJSGDVSIF-UHFFFAOYSA-N;AKOS000123277;PS-4270;5-phenyl-1,3-oxazol-4-ylcarboxylic acid;AC-26508;BP-10662;SY015422;FT-0620751;EN300-75028;A846102;A846103;J-517914;5-phenyl-1,3-oxazole-4-carboxylic acid, AldrichCPR;Z363989738	189.042593	1.60507	missing	enammol	pluskal_enammol_5002_H12_id
WTSDEEIKBRDWIN-UHFFFAOYSA-N	WTSDEEIKBRDWIN	Cn1nnc2cccc(C(=O)O)c21	Cn1nnc2cccc(C(=O)O)c21	1312556-57-2	1312556-57-2;1-methyl-1H-1,2,3-benzotriazole-7-carboxylic acid;1-Methyl-1H-benzo[d][1,2,3]triazole-7-carboxylic acid;3-methylbenzotriazole-4-carboxylic acid;SCHEMBL2013447;DTXSID501260375;AKOS023413844;1-Methyl-1H-benzotriazole-7-carboxylic acid;EN300-175242;1-Methyl-1H-benzo[d][1,2,3]triazole-7-carboxylicacid;Z1262521112	177.053826	0.1833699999999999	both	enammol	pluskal_enammol_5002_H12_id
OFMBBWICHFTCAH-UHFFFAOYSA-N	OFMBBWICHFTCAH	CC1=C(C(=O)O)C(C)n2ncnc2N1C	CC1=C(C(=O)O)C(C)n2ncnc2N1C	4,5,7-trimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid	4,5,7-trimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid;1565321-62-1;4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid;AKOS026745314;EN300-176120;Z1638513601;4,5,7-trimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylicacid	208.096026	0.2668899999999998	both	enammol	pluskal_enammol_5002_H12_id
PZNZKQDJXMHRPL-UHFFFAOYSA-N	PZNZKQDJXMHRPL	O=C(O)Cn1cc(C(F)(F)F)ccc1=O	O=C(O)Cn1cc(C(F)(F)F)ccc1=O	308294-33-9	308294-33-9;(2-Oxo-5-trifluoromethyl-2H-pyridin-1-yl)-acetic acid;2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetic acid;[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetic acid;2-(2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)acetic acid;[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetic acid;2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid;SCHEMBL20542112;PZNZKQDJXMHRPL-UHFFFAOYSA-N;HMS1721N10;BBL029563;MFCD02073538;STK634484;AKOS000121735;AT19310;SDCCGMLS-0065477.P001;VS-09302;CS-0307459;EN300-00862;Z56800696;2-(2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)aceticacid;(2-Oxo-5-trifluoromethyl-2H-pyridin-1-yl)-acetic acid, AldrichCPR	221.029978	1.79688	both	enammol	pluskal_enammol_5002_H12_id
UGTAVVBRLPXKCV-UHFFFAOYSA-N	UGTAVVBRLPXKCV	Cn1cnc2c1c(C(=O)O)cnc2	Cn1cnc2c1c(C(=O)O)cnc2	1-Methyl-1H-imidazo[4,5-c]pyridine-7-carboxylic acid	"1-Methyl-1H-imidazo[4,5-c]pyridine-7-carboxylic acid;1784430-92-7;EN300-297859;1-Methyl-1H-imidazo[4,5-c]pyridine-7-carboxylicacid;1-methyl-1H-imidazo[4,5-c]pyridine-7-carboxylic acid hydrochloride;1989672-50-5;""1-methylimidazo[4,5-c]pyridine-7-carboxylic acid;hydrochloride"";QNJHZQUDLAPWOD-UHFFFAOYSA-N;EN300-301382;Z2517204656;1-methyl-1H-imidazo[4,5-c]pyridine-7-carboxylicacidhydrochloride;1-methyl-1H-imidazo[4,5-c]pyridine-7-carboxylic acid hydrochloride salt"	177.053826	0.1833699999999998	both	enammol	pluskal_enammol_5002_H13_id
AFISCLUAPGDWAC-UHFFFAOYSA-N	AFISCLUAPGDWAC	CC(C)(C)CNC(=O)c1ncc(C(=O)O)cc1	CC(C)(C)CNC(=O)c1ncc(C(=O)O)cc1	6-[(2,2-dimethylpropyl)carbamoyl]pyridine-3-carboxylic acid	6-[(2,2-dimethylpropyl)carbamoyl]pyridine-3-carboxylic acid;1291982-18-7;6-(2,2-dimethylpropylcarbamoyl)pyridine-3-carboxylic acid;CHEMBL3452288;AKOS010412304;CS-0262944;EN300-84383;Z763367644;6-[(2,2-dimethylpropyl)carbamoyl]pyridine-3-carboxylicacid	236.116092	1.44628	both	enammol	pluskal_enammol_5002_H13_id
VFSSZLNICXHDGH-UHFFFAOYSA-N	VFSSZLNICXHDGH	Cc1c2[nH]cc(C(=O)O)c(=O)c2cc(F)c1	Cc1c2[nH]cc(C(=O)O)c(=O)c2cc(F)c1	1065094-02-1	1065094-02-1;6-fluoro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;6-Fluoro-4-hydroxy-8-methylquinoline-3-carboxylic acid;6-fluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid;AKOS005260842;AKOS009580237;SB71233;CS-0440672;EN300-87147;Z431512394	221.048821	2.03587	missing	enammol	pluskal_enammol_5002_H13_id
KYWCUACNBIYDNL-UHFFFAOYSA-N	KYWCUACNBIYDNL	O=C(O)c1cc2ccccc2c(=O)[nH]1	O=C(O)c1cc2ccccc2c(=O)[nH]1	1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid	1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid;7509-13-9;1-oxo-2H-isoquinoline-3-carboxylic acid;1-Oxo-1,2-dihydro-isoquinoline-3-carboxylic acid;MFCD01845162;isoquinolonic acid;NSC131339;1-isoquinolonecarboxylic acid;SCHEMBL2815600;Isocarbostyril-3-carboxylic acid;DTXSID00299558;KYWCUACNBIYDNL-UHFFFAOYSA-N;HMS1701M05;Isocarbostyril -3- carboxylic acid;AC6743;hydroxyisoquinoline-3-carboxylic acid;NSC407253;AKOS000122853;AKOS008967592;CCG-195919;NSC 131339;NSC 407253;NSC-131339;NSC-407253;BS-13903;SY029385;CS-0137853;EN300-12373;1-Oxo-1,2-dihydroisoquinoline-3-carboxylicacid;A865745;Z57035552;F3207-0037;1-oxo-1,2-dihydro-isoquinoline-3-carboxylic acid, AldrichCPR;InChI=1/C10H7NO3/c12-9-7-4-2-1-3-6(7)5-8(11-9)10(13)14/h1-5H,(H,11,12)(H,13,14	189.042593	1.6430599999999995	both	enammol	pluskal_enammol_5002_H13_id
AOJJREQRLZDBAA-UHFFFAOYSA-N	AOJJREQRLZDBAA	CC(C)(C)c1nc(CC(=O)O)cs1	CC(C)(C)c1nc(CC(=O)O)cs1	2-(2-tert-butyl-1,3-thiazol-4-yl)acetic acid	2-(2-tert-butyl-1,3-thiazol-4-yl)acetic acid;1094411-96-7;2-tert-Butyl-4-thiazoleacetic acid;SCHEMBL5524100;MFCD11180931;AKOS009310075;CS-0216996;EN300-65567;2-(2-tert-butyl-1,3-thiazol-4-yl)aceticacid;Z381402878	199.0667	1.95828	positive	enammol	pluskal_enammol_5002_H13_id
HXTGUVBRTNCBSX-UHFFFAOYSA-N	HXTGUVBRTNCBSX	O=C(O)c1c[nH]cc1-c1cc2c(OCCO2)c(Cl)c1	O=C(O)c1c[nH]cc1-c1cc2c(OCCO2)c(Cl)c1	4-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylic acid	4-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylic acid;1096815-60-9;4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrole-3-carboxylic acid;AKOS009458931;CS-0263645;EN300-88604;Z415654140;4-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylicacid	279.029835	1.44495	both	enammol	pluskal_enammol_5002_H13_id
MBPJCQJAOBCJFO-UHFFFAOYSA-N	MBPJCQJAOBCJFO	CC(C)(C)OCc1ccccc1C(=O)O	CC(C)(C)OCc1ccccc1C(=O)O	2-[(tert-butoxy)methyl]benzoic acid	2-[(tert-butoxy)methyl]benzoic acid;857005-12-0;2-[(2-methylpropan-2-yl)oxymethyl]benzoic acid;2-[(tert-butoxy)methyl]benzoicacid;EN300-124914	208.109944	2.5904800000000003	missing	enammol	pluskal_enammol_5002_H13_id
AHDDRJBFJBDEPW-BDAKNGLRSA-N	AHDDRJBFJBDEPW	O=C(O)C1CC1c1ccccc1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	(1s,2s)-2-phenylcyclopropanecarboxylic acid	(1s,2s)-2-phenylcyclopropanecarboxylic acid;23020-15-7;(1S,2S)-2-phenylcyclopropane-1-carboxylic acid;Cyclopropanecarboxylic acid, 2-phenyl-, (1S,2S)-;89U9JC5NLS;(1S-trans)-2-Phenylcyclopropanecarboxylic acid;(+)-trans-2-Phenyl-1-cyclopropanecarboxylic acid;2-Phenyl-1-cyclopropanecarboxylic acid, trans-(+)-;2-Phenyl-1-cyclopropanecarboxylic acid, (1S-trans)-;MFCD12195831;UNII-89U9JC5NLS;SCHEMBL1172743;CHEMBL3786890;AKOS015892731;2-Phenylcyclopropanecarboxylic acid, trans;AS-47260;(1s,2s)-2-phenylcyclopropanecarboxylicacid;CS-0053575;(1S,2S)-2-phenyl-cyclopropanecarboxylic acid;Cyclopropanecarboxylic acid, 2-phenyl-, trans-;EN300-136518;F12973;P18274;Z1235967724	162.06808	1.81999	missing	enammol	pluskal_enammol_5002_H13_id
DACPZVLRBMREGM-UHFFFAOYSA-N	DACPZVLRBMREGM	CCc1c(C(=O)O)cnn1C1CCCC1	CCc1c(C(=O)O)cnn1C1CCCC1	1-cyclopentyl-5-ethyl-1H-pyrazole-4-carboxylic acid	1-cyclopentyl-5-ethyl-1H-pyrazole-4-carboxylic acid;1247493-90-8;1-cyclopentyl-5-ethylpyrazole-4-carboxylic acid;AKOS010518166;CS-0236707;EN300-172396;1-cyclopentyl-5-ethyl-1H-pyrazole-4-carboxylicacid;Z1824482323	208.121178	2.14938	positive	enammol	pluskal_enammol_5002_H14_id
AHDDRJBFJBDEPW-DTWKUNHWSA-N	AHDDRJBFJBDEPW	O=C(O)C1CC1c1ccccc1	O=C(O)[C@@H]1C[C@H]1c1ccccc1	939-90-2	939-90-2;trans-2-Phenylcyclopropanecarboxylic acid;(1R,2R)-2-phenylcyclopropanecarboxylic acid;trans-2-Phenyl-1-cyclopropanecarboxylic acid;trans-2-Phenylcyclopropane-1-carboxylic acid;3471-10-1;(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;Cyclopropanecarboxylic acid, 2-phenyl-, (1R,2R)-rel-;AJY6BGY81V;7696C9G4PM;NSC-40846;rac trans-2-Phenylcyclopropanecarboxylic Acid;(1R-trans)-2-Phenylcyclopropanecarboxylic acid;(-)-trans-2-Phenyl-1-cyclopropanecarboxylic acid;Cyclopropanecarboxylic acid, 2-phenyl-, (1R,2R)-;2-Phenyl-1-cyclopropanecarboxylic acid, trans-(-)-;2-Phenyl-1-cyclopropanecarboxylic acid, (1R-trans)-;MFCD15147098;EINECS 213-366-3;MFCD00001292;rac trans-2-Phenylcyclopropanecarboxylic-d5 Acid;rel-((1R,2R)-2-Phenylcyclopropanecarboxylic acid);UNII-AJY6BGY81V;SCHEMBL323824;UNII-7696C9G4PM;CHEBI:79920;AHDDRJBFJBDEPW-DTWKUNHWSA-N;DTXSID301272871;AMY23723;NSC40846;NSC 40846;AKOS015856021;DS-9427;Trans-2-Phenylcyclopropancarboxylic acid;trans-2-phenylcyclopropylcarboxylic acid;BP-12541;trans-2-phenyl-cyclopropanecarboxylic acid;Trans-2-phenylcyclopropane carboxylic acid;trans-2-phenyl -cyclopropanecarboxylic acid;CS-0058721;P0750;(1R,2R)-2-phenyl-cyclopropanecarboxylic acid;(1R,2R)-2-phenyl-cyclopropane carboxylic acid;EN300-206766;EN300-244787;trans-(-)-2-Phenyl-cyclopropanecarboxylic Acid;W13292;(1R, 2R)-2-phenyl-cyclopropane carboxylic acid;(1R,2R)-2-(phenyl)-cyclopropanecarboxylic acid;trans-(+/-)-2-Phenyl-cyclopropanecarboxylic Acid;Cyclopropanecarboxylicacid,2-phenyl-,(1R,2R)-rel-;rac-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;racemic trans-2-phenyl-cyclopropane carboxylic acid;trans-(+/-)-2-phenyl-1-cyclopropanecarboxylic acid;trans-2-Phenylcyclopropane-1-carboxylic acid, 95%;Q27149084;Z2235584851;(+/-)-TRANS-2-PHENYL-1-CYCLOPROPANECARBOXYLIC ACID;2-PHENYL-1-CYCLOPROPANECARBOXYLIC ACID, TRANS-(+/-)-	162.06808	1.81999	missing	enammol	pluskal_enammol_5002_H14_id
ZBWOJSJXEMASGM-UHFFFAOYSA-N	ZBWOJSJXEMASGM	Cc1c(-c2nc(C(C)(C)C(=O)O)cs2)ccc(F)c1	Cc1c(-c2nc(C(C)(C)C(=O)O)cs2)ccc(F)c1	2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid	2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid;1803608-34-5;AKOS033769212;EN300-214922;Z1638972458;2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoicacid	279.072928	3.130380000000001	positive	enammol	pluskal_enammol_5002_H14_id
LBDSQGPMOHWZSP-UHFFFAOYSA-N	LBDSQGPMOHWZSP	CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1	CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1	3-[(tert-butylcarbamoyl)amino]benzoic acid	3-[(tert-butylcarbamoyl)amino]benzoic acid;501679-02-3;3-(tert-butylcarbamoylamino)benzoic acid;NSC213629;SCHEMBL21116151;BVA67902;BBL031869;MFCD11171982;STL316522;3-(tert-butylcarbamamido)benzoic acid;AKOS008113380;NSC-213629;3-[(tert-butylcarbamoyl)amino]benzoicacid;VS-10809;CS-0262952;EN300-84410;Z352257062	236.116092	1.86948	both	enammol	pluskal_enammol_5002_H14_id
PDEGBONVUJDOFN-UHFFFAOYSA-N	PDEGBONVUJDOFN	Cc1c(C(=O)O)c(-c2ccc(F)cc2)no1	Cc1c(C(=O)O)c(-c2ccc(F)cc2)no1	1736-21-6	1736-21-6;3-(4-fluorophenyl)-5-methylisoxazole-4-carboxylic acid;3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid;3-(4-Fluorophenyl)-5-Methyl-4-Isoxazolecarboxylic Acid;4-Isoxazolecarboxylic acid, 3-(4-fluorophenyl)-5-methyl-;PDEGBONVUJDOFN-UHFFFAOYSA-N;SDCCGMLS-0066165.P001;SCHEMBL457706;3-(4-fluorophenyl)-5-methylisoxazol-4-carboxylic acid;DTXSID50381699;MFCD03407356;AKOS000265305;CCG-138922;AS-38321;CS-0085320;F1023;FT-0613668;EN300-33646;A18309;J-010926;3-(4-fluorophenyl)-5-methylisoxazole-4-carboxylicacid;4-Isoxazolecarboxylicacid,3-(4-fluorophenyl)-5-methyl-;Z359291934;3-(4-Fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid;3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylic acid, 97%	221.048821	1.99788	negative	enammol	pluskal_enammol_5002_H14_id
GWMBJMYQZAVSRN-SCSAIBSYSA-N	GWMBJMYQZAVSRN	CC1(C)SCC(C(=O)O)NC1=O	CC1(C)SC[C@H](C(=O)O)NC1=O	(3S)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid	(3S)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid;79438-16-7;3-Thiomorpholinecarboxylic acid, 6,6-dimethyl-5-oxo-, (S)-;C7H11NO3S;AKOS001358879;EN300-26934;AB00987528-01;Z235343043	189.045964	0.0811999999999999	both	enammol	pluskal_enammol_5002_H14_id
QOXXZTPKJWPIDK-UHFFFAOYSA-N	QOXXZTPKJWPIDK	O=C(O)Cn1nnc2ccccc21	O=C(O)Cn1nnc2ccccc21	4144-64-3	"4144-64-3;Benzotriazol-1-yl-acetic acid;2-(1H-Benzo[d][1,2,3]triazol-1-yl)acetic acid;Benzotriazol-1-ylacetic acid;1H-1,2,3-benzotriazol-1-ylacetic acid;1H-Benzotriazole-1-acetic acid;2-(benzotriazol-1-yl)acetic acid;1-Benzotriazoleacetic acid;2-(1H-1,2,3-benzotriazol-1-yl)acetic acid;MFCD00553342;1H-benzotriazol-1-ylacetic acid;1-Benzotriazolylacetic acid;Cambridge id 5185172;Oprea1_418397;Oprea1_727191;MLS000703216;SCHEMBL361654;CHEMBL1454311;DTXSID00310479;HMS2744P12;KUC107411N;(1h-benzotriazol-1-yl)acetic acid;BBL008671;NSC227393;STK317836;2-(1h-benzotriazol-1-yl)acetic acid;AKOS000121766;KSC-20-080;NSC-227393;SB37106;AS-59924;SMR000273680;SY078986;BB 0258573;CS-0060599;FT-0635153;EN300-00788;A825559;AG-690/09549018;Z57069978;F1716-0529;potassium 2-(1H-1,2,3-benzotriazol-1-yl)acetate;2138098-55-0;""potassium;2-(benzotriazol-1-yl)acetate"";EN300-701317;Potassium2-(1H-1,2,3-benzotriazol-1-yl)acetate"	177.053826	0.0874799999999995	positive	enammol	pluskal_enammol_5002_H14_id
YJVWKKKUICAWBF-UHFFFAOYSA-N	YJVWKKKUICAWBF	Cc1nc(CC(C)C)c(C(=O)O)s1	Cc1nc(CC(C)C)c(C(=O)O)s1	2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid	2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid;1226165-44-1;SCHEMBL10441283;BZB16544;AKOS022302536;CS-0221958;EN300-100814;Z1255452495;2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylicacid	199.0667	2.18409	both	enammol	pluskal_enammol_5002_H14_id
BNSWWHNOGGYQAN-UHFFFAOYSA-N	BNSWWHNOGGYQAN	CC(C)C(=O)N1CCC(C(=O)O)CC1	CC(C)C(=O)N1CCC(C(=O)O)CC1	330985-26-7	330985-26-7;1-isobutyrylpiperidine-4-carboxylic acid;1-Isobutyryl-4-piperidinecarboxylic acid;1-(2-methylpropanoyl)piperidine-4-carboxylic acid;1-ISOBUTYRYLPIPERIDINE-4-CARBOXYLICACID;SCHEMBL322431;DTXSID80588174;BNSWWHNOGGYQAN-UHFFFAOYSA-N;MFCD09043253;STK497934;AKOS000100044;SB41897;LS-09379;BB 0217133;EN300-28872;Z85885976	199.120843	0.9655999999999998	both	enammol	pluskal_enammol_5002_H15_id
GJCRWEAWEDESNZ-UHFFFAOYSA-N	GJCRWEAWEDESNZ	O=C(O)c1ccc(C2CC2)cc1	O=C(O)c1ccc(C2CC2)cc1	4-cyclopropylbenzoic acid	4-cyclopropylbenzoic acid;1798-82-9;4-Cyclopropyl-benzoic acid;benzoic acid, 4-cyclopropyl-;MFCD01069076;4-CyclopropylbenzoicAcid;NSC135139;p-cyclopropylbenzoic acid;4-cyclopropyl benzoic acid;Oprea1_233171;SCHEMBL2321634;4-CYCLOPROPYL-BENZOICACID;DTXSID20300155;GJCRWEAWEDESNZ-UHFFFAOYSA-N;STK103770;4-cyclopropylbenzoic acid, AldrichCPR;AKOS004118823;NSC-135139;NCGC00341531-01;DS-17461;SY027669;BB 0223477;CS-0043870;FT-0723721;EN300-214297;AB01332491-02;A848581;F2167-4843;Z992239742;8QM	162.06808	2.15278	missing	enammol	pluskal_enammol_5002_H15_id
MCSIVMBXRSMJAI-UHFFFAOYSA-N	MCSIVMBXRSMJAI	O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1	O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1	22086-88-0	22086-88-0;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetic acid;2-[2-(p-Chlorophenyl)oxazol-4-yl]acetic acid;AKOS022220014;EN300-69974;2-(2-(4-Chlorophenyl)oxazol-4-yl)acetic acid;2-(2-(4-Chlorophenyl)oxazol-4-yl)aceticacid;Z1123696300	237.019271	2.18737	both	enammol	pluskal_enammol_5002_H15_id
LQWDYRYUDLYQKW-UHFFFAOYSA-N	LQWDYRYUDLYQKW	Cn1cnc2c1nc(C(=O)O)cc2	Cn1cnc2c1nc(C(=O)O)cc2	3-Methyl-3H-imidazo[4,5-b]pyridine-5-carboxylic acid	"3-Methyl-3H-imidazo[4,5-b]pyridine-5-carboxylic acid;1557814-92-2;3-methylimidazo[4,5-b]pyridine-5-carboxylic acid;EN300-151652;3-Methyl-3H-imidazo[4,5-b]pyridine-5-carboxylicacid;3-methyl-3H-imidazo[4,5-b]pyridine-5-carboxylic acid hydrochloride;1803605-87-9;""3-methylimidazo[4,5-b]pyridine-5-carboxylic acid;hydrochloride"";EN300-208866;Z2092370702;3-methyl-3H-imidazo[4,5-b]pyridine-5-carboxylicacidhydrochloride"	177.053826	0.1833699999999996	positive	enammol	pluskal_enammol_5002_H15_id
KQBNORAXWCYKIR-UHFFFAOYSA-N	KQBNORAXWCYKIR	O=C(O)c1cn(-c2ccccn2)nc1	O=C(O)c1cn(-c2ccccn2)nc1	77556-50-4	77556-50-4;1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid;1-(2-Pyridinyl)-1H-pyrazole-4-carboxylic acid;1-pyridin-2-ylpyrazole-4-carboxylic Acid;1-Pyridin-2-yl-1H-pyrazole-4-carboxylic acid;CHEMBL220743;MFCD08273467;1-(2-pyridyl)pyrazole-4-carboxylic acid;SCHEMBL2160119;KQBNORAXWCYKIR-UHFFFAOYSA-N;CDA55650;BDBM50370785;CS1287;STK689784;AKOS000184470;BS-4030;AM20061505;BB 0219789;CS-0217717;FT-0761028;1-Pyridin-2-yl-1H-pyrazol-4-carboxylic acid;EN300-83170;1-(2-pyridyl)-1H-pyrazole-4-carboxylic acid;2-(pyrazol-1'-yl)pyridine-4'-carboxylic acid;1-(pyridin-2-yl)-1H-pyrazole-4-carboxylicacid;F8880-4682;Z317041818;1-(Pyridin-2-yl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	189.053826	0.7207799999999998	positive	enammol	pluskal_enammol_5002_H15_id
KCRVIJNGPBZBGH-UHFFFAOYSA-N	KCRVIJNGPBZBGH	Cc1nn(-c2ccc(F)cc2)nc1C(=O)O	Cc1nn(-c2ccc(F)cc2)nc1C(=O)O	2-(4-fluorophenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid	2-(4-fluorophenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid;338748-46-2;2-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid;SCHEMBL15603237;AKOS000349438;AT38664;CS-0249546;EN300-43851;4M-746;Z57983112;2-(4-fluorophenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylicacid	221.060055	1.11359	negative	enammol	pluskal_enammol_5002_H15_id
IZVSYFRATKXUQC-UHFFFAOYSA-N	IZVSYFRATKXUQC	O=C(O)c1cc(NC(=O)c2cccs2)c(Cl)cc1	O=C(O)c1cc(NC(=O)c2cccs2)c(Cl)cc1	379254-57-6	379254-57-6;4-Chloro-3-[(thiophene-2-carbonyl)-amino]-benzoic acid;4-chloro-3-(thiophene-2-amido)benzoic acid;4-chloro-3-(thiophene-2-carbonylamino)benzoic Acid;4-Chloro-3-(thiophene-2-carboxamido)benzoic acid;Oprea1_251982;AKOS000105274;CS-0218074;EN300-00042;4-Chloro-3-(thiophene-2-carboxamido)benzoicacid;SR-01000290368;SR-01000290368-1;Z56909724	280.991342	2.861970000000001	both	enammol	pluskal_enammol_5002_H15_id
MJAHJHYFXIFVHK-UHFFFAOYSA-N	MJAHJHYFXIFVHK	CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1	CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1	1004620-22-7	"1004620-22-7;2-(propan-2-yl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-6-carboxylic acid;2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;2-(propan-2-yl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid;SCHEMBL407862;AKOS019066865;AKOS022530548;EN300-158880;2-Isopropyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazole-6-carboxylic acid;2-Isopropyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazole-6-carboxylicacid;2-(propan-2-yl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride;1004529-30-9;2-Isopropyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazole-6-carboxylic acid hydrochloride;""2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride"";SCHEMBL439201;CS-0120139;EN300-181949;2-(propan-2-yl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylicacidhydrochloride"	208.121178	1.55847	both	enammol	pluskal_enammol_5002_H15_id
XBYIGWROPNLDQM-UHFFFAOYSA-N	XBYIGWROPNLDQM	O=C(O)c1ncc(-n2ccnc2)cc1	O=C(O)c1ncc(-n2ccnc2)cc1	5-(1H-Imidazol-1-yl)picolinic acid	5-(1H-Imidazol-1-yl)picolinic acid;1301214-63-0;5-(1H-imidazol-1-yl)pyridine-2-carboxylic acid;5-imidazol-1-ylpyridine-2-carboxylic acid;2-Pyridinecarboxylic acid, 5-(1H-imidazol-1-yl)-;SCHEMBL1895335;DTXSID001245904;BCC21463;5-(1H-Imidazol-1-yl)picolinicacid;AKOS017530764;CS-0444471;EN300-193383;5-(1H-Imidazol-1-yl)-2-pyridinecarboxylic acid;Z1262529295	189.053826	0.7207799999999998	positive	enammol	pluskal_enammol_5002_H16_id
XTOSNSUPTFBSBI-UHFFFAOYSA-N	XTOSNSUPTFBSBI	CC(=O)NC1(C(=O)O)CCCCCC1	CC(=O)NC1(C(=O)O)CCCCCC1	1-acetamidocycloheptane-1-carboxylic acid	1-acetamidocycloheptane-1-carboxylic acid;1097102-48-1;AKOS005362672;1-acetamidocycloheptane-1-carboxylicacid;CS-0244686;EN300-28878;Z278082098	199.120843	1.3000999999999994	both	enammol	pluskal_enammol_5002_H16_id
SHYXTVRNKAUFPL-UHFFFAOYSA-N	SHYXTVRNKAUFPL	Cc1nnc2ccc(C(=O)O)cn12	Cc1nnc2ccc(C(=O)O)cn12	3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid	3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;1031619-88-1;SCHEMBL17232811;DTXSID90650755;3-Methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylicacid;3-Methyl[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;MFCD07376944;AKOS005208166;KS-7683;SY042885;CS-0139091;EN300-60836;VU0422004-2;F3382-6008;Z955123484	177.053826	0.41229	both	enammol	pluskal_enammol_5002_H16_id
GHVXGPSXLSMPMA-UHFFFAOYSA-N	GHVXGPSXLSMPMA	O=C(O)c1c(C(F)F)nco1	O=C(O)c1c(C(F)F)nco1	4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid	4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid;1849376-53-9;AKOS033982902;AT13242;EN300-318280;4-(difluoromethyl)-1,3-oxazole-5-carboxylicacid;4-(DIFLUOROMETHYL)OXAZOLE-5-CARBOXYLIC ACID;Z2692095041	163.008099	1.20098	both	enammol	pluskal_enammol_5002_H16_id
FLXJVBVLFGMUSJ-UHFFFAOYSA-N	FLXJVBVLFGMUSJ	O=C(O)Cc1csc(-c2ccco2)n1	O=C(O)Cc1csc(-c2ccco2)n1	[2-(2-furyl)-1,3-thiazol-4-yl]acetic acid	[2-(2-furyl)-1,3-thiazol-4-yl]acetic acid;886504-88-7;2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid;MFCD06739828;[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid;2-(2-(Furan-2-yl)thiazol-4-yl)acetic acid;BBL030647;STK647563;AKOS005175245;VS-09949;2-(2-(Furan-2-yl)thiazol-4-yl)aceticacid;EN300-29578;Z228589452	209.014664	1.5954700000000002	positive	enammol	pluskal_enammol_5002_H16_id
LSDGCYGSFJXEKI-UHFFFAOYSA-N	LSDGCYGSFJXEKI	O=C(O)c1cn(Cc2cc(F)ccc2)nn1	O=C(O)c1cn(Cc2cc(F)ccc2)nn1	1-(3-fluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(3-fluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid;1260912-27-3;1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid;1-[(3-fluorophenyl)methyl]triazole-4-carboxylic acid;MFCD16674246;STL081203;AKOS005712003;BS-11662;EN300-106975;1-(3-fluorobenzyl)-1H-1,2,3-triazole-4-carboxylicacid;F2157-0846;Z931062640	221.060055	1.05428	both	enammol	pluskal_enammol_5002_H16_id
RJOVVWOESCKFGX-UHFFFAOYSA-N	RJOVVWOESCKFGX	CC(C)(C(=O)O)c1csc(-c2c(F)ccc(F)c2)n1	CC(C)(C(=O)O)c1csc(-c2c(F)ccc(F)c2)n1	2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid	2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid;1803581-34-1;AKOS033777699;EN300-215019;Z1638972534;2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoicacid	283.047856	3.0157700000000007	both	enammol	pluskal_enammol_5002_H16_id
DKFZXXPYPJEKOG-UHFFFAOYSA-N	DKFZXXPYPJEKOG	O=C(O)c1cnc(Cc2ccccc2F)s1	O=C(O)c1cnc(Cc2ccccc2F)s1	2-[(2-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid	2-[(2-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid;1018297-66-9;SCHEMBL20894099;AKOS010814777;CS-0235147;EN300-153310;Z825739696;2-[(2-fluorophenyl)methyl]-1,3-thiazole-5-carboxylicacid	237.025978	2.40707	both	enammol	pluskal_enammol_5002_H16_id
IZPMTGWZPCZFNW-UHFFFAOYSA-N	IZPMTGWZPCZFNW	Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1	Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1	5134-62-3	5134-62-3;1-(Toluene-4-sulfonyl)-piperidine-3-carboxylic acid;1-tosylpiperidine-3-carboxylic acid;1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid;1-[(4-methylphenyl)sulfonyl]piperidine-3-carboxylic acid;1-(4-methylbenzenesulfonyl)piperidine-3-carboxylic acid;Oprea1_152560;Oprea1_278793;SCHEMBL7308664;1-[(4-methylphenyl)sulfonyl]-3-piperidinecarboxylic acid;DTXSID70377857;HMS1646A17;1-Tosyl-3-piperidinecarboxylic acid;MFCD00724055;STK501950;AKOS000112100;AKOS016039062;LS-02272;BB 0238612;CS-0038335;FT-0635553;EN300-00361;W12604;AF-399/34463039;SR-01000420258;SR-01000420258-1;1-(4-methylphenylsulfonyl)piperidine-3-carboxylic acid;1-(Toluene-4-sulfonyl)-piperidine-3-carboxyli c acid;N-Tris(Hydroxymethy)methyl-3-aminopropanesulfonic acid;Z45543254;F0306-0036;1-(4-Methylbenzene-1-sulfonyl)piperidine-3-carboxylic acid	283.087829	1.3176	both	enammol	pluskal_enammol_5002_H17_id
IZFSQLGLFJHCDL-UHFFFAOYSA-N	IZFSQLGLFJHCDL	O=C(O)c1c2ccoc2ccn1	O=C(O)c1c2ccoc2ccn1	furo[3,2-c]pyridine-4-carboxylic acid	furo[3,2-c]pyridine-4-carboxylic acid;190957-82-5;Furo[3,2-c]pyridine-4-carboxylicacid;Furo[3,2-c]pyridine-4-carboxylic acid (9CI);SCHEMBL12985283;DTXSID40442001;MFCD11869927;AKOS022714428;SY005619;CS-0087980;C77574;EN300-305118;Z1255435919	163.026943	1.04287	positive	enammol	pluskal_enammol_5002_H17_id
RIRGICPHIMIPQF-UHFFFAOYSA-N	RIRGICPHIMIPQF	Cc1nc(-c2cc(C(=O)O)co2)cs1	Cc1nc(-c2cc(C(=O)O)co2)cs1	5-(2-methyl-1,3-thiazol-4-yl)furan-3-carboxylic acid	5-(2-methyl-1,3-thiazol-4-yl)furan-3-carboxylic acid;1240526-58-2;CHEMBL3453042;AKOS012099581;CS-0256998;EN300-65785;5-(2-methyl-1,3-thiazol-4-yl)furan-3-carboxylicacid;Z1021461272	209.014664	1.92028	positive	enammol	pluskal_enammol_5002_H17_id
HBAONQJODJLDTG-UHFFFAOYSA-N	HBAONQJODJLDTG	O=C(O)c1ccccc1-n1ccnn1	O=C(O)c1ccccc1-n1ccnn1	2-(1H-1,2,3-TRIAZOL-1-YL)BENZOIC ACID	2-(1H-1,2,3-TRIAZOL-1-YL)BENZOIC ACID;1085458-53-2;2-(triazol-1-yl)benzoic acid;MFCD20486487;SCHEMBL1586766;CHEMBL4436865;DTXSID80629859;HBAONQJODJLDTG-UHFFFAOYSA-N;AKOS022913827;PB16875;2-[1,2,3]triazol-1-yl-benzoic acid;AS-34465;SY042200;CS-0052329;FT-0749634;EN300-134056;2-(1H-1,2,3-TRIAZOL-1-YL)BENZOICACID;A895246;Z1262517341	189.053826	0.7207799999999998	both	enammol	pluskal_enammol_5002_H17_id
IRPJOTVJWOFFBR-UHFFFAOYSA-N	IRPJOTVJWOFFBR	Cn1nnc2c1cc(C(=O)O)cc2	Cn1nnc2c1cc(C(=O)O)cc2	147137-39-1	147137-39-1;1-methyl-1H-benzo[d][1,2,3]triazole-6-carboxylic acid;1-methyl-1H-1,2,3-benzotriazole-6-carboxylic acid;3-methylbenzotriazole-5-carboxylic acid;SCHEMBL1256199;IRPJOTVJWOFFBR-UHFFFAOYSA-N;AKOS017532354;1-Methyl-1H-benzotriazole-6-carboxylic acid;3-Methyl-3H-benzotriazole-5-carboxylic acid;CS-0446938;EN300-133390;1-methyl-1H-benzo[d][1,2,3]triazole-6-carboxylicacid;Z1262555909	177.053826	0.1833699999999998	both	enammol	pluskal_enammol_5002_H17_id
JXEHYXKQIRBXDX-UHFFFAOYSA-N	JXEHYXKQIRBXDX	CN(CC(=O)O)c1ncc(Cl)cc1	CN(CC(=O)O)c1ncc(Cl)cc1	2-[(5-chloropyridin-2-yl)(methyl)amino]acetic acid	"2-[(5-chloropyridin-2-yl)(methyl)amino]acetic acid;954586-75-5;2-[(5-chloropyridin-2-yl)-methylamino]acetic acid;[(5-chloropyridin-2-yl)(methyl)amino]acetic acid;AKOS000146810;EN300-38949;2-[(5-chloropyridin-2-yl)(methyl)amino]aceticacid;Z275027142;2-[(5-chloropyridin-2-yl)(methyl)amino]acetic acid hydrochloride;1955540-03-0;""2-[(5-chloropyridin-2-yl)-methylamino]acetic acid;hydrochloride"";EN300-300304;2-[(5-chloropyridin-2-yl)(methyl)amino]aceticacidhydrochloride"	200.035255	0.8751899999999999	both	enammol	pluskal_enammol_5002_H17_id
AEXWTPJOQWLAFH-UHFFFAOYSA-N	AEXWTPJOQWLAFH	Cc1c(C(=O)O)nnn1-c1ccc(F)cc1	Cc1c(C(=O)O)nnn1-c1ccc(F)cc1	887035-89-4	887035-89-4;1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1-(4-Fluorophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid;1-(4-Fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid;1-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid;MFCD07397776;MLS-0111567.0001;SCHEMBL3402693;CHEMBL1608691;BDBM45780;cid_6494334;DTXSID60424642;AEXWTPJOQWLAFH-UHFFFAOYSA-N;HMS3434L20;STL139307;AKOS000301635;BS-3099;CCG-126764;AC-23624;SY014319;BB 0242697;CS-0247048;FT-0721334;EN300-35477;A861553;1-(4-fluorophenyl)-5-methyl-4-triazolecarboxylic acid;1-(4-fluorophenyl)-5-methyl-triazole-4-carboxylic acid;Z235333751;1-(4-Fluoro-phenyl)-5-methyl-1H-[1,2,3]triazol e-4-carboxylic acid	221.060055	1.11359	positive	enammol	pluskal_enammol_5002_H17_id
CRJSAVSSWSJYLR-UHFFFAOYSA-N	CRJSAVSSWSJYLR	O=C(O)c1cnc(Cc2ccc(F)cc2)s1	O=C(O)c1cnc(Cc2ccc(F)cc2)s1	2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid	2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid;1094230-04-2;SCHEMBL8345339;AKOS008124333;CS-0257091;EN300-66055;Z385373276;2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylicacid	237.025978	2.407070000000001	both	enammol	pluskal_enammol_5002_H17_id
BVBOJSLEUHHRNY-UHFFFAOYSA-N	BVBOJSLEUHHRNY	Cc1nc(C(=O)O)nn1-c1ccc(Cl)cc1	Cc1nc(C(=O)O)nn1-c1ccc(Cl)cc1	1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid	1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid;103058-60-2;1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic Acid;HMS1784O15;MFCD00173066;AKOS001187833;12G-370S;BB 0239029;CS-0234989;EN300-15149;AB00744767-01;AP-501/43386247;Z118308194;1-(4-Chloro-phenyl)-5-methyl-1H-[1,2,4]triazo le-3-carboxylic acid	237.030504	1.62789	positive	enammol	pluskal_enammol_5002_H18_id
QCNDLFQKKMPZKH-UHFFFAOYSA-N	QCNDLFQKKMPZKH	O=C(O)c1ccc(-n2cnnc2)cc1	O=C(O)c1ccc(-n2cnnc2)cc1	4-(4H-1,2,4-triazol-4-yl)benzoic acid	4-(4H-1,2,4-triazol-4-yl)benzoic acid;157069-48-2;4-(1,2,4-triazol-4-yl)benzoic acid;4-[1,2,4]Triazol-4-yl-benzoic acid;MFCD06654839;Benzoic acid, 4-(4H-1,2,4-triazol-4-yl)-;YSWG079;F2167-0140;SCHEMBL1664108;DTXSID80390355;QCNDLFQKKMPZKH-UHFFFAOYSA-N;AMY12178;BBL030566;STK667344;AKOS000112636;3-BIPHENYL-2-CHLORO-ACETICACID;4-(4-carboxyphenyl)-1,2,4-triazole;s12291;AS-64508;SY179927;4-(4H-1,2,4-triazol-4-yl)benzoicacid;BB 0254522;CS-0110917;T3788;EN300-62433;A921341;4-(4H-1,2,4-Triazol-4-yl)benzoic acid, AldrichCPR;Z970090412	189.053826	0.7207799999999998	both	enammol	pluskal_enammol_5002_H18_id
UZNKRPSOIPMUBF-UHFFFAOYSA-N	UZNKRPSOIPMUBF	O=C(O)C1CNCc2ccccc21	O=C(O)C1CNCc2ccccc21	1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid	1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid;116140-19-3;1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid;4-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-;4-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-;SCHEMBL1338359;DTXSID60578770;4-tetrahydroisoquinoline carboxylic;MFCD08236715;AKOS009132748;SB30946;BS-13826;CS-0134482;FT-0646866;EN300-31791;E85822;1,2,3,4-tetrahydroisoquinoline-4-carboxylicacid;4-Isoquinolinecarboxylicacid,1,2,3,4-tetrahydro-;A803562;J-003388;Z255149970;1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid, AldrichCPR	177.078979	0.8485799999999997	positive	enammol	pluskal_enammol_5002_H18_id
FRNTUFQKHQMLSE-UHFFFAOYSA-N	FRNTUFQKHQMLSE	O=C(O)c1cc2c(cc1)nco2	O=C(O)c1cc2c(cc1)nco2	benzo[d]oxazole-6-carboxylic acid	"benzo[d]oxazole-6-carboxylic acid;154235-77-5;1,3-benzoxazole-6-carboxylic acid;6-Benzoxazolecarboxylic acid;Benzoxazole-6-carboxylic Acid;MFCD09954949;6-Benzoxazolecarboxylicacid;benzo [d] oxazole-6-carboxylic acid;SCHEMBL3492945;DTXSID60623810;FRNTUFQKHQMLSE-UHFFFAOYSA-N;1,3-benzoxazol-6-carboxylic acid;1-3-Benzoxazole-6-carboxylic acid;CS-D0343;AKOS006238817;PB47425;AC-29656;SY018731;TS-02167;FT-0732873;EN300-66044;benzo[d]oxazole-6-carboxylic acid, AldrichCPR;A809514;W-205762;F2135-1160;Z1033256932;""1,3-benzoxazole-6-carboxylic acid;Benzoxazole-6-carboxylic Acid"""	163.026943	1.04287	missing	enammol	pluskal_enammol_5002_H18_id
GCWLCINIEOOJGU-UHFFFAOYSA-N	GCWLCINIEOOJGU	Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1	Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1	1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid	1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid;144630-15-9;1-Tosylpiperidine-2-carboxylic acid;1-(4-methylbenzenesulfonyl)piperidine-2-carboxylic acid;1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid;1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylic acid;1-(toluene-4-sulfonyl)piperidine-2-carboxylic acid;N-tosyl pipecolic acid;Oprea1_123911;Oprea1_617235;MLS000715925;CHEMBL1335057;1-Tosylpiperidine-2-carboxylicacid;HMS1621L15;HMS2629H18;MFCD00726296;STK266610;AKOS000121804;AKOS016039073;LS-09382;SMR000277442;CS-0307441;EN300-00362;AF-399/34463036;1-(4-methylphenylsulfonyl)piperidine-2-carboxylic acid;Z45547096;1-[(4-methylphenyl)sulfonyl]-2-piperidinecarboxylic acid	283.087829	1.4601	both	enammol	pluskal_enammol_5002_H18_id
VLTACRKNEWKDEZ-UHFFFAOYSA-N	VLTACRKNEWKDEZ	Cc1c(-n2cc(C(=O)O)nn2)ccc(F)c1	Cc1c(-n2cc(C(=O)O)nn2)ccc(F)c1	1-(4-fluoro-2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(4-fluoro-2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;1042604-81-8;1-(4-fluoro-2-methylphenyl)triazole-4-carboxylic acid;[1,2,3]triazole-4-carboxylic acid;MFCD11168167;1-(4-Fluoro-2-methyl-phenyl)-1H-;AKOS009208844;BS-11074;CS-0225356;EN300-123529;F2157-0848;Z336085840;1-(4-fluoro-2-methylphenyl)-1H-1,2,3-triazole-4-carboxylicacid;1-(4-Fluoro-2-methyl-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid	221.060055	1.11359	positive	enammol	pluskal_enammol_5002_H18_id
SNUNRNLGUCRYRU-UHFFFAOYSA-N	SNUNRNLGUCRYRU	O=C(O)c1cc(-c2ccccc2)nnc1	O=C(O)c1cc(-c2ccccc2)nnc1	6-phenylpyridazine-4-carboxylic acid	6-phenylpyridazine-4-carboxylic acid;1425498-70-9;SCHEMBL24499479;6-phenylpyridazine-4-carboxylicacid;AKOS022694486;EN300-157992;F8889-1213;Z1509643865	200.058577	1.4070699999999998	both	enammol	pluskal_enammol_5002_H18_id
PJHFELNJKKGZHO-UHFFFAOYSA-N	PJHFELNJKKGZHO	Cn1c(C(=O)O)c(Cl)c2ccccc21	Cn1c(C(=O)O)c(Cl)c2ccccc21	3-chloro-1-methyl-1H-indole-2-carboxylic acid	3-chloro-1-methyl-1H-indole-2-carboxylic acid;1043420-84-3;3-chloro-1-methylindole-2-carboxylic acid;SCHEMBL7482958;AKOS022225576;CS-0248099;EN300-39111;Z382685316	209.024356	2.04677	negative	enammol	pluskal_enammol_5002_H18_id
WGNBQRMKJSODLB-UHFFFAOYSA-N	WGNBQRMKJSODLB	O=C(O)c1cnnn1-c1ccccc1	O=C(O)c1cnnn1-c1ccccc1	15966-72-0	15966-72-0;1-PHENYL-1H-1,2,3-TRIAZOLE-5-CARBOXYLIC ACID;3-phenyltriazole-4-carboxylic Acid;CHEMBL2071027;3-PHENYL-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID;1H-1,2,3-Triazole-5-carboxylic acid, 1-phenyl-;SCHEMBL2077909;DTXSID50384322;WGNBQRMKJSODLB-UHFFFAOYSA-N;BDBM50390941;MFCD00179922;AKOS002675810;AB04414;BS-35748;CS-0237294;FT-0740370;EN300-181712;3-phenyl-3H-[1,2,3]triazole-4-carboxylic acid;1-PHENYL-1H-1,2,3-TRIAZOLE-5-CARBOXYLICACID;Z445227768	189.053826	0.72078	both	enammol	pluskal_enammol_5002_H19_id
ITTLCXKIZYAWOY-UHFFFAOYSA-N	ITTLCXKIZYAWOY	CNC(C(=O)O)c1c(F)cc(F)cc1	CNC(C(=O)O)c1c(F)cc(F)cc1	2-(2,4-difluorophenyl)-2-(methylamino)acetic acid	2-(2,4-difluorophenyl)-2-(methylamino)acetic acid;1218699-19-4;(2,4-difluorophenyl)(methylamino)acetic acid;MFCD12047907;AKOS005265290;BS-12590;EN300-97259;Z446011624	201.060135	1.2551899999999998	positive	enammol	pluskal_enammol_5002_H19_id
VWAYHOTULMZDBG-UHFFFAOYSA-N	VWAYHOTULMZDBG	Cc1c(C(=O)O)cc(S(=O)(=O)N2CCCCC2)cc1	Cc1c(C(=O)O)cc(S(=O)(=O)N2CCCCC2)cc1	2-methyl-5-(piperidin-1-ylsulfonyl)benzoic acid	2-methyl-5-(piperidin-1-ylsulfonyl)benzoic acid;329908-47-6;2-methyl-5-(piperidine-1-sulfonyl)benzoic acid;2-methyl-5-piperidin-1-ylsulfonylbenzoic acid;IFLab1_005851;Oprea1_363889;SCHEMBL4717672;HMS1428J21;MFCD01417119;STK807338;AKOS000118696;AKOS024348784;IDI1_011254;LS-10579;CS-0307816;FT-0770136;EN300-08056;2-methyl-5-(piperidin-1-ylsulfonyl)benzoicacid;SR-01000211935;SR-01000211935-1;Z53033936;F1444-0003	283.087829	1.6503900000000002	both	enammol	pluskal_enammol_5002_H19_id
UIVYUTLYDWQGPA-UHFFFAOYSA-N	UIVYUTLYDWQGPA	O=C(O)c1cccc2c1CCNC2	O=C(O)c1cccc2c1CCNC2	1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid	"1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid;1044764-16-0;1,2,3,4-Tetrahydro-isoquinoline-5-carboxylic acid;SCHEMBL2329950;DTXSID80653013;MFCD10703577;AKOS006303692;SB30359;CS-0373040;EN300-131305;1,2,3,4-tetrahydroisoquinoline-5-carboxylicacid;1203579-50-3;1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid hydrochloride;1,2,3,4-Tetrahydro-isoquinoline-5-carboxylic acid hydrochloride;1,2,3,4-Tetrahydroisoquinoline-5-carboxylic acid HCl;""1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid;hydrochloride"";CS-D0367;MFCD14702500;AKOS024462510;SB31692;AS-30938;EN300-135059;Z1665033336;1,2,3,4-Tetrahydroisoquinoline-5-carboxylicacidhydrochloride"	177.078979	0.86637	positive	enammol	pluskal_enammol_5002_H19_id
GPFSEEDIHPNMTR-UHFFFAOYSA-N	GPFSEEDIHPNMTR	Cc1cc(-n2cc(C(=O)O)nn2)cc(F)c1	Cc1cc(-n2cc(C(=O)O)nn2)cc(F)c1	1-(3-fluoro-5-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(3-fluoro-5-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;1511171-91-7;1-(3-fluoro-5-methylphenyl)triazole-4-carboxylic acid;AKOS017600124;EN300-188503;Z1295857651;1-(3-fluoro-5-methylphenyl)-1H-1,2,3-triazole-4-carboxylicacid	221.060055	1.11359	both	enammol	pluskal_enammol_5002_H19_id
ZOESYPWVCKOZBH-UHFFFAOYSA-N	ZOESYPWVCKOZBH	O=C(O)c1cnc2nc[nH]c2c1	O=C(O)c1cnc2nc[nH]c2c1	3H-IMIDAZO[4,5-B]PYRIDINE-6-CARBOXYLIC ACID	3H-IMIDAZO[4,5-B]PYRIDINE-6-CARBOXYLIC ACID;24638-31-1;1H-imidazo[4,5-b]pyridine-6-carboxylic acid;MFCD06254751;3H-Imidazo[4,5-b]pyridine-6-carboxylicacid;SCHEMBL202921;DTXSID20406227;ZOESYPWVCKOZBH-UHFFFAOYSA-N;AMY13948;STL227858;AKOS000320624;AKOS022180070;SB10457;DS-16863;SY102163;CS-0043855;EN300-121096;A877849;Z1539988083;3H-Imidazo[4,5-b]pyridine-6-carboxylic acid, AldrichCPR	163.038176	0.1729699999999998	both	enammol	pluskal_enammol_5002_H19_id
LFEXQNUUUHXDEE-UHFFFAOYSA-N	LFEXQNUUUHXDEE	Cc1c(C(=O)O)nnn1-c1ccccc1Cl	Cc1c(C(=O)O)nnn1-c1ccccc1Cl	99074-45-0	99074-45-0;1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1-(2-CHLOROPHENYL)-5-METHYL-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID;1-(2-chlorophenyl)-5-methyltriazole-4-carboxylic acid;AN-664/14507036;DTXSID30356941;1-(2-Chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid;1-(2-Chloro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid;AKOS002676733;CS-0258009;EN300-68826;Z381397824	237.030504	1.62789	positive	enammol	pluskal_enammol_5002_H19_id
WPRROOODTALIEZ-UHFFFAOYSA-N	WPRROOODTALIEZ	Cn1cc(-c2nc(C(=O)O)cs2)cn1	Cn1cc(-c2nc(C(=O)O)cs2)cn1	1152605-07-6	1152605-07-6;2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxylic acid;2-(1-methyl-1H-pyrazol-4-yl)thiazole-4-carboxylic acid;2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid;SCHEMBL1815261;WPRROOODTALIEZ-UHFFFAOYSA-N;AKOS009312063;CS-0249628;EN300-44153;AB00997144-01;2-(1-methyl-1H-pyrazol-4-yl)thiazole-4-carboxylicacid;Z381355626	209.025897	0.80707	positive	enammol	pluskal_enammol_5002_H19_id
JOLHBBPHSNWWQF-UHFFFAOYSA-N	JOLHBBPHSNWWQF	O=C(O)C1(c2ccncc2)CCC1	O=C(O)C1(c2ccncc2)CCC1	1211594-47-6	"1211594-47-6;1-(PYRIDIN-4-YL)CYCLOBUTANE-1-CARBOXYLIC ACID;1-(PYRIDIN-4-YL)CYCLOBUTANECARBOXYLIC ACID;1-pyridin-4-ylcyclobutane-1-carboxylic acid;AKOS006308992;AB63429;CS-0287936;FT-0703725;EN300-262806;F53799;1-(PYRIDIN-4-YL)CYCLOBUTANE-1-CARBOXYLICACID;sodium 1-(pyridin-4-yl)cyclobutane-1-carboxylate;1989659-71-3;""sodium;1-pyridin-4-ylcyclobutane-1-carboxylate"";EN300-302125;sodium1-(pyridin-4-yl)cyclobutane-1-carboxylate;Z2520731318"	177.078979	1.53319	missing	enammol	pluskal_enammol_5002_H20_id
YAFCYESBJWJEMX-UHFFFAOYSA-N	YAFCYESBJWJEMX	CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1	CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1	75810-53-6	75810-53-6;2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid;2-(4-FLUORO-PHENYL)-1-METHYL-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID;(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-3-pyrrolidinecarboxylic acid;SCHEMBL11491669;DTXSID601170175;AKOS013383164;EN300-119240;Z1188445131;2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylicacid;3-Pyrrolidinecarboxylic acid, 2-(4-fluorophenyl)-1-methyl-5-oxo-	237.080121	1.37499	both	enammol	pluskal_enammol_5002_H20_id
XVZWLQXESCERMO-UHFFFAOYSA-N	XVZWLQXESCERMO	CC(N)(C(=O)O)c1c(F)ccc(F)c1	CC(N)(C(=O)O)c1c(F)ccc(F)c1	2-amino-2-(2,5-difluorophenyl)propanoic acid	2-amino-2-(2,5-difluorophenyl)propanoic acid;1134619-17-2;2-(2,5-difluorophenyl)alanine;MFCD09940813;AKOS000184271;AKOS022474995;BS-12171;2-amino-2-(2,5-difluorophenyl)propanoicacid;EN300-65406;Z317024830;2-(2,5-Difluorophenyl)alanine (H-DL-aMePhg(2,5-diF)-OH)	201.060135	1.1685900000000002	positive	enammol	pluskal_enammol_5002_H20_id
IRCKAWIBTUJQID-UHFFFAOYSA-N	IRCKAWIBTUJQID	O=C(O)c1cn2ccnc2nc1	O=C(O)c1cn2ccnc2nc1	IMIDAZO[1,2-A]PYRIMIDINE-6-CARBOXYLIC ACID	IMIDAZO[1,2-A]PYRIMIDINE-6-CARBOXYLIC ACID;944896-64-4;MFCD10698088;Imidazo[1,2-a]pyrimidine-6-carboxylicacid;SCHEMBL156974;IRCKAWIBTUJQID-UHFFFAOYSA-N;AMY18757;AKOS006302737;AB61246;DS-13990;SY119067;CS-0035932;FT-0749627;EN300-147397;A916738;Z1198278439	163.038176	0.1585799999999997	both	enammol	pluskal_enammol_5002_H20_id
ACFQGTMTFLDFLP-UHFFFAOYSA-N	ACFQGTMTFLDFLP	O=C(O)c1nn(-c2ccccc2)cn1	O=C(O)c1nn(-c2ccccc2)cn1	1-Phenyl-1H-1,2,4-triazole-3-carboxylic acid	1-Phenyl-1H-1,2,4-triazole-3-carboxylic acid;24036-63-3;1-PHENYL-1H-[1,2,4]TRIAZOLE-3-CARBOXYLIC ACID;1-Phenyl-1,2,4-triazole-3-carboxylic acid;1-Phenyl-1H-1,2,4-triazole-3-carboxylicacid;SCHEMBL3529890;DTXSID10487540;ACFQGTMTFLDFLP-UHFFFAOYSA-N;MFCD09260327;AKOS006331600;CCG-129351;AS-66264;CS-0036149;FT-0648503;EN300-124219;1-phenyl-1H-[1,2,4]-triazole-3-carboxylic acid;J-505055;Z1198187112;1-Phenyl-1H-[1,2,4]triazole-3-carboxylic acid, AldrichCPR	189.053826	0.7207799999999998	positive	enammol	pluskal_enammol_5002_H20_id
OQNLOMPHYCOESK-UHFFFAOYSA-N	OQNLOMPHYCOESK	CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O	CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O	2-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid	2-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid;747411-08-1;2-(2-methylpiperidin-1-yl)sulfonylbenzoic acid;HMS1755N01;AKOS000116867;AKOS017268972;CS-0221560;EN300-09456;2-[(2-methylpiperidin-1-yl)sulfonyl]benzoicacid;SR-01000052220;SR-01000052220-1;Z56979287	283.087829	1.7851800000000002	both	enammol	pluskal_enammol_5002_H20_id
RPZCAXYQGBHIEY-UHFFFAOYSA-N	RPZCAXYQGBHIEY	Cn1cc(-c2ncc(C(=O)O)s2)cn1	Cn1cc(-c2ncc(C(=O)O)s2)cn1	1035235-01-8	1035235-01-8;2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxylic acid;2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid;SCHEMBL3586578;AKOS008124374;CS-0260426;FT-0719693;EN300-75157;Z385373494;2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxylicacid	209.025897	0.80707	both	enammol	pluskal_enammol_5002_H20_id
OJLHCDSLZDJBKE-UHFFFAOYSA-N	OJLHCDSLZDJBKE	COc1c(OC)c2c(cc1)[nH]c(C(=O)O)c2	COc1c(OC)c2c(cc1)[nH]c(C(=O)O)c2	4,5-Dimethoxy-1H-indole-2-carboxylic acid	4,5-Dimethoxy-1H-indole-2-carboxylic acid;50536-49-7;MFCD02664472;1H-Indole-2-carboxylic acid, 4,5-dimethoxy-;1H-Indole-2-carboxylicacid, 4,5-dimethoxy-;4,5-dimethoxyindole-2-carboxylic acid;SCHEMBL6240318;DTXSID50358644;BBL012774;STK776280;AKOS000505599;RS-0332;SY151978;BB 0220512;EN300-15090;D93280;A871525;SR-01000326715;SR-01000326715-1	221.068808	0.4753499999999997	both	enammol	pluskal_enammol_5002_H20_id
QTHUDHJDZIPGGF-UHFFFAOYSA-N	QTHUDHJDZIPGGF	CCn1nnc(C(=O)O)c1C(F)(F)F	CCn1nnc(C(=O)O)c1C(F)(F)F	1-ethyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid	1-ethyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;1267110-06-4;1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid;SCHEMBL23130811;QTHUDHJDZIPGGF-UHFFFAOYSA-N;AKOS022445154;AT23375;CS-0263941;EN300-91000;Z1259400766;1-ethyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylicacid	209.041211	0.9055799999999998	negative	enammol	pluskal_enammol_5002_H21_id
BYJJAUVSLQFDRY-UHFFFAOYSA-N	BYJJAUVSLQFDRY	O=C(O)c1ncc2cnccn12	O=C(O)c1ncc2cnccn12	imidazo[1,5-a]pyrazine-3-carboxylic acid	imidazo[1,5-a]pyrazine-3-carboxylic acid;1517097-34-5;EN300-221882;potassium imidazo[1,5-a]pyrazine-3-carboxylate;1909309-23-4;potassiumimidazo[1,5-a]pyrazine-3-carboxylate;EN300-267471	163.038176	0.1585799999999999	missing	enammol	pluskal_enammol_5002_H21_id
HLGLVJXDNAWXLZ-UHFFFAOYSA-N	HLGLVJXDNAWXLZ	O=C(O)C1CC(=O)N(Cc2ccccc2F)C1	O=C(O)C1CC(=O)N(Cc2ccccc2F)C1	845546-24-9	845546-24-9;1-(2-fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid;1-(2-Fluoro-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid;MFCD08164334;SCHEMBL8295183;DTXSID10586441;BBL018003;STK503271;AKOS000111854;AKOS016045372;BS-4451;BB 0239321;CS-0205477;EN300-186489;1-(2-fluorobenzyl)-5-oxopyrrolidine-3-carboxylicacid;1-(2-Fluorobenzyl)-5-oxo-pyrrolidine-3-carboxylic acid;F6660-4511;Z240089714;1-(2-Fluoro-benzyl)-5-oxo-pyrrolidine-3-carb oxylic acid	237.080121	1.20409	both	enammol	pluskal_enammol_5002_H21_id
QVRRFSGTYXPKNT-UHFFFAOYSA-N	QVRRFSGTYXPKNT	O=C(O)c1ncc2CCCCc2c1	O=C(O)c1ncc2CCCCc2c1	5,6,7,8-tetrahydroisoquinoline-3-carboxylic acid	5,6,7,8-tetrahydroisoquinoline-3-carboxylic acid;26862-56-6;5,6,7,8-tetrahydro-isoquinoline-3-carboxylic acid;SCHEMBL13284382;BBA86256;AKOS023401853;SB36301;EN300-135607;5,6,7,8-tetrahydroisoquinoline-3-carboxylicacid;Z1255458611	177.078979	1.49447	positive	enammol	pluskal_enammol_5002_H21_id
XAJPMFUAJFQIIT-UHFFFAOYSA-N	XAJPMFUAJFQIIT	NC(C(=O)O)c1cc2ccccc2cc1	NC(C(=O)O)c1cc2ccccc2cc1	33741-78-5	33741-78-5;2-amino-2-(naphthalen-2-yl)acetic acid;AMINO-NAPHTHALEN-2-YL-ACETIC ACID;amino(naphthalen-2-yl)acetic acid;2-amino-2-naphthalen-2-ylacetic acid;2-(NAPHTHALEN-2-YL)-DL-GLYCINE;MFCD02662462;SCHEMBL159191;SCHEMBL10077531;XAJPMFUAJFQIIT-UHFFFAOYSA-N;BBL008188;STK088734;AKOS000184033;AKOS016343607;AB11993;AB30494;AB33270;AS-36003;2-AMINO-2-(2-NAPHTHYL)ACETIC ACID;BB 0249667;CS-0072662;FT-0689875;NC(C(O)=O)C1=CC2=CC=CC=C2C=C1;EN300-130456;W-202384;F2167-0159;Amino-naphthalen-2-yl-acetic acid (H-DL-Gly(naphth-2-yl)-OH)	201.078979	1.44107	missing	enammol	pluskal_enammol_5002_H21_id
FOMQQGKCPYKKHQ-UHFFFAOYSA-N	FOMQQGKCPYKKHQ	O=C(O)c1ccc(-n2cncn2)cc1	O=C(O)c1ccc(-n2cncn2)cc1	4-(1H-1,2,4-Triazol-1-yl)benzoic Acid	4-(1H-1,2,4-Triazol-1-yl)benzoic Acid;162848-16-0;4-[1,2,4]Triazol-1-yl-benzoic acid;4-(1,2,4-triazol-1-yl)benzoic acid;Benzoic acid, 4-(1H-1,2,4-triazol-1-yl)-;MFCD02682060;SDCCGMLS-0066011.P001;Benzoic acid,4-(1H-1,2,4-triazol-1-yl)-;YSWG080;SCHEMBL327641;DTXSID10353059;FOMQQGKCPYKKHQ-UHFFFAOYSA-N;BDBM105191;HMS1781N05;4-(1,2,4triazol-1-yl)benzoic acid;AKOS000260613;4-[1,2,4]Triazol-1-yl-benzoicacid;AC-2872;CS-W002957;PS-4293;BP-10777;SY003207;4-(1H-1,2,4 triazol-1yl)benzoic acid;4-(1H-1,2,4-triazol-1-yl)-benzoic acid;FT-0616470;EN300-12928;W-205913;4-(1H-1,2,4-Triazol-1-yl)benzoic acid, AldrichCPR;Z85936777;F3099-6578;ZRS	189.053826	0.72078	positive	enammol	pluskal_enammol_5002_H21_id
UZHQHNDRVITJPL-UHFFFAOYSA-N	UZHQHNDRVITJPL	COc1c(OC)cc2[nH]c(C(=O)O)cc2c1	COc1c(OC)cc2[nH]c(C(=O)O)cc2c1	5,6-dimethoxy-1H-indole-2-carboxylic acid	5,6-dimethoxy-1H-indole-2-carboxylic acid;88210-96-2;5,6-Dimethoxyindole-2-carboxylic acid;5,6-Dimethoyxindole-2-carboxylic acid;MFCD00015459;1H-Indole-2-carboxylic acid, 5,6-dimethoxy-;5,6-Dica;5,6-Dimethoxyindolyl-2-carboxylic acid;SCHEMBL335983;DTXSID10236898;BBL012479;STK262437;AKOS002332204;RS-0335;?5,6-Dimethoxyindole-2-carboxylic acid;SY059444;BB 0255169;CS-0131945;FT-0619827;EN300-80483;D-4340;D86899;5,6-Dimethoxyindole-2-carboxylic acid, AldrichCPR;Z274771760	221.068808	0.4753499999999999	both	enammol	pluskal_enammol_5002_H21_id
VVDVFINHBVRBOY-UHFFFAOYSA-N	VVDVFINHBVRBOY	CC1CCCN(S(=O)(=O)c2cn(C)c(C(=O)O)c2)C1	CC1CCCN(S(=O)(=O)c2cn(C)c(C(=O)O)c2)C1	1-METHYL-4-[(3-METHYLPIPERIDIN-1-YL)SULFONYL]-1H-PYRROLE-2-CARBOXYLIC ACID	1-METHYL-4-[(3-METHYLPIPERIDIN-1-YL)SULFONYL]-1H-PYRROLE-2-CARBOXYLIC ACID;937609-24-0;1-methyl-4-(3-methylpiperidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid;1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid;AKOS000136791;AKOS021982678;CS-0258792;EN300-71416;Z234897401;1-METHYL-4-[(3-METHYLPIPERIDIN-1-YL)SULFONYL]-1H-PYRROLE-2-CARBOXYLICACID	286.098728	0.9811800000000002	both	enammol	pluskal_enammol_5002_H21_id
LTUZWGRJHXDJQU-UHFFFAOYSA-N	LTUZWGRJHXDJQU	O=C(O)C1CCCN1C(=O)c1ccc(F)cc1	O=C(O)C1CCCN1C(=O)c1ccc(F)cc1	1-(4-fluorobenzoyl)pyrrolidine-2-carboxylic acid	1-(4-fluorobenzoyl)pyrrolidine-2-carboxylic acid;2098813-19-3;1-[(4-fluorophenyl)carbonyl]proline;1-(4-Fluorobenzoyl)-L-proline;N-(4-Fluorobenzoyl)-L-proline;MFCD09757450;1-(4-Fluorobenzoyl)proline;SCHEMBL6290807;LTUZWGRJHXDJQU-UHFFFAOYSA-N;MFCD08444927;STL140384;AKOS000131283;AKOS017271984;AB88889;LS-10600;SY095828;EN300-86808;1-(4-fluorobenzoyl)pyrrolidine-2-carboxylicacid;Z85890944	237.080121	1.46019	both	enammol	pluskal_enammol_5002_H22_id
LFRPPHGMTHMKPU-UHFFFAOYSA-N	LFRPPHGMTHMKPU	CN1CCc2c1cc(C(=O)O)cc2	CN1CCc2c1cc(C(=O)O)cc2	1-methylindoline-6-carboxylic acid	1-methylindoline-6-carboxylic acid;1071432-99-9;1-methyl-2,3-dihydro-1H-indole-6-carboxylic acid;1-methyl-2,3-dihydroindole-6-carboxylic acid;SCHEMBL12193492;1-methylindoline-6-carboxylicacid;LFRPPHGMTHMKPU-UHFFFAOYSA-N;AKOS022909936;KS-9477;SB65429;EN300-131901;Z1262560090	177.078979	0.88707	positive	enammol	pluskal_enammol_5002_H22_id
GWQOULMRAFJVRD-UHFFFAOYSA-N	GWQOULMRAFJVRD	O=C(O)c1cn2cnnc2cc1	O=C(O)c1cn2cnnc2cc1	[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid	[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;933708-92-0;MFCD07376943;1,2,4-Triazolo[4,3-a]pyridine-6-carboxylicacid;SCHEMBL214952;DTXSID30659444;GWQOULMRAFJVRD-UHFFFAOYSA-N;STL129500;AKOS005738338;CS-W005345;PB13079;BS-13706;SY042074;AM20070119;FT-0649828;EN300-60837;A844549;J-502706;F8888-6657;Z955123486;[1,2,4]Triazolo[4,3-a]pyridine-6-carboxylic acid, AldrichCPR	163.038176	0.1585799999999997	both	enammol	pluskal_enammol_5002_H22_id
HZKNCFYAVVPIGV-UHFFFAOYSA-N	HZKNCFYAVVPIGV	CC(C(=O)O)c1cc2ccccc2nc1	CC(C(=O)O)c1cc2ccccc2nc1	2-(quinolin-3-yl)propanoic acid	2-(quinolin-3-yl)propanoic acid;1247842-46-1;2-quinolin-3-ylpropanoic acid;SCHEMBL846535;2-(quinolin-3-yl)propanoicacid;AKOS011683106;CS-0238263;EN300-192234	201.078979	1.93977	positive	enammol	pluskal_enammol_5002_H22_id
DBHRUOWCJVLYQP-UHFFFAOYSA-N	DBHRUOWCJVLYQP	O=C(O)C1Cc2c(ccc(F)c2)NC1=O	O=C(O)C1Cc2c(ccc(F)c2)NC1=O	333954-25-9	"333954-25-9;6-Fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;SCHEMBL7483478;EN300-374156;6-Fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylicacid;sodium 6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate;2094151-61-6;""sodium;6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylate"";starbld0025981;AKOS034032200;EN300-379626;Z2790890164"	209.048821	0.58578	missing	enammol	pluskal_enammol_5002_H22_id
DYIGIFSYEYOLBF-UHFFFAOYSA-N	DYIGIFSYEYOLBF	CC(C)(C(=O)O)N1CCS(=O)(=O)CC1	CC(C)(C(=O)O)N1CCS(=O)(=O)CC1	1249219-78-0	1249219-78-0;2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)-2-methylpropanoic acid;2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid;AKOS010517541;EN300-98498;Z801824102;2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)-2-methylpropanoicacid;2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-2-methylpropanoic acid	221.072179	-0.4199999999999997	both	enammol	pluskal_enammol_5002_H22_id
XLGNTFOVANBJCQ-UHFFFAOYSA-N	XLGNTFOVANBJCQ	O=C(O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	O=C(O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	1-[(4-fluorophenyl)sulfonyl]-4-piperidinecarboxylic acid	1-[(4-fluorophenyl)sulfonyl]-4-piperidinecarboxylic acid;326907-70-4;1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid;1-[(4-fluorophenyl)sulfonyl]piperidine-4-carboxylic acid;1-[(4-Fluorophenyl)sulfonyl]-4-piperidine-carboxylic acid;1-((4-fluorophenyl)sulfonyl)piperidine-4-carboxylic acid;MFCD02331439;1-[(4-fluorophenyl)sulphonyl]piperidine-4-carboxylic acid;Cambridge id 6623660;Oprea1_038616;Oprea1_464818;SCHEMBL2636523;1-(4-fluorobenzenesulfonyl)piperidine-4-carboxylic acid;BNA90770;BBL004001;STK267017;AKOS000264480;SB43174;CS-0451048;4R-1333;AF-399/15128617;Z45524838;F0885-0052	287.062757	1.20299	negative	enammol	pluskal_enammol_5002_H22_id
HCJHZUYDCZGMHA-UHFFFAOYSA-N	HCJHZUYDCZGMHA	Cc1c2c(CC(=O)O)c[nH]c2ccc1	Cc1c2c(CC(=O)O)c[nH]c2ccc1	2-(4-methyl-1H-indol-3-yl)acetic acid	2-(4-methyl-1H-indol-3-yl)acetic acid;52531-22-3;4-methylindole-3-acetic acid;(4-Methyl-1H-indol-3-yl)-acetic acid;(4-Methyl-1H-indol-3-yl)acetic acid;4-methyl-indole-3-acetic acid;CHEMBL232499;SCHEMBL6287959;DTXSID80626121;HCJHZUYDCZGMHA-UHFFFAOYSA-N;CCA53122;AC6296;MFCD09954811;AKOS011637564;KS-9273;SB37509;2-(4-methyl-1H-indol-3-yl)aceticacid;SY058612;CS-0217138;FT-0755540;EN300-69039;A913549;Z978942564	189.078979	1.56558	missing	enammol	pluskal_enammol_5002_H22_id
WZTRQGJMMHMFGH-UHFFFAOYSA-N	WZTRQGJMMHMFGH	Cn1cnc(C(=O)O)c1	Cn1cnc(C(=O)O)c1	1-Methyl-1H-imidazole-4-carboxylic acid	1-Methyl-1H-imidazole-4-carboxylic acid;41716-18-1;1-methylimidazole-4-carboxylic acid;1-methyl-imidazole-4-carboxylic acid;MFCD02179560;1-methyl-4-imidazole-carboxylic acid;1H-Imidazole-4-carboxylicacid, 1-methyl-;1-methyl-4-imidazolic acid;SCHEMBL170374;C5H5N2O2;CHEBI:74746;DTXSID00337287;STR08323;1-Methyl-4-imidazolecarboxylic Acid;STK689433;AKOS000506003;methyl-1H-imidazole-4-carboxylic acid;AC-1865;CS-W002912;PB21172;1-methyl-1H-imidazol-4-carboxylic acid;1-Methyl-1H-imidazole-4-carboxylicacid;1-methyl-1h-imidazole-4carboxylic acid;Imidazole-4-carboxylic acid, 1-methyl-;1-methyl-1h-imadazole-4-carboxylic acid;NCGC00332226-01;SY003723;TS-01653;1-methyl-1-H-imidazole-4-carboxylic acid;1-Methylimidazole-4-carboxylic acid, 97%;1-Methyl-1H-imidazole-4-carboxylic acid #;A6863;AM20100101;FT-0650415;M2272;EN300-97847;AB01326372-02;A1-61494;Q-103111;F1907-1349	126.042927	0.0635899999999998	positive	enammol	pluskal_enammol_5002_I3_id
UZVOEDDFQLFRTF-UHFFFAOYSA-N	UZVOEDDFQLFRTF	Cn1cc(C(=O)O)c2c(CCCC2)c1=O	Cn1cc(C(=O)O)c2c(CCCC2)c1=O	2-methyl-1-oxo-1,2,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid	2-methyl-1-oxo-1,2,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid;1798775-82-2;2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid;AKOS026741414;CS-0120657;EN300-187640;Z1889965979;2-methyl-1-oxo-1,2,5,6,7,8-hexahydroisoquinoline-4-carboxylicacid	207.089543	1.69806	both	enammol	pluskal_enammol_5002_I3_id
GGWOZMNUCDKQIN-UHFFFAOYSA-N	GGWOZMNUCDKQIN	O=C(O)C1CCN(C(=O)c2ccco2)CC1	O=C(O)C1CCN(C(=O)c2ccco2)CC1	401581-36-0	401581-36-0;1-(2-Furoyl)-4-piperidinecarboxylic acid;1-(furan-2-carbonyl)piperidine-4-carboxylic Acid;1-(2-furoyl)piperidine-4-carboxylic acid;MLS000760714;SCHEMBL1839628;CHEMBL1706795;HMS2633L20;HMS3363C18;MFCD03015386;STK873921;AKOS001282291;SB61183;LS-04056;SMR000370681;CS-0308908;EN300-13958;1-(furan-2-carbonyl)piperidine-4-carboxylicAcid;1-(furan-2-ylcarbonyl)piperidine-4-carboxylic acid;Z85885986;1-(2-FURYLCARBONYL)-4-PIPERIDINECARBOXYLIC ACID	223.084458	1.16169	both	enammol	pluskal_enammol_5002_I3_id
SUOQVWWOAYYUQC-UHFFFAOYSA-N	SUOQVWWOAYYUQC	Cc1cc(C(=O)NCC(=O)O)nc2ccccc12	Cc1cc(C(=O)NCC(=O)O)nc2ccccc12	AKOS033358386	AKOS033358386;Z1455019990;2-[(4-methylquinolin-2-yl)formamido]acetic acid	244.084792	0.8197799999999996	both	enammol	pluskal_enammol_5002_I3_id
PHYDLUSJJFZNFG-UHFFFAOYSA-N	PHYDLUSJJFZNFG	O=C(O)c1c2ccccc2no1	O=C(O)c1c2ccccc2no1	642-91-1	642-91-1;2,1-Benzisoxazole-3-carboxylic acid;benzo[c]isoxazole-3-carboxylic acid;2,1-benzoxazole-3-carboxylic acid;Anthroxanic acid;NSC86917;OF3RAC7IV3;NSC-86917;BENZO(C)ISOXAZOLE-3-CARBOXYLIC ACID;NSC 86917;Maybridge1_005570;UNII-OF3RAC7IV3;DivK1c_001858;SCHEMBL570621;3-carboxy-2, 1-benzisoxazole;HMS557F04;DTXSID00214408;PHYDLUSJJFZNFG-UHFFFAOYSA-N;benzo[c]isoxazole-3-carboxylicacid;CCG-51525;MFCD02180526;AKOS004119715;PS-6015;SDCCGMLS-0066192.P001;CDS1_000818;AC-26514;CS-0038171;FT-0609015;EN300-746992;2,1-benzisoxazole-3-carboxylic acid, AldrichCPR;A834705;SR-01000640819-1;F2167-0177;Z1201621664;1H-Pyrrole-2,4-dicarboxylicacid,3,5-dimethyl-,4-methylester(9CI)	163.026943	1.0428699999999995	negative	enammol	pluskal_enammol_5002_I3_id
XTQZONYRNXFGCY-RQJHMYQMSA-N	XTQZONYRNXFGCY	CC(C)(C)OC1CNC(C(=O)O)C1	CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1	H-Hyp(tBu)-OH	H-Hyp(tBu)-OH;79775-07-8;trans-4-(tert-Butoxy)pyrrolidine-2-carboxylic acid;(2S,4R)-4-(tert-butoxy)pyrrolidine-2-carboxylic acid;MFCD00153445;SCHEMBL2145830;trans-4-(t-butoxy)-l-proline;DTXSID601288429;AKOS006274931;AM81838;DS-5123;FD21745;HY-W053531;O-tert.Butyl-trans-4-hydroxy-L-proline;(4R)-4-(1,1-Dimethylethoxy)-L-proline;CS-0046176;EN300-215911;(2s,4r)-4-tert-butoxypyrrolidine-2-carboxylic acid;Z1198151337;(2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-2-carboxylate;L-Hyp(tBu)-OH;O-tert-Butyl-L-4-hydroxyproline	187.120843	0.6165999999999998	positive	enammol	pluskal_enammol_5002_I3_id
FINDGXZZNHWULW-UHFFFAOYSA-N	FINDGXZZNHWULW	Cc1cccn2ncc(C(=O)O)c12	Cc1cccn2ncc(C(=O)O)c12	4-Methylpyrazolo[1,5-a]pyridine-3-carboxylic acid	4-Methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;143803-93-4;Pyrazolo[1,5-a]pyridine-3-carboxylic acid, 4-methyl-;SCHEMBL1290436;DTXSID40617636;AMY30440;MFCD12405114;AKOS022190311;DS-9319;CS-0038235;W16802;EN300-2007826;4-Methylpyrazolo[1,5-a]pyridine-3-carboxylicacid;Z1255443602	176.058577	1.01729	positive	enammol	pluskal_enammol_5002_I3_id
XNOWUQASBFMFRQ-UHFFFAOYSA-N	XNOWUQASBFMFRQ	O=C1CCCCC2(C(=O)O)CCCN12	O=C1CCCCC2(C(=O)O)CCCN12	2092803-71-7	2092803-71-7;5-oxohexahydro-1H-pyrrolo[1,2-a]azepine-9a(5H)-carboxylic acid;5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepine-9a-carboxylic acid;AKOS026717196;EN300-6495579;F2147-4556;Z2681245740;5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-9a-carboxylic acid;5-oxohexahydro-1H-pyrrolo[1,2-a]azepine-9a(5H)-carboxylicacid	197.105193	1.0062	both	enammol	pluskal_enammol_5002_I3_id
XRZWVSXEDRYQGC-ZJUUUORDSA-N	XRZWVSXEDRYQGC	O=C(O)C1CC(C2CCCCC2)CN1	O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1	trans-4-Cyclohexyl-L-proline	"trans-4-Cyclohexyl-L-proline;103201-78-1;(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid;130092-20-5;H-Chpro-OH;L-Proline, 4-cyclohexyl-, (4S)-;(4S)-4-cyclohexyl-L-proline;(2S,4S)-4-Cyclohexyl-pyrrolidine-2-carboxylic acid;MFCD08061929;trans-4-cyclohexylpyrrolidine-2-carboxylic acid;EC 600-406-3;SCHEMBL2238814;CHEMBL4091905;(trans)-4-Cyclohexyl-L-proline;DTXSID70431160;XRZWVSXEDRYQGC-ZJUUUORDSA-N;AC8034;AKOS006287624;AKOS015840728;AC-7636;DS-13893;CS-0042526;EN300-91503;trans-4-cyclohexylpyrrolidine-2-carboxylicacid;A800690;Q-102535;Q27464420;Z1198175867;""4-cyclohexylpyrrolidine-2-carboxylic acid;trans-4-Cyclohexyl-L-proline"""	197.141579	1.6294	positive	enammol	pluskal_enammol_5002_I4_id
BXEQSCSUBKCNLP-UHFFFAOYSA-N	BXEQSCSUBKCNLP	CCC(=O)Nc1c(C)cccc1C(=O)O	CCC(=O)Nc1c(C)cccc1C(=O)O	SCHEMBL9958891	SCHEMBL9958891;AKOS000129167;Z224184044;3-methyl-2-propanamidobenzoic acid	207.089543	1.55169	both	enammol	pluskal_enammol_5002_I4_id
SPWZDQUIUXNYBL-UHFFFAOYSA-N	SPWZDQUIUXNYBL	O=C(O)c1cc2cnccc2o1	O=C(O)c1cc2cnccc2o1	Furo[3,2-c]pyridine-2-carboxylic acid	Furo[3,2-c]pyridine-2-carboxylic acid;112372-16-4;SCHEMBL4168814;SPWZDQUIUXNYBL-UHFFFAOYSA-N;DTXSID901286034;AMY10683;AKOS022636508;Furo[3,2-c]pyridine-2-carboxylicacid;AS-82288;CS-0084794;D74564;EN300-218775;Z1255443420	163.026943	1.04287	positive	enammol	pluskal_enammol_5002_I4_id
GUAIAAXDEJZRBP-UHFFFAOYSA-N	GUAIAAXDEJZRBP	O=C(O)Cc1c(F)cccc1Cl	O=C(O)Cc1c(F)cccc1Cl	2-Chloro-6-fluorophenylacetic acid	2-Chloro-6-fluorophenylacetic acid;37777-76-7;2-(2-chloro-6-fluorophenyl)acetic acid;2-Chloro-6-fluorophenylaceticacid;Benzeneacetic acid, 2-chloro-6-fluoro-;(2-chloro-6-fluorophenyl)acetic acid;2-Chloro-6-fluorophenyl acetic acid;MFCD00004319;EINECS 253-661-4;(2-Chloro-6-fluoro-phenyl)-acetic acid;2-NONENYLACETATE;AV46FT6W9Y;SCHEMBL1285811;DTXSID20191222;HMS1789F20;2-chloro-6-fluoro-phenylacetic acid;2-Chloro-6-fluorobenzeneacetic acid;STK428924;AKOS000119580;AC-9780;AM62269;BS-4026;CS-W016773;2-(2-fluoro-6-chlorophenyl)acetic acid;2-(2-chloro-6-fluoro-phenyl)acetic acid;SY016335;A6440;FT-0611864;EN300-17832;W-106513;Z57044264;F0850-6775;InChI=1/C8H6ClFO2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12	188.004035	2.0514900000000003	missing	enammol	pluskal_enammol_5002_I4_id
JPZWOLMVTZEVOE-UHFFFAOYSA-N	JPZWOLMVTZEVOE	Cn1cc(N2CC(C(=O)O)CCC2=O)cn1	Cn1cc(N2CC(C(=O)O)CCC2=O)cn1	1-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid	1-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid;1249816-97-4;1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid;AKOS011585113;EN300-702642;Z972811222	223.095691	-0.1329100000000003	both	enammol	pluskal_enammol_5002_I4_id
ZNRZBEVYWWQQMN-UHFFFAOYSA-N	ZNRZBEVYWWQQMN	O=C(O)Cn1ncc2ccccc21	O=C(O)Cn1ncc2ccccc21	32829-25-7	32829-25-7;1H-indazol-1-ylacetic acid;Indazol-1-Yl-Acetic Acid;2-(1H-indazol-1-yl)acetic acid;2-indazol-1-ylacetic acid;indazol-1-ylacetic acid;(Indazol-1-yl)acetic acid;1-carboxymethylindazole;2-(1-indazolyl)acetic acid;2-indazol-1-ylethanoic acid;Oprea1_473710;SCHEMBL3374171;2-(1H-indazol-1-yl)aceticacid;DTXSID90423668;MFCD02938037;STK501830;AKOS004911564;AB12761;VS-0340;1H-Indazol-1-ylacetic acid, AldrichCPR;A5867;BB 0260179;FT-0654907;EN300-71950;D87827;A821446;SR-01000578426;SR-01000578426-1;Z959320648	176.058577	0.69248	both	enammol	pluskal_enammol_5002_I4_id
HLYYXPDTFLUERX-UHFFFAOYSA-N	HLYYXPDTFLUERX	Cc1c(C(=O)O)cn[nH]1	Cc1c(C(=O)O)cn[nH]1	3-Methyl-1H-pyrazole-4-carboxylic acid	3-Methyl-1H-pyrazole-4-carboxylic acid;40704-11-8;5-methyl-1H-pyrazole-4-carboxylic acid;1035225-22-9;3-Methylpyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 3-methyl-;3-methyl-pyrazole-4-carboxylic acid;MFCD00608153;3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID;MFCD08443868;3-methyl-2H-pyrazole-4-carboxylic acid;3-Methylpyrazole-4-carboxylic acid, 97%;5-methylpyrazole-4-carboxylic;SCHEMBL263529;CHEBI:74742;DTXSID20961104;5-Methylpyrazole-4-carboxylic acid;AMY12268;BCP23459;CS-D0839;BBL011874;STK500937;AKOS000111464;AKOS000263856;AKOS025394089;AB06539;SY013801;TS-01652;3-Methyl-1H-pyrazole-4-carboxylic acid #;BB 0216334;BB 0237696;FT-0677171;EN300-27672;F31191;A825247;A1-00168;J-512823;Q27144871;F3379-1064;Z240985542	126.042927	0.3068999999999999	positive	enammol	pluskal_enammol_5002_I4_id
SMOMONDAXIUQRC-UHFFFAOYSA-N	SMOMONDAXIUQRC	O=C(O)c1c2COCCn2c(-c2ccccc2)n1	O=C(O)c1c2COCCn2c(-c2ccccc2)n1	2138199-74-1	2138199-74-1;3-phenyl-5H,6H,8H-imidazo[4,3-c][1,4]oxazine-1-carboxylic acid;3-Phenyl-5,6-dihydro-8H-imidazo[5,1-c][1,4]oxazine-1-carboxylic acid;3-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxylic acid;starbld0021040;AKOS034087301;EN300-379113;Z2787076657	244.084792	1.28906	positive	enammol	pluskal_enammol_5002_I4_id
YBFIKNNFQIBIQZ-UHFFFAOYSA-N	YBFIKNNFQIBIQZ	Cn1ccc(C(=O)O)n1	Cn1ccc(C(=O)O)n1	1-Methyl-1H-pyrazole-3-carboxylic acid	1-Methyl-1H-pyrazole-3-carboxylic acid;25016-20-0;1-methylpyrazole-3-carboxylic acid;1H-Pyrazole-3-carboxylic acid, 1-methyl-;MFCD00464254;1-methyl-pyrazole-3-carboxylic acid;Pyrazole-3-carboxylic acid, 1-methyl-;1-Methyl-1H-pyrazole-3-carboxylicacid;BAS 10157042;BISPHENOLADIACRYLATE;4ERN3JB4ZW;SCHEMBL263713;1-methylpyrazolecarboxylic acid;CHEBI:74738;DTXSID10341451;CS-D1728;STK315907;AKOS000304127;PB29090;PS-4011;AC-26268;HY-34603;SY005921;1-Methyl-1H-pyrazole-3-carboxylic acid #;A5089;AM20090287;BB 0237316;FT-0652186;FT-0657764;M2642;EN300-66976;W-206920;Q27144866;F2169-0550;Z275170294	126.042927	0.0635899999999999	missing	enammol	pluskal_enammol_5002_I5_id
ZLNDUOFDNMCDSU-UHFFFAOYSA-N	ZLNDUOFDNMCDSU	N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1	N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1	SCHEMBL288654	SCHEMBL288654;1-[(3-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;AKOS012170020;EN300-175150;1-(3-Cyanobenzyl)-5-oxopyrrolidine-2-carboxylic acid	244.084792	1.02446	both	enammol	pluskal_enammol_5002_I5_id
IJAOEUBLOJKEGB-UHFFFAOYSA-N	IJAOEUBLOJKEGB	CC(C)n1ncc(Cl)c1C(=O)O	CC(C)n1ncc(Cl)c1C(=O)O	1006451-56-4	1006451-56-4;4-CHLORO-1-ISOPROPYL-1H-PYRAZOLE-5-CARBOXYLIC ACID;MFCD06805237;4-chloro-1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid;4-chloro-2-propan-2-ylpyrazole-3-carboxylic acid;SCHEMBL1431085;4-Chloro-1-(1-methylethyl)-1H-pyrazole-5-carboxylic acid;IJAOEUBLOJKEGB-UHFFFAOYSA-N;BBL040294;STK350122;AKOS000308841;CS-0112665;FT-0728213;EN300-92575;4-Chloro-2-isopropyl-pyrazole-3-carboxylic acid;4-CHLORO-2-ISOPROPYLPYRAZOLE-3-CARBOXYLIC ACID;Z2106594221;4-CHLORO-1-ISOPROPYL-1H-PYRAZOLE-5-CARBOXYLICACID	188.035255	1.76089	negative	enammol	pluskal_enammol_5002_I5_id
BXALETSPBUTZAS-UHFFFAOYSA-N	BXALETSPBUTZAS	Cc1cc2ncc(C(=O)O)n2cc1	Cc1cc2ncc(C(=O)O)n2cc1	7-methylimidazo[1,2-a]pyridine-3-carboxylic acid	"7-methylimidazo[1,2-a]pyridine-3-carboxylic acid;21801-80-9;MFCD01720461;7-Methylimidazo(1,2-a)pyridine-3-carboxylic acid;7-methyl-Imidazo[1,2-a]pyridine-3-carboxylic acid;SCHEMBL14740159;BXALETSPBUTZAS-UHFFFAOYSA-N;WAA80180;AKOS006277941;AB09863;DS-13993;SY040909;CS-0036489;FT-0734635;EN300-121248;W16777;Z1198158126;7-methylimidazo[1,2-a]pyridine-3-carboxylic acid hydrochloride;2377031-21-3;""7-Methylimidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride"";EN300-7445630"	176.058577	1.01729	positive	enammol	pluskal_enammol_5002_I5_id
QEFBYVUTHRASPV-UHFFFAOYSA-N	QEFBYVUTHRASPV	CN(C)c1cc(C(=O)O)nnc1C1CC1	CN(C)c1cc(C(=O)O)nnc1C1CC1	EN300-7355656	"EN300-7355656;6-cyclopropyl-5-(dimethylamino)pyridazine-3-carboxylic acid;2361798-96-9;6-cyclopropyl-5-(dimethylamino)pyridazine-3-carboxylic acid hydrochloride;2361798-97-0;""6-Cyclopropyl-5-(dimethylamino)pyridazine-3-carboxylic acid;hydrochloride"";EN300-7427337;Z3710684361"	207.100777	0.6281699999999999	positive	enammol	pluskal_enammol_5002_I5_id
FTFCKFMDAZDGOH-QMMMGPOBSA-N	FTFCKFMDAZDGOH	Cn1nccc1C(=O)N1CCCC1C(=O)O	Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O	AKOS010372362	AKOS010372362;Z756431924;(2S)-1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid	223.095691	0.05459	both	enammol	pluskal_enammol_5002_I5_id
LNTBEMJFYFIVCQ-UHFFFAOYSA-N	LNTBEMJFYFIVCQ	O=C(O)c1cnc2SCCn2c1=O	O=C(O)c1cnc2SCCn2c1=O	32084-55-2	32084-55-2;5-Oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid;5-Oxo-2,3-dihydro-5H-pyrimido[2,1-b][1,3]thiazole-6-carboxylic acid;5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;5-Oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;2,3-Dihydro-5-oxothiazolo(3,2-a)pyrimidine-6-carboxylic acid;Maybridge1_007514;Oprea1_167599;SCHEMBL760978;HMS562N12;DTXSID60365203;MFCD00085018;AKOS001109397;SDCCGMLS-0066242.P001;BS-25240;CS-0211911;FT-0620739;EN300-14405;Z99601232;5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;5-Oxo-2,3-dihydro-5H-[1,3]thiazolo-[3,2-a]pyrimidine-6-carboxylic acid;5-oxo-2,3-dihydro-5H-pyrimido[2,1-b][1,3]thiazole-6-carboxylic acid, AldrichCPR;5-OXO-2,3-DIHYDRO-5H-PYRIMIDO[2,1-B][1,3]THIAZOLE-6-CARBOXYLICACID	198.009913	0.7843699999999999	positive	enammol	pluskal_enammol_5002_I5_id
WRLYIQAOCZDXFP-UHFFFAOYSA-N	WRLYIQAOCZDXFP	O=C(O)c1nccn2ccnc12	O=C(O)c1nccn2ccnc12	Imidazo[1,2-a]pyrazine-8-carboxylic acid	Imidazo[1,2-a]pyrazine-8-carboxylic acid;1029144-45-3;SCHEMBL3528247;DTXSID10705498;MFCD13189931;AKOS008154104;AB69408;Imidazo[1,2-a]pyrazine-8-carboxylicacid;LS-11991;CS-0085073;FT-0740082;EN300-83438;Z1117858308	163.038176	0.1585799999999997	positive	enammol	pluskal_enammol_5002_I5_id
DTUIYOVMTFYCBZ-UHFFFAOYSA-N	DTUIYOVMTFYCBZ	Cc1ncc(C(=O)O)[nH]1	Cc1ncc(C(=O)O)[nH]1	2-Methyl-1H-imidazole-4-carboxylic acid	"2-Methyl-1H-imidazole-4-carboxylic acid;1457-58-5;2-methyl-1H-imidazole-5-carboxylic acid;2-Methylimidazole-4-carboxylic acid;1H-Imidazole-4-carboxylic acid, 2-methyl-;1H-Imidazole-5-carboxylic acid, 2-methyl-;MFCD00234110;EINECS 215-943-5;NSC109147;NSC 109147;SCHEMBL170375;YSCH0200;2-Methyl-imidazol-4-carbonsaure;DTXSID20163141;AKOS005362977;AKOS011535464;AB05025;AM84418;CS-W023071;NSC-109147;2-Methyl-1H-imidazole-4-carboxylicacid;2-methyl-1H-imidazole-5-carboxylicacid;BS-13117;SY015260;2-Methyl-1H-imidazole-4-carboxylic acid #;FT-0671850;EN300-72409;A26108;2-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID;J-509906;F8881-4124;Z969202142;""2-methyl-1H-imidazole-4-carboxylic acid;2-Methyl-1H-imidazole-5-carboxylic acid"""	126.042927	0.3068999999999999	positive	enammol	pluskal_enammol_5002_I6_id
JJGUMOZTDWDNCG-UHFFFAOYSA-N	JJGUMOZTDWDNCG	O=C(O)Cc1cc2c(cc1)cn[nH]2	O=C(O)Cc1cc2c(cc1)cn[nH]2	2-(1H-indazol-6-yl)acetic acid	2-(1H-indazol-6-yl)acetic acid;221681-76-1;2-(1h-Indazol-6-yl)aceticacid;1H-Indazole-6-acetic acid;1H-indazol-6-yl acetic acid;1H-Indazol-6-ylacetic acid;SCHEMBL3089662;(1h-indazole-6-yl)acetic acid;JJGUMOZTDWDNCG-UHFFFAOYSA-N;WIA68176;MFCD20483631;AKOS022909526;AKOS024126651;PS-18323;CS-0309969;FT-0764396;D79275;EN300-174150;Z1836338798	176.058577	0.7068699999999999	positive	enammol	pluskal_enammol_5002_I6_id
JZJYDFADRMBXAW-UHFFFAOYSA-N	JZJYDFADRMBXAW	O=C(O)c1cc(=O)c2c(ccc(F)c2)o1	O=C(O)c1cc(=O)c2c(ccc(F)c2)o1	99199-59-4	99199-59-4;6-Fluorochromone-2-carboxylic acid;6-Fluoro-4-oxo-4H-chromene-2-carboxylic acid;6-Fluoro-4-oxo-4H-1-benzopyran-2-carboxylic acid;6-fluoro-4-oxochromene-2-carboxylic acid;6-fluoro-4-oxo-chromene-2-carboxylic Acid;MFCD03070543;4H-1-Benzopyran-2-carboxylic acid, 6-fluoro-4-oxo-;SCHEMBL2318176;CHEMBL1213611;DTXSID80399267;JZJYDFADRMBXAW-UHFFFAOYSA-N;AMY33428;AKOS000117372;AC-5328;MB02580;s10905;NS-02281;SY020193;6-Fluorochromone-2-carboxylic acid, 98%;F0744;FT-0642392;EN300-10987;A845978;Z90665583;(5-AMINO-2-FLUORO-PHENYL)-CARBAMICACIDTERT-BUTYLESTER	208.017187	2.04706	missing	enammol	pluskal_enammol_5002_I6_id
QPYODLXMFBKTMB-UHFFFAOYSA-N	QPYODLXMFBKTMB	O=C(O)C1CCC(NC(=O)C2CC=CC2)C1	O=C(O)C1CCC(NC(=O)C2CC=CC2)C1	AKOS015373898	AKOS015373898;Z1270058551;3-(cyclopent-3-ene-1-amido)cyclopentane-1-carboxylic acid	223.120843	1.3220999999999996	both	enammol	pluskal_enammol_5002_I6_id
SIRDLRVZQORBGV-UHFFFAOYSA-N	SIRDLRVZQORBGV	CC(C)(C)n1ncc(C(=O)O)c1-c1ccccc1	CC(C)(C)n1ncc(C(=O)O)c1-c1ccccc1	1-tert-butyl-5-phenyl-1H-pyrazole-4-carboxylic acid	1-tert-butyl-5-phenyl-1H-pyrazole-4-carboxylic acid;936129-68-9;1-tert-butyl-5-phenylpyrazole-4-carboxylic acid;SCHEMBL825819;SIRDLRVZQORBGV-UHFFFAOYSA-N;AKOS010625767;EN300-177567;1-tert-butyl-5-phenyl-1H-pyrazole-4-carboxylicacid	244.121178	2.56857	positive	enammol	pluskal_enammol_5002_I6_id
SCKWUXFHEBFXOR-UHFFFAOYSA-N	SCKWUXFHEBFXOR	CCn1ncc(Cl)c1CC(=O)O	CCn1ncc(Cl)c1CC(=O)O	1310379-51-1	1310379-51-1;2-(4-Chloro-1-ethyl-1H-pyrazol-5-yl)acetic acid;2-(4-chloro-1-ethylpyrazol-5-yl)acetic acid;(4-Chloro-1-ethyl-1H-pyrazol-5-yl)acetic acid;2-(4-chloro-2-ethylpyrazol-3-yl)acetic acid;2-(4-Chloro-1-ethyl-1H-pyrazol-5-yl)aceticacid;MFCD20491503;STL584411;AKOS015920720;CS-0260899;EN300-762660	188.035255	1.12879	negative	enammol	pluskal_enammol_5002_I6_id
OEIZLOMSYUPULT-UHFFFAOYSA-N	OEIZLOMSYUPULT	O=C(O)c1cccc2nncn12	O=C(O)c1cccc2nncn12	[1,2,4]TRIAZOLO[4,3-A]PYRIDINE-5-CARBOXYLIC ACID	"[1,2,4]TRIAZOLO[4,3-A]PYRIDINE-5-CARBOXYLIC ACID;1234615-95-2;MFCD17015979;1,2,4-Triazolo[4,3-a]pyridine-5-carboxylic acid;SCHEMBL20815555;DTXSID401243455;AKOS023415074;PB30200;AS-51168;SY098765;CS-0053019;EN300-192486;P12034;[1,2,4]TRIAZOLO[4,3-A]PYRIDINE-5-CARBOXYLICACID;[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid hydrochloride;2243512-24-3;""[1,2,4]Triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride"";EN300-6488157;Z3344825537"	163.038176	0.1585799999999999	both	enammol	pluskal_enammol_5002_I6_id
XWMSJXUGUIOQMY-UHFFFAOYSA-N	XWMSJXUGUIOQMY	O=C(O)c1coc2cc(F)cc(F)c12	O=C(O)c1coc2cc(F)cc(F)c12	4,6-difluoro-1-benzofuran-3-carboxylic acid	4,6-difluoro-1-benzofuran-3-carboxylic acid;1517807-37-2;AKOS015009023;4,6-difluoro-1-benzofuran-3-carboxylicacid;EN300-1700711	198.01285	1.92607	negative	enammol	pluskal_enammol_5002_I6_id
WSMQKESQZFQMFW-UHFFFAOYSA-N	WSMQKESQZFQMFW	Cc1cc(C(=O)O)n[nH]1	Cc1cc(C(=O)O)n[nH]1	5-Methyl-1H-pyrazole-3-carboxylic acid	5-Methyl-1H-pyrazole-3-carboxylic acid;402-61-9;3-methyl-1H-pyrazole-5-carboxylic acid;696-22-0;3-Methylpyrazole-5-carboxylic acid;5-METHYLPYRAZOLE-3-CARBOXYLIC ACID;5-Methyl-2H-pyrazole-3-carboxylic acid;AS057278;3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID;5-methylpyrazole-3-carboxylicacid;MFCD00090754;Pyrazole-3-carboxylic acid, 5-methyl-;CHEMBL391574;CHEBI:74739;3-Methyl-5-Pyrazolecarboxylic Acid;NSC-1408;MFCD00462235;U71778T48T;BRN 0002906;1H-Pyrazole-3-carboxylicacid, 5-methyl-;UNII-U71778T48T;U 19425;5-methyl-pyrazole-3-carboxylic acid;LITHIUMTANTALATE;5(OR 3)-METHYL-PYRAZOLE-3(OR 5)-CARBOXYLIC ACID;AS-057278;5-carb-oxy-3-methylpyrazole;4-25-00-00731 (Beilstein Handbook Reference);5-methyl-3-carboxyl-pyrazole;SCHEMBL220072;3-methyl-5-pyrazolecarboxylicacid;DTXSID50193198;NSC1408;CS-D1083;BDBM50211362;CL3431;s5434;STK012600;AKOS000145258;AKOS000265556;AKOS025394813;AS-5392;CCG-266102;PB13019;Pyrazole-5-carboxylic acid, 3-methyl-;SB19897;SDCCGMLS-0065489.P001;1H-Pyrazole-3-carboxylicacid,5-methyl-;NCGC00326251-01;AC-23127;AM804242;BP-10275;HY-33009;SY007408;3-Methylpyrazole-5-carboxylic acid, 97%;5-Methyl-1H-pyrazole-3-carboxylic acid #;A6735;A9209;AM20100068;BB 0219106;BB 0253991;CS-0166799;FT-0601812;FT-0601814;M2607;EN300-41425;5-METHYLPYRAZOLE-3-CARBOXYLIC ACID [MI];AB00672916-01;AB00672916-03;1H-PYRAZOLE-3-CARBOXYLIC ACID, 5-METHYL-;1H-PYRAZOLE-5-CARBOXYLIC ACID, 3-METHYL-;1Y-0803;5-Methyl-1H-pyrazole-3-carboxylic acid, AldrichCPR;J-512825;J-517731;Q27144868;F0917-7550;F2120-0002;Z752370868;PYRAZOLE-3(OR 5)-CARBOXYLIC ACID, 5(OR 3)-METHYL-	126.042927	0.3068999999999999	both	enammol	pluskal_enammol_5002_I7_id
GRDQUCXWZCDAQO-UHFFFAOYSA-N	GRDQUCXWZCDAQO	O=C(O)c1cc2c(cc1)[nH]cc2C1CCNCC1	O=C(O)c1cc2c(cc1)[nH]cc2C1CCNCC1	3-(piperidin-4-yl)-1H-indole-5-carboxylic acid	"3-(piperidin-4-yl)-1H-indole-5-carboxylic acid;1043546-85-5;EN300-148153;3-(piperidin-4-yl)-1H-indole-5-carboxylicacid;3-(piperidin-4-yl)-1H-indole-5-carboxylic acid hydrochloride;1955520-10-1;""3-piperidin-4-yl-1H-indole-5-carboxylic acid;hydrochloride"";EN300-262799;3-(piperidin-4-yl)-1H-indole-5-carboxylicacidhydrochloride"	244.121178	1.79526	positive	enammol	pluskal_enammol_5002_I7_id
DZPAOAZDQHZRGG-UHFFFAOYSA-N	DZPAOAZDQHZRGG	O=C(O)c1nn2cccnc2c1	O=C(O)c1nn2cccnc2c1	Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid	Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;378211-85-9;MFCD00297221;MLS-0471590.0001;Pyrazolo[1,5-a]pyrimidine-2-carboxylicacid;SCHEMBL569917;8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid;cid_670824;CHEMBL1976824;BDBM91535;DTXSID40350016;AMY10804;BBL039387;STK315333;AKOS000304169;AB05942;pyrazolo[1,5-a]pyrimidinecarboxylic acid;AS-41275;SY079294;2-pyrazolo[1,5-a]pyrimidinecarboxylic acid;BB 0259916;CS-0133047;FT-0677361;EN300-83527;A823891;Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid,  95%;F2169-0748;Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, AldrichCPR;Z1198153206	163.038176	0.1585799999999999	missing	enammol	pluskal_enammol_5002_I7_id
GTNFPPNAZPLJKR-UHFFFAOYSA-N	GTNFPPNAZPLJKR	Cc1c(Cl)cnn1C(C)C(=O)O	Cc1c(Cl)cnn1C(C)C(=O)O	2-(4-chloro-5-methyl-1H-pyrazol-1-yl)propanoic acid	2-(4-chloro-5-methyl-1H-pyrazol-1-yl)propanoic acid;1005650-61-2;2-(4-chloro-5-methylpyrazol-1-yl)propanoic acid;2-(4-chloro-5-methyl-1h-pyrazol-1-yl)-propanoic acid;MFCD03419636;2-(4-CHLORO-5-METHYL-1H-PYRAZOL-1-YL)PROPANOICACID;BBL038470;STK312110;AKOS000308205;CS-0112669;EN300-83576;2-(4-Chloro-5-methyl-pyrazol-1-yl)-propionic acid;2-(4-Chloro-5-methyl-pyrazol-1-yl)propanoic acid;Z1198162441;2-(4-chloro-5-methyl-pyrazol-1-yl)-propionic acid, AldrichCPR	188.035255	1.4358099999999996	both	enammol	pluskal_enammol_5002_I7_id
JSHXXHISACZRPH-UHFFFAOYSA-N	JSHXXHISACZRPH	O=C(O)C1CCCCN1C(=O)C1CC=CC1	O=C(O)C1CCCCN1C(=O)C1CC=CC1	AKOS014095665	AKOS014095665;Z1250092016;1-(cyclopent-3-ene-1-carbonyl)piperidine-2-carboxylic acid	223.120843	1.4183	both	enammol	pluskal_enammol_5002_I7_id
JEIXALQAHZPUKH-UHFFFAOYSA-N	JEIXALQAHZPUKH	O=C(O)C1Cc2c(F)cccc2S1	O=C(O)C1Cc2c(F)cccc2S1	4-fluoro-2,3-dihydro-1-benzothiophene-2-carboxylic acid	4-fluoro-2,3-dihydro-1-benzothiophene-2-carboxylic acid;923163-24-0;4-fluoro-2,3-dihydrobenzo[b]thiophene-2-carboxylic acid;AKOS002678237;AKOS016042135;CS-0269021;EN300-30581;4-fluoro-2,3-dihydro-1-benzothiophene-2-carboxylicacid;Z228589552	198.015079	1.76438	negative	enammol	pluskal_enammol_5002_I7_id
KGMXGKIPZPNWST-UHFFFAOYSA-N	KGMXGKIPZPNWST	Cn1cnc2cccc(C(=O)O)c21	Cn1cnc2cccc(C(=O)O)c21	672957-99-2	672957-99-2;1-Methyl-1H-benzo[d]imidazole-7-carboxylic acid;3-methylbenzimidazole-4-carboxylic acid;1-methyl-1H-1,3-benzodiazole-7-carboxylic acid;1H-Benzimidazole-7-carboxylicacid,1-methyl-(9CI);SCHEMBL7425056;DTXSID901262373;AKOS022909538;1-Methyl-1H-benzimidazole-7-carboxylic acid;EN300-191367;Z1504672876	176.058577	0.7883699999999998	both	enammol	pluskal_enammol_5002_I7_id
UYRUHJNDDVCTJA-UHFFFAOYSA-N	UYRUHJNDDVCTJA	Cc1c(-c2c[nH]cc2C(=O)O)scn1	Cc1c(-c2c[nH]cc2C(=O)O)scn1	4-(4-methyl-1,3-thiazol-5-yl)-1H-pyrrole-3-carboxylic acid	4-(4-methyl-1,3-thiazol-5-yl)-1H-pyrrole-3-carboxylic acid;1484948-42-6;AKOS015062002;EN300-153209;4-(4-methyl-1,3-thiazol-5-yl)-1H-pyrrole-3-carboxylicacid	208.030648	1.65538	both	enammol	pluskal_enammol_5002_I7_id
LVUZVFVJPPDROZ-UHFFFAOYSA-N	LVUZVFVJPPDROZ	Cc1nc2c(C(=O)O)cccc2[nH]1	Cc1nc2c(C(=O)O)cccc2[nH]1	188106-94-7	188106-94-7;2-methyl-1H-benzimidazole-4-carboxylic acid;2-Methyl-1H-benzo[d]imidazole-4-carboxylic acid;2-methyl-1H-benzo[d]imidazole-7-carboxylic acid;2-methyl-3H-benzo[d]imidazole-4-carboxylic acid;1H-Benzimidazole-4-carboxylicacid,2-methyl-(9CI);2-methyl-1H-1,3-benzodiazole-4-carboxylic acid;2-Methylbenzimidazole-4-carboxylic acid;2-methyl-1H-benzoimidazole-4-carboxylic Acid;1H-Benzimidazole-4-carboxylic acid, 2-methyl-;CHEMBL132944;SCHEMBL1298127;DTXSID40442369;LVUZVFVJPPDROZ-UHFFFAOYSA-N;AKOS005152022;AKOS015918674;AT33944;2-Methylbenzimidazole-4-carboxylic?acid;methylbenzo[d]imidazole-7-carboxylic acid;methyl benzo[d]imidazole-7-carboxylic acid;CS-0134666;FT-0653836;1H-Benzimidazole-7-carboxylic acid, 2-methyl-;EN300-137321;2-methyl-1H-1,3-benzodiazole-7-carboxylic acid;A813210;Z1079086994	176.058577	1.03168	both	enammol	pluskal_enammol_5002_I8_id
IQWIUYPFUVLKHL-UHFFFAOYSA-N	IQWIUYPFUVLKHL	Nc1nc2c(CCCC2C(=O)O)s1	Nc1nc2c(CCCC2C(=O)O)s1	40440-23-1	"40440-23-1;2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;SCHEMBL2606442;2-amino-4,5,6,7-tetrahydro-4-benzothiazolecarboxylic acid;DTXSID001197494;2-amino-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylic acid;AKOS006343332;FT-0723643;EN300-195017;F2158-1574;2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid hydrochloride;1808580-34-8;""2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride"";AKOS037505735;EN300-223030;Z2216302938;2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylicacidhydrochloride"	198.046299	0.7397700000000005	positive	enammol	pluskal_enammol_5002_I8_id
VVSCGNLRDCLHAN-UHFFFAOYSA-N	VVSCGNLRDCLHAN	O=C(O)C1CC12CCC2	O=C(O)C1CC12CCC2	Spiro[2.3]hexane-1-carboxylic Acid	Spiro[2.3]hexane-1-carboxylic Acid;17202-56-1;spiro[2.3]hexane-2-carboxylic acid;MFCD04038994;spirohexane-1-carboxylic acid;SCHEMBL301094;DTXSID80405150;VVSCGNLRDCLHAN-UHFFFAOYSA-N;Spiro[2.3]hexane-1-carboxylicAcid;AKOS006230453;BS-13159;SY041944;BB 0260093;CS-0048697;EN300-105925;A905586;Z1201622715	126.06808	1.2612	missing	enammol	pluskal_enammol_5002_I8_id
OSPYIDWWAWGJPV-UHFFFAOYSA-N	OSPYIDWWAWGJPV	CC(C)n1cc(Cl)c(C(=O)O)n1	CC(C)n1cc(Cl)c(C(=O)O)n1	4-CHLORO-1-ISOPROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID	4-CHLORO-1-ISOPROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;1006493-69-1;4-chloro-1-(propan-2-yl)-1H-pyrazole-3-carboxylic acid;MFCD06805223;4-Chloro-1-isopropyl-pyrazole-3-carboxylic acid;4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid;SCHEMBL1431280;4-Chloro-1-(1-methylethyl)-1H-pyrazole-3-carboxylic acid;OSPYIDWWAWGJPV-UHFFFAOYSA-N;BBL040980;STL414490;AKOS000308827;CS-0439686;FT-0767919;EN300-92489;F2169-0555;Z1198171393;4-CHLORO-1-ISOPROPYL-1H-PYRAZOLE-3-CARBOXYLICACID	188.035255	1.7608900000000005	missing	enammol	pluskal_enammol_5002_I8_id
YTQCZSCAOKEFKV-UHFFFAOYSA-N	YTQCZSCAOKEFKV	O=C(O)C1Cc2c(cncc2)C1	O=C(O)C1Cc2c(cncc2)C1	932035-65-9	"932035-65-9;5H,6H,7H-cyclopenta[c]pyridine-6-carboxylic acid;6,7-dihydro-5H-cyclopenta[c]pyridine-6-carboxylic acid;SCHEMBL13156060;AKOS025148549;EN300-112065;5H,6H,7H-cyclopenta[c]pyridine-6-carboxylic acid hydrochloride;1803584-62-4;6,7-Dihydro-5H-cyclopenta[c]pyridine-6-carboxylic acid hydrochloride;""6,7-dihydro-5H-cyclopenta[c]pyridine-6-carboxylic acid;hydrochloride"";AKOS025392018;EN300-219563;Z2213893333;6,7-Dihydro-5H-cyclopenta[c]pyridine-6-carboxylicacidhydrochloride"	163.063329	0.7715799999999999	positive	enammol	pluskal_enammol_5002_I8_id
GSMINBPUFWCQJM-UHFFFAOYSA-N	GSMINBPUFWCQJM	Cc1cc(C(=O)O)c(C)n1C1CCCOC1	Cc1cc(C(=O)O)c(C)n1C1CCCOC1	2,5-dimethyl-1-(oxan-3-yl)-1H-pyrrole-3-carboxylic acid	2,5-dimethyl-1-(oxan-3-yl)-1H-pyrrole-3-carboxylic acid;1344295-04-0;2,5-dimethyl-1-(oxan-3-yl)pyrrole-3-carboxylic acid;AKOS012664747;CS-0245222;EN300-301697;2,5-dimethyl-1-(oxan-3-yl)-1H-pyrrole-3-carboxylicacid	223.120843	1.99051	positive	enammol	pluskal_enammol_5002_I8_id
OHPWUXLRWDOXFY-UHFFFAOYSA-N	OHPWUXLRWDOXFY	Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1	Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1	871547-64-7	871547-64-7;4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic Acid;4-(2-methylthiazol-4-yl)-1H-pyrrole-2-carboxylic acid;CHEMBL554576;4-(2-Methylthiazol-4-yl)-1H-pyrrole-2-carboxylicacid;SCHEMBL13354025;DTXSID30427903;HMS1767G09;AMY17636;WJB54764;BDBM50295886;MFCD07352167;AKOS000136369;SB62487;BS-13917;CS-0213110;EN300-14907;E73763;AB00742973-01;Z108578606	208.030648	1.65538	both	enammol	pluskal_enammol_5002_I8_id
DTGLJJGNYMKVHI-UHFFFAOYSA-N	DTGLJJGNYMKVHI	O=C(O)C1CCCCC1c1nc2ccccc2[nH]1	O=C(O)C1CCCCC1c1nc2ccccc2[nH]1	2-(1H-1,3-benzodiazol-2-yl)cyclohexane-1-carboxylic acid	2-(1H-1,3-benzodiazol-2-yl)cyclohexane-1-carboxylic acid;859179-44-5;2-(1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid;AKOS000141464;EN300-137235;2-(1H-1,3-benzodiazol-2-yl)cyclohexane-1-carboxylicacid	244.121178	2.4381699999999995	both	enammol	pluskal_enammol_5002_I8_id
NWTLBANZXWFZSD-UHFFFAOYSA-N	NWTLBANZXWFZSD	O=C(O)c1nn(C2CC2(F)F)cc1	O=C(O)c1nn(C2CC2(F)F)cc1	1-(2,2-Difluorocyclopropyl)-1H-pyrazole-3-carboxylic acid	1-(2,2-Difluorocyclopropyl)-1H-pyrazole-3-carboxylic acid;2219418-93-4;1-(2,2-difluorocyclopropyl)pyrazole-3-carboxylic acid;AKOS034181088;EN300-1708504;Z3189416901	188.039734	1.10669	missing	enammol	pluskal_enammol_5002_I9_id
DAMOOHCQZZFUPI-UHFFFAOYSA-N	DAMOOHCQZZFUPI	Cc1nc2c(C(=O)O)cnn2c(C(F)(F)F)c1	Cc1nc2c(C(=O)O)cnn2c(C(F)(F)F)c1	5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid	5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;695191-64-1;5-Methyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid;MFCD02253977;MLS000120649;CHEMBL1539751;DTXSID70404399;HMS2249J17;BBL039483;STK348771;AKOS000266164;5-methyl-7-(trifluoromethyl)-8-hydropyrazolo[1,5-a]pyrimidine-3-carboxylic aci d;LS-02766;SMR000097494;BB 0256807;CS-0080331;EN300-83525;D74133;SR-01000104611;SR-01000104611-1;Z1245633581;5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylicacid;Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 5-methyl-7-trifluoromethyl-	245.041211	1.37638	positive	enammol	pluskal_enammol_5002_I9_id
UBASAYYWWZYIRY-UHFFFAOYSA-N	UBASAYYWWZYIRY	O=C(NC1(C(=O)O)CCCC1)C1CC=CC1	O=C(NC1(C(=O)O)CCCC1)C1CC=CC1	1-(Cyclopent-3-ene-1-carboxamido)cyclopentane-1-carboxylic acid	1-(Cyclopent-3-ene-1-carboxamido)cyclopentane-1-carboxylic acid;AKOS014095402;CS-0288305;Z1250092058;1343350-18-4;1-(cyclopent-3-ene-1-amido)cyclopentane-1-carboxylic acid	223.120843	1.4661999999999993	both	enammol	pluskal_enammol_5002_I9_id
XYVCFEDFMLOASQ-UHFFFAOYSA-N	XYVCFEDFMLOASQ	O=C(O)C1(C2CC2)CC1	O=C(O)C1(C2CC2)CC1	[1,1'-bi(cyclopropane)]-1-carboxylic acid	[1,1'-bi(cyclopropane)]-1-carboxylic acid;60629-92-7;1-CYCLOPROPYLCYCLOPROPANE-1-CARBOXYLIC ACID;1-cyclopropylcyclopropanecarboxylic acid;1,1-DICYCLOPROPANECARBOXYLIC ACID;MFCD08704251;[1,1'-Bicyclopropyl]-1-carboxylic acid;SCHEMBL15114685;DTXSID20547280;AKOS005232353;DS-9669;PB43141;AM806774;SY057724;[1,1'-bi(cyclopropane)]-1-carboxylicacid;CS-0053024;EN300-93845;A868920	126.06808	1.2612	missing	enammol	pluskal_enammol_5002_I9_id
VJVCNAGVXRMLPL-UHFFFAOYSA-N	VJVCNAGVXRMLPL	O=C(O)Cc1c2ccccn2nc1	O=C(O)Cc1c2ccccn2nc1	118055-03-1	118055-03-1;2-{pyrazolo[1,5-a]pyridin-3-yl}acetic acid;2-pyrazolo[1,5-a]pyridin-3-ylacetic acid;2-(Pyrazolo[1,5-a]pyridin-3-yl)acetic acid;Pyrazolo[1,5-a]pyridine-3-acetic acid;F2199-0106;SCHEMBL1290470;DTXSID70556549;VJVCNAGVXRMLPL-UHFFFAOYSA-N;MFCD16620707;AKOS022639341;3-pyrazolo[1,5-a]pyridinyl acetic acid;SY159067;(Pyrazolo[1,5-a]pyridin-3-yl)acetic acid;2-(Pyrazolo[1,5-a]pyridin-3-yl)aceticacid;CS-0236940;EN300-175428;Z1255421791	176.058577	0.69248	positive	enammol	pluskal_enammol_5002_I9_id
SXYQKNZFBKJRMY-UHFFFAOYSA-N	SXYQKNZFBKJRMY	O=C(O)C1Cc2c(C1)nccc2	O=C(O)C1Cc2c(C1)nccc2	591768-76-2	"591768-76-2;5H,6H,7H-cyclopenta[b]pyridine-6-carboxylic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;SCHEMBL369170;SXYQKNZFBKJRMY-UHFFFAOYSA-N;FT-0736973;EN300-92179;6,7-Dihydro-5H-[1]pyrindine-6-carboxylic acid;5H,6H,7H-cyclopenta[b]pyridine-6-carboxylicacid;5H,6H,7H-cyclopenta[b]pyridine-6-carboxylic acid hydrochloride;220001-82-1;6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid hydrochloride;""6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;hydrochloride"";SCHEMBL3241637;VGYXEASWAXBWEH-UHFFFAOYSA-N;MFCD22370157;AKOS026705686;AT25950;SY322760;CS-0437063;EN300-249208;F8889-0095;Z1262528380;5H,6H,7H-cyclopenta[b]pyridine-6-carboxylicacidhydrochloride;6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid hydrochloride;6,7-DIHYDRO-5H-CYCLOPENTA[B]PYRIDINE-6-CARBOXYLIC ACID HCL"	163.063329	0.7715799999999999	positive	enammol	pluskal_enammol_5002_I9_id
JBZJYHGCTGBDMR-UHFFFAOYSA-N	JBZJYHGCTGBDMR	O=C(O)C1CC1c1c(F)ccc(F)c1	O=C(O)C1CC1c1c(F)ccc(F)c1	1157698-34-4	1157698-34-4;2-(2,5-difluorophenyl)cyclopropanecarboxylic acid;2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid;trans-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid;SCHEMBL5675810;DTXSID50619025;JBZJYHGCTGBDMR-UHFFFAOYSA-N;AKOS005217936;NS-01994;CS-0441524;FT-0653984;EN300-86338;F86918;2-(2,5-difluorophenyl)cyclopropanecarboxylicacid;2-(2,5-difluoro-phenyl)-cyclopropanecarboxylic acid;J-505490;W-204855;Z450468496	198.049236	2.09819	missing	enammol	pluskal_enammol_5002_I9_id
BJUBKZBRKKYOHV-UHFFFAOYSA-N	BJUBKZBRKKYOHV	Cc1nc(-c2c[nH]cc2C(=O)O)cs1	Cc1nc(-c2c[nH]cc2C(=O)O)cs1	4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylic acid	4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylic acid;1096868-02-8;DTXSID101213996;AKOS009459456;CS-0235138;EN300-153205;4-(2-Methyl-4-thiazolyl)-1H-pyrrole-3-carboxylic acid;Z415654164;4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylicacid	208.030648	1.65538	both	enammol	pluskal_enammol_5002_I9_id
OAJWIGSGACEMJZ-YUPRTTJUSA-N	OAJWIGSGACEMJZ	CC1OCC(C(F)(F)F)C1C(=O)O	C[C@@H]1OC[C@H](C(F)(F)F)[C@H]1C(=O)O	2137670-46-1	2137670-46-1;(2S,3R,4R)-2-Methyl-4-(trifluoromethyl)oxolane-3-carboxylic acid;EN300-716456;rac-(2R,3S,4S)-2-methyl-4-(trifluoromethyl)oxolane-3-carboxylic acid	198.050379	1.2844	negative	enammol	pluskal_enammol_5002_I10_id
XKPVROAHJNFQAE-UHFFFAOYSA-N	XKPVROAHJNFQAE	O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2	O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2	4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylic acid	4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylic acid;1096868-01-7;AKOS009459272;EN300-88641;Z415654154;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylicacid	245.068808	0.79155	positive	enammol	pluskal_enammol_5002_I10_id
RXHBTEVUVWXEBO-UHFFFAOYSA-N	RXHBTEVUVWXEBO	O=C(O)C1CNc2ccccc21	O=C(O)C1CNc2ccccc21	Indoline-3-carboxylic acid	"Indoline-3-carboxylic acid;39891-70-8;2,3-DIHYDRO-1H-INDOLE-3-CARBOXYLIC ACID;Indoline-3-carboxylicacid;SCHEMBL3749720;DTXSID20599284;RXHBTEVUVWXEBO-UHFFFAOYSA-N;MFCD03840629;AKOS006280722;AB16477;BS-3880;AC-23375;CS-0139342;FT-0601292;EN300-69590;A824788;Q-102581;2,3-dihydro-1H-indole-3-carboxylic acid hydrochloride;Indoline-3-carboxylic acid hydrochloride;1982760-98-4;83234-66-6;1H-Indole-3-carboxylic acid, 2,3-dihydro-, hydrochloride (1:1);""2,3-dihydro-1H-indole-3-carboxylic acid;hydrochloride"";Indoline-3-carboxylicacidhydrochloride;SB64988;EN300-762960"	163.063329	0.8449800000000001	positive	enammol	pluskal_enammol_5002_I10_id
CVBIZOAMGIAMEP-UHFFFAOYSA-N	CVBIZOAMGIAMEP	O=C(O)C1CC2(CC2)C1	O=C(O)C1CC2(CC2)C1	spiro[2.3]hexane-5-carboxylic acid	spiro[2.3]hexane-5-carboxylic acid;1273567-26-2;MFCD18791195;SCHEMBL17048783;spiro[2.3]hexane-5-carboxylicacid;YAC56726;AKOS013567139;SB18582;AS-51340;SY162002;CS-0056861;EN300-171777;P12444;A905684;F2147-2883	126.06808	1.2612	missing	enammol	pluskal_enammol_5002_I10_id
CWBFQTYHXMPEGA-UHFFFAOYSA-N	CWBFQTYHXMPEGA	O=C(O)C1CCCN(C(=O)C2CC=CC2)C1	O=C(O)C1CCCN(C(=O)C2CC=CC2)C1	1-(cyclopent-3-ene-1-carbonyl)piperidine-3-carboxylic acid	1-(cyclopent-3-ene-1-carbonyl)piperidine-3-carboxylic acid;1340390-73-9;AKOS014095574;CS-0291217;F1908-1245;Z1250092013	223.120843	1.2757999999999998	both	enammol	pluskal_enammol_5002_I10_id
NNYXSBYYHKZVHW-UHFFFAOYSA-N	NNYXSBYYHKZVHW	O=C(O)c1c2CC(F)(F)Cn2nc1	O=C(O)c1c2CC(F)(F)Cn2nc1	2361634-57-1	2361634-57-1;5,5-Difluoro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylic acid;5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazole-3-carboxylic acid;EN300-7432699;Z3766025996;5,5-difluoro-4H,5H,6H-pyrrolo[1,2-b]pyrazole-3-carboxylic acid	188.039734	0.6632799999999999	missing	enammol	pluskal_enammol_5002_I10_id
LMTSUYKFAUIZLZ-UHFFFAOYSA-N	LMTSUYKFAUIZLZ	O=C(O)c1nn(-c2c(F)cccn2)cn1	O=C(O)c1nn(-c2c(F)cccn2)cn1	SCHEMBL21818380	SCHEMBL21818380;1882594-01-5;1-(3-fluoropyridin-2-yl)-1,2,4-triazole-3-carboxylic acid;1-(3-fluoropyridin-2-yl)-1H-1,2,4-triazole-3-carboxylic acid;EN300-5380615;Z2154106101	208.039654	0.2548799999999997	positive	enammol	pluskal_enammol_5002_I10_id
KANGLPGGTDOWJO-UHFFFAOYSA-N	KANGLPGGTDOWJO	Cn1cnc2c(C(=O)O)cccc21	Cn1cnc2c(C(=O)O)cccc21	672957-92-5	672957-92-5;1-Methyl-4-benzimidazolecarboxylic Acid;1-methyl-1H-Benzimidazole-4-carboxylic acid;1-methylbenzimidazole-4-carboxylic acid;1H-Benzimidazole-4-carboxylicacid,1-methyl-(9CI);1-methyl-1H-1,3-benzodiazole-4-carboxylic acid;1-methyl-1H-benzo[d]imidazole-4-carboxylic acid;MFCD09751736;1H-Benzimidazole-4-carboxylic acid, 1-methyl-;SCHEMBL15808993;XBB95792;AKOS006328804;AS-47032;SY022483;CS-0210874;FT-0743453;EN300-200358;F11604;A867299;Z1198223126	176.058577	0.7883699999999998	positive	enammol	pluskal_enammol_5002_I10_id
ZCDVKVBJBHRXQO-UHFFFAOYSA-N	ZCDVKVBJBHRXQO	CC(C(=O)O)n1ccc(C(F)(F)F)n1	CC(C(=O)O)n1ccc(C(F)(F)F)n1	2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid	2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid;1006328-54-6;2-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid;2-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;MFCD04969236;2-(3-Trifluoromethyl-pyrazol-1-yl)-propionic acid;BBL038050;STK347007;AKOS000309172;CS-0264452;EN300-92818;2-(3-trifluoromethylpyrazol-1-yl)Propanoic acid;2-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)propanoicacid;F2169-0928	208.045962	1.49279	negative	enammol	pluskal_enammol_5002_I11_id
YBLSBWHFPXDRHC-UHFFFAOYSA-N	YBLSBWHFPXDRHC	Cc1nocc1C(=O)O	Cc1nocc1C(=O)O	3-Methylisoxazole-4-carboxylic acid	3-Methylisoxazole-4-carboxylic acid;17153-20-7;3-methyl-4-isoxazolecarboxylic acid;3-methyl-1,2-oxazole-4-carboxylic Acid;3-methyl-isoxazole-4-carboxylic acid;3-Methylisoxazole-4-carboxylicacid;4-Isoxazolecarboxylic acid, 3-methyl-;MFCD01318161;3-Methyl-4-isoxazolecarboxylicacid;4-Carboxy-3-methylisoxazole;SCHEMBL263448;DTXSID20404622;AM786;3-methylisoxazole-s-carboxylic acid;STK695175;AKOS003674106;CS-W002761;PS-5882;SY014142;A3783;FT-0616166;EN300-99518;3-Methyl-4-isoxazolecarboxylic acid, AldrichCPR;A811334;J-512856	127.026943	0.5718	negative	enammol	pluskal_enammol_5002_I11_id
KBGLLDCBYBKUIO-UHFFFAOYSA-N	KBGLLDCBYBKUIO	O=C(O)c1cc(-c2ccccc2)co1	O=C(O)c1cc(-c2ccccc2)co1	4-Phenylfuran-2-carboxylic acid	4-Phenylfuran-2-carboxylic acid;86471-28-5;2-Furancarboxylic acid, 4-phenyl-;4-phenyl-2-furoic acid;4-Phenylfuran-2-carboxylicacid;SCHEMBL3737353;4-phenyl-furan-2-carboxylic acid;KBGLLDCBYBKUIO-UHFFFAOYSA-N;AKOS015906820;CS-0456496;EN300-224697;A917010;Z1262519537	188.047344	2.21007	missing	enammol	pluskal_enammol_5002_I11_id
OKCMKOSSQZWTSI-UHFFFAOYSA-N	OKCMKOSSQZWTSI	Cc1cccc2ncc(C(=O)O)n12	Cc1cccc2ncc(C(=O)O)n12	5-Methylimidazo[1,2-a]pyridine-3-carboxylic acid	5-Methylimidazo[1,2-a]pyridine-3-carboxylic acid;1159832-24-2;5-METHYL-IMIDAZO[1,2-A]PYRIDINE-3-CARBOXYLIC ACID;CS-0441474;EN300-262363;W13265;5-Methylimidazo[1,2-a]pyridine-3-carboxylicacid;imidazo[1,2-a]pyridine-3-carboxylic acid,5-methyl-;lithium(1+) 5-methylimidazo[1,2-a]pyridine-3-carboxylate	176.058577	1.01729	positive	enammol	pluskal_enammol_5002_I11_id
LBHNNLZEKMLNAB-UHFFFAOYSA-N	LBHNNLZEKMLNAB	O=C(O)c1cncc(C2CC2)c1	O=C(O)c1cncc(C2CC2)c1	5-cyclopropylnicotinic acid	5-cyclopropylnicotinic acid;893738-23-3;5-cyclopropylpyridine-3-carboxylic acid;5-Cyclopropylnicotinicacid;SCHEMBL17067759;DTXSID10629584;LBHNNLZEKMLNAB-UHFFFAOYSA-N;AKOS004118884;KS-8381;CS-0224976;FT-0699161;EN300-1221121;A850910;J-517453;F2167-4839;Z992239762	163.063329	1.54778	positive	enammol	pluskal_enammol_5002_I11_id
FHSXRWUPFJOQNQ-UHFFFAOYSA-N	FHSXRWUPFJOQNQ	CC(C)CN1N=C(C(=O)O)CCC1=O	CC(C)CN1N=C(C(=O)O)CCC1=O	1-(2-methylpropyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid	1-(2-methylpropyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;923249-37-0;1-(2-METHYLPROPYL)-6-OXO-4,5-DIHYDROPYRIDAZINE-3-CARBOXYLIC ACID;1-ISOBUTYL-6-OXO-1,4,5,6-TETRAHYDROPYRIDAZINE-3-CARBOXYLIC ACID;AKOS008987869;EN300-72625;Z86096386;1-(2-methylpropyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylicacid	198.100442	0.7053999999999998	negative	enammol	pluskal_enammol_5002_I11_id
ICCCIYOAPRSCCA-UHFFFAOYSA-N	ICCCIYOAPRSCCA	O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1	O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1	AKOS014789610	AKOS014789610;Z1263583414;1-(1-benzofuran-2-amido)cyclopropane-1-carboxylic acid	245.068808	1.2966699999999998	both	enammol	pluskal_enammol_5002_I11_id
HALQFUWRVXLBIS-UHFFFAOYSA-N	HALQFUWRVXLBIS	O=C(O)c1cc(=O)c2c(ccc(Cl)c2)o1	O=C(O)c1cc(=O)c2c(ccc(Cl)c2)o1	5006-45-1	5006-45-1;6-Chlorochromone-2-carboxylic acid;6-chloro-4-oxo-4H-chromene-2-carboxylic acid;6-chloro-4-oxochromene-2-carboxylic acid;6-Chloro-4-oxo-4H-1-benzopyran-2-carboxylic acid;4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 6-CHLORO-4-OXO-;CHEMBL1458820;MFCD00847039;BRN 0185068;Acide chloro-6 chromone carboxylique-2 [French];Acide chloro-6 chromone carboxylique-2;Oprea1_151940;MLS000540758;SCHEMBL1504213;DTXSID00198198;HALQFUWRVXLBIS-UHFFFAOYSA-N;HMS1788H03;HMS2280J13;BBL012013;BDBM50489176;STK729280;AKOS000274354;MB01524;NCGC00247270-01;AS-47488;SMR000162075;(3-CHLOROMETHYL-PHENYL)-ACETICACID;AM20040573;C3174;CS-0206106;FT-0635512;6-chlor-4-oxo-4h-chromene-2-carboxylic acid;EN300-13285;VU0165718-3;6-chlorochromone-2-carboxylic acid, AldrichCPR;F13910;6 -chloro-4-oxo-4h-chromene-2-carboxylic acid;SR-01000051634;SR-01000051634-1;Z90122360;F1984-0170	223.987636	2.5613600000000005	negative	enammol	pluskal_enammol_5002_I11_id
BYVHWRKMSXVVAM-UHFFFAOYSA-N	BYVHWRKMSXVVAM	O=C(O)c1cc2c(cc1)CNC2	O=C(O)c1cc2c(cc1)CNC2	Isoindoline-5-carboxylic acid	"Isoindoline-5-carboxylic acid;685084-08-6;2,3-Dihydro-1H-isoindole-5-carboxylic acid;Isoindoline-5-carboxylicacid;SCHEMBL383984;DTXSID00611458;BCP27052;AKOS006282293;CS-0183251;A15752;EN300-130438;J-521549;2,3-dihydro-1H-isoindole-5-carboxylic acid hydrochloride;149353-72-0;ISOINDOLINE-5-CARBOXYLIC ACID HYDROCHLORIDE;ISOINDOLINE-5-CARBOXYLIC ACID HCL;Isoindoline-5-carboxylic acid, HCl;""2,3-dihydro-1H-isoindole-5-carboxylic acid;hydrochloride"";1H-ISOINDOLE-5-CARBOXYLIC ACID, 2,3-DIHYDRO-, HYDROCHLORIDE (1:1);ISOINDOLINE-5-CARBOXYLICACIDHYDROCHLORIDE;SCHEMBL9256350;DTXSID00681050;1H-Isoindole-5-carboxylic acid, 2,3-dihydro-, hydrochloride;AMY42401;ZFA35372;MFCD10699395;AKOS015893511;PB28170;SB10777;AS-50739;CS-0053974;FT-0685573;EN300-130618;P10992;J-521550;2,3-Dihydro-1H-isoindole-5-carboxylic acid--hydrogen chloride (1/1)"	163.063329	0.82387	positive	enammol	pluskal_enammol_5002_I12_id
ODPPPGVWSBDXFN-UHFFFAOYSA-N	ODPPPGVWSBDXFN	Cc1cnc(C(=O)O)o1	Cc1cnc(C(=O)O)o1	5-METHYLOXAZOLE-2-CARBOXYLIC ACID	5-METHYLOXAZOLE-2-CARBOXYLIC ACID;45676-69-5;5-methyl-1,3-oxazole-2-carboxylic acid;5-Methyl-oxazole-2-carboxylic acid;MFCD09835087;2-Oxazolecarboxylicacid, 5-methyl-;5-methyl-2-oxazolecarboxylic acid;5-METHYLOXAZOLE-2-CARBOXYLICACID;SCHEMBL16930689;AMY2485;DTXSID60627297;AKOS006327077;AB53258;BS-32457;CS-0183606;FT-0766443;EN300-218904;5-Methyloxazole-2-carboxylic acid 45676-69-5;A826873;lithium(1+) 5-methyl-1,3-oxazole-2-carboxylate	127.026943	0.5718000000000001	missing	enammol	pluskal_enammol_5002_I12_id
UPXQPBXFERQVDB-UHFFFAOYSA-N	UPXQPBXFERQVDB	COc1cc2c(cc1)C(CC(=O)O)CO2	COc1cc2c(cc1)C(CC(=O)O)CO2	2-(6-methoxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid	2-(6-methoxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid;93198-72-2;(6-methoxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid;SCHEMBL206775;UPXQPBXFERQVDB-UHFFFAOYSA-N;AKOS023491546;EN300-120459;(6-methoxy-2,3-dihydro-1-benzofuran-3-yl) acetic acid;2-(6-methoxy-2,3-dihydro-1-benzofuran-3-yl)aceticacid;Z1509003359	208.073559	0.6663699999999999	missing	enammol	pluskal_enammol_5002_I12_id
KVMLHAKBQWOXPY-UHFFFAOYSA-N	KVMLHAKBQWOXPY	O=C(O)C1C2CCC(C2)N1C(=O)c1ccccc1	O=C(O)C1C2CCC(C2)N1C(=O)c1ccccc1	AKOS033030438	AKOS033030438;Z108577052;2-benzoyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid	245.105193	1.7095900000000002	both	enammol	pluskal_enammol_5002_I12_id
ROBDZMBVLFHUIN-UHFFFAOYSA-N	ROBDZMBVLFHUIN	O=C(O)C1CC(O)(C2CCCCC2)C1	O=C(O)C1CC(O)(C2CCCCC2)C1	3-cyclohexyl-3-hydroxycyclobutane-1-carboxylic acid	3-cyclohexyl-3-hydroxycyclobutane-1-carboxylic acid;1517932-71-6;AKOS020277668;EN300-248879;3-cyclohexyl-3-hydroxycyclobutane-1-carboxylicacid;Z1470478870	198.125594	1.7924	negative	enammol	pluskal_enammol_5002_I12_id
VDLWTJCSPSUGOA-UHFFFAOYSA-N	VDLWTJCSPSUGOA	O=C(O)C1CCCc2ccccc21	O=C(O)C1CCCc2ccccc21	1914-65-4	1914-65-4;1,2,3,4-Tetrahydro-1-naphthoic acid;1,2,3,4-tetrahydronaphthalene-1-carboxylic acid;1-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-;1,2,3,4-Tetrahydro-naphthalene-1-carboxylic acid;Tetralin-1-carboxylic Acid;MFCD02179127;1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid;CHEMBL81606;1,2,3,4-Tetrahedro-naphthoic acid;MFCD07368364;MFCD07368365;1-TETRALINCARBOXYLIC ACID;(S)-(-)-1,2,3,4-Tetrahedro-naphthoic acid;tetrahydronaphthoic acid;SCHEMBL242244;F2191-0014;DTXSID80940758;VDLWTJCSPSUGOA-UHFFFAOYSA-N;1,2,3,4-Tetrahedronaphthoic acid;BCP08831;BBL104211;BDBM50022451;STL558075;AKOS001452907;AKOS016842282;AB11024;CS-W019746;FS-2878;SB44573;SY002157;SY021995;SY107224;(S)-1, 2, 3, 4-Tetrahydronaphthoic acid;AM20061133;FT-0600924;FT-0602580;FT-0642021;T2903;EN300-30407;1,2,3,4-tetrahydro-1-naphthoic acid, AldrichCPR;1,2,3,4-tetrahydro-naphthalen-1-carboxylic acid;A813492;A816684;AE-842/31479032;J-503767;Z235361249	176.08373	2.08168	missing	enammol	pluskal_enammol_5002_I12_id
NGXBNUBKGNITKG-UHFFFAOYSA-N	NGXBNUBKGNITKG	Cc1c2nnc(C(=O)O)cc2ccc1	Cc1c2nnc(C(=O)O)cc2ccc1	8-METHYLCINNOLINE-3-CARBOXYLIC ACID	8-METHYLCINNOLINE-3-CARBOXYLIC ACID;1146294-36-1;EN300-7424996	188.058577	1.09858	both	enammol	pluskal_enammol_5002_I12_id
KNPFNMWDLYTACJ-UHFFFAOYSA-N	KNPFNMWDLYTACJ	O=C(O)CCc1nc2c(cccc2Cl)[nH]1	O=C(O)CCc1nc2c(cccc2Cl)[nH]1	1179224-44-2	1179224-44-2;3-(7-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid;3-(7-chloro-1H-benzimidazol-2-yl)propanoic acid;3-(4-chloro-1H-benzimidazol-2-yl)propanoic acid;3-(7-Chloro-1h-benzo[d]imidazol-2-yl)propanoic acid;BBL019273;MFCD12150288;STL199563;AKOS010000877;AKOS023616832;VS-06893;EN300-101228;Z1695821991	224.035255	1.75037	both	enammol	pluskal_enammol_5002_I12_id
KAZDULIBDQUOFX-UHFFFAOYSA-N	KAZDULIBDQUOFX	O=C(O)c1csc(C2CCCO2)n1	O=C(O)c1csc(C2CCCO2)n1	2-(oxolan-2-yl)-1,3-thiazole-4-carboxylic acid	2-(oxolan-2-yl)-1,3-thiazole-4-carboxylic acid;1423031-12-2;STL302018;AKOS014666325;CS-0224262;EN300-118530;2-(oxolan-2-yl)-1,3-thiazole-4-carboxylicacid;Z1259144655;2-(tetrahydrofuran-2-yl)-1,3-thiazole-4-carboxylic acid	199.030314	1.58338	positive	enammol	pluskal_enammol_5002_I13_id
XCAXKZJNJCKTQH-UHFFFAOYSA-N	XCAXKZJNJCKTQH	O=C(O)c1cnc(-c2ccccc2)[nH]1	O=C(O)c1cnc(-c2ccccc2)[nH]1	2-Phenyl-1H-imidazole-4-carboxylic acid	"2-Phenyl-1H-imidazole-4-carboxylic acid;77498-98-7;2-phenyl-1H-imidazole-5-carboxylic acid;CHEMBL1232889;2-phenylimidazole-4-carboxylic acid;HGH57KDY8T;1H-Imidazole-4-carboxylic acid, 2-phenyl-;2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLICACIDHYDRATE;G14;2-phenyl-3H-imidazole-4-carboxylic Acid;SCHEMBL1080850;XCAXKZJNJCKTQH-UHFFFAOYSA-N;HMS3604D08;CS-D0591;BDBM50329857;MFCD00233379;STK897779;AKOS005173647;AKOS007930827;CCG-256344;DB07803;NCGC00339780-01;PD005019;BB 0262249;FT-0750548;EN300-81411;C75097;AB01332345-02;A865217;Q27097014;Z969202164;2-phenyl-1H-imidazole-4-carboxylic acid hydrochloride;1334149-04-0;""2-phenyl-1H-imidazole-5-carboxylic acid;hydrochloride"";8U3ON589MO;2-Phenyl-1H-imidazole-5-carboxylic acid hydrochloride;2-Phenylimidazole-4-carboxylic acid hydrochloride;1H-Imidazole-5-carboxylic acid, 2-phenyl-, hydrochloride (1:1);UNII-8U3ON589MO;SCHEMBL6861539;BS-30663;CS-0208965;EN300-81678;2-Phenyl-1H-imidazole-5-carboxylicacidhydrochloride"	188.058577	1.34017	both	enammol	pluskal_enammol_5002_I13_id
JXUYRARGOQDINZ-UHFFFAOYSA-N	JXUYRARGOQDINZ	O=C(O)c1noc2c1cccn2	O=C(O)c1noc2c1cccn2	Isoxazolo[5,4-b]pyridine-3-carboxylic acid	Isoxazolo[5,4-b]pyridine-3-carboxylic acid;1527913-59-2;[1,2]oxazolo[5,4-b]pyridine-3-carboxylic acid;CLC91359;isoxazolo[5,4-b]pyridine carboxylic;AKOS023541200;Isoxazolo[5,4-b]pyridine-3-carboxylicacid;EN300-255156;F14142;Z1813172822	164.022192	0.4378699999999997	missing	enammol	pluskal_enammol_5002_I13_id
DYLBOCYSPKINHW-UHFFFAOYSA-N	DYLBOCYSPKINHW	Cc1c(C(=O)O)ccc(NC(=O)C2CC=CC2)c1	Cc1c(C(=O)O)ccc(NC(=O)C2CC=CC2)c1	AKOS014095586	AKOS014095586;Z1250092179;4-(cyclopent-3-ene-1-amido)-2-methylbenzoic acid	245.105193	2.10789	both	enammol	pluskal_enammol_5002_I13_id
XAPNAYQZFZVSOE-UHFFFAOYSA-N	XAPNAYQZFZVSOE	O=C(O)c1cn(CCO)nc1C(F)(F)F	O=C(O)c1cn(CCO)nc1C(F)(F)F	1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1172727-80-8;AKOS026726572;CS-0290290;EN300-39633;Z391876238;1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	224.040877	0.48298	negative	enammol	pluskal_enammol_5002_I13_id
XMGAJGALUQJCQE-UHFFFAOYSA-N	XMGAJGALUQJCQE	COc1cccc2c1CC(C(=O)O)CO2	COc1cccc2c1CC(C(=O)O)CO2	5-methoxychroman-3-carboxylic Acid	5-methoxychroman-3-carboxylic Acid;112904-78-6;5-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;SCHEMBL8124168;SCHEMBL8489616;5-methoxychroman-3-carboxylicAcid;XMGAJGALUQJCQE-UHFFFAOYSA-N;MFCD18711521;AKOS022649305;BS-14393;CS-0150507;EN300-210177;A927283	208.073559	0.3513699999999999	positive	enammol	pluskal_enammol_5002_I13_id
LQNKEDJEXCZEBP-UHFFFAOYSA-N	LQNKEDJEXCZEBP	Cn1nncc1C(=O)O	Cn1nncc1C(=O)O	1-Methyl-1H-1,2,3-triazole-5-carboxylic acid	1-Methyl-1H-1,2,3-triazole-5-carboxylic acid;716361-91-0;3-methyltriazole-4-carboxylic acid;MFCD10696347;SCHEMBL263100;DTXSID00608909;LQNKEDJEXCZEBP-UHFFFAOYSA-N;AKOS006283437;AB57108;CS-W003953;DS-11990;SY108425;FT-0741615;1-Methyl-1H-1,2,3-triazole-5-carboxylicacid;EN300-147887;3-methyl-3H-1,2,3-triazole-4-carboxylic acid;3-methyl-3h-[1,2,3]triazole-4-carboxylic acid;A866401;F8887-7501;Z1198276419	127.038176	-0.54141	both	enammol	pluskal_enammol_5002_I13_id
AVLCYTRBQULWGZ-UHFFFAOYSA-N	AVLCYTRBQULWGZ	O=C(O)Cc1cc2c(cc1)CCC2	O=C(O)Cc1cc2c(cc1)CCC2	2,3-dihydro-1h-inden-5-ylacetic acid	2,3-dihydro-1h-inden-5-ylacetic acid;5453-98-5;2-(2,3-dihydro-1H-inden-5-yl)acetic acid;Indan-5-yl-acetic acid;5-Indanacetic acid;indan-5-acetic acid;1H-Indene-5-acetic acid, 2,3-dihydro-;indan-5-yl acetic acid;DTXSID20280847;AVLCYTRBQULWGZ-UHFFFAOYSA-N;HMS1700F01;NSC18918;BBL025824;MFCD06378266;NSC-18918;STL368337;AKOS000111841;2,3-Dihydro-1H-indene-5-acetic acid;BS-13725;2-(2,3-dihydro-1H-inden-5-yl)aceticacid;BB 0257905;CS-0308393;EN300-11851;W10203;2,3-Dihydro-1H-inden-5-ylacetic acid, AldrichCPR;Z57984662	176.08373	1.63827	missing	enammol	pluskal_enammol_5002_I13_id
NGCQILPCQQLXBX-UHFFFAOYSA-N	NGCQILPCQQLXBX	O=C(O)c1cn(CC(=O)N2CCCC2)nn1	O=C(O)c1cn(CC(=O)N2CCCC2)nn1	1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxylic acid	1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxylic acid;1208757-40-7;1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid;AKOS010299965;EN300-52384;D87010;Z744593282;1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxylicacid	224.09094	-0.4560100000000002	both	enammol	pluskal_enammol_5002_I14_id
VEXMJAAOVBVENI-UHFFFAOYSA-N	VEXMJAAOVBVENI	O=C(O)c1cncnc1C1CC1	O=C(O)c1cncnc1C1CC1	4-cyclopropylpyrimidine-5-carboxylic acid	4-cyclopropylpyrimidine-5-carboxylic acid;954232-79-2;SCHEMBL1014875;VEXMJAAOVBVENI-UHFFFAOYSA-N;TQ0069;AKOS010967804;4-cyclopropylpyrimidine-5-carboxylicacid;EN300-249857;Z851012270	164.058577	0.9427799999999996	both	enammol	pluskal_enammol_5002_I14_id
PMEKKJJZHNQEIZ-UHFFFAOYSA-N	PMEKKJJZHNQEIZ	Cn1cnc(C(=O)O)n1	Cn1cnc(C(=O)O)n1	1-Methyl-1H-1,2,4-triazole-3-carboxylic acid	1-Methyl-1H-1,2,4-triazole-3-carboxylic acid;815588-82-0;1-methyl-1,2,4-triazole-3-carboxylic acid;MFCD18072681;SCHEMBL1431215;PMEKKJJZHNQEIZ-UHFFFAOYSA-N;AKOS006384839;AS-39725;SY124461;CS-0037269;FT-0760201;1-methyl-1,2,4-tri-azole-3-carboxylic acid;1-Methyl-1H-1,2,4-triazole-3-carboxylicacid;EN300-214172;Z1205656886	127.038176	-0.5414100000000002	positive	enammol	pluskal_enammol_5002_I14_id
QRUXVXOIPLWZKN-UHFFFAOYSA-N	QRUXVXOIPLWZKN	O=C(O)c1nnc(OC2CCCC2)cc1	O=C(O)c1nnc(OC2CCCC2)cc1	6-(Cyclopentyloxy)pyridazine-3-carboxylic acid	6-(Cyclopentyloxy)pyridazine-3-carboxylic acid;1178265-21-8;6-cyclopentyloxypyridazine-3-carboxylic acid;6-(Cyclopentyloxy)pyridazine-3-carboxylicacid;EN300-352245	208.084792	0.9790799999999996	positive	enammol	pluskal_enammol_5002_I14_id
HZZFRGVOIXDTSE-UHFFFAOYSA-N	HZZFRGVOIXDTSE	CNC(C(=O)O)c1ccccc1Cl	CNC(C(=O)O)c1ccccc1Cl	1218559-78-4	"1218559-78-4;2-(2-chlorophenyl)-2-(methylamino)acetic acid;(2-chlorophenyl)(methylamino)acetic acid;SCHEMBL1160286;AKOS005265485;BS-12181;2-(2-chlorophenyl)-2-(methylamino)aceticacid;EN300-145416;2-(2-chlorophenyl)-2-(methylamino)acetic acid hydrochloride;1258639-29-0;""2-(2-chlorophenyl)-2-(methylamino)acetic acid;hydrochloride"";SCHEMBL1160125;CS-0257765;EN300-67672;Z1160899454;2-(2-chlorophenyl)-2-(methylamino)aceticacidhydrochloride"	199.040006	1.6303899999999998	positive	enammol	pluskal_enammol_5002_I14_id
FTPZAOFNEUTRSO-UHFFFAOYSA-N	FTPZAOFNEUTRSO	Cc1c(C(=O)O)cc(NC(=O)C2CC=CC2)cc1	Cc1c(C(=O)O)cc(NC(=O)C2CC=CC2)cc1	AKOS014095590	AKOS014095590;Z1250092233;5-(cyclopent-3-ene-1-amido)-2-methylbenzoic acid	245.105193	2.1078900000000003	both	enammol	pluskal_enammol_5002_I14_id
XOEKYPIBVOGCDG-UHFFFAOYSA-N	XOEKYPIBVOGCDG	O=C(O)c1ccc(-n2cccn2)cc1	O=C(O)c1ccc(-n2cccn2)cc1	4-(1H-Pyrazol-1-yl)benzoic acid	4-(1H-Pyrazol-1-yl)benzoic acid;16209-00-0;4-pyrazol-1-ylbenzoic acid;Benzoic acid, 4-(1H-pyrazol-1-yl)-;4-Pyrazol-1-yl-benzoic acid;4-(1-Pyrazolyl)benzoic Acid;MFCD02682056;4-(pyrazol-1-yl)benzoic acid;Oprea1_536854;SCHEMBL321724;DTXSID30353056;HMS1748B01;AMY11922;Benzoic acid, 4-(pyrazol-1-yl)-;STK500649;AKOS000104788;AC-2874;CS-W001008;PS-4290;SB34062;SDCCGMLS-0066004.P001;4-(1H-PYRAZOL-1-YL)BENZOICACID;SY003210;4-(1H-Pyrazol-1-yl)benzoic acid, 90%;BB 0217092;FT-0616477;P2499;EN300-12595;AF-399/40971736;W-205896;Z85923465;F3099-6577	188.058577	1.32578	positive	enammol	pluskal_enammol_5002_I14_id
QOBBIGITZNWWSZ-UHFFFAOYSA-N	QOBBIGITZNWWSZ	O=C(O)Cc1cc(C2CC2)ccc1	O=C(O)Cc1cc(C2CC2)ccc1	2-(3-cyclopropylphenyl)acetic acid	2-(3-cyclopropylphenyl)acetic acid;1540440-87-6;SCHEMBL23972333;2-(3-cyclopropylphenyl)aceticacid;AKOS018536927;CS-0120572;EN300-249323;A1-50759;Z2301499848	176.08373	2.08168	missing	enammol	pluskal_enammol_5002_I14_id
FQTSAWDHVYIQAC-UHFFFAOYSA-N	FQTSAWDHVYIQAC	CC(N)(C(=O)O)c1ccc(Cl)cc1	CC(N)(C(=O)O)c1ccc(Cl)cc1	2-amino-2-(4-chlorophenyl)propanoic Acid	2-amino-2-(4-chlorophenyl)propanoic Acid;4895-98-1;6303-34-0;SCHEMBL3619037;DTXSID40397264;FQTSAWDHVYIQAC-UHFFFAOYSA-N;NSC41966;MFCD02662599;NSC-41966;STL220112;AKOS000189628;AKOS016338806;2-amino-2-(4-chlorophenyl)propanoicAcid;AS-44050;EN300-43471;(RS)-2-amino-2-(4-chloro-phenyl)-propionic acid;Z317024852	199.040006	1.5437900000000002	positive	enammol	pluskal_enammol_5002_I15_id
HTCSFFGLRQDZDE-SECBINFHSA-N	HTCSFFGLRQDZDE	CC(N)(C(=O)O)c1ccccc1	C[C@](N)(C(=O)O)c1ccccc1	29738-09-8	"29738-09-8;(2R)-2-amino-2-phenylpropanoic acid;(R)-2-AMINO-2-PHENYLPROPANOIC ACID;(R)-2-phenyl-alanine;2-Phenyl-L-alanine;2-Phenylalanine;|A-phenylalanine;(R)-2-AMINO-2-PHENYL-PROPIONIC ACID;SCHEMBL220775;DTXSID70357432;HTCSFFGLRQDZDE-SECBINFHSA-N;MFCD07371948;AKOS022185195;AB33357;(R)-2-AMINO-2-PHENYLPROPANOICACID;CS-0199762;EN300-130519;A911988;Q27460877;(R)-2-Amino-2-phenyl-propionic acid (H-D-aMePhg-OH);(2R)-2-amino-2-phenylpropanoic acid hydrochloride;268749-51-5;(R)-2-Amino-2-phenylpropanoic acid hydrochloride;(R)-2-Amino-2-phenylpropionic acid hydrochloride;""(2R)-2-amino-2-phenylpropanoic acid;hydrochloride"";(R)-2-Amino-2-phenylpropionic acid, HCl;(R)-2-Amino-2-phenylpropanoicacidhydrochloride;SCHEMBL6369027;DTXSID50679366;MFCD12068676;AKOS022173101;CS-0170832;EN300-233340;A924965;(2R)-2-Amino-2-phenylpropanoic acid--hydrogen chloride (1/1)"	165.078979	0.89039	positive	enammol	pluskal_enammol_5002_I15_id
IJYVZCGPRUQYPX-UHFFFAOYSA-N	IJYVZCGPRUQYPX	CC1(C(=O)O)CCc2ccccc21	CC1(C(=O)O)CCc2ccccc21	1-methyl-2,3-dihydro-1H-indene-1-carboxylic acid	1-methyl-2,3-dihydro-1H-indene-1-carboxylic acid;33223-78-8;1-methyl-2,3-dihydroindene-1-carboxylic acid;SCHEMBL1997077;1-methyl-1-indanecarboxylic acid;IJYVZCGPRUQYPX-UHFFFAOYSA-N;ZB0719;AKOS014742678;EN300-151836;1-methyl-2,3-dihydro-1H-indene-1-carboxylicacid;Z1259317290	176.08373	1.86568	missing	enammol	pluskal_enammol_5002_I15_id
ZZSXDMIMZRXTCV-UHFFFAOYSA-N	ZZSXDMIMZRXTCV	O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1	O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1	AKOS015018760	AKOS015018760;Z1267815313;3-[(cyclohex-3-en-1-yl)carbamoyl]benzoic acid	245.105193	2.11388	both	enammol	pluskal_enammol_5002_I15_id
AXXDGYYOEPMSLD-UHFFFAOYSA-N	AXXDGYYOEPMSLD	Nc1c(C(=O)O)ncc2ccccc12	Nc1c(C(=O)O)ncc2ccccc12	4-aminoisoquinoline-3-carboxylic acid	4-aminoisoquinoline-3-carboxylic acid;1557541-30-6;4-aminoisoquinoline-3-carboxylicacid;AKOS020996195;EN300-256066	188.058577	0.6514599999999999	positive	enammol	pluskal_enammol_5002_I15_id
CNPSFBUUYIVHAP-UHFFFAOYSA-N	CNPSFBUUYIVHAP	CC1CCNC1C(=O)O	CC1CCNC1C(=O)O	3-methylpyrrolidine-2-carboxylic acid	"3-methylpyrrolidine-2-carboxylic acid;3005-84-3;MFCD00142987;3-methyl-dl-proline;3-methyl-pyrrolidine-2-carboxylic acid;SCHEMBL312743;3-methylpyrrolidine-2-carboxylicacid;3-Methyl-2-pyrrolidinecarboxylic acid;AKOS006316527;AB03831;AB76257;AT30159;SY018580;CS-0450676;FT-0647439;EN300-116707;3-methylpyrrolidine-2-carboxylic acid hydrochloride;14704-69-9;""3-methylpyrrolidine-2-carboxylic acid;hydrochloride"";AKOS026742571;PS-17909;E72830;EN300-139285;Z1708090072"	129.078979	0.0689999999999997	positive	enammol	pluskal_enammol_5002_I15_id
OXLQZJMKYWSCAN-UHFFFAOYSA-N	OXLQZJMKYWSCAN	Cc1nn(C2CCOCC2)c(C)c1C(=O)O	Cc1nn(C2CCOCC2)c(C)c1C(=O)O	1342464-27-0	1342464-27-0;3,5-Dimethyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxylic acid;3,5-dimethyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid;3,5-dimethyl-1-(oxan-4-yl)pyrazole-4-carboxylic acid;MFCD19611566;AKOS013250702;KS-8112;CS-0215912;EN300-309073;3,5-Dimethyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxylicacid	224.116092	1.38551	positive	enammol	pluskal_enammol_5002_I15_id
YPCKHPPKPKEHMI-UHFFFAOYSA-N	YPCKHPPKPKEHMI	CC(C)(C)OC(C(=O)O)c1ccccc1	CC(C)(C)OC(C(=O)O)c1ccccc1	2-(tert-butoxy)-2-phenylacetic acid	2-(tert-butoxy)-2-phenylacetic acid;66667-02-5;2-[(2-methylpropan-2-yl)oxy]-2-phenylacetic acid;SCHEMBL8080541;2-(tert-butoxy)-2-phenylaceticacid;CS-0223934;EN300-117108;Z362795384	208.109944	2.5726900000000006	missing	enammol	pluskal_enammol_5002_I15_id
INYMNQBAEUVHNX-UHFFFAOYSA-N	INYMNQBAEUVHNX	Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1	Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1	1-(4-methylphenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid	1-(4-methylphenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid;1017399-09-5;1-(4-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid;AKOS002676596;EN300-43827;1-(4-methylphenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylicacid	245.116427	2.04318	positive	enammol	pluskal_enammol_5002_I16_id
HXRMCZBDTDCCOP-UHFFFAOYSA-N	HXRMCZBDTDCCOP	O=C(O)c1c(Cl)cc(C(F)(F)F)cn1	O=C(O)c1c(Cl)cc(C(F)(F)F)cn1	80194-68-9	"80194-68-9;3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic Acid;3-Chloro-5-(trifluoromethyl)picolinic acid;80194-18-9;3-Chloro-5-trifluoromethylpyridine-2-carboxylic acid;2-PYRIDINECARBOXYLIC ACID, 3-CHLORO-5-(TRIFLUOROMETHYL)-;3-Chloro-5-trifluoromethyl-pyridine-2-carboxylic acid;MFCD00277482;87OR96929T;3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINECARBOXYLIC ACID;UNII-87OR96929T;fluopicolide TP2;SCHEMBL286688;3-Chloro-5-(trifluoromethyl)-2-pyridinecarboxylicacid;DTXSID101001096;HMS1665F08;CCG-53260;GEO-03227;AKOS005072308;AB05900;AE C657188;CS-W002605;DC-0726;3-chloro-5-trifluoromethylpicolinic acid;3-Chloro-5-(trifluoromethyl)picolinicacid;AC-25224;AC-29099;SY023410;3-chloro-5- (trifluoromethyl)picolinic acid;3-chloro-5-(trifluoromethyl)-picolinic acid;AM20061517;C3524;FT-0650008;FT-0688422;EN300-146152;A864733;3-Chloro-5-trifluoromethyl-2-pyridinecarboxylic acid;J-512258;SR-01000642435-1;3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylicacid;BRD-K69282606-001-02-1;Q27269832;Z1262328783;""2-Carboxy-3-Chloro-5-(Trifluoromethyl)Pyridine, 3-Chloro-5-(Trifluoromethyl)Picolinic Acid; 2-Pyridinecarboxylic Acid, 3-Chloro-6-(Trifluoromethyl)-; 2-Pyridinecarboxylicacid, 3-Chloro-5-(Trifluoromethyl)-; 5-Chloro-3-(trifluoromethyl)-2-pyridinecarboxylic acid;3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic Acid"";""3-Chloro-5-(trifluoromethyl)-2-pyridinecarboxylic acid; 3-Chloro-5-(trifluoromethyl)picolinic acid; 3-Chloro-5-(trifluoromethyl)pyridin-2-carboxylic acid; 3-Chloro-5-trifluoromethyl-pyridine-2-carboxylic acid"""	224.980441	2.34258	negative	enammol	pluskal_enammol_5002_I16_id
FUEMPHNPKCZCQE-UHFFFAOYSA-N	FUEMPHNPKCZCQE	O=C(O)c1ccccc1-c1ncc[nH]1	O=C(O)c1ccccc1-c1ncc[nH]1	2-(1H-imidazol-2-yl)benzoic acid	"2-(1H-imidazol-2-yl)benzoic acid;67792-82-9;2-(1h-imidazol-2-yl)-benzoic acid;2-imidazolylbenzoic acid;SCHEMBL297622;CHEMBL556097;DTXSID90587976;FUEMPHNPKCZCQE-UHFFFAOYSA-N;2-(1H-imidazol-2-yl)benzoicacid;MFCD08668828;STK503121;Benzoicacid,2-(1H-imidazol-2-yl)-;AKOS005171262;LS-01630;CS-0454844;FT-0679012;2-(1H-Imidazol-2-yl)benzoic acid, AldrichCPR;EN300-260879;A867190;Z1198180422;2-(1H-imidazol-2-yl)benzoic acid hydrochloride;4278-13-1;2-(1H-IMIDAZOL-2-YL)-BENZOIC ACID HCL;""2-(1H-imidazol-2-yl)benzoic acid;hydrochloride"";benzoic acid,2-(1h-imidazol-2-yl)-,hydrochloride;SCHEMBL5854599;EN300-262063"	188.058577	1.34017	both	enammol	pluskal_enammol_5002_I16_id
YKXBMAPPAMMNSY-UHFFFAOYSA-N	YKXBMAPPAMMNSY	Cc1c(CN)cc(C(=O)O)cc1	Cc1c(CN)cc(C(=O)O)cc1	3-(aminomethyl)-4-methylbenzoic acid	"3-(aminomethyl)-4-methylbenzoic acid;96084-37-6;SCHEMBL20045101;3-(aminomethyl)-4-methylbenzoicacid;AKOS013107049;CS-0345248;EN300-189534;3-(aminomethyl)-4-methylbenzoic acid hydrochloride;1087761-42-9;""3-(aminomethyl)-4-methylbenzoic acid;hydrochloride"";EN300-198061;3-(aminomethyl)-4-methylbenzoicacidhydrochloride;Z2417557044"	165.078979	0.9877900000000002	positive	enammol	pluskal_enammol_5002_I16_id
AKEXCWHQCBKPQG-UHFFFAOYSA-N	AKEXCWHQCBKPQG	O=C(O)Cc1cc2c(ccc(Cl)c2)[nH]1	O=C(O)Cc1cc2c(ccc(Cl)c2)[nH]1	2-(5-chloro-1H-indol-2-yl)acetic acid	2-(5-chloro-1H-indol-2-yl)acetic acid;720000-48-6;SCHEMBL5097277;AKEXCWHQCBKPQG-UHFFFAOYSA-N;AC8854;MFCD10035312;2-(5-chloro-1H-indol-2-yl)aceticacid;SY162005;EN300-156585	209.024356	1.96527	negative	enammol	pluskal_enammol_5002_I16_id
HXEACLLIILLPRG-RXMQYKEDSA-N	HXEACLLIILLPRG	O=C(O)C1CCCCN1	O=C(O)[C@H]1CCCCN1	1723-00-8	1723-00-8;(R)-Piperidine-2-carboxylic acid;D-pipecolic acid;D-Pipecolinic acid;D-Homoproline;d(+)-pipecolinic acid;(2R)-piperidine-2-carboxylic acid;(+)-Pipecolic acid;(D)-PIPECOLIC ACID;h-d-hopro-oh;Pipecolic acid, (+)-;(R)-pipecolic acid;(R)-Pipecolinic acid;2-Piperidinecarboxylic acid, (2R)-;D-(+)-Pipecolic acid;(r)-(+)-pipecolic acid;(+)-Pipecolinic acid;6-CARBOXYPIPERIDINE;(d)-(+)-pipercolic acid;D-piperidine-2-carboxylic acid;CHEMBL1231898;(R)-2-Piperidinecarboxylic acid;CHEBI:41582;XPO6784Z20;MFCD00064346;d-(+)-pipecolinic acid;acidepipecolique;UNII-XPO6784Z20;h-d-homopro-oh;(2R)-2-Piperidinecarboxylic acid;EINECS 217-024-4;D-hPro-OH;(+)-d-pipecolinic acid;D-(+)-Pipercolic acid;D-(+)- Pipecolic acid;D-Pipecolinic acid, 99%;SCHEMBL58642;(2r)-(+)-pipecolinic acid;R)-2-Piperidinecarboxylic acid;(R)-2-CARBOXYPIPERIDINE;(R)piperidine-2-carboxylic acid;2-(R)-piperidine carboxylic acid;DTXSID401347687;PIPECOLIC ACID, D-(+)-;2 -(R)-piperidine carboxylic acid;ACT07350;CS-D1144;HY-Y0181;PIPECOLIC ACID D-FORM [MI];(R)-()-2-Piperidinecarboxylic acid;BDBM50357228;AKOS005258386;AKOS006238612;AC-2836;DS-1095;(2r)-(+)-2-piperidinecarboxylic acid;AC-15333;AC-16524;AM20090026;P1830;EN300-91921;Q-102967;Q27104476;Z1741967418	129.078979	0.2131000000000001	positive	enammol	pluskal_enammol_5002_I16_id
SCKFWWNHOUWPSF-UHFFFAOYSA-N	SCKFWWNHOUWPSF	O=C(O)c1c(-c2ccccc2)cncc1	O=C(O)c1c(-c2ccccc2)cncc1	3-Phenylisonicotinic acid	"3-Phenylisonicotinic acid;104096-15-3;3-phenylpyridine-4-carboxylic Acid;MFCD04114253;3-Phenylisonicotinicacid;SCHEMBL2749796;DTXSID30376588;3-Phenyl-4-pyridinecarboxylic acid;3-Phenylpyridine-4-carboxylic?acid;4-Pyridinecarboxylicacid,3-phenyl-;AKOS006293429;SB52977;SY040039;TS-02815;CS-0060513;FT-0709461;EN300-136702;O11047;A850500;J-513065;""3-phenylpyridine-4-carboxylic acid;3-Phenylisonicotinic Acid"";3-phenylpyridine-4-carboxylic acid hydrochloride;2309463-57-6;""3-Phenylpyridine-4-carboxylic acid;hydrochloride"";3-Phenylisonicotinic acid hydrochloride;EN300-6764253;Z3630789736"	199.063329	2.01207	both	enammol	pluskal_enammol_5002_I16_id
UXLNWWCUHTZUTE-KOLCDFICSA-N	UXLNWWCUHTZUTE	CC1(C(=O)O)CC1c1ccccc1	C[C@]1(C(=O)O)C[C@@H]1c1ccccc1	1613519-81-5	1613519-81-5;(1S,2R)-1-METHYL-2-PHENYLCYCLOPROPANECARBOXYLIC ACID;(1S,2R)-1-methyl-2-phenylcyclopropane-1-carboxylic acid;SCHEMBL15766923;13005-22-6;AKOS034811100;AT28485;EN300-253210;EN300-705371;Z2298158000;(1S,2R)-1-METHYL-2-PHENYLCYCLOPROPANECARBOXYLICACID;rac-(1R,2S)-1-methyl-2-phenylcyclopropane-1-carboxylic acid	176.08373	2.21009	missing	enammol	pluskal_enammol_5002_I16_id
IGLXARCHGFRGSR-UHFFFAOYSA-N	IGLXARCHGFRGSR	O=C(O)c1cccn2cc(CN3CCCC3)nc12	O=C(O)c1cccn2cc(CN3CCCC3)nc12	2-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid	2-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylic acid;930395-71-4;AKOS000118102;EN300-26944;Z235344941;2-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-8-carboxylicacid;2-[(pyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-8-carboxylic acid	245.116427	1.3046699999999998	positive	enammol	pluskal_enammol_5002_I17_id
UJOYFRCOTPUKAK-MRVPVSSYSA-N	UJOYFRCOTPUKAK	NC(CC(=O)O)c1ccccc1	N[C@H](CC(=O)O)c1ccccc1	13921-90-9	"13921-90-9;(R)-3-amino-3-phenylpropionic acid;(R)-3-AMINO-3-PHENYLPROPANOIC ACID;(R)-3-Phenyl-beta-alanine;(3R)-3-amino-3-phenylpropanoic acid;D-beta-Phenylalanine;(R)-beta-phenylalanine;(3R)-3-amino-3-phenyl-propanoic acid;MFCD01076237;(R)-3-Amino-3-phenylpropanoicAcidHydrochloride;(R)-3-Amino-3-phenyl-propionic acid;(R)-3-amino-3-phenyl-propanoic acid;(betaR)-beta-Aminobenzenepropanoic Acid;D-BETA-PHE-OH;L-beta-Phenyl-beta-alanine;SCHEMBL288753;DK7F6342US;(R)-3-amino-3-phenylpropanoate;CHEBI:67172;UJOYFRCOTPUKAK-MRVPVSSYSA-N;L-3-Amino-3-phenylpropionic acid;AMY37509;(+)-3-Amino-3-phenylpropanoic acid;AKOS017344549;AC-6588;CS-W002742;3-Amino-3-phenylpropanoic acid, (R)-;AC-27002;DS-13622;(R)-3-AMINO-3-PHENYLPROPANOICACID;Benzenepropanoic acid, beta-amino-, (R)-;Benzenepropanoic acid, beta-amino-, (betaR)-;EN300-70533;C20487;Q27135665;""(R)-3-amino-3-phenylpropanoic acid;(R)-3-Amino-3-phenylpropionic Acid"";(3R)-3-amino-3-phenylpropanoic acid hydrochloride;83649-48-3;(R)-3-amino-3-phenylpropanoic acid hydrochloride;(R)-3-Amino-3-phenylpropionic acid hydrochloride;""(3R)-3-amino-3-phenylpropanoic acid;hydrochloride"";(R)-3-Amino-3-phenylpropionic acid, HCl;L-beta-Homophenylglycine hydrochloride;H-Phg-(C#CH2)OH.HCl;SCHEMBL4150999;ABEBCTCOPRULFS-DDWIOCJRSA-N;MFCD03092946;AKOS015889476;AC-5692;(R)-beta-Homophenylglycine hydrochloride;DS-16757;EN300-70588;(R)-3-amino-3-phenyl-propionic acid HCl salt;(R)-3-AMINO-3-PHENYLPROPANOIC ACID HCL;J-502208;Z1696091779"	165.078979	1.10639	positive	enammol	pluskal_enammol_5002_I17_id
IPXNXMNCBXHYLQ-UHFFFAOYSA-N	IPXNXMNCBXHYLQ	O=C(O)CN1CCCC1	O=C(O)CN1CCCC1	2-(Pyrrolidin-1-yl)acetic acid	"2-(Pyrrolidin-1-yl)acetic acid;37386-15-5;pyrrolidin-1-ylacetic acid;1-Pyrrolidineacetic acid;Pyrrolidin-1-yl-acetic acid;1-Pyrrolidinylacetic acid;2-pyrrolidin-1-ylacetic acid;2-(1-Pyrrolidyl)acetic Acid;MFCD04114075;Pyrrolidinylacetic acid;pyrrolidine-acetic acid;BAS 07870487;pyrrolidinyl acetic acid;Pyrrolidin-1-acetic acid;1-pyrrolidine-acetic acid;Pyrroldin-1-yl-acetic acid;(1-Pyrrolidinyl)acetic acid;1-Pyrrolidinylacetic acid #;SCHEMBL165228;DTXSID90328861;2-(Pyrrolidin-1-yl) acetic acid;BBL012295;STK392234;AKOS000268407;CS-W020371;NCGC00333252-01;AM803802;DS-18599;SY025097;1-Pyrrolidineaceticacid,hydrochloride(1:1);BB 0219133;FT-0678416;AB01329384-02;A854718;J-506589;Z197269292;2-(pyrrolidin-1-yl)acetic acid hydrochloride;6628-74-6;Pyrrolidin-1-yl-acetic acid hydrochloride;pyrrolidin-1-ylacetic acid hydrochloride;(pyrrolidin-1-yl)acetic acid hydrochloride;""2-pyrrolidin-1-ylacetic acid;hydrochloride"";Pyrrolidin-1-yl-acetic acid, HCl;2-(pyrrolidin-1-yl)aceticacidhydrochloride;1-Pyrrolidineacetic acid, hydrochloride;Pyrrolidin-1-yl-acetic acid hydrochloride, AldrichCPR;SCHEMBL1375922;DTXSID40515421;HIGULTVOVROJID-UHFFFAOYSA-N;NSC60996;Pyrrolidineacetic Acid Hydrochloride;2-(pyrrolidin-1-yl)acetic acid HCl;MFCD06801274;NSC-60996;NSC108221;carboxymeth ylpyrrolidine hydrochloride;pyrrolidinyl acetic acid hydrochloride;AKOS015849228;CS-W004008;NSC-108221;PS-8740;2-pyrrolidinyl acetic acid hydrochloride;FT-0688917;EN300-41375;F21166;J-506590;(Pyrrolidin-1-yl)acetic acid--hydrogen chloride (1/1)"	129.078979	0.1667999999999998	positive	enammol	pluskal_enammol_5002_I17_id
WQOGWVAXXVNUOX-UHFFFAOYSA-N	WQOGWVAXXVNUOX	O=C1CC(C(=O)O)c2c(cc(F)cc2)N1	O=C1CC(C(=O)O)c2c(cc(F)cc2)N1	923120-55-2	923120-55-2;7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid;7-FLUORO-2-OXO-1,2,3,4-TETRAHYDRO-4-QUINOLINECARBOXYLIC ACID;7-FLUORO-2-OXO-3,4-DIHYDRO-1H-QUINOLINE-4-CARBOXYLIC ACID;SCHEMBL16510815;MFCD08691352;AKOS005217092;BS-38649;EN300-26460;Z223437774;7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylicacid	209.048821	0.90078	negative	enammol	pluskal_enammol_5002_I17_id
KFNLXJCGJPSLIF-UHFFFAOYSA-N	KFNLXJCGJPSLIF	O=C(O)c1cc(-c2c(F)cccc2F)no1	O=C(O)c1cc(-c2c(F)cccc2F)no1	3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid	3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid;1152531-95-7;SCHEMBL19555995;CWB53195;AKOS005205673;CS-0260696;EN300-75623;F88397;3-(2,6-Difluorophenyl)isoxazole-5-carboxylic acid;3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylicacid;Z369737870	225.023749	1.88327	negative	enammol	pluskal_enammol_5002_I17_id
DBYLAWFMMVZTRR-UHFFFAOYSA-N	DBYLAWFMMVZTRR	O=C(O)c1cn(-c2ccccc2)cn1	O=C(O)c1cn(-c2ccccc2)cn1	1-Phenyl-1H-imidazole-4-carboxylic acid	"1-Phenyl-1H-imidazole-4-carboxylic acid;18075-64-4;1-phenylimidazole-4-carboxylic acid;1H-Imidazole-4-carboxylic acid, 1-phenyl-;MFCD13193504;SCHEMBL69486;DTXSID90634212;DBYLAWFMMVZTRR-UHFFFAOYSA-N;AKOS011335181;CCG-125352;CS-W021365;FS-2990;1-Phenyl-1H-imidazole-4-carboxylicacid;EN300-199685;A881068;J-505059;1-phenyl-1H-imidazole-4-carboxylic acid hydrochloride;1955494-28-6;""1-phenylimidazole-4-carboxylic acid;hydrochloride"";MFCD29991491;SY213907;EN300-264591;1-phenyl-1H-imidazole-4-carboxylicacidhydrochloride;Z2453099163"	188.058577	1.32578	positive	enammol	pluskal_enammol_5002_I17_id
FQLCTOUZKZFXHW-UHFFFAOYSA-N	FQLCTOUZKZFXHW	CC(C)(C)Cc1ncc(C(=O)O)s1	CC(C)(C)Cc1ncc(C(=O)O)s1	2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid	2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid;1344093-98-6;AKOS013204139;CS-0259595;EN300-736792;2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylicacid	199.0667	2.32048	both	enammol	pluskal_enammol_5002_I17_id
RMZYHRQIGZSXQM-UHFFFAOYSA-N	RMZYHRQIGZSXQM	Cn1nnc(C(=O)O)c1C(F)F	Cn1nnc(C(=O)O)c1C(F)F	5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid	5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid;1423028-04-9;5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid;SCHEMBL24174315;RMZYHRQIGZSXQM-UHFFFAOYSA-N;AKOS026699846;AT23356;EN300-119073;F8881-0134;5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylicacid	177.034983	0.3414799999999999	negative	enammol	pluskal_enammol_5002_I17_id
UJOYFRCOTPUKAK-QMMMGPOBSA-N	UJOYFRCOTPUKAK	NC(CC(=O)O)c1ccccc1	N[C@@H](CC(=O)O)c1ccccc1	(s)-3-amino-3-phenylpropionic acid	"(s)-3-amino-3-phenylpropionic acid;40856-44-8;(s)-3-amino-3-phenylpropanoic acid;(3S)-3-amino-3-phenylpropanoic acid;(s)-beta-phenylalanine;D-beta-Phenylalanine;(S)-3-amino-3-phenylpropanoate;(s)-3-amino-3-phenyl-propionic acid;(S)-3-Amino-3-phenylpropionicacid;MFCD01076238;SFE;L-beta-Phe-OH;s-beta-phenylalanine;(S)-ss-phenylalanine;GZ5N3GS3WH;Cambridge id 5100473;Oprea1_051046;SCHEMBL123765;CHEBI:68525;UJOYFRCOTPUKAK-QMMMGPOBSA-N;AMY14871;AKOS010394728;AKOS015853928;(betaS)-beta-Aminobenzenepropanoic acid;CS-W002743;(3S)-3-azanyl-3-phenyl-propanoic acid;AS-19757;A6811;Benzenepropanoic acid, beta-amino-, (betaS)-;EN300-68310;C20488;A825324;Q27136994;Z756925772;(3S)-3-amino-3-phenylpropanoic acid hydrochloride;83649-47-2;(S)-(-)-3-Amino-3-phenylpropionic acid hydrochloride;(S)-3-amino-3-phenylpropanoic acid hydrochloride;""(3S)-3-amino-3-phenylpropanoic acid;hydrochloride"";(S)-(-)-3-AMINO-3-PHENYLPROPIONICACIDHYDROCHLORIDE;(S)-(-)-3-Amino-3-phenylpropionic acid, HCl;D-beta-Homophenylglycine hydrochloride;(S)-3-Amino-3-phenylpropionic Acid Hydrochloride;(S)-(+)-3-Amino-3-phenylpropionic acid hydrochloride;(S)-(+)-3-Amino-3-phenylpropionic acid HCl;SCHEMBL3874351;H-D-Phg-(C#CH2)OH.HCl;DTXSID60647511;AMY14913;BCP13904;MFCD03092945;AKOS016843174;(S)-3-Phenyl-?-alanine Hydrochloride;AC-5693;(S)-beta-Homophenylglycine hydrochloride;(S)-3-Amino-3-Phenylpropanoic Acid HCl;AS-12845;(S)-3-Phenyl- beta -alanine Hydrochloride;EN300-70756;F12097;J-502315;(3S)-3-Amino-3-phenylpropanoic acid--hydrogen chloride (1/1)"	165.078979	1.10639	positive	enammol	pluskal_enammol_5002_I18_id
ZGIIYBQFEOZGIX-UHFFFAOYSA-N	ZGIIYBQFEOZGIX	CNC1(C(=O)O)CCC1	CNC1(C(=O)O)CCC1	1-(methylamino)cyclobutane-1-carboxylic acid	1-(methylamino)cyclobutane-1-carboxylic acid;1251391-67-9;SCHEMBL805255;BAC39167;AKOS011676358;AB91291;1-(methylamino)cyclobutane-1-carboxylicacid;EN300-220081	129.078979	0.2130999999999996	positive	enammol	pluskal_enammol_5002_I18_id
FLYDUXCFCARXHI-UHFFFAOYSA-N	FLYDUXCFCARXHI	O=C(O)c1ccnn1-c1ccccc1	O=C(O)c1ccnn1-c1ccccc1	1-phenyl-1H-pyrazole-5-carboxylic acid	1-phenyl-1H-pyrazole-5-carboxylic acid;1133-77-3;2-phenylpyrazole-3-carboxylic acid;2-Phenyl-2H-pyrazole-3-carboxylic acid;1H-Pyrazole-5-carboxylic acid, 1-phenyl-;1-phenylpyrazole-5-carboxylic acid;MFCD00463580;1H-Pyrazole-5-carboxylicacid, 1-phenyl-;NSC40268;(5-Carboxy-1H-pyrazol-1-yl)benzene;Oprea1_450118;Oprea1_581972;SCHEMBL856957;DTXSID70285029;FLYDUXCFCARXHI-UHFFFAOYSA-N;BAA13377;NSC-40268;STK396585;AKOS005433611;PS-4305;SDCCGMLS-0066053.P001;AC-28848;AM807326;SY004275;CS-0129574;FT-0608227;EN300-190090;1-phenyl-1H-pyrazole-5-carboxylic acid, AldrichCPR;W-204815;Z1201620214;5-ISOPROPYL-7-TRIFLUOROMETHYL-PYRAZOLO-[1,5-A]PYRIMIDINE-2-CARBOXYLICACID	188.058577	1.32578	both	enammol	pluskal_enammol_5002_I18_id
SAJMBBKTNYDWGD-UHFFFAOYSA-N	SAJMBBKTNYDWGD	O=C1CCc2cc(C(=O)O)c(F)cc2N1	O=C1CCc2cc(C(=O)O)c(F)cc2N1	7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid	7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid;1154353-67-9;7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid;SCHEMBL16992626;AKOS009471135;EN300-41391;Z419111326;7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylicacid	209.048821	0.91857	negative	enammol	pluskal_enammol_5002_I18_id
JLBPTHNSZBIABU-BDAKNGLRSA-N	JLBPTHNSZBIABU	CC1(C)C(C(=O)O)C1c1c(Cl)cncc1	CC1(C)[C@H](C(=O)O)[C@H]1c1c(Cl)cncc1	2227814-20-0	2227814-20-0;(1R,3R)-3-(3-Chloropyridin-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid;EN300-1976073;Z3271500530;rac-(1R,3R)-3-(3-chloropyridin-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid	225.055656	2.5044900000000005	both	enammol	pluskal_enammol_5002_I18_id
BVSIAYQIMUUCRW-UHFFFAOYSA-N	BVSIAYQIMUUCRW	O=C(O)Cc1noc2ccccc12	O=C(O)Cc1noc2ccccc12	4865-84-3	4865-84-3;2-(1,2-Benzisoxazol-3-yl)acetic acid;1,2-Benzisoxazole-3-acetic Acid;1,2-benzisoxazol-3-ylacetic acid;2-(1,2-benzoxazol-3-yl)acetic acid;2-(benzo[d]isoxazol-3-yl)acetic acid;benzo[d]isoxazol-3-yl-acetic acid;2-(1,2-Benzoxazol-3-Yl)ethanoic Acid;CHEMBL3792472;MFCD02180388;1,2-benzoxazol-3-ylacetic acid;NVU;NSC179803;(1,2-Benzisoxazol-3-yl)acetic Acid;Maybridge1_005391;Oprea1_695883;SCHEMBL75124;HMS556N01;DTXSID80306794;BVSIAYQIMUUCRW-UHFFFAOYSA-N;1,2-benzisoxazol-3yl-acetic acid;AMY13601;BDBM50162495;CCG-44972;2-benzo[d]isoxazol-3-yl-acetic acid;AKOS001105745;CS-W017376;NSC 179803;NSC-179803;SB37328;SDCCGMLS-0066152.P001;2-(benzo[d]isoxazol-3-yl)-acetic acid;AC-22758;AC-27285;SY026530;A7347;B2912;FT-0608352;EN300-14336;AE-508/09521058;10W-0718;J-506217;SR-01000634770-1;Q27463958;Z99600464;F2190-0005	177.042593	0.97177	negative	enammol	pluskal_enammol_5002_I18_id
JUQDBOUNSCDHRS-UHFFFAOYSA-N	JUQDBOUNSCDHRS	O=C(O)c1cc2c([nH]c(=O)cc2C(F)(F)F)o1	O=C(O)c1cc2c([nH]c(=O)cc2C(F)(F)F)o1	6-oxo-4-(trifluoromethyl)-6H,7H-furo[2,3-b]pyridine-2-carboxylic acid	6-oxo-4-(trifluoromethyl)-6H,7H-furo[2,3-b]pyridine-2-carboxylic acid;949739-51-9;6-oxo-4-(trifluoromethyl)-6,7-dihydrofuro[2,3-b]pyridine-2-carboxylic acid;C9H4F3NO4;JUQDBOUNSCDHRS-UHFFFAOYSA-N;AKOS009132857;EN300-29491;Z255150824;6-oxo-4-(trifluoromethyl)-6H,7H-furo[2,3-b]pyridine-2-carboxylicacid;6-oxo-4-(trifluoromethyl)-7H-furo[2,3-b]pyridine-2-carboxylic acid	247.009242	2.20015	negative	enammol	pluskal_enammol_5002_I18_id
LZSWPZWDUZTSDZ-UHFFFAOYSA-N	LZSWPZWDUZTSDZ	CN(C)C(=O)C1CCC(C(=O)O)CC1	CN(C)C(=O)C1CCC(C(=O)O)CC1	4-(dimethylcarbamoyl)cyclohexane-1-carboxylic acid	4-(dimethylcarbamoyl)cyclohexane-1-carboxylic acid;873458-57-2;SCHEMBL2950683;SCHEMBL2950685;LZSWPZWDUZTSDZ-UHFFFAOYSA-N;LZSWPZWDUZTSDZ-ZKCHVHJHSA-N;AKOS013095327;4-dimethylcarbamoylcyclohexanecarboxylic acid;EN300-133163;4-(dimethylcarbamoyl)cyclohexane-1-carboxylicacid;F8889-2244;Z1157727202;Trans-4-[(dimethylamino)carbonyl]cyclohexane-carboxylic acid;Trans-4-[(dimethylamino)carbonyl]cyclohexanecarboxylic acid	199.120843	0.9655999999999998	positive	enammol	pluskal_enammol_5002_I18_id
KRDFWGCVKLXKPE-UHFFFAOYSA-N	KRDFWGCVKLXKPE	O=C(O)CCC1CCO1	O=C(O)CCC1CCO1	3-(oxetan-2-yl)propanoic acid	"3-(oxetan-2-yl)propanoic acid;1429744-87-5;3-(oxetan-2-yl)propanoicacid;FT-0761485;EN300-255394;sodium 3-(oxetan-2-yl)propanoate;1955560-80-1;""sodium;3-(oxetan-2-yl)propanoate"";sodium3-(oxetan-2-yl)propanoate;EN300-254872"	130.062994	0.6400999999999999	missing	enammol	pluskal_enammol_5002_I19_id
SFPYKWFRFTVWDH-BYPYZUCNSA-N	SFPYKWFRFTVWDH	CC(NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O	C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O	AKOS018307001	AKOS018307001;Z1343101976;(2S)-2-[(2,3,4-trifluorophenyl)formamido]propanoic acid	247.045628	1.25209	negative	enammol	pluskal_enammol_5002_I19_id
GCZKIAHUIXWOGS-UHFFFAOYSA-N	GCZKIAHUIXWOGS	Nc1cc(C(=O)O)nc2ccccc12	Nc1cc(C(=O)O)nc2ccccc12	4-Aminoquinoline-2-carboxylic acid	4-Aminoquinoline-2-carboxylic acid;157915-66-7;2-Quinolinecarboxylic acid, 4-amino-;SCHEMBL1314146;DTXSID00626305;GCZKIAHUIXWOGS-UHFFFAOYSA-N;4-Amino-2-quinoline carboxylic acid;AKOS005198948;SB68314;CS-0370544;FT-0651019;EN300-114011;A809881;F1981-0136;Z1134164167	188.058577	0.6514599999999999	positive	enammol	pluskal_enammol_5002_I19_id
ZCAWGXVPOLRYFG-UHFFFAOYSA-N	ZCAWGXVPOLRYFG	O=C(O)CN1CC(C(F)(F)F)CCC1=O	O=C(O)CN1CC(C(F)(F)F)CCC1=O	2219408-90-7	2219408-90-7;2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]acetic acid;2-(2-Oxo-5-(trifluoromethyl)piperidin-1-yl)acetic acid;starbld0025938;AKOS034181094;EN300-1702839;Z3139132012	225.061278	0.8719000000000001	both	enammol	pluskal_enammol_5002_I19_id
RDGVQXNPOYVEKP-UHFFFAOYSA-N	RDGVQXNPOYVEKP	CC(C)CC1CC(C(=O)O)CC(=O)N1	CC(C)CC1CC(C(=O)O)CC(=O)N1	2-(2-methylpropyl)-6-oxopiperidine-4-carboxylic acid	2-(2-methylpropyl)-6-oxopiperidine-4-carboxylic acid;1443980-90-2;AKOS023365056;EN300-128579;2-(2-methylpropyl)-6-oxopiperidine-4-carboxylicacid;Z1614620569	199.120843	1.0119	both	enammol	pluskal_enammol_5002_I19_id
MQSRDBFTKHVMKV-UHFFFAOYSA-N	MQSRDBFTKHVMKV	O=C(O)Cc1cc2c(cc1)ocn2	O=C(O)Cc1cc2c(cc1)ocn2	153810-37-8	153810-37-8;2-(1,3-benzoxazol-5-yl)acetic acid;1,3-Benzoxazol-5-ylacetic acid;2-(Benzo[d]oxazol-5-yl)acetic acid;2-(Benzo[d]oxazol-5-yl)aceticacid;MLS000549310;(1,3-Benzoxazol-5-yl)acetic acid;Bionet2_001100;benzoxazol-5-yl-acetic acid;Benzooxazol-5-yl-acetic acid;SCHEMBL1892817;CHEMBL1310812;DTXSID80363024;MQSRDBFTKHVMKV-UHFFFAOYSA-N;HMS1367B22;HMS2389C22;MFCD04125031;AKOS005086979;SMR000168893;1,3-benzoxazol-5-ylacetic acid, AldrichCPR;CS-0308142;FT-0714733;EN300-1091723;2X-0870	177.042593	0.97177	missing	enammol	pluskal_enammol_5002_I19_id
FMXGFSMRUMHZLD-UHFFFAOYSA-N	FMXGFSMRUMHZLD	O=C(O)CN1C(=O)Cc2c1ccc(F)c2	O=C(O)CN1C(=O)Cc2c1ccc(F)c2	2-(5-Fluoro-2-oxo-3H-indol-1-yl)acetic acid	2-(5-Fluoro-2-oxo-3H-indol-1-yl)acetic acid;1538941-50-2;2-(5-fluoro-2-oxo-2,3-dihydro-1h-indol-1-yl)acetic acid;EN300-6740298	209.048821	0.3640799999999999	negative	enammol	pluskal_enammol_5002_I19_id
UCYRZTFPIWDEEI-UHFFFAOYSA-N	UCYRZTFPIWDEEI	Cc1c(C(=O)O)ccn1C1CC1	Cc1c(C(=O)O)ccn1C1CC1	1-cyclopropyl-2-methyl-1H-pyrrole-3-carboxylic acid	1-cyclopropyl-2-methyl-1H-pyrrole-3-carboxylic acid;1499520-27-2;1-cyclopropyl-2-methylpyrrole-3-carboxylic acid;AKOS023428635;EN300-226952;1-cyclopropyl-2-methyl-1H-pyrrole-3-carboxylicacid;Z1813130067	165.078979	1.7202	positive	enammol	pluskal_enammol_5002_I19_id
ADUDROSLTSCLAT-UHFFFAOYSA-N	ADUDROSLTSCLAT	N#CC1CC2(C1)CC(C(=O)O)C2	N#CC1CC2(C1)CC(C(=O)O)C2	6-cyanospiro[3.3]heptane-2-carboxylic acid	6-cyanospiro[3.3]heptane-2-carboxylic acid;28114-89-8;2-Cyanospiro[3.3]heptane-6-carboxylic acid;SCHEMBL24867731;MFCD20639089;AKOS017344386;SB11954;6-cyanospiro[3.3]heptane-2-carboxylicacid;CS-0067410;D73450;EN300-135706;Z1262513877	165.078979	1.40098	negative	enammol	pluskal_enammol_5002_I20_id
JCNOXGKQXXFWCM-UHFFFAOYSA-N	JCNOXGKQXXFWCM	Cc1cn2ncc(C(=O)O)c2nc1	Cc1cn2ncc(C(=O)O)c2nc1	6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid	6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;869941-96-8;6-Methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;Pyrazolo[1,5-a]pyrimidine-3-carboxylicacid, 6-methyl-;JCNOXGKQXXFWCM-UHFFFAOYSA-N;MLS000716806;SCHEMBL310126;CHEMBL1734653;AMY7596;DTXSID90424519;HMS2626L03;BBL040160;MFCD05861682;STK349944;AKOS000311406;AS-68798;SMR000278323;BB 0260633;CS-0080424;FT-0679635;EN300-230069;W12154;A862945;6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylicacid;Z339274996;6-Methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, AldrichCPR	177.053826	0.4122899999999999	positive	enammol	pluskal_enammol_5002_I20_id
PQZDKJGCDVTWMD-UHFFFAOYSA-N	PQZDKJGCDVTWMD	Cc1c(C(=O)O)ccc(NC(=O)C2CCCC2)c1	Cc1c(C(=O)O)ccc(NC(=O)C2CCCC2)c1	1281268-80-1	1281268-80-1;AKOS011099137;4-cyclopentaneamido-2-methylbenzoic acid;4-(Cyclopentanecarboxamido)-2-methylbenzoic acid;EN300-6553546;Z877701560	247.120843	2.3318900000000005	both	enammol	pluskal_enammol_5002_I20_id
OFJLLTAXRDUMJR-UHFFFAOYSA-N	OFJLLTAXRDUMJR	COc1nsc(OC)c1C(=O)O	COc1nsc(OC)c1C(=O)O	2137814-13-0	2137814-13-0;3,5-Dimethoxyisothiazole-4-carboxylic acid;dimethoxy-1,2-thiazole-4-carboxylic acid;3,5-dimethoxy-1,2-thiazole-4-carboxylic acid;starbld0013251;AKOS034083006;AT21067;EN300-729597;Z2915484340	189.009579	-0.12103	positive	enammol	pluskal_enammol_5002_I20_id
YAWHWVXBLLOCBD-UHFFFAOYSA-N	YAWHWVXBLLOCBD	CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O	CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O	208121-80-6	208121-80-6;SCHEMBL1742088;AKOS010514658;Alanine,N-(4-fluorobenzoyl)-2-methyl-;Z801786288;2-[(4-fluorophenyl)formamido]-2-methylpropanoic acid	225.080121	1.36399	both	enammol	pluskal_enammol_5002_I20_id
JPJANBPGVXZDAY-UHFFFAOYSA-N	JPJANBPGVXZDAY	CC(=O)NC1(C(=O)O)CCC(C)CC1	CC(=O)NC1(C(=O)O)CCC(C)CC1	1-acetamido-4-methylcyclohexane-1-carboxylic acid	1-acetamido-4-methylcyclohexane-1-carboxylic acid;90978-97-5;1-(acetylamino)-4-methylcyclohexanecarboxylic acid;MFCD11212103;AKOS008124692;BS-12124;EN300-55350;1-acetamido-4-methylcyclohexane-1-carboxylicacid;AB01006042-01;EN300-28272316;Z385441154;(1r,4r)-1-acetamido-4-methylcyclohexane-1-carboxylic acid;845506-86-7	199.120843	1.1559999999999997	both	enammol	pluskal_enammol_5002_I20_id
PMMYEEVYMWASQN-UHFFFAOYSA-N	PMMYEEVYMWASQN	O=C(O)C1CC(O)CN1	O=C(O)C1CC(O)CN1	4-hydroxyproline	4-hydroxyproline;4-hydroxypyrrolidine-2-carboxylic acid;6912-67-0;MFCD00064319;trans-4-Hydroxy-L-proline-d3;18610-59-8;CHEBI:20392;25249-07-4;30724-02-8;Proline, 4-hydroxy-;UNII-ZF3SDT86E7;1356016-86-8;L-Proline, 4-hydroxy-, labeled with tritium, trans-;cis-Hydroxyproline;allo-L-Hydroxyproline;L-Proline, allo-hydroxy-;MFCD00005252;MFCD00064320;NSC-206274;D-Proline, cis-;L-Proline, cis-;4Hyp;4-Hydroxyproline #;SCHEMBL22792;49761-17-3;CHEMBL1213475;DTXSID60861573;Pyrrolidin-4-ol-2-carboxylic acid;BCP00339;4-hydroxypyrrolidine-2-carboxylicacid;BBL001541;NSC122285;NSC206273;NSC206274;NSC206304;NSC524341;STK503752;AKOS000120765;AKOS016341054;AB00391;AB02585;MB00510;NSC 109549;NSC-122285;NSC-206273;NSC-206304;NSC-524341;PB47459;PS-6137;4-hydroxy-pyrrolidine-2-carboxylic acid;NCI60_001735;SY003829;SY003831;SY009610;SY009611;A5168;A7577;BB 0219895;CS-0454925;FT-0601718;FT-0634378;FT-0634831;FT-0639142;FT-0657494;FT-0658704;FT-0687372;cis-2-Aminocyclohexanol?hydrochloride(racemic);EN300-17169;E88341;Q411237;4-Hydroxypyrrolidine-2-carboxylic acid, AldrichCPR;F2191-0189;45180CC6-3061-475A-BA9E-E0160C6D1450;2(1H)-QUINOLINONE,5-[3-[(1,1-DIMETHYLETHYL)AMINO]-2-HYDROXYPROPOXY]-3,4-DIHYDRO-,MONOHYDROCHLORIDE;4-hydroxypyrrolidine-2-carboxylic acid hydrochloride;MFCD08436165;MFCD09749867;MFCD09953187;SCHEMBL1440264;AKOS025243578;AB44957;AB87148;PB26480;SB12488;3-AMINO-4-PHENYLAMINO-BENZOICACID;Cis-4-hydroxy-L-proline?monohydrochloride;SY008137;SY009616;SY017668;SY022664;FT-0647786;FT-0660894;FT-0682235;FT-0698247;EN300-42478;Z940713280	131.058243	-1.2062	both	enammol	pluskal_enammol_5002_I20_id
AUIRPPJGVZXBRO-UHFFFAOYSA-N	AUIRPPJGVZXBRO	COc1c2cc(C(=O)O)[nH]c2c(F)cc1	COc1c2cc(C(=O)O)[nH]c2c(F)cc1	7-fluoro-4-methoxy-1H-indole-2-carboxylic Acid	7-fluoro-4-methoxy-1H-indole-2-carboxylic Acid;383132-91-0;SCHEMBL1144985;AUIRPPJGVZXBRO-UHFFFAOYSA-N;AKOS022691792;CS-0434061;7-fluoro-4-methoxy-1H-indole-2-carboxylicAcid;EN300-188794;A929620	209.048821	1.06826	negative	enammol	pluskal_enammol_5002_I20_id
TUORVYSYPMGOBD-UHFFFAOYSA-N	TUORVYSYPMGOBD	Cc1cc(C(=O)NC2CCC(C(=O)O)C2)ccc1	Cc1cc(C(=O)NC2CCC(C(=O)O)C2)ccc1	AKOS015372541	AKOS015372541;Z1270060819;3-(3-methylbenzamido)cyclopentane-1-carboxylic acid	247.120843	1.8687	both	enammol	pluskal_enammol_5002_I21_id
MEFRDBYTHVUINK-UHFFFAOYSA-N	MEFRDBYTHVUINK	O=C(O)c1nc(OC(F)F)ccc1	O=C(O)c1nc(OC(F)F)ccc1	6-(Difluoromethoxy)picolinic acid	6-(Difluoromethoxy)picolinic acid;1522367-81-2;6-(DIFLUOROMETHOXY)PYRIDINE-2-CARBOXYLIC ACID;6-(Difluoromethoxy)picolinicacid;SCHEMBL15541410;XKC36781;MFCD27995886;AKOS027390994;KS-8708;CS-0058469;C72886;EN300-5241250;6-?(Difluoromethoxy)?-2-?pyridinecarboxylic acid;A908254;Z1889708486	189.023749	0.86408	negative	enammol	pluskal_enammol_5002_I21_id
MQRWLGCCLNOSLL-UHFFFAOYSA-N	MQRWLGCCLNOSLL	CC(C)C(=O)N1CCCCC1C(=O)O	CC(C)C(=O)N1CCCCC1C(=O)O	1103336-91-9	1103336-91-9;1-(2-methylpropanoyl)piperidine-2-carboxylic acid;1-Isobutyrylpiperidine-2-carboxylic acid;1-ISOBUTYRYL-2-PIPERIDINECARBOXYLIC ACID;SCHEMBL16371458;MFCD09048715;AKOS000132730;AKOS016355189;1-Isobutyrylpiperidine-2-carboxylicacid;SB41739;LS-09387;EN300-51803;AB01005437-01;Z85895902	199.120843	1.1081	both	enammol	pluskal_enammol_5002_I21_id
HNDSESMBMGSAFL-UHFFFAOYSA-N	HNDSESMBMGSAFL	O=C(O)Cn1ncc2c1nccc2	O=C(O)Cn1ncc2c1nccc2	882050-47-7	"882050-47-7;2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid;1H-Pyrazolo[3,4-b]pyridine-1-acetic acid;SCHEMBL4508432;HNDSESMBMGSAFL-UHFFFAOYSA-N;AKOS026742977;Pyrazolo[3,4-b]pyridin-1-yl-acetic acid;2-pyrazolo[3,4-b]pyridin-1-ylacetic acid;EN300-179264;2-{1H-pyrazolo[3,4-b]pyridin-1-yl}aceticacid;2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid hydrochloride;2093856-68-7;""2-pyrazolo[3,4-b]pyridin-1-ylacetic acid;hydrochloride"";EN300-366380;Z2753922085;2-{1H-pyrazolo[3,4-b]pyridin-1-yl}aceticacidhydrochloride"	177.053826	0.0874799999999997	positive	enammol	pluskal_enammol_5002_I21_id
RSTRSGPYIINOTA-UHFFFAOYSA-N	RSTRSGPYIINOTA	CC(=O)NC(C(=O)O)c1cc(C)c(F)cc1	CC(=O)NC(C(=O)O)c1cc(C)c(F)cc1	2-acetamido-2-(4-fluoro-3-methylphenyl)acetic acid	2-acetamido-2-(4-fluoro-3-methylphenyl)acetic acid;1342578-26-0;AKOS013014216;EN300-6671656;Z1147230485	225.080121	1.2864999999999998	both	enammol	pluskal_enammol_5002_I21_id
NYZDHGPFNPXPCM-UHFFFAOYSA-N	NYZDHGPFNPXPCM	O=C(O)c1cc2c(CCCC2)[nH]1	O=C(O)c1cc2c(CCCC2)[nH]1	4,5,6,7-Tetrahydro-1H-indole-2-carboxylic acid	4,5,6,7-Tetrahydro-1H-indole-2-carboxylic acid;131172-64-0;CHEMBL2324851;1H-Indole-2-carboxylicacid,4,5,6,7-tetrahydro-(9CI);BAS 01184239;Oprea1_235869;Oprea1_526320;SCHEMBL1423043;SCHEMBL3052213;DTXSID60354450;NYZDHGPFNPXPCM-UHFFFAOYSA-N;HMS1700F07;AB9986;BDBM50427216;MFCD01101168;AKOS000600232;WAY-300280;AS-45002;BB 0237576;CS-0217389;FT-0677045;4567_Tetrahydro_1H_indole_2_carboxylic_acid;EN300-74154;4,5,6,7-Tetrahydro-1H-indole-2-carboxylicacid;Z1166114418;4,5,6,7-Tetrahydro-1H-indole-2-carboxylic acid, AldrichCPR	165.078979	1.42757	missing	enammol	pluskal_enammol_5002_I21_id
FYGUSUBEMUKACF-UHFFFAOYSA-N	FYGUSUBEMUKACF	O=C(O)C1CC2C=CC1C2	O=C(O)C1CC2C=CC1C2	120-74-1	120-74-1;5-Norbornene-2-carboxylic acid;Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;Norbornenecarboxylic acid;5-Norbornene-2-carboxylic acid, exo-;Bicyclo(2.2.1)hept-2-ene-5-carboxylic acid;Bicyclo[2.2.1]-5-heptene-2-carboxylic acid;Bicyclo[2.2.1]hept-2-ene-5-carboxylic acid;exo-5-Norbornene-2-carboxylic acid;Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid;Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, exo-;Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, exo-;934-30-5;exo-Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid;exo-5-Norbornenecarboxylic acid;NSC 155661;5-Norbornene-2-carboxylic acid (8CI);BRN 3196451;norborn-5-ene-2-carboxylic acid;NSC-155661;67999-53-5;EINECS 204-422-8;NSC 152348;exo-Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;AI3-51329;5-norbornene-carboxylic acid;SCHEMBL75505;4-09-00-00224 (Beilstein Handbook Reference);5-norbomene-2-carboxylic acid;5-norbornen-2-carboxylic acid;2-norbornene-5-carboxylic acid;5-norbornene 2-carboxylic acid;CHEMBL276474;WLN: L55 A CUTJ FVQ;2-norborn-5-ene carboxylic acid;DTXSID80883313;MFCD00085356;NSC152348;NSC155661;5-Norbornene-2-carboxylic acid 97%;AKOS000120886;AKOS016311792;AKOS025243184;AC-4854;CS-W016495;NSC-152348;SB45385;SB45624;BP-24389;LS-13427;5-bicyclo[2,2,1]heptene-2-carboxylic acid;AM20080145;BB 0216344;BB 0301297;Bicyclo[2.2.1]hept-5-ene-2-carboxylicacid;FT-0622951;FT-0678039;N0667;bicyclo[2,2,1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-2-ene-6-carboxylic acid;bicyclo[2.2.1]hept-5-ene-3-carboxylic acid;EN300-21280;A804582;J-802156;(1S,4S,5S)-bicyclo[2.2.1]hept-2-ene-5-carboxylate;F3095-4888;Z104495016	138.06808	1.2832	missing	enammol	pluskal_enammol_5002_I21_id
UQJRFGJNASFIBU-UHFFFAOYSA-N	UQJRFGJNASFIBU	O=C(O)C1C2CCC1(c1cscn1)C2	O=C(O)C1C2CCC1(c1cscn1)C2	2230804-15-4	2230804-15-4;1-(1,3-thiazol-4-yl)bicyclo[2.1.1]hexane-5-carboxylic acid;1-(Thiazol-4-yl)bicyclo[2.1.1]hexane-5-carboxylic acid;rac-(1R,4R,5R)-1-(1,3-thiazol-4-yl)bicyclo[2.1.1]hexane-5-carboxylic acid;EN300-1708862	209.05105	1.84069	positive	enammol	pluskal_enammol_5002_I21_id
FMAQWBASBDYDPJ-UHFFFAOYSA-N	FMAQWBASBDYDPJ	O=C(O)c1c(-c2ccccc2)nco1	O=C(O)c1c(-c2ccccc2)nco1	4-Phenyloxazole-5-carboxylic acid	4-Phenyloxazole-5-carboxylic acid;1240599-64-7;4-phenyl-1,3-oxazole-5-carboxylic acid;4-phenyl-oxazole-5-carboxylic acid;4-Phenyloxazole-5-carboxylicacid;5-Oxazolecarboxylic acid, 4-phenyl-;MFCD16990195;AKOS022536743;EN300-215532;Z1416168731	189.042593	1.6050699999999998	negative	enammol	pluskal_enammol_5002_I22_id
ORGPJDKNYMVLFL-UHFFFAOYSA-N	ORGPJDKNYMVLFL	O=C(O)c1coc(=O)cc1	O=C(O)c1coc(=O)cc1	Coumalic acid	Coumalic acid;500-05-0;2-Oxo-2H-pyran-5-carboxylic acid;Cumalic acid;6-oxopyran-3-carboxylic acid;2H-Pyran-5-carboxylic acid, 2-oxo-;2-Oxopyran-5-carboxylic acid;.alpha.-Pyrone-5-carboxylic acid;2-Pyrone-5-carboxylic acid;alpha-Pyrone-5-carboxylic acid;OB1JPY343G;NSC-22978;2-Oxo-1,2H-pyran-5-carboxylic acid;Coumalicacid;2-Pentenedioic acid, 4-(hydroxymethylene)-, .delta.-lactone;UNII-OB1JPY343G;EINECS 207-899-0;NSC 22978;Coumalic acid, 97%;COUMALIC ACID [MI];SCHEMBL258740;6-oxo-pyran-3-carboxylic acid;CHEMBL216734;2-Pentenedioic acid, 4-(hydroxymethylene)-, delta-lactone;DTXSID60870569;(E)-2-Butenedioicaciddiethylester;.alpha.-Pyrone-3-carboxylic acid;CHEBI:180952;NSC22978;BBL009090;MFCD00006644;STK329418;2-Oxo-2H-pyran-5-carboxylic acid #;2-Pentenedioic acid, .delta.-lactone;AKOS000119258;SB40457;NCGC00336326-01;AS-17705;BP-12397;HY-32004;CS-0001427;FT-0624076;EN300-19035;2-OXO-1(2H)-PYRAN-5-CARBOXYLIC ACID;AB00990923-01;AB00990923-03;A827929;J-650096;Q-103227;Q19903002;F2170-0001;Z104472302;GLUTACONIC ACID, 4-(HYDROXYMETHYLENE)-, .DELTA.-LACTONE;InChI=1/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9	140.010959	1.18318	missing	enammol	pluskal_enammol_5002_I22_id
VGWIYXYVOPSYLV-UHFFFAOYSA-N	VGWIYXYVOPSYLV	Cn1cnc2c(C(=O)O)ccnc21	Cn1cnc2c(C(=O)O)ccnc21	78316-22-0	78316-22-0;3-Methyl-3H-imidazo[4,5-b]pyridine-7-carboxylic acid;3-METHYLIMIDAZO[4,5-B]PYRIDINE-7-CARBOXYLIC ACID;SCHEMBL18224928;MFCD18836658;LS-12894;C13583;EN300-211988;3-Methyl-3H-imidazo[4,5-b]pyridine-7-carboxylicacid	177.053826	0.1833699999999998	positive	enammol	pluskal_enammol_5002_I22_id
JRVJBDYVKQEJGL-UHFFFAOYSA-N	JRVJBDYVKQEJGL	Cc1c(C(=O)NC2(C(=O)O)CC2)occ1	Cc1c(C(=O)NC2(C(=O)O)CC2)occ1	AKOS014790640	AKOS014790640;Z1263583275;1-(3-methylfuran-2-amido)cyclopropane-1-carboxylic acid	209.068808	0.8255999999999999	both	enammol	pluskal_enammol_5002_I22_id
HTCSFFGLRQDZDE-VIFPVBQESA-N	HTCSFFGLRQDZDE	CC(N)(C(=O)O)c1ccccc1	C[C@@](N)(C(=O)O)c1ccccc1	13398-26-0	13398-26-0;(2S)-2-amino-2-phenylpropanoic acid;(S)-2-amino-2-phenylpropanoic acid;2-phenyl-d-alanine;(S)-2-AMINO-2-PHENYL-PROPIONIC ACID;(2S)-2-AMINO-2-PHENYLPROPANOICACID;2-(s)-phenylalanine;Benzeneacetic acid, a-amino-a-methyl-, (aS)-;SCHEMBL222049;CHEMBL3085306;HTCSFFGLRQDZDE-VIFPVBQESA-N;DTXSID901335235;(S)-2-amino-2-phenylpropanoicacid;(S)-2-Amino-2-phenylpropionic acid;MFCD07371947;(R)-ALPHA-METHYL-PHENYLGLYCINE;AKOS006287023;AB33354;(+)-(2S)-2-amino-2-phenylpropionic acid;EN300-127462	165.078979	0.89039	positive	enammol	pluskal_enammol_5002_I22_id
NDNGILAHKUDFSW-UHFFFAOYSA-N	NDNGILAHKUDFSW	CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O	CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O	2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid	2-(Cyclopent-3-ene-1-carboxamido)-3,3-dimethylbutanoic acid;AKOS014095580;CS-0272510;Z1250092066;1342779-52-5;2-[(cyclopent-3-en-1-yl)formamido]-3,3-dimethylbutanoic acid	225.136493	1.5681	both	enammol	pluskal_enammol_5002_I22_id
CMLOGIAOLIBOQF-UHFFFAOYSA-N	CMLOGIAOLIBOQF	O=C(O)C1CCCCC1C(=O)Nc1ccccc1	O=C(O)C1CCCCC1C(=O)Nc1ccccc1	2-(phenylcarbamoyl)cyclohexane-1-carboxylic Acid	2-(phenylcarbamoyl)cyclohexane-1-carboxylic Acid;78431-28-4;2-(phenylcarbamoyl)cyclohexanecarboxylic acid;Oprea1_442630;CMLOGIAOLIBOQF-UHFFFAOYSA-N;STK055961;AKOS000339534;AKOS016182630;VU0510772-1;2-[(Phenylamino)carnonyl)cyclohexanecarboxylic acid;Z57415446;F3148-7390	247.120843	2.13549	both	enammol	pluskal_enammol_5002_I22_id
JQVZBHFMBLSPCF-UHFFFAOYSA-N	JQVZBHFMBLSPCF	CC1CCC(C(C)C)C(N)(C(=O)O)C1	CC1CCC(C(C)C)C(N)(C(=O)O)C1	1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid	1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid;17138-10-2;1-amino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;SCHEMBL20533656;AKOS000173594;AKOS026744284;CS-0235512;EN300-157616;Z317024826;1-amino-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylicacid	199.157229	1.8607	positive	enammol	pluskal_enammol_5002_I22_id
XJYOBHXWBRKOQO-UHFFFAOYSA-N	XJYOBHXWBRKOQO	O=C(O)c1noc(-c2ccccc2)c1	O=C(O)c1noc(-c2ccccc2)c1	5-Phenylisoxazole-3-carboxylic acid	5-Phenylisoxazole-3-carboxylic acid;14441-90-8;5-Phenyl-isoxazole-3-carboxylic acid;5-Phenyl-3-isoxazolecarboxylic acid;5-phenyl-1,2-oxazole-3-carboxylic acid;3-Isoxazolecarboxylic acid, 5-phenyl-;MFCD00464221;CHEMBL1353492;MLS000124058;3-Isoxazolecarboxylicacid, 5-phenyl-;BAS 03395092;5-PHENYLISOXAZOLE-3-CARBOXYLICACID;SCHEMBL71299;DTXSID30162701;XJYOBHXWBRKOQO-UHFFFAOYSA-N;HMS1692P15;HMS2473C12;5-phenylisoxazol-3-carboxylic acid;BCP18440;BBL010111;BDBM50459229;STK298725;AKOS000263514;AB06187;AS-5265;CS-W022424;NCGC00245524-01;AM807330;SMR000124594;SY015090;5-Phenylisoxazole-3-carboxylic acid, 97%;BB 0241845;FT-0694777;P2020;EN300-23509;W-205606;F1984-0179;Z150871934	189.042593	1.6050699999999998	missing	enammol	pluskal_enammol_5002_J3_id
HUBCVSQYCPCWEB-KNVOCYPGSA-N	HUBCVSQYCPCWEB	O=C(O)CN1C(=O)C2CC=CCC2C1=O	O=C(O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	34896-18-9	34896-18-9;2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetic acid;2-[(3aR,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]acetic acid;2-[(3aR,7aS)-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]acetic acid;2-rac-[(3aR,7aS)-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]acetic acid, cis;Rel-2-((3aR,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetic acid;starbld0014184;EN300-225673	209.068808	0.0221999999999999	negative	enammol	pluskal_enammol_5002_J3_id
ACDCIGNJWLEXTH-UHFFFAOYSA-N	ACDCIGNJWLEXTH	Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1	Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1	AKOS015373911	AKOS015373911;Z1270059292;3-(2-methylbenzamido)cyclopentane-1-carboxylic acid	247.120843	1.8687	both	enammol	pluskal_enammol_5002_J3_id
VVYFVYPPRVLBSG-UHFFFAOYSA-N	VVYFVYPPRVLBSG	O=C(O)c1nn(Cn2cccn2)cc1Cl	O=C(O)c1nn(Cn2cccn2)cc1Cl	1006473-31-9	1006473-31-9;4-chloro-1-(1H-pyrazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid;1-((1H-Pyrazol-1-yl)methyl)-4-chloro-1H-pyrazole-3-carboxylic acid;MFCD04967772;4-chloro-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxylic acid;BBL039800;STK349354;AKOS000306600;CS-0264409;EN300-92730;1-((1H-Pyrazol-1-yl)methyl)-4-chloro-1H-pyrazole-3-carboxylicacid;4-chloro-1-[(1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid	226.025753	0.8822899999999994	both	enammol	pluskal_enammol_5002_J3_id
YDRRCUWMPDQDFA-UHFFFAOYSA-N	YDRRCUWMPDQDFA	O=C(O)c1c[nH]ncc1=O	O=C(O)c1c[nH]ncc1=O	5-hydroxypyridazine-4-carboxylic acid	5-hydroxypyridazine-4-carboxylic acid;21579-35-1;4-oxo-1H-pyridazine-5-carboxylic acid;5-hydroxy-4-pyridazinecarboxylic acid;SCHEMBL3523197;5-hydroxypyridazine-4-carboxylicacid;AKOS006386393;AKOS022718567;CS-0438372;FT-0739473;EN300-243828;Z2510259337	140.022192	0.3132799999999999	both	enammol	pluskal_enammol_5002_J3_id
NDFQRSMGWGHELT-UHFFFAOYSA-N	NDFQRSMGWGHELT	O=C(O)c1cc2c(cc1Cl)OCO2	O=C(O)c1cc2c(cc1Cl)OCO2	2591-26-6	2591-26-6;6-chloro-1,3-dioxaindane-5-carboxylic acid;6-chloro-1,3-benzodioxole-5-carboxylic acid;6-chloro-2H-1,3-benzodioxole-5-carboxylic acid;SCHEMBL4472381;NDFQRSMGWGHELT-UHFFFAOYSA-N;DTXSID901261963;CAA59126;AKOS022274896;6-chloro-2H-1,3-benzodioxole-5-carboxylicacid;EN300-343889;Z1269153006	199.987636	0.7873700000000001	missing	enammol	pluskal_enammol_5002_J3_id
VRYIJQUGXFEYGO-UHFFFAOYSA-N	VRYIJQUGXFEYGO	N#Cc1c(F)c(C(=O)O)ncc1	N#Cc1c(F)c(C(=O)O)ncc1	4-Cyano-3-fluoropicolinic acid	4-Cyano-3-fluoropicolinic acid;1803753-87-8;4-Cyano-3-fluoropicolinicacid;4-cyano-3-fluoropyridine-2-carboxylic acid;EN300-302209;Z2311148851	166.017856	0.68116	missing	enammol	pluskal_enammol_5002_J3_id
PYCXQEIWKWWRHZ-UHFFFAOYSA-N	PYCXQEIWKWWRHZ	Cc1c(C(=O)O)n2cccnc2n1	Cc1c(C(=O)O)n2cccnc2n1	2-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid	2-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;90830-11-8;Imidazo[1,2-a]pyrimidine-3-carboxylic acid, 2-methyl-;SCHEMBL17745192;DTXSID10442371;MFCD07368659;AKOS000164197;AM804531;TS-00176;CS-0094353;FT-0758643;EN300-43831;2-methylimidazo[1,2-a]pyrimidine-3-carboxylicacid;J-510056;F1972-0002;Z316174644	177.053826	0.41229	both	enammol	pluskal_enammol_5002_J3_id
QQPMDRGNNFKVEL-UHFFFAOYSA-N	QQPMDRGNNFKVEL	O=C(O)c1coc2c1CCCC2	O=C(O)c1coc2c1CCCC2	436085-66-4	436085-66-4;4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid;4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid;SCHEMBL6762800;AKOS023202741;CS-0236164;4,5,6,7-tetrahydrobenzofuran-3-carboxylicacid;EN300-1694158;Z1262556218	166.062994	1.69247	missing	enammol	pluskal_enammol_5002_J4_id
DVHQMZULSWDQIF-UHFFFAOYSA-N	DVHQMZULSWDQIF	COc1c(CC(=O)O)c(Cl)ccc1	COc1c(CC(=O)O)c(Cl)ccc1	2-(2-chloro-6-methoxyphenyl)acetic acid	2-(2-chloro-6-methoxyphenyl)acetic acid;170737-94-7;(2-Chloro-6-methoxyphenyl)acetic acid;SCHEMBL4435429;DVHQMZULSWDQIF-UHFFFAOYSA-N;AKOS024073337;2-(2-chloro-6-methoxyphenyl)aceticacid;EN300-137777;Z1269125423	200.024022	1.45858	missing	enammol	pluskal_enammol_5002_J4_id
YDOBIWATTBNXMG-UHFFFAOYSA-N	YDOBIWATTBNXMG	O=C(O)C1(S(=O)(=O)c2ccccc2)CC1	O=C(O)C1(S(=O)(=O)c2ccccc2)CC1	1-(phenylsulfonyl)cyclopropanecarboxylic acid	1-(phenylsulfonyl)cyclopropanecarboxylic acid;97383-41-0;Cyclopropanecarboxylic acid, 1-(phenylsulfonyl)-;1-(benzenesulfonyl)cyclopropane-1-carboxylic acid;IFLab1_004539;Cambridge id 5144090;Oprea1_213870;Oprea1_299693;SCHEMBL3936342;DTXSID90354903;HMS1424O07;MFCD00547146;AKOS000131917;AT19671;SDCCGMLS-0065546.P001;IDI1_010294;BS-36409;1-(phenylsulfonyl)cyclopropanecarboxylicacid;EN300-73292;1-(phenylsulfonyl)cyclopropane-1-carboxylic acid;SR-01000196849;SR-01000196849-1;1-benzenesulfonyl-cyclopropanecarboxylic acid, AldrichCPR;F0909-0069;Z255116814	226.02998	0.96949	negative	enammol	pluskal_enammol_5002_J4_id
YGTFDJRCCBKLDM-UHFFFAOYSA-N	YGTFDJRCCBKLDM	O=C(O)c1cc(-c2ccccc2)no1	O=C(O)c1cc(-c2ccccc2)no1	3-phenylisoxazole-5-carboxylic acid	3-phenylisoxazole-5-carboxylic acid;14442-12-7;3-Phenyl-5-isoxazolecarboxylic acid;3-phenyl-1,2-oxazole-5-carboxylic acid;5-isoxazolecarboxylic acid, 3-phenyl-;MFCD01936010;3-Phenyl-isoxazole-5-carboxylic acid;3-Phenylisoxazole-5-carboxylicacid;VTW;SCHEMBL212382;3-phenylisoxazole-5-carboxylic;CHEMBL4089780;DTXSID00353245;YGTFDJRCCBKLDM-UHFFFAOYSA-N;HMS1696E11;STK341646;3-phenyl-5-isoxazole carboxylic acid;AKOS000303426;AB10572;12L-318S;AM807331;SY007342;3-Phenylisoxazole-5-carboxylic acid, 97%;CS-0085257;FT-0697684;P2390;EN300-36619;A808212;J-513055;Z57140876	189.042593	1.60507	negative	enammol	pluskal_enammol_5002_J4_id
WADVQDFAXHNQJQ-UHFFFAOYSA-N	WADVQDFAXHNQJQ	Cc1nn2CCC(=O)N(CC(=O)O)c2c1	Cc1nn2CCC(=O)N(CC(=O)O)c2c1	2-{2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetic acid	2-{2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetic acid;931346-52-0;2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)acetic acid;AKOS004911455;EN300-157498;Z1509681723;2-{2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}aceticacid	209.080041	-0.4225000000000001	both	enammol	pluskal_enammol_5002_J4_id
ANFVWZFBIOBMTE-UHFFFAOYSA-N	ANFVWZFBIOBMTE	Cc1c(CCC(=O)O)c(C)c2c(C)nn(C)c2n1	Cc1c(CCC(=O)O)c(C)c2c(C)nn(C)c2n1	3-{tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid	3-{tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid;901864-71-9;3-(1,3,4,6-tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid;3-(1,3,4,6-tetramethylpyrazolo[3,4-b]pyridin-5-yl)propanoic acid;BLB86471;MFCD08729243;AKOS000200452;CCG-131430;CS-0243641;EN300-26659;SR-01000095764;SR-01000095764-1;Z227834606;3-{tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanoicacid;3-(1,3,4,6-Tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid, AldrichCPR;3-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid	247.132077	1.2634999999999998	both	enammol	pluskal_enammol_5002_J4_id
IRJAFYDJCLVTRN-UHFFFAOYSA-N	IRJAFYDJCLVTRN	Cc1nn2cccnc2c1C(=O)O	Cc1nn2cccnc2c1C(=O)O	2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid	2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;96319-38-9;2-Methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;SCHEMBL3714513;Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 2-methyl-;DTXSID70390208;WDA31938;MFCD06011084;STK506128;AKOS000505652;AB22992;AS-81914;CS-0080358;FT-0753163;EN300-49569;C91735;2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylicacid	177.053826	0.4122899999999999	positive	enammol	pluskal_enammol_5002_J4_id
IABMSFZLDSRRQZ-UHFFFAOYSA-N	IABMSFZLDSRRQZ	O=C(O)c1n[nH]ccc1=O	O=C(O)c1n[nH]ccc1=O	1246668-88-1	1246668-88-1;4-hydroxypyridazine-3-carboxylic acid;4-oxo-1,4-dihydropyridazine-3-carboxylic acid;17417-55-9;SCHEMBL352338;IABMSFZLDSRRQZ-UHFFFAOYSA-N;DTXSID801287322;4-hydroxy-3-Pyridazinecarboxylic acid;AKOS006383894;AKOS026727021;EN300-125543;Z1205496521	140.022192	0.3132799999999998	both	enammol	pluskal_enammol_5002_J4_id
HZKYILQRNRLEFR-UHFFFAOYSA-N	HZKYILQRNRLEFR	Cn1cc(N2CC(C(=O)O)CC2=O)cn1	Cn1cc(N2CC(C(=O)O)CC2=O)cn1	1-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid	1-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid;1153971-08-4;MFCD09834171;1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid;STK352676;AKOS005168596;CS-0264348;EN300-92633;Z431527914;1-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylicacid;1-(1-METHYL-1H-PYRAZOL-4-YL)-5-OXO-3-PYRROLIDINECARBOXYLIC ACID	209.080041	-0.5230100000000002	both	enammol	pluskal_enammol_5002_J5_id
KEBVOFVJYCXIBZ-UHFFFAOYSA-N	KEBVOFVJYCXIBZ	O=C(O)c1c2CCCNc2ccc1	O=C(O)c1c2CCCNc2ccc1	1,2,3,4-tetrahydroquinoline-5-carboxylic acid	1,2,3,4-tetrahydroquinoline-5-carboxylic acid;114527-54-7;1,2,3,4-Tetrahydroquinoline-5-carboxylicacid;5-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-;SCHEMBL5227788;DTXSID70552783;KEBVOFVJYCXIBZ-UHFFFAOYSA-N;MFCD08691270;AKOS008083509;CS-0141113;5-Quinolinecarboxylicacid,1,2,3,4-tetrahydro;EN300-26274;C80065;A920701;Z221528972;1,2,3,4-tetrahydroquinoline-5-carboxylic acid, AldrichCPR	177.078979	1.25287	positive	enammol	pluskal_enammol_5002_J5_id
YGQGAKVXUXMDDO-UHFFFAOYSA-N	YGQGAKVXUXMDDO	CN(C)c1c(Cl)cc(C(=O)O)cn1	CN(C)c1c(Cl)cc(C(=O)O)cn1	5-chloro-6-(dimethylamino)pyridine-3-carboxylic acid	5-chloro-6-(dimethylamino)pyridine-3-carboxylic acid;813424-73-6;3-Pyridinecarboxylic acid, 5-chloro-6-(dimethylamino)-;SCHEMBL12991927;AKOS000215103;CS-0243598;EN300-266121;5-chloro-6-(dimethylamino)pyridine-3-carboxylicacid;Z330799454	200.035255	1.06388	positive	enammol	pluskal_enammol_5002_J5_id
SKXBVWGGQFGPID-UHFFFAOYSA-N	SKXBVWGGQFGPID	O=C(O)CC1CS(=O)(=O)c2ccccc21	O=C(O)CC1CS(=O)(=O)c2ccccc21	130105-46-3	130105-46-3;2-(1,1-dioxo-2,3-dihydro-1lambda6-benzothiophen-3-yl)acetic acid;2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid;SCHEMBL7430025;AKOS009555983;CS-0238441;EN300-195456;Z426022024;2-(1,1-Dioxido-2,3-dihydrobenzo[b]thiophen-3-yl)acetic acid	226.02998	0.8694800000000003	negative	enammol	pluskal_enammol_5002_J5_id
IUGDSTMXFRDRLY-UHFFFAOYSA-N	IUGDSTMXFRDRLY	O=C(O)c1cc2c(CCCC2)o1	O=C(O)c1cc2c(CCCC2)o1	4,5,6,7-tetrahydrobenzofuran-2-carboxylic acid	4,5,6,7-tetrahydrobenzofuran-2-carboxylic acid;1369138-08-8;4,5,6,7-Tetrahydro-1-benzofuran-2-carboxylic acid;MFCD22032683;4,5,6,7-tetrahydrobenzofuran-2-carboxylicacid;EN300-373474	166.062994	1.69247	missing	enammol	pluskal_enammol_5002_J5_id
ZRHVPSJSUOYNOY-UHFFFAOYSA-N	ZRHVPSJSUOYNOY	Cn1ccc(CC(=O)O)n1	Cn1ccc(CC(=O)O)n1	(1-methyl-1H-pyrazol-3-yl)acetic acid	"(1-methyl-1H-pyrazol-3-yl)acetic acid;1177318-00-1;2-(1-methyl-1H-pyrazol-3-yl)acetic acid;2-(1-methylpyrazol-3-yl)acetic acid;MFCD12028051;SCHEMBL16156123;CXB31800;BBL104425;STL415654;AKOS005169382;SB21942;(1-Methyl-1H-pyrazole-3-yl)acetic acid;BS-13342;BB 0251966;CS-0037801;EN300-92442;A857842;(1-Methyl-1H-pyrazol-3-yl)acetic acid, AldrichCPR;2-(1-methyl-1H-pyrazol-3-yl)acetic acid hydrochloride;1357353-48-0;""2-(1-methylpyrazol-3-yl)acetic acid;hydrochloride"";SCHEMBL23581663;AKOS026726157;AB93297;AM806204;EN300-258702;2-(1-methyl-1H-pyrazol-3-yl)aceticacidhydrochloride;F8880-9086"	140.058577	-0.0075099999999999	positive	enammol	pluskal_enammol_5002_J5_id
XWQIEMRCIPUTMI-UHFFFAOYSA-N	XWQIEMRCIPUTMI	O=C(O)c1nn(-c2ccncc2)cc1	O=C(O)c1nn(-c2ccncc2)cc1	1-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid	1-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid;911463-81-5;1-pyridin-4-ylpyrazole-3-carboxylic acid;SCHEMBL1816062;XWQIEMRCIPUTMI-UHFFFAOYSA-N;AKOS013773704;EN300-173486;1-(pyridin-4-yl)-1H-pyrazole-3-carboxylicacid;F8888-4734;Z1230013497	189.053826	0.72078	positive	enammol	pluskal_enammol_5002_J5_id
VLSSEQJQTAEUKH-UHFFFAOYSA-N	VLSSEQJQTAEUKH	Cc1ccc(C2C(C)CCCN2CC(=O)O)cc1	Cc1ccc(C2C(C)CCCN2CC(=O)O)cc1	AKOS025439583	AKOS025439583;Z1243766812;2-[3-methyl-2-(4-methylphenyl)piperidin-1-yl]acetic acid	247.157229	2.7432000000000007	positive	enammol	pluskal_enammol_5002_J5_id
SITAFLYAZRCCOA-UHFFFAOYSA-N	SITAFLYAZRCCOA	Cn1ccc(N2CC(C(=O)O)CC2=O)n1	Cn1ccc(N2CC(C(=O)O)CC2=O)n1	1-(1-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid	1-(1-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid;1171097-21-4;MFCD09834170;STK352675;AKOS005168595;CS-0264350;EN300-92637;Z558509778;1-(1-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylicacid;1-(1-METHYL-1H-PYRAZOL-3-YL)-5-OXO-3-PYRROLIDINECARBOXYLIC ACID	209.080041	-0.5230100000000002	both	enammol	pluskal_enammol_5002_J6_id
JXVNDNKYPJNLGX-UHFFFAOYSA-N	JXVNDNKYPJNLGX	O=C(O)c1c2CCCCc2ncc1	O=C(O)c1c2CCCCc2ncc1	5,6,7,8-Tetrahydroquinoline-4-carboxylic acid	"5,6,7,8-Tetrahydroquinoline-4-carboxylic acid;854864-18-9;5,6,7,8-Tetrahydroquinoline-4-carboxylicacid;EN300-118735;5,6,7,8-tetra-hydroquinoline-4-carboxylic acid;5,6,7,8-tetrahydroquinoline-4-carboxylic acid hydrochloride;1993217-72-3;""5,6,7,8-tetrahydroquinoline-4-carboxylic acid;hydrochloride"";MFCD29050573;AKOS025142130;EN300-325846"	177.078979	1.49447	both	enammol	pluskal_enammol_5002_J6_id
JJSGCVHXVXTUOI-UHFFFAOYSA-N	JJSGCVHXVXTUOI	Cc1cc2c(cc1)S(=O)(=O)C(C(=O)O)C2	Cc1cc2c(cc1)S(=O)(=O)C(C(=O)O)C2	1893315-30-4	1893315-30-4;5-methyl-1,1-dioxo-2,3-dihydro-1lambda6-benzothiophene-2-carboxylic acid;5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid;AKOS034131429;EN300-1589283;Z2733259417;5-Methyl-2,3-dihydrobenzo[b]thiophene-2-carboxylic acid 1,1-dioxide	226.02998	0.5605900000000001	negative	enammol	pluskal_enammol_5002_J6_id
DFGPPMUENMUUDV-UHFFFAOYSA-N	DFGPPMUENMUUDV	COc1c(OC)cc(C(=O)O)c(F)c1	COc1c(OC)cc(C(=O)O)c(F)c1	2-Fluoro-4,5-dimethoxybenzoic acid	2-Fluoro-4,5-dimethoxybenzoic acid;79474-35-4;Benzoic acid, 2-fluoro-4,5-dimethoxy-;MFCD06208568;2-Fluoro-4,5-dimethoxybenzoicacid;2-Fluoro-4,5-dimethoxy-benzoic acid;SCHEMBL1766160;DTXSID70345955;AMY32297;AKOS012163220;2-Fluoro-4,5-dimethoxybenzoic acid #;DS-16073;SY113063;CS-0150613;EN300-107381;A864851;Z1026450452;InChI=1/C9H9FO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12	200.048487	0.5615700000000001	missing	enammol	pluskal_enammol_5002_J6_id
VOAKNFVZEGNOKV-UHFFFAOYSA-N	VOAKNFVZEGNOKV	O=C(O)c1c2CCCCn2nc1	O=C(O)c1c2CCCCn2nc1	307307-97-7	307307-97-7;4,5,6,7-Tetrahydropyrazolo[1,5-a]pyridine-3-carboxylic acid;4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxylic acid;Pyrazolo[1,5-a]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-;MFCD09056813;4,5,6,7-TETRAHYDRO-PYRAZOLO[1,5-A]PYRIDINE-3-CARBOXYLIC ACID;SCHEMBL1812696;DTXSID20620466;VOAKNFVZEGNOKV-UHFFFAOYSA-N;AMY21450;AKOS005264620;AB49678;AS-47676;SY192867;CS-0044995;FT-0649803;EN300-90058;A21950;F15203;J-514055;F2199-0087;Z1157651582;4H,5H,6H,7H-Pyrazolo[1,5-a]-pyridine-3-carboxylic acid;Pyrazolo[1,5-a]pyridine-3-carboxylic acid,4,5,6,7-tetrahydro-	166.074228	0.8081799999999999	positive	enammol	pluskal_enammol_5002_J6_id
UHHHXFUMRLHTJJ-UHFFFAOYSA-N	UHHHXFUMRLHTJJ	O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1	O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1	1260780-99-1	1260780-99-1;1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid;UHHHXFUMRLHTJJ-UHFFFAOYSA-N;DTXSID801160201;AKOS026727864;EN300-157359;Z1723492276;1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylicacid;Cyclopropanecarboxylic acid, 1-[3-fluoro-5-(trifluoromethyl)phenyl]-	248.046042	2.851280000000001	negative	enammol	pluskal_enammol_5002_J6_id
CVVXBWFAPQPDCQ-UHFFFAOYSA-N	CVVXBWFAPQPDCQ	Cn1cc(CC(=O)O)cn1	Cn1cc(CC(=O)O)cn1	2-(1-methyl-1H-pyrazol-4-yl)acetic acid	2-(1-methyl-1H-pyrazol-4-yl)acetic acid;1152582-56-3;2-(1-methylpyrazol-4-yl)acetic acid;(1-Methyl-1H-pyrazol-4-yl)-acetic acid;MFCD09925217;1H-Pyrazole-4-acetic acid, 1-methyl-;SCHEMBL4360008;1-Methylpyrazole-4-acetic Acid;CVVXBWFAPQPDCQ-UHFFFAOYSA-N;CWB58256;AKOS009325792;(1-Methyl-1H-pyrazol-4-yl)-aceticacid;2-(1-methyl-1H-pyrazol-4-yl)aceticacid;BS-13267;SY180393;CS-0055087;EN300-63872;C77601;A1-42286;(1-Methyl-1H-pyrazol-4-yl)-acetic acid, AldrichCPR;F8881-1512;Z382816606	140.058577	-0.0075100000000001	positive	enammol	pluskal_enammol_5002_J6_id
QJOLBVFQPQOKON-UHFFFAOYSA-N	QJOLBVFQPQOKON	O=C(O)c1c(-n2cccn2)nccc1	O=C(O)c1c(-n2cccn2)nccc1	2-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid	2-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid;1019075-47-8;2-pyrazol-1-ylpyridine-3-carboxylic acid;2-(1H-pyrazol-1-yl)nicotinic acid;SCHEMBL7090852;AKOS000263292;CS-0244690;EN300-28893;2-(1H-pyrazol-1-yl)pyridine-3-carboxylicacid;Z240114856	189.053826	0.72078	positive	enammol	pluskal_enammol_5002_J6_id
UGYRMZVUHVMADQ-UHFFFAOYSA-N	UGYRMZVUHVMADQ	O=C(O)c1nc2c(cc1)CCCC2	O=C(O)c1nc2c(cc1)CCCC2	5,6,7,8-tetrahydroquinoline-2-carboxylic acid	"5,6,7,8-tetrahydroquinoline-2-carboxylic acid;197007-84-4;SCHEMBL8167353;AKOS023558640;CS-0102434;5,6,7,8-tetrahydroquinoline-2-carboxylicacid;EN300-84271;F53606;Z1221461747;5,6,7,8-tetrahydroquinoline-2-carboxylic acid hydrochloride;2172503-20-5;""5,6,7,8-tetrahydroquinoline-2-carboxylic acid;hydrochloride"";starbld0010642;EN300-1662962"	177.078979	1.4944699999999995	positive	enammol	pluskal_enammol_5002_J7_id
NOFFCWXIBYKMBU-UHFFFAOYSA-N	NOFFCWXIBYKMBU	O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2	O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2	333309-21-0	333309-21-0;[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid;(3-Trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetic acid;2-(3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid;MFCD02732814;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid;BAS 02104862;MLS000716944;SCHEMBL1008435;CHEMBL1604654;DTXSID001326685;HMS2629P24;BBL040717;STK350900;AKOS000300113;ETHYL2-(METHYLDITHIO)PROPIONATE;LS-03355;SMR000278461;CS-0147002;EN300-92841;E76037;SR-01000362330;SR-01000362330-1;Q27449842;Z1263738735;(3-Trifluoromethyl-4,5,6,7-tetrahydroindazol-1-yl)-acetic acid;2-(3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)aceticacid;2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-1-yl)acetic acid;2-(3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-1-yl)acetic acid;(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetic acid, AldrichCPR;3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]ACETIC ACID 95%;04R	248.077262	1.7011700000000003	both	enammol	pluskal_enammol_5002_J7_id
SZKWCOCFEIVCAB-UHFFFAOYSA-N	SZKWCOCFEIVCAB	O=C(O)c1cc(-n2cncn2)ccc1	O=C(O)c1cc(-n2cncn2)ccc1	167626-64-4	167626-64-4;3-(1H-1,2,4-triazol-1-yl)benzoic Acid;3-(1,2,4-triazol-1-yl)benzoic acid;Benzoic acid, 3-(1H-1,2,4-triazol-1-yl)-;3-[1,2,4]Triazol-1-yl-benzoic acid;MFCD08271895;YSWG887;SCHEMBL940731;DTXSID90623585;3-(1,2,4-triazol-1-yl)benzoicacid;AKOS013153812;AC-2827;AS-31270;SY003058;CS-0060407;FT-0690077;EN300-304869;A882233;W-205967	189.053826	0.72078	both	enammol	pluskal_enammol_5002_J7_id
OPSKQGQJCODPET-UHFFFAOYSA-N	OPSKQGQJCODPET	Cc1c(C(=O)O)n(C)cn1	Cc1c(C(=O)O)n(C)cn1	1,4-Dimethyl-1H-imidazole-5-carboxylic acid	"1,4-Dimethyl-1H-imidazole-5-carboxylic acid;78449-67-9;3,5-DIMETHYLIMIDAZOLE-4-CARBOXYLIC ACID;3,5-dimethyl-3H-imidazole-4-carboxylic acid;MFCD08063163;1H-Imidazole-5-carboxylic acid, 1,4-dimethyl-;1,4-Dimethylimidazole-5-carboxylic Acid;SCHEMBL3054669;DTXSID60506851;OPSKQGQJCODPET-UHFFFAOYSA-N;AKOS006286936;SB22835;AS-50544;SY026697;1,4-Dimethyl-1H-imidazole-5-carboxylicacid;CS-0308979;3,5-di methyl-3h-imidazole-4-carboxylic acid;A21318;EN300-146162;P10547;1,4-Dimethyl-1H-imidazole-5-carboxylic acid, 95% (elemental analysis);""1,4-dimethyl-1H-imidazole-5-carboxylic acid;1,4-Dimethylimidazole-5-carboxylic Acid"""	140.058577	0.3173000000000001	positive	enammol	pluskal_enammol_5002_J7_id
ZYCDJLZFOUQYKT-UHFFFAOYSA-N	ZYCDJLZFOUQYKT	Cc1c(C(=O)O)c(C2CCCCC2)no1	Cc1c(C(=O)O)c(C2CCCCC2)no1	3-cyclohexyl-5-methyl-1,2-oxazole-4-carboxylic acid	3-cyclohexyl-5-methyl-1,2-oxazole-4-carboxylic acid;55278-64-3;CHEMBL4909860;AKOS013476611;CS-0259071;EN300-722390;3-cyclohexyl-5-methyl-1,2-oxazole-4-carboxylicacid;Z1201049392	209.105193	2.564790000000001	both	enammol	pluskal_enammol_5002_J7_id
DKVIPUUJSKIQFZ-UHFFFAOYSA-N	DKVIPUUJSKIQFZ	CC(C(=O)O)c1cc2ccccc2cc1	CC(C(=O)O)c1cc2ccccc2cc1	2-(naphthalen-2-yl)propanoic acid	2-(naphthalen-2-yl)propanoic acid;13350-60-2;2-naphthalen-2-yl-propionic acid;2-naphthalen-2-ylpropanoic acid;alpha-Methyl-2-naphthaleneactic acid;2-Naphthaleneactic acid, alpha-methyl-;2-(2-naphthyl)propionic acid;SCHEMBL1217681;SCHEMBL12431128;2-(naphthalen-2-yl)propanoicacid;DKVIPUUJSKIQFZ-UHFFFAOYSA-N;KUC114372N;KUC114373N;AKOS010488841;KSC-409-032-P2;KSC-409-032;CS-0230385;EN300-103648;Z792377286	200.08373	2.5447700000000006	missing	enammol	pluskal_enammol_5002_J7_id
LIUJZIMCBYIJIX-UHFFFAOYSA-N	LIUJZIMCBYIJIX	CC(C)(C(=O)O)c1cncnc1	CC(C)(C(=O)O)c1cncnc1	2-methyl-2-(pyrimidin-5-yl)propanoic acid	2-methyl-2-(pyrimidin-5-yl)propanoic acid;1248288-05-2;2-methyl-2-pyrimidin-5-ylpropanoic acid;SCHEMBL19779423;AKOS011779775;AT13808;2-methyl-2-(pyrimidin-5-yl)propanoicacid;CS-0216257;EN300-373327;F8883-0916	166.074228	0.78409	positive	enammol	pluskal_enammol_5002_J7_id
JVFWIJWTSCIYGP-UHFFFAOYSA-N	JVFWIJWTSCIYGP	O=C(O)c1nc(N2CCCC2)c(Cl)cc1	O=C(O)c1nc(N2CCCC2)c(Cl)cc1	5-Chloro-6-pyrrolidin-1-ylpyridine-2-carboxylic acid	5-Chloro-6-pyrrolidin-1-ylpyridine-2-carboxylic acid;2138130-82-0;EN300-698109;5-chloro-6-(pyrrolidin-1-yl)pyridine-2-carboxylic acid	226.050905	1.59808	positive	enammol	pluskal_enammol_5002_J7_id
KTNSTKIQHRRDKI-UHFFFAOYSA-N	KTNSTKIQHRRDKI	O=C(O)c1c2CCCCn2cn1	O=C(O)c1c2CCCCn2cn1	5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid	"5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid;1520287-70-0;5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid;AKOS022907162;EN300-299969;5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylicacid;F2185-0633;5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid hydrochloride;2034154-75-9;5,6,7,8-Tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid hydrochloride;""5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid;hydrochloride"";AKOS026700347;EN300-1265054;F2185-1982;5,6,7,8-Tetrahydroimidazo[1,5-a]pyridine-1-carboxylicacidhydrochloride"	166.074228	0.8081799999999999	positive	enammol	pluskal_enammol_5002_J8_id
JZOICXDVPSBVFI-UHFFFAOYSA-N	JZOICXDVPSBVFI	Cc1ncc(C(=O)NC2CCC(C(=O)O)C2)cc1	Cc1ncc(C(=O)NC2CCC(C(=O)O)C2)cc1	AKOS015373299	AKOS015373299;Z1270058721;3-(6-methylpyridine-3-amido)cyclopentane-1-carboxylic acid	248.116092	1.2636999999999996	both	enammol	pluskal_enammol_5002_J8_id
QWFKXYLAKWFQLF-UHFFFAOYSA-N	QWFKXYLAKWFQLF	O=C(O)c1cnc(-n2cccn2)cc1	O=C(O)c1cnc(-n2cccn2)cc1	6-(1H-pyrazol-1-yl)nicotinic acid	6-(1H-pyrazol-1-yl)nicotinic acid;253315-22-9;6-pyrazol-1-ylpyridine-3-carboxylic Acid;6-(1H-Pyrazol-1-Yl)Pyridine-3-Carboxylic Acid;MFCD00140749;6-PYRAZOL-1-YL-NICOTINIC ACID;6-Pyrazol-1-yl-nicotinicacid;Oprea1_423239;MLS000755370;SCHEMBL322839;YSCK0167;6-(1-Pyrazolyl)nicotinic Acid;CHEMBL1353628;DTXSID70377054;QWFKXYLAKWFQLF-UHFFFAOYSA-N;HMS2616M05;6-(1H-Pyrazol-1-yl)nicotinicacid;BBL011266;STK939474;TD8137;6-(1h-pyrazol-1-yl) nicotinic acid;6-(1H-Pyrazole-1-yl)nicotinic Acid;AKOS000263291;2F-330S;CS-W015951;AC-28047;SMR000337758;SY021655;BB 0218460;FT-0645340;EN300-27257;6-(1H-Pyrazol-1-yl)nicotinic acid, AldrichCPR;J-517981;Z235344797	189.053826	0.72078	both	enammol	pluskal_enammol_5002_J8_id
IKILTTSBEQJIQD-UHFFFAOYSA-N	IKILTTSBEQJIQD	O=C(O)Cc1cc2c(cc1)CCN2	O=C(O)Cc1cc2c(cc1)CCN2	2-(2,3-dihydro-1H-indol-6-yl)acetic acid	"2-(2,3-dihydro-1H-indol-6-yl)acetic acid;1690754-39-2;SCHEMBL9328756;AKOS026730095;2-(2,3-dihydro-1H-indol-6-yl)aceticacid;EN300-139377;2-(2,3-dihydro-1H-indol-6-yl)acetic acid hydrochloride;1909337-60-5;""2-(2,3-dihydro-1H-indol-6-yl)acetic acid;hydrochloride"";EN300-248123;2-(2,3-dihydro-1H-indol-6-yl)aceticacidhydrochloride;Z2237317706"	177.078979	0.7916699999999999	positive	enammol	pluskal_enammol_5002_J8_id
XPIPLZHHJRBITM-UHFFFAOYSA-N	XPIPLZHHJRBITM	O=C(O)C1(C2CCCCO2)CCCO1	O=C(O)C1(C2CCCCO2)CCCO1	2-(oxan-2-yl)oxolane-2-carboxylic acid	2-(oxan-2-yl)oxolane-2-carboxylic acid;2166852-20-4;2-(Tetrahydro-2H-pyran-2-yl)tetrahydrofuran-2-carboxylic acid;AKOS034131893;EN300-1590076;Z2723984433	200.104859	1.1892999999999998	positive	enammol	pluskal_enammol_5002_J8_id
WYCQFCGAORZRDX-UHFFFAOYSA-N	WYCQFCGAORZRDX	Cc1cn(C)nc1C(=O)O	Cc1cn(C)nc1C(=O)O	1,4-Dimethyl-1H-pyrazole-3-carboxylic acid	"1,4-Dimethyl-1H-pyrazole-3-carboxylic acid;89202-89-1;1,4-dimethylpyrazole-3-carboxylic Acid;MFCD19228348;1H-Pyrazole-3-carboxylic acid, 1,4-dimethyl-;SCHEMBL631704;DTXSID90416035;WYCQFCGAORZRDX-UHFFFAOYSA-N;AMY23674;AKOS006377447;CS-W006950;SB39669;DS-14246;SY114153;1,4-Dimethyl-1H-pyrazole-3-carboxylicacid;FT-0710841;EN300-248608;A861275;InChI=1/C6H8N2O2/c1-4-3-8(2)7-5(4)6(9)10/h3H,1-2H3,(H,9,10;1,4-dimethyl-1H-pyrazole-3-carboxylic acid hydrochloride;1955554-38-7;""1,4-dimethylpyrazole-3-carboxylic acid;hydrochloride"";AT14198;EN300-255422;1,4-DIMETHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID HCL;1,4-dimethyl-1H-pyrazole-3-carboxylicacidhydrochloride"	140.058577	0.3172999999999999	positive	enammol	pluskal_enammol_5002_J8_id
HTJYPSYHNKSKKO-UHFFFAOYSA-N	HTJYPSYHNKSKKO	O=C(O)C1C2CCC(C2)N1C(=O)C1CC1	O=C(O)C1C2CCC(C2)N1C(=O)C1CC1	AKOS033023926	AKOS033023926;Z107726394;2-cyclopropanecarbonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid	209.105193	0.8605	both	enammol	pluskal_enammol_5002_J8_id
XHHCZBNFPGQOLK-UHFFFAOYSA-N	XHHCZBNFPGQOLK	Cn1c(C(F)(F)C(=O)O)nc2ccccc21	Cn1c(C(F)(F)C(=O)O)nc2ccccc21	2,2-difluoro-2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetic acid	2,2-difluoro-2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetic acid;80944-03-2;2,2-difluoro-2-(1-methylbenzimidazol-2-yl)acetic acid;AKOS026729296;E72820;EN300-130331;Z1629065400;2,2-Difluoro-2-(1-methyl-1H-benzo[d]imidazol-2-yl)acetic acid	226.055384	1.26657	both	enammol	pluskal_enammol_5002_J8_id
BUEJONJMFDVIMZ-UHFFFAOYSA-N	BUEJONJMFDVIMZ	Cn1nccc1CC(=O)O	Cn1nccc1CC(=O)O	2-(1-methyl-1H-pyrazol-5-yl)acetic acid	2-(1-methyl-1H-pyrazol-5-yl)acetic acid;1071814-44-2;(1-methyl-1H-pyrazol-5-yl)acetic acid;2-(2-methylpyrazol-3-yl)acetic acid;SCHEMBL2774684;BUEJONJMFDVIMZ-UHFFFAOYSA-N;MFCD18262290;STL414912;AKOS005169591;SB12476;2-(1-methyl-1H-pyrazol-5-yl)aceticacid;AS-40918;CS-0183686;EN300-92474;Z1183445905	140.058577	-0.0075100000000001	both	enammol	pluskal_enammol_5002_J9_id
PBWMSJSMORYOHC-HTQZYQBOSA-N	PBWMSJSMORYOHC	Cc1c(C2CC2C(=O)O)cncc1	Cc1c([C@@H]2C[C@H]2C(=O)O)cncc1	2227858-22-0	2227858-22-0;(1R,2R)-2-(4-Methylpyridin-3-yl)cyclopropane-1-carboxylic acid;EN300-1822208;Z3271406801;rac-(1R,2R)-2-(4-methylpyridin-3-yl)cyclopropane-1-carboxylic acid	177.078979	1.4687	positive	enammol	pluskal_enammol_5002_J9_id
AEOJZEUDQMBIJS-UHFFFAOYSA-N	AEOJZEUDQMBIJS	O=C(O)C1(Cc2ccc(Cl)cc2)CC1	O=C(O)C1(Cc2ccc(Cl)cc2)CC1	1621-37-0	1621-37-0;1-[(4-chlorophenyl)methyl]cyclopropane-1-carboxylic acid;SCHEMBL23630306;BAA62137;AKOS015152643;AT27726;EN300-125001;1-(4-CHLOROBENZYL)CYCLOPROPANE-1-CARBOXYLIC ACID;1-[(4-chlorophenyl)methyl]cyclopropane-1-carboxylicacid	210.044757	2.692590000000001	negative	enammol	pluskal_enammol_5002_J9_id
WVHVVMMOAVPNKV-UHFFFAOYSA-N	WVHVVMMOAVPNKV	Cc1c(C)nc(C(=O)O)c(C)n1	Cc1c(C)nc(C(=O)O)c(C)n1	186534-01-0	186534-01-0;3,5,6-trimethylpyrazine-2-carboxylic Acid;trimethylpyrazine-2-carboxylic acid;Pyrazinecarboxylic acid, trimethyl- (9CI);SCHEMBL2406658;DTXSID50649160;AKOS023401506;3,5,6-trimethylpyrazinecarboxylic acid;3,5,6-trimethylpyrazine-2-carboxylicAcid;CS-0343036;EN300-138797;Z1255460872	166.074228	0.8812199999999999	positive	enammol	pluskal_enammol_5002_J9_id
IVDBIFHDJPMBFG-UHFFFAOYSA-N	IVDBIFHDJPMBFG	O=C(O)c1cn(-c2ccccc2)nn1	O=C(O)c1cn(-c2ccccc2)nn1	1-Phenyl-1H-1,2,3-triazole-4-carboxylic acid	1-Phenyl-1H-1,2,3-triazole-4-carboxylic acid;4600-04-8;1-phenyltriazole-4-carboxylic acid;CHEMBL257719;MFCD02110530;1H-1,2,3-Triazole-4-carboxylic acid, 1-phenyl-;SCHEMBL69876;DTXSID40339280;BDBM50390936;STK676514;AKOS005260399;AB10931;LS-11663;SY169115;CS-0205074;EN300-35687;1-Phenyl-1H-1,2,3-triazole-4-carboxylicacid;E87818;1-phenyl-1H-[1,2,3] triazole-4-carboxylic acid;1-phenyl-1H-[1,2,3]triazole-4-carboxylic acid;1-Phenyl-1H-1,2,3-triazole-4-carboxylic acid #;Z336085854	189.053826	0.7207799999999998	positive	enammol	pluskal_enammol_5002_J9_id
IYDWIEKTZDGAEQ-LLVKDONJSA-N	IYDWIEKTZDGAEQ	Cc1cc(NC(=O)N2CCCC2C(=O)O)ccc1	Cc1cc(NC(=O)N2CCC[C@@H]2C(=O)O)ccc1	AKOS017336128	AKOS017336128;Z1078501888;(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid	248.116092	1.6406000000000005	both	enammol	pluskal_enammol_5002_J9_id
DTECNWOKJOJNBB-UHFFFAOYSA-N	DTECNWOKJOJNBB	O=C(O)C1CCOC2(CCOCC2)C1	O=C(O)C1CCOC2(CCOCC2)C1	1,9-dioxaspiro[5.5]undecane-4-carboxylic acid	1,9-dioxaspiro[5.5]undecane-4-carboxylic acid;1520699-87-9;AKOS018463321;1,9-dioxaspiro[5.5]undecane-4-carboxylicacid;E73412;EN300-816107;Z1359390644	200.104859	1.0468	negative	enammol	pluskal_enammol_5002_J9_id
FVQRKYMRDLFRFR-UHFFFAOYSA-N	FVQRKYMRDLFRFR	O=C(O)CCn1cnc2cc(F)c(F)cc21	O=C(O)CCn1cnc2cc(F)c(F)cc21	3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanoic acid	3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanoic acid;1016515-68-6;3-(5,6-difluorobenzimidazol-1-yl)propanoic acid;AKOS000160590;EN300-39713;Z287342854	226.055384	1.36078	both	enammol	pluskal_enammol_5002_J9_id
PMERQKPAQUWZOM-UHFFFAOYSA-N	PMERQKPAQUWZOM	Cc1c(C(=O)O)sc(C2CCNCC2)n1	Cc1c(C(=O)O)sc(C2CCNCC2)n1	1181583-58-3	"1181583-58-3;4-methyl-2-(piperidin-4-yl)thiazole-5-carboxylic acid;4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid;4-methyl-2-(piperidin-4-yl)-1,3-thiazole-5-carboxylic acid;AKOS015060067;EN300-265704;F1907-0721;4-methyl-2-(piperidin-4-yl)-1,3-thiazole-5-carboxylicacid;2093926-09-9;4-methyl-2-(piperidin-4-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride;""4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid;dihydrochloride"";4-Methyl-2-(piperidin-4-yl)thiazole-5-carboxylic acid dihydrochloride;starbld0028746;EN300-364366;Z2739956003"	226.077599	1.4525899999999998	positive	enammol	pluskal_enammol_5002_J10_id
IOOWDXMXZBYKLR-UHFFFAOYSA-N	IOOWDXMXZBYKLR	Cc1n[nH]c(C)c1C(=O)O	Cc1n[nH]c(C)c1C(=O)O	3,5-Dimethyl-1H-pyrazole-4-carboxylic Acid	"3,5-Dimethyl-1H-pyrazole-4-carboxylic Acid;113808-86-9;3,5-dimethylpyrazole-4-carboxylic acid;1H-PYRAZOLE-4-CARBOXYLIC ACID, 3,5-DIMETHYL-;MFCD00159642;135108-88-2;3,5-Dimethylpyrazole-4-carboxylicAcid;Pyrazole carboxylic acid 1;SCHEMBL1663754;BDBM14778;DTXSID90379858;IOOWDXMXZBYKLR-UHFFFAOYSA-N;3,5-dimethylpyrazole-4-carboxylic;STK351767;AKOS000137671;AB04190;AM85485;CS-W000801;AC-27333;SY004274;1H-Pyrazole-4-carboxylicacid,3,5-dimethyl-;BB 0255033;FT-0614656;EN300-42941;10X-0856;W-204823;Q27462163;3,5-Dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR;F2158-1806;""3,5-dimethyl-1H-pyrazole-4-carboxylic acid;3,5-Dimethylpyrazole-4-carboxylic Acid"";KYD;3,5-dimethyl-1H-pyrazole-4-carboxylic acid hydrochloride;1290998-99-0;""3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride"";EN300-71562;3,5-dimethyl-1H-pyrazole-4-carboxylicacidhydrochloride;Z1171978889"	140.058577	0.5606099999999999	positive	enammol	pluskal_enammol_5002_J10_id
BAMNRRHTUBMYCE-UHFFFAOYSA-N	BAMNRRHTUBMYCE	CCC1CN(C)c2ccccc2CN1CC(=O)O	CCC1CN(C)c2ccccc2CN1CC(=O)O	AKOS030705234	AKOS030705234;Z1395960867;2-(3-ethyl-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)acetic acid	248.152478	1.36628	positive	enammol	pluskal_enammol_5002_J10_id
CQYBCFIZGICZEB-UHFFFAOYSA-N	CQYBCFIZGICZEB	CCc1c(C(=O)O)n2cc(C)sc2n1	CCc1c(C(=O)O)n2cc(C)sc2n1	6-Ethyl-2-methylimidazo[2,1-b]thiazole-5-carboxylic acid	6-Ethyl-2-methylimidazo[2,1-b]thiazole-5-carboxylic acid;1131613-58-5;6-ethyl-2-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;SCHEMBL16945278;CS-0058824;D73024;EN300-383136;6-Ethyl-2-methylimidazo[2,1-b]thiazole-5-carboxylicacid	210.046299	1.58648	both	enammol	pluskal_enammol_5002_J10_id
VCGFVLLIKRSQOK-UHFFFAOYSA-N	VCGFVLLIKRSQOK	O=C(O)CC1CC2(CCOCC2)CO1	O=C(O)CC1CC2(CCOCC2)CO1	2285078-80-8	2285078-80-8;2-(2,8-Dioxaspiro[4.5]decan-3-yl)acetic acid;2-{2,8-dioxaspiro[4.5]decan-3-yl}acetic acid;EN300-368371;Z2739389854	200.104859	1.0468000000000002	missing	enammol	pluskal_enammol_5002_J10_id
HRKRCTONQOYQPH-UHFFFAOYSA-N	HRKRCTONQOYQPH	O=C(O)c1cn(-c2ccncc2)nc1	O=C(O)c1cn(-c2ccncc2)nc1	1-(Pyridin-4-yl)-1H-pyrazole-4-carboxylic acid	1-(Pyridin-4-yl)-1H-pyrazole-4-carboxylic acid;1155066-46-8;1-pyridin-4-ylpyrazole-4-carboxylic acid;MFCD12134529;AKOS009566983;KS-7101;CS-0441277;EN300-222213;1-(Pyridin-4-yl)-1H-pyrazole-4-carboxylicacid;Z431560174	189.053826	0.7207799999999998	both	enammol	pluskal_enammol_5002_J10_id
CKRJUOUVEIKEQX-UHFFFAOYSA-N	CKRJUOUVEIKEQX	O=C(O)C1CCCc2c1nccc2	O=C(O)C1CCCc2c1nccc2	5,6,7,8-tetrahydroquinoline-8-carboxylic acid	"5,6,7,8-tetrahydroquinoline-8-carboxylic acid;1256804-62-2;5,6,7,8-Tetrahydro-8-quinolinecarboxylic acid;5,6,7,8-Tetrahydro-quinoline-8-carboxylic acid hydrochloride;SCHEMBL2597816;DTXSID701243028;AKOS017516049;CS-0291381;EN300-181055;8-Quinolinecarboxylic acid, 5,6,7,8-tetrahydro-;5,6,7,8-tetrahydroquinoline-8-carboxylic acid hydrochloride;1795283-34-9;""5,6,7,8-tetrahydroquinoline-8-carboxylic acid;hydrochloride"";AKOS026744617;EN300-182654;5,6,7,8-Tetrahydroquinoline-8-carboxylic acid HCl;Z1889710360;5,6,7,8-tetrahydroquinoline-8-carboxylicacidhydrochloride"	177.078979	1.47668	missing	enammol	pluskal_enammol_5002_J10_id
VMJCCYRJNABUBO-UHFFFAOYSA-N	VMJCCYRJNABUBO	O=C(O)C1CCc2c(C1)[nH]nc2	O=C(O)C1CCc2c(C1)[nH]nc2	4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid	4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid;1354950-72-3;SCHEMBL17869170;VMJCCYRJNABUBO-UHFFFAOYSA-N;MFCD20731098;AKOS022907190;AT26886;SY197230;CS-0132527;EN300-90463;1H-Indazole-6-carboxylicacid,4,5,6,7-tetrahydro-	166.074228	0.4897799999999999	positive	enammol	pluskal_enammol_5002_J10_id
GFUFIDWOYDZIGB-UHFFFAOYSA-N	GFUFIDWOYDZIGB	O=C(O)c1nccc(-n2ccnc2)c1	O=C(O)c1nccc(-n2ccnc2)c1	4-(1H-Imidazol-1-yl)pyridine-2-carboxylic acid	4-(1H-Imidazol-1-yl)pyridine-2-carboxylic acid;914637-20-0;4-Imidazolo-2-pyridinecarboxylic acid;4-imidazol-1-ylpyridine-2-carboxylic acid;4-(1H-imidazol-1-yl)picolinic acid;SCHEMBL22437049;DTXSID90650356;4-(1H-imidazol-1-yl)picolinicacid;MFCD08056301;AKOS009309129;PS-5712;CS-0060703;EN300-123591;W18389;F1957-0077;Z381411792	189.053826	0.72078	positive	enammol	pluskal_enammol_5002_J11_id
JIASDMFGYACABF-UHFFFAOYSA-N	JIASDMFGYACABF	O=C(O)C1CCn2cncc2C1	O=C(O)C1CCn2cncc2C1	753428-77-2	"753428-77-2;5,6,7,8-Tetrahydroimidazo[1,5-a]pyridine-7-carboxylic acid;5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid;Imidazo[1,5-a]pyridine-7-carboxylic acid, 5,6,7,8-tetrahydro- (9CI);SCHEMBL17317666;AKOS022713266;CS-0291329;EN300-114041;5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride;180718-22-3;""5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylic acid;hydrochloride"";MFCD22565914;AKOS016353231;EN300-114688;Z1492796604;5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylicacidhydrochloride"	166.074228	0.47539	both	enammol	pluskal_enammol_5002_J11_id
SQFPEVWPSMPQOE-UHFFFAOYSA-N	SQFPEVWPSMPQOE	CN1CCN(c2ccc(C(=O)O)s2)CC1	CN1CCN(c2ccc(C(=O)O)s2)CC1	SCHEMBL4438126	SCHEMBL4438126;AKOS002664554;Z1222445936;5-(4-methylpiperazin-1-yl)thiophene-2-carboxylic acid	226.077599	0.7627800000000002	positive	enammol	pluskal_enammol_5002_J11_id
NVORCMBCUHQRDL-UHFFFAOYSA-N	NVORCMBCUHQRDL	O=C(O)CNC(=O)NC1CCCCC1	O=C(O)CNC(=O)NC1CCCCC1	N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE	N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE;33557-91-4;2-[(cyclohexylcarbamoyl)amino]acetic acid;2-(cyclohexylcarbamoylamino)acetic acid;2-(3-cyclohexylureido)acetic acid;Glycine, N-[(cyclohexylamino)carbonyl]-;CHEMBL66380;NC3;1zd2;4-(3-CYCLOHEXYLURIEDO)-ETHANOIC ACID;N-(cyclohexylcarbamoyl)glycine;2-(3-cyclohexylureido)aceticacid;DTXSID90399930;HMS3604L13;(3-Cyclohexyl-ureido)-acetic acid;BDBM50143914;AKOS000132958;DB08256;CS-0250589;EN300-51463;J-507613;Q27097479;Z228589126	200.116092	0.7028999999999994	both	enammol	pluskal_enammol_5002_J11_id
VASJKANHKVOTDC-UHFFFAOYSA-N	VASJKANHKVOTDC	COc1cc(C(=O)O)cc2c1OCCO2	COc1cc(C(=O)O)cc2c1OCCO2	8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid	8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;852956-36-6;5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid;MFCD06655740;3-Methoxy-4,5-ethylenedioxybenzoic Acid;8-methoxy-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxylic acid;SCHEMBL6995732;VASJKANHKVOTDC-UHFFFAOYSA-N;DTXSID501206741;HMS1789M11;CJB95636;BBL030581;STK641144;AKOS000118320;BS-13989;SY152596;CS-0233300;EN300-13241;AB00733332-01;Z94597997;F2158-1432;2,3-Dihydro-8-methoxy-1,4-benzodioxin-6-carboxylic acid;8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylicacid;8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid, AldrichCPR	210.052823	-0.2773399999999999	missing	enammol	pluskal_enammol_5002_J11_id
VSFNAZLYGOOSEY-UHFFFAOYSA-N	VSFNAZLYGOOSEY	O=C(O)CCn1ccnc1	O=C(O)CCn1ccnc1	3-(1H-imidazol-1-yl)propanoic acid	"3-(1H-imidazol-1-yl)propanoic acid;18999-45-6;3-Imidazol-1-yl-propionic acid;1H-Imidazole-1-propanoic acid;3-imidazol-1-ylpropanoic acid;3-(1-Imidazolyl)propanoic Acid;MFCD02731119;CHEMBL20724;3-Imidazol-1-Yl-PropionicAcid;EC-000.1978;3-(1-Imidazolyl)propanoicAcid;SCHEMBL2001103;3-(1-imidazolyl)propionic acid;DTXSID80383348;CHEBI:156055;VSFNAZLYGOOSEY-UHFFFAOYSA-N;HMS1696K09;3-(imidazol-1-yl)-propionic acid;BCP11410;3(1H-imidazol-1-yl)propanoic acid;BBL012376;BDBM50026405;STK392438;AKOS000263943;AB12684;CS-W002976;PS-3735;3-CHLORO-2,2,3-TRIMETHYLBUTANE;AC-26473;SY024292;3-imidazol-1-yl-propionic acid, AldrichCPR;A4192;BB 0219203;FT-0691080;EN300-26163;J-012268;Z53111117;""3-(1H-imidazol-1-yl)propanoic acid;3-(1-Imidazolyl)propanoic Acid"""	140.058577	0.3577999999999999	both	enammol	pluskal_enammol_5002_J11_id
HZUNEPIRTFDGOT-UHFFFAOYSA-N	HZUNEPIRTFDGOT	O=C(O)CN1Cc2ccccc2C1	O=C(O)CN1Cc2ccccc2C1	363165-80-4	363165-80-4;2-(Isoindolin-2-yl)acetic acid;2-(2,3-dihydro-1H-isoindol-2-yl)acetic acid;2-(1,3-dihydroisoindol-2-yl)acetic acid;2H-Isoindole-2-acetic acid, 1,3-dihydro-;(1,3-Dihydro-isoindol-2-yl)-acetic acid;2-(Isoindolin-2-yl)aceticacid;1,3-DIHYDRO-2H-ISOINDOL-2-YLACETIC ACID;CHEMBL2299137;SCHEMBL13088961;DTXSID00359267;HMS1695I05;AKOS000303232;SB65958;(1,3-Dihydro-2H-isoindol-2-yl)acetic acid;CS-0029931;FT-0753926;EN300-51545;Z57335261	177.078979	0.97738	positive	enammol	pluskal_enammol_5002_J11_id
KAHMWPLCHVMYEH-UHFFFAOYSA-N	KAHMWPLCHVMYEH	Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2	Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2	1000930-76-6	1000930-76-6;1-(1-azabicyclo[2.2.2]oct-3-yl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;1-{1-azabicyclo[2.2.2]octan-3-yl}-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylpyrrole-3-carboxylic acid;AKOS000263583;AKOS022489985;CS-0244613;EN300-28524;Z240089810;1-{1-azabicyclo[2.2.2]octan-3-yl}-2,5-dimethyl-1H-pyrrole-3-carboxylicacid	248.152478	1.90571	positive	enammol	pluskal_enammol_5002_J11_id
DHBPCLVYRILLIN-UHFFFAOYSA-N	DHBPCLVYRILLIN	O=C(O)CC1CNc2ccccc21	O=C(O)CC1CNc2ccccc21	13083-41-5	"13083-41-5;2-(indolin-3-yl)acetic acid;(2,3-Dihydro-1H-indol-3-yl)-acetic acid;2-(2,3-dihydro-1H-indol-3-yl)acetic Acid;(2,3-Dihydro-1H-indol-3-yl)acetic acid;indoline-3-acetic acid;1H-Indole-3-acetic acid, 2,3-dihydro-;2-(indolin-3-yl)aceticacid;SCHEMBL2605809;2,3-Dihydro-Indol-3-Essigsaure;DTXSID20403918;MFCD09035065;AKOS004123023;SB64854;NS-01495;CS-0444518;FT-0701927;EN300-44874;2-(2,3-dihydro-1H-indol-3-yl)acetic acid hydrochloride;1311316-63-8;""2-(2,3-dihydro-1H-indol-3-yl)acetic acid;hydrochloride"";AKOS026744700;EN300-78187;2-(2,3-dihydro-1H-indol-3-yl)aceticacidhydrochloride;Z1259339975"	177.078979	1.23508	positive	enammol	pluskal_enammol_5002_J12_id
NVALGQXRMNJDQV-UHFFFAOYSA-N	NVALGQXRMNJDQV	Cc1c2ccn(CC(=O)O)c2ccc1	Cc1c2ccn(CC(=O)O)c2ccc1	(4-methyl-1H-indol-1-yl)acetic acid	(4-methyl-1H-indol-1-yl)acetic acid;1094641-33-4;2-(4-Methyl-1H-indol-1-yl)acetic acid;2-(4-methylindol-1-yl)acetic acid;MFCD11212267;4-Methyl-indole-1-acetic acid;CHEMBL3445580;SCHEMBL12875609;STL468536;AKOS005175279;2-(4-Methyl-1H-indol-1-yl)aceticacid;NS-01734;CS-0440819;EN300-191886	189.078979	1.55119	negative	enammol	pluskal_enammol_5002_J12_id
VSQKTNVCXGXCHB-UHFFFAOYSA-N	VSQKTNVCXGXCHB	O=C(O)c1cn2CCCCc2n1	O=C(O)c1cn2CCCCc2n1	5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid	"5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid;917364-11-5;5,6,7,8-Tetrahydro-imidazo[1,2-a]pyridine-2-carboxylic acid;MFCD10566765;5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylic acid;SCHEMBL870351;DTXSID90659445;VSQKTNVCXGXCHB-UHFFFAOYSA-N;Imidazo[1,2-a]pyridine-2-carboxylic acid, 5,6,7,8-tetrahydro-;AKOS006305286;CS-W005993;FS-3443;SB39914;SY110920;FT-0649824;EN300-195046;A844054;J-516494;5,6,7,8-Tetrahydroimidazo-[1,2-a]pyridine-2-carboxylic acid;Imidazo[1,2-a]pyridine-2-carboxylicacid,5,6,7,8-tetrahydro-;5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylic acid hydrochloride;1038828-34-0;5,6,7,8-Tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid hydrochloride;5,6,7,8-tetrahydro-imidazo[1,2-a]pyridine-2-carboxylic acid hydrochloride;""5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid;hydrochloride"";SCHEMBL871726;DTXSID00735840;MFCD21604043;5,6,7,8-Tetrahydroimidazo[1,2-a]pyridine-2-carboxylicacidhydrochloride;SB30326;CS-0214887;EN300-201003;Z2687571954;5,6,7,8-Tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid--hydrogen chloride (1/1)"	166.074228	0.8081799999999999	positive	enammol	pluskal_enammol_5002_J12_id
WFAIIFVWMUYPFP-JGVFFNPUSA-N	WFAIIFVWMUYPFP	COc1c(F)ccc(C2CC2C(=O)O)c1	COc1c(F)ccc([C@@H]2C[C@H]2C(=O)O)c1	2227814-67-5	2227814-67-5;(1R,2R)-2-(4-Fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid;EN300-1803820;rac-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid	210.069222	1.50528	negative	enammol	pluskal_enammol_5002_J12_id
NITORFLPAOBOBV-UHFFFAOYSA-N	NITORFLPAOBOBV	CN1CCN(CC(=O)O)C2(CCCCC2)C1	CN1CCN(CC(=O)O)C2(CCCCC2)C1	AKOS025447585	AKOS025447585;Z1347311203;2-{4-methyl-1,4-diazaspiro[5.5]undecan-1-yl}acetic acid	226.168128	1.0212999999999994	positive	enammol	pluskal_enammol_5002_J12_id
IJWRVJJORVPHCO-UHFFFAOYSA-N	IJWRVJJORVPHCO	CCNC(=O)NC1(C(=O)O)CCCC1	CCNC(=O)NC1(C(=O)O)CCCC1	1-[(ethylcarbamoyl)amino]cyclopentane-1-carboxylic acid	1-[(ethylcarbamoyl)amino]cyclopentane-1-carboxylic acid;954256-60-1;1-(ethylcarbamoylamino)cyclopentane-1-carboxylic acid;AKOS000147673;CCG-357716;CS-0250767;EN300-52154;1-[(ethylcarbamoyl)amino]cyclopentane-1-carboxylicacid;Z278199946	200.116092	0.7028999999999994	both	enammol	pluskal_enammol_5002_J12_id
GNNCMDYYBLMWKB-UHFFFAOYSA-N	GNNCMDYYBLMWKB	O=C(O)CC1CCC2CC12	O=C(O)CC1CCC2CC12	2-{bicyclo[3.1.0]hexan-2-yl}acetic acid	2-{bicyclo[3.1.0]hexan-2-yl}acetic acid;1375088-03-1;2-(2-bicyclo[3.1.0]hexanyl)acetic acid;SCHEMBL3705044;AKOS023569237;2-{bicyclo[3.1.0]hexan-2-yl}aceticacid;EN300-247050;Z1509040790	140.08373	1.5072	missing	enammol	pluskal_enammol_5002_J12_id
MYSRDWZKCVMUKM-UHFFFAOYSA-N	MYSRDWZKCVMUKM	O=C(O)c1c(C(F)(F)F)onc1C(F)(F)F	O=C(O)c1c(C(F)(F)F)onc1C(F)(F)F	bis(trifluoromethyl)-1,2-oxazole-4-carboxylic acid	bis(trifluoromethyl)-1,2-oxazole-4-carboxylic acid;1421604-63-8;3,5-bis(trifluoromethyl)-1,2-oxazole-4-carboxylic acid;C6HF6NO3;DTXSID701215588;AKOS024114228;CS-0263920;EN300-90886;bis(trifluoromethyl)-1,2-oxazole-4-carboxylicacid;4-Isoxazolecarboxylic acid, 3,5-bis(trifluoromethyl)-	248.986062	2.24627	negative	enammol	pluskal_enammol_5002_J12_id
HITCJGHIRRMKFC-UHFFFAOYSA-N	HITCJGHIRRMKFC	O=C(O)c1cc2c(ccs2)n1CC(F)(F)F	O=C(O)c1cc2c(ccs2)n1CC(F)(F)F	4-(2,2,2-trifluoroethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid	4-(2,2,2-trifluoroethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid;1221256-00-3;4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxylic acid;SCHEMBL4109131;HITCJGHIRRMKFC-UHFFFAOYSA-N;AKOS026706376;EN300-265298;F1907-0483;4-(2,2,2-trifluoroethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylicacid	249.007134	2.48017	negative	enammol	pluskal_enammol_5002_J13_id
NARCGKIHGJYFGP-UHFFFAOYSA-N	NARCGKIHGJYFGP	O=C(O)c1noc(CN2CCCCC2)c1	O=C(O)c1noc(CN2CCCCC2)c1	5-(Piperidin-1-ylmethyl)isoxazole-3-carboxylic acid	"5-(Piperidin-1-ylmethyl)isoxazole-3-carboxylic acid;893749-90-1;5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid;BBL022409;STK895680;AKOS003674074;EN300-218066;5-[(piperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1803605-11-9;5-[(piperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride;5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid hydrochloride;""5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid;hydrochloride"";EN300-219769;Z2182115461;5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylicacidhydrochloride"	210.100442	1.24928	positive	enammol	pluskal_enammol_5002_J13_id
WHBIWWYTGXQXSD-UHFFFAOYSA-N	WHBIWWYTGXQXSD	CCc1noc(C(=O)O)c1	CCc1noc(C(=O)O)c1	3-ethylisoxazole-5-carboxylic acid	3-ethylisoxazole-5-carboxylic acid;14633-21-7;3-ethyl-1,2-oxazole-5-carboxylic acid;3-Ethyl-isoxazole-5-carboxylic acid;MFCD07643277;5-Isoxazolecarboxylic acid, 3-ethyl-;3-ethyl-5-carboxyisoxazole;SCHEMBL597064;DTXSID40424448;3-Ethylisoxazole-5-carboxylicacid;WHBIWWYTGXQXSD-UHFFFAOYSA-N;HMS1700J07;3-Ethyl-5-isoxazolecarboxylic acid;STK352111;AKOS000302555;BP-10527;LS-01709;CS-0085328;FT-0759940;3-Ethylisoxazole-5-carboxylic acid x0.08nacl;EN300-92668;3-ethylisoxazole-5-carboxylic acid, AldrichCPR;Z1198173455	141.042593	0.82578	missing	enammol	pluskal_enammol_5002_J13_id
VRQLNWZTZICXMQ-UHFFFAOYSA-N	VRQLNWZTZICXMQ	O=C(O)c1ccnn1CC1CC1	O=C(O)c1ccnn1CC1CC1	1-(cyclopropylmethyl)-1H-pyrazole-5-carboxylic acid	1-(cyclopropylmethyl)-1H-pyrazole-5-carboxylic acid;1497772-92-5;2-(cyclopropylmethyl)pyrazole-3-carboxylic acid;SCHEMBL17437948;AKOS013772027;EN300-191137;F83867;1-(cyclopropylmethyl)-1H-pyrazole-5-carboxylicacid;Z1230013303	166.074228	0.9365899999999998	both	enammol	pluskal_enammol_5002_J13_id
HAUYIEZNIDPDKP-UHFFFAOYSA-N	HAUYIEZNIDPDKP	O=C(O)Cn1c(=O)oc2c1cc(Cl)cc2	O=C(O)Cn1c(=O)oc2c1cc(Cl)cc2	(5-Chloro-2-oxo-benzooxazol-3-yl)-acetic acid	(5-Chloro-2-oxo-benzooxazol-3-yl)-acetic acid;29176-90-7;2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid;2-(5-Chloro-2-oxobenzo[d]oxazol-3(2H)-yl)acetic acid;(5-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid;3(2H)-Benzoxazoleacetic acid, 5-chloro-2-oxo-;SCHEMBL2953606;HAUYIEZNIDPDKP-UHFFFAOYSA-N;2-(5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid;STK094628;AKOS000103700;CS-0270664;EN300-1189174;2-(5-Chloro-2-oxobenzo[d]oxazol-3(2H)-yl)aceticacid;Z274762944	226.998535	1.80397	negative	enammol	pluskal_enammol_5002_J13_id
MGICLRNAZXDKAT-UHFFFAOYSA-N	MGICLRNAZXDKAT	Cc1cc2ccccc2n1CC(=O)O	Cc1cc2ccccc2n1CC(=O)O	86704-55-4	86704-55-4;(2-Methylindol-1-yl)acetic acid;2-(2-methyl-1H-indol-1-yl)acetic acid;(2-methyl-1H-indol-1-yl)acetic acid;(2-Methyl-indol-1-yl)-acetic acid;2-(2-methylindol-1-yl)acetic acid;MFCD01179130;2-(2-Methyl-1H-indol-1-yl)aceticacid;SCHEMBL3067363;DTXSID80389582;MGICLRNAZXDKAT-UHFFFAOYSA-N;BBL012862;STK063150;AKOS000101716;CCG-354144;CS-W021385;FS-3111;AM20061076;FT-0677624;EN300-14481;A863068;Z104341874	189.078979	1.55119	both	enammol	pluskal_enammol_5002_J13_id
UHQFXIWMAQOCAN-UHFFFAOYSA-N	UHQFXIWMAQOCAN	NC1(C(=O)O)Cc2ccccc2C1	NC1(C(=O)O)Cc2ccccc2C1	27473-62-7	"27473-62-7;2-Amino-2-indancarboxylic acid;2-Aminoindane-2-carboxylic acid;2-amino-2,3-dihydro-1H-indene-2-carboxylic acid;2-AMINOINDAN-2-CARBOXYLIC ACID;2-Amino-indan-2-carboxylic acid;2-Aminoindan-2-carboxylicacid;2-amino-1,3-dihydroindene-2-carboxylic acid;(+/-)-2-Aminoindane-2-carboxylic acid;CHEMBL1082953;MFCD01456491;NSC70943;1H-Indene-2-carboxylic acid, 2-amino-2,3-dihydro-;SCHEMBL122942;2-Amino-2-indancarboxylic?acid;DTXSID00290762;2-amino-indane-2-carboxylic acid;UHQFXIWMAQOCAN-UHFFFAOYSA-N;BDBM50319693;NSC-70943;AKOS000278463;AC-4448;BS-9775;SB36337;NCGC00327074-01;SY011514;TS-02460;CS-0254715;FT-0650878;2-Amino-indan-2-carboxylic acid, AldrichCPR;EN300-51849;AB01322396-02;1H-Indene-2-carboxylicacid,2-amino-2,3-dihydro-;A819084;Z336080064;""2-aminoindane-2-carboxylic acid;2-Aminoindan-2-carboxylic Acid"""	177.078979	0.4578799999999994	positive	enammol	pluskal_enammol_5002_J13_id
AGWHHFCLYNYHDH-UHFFFAOYSA-N	AGWHHFCLYNYHDH	CC(C)(C)CCC1(O)CC(C(=O)O)C1	CC(C)(C)CCC1(O)CC(C(=O)O)C1	3-(3,3-dimethylbutyl)-3-hydroxycyclobutane-1-carboxylic acid	3-(3,3-dimethylbutyl)-3-hydroxycyclobutane-1-carboxylic acid;1535471-50-1;2413877-42-4;AKOS020277667;EN300-226126;EN300-26573137;3-(3,3-dimethylbutyl)-3-hydroxycyclobutane-1-carboxylicacid;(1r,3s)-3-(3,3-dimethylbutyl)-3-hydroxycyclobutane-1-carboxylic acid	200.141244	2.0384	negative	enammol	pluskal_enammol_5002_J13_id
AYXIMXFVNFTMKO-UHFFFAOYSA-N	AYXIMXFVNFTMKO	O=C(O)c1cc(O)c2ccoc2c1	O=C(O)c1cc(O)c2ccoc2c1	7596-69-2	7596-69-2;4-hydroxy-1-benzofuran-6-carboxylic acid;4-hydroxybenzofuran-6-carboxylic acid;NSC408125;SCHEMBL18585559;DTXSID70324982;4-hydroxybenzofuran-6-carboxylicacid;AKOS022639810;AT21714;NSC-408125;EN300-147364;Z1255436906	178.026609	0.89106	negative	enammol	pluskal_enammol_5002_J14_id
HSZTYVSVUYZRLR-UHFFFAOYSA-N	HSZTYVSVUYZRLR	CC(C)C(C(=O)O)N1CCN(C)CC1	CC(C)C(C(=O)O)N1CCN(C)CC1	3-methyl-2-(4-methylpiperazin-1-yl)butanoic acid	3-methyl-2-(4-methylpiperazin-1-yl)butanoic acid;938251-34-4;MFCD09717251;AKOS008115964;KS-10439;EN300-52961;3-methyl-2-(4-methylpiperazin-1-yl)butanoicacid;Z359351378	200.152478	0.3430000000000006	positive	enammol	pluskal_enammol_5002_J14_id
RAXANLMHRVUPEB-UHFFFAOYSA-N	RAXANLMHRVUPEB	O=C(O)c1cc2c(CS(=O)(=O)CC2)nc1	O=C(O)c1cc2c(CS(=O)(=O)CC2)nc1	2361876-99-3	2361876-99-3;7,7-Dioxo-6,8-dihydro-5H-thiopyrano[3,4-b]pyridine-3-carboxylic acid;EN300-7435063;Z3681699779;7,7-dioxo-5H,6H,8H-7lambda6-thiopyrano[3,4-b]pyridine-3-carboxylic acid	227.025229	0.0865699999999998	both	enammol	pluskal_enammol_5002_J14_id
YOZQPUMFUSTCFY-UHFFFAOYSA-N	YOZQPUMFUSTCFY	Cn1nc2CCCc2c1C(=O)O	Cn1nc2CCCc2c1C(=O)O	129560-01-6	129560-01-6;2-Methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid;2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid;2-Methyl-5,6-dihydro-4H-cyclopenta[C]pyrazole-3-carboxylic acid;2,4,5,6-Tetrahydro-2-methyl-3-cyclopentapyrazole-carboxylic acid;MFCD20646673;3-Cyclopentapyrazolecarboxylic acid, 2,4,5,6-tetrahydro-2-methyl-;3-Cyclopentapyrazolecarboxylicacid,2,4,5,6-tetrahydro-2-methyl-(9CI);2-Methyl-2,4,5,6-tetrahydro-cyclopentapyrazole-3-carboxylic acid;SCHEMBL23062881;DTXSID00566898;AMY34757;AKOS000441636;SB11475;AS-51505;SY098940;CS-0051876;EN300-395899;P12815;F2198-6378;Z1262529946;2,4,5,6-Tetrahydro-2-methyl-3-cyclopentapyrazolecarboxylic acid;2-Methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylicacid;2-methyl-2,4,5,6-tetrahydrocyclopentapyrazole-3-carboxylic acid	166.074228	0.4428699999999999	positive	enammol	pluskal_enammol_5002_J14_id
QTJMXWPMPORTEE-UHFFFAOYSA-N	QTJMXWPMPORTEE	Cn1cc(C(=O)O)c(C2CCOCC2)n1	Cn1cc(C(=O)O)c(C2CCOCC2)n1	1-methyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid	1-methyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid;1619991-95-5;1-methyl-3-(oxan-4-yl)pyrazole-4-carboxylic acid;SCHEMBL15885602;AKOS023893087;EN300-258977;1-methyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylicacid	210.100442	0.90288	positive	enammol	pluskal_enammol_5002_J14_id
SWKPKONEIZGROQ-UHFFFAOYSA-N	SWKPKONEIZGROQ	O=C(O)c1ccc(C(F)(F)F)cc1	O=C(O)c1ccc(C(F)(F)F)cc1	4-(Trifluoromethyl)benzoic acid	4-(Trifluoromethyl)benzoic acid;455-24-3;4-TRIFLUOROMETHYLBENZOIC ACID;p-Trifluoromethylbenzoic acid;Benzoic acid, 4-(trifluoromethyl)-;alpha,alpha,alpha-Trifluoro-p-toluic acid;P-CARBOXYBENZOTRIFLUORIDE;4-trifluoromethyl benzoic acid;4-Trifluoromethyl-benzoic acid;p-trifluoroformylbenzoic acid;KA05X8S21Z;CHEBI:60696;MFCD00002562;NSC-88327;.alpha.,.alpha.,.alpha.-trifluoro-p-toluic acid;4-(Trifluoromethyl)benzoicAcid;3AE;EINECS 207-242-8;NSC 88327;TFMBA;Enamine_005626;NCIOpen2_001327;UNII-KA05X8S21Z;SCHEMBL78879;paratrifluoromethylbenzoic acid;CHEMBL443234;p-(trifluoromethyl)benzoic acid;DTXSID0060018;XAOXYZSQSPCPOQ-UHFFFAOYSA-N;HMS1409P16;Para-(trifluoromethyl)benzoic acid;NSC88327;STL169371;TECOVIRIMAT METABOLITE (TFMBA);AKOS000118809;4-(Trifluoromethyl)benzoic acid, 98%;AC-2487;BS-4038;CS-W015914;HY-W015198;SB13067;BP-11456;SY001624;AM20060101;FT-0619542;T1145;EN300-17345;A20140;D70992;AO-801/41077414;W-106130;Q27128434;Z56922105;F0001-1231;InChI=1/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13	190.024164	2.29418	negative	enammol	pluskal_enammol_5002_J14_id
QOSJTJLRDJFKKX-UHFFFAOYSA-N	QOSJTJLRDJFKKX	O=C(O)c1coc(C(=O)Nc2cc(F)ccc2)c1	O=C(O)c1coc(C(=O)Nc2cc(F)ccc2)c1	AKOS033529892	AKOS033529892;Z1675009276;5-[(3-fluorophenyl)carbamoyl]furan-3-carboxylic acid	249.043736	1.87917	negative	enammol	pluskal_enammol_5002_J14_id
POEFJFLAFQWOTL-UHFFFAOYSA-N	POEFJFLAFQWOTL	Cc1noc(CC(=O)O)c1	Cc1noc(CC(=O)O)c1	19668-85-0	19668-85-0;2-(3-methylisoxazol-5-yl)acetic acid;3-Methyl-5-isoxazoleacetic acid;2-(3-methyl-1,2-oxazol-5-yl)acetic acid;3-Methylisoxazole-5-acetic Acid;MFCD01863539;2-(3-methyl-isoxazol-5-yl)-acetic acid;3-METHYL-5-ISOXAZOLEACETIC ACID  98;5-Isoxazoleacetic acid, 3-methyl-;5-Isoxazoleacetic acid,3-methyl-;(3-methyl-1,2-oxazol-5-yl)acetic acid;UPCMLD00X19668-85-0:001;SCHEMBL6251;3-Methylisoxazole-5-aceticAcid;CHEMBL3108872;DTXSID20400669;3-methyl-5-isoxazole acetic acid;POEFJFLAFQWOTL-UHFFFAOYSA-N;(3-Methylisoxazol-5-yl)acetic acid;3-Methyl-isoxazol-5-yl-acetic acid;(3-methyl-isoxazol-5-yl)acetic acid;AKOS006223498;(3-methyl-isoxazol-5-yl)-acetic acid;PB41664;2-(3-methyl-isoxazol-5-yl)acetic acid;2-(3-methylisoxazol-5-yl) acetic acid;2-(3-methylisoxazol-5-yl)-acetic acid;3-Methyl-5-isoxazoleacetic acid, 98%;SY128203;TS-01836;CS-0067394;FT-0747650;EN300-210289;J-012716;F9994-0446;Z1205493696	141.042593	0.5006999999999999	missing	enammol	pluskal_enammol_5002_J14_id
XGOYZKXAIYPMPZ-UHFFFAOYSA-N	XGOYZKXAIYPMPZ	O=C(O)c1cc2c(OC(F)F)cccc2[nH]1	O=C(O)c1cc2c(OC(F)F)cccc2[nH]1	4-(difluoromethoxy)-1H-indole-2-carboxylic Acid	4-(difluoromethoxy)-1H-indole-2-carboxylic Acid;885524-95-8;4-(difluoromethoxy)-1H-indole-2-carboxylicAcid;SCHEMBL3616170;MFCD08271773;AKOS000144047;CS-0234964;EN300-15089;E78710;Z119989548	227.0394	1.52196	negative	enammol	pluskal_enammol_5002_J15_id
BURVSGFUKWYAEU-UHFFFAOYSA-N	BURVSGFUKWYAEU	O=C(O)c1coc(=O)c2ccccc12	O=C(O)c1coc(=O)c2ccccc12	1-Oxo-1H-isochromene-4-carboxylic acid	1-Oxo-1H-isochromene-4-carboxylic acid;15868-29-8;1-oxoisochromene-4-carboxylic Acid;Oprea1_129215;isocoumarin-4-carboxylic acid;SCHEMBL10711754;MFCD03016046;AKOS001646141;1-Oxo-1H-isochromene-4-carboxylicacid;AS-40322;1H-2-Benzopyran-4-carboxylic acid, 1-oxo-;CS-0217970;EN300-95578;A883403;SR-01000468797;SR-01000468797-1;Z1201621939;InChI=1/C10H6O4/c11-9(12)8-5-14-10(13)7-4-2-1-3-6(7)8/h1-5H,(H,11,12	190.026609	1.90796	missing	enammol	pluskal_enammol_5002_J15_id
BWAIQFNTWYCLSR-UHFFFAOYSA-N	BWAIQFNTWYCLSR	CCc1c(C(=O)O)ocn1	CCc1c(C(=O)O)ocn1	4-ETHYL-1,3-OXAZOLE-5-CARBOXYLIC ACID	4-ETHYL-1,3-OXAZOLE-5-CARBOXYLIC ACID;947145-27-9;SCHEMBL2570641;BWAIQFNTWYCLSR-UHFFFAOYSA-N;4-Ethyl-oxazole-5-carboxylic acid;MFCD19231787;AKOS006385254;AT36142;4-Ethyl-1,3-oxazol-5-carboxylic acid;4-ETHYLOXAZOLE-5-CARBOXYLIC ACID;FT-0703502;4-ETHYL-1,3-OXAZOLE-5-CARBOXYLICACID;EN300-220575;Z1205656703	141.042593	0.82578	negative	enammol	pluskal_enammol_5002_J15_id
JAPGBCYHMJSRNG-UHFFFAOYSA-N	JAPGBCYHMJSRNG	O=C(O)c1cc2c(cc1)[nH][nH]c2=O	O=C(O)c1cc2c(cc1)[nH][nH]c2=O	787580-93-2	787580-93-2;3-Oxo-2,3-dihydro-1H-indazole-5-carboxylic acid;3-Hydroxy-1H-indazole-5-carboxylic acid;3-Hydroxy-5-(1H)indazole carboxylic acid;3-OXO-1,2-DIHYDROINDAZOLE-5-CARBOXYLIC ACID;1H-Indazole-5-carboxylicacid, 2,3-dihydro-3-oxo-;METHACRYLOYLFLUORIDE;SCHEMBL2671070;DTXSID30646258;JAPGBCYHMJSRNG-UHFFFAOYSA-N;AMY31662;MFCD07781586;AKOS000320324;AKOS027196374;DS-6793;MB04876;CS-0085363;FT-0766541;C76519;EN300-217243;3-Oxo-2,3-dihydro-1H-indazole-5-carboxylicacid;Z2160914636	178.037842	0.9711599999999998	both	enammol	pluskal_enammol_5002_J15_id
GEGUZADNZOXCKH-SSDOTTSWSA-N	GEGUZADNZOXCKH	CC(NC(=O)c1cc2c(cc1)scc2)C(=O)O	C[C@@H](NC(=O)c1cc2c(cc1)scc2)C(=O)O	AKOS030635592	AKOS030635592;Z1455347147;(2R)-2-[(1-benzothiophen-5-yl)formamido]propanoic acid	249.045964	1.62107	both	enammol	pluskal_enammol_5002_J15_id
SQOPSWGOYYFIGA-UHFFFAOYSA-N	SQOPSWGOYYFIGA	O=C(O)C1CCc2c(cn[nH]2)C1	O=C(O)C1CCc2c(cn[nH]2)C1	4,5,6,7-Tetrahydro-1H-indazole-5-carboxylic acid	4,5,6,7-Tetrahydro-1H-indazole-5-carboxylic acid;52834-38-5;4,5,6,7-Tetrahydro-2H-indazole-5-carboxylic acid;4,5,6,7-Tetrahydro-1H-indazole-5-carboxylicacid;CS-WAA0196;SCHEMBL16228059;SCHEMBL23664031;DTXSID40856189;CCA83438;MFCD20647600;MFCD28049193;AKOS016000943;AS-67936;SY144848;FT-0708180;EN300-115991;F51949;Z1262531286	166.074228	0.4897799999999999	positive	enammol	pluskal_enammol_5002_J15_id
YBVHOAHKDMBIRB-UHFFFAOYSA-N	YBVHOAHKDMBIRB	COC1C2CC3CC1CC(C(=O)O)(C3)C2	COC1C2CC3CC1CC(C(=O)O)(C3)C2	4-METHOXYADAMANTANE-1-CARBOXYLIC ACID	4-METHOXYADAMANTANE-1-CARBOXYLIC ACID;2034153-44-9;4-methoxy-1-adamantanecarboxylic acid;starbld0014908;SCHEMBL17761943;AKOS022650227;EN300-154906	210.125594	1.9123	missing	enammol	pluskal_enammol_5002_J15_id
SOGNHUJSAKAIRG-UHFFFAOYSA-N	SOGNHUJSAKAIRG	O=C(O)c1cc2c([nH]1)sc(Cl)c2	O=C(O)c1cc2c([nH]1)sc(Cl)c2	2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid	2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;332099-03-3;2-Chloranyl-6~{h}-Thieno[2,3-B]pyrrole-5-Carboxylic Acid;SCHEMBL1243721;SOGNHUJSAKAIRG-UHFFFAOYSA-N;AKOS024074099;5-Carboxy-2-chloro-6H-thieno[2,3-b]pyrrole;EN300-147141;L10084;2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylicacid;Z1508918230;5LA	200.965127	2.09787	negative	enammol	pluskal_enammol_5002_J15_id
WBPMJYDOICNNEP-UHFFFAOYSA-N	WBPMJYDOICNNEP	O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1	O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1	1096348-81-0	1096348-81-0;3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid;3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carboxylic acid;AKOS005260017;CS-0260455;EN300-75240;A906533;Z415635826;3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carboxylicacid	227.0394	1.4876900000000002	negative	enammol	pluskal_enammol_5002_J16_id
WFBWIROXKGGXAW-UHFFFAOYSA-N	WFBWIROXKGGXAW	COc1cccc(-c2nc(C)c(C(=O)O)s2)c1	COc1cccc(-c2nc(C)c(C(=O)O)s2)c1	879636-95-0	879636-95-0;2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic Acid;4-Methyl-2-(3-methoxyphenyl)thiazole-5-carboxylic acid;OTAVA-BB BB7020331257;MFCD06857927;2-(3-methoxyphenyl)-4-methylthiazole-5-carboxylic acid;DTXSID20407214;BBL030708;STK719738;AKOS000273559;AS-57620;BB 0257723;FT-0684259;EN300-186509;4-Methyl-2-(3-methoxyphenyl)thiazole-5-carboxylicacid;F3284-7864;4-Methyl-2-(3-methoxy)_phenyl-thiazole-5-carboxylic acid;2-(3-Methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid, AldrichCPR	249.045964	1.87347	both	enammol	pluskal_enammol_5002_J16_id
YGUUMRJFLRVBOD-UHFFFAOYSA-N	YGUUMRJFLRVBOD	CCc1c(C(=O)O)cno1	CCc1c(C(=O)O)cno1	134541-03-0	134541-03-0;5-ETHYL-ISOXAZOLE-4-CARBOXYLIC ACID;5-Ethylisoxazole-4-carboxylic acid;5-Ethyl-1,2-oxazole-4-carboxylic acid;5-ethyl-4-isoxazolecarboxylic acid;4-Isoxazolecarboxylic acid, 5-ethyl-;SCHEMBL4145759;DTXSID90564025;5-Ethylisoxazole-4-carboxylicacid;MFCD07357474;AKOS009423790;AS-62297;CS-0120444;FT-0697582;EN300-202739;5-ethyl-isoxazole-4-carboxylic acid, AldrichCPR;A854017;Z406694030	141.042593	0.82578	negative	enammol	pluskal_enammol_5002_J16_id
SWVBPJMJJQONPB-UHFFFAOYSA-N	SWVBPJMJJQONPB	O=C(O)c1c2sccn2cc1	O=C(O)c1c2sccn2cc1	pyrrolo[2,1-b]thiazole-7-carboxylic Acid	pyrrolo[2,1-b]thiazole-7-carboxylic Acid;1038509-46-4;pyrrolo[2,1-b][1,3]thiazole-7-carboxylic acid;SCHEMBL496553;SWVBPJMJJQONPB-UHFFFAOYSA-N;AMY36854;EN300-96116;pyrrolo[2,1-b][1,3]thiazole-7-carboxylicacid	167.004099	1.43008	missing	enammol	pluskal_enammol_5002_J16_id
GJKYJYQXXDZHMM-UHFFFAOYSA-N	GJKYJYQXXDZHMM	Cc1noc2c1ccc(C(=O)O)n2	Cc1noc2c1ccc(C(=O)O)n2	3-methyl-[1,2]oxazolo[5,4-b]pyridine-6-carboxylic acid	3-methyl-[1,2]oxazolo[5,4-b]pyridine-6-carboxylic acid;1341767-53-0;EN300-52771;Z759294480	178.037842	0.69158	missing	enammol	pluskal_enammol_5002_J16_id
RVMGXWBCQGAWBR-UHFFFAOYSA-N	RVMGXWBCQGAWBR	O=C(O)c1cc(=O)c2ccccc2o1	O=C(O)c1cc(=O)c2ccccc2o1	chromocarb	chromocarb;4940-39-0;Chromone-2-carboxylic acid;4-Oxo-4H-1-benzopyran-2-carboxylic acid;4-Oxo-4H-chromene-2-carboxylic acid;Atremon;4-Oxochromene-2-carboxylic acid;Chromocarbe;Chromonecarboxylic acid;LP-1;4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 4-OXO-;Campel;MFCD00006838;NSC-758218;CHEMBL83628;DTXSID6045878;FY38S0790W;Chromocarb (INN);NCGC00094989-01;CHROMOCARB [INN];DTXCID4025878;Chromocarbum;Cromocarbo;Chromocarb [INN:DCF];2-Chromonecarboxylic Acid;Chromocarbe [INN-French];Chromocarbum [INN-Latin];Cromocarbo [INN-Spanish];SMR000685795;CAS-4940-39-0;EINECS 225-583-0;BRN 0146442;UNII-FY38S0790W;4H-1-Benzopyran-2-carboxylicacid, 4-oxo-;Fludarene (Salt/Mix);Angiophtal (Salt/Mix);CHROMOCARB [MI];Spectrum3_000708;Spectrum4_000953;Chromone-2-carboxilic acid;CHROMOCARB [WHO-DD];Oprea1_123976;BSPBio_002495;KBioGR_001566;MLS000881205;MLS000881215;DivK1c_000471;SCHEMBL432304;SPECTRUM1503044;HMS501H13;KBio1_000471;KBio3_001715;CHEBI:113552;NINDS_000471;HMS1922A15;HMS2966O18;HMS3652D13;Pharmakon1600-01503044;HY-B1182;4-Oxo4H-chromene-2-carboxylic acid;Tox21_111376;BBL011801;BDBM50131079;NSC758218;s4208;STK727279;4-oxo-1-benzopyran-2-carboxylic acid;AKOS000119396;Tox21_111376_1;AC-7283;CCG-213852;CS-4791;NSC 758218;IDI1_000471;4-Oxo-4H-chromene-2-carboxylic acid #;NCGC00094989-02;NCGC00094989-03;NCGC00094989-04;NCGC00178630-01;AS-15657;SY005480;SBI-0051754.P002;DB-051627;AM20060637;FT-0623799;O0290;SW219799-1;EN300-17343;A16452;D07695;S10677;4-Oxo-4H-1-benzopyran-2-carboxylic acid, 97%;AB00052303_07;AB00052303_08;SR-01000781903;SR-01000781903-2;W-106024;BRD-K94720315-001-01-3;BRD-K94720315-001-05-4;Q27194448;Z56922101;F0850-6795;AO7;ethyl 2-{[({4-methyl-5-[1-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate	190.026609	1.90796	positive	enammol	pluskal_enammol_5002_J16_id
JTUMWDXQJBUSOM-UJURSFKZSA-N	JTUMWDXQJBUSOM	O=C(O)c1cn(C2COCC2F)nn1	O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1	2305185-33-3	2305185-33-3;1-[(3R,4R)-4-Fluorooxolan-3-yl]triazole-4-carboxylic acid;EN300-6759512;Z3600179045;rac-1-[(3R,4R)-4-fluorooxolan-3-yl]-1H-1,2,3-triazole-4-carboxylic acid	201.054969	-0.1690100000000001	both	enammol	pluskal_enammol_5002_J16_id
JFMDWSCOQLUOCZ-UHFFFAOYSA-N	JFMDWSCOQLUOCZ	O=C(O)CC12CC3CC(CC(O)(C3)C1)C2	O=C(O)CC12CC3CC(CC(O)(C3)C1)C2	17768-36-4	17768-36-4;2-(3-hydroxyadamantan-1-yl)acetic acid;(3-Hydroxy-adamantan-1-yl)-acetic acid;2-(3-hydroxy-1-adamantyl)acetic acid;(3-hydroxy-1-adamantyl)acetic acid;3-Hydroxy-1-adamantaneacetic acid;NSC252898;Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-hydroxy-;3-Hydroxyadamantane-1-acetic acid;MFCD00167797;(3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl)acetic acid;NSC-252898;1-Adamantaneacetic acid, 3-hydroxy-;2-(3-Hydroxyadamantan-1-yl)aceticacid;Enamine_000851;Cambridge id 5156878;Oprea1_388510;Oprea1_592442;SCHEMBL1788313;CHEMBL1977054;SCHEMBL15492493;3-Hydroxyadamantane-1acetic acid;3-hydroxy-1-adamantylacetic acid;DTXSID90330404;JFMDWSCOQLUOCZ-UHFFFAOYSA-N;1-Hydroxy-3-adamantaneacetic acid;HMS1396G15;3-Hydroxy-1- adamantaneacetic acid;3-Hydroxy-1-Adamantane Acetic Acid;BBL010351;STK500420;Tricyclo[3.3.1.13, 3-hydroxy-;1-(Carboxymethyl)-3-hydroxyadamantane;3-Hydroxy-1-(carboxymethyl)adamantane;AKOS000264701;AKOS016313886;3-Hydroxy-adamantan-1-yl)-acetic acid;CS-W015109;DS-3615;SDCCGMLS-0064531.P001;SY057155;FT-0602243;H1414;EN300-14225;VU0006436-2;A881450;AE-641/02393056;SR-01000389487;SR-01000389487-1;Z56778851;F3052-0016;(3-Hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl)acetic acid	210.125594	1.7924	missing	enammol	pluskal_enammol_5002_J16_id
BLCYHVLWZDBRNP-UHFFFAOYSA-N	BLCYHVLWZDBRNP	O=C(O)CCc1cnco1	O=C(O)CCc1cnco1	3-(1,3-oxazol-5-yl)propanoic acid	3-(1,3-oxazol-5-yl)propanoic acid;1216177-66-0;3-(Oxazol-5-yl)propanoic acid;AKOS016344476;BB 0261612;EN300-1857423;Z1255388483	141.042593	0.6370899999999999	positive	enammol	pluskal_enammol_5002_J17_id
IHAMPVALSBGFAB-UHFFFAOYSA-N	IHAMPVALSBGFAB	Cc1noc(C2(C(=O)O)CC2)c1	Cc1noc(C2(C(=O)O)CC2)c1	1-(3-methyl-1,2-oxazol-5-yl)cyclopropane-1-carboxylic acid	1-(3-methyl-1,2-oxazol-5-yl)cyclopropane-1-carboxylic acid;1469286-26-7;SCHEMBL15321889;IHAMPVALSBGFAB-UHFFFAOYSA-N;AKOS022907410;EN300-307405;1-(3-methylisoxazol-5-yl)cyclopropanecarboxylic acid;Z1889706205;1-(3-methyl-1,2-oxazol-5-yl)cyclopropane-1-carboxylicacid	167.058243	0.9898	positive	enammol	pluskal_enammol_5002_J17_id
WIFXKNNOSGOZBW-UHFFFAOYSA-N	WIFXKNNOSGOZBW	O=C(O)C1=NOC(c2cc(F)c(F)cc2)C1	O=C(O)C1=NOC(c2cc(F)c(F)cc2)C1	1018170-52-9	1018170-52-9;5-(3,4-difluorophenyl)-4,5-dihydroisoxazole-3-carboxylic acid;5-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid;C10H7F2NO3;MFCD10001545;STK353360;AKOS005168802;CS-0264294;EN300-92532;F83392;A910444;Z1263738426;5-(3,4-difluorophenyl)-4,5-dihydroisoxazole-3-carboxylicacid;5-(3,4-DIFLUOROPHENYL)-4,5-DIHYDRO-3-ISOXAZOLECARBOXYLIC ACID	227.0394	1.81209	missing	enammol	pluskal_enammol_5002_J17_id
NTTPOXNTFBISRL-UHFFFAOYSA-N	NTTPOXNTFBISRL	O=C(O)c1cc(-n2cncn2)ncc1	O=C(O)c1cc(-n2cncn2)ncc1	2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid	2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid;263270-38-8;2-(1,2,4-triazol-1-yl)pyridine-4-carboxylic acid;SCHEMBL7679748;MFCD11128547;AKOS000205934;EN300-58433;D80994;2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboxylicacid	190.049075	0.1157799999999999	both	enammol	pluskal_enammol_5002_J17_id
YYJWDFSNNBFGNT-UHFFFAOYSA-N	YYJWDFSNNBFGNT	O=C(O)Cc1nc(C(F)(F)F)cs1	O=C(O)Cc1nc(C(F)(F)F)cs1	2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetic acid	"2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetic acid;1153298-70-4;AKOS009569426;CS-0345762;EN300-67133;2-(4-(Trifluoromethyl)thiazol-2-yl)acetic acid;2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]aceticacid;sodium 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate;1251924-46-5;""sodium;2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate"";BAC92446;AKOS026743615;CS-0257401;EN300-67206;sodium2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate;Z2489380833"	210.991484	1.6795800000000003	negative	enammol	pluskal_enammol_5002_J17_id
IDQTXPQXPMISMH-UHFFFAOYSA-N	IDQTXPQXPMISMH	Cc1nc2ncnn2cc1C(=O)O	Cc1nc2ncnn2cc1C(=O)O	102170-48-9	102170-48-9;5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid;AKOS013134382;EN300-1602334;Z1157836415	178.049075	-0.1927100000000002	both	enammol	pluskal_enammol_5002_J17_id
AGYPPOKFXIOJTJ-SSDOTTSWSA-N	AGYPPOKFXIOJTJ	NC(CC(=O)O)c1c(F)cccc1F	N[C@H](CC(=O)O)c1c(F)cccc1F	(3R)-3-amino-3-(2,6-difluorophenyl)propanoic acid	"(3R)-3-amino-3-(2,6-difluorophenyl)propanoic acid;1269977-81-2;EN300-145922;(3R)-3-amino-3-(2,6-difluorophenyl)propanoicacid;(3R)-3-amino-3-(2,6-difluorophenyl)propanoic acid hydrochloride;1354970-44-7;""(3R)-3-amino-3-(2,6-difluorophenyl)propanoic acid;hydrochloride"";AKOS030673962;BS-45894;EN300-84859;F76398;Z1696822758;(3R)-3-amino-3-(2,6-difluorophenyl)propanoicacidhydrochloride"	201.060135	1.3845900000000002	positive	enammol	pluskal_enammol_5002_J17_id
AWEGZPJXQJJULL-UHFFFAOYSA-N	AWEGZPJXQJJULL	CC(C)c1nc(C(=O)O)nn1-c1cc(F)ccc1	CC(C)c1nc(C(=O)O)nn1-c1cc(F)ccc1	1-(3-fluorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid	1-(3-fluorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid;1154371-22-8;1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid;AKOS008139829;CS-0261865;EN300-80321;Z445140296;1-(3-fluorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylicacid	249.091355	1.92857	positive	enammol	pluskal_enammol_5002_J17_id
RXNSEGYWKJUNMR-MRVPVSSYSA-N	RXNSEGYWKJUNMR	NC(CC(=O)O)c1c(F)cc(F)cc1	N[C@H](CC(=O)O)c1c(F)cc(F)cc1	(3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid	"(3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid;1228571-85-4;(R)-3-AMINO-3-(2,4-DIFLUORO-PHENYL)-PROPIONIC ACID;SCHEMBL3380002;AS-83935;CS-0181522;E82245;EN300-147166;(R)-3-AMINO-3-(2,4-DIFLUOROPHENYL)PROPANOIC ACID;1354970-81-2;(3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid hydrochloride;(R)-3-Amino-3-(2,4-difluorophenyl)propanoic acid hydrochloride;""(3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid;hydrochloride"";AKOS030626965;BS-51835;CS-0263204;EN300-85542;F76918;Z1696822760;(R)-3-Amino-3-(2,4-difluorophenyl)propanoicacidhydrochloride"	201.060135	1.3845900000000002	positive	enammol	pluskal_enammol_5002_J18_id
ZREDEAUTHWGQBB-UHFFFAOYSA-N	ZREDEAUTHWGQBB	CC(Oc1cnccc1)C(=O)O	CC(Oc1cnccc1)C(=O)O	2-(pyridin-3-yloxy)propanoic acid	2-(pyridin-3-yloxy)propanoic acid;347186-55-4;2-pyridin-3-yloxypropanoic acid;SCHEMBL238960;2-(3-pyridyloxy)propanoic acid;2-(pyridin-3-yloxy)propanoicacid;ZREDEAUTHWGQBB-UHFFFAOYSA-N;2-(Pyridin-3-yloxy)-propionic acid;BBL025738;STL382080;AKOS000479384;AKOS016904408;VS-08072;CS-0261877;EN300-80360;Z336080820	167.058243	0.4710899999999999	both	enammol	pluskal_enammol_5002_J18_id
POPBOQMJICJEBP-UHFFFAOYSA-N	POPBOQMJICJEBP	CC(C)(C)N1CCCC(C)(C(=O)O)S1(=O)=O	CC(C)(C)N1CCCC(C)(C(=O)O)S1(=O)=O	2228087-26-9	2228087-26-9;2-(tert-Butyl)-6-methyl-1,2-thiazinane-6-carboxylic acid 1,1-dioxide;2-tert-butyl-6-methyl-1,1-dioxo-1lambda6,2-thiazinane-6-carboxylic acid;2-tert-butyl-6-methyl-1,1-dioxothiazinane-6-carboxylic acid;starbld0036716;EN300-1707922;Z3185957008	249.103479	1.0538000000000003	missing	enammol	pluskal_enammol_5002_J18_id
ZGXCZXXWVJQHJG-UHFFFAOYSA-N	ZGXCZXXWVJQHJG	Cn1nc(C(=O)O)c(Cl)c1C(F)(F)F	Cn1nc(C(=O)O)c(Cl)c1C(F)(F)F	4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid	4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid;1001519-38-5;4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic Acid;MFCD03419816;SCHEMBL17542481;ZGXCZXXWVJQHJG-UHFFFAOYSA-N;DTXSID501162565;BQB51938;BBL038476;STK312120;4-CHLORO-1-METHYL-5-TRIFLUOROMETHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;AKOS000308126;CS-0262740;EN300-83615;Z1245633670;4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylicacid	227.99134	1.68108	negative	enammol	pluskal_enammol_5002_J18_id
AQJLXVZFCHDZBT-UHFFFAOYSA-N	AQJLXVZFCHDZBT	Cn1cc(C(=O)O)c2c1c(F)cc(F)c2	Cn1cc(C(=O)O)c2c1c(F)cc(F)c2	5,7-Difluoro-1-methylindole-3-carboxylic acid	5,7-Difluoro-1-methylindole-3-carboxylic acid;1781178-25-3;EN300-6746304;5,7-difluoro-1-methyl-1H-indole-3-carboxylic acid;Z2732962653	211.044485	1.67157	missing	enammol	pluskal_enammol_5002_J18_id
PTWUWEQAYDDGBT-UHFFFAOYSA-N	PTWUWEQAYDDGBT	Cc1c(C(=O)O)n(C)nn1	Cc1c(C(=O)O)n(C)nn1	1,4-dimethyl-1-1,2,3-triazole-5-carboxylic acid	1,4-dimethyl-1-1,2,3-triazole-5-carboxylic acid;1483627-32-2;SCHEMBL903087;dimethyl-1H-1,2,3-triazole-5-carboxylic acid;EN300-649738	141.053826	-0.2877	both	enammol	pluskal_enammol_5002_J18_id
MCOVOCYBHMGVDP-UHFFFAOYSA-N	MCOVOCYBHMGVDP	O=C(O)c1cncc(-n2cccn2)n1	O=C(O)c1cncc(-n2cccn2)n1	6-(1H-pyrazol-1-yl)pyrazine-2-carboxylic acid	6-(1H-pyrazol-1-yl)pyrazine-2-carboxylic acid;1511720-95-8;6-pyrazol-1-ylpyrazine-2-carboxylic acid;starbld0047051;AKOS015800803;CS-0243646;EN300-2666483	190.049075	0.1157799999999999	missing	enammol	pluskal_enammol_5002_J18_id
NJJUFWDHTHTEKA-UHFFFAOYSA-N	NJJUFWDHTHTEKA	Cc1nc2nc(C(=O)O)nn2cc1	Cc1nc2nc(C(=O)O)nn2cc1	1691859-88-7	1691859-88-7;5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid;5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid;N1=C(C)C=CN2N=C(C(O)=O)N=C21;STL587724;AKOS032959462;EN300-21221;Z104494426;5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylicacid	178.049075	-0.1927100000000004	positive	enammol	pluskal_enammol_5002_J18_id
UYFYZSNAKPZNME-UHFFFAOYSA-N	UYFYZSNAKPZNME	O=C(O)Cc1cc2c(OCCO2)c(Cl)c1	O=C(O)Cc1cc2c(OCCO2)c(Cl)c1	878466-37-6	878466-37-6;(8-Chloro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetic acid;2-(8-Chloro-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetic acid;2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid;(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;AKOS000302081;CS-0242003;EN300-24319;AB00750065-01;A922664;Z185153144;2-(8-Chloro-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)aceticacid	228.018936	0.7587700000000002	missing	enammol	pluskal_enammol_5002_J19_id
ZYKJUJBXNINBLB-UHFFFAOYSA-N	ZYKJUJBXNINBLB	Cc1cc2ccccc2nc1CC(=O)O	Cc1cc2ccccc2nc1CC(=O)O	2-(3-methylquinolin-2-yl)acetic acid	2-(3-methylquinolin-2-yl)acetic acid;1502402-20-1;2-(3-methylquinolin-2-yl)aceticacid;EN300-260930;lithium(1+) 2-(3-methylquinolin-2-yl)acetate	201.078979	1.6324800000000002	missing	enammol	pluskal_enammol_5002_J19_id
YBJKAEFBOTWXOW-UHFFFAOYSA-N	YBJKAEFBOTWXOW	Cn1nc(C(F)(F)F)c2c1sc(C(=O)O)c2	Cn1nc(C(F)(F)F)c2c1sc(C(=O)O)c2	1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid	1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid;338982-15-3;1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxylic acid;MFCD01814674;1-methyl-3-trifluoromethyl-1h-thieno[2,3-c]pyrazole-5-carboxylic acid;C8H5F3N2O2S;HMS1662D19;MLS000755243;SCHEMBL5924831;CHEMBL1562001;DTXSID201151674;HMS2634K08;HMS3360N11;BBL038045;CCG-55704;STK346992;1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]-pyrazole-5-carboxylic acid;AKOS000303230;12L-521S;SMR000338115;CS-0111710;FT-0731310;D77021;EN300-230792;SR-01000644717-1;Z381556986;1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylicacid;1-methyl-3-trifluoromethyl-1h-thieno[2,3-c]-pyrazole-5-carboxylic acid	250.002383	1.81396	negative	enammol	pluskal_enammol_5002_J19_id
SPBXWJDPBCKFJW-UHFFFAOYSA-N	SPBXWJDPBCKFJW	CC(=O)N(C)c1c(C(=O)O)cccc1F	CC(=O)N(C)c1c(C(=O)O)cccc1F	3-fluoro-2-(N-methylacetamido)benzoic acid	3-fluoro-2-(N-methylacetamido)benzoic acid;AKOS016025890;EN300-7531573;Z916919192;1083224-62-7	211.064471	1.07128	both	enammol	pluskal_enammol_5002_J19_id
FYTQKJZBCSLPER-UHFFFAOYSA-N	FYTQKJZBCSLPER	O=C(O)c1c(C2CCC2)ocn1	O=C(O)c1c(C2CCC2)ocn1	5-cyclobutyl-1,3-oxazole-4-carboxylic acid	5-cyclobutyl-1,3-oxazole-4-carboxylic acid;1083274-51-4;5-CYCLOBUTYLOXAZOLE-4-CARBOXYLIC ACID;MFCD07376220;AKOS010901595;AT13852;SY267509;5-cyclobutyl-1,3-oxazole-4-carboxylicacid;EN300-305987;F8882-6542;Z838909248	167.058243	1.5308799999999998	positive	enammol	pluskal_enammol_5002_J19_id
GEQSOLQYFBOENG-UHFFFAOYSA-N	GEQSOLQYFBOENG	O=C(O)CCn1ccnn1	O=C(O)CCn1ccnn1	3-(1H-1,2,3-triazol-1-yl)propanoic acid	"3-(1H-1,2,3-triazol-1-yl)propanoic acid;4332-45-0;SCHEMBL956921;3-(triazol-1-yl)propanoic acid;MFCD08703168;AKOS006223726;3-(1H-1,2,3-triazol-1-yl)propanoicacid;CS-0452494;EN300-28871;W18328;3-(1H-1,2,3-triazol-1-yl)propanoic acid hydrochloride;1803604-38-7;""3-(triazol-1-yl)propanoic acid;hydrochloride"";MFCD27980923;AKOS026745132;BS-46125;SY159048;CS-0160043;E74671;EN300-171737;3-(1H-1,2,3-Triazol-1-yl)propanoic acid HCl;3-(1H-1,2,3-triazol-1-yl)propanoicacidhydrochloride"	141.053826	-0.2472000000000001	both	enammol	pluskal_enammol_5002_J19_id
PZXHTCLSLSBBIU-UHFFFAOYSA-N	PZXHTCLSLSBBIU	Cn1ncc2c(C(=O)O)ncnc21	Cn1ncc2c(C(=O)O)ncnc21	1-METHYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-CARBOXYLIC ACID	1-METHYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-CARBOXYLIC ACID;1095822-30-2;1-methylpyrazolo[3,4-d]pyrimidine-4-carboxylic acid;MFCD16619896;SCHEMBL12590757;VTB82230;AKOS025403270;PB31772;AS-42733;SY099846;CS-0052463;EN300-313438;1-METHYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-CARBOXYLICACID	178.049075	-0.4216300000000001	positive	enammol	pluskal_enammol_5002_J19_id
SDPXAEUIPJRMIX-UHFFFAOYSA-N	SDPXAEUIPJRMIX	Cc1c(C(=O)O)c(C(F)F)nn1C	Cc1c(C(=O)O)c(C(F)F)nn1C	1,5-Dimethyl-3-(difluoromethyl)-1H-pyrazole-4-carboxylic acid	1,5-Dimethyl-3-(difluoromethyl)-1H-pyrazole-4-carboxylic acid;1703774-28-0;3-(difluoromethyl)-1,5-dimethylpyrazole-4-carboxylic acid;SCHEMBL3401329;SDPXAEUIPJRMIX-UHFFFAOYSA-N;EN300-6494889;Z3388298542;3-(difluoromethyl)-1,5-dimethyl-1H-pyrazole-4-carboxylic acid	190.055384	1.20019	positive	enammol	pluskal_enammol_5002_J19_id
WKTYGVBJWKJPEY-UHFFFAOYSA-N	WKTYGVBJWKJPEY	Cc1cc2nc(C)c(C(=O)O)cc2cc1	Cc1cc2nc(C)c(C(=O)O)cc2cc1	2,7-Dimethylquinoline-3-carboxylic acid	2,7-Dimethylquinoline-3-carboxylic acid;470702-35-3;MLS000568828;2,7-DIMETHYLQUINOLINE-3-CARBOXYLICACID;SCHEMBL5234472;CHEMBL1580729;DTXSID80355924;HMS1771J12;HMS2292N13;MFCD04037314;STL228435;AKOS000122479;AB17024;SMR000154786;CS-0220643;FT-0723971;EN300-07175;AF-399/40907776;SR-01000055143;2,7-dimethylquinoline-3-carboxylic acid, AldrichCPR;SR-01000055143-1;Z57001655;F1922-0029	201.078979	1.95729	both	enammol	pluskal_enammol_5002_J20_id
GOFLYUKBUGVGJT-UHFFFAOYSA-N	GOFLYUKBUGVGJT	O=C(O)c1c(C2CC2)n(-c2ccccc2)nc1	O=C(O)c1c(C2CC2)n(-c2ccccc2)nc1	5-cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid	5-cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid;241798-68-5;CHEMBL4867889;5-cyclopropyl-1-phenylpyrazole-4-carboxylic acid;5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid;SCHEMBL3494329;DTXSID301219233;BDBM50575918;AKOS009170616;BS-32172;EN300-30882;5-cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylicacid;Z317040218;5-Cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid, AldrichCPR;QHN	228.089878	2.14847	both	enammol	pluskal_enammol_5002_J20_id
LMIAUFPOUMFDJB-UHFFFAOYSA-N	LMIAUFPOUMFDJB	Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O	Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O	1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid	1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;113808-87-0;1-(4-Chloro-phenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;1-(4-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid;SCHEMBL8339369;LMIAUFPOUMFDJB-UHFFFAOYSA-N;DTXSID101183101;BBL011236;MFCD09741134;STK936400;AKOS000151056;AS-5198;CS-0250131;EN300-49831;Z239550128;1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylicacid;1-(4-Chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR	250.050905	2.4866	positive	enammol	pluskal_enammol_5002_J20_id
PTONMAXVFRANPC-UHFFFAOYSA-N	PTONMAXVFRANPC	COc1c(C(=O)O)ncc(C)c1	COc1c(C(=O)O)ncc(C)c1	1256795-11-5	1256795-11-5;3-Methoxy-5-methylpicolinic acid;3-methoxy-5-methylpyridine-2-carboxylic acid;2-Pyridinecarboxylic acid, 3-methoxy-5-methyl-;3-Methoxy-5-methylpicolinicacid;AKOS023769195;EN300-176572;Z1255398419	167.058243	0.5249899999999998	positive	enammol	pluskal_enammol_5002_J20_id
ZGVSMROZRSOMIQ-UHFFFAOYSA-N	ZGVSMROZRSOMIQ	Cc1cc2c(cc1)c(CC(=O)O)co2	Cc1cc2c(cc1)c(CC(=O)O)co2	142917-39-3	142917-39-3;(6-Methyl-benzofuran-3-yl)-acetic acid;6-methylbenzofuran-3-acetic acid;2-(6-methyl-1-benzofuran-3-yl)acetic acid;(6-METHYL-1-BENZOFURAN-3-YL)ACETIC ACID;MLS000108865;2-(6-Methylbenzofuran-3-yl)acetic acid;MFCD01850741;SMR000104815;Enamine_000523;Opera_ID_1880;Cambridge id 5934888;Oprea1_126955;SCHEMBL1103812;CHEMBL1490178;HMS1395H17;HMS2181B05;6-methylbenzo[b]furan-3-acetic acid;AC4237;AKOS000300913;2-(6-Methylbenzofuran-3-yl)aceticacid;SY045631;CS-0307745;FT-0678672;EN300-06203;A926681;(6-Methyl-1-benzofuran-3-yl)acetic acid, AldrichCPR;Z56776913;F2117-0009	190.062994	1.83048	missing	enammol	pluskal_enammol_5002_J20_id
FEHVWPPTUKNGON-UHFFFAOYSA-N	FEHVWPPTUKNGON	Cn1ncnc1CC(=O)O	Cn1ncnc1CC(=O)O	2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid	"2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid;1248789-39-0;AKOS011989915;EN300-150514;2-(1-methyl-1H-1,2,4-triazol-5-yl)aceticacid;sodium 2-(1-methyl-1H-1,2,4-triazol-5-yl)acetate;2137970-32-0;""sodium;2-(2-methyl-1,2,4-triazol-3-yl)acetate"";starbld0024075;EN300-1073274;Z2961843949"	141.053826	-0.6125099999999999	both	enammol	pluskal_enammol_5002_J20_id
HWCCVMGTQFWJSS-UHFFFAOYSA-N	HWCCVMGTQFWJSS	CC1Cc2c(O1)c(C(=O)O)ccc2	CC1Cc2c(O1)c(C(=O)O)ccc2	31457-03-1	31457-03-1;2-methyl-2,3-dihydrobenzofuran-7-carboxylic acid;2-methyl-2,3-dihydro-1-benzofuran-7-carboxylic acid;2,3-Dihydro-2-methyl-7-benzofurancarboxylic acid;BRN 0163414;NSC99135;3-Methyl-1,3-dihydroisobenzofuran-1-carboxylic acid;7-Benzofurancarboxylic acid, 2,3-dihydro-2-methyl-;NCIOpen2_002041;5-18-06-00391 (Beilstein Handbook Reference);SCHEMBL4829723;HWCCVMGTQFWJSS-UHFFFAOYSA-N;MFCD01659840;NSC 99135;NSC-99135;AKOS006372686;CS-0217711;EN300-83045;2-methyl-2,3-dihydrobenzofuran-7-carboxylicacid;Z1198723557;InChI=1/C10H10O3/c1-6-5-7-3-2-4-8(10(11)12)9(7)13-6/h2-4,6H,5H2,1H3,(H,11,12	178.062994	1.13637	positive	enammol	pluskal_enammol_5002_J20_id
NIAIRFWZVKUNIL-HTRCEHHLSA-N	NIAIRFWZVKUNIL	Cn1cc(C2OCCCC2C(=O)O)nn1	Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)nn1	2253638-46-7	2253638-46-7;(2R,3R)-2-(1-Methyltriazol-4-yl)oxane-3-carboxylic acid;EN300-6730627;rac-(2R,3R)-2-(1-methyl-1H-1,2,3-triazol-4-yl)oxane-3-carboxylic acid	211.095691	0.3126899999999998	both	enammol	pluskal_enammol_5002_J20_id
YBENHIXGENREIN-UHFFFAOYSA-N	YBENHIXGENREIN	O=C(O)c1coc(CC2CC2)n1	O=C(O)c1coc(CC2CC2)n1	2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylic acid	2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylic acid;1249719-58-1;AKOS011518028;EN300-140298;2-(cyclopropylmethyl)-1,3-oxazole-4-carboxylicacid	167.058243	1.21588	positive	enammol	pluskal_enammol_5002_J21_id
WEMDSNKKGGWRNS-UHFFFAOYSA-N	WEMDSNKKGGWRNS	O=C(O)C1(c2ccccc2O)CC1	O=C(O)C1(c2ccccc2O)CC1	1-(2-hydroxyphenyl)cyclopropane-1-carboxylic acid	1-(2-hydroxyphenyl)cyclopropane-1-carboxylic acid;1314713-02-4;SCHEMBL15108974;AKOS026742524;EN300-177102;1-(2-hydroxyphenyl)cyclopropane-1-carboxylicacid;F8888-0557;Z1258978565	178.062994	0.99128	negative	enammol	pluskal_enammol_5002_J21_id
PGKUSBLIDFWNGG-UHFFFAOYSA-N	PGKUSBLIDFWNGG	CC1CC1C(=O)N1CCCCC1C(=O)O	CC1CC1C(=O)N1CCCCC1C(=O)O	1-(2-methylcyclopropanecarbonyl)piperidine-2-carboxylic acid	1-(2-methylcyclopropanecarbonyl)piperidine-2-carboxylic acid;1032056-94-2;1-[(2-methylcyclopropyl)carbonyl]piperidine-2-carboxylic acid;DTXSID901179964;AKOS000129305;AKOS017272463;EN300-72296;Z85896035;1-(2-methylcyclopropanecarbonyl)piperidine-2-carboxylicacid;1-[(2-Methylcyclopropyl)carbonyl]-2-piperidinecarboxylic acid	211.120843	1.1081	both	enammol	pluskal_enammol_5002_J21_id
XYWJNTOURDMTPI-UHFFFAOYSA-N	XYWJNTOURDMTPI	O=C(O)CCc1nc2ccccc2[nH]1	O=C(O)CCc1nc2ccccc2[nH]1	Procodazole	"Procodazole;23249-97-0;2-Benzimidazolepropionic acid;3-(1H-Benzimidazol-2-yl)propanoic acid;Propazol;1H-Benzimidazole-2-propanoic acid;Procodazol;Estimulocel;Procodazole [INN];Propazole;3-(1H-benzo[d]imidazol-2-yl)propanoic acid;2-(2-Carboxyethyl)benzimidazole;NSC35790;NSC 35790;NSC-35790;3-(1H-Benzoimidazol-2-yl)-propionic acid;3-(1H-1,3-Benzodiazol-2-Yl)Propanoic Acid;SG5IU7FD3R;AL-1241;Propionic acid, 2-(2-benzimidazolyl)-;CHEMBL596009;DTXSID5045093;""Propazol;2-Benzimidazolepropionic acid"";NCGC00013414-03;DTXCID3025093;Procodazolum;Procodazol [INN-Spanish];Procodazolum [INN-Latin];CAS-23249-97-0;UNII-SG5IU7FD3R;beta-(2-Benzimidazole)propionic acid;beta-(2-Benzimidazolyl)propionic acid;BRN 0156920;4BX;Estimulocel (Salt/Mix);PROCODAZOLE [MI];NCIStruc1_000049;NCIStruc2_000216;PROCODAZOLE [MART.];Oprea1_461552;Oprea1_527552;PROCODAZOLE [WHO-DD];5-25-04-00311 (Beilstein Handbook Reference);SCHEMBL349966;2-benzimidazole propionic acid;2-benzimidazole-propionic acid;IFLab1_003962;1H-Benzimidazole-2-propanoicacid;CHEBI:134840;HMS1423E02;HMS3264A18;Pharmakon1600-01506175;2-BENZIMIDAZOLEPROPIONICACID;ALBB-016689;HY-B1056;NCI35790;2-Benzimidazolepropionic acid, 97%;Tox21_110025;BBL004542;BDBM50305668;CCG-36559;MFCD00041215;NCGC00013414;NSC760399;s4408;STK387005;AKOS000200796;Tox21_110025_1;CS-4578;NSC-760399;.beta.-(2-Benzimidazole)propionic acid;Propionic acid, 3-(2-benzimidazolyl)-;.beta.-(2-Benzimidazolyl)propionic acid;NCGC00013414-02;NCGC00013414-04;NCGC00096529-01;NCGC00096529-02;BP-13182;CS-10157;NCI60_003248;TS-02680;3-(1H-Benzimidazol-2-yl)propanoic acid #;3-(1H-benzo[d]imidazol-2-yl)propanoicacid;Et2-N-4,5,6,7-4HBzthiophene carboxylate;BB 0219682;FT-0688794;SW219817-1;EN300-13260;E78041;AB00442573-04;AB00442573_05;AB00442573_06;SR-01000944283;J-640101;J-800103;SR-01000944283-1;BRD-K54824716-001-01-6;Q27289198;Z57115077;F0852-0156"	190.074228	1.09697	both	enammol	pluskal_enammol_5002_J21_id
HBLZFANAJAJVRQ-UHFFFAOYSA-N	HBLZFANAJAJVRQ	Cc1nc2ccccc2c(C(=O)O)c1C	Cc1nc2ccccc2c(C(=O)O)c1C	2,3-dimethylquinoline-4-carboxylic acid	2,3-dimethylquinoline-4-carboxylic acid;7120-25-4;4-Quinolinecarboxylicacid, 2,3-dimethyl-;CHEMBL2335133;NSC159214;2,3-Dimethyl-4-quinolinecarboxylic acid;Oprea1_004796;SCHEMBL13957825;DTXSID00303583;BDBM50430808;MFCD01850824;STK472111;AKOS001010275;NSC-159214;NCGC00338203-01;CS-0317285;AB01121847-03;Z56832290;F3127-0220	201.078979	1.95729	positive	enammol	pluskal_enammol_5002_J21_id
OIAIWNVEXBQNRE-UHFFFAOYSA-N	OIAIWNVEXBQNRE	O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2	O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2	1189583-13-8	1189583-13-8;2-(3-(trifluoromethyl)-6,7-dihydropyrano[4,3-c]pyrazol-1(4H)-yl)acetic acid;2-[3-(trifluoromethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-1-yl]acetic acid;2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetic acid;SCHEMBL1008044;AKOS026720646;EN300-726356;F2198-0033;Z2935001216;[3-(trifluormethyl)-6,7-dihydropyrano[4,3-c]pyrazole-1(4H)-yl]acetic acid;[3-(trifluoromethyl)-6,7-dihydropyrano[4,3-c]pyrazole-1(4H)-yl]acetic acid	250.056527	0.8950700000000003	negative	enammol	pluskal_enammol_5002_J21_id
RSAMZHWOFXKAGI-UHFFFAOYSA-N	RSAMZHWOFXKAGI	CC(=O)N1CCN(C(=O)CCC(=O)O)CC1	CC(=O)N1CCN(C(=O)CCC(=O)O)CC1	4-(4-acetylpiperazin-1-yl)-4-oxobutanoic acid	4-(4-acetylpiperazin-1-yl)-4-oxobutanoic acid;389056-48-8;AQ-360/41714901;MLS000773827;SCHEMBL6499575;CHEMBL1906181;RSAMZHWOFXKAGI-UHFFFAOYSA-N;DTXSID201328625;MFCD03700407;AKOS000263321;SMR000364659;CS-0233416;EN300-13338;4-(4-acetylpiperazin-1-yl)-4-oxobutanoicacid;4-(4-acetyl-1-piperazinyl)-4-oxobutanoic acid;J-513449;Z55148616	228.111007	-0.4580999999999997	both	enammol	pluskal_enammol_5002_J21_id
KLIQDQLAROMEIO-UHFFFAOYSA-N	KLIQDQLAROMEIO	CCn1nncc1C(=O)O	CCn1nncc1C(=O)O	1-ETHYL-1H-1,2,3-TRIAZOLE-5-CARBOXYLIC ACID	1-ETHYL-1H-1,2,3-TRIAZOLE-5-CARBOXYLIC ACID;860751-24-2;3-ethyltriazole-4-carboxylic acid;AKOS006377126;AB76279;CS-0368892;EN300-225560;1-ETHYL-1H-1,2,3-TRIAZOLE-5-CARBOXYLICACID;Z1205496431	141.053826	-0.0585100000000001	both	enammol	pluskal_enammol_5002_J21_id
MYNNCUHGAIAQDS-UHFFFAOYSA-N	MYNNCUHGAIAQDS	Cn1nncc1CC(=O)O	Cn1nncc1CC(=O)O	2-(1-methyl-1H-1,2,3-triazol-5-yl)acetic acid	2-(1-methyl-1H-1,2,3-triazol-5-yl)acetic acid;1267127-29-6;2-(3-methyltriazol-4-yl)acetic acid;AKOS022445607;CS-0443658;EN300-204937;2-(1-methyl-1H-1,2,3-triazol-5-yl)aceticacid;Z1251355388	141.053826	-0.6125099999999999	both	enammol	pluskal_enammol_5002_J22_id
RQOKINGODIOQSN-UHFFFAOYSA-N	RQOKINGODIOQSN	N#CC1(C(=O)O)CCc2ccccc2C1	N#CC1(C(=O)O)CCc2ccccc2C1	2-cyano-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid	2-cyano-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;1432681-39-4;2-cyano-3,4-dihydro-1H-naphthalene-2-carboxylic acid;DTXSID001195874;AKOS017682378;EN300-125726;2-cyano-1,2,3,4-tetrahydronaphthalene-2-carboxylicacid;Z1310728699;2-Naphthalenecarboxylic acid, 2-cyano-1,2,3,4-tetrahydro-	201.078979	1.66046	negative	enammol	pluskal_enammol_5002_J22_id
DATJEUAWIDGGCK-UHFFFAOYSA-N	DATJEUAWIDGGCK	O=C(O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1	O=C(O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1	1-[(4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid	1-[(4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;926228-50-4;1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;1-(4-Fluorobenzyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;AKOS000125189;EN300-43292;AB00999790-01;Z363996736;1-[(4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylicacid	250.07537	1.33399	negative	enammol	pluskal_enammol_5002_J22_id
ORMKCJSFVWUDCN-UHFFFAOYSA-N	ORMKCJSFVWUDCN	O=C(O)C1CCOc2c1cccc2Cl	O=C(O)C1CCOc2c1cccc2Cl	8-Chlorochroman-4-carboxylic acid	8-Chlorochroman-4-carboxylic acid;1225602-83-4;SCHEMBL20480108;8-Chlorochroman-4-carboxylicacid;EN300-705845;8-chloro-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid	212.024022	1.77358	negative	enammol	pluskal_enammol_5002_J22_id
OKAXESAODCHISR-UHFFFAOYSA-N	OKAXESAODCHISR	O=C(O)c1cc2c(cc1)COCC2	O=C(O)c1cc2c(cc1)COCC2	3,4-dihydro-1H-2-benzopyran-6-carboxylic acid	3,4-dihydro-1H-2-benzopyran-6-carboxylic acid;933726-72-8;3,4-dihydro-1H-isochromene-6-carboxylic acid;SCHEMBL21818960;AKOS022910334;3,4-dihydro-1H-2-benzopyran-6-carboxylicacid;EN300-295304;Z1255506122	178.062994	1.29337	missing	enammol	pluskal_enammol_5002_J22_id
PAHCNWPMLGFQKJ-UHFFFAOYSA-N	PAHCNWPMLGFQKJ	Cc1nc2c(cc(C(=O)O)cc2)n1C	Cc1nc2c(cc(C(=O)O)cc2)n1C	6595-00-2	6595-00-2;1,2-Dimethyl-1H-benzo[d]imidazole-6-carboxylic acid;2,3-dimethylbenzimidazole-5-carboxylic acid;6-Benzimidazolecarboxylicacid,1,2-dimethyl-(7CI,8CI);1,2-DIMETHYL-1H-BENZIMIDAZOLE-6-CARBOXYLIC ACID;1,2-dimethyl-1H-1,3-benzodiazole-6-carboxylic acid;SCHEMBL18247596;DTXSID60663574;MFCD13562914;AKOS006332677;AS-49970;CS-0454591;EN300-188615;O10342;Z1201627357	190.074228	1.04208	positive	enammol	pluskal_enammol_5002_J22_id
AYTSCQOWGJBLDX-UHFFFAOYSA-N	AYTSCQOWGJBLDX	O=C(O)c1c(C2CC2)onc1-c1ccccc1	O=C(O)c1c(C2CC2)onc1-c1ccccc1	943130-42-5	943130-42-5;5-cyclopropyl-3-phenyl-1,2-oxazole-4-carboxylic acid;5-cyclopropyl-3-phenylisoxazole-4-carboxylic acid;5-Cyclopropyl-3-phenyl-isoxazole-4-carboxylic acid;SCHEMBL1930966;AYTSCQOWGJBLDX-UHFFFAOYSA-N;AKOS026706401;CS-0243555;EN300-265460;5-cyclopropyl-3-phenyl-1,2-oxazole-4-carboxylicacid;F1907-0533	229.073893	2.42776	both	enammol	pluskal_enammol_5002_J22_id
KEUKIIMPYLKESR-UHFFFAOYSA-N	KEUKIIMPYLKESR	Cc1cc(=O)[nH]c(C)c1C(=O)O	Cc1cc(=O)[nH]c(C)c1C(=O)O	24186-78-5	24186-78-5;2,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid;2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid;2,4-dimethyl-6-oxo-1H-pyridine-3-carboxylic Acid;SCHEMBL3958910;SCHEMBL22445800;4,6-dimethyl-5-carboxypyrid-2-one;MFCD16040307;AKOS002664643;AKOS010998559;BS-40442;CS-0264110;EN300-91903;Z854063490;2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxylicacid;2,4-Dimethyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid, AldrichCPR	167.058243	1.4257	both	enammol	pluskal_enammol_5002_J22_id
AZIHENSDOJJAIH-UHFFFAOYSA-N	AZIHENSDOJJAIH	O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1	O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1	2-(2,4-difluorophenoxy)pyridine-4-carboxylic acid	2-(2,4-difluorophenoxy)pyridine-4-carboxylic acid;1019364-36-3;C12H7F2NO3;AKOS000206231;EN300-185662;2-(2,4-difluorophenoxy)pyridine-4-carboxylicacid;Z285805636	251.0394	1.87077	both	enammol	pluskal_enammol_5002_K3_id
VWANLQRSTXOHJR-UHFFFAOYSA-N	VWANLQRSTXOHJR	Cc1noc(C2CC2)c1C(=O)O	Cc1noc(C2CC2)c1C(=O)O	5-cyclopropyl-3-methyl-1,2-oxazole-4-carboxylic acid	5-cyclopropyl-3-methyl-1,2-oxazole-4-carboxylic acid;1082329-71-2;SCHEMBL18984612;AKOS006318855;EN300-132015;5-Cyclopropyl-3-methyl-4-isoxazolecarboxylic acid;5-cyclopropyl-3-methyl-1,2-oxazole-4-carboxylicacid;Z1198337376	167.058243	1.39449	negative	enammol	pluskal_enammol_5002_K3_id
WXKJDHVLAACWPF-UHFFFAOYSA-N	WXKJDHVLAACWPF	Cc1nn2c(C)cccc2c1C(=O)O	Cc1nn2c(C)cccc2c1C(=O)O	2,7-dimethylpyrazolo[1,5-a]pyridine-3-carboxylic acid	2,7-dimethylpyrazolo[1,5-a]pyridine-3-carboxylic acid;143803-85-4;Pyrazolo[1,5-a]pyridine-3-carboxylic acid, 2,7-dimethyl-;SCHEMBL7300327;WXKJDHVLAACWPF-UHFFFAOYSA-N;CS-0091888;D75256;Z1255437380	190.074228	1.271	positive	enammol	pluskal_enammol_5002_K3_id
FEUUHWYUKDPCKU-UHFFFAOYSA-N	FEUUHWYUKDPCKU	CCn1ncc(C(=O)O)n1	CCn1ncc(C(=O)O)n1	2-ethyl-2H-1,2,3-triazole-4-carboxylic acid	2-ethyl-2H-1,2,3-triazole-4-carboxylic acid;1372713-62-6;2-ethyltriazole-4-carboxylic acid;SCHEMBL23864060;AKOS023876326;2-ethyl-2H-1,2,3-triazole-4-carboxylicacid;EN300-215465;Z2106759257	141.053826	-0.0585100000000001	missing	enammol	pluskal_enammol_5002_K3_id
VUANULXCHKBPDD-UHFFFAOYSA-N	VUANULXCHKBPDD	O=C(O)c1ccc(OC2CC2)cc1	O=C(O)c1ccc(OC2CC2)cc1	4-CYCLOPROPOXYBENZOIC ACID	4-CYCLOPROPOXYBENZOIC ACID;62577-90-6;4-cyclopropyloxybenzoic acid;4-Cyclopropoxy-benzoic acid;4-(Cyclopropyloxy)benzoic acid;4 -cyclopropyloxybenzoic acid;4-(Cyclopropoxy)benzoic acid;SCHEMBL1977190;4-CYCLOPROPOXYBENZOICACID;4-(Cyclopropyloxy)-benzoic Acid;DTXSID00614126;VUANULXCHKBPDD-UHFFFAOYSA-N;ZB1110;AKOS023798242;MB29027;AS-83145;CS-0454356;E85736;EN300-174483;Z1255358859	178.062994	1.40888	missing	enammol	pluskal_enammol_5002_K3_id
GBMVAUNCJGWEQJ-UHFFFAOYSA-N	GBMVAUNCJGWEQJ	O=C(O)CCc1cncc2ccccc12	O=C(O)CCc1cncc2ccccc12	3-(isoquinolin-4-yl)propanoic acid	3-(isoquinolin-4-yl)propanoic acid;819066-35-8;3-isoquinolin-4-ylpropanoic acid;SCHEMBL2849208;GBMVAUNCJGWEQJ-UHFFFAOYSA-N;3-(isoquinolin-4-yl)propanoicacid;3-isoquinolin-4-yl-propionic acid;3-(4-Isoquinolinyl)propanoic acid;AKOS015151576;CS-0233967;EN300-137433;Z1272682681	201.078979	1.76887	positive	enammol	pluskal_enammol_5002_K3_id
UTLYAMDODADLNQ-UHFFFAOYSA-N	UTLYAMDODADLNQ	O=C(O)C1COc2c(cc(Cl)cc2)C1	O=C(O)C1COc2c(cc(Cl)cc2)C1	164265-01-4	164265-01-4;6-CHLORO-CHROMAN-3-CARBOXYLIC ACID;6-chlorochromane-3-carboxylic acid;6-CHLOROCHROMAN-3-CARBOXYLIC ACID;6-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid;6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;6-Chlorochroman-3-carboxylicacid;SCHEMBL537418;DTXSID70585339;UTLYAMDODADLNQ-UHFFFAOYSA-N;MFCD04114612;AKOS005218006;AB18680;AB56519;AB56536;AS-42612;CS-0342067;FT-0742629;EN300-14886;6-chloro-chroman-3-carboxylic acid, AldrichCPR;(3R)-6-CHLOROCHROMANE-3-CARBOXYLIC ACID;(3S)-6-CHLOROCHROMANE-3-CARBOXYLIC ACID;A810547;J-010125;Z108565168;2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 6-CHLORO-3,4-DIHYDRO-	212.024022	1.4585800000000002	negative	enammol	pluskal_enammol_5002_K3_id
CLPDVEYWHGIWGY-UHFFFAOYSA-N	CLPDVEYWHGIWGY	Cc1c(Oc2ccc(C(=O)O)cc2)nccc1	Cc1c(Oc2ccc(C(=O)O)cc2)nccc1	1456356-59-4	1456356-59-4;4-((3-Methylpyridin-2-yl)oxy)benzoic acid;4-[(3-methylpyridin-2-yl)oxy]benzoic acid;4-(3-methylpyridin-2-yl)oxybenzoic acid;starbld0010101;AKOS011538273;EN300-344491;Z968908538	229.073893	1.84628	positive	enammol	pluskal_enammol_5002_K3_id
PBXJDATXARPDPW-UHFFFAOYSA-N	PBXJDATXARPDPW	O=C(O)CCc1nc2ccccc2cc1	O=C(O)CCc1nc2ccccc2cc1	2-quinolinepropanoic acid	2-quinolinepropanoic acid;39111-94-9;3-quinolin-2-ylpropanoic acid;3-(quinolin-2-yl)propanoic acid;CHEMBL4218506;2-Quinolinepropionic acid;quinolinepropanoic acid;SCHEMBL547194;3-(quinolin-2-yl)propanoicacid;DTXSID80295033;HMS1781B16;NSC99366;3-QUINOLIN-2-YLPROPANOICACID;BDBM50455899;MFCD06655354;NSC-99366;AKOS008987597;SB71007;BS-13993;3-quinolin-2-ylpropanoic acid, AldrichCPR;CS-0006585;EN300-12576;EYY	201.078979	1.7688700000000002	positive	enammol	pluskal_enammol_5002_K4_id
WJXDFYJPIUSOMT-UHFFFAOYSA-N	WJXDFYJPIUSOMT	Cc1c(-c2ccccc2)cc(C(=O)O)c(=O)[nH]1	Cc1c(-c2ccccc2)cc(C(=O)O)c(=O)[nH]1	10176-79-1	10176-79-1;6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid;2-Hydroxy-6-methyl-5-phenylnicotinic acid;6-METHYL-2-OXO-5-PHENYL-1H-PYRIDINE-3-CARBOXYLIC ACID;SCHEMBL7276070;AKOS015831376;2-Hydroxy-6-methyl-5-phenylnicotinicacid;CS-0229829;EN300-101219;Z1079111160	229.073893	2.45897	both	enammol	pluskal_enammol_5002_K4_id
VWYOZQWRYINSBP-UHFFFAOYSA-N	VWYOZQWRYINSBP	O=C(O)C1(c2cccs2)CCOCC1	O=C(O)C1(c2cccs2)CCOCC1	880166-18-7	880166-18-7;4-(thiophen-2-yl)oxane-4-carboxylic acid;4-(Thiophen-2-yl)tetrahydro-2H-pyran-4-carboxylic acid;2H-Pyran-4-carboxylicacid, tetrahydro-4-(2-thienyl)-;4-thien-2-yltetrahydropyran-4-carboxylic acid;4-thiophen-2-yloxane-4-carboxylic acid;4-Thien-2-yltetrahydro-2H-pyran-4-carboxylic acid;4-(Thien-2-yl)tetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL2983992;DTXSID20597760;VWYOZQWRYINSBP-UHFFFAOYSA-N;CS-B1380;MFCD09817516;AKOS011792430;TS-03025;4-(Thiophen-2-yl)oxan-4-carboxylic acid;FT-0708909;4-(2-Thienyl)tetrahydropyran-4-carboxylic acid;C13216;EN300-697491;4-(Thien-2-yl)tetrahydropyran-4-carboxylic acid;A856038;4-Thien-2-yltetrahydro-2H-pyran-4-carboxylicacid97%;4-(Thiophen-2-yl)tetrahydro-2H-pyran-4-carboxylicacid;Z992250126;4-(Thien-2-yl)tetrahydro-2H-pyran-4-carboxylic acid 97%	212.050715	1.82619	negative	enammol	pluskal_enammol_5002_K4_id
YEOZQWRDUXNFTF-UHFFFAOYSA-N	YEOZQWRDUXNFTF	Cc1nc2c(ccc(C(=O)O)c2)n1C	Cc1nc2c(ccc(C(=O)O)c2)n1C	90915-18-7	90915-18-7;1,2-Dimethyl-1H-benzoimidazole-5-carboxylic acid;1,2-Dimethyl-1H-benzo[d]imidazole-5-carboxylic acid;1,2-Dimethylbenzodiazole-5-carboxylic acid;1,2-dimethylbenzimidazole-5-carboxylic acid;1,2-dimethyl-1H-1,3-benzodiazole-5-carboxylic acid;1,2-dimethyl-1h-benzimidazole-5-carboxylic acid;SCHEMBL554569;DTXSID90357136;YEOZQWRDUXNFTF-UHFFFAOYSA-N;HMS1680J02;MFCD01240945;AKOS000732730;CS-W004218;CS-17315;BB 0216368;FT-0677081;EN300-304866;F14527;1h-benzimidazole-5-carboxylic acid,1,2-dimethyl-;1,2-Dimethyl-1H-benzo[d]imidazole-5-carboxylicacid;1,2-Dimethyl-1H-benzimidazole-5-carboxylic acid, AldrichCPR	190.074228	1.04208	positive	enammol	pluskal_enammol_5002_K4_id
SSMCNUGKNFSYFI-ZCFIWIBFSA-N	SSMCNUGKNFSYFI	CC(NC(=O)c1cc2c(ccc(F)c2)o1)C(=O)O	C[C@@H](NC(=O)c1cc2c(ccc(F)c2)o1)C(=O)O	AKOS030706257	AKOS030706257;Z1445393239;(2R)-2-[(5-fluoro-1-benzofuran-2-yl)formamido]propanoic acid	251.059386	1.29167	both	enammol	pluskal_enammol_5002_K4_id
WSBNGLBDNJHESB-UHFFFAOYSA-N	WSBNGLBDNJHESB	Cc1nnc2CC(C(=O)O)Cn12	Cc1nnc2CC(C(=O)O)Cn12	3-Methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylic acid	"3-Methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylic acid;1555329-65-1;starbld0030193;EN300-6205424;3-methyl-5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylic acid;3-methyl-5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylic acid hydrochloride;2253629-84-2;""3-Methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylic acid;hydrochloride"";EN300-6729747;Z3446469137"	167.069477	-0.266	both	enammol	pluskal_enammol_5002_K4_id
CFBLNTQBHDORPA-UHFFFAOYSA-N	CFBLNTQBHDORPA	Cc1cc2c(OCC2)c(C(=O)O)c1	Cc1cc2c(OCC2)c(C(=O)O)c1	35700-51-7	35700-51-7;5-METHYL-2,3-DIHYDRO-1-BENZOFURAN-7-CARBOXYLIC ACID;5-methyl-2,3-dihydro-benzofuran-7-carboxylic acid;2,3-dihydro-5-methyl-7-Benzofurancarboxylic acid;SCHEMBL7264853;CFBLNTQBHDORPA-UHFFFAOYSA-N;CS-0451613;EN300-4251756;5-Methyl-2,3-dihydrobenzofuran-7-carboxylic acid;5-methyl-2,3-dihydrobenzo[b]furan-7-carboxylic acid;7-Benzofurancarboxylic acid, 2,3-dihydro-5- methyl-;Z1255392837	178.062994	1.00158	positive	enammol	pluskal_enammol_5002_K4_id
BRHVWYOCJKRZBG-UHFFFAOYSA-N	BRHVWYOCJKRZBG	O=C(O)c1ncc(F)cn1	O=C(O)c1ncc(F)cn1	5-Fluoropyrimidine-2-carboxylic acid	5-Fluoropyrimidine-2-carboxylic acid;1196151-51-5;2-Pyrimidinecarboxylic acid, 5-fluoro-;5-FluoropyriMidin-2-carboxylic acid;5-fluoro-2-Pyrimidinecarboxylic acid;MFCD13189599;SCHEMBL10328694;DTXSID50735178;5-Fluoropyrimidine-2-carboxylicacid;AMY33928;AKOS015995480;PB31127;DS-16476;SY097837;CS-0050474;EN300-149296;A892522;F2147-5291;Z1255362185	142.017856	0.2591899999999998	missing	enammol	pluskal_enammol_5002_K4_id
RBLAPOMCQIFXCT-UHFFFAOYSA-N	RBLAPOMCQIFXCT	O=C(O)C1CCN(c2nccs2)CC1	O=C(O)C1CCN(c2nccs2)CC1	1-(1,3-thiazol-2-yl)piperidine-4-carboxylic Acid	1-(1,3-thiazol-2-yl)piperidine-4-carboxylic Acid;1-(thiazol-2-yl)piperidine-4-carboxylic acid;874623-60-6;1-(thiazol-2-yl)piperidine-4-carboxylicacid;SCHEMBL1994252;HMS1733K16;AKOS000200799;AT32151;CS-0235239;EN300-15433;1-(1,3-Thiazol-2-yl)-4-piperidinecarboxylic acid	212.061949	1.0634899999999998	positive	enammol	pluskal_enammol_5002_K5_id
LPCRMEXGDMZEMF-UHFFFAOYSA-N	LPCRMEXGDMZEMF	CC1=C(C(=O)O)CCCO1	CC1=C(C(=O)O)CCCO1	5399-21-3	5399-21-3;6-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid;3,4-Dihydro-6-methyl-2H-pyran-5-carboxylic acid;2-methyl-5,6-dihydro-4H-pyran-3-carboxylic acid;WCG4CSF35J;NSC-1134;2-METHYL-5,6-DIHYDRO-4H-PYRAN-3-CARBOXYLICACID;NSC1134;EINECS 226-433-7;UNII-WCG4CSF35J;SCHEMBL3657939;DTXSID10202295;NSC 1134;MFCD00179417;AKOS006221017;PS-11851;CS-0308394;FT-0769916;EN300-118537;H11485;2H-Pyran-5-carboxylic acid, 3,4-dihydro-6-methyl-;F8880-3281;Z1205494283	142.062994	1.1554	missing	enammol	pluskal_enammol_5002_K5_id
BBIGABBCGWJQPP-UHFFFAOYSA-N	BBIGABBCGWJQPP	O=C(O)Cc1nc(C2CC2)n[nH]1	O=C(O)Cc1nc(C2CC2)n[nH]1	AKOS010604152	"AKOS010604152;EN300-703064;2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)acetic acid;1249075-68-0;sodium 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)acetate;2126178-24-1;""sodium;2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)acetate"";EN300-657211;Sodium2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)acetate"	167.069477	0.1997799999999999	positive	enammol	pluskal_enammol_5002_K5_id
WHDLPRXNUHRDFX-UHFFFAOYSA-N	WHDLPRXNUHRDFX	Cc1cc2c(cc1)ncn2CC(=O)O	Cc1cc2c(cc1)ncn2CC(=O)O	2-(6-methyl-1H-1,3-benzodiazol-1-yl)acetic acid	"2-(6-methyl-1H-1,3-benzodiazol-1-yl)acetic acid;1378842-50-2;SCHEMBL14295057;AKOS024204812;EN300-189634;2-(6-methyl-1H-1,3-benzodiazol-1-yl)acetic acid hydrochloride;1795495-25-8;""2-(6-methylbenzimidazol-1-yl)acetic acid;hydrochloride"";AKOS026436617;EN300-185764;Z1945984220"	190.074228	0.94619	both	enammol	pluskal_enammol_5002_K5_id
FURFVKMNVNSHFC-UHFFFAOYSA-N	FURFVKMNVNSHFC	O=C(O)CCc1cc2ncccc2cc1	O=C(O)CCc1cc2ncccc2cc1	3-(quinolin-7-yl)propanoic acid	3-(quinolin-7-yl)propanoic acid;1368259-20-4;3-quinolin-7-ylpropanoic acid;3-(quinolin-7-yl)propanoicacid;AKOS019796091;EN300-1138162	201.078979	1.7688700000000002	positive	enammol	pluskal_enammol_5002_K5_id
HMCRNOYPLJBCDV-UHFFFAOYSA-N	HMCRNOYPLJBCDV	O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1	O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1	AKOS014790825	AKOS014790825;Z1263582862;1-{4H,5H,6H-cyclopenta[b]thiophene-2-amido}cyclopropane-1-carboxylic acid	251.061614	1.4196699999999998	both	enammol	pluskal_enammol_5002_K5_id
OKHTXDLPXCPMNK-UHFFFAOYSA-N	OKHTXDLPXCPMNK	O=C(O)c1nn(-c2ccccc2)c(C2CC2)n1	O=C(O)c1nn(-c2ccccc2)c(C2CC2)n1	5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid	5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid;1155462-84-2;5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylic acid;MFCD12106556;AKOS009845874;CCG-320270;SY183604;EN300-65051;Z445140610;5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylicacid	229.085127	1.54347	positive	enammol	pluskal_enammol_5002_K5_id
QBQLBBVEKRXFGH-UHFFFAOYSA-N	QBQLBBVEKRXFGH	O=C(O)C1CCc2c1c(O)ccc2	O=C(O)C1CCc2c1c(O)ccc2	1369510-57-5	1369510-57-5;7-Hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;7-hydroxy-2,3-dihydro-1H-indene-1-carboxylicacid;7-?hydroxy-?2,?3-?dihydro-?1H-?indene-?1-? carboxylic acid;AKOS023571058;EN300-221824;Z1486018098	178.062994	0.93477	negative	enammol	pluskal_enammol_5002_K5_id
BZIXVZCPWVTUKP-UHFFFAOYSA-N	BZIXVZCPWVTUKP	CC1(c2cc(F)c(F)cc2)CC1C(=O)O	CC1(c2cc(F)c(F)cc2)CC1C(=O)O	2-(3,4-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid	2-(3,4-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid;1267009-28-8;AKOS011674822;CS-0233855;EN300-136600;Z979743370;2-(3,4-difluorophenyl)-2-methylcyclopropane-1-carboxylicacid	212.064886	2.2722899999999995	negative	enammol	pluskal_enammol_5002_K6_id
KGASOPILNXWTPW-UHFFFAOYSA-N	KGASOPILNXWTPW	CCn1cc(-c2ccccc2)c(C(=O)O)c1C	CCn1cc(-c2ccccc2)c(C(=O)O)c1C	1-Ethyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid	1-Ethyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid;293326-22-4;1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid;Oprea1_103627;F3255-0137;CHEMBL3415525;HMS1702K02;BBL000687;MFCD00445989;STK367344;AKOS000270447;CCG-355730;SB62612;VS-00667;BB 0218157;CS-0222418;VU0607401-1;EN300-111079;1-ethyl-2-methyl-4-phenyl-pyrrole-3-carboxylic acid;1-Ethyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylicacid;Z1431402405	229.110279	2.6921800000000005	positive	enammol	pluskal_enammol_5002_K6_id
CDOGZBFETITWAZ-UHFFFAOYSA-N	CDOGZBFETITWAZ	Cc1cc2c(cc1)n(CC(=O)O)cn2	Cc1cc2c(cc1)n(CC(=O)O)cn2	2-(5-methyl-1H-1,3-benzodiazol-1-yl)acetic acid	"2-(5-methyl-1H-1,3-benzodiazol-1-yl)acetic acid;1379173-13-3;SCHEMBL14564402;AKOS024204813;EN300-187141;2-(5-methyl-1H-1,3-benzodiazol-1-yl)acetic acid hydrochloride;1803566-70-2;""2-(5-Methylbenzimidazol-1-yl)acetic acid;hydrochloride"";AKOS026744576;EN300-189540"	190.074228	0.94619	both	enammol	pluskal_enammol_5002_K6_id
HXUKLEOOKNOIJM-UHFFFAOYSA-N	HXUKLEOOKNOIJM	CC(C(=O)O)C1CCCC1	CC(C(=O)O)C1CCCC1	2-cyclopentylpropanoic acid	2-cyclopentylpropanoic acid;7028-22-0;2-cyclopentylpropanoicacid;SCHEMBL9307;MFCD08704263;AKOS011927346;AT29349;NS-01096;CS-0137663;EN300-100726;Z993955140	142.09938	1.8973	missing	enammol	pluskal_enammol_5002_K6_id
YIEWEOJZOIDGLZ-UHFFFAOYSA-N	YIEWEOJZOIDGLZ	O=C(O)c1nc2c(cc1)NCCC2	O=C(O)c1nc2c(cc1)NCCC2	5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylic acid	"5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylic acid;1219022-86-2;SCHEMBL19864574;DTXSID601208821;AKOS000276536;CS-0271501;EN300-235201;5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylicacid;F1957-0101;5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylic acid hydrochloride;1909312-57-7;""5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylic acid;hydrochloride"";AT30336;EN300-267343;Z2467399294;5,6,7,8-TETRAHYDRO-1,5-NAPHTHYRIDINE-2-CARBOXYLIC ACID HCL;5,6,7,8-tetrahydro-1,5-naphthyridine-2-carboxylicacidhydrochloride"	178.074228	0.6478699999999997	positive	enammol	pluskal_enammol_5002_K6_id
WBQXOUISLXTTBD-UHFFFAOYSA-N	WBQXOUISLXTTBD	CC(=O)NC(C(=O)O)C1CCOCC1	CC(=O)NC(C(=O)O)C1CCOCC1	1219171-26-2	1219171-26-2;N-Acetyl-4'-tetrahydropyranylglycine;2-Acetamido-2-(tetrahydro-2H-pyran-4-yl)acetic acid;2-acetamido-2-(oxan-4-yl)acetic acid;2-Acetamido-2-(tetrahydro-2H-pyran-4-yl)aceticacid;MFCD09878738;AKOS013012996;CS-0172007;EN300-158292;Acetylamino-(tetrahydro-pyran-4-yl)-acetic acid;A910041;2H-Pyran-4-acetic acid, alpha-(acetylamino)tetrahydro-;F8888-2371;Z1147230594	201.100108	0.0022999999999997	both	enammol	pluskal_enammol_5002_K6_id
ZTSUEPOETOGLKG-UHFFFAOYSA-N	ZTSUEPOETOGLKG	O=C(O)C1CCCc2ncnn21	O=C(O)C1CCCc2ncnn21	1369276-96-9	"1369276-96-9;EN300-1387205;5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid;5,6,7,8-TETRAHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIDINE-5-CARBOXYLIC ACID;5,6,7,8-TETRAHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIDINE-5-CARBOXYLICACID;5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid hydrochloride;2155855-81-3;5,6,7,8-Tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid hydrochloride;""5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid;hydrochloride"";EN300-1273016;Z3018408270"	167.069477	0.1853899999999999	both	enammol	pluskal_enammol_5002_K6_id
ZBEISAJKJUEVSS-UHFFFAOYSA-N	ZBEISAJKJUEVSS	O=C(O)C1CCCN(C(=O)c2ccccc2F)C1	O=C(O)C1CCCN(C(=O)c2ccccc2F)C1	AKOS000127596	AKOS000127596;AKOS017272280;Z85894378;1-(2-fluorobenzoyl)piperidine-3-carboxylic acid	251.095772	1.7077900000000004	both	enammol	pluskal_enammol_5002_K6_id
GXBYZAXJUHSWEW-UHFFFAOYSA-N	GXBYZAXJUHSWEW	O=C(O)CC1CCCC(C(F)(F)F)O1	O=C(O)CC1CCCC(C(F)(F)F)O1	2-[6-(trifluoromethyl)oxan-2-yl]acetic acid	2-[6-(trifluoromethyl)oxan-2-yl]acetic acid;2137646-12-7;2-(6-(Trifluoromethyl)tetrahydro-2H-pyran-2-yl)acetic acid;EN300-702812	212.066029	1.9611	missing	enammol	pluskal_enammol_5002_K7_id
AZZZVAUBRCDMFI-UHFFFAOYSA-N	AZZZVAUBRCDMFI	O=C(O)CC1CCCc2c1[nH]c1ccccc21	O=C(O)CC1CCCc2c1[nH]c1ccccc21	2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid	2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid;10523-60-1;SCHEMBL832934;CHEMBL3276651;EN300-180679;2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)aceticacid;Z1861002818	229.110279	2.524660000000001	both	enammol	pluskal_enammol_5002_K7_id
QXXQAXVEVDNYLN-UHFFFAOYSA-N	QXXQAXVEVDNYLN	CCC(C)n1cc(Cl)c(C(=O)O)n1	CCC(C)n1cc(Cl)c(C(=O)O)n1	1006451-29-1	1006451-29-1;1-(sec-Butyl)-4-chloro-1H-pyrazole-3-carboxylic acid;1-(butan-2-yl)-4-chloro-1H-pyrazole-3-carboxylic acid;1-SEC-BUTYL-4-CHLORO-1H-PYRAZOLE-3-CARBOXYLIC ACID;1-butan-2-yl-4-chloropyrazole-3-carboxylic acid;BBL040981;MFCD06805224;STL414491;AKOS000308828;EN300-92376;1-(sec-Butyl)-4-chloro-1H-pyrazole-3-carboxylicacid;Z1263738206	202.050905	2.15099	positive	enammol	pluskal_enammol_5002_K7_id
FNWQSLWLHZDZQT-UHFFFAOYSA-N	FNWQSLWLHZDZQT	O=C(O)C1CCCn2ncnc12	O=C(O)C1CCCn2ncnc12	1367793-09-6	"1367793-09-6;5H,6H,7H,8H-[1,2,4]Triazolo[1,5-a]pyridine-8-carboxylic acid;EN300-339088;5H,6H,7H,8H-[1,2,4]Triazolo[1,5-a]pyridine-8-carboxylicacid;sodium 5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;2089277-38-1;""sodium;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate"";EN300-373920;Z2768592435;sodium5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate"	167.069477	0.1853900000000001	positive	enammol	pluskal_enammol_5002_K7_id
UVVSYZKSGZJKNJ-UHFFFAOYSA-N	UVVSYZKSGZJKNJ	Cc1nc2c(C(=O)O)ccn2c(C)c1	Cc1nc2c(C(=O)O)ccn2c(C)c1	2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid	2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid;1919049-95-8;SCHEMBL17729345;AKOS034129148;AS-69741;CS-0449005;W16144;EN300-1081263;2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylicacid;Z2968142512	190.074228	1.271	positive	enammol	pluskal_enammol_5002_K7_id
RVLHLMFNCSEIHG-UHFFFAOYSA-N	RVLHLMFNCSEIHG	O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1	O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1	1-(4-fluorobenzoyl)piperidine-3-carboxylic Acid	1-(4-fluorobenzoyl)piperidine-3-carboxylic Acid;436093-16-2;1-[(4-fluorophenyl)carbonyl]piperidine-3-carboxylic acid;Oprea1_130932;Oprea1_409442;1-(4-Fluoro-benzoyl)-piperidine-3-carboxylic acid;SCHEMBL191835;RVLHLMFNCSEIHG-UHFFFAOYSA-N;HMS1776G11;BJB88287;BBL022674;MFCD03278694;STL261784;AKOS000264234;AKOS017259326;VS-07249;EN300-23985;1-(4-fluorobenzoyl)piperidine-3-carboxylicAcid;1-(4-Fluoro-benzoyl)-piperidine-3-carboxylicacid;Z85893780	251.095772	1.70779	both	enammol	pluskal_enammol_5002_K7_id
VRUGPSWWDUJJGH-UHFFFAOYSA-N	VRUGPSWWDUJJGH	O=C(O)C(F)(F)c1nccs1	O=C(O)C(F)(F)c1nccs1	2,2-difluoro-2-(1,3-thiazol-2-yl)acetic acid	2,2-difluoro-2-(1,3-thiazol-2-yl)acetic acid;1803570-24-2;AKOS026742393;AT14905;EN300-178903;2,2-difluoro-2-(1,3-thiazol-2-yl)aceticacid;2,2-DIFLUORO-2-(THIAZOL-2-YL)ACETIC ACID;Z1838104615	178.985256	1.26479	negative	enammol	pluskal_enammol_5002_K7_id
YXTMFYBABGJSBY-UHFFFAOYSA-N	YXTMFYBABGJSBY	O=C(O)Cc1nccs1	O=C(O)Cc1nccs1	188937-16-8	"188937-16-8;2-Thiazoleacetic acid;THIAZOL-2-YL-ACETIC ACID;2-Thiazole acetic acid;2-(2-Thiazolyl)acetic Acid;2-(1,3-THIAZOL-2-YL)ACETIC ACID;2-(THIAZOL-2-YL)ACETIC ACID;2-Thiazoleacetic  acid;MFCD02094168;1,3-thiazol-2-ylacetic acid;2-(2-Thiazolyl)aceticAcid;Thiazolessigsaure;SCHEMBL3428398;YXTMFYBABGJSBY-UHFFFAOYSA-N;AKOS009866908;Thiazol-2-yl-acetic acid, AldrichCPR;CS-W002885;PB23269;AS-30777;SY025481;FT-0715617;EN300-144940;A880487;J-510337;sodium 2-(1,3-thiazol-2-yl)acetate;1427380-03-7;""sodium;2-(1,3-thiazol-2-yl)acetate"";SCHEMBL23581667;CHC38003;sodium2-(1,3-thiazol-2-yl)acetate;AKOS026741606;EN300-99783;Z2472857693"	143.004099	0.71549	positive	enammol	pluskal_enammol_5002_K7_id
DAMXGMGAXXOOTI-UHFFFAOYSA-N	DAMXGMGAXXOOTI	Cc1nn(CCC(=O)O)c(C)c1Cl	Cc1nn(CCC(=O)O)c(C)c1Cl	890597-34-9	890597-34-9;3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-propionic acid;3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid;3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoic acid;MFCD03419665;F1986-0003;DTXSID10390186;BBL029987;STK298907;AKOS000270496;VS-09546;BB 0219229;EN300-83584;VU0494614-1;3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)propanoic acid;3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoicacid	202.050905	1.51862	both	enammol	pluskal_enammol_5002_K8_id
MOJQKAMWTWSZTP-UHFFFAOYSA-N	MOJQKAMWTWSZTP	Cc1cc(C(=O)NC2(C(=O)O)CCC2)cc(F)c1	Cc1cc(C(=O)NC2(C(=O)O)CCC2)cc(F)c1	AKOS033458400	AKOS033458400;Z1603620656;1-(3-fluoro-5-methylbenzamido)cyclobutane-1-carboxylic acid	251.095772	1.7617999999999996	both	enammol	pluskal_enammol_5002_K8_id
KZWWOXJDSDVIDQ-UHFFFAOYSA-N	KZWWOXJDSDVIDQ	O=C(O)COc1nocc1	O=C(O)COc1nocc1	2-(1,2-oxazol-3-yloxy)acetic acid	"2-(1,2-oxazol-3-yloxy)acetic acid;56674-47-6;2-(Isoxazol-3-yloxy)acetic acid;3-isoxazolyloxyacetic acid;SCHEMBL8846732;KZWWOXJDSDVIDQ-UHFFFAOYSA-N;AKOS006384734;AT19591;EN300-207704;potassium 2-(1,2-oxazol-3-yloxy)acetate;1803599-40-7;""potassium;2-(1,2-oxazol-3-yloxy)acetate"";C5H4KNO4;SCHEMBL22396911;AT21059;potassium2-(1,2-oxazol-3-yloxy)acetate;POTASSIUM 2-(ISOXAZOL-3-YLOXY)ACETATE;EN300-207363"	143.021858	-0.3244100000000001	missing	enammol	pluskal_enammol_5002_K8_id
JMLRZDXOJMFVPB-UHFFFAOYSA-N	JMLRZDXOJMFVPB	O=C(O)CC1CCCc2ccccc21	O=C(O)CC1CCCc2ccccc21	63328-17-6	63328-17-6;2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid;MFCD11172886;(1,2,3,4-Tetrahydro-naphthalen-1-yl)-acetic acid;SCHEMBL3590904;JMLRZDXOJMFVPB-UHFFFAOYSA-N;DTXSID801263116;AKOS008113632;SY129353;CS-0163719;1,2,3,4-Tetrahydro-1-naphthaleneacetic acid;1,2,3,4-Tetrahydronaphthalene-1-acetic Acid;EN300-72711;1,2,3,4-Tetrahydro-1-naphthalenylacetic acid;1,2,3,4-tetrahydronaphthalen-1-ylacetic acid;F53118;(1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid;(1,2,3,4-tetrahydronaphthalen-1-yl)-acetic acid;2-(1,2,3,4-tetrahydronaphthalen-1-yl)aceticacid;Z352783024	190.09938	2.4717800000000008	missing	enammol	pluskal_enammol_5002_K8_id
NIDLOHKMRFEPHX-UHFFFAOYSA-N	NIDLOHKMRFEPHX	O=C(O)c1cn(C2CCS(=O)(=O)C2)nc1	O=C(O)c1cn(C2CCS(=O)(=O)C2)nc1	1134714-88-7	1134714-88-7;1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid;1-(1,1-Dioxidotetrahydrothiophen-3-yl)-1H-pyrazole-4-carboxylic acid;AKOS000168022;AKOS016041512;EN300-4998900;1-(1,1-dioxo-1lambda6-thiolan-3-yl)-1H-pyrazole-4-carboxylic acid	230.036128	-0.1138099999999999	negative	enammol	pluskal_enammol_5002_K8_id
UXBFRQSMINJNGA-UHFFFAOYSA-N	UXBFRQSMINJNGA	O=C(O)c1c2ccsc2cnc1	O=C(O)c1c2ccsc2cnc1	thieno[2,3-c]pyridine-4-carboxylic acid	thieno[2,3-c]pyridine-4-carboxylic acid;1554074-84-8;SCHEMBL10857605;AKOS023769563;thieno[2,3-c]pyridine-4-carboxylicacid;EN300-309564;Z1862025642	179.004099	1.51137	both	enammol	pluskal_enammol_5002_K8_id
VBXWAUGEXGPJRB-UHFFFAOYSA-N	VBXWAUGEXGPJRB	Cc1cc(NCC(=O)O)ncn1	Cc1cc(NCC(=O)O)ncn1	2-[(6-methylpyrimidin-4-yl)amino]acetic Acid	2-[(6-methylpyrimidin-4-yl)amino]acetic Acid;51163-63-4;(6-Methylpyrimidin-4-yl)glycine;Oprea1_791280;BCA16363;AKOS001445158;EN300-83270;F0261-0020;Z314662014	167.069477	-0.1538000000000004	both	enammol	pluskal_enammol_5002_K8_id
XMZQUACIOVKCFA-UHFFFAOYSA-N	XMZQUACIOVKCFA	CCNC(=O)N1C2CCC(C2)C1C(=O)O	CCNC(=O)N1C2CCC(C2)C1C(=O)O	AKOS033019729	AKOS033019729;Z106938864;2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid	212.116092	0.6534	both	enammol	pluskal_enammol_5002_K8_id
VZNAOBLPDLLSLB-UHFFFAOYSA-N	VZNAOBLPDLLSLB	CN(CC(=O)O)c1nccnc1	CN(CC(=O)O)c1nccnc1	2-[methyl(pyrazin-2-yl)amino]acetic acid	2-[methyl(pyrazin-2-yl)amino]acetic acid;953740-40-4;N-Methyl-N-(pyrazin-2-yl)glycine;[methyl(pyrazin-2-yl)amino]acetic acid;AKOS000137335;EN300-36855;AB00999499-01;[methyl(pyrazin-2-yl)amino]acetic acid, AldrichCPR;Z275027150	167.069477	-0.3832100000000003	both	enammol	pluskal_enammol_5002_K9_id
TZCPBIKLIIUHTD-UHFFFAOYSA-N	TZCPBIKLIIUHTD	O=C(O)c1nc2c(ccc(Cl)c2)s1	O=C(O)c1nc2c(ccc(Cl)c2)s1	3507-53-7	"3507-53-7;5-chloro-1,3-benzothiazole-2-carboxylic acid;5-Chlorobenzo[d]thiazole-2-carboxylic acid;5-Chloro-benzothiazole-2-carboxylic acid;SCHEMBL3643594;DTXSID00650160;5-Chloro-benzothiazole-2-carboxylicacid;5-chlorobenzothiazole-2-carboxylic acid;5-Chlorobenzo[d]thiazole-2-carboxylicacid;BS-50777;CS-0021450;FT-0710934;EN300-214614;A822521;sodium 5-chloro-1,3-benzothiazole-2-carboxylate;SODIUM 5-CHLOROBENZO[D]THIAZOLE-2-CARBOXYLATE;857081-42-6;""sodium;5-chloro-1,3-benzothiazole-2-carboxylate"";5-chloro-benzothiazole-2-carboxylic acid sodium salt;SCHEMBL3621187;NZPDPJARYQCYBZ-UHFFFAOYSA-M;MFCD23703168;AKOS027196487;CS-0183252;EN300-217384;SODIUM5-CHLOROBENZO[D]THIAZOLE-2-CARBOXYLATE;Z2168541804;5-Chloro-1,3-benzothiazole-2-carboxylic acid sodium salt"	212.965127	2.16477	both	enammol	pluskal_enammol_5002_K9_id
NAKLBXVLJBZSIP-UHFFFAOYSA-N	NAKLBXVLJBZSIP	CC(C1CC1)C(N)C(=O)O	CC(C1CC1)C(N)C(=O)O	2-amino-3-cyclopropylbutanoic acid	"2-amino-3-cyclopropylbutanoic acid;1354350-40-5;SCHEMBL1417103;2-amino-3-cyclopropylbutanoicacid;2-amino-3-cyclopropyl-butanoic acid;AKOS006350617;EN300-155109;2-amino-3-cyclopropylbutanoic acid hydrochloride;1803571-69-8;""2-amino-3-cyclopropylbutanoic acid;hydrochloride"";2-amino-3-cyclopropylbutanoicacidhydrochloride;EN300-202934;Z2010010266"	143.094629	0.4443999999999999	positive	enammol	pluskal_enammol_5002_K9_id
POEPMACXGKZYPX-SNVBAGLBSA-N	POEPMACXGKZYPX	Cc1cc(C)c(C(=O)N2CCCCC2C(=O)O)o1	Cc1cc(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)o1	CHEMBL4949386	CHEMBL4949386;AKOS034798786;Z1624105941;(2R)-1-(3,5-dimethylfuran-2-carbonyl)piperidine-2-carboxylic acid	251.115758	1.81161	both	enammol	pluskal_enammol_5002_K9_id
UXRHZTRAMBRPCI-UHFFFAOYSA-N	UXRHZTRAMBRPCI	O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2	O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2	7-(Difluoromethoxy)-2,3-dihydro-1-benzofuran-2-carboxylic acid	7-(Difluoromethoxy)-2,3-dihydro-1-benzofuran-2-carboxylic acid;2361645-35-2;EN300-6738105;Z3485122088	230.039065	0.6965699999999999	negative	enammol	pluskal_enammol_5002_K9_id
ZFBIVBZRAMXENI-UHFFFAOYSA-N	ZFBIVBZRAMXENI	Cc1nn(C(C)C(=O)O)c(C)c1Cl	Cc1nn(C(C)C(=O)O)c(C)c1Cl	2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid	2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid;956950-98-4;MFCD04969783;2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoic acid;2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-propionic acid;DTXSID601230337;BBL030289;STK312303;AKOS000309880;VS-09721;CS-0262778;EN300-83708;4-Chloro-alpha,3,5-trimethyl-1H-pyrazole-1-acetic acid;Z959363170;2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoicacid;2-(4-chloro-3,5-dimethyl-pyrazol-1-yl)-propionic acid, AldrichCPR	202.050905	1.68952	both	enammol	pluskal_enammol_5002_K9_id
IWOLSKRVZNXDNU-UHFFFAOYSA-N	IWOLSKRVZNXDNU	O=C(O)C1CCC(c2ccccc2)C1	O=C(O)C1CCC(c2ccccc2)C1	91495-75-9	91495-75-9;3-Phenylcyclopentanecarboxylic acid;3-phenylcyclopentane-1-carboxylic acid;CHEMBL554283;3-phenyl-cyclopentanecarboxylic acid;SCHEMBL1073107;3-Phenylcyclopentanecarboxylicacid;DTXSID80605012;BDBM50293437;3-phenyl-1-cyclopentanecarboxylic acid;AKOS022536861;PD181506;CS-0457910;EN300-223320;A843950;Z1255391877	190.09938	2.6001900000000004	missing	enammol	pluskal_enammol_5002_K9_id
LDZASEWVKCRYOE-UHFFFAOYSA-N	LDZASEWVKCRYOE	O=C(O)c1cc2c(cc1)cns2	O=C(O)c1cc2c(cc1)cns2	Benzo[d]isothiazole-6-carboxylic acid	Benzo[d]isothiazole-6-carboxylic acid;1015070-97-9;1,2-benzothiazole-6-carboxylic acid;1,2-Benzisothiazole-6-carboxylic acid;SCHEMBL8392322;Benzo[d]isothiazole-6-carboxylicacid;CS-0439905;EN300-103995;Z1258976720	179.004099	1.51137	negative	enammol	pluskal_enammol_5002_K9_id
VZQSZPCSJJSCDJ-UHFFFAOYSA-N	VZQSZPCSJJSCDJ	NCC1(C(=O)O)CCCC1	NCC1(C(=O)O)CCCC1	1-(aminomethyl)cyclopentanecarboxylic acid	"1-(aminomethyl)cyclopentanecarboxylic acid;102074-43-1;1-(aminomethyl)cyclopentane-1-carboxylic acid;SCHEMBL1821191;VZQSZPCSJJSCDJ-UHFFFAOYSA-N;STK506200;AKOS005172376;1-(aminomethyl)cyclopentanecarboxylicacid;BB 0260771;CS-0271540;EN300-116558;1-(aminomethyl)cyclopentane-1-carboxylic acid hydrochloride;1185298-24-1;1-(aminomethyl)cyclopentanecarboxylic acid hydrochloride;MFCD09864392;""1-(aminomethyl)cyclopentane-1-carboxylic acid;hydrochloride"";1-Aminomethyl-cyclopentanecarboxylic acid x HCl;1-Aminomethyl-cyclopentanecarboxylic acid hydrochloride;SCHEMBL20773302;AKOS015847494;AB91098;CS-0308560;EN300-124314;F78762;1-(Aminomethyl)cyclopentane-1-carboxylic acid HCl;1-(Aminomethyl)cyclopentanecarboxylic acidhydrochloride;1-(aminomethyl)cyclopentanecarboxylicacidhydrochloride;Z1495988402;1-(Aminomethyl)cyclopentanecarboxylic acid hydrochloride, 95%"	143.094629	0.5900999999999996	positive	enammol	pluskal_enammol_5002_K10_id
RBIZQDIIVYJNRS-UHFFFAOYSA-N	RBIZQDIIVYJNRS	O=C(O)c1cc2c(cc1)scn2	O=C(O)c1cc2c(cc1)scn2	Benzothiazole-5-carboxylic acid	Benzothiazole-5-carboxylic acid;68867-17-4;1,3-benzothiazole-5-carboxylic acid;benzo[d]thiazole-5-carboxylic acid;5-BENZOTHIAZOLECARBOXYLIC ACID;MFCD06796380;Benzothiazole-5-carboxylicacid;5-Carboxy-1,3-benzothiazole;SCHEMBL261022;1,3-Benzothiazole-5-carboxylic;benzothiazol-5-ylcarboxylic acid;CHEMBL3596391;benzo[d]thiazole-5-carboxylicacid;DTXSID20370737;CS-D0851;AKOS006337760;AB29416;FS-2678;AC-28406;SY027147;benzothiazole-5-carboxylic acid, AldrichCPR;A9143;AM20050491;FT-0647498;EN300-123358;J-519735;F2191-0008;Z1203159514	179.004099	1.51137	positive	enammol	pluskal_enammol_5002_K10_id
WDIVKTBRLNDZIJ-UHFFFAOYSA-N	WDIVKTBRLNDZIJ	O=C(O)CC1CC(c2ccccc2)C1	O=C(O)CC1CC(c2ccccc2)C1	2-(3-phenylcyclobutyl)acetic acid	2-(3-phenylcyclobutyl)acetic acid;1699479-98-5;2-(3-phenylcyclobutyl)aceticacid;AKOS023845533;EN300-198243;F53245;A1-26101	190.09938	2.6001900000000004	missing	enammol	pluskal_enammol_5002_K10_id
DIDLDTDSQLKNDU-UHFFFAOYSA-N	DIDLDTDSQLKNDU	O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1	O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1	6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-2-carboxylic acid	6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-2-carboxylic acid;1597076-00-0;AKOS026729834;EN300-141705;Z1714396380;6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-2-carboxylicacid	230.039065	0.69657	negative	enammol	pluskal_enammol_5002_K10_id
GCSPYVYAFQVFLT-UHFFFAOYSA-N	GCSPYVYAFQVFLT	O=C(O)C1CC(n2ccnn2)C1	O=C(O)C1CC(n2ccnn2)C1	(1R,3r)-3-(1H-1,2,3-triazol-1-yl)cyclobutane-1-carboxylic acid	"(1R,3r)-3-(1H-1,2,3-triazol-1-yl)cyclobutane-1-carboxylic acid hydrochloride;2228779-05-1;""3-(triazol-1-yl)cyclobutane-1-carboxylic acid;hydrochloride"";starbld0045312;EN300-2008240;Z3272985653"	167.069477	0.3137999999999998	both	enammol	pluskal_enammol_5002_K10_id
QGIHKLAZNGXOTQ-UHFFFAOYSA-N	QGIHKLAZNGXOTQ	O=C(O)c1cn(C2CC2)nc1C(F)F	O=C(O)c1cn(C2CC2)nc1C(F)F	2137729-16-7	2137729-16-7;1-Cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxylic acid;EN300-395494;1-cyclopropyl-3-(difluoromethyl)-1H-pyrazole-4-carboxylic acid	202.055384	1.74438	negative	enammol	pluskal_enammol_5002_K10_id
HJCIDDIHDLOVSJ-UHFFFAOYSA-N	HJCIDDIHDLOVSJ	Cc1cc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)o1	Cc1cc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)o1	AKOS025557826	AKOS025557826;Z1445591040;1-(3,5-dimethylfuran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid	251.115758	1.66911	both	enammol	pluskal_enammol_5002_K10_id
KQIPHZZPFDETRB-UHFFFAOYSA-N	KQIPHZZPFDETRB	O=C(O)c1nsc2c1cccc2Cl	O=C(O)c1nsc2c1cccc2Cl	50789-17-8	50789-17-8;1,2-Benzisothiazole-3-carboxylic acid, 7-chloro-;7-chloro-1,2-benzothiazole-3-carboxylic acid;7-CHLOROBENZO[D]ISOTHIAZOLE-3-CARBOXYLIC ACID;AT35209;EN300-3049647	212.965127	2.16477	negative	enammol	pluskal_enammol_5002_K10_id
GFNPCJCIUWSWIV-UHFFFAOYSA-N	GFNPCJCIUWSWIV	Cc1ccc(C2(C(=O)O)CCC2)cc1	Cc1ccc(C2(C(=O)O)CCC2)cc1	50921-38-5	50921-38-5;1-(4-METHYLPHENYL)CYCLOBUTANE-1-CARBOXYLIC ACID;1-(4-methylphenyl)cyclobutanecarboxylic acid;1-(p-tolyl)cyclobutane-1-carboxylic acid;MFCD11037068;1-(p-Tolyl)cyclobutanecarboxylic acid;SCHEMBL3485961;DTXSID20632645;1-(p-Tolyl)cyclobutanecarboxylicacid;AKOS005136987;AB90959;AS-38978;SY205544;CS-0136663;EN300-258490;A918458;Z390130606	190.09938	2.3919000000000006	missing	enammol	pluskal_enammol_5002_K11_id
LDSCRIAAKASRHB-UHFFFAOYSA-N	LDSCRIAAKASRHB	Cc1ccc(C)n1CCC(=O)O	Cc1ccc(C)n1CCC(=O)O	3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid	3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid;134796-54-6;3-(2,5-Dimethyl-pyrrol-1-yl)-propionic acid;3-(2,5-dimethylpyrrol-1-yl)propanoic acid;MFCD02223275;BAS 01191395;SCHEMBL7396846;DTXSID70354461;HMS1677K02;BBL036506;STL490852;AKOS000144086;SB62901;CS-0237747;E84124;EN300-186701;5Z-0827;A910187;Z245326704;3-(2,5-Dimethyl-1H-pyrrol-1-yl)propanoic acid, AldrichCPR	167.094629	1.47022	missing	enammol	pluskal_enammol_5002_K11_id
UUVDQMYRPUHXPB-UHFFFAOYSA-N	UUVDQMYRPUHXPB	O=C(O)c1nc2ccccc2s1	O=C(O)c1nc2ccccc2s1	Benzothiazole-2-carboxylic acid	"Benzothiazole-2-carboxylic acid;3622-04-6;1,3-Benzothiazole-2-carboxylic acid;benzo[d]thiazole-2-carboxylic acid;2-benzothiazolecarboxylic acid;MFCD02682025;CHEMBL539642;2-carboxybenzothiazole;benzothiazole-2-carboxylic;2-Carboxy-1,3-benzothiazole;SCHEMBL836745;DTXSID40342850;1,3-benzothiazol-2-carboxylic acid;BDBM50414196;GEO-00279;AKOS005256944;CS-W005062;FS-2092;PB19998;1,3-Benzothiazole-2-carboxylic acid #;AM803780;SY042596;EN300-17231;A913654;W-200051;Z56899149;InChI=1/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11;potassium 1,3-benzothiazole-2-carboxylate;879683-41-7;""potassium;1,3-benzothiazole-2-carboxylate"";AKOS001135410;potassium benzo[d]thiazole-2-carboxylate;potassium1,3-benzothiazole-2-carboxylate;EN300-00881;F2158-0561"	179.004099	1.51137	positive	enammol	pluskal_enammol_5002_K11_id
CQKNWCFXZVEBEO-UHFFFAOYSA-N	CQKNWCFXZVEBEO	O=C(O)C1(c2ccccc2C(F)(F)F)CC1	O=C(O)C1(c2ccccc2C(F)(F)F)CC1	886366-06-9	886366-06-9;1-(2-(TRIFLUOROMETHYL)PHENYL)CYCLOPROPANECARBOXYLIC ACID;1-[2-(TRIFLUOROMETHYL)PHENYL]CYCLOPROPANE-1-CARBOXYLIC ACID;1-[2-(Trifluoromethyl)phenyl]cyclopropanecarboxylic Acid;MFCD07374436;1-(2-(trifluoromethyl)phenyl)cyclopropane-1-carboxylic acid;SCHEMBL4555610;1-(2-(Trifluoromethyl)phenyl)cyclopropanecarboxylicacid;DTXSID70724483;CQKNWCFXZVEBEO-UHFFFAOYSA-N;AKOS016000766;AB39461;AS-46666;SY035254;CS-0088387;1-Carboxy-(2-trifluoromethylphenyl)cyclopropane;E10044;EN300-157138;A861679;Z1723492282;1-[2-(Trifluoromethyl)phenyl]-cyclopropanecarboxylic acid;1-(2-TRIFLUOROMETHYL-PHENYL)-CYCLOPROPANECARBOXYLIC ACID	230.055464	2.712180000000001	missing	enammol	pluskal_enammol_5002_K11_id
POEPMACXGKZYPX-UHFFFAOYSA-N	POEPMACXGKZYPX	Cc1cc(C)c(C(=O)N2CCCCC2C(=O)O)o1	Cc1cc(C)c(C(=O)N2CCCCC2C(=O)O)o1	AKOS030706117	AKOS030706117;Z1443800275;1-(3,5-dimethylfuran-2-carbonyl)piperidine-2-carboxylic acid	251.115758	1.81161	both	enammol	pluskal_enammol_5002_K11_id
BPSLZWSRHTULGU-ZCFIWIBFSA-N	BPSLZWSRHTULGU	CN1CCCCC1C(=O)O	CN1CCCC[C@@H]1C(=O)O	(R)-1-Methylpiperidine-2-carboxylic acid	(R)-1-Methylpiperidine-2-carboxylic acid;41447-17-0;(2R)-1-methyl-2-Piperidinecarboxylic acid;(2R)-1-methylpiperidine-2-carboxylic acid;2-Piperidinecarboxylic acid, 1-methyl-, (2R)-;MFCD13183995;(r)-N-methylpipecolic acid;SCHEMBL58093;DTXSID00461152;BPSLZWSRHTULGU-ZCFIWIBFSA-N;AMY16116;BCP19201;AKOS016842465;(R)-1-Methylpiperidine-2-carboxylicacid;AS-18357;CS-0030802;EN300-99771;F14430;A873056;Z1205493960	143.094629	0.5552999999999999	positive	enammol	pluskal_enammol_5002_K11_id
PRYVXCDSINTIBL-UHFFFAOYSA-N	PRYVXCDSINTIBL	O=C(O)Cn1cncc1-c1ccccc1	O=C(O)Cn1cncc1-c1ccccc1	2-(5-phenyl-1H-imidazol-1-yl)acetic acid	2-(5-phenyl-1H-imidazol-1-yl)acetic acid;910322-23-5;2-(5-phenylimidazol-1-yl)acetic acid;SCHEMBL5324373;CHEMBL4780700;PRYVXCDSINTIBL-UHFFFAOYSA-N;(5-phenylimidazol-1-yl)acetic acid;AKOS022818021;2-(5-phenyl-1H-imidazol-1-yl)aceticacid;EN300-300119;Z1509034167	202.074228	1.25468	both	enammol	pluskal_enammol_5002_K11_id
XJYRDCVQRZSDJH-UHFFFAOYSA-N	XJYRDCVQRZSDJH	O=C(O)c1c(Cl)c2c(ccc(F)c2)[nH]1	O=C(O)c1c(Cl)c2c(ccc(F)c2)[nH]1	3-chloro-5-fluoro-1H-indole-2-carboxylic acid	3-chloro-5-fluoro-1H-indole-2-carboxylic acid;480450-96-2;SCHEMBL213472;AKOS022225577;EN300-37116;AB00995644-01;Z381037218	212.999284	2.17547	negative	enammol	pluskal_enammol_5002_K11_id
WOXWUZCRWJWTRT-UHFFFAOYSA-N	WOXWUZCRWJWTRT	NC1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1	1-Aminocyclohexanecarboxylic acid	1-Aminocyclohexanecarboxylic acid;2756-85-6;Homocycloleucine;1-Amino-1-cyclohexanecarboxylic acid;1-Aminocyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 1-amino-;1-Amino-1-cyclohexane carboxylic acid;alpha-Aminocyclohexanecarboxylic aicd;MFCD00001487;.alpha.-Aminocyclohexanecarboxylic acid;1SE3HD391H;CHEBI:86534;NSC-9059;.alpha.-Aminocyclohexanecarboxylic aicd;alpha-Aminocyclohexanecarboxylic acid;NSC 9059;EINECS 220-411-0;H-AC6C-OH;CB 1641;BRN 2355692;UNII-1SE3HD391H;A819121;1-aminocyclohexane carboxylic acid;AC1NOMHH;Lopac-A-162;bmse000728;Lopac0_000117;SCHEMBL59793;3-14-00-00845 (Beilstein Handbook Reference);aminocyclohexanecarboxylic acid;Cycloleucine Methyl Ester.HCl;CHEMBL559934;1-Aminocyclohexanecarboxyic acid;DTXSID6062626;1-Amino-cyclohexanecarboxylicacid;1-Amino-cyclohexylcarboxylic acid;NSC9059;1-amino-cyclohexanecarboxylic acid;1-ammonio-1-cyclohexanecarboxylate;HMS1789H14;1-Amino-1-cyclohexanecarboxylicacid;l-aminocyclohexane-1-carboxylic acid;2-aminocyclohexane-2-carboxylic acid;BBL001486;STK133208;ZINC00116197;1-azanylcyclohexane-1-carboxylic acid;1-amino-1-cyclohexane-carboxylic acid;AKOS000119400;AC-2699;BS-3813;CCG-204212;CS-W016418;SDCCGSBI-0050105.P002;1-Aminocyclohexanecarboxylic acid, 98%;NCGC00015011-01;NCGC00015011-02;NCGC00015011-03;NCGC00015011-04;NCGC00162066-01;PD034464;SY002600;A1068;FT-0607570;EN300-17792;W-107104;Q27159221;F3095-1803	143.094629	0.7325999999999993	positive	enammol	pluskal_enammol_5002_K12_id
DAUJGXGQAQZDOW-UHFFFAOYSA-N	DAUJGXGQAQZDOW	CC(=O)Nc1c(C(=O)O)cccc1Cl	CC(=O)Nc1c(C(=O)O)cccc1Cl	2-(acetylamino)-3-chlorobenzoic acid	2-(acetylamino)-3-chlorobenzoic acid;7703-29-9;2-acetamido-3-chlorobenzoic acid;SCHEMBL2113108;3-chloro-2-acetamidobenzoic acid;STK978141;AKOS005647852;EN300-297446;Z916919184	213.019271	1.5612799999999998	both	enammol	pluskal_enammol_5002_K12_id
ZUHZXCWLAYQRPX-UHFFFAOYSA-N	ZUHZXCWLAYQRPX	N#CC1CCCC(CC(=O)O)C1	N#CC1CCCC(CC(=O)O)C1	2-(3-CYANOCYCLOHEXYL)ACETIC ACID	2-(3-CYANOCYCLOHEXYL)ACETIC ACID;1368387-53-4;EN300-6472902;Z1416187215	167.094629	1.79108	negative	enammol	pluskal_enammol_5002_K12_id
GKAFAFBEKXKBLN-UHFFFAOYSA-N	GKAFAFBEKXKBLN	CC1(C(=O)O)CCCc2ccccc21	CC1(C(=O)O)CCCc2ccccc21	1-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid	1-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid;26516-28-9;1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic Acid;SCHEMBL4851505;BBA51628;AKOS008152525;CS-0253427;EN300-64333;1-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylicacid;Z234897187	190.09938	2.255780000000001	missing	enammol	pluskal_enammol_5002_K12_id
GHYPQAOXZUEFNP-UHFFFAOYSA-N	GHYPQAOXZUEFNP	O=C(O)c1cc2ccncc2s1	O=C(O)c1cc2ccncc2s1	thieno[2,3-c]pyridine-2-carboxylic acid	thieno[2,3-c]pyridine-2-carboxylic acid;478149-00-7;Thieno[2,3-c]pyridine-2-carboxylicacid;SCHEMBL844094;DTXSID80621959;GHYPQAOXZUEFNP-UHFFFAOYSA-N;MFCD13659442;AKOS016014613;CS-W023027;AS-42902;EN300-235229;A872067;F2147-1254;Z1255380800	179.004099	1.51137	both	enammol	pluskal_enammol_5002_K12_id
WWFUQDPIXVPKQB-UHFFFAOYSA-N	WWFUQDPIXVPKQB	Cc1nn(Cc2cc(C(=O)O)ccc2)c(C)c1	Cc1nn(Cc2cc(C(=O)O)ccc2)c(C)c1	376359-05-6	376359-05-6;3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid;3-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid;3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;MFCD01114897;3-((3,5-dimethyl-1h-pyrazol-1-yl)methyl)benzoic acid;Oprea1_697240;DTXSID30356103;BBL037802;STK298443;AKOS000168047;FS-5160;BB 0240627;CS-0216764;EN300-59257;3-(3,5-Dimethylpyrazol-1-ylmethyl)benzoic acid;AK-968/37166218;SR-01000029394;3-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic  acid;SR-01000029394-1;Z56793094	230.105528	2.0276	both	enammol	pluskal_enammol_5002_K12_id
CRJIJZZOKPLFMQ-SECBINFHSA-N	CRJIJZZOKPLFMQ	Cc1nn(C)c(C(=O)N2CCCCC2C(=O)O)c1	Cc1nn(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)c1	AKOS017582583	AKOS017582583;Z1272728947;(2R)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxylic acid	251.126991	0.6983999999999997	both	enammol	pluskal_enammol_5002_K12_id
BUQAHTXZCXPYMW-UHFFFAOYSA-N	BUQAHTXZCXPYMW	Cc1c(-n2cccn2)ccc(C(=O)O)c1	Cc1c(-n2cccn2)ccc(C(=O)O)c1	3-methyl-4-(1H-pyrazol-1-yl)benzoic acid	3-methyl-4-(1H-pyrazol-1-yl)benzoic acid;1251101-59-3;3-methyl-4-pyrazol-1-ylbenzoic acid;SCHEMBL24528617;BAC10159;AKOS011401044;3-methyl-4-(1H-pyrazol-1-yl)benzoicacid;EN300-248036;Z959339194	202.074228	1.5794899999999998	positive	enammol	pluskal_enammol_5002_K12_id
AZZHVBZJJHJQRM-UHFFFAOYSA-N	AZZHVBZJJHJQRM	O=C(O)c1nn2ccc(C(F)F)nc2c1	O=C(O)c1nn2ccc(C(F)F)nc2c1	5-(DIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLIC ACID	5-(DIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLIC ACID;1823843-51-1;MFCD29034321;STL585024;AKOS030247655;EN300-233297;5-(DIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLICACID	213.034983	1.04147	negative	enammol	pluskal_enammol_5002_K13_id
OGSFCEONHCFKSQ-UHFFFAOYSA-N	OGSFCEONHCFKSQ	O=C(O)c1cc2c(cc1)nc1CCCn12	O=C(O)c1cc2c(cc1)nc1CCCn12	1118787-03-3	"1118787-03-3;2,7-Diazatricyclo[6.4.0.0,2,6]dodeca-1(12),6,8,10-tetraene-11-carboxylic acid;AKOS023414204;EN300-42186;2,7-Diazatricyclo[6.4.0.0,2,6]dodeca-1(12),6,8,10-tetraene-11-carboxylicacid;2,7-diazatricyclo[6.4.0.0{2,6}]dodeca-1(8),6,9,11-tetraene-11-carboxylic acid;2,7-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),6,8,10-tetraene-11-carboxylic acid hydrochloride;1461713-50-7;""2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylic acid;hydrochloride"";EN300-131930;Z2472857143;2,7-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),6,8,10-tetraene-11-carboxylicacidhydrochloride"	202.074228	1.14286	positive	enammol	pluskal_enammol_5002_K13_id
UQHCHLWYGMSPJC-UHFFFAOYSA-N	UQHCHLWYGMSPJC	CC1CCNC(C(=O)O)C1	CC1CCNC(C(=O)O)C1	4-methylpiperidine-2-carboxylic acid	"4-methylpiperidine-2-carboxylic acid;172823-76-6;2-Piperidinecarboxylic acid, 4-methyl-;4-Methyl-pipecolinic acid;(2R,4S)-4-Methyl-pipecolinicacid;4-Methyl-2-piperidinecarboxylic acid;(+/-)-trans-4-Methyl-pipecolinic acid;2-Piperidinecarboxylicacid,4-methyl-(9CI);(2S,4R)-4-Methyl-pipecolinic acid;1821715-08-5;(2R,4R)-4-Methyl-pipecolinic acid;4-methylpipecolic acid;starbld0018424;2-Piperidinecarboxylic acid, 4-methyl-, (2R,4S)-;SCHEMBL58192;DTXSID20403635;UQHCHLWYGMSPJC-UHFFFAOYSA-N;4-Methylpiperidine-2-carboxylicacid;AKOS013444365;AB16257;SB32409;SB34243;SB34500;SB38564;SB38789;FT-0654404;EN300-147483;4-methylpiperidine-2-carboxylic acid hydrochloride;66937-92-6;(2S,4S)-4-Methyl-pipecolinicacidhydrochloride;2331211-36-8;rac-(2R,4R)-4-methylpiperidine-2-carboxylic acid hydrochloride, trans;VFHDXJSQHVCVDP-UHFFFAOYSA-N;1260616-39-4;AKOS024015482;AB51287;SB32633;SB35762;4-methyl-2-piperidinecarboxylic acid HCl;CS-0291767;EN300-95996;4-methylpiperidine-2-carboxylicacidhydrochloride;(2R,4S)-4-Methylpipecolinic acid hydrochloride;4methyl-2-piperidinecarboxylic acid hydrochloride;4-methyl-2-piperidinecarboxylic acid hydrochloride;""4-methylpiperidine-2-carboxylic acid;hydrochloride"";4-methyl-2-piperidine-carboxylic acid hydrochloride;Z1278581703"	143.094629	0.4590999999999996	positive	enammol	pluskal_enammol_5002_K13_id
CRJIJZZOKPLFMQ-UHFFFAOYSA-N	CRJIJZZOKPLFMQ	Cc1nn(C)c(C(=O)N2CCCCC2C(=O)O)c1	Cc1nn(C)c(C(=O)N2CCCCC2C(=O)O)c1	AKOS014246774	AKOS014246774;Z1251193609;1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxylic acid	251.126991	0.6983999999999997	both	enammol	pluskal_enammol_5002_K13_id
ASOKVIGFUSGAKD-UHFFFAOYSA-N	ASOKVIGFUSGAKD	CCc1c(C(=O)O)cnn1-c1cccc(C)c1	CCc1c(C(=O)O)cnn1-c1cccc(C)c1	5-ethyl-1-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid	5-ethyl-1-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid;1003454-48-5;5-ethyl-1-(3-methylphenyl)pyrazole-4-carboxylic Acid;AKOS009171551;CS-0245966;EN300-31426;Z324553610;5-ethyl-1-(3-methylphenyl)-1H-pyrazole-4-carboxylicacid	230.105528	2.08718	positive	enammol	pluskal_enammol_5002_K13_id
WJJBHMAIAOLPRZ-UHFFFAOYSA-N	WJJBHMAIAOLPRZ	O=C(O)c1c2sccn2nc1	O=C(O)c1c2sccn2nc1	pyrazolo[3,2-b][1,3]thiazole-7-carboxylic acid	pyrazolo[3,2-b][1,3]thiazole-7-carboxylic acid;1510356-99-6;pyrazolo[5,1-b][1,3]thiazole-7-carboxylic acid;AT37558;EN300-253164;pyrazolo[3,2-b][1,3]thiazole-7-carboxylicacid;PYRAZOLO[5,1-B]THIAZOLE-7-CARBOXYLIC ACID	167.999348	0.8250799999999999	missing	enammol	pluskal_enammol_5002_K13_id
RYDLHBJFDFGPNP-UHFFFAOYSA-N	RYDLHBJFDFGPNP	O=C(O)CCc1cc2c(cc1)CCC2	O=C(O)CCc1cc2c(cc1)CCC2	23291-98-7	23291-98-7;3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;1H-Indene-5-propanoic acid, 2,3-dihydro-;3-(2,3-Dihydro-5-indenyl)propionic Acid;3-(2.3-Dihydro-1H-inden-5-yl)-propanoic acid;SCHEMBL2728852;RYDLHBJFDFGPNP-UHFFFAOYSA-N;AKOS000345265;3-(2,3-dihydro-1H-inden-5-yl)propanoicacid;EN300-127150;Y11800;A1-22828;Z1209423865	190.09938	2.02837	missing	enammol	pluskal_enammol_5002_K13_id
JDWFURAFRCAVOH-UHFFFAOYSA-N	JDWFURAFRCAVOH	O=C(O)c1cnc2sccc2c1	O=C(O)c1cnc2sccc2c1	Thieno[2,3-b]pyridine-5-carboxylic acid	Thieno[2,3-b]pyridine-5-carboxylic acid;117390-38-2;MFCD19690393;SCHEMBL844135;JDWFURAFRCAVOH-UHFFFAOYSA-N;AKOS022640230;PB39725;Thieno[2,3-b]pyridine-5-carboxylicacid;AS-52764;SY099216;CS-0047853;FT-0736408;EN300-156381;P15596;Z1258977853	179.004099	1.51137	both	enammol	pluskal_enammol_5002_K13_id
WYSJKCJUZUYPGO-UHFFFAOYSA-N	WYSJKCJUZUYPGO	O=C(O)c1ccc(C(F)(F)F)[nH]1	O=C(O)c1ccc(C(F)(F)F)[nH]1	5-(Trifluoromethyl)-1H-pyrrole-2-carboxylic acid	5-(Trifluoromethyl)-1H-pyrrole-2-carboxylic acid;1314400-72-0;5-Trifluoromethyl-1H-pyrrole-2-carboxylic acid;MFCD07375476;C6H4F3NO2;SCHEMBL17222015;AMY7094;AKOS022707995;SB62381;AS-67065;SY124955;CS-0037380;EN300-90873;W11738;5-(Trifluoromethyl)-1H-pyrrole-2-carboxylicacid;A935017	179.019413	1.62228	negative	enammol	pluskal_enammol_5002_K14_id
YYEOXPLPYNYVRY-UHFFFAOYSA-N	YYEOXPLPYNYVRY	O=C(O)c1n[nH]c(Cc2ccccc2)c1	O=C(O)c1n[nH]c(Cc2ccccc2)c1	5-benzyl-1H-pyrazole-3-carboxylic Acid	5-benzyl-1H-pyrazole-3-carboxylic Acid;595610-51-8;3-benzyl-1H-pyrazole-5-carboxylic acid;CHEMBL247317;1H-Pyrazole-3-carboxylic acid, 5-(phenylmethyl)-;SCHEMBL12703568;BDBM50216537;AKOS026575568;PD182493;EN300-205297;Z2027049497	202.074228	1.5345699999999998	both	enammol	pluskal_enammol_5002_K14_id
FSTIEWRLYHVVHE-UHFFFAOYSA-N	FSTIEWRLYHVVHE	O=C(O)c1cn2ccnc2s1	O=C(O)c1cn2ccnc2s1	IMIDAZO[2,1-B]THIAZOLE-2-CARBOXYLIC ACID	IMIDAZO[2,1-B]THIAZOLE-2-CARBOXYLIC ACID;773841-78-4;imidazo[2,1-b][1,3]thiazole-2-carboxylic acid;Imidazo[2,1-b]thiazole-2-carboxylicacid;Imidazo[2,1-b]thiazole-2-carboxylic acid (9CI);SCHEMBL268708;DTXSID60666368;FSTIEWRLYHVVHE-UHFFFAOYSA-N;imidazo[2,1-b]thiazole carboxylic;YFB84178;MFCD13179636;AKOS016009617;imidazo[2,1-b]thiazole-carboxylic acid;DS-11880;CS-0043803;FT-0705453;C76478;EN300-170322;A865272	167.999348	0.8250799999999998	positive	enammol	pluskal_enammol_5002_K14_id
NZWGWZMCDWLRON-UHFFFAOYSA-N	NZWGWZMCDWLRON	CC1(C(=O)O)CCc2ccccc2C1	CC1(C(=O)O)CCc2ccccc2C1	70335-56-7	70335-56-7;2-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;2-METHYL-3,4-DIHYDRO-1H-NAPHTHALENE-2-CARBOXYLIC ACID;2-Methyl-1,2,3,4-tetrahydro-2-naphthoic acid;SCHEMBL2055543;NZWGWZMCDWLRON-UHFFFAOYSA-N;AKOS014744046;FT-0707105;EN300-95271;2-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylicacid;Z1259317548	190.09938	2.1567800000000004	missing	enammol	pluskal_enammol_5002_K14_id
ZSAROPYHJCBWKE-UHFFFAOYSA-N	ZSAROPYHJCBWKE	O=C(O)Cc1csnn1	O=C(O)Cc1csnn1	2-(1,2,3-thiadiazol-4-yl)acetic acid	2-(1,2,3-thiadiazol-4-yl)acetic acid;35987-88-3;2-(thiadiazol-4-yl)acetic acid;SCHEMBL6542801;AKOS006379800;2-(1,2,3-thiadiazol-4-yl)aceticacid;EN300-300519;Z1205495044	143.999348	0.11049	positive	enammol	pluskal_enammol_5002_K14_id
NNVZJERTPQZWEP-UHFFFAOYSA-N	NNVZJERTPQZWEP	O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2	O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2	AKOS025475210	AKOS025475210;Z1443822190;1-{spiro[2.4]heptane-1-amido}cyclopentane-1-carboxylic acid	251.152144	2.080299999999999	both	enammol	pluskal_enammol_5002_K14_id
FNGMUVHYSMEONK-UHFFFAOYSA-N	FNGMUVHYSMEONK	O=C(O)c1cc2c(cc1)nc(C(F)(F)F)o2	O=C(O)c1cc2c(cc1)nc(C(F)(F)F)o2	2-(Trifluoromethyl)-1,3-benzoxazole-6-carboxylic acid	2-(Trifluoromethyl)-1,3-benzoxazole-6-carboxylic acid;1181288-08-3;AKOS017562131;EN300-127561;2-(Trifluoromethyl)-1,3-benzoxazole-6-carboxylicacid;Z1443584523	231.014328	2.0069600000000003	negative	enammol	pluskal_enammol_5002_K14_id
YJWNCOFFWUJILL-UHFFFAOYSA-N	YJWNCOFFWUJILL	O=C(O)c1c(C(F)F)nc2cnccn12	O=C(O)c1c(C(F)F)nc2cnccn12	2-(difluoromethyl)imidazo[1,2-a]pyrazine-3-carboxylic acid	2-(difluoromethyl)imidazo[1,2-a]pyrazine-3-carboxylic acid;2089257-19-0;AKOS034023361;EN300-333001;Z2696135170;2-(difluoromethyl)imidazo[1,2-a]pyrazine-3-carboxylicacid	213.034983	1.04147	both	enammol	pluskal_enammol_5002_K14_id
GCCITEYZWDUSEN-UHFFFAOYSA-N	GCCITEYZWDUSEN	Cc1c(F)c(C(=O)O)n[nH]1	Cc1c(F)c(C(=O)O)n[nH]1	4-fluoro-5-methyl-1H-pyrazole-3-carboxylic acid	4-fluoro-5-methyl-1H-pyrazole-3-carboxylic acid;681034-58-2;CHEMBL238004;SCHEMBL3129263;BDBM50220849;MFCD11877980;AKOS006384820;CCG-358815;CS-0138360;EN300-125082;W13698;4-fluoro-5-methyl-1H-pyrazole-3-carboxylicacid;4-FLUORO-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID	144.033506	0.4459999999999999	negative	enammol	pluskal_enammol_5002_K15_id
LZVYLIIUPIZULY-UHFFFAOYSA-N	LZVYLIIUPIZULY	O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1	O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1	2-(benzenesulfonyl)furan-3-carboxylic acid	2-(benzenesulfonyl)furan-3-carboxylic acid;1803606-17-8;C11H8O5S;2-(benzenesulfonyl)furan-3-carboxylicacid;EN300-210753	252.009244	1.53987	both	enammol	pluskal_enammol_5002_K15_id
KHVGBYCMDLCIAF-UHFFFAOYSA-N	KHVGBYCMDLCIAF	O=C(O)c1cc2c(cc1)oc(=O)[nH]2	O=C(O)c1cc2c(cc1)oc(=O)[nH]2	65422-72-2	65422-72-2;2-Oxo-2,3-dihydrobenzo[d]oxazole-5-carboxylic acid;2-Oxo-2,3-dihydro-benzooxazole-5-carboxylic acid;2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid;2-oxo-3H-1,3-benzoxazole-5-carboxylic acid;2-Hydroxybenzo[d]oxazole-5-carboxylic acid;MFCD07791283;SCHEMBL1421351;DTXSID50424671;KHVGBYCMDLCIAF-UHFFFAOYSA-N;AKOS000573063;AKOS017405315;GD-0744;BB 0257977;FT-0677863;EN300-192847;F50790;A867672;J-510213;Z1198175164;2-Oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid, AldrichCPR	179.021858	1.2360599999999995	negative	enammol	pluskal_enammol_5002_K15_id
NAACNNGKHMVFKU-UHFFFAOYSA-N	NAACNNGKHMVFKU	O=C(O)c1nnc2c(C(F)(F)F)cccn12	O=C(O)c1nnc2c(C(F)(F)F)cccn12	8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid	8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid;1210246-41-5;AKOS023166352;EN300-55432;8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylicacid;lithium(1+) 8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate	231.025561	1.1226699999999998	both	enammol	pluskal_enammol_5002_K15_id
BCRUWDVVJMOSED-UHFFFAOYSA-N	BCRUWDVVJMOSED	O=C(O)Cc1nn(-c2ccccc2)cc1	O=C(O)Cc1nn(-c2ccccc2)cc1	2-(1-phenyl-1H-pyrazol-3-yl)acetic acid	2-(1-phenyl-1H-pyrazol-3-yl)acetic acid;82668-47-1;2-(1-phenylpyrazol-3-yl)acetic acid;SCHEMBL15603510;MFCD17241440;AKOS012181509;2-(1-phenyl-1H-pyrazol-3-yl)aceticacid;EN300-105831;Z1033298910	202.074228	1.25468	positive	enammol	pluskal_enammol_5002_K15_id
UVEOPFQMVYAQDX-UHFFFAOYSA-N	UVEOPFQMVYAQDX	O=C(O)Cc1csc(C2CCOC2)n1	O=C(O)Cc1csc(C2CCOC2)n1	1250763-48-4	"1250763-48-4;2-[2-(oxolan-3-yl)-1,3-thiazol-4-yl]acetic acid;AKOS011596591;CS-0345752;EN300-372731;2-[2-(oxolan-3-yl)-1,3-thiazol-4-yl]aceticacid;2-(2-(Tetrahydrofuran-3-yl)thiazol-4-yl)acetic acid;sodium 2-[2-(oxolan-3-yl)-1,3-thiazol-4-yl]acetate;2228777-36-2;Sodium 2-(2-(tetrahydrofuran-3-yl)thiazol-4-yl)acetate;""sodium;2-[2-(oxolan-3-yl)-1,3-thiazol-4-yl]acetate"";starbld0028088;EN300-2007740"	213.045964	1.1646800000000002	positive	enammol	pluskal_enammol_5002_K15_id
ZMLXSVJDCTXDNK-UHFFFAOYSA-N	ZMLXSVJDCTXDNK	O=C(O)c1c2cnccc2c(F)cc1	O=C(O)c1c2cnccc2c(F)cc1	5-fluoroisoquinoline-8-carboxylic acid	5-fluoroisoquinoline-8-carboxylic acid;1369177-56-9;5-fluoroisoquinoline-8-carboxylicacid;MFCD26667638;AKOS022883001;D80098;EN300-298948;Z1813184921	191.038257	1.58897	both	enammol	pluskal_enammol_5002_K15_id
XSFUFVBXPLWNBK-UHFFFAOYSA-N	XSFUFVBXPLWNBK	O=C(O)c1cc2c(CCC2)s1	O=C(O)c1cc2c(CCC2)s1	5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid	5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid;40133-06-0;4H,5H,6H-cyclopenta[b]thiophene-2-carboxylic acid;CHEMBL2324852;Enamine_001870;4-N-BUTOXYBENZYLBROMIDE;SCHEMBL2954334;DTXSID30354381;4,5,6-trihydrocyclopenta[2,1-b]thiophene-2-carboxylic acid;HMS1399E22;BDBM50427206;MFCD01860021;STK505511;AKOS000121739;FA-0897;CS-0036173;FT-0676678;EN300-00715;A873449;5,6-Dihydrocyclopenta[b]thiophene-2-carboxylic acid;J-516529;Z56822380;5,6-dihydro-4h-cyclopenta[b]-thiophene-2-carboxylic acid;5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid, AldrichCPR	168.0245	1.77087	missing	enammol	pluskal_enammol_5002_K15_id
HBOQFIHAKZBLJA-UHFFFAOYSA-N	HBOQFIHAKZBLJA	CS(=O)(=O)N1CC(C(=O)O)C1	CS(=O)(=O)N1CC(C(=O)O)C1	1219828-27-9	1219828-27-9;1-(Methylsulfonyl)-3-azetidinecarboxylic Acid;1-methanesulfonylazetidine-3-carboxylic acid;1-(methylsulfonyl)azetidine-3-carboxylic acid;1-methylsulfonylazetidine-3-carboxylic acid;1-(Methylsulfonyl)azetidine-3-carboxylic;MFCD16653314;3-Azetidinecarboxylic acid, 1-(methylsulfonyl)-;1-(Methanesulfonyl)azetidine-3-carboxylic acid;SCHEMBL3286520;DTXSID30617680;HBOQFIHAKZBLJA-UHFFFAOYSA-N;AKOS006333005;CCG-210067;SB50806;AS-32355;SY022499;CS-0052482;VU0494832-1;EN300-237298;A891266;F2158-1526;Z1201628846	179.025229	-1.0376	negative	enammol	pluskal_enammol_5002_K16_id
LARVLEBTOMBFRH-UHFFFAOYSA-N	LARVLEBTOMBFRH	O=C(O)c1c2OCCCn2nc1	O=C(O)c1c2OCCCn2nc1	6,7-DIHYDRO-5H-PYRAZOLO[5,1-B][1,3]OXAZINE-3-CARBOXYLIC ACID	6,7-DIHYDRO-5H-PYRAZOLO[5,1-B][1,3]OXAZINE-3-CARBOXYLIC ACID;1173003-61-6;MFCD16547365;5H-Pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid, 6,7-dihydro-;5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxylic acid;F2147-0929;SCHEMBL1211214;AMY7170;DTXSID80680465;LARVLEBTOMBFRH-UHFFFAOYSA-N;YWB00361;AKOS015958251;DS-11610;CS-0075872;EN300-103722;A908578;Z1255437219;6,7-DIHYDRO-5H-PYRAZOLO[5,1-B][1,3]OXAZINE-3-CARBOXYLICACID	168.053492	-0.1533200000000001	positive	enammol	pluskal_enammol_5002_K16_id
BGZWQYQWZNUOJO-UHFFFAOYSA-N	BGZWQYQWZNUOJO	O=C(O)c1nn2c(C(F)(F)F)ccnc2c1	O=C(O)c1nn2c(C(F)(F)F)ccnc2c1	7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid	7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;869947-40-0;7-Trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;MFCD04969252;SCHEMBL21618546;DTXSID701177762;BBL039907;STK349520;AKOS000309297;CS-0264491;EN300-92890;7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylicacid;7-trifluoromethyl-pyrazolo[1,5- a ]pyrimidine-2-carboxylic acid	231.025561	1.12267	negative	enammol	pluskal_enammol_5002_K16_id
NZLXMIDRIKRNOV-UHFFFAOYSA-N	NZLXMIDRIKRNOV	Cc1nnc2ccc(C(=O)O)cc2c1C	Cc1nnc2ccc(C(=O)O)cc2c1C	3,4-dimethylcinnoline-6-carboxylic acid	3,4-dimethylcinnoline-6-carboxylic acid;1176775-00-0;SCHEMBL17148203;BXB77500;3,4-dimethylcinnoline-6-carboxylicacid;CS-0435452;EN300-1266517	202.074228	1.35229	both	enammol	pluskal_enammol_5002_K16_id
KFHJRROXJGRADI-PHDIDXHHSA-N	KFHJRROXJGRADI	CCC1CCC(C(=O)O)O1	CC[C@@H]1CC[C@H](C(=O)O)O1	(2R,5R)-5-Ethyloxolane-2-carboxylic acid	(2R,5R)-5-Ethyloxolane-2-carboxylic acid;2445749-82-4;rac-(2R,5R)-5-ethyloxolane-2-carboxylic acid;EN300-26865088	144.078644	1.0286	missing	enammol	pluskal_enammol_5002_K16_id
XMTWMAIWNVBBBV-UHFFFAOYSA-N	XMTWMAIWNVBBBV	Cc1nn(-c2c(F)cc(F)cc2)c(C)c1C(=O)O	Cc1nn(-c2c(F)cc(F)cc2)c(C)c1C(=O)O	1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid	1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;1052558-50-5;1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid;AKOS000140263;CS-0247456;EN300-36634;Z239550132;1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylicacid	252.071034	2.1114	positive	enammol	pluskal_enammol_5002_K16_id
YEBJVSLNUMZXRJ-UHFFFAOYSA-N	YEBJVSLNUMZXRJ	COc1cc2c(cc1)[nH]c(C(=O)O)c2	COc1cc2c(cc1)[nH]c(C(=O)O)c2	5-Methoxyindole-2-carboxylic acid	5-Methoxyindole-2-carboxylic acid;4382-54-1;5-Methoxy-1H-indole-2-carboxylic acid;1H-Indole-2-carboxylic acid, 5-methoxy-;5-Methoxy-2-indolecarboxylic acid;MFCD00005614;INDOLE-2-CARBOXYLIC ACID, 5-METHOXY-;NSC 30927;Acide methoxy-5 indole carboxylique-2;AFK8L54HA2;NSC-30927;EINECS 224-487-6;Acide methoxy-5 indole carboxylique-2 [French];NSC30927;5-METHOXYINDOLE-2-CARBOXYLICACID;5-METHOXYINDOL-2-CARBOXYLIC ACID;5-methoxy-2-indolic acid;UNII-AFK8L54HA2;Oprea1_206851;CBDivE_015623;CHEMBL23961;SCHEMBL335235;DTXSID40195944;5-methoxyindole-2-carboxilic acid;CHEBI:133222;HMS1613F05;5-methoxylindole-2-carboxylic Acid;5-Methoxy-indole-2-carboxylic acid;AMY11977;BBL010666;STK386884;5-Methoxy-1H-indole-3-carboxylicacid;AKOS000265769;AC-9836;CCG-112235;CS-W010727;SB14717;5-Methoxy-1-H-indole-2-carboxylic acid;5-Methoxyindole-2-carboxylic acid, 97%;AC-19422;AS-15059;SY050143;5-Methoxy-1H-indole-2-carboxylic acid #;5-(methyloxy)-1H-indole-2-carboxylic acid;A1809;A7010;BB 0254592;FT-0620570;M1271;EN300-96643;M-3500;Z1096153758	191.058243	0.92916	negative	enammol	pluskal_enammol_5002_K16_id
PSTBLRIBNXXEBS-UHFFFAOYSA-N	PSTBLRIBNXXEBS	CCC(N)(C(=O)O)c1cc(Cl)ccc1	CCC(N)(C(=O)O)c1cc(Cl)ccc1	2-amino-2-(3-chlorophenyl)butanoic acid	2-amino-2-(3-chlorophenyl)butanoic acid;412924-78-8;MFCD02662592;AKOS000168820;AKOS022478099;2-amino-2-(3-chlorophenyl)butanoicacid;NCGC00333588-01;BS-12094;EN300-42981;AB01329412-02;Z234896483	213.055656	1.93389	both	enammol	pluskal_enammol_5002_K16_id
HFPFPHAYXNXEFW-UHFFFAOYSA-N	HFPFPHAYXNXEFW	CCC1OCCC1C(=O)O	CCC1OCCC1C(=O)O	2-ethyloxolane-3-carboxylic acid	2-ethyloxolane-3-carboxylic acid;153756-61-7;AKOS017922240;2-Ethyltetrahydrofuran-3-carboxylic acid;EN300-196887;Z1318264615	144.078644	0.8861000000000001	missing	enammol	pluskal_enammol_5002_K17_id
WVOXIWJWBBJKCZ-UHFFFAOYSA-N	WVOXIWJWBBJKCZ	C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O	C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O	41441-42-3	41441-42-3;2-allyl-1,3-dioxoisoindoline-5-carboxylic acid;1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid;1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid;HMS1732E22;Oprea1_711846;SCHEMBL1547024;DTXSID10393152;WVOXIWJWBBJKCZ-UHFFFAOYSA-N;EiM08-13586;MFCD02905173;STL456224;AKOS001116178;SB65651;CS-0230934;EN300-10628;VU0421955-2;Z56347381;2-ALLYL-1,3-DIOXO-5-ISOINDOLINECARBOXYLIC ACID;F3268-0024;2-allyl-1,3-dioxoisoindoline-5-carboxylic acid, AldrichCPR;1H-Isoindole-5-carboxylicacid,2,3-dihydro-1,3-dioxo-2-(2-propen-1-yl)-;2,3-Dihydro-1,3-dioxo-2-(2-propen-1-yl)-1H-isoindole-5-carboxylic acid	231.053158	1.00267	negative	enammol	pluskal_enammol_5002_K17_id
IYJTYOSXCYDMCJ-UHFFFAOYSA-N	IYJTYOSXCYDMCJ	O=C(O)c1cc2ccccc2n1Cc1ccncc1	O=C(O)c1cc2ccccc2n1Cc1ccncc1	1-[(pyridin-4-yl)methyl]-1H-indole-2-carboxylic acid	1-[(pyridin-4-yl)methyl]-1H-indole-2-carboxylic acid;1020968-56-2;1-(pyridin-4-ylmethyl)indole-2-carboxylic Acid;AKOS000262805;EN300-305610;A1-17836;1-[(pyridin-4-yl)methyl]-1H-indole-2-carboxylicacid	252.089878	2.24496	both	enammol	pluskal_enammol_5002_K17_id
UMYNAPRDOSIHOY-UHFFFAOYSA-N	UMYNAPRDOSIHOY	O=C(O)c1cccc(Cn2cccn2)c1	O=C(O)c1cccc(Cn2cccn2)c1	3-(1H-pyrazol-1-ylmethyl)benzoic acid	3-(1H-pyrazol-1-ylmethyl)benzoic acid;562803-68-3;3-Pyrazol-1-ylmethyl-benzoic acid;3-((1H-Pyrazol-1-yl)methyl)benzoic acid;3-(pyrazol-1-ylmethyl)benzoic acid;MFCD02253844;3-[(1H-pyrazol-1-yl)methyl]benzoic acid;MLS000085986;CHEMBL164271;DTXSID00361421;HMS2331K09;BBL038149;STK299928;AKOS000168387;FS-1868;3-((1H-Pyrazol-1-yl)methyl)benzoicacid;SMR000021315;FT-0677731;EN300-83508;F79064;A869984;SR-01000104613;SR-01000104613-1;Z316899202	202.074228	1.52018	positive	enammol	pluskal_enammol_5002_K17_id
HUFSZQCZMWZMKT-UHFFFAOYSA-N	HUFSZQCZMWZMKT	O=C(O)C1CC(c2ccccc2)=NO1	O=C(O)C1CC(c2ccccc2)=NO1	4872-58-6	4872-58-6;3-Phenyl-4,5-dihydro-isoxazole-5-carboxylic acid;3-phenyl-4,5-dihydroisoxazole-5-carboxylic acid;3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;3-Phenyl-2-isoxazoline-5-carboxylic acid;MFCD06011087;MLS000067309;5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-;2-Isoxazoline-5-carboxylic acid, 3-phenyl-;SCHEMBL7451017;CHEMBL1721908;HUFSZQCZMWZMKT-UHFFFAOYSA-N;HMS1696A11;HMS2480L04;BBL039452;STK341645;AKOS000313002;AS-64643;SMR000124815;3-phenyl-4,5-dihydroisoxazole-5-carboxylic;EN300-36670;3-phenyl-4,5-dihydroisoxazole-5-carboxylicacid;W18319;3-Phenyl-4,5-dihydro-5-isoxazolecarboxylic acid #;Z367679464	191.058243	1.2094900000000002	negative	enammol	pluskal_enammol_5002_K17_id
VBCQWUHOZBSHOK-UHFFFAOYSA-N	VBCQWUHOZBSHOK	O=C(O)c1nc2ccccc2cc1C1CC1	O=C(O)c1nc2ccccc2cc1C1CC1	3-Cyclopropylquinoline-2-carboxylic acid	"3-Cyclopropylquinoline-2-carboxylic acid;2090867-05-1;CHEMBL4900311;3-Cyclopropylquinoline-2-carboxylicacid;EN300-367528;3-cyclopropylquinoline-2-carboxylic acid hydrochloride;2126177-43-1;""3-cyclopropylquinoline-2-carboxylic acid;hydrochloride"";starbld0029341;AKOS034055988;EN300-395881;Z2848638329"	213.078979	2.2725600000000004	positive	enammol	pluskal_enammol_5002_K17_id
RADUDMOWBXJWDS-UHFFFAOYSA-N	RADUDMOWBXJWDS	O=C(O)C1OCCn2ccnc12	O=C(O)C1OCCn2ccnc12	5H,6H,8H-imidazo[2,1-c][1,4]oxazine-8-carboxylic acid	5H,6H,8H-imidazo[2,1-c][1,4]oxazine-8-carboxylic acid;1782916-28-2;6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-8-carboxylic acid;EN300-342699;5H,6H,8H-imidazo[2,1-c][1,4]oxazine-8-carboxylicacid	168.053492	-0.0157099999999998	missing	enammol	pluskal_enammol_5002_K17_id
WTXBRZCVLDTWLP-UHFFFAOYSA-N	WTXBRZCVLDTWLP	O=C(O)c1cc2c(ccc(F)c2)[nH]1	O=C(O)c1cc2c(ccc(F)c2)[nH]1	5-Fluoroindole-2-carboxylic acid	"5-Fluoroindole-2-carboxylic acid;399-76-8;5-Fluoro-1H-indole-2-carboxylic acid;2-Carboxy-5-fluoroindole;1H-Indole-2-carboxylic acid, 5-fluoro-;MFCD00005612;CHEMBL23507;MLS000080089;SMR000037735;FIC;Spectrum_001495;EINECS 206-919-5;SpecPlus_000678;Opera_ID_1340;Spectrum2_001469;Spectrum3_001043;Spectrum4_001182;Spectrum5_001733;cid_1820;Lopac-265128;LFV2Z936CQ;Lopac0_000071;Oprea1_012690;BSPBio_002566;KBioGR_001843;KBioSS_001975;MLS000069465;MLS001201811;DivK1c_006774;SCHEMBL209759;SPECTRUM1502092;SPBio_001397;5-Fluoroindole-2-carboxylicacid;5-fluorindole-2-carboxylic acid;KBio1_001718;KBio2_001975;KBio2_004543;KBio2_007111;KBio3_001786;DTXSID10192945;CHEBI:111276;5-fluoro 2 indole carboxylic acid;5-fluoro indole-2-carboxylic acid;5-fluoro-2-indole carboxylic acid;AM973;HMS2233A14;HMS3260O03;Tox21_500071;5fluoro-1H-indole-2-carboxylic acid;BDBM50009126;CCG-39179;STK296660;AKOS000139135;AC-9839;CS-W017282;FS-1258;LP00071;PB48496;SDCCGSBI-0050059.P003;5-Fluoroindole-2-carboxylic acid, 99%;NCGC00014995-01;NCGC00014995-02;NCGC00014995-03;NCGC00014995-04;NCGC00014995-05;NCGC00014995-06;NCGC00014995-07;NCGC00014995-08;NCGC00014995-09;NCGC00014995-10;NCGC00014995-14;NCGC00022203-04;NCGC00022203-05;NCGC00022203-06;NCGC00022203-07;NCGC00260756-01;5-Fluoro-1H-indole-2-carboxylic acid #;PD001392;SY022888;BB 0248945;EU-0100071;F0716;FT-0620422;EN300-28441;A22124;F-5200;AB00053198-15;SR-01000003027;SR-01000003027-2;BRD-K55273157-001-02-9;BRD-K55273157-001-13-6;Q27190893;Z235348085;""5-Fluoro-1h-indole-2-carboxylic acid; 2-Carboxy-5-fluoroindole"""	179.038257	1.52207	negative	enammol	pluskal_enammol_5002_K17_id
USSMIQWDLWJQDQ-UHFFFAOYSA-N	USSMIQWDLWJQDQ	Cc1c(C(=O)O)cnn1-c1ccccc1	Cc1c(C(=O)O)cnn1-c1ccccc1	91138-00-0	91138-00-0;5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid;5-Methyl-1-phenylpyrazole-4-carboxylic acid;3-Methyl-2-phenylpyrazole-4-carboxylic acid;5-Methyl-1-Phenyl-Pyrazole-4-Carboxylic Acid;MFCD00067831;9FH;CDS1_000125;Maybridge1_002413;SCHEMBL27405;DivK1c_001165;OSM-S-24;CHEMBL5081820;HMS548F15;DTXSID00238422;HMS3440L15;AMY33192;BBL013306;STK505593;AKOS000200492;CCG-131439;FS-1463;SDCCGMLS-0065986.P001;SY050067;1-phenyl-5-methylpyrazole-4-carboxylic acid;BB 0219857;FT-0620594;M2692;EN300-24271;T73062;1H-Pyrazole-4-carboxylicacid,5-methyl-1-phenyl-;5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic  acid;3-Methyl-2-phenyl-4-pyrazolecarboxylic acid, 97%;5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid #;J-517737;Z57111831;F2135-0529	202.074228	1.5794899999999998	positive	enammol	pluskal_enammol_5002_K18_id
VDBHEZPYTTTZRP-UHFFFAOYSA-N	VDBHEZPYTTTZRP	N#Cc1cc(F)c(CC(=O)O)cc1	N#Cc1cc(F)c(CC(=O)O)cc1	4-Cyano-2-fluorophenylacetic acid	4-Cyano-2-fluorophenylacetic acid;1261791-33-6;2-(4-cyano-2-fluorophenyl)acetic acid;4-Cyano-2-fluorophenylaceticacid;SCHEMBL5315954;AKOS027289146;CS-0311093;EN300-1698404;Z1255445753	179.038257	1.21506	missing	enammol	pluskal_enammol_5002_K18_id
VXTNKQXAIZLXRP-UHFFFAOYSA-N	VXTNKQXAIZLXRP	COC1(CC(=O)O)CCC1	COC1(CC(=O)O)CCC1	2-(1-methoxycyclobutyl)acetic acid	2-(1-methoxycyclobutyl)acetic acid;1445951-81-4;SCHEMBL24885108;2-(1-methoxycyclobutyl)aceticacid;VHC95181;MFCD25509415;AKOS026744359;AB93293;AS-61950;CS-0038745;EN300-172679;Z1726128749	144.078644	1.0301999999999998	missing	enammol	pluskal_enammol_5002_K18_id
KXGMSASGPADUGR-UHFFFAOYSA-N	KXGMSASGPADUGR	COc1nn(-c2c(Cl)cccn2)c(C(=O)O)c1	COc1nn(-c2c(Cl)cccn2)c(C(=O)O)c1	1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxylic acid	1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxylic acid;1122021-75-3;2-(3-chloropyridin-2-yl)-5-methoxypyrazole-3-carboxylic acid;SCHEMBL2586280;KXGMSASGPADUGR-UHFFFAOYSA-N;2-(3-chloro-pyridin-2-yl)-5-methoxy-2H-pyrazole-3-carboxylic acid;AKOS033584134;CS-0258801;EN300-71444;Z1140035411;1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxylicacid	253.025419	0.92037	both	enammol	pluskal_enammol_5002_K18_id
FUPQHVOTDIAYLV-UHFFFAOYSA-N	FUPQHVOTDIAYLV	O=C(O)CCc1nc2ccccc2o1	O=C(O)CCc1nc2ccccc2o1	3-(1,3-benzoxazol-2-yl)propanoic acid	3-(1,3-benzoxazol-2-yl)propanoic acid;78757-00-3;3-(Benzo[d]oxazol-2-yl)propanoic acid;MFCD01925019;SCHEMBL4775028;CHEMBL4209092;DTXSID00368778;3-(2-Benzoxazolyl)propanoic Acid;STK499891;3-(Benzo[d]oxazol-2-yl)propanoicacid;AKOS001122158;BS-13895;SY143736;CS-0224793;EN300-12098;E88352;Z57990849;F2124-0596	191.058243	1.36187	both	enammol	pluskal_enammol_5002_K18_id
UBLMRADOKLXLCD-UHFFFAOYSA-N	UBLMRADOKLXLCD	O=C(O)CCc1cc(F)ccc1	O=C(O)CCc1cc(F)ccc1	3-(3-Fluorophenyl)propionic acid	3-(3-Fluorophenyl)propionic acid;458-45-7;3-(3-fluorophenyl)propanoic acid;3-Fluorophenylpropionic acid;3-Fluorohydrocinnamic acid;MFCD01310821;3-(3-Fluoro-phenyl)-propionic acid;BENZENEPROPANOIC ACID, 3-FLUORO-;SCHEMBL334758;DTXSID20372094;UBLMRADOKLXLCD-UHFFFAOYSA-N;3-(3-Fluorophenyl) propionic acid;GEO-01431;STK689316;3-FLUORO-BENZENEPROPANOIC ACID;AKOS000206785;AB08454;CS-W017812;PS-6446;3-(3-Fluorophenyl)propionic acid, 97%;AC-14115;SY017727;AM20040514;BB 0217990;F0779;FT-0632160;EN300-24320;A826905;W-200381;Z185153196	168.058658	1.78819	missing	enammol	pluskal_enammol_5002_K18_id
RVGDVYJFDCUMGB-UHFFFAOYSA-N	RVGDVYJFDCUMGB	O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1	O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1	2104290-86-8	2104290-86-8;5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylic acid;5-(2,3-Dihydro-5-benzofuryl)isoxazole-3-carboxylic Acid;5-(2,3-Dihydrobenzofuran-5-yl)isoxazole-3-carboxylic acid;starbld0027501;MFCD31541458;SY268337;EN300-1853478	231.053158	1.0228499999999998	positive	enammol	pluskal_enammol_5002_K18_id
XVMSJPPUFPMJSP-UHFFFAOYSA-N	XVMSJPPUFPMJSP	O=C(O)C1(c2nccc3ccccc23)CC1	O=C(O)C1(c2nccc3ccccc23)CC1	1-(isoquinolin-1-yl)cyclopropane-1-carboxylic acid	1-(isoquinolin-1-yl)cyclopropane-1-carboxylic acid;1158917-75-9;1-isoquinolin-1-ylcyclopropane-1-carboxylic acid;SCHEMBL21826130;EN300-323039;1-(isoquinolin-1-yl)cyclopropane-1-carboxylicacid	213.078979	1.86787	positive	enammol	pluskal_enammol_5002_K18_id
KGUJFARQLOGYHU-UHFFFAOYSA-N	KGUJFARQLOGYHU	O=C(Nc1ccccc1C(=O)O)c1ccco1	O=C(Nc1ccccc1C(=O)O)c1ccco1	2-(furan-2-amido)benzoic acid	2-(furan-2-amido)benzoic acid;304448-91-7;2-[(Furan-2-carbonyl)-amino]-benzoic acid;2-(furan-2-carbonylamino)benzoic acid;2-(furan-2-carboxamido)benzoic acid;TimTec1_001263;Oprea1_256023;Oprea1_682531;MLS001203336;2-(furan-2-amido)benzoicacid;CHEMBL1732505;SCHEMBL15528812;HMS1537J09;HMS2813D18;STK298786;AKOS000122516;SMR000505115;2-[(furan-2-ylcarbonyl)amino]benzoic acid;CS-0219420;EU-0070354;EN300-03951;SR-01000422024;SR-01000422024-1;BRD-K13094510-001-01-4;Z56822523;F0722-5945	231.053158	1.74007	both	enammol	pluskal_enammol_5002_K19_id
JQDYHEZVDYMGHU-UHFFFAOYSA-N	JQDYHEZVDYMGHU	CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1	CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1	2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid	2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid;1266978-22-6;SCHEMBL11478920;AKOS013384329;CS-0261466;EN300-78659;2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylicacid	253.050571	1.88929	both	enammol	pluskal_enammol_5002_K19_id
FPVHLXPCDHFPPN-UHFFFAOYSA-N	FPVHLXPCDHFPPN	O=C(O)CN1Cc2ccccc2C1=O	O=C(O)CN1Cc2ccccc2C1=O	39221-42-6	39221-42-6;2-(1-oxoisoindolin-2-yl)acetic acid;2-(1-oxo-1,3-dihydro-2h-isoindol-2-yl)acetic acid;(1-Oxo-1,3-dihydro-isoindol-2-yl)-acetic acid;2-(3-oxo-1H-isoindol-2-yl)acetic acid;2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid;MFCD00664645;(1-oxo-1,3-dihydro-2h-isoindol-2-yl)acetic acid;2h-isoindole-2-acetic acid, 1,3-dihydro-1-oxo-;1,3-dhydro-1-oxo-2h-isoindole-2-acetic acid;2-(1-Oxoisoindolin-2-yl)aceticacid;2-(1-Oxo-2-isoindolinyl)acetic Acid;Bionet2_000726;Oprea1_477861;Oprea1_694365;SCHEMBL311850;DTXSID10354384;FPVHLXPCDHFPPN-UHFFFAOYSA-N;HMS1366A22;(1-Oxoisoindolin-2-yl)acetic acid;AMY21523;BBL012194;STK732047;AKOS000275047;CCG-202960;SB64218;SY062768;BB 0216378;CS-0054203;EU-0063005;FT-0603885;EN300-70527;8L-019;A18724;J-505398;F1962-0002;Z442320966;(1-oxo-1,3-dihydro-isoindol-2-yl)-acetic acid, AldrichCPR	191.058243	0.61758	both	enammol	pluskal_enammol_5002_K19_id
NXOMRIOTAYMYEW-UHFFFAOYSA-N	NXOMRIOTAYMYEW	O=C(O)Cn1nnnc1C1CC1	O=C(O)Cn1nnnc1C1CC1	2-(5-cyclopropyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid	2-(5-cyclopropyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid;1267117-83-8;2-(5-cyclopropyltetrazol-1-yl)acetic acid;AKOS014311363;CS-0263466;EN300-872798;Z1251355925	168.064725	-0.4196100000000002	both	enammol	pluskal_enammol_5002_K19_id
QCXJEYYXVJIFCE-UHFFFAOYSA-N	QCXJEYYXVJIFCE	CC(=O)Nc1ccc(C(=O)O)cc1	CC(=O)Nc1ccc(C(=O)O)cc1	4-Acetamidobenzoic acid	"4-Acetamidobenzoic acid;556-08-1;Acedoben;p-Acetamidobenzoic acid;4-(Acetylamino)benzoic acid;p-Acetylamino benzoic acid;4-Carboxyacetanilide;Benzoic acid, 4-(acetylamino)-;4-Acetylaminobenzoic acid;p-Acetoaminobenzoic acid;PAAB;N-Acetyl-p-aminobenzoic acid;p-Acetaminobenzoic acid;p-Acetylaminobenzoic acid;N-Acetyl-PABA;Para Acetamido Benzoic Acid;Acedoben [INN];Acedobene;Acedobenum;4'-Carboxyacetanilide;Acedoben-d4;Acedoben [INN-Spanish];Acedobene [INN-French];Acedobenum [INN-Latin];Benzoic acid, p-acetamido-;NSC 4002;MFCD00002534;p-AcetaMinobenzoic A;4-acetamido benzoic acid;NSC-4002;EINECS 209-114-7;UNII-04Z20NMK31;AI3-16506;DTXSID5024392;CHEBI:46171;04Z20NMK31;NCGC00090820-01;DTXCID504392;4-Acetamidobenzoicacid;""4-Acetamidobenzoic acid;N-Acetyl-PABA;4'-Carboxyacetanilide"";CAS-556-08-1;p-Carboxyacetanilide;4-'Carboxyacetanilide;4-acetamido-benzoic acid;para-acetamidobenzoic acid;ACEDOBEN [MART.];4-Acetylamino-benzoic acid;ACEDOBEN [WHO-DD];p-(acetylamino)benzoic acid;Benzoic acid, 4-acetamido-;NCIOpen2_002351;NCIOpen2_002391;NCIOpen2_002646;NCIOpen2_002848;NCIOpen2_007737;NCIOpen2_007777;Oprea1_415903;SCHEMBL24320;4-(acetylamino)-benzoic acid;MLS002415768;4-Acetamidobenzoic acid (4);4-Acetamidobenzoic acid, 98%;CHEMBL112687;p-Acetaminophenylcarboxylic acid;NSC4002;BDBM239165;HMS1715D16;HMS2269G12;HMS3264F12;Pharmakon1600-01502412;Para-acetamidobenzoic acid (PAcBA);STR03473;Tox21_111029;Tox21_200330;AC1876;NSC760374;STL137727;N-(4-Carboxyphenyl)acetic acid amide;AKOS000104745;Tox21_111029_1;CCG-213838;DB04500;LS-1367;NSC-760374;NCGC00090820-02;NCGC00090820-03;NCGC00257884-01;SMR000112099;SY028998;A0013;CS-0013043;FT-0617378;EN300-17813;8N-772;AB00375897_07;SR-01000868873;Q2823222;SR-01000868873-2;W-105553;Z57042001;F9995-0288;InChI=1/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13"	179.058243	0.90788	negative	enammol	pluskal_enammol_5002_K19_id
XDJDOAUUAREEQA-UHFFFAOYSA-N	XDJDOAUUAREEQA	CC(C)(C)CC(=O)NC1(C(=O)O)CCC1	CC(C)(C)CC(=O)NC1(C(=O)O)CCC1	AKOS016971593	AKOS016971593;Z1436302272;1-(3,3-dimethylbutanamido)cyclobutane-1-carboxylic acid	213.136493	1.5460999999999994	both	enammol	pluskal_enammol_5002_K19_id
NWGNIDQETDJEDN-UHFFFAOYSA-N	NWGNIDQETDJEDN	Cc1nn(-c2ccccc2C(=O)O)cc1	Cc1nn(-c2ccccc2C(=O)O)cc1	2-(3-methyl-1H-pyrazol-1-yl)benzoic acid	2-(3-methyl-1H-pyrazol-1-yl)benzoic acid;1020703-44-9;2-(3-methylpyrazol-1-yl)benzoic Acid;SCHEMBL9956153;AKOS000164296;2-(3-methyl-1H-pyrazol-1-yl)benzoicacid;CS-0240275;EN300-227470	202.074228	1.5794899999999998	both	enammol	pluskal_enammol_5002_K19_id
XQWSVFCDLXOTLP-UHFFFAOYSA-N	XQWSVFCDLXOTLP	COC(C)(C(=O)O)C1CC1	COC(C)(C(=O)O)C1CC1	2-cyclopropyl-2-methoxypropanoic acid	2-cyclopropyl-2-methoxypropanoic acid;1247669-87-9;2-cyclopropyl-2-methoxypropanoicacid;MFCD14635162;AKOS017417987;BS-12283;CS-0443158;EN300-218784	144.078644	0.8860999999999999	missing	enammol	pluskal_enammol_5002_K19_id
IWARIVJLIISIED-UHFFFAOYSA-N	IWARIVJLIISIED	CC1(C(=O)O)CC(O)CN1	CC1(C(=O)O)CC(O)CN1	4-Hydroxy-2-methylpyrrolidine-2-carboxylic acid	"4-Hydroxy-2-methylpyrrolidine-2-carboxylic acid;1367364-78-0;4-Hydroxy-2-methylproline #;SCHEMBL16758010;IWARIVJLIISIED-UHFFFAOYSA-N;4-Hydroxy-2-methylpyrrolidine-2-carboxylicacid;EN300-300004;4-hydroxy-2-methylpyrrolidine-2-carboxylic acid hydrochloride;1955493-30-7;""4-hydroxy-2-methylpyrrolidine-2-carboxylic acid;hydrochloride"";SCHEMBL18818355;EN300-300056;4-hydroxy-2-methylpyrrolidine-2-carboxylicacidhydrochloride"	145.073893	-0.8161	both	enammol	pluskal_enammol_5002_K20_id
ATNQFACEBKQXSB-UHFFFAOYSA-N	ATNQFACEBKQXSB	Cc1nn(-c2ccccn2)c(C)c1CC(=O)O	Cc1nn(-c2ccccn2)c(C)c1CC(=O)O	926271-74-1	926271-74-1;2-[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]acetic acid;2-(3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl)acetic acid;2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)acetic acid;[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]acetic acid;BBL031242;MFCD09043593;STL146851;AKOS000127432;VS-10344;EN300-44107;F2198-0065;2-[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]aceticacid;2-[3,5-DIMETHYL-1-(2-PYRIDYL)-1H-PYRAZOL-4-YL]ACETIC ACID	231.100777	1.1570999999999998	positive	enammol	pluskal_enammol_5002_K20_id
SGRSFFPRUYGFGN-UHFFFAOYSA-N	SGRSFFPRUYGFGN	Cc1c(C(=O)O)[nH]nc1-c1ccccc1	Cc1c(C(=O)O)[nH]nc1-c1ccccc1	4-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid	4-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid;879770-33-9;4-Methyl-5-phenyl-2H-pyrazole-3-carboxylic acid;MLS-0111563.0001;SCHEMBL570062;CHEMBL1408336;BDBM45788;cid_3156991;BBL012399;MFCD03030179;STK392460;AKOS000269221;AKOS009458600;VS-03326;BB 0219115;EN300-137187;4-methyl-3-phenyl-1H-pyrazole-5-carboxylicacid;A803081;F3250-0690;Z432102160;4-Methyl-5-phenyl-2H-pyrazole-3-carboxylic acid, AldrichCPR	202.074228	1.59388	both	enammol	pluskal_enammol_5002_K20_id
NHBKDLSKDKUGSB-UHFFFAOYSA-N	NHBKDLSKDKUGSB	Cc1ccccc1CC(N)C(=O)O	Cc1ccccc1CC(N)C(=O)O	2-Amino-3-(o-tolyl)propanoic acid	2-Amino-3-(o-tolyl)propanoic acid;22888-51-3;2-amino-3-(2-methylphenyl)propanoic acid;2-Methy-DL-Phenylalanine;L-2-Methylphenylalanine;Phenylalanine, 2-methyl-;2-METHYL-DL-PHENYLALANINE;MFCD01823323;MFCD00044971;2-Amino-3-o-tolyl-propionic acid;SCHEMBL43864;2-amino-3-o-tolylpropionic acid;O-METHYL-DL-PHENYLALANINE;2-Amino-3-(o-tolyl)propanoicacid;AKOS000196578;AKOS016843203;AKOS040764422;AB02002;AB09956;AM83411;AS-10091;SY116705;SY123030;CS-0152956;FT-0641749;FT-0659750;FT-0698052;EN300-160148;F2147-6568;2-amino-3-(2-methylphenyl)propanoic acid hydrochloride;103095-29-0;Dl-2'-methylphenylalanine hydrochloride;DL-2-ME-PHE-OH;NSC20152;XAA88851;NSC-20152;AKOS000279303;AKOS025213646;CS-0309236;2-amino-3-o-tolylpropanoic acid hydrochloride;EN300-170412;2-amino-3-(2-methylphenyl)propanoicAcidHydrochloride	179.094629	0.8399999999999999	positive	enammol	pluskal_enammol_5002_K20_id
CIYZFIWSCDKTKG-UHFFFAOYSA-N	CIYZFIWSCDKTKG	O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1	O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1	5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid	5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;832739-74-9;MFCD04967184;DTXSID401143863;BBL038982;STK312816;AKOS000305967;CS-0262750;EN300-83650;5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylicacid;5-Cyclopropyl-7-difluoromethyl-pyrazolo[1,5- a ]pyrimidine-2-carboxylic acid	253.066283	1.86416	both	enammol	pluskal_enammol_5002_K20_id
YIGJUCIFBKJXPR-UHFFFAOYSA-N	YIGJUCIFBKJXPR	O=C(O)C1=NC2=NCCCN2N1	O=C(O)C1=NC2=NCCCN2N1	4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid	4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid;1258649-77-2;4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid;AKOS005265049;EN300-68658;Z1171978787;4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylicacid;4,5,6,7-Tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid	168.064725	-0.9506	positive	enammol	pluskal_enammol_5002_K20_id
RVVSEZGJCOAUED-UHFFFAOYSA-N	RVVSEZGJCOAUED	COc1cc2c(cc1)[nH]cc2C(=O)O	COc1cc2c(cc1)[nH]cc2C(=O)O	5-Methoxy-1H-indole-3-carboxylic acid	5-Methoxy-1H-indole-3-carboxylic acid;10242-01-0;5-Methoxyindole-3-carboxylic acid;5-methoxy-3-indolecarboxylic acid;1H-INDOLE-3-CARBOXYLIC ACID, 5-METHOXY-;MFCD03265451;NSC 88877;5-methoxy-3-carboxyindole;NSC88877;SCHEMBL592889;5-Methoxyindole-3-carboxylicacid;AMY2895;DTXSID40293353;RVVSEZGJCOAUED-UHFFFAOYSA-N;NSC-88877;STK642188;AKOS000302731;AB13930;AC-6602;CS-W000793;FS-2267;FT-0630300;M2438;EN300-71417;5-methoxyindole-3-carboxylic acid, AldrichCPR;Q-101968;Z385370196	191.058243	0.92916	negative	enammol	pluskal_enammol_5002_K20_id
LULVJWNQEIPTNB-UHFFFAOYSA-N	LULVJWNQEIPTNB	CC(C)C(C)C(=O)NC1(C(=O)O)CCC1	CC(C)C(C)C(=O)NC1(C(=O)O)CCC1	1-(2,3-dimethylbutanamido)cyclobutane-1-carboxylic acid	1-(2,3-dimethylbutanamido)cyclobutane-1-carboxylic acid;1515991-76-0;AKOS019735344;EN300-959554;Z1436303257	213.136493	1.4019999999999997	both	enammol	pluskal_enammol_5002_K20_id
JOTOIXQDQQRWDI-UHFFFAOYSA-N	JOTOIXQDQQRWDI	Cc1nn(C(C)C)cc1C(=O)O	Cc1nn(C(C)C)cc1C(=O)O	1-Isopropyl-3-methyl-1H-pyrazole-4-carboxylic acid	1-Isopropyl-3-methyl-1H-pyrazole-4-carboxylic acid;113100-42-8;3-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;3-methyl-1-propan-2-ylpyrazole-4-carboxylic acid;MFCD08700649;SCHEMBL574640;JOTOIXQDQQRWDI-UHFFFAOYSA-N;STK510117;AKOS003672890;LS-04182;SY084657;CS-0134661;FT-0711853;EN300-92564;P18744;1-Isopropyl-3-methyl-pyrazole-4-carboxylic acid;1-Isopropyl-3-methyl-1H-pyrazole-4-carboxylicacid;F2169-0868;Z802540076;1-(1-methylethyl)-3-methyl-1H-pyrazole-4-carboxylic acid	168.089878	1.3612	positive	enammol	pluskal_enammol_5002_K21_id
VRODIKIAQUNGJI-UHFFFAOYSA-N	VRODIKIAQUNGJI	O=C(O)C1=NOC(c2ccccc2)C1	O=C(O)C1=NOC(c2ccccc2)C1	10313-27-6	10313-27-6;5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid;5-phenyl-4,5-dihydroisoxazole-3-carboxylic acid;3-Isoxazolecarboxylic acid, 4,5-dihydro-5-phenyl-;SCHEMBL167443;DTXSID50517597;VRODIKIAQUNGJI-UHFFFAOYSA-N;3-carboxy-5-phenyl-2-isoxazoline;MFCD10699036;STK400273;AKOS005168660;AS-68157;CS-0216551;EN300-50922;5-phenyl-4,5-dihydroisoxazole-3-carboxylicacid;4,5-dihydro-5-phenyl-3-isoxazolecarboxylic acid;A907934;5-PHENYL-4,5-DIHYDRO-3-ISOXAZOLECARBOXYLIC ACID;Z608067092	191.058243	1.53389	missing	enammol	pluskal_enammol_5002_K21_id
ZVBFIJSHWORKEY-UHFFFAOYSA-N	ZVBFIJSHWORKEY	Cc1c(C(=O)O)ccn1CC1CC1	Cc1c(C(=O)O)ccn1CC1CC1	1356821-60-7	1356821-60-7;1-(Cyclopropylmethyl)-2-methylpyrrole-3-carboxylic acid;1-(cyclopropylmethyl)-2-methyl-1h-pyrrole-3-carboxylic acid;EN300-2593816;Z1977914033	179.094629	1.7953	positive	enammol	pluskal_enammol_5002_K21_id
CMXKUAOBCUZCOQ-UHFFFAOYSA-N	CMXKUAOBCUZCOQ	Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1	Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1	2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]acetic acid	2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]acetic acid;1017423-18-5;2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetic acid;AKOS002676491;CS-0250656;EN300-51787;Z445227256;[5-methyl-1-(4-methylphenyl)-1h-1,2,3-triazol-4-yl]acetic acid;2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]aceticacid	231.100777	1.1571	both	enammol	pluskal_enammol_5002_K21_id
WVRLFWFGLWUZBD-UHFFFAOYSA-N	WVRLFWFGLWUZBD	O=C(O)C1CC12CCCc1ccccc12	O=C(O)C1CC12CCCc1ccccc12	3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-3-carboxylic acid	3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-3-carboxylic acid;1248314-77-3;spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid;SCHEMBL19041440;AKOS011676456;CS-0265043;EN300-96145;Z979743314;3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-3-carboxylicacid	202.09938	2.255780000000001	missing	enammol	pluskal_enammol_5002_K21_id
RHTLNBSAROMJMO-UHFFFAOYSA-N	RHTLNBSAROMJMO	O=C(O)c1c2OCCOc2c(Cl)cc1	O=C(O)c1c2OCCOc2c(Cl)cc1	8-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid	8-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid;66411-24-3;5-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;SCHEMBL9388924;RHTLNBSAROMJMO-UHFFFAOYSA-N;DTXSID601208788;AKOS026417824;8-chloro-1,4-benzodioxane-5-carboxylic acid;EN300-184347;8-Chloro-2,3-dihydro-1,4-benzodioxin-5-carboxylic acid;8-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylicacid;Z1509035970	214.003286	0.82987	negative	enammol	pluskal_enammol_5002_K21_id
RNANQWCCWFQRMM-UHFFFAOYSA-N	RNANQWCCWFQRMM	O=C(O)Cc1c2nc(-c3ccccc3)oc2ccc1	O=C(O)Cc1c2nc(-c3ccccc3)oc2ccc1	60723-67-3	60723-67-3;4-BENZOXAZOLEACETIC ACID, 2-PHENYL-;2-(2-PHENYLBENZOOXAZOL-4-YL)ACETIC ACID;2-(2-phenyl-1,3-benzoxazol-4-yl)acetic acid;2-Phenyl-4-benzoxazoleacetic acid;BRN 1126593;CHEMBL3275253;DTXSID10209547;EN300-1273099;2-(2-PHENYLBENZO[D]OXAZOL-4-YL)ACETIC ACID;2-(2-PHENYLBENZO[D]OXAZOL-4-YL)ACETICACID	253.073893	2.25875	positive	enammol	pluskal_enammol_5002_K21_id
MJWDEAFUSRYCFO-UHFFFAOYSA-N	MJWDEAFUSRYCFO	CNC1(C(=O)O)CCOC1	CNC1(C(=O)O)CCOC1	1341121-46-7	1341121-46-7;3-(methylamino)oxolane-3-carboxylic acid;3-(Methylamino)tetrahydrofuran-3-carboxylic acid;MFCD18333702;AKOS012640165;AS-32883;CS-0308763;3-(Methylamino)tetrahydrofuran-3-carboxylicacid;EN300-130891;Z1124555364	145.073893	-0.5505000000000004	positive	enammol	pluskal_enammol_5002_K21_id
GMQFFGPSZPLCJJ-UHFFFAOYSA-N	GMQFFGPSZPLCJJ	Cc1nn(C)c2c1c(C(=O)O)cc(C1CC1)n2	Cc1nn(C)c2c1c(C(=O)O)cc(C1CC1)n2	6-cyclopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	6-cyclopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;886503-63-5;6-cyclopropyl-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid;MFCD06739318;6-Cyclopropyl-1,3-dimethyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid;DTXSID301151053;BBL013106;STK350428;6-Cyclopropyl-1,3-dimethyl-1 H -pyrazolo[3,4- b ]pyridine-4-carboxylic acid;AKOS000263694;FS-6083;FT-0705738;EN300-26765;Z56640550;6-cyclopropyl-1,3-dimethyl-1 h-pyrazolo[3,4-b]pyridine-4-carboxylic acid;6-cyclopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid	231.100777	1.2597699999999998	both	enammol	pluskal_enammol_5002_K22_id
DQLHSFUMICQIMB-UHFFFAOYSA-N	DQLHSFUMICQIMB	Cc1ccc(CC(N)C(=O)O)cc1	Cc1ccc(CC(N)C(=O)O)cc1	4599-47-7	4599-47-7;2-Amino-3-p-tolyl-propionic acid;H-DL-Phe(4-Me)-OH;2-amino-3-(4-methylphenyl)propanoic acid;DL-4-METHYLPHENYLALANINE;4-Methy-DL-Phenylalanine;2-AMINO-3-P-TOLYLPROPANOIC ACID;H-p-Me-D-Phe-OH;DL-4-ME-PHE-OH;D-4-Methylphenylalanine;L-4-METHYLPHE;H-P-ME-PHE-OH;2-Amino-3-(p-tolyl)propanoic acid;MFCD00038575;MFCD00152137;SCHEMBL44871;4-METHYL-DL-PHENYLALANINE;MFCD05227938;AKOS000170686;AKOS016843033;AB01742;AB21662;AM83429;CS-W022741;FS-2553;HY-W042001;SY035279;SY035280;FT-0633957;FT-0647131;FT-0653319;A50212;EN300-157685;A872298;J-300420;2-amino-3-(4-methylphenyl)propanoic acid hydrochloride;91341-98-9;4313-79-5;SCHEMBL3920419;DTXSID50461248;NSC20153;NSC-20153;EN300-170414;4-Methylphenylalanine--hydrogen chloride (1/1)	179.094629	0.8399999999999999	positive	enammol	pluskal_enammol_5002_K22_id
YDVRVCCBEKXNEY-UHFFFAOYSA-N	YDVRVCCBEKXNEY	Cc1nn(-c2ccccc2)c2c1cc(C(=O)O)cn2	Cc1nn(-c2ccccc2)c2c1cc(C(=O)O)cn2	3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid	3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;926253-76-1;3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid;SCHEMBL7418912;BMB25376;AKOS000133438;EN300-37159;Z235362717;3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	253.085127	1.6992699999999998	both	enammol	pluskal_enammol_5002_K22_id
BPNNVLOEKGJJJI-UHFFFAOYSA-N	BPNNVLOEKGJJJI	NC(C(=O)O)c1cc(F)c(Cl)cc1	NC(C(=O)O)c1cc(F)c(Cl)cc1	4-Chloro-3-fluoro-DL-phenylglycine	"4-Chloro-3-fluoro-DL-phenylglycine;2-amino-2-(4-chloro-3-fluorophenyl)acetic acid;1039338-62-9;amino(4-chloro-3-fluorophenyl)acetic acid;SCHEMBL12498905;BPNNVLOEKGJJJI-UHFFFAOYSA-N;MFCD04116049;AKOS010915762;BS-12570;CS-0268741;EN300-122763;2-amino-2-(4-chloro-3-fluorophenyl)acetic acid hydrochloride;1135916-92-5;2-AMINO-2-(4-CHLORO-3-FLUOROPHENYL)ACETICACID HCL;""2-amino-2-(4-chloro-3-fluorophenyl)acetic acid;hydrochloride"";SCHEMBL2834107;OCAODCXJDZSULF-UHFFFAOYSA-N;MFCD07371462;AKOS030673882;AB32539;CS-0308500;EN300-122764;N12441;Z1696091766;2-AMINO-2-(4-CHLORO-3-FLUOROPHENYL)ACETICACIDHCL;rac-amino-(4-chloro-3-fluoro-phenyl)-acetic acid hydrochloride"	203.014934	1.50879	both	enammol	pluskal_enammol_5002_K22_id
NMGFHFUUCGHRIZ-UHFFFAOYSA-N	NMGFHFUUCGHRIZ	Cc1nn(C)c2c1cc(C(=O)O)cn2	Cc1nn(C)c2c1cc(C(=O)O)cn2	1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid	1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;19743-72-7;1,3-Dimethyl-1H-pyrazolo-[3,4-b]pyridine-5-carboxylic acid;1,3-DIMETHYLPYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID;SCHEMBL5070874;NMGFHFUUCGHRIZ-UHFFFAOYSA-N;MFCD09040553;AKOS000140587;PB10646;AS-50599;CS-0055238;EN300-27225;P10678;Z235344349;1,3-Dimethyl-1H-pyrazolo-[3,4-b]pyridine-5-carboxylicacid	191.069477	0.4370799999999998	positive	enammol	pluskal_enammol_5002_K22_id
SCKSQOIXSGPVJS-UHFFFAOYSA-N	SCKSQOIXSGPVJS	O=C(O)C1CCSCC1	O=C(O)C1CCSCC1	89489-53-2	89489-53-2;Tetrahydro-2H-thiopyran-4-carboxylic acid;thiane-4-carboxylic acid;Tetrahydrothiopyran-4-carboxylic acid;MFCD09879921;4-carboxythiane;2H-THIOPYRAN-4-CARBOXYLIC ACID, TETRAHYDRO-;SCHEMBL1024061;4-Carboxytetrahydro-2H-thiopyran;DTXSID60616242;SCKSQOIXSGPVJS-UHFFFAOYSA-N;Tetrahydrothiopyran-4-carboxylicacid;AKOS010828489;tetrahydro-thiopyran-4-carboxylic acid;PB25232;AM804512;SY019842;TS-01908;CS-0045869;FT-0688248;EN300-75808;tetrahydrothiopyran-4-carboxylic acid, AldrichCPR;J-524867;Z826531634	146.040151	1.2142	missing	enammol	pluskal_enammol_5002_K22_id
ARCSVLRWXYYGNH-UHFFFAOYSA-N	ARCSVLRWXYYGNH	O=C(O)C1COc2c(cc(F)cc2F)C1	O=C(O)C1COc2c(cc(F)cc2F)C1	6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid	6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;1528456-18-9;6,8-difluoro-3,4-dihydro-2H-chromene-3-carboxylic acid;SCHEMBL22165400;AKOS022925336;EN300-210116;Z2048914097;6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-carboxylicacid	214.044151	1.08338	negative	enammol	pluskal_enammol_5002_K22_id
GXCYGUNYRIGUQX-UHFFFAOYSA-N	GXCYGUNYRIGUQX	CC(C)C(C(=O)O)n1ccnc1	CC(C)C(C(=O)O)n1ccnc1	745001-73-4	745001-73-4;2-(1H-IMIDAZOL-1-YL)-3-METHYLBUTANOIC ACID;2-imidazol-1-yl-3-methyl-butyric acid;2-imidazol-1-yl-3-methylbutanoic acid;2-(1-Imidazolyl)-3-methylbutanoic Acid;SCHEMBL9738425;2-imidazol-1-yl-3-methylbutyric acid;AKOS000166225;AKOS022478074;EN300-97451;2-(1H-IMIDAZOL-1-YL)-3-METHYLBUTANOICACID;Z285571592	168.089878	1.1647999999999998	both	enammol	pluskal_enammol_5002_K22_id
MYKJRLCUEXNZHW-UHFFFAOYSA-N	MYKJRLCUEXNZHW	CC(C(=O)O)n1cc(Cl)c(C2CC2)n1	CC(C(=O)O)n1cc(Cl)c(C2CC2)n1	2-(4-chloro-3-cyclopropyl-1H-pyrazol-1-yl)propanoic acid	2-(4-chloro-3-cyclopropyl-1H-pyrazol-1-yl)propanoic acid;1006490-23-8;MFCD04970950;2-(4-chloro-3-cyclopropylpyrazol-1-yl)propanoic acid;2-(4-Chloro-3-cyclopropyl-pyrazol-1-yl)propanoic acid;BBL040072;STK349808;AKOS000311161;CS-0264401;EN300-92717;2-(4-chloro-3-cyclopropyl-1H-pyrazol-1-yl)propanoicacid	214.050905	2.00479	both	enammol	pluskal_enammol_5002_L3_id
WUCACZHFYJMOEM-UHFFFAOYSA-N	WUCACZHFYJMOEM	COC1(C(=O)O)CCOC1	COC1(C(=O)O)CCOC1	3-methoxyoxolane-3-carboxylic acid	3-methoxyoxolane-3-carboxylic acid;1204831-21-9;3-Methoxytetrahydrofuran-3-carboxylic acid;SCHEMBL1254874;AKOS023569319;AT31617;SB73863;3-Methoxytetrahydrofuran-3-carboxylicacid;EN300-174668	146.057909	-0.1235000000000001	negative	enammol	pluskal_enammol_5002_L3_id
DMOQHEWCUXULLO-UHFFFAOYSA-N	DMOQHEWCUXULLO	Cc1c(NCC(=O)O)c(C)ccc1	Cc1c(NCC(=O)O)c(C)ccc1	103095-36-9	"103095-36-9;Glycine, N-(2,6-dimethylphenyl)-;2-(2,6-dimethylanilino)acetic acid;2-[(2,6-dimethylphenyl)amino]acetic acid;2-((2,6-Dimethylphenyl)amino)acetic acid;2-(2,6-Dimethylphenylamino)acetic acid;(2,6-dimethylanilino)acetic acid;Oprea1_191105;(2,6-Dimethylphenyl)glycine;AE-562/12222967;N-(2,6Dimethylphenyl)glycine;2,6-dimethylanilinoacetic acid;SCHEMBL2582559;N-(2,6 Dimethylphenyl)glycine;DTXSID10356565;DMOQHEWCUXULLO-UHFFFAOYSA-N;AKOS011616658;2-((2,6-Dimethylphenyl)amino)aceticacid;CS-0279449;EN300-146784;F87707;2-[(2,6-dimethylphenyl)amino]acetic acid hydrochloride;1354963-53-3;""2-(2,6-dimethylanilino)acetic acid;hydrochloride"";AKOS025440159;EN300-90355;2-[(2,6-dimethylphenyl)amino]aceticacidhydrochloride;Z1262398548"	179.094629	1.30991	both	enammol	pluskal_enammol_5002_L3_id
IIUHZXGAQHOQSG-UHFFFAOYSA-N	IIUHZXGAQHOQSG	Cc1c(C(=O)O)cnn1C(C)C	Cc1c(C(=O)O)cnn1C(C)C	1007541-94-7	1007541-94-7;5-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1-isopropyl-5-methyl-1H-pyrazole-4-carboxylic acid;5-methyl-1-propan-2-ylpyrazole-4-carboxylic acid;SCHEMBL574416;IIUHZXGAQHOQSG-UHFFFAOYSA-N;AKOS003673000;AT10396;CS-0120143;FT-0724537;EN300-124985;5-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylicacid;Z802539828	168.089878	1.3612	positive	enammol	pluskal_enammol_5002_L3_id
UWWGTDIBDPROEH-UHFFFAOYSA-N	UWWGTDIBDPROEH	Cc1nc2c(C(=O)O)cnn2c(C)c1	Cc1nc2c(C(=O)O)cnn2c(C)c1	5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid	5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;90349-23-8;5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;MFCD01051014;Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 5,7-dimethyl-;5677-29-2;5,7-Dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylicAcid;Cambridge id 5677292;MLS000715307;SCHEMBL1422926;CHEMBL1607079;DTXSID00972218;UWWGTDIBDPROEH-UHFFFAOYSA-N;HMS2739B14;BCP31043;STK299957;AKOS000271343;AM807346;DS-18630;SMR000275286;SY026836;BB 0219113;CS-0033141;EN300-29377;VU0028274-3;A849071;5,7-dimethylpyrazolo[5,4-a]pyrimidine-3-carboxylic acid;F3250-0637;Z111781340;5,7-dimethylpyrazolo [1,5-a]pyrimidine-3-carboxylic acid	191.069477	0.6659999999999999	positive	enammol	pluskal_enammol_5002_L3_id
CXZVLXYXEQMPBU-UHFFFAOYSA-N	CXZVLXYXEQMPBU	COc1ccccc1-n1ncc(C(=O)O)c1C	COc1ccccc1-n1ncc(C(=O)O)c1C	1-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid	1-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid;241798-56-1;1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylic acid;SCHEMBL6320610;CXZVLXYXEQMPBU-UHFFFAOYSA-N;AKOS012334037;EN300-110313;1-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylicacid;5-Methyl-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxylic acid	232.084792	1.1256799999999998	positive	enammol	pluskal_enammol_5002_L3_id
WQCMQHMYKKUFTM-UHFFFAOYSA-N	WQCMQHMYKKUFTM	O=C(O)c1cc(=O)n(CC(F)F)cc1	O=C(O)c1cc(=O)n(CC(F)F)cc1	1-(2,2-difluoroethyl)-2-oxo-1,2-dihydropyridine-4-carboxylic acid	1-(2,2-difluoroethyl)-2-oxo-1,2-dihydropyridine-4-carboxylic acid;1551135-48-8;1-(2,2-difluoroethyl)-2-oxopyridine-4-carboxylic acid;BMC13548;AKOS021222890;AT13836;EN300-1703500;1-(2,2-difluoroethyl)-2-oxo-1,2-dihydropyridine-4-carboxylicacid	203.0394	1.65678	both	enammol	pluskal_enammol_5002_L3_id
KPSHQRCAIZJHRL-UHFFFAOYSA-N	KPSHQRCAIZJHRL	Cn1nc(C(=O)O)c2c(-c3ccccc3)ccnc21	Cn1nc(C(=O)O)c2c(-c3ccccc3)ccnc21	1-methyl-4-phenyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid	1-methyl-4-phenyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;1354706-24-3;1-methyl-4-phenylpyrazolo[3,4-b]pyridine-3-carboxylic acid;1-methyl-4-phenyl-1{H}-pyrazolo[3,4-{b}]pyridine-3-carboxylic acid;DTXSID901172106;MFCD24540301;STL415168;AKOS015921057;CS-0241436;EN300-232803;Z2106609215;1-methyl-4-phenyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylicacid;1H-Pyrazolo[3,4-b]pyridine-3-carboxylic acid, 1-methyl-4-phenyl-	253.085127	1.47035	positive	enammol	pluskal_enammol_5002_L3_id
BCYNNNPXILUPDU-UHFFFAOYSA-N	BCYNNNPXILUPDU	O=C(O)C1(O)CCOCC1	O=C(O)C1(O)CCOCC1	4-hydroxyoxane-4-carboxylic acid	4-hydroxyoxane-4-carboxylic acid;50289-13-9;4-Hydroxytetrahydro-2H-pyran-4-carboxylic acid;MFCD14602031;2H-Pyran-4-carboxylic acid, tetrahydro-4-hydroxy-;SCHEMBL1965437;AKOS008146672;BS-9772;SB15437;SY045084;CS-0050835;4-Hydroxytetrahydro-2H-pyran-4-carboxylicacid;EN300-69368;P16091;2H-Pyran-4-carboxylicacid,tetrahydro-4-hydroxy-(9CI);Z788000910	146.057909	-0.3875000000000002	negative	enammol	pluskal_enammol_5002_L4_id
XDMONCLSHJEVSR-UHFFFAOYSA-N	XDMONCLSHJEVSR	CCn1c(=O)c(C)nc2c1ccc(C(=O)O)c2	CCn1c(=O)c(C)nc2c1ccc(C(=O)O)c2	852933-91-6	852933-91-6;1-ethyl-3-methyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylic acid;1-Ethyl-3-methyl-2-oxo-1,2-dihydro-quinoxaline-6-carboxylic acid;1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid;SCHEMBL15709226;HMS1749M08;CJB93391;BBL011816;MFCD06650688;STK727304;AKOS000118465;WAY-650334;VS-03057;CS-0233040;EN300-13030;AB00732872-01;Z89264968;1-ethyl-3-methyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylicacid;1-ethyl-3-methyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylic acid, AldrichCPR	232.084792	1.78507	positive	enammol	pluskal_enammol_5002_L4_id
VVCAGJCSXGLCDW-UHFFFAOYSA-N	VVCAGJCSXGLCDW	O=C(O)c1c[nH]cc1-c1cn(-c2ccccc2)nc1	O=C(O)c1c[nH]cc1-c1cn(-c2ccccc2)nc1	4-(1-phenyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylic acid	4-(1-phenyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylic acid;1152964-26-5;4-(1-phenylpyrazol-4-yl)-1H-pyrrole-3-carboxylic acid;CWB96426;AKOS005866868;CS-0251069;EN300-53436;Z234893863;4-(1-phenyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylicacid	253.085127	1.94086	both	enammol	pluskal_enammol_5002_L4_id
JZRBSTONIYRNRI-UHFFFAOYSA-N	JZRBSTONIYRNRI	Cc1cc(CC(N)C(=O)O)ccc1	Cc1cc(CC(N)C(=O)O)ccc1	5472-70-8	"5472-70-8;2-Amino-3-(m-tolyl)propanoic acid;2-amino-3-m-tolyl-propionic acid;2-amino-3-(3-methylphenyl)propanoic acid;3-Methy-DL-Phenylalanine;3-METHYL-DL-PHENYLALANINE;DL-3-ME-PHE-OH;MFCD00044972;MFCD01860871;NSC14793;BENZYLLEVULINATE;(2R)-2-amino-3-(3-methylphenyl)propanoic acid;SCHEMBL42906;2283-42-3;DL-3-METHYLPHENYLALANINE;ss-m-Tolyl-a-amino-propionsaure;2-Amino-3-(m-tolyl)propanoicacid;NSC29447;MFCD05227937;NSC-14793;NSC-29447;AKOS000174493;AKOS016843161;AB02005;AB21660;AM83420;2-AMINO-3-M-TOLYLPROPANOIC ACID;AS-60876;SY106937;SY254909;CS-0153221;FT-0600326;FT-0658184;FT-0694659;A50210;EN300-160147;A870364;F2147-6573;2-Amino-3-(m-tolyl)propanoic acid (H-DL-Phe(3-Me)-OH);2-amino-3-(3-methylphenyl)propanoic acid hydrochloride;103095-94-9;2-AMINO-3-M-TOLYL-PROPIONIC ACID HCL;""2-Amino-3-(3-methylphenyl)propanoic acid;hydrochloride"";SCHEMBL16714153;2-AMINO-3-M-TOLYL-PROPIONICACIDHCL;FT-0697205;EN300-170415;N14313;Z2470414651"	179.094629	0.8399999999999996	positive	enammol	pluskal_enammol_5002_L4_id
CACYYYIWDACOAQ-UHFFFAOYSA-N	CACYYYIWDACOAQ	Cc1nn2c(C)c(C(=O)O)cnc2c1	Cc1nn2c(C)c(C(=O)O)cnc2c1	2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid	2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;175201-51-1;Pyrazolo[1,5-a]pyrimidine-6-carboxylic acid, 2,7-dimethyl-;2,7-Dimethylpyrazolo(1,5-a)pyrimidine-6-carboxylic acid;4,7-dimethylpyrazolo(1,5-a)pyrimidine-3-carboxylic acid;Maybridge1_004672;HMS554M08;SCHEMBL758308;DTXSID70371259;CACYYYIWDACOAQ-UHFFFAOYSA-N;2,7-DIMETHYLPYRAZOLO[1,5-A]PYRIMIDINE-6-CARBOXYLICACID;BBL028127;MFCD00067901;STK510281;AKOS001385509;SDCCGMLS-0066131.P001;TS-00255;CS-0080335;FT-0610753;EN300-26760;D74136;6-carboxy-2,7-dimethylpyrazolo[1,5-a]pyrimidine;W-206135	191.069477	0.6659999999999999	both	enammol	pluskal_enammol_5002_L4_id
WLAMPPWGXFXCKY-UHFFFAOYSA-N	WLAMPPWGXFXCKY	CCC(C(=O)O)n1ccc(C)n1	CCC(C(=O)O)n1ccc(C)n1	2-(3-methyl-1H-pyrazol-1-yl)butanoic acid	2-(3-methyl-1H-pyrazol-1-yl)butanoic acid;1006459-57-9;2-(3-methylpyrazol-1-yl)butanoic acid;MFCD04967815;BBL039806;STK349361;AKOS000306648;2-(3-methyl-1H-pyrazol-1-yl)butanoicacid;CS-0439660;EN300-92680;Z1198164800	168.089878	1.17251	positive	enammol	pluskal_enammol_5002_L4_id
LAJCLOGFJXURPG-UHFFFAOYSA-N	LAJCLOGFJXURPG	O=C(O)c1c(C(F)F)nc(C2CC2)o1	O=C(O)c1c(C(F)F)nc(C2CC2)o1	2-cyclopropyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid	2-cyclopropyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid;1698970-59-0;AKOS026743515;AT29277;EN300-173813;2-cyclopropyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylicacid;2-CYCLOPROPYL-4-(DIFLUOROMETHYL)OXAZOLE-5-CARBOXYLIC ACID	203.0394	2.02367	both	enammol	pluskal_enammol_5002_L4_id
SCLUCNOLZSYLLB-UHFFFAOYSA-N	SCLUCNOLZSYLLB	O=C(O)c1c2CS(=O)(=O)CCn2cc1	O=C(O)c1c2CS(=O)(=O)CCn2cc1	2377034-80-3	2377034-80-3;2,2-Dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazine-8-carboxylic acid;EN300-7444777;Z3900287884;2,2-dioxo-1H,3H,4H-2lambda6-pyrrolo[2,1-c][1,4]thiazine-8-carboxylic acid	215.025229	0.0052799999999995	missing	enammol	pluskal_enammol_5002_L4_id
VPHYPSQYMVEFCA-UHFFFAOYSA-N	VPHYPSQYMVEFCA	CC(=O)Nc1c2ccn(CC(=O)O)c2ccc1	CC(=O)Nc1c2ccn(CC(=O)O)c2ccc1	2-(4-acetamido-1H-indol-1-yl)acetic acid	2-(4-acetamido-1H-indol-1-yl)acetic acid;1573548-32-9;2-(4-acetamidoindol-1-yl)acetic acid;[4-(acetylamino)-1H-indol-1-yl]acetic acid;DTXSID401270830;BBL033463;MFCD26523113;STL373355;AKOS025248135;VS-12090;2-(4-acetamido-1H-indol-1-yl)aceticacid;1H-Indole-1-acetic acid, 4-(acetylamino)-;EN300-191901;2-[4-(ACETYLAMINO)-1H-INDOL-1-YL]ACETIC ACID	232.084792	0.8752699999999999	both	enammol	pluskal_enammol_5002_L5_id
BUZPAJGYMKBXDY-UHFFFAOYSA-N	BUZPAJGYMKBXDY	Cn1ccc(-c2n[nH]c(C(=O)O)c2)c1	Cn1ccc(-c2n[nH]c(C(=O)O)c2)c1	1379474-92-6	1379474-92-6;5-(1-methyl-1H-pyrrol-3-yl)-1H-pyrazole-3-carboxylic acid;3-(1-methyl-1H-pyrrol-3-yl)-1H-pyrazole-5-carboxylic acid;3-(1-methylpyrrol-3-yl)-1H-pyrazole-5-carboxylic acid;AKOS027196576;EN300-220908;Z2205958704	191.069477	0.6786699999999999	both	enammol	pluskal_enammol_5002_L5_id
SNWRLFUAAVAUGQ-UHFFFAOYSA-N	SNWRLFUAAVAUGQ	O=C(O)c1c(C(F)F)n(C2CC2)nn1	O=C(O)c1c(C(F)F)n(C2CC2)nn1	1861826-96-1	1861826-96-1;1-Cyclopropyl-5-(difluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;1-cyclopropyl-5-(difluoromethyl)triazole-4-carboxylic acid;AT23364;EN300-1277934;Z2059888408;1-Cyclopropyl-5-(difluoromethyl)-1H-1,2,3-triazole-4-carboxylicacid	203.050633	1.13938	negative	enammol	pluskal_enammol_5002_L5_id
FDSWYRVKZKNXJE-UHFFFAOYSA-N	FDSWYRVKZKNXJE	O=C(O)C1CCCN(Cc2ccccc2Cl)C1	O=C(O)C1CCCN(Cc2ccccc2Cl)C1	853649-08-8	853649-08-8;1-(2-chlorobenzyl)piperidine-3-carboxylic acid;1-(2-Chloro-benzyl)-piperidine-3-carboxylic acid;1-[(2-chlorophenyl)methyl]piperidine-3-carboxylic Acid;DTXSID60397842;MFCD05170985;AKOS005289528;SB44154;LS-10542;FT-0756559;1-(2-chlorobenzyl)piperidine-3-carboxylicacid;F1908-2230;Z424758002;1-(2-CHLORO-BENZYL)-PIPERIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE	253.086956	2.5818900000000005	positive	enammol	pluskal_enammol_5002_L5_id
CMRCBWYCPLBAEO-UHFFFAOYSA-N	CMRCBWYCPLBAEO	CC(Cc1ccnn1C)C(=O)O	CC(Cc1ccnn1C)C(=O)O	1516286-15-9	1516286-15-9;2-Methyl-3-(2-methylpyrazol-3-yl)propanoic acid;2-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanoic acid;AKOS019576800;EN300-1852514	168.089878	0.6285900000000002	positive	enammol	pluskal_enammol_5002_L5_id
MMAIBGHDBYQYDI-UHFFFAOYSA-N	MMAIBGHDBYQYDI	O=C(O)c1cc2c(cco2)[nH]1	O=C(O)c1cc2c(cco2)[nH]1	4H-Furo[3,2-b]pyrrole-5-carboxylic acid	4H-Furo[3,2-b]pyrrole-5-carboxylic acid;67268-37-5;SEP-227900;NPA5DYB93P;4H-Furo[3,2-b]pyrrole-5-carboxylicacid;CHEMBL492591;MFCD07368660;4H-Furo(3,2-b)pyrrole-5-carboxylic acid;SUN;UNII-NPA5DYB93P;SCHEMBL679809;5-carboxyfuro[3,2-b]pyrrole;BDBM31147;DTXSID60427996;MMAIBGHDBYQYDI-UHFFFAOYSA-N;5-carboxyfuro[3,2-b]pyrrole, 1;BBL012139;STK894043;AKOS005141677;AKOS040759467;AS-5468;CCG-358158;SY143831;CS-0071406;FT-0678207;EN300-114402;A867307;4H-furo[3,2-b]pyrrole-5-carboxylic acid, AldrichCPR;Q27454870;F2158-1433;Z1198172211;4P5	151.026943	0.97597	negative	enammol	pluskal_enammol_5002_L5_id
OWJWPDFSPYKDDA-UHFFFAOYSA-N	OWJWPDFSPYKDDA	CC(C(=O)O)C(N)c1ccccc1	CC(C(=O)O)C(N)c1ccccc1	180264-91-9	"180264-91-9;3-amino-2-methyl-3-phenylpropanoic acid;SCHEMBL804233;AKOS006278575;3-amino-2-methyl-3-phenylpropanoicacid;EN300-94388;3-amino-2-methyl-3-phenylpropanoic acid hydrochloride;180182-02-9;""3-amino-2-methyl-3-phenylpropanoic acid;hydrochloride"";SCHEMBL5860905;CS-0264804;EN300-94616;3-amino-2-methyl-3-phenylpropanoicacidhydrochloride;Z1272096620"	179.094629	1.35239	positive	enammol	pluskal_enammol_5002_L5_id
GACMYIIYUYPQJN-UHFFFAOYSA-N	GACMYIIYUYPQJN	O=C(O)CNC(=O)c1cc(F)c(F)cc1	O=C(O)CNC(=O)c1cc(F)c(F)cc1	2-[(3,4-difluorophenyl)formamido]acetic acid	2-[(3,4-difluorophenyl)formamido]acetic acid;315707-69-8;2-[(3,4-difluorobenzoyl)amino]acetic Acid;Oprea1_543854;SCHEMBL342843;GACMYIIYUYPQJN-UHFFFAOYSA-N;STK967767;2-(3,4-difluorobenzamido)acetic acid;AKOS000125729;N-[(3,4-difluorophenyl)carbonyl]glycine;2-[(3,4-difluorophenyl)formamido]aceticacid;CS-0250729;EN300-52039;Z57249053	215.0394	0.72449	negative	enammol	pluskal_enammol_5002_L5_id
RYVUQGFVQHXYKQ-UHFFFAOYSA-N	RYVUQGFVQHXYKQ	Cc1cc2c(cc1)c(=O)c(C(=O)O)c[nH]2	Cc1cc2c(cc1)c(=O)c(C(=O)O)c[nH]2	4-HYDROXY-7-METHYLQUINOLINE-3-CARBOXYLIC ACID	4-HYDROXY-7-METHYLQUINOLINE-3-CARBOXYLIC ACID;51726-77-3;256923-25-8;7-methyl-4-oxo-1H-quinoline-3-carboxylic Acid;AKOS BB-8877;4-HYDROXY-7-METHYL-3-QUINOLINECARBOXYLIC ACID;7-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;3-Quinolinecarboxylic acid, 1,4-dihydro-7-methyl-4-oxo-;SCHEMBL2974546;RYVUQGFVQHXYKQ-UHFFFAOYSA-N;BCA72677;MFCD09035948;AKOS004117890;AKOS028112313;AB49452;CS-0231568;FT-0730904;4-Hydroxy-7-methyl-quinoline-3-carboxylic acid;EN300-108878;4-HYDROXY-7-METHYLQUINOLINE-3-CARBOXYLICACID;Z2234185613	203.058243	1.89677	both	enammol	pluskal_enammol_5002_L6_id
KRLHQJCOCRCHJJ-ZJUUUORDSA-N	KRLHQJCOCRCHJJ	CCN1C(=O)COC(C(=O)O)C1c1ccnn1C	CCN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccnn1C	2044705-46-4	2044705-46-4;(2S,3R)-4-ethyl-3-(1-methyl-1H-pyrazol-5-yl)-5-oxomorpholine-2-carboxylic acid;(2S,3R)-4-ethyl-3-(2-methylpyrazol-3-yl)-5-oxomorpholine-2-carboxylic acid;rac-(2R,3S)-4-ethyl-3-(1-methyl-1H-pyrazol-5-yl)-5-oxomorpholine-2-carboxylic acid, trans;rel-(2S,3R)-4-ethyl-3-(1-methyl-1H-pyrazol-5-yl)-5-oxomorpholine-2-carboxylic acid;AKOS034816692;EN300-323299;Z2690049502;rac-(2R,3S)-4-ethyl-3-(1-methyl-1H-pyrazol-5-yl)-5-oxomorpholine-2-carboxylic acid;2307753-12-2	253.106256	-0.2616100000000001	both	enammol	pluskal_enammol_5002_L6_id
WVHMKGAITREJPV-UHFFFAOYSA-N	WVHMKGAITREJPV	CCC(C(=O)O)n1cc(C)cn1	CCC(C(=O)O)n1cc(C)cn1	2-(4-methyl-1H-pyrazol-1-yl)butanoic acid	2-(4-methyl-1H-pyrazol-1-yl)butanoic acid;1172375-78-8;2-(4-methylpyrazol-1-yl)butanoic acid;MFCD09859253;STK352955;AKOS005168374;2-(4-methyl-1H-pyrazol-1-yl)butanoicacid;CS-0264316;EN300-92578;Z600430844	168.089878	1.17251	both	enammol	pluskal_enammol_5002_L6_id
XLYPCKBOJBGJEB-UHFFFAOYSA-N	XLYPCKBOJBGJEB	O=C(O)c1ccc(C(F)(F)F)o1	O=C(O)c1ccc(C(F)(F)F)o1	56286-73-8	56286-73-8;5-(trifluoromethyl)furan-2-carboxylic acid;5-(trifluoromethyl)-2-furoic acid;5-(Trifluoromethyl)-2-furancarboxylic acid;MFCD00525578;Maybridge1_007043;2-Furancarboxylic acid, 5-(trifluoromethyl)-;SCHEMBL1434936;HMS561I03;DTXSID50380546;AKOS006228276;FS-2320;SB61841;5-trifluoromethylfuran-2-carboxylic acid;5-trifluoromethyl-furan-2-carboxylic acid;SY022832;CS-0093533;FT-0619747;EN300-54798;I10055;5-(TRIFLUOROMETHYL)-2-FUROIC ACID, 97;A852885;Z815704852	180.003429	1.88718	negative	enammol	pluskal_enammol_5002_L6_id
HJWBNUQVZJTJIV-UHFFFAOYSA-N	HJWBNUQVZJTJIV	Cc1c(CC(=O)O)cccn1	Cc1c(CC(=O)O)cccn1	2-(2-methylpyridin-3-yl)acetic acid	"2-(2-methylpyridin-3-yl)acetic acid;179626-66-5;(2-methylpyridin-3-yl)acetic acid;SCHEMBL575046;HJWBNUQVZJTJIV-UHFFFAOYSA-N;2-(2-methyl-3-pyridyl)acetic acid;2-(2-methylpyridin-3-yl)aceticacid;AKOS006313767;SB12512;TS-01992;CS-0183578;EN300-208926;2-(2-methylpyridin-3-yl)acetic acid hydrochloride;1803588-35-3;""2-(2-methylpyridin-3-yl)acetic acid;hydrochloride"";SCHEMBL3725590;EN300-209110;2-(2-methylpyridin-3-yl)aceticacidhydrochloride;Z2050687800"	151.063329	0.9077	positive	enammol	pluskal_enammol_5002_L6_id
RHKNYUITXQMCRB-UHFFFAOYSA-N	RHKNYUITXQMCRB	Cc1nc2ccccc2c(=O)n1CCC(=O)O	Cc1nc2ccccc2c(=O)n1CCC(=O)O	3-(2-METHYL-4-OXO-4H-QUINAZOLIN-3-YL)-PROPIONIC ACID	3-(2-METHYL-4-OXO-4H-QUINAZOLIN-3-YL)-PROPIONIC ACID;65452-93-9;3-(2-methyl-4-oxoquinazolin-3(4H)-yl)propanoic acid;3-(2-methyl-4-oxoquinazolin-3-yl)propanoic acid;3-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid;DTXSID10876758;STK319999;AKOS000103978;CS-0282439;EN300-32041;4-OXO-3-QUINAZOLINEPROPIONIC ACID,2-METHYL;3-(2-methyl-4-oxoquinazolin-3(4H)-yl)propanoicacid;Z327331540	232.084792	1.59638	both	enammol	pluskal_enammol_5002_L6_id
GKFLIRAXEAGJGO-UHFFFAOYSA-N	GKFLIRAXEAGJGO	O=C(O)CNC(=O)c1c(F)cccc1F	O=C(O)CNC(=O)c1c(F)cccc1F	66648-38-2	66648-38-2;2-[(2,6-difluorobenzoyl)amino]acetic Acid;Glycine, N-(2,6-difluorobenzoyl)-;2-[(2,6-difluorophenyl)formamido]acetic acid;2,6-Difluorohippuric acid;Oprea1_716422;CHEMBL459228;DTXSID50383911;2-(2,6-Difluorobenzamido)aceticacid;MFCD00218151;2-(2,6-Difluorobenzamido)acetic acid;AKOS000150109;CCG-235771;MS-3050;CS-0234419;EN300-141712;Z85886800	215.0394	0.7244900000000002	both	enammol	pluskal_enammol_5002_L6_id
RMHVKUAVGSFBTE-UHFFFAOYSA-N	RMHVKUAVGSFBTE	Cc1nn(C)c2c1ccc(C(=O)O)n2	Cc1nn(C)c2c1ccc(C(=O)O)n2	1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylic acid	1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylic acid;1339529-36-0;1,3-dimethylpyrazolo[3,4-b]pyridine-6-carboxylic acid;AKOS010394615;EN300-52777;Z759294492;1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylicacid	191.069477	0.4370799999999998	positive	enammol	pluskal_enammol_5002_L6_id
VOHJZGOPODQGPB-UHFFFAOYSA-N	VOHJZGOPODQGPB	Cn1c(CCC(=O)O)nc(=O)c2ccccc21	Cn1c(CCC(=O)O)nc(=O)c2ccccc21	730957-01-4	730957-01-4;3-(1-Methyl-4-oxo-1,4-dihydro-quinazolin-2-yl)-propionic acid;3-(1-methyl-4-oxo-1,4-dihydroquinazolin-2-yl)propanoic acid;3-(1-methyl-4-oxoquinazolin-2-yl)propanoic acid;AKOS000116974;EN300-07029;AB00721786-01;Z56946905;3-(1-methyl-4-oxo-1,4-dihydroquinazolin-2-yl)propanoicacid	232.084792	1.36746	both	enammol	pluskal_enammol_5002_L7_id
KDBCAWAGTHKQEM-UHFFFAOYSA-N	KDBCAWAGTHKQEM	O=C(O)c1cn2CCCc2c1	O=C(O)c1cn2CCCc2c1	SCHEMBL21570231	SCHEMBL21570231;1509635-59-9;6,7-dihydro-5H-pyrrolizine-2-carboxylic acid;2,3-DIHYDRO-1H-PYRROLIZINE-6-CARBOXYLIC ACID;AT13241;EN300-1425906;Z2732461043	151.063329	1.02308	positive	enammol	pluskal_enammol_5002_L7_id
WDSKWGVIEZTCJA-UHFFFAOYSA-N	WDSKWGVIEZTCJA	Cn1ccc(C(C)(C)C(=O)O)n1	Cn1ccc(C(C)(C)C(=O)O)n1	1701770-32-2	"1701770-32-2;2-methyl-2-(1-methyl-1H-pyrazol-3-yl)propanoic acid;EN300-1137845;2-methyl-2-(1-methyl-1H-pyrazol-3-yl)propanoicacid;2-methyl-2-(1-methyl-1H-pyrazol-3-yl)propanoic acid hydrochloride;2172251-35-1;""2-methyl-2-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride"";starbld0015270;AKOS034130798;EN300-1440162;Z3024739255"	168.089878	0.72759	positive	enammol	pluskal_enammol_5002_L7_id
MBHYBSDKDMRZAA-UHFFFAOYSA-N	MBHYBSDKDMRZAA	Cc1cc2c(cc1)[nH]cc(C(=O)O)c2=O	Cc1cc2c(cc1)[nH]cc(C(=O)O)c2=O	4-hydroxy-6-methylquinoline-3-carboxylic acid	4-hydroxy-6-methylquinoline-3-carboxylic acid;35973-18-3;51726-39-7;6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;4-Hydroxy-6-methyl-quinoline-3-carboxylic acid;6-methyl-4-oxo-1H-quinoline-3-carboxylic acid;MFCD00454147;MFCD01817588;NSC77103;4-Hydroxy-6-methylquinoline-3-carboxylicacid;Cambridge id 5509559;Cambridge id 5876278;ASISCHEM C52002;Oprea1_672088;Oprea1_718643;4-HYDROXY-6-METHYL-3-QUINOLINECARBOXYLIC ACID;CHEMBL217067;SCHEMBL2610117;6-Methyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid;SCHEMBL12786944;DTXSID60291679;BCA72639;NSC-77103;STK984503;STL140272;AKOS000272977;AKOS002346010;AB06027;BS-4127;CCG-105908;SB69307;BB 0221364;CS-0166685;CS-0368425;EU-0070794;FT-0618669;FT-0703468;EN300-87146;4-Hydroxy-6-methyl-quinoline-3-carboxylic  acid;AB00100056-01;AB00682593-01;SR-01000425952;J-515506;J-518898;J-650133;SR-01000425952-1;Z57275697;6-Methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, AldrichCPR;111427-64-6	203.058243	1.89677	both	enammol	pluskal_enammol_5002_L7_id
ZZMSDLWVAMNVOD-UHFFFAOYSA-N	ZZMSDLWVAMNVOD	O=C(O)C1CCCN1c1ccccc1	O=C(O)C1CCCN1c1ccccc1	1-phenylpyrrolidine-2-carboxylic acid	1-phenylpyrrolidine-2-carboxylic acid;1252657-81-0;139983-29-2;(2s,3r)-phenylproline;SCHEMBL630857;CAC65781;1-phenylpyrrolidine-2-carboxylicacid;AKOS022844564;CS-0080804;EN300-183735;F88465;F2167-0785;Z1416174150	191.094629	1.35939	positive	enammol	pluskal_enammol_5002_L7_id
SEGCCVWBSJDCJA-UHFFFAOYSA-N	SEGCCVWBSJDCJA	CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C	CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C	AKOS015823345	AKOS015823345;Z1295712058;1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-4-carboxylic acid	253.167794	1.9918	both	enammol	pluskal_enammol_5002_L7_id
OSRPSNRZOFWYFX-UHFFFAOYSA-N	OSRPSNRZOFWYFX	O=C(O)c1noc2c1CCc1ccccc1-2	O=C(O)c1noc2c1CCc1ccccc1-2	4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxylic acid	4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxylic acid;26664-02-8;4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxylic acid;SCHEMBL11902861;OSRPSNRZOFWYFX-UHFFFAOYSA-N;BBA66402;AKOS002666808;EN300-651172;4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxylicacid;4H,5H-naphtho[2,1-d][1,2]oxazole-3-carboxylic acid;Z1405508266	215.058243	1.5942499999999995	positive	enammol	pluskal_enammol_5002_L7_id
IXSTVBXPFWEXBU-UHFFFAOYSA-N	IXSTVBXPFWEXBU	O=C(O)c1c2occc2c(F)cc1	O=C(O)c1c2occc2c(F)cc1	4-Fluorobenzofuran-7-carboxylic acid	4-Fluorobenzofuran-7-carboxylic acid;1823956-50-8;4-fluoro-1-benzofuran-7-carboxylic acid;4-Fluorobenzofuran-7-carboxylicacid;E93209;EN300-761169	180.022272	1.78697	missing	enammol	pluskal_enammol_5002_L7_id
JPZXHKDZASGCLU-LBPRGKRZSA-N	JPZXHKDZASGCLU	NC(Cc1cc2ccccc2cc1)C(=O)O	N[C@@H](Cc1cc2ccccc2cc1)C(=O)O	3-(2-Naphthyl)-L-alanine	3-(2-Naphthyl)-L-alanine;58438-03-2;(S)-2-Amino-3-(naphthalen-2-yl)propanoic acid;l-2-naphthylalanine;2-naphthylalanine;H-2-Nal-OH;L-3-(2-Naphthyl)-alanine;BETA-(2-NAPHTHYL)-ALANINE;(2S)-2-amino-3-naphthalen-2-ylpropanoic acid;(2S)-2-amino-3-(2-naphthyl)propanoic acid;(s)-2-amino-3-naphthalen-2-yl-propionic acid;W425Q6KV9R;NAL;L-3-(2-NAPHTHYL)ALANINE;MFCD00066087;(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid;beta-2-naphthyl-l-alanine;L-beta-(2-Naphthyl)alanine;UNII-W425Q6KV9R;2-naphthalanine;H-Ala(2-Naph)-OH;3-(2-Naphthyl)alanine;H-L-2Nal-OH;3-Naphthalen-2-ylalanine;(2S)-2-amino-3-(2-naphthyl)propionic acid;2-Naphthalenepropanoic acid, a-amino-, (aS)-;SCHEMBL93303;CHEMBL1234619;DTXSID20973984;JPZXHKDZASGCLU-LBPRGKRZSA-N;BCP11553;.BETA.-2-NAPHTHYL-L-ALANINE;(S)-3-(2-NAPHTHYL)ALANINE;AKOS016843689;AC-9935;AM83702;CS-W008379;DB01766;HY-W008379;L-.BETA.-(2-NAPHTHYL)ALANINE;AS-11747;J353.121J;(S)-alpha-Amino-2-naphthalenepropionic Acid;N0646;EN300-199833;2-Naphthalenepropanoic acid, alpha-amino-, (alphaS)-;Q27092918;2-NAPHTHALENEPROPANOIC ACID, .ALPHA.-AMINO-, (S)-;2-NAPHTHALENEPROPANOIC ACID, .ALPHA.-AMINO-, (.ALPHA.S)-;(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid (non-preferred name)	215.094629	1.31107	positive	enammol	pluskal_enammol_5002_L8_id
DEFZUURSKGISKF-UHFFFAOYSA-N	DEFZUURSKGISKF	CC(C)(C(=O)O)n1cc(-c2ccccn2)nn1	CC(C)(C(=O)O)n1cc(-c2ccccn2)nn1	2138521-56-7	2138521-56-7;2-methyl-2-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]propanoic acid;2-Methyl-2-(4-pyridin-2-yltriazol-1-yl)propanoic acid;2-Methyl-2-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl)propanoic acid;starbld0011845;EN300-1073072	232.096026	0.7797799999999999	both	enammol	pluskal_enammol_5002_L8_id
XGVHEWXQCHPBQD-UHFFFAOYSA-N	XGVHEWXQCHPBQD	O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1	O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1	AKOS015374341	AKOS015374341;Z1270060962;3-cycloheptaneamidocyclopentane-1-carboxylic acid	253.167794	2.3263	both	enammol	pluskal_enammol_5002_L8_id
BDRDAUXEHDELHS-UHFFFAOYSA-N	BDRDAUXEHDELHS	O=C(O)c1c(C2CC2)[nH]nc1	O=C(O)c1c(C2CC2)[nH]nc1	870704-26-0	870704-26-0;5-cyclopropyl-1h-pyrazole-4-carboxylic acid;3-Cyclopropylpyrazole-4-carboxylic acid;3-cyclopropyl-1H-pyrazole-4-carboxylic acid;5-cyclopropyl-1H-pyrazole-4-carboxylicacid;SCHEMBL2214727;SCHEMBL21816205;AMY4805;DTXSID60584573;BDRDAUXEHDELHS-UHFFFAOYSA-N;VJB70426;MFCD06798101;AKOS009185855;AKOS022475311;AS-48438;3-cyclopropyl-1H-pyrazole-4-carboxylicacid;CS-0139255;3-Cyclopropylpyrazole-4-carboxylic acid, 96%;3-CYCLOPROPYLPYRAZOLE-4-CARBOXYLICACID;EN300-121101;F30997;Z335447560	152.058577	0.8758799999999998	positive	enammol	pluskal_enammol_5002_L8_id
ATVWVNCCIAXRMZ-UHFFFAOYSA-N	ATVWVNCCIAXRMZ	O=C(O)c1coc2c1ccc(F)c2	O=C(O)c1coc2c1ccc(F)c2	1393561-25-5	1393561-25-5;6-Fluorobenzofuran-3-carboxylic acid;6-FLUORO-1-BENZOFURAN-3-CARBOXYLIC ACID;SCHEMBL23359886;6-Fluorobenzofuran-3-carboxylicacid;AKOS022911207;AB77115;AS-64305;CS-0094209;EN300-194753;Y13506;Z1551924183	180.022272	1.78697	negative	enammol	pluskal_enammol_5002_L8_id
PDDMXZJKQIWUNQ-UHFFFAOYSA-N	PDDMXZJKQIWUNQ	Cc1cc(-c2noc(C(=O)O)c2)ccc1	Cc1cc(-c2noc(C(=O)O)c2)ccc1	3-(3-methylphenyl)-1,2-oxazole-5-carboxylic acid	3-(3-methylphenyl)-1,2-oxazole-5-carboxylic acid;901926-44-1;3-(m-Tolyl)isoxazole-5-carboxylic acid;starbld0011878;EN300-380455;Z369737608	203.058243	1.85878	negative	enammol	pluskal_enammol_5002_L8_id
ARJKQIWTIXNRAC-UHFFFAOYSA-N	ARJKQIWTIXNRAC	Cc1nn(CC(C)C(=O)O)cc1	Cc1nn(CC(C)C(=O)O)cc1	2-Methyl-3-(3-methyl-pyrazol-1-yl)-propionic acid	2-Methyl-3-(3-methyl-pyrazol-1-yl)-propionic acid;371212-60-1;2-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanoic acid;2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid;BAS 02082622;MLS000703392;SCHEMBL2449768;CHEMBL1884537;HMS1676C15;HMS2662O09;MFCD02732635;STK996466;AKOS000510884;AKOS016341068;SMR000273856;BB 0219946;CS-0246044;EN300-315547;2-methyl-3-(3-methylpyrazol-1-yl)propionic acid;Z1198160947;2-methyl-3-(3-methyl-pyrazol-1-yl)-propionic acid, AldrichCPR	168.089878	0.85751	positive	enammol	pluskal_enammol_5002_L8_id
XJJVZQAVNSNXPG-UHFFFAOYSA-N	XJJVZQAVNSNXPG	Cc1c2CCNC(C(=O)O)c2ccc1	Cc1c2CCNC(C(=O)O)c2ccc1	5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid	"5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;1355004-63-5;AKOS013793050;EN300-146907;5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylicacid;5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride;1354951-10-2;""5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride"";AKOS026743850;EN300-91681;Z1262396064;5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylicacidhydrochloride"	191.094629	1.1022899999999998	positive	enammol	pluskal_enammol_5002_L8_id
FDHVMZWQPQMDSU-UHFFFAOYSA-N	FDHVMZWQPQMDSU	O=C(O)C1CSc2ccccc21	O=C(O)C1CSc2ccccc21	19156-56-0	19156-56-0;2,3-dihydro-1-benzothiophene-3-carboxylic acid;2,3-Dihydrobenzo[b]thiophene-3-carboxylic acid;AKOS023400892;CS-0261896;2,3-Dihydrobenzo[b]thiophene-3-carboxylicacid;EN300-80468;A924649;Z1222331919	180.0245	1.79778	missing	enammol	pluskal_enammol_5002_L9_id
VDEMEKSASUGYHM-UHFFFAOYSA-N	VDEMEKSASUGYHM	O=C(O)C1NCCC1c1ccccc1	O=C(O)C1NCCC1c1ccccc1	3-phenylpyrrolidine-2-carboxylic Acid	3-phenylpyrrolidine-2-carboxylic Acid;3005-68-3;3-phenylproline;3-Phenylpyrrolidine-2-carboxylicacid;3-Phenyl-D,L-proline;SCHEMBL199461;VDEMEKSASUGYHM-UHFFFAOYSA-N;BBL100186;MFCD01191420;STL553538;AKOS016003713;SY225513;FT-0646871;EN300-131172;N14347;3-Phenylpyrrolidine-2-carboxylic acid (H-DL-Pro(3-Ph)-OH)	191.094629	1.1619899999999996	positive	enammol	pluskal_enammol_5002_L9_id
WNUBVYORKDRRHI-UHFFFAOYSA-N	WNUBVYORKDRRHI	O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1	O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1	Oprea1_018180	Oprea1_018180;SCHEMBL6238149;AKOS014790672;Z1263583846;1-{[(4-chlorophenyl)carbamoyl]amino}cyclopropane-1-carboxylic acid	254.04582	1.6980899999999997	both	enammol	pluskal_enammol_5002_L9_id
OHBRTJHNLZMLEC-UHFFFAOYSA-N	OHBRTJHNLZMLEC	COc1c(C(=O)O)cnc2ccccc12	COc1c(C(=O)O)cnc2ccccc12	4-methoxyquinoline-3-carboxylic acid	4-methoxyquinoline-3-carboxylic acid;74557-74-7;SCHEMBL10337231;DTXSID201290024;4-methoxyquinoline-3-carboxylicacid;4-Methoxy-3-quinolinecarboxylic acid;AKOS007930865;EN300-97002	203.058243	0.99606	both	enammol	pluskal_enammol_5002_L9_id
LHTWJUIAWGJWTN-UHFFFAOYSA-N	LHTWJUIAWGJWTN	CCc1c(C(=O)O)c2ccccc2nc1C	CCc1c(C(=O)O)c2ccccc2nc1C	3-ethyl-2-methylquinoline-4-carboxylic acid	3-ethyl-2-methylquinoline-4-carboxylic acid;854860-59-6;SCHEMBL14595374;DTXSID401255064;AKOS020168978;4-Quinolinecarboxylic acid, 3-ethyl-2-methyl-;Z1463930639	215.094629	2.21127	both	enammol	pluskal_enammol_5002_L9_id
RDTNGZBVMDDUJF-UHFFFAOYSA-N	RDTNGZBVMDDUJF	Cc1cc(C(=O)O)c(C)nn1	Cc1cc(C(=O)O)c(C)nn1	3,6-dimethylpyridazine-4-carboxylic acid	3,6-dimethylpyridazine-4-carboxylic acid;1017485-56-1;3,6-Dimethyl-4-pyridazinecarboxylic acid;SCHEMBL104257;AKOS006279490;3,6-dimethylpyridazine-4-carboxylicacid;EN300-94774	152.058577	0.62751	both	enammol	pluskal_enammol_5002_L9_id
NKTYLFMWIMKAKT-UHFFFAOYSA-N	NKTYLFMWIMKAKT	Cc1n[nH]c(C)c1CCC(=O)O	Cc1n[nH]c(C)c1CCC(=O)O	3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid	3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;890625-93-1;3-(3,5-Dimethyl-1H-pyrazol-4-yl)-propionic acid;3-(3,5-dimethyl-1 h-pyrazol-4-yl)-propionic acid;3,5-Dimethyl-1H-pyrazole-4-propanoic acid;1H-Pyrazole-4-propanoicacid, 3,5-dimethyl-;ChemDiv2_003490;DTXSID30354543;NKTYLFMWIMKAKT-UHFFFAOYSA-N;HMS1378O14;BBL012409;MFCD03030172;STK501292;AKOS000264091;VS-03332;BB 0219204;EU-0099680;FT-0678711;EN300-11805;VU0151577-1;1H-Pyrazole-4-propanoic acid, 3,5-dimethyl-;A861322;SR-01000595324;SR-01000595324-1;Z57985394;F0918-7942	168.089878	0.87961	positive	enammol	pluskal_enammol_5002_L9_id
SNQIOWXZSAAIRD-UHFFFAOYSA-N	SNQIOWXZSAAIRD	O=C(O)c1c(Cl)ccc(-c2ccccn2)c1	O=C(O)c1c(Cl)ccc(-c2ccccn2)c1	2-chloro-5-(pyridin-2-yl)benzoic acid	2-chloro-5-(pyridin-2-yl)benzoic acid;1143024-51-4;2-chloro-5-pyridin-2-ylbenzoic acid;SCHEMBL1785035;SNQIOWXZSAAIRD-UHFFFAOYSA-N;AKOS012989783;2-chloro-5-(pyridin-2-yl)benzoicacid;CS-0224118;EN300-117851;Z1143356085	233.024356	2.665470000000001	both	enammol	pluskal_enammol_5002_L9_id
JOVFIISAKDMWDA-UHFFFAOYSA-N	JOVFIISAKDMWDA	C=CCn1ccnc1C(=O)O	C=CCn1ccnc1C(=O)O	CHEMBL5195032	"CHEMBL5195032;sodium 1-(prop-2-en-1-yl)-1H-imidazole-2-carboxylate;1172703-11-5;""sodium;1-prop-2-enylimidazole-2-carboxylate"";AKOS026727523;CS-0248695;EN300-41060;sodium1-(prop-2-en-1-yl)-1H-imidazole-2-carboxylate;Z415659654"	152.058577	0.7125899999999998	positive	enammol	pluskal_enammol_5002_L10_id
YDAUCZLFEXQTRK-UHFFFAOYSA-N	YDAUCZLFEXQTRK	CCC(C)n1ccc(C(=O)O)n1	CCC(C)n1ccc(C(=O)O)n1	1006451-21-3	1006451-21-3;1-(butan-2-yl)-1H-pyrazole-3-carboxylic acid;1-(sec-Butyl)-1H-pyrazole-3-carboxylic acid;1-SEC-BUTYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;1-butan-2-ylpyrazole-3-carboxylic acid;MFCD06805219;BBL040286;STK350113;AKOS000308832;1-(sec-Butyl)-1H-pyrazole-3-carboxylicacid;CS-0261195;EN300-77602	168.089878	1.49759	positive	enammol	pluskal_enammol_5002_L10_id
PNKYIZBUGAZUHQ-UHFFFAOYSA-N	PNKYIZBUGAZUHQ	O=C(O)COc1c2ncccc2ccc1	O=C(O)COc1c2ncccc2ccc1	5326-89-6	5326-89-6;(Quinolin-8-yloxy)-acetic acid;2-(quinolin-8-yloxy)acetic acid;2-quinolin-8-yloxyacetic acid;(quinolin-8-yloxy)acetic acid;(8-Quinolyloxy)acetic acid;(8-quinolinyloxy)acetic acid;NSC4082;Oprea1_039719;SCHEMBL45506;2-(quinolin-8-yloxy)aceticacid;CHEMBL5075307;DTXSID60277771;PNKYIZBUGAZUHQ-UHFFFAOYSA-N;NSC-4082;BBL019141;MFCD00454899;STK522205;AKOS000103434;SB71261;VS-06882;(quinolin-8-yloxy)-acetic acid, AldrichCPR;BB 0238640;EN300-06310;AE-641/04193050;Z1665253539	203.058243	0.8073699999999999	positive	enammol	pluskal_enammol_5002_L10_id
YIBFHACHZMITLP-UHFFFAOYSA-N	YIBFHACHZMITLP	O=C(O)c1cc(Oc2ccccc2F)ncc1	O=C(O)c1cc(Oc2ccccc2F)ncc1	4-pyridinecarboxylic acid,2-(2-fluorophenoxy)-	4-pyridinecarboxylic acid,2-(2-fluorophenoxy)-;1019456-75-7;2-(2-fluorophenoxy)pyridine-4-carboxylic acid;2-(2-Fluorophenoxy)isonicotinic acid;AKOS000205785;CS-0259903;EN300-7433245;Z285779994	233.048821	1.7316699999999998	both	enammol	pluskal_enammol_5002_L10_id
SFGVPLNDFUJNBV-UHFFFAOYSA-N	SFGVPLNDFUJNBV	CC1(C)CC1(C(=O)O)c1cccc(C#N)c1	CC1(C)CC1(C(=O)O)c1cccc(C#N)c1	2228233-09-6	2228233-09-6;1-(3-Cyanophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;EN300-1775948	215.094629	2.20116	negative	enammol	pluskal_enammol_5002_L10_id
BUAVPRGEIAVFBF-UHFFFAOYSA-N	BUAVPRGEIAVFBF	O=C(O)CC1NCCc2ccccc21	O=C(O)CC1NCCc2ccccc21	105400-81-5	"105400-81-5;(1,2,3,4-Tetrahydroisoquinoline-1-yl)acetic acid;(1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetic acid;2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid;2-(1,2,3,4-tetrahydro-1-isoquinolinyl)acetic acid;1,2,3,4-Tetrahydroisoquinoline-1-acetic acid;1,2,3,4-tetrahydroisoquinolin-1-ylacetic acid;MFCD00215024;Oprea1_447749;Oprea1_601518;AF-399/25030001;SCHEMBL643311;tetrahydroisoquinolylacetic acid;1,2,3,4-TETRAHYDRO-1-ISOQUINOLINYLACETIC ACID;CHEMBL1740194;SCHEMBL12312033;DTXSID10369973;HMS3472P06;AKOS000121709;AKOS016038979;AB04869;CS-0440387;FT-0642592;EN300-00696;4H-048;(1,2,3,4-Tetrahydro-1-isoquinolyl)acetic acid;(1,2,3,4-tetrahydro-1-isoquinolyl)-acetic acid;(1,2,3,4-Tetrahydroisoquinolin-1-yl)acetic acid;A801228;(1,2,3,4-Tetrahydro-isoquinoline-1-yl)acetic acid;J-505288;2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid hydrochloride;53014-68-9;MFCD01940329;""2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid;hydrochloride"";MLS000778290;SCHEMBL8470875;CHEMBL1715026;AKOS000320208;NS-02888;SMR000415084;CS-0260660;EN300-75545;Z1278581695;2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aceticAcidHydrochloride;1-(1,2,3,4-Tetrahydroisoquinolin-1-yl)acetic acid, hydrochloride"	191.094629	1.2386799999999998	positive	enammol	pluskal_enammol_5002_L10_id
HMBHAQMOBKLWRX-UHFFFAOYSA-N	HMBHAQMOBKLWRX	O=C(O)C1COc2ccccc2O1	O=C(O)C1COc2ccccc2O1	3663-80-7	3663-80-7;1,4-Benzodioxan-2-carboxylic acid;1,4-Benzodioxane-2-carboxylic Acid;2,3-Dihydrobenzo[b][1,4]dioxine-2-carboxylic acid;2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;34385-93-8;1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-;rac 1,4-benzodioxane-2-carboxylic acid;Doxazosin impurity A;2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;(2RS)-2,3-Dihydro-1,4-benzodioxine-2-carboxylic acid;1,4-benzodioxane 2-carboxylic acid;RX 811056;RX-811056;T9Z56HV1B0;(+/-)-1,4-Benzodioxan-2-carboxylic acid;2,3-dihydro-1,4-benzodioxin-2-carboxylic acid;2,3-Dihydrobenzo(b)(1,4)dioxine-2-carboxylic acid;MFCD00084888;2,3-Dihydrobenzo[1,4]dioxine-2-carboxylic acid;1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, (A+/-)-;UNII-T9Z56HV1B0;cholinehydroxide;Doxazosin mesilate impurity A [EP];CDS1_000297;Maybridge1_002585;ChemDiv2_003276;2-benzodioxanecarboxylic acid;Oprea1_073520;DivK1c_001337;SCHEMBL229498;HMS548N11;DTXSID30957891;HMBHAQMOBKLWRX-UHFFFAOYSA-N;USP Doxazosin Related Compound D;HMS1378E20;STR04611;1,4-benzodiozane-2-carboxylic acid;BBL001421;STK183543;AKOS000271138;AKOS016040108;AC-1644;AM10812;CCG-202901;CS-W002348;PB43330;SDCCGMLS-0065916.P001;PD055364;SY003328;SY013453;1,4-Benzodioxan-2-carboxylic acid, 97%;1-(O-TOLYL)PIPERAZINEDIHYDROCHLORIDE;A6320;B3406;EU-0033210;FT-0606770;FT-0630207;FT-0650411;FT-0651340;EN300-00140;,3-Dihydro-benzo[1,4]dioxine-2-carboxylic Acid;2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid;SR-01000597134;12W-0825;2,3-Dihydrobenzo[b][1,4]dioxine-2-carboxylicacid;DOXAZOSIN MESILATE IMPURITY A [EP IMPURITY];J-507002;SR-01000597134-1;2,3-dihydrobenzo [b][1,4]dioxine-2-carboxylic acid;Q27289857;Z56839652;F0913-5472	180.042259	-0.0138200000000001	negative	enammol	pluskal_enammol_5002_L10_id
GERIVLAGNVFKLZ-UHFFFAOYSA-N	GERIVLAGNVFKLZ	Cc1c(C(=O)N2CCCCC2C(=O)O)scn1	Cc1c(C(=O)N2CCCCC2C(=O)O)scn1	AKOS000165409	AKOS000165409;1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid	254.072513	1.4214	both	enammol	pluskal_enammol_5002_L10_id
SWQXTRMSZRDCES-UHFFFAOYSA-N	SWQXTRMSZRDCES	O=C(O)c1cc2c(cc1)OCOC2	O=C(O)c1cc2c(cc1)OCOC2	2,4-dihydro-1,3-benzodioxine-6-carboxylic acid	2,4-dihydro-1,3-benzodioxine-6-carboxylic acid;33835-87-9;4H-1,3-benzodioxine-6-carboxylic acid;4H-1,3-Benzodioxin-6-carboxylic acid;AKOS006371995;CS-0265080;EN300-96383;2,4-dihydro-1,3-benzodioxine-6-carboxylicacid;Z1198727061	180.042259	0.67947	missing	enammol	pluskal_enammol_5002_L11_id
KUVOMGRDUQKIEG-UHFFFAOYSA-N	KUVOMGRDUQKIEG	CCC(C(=O)O)n1nccc1C	CCC(C(=O)O)n1nccc1C	2-(5-methyl-1H-pyrazol-1-yl)butanoic acid	2-(5-methyl-1H-pyrazol-1-yl)butanoic acid;1171926-02-5;MFCD09701564;2-(5-methylpyrazol-1-yl)butanoic acid;STK351933;AKOS005168029;2-(5-methyl-1H-pyrazol-1-yl)butanoicacid;CS-0264326;EN300-92596;Z1198221162	168.089878	1.1725099999999995	positive	enammol	pluskal_enammol_5002_L11_id
SMWADGDVGCZIGK-NXEZZACHSA-N	SMWADGDVGCZIGK	O=C(O)C1CCC(c2ccccc2)N1	O=C(O)[C@H]1CC[C@H](c2ccccc2)N1	(2R,5R)-5-Phenylpyrrolidine-2-carboxylic acid	"(2R,5R)-5-Phenylpyrrolidine-2-carboxylic acid;1955556-78-1;SCHEMBL8513273;AKOS026742822;(2R,5R)-5-Phenylpyrrolidine-2-carboxylicacid;EN300-170538;1269805-65-3;1807939-10-1;(2R,5R)-5-phenylpyrrolidine-2-carboxylic acid hydrochloride;(2R,5R)-5-phenylpyrrolidine-2-carboxylic acid HCl;""(2R,5R)-5-phenylpyrrolidine-2-carboxylic acid;hydrochloride"";AKOS026359489;AT22929;EN300-179427;Z1861964101;(2R,5R)-5-phenylpyrrolidine-2-carboxylicacidhydrochloride"	191.094629	1.5095899999999998	positive	enammol	pluskal_enammol_5002_L11_id
NNZXVRKUFXOFMY-UHFFFAOYSA-N	NNZXVRKUFXOFMY	O=C(O)C1CCc2nccn21	O=C(O)C1CCc2nccn21	1367732-31-7	1367732-31-7;6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-5-carboxylic acid;EN300-6775085;5H,6H,7H-pyrrolo[1,2-a]imidazole-5-carboxylic acid;Z1416171280	152.058577	0.40029	positive	enammol	pluskal_enammol_5002_L11_id
OZZNBLMFROTCHT-UHFFFAOYSA-N	OZZNBLMFROTCHT	O=C(O)c1cnc(Oc2ccccc2F)cc1	O=C(O)c1cnc(Oc2ccccc2F)cc1	6-(2-fluorophenoxy)pyridine-3-carboxylic acid	6-(2-fluorophenoxy)pyridine-3-carboxylic acid;862088-69-5;SCHEMBL4252380;DTXSID601251032;AKOS000142308;CS-0245468;6-(2-fluorophenoxy)pyridine-3-carboxylicacid;6-(2-Fluorophenoxy)-3-pyridinecarboxylic acid;EN300-305465;Z240115350	233.048821	1.73167	both	enammol	pluskal_enammol_5002_L11_id
DANSISFLWYIARY-UHFFFAOYSA-N	DANSISFLWYIARY	CC(C)C(C(=O)O)n1cnc2cc(F)c(F)cc21	CC(C)C(C(=O)O)n1cnc2cc(F)c(F)cc21	2-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)-3-methylbutanoic acid	"2-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)-3-methylbutanoic acid;CS-0273648;EN300-60175;2-(5,6-Difluoro-1h-benzo[d]imidazol-1-yl)-3-methylbutanoic acid;1099036-99-3;2-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)-3-methylbutanoic acid hydrochloride;1251922-62-9;""2-(5,6-difluorobenzimidazol-1-yl)-3-methylbutanoic acid;hydrochloride"";BAC92262;EN300-66742;Z1259163775"	254.086684	2.1677800000000005	both	enammol	pluskal_enammol_5002_L11_id
OFYAYGJCPXRNBL-LBPRGKRZSA-N	OFYAYGJCPXRNBL	NC(Cc1cccc2ccccc12)C(=O)O	N[C@@H](Cc1cccc2ccccc12)C(=O)O	55516-54-6	55516-54-6;L-1-Naphthylalanine;3-(1-Naphthyl)-L-alanine;(S)-2-amino-3-(naphthalen-1-yl)propanoic acid;H-1-Nal-OH;NAPHTHALEN-2-YL-3-ALANINE;1-naphthyl-l-alanine;(2S)-2-amino-3-naphthalen-1-ylpropanoic acid;3-(1-Naphthyl)-L-Ala;L-beta-(1-Naphthyl)alanine;9G930UL92R;UNII-9G930UL92R;(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid;1-Naphthalenepropanoic acid, alpha-amino-, (alphaS)-;(2S)-2-Amino-3-(1-naphthyl)propanoic acid;H-Ala(1-Naph)-OH;H-L-1Nal-OH;3-(1-naphthyl) alanine;3-Naphth-1-yl-D-alanine;SCHEMBL93515;OFYAYGJCPXRNBL-LBPRGKRZSA-N;MFCD00066086;AKOS010368218;AC-5876;AM83696;CS-W008353;DB07365;HY-W008353;L-.BETA.-(1-NAPHTHYL)ALANINE;DS-14638;EN300-194973;Q27096588;Z995228046;(2S)-2-amino-3-naphthalen-1-ylpropanoic acid (non-preferred name);1-NAPHTHALENEPROPANOIC ACID, .ALPHA.-AMINO-, (.ALPHA.S)-	215.094629	1.31107	positive	enammol	pluskal_enammol_5002_L11_id
PENHKTNQUJMHIR-UHFFFAOYSA-N	PENHKTNQUJMHIR	Cc1c(C(=O)O)c(-c2ccccc2)no1	Cc1c(C(=O)O)c(-c2ccccc2)no1	5-Methyl-3-phenylisoxazole-4-carboxylic acid	"5-Methyl-3-phenylisoxazole-4-carboxylic acid;1136-45-4;4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-;5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid;5-Methyl-3-phenyl-4-isoxazolecarboxylic acid;3-Phenyl-5-methylisoxazol-4-carbonsaeure;5-methyl-3-phenylisoxazole-4-carboxylicacid;3-Phenyl-5-methylisoxazole-4-carboxylic acid;ISOXAZOLE-4-CARBOXYLIC ACID, 5-METHYL-3-PHENYL-;5-Methyl-3-phenyl-isoxazole-4-carboxylic acid;ZL8HD4RP5B;NSC-76870;Pmic acid;EINECS 214-497-9;NSC 76870;BRN 0164939;5-METHYL-3-PHENYL-4-ISOXAZOLIC ACID;""5-Methyl-3-phenylisoxazole-4-carboxylic acid; Oxacillin Related Compound C; Oxacillin Sodium Monohydrate Impurity C; Oxacillin Impurity C"";MOK;NSC76870;3-Phenyl-5-methylisoxazol-4-carbonsaeure [German];5-Methyl-3-phenyl-4-isooxazolic acid;UNII-ZL8HD4RP5B;3-phenyl-5-methyl-Isoxazole-4-carboxylic acid;Cambridge id 5229752;CBDivE_008536;4-27-00-04087 (Beilstein Handbook Reference);SCHEMBL316093;3-Phenyl-5-methylisoxazol-4-carbonsaeure  [German];DTXSID3061556;WLN: T5NOJ C1 DVQ ER;HMS1631N05;HMS3447E18;BBL005244;MFCD00003153;STK177355;AKOS000120854;8P-396S;CCG-142813;SDCCGMLS-0065903.P001;5-methyl-3-phenyl-4-isoxazolecarboxylicacid;5-methyl-3-phenylisoxazole-4-carboxlic acid;A2312;CS-0005891;FT-0620628;UPCMLD00X1136-45-4:001;UPCMLD00X1136-45-4:002;3-phenyl-5-methyl-4-isoxazolecarboxylic acid;5-Methyl-3-phenylisooxazole-4-carboxylic acid;EN300-20783;AQ-360/40723605;5-Methyl-3-phenylisoxazole-4-carboxylic acid, 99%;W-108615;Q27463383;Z104482458;OXACILLIN SODIUM MONOHYDRATE IMPURITY C [EP IMPURITY]"	203.058243	1.85878	negative	enammol	pluskal_enammol_5002_L11_id
WPZGIHCOKAJSHJ-UHFFFAOYSA-N	WPZGIHCOKAJSHJ	CC(=O)Nc1cnc(C(=O)O)cc1	CC(=O)Nc1cnc(C(=O)O)cc1	5-acetamidopyridine-2-carboxylic acid	5-acetamidopyridine-2-carboxylic acid;86873-62-3;5-acetamidopicolinic acid;2-Pyridinecarboxylic acid, 5-(acetylamino)-;pyridine deriv. 26;BDBM4731;CHEMBL243143;SCHEMBL3621493;DTXSID70415046;5-acetamidopyridine-2-carboxylicacid;AKOS015966519;AS-65690;5-(acetylamino)pyridine-2-carboxylic acid;CS-0094236;EN300-131475;N16822;5-Acetylaminopyridine-2-carboxylic acid, sodium salt	180.053492	0.3028799999999997	both	enammol	pluskal_enammol_5002_L12_id
DQOBFNNHIKEOLB-UHFFFAOYSA-N	DQOBFNNHIKEOLB	O=C(O)C1CCNC1c1ccccc1	O=C(O)C1CCNC1c1ccccc1	2-phenylpyrrolidine-3-carboxylic acid	"2-phenylpyrrolidine-3-carboxylic acid;1337383-60-4;2-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID;1187931-58-3;starbld0027640;TRANS-2-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID;SCHEMBL2916919;AB39189;AB39192;AB39195;AB39197;SB31431;SB32132;EN300-223933;(2R,3R)-2-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID;(2R,3S)-2-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID;2-phenylpyrrolidine-3-carboxylic acid hydrochloride;1820707-40-1;""2-phenylpyrrolidine-3-carboxylic acid;hydrochloride"";MFCD18374590;AKOS027196631;SB31110;SB31437;SY198395;EN300-223996;2-phenylpyrrolidine-3-carboxylicacidhydrochloride;Z2234185678"	191.094629	1.36709	positive	enammol	pluskal_enammol_5002_L12_id
OJNMBVZDZDXYGP-UHFFFAOYSA-N	OJNMBVZDZDXYGP	CC(C)Cn1ccc(C(=O)O)n1	CC(C)Cn1ccc(C(=O)O)n1	1-ISOBUTYL-1H-PYRAZOLE-3-CARBOXYLIC ACID	1-ISOBUTYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;1006493-64-6;1-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid;1-(2-methylpropyl)pyrazole-3-carboxylic acid;MFCD06805220;1-Isobutyl-1H-pyrazole-3-carboxylicacid;SCHEMBL6877868;BBL040287;STK350114;AKOS000308822;AT14196;CS-0217912;EN300-92706	168.089878	1.18259	positive	enammol	pluskal_enammol_5002_L12_id
QWBANUPLXZVFNL-UHFFFAOYSA-N	QWBANUPLXZVFNL	O=C(O)c1c(C(F)F)nc(-c2ccccc2)s1	O=C(O)c1c(C(F)F)nc(-c2ccccc2)s1	4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carboxylic acid	4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carboxylic acid;1423026-60-1;AKOS026727487;CS-0224770;EN300-120796;4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carboxylicacid	255.016556	2.9564600000000008	both	enammol	pluskal_enammol_5002_L12_id
DLMICSWBTHJZTQ-UHFFFAOYSA-N	DLMICSWBTHJZTQ	Cc1cc(-c2nc(CC(=O)O)cs2)ccc1	Cc1cc(-c2nc(CC(=O)O)cs2)ccc1	16441-29-5	16441-29-5;[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid;2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic Acid;2-(2-(m-Tolyl)thiazol-4-yl)acetic acid;2-(3-METHYLPHENYL)-1,3-THIAZOL-4-YL]ACETIC ACID;MFCD06655842;4-thiazoleacetic acid, 2-(3-methylphenyl)-;DTXSID40407094;STL303264;AKOS004911029;2-(2-(m-Tolyl)thiazol-4-yl)aceticacid;LS-04944;CS-0308821;FT-0684002;EN300-13410;SR-01000068804;SR-01000068804-1;Z90122772	233.05105	2.2561800000000005	positive	enammol	pluskal_enammol_5002_L12_id
GNWMHLBUCXEXPE-UHFFFAOYSA-N	GNWMHLBUCXEXPE	O=C(O)c1n[nH]c(C2CC2)c1	O=C(O)c1n[nH]c(C2CC2)c1	3-cyclopropyl-1H-pyrazole-5-carboxylic acid	3-cyclopropyl-1H-pyrazole-5-carboxylic acid;401629-04-7;5-cyclopropyl-1H-pyrazole-3-carboxylic acid;3-Cyclopropylpyrazole-5-carboxylic acid;890591-72-7;5-Cyclopropyl-2H-pyrazole-3-carboxylic acid;MFCD04967194;CHEMBL247098;1H-Pyrazole-3-carboxylicacid, 5-cyclopropyl-;5-cyclopropylpyrazole-3-carboxylic acid;ChemDiv2_003234;SCHEMBL666117;DTXSID30960603;DIPHENYLDITHIOPHOSPHONICACID;GNWMHLBUCXEXPE-UHFFFAOYSA-N;HMS1378C22;BBL008318;BDBM50216533;STK299962;AKOS000271358;AKOS000305947;BS-3841;SS-4027;AM803849;SY027528;5-cyclopropyl-1H-pyrazole-3-carboxylicacid;BB 0239266;CS-0037041;EU-0033270;FT-0678704;FT-0760511;3-Cyclopropylpyrazole-5-carboxylic acid, 97%;EN300-30961;A873432;A1-00163;J-517446;5-Cyclopropyl-1H-pyrazole-3-carboxylic acid, AldrichCPR;F3250-0662;F8888-5385;Z1270210936	152.058577	0.8758799999999998	both	enammol	pluskal_enammol_5002_L12_id
QQCFKULMRLDOEG-UHFFFAOYSA-N	QQCFKULMRLDOEG	O=C(O)Cc1cc2c(cc1)OC(F)(F)O2	O=C(O)Cc1cc2c(cc1)OC(F)(F)O2	398156-38-2	398156-38-2;2,2-Difluoro-1,3-benzodioxole-5-acetic acid;2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetic acid;2-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)acetic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetic acid;MFCD09925076;2-(2,2-Difluoro-1,3-dioxaindan-5-yl)acetic acid;2-[2,2-Difluorobenzo[d][1,3]dioxol-5-yl]acetic Acid;SCHEMBL5327648;QQCFKULMRLDOEG-UHFFFAOYSA-N;YQA15638;AKOS022925970;PB35124;SB20671;AS-50678;SY042365;CS-0052312;EN300-262554;P10853;2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetic;Z1509034192	216.023415	0.65567	both	enammol	pluskal_enammol_5002_L12_id
UJIRBIMPTSELQD-UHFFFAOYSA-N	UJIRBIMPTSELQD	Cc1c2[nH]cc(C(=O)O)c(=O)c2ccc1	Cc1c2[nH]cc(C(=O)O)c(=O)c2ccc1	4-hydroxy-8-methylquinoline-3-carboxylic acid	4-hydroxy-8-methylquinoline-3-carboxylic acid;35966-17-7;57278-42-9;8-methyl-4-oxo-1H-quinoline-3-carboxylic acid;8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;8-Methyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid;MFCD01909986;NSC199379;Cambridge id 6874650;Oprea1_376398;Oprea1_517311;4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLICACID;CHEMBL387465;SCHEMBL2977498;DTXSID70972785;MFCD01829352;AKOS000273155;AKOS002336879;AB10500;CCG-105909;NSC-199379;SB69226;LS-12176;CS-0210250;CS-0368313;EU-0037493;FT-0618681;EN300-87143;1,4-dihydro-8-methyl-4-oxoquinoline-3-carboxylic;AF-399/25108049;SR-01000425953;SR-01000495611;J-650137;SR-01000425953-1;SR-01000495611-1;Z431512326;8-METHYL-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID	203.058243	1.89677	both	enammol	pluskal_enammol_5002_L12_id
WUNPURZYXCZCPK-UHFFFAOYSA-N	WUNPURZYXCZCPK	CNC(C(=O)O)c1ccc(C(F)(F)F)cc1	CNC(C(=O)O)c1ccc(C(F)(F)F)cc1	1218674-95-3	"1218674-95-3;2-(Methylamino)-2-(4-(trifluoromethyl)phenyl)acetic acid;2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid;EN300-147815;2-(Methylamino)-2-(4-(trifluoromethyl)phenyl)aceticacid;2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid hydrochloride;1375471-43-4;""2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid;hydrochloride"";AKOS026740891;CS-0265445;EN300-98641;Z1333043371;2-(methylamino)-2-[4-(trifluoromethyl)phenyl]aceticacidhydrochloride"	233.066363	1.94108	both	enammol	pluskal_enammol_5002_L13_id
LOMWKYHCHCZVCC-UHFFFAOYSA-N	LOMWKYHCHCZVCC	CC(=O)Nc1cccc(C(=O)O)n1	CC(=O)Nc1cccc(C(=O)O)n1	6-Acetamidopicolinic acid	6-Acetamidopicolinic acid;26893-72-1;6-acetamidopyridine-2-carboxylic acid;6-(acetylamino)-2-pyridinecarboxylic acid;6-(acetylamino)pyridine-2-carboxylic acid;MFCD00233707;6-acetylaminopyridine-2-carboxylic acid;6-Acetamidopicolinic acid, 6-(Acetylamino)pyridine-2-carboxylic acid;EC-000.1966;MLS000704785;SCHEMBL2251120;CHEMBL1390646;AML0068;DTXSID30356461;LOMWKYHCHCZVCC-UHFFFAOYSA-N;HMS2620F21;AKOS001289630;SB52862;2-acetylaminopyridine-6-carboxylic acid;6-Acetylamino-2-pyridinecarboxylic acid;6-Acetylamino-pyridine-2-carboxylic acid;AS-48013;SMR000230414;FT-0687912;EN300-26425;F17538;A877106;AC-907/34126046;J-518190;6-(acetylamino)-2-pyridinecarboxylic acid, AldrichCPR;Z223026202;6-Acetamidopicolinicacid,6-(Acetylamino)pyridine-2-carboxylicacid	180.053492	0.3028799999999998	both	enammol	pluskal_enammol_5002_L13_id
ZFOZATJOXAYSNN-UHFFFAOYSA-N	ZFOZATJOXAYSNN	CC(C)n1ccc(CC(=O)O)n1	CC(C)n1ccc(CC(=O)O)n1	1260658-97-6	"1260658-97-6;2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetic acid;(1-isopropyl-1H-pyrazol-3-yl)acetic acid;2-(1-isopropyl-1H-pyrazol-3-yl)acetic acid;2-(1-propan-2-ylpyrazol-3-yl)acetic acid;1-Isopropyl-1H-pyrazole-3-acetic Acid;SCHEMBL23794549;DTXSID401260027;MFCD18262425;STL415042;AKOS005169437;AT24181;CS-0274495;FT-0742350;EN300-81549;1-(1-Methylethyl)-1H-pyrazole-3-acetic acid;[1-(propan-2-yl)-1H-pyrazol-3-yl]acetic acid;2-[1-(propan-2-yl)-1H-pyrazol-3-yl]aceticacid;Z1227757796;2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetic acid hydrochloride;2126176-85-8;""2-(1-propan-2-ylpyrazol-3-yl)acetic acid;hydrochloride"";BKD17685;EN300-398620;2-[1-(Propan-2-yl)-1H-pyrazol-3-yl]aceticacidhydrochloride"	168.089878	1.03639	positive	enammol	pluskal_enammol_5002_L13_id
NPQJUGUURXSTII-UHFFFAOYSA-N	NPQJUGUURXSTII	O=C(O)c1cnc(Oc2ccccc2)cn1	O=C(O)c1cnc(Oc2ccccc2)cn1	5-phenoxypyrazine-2-carboxylic acid	5-phenoxypyrazine-2-carboxylic acid;1342960-29-5;5-phenoxypyrazine-2-carboxylicacid;AKOS013588760;CS-0225961;EN300-125360;Z1217205079	216.053492	0.9875699999999998	missing	enammol	pluskal_enammol_5002_L13_id
BDAWHHUYCSZZAG-UHFFFAOYSA-N	BDAWHHUYCSZZAG	O=C(O)c1coc(C2CC2)n1	O=C(O)c1coc(C2CC2)n1	2-cyclopropyl-1,3-oxazole-4-carboxylic acid	2-cyclopropyl-1,3-oxazole-4-carboxylic acid;1060816-04-7;2-Cyclopropyloxazole-4-carboxylic acid;2-Cyclopropyl-oxazole-4-carboxylic acid;MFCD12026856;2-Cyclopropyl-4-oxazolecarboxylic Acid;SCHEMBL12984738;DTXSID00649216;BDAWHHUYCSZZAG-UHFFFAOYSA-N;STK503055;2-Cyclopropyloxazole-4-carboxylicacid;AKOS005171270;AB65286;LS-01581;SY058465;CS-0440426;EN300-97481;A919509;2-cyclopropyl-1,3-oxazole-4-carboxylic acid, AldrichCPR	153.042593	1.14078	positive	enammol	pluskal_enammol_5002_L13_id
HVBVPBGZSDEXCY-UHFFFAOYSA-N	HVBVPBGZSDEXCY	Cc1c(C(=O)O)[nH]c(=O)c2ccccc12	Cc1c(C(=O)O)[nH]c(=O)c2ccccc12	56661-82-6	56661-82-6;4-Methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid;4-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid;DTXSID10530348;AKOS022647422;EN300-269425;4-Methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxylicacid;Z1508928982	203.058243	1.89677	both	enammol	pluskal_enammol_5002_L13_id
YMZPOYXKTZBOSW-UHFFFAOYSA-N	YMZPOYXKTZBOSW	O=C(O)Cc1csc(-c2cc(F)c(F)cc2)n1	O=C(O)Cc1csc(-c2cc(F)c(F)cc2)n1	2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid	2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid;1156584-75-6;AKOS008139383;CS-0252762;EN300-61490;Z445165812;2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]aceticacid	255.016556	2.28067	both	enammol	pluskal_enammol_5002_L13_id
MMQKHHBIFYTAAN-UHFFFAOYSA-N	MMQKHHBIFYTAAN	CC1CC(C(=O)O)c2ccccc2N1	CC1CC(C(=O)O)c2ccccc2N1	2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid	"2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid;937684-88-3;rac-(2R,4S)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid, cis;905821-93-4;AKOS004118080;AKOS017456810;EN300-60055;2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylicacid;2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid hydrochloride;1779125-04-0;""2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid;hydrochloride"";AKOS016367271;EN300-7465622"	191.094629	1.6235799999999998	positive	enammol	pluskal_enammol_5002_L13_id
YFLVHZXQLBWLKU-UHFFFAOYSA-N	YFLVHZXQLBWLKU	O=C(O)c1ccc(-c2ccccn2)[nH]c1=O	O=C(O)c1ccc(-c2ccccn2)[nH]c1=O	56304-42-8	56304-42-8;2-oxo-6-(2-pyridinyl)-1,2-dihydro-3-pyridinecarboxylic acid;6-Oxo-1,6-dihydro-[2,2'-bipyridine]-5-carboxylic acid;2-oxo-6-pyridin-2-yl-1H-pyridine-3-carboxylic acid;2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxylic acid;SCHEMBL4074648;DTXSID50615800;MFCD11841017;AKOS005073290;LC-0732;CS-0251349;FT-0681189;EN300-54434;J-518971;6-Oxo-1,6-dihydro-[2,2'-bipyridine]-5-carboxylicacid;6-Oxo-1,6-dihydro[2,2'-bipyridine]-5-carboxylic acid;Z810411396	216.053492	1.6002599999999998	both	enammol	pluskal_enammol_5002_L14_id
FPOSIYHINNEBSP-UHFFFAOYSA-N	FPOSIYHINNEBSP	CC(C)(C(=O)O)N1C(=O)c2ccccc2C1=O	CC(C)(C(=O)O)N1C(=O)c2ccccc2C1=O	14463-79-7	14463-79-7;2-Methyl-2-phthalimido propanoic acid;2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-2-methylpropanoic acid;2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoic acid;2-(1,3-Dioxoisoindolin-2-yl)-2-methylpropanoic acid;2H-isoindole-2-acetic acid, 1,3-dihydro-alpha,alpha-dimethyl-1,3-dioxo-;2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylpropanoic acid;ChemDiv2_003179;2-methyl-2-phthalimidopropanoic acid;SCHEMBL5706500;FPOSIYHINNEBSP-UHFFFAOYSA-N;HMS1378A11;MFCD00840525;AKOS001587310;AC-14143;FT-0716342;EN300-139445;SR-01000582004;J-007981;SR-01000582004-1;2-(1,3-Dioxoisoindolin-2-yl)-2-methylpropanoicacid;Z801823322	233.068808	1.03638	missing	enammol	pluskal_enammol_5002_L14_id
RYIFBKCEVLTAOZ-UHFFFAOYSA-N	RYIFBKCEVLTAOZ	O=C(O)c1nccc(C(F)(F)F)n1	O=C(O)c1nccc(C(F)(F)F)n1	4-(trifluoromethyl)pyrimidine-2-carboxylic acid	4-(trifluoromethyl)pyrimidine-2-carboxylic acid;1000931-46-3;MFCD09802250;4-(trifluoromethyl)pyrimidine-2-carboxylicacid;2-Pyrimidinecarboxylic acid, 4-(trifluoromethyl)-;SCHEMBL1578122;DTXSID90649588;AKOS015950580;SB56613;AS-48335;CS-0216658;FT-0758336;EN300-53768;F30411;J-513938;Z360053736	192.014662	1.08418	negative	enammol	pluskal_enammol_5002_L14_id
NRQBFLPXQKUYNO-UHFFFAOYSA-N	NRQBFLPXQKUYNO	Cc1cc(=O)[nH]c(C(=O)O)c1	Cc1cc(=O)[nH]c(C(=O)O)c1	846046-02-4	846046-02-4;6-hydroxy-4-methylpyridine-2-carboxylic acid;4-methyl-6-oxo-1H-pyridine-2-carboxylic Acid;6-Hydroxy-4-methylpicolinic acid;4-methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid;AKOS006278057;AB13099;CS-0239941;EN300-221495;Z2213893336	153.042593	1.17199	both	enammol	pluskal_enammol_5002_L14_id
KUTOFSHPQXLKGS-UHFFFAOYSA-N	KUTOFSHPQXLKGS	Cn1c(C(=O)O)cc2ccccc2c1=O	Cn1c(C(=O)O)cc2ccccc2c1=O	89806-32-6	89806-32-6;2-methyl-1-oxoisoquinoline-3-carboxylic acid;2-methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid;3-Isoquinolinecarboxylic acid, 1,2-dihydro-2-methyl-1-oxo-;SCHEMBL3282509;DTXSID00368697;HMS1789K02;AKOS016339380;CCG-310083;VU0513211-1;EN300-209626;SR-01000061018;SR-01000061018-1;2-methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxylicacid;F3207-0038	203.058243	1.65346	both	enammol	pluskal_enammol_5002_L14_id
NDFOTPRGXQCUGJ-UHFFFAOYSA-N	NDFOTPRGXQCUGJ	O=C(O)c1ccccc1S(=O)(=O)N1CCCC1	O=C(O)c1ccccc1S(=O)(=O)N1CCCC1	2-(pyrrolidine-1-sulfonyl)benzoic acid	2-(pyrrolidine-1-sulfonyl)benzoic acid;893615-46-8;2-pyrrolidin-1-ylsulfonylbenzoic acid;2-(Pyrrolidin-1-ylsulfonyl)benzoic acid;SCHEMBL5069997;2-(pyrrolidine-1-sulfonyl)benzoicacid;AKOS000166219;TS-00816;EN300-64596;Z285613300	255.056529	1.00658	both	enammol	pluskal_enammol_5002_L14_id
OWTIIAGNMRDTCU-UHFFFAOYSA-N	OWTIIAGNMRDTCU	O=C(O)C1CC2(CCCCC2)C1	O=C(O)C1CC2(CCCCC2)C1	spiro[3.5]nonane-2-carboxylic acid	spiro[3.5]nonane-2-carboxylic acid;92015-84-4;SCHEMBL22160003;spiro[3.5]nonane-2-carboxylicacid;AKOS014339043;CS-0067440;D73465;EN300-131214;Z1258538520	168.11503	2.4315000000000007	missing	enammol	pluskal_enammol_5002_L14_id
WRSJNCVKPWFCPM-UHFFFAOYSA-N	WRSJNCVKPWFCPM	O=C(O)C1CC1c1cc(F)ccc1	O=C(O)C1CC1c1cc(F)ccc1	1157561-41-5	1157561-41-5;2-(3-fluorophenyl)cyclopropanecarboxylic acid;2-(3-fluorophenyl)cyclopropane-1-carboxylic acid;2-(3-FLUORO-PHENYL)-CYCLOPROPANECARBOXYLIC ACID;Cyclopropanecarboxylic acid, 2-(3-fluorophenyl)-;MFCD12068231;(1S,2S)-2-(3-Fluorophenyl)cyclopropanecarboxylicAcid;1417656-40-6;175168-72-6;2-(3-Fluorophenyl)cyclopropanecarboxylicAcid;(1R,2R)-2-(3-Fluorophenyl)cyclopropanecarboxylic Acid;SCHEMBL3028218;SCHEMBL14549996;DTXSID10619026;WRSJNCVKPWFCPM-UHFFFAOYSA-N;MFCD20638953;MFCD31628901;STL450192;AKOS005217115;SB30897;SB34281;AC-29562;CS-12051;SY036323;SY164383;SY266325;CS-0044455;FT-0723950;EN300-56106;Y10102;A893822;F8880-7584	180.058658	1.95909	missing	enammol	pluskal_enammol_5002_L14_id
VDOXJBFYYOMBGL-UHFFFAOYSA-N	VDOXJBFYYOMBGL	Cc1nccn1-c1ncc(C(=O)O)cc1	Cc1nccn1-c1ncc(C(=O)O)cc1	868776-19-6	868776-19-6;6-(2-METHYL-1H-IMIDAZOL-1-YL)NICOTINIC ACID;6-(2-Methyl-1H-imidazol-1-yl)pyridine-3-carboxylic acid;6-(2-methylimidazol-1-yl)pyridine-3-carboxylic acid;SCHEMBL1757027;VDOXJBFYYOMBGL-UHFFFAOYSA-N;AKOS000138722;CS-0231489;EN300-1085104;6-(2-METHYL-1H-IMIDAZOL-1-YL)NICOTINICACID	203.069477	0.97449	missing	enammol	pluskal_enammol_5002_L15_id
UVKIVFWJRCOJFT-UHFFFAOYSA-N	UVKIVFWJRCOJFT	O=C(O)c1nnc2cc(F)ccc2c1	O=C(O)c1nnc2cc(F)ccc2c1	7-fluorocinnoline-3-carboxylic acid	7-fluorocinnoline-3-carboxylic acid;EN300-7433557;1554536-02-5	192.033506	0.9839699999999998	positive	enammol	pluskal_enammol_5002_L15_id
WLPRLHKATMVZNK-UHFFFAOYSA-N	WLPRLHKATMVZNK	O=C(O)C(C1CCC1)C1CCC1	O=C(O)C(C1CCC1)C1CCC1	2,2-dicyclobutylacetic acid	2,2-dicyclobutylacetic acid;1505503-83-2;2,2-di(cyclobutyl)acetic acid;2,2-dicyclobutylaceticacid;CS-0369923;E72866;EN300-201904	168.11503	2.2874000000000008	missing	enammol	pluskal_enammol_5002_L15_id
PGVVKQANLPHXOW-UHFFFAOYSA-N	PGVVKQANLPHXOW	COC(C)(C(=O)O)c1ccccc1	COC(C)(C(=O)O)c1ccccc1	2-methoxy-2-phenylpropanoic acid	2-methoxy-2-phenylpropanoic acid;7472-67-5;2-methoxy-2-phenyl-propionic acid;MFCD00231151;NSC402043;methoxyphenylpropionic acid;SCHEMBL2517938;2-methoxy-2-phenylpropanoicacid;DTXSID20875994;DTXSID60322790;PGVVKQANLPHXOW-UHFFFAOYSA-N;PROPIONICACID2METHOXY2PHENYL;AKOS008146682;NSC-402043;(RS)-2-Methoxy-2-phenyl-propionic acid;SY185966;CS-0258610;EN300-70609;Z803492240	180.078644	1.57809	missing	enammol	pluskal_enammol_5002_L15_id
IWGBLROXONFBIE-UHFFFAOYSA-N	IWGBLROXONFBIE	COc1c(OC)cc2nc(C(=O)O)ccc2c1	COc1c(OC)cc2nc(C(=O)O)ccc2c1	6,7-Dimethoxyquinoline-2-carboxylic acid	6,7-Dimethoxyquinoline-2-carboxylic acid;122234-49-5;SCHEMBL9319496;SB70899;6,7-Dimethoxyquinoline-2-carboxylicacid;6,7-Dimethoxy-quinoline-2-carboxylic acid;EN300-7438796;Z1813477108	233.068808	0.5422499999999999	positive	enammol	pluskal_enammol_5002_L15_id
BAKDQYHGSMTKMU-UHFFFAOYSA-N	BAKDQYHGSMTKMU	Cc1nn(CC(C)C(=O)O)c(C)c1Cl	Cc1nn(CC(C)C(=O)O)c(C)c1Cl	3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid	3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid;890597-37-2;3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propionic acid;3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid;BBL010700;MFCD04969807;STK298908;AKOS000270474;AKOS016040033;VS-02627;CS-0313377;SR-01000325141;SR-01000325141-1;Z274554552;3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropionic acid;3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propionic acid, AldrichCPR	216.066555	1.76462	both	enammol	pluskal_enammol_5002_L15_id
PYIHSAZWBFRTTM-UHFFFAOYSA-N	PYIHSAZWBFRTTM	CC1=NC(=O)C=CC1C(=O)O	CC1=NC(=O)C=CC1C(=O)O	6-hydroxy-2-methylpyridine-3-carboxylic acid	6-hydroxy-2-methylpyridine-3-carboxylic acid	153.042593	0.2445	both	enammol	pluskal_enammol_5002_L15_id
ABZCQTFTMVCNHR-UHFFFAOYSA-N	ABZCQTFTMVCNHR	Cc1c(C(=O)NC2(C(=O)O)CCSC2)occ1	Cc1c(C(=O)NC2(C(=O)O)CCSC2)occ1	3-(3-Methylfuran-2-carboxamido)tetrahydrothiophene-3-carboxylic acid	3-(3-Methylfuran-2-carboxamido)tetrahydrothiophene-3-carboxylic acid;AKOS010951835;CS-0288286;Z839882450;1284142-07-9;3-(3-methylfuran-2-amido)thiolane-3-carboxylic acid	255.056529	1.1687	both	enammol	pluskal_enammol_5002_L15_id
HMIVVAPMRQMNAK-VIFPVBQESA-N	HMIVVAPMRQMNAK	CC(Oc1cc2ccccc2cc1)C(=O)O	C[C@H](Oc1cc2ccccc2cc1)C(=O)O	(2S)-2-(naphthalen-2-yloxy)propanoic acid	(2S)-2-(naphthalen-2-yloxy)propanoic acid;25258-16-6;(2S)-2-naphthalen-2-yloxypropanoic acid;Propanoic acid, 2-(2-naphthalenyloxy)-, (2S)-;SCHEMBL20045393;AKOS034803365;(2S)-2-(naphthalen-2-yloxy)propanoicacid;Propionic acid, 2-(2-naphthyloxy)-, (S)-;EN300-190513;Z1508918419	216.078644	1.80087	both	enammol	pluskal_enammol_5002_L16_id
ZEMXZWJZCWCPBM-UHFFFAOYSA-N	ZEMXZWJZCWCPBM	O=C(O)Cc1coc2c1ccc(O)c2	O=C(O)Cc1coc2c1ccc(O)c2	2-(6-hydroxybenzofuran-3-yl)acetic Acid	2-(6-hydroxybenzofuran-3-yl)acetic Acid;69716-04-7;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid;(6-hydroxy-1-benzofuran-3-yl)acetic acid;MFCD05273635;2-(6-HYDROXY-1-BENZOFURAN-3-YL) ACETIC ACID, 97;2-(6-HYDROXY-1-BENZOFURAN-3-YL) ACETIC ACID;SCHEMBL205825;DTXSID20366559;ZEMXZWJZCWCPBM-UHFFFAOYSA-N;HMS1755J21;BCP11328;CS-M1212;CS-M1953;AKOS000103521;AM85877;SB17658;2-(6-hydroxybenzofuran-3-yl)aceticAcid;(6-hydroxy-benzofuran-3-yl)-acetic acid;BS-13906;SY028264;2-(6-hydroxybenzo[b]furan-3-yl)acetic acid;EN300-09670;2-(6-hydroxy-1-benzo[b]furan-3-yl)acetic acid;AE-641/11436595;(6-hydroxy-1-benzofuran-3-yl)acetic acid, AldrichCPR;Z56983130;2-(6-HYDROXY-1-BENZOFURAN-3-YL)ACETICACID,97;F2124-0569	192.042259	0.81996	missing	enammol	pluskal_enammol_5002_L16_id
JUSWZYFYLXTMLJ-SNVBAGLBSA-N	JUSWZYFYLXTMLJ	O=C(O)C1CCCN1S(=O)(=O)c1ccccc1	O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccccc1	(2R)-1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid	(2R)-1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid;122213-80-3;Oprea1_156815;SCHEMBL23519421;AKOS017336173;CS-0242330;EN300-247572;(2R)-1-(benzenesulfonyl)pyrrolidine-2-carboxylicacid;Z1078502426	255.056529	0.8162899999999997	both	enammol	pluskal_enammol_5002_L16_id
UDJNPRFNQMRERB-UHFFFAOYSA-N	UDJNPRFNQMRERB	C=CCC1(C(=O)O)CCCCC1	C=CCC1(C(=O)O)CCCCC1	1-(prop-2-en-1-yl)cyclohexane-1-carboxylic acid	1-(prop-2-en-1-yl)cyclohexane-1-carboxylic acid;72335-50-3;1-Allylcyclohexane-1-carboxylic acid;1-prop-2-enylcyclohexane-1-carboxylic acid;1-Allylcyclohexanecarboxylic acid;SCHEMBL2005168;UDJNPRFNQMRERB-UHFFFAOYSA-N;DTXSID901261844;1-allyl-1-cyclohexylcarboxylic acid;MFCD20638328;AKOS017532212;1-(2-Propen-1-yl)cyclohexanecarboxylic acid;CS-0242245;C77482;EN300-246446;1-(prop-2-en-1-yl)cyclohexane-1-carboxylicacid	168.11503	2.597600000000001	missing	enammol	pluskal_enammol_5002_L16_id
SLGDDWABRNAGHM-UHFFFAOYSA-N	SLGDDWABRNAGHM	Cc1cc(-n2cc(C(=O)O)nn2)ccc1	Cc1cc(-n2cc(C(=O)O)nn2)ccc1	1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;944901-55-7;1-(3-methylphenyl)triazole-4-carboxylic acid;SCHEMBL69165;SLGDDWABRNAGHM-UHFFFAOYSA-N;MFCD10696376;AKOS008110473;AB57185;LS-11665;EN300-61349;1-m-Tolyl-1H-[1,2,3]triazole-4-carboxylic acid;1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylicacid;Z336085834	203.069477	0.97449	positive	enammol	pluskal_enammol_5002_L16_id
KSWNBXOCSNHTLX-UHFFFAOYSA-N	KSWNBXOCSNHTLX	O=C(O)C1CCCCN1C(=O)c1ccccc1	O=C(O)C1CCCCN1C(=O)c1ccccc1	1-benzoylpiperidine-2-carboxylic acid	1-benzoylpiperidine-2-carboxylic acid;78348-46-6;1-BENZOYL-2-PIPERIDINECARBOXYLIC ACID;2-Piperidinecarboxylicacid, 1-benzoyl-;NSC618241;carboxybenzoylpiperidine;CBMicro_048354;Cambridge id 5864666;Oprea1_603026;SCHEMBL3575904;CHEMBL1982118;DTXSID30326841;1-benzoylpiperidine-2-carboxylicacid;MFCD02211013;AKOS000125556;AKOS017272402;NSC-618241;SB44061;LS-09388;NCI60_005496;BIM-0048559.P001;1-BENZOYL-PIPERIDINE-2-CARBOXYLICACID;CS-0215754;FT-0727334;EN300-29853;E78281;AB00099682-01;SR-01000222235;SR-01000222235-1;Z85895947	233.105193	1.71119	both	enammol	pluskal_enammol_5002_L16_id
KIJMAOMSRMPYIY-UHFFFAOYSA-N	KIJMAOMSRMPYIY	O=C(O)c1c(C2CC2)onc1	O=C(O)c1c(C2CC2)onc1	5-Cyclopropylisoxazole-4-carboxylic acid	5-Cyclopropylisoxazole-4-carboxylic acid;124845-04-1;5-cyclopropyl-1,2-oxazole-4-carboxylic acid;4-Isoxazolecarboxylic acid, 5-cyclopropyl-;5-CYCLOPROPYLISOXAZOLE-4-CARBOXYLIC ACI;5-CYCLOPROPYLISOXAZOLE-4-CARBOXYLICACID;SCHEMBL1027062;DTXSID70564402;KIJMAOMSRMPYIY-UHFFFAOYSA-N;ZEA84504;MFCD06798100;AKOS009423618;AM86435;AS-65448;CS-0204847;5-Cyclopropylisoxazole-4-carboxylic acid, 95%;EN300-113062;N10119;A921336;J-005175;F2173-0025;Z406694026	153.042593	1.14078	negative	enammol	pluskal_enammol_5002_L16_id
JPFHYMMFZMXFMY-UHFFFAOYSA-N	JPFHYMMFZMXFMY	Cn1nc2CCCCc2c1C(=O)O	Cn1nc2CCCCc2c1C(=O)O	2-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid	2-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid;32287-00-6;2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid;SMR000113716;MLS000549907;SCHEMBL4770442;CHEMBL1576822;DTXSID40357328;HMS2342L20;BBL034898;MFCD04092072;STK392511;AKOS000271840;VS-12733;BB 0219158;CS-0222146;EN300-110526;F8888-7491;Z1198164056;2-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylicacid;4,5,6,7-Tetrahydro-2-methyl-2H-indazole-3-carboxylic acid;2-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid, AldrichCPR	180.089878	0.83297	both	enammol	pluskal_enammol_5002_L16_id
AIAACORTNIPHEO-UHFFFAOYSA-N	AIAACORTNIPHEO	Cn1nc(-c2ccncc2)cc1C(=O)O	Cn1nc(-c2ccncc2)cc1C(=O)O	1-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid	1-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid;911468-31-0;2-methyl-5-pyridin-4-ylpyrazole-3-carboxylic acid;AKOS022671635;EN300-366957;1-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxylicacid;F1967-0107;Z1509525651	203.069477	0.7455699999999998	both	enammol	pluskal_enammol_5002_L17_id
HUBYQSMDRJUCEH-UHFFFAOYSA-N	HUBYQSMDRJUCEH	O=C(O)c1ncc(C2CC2)o1	O=C(O)c1ncc(C2CC2)o1	5-Cyclopropyloxazole-2-carboxylic acid	"5-Cyclopropyloxazole-2-carboxylic acid;1707679-45-5;5-Cyclopropyloxazole-2-carboxylicacid;CS-0448047;5-cyclopropyl-1,3-oxazole-2-carboxylic acid;EN300-6194198;A907513;sodium 5-cyclopropyl-1,3-oxazole-2-carboxylate;2375261-83-7;""Sodium;5-cyclopropyl-1,3-oxazole-2-carboxylate"";EN300-7440523;Z3835798983"	153.042593	1.14078	positive	enammol	pluskal_enammol_5002_L17_id
LWEUAEQGIMFHMI-UHFFFAOYSA-N	LWEUAEQGIMFHMI	CN1c2c(cc(C(=O)O)cc2)C(C)(C)S1(=O)=O	CN1c2c(cc(C(=O)O)cc2)C(C)(C)S1(=O)=O	2044796-43-0	2044796-43-0;1,3,3-trimethyl-2,2-dioxo-1,3-dihydro-2lambda6,1-benzothiazole-5-carboxylic acid;1,3,3-trimethyl-2,2-dioxo-2,1-benzothiazole-5-carboxylic acid;AKOS033976286;E73049;EN300-313330;Z2650394411;1,3,3-TRIMETHYL-1,3-DIHYDROBENZO[C]ISOTHIAZOLE-5-CARBOXYLIC ACID 2,2-DIOXIDE	255.056529	0.90947	negative	enammol	pluskal_enammol_5002_L17_id
MDBJAVUQMPHOKH-UHFFFAOYSA-N	MDBJAVUQMPHOKH	O=C(O)c1nc2c(CCC2)s1	O=C(O)c1nc2c(CCC2)s1	1044756-79-7	1044756-79-7;5,6-dihydro-4H-cyclopenta[d]thiazole-2-carboxylic acid;4H,5H,6H-cyclopenta[d][1,3]thiazole-2-carboxylic acid;5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-2-carboxylic acid;SCHEMBL8003326;MDBJAVUQMPHOKH-UHFFFAOYSA-N;AKOS006240826;CS-0447031;EN300-244034;5,6-dihydro-4H-cyclopentathiazole-2-carboxylic acid;5,6-dihydro-4H-cyclopenta[d]thiazole-2-carboxylicacid	169.019749	1.16587	positive	enammol	pluskal_enammol_5002_L17_id
LFWKXPMKTCNNDN-UHFFFAOYSA-N	LFWKXPMKTCNNDN	O=C(O)C1=Cc2c(OC1)c(O)ccc2	O=C(O)C1=Cc2c(OC1)c(O)ccc2	8-hydroxy-2H-chromene-3-carboxylic acid	8-hydroxy-2H-chromene-3-carboxylic acid;923215-10-5;AKOS005217087;8-hydroxy-2H-chromene-3-carboxylicacid;CS-0270590;EN300-41111;Z228588778	192.042259	0.27307	negative	enammol	pluskal_enammol_5002_L17_id
ZTGMNCCDDKBPML-UHFFFAOYSA-N	ZTGMNCCDDKBPML	O=C(O)C1CCN(C(=O)c2ccccc2)CC1	O=C(O)C1CCN(C(=O)c2ccccc2)CC1	1-Benzoylpiperidine-4-carboxylic acid	1-Benzoylpiperidine-4-carboxylic acid;5274-99-7;4-Piperidinecarboxylic acid, 1-benzoyl-;1-Benzoyl-4-piperidinecarboxylic acid;1-(phenylcarbonyl)piperidine-4-carboxylic acid;n-benzoylisonipecotic acid;1-benzoylisonipecotic acid;MFCD00040747;N-Benzoyl-4-piperidinecarboxylic acid;NSC-15149;NSC15149;EINECS 226-099-2;T35JDD6EKE;1-benzoyl-isonipecotic acid;TimTec1_002708;Oprea1_603442;1-Benzoyl-4-carboxypiperidine;Isonipecotic acid, 1-benzoyl-;SCHEMBL1673861;AMY5223;DTXSID00200725;HMS1541L02;AB6136;BBL008660;NSC 15149;STK502152;AKOS000125365;1-benzoyl-piperidine-4-carboxylic acid;FS-2099;1-Benzoyl-4-piperidinecarboxylic acid #;NCGC00173830-01;BP-10260;SY104019;BB 0242410;CS-0097866;FT-0635599;EN300-88392;SR-01000531659;SR-01000531659-1;Z57332409	233.105193	1.56869	both	enammol	pluskal_enammol_5002_L17_id
LQPGSZKLSRZBGH-UHFFFAOYSA-N	LQPGSZKLSRZBGH	Cc1nc2c(ccc(C(=O)O)c2)n1C1CC1	Cc1nc2c(ccc(C(=O)O)c2)n1C1CC1	1094428-46-2	1094428-46-2;1-Cyclopropyl-2-methyl-1,3-benzodiazole-5-carboxylic acid;1-cyclopropyl-2-methylbenzimidazole-5-carboxylic acid;1-cyclopropyl-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid;AKOS009307523;BS-26252;CS-0209878;FT-0716579;EN300-134979;Z381363332;1-Cyclopropyl-2-methyl-1,3-benzodiazole-5-carboxylicacid	216.089878	1.83998	positive	enammol	pluskal_enammol_5002_L17_id
LISZLAMDPIISRU-UHFFFAOYSA-N	LISZLAMDPIISRU	O=C(O)Cc1n[nH]c2c1CCCC2	O=C(O)Cc1n[nH]c2c1CCCC2	2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid	2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid;196100-87-5;SCHEMBL7961479;AKOS023606665;AKOS023606694;CS-0235258;EN300-154508;2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)aceticacid;F8889-4432;Z1741785991	180.089878	0.7514700000000001	both	enammol	pluskal_enammol_5002_L17_id
VMONVJKJUDZYIE-UHFFFAOYSA-N	VMONVJKJUDZYIE	O=C(O)Cn1ccccc1=O	O=C(O)Cn1ccccc1=O	56546-36-2	56546-36-2;(2-oxopyridin-1(2H)-yl)acetic acid;2-(2-oxopyridin-1(2H)-yl)acetic acid;2-(2-oxo-1,2-dihydropyridin-1-yl)acetic acid;2-(2-oxopyridin-1-yl)acetic acid;(2-Oxo-2H-pyridin-1-yl)-acetic acid;MFCD05863303;(2-Oxo-1(2H)-pyridinyl)acetic acid;1(2h)-pyridineacetic acid, 2-oxo-;pyridoneacetic acid;CHEMBL60603;SCHEMBL1280773;1-Carboxymethyl-2(1H)-pyridone;HMS1700P09;BBL010063;STK711148;AKOS000263939;2-(2-oxopyridin-1(2H)-yl)aceticacid;(2-Oxo-1(2H)-pyridinyl)acetic acid #;BS-13388;SY082228;BB 0218334;CS-0038742;FT-0719199;EN300-11714;2-[2-OXO-1(2H)-PYRIDINYL]ACETIC ACID;AO-840/42718085;(2-Oxo-2H-pyridin-1-yl)-acetic acid, AldrichCPR;J-510197;Z57985357;F8881-7762	153.042593	0.8327900000000001	both	enammol	pluskal_enammol_5002_L18_id
AYSRSCFNOFICJX-UHFFFAOYSA-N	AYSRSCFNOFICJX	Cc1cc(-n2ncc(C(=O)O)c2C)ccc1	Cc1cc(-n2ncc(C(=O)O)c2C)ccc1	5-methyl-1-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid	5-methyl-1-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid;1014039-19-0;5-Methyl-1-M-tolyl-1H-pyrazole-4-carboxylic acid;5-methyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid;SCHEMBL15168083;AKOS000202404;CS-0244926;EN300-29683;Z235361367;5-methyl-1-(3-methylphenyl)-1H-pyrazole-4-carboxylicacid	216.089878	1.8332	positive	enammol	pluskal_enammol_5002_L18_id
WJGPPSANQXLPMY-UHFFFAOYSA-N	WJGPPSANQXLPMY	CC1CC(C(=O)O)CCS1(=O)=O	CC1CC(C(=O)O)CCS1(=O)=O	2287333-78-0	2287333-78-0;CC1S(CCC(C1)C(=O)O)(=O)=O;2-methyl-1,1-dioxothiane-4-carboxylic acid;SCHEMBL18204640;EN300-6082676;2-methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid;Z3073159106	192.04563	0.2843000000000001	negative	enammol	pluskal_enammol_5002_L18_id
BIUIFJPSZVWHIX-UHFFFAOYSA-N	BIUIFJPSZVWHIX	O=C(O)c1ccccc1C(=O)N1CCCCC1	O=C(O)c1ccccc1C(=O)N1CCCCC1	20320-44-9	20320-44-9;2-(piperidin-1-ylcarbonyl)benzoic acid;o-(Piperidinocarbonyl)benzoic acid;2-(piperidine-1-carbonyl)benzoic acid;BENZOIC ACID, o-(PIPERIDINOCARBONYL)-;3M0TMG2SGU;O-(Piperidinocarbonyl)-benzoic acid;NSC-175179;Benzoic acid, 2-(1-piperidinylcarbonyl)-;2-(1-piperidinylcarbonyl)Benzoic acid;NSC 175179;BRN 0193956;UNII-3M0TMG2SGU;Oprea1_109173;Oprea1_173583;WLN: T6NTJ AVR BVQ;CBDivE_000515;5-20-02-00474 (Beilstein Handbook Reference);SCHEMBL16051336;DTXSID80174218;2-(piperidinocarbonyl)benzoic acid;HMS1611G06;MFCD00443957;NSC175179;AKOS000264038;SB43263;BS-21880;CS-0212947;FT-0747906;EN300-09401;A898391;SR-01000454999;2-(1-Piperidinylcarbonyl)-benzoic acid, AldrichCPR;J-506547;SR-01000454999-1;Z56917375	233.105193	1.90148	positive	enammol	pluskal_enammol_5002_L18_id
TUQLGMBKBYEDMH-UHFFFAOYSA-N	TUQLGMBKBYEDMH	O=C(O)c1c(C2CC2)scn1	O=C(O)c1c(C2CC2)scn1	5-cyclopropyl-1,3-thiazole-4-carboxylic acid	5-cyclopropyl-1,3-thiazole-4-carboxylic acid;1701968-49-1;SCHEMBL23354437;BTC96849;AKOS022711603;5-cyclopropyl-1,3-thiazole-4-carboxylicacid;EN300-378327;Z1862834525	169.019749	1.60928	positive	enammol	pluskal_enammol_5002_L18_id
BWHBURIQMNDWSY-UHFFFAOYSA-N	BWHBURIQMNDWSY	Cn1ncc(C2CCC2)c1C(=O)O	Cn1ncc(C2CCC2)c1C(=O)O	4-cyclobutyl-1-methyl-1H-pyrazole-5-carboxylic acid	4-cyclobutyl-1-methyl-1H-pyrazole-5-carboxylic acid;1779923-99-7;4-cyclobutyl-2-methylpyrazole-3-carboxylic acid;AKOS033934433;EN300-263614;4-cyclobutyl-1-methyl-1H-pyrazole-5-carboxylicacid;Z2429434761	180.089878	1.27638	both	enammol	pluskal_enammol_5002_L18_id
ZCYGMFCBXFGAKO-UHFFFAOYSA-N	ZCYGMFCBXFGAKO	O=C(O)Cc1nn(-c2ccccc2)nc1	O=C(O)Cc1nn(-c2ccccc2)nc1	2-(2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid	2-(2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid;64404-13-3;2-(2-phenyltriazol-4-yl)acetic acid;DTXSID20653855;AKOS026729237;EN300-42766;(2-Phenyl-2H-1,2,3-triazol-4-yl)acetic acid;2-(2-phenyl-2H-1,2,3-triazol-4-yl)aceticacid;Z431551016	203.069477	0.6496799999999998	missing	enammol	pluskal_enammol_5002_L18_id
QFHHXGIQFCFBNA-UHFFFAOYSA-N	QFHHXGIQFCFBNA	Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1	Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1	937607-08-4	937607-08-4;[4-(difluoromethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid;2-[4-(difluoromethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid;2-(4-(Difluoromethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;MFCD08697720;2-[4-(Difluoromethyl)-3,6-dimethyl-pyrazolo[3,4-b]pyridin-1-yl]acetic acid;2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetic acid;STK351361;AKOS000317021;CCG-320788;SB85601;CS-0264410;EN300-92731;Z1263738625;2-(4-(Difluoromethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)aceticacid	255.081933	1.47779	both	enammol	pluskal_enammol_5002_L18_id
IKMAFDSYDTXWHQ-UHFFFAOYSA-N	IKMAFDSYDTXWHQ	CCn1cc(C(=O)O)c(C2CC2)n1	CCn1cc(C(=O)O)c(C2CC2)n1	3-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid	3-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid;1006446-33-8;3-cyclopropyl-1-ethylpyrazole-4-carboxylic acid;MFCD04970942;DTXSID20599128;BBL038062;STK347019;AKOS000302317;PS-18113;SY069656;CS-0112633;EN300-92698;F50972;3-Cyclopropyl-1-ethyl-pyrazole-4-carboxylic acid;3-Cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylicacid;Z1198165066	180.089878	1.3691799999999998	positive	enammol	pluskal_enammol_5002_L19_id
BJFLDJZPVCRZIL-UHFFFAOYSA-N	BJFLDJZPVCRZIL	Cn1ncc2c1cc(C(=O)O)cc2O	Cn1ncc2c1cc(C(=O)O)cc2O	4-hydroxy-1-methyl-1H-indazole-6-carboxylic acid	4-hydroxy-1-methyl-1H-indazole-6-carboxylic acid;1556216-36-4;4-hydroxy-1-methylindazole-6-carboxylic acid;AKOS023781226;EN300-187938;4-hydroxy-1-methyl-1H-indazole-6-carboxylicacid;Z1890107945	192.053492	0.0315599999999999	both	enammol	pluskal_enammol_5002_L19_id
HXAURPVDLSPCAU-RKDXNWHRSA-N	HXAURPVDLSPCAU	Cn1nc(C2CC2C(=O)O)c2ccccc21	Cn1nc([C@@H]2C[C@H]2C(=O)O)c2ccccc21	2227803-25-8	2227803-25-8;2751337-37-6;EN300-1805860;(1R,2R)-2-(1-Methylindazol-3-yl)cyclopropane-1-carboxylic acid;(1R,2R)-2-(1-Methyl-1H-indazol-3-yl)cyclopropane-1-carboxylic acid;rac-(1R,2R)-2-(1-methyl-1H-indazol-3-yl)cyclopropane-1-carboxylic acid;rel-(1R,2R)-2-(1-Methyl-1H-indazol-3-yl)cyclopropane-1-carboxylic acid	216.089878	1.27827	positive	enammol	pluskal_enammol_5002_L19_id
XTLDPQQUIMHNNC-UHFFFAOYSA-N	XTLDPQQUIMHNNC	Cc1c(C(=O)O)c(=O)[nH]cc1	Cc1c(C(=O)O)c(=O)[nH]cc1	38076-81-2	38076-81-2;2-Hydroxy-4-methylnicotinic acid;2-Hydroxy-4-methyl-nicotinic acid;2-hydroxy-4-methylpyridine-3-carboxylic acid;2-Hydroxy-4-methylpridine-3-carboxylic acid;4-METHYL-2-OXO-1H-PYRIDINE-3-CARBOXYLIC ACID;MFCD09033815;4-Methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid;3-Pyridinecarboxylicacid, 1,2-dihydro-4-methyl-2-oxo-;2-Hydroxy-4-methylnicotinicacid;1,2-dihydro-4-methyl-2-oxo-3-pyridinecarboxylic acid;SCHEMBL2223763;SCHEMBL10766873;AMY6389;DTXSID90495840;XTLDPQQUIMHNNC-UHFFFAOYSA-N;AKOS006332469;AKOS015867047;AS-5257;SB53832;SY147931;CS-0169237;FT-0682789;E78505;EN300-128295;A873928;2-HYDROXY-4-METHYL-3-PYRIDINECARBOXYLICACID;4-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid;Z1623872049	153.042593	1.17199	both	enammol	pluskal_enammol_5002_L19_id
PETJXGDSENRIBW-UHFFFAOYSA-N	PETJXGDSENRIBW	O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2	O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2	AKOS011928385	AKOS011928385;Z993990098;2-[(quinolin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid	256.084792	1.0849700000000002	both	enammol	pluskal_enammol_5002_L19_id
JACPEZMHJSYZFG-UHFFFAOYSA-N	JACPEZMHJSYZFG	Cc1cc(C(=O)NC2(C(=O)O)CCC2)ccc1	Cc1cc(C(=O)NC2(C(=O)O)CCC2)ccc1	AKOS016971646	AKOS016971646;Z1436302433;1-(3-methylbenzamido)cyclobutane-1-carboxylic acid	233.105193	1.6226999999999996	both	enammol	pluskal_enammol_5002_L19_id
BERLCVCBOXAQDJ-UHFFFAOYSA-N	BERLCVCBOXAQDJ	COc1c(C(=O)O)c(=O)[nH]cc1	COc1c(C(=O)O)c(=O)[nH]cc1	87853-70-1	87853-70-1;4-Methoxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid;4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid;4-METHOXY-2-OXO-1H-PYRIDINE-3-CARBOXYLIC ACID;SCHEMBL10762448;SCHEMBL19377843;3-carboxy-4-methoxy-2-pyridone;DTXSID70702423;MFCD20654516;AKOS026742587;SB39305;BS-50169;CS-0181840;E82257;EN300-156318;4-Methoxy-2-oxo-1,2-dihydropyridine-3-carboxylicacid;Z1262545042	169.037508	0.4644699999999999	both	enammol	pluskal_enammol_5002_L19_id
GQQZLSKOGOTHBN-UHFFFAOYSA-N	GQQZLSKOGOTHBN	CNc1c2ccc(C(=O)O)cc2ncn1	CNc1c2ccc(C(=O)O)cc2ncn1	4-(methylamino)quinazoline-7-carboxylic acid	4-(methylamino)quinazoline-7-carboxylic acid;941236-69-7;AKOS002670041;4-(methylamino)quinazoline-7-carboxylicacid;EN300-254605;Z1117878514	203.069477	0.50596	both	enammol	pluskal_enammol_5002_L19_id
UPWQMWYEKFQIGO-UHFFFAOYSA-N	UPWQMWYEKFQIGO	Cn1c(C(=O)O)nnc1-c1ccccc1	Cn1c(C(=O)O)nnc1-c1ccccc1	4-METHYL-5-PHENYL-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID	4-METHYL-5-PHENYL-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID;1542553-16-1;EN300-112048;4-METHYL-5-PHENYL-4H-1,2,4-TRIAZOLE-3-CARBOXYLICACID;lithium(1+) 4-methyl-5-phenyl-4H-1,2,4-triazole-3-carboxylate	203.069477	0.7455699999999998	missing	enammol	pluskal_enammol_5002_L20_id
GPGYWAUYOJUXIY-UHFFFAOYSA-N	GPGYWAUYOJUXIY	O=C(O)CC1CCn2cncc2C1	O=C(O)CC1CCn2cncc2C1	1367954-06-0	"1367954-06-0;EN300-1268204;2-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-7-yl}acetic acid;2-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-7-yl)acetic acid;2-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-7-yl}acetic acid hydrochloride;2230802-93-2;2-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-7-yl)acetic acid hydrochloride;""2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl)acetic acid;hydrochloride"";EN300-6472557;Z3293348754"	180.089878	0.8654900000000001	both	enammol	pluskal_enammol_5002_L20_id
MDWSHIHKYUGHSP-UHFFFAOYSA-N	MDWSHIHKYUGHSP	CNc1c(C(=O)O)cc(F)cc1	CNc1c(C(=O)O)cc(F)cc1	5-fluoro-2-(methylamino)benzoic acid	5-fluoro-2-(methylamino)benzoic acid;1342468-64-7;SCHEMBL9882948;5-fluoro-2-(methylamino)benzoicacid;AKOS012343742;CS-0372952;EN300-67517;Z1080487080	169.053907	1.13028	both	enammol	pluskal_enammol_5002_L20_id
OMDHLBCOZZZQIC-UHFFFAOYSA-N	OMDHLBCOZZZQIC	O=C(O)c1nncn1C1CC1	O=C(O)c1nncn1C1CC1	4-Cyclopropyl-4H-1,2,4-triazole-3-carboxylic acid	"4-Cyclopropyl-4H-1,2,4-triazole-3-carboxylic acid;1547004-36-3;EN300-681960;4-Cyclopropyl-4H-1,2,4-triazole-3-carboxylicacid;sodium 4-cyclopropyl-4H-1,2,4-triazole-3-carboxylate;""Sodium;4-cyclopropyl-1,2,4-triazole-3-carboxylate"";2287318-21-0;EN300-6745581;Z3502974630"	153.053826	0.2564899999999998	missing	enammol	pluskal_enammol_5002_L20_id
AHVBATBBFVYBGJ-UHFFFAOYSA-N	AHVBATBBFVYBGJ	CN1C(=O)CCC(C(=O)O)C1c1ccccc1	CN1C(=O)CCC(C(=O)O)C1c1ccccc1	1-methyl-6-oxo-2-phenylpiperidine-3-carboxylic acid	1-methyl-6-oxo-2-phenylpiperidine-3-carboxylic acid;951976-64-0;1218344-45-6;rac-(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxylic acid, trans;rel-(2R,3R)-1-Methyl-6-oxo-2-phenyl-3-piperidinecarboxylic acid;SCHEMBL22492017;BNB97664;MFCD07377674;STK719728;AKOS005535503;NS-03081;CS-0260545;EN300-75414;1-methyl-6-oxo-2-phenyl-3-piperidinecarboxylic acid;Z1178483382	233.105193	1.62599	both	enammol	pluskal_enammol_5002_L20_id
KNJZSRZUSLBDSJ-UHFFFAOYSA-N	KNJZSRZUSLBDSJ	O=C1CNc2c(cc(C(=O)O)cc2)N1	O=C1CNc2c(cc(C(=O)O)cc2)N1	3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid	3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid;702669-54-3;3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic Acid;1,2,3,4-TETRAHYDRO-3-OXOQUINOXALINE-6-CARBOXYLIC ACID;3-Oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylicacid;SCHEMBL3557861;DTXSID00365904;MFCD03830201;SC4301;STK887700;AKOS002338959;AS-54666;CS-0047642;EN300-66719;3-Oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylic acid;F0920-6959;Z234898281	192.053492	-0.06713	missing	enammol	pluskal_enammol_5002_L20_id
CSRAZBQUAVXIOL-UHFFFAOYSA-N	CSRAZBQUAVXIOL	O=C(O)c1nn(-c2ncc(C(F)(F)F)cc2)cc1	O=C(O)c1nn(-c2ncc(C(F)(F)F)cc2)cc1	1006962-72-6	1006962-72-6;1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-3-carboxylic acid;1-(5-(Trifluoromethyl)pyridin-2-yl)-1H-pyrazole-3-carboxylic acid;1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-3-carboxylic acid;SCHEMBL14152508;CSRAZBQUAVXIOL-UHFFFAOYSA-N;MFCD08696966;STK510110;AKOS000315948;BB 0261282;CS-0264292;EN300-92530;1-(5-(Trifluoromethyl)pyridin-2-yl)-1H-pyrazole-3-carboxylicacid;1-[5-(TRIFLUOROMETHYL)-2-PYRIDYL]-1H-PYRAZOLE-3-CARBOXYLIC ACID	257.041211	1.68487	negative	enammol	pluskal_enammol_5002_L20_id
YLLKMSOYYAPTFG-UHFFFAOYSA-N	YLLKMSOYYAPTFG	Cc1ccc(-n2ncc(C(=O)O)c2C)cc1	Cc1ccc(-n2ncc(C(=O)O)c2C)cc1	5-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid	5-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid;288251-47-8;5-methyl-1-(4-methylphenyl)pyrazole-4-carboxylic Acid;5-Methyl-1-(p-tolyl)-1H-pyrazole-4-carboxylic acid;5-Methyl-1-p-tolyl-1H-pyrazole-4-carboxylic acid;SCHEMBL6052256;DTXSID90377773;YLLKMSOYYAPTFG-UHFFFAOYSA-N;MFCD04122757;AKOS000141433;CS-0215747;EN300-29782;5-Methyl-1-(p-tolyl)-1H-pyrazole-4-carboxylicacid;1-(4-methylphenyl)-5-methylpyrazole-4-carboxylic acid;Z241107252	216.089878	1.8332	positive	enammol	pluskal_enammol_5002_L20_id
YCDMTIOUKDGVLV-UHFFFAOYSA-N	YCDMTIOUKDGVLV	CCc1c(C(=O)O)nc(-c2ccccc2)[nH]1	CCc1c(C(=O)O)nc(-c2ccccc2)[nH]1	5-ethyl-2-phenyl-1H-imidazole-4-carboxylic acid	5-ethyl-2-phenyl-1H-imidazole-4-carboxylic acid;1156729-69-9;starbld0025133;AKOS009479949;EN300-196019;Z424779754	216.089878	1.84786	both	enammol	pluskal_enammol_5002_L21_id
XOVLKCCLXCOOOZ-UHFFFAOYSA-N	XOVLKCCLXCOOOZ	O=C(O)c1nn2c(C3CC3)ccnc2c1	O=C(O)c1nn2c(C3CC3)ccnc2c1	7-cyclopropylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid	7-cyclopropylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid;832114-69-9;7-Cyclopropyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;MFCD04053086;SCHEMBL16418800;STK350441;AKOS000312660;CS-0264434;EN300-92787;7-cyclopropylpyrazolo[1,5-a]pyrimidine-2-carboxylicacid;Z1263738681;7-cyclopropyl-pyrazolo[1,5- a ]pyrimidine-2-carboxylic acid	203.069477	0.9812699999999996	positive	enammol	pluskal_enammol_5002_L21_id
SGKQDTRMEGROBF-UHFFFAOYSA-N	SGKQDTRMEGROBF	CC(C(=O)O)n1ccc(C2CC2)n1	CC(C(=O)O)n1ccc(C2CC2)n1	2-(3-cyclopropyl-1H-pyrazol-1-yl)propanoic acid	2-(3-cyclopropyl-1H-pyrazol-1-yl)propanoic acid;1006446-48-5;MFCD04970949;2-(3-cyclopropylpyrazol-1-yl)propanoic acid;SCHEMBL21462908;BBL040071;STK349807;AKOS000311160;CS-0264433;EN300-92785;2-(3-cyclopropyl-1H-pyrazol-1-yl)propanoicacid	180.089878	1.35139	both	enammol	pluskal_enammol_5002_L21_id
UBEKXLWMTSODOC-UHFFFAOYSA-N	UBEKXLWMTSODOC	O=C(O)c1cn(-c2ccccc2C(F)(F)F)nn1	O=C(O)c1cn(-c2ccccc2C(F)(F)F)nn1	1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid	1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid;1049872-71-0;1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid;AKOS009209030;CS-0246226;EN300-31997;F2157-1329;Z336286710;1-[(2-trifluoromethyl)phenyl]-1h-1,2,3-triazole-4-carboxylic acid;1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylicacid	257.041211	1.68487	positive	enammol	pluskal_enammol_5002_L21_id
HOCPLCUGWRFUKT-UHFFFAOYSA-N	HOCPLCUGWRFUKT	O=C(O)C1(n2nccn2)CC1	O=C(O)C1(n2nccn2)CC1	1-(Triazol-2-yl)cyclopropane-1-carboxylic acid	1-(Triazol-2-yl)cyclopropane-1-carboxylic acid;2309454-35-9;EN300-1722017;Z3247733639;1-(2H-1,2,3-triazol-2-yl)cyclopropane-1-carboxylic acid	153.053826	-0.1482000000000005	negative	enammol	pluskal_enammol_5002_L21_id
FZCNKLLKDQIBAZ-UHFFFAOYSA-N	FZCNKLLKDQIBAZ	O=C(O)c1ccc(Cn2cccn2)o1	O=C(O)c1ccc(Cn2cccn2)o1	386736-99-8	386736-99-8;5-(1H-pyrazol-1-ylmethyl)-2-furoic acid;5-Pyrazol-1-ylmethyl-furan-2-carboxylic acid;5-(pyrazol-1-ylmethyl)furan-2-carboxylic acid;5-((1H-Pyrazol-1-yl)methyl)furan-2-carboxylic acid;5-(1H-pyrazol-1-ylmethyl)furan-2-carboxylic acid;5-[(1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid;ChemDiv3_006001;Oprea1_586300;DTXSID20354638;HMS1490A17;BBL013561;CCG-24864;MFCD02253715;STK026972;AKOS000145556;RS-0377;SB61099;WAY-310714;IDI1_023911;5-Pyrazol-1-ylmethylfuran-2-carboxylic acid;BB 0220697;CS-0452077;EU-0016979;EN300-37332;F11812;AB00995180-01;5-(1H-Pyrazol-1-ylmethyl)-2-furoic acid, AldrichCPR;Z240995996	192.053492	1.1131799999999998	both	enammol	pluskal_enammol_5002_L21_id
LVYBCZIDQKJNFP-UHFFFAOYSA-N	LVYBCZIDQKJNFP	NC(C(=O)O)c1cc(F)ccc1	NC(C(=O)O)c1cc(F)ccc1	7292-74-2	7292-74-2;2-amino-2-(3-fluorophenyl)acetic acid;Amino-(3-fluoro-phenyl)-acetic acid;3-Fluoro-DL-phenylglycine;Amino-(3-fluorophenyl)acetic acid;DL-3-FLUOROPHENYLGLYCINE;MFCD00049325;3-Fluorophenylglycine;DL-2-(3-fluorophenyl)glycine;NSC101465;H-DL-Phg(3-F)-OH;SCHEMBL431704;CHEMBL4063644;LVYBCZIDQKJNFP-UHFFFAOYSA-N;DTXSID901297540;AKOS000176155;AKOS016051389;alpha-Amino-3-fluorobenzeneacetic acid;6L-341S;AB02084;AB05384;AB88401;Benzeneacetic acid, a-amino-3-fluoro-;NSC-101465;AMINO-(3-FLUORO-PHENYL)-ACETICACID;BB 0249649;CS-0106493;FT-0636418;FT-0694631;EN300-70164;F2167-0076;Z317024592	169.053907	0.8553900000000001	missing	enammol	pluskal_enammol_5002_L21_id
CFGKWSDAMXTRHE-MWLCHTKSSA-N	CFGKWSDAMXTRHE	CC(c1ccccc1)N1CC(C(=O)O)CC1=O	C[C@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O	(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid	(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid;99735-43-0;(R)-5-OXO-1-((R)-1-PHENYLETHYL)PYRROLIDINE-3-CARBOXYLIC ACID;MFCD03093924;(1'R,3R)-1-(1'-PHENYLETHYL)-5-OXO-3-PYRROLIDINE CARBOXYLIC ACID;SCHEMBL523698;CFGKWSDAMXTRHE-MWLCHTKSSA-N;AMY12061;AKOS027282697;AS-30075;CS-0053322;(1R,3R)-1-(1-Phenylethyl)-5-oxo-3-pyrrol;EN300-198826;A858434;(R)-5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid;1-[1-(R)-phenylethyl]-5-oxopyrrolidine-3-(R)-carboxylic acid;(1'r, 3r)-1-(1'-phenylethyl)-5-oxo-3-pyrrolidine carboxylic acid;(1'r,3r)-1-(1'-phenylethyl)-5-oxo-3-pyrrolidinecarboxylic acid;(1'R,3R)-1-(1'Phenylethyl)-5-oxo-3-pyrrolidine carboxylic acid;(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylicacid;(1'R,3R)-(+)-1-(1'-Phenylethyl)-5-oxo-3-pyrrolidinecarboxylic acid, 97%	233.105193	1.6259900000000005	both	enammol	pluskal_enammol_5002_L21_id
NLPKFUWSHQAPJY-UHFFFAOYSA-N	NLPKFUWSHQAPJY	CC(C(=O)O)c1c(F)cccn1	CC(C(=O)O)c1c(F)cccn1	potassium 2-(3-fluoropyridin-2-yl)propanoate	"potassium 2-(3-fluoropyridin-2-yl)propanoate;1803571-04-1;""potassium;2-(3-fluoropyridin-2-yl)propanoate"";AKOS026742976;potassium2-(3-fluoropyridin-2-yl)propanoate;EN300-189985"	169.053907	1.35409	positive	enammol	pluskal_enammol_5002_L22_id
NXLLJAFDWSUDJZ-UHFFFAOYSA-N	NXLLJAFDWSUDJZ	Cn1c(=O)[nH]c2c1ccc(C(=O)O)c2	Cn1c(=O)[nH]c2c1ccc(C(=O)O)c2	19950-97-1	19950-97-1;1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid;1-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acid;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;1H-Benzimidazole-5-carboxylic acid, 2,3-dihydro-1-methyl-2-oxo-;1H-Benzimidazole-5-carboxylicacid,2,3-dihydro-1-methyl-2-oxo-(9CI);SCHEMBL1144927;DTXSID10560140;NXLLJAFDWSUDJZ-UHFFFAOYSA-N;MFCD11131632;AKOS000210918;HE-0735;CS-0151146;FT-0682030;EN300-55034;D83158;J-504915;Z327223546;1-Methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid;1-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylicacid;1-methyl-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid;1h-benzimidazole-5-carboxylic acid,2,3-dihydro-1-methyl-2-oxo-	192.053492	0.98156	both	enammol	pluskal_enammol_5002_L22_id
RUCYPGJTZPSUSL-UHFFFAOYSA-N	RUCYPGJTZPSUSL	Cc1cc(C(=O)O)nn1-c1ccccn1	Cc1cc(C(=O)O)nn1-c1ccccn1	340720-08-3	340720-08-3;5-methyl-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid;5-methyl-1-pyridin-2-ylpyrazole-3-carboxylic acid;5-Methyl-1-(pyridin-2-yl)-1H-pyrazole -3-carboxylic acid;AKOS009096442;KS-7031;EN300-132587;5-methyl-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylicacid;Z285225376	203.069477	0.97449	positive	enammol	pluskal_enammol_5002_L22_id
YAWPIGWXURCZPH-UHFFFAOYSA-N	YAWPIGWXURCZPH	Cn1cc2c(n1)CCCC2C(=O)O	Cn1cc2c(n1)CCCC2C(=O)O	1557768-83-8	1557768-83-8;2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carboxylic acid;2-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid;SCHEMBL19642859;AKOS023658398;EN300-195061;2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carboxylicacid	180.089878	0.81518	positive	enammol	pluskal_enammol_5002_L22_id
IBVUUXDFPPZZIP-UHFFFAOYSA-N	IBVUUXDFPPZZIP	O=C(O)c1c2NCCn2nc1	O=C(O)c1c2NCCn2nc1	126352-85-0	126352-85-0;2,3-Dihydro-1H-imidazo[1,2-b]pyrazole-7-carboxylic acid;1H,2H,3H-pyrazolo[1,5-a]imidazole-7-carboxylic acid;2,5-Dihydro-3H-imidazo[1,2-b]pyrazole-7-carboxylic acid;1H-Imidazo[1,2-b]pyrazole-7-carboxylic acid, 2,3-dihydro-;1H-Imidazo[1,2-b]pyrazole-7-carboxylicacid,2,3-dihydro-(9CI);DTXSID40665697;BFA35285;AKOS023401299;AT20547;EN300-118852;2,3-Dihydro-1H-imidazo[1,2-b]pyrazole-7-carboxylicacid;Z1216829446;1h-imidazo[1,2-b]pyrazole-7-carboxylic acid,2,3-dihydro-	153.053826	-0.4285200000000004	positive	enammol	pluskal_enammol_5002_L22_id
CGSLGWNCHWGFOV-UHFFFAOYSA-N	CGSLGWNCHWGFOV	Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)C)c1C	Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)C)c1C	3-(dimethylsulfamoyl)-4,5-dimethylbenzoic acid	3-(dimethylsulfamoyl)-4,5-dimethylbenzoic acid;851168-78-0;BJB16878;AKOS008972232;CS-0237557;3-(dimethylsulfamoyl)-4,5-dimethylbenzoicacid;EN300-18534;SR-01000051724;SR-01000051724-1;Z65519613	257.072179	0.9798	negative	enammol	pluskal_enammol_5002_L22_id
DTAZEQDCEJDDAA-UHFFFAOYSA-N	DTAZEQDCEJDDAA	Cc1c(NC(=O)C2CCC2)cc(C(=O)O)cc1	Cc1c(NC(=O)C2CCC2)cc(C(=O)O)cc1	3-[(cyclobutylcarbonyl)amino]-4-methylbenzoic acid	3-[(cyclobutylcarbonyl)amino]-4-methylbenzoic acid;915921-04-9;3-(cyclobutanecarbonylamino)-4-methylbenzoic acid;3-(Cyclobutanecarboxamido)-4-methylbenzoic acid;3-cyclobutaneamido-4-methylbenzoic acid;DTXSID80588179;BBL013934;MFCD08569893;STK411275;AKOS000127454;VS-04054;CS-0280058;3-(Cyclobutanecarboxamido)-4-methylbenzoicacid;3-[(cyclobutylcarbonyl)amino]-4-methylbenzoicacid;3-[(Cyclobutanecarbonyl)amino]-4-methylbenzoic acid;Z85893168	233.105193	1.94179	both	enammol	pluskal_enammol_5002_L22_id
ZKFHNXWVHGPBRH-UHFFFAOYSA-N	ZKFHNXWVHGPBRH	Cc1cc(C(=O)O)c(C)n1-c1ccccn1	Cc1cc(C(=O)O)c(C)n1-c1ccccn1	2,5-dimethyl-1-(pyridin-2-yl)-1H-pyrrole-3-carboxylic acid	2,5-dimethyl-1-(pyridin-2-yl)-1H-pyrrole-3-carboxylic acid;953894-68-3;2,5-dimethyl-1-pyridin-2-yl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylic acid;AKOS000139158;EN300-31903;Z239549256;2,5-dimethyl-1-(pyridin-2-yl)-1H-pyrrole-3-carboxylicacid	216.089878	1.8332	positive	enammol	pluskal_enammol_5002_L22_id
HYBRAUPLUXQZEG-UHFFFAOYSA-N	HYBRAUPLUXQZEG	Cc1ccc(Cn2cc(C(=O)O)cn2)cc1	Cc1ccc(Cn2cc(C(=O)O)cn2)cc1	1-(4-methylbenzyl)-1H-pyrazole-4-carboxylic acid	1-(4-methylbenzyl)-1H-pyrazole-4-carboxylic acid;1006452-67-0;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid;1-(p-Tolylmethyl)pyrazole-4-carboxylic acid;1-(4-methyl-benzyl)-1H-pyrazole-4-carboxylic acid;MFCD06805381;1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylic acid;SCHEMBL948453;HYBRAUPLUXQZEG-UHFFFAOYSA-N;BBL040306;STK350148;AKOS000309081;CS-0264359;EN300-92648;1-(4-methylbenzyl)-1H-pyrazole-4-carboxylicacid	216.089878	1.77389	missing	enammol	pluskal_enammol_5002_M3_id
KBCMAFCOTKGLPA-UHFFFAOYSA-N	KBCMAFCOTKGLPA	CN1CCC(Cc2ccccc2)(C(=O)O)C1=O	CN1CCC(Cc2ccccc2)(C(=O)O)C1=O	3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylic acid	3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylic acid;1955541-76-0;AKOS033919888;EN300-263121;3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylicacid;Z2418421198	233.105193	1.10749	positive	enammol	pluskal_enammol_5002_M3_id
UWNLVSVYDLBPRD-UHFFFAOYSA-N	UWNLVSVYDLBPRD	Cn1cc(C(=O)O)c(-c2cnccc2)n1	Cn1cc(C(=O)O)c(-c2cnccc2)n1	1-methyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid	1-methyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid;1152510-52-5;1-methyl-3-pyridin-3-ylpyrazole-4-carboxylic acid;CWB51052;AKOS009307513;EN300-53125;1-methyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylicacid;F8881-5074;Z381389774	203.069477	0.7455699999999998	positive	enammol	pluskal_enammol_5002_M3_id
BGPGKAMXDIQKIM-UHFFFAOYSA-N	BGPGKAMXDIQKIM	COc1cn2ncc(C(=O)O)c2cc1	COc1cn2ncc(C(=O)O)c2cc1	1378686-25-9	1378686-25-9;6-Methoxy-pyrazolo[1,5-a]pyridine-3-carboxylic acid;6-methoxypyrazolo[1,5-a]pyridine-3-carboxylic acid;SCHEMBL21816255;MFCD20660827;AKOS023412976;SB33212;CS-0341830;EN300-269611;6-methoxypyrazolo[1,5-a]pyridine-3-carboxylicacid;Z1262560964	192.053492	0.3097699999999997	positive	enammol	pluskal_enammol_5002_M3_id
LENAXFKYNMFUKU-UHFFFAOYSA-N	LENAXFKYNMFUKU	CC(C)(C)c1ncc(C(=O)O)o1	CC(C)(C)c1ncc(C(=O)O)o1	1216002-44-6	1216002-44-6;2-tert-butyl-1,3-oxazole-5-carboxylic acid;2-tert-butyloxazole-5-carboxylic acid;2-(tert-Butyl)oxazole-5-carboxylic acid;SCHEMBL573128;LENAXFKYNMFUKU-UHFFFAOYSA-N;AT18518;2-(tert-Butyl)oxazole-5-carboxylicacid;CS-0527855;FT-0727543;EN300-310971;Z1251353625	169.073893	1.56088	both	enammol	pluskal_enammol_5002_M3_id
XRRZHYACDZYENX-UHFFFAOYSA-N	XRRZHYACDZYENX	O=C(O)c1c(C(F)(F)F)ocn1	O=C(O)c1c(C(F)(F)F)ocn1	5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid	5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1432678-50-6;5-(trifluoromethyl)oxazole-4-carboxylic acid;SCHEMBL17859552;DTXSID501247917;AT13890;CS-0308448;4-Oxazolecarboxylic acid, 5-(trifluoromethyl)-;EN300-120364;5-(trifluoromethyl)-1,3-oxazole-4-carboxylicacid	180.998678	1.28218	negative	enammol	pluskal_enammol_5002_M3_id
KNNHTKAHCUXOSK-UHFFFAOYSA-N	KNNHTKAHCUXOSK	O=C(O)C1CN(C(=O)C2CC23CC3)c2ccccc21	O=C(O)C1CN(C(=O)C2CC23CC3)c2ccccc21	AKOS027225569	AKOS027225569;Z2376826970;1-{spiro[2.2]pentane-1-carbonyl}-2,3-dihydro-1H-indole-3-carboxylic acid	257.105193	1.56618	both	enammol	pluskal_enammol_5002_M3_id
RGNVUHJJYMULLH-UHFFFAOYSA-N	RGNVUHJJYMULLH	Cc1cc(=O)c(C(=O)O)n[nH]1	Cc1cc(=O)c(C(=O)O)n[nH]1	6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid	6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid;17417-56-0;6-methyl-4-oxo-1H-pyridazine-3-carboxylic acid;SCHEMBL4773963;AKOS026743595;CS-0120632;FT-0716513;EN300-127785;6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylicacid;Z1262531104	154.037842	0.5669899999999999	both	enammol	pluskal_enammol_5002_M3_id
CQEIZYGGTNLXOM-UHFFFAOYSA-N	CQEIZYGGTNLXOM	Cc1c(C(=O)O)cnn1-c1ccccn1	Cc1c(C(=O)O)cnn1-c1ccccn1	241798-60-7	241798-60-7;5-Methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid;5-methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxylic acid;5-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-methyl-1-(2-pyridinyl)-1h-pyrazole-4-carboxylic acid;MFCD09050085;5-Methyl-1-(2-pyridyl)pyrazole-4-carboxylic acid;SCHEMBL3517338;DTXSID70588340;CQEIZYGGTNLXOM-UHFFFAOYSA-N;AKOS000133607;LS-03927;FT-0684417;EN300-35723;A878002;5-Methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylicacid;Z241107284;5-Methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxylic acid, AldrichCPR	203.069477	0.97449	positive	enammol	pluskal_enammol_5002_M4_id
LPYTYYLNGJGJGW-UHFFFAOYSA-N	LPYTYYLNGJGJGW	Cc1nn(-c2ccccc2)c(C)c1C(=O)O	Cc1nn(-c2ccccc2)c(C)c1C(=O)O	3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid	3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid;61226-19-5;3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid;MFCD02656670;SCHEMBL2938583;DTXSID00346450;LPYTYYLNGJGJGW-UHFFFAOYSA-N;BBL011655;STK299214;AKOS000263893;CCG-251665;AS-68930;A8498;BB 0241013;FT-0614659;EN300-06526;H11439;3,5-Dimethyl-1-phenyl-pyrazole-4-carboxylic acid;AG-205/40992295;SR-01000536340;SR-01000536340-1;1H-Pyrazole-4-carboxylicacid,3,5-dimethyl-1-phenyl-;Z56943811;3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbox ylic acid;F2124-0021;3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid, AldrichCPR	216.089878	1.8332	positive	enammol	pluskal_enammol_5002_M4_id
AYKFTXZIWVTYQM-UHFFFAOYSA-N	AYKFTXZIWVTYQM	COc1c(C(=O)O)c2nccn2cc1	COc1c(C(=O)O)c2nccn2cc1	7-METHOXYIMIDAZO[1,2-A]PYRIDINE-8-CARBOXYLIC ACID	"7-METHOXYIMIDAZO[1,2-A]PYRIDINE-8-CARBOXYLIC ACID;834868-56-3;Imidazo[1,2-a]pyridine-8-carboxylic acid, 7-methoxy-;SCHEMBL4194243;DTXSID50727654;AYKFTXZIWVTYQM-UHFFFAOYSA-N;EN300-1588208;7-Methoxyimidazo[1,2-alpha]pyridine-8-carboxylic Acid;imidazo[1,2-a]pyridine-8-carboxylic acid,7-methoxy-;7-methoxyimidazo[1,2-a]pyridine-8-carboxylic acid hydrochloride;2193058-80-7;""7-methoxyimidazo[1,2-a]pyridine-8-carboxylic acid;hydrochloride"";starbld0024867;EN300-1698413"	192.053492	0.3097699999999997	positive	enammol	pluskal_enammol_5002_M4_id
JJNBMNOFEWLXRC-UHFFFAOYSA-N	JJNBMNOFEWLXRC	Cn1cncc(C(=O)O)c1=O	Cn1cncc(C(=O)O)c1=O	397310-83-7	397310-83-7;1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid;1-METHYL-6-OXOPYRIMIDINE-5-CARBOXYLIC ACID;SCHEMBL783327;DTXSID10626250;AKOS023622218;AT13877;SB57012;1-methyl-6-oxo-pyrimidine-5-carboxylic acid;FT-0707942;EN300-295132;1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylicacid;5-pyrimidinecarboxylic acid,1,6-dihydro-1-methyl-6-oxo-	154.037842	0.3236799999999998	missing	enammol	pluskal_enammol_5002_M4_id
MGJCQGMJTNTRSM-UHFFFAOYSA-N	MGJCQGMJTNTRSM	O=C(O)c1coc(C(F)(F)F)n1	O=C(O)c1coc(C(F)(F)F)n1	1060816-01-4	1060816-01-4;2-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;2-(TRIFLUOROMETHYL)OXAZOLE-4-CARBOXYLIC ACID;2-(trifluoroMethyl)oxazole-4-carboxylicacid;SCHEMBL2481569;MGJCQGMJTNTRSM-UHFFFAOYSA-N;MFCD13189374;AKOS022706702;AB68291;AT18526;EN300-107467;Z1255440209	180.998678	1.28218	negative	enammol	pluskal_enammol_5002_M4_id
ZCFUUADBHFEUFP-UHFFFAOYSA-N	ZCFUUADBHFEUFP	CC(C)(C)c1c(C(=O)O)nco1	CC(C)(C)c1c(C(=O)O)nco1	5-tert-butyl-1,3-oxazole-4-carboxylic acid	5-tert-butyl-1,3-oxazole-4-carboxylic acid;914637-34-6;5-tert-Butyl-oxazole-4-carboxylic acid;5-(tert-Butyl)-1,3-oxazole-4-carboxylic acid;MFCD07376154;DTXSID001247817;AKOS010901642;CH-0708;SB39879;5-(tert-Butyl)oxazole-4-carboxylic Acid;SY152117;5-tert-butyl-1,3-oxazole-4-carboxylicacid;D93662;EN300-151646;5-(1,1-Dimethylethyl)-4-oxazolecarboxylic acid;F8882-7386;Z838909120	169.073893	1.56088	both	enammol	pluskal_enammol_5002_M4_id
ZTGMJCHTVFENOR-UHFFFAOYSA-N	ZTGMJCHTVFENOR	CCn1nc(C(F)(F)F)c(C(=O)O)c1C(F)F	CCn1nc(C(F)(F)F)c(C(=O)O)c1C(F)F	5-(difluoromethyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	5-(difluoromethyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1394690-57-3;5-(DIFLUOROMETHYL)-1-ETHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXYLIC ACID;C8H7F5N2O2;AKOS026728735;EN300-90948;Z1259400714;5-(difluoromethyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	258.042769	2.39347	negative	enammol	pluskal_enammol_5002_M4_id
CFGKWSDAMXTRHE-ONGXEEELSA-N	CFGKWSDAMXTRHE	CC(c1ccccc1)N1CC(C(=O)O)CC1=O	C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O	173340-19-7	173340-19-7;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(S)-5-Oxo-1-((S)-1-phenylethyl)pyrrolidine-3-carboxylic acid;(1's,3s)-1-(1'-Phenylethyl)-5-oxo-3-pyrrolidine carboxylic acid;3-Pyrrolidinecarboxylic acid, 5-oxo-1-[(1S)-1-phenylethyl]-, (3S)-;(1/'S, 3S)-1-(1/'-PHENYLETHYL)-5-OXO-3-PYRROLIDINE CARBOXYLIC ACID;MFCD03427553;CFGKWSDAMXTRHE-ONGXEEELSA-N;(1'S,3S)-(-)-1-(1'-Phenylethyl)-5-oxopyrrolidine-3-carboxylic acid;SCHEMBL1713614;DTXSID70352346;(S)-5-Oxo-1-((S)-1-phenylethyl)pyrrolidine-3-carboxylicacid;AMY34425;YGA34019;(1'S, 3S)-1-(1'-PHENYLETHYL)-5-OXO-3-PYRROLIDINE CARBOXYLIC ACID;AKOS016845621;AS-50450;CS-0053258;EN300-266700;P10265;J-010896;(3S)-1-((S)-1-Phenylethyl)-5-oxo-3-pyrrolidinecarboxylic acid;(1'S,3S)-(-)-1-(1'-Phenylethyl)-5-oxopyrrolidine-3-carboxylic acid, 97%	233.105193	1.6259900000000005	both	enammol	pluskal_enammol_5002_M4_id
VAHXOHHQHVUNQS-UHFFFAOYSA-N	VAHXOHHQHVUNQS	O=C(O)c1cc(F)c(-c2ccncc2)cc1	O=C(O)c1cc(F)c(-c2ccncc2)cc1	3-fluoro-4-(pyridin-4-yl)benzoic acid	3-fluoro-4-(pyridin-4-yl)benzoic acid;1214359-83-7;3-fluoro-4-pyridin-4-ylbenzoic acid;AKOS010971891;3-fluoro-4-(pyridin-4-yl)benzoicacid;CS-0242422;EN300-248919;A1-14561;Z851823706	217.053907	2.1511700000000005	both	enammol	pluskal_enammol_5002_M5_id
VIJQAWCUVDTCAZ-UHFFFAOYSA-N	VIJQAWCUVDTCAZ	O=C(O)c1nn2CCOc2c1	O=C(O)c1nn2CCOc2c1	1239722-75-8	1239722-75-8;2,3-Dihydropyrazolo[5,1-b]oxazole-6-carboxylic acid;2H,3H-pyrazolo[3,2-b][1,3]oxazole-6-carboxylic acid;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid;SCHEMBL21331023;MFCD16547294;STL415315;AKOS022904988;NS-01187;CS-0442860;EN300-181688;A937422;2,3-Dihydropyrazolo[5,1-b]oxazole-6-carboxylicacid;F2147-1053;Z1255385486	154.037842	-0.5434200000000002	positive	enammol	pluskal_enammol_5002_M5_id
HFNGQBQJYXCYHC-UHFFFAOYSA-N	HFNGQBQJYXCYHC	O=C(O)c1c(C(F)(F)F)nco1	O=C(O)c1c(C(F)(F)F)nco1	4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid	4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;1780365-46-9;MFCD29906751;AKOS022673199;AT18612;4-(Trifluoromethyl)-5-oxazolecarboxylic acid;EN300-136533;4-(trifluoromethyl)-1,3-oxazole-5-carboxylicacid;4-(TRIFLUOROMETHYL)OXAZOLE-5-CARBOXYLIC ACID;Z1675167401	180.998678	1.28218	negative	enammol	pluskal_enammol_5002_M5_id
XCASDHUJXYSWLK-UHFFFAOYSA-N	XCASDHUJXYSWLK	Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O	Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O	875163-17-0	875163-17-0;1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid;1-methyl-4-(pyrrolidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid;1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid;MLS002156286;SCHEMBL3748013;CHEMBL1397349;HMS3072G17;MFCD07838407;AKOS000135738;SMR001238793;CS-0241743;EN300-23741;Z164706356;1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylicacid;1-Methyl-4-(pyrrolidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid, AldrichCPR	258.067428	0.3450799999999995	both	enammol	pluskal_enammol_5002_M5_id
OPCBOWAZJXKJPJ-UHFFFAOYSA-N	OPCBOWAZJXKJPJ	Cc1c(C(=O)O)cc(NC(=O)C2CCC2)cc1	Cc1c(C(=O)O)cc(NC(=O)C2CCC2)cc1	5-(Cyclobutanecarboxamido)-2-methylbenzoic acid	5-(Cyclobutanecarboxamido)-2-methylbenzoic acid;AKOS006265512;CS-0345193;Z1143323881;1271690-74-4;5-cyclobutaneamido-2-methylbenzoic acid	233.105193	1.94179	both	enammol	pluskal_enammol_5002_M5_id
QHVKPNMWZIYYKD-UHFFFAOYSA-N	QHVKPNMWZIYYKD	CC(CC(=O)O)c1cc2ccccc2[nH]1	CC(CC(=O)O)c1cc2ccccc2[nH]1	3-(1H-indol-2-yl)butanoic acid	3-(1H-indol-2-yl)butanoic acid;1499218-97-1;SCHEMBL9407553;3-(1H-indol-2-yl)butanoicacid;AKOS022920044;EN300-184103;Z1509025184	203.094629	2.26297	missing	enammol	pluskal_enammol_5002_M5_id
UPUSQQDRPCEUNX-UHFFFAOYSA-N	UPUSQQDRPCEUNX	Cc1nnc(CCC(=O)O)n1C	Cc1nnc(CCC(=O)O)n1C	1249642-11-2	"1249642-11-2;AKOS010635359;EN300-1139104;3-(dimethyl-4H-1,2,4-triazol-3-yl)propanoic acid;3-(4,5-Dimethyl-4H-1,2,4-triazol-3-yl)propanoicacid;3-(4,5-Dimethyl-4H-1,2,4-triazol-3-yl)propanoic acid;3-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)propanoic acid hydrochloride;2225147-03-3;3-(dimethyl-4h-1,2,4-triazol-3-yl)propanoic acid hydrochloride;""3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoic acid;hydrochloride"";starbld0022718;EN300-1721328;Z3223857728"	169.085127	0.0312999999999998	both	enammol	pluskal_enammol_5002_M5_id
PTAZIOFIOQWQFE-UHFFFAOYSA-N	PTAZIOFIOQWQFE	CC1(C(=O)O)CCOC12CC2(F)F	CC1(C(=O)O)CCOC12CC2(F)F	2167187-51-9	2167187-51-9;1,1-difluoro-7-methyl-4-oxaspiro[2.4]heptane-7-carboxylic acid;2,2-Difluoro-7-methyl-4-oxaspiro[2.4]heptane-7-carboxylic acid;AKOS037478133;EN300-1387219	192.059801	1.2754	negative	enammol	pluskal_enammol_5002_M5_id
JULAETYRRYJIAR-NSHDSACASA-N	JULAETYRRYJIAR	CC(C)C(C(=O)O)N1Cc2ccccc2C1=O	CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O	180923-77-7	180923-77-7;(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid;(S)-3-methyl-2-(1-oxoisoindolin-2-yl)butanoic acid;MFCD09851562;(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid;CHEMBL40463;SCHEMBL15110161;JULAETYRRYJIAR-NSHDSACASA-N;HMS1625G13;STK500464;AKOS001502976;CCG-131261;EH-0715;CS-0080263;EN300-186452;SR-01000127056;A1-03872;SR-01000127056-1;(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoicacid;(2S)-3-METHYL-2-(1-OXO-3H-ISOINDOL-2-YL)BUTANOIC ACID;(2S)-3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid	233.105193	1.64218	both	enammol	pluskal_enammol_5002_M6_id
KBXHYBZGGLURJU-UHFFFAOYSA-N	KBXHYBZGGLURJU	O=C(O)Cn1cccnc1=O	O=C(O)Cn1cccnc1=O	95209-83-9	95209-83-9;(2-oxopyrimidin-1(2H)-yl)acetic acid;2-(2-Oxopyrimidin-1(2H)-yl)acetic acid;2-(2-oxopyrimidin-1-yl)acetic acid;(2-Oxo-2H-pyrimidin-1-yl)-acetic acid;2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid;[2-oxopyrimidin-1(2H)-yl]acetic acid;1(2H)-Pyrimidineacetic acid, 2-oxo-;(2-Oxo-1(2H)-pyrimidinyl)acetic acid;SCHEMBL1155881;DTXSID80360270;KBXHYBZGGLURJU-UHFFFAOYSA-N;MFCD06011114;STK503381;1(2h)-pyrimidineacetic acid,2-oxo-;AKOS000147078;SB56132;2-(2-Oxopyrimidin-1(2H)-yl)aceticacid;AS-62766;BB 0237692;CS-0039063;FT-0679107;EN300-35789;W12296;(2-Oxo-1(2H)-pyrimidinyl)acetic acid, AldrichCPR;F8880-4423;Z245435552	154.037842	0.2277900000000001	both	enammol	pluskal_enammol_5002_M6_id
UVIKIZJWOLGNSL-UHFFFAOYSA-N	UVIKIZJWOLGNSL	O=C(O)c1noc2c1cc(F)cc2	O=C(O)c1noc2c1cc(F)cc2	5-fluoro-1,2-benzoxazole-3-carboxylic acid	5-fluoro-1,2-benzoxazole-3-carboxylic acid;894789-50-5;SCHEMBL13576771;AKOS022911613;AT29240;5-fluoro-1,2-benzoxazole-3-carboxylicacid;EN300-253824;Z1262557114	181.017521	1.1819699999999995	missing	enammol	pluskal_enammol_5002_M6_id
TYNHPLJFWKDNTJ-UHFFFAOYSA-N	TYNHPLJFWKDNTJ	Cc1cc2c(cc1)[nH]c(C)c2CC(=O)O	Cc1cc2c(cc1)[nH]c(C)c2CC(=O)O	5435-40-5	5435-40-5;(2,5-dimethyl-1H-indol-3-yl)acetic acid;2-(2,5-dimethyl-1H-indol-3-yl)acetic acid;(2,5-Dimethyl-1H-indol-3-yl)-acetic acid;NSC21431;Oprea1_605120;MLS000067289;SCHEMBL6102581;CHEMBL1409643;DTXSID00281372;HMS1618I10;HMS2485H22;BBL008168;MFCD02664400;NSC-21431;STK052156;AKOS000283133;SMR000124813;VS-01841;2-(2,5-dimethyl-1H-indol-3-yl)aceticacid;BB 0248929;CS-0205915;EN300-31788;2-(2,5-Dimethyl-1h-indol-3-yl)-acetic acid;J-505493;F2113-0490	203.094629	1.81929	positive	enammol	pluskal_enammol_5002_M6_id
NRZRFCYMYYPTFR-UHFFFAOYSA-N	NRZRFCYMYYPTFR	CC(C)C(C(=O)O)c1ncn[nH]1	CC(C)C(C(=O)O)c1ncn[nH]1	EN300-1697854	"EN300-1697854;3-methyl-2-(1H-1,2,4-triazol-3-yl)butanoic acid;1558086-07-9;sodium 3-methyl-2-(1H-1,2,4-triazol-3-yl)butanoate;2174008-18-3;""sodium;3-methyl-2-(1H-1,2,4-triazol-5-yl)butanoate"";starbld0020074;EN300-1697220;Z3071943584"	169.085127	0.57419	both	enammol	pluskal_enammol_5002_M6_id
QBMVXMQGHLNPHJ-UHFFFAOYSA-N	QBMVXMQGHLNPHJ	O=C(O)c1cc2c(cc1)c(=O)n1CCCCCc1n2	O=C(O)c1cc2c(cc1)c(=O)n1CCCCCc1n2	108561-87-1	108561-87-1;12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carboxylic acid;12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid;12-Oxo-6,7,8,9,10,12-hexahydro-azepino[2,1-b]quinazoline-3-carboxylic acid;MFCD04621705;Azepino[2,1-b]quinazoline-3-carboxylicacid, 6,7,8,9,10,12-hexahydro-12-oxo-;CHEMBL287920;DTXSID20368472;BBL040763;STK351025;12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxylic acid;AKOS000121767;CS-0218405;EN300-00873;Z56964332;12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carboxylicacid;12-oxo-6,7,8,9,10,12-hexahydro-azepino[2,1-b]quinazoline-3-carboxylic acid, AldrichCPR;6,7,8,9,10,12-Hexahydro-12-oxoazepino[2,1-b]quinazoline-3-carboxylic acid	258.100442	2.1831499999999995	both	enammol	pluskal_enammol_5002_M6_id
CJVFVBJENHBBOL-UHFFFAOYSA-N	CJVFVBJENHBBOL	Cn1ccc(-n2cnc(C(=O)O)c2)n1	Cn1ccc(-n2cnc(C(=O)O)c2)n1	1-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxylic acid	"1-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxylic acid;1536742-93-4;AKOS018344284;CS-0290262;EN300-1723747;1-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxylic acid hydrochloride;2228674-36-8;""1-(1-methylpyrazol-3-yl)imidazole-4-carboxylic acid;hydrochloride"";starbld0012346;EN300-1726340;Z3271237663"	192.064725	0.0592799999999999	positive	enammol	pluskal_enammol_5002_M6_id
XEWJNPORMBGGKZ-UHFFFAOYSA-N	XEWJNPORMBGGKZ	Cc1c(CC(=O)O)nc(-c2ccccc2)o1	Cc1c(CC(=O)O)nc(-c2ccccc2)o1	2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid	2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid;107367-98-6;(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid;2-(5-methyl-2-phenyloxazol-4-yl)acetic acid;Peliglitazar metabolite M2;SLX00C8903;5-Methyl-2-phenyl-4-oxazoleacetic acid;5-methyl-2-phenyloxazol-4-ylacetic acid;UNII-SLX00C8903;(5-methyl-2-phenyloxazol-4-yl)acetic acid;4-Oxazoleacetic acid, 5-methyl-2-phenyl-;SMR000126723;Maybridge1_002118;MLS000544966;SCHEMBL893027;CHEMBL1482432;HMS547I06;DTXSID40379409;XEWJNPORMBGGKZ-UHFFFAOYSA-N;HMS2340K10;MFCD00100005;AKOS001386735;CCG-235164;SDCCGMLS-0065875.P001;2-Phenyl-5-methyloxazole-4-acetic acid;2-phenyl-5-methyl-4-oxazolyiacetic acid;2-phenyl-5-methyl-4-oxazolylacetic acid;2-Phenyl-5-methyloxazol-4-ylacetic acid;CS-0206208;FT-0608703;(5-methyl-2-phenyl-1,3-oxazolyl)acetic acid;(5-methyl-2-phenyl-oxazol-4-yl)-acetic acid;EN300-26876;2-(5-Methyl-2-phenyl-4-oxazolyl) acetic acid;D78784;2-(5-methyl-2-phenyl-oxazol-4-yl)-acetic acid;1X-0928;A801682;A853291;BRD-K11197715-001-07-7;Z235338179;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid, AldrichCPR	217.073893	1.78768	positive	enammol	pluskal_enammol_5002_M6_id
VLRYOFORWCUUGY-UHFFFAOYSA-N	VLRYOFORWCUUGY	O=C(O)C1C2CCCC1CNC2	O=C(O)C1C2CCCC1CNC2	3-azabicyclo[3.3.1]nonane-9-carboxylic acid	"3-azabicyclo[3.3.1]nonane-9-carboxylic acid;1240562-16-6;3-azabicyclo[3.3.1]nonane-9-carboxylicacid;SCHEMBL21853315;AKOS023778966;AB86262;SB15675;EN300-77493;3-azabicyclo[3.3.1]nonane-9-carboxylic acid hydrochloride;1240527-74-5;3-Azabicyclo[3.3.1]nonane-9-carboxylic acid HCl;""3-azabicyclo[3.3.1]nonane-9-carboxylic acid;hydrochloride"";MFCD19381984;AKOS026741744;SB15676;AS-51412;CS-0056622;EN300-79405;P12619;3-azabicyclo[3.3.1]nonane-9-carboxylicacidhydrochloride;Z1020801212;3-azabicyclo[3.3.1]nonane-9-carboxylic acid, hydrochloride (1:1)"	169.110279	0.7066999999999999	positive	enammol	pluskal_enammol_5002_M7_id
YNRHBDHKWWXQSI-UHFFFAOYSA-N	YNRHBDHKWWXQSI	Cc1c(C(=O)O)ccc(NC(=O)c2cccn2C)c1	Cc1c(C(=O)O)ccc(NC(=O)c2cccn2C)c1	AKOS011100161	AKOS011100161;Z877702274;2-methyl-4-(1-methyl-1H-pyrrole-2-amido)benzoic acid	258.100442	1.73928	both	enammol	pluskal_enammol_5002_M7_id
XPHNBRIOESOWQT-UHFFFAOYSA-N	XPHNBRIOESOWQT	O=C(O)c1c2OCCn2nc1	O=C(O)c1c2OCCn2nc1	1286755-21-2	1286755-21-2;2,3-Dihydropyrazolo[5,1-b]oxazole-7-carboxylic acid;2H,3H-PYRAZOLO[3,2-B][1,3]OXAZOLE-7-CARBOXYLIC ACID;MFCD27995919;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-7-carboxylic acid;SCHEMBL18418884;DTXSID201211298;AKOS023557039;KS-8756;CS-0343134;EN300-303519;P19337;2,3-Dihydropyrazolo[5,1-b]oxazole-7-carboxylicacid;Pyrazolo[5,1-b]oxazole-7-carboxylic acid, 2,3-dihydro-	154.037842	-0.5434200000000002	positive	enammol	pluskal_enammol_5002_M7_id
KLVFERIITBXTIL-UHFFFAOYSA-N	KLVFERIITBXTIL	O=C(O)C1(c2ncc(F)cc2)CC1	O=C(O)C1(c2ncc(F)cc2)CC1	1302580-98-8	1302580-98-8;1-(5-fluoropyridin-2-yl)cyclopropanecarboxylic acid;1-(5-fluoropyridin-2-yl)cyclopropane-1-carboxylic acid;SCHEMBL1759727;KLVFERIITBXTIL-UHFFFAOYSA-N;CCC58098;MFCD20646242;AKOS027393474;SB13444;DS-18715;CS-0044922;C72203;EN300-130854;1-(5-fluoropyridin-2-yl)cyclopropanecarboxylicacid;1-(5-fluoro-pyridin-2-yl)-cyclopropanecarboxylic acid;Z1262529303	181.053907	1.28219	positive	enammol	pluskal_enammol_5002_M7_id
WECJIZTWHCBWCY-UHFFFAOYSA-N	WECJIZTWHCBWCY	CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1	CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1	2309468-51-5	2309468-51-5;1,6-Diethyl-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;EN300-6764809;Z3637082787;1,6-diethyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	233.116427	1.42767	both	enammol	pluskal_enammol_5002_M7_id
DPQFYUVHQLRVGR-UHFFFAOYSA-N	DPQFYUVHQLRVGR	O=C(O)CCc1cc2c(cc1)OCC2	O=C(O)CCc1cc2c(cc1)OCC2	215057-28-6	215057-28-6;2,3-dihydro-1-benzofuran-5-propanoic acid;3-(2,3-Dihydrobenzofuran-5-yl)propanoic acid;3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid;2,3-dihydrobenzofuran-5-propanoic acid;3-(2,3-dihydrobenzo[b]furan-5-yl)propanoic acid;2,3-Dihydro-5-benzofuranpropanoic acid;MFCD03102298;Maybridge3_002835;5-Benzofuranpropanoic acid, 2,3-dihydro-;SCHEMBL81136;DTXSID00384655;DPQFYUVHQLRVGR-UHFFFAOYSA-N;HMS1439A19;CS-M3399;AC-342;CCG-49824;STL373039;AKOS009157604;AB92785;FS-1746;2,3-Dihydrobenzofuran-5-Propionic Acid;IDI1_014222;2,3-dihydro-1-benzofuran-5-propanoicacid;AM20030353;FT-0653385;3-(2,3-Dihydrobenzofuran-5-yl)propionic acid;A25092;EN300-104870;3-(2,3-dihydro-benzofuran-5-yl)propanoic acid;SR-01000639254-1;Z448237234;3-(2,3-dihydrobenzofuran-5-yl)propanoic acid, AldrichCPR	192.078644	1.06687	missing	enammol	pluskal_enammol_5002_M7_id
WVVUGOCPOVLEAI-UHFFFAOYSA-N	WVVUGOCPOVLEAI	CC(C(=O)O)n1ccc2ccccc2c1=O	CC(C(=O)O)n1ccc2ccccc2c1=O	344461-41-2	344461-41-2;2-(1-Oxoisoquinolin-2(1H)-yl)propanoic acid;2-(1-oxoisoquinolin-2-yl)propanoic acid;SCHEMBL312028;2-(1-oxo-1,2-dihydroisoquinolin-2-yl)propanoic acid;AKOS017558889;2-(1-Oxoisoquinolin-2(1H)-yl)propanoicacid;EN300-188219	217.073893	2.11857	both	enammol	pluskal_enammol_5002_M7_id
TYOCDHCKTWANIR-UHFFFAOYSA-N	TYOCDHCKTWANIR	O=C(O)Cc1ccccc1C(F)(F)F	O=C(O)Cc1ccccc1C(F)(F)F	2-(Trifluoromethyl)phenylacetic acid	2-(Trifluoromethyl)phenylacetic acid;3038-48-0;2-[2-(trifluoromethyl)phenyl]acetic acid;Benzeneacetic acid, 2-(trifluoromethyl)-;2-(2-(Trifluoromethyl)phenyl)acetic acid;2-Trifluoromethylphenylacetic acid;[2-(trifluoromethyl)phenyl]acetic acid;(alpha,alpha,alpha-Trifluoro-o-tolyl)acetic acid;MFCD00004327;2-(Trifluoromethyl)benzeneacetic acid;O-(TRIFLUOROMETHYL)PHENYLACETIC ACID;SCHEMBL187791;DTXSID90871882;o-Trifluoromethylphenylacetic acid;26224FDZ8F;(2-trifluoromethylphenyl)acetic acid;2-trifluoromethyl phenyl acetic acid;o-(Trifluoromethyl)benzeneacetic acid;2,4-trifluoromethyl-phenylacetic acid;AKOS005218002;CS-W004851;PS-8153;AC-25732;SY020111;2-(Trifluoromethyl)phenylacetic acid, 98%;AM20060021;FT-0608972;FT-0650772;T1661;EN300-70094;A21848;Acetic acid, (alpha,alpha,alpha-trifluoro-o-tolyl)-;W-106947;Q63399772;Z362118782;(ALPHA,ALPHA,ALPHA-TRIFLUORO-ORTHO-TOLYL)ACETIC ACID	204.039814	2.2230800000000004	missing	enammol	pluskal_enammol_5002_M7_id
TTZOSKADNJZIGW-VXGBXAGGSA-N	TTZOSKADNJZIGW	O=C(O)C1CCOC1c1nccn1-c1ccccc1	O=C(O)[C@@H]1CCO[C@H]1c1nccn1-c1ccccc1	1864003-60-0	1864003-60-0;2-(1-phenyl-1H-imidazol-2-yl)oxolane-3-carboxylic acid, trans;(2R,3R)-2-(1-phenylimidazol-2-yl)oxolane-3-carboxylic acid;(2R,3R)-2-(1-phenyl-1H-imidazol-2-yl)oxolane-3-carboxylic acid;EN300-1698043;(2R,3R)-2-(1-Phenyl-1H-imidazol-2-yl)tetrahydrofuran-3-carboxylic acid;rac-(2R,3R)-2-(1-phenyl-1H-imidazol-2-yl)oxolane-3-carboxylic acid	258.100442	1.78978	positive	enammol	pluskal_enammol_5002_M8_id
OKGXVHRWLUXELM-UHFFFAOYSA-N	OKGXVHRWLUXELM	COc1cccc(C2(C(=O)O)CC2)c1	COc1cccc(C2(C(=O)O)CC2)c1	1-(3-Methoxyphenyl)cyclopropanecarboxylic acid	1-(3-Methoxyphenyl)cyclopropanecarboxylic acid;74205-29-1;1-(3-methoxyphenyl)cyclopropane-1-carboxylic acid;MFCD00297151;Cyclopropanecarboxylicacid, 1-(3-methoxyphenyl)-;SCHEMBL1465003;DTXSID10651744;OKGXVHRWLUXELM-UHFFFAOYSA-N;AKOS004912044;AB05933;SY066067;TS-02709;1-(3-methoxyphenyl)cyclopropanecarboxylicacid;BB 0323093;CS-0054274;FT-0690655;E10035;EN300-206540;1-(3-METHOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID;1-(3-METHOXY-PHENYL)-CYCLOPROPANECARBOXYLICACID;Z801751982	192.078644	1.29428	missing	enammol	pluskal_enammol_5002_M8_id
SZPIDZDJXAGATI-UHFFFAOYSA-N	SZPIDZDJXAGATI	O=C(O)Cc1ccn[nH]c1=O	O=C(O)Cc1ccn[nH]c1=O	2-(3-oxo-2,3-dihydropyridazin-4-yl)acetic acid	2-(3-oxo-2,3-dihydropyridazin-4-yl)acetic acid;62089-16-1;2-(6-oxo-1H-pyridazin-5-yl)acetic acid;EN300-211756;2-(3-oxo-2,3-dihydropyridazin-4-yl)aceticacid	154.037842	0.2421799999999998	positive	enammol	pluskal_enammol_5002_M8_id
DLOYVGILSMWXGH-UHFFFAOYSA-N	DLOYVGILSMWXGH	Cc1cc(C(=O)O)c(C)n1-c1ncccn1	Cc1cc(C(=O)O)c(C)n1-c1ncccn1	2,5-dimethyl-1-(pyrimidin-2-yl)-1H-pyrrole-3-carboxylic acid	2,5-dimethyl-1-(pyrimidin-2-yl)-1H-pyrrole-3-carboxylic acid;1016505-56-8;2,5-dimethyl-1-pyrimidin-2-ylpyrrole-3-carboxylic acid;AKOS000163908;EN300-306406;Z316174602;2,5-dimethyl-1-(pyrimidin-2-yl)-1H-pyrrole-3-carboxylicacid	217.085127	1.2282	positive	enammol	pluskal_enammol_5002_M8_id
GRTQNUBXPMAZRB-UHFFFAOYSA-N	GRTQNUBXPMAZRB	N#CC1(C(=O)O)CC12CCOCC2	N#CC1(C(=O)O)CC12CCOCC2	2173996-86-4	2173996-86-4;1-CYANO-6-OXASPIRO[2.5]OCTANE-1-CARBOXYLIC ACID;2-Cyano-6-oxaspiro[2.5]octane-2-carboxylic acid;AKOS034140532;AT31329;EN300-1609093;Z3037370693	181.073893	0.78148	negative	enammol	pluskal_enammol_5002_M8_id
PTTFWJPLXOUJMB-UHFFFAOYSA-N	PTTFWJPLXOUJMB	O=C(O)C1CC2CCCCN2C1	O=C(O)C1CC2CCCCN2C1	octahydroindolizine-2-carboxylic acid	octahydroindolizine-2-carboxylic acid;103521-84-2;1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxylic acid;octahydroindolizine-2-carboxylicacid;Octahydro-2-indolizinecarboxylic acid;AKOS005256387;CS-0261020;EN300-76686;F2197-0144	169.110279	0.9454000000000002	positive	enammol	pluskal_enammol_5002_M8_id
RKIDLZFIIVDZNX-UHFFFAOYSA-N	RKIDLZFIIVDZNX	Cc1cc2c(cc1)oc(C(=O)O)cc2=O	Cc1cc2c(cc1)oc(C(=O)O)cc2=O	6-Methylchromone-2-carboxylic acid	6-Methylchromone-2-carboxylic acid;5006-44-0;6-methyl-4-oxo-4H-chromene-2-carboxylic acid;6-methyl-4-oxochromene-2-carboxylic acid;MFCD00239435;Maybridge3_003393;4h-1-benzopyran-2-carboxylic acid, 6-methyl-4-oxo-;6-METHYL-4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLIC ACID;Oprea1_814757;SCHEMBL379054;HMS1440K05;STR04891;STK891480;AKOS000295930;CCG-250404;MB01075;IDI1_014780;6-Methylchromone-2-carboxylic acid, 98%;BB 0255132;CS-0204687;FT-0635511;M2725;T72526;A827953;Z57066685	204.042259	2.16167	both	enammol	pluskal_enammol_5002_M8_id
AHYIJUKMQAHZNZ-UHFFFAOYSA-N	AHYIJUKMQAHZNZ	Cc1nn2c(C)c(CCC(=O)O)c(C)nc2c1	Cc1nn2c(C)c(CCC(=O)O)c(C)nc2c1	851116-09-1	851116-09-1;3-(2,5,7-Trimethyl-pyrazolo[1,5-a]pyrimidin-6-yl)-propionic acid;3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid;3-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid;F3305-0594;DTXSID80407073;HMS1732M14;BJB11609;AKOS000276328;BB 0219230;CS-0233376;FT-0677889;EN300-13309;VU0609684-1;SR-01000051645;SR-01000051645-1;3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)p;BRD-K13548692-001-01-9;Z90122374;3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoicacid	233.116427	1.23871	both	enammol	pluskal_enammol_5002_M8_id
DTJLXXLXQPOQBZ-UHFFFAOYSA-N	DTJLXXLXQPOQBZ	CCn1cc(C(=O)O)c(C)n1	CCn1cc(C(=O)O)c(C)n1	1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid	1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid;113131-46-7;1-ethyl-3-methylpyrazole-4-carboxylic acid;MFCD02090878;BAS 04879377;SCHEMBL954236;DTXSID70360087;DTJLXXLXQPOQBZ-UHFFFAOYSA-N;BBL013038;STK301317;AKOS000300849;RS-0361;FT-0741864;EN300-83500;F2167-4936;Z275169912;1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid, AldrichCPR	154.074228	0.8001999999999998	positive	enammol	pluskal_enammol_5002_M9_id
RWCQHNDCYHNDGW-UHFFFAOYSA-N	RWCQHNDCYHNDGW	CC(C)c1cc(C(=O)O)cc(=O)[nH]1	CC(C)c1cc(C(=O)O)cc(=O)[nH]1	90610-30-3	90610-30-3;2-hydroxy-6-(propan-2-yl)pyridine-4-carboxylic acid;2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-4-carboxylic acid;2-oxo-6-propan-2-yl-1H-pyridine-4-carboxylic acid;6-isopropyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid;SCHEMBL14919191;DTXSID20756572;BBL035124;STL408210;STL426098;AKOS015997596;AKOS017531327;VS-12897;EN300-125968;6-isopropyl-2-oxo-1,2-dihydropyridine-4-carboxylicacid;Z1587257461	181.073893	1.98697	both	enammol	pluskal_enammol_5002_M9_id
FOJUYVPUKKRARB-UHFFFAOYSA-N	FOJUYVPUKKRARB	O=C(O)CC1COCc2ccccc21	O=C(O)CC1COCc2ccccc21	245063-67-6	245063-67-6;3,4-Dihydro-1H-2-benzopyran-4-acetic acid;2-(3,4-dihydro-1H-isochromen-4-yl)acetic acid;SCHEMBL15056539;2-(Isochroman-4-yl)acetic acid;EN300-3508877;2-(3,4-dihydro-1H-2-benzopyran-4-yl)acetic acid	192.078644	1.66568	missing	enammol	pluskal_enammol_5002_M9_id
VQYABVKRHHIUFJ-KJFJCRTCSA-N	VQYABVKRHHIUFJ	O=C(O)C1CC2CCCCC2O1	O=C(O)C1C[C@@H]2CCCC[C@H]2O1	2309441-99-2	2309441-99-2;(3As,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylic acid;EN300-7352487;rac-(3aR,7aS)-octahydro-1-benzofuran-2-carboxylic acid	170.094294	1.4187	missing	enammol	pluskal_enammol_5002_M9_id
FYBWFQWSHYTONY-LURJTMIESA-N	FYBWFQWSHYTONY	Cc1cc(C(=O)NC(C)C(=O)O)c(Cl)cc1F	Cc1cc(C(=O)N[C@@H](C)C(=O)O)c(Cl)cc1F	AKOS030668929	AKOS030668929;Z1470645276;(2S)-2-[(2-chloro-4-fluoro-5-methylphenyl)formamido]propanoic acid	259.041149	1.881	both	enammol	pluskal_enammol_5002_M9_id
KUVPLFJZMWEDDF-UHFFFAOYSA-N	KUVPLFJZMWEDDF	Cc1c(CC(=O)O)nnn1-c1ccccc1	Cc1c(CC(=O)O)nnn1-c1ccccc1	2-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)acetic acid	2-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)acetic acid;1017470-94-8;2-(5-methyl-1-phenyltriazol-4-yl)acetic acid;AKOS002676477;CS-0250657;EN300-51788;(5-methyl-1-phenyl-1h-1,2,3-triazol-4-yl)acetic acid;Z445227336;2-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)aceticacid	217.085127	0.9033899999999996	positive	enammol	pluskal_enammol_5002_M9_id
PDPBEHRWSYREIE-UHFFFAOYSA-N	PDPBEHRWSYREIE	Cc1c(C(=O)O)oc(=O)c2ccccc12	Cc1c(C(=O)O)oc(=O)c2ccccc12	56661-74-6	56661-74-6;4-methyl-1-oxo-1H-isochromene-3-carboxylic acid;4-methyl-1-oxoisochromene-3-carboxylic acid;4-Methyl-1-oxo-1H-2-benzopyran-3-carboxylic acid;SCHEMBL10712200;DTXSID40495890;PDPBEHRWSYREIE-UHFFFAOYSA-N;4-Methylisocoumarin-3-carboxylic acid;AKOS022647729;4-methyl-isocoumarin-3-carboxylic acid;4-Methylisocoumarin -3- carboxylic acid;EN300-269294;4-methyl-1-oxo-1H-isochromene-3-carboxylicacid;Z1508929166	204.042259	2.16167	both	enammol	pluskal_enammol_5002_M9_id
AMGPSJPGXNFLRA-UHFFFAOYSA-N	AMGPSJPGXNFLRA	Cc1c(C)c(C2CCCN2CC(=O)O)ccc1	Cc1c(C)c(C2CCCN2CC(=O)O)ccc1	AKOS025440169	AKOS025440169;Z1263422060;2-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]acetic acid	233.141579	2.3608100000000007	positive	enammol	pluskal_enammol_5002_M9_id
PHRNVQSPHLGFID-UHFFFAOYSA-N	PHRNVQSPHLGFID	Cn1cc(Nc2cccc(C(=O)O)c2)cn1	Cn1cc(Nc2cccc(C(=O)O)c2)cn1	3-[(1-methyl-1H-pyrazol-4-yl)amino]benzoic acid	3-[(1-methyl-1H-pyrazol-4-yl)amino]benzoic acid;1354962-77-8;3-[(1-methylpyrazol-4-yl)amino]benzoic acid;MFCD20501923;AKOS022842669;CS-0263480;EN300-87369;3-[(1-methyl-1H-pyrazol-4-yl)amino]benzoicacid;Z1259075415	217.085127	1.0459699999999998	positive	enammol	pluskal_enammol_5002_M10_id
MPYNZRXSEXJNCV-UHFFFAOYSA-N	MPYNZRXSEXJNCV	CCN1CCC(C(=O)O)(c2ccccc2)CC1	CCN1CCC(C(=O)O)(c2ccccc2)CC1	1-ethyl-4-phenylpiperidine-4-carboxylic acid	"1-ethyl-4-phenylpiperidine-4-carboxylic acid;860114-08-5;SCHEMBL503892;AKOS008968087;1-ethyl-4-phenylpiperidine-4-carboxylicacid;1-Ethyl-4-phenyl-4-piperidinecarboxylic acid;EN300-79357;Z57770740;1-ethyl-4-phenylpiperidine-4-carboxylic acid hydrochloride;859964-88-8;""1-ethyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride"";EN300-219543;1-ethyl-4-phenylpiperidine-4-carboxylicacidhydrochloride"	233.141579	2.06999	positive	enammol	pluskal_enammol_5002_M10_id
IEXRRMGTTDOMLK-UHFFFAOYSA-N	IEXRRMGTTDOMLK	CCC(C(=O)O)n1cccn1	CCC(C(=O)O)n1cccn1	2-(1H-pyrazol-1-yl)butanoic acid	2-(1H-pyrazol-1-yl)butanoic acid;923526-87-8;2-pyrazol-1-ylbutanoic acid;SCHEMBL1155636;DTXSID80586418;2-(1H-pyrazol-1-yl)butanoicacid;YLB52687;MFCD08559401;STK347612;AKOS000319530;AKOS016344140;BS-36374;BB 0259286;FT-0743772;EN300-92771;Z223658280	154.074228	0.9187999999999998	both	enammol	pluskal_enammol_5002_M10_id
JEMOPDCSORUXMP-UHFFFAOYSA-N	JEMOPDCSORUXMP	O=C(O)C12CCC(C1)S(=O)(=O)CC2	O=C(O)C12CCC(C1)S(=O)(=O)CC2	2260930-73-0	2260930-73-0;2,2-Dioxo-2lambda6-thiabicyclo[3.2.1]octane-5-carboxylic acid;EN300-6503702;Z3409962529;2-Thiabicyclo[3.2.1]octane-5-carboxylic acid 2,2-dioxide	204.04563	0.4284000000000001	negative	enammol	pluskal_enammol_5002_M10_id
MWMADSWLEMOMEE-UHFFFAOYSA-N	MWMADSWLEMOMEE	Cc1c(C(=O)O)ccc(NC(=O)c2c(C)occ2)c1	Cc1c(C(=O)O)ccc(NC(=O)c2c(C)occ2)c1	AKOS011100153	AKOS011100153;Z877701630;2-methyl-4-(2-methylfuran-3-amido)benzoic acid	259.084458	2.24749	both	enammol	pluskal_enammol_5002_M10_id
MZTBZOYHVWOFEG-UHFFFAOYSA-N	MZTBZOYHVWOFEG	CC1(C(=O)O)OCCc2ccccc21	CC1(C(=O)O)OCCc2ccccc21	1936067-82-1	1936067-82-1;1-methyl-3,4-dihydro-1H-2-benzopyran-1-carboxylic acid;1-methyl-3,4-dihydroisochromene-1-carboxylic acid;AKOS034023369;EN300-57266;1-methyl-3,4-dihydro-1H-2-benzopyran-1-carboxylicacid;Z875079792	192.078644	1.44968	missing	enammol	pluskal_enammol_5002_M10_id
UXBGITNBLFSMPT-UHFFFAOYSA-N	UXBGITNBLFSMPT	O=C(O)C1(C2CC2)CCOCC1	O=C(O)C1(C2CC2)CCOCC1	4-cyclopropyloxane-4-carboxylic acid	4-cyclopropyloxane-4-carboxylic acid;1461705-35-0;4-cyclopropyloxane-4-carboxylicacid;AKOS022908502;EN300-137226	170.094294	1.2778	missing	enammol	pluskal_enammol_5002_M10_id
BARRKOGFPADROJ-UHFFFAOYSA-N	BARRKOGFPADROJ	O=C(O)c1cc(C2CCCC2)no1	O=C(O)c1cc(C2CCCC2)no1	3-cyclopentyl-1,2-oxazole-5-carboxylic acid	3-cyclopentyl-1,2-oxazole-5-carboxylic acid;902742-33-0;SCHEMBL11900265;CLB74233;AKOS008153426;3-Cyclopentylisoxazole-5-carboxylic acid;3-cyclopentyl-1,2-oxazole-5-carboxylicacid;CS-0265129;EN300-96591;Z975823512	181.073893	1.92098	negative	enammol	pluskal_enammol_5002_M10_id
VLQMAVVBCYNBQC-UHFFFAOYSA-N	VLQMAVVBCYNBQC	CCCn1cc(C(=O)O)cn1	CCCn1cc(C(=O)O)cn1	1-Propyl-1H-pyrazole-4-carboxylic acid	1-Propyl-1H-pyrazole-4-carboxylic acid;849612-71-1;1-propylpyrazole-4-carboxylic acid;MFCD04970190;MLS000716925;SCHEMBL4240582;CHEMBL1564555;HMS2630F11;AMY33144;ZIB61271;BBL040020;STK349735;AKOS000302378;1-Propyl-1H-pyrazole-4-carboxylicacid;SMR000278442;CS-0264416;EN300-92747;Z431977880	154.074228	0.9365899999999998	positive	enammol	pluskal_enammol_5002_M11_id
FVXAMIIYSHWIFD-UHFFFAOYSA-N	FVXAMIIYSHWIFD	CC(C)n1cc(CC(=O)O)c2ccccc21	CC(C)n1cc(CC(=O)O)c2ccccc21	1351393-96-8	1351393-96-8;(1-Isopropyl-1H-indol-3-yl)acetic acid;2-[1-(propan-2-yl)-1H-indol-3-yl]acetic acid;2-(1-isopropyl-1H-indol-3-yl)acetic acid;2-(1-propan-2-ylindol-3-yl)acetic acid;MFCD20502364;[1-(propan-2-yl)-1H-indol-3-yl]acetic acid;SCHEMBL11953217;BEC39396;BBL033136;STL373052;AKOS015955930;VS-11837;EN300-191891;Z1178487210	217.110279	2.3661700000000003	positive	enammol	pluskal_enammol_5002_M11_id
HYHGNSBTVTYOIK-UHFFFAOYSA-N	HYHGNSBTVTYOIK	O=C(O)c1nn(-c2ccccc2)cc1O	O=C(O)c1nn(-c2ccccc2)cc1O	4-hydroxy-1-phenyl-1H-pyrazole-3-carboxylic acid	"4-hydroxy-1-phenyl-1H-pyrazole-3-carboxylic acid;1006492-88-1;4-hydroxy-1-phenylpyrazole-3-carboxylic acid;NSC509379;SCHEMBL14821628;AKOS005208255;NSC-509379;BS-14002;EN300-09466;AB00724428-01;J-515466;Z56346963;F1967-0257;4-Hydroxy-1-phenyl-1H-pyrazole-3-carboxylic acid, AldrichCPR;potassium 4-hydroxy-1-phenyl-1H-pyrazole-3-carboxylate;1007190-44-4;""potassium;4-hydroxy-1-phenylpyrazole-3-carboxylate"";starbld0012520;EN300-18876"	204.053492	0.5689699999999998	both	enammol	pluskal_enammol_5002_M11_id
ZGECEPWDLKQSCH-UHFFFAOYSA-N	ZGECEPWDLKQSCH	CCc1cc(C(=O)O)cn(C)c1=O	CCc1cc(C(=O)O)cn(C)c1=O	5-ethyl-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	5-ethyl-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid;144152-23-8;5-ethyl-1-methyl-6-oxopyridine-3-carboxylic acid;SCHEMBL3163591;AKOS026728710;AT19290;EN300-140447;Z1262543792;5-ethyl-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylicacid	181.073893	1.43637	both	enammol	pluskal_enammol_5002_M11_id
HVWQCIOJZRZQSC-UHFFFAOYSA-N	HVWQCIOJZRZQSC	C=CCC1(C(=O)O)CCOCC1	C=CCC1(C(=O)O)CCOCC1	693824-80-5	693824-80-5;4-(prop-2-en-1-yl)oxane-4-carboxylic acid;4-Allyltetrahydro-2H-pyran-4-carboxylic acid;4-prop-2-enyloxane-4-carboxylic acid;SCHEMBL14261470;MFCD20658812;AKOS017531922;4-Allyltetrahydro-2H-pyran-4-carboxylicacid;CS-0139454;4-allyl-tetrahydro-2H-pyran-4-carboxylic acid;C77483;EN300-257511	170.094294	1.4439	missing	enammol	pluskal_enammol_5002_M11_id
DGNIOTMWXFAYIO-UHFFFAOYSA-N	DGNIOTMWXFAYIO	Cc1c(NC(=O)c2c(C)occ2)c(C(=O)O)ccc1	Cc1c(NC(=O)c2c(C)occ2)c(C(=O)O)ccc1	3-methyl-2-(2-methylfuran-3-amido)benzoic acid	3-methyl-2-(2-methylfuran-3-amido)benzoic acid;926252-81-5;3-methyl-2-[(2-methylfuran-3-)amido]benzoic acid;3-methyl-2-[(2-methylfuran-3-carbonyl)amino]benzoic acid;BMB25281;AKOS000128803;CS-0250766;EN300-52152;3-methyl-2-(2-methylfuran-3-amido)benzoicacid;Z234893685	259.084458	2.24749	both	enammol	pluskal_enammol_5002_M11_id
QZCVSSILRVNRLG-UHFFFAOYSA-N	QZCVSSILRVNRLG	Cc1ccccc1C1CC(C)N(CC(=O)O)C1	Cc1ccccc1C1CC(C)N(CC(=O)O)C1	AKOS025439558	AKOS025439558;Z1243690657;2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]acetic acid	233.141579	2.148000000000001	positive	enammol	pluskal_enammol_5002_M11_id
CZPYUTXQDVNAFL-UHFFFAOYSA-N	CZPYUTXQDVNAFL	COc1ccccc1C1(C(=O)O)CC1	COc1ccccc1C1(C(=O)O)CC1	74205-24-6	74205-24-6;1-(2-Methoxyphenyl)cyclopropanecarboxylic acid;1-(2-methoxyphenyl)cyclopropane-1-carboxylic acid;MFCD00297169;SCHEMBL1465128;DTXSID20593388;CZPYUTXQDVNAFL-UHFFFAOYSA-N;AKOS009264984;AB05941;AS-46664;SY101815;1-(2-Methoxyphenyl)cyclopropanecarboxylicacid;FT-0690619;EN300-61674;1-(2-methoxyphenyl)cyclopropane carboxylic acid;E10036;A915742;F2189-0462;Z361883644;1-(2-methoxyphenyl)cyclopropanecarboxylic acid, AldrichCPR;1-(2-Methoxyphenyl)cyclopropane-1-carboxylic acid - NEW PRODUCT	192.078644	1.29428	missing	enammol	pluskal_enammol_5002_M11_id
SLRACBRCGJYCHF-UHFFFAOYSA-N	SLRACBRCGJYCHF	O=C(O)c1ncnc(-c2ccccc2Cl)c1	O=C(O)c1ncnc(-c2ccccc2Cl)c1	6-(2-chlorophenyl)pyrimidine-4-carboxylic acid	6-(2-chlorophenyl)pyrimidine-4-carboxylic acid;1490622-21-3;AKOS022685540;6-(2-chlorophenyl)pyrimidine-4-carboxylicacid;EN300-746262;A1-64430;F1967-5613	234.019605	2.06047	both	enammol	pluskal_enammol_5002_M12_id
DAICBHAXXNOKAT-UHFFFAOYSA-N	DAICBHAXXNOKAT	O=C(O)c1nc(C2CCCC2)ncc1	O=C(O)c1nc(C2CCCC2)ncc1	2-cyclopentylpyrimidine-4-carboxylic acid	2-cyclopentylpyrimidine-4-carboxylic acid;1341862-89-2;AKOS012041783;2-cyclopentylpyrimidine-4-carboxylicacid;CS-0225034;EN300-122331	192.089878	1.72298	positive	enammol	pluskal_enammol_5002_M12_id
QERGPDZWVXUHEF-UHFFFAOYSA-N	QERGPDZWVXUHEF	Cc1c(C(=O)O)cc(NC(=O)C2C3CCCC32)cc1	Cc1c(C(=O)O)cc(NC(=O)C2C3CCCC32)cc1	AKOS020203308	AKOS020203308;Z1464117285;5-{bicyclo[3.1.0]hexane-6-amido}-2-methylbenzoic acid	259.120843	2.18779	both	enammol	pluskal_enammol_5002_M12_id
JXHHGQSEZADPBM-UHFFFAOYSA-N	JXHHGQSEZADPBM	CCOC1CC2(C1)CC2C(=O)O	CCOC1CC2(C1)CC2C(=O)O	5-ethoxyspiro[2.3]hexane-1-carboxylic acid	5-ethoxyspiro[2.3]hexane-1-carboxylic acid;1691064-66-0;5-ethoxyspiro[2.3]hexane-2-carboxylic acid;5-ethoxyspiro[2.3]hexane-1-carboxylicacid;E73160;EN300-346048	170.094294	1.2762	missing	enammol	pluskal_enammol_5002_M12_id
NZOZNIDXTXBUDN-UHFFFAOYSA-N	NZOZNIDXTXBUDN	CC(C)n1ccc(C(=O)O)n1	CC(C)n1ccc(C(=O)O)n1	1-Isopropyl-1H-pyrazole-3-carboxylic acid	1-Isopropyl-1H-pyrazole-3-carboxylic acid;942631-65-4;1-(propan-2-yl)-1H-pyrazole-3-carboxylic acid;1-isopropylpyrazole-3-carboxylic acid;1-propan-2-ylpyrazole-3-carboxylic acid;MFCD06805218;1-Isopropyl-1H-pyrazole-3-carboxylicacid;SCHEMBL10026473;DTXSID50599116;NZOZNIDXTXBUDN-UHFFFAOYSA-N;STK347030;AKOS000302129;AB91863;AS-65058;1-isopropyl-1 h-pyrazole-3-caboxylic acid;AM20120366;BB 0256657;CS-0154202;FT-0678782;EN300-74423;W18929;(R)-3-Amino-3-(2-bromo-phenyl)-propionicacid;A844894;1-Isopropyl-1H-pyrazole-3-carboxylic acid, AldrichCPR;F2169-0553;Z1170243849	154.074228	1.10749	positive	enammol	pluskal_enammol_5002_M12_id
AKQURFZWBOUBBN-UHFFFAOYSA-N	AKQURFZWBOUBBN	CCOc1nccc(C)c1C(=O)O	CCOc1nccc(C)c1C(=O)O	2-ethoxy-4-methylpyridine-3-carboxylic acid	2-ethoxy-4-methylpyridine-3-carboxylic acid;1518007-17-4;SCHEMBL16041735;2-Ethoxy-4-methylnicotinic acid;AKOS020319988;2-ethoxy-4-methylpyridine-3-carboxylicacid;EN300-181045;Z1471021487	181.073893	0.91509	positive	enammol	pluskal_enammol_5002_M12_id
ZUEDIBGIVDXMLP-UHFFFAOYSA-N	ZUEDIBGIVDXMLP	Cn1nc(C(=O)O)c2ccccc2c1=O	Cn1nc(C(=O)O)c2ccccc2c1=O	16015-47-7	16015-47-7;3-Methyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid;3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid;3-methyl-4-oxophthalazine-1-carboxylic acid;MFCD02712615;3-METHYL-4-OXO-3,4-DIHYDRO-PHTHALAZINE-1-CARBOXYLICACID;3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid;ChemDiv3_004003;Cambridge id 7119793;Oprea1_464622;Oprea1_767551;SCHEMBL3652058;HMS1484F21;BBL009328;STK724373;AKOS000114833;AT13820;CCG-113590;WAY-309383;IDI1_021913;NCGC00179457-01;VS-02043;CS-0307461;EU-0080369;EN300-00935;A906584;SR-01000505231;SR-01000505231-1;BRD-K90605699-001-01-6;BRD-K90605699-001-02-4	204.053492	1.04846	negative	enammol	pluskal_enammol_5002_M12_id
DICQZJKKPGESFJ-UHFFFAOYSA-N	DICQZJKKPGESFJ	CC1(C(=O)O)CC2CCC(C1)S2(=O)=O	CC1(C(=O)O)CC2CCC(C1)S2(=O)=O	2138112-79-3	2138112-79-3;3-methyl-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octane-3-carboxylic acid;3-Methyl-8-thiabicyclo[3.2.1]octane-3-carboxylic acid 8,8-dioxide;starbld0022961;AKOS034121860;EN300-1180003;Z2785909807	218.06128	0.8169000000000002	negative	enammol	pluskal_enammol_5002_M12_id
UEGQUJSMWNGHKS-UHFFFAOYSA-N	UEGQUJSMWNGHKS	O=C(O)C(O)Cc1cc(C(F)(F)F)ccc1	O=C(O)C(O)Cc1cc(C(F)(F)F)ccc1	1537294-67-9	1537294-67-9;2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid;2-Hydroxy-3-(3-(trifluoromethyl)phenyl)propanoic acid;SCHEMBL2164501;MFCD21331258;AKOS015286802;SY159744;EN300-156685;2-Hydroxy-3-(3-(trifluoromethyl)phenyl)propanoicacid	234.050379	1.5839800000000002	negative	enammol	pluskal_enammol_5002_M13_id
UVWRUARFQZMWHP-UHFFFAOYSA-N	UVWRUARFQZMWHP	O=C(O)C1CCN(c2ccncc2)C1	O=C(O)C1CCN(c2ccncc2)C1	80028-26-8	"80028-26-8;1-(Pyridin-4-yl)pyrrolidine-3-carboxylic acid;1-Pyridin-4-ylpyrrolidine-3-carboxylic acid;AKOS012332296;CS-0268498;1-(Pyridin-4-yl)pyrrolidine-3-carboxylicacid;EN300-257579;A934804;F1908-2656;1-(pyridin-4-yl)pyrrolidine-3-carboxylic acid hydrochloride;1909304-97-7;""1-pyridin-4-ylpyrrolidine-3-carboxylic acid;hydrochloride"";1-(4-Pyridyl)pyrrolidine-3-carboxylic Acid Hydrochloride;MFCD29763133;SY210952;EN300-260459;Z2379902227;1-(pyridin-4-yl)pyrrolidine-3-carboxylicacidhydrochloride"	192.089878	0.61189	both	enammol	pluskal_enammol_5002_M13_id
FKTFKHPRQJHYGT-UHFFFAOYSA-N	FKTFKHPRQJHYGT	Cn1ccnc1Oc1cccc(C(=O)O)c1	Cn1ccnc1Oc1cccc(C(=O)O)c1	3-[(1-methyl-1h-imidazol-2-yl)oxy]benzoic acid	"3-[(1-methyl-1h-imidazol-2-yl)oxy]benzoic acid;1283282-28-9;DTXSID90734342;AKOS011411854;3-(1-methylimidazol-2-yl)oxybenzoic acid;EN300-640524;3-[(1-methyl-1h-imidazol-2-yl)oxy]benzoicacid;3-[(1-methyl-1H-imidazol-2-yl)oxy]benzoic acid hydrochloride;2126178-53-6;3-((1-Methyl-1H-imidazol-2-yl)oxy)benzoic acid hydrochloride;""3-(1-methylimidazol-2-yl)oxybenzoic acid;hydrochloride"";starbld0012418;CS-0345404;EN300-383972"	218.069142	0.9310699999999998	positive	enammol	pluskal_enammol_5002_M13_id
QIWLLKQSDGUGBN-UHFFFAOYSA-N	QIWLLKQSDGUGBN	CC(C(=O)O)c1ccnn1C	CC(C(=O)O)c1ccnn1C	2-(1-methyl-1H-pyrazol-5-yl)propanoic acid	"2-(1-methyl-1H-pyrazol-5-yl)propanoic acid;1339150-49-0;AKOS013279263;2-(1-methyl-1H-pyrazol-5-yl)propanoicacid;CS-0275344;EN300-256132;2-(1-methyl-1H-pyrazol-5-yl)propanoic acid hydrochloride;1909308-73-1;""2-(2-methylpyrazol-3-yl)propanoic acid;hydrochloride"";EN300-256635;2-(1-methyl-1H-pyrazol-5-yl)propanoicacidhydrochloride;Z2335750221"	154.074228	0.5534899999999998	positive	enammol	pluskal_enammol_5002_M13_id
MAWUMCVBJWHYSB-UHFFFAOYSA-N	MAWUMCVBJWHYSB	O=C(O)CC1CCC2(CCC2)O1	O=C(O)CC1CCC2(CCC2)O1	2-{5-oxaspiro[3.4]octan-6-yl}acetic acid	2-{5-oxaspiro[3.4]octan-6-yl}acetic acid;2092599-28-3;2-(5-oxaspiro[3.4]octan-6-yl)acetic acid;2-{5-oxaspiro[3.4]octan-6-yl}aceticacid;E73310;EN300-385209	170.094294	1.5628	missing	enammol	pluskal_enammol_5002_M13_id
GPBFDQSZZHMUQB-UHFFFAOYSA-N	GPBFDQSZZHMUQB	O=C(O)C1=NNC(=O)C1c1ccccc1	O=C(O)C1=NNC(=O)C1c1ccccc1	5-oxo-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid	5-oxo-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid;937650-39-0;5-oxo-4-phenyl-1,4-dihydropyrazole-3-carboxylic acid;BBL031210;STL252257;AKOS000275842;AKOS016041654;VS-10323;BB 0241014;CS-0222435;EN300-111119;Z1431321922;5-oxo-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylicacid;5-Oxo-4-phenyl-4,5-dihydro-1H-pyrazole-3-c arboxylic acid	204.053492	0.2858899999999996	both	enammol	pluskal_enammol_5002_M13_id
LKFHPHVQFLVLCO-UHFFFAOYSA-N	LKFHPHVQFLVLCO	CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21	CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21	AKOS025485799	AKOS025485799;Z1444180733;4-{6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl}benzoic acid	259.120843	2.00338	both	enammol	pluskal_enammol_5002_M13_id
QOLQARFCYBMCDQ-UHFFFAOYSA-N	QOLQARFCYBMCDQ	Cc1nn2CCCNc2c1C(=O)O	Cc1nn2CCCNc2c1C(=O)O	2-Methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid	"2-Methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1824343-32-9;EN300-365146;2-Methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylicacid;potassium 2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;2172254-07-6;Potassium 2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate;""potassium;2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate"";starbld0041486;AKOS034130777;EN300-1478795"	181.085127	0.2152899999999997	missing	enammol	pluskal_enammol_5002_M13_id
JJVIKYVCIPXTOK-UHFFFAOYSA-N	JJVIKYVCIPXTOK	O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2	O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2	333309-24-3	333309-24-3;[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetic acid;2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetic acid;(3-Trifluoromethyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-acetic acid;2-(3-(Trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetic acid;MFCD02732817;2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid;MLS000068227;2-[3-(TRIFLUOROMETHYL)-5,6-DIHYDROCYCLOPENTA[C]PYRAZOL-1(4H)-YL]ACETIC ACID;BAS 02104867;1(4H)-Cyclopentapyrazoleaceticacid, 5,6-dihydro-3-(trifluoromethyl)-;SCHEMBL1006167;CHEMBL1710069;HMS2480B05;BBL040762;STK351024;AKOS000300114;SMR000011067;CS-0147004;EN300-92899;SR-01000356035;SR-01000356035-1;F8889-2143;Z1263738793;[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazole-1(4H)-yl]acetic acid;(3-trifluoromethyl-5,6-dihydro-4H-cyclopenta-pyrazol-1-yl)-acetic acid, AldrichCPR;2-(3-(Trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)aceticacid	234.061612	1.3110700000000002	both	enammol	pluskal_enammol_5002_M14_id
FVFASAFOCBCBNF-UHFFFAOYSA-N	FVFASAFOCBCBNF	Cc1nn(C(F)F)c(C)c1CC(=O)O	Cc1nn(C(F)F)c(C)c1CC(=O)O	2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid	2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid;1221724-52-2;2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetic acid;AKOS010969309;CS-0251801;EN300-56141;Z851015568;2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]aceticacid	204.071034	1.3580100000000002	both	enammol	pluskal_enammol_5002_M14_id
ZIEDBEUNEFOFHY-UHFFFAOYSA-N	ZIEDBEUNEFOFHY	O=C(O)C1CCc2nncn2CC1	O=C(O)C1CCc2nncn2CC1	1935087-10-7	"1935087-10-7;5H,6H,7H,8H,9H-[1,2,4]Triazolo[4,3-a]azepine-7-carboxylic acid;EN300-255275;5H,6H,7H,8H,9H-[1,2,4]Triazolo[4,3-a]azepine-7-carboxylicacid;5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid hydrochloride;2089255-62-7;""6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride"";AKOS034030108;E73213;EN300-366687;Z2754503561;5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylicacidhydrochloride"	181.085127	0.2604899999999999	both	enammol	pluskal_enammol_5002_M14_id
LXFNKALFOUSWOB-UHFFFAOYSA-N	LXFNKALFOUSWOB	NC1(C(=O)O)CN2CCC1CC2	NC1(C(=O)O)CN2CCC1CC2	313643-39-9	"313643-39-9;3-AMINO-1-AZABICYCLO[2.2.2]OCTANE-3-CARBOXYLIC ACID;3-Aminoquinuclidine-3-carboxylic acid;SCHEMBL17249979;DTXSID00655438;3-Aminoquinuclidine-3-carboxylicacid;AKOS005362986;CS-0450899;EN300-146794;3-amino-1-azabicyclo[2.2.2]octane-3-carboxylic acid dihydrochloride;1354960-23-8;""3-amino-1-azabicyclo[2.2.2]octane-3-carboxylic acid;dihydrochloride"";AKOS026742610;AT31093;CS-0263775;EN300-89872;3-AMINOQUINUCLIDINE-3-CARBOXYLIC ACID 2HCL;Z1262398492;3-amino-1-azabicyclo[2.2.2]octane-3-carboxylicaciddihydrochloride"	170.105528	-0.5059000000000002	positive	enammol	pluskal_enammol_5002_M14_id
XFCGFENUIALWFJ-UHFFFAOYSA-N	XFCGFENUIALWFJ	CC(C)n1cnc(C(=O)O)c1	CC(C)n1cnc(C(=O)O)c1	1-isopropyl-1H-imidazole-4-carboxylic acid	"1-isopropyl-1H-imidazole-4-carboxylic acid;917364-12-6;1-isopropylimidazole-4-carboxylic acid;1-propan-2-ylimidazole-4-carboxylic acid;1-(Propan-2-yl)-1H-imidazole-4-carboxylic acid;1H-Imidazole-4-carboxylic acid, 1-(1-methylethyl)-;SCHEMBL710186;AMY2497;DTXSID00654002;XFCGFENUIALWFJ-UHFFFAOYSA-N;AC8859;MFCD07376009;AKOS015918585;SY128876;1-isopropyl-1H-imidazole-4-carboxylicacid;CS-0101509;FT-0651922;EN300-178077;A844055;J-504816;1-(propan-2-yl)-1H-imidazole-4-carboxylic acid hydrochloride;1439897-77-4;1-Isopropyl-1H-imidazole-4-carboxylic acid hydrochloride;""1-propan-2-ylimidazole-4-carboxylic acid;hydrochloride"";AKOS027393320;AT15452;KS-8173;CS-0446618;EN300-198242;1-Isopropyl-1H-imidazole-4-carboxylicacidhydrochloride;1-ISOPROPYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID HCL;Z1982493973"	154.074228	1.10749	positive	enammol	pluskal_enammol_5002_M14_id
FUQXNUHEEQWCAN-UHFFFAOYSA-N	FUQXNUHEEQWCAN	Cc1nn(C(C)CC(=O)O)c(C)c1Br	Cc1nn(C(C)CC(=O)O)c(C)c1Br	3-(4-Bromo-3,5-dimethyl-pyrazol-1-yl)-butyric acid	3-(4-Bromo-3,5-dimethyl-pyrazol-1-yl)-butyric acid;890596-64-2;3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid;3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid;BAS 09717451;SMR000124649;MLS000067143;F3083-0095;CHEMBL1529762;HMS2483C07;AKOS000270505;AKOS016040061;CS-0275749;VU0508580-1;EN300-237824;AP-124/43237938;BRD-A38220610-001-08-2;3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)butanoicacid;Z274554370;3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-butyric acid, AldrichCPR	260.01604	2.18872	both	enammol	pluskal_enammol_5002_M14_id
AMAOKRAYAGBQRE-UHFFFAOYSA-N	AMAOKRAYAGBQRE	COc1cccc(-n2ccc(C(=O)O)n2)c1	COc1cccc(-n2ccc(C(=O)O)n2)c1	1-(3-methoxyphenyl)-1H-pyrazole-3-carboxylic acid	1-(3-methoxyphenyl)-1H-pyrazole-3-carboxylic acid;1152536-76-9;1-(3-methoxyphenyl)pyrazole-3-carboxylic acid;SCHEMBL23023945;CWB53676;AKOS009260947;EN300-337924;1-(3-methoxyphenyl)-1H-pyrazole-3-carboxylicacid;Z362757534	218.069142	0.8719699999999999	positive	enammol	pluskal_enammol_5002_M14_id
FWDJVEVMSAYCLD-UHFFFAOYSA-N	FWDJVEVMSAYCLD	O=C(O)c1cc(NC2CCC2)ncc1	O=C(O)c1cc(NC2CCC2)ncc1	2-(Cyclobutylamino)isonicotinic acid	"2-(Cyclobutylamino)isonicotinic acid;1251225-65-6;2-(cyclobutylamino)pyridine-4-carboxylic acid;SCHEMBL23304365;2-(Cyclobutylamino)isonicotinicacid;BAC22565;MFCD16747175;AKOS011702081;TS-02717;CS-0119704;EN300-259970;W18288;2-(cyclobutylamino)pyridine-4-carboxylic acid hydrochloride;1909313-13-8;2-(Cyclobutylamino)isonicotinic acid hydrochloride;""2-(cyclobutylamino)pyridine-4-carboxylic acid;hydrochloride"";CS-0119706;EN300-262470;2-(cyclobutylamino)pyridine-4-carboxylicacidhydrochloride;Z2417601358"	192.089878	1.30888	both	enammol	pluskal_enammol_5002_M14_id
IWWNAZRIFDYWBA-UHFFFAOYSA-N	IWWNAZRIFDYWBA	CCn1cc(CC(=O)O)cn1	CCn1cc(CC(=O)O)cn1	2-(1-ethyl-1H-pyrazol-4-yl)acetic acid	2-(1-ethyl-1H-pyrazol-4-yl)acetic acid;1248927-68-5;2-(1-ethylpyrazol-4-yl)acetic acid;1-Ethylpyrazole-4-acetic Acid;MFCD16109150;AKOS011065354;2-(1-ethyl-1H-pyrazol-4-yl)aceticacid;SY158985;CS-0235439;EN300-156804;Z871789376	154.074228	0.4753899999999999	positive	enammol	pluskal_enammol_5002_M15_id
SRUJDCUINWLEBQ-UHFFFAOYSA-N	SRUJDCUINWLEBQ	COc1cc2c(cc1)cnn(CC(=O)O)c2=O	COc1cc2c(cc1)cnn(CC(=O)O)c2=O	2059993-32-5	2059993-32-5;2-(7-Methoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid;2-(7-methoxy-1-oxophthalazin-2-yl)acetic acid;EN300-339625;2-(7-Methoxy-1-oxo-1,2-dihydrophthalazin-2-yl)aceticacid	234.064057	0.4987599999999997	positive	enammol	pluskal_enammol_5002_M15_id
WAFHCRSXUYAKPS-UHFFFAOYSA-N	WAFHCRSXUYAKPS	Cc1c(C(=O)N2CCCC(C(=O)O)C2)c(C)ccc1	Cc1c(C(=O)N2CCCC(C(=O)O)C2)c(C)ccc1	AKOS033457400	AKOS033457400;Z1603198606;1-(2,6-dimethylbenzoyl)piperidine-3-carboxylic acid	261.136493	2.07611	both	enammol	pluskal_enammol_5002_M15_id
DNYPAJVKUAHQHN-UHFFFAOYSA-N	DNYPAJVKUAHQHN	Cc1c(Cl)cncc1C(=O)O	Cc1c(Cl)cncc1C(=O)O	5-Chloro-4-methylnicotinic acid	5-Chloro-4-methylnicotinic acid;890092-41-8;5-chloro-4-methylpyridine-3-carboxylic acid;DTXSID401264398;AKOS002666148;AB41997;5-Chloro-4-methyl-3-pyridinecarboxylic acid;5-chloro-4-methylnicotinic acid, AldrichCPR;EN300-152974;F1957-0021;Z1198173362	171.008706	1.6321999999999997	both	enammol	pluskal_enammol_5002_M15_id
XAWXMMAWTRIWER-UHFFFAOYSA-N	XAWXMMAWTRIWER	Cc1c(C)c2c(cc1)c(CC(=O)O)co2	Cc1c(C)c2c(cc1)c(CC(=O)O)co2	610277-17-3	610277-17-3;(6,7-Dimethyl-benzofuran-3-yl)-acetic acid;(6,7-dimethyl-1-benzofuran-3-yl)acetic acid;2-(6,7-dimethyl-1-benzofuran-3-yl)acetic acid;2-(6,7-Dimethylbenzofuran-3-yl)acetic acid;Oprea1_876222;MLS000098273;CHEMBL1596911;SCHEMBL20587880;DTXSID00366592;HMS1619N14;HMS2289O09;MFCD06254439;AKOS000118675;CCG-122423;SMR000066848;2-(6,7-Dimethylbenzofuran-3-yl)aceticacid;BB 0264245;CS-0221309;EN300-08835;AB00439094-05;SR-01000115899;2-(6,7-dimethyl-1-benzo[b]furan-3-yl)acetic acid;J-501646;SR-01000115899-1;Z55928899;F1930-0006;(6,7-dimethyl-1-benzofuran-3-yl)acetic acid, AldrichCPR	204.078644	2.08419	missing	enammol	pluskal_enammol_5002_M15_id
SQRRUHFHYXAIAF-UHFFFAOYSA-N	SQRRUHFHYXAIAF	Cc1c[nH]c(=O)n1-c1ccc(C(=O)O)cc1	Cc1c[nH]c(=O)n1-c1ccc(C(=O)O)cc1	4-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid	4-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid;13870-58-1;4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid;AKOS023772353;CS-0250713;EN300-51997;Z733962860;4-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoicacid	218.069142	1.7726799999999998	positive	enammol	pluskal_enammol_5002_M15_id
OAYOVBXHLNEPOD-UHFFFAOYSA-N	OAYOVBXHLNEPOD	O=C(O)Cc1cc2c(cc1)ncs2	O=C(O)Cc1cc2c(cc1)ncs2	98589-45-8	98589-45-8;2-(1,3-benzothiazol-6-yl)acetic acid;6-Benzothiazoleaceticacid;6-Benzothiazoleacetic acid;Benzothiazol-6-ylacetic acid;2-(benzo[d]thiazol-6-yl)acetic acid;benzothiazole-6-acetic acid;benzothiazol-6-yl-acetic acid;SCHEMBL414036;DTXSID30621909;OAYOVBXHLNEPOD-UHFFFAOYSA-N;2-(Benzo[d]thiazol-6-yl)aceticacid;(1,3-Benzothiazol-6-yl)acetic acid;AKOS022230271;AS-82011;CS-0022687;FT-0709176;E80891;EN300-173015;Z1258981483	193.019749	1.44027	positive	enammol	pluskal_enammol_5002_M15_id
QRKUBNPZXCXYKE-UHFFFAOYSA-N	QRKUBNPZXCXYKE	Cc1cc(C)nc(NCC(=O)O)n1	Cc1cc(C)nc(NCC(=O)O)n1	55684-37-2	55684-37-2;2-[(4,6-dimethylpyrimidin-2-yl)amino]acetic acid;2-((4,6-dimethylpyrimidin-2-yl)amino)acetic acid;OTAVA-BB BB7018990386;N-(4,6-dimethylpyrimidin-2-yl)glycine;NSC222816;Glycine, N-(4,6-dimethyl-2-pyrimidinyl)-;SCHEMBL21963629;DTXSID90310226;BBL010356;MFCD09028492;STK801558;AKOS002300670;NSC-222816;VS-02459;Glycine,N-(4,6-dimethyl-2-pyrimidinyl)-;CS-0280669;(4,6-Dimethylpyrimidin-2-ylamino)acetic acid;F3308-2630;Z318893388;2-((4,6-Dimethylpyrimidin-2(1h)-ylidene)amino)acetic acid	181.085127	0.0999099999999997	positive	enammol	pluskal_enammol_5002_M15_id
XHYVJUUPYNCLHY-UHFFFAOYSA-N	XHYVJUUPYNCLHY	CC(C)c1nc(C(=O)O)cs1	CC(C)c1nc(C(=O)O)cs1	234445-61-5	234445-61-5;2-Isopropylthiazole-4-carboxylic acid;2-isopropyl-1,3-thiazole-4-carboxylic acid;2-propan-2-yl-1,3-thiazole-4-carboxylic acid;2-(propan-2-yl)-1,3-thiazole-4-carboxylic acid;4-Thiazolecarboxylic acid, 2-(1-methylethyl)-;4-Thiazolecarboxylicacid,2-(1-methylethyl)-(9CI);SCHEMBL314037;AMY2492;DTXSID00626623;XHYVJUUPYNCLHY-UHFFFAOYSA-N;BCP09758;MFCD09055228;STK500776;AKOS005170896;2-isopropyl-thiazole-4-carboxylic acid;CS-W006653;2-propan-2-yl-4-thiazolecarboxylic acid;DS-17781;FT-0678893;EN300-64622;A816719;Z381402826	171.0354	1.85528	positive	enammol	pluskal_enammol_5002_M16_id
ODCIFLVGQRRDGE-UHFFFAOYSA-N	ODCIFLVGQRRDGE	CCc1c(C(=O)O)cnn1C	CCc1c(C(=O)O)cnn1C	5-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid	5-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid;1007541-96-9;5-ethyl-1-methylpyrazole-4-carboxylic acid;SCHEMBL4757065;STL588724;AKOS003673002;CS-0248748;EN300-41251;5-ethyl-1-methyl-1H-pyrazole-4-carboxylicacid	154.074228	0.5712799999999998	positive	enammol	pluskal_enammol_5002_M16_id
MIMARCAQTONORI-UHFFFAOYSA-N	MIMARCAQTONORI	Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1	Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1	3-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid	3-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid;1197911-98-0;3-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid;AKOS023772350;EN300-52833;Z760037346	218.069142	1.77268	both	enammol	pluskal_enammol_5002_M16_id
SWCQGCDTPJOMFY-UHFFFAOYSA-N	SWCQGCDTPJOMFY	Cc1nc2c(cc(C(=O)O)cc2)s1	Cc1nc2c(cc(C(=O)O)cc2)s1	6941-28-2	6941-28-2;2-methyl-1,3-benzothiazole-6-carboxylic acid;2-Methylbenzo[d]thiazole-6-carboxylic acid;2-methylbenzothiazole-6-carboxylic acid;MFCD07394023;2-Methyl-benzothiazole-6-carboxylic acid;NSC60500;ChemDiv3_014864;2-METHYL-1,3-BENZOTHIAZOLE-6-CARBOXYLICACID;SCHEMBL1261509;DTXSID90289367;methyl-benzothiazolecarboxylic acid;HMS1515D14;NSC-60500;STL466146;AKOS000715015;CCG-122233;DA-0922;2-Methylbenzo[d]thiazole-6-carboxylicacid;SY147812;BB 0260029;FT-0704236;EN300-124154;A923456;J-510042;F2167-0013;Z1201624118;2-methyl-1,3-benzothiazole-6-carboxylic acid, AldrichCPR;InChI=1/C9H7NO2S/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12	193.019749	1.76508	positive	enammol	pluskal_enammol_5002_M16_id
NKCDCNWWMFTZPW-UHFFFAOYSA-N	NKCDCNWWMFTZPW	Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O	Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O	1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid	1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;288251-63-8;1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid;SCHEMBL2857382;DTXSID50363435;NKCDCNWWMFTZPW-UHFFFAOYSA-N;1H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-3,5-dimethyl-;MFCD02083021;AKOS000263894;EN300-13205;1R-0666;Z94598002;1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylicacid;1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR	234.080456	1.9723	positive	enammol	pluskal_enammol_5002_M16_id
ZSMYNXJVEWZTLM-UHFFFAOYSA-N	ZSMYNXJVEWZTLM	CCc1c(CC(=O)O)c2ccccc2o1	CCc1c(CC(=O)O)c2ccccc2o1	2-(2-ethyl-1-benzofuran-3-yl)acetic acid	2-(2-ethyl-1-benzofuran-3-yl)acetic acid;52407-48-4;2-(2-Ethyl-3-benzofuranyl)acetic Acid;SCHEMBL8788305;2-Ethyl-3-benzofuranacetic acid;DTXSID601303837;CCA40748;AKOS012254113;2-(2-ethyl-1-benzofuran-3-yl)aceticacid;CS-0246156;EN300-318233	204.078644	2.08446	missing	enammol	pluskal_enammol_5002_M16_id
FQIBVYSYFWBQHP-UHFFFAOYSA-N	FQIBVYSYFWBQHP	O=C([O-])Cc1c[n+]2c([nH]1)scc2	O=C([O-])Cc1c[n+]2c([nH]1)scc2	57332-75-9	57332-75-9;2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetic acid;Imidazo[2,1-b]thiazol-6-yl-acetic acid;2-(imidazo[2,1-b]thiazol-6-yl)acetic acid;2-imidazo[2,1-b][1,3]thiazol-6-ylacetic acid;Imidazo[2,1-b]thiazol-6-yl-aceticacid;Enamine_001135;Oprea1_337408;SCHEMBL11315876;DTXSID70390147;HMS1397D13;MFCD02708569;AKOS000121747;BS-13591;EN300-00869;imidazo[2,1-b]thiazol-6-yl-acetic acid, AldrichCPR;Z56792901;F2124-0521	182.014998	-1.16162	positive	enammol	pluskal_enammol_5002_M16_id
MUVNKTGMBODOFX-UHFFFAOYSA-N	MUVNKTGMBODOFX	Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1	Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1	AKOS000168996	AKOS000168996;Z85888207;1-(2-methylbenzamido)cyclohexane-1-carboxylic acid	261.136493	2.4029000000000007	both	enammol	pluskal_enammol_5002_M16_id
QSMKZAPDOQEMHK-UHFFFAOYSA-N	QSMKZAPDOQEMHK	CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2	CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2	3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid	3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid;954277-81-7;AKOS000145792;EN300-55035;Z240124180;3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylicacid	234.100442	1.97176	both	enammol	pluskal_enammol_5002_M17_id
ZNSOPPVIOVDORC-UHFFFAOYSA-N	ZNSOPPVIOVDORC	CC1=NN(c2ccc(C(=O)O)cc2)CC1	CC1=NN(c2ccc(C(=O)O)cc2)CC1	4-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid	4-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid;1087784-74-4;4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoic acid;AKOS008121697;EN300-39821;4-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzoicacid;Z404064566	204.089878	1.53548	positive	enammol	pluskal_enammol_5002_M17_id
VSQMBZXCDDTZAF-UHFFFAOYSA-N	VSQMBZXCDDTZAF	Cc1c(C(=O)O)n2ccsc2n1	Cc1c(C(=O)O)n2ccsc2n1	77628-51-4	77628-51-4;6-METHYLIMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBOXYLIC ACID;6-methylimidazo[2,1-b]thiazole-5-carboxylic acid;6-Methylimidazo[2,1-b][1,3]-thiazole-5-carboxylic acid;Imidazo[2,1-b]thiazole-5-carboxylic acid, 6-methyl-;6-methyl-imidazo[2,1-b]thiazole-5-carboxylic acid;SCHEMBL269695;DTXSID60317404;VSQMBZXCDDTZAF-UHFFFAOYSA-N;MFCD02083132;NSC315239;AKOS000348637;6M-337S;NSC-315239;SDCCGMLS-0066155.P001;AC-27203;CS-0005540;FT-0621237;VU0421920-2;EN300-143427;F20186;A904360;6-methyl-imidazo[2.1-b]thiazole-5-carboxylic acid;F3199-0085;6-Methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid, AldrichCPR	182.014998	1.07879	both	enammol	pluskal_enammol_5002_M17_id
VRKWDAAXELZWCK-UHFFFAOYSA-N	VRKWDAAXELZWCK	Cc1nn(C)c(CC(=O)O)c1	Cc1nn(C)c(CC(=O)O)c1	196717-12-1	196717-12-1;2-(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid;(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid;2-(2,5-dimethylpyrazol-3-yl)acetic acid;1,3-Dimethyl-1H-pyrazole-5-acetic acid;MFCD09991525;1H-Pyrazole-5-acetic  acid,  1,3-dimethyl-;1H-Pyrazole-5-aceticacid, 1,3-dimethyl-;1H-Pyrazole-5-acetic acid, 1,3-dimethyl-;(2,5-dimethyl-2H-pyrazol-3-yl)-acetic acid;SCHEMBL2827976;DTXSID10571433;VRKWDAAXELZWCK-UHFFFAOYSA-N;AMY10742;WHA71712;STL415036;AKOS005169583;AS-64354;CS-0058325;FT-0697925;2-(1,3-dimethyl-1H-pyrazol-5-yl)aceticacid;EN300-92465;F81480;Z1198267055	154.074228	0.2461999999999999	positive	enammol	pluskal_enammol_5002_M17_id
XCQIEGJIQPEMMK-UHFFFAOYSA-N	XCQIEGJIQPEMMK	Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1	Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1	AKOS012322624	AKOS012322624;Z1079452716;2-methyl-4-(1,3-thiazole-4-amido)benzoic acid	262.041213	1.85728	positive	enammol	pluskal_enammol_5002_M17_id
JCVMAHWBQFWHQM-UHFFFAOYSA-N	JCVMAHWBQFWHQM	COc1c(C(=O)O)cnn1-c1ccccc1	COc1c(C(=O)O)cnn1-c1ccccc1	5-Methoxy-1-phenyl-1H-pyrazole-4-carboxylic acid	5-Methoxy-1-phenyl-1H-pyrazole-4-carboxylic acid;88585-23-3;5-METHOXY-1-PHENYLPYRAZOLE-4-CARBOXYLIC ACID;1H-Pyrazole-4-carboxylic acid, 5-methoxy-1-phenyl-;SCHEMBL10998702;DTXSID30604378;JCVMAHWBQFWHQM-UHFFFAOYSA-N;AKOS000216301;CS-0234291;3-Methoxy-2-phenyl pyrazole-4-carboxylic acid;EN300-140477;5-Methoxy-1-phenyl-1H-pyrazole-4-carboxylicacid;Z328679152	218.069142	0.8719699999999997	positive	enammol	pluskal_enammol_5002_M17_id
HPMBMJNAPIPXFK-UHFFFAOYSA-N	HPMBMJNAPIPXFK	Cc1c(CCC(=O)O)scn1	Cc1c(CCC(=O)O)scn1	6469-32-5	6469-32-5;3-(4-methyl-1,3-thiazol-5-yl)propanoic acid;4-Methylthiazole-5-propionic acid;QVN6YGK7M5;3-(4-Methylthiazol-5-yl)propanoic acid;EINECS 229-284-6;UNII-QVN6YGK7M5;SCHEMBL1074418;DTXSID60214989;4-methylthiazole-5-Propanoic acid;5-Thiazolepropanoic acid, 4-methyl-;MFCD05864549;AKOS006282763;3-(4-Methylthiazol-5-yl)propanoicacid;BS-38288;CS-0265212;FT-0706282;EN300-96977;Z1198166208;3-(4-Methyl-1,3-thiazol-5-yl)propanoic acid, AldrichCPR	171.0354	1.3593	positive	enammol	pluskal_enammol_5002_M17_id
HQKJYAGNQSMRJK-UHFFFAOYSA-N	HQKJYAGNQSMRJK	O=C(O)CN1CCCCS1(=O)=O	O=C(O)CN1CCCCS1(=O)=O	89676-96-0	89676-96-0;(1,1-dioxo-1lambda*6*-[1,2]thiazinan-2-yl)-acetic acid;2-(1,1-dioxido-1,2-thiazinan-2-yl)acetic acid;2-(1,1-dioxothiazinan-2-yl)acetic acid;SCHEMBL14673402;DTXSID401333139;AKOS000303294;CS-W023150;BB 0262559;D77941;EN300-378836;2-(1,1-dioxido-1,2-thiazinan-2-yl)aceticacid;2-(1,1-dioxo-1lambda6,2-thiazinan-2-yl)acetic acid;Z1198309643	193.040879	-0.5034000000000001	negative	enammol	pluskal_enammol_5002_M17_id
BOQSSGWSBMZZBI-UHFFFAOYSA-N	BOQSSGWSBMZZBI	CCc1nn(C)cc1C(=O)O	CCc1nn(C)cc1C(=O)O	3-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid	3-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid;113100-49-5;3-ETHYL-1-METHYLPYRAZOLE-4-CARBOXYLIC ACID;SCHEMBL7318932;MFCD08700651;STL588715;AKOS003673001;AS-40863;CS-0136472;3-ethyl-1-methyl-1H-pyrazole-4-carboxylicacid;EN300-124975;Z1198181507	154.074228	0.57128	positive	enammol	pluskal_enammol_5002_M18_id
WTEXLEBNFUETJO-UHFFFAOYSA-N	WTEXLEBNFUETJO	O=C(O)Cc1csc2nccn12	O=C(O)Cc1csc2nccn12	2-{imidazo[2,1-b][1,3]thiazol-3-yl}acetic acid	2-{imidazo[2,1-b][1,3]thiazol-3-yl}acetic acid;79190-64-0;2-(Imidazo[2,1-b]thiazol-3-yl)acetic acid;2-imidazo[2,1-b][1,3]thiazol-3-ylacetic acid;2-(Imidazo[2,1-b][1,3]thiazol-3-yl)acetic acid;AKOS009507349;CS-0106501;EN300-42001;2-{imidazo[2,1-b][1,3]thiazol-3-yl}aceticacid;Z425435168	182.014998	0.75398	positive	enammol	pluskal_enammol_5002_M18_id
RDWHKWXYJQUZNS-UHFFFAOYSA-N	RDWHKWXYJQUZNS	CC(C)c1csc(C(=O)O)n1	CC(C)c1csc(C(=O)O)n1	4-ISOPROPYLTHIAZOLE-2-CARBOXYLIC ACID	"4-ISOPROPYLTHIAZOLE-2-CARBOXYLIC ACID;300831-06-5;4-propan-2-yl-1,3-thiazole-2-carboxylic acid;2-Thiazolecarboxylic acid, 4-(1-methylethyl)-;4-(PROPAN-2-YL)-1,3-THIAZOLE-2-CARBOXYLIC ACID;4-isopropyl-1,3-thiazole-2-carboxylic acid;4-(1-methylethyl)-2-Thiazolecarboxylicacid;4-Isopropylthiazole-2-carboxylicacid;4-isopropyl-thiazole-2-carboxylic acid;dimethylsilylbis(9-fluorenyl)zirconiumdichloride;SCHEMBL313040;AMY6961;DTXSID60626265;RDWHKWXYJQUZNS-UHFFFAOYSA-N;BCP28476;CS-B0671;4-isopropylthiazole-2-carboxlic acid;MFCD09864275;4-isopropyl-thiazole-2-carboxlic acid;AKOS006229141;AB53819;AC-27268;CS-13264;A5550;FT-0758885;EN300-55322;4-(1-METHYLETHYL)-2-THIAZOLECARBOXYLIC ACID;Q-101052;sodium 4-(propan-2-yl)-1,3-thiazole-2-carboxylate;1221724-81-7;""sodium;4-propan-2-yl-1,3-thiazole-2-carboxylate"";sodium 4-isopropylthiazole-2-carboxylate;AKOS008151625;CS-0252092;EN300-58956;sodium4-(propan-2-yl)-1,3-thiazole-2-carboxylate;Z910843330"	171.0354	1.8552800000000005	positive	enammol	pluskal_enammol_5002_M18_id
IEGXCDUXWSIMOK-UHFFFAOYSA-N	IEGXCDUXWSIMOK	O=C(O)c1cc(-c2ccccc2)ns1	O=C(O)c1cc(-c2ccccc2)ns1	3-phenyl-1,2-thiazole-5-carboxylic acid	3-phenyl-1,2-thiazole-5-carboxylic acid;13363-69-4;SCHEMBL6843818;CHEMBL3443691;MFCD11044188;STL190833;3-phenyl-5-isothiazolecarboxylic acid;AKOS014507712;3-phenyl-1,2-thiazole-5-carboxylicacid;EN300-91630;F8880-1587;Z1262327686	205.019749	2.07357	negative	enammol	pluskal_enammol_5002_M18_id
OGVCJOXRWBEJDW-UHFFFAOYSA-N	OGVCJOXRWBEJDW	CS(=O)(=O)N1CCCC1C(=O)O	CS(=O)(=O)N1CCCC1C(=O)O	1-(methylsulfonyl)pyrrolidine-2-carboxylic acid	1-(methylsulfonyl)pyrrolidine-2-carboxylic acid;1-methanesulfonylpyrrolidine-2-carboxylic acid;1-Methanesulfonyl-pyrrolidine-2-carboxylic acid;SCHEMBL697597;OGVCJOXRWBEJDW-UHFFFAOYSA-N;MFCD06347033;AKOS000117498;AKOS016050330;CCG-211608;SY015013;BB 0258433;FT-0773806;FT-0774240;EN300-10402;Z45681495;F2124-0577;1-(methylsulfonyl)pyrrolidine-2-carboxylic acid, AldrichCPR;2868262-53-5	193.040879	-0.5049999999999999	negative	enammol	pluskal_enammol_5002_M18_id
SQDRDGDXMKZJDT-UHFFFAOYSA-N	SQDRDGDXMKZJDT	CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1	CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1	AKOS030637335	AKOS030637335;Z1603755010;6-[(1-methylcyclobutyl)carbamoyl]pyridine-2-carboxylic acid	234.100442	1.34278	both	enammol	pluskal_enammol_5002_M18_id
XSUXLXMTJANBKT-UHFFFAOYSA-N	XSUXLXMTJANBKT	Cc1cnc(-c2nn(C)cc2)nc1C(=O)O	Cc1cnc(-c2nn(C)cc2)nc1C(=O)O	1699470-30-8	1699470-30-8;5-Methyl-2-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylic acid;EN300-685270;5-methyl-2-(1-methyl-1H-pyrazol-3-yl)pyrimidine-4-carboxylic acid	218.080376	0.3942799999999999	positive	enammol	pluskal_enammol_5002_M18_id
ZPFHRIOKAMZMLK-UHFFFAOYSA-N	ZPFHRIOKAMZMLK	O=C(O)CNc1c2c3c(CCCC3)sc2ncn1	O=C(O)CNc1c2c3c(CCCC3)sc2ncn1	313534-22-4	313534-22-4;(5,6,7,8-tetrahydro-benzo[4,5]thieno-[2,3-d]pyrimidin-4-ylamino)-acetic acid;2-((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)acetic acid;Oprea1_015201;Oprea1_770014;CHEMBL3794320;CCG-18731;STK279761;2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;AKOS000301402;WAY-310942;(5,6,7,8-Tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylamino)-acetic acid;UNM000000597601;SR-01000468457;SR-01000468457-1;Z56773155;N-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)glycine;(5,6,7,8-Tetrahydro-benzo[4,5]thieno[2,3-d]-pyrimidin-4-ylamino)-acetic acid;(5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylamino)acetic acid;2-((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)aceticacid;2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylamino)acetic acid;2-({8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)acetic acid	263.072848	1.1481500000000002	both	enammol	pluskal_enammol_5002_M18_id
SVERCPVVXWSXHD-UHFFFAOYSA-N	SVERCPVVXWSXHD	Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1	Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1	3-{trimethyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}propanoic acid	3-{trimethyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}propanoic acid;953751-49-0;AKOS000139752;CS-0236942;EN300-175439;3-{trimethyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}propanoicacid;3-{3,4,6-trimethyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}propanoic acid	234.100442	1.518	both	enammol	pluskal_enammol_5002_M19_id
RZFBZKBGPJXOTM-UHFFFAOYSA-N	RZFBZKBGPJXOTM	CC(C)n1ccnc1C(=O)O	CC(C)n1ccnc1C(=O)O	1-isopropyl-1H-imidazole-2-carboxylic acid	"1-isopropyl-1H-imidazole-2-carboxylic acid;1198439-05-2;1-propan-2-ylimidazole-2-carboxylic acid;1-(propan-2-yl)-1H-imidazole-2-carboxylic acid;1-(1-methylethyl)-1H-imidazole-2-carboxylic acid;SCHEMBL1431164;CHEMBL5188886;RZFBZKBGPJXOTM-UHFFFAOYSA-N;AKOS006284609;AM91086;KS-8181;1-isopropyl-1H-imidazole-2-carboxylicacid;CS-0441951;FT-0715075;EN300-735855;HKU;1-(propan-2-yl)-1H-imidazole-2-carboxylic acid hydrochloride;2137950-53-7;1-Isopropyl-1H-imidazole-2-carboxylic acid hydrochloride;""1-propan-2-ylimidazole-2-carboxylic acid;hydrochloride"";AT15615;EN300-722381;1-ISOPROPYL-1H-IMIDAZOLE-2-CARBOXYLIC ACID HCL;Z2903804323"	154.074228	1.10749	positive	enammol	pluskal_enammol_5002_M19_id
LCALUFNLWHYTKX-UHFFFAOYSA-N	LCALUFNLWHYTKX	O=C(O)c1cnc(-c2ccccc2)s1	O=C(O)c1cnc(-c2ccccc2)s1	10058-38-5	10058-38-5;2-Phenylthiazole-5-carboxylic acid;2-phenyl-1,3-thiazole-5-carboxylic acid;2-Phenyl-thiazole-5-carboxylic acid;2-Phenyl-5-carboxythiazole;5-Thiazolecarboxylic acid, 2-phenyl-;SCHEMBL1222603;CHEMBL4572726;DTXSID00143401;2-Phenylthiazole-5-carboxylicacid;LCALUFNLWHYTKX-UHFFFAOYSA-N;AMY14002;2-phenyl-5-thiazole-carboxylic acid;MFCD07376773;STL477719;AKOS005175023;AS-5595;CS-W006497;EN300-30651;W17620;A897397;A1-00371;Z315923746	205.019749	2.07357	both	enammol	pluskal_enammol_5002_M19_id
VLVKVDNTRNHKAS-UHFFFAOYSA-N	VLVKVDNTRNHKAS	Cc1c(C(=O)O)sc2cncn12	Cc1c(C(=O)O)sc2cncn12	3-methylimidazo[4,3-b][1,3]thiazole-2-carboxylic acid	3-methylimidazo[4,3-b][1,3]thiazole-2-carboxylic acid;1368324-11-1;3-methylimidazo[5,1-b][1,3]thiazole-2-carboxylic acid;AKOS022705837;CS-0231693;EN300-109479;3-methylimidazo[4,3-b][1,3]thiazole-2-carboxylicacid;Z1415892342	182.014998	1.07879	positive	enammol	pluskal_enammol_5002_M19_id
QFOOTSYBQQIBQK-UHFFFAOYSA-N	QFOOTSYBQQIBQK	O=C(O)Cn1ncn2cccc2c1=O	O=C(O)Cn1ncn2cccc2c1=O	75841-19-9	75841-19-9;2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetic acid;2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid;SCHEMBL7699380;(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1h)-yl)acetic acid;AKOS004911474;EN300-156635;Z1201627619;2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}aceticacid;2-[1-OXOPYRROLO[1,2-D][1,2,4]TRIAZIN-2(1H)-YL]ACETIC ACID	193.048741	0.2662799999999996	positive	enammol	pluskal_enammol_5002_M19_id
XRLZIUOLRAEAHR-UHFFFAOYSA-N	XRLZIUOLRAEAHR	CC(C)c1c(C(=O)O)scn1	CC(C)c1c(C(=O)O)scn1	4-Isopropylthiazole-5-carboxylic acid	4-Isopropylthiazole-5-carboxylic acid;81569-42-8;4-propan-2-yl-1,3-thiazole-5-carboxylic acid;4-(propan-2-yl)-1,3-thiazole-5-carboxylic acid;SCHEMBL10441248;4-Isopropylthiazole-5-carboxylicacid;AKOS022188598;CS-0119837;E86856;EN300-172212;Z1251355910	171.0354	1.85528	both	enammol	pluskal_enammol_5002_M19_id
SEAXAFQROLQXJJ-UHFFFAOYSA-N	SEAXAFQROLQXJJ	Cc1c(C(=O)O)nnn1Cc1ccncc1	Cc1c(C(=O)O)nnn1Cc1ccncc1	1248975-23-6	"1248975-23-6;5-Methyl-1-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid;AKOS011331229;CS-0288604;EN300-206685;5-methyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylic acid;5-Methyl-1-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylicacid;5-methyl-1-[(pyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid;5-methyl-1-[(pyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid hydrochloride;1803601-84-4;5-methyl-1-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid hydrochloride;""5-methyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylic acid;hydrochloride"";EN300-210134;Z2065788211;5-methyl-1-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylicacidhydrochloride"	218.080376	0.56389	positive	enammol	pluskal_enammol_5002_M19_id
QCDKOIQPWKMWFJ-UHFFFAOYSA-N	QCDKOIQPWKMWFJ	O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1	O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1	AKOS025942870	AKOS025942870;Z1459911025;1-[(4-fluoro-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid	263.107005	1.26787	both	enammol	pluskal_enammol_5002_M19_id
AQIPOVXEAHMJOU-UHFFFAOYSA-N	AQIPOVXEAHMJOU	Cc1c(C(=O)O)sc2nccn12	Cc1c(C(=O)O)sc2nccn12	3-Methylimidazo[2,1-b]thiazole-2-carboxylic acid	3-Methylimidazo[2,1-b]thiazole-2-carboxylic acid;1017273-59-4;3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid;MFCD11889936;Imidazo[2,1-b]thiazole-2-carboxylic acid, 3-methyl-;3-Methylimidazo[2,1-b]thiazole-2-carboxylicacid;SCHEMBL275781;DTXSID90719210;AQIPOVXEAHMJOU-UHFFFAOYSA-N;AMY11299;BCP33533;EX-A3276;AKOS015919899;DS-0751;FS-2991;CS-0018823;EN300-116169;3-methyl-imidazo[2,1-b]thiazole-2-carboxylic acid;J-512909;Z1255400113	182.014998	1.07879	both	enammol	pluskal_enammol_5002_M20_id
NZGFODMETHYSJI-UHFFFAOYSA-N	NZGFODMETHYSJI	CCc1nc(CC(=O)O)cs1	CCc1nc(CC(=O)O)cs1	2-(2-ethyl-1,3-thiazol-4-yl)acetic acid	2-(2-ethyl-1,3-thiazol-4-yl)acetic acid;933732-31-1;2-(2-ethylthiazol-4-yl)acetic acid;SCHEMBL4531055;AKOS009310591;2-(2-ethyl-1,3-thiazol-4-yl)aceticacid;CS-0119778;EN300-53796;AB01000532-01;Z381402924	171.0354	1.22318	positive	enammol	pluskal_enammol_5002_M20_id
IYCNMCCUCUDUJY-UHFFFAOYSA-N	IYCNMCCUCUDUJY	O=C(O)C12CCCN1S(=O)(=O)CC2	O=C(O)C12CCCN1S(=O)(=O)CC2	2361645-45-4	2361645-45-4;1,1-Dioxo-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]thiazole-3a-carboxylic acid;EN300-6733459;Z3477155161;1,1-dioxo-hexahydro-1lambda6-pyrrolo[1,2-b][1,2]thiazole-3a-carboxylic acid	205.040879	-0.3609	negative	enammol	pluskal_enammol_5002_M20_id
NHPCMAPGYFSJGG-UHFFFAOYSA-N	NHPCMAPGYFSJGG	O=C(O)CN1CCCN(c2ccccc2)CC1	O=C(O)CN1CCCN(c2ccccc2)CC1	AKOS033170468	AKOS033170468;Z1218169041;2-(4-phenyl-1,4-diazepan-1-yl)acetic acid	234.136828	0.9026899999999995	positive	enammol	pluskal_enammol_5002_M20_id
OURQETBSYVIMIZ-UHFFFAOYSA-N	OURQETBSYVIMIZ	C=CCC1(C(=O)O)CCCC1	C=CCC1(C(=O)O)CCCC1	411238-08-9	411238-08-9;1-allylcyclopentanecarboxylic acid;1-(Prop-2-en-1-yl)cyclopentane-1-carboxylic acid;1-prop-2-enylcyclopentane-1-carboxylic acid;1-Allylcyclopentane-1-carboxylic acid;1-allylcyclopentanecarboxylicacid;SCHEMBL11634222;DTXSID90665708;OURQETBSYVIMIZ-UHFFFAOYSA-N;MFCD20641177;AKOS016000092;CS-0215452;C77484;EN300-249050	154.09938	2.2075000000000005	missing	enammol	pluskal_enammol_5002_M20_id
XDQLKKFMESDGCG-UHFFFAOYSA-N	XDQLKKFMESDGCG	O=C(O)c1ccc(C(=O)N2CC3CCCCC3C2)o1	O=C(O)c1ccc(C(=O)N2CC3CCCCC3C2)o1	AKOS026165024	AKOS026165024;Z1609497726;5-(octahydro-1H-isoindole-2-carbonyl)furan-2-carboxylic acid	263.115758	2.13058	both	enammol	pluskal_enammol_5002_M20_id
WOKGHWATADTGIN-UHFFFAOYSA-N	WOKGHWATADTGIN	CC(C)C(C(=O)O)n1cnc2ccccc21	CC(C)C(C(=O)O)n1cnc2ccccc21	1016723-54-8	1016723-54-8;2-(benzimidazol-1-yl)-3-methylbutanoic acid;AKOS000165146;AKOS022478079;EN300-41080;AB01002127-01;2-(1H-1,3-benzodiazol-1-yl)-3-methylbutanoic acid;Z216546646	218.105528	1.88958	both	enammol	pluskal_enammol_5002_M20_id
MROJXXOCABQVEF-UHFFFAOYSA-N	MROJXXOCABQVEF	CC(=O)Nc1ccc(CC(=O)O)cc1	CC(=O)Nc1ccc(CC(=O)O)cc1	actarit	"actarit;18699-02-0;2-(4-acetamidophenyl)acetic acid;4-Acetylaminophenylacetic acid;Benzeneacetic acid, 4-(acetylamino)-;Mover;Orcl;4-Acetamidophenylacetic acid;[4-(acetylamino)phenyl]acetic acid;(p-Acetamidophenyl)acetic acid;Actarit [INN:JAN];Actaritum;Actaritum [INN-Latin];4-(Acetylamino)benzeneacetic acid;Mirabegron (m9);MS-932;CCRIS 3777;4-N-Acetylaminophenylacetic acid;EINECS 242-511-3;MS 932;NSC 170317;NSC-170317;p-Acetamidophenylacetic acid;BRN 1640927;UNII-HW5B6351RZ;YM-340790;HW5B6351RZ;DTXSID0020020;MFCD00196165;""4-Acetylaminophenylacetic acid;MS-932"";NCGC00160450-01;DTXCID2020;2-14-00-00281 (Beilstein Handbook Reference);SMR000466341;CAS-18699-02-0;Actrarit;Moba;Mirabegron M9;Orcl (TN);Actarit (JAN/INN);ACTARIT [INN];ACTARIT [JAN];ACTARIT [MI];ACTARIT [MART.];ACTARIT [WHO-DD];D02AQY;SCHEMBL78305;MLS000759453;MLS000881203;MLS001423954;(4-acetamido-phenyl)acetic acid;CHEMBL1885632;CHEBI:31173;(4-acetamino-phenyl)-acetic acid;HMS2051C06;HMS2235A24;HMS3393C06;HMS3715F18;Acetic acid, (p-acetamidophenyl)-;(4-acetylamino-phenyl)-acetic acid;BCP12510;CS-M1344;Tox21_111820;Tox21_301197;AB6003;NSC170317;s5039;AKOS000104755;Tox21_111820_1;AC-1285;CCG-100840;CS-T-01297;KS-5131;NC00090;NCGC00160450-02;NCGC00160450-03;NCGC00255094-01;AM803419;HY-76938;LS-28593;FT-0630454;EN300-13165;VU0254342-5;Acetic acid, (p-acetamidophenyl)- (6CI,8CI);D01395;AB00172855-09;AB00172855-11;AB00172855_13;A813101;A935860;J-012024;Q4676759;Z90122510;F9995-0122"	193.073893	0.8367800000000001	positive	enammol	pluskal_enammol_5002_M20_id
ZOQQTCPUNHQTIR-UHFFFAOYSA-N	ZOQQTCPUNHQTIR	O=C(O)C1CCCC2(CC2)C1	O=C(O)C1CCCC2(CC2)C1	spiro[2.5]octane-5-carboxylic acid	spiro[2.5]octane-5-carboxylic acid;1314390-66-3;spiro[2.5]octane-7-carboxylic acid;spiro[2.5]octane-5-carboxylicacid;Spiro[2.5]octan-5-carboxylic acid;MFCD20230621;AM806368;PS-19610;CS-0058275;FT-0712667;EN300-269809;P18691	154.09938	2.0414000000000003	missing	enammol	pluskal_enammol_5002_M21_id
APXSARIYDLVPAY-UHFFFAOYSA-N	APXSARIYDLVPAY	Cc1nc(-c2ccccc2)c(C(=O)O)s1	Cc1nc(-c2ccccc2)c(C(=O)O)s1	2-methyl-4-phenyl-1,3-thiazole-5-carboxylic Acid	2-methyl-4-phenyl-1,3-thiazole-5-carboxylic Acid;32002-72-5;2-Methyl-4-phenylthiazole-5-carboxylic acid;MFCD07348569;SCHEMBL275863;DTXSID80427897;APXSARIYDLVPAY-UHFFFAOYSA-N;HMS3437L11;BBL030735;STL251649;AKOS000118419;BS-14003;2-Methyl-4-phenylthiazole-5-carboxylicacid;2-methy-4-phenylthiazol-5-ylcarboxylic acid;BB 0238175;FT-0758252;2-Methyl-4-phenyl-thiazole-5-carboxylic acid;2-methyl-4-phenylthiazol-5-ylcarboxylic acid;EN300-14811;J-509982;Z104510444;2-methyl-4-phenyl-1,3-thiazole-5-carboxylic acid, AldrichCPR	219.0354	2.32728	both	enammol	pluskal_enammol_5002_M21_id
OYOMMXTUBZYEGS-UHFFFAOYSA-N	OYOMMXTUBZYEGS	Cc1csc2ncc(C(=O)O)n12	Cc1csc2ncc(C(=O)O)n12	1007874-80-7	1007874-80-7;3-METHYLIMIDAZO[2,1-B]THIAZOLE-5-CARBOXYLIC ACID;3-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;3-methyl-imidazo[2,1-b]thiazole-5-carboxylic acid;SCHEMBL1340351;DTXSID20611697;OYOMMXTUBZYEGS-UHFFFAOYSA-N;CS-0224502;EN300-1197743;3-METHYLIMIDAZO[2,1-B]THIAZOLE-5-CARBOXYLICACID	182.014998	1.07879	positive	enammol	pluskal_enammol_5002_M21_id
ISEGSJJRMOQSAF-UHFFFAOYSA-N	ISEGSJJRMOQSAF	Cc1cc(C(C(=O)O)N2CCNCC2)ccc1	Cc1cc(C(C(=O)O)N2CCNCC2)ccc1	2-(Piperazin-1-yl)-2-(m-tolyl)acetic acid	"2-(Piperazin-1-yl)-2-(m-tolyl)acetic acid;1218111-57-9;2-(3-methylphenyl)-2-(piperazin-1-yl)acetic acid;starbld0018898;AKOS005362941;CS-0442549;EN300-146101;2-(3-methylphenyl)-2-(piperazin-1-yl)acetic acid dihydrochloride;1306602-91-4;""2-(3-methylphenyl)-2-piperazin-1-ylacetic acid;dihydrochloride"";EN300-76033;Z1270387278;2-(3-methylphenyl)-2-(piperazin-1-yl)aceticaciddihydrochloride"	234.136828	0.9165	positive	enammol	pluskal_enammol_5002_M21_id
PIIBNZIXJRYTFM-UHFFFAOYSA-N	PIIBNZIXJRYTFM	CN1CC(C)(C(=O)O)CCC1=O	CN1CC(C)(C(=O)O)CCC1=O	1,3-Dimethyl-6-oxopiperidine-3-carboxylic acid	1,3-Dimethyl-6-oxopiperidine-3-carboxylic acid;1510980-37-6;EN300-6734171;Z3242559251	171.089543	0.3294999999999996	both	enammol	pluskal_enammol_5002_M21_id
FGHGVZVGAYQACH-UHFFFAOYSA-N	FGHGVZVGAYQACH	CC(=O)Nc1c(C)ccc(C(=O)O)c1	CC(=O)Nc1c(C)ccc(C(=O)O)c1	3-acetamido-4-methylbenzoic acid	3-acetamido-4-methylbenzoic acid;6946-14-1;3-(acetylamino)-4-methylbenzoic acid;3-acetamido-4-methyl-benzoic acid;3-Acetylamino-4-methylbenzoic acid;MFCD00020381;Benzoic acid, 3-(acetylamino)-4-methyl-;NSC53196;3-acetamido-p-toluic acid;SCHEMBL560143;3-acetamido-4-methylbenzoicacid;DTXSID20287896;FGHGVZVGAYQACH-UHFFFAOYSA-N;NSC-53196;STK497838;AKOS000104743;AS-61020;CS-0038381;FT-0646486;EN300-41286;AE-562/43287146;Z85893057	193.073893	1.16159	both	enammol	pluskal_enammol_5002_M21_id
FMFZYAAQXTYAHS-UHFFFAOYSA-N	FMFZYAAQXTYAHS	O=C(O)C1CC2CCCCC2N1C(=O)c1ccco1	O=C(O)C1CC2CCCCC2N1C(=O)c1ccco1	AKOS000127084	AKOS000127084;AKOS017276946;CCG-354567;Z239133770;1-(furan-2-carbonyl)-octahydro-1H-indole-2-carboxylic acid	263.115758	2.08279	both	enammol	pluskal_enammol_5002_M21_id
ISWVHRJMGACMDR-UHFFFAOYSA-N	ISWVHRJMGACMDR	Cc1cc2cc(C(=O)O)cnc2c(F)c1	Cc1cc2cc(C(=O)O)cnc2c(F)c1	8-fluoro-6-methylquinoline-3-carboxylic acid	8-fluoro-6-methylquinoline-3-carboxylic acid;1602823-79-9;CPC82379;AKOS026730308;8-fluoro-6-methylquinoline-3-carboxylicacid;EN300-153769	205.053907	1.84268	both	enammol	pluskal_enammol_5002_M21_id
PHTDECHKNDJYMG-UHFFFAOYSA-N	PHTDECHKNDJYMG	Cc1c(C)cc(CC(N)C(=O)O)cc1	Cc1c(C)cc(CC(N)C(=O)O)cc1	2-amino-3-(3,4-dimethylphenyl)propanoic acid	"2-amino-3-(3,4-dimethylphenyl)propanoic acid;98708-83-9;dl-3,4-dimethylphenylalanine;3,4-Dimethyl-DL-Phenylalanine;3,4-dimethylphenylalanine;SCHEMBL2778610;DTXSID70539791;MFCD09752960;AKOS009943393;SY044846;FT-0654160;FT-0774068;2-amino-3-(3,4-dimethylphenyl)propanoicacid;2-azanyl-3-(3,4-dimethylphenyl)propanoic acid;EN300-247588;A800860;A858515;2-amino-3-(3,4-dimethylphenyl)propanoic acid hydrochloride;103957-56-8;""2-amino-3-(3,4-dimethylphenyl)propanoic acid;hydrochloride"";MFCD29047447;AKOS026670222;AS-76733;CS-0161468;EN300-248676;Y12177;2-Amino-3-(3,4-dimethylphenyl)propanoic acid HCl"	193.110279	1.0937099999999995	positive	enammol	pluskal_enammol_5002_M22_id
ZRBBKMRFKSYVAN-UHFFFAOYSA-N	ZRBBKMRFKSYVAN	O=C(O)C1CC1C1CCCC1	O=C(O)C1CC1C1CCCC1	2-cyclopentylcyclopropane-1-carboxylic acid	2-cyclopentylcyclopropane-1-carboxylic acid;1455907-98-8;AKOS011598470;2-cyclopentylcyclopropane-1-carboxylicacid;CS-0243501;EN300-264450	154.09938	1.8973	missing	enammol	pluskal_enammol_5002_M22_id
JAMZXKPUSRETHC-UHFFFAOYSA-N	JAMZXKPUSRETHC	O=C(O)c1nn(-c2c(F)c(F)ccc2)c2c1CCC2	O=C(O)c1nn(-c2c(F)c(F)ccc2)c2c1CCC2	1-(2,3-difluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid	1-(2,3-difluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid;1283628-49-8;1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid;AKOS010308673;EN300-256401;Z756095222;1-(2,3-difluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylicacid	264.071034	1.98326	positive	enammol	pluskal_enammol_5002_M22_id
VKTIQXPESMYOLI-UHFFFAOYSA-N	VKTIQXPESMYOLI	Cc1c(C(=O)O)cc2cccc(F)c2n1	Cc1c(C(=O)O)cc2cccc(F)c2n1	8-Fluoro-2-methylquinoline-3-carboxylic acid	"8-Fluoro-2-methylquinoline-3-carboxylic acid;1333255-09-6;8-FLUORO-2-METHYLQUINOLINE-3-CARBOXYLICACID;MFCD20036312;EN300-182272;8-fluoro-2-methylquinoline-3-carboxylic acid hydrochloride;1803599-81-6;""8-fluoro-2-methylquinoline-3-carboxylic acid;hydrochloride"";EN300-208053;8-fluoro-2-methylquinoline-3-carboxylicacidhydrochloride;Z2379804654"	205.053907	1.84268	missing	enammol	pluskal_enammol_5002_M22_id
OLQHHTZTEVMZLC-UHFFFAOYSA-N	OLQHHTZTEVMZLC	O=C(O)Cc1nc(-c2ccccc2)cs1	O=C(O)Cc1nc(-c2ccccc2)cs1	38107-10-7	"38107-10-7;2-(4-PHENYLTHIAZOL-2-YL)ACETIC ACID;(4-Phenyl-Thiazol-2-Yl)-Acetic Acid;2-(4-phenyl-1,3-thiazol-2-yl)acetic Acid;(4-Phenyl-1,3-thiazol-2-yl)acetic acid;2-(4-phenylthiazol-2-yl)aceticacid;2-THIAZOLEACETIC ACID, 4-PHENYL-;SCHEMBL1795513;DTXSID70397999;OLQHHTZTEVMZLC-UHFFFAOYSA-N;MFCD05177043;AKOS005202564;AB21569;TS-03139;A6465;FT-0737565;EN300-143412;F52052;sodium 2-(4-phenyl-1,3-thiazol-2-yl)acetate;1864063-48-8;""sodium;2-(4-phenyl-1,3-thiazol-2-yl)acetate"";sodium2-(4-phenyl-1,3-thiazol-2-yl)acetate;EN300-243763;Z2235790780"	219.0354	2.00247	positive	enammol	pluskal_enammol_5002_M22_id
YHEDRPWAMWYZIK-UHFFFAOYSA-N	YHEDRPWAMWYZIK	CC(C(=O)O)N1CCCCC1=O	CC(C(=O)O)N1CCCCC1=O	2-(2-oxopiperidin-1-yl)propanoic acid	2-(2-oxopiperidin-1-yl)propanoic acid;396129-92-3;SCHEMBL3728882;MFCD08700405;2-(2-oxopiperidin-1-yl)propanoicacid;AKOS004115412;AKOS022477770;PS-18145;SY176962;EN300-52437;E88355;Z354005210	171.089543	0.472	positive	enammol	pluskal_enammol_5002_M22_id
PGYWEQIPESPBEW-UHFFFAOYSA-N	PGYWEQIPESPBEW	O=C(O)c1cn(C2CCOC2)cn1	O=C(O)c1cn(C2CCOC2)cn1	1-(Oxolan-3-yl)-1H-imidazole-4-carboxylic acid	"1-(Oxolan-3-yl)-1H-imidazole-4-carboxylic acid;1691230-03-1;EN300-679273;1-(Oxolan-3-yl)-1H-imidazole-4-carboxylicacid;1-(oxolan-3-yl)-1H-imidazole-4-carboxylic acid hydrochloride;2230807-53-9;1-(Tetrahydrofuran-3-yl)-1H-imidazole-4-carboxylic acid hydrochloride;""1-(oxolan-3-yl)imidazole-4-carboxylic acid;hydrochloride"";starbld0028122;EN300-2010179"	182.069142	0.4879899999999999	positive	enammol	pluskal_enammol_5002_M22_id
RBZPOPOXHFIWRM-UHFFFAOYSA-N	RBZPOPOXHFIWRM	O=C(O)Cc1csc(-c2ccc(O)cc2)n1	O=C(O)Cc1csc(-c2ccc(O)cc2)n1	23551-34-0	23551-34-0;[2-(4-Hydroxyphenyl)-1,3-thiazol-4-yl]acetic acid;2-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]acetic acid;4-Thiazoleacetic acid, 2-(4-hydroxyphenyl)-;[2-(4-Hydroxy-phenyl)-thiazol-4-yl]-acetic acid;2-(2-(4-Hydroxyphenyl)thiazol-4-yl)acetic acid;4-Thiazoleacetic acid, 2-(p-hydroxyphenyl)-;2-[2-(4-oxo-1-cyclohexa-2,5-dienylidene)-3H-1,3-thiazol-4-yl]acetate;2-[2-(4-Hydroxyphenyl)-4-thiazolyl]acetic Acid;RBZPOPOXHFIWRM-UHFFFAOYSA-N;MFCD06739820;AKOS009013282;2-(p-Hydroxyphenyl)thiazol-4-ylacetic acid;CS-0233908;FT-0740535;EN300-13702;[2-(4-hydroxyphenyl)thiazol-4-yl]acetic acid;Z90662688;[2-(4-Hydroxyphenyl)-1,3-thiazol-4-yl]acetic acid #;[2-(4-hydroxy-phenyl)-thiazol-4-yl]-acetic acid, AldrichCPR	235.030314	1.24566	both	enammol	pluskal_enammol_5002_M22_id
OQRIETIIFBOIRV-UHFFFAOYSA-N	OQRIETIIFBOIRV	CC(C)(C(=O)O)C(N)c1ccccc1	CC(C)(C(=O)O)C(N)c1ccccc1	3-amino-2,2-dimethyl-3-phenylpropanoic acid	3-amino-2,2-dimethyl-3-phenylpropanoic acid;180264-94-2;SCHEMBL7836925;AKOS006373569;3-amino-2,2-dimethyl-3-phenylpropanoicacid;2,2-dimethyl-3-amino-3-phenyl-propionic acid;EN300-147591;N14620;3-amino-2,2-dimethyl-3-phenylpropanoic acid hydrochloride;180181-07-1;SCHEMBL7826397;HLFVREZODIACFG-UHFFFAOYSA-N;AKOS025447130;EN300-99466;3-amino-2,2-dimethyl-3-phenylpropanoicacidhydrochloride;beta-Phenyl-alpha,alpha-dimethyl-beta-alanine hydrochloride	193.110279	1.74249	positive	enammol	pluskal_enammol_5002_N3_id
KVVLGFFPZLHRJE-UHFFFAOYSA-N	KVVLGFFPZLHRJE	O=C(O)Cc1c(F)cccn1	O=C(O)Cc1c(F)cccn1	1000524-32-2	"1000524-32-2;2-(3-FLUOROPYRIDIN-2-YL)ACETIC ACID;2-(3-Fluoro-2-pyridyl)acetic Acid;2-(3-FLUORO(PYRIDIN-2-YL))ACETIC ACID;2-Pyridineacetic acid, 3-fluoro-;MFCD09925244;(3-Fluoro-pyridin-2-yl)-acetic acid;(3-FLUOROPYRIDIN-2-YL)ACETIC ACID;SCHEMBL4535820;DTXSID40700037;AKOS006314388;AB55219;AS-54440;SY058130;2-(3-FLUOROPYRIDIN-2-YL)ACETICACID;CS-0133791;FT-0756912;EN300-189011;S10090;2-(3-fluoropyridin-2-yl)acetic acid hydrochloride;1780629-78-8;""2-(3-fluoropyridin-2-yl)acetic acid;hydrochloride"";AKOS024066684;EN300-190382;2-(3-fluoropyridin-2-yl)aceticacidhydrochloride"	155.038257	0.79309	missing	enammol	pluskal_enammol_5002_N3_id
HVZGSWZNJAIDCJ-UHFFFAOYSA-N	HVZGSWZNJAIDCJ	O=C(O)c1c(C(F)(F)F)n(C2CCCOC2)nc1	O=C(O)c1c(C(F)(F)F)n(C2CCCOC2)nc1	1-(oxan-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(oxan-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1803598-09-5;1-(oxan-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;C10H11F3N2O3;EN300-159667;Z1761437878;1-(oxan-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	264.072177	1.84218	negative	enammol	pluskal_enammol_5002_N3_id
JKMBAEJKBSMULR-UHFFFAOYSA-N	JKMBAEJKBSMULR	O=C(O)CNc1ccccc1C(F)(F)F	O=C(O)CNc1ccccc1C(F)(F)F	SCHEMBL381323	SCHEMBL381323;[2-(trifluoromethyl)phenyl]-glycine;AKOS003615798;Z359505838;2-{[2-(trifluoromethyl)phenyl]amino}acetic acid	219.050713	1.76658	both	enammol	pluskal_enammol_5002_N3_id
BABFDJDHGVJREU-UHFFFAOYSA-N	BABFDJDHGVJREU	CCN1C(=O)CCC1CC(=O)O	CCN1C(=O)CCC1CC(=O)O	2-(1-ethyl-5-oxopyrrolidin-2-yl)acetic acid	2-(1-ethyl-5-oxopyrrolidin-2-yl)acetic acid;805182-73-4;AKOS040802133;AT19056;2-(1-ethyl-5-oxopyrrolidin-2-yl)aceticacid;EN300-761715;F1913-0461;Z2732510805	171.089543	0.4719999999999999	both	enammol	pluskal_enammol_5002_N3_id
BSYZMGYKBZJDMF-UHFFFAOYSA-N	BSYZMGYKBZJDMF	O=C(O)CNC(=O)c1ccc2sccc2c1	O=C(O)CNC(=O)c1ccc2sccc2c1	AKOS030706557	AKOS030706557;Z1455016461;2-[(1-benzothiophen-5-yl)formamido]acetic acid	235.030314	1.23257	both	enammol	pluskal_enammol_5002_N3_id
AMSYOAKLJWWMGG-UHFFFAOYSA-N	AMSYOAKLJWWMGG	O=C(O)Cn1cc(CO)c2ccccc21	O=C(O)Cn1cc(CO)c2ccccc21	138423-99-1	"138423-99-1;[3-(Hydroxymethyl)-1H-indol-1-yl]acetic acid;2-[3-(hydroxymethyl)indol-1-yl]acetic acid;1H-Indole-1-acetic acid, 3-(hydroxymethyl)-;2-[3-(Hydroxymethyl)-1H-indol-1-yl]acetic acid;(3-Hydroxymethyl-indol-1-yl)-acetic acid;SCHEMBL1520240;DTXSID50568029;3-hydroxymethyl-N-carboxymethylindole;(3-hydroxymethylindol-1-yl)acetic acid;EN300-209351;2-[3-(Hydroxymethyl)-1H-indol-1-yl]aceticacid;sodium 2-[3-(hydroxymethyl)-1H-indol-1-yl]acetate;1803604-62-7;EN300-208661;""sodium;2-[3-(hydroxymethyl)indol-1-yl]acetate"";sodium2-[3-(hydroxymethyl)-1H-indol-1-yl]acetate;Z2489383857"	205.073893	0.7350700000000001	positive	enammol	pluskal_enammol_5002_N3_id
BZHPNUFOKOBIBV-UHFFFAOYSA-N	BZHPNUFOKOBIBV	Cc1nc(=O)[nH]c(C)c1CC(=O)O	Cc1nc(=O)[nH]c(C)c1CC(=O)O	872107-91-0	872107-91-0;2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetic acid;(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetic acid;2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetic Acid;DTXSID401211694;MFCD07686057;AKOS009040749;AKOS022970277;EN300-15188;D87020;2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)aceticacid;1,2-Dihydro-4,6-dimethyl-2-oxo-5-pyrimidineacetic acid;Z119993908;2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)acetic acid	182.069142	0.7495999999999999	positive	enammol	pluskal_enammol_5002_N3_id
PDNYDJMSNJBNMP-UHFFFAOYSA-N	PDNYDJMSNJBNMP	O=C(O)Cc1cc(F)cnc1	O=C(O)Cc1cc(F)cnc1	2-(5-Fluoropyridin-3-yl)acetic acid	2-(5-Fluoropyridin-3-yl)acetic acid;38129-24-7;5-Fluoropyridine-3-acetic Acid;2-(5-FLUORO(PYRIDIN-3-YL))ACETIC ACID;MFCD09924977;(5-FLUOROPYRIDIN-3-YL)ACETIC ACID;3-FLUOROPYRIDINE-5-ACETIC ACID;DTXSID20694925;2-(5-fluoropyridin-3-yl)aceticacid;AKOS011683332;DS-6076;PB22356;SY045805;CS-0052262;(5-Fluoro-3-pyridinyl)acetic acid, AldrichCPR;EN300-103168;A873920	155.038257	0.79309	positive	enammol	pluskal_enammol_5002_N4_id
VJDYJUMTHQXIJF-HTRCEHHLSA-N	VJDYJUMTHQXIJF	CS(=O)(=O)N1CC2COCC2(C(=O)O)C1	CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1	2166008-17-7	2166008-17-7;(3Ar,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid;EN300-315860;rac-(3aR,6aR)-5-methanesulfonyl-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid;2307773-88-0	235.051444	-1.0209999999999986	negative	enammol	pluskal_enammol_5002_N4_id
OXULYKQYWONJGJ-UHFFFAOYSA-N	OXULYKQYWONJGJ	Cn1cc(OC2(C(=O)O)CC2)cn1	Cn1cc(OC2(C(=O)O)CC2)cn1	2309457-59-6	2309457-59-6;1-(1-Methylpyrazol-4-yl)oxycyclopropane-1-carboxylic acid;EN300-7352812;Z3306030634;1-[(1-methyl-1H-pyrazol-4-yl)oxy]cyclopropane-1-carboxylic acid	182.069142	-0.0463100000000005	both	enammol	pluskal_enammol_5002_N4_id
LFLCQYMIXBDOQL-SNVBAGLBSA-N	LFLCQYMIXBDOQL	Cc1c(C)c(C(N)CC(=O)O)ccc1	Cc1c(C)c([C@H](N)CC(=O)O)ccc1	(3R)-3-amino-3-(2,3-dimethylphenyl)propanoic acid	"(3R)-3-amino-3-(2,3-dimethylphenyl)propanoic acid;1212907-94-2;AKOS010901147;EN300-148010;(3R)-3-amino-3-(2,3-dimethylphenyl)propanoicacid;(3R)-3-amino-3-(2,3-dimethylphenyl)propanoic acid hydrochloride;1354970-75-4;""(3R)-3-amino-3-(2,3-dimethylphenyl)propanoic acid;hydrochloride"";CS-0262898;EN300-84194;Z1270403505;(3R)-3-amino-3-(2,3-dimethylphenyl)propanoicacidhydrochloride"	193.110279	1.6138100000000002	positive	enammol	pluskal_enammol_5002_N4_id
YMVSWRONJXOQPB-UHFFFAOYSA-N	YMVSWRONJXOQPB	CC1CNCCC1CCC(=O)O	CC1CNCCC1CCC(=O)O	3-(3-methylpiperidin-4-yl)propanoic acid	3-(3-methylpiperidin-4-yl)propanoic acid;1909306-38-2;AKOS033816319;3-(3-methylpiperidin-4-yl)propanoicacid;EN300-246013;Z2235791789	171.125929	1.0967999999999998	positive	enammol	pluskal_enammol_5002_N4_id
UDBPZGQULYIFNE-UHFFFAOYSA-N	UDBPZGQULYIFNE	O=C(O)c1cnc(C=Cc2cc(F)c(O)cc2)s1	O=C(O)c1cnc(C=Cc2cc(F)c(O)cc2)s1	AKOS033391163	AKOS033391163;2-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-1,3-thiazole-5-carboxylic acid	265.020892	2.2298600000000004	both	enammol	pluskal_enammol_5002_N4_id
CYOJGCZECBHBRW-UHFFFAOYSA-N	CYOJGCZECBHBRW	CC1(C)C(=O)Nc2c1cc(C(=O)O)cc2	CC1(C)C(=O)Nc2c1cc(C(=O)O)cc2	129912-25-0	129912-25-0;3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid;3,3-dimethyl-2-oxo-1H-indole-5-carboxylic acid;3,3-Dimethyl-2-oxoindoline-5-carboxylic acid;3,3-DIMETHYL-2-OXO-INDOLINE-5-CARBOXYLIC ACID;SCHEMBL1874397;CYOJGCZECBHBRW-UHFFFAOYSA-N;MFCD16481419;AKOS017550278;SB10983;NS-02172;3,3-Dimethyl-2-oxoindoline-5-carboxylicacid;CS-0055406;EN300-112361;P11871;2,3-dihydro-3,3-dimethyl-2-oxoindole-5-carboxylic acid;Z1407216431;2,3-dihydro-3,3-dimethyl-2-oxo-(1H)-indole-5-carboxylic acid	205.073893	1.12447	missing	enammol	pluskal_enammol_5002_N4_id
ILHLKYQHASWNBN-POYBYMJQSA-N	ILHLKYQHASWNBN	CC12CCCN1S(=O)(=O)C(C(=O)O)C2	C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2	2247106-70-1	2247106-70-1;rac-(2s,3ar)-3a-methylhexahydropyrrolo[1,2-b]isothiazole-2-carboxylic acid 1,1-dioxide;(2S,3aR)-3a-methyl-1,1-dioxo-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]thiazole-2-carboxylic acid;EN300-6493981;Z3380666500;rac-(2R,3aS)-3a-methyl-1,1-dioxo-hexahydro-1lambda6-pyrrolo[1,2-b][1,2]thiazole-2-carboxylic acid	219.056529	0.0276	both	enammol	pluskal_enammol_5002_N4_id
BFQGSVVUAHHSFU-UHFFFAOYSA-N	BFQGSVVUAHHSFU	O=C(O)CCC1C(=O)Nc2ccccc21	O=C(O)CCC1C(=O)Nc2ccccc21	2971-17-7	2971-17-7;3-(2-Oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid;3-(2-Oxoindolin-3-yl)propanoic acid;3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid;MFCD09035911;2,3-Dihydroindole-2-one, 3-propanoic acid;SCHEMBL5380593;BFQGSVVUAHHSFU-UHFFFAOYSA-N;CAA97117;3-(2-Oxoindolin-3-yl)propanoicacid;BBL010435;STK801602;AKOS000506117;AKOS017259328;SB64834;NS-02168;EN300-186521;3-(2-oxo-1,3-dihydro-indol-3-yl)-propionic acid;3-(2-Oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid #;Z1508917501;3-(2-Oxo-2,3-dihydro-1H-indol-3-yl)-propionic acid, AldrichCPR	205.073893	1.15178	negative	enammol	pluskal_enammol_5002_N5_id
SGEGNFDHPBYJHT-UHFFFAOYSA-N	SGEGNFDHPBYJHT	O=C(O)c1c(Cl)cc(NC(=O)C2CC=CC2)cc1	O=C(O)c1c(Cl)cc(NC(=O)C2CC=CC2)cc1	AKOS014095227	AKOS014095227;Z1250092157;2-chloro-4-(cyclopent-3-ene-1-amido)benzoic acid	265.050571	2.507580000000001	both	enammol	pluskal_enammol_5002_N5_id
MYRBXKXOHIDTFU-UHFFFAOYSA-N	MYRBXKXOHIDTFU	Cc1cc(C(=O)O)c(C)n1Cc1cccs1	Cc1cc(C(=O)O)c(C)n1Cc1cccs1	306936-14-1	306936-14-1;2,5-dimethyl-1-(2-thienylmethyl)pyrrole-3-carboxylic acid;2,5-DIMETHYL-1-(2-THIENYLMETHYL)-1H-PYRROLE-3-CARBOXYLIC ACID;2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid;2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylic acid;2,5-Dimethyl-1-[(thiophen-2-yl)methyl]-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxylic acid;Maybridge1_008501;2,5-dimethyl-1-(thien-2-ylmethyl)-1H-pyrrole-3-carboxylic acid;Oprea1_831912;CHEMBL5079688;SCHEMBL15987441;HMS565K09;DTXSID20371264;CCG-50004;MFCD01567217;AKOS001171474;SB63624;MS-22106;CS-0234977;FT-0610418;EN300-15129;A820540;SR-01000639414-1;BRD-K42525621-001-01-8;Z119967278;1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-1-(2-thienylmethyl)-;2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylicacid;2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylic acid, AldrichCPR	235.0667	2.6941000000000006	positive	enammol	pluskal_enammol_5002_N5_id
LCRHGGQKONIOLN-UHFFFAOYSA-N	LCRHGGQKONIOLN	Cc1csc2c1ncnc2C(=O)O	Cc1csc2c1ncnc2C(=O)O	7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid	7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid;2059987-21-0;EN300-319098;7-methylthieno[3,2-d]pyrimidine-4-carboxylicacid	194.014998	1.1600800000000002	both	enammol	pluskal_enammol_5002_N5_id
KPWBMCKJLTZFFT-UHFFFAOYSA-N	KPWBMCKJLTZFFT	CC(Cc1ccc(F)cc1)C(=O)O	CC(Cc1ccc(F)cc1)C(=O)O	3-(4-fluorophenyl)-2-methylpropanoic acid	3-(4-fluorophenyl)-2-methylpropanoic acid;22138-73-4;4-Fluoro-alpha-methyl-benzenepropanic acid;MFCD09894704;p-fluorobenzylpropionic acid;SCHEMBL1515224;KPWBMCKJLTZFFT-UHFFFAOYSA-N;4-fluoro-a-methylbenzenepropanic acid;rho-fluoro-a-methylhydrocinnamic acid;AKOS000345372;AKOS016050895;p-fluoro-alpha-methylhydrocinnamic acid;p -fluoro-alpha-methylhydrocinnamic acid;p-fluoro-alpha-methylhydrocinnarnic acid;rho-fluoro-alpha-methylhydrocinnamic acid;3-(4-fluorophenyl)-2-methylpropanoicacid;AS-65499;SY123515;3-(4-Fluorophenyl)-2-methylpropionic acid;CS-0038549;3-(4-Fluoro-phenyl)-2-methyl-propionic acid;EN300-56538;4-(2-THIAZOLYL)AMINOCARBONYLPHENYLBORONICACID;A1-08496;J-650239;Z513658938	182.074308	2.03419	missing	enammol	pluskal_enammol_5002_N5_id
OQIXJJVQIQUNGP-UHFFFAOYSA-N	OQIXJJVQIQUNGP	Cn1cc(-n2cc(C(=O)O)ccc2=O)cn1	Cn1cc(-n2cc(C(=O)O)ccc2=O)cn1	1-(1-methyl-1H-pyrazol-4-yl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-(1-methyl-1H-pyrazol-4-yl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid;1251286-52-8;1-(1-methylpyrazol-4-yl)-6-oxopyridine-3-carboxylic acid;BAC28652;AKOS010997300;CS-0233829;EN300-136380;Z854062810;1,6-Dihydro-1-(1-methyl-1H-pyrazol-4-yl)-6-oxo-3-pyridinecarboxylic acid;1-(1-methyl-1H-pyrazol-4-yl)-6-oxo-1,6-dihydropyridine-3-carboxylicacid	219.064391	0.92437	both	enammol	pluskal_enammol_5002_N5_id
GNZVAIZIJBXHHD-UHFFFAOYSA-N	GNZVAIZIJBXHHD	O=C(O)Cc1ncc(F)cc1	O=C(O)Cc1ncc(F)cc1	2-(5-FLUOROPYRIDIN-2-YL)ACETIC ACID	2-(5-FLUOROPYRIDIN-2-YL)ACETIC ACID;1000515-83-2;2-(5-Fluoro-2-pyridyl)acetic acid;2-Pyridineacetic acid, 5-fluoro-;(5-Fluoropyridin-2-yl)acetic acid;MFCD09924935;2-(5-FLUORO(PYRIDIN-2-YL))ACETIC ACID;SCHEMBL12984381;DTXSID40717201;GNZVAIZIJBXHHD-UHFFFAOYSA-N;5-fluoro pyridine-2-yl acetic acid;AKOS006314073;AB55200;AS-43176;SY039154;2-(5-FLUOROPYRIDIN-2-YL)ACETICACID;CS-0047181;EN300-187828	155.038257	0.79309	positive	enammol	pluskal_enammol_5002_N5_id
ZZFIRFWKLIGPQR-UHFFFAOYSA-N	ZZFIRFWKLIGPQR	CNC1(CC(=O)O)CCCCC1	CNC1(CC(=O)O)CCCCC1	2-[1-(methylamino)cyclohexyl]acetic acid	"2-[1-(methylamino)cyclohexyl]acetic acid;1199776-35-6;SCHEMBL15798070;AKOS013494240;2-[1-(methylamino)cyclohexyl]aceticacid;EN300-78153;2-[1-(methylamino)cyclohexyl]acetic acid hydrochloride;1354950-06-3;""2-[1-(methylamino)cyclohexyl]acetic acid;hydrochloride"";AKOS026744431;CS-0263024;EN300-84817;2-[1-(methylamino)cyclohexyl]aceticacidhydrochloride;Z1258578429"	171.125929	1.3833999999999993	positive	enammol	pluskal_enammol_5002_N5_id
JXKLPTPNYNKUDP-UHFFFAOYSA-N	JXKLPTPNYNKUDP	CC1CCCC(C(N)C(=O)O)C1	CC1CCCC(C(N)C(=O)O)C1	2-amino-2-(3-methylcyclohexyl)acetic Acid	"2-amino-2-(3-methylcyclohexyl)acetic Acid;409095-01-8;SCHEMBL7059990;AKOS013571019;2-amino-2-(3-methylcyclohexyl)aceticAcid;AS-32885;CS-0344469;EN300-132342;2-amino-2-(3-methylcyclohexyl)acetic acid hydrochloride;409094-83-3;""2-amino-2-(3-methylcyclohexyl)acetic acid;hydrochloride"";SCHEMBL7056802;EN300-7442852"	171.125929	1.2245999999999997	positive	enammol	pluskal_enammol_5002_N6_id
NURNFMNHTHXTDS-UHFFFAOYSA-N	NURNFMNHTHXTDS	Cc1cc(C(=O)O)c(C(F)(F)F)o1	Cc1cc(C(=O)O)c(C(F)(F)F)o1	17515-74-1	17515-74-1;5-methyl-2-(trifluoromethyl)furan-3-carboxylic Acid;5-METHYL-2-(TRIFLUOROMETHYL)-3-FUROIC ACID;3-Furancarboxylic acid, 5-methyl-2-(trifluoromethyl)-;5-methyl-2-trifluoromethylfuran-3-carboxylic acid;MFCD00275563;5-Methyl-2-(trifluoromethyl)-furan-3-carboxylic acid;C7H5F3O3;SCHEMBL885485;DTXSID20381964;AKOS006228011;FS-1442;SB61119;2-trifluoromethyl-5-methyl-3-furoic acid;5-methyl-2-trifluoromethyl-3-furoic acid;AC-28137;AM807363;SY139191;A3874;CS-0020083;FT-0620598;EN300-109578;5-methyl-2-(trifluoromethyl)-3-furancarboxylic acid;W-206132;5-methyl-2-(trifluoromethyl)-3-furoic acid, AldrichCPR;Z1201620085	194.019079	2.14089	negative	enammol	pluskal_enammol_5002_N6_id
CLNIGRUJPUHGHO-UHFFFAOYSA-N	CLNIGRUJPUHGHO	Cc1cn(C(C(=O)O)C(C)C)nc1	Cc1cn(C(C(=O)O)C(C)C)nc1	3-methyl-2-(4-methyl-1H-pyrazol-1-yl)butanoic acid	3-methyl-2-(4-methyl-1H-pyrazol-1-yl)butanoic acid;1170241-48-1;3-methyl-2-(4-methylpyrazol-1-yl)butanoic acid;MFCD10001566;STK353397;AKOS005168853;CS-0264275;EN300-92503;3-methyl-2-(4-methyl-1H-pyrazol-1-yl)butanoicacid;Z600430860	182.105528	1.41851	both	enammol	pluskal_enammol_5002_N6_id
AYWGKTMGWXRLRO-UHFFFAOYSA-N	AYWGKTMGWXRLRO	CC(C)c1cc(C(=O)O)no1	CC(C)c1cc(C(=O)O)no1	5-Isopropylisoxazole-3-carboxylic acid	5-Isopropylisoxazole-3-carboxylic acid;89776-74-9;5-(propan-2-yl)-1,2-oxazole-3-carboxylic acid;5-propan-2-yl-1,2-oxazole-3-carboxylic acid;MFCD06738923;5-ISOPROPYL-3-ISOXAZOLECARBOXYLIC ACID;3-Isoxazolecarboxylicacid, 5-(1-methylethyl)-;5-Isopropyl-isoxazole-3-carboxylic acid;SCHEMBL313667;1-Fluoro-4-(p-tolyloxy)benzene;DTXSID50424333;AYWGKTMGWXRLRO-UHFFFAOYSA-N;HMS1700B12;STK342208;AKOS000263470;AB28186;VS-0332;5-Isopropyl isoxazole-3-carboxylic acid;s10283;5-propan-2-yl-3-isoxazolecarboxylic acid;SY081806;BB 0253740;CS-0061028;FT-0655110;5-Isopropylisoxazole-3-carboxylic acid, 97%;EN300-24316;A843305;A1-00174;F9995-2640;Z182952422	155.058243	1.38678	missing	enammol	pluskal_enammol_5002_N6_id
RXFRECYQSDDFRO-UHFFFAOYSA-N	RXFRECYQSDDFRO	O=C(O)c1ccc(NC(=O)C2CC2)cc1	O=C(O)c1ccc(NC(=O)C2CC2)cc1	4-[(cyclopropylcarbonyl)amino]benzoic acid	4-[(cyclopropylcarbonyl)amino]benzoic acid;23745-26-8;4-(Cyclopropanecarboxamido)benzoic acid;4-(cyclopropanecarbonylamino)benzoic acid;4-cyclopropaneamidobenzoic acid;MFCD02602219;4-((cyclopropylcarbonyl)amino)benzoic acid;TimTec1_007100;Oprea1_305298;Oprea1_712898;SCHEMBL11731164;DTXSID30389815;HMS1554C16;YAA74526;STK048797;4-(Cyclopropanecarboxamido)benzoicacid;AKOS000264030;AM803567;AS-65091;SY014977;CS-0037534;FT-0765779;EN300-18554;2-(4-(2-Oxo-pyrrolidin-1-yl)phenyl)acetic acid;J-505850;J-514211;Z85880906;4-((cyclopropylcarbonyl)amino)benzoic acid, AldrichCPR	205.073893	1.29798	both	enammol	pluskal_enammol_5002_N6_id
KTPALVNDTZFFOD-UHFFFAOYSA-N	KTPALVNDTZFFOD	CC(O)(CN1Cc2ccccc2C1=O)C(=O)O	CC(O)(CN1Cc2ccccc2C1=O)C(=O)O	1480244-90-3	1480244-90-3;2-hydroxy-2-methyl-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid;2-hydroxy-2-methyl-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid;2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid;MFCD20075482;AKOS013797687;BS-12457;EN300-178979;2-hydroxy-2-methyl-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoicacid	235.084458	0.3685799999999998	both	enammol	pluskal_enammol_5002_N6_id
RZNKYAXXVTULOJ-UHFFFAOYSA-N	RZNKYAXXVTULOJ	CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1	CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1	1695077-36-1	1695077-36-1;2-tert-butyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid;AKOS026744314;AT29279;EN300-173812;2-tert-butyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylicacid;2-(TERT-BUTYL)-4-(DIFLUOROMETHYL)OXAZOLE-5-CARBOXYLIC ACID	219.0707	2.44377	both	enammol	pluskal_enammol_5002_N6_id
PHCVYXVSUKLYGH-UHFFFAOYSA-N	PHCVYXVSUKLYGH	CC(C)(NC(=O)C1CSc2ccccc21)C(=O)O	CC(C)(NC(=O)C1CSc2ccccc21)C(=O)O	AKOS017764464	AKOS017764464;Z1316760424;2-[(2,3-dihydro-1-benzothiophen-3-yl)formamido]-2-methylpropanoic acid	265.077264	1.6925799999999998	both	enammol	pluskal_enammol_5002_N6_id
ITWJELJENLIOLJ-UHFFFAOYSA-N	ITWJELJENLIOLJ	O=C1CCC(C(=O)O)(c2ccccc2)CN1	O=C1CCC(C(=O)O)(c2ccccc2)CN1	6-oxo-3-phenylpiperidine-3-carboxylic acid	6-oxo-3-phenylpiperidine-3-carboxylic acid;46475-04-1;MFCD24481758;AKOS022962045;AS-65570;6-oxo-3-phenylpiperidine-3-carboxylicacid;EN300-214344;W15102;Z1508941197	219.089543	0.8642899999999998	both	enammol	pluskal_enammol_5002_N7_id
YXQOVXILWFIANY-SECBINFHSA-N	YXQOVXILWFIANY	CC(N)(C(=O)O)C1CCCCC1	C[C@](N)(C(=O)O)C1CCCCC1	(2R)-2-amino-2-cyclohexylpropanoic acid	"(2R)-2-amino-2-cyclohexylpropanoic acid;919763-87-4;SCHEMBL435928;AKOS026726507;(2R)-2-amino-2-cyclohexylpropanoicacid;EN300-132105;(2R)-2-amino-2-cyclohexylpropanoic acid hydrochloride;1461733-27-6;""(2R)-2-amino-2-cyclohexylpropanoic acid;hydrochloride"";AKOS026743124;EN300-132106;(2R)-2-amino-2-cyclohexylpropanoicacidhydrochloride;Z1762997286"	171.125929	1.3686999999999996	positive	enammol	pluskal_enammol_5002_N7_id
HWLFFSWGFNOPKQ-UHFFFAOYSA-N	HWLFFSWGFNOPKQ	Cc1cc(C)c2c(OCC(=O)O)nn(C)c2n1	Cc1cc(C)c2c(OCC(=O)O)nn(C)c2n1	2-({1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)acetic acid	2-({1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)acetic acid;1251924-75-0;2-(1,4,6-trimethylpyrazolo[3,4-b]pyridin-3-yl)oxyacetic acid;BAC92475;AKOS033141002;CS-0257320;EN300-66920;Z1065687882;2-({1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)aceticacid	235.095691	0.0482899999999998	both	enammol	pluskal_enammol_5002_N7_id
UYGUSLSSJSXRSL-UHFFFAOYSA-N	UYGUSLSSJSXRSL	COC1(C(=O)O)CCS(=O)(=O)C1	COC1(C(=O)O)CCS(=O)(=O)C1	1603109-80-3	1603109-80-3;3-methoxy-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid;3-methoxy-1,1-dioxothiolane-3-carboxylic acid;AKOS034045925;EN300-385267;3-methoxy-1,1-dioxo-1lambda6-thiolane-3-carboxylicacid;Z1723746101;3-Methoxytetrahydrothiophene-3-carboxylic acid 1,1-dioxide	194.024894	-0.7252999999999998	negative	enammol	pluskal_enammol_5002_N7_id
JQGMPUXUJVGEAE-UHFFFAOYSA-N	JQGMPUXUJVGEAE	Cc1nn(CC(C)C(=O)O)c(C)c1	Cc1nn(CC(C)C(=O)O)c(C)c1	436086-92-9	436086-92-9;3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid;3-(3,5-Dimethyl-pyrazol-1-yl)-2-methyl-propionic acid;3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid;MLS000715150;SMR000275129;BAS 03182915;1H-Pyrazole-1-propanoicacid, a,3,5-trimethyl-;CHEMBL1306778;BDBM84002;cid_2758649;DTXSID30374428;HMS2711C23;MFCD03444758;STK500603;AKOS000270478;AKOS016039969;RS-0400;BB 0219186;FT-0676679;3-(3,5-dimethyl-1-pyrazolyl)-2-methylpropanoic acid;3-(3,5-dimethylpyrazol-1-yl)-2-methyl-propanoic acid;3-(3,5-dimethylpyrazol-1-yl)-2-methyl-propionic acid;F1986-0001;Z274554320;3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid, AldrichCPR	182.105528	1.11122	positive	enammol	pluskal_enammol_5002_N7_id
KOKPIRATDLRXGI-UHFFFAOYSA-N	KOKPIRATDLRXGI	O=C(O)c1cc(NC(=O)C2CC2)ccc1	O=C(O)c1cc(NC(=O)C2CC2)ccc1	3-[(cyclopropylcarbonyl)amino]benzoic acid	3-[(cyclopropylcarbonyl)amino]benzoic acid;54057-68-0;3-cyclopropaneamidobenzoic acid;3-(Cyclopropanecarboxamido)benzoic acid;3-(cyclopropanecarbonylamino)benzoic acid;MFCD02744866;Oprea1_839879;SCHEMBL20608480;STK324699;3-(Cyclopropanecarboxamido)benzoicacid;AKOS000122894;SB78322;3-(cyclopropylcarbonylamino)benzoic acid;AM804020;LS-12575;SY014978;CS-0035952;FT-0722778;EN300-18553;A870553;AG-690/40820299;Z85878070	205.073893	1.29798	both	enammol	pluskal_enammol_5002_N7_id
NGXJXKFUFXNTDC-UHFFFAOYSA-N	NGXJXKFUFXNTDC	Cc1nc(NC(C)C(=O)O)c2c(C)c(C)sc2n1	Cc1nc(NC(C)C(=O)O)c2c(C)c(C)sc2n1	1008211-84-4	1008211-84-4;2-(2,5,6-Trimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-propionic acid;2-((2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino)propanoic acid;2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid;N-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)alanine;2-({trimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid;AKOS000303152;AKOS016043563;EN300-16052205;F2117-0084;2-({2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid	265.088498	1.5284000000000004	both	enammol	pluskal_enammol_5002_N7_id
FAUDRUCYSLAXBX-UHFFFAOYSA-N	FAUDRUCYSLAXBX	CCCc1coc(C(=O)O)n1	CCCc1coc(C(=O)O)n1	2230807-00-6	"2230807-00-6;sodium 4-propyl-1,3-oxazole-2-carboxylate;Sodium 4-propyloxazole-2-carboxylate;""sodium;4-propyl-1,3-oxazole-2-carboxylate"";starbld0023741;EN300-6473332;Z3300167424"	155.058243	1.21588	positive	enammol	pluskal_enammol_5002_N7_id
GYVAKPNKPFFABF-UHFFFAOYSA-N	GYVAKPNKPFFABF	Cc1nn(C(C)CC(=O)O)c(C)c1	Cc1nn(C(C)CC(=O)O)c(C)c1	3-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid	3-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid;890592-88-8;3-(3,5-Dimethyl-pyrazol-1-yl)-butyric acid;3-(3,5-dimethylpyrazol-1-yl)butanoic acid;BAS 09717462;F3083-0334;HMS1690H13;MFCD02656608;STK387015;AKOS000270484;AKOS016039970;LS-09433;3-(3,5-Dimethylpyrazol-1-yl)butyric acid;BB 0219165;CS-0248804;EN300-41468;VU0508638-1;3-(3,5-dimethyl-1H-pyrazol-1-yl)butanoicacid;Z274553584;3-(3,5-dimethyl-pyrazol-1-yl)-butyric acid, AldrichCPR	182.105528	1.42622	positive	enammol	pluskal_enammol_5002_N8_id
GRZUNWGMPNUVIB-UHFFFAOYSA-N	GRZUNWGMPNUVIB	Cc1c(C(=O)NC2CCC(C(=O)O)C2)cc(F)cc1	Cc1c(C(=O)NC2CCC(C(=O)O)C2)cc(F)cc1	AKOS015373908	AKOS015373908;Z1270059106;3-(5-fluoro-2-methylbenzamido)cyclopentane-1-carboxylic acid	265.111422	2.0078	both	enammol	pluskal_enammol_5002_N8_id
GKZNKAQBBPQEBU-UHFFFAOYSA-N	GKZNKAQBBPQEBU	CCc1nc(C)c(C(=O)O)o1	CCc1nc(C)c(C(=O)O)o1	113366-51-1	113366-51-1;2-ethyl-4-methyl-1,3-oxazole-5-carboxylic acid;2-ethyl-4-methyloxazole-5-carboxylic acid;2-ethyl-4-methyl-oxazole-5-carboxylic acid;SCHEMBL597035;DTXSID00550757;GKZNKAQBBPQEBU-UHFFFAOYSA-N;MFCD09864343;AKOS000506111;2-Ethyl-4-methyloxazole-5-carboxylicacid;BS-35953;2-ethyl-4-methyl-5-oxazolecarboxylic acid;AM20120662;BB 0238354;CS-0215029;FT-0654230;EN300-215396;5-Oxazolecarboxylicacid,2-ethyl-4-methyl-(9CI);A803044;Z1198235233;2-Ethyl-4-methyl-1,3-oxazole-5-carboxylic acid, AldrichCPR	155.058243	1.07949	both	enammol	pluskal_enammol_5002_N8_id
OAPQKGGVDCZENK-UHFFFAOYSA-N	OAPQKGGVDCZENK	Cc1c(C(=O)O)cnn1-c1ccc(Cl)cc1	Cc1c(C(=O)O)cnn1-c1ccc(Cl)cc1	1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid	1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid;187998-35-2;1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylic acid;MFCD01566260;1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-methyl-;1-(4-Chlorophenyl)-5-Methyl-1h-Pyrazole-4-CarboxylicAcid;SCHEMBL1420155;DTXSID80380397;OAPQKGGVDCZENK-UHFFFAOYSA-N;1-(4-chloro-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid;AKOS000129340;AS-31449;SY063881;A4155;CS-0153494;FT-0605694;EN300-27336;1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylic-acid;1H-Pyrazole-4-carboxylicacid,1-(4-chlorophenyl)-5-methyl-	236.035255	2.2328900000000003	positive	enammol	pluskal_enammol_5002_N8_id
LASOXKFMZMXTOD-UHFFFAOYSA-N	LASOXKFMZMXTOD	COc1c2c(CC(=O)O)c[nH]c2ccc1	COc1c2c(CC(=O)O)c[nH]c2ccc1	2-(4-methoxy-1H-indol-3-yl)acetic Acid	2-(4-methoxy-1H-indol-3-yl)acetic Acid;17897-49-3;4-Methoxyindole-3-acetic Acid;MFCD10035274;4-methoxy-1H-Indole-3-acetic acid;SCHEMBL6770793;AC4795;AKOS017555839;2-(4-methoxy-1H-indol-3-yl)aceticAcid;NS-02170;SY058615;FT-0756122;EN300-128011;A924880;Z1508928950	205.073893	0.8580599999999998	positive	enammol	pluskal_enammol_5002_N8_id
SSZGBLVNQOUFFH-UHFFFAOYSA-N	SSZGBLVNQOUFFH	O=C(O)CN1C(=O)CCCc2ccccc21	O=C(O)CN1C(=O)CCCc2ccccc21	131607-93-7	131607-93-7;2-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid;(2-Oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid;2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid;1H-1-Benzazepine-1-acetic acid, 2,3,4,5-tetrahydro-2-oxo-;2-(2-Oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetic acid;ChemDiv3_015547;SCHEMBL6267953;HMS1517C15;MFCD11213872;AKOS004911953;CCG-358029;EN300-65976;SR-01000153017;SR-01000153017-1;Z385459994;2-(2-Oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)aceticacid	219.089543	1.0051799999999995	both	enammol	pluskal_enammol_5002_N8_id
QMIUBFUPVMQMRE-UHFFFAOYSA-N	QMIUBFUPVMQMRE	Cn1nc(C(=O)O)cc1C(F)(F)F	Cn1nc(C(=O)O)cc1C(F)(F)F	1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid	1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid;481065-92-3;1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid;MFCD03074319;1-Methyl-5-trifluoromethyl-1H-pyrazole-3-carboxylic acid;1H-Pyrazole-3-carboxylic acid, 1-methyl-5-(trifluoromethyl)-;SCHEMBL18510;5-Trifluoromethyl-1-methylpyrazole-3-carboxylic acid;DTXSID10361194;STK292773;AKOS000302432;FS-1861;SY014157;BB 0221328;CS-0206959;EN300-83614;AK-968/41170028;Z275128360;1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylicacid;1-Methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid, AldrichCPR	194.030312	1.02768	missing	enammol	pluskal_enammol_5002_N8_id
ZMIONHLHHCOZBE-UHFFFAOYSA-N	ZMIONHLHHCOZBE	CC(C)(C(=O)O)C1CCCNC1	CC(C)(C(=O)O)C1CCCNC1	2-methyl-2-(piperidin-3-yl)propanoic acid	"2-methyl-2-(piperidin-3-yl)propanoic acid;953079-98-6;2-methyl-2-piperidin-3-ylpropanoic acid;SCHEMBL4158086;ZMIONHLHHCOZBE-UHFFFAOYSA-N;AKOS017532144;2-methyl-2-(piperidin-3-yl)propanoicacid;2-methyl-2-piperidin-3-yl-propionic acid;FT-0727048;EN300-126542;2-methyl-2-(piperidin-3-yl)propanoic acid hydrochloride;1864072-88-7;""2-methyl-2-piperidin-3-ylpropanoic acid;hydrochloride"";AT35120;EN300-227530;2-methyl-2-(piperidin-3-yl)propanoicacidhydrochloride;Z2235790623"	171.125929	1.0968	positive	enammol	pluskal_enammol_5002_N8_id
FZNKJQNEJGXCJH-UHFFFAOYSA-N	FZNKJQNEJGXCJH	Cn1cc(C(=O)O)c(C(F)(F)F)n1	Cn1cc(C(=O)O)c(C(F)(F)F)n1	113100-53-1	113100-53-1;1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid;1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acid;1-methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid;MFCD01936005;1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-;Penthiopyrad metabolite PCA;SCHEMBL353314;1-Methyl-3-(trifluoromethyl)-4-pyrazolecarboxylic Acid;1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid;DTXSID20379644;STL411787;TD8034;AKOS005069408;CS-W008223;11M-321S;AC-27623;SY021577;AM20080080;BB 0260257;FT-0646863;M2628;EN300-41884;J-504923;F8889-5418;Z425364396;3-trifluoromethyl-1-methyl-1H-pyrazol-4-ylcarboxylic acid;3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid, 97%	194.030312	1.02768	negative	enammol	pluskal_enammol_5002_N9_id
UXHYWADURMRPON-UHFFFAOYSA-N	UXHYWADURMRPON	O=C(O)C12CCCN1CCC2	O=C(O)C12CCCN1CCC2	412283-63-7	412283-63-7;hexahydro-1H-pyrrolizine-7a-carboxylic acid;Tetrahydro-1H-pyrrolizine-7a(5H)-carboxylic acid;1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic Acid;CHEMBL3099361;SCHEMBL14061763;DTXSID80445617;AKOS006283185;SB19912;AS-50757;hexahydro-1H-pyrrolizine-7a-carboxylicacid;EN300-121038;P11027;F8888-6143	155.094629	0.6993999999999998	positive	enammol	pluskal_enammol_5002_N9_id
DZLLPMGZWXRTEN-UHFFFAOYSA-N	DZLLPMGZWXRTEN	CC1CC1C(=O)Nc1ccc(C(=O)O)cc1	CC1CC1C(=O)Nc1ccc(C(=O)O)cc1	926194-26-5	926194-26-5;4-{[(2-methylcyclopropyl)carbonyl]amino}benzoic acid;4-(2-methylcyclopropaneamido)benzoic acid;4-[(2-methylcyclopropanecarbonyl)amino]benzoic acid;AKOS000130253;AKOS017271540;4-(2-methylcyclopropaneamido)benzoicacid;EN300-36940;Z85880437	219.089543	1.54398	both	enammol	pluskal_enammol_5002_N9_id
JJEOZOSTYLXIMU-UHFFFAOYSA-N	JJEOZOSTYLXIMU	O=C(O)c1cn(-c2nc(C3CC3)ns2)cn1	O=C(O)c1cn(-c2nc(C3CC3)ns2)cn1	1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1H-imidazole-4-carboxylic acid	1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1H-imidazole-4-carboxylic acid;1476722-39-0;1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)imidazole-4-carboxylic acid;starbld0027202;BJC72239;AKOS014610079;CS-0236697;EN300-1723476	236.036796	0.9999699999999998	positive	enammol	pluskal_enammol_5002_N9_id
PXSREVWYXLMXNJ-UHFFFAOYSA-N	PXSREVWYXLMXNJ	Cc1c(C(=O)O)cnn1CC(C)C	Cc1c(C(=O)O)cnn1CC(C)C	725746-95-2	725746-95-2;5-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid;1-Isobutyl-5-methyl-1H-pyrazole-4-carboxylic acid;5-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid;SCHEMBL6156758;AKOS009319173;AT32682;CS-0119859;EN300-123207;Z381559352;5-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylicacid	182.105528	1.4363	positive	enammol	pluskal_enammol_5002_N9_id
SIOSXNKQRPZOHX-UHFFFAOYSA-N	SIOSXNKQRPZOHX	Cc1cc(F)c(C(=O)N2CCC(C)(C(=O)O)C2)cc1	Cc1cc(F)c(C(=O)N2CCC(C)(C(=O)O)C2)cc1	AKOS018830173	AKOS018830173;Z1392948728;1-(2-fluoro-4-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid	265.111422	1.9615	both	enammol	pluskal_enammol_5002_N9_id
ORUFFPUSVXGKCC-UHFFFAOYSA-N	ORUFFPUSVXGKCC	COc1cc2c(cc1)[nH]c(C)c2C(=O)O	COc1cc2c(cc1)[nH]c(C)c2C(=O)O	5-Methoxy-2-methyl-1H-indole-3-carboxylic acid	5-Methoxy-2-methyl-1H-indole-3-carboxylic acid;32387-22-7;BAS 01507380;5-Methoxy-2-methylindole-3-carboxylic acid;Oprea1_222954;SCHEMBL1434196;2-Methyl-3-carboxy-5-methoxyindol;MFCD00458882;AKOS000301573;SY074905;BB 0261167;CS-0372985;FT-0706304;EN300-85501;5-Methoxy-2-methyl-1H-indole-3-carboxylicacid;SR-01000323133;SR-01000323133-1;Z415735012	205.073893	1.18287	both	enammol	pluskal_enammol_5002_N9_id
CZNVFYGEIHGWKV-UHFFFAOYSA-N	CZNVFYGEIHGWKV	NC1CCCCC1CCC(=O)O	NC1CCCCC1CCC(=O)O	3-(2-aminocyclohexyl)propanoic acid	"3-(2-aminocyclohexyl)propanoic acid;90950-13-3;SCHEMBL2498681;3-(2-aminocyclohexyl)propanoicacid;AKOS004123025;EN300-226341;3-(2-aminocyclohexyl)propanoic acid hydrochloride;854709-00-5;""3-(2-aminocyclohexyl)propanoic acid;hydrochloride"";SCHEMBL10611230;3-(2-aminocyclohexyl)propanoicacidhydrochloride;EN300-226702;Z2230911221"	171.125929	1.3687	positive	enammol	pluskal_enammol_5002_N9_id
AHUBQVNLBWQHPZ-UHFFFAOYSA-N	AHUBQVNLBWQHPZ	Cc1c(C(=O)O)c(C(F)(F)F)n[nH]1	Cc1c(C(=O)O)c(C(F)(F)F)n[nH]1	5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1402447-01-1;3-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;SCHEMBL12985499;CGC44701;AKOS006323512;CS-0077435;EN300-90915;F8889-1030;5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	194.030312	1.27099	negative	enammol	pluskal_enammol_5002_N10_id
PJBBERXZMJVUDI-UHFFFAOYSA-N	PJBBERXZMJVUDI	CCc1nc(C)c2c(C)c(C(=O)O)sc2n1	CCc1nc(C)c2c(C)c(C(=O)O)sc2n1	2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid	2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid;929975-02-0;AKOS000117940;CS-0244295;EN300-27492;Z235343925;2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylicacid	236.061949	1.92148	both	enammol	pluskal_enammol_5002_N10_id
XDGLNYVLTDUSHG-UHFFFAOYSA-N	XDGLNYVLTDUSHG	O=C(O)C12CCC(CC1)NC2	O=C(O)C12CCC(CC1)NC2	2-azabicyclo[2.2.2]octane-4-carboxylic acid	"2-azabicyclo[2.2.2]octane-4-carboxylic acid;1394116-74-5;SCHEMBL3951561;AKOS026740825;2-azabicyclo[2.2.2]octane-4-carboxylicacid;CS-0184818;EN300-109602;2-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride;1394042-79-5;2-azabicyclo[2.2.2]octane-4-carboxylic acid HCl;MFCD22378700;""2-azabicyclo[2.2.2]octane-4-carboxylic acid;hydrochloride"";SCHEMBL21615847;AKOS026741986;SB40944;AS-78605;SY141450;CS-0139151;EN300-109775;P18589;2-azabicyclo[2.2.2]octane-4-carboxylicacidhydrochloride"	155.094629	0.6032	positive	enammol	pluskal_enammol_5002_N10_id
FYMJUKVBSLJGOT-UHFFFAOYSA-N	FYMJUKVBSLJGOT	Cc1ccc(C(O)C(=O)O)s1	Cc1ccc(C(O)C(=O)O)s1	956754-19-1	"956754-19-1;2-Thiopheneacetic acid, alpha-hydroxy-5-methyl-;2-hydroxy-2-(5-methylthiophen-2-yl)acetic acid;MFCD14632398;AKOS010601313;Sodium hydroxy(5-methyl-2-thienyl)acetate;EN300-1999395;sodium 2-hydroxy-2-(5-methylthiophen-2-yl)acetate;1354960-71-6;""sodium;2-hydroxy-2-(5-methylthiophen-2-yl)acetate"";AKOS026728003;CS-0264602;EN300-93398;sodium2-hydroxy-2-(5-methylthiophen-2-yl)acetate;Z1695669920"	172.019415	1.0651	negative	enammol	pluskal_enammol_5002_N10_id
RXTMALRTSYUTGD-UHFFFAOYSA-N	RXTMALRTSYUTGD	O=C1CC(C(=O)O)(c2ccccc2)CN1	O=C1CC(C(=O)O)(c2ccccc2)CN1	5-oxo-3-phenylpyrrolidine-3-carboxylic acid	5-oxo-3-phenylpyrrolidine-3-carboxylic acid;58024-63-8;SCHEMBL19182896;AKOS022962043;5-oxo-3-phenylpyrrolidine-3-carboxylicacid;EN300-204902;Z1508941206	205.073893	0.4741900000000004	both	enammol	pluskal_enammol_5002_N10_id
XPVBUTIMBWWGJS-UHFFFAOYSA-N	XPVBUTIMBWWGJS	Cc1nn2cc(C(=O)O)nc2s1	Cc1nn2cc(C(=O)O)nc2s1	2-Methylimidazo[2,1-b][1,3,4]thiadiazole-6-carboxylic acid	2-Methylimidazo[2,1-b][1,3,4]thiadiazole-6-carboxylic acid;96356-06-8;AKOS006331820;TS-00220;CS-0080523;D74223;EN300-103984;Z1198219559;2-Methylimidazo[2,1-b][1,3,4]thiadiazole-6-carboxylicacid	183.010247	0.4737899999999999	positive	enammol	pluskal_enammol_5002_N10_id
DTFVOKBVVXNWCP-UHFFFAOYSA-N	DTFVOKBVVXNWCP	CN1C(=O)CC(C)(C(=O)O)c2ccccc21	CN1C(=O)CC(C)(C(=O)O)c2ccccc21	1,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid	1,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid;1114822-70-6;1,4-DIMETHYL-2-OXO-3H-QUINOLINE-4-CARBOXYLIC ACID;DTXSID901165266;AKOS005217086;CS-0248458;EN300-39936;Z406353960;1,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylicacid;4-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-1,4-dimethyl-2-oxo-	219.089543	0.96008	both	enammol	pluskal_enammol_5002_N10_id
SVCRXDDLDXEULM-UHFFFAOYSA-N	SVCRXDDLDXEULM	Cc1c(F)ccc(C(=O)N2CCCC(C(=O)O)C2)c1	Cc1c(F)ccc(C(=O)N2CCCC(C(=O)O)C2)c1	AKOS012511980	AKOS012511980;Z1098324788;1-(4-fluoro-3-methylbenzoyl)piperidine-3-carboxylic acid	265.111422	1.9615	both	enammol	pluskal_enammol_5002_N10_id
XVZNEKFPDOZMER-UHFFFAOYSA-N	XVZNEKFPDOZMER	O=C(O)C1CCN1C(=O)c1ccccc1	O=C(O)C1CCN1C(=O)c1ccccc1	SCHEMBL7067688	SCHEMBL7067688;AKOS023807022;Z211003642;1-benzoylazetidine-2-carboxylic acid	205.073893	0.93099	both	enammol	pluskal_enammol_5002_N11_id
GTIGZYNSHOYHSP-UHFFFAOYSA-N	GTIGZYNSHOYHSP	O=C(O)Cn1ccc(C(F)(F)F)n1	O=C(O)Cn1ccc(C(F)(F)F)n1	926241-24-9	"926241-24-9;(3-Trifluoromethyl-pyrazol-1-yl)-acetic acid;[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic Acid;2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid;MFCD04969231;SCHEMBL1120263;DTXSID20366195;BDBM108239;HMS1766K19;BBL038048;STK347002;AKOS000117744;BS-13728;(3-Trifluoromethylpyrazol-1-yl)acetic acid;BB 0260747;CS-0220708;EN300-07344;2-(3-(trifluoromethyl)-pyrazol-1-yl)acetic acid;2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)aceticacid;Z56968760;F2169-0795;""[3&#8208;(trifluoromethyl)pyrazol&#8208;1&#8208;yl]acetic acid (Hit 7)"""	194.030312	0.93179	negative	enammol	pluskal_enammol_5002_N11_id
FAYDWIZOVOAUPK-UHFFFAOYSA-N	FAYDWIZOVOAUPK	O=C(O)Cc1ccc(N2CCCC2=O)cc1	O=C(O)Cc1ccc(N2CCCC2=O)cc1	266369-35-1	266369-35-1;[4-(2-oxopyrrolidin-1-yl)phenyl]acetic acid;2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetic Acid;2-(4-(2-Oxopyrrolidin-1-yl)phenyl)acetic acid;SCHEMBL5124270;DTXSID00427859;FAYDWIZOVOAUPK-UHFFFAOYSA-N;AKOS000118361;CS-0234584;[4-(2-oxo-1-pyrrolidinyl)Phenyl]acetic acid;EN300-14390;2-(4-(2-Oxopyrrolidin-1-yl)phenyl)aceticacid;Z99601190	219.089543	1.0051800000000002	positive	enammol	pluskal_enammol_5002_N11_id
JLGJWODOUODIBY-UHFFFAOYSA-N	JLGJWODOUODIBY	Cc1cc(O)cc(=O)n1CC(=O)O	Cc1cc(O)cc(=O)n1CC(=O)O	90222-68-7	90222-68-7;(4-HYDROXY-6-METHYL-2-OXO-2H-PYRIDIN-1-YL)-ACETIC ACID;2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid;2-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)acetic acid;2-(4-Hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)acetic acid;(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)acetic acid;starbld0042877;SCHEMBL7771909;JLGJWODOUODIBY-UHFFFAOYSA-N;BBL031184;MFCD08758459;STK649154;AKOS000300399;AT19252;VS-10305;CS-0230236;EN300-102864;F3308-3779;Z1198182296;4-Hydroxy-6-methyl-2-oxo-1,2-dihydropyridine-1-acetic Acid;2-[4-HYDROXY-2-METHYL-6-OXO-1(6H)-PYRIDINYL]ACETIC ACID	183.053158	0.3296899999999999	both	enammol	pluskal_enammol_5002_N11_id
NKTLWAFEJJIOJB-UHFFFAOYSA-N	NKTLWAFEJJIOJB	Cc1ccc(C)n1-c1nc(CC(=O)O)cs1	Cc1ccc(C)n1-c1nc(CC(=O)O)cs1	2-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid	2-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid;954564-61-5;2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid;AKOS000146083;EN300-41722;AB01000138-01;Z245326700;2-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3-thiazol-4-yl]aceticacid	236.061949	1.8236	positive	enammol	pluskal_enammol_5002_N11_id
JRALIEYOLZNWNV-UHFFFAOYSA-N	JRALIEYOLZNWNV	O=C(O)C1C2CCC1CNC2	O=C(O)C1C2CCC1CNC2	3-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLIC ACID	"3-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLIC ACID;1240562-11-1;SCHEMBL14709248;SCHEMBL19110891;AKOS023412316;AB86261;PB27315;CS-0057393;EN300-146120;3-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLICACID;3-azabicyclo[3.2.1]octane-8-carboxylic acid hydrochloride;1240526-59-3;3-Azabicyclo[3.2.1]octane-8-carboxylic acid HCl;3-azabicyclo[3.2.1]octane-8-carboxylic acid, hydrochloride (1:1);MFCD19382174;""3-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride"";AKOS025290155;SB20249;AS-51414;SY191000;CS-0051519;EN300-80120;P12621;3-azabicyclo[3.2.1]octane-8-carboxylicacidhydrochloride;Z1020801210;3-azabicyclo[3.2.1]octane-8-carboxylic acid,hydrochloride"	155.094629	0.3166	positive	enammol	pluskal_enammol_5002_N11_id
RTDDBKWELKXHBW-UHFFFAOYSA-N	RTDDBKWELKXHBW	Cc1c(F)cc(C(=O)N2CCC(C)(C(=O)O)C2)cc1	Cc1c(F)cc(C(=O)N2CCC(C)(C(=O)O)C2)cc1	AKOS012444011	AKOS012444011;Z1095313900;1-(3-fluoro-4-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid	265.111422	1.9615	both	enammol	pluskal_enammol_5002_N11_id
KWNMATRLTBXYKR-UHFFFAOYSA-N	KWNMATRLTBXYKR	Nc1ncc(CCC(=O)O)s1	Nc1ncc(CCC(=O)O)s1	3-(2-Aminothiazol-5-yl)propanoic acid	3-(2-Aminothiazol-5-yl)propanoic acid;100114-40-7;3-(2-amino-1,3-thiazol-5-yl)propanoic acid;SCHEMBL5835647;MFCD18380658;3-(2-Aminothiazol-5-yl)propanoicacid;AKOS016397839;CCG-301566;CS-0266420;EN300-72802;3-(2-Imino-2,3-dihydrothiazol-5-yl)propanoic acid;Z1154248781	172.030648	0.3071799999999999	positive	enammol	pluskal_enammol_5002_N11_id
YDNCHYZAIUWGOA-UHFFFAOYSA-N	YDNCHYZAIUWGOA	Cc1c(C(=O)NC2CCCCCC2C(=O)O)cco1	Cc1c(C(=O)NC2CCCCCC2C(=O)O)cco1	AKOS018701439	AKOS018701439;Z1385253387;2-(2-methylfuran-3-amido)cycloheptane-1-carboxylic acid	265.131408	2.2419	both	enammol	pluskal_enammol_5002_N12_id
LBPZUNLSYYEDFB-UHFFFAOYSA-N	LBPZUNLSYYEDFB	CC(C)(C)n1ncc(C(=O)O)c1C(F)(F)F	CC(C)(C)n1ncc(C(=O)O)c1C(F)(F)F	142818-02-8	142818-02-8;1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-tert-butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;Bionet2_001446;LBPZUNLSYYEDFB-UHFFFAOYSA-N;SCHEMBL573679;DTXSID00363248;HMS1368C01;MFCD04124379;AKOS005069604;CS-0248872;FT-0680034;EN300-41754;A807966;SR-01000307036;11W-0279;J-503664;SR-01000307036-1;1-tert-butyl-5-(trifluoromethyl)-4-pyrazolecarboxylic acid;tert-Butyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;1-tert-butyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	236.077262	2.24568	missing	enammol	pluskal_enammol_5002_N12_id
VVXDFYPDSVBKDV-UHFFFAOYSA-N	VVXDFYPDSVBKDV	COCc1c(C(=O)O)occ1	COCc1c(C(=O)O)occ1	3-(methoxymethyl)furan-2-carboxylic acid	3-(methoxymethyl)furan-2-carboxylic acid;1094269-22-3;2-Furancarboxylic acid, 3-(methoxymethyl)-;methoxymethylfuroic acid;AKOS009331560;AT17181;3-(methoxymethyl)furan-2-carboxylicacid;EN300-706035;Z382719530	156.042259	1.01478	missing	enammol	pluskal_enammol_5002_N12_id
VLPYYBGMMSTXGL-UHFFFAOYSA-N	VLPYYBGMMSTXGL	CN1C(=O)CCc2c1cc(C(=O)O)cc2	CN1C(=O)CCc2c1cc(C(=O)O)cc2	813424-02-1	813424-02-1;1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylic acid;1-METHYL-2-OXO-3,4-DIHYDROQUINOLINE-7-CARBOXYLIC ACID;SCHEMBL3590613;DTXSID00630664;VLPYYBGMMSTXGL-UHFFFAOYSA-N;AKOS022921345;EN300-624328;Z1509023324;1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-7-carboxylicacid	205.073893	0.8037699999999999	both	enammol	pluskal_enammol_5002_N12_id
LQDDGECSSPCHRQ-UHFFFAOYSA-N	LQDDGECSSPCHRQ	CC1(c2nocc2C(=O)O)COC1	CC1(c2nocc2C(=O)O)COC1	3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid	3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid;2059988-55-3;AT22066;EN300-319385;3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylicacid;3-(3-METHYLOXETAN-3-YL)ISOXAZOLE-4-CARBOXYLIC ACID	183.053158	0.55128	negative	enammol	pluskal_enammol_5002_N12_id
AQUQLOWJSBFHBD-UHFFFAOYSA-N	AQUQLOWJSBFHBD	Cn1nc(C(F)(F)F)cc1C(=O)O	Cn1nc(C(F)(F)F)cc1C(=O)O	128694-63-3	128694-63-3;1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid;2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid;2-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid;1h-pyrazole-5-carboxylic acid, 1-methyl-3-(trifluoromethyl)-;MFCD02090853;1-Methyl-3-trifluoromethyl-1H-pyrazole-5-carboxylic acid;2-METHYL-5-TRIFLUOROMETHYL-2H-PYRAZOLE-3-CARBOXYLICACID;Acidumfoscolicum;TimTec1_003188;SCHEMBL17920;MLS000850704;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;CHEMBL1709018;DTXSID20345708;HMS1543A20;HMS2806B13;AMY33015;BCP21958;GEO-04062;STK315878;AKOS000304107;CS-W007107;FS-1389;SMR000456721;SY063338;BB 0260355;EU-0083300;FT-0656281;EN300-83484;A805858;F0918-5579;Z275169884;1-Methyl-3-(trifluoromethy)-2H-pyrazole-5-caboxylic Acid;1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylicacid;1-methyl-3-(trifluoromethyl)-2h-pyrazole-5-carboxylic acid;Pyrazole-5-carboxylic acid, 3-trifluorromethyl-1-methyl-;1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid #;2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid, AldrichCPR	194.030312	1.02768	negative	enammol	pluskal_enammol_5002_N12_id
ZNFUQFWYXQKVPH-UHFFFAOYSA-N	ZNFUQFWYXQKVPH	Cc1cc(C(=O)O)nc2c(C(C)C)cnn12	Cc1cc(C(=O)O)nc2c(C(C)C)cnn12	1523092-38-7	1523092-38-7;7-methyl-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;7-Methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;EN300-2008034	219.100777	1.48098	positive	enammol	pluskal_enammol_5002_N12_id
FUGDCKXBUZFEON-UHFFFAOYSA-N	FUGDCKXBUZFEON	O=C(O)Cc1c(F)cccc1F	O=C(O)Cc1c(F)cccc1F	2,6-Difluorophenylacetic acid	"2,6-Difluorophenylacetic acid;85068-28-6;2-(2,6-difluorophenyl)acetic acid;Benzeneacetic acid, 2,6-difluoro-;EINECS 285-289-3;MFCD00010001;2,6-Difluoro-benzene acetic acid;(2,6-Difluorophenyl)acetic acid;2,6-Difluorophenylaceticacid;SCHEMBL503912;2,6-difluorophenyl acetic acid;2,6-Difluoro Phenylacetic Acid;BDBM16428;DTXSID10234132;2,6-Difluorophenylacetic acid, 97%;AKOS005218001;AM61661;CS-W017625;PS-8676;AC-26167;SY021812;D4322;FT-0610658;EN300-100653;J-507480;Q63392937;Z362118786;""2-(2,6-difluorophenyl)acetic acid;2,6-Difluorophenylacetic acid"";InChI=1/C8H6F2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12"	172.033586	1.53719	missing	enammol	pluskal_enammol_5002_N12_id
OQQPUWXAPYXYNQ-UHFFFAOYSA-N	OQQPUWXAPYXYNQ	CC(C)C(C)(NC(=O)c1cnccc1)C(=O)O	CC(C)C(C)(NC(=O)c1cnccc1)C(=O)O	AKOS033458432	AKOS033458432;Z1603631281;2,3-dimethyl-2-[(pyridin-3-yl)formamido]butanoic acid	236.116092	1.2559900000000002	both	enammol	pluskal_enammol_5002_N13_id
QAMPBVPSOZEYTC-UHFFFAOYSA-N	QAMPBVPSOZEYTC	CN1N=C(C(=O)O)CCC1=O	CN1N=C(C(=O)O)CCC1=O	33548-32-2	33548-32-2;1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;1-Methyl-6-oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid;1-METHYL-6-OXO-1,4,5,6-TETRAHYDROPYRIDAZINE-3-CARBOXYLICACID;SCHEMBL2285778;1-methyl-6-oxo-1,4,5-trihydropyridazine-3-carboxylic acid;DTXSID50406098;QAMPBVPSOZEYTC-UHFFFAOYSA-N;MFCD06496437;AKOS000119195;LS-07387;CS-0139067;FT-0677944;EN300-15377;J-504980;F8880-5127;Z137399464;1-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylic acid	156.053492	-0.3208000000000002	missing	enammol	pluskal_enammol_5002_N13_id
UXSQXUSJGPVOKT-UHFFFAOYSA-N	UXSQXUSJGPVOKT	O=C(O)Cc1c(F)c(F)ccc1	O=C(O)Cc1c(F)c(F)ccc1	2,3-Difluorophenylacetic acid	"2,3-Difluorophenylacetic acid;145689-41-4;2-(2,3-difluorophenyl)acetic acid;Benzeneacetic acid, 2,3-difluoro-;MFCD00040968;(2,3-difluorophenyl)acetic acid;2,3-DIFLUOROBENZENEACETIC ACID;SCHEMBL723768;DTXSID20334455;(2,3-difluoro-phenyl)acetic acid;(2,3-difluorophenyl)-acetic acid;BCP27245;2,3-Difluorophenylacetic acid, 97%;AKOS005145831;AC-1066;CS-W002195;PS-8680;BP-12749;SY005482;AM20060800;D3889;FT-0609622;FT-0609623;EN300-100654;J-008137;Z445167096;""2-(2,3-difluorophenyl)acetic acid;2,3-DIFLUOROPHENYLACETIC ACID"""	172.033586	1.53719	missing	enammol	pluskal_enammol_5002_N13_id
RSCLTSJQAQBNCE-UHFFFAOYSA-N	RSCLTSJQAQBNCE	NC(CC(=O)O)c1ccccc1F	NC(CC(=O)O)c1ccccc1F	3-amino-3-(2-fluorophenyl)propanoic Acid	3-amino-3-(2-fluorophenyl)propanoic Acid;117391-49-8;3-Amino-3-(2-fluoro-phenyl)-propionic acid;Benzenepropanoic acid, beta-amino-2-fluoro-;MFCD00193241;3-Amino-3-(2-fluoro-phenyl)propionic acid;3-azanyl-3-(2-fluorophenyl)propanoic acid;h-d-b-phe(2-f)-oh;Oprea1_145957;H-BETA-PHE(2-F)-OH;SCHEMBL2457680;Beta-3-(2-fluorophenyl)alanine;BCP11584;STK138849;AKOS000192187;AKOS016045548;AB04657;AB17720;AB17783;3-amino-3-(2-fluorophenyl)propanoicAcid;3-Amino3-(2-fluorophenyl)propanoic acid;AC-23655;SY014543;BB 0249696;CS-0156699;FT-0677477;FT-0772373;FT-0773859;3R-Amino-3-(2-fluoro-phenyl)-propionic acid;EN300-31480;6R-0642;A809236;A809237;J-511562;3S-AMINO-3-(2-FLUORO-PHENYL)-PROPIONIC ACID;3-amino-3-(2-fluoro-phenyl)-propionic acid, AldrichCPR	183.069557	1.24549	missing	enammol	pluskal_enammol_5002_N13_id
VAKOSNKAXYJZRG-UHFFFAOYSA-N	VAKOSNKAXYJZRG	Cn1ncc(C(=O)O)c1C(F)(F)F	Cn1ncc(C(=O)O)c1C(F)(F)F	1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;119083-00-0;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1-methyl-5-(trifluoromethyl)-;MFCD04110182;Maybridge4_000816;VAKOSNKAXYJZRG-UHFFFAOYSA-N;1-Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;SCHEMBL1196081;DTXSID10384560;HMS1523F02;AMY12075;STL411793;AKOS009227602;SB13873;IDI1_031398;AC-27614;DS-14837;SY067739;CS-0061728;FT-0608071;M2753;EN300-40975;W17346;J-504964;Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;Z359317812;1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	194.030312	1.02768	negative	enammol	pluskal_enammol_5002_N13_id
PUCNMHASSRPEKB-UHFFFAOYSA-N	PUCNMHASSRPEKB	CC1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1	CC1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1	AKOS001146957	AKOS001146957;AKOS017274554;Z90313915;6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid	265.167794	2.3483	both	enammol	pluskal_enammol_5002_N13_id
KDXROTVXLGAFGW-UHFFFAOYSA-N	KDXROTVXLGAFGW	O=C(O)C1(C(=O)Nc2ccccc2)CC1	O=C(O)C1(C(=O)Nc2ccccc2)CC1	145591-80-6	145591-80-6;1-(Phenylcarbamoyl)cyclopropanecarboxylic acid;1-(phenylcarbamoyl)cyclopropane-1-carboxylic acid;Cyclopropanecarboxylic acid, 1-[(phenylamino)carbonyl]-;SCHEMBL106428;SCHEMBL11292005;KDXROTVXLGAFGW-UHFFFAOYSA-N;CS-M2316;VFA59180;MFCD16669493;AKOS011376246;CS-14708;1-(Phenylcarbamoyl)cyclopropanecarboxylicacid;1-phenylcarbamoyl-cyclopropanecarboxylic acid;EN300-136141;W18089;A899263;Cyclopropanecarboxylic acid,1-[(phenylaMino)carbonyl]-;Z951182552	205.073893	1.1092899999999997	both	enammol	pluskal_enammol_5002_N13_id
KKNZEDKUTOBTGU-UHFFFAOYSA-N	KKNZEDKUTOBTGU	Cc1nc2ccnn2c(C)c1CCC(=O)O	Cc1nc2ccnn2c(C)c1CCC(=O)O	3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid	3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid;832135-73-6;3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid;STK309189;AKOS003744431;BB 0219356;EN300-45427;F2163-0166;Z540242696;3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoicacid	219.100777	0.985	both	enammol	pluskal_enammol_5002_N13_id
BYJATVZZRGMSPH-UHFFFAOYSA-N	BYJATVZZRGMSPH	Cc1c(C(=O)O)c(-c2cc(Cl)ccc2)no1	Cc1c(C(=O)O)c(-c2cc(Cl)ccc2)no1	92545-95-4	92545-95-4;3-(3-Chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid;3-(3-CHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLIC ACID;4-Isoxazolecarboxylic acid, 3-(3-chlorophenyl)-5-methyl-;SCHEMBL1931107;DTXSID60640542;BYJATVZZRGMSPH-UHFFFAOYSA-N;MFCD07376075;AKOS013475920;AS-38316;CS-0238377;EN300-194253;3-(3-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid;Z1201049381;3-(3-chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid;3-(3-CHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLICACID	237.019271	2.51218	negative	enammol	pluskal_enammol_5002_N14_id
YMYLQHUIUIEECR-UHFFFAOYSA-N	YMYLQHUIUIEECR	Cn1cc(C(O)C(=O)O)cn1	Cn1cc(C(O)C(=O)O)cn1	2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)acetic acid	"2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)acetic acid;1250900-54-9;2-hydroxy-2-(1-methylpyrazol-4-yl)acetic acid;SCHEMBL17630538;MFCD14602019;AKOS010486951;SY314792;CS-0300679;hydroxy(1-methyl-1H-pyrazol-4-yl)acetic acid;EN300-109957;2-Hydroxy-2-(1-methyl-4-pyrazolyl)acetic Acid;2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)aceticacid;Z788000828;2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)acetic acid hydrochloride;1803610-66-3;""2-hydroxy-2-(1-methylpyrazol-4-yl)acetic acid;hydrochloride"";EN300-198540;2-hydroxy-2-(1-methyl-1H-pyrazol-4-yl)aceticacidhydrochloride"	156.053492	-0.51661	both	enammol	pluskal_enammol_5002_N14_id
CXVDZTINHSQBKZ-LYFYHCNISA-N	CXVDZTINHSQBKZ	O=C(O)C1OCC2COCCC21	O=C(O)[C@@H]1OC[C@@H]2COCC[C@@H]21	2138410-19-0	2138410-19-0;rac-(1R,3aS,7aS)-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid;(1R,3As,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid;AKOS034821270;EN300-746830	172.073559	0.1224999999999998	missing	enammol	pluskal_enammol_5002_N14_id
PMMZWYVFJMPBLQ-UHFFFAOYSA-N	PMMZWYVFJMPBLQ	CN1CC(C(=O)O)C(c2ccccc2)C1	CN1CC(C(=O)O)C(c2ccccc2)C1	1-methyl-4-phenylpyrrolidine-3-carboxylic acid	"1-methyl-4-phenylpyrrolidine-3-carboxylic acid;1367951-53-8;SCHEMBL13525552;AKOS022693012;1-methyl-4-phenylpyrrolidine-3-carboxylicacid;EN300-220046;F1911-3980;1-methyl-4-phenylpyrrolidine-3-carboxylic acid hydrochloride;1909336-70-4;AKOS027196678;EN300-248876;Z2238720470;1-methyl-4-phenylpyrrolidine-3-carboxylicacidhydrochloride;""1-methyl-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride"""	205.110279	1.36169	positive	enammol	pluskal_enammol_5002_N14_id
APAZXWQWMVTBBZ-UHFFFAOYSA-N	APAZXWQWMVTBBZ	CC(N)(C(=O)O)c1cc(F)ccc1	CC(N)(C(=O)O)c1cc(F)ccc1	2-amino-2-(3-fluorophenyl)propanoic acid	2-amino-2-(3-fluorophenyl)propanoic acid;328-81-4;DTXSID901261244;MFCD09949408;AKOS000197904;AKOS016053207;2-amino-2-(3-fluorophenyl)propanoicacid;AS-44051;CS-0309057;EN300-154289;alpha-Amino-3-fluoro-alpha-methylbenzeneacetic acid;Z317024954	183.069557	1.0294900000000005	positive	enammol	pluskal_enammol_5002_N14_id
ALMZCCVRQHVXAX-UHFFFAOYSA-N	ALMZCCVRQHVXAX	O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1	O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1	AKOS001148673	AKOS001148673;Z106938862;2-(cyclohexylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid	266.163043	1.9662	both	enammol	pluskal_enammol_5002_N14_id
ILOIDZAGOYWRCM-UHFFFAOYSA-N	ILOIDZAGOYWRCM	Cn1ncc2c1c(C(=O)O)c(F)cc2	Cn1ncc2c1c(C(=O)O)c(F)cc2	6-fluoro-1-methyl-1H-indazole-7-carboxylic acid	6-fluoro-1-methyl-1H-indazole-7-carboxylic acid;1537363-52-2;6-fluoro-1-methylindazole-7-carboxylic acid;AKOS023100521;6-fluoro-1-methyl-1H-indazole-7-carboxylicacid;EN300-1266433;Z1813132484	194.049156	0.92747	both	enammol	pluskal_enammol_5002_N14_id
PZHCFDOFCRKALA-UHFFFAOYSA-N	PZHCFDOFCRKALA	CC(C)Cc1nnc2c(C(=O)O)cccn12	CC(C)Cc1nnc2c(C(=O)O)cccn12	1215938-81-0	1215938-81-0;3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid;3-Isobutyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid;AKOS022283528;EN300-1693113;Z2049730001;3-Isobutyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylicacid	219.100777	1.3023699999999998	positive	enammol	pluskal_enammol_5002_N14_id
IDTPIPIHPOKUEJ-UHFFFAOYSA-N	IDTPIPIHPOKUEJ	O=C(O)CC1CC2OCCC2O1	O=C(O)CC1CC2OCCC2O1	2344678-33-5	2344678-33-5;2-(2,3,3a,5,6,6a-Hexahydrofuro[3,2-b]furan-5-yl)acetic acid;2-{hexahydrofuro[3,2-b]furan-2-yl}acetic acid;EN300-7355519	172.073559	0.4075000000000002	missing	enammol	pluskal_enammol_5002_N15_id
CRUUILCJGJTPML-UHFFFAOYSA-N	CRUUILCJGJTPML	CCn1[nH]c(C(=O)O)cc1=O	CCn1[nH]c(C(=O)O)cc1=O	1-ethyl-5-hydroxy-1H-pyrazole-3-carboxylic acid	1-ethyl-5-hydroxy-1H-pyrazole-3-carboxylic acid;1783265-38-2;SCHEMBL16742700;VXMHEQPAYUHOER-UHFFFAOYSA-N;1-ethyl-5-hydroxy-1H-pyrazole-3-carboxylicacid	156.053492	0.7396799999999999	both	enammol	pluskal_enammol_5002_N15_id
VKGNZWBREYZBKG-UHFFFAOYSA-N	VKGNZWBREYZBKG	Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1	Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1	2940-23-0	2940-23-0;2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxylic Acid;2-(4-Chlorophenyl)-5-methyloxazole-4-carboxylic acid;4-Oxazolecarboxylic acid, 2-(4-chlorophenyl)-5-methyl-;SCHEMBL9832492;DTXSID50406972;MFCD06660820;AKOS000122769;SY147924;TS-03331;CS-0225817;EN300-12501;2-(4-Chlorophenyl)-5-methyloxazole-4-carboxylicacid;4-Oxazolecarboxylicacid,2-(4-chlorophenyl)-5-methyl-;Z119990534	237.019271	2.5121800000000007	positive	enammol	pluskal_enammol_5002_N15_id
KRNXOJQIIODTAI-UHFFFAOYSA-N	KRNXOJQIIODTAI	Cc1ccc(C)n1-c1c(C(=O)O)cnn1C	Cc1ccc(C)n1-c1c(C(=O)O)cnn1C	5-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole-4-carboxylic acid	5-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole-4-carboxylic acid;1017666-40-8;5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid;AKOS000196346;CS-0250609;EN300-51547;Z295884080;5-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole-4-carboxylicacid	219.100777	1.1717	positive	enammol	pluskal_enammol_5002_N15_id
YGRVQVUSRRAOGS-UHFFFAOYSA-N	YGRVQVUSRRAOGS	O=C(O)C1CCCN(C(=O)C2CC23CCOCC3)C1	O=C(O)C1CCCN(C(=O)C2CC23CCOCC3)C1	AKOS033457407	AKOS033457407;Z1603198879;1-{6-oxaspiro[2.5]octane-1-carbonyl}piperidine-3-carboxylic acid	267.147058	1.1262999999999996	both	enammol	pluskal_enammol_5002_N15_id
DOEIPZUTRVMWAB-UHFFFAOYSA-N	DOEIPZUTRVMWAB	O=C(O)c1ccc(CN2CCCC2)cc1	O=C(O)c1ccc(CN2CCCC2)cc1	4-(pyrrolidin-1-ylmethyl)benzoic Acid	4-(pyrrolidin-1-ylmethyl)benzoic Acid;159691-25-5;4-Pyrrolidin-1-ylmethyl-benzoic acid;4-(PYRROLIDIN-1-YLMETHYL)BENZOICACID;4-((pyrrolidin-1-yl)methyl)benzoic acid;Benzoic acid, 4-(1-pyrrolidinylmethyl)-;4-[(pyrrolidin-1-yl)methyl]benzoic acid;SCHEMBL2787677;CHEMBL3593491;DTXSID10360248;DOEIPZUTRVMWAB-UHFFFAOYSA-N;MFCD05240081;4-(1-pyrrolidinylmethyl)-benzoic acid;AKOS000100780;4-(pyrrolidin-1-ium-1-ylmethyl)benzoate;AM803277;BAS 08909135;BS-41645;CS-0035949;FT-0677316;EN300-15212;A883287;SR-01000367347;SR-01000367347-1;BRD-K74533708-001-01-9;Z57725365;F1967-2068	205.110279	1.87118	positive	enammol	pluskal_enammol_5002_N15_id
MZEJUCPSOXTCSZ-UHFFFAOYSA-N	MZEJUCPSOXTCSZ	Cn1nc(C(=O)O)c2c1ccc(F)c2	Cn1nc(C(=O)O)c2c1ccc(F)c2	5-Fluoro-1-methyl-1H-indazole-3-carboxylic acid	5-Fluoro-1-methyl-1H-indazole-3-carboxylic acid;886368-88-3;5-FLUORO-1-METHYLINDAZOLE-3-CARBOXYLIC ACID;5-Fluoro-1-methyl-1H-indazole-3-carboxylicacid;SCHEMBL15025470;DTXSID90672033;MFCD06739130;AKOS006295385;AB28666;CS-0236743;FT-0649750;N10461;EN300-1725142;A861664;Z1198169925	194.049156	0.9274700000000002	positive	enammol	pluskal_enammol_5002_N15_id
IZYUJJJMQDWOSS-UHFFFAOYSA-N	IZYUJJJMQDWOSS	CC(N)(C(=O)O)c1ccccc1F	CC(N)(C(=O)O)c1ccccc1F	2-amino-2-(2-fluorophenyl)propanoic Acid	2-amino-2-(2-fluorophenyl)propanoic Acid;320-58-1;6311-70-2;(RS)-2-amino-2-(2-fluoro-phenyl)-propionic acid;SCHEMBL714233;DTXSID90394324;IZYUJJJMQDWOSS-UHFFFAOYSA-N;NSC43247;NSC-43247;AKOS000197230;AKOS022475058;2-amino-2-(2-fluorophenyl)propanoicAcid;EN300-154139;Z317024932	183.069557	1.02949	positive	enammol	pluskal_enammol_5002_N15_id
RRNJAOWNKAECIX-UHFFFAOYSA-N	RRNJAOWNKAECIX	CC1(C)CC(C(=O)O)C(C)(C)O1	CC1(C)CC(C(=O)O)C(C)(C)O1	2,2,5,5-tetramethyloxolane-3-carboxylic acid	2,2,5,5-tetramethyloxolane-3-carboxylic acid;1536314-14-3;AKOS018488120;2,2,5,5-tetramethyloxolane-3-carboxylicacid;EN300-314462;Z1359439847	172.109944	1.6647	missing	enammol	pluskal_enammol_5002_N16_id
PWDGGEJDPBDIAY-UHFFFAOYSA-N	PWDGGEJDPBDIAY	O=C(O)Cc1csc(-c2ccccc2F)n1	O=C(O)Cc1csc(-c2ccccc2F)n1	879070-41-4	879070-41-4;[2-(2-Fluoro-phenyl)-thiazol-4-yl]-acetic acid;[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetic acid;2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetic acid;MFCD06857876;2-(2-(2-Fluorophenyl)thiazol-4-yl)acetic acid;STL480814;AKOS000301655;NS-03223;CS-0204982;EN300-93157;2-(2-(2-Fluorophenyl)thiazol-4-yl)aceticacid;4-Thiazoleacetic acid,2-(2-fluorophenyl)> 95 %	237.025978	2.14157	positive	enammol	pluskal_enammol_5002_N16_id
GAPSRKHBYRYNLL-UHFFFAOYSA-N	GAPSRKHBYRYNLL	O=C(O)C1CCCN1C(=O)Nc1cc(Cl)ccc1	O=C(O)C1CCCN1C(=O)Nc1cc(Cl)ccc1	SCHEMBL5097404	SCHEMBL5097404;HMS3449D14;AKOS000132428;AKOS016606177;CCG-148323;SR-01000333367;SR-01000333367-1;Z239134354;1-[(3-chlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid	268.06147	2.04029	both	enammol	pluskal_enammol_5002_N16_id
CETFDGHUCMLXAT-UHFFFAOYSA-N	CETFDGHUCMLXAT	O=C(O)C1COc2c(cccc2O)C1	O=C(O)C1COc2c(cccc2O)C1	8-Hydroxychroman-3-carboxylic acid	8-Hydroxychroman-3-carboxylic acid;8-hydroxychromane-3-carboxylic acid;108088-20-6;8-hydroxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;8-Hydroxychroman-3-carboxylicacid;DTXSID801207243;AKOS005217303;CS-0259705;EN300-73961;Z228588504;3,4-Dihydro-8-hydroxy-2H-1-benzopyran-3-carboxylic acid	194.057909	0.04837	negative	enammol	pluskal_enammol_5002_N16_id
YKICIQDNYQQBBL-UHFFFAOYSA-N	YKICIQDNYQQBBL	O=C(O)C1(C(=O)N2CCCC2)CC1	O=C(O)C1(C(=O)N2CCCC2)CC1	1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid	1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid;1229623-58-8;AKOS011376060;EN300-152927;1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylicacid;Z951182544	183.089543	0.4735999999999998	positive	enammol	pluskal_enammol_5002_N16_id
ZPEJYWXWFCHLRH-UHFFFAOYSA-N	ZPEJYWXWFCHLRH	O=C(O)Cc1ccccc1N1CCCC1	O=C(O)Cc1ccccc1N1CCCC1	2-[2-(pyrrolidin-1-yl)phenyl]acetic acid	"2-[2-(pyrrolidin-1-yl)phenyl]acetic acid;136916-22-8;2-(2-(Pyrrolidin-1-yl)phenyl)acetic acid;SCHEMBL8683997;(2-pyrrolidinophenyl)acetic acid;ZPEJYWXWFCHLRH-UHFFFAOYSA-N;2-(1-pyrrolidinyl)phenylacetic acid;AKOS004118124;2-[2-(pyrrolidin-1-yl)phenyl]aceticacid;2-[2-(1-Pyrrolidinyl)phenyl]acetic acid;CS-0345745;EN300-1595741;2-[2-(pyrrolidin-1-yl)phenyl]acetic acid hydrochloride;2172496-29-4;2-[2-(Pyrrolidin-1-yl)phenyl]-acetic acid hydrochloride;""2-(2-pyrrolidin-1-ylphenyl)acetic acid;hydrochloride"";EN300-1659504"	205.110279	1.47858	positive	enammol	pluskal_enammol_5002_N16_id
BZDCRCJAJGIUJJ-UHFFFAOYSA-N	BZDCRCJAJGIUJJ	O=C(O)CC1CC2CCC1O2	O=C(O)CC1CC2CCC1O2	2-{7-oxabicyclo[2.2.1]heptan-2-yl}acetic acid	2-{7-oxabicyclo[2.2.1]heptan-2-yl}acetic acid;1369249-30-8;2-(7-oxabicyclo[2.2.1]heptan-2-yl)acetic acid;AKOS022715734;EN300-250505;2-{7-oxabicyclo[2.2.1]heptan-2-yl}aceticacid;Z2284432456	156.078644	1.0286	missing	enammol	pluskal_enammol_5002_N16_id
FZTBEHSMFGKXNA-UHFFFAOYSA-N	FZTBEHSMFGKXNA	Cc1cc(C(=O)O)c2cnn(C(C)C)c2n1	Cc1cc(C(=O)O)c2cnn(C(C)C)c2n1	1-Isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	1-Isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;883544-72-7;6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid;SCHEMBL14740483;FZTBEHSMFGKXNA-UHFFFAOYSA-N;MFCD06805329;STL414500;AKOS000199269;CS-0242340;EN300-24769;F31339;AB00753689-01;A862225;J-504827;F8888-5613;Z203037854;6-methyl-1-(1-methylethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	219.100777	1.48098	both	enammol	pluskal_enammol_5002_N16_id
WBBXROBGMOSNAC-UHFFFAOYSA-N	WBBXROBGMOSNAC	CC(C(=O)O)N1CCc2ccccc2C1	CC(C(=O)O)N1CCc2ccccc2C1	938350-35-7	"938350-35-7;2-(3,4-Dihydroisoquinolin-2(1H)-yl)propanoic acid;2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid;2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid;SCHEMBL3476351;STL198223;AKOS005068363;LS-10623;CS-0276679;EN300-304872;2-(3,4-Dihydroisoquinolin-2(1H)-yl)propanoicacid;2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid hydrochloride;1265964-21-3;""2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid;hydrochloride"";AKOS005063223;BB 0243027;EN300-72260;Z1184858184;2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoicacidhydrochloride;""2-(3,4-Dihydro-1H-isoquinolin-2-yl)-propionic  acid; hydrochloride"""	205.110279	1.40838	positive	enammol	pluskal_enammol_5002_N17_id
XYIAPLYZWWLUBC-UHFFFAOYSA-N	XYIAPLYZWWLUBC	Cc1nc(C(=O)O)c(-c2ccc(F)cc2)s1	Cc1nc(C(=O)O)c(-c2ccc(F)cc2)s1	433283-22-8	433283-22-8;5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid;5-(4-FLUOROPHENYL)-2-METHYLTHIAZOLE-4-CARBOXYLIC ACID;5-(4-fluoro-phenyl)-2-methyl-thiazole-4-carboxylic acid;MFCD09907872;rac-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid;SCHEMBL270942;DTXSID60624786;XYIAPLYZWWLUBC-UHFFFAOYSA-N;BBL031625;STL314875;AKOS005211641;CS-0214676;EN300-186599;5-(4-fluorophenyl)-2-methylthiazol-4-carboxylic acid;2-methyl-5-(4-fluorophenyl)-thiazole-4-carboxylic acid;2methyl-5-(4-fluorophenyl)-thiazole-4-carboxylic acid;5-(4-fluoro-phenyl)-2-methyl-thiazole-4carboxylic acid;5-(4-fluoro-phenyl)-2-methyl-thiazole4-carboxylic acid;5-(4-fluoro-phenyl)2-methyl-thiazol-4-carboxylic acid;Z1824565932;5-(4-FLUOROPHENYL)-2-METHYLTHIAZOLE-4-CARBOXYLICACID	237.025978	2.466380000000001	positive	enammol	pluskal_enammol_5002_N17_id
WHZKEOPGRICZML-BYRXKDITSA-N	WHZKEOPGRICZML	O=C(O)CC1CC2COCC21	O=C(O)CC1C[C@H]2COC[C@@H]12	rac-2-[(1R,5S)-3-oxabicyclo[3.2.0]heptan-6-yl]acetic acid	rac-2-[(1R,5S)-3-oxabicyclo[3.2.0]heptan-6-yl]acetic acid;2228054-91-7	156.078644	0.7436	missing	enammol	pluskal_enammol_5002_N17_id
NHKXIOWGLNGOSB-UHFFFAOYSA-N	NHKXIOWGLNGOSB	CCC(C(=O)O)c1c(C)onc1C	CCC(C(=O)O)c1c(C)onc1C	2-(dimethyl-1,2-oxazol-4-yl)butanoic acid	2-(dimethyl-1,2-oxazol-4-yl)butanoic acid;1240528-03-3;2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid;AKOS008153805;2-(3,5-Dimethylisoxazol-4-yl)butanoicacid;2-(3,5-Dimethylisoxazol-4-yl)butanoic acid;CS-0253226;EN300-62852;Z985590208	183.089543	1.70551	both	enammol	pluskal_enammol_5002_N17_id
NHPDQPACTIHEGT-UHFFFAOYSA-N	NHPDQPACTIHEGT	CCC(C)n1ncc2cc(C(=O)O)cnc21	CCC(C)n1ncc2cc(C(=O)O)cnc21	1-(butan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid	1-(butan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;926230-62-8;1-butan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid;BMB23062;AKOS000132298;CS-0252763;EN300-61493;Z240124190;1-(butan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	219.100777	1.61737	both	enammol	pluskal_enammol_5002_N17_id
UUKWLQYPMXNGCA-UHFFFAOYSA-N	UUKWLQYPMXNGCA	Cc1c(C(=O)NC2(C(=O)O)CCCCC2)scn1	Cc1c(C(=O)NC2(C(=O)O)CCCCC2)scn1	AKOS000192592	AKOS000192592;Z299633140;1-(4-methyl-1,3-thiazole-5-amido)cyclohexane-1-carboxylic acid	268.088163	1.8594	both	enammol	pluskal_enammol_5002_N17_id
SNWATFVBWAQZGP-SFYZADRCSA-N	SNWATFVBWAQZGP	CC(C)C1OCCCC1C(=O)O	CC(C)[C@@H]1OCCC[C@H]1C(=O)O	rac-(2r,3s)-2-(propan-2-yl)oxane-3-carboxylic acid	rac-(2r,3s)-2-(propan-2-yl)oxane-3-carboxylic acid;1909294-01-4;AKOS034810781;EN300-251728;(2S,3R)-2-propan-2-yloxane-3-carboxylic acid;(2S,3R)-2-(propan-2-yl)oxane-3-carboxylic acid;Z2262041787	172.109944	1.5222	missing	enammol	pluskal_enammol_5002_N17_id
PNXYEGILYPEDQA-UHFFFAOYSA-N	PNXYEGILYPEDQA	CC1(C(=O)O)COc2ccccc2O1	CC1(C(=O)O)COc2ccccc2O1	68281-27-6	68281-27-6;2-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;3-methyl-2H-1,4-benzodioxine-3-carboxylic acid;2-methyl-1,4-benzodioxan-2-carboxylic acid;SCHEMBL1986826;PNXYEGILYPEDQA-UHFFFAOYSA-N;AKOS022644555;CS-0312428;EN300-210276;2-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylicacid;Z1262513004;2-Methyl-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylic acid	194.057909	0.3762800000000001	negative	enammol	pluskal_enammol_5002_N17_id
MFDXFGCQIALBKU-UHFFFAOYSA-N	MFDXFGCQIALBKU	CN1CCC(c2ccccc2)CC1C(=O)O	CN1CCC(c2ccccc2)CC1C(=O)O	1-Methyl-4-phenylpiperidine-2-carboxylic acid	"1-Methyl-4-phenylpiperidine-2-carboxylic acid;704861-49-4;1-Methyl-4-phenylpiperidine-2-carboxylicacid;EN300-210193;1-methyl-4-phenylpiperidine-2-carboxylic acid hydrochloride;18714-20-0;""1-methyl-4-phenylpiperidine-2-carboxylic acid;hydrochloride"";EN300-243181;1-methyl-4-phenylpiperidine-2-carboxylicacidhydrochloride"	219.125929	1.89429	positive	enammol	pluskal_enammol_5002_N18_id
IMYOEXOCARGEKJ-UHFFFAOYSA-N	IMYOEXOCARGEKJ	Cc1cc(C(=O)NC2(C(=O)O)CCSC2)c(C)o1	Cc1cc(C(=O)NC2(C(=O)O)CCSC2)c(C)o1	AKOS010952192	AKOS010952192;Z839882508;3-(2,5-dimethylfuran-3-amido)thiolane-3-carboxylic acid	269.072179	1.4224099999999995	both	enammol	pluskal_enammol_5002_N18_id
SGLPKMBIHAOCST-UHFFFAOYSA-N	SGLPKMBIHAOCST	COC1CCC(C)(C(=O)O)CC1	COC1CCC(C)(C(=O)O)CC1	4-methoxy-1-methylcyclohexane-1-carboxylic acid	4-methoxy-1-methylcyclohexane-1-carboxylic acid;150864-93-0;SCHEMBL600836;SCHEMBL600837;AKOS024199195;4-methoxy-1-methylcyclohexane-1-carboxylicacid;EN300-174782	172.109944	1.6663	missing	enammol	pluskal_enammol_5002_N18_id
IHMBHIOGTQMMMF-UHFFFAOYSA-N	IHMBHIOGTQMMMF	O=C(O)Cc1nc(-c2ccccc2F)cs1	O=C(O)Cc1nc(-c2ccccc2F)cs1	2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]acetic Acid	"2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]acetic Acid;898381-13-0;EN300-243923;2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]aceticAcid;sodium 2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]acetate;1864064-08-3;""sodium;2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]acetate"";EN300-243263;sodium2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]acetate"	237.025978	2.14157	positive	enammol	pluskal_enammol_5002_N18_id
JIXAHEDIHBCIBV-UHFFFAOYSA-N	JIXAHEDIHBCIBV	O=C1CC2CCC(C(=O)O)CC2N1	O=C1CC2CCC(C(=O)O)CC2N1	2-oxo-octahydro-1H-indole-6-carboxylic acid	"2-oxo-octahydro-1H-indole-6-carboxylic acid;EN300-736582;2167493-95-8;sodium 2-oxo-octahydro-1H-indole-6-carboxylate;2172018-86-7;Sodium 2-oxooctahydro-1H-indole-6-carboxylate;""sodium;2-oxo-1,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylate"";starbld0030321;AKOS034131249;EN300-1472290;Z3025670177"	183.089543	0.3757999999999999	both	enammol	pluskal_enammol_5002_N18_id
WRFSCBGNEQVRCM-UHFFFAOYSA-N	WRFSCBGNEQVRCM	Cc1c2CCN(CC(=O)O)Cc2ccc1	Cc1c2CCN(CC(=O)O)Cc2ccc1	2-(5-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid	2-(5-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid;1369262-88-3;2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;AKOS022890824;EN300-4658026	205.110279	1.27359	positive	enammol	pluskal_enammol_5002_N18_id
XUXFXVMZIJMUIO-UHFFFAOYSA-N	XUXFXVMZIJMUIO	O=C(O)c1c2OCCCOc2ccc1	O=C(O)c1c2OCCCOc2ccc1	66410-67-1	66410-67-1;3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid;3,4-Dihydro-2H-benzo[b][1,4]dioxepine-6-carboxylic acid;3,4-Dihydro-2H-benzo-1,5-dioxepin-6-carboxylic acid;EINECS 266-350-3;SDCCGMLS-0065901.P001;SCHEMBL1672057;DTXSID10216635;MFCD03783556;AKOS006281421;CS-0243464;FT-0614310;EN300-263959;J-511169;Z1198163140;3,4-DIHYDRO-2H-1,5-BENZODIOXEPINE-6-CARBOXYLICACID;3,4-Dihydro-2H-benzo[b][1,4]dioxepine-6-carboxylicacid;3,4-Dihydro-2H-1,5-benzodioxepine-6-carboxylic acid, AldrichCPR	194.057909	0.56657	positive	enammol	pluskal_enammol_5002_N18_id
POZHNRPZWVLIML-DSYKOEDSSA-N	POZHNRPZWVLIML	O=C(O)C1CCC2CC1CO2	O=C(O)[C@@H]1CC[C@H]2C[C@@H]1CO2	2307784-70-7	2307784-70-7;(1S,2R,5S)-6-Oxabicyclo[3.2.1]octane-2-carboxylic acid;EN300-1273102;rac-(1R,2S,5R)-6-oxabicyclo[3.2.1]octane-2-carboxylic acid	156.078644	0.8860999999999999	missing	enammol	pluskal_enammol_5002_N18_id
IKOPYKJXRKDTJV-UHFFFAOYSA-N	IKOPYKJXRKDTJV	CC(C)c1nn(C)c(CC(=O)O)n1	CC(C)c1nn(C)c(CC(=O)O)n1	1341160-14-2	1341160-14-2;2-(3-isopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid;2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid;AKOS012013229;EN300-378661;2-(3-isopropyl-1-methyl-1H-1,2,4-triazol-5-yl)aceticacid;2-[1-methyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid	183.100777	0.45618	positive	enammol	pluskal_enammol_5002_N19_id
UQUWZDWOUCGBFS-RQJHMYQMSA-N	UQUWZDWOUCGBFS	C=CC1OCCCC1C(=O)O	C=C[C@@H]1OCCC[C@H]1C(=O)O	(2S,3R)-2-Ethenyloxane-3-carboxylic acid	(2S,3R)-2-Ethenyloxane-3-carboxylic acid;1663470-79-8;EN300-257675;rac-(2R,3S)-2-ethenyloxane-3-carboxylic acid;(2S,3R)-2-Vinyltetrahydro-2H-pyran-3-carboxylic acid;2307781-40-2	156.078644	1.0522	missing	enammol	pluskal_enammol_5002_N19_id
KMHHJXMKVVRSHP-UHFFFAOYSA-N	KMHHJXMKVVRSHP	CCC(C(=O)O)C1CCOCC1	CCC(C(=O)O)C1CCOCC1	2-(oxan-4-yl)butanoic acid	2-(oxan-4-yl)butanoic acid;1195340-63-6;2-(oxan-4-yl)butanoicacid;SCHEMBL909493;AKOS017531101;2-(Tetrahydropyran-4-yl)-butyric acid;2-(Tetrahydro-pyran-4-yl)-butyric acid;EN300-783187;A1-09994	172.109944	1.5238	missing	enammol	pluskal_enammol_5002_N19_id
KIIHNAFDWWCCQJ-UHFFFAOYSA-N	KIIHNAFDWWCCQJ	Cc1c(C(=O)O)nnn1-c1cc(Cl)ccc1	Cc1c(C(=O)O)nnn1-c1cc(Cl)ccc1	1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid	1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;88958-14-9;1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid;SCHEMBL20604227;DTXSID90356942;MFCD02168480;STK662685;AKOS002677009;BB 0242688;CS-0250662;EN300-51794;Z381397856;1-(3-Chloro-phenyl)-5-methyl-1H-[1,2,3]triazo le-4-carboxylic acid	237.030504	1.62789	positive	enammol	pluskal_enammol_5002_N19_id
CGPHGPCHVUSFFA-NSHDSACASA-N	CGPHGPCHVUSFFA	Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1	Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1	Tos-Pro-OH	Tos-Pro-OH;51077-01-1;Tosyl-L-proline;N-Tosyl-l-proline;1-Tosyl-L-Proline;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid;1-[(4-Methylphenyl)sulfonyl]proline;N-tosyl-proline;1-[(4-Methylphenyl)sulfonyl]proline #;n-tosyl-(s)-proline;Tos-Pro-OH, 97%;SCHEMBL696506;p-methylphenylsulfonyl-L-proline;(S)-N-p-toluenesulfonyl proline;N-p-methylphenylsulfonyl-L-proline;N-(Toluene-4-sulfonyl)-L-proline;AKOS025289384;HY-W142071;(S)-1-tosylpyrrolidine-2-carboxylic acid;AS-46918;CS-0201855;EN300-87504;F10908;Z115599956	269.072179	1.0699999999999998	both	enammol	pluskal_enammol_5002_N19_id
XPQVOJPPGWAQKB-UHFFFAOYSA-N	XPQVOJPPGWAQKB	O=C(O)c1c(-c2ccccc2)snn1	O=C(O)c1c(-c2ccccc2)snn1	5-phenyl-1,2,3-thiadiazole-4-carboxylic acid	5-phenyl-1,2,3-thiadiazole-4-carboxylic acid;58792-15-7;5-phenylthiadiazole-4-carboxylic acid;1,2,3-Thiadiazole-4-carboxylicacid, 5-phenyl-;5-phenyl-[1,2,3]thiadiazole-4-carboxylic acid;NSC19789;SCHEMBL2213807;DTXSID40974317;NSC-19789;CS-0257488;EN300-6733057;Z1269149983	206.014998	1.46857	missing	enammol	pluskal_enammol_5002_N19_id
SLSUBOSBTBJRCO-VXNVDRBHSA-N	SLSUBOSBTBJRCO	O=C(O)C1CC(O)c2ccccc2O1	O=C(O)[C@H]1C[C@@H](O)c2ccccc2O1	1932570-75-6	1932570-75-6;AKOS034810152;(2R,4R)-4-Hydroxychromane-2-carboxylic acid;EN300-246356;Z2235810223;(2R,4R)-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxylic acid;(2R,4R)-4-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;rac-(2R,4R)-4-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;2109277-32-7	194.057909	0.4385799999999999	negative	enammol	pluskal_enammol_5002_N19_id
UIXWGRXBYZGOQK-UHFFFAOYSA-N	UIXWGRXBYZGOQK	O=C(O)c1cccc(CN2CCCCC2)c1	O=C(O)c1cccc(CN2CCCCC2)c1	3-(piperidin-1-ylmethyl)benzoic acid	"3-(piperidin-1-ylmethyl)benzoic acid;158861-24-6;3-[(piperidin-1-yl)methyl]benzoic acid;3-(1-Piperidinylmethyl)-benzoic acid;3-((Piperidin-1-yl)methyl)benzoic acid;3-(1-piperidinylmethyl)benzoic acid;Benzoic acid, 3-(1-piperidinylmethyl)-;NSC19496;NSC-19496;3-(Piperidin-1-ylmethyl)benzoicacid;NCGC00013259;NCIStruc1_000499;NCIStruc2_000339;3-piperidinomethylbenzoic acid;SCHEMBL8341206;CHEMBL1496013;DTXSID00328312;UIXWGRXBYZGOQK-UHFFFAOYSA-N;3-Piperidin-1-ylmethylbenzoic acid;NCI19496;CCG-38126;MFCD05841589;AKOS000104846;NCGC00013259-02;NCGC00096378-01;NCI60_001629;TS-03142;CS-0433910;EN300-251491;3-[(piperidin-1-yl)methyl]benzoic acid hydrochloride;7596-82-9;""3-(piperidin-1-ylmethyl)benzoic acid;hydrochloride"";CHEMBL1976177;DTXSID00640208;MFCD09064953;AKOS015995730;MS-22373;CS-0242723;3-(Piperidinomethyl)benzoic acid hydrochloride;EN300-254270;3-[(piperidin-1-yl)methyl]benzoicacidhydrochloride;Z2306626585;3-(piperidinomethyl)benzoic acid hydrochloride, AldrichCPR;3-[(Piperidin-1-yl)methyl]benzoic acid--hydrogen chloride (1/1)"	219.125929	2.26128	positive	enammol	pluskal_enammol_5002_N19_id
OJTQVDTVCPIZQH-UHFFFAOYSA-N	OJTQVDTVCPIZQH	O=C(O)CCc1nccs1	O=C(O)CCc1nccs1	3-(2-Thiazolyl)propionic acid	3-(2-Thiazolyl)propionic acid;144163-65-5;3-(1,3-thiazol-2-yl)propanoic Acid;2-Thiazolepropanoic acid;3-(THIAZOL-2-YL)PROPANOIC ACID;3-thiazol-2-yl-propionic acid;MFCD02683062;R9M;3-(2-Thiazolyl)propionicacid;SCHEMBL992041;DTXSID60375261;OJTQVDTVCPIZQH-UHFFFAOYSA-N;AKOS005146471;AC-6475;CS-W002963;AS-39191;SY019802;A3123;AM20080334;FT-0600778;EN300-50490;J-510550;Z381407426	157.019749	1.10559	positive	enammol	pluskal_enammol_5002_N20_id
WRLGBFYRDMNAKV-UHFFFAOYSA-N	WRLGBFYRDMNAKV	CC1(C)CCC(N)(C(=O)O)c2ccccc21	CC1(C)CCC(N)(C(=O)O)c2ccccc21	1-Amino-4,4-dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid	"1-Amino-4,4-dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid;1038378-59-4;CS-0279281;EN300-198212;1-Amino-4,4-dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylicacid;1-amino-4,4-dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid hydrochloride;1803567-18-1;""1-amino-4,4-dimethyl-2,3-dihydronaphthalene-1-carboxylic acid;hydrochloride"";MFCD28145611;AKOS026740855;EN300-199166;Z2418537157;1-amino-4,4-dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylicacidhydrochloride"	219.125929	1.88718	positive	enammol	pluskal_enammol_5002_N20_id
WJNAOSHNSBEKEB-UHFFFAOYSA-N	WJNAOSHNSBEKEB	Cc1nc(C(=O)O)nn1-c1ccccc1Cl	Cc1nc(C(=O)O)nn1-c1ccccc1Cl	1-(2-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid	1-(2-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid;103058-59-9;1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid;MFCD12106434;AKOS008139793;SY183690;BB 0239027;FT-0706706;EN300-59675;Z445139514;1-(2-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylicacid;1-(2-Chloro-phenyl)-5-methyl-1H-[1,2,4]triazo le-3-carboxylic acid	237.030504	1.62789	positive	enammol	pluskal_enammol_5002_N20_id
TZDDNAQRPFCRKW-UHFFFAOYSA-N	TZDDNAQRPFCRKW	CN(C)C(=O)c1cnc(C(=O)O)cc1	CN(C)C(=O)c1cnc(C(=O)O)cc1	1154735-54-2	1154735-54-2;5-(dimethylcarbamoyl)pyridine-2-carboxylic acid;5-(Dimethylcarbamoyl)picolinic acid;AKOS009165829;CS-0300197;5-(dimethylcarbamoyl)pyridine-2-carboxylicacid;EN300-195996;Z295228412	194.069142	0.3721799999999994	positive	enammol	pluskal_enammol_5002_N20_id
WSSGLIOHZIVSFE-UHFFFAOYSA-N	WSSGLIOHZIVSFE	CC(C)(C(=O)O)C1CCOCC1	CC(C)(C(=O)O)C1CCOCC1	861444-92-0	861444-92-0;2-methyl-2-(tetrahydro-pyran-4-yl)-propionic acid;2-Methyl-2-(tetrahydro-2H-pyran-4-yl)propanoic acid;2-methyl-2-(oxan-4-yl)propanoic acid;SCHEMBL1049794;WSSGLIOHZIVSFE-UHFFFAOYSA-N;MFCD18374731;AKOS017514926;NCGC00453040-01;CS-0341031;FT-0727914;EN300-104341;2-Methyl-2-(tetrahydro-2H-pyran-4-yl)propanoicacid;2-methyl-2-tetrahydro-2H-pyran-4-ylpropanoic acid;2-Methyl -2-(tetrahydro-pyran-4-yl)-propionic acid;F8887-7935;Z1255453472	172.109944	1.5238	missing	enammol	pluskal_enammol_5002_N20_id
ARQDNKZNJQNGAG-UHFFFAOYSA-N	ARQDNKZNJQNGAG	O=C(O)c1c(F)ccc2c1OCO2	O=C(O)c1c(F)ccc2c1OCO2	492444-08-3	492444-08-3;5-FLUORO-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID;5-fluorobenzo[d][1,3]dioxole-4-carboxylic acid;5-fluoro-2H-1,3-benzodioxole-4-carboxylic acid;SCHEMBL4493633;DTXSID40591907;AKOS006330588;5-fluoro-1,3-dioxaindane-4-carboxylic acid;5-fluorobenzo[d][1,3]dioxole-4-carboxylicacid;EN300-174927;Z1198184431	184.017187	0.27307	missing	enammol	pluskal_enammol_5002_N20_id
UQNINMUUJYRESG-UHFFFAOYSA-N	UQNINMUUJYRESG	O=C(O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	O=C(O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	10252-83-2	10252-83-2;4-(Piperidine-1-sulfonyl)-benzoic acid;4-(piperidin-1-ylsulfonyl)benzoic acid;4-(piperidine-1-sulfonyl)benzoic acid;4-piperidin-1-ylsulfonylbenzoic acid;MFCD01033230;4-(piperidylsulfonyl)benzoic acid;4-(Piperidin-1-ylsulfonyl)benzoicacid;Benzoic acid, 4-(1-piperidinylsulfonyl)-;Oprea1_121208;Oprea1_394739;CBDivE_003764;IFLab1_000591;SCHEMBL1832051;DTXSID50353614;UQNINMUUJYRESG-UHFFFAOYSA-N;HMS1413K19;STK863542;AKOS000114248;SB43683;IDI1_008810;LS-11549;BB 0220571;EN300-00394;4-(1-Piperidinylsulfonyl)benzoic acid, AldrichCPR;A896785;Z53033942;F0146-0013;F1386-0330	269.072179	1.39668	negative	enammol	pluskal_enammol_5002_N20_id
PYNAIGXTZSNCKP-UHFFFAOYSA-N	PYNAIGXTZSNCKP	O=C(O)c1c(OC(F)F)cccc1F	O=C(O)c1c(OC(F)F)cccc1F	2-(difluoromethoxy)-6-fluorobenzoic acid	2-(difluoromethoxy)-6-fluorobenzoic acid;960249-94-9;SCHEMBL3374542;6-Difluoromethoxy-2-fluorobenzoic acid;2-(difluoromethoxy)-6-fluorobenzoicacid;CS-0458385;2-[(difluoromethyl)oxy]-6-fluorobenzoic acid;EN300-92947	206.019079	1.60818	negative	enammol	pluskal_enammol_5002_N20_id
GLRQBASJUIOWPZ-UHFFFAOYSA-N	GLRQBASJUIOWPZ	O=C(O)C1CCOC1C(F)(F)F	O=C(O)C1CCOC1C(F)(F)F	1248551-27-0	1248551-27-0;2-(trifluoromethyl)oxolane-3-carboxylic acid;2-(trifluoromethyl)oxolane-3-carboxylic acid, Mixture of diastereomers;SCHEMBL24758953;EN300-299745;2-(Trifluoromethyl)tetrahydrofuran-3-carboxylic acid	184.034729	1.0384	negative	enammol	pluskal_enammol_5002_N21_id
DGZPYJBDYGAEBE-UHFFFAOYSA-N	DGZPYJBDYGAEBE	Nc1nc(-c2ccc(C(=O)O)cc2)cs1	Nc1nc(-c2ccc(C(=O)O)cc2)cs1	216959-94-3	216959-94-3;4-(2-amino-4-thiazolyl)Benzoic acid;4-(2-Amino-1,3-thiazol-4-yl)benzoic acid;4-(2-Amino-thiazol-4-yl)-benzoic acid;4-(2-Aminothiazol-4-yl)benzoic acid;Benzoic acid, 4-(2-amino-4-thiazolyl)-;MFCD01460736;Oprea1_086907;MLS000716445;SCHEMBL3134414;CHEMBL1588681;HMS2628I13;STL445103;AKOS000302512;FS-1842;SMR000277962;SY012622;CS-0138185;EU-0085242;FT-0724666;EN300-54240;4-(2-Amino-1,3-thiazol-4-yl)benzoic acid #;Z808589228	220.030648	1.2751600000000003	positive	enammol	pluskal_enammol_5002_N21_id
SKFIYQDQYNNIIY-UHFFFAOYSA-N	SKFIYQDQYNNIIY	O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12	O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12	3-chloro-5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid	3-chloro-5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;1011354-08-7;MFCD09470694;CHEMBL3445242;STK351976;AKOS005167959;SB74929;CS-0439733;EN300-92636;3-chloro-5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylicacid	237.030504	1.6346699999999998	positive	enammol	pluskal_enammol_5002_N21_id
FGEKLKCHHDOOKJ-UHFFFAOYSA-N	FGEKLKCHHDOOKJ	Cn1cnn(CC(=O)O)c1=O	Cn1cnn(CC(=O)O)c1=O	2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetic acid	2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetic acid;1424081-43-5;2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetic acid;AKOS020918062;AT21305;EN300-120436;Z1526647536;2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)aceticacid	157.048741	-0.4337100000000003	positive	enammol	pluskal_enammol_5002_N21_id
IAUOGCKRYWZGMC-UHFFFAOYSA-N	IAUOGCKRYWZGMC	O=C(O)c1cc(OC(F)F)cc(F)c1	O=C(O)c1cc(OC(F)F)cc(F)c1	3-(difluoromethoxy)-5-fluorobenzoic acid	3-(difluoromethoxy)-5-fluorobenzoic acid;1214386-42-1;SCHEMBL21936304;IAUOGCKRYWZGMC-UHFFFAOYSA-N;DTXSID001273868;AKOS034135735;5-Difluoromethoxy-3-fluorobenzoic acid;3-(difluoromethoxy)-5-fluorobenzoicacid;EN300-1655931;A1-24805;Z1269183570	206.019079	1.60818	negative	enammol	pluskal_enammol_5002_N21_id
LEBZOHUAJZKARI-UHFFFAOYSA-N	LEBZOHUAJZKARI	COCc1ncc(C(=O)O)s1	COCc1ncc(C(=O)O)s1	59855-96-8	59855-96-8;2-(methoxymethyl)-1,3-thiazole-5-carboxylic acid;5-Thiazolecarboxylic acid, 2-(methoxymethyl)-;MFCD14690990;2-(Methoxymethyl)thiazole-5-carboxylic Acid;SCHEMBL3121010;AKOS010815740;SY198947;CS-0239294;EN300-209064;2-(methoxymethyl)-1,3-thiazole-5-carboxylicacid	173.014664	0.87828	both	enammol	pluskal_enammol_5002_N21_id
JFRRPAFKKKNPOA-UHFFFAOYSA-N	JFRRPAFKKKNPOA	O=C(O)C1CCC(OC(F)F)CC1	O=C(O)C1CCC(OC(F)F)CC1	4-(difluoromethoxy)cyclohexane-1-carboxylic acid	4-(difluoromethoxy)cyclohexane-1-carboxylic acid;1206678-19-4;1940134-56-4;4-(difluoromethoxy)cyclohexane-1-carboxylic acid, trans;(1r,4r)-4-(difluoromethoxy)cyclohexane-1-carboxylic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid, Mixture of isomers;SCHEMBL17802825;SCHEMBL17802826;SCHEMBL21466638;JFRRPAFKKKNPOA-BFSNDBJJSA-N;JFRRPAFKKKNPOA-IZLXSQMJSA-N;MFCD28384023;AKOS024129542;AS-43305;CS-0112912;4-(difluoromethoxy)cyclohexane-1-carboxylicacid;EN300-207275;EN300-378908;Rel-(1r,4r)-4-(difluoromethoxy)cyclohexane-1-carboxylic acid	194.075451	1.869	missing	enammol	pluskal_enammol_5002_N21_id
FAZMUNMIAKSMGI-UHFFFAOYSA-N	FAZMUNMIAKSMGI	O=C(NC1(C(=O)O)CCCC1)c1c(F)ccc(F)c1	O=C(NC1(C(=O)O)CCCC1)c1c(F)ccc(F)c1	AKOS009267563	AKOS009267563;Z364351024;1-(2,5-difluorobenzamido)cyclopentane-1-carboxylic acid	269.08635	2.03729	both	enammol	pluskal_enammol_5002_N21_id
PIAYLONXKHUMGZ-UHFFFAOYSA-N	PIAYLONXKHUMGZ	COCc1nc(C(=O)O)cs1	COCc1nc(C(=O)O)cs1	1086380-07-5	1086380-07-5;2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid;2-(methoxymethyl)thiazole-4-carboxylic acid;SCHEMBL1421532;DTXSID00651753;PIAYLONXKHUMGZ-UHFFFAOYSA-N;MFCD09258843;AKOS010815694;TS-00166;2-(methoxymethyl)thiazole-4-carboxylicacid;CS-0139159;FT-0657230;EN300-56033;C77639;2-(methoxymethyl)-1,3-thiazole-4-carboxylicacid;F8881-1053;Z825741954	173.014664	0.87828	positive	enammol	pluskal_enammol_5002_N22_id
YTKCHCJDOISLAU-UHFFFAOYSA-N	YTKCHCJDOISLAU	CCc1cn2CCC(C(=O)O)Cc2n1	CCc1cn2CCC(C(=O)O)Cc2n1	2260930-75-2	"2260930-75-2;2-ethyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-7-carboxylic acid hydrochloride;""2-Ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;hydrochloride"";EN300-6734560;Z3478740125"	194.105528	0.98308	both	enammol	pluskal_enammol_5002_N22_id
JCWQZRKHKSPYSI-UHFFFAOYSA-N	JCWQZRKHKSPYSI	Nc1c(C(=O)O)nc(C(F)(F)F)cc1	Nc1c(C(=O)O)nc(C(F)(F)F)cc1	3-Amino-6-(trifluoromethyl)picolinic acid	3-Amino-6-(trifluoromethyl)picolinic acid;1260666-45-2;3-AMINO-6-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXYLIC ACID;3-AMINO-6-TRIFLUOROMETHYL-PYRIDINE-2-CARBOXYLIC ACID;SCHEMBL20660831;AMY3148;JCWQZRKHKSPYSI-UHFFFAOYSA-N;MFCD11848217;ZB0439;AKOS027201281;AB64796;AT28592;AT32319;EN300-251933;A905278;3-Amino-6-(trifluoromethyl)pyridine-2-carboxyic acid;Z2346401046	206.030312	0.8907700000000003	negative	enammol	pluskal_enammol_5002_N22_id
LKYYGCNRZKZWLZ-UHFFFAOYSA-N	LKYYGCNRZKZWLZ	O=C(O)CN1CCCCC1=O	O=C(O)CN1CCCCC1=O	(2-oxopiperidin-1-yl)acetic acid	(2-oxopiperidin-1-yl)acetic acid;72253-28-2;2-(2-oxopiperidin-1-yl)acetic acid;(2-oxo-1-piperidinyl)acetic acid;SCHEMBL948880;2-oxo-1-piperidine acetic acid;DTXSID70396043;LKYYGCNRZKZWLZ-UHFFFAOYSA-N;2-(2-oxopiperidin-1-yl)aceticacid;MFCD00962837;STK506172;AKOS002657157;SB41797;AM807141;AS-31720;BB 0241902;CS-0247240;FT-0678417;EN300-36111;(2-Oxo-1-piperidinyl)acetic acid, AldrichCPR;A866292;F8889-8342	157.073893	0.0834999999999996	positive	enammol	pluskal_enammol_5002_N22_id
OKPRELRXYIVRRP-UHFFFAOYSA-N	OKPRELRXYIVRRP	CCOc1cc(=O)oc(C(=O)O)c1	CCOc1cc(=O)oc(C(=O)O)c1	70158-22-4	70158-22-4;4-Ethoxy-6-oxopyran-2-carboxylic acid;4-ethoxy-2-oxo-2H-pyran-6-carboxylic acid;EN300-6729029;Z1262521102	184.037173	1.11947	positive	enammol	pluskal_enammol_5002_N22_id
RFVQCWQMQWFMPC-UHFFFAOYSA-N	RFVQCWQMQWFMPC	Nc1c(C(=O)O)snc1-c1ccccc1	Nc1c(C(=O)O)snc1-c1ccccc1	4-amino-3-phenyl-1,2-thiazole-5-carboxylic acid	4-amino-3-phenyl-1,2-thiazole-5-carboxylic acid;82424-75-7;4-amino-3-phenyl-5-isothiazolecarboxylic acid;SCHEMBL11003366;DTXSID201254139;AKOS004915065;EN300-85931;4-amino-3-phenyl-1,2-thiazole-5-carboxylicacid;Z1258846915	220.030648	1.27516	both	enammol	pluskal_enammol_5002_N22_id
HFOVDHVRNRUFRC-UHFFFAOYSA-N	HFOVDHVRNRUFRC	CC(C(=O)O)N1CCN(c2ncc(Cl)cc2)CC1	CC(C(=O)O)N1CCN(c2ncc(Cl)cc2)CC1	AKOS022403336	AKOS022403336;Z1218186758;2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]propanoic acid	269.093104	0.9494900000000006	both	enammol	pluskal_enammol_5002_N22_id
JJOTVYNDKCWFOX-UHFFFAOYSA-N	JJOTVYNDKCWFOX	COc1cc(F)c(-c2cc(C(=O)O)no2)cc1	COc1cc(F)c(-c2cc(C(=O)O)no2)cc1	5-(2-fluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid	5-(2-fluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid;953718-97-3;SCHEMBL19814817;AKOS000138466;CS-0458257;EN300-61231;5-(2-Fluoro-4-methoxyphenyl)isoxazole-3-carboxylic acid;Z240119394;5-(2-fluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylicacid	237.043736	1.29036	missing	enammol	pluskal_enammol_5002_N22_id
AAKFSKGDIRKILO-UHFFFAOYSA-N	AAKFSKGDIRKILO	O=C(O)c1c(-c2ccc(F)cc2)cco1	O=C(O)c1c(-c2ccc(F)cc2)cco1	3-(4-fluorophenyl)furan-2-carboxylic acid	3-(4-fluorophenyl)furan-2-carboxylic acid;1423027-10-4;SCHEMBL8138770;AAKFSKGDIRKILO-UHFFFAOYSA-N;AKOS033384854;3-(4-fluorophenyl)furan-2-carboxylicacid;3-(4'-fluorophenyl)-furan-2-carboxylic acid;EN300-116651;Z1496263520	206.037922	2.34917	negative	enammol	pluskal_enammol_5002_O3_id
QMYALHRKRPWIKM-UHFFFAOYSA-N	QMYALHRKRPWIKM	N#CC1Cc2c1c(C(=O)O)ccc2	N#CC1Cc2c1c(C(=O)O)ccc2	8-Cyanobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid	8-Cyanobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid;2171999-78-1;starbld0012457;EN300-1664138	173.047678	1.38395	negative	enammol	pluskal_enammol_5002_O3_id
CJLQNROYBZEUGH-UHFFFAOYSA-N	CJLQNROYBZEUGH	Cc1c(C(=O)O)sc(-c2cnccc2)n1	Cc1c(C(=O)O)sc(-c2cnccc2)n1	39091-01-5	39091-01-5;4-methyl-2-(pyridin-3-yl)thiazole-5-carboxylic acid;4-Methyl-2-pyridin-3-yl-thiazole-5-carboxylic acid;4-Methyl-2-(3-Pyridinyl)-1,3-Thiazole-5-Carboxylic Acid;2-(3-Pyridyl)-4-methylthiazole-5-carboxylic acid;4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid;4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid;MFCD00171753;4-Methyl-2-(3-pyridyl)thiazole-5-carboxylic acid;2-(3-Pyridyl)-4-methyl-thiazole-5-Carboxylic Acid;4-Methyl-2-(3-pyridinyl)-5-thiazolecarboxylic acid;4-Methyl-2-pyridin-3-yl-thiazole-5-carboxylicacid;SCHEMBL595294;4-methyl-2-(3-pyridyl)-1,3-thiazole-5-carboxylic acid;DTXSID50376984;BCP27280;BBL012011;STK397557;AKOS000111450;1G-380S;CS-W013144;PD021266;SY204633;A6559;AM20051137;BB 0238578;FT-0630050;VU0609741-1;EN300-230644;4-Methyl-2-(3-Pyridyl)-5-Thiazolecarboxylic Acid;4-methyl-2-(pyrid-3-yl)thiazole-5-carboxylic acid;4-methyl-2-(pyridin-3-yl)thiazole-5-carboxylicacid;Q-102477;4-Methyl-2-pyridin-3-yl-thiazole-5-carboxylic  acid;2-(3-Pyridyl)-4-methylthiazole-5-carboxylic acid, 97%;F3308-4057;Z274740234;4-METHYL-2-(3-PYRIDINYL)-1,3-THIAZOLE-5-CARBOXYLICACID	220.030648	1.72228	both	enammol	pluskal_enammol_5002_O3_id
VURNBRZIFABCRU-UHFFFAOYSA-N	VURNBRZIFABCRU	COc1c(F)cc(CC(=O)O)cc1	COc1c(F)cc(CC(=O)O)cc1	3-Fluoro-4-methoxyphenylacetic acid	"3-Fluoro-4-methoxyphenylacetic acid;452-14-2;2-(3-fluoro-4-methoxyphenyl)acetic acid;(3-fluoro-4-methoxyphenyl)acetic acid;MFCD00060353;3-fluoro-4-methoxyphenylaceticacid;Benzeneacetic acid, 3-fluoro-4-methoxy-;3-Fluor-4-methoxy-phenylessig;SCHEMBL1036212;DTXSID60334575;HMS1746B04;4-(Carboxymethyl)-2-fluoroanisole;CL8779;STK503885;AKOS000302398;CS-W021919;FS-1683;(3-fluoro-4-methoxy-phenyl)-acetic acid;SY016405;2-(3-fluoro-4-methoxy-phenyl)-acetic acid;A7123;AM20060023;FT-0632147;EN300-13946;J-512494;Z94598730;""2-(3-fluoro-4-methoxyphenyl)acetic acid;3-Fluoro-4-methoxyphenylacetic Acid"""	184.053572	0.94428	negative	enammol	pluskal_enammol_5002_O3_id
MPVUUVBXIBMYNJ-UHFFFAOYSA-N	MPVUUVBXIBMYNJ	O=C(O)CCn1ncc2c1CCCC2	O=C(O)CCn1ncc2c1CCCC2	3-(4,5,6,7-tetrahydro-1H-indazol-1-yl)propanoic acid	3-(4,5,6,7-tetrahydro-1H-indazol-1-yl)propanoic acid;889940-07-2;3-(4,5,6,7-Tetrahydro-indazol-1-yl)-propionic acid;3-(4,5,6,7-tetrahydroindazol-1-yl)propanoic acid;3-(4,5,6,7-TETRAHYDRO-INDAZOL-1-YL)PROPIONIC ACID;starbld0032730;SCHEMBL4572497;MPVUUVBXIBMYNJ-UHFFFAOYSA-N;DTXSID001242879;MFCD08445811;STK691848;AKOS000561576;BB 0219334;CS-0241798;VU0613500-1;EN300-238209;4,5,6,7-Tetrahydro-1H-indazole-1-propanoic acid;1H-Indazole-1-propanoic acid, 4,5,6,7-tetrahydro-;F3379-0302;Z431947166	194.105528	1.1271799999999998	positive	enammol	pluskal_enammol_5002_O3_id
GQAFTUMTSHDPRD-UHFFFAOYSA-N	GQAFTUMTSHDPRD	O=C(O)CC1CCCC(=O)N1	O=C(O)CC1CCCC(=O)N1	2-(6-oxopiperidin-2-yl)acetic acid	2-(6-oxopiperidin-2-yl)acetic acid;66654-69-1;2-(6-Oxopiperidin-2-yl)aceticacid;SCHEMBL11665810;AKOS022715445;E72879;EN300-210084;Z1255458725	157.073893	0.1298000000000002	both	enammol	pluskal_enammol_5002_O3_id
MPASLJSNTCHITE-UHFFFAOYSA-N	MPASLJSNTCHITE	NC(C(=O)O)c1csc(-c2c(F)cccc2F)n1	NC(C(=O)O)c1csc(-c2c(F)cccc2F)n1	2-amino-2-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]acetic acid	2-amino-2-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]acetic acid;1910714-56-5;C11H8F2N2O2S;EN300-269388;2-amino-2-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]aceticacid	270.027455	1.73797	missing	enammol	pluskal_enammol_5002_O3_id
QTEXNGJSKPHGAF-UHFFFAOYSA-N	QTEXNGJSKPHGAF	O=C(O)C1CCC(=O)N(c2cc(F)ccc2)C1	O=C(O)C1CCC(=O)N(c2cc(F)ccc2)C1	1-(3-fluorophenyl)-6-oxopiperidine-3-carboxylic acid	1-(3-fluorophenyl)-6-oxopiperidine-3-carboxylic acid;1285045-55-7;AKOS011585830;CS-0245085;EN300-298995;1-(3-fluorophenyl)-6-oxopiperidine-3-carboxylicacid;Z972812248	237.080121	1.27269	both	enammol	pluskal_enammol_5002_O3_id
VMNZQPRIUSJCOH-UHFFFAOYSA-N	VMNZQPRIUSJCOH	O=C(O)c1c2cnccc2ccc1	O=C(O)c1c2cnccc2ccc1	Isoquinoline-8-carboxylic acid	Isoquinoline-8-carboxylic acid;61563-43-7;8-isoquinolinecarboxylic acid;MFCD06738935;ISOQUINOLINE-8-CARBOXYLICACID;SCHEMBL2223329;DTXSID40612929;VMNZQPRIUSJCOH-UHFFFAOYSA-N;AMY13877;AKOS006228129;AB28217;CS-W005441;PS-5257;SY022477;Isoquinoline-8-carboxylic acid, AldrichCPR;BB 0261098;FT-0647213;EN300-179289;A833306;J-521601;F0001-1631	173.047678	1.4498699999999998	both	enammol	pluskal_enammol_5002_O4_id
CTKIRYQDRWETHH-UHFFFAOYSA-N	CTKIRYQDRWETHH	O=C(O)c1ccc(COC(F)(F)F)cc1	O=C(O)c1ccc(COC(F)(F)F)cc1	4-[(TRIFLUOROMETHOXY)METHYL]BENZOIC ACID	4-[(TRIFLUOROMETHOXY)METHYL]BENZOIC ACID;1262413-29-5;4-(trifluoromethoxymethyl)benzoic acid;4-([Trifluoromethoxy]methyl)benzoic acid;MFCD08447283;4-((trifluoromethoxy)methyl)benzoic acid;SCHEMBL12489761;CTKIRYQDRWETHH-UHFFFAOYSA-N;BBL102864;STL556672;AKOS005259203;CS-0238369;4-[(TRIFLUOROMETHOXY)METHYL]BENZOICACID;EN300-194131	220.034729	2.3117800000000006	negative	enammol	pluskal_enammol_5002_O4_id
QUYJUFWTTOQQMF-UHFFFAOYSA-N	QUYJUFWTTOQQMF	CC1CCCn2c(CC(=O)O)cnc12	CC1CCCn2c(CC(=O)O)cnc12	1558305-52-4	"1558305-52-4;2-{8-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetic acid;EN300-1448466;2-{8-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}aceticacid;2-{8-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetic acid hydrochloride;2155852-35-8;2-(8-Methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetic acid hydrochloride;""2-(8-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetic acid;hydrochloride"";starbld0024546;EN300-1425956;Z3023748145"	194.105528	1.29808	positive	enammol	pluskal_enammol_5002_O4_id
FSLHDGFWLYQYCX-UHFFFAOYSA-N	FSLHDGFWLYQYCX	O=C(O)C1CC(=O)N(Cc2cc(F)ccc2)C1	O=C(O)C1CC(=O)N(Cc2cc(F)ccc2)C1	845546-23-8	845546-23-8;1-(3-Fluorobenzyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(3-fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid;1-[(3-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid;MFCD09040073;1-(3-Fluoro-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid;SCHEMBL8293397;1-(3-Fluorobenzyl)-5-oxo-pyrrolidine-3-carboxylicacid;DTXSID50602553;BBL015887;STK502129;AKOS000343644;AKOS016050178;FS-2694;CS-0118958;FT-0739971;EN300-186490;A864091;1-(3-Fluorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid;F6782-4269;Z362628408	237.080121	1.20409	both	enammol	pluskal_enammol_5002_O4_id
FMRUUBKNZCITHU-UHFFFAOYSA-N	FMRUUBKNZCITHU	CNC(=O)C1(C(=O)O)CCC1	CNC(=O)C1(C(=O)O)CCC1	1-(methylcarbamoyl)cyclobutane-1-carboxylic acid	1-(methylcarbamoyl)cyclobutane-1-carboxylic acid;1248231-74-4;SCHEMBL16847510;AKOS011374663;AB91292;CS-0258412;EN300-70064;1-(methylcarbamoyl)cyclobutane-1-carboxylicacid;Z951182618	157.073893	-0.0127000000000003	both	enammol	pluskal_enammol_5002_O4_id
UFIALCJVWDFKJC-UHFFFAOYSA-N	UFIALCJVWDFKJC	O=C(O)c1cn(Cc2ccccn2)cc1C(F)(F)F	O=C(O)c1cn(Cc2ccccn2)cc1C(F)(F)F	1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid	1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid;1221724-75-9;1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid;AKOS010896369;CS-0251788;EN300-56095;Z838905130;1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylicacid;1-[(pyridin-2-yl)methyl]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid	270.061612	2.4842700000000004	positive	enammol	pluskal_enammol_5002_O4_id
HALRNJGSUZBJGT-UHFFFAOYSA-N	HALRNJGSUZBJGT	COc1cccc(CC(=O)O)c1F	COc1cccc(CC(=O)O)c1F	2-(2-Fluoro-3-methoxyphenyl)acetic acid	2-(2-Fluoro-3-methoxyphenyl)acetic acid;863645-29-8;2-fluoro-3-methoxyphenylacetic acid;SCHEMBL3234088;HALRNJGSUZBJGT-UHFFFAOYSA-N;(2-fluoro-3-methoxyphenyl)acetic acid;AKOS017516535;2-(2-Fluoro-3-methoxyphenyl)aceticacid;CS-0459239;FT-0741977;EN300-128836;Z1255379726	184.053572	0.94428	missing	enammol	pluskal_enammol_5002_O4_id
FNLCJIQJPGSGMV-UHFFFAOYSA-N	FNLCJIQJPGSGMV	O=C(O)c1cncn1-c1ccc(F)cc1	O=C(O)c1cncn1-c1ccc(F)cc1	1-(4-fluorophenyl)-1H-imidazole-5-carboxylic acid	1-(4-fluorophenyl)-1H-imidazole-5-carboxylic acid;851721-89-6;3-(4-fluorophenyl)imidazole-4-carboxylic Acid;SCHEMBL14109842;DTXSID60368779;FNLCJIQJPGSGMV-UHFFFAOYSA-N;HMS1729K13;BJB72189;MFCD06382835;AKOS008968607;KS-7956;CS-0212994;EN300-12101;AB00734715-01;1-(4-fluorophenyl)-1H-imidazole-5-carboxylicacid;Z57983007	206.049156	1.46488	both	enammol	pluskal_enammol_5002_O4_id
JGUQYXGLCVMFLA-UHFFFAOYSA-N	JGUQYXGLCVMFLA	CC(C)(C(=O)O)n1ccc(C2CC2)n1	CC(C)(C(=O)O)n1ccc(C2CC2)n1	2253629-86-4	2253629-86-4;2-(3-Cyclopropylpyrazol-1-yl)-2-methylpropanoic acid;EN300-6499874;Z3402114849;2-(3-cyclopropyl-1H-pyrazol-1-yl)-2-methylpropanoic acid	194.105528	1.52549	positive	enammol	pluskal_enammol_5002_O5_id
JCFRRAPQGHMBLT-UHFFFAOYSA-N	JCFRRAPQGHMBLT	Cc1cc(OCC(=O)O)c(F)cc1	Cc1cc(OCC(=O)O)c(F)cc1	2-(2-fluoro-5-methylphenoxy)acetic acid	2-(2-fluoro-5-methylphenoxy)acetic acid;1394793-36-2;(2-Fluoro-5-methylphenoxy)acetic acid;SCHEMBL765038;MFCD20429669;AKOS014182805;AS-9989;2-(2-fluoro-5-methylphenoxy)aceticacid;EN300-109969;Z1250417296	184.053572	1.0804	negative	enammol	pluskal_enammol_5002_O5_id
LOAUVZALPPNFOQ-UHFFFAOYSA-N	LOAUVZALPPNFOQ	O=C(O)c1nc2ccccc2cc1	O=C(O)c1nc2ccccc2cc1	Quinoline-2-carboxylic acid	Quinoline-2-carboxylic acid;QUINALDIC ACID;93-10-7;2-Quinolinecarboxylic acid;Quinaldinic acid;2-Carboxyquinoline;Quinolinecarboxylic acid;2-Quinolinylcarboxylic acid;2-Quinoline carboxylic acid;2-Quinolinecarboxylate;1199266-78-8;Quinaldate;2-quinaldic acid;MFCD00006752;CHEBI:18386;2-quinoline-carboxylic acid;P90NWT719R;26469-60-3;Quinoline-2-carboxylic acid anion;NSC-4882;NSC 4882;EINECS 202-218-3;2-quinolinecarbocylic acid;BRN 0126322;chinaldinsaure;UNII-P90NWT719R;Chinaldinsaeure;Quinaldinate;quinaldine acid;AI3-18872;2-Chinolincarbonsaeure;2-Quinolinylcarboxylate;Quinolin-2-carboxylate;Quinaldic acid, 98%;quinoline carboxylic acid;quinolinium-2-carboxylate;bmse000417;Quinolin-2-carboxylic acid;Cambridge id 5116923;QUINALDIC ACID [MI];Oprea1_469219;Oprea1_509154;SCHEMBL39024;WLN: T66 BNJ CVQ;5-22-03-00183 (Beilstein Handbook Reference);Chinolin-2-carbonsA currencyure;CHEMBL1160559;DTXSID6059079;NSC4882;HMS1648G18;HMS3604O18;2-Quinoline carboxylic acid, 99%;ACT10333;ALBB-005959;BDBM50546252;STK500701;AKOS000119019;AB00802;AC-2457;CS-W002011;DB02428;FS-2156;HY-W002011;SDCCGMLS-0065930.P001;NCGC00330664-01;BP-13045;SY001304;DB-023064;AM20070277;FT-0631461;Q0003;S6366;EN300-19301;C06325;AB01325078-02;AK-830/25033071;W-100255;W-204258;Q17189267;F1018-0303;Z104473458;N-(4-chlorobenzyl)-1-(3-cyano-7-methoxyquinolin-4-yl)piperidine-4-carboxamide	173.047678	1.4498699999999998	positive	enammol	pluskal_enammol_5002_O5_id
WECBNRQPNXNRSJ-UHFFFAOYSA-N	WECBNRQPNXNRSJ	O=C(O)C(O)c1cc(C(F)(F)F)ccc1	O=C(O)C(O)c1cc(C(F)(F)F)ccc1	3-(Trifluoromethyl)mandelic acid	3-(Trifluoromethyl)mandelic acid;349-10-0;(3-trifluoromethyl)mandelic acid;2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetic acid;2-hydroxy-2-(3-(trifluoromethyl)phenyl)acetic acid;MFCD00014339;DL-2-(3-Trifluoromethyl)phenylglycollic acid;hydroxy[3-(trifluoromethyl)phenyl]acetic acid;EINECS 206-484-1;2-Hydroxy-2-(3-trifluoromethylphenyl)ethanoic acid;SCHEMBL5159938;DTXSID80956374;AKOS005265621;SB49784;AS-38552;SY198019;CS-0214957;FT-0632000;EN300-207720;2-hydroxy-2-(3-(trifluoromethyl)phenyl)aceticacid;A822465;ISOPROPYL2-[2-(4-CHLOROPHENYL)-1,3-THIAZOL-4-YL]ACETATE	220.034729	1.71398	negative	enammol	pluskal_enammol_5002_O5_id
NSFPOIWIYLYJLJ-UHFFFAOYSA-N	NSFPOIWIYLYJLJ	Cc1nn(-c2cc(F)ccc2)c(C(F)F)c1C(=O)O	Cc1nn(-c2cc(F)ccc2)c(C(F)F)c1C(=O)O	5-(difluoromethyl)-1-(3-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid	5-(difluoromethyl)-1-(3-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid;1375474-68-2;5-(DIFLUOROMETHYL)-1-(3-FLUOROPHENYL)-3-METHYLPYRAZOLE-4-CARBOXYLIC ACID;AKOS033255585;EN300-90923;Z1259400554;5-(difluoromethyl)-1-(3-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylicacid	270.061612	2.6014800000000005	both	enammol	pluskal_enammol_5002_O5_id
LDUWTIUXPVCEQF-UHFFFAOYSA-N	LDUWTIUXPVCEQF	CC(NC1CCCC1)C(=O)O	CC(NC1CCCC1)C(=O)O	SCHEMBL147119	SCHEMBL147119;2-(cyclopentylamino)propanoic acid;82017-32-1;AKOS009503036;EN300-167530;2-(cyclopentylamino)propanoic acid hydrochloride;AKOS026743669;EN300-172352;Z1801304728	157.110279	0.9917	positive	enammol	pluskal_enammol_5002_O5_id
XFYGRQQBIJNJAS-UHFFFAOYSA-N	XFYGRQQBIJNJAS	Cc1cc(C(=O)NC2(C(=O)O)CC2)c(F)cc1	Cc1cc(C(=O)NC2(C(=O)O)CC2)c(F)cc1	AKOS014789593	AKOS014789593;Z1263583103;1-(2-fluoro-5-methylbenzamido)cyclopropane-1-carboxylic acid	237.080121	1.3716999999999997	both	enammol	pluskal_enammol_5002_O5_id
JBBVMFGRVHQEBV-UHFFFAOYSA-N	JBBVMFGRVHQEBV	COCc1c(C(=O)O)oc2ccccc12	COCc1c(C(=O)O)oc2ccccc12	734546-74-8	734546-74-8;3-(methoxymethyl)-1-benzofuran-2-carboxylic acid;3-Methoxymethyl-benzofuran-2-carboxylic acid;MFCD04613029;3-(methoxymethyl)benzofuran-2-carboxylic Acid;SCHEMBL701847;JBBVMFGRVHQEBV-UHFFFAOYSA-N;HMS1760O22;AKOS008967034;SY132936;EN300-06698;3-(methoxymethyl)-1-benzofuran-2-carboxylicacid;Z56931885	206.057909	1.73956	missing	enammol	pluskal_enammol_5002_O5_id
VBHONAOOBDQJTP-UHFFFAOYSA-N	VBHONAOOBDQJTP	CC1(C)CCNC(C(=O)O)C1	CC1(C)CCNC(C(=O)O)C1	4,4-dimethylpiperidine-2-carboxylic Acid	"4,4-dimethylpiperidine-2-carboxylic Acid;137734-86-2;4,4-dimethyl pipecolic acid;4,4-Dimethylpiperidine-2-carboxylicacid;SCHEMBL9003614;VBHONAOOBDQJTP-UHFFFAOYSA-N;AKOS023400411;SB42433;FT-0766229;EN300-109348;4,4-dimethylpiperidine-2-carboxylic acid hydrochloride;1803560-90-8;""4,4-dimethylpiperidine-2-carboxylic acid;hydrochloride"";4,4-DIMETHYLPIPERIDINE-2-CARBOXYLIC ACID HCL;MFCD28064046;AKOS026742727;AS-69697;CS-0448595;EN300-181119;W18527;4,4-DIMETHYLPIPERIDINE-2-CARBOXYLICACIDHCL;Z2306604258"	157.110279	0.8492	positive	enammol	pluskal_enammol_5002_O6_id
BKOHXOOAJNTFCM-UHFFFAOYSA-N	BKOHXOOAJNTFCM	COc1cc2c(cc1)oc(C(=O)O)c2C	COc1cc2c(cc1)oc(C(=O)O)c2C	81718-77-6	81718-77-6;5-Methoxy-3-methyl-benzofuran-2-carboxylic acid;5-Methoxy-3-methylbenzofuran-2-carboxylic acid;5-methoxy-3-methyl-1-benzofuran-2-carboxylic acid;SCHEMBL4763073;DTXSID00368374;BBL030183;MFCD03964697;STK791990;AKOS000116569;AS-44017;CS-0062564;FT-0755185;EN300-04923;BRD-K02770464-001-01-8;Z56886577;F2176-0118	206.057909	1.44777	missing	enammol	pluskal_enammol_5002_O6_id
PGPFSPGHDGFOMA-UHFFFAOYSA-N	PGPFSPGHDGFOMA	Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1	Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1	AKOS033458441	AKOS033458441;Z1603632172;2-[(2,4-dimethyl-1,3-thiazol-5-yl)formamido]-2,3-dimethylbutanoic acid	270.103813	1.82491	both	enammol	pluskal_enammol_5002_O6_id
DEFUAHXVPYNTKQ-UHFFFAOYSA-N	DEFUAHXVPYNTKQ	Cc1c(F)cc(N2CC(C(=O)O)CC2=O)cc1	Cc1c(F)cc(N2CC(C(=O)O)CC2=O)cc1	1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;63674-46-4;SCHEMBL8085608;DTXSID10388109;MFCD07359954;STL100596;AKOS000117977;AKOS016346204;BS-4449;CS-0212840;FT-0684288;EN300-27603;A868070;Z228589246;1-(3-Fluoro-4-methylphenyl)-5-oxo-pyrrolidine-3-carboxylic acid;TRANS,TRANS-4-(TRANS-4-PENTYLCYCLOHEXYL)-PHENYL4-PROPYLBICYCLOHEXYL-4-CARBOXYLATE	237.080121	1.1363	both	enammol	pluskal_enammol_5002_O6_id
YENBPUAYKYLKSL-UHFFFAOYSA-N	YENBPUAYKYLKSL	O=C(O)COc1ccc2ccc(=O)oc2c1	O=C(O)COc1ccc2ccc(=O)oc2c1	126424-85-9	126424-85-9;[(2-oxo-2H-chromen-7-yl)oxy]acetic acid;2-((2-Oxo-2H-chromen-7-yl)oxy)acetic acid;2-(2-oxochromen-7-yl)oxyacetic acid;(2-Oxo-2H-chromen-7-yloxy)-acetic acid;2-[(2-oxo-2H-chromen-7-yl)oxy]acetic acid;MFCD00695616;CBMicro_001718;7-carboxymethoxycoumarin;2-(2-oxo-2H-chromen-7-yloxy)acetic acid;Oprea1_845630;SCHEMBL14329540;SMSF0015940;STK053326;AKOS000117351;AS-3269;CB03496;AM807515;BIM-0001891.P001;BB 0218580;CS-0206353;FT-0643050;FT-0660674;EN300-10624;[(2-OXO-2H-CHROMEN-7-YL)OXY]ACETICACID;A849078;SR-01000229553;J-502682;SR-01000229553-1;Acetic acid,2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-;Z56801074;Acetic acid, 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-	220.037173	1.26546	both	enammol	pluskal_enammol_5002_O6_id
UZBZBNDRCGYRRL-UHFFFAOYSA-N	UZBZBNDRCGYRRL	O=C(O)c1n[nH]c(C2CCCCC2)c1	O=C(O)c1n[nH]c(C2CCCCC2)c1	3-cyclohexyl-1H-pyrazole-5-carboxylic acid	3-cyclohexyl-1H-pyrazole-5-carboxylic acid;1037061-95-2;5-cyclohexyl-1H-pyrazole-3-carboxylic Acid;SCHEMBL16564029;MFCD17193820;AKOS013919328;AKOS023432967;SY145485;3-cyclohexyl-1H-pyrazole-5-carboxylicacid;CS-0224443;EN300-119430;Z1238595626	194.105528	2.04618	both	enammol	pluskal_enammol_5002_O6_id
SZLUDJWZMVNQHK-UHFFFAOYSA-N	SZLUDJWZMVNQHK	CCOc1c(C(=O)O)cccc1F	CCOc1c(C(=O)O)cccc1F	2-ethoxy-3-fluorobenzoic acid	2-ethoxy-3-fluorobenzoic acid;1248787-46-3;2-ethoxy-3-fluorobenzoicacid;SCHEMBL16481806;AKOS011943674;CS-0265000;EN300-95794;Z994470774	184.053572	1.40548	missing	enammol	pluskal_enammol_5002_O6_id
MCVMLYSLPCECGO-UHFFFAOYSA-N	MCVMLYSLPCECGO	O=C(O)c1cncc2ccccc12	O=C(O)c1cncc2ccccc12	Isoquinoline-4-carboxylic acid	Isoquinoline-4-carboxylic acid;7159-36-6;4-Isoquinolinecarboxylic acid;MFCD00094344;Isoquinoline-4-carboxylicacid;4-carboxy-isoquinoline;isoquinoline-4-carboxylic;Isoquinolin-4-carboxylic acid;SCHEMBL2149297;AMY7858;DTXSID00332696;MCVMLYSLPCECGO-UHFFFAOYSA-N;AKOS005216137;AB03356;AC-7675;CS-W003960;FS-3383;SY030022;isoquinoline-4-carboxylic acid, AldrichCPR;A9369;BB 0259368;FT-0649349;EN300-51407;J-521591;F0001-1837;Z234893623	173.047678	1.4498699999999998	positive	enammol	pluskal_enammol_5002_O6_id
KNSMYEOGUCQNPB-UHFFFAOYSA-N	KNSMYEOGUCQNPB	COc1c(C(=O)O)ccs1	COc1c(C(=O)O)ccs1	2-Methoxythiophene-3-carboxylic acid	2-Methoxythiophene-3-carboxylic acid;71154-29-5;SCHEMBL5153324;DTXSID20505562;2-Methoxythiophene-3-carboxylicacid;AKOS022635762;EN300-118038;Z1262517788	158.003765	0.93778	missing	enammol	pluskal_enammol_5002_O7_id
HHNWBAYKSQUOFN-UHFFFAOYSA-N	HHNWBAYKSQUOFN	CC(Oc1cc(F)ccc1)C(=O)O	CC(Oc1cc(F)ccc1)C(=O)O	2-(3-fluorophenoxy)propanoic acid	2-(3-fluorophenoxy)propanoic acid;2-(3-Fluoro-phenoxy)-propionic acid;91054-27-2;SCHEMBL1432373;2-(3-fluorophenoxy)propanoicacid;DTXSID80424326;HHNWBAYKSQUOFN-UHFFFAOYSA-N;2-(3'-fluorophenoxy)propionic acid;2-(3-Fluorophenoxy)-propanoic acid;STK317924;2-(3' -fluorophenoxy)propionic acid;AKOS000103529;AKOS022063969;EN300-31812;2-(3-Fluorophenoxy)propanoic acid, AldrichCPR;F79912;J-505787;F1967-6758;Z228583338	184.053572	1.21519	negative	enammol	pluskal_enammol_5002_O7_id
YCONSFCBJFEUOJ-UHFFFAOYSA-N	YCONSFCBJFEUOJ	Cc1cc(C(=O)NC2(C(=O)O)CC2)cc(F)c1	Cc1cc(C(=O)NC2(C(=O)O)CC2)cc(F)c1	AKOS033458335	AKOS033458335;Z1603607232;1-(3-fluoro-5-methylbenzamido)cyclopropane-1-carboxylic acid	237.080121	1.3716999999999997	both	enammol	pluskal_enammol_5002_O7_id
RAYMXZBXQCGRGX-UHFFFAOYSA-N	RAYMXZBXQCGRGX	O=C(O)c1c2cccnc2ccc1	O=C(O)c1c2cccnc2ccc1	Quinoline-5-carboxylic acid	Quinoline-5-carboxylic acid;7250-53-5;5-Quinolinecarboxylic acid;MFCD00047608;Oprea1_727943;Oprea1_771731;SCHEMBL335469;DTXSID60283135;RAYMXZBXQCGRGX-UHFFFAOYSA-N;HMS1648B15;NSC30045;BBL028017;NSC 30045;NSC-30045;STL247282;AKOS000118021;5-Quinolinecarboxylic acid, AldrichCPR;AB02057;AC-2423;CS-W004029;FS-2576;HY-W004029;NCGC00338036-01;BL002636;SY001019;A9426;AM20070159;BB 0254377;FT-0603707;Q0089;EN300-25521;5-Quinolinecarboxylic acid (6CI,7CI,8CI,9CI);AB01135539-03;J-016886;J-521595;W-203634;F0848-0289;Z210859234	173.047678	1.4498699999999998	positive	enammol	pluskal_enammol_5002_O7_id
MTOAXJFDFRWWSF-UHFFFAOYSA-N	MTOAXJFDFRWWSF	O=C(O)c1nn(C2CCCCC2)cc1	O=C(O)c1nn(C2CCCCC2)cc1	1-cyclohexyl-1H-pyrazole-3-carboxylic acid	1-cyclohexyl-1H-pyrazole-3-carboxylic acid;1177304-20-9;1-cyclohexylpyrazole-3-carboxylic acid;SCHEMBL17489078;CXB30420;AKOS013773901;1-cyclohexyl-1H-pyrazole-3-carboxylicacid;EN300-182188;F2169-0556;Z1230012070	194.105528	2.03179	positive	enammol	pluskal_enammol_5002_O7_id
QCXJFLREQGIACT-UHFFFAOYSA-N	QCXJFLREQGIACT	COc1cc2c(cc1)c(CC(=O)O)co2	COc1cc2c(cc1)c(CC(=O)O)co2	69716-05-8	69716-05-8;2-(6-methoxy-1-benzofuran-3-yl)acetic acid;2-(6-Methoxybenzofuran-3-yl)acetic acid;(6-Methoxy-1-Benzofuran-3-Yl)acetic Acid;Maybridge3_004130;4ddh;MS0;CID736818;Oprea1_614850;SCHEMBL204937;CHEMBL1234470;BDBM36502;QCXJFLREQGIACT-UHFFFAOYSA-N;HMS1442L16;CCG-46960;MFCD02677734;STL195421;AKOS000103491;PS-4406;SDCCGMLS-0066153.P001;IDI1_015517;(6-methoxy-benzofuran-3-yl)-acetic acid;2-(6-methoxybenzofuran-2-yl)acetic acid;AC-26520;CS-0150280;FT-0608709;2-(6-Methoxybenzofuran-3-yl)acetic acid, 3;EN300-06207;2-(6-methoxy-1-benzofuran-3-yl)-acetic acid;AB00721560-01;A836616;J-506172;SR-01000636623-1;2-(6-METHOXY-1-benzo[b]furan-3-YL)ACETIC ACID;BRD-K09331576-001-01-7;Q27463512;Z56943768;2-(6-methoxy-1-benzofuran-3-yl)acetic acid, AldrichCPR	206.057909	1.12296	missing	enammol	pluskal_enammol_5002_O7_id
VHNSOMLGZMGWNH-UHFFFAOYSA-N	VHNSOMLGZMGWNH	CC(C(=O)O)N1CCN(c2c(F)ccc(F)c2)CC1	CC(C(=O)O)N1CCN(c2c(F)ccc(F)c2)CC1	AKOS025449551	AKOS025449551;Z1349402121;2-[4-(2,5-difluorophenyl)piperazin-1-yl]propanoic acid	270.117984	1.1792900000000002	positive	enammol	pluskal_enammol_5002_O7_id
KRYAPUXTSDTMLA-UHFFFAOYSA-N	KRYAPUXTSDTMLA	Cn1cncc1-c1c(C(=O)O)ccc(F)c1	Cn1cncc1-c1c(C(=O)O)ccc(F)c1	EN300-6526732	"EN300-6526732;4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzoic acid;2147609-73-0;4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzoic acid hydrochloride;2253629-54-6;""4-Fluoro-2-(3-methylimidazol-4-yl)benzoic acid;hydrochloride"";EN300-6504892"	220.064806	1.4896699999999998	both	enammol	pluskal_enammol_5002_O7_id
HNVQOJGVNCLRGI-UHFFFAOYSA-N	HNVQOJGVNCLRGI	Cc1nnc(CC(=O)O)s1	Cc1nnc(CC(=O)O)s1	2-(5-Methyl-1,3,4-thiadiazol-2-yl)acetic acid	"2-(5-Methyl-1,3,4-thiadiazol-2-yl)acetic acid;27349-42-4;MFCD20542470;SCHEMBL5545037;AKOS016362789;EN300-23766;2-(5-Methyl-1,3,4-thiadiazol-2-yl)aceticacid;sodium 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetate;1909316-87-5;""sodium;2-(5-methyl-1,3,4-thiadiazol-2-yl)acetate"";SCHEMBL22286589;AT23469;CS-0136246;EN300-247222;sodium2-(5-methyl-1,3,4-thiadiazol-2-yl)acetate"	158.014998	0.3642000000000001	positive	enammol	pluskal_enammol_5002_O8_id
XKTXEVJPJZIGGL-UHFFFAOYSA-N	XKTXEVJPJZIGGL	CC12CC3CC(C1)CC(C(=O)O)(C3)C2	CC12CC3CC(C1)CC(C(=O)O)(C3)C2	3-methyladamantane-1-carboxylic acid	3-methyladamantane-1-carboxylic acid;33649-73-9;NSC143957;Enamine_005961;Oprea1_229400;Oprea1_606214;SCHEMBL301518;DTXSID90301518;XKTXEVJPJZIGGL-UHFFFAOYSA-N;HMS1410O21;3-methyladamantane-1-carboxylicacid;3-methyl-1-adamantanecarboxylic acid;5-methyladamantane-1-carboxylic acid;MFCD00213438;3-methyladaman-tane-1-carboxylic acid;AKOS000521681;AKOS016377053;NSC-143957;IDI1_008196;CS-0230708;VU0513053-1;EN300-105275;(1s,3s,5R,7S)-3-methyladamantane-1-carboxylic acid;Z56762201;F3195-0083	194.13068	2.6775	missing	enammol	pluskal_enammol_5002_O8_id
BAPRUDZDYCKSOQ-PHDIDXHHSA-N	BAPRUDZDYCKSOQ	CC(=O)N1CC(O)CC1C(=O)O	CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O	37712-75-7	37712-75-7;(2R,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid;CHEMBL397352;D-Proline, 1-acetyl-4-hydroxy-, (4R)- (9CI);SCHEMBL3799956;BDBM50476555;AKOS017511883;EN300-158260;(2R,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylicacid;Z1250093582	173.068808	-0.9473	both	enammol	pluskal_enammol_5002_O8_id
NFWGEIBAUICEQY-UHFFFAOYSA-N	NFWGEIBAUICEQY	Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1	Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1	AKOS015375294	AKOS015375294;Z1270059012;3-(3-methylfuran-2-amido)cyclopentane-1-carboxylic acid	237.100108	1.4616999999999998	both	enammol	pluskal_enammol_5002_O8_id
AXUQDVWLGHDPFM-UHFFFAOYSA-N	AXUQDVWLGHDPFM	O=C(O)C1CCCN1C(=O)c1c(Cl)c(F)ccc1	O=C(O)C1CCCN1C(=O)c1c(Cl)c(F)ccc1	AKOS020033990	AKOS020033990;Z1455178066;1-(2-chloro-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid	271.041149	2.1135900000000003	both	enammol	pluskal_enammol_5002_O8_id
GINULFSZEWKUIA-UHFFFAOYSA-N	GINULFSZEWKUIA	Cc1nn(CCO)c(C)c1C(=O)O	Cc1nn(CCO)c(C)c1C(=O)O	1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid	1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;1052561-82-6;1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxylic acid;SCHEMBL19119188;AKOS000137492;CS-0248238;EN300-39458;Z234969411;1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylicacid	184.084792	0.0263099999999995	positive	enammol	pluskal_enammol_5002_O8_id
LAPYIDMXQINFIS-UHFFFAOYSA-N	LAPYIDMXQINFIS	Cn1c(=O)n(CC(=O)O)c2ccccc21	Cn1c(=O)n(CC(=O)O)c2ccccc21	1848-90-4	1848-90-4;(3-Methyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-acetic acid;2-(3-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetic acid;(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid;2-(3-methyl-2-oxobenzimidazol-1-yl)acetic acid;2-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid;CDS1_003817;CBMicro_017321;Cambridge id 5705640;Oprea1_213201;Oprea1_772686;DivK1c_004857;SCHEMBL3581111;DTXSID60354435;LAPYIDMXQINFIS-UHFFFAOYSA-N;BAA84890;2-(3-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)aceticacid;BBL025651;CCG-13108;MFCD00850016;STL381754;AKOS000296771;1-methyl-3-carboxymethylbenzimidazolone;FS-2507;BIM-0017284.P001;CS-0037809;EU-0002825;FT-0677634;EN300-26603;A880755;SR-01000412144;SR-01000412144-1;BRD-K05909858-001-01-3;F0722-3189;Z227266274;(3-methyl-2-oxo-2,3-dihydrobenzoimidazol-1-yl)acetic acid;(3-methyl-2-oxo-2,3-dihydro-1h-benzo[d]imidazol-1-yl)acetic acid;(3-Methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid, AldrichCPR;(3-METHYL-2-OXO-2,3-DIHYDRO-1H-BENZIMIDAZOL-1-YL)ACETICACID	206.069142	0.8960699999999999	both	enammol	pluskal_enammol_5002_O8_id
HRAZJYRYYFOCNQ-UHFFFAOYSA-N	HRAZJYRYYFOCNQ	Cc1nc2cc(F)cc(C(=O)O)c2nc1C	Cc1nc2cc(F)cc(C(=O)O)c2nc1C	7-fluoro-2,3-dimethylquinoxaline-5-carboxylic acid	7-fluoro-2,3-dimethylquinoxaline-5-carboxylic acid;1193388-35-0;AKOS034541851;NCGC00325983-01;EN300-50229;AB01321122-02;7-fluoro-2,3-dimethylquinoxaline-5-carboxylicacid;Z600419546	220.064806	1.49139	positive	enammol	pluskal_enammol_5002_O8_id
AUJMRONEMHYYBH-UHFFFAOYSA-N	AUJMRONEMHYYBH	Cc1nn(-c2ccc(F)cc2)cc1C(=O)O	Cc1nn(-c2ccc(F)cc2)cc1C(=O)O	288251-56-9	288251-56-9;1-(4-FLUOROPHENYL)-3-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;starbld0023748;SCHEMBL6052337;AUJMRONEMHYYBH-UHFFFAOYSA-N;AKOS009112491;CS-0262222;EN300-817903;Z228582462	220.064806	1.71859	positive	enammol	pluskal_enammol_5002_O9_id
MGOUENCSVMAGSE-UHFFFAOYSA-N	MGOUENCSVMAGSE	NC(C(=O)O)c1cc(Cl)ccc1	NC(C(=O)O)c1cc(Cl)ccc1	7292-71-9	"7292-71-9;2-amino-2-(3-chlorophenyl)acetic acid;Amino-(3-chloro-phenyl)-acetic acid;amino(3-chlorophenyl)acetic acid;amino-(3-chlorophenyl)acetic acid;DL-(3-Chlorophenyl)glycine;DL-2-(3-Chlorophenyl)glycine;Amino-(3-chloro-phenyl)acetic acid;CHEMBL204655;(R)-2-(3-Chlorophenyl)glycine;MFCD00049326;29884-14-8;dl-3-chlorophenylglycine;D-(-)-alpha-Amino-3-chlorophenylacetic acid;Glycine, 2-(m-chlorophenyl)-,D-;NSC154922;SCHEMBL3623486;AMY2955;amino(3-chloro-phenyl)acetic acid;MGOUENCSVMAGSE-UHFFFAOYSA-N;Amino-(3-chlorophenyl)-acetic acid;BCP19872;BDBM50179731;STK136718;AKOS000177358;AKOS016045329;AB02088;AB16236;AB88357;CS-W002236;DS-1566;HY-W002236;NSC-154922;PD180287;SY028540;A9452;BB 0249639;FT-0630253;FT-0695413;EN300-70098;Q-102257;F2167-0078;Z317024654;""2-amino-2-(3-chlorophenyl)acetic acid;(3-Chlorophenyl)glycine;DL-2-(3-Chlorophenyl)glycine"""	185.024356	1.36969	missing	enammol	pluskal_enammol_5002_O9_id
ZQAREAJRBFNQEW-UHFFFAOYSA-N	ZQAREAJRBFNQEW	CN1CC(=O)Nc2c1ccc(C(=O)O)c2	CN1CC(=O)Nc2c1ccc(C(=O)O)c2	1-methyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid	1-methyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid;450368-34-0;1-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic Acid;SCHEMBL3803421;CHEMBL1735787;DTXSID301179130;HMS1912H10;MFCD03830308;AKOS002131009;NCGC00139390-01;SY176811;EN300-51180;D87042;K783-4691;F0920-6972;Z381403598;1-methyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylicacid;1,2,3,4-Tetrahydro-1-methyl-3-oxo-6-quinoxalinecarboxylic acid	206.069142	-0.0428300000000002	missing	enammol	pluskal_enammol_5002_O9_id
SUETYXKNGRYXIQ-UHFFFAOYSA-N	SUETYXKNGRYXIQ	O=C(O)c1cnc(-c2cocc2)s1	O=C(O)c1cnc(-c2cocc2)s1	2-(furan-3-yl)-1,3-thiazole-5-carboxylic acid	2-(furan-3-yl)-1,3-thiazole-5-carboxylic acid;1333946-90-9;AKOS012507032;EN300-83092;2-(furan-3-yl)-1,3-thiazole-5-carboxylicacid;Z1098234608	194.999014	1.66657	both	enammol	pluskal_enammol_5002_O9_id
BTRMSWZRDKORIF-UHFFFAOYSA-N	BTRMSWZRDKORIF	O=C(O)CNc1nc(C(F)(F)F)nc2ccccc12	O=C(O)CNc1nc(C(F)(F)F)nc2ccccc12	2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}acetic acid	2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}acetic acid;927969-20-8;(2-TRIFLUOROMETHYL-QUINAZOLIN-4-YLAMINO)-ACETIC ACID;2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid;CHEMBL4554195;CMB96920;MFCD08758419;AKOS000303015;CS-0222426;EN300-111093;(2-Trifluoromethylquinazolin-4-ylamino)acetic acid;BRD-K18247749-001-01-6;Z94802838;2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}aceticacid	271.056861	1.2813600000000005	both	enammol	pluskal_enammol_5002_O9_id
GUKUWPKZHJMRJT-UHFFFAOYSA-N	GUKUWPKZHJMRJT	COCc1noc(C(=O)O)n1	COCc1noc(C(=O)O)n1	SCHEMBL1326830	"SCHEMBL1326830;EN300-1704455;3-(methoxymethyl)-1,2,4-oxadiazole-5-carboxylic acid;1784028-94-9;potassium 3-(methoxymethyl)-1,2,4-oxadiazole-5-carboxylate;2230803-18-4;""Potassium;3-(methoxymethyl)-1,2,4-oxadiazole-5-carboxylate"";EN300-2009022"	158.032757	-0.19522	missing	enammol	pluskal_enammol_5002_O9_id
BAPRUDZDYCKSOQ-NTSWFWBYSA-N	BAPRUDZDYCKSOQ	CC(=O)N1CC(O)CC1C(=O)O	CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	(2R,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid	(2R,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid;106564-72-1;77449-97-9;D-Proline, 1-acetyl-4-hydroxy-, (4S)-rel- (9CI);SCHEMBL3780150;AKOS026744790;EN300-158274;EN300-28271147;Z1262515248;rac-(2R,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid;rel-(2R,4S)-1-Acetyl-4-hydroxypyrrolidine-2-carboxylic acid;rel-(2R,4S)-1-Acetyl-4-hydroxypyrrolidine-2-carboxylicacid	173.068808	-0.9473	both	enammol	pluskal_enammol_5002_O9_id
ASZUZBCUWWZMGX-UHFFFAOYSA-N	ASZUZBCUWWZMGX	Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1	Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1	AKOS005919708	AKOS005919708;Z364350900;1-(2-methylfuran-3-amido)cyclopentane-1-carboxylic acid	237.100108	1.6058	both	enammol	pluskal_enammol_5002_O9_id
JFKQKQVXRVGXGC-UHFFFAOYSA-N	JFKQKQVXRVGXGC	O=C(O)CCn1cc(Cl)cn1	O=C(O)CCn1cc(Cl)cn1	3-(4-chloro-1H-pyrazol-1-yl)propanoic acid	3-(4-chloro-1H-pyrazol-1-yl)propanoic acid;913839-78-8;3-(4-chloropyrazol-1-yl)propanoic Acid;MFCD03419657;SCHEMBL3585259;DTXSID70426995;BBL016013;STK312202;AKOS000308333;AT25144;VS-05100;EN300-51185;Z625454300	174.019605	1.0112	both	enammol	pluskal_enammol_5002_O10_id
GELCNJDITWBJJG-UHFFFAOYSA-N	GELCNJDITWBJJG	CC(C)Cc1nc(C(=O)O)cs1	CC(C)Cc1nc(C(=O)O)cs1	2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid	2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid;386730-36-5;SCHEMBL1246613;GELCNJDITWBJJG-UHFFFAOYSA-N;2-Isobutylthiazole-4-carboxylic acid;STL451480;AKOS009309574;EN300-59472;2-(2-methylpropyl)-1,3-thiazole-4-carboxylicacid;Z381402830	185.05105	1.93038	positive	enammol	pluskal_enammol_5002_O10_id
SRKAYPNQWBNHTG-UHFFFAOYSA-N	SRKAYPNQWBNHTG	CCn1c(=O)[nH]c2c1cc(C(=O)O)cc2	CCn1c(=O)[nH]c2c1cc(C(=O)O)cc2	1547093-99-1	1547093-99-1;3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid;3-ethyl-2-oxo-1H-benzimidazole-5-carboxylic acid;SCHEMBL21839442;AKOS021102488;EN300-262660;Z1543425230;3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylicacid	206.069142	1.46446	negative	enammol	pluskal_enammol_5002_O10_id
XVIVXZZHTYSUOX-UHFFFAOYSA-N	XVIVXZZHTYSUOX	O=C(O)c1cnc2scc(-c3ccccc3)n2c1=O	O=C(O)c1cnc2scc(-c3ccccc3)n2c1=O	446829-29-4	446829-29-4;5-oxo-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;5-oxo-3-phenyl-5H-pyrimido[2,1-b][1,3]thiazole-6-carboxylic acid;5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;C13H8N2O3S;AKOS000111443;BB 0238576;CS-0251438;EN300-54756;Z316122204;5-oxo-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylicacid;5-Oxo-3-phenyl-5H-thiazolo[3,2-a]pyrimidine- 6-carboxylic acid	272.025563	2.3721500000000004	positive	enammol	pluskal_enammol_5002_O10_id
UAAGUSBYBOKQCT-UHFFFAOYSA-N	UAAGUSBYBOKQCT	O=C(O)C1CC1c1cc2c(cc1)OCCO2	O=C(O)C1CC1c1cc2c(cc1)OCCO2	2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid	2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid;1157698-08-2;AKOS009997020;NS-02647;EN300-87979;Z450468480;2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylicacid	220.073559	0.6663700000000001	positive	enammol	pluskal_enammol_5002_O10_id
MRYQHECIEBLERJ-NKWVEPMBSA-N	MRYQHECIEBLERJ	O=C(O)CC1CCCCC1O	O=C(O)C[C@@H]1CCCC[C@H]1O	2-[(1S,2R)-2-hydroxycyclohexyl]acetic acid	2-[(1S,2R)-2-hydroxycyclohexyl]acetic acid;884048-54-8;2-((1S,2R)-2-Hydroxycyclohexyl)acetic acid;SCHEMBL4112859;DTXSID101278261;AKOS026744885;(1S,2R)-2-Hydroxycyclohexaneacetic acid;2-[(1S,2R)-2-hydroxycyclohexyl]aceticacid;CS-0356168;EN300-193106;Z1262514098	158.094294	1.0122	negative	enammol	pluskal_enammol_5002_O10_id
FUQOTYRCMBZFOL-UHFFFAOYSA-N	FUQOTYRCMBZFOL	O=C(O)c1cc2c(ccc(Cl)c2)[nH]1	O=C(O)c1cc2c(ccc(Cl)c2)[nH]1	5-Chloroindole-2-carboxylic acid	5-Chloroindole-2-carboxylic acid;10517-21-2;5-Chloro-1H-indole-2-carboxylic acid;5-Chloroindole-2-carboxylate;1H-Indole-2-carboxylic acid, 5-chloro-;EINECS 234-050-1;MFCD00005613;BRN 0153229;Spectrum_000183;SpecPlus_000670;Spectrum2_000513;Spectrum3_000783;Spectrum4_001044;Spectrum5_001833;Biomol-NT_000198;2-Carboxy-5-chloro-indole;NCIOpen2_000893;5-chloroindolecarboxylic acid;Oprea1_643267;BSPBio_002486;KBioGR_001308;KBioSS_000663;MLS002207052;CHEMBL23906;DivK1c_006766;SCHEMBL720582;SPECTRUM1502057;SPBio_000465;BPBio1_001228;KBio1_001710;KBio2_000663;KBio2_003231;KBio2_005799;KBio3_001706;5-chloro-2-indolecarboxylic acid;5-chloroindole-2-carboxylic-acid;DTXSID60146993;CHEBI:107646;5-chloro indole-2-carboxylic acid;5-chloro-indole-2-carboxylic acid;BCP15099;NSC75651;5chloro-1H-indole-2-carboxylic acid;BBL001474;BDBM50498197;CCG-39574;CL3504;NSC 75651;NSC-75651;STK287956;5-Chloro-1H-indole-2-carboxylicacid;5-chloro-indole-2-carbo--xylic acid;5-Chloro-1H-indol-2-carboxylic acid;AKOS000137114;AC-8793;CG-0517;CS-W007385;SB14728;5-chloro-1 H-indole-2-carboxylic acid;5-Chloroindole-2-carboxylic acid, 98%;NCGC00095877-01;NCGC00095877-02;NCGC00095877-03;BP-11766;LS-82555;SMR001306706;SY004252;A1974;AM20061127;BB 0248943;C1868;FT-0620319;EN300-28911;C-4500;C-4520;BRD-K57244822-001-03-1;Q27185969;Z235363065;3ZB	195.008706	2.03637	negative	enammol	pluskal_enammol_5002_O10_id
QBCXRTXSLAWIDT-UHFFFAOYSA-N	QBCXRTXSLAWIDT	COC1(c2ncc(C(=O)O)cc2)CCOCC1	COC1(c2ncc(C(=O)O)cc2)CCOCC1	6-(4-Methoxyoxan-4-yl)pyridine-3-carboxylic acid	6-(4-Methoxyoxan-4-yl)pyridine-3-carboxylic acid;2253641-21-1;EN300-1722196;Z3247777510	237.100108	1.32248	both	enammol	pluskal_enammol_5002_O10_id
WTNFOIQEOSAJAG-UHFFFAOYSA-N	WTNFOIQEOSAJAG	CC(C(=O)O)n1cc(Cl)cn1	CC(C(=O)O)n1cc(Cl)cn1	2-(4-chloro-1H-pyrazol-1-yl)propanoic acid	2-(4-chloro-1H-pyrazol-1-yl)propanoic acid;51363-82-7;2-(4-chloropyrazol-1-yl)propanoic acid;2-(4-Chloro-pyrazol-1-yl)-propionic acid;MLS000716714;MFCD04969792;SMR000278231;CHEMBL1723171;SCHEMBL15322283;BDBM56644;cid_6485374;DTXSID50424510;HMS1699G14;HMS2630F19;STK312550;AKOS000309909;2-(4-chloro-1-pyrazolyl)propanoic acid;2-(4-chloropyrazol-1-yl)propionic acid;LS-04175;2-(4-chloranylpyrazol-1-yl)propanoic acid;2-(4-chloro-1H-pyrazol-1-yl)propanoicacid;BB 0258852;CS-0216537;FT-0683717;EN300-50260;2-(4-chloro-pyrazol-1-yl)-propionic acid, AldrichCPR;Z600424720	174.019605	1.1821000000000002	negative	enammol	pluskal_enammol_5002_O11_id
OVSIITLIIHGESH-UHFFFAOYSA-N	OVSIITLIIHGESH	Cc1noc(C(F)(F)F)c1C(=O)O	Cc1noc(C(F)(F)F)c1C(=O)O	193952-09-9	193952-09-9;3-methyl-5-(trifluoromethyl)isoxazole-4-carboxylic acid;3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid;3-Methyl-5-trifluoromethyl-isoxazole-4-carboxylic acid;C6H4F3NO3;3-methyl-5-(trifluoromethyl)-4-isoxazolecarboxylic acid;Maybridge3_006436;SCHEMBL1571839;4-Isoxazolecarboxylic acid, 3-methyl-5-(trifluoromethyl)-;DTXSID30379630;OVSIITLIIHGESH-UHFFFAOYSA-N;HMS1449E12;CCG-56562;MFCD00207879;STK352936;AKOS005442003;SB34816;IDI1_017823;CS-0341814;EN300-90883;SR-01000645507-1;3-methyl-5-(trifluoromethyl)isoxazole-4-carboxylicacid;Z1201619774;3-methyl-5-(trifluoromethyl)isoxazole-4-carboxylic acid, AldrichCPR	195.014328	1.5358900000000004	negative	enammol	pluskal_enammol_5002_O11_id
RQFVEAIRYQPUCC-UHFFFAOYSA-N	RQFVEAIRYQPUCC	CC(=O)NC1CCC(C(=O)O)CC1	CC(=O)NC1CCC(C(=O)O)CC1	4-acetamidocyclohexane-1-carboxylic acid	4-acetamidocyclohexane-1-carboxylic acid;cis-4-Acetamidocyclohexanecarboxylic acid;102390-34-1;90942-88-4;(1R,4r)-4-acetamidocyclohexane-1-carboxylic acid;845506-93-6;(1s,4s)-4-acetamidocyclohexane-1-carboxylic acid;starbld0016084;SCHEMBL680707;SCHEMBL680708;SCHEMBL20002097;SCHEMBL24754778;RQFVEAIRYQPUCC-UHFFFAOYSA-N;CEA39034;AKOS010027220;cis-4-Acetamidocyclohexane-1-carboxylic acid;CS-0143864;CS-0143865;CS-0143866;cis-4-Aminocyclohexanecarboxylic acid, N-acetyl;EN300-188222;EN300-883104;trans-4-Acetamidocyclohexane-1-carboxylic acid;EN300-1657491;rac-(1R,4R)-4-Acetamidocyclohexane-1-carboxylic acid;Z1262518864;Z1262518865	185.105193	0.7659	both	enammol	pluskal_enammol_5002_O11_id
PHSCUPGANSHXNN-UHFFFAOYSA-N	PHSCUPGANSHXNN	CN(C)c1nc2cccc(C(=O)O)c2o1	CN(C)c1nc2cccc(C(=O)O)c2o1	2-(Dimethylamino)-1,3-benzoxazole-7-carboxylic acid	2-(Dimethylamino)-1,3-benzoxazole-7-carboxylic acid;1552568-25-8;EN300-7425282;Z2732877181	206.069142	0.7282600000000001	positive	enammol	pluskal_enammol_5002_O11_id
IHVOMWXXVTYVBQ-UHFFFAOYSA-N	IHVOMWXXVTYVBQ	CC(CC1CCCO1)C(=O)O	CC(CC1CCCO1)C(=O)O	2-methyl-3-(oxolan-2-yl)propanoic Acid	2-methyl-3-(oxolan-2-yl)propanoic Acid;32933-13-4;SCHEMBL1716534;AKOS011841107;2-methyl-3-(oxolan-2-yl)propanoicAcid;2-methyl-3-(tetrahydrofuryl)propionic acid;CS-0245165;2-methyl-3-tetrahydro-2-furanylpropanoic acid;EN300-300587;2-methyl-3-tetrahydro-furan-2-yl-propionic acid;F8883-1440	158.094294	1.2762	positive	enammol	pluskal_enammol_5002_O11_id
OAZNNWXXNNDJOU-UHFFFAOYSA-N	OAZNNWXXNNDJOU	Cc1nccc(NC(=O)C2(C(=O)O)CC2)c1	Cc1nccc(NC(=O)C2(C(=O)O)CC2)c1	1524764-23-5	1524764-23-5;1-[(2-methylpyridin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid;1-((2-Methylpyridin-4-yl)carbamoyl)cyclopropane-1-carboxylic acid;AKOS017793202;CS-0235328;EN300-155301;Z1317622966	220.084792	0.7579999999999995	positive	enammol	pluskal_enammol_5002_O11_id
FCWAVDTVTAWOLS-UHFFFAOYSA-N	FCWAVDTVTAWOLS	Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1	Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1	AKOS006177861	AKOS006177861;Z1095314232;3-methyl-1-(5-methylfuran-2-carbonyl)pyrrolidine-3-carboxylic acid	237.100108	1.4154	both	enammol	pluskal_enammol_5002_O11_id
ZRHMDQUKNIIXGF-UHFFFAOYSA-N	ZRHMDQUKNIIXGF	Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1	Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1	3-(2-Methylthiazole-4-carboxamido)tetrahydrothiophene-3-carboxylic acid	3-(2-Methylthiazole-4-carboxamido)tetrahydrothiophene-3-carboxylic acid;AKOS014534085;CS-0288299;Z1258925073;1496715-54-8;3-(2-methyl-1,3-thiazole-4-amido)thiolane-3-carboxylic acid	272.028934	1.0322	both	enammol	pluskal_enammol_5002_O11_id
REVYTXLGZSYHEG-UHFFFAOYSA-N	REVYTXLGZSYHEG	O=C(O)c1cc(N2CCNC2=O)ccc1	O=C(O)c1cc(N2CCNC2=O)ccc1	3-(2-oxoimidazolidin-1-yl)benzoic acid	3-(2-oxoimidazolidin-1-yl)benzoic acid;884504-86-3;3-(2-OXO-IMIDAZOLIDIN-1-YL)-BENZOIC ACID;3-(2-OXO-1-IMIDAZOLIDINYL)BENZOIC ACID;SCHEMBL12169427;DTXSID20649314;MFCD05864567;STK500796;AKOS005172329;3-(2-oxoimidazolidin-1-yl)benzoicacid;AS-8263;FT-0679552;EN300-39777;AB01000929-01;A862183;F1902-0091;Z336028208	206.069142	0.4790799999999998	positive	enammol	pluskal_enammol_5002_O12_id
VZCAPDCBGHRAFS-UHFFFAOYSA-N	VZCAPDCBGHRAFS	Cc1cc(-n2c(C)cc(C(=O)O)c2C)no1	Cc1cc(-n2c(C)cc(C(=O)O)c2C)no1	2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylic acid	2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylic acid;855991-76-3;2,5-dimethyl-1-(5-methylisoxazol-3-yl)-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylic Acid;MFCD07313021;AKOS000118272;CS-0233778;EN300-13604;AB00733902-01;Z90667564;2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylicacid;2,5-Dimethyl-1-(5-methylisoxazol-3-yl)-1H-pyrrole-3-carboxylic acid, AldrichCPR	220.084792	1.67991	positive	enammol	pluskal_enammol_5002_O12_id
LVUDEWHCTFCURS-UHFFFAOYSA-N	LVUDEWHCTFCURS	Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1	Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1	1-[(1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylic acid	1-[(1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylic acid;940271-54-5;1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid;AKOS009128669;EN300-27820;Z235346987;1-[(1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylicacid	272.083078	0.4023899999999995	both	enammol	pluskal_enammol_5002_O12_id
RUTFSUOGFWWRBL-UHFFFAOYSA-N	RUTFSUOGFWWRBL	O=C(O)C1NCCC1C1CCCO1	O=C(O)C1NCCC1C1CCCO1	3-(Oxolan-2-yl)pyrrolidine-2-carboxylic acid	"3-(Oxolan-2-yl)pyrrolidine-2-carboxylic acid;1864014-79-8;3-(Oxolan-2-yl)pyrrolidine-2-carboxylicacid;EN300-221171;3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid hydrochloride;1864014-80-1;""3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid;hydrochloride"";AKOS033816264;EN300-226687;3-(oxolan-2-yl)pyrrolidine-2-carboxylicacidhydrochloride;Z2235681284"	185.105193	0.2280999999999997	positive	enammol	pluskal_enammol_5002_O12_id
MUCHPEWZKWNIEW-UHFFFAOYSA-N	MUCHPEWZKWNIEW	Cc1nc(C(F)(F)F)c(C(=O)O)o1	Cc1nc(C(F)(F)F)c(C(=O)O)o1	499766-90-4	499766-90-4;2-methyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;2-Methyl-4-(trifluoromethyl)oxazole-5-carboxylic acid;5-Oxazolecarboxylic acid, 2-methyl-4-(trifluoromethyl)-;MUCHPEWZKWNIEW-UHFFFAOYSA-N;AKOS023404044;AT29270;EN300-176344;2-Methyl-4-(trifluoromethyl)oxazole-5-carboxylicacid	195.014328	1.53589	negative	enammol	pluskal_enammol_5002_O12_id
MXDRWALJNSNSOQ-UHFFFAOYSA-N	MXDRWALJNSNSOQ	CCc1c(Cl)c(C(=O)O)n[nH]1	CCc1c(Cl)c(C(=O)O)n[nH]1	4-chloro-3-ethyl-1H-pyrazole-5-carboxylic acid	4-chloro-3-ethyl-1H-pyrazole-5-carboxylic acid;158668-22-5;4-chloro-5-ethyl-1H-pyrazole-3-carboxylic acid;SCHEMBL9617959;AKOS011067938;AKOS022476811;AS-67115;CS-0308525;4-chloro-3-ethyl-1H-pyrazole-5-carboxylicacid;EN300-123294;W19700;Z855784308	174.019605	1.21428	both	enammol	pluskal_enammol_5002_O12_id
MRYQHECIEBLERJ-RQJHMYQMSA-N	MRYQHECIEBLERJ	O=C(O)CC1CCCCC1O	O=C(O)C[C@H]1CCCC[C@@H]1O	2-[(1R,2S)-2-hydroxycyclohexyl]acetic acid	2-[(1R,2S)-2-hydroxycyclohexyl]acetic acid;75364-90-8;2-((1R,2S)-2-Hydroxycyclohexyl)acetic acid;5426-58-4;Cyclohexaneacetic acid, 2-hydroxy-, (1R-trans)-;SCHEMBL4112857;AKOS026742500;2-[(1R,2S)-2-hydroxycyclohexyl]aceticacid;EN300-192872	158.094294	1.0122	missing	enammol	pluskal_enammol_5002_O12_id
DQDIMSKNJXFVRP-UHFFFAOYSA-N	DQDIMSKNJXFVRP	O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1	O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1	AKOS026187357	AKOS026187357;EN300-14384586;Z1614717121;1-(octahydro-1H-isoindole-2-carbonyl)cyclopropane-1-carboxylic acid;1572730-48-3	237.136493	1.4997999999999996	both	enammol	pluskal_enammol_5002_O12_id
GPPBORVXLHFQLL-UHFFFAOYSA-N	GPPBORVXLHFQLL	CC1CCC(O)(C(=O)O)CC1	CC1CCC(O)(C(=O)O)CC1	1-hydroxy-4-methylcyclohexane-1-carboxylic acid	1-hydroxy-4-methylcyclohexane-1-carboxylic acid;41248-15-1;1-hydroxy-4-methylcyclohexanecarboxylic acid;SCHEMBL3529212;MFCD14601959;AKOS010487145;BS-12432;1-hydroxy-4-methylcyclohexanecarboxylicacid;CS-0222482;EN300-111302;Z787969972	158.094294	1.0122	negative	enammol	pluskal_enammol_5002_O13_id
PHPUKMOMHABFFK-UHFFFAOYSA-N	PHPUKMOMHABFFK	O=C(O)c1c2CNCCc2c(F)cc1	O=C(O)c1c2CNCCc2c(F)cc1	1989671-39-7	"1989671-39-7;5-Fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid;EN300-300876;5-Fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylicacid;5-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid hydrochloride;1989671-40-0;""5-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid;hydrochloride"";AKOS033948833;EN300-306688;Z2575039693;5-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylicacidhydrochloride"	195.069557	1.00547	positive	enammol	pluskal_enammol_5002_O13_id
YWZWNDCJUFFVLP-UHFFFAOYSA-N	YWZWNDCJUFFVLP	CC(C)CN1CC(C(=O)O)CC1=O	CC(C)CN1CC(C(=O)O)CC1=O	1-isobutyl-5-oxopyrrolidine-3-carboxylic acid	1-isobutyl-5-oxopyrrolidine-3-carboxylic acid;773865-07-9;1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid;1-Isobutyl-5-oxo-pyrrolidine-3-carboxylic acid;MFCD04989714;MLS000716500;SMR000278017;1-Isobutyl-5-oxo-3-pyrrolidinecarboxylic acid;Opera_ID_926;ChemDiv3_007141;SCHEMBL688492;CHEMBL1545097;DTXSID70406474;HMS1493E13;HMS2655P14;BBL011695;STK726318;AKOS000138050;AKOS016042118;CCG-120939;IDI1_025051;NCGC00177933-01;VS-03011;1-isobutyl-5-oxopyrrolidine-3-carboxylicacid;BB 0217795;CS-0117374;FT-0683442;EN300-33340;A865270;BRD-A95750487-001-01-3;Z111496002	185.105193	0.5754999999999997	both	enammol	pluskal_enammol_5002_O13_id
ZGZXVMWVZJUGBM-UHFFFAOYSA-N	ZGZXVMWVZJUGBM	CCn1ncc(Cl)c1C(=O)O	CCn1ncc(Cl)c1C(=O)O	4-Chloro-1-ethyl-1H-pyrazole-5-carboxylic acid	4-Chloro-1-ethyl-1H-pyrazole-5-carboxylic acid;400756-39-0;4-Chloro-2-ethyl-2H-pyrazole-3-carboxylic acid;4-chloro-2-ethylpyrazole-3-carboxylic acid;MFCD02090839;SCHEMBL1431393;DTXSID50343434;BBL015814;STK301312;AKOS000302359;FS-1384;4-chloro-2-ethyl-pyrazole-3-carboxylic acid;FT-0698383;EN300-83474;4-Chloro-1-ethyl-1H-pyrazole-5-carboxylicacid;F30590;Pyrazole-5-carboxylic acid, 4-chloro-1-ethyl-;A854013;4-Chloro-1-ethyl-1H-pyrazole-5-carboxylic acid #;Z275169946	174.019605	1.19989	negative	enammol	pluskal_enammol_5002_O13_id
SMNCRCZGFVBMJT-UHFFFAOYSA-N	SMNCRCZGFVBMJT	Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)O	Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)O	2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid	2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid;1005584-35-9;2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid;2-(4-Chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)propanoic acid;MFCD03419700;SMNCRCZGFVBMJT-UHFFFAOYSA-N;BBL038960;STK312784;AKOS000308207;LS-06457;CS-0217745;EN300-83599;2-(4-chloro-3-difluoromethyl-5-methylpyrazol-1-yl)propanoic acid;2-(4-Chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)propanoicacid	238.032062	2.3187	negative	enammol	pluskal_enammol_5002_O13_id
SXVYAOLQOXWZLQ-UHFFFAOYSA-N	SXVYAOLQOXWZLQ	O=C(O)c1c(C(F)(F)F)n(-c2ccc(F)cc2)nc1	O=C(O)c1c(C(F)(F)F)n(-c2ccc(F)cc2)nc1	618070-62-5	618070-62-5;1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;5-(trifluoromethyl)-1-(4-fluorophenyl)-1h-pyrazole-4-carboxylic acid;1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic Acid;1-(4-Fluoro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;SCHEMBL2856265;DTXSID90407862;SXVYAOLQOXWZLQ-UHFFFAOYSA-N;MFCD03934807;AKOS000263812;AS-72399;CS-0060248;EN300-28259;W18890;Z241107242;1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	274.03654	2.4289700000000005	negative	enammol	pluskal_enammol_5002_O13_id
GKRUPQCGSGTQDB-UHFFFAOYSA-N	GKRUPQCGSGTQDB	Cn1c(=O)n(CCC(=O)O)c2ccccc21	Cn1c(=O)n(CCC(=O)O)c2ccccc21	75655-45-7	75655-45-7;3-(3-Methyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propionic acid;3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid;3-(3-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propanoic acid;3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid;MLS000077633;3-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoic acid;SCHEMBL1520129;CHEMBL1377666;DTXSID601184528;HMS2318B09;STK618703;AKOS000300043;NCGC00019846-01;NCGC00019846-02;NCGC00019846-03;SMR000034862;CS-0243266;EN300-26171;SR-01000001752;SR-01000001752-2;Z220639078;2,3-Dihydro-3-methyl-2-oxo-1H-benzimidazole-1-propanoic acid;3-(3-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propanoicacid	220.084792	1.2861699999999998	positive	enammol	pluskal_enammol_5002_O13_id
UUTYZAHFDNOXIF-UHFFFAOYSA-N	UUTYZAHFDNOXIF	O=C1CC(C(=O)O)(c2ccccn2)CN1	O=C1CC(C(=O)O)(c2ccccn2)CN1	1522612-65-2	"1522612-65-2;5-Oxo-3-(pyridin-2-yl)pyrrolidine-3-carboxylic acid;EN300-221385;5-Oxo-3-(pyridin-2-yl)pyrrolidine-3-carboxylicacid;sodium 5-oxo-3-(pyridin-2-yl)pyrrolidine-3-carboxylate;1864060-95-6;""sodium;5-oxo-3-pyridin-2-ylpyrrolidine-3-carboxylate"";C10H9N2NaO3;EN300-243367;sodium5-oxo-3-(pyridin-2-yl)pyrrolidine-3-carboxylate;Z2235409310"	206.069142	-0.1308099999999998	missing	enammol	pluskal_enammol_5002_O13_id
QXEGEYHKNDAFAW-UHFFFAOYSA-N	QXEGEYHKNDAFAW	Cc1cc(C(=O)O)c2c(C(C)C)noc2n1	Cc1cc(C(=O)O)c2c(C(C)C)noc2n1	6-methyl-3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid	6-methyl-3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid;953891-44-6;6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid;SCHEMBL17267912;AKOS000143066;EN300-56048;Z240122242;6-methyl-3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylicacid	220.084792	1.76027	both	enammol	pluskal_enammol_5002_O14_id
DYGFATZRJSYKSW-UHFFFAOYSA-N	DYGFATZRJSYKSW	O=C(O)c1cc(F)cc2c1CNCC2	O=C(O)c1cc(F)cc2c1CNCC2	1955524-34-1	"1955524-34-1;6-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid;EN300-263687;6-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylicacid;6-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid hydrochloride;1955524-35-2;""6-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid;hydrochloride"";AKOS033931995;EN300-298530;Z2503739113;6-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylicacidhydrochloride"	195.069557	1.00547	positive	enammol	pluskal_enammol_5002_O14_id
AOJXLWLOLXBHKZ-UHFFFAOYSA-N	AOJXLWLOLXBHKZ	CC(CC(=O)O)N1CCCCC1=O	CC(CC(=O)O)N1CCCCC1=O	3-(2-oxopiperidin-1-yl)butanoic acid	3-(2-oxopiperidin-1-yl)butanoic acid;1094630-83-7;3-(2-oxopiperidin-1-yl)butanoicacid;AKOS009400039;|A-Methyl-2-oxo-1-piperidinepropanoic acid;CS-0235543;EN300-157943;Z398990438	185.105193	0.8620999999999999	positive	enammol	pluskal_enammol_5002_O14_id
UHYQXGQALYJYRL-UHFFFAOYSA-N	UHYQXGQALYJYRL	Cc1cc(C(=O)O)nn1-c1c(F)cccc1F	Cc1cc(C(=O)O)nn1-c1c(F)cccc1F	1-(2,6-difluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid	1-(2,6-difluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid;1797933-78-8;1-(2,6-difluorophenyl)-5-methylpyrazole-3-carboxylic acid;AKOS033593526;EN300-170198;Z1778530840;1-(2,6-difluorophenyl)-5-methyl-1H-pyrazole-3-carboxylicacid	238.055384	1.85769	positive	enammol	pluskal_enammol_5002_O14_id
LBRQCZDIBRDJLZ-UHFFFAOYSA-N	LBRQCZDIBRDJLZ	O=C(O)C1CC2COCC(C1)C2(F)F	O=C(O)C1CC2COCC(C1)C2(F)F	9,9-Difluoro-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid	9,9-Difluoro-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid;2361767-85-1;EN300-6745331;Z3495136198	206.075451	1.3789000000000002	missing	enammol	pluskal_enammol_5002_O14_id
RRDPWAPIJGSANI-UHFFFAOYSA-N	RRDPWAPIJGSANI	O=C(O)C(O)C1CCCCC1	O=C(O)C(O)C1CCCCC1	2-cyclohexyl-2-hydroxyacetic acid	2-cyclohexyl-2-hydroxyacetic acid;4442-94-8;cyclohexyl(hydroxy)acetic acid;cyclohexylglycolic acid;Cyclohexyl-hydroxy-acetic acid;MFCD00068380;s-(+)-hexahydromandelic acid;Cyclohexaneglycolic acid;Hydroxycyclohexylacetic acid;MFCD00009824;2-CYCLOHEXYLGLYCOLIC ACID;hexahydromandelic acid;cyclohexylhydroxyacetic acid;SCHEMBL67018;CHEMBL3247391;2-cyclohexyl-2-hydroxyaceticacid;DTXSID50297448;RRDPWAPIJGSANI-UHFFFAOYSA-N;NSC116020;AKOS009104143;NSC-116020;SB45312;BS-12436;racemic 2-cyclohexyl-2-hydroxyacetic acid;SY122071;SY143667;FT-0640176;FT-0640757;EN300-114552;F71742;AN-584/41149791;Z788000630	158.094294	1.0122	negative	enammol	pluskal_enammol_5002_O14_id
ABUPYBBLLDSUMF-UHFFFAOYSA-N	ABUPYBBLLDSUMF	CCn1cc(Cl)c(C(=O)O)n1	CCn1cc(Cl)c(C(=O)O)n1	4-Chloro-1-ethyl-1H-pyrazole-3-carboxylic acid	4-Chloro-1-ethyl-1H-pyrazole-3-carboxylic acid;512810-20-7;4-chloro-1-ethylpyrazole-3-carboxylic acid;MFCD02090840;SCHEMBL1973791;DTXSID90343458;BBL038227;STK348645;AKOS000265229;RS-0250;4-Chloro-1-ethyl-pyrazole-3-carboxylic acid;CS-0217725;FT-0698504;EN300-83475;4-Chloro-1-ethyl-1H-pyrazole-3-carboxylicacid;F30594;Pyrazole-3-carboxylic acid, 4-chloro-1-ethyl-;A854015;4-Chloro-1-ethyl-1H-pyrazole-3-carboxylic acid #;F2169-0897;Z275128626;4-Chloro-1-ethyl-1H-pyrazole-3-carboxylic acid, AldrichCPR	174.019605	1.19989	missing	enammol	pluskal_enammol_5002_O14_id
MFCQNNWGDHTHFR-UHFFFAOYSA-N	MFCQNNWGDHTHFR	O=C(NC1(C(=O)O)CCSC1)c1ccc(Cl)o1	O=C(NC1(C(=O)O)CCSC1)c1ccc(Cl)o1	AKOS010952348	AKOS010952348;Z839882974;3-(5-chlorofuran-2-amido)thiolane-3-carboxylic acid	275.001906	1.56839	both	enammol	pluskal_enammol_5002_O14_id
YMUSMYLWAKSOCO-UHFFFAOYSA-N	YMUSMYLWAKSOCO	CC(C)CN1CCC(C(=O)O)CC1	CC(C)CN1CCC(C(=O)O)CC1	1-isobutylpiperidine-4-carboxylic acid	"1-isobutylpiperidine-4-carboxylic acid;901313-95-9;1-(2-methylpropyl)piperidine-4-carboxylic acid;SCHEMBL321619;1-isobutylpiperidine-4-carboxylicacid;MFCD03371488;AKOS009094884;SB42609;BS-17795;CS-0154217;EN300-35619;D83033;Z197280716;1-(2-methylpropyl)piperidine-4-carboxylic acid hydrochloride;2138166-66-0;1-Isobutylpiperidine-4-carboxylic acid hydrochloride;""1-(2-methylpropyl)piperidine-4-carboxylic acid;hydrochloride"";starbld0044963;EN300-722315"	185.141579	1.4390000000000005	positive	enammol	pluskal_enammol_5002_O15_id
UXKBRXACOQTFGA-VIFPVBQESA-N	UXKBRXACOQTFGA	O=C(O)C1CCCN1C(=O)c1ccccn1	O=C(O)[C@@H]1CCCN1C(=O)c1ccccn1	167868-25-9	167868-25-9;(2S)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid;N-(Pyridine-2-carbonyl)-L-proline;(S)-1-Picolinoylpyrrolidine-2-carboxylic acid;1-(Pyridine-2-carbonyl)-L-proline;SCHEMBL3168169;DTXSID50654491;MFCD09757456;AKOS008144982;L-Proline, 1-(2-pyridinylcarbonyl)-;(S)-1-Picolinoylpyrrolidine-2-carboxylicacid;EN300-91528;Z756429966;(2S)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid hydrochloride;EN300-365540	220.084792	0.7160900000000001	positive	enammol	pluskal_enammol_5002_O15_id
CAILUIWIXZDVSZ-UHFFFAOYSA-N	CAILUIWIXZDVSZ	COc1ccc(C(C)(N)C(=O)O)cc1	COc1ccc(C(C)(N)C(=O)O)cc1	2-amino-2-(4-methoxyphenyl)propanoic Acid	"2-amino-2-(4-methoxyphenyl)propanoic Acid;74279-63-3;2-(4-methoxyphenyl)alanine;SCHEMBL2910709;CAILUIWIXZDVSZ-UHFFFAOYSA-N;MFCD02662546;AKOS000180200;AKOS016051415;BS-12268;2-amino-2-(4-methoxyphenyl)propionic acid;EN300-79086;2-(4-Methoxyphenyl)alanine (H-DL-aMenTyr(Me)-OH);2-amino-2-(4-methoxyphenyl)propanoic acid hydrochloride;871842-89-6;""2-amino-2-(4-methoxyphenyl)propanoic acid;hydrochloride"";SCHEMBL1971295;AKOS022362868;CS-0261604;EN300-79203;2-amino-2-(4-methoxyphenyl)propanoicacidhydrochloride;Z1259340008"	195.089543	0.4365799999999998	positive	enammol	pluskal_enammol_5002_O15_id
WAQGEKILUAXFBY-UHFFFAOYSA-N	WAQGEKILUAXFBY	O=C(O)C1(Cc2ccc(F)cc2)CCCCO1	O=C(O)C1(Cc2ccc(F)cc2)CCCCO1	2-[(4-fluorophenyl)methyl]oxane-2-carboxylic acid	2-[(4-fluorophenyl)methyl]oxane-2-carboxylic acid;2001207-98-1;BFD20798;AKOS034185835;EN300-1721150;2-[(4-fluorophenyl)methyl]oxane-2-carboxylicacid;Z2298129741	238.100523	2.33739	negative	enammol	pluskal_enammol_5002_O15_id
XJRLYKKGTVXRRP-UHFFFAOYSA-N	XJRLYKKGTVXRRP	CC(C(=O)O)C1CCOCC1	CC(C(=O)O)C1CCOCC1	2-(oxan-4-yl)propanoic acid	2-(oxan-4-yl)propanoic acid;920297-25-2;2-(oxan-4-yl)propanoicacid;SCHEMBL2085370;XJRLYKKGTVXRRP-UHFFFAOYSA-N;AKOS017531209;AT29455;NCGC00453031-01;2-tetrahydro-2H-pyran-4-ylpropanoic acid;2-(tetrahydro-pyran-4-yl)-propionic acid;CS-0230531;EN300-104342;2-(TETRAHYDRO-2H-PYRAN-4-YL)PROPANOIC ACID;Z1262520886	158.094294	1.1337	missing	enammol	pluskal_enammol_5002_O15_id
BWIFRKKQXKCKQQ-UHFFFAOYSA-N	BWIFRKKQXKCKQQ	O=C(O)c1cc2ncccc2nc1	O=C(O)c1cc2ncccc2nc1	1,5-Naphthyridine-3-carboxylic acid	1,5-Naphthyridine-3-carboxylic acid;90418-64-7;SCHEMBL626577;F1957-0070;DTXSID80595388;1,5-Naphthyridine-3-carboxylicacid;MFCD13179643;AKOS005208395;AB66652;AS-62093;CS-0155782;FT-0682869;EN300-132663;1,5-Naphthyridine-3-carboxylic acid, AldrichCPR;A916635	174.042927	0.8448699999999998	both	enammol	pluskal_enammol_5002_O15_id
UHLPQMBGBPAJFX-UHFFFAOYSA-N	UHLPQMBGBPAJFX	O=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1	O=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1	327971-19-7	327971-19-7;1-(Thiophene-2-sulfonyl)-piperidine-4-carboxylic acid;1-(2-thienylsulfonyl)piperidine-4-carboxylic acid;1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid;1-(thiophen-2-ylsulfonyl)piperidine-4-carboxylic acid;1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid;IFLab1_003502;Cambridge id 7209955;Oprea1_140672;MLS001229729;SCHEMBL3916331;CHEMBL1537909;DTXSID60377866;UHLPQMBGBPAJFX-UHFFFAOYSA-N;HMS1421P04;HMS2902N11;BBL001439;MFCD01925604;STL102639;AKOS000114724;SDCCGMLS-0065503.P001;SMR000611857;VS-00848;EN300-00373;1-(2-thienylsulfonyl)-4-piperidinecarboxylic acid;AF-399/25039001;SR-01000444084;SR-01000444084-1;1-(thiophen-2-ylsulfonyl)piperidine-4-carboxylicacid;Z45524831;F0774-0001;1-(thiophene-2-sulfonyl)-piperidine-4-carboxylic acid, AldrichCPR	275.0286	1.12539	negative	enammol	pluskal_enammol_5002_O15_id
HRDMRGSQKSPROC-UHFFFAOYSA-N	HRDMRGSQKSPROC	Cc1nn(C)c(-n2cccn2)c1C(=O)O	Cc1nn(C)c(-n2cccn2)c1C(=O)O	1152565-59-7	1152565-59-7;1,3-dimethyl-5-(1H-pyrazol-1-yl)-1H-pyrazole-4-carboxylic acid;1,3-dimethyl-5-pyrazol-1-ylpyrazole-4-carboxylic acid;CWB56559;MFCD11191345;AKOS009248558;SY158631;EN300-155834;Z362584278;2',5'-dimethyl-2'H-[1,3'-bipyrazole]-4'-carboxylic acid;1,3-dimethyl-5-(1H-pyrazol-1-yl)-1H-pyrazole-4-carboxylicacid;2 inverted exclamation mark ,5 inverted exclamation mark -Dimethyl-2 inverted exclamation mark H-[1,3 inverted exclamation mark -bipyrazole]-4 inverted exclamation mark -carboxylic Acid	206.080376	0.31299	positive	enammol	pluskal_enammol_5002_O15_id
QQROKZJSXZUIIB-UHFFFAOYSA-N	QQROKZJSXZUIIB	O=C(O)CCC1CCCCO1	O=C(O)CCC1CCCCO1	3-(oxan-2-yl)propanoic acid	3-(oxan-2-yl)propanoic acid;40500-07-0;3-(Tetrahydro-2H-pyran-2-yl)propionic acid;3-(oxan-2-yl)propanoicacid;SCHEMBL4178282;QQROKZJSXZUIIB-UHFFFAOYSA-N;MFCD18483268;AKOS009237056;3-(Tetrahydropyran-2-yl)propanoic Acid;BS-13544;CS-0259777;EN300-74198;F8889-2068;Z1167042736	158.094294	1.4203	missing	enammol	pluskal_enammol_5002_O16_id
CCICAFZRSLIFAL-UHFFFAOYSA-N	CCICAFZRSLIFAL	CCN1CC(=O)Nc2c1ccc(C(=O)O)c2	CCN1CC(=O)Nc2c1ccc(C(=O)O)c2	1-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid	1-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid;1031655-17-0;1-ethyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid;HMS3508A01;AKOS011090808;CS-0224479;EN300-119634;1-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylicacid	220.084792	0.3472700000000002	missing	enammol	pluskal_enammol_5002_O16_id
GYSHAQPPCYSWCM-UHFFFAOYSA-N	GYSHAQPPCYSWCM	Cn1cc(-c2nn(CC(=O)O)cc2)cn1	Cn1cc(-c2nn(CC(=O)O)cc2)cn1	1006464-16-9	1006464-16-9;(1'-methyl-1H,1'H-3,4'-bipyrazol-1-yl)acetic acid;2-(1'-Methyl-1H,1'H-[3,4'-bipyrazol]-1-yl)acetic acid;MFCD04970821;2-[3-(1-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid;2-[3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetic acid;DTXSID201255894;BBL040059;STK349790;AKOS000311263;CS-0264339;EN300-92614;1'-Methyl[3,4'-bi-1H-pyrazole]-1-acetic acid;Z1263738508;2-(1'-Methyl-1H,1'H-[3,4'-bipyrazol]-1-yl)aceticacid;2-{1'-methyl-1H,1'H-[3,4'-bipyrazol]-1-yl}acetic acid	206.080376	-0.0118200000000002	both	enammol	pluskal_enammol_5002_O16_id
CKQXIFCAJCCLIX-UHFFFAOYSA-N	CKQXIFCAJCCLIX	O=C(O)c1c2cnccc2ncc1	O=C(O)c1c2cnccc2ncc1	1,6-naphthyridine-4-carboxylic acid	"1,6-naphthyridine-4-carboxylic acid;1379200-28-8;[1,6]Naphthyridine-4-carboxylic acid;SCHEMBL8413518;1,6-naphthyridine-4-carboxylic;1,6-naphthyridine-4-carboxylicacid;AB90017;CS-0270861;EN300-137787;1,6-naphthyridine-4-carboxylic acid hydrochloride;1797032-00-8;""1,6-naphthyridine-4-carboxylic acid;hydrochloride"";AKOS026281950;1,6-naphthyridine-4-carboxylicacidhydrochloride;EN300-152415;Z1737940749"	174.042927	0.8448699999999998	both	enammol	pluskal_enammol_5002_O16_id
PBIAEAYJEYOSMG-UHFFFAOYSA-N	PBIAEAYJEYOSMG	O=C(O)C1CC(=O)N(c2cc(Cl)ccc2)C1	O=C(O)C1CC(=O)N(c2cc(Cl)ccc2)C1	1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid;92847-41-1;MFCD01330895;1-(3-Chlorophenyl)-5-oxopyrrolidine-3-carboxylicacid;BAS 06304900;1-(3-chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid;SCHEMBL14691541;DTXSID90384427;PBIAEAYJEYOSMG-UHFFFAOYSA-N;HMS1689K08;BBL008650;STK044843;AKOS000112032;AKOS016041023;BS-4486;CCG-244086;BB 0217890;FT-0679643;EN300-31472;Z57480192;1-(3-chlorophenyl)-5-oxo-pyrrolidine-3-carboxylic acid;F1799-0547;1-(3-chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR	239.034921	1.3968900000000002	both	enammol	pluskal_enammol_5002_O16_id
WRYBPJOTTKPNGQ-UHFFFAOYSA-N	WRYBPJOTTKPNGQ	CC(C)CN1CCCCC1C(=O)O	CC(C)CN1CCCCC1C(=O)O	1-isobutylpiperidine-2-carboxylic acid	1-isobutylpiperidine-2-carboxylic acid;1-(2-methylpropyl)piperidine-2-carboxylic acid;1044637-58-2;SCHEMBL3711047;AKOS009113529;CS-0216217;1-(2-methylpropyl)piperidine-2-carboxylicacid;EN300-36587;A1-07693;Z228589138	185.141579	1.5815	positive	enammol	pluskal_enammol_5002_O16_id
YLOIOVOVPUTVPS-UHFFFAOYSA-N	YLOIOVOVPUTVPS	Cc1c(C(=O)O)sc(S(=O)(=O)N2CCCC2)c1	Cc1c(C(=O)O)sc(S(=O)(=O)N2CCCC2)c1	AKOS009456278	AKOS009456278;Z415642562;3-methyl-5-(pyrrolidine-1-sulfonyl)thiophene-2-carboxylic acid	275.0286	1.32179	negative	enammol	pluskal_enammol_5002_O16_id
QQAKUTQSHWHIMV-UHFFFAOYSA-N	QQAKUTQSHWHIMV	CC(C)Cc1cc(C(=O)O)cc(=O)[nH]1	CC(C)Cc1cc(C(=O)O)cc(=O)[nH]1	2-hydroxy-6-(2-methylpropyl)pyridine-4-carboxylic acid	2-hydroxy-6-(2-methylpropyl)pyridine-4-carboxylic acid;99075-99-7;2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carboxylic acid;6-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-4-carboxylic acid;SCHEMBL23684463;2-Hydroxy-6-isobutylisonicotinicacid;BBL033321;STL373126;STL521602;2-Hydroxy-6-isobutylisonicotinic acid;AKOS015997381;AKOS024069395;VS-11973;CS-0232378;EN300-127066;Z1623872182	195.089543	2.06207	both	enammol	pluskal_enammol_5002_O16_id
GASOXLGVGBVWMG-UHFFFAOYSA-N	GASOXLGVGBVWMG	Cc1nn(C)cc1-c1nn(CC(=O)O)cc1	Cc1nn(C)cc1-c1nn(CC(=O)O)cc1	1006464-37-4	1006464-37-4;(1',3'-dimethyl-1H,1'H-3,4'-bipyrazol-1-yl)acetic acid;2-[3-(1,3-dimethylpyrazol-4-yl)pyrazolyl]acetic acid;MFCD04970841;2-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]acetic acid;2-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetic acid;2-(1',3'-Dimethyl-1H,1'H-[3,4'-bipyrazol]-1-yl)acetic acid;2-{1',3'-dimethyl-1H,1'H-[3,4'-bipyrazol]-1-yl}acetic acid;BBL040063;STK349795;AKOS000311148;CS-0264446;EN300-92803	220.096026	0.2418899999999994	both	enammol	pluskal_enammol_5002_O17_id
XVCFDYYHZJBEBW-UHFFFAOYSA-N	XVCFDYYHZJBEBW	Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1	Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1	1-[(5-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid	1-[(5-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid;1008281-37-5;1-[(5-methylthien-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid;1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid;SMR000151541;MLS000536573;CHEMBL1584103;HMS2413P19;STL231325;AKOS000122329;AKOS016039039;1-[(5-methylthiophen-2-yl)sulfonyl]proline;CS-0220649;EN300-07184;SR-01000055219;SR-01000055219-1;Z57002578;1-[(5-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylicacid	275.0286	1.1315	both	enammol	pluskal_enammol_5002_O17_id
NJIAFDWKXOJCKQ-UHFFFAOYSA-N	NJIAFDWKXOJCKQ	O=C(O)c1cccc(C2CCCOC2)c1	O=C(O)c1cccc(C2CCCOC2)c1	3-(oxan-3-yl)benzoic acid	3-(oxan-3-yl)benzoic acid;1423884-91-6;3-(oxan-3-yl)benzoicacid;SCHEMBL14849796;AKOS024212862;EN300-119751;Z1523099799	206.094294	2.1693800000000003	missing	enammol	pluskal_enammol_5002_O17_id
UPUZGXILYFKSGE-UHFFFAOYSA-N	UPUZGXILYFKSGE	O=C(O)c1nc2ccccc2nc1	O=C(O)c1nc2ccccc2nc1	2-Quinoxalinecarboxylic acid	2-Quinoxalinecarboxylic acid;879-65-2;Quinoxaline-2-carboxylic acid;2-Quinoxalinecarboxylicacid;2-Carboxyquinoxaline;MFCD00012334;UNII-M5OE8SN42M;2-QCA;M5OE8SN42M;CHEMBL151797;NSC 86873;NSC-86873;quinoxaline-2-carboxylicacid;quinoxaline carboxylic acid;NCIOpen2_001193;2-quinoxaline carboxylic acid;MLS000056026;SCHEMBL354679;DTXSID80236688;HMS2379P19;2-Quinoxalinecarboxylic acid, 97%;NSC86873;BBL104226;BDBM50518654;CL1016;STL558240;AKOS000270312;AC-2651;AS-5295;CS-W002071;SMR000068509;SY002404;AM20070439;EU-0066606;FT-0602831;FT-0687559;Q0081;EC-000.2271;EN300-12790;VU0118494-2;C18624;W-204001;Q27283516;F2158-0310;N-(2-Methacryloyloxyethyl) Ethylene - 50% Aq. (50% Aq.)	174.042927	0.8448699999999998	missing	enammol	pluskal_enammol_5002_O17_id
OSJRHIPIBCOBCT-UHFFFAOYSA-N	OSJRHIPIBCOBCT	COC1(C(=O)O)CCCCC1	COC1(C(=O)O)CCCCC1	1-methoxycyclohexane-1-carboxylic Acid	1-methoxycyclohexane-1-carboxylic Acid;50421-27-7;1-Methoxycyclohexanecarboxylic acid;MFCD14635185;SCHEMBL19233;methoxycyclohexane carboxylic acid;OSJRHIPIBCOBCT-UHFFFAOYSA-N;1-methoxycyclohexane-1-carboxylicAcid;AKOS017417826;BS-43085;SY154540;CS-0183818;D79224;EN300-139440;F8880-4762;Z803492292	158.094294	1.4203	missing	enammol	pluskal_enammol_5002_O17_id
RUBCFBMNVLVTNK-UHFFFAOYSA-N	RUBCFBMNVLVTNK	O=C(NC1(C(=O)O)CC1)c1ccccc1Cl	O=C(NC1(C(=O)O)CC1)c1ccccc1Cl	AKOS014788965	AKOS014788965;Z1263582886;1-(2-chlorobenzamido)cyclopropane-1-carboxylic acid	239.034921	1.6322899999999996	both	enammol	pluskal_enammol_5002_O17_id
OKQZQWACTBCZPR-UHFFFAOYSA-N	OKQZQWACTBCZPR	O=C(O)CNC(=O)c1cscn1	O=C(O)CNC(=O)c1cscn1	2-(1,3-thiazol-4-ylformamido)acetic acid	2-(1,3-thiazol-4-ylformamido)acetic acid;1343976-73-7;2-(1,3-thiazole-4-carbonylamino)acetic acid;2-[(1,3-thiazol-4-yl)formamido]acetic acid;AKOS012322416;2-(1,3-thiazol-4-ylformamido)aceticacid;CS-0237314;EN300-182084;Z1079452368	186.009913	-0.0972099999999999	negative	enammol	pluskal_enammol_5002_O17_id
BEYMWEGJHMFOTQ-UHFFFAOYSA-N	BEYMWEGJHMFOTQ	Cc1nc2c(CCCC2CC(=O)O)o1	Cc1nc2c(CCCC2CC(=O)O)o1	2-(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)acetic acid	2-(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)acetic acid;1554107-83-3;AKOS023629617;EN300-1086656;Z2732716462;2-(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)aceticacid	195.089543	1.71349	positive	enammol	pluskal_enammol_5002_O17_id
CTWCQCGNRZVMLE-UHFFFAOYSA-N	CTWCQCGNRZVMLE	O=C(O)c1c(Cl)cc(NC(=O)C2CC2)cc1	O=C(O)c1c(Cl)cc(NC(=O)C2CC2)cc1	1249352-65-5	1249352-65-5;2-chloro-4-[(cyclopropylcarbonyl)amino]Benzoic acid;2-Chloro-4-(cyclopropanecarboxamido)benzoic acid;2-chloro-4-cyclopropaneamidobenzoic acid;2-chloro-4-(cyclopropanecarbonylamino)benzoic acid;ZZB35265;AC7586;MFCD14659014;AKOS010658457;SY014984;CS-0214611;FT-0767851;2-Chloro-4-(cyclopropanecarboxamido)benzoicacid;EN300-183435;A890341;Benzoic acid, 2-chloro-4-[(cyclopropylcarbonyl)amino]-;Z816002124	239.034921	1.95138	both	enammol	pluskal_enammol_5002_O18_id
IBBHEXXKVUJJEO-UHFFFAOYSA-N	IBBHEXXKVUJJEO	CCn1c(C)cc(C)c(C(=O)O)c1=O	CCn1c(C)cc(C)c(C(=O)O)c1=O	24667-06-9	24667-06-9;1-Ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid;1-ETHYL-4,6-DIMETHYL-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBOXYLIC ACID;1-ethyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid;1-ETHYL-4,6-DIMETHYL-2-OXO-1,2-DIHYDRO-PYRIDINE-3-CARBOXYLIC ACID;MFCD06447022;3-Pyridinecarboxylic acid, 1-ethyl-1,2-dihydro-4,6-dimethyl-2-oxo-;DTXSID20652727;STL471332;AKOS000301933;SB53923;BS-35861;CS-0450010;EN300-186739;(S)-1-[3,5-Bis (trifluoromethyl) phenyl]-ethylamine;1-Ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylicacid	195.089543	1.919	positive	enammol	pluskal_enammol_5002_O18_id
YJMFSRKWZMLXJO-UHFFFAOYSA-N	YJMFSRKWZMLXJO	Cc1c(C(=O)O)ccc(NC(=O)c2cscc2C)c1	Cc1c(C(=O)O)ccc(NC(=O)c2cscc2C)c1	AKOS018360523	AKOS018360523;Z1345188717;2-methyl-4-(4-methylthiophene-3-amido)benzoic acid	275.061614	2.715990000000001	both	enammol	pluskal_enammol_5002_O18_id
HJYYQFVLSQWEDJ-UHFFFAOYSA-N	HJYYQFVLSQWEDJ	O=C(O)c1cnc2cnccc2c1	O=C(O)c1cnc2cnccc2c1	1,7-NAPHTHYRIDINE-3-CARBOXYLIC ACID	1,7-NAPHTHYRIDINE-3-CARBOXYLIC ACID;250674-49-8;[1,7]naphthyridine-3-carboxylic acid;1,7-Napthyridine-3-carboxylic acid;1,7-NAPHTHYRIDINE-3-CARBOXYLICACID;SCHEMBL3788261;DTXSID90625448;CS-B1830;MFCD11044184;AKOS006309955;CS-15347;C13312;EN300-171631;A918928	174.042927	0.84487	both	enammol	pluskal_enammol_5002_O18_id
ZKINQVZUSLLCJY-UHFFFAOYSA-N	ZKINQVZUSLLCJY	CC(=O)Nc1nc(C(=O)O)cs1	CC(=O)Nc1nc(C(=O)O)cs1	50602-38-5	50602-38-5;2-(acetylamino)-1,3-thiazole-4-carboxylic acid;2-acetamido-1,3-thiazole-4-carboxylic acid;2-acetamidothiazole-4-carboxylic acid;2-Acetylamino-thiazole-4-carboxylicacid;2-Acetylamino-thiazole-4-carboxylic acid;BAS 00096750;4-Thiazolecarboxylic acid, 2-(acetylamino)-;2-(Acetamido)thiazole-4-carboxylic Acid;Oprea1_447539;Oprea1_457803;MLS000716734;SCHEMBL758061;CHEMBL1213606;DTXSID60357007;ZKINQVZUSLLCJY-UHFFFAOYSA-N;HMS1675E13;HMS2662D09;2-acetamidothiazole-4-carboxylicacid;MFCD00623594;AKOS000301342;MA-0709;2-Acetylaminothiazole-4-carboxylic acid;SMR000278251;CS-0247188;FT-0676597;EN300-35912;A22038;J-507692;Z337709410;2-(Acetylamino)-1,3-thiazole-4-carboxylic acid, AldrichCPR	186.009913	0.3643799999999996	both	enammol	pluskal_enammol_5002_O18_id
KEYKCKOTIORUGP-UHFFFAOYSA-N	KEYKCKOTIORUGP	Cc1nn(-c2c(C(=O)O)c(C)nn2C)cc1	Cc1nn(-c2c(C(=O)O)c(C)nn2C)cc1	1,3-dimethyl-5-(3-methyl-1H-pyrazol-1-yl)-1H-pyrazole-4-carboxylic acid	1,3-dimethyl-5-(3-methyl-1H-pyrazol-1-yl)-1H-pyrazole-4-carboxylic acid;1251301-46-8;1,3-dimethyl-5-(3-methylpyrazol-1-yl)pyrazole-4-carboxylic acid;BAC30146;AKOS011778301;CS-0235472;EN300-157136;Z991590260;1,3-dimethyl-5-(3-methyl-1H-pyrazol-1-yl)-1H-pyrazole-4-carboxylicacid;2',3,5'-trimethyl-2'H-[1,3'-bipyrazole]-4'-carboxylic acid	220.096026	0.5666999999999995	positive	enammol	pluskal_enammol_5002_O18_id
QBQKPIZWLMCGBU-UHFFFAOYSA-N	QBQKPIZWLMCGBU	COC(C(=O)O)C1CCCC1	COC(C(=O)O)C1CCCC1	2-cyclopentyl-2-methoxyacetic acid	2-cyclopentyl-2-methoxyacetic acid;149605-43-6;SCHEMBL9029529;2-cyclopentyl-2-methoxyaceticacid;AKOS017531594;EN300-300794	158.094294	1.2761999999999998	missing	enammol	pluskal_enammol_5002_O18_id
WJNRAOKRAWFGFS-UHFFFAOYSA-N	WJNRAOKRAWFGFS	COc1cc2c(cc1)CCCC2C(=O)O	COc1cc2c(cc1)CCCC2C(=O)O	85858-95-3	85858-95-3;7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid;1,2,3,4-TETRAHYDRO-7-METHOXY-1-NAPHTHALENECARBOXYLIC ACID;7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylicacid;SCHEMBL1844488;1,2,3,4-Tetrahydro-7-methoxy-1-naphthalenecarboxylicacid;DTXSID60534114;WJNRAOKRAWFGFS-UHFFFAOYSA-N;AKOS016005566;CS-0243956;FT-0740922;EN300-270113;Z1317635417;1-Naphthalenecarboxylicacid,1,2,3,4-tetrahydro-7-methoxy-	206.094294	1.62787	missing	enammol	pluskal_enammol_5002_O18_id
HEXNLIYFOJQFKV-UHFFFAOYSA-N	HEXNLIYFOJQFKV	O=C(O)C12CC1(c1ccccc1)C2	O=C(O)C12CC1(c1ccccc1)C2	3-Phenylbicyclo[1.1.0]butane-1-carboxylic acid	"3-Phenylbicyclo[1.1.0]butane-1-carboxylic acid;1909326-37-9;3-Phenylbicyclo[1.1.0]butane-1-carboxylicacid;EN300-245411;potassium 3-phenylbicyclo[1.1.0]butane-1-carboxylate;1909326-38-0;""potassium;3-phenylbicyclo[1.1.0]butane-1-carboxylate"";E72910;EN300-249246;potassium3-phenylbicyclo[1.1.0]butane-1-carboxylate"	174.06808	1.74809	missing	enammol	pluskal_enammol_5002_O19_id
NVIHNQJHHGYJQU-UHFFFAOYSA-N	NVIHNQJHHGYJQU	CC1(C)CC(CC(=O)O)CO1	CC1(C)CC(CC(=O)O)CO1	2-(5,5-Dimethyloxolan-3-yl)acetic acid	2-(5,5-Dimethyloxolan-3-yl)acetic acid;41644-31-9;AKOS040802798;2-(5,5-Dimethyloxolan-3-yl)aceticacid;EN300-1620615	158.094294	1.2762	missing	enammol	pluskal_enammol_5002_O19_id
AIPJQTFXJYRSEY-UHFFFAOYSA-N	AIPJQTFXJYRSEY	O=C(O)C1CCC(c2ncn[nH]2)CC1	O=C(O)C1CCC(c2ncn[nH]2)CC1	EN300-1726043	"EN300-1726043;4-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid;1546397-96-9;sodium 4-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylate;2228827-24-3;2287332-05-0;""sodium;4-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylate"";2287341-61-9;starbld0031942;EN300-1723266;EN300-6740860;EN300-6740861;Z3489902360;sodium (1r,4r)-4-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylate;sodium (1s,4s)-4-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylate"	195.100777	1.10839	both	enammol	pluskal_enammol_5002_O19_id
FZWHVDUOXWTZHX-UHFFFAOYSA-N	FZWHVDUOXWTZHX	CNC(=O)c1c(C)nc(-c2cc(C(=O)O)ccc2)s1	CNC(=O)c1c(C)nc(-c2cc(C(=O)O)ccc2)s1	AKOS034549353	AKOS034549353;Z735542728;3-[4-methyl-5-(methylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid	276.056863	1.63217	both	enammol	pluskal_enammol_5002_O19_id
AWFVJEVQVOMTOD-UHFFFAOYSA-N	AWFVJEVQVOMTOD	Cc1c(C(=O)O)sc(N(C)C)n1	Cc1c(C(=O)O)sc(N(C)C)n1	162650-62-6	162650-62-6;2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid;2-Dimethylamino-4-methyl-thiazole-5-carboxylic acid;2-(Dimethylamino)-4-methylthiazole-5-carboxylic acid;SCHEMBL6761935;DTXSID20634629;AWFVJEVQVOMTOD-UHFFFAOYSA-N;BBL010833;MFCD09996843;STK633033;AKOS000506090;FS-2500;CS-0225234;EN300-123160;2-(Dimethylamino)-4-methylthiazole-5-carboxylicacid;F2165-0009	186.046299	0.72569	positive	enammol	pluskal_enammol_5002_O19_id
FAIYPDNLZRNKNX-UHFFFAOYSA-N	FAIYPDNLZRNKNX	O=C(O)CCc1cc2c(cc1)OCCC2	O=C(O)CCc1cc2c(cc1)OCCC2	3-Chroman-6-yl-propionic acid	3-Chroman-6-yl-propionic acid;889939-53-1;3-(Chroman-6-yl)propanoic acid;3-(3,4-dihydro-2H-chromen-6-yl)propanoic acid;3-(3,4-dihydro-2H-1-benzopyran-6-yl)propanoic acid;3-(Chroman-6-yl)propanoicacid;BBL026439;STL368339;AKOS000111872;VS-08308;CS-0261311;EN300-781057	206.094294	1.45697	missing	enammol	pluskal_enammol_5002_O19_id
XBMNSFACTKHIEP-UHFFFAOYSA-N	XBMNSFACTKHIEP	O=C(O)c1cnc(N2CCCCCC2)cc1	O=C(O)c1cnc(N2CCCCCC2)cc1	6-(azepan-1-yl)pyridine-3-carboxylic acid	"6-(azepan-1-yl)pyridine-3-carboxylic acid;530130-06-4;6-azepan-1-ylnicotinic acid;SCHEMBL4850532;XBMNSFACTKHIEP-UHFFFAOYSA-N;6-(perhydroazepin-1-yl)nicotinic acid;AKOS000132018;6-(azepan-1-yl)pyridine-3-carboxylicacid;EN300-35213;Z330796390;6-(azepan-1-yl)pyridine-3-carboxylic acid hydrochloride;1258640-80-0;""6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride"";CS-0258353;EN300-69846;6-(azepan-1-yl)pyridine-3-carboxylicacidhydrochloride"	220.121178	1.72488	positive	enammol	pluskal_enammol_5002_O19_id
QPYOMMCYFFZXIT-UHFFFAOYSA-N	QPYOMMCYFFZXIT	O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1	O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1	1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid;39629-87-3;TCMDC-125862;1-(4-Chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid;1-(4-Chloro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;MFCD00158023;1-(4-Chlorophenyl)pyrrolidin-5-one-3-carboxylic acid;1-(4-chlorophenyl)-5-oxo-pyrrolidine-3-carboxylic acid;BRN 0212975;3-Pyrrolidinecarboxylic acid, 1-(4-chlorophenyl)-5-oxo-;Cambridge id 6710937;Oprea1_656900;4-22-00-02891 (Beilstein Handbook Reference);SCHEMBL895795;CHEMBL529379;DTXSID30960229;QPYOMMCYFFZXIT-UHFFFAOYSA-N;BBL008520;STK054227;AKOS000112038;AKOS016036758;BS-4485;CS-10837;BB 0239302;FT-0710495;EN300-49659;AB00117021-01;SR-01000415052;SR-01000415052-1;1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylicacid;Z57659354;F1799-0548	239.034921	1.39689	both	enammol	pluskal_enammol_5002_O19_id
PPNDVQGPAPLJNH-UHFFFAOYSA-N	PPNDVQGPAPLJNH	O=C(O)C1C2Cc3ccccc3C21	O=C(O)C1C2Cc3ccccc3C21	501418-06-0	501418-06-0;1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxylic acid;1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid;NSC67823;1H,1aH,2H,6bH-cyclopropa[a]indene-1-carboxylic acid;SCHEMBL16450274;BVA41806;NSC-67823;AKOS026730393;EN300-89587;1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxylicacid	174.06808	1.54748	missing	enammol	pluskal_enammol_5002_O20_id
TUWHJTBVTPKIKT-UHFFFAOYSA-N	TUWHJTBVTPKIKT	O=C(O)c1cc(N2CCCC2=O)c(Cl)cc1	O=C(O)c1cc(N2CCCC2=O)c(Cl)cc1	4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic Acid	4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic Acid;848316-25-6;HMS1742H21;4-Chloro-3-(2-oxopyrrolidin-1-yl)benzoicacid;CHEMBL1213642;DTXSID20407178;YIB31625;MFCD07329910;AKOS000199696;BS-29540;EN300-14132;SR-01000073724;SR-01000073724-1;Z94613071	239.034921	1.72968	both	enammol	pluskal_enammol_5002_O20_id
RBMMHHXOWHGFST-UHFFFAOYSA-N	RBMMHHXOWHGFST	CC(C)(C(=O)O)c1csc(N)n1	CC(C)(C(=O)O)c1csc(N)n1	2-(2-amino-1,3-thiazol-4-yl)-2-methylpropanoic acid	"2-(2-amino-1,3-thiazol-4-yl)-2-methylpropanoic acid;1354766-58-7;EN300-213505;2-(2-amino-1,3-thiazol-4-yl)-2-methylpropanoicacid;sodium 2-(2-amino-1,3-thiazol-4-yl)-2-methylpropanoate;1909325-38-7;""sodium;2-(2-amino-1,3-thiazol-4-yl)-2-methylpropanoate"";C7H9N2NaO2S;EN300-255428;Sodium2-(2-amino-1,3-thiazol-4-yl)-2-methylpropanoate"	186.046299	0.65218	missing	enammol	pluskal_enammol_5002_O20_id
BPHNVHYYTFDGHU-UHFFFAOYSA-N	BPHNVHYYTFDGHU	O=C(O)c1c2occc2ccc1Cl	O=C(O)c1c2occc2ccc1Cl	6-CHLORO-1-BENZOFURAN-7-CARBOXYLIC ACID	6-CHLORO-1-BENZOFURAN-7-CARBOXYLIC ACID;379230-47-4;6-chlorobenzofuran-7-carboxylic acid;SCHEMBL3279290;DTXSID30622830;6-chlorobenzofuran-7-carboxylicacid;AKOS006330584;6-chloro-1-benzo[b]furan-7-carboxylic acid;EN300-189242	195.992722	2.3012700000000006	missing	enammol	pluskal_enammol_5002_O20_id
PDJXRCUAYXSWDC-UHFFFAOYSA-N	PDJXRCUAYXSWDC	CC1(C)Cc2c(O1)c(CC(=O)O)ccc2	CC1(C)Cc2c(O1)c(CC(=O)O)ccc2	2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)acetic acid	2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)acetic acid;1417161-25-1;SCHEMBL6831429;AKOS018361421;CS-0250395;EN300-5065726;Z1345144583;2-(2,2-Dimethyl-2,3-dihydrobenzofuran-7-yl)acetic acid	206.094294	1.45537	missing	enammol	pluskal_enammol_5002_O20_id
BRDOSYLBBARPLO-UHFFFAOYSA-N	BRDOSYLBBARPLO	CC(CC(=O)O)C1CCCO1	CC(CC(=O)O)C1CCCO1	3-(oxolan-2-yl)butanoic Acid	3-(oxolan-2-yl)butanoic Acid;250239-77-1;3-(oxolan-2-yl)butanoicAcid;3-tetrahydrofuranylbutyric acid;STL578005;3-(tetrahydrofuran-2-yl)butanoic acid;AKOS023778335;EN300-303545	158.094294	1.2762	missing	enammol	pluskal_enammol_5002_O20_id
OWGWOFAOQYFJGZ-UHFFFAOYSA-N	OWGWOFAOQYFJGZ	Cc1nc2c(Cl)c(C(=O)O)nn2c(C(F)(F)F)c1	Cc1nc2c(Cl)c(C(=O)O)nn2c(C(F)(F)F)c1	524036-11-1	524036-11-1;3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;3-Chloro-5-methyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-2-carboxylic acid;MFCD02253966;C9H5ClF3N3O2;BAS 03183226;MLS000100309;CHEMBL1889063;DTXSID501130516;HMS2291F13;BBL039406;STK315797;AKOS000304147;SDCCGMLS-0047246.P002;pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 3-chloro-5-methyl-7-(trifluoromethyl)-;SMR000082388;CS-0262698;EN300-83523;AN-329/41150246;3-Chloro-5-methyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-2-carboxylicacid;3-Chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 95%;3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylicacid;3-Chloro-5-methyl-7-trifluoromethyl-pyrazolo[1,5-a ]pyrimidine-2-carboxylic acid	279.002239	2.02978	negative	enammol	pluskal_enammol_5002_O20_id
MNDXSKUJAFLWKY-UHFFFAOYSA-N	MNDXSKUJAFLWKY	NC1CCN(c2ccc(C(=O)O)cc2)CC1	NC1CCN(c2ccc(C(=O)O)cc2)CC1	4-(4-aminopiperidin-1-yl)benzoic acid	"4-(4-aminopiperidin-1-yl)benzoic acid;281234-89-7;SCHEMBL7230153;MNDXSKUJAFLWKY-UHFFFAOYSA-N;4-(4-aminopiperidin-1-yl)benzoicacid;AKOS011514666;4-(4-Amino-piperidin-1-yl)-benzoic acid;EN300-148162;4-(4-aminopiperidin-1-yl)benzoic acid dihydrochloride;1354952-04-7;""4-(4-aminopiperidin-1-yl)benzoic acid;dihydrochloride"";CS-0263108;EN300-85165;4-(4-aminopiperidin-1-yl)benzoicaciddihydrochloride;Z1258846921"	220.121178	0.8769799999999994	positive	enammol	pluskal_enammol_5002_O20_id
WLQWYWFNWLDBPQ-UHFFFAOYSA-N	WLQWYWFNWLDBPQ	Cn1cc(C(=O)O)c(C2CC3CCC2C3)n1	Cn1cc(C(=O)O)c(C2CC3CCC2C3)n1	2028567-19-1	2028567-19-1;3-(2-Bicyclo[2.2.1]heptanyl)-1-methylpyrazole-4-carboxylic acid;EN300-7459889;Z2289717573;3-{bicyclo[2.2.1]heptan-2-yl}-1-methyl-1H-pyrazole-4-carboxylic acid	220.121178	1.91248	positive	enammol	pluskal_enammol_5002_O21_id
JOUFTNCORSKTPB-UHFFFAOYSA-N	JOUFTNCORSKTPB	O=C(O)c1cc(N=S2(=O)CCCC2)ccc1	O=C(O)c1cc(N=S2(=O)CCCC2)ccc1	2059947-46-3	2059947-46-3;3-[(1-oxo-1lambda6-thiolan-1-ylidene)amino]benzoic acid;3-[(1-oxothiolan-1-ylidene)amino]benzoic acid;AT18509;EN300-341739;3-[(1-oxo-1lambda6-thiolan-1-ylidene)amino]benzoicacid;3-((1-Oxidotetrahydro-1l6-thiophen-1-ylidene)amino)benzoic acid	239.061614	1.84278	positive	enammol	pluskal_enammol_5002_O21_id
OTIUHHMZMCCWCU-UHFFFAOYSA-N	OTIUHHMZMCCWCU	CC(C)c1c(C(=O)O)nc(N)s1	CC(C)c1c(C(=O)O)nc(N)s1	2-amino-5-isopropylthiazole-4-carboxylic acid	2-amino-5-isopropylthiazole-4-carboxylic acid;288149-79-1;2-amino-5-(propan-2-yl)-1,3-thiazole-4-carboxylic acid;2-amino-5-propan-2-yl-1,3-thiazole-4-carboxylic Acid;SCHEMBL353509;OTIUHHMZMCCWCU-UHFFFAOYSA-N;BBL033180;MFCD20645361;STL314960;AKOS021982260;VS-11862;2-amino-5-isopropylthiazole-4-carboxylicacid;CS-0236933;EN300-175379;Z1262527412;2-Amino-5-(1-methylethyl)-1,3-thiazole-4-carboxylic acid	186.046299	1.05687	positive	enammol	pluskal_enammol_5002_O21_id
HYYPKAKRYNNGPH-UHFFFAOYSA-N	HYYPKAKRYNNGPH	O=C(O)c1c(Cl)c2ccccc2o1	O=C(O)c1c(Cl)c2ccccc2o1	3-Chlorobenzofuran-2-carboxylic acid	3-Chlorobenzofuran-2-carboxylic acid;856180-58-0;3-chloro-1-benzofuran-2-carboxylic acid;SCHEMBL3879779;3-Chlorobenzofuran-2-carboxylicacid;MFCD20542831;AKOS022190338;DS-9321;CS-0456278;C76764;EN300-188446;A863509;Z1262529840	195.992722	2.3012700000000006	negative	enammol	pluskal_enammol_5002_O21_id
TYOMRWOIRJDTDW-UHFFFAOYSA-N	TYOMRWOIRJDTDW	Cc1c(C(=O)Nc2cc(Cl)cc(C(=O)O)c2)occ1	Cc1c(C(=O)Nc2cc(Cl)cc(C(=O)O)c2)occ1	AKOS019935880	AKOS019935880;Z1445459889;3-chloro-5-(3-methylfuran-2-amido)benzoic acid	279.029835	2.6471800000000005	both	enammol	pluskal_enammol_5002_O21_id
BWHJLSRDMNLSET-UHFFFAOYSA-N	BWHJLSRDMNLSET	O=C(O)C1(c2ccccc2)CCOCC1	O=C(O)C1(c2ccccc2)CCOCC1	182491-21-0	182491-21-0;4-phenyltetrahydro-2H-pyran-4-carboxylic acid;4-phenyloxane-4-carboxylic acid;4-Phenyl-tetrahydro-pyran-4-carboxylic acid;4-phenyltetrahydropyran-4-carboxylic acid;MFCD00085758;2H-Pyran-4-carboxylic acid, tetrahydro-4-phenyl-;2H-Pyran-4-carboxylicacid, tetrahydro-4-phenyl-;4-Phenyltetrahydro-2H-pyran-4-carboxylicacid;ChemDiv2_001113;F2148-0033;SCHEMBL1627580;DTXSID60399785;BWHJLSRDMNLSET-UHFFFAOYSA-N;HMS1372A13;BBL009885;STK801321;AKOS000302844;CCG-112956;SB15436;NCGC00337010-01;NS-02225;SY065169;BB 0256875;CS-0038746;FT-0739964;EN300-39145;4-Phenyl-tetrahydro-2H-pyran-4-carboxylic acid;AB01330294-02;A856018;SR-01000111212;SR-01000111212-1;Z361883550	206.094294	1.76469	negative	enammol	pluskal_enammol_5002_O21_id
UPQVLGYJZWGVBV-UHFFFAOYSA-N	UPQVLGYJZWGVBV	CC(C)C1OCCC1C(=O)O	CC(C)C1OCCC1C(=O)O	2-(propan-2-yl)oxolane-3-carboxylic acid	2-(propan-2-yl)oxolane-3-carboxylic acid;1490063-59-6;2-propan-2-yloxolane-3-carboxylic acid;AKOS017572578;2-(propan-2-yl)oxolane-3-carboxylicacid;CS-0237247;EN300-180782	158.094294	1.1321	missing	enammol	pluskal_enammol_5002_O21_id
KCBQLROLGFBFSA-UHFFFAOYSA-N	KCBQLROLGFBFSA	CC(C)OC1(C(=O)O)CCOC1	CC(C)OC1(C(=O)O)CCOC1	3-(propan-2-yloxy)oxolane-3-carboxylic acid	3-(propan-2-yloxy)oxolane-3-carboxylic acid;1861329-36-3;3-propan-2-yloxyoxolane-3-carboxylic acid;3-(propan-2-yloxy)oxolane-3-carboxylicacid;EN300-243410	174.089209	0.6551	negative	enammol	pluskal_enammol_5002_O21_id
YOFCXZYPFZBZDS-UHFFFAOYSA-N	YOFCXZYPFZBZDS	O=C(O)c1c(-n2cnc3ccccc32)nccc1	O=C(O)c1c(-n2cnc3ccccc32)nccc1	2-(1H-benzimidazol-1-yl)nicotinic acid	2-(1H-benzimidazol-1-yl)nicotinic acid;2-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid;954569-88-1;2-(benzimidazol-1-yl)pyridine-3-carboxylic acid;SCHEMBL9851230;AKOS000149494;CS-0248086;EN300-39075;Z71176950;2-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylicacid	239.069477	1.44556	both	enammol	pluskal_enammol_5002_O22_id
TVFGZWKEGBWVQO-UHFFFAOYSA-N	TVFGZWKEGBWVQO	O=C(O)C1CC1C(=O)NC1CCc2c1cccc2Cl	O=C(O)C1CC1C(=O)NC1CCc2c1cccc2Cl	1572418-25-7	1572418-25-7;2-((4-Chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl)cyclopropane-1-carboxylic acid;2-[(4-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclopropane-1-carboxylic acid;AKOS033458854;EN300-1185506	279.066221	2.05478	both	enammol	pluskal_enammol_5002_O22_id
PLTXACXZZGZCLU-UHFFFAOYSA-N	PLTXACXZZGZCLU	O=C(O)C1CCCOC1c1ccccc1	O=C(O)C1CCCOC1c1ccccc1	2-phenyloxane-3-carboxylic acid	2-phenyloxane-3-carboxylic acid;1193387-14-2;2-phenyloxane-3-carboxylicacid;SCHEMBL22492141;DTXSID901248381;AKOS010090282;CS-0291125;2-Phenyltetrahydro-2h-pyran-3-carboxylic acid;EN300-50315;Tetrahydro-2-phenyl-2H-pyran-3-carboxylic acid;Z600427300	206.094294	2.18419	missing	enammol	pluskal_enammol_5002_O22_id
INABGJQICWLYSG-UHFFFAOYSA-N	INABGJQICWLYSG	O=C(O)CCC1CCOCC1	O=C(O)CCC1CCOCC1	3-(oxan-4-yl)propanoic acid	3-(oxan-4-yl)propanoic acid;40500-10-5;3-(Tetrahydro-2H-pyran-4-yl)propanoic acid;MFCD11226123;2H-Pyran-4-propanoic acid, tetrahydro-;3-(Tetrahydro-2H-pyran-4-yl)propanoicacid;SCHEMBL4171831;DTXSID40595425;INABGJQICWLYSG-UHFFFAOYSA-N;AKOS008152006;AT28816;BS-13532;3-(oxan-4-yl)propanoic acid, AldrichCPR;CS-0217592;FT-0753600;EN300-78724;A901774;A1-08407;F8889-3427;Z979765670	158.094294	1.2778	missing	enammol	pluskal_enammol_5002_O22_id
JWRTXRBABLLRJO-UHFFFAOYSA-N	JWRTXRBABLLRJO	CN(C)C(C(=O)O)c1cscn1	CN(C)C(C(=O)O)c1cscn1	2-(dimethylamino)-2-(1,3-thiazol-4-yl)acetic acid	"2-(dimethylamino)-2-(1,3-thiazol-4-yl)acetic acid;1595934-33-0;AKOS026733164;EN300-1237188;2-(dimethylamino)-2-(1,3-thiazol-4-yl)aceticacid;2-(dimethylamino)-2-(1,3-thiazol-4-yl)acetic acid hydrochloride;2137476-62-9;2-(Dimethylamino)-2-(thiazol-4-yl)acetic acid hydrochloride;""2-(dimethylamino)-2-(1,3-thiazol-4-yl)acetic acid;hydrochloride"";EN300-1266138;Z3011565597"	186.046299	0.77569	positive	enammol	pluskal_enammol_5002_O22_id
LTYYZEOFAKPJGC-UHFFFAOYSA-N	LTYYZEOFAKPJGC	O=C(O)c1nc2ccccc2nn1	O=C(O)c1nc2ccccc2nn1	1,2,4-Benzotriazine-3-carboxylic acid	1,2,4-Benzotriazine-3-carboxylic acid;64241-51-6;benzo[e][1,2,4]triazine-3-carboxylic acid;DTXSID30494599;TQP0592;AKOS006309791;NS-01438;benzo[e][1,2,4]triazine-3-carboxylicacid;CS-0454504;EN300-190089;Z1198311707	175.038176	0.2398699999999998	both	enammol	pluskal_enammol_5002_O22_id
FDGPDTWORUVKQX-UHFFFAOYSA-N	FDGPDTWORUVKQX	O=C(O)c1cnc2sccn2c1=O	O=C(O)c1cnc2sccn2c1=O	51991-94-7	51991-94-7;5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;5-Oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid;5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;MFCD03011512;Kinome_3627;5-oxothiazolo[3,2-a]pyrimidine-6-carboxylic acid;SCHEMBL766237;F2123-0001;CHEMBL1971679;DTXSID70354027;HMS1616A19;BCP31308;BBL037991;STK298779;AKOS000138310;CCG-115448;AM803990;AS-54807;SY079146;EN300-14344;W10233;A871102;Z57301587;5-oxo-5 h-thiazolo[3,2-a]pyrimidine-6-carboxylic acid	195.994263	1.08517	positive	enammol	pluskal_enammol_5002_O22_id
YPYGBJOFNDFVDU-UHFFFAOYSA-N	YPYGBJOFNDFVDU	O=C(O)c1cccn(CC(F)(F)F)c1=O	O=C(O)c1cccn(CC(F)(F)F)c1=O	2-Oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-3-carboxylic acid	2-Oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-3-carboxylic acid;1341455-73-9;2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid;SCHEMBL22234668;YPYGBJOFNDFVDU-UHFFFAOYSA-N;AKOS013252725;AT13846;KS-7815;CS-0216315;FT-0722880;EN300-395776;F1908-2949;Z1178487615;2-Oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-3-carboxylicacid	221.029978	1.95398	both	enammol	pluskal_enammol_5002_O22_id
DNDOADBFVQQSPT-UHFFFAOYSA-N	DNDOADBFVQQSPT	O=C(O)c1nn2cccc(Cl)c2c1	O=C(O)c1nn2cccc(Cl)c2c1	4-Chloropyrazolo[1,5-a]pyridine-2-carboxylic acid	4-Chloropyrazolo[1,5-a]pyridine-2-carboxylic acid;2044704-53-0;MFCD30541566;AKOS030528689;PB41741;BS-43228;SY321344;CS-0184805;P18119;EN300-1478717;4-Chloropyrazolo[1,5-a]pyridine-2-carboxylicacid;Z2932596537	196.003955	1.41698	positive	enammol	pluskal_enammol_5002_P3_id
PCRKTPKIWRHNRX-UHFFFAOYSA-N	PCRKTPKIWRHNRX	O=C(O)c1nn2c(-c3ccccc3)ccnc2c1	O=C(O)c1nn2c(-c3ccccc3)ccnc2c1	7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid	7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid;886503-17-9;7-Phenyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;MFCD06739327;SCHEMBL17580525;STK350440;AKOS000312645;LS-03326;BB 0262809;CS-0264450;FT-0719119;EN300-92814;A861587;Z2106594933;7-Phenyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, AldrichCPR	239.069477	1.4455599999999995	positive	enammol	pluskal_enammol_5002_P3_id
BHULHAHXIGPYKV-UHFFFAOYSA-N	BHULHAHXIGPYKV	O=C(O)CCN1C(=O)COc2ccccc21	O=C(O)CCN1C(=O)COc2ccccc21	23866-15-1	23866-15-1;2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-propionic acid;3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid;3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid;3-(3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)propanoic acid;2,3-Dihydro-3-oxo-4H-1,4-benzoxazino-4-propionic acid;3-(2,3-DIHYDRO-3-OXOBENZO[B][1,4]OXAZIN-4-YL)PROPANOIC ACID;4H-1,4-Benzoxazine-4-propanoicacid, 2,3-dihydro-3-oxo-;SCHEMBL4971763;DTXSID90391439;MFCD03094040;AKOS000200245;CS-0449893;EN300-13468;SR-01000069793;A1-01416;J-015249;SR-01000069793-1;Z90121780;2,3-Dihydro-3-oxo-4H-1,4-benzoxazino-4-propionicacid;3-(3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)propanoicacid;2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-propionic acid, 97%;3-(3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoic acid;3-(3-Oxo-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)propanoic acid	221.068808	0.0436799999999999	negative	enammol	pluskal_enammol_5002_P3_id
JYOQPEQDJAOTAU-UHFFFAOYSA-N	JYOQPEQDJAOTAU	CC(F)(F)c1ccc(C(=O)O)cc1	CC(F)(F)c1ccc(C(=O)O)cc1	4-(1,1-difluoroethyl)benzoic acid	4-(1,1-difluoroethyl)benzoic acid;55805-14-6;SCHEMBL4131036;JYOQPEQDJAOTAU-UHFFFAOYSA-N;4-(1,1-difluoroethyl)benzoicacid;MFCD20643344;AKOS023599375;TS-02596;CS-0188365;EN300-220802;Z1262522751	186.049236	2.38708	negative	enammol	pluskal_enammol_5002_P3_id
TXSSFUAQFNUBSH-UHFFFAOYSA-N	TXSSFUAQFNUBSH	O=C(O)COc1nscc1	O=C(O)COc1nscc1	2-(1,2-Thiazol-3-yloxy)acetic acid	2-(1,2-Thiazol-3-yloxy)acetic acid;2126159-57-5;2-(ISOTHIAZOL-3-YLOXY)ACETIC ACID;BKD15957;2-(1,2-Thiazol-3-yloxy)aceticacid;AKOS034062747;AT21062;EN300-379086;Z2787069249	158.999014	0.1440900000000001	missing	enammol	pluskal_enammol_5002_P3_id
HOBUKUYGYYLBAA-UHFFFAOYSA-N	HOBUKUYGYYLBAA	O=C(O)c1nc2nccnc2cc1	O=C(O)c1nc2nccnc2cc1	pyrido[2,3-b]pyrazine-6-carboxylic acid	pyrido[2,3-b]pyrazine-6-carboxylic acid;893723-33-6;AKOS002664551;pyrido[2,3-b]pyrazine-6-carboxylicacid;EN300-179156;F1957-0049;Z1198168950	175.038176	0.2398699999999998	positive	enammol	pluskal_enammol_5002_P3_id
PDMBEGHTKKCRMG-UHFFFAOYSA-N	PDMBEGHTKKCRMG	COc1ccccc1C1(C)CC1C(=O)O	COc1ccccc1C1(C)CC1C(=O)O	2-(2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid	2-(2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid;1248470-94-1;2-(2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid, Mixture of diastereomers;AKOS011675903;CS-0263037;EN300-84861	206.094294	1.54028	missing	enammol	pluskal_enammol_5002_P3_id
AMJWCNHBADVIAA-UHFFFAOYSA-N	AMJWCNHBADVIAA	O=C(O)C1CCN(c2noc3c2cc(Cl)cc3)CC1	O=C(O)C1CCN(c2noc3c2cc(Cl)cc3)CC1	1-(5-chloro-1,2-benzoxazol-3-yl)piperidine-4-carboxylic acid	1-(5-chloro-1,2-benzoxazol-3-yl)piperidine-4-carboxylic acid;1820741-63-6;AKOS033806067;EN300-223699;Z2215979433;1-(5-chloro-1,2-benzoxazol-3-yl)piperidine-4-carboxylicacid	280.06147	1.97317	both	enammol	pluskal_enammol_5002_P3_id
FTSJMZOSLSBKME-UHFFFAOYSA-N	FTSJMZOSLSBKME	Cc1cc2c(cc1)oc(=O)n2CCC(=O)O	Cc1cc2c(cc1)oc(=O)n2CCC(=O)O	71977-76-9	71977-76-9;3-(5-Methyl-2-oxo-benzooxazol-3-yl)-propionic acid;3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid;3-(5-Methyl-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid;3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid;3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid;Maybridge3_002737;Oprea1_481274;3-(5-Methyl-2-oxobenzooxazol-3-yl)propionic acid;DTXSID60384631;HMS1438M09;WCA97776;MFCD02680573;STL257614;AKOS000571330;CCG-238229;IDI1_014124;BS-36229;CS-0282066;FT-0730632;VU0421901-2;3-(5-Methyl-2-oxo-benzooxazol-3-yl)-propionicacid;BRD-K21890215-001-01-3;Z111781436;3-(5-Methyl-2-oxobenzo[d]oxazol-3(2H)-yl)propanoicacid	221.068808	1.79438	negative	enammol	pluskal_enammol_5002_P4_id
INSBBVVHJURLMY-UHFFFAOYSA-N	INSBBVVHJURLMY	O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1	O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1	AKOS012320738	AKOS012320738;CCG-355094;Z1079452422;1-(1,3-thiazole-4-carbonyl)-octahydro-1H-indole-2-carboxylic acid	280.088163	1.94629	both	enammol	pluskal_enammol_5002_P4_id
QZQCXIGVFAOJNE-UHFFFAOYSA-N	QZQCXIGVFAOJNE	O=C(O)C1CCCN(c2ccccn2)C1	O=C(O)C1CCCN(c2ccccn2)C1	876718-04-6	"876718-04-6;1-(pyridin-2-yl)piperidine-3-carboxylic acid;1-pyridin-2-ylpiperidine-3-carboxylic acid;3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-3-carboxylic acid;SCHEMBL926696;DTXSID20424446;HMS1704C07;MFCD06738899;AKOS000186497;AKOS022184409;AB28135;BS-36058;1-(pyridin-2-yl)piperidine-3-carboxylicacid;CS-0340359;FT-0738872;EN300-45430;A862474;BRD-A34031942-001-03-7;""1-(2-Pyridinyl)-3-piperidinecarboxylic acid;TIMTEC-BB SBB011141;"""	206.105528	1.0019900000000002	positive	enammol	pluskal_enammol_5002_P4_id
OUEJXYZKZCQELU-UHFFFAOYSA-N	OUEJXYZKZCQELU	COc1c(OC)c(C)c(C(=O)O)cc1	COc1c(OC)c(C)c(C(=O)O)cc1	3,4-dimethoxy-2-methylbenzoic acid	3,4-dimethoxy-2-methylbenzoic acid;5722-94-1;Benzoic acid, 3,4-dimethoxy-2-methyl-;MFCD09701444;3,4-dimethoxy-2-methyl-benzoic Acid;SCHEMBL2425023;DTXSID80472665;methyl-3,4-dimethoxybenzoic acid;OUEJXYZKZCQELU-UHFFFAOYSA-N;BCP21739;CS-M3413;AKOS006330352;AS-31888;SY017156;AM20040741;FT-0696597;EN300-211536;Z1198221140	196.073559	0.6761799999999998	missing	enammol	pluskal_enammol_5002_P4_id
ITEIFSLULHWCCL-UHFFFAOYSA-N	ITEIFSLULHWCCL	O=C(O)c1c2nccnc2ncc1	O=C(O)c1c2nccnc2ncc1	pyrido[2,3-b]pyrazine-8-carboxylic acid	"pyrido[2,3-b]pyrazine-8-carboxylic acid;893723-38-1;AKOS002664553;pyrido[2,3-b]pyrazine-8-carboxylicacid;EN300-126845;F1957-0050;potassium pyrido[2,3-b]pyrazine-8-carboxylate;2225144-26-1;""potassium;pyrido[2,3-b]pyrazine-8-carboxylate"";starbld0023604;EN300-1719542;Z3215423696"	175.038176	0.2398699999999999	missing	enammol	pluskal_enammol_5002_P4_id
JEOKHTAAVBOFKM-UHFFFAOYSA-N	JEOKHTAAVBOFKM	CC(C(=O)O)c1c(F)cccc1F	CC(C(=O)O)c1c(F)cccc1F	2-(2,6-difluorophenyl)propanoic Acid	2-(2,6-difluorophenyl)propanoic Acid;359828-68-5;2-(2,6-Difluoro-phenyl)-propionic acid;2-(2,6-Difluorophenyl)propanoicacid;SCHEMBL15645912;DTXSID10452536;JEOKHTAAVBOFKM-UHFFFAOYSA-N;MFCD11036843;2-(2,6-Difluorophenyl)propionic acid;AKOS013353366;BS-44332;A6252;(2rs)-2-(2,6-difluorophenyl)propanoic acid;EN300-122564;J-505505;Z1188090603	186.049236	2.09819	missing	enammol	pluskal_enammol_5002_P4_id
QHXFPNPRUFSDOL-UHFFFAOYSA-N	QHXFPNPRUFSDOL	O=C(O)c1c2nccc(-c3ccccc3)n2nc1	O=C(O)c1c2nccc(-c3ccccc3)n2nc1	874773-92-9	874773-92-9;7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;7-Phenyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;MLS001208441;CHEMBL1309413;HMS1700H07;HMS2814G17;HMS3437O17;ZJB77392;MFCD03407413;STL012106;AKOS000207558;SMR000504165;CS-0139383;EN300-39113;C77653;7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylicacid;BRD-K67009981-001-07-4;Z321074690	239.069477	1.44556	positive	enammol	pluskal_enammol_5002_P4_id
YCWNCBVSNHZJMF-UHFFFAOYSA-N	YCWNCBVSNHZJMF	O=C(O)c1csc(CO)n1	O=C(O)c1csc(CO)n1	2-(hydroxymethyl)thiazole-4-carboxylic acid	"2-(hydroxymethyl)thiazole-4-carboxylic acid;221322-09-4;2-(Hydroxymethyl)-1,3-thiazole-4-carboxylic acid;4-Thiazolecarboxylic acid, 2-(hydroxymethyl)- (9CI);4-Thiazolecarboxylicacid, 2-(hydroxymethyl)-;2-(hydroxymethyl)thiazole-4-carboxylicacid;SCHEMBL457576;2,4-DICHLOROPHENOLACETATE;DTXSID20635090;YCWNCBVSNHZJMF-UHFFFAOYSA-N;MFCD12755802;AKOS006346578;CS-W023202;AS-68827;A4757;FT-0656562;4-thiazolecarboxylic acid,2-(hydroxymethyl)-;EN300-192251;W17565;2-(Hydroxymethyl)thiazole-4-carboxylic acid HCl;2-(hydroxymethyl)-1,3-thiazole-4-carboxylic acid hydrochloride;1909336-95-3;""2-(hydroxymethyl)-1,3-thiazole-4-carboxylic acid;hydrochloride"";EN300-250112;Z2241073222;2-(hydroxymethyl)-1,3-thiazole-4-carboxylicacidhydrochloride"	158.999014	0.22418	both	enammol	pluskal_enammol_5002_P4_id
HLHCCAFKPMFFNQ-UHFFFAOYSA-N	HLHCCAFKPMFFNQ	Cn1nc(C(=O)N2CCOCC2)cc1C(=O)O	Cn1nc(C(=O)N2CCOCC2)cc1C(=O)O	1004727-34-7	1004727-34-7;1-methyl-3-(morpholin-4-ylcarbonyl)-1H-pyrazole-5-carboxylic acid;1-Methyl-3-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxylic acid;2-methyl-5-(morpholine-4-carbonyl)pyrazole-3-carboxylic Acid;MFCD06739383;2-Methyl-5-(morpholine-4-carbonyl)-2H-pyrazole-3-carboxylic acid;SCHEMBL2214941;BBL040465;STK350502;AKOS000313084;CS-0264453;FT-0728143;EN300-92820;Z1263738714;2-methyl-5-(morpholine-4-carbonyl)-2 h-pyrazole-3-carboxylic acid;1-METHYL-3-(MORPHOLINOCARBONYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID;1-methyl-3-[(morpholin-4-yl)carbonyl]-1h-pyrazole-5-carboxylic acid	239.090606	-0.5187199999999996	positive	enammol	pluskal_enammol_5002_P5_id
FUPJJUHCLDXVGX-UHFFFAOYSA-N	FUPJJUHCLDXVGX	Cn1ccc2c(C(=O)O)cccc21	Cn1ccc2c(C(=O)O)cccc21	1-methyl-1H-indole-4-carboxylic acid	1-methyl-1H-indole-4-carboxylic acid;90924-06-4;1-Methyl-4-indolecarboxylic Acid;1-methylindole-4-carboxylic acid;1H-Indole-4-carboxylic acid, 1-methyl-;MFCD08435874;1H-Indole-4-carboxylicacid,1-methyl-;SCHEMBL1130987;DTXSID60566591;FUPJJUHCLDXVGX-UHFFFAOYSA-N;AMY20910;STK802009;1_methyl_1H_indole_4_carboxylic_acid;AKOS005174367;AB91877;AS-8593;CS-W001678;SY022479;BB 0262282;FT-0683829;EN300-65727;S10950;1-methyl-1H-indole-4-carboxylic acid, AldrichCPR;A860661;Z415653582	175.063329	1.39337	missing	enammol	pluskal_enammol_5002_P5_id
MUPAMJNGOIEAQU-UHFFFAOYSA-N	MUPAMJNGOIEAQU	O=C(O)c1c(Cl)c2cccnc2cc1	O=C(O)c1c(Cl)c2cccnc2cc1	5-Chloroquinoline-6-carboxylic acid	5-Chloroquinoline-6-carboxylic acid;945470-47-3;SCHEMBL20424060;5-Chloroquinoline-6-carboxylicacid;SB71363;EN300-265989;Z1504682941	207.008706	2.10327	both	enammol	pluskal_enammol_5002_P5_id
LCRFCICIBIZKQT-WDSKDSINSA-N	LCRFCICIBIZKQT	COC1CC(C(=O)O)N(C)C1	CO[C@H]1C[C@@H](C(=O)O)N(C)C1	(2S,4S)-4-Methoxy-1-methylpyrrolidine-2-carboxylic acid	"(2S,4S)-4-Methoxy-1-methylpyrrolidine-2-carboxylic acid;1860012-46-9;DTXSID701288565;L-Proline, 4-methoxy-1-methyl-, (4S)-;CS-0184630;EN300-209945;(2S,4S)-4-Methoxy-1-methylpyrrolidine-2-carboxylicacid;potassium (2S,4S)-4-methoxy-1-methylpyrrolidine-2-carboxylate;1909294-42-3;""potassium;(2S,4S)-4-methoxy-1-methylpyrrolidine-2-carboxylate"";EN300-248137;potassium(2S,4S)-4-methoxy-1-methylpyrrolidine-2-carboxylate"	159.089543	-0.2098999999999999	positive	enammol	pluskal_enammol_5002_P5_id
VBVSBNMTWKHULT-UHFFFAOYSA-N	VBVSBNMTWKHULT	CCCS(=O)(=O)N1CCCC1C(=O)O	CCCS(=O)(=O)N1CCCC1C(=O)O	1-(propane-1-sulfonyl)pyrrolidine-2-carboxylic acid	1-(propane-1-sulfonyl)pyrrolidine-2-carboxylic acid;1009517-64-9;1-(propylsulfonyl)pyrrolidine-2-carboxylic acid;1-propylsulfonylpyrrolidine-2-carboxylic acid;SCHEMBL9103351;HMS1741O04;AKOS000264288;AKOS017264100;EN300-16035;AB00745400-01;1-(propane-1-sulfonyl)pyrrolidine-2-carboxylicacid;Z45681510	221.072179	0.2751999999999998	both	enammol	pluskal_enammol_5002_P5_id
IPPVKMOOEHDWBG-UHFFFAOYSA-N	IPPVKMOOEHDWBG	O=C(O)CCc1c(F)cccc1F	O=C(O)CCc1c(F)cccc1F	167683-63-8	167683-63-8;3-(2,6-difluorophenyl)propanoic acid;3-(2,6-Difluorophenyl)propionic acid;Benzenepropanoic acid, 2,6-difluoro-;3-(2,6-Difluorophenyl)propionicAcid;MFCD06823978;2,6-Difluoro-benzenepropanoic acid;SCHEMBL4714927;DTXSID80593445;2,6-difluoroBenzenepropanoic acid;AMY20207;VTB01048;AKOS000174041;AB93143;AC-23586;AS-32393;SY013788;FT-0742932;EN300-37543;J-510478;Z317037972	186.049236	1.92729	missing	enammol	pluskal_enammol_5002_P5_id
YEBHLKZBPZDURB-UHFFFAOYSA-N	YEBHLKZBPZDURB	O=C(O)c1noc(CN2CCCC2)c1	O=C(O)c1noc(CN2CCCC2)c1	893749-87-6	"893749-87-6;5-(Pyrrolidin-1-ylmethyl)isoxazole-3-carboxylic acid;5-[(pyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;AKOS003674003;EN300-218064;5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylicacid;5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid;5-[(pyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride;1803605-04-0;5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid hydrochloride;""5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid;hydrochloride"";EN300-219577;5-[(pyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylicacidhydrochloride"	196.084792	0.8591799999999998	missing	enammol	pluskal_enammol_5002_P5_id
AKPUJHIFROOZSH-ZETCQYMHSA-N	AKPUJHIFROOZSH	Cc1c(C(=O)NC(C)C(=O)O)sc2c1cc(F)cc2	Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2c1cc(F)cc2	AKOS030668411	AKOS030668411;Z1445245789;(2S)-2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)formamido]propanoic acid	281.052192	2.01388	both	enammol	pluskal_enammol_5002_P5_id
SLURAPAPDCOTKH-UHFFFAOYSA-N	SLURAPAPDCOTKH	CS(=O)(=O)c1nc(C(=O)O)c2ccccn12	CS(=O)(=O)c1nc(C(=O)O)c2ccccn12	3-methanesulfonylimidazo[1,5-a]pyridine-1-carboxylic acid	3-methanesulfonylimidazo[1,5-a]pyridine-1-carboxylic acid;76259-07-9;3-methylsulfonylimidazo[1,5-a]pyridine-1-carboxylic acid;BDA25907;AKOS022470832;CS-0251250;EN300-54126;3-methanesulfonylimidazo[1,5-a]pyridine-1-carboxylicacid;Z805304612	240.020478	0.0590700000000001	both	enammol	pluskal_enammol_5002_P6_id
FVGINDDZLLHQKO-UHFFFAOYSA-N	FVGINDDZLLHQKO	O=C(O)c1csc(-c2nccnc2)n1	O=C(O)c1csc(-c2nccnc2)n1	115311-44-9	115311-44-9;2-pyrazin-2-yl-1,3-thiazole-4-carboxylic acid;2-(pyrazin-2-yl)-1,3-thiazole-4-carboxylic acid;2-(pyrazin-2-yl)thiazole-4-carboxylic acid;Oprea1_042803;SCHEMBL1999671;DTXSID60575966;MFCD00111660;STK503100;AKOS005171352;NCGC00332052-01;LS-01617;2-(pyrazin-2-yl)thiazole-4-carboxylicacid;FT-0719069;EN300-68353;AB01325785-02;F2147-0548;Z448256634;2-PYRAZIN-2-YL-1,3-THIAZOLE-4-CARBOXYLIC ACID 95%;2-pyrazin-2-yl-1,3-thiazole-4-carboxylic acid(SALTDATA: FREE)	207.010247	0.8635699999999998	positive	enammol	pluskal_enammol_5002_P6_id
VQYPIWNLJDWUTN-UHFFFAOYSA-N	VQYPIWNLJDWUTN	Cn1cc(C(=O)O)c(C2CCOC2)n1	Cn1cc(C(=O)O)c(C2CCOC2)n1	1-methyl-3-(oxolan-3-yl)-1H-pyrazole-4-carboxylic acid	1-methyl-3-(oxolan-3-yl)-1H-pyrazole-4-carboxylic acid;1596889-33-6;1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxylic acid;SCHEMBL21854329;AKOS026742800;EN300-158502;1-methyl-3-(oxolan-3-yl)-1H-pyrazole-4-carboxylicacid;Z1705842365	196.084792	0.51278	positive	enammol	pluskal_enammol_5002_P6_id
LRFVKQDMWWDUPG-UHFFFAOYSA-N	LRFVKQDMWWDUPG	Cc1cc(F)c(CC(=O)O)cc1F	Cc1cc(F)c(CC(=O)O)cc1F	2-(2,5-Difluoro-4-methylphenyl)acetic acid	2-(2,5-Difluoro-4-methylphenyl)acetic acid;1506547-77-8;AKOS018706482;2,5-Difluoro-4-methylphenylacetic acid;2-(2,5-Difluoro-4-methylphenyl)aceticacid;EN300-243582;Z2235790638	186.049236	1.7909000000000002	missing	enammol	pluskal_enammol_5002_P6_id
QOICGDIFQWOONP-UHFFFAOYSA-N	QOICGDIFQWOONP	O=C(O)c1c(-c2ccc(Cl)cc2)[nH]nc1	O=C(O)c1c(-c2ccc(Cl)cc2)[nH]nc1	3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid	3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid;135641-91-7;5-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid;3-(4-Chloro-phenyl)-1H-pyrazole-4-carboxylic acid;MFCD07367328;3-(4-Chlorophenyl)-Pyrazole-4-Carboxylic Acid;3-(4-chlorophenyl)pyrazole-4-carboxylic acid;SCHEMBL3550171;SCHEMBL9519620;DTXSID10479728;LH0011;STL163352;AKOS000303509;AT33382;BS-4309;SB75076;SY168260;(S)-(-)-6-METHOXY2-AMINOTETRALIN;BB 0239337;FT-0722912;EN300-25651;3-(4-Chloro-phenyl)-1H-pyrazole-4-carboxylic  acid;F1903-0384;Z212063098;3-(4-chlorophenyl)-pyrazole-4-carboxylic acid, AldrichCPR	222.019605	1.99357	both	enammol	pluskal_enammol_5002_P6_id
JPLFPDDKQRJMSH-UHFFFAOYSA-N	JPLFPDDKQRJMSH	CCc1c(C#N)cc(C(=O)O)cc1	CCc1c(C#N)cc(C(=O)O)cc1	3-cyano-4-ethylbenzoic acid	3-cyano-4-ethylbenzoic acid;684249-28-3;3-cyano-4-ethylbenzoicacid;3-Cyano-4-ethyl benzoic acid;SCHEMBL3586801;JPLFPDDKQRJMSH-UHFFFAOYSA-N;AKOS026253422;CS-0222994;EN300-113473;Z1262556666	175.063329	1.65475	negative	enammol	pluskal_enammol_5002_P6_id
MLUPPEYCXIKKNB-UHFFFAOYSA-N	MLUPPEYCXIKKNB	CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O	CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O	AKOS025486844	AKOS025486844;Z1444212710;2-[(2,3-dihydro-1,4-benzoxathiin-2-yl)formamido]-2-methylpropanoic acid	281.072179	0.9486799999999996	both	enammol	pluskal_enammol_5002_P6_id
LEOFPCKFKFVFOL-UHFFFAOYSA-N	LEOFPCKFKFVFOL	COC1(C(N)C(=O)O)CCC1	COC1(C(N)C(=O)O)CCC1	2-Amino-2-(1-methoxycyclobutyl)acetic acid	"2-Amino-2-(1-methoxycyclobutyl)acetic acid;1803566-13-3;2-Amino-2-(1-methoxycyclobutyl)aceticacid;EN300-217938;2-amino-2-(1-methoxycyclobutyl)acetic acid hydrochloride;1803571-98-3;""2-amino-2-(1-methoxycyclobutyl)acetic acid;hydrochloride"";AKOS033804082;EN300-222782;2-amino-2-(1-methoxycyclobutyl)aceticacidhydrochloride;Z2213893310"	159.089543	-0.0325999999999999	positive	enammol	pluskal_enammol_5002_P6_id
UHQAIJFIXCOBCN-UHFFFAOYSA-N	UHQAIJFIXCOBCN	Cn1ccc2c1ccc(C(=O)O)c2	Cn1ccc2c1ccc(C(=O)O)c2	1-Methyl-1H-Indole-5-Carboxylic Acid	"1-Methyl-1H-Indole-5-Carboxylic Acid;186129-25-9;1-methylindole-5-carboxylic Acid;1-Methyl-5-indolecarboxylic Acid;1H-Indole-5-carboxylic acid, 1-methyl-;MFCD03839859;1-Methyl-5-indolecarboxylicAcid;SCHEMBL103922;N-methylindol-5-carboxylic acid;DTXSID20426748;UHQAIJFIXCOBCN-UHFFFAOYSA-N;Methyl 1H-indole-5-carboxylic acid;BBL010464;STK719877;1-methyl-1H-indol-5-carboxylic acid;AKOS005174503;AB92306;FS-2252;AM803416;SY022474;A4116;BB 0259462;CS-0073862;FT-0647909;1-methylindole-5-carboxylic acid, AldrichCPR;EN300-186478;Q-102905;F2173-1246;Z1154255784;""1-methyl-1H-indole-5-carboxylic acid;1-Methyl-5-indolecarboxylic Acid"""	175.063329	1.39337	missing	enammol	pluskal_enammol_5002_P7_id
ZIXFNGYSRCKSBW-UHFFFAOYSA-N	ZIXFNGYSRCKSBW	O=C(O)c1cc(C(F)(F)F)c[nH]c1=O	O=C(O)c1cc(C(F)(F)F)c[nH]c1=O	787640-16-8	787640-16-8;2-HYDROXY-5-(TRIFLUOROMETHYL)NICOTINIC ACID;2-oxo-5-(trifluoromethyl)-1,2-dihydropyridine-3-carboxylic acid;2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;SCHEMBL20264635;ZIXFNGYSRCKSBW-UHFFFAOYSA-N;2-HYDROXY-5-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID;AB56853;AT21124;CS-0108593;FT-0744807;EN300-49453;D76827;2-HYDROXY-5-(TRIFLUOROMETHYL)NICOTINICACID	207.014328	1.88237	both	enammol	pluskal_enammol_5002_P7_id
IYZPBYMVNRKYGI-PHDIDXHHSA-N	IYZPBYMVNRKYGI	CC1CN(C)CC(C(=O)O)O1	C[C@@H]1CN(C)C[C@H](C(=O)O)O1	(2R,6R)-4,6-Dimethylmorpholine-2-carboxylic acid	"(2R,6R)-4,6-Dimethylmorpholine-2-carboxylic acid;1932780-44-3;Rel-(2R,6R)-4,6-dimethylmorpholine-2-carboxylic acid;2307772-42-3;rac-(2R,6R)-4,6-dimethylmorpholine-2-carboxylic acid hydrochloride;2031242-39-2;(2R,6R)-4,6-dimethylmorpholine-2-carboxylic acid hydrochloride;""(2R,6R)-4,6-dimethylmorpholine-2-carboxylic acid;hydrochloride"";AKOS034815948;AT13250;EN300-313175;CIS-4,6-DIMETHYLMORPHOLINE-2-CARBOXYLIC ACID HCL;Z2647353831;rel-(2R,6R)-4,6-Dimethylmorpholine-2-carboxylic acid hydrochloride;2307772-43-4"	159.089543	-0.2099000000000002	positive	enammol	pluskal_enammol_5002_P7_id
YOSRZAOSDZTMAM-UHFFFAOYSA-N	YOSRZAOSDZTMAM	O=C(O)C1CCN(c2ncc(Cl)cc2)CC1	O=C(O)C1CCN(c2ncc(Cl)cc2)CC1	1-(5-chloropyridin-2-yl)piperidine-4-carboxylic acid	1-(5-chloropyridin-2-yl)piperidine-4-carboxylic acid;953751-20-7;SCHEMBL327169;AKOS000139662;EN300-39905;1-(5-chloropyridin-2-yl)piperidine-4-carboxylicacid;Z275026958	240.066555	1.6553899999999997	both	enammol	pluskal_enammol_5002_P7_id
OWYYMPXFSBJXHQ-SFYZADRCSA-N	OWYYMPXFSBJXHQ	O=C(O)C1CCC(Cn2ccnc2)O1	O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1	1969288-42-3	1969288-42-3;rac-(2R,5S)-5-[(1H-imidazol-1-yl)methyl]oxolane-2-carboxylic acid hydrochloride;(2S,5R)-5-[(1H-imidazol-1-yl)methyl]oxolane-2-carboxylic acid hydrochloride;rac-(2R,5S)-5-[(1H-imidazol-1-yl)methyl]oxolane-2-carboxylic acid hydrochloride, cis;EN300-264132;(2S,5R)-5-((1H-Imidazol-1-yl)methyl)tetrahydrofuran-2-carboxylic acid hydrochloride;1955539-83-9	196.084792	0.5152999999999999	both	enammol	pluskal_enammol_5002_P7_id
OUBSTFOBVYTGNO-UHFFFAOYSA-N	OUBSTFOBVYTGNO	O=C(O)c1cn(-c2ccccc2Cl)nc1	O=C(O)c1cn(-c2ccccc2Cl)nc1	1-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid	1-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid;1154198-40-9;1-(2-chlorophenyl)pyrazole-4-carboxylic acid;SCHEMBL2861126;MFCD12168893;AKOS008130563;SY184088;EN300-60441;1-(2-chlorophenyl)-1H-pyrazole-4-carboxylicacid;Z415742418	222.019605	1.97918	positive	enammol	pluskal_enammol_5002_P7_id
NPMLIKYAWIZVPI-UHFFFAOYSA-N	NPMLIKYAWIZVPI	O=C(NC1(C(=O)O)CCCCC1)c1ccccc1Cl	O=C(NC1(C(=O)O)CCCCC1)c1ccccc1Cl	AKOS000179443	AKOS000179443;Z85888102;1-(2-chlorobenzamido)cyclohexane-1-carboxylic acid	281.081871	2.8025900000000004	both	enammol	pluskal_enammol_5002_P7_id
DURXQDAFKSWAES-UHFFFAOYSA-N	DURXQDAFKSWAES	O=C(O)CCc1c(F)ccc(F)c1	O=C(O)CCc1c(F)ccc(F)c1	3-(2,5-Difluorophenyl)propanoic acid	3-(2,5-Difluorophenyl)propanoic acid;130408-15-0;Benzenepropanoic acid, 2,5-difluoro-;3-(2,5-DIFLUOROPHENYL)PROPIONIC ACID;2,5-Difluoro-benzenepropanoic acid;3-(2,5-difluorophenyl)-propionic acid;SCHEMBL1478187;DTXSID60342418;2,5-difluoroBenzenepropanoic acid;3-(2,5-Difluorophenyl)propanoicacid;MFCD04116053;AKOS005217768;AB93031;JS-4398;3-(2,5-Difluorophenyl)propanoic acid #;CS-0216642;FT-0716423;EN300-53351;F52863;A1-08420;Z415635744	186.049236	1.92729	missing	enammol	pluskal_enammol_5002_P7_id
VOPRHFSAKIIXGE-UHFFFAOYSA-N	VOPRHFSAKIIXGE	O=C(O)c1cncn1-c1ccccc1Cl	O=C(O)c1cncn1-c1ccccc1Cl	1-(2-Chlorophenyl)-1H-imidazole-5-carboxylic acid	1-(2-Chlorophenyl)-1H-imidazole-5-carboxylic acid;893615-79-7;3-(2-chlorophenyl)imidazole-4-carboxylic acid;AKOS016346135;KS-7957;EN300-6497703;1-(2-Chlorophenyl)-1H-imidazole-5-carboxylicacid;3-(2-chlorophenyl)-3H-imidazole-4-carboxylic acid	222.019605	1.97918	positive	enammol	pluskal_enammol_5002_P8_id
RLZNLTDCSCIJQI-UHFFFAOYSA-N	RLZNLTDCSCIJQI	COC1(C)CN(CC(=O)O)C1	COC1(C)CN(CC(=O)O)C1	2-(3-Methoxy-3-methylazetidin-1-yl)acetic acid	"2-(3-Methoxy-3-methylazetidin-1-yl)acetic acid;1852740-08-9;2-(3-Methoxy-3-methylazetidin-1-yl)aceticacid;EN300-307068;2-(3-methoxy-3-methylazetidin-1-yl)acetic acid hydrochloride;1989671-87-5;""2-(3-methoxy-3-methylazetidin-1-yl)acetic acid;hydrochloride"";EN300-306840;Z2581691073;2-(3-methoxy-3-methylazetidin-1-yl)aceticacidhydrochloride"	159.089543	-0.2082999999999999	positive	enammol	pluskal_enammol_5002_P8_id
SESKIOHSTLMNOW-UHFFFAOYSA-N	SESKIOHSTLMNOW	Cc1c(Cl)cc(C(=O)NC2CCC(C(=O)O)C2)cc1	Cc1c(Cl)cc(C(=O)NC2CCC(C(=O)O)C2)cc1	AKOS015372903	AKOS015372903;Z1270058675;3-(3-chloro-4-methylbenzamido)cyclopentane-1-carboxylic acid	281.081871	2.5221	both	enammol	pluskal_enammol_5002_P8_id
ZKGSVVHFMZASJS-UHFFFAOYSA-N	ZKGSVVHFMZASJS	Cc1cc2c(cc1)cc(C(=O)O)[nH]2	Cc1cc2c(cc1)cc(C(=O)O)[nH]2	6-Methyl-1H-indole-2-carboxylic acid	6-Methyl-1H-indole-2-carboxylic acid;18474-59-4;6-Methylindole-2-carboxylic acid;eIF4A3-IN-8;MFCD02664477;CHEMBL596007;1H-Indole-2-carboxylicacid, 6-methyl-;4BL;SCHEMBL1144688;DTXSID70390349;ZKGSVVHFMZASJS-UHFFFAOYSA-N;HMS1630E02;AMY40742;BBL020943;BDBM50305666;STK893649;AKOS000118128;FS-2410;SB15196;NCGC00337851-01;HY-33838;SY012259;6-METHYL-1H-INDOLE-2-CARBOXYLICACID;BB 0216437;CS-0018975;FT-0677786;EN300-15104;AB01329949-02;6-Methyl-1H-indole-2-carboxylic acid, AldrichCPR;J-518910;Q27454576;Z119989628	175.063329	1.63668	negative	enammol	pluskal_enammol_5002_P8_id
AVMLEZXKTFPIFG-UHFFFAOYSA-N	AVMLEZXKTFPIFG	CC(C)(O)C1CCC(C(=O)O)CC1	CC(C)(O)C1CCC(C(=O)O)CC1	183996-92-1	183996-92-1;trans-4-(1-hydroxy-1-methyl-ethyl)cyclohexanecarboxylic acid;4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid;91006-79-0;MFCD30306069;Rel-(1r,4r)-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid;starbld0030163;SCHEMBL16205248;SCHEMBL16205264;AS-84566;SY343997;CS-0309678;EN300-226454;P20379;A1-34835;trans-4-(2-Hydroxy-2-propyl)cyclohexanecarboxylic Acid;Trans-4-(1-hydroxy-1-methyl-ethyl)cyclohexanecarboxylicacid;Rel-(1s,4s)-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid;2306252-97-9	186.125594	1.6483	missing	enammol	pluskal_enammol_5002_P8_id
SNIJJDOFXHTRLC-UHFFFAOYSA-N	SNIJJDOFXHTRLC	O=C(O)C1CCCN(c2c(Cl)cccn2)C1	O=C(O)C1CCCN(c2c(Cl)cccn2)C1	1-(3-chloropyridin-2-yl)piperidine-3-carboxylic acid	1-(3-chloropyridin-2-yl)piperidine-3-carboxylic acid;1016515-84-6;AKOS000159337;AKOS023868400;CS-0249441;EN300-43506;1-(3-chloropyridin-2-yl)piperidine-3-carboxylicacid;Z285167286	240.066555	1.65539	positive	enammol	pluskal_enammol_5002_P8_id
JPOIZUVDMRHIIT-UHFFFAOYSA-N	JPOIZUVDMRHIIT	O=C(O)c1ccc(C(F)(F)F)[nH]c1=O	O=C(O)c1ccc(C(F)(F)F)[nH]c1=O	191595-63-8	191595-63-8;2-hydroxy-6-(trifluoromethyl)nicotinic acid;2-Hydroxy-6-trifluoromethylnicotinic acid;2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxylic acid;2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic Acid;2-HYDROXY-6-(TRIFLUOROMETHYL)NICOTINICACID;MFCD01862657;2-hydroxy-6-trifluoromethyl nicotinic acid;(3-(carboxy)-6-trifluoromethyl)pyrid-2-one;2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid;2-hydroxy-6-trifluoromethyl-nicotinic acid;3-Pyridinecarboxylic acid, 1,2-dihydro-2-oxo-6-(trifluoromethyl)-;SCHEMBL3077344;DTXSID90379393;BCP05881;STL490574;AKOS000272925;AKOS000301829;AM86726;CS-W009086;PS-6437;SY057717;FT-0645968;EN300-26316;AB00983680-01;A813500;J-509660;BRD-K85996941-001-03-8;2-Hydroxy-6-(trifluoromethyl)nicotinic acid, AldrichCPR;6-(trifluoromethyl)-2-hydroxypyridine-3-carboxylic acid;Z221592484;2-oxo-6-trifluoromethyl-1,2-dihydropyridine-3-carboxylic acid;2-Oxo-6-(trifluoromethyl)-1,2-dihydro-3-pyridinecarboxylic acid	207.014328	1.88237	both	enammol	pluskal_enammol_5002_P8_id
XHDZXKWUZYFTBS-NTSWFWBYSA-N	XHDZXKWUZYFTBS	Cc1noc(C2C(C(=O)O)C2(C)C)n1	Cc1noc([C@@H]2[C@H](C(=O)O)C2(C)C)n1	2361610-25-3	2361610-25-3;(1S,3R)-2,2-Dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid;EN300-7429976;Z3476966043;rac-(1R,3S)-2,2-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid	196.084792	1.0928	positive	enammol	pluskal_enammol_5002_P8_id
OETGAWNRCYKXNA-UHFFFAOYSA-N	OETGAWNRCYKXNA	O=C(O)c1c(F)cc(OC2CCCCO2)cc1	O=C(O)c1c(F)cc(OC2CCCCO2)cc1	SCHEMBL21499745	SCHEMBL21499745;2-fluoro-4-(oxan-2-yloxy)benzoic acid;2139971-88-1;EN300-6732151	240.079787	1.91218	missing	enammol	pluskal_enammol_5002_P9_id
GMHMXSDZBUXIBZ-UHFFFAOYSA-N	GMHMXSDZBUXIBZ	CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1	CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1	4-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid	4-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid;385381-42-0;4-(4-Methyl-piperidine-1-sulfonyl)-benzoic acid;4-((4-methylpiperidin-1-yl)sulfonyl)benzoic acid;4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid;Cambridge id 7111606;Oprea1_058806;Oprea1_745465;SCHEMBL7050029;MFCD02743331;STK132407;AKOS000112062;LS-04003;EN300-11895;4-[(4-methyl-1-piperidinyl)sulfonyl]benzoic acid;AG-205/40776075;Z53040572;F1386-0345	283.087829	1.64268	both	enammol	pluskal_enammol_5002_P9_id
SOCMTMNWGCJGLA-UHFFFAOYSA-N	SOCMTMNWGCJGLA	Cn1ncc(Cl)c1C(=O)O	Cn1ncc(Cl)c1C(=O)O	4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid	4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid;84547-83-1;4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid;4-chloro-2-methylpyrazole-3-carboxylic acid;MFCD00463989;4-chloro-1-methylpyrazole-5-carboxylic acid;SCHEMBL1431321;DTXSID80350015;SOCMTMNWGCJGLA-UHFFFAOYSA-N;HMS1695P10;STK298612;AKOS000300762;BB 0256691;CS-0099946;EU-0066733;FT-0677362;4-Chloro-2-methyl-pyrazole-3-carboxylic acid;EN300-83470;4-chloro-1-methyl-1H-pyrazole-5-carboxylicacid;SR-01000388937;SR-01000388937-1;F0266-0101;Z275169804	160.003955	0.71699	negative	enammol	pluskal_enammol_5002_P9_id
XVUVNZVHZHYLFI-UHFFFAOYSA-N	XVUVNZVHZHYLFI	O=C(O)c1nn(-c2ccccc2Cl)cc1	O=C(O)c1nn(-c2ccccc2Cl)cc1	1-(2-chlorophenyl)-1H-pyrazole-3-carboxylic acid	1-(2-chlorophenyl)-1H-pyrazole-3-carboxylic acid;1152533-76-0;1-(2-chlorophenyl)pyrazole-3-carboxylic acid;CWB53376;AKOS008118964;EN300-60852;1-(2-chlorophenyl)-1H-pyrazole-3-carboxylicacid;Z362757264	222.019605	1.97918	positive	enammol	pluskal_enammol_5002_P9_id
DAITVOCMWPNFTL-UHFFFAOYSA-N	DAITVOCMWPNFTL	Cc1cc2c(cc1)[nH]c(C(=O)O)c2	Cc1cc2c(cc1)[nH]c(C(=O)O)c2	5-Methyl-1H-indole-2-carboxylic acid	5-Methyl-1H-indole-2-carboxylic acid;10241-97-1;5-Methylindole-2-carboxylic acid;5-Methyl-2-indolecarboxylic acid;MFCD00047166;1H-Indole-2-carboxylic acid, 5-methyl-;CHEMBL23328;5-methyl indole-2-carboxylic acid;4BY;NSC88873;Oprea1_147382;SCHEMBL704614;DAITVOCMWPNFTL-UHFFFAOYSA-;DTXSID20293351;AMY31808;BBL022372;BDBM50009123;NSC-88873;STK158245;AKOS000198799;5-METHYLINDOLE-2-CARBOXYLICACID;CS-W007370;FS-3375;NCGC00338875-01;5-Methyl-1H-indole-2-carboxylic acid #;SY031705;BB 0248950;FT-0620610;FT-0620657;EN300-28968;M-4060;AB01331621-02;A856951;AF-960/00469027;Q27454588;Z235352033;InChI=1/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)	175.063329	1.63668	negative	enammol	pluskal_enammol_5002_P9_id
RAPIFMAMJGZVMX-UHFFFAOYSA-N	RAPIFMAMJGZVMX	O=C(O)c1cc(-c2ccc(F)cc2)no1	O=C(O)c1cc(-c2ccc(F)cc2)no1	3-(4-fluorophenyl)isoxazole-5-carboxylic acid	3-(4-fluorophenyl)isoxazole-5-carboxylic acid;618383-48-5;3-(4-fluorophenyl)-1,2-oxazole-5-carboxylic acid;3-(4-Fluoro-phenyl)-isoxazole-5-carboxylic acid;5-Isoxazolecarboxylic acid, 3-(4-fluorophenyl)-;3-(4-fluorophenyl)-5-isoxazole-carboxylic acid;3-(4-fluorophenyl)-5-isoxazolecarboxylic acid;SCHEMBL3101558;DTXSID50360267;RAPIFMAMJGZVMX-UHFFFAOYSA-N;BBL037377;MFCD05150725;STK341642;AKOS000314535;VS-14110;BB 0241916;CS-0029798;FT-0679633;3-(4-fluorophenyl)isoxazole-5-carboxylicacid;EN300-92891;D84152;3-(4-fluorophenyl)-isoxazole-5-carboxylic acid;A833441;3-(4-FLUORO-PHENYL)-ISOXAZOLE-5-CARBOXYLICACID;Z369737780	207.033171	1.74417	negative	enammol	pluskal_enammol_5002_P9_id
HWTXYSANGDKRDD-UHFFFAOYSA-N	HWTXYSANGDKRDD	Cn1nc(C(=O)O)cc1C1CCCO1	Cn1nc(C(=O)O)cc1C1CCCO1	1888891-92-6	1888891-92-6;1-Methyl-5-(oxolan-2-yl)pyrazole-3-carboxylic acid;EN300-7430937;Z2732728070;1-methyl-5-(oxolan-2-yl)-1H-pyrazole-3-carboxylic acid	196.084792	0.8603799999999997	positive	enammol	pluskal_enammol_5002_P9_id
GLKKQNFVOGCQFU-UHFFFAOYSA-N	GLKKQNFVOGCQFU	COc1nccc(C(=O)O)c1Cl	COc1nccc(C(=O)O)c1Cl	3-Chloro-2-methoxyisonicotinic acid	3-Chloro-2-methoxyisonicotinic acid;1211584-06-3;3-chloro-2-methoxypyridine-4-carboxylic acid;3-Chloro-2-methoxy-isonicotinic acid;4-Pyridinecarboxylicacid,3-chloro-2-methoxy-;SCHEMBL6711806;DTXSID80721004;MFCD13185829;RB3386;AKOS015919591;AM85500;SB31773;DS-17189;3-Chloro-2-methoxyisonicotinic acid, 95%;CS-0018870;FT-0696384;3-Chloro-2-methoxy-4-pyridinecarboxylic acid;EN300-311932;A891875	187.003621	0.92468	both	enammol	pluskal_enammol_5002_P9_id
PQVPFTNOPVBDTO-UHFFFAOYSA-N	PQVPFTNOPVBDTO	Cc1nn(C(C(=O)O)C(C)C)c(C)c1	Cc1nn(C(C(=O)O)C(C)C)c(C)c1	957513-81-4	957513-81-4;2-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methylbutanoic acid;2-(3,5-Dimethyl-pyrazol-1-yl)-3-methyl-butyric acid;2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanoic acid;MFCD08056125;STL414558;AKOS000166530;AKOS016345307;EN300-92562;2-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methylbutanoicacid;Z285571600	196.121178	1.67222	positive	enammol	pluskal_enammol_5002_P10_id
LJAXOFQLRQKTES-UHFFFAOYSA-N	LJAXOFQLRQKTES	CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1	CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1	4-[(3-methylpiperidin-1-yl)sulfonyl]benzoic acid	4-[(3-methylpiperidin-1-yl)sulfonyl]benzoic acid;70111-46-5;4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid;4-(3-Methylpiperidine-1-sulfonyl)benzoic acid;MFCD04035502;AKOS000200110;AKOS016038886;CS-0231541;EN300-10873;4-[(3-methylpiperidin-1-yl)sulfonyl]benzoicacid;SR-01000362893;SR-01000362893-1;Z53035948	283.087829	1.64268	both	enammol	pluskal_enammol_5002_P10_id
MXYAFZMVVOOMGU-STHAYSLISA-N	MXYAFZMVVOOMGU	O=C(O)C1CC1c1nc(C(F)(F)F)no1	O=C(O)[C@@H]1C[C@@H]1c1nc(C(F)(F)F)no1	2361735-64-8	2361735-64-8;(1R,2S)-2-[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid;EN300-7427601;Z3069842367;rac-(1R,2S)-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid	222.025227	1.16708	negative	enammol	pluskal_enammol_5002_P10_id
XKEJSMNMNFCNDO-UHFFFAOYSA-N	XKEJSMNMNFCNDO	CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2	CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2	852400-33-0	852400-33-0;(1-Methyl-2,4-dioxo-1,3-diaza-spiro[4.5]dec-3-yl)-acetic acid;2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetic Acid;(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetic acid;2-{1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid;BBL030575;MFCD06655361;STK638774;AKOS000272905;VS-09903;EN300-12585;A923568;SR-01000065982;SR-01000065982-1;Z85934645;2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)aceticAcid	240.111007	0.6678999999999993	both	enammol	pluskal_enammol_5002_P10_id
SVACPAYDZRMRNE-UHFFFAOYSA-N	SVACPAYDZRMRNE	Cc1nc2c(cc1)c(C)c(C(=O)O)s2	Cc1nc2c(cc1)c(C)c(C(=O)O)s2	AKOS033636063	AKOS033636063;Z1863450132;3,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid	207.0354	2.01879	both	enammol	pluskal_enammol_5002_P10_id
GZKKBIVLRCOXRB-UHFFFAOYSA-N	GZKKBIVLRCOXRB	CC(O)(C(=O)O)C1CCOC1	CC(O)(C(=O)O)C1CCOC1	2-hydroxy-2-(oxolan-3-yl)propanoic acid	2-hydroxy-2-(oxolan-3-yl)propanoic acid;1537043-47-2;AKOS017856282;2-hydroxy-2-(oxolan-3-yl)propanoicacid;EN300-217494	160.073559	-0.1414999999999999	negative	enammol	pluskal_enammol_5002_P10_id
ADKWDRQMDHFTJP-UHFFFAOYSA-N	ADKWDRQMDHFTJP	Cc1c2c(C(=O)O)c[nH]c2ccc1	Cc1c2c(C(=O)O)c[nH]c2ccc1	4-methyl-1H-indole-3-carboxylic acid	4-methyl-1H-indole-3-carboxylic acid;858515-65-8;4-METHYLINDOLE-3-CARBOXYLIC ACID;MFCD07776742;1H-Indole-3-carboxylicacid, 4-methyl-;SCHEMBL3995494;DTXSID80651655;4-methyl-1H-indole-3-carboxylicacid;AKOS005362549;CS-W003420;DS-0963;FS-3569;AC-29409;SY024473;FT-0761162;EN300-52731;Z385446072	175.063329	1.63668	negative	enammol	pluskal_enammol_5002_P10_id
WFMJTDBJJUEDDH-UHFFFAOYSA-N	WFMJTDBJJUEDDH	COc1nc(C(=O)O)c(Cl)cc1	COc1nc(C(=O)O)c(Cl)cc1	3-Chloro-6-methoxypyridine-2-carboxylic acid	3-Chloro-6-methoxypyridine-2-carboxylic acid;856836-44-7;3-chloro-6-methoxypicolinic acid;MFCD11044291;SCHEMBL3864386;3-chloro-6-methoxypicolinicacid;DTXSID10679867;WFMJTDBJJUEDDH-UHFFFAOYSA-N;AC6970;AKOS016008546;AB62921;AC-23487;BS-24311;SY013178;CS-0212005;FT-0755322;EN300-6492842;Z221432352	187.003621	0.92468	positive	enammol	pluskal_enammol_5002_P10_id
VGRKTBCYYSNKBO-UHFFFAOYSA-N	VGRKTBCYYSNKBO	Cc1c(C(=O)O)c(=O)oc2c1ccc(F)c2	Cc1c(C(=O)O)c(=O)oc2c1ccc(F)c2	7-fluoro-4-methyl-2-oxo-2H-chromene-3-carboxylic acid	7-fluoro-4-methyl-2-oxo-2H-chromene-3-carboxylic acid;536741-68-1;7-FLUORO-4-METHYL-2-OXOCHROMENE-3-CARBOXYLIC ACID;AKOS033323411;CCG-356046;CS-0231047;EN300-106803;7-fluoro-4-methyl-2-oxo-2H-chromene-3-carboxylicacid;Z1407794103;7-Fluoro-4-methyl-2-oxo-2H-1-benzopyran-3-carboxylic acid	222.032837	2.30077	negative	enammol	pluskal_enammol_5002_P11_id
OKPHGWXJQSOYAX-UHFFFAOYSA-N	OKPHGWXJQSOYAX	Cc1cc(C)c2cc(C(=O)O)sc2n1	Cc1cc(C)c2cc(C(=O)O)sc2n1	4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid	4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid;885461-14-3;SCHEMBL16516662;DTXSID501222084;AKOS000122963;CS-0225536;EN300-12419;4,6-dimethylthieno[2,3-b]pyridine-2-carboxylicacid;Z119990446;4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid, AldrichCPR	207.0354	2.01879	both	enammol	pluskal_enammol_5002_P11_id
GAWOWSPTVYXGLC-UHFFFAOYSA-N	GAWOWSPTVYXGLC	O=C(NC1(C(=O)O)CCCC1)c1c(Cl)c(F)ccc1	O=C(NC1(C(=O)O)CCCC1)c1c(Cl)c(F)ccc1	AKOS019934904	AKOS019934904;Z1443819011;1-(2-chloro-3-fluorobenzamido)cyclopentane-1-carboxylic acid	285.056799	2.551590000000001	both	enammol	pluskal_enammol_5002_P11_id
QSJHENXHFPTGKD-UHFFFAOYSA-N	QSJHENXHFPTGKD	O=C(O)c1cn2ccccc2c1	O=C(O)c1cn2ccccc2c1	indolizine-2-carboxylic acid	indolizine-2-carboxylic acid;3189-48-8;2-indolizinecarboxylic acid;MFCD00266289;2-Indolizine, carboxylic acid;SCHEMBL1759104;DTXSID00344214;AKOS005254214;AB05495;indolizine-2-carboxylic acid, AldrichCPR;BS-13714;FT-0738889;EN300-75775;F51524;A875772;AE-473/30684054;F2135-1161	161.047678	1.36858	missing	enammol	pluskal_enammol_5002_P11_id
OZPVUHXYZAMXDY-UHFFFAOYSA-N	OZPVUHXYZAMXDY	Cc1nn(C(C)CC(=O)O)c(C)c1C	Cc1nn(C(C)CC(=O)O)c(C)c1C	3-(3,4,5-Trimethyl-pyrazol-1-yl)-butyric acid	3-(3,4,5-Trimethyl-pyrazol-1-yl)-butyric acid;890593-65-4;3-(3,4,5-trimethyl-1H-pyrazol-1-yl)butanoic acid;3-(3,4,5-trimethylpyrazol-1-yl)butanoic acid;MLS000067244;CHEMBL1540344;HMS2476E07;STL232086;AKOS000270493;AKOS016039974;SMR000124759;AP-124/43383127;3-(3,4,5-trimethyl-1H-pyrazol-1-yl)butanoicacid;Z274553506	196.121178	1.67993	positive	enammol	pluskal_enammol_5002_P11_id
MCMRHIIVSHWBEA-UHFFFAOYSA-N	MCMRHIIVSHWBEA	O=C(O)C1CCCN1C(=O)NC1CCCCC1	O=C(O)C1CCCN1C(=O)NC1CCCCC1	1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic Acid	1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic Acid;674299-62-8;MLS001000853;SCHEMBL5950255;DTXSID501333168;HMS2828P06;1-[(cyclohexylamino)carbonyl]proline;AKOS000127768;AKOS016606051;SMR000497786;CS-0249232;EN300-42831;SR-01000268675;1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylicAcid;SR-01000268675-1;Z235252511	240.147392	1.5776999999999997	both	enammol	pluskal_enammol_5002_P11_id
NGQCLCZMPCCOAN-UHFFFAOYSA-N	NGQCLCZMPCCOAN	N#Cc1cc2c(C(=O)O)cnn2cc1	N#Cc1cc2c(C(=O)O)cnn2cc1	5-cyanopyrazolo[1,5-a]pyridine-3-carboxylic acid	5-cyanopyrazolo[1,5-a]pyridine-3-carboxylic acid;1352900-89-0;CEC90089;AKOS022703321;EN300-175500;5-cyanopyrazolo[1,5-a]pyridine-3-carboxylicacid;Z1551930469	187.038176	0.5805499999999999	negative	enammol	pluskal_enammol_5002_P11_id
PHHZCIOPSFQASN-UHFFFAOYSA-N	PHHZCIOPSFQASN	Cc1cc2c(cc1)c(C(=O)O)c[nH]2	Cc1cc2c(cc1)c(C(=O)O)c[nH]2	6-methyl-1H-indole-3-carboxylic acid	6-methyl-1H-indole-3-carboxylic acid;209920-43-4;6-METHYLINDOLE-3-CARBOXYLIC ACID;MFCD06203633;6-methylindole-3-carboxylicacid;6-methyl-3-indolecarboxylic acid;(R)-Ethyl D-lactate;SCHEMBL2659416;AMY2853;DTXSID80593329;PHHZCIOPSFQASN-UHFFFAOYSA-N;BCP15604;AKOS005362542;CS-W022510;FS-3039;SB15153;SY058808;FT-0687189;EN300-53545;A879313;J-518911;Z385446074;WB1	175.063329	1.63668	negative	enammol	pluskal_enammol_5002_P11_id
CLNKGFSOZUDJGG-UHFFFAOYSA-N	CLNKGFSOZUDJGG	Cc1c(-c2cn(C)nc2)sc(C(=O)O)c1	Cc1c(-c2cn(C)nc2)sc(C(=O)O)c1	4-methyl-5-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxylic acid	4-methyl-5-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxylic acid;1171535-15-1;4-methyl-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylic acid;MFCD09701864;STK352304;AKOS005168289;EN300-92609;4-methyl-5-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxylicacid;4-METHYL-5-(1-METHYL-1H-PYRAZOL-4-YL)-2-THIOPHENECARBOXYLIC ACID	222.046299	1.66578	positive	enammol	pluskal_enammol_5002_P12_id
KMAKOBLIOCQGJP-UHFFFAOYSA-N	KMAKOBLIOCQGJP	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[nH]c2ccccc12	Indole-3-carboxylic acid	"Indole-3-carboxylic acid;771-50-6;1H-Indole-3-carboxylic acid;3-Indoleformic acid;3-Carboxyindole;3-Indolecarboxylic acid;Indole-3-carboxylicacid;3-Indolylcarboxylic acid;indole-3-carboxylate;MFCD00005624;CHEBI:24809;.beta.-Indolylcarboxylic acid;59711R38B0;beta-Indolylcarboxylic acid;ICO;EINECS 212-231-6;3-Indoleformate;4ahu;3-indolecarboxylic;UNII-59711R38B0;3-Indolecarboxylate;3-indole carboxylic;3-Indolylcarboxylate;3-Indolecarboxylicacid;Tropisetron impurity B;Indole - 3 Carboxylate;Indole 3-carboxylic acid;Indole-3 carboxylic acid;3-Indole Carboxylic acid;Indole - 3 Carboxylic acid;Oprea1_560034;SCHEMBL64182;CHEMBL387527;BDBM93015;Indole-3-carboxylic acid, 99%;AMY2761;DTXSID50227886;ACT03587;ALBB-007628;BCP26648;CS-D0682;s4860;STK500561;INDOLE-.BETA.-CARBOXYLIC ACID;AKOS001071938;AC-2264;CCG-266287;FS-1053;SB14951;SDCCGMLS-0065969.P001;NCGC00323250-01;HY-40161;SY004104;1-(2-methoxyphenyl)piperazinehydrochloride;DB-011569;A9767;FT-0627218;I0028;""3-Indoleformic acid;Indole-3-carboxylic Acid"";EN300-13123;C19837;I-2320;AB00443727-03;Indole-3-carboxylic acid, ReagentPlus(R), 99%;Indole-3-carboxylic acid, purum, >=98.0% (T);J-400967;Q-102571;Q27103090;Z89283908;F2147-0150;Indole-3-carboxylic acid, Vetec(TM) reagent grade, 98%;TROPISETRON HYDROCHLORIDE IMPURITY B [EP IMPURITY];Tropisetron impurity B, European Pharmacopoeia (EP) Reference Standard;Indole-3-carboxylic acid pound>>1H-Indole-3-carboxylic acid pound>>3-Carboxyindole"	161.047678	1.3829699999999998	negative	enammol	pluskal_enammol_5002_P12_id
OLNYNTKNRVFVBI-UHFFFAOYSA-N	OLNYNTKNRVFVBI	Cc1c2[nH]c(C(=O)O)cc2ccc1	Cc1c2[nH]c(C(=O)O)cc2ccc1	7-methyl-1H-indole-2-carboxylic acid	"7-methyl-1H-indole-2-carboxylic acid;18474-60-7;7-Methylindole-2-carboxylic acid;1H-Indole-2-carboxylic acid, 7-methyl-;MFCD00047168;SCHEMBL2042234;DTXSID70391174;STK357313;AKOS000143560;1H-Indole-2-carboxylicacid,7-methyl-;CS-W005593;SB15195;7-Methylindole-2-carboxylic acid, 95%;NCGC00330118-01;AS-18958;SY192480;BB 0220019;FT-0621455;EN300-83098;M-4074;AB01324096-02;A812886;Z285234008;""7-methyl-1H-indole-2-carboxylic acid;7-Methylindole-2-carboxylic acid"""	175.063329	1.63668	negative	enammol	pluskal_enammol_5002_P12_id
JRVUCYYNYUHHSI-UHFFFAOYSA-N	JRVUCYYNYUHHSI	Cc1c2c(C)c(C(=O)O)sc2ncc1	Cc1c2c(C)c(C(=O)O)sc2ncc1	3,4-dimethylthieno[2,3-b]pyridine-2-carboxylic acid	3,4-dimethylthieno[2,3-b]pyridine-2-carboxylic acid;1050884-45-1;AKOS023166427;CS-0246627;EN300-33480;3,4-dimethylthieno[2,3-b]pyridine-2-carboxylicacid;Z353716314	207.0354	2.01879	both	enammol	pluskal_enammol_5002_P12_id
PUWWRVCWHZQCNL-UHFFFAOYSA-N	PUWWRVCWHZQCNL	Cc1nn(C(C)C(C)C(=O)O)c(C)c1	Cc1nn(C(C)C(C)C(=O)O)c(C)c1	MLS-0463289.0001	MLS-0463289.0001;CHEMBL1974923;BDBM89490;cid_45596943;AKOS017523726;MLS-0463289.0002;3-(3,5-dimethyl-1-pyrazolyl)-2-methylbutanoic acid;3-(3,5-dimethylpyrazol-1-yl)-2-methyl-butanoic acid;3-(3,5-dimethylpyrazol-1-yl)-2-methyl-butyric acid;3-(3,5-dimethylpyrazol-1-yl)-2-methylbutanoic acid;Z1274167323;3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylbutanoic acid	196.121178	1.67222	positive	enammol	pluskal_enammol_5002_P12_id
UPOUDFIJFPHRAN-UHFFFAOYSA-N	UPOUDFIJFPHRAN	Cc1cc(C(=O)O)ncc1C(F)F	Cc1cc(C(=O)O)ncc1C(F)F	5-(Difluoromethyl)-4-methylpyridine-2-carboxylic acid	5-(Difluoromethyl)-4-methylpyridine-2-carboxylic acid;5-(difluoromethyl)-4-methylpicolinic acid;1805010-01-8;TQU0453;EN300-6496962;Z1726067192	187.044485	1.86169	positive	enammol	pluskal_enammol_5002_P12_id
VUCHWJUTZNNJOL-UHFFFAOYSA-N	VUCHWJUTZNNJOL	O=C(O)C1CCCN(C(=O)c2c(F)ccc(Cl)c2)C1	O=C(O)C1CCCN(C(=O)c2c(F)ccc(Cl)c2)C1	AKOS000154973	AKOS000154973;Z285194478;1-(5-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid	285.056799	2.361190000000001	both	enammol	pluskal_enammol_5002_P12_id
MFDFGXAEYPOBHG-UHFFFAOYSA-N	MFDFGXAEYPOBHG	O=C(O)CCn1c(=O)oc2c1ccc(Cl)c2	O=C(O)CCn1c(=O)oc2c1ccc(Cl)c2	17124-56-0	17124-56-0;3-(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid;3-(6-Chloro-2-oxo-benzooxazol-3-yl)-propionic acid;3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid;3-(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid;3-(6-Chloro-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid;DTXSID00424449;MFCD07339245;STK803269;AKOS000302920;LS-03963;CS-0208383;EN300-14302;Z99599882;3-(6-Chloro-2-oxobenzo[d]oxazol-3(2H)-yl)propanoicacid	241.014185	2.19407	negative	enammol	pluskal_enammol_5002_P12_id
QBBKZWYMVFEWSI-UHFFFAOYSA-N	QBBKZWYMVFEWSI	O=C(O)Cc1ccc2cnccc2c1	O=C(O)Cc1ccc2cnccc2c1	2-(isoquinolin-6-yl)acetic acid	2-(isoquinolin-6-yl)acetic acid;1000545-64-1;Isoquinolin-6-yl-acetic acid;2-isoquinolin-6-ylacetic acid;2-?(Isoquinolin-?6-?yl)?acetic acid;6-Isoquinolineacetic acid;(Isoquinolin-6-yl)acetic acid;SCHEMBL2698312;DTXSID60598054;MFCD09925161;AKOS006312843;SB30015;100054-56-6;CS-0215973;FT-0710029;EN300-316256;A898759;J-506447;W-204328	187.063329	1.37877	positive	enammol	pluskal_enammol_5002_P13_id
IPDOBVFESNNYEE-UHFFFAOYSA-N	IPDOBVFESNNYEE	O=C(O)c1c2[nH]ccc2ccc1	O=C(O)c1c2[nH]ccc2ccc1	Indole-7-carboxylic acid	Indole-7-carboxylic acid;1H-Indole-7-carboxylic acid;1670-83-3;MFCD00210442;7-CARBOXYINDOLE;CHEMBL2018159;1~{H}-indole-7-carboxylic acid;7-Indolecarboxylic acid;EINECS 216-801-5;Indole-7-carboxlic acid;indole 7-carboxylic acid;1H-indol-7-carboxylic acid;Oprea1_470510;Oprea1_510927;SCHEMBL336234;DTXSID1061869;HMS1676K22;K7YV38W955;BCP26405;BBL011740;BDBM50607375;STK802546;AKOS000210867;AC-4496;CC-0741;CS-W016137;PB25992;BP-10137;SY018597;A3703;AM20060417;EU-0067136;FT-0607905;I0606;EN300-86038;I-2360;SR-01000392072;Q-102577;SR-01000392072-1;Z274503298;KXQ	161.047678	1.3829699999999998	missing	enammol	pluskal_enammol_5002_P13_id
DAKPDLGSYANEDN-UHFFFAOYSA-N	DAKPDLGSYANEDN	Cc1cc(-c2c(C(=O)O)cc(C)o2)no1	Cc1cc(-c2c(C(=O)O)cc(C)o2)no1	5-Methyl-2-(5-methyl-1,2-oxazol-3-yl)furan-3-carboxylic acid	5-Methyl-2-(5-methyl-1,2-oxazol-3-yl)furan-3-carboxylic acid;2137754-09-5;AKOS034018984;EN300-384221;Z2755722433	207.053158	1.70549	positive	enammol	pluskal_enammol_5002_P13_id
UJYUJDHVBRLJHG-UHFFFAOYSA-N	UJYUJDHVBRLJHG	CCc1c(C(=O)O)sc(-n2cccc2)n1	CCc1c(C(=O)O)sc(-n2cccc2)n1	4-ethyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxylic acid	4-ethyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxylic acid;1610377-11-1;4-ethyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylic acid;MFCD26130172;4-Ethyl-2-(1H-pyrrol-1-yl)thiazole-5-carboxylic acid;STL445700;AKOS021982451;BS-3239;SB63025;CS-0447586;EN300-186681;4-Ethyl-2-(1H-pyrrol-1-yl)thiazole-5-carboxylicacid;F8888-4815;Z1813099132	222.046299	1.89497	both	enammol	pluskal_enammol_5002_P13_id
AAHYTWRSQZFZCM-UHFFFAOYSA-N	AAHYTWRSQZFZCM	Cn1nc(C(F)F)cc1C(=O)O	Cn1nc(C(F)F)cc1C(=O)O	3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID	3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID;1052617-38-5;MFCD09971822;5-(difluoromethyl)-2-methylpyrazole-3-carboxylic acid;SCHEMBL19556297;AAHYTWRSQZFZCM-UHFFFAOYSA-N;CSB61738;STL583865;AKOS006313211;LS-08993;SY204785;BB 0259995;D96338;EN300-260047;Z1198266917;3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID;3-(Difluoromethyl)-1-methyl-1H-pyrazole-5-carboxylic acid, AldrichCPR	176.039734	0.94648	negative	enammol	pluskal_enammol_5002_P13_id
UYBHGRFXSSIUGU-UHFFFAOYSA-N	UYBHGRFXSSIUGU	CC1(C(=O)O)CCN(C(=O)c2c(F)cc(Cl)cc2)C1	CC1(C(=O)O)CCN(C(=O)c2c(F)cc(Cl)cc2)C1	AKOS012447853	AKOS012447853;Z1095314046;1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid	285.056799	2.361190000000001	both	enammol	pluskal_enammol_5002_P13_id
ZANKQPFRINQWLM-UHFFFAOYSA-N	ZANKQPFRINQWLM	Cc1c(C(=O)O)cnn1C(C)C(C)C	Cc1c(C(=O)O)cnn1C(C)C(C)C	1872341-39-3	1872341-39-3;5-Methyl-1-(3-methylbutan-2-yl)pyrazole-4-carboxylic acid;5-methyl-1-(3-methylbutan-2-yl)-1H-pyrazole-4-carboxylic acid;AT23669;WS-01983;EN300-2827282;Z2301601279	196.121178	1.9973	positive	enammol	pluskal_enammol_5002_P13_id
DPBXCLYXJCGTOU-UHFFFAOYSA-N	DPBXCLYXJCGTOU	O=C(O)c1c(C(F)(F)F)c2ccccc2nc1	O=C(O)c1c(C(F)(F)F)c2ccccc2nc1	4-(trifluoromethyl)quinoline-3-carboxylic Acid	4-(trifluoromethyl)quinoline-3-carboxylic Acid;155495-82-2;3-Quinolinecarboxylic acid, 4-(trifluoromethyl)-;4-(trifluoromethyl)quinoline-3-carboxylicacid;DTXSID60453932;DPBXCLYXJCGTOU-UHFFFAOYSA-N;MFCD08458130;AKOS000117979;AM85607;SB71789;TS-03369;CS-0156036;FT-0732015;EN300-27608;(R)-(+)-2,3,4,5,6-PENTAFLUOROSTYRENEOXIDE;4-(trifluoromethyl)quinoline-3-carboxylic acid, >98%;Z235344875	241.035063	2.4139600000000003	both	enammol	pluskal_enammol_5002_P13_id
RLOHOBNEYHBZID-UHFFFAOYSA-N	RLOHOBNEYHBZID	Cn1cc(C(=O)O)c(C(F)F)n1	Cn1cc(C(=O)O)c(C(F)F)n1	3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID	3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID;176969-34-9;1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-;3-(DIFLUOROMETHYL)-1-METHYLPYRAZOLE-4-CARBOXYLIC ACID;3-difluoromethyl-1-methylpyrazole-4-carboxylic acid;MFCD11865267;1-methyl-3-(difluoromethyl)-1H-pyrazole-4-carboxylic acid;UNII-20527OAN56;20527OAN56;3-Difluoromethyl-1-methyl-1H-pyrazol-4-carboxylic acid;EC 700-093-4;SCHEMBL20141;AMY3641;DTXSID80597105;1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl-;CSAA798670;Fluxapyroxad metabolite M700F001;BCP06762;STL583998;AKOS015908989;CS-W021775;SB21896;AC-27621;AS-10658;SY068234;D4949;FT-0686495;EN300-116871;Fluxapyroxad (BAS 700 F)-TP CSAA798670;A851862;difluoromethyl-1-methyl-1H-pyrazole-4-carboxylic acid;Q27253425;3-difluoromethyl-1-methyl-1H-pyrazole-4-carboxylic acid;F8889-4430;Z1255391769;1H-Pyrazole-4-carboxylicacid,3-(difluoromethyl)-1-methyl-;3-difluoromethyl-1-methyl-1H-pyrazol-4-ylcarboxylic acid;3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID	176.039734	0.94648	negative	enammol	pluskal_enammol_5002_P14_id
MESLCUOAZZCUOE-UHFFFAOYSA-N	MESLCUOAZZCUOE	O=C(O)c1c(C(F)(F)F)scn1	O=C(O)c1c(C(F)(F)F)scn1	5-(Trifluoromethyl)-1,3-thiazole-4-carboxylic acid	5-(Trifluoromethyl)-1,3-thiazole-4-carboxylic acid;900530-68-9;5-(Trifluoromethyl)thiazole-4-carboxylic acid;5-Trifluoromethyl-thiazole-4-carboxylic acid;MFCD09991771;SCHEMBL5117622;MESLCUOAZZCUOE-UHFFFAOYSA-N;AKOS006314764;SB39727;SY123301;TS-02790;5-(Trifluoromethyl)thiazole-4-carboxylicacid;CS-0038768;EN300-93566	196.975834	1.75068	negative	enammol	pluskal_enammol_5002_P14_id
BMLRDVCKJXMASM-UHFFFAOYSA-N	BMLRDVCKJXMASM	O=C(O)CCn1c(=O)oc2ccccc21	O=C(O)CCn1c(=O)oc2ccccc21	13610-59-8	13610-59-8;3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid;3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid;3-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid;3-(2-oxobenzo[d]oxazol-3(2h)-yl)propanoic acid;3-(2-oxo-benzooxazol-3-yl)propionic acid;3-(2-Oxo-benzooxazol-3-yl)-propionic acid;3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoate;6H6;Maybridge1_008314;Oprea1_658773;Oprea1_757173;SCHEMBL2008321;CHEMBL4449480;HMS565B20;3-(3-benzoxazolonyl)propanoic acid;BBL008294;CCG-44899;MFCD00052166;STK738252;3-(2-carboxyethyl)-2-benzoxazolinone;AKOS000112000;PS-4655;SDCCGMLS-0066254.P001;3(2H)-Benzoxazolepropanoicacid,2-oxo-;CS-0445457;EU-0099914;FT-0613582;EN300-13213;3-(2-oxobenzo[d]oxazol-3(2h)-yl)propanoicacid;SR-01000400072;SR-01000400072-1;SR-01000400072-2;Z57728665;F1546-0001;3-(2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-3-YL)PROPANOICACID	207.053158	1.54067	negative	enammol	pluskal_enammol_5002_P14_id
FQCOYYZFWUEYJN-UHFFFAOYSA-N	FQCOYYZFWUEYJN	O=C(O)C1CCN1S(=O)(=O)c1ccccc1	O=C(O)C1CCN1S(=O)(=O)c1ccccc1	SCHEMBL21519741	SCHEMBL21519741;DTXSID601253995;AKOS033761851;1-(Phenylsulfonyl)-2-azetidinecarboxylic acid;Z211003726;69539-49-7;1-(benzenesulfonyl)azetidine-2-carboxylic acid	241.040879	0.4261899999999998	both	enammol	pluskal_enammol_5002_P14_id
LKLKDFKQBJWONS-UHFFFAOYSA-N	LKLKDFKQBJWONS	O=C(O)c1ccc2ccccn12	O=C(O)c1ccc2ccccn12	indolizine-3-carboxylic acid	indolizine-3-carboxylic acid;1259060-82-6;3-indolizinecarboxylic acid;indolizine-3-carboxylicacid;SCHEMBL16973593;AKOS015867010;CS-0309036;EN300-152920	161.047678	1.36858	negative	enammol	pluskal_enammol_5002_P14_id
ZGDYWQBWFDTHJW-UHFFFAOYSA-N	ZGDYWQBWFDTHJW	O=C(O)Cc1cncc2ccccc12	O=C(O)Cc1cncc2ccccc12	2-(isoquinolin-4-yl)acetic acid	"2-(isoquinolin-4-yl)acetic acid;763024-93-7;2-isoquinolin-4-ylacetic acid;4-isoquinolinylacetic acid;SCHEMBL3711732;2-(isoquinolin-4-yl)aceticacid;ZGDYWQBWFDTHJW-UHFFFAOYSA-N;AKOS013253934;CS-0345749;EN300-302139;A917707;F1909-1800;2-(isoquinolin-4-yl)acetic acid hydrochloride;53366-30-6;""2-isoquinolin-4-ylacetic acid;hydrochloride"";SCHEMBL4810594;KCAQWNKLRHEAMQ-UHFFFAOYSA-N;AKOS030758263;isoquinolin4-yl-acetic acid hydrochloride salt;EN300-300934;isoquinolin-4-yl-acetic acid hydrochloride salt;Z2515203657"	187.063329	1.37877	positive	enammol	pluskal_enammol_5002_P14_id
ZLYXWUNQWRXGGZ-UHFFFAOYSA-N	ZLYXWUNQWRXGGZ	O=C(O)C1CCCN(C(=O)c2c(F)cccc2Cl)C1	O=C(O)C1CCCN(C(=O)c2c(F)cccc2Cl)C1	1-(2-chloro-6-fluorobenzoyl)piperidine-3-carboxylic acid	1-(2-chloro-6-fluorobenzoyl)piperidine-3-carboxylic acid;1017214-09-3;starbld0001402;MFCD09813803;AKOS000151378;AKOS016352684;Z85893787	285.056799	2.361190000000001	both	enammol	pluskal_enammol_5002_P14_id
DHDJIMYHPMEMTR-UHFFFAOYSA-N	DHDJIMYHPMEMTR	Cc1cc(C)c2c(N)c(C(=O)O)sc2n1	Cc1cc(C)c2c(N)c(C(=O)O)sc2n1	58327-76-7	58327-76-7;3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid;3-Amino-4,6-dimethyl-thieno[2,3-b]pyridine-2-carboxylic acid;3-Amino-4,6-dimethylthieno(2,3-b)pyridine-2-carboxylic acid;533S47APHU;MFCD01085687;3-Amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylicacid;Thieno(2,3-b)pyridine-2-carboxylic acid, 3-amino-4,6-dimethyl-;UNII-533S47APHU;Oprea1_028367;Oprea1_131133;SCHEMBL14954934;DTXSID60350235;3-amino-4,6-dimethylthieno [2,3-b]pyridine-2-carboxylic acid;STK034082;AKOS000117421;AT10594;CCG-106660;CS-10372;PD121354;BB 0252091;CS-0116772;FT-0677062;EN300-11690;A869475;SR-01000433816;J-511601;SR-01000433816-1;Q27261057;Z57202555;3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic;F0902-5992;3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid, AldrichCPR;884240-57-7	222.046299	1.22038	positive	enammol	pluskal_enammol_5002_P14_id
IULWOQYXUCMXJG-UHFFFAOYSA-N	IULWOQYXUCMXJG	O=C(O)c1cn(C(F)F)nc1	O=C(O)c1cn(C(F)F)nc1	1-(difluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(difluoromethyl)-1H-pyrazole-4-carboxylic acid;1174305-81-7;1-(difluoromethyl)pyrazole-4-carboxylic acid;SCHEMBL12496800;ZWB30581;MFCD11558118;STL414977;AKOS005169485;AT13602;CS-0129562;EN300-92468;1-(difluoromethyl)-1H-pyrazole-4-carboxylicacid;A1-06242;1-(2,2-Difluoromethyl)-1H-pyrazole-4-carboxylic acid;F8880-2854;Z1041196404	162.024084	0.92169	negative	enammol	pluskal_enammol_5002_P15_id
VCVMMDKNWZFRIP-UHFFFAOYSA-N	VCVMMDKNWZFRIP	Cc1c(C(=O)O)c(C(F)F)n[nH]1	Cc1c(C(=O)O)c(C(F)F)n[nH]1	1703774-35-9	1703774-35-9;3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid;5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid;SCHEMBL21152;SCHEMBL22637869;VCVMMDKNWZFRIP-UHFFFAOYSA-N;AKOS026727273;CS-0077351;EN300-90926;D73900;Z1696822353;5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylicacid	176.039734	1.18979	both	enammol	pluskal_enammol_5002_P15_id
ADODKNPTCRCQJX-UHFFFAOYSA-N	ADODKNPTCRCQJX	O=C(O)c1ncc(-c2ccc(Cl)cc2)o1	O=C(O)c1ncc(-c2ccc(Cl)cc2)o1	5-(4-chlorophenyl)-1,3-oxazole-2-carboxylic acid	"5-(4-chlorophenyl)-1,3-oxazole-2-carboxylic acid;1017-03-4;5-(4-Chlorophenyl)oxazole-2-carboxylic Acid;1082076-32-1;EN300-216591;5-(4-chlorophenyl)-1,3-oxazole-2-carboxylicacid;sodium 5-(4-chlorophenyl)-1,3-oxazole-2-carboxylate;1514835-57-4;""sodium;5-(4-chlorophenyl)-1,3-oxazole-2-carboxylate"";EN300-215330;sodium5-(4-chlorophenyl)-1,3-oxazole-2-carboxylate;Z1463282293"	223.003621	2.25847	missing	enammol	pluskal_enammol_5002_P15_id
YKGBSBFRRDPBPB-UHFFFAOYSA-N	YKGBSBFRRDPBPB	CN(CC(=O)O)C1CCS(=O)(=O)C1	CN(CC(=O)O)C1CCS(=O)(=O)C1	51070-58-7	"51070-58-7;N-(1,1-DIOXIDOTETRAHYDRO-3-THIENYL)-N-METHYLGLYCINE;2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid;[(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-methyl-amino]-acetic acid;N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methylglycine;2-[(1,1-dioxo-1lambda6-thiolan-3-yl)(methyl)amino]acetic acid;BAS 00312652;SCHEMBL14673248;BCA07058;MFCD00456688;STK370732;[(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)methyl-amino]acetic acid;AKOS000269416;AKOS016039499;RS-0315;CS-0314754;EN300-57403;F1068-0165;[(1,1-dioxo-tetrahydro-1lambda6-thiophen-3-yl)-methyl-amino]-acetic acid, AldrichCPR;2-[(1,1-dioxo-1lambda6-thiolan-3-yl)(methyl)amino]acetic acid hydrochloride;1052550-21-6;[(1,1-dioxidotetrahydrothien-3-yl)(methyl)amino]acetic acid hydrochloride;""2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid;hydrochloride"";F1068-0183;AKOS023552810;CS-0234721;EN300-14628;Z104442460;N-(1,1-Dioxidotetrahydro-3-thienyl)-N-methylglycine hydrochloride;2-[(1,1-dioxo-1lambda6-thiolan-3-yl)(methyl)amino]aceticacidhydrochloride;N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-methylglycine hydrochloride;2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)(methyl)amino]acetic acid hydrochloride;N-methyl-N-(tetrahydro-1,1-dioxido-3-thienyl)-Glycine, hydrochloride (1:1)"	207.056529	-0.8100999999999994	both	enammol	pluskal_enammol_5002_P15_id
LCWJZPXKKPAQRB-UHFFFAOYSA-N	LCWJZPXKKPAQRB	O=C(O)C1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1	O=C(O)C1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1	1-(5-chloro-2-fluorobenzoyl)piperidine-4-carboxylic acid	1-(5-chloro-2-fluorobenzoyl)piperidine-4-carboxylic acid;1016527-84-6;AKOS000152445;EN300-1193933;Z285193112	285.056799	2.361190000000001	both	enammol	pluskal_enammol_5002_P15_id
QJXFWYXZXLRASZ-UHFFFAOYSA-N	QJXFWYXZXLRASZ	Cc1c2ncccc2c(C(=O)O)cc1	Cc1c2ncccc2c(C(=O)O)cc1	8-methylquinoline-5-carboxylic acid	"8-methylquinoline-5-carboxylic acid;74316-52-2;5-Quinolinecarboxylicacid, 8-methyl-;8-methyl-5-quinolinecarboxylic acid;SCHEMBL3901228;DTXSID20513743;QJXFWYXZXLRASZ-UHFFFAOYSA-N;8-Methylquinoline-5-carboxylicacid;AKOS000132129;SB67960;EN300-345733;8-methylquinoline-5-carboxylic acid hydrochloride;2344685-21-6;""8-Methylquinoline-5-carboxylic acid;hydrochloride"";EN300-7354861;Z3676767355"	187.063329	1.70358	positive	enammol	pluskal_enammol_5002_P15_id
KUDYWISGEFWOJH-UHFFFAOYSA-N	KUDYWISGEFWOJH	O=C(O)c1noc2c1cc(Cl)cc2	O=C(O)c1noc2c1cc(Cl)cc2	5-chloro-1,2-benzoxazole-3-carboxylic acid	5-chloro-1,2-benzoxazole-3-carboxylic acid;108805-37-4;5-Chlorobenzo[d]isoxazole-3-carboxylic acid;AKOS022918623;AT33885;5-chloro-1,2-benzoxazole-3-carboxylicacid;CS-0145324;EN300-373612;Z2732748776	196.987971	1.69627	missing	enammol	pluskal_enammol_5002_P15_id
RONDSKCEXBOFNY-UHFFFAOYSA-N	RONDSKCEXBOFNY	O=C(O)C1CC(=O)N(c2cc(F)cc(F)c2)C1	O=C(O)C1CC(=O)N(c2cc(F)cc(F)c2)C1	1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;926229-10-9;MFCD08443042;STL096188;AKOS000126098;AKOS017259318;BS-4499;EN300-53398;Z240089720;1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxylicacid	241.05505	1.0216900000000002	negative	enammol	pluskal_enammol_5002_P15_id
IJDDHJCZWGVKDD-UHFFFAOYSA-N	IJDDHJCZWGVKDD	Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2	Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2	1855890-41-3	1855890-41-3;2-[6-(Difluoromethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid;[6-(difluoromethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid;2-[6-(difluoromethyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid;MFCD29034333;STL585039;AKOS030247701;EN300-233309;2-[6-(Difluoromethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]aceticacid	241.066283	1.2240800000000005	both	enammol	pluskal_enammol_5002_P16_id
VTLYLNAJPDMNGS-UHFFFAOYSA-N	VTLYLNAJPDMNGS	CCOc1c2cc(C(=O)O)sc2ncc1	CCOc1c2cc(C(=O)O)sc2ncc1	4-Ethoxythieno[2,3-b]pyridine-2-carboxylic acid	4-Ethoxythieno[2,3-b]pyridine-2-carboxylic acid;2225136-30-9;starbld0027925;EN300-1703592;Z3175219349	223.030314	1.44766	both	enammol	pluskal_enammol_5002_P16_id
PUHRNDDFHCSDLZ-UHFFFAOYSA-N	PUHRNDDFHCSDLZ	CN1CCS(=O)(=O)CC1CC(=O)O	CN1CCS(=O)(=O)CC1CC(=O)O	1529180-52-6	"1529180-52-6;AKOS019085154;EN300-258989;2-(4-Methyl-1,1-dioxidothiomorpholin-3-yl)acetic acid;2-(4-Methyl-1,1-dioxo-1lambda6-thiomorpholin-3-yl)aceticacid;2-(4-Methyl-1,1-dioxo-1lambda6-thiomorpholin-3-yl)acetic acid;2-(4-methyl-1,1-dioxo-1lambda6-thiomorpholin-3-yl)acetic acid hydrochloride;1955540-32-5;""2-(4-methyl-1,1-dioxo-1,4-thiazinan-3-yl)acetic acid;hydrochloride"";EN300-300020;Z2310678503;2-(4-Methyl-1,1-dioxidothiomorpholin-3-yl)acetic acid hydrochloride;2-(4-methyl-1,1-dioxo-1lambda6-thiomorpholin-3-yl)aceticacidhydrochloride"	207.056529	-0.8100999999999994	both	enammol	pluskal_enammol_5002_P16_id
VYBOOPQGESQRSZ-UHFFFAOYSA-N	VYBOOPQGESQRSZ	Cc1cc2c(cn1)c(C(=O)O)ccc2	Cc1cc2c(cn1)c(C(=O)O)ccc2	3-Methylisoquinoline-8-carboxylic acid	3-Methylisoquinoline-8-carboxylic acid;1416713-32-0;MFCD22689728;CS-0257485;D79828;EN300-6732638	187.063329	1.70358	positive	enammol	pluskal_enammol_5002_P16_id
BENJFDPHDCGUAQ-UHFFFAOYSA-N	BENJFDPHDCGUAQ	O=C(O)c1coc2ccccc12	O=C(O)c1coc2ccccc12	Benzofuran-3-carboxylic acid	Benzofuran-3-carboxylic acid;26537-68-8;1-Benzofuran-3-carboxylic acid;3-Benzofurancarboxylic acid;3-Carboxybenzo[b]furan;benzo[b]furan-3-carboxylic acid;C9H6O3;MFCD01006722;3-benzofurancarboxylic;BAS 00472106;Benzofuran-3-carboxylicacid;SCHEMBL70456;MLS000027897;1-Benzofuran-3-carboxylicacid;CHEMBL1300184;DTXSID60344275;1-Benzofuran-3-carboxylic acid #;HMS1695C02;HMS2172G14;BBA53768;BCP21976;STK373638;AKOS000507464;AB07951;AC-0834;CS-W006213;SMR000008989;SY023292;BB 0255041;FT-0696141;EN300-58953;C80096;A877194;J-016467;J-519743;F8888-2376;Z897816312	162.031694	1.64787	missing	enammol	pluskal_enammol_5002_P16_id
LVFZGUWNGDFJPC-UHFFFAOYSA-N	LVFZGUWNGDFJPC	Cc1cc2c(cc1)c(C(=O)O)co2	Cc1cc2c(cc1)c(C(=O)O)co2	6-methyl-1-benzofuran-3-carboxylic acid	6-methyl-1-benzofuran-3-carboxylic acid;1555624-85-5;SCHEMBL18530849;AKOS023798177;6-methyl-1-benzofuran-3-carboxylicacid;EN300-785019;Z2732532560	176.047344	1.90158	missing	enammol	pluskal_enammol_5002_P16_id
ITGJWSSYZSIQQZ-UHFFFAOYSA-N	ITGJWSSYZSIQQZ	O=C(O)c1cn2cc(Cl)cnc2n1	O=C(O)c1cn2cc(Cl)cnc2n1	6-Chloroimidazo[1,2-a]pyrimidine-2-carboxylic acid	"6-Chloroimidazo[1,2-a]pyrimidine-2-carboxylic acid;AKOS006313270;CS-0290482;EN300-300387;6-chloroimidazo[1,2-a]pyrimidine-2-carboxylic acid hydrochloride;1955539-84-0;""6-chloroimidazo[1,2-a]pyrimidine-2-carboxylic acid;hydrochloride"";MFCD29472476;CS-0139404;C77612;EN300-299824;Z2511435449;6-CHLOROIMIDAZO[1,2-A]PYRIMIDINE-2-CARBOXYLIC ACID HCL;6-chloroimidazo[1,2-a]pyrimidine-2-carboxylicacidhydrochloride"	196.999204	0.8119799999999999	positive	enammol	pluskal_enammol_5002_P16_id
LWBUPHJJGHZVOF-UHFFFAOYSA-N	LWBUPHJJGHZVOF	O=C(NC1(C(=O)O)CCCC1)c1c(F)ccc(Cl)c1	O=C(NC1(C(=O)O)CCCC1)c1c(F)ccc(Cl)c1	AKOS005920312	AKOS005920312;Z364350408;1-(5-chloro-2-fluorobenzamido)cyclopentane-1-carboxylic acid	285.056799	2.551590000000001	both	enammol	pluskal_enammol_5002_P16_id
YEQVNAGNEONSTR-UHFFFAOYSA-N	YEQVNAGNEONSTR	O=C(O)c1ccc(-c2ccccc2)[nH]1	O=C(O)c1ccc(-c2ccccc2)[nH]1	5-Phenyl-1H-pyrrole-2-carboxylic acid	5-Phenyl-1H-pyrrole-2-carboxylic acid;6636-06-2;MFCD02575359;MLS-0013550.0001;5-phenylpyrrole-2-carboxylic acid;NSC16407;BAS 01184238;TimTec1_002169;Oprea1_535171;Oprea1_748344;MLS000070648;SCHEMBL308253;cid_226199;5-Phenyl-pyrrol-2-carbonsaeure;CHEMBL1526424;BDBM45781;DTXSID20984994;YEQVNAGNEONSTR-UHFFFAOYSA-N;HMS1540C13;HMS2412G11;NSC-16407;5-Phenyl-1H-pyrrole-2-carboxylicacid;AKOS000600202;DS-6094;SB62061;SMR000010157;SY101232;BB 0251847;CS-0156439;FT-0676642;EN300-57076;O11486;A913820;5-Phenyl-1H-pyrrole-2-carboxylic acid, AldrichCPR;Z871849074	187.063329	1.94517	negative	enammol	pluskal_enammol_5002_P17_id
VPMAATJOBGLUDT-UHFFFAOYSA-N	VPMAATJOBGLUDT	O=C(O)c1ccc(Cn2cc(Cl)cn2)s1	O=C(O)c1ccc(Cn2cc(Cl)cn2)s1	1006455-24-8	1006455-24-8;5-[(4-chloro-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid;5-((4-Chloro-1H-pyrazol-1-yl)methyl)thiophene-2-carboxylic acid;MFCD06803405;5-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid;STK349544;AKOS000309497;CS-0264351;EN300-92638;Z1134175709;5-((4-Chloro-1H-pyrazol-1-yl)methyl)thiophene-2-carboxylicacid;5-[(4-CHLORO-1H-PYRAZOL-1-YL)METHYL]-2-THIOPHENECARBOXYLIC ACID	241.991676	2.23508	negative	enammol	pluskal_enammol_5002_P17_id
ZGVCUDGNUWNJDI-UHFFFAOYSA-N	ZGVCUDGNUWNJDI	Cc1c2oc(C(=O)O)cc2ccc1	Cc1c2oc(C(=O)O)cc2ccc1	7-methyl-1-benzofuran-2-carboxylic acid	7-methyl-1-benzofuran-2-carboxylic acid;17349-64-3;7-METHYLBENZOFURAN-2-CARBOXYLIC ACID;SCHEMBL2432723;DTXSID60604866;ZGVCUDGNUWNJDI-UHFFFAOYSA-N;MFCD11574543;STL253579;AKOS002679702;MB09960;AS-44007;7-METHYLBENZOFURAN-2-CARBOXYLICACID;CS-0062591;FT-0770006;EN300-60132;A899424;7-methyl-1-benzofuran-2-carboxylic acid, AldrichCPR;Z406682014	176.047344	1.90158	negative	enammol	pluskal_enammol_5002_P17_id
ZJBCZIZIGPKQFK-UHFFFAOYSA-N	ZJBCZIZIGPKQFK	CC(C)(C(=O)O)c1cc(F)c(C#N)cc1	CC(C)(C(=O)O)c1cc(F)c(C#N)cc1	2-(4-Cyano-3-fluorophenyl)-2-methylpropanoic acid	2-(4-Cyano-3-fluorophenyl)-2-methylpropanoic acid;1314745-86-2;EN300-7440371;Z1509508243	207.069557	1.95016	missing	enammol	pluskal_enammol_5002_P17_id
OAZGQWMFODAEEV-UHFFFAOYSA-N	OAZGQWMFODAEEV	O=C(O)c1cc2cccn2cn1	O=C(O)c1cc2cccn2cn1	Pyrrolo[1,2-c]pyrimidine-3-carboxylic acid	Pyrrolo[1,2-c]pyrimidine-3-carboxylic acid;251102-27-9;1H-PYRROLO[1,2-F]PYRIMIDINE-3-CARBOXYLIC ACID;MFCD09878579;SCHEMBL1758975;DTXSID40478209;OAZGQWMFODAEEV-UHFFFAOYSA-N;SC1421;AKOS006280994;AM803581;AS-65462;SY006803;CS-0082383;FT-0646063;EN300-103718;W-206927;Z1198235526	162.042927	0.7635799999999998	positive	enammol	pluskal_enammol_5002_P17_id
OHHNBXMUBNBHFI-UHFFFAOYSA-N	OHHNBXMUBNBHFI	O=C(O)c1c(Cl)cc2NCCc2c1	O=C(O)c1c(Cl)cc2NCCc2c1	1375472-84-6	1375472-84-6;6-Chloroindoline-5-carboxylic acid;6-chloro-2,3-dihydro-1H-indole-5-carboxylic acid;SCHEMBL13954896;6-Chloroindoline-5-carboxylicacid;AKOS024015554;SB65813;EN300-98774;Z1318518025	197.024356	1.5161699999999998	positive	enammol	pluskal_enammol_5002_P17_id
SXQUSVVYDTZILU-UHFFFAOYSA-N	SXQUSVVYDTZILU	O=C(O)CCn1sc2ccccc2c1=O	O=C(O)CCn1sc2ccccc2c1=O	89139-48-0	89139-48-0;3-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)propanoic acid;3-(3-oxo-1,2-benzothiazol-2(3H)-yl)propanoic acid;3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid;CHEMBL3343844;MFCD01560515;3-(3-Oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid;1,2-Benzisothiazole-2(3H)-propanoic acid, 3-oxo-;3-(3-oxobenzo[d]isothiazol-2(3H)-yl)propanoic acid;DTXSID00652700;BBL029416;BDBM50030338;STK946249;AKOS002392063;VS-09227;CS-0207713;EN300-186684;3-(3-oxobenzo[d]isothiazol-2(3H)-yl)propanoicacid;Z1449599503	223.030314	2.00917	positive	enammol	pluskal_enammol_5002_P17_id
MTYBPNQZMUECBW-UHFFFAOYSA-N	MTYBPNQZMUECBW	Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O	Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O	1-(3-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid	1-(3-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid;1375473-58-7;1-(3-CHLOROPHENYL)-5-(DIFLUOROMETHYL)-3-METHYLPYRAZOLE-4-CARBOXYLIC ACID;AKOS033255320;EN300-90925;Z1259400579;1-(3-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylicacid	286.032062	3.115780000000001	both	enammol	pluskal_enammol_5002_P17_id
SINFYKZXNIJIEU-UHFFFAOYSA-N	SINFYKZXNIJIEU	O=C(O)c1cnc2[nH]ccc2c1	O=C(O)c1cnc2[nH]ccc2c1	1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid	1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid;754214-42-1;7-Azaindole-5-carboxylic acid;MFCD08272240;1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid;SCHEMBL298264;7-azaindole 5-carboxylic acid;AMY9968;DTXSID50619868;SINFYKZXNIJIEU-UHFFFAOYSA-N;BCP11678;CS-D0709;AKOS005258388;FS-3366;PB20248;AC-24704;SY022609;FT-0678319;A22618;EN300-112991;A1-04835;J-519085;Z2238508556;1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, AldrichCPR	162.042927	0.7779699999999998	positive	enammol	pluskal_enammol_5002_P18_id
LYSBRRGPHIJPGG-UHFFFAOYSA-N	LYSBRRGPHIJPGG	O=C(O)c1ccccc1C(=O)Nc1ccccn1	O=C(O)c1ccccc1C(=O)Nc1ccccn1	19357-10-9	19357-10-9;2-(pyridin-2-ylcarbamoyl)benzoic acid;2-[(pyridin-2-yl)carbamoyl]benzoic acid;Benzoic acid,2-[(2-pyridinylamino)carbonyl]-;2-[(2-pyridinylamino)carbonyl]benzoic acid;TimTec1_001551;Oprea1_822114;MLS000058751;SCHEMBL8433498;CHEMBL1566591;DTXSID70350024;HMS1538G11;HMS2413F07;N-(2-pyridyl)-2-carboxybenzamide;STK392543;2-(pyridin-2-ylcarbamoyl)benzoicacid;N-(2-PYRIDYL)PHTHALAMIC ACID;AKOS000520218;NCGC00061663-02;SMR000069016;CS-0243270;EN300-261759;AB00074250-01;Z57480089	242.069142	1.5420699999999998	both	enammol	pluskal_enammol_5002_P18_id
HCFAHZINYABYMW-UHFFFAOYSA-N	HCFAHZINYABYMW	O=C(O)c1ncc(Cl)c(C2CC2)c1	O=C(O)c1ncc(Cl)c(C2CC2)c1	5-chloro-4-cyclopropylpyridine-2-carboxylic acid	5-chloro-4-cyclopropylpyridine-2-carboxylic acid;1256790-87-0;AKOS022695614;5-chloro-4-cyclopropylpyridine-2-carboxylicacid;EN300-226073;Z1255449291	197.024356	2.20118	positive	enammol	pluskal_enammol_5002_P18_id
KVLWCIJEBRVZLK-UHFFFAOYSA-N	KVLWCIJEBRVZLK	Cc1nn(C)c(-n2cncn2)c1C(=O)O	Cc1nn(C)c(-n2cncn2)c1C(=O)O	1,3-dimethyl-5-(1H-1,2,4-triazol-1-yl)-1H-pyrazole-4-carboxylic acid	1,3-dimethyl-5-(1H-1,2,4-triazol-1-yl)-1H-pyrazole-4-carboxylic acid;1152565-70-2;1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxylic acid;CWB56570;AKOS009248559;CS-0235548;EN300-158067;Z362584300;1,3-dimethyl-5-(1H-1,2,4-triazol-1-yl)-1H-pyrazole-4-carboxylicacid	207.075625	-0.2920099999999999	both	enammol	pluskal_enammol_5002_P18_id
HZJGXGAWAMFKHK-UHFFFAOYSA-N	HZJGXGAWAMFKHK	Cc1cc2c(C(=O)O)cnn2cc1	Cc1cc2c(C(=O)O)cnn2cc1	5-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid	5-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;143803-80-9;5-METHYL-PYRAZOLO[1,5-A]PYRIDINE-3-CARBOXYLIC ACID;Pyrazolo[1,5-a]pyridine-3-carboxylic acid, 5-methyl-;SCHEMBL3073610;DTXSID80599745;HZJGXGAWAMFKHK-UHFFFAOYSA-N;AMY30443;(+)-1-Deoxynojirimycinhydrochloride;AKOS006284836;AB39186;WS-02074;CS-0372933;FT-0729593;EN300-84744;D86306;A808112;F2199-0092;Z1198172892	176.058577	1.01729	positive	enammol	pluskal_enammol_5002_P18_id
AZNNKNNRKXEDEW-UHFFFAOYSA-N	AZNNKNNRKXEDEW	Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O	Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O	1-(2-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid	1-(2-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid;1375473-93-0;1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carboxylic acid;AKOS033585855;EN300-90924;Z1259400568;1-(2-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylicacid	286.032062	3.115780000000001	both	enammol	pluskal_enammol_5002_P18_id
WPEQJEGNZGMHEZ-UHFFFAOYSA-N	WPEQJEGNZGMHEZ	Cc1cc2c(cc1)nc(C(=O)O)cc2	Cc1cc2c(cc1)nc(C(=O)O)cc2	6-methylquinoline-2-carboxylic acid	"6-methylquinoline-2-carboxylic acid;15733-84-3;2-Quinolinecarboxylic acid, 6-methyl-;6-methyl-2-quinolinecarboxylic acid;""6-Methyl-2-quinolinecarboxylic acid; 6-Methylquinoline-2-carboxylic acid"";SCHEMBL6194060;DTXSID20496183;WPEQJEGNZGMHEZ-UHFFFAOYSA-N;6-methylquinoline-2-carboxylicacid;MFCD11656554;2-quinolinecarboxylic acid,6-methyl-;AKOS022642420;SB68252;AM806136;AS-63255;CS-0030111;EN300-104939;A829696;A870673;Z1255462212"	187.063329	1.70358	positive	enammol	pluskal_enammol_5002_P18_id
HOKWDDKSUNRVSE-UHFFFAOYSA-N	HOKWDDKSUNRVSE	CCc1csc(-n2cc(C(=O)O)cn2)n1	CCc1csc(-n2cc(C(=O)O)cn2)n1	1-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylic acid	1-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylic acid;1342218-33-0;1-(4-ethyl-1,3-thiazol-2-yl)pyrazole-4-carboxylic acid;AKOS012259224;CS-0224843;EN300-121270;Z1065654114;1-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylicacid	223.041548	1.2899699999999998	positive	enammol	pluskal_enammol_5002_P18_id
BXZBRLVPYVFGDN-UHFFFAOYSA-N	BXZBRLVPYVFGDN	O=C(O)CCS(=O)(=O)N1CCOCC1	O=C(O)CCS(=O)(=O)N1CCOCC1	848178-48-3	848178-48-3;3-(morpholin-4-ylsulfonyl)propanoic acid;3-(morpholine-4-sulfonyl)propanoic acid;3-morpholin-4-ylsulfonylpropanoic Acid;3-(4-Morpholinylsulfonyl)propanoic acid;MFCD07323647;DTXSID201279048;HMS1746P02;AKOS000118339;3-(morpholine-4-sulfonyl)propanoicacid;NS-02738;CS-0234166;EN300-13924;Z94599214	223.051444	-0.8768999999999996	negative	enammol	pluskal_enammol_5002_P19_id
BFWGNJZOMSIIKB-UHFFFAOYSA-N	BFWGNJZOMSIIKB	Cc1c(C(=O)O)ccc2cncn12	Cc1c(C(=O)O)ccc2cncn12	5-methylimidazo[1,5-a]pyridine-6-carboxylic acid	5-methylimidazo[1,5-a]pyridine-6-carboxylic acid;1432681-67-8;SCHEMBL21816313;AKOS026727447;CS-0232130;EN300-126355;5-methylimidazo[1,5-a]pyridine-6-carboxylicacid	176.058577	1.01729	both	enammol	pluskal_enammol_5002_P19_id
DYTODXRADQAPQX-UHFFFAOYSA-N	DYTODXRADQAPQX	CC(=O)Nc1c(C)cc(C)cc1C(=O)O	CC(=O)Nc1c(C)cc(C)cc1C(=O)O	2-acetamido-3,5-dimethylbenzoic acid	2-acetamido-3,5-dimethylbenzoic acid;7692-64-0;SCHEMBL8529460;CHEMBL4914651;STK978135;AKOS005647998;2-(acetylamino)-3,5-dimethylbenzoic acid;EN300-4994886;Z910841232	207.089543	1.4152999999999998	both	enammol	pluskal_enammol_5002_P19_id
XIUQORIIBPJVPX-UHFFFAOYSA-N	XIUQORIIBPJVPX	Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1	Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1	3-(1-benzofuran-3-yl)-1-methyl-1H-pyrazole-4-carboxylic acid	3-(1-benzofuran-3-yl)-1-methyl-1H-pyrazole-4-carboxylic acid;1197677-99-8;3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;SCHEMBL21854315;AKOS023928068;CS-0250994;EN300-53124;Z785812168;3-(1-benzofuran-3-yl)-1-methyl-1H-pyrazole-4-carboxylicacid	242.069142	1.6683499999999998	both	enammol	pluskal_enammol_5002_P19_id
ZNPUIIBWQUGLQQ-UHFFFAOYSA-N	ZNPUIIBWQUGLQQ	CN1CCc2c(C1)sc(C(=O)O)c2	CN1CCc2c(C1)sc(C(=O)O)c2	SCHEMBL2761887	"SCHEMBL2761887;ZNPUIIBWQUGLQQ-UHFFFAOYSA-N;EN300-1644595;6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-2-carboxylic acid;6-Methyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-2-carboxylic acid;6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-2-carboxylic acid hydrochloride;1065065-54-4;6-METHYL-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDINE-2-CARBOXYLIC ACID HYDROC+;""6-Methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylic acid;hydrochloride"";6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylic acid hydrochloride;EN300-1608607;Z3035808428"	197.05105	1.27007	positive	enammol	pluskal_enammol_5002_P19_id
KYBIRFFGAIFLPM-UHFFFAOYSA-N	KYBIRFFGAIFLPM	O=C(O)c1c[nH]c2ncccc12	O=C(O)c1c[nH]c2ncccc12	1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid	1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid;156270-06-3;7-AZAINDOLE-3-CARBOXYLIC ACID;1H-Pyrrolo[2,3-b]pyridine-3-carboxylicacid;MFCD07778360;SCHEMBL985214;DTXSID20436221;KYBIRFFGAIFLPM-UHFFFAOYSA-N;7-Azaindole-3-carboxylic acid, 95%;AKOS005071982;CC-0806;CS-W019745;PB23519;NCGC00326021-01;AC-24706;SY013957;AM20050838;FT-0653155;EN300-51102;AB01321260-02;A809728;W-205799;Z385370186	162.042927	0.7779699999999998	positive	enammol	pluskal_enammol_5002_P19_id
XUDOPPYDAKXMTG-UHFFFAOYSA-N	XUDOPPYDAKXMTG	Cn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCSC1	Cn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCSC1	AKOS010951900	AKOS010951900;Z839882880;3-(4-chloro-1-methyl-1H-pyrrole-2-amido)thiolane-3-carboxylic acid	288.033541	1.3138899999999998	both	enammol	pluskal_enammol_5002_P19_id
CPPDVCCRUHPOSK-UHFFFAOYSA-N	CPPDVCCRUHPOSK	O=C(O)Cc1nccc2ccccc12	O=C(O)Cc1nccc2ccccc12	2-(ISOQUINOLIN-1-YL)ACETIC ACID	"2-(ISOQUINOLIN-1-YL)ACETIC ACID;855292-39-6;2-isoquinolin-1-ylacetic acid;(Isoquinolin-1-yl)acetic acid;SCHEMBL3739311;DTXSID30593495;AKOS006306014;2-(ISOQUINOLIN-1-YL)ACETICACID;FT-0733829;EN300-185561;sodium 2-(isoquinolin-1-yl)acetate;1798728-26-3;""sodium;2-isoquinolin-1-ylacetate"";Sodium 2-(1-Isoquinolyl)acetate;sodium2-(isoquinolin-1-yl)acetate;MFCD11040748;MFCD28118836;AKOS026436619;SY165760;2-(Isoquinolin-1-yl)acetic acid, sodium salt;E74490;EN300-189452"	187.063329	1.37877	missing	enammol	pluskal_enammol_5002_P19_id
VIBVIPMJWOLYKJ-UHFFFAOYSA-N	VIBVIPMJWOLYKJ	CCC(=O)Nc1c(C(=O)O)cc(C)cc1	CCC(=O)Nc1c(C(=O)O)cc(C)cc1	274901-74-5	274901-74-5;Benzoic acid, 5-methyl-2-[(1-oxopropyl)amino]- (9CI);SCHEMBL14621687;STK978105;AKOS000183107;5-Methyl-2-(propanylamino)benzoic acid;5-methyl-2-(propanoylamino)benzoic acid;Benzoic acid,5-methyl-2-[(1-oxopropyl)amino]-(9ci);Z316093494;5-methyl-2-propanamidobenzoic acid	207.089543	1.55169	both	enammol	pluskal_enammol_5002_P20_id
QRTAIBBOZNHRMI-UHFFFAOYSA-N	QRTAIBBOZNHRMI	Cc1cc2c(cc1)[nH]nc2C(=O)O	Cc1cc2c(cc1)[nH]nc2C(=O)O	5-methyl-1h-indazole-3-carboxylic acid	5-methyl-1h-indazole-3-carboxylic acid;1201-24-7;5-Methylindazole-3-carboxylic acid;1H-Indazole-3-carboxylic acid, 5-methyl-;MFCD05663986;5-Methyl-1H-indazole-3-carboxylicacid;1H-Indazole-3-carboxylicacid, 5-methyl-;SCHEMBL1406065;DTXSID60152675;QRTAIBBOZNHRMI-UHFFFAOYSA-N;AKOS000558684;AB22131;CS-W005096;FS-2490;5-Methyl-2H-indazole-3-carboxylic acid;SY040569;5-Methyl-3-(1H)-Indazolecarboxylic Acid;A2507;AM20020285;FT-0604112;EN300-35587;J-517725;Z359384098	176.058577	1.03168	both	enammol	pluskal_enammol_5002_P20_id
MPSFOJMIJMEQSE-SECBINFHSA-N	MPSFOJMIJMEQSE	O=C(O)C1CCCN1S(=O)(=O)c1c(F)cccc1F	O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F	AKOS017336918	AKOS017336918;Z1078503492;(2R)-1-(2,6-difluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid	291.037685	1.09449	both	enammol	pluskal_enammol_5002_P20_id
LPWTYNCDRVZJMN-UHFFFAOYSA-N	LPWTYNCDRVZJMN	O=C(O)C1(C(=O)Nc2cc(F)ccc2)CC1	O=C(O)C1(C(=O)Nc2cc(F)ccc2)CC1	1247859-37-5	1247859-37-5;1-[(3-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-[(3-Fluorophenyl)carbamoyl]cyclopropanecarboxylic Acid;SCHEMBL15030121;MFCD16676122;AKOS011375375;SY154822;CS-0166319;E86469;EN300-138025;A1-23673;1-[(3-fluorophenyl)carbamoyl]cyclopropane-1-carboxylicacid;1-((3-Fluorophenyl)carbamoyl)cyclopropanecarboxylic acid? (Cabozantinib Impurity)	223.064471	1.24839	negative	enammol	pluskal_enammol_5002_P20_id
JPKJSCGSMQKCFW-UHFFFAOYSA-N	JPKJSCGSMQKCFW	Cc1c(C(=O)O)sc(CC2CC2)n1	Cc1c(C(=O)O)sc(CC2CC2)n1	2-(cyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid	2-(cyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid;1529418-76-5;AKOS017536917;EN300-92189;Z1263714236;2-(cyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxylicacid	197.05105	1.93809	positive	enammol	pluskal_enammol_5002_P20_id
BHMLNQBJJMJWKY-UHFFFAOYSA-N	BHMLNQBJJMJWKY	Cn1c(C(=O)O)cc2c1nc1ccccn1c2=O	Cn1c(C(=O)O)cc2c1nc1ccccn1c2=O	724738-59-4	724738-59-4;6-Methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0,3,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid;1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid;MFCD04153956;6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0^{3,7}]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid;6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid;MLS000760779;CHEMBL1304220;HMS2765O20;AKOS008064301;SMR000370873;CS-0225558;EN300-12428;Z119990450;6-Methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0,3,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylicacid	243.064391	1.08695	both	enammol	pluskal_enammol_5002_P20_id
WHOCKNWCRFHEMH-UHFFFAOYSA-N	WHOCKNWCRFHEMH	O=C(O)c1cccn2ccnc12	O=C(O)c1cccn2ccnc12	imidazo[1,2-a]pyridine-8-carboxylic acid	imidazo[1,2-a]pyridine-8-carboxylic acid;133427-08-4;C8H6N2O2;MFCD06739251;lmidazo[1,2-a]pyridine-8-carboxylic acid;Imidazo[1,2-a]pyridine-8-carboxylicacid;Imidazo[1,2-a]pyridine-8-carboxylic;SCHEMBL1419899;DTXSID80471037;WHOCKNWCRFHEMH-UHFFFAOYSA-N;BCP21963;BBL010827;STK631656;AKOS005208086;SB10352;AC-29186;BP-20224;SY039782;TS-02156;Imidazo[1,2-a]pyridine-8-carboxylic?acid;AM20050772;CS-0043874;FT-0647802;EN300-62292;Imidazo[1,2-alpha]pyridine-8-carboxylic Acid;A806613;W-205423;Imidazo[1,2-a]pyridine-8-carboxylic acid, AldrichCPR;F8880-2501;Z979487286	162.042927	0.7635799999999999	positive	enammol	pluskal_enammol_5002_P20_id
IZONZQFTYGVOOO-UHFFFAOYSA-N	IZONZQFTYGVOOO	Cc1nc2c(cc1)cc(C(=O)O)cc2	Cc1nc2c(cc1)cc(C(=O)O)cc2	2-methylquinoline-6-carboxylic acid	2-methylquinoline-6-carboxylic acid;635-80-3;2-Methyl-6-quinolinecarboxylic acid;6-Quinolinecarboxylic acid, 2-methyl-;MFCD00748504;2-Methylquinoline-6-carboxylicacid;NOMIFENSINEMALEATESALT;Oprea1_304328;Oprea1_312688;6-carboxy-2-methyl quinoline;SCHEMBL999160;DTXSID10345434;2-methylquinoline6-carboxylic acid;AKOS005259532;CS-W002673;FS-3770;SB67578;SDCCGMLS-0066072.P001;AC-23708;SY015613;A8754;AM20061398;FT-0602266;M2625;EN300-114196;2-methyl-6-quinolinecarboxylic acid, AldrichCPR;J-510104;Z1201620523	187.063329	1.70358	positive	enammol	pluskal_enammol_5002_P20_id
RWNMSMUWOYFMPW-UHFFFAOYSA-N	RWNMSMUWOYFMPW	Cc1c(CC(=O)O)oc(C(C)(C)C)n1	Cc1c(CC(=O)O)oc(C(C)(C)C)n1	2-(2-tert-butyl-4-methyl-1,3-oxazol-5-yl)acetic acid	2-(2-tert-butyl-4-methyl-1,3-oxazol-5-yl)acetic acid;1267704-35-7;2-(2-tert-butyl-4-methyl-1,3-oxazol-5-yl)aceticacid;MFCD19348668;AKOS016352924;NS-01972;EN300-729478;2-(2-(tert-Butyl)-4-methyloxazol-5-yl)aceticacid;2-(2-(tert-Butyl)-4-methyloxazol-5-yl)acetic acid	197.105193	1.74349	positive	enammol	pluskal_enammol_5002_P21_id
IVKWNPQFVBMAHF-UHFFFAOYSA-N	IVKWNPQFVBMAHF	Cc1cnc2cc(C(=O)O)ccn12	Cc1cnc2cc(C(=O)O)ccn12	3-METHYLIMIDAZO[1,2-A]PYRIDINE-7-CARBOXYLIC ACID	3-METHYLIMIDAZO[1,2-A]PYRIDINE-7-CARBOXYLIC ACID;1315359-97-7;IMidazo[1,2-a]pyridine-7-carboxylic acid, 3-Methyl-;MFCD20320387;AKOS013721287;AS-42624;CS-0215388;EN300-243320;imidazo[1,2-a]pyridine-7-carboxylic acid,3-methyl-;3-METHYLIMIDAZO[1,2-A]PYRIDINE-7-CARBOXYLICACID;Z1227708233	176.058577	1.01729	positive	enammol	pluskal_enammol_5002_P21_id
ZNIKCBOCEIJMLK-UHFFFAOYSA-N	ZNIKCBOCEIJMLK	O=C(O)C1CCCCN1C(=O)c1ccco1	O=C(O)C1CCCCN1C(=O)c1ccco1	1-(furan-2-carbonyl)piperidine-2-carboxylic acid	1-(furan-2-carbonyl)piperidine-2-carboxylic acid;1025450-05-8;1-(furan-2-ylcarbonyl)piperidine-2-carboxylic acid;1-(2-FUROYL)PIPERIDINE-2-CARBOXYLIC ACID;1-(2-Furoyl)-2-piperidinecarboxylic acid;SCHEMBL15347856;AKOS000130029;AKOS017272411;CS-0250755;EN300-52116;1-(furan-2-carbonyl)piperidine-2-carboxylicacid;J-503553;Z85895912	223.084458	1.30419	both	enammol	pluskal_enammol_5002_P21_id
GXECYTYPWZCYKI-UHFFFAOYSA-N	GXECYTYPWZCYKI	Cc1cc(C)cc(C(=O)NCC(=O)O)c1	Cc1cc(C)cc(C(=O)NCC(=O)O)c1	23082-14-6	23082-14-6;3,5-Dimethylhippuric acid;(3,5-Dimethyl-benzoylamino)-acetic acid;2-[(3,5-dimethylbenzoyl)amino]acetic acid;2-[(3,5-dimethylphenyl)formamido]acetic acid;2-(3,5-Dimethylbenzamido)acetic acid;Enamine_005080;HMS1408G20;3,5-dimethylhippuricacid;DTXSID70177657;2-(3,5-Dimethylbenzamido)aceticacid;Glycine, N-(3,5-dimethylbenzoyl)-;(3,4-Dimethylbenzoyl)aminoacetic acid;AKOS000114567;SB77545;IDI1_007667;NCGC00335863-01;EN300-00167;AB01327755-02;SR-01000039643;SR-01000039643-1;(3,5-dimethyl-benzoylamino)-acetic acid, AldrichCPR;Z56887675	207.089543	0.9537099999999998	both	enammol	pluskal_enammol_5002_P21_id
WXKOCGWNMDEHQU-UHFFFAOYSA-N	WXKOCGWNMDEHQU	O=C(O)C1CCCN1c1c(Cl)cc(C(F)(F)F)cn1	O=C(O)C1CCCN1c1c(Cl)cc(C(F)(F)F)cn1	1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-pyrrolidine-2-carboxylic acid	1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-pyrrolidine-2-carboxylic acid;1188435-80-4;1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylic acid;1-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)pyrrolidine-2-carboxylic acid;SCHEMBL3698930;WXKOCGWNMDEHQU-UHFFFAOYSA-N;AKOS000138848;AKOS016903581;CS-0248839;EN300-41598;Z275026998;1-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)pyrrolidine-2-carboxylicacid	294.03829	2.371880000000001	both	enammol	pluskal_enammol_5002_P21_id
JKPQOHQTACWXPF-UHFFFAOYSA-N	JKPQOHQTACWXPF	O=C(O)c1c(-c2ccccc2)cc[nH]1	O=C(O)c1c(-c2ccccc2)cc[nH]1	3-Phenyl-1H-pyrrole-2-carboxylic acid	3-Phenyl-1H-pyrrole-2-carboxylic acid;802052-63-7;3-phenyl-1H-pyrrol-2-ylcarboxylic acid;MFCD20645885;SCHEMBL1330600;JKPQOHQTACWXPF-UHFFFAOYSA-N;KUC109642N;CHB05263;AC1805;3-Phenyl-1H-pyrrole-2-carboxylicacid;AKOS017531571;SB63446;CS-12680;SY129880;1H-Pyrrole-2-carboxylic acid, 3-phenyl-;KSC-228-022-1;EN300-131171;A922640;Z1262528592	187.063329	1.94517	both	enammol	pluskal_enammol_5002_P21_id
RFKDVOHGQMOTQS-UHFFFAOYSA-N	RFKDVOHGQMOTQS	Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O	Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O	2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid	2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid;70506-54-6;2,4-dimethyl-6-oxo-1-phenylpyridine-3-carboxylic acid;2,4-Dimethyl-6-oxo-1-phenyl-1,6-dihydro-pyridine-3-carboxylic acid;SCHEMBL1976260;RFKDVOHGQMOTQS-UHFFFAOYSA-N;AKOS005946652;CS-0248644;EN300-40819;2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylicacid	243.089543	2.698290000000001	both	enammol	pluskal_enammol_5002_P21_id
XUDCMQBOWOLYCF-UHFFFAOYSA-N	XUDCMQBOWOLYCF	O=C(O)C1Cc2ccccc2C1	O=C(O)C1Cc2ccccc2C1	25177-85-9	25177-85-9;2,3-dihydro-1H-indene-2-carboxylic acid;indane-2-carboxylic acid;2-Indancarboxylic Acid;Indan-2-carboxylic acid;2-Indanecarboxylic acid;1H-Indene-2-carboxylic acid, 2,3-dihydro-;MFCD00085095;CHEMBL81558;2-carboxy-indan;2-carboxy-indane;6FZ;2-indane carboxylic acid;indane 2-carboxylic acid;Maybridge4_002460;2-Indanecarboxylic acid #;SCHEMBL289302;F2191-0018;Indan-2-carboxylic acid, 97%;DTXSID30341796;HMS1527P18;BDBM50022460;STK664162;AKOS003394019;CS-W010861;FS-1608;PB42395;2,3-dihydro-1H-inden-2-carboxylic acid;AM803583;SY030245;1H-Indene-2-carboxylicacid,2,3-dihydro-;FT-0638499;I0532;EN300-102018;A817685;AQ-917/42754024;J-015852;BRD-K06753673-001-01-7;Z607808530	162.06808	1.37658	missing	enammol	pluskal_enammol_5002_P21_id
UBHJKSCECHWTGU-JTQLQIEISA-N	UBHJKSCECHWTGU	COc1cccc2c1CCNC2C(=O)O	COc1cccc2c1CCN[C@@H]2C(=O)O	1389902-44-6	"1389902-44-6;(1S)-5-Methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;EN300-257045;(1S)-5-Methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylicacid;(1S)-5-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride;1929582-61-5;""(1S)-5-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride"";EN300-257046;(1S)-5-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylicacidhydrochloride"	207.089543	0.39477	positive	enammol	pluskal_enammol_5002_P22_id
IWWCCNVRNHTGLV-UHFFFAOYSA-N	IWWCCNVRNHTGLV	O=C(O)C1(c2ccccc2)CC1	O=C(O)C1(c2ccccc2)CC1	6120-95-2	6120-95-2;1-Phenylcyclopropanecarboxylic acid;1-Phenyl-1-cyclopropanecarboxylic acid;1-phenylcyclopropane-1-carboxylic acid;Cyclopropanecarboxylic acid, 1-phenyl-;1-Phenyl-cyclopropanecarboxylic acid;MFCD00001288;NSC-154619;1-Phenyl-1-cyclopropanecarboxylicacid;EINECS 228-090-9;FQ5VCA2EW3;SCHEMBL6391;phenylcyclopropanecarboxylic acid;DTXSID10210118;HMS1773C10;1-phenyl-cyclopropanecarboxlic acid;1-phenylcyclo-propanecarboxylic acid;1-phenylcyclopropane carboxylic acid;1-phenyl cyclopropane carboxylic acid;NSC154619;STK126283;TD8143;1-phenyl-1-cyclopropylcarboxylic acid;1-Phenylcyclopropanecarboxylic acid #;1-phenyl-1cyclopropane carboxylic acid;AKOS000120629;BS-3878;CS-W007443;NSC 154619;PB48323;trans-phenyl-cyclopropanecarboxylic acid;1-phenyl-1-cyclopropane carboxylic acid;BP-12711;SY001231;AM20040857;FT-0608223;FT-0635985;P2324;1-Phenyl-1-cyclopropanecarboxylic acid, 97%;EN300-20986;A833099;J-505053;Z104485900	162.06808	1.74809	missing	enammol	pluskal_enammol_5002_P22_id
HSEVMNOWHKEMIC-UHFFFAOYSA-N	HSEVMNOWHKEMIC	Cc1c(C(=O)NC2(C(=O)O)CCC2)cco1	Cc1c(C(=O)NC2(C(=O)O)CCC2)cco1	AKOS019735353	AKOS019735353;Z1436303348;1-(2-methylfuran-3-amido)cyclobutane-1-carboxylic acid	223.084458	1.2156999999999998	both	enammol	pluskal_enammol_5002_P22_id
NDYTZOXGVKESQK-NTSWFWBYSA-N	NDYTZOXGVKESQK	CN(C)C(=O)C1CCC(C(=O)O)O1	CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1	1599223-18-3	1599223-18-3;(2R,5S)-5-(Dimethylcarbamoyl)oxolane-2-carboxylic acid;EN300-314890;rac-(2R,5S)-5-(dimethylcarbamoyl)oxolane-2-carboxylic acid	187.084458	-0.2932000000000002	positive	enammol	pluskal_enammol_5002_P22_id
RAZBFGMKFVRPJN-XCBNKYQSSA-N	RAZBFGMKFVRPJN	O=C(O)C1CCOC1c1cc(F)c(Cl)cc1	O=C(O)[C@@H]1CCO[C@H]1c1cc(F)c(Cl)cc1	1820580-43-5	1820580-43-5;rel-(2R,3R)-2-(4-chloro-3-fluorophenyl)oxolane-3-carboxylic acid;rac-(2R,3R)-2-(4-chloro-3-fluorophenyl)oxolane-3-carboxylic acid, trans;EN300-197572;EN300-321210;(2R,3R)-2-(4-chloro-3-fluorophenyl)oxolane-3-carboxylic acid;rac-(2R,3R)-2-(4-chloro-3-fluorophenyl)oxolane-3-carboxylic acid;(2R,3R)-2-(4-Chloro-3-fluorophenyl)tetrahydrofuran-3-carboxylic acid;1807885-08-0	244.03025	2.586590000000001	negative	enammol	pluskal_enammol_5002_P22_id
GZHWABCBKGMLIE-UHFFFAOYSA-N	GZHWABCBKGMLIE	Cc1nc2c(cc(C(=O)O)cc2)[nH]1	Cc1nc2c(cc(C(=O)O)cc2)[nH]1	709-19-3	709-19-3;2-methyl-1H-benzimidazole-5-carboxylic acid;2-Methylbenzimidazole-5-carboxylic acid;2-methyl-1H-benzo[d]imidazole-5-carboxylic acid;2-methyl-1H-benzimidazole-6-carboxylic acid;2-methyl-3H-benzimidazole-5-carboxylic acid;2-Methyl-3H-benzoimidazole-5-carboxylic acid;MFCD00800488;SMR000135180;1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID, 2-METHYL-;MLS000530203;CHEMBL482642;2-Methyl-1H-benzoimidazole-5-carboxylic acid;2-Methyl-1H-1,3-Benzodiazole-5-Carboxylic Acid;Cambridge id 5181263;2-methyl-1H-1,3-benzodiazole-6-carboxylic acid;Oprea1_303955;Oprea1_380509;Oprea1_545065;SCHEMBL1106071;BDBM47941;cid_1132609;DTXSID30360609;GZHWABCBKGMLIE-UHFFFAOYSA-N;HMS2357C03;STR07384;BBL012588;BDBM50493791;GEO-01752;STL163647;2-methylbenzimidazol-5-carboxylic acid;AKOS000283111;AKOS000301481;AB07267;AC-9077;PS-3079;SDCCGMLS-0065823.P001;2-methyl-benzoimidazole-5-carboxylic acid;SY018444;TS-02434;2-methyl-1H-benzimidazol-5-carboxylic acid;CS-0044659;FT-0612898;2-methyl-1H-benzo[d]imidazole-5-carboxylicacid;2-methyl-1H-benzo[d]imidazole-5carboxylic acid;EN300-113264;AE-641/06317030;W-200492;2-METHYL-3H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID;F1196-0294	176.058577	1.03168	both	enammol	pluskal_enammol_5002_P22_id
HACLOTFEMSMMON-BFHBGLAWSA-N	HACLOTFEMSMMON	O=C(O)C1CCCN1C(=O)C1SCCc2c1ccs2	O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2	AKOS025639948	AKOS025639948;Z1455360260;(2R)-1-{4H,6H,7H-thieno[3,2-c]thiopyran-4-carbonyl}pyrrolidine-2-carboxylic acid	297.049335	2.04468	both	enammol	pluskal_enammol_5002_P22_id
DZQZKPNTCXAUKJ-UHFFFAOYSA-N	DZQZKPNTCXAUKJ	O=C(O)C1CC(=O)N(C2CCCC2)C1	O=C(O)C1CC(=O)N(C2CCCC2)C1	1-cyclopentyl-5-oxopyrrolidine-3-carboxylic acid	1-cyclopentyl-5-oxopyrrolidine-3-carboxylic acid;696647-78-6;1-Cyclopentyl-5-oxo-pyrrolidine-3-carboxylic acid;1-CYCLOPENTYL-5-OXO-3-PYRROLIDINECARBOXYLIC ACID;ChemDiv3_014373;1-CYCLOPENTYL-5-OXOPYRROLIDINE-3-CARBOXYLICACID;DTXSID10406478;HMS1513N07;BBL003712;MFCD03834528;STK288498;AKOS000264191;AKOS016041652;BS-4094;CCG-202950;IDI1_030171;BB 0219717;CS-0037385;EU-0033324;FT-0677642;EN300-11779;W12561;1-(Cyclopentyl)-5-oxopyrrolidine-3-carboxylic acid;Z57981103;F2147-0705;1-cyclopentyl-5-oxopyrrolidine-3-carboxylic acid, AldrichCPR	197.105193	0.8621000000000001	both	enammol	pluskal_enammol_5002_P22_id
LOSKNFQZTWYZHI-UHFFFAOYSA-N	LOSKNFQZTWYZHI	O=C(O)Cn1cccn1	O=C(O)Cn1cccn1	2-(1H-Pyrazol-1-Yl)Acetic Acid	2-(1H-Pyrazol-1-Yl)Acetic Acid;16034-48-3;1H-pyrazol-1-ylacetic acid;1-Pyrazoleacetic Acid;1H-Pyrazole-1-acetic acid;Pyrazol-1-yl-acetic acid;2-pyrazol-1-ylacetic acid;pyrazol-1-ylacetic acid;MFCD00228774;1H-Pyrazol-1-yl acetic acid;1-PyrazoleaceticAcid;2-(1-pyrazolyl)-acetic acid;SCHEMBL1073206;DTXSID60395444;LOSKNFQZTWYZHI-UHFFFAOYSA-N;HMS1759M05;2-(1H-Pyrazol-1-yl) acetic acid;BBL008568;CL3510;STK346008;AKOS000263940;CS-W002537;1H-Pyrazol-1-ylacetic acid, AldrichCPR;BS-13019;SY022023;AM20080433;BB 0258606;FT-0677878;EN300-23942;A883220;J-505359;F2124-0632;Z166653130	126.042927	-0.0322999999999997	both	enammol	pluskal_enammol_5003_A3_id
QLLLZURKPNGXFF-UHFFFAOYSA-N	QLLLZURKPNGXFF	O=C(O)CCc1ccc2[nH]ccc2c1	O=C(O)CCc1ccc2[nH]ccc2c1	3-(1H-INDOL-5-YL)PROPANOIC ACID	3-(1H-INDOL-5-YL)PROPANOIC ACID;192717-19-4;1H-Indole-5-propanoic acid;SCHEMBL6263512;DTXSID90622432;QLLLZURKPNGXFF-UHFFFAOYSA-N;3-(1H-indol-5-yl)propionic acid;AKOS006309228;3-(1H-INDOL-5-YL)PROPANOICACID;BS-49691;CS-0186698;FT-0710719;E76179;EN300-126357;W-206418;Z1198310844	189.078979	1.70197	missing	enammol	pluskal_enammol_5003_A3_id
FUNQZOVOKMSSEJ-UHFFFAOYSA-N	FUNQZOVOKMSSEJ	CC(C)(C)n1nc(C(=O)O)cc1C1CC1	CC(C)(C)n1nc(C(=O)O)cc1C1CC1	1-tert-butyl-5-cyclopropyl-1H-pyrazole-3-carboxylic acid	1-tert-butyl-5-cyclopropyl-1H-pyrazole-3-carboxylic acid;1171398-63-2;1-tert-butyl-5-cyclopropylpyrazole-3-carboxylic acid;SCHEMBL12321714;AKOS023166277;CS-0248914;EN300-41887;AB00998708-01;1-tert-butyl-5-cyclopropyl-1H-pyrazole-3-carboxylicacid;Z425364514	208.121178	2.10428	positive	enammol	pluskal_enammol_5003_A3_id
PEQKOXWTSSMZHA-UHFFFAOYSA-N	PEQKOXWTSSMZHA	O=C(O)C1(Nc2ccccc2)CC1	O=C(O)C1(Nc2ccccc2)CC1	1-(Phenylamino)cyclopropane-1-carboxylic acid	1-(Phenylamino)cyclopropane-1-carboxylic acid;210576-54-8;1-anilinocyclopropane-1-carboxylic Acid;SCHEMBL7153039;AKOS033905295;1-(Phenylamino)cyclopropane-1-carboxylicacid;EN300-261367;Z1L	177.078979	1.3350899999999997	both	enammol	pluskal_enammol_5003_A3_id
PDVKRIXEUOTSJQ-UHFFFAOYSA-N	PDVKRIXEUOTSJQ	O=C(O)CCc1cc2ccccc2nc1	O=C(O)CCc1cc2ccccc2nc1	3-(QUINOLIN-3-YL)PROPANOIC ACID	3-(QUINOLIN-3-YL)PROPANOIC ACID;67752-28-7;3-quinolin-3-ylpropanoic acid;3-Quinolinepropanoic acid;3-Quinolin-3-yl-propionic acid;quinoline-3-propionic acid;SCHEMBL2846347;3-(3-quinolinyl)propanoic acid;DTXSID10497240;PDVKRIXEUOTSJQ-UHFFFAOYSA-N;MFCD11040743;AKOS015151575;SB71177;3-(QUINOLIN-3-YL)PROPANOICACID;AS-60630;EN300-152096;W13665;Z1272682544	201.078979	1.76887	positive	enammol	pluskal_enammol_5003_A3_id
COLNVLDHVKWLRT-MRVPVSSYSA-N	COLNVLDHVKWLRT	NC(Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O	D-phenylalanine	"D-phenylalanine;673-06-3;H-D-Phe-OH;(2R)-2-amino-3-phenylpropanoic acid;Phenylalanine D-form;Sabiden;D-Phe;(R)-2-AMINO-3-PHENYLPROPANOIC ACID;Alanine, phenyl-, D-;NCI-C60195;Phenylalanine,d-;D-alpha-Amino-beta-phenylpropionic acid;D-(+)-Phenylalanine;(R)-2-Amino-3-phenylpropionic acid;MFCD00004270;032K16VRCU;CHEBI:16998;D-.beta.-Phenylalanine;CCRIS 6267;EINECS 211-603-5;NSC 25005;UNII-032K16VRCU;NSC-25005;DPhe;l-3-phenylalanine;HDPheOH;(D)-Phenylalanine;Phenylalanine,(S);Spectrum_001725;Spectrum2_001558;Spectrum4_000865;Spectrum5_001137;(R)-PHENYLALANINE;PHENYLALANINE, D-;D-Phenylalanine, >=99%;SCHEMBL92744;KBioGR_001529;KBioSS_002205;DivK1c_000453;SPECTRUM1503391;SPBio_001436;CHEMBL379630;GTPL5797;DTXSID4025876;BDBM36161;HMS501G15;KBio1_000453;KBio2_002205;KBio2_004773;KBio2_007341;D-PHENYLALANINE [WHO-DD];D-.beta.-Phenyl-.alpha.-alanine;NINDS_000453;PHENYLALANINE D-FORM [MI];HMS1922C08;Pharmakon1600-01503391;ACT08578;HY-Y0079;D-Phenylalanine, >=98% (HPLC);CCG-39336;NSC758460;s4153;AKOS007930513;AC-8664;AM83526;CS-W020009;DB02556;NSC-758460;IDI1_000453;NCGC00163338-01;NCGC00163338-03;AC-11292;AS-11997;SBI-0051820.P002;P0135;EN300-60166;A20666;C02265;M02934;AB00052351_02;AB00052351_03;SR-01000872765;D-Phenylalanine, Vetec(TM) reagent grade, >=98%;J-300203;Q-101646;SR-01000872765-1;Q26841253;Z933646062;4C53B247-2FE4-4464-92C0-9F3782A08966;""D-alpha-Amino-beta-phenylpropionic acid;D-beta-Phenyl-alpha-aminopropionic acid"""	165.078979	0.58629	positive	enammol	pluskal_enammol_5003_A3_id
KGGIPUUYWUXTSR-UHFFFAOYSA-N	KGGIPUUYWUXTSR	Cc1c(C(=O)O)cnn1-c1cc(Cl)ccc1	Cc1c(C(=O)O)cnn1-c1cc(Cl)ccc1	1-(3-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid	1-(3-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid;241799-33-7;1-(3-chlorophenyl)-5-methylpyrazole-4-carboxylic acid;SCHEMBL6052435;DTXSID40403137;KGGIPUUYWUXTSR-UHFFFAOYSA-N;MFCD04122759;AKOS000189050;CS-0215963;FT-0725672;EN300-31550;5-methyl-1-(3-chlorophenyl)pyrazole-4-carboxylic acid;Z316087602;1-(3-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylicacid	236.035255	2.2328900000000003	positive	enammol	pluskal_enammol_5003_A3_id
OXVRAMAPGBJUBN-UHFFFAOYSA-N	OXVRAMAPGBJUBN	CN1CCN(c2nccc(C(=O)O)c2)CC1	CN1CCN(c2nccc(C(=O)O)c2)CC1	876717-56-5	876717-56-5;2-(4-Methyl-piperazin-1-yl)-isonicotinic acid;2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid;2-(4-methylpiperazin-1-yl)isonicotinic acid;MFCD07801144;2-(4-METHYL-1-PIPERAZINYL)ISONICOTINIC ACID;SCHEMBL20951481;DTXSID10424435;STK503449;AKOS000213892;SY180186;TS-00511;2-(4-Mthylpiperazin-1-yl)isonicotinic acid;CS-0257066;2-(4-Methyl-piperazin-1-yl)-isonicotinicacid;EN300-65981;4-pyridinecarboxylic acid,2-(4-methyl-1-piperazinyl)-;Z227822880	221.116427	0.0962799999999999	both	enammol	pluskal_enammol_5003_A3_id
WHAZSBOOZSGSRP-UHFFFAOYSA-N	WHAZSBOOZSGSRP	O=C(O)c1c(C2CCC2)[nH]cc1	O=C(O)c1c(C2CCC2)[nH]cc1	2-cyclobutyl-1H-pyrrole-3-carboxylic acid	2-cyclobutyl-1H-pyrrole-3-carboxylic acid;1803567-32-9;AKOS033771903;2-cyclobutyl-1H-pyrrole-3-carboxylicacid;EN300-215362;Z2105431296	165.078979	1.87098	positive	enammol	pluskal_enammol_5003_A4_id
PBEDVTDUVXFSMW-UHFFFAOYSA-N	PBEDVTDUVXFSMW	Cn1cncc1C(=O)O	Cn1cncc1C(=O)O	1-methyl-1H-imidazole-5-carboxylic acid	1-methyl-1H-imidazole-5-carboxylic acid;41806-40-0;1-methylimidazole-5-carboxylic acid;3-methylimidazole-4-carboxylic Acid;1-METHYL-1H-5-IMIDAZOLECARBOXYLIC ACID;MFCD00955677;3-methyl-3H-imidazole-4-carboxylic acid;SCHEMBL301936;DTXSID70378506;PBEDVTDUVXFSMW-UHFFFAOYSA-N;1-methylimidazole-5-carboxylicacid;1-methyl-5-imidazolecarboxylic acid;3-methyl-4-imidazolecarboxylic acid;BCP15504;1-methylimidazol-5-ylcarboxylic acid;CL2207;1-methyl-5-imidazole carboxylic acid;AKOS005174555;AKOS015995570;AC-3065;AS-5483;CS-W002710;PB24704;1-Methyl-1H-imidazole-5-carboxylicacid;SY003725;A6871;AM20100108;FT-0602772;EN300-88417;J-504869;W-206522;F8881-6570;Z1201620699	126.042927	0.0635899999999998	positive	enammol	pluskal_enammol_5003_A4_id
ODXFYLCLJCPTLB-UHFFFAOYSA-N	ODXFYLCLJCPTLB	O=C(O)c1cc(O)cc(OC(F)(F)F)c1	O=C(O)c1cc(O)cc(OC(F)(F)F)c1	3-hydroxy-5-(trifluoromethoxy)benzoic acid	3-hydroxy-5-(trifluoromethoxy)benzoic acid;1163141-52-3;SCHEMBL2567096;AKOS026741616;3-hydroxy-5-(trifluoromethoxy)benzoicacid;EN300-172673;A1-39172	222.013993	1.00947	negative	enammol	pluskal_enammol_5003_A4_id
MAQQXURIMHJZOA-UHFFFAOYSA-N	MAQQXURIMHJZOA	Cn1cc(C(=O)O)c(-c2ccccc2Cl)n1	Cn1cc(C(=O)O)c(-c2ccccc2Cl)n1	3-(2-chlorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid	3-(2-chlorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid;934405-77-3;3-(2-chlorophenyl)-1-methylpyrazole-4-carboxylic acid;SCHEMBL461125;MAQQXURIMHJZOA-UHFFFAOYSA-N;AKOS008122394;EN300-73030;Z381389790;3-(2-chlorophenyl)-1-methyl-1H-pyrazole-4-carboxylicacid	236.035255	2.00397	positive	enammol	pluskal_enammol_5003_A4_id
MGUZZPNZESYTHT-UHFFFAOYSA-N	MGUZZPNZESYTHT	O=C(O)c1cc(N2CC=CC2)ccc1	O=C(O)c1cc(N2CC=CC2)ccc1	3-(2,5-dihydro-1H-pyrrol-1-yl)benzoic acid	3-(2,5-dihydro-1H-pyrrol-1-yl)benzoic acid;1334006-94-8;3-(2,5-dihydropyrrol-1-yl)benzoic acid;AKOS013793051;CS-0262462;3-(2,5-dihydro-1H-pyrrol-1-yl)benzoicacid;EN300-82724;Z1238542143	189.078979	1.32568	missing	enammol	pluskal_enammol_5003_A4_id
RMUQBPKTERUXJS-UHFFFAOYSA-N	RMUQBPKTERUXJS	O=C(O)Cn1sc(=O)c2ccccc21	O=C(O)Cn1sc(=O)c2ccccc21	55114-02-8	55114-02-8;2-(3-oxo-1,3-dihydro-2,1-benzothiazol-1-yl)acetic acid;(3-oxo-2,1-benzisothiazol-1(3H)-yl)acetic acid;2-(3-oxo-2,1-benzothiazol-1-yl)acetic acid;AKOS005208064;CS-0241811;EN300-238515;2-(3-oxo-1,3-dihydro-2,1-benzothiazol-1-yl)aceticacid;F2147-0138;Z1269231018	209.014664	1.61907	both	enammol	pluskal_enammol_5003_A4_id
HCAIPPMINDHAHV-UHFFFAOYSA-N	HCAIPPMINDHAHV	Cc1cc2cc(C(=O)O)c(C)nc2cc1	Cc1cc2cc(C(=O)O)c(C)nc2cc1	2,6-Dimethylquinoline-3-carboxylic acid	2,6-Dimethylquinoline-3-carboxylic acid;610261-45-5;2,6-Dimethyl-quinoline-3-carboxylic acid;MLS000716655;CHEMBL1304253;DTXSID50390266;HMS2638N13;HMS3359I13;MFCD06253921;STL199602;AKOS000122480;2,6-Dimethylquinoline-3-carboxylicacid;AB23668;NCGC00337556-01;PS-11219;SMR000278172;CS-0220644;FT-0727728;EN300-07176;2,6-DIMETHYL-3-QUINOLINECARBOXYLIC ACID;AB00586144-07;2,6-dimethylquinoline-3-carboxylic acid, AldrichCPR;Z57080378	201.078979	1.95729	positive	enammol	pluskal_enammol_5003_A4_id
LHJKXHUFXRHBBQ-UHFFFAOYSA-N	LHJKXHUFXRHBBQ	O=C(O)C1CCNc2ccccc21	O=C(O)C1CCNc2ccccc21	1,2,3,4-tetrahydroquinoline-4-carboxylic acid	1,2,3,4-tetrahydroquinoline-4-carboxylic acid;13337-69-4;4-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-;1,2,3,4-tetrahydro-quinoline-4-carboxylic acid;SCHEMBL768982;(S)-(-)-THIOLACTICACID;DTXSID50552781;LHJKXHUFXRHBBQ-UHFFFAOYSA-N;1,2,3,4-tetrahydrocinchoninic acid;MFCD09834787;AKOS006326212;AM20020406;CS-0058681;FT-0646903;1,2,3,4-tetrahydroquinoline-4-carboxylicacid;4-Quinolinecarboxylicacid,1,2,3,4-tetrahydro-;EN300-113492;W17864;A806605;rac-1,2,3,4-tetrahydro-quinoline-4-carboxylic acid;(+/-)-1,2,3,4-Tetrahydro-quinoline-4-carboxylic acid;1,2,3,4-tetrahydroquinoline-4-carboxylic acid, AldrichCPR	177.078979	1.23508	positive	enammol	pluskal_enammol_5003_A4_id
HTTPGMNPPMMMOP-UHFFFAOYSA-N	HTTPGMNPPMMMOP	NC1(C(=O)O)CCc2ccccc21	NC1(C(=O)O)CCc2ccccc21	3927-71-7	3927-71-7;1-amino-2,3-dihydro-1h-indene-1-carboxylic acid;1-Aminoindan-1-carboxylic acid;1-amino-2,3-dihydroindene-1-carboxylic acid;MFCD00800595;1-Amino-Indan-1-Carboxylic Acid;NSC32833;SCHEMBL197940;1-aminoindane-1-carboxylic acid;DTXSID90283668;HTTPGMNPPMMMOP-UHFFFAOYSA-N;NSC-32833;AKOS000196472;AB07290;BS-12116;SY039062;CS-0216705;EN300-55234;F30625;A918699;F2147-1327	177.078979	0.7619799999999994	missing	enammol	pluskal_enammol_5003_A5_id
LNBQFYNLWIFQGI-UHFFFAOYSA-N	LNBQFYNLWIFQGI	Cc1c2[nH]cc(CC(=O)O)c2ccc1	Cc1c2[nH]cc(CC(=O)O)c2ccc1	2-(7-methyl-1H-indol-3-yl)acetic acid	2-(7-methyl-1H-indol-3-yl)acetic acid;5435-36-9;7-methylindole-3-acetic acid;MFCD00047183;NSC21427;7-Methyl-indole-3-acetic acid;CHEMBL232893;SCHEMBL6284097;DTXSID70281369;7-METHYLINDOLE-3-ACETICACID;AC6333;NSC-21427;AKOS005259024;PS-18142;SY058614;CS-0217768;FT-0621456;EN300-84053;M-3990;A924119;F2169-0464;Z1198148795	189.078979	1.56558	missing	enammol	pluskal_enammol_5003_A5_id
XKONCEKLNBIPLF-UHFFFAOYSA-N	XKONCEKLNBIPLF	CCC(C(=O)O)n1nc(C(F)(F)F)cc1C	CCC(C(=O)O)n1nc(C(F)(F)F)cc1C	2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid	2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid;1006348-57-7;2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid;MFCD04967809;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;SCHEMBL15484996;DTXSID101177340;BBL039805;STK349360;AKOS000306627;CS-0264386;EN300-92687;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butyric acid;2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoicacid;alpha-Ethyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole-1-acetic acid	236.077262	2.1366000000000005	both	enammol	pluskal_enammol_5003_A5_id
FNHVVMJBCILJGA-UHFFFAOYSA-N	FNHVVMJBCILJGA	Cc1c(C(=O)O)[nH]nc1	Cc1c(C(=O)O)[nH]nc1	82231-51-4	82231-51-4;4-METHYLPYRAZOLE-3-CARBOXYLIC ACID;4-methyl-1H-pyrazole-5-carboxylic acid;4-methyl-1H-pyrazole-3-carboxylic acid;4-METHYLPYRAZOLE-5-CARBOXYLIC ACID;4-methyl-pyrazole-3-carboxylic acid;MFCD16495896;1358752-83-6;1H-Pyrazole-3-carboxylic acid, 4-methyl-;4-Methylpyrazole-3-carboxylicAcid;4-methyl-2H-pyrazole-3-carboxylic Acid;4-METHYLPYRAZOLE-5-CARBOXYLICACID;SCHEMBL950861;methyl pyrazole carboxylic acid;CHEBI:74740;AMY9299;DTXSID00415918;FNHVVMJBCILJGA-UHFFFAOYSA-N;AKOS006375426;AKOS022667856;CS-11182;SY008321;CS-0063428;FT-0739555;EN300-113282;A864438;Q27144869;Z1205493880;InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9	126.042927	0.3069	missing	enammol	pluskal_enammol_5003_A5_id
LMKDQGZIQJKBAB-UHFFFAOYSA-N	LMKDQGZIQJKBAB	O=C(O)c1c(OC(F)(F)F)c(O)ccc1	O=C(O)c1c(OC(F)(F)F)c(O)ccc1	3-hydroxy-2-(trifluoromethoxy)benzoic acid	3-hydroxy-2-(trifluoromethoxy)benzoic acid;851341-55-4;BJB34155;AKOS024263336;AT12905;3-hydroxy-2-(trifluoromethoxy)benzoicacid;EN300-258813;Z1509650097	222.013993	1.00947	negative	enammol	pluskal_enammol_5003_A5_id
YMBJXVRGYQUGHR-UHFFFAOYSA-N	YMBJXVRGYQUGHR	Cc1c(C(=O)O)nc(-c2ccco2)s1	Cc1c(C(=O)O)nc(-c2ccco2)s1	2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylic acid	2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylic acid;115311-46-1;2-(2-furyl)-5-methyl-1,3-thiazole-4-carboxylic acid;SCHEMBL9823766;AKOS022539992;CS-0244865;EN300-29582;2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylicacid;Z235354629	209.014664	1.92028	positive	enammol	pluskal_enammol_5003_A5_id
IWJZVWBVDNIJIL-UHFFFAOYSA-N	IWJZVWBVDNIJIL	O=C(O)CCc1ccnc2ccccc12	O=C(O)CCc1ccnc2ccccc12	4-quinolinepropanoic acid	4-quinolinepropanoic acid;67752-29-8;3-(QUINOLIN-4-YL)PROPANOIC ACID;4-Quinolinepropionic acid;3-quinolin-4-ylpropanoic acid;Oprea1_355530;SCHEMBL1650885;3-Quinolin-4-yl-propionic acid;DTXSID90295165;IWJZVWBVDNIJIL-UHFFFAOYSA-N;NSC100032;AKOS013181933;NSC 100032;NSC-100032;SB71328;3-(QUINOLIN-4-YL)PROPANOICACID;CS-0262210;EN300-81770;Z1165164633	201.078979	1.76887	positive	enammol	pluskal_enammol_5003_A5_id
CTFOHWIEFNJZHC-UHFFFAOYSA-N	CTFOHWIEFNJZHC	Cc1ccc(NCC(=O)O)cc1	Cc1ccc(NCC(=O)O)cc1	p-Tolylamino-acetic acid	p-Tolylamino-acetic acid;21911-69-3;N-(4-methylphenyl)glycine;[(4-methylphenyl)amino]acetic acid;2-(4-methylanilino)acetic acid;2-[(4-methylphenyl)amino]acetic acid;2-(p-Tolylamino)acetic acid;p-Tolylglycin;P-tolylglycine;NSC50584;p-methylphenylglycine;4-methylphenylglycine;p-toluidinoacetic acid;p-Tolylaminoacetic acid;Enamine_005140;2-(p-toluidino)acetic acid;SCHEMBL498570;DTXSID10944507;CTFOHWIEFNJZHC-UHFFFAOYSA-N;HMS1408J14;2-(4-TOLUIDINO)ACETIC ACID;BBL014128;CL8805;MFCD00995183;NSC-50584;STK501057;AKOS000101457;IDI1_007727;AS-46108;BB 0240672;CS-0197842;EN300-00158;p-Tolylamino-acetic acid (Ph(4-Me)-Gly-OH);(2-METHOXYETHOXYMETHYL)TRIETHYLAMMONIUMCHLORIDE	165.078979	1.0562	positive	enammol	pluskal_enammol_5003_A5_id
XPHVOMAZLMVCFI-UHFFFAOYSA-N	XPHVOMAZLMVCFI	Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O	Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O	1005629-50-4	1005629-50-4;2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid;2-Methyl-3-(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-propionic acid;MFCD04967209;2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;2-methyl-3-(5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl)propanoic acid;1H-Pyrazole-1-propanoic acid, alpha,5-dimethyl-3-(trifluoromethyl)-;BBL038795;STK312564;AKOS000305992;FS-1857;CS-0034342;EN300-83660;F2169-0846;1H-Pyrazole-1-propanoic acid, ,5-dimethyl-3-(trifluoromethyl)-;2-methyl-3-(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-propionic acid, AldrichCPR	236.077262	1.8216	both	enammol	pluskal_enammol_5003_A6_id
WSIKEZXPBAOPOU-UHFFFAOYSA-N	WSIKEZXPBAOPOU	O=C(O)c1nn(-c2cc(Cl)ccc2)cc1	O=C(O)c1nn(-c2cc(Cl)ccc2)cc1	1-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid	1-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid;1152534-59-2;1-(3-chlorophenyl)pyrazole-3-carboxylic acid;CWB53459;AKOS005205608;EN300-52117;1-(3-chlorophenyl)-1H-pyrazole-3-carboxylicacid;Z362757360	222.019605	1.97918	positive	enammol	pluskal_enammol_5003_A6_id
TYHUNUYIRIHNPB-JGVFFNPUSA-N	TYHUNUYIRIHNPB	Cn1ccc(C2CC2C(=O)O)c1	Cn1ccc([C@@H]2C[C@H]2C(=O)O)c1	1909294-73-0	1909294-73-0;(1R,2R)-2-(1-methyl-1H-pyrrol-3-yl)cyclopropane-1-carboxylic acid;(1R,2R)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid;rac-(1r,2r)-2-(1-methyl-1h-pyrrol-3-yl)cyclopropane-1-carboxylic acid;rac-(1R,2R)-2-(1-methyl-1H-pyrrol-3-yl)cyclopropane-1-carboxylic acid, trans;AKOS034810449;EN300-250332;Z2242032526	165.078979	1.15849	missing	enammol	pluskal_enammol_5003_A6_id
QAFBDRSXXHEXGB-UHFFFAOYSA-N	QAFBDRSXXHEXGB	O=C(O)Cn1ccnc1	O=C(O)Cn1ccnc1	22884-10-2	22884-10-2;Imidazol-1-yl-acetic acid;2-(1H-Imidazol-1-Yl)Acetic Acid;1H-imidazole-1-acetic acid;1H-imidazol-1-ylacetic acid;Imidazole-1-acetic acid;2-imidazol-1-ylacetic acid;imidazol-1-ylacetic acid;(1-Imidazolyl)acetic Acid;1-Imidazoleacetic Acid;imidazol-1-yl acetic acid;1-Imidazolylacetic acid;CHEBI:70801;MFCD01721800;2-(1-Imidazolyl)acetic Acid;2-(imidazol-1-yl)acetic acid;CHEMBL297390;WHC1J1G932;(1h-imidazol-1-yl)acetic acid;[1H-imidazol-1-yl]acetic acid;1-(Carboxymethyl)imidazole;UNII-WHC1J1G932;imidazole-1-yl-acetic acid;1h-imidazolylacetic acid hcl;SCHEMBL77978;2-(N-Imidazolyl)acetic Acid;MLS000074022;1H-imidazole-1-ylacetic acid;QAFBDRSXXHEXGB-UHFFFAOYSA-;2-(imidazole-1-yl)-acetic acid;DTXSID20177425;HMS1684C18;HMS2349E08;2-(1H-Imidazol-1-Yl)AceticAcid;2-(3H-imidazol-4-yl)acetic acid;ALBB-000273;BBL001468;BDBM50026406;STK260846;AKOS000137844;AB09874;CS-W011164;HY-W010448;RS-0402;2-imidazol-1-ylacetic acid,hydrochloride;1H-Imidazol-1-ylacetic acid, AldrichCPR;AC-20545;BP-11530;SMR000013538;SY003214;3-(Carboxylatomethyl)-1H-imidazole-3-ium;DB-019366;AM20090233;BB 0240486;FT-0638263;FT-0670304;I0670;EC-000.1971;EN300-57904;A24846;AB00419076-07;AB00419076-09;J-014887;J-521520;Q27139105;Z57396183;F8881-7832;ZOLEDRONIC ACID MONOHYDRATE IMPURITY D [EP IMPURITY];Imidazol-1-yl-essigsaeure, 1H-Imidazole-1-acetic Acid, Imidazole-1-acetic Acid	126.042927	-0.0322999999999999	positive	enammol	pluskal_enammol_5003_A6_id
KPTMLRRGBKWXAB-UHFFFAOYSA-N	KPTMLRRGBKWXAB	Cn1ccc(C(=O)O)c1-c1ccccc1	Cn1ccc(C(=O)O)c1-c1ccccc1	807624-24-4	807624-24-4;1-Methyl-2-phenyl-1H-pyrrole-3-carboxylic acid;1-METHYL-2-PHENYLPYRROLE-3-CARBOXYLIC ACID;1-Methyl-2-phenyl-1H-pyrrole-3-carboxylicacid;1H-Pyrrole-3-carboxylic acid, 1-methyl-2-phenyl-;SCHEMBL3260481;DTXSID70667508;KPTMLRRGBKWXAB-UHFFFAOYSA-N;AKOS023434739;SB63240;EN300-299728;1-methyl-2-phenyl-1H-pyrrol-3-ylcarboxylic acid;Z1509526467	201.078979	1.95557	positive	enammol	pluskal_enammol_5003_A6_id
GRSSYQXLYOLWFY-UHFFFAOYSA-N	GRSSYQXLYOLWFY	CN1CCc2c1ccc(C(=O)O)c2	CN1CCc2c1ccc(C(=O)O)c2	1-Methylindoline-5-carboxylic acid	1-Methylindoline-5-carboxylic acid;380922-37-2;1-methyl-2,3-dihydroindole-5-carboxylic acid;1-Methyl-2,3-dihydro-1H-indole-5-carboxylic acid;1H-Indole-5-carboxylic acid, 2,3-dihydro-1-methyl-;1-METHYLINDOLINE-5-CARBOXYLIC ACID 97%;SCHEMBL2819895;DTXSID30630536;1-Methylindoline-5-carboxylicacid;GRSSYQXLYOLWFY-UHFFFAOYSA-N;MFCD09879911;AKOS011374578;PS-3762;SB64239;AM803818;CS-0119812;FT-0743626;1-methylindoline-5-carboxylic acid, AldrichCPR;EN300-156047;Z951175606	177.078979	0.88707	positive	enammol	pluskal_enammol_5003_A6_id
FBRJYBGLCHWYOE-UHFFFAOYSA-N	FBRJYBGLCHWYOE	O=C(O)c1ccccc1C(F)(F)F	O=C(O)c1ccccc1C(F)(F)F	2-(Trifluoromethyl)benzoic acid	"2-(Trifluoromethyl)benzoic acid;433-97-6;2-Trifluoromethylbenzoic acid;o-Trifluoromethylbenzoic acid;alpha,alpha,alpha-Trifluoro-o-toluic acid;Benzoic acid, 2-(trifluoromethyl)-;trifluoromethylbenzoic acid;MFCD00002476;2-TFMBA;0R1CK7MZUA;o-(trifluoroformyl)benzoic acid;o-(trifluoromethyl)benzoic acid;2-(trifluoroformyl)benzoic acid;.alpha.,.alpha.,.alpha.-Trifluoro-o-toluic acid;ortho-(trifluoromethyl)benzoic acid;NSC-88326;o-CARBOXYBENZOTRIFLUORIDE;UNII-0R1CK7MZUA;2-Trifluromethylbenzoic acid;2-trifluoromethyl benzoic acid;2-(Trifluoromethyl)benzoicAcid;EINECS 207-093-9;NSC 88326;Enamine_005364;NCIOpen2_001264;o-trifluoromethyl-benzoic acid;SCHEMBL221518;2-trifluoromethyl-benzoic acid;ortho-trifluoromethylbenzoic acid;CHEBI:60694;DTXSID90870537;JPCUZPKBLYUQRD-UHFFFAOYSA-N;HMS1409D18;NSC88326;AC7509;STK946190;AKOS000118808;2-(Trifluoromethyl)benzoic acid, 98%;AC-2625;AM61555;BENZOIC ACID,(TRIFLUOROMETHYL)-;BS-4039;CS-W015913;137938-95-5;SY002327;FT-0608957;FT-0695424;T1302;EN300-17349;A913683;W-106233;Q27128431;Z56922112;F2191-0057;O-TOLUIC ACID, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-;""2-(Trifluoromethyl)benzoic;a,a,a-trifluoro-o-toluic acid;alpha,alpha,alpha-trifluoro-o-toluic acid"";""o-Toluic acid, ?,?,?-trifluoro- (6CI,7CI,8CI); 2-(Trifluoromethyl)benzoic acid; NSC 88326; o-(Trifluoromethyl)benzoic acid; ?,?,?-Trifluoro-o-toluic acid"""	190.024164	2.29418	negative	enammol	pluskal_enammol_5003_A6_id
NBIVLYUEDPRLGI-UHFFFAOYSA-N	NBIVLYUEDPRLGI	O=C1CSc2c(cc(C(=O)O)cc2)N1	O=C1CSc2c(cc(C(=O)O)cc2)N1	272437-84-0	272437-84-0;3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid;3,4-Dihydro-3-oxo-2H-benzo[b][1,4]thiazine-6-carboxylic acid;3-oxo-4H-1,4-benzothiazine-6-carboxylic acid;3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxylic acid;3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazine-6-carboxylic acid;3,4-Dihydro-3-oxo-2H-1,4-benzothiazine-6-carboxylic acid;Oprea1_286767;CBDivE_002679;MLS000716814;SCHEMBL619633;CHEMBL1391155;DTXSID00353987;NBIVLYUEDPRLGI-UHFFFAOYSA-N;3-oxo-2H,4H-benzo[e]1,4-thiazaperhydroine-6-carboxylic acid;HMS2637I07;HMS3363J15;MFCD00456558;AKOS000118720;DA-0924;SMR000278331;AM20061055;CS-0139220;FT-0647834;EN300-08179;A876995;AN-829/25059005;SR-01000388744;J-513009;SR-01000388744-1;Z56935282;F0900-1068;3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-carboxylic acid;3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylicacid;3-Oxo-3,4-dihydro-2H-benzo [1,4]thiazine-6-carboxylic Acid;3-Oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid, AldrichCPR	209.014664	0.88567	negative	enammol	pluskal_enammol_5003_A6_id
YVLMBDNLDHVPSL-UHFFFAOYSA-N	YVLMBDNLDHVPSL	O=C(O)c1cc2c(cc1)c(=O)cco2	O=C(O)c1cc2c(cc1)c(=O)cco2	102298-12-4	102298-12-4;4H-1-Benzopyran-7-carboxylic acid, 4-oxo-;4-oxo-4H-chromene-7-carboxylic acid;4-oxochromene-7-carboxylic acid;CEA29812;4-oxo-4H-chromene-7-carboxylicacid;EN300-197914;Z1262548522	190.026609	1.90796	negative	enammol	pluskal_enammol_5003_A7_id
ARNALYPZOYPNAF-UHFFFAOYSA-N	ARNALYPZOYPNAF	O=C(O)c1cc2c(cc1)NCCC2	O=C(O)c1cc2c(cc1)NCCC2	5382-49-0	5382-49-0;1,2,3,4-Tetrahydroquinoline-6-carboxylic acid;1,2,3,4-tetrahydro-6-quinolinecarboxylic acid;1,2,3,4-tetrahydro-quinoline-6-carboxylic acid;MFCD00957087;6-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-;Maybridge3_004537;Oprea1_120515;SCHEMBL45202;MLS000850631;CHEMBL1507634;DTXSID80381480;ARNALYPZOYPNAF-UHFFFAOYSA-N;HMS1443O05;HMS2797F07;AMY20042;BBL100283;STL553850;Tetrahydroquinoline-6-carboxylic acid;AKOS009159525;CS-W006431;SB37569;IDI1_015924;DS-11058;SMR000456649;SY003732;FT-0606192;1,2,3,4-Tetrahydroquinoline-6-carboxylicacid;EN300-37427;1,2,3,4-tetrahydroquinolin-6-carboxylic acid;A870625;SR-01000473575;J-503772;SR-01000473575-1;1,2,3,4-tetrahydro-6-quinolinecarboxylic acid, AldrichCPR	177.078979	1.25287	positive	enammol	pluskal_enammol_5003_A7_id
TVWVDWCIELUGGY-UHFFFAOYSA-N	TVWVDWCIELUGGY	COc1cc2c(cc1)c(C(=O)O)ns2	COc1cc2c(cc1)c(C(=O)O)ns2	677304-64-2	677304-64-2;6-methoxybenzo[d]isothiazole-3-carboxylic acid;6-Methoxy-benzo[d]isothiazole-3-carboxylic acid;6-methoxy-1,2-benzothiazole-3-carboxylic acid;SCHEMBL261543;TVWVDWCIELUGGY-UHFFFAOYSA-N;CCB30464;MFCD11042715;AKOS023366888;SB38260;6-methoxybenzisothiazole-3-carboxylic acid;6-rnethoxybenzisothiazole-3-carboxylic acid;CS-0054966;FT-0752644;6-methoxybenzo[d]isothiazole-3-carboxylicacid;EN300-155032;6-methoxy-1,2-benzisothiazole-3-carboxylic acid;Z1269208792	209.014664	1.0575599999999998	positive	enammol	pluskal_enammol_5003_A7_id
RAVWRTMGLMSMGT-UHFFFAOYSA-N	RAVWRTMGLMSMGT	O=C(O)c1c2CCCCn2cc1	O=C(O)c1c2CCCCn2cc1	5,6,7,8-tetrahydroindolizine-1-carboxylic acid	5,6,7,8-tetrahydroindolizine-1-carboxylic acid;61009-82-3;SCHEMBL15157248;DTXSID80489137;RAVWRTMGLMSMGT-UHFFFAOYSA-N;AKOS022636996;CS-0057954;FT-0703840;5,6,7,8-tetrahydroindolizine-1-carboxylicacid;EN300-301478;5,6,7,8-tetrahydro-indolizine-1carboxylic acid;5,6,7,8-tetrahydro-indolizine-1-carboxylic acid	165.078979	1.41318	positive	enammol	pluskal_enammol_5003_A7_id
JREJQAWGQCMSIY-UHFFFAOYSA-N	JREJQAWGQCMSIY	Cn1nccc1C(=O)O	Cn1nccc1C(=O)O	1-methyl-1H-pyrazole-5-carboxylic acid	"1-methyl-1H-pyrazole-5-carboxylic acid;16034-46-1;1-methylpyrazole-5-carboxylic acid;2-methylpyrazole-3-carboxylic acid;2-Methyl-2H-pyrazole-3-carboxylic acid;1H-pyrazole-5-carboxylic acid, 1-methyl-;MFCD00464253;CHEBI:74737;1-methyl-pyrazole-5-carboxylic acid;1-METHYL-5-PYRAZOLECARBOXYLIC ACID;5-Carboxy-1-methyl-1H-pyrazole;1-Methyl-1H-pyrazole-5-carboxylicacid;SCHEMBL262323;CHEMBL2287221;DTXSID50349118;CS-D1713;STK301313;AKOS000301200;1-methyl-1H-pyrazol-5-carboxylic acid;AC-7334;PB26026;PS-5369;HY-34505;SY005770;2H-Pyrazole-3-carboxylic acid, 2-methyl-;A3547;AM20080432;FT-0601808;M2494;EN300-31077;1-Methyl-1H-pyrazole-5-carboxylic acid, 97%;Q27144865;Z275167524;""1-methyl-1H-pyrazole-5-carboxylic acid;1-Methylpyrazole-5-carboxylic Acid"";InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9"	126.042927	0.0635899999999999	both	enammol	pluskal_enammol_5003_A7_id
AUYOHSDKAZFHLI-UHFFFAOYSA-N	AUYOHSDKAZFHLI	Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F	Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F	1823464-45-4	1823464-45-4;2-methyl-2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid;2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;MFCD28962904;STL584917;AKOS030247573;EN300-233215;2-methyl-2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoicacid	236.077262	1.9206	both	enammol	pluskal_enammol_5003_A7_id
NRLXVXJRFCKANA-UHFFFAOYSA-N	NRLXVXJRFCKANA	O=C(O)c1c(-c2cc(Cl)ccc2)[nH]nc1	O=C(O)c1c(-c2cc(Cl)ccc2)[nH]nc1	5-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid	5-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid;1007541-81-2;3-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid;3-(3-CHLOROPHENYL)-PYRAZOLE-4-CARBOXYLIC ACID;DTXSID301240127;LH0030;MFCD08443859;STL284665;AKOS003672888;AKOS022061557;AT28713;BB 0239336;3-(3-Chlorophenyl)pyrazole-4-carboxylic acid;EN300-104995;5-(3-chlorophenyl)-1H-pyrazole-4-carboxylicacid;3-(3-Chloro-phenyl)-1H-pyrazole-4-carboxylic  acid;Z362114714	222.019605	1.99357	both	enammol	pluskal_enammol_5003_A7_id
IXSPGXNTIAITRL-UHFFFAOYSA-N	IXSPGXNTIAITRL	Cc1nc2ccccc2c(C)c1C(=O)O	Cc1nc2ccccc2c(C)c1C(=O)O	2,4-dimethylquinoline-3-carboxylic Acid	2,4-dimethylquinoline-3-carboxylic Acid;104785-55-9;2,4-Dimethylquinoline-3-carboxylicacid;3-Quinolinecarboxylic acid, 2,4-dimethyl-;SCHEMBL10265349;DTXSID20407158;AKOS009016587;SB69058;NCGC00332078-01;AS-64155;CS-0308905;FT-0753403;EN300-13941;A11857;AB01325895-02;SR-01000072424;SR-01000072424-1;Z94601376	201.078979	1.95729	both	enammol	pluskal_enammol_5003_A7_id
PMIQHWMFUZMWOX-UHFFFAOYSA-N	PMIQHWMFUZMWOX	O=C1CSc2c(ccc(C(=O)O)c2)N1	O=C1CSc2c(ccc(C(=O)O)c2)N1	3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid	3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid;1094107-96-6;3-oxo-3,4-dihydro-2h-benzo[b][1,4]thiazine-7-carboxylic acid;3-oxo-4H-1,4-benzothiazine-7-carboxylic acid;SCHEMBL3006703;MFCD24484189;AKOS023563048;WS-02969;CS-0139224;D85482;EN300-216353;Q27458570;Z1508957209;3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylicacid;BXW	209.014664	0.88567	negative	enammol	pluskal_enammol_5003_A8_id
NSGVRMQSCRVAOQ-UHFFFAOYSA-N	NSGVRMQSCRVAOQ	O=C(O)c1coc2cccc(O)c12	O=C(O)c1coc2cccc(O)c12	4-hydroxybenzofuran-3-carboxylic Acid	4-hydroxybenzofuran-3-carboxylic Acid;112678-09-8;4-hydroxy-1-benzofuran-3-carboxylic acid;SCHEMBL4064026;4-hydroxybenzofuran-3-carboxylicAcid;MFCD09754185;AKOS006328169;AT33319;CS-0441239;FT-0721946;EN300-120222;Z1198223688	178.026609	0.8910599999999997	negative	enammol	pluskal_enammol_5003_A8_id
QSMYAUJWSXKKDS-UHFFFAOYSA-N	QSMYAUJWSXKKDS	O=C(O)Cc1nocc1	O=C(O)Cc1nocc1	2-(Isoxazol-3-yl)acetic acid	2-(Isoxazol-3-yl)acetic acid;57612-86-9;2-(1,2-oxazol-3-yl)acetic acid;ISOXAZOL-3-YL-ACETIC ACID;3-Isoxazoleacetic acid;2-(3-Isoxazolyl)acetic Acid;isoxazoleacetic acid;2-(Isoxazol-3-yl)aceticacid;SCHEMBL1331254;3-isoxazoleacetic acid, AldrichCPR;MFCD10700200;AKOS006238808;SB37751;AS-55129;EN300-82037;Y10092;A869635;Z1198279888	127.026943	0.24699	missing	enammol	pluskal_enammol_5003_A8_id
RTBQQRFTCVDODF-UHFFFAOYSA-N	RTBQQRFTCVDODF	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)O	3-Methoxy-2-naphthoic acid	3-Methoxy-2-naphthoic acid;883-62-5;3-methoxynaphthalene-2-carboxylic acid;2-Naphthalenecarboxylic acid, 3-methoxy-;2-Methoxy-3-naphthoic acid;2-Naphthoic acid, 3-methoxy-;MFCD00094168;NSC-36216;PK966S8655;3-Methoxy-naphthalene-2-carboxylic acid;NSC36216;EINECS 212-932-7;NSC 36216;Oprea1_566268;CBDivE_015271;MLS000530248;SCHEMBL617928;CHEMBL1565790;DTXSID9061259;UNII-PK966S8655;AML0026;2,3-MethoxynaphthoesA currencyure;HMS2370G06;3-Methoxy-2-naphthoic acid, 98%;3-methoxynaphthalene-2-carboxylicacid;BBL009508;STK802943;3-methoxy-2-naphthalenecarboxylic acid;AKOS000114153;3-methoxy-naphthaline-2-carboxylic acid;NCGC00245581-01;SMR000135225;SY052536;TS-02870;BB 0243968;CS-0070676;FT-0633078;M1461;EN300-00001;10.14272/RTBQQRFTCVDODF-UHFFFAOYSA-N;doi:10.14272/RTBQQRFTCVDODF-UHFFFAOYSA-N;SR-01000201126;SR-01000201126-1;Z57044235;F2173-1244	202.062994	1.60106	positive	enammol	pluskal_enammol_5003_A8_id
LIPDGLVHPHKJCM-UHFFFAOYSA-N	LIPDGLVHPHKJCM	COc1c(N2CCNC2=O)cc(C(=O)O)cc1	COc1c(N2CCNC2=O)cc(C(=O)O)cc1	4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoic acid	4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoic acid;1354954-25-8;AKOS013055532;CS-0263823;EN300-90254;4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoicacid;Z1154376172	236.079707	0.0252699999999998	positive	enammol	pluskal_enammol_5003_A8_id
YCSXAOLUTJUXFI-UHFFFAOYSA-N	YCSXAOLUTJUXFI	O=C(O)c1cn(-c2cc(Cl)ccc2)nc1	O=C(O)c1cn(-c2cc(Cl)ccc2)nc1	1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid	1-(3-chlorophenyl)-1H-pyrazole-4-carboxylic acid;1053085-34-9;1-(3-chlorophenyl)pyrazole-4-carboxylic acid;1-(3-Chlorophenyl)-1H-pyrazole-4-carboxylicacid;SCHEMBL2860519;DTXSID90610793;MFCD09951096;STK695209;AKOS000196855;SY175230;CS-0128565;FT-0741079;EN300-51700;F72460;1-(3-Chlorophenyl)-1H-pyrazole-4 carboxylic acid;Z317041840	222.019605	1.97918	negative	enammol	pluskal_enammol_5003_A8_id
PCIITXGDSHXTSN-UHFFFAOYSA-N	PCIITXGDSHXTSN	O=C(O)c1coc2ccccc2c1=O	O=C(O)c1coc2ccccc2c1=O	Chromone-3-carboxylic acid	Chromone-3-carboxylic acid;39079-62-4;4-oxo-4H-chromene-3-carboxylic acid;4-oxochromene-3-carboxylic acid;4-Oxo-4H-1-benzopyran-3-carboxylic acid;CHEMBL315361;Maybridge1_005842;3-carboxychromone;MFCD00017338;SCHEMBL1253672;HMS558B12;DTXSID90192327;4-oxo-chromene-3-carboxylic acid;CHEBI:166522;Chromone-3-carboxylic acid, 97%;4H-Chromen-4-one-3-carboxylic acid;BDBM50131081;AKOS001044083;4H-Benzo(b)pyran-4-one, 3-carboxy-;CS-W015906;AS-58763;PD182299;RF 01275;C2367;FT-0623801;EN300-12517;A12476	190.026609	1.90796	missing	enammol	pluskal_enammol_5003_A8_id
LUSUJXIQPCPYCT-UHFFFAOYSA-N	LUSUJXIQPCPYCT	Cc1cc(C(N)C(=O)O)ccc1	Cc1cc(C(N)C(=O)O)ccc1	2-amino-2-(3-methylphenyl)acetic Acid	2-amino-2-(3-methylphenyl)acetic Acid;amino(3-methylphenyl)acetic acid;53519-82-7;187979-43-7;2-amino-2-(m-tolyl)acetic acid;AMino-(3-Methylphenyl)-acetic acid;Amino-m-tolyl-acetic acid;SCHEMBL5293096;2-amino-2-(m-tolyl)aceticacid;DTXSID40405636;LUSUJXIQPCPYCT-UHFFFAOYSA-N;MFCD02662422;STK135305;AKOS000178062;AKOS016051355;Dibenzo[c,f][2,7]naphthyridin-6-ol;AB32657;AB32661;BS-12240;BB 0249654;2-AMINO-2-(3-METHYLPHENYL)ACETICACID;EN300-75169;F78745;J-012105;BENZENEACETIC ACID, A-AMINO-3-METHYL-, (AR)-;Amino(3-methylphenyl)acetic acid (H-DL-Phg(3-Me)-OH);F2167-0080;Z317024596	165.078979	0.9699999999999998	missing	enammol	pluskal_enammol_5003_A8_id
RPJRJUVGGDVVDF-UHFFFAOYSA-N	RPJRJUVGGDVVDF	O=C(O)C1CCS(=O)(=O)CC1	O=C(O)C1CCS(=O)(=O)CC1	64096-87-3	64096-87-3;Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide;1,1-dioxothiane-4-carboxylic Acid;1,1-DIOXO-TETRAHYDROTHIOPYRAN-4-CARBOXYLIC ACID;69496-87-3;TETRAHYDRO-2H-THIOPYRAN-4-CARBOXYLIC ACID-1,1-DIOXIDE;MFCD03102802;TETRAHYDROTHIOPYRAN-4-CARBOXYLIC ACID 1,1-DIOXIDE;1,1-Dioxo-hexahydro-1l6-thiopyran-4-carboxylic acid;2H-Thiopyran-4-carboxylic acid, tetrahydro-, 1,1-dioxide;SCHEMBL1976234;AMY3239;RPJRJUVGGDVVDF-UHFFFAOYSA-N;DTXSID801215262;AKOS005083820;CS-W005642;PB30750;SB20278;1,1-dioxo-1-thiane-4-carboxylic acid;SY042043;FT-0689281;FT-0755137;1,1-dioxo-1lambda6-thiane-4-carboxylic acid;EN300-75807;tetrahydrothio-4-carboxylic acid-1,1-dioxide;1,1-DIOXO-1??-THIANE-4-CARBOXYLIC ACID;A856272;Tetrahydro-2H-thiopyran-4-carboxylicacid1,1-dioxide;F8880-6753;Z826527398;1,1-dioxo-hexahydro-1lambda*6*-thiopyran-4-carboxylic acid;1,1-dioxo-hexahydro-1lambda6-thiopyran-4-carboxylic acid	178.02998	-0.1041999999999998	negative	enammol	pluskal_enammol_5003_A9_id
FECFIGBNSKXRJS-UHFFFAOYSA-N	FECFIGBNSKXRJS	O=C(O)C1Cc2c1cc(F)cc2	O=C(O)C1Cc2c1cc(F)cc2	4-fluorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid	4-fluorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid;1780277-74-8;4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid;SCHEMBL19926708;AKOS026744393;AT11819;CS-0435429;EN300-192510;Z1939335193;4-fluorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxylicacid	166.043008	1.44058	missing	enammol	pluskal_enammol_5003_A9_id
DMRHUSUJIBVOKA-UHFFFAOYSA-N	DMRHUSUJIBVOKA	O=C(O)c1nn(-c2ccc(Cl)cc2)cc1	O=C(O)c1nn(-c2ccc(Cl)cc2)cc1	1-(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid	1-(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid;19532-40-2;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;1H-Pyrazole-3-carboxylic acid, 1-(4-chlorophenyl)-;SCHEMBL15754423;DMRHUSUJIBVOKA-UHFFFAOYSA-N;MFCD10689377;AKOS009260938;CCG-358799;BS-50195;1-(4-Chlorophenyl)pyrazole-3-carboxylicAcid;AM20030270;D82942;EN300-118993;1-(4-chlorophenyl)-1H-pyrazole-3-carboxylicacid;F8880-2250;Z362757438	222.019605	1.97918	positive	enammol	pluskal_enammol_5003_A9_id
ZIXUNDOOBLSXPE-UHFFFAOYSA-N	ZIXUNDOOBLSXPE	Cc1c(C(=O)O)ocn1	Cc1c(C(=O)O)ocn1	2510-32-9	"2510-32-9;4-Methyloxazole-5-carboxylic acid;4-methyl-1,3-oxazole-5-carboxylic acid;5-oxazolecarboxylic acid, 4-methyl-;4-methyl-5-oxazolecarboxylic acid;4-methyl-oxazole-5-carboxylic acid;MFCD01571070;4-Methoxyoxazole-5-carboxylic Acid;NSC158017;SCHEMBL354015;CHEMBL4447127;4-methyloxazole-5-carboxylicacid;DTXSID00303366;ZIXUNDOOBLSXPE-UHFFFAOYSA-N;AKOS000320421;CS-W008834;MB01897;NSC-158017;4-Methyloxazole-5-carboxylic acid, 97%;AC-27136;SY020521;TS-01439;AM20090289;FT-0645377;M2663;EN300-97221;A23392;A817730;W-206924;F2124-1018;Z1205493732;""4-methyloxazole-5-carboxylic acid;Ethyl 2,4-dihydroxy-6-methylbenzoate"""	127.026943	0.5718	missing	enammol	pluskal_enammol_5003_A9_id
UGLZXXQWUNKOTA-UHFFFAOYSA-N	UGLZXXQWUNKOTA	CC(C)(C)CNC(=O)c1cnc(C(=O)O)cc1	CC(C)(C)CNC(=O)c1cnc(C(=O)O)cc1	5-[(2,2-dimethylpropyl)carbamoyl]pyridine-2-carboxylic acid	5-[(2,2-dimethylpropyl)carbamoyl]pyridine-2-carboxylic acid;1307267-94-2;5-(2,2-dimethylpropylcarbamoyl)pyridine-2-carboxylic acid;CHEMBL3452289;AKOS010412303;EN300-84480;Z763367642;5-[(2,2-dimethylpropyl)carbamoyl]pyridine-2-carboxylicacid	236.116092	1.44628	both	enammol	pluskal_enammol_5003_A9_id
JNNXIBWXEGAIMV-UHFFFAOYSA-N	JNNXIBWXEGAIMV	O=C(O)Cn1sc2ccccc2c1=O	O=C(O)Cn1sc2ccccc2c1=O	82152-06-5	82152-06-5;2-(3-oxobenzo[d]isothiazol-2(3H)-yl)acetic acid;(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetic acid;2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetic acid;(3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid;MFCD11868496;2-(3-oxo-1,2-benzothiazol-2-yl)acetic acid;2-[3-Oxobenzo[d]isothiazol-2(3H)-yl]acetic acid;(3-oxo-1,2-benzothiazol-2-yl)acetic acid;SCHEMBL1613852;CHEMBL4067575;DTXSID401032072;BBL011903;STK727411;AKOS002392002;VS-03110;CS-0237706;FT-0759027;3-Oxo-1,2-benzisothiazole-2(3H)-acetic acid;EN300-186526;F20214;2-(3-oxobenzo[d]isothiazol-2(3H)-yl)aceticacid;Z1269175881	209.014664	1.61907	both	enammol	pluskal_enammol_5003_A9_id
XWHYSVFRPYIDHP-UHFFFAOYSA-N	XWHYSVFRPYIDHP	O=C(O)c1c[nH]c2ccncc2c1=O	O=C(O)c1c[nH]c2ccncc2c1=O	4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBOXYLIC ACID	4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBOXYLIC ACID;4901-94-4;5391-50-4;4-oxo-1H-1,6-naphthyridine-3-carboxylic acid;4-Oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid;4-hydroxy[1,6]naphthyridine-3-carboxylic acid;SCHEMBL2835973;XWHYSVFRPYIDHP-UHFFFAOYSA-N;DTXSID901214548;BBL034925;STL426159;AKOS006283044;AKOS023553108;VS-12755;CS-0238950;4-Hydroxy-[1,6]naphthyridine-3-carboxylicacid;EN300-203096;1,4-Dihydro-4-oxo-1,6-naphthyridine-3-carboxylic acid;4-Oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylicacid;Z1198165493	190.037842	1.0380599999999998	both	enammol	pluskal_enammol_5003_A9_id
RTBQZMPYPFQBHA-UHFFFAOYSA-N	RTBQZMPYPFQBHA	Cn1nc(-c2ccccc2)cc1C(=O)O	Cn1nc(-c2ccccc2)cc1C(=O)O	1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid	1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid;10250-64-3;2-methyl-5-phenylpyrazole-3-carboxylic acid;1H-Pyrazole-5-carboxylic acid, 1-methyl-3-phenyl-;MFCD08271939;2-Methyl-5-phenyl-2H-pyrazole-3-carboxylic acid;1-methyl-3-phenyl-1{H}-pyrazole-5-carboxylic acid;1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid, AldrichCPR;1-methyl-3-phenylpyrazole-5-carboxylic acid;SCHEMBL2792109;DTXSID40428769;RTBQZMPYPFQBHA-UHFFFAOYSA-N;AMY27233;BBL012440;STK392519;AKOS000271897;CS-W000421;s10078;DS-14836;SY106675;BB 0219171;FT-0721018;EN300-238040;1-methyl-3-phenyl-1H-5-pyrazolecarboxylic acid;J-000708;F1967-0102;Z1431780594	202.074228	1.3505699999999998	both	enammol	pluskal_enammol_5003_A9_id
YHNOBCUFJJRVOP-UHFFFAOYSA-N	YHNOBCUFJJRVOP	O=C(O)c1n[nH]c(=O)c2ccccc12	O=C(O)c1n[nH]c(=O)c2ccccc12	3260-44-4	3260-44-4;4-oxo-3,4-dihydrophthalazine-1-carboxylic acid;4-Oxo-3,4-dihydro-phthalazine-1-carboxylic acid;4-oxo-3H-phthalazine-1-carboxylic acid;4-Hydroxyphthalazine-1-carboxylicacid;4-hydroxyphthalazine-1-carboxylic acid;MFCD00524727;4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid;ChemDiv1_008701;Oprea1_028704;1-Phthalazinecarboxylic acid, 3,4-dihydro-4-oxo-;CHEMBL20087;SCHEMBL2446205;SCHEMBL10357263;HMS611L11;DTXSID10354602;BBL007917;STK727081;4(3h)-phthalazone-1-carboxylic acid;AKOS000114873;AKOS000320431;CCG-202973;phthalazin-1(2h)-one-4-carboxylic acid;NS-01753;phthalazin-1 (2h)-one-4-carboxylic acid;SY062862;BB 0241864;CS-0072723;EU-0066644;FT-0677071;EN300-00787;I10031;A875569;AE-641/05572025;SR-01000474810;J-018801;SR-01000474810-1;Z56791146;F0896-0358	190.037842	1.0380599999999998	negative	enammol	pluskal_enammol_5003_A10_id
VQBXUKGMJCPBMF-UHFFFAOYSA-N	VQBXUKGMJCPBMF	Cc1c(C(=O)O)cno1	Cc1c(C(=O)O)cno1	5-Methylisoxazole-4-carboxylic acid	"5-Methylisoxazole-4-carboxylic acid;42831-50-5;5-Methyl-4-isoxazolecarboxylic acid;5-methyl-1,2-oxazole-4-carboxylic acid;4-Isoxazolecarboxylic acid, 5-methyl-;MFCD00955655;BL2Q213Q2M;Leflunomide Impurity D;UNII-BL2Q213Q2M;Leflunomide impurity D [EP];""5-Methylisoxazole-4-carboxylic Acid; Leflunomide Imp. D (EP); Leflunomide Impurity D"";5-Methylisoxazole-4-carboxylicacid;5-METHYL-4-ISOXASOLECARBOXYLIC ACID;EC 700-400-1;SCHEMBL439222;CHEMBL1213609;VQBXUKGMJCPBMF-UHFFFAOYSA-;DTXSID20195503;VQBXUKGMJCPBMF-UHFFFAOYSA-N;BCP30701;Leflunomide impurity, 5-methylisoxazole-carboxylic acid- [USP];STR05924;STK503383;5-methyl-isoxazole-4-carboxylic acid;5-Methylisoxazol-4-yl carboxylic acid;AKOS001435060;AC-8361;CS-W011150;PS-3713;BP-10056;SY003327;5-methyl-1,2-oxazole -4-carboxylic acid;5-Methylisoxazole-4-carboxylic acid, 97%;AM20100131;BB 0237695;FT-0620664;LEFLUNOMIDE IMPURITY D [EP IMPURITY];M1740;EN300-26675;A826023;Q-100476;Q27274737;F2191-0120;Z227961392;""5-methylisoxazole-4-carboxylate;5-Methylisoxazole-4-carboxylic acid"";""5-Methyl-4-isoxazolecarboxylic acid;5-Methylisoxazole-4-carboxylic acid"";InChI=1/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8);LEFLUNOMIDE IMPURITY, 5-METHYLISOXAZOLE-CARBOXYLIC ACID- [USP IMPURITY]"	127.026943	0.5718	missing	enammol	pluskal_enammol_5003_A10_id
YPGXXQWBQAXFNE-UHFFFAOYSA-N	YPGXXQWBQAXFNE	Cc1ccc(-c2nc(C(=O)O)cs2)o1	Cc1ccc(-c2nc(C(=O)O)cs2)o1	1087792-53-7	1087792-53-7;2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxylic acid;2-(5-Methylfuran-2-yl)thiazole-4-carboxylic acid;2-(5-methyl-2-furyl)-1,3-thiazole-4-carboxylic acid;AKOS009312241;SB61922;EN300-39221;AB01007435-01;2-(5-Methylfuran-2-yl)thiazole-4-carboxylicacid;Z381355552	209.014664	1.92028	positive	enammol	pluskal_enammol_5003_A10_id
AMAPMVWSJNXHCG-UHFFFAOYSA-N	AMAPMVWSJNXHCG	O=C(O)C(c1ccccc1)n1cccn1	O=C(O)C(c1ccccc1)n1cccn1	2-phenyl-2-(1H-pyrazol-1-yl)acetic acid	2-phenyl-2-(1H-pyrazol-1-yl)acetic acid;87581-64-4;2-phenyl-2-pyrazol-1-ylacetic acid;SCHEMBL5134511;AKOS000166083;AKOS022478068;2-phenyl-2-(1H-pyrazol-1-yl)aceticacid;KS-10464;CS-0251782;EN300-56070;Z285571582	202.074228	1.50239	positive	enammol	pluskal_enammol_5003_A10_id
ODGGJWVYOCBJTB-UHFFFAOYSA-N	ODGGJWVYOCBJTB	O=C(O)c1c2CCCCc2co1	O=C(O)c1c2CCCCc2co1	4,5,6,7-tetrahydro-2-benzofuran-1-carboxylic acid	4,5,6,7-tetrahydro-2-benzofuran-1-carboxylic acid;1378818-17-7;AKOS026699849;EN300-154082;4,5,6,7-tetrahydro-2-benzofuran-1-carboxylicacid;F8881-4559;Z1262551422	166.062994	1.69247	missing	enammol	pluskal_enammol_5003_A10_id
YIGYJEWJHOCKSR-UHFFFAOYSA-N	YIGYJEWJHOCKSR	O=C(O)c1cc2c(cc1)[nH]c(=O)[nH]2	O=C(O)c1cc2c(cc1)[nH]c(=O)[nH]2	23814-14-4	23814-14-4;2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acid;2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid;2-Oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid;2,3-DIHYDRO-2-OXOBENZIMIDAZOLE-5-CARBOXYLIC ACID;2-OXO-2,3-DIHYDRO-1H-1,3-BENZODIAZOLE-5-CARBOXYLIC ACID;MFCD01233165;1H-Benzimidazole-5-carboxylic acid, 2,3-dihydro-2-oxo-;Oprea1_047361;SCHEMBL1095502;AMY7637;DTXSID00354737;YIGYJEWJHOCKSR-UHFFFAOYSA-N;BCP14945;BBL012596;STK977858;AKOS000111530;AKOS009097831;AB08410;CS-W005273;BAS 10231813;SY002743;TS-00183;FT-0650873;2-Hydroxy-1H-benzimidazole-5-carboxylic acid;EN300-35411;F30619;Z234895459;2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylicacid;2-Oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid, AldrichCPR	178.037842	0.9711599999999998	both	enammol	pluskal_enammol_5003_A10_id
SKFZITCWKMFWBL-UHFFFAOYSA-N	SKFZITCWKMFWBL	O=C(O)c1c(C(F)(F)F)nc(C2CC2)s1	O=C(O)c1c(C(F)(F)F)nc(C2CC2)s1	2-cyclopropyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid	2-cyclopropyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid;1423027-76-2;DTXSID601183013;AKOS023117111;EN300-120799;Z1532717300;5-Thiazolecarboxylic acid, 2-cyclopropyl-4-(trifluoromethyl)-;2-cyclopropyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylicacid	237.007134	2.5733700000000006	negative	enammol	pluskal_enammol_5003_A10_id
PBSAOBJMSYDULI-UHFFFAOYSA-N	PBSAOBJMSYDULI	O=C(O)c1cn(-c2ccc(Cl)cc2)nc1	O=C(O)c1cn(-c2ccc(Cl)cc2)nc1	138907-80-9	138907-80-9;1-(4-chlorophenyl)pyrazole-4-carboxylic Acid;1-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-;MFCD09936018;1-(4-Chloro-phenyl)-1H-pyrazole-4-carboxylic acid;CHEMBL171412;SCHEMBL2860260;DTXSID801239692;AC1230;STK695453;AKOS000177801;CS-11974;SY034441;1-(4-chlorophenyl)pyrazole-4-carboxylicAcid;AM20020462;BB 0219888;CS-0216447;4-chlorophenyl-1H-pyrazole-4-carboxylic acid;EN300-43468;A921494;1-(4-Chloro-phenyl)-1H-pyrazole-4-carboxylic  acid;F8880-1484;Z317041798;1-(4-Chlorophenyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	222.019605	1.97918	negative	enammol	pluskal_enammol_5003_A10_id
QCTOLZCFRFGINX-UHFFFAOYSA-N	QCTOLZCFRFGINX	O=C(O)C1CCCc2c1cn[nH]2	O=C(O)C1CCCc2c1cn[nH]2	4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid	4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid;1384429-83-7;AKOS023131299;CS-0265487;EN300-98911;4,5,6,7-TEtrahydro-2H-indazole-4-carboxylic acid;Z1322269332	166.074228	0.8047799999999998	positive	enammol	pluskal_enammol_5003_A11_id
UVEPOHNXGXVOJE-UHFFFAOYSA-N	UVEPOHNXGXVOJE	Cc1c(C(=O)O)c(-c2ccccc2Cl)no1	Cc1c(C(=O)O)c(-c2ccccc2Cl)no1	23598-72-3	"23598-72-3;3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid;5-methyl-3-(2'-chlorophenyl)-4-isoxazolecarboxylic acid;3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid;4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl-;3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid;3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid;4-Isoxazolecarboxylic acid, 3-(o-chlorophenyl)-5-methyl-;3-(2-Chlorophenyl)-5-methyl-isoxazole-4-carboxylic acid;cmic acid;NSC81238;EINECS 245-770-0;MFCD00020813;NSC 81238;Cambridge id 5549841;B7ISJ0S9T5;SCHEMBL459354;DTXSID4066913;UVEPOHNXGXVOJE-UHFFFAOYSA-N;NSC-81238;STK325639;AKOS000120474;TS-03330;CS-0085276;FT-0613546;EN300-18171;VU0023400-2;AB00088580-01;A816791;CLOXACILLIN SODIUM IMPURITY D [EP IMPURITY];W-110574;3-o-chlorophenyl-5-methylisoxazole-4-carboxylic acid;Z57254347;3-(2-chlorophenyl)-5-methylisoxazol-4-carboxylic acid;3-(o-chlorophenyl)-5-methylisoxazole-4-carboxylic acid;F3351-0438;3-(2-Chlorophenyl) -5-methyl-Isoxazole-4-carboxylic acid;""Cloxacillin Sodium Imp. D (EP); Cloxacillin Imp. D (EP); Cloxacillin USP Related Compound D; Cloxacillin USP RC D; 3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic Acid"""	237.019271	2.5121800000000007	negative	enammol	pluskal_enammol_5003_A11_id
AVCWHEXQDFHGOB-UHFFFAOYSA-N	AVCWHEXQDFHGOB	Cc1cc2c(cc1)[nH]c(C(=O)O)c2Cl	Cc1cc2c(cc1)[nH]c(C(=O)O)c2Cl	3-chloro-5-methyl-1H-indole-2-carboxylic acid	3-chloro-5-methyl-1H-indole-2-carboxylic acid;1057404-44-0;SCHEMBL15185062;AKOS005135881;CS-0247661;EN300-37150;Z381042826	209.024356	2.29008	negative	enammol	pluskal_enammol_5003_A11_id
QBACMXLJZHEMHC-UHFFFAOYSA-N	QBACMXLJZHEMHC	Cc1nn(-c2cccc(C(=O)O)c2)cc1	Cc1nn(-c2cccc(C(=O)O)c2)cc1	3-(3-methyl-1H-pyrazol-1-yl)benzoic acid	3-(3-methyl-1H-pyrazol-1-yl)benzoic acid;100514-36-1;3-(3-METHYLPYRAZOL-1-YL)BENZOIC ACID;SCHEMBL4134448;AKOS000164297;3-(3-methyl-1H-pyrazol-1-yl)benzoicacid;CS-0251459;EN300-54812;Z316174664	202.074228	1.5794899999999998	both	enammol	pluskal_enammol_5003_A11_id
QIACATCUODRSLS-UHFFFAOYSA-N	QIACATCUODRSLS	Cc1c(C(=O)O)nco1	Cc1c(C(=O)O)nco1	103879-58-9	103879-58-9;5-methyl-1,3-oxazole-4-carboxylic Acid;5-methyloxazole-4-carboxylic acid;MFCD08056309;4-Oxazolecarboxylic acid, 5-methyl-;5-Methyl-oxazole-4-carboxylic acid;5-methyloxazole-4-carboxylic ac;SCHEMBL439721;DTXSID50463242;5-methyl-4-oxazolecarboxylic acid;QIACATCUODRSLS-UHFFFAOYSA-N;BBL100276;STL553841;AKOS001836446;DS-0303;PS-5718;SY015419;AM20070688;CS-0019983;FT-0647794;EN300-54040;W-204515;5-methyl-1,3-oxazole-4-carboxylic acid, AldrichCPR;F8889-3086;Z803803202	127.026943	0.5718000000000001	missing	enammol	pluskal_enammol_5003_A11_id
LHEFMWJEBKLQGN-UHFFFAOYSA-N	LHEFMWJEBKLQGN	O=C(O)c1ccc2c(=O)[nH]ccc2n1	O=C(O)c1ccc2c(=O)[nH]ccc2n1	5-oxo-5,6-dihydro-1,6-naphthyridine-2-carboxylic acid	5-oxo-5,6-dihydro-1,6-naphthyridine-2-carboxylic acid;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;SCHEMBL327653;LHEFMWJEBKLQGN-UHFFFAOYSA-N;EN300-262013;5-oxo-5,6-dihydro-1,6-naphthyridine-2-carboxylicacid;5-oxo-5,6-dihydro-[1,6]naphthyridine-2-carboxylic acid	190.037842	1.0380599999999998	positive	enammol	pluskal_enammol_5003_A11_id
LDZRHXKNIDKRBY-DTWKUNHWSA-N	LDZRHXKNIDKRBY	O=C(O)C1CC1c1cc(O)ccc1	O=C(O)[C@@H]1C[C@H]1c1cc(O)ccc1	731812-28-5	731812-28-5;(1R,2R)-2-(3-Hydroxyphenyl)cyclopropanecarboxylic acid;1909288-33-0;(1R,2R)-2-(3-hydroxyphenyl)cyclopropane-1-carboxylic acid;rel-(1R,2R)-2-(3-Hydroxyphenyl)cyclopropanecarboxylic acid;AT20426;EN300-253212;rac-(1R,2R)-2-(3-hydroxyphenyl)cyclopropane-1-carboxylic acid;TRANS-2-(3-HYDROXYPHENYL)CYCLOPROPANE-1-CARBOXYLIC ACID	178.062994	1.06318	negative	enammol	pluskal_enammol_5003_A11_id
XIERJPKZYNUSIU-UHFFFAOYSA-N	XIERJPKZYNUSIU	O=C(O)C1=C(c2ccccc2)SCCO1	O=C(O)C1=C(c2ccccc2)SCCO1	3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxylic acid	3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxylic acid;166270-89-9;5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxylic acid;STL213476;AKOS005136105;CS-0243461;EN300-263956;3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxylicacid;Z1213715251	222.035065	2.14849	positive	enammol	pluskal_enammol_5003_A11_id
NPLHXOPRCBNQFM-UHFFFAOYSA-N	NPLHXOPRCBNQFM	O=C(O)Cn1cnnc1	O=C(O)Cn1cnnc1	110822-97-4	110822-97-4;2-(4H-1,2,4-triazol-4-yl)acetic acid;4H-1,2,4-triazol-4-ylacetic acid;2-(1,2,4-triazol-4-yl)acetic acid;4H-1,2,4-triazol-4-ylacetic acid(SALTDATA: FREE);(4H-1,2,4-Triazol-4-yl)acetic acid;SCHEMBL2824968;DTXSID80512373;MFCD03093050;4h-1,2,4-triazol-4-yl acetic acid;AKOS011550616;AT12153;2-(4H-1,2,4-triazol-4-yl)aceticacid;BS-13116;CS-0132909;EN300-66263;F2167-0141;Z970090372	127.038176	-0.6373	both	enammol	pluskal_enammol_5003_A12_id
LHRKEPMAEXHVOS-UHFFFAOYSA-N	LHRKEPMAEXHVOS	Cc1cn(-c2ccccc2)nc1C(=O)O	Cc1cn(-c2ccccc2)nc1C(=O)O	4-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid	4-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid;241798-67-4;4-methyl-1-phenylpyrazole-3-carboxylic acid;SCHEMBL4302959;LHRKEPMAEXHVOS-UHFFFAOYSA-N;AKOS026727241;BS-47286;CS-0160877;E74485;EN300-141361;4-methyl-1-phenyl-1H-pyrazole-3-carboxylicacid;Z1508928819	202.074228	1.57949	positive	enammol	pluskal_enammol_5003_A12_id
GTLVEURABDVIGB-UHFFFAOYSA-N	GTLVEURABDVIGB	Cc1nn(CC(=O)O)c(C(F)F)c1	Cc1nn(CC(=O)O)c(C(F)F)c1	512809-86-8	512809-86-8;[5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]acetic acid;[5-(Difluoromethyl)-3-methyl-1H-pyrazol-1-yl]-acetic acid;2-[5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]acetic acid;2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetic acid;MFCD03074503;DTXSID101215354;STK292767;AKOS000307947;SB85730;BB 0221332;CS-0262705;EN300-83542;AK-968/41170354;5-(Difluoromethyl)-3-methyl-1H-pyrazole-1-acetic acid;[5-(Difluoromethyl)-3-methyl-1H-pyrazol-1-yl]-aceticacid	190.055384	1.1043	both	enammol	pluskal_enammol_5003_A12_id
WNCFBCKZRJDRKZ-UHFFFAOYSA-N	WNCFBCKZRJDRKZ	O=C(O)Cc1c[nH]c2c1c(Cl)ccc2	O=C(O)Cc1c[nH]c2c1c(Cl)ccc2	4-Chloroindole-3-acetic acid	4-Chloroindole-3-acetic acid;2519-61-1;2-(4-chloro-1H-indol-3-yl)acetic acid;1H-Indole-3-acetic acid, 4-chloro-;4-Cl-Iaa;4-chloro-1H-indole-3-acetic acid;4-Chloroindole-3-acetate;4-Chloro-IAA;MFCD00216155;RF78HU5XXV;4-chloroindolyl-3-acetic acid;CHEBI:20339;NSC-295294;(4-chloro-1H-indol-3-yl)acetic acid;4-chloroindoleacetic acid;4-Chloroindole-3-aceticacid;2-(4-Chloro-3-indolyl)acetic Acid;NSC295294;UNII-RF78HU5XXV;SCHEMBL154385;CHEMBL309993;DTXSID10179857;Indole-3-acetic acid, 4-chloro-;AKOS005207277;CS-W006267;FS-3042;NSC 295294;PD165928;SY030420;AM20040023;FT-0634339;2-(4-chloranyl-1H-indol-3-yl)ethanoic acid;C-4325;EN300-221682;A817695;Q4637117;Z1269128767	209.024356	1.96527	negative	enammol	pluskal_enammol_5003_A12_id
GNVISLUCVVHPCS-UHFFFAOYSA-N	GNVISLUCVVHPCS	O=C(O)c1nn(-c2cc(F)ccc2)cc1O	O=C(O)c1nn(-c2cc(F)ccc2)cc1O	1-(3-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid	1-(3-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid;1152511-49-3;1-(3-fluorophenyl)-4-hydroxypyrazole-3-carboxylic acid;CWB51149;AKOS009290763;CS-0238832;EN300-201079;Z381006282;1-(3-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylicacid	222.04407	0.7080699999999998	negative	enammol	pluskal_enammol_5003_A12_id
JJQHGFRLPJLOJC-UHFFFAOYSA-N	JJQHGFRLPJLOJC	O=C(O)Cn1ccc(C2CC2)n1	O=C(O)Cn1ccc(C2CC2)n1	957292-12-5	957292-12-5;2-(3-cyclopropyl-1H-pyrazol-1-yl)acetic acid;(3-cyclopropyl-1H-pyrazol-1-yl)acetic acid;2-(3-cyclopropylpyrazol-1-yl)acetic acid;MFCD04970943;(3-Cyclopropyl-pyrazol-1-yl)-acetic acid;SCHEMBL12984289;JJQHGFRLPJLOJC-UHFFFAOYSA-N;BBL100227;STK347020;AKOS000311152;AS-43171;CS-0264405;2-(3-cyclopropyl-1H-pyrazol-1-yl)aceticacid;EN300-92722;Z1198165067	166.074228	0.7903900000000001	both	enammol	pluskal_enammol_5003_A12_id
KZKFZQZGPQUAKR-UHFFFAOYSA-N	KZKFZQZGPQUAKR	O=C(O)CC1OCc2ccccc21	O=C(O)CC1OCc2ccccc21	2-(1,3-dihydro-2-benzofuran-1-yl)acetic acid	2-(1,3-dihydro-2-benzofuran-1-yl)acetic acid;170856-90-3;(1,3-Dihydro-2-benzofuran-1-yl)acetic acid;SCHEMBL7405122;DTXSID10608096;2-(1,3-dihydro-2-benzofuran-1-yl)aceticacid;EN300-269208	178.062994	1.62318	missing	enammol	pluskal_enammol_5003_A12_id
LJLOUFZTLYUARB-UHFFFAOYSA-N	LJLOUFZTLYUARB	Cn1cc(C(=O)O)c(=O)c2c1ccc(Cl)c2	Cn1cc(C(=O)O)c(=O)c2c1ccc(Cl)c2	6-chloro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	6-chloro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;23789-98-2;6-chloro-1-methyl-4-oxoquinoline-3-carboxylic acid;LJLOUFZTLYUARB-UHFFFAOYSA-N;BBL030983;STK653362;AKOS002337082;VS-10160;BB 0221585;CS-0247135;EN300-35777;Z361906374;6-chloro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylicacid;6-Chloro-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid;6-Chloro-1-methyl-4-oxo-1,4-dihydro-quinolin e-3-carboxylic acid;6-chloro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, AldrichCPR	237.019271	2.3068600000000004	positive	enammol	pluskal_enammol_5003_A12_id
MJTSOUSVHDKPCQ-UHFFFAOYSA-N	MJTSOUSVHDKPCQ	Cc1ccnn1-c1ccc(C(=O)O)cc1	Cc1ccnn1-c1ccc(C(=O)O)cc1	4-(5-methyl-1H-pyrazol-1-yl)benzoic acid	4-(5-methyl-1H-pyrazol-1-yl)benzoic acid;72899-94-6;4-(5-methylpyrazol-1-yl)benzoic Acid;MFCD07329966;AKOS009016125;4-(5-methyl-1H-pyrazol-1-yl)benzoicacid;CS-0234246;EN300-14005;F75369;Z96091967	202.074228	1.57949	positive	enammol	pluskal_enammol_5003_A13_id
QOJQFOYPWWTPCA-UHFFFAOYSA-N	QOJQFOYPWWTPCA	O=C(O)Cc1csc(-c2ccc(F)cc2)n1	O=C(O)Cc1csc(-c2ccc(F)cc2)n1	17969-24-3	17969-24-3;[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid;2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetic Acid;2-(2-(4-fluorophenyl)thiazol-4-yl)acetic acid;[2-(4-Fluorophenyl)thiazol-4-yl]acetic acid;MFCD06366744;2-(4-FLUOROPHENYL)-1,3-THIAZOL-4-YL]ACETIC ACID;4-thiazoleacetic acid, 2-(4-fluorophenyl)-;MLS001002655;SCHEMBL9555570;CHEMBL1405091;DTXSID60368956;HMS2733I23;BBL030501;STK727302;AKOS002669768;SMR000369245;VS-09851;CS-0308301;FT-0683856;EN300-11442;2-(2-(4-fluorophenyl)thiazol-4-yl)aceticacid;A881230;Z57046960	237.025978	2.14157	positive	enammol	pluskal_enammol_5003_A13_id
QHDJNTMMLRRWHA-UHFFFAOYSA-N	QHDJNTMMLRRWHA	O=C(O)C1CCCc2c1nc[nH]2	O=C(O)C1CCCc2c1nc[nH]2	4,5,6,7-Tetrahydro-1H-benzo[d]imidazole-7-carboxylic acid	4,5,6,7-Tetrahydro-1H-benzo[d]imidazole-7-carboxylic acid;361395-33-7;4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid;4,5,6,7-Tetrahydro-1H-benzo[d]imidazole-4-carboxylic acid;SCHEMBL6850929;CHEMBL1789814;DTXSID90634676;4,5,6,7-tetrahydro-1H-1,3-benzodiazole-4-carboxylic acid;AKOS016007072;AKOS017413574;AS-50159;CS-0101335;EN300-181939;O11121;1h-benzimidazole-4-carboxylic acid,4,5,6,7-tetrahydro-;Z1216829004	166.074228	0.80478	positive	enammol	pluskal_enammol_5003_A13_id
AUEJAOKPOPOGHM-UHFFFAOYSA-N	AUEJAOKPOPOGHM	O=C(O)Cn1nccn1	O=C(O)Cn1nccn1	2H-1,2,3-triazole-2-acetic acid	2H-1,2,3-triazole-2-acetic acid;4320-91-6;2H-1,2,3Triazole-2-acetic acid;2-(2H-1,2,3-triazol-2-yl)acetic acid;2H-1,2,3 TRIAZOLE-2-ACETIC ACID;2-(triazol-2-yl)acetic acid;2H-1,2,3-Triazole-2-aceticacid;MFCD03840810;SCHEMBL908783;1,2,3-triazole-2-acetic acid;DTXSID70634033;AUEJAOKPOPOGHM-UHFFFAOYSA-N;2H-1,2,3-triazole-2-ylacetic acid;AKOS006277576;AB16652;CS-W021699;GS-4009;(2H-1,2,3-Triazol-2-yl)acetic acid;SY107445;2H-1,2,3-TRIAZOL-2-YLACETIC ACID;FT-0688362;EN300-100916;Z1198163410	127.038176	-0.6373000000000002	missing	enammol	pluskal_enammol_5003_A13_id
NXNQXQFRCVUXIN-UHFFFAOYSA-N	NXNQXQFRCVUXIN	CC1Cc2c(ccc(C(=O)O)c2)O1	CC1Cc2c(ccc(C(=O)O)c2)O1	103204-80-4	103204-80-4;2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;2-Methyl-2,3-dihydro-benzofuran-5-carboxylic acid;2-Methyl-2,3-dihydrobenzofuran-5-carboxylic acid;5-carboxy-2-methylcoumaran;MLS000073306;BAS 03841123;ChemDiv2_003463;Oprea1_358841;Oprea1_600844;SCHEMBL8690783;CHEMBL1478537;DTXSID50349436;NXNQXQFRCVUXIN-UHFFFAOYSA-N;HMS1378N09;HMS2186L12;BBL025591;MFCD03110444;STK023836;AKOS000111879;AKOS017258786;SMR000012622;VS-08024;CS-0216877;FT-0677102;EN300-63992;2-Methyl-2,3-dihydrobenzofuran-5-carboxylicacid;AO-080/43404983;Z57952782;2-methyl-2,3-dihydro-benzofuran-5-carboxylic acid, AldrichCPR	178.062994	1.13637	missing	enammol	pluskal_enammol_5003_A13_id
YSPAAPIWKXQRPT-UHFFFAOYSA-N	YSPAAPIWKXQRPT	O=C(O)Cn1cnc2c(cc(F)cc2)c1=O	O=C(O)Cn1cnc2c(cc(F)cc2)c1=O	2-(6-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid	2-(6-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid;1000933-33-4;2-(6-fluoro-4-oxoquinazolin-3-yl)acetic acid;(6-fluoro-4-oxoquinazolin-3(4H)-yl)acetic acid;6-Fluoro-4-oxo-3-quinazolineacetic Acid;MFCD09971501;AKOS008109243;CS-0246004;EN300-31499;Z326539190;2-(6-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl)aceticacid	222.04407	1.0916700000000004	both	enammol	pluskal_enammol_5003_A13_id
ZHCDOVBRCTYUSV-UHFFFAOYSA-N	ZHCDOVBRCTYUSV	Cc1cc(C(F)F)nn1CC(=O)O	Cc1cc(C(F)F)nn1CC(=O)O	957487-29-5	957487-29-5;[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid;[3-(Difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-acetic acid;2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid;MFCD03419677;2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-(3-(Difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid;(3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid;SCHEMBL21462698;2-[3-(Difluoromethyl)-5-methyl-pyrazol-1-yl]acetic acid;ZHCDOVBRCTYUSV-UHFFFAOYSA-N;BBL016055;STK313216;AKOS000308114;SB85606;VS-05113;BB 0256684;CS-0262725;EN300-83590;Z1198162445;[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]aceticacid;2-(3-(Difluoromethyl)-5-methyl-1H-pyrazol-1-yl)aceticacid	190.055384	1.1042999999999998	both	enammol	pluskal_enammol_5003_A13_id
KKJVTNQWFSAWSK-UHFFFAOYSA-N	KKJVTNQWFSAWSK	O=C(O)Cc1c[nH]c2c1ccc(Cl)c2	O=C(O)Cc1c[nH]c2c1ccc(Cl)c2	2-(6-chloro-1H-indol-3-yl)acetic acid	2-(6-chloro-1H-indol-3-yl)acetic acid;1912-44-3;6-Chloroindole-3-acetic acid;(6-Chloro-1H-indol-3-yl)-acetic acid;1H-Indole-3-aceticacid,6-chloro-(9CI);MFCD09751729;1H-Indole-3-acetic acid, 6-chloro-;NSC295295;CHEMBL85570;SCHEMBL840736;DTXSID90315534;6-Chloro-1H-indole-3-aceticacid;KKJVTNQWFSAWSK-UHFFFAOYSA-N;1h-indole-3-acetic acid,6-chloro-;AKOS011344348;CS-W021419;FD13085;FS-3662;NSC 295295;NSC-295295;SB34714;1H-INDOLE-3-ACETICACID,6-CHLORO;2-(6-chloro-1H-indol-3-yl)aceticacid;SY058611;FT-0696759;EN300-60377;A880381;Z940713564	209.024356	1.96527	negative	enammol	pluskal_enammol_5003_A13_id
ZEIRLSDFVXNFGG-UHFFFAOYSA-N	ZEIRLSDFVXNFGG	O=C(O)Cc1c[nH]c2c1cc(Cl)cc2	O=C(O)Cc1c[nH]c2c1cc(Cl)cc2	5-Chloroindole-3-acetic acid	5-Chloroindole-3-acetic acid;1912-45-4;2-(5-chloro-1H-indol-3-yl)acetic acid;5-Cl-Iaa;(5-chloro-1H-indol-3-yl)acetic acid;MFCD00130159;1H-Indole-3-acetic acid, 5-chloro-;CHEBI:37842;5-Chloroindole-3-acetate;5-Chloro-IAA;CHEMBL310297;SCHEMBL1615011;DTXSID10172641;Indole-3-acetic acid, 5-chloro-;BBL102485;STL556288;AKOS005259073;MS-20451;SY058610;(R)-(+)-2,3-EPOXYPROPYLHEXYLETHER;CS-0140470;FT-0650595;EN300-82968;C-4340;F16740;Q24063568;Z1162450206	209.024356	1.96527	negative	enammol	pluskal_enammol_5003_A14_id
GZVHQYZRBCSHAI-UHFFFAOYSA-N	GZVHQYZRBCSHAI	O=C1CC(C(=O)O)CN1	O=C1CC(C(=O)O)CN1	5-oxopyrrolidine-3-carboxylic acid	5-oxopyrrolidine-3-carboxylic acid;7268-43-1;5-Oxo-pyrrolidine-3-carboxylic acid;3-Pyrrolidinecarboxylic acid, 5-oxo-;MFCD05864580;MFCD13194688;MFCD13194689;4-carboxy-2-pyrrolidinone;SCHEMBL437804;5-oxopyrrolidine-3-carboxylicacid;5-Oxo-3-pyrrolidinecarboxylic acid;5-0xopyrrolidine-3-carboxylic acid;AKOS000140611;AKOS016042673;FS-5213;SB11645;SB17669;SB17670;NCGC00338437-01;SY041979;SY042553;SY343985;BB 0216427;CS-0050412;FT-0678425;FT-0774442;EN300-59487;5-Oxo-3-pyrrolidinecarboxylic acid, AldrichCPR;P10333;AB01200492-03;A866222;F2147-0194;Z239137534	129.042593	-0.7929000000000002	negative	enammol	pluskal_enammol_5003_A14_id
PKXUQTSIMIWFRQ-UHFFFAOYSA-N	PKXUQTSIMIWFRQ	O=C(O)Cn1cc(C2CC2)cn1	O=C(O)Cn1cc(C2CC2)cn1	2-(4-Cyclopropyl-1H-pyrazol-1-yl)acetic acid	2-(4-Cyclopropyl-1H-pyrazol-1-yl)acetic acid;1402411-46-4;2-(4-cyclopropylpyrazol-1-yl)acetic acid;MFCD24503621;SCHEMBL12984723;PKXUQTSIMIWFRQ-UHFFFAOYSA-N;CGC41146;AKOS024161397;AS-43170;SY212700;(4-Cyclopropyl-pyrazol-1-yl)-acetic acid;(4-Cyclopropyl-1H-pyrazol-1-yl)acetic acid;2-(4-Cyclopropyl-1H-pyrazol-1-yl)aceticacid;EN300-300465;Z1509055240	166.074228	0.7903900000000001	positive	enammol	pluskal_enammol_5003_A14_id
LTVQXCJIJREDGA-UHFFFAOYSA-N	LTVQXCJIJREDGA	CC(C(=O)O)c1cc2ccccc2o1	CC(C(=O)O)c1cc2ccccc2o1	2-(1-benzofuran-2-yl)propanoic acid	2-(1-benzofuran-2-yl)propanoic acid;1249571-02-5;SCHEMBL14471296;2-(1-benzofuran-2-yl)propanoicacid;AKOS010488833;CS-0265641;EN300-99769;Z792377214	190.062994	2.13777	missing	enammol	pluskal_enammol_5003_A14_id
BBZMHDNOSCPOHD-IMTBSYHQSA-N	BBZMHDNOSCPOHD	CC1c2ccccc2OC1C(=O)O	C[C@H]1c2ccccc2O[C@H]1C(=O)O	(2R,3S)-3-Methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid	(2R,3S)-3-Methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid;2460739-79-9;EN300-26981340;Z4517782541;rac-(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid;2752192-48-4	178.062994	1.11858	negative	enammol	pluskal_enammol_5003_A14_id
HLKRXKOGJJRTKX-UHFFFAOYSA-N	HLKRXKOGJJRTKX	O=C(O)CCN1C(=O)CSc2ccccc21	O=C(O)CCN1C(=O)CSc2ccccc21	37012-79-6	37012-79-6;3-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)propanoic acid;3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid;3-(3-Oxo-2H-benzo[b][1,4]thiazin-4(3H)-yl)propanoic acid;3-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)propanoic acid;SCHEMBL7269755;DTXSID20407138;HMS1746K21;AKOS022326591;CS-0234031;EN300-13808;AB00734542-01;SR-01000071141;SR-01000071141-1;Z94598708;3-(3-Oxo-2H-benzo[b][1,4]thiazin-4(3H)-yl)propanoicacid;3-(3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL)PROPANOICACID	237.045964	1.1113799999999998	both	enammol	pluskal_enammol_5003_A14_id
USYIIHFJNNAEMI-UHFFFAOYSA-N	USYIIHFJNNAEMI	CN(CC(=O)O)c1nc2ccccc2s1	CN(CC(=O)O)c1nc2ccccc2s1	104344-92-5	104344-92-5;2-[(1,3-benzothiazol-2-yl)(methyl)amino]acetic acid;2-[1,3-benzothiazol-2-yl(methyl)amino]acetic acid;Glycine, N-2-benzothiazolyl-N-methyl- (9CI);N-1,3-benzothiazol-2-yl-N-methylglycine;2-[(1,3-Benzothiazol-2-yl)-(methyl)amino]acetic acid;AKOS000138714;EN300-44249;2-(Benzo[d]thiazol-2-yl(methyl)amino)aceticacid;2-(Benzo[d]thiazol-2-yl(methyl)amino)acetic acid;F2145-0720;Z275027140	222.046299	1.0080699999999998	both	enammol	pluskal_enammol_5003_A14_id
XSSINBQIDAICII-UHFFFAOYSA-N	XSSINBQIDAICII	Cc1nn(-c2ccccc2)cc1C(=O)O	Cc1nn(-c2ccccc2)cc1C(=O)O	3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid	3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid;77169-11-0;3-methyl-1-phenylpyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylicacid, 3-methyl-1-phenyl-;SCHEMBL4298023;DTXSID60411719;XSSINBQIDAICII-UHFFFAOYSA-N;MFCD01415214;AKOS009112430;BS-14028;1-Phenyl-3-methylpyrazole-4-carboxylic acid;CS-0058334;EN300-65276;D87007;F2169-0609;Z228581550;3-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid, AldrichCPR	202.074228	1.5794899999999998	positive	enammol	pluskal_enammol_5003_A14_id
OUXDBYYTCZPJLG-UHFFFAOYSA-N	OUXDBYYTCZPJLG	O=C(O)Cn1ccc2ccc(Cl)cc21	O=C(O)Cn1ccc2ccc(Cl)cc21	(6-chloro-1H-indol-1-yl)acetic acid	(6-chloro-1H-indol-1-yl)acetic acid;943654-33-9;2-(6-chloro-1H-indol-1-yl)acetic acid;2-(6-chloroindol-1-yl)acetic acid;MFCD11212282;(6-chloroindol-1-yl)acetic acid;(6-CHLORO-INDOL-1-YL)-ACETIC ACID;6-Chloro-indole-1-acetic acid;SCHEMBL1576364;OUXDBYYTCZPJLG-UHFFFAOYSA-N;(6-chloro-indol-1-yl)acetic acid;BBL031888;STK638535;(6-chloro-1H-indol-1-yl)aceticacid;AKOS004938833;VS-10823;CS-0251043;FT-0711391;EN300-53286;F20131;Z385445930	209.024356	1.95088	negative	enammol	pluskal_enammol_5003_A15_id
LALSYIKKTXUSLG-UHFFFAOYSA-N	LALSYIKKTXUSLG	O=C(O)Cc1cc2c(cc1)OCC2	O=C(O)Cc1cc2c(cc1)OCC2	69999-16-2	69999-16-2;2,3-dihydro-5-benzofuranacetic acid;2,3-dihydrobenzofuran-5-acetic acid;2-(2,3-dihydrobenzofuran-5-yl)acetic Acid;2,3-Dihydrobenzofuranyl-5-acetic acid;2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;2,3-dihydro-1-benzofuran-5-ylacetic acid;(2,3-dihydrobenzofuran-5-yl)acetic acid;Darifenacin Carboxylic Acid Impurity;MFCD01941301;LJC7B2CBF2;5-Benzofuranacetic acid, 2,3-dihydro-;2,3-Dihydro-5-benzofuranaceticAcid-d2;5-Coumaranacetic Acid;2,3-Dihydrobenzofuranyl-5-aceticacid;2,3-dihydrobenzo[b]furan-5-acetic acid;UNII-LJC7B2CBF2;SCHEMBL1403662;2,3-Dihydrobenzofuranacetic acid;DTXSID00372077;LALSYIKKTXUSLG-UHFFFAOYSA-N;AMY17835;BCP11385;CS-M0929;AC-341;BBL029530;STL373068;2,3-dihydrobenzofuran-5-ylacetic acid;AKOS000117915;2,3-dihydo-5-benzofuranyl acetic acid;2,3-Dihydrobenzo[b]furan-5acetic acid;FS-1726;2,3-dihydro-5-benzofuranyl acetic acid;(2,3-dihydro-5-benzofuranyl)acetic acid;PD065504;SY018203;(2,3-dihydrobenzofuran-5-yl) acetic acid;(2,3-dihydro-benzofuran-5-yl)-acetic acid;D4270;FT-0655495;(2,3-Dihydro-1-benzofuran-5-yl)acetic acid;EN300-26110;F10315;2,3-dihydro-5-benzofuranacetic acid, AldrichCPR;Q-100782;Z220565334	178.062994	0.6767700000000001	missing	enammol	pluskal_enammol_5003_A15_id
JAUNWUAOFPNAKK-UHFFFAOYSA-N	JAUNWUAOFPNAKK	Cc1cc(C(=O)O)nn1-c1ccccc1	Cc1cc(C(=O)O)nn1-c1ccccc1	5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid	5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid;10199-57-2;5-methyl-1-phenylpyrazole-3-carboxylic acid;MFCD00124910;1H-Pyrazole-3-carboxylic acid, 5-methyl-1-phenyl-;Maybridge4_002938;SCHEMBL1259296;CHEMBL3960344;DTXSID80351360;JAUNWUAOFPNAKK-UHFFFAOYSA-N;HMS1529F12;CCG-1656;BBL012427;STK392496;AKOS000272888;AM80889;FS-2105;NCGC00176390-01;SY104018;BB 0219153;CS-0076601;FT-0678163;EN300-41466;F30039;5-METHYL-1-PHENYLPYRAZOLE-3-CARBOXYLICACID;A896980;SR-01000638324-1;BRD-K08658685-001-01-2;F2164-0026;Z285224844	202.074228	1.5794899999999998	positive	enammol	pluskal_enammol_5003_A15_id
MDIXYPIHNOMJKO-UHFFFAOYSA-N	MDIXYPIHNOMJKO	Cn1ncc(C2CC2)c1C(=O)O	Cn1ncc(C2CC2)c1C(=O)O	4-cyclopropyl-1-methyl-1H-pyrazole-5-carboxylic acid	4-cyclopropyl-1-methyl-1H-pyrazole-5-carboxylic acid;1369139-06-9;4-cyclopropyl-2-methylpyrazole-3-carboxylic acid;AKOS022667840;EN300-300468;4-cyclopropyl-1-methyl-1H-pyrazole-5-carboxylicacid;Z1416175860	166.074228	0.88628	both	enammol	pluskal_enammol_5003_A15_id
NQAIVVRCFAMKLM-UHFFFAOYSA-N	NQAIVVRCFAMKLM	CN(C)C1(C(=O)O)CC1	CN(C)C1(C(=O)O)CC1	1-(dimethylamino)cyclopropanecarboxylic acid	1-(dimethylamino)cyclopropanecarboxylic acid;119111-65-8;1-(dimethylamino)cyclopropane-1-carboxylic acid;Cyclopropanecarboxylic acid, 1-(dimethylamino)-;1-(Dimethylamino)cyclopropanecarboxylicacid;NSC677916;1-(N,N-dimethylamino)cyclopropanecarboxylic acid;SCHEMBL643056;CHEMBL2009688;1-(Dimethylamino)cyclopropanecarboxylic acid hydrochloride;NQAIVVRCFAMKLM-UHFFFAOYSA-N;MFCD13188523;AKOS006379404;CS-W021255;DS-14453;NCI60_027831;1-(dimethylamino)cyclopropane-carboxylic acid;EN300-248786;I10738;Z1205494515	129.078979	0.1651999999999995	positive	enammol	pluskal_enammol_5003_A15_id
RSCSQNQHINMHDE-UHFFFAOYSA-N	RSCSQNQHINMHDE	O=C(O)CCc1cc2ccccc2o1	O=C(O)CCc1cc2ccccc2o1	3-(1-benzofuran-2-yl)propanoic acid	3-(1-benzofuran-2-yl)propanoic acid;21683-86-3;3-(Benzofuran-2-yl)propanoic acid;SCHEMBL7248298;CHEMBL4218907;3-(Benzofuran-2-yl)propanoicacid;WAA68386;MFCD07690609;AKOS000119196;AS-62325;3-(1-BENZOFURAN-2-YL)PROPANOICACID;EN300-15389;W15989;A911404;J-803025;F8880-0178;Z137628830	190.062994	1.96687	missing	enammol	pluskal_enammol_5003_A15_id
JVHLLKSGJDLKIZ-UHFFFAOYSA-N	JVHLLKSGJDLKIZ	Cc1cc(F)c(N2CC(C(=O)O)CC2=O)cc1	Cc1cc(F)c(N2CC(C(=O)O)CC2=O)cc1	1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;923171-94-2;MFCD08445157;AKOS009113510;EN300-35962;Z228589352;1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylicacid	237.080121	1.1363	both	enammol	pluskal_enammol_5003_A15_id
SXCCBRAAIUVZCQ-UHFFFAOYSA-N	SXCCBRAAIUVZCQ	CCC(C(=O)O)n1ccc(C(F)(F)F)n1	CCC(C(=O)O)n1ccc(C(F)(F)F)n1	2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid	2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid;1006473-54-6;2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;MFCD04970063;SCHEMBL14487840;BBL039997;STK349696;AKOS000310681;CS-0264428;EN300-92775;2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoicacid	222.061612	1.88289	negative	enammol	pluskal_enammol_5003_A15_id
GLSXYRHOWPAOFB-UHFFFAOYSA-N	GLSXYRHOWPAOFB	O=C(O)Cc1c(-c2ccccc2)[nH]nc1	O=C(O)Cc1c(-c2ccccc2)[nH]nc1	3-(Phenyl)-1H-pyrazole-4-acetic acid	3-(Phenyl)-1H-pyrazole-4-acetic acid;2-(3-phenyl-1H-pyrazol-4-yl)acetic acid;2-(5-phenyl-1H-pyrazol-4-yl)acetic acid;127847-42-1;SCHEMBL5381933;AKOS022538345;(3-phenyl-1H-pyrazol-4-yl)acetic acid;2-(3-phenyl-1H-pyrazol-4-yl)-acetic acid;EN300-299868;F2198-5266	202.074228	1.26907	positive	enammol	pluskal_enammol_5003_A16_id
YPBZAIDTVYRGIL-UHFFFAOYSA-N	YPBZAIDTVYRGIL	O=C(O)C1CCCn2ccnc12	O=C(O)C1CCCn2ccnc12	1235440-64-8	1235440-64-8;5H,6H,7H,8H-imidazo[1,2-a]pyridine-8-carboxylic acid;5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxylic acid;AKOS022713322;CS-0102331;FT-0754871;EN300-86488;Z991556972;5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxylicacid	166.074228	0.7903899999999999	positive	enammol	pluskal_enammol_5003_A16_id
CIPPUTFULIROLY-UHFFFAOYSA-N	CIPPUTFULIROLY	CC(C)n1ncc(C(=O)O)c1C(F)(F)F	CC(C)n1ncc(C(=O)O)c1C(F)(F)F	1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1235440-61-5;1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;SCHEMBL15187948;CIPPUTFULIROLY-UHFFFAOYSA-N;AKOS010516814;EN300-62062;Z802539830;1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	222.061612	2.07158	negative	enammol	pluskal_enammol_5003_A16_id
UNXKQAXYFBWEOC-UHFFFAOYSA-N	UNXKQAXYFBWEOC	Cc1c2CC(C(=O)O)Oc2ccc1	Cc1c2CC(C(=O)O)Oc2ccc1	4-Methyl-2,3-dihydrobenzofuran-2-carboxylic acid	4-Methyl-2,3-dihydrobenzofuran-2-carboxylic acid;31468-94-7;4-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid;AKOS024261491;CS-0450903;EN300-243839;4-Methyl-2,3-dihydrobenzofuran-2-carboxylicacid;Z1262544184	178.062994	0.8112900000000001	negative	enammol	pluskal_enammol_5003_A16_id
UTSIKWMYNNYFSX-UHFFFAOYSA-N	UTSIKWMYNNYFSX	Cc1c(F)ccc(N2CC(C(=O)O)CC2=O)c1	Cc1c(F)ccc(N2CC(C(=O)O)CC2=O)c1	1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;63675-02-5;AKOS012105731;EN300-128676;Z1021296414;1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylicacid;1-(4-fluoro-3-methylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid	237.080121	1.1363	both	enammol	pluskal_enammol_5003_A16_id
PSJMNAIMOCVKGC-UHFFFAOYSA-N	PSJMNAIMOCVKGC	CCc1c(C(=O)O)oc2ccccc12	CCc1c(C(=O)O)oc2ccccc12	26690-96-0	26690-96-0;3-Ethyl-1-benzofuran-2-carboxylic acid;2-Benzofurancarboxylic acid, 3-ethyl-;SCHEMBL2773751;DTXSID90510769;BBA69096;AKOS009265269;3-Ethyl-1-benzofuran-2-carboxylicacid;CS-0240276;EN300-227471;Z361882026	190.062994	2.1555600000000004	negative	enammol	pluskal_enammol_5003_A16_id
PBZBMHSUDXPYCP-UHFFFAOYSA-N	PBZBMHSUDXPYCP	O=C(O)C1CC(c2ccc(F)cc2)=NO1	O=C(O)C1CC(c2ccc(F)cc2)=NO1	522615-28-7	522615-28-7;3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid;3-(4-fluorophenyl)-4,5-dihydroisoxazole-5-carboxylic acid;3-(4-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid;MLS000067264;MFCD06011106;SMR000124761;5-Isoxazolecarboxylic acid, 3-(4-fluorophenyl)-4,5-dihydro-;TimTec1_008157;CHEMBL1386120;SCHEMBL10388882;BDBM80137;cid_2981857;PBZBMHSUDXPYCP-UHFFFAOYSA-N;HMS1557C17;HMS2502P19;BBL039448;STK341639;AKOS000303338;AKOS016345044;LS-03379;EN300-92882;VU0166136-4;MLS-0103611.0001;MLS-0103611.0002;MLS-0103611.0003;A913230;3-(4-fluorophenyl)-2-isoxazoline-5-carboxylic acid;F8889-3654;Z369742184;3-(4-fluorophenyl)-4,5-dihydroisoxazole-5-carboxylicacid;3-(4-FLUOROPHENYL)-4,5-DIHYDRO-5-ISOXAZOLECARBOXYLIC ACID	209.048821	1.3485900000000002	negative	enammol	pluskal_enammol_5003_A16_id
WCXNFMBCBLMCDP-UHFFFAOYSA-N	WCXNFMBCBLMCDP	O=C(O)c1c(F)cn[nH]1	O=C(O)c1c(F)cn[nH]1	4-fluoro-1H-pyrazole-3-carboxylic acid	4-fluoro-1H-pyrazole-3-carboxylic acid;881668-91-3;4-fluoropyrazole-3-carboxylic acid;4-fluoro-1H-pyrazole-5-carboxylic acid;MFCD19229949;4-Fluoro-2H-pyrazole-3-carboxylic acid;SCHEMBL3979218;WCXNFMBCBLMCDP-UHFFFAOYSA-N;AKOS006376365;4-fluoro-1H-pyrazole-3-carboxylicacid;PS-20638;SY197291;CS-0254908;EN300-98143;C91234;Z1205496349	130.017856	0.1922899999999999	negative	enammol	pluskal_enammol_5003_A16_id
JORYJBDPEUADQO-XVKPBYJWSA-N	JORYJBDPEUADQO	CN1C(=O)CCC(C(=O)O)C1c1ccnn1C	CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C	1909287-64-4	1909287-64-4;AKOS034811414;EN300-269244;Z2311351500;(2S,3S)-1-Methyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid;(2S,3S)-1-Methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid;rac-(2R,3R)-1-methyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid;1807939-93-0	237.111341	0.3594899999999998	both	enammol	pluskal_enammol_5003_A17_id
TXCSUIQCEFRHID-UHFFFAOYSA-N	TXCSUIQCEFRHID	O=C(O)C1CC(c2cc(F)ccc2)=NO1	O=C(O)C1CC(c2cc(F)ccc2)=NO1	958891-05-9	958891-05-9;3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid;3-(3-fluorophenyl)-4,5-dihydroisoxazole-5-carboxylic acid;SCHEMBL10388933;DTXSID601195127;MFCD10686933;AKOS009278605;EN300-36669;Z367679462;3-(3-Fluorophenyl)-4,5-dihydro-5-isoxazolecarboxylic acid;3-(3-fluorophenyl)-4,5-dihydroisoxazole-5-carboxylicacid	209.048821	1.3485900000000002	negative	enammol	pluskal_enammol_5003_A17_id
TUGDACOXNMKOOC-UHFFFAOYSA-N	TUGDACOXNMKOOC	CCc1c(C(=O)O)c2ccccc2o1	CCc1c(C(=O)O)c2ccccc2o1	2-ethyl-1-benzofuran-3-carboxylic acid	2-ethyl-1-benzofuran-3-carboxylic acid;52489-34-6;SCHEMBL4670184;CCA48934;MFCD17257563;2-ethyl-1-benzofuran-3-carboxylicacid;AKOS009158110;AS-44014;EN300-118652;Z1065630270	190.062994	2.1555600000000004	missing	enammol	pluskal_enammol_5003_A17_id
KCVWZQCSHAEPIG-UHFFFAOYSA-N	KCVWZQCSHAEPIG	O=C(O)c1cccn1Cc1ccncc1	O=C(O)c1cccn1Cc1ccncc1	1-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxylic acid	1-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxylic acid;896049-21-1;1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid;SCHEMBL24434943;AKOS009517639;BS-47329;EN300-64206;F74047;1-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxylicacid;1-[(pyridin-4-yl)methyl]-1H-pyrrole-2-carboxylic acid;Z425487796	202.074228	1.52018	positive	enammol	pluskal_enammol_5003_A17_id
YMEXGEAJNZRQEH-UHFFFAOYSA-N	YMEXGEAJNZRQEH	NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)O	NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)O	6-Fluoro-DL-tryptophan	6-Fluoro-DL-tryptophan;7730-20-3;6-fluorotryptophan;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;DL-Tryptophan, 6-fluoro-;Tryptophan, 6-fluoro-, DL-;DL-6-Fluorotryptophane;343-92-0;6-Fluorotryptophan, DL-;(+-)-6-Fluorotryptophan;NSC 9364;6-fluoro-D,L-tryptophan;EINECS 231-788-6;H-6-F-Trp-OH;BRN 0482552;UNII-3I7LZ8M32B;3I7LZ8M32B;NSC-9364;dl-6-Fluorotryptophan;ST072163;D0U9QD;H-6-Fluoro-DL-Trp-OH;2-amino-3-(6-fluoroindol-3-yl)propanoic acid;SCHEMBL248870;CHEMBL472222;GTPL5126;SCHEMBL18029199;DTXSID00874167;NSC9364;CHEBI:182183;(+/-)-6-FLUOROTRYPTOPHAN;6-Fluoro-DL-tryptophan, crystalline;MFCD00005653;AKOS015916432;CCG-235467;HY-W092533;PS-6938;LS-158140;CS-0139672;F7626;FT-0621130;EN300-99675;A50537;DL-2-Amino-3-(6-fluoroindolyl)propionic acid;F-6880;A839027;SR-01000003311;(S)-2-AMINO-3-(6-FLUORO-1H-indoL-3-YL)-;2-amino-3-(6-luoro-1H-indol-3-yl)propanoic acid;SR-01000003311-1;Q27074011;Z1332305266;(S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)-PROPIONICACID	222.080456	0.7782699999999998	both	enammol	pluskal_enammol_5003_A17_id
RBJBRZSEKONGLS-UHFFFAOYSA-N	RBJBRZSEKONGLS	O=C(O)C1(Oc2ccccc2)CC1	O=C(O)C1(Oc2ccccc2)CC1	1-phenoxycyclopropane-1-carboxylic acid	1-phenoxycyclopropane-1-carboxylic acid;90843-58-6;1-phenoxycyclopropane-1-carboxylicacid;AKOS023673658;CS-0242863;EN300-256298;Z1262536690	178.062994	1.22019	missing	enammol	pluskal_enammol_5003_A17_id
PMMYEEVYMWASQN-DMTCNVIQSA-N	PMMYEEVYMWASQN	O=C(O)C1CC(O)CN1	O=C(O)[C@@H]1C[C@@H](O)CN1	L-Hydroxyproline	"L-Hydroxyproline;trans-4-Hydroxy-L-proline;51-35-4;hydroxyproline;(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid;trans-4-Hydroxyproline;L-4-hydroxyproline;H-Hyp-OH;Hypro;hydroxy-L-proline;4-Hydroxy-L-proline;4-hydroxyproline;trans-L-Hydroxyproline;L-Proline, 4-hydroxy-, (4R)-;trans-Hydroxyproline;(4R)-4-hydroxy-L-proline;Hydroxyproline (VAN);4-Hydroxy-2-pyrrolidinecarboxylic acid;L-Proline, 4-hydroxy-, trans-;Ls-Hydroxyproline;Proline, 4-hydroxy-, L-;delta-Hydroxyproline;4-L-Hydroxyproline;Proline, 4-hydroxy- (VAN);L-Proline, 4-hydroxy-;Proline, 4-hydroxy-;RMB44WO89X;(2S,4R)-4-hydroxyproline;CHEMBL352418;CHEBI:18095;(2S,4R)-trans-4-hydroxyproline;NSC-46704;(2S,4R)-(-)-4-Hydroxy-2-Pyrrolidinecarboxylic Acid;618-28-0;Hyp;(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid;(2S,4R)-rel-4-Hydroxypyrrolidine-2-carboxylic acid;MFCD00064320;L-Proline, 4-hydroxy-, trans- (9CI);SMR000857104;trans-4-hydroxy-proline;6912-67-0;UNII-RMB44WO89X;hydroxiproline;trans-L-4-hydroxyproline;hydroxy-proline;L-Hydroxyprolin;""L-Hydroxyproline;"";h-l-hyp-oh;H-trans-Hyp-OH;hydroxyproline, l-;Hydroxyproline,(l);EINECS 200-091-9;L-Proline, trans-;NSC 46704;(4r)-hydroxyproline;LUMISTOR;4(R)-hydroxyproline;.delta.-Hydroxyproline;L-Hydroxyproline,(S);L-4-transhydroxyproline;L-threo-4-hydroxyproline;trans-4-hydroxyL-proline;trans-4-D-Hydroxyproline;Trans4-hydroxy-L-proline;bmse000123;bmse000966;L-trans-4-hydroxy-proline;trans-4-hydroxy(L)proline;HYDROXYPROLINE [MI];trans-4-hydroxyl-l-proline;SCHEMBL21185;HYDROXYPROLINE [INCI];MLS001332463;MLS001332464;trans-4-hydroxy-(L)-proline;(2S, 4R)-4-hydroxyproline;GTPL4704;(2s,4r)-4-hydroxy-l-proline;HYDROXYPROLINE [WHO-DD];(2S, 4R)-4-hydroxy-proline;DTXSID10883225;ACT08225;NSC46704;BDBM50357233;s5820;trans-4-Hydroxy-L-proline, >=99%;AKOS007930607;AC-2249;AM81829;CS-W008928;DB08847;PS-5807;(2S,4R)-2-carboxy-4-hydroxypyrrolidine;BP-10638;HY-40135;NCI60_004102;""L-Hydroxyproline;trans-4-Hydroxy-L-Proline"";EN300-53732;C01157;H-7290;M03214;P16433;trans-4-Hydroxy-L-proline, analytical standard;(2S, 4R)-4-hydroxy-2-pyrrolidinecarboxylic acid;(2S,4R)-4-hydroxy-pyrrolidine-2-carboxylic acid;4-(R)-hydroxy-pyrrolidine-2-(S)-carboxylic acid;A905519;(2S, 4R)-4-hydroxy-2-pyrrolidine-carboxylic acid;J-525022;Q27089020;trans-4-Hydroxy-L-proline, BioXtra, >=99.0% (NT);F8889-8652;Z802856442;F05487BD-FA1D-4C80-83AD-3A91E2078031;trans-4-Hydroxy-L-proline, microbial, cell culture tested;trans-4-Hydroxy-L-proline, Vetec(TM) reagent grade, 99%;trans-4-Hydroxy-L-proline, BioReagent, suitable for cell culture, >=98.5%;""Hydroxyproline, Pharmaceutical Secondary Standard; Certified Reference Material"""	131.058243	-1.2062	missing	enammol	pluskal_enammol_5003_A17_id
ZVXUKCIXTVRSFO-UHFFFAOYSA-N	ZVXUKCIXTVRSFO	Cn1ncc(C(=O)O)c1C1CC1	Cn1ncc(C(=O)O)c1C1CC1	5-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylic acid	5-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylic acid;1092394-30-3;5-cyclopropyl-1-methylpyrazole-4-carboxylic acid;MFCD11118807;5-Cyclopropyl-1-methyl-pyrazole-4-carboxylic acid;SCHEMBL3678140;ZVXUKCIXTVRSFO-UHFFFAOYSA-N;STL414742;AKOS005168968;CS-0252423;EN300-60233;5-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylicacid;Z359317788	166.074228	0.88628	positive	enammol	pluskal_enammol_5003_A17_id
YEXWKCLXINFBDI-UHFFFAOYSA-N	YEXWKCLXINFBDI	Cn1nc(CC(=O)O)c2ccccc21	Cn1nc(CC(=O)O)c2ccccc21	2-(1-methyl-1H-indazol-3-yl)acetic acid	2-(1-methyl-1H-indazol-3-yl)acetic acid;1083274-02-5;2-(1-methylindazol-3-yl)acetic acid;SCHEMBL8415002;AKOS015171584;EN300-199330;Z1268483039	190.074228	0.7172699999999999	positive	enammol	pluskal_enammol_5003_A18_id
MNQFLROEKPFCCV-UHFFFAOYSA-N	MNQFLROEKPFCCV	O=C(O)C1(O)CCOC1	O=C(O)C1(O)CCOC1	3-hydroxyoxolane-3-carboxylic acid	3-hydroxyoxolane-3-carboxylic acid;183162-36-9;SCHEMBL21581986;3-hydroxyoxolane-3-carboxylicacid;DTXSID201262996;AKOS012637391;Tetrahydro-3-hydroxy-3-furancarboxylic acid;CS-0309001;EN300-148421;F53622;Z1124555786	132.042259	-0.7776000000000001	negative	enammol	pluskal_enammol_5003_A18_id
VZDOKKBGVJODKO-UHFFFAOYSA-N	VZDOKKBGVJODKO	CN1C(=O)CCC(C(=O)O)C1c1cn(C)nc1	CN1C(=O)CCC(C(=O)O)C1c1cn(C)nc1	1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid	1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid;1311316-52-5;1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid;AKOS013382022;CS-0261506;EN300-78773;1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxylicacid	237.111341	0.3594899999999996	both	enammol	pluskal_enammol_5003_A18_id
PMHDSACGRKBACK-UHFFFAOYSA-N	PMHDSACGRKBACK	O=C(O)c1cc2c(ccs2)[nH]1	O=C(O)c1cc2c(ccs2)[nH]1	4H-thieno[3,2-b]pyrrole-5-carboxylic acid	4H-thieno[3,2-b]pyrrole-5-carboxylic acid;39793-31-2;D-Amino acid oxidase inhibitor;CHEMBL507614;4h-Thieno[3,2-B]pyrole-5-Carboxylic Acid;MFCD07368542;4WL;SCHEMBL335632;AMY8965;DTXSID60406887;PMHDSACGRKBACK-UHFFFAOYSA-N;BBL012138;BDBM50260725;STK894042;AKOS000265268;SY014153;TS-00142;4H-thieno[2,3-d]pyrrole-5-carboxylic acid;CS-0065213;FT-0692495;EN300-73618;4H-Thieno[3,2-b]pyrrole-5-carboxylic acid, 97%;J-515455;Q27455143;F2158-1435;Z1162419603	167.004099	1.44447	negative	enammol	pluskal_enammol_5003_A18_id
LFSKFPXFMVLNGR-UHFFFAOYSA-N	LFSKFPXFMVLNGR	O=C(O)Cc1ccc(-n2cccn2)cc1	O=C(O)Cc1ccc(-n2cccn2)cc1	65476-24-6	65476-24-6;[4-(1H-pyrazol-1-yl)phenyl]acetic acid;2-(4-(1H-pyrazol-1-yl)phenyl)acetic acid;2-(4-Pyrazol-1-ylphenyl)acetic acid;2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid;[4-(1H-Pyrazol-1-yl)phenyl]acetic  acid;SCHEMBL1177658;DTXSID00477435;LFSKFPXFMVLNGR-UHFFFAOYSA-N;4-(pyrazol-1-yl)phenylacetic acid;MFCD11100034;AKOS016005412;TS-02872;CS-0060689;EN300-40902;W18049;Z415627488	202.074228	1.25468	positive	enammol	pluskal_enammol_5003_A18_id
MPNYLYRGNCZFFH-UHFFFAOYSA-N	MPNYLYRGNCZFFH	O=C(O)c1ccc(OC2CCOCC2)cc1	O=C(O)c1ccc(OC2CCOCC2)cc1	851048-51-6	851048-51-6;4-((Tetrahydro-2H-pyran-4-yl)oxy)benzoic acid;4-(oxan-4-yloxy)benzoic acid;4-(tetrahydropyran-4-yloxy)benzoic acid;4-[(Tetrahydro-2H-pyran-4-yl)oxy]benzoic acid;4-((Tetrahydro-2H-pyran-4-yl)oxy)benzoicacid;Benzoic acid,4-[(tetrahydro-2H-pyran-4-yl)oxy]-;SCHEMBL197266;CHEMBL3463197;DTXSID10640234;MPNYLYRGNCZFFH-UHFFFAOYSA-N;4-[(Oxan-4-yl)oxy]benzoic acid;BJB04851;MFCD09025874;AKOS011512664;MS-22361;CS-0312028;FT-0732415;4-(Tetrahydro-2H-pyran-4-yloxy)benzoic acid;EN300-61851;F78901;4-(tetrahydropyran-4-yloxy)benzoic acid, AldrichCPR;Z963456724	222.089209	1.42548	missing	enammol	pluskal_enammol_5003_A18_id
NFWHHUCJMAPGHE-UHFFFAOYSA-N	NFWHHUCJMAPGHE	O=C(O)C1CC(=O)N(Cc2ccco2)C1	O=C(O)C1CC(=O)N(Cc2ccco2)C1	175136-93-3	175136-93-3;1-(2-furylmethyl)-5-oxopyrrolidine-3-carboxylic acid;1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid;1-[(furan-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid;MFCD00084926;1-(Fur-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid;3-Pyrrolidinecarboxylic acid, 1-(2-furanylmethyl)-5-oxo-;Maybridge1_003035;Oprea1_563525;SCHEMBL3137079;HMS550B21;DTXSID00380450;CHEBI:167748;BBL008626;STK267014;AKOS000112031;AKOS016039388;CCG-242975;SDCCGMLS-0066101.P001;VS-01962;BB 0217902;FT-0605542;EN300-06700;F11568;A856012;Z56931797;1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylicacid;1-(uran-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid;1-(2-furylmethyl)-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR	209.068808	0.6579900000000001	both	enammol	pluskal_enammol_5003_A18_id
SFLFCQJQOIZMHF-UHFFFAOYSA-N	SFLFCQJQOIZMHF	O=C(O)C1CCc2ccccc2O1	O=C(O)C1CCc2ccccc2O1	Chromane-2-carboxylic acid	Chromane-2-carboxylic acid;51939-71-0;Chroman-2-carboxylic acid;3,4-dihydro-2H-chromene-2-carboxylic acid;3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;MFCD00044719;Maybridge4_000177;2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 3,4-DIHYDRO-;2-carboxychroman;chroman carboxylic acid;NoName_683;2-chroman-carboxylic acid;2-Chromanecarboxylic Acid;SCHEMBL229558;AMY4358;DTXSID20369080;DTXSID90901552;SFLFCQJQOIZMHF-UHFFFAOYSA-N;HMS1521I01;(+/-)-Chroman-2-carboxylic acid;BCA93971;CCG-55377;AKOS005208243;AB01988;chromane-2-carboxylic acid, AldrichCPR;SB46037;SB46874;IDI1_030759;AS-35515;SY064639;3,4-dihydro-1-benzopyran-2-carboxylic acid;CS-0038563;FT-0623780;EN300-134546;3.4-dihydro-2H-1-benzopyran-2-carboxylic acid;A802726;A828857;SR-01000644403-1;(+)-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;(-)-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;F2108-0136;Z1198148530	178.062994	0.94768	missing	enammol	pluskal_enammol_5003_A18_id
CPIAGHCCEIMGAL-UHFFFAOYSA-N	CPIAGHCCEIMGAL	CC(C)(C(=O)O)c1cc2c(cc1)OCCO2	CC(C)(C(=O)O)c1cc2c(cc1)OCCO2	2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoic acid	2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoic acid;1178765-70-2;SCHEMBL19469482;AKOS010213346;EN300-59916;Z725146450;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoicacid	222.089209	0.84047	missing	enammol	pluskal_enammol_5003_A19_id
DIVVPUUKTDJSFN-UHFFFAOYSA-N	DIVVPUUKTDJSFN	O=C(O)Cc1cn(-c2ccccc2)nc1	O=C(O)Cc1cn(-c2ccccc2)nc1	(1-phenyl-1H-pyrazol-4-yl)acetic acid	(1-phenyl-1H-pyrazol-4-yl)acetic acid;35715-77-6;2-(1-phenyl-1H-pyrazol-4-yl)acetic acid;2-(1-phenylpyrazol-4-yl)acetic acid;SCHEMBL3814933;DTXSID40585447;MFCD09040437;AKOS009116129;2-(1-phenyl-1H-pyrazol-4-yl)aceticacid;BS-14011;CS-0215639;EN300-26868;Z234986310	202.074228	1.25468	both	enammol	pluskal_enammol_5003_A19_id
ALYBIMJZZHULRK-UHFFFAOYSA-N	ALYBIMJZZHULRK	O=C(O)Cc1cc2c(cc1)CCCC2	O=C(O)Cc1cc2c(cc1)CCCC2	13052-99-8	13052-99-8;2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid;(5,6,7,8-Tetrahydro-naphthalen-2-yl)-acetic acid;5,6,7,8-tetrahydronaphthalen-2-ylacetic acid;2-Naphthaleneacetic acid, 5,6,7,8-tetrahydro-;2-(1,2,3,4-Tetrahydronaphthalen-6-yl)acetic acid;(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid;NSC21507;SCHEMBL3838996;DTXSID20926778;ALYBIMJZZHULRK-UHFFFAOYSA-N;HMS1697O20;BBL025618;MFCD00266138;NSC-21507;STL371931;AKOS000111844;SB32737;BS-13911;CS-0308363;FT-0677802;EN300-11725;C80008;5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLACETICACID;Z57985365	190.09938	2.02837	missing	enammol	pluskal_enammol_5003_A19_id
MCIWPTRDTKMNDP-UHFFFAOYSA-N	MCIWPTRDTKMNDP	Cc1c(C(=O)O)nc(C2CC2)o1	Cc1c(C(=O)O)nc(C2CC2)o1	1249240-92-3	1249240-92-3;2-Cyclopropyl-5-methyloxazole-4-carboxylic acid;2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxylic acid;AKOS011515698;CS-0120365;2-Cyclopropyl-5-methyloxazole-4-carboxylicacid;EN300-211064;Z969117768	167.058243	1.39449	positive	enammol	pluskal_enammol_5003_A19_id
GIFSROMQVPUQFK-UHFFFAOYSA-N	GIFSROMQVPUQFK	O=C(O)c1n[nH]c(=O)cc1	O=C(O)c1n[nH]c(=O)cc1	6-hydroxypyridazine-3-carboxylic acid	"6-hydroxypyridazine-3-carboxylic acid;37972-69-3;6-Hydroxy-3-pyridazinecarboxylic acid;6-Oxo-1,6-dihydro-pyridazine-3-carboxylic acid;6-oxo-1,6-dihydropyridazine-3-carboxylic acid;3-Hydroxypyridazine-6-carboxylic acid;6-oxo-1H-pyridazine-3-carboxylic acid;MFCD09064936;6-Oxo-1,6-dihydro-3-pyridazinecarboxylic acid;3-pyridazinecarboxylic acid, 1,6-dihydro-6-oxo-;6-Hydroxy-pyridazine-3-carboxylic acid;6-Hydroxypyridazine-3-carboxylicacid;NSC203175;6-carboxy-3(2H)-pyridazone;SCHEMBL287290;6-Carboxy-3(2H)-pyridazinone;CHEMBL1213607;DTXSID70308343;BCP33723;BBL015079;MFCD00052805;STK501221;3(2h)-pyridazinone-6-carboxylic acid;AKOS000261935;AKOS005256423;AC-8385;CS-W005425;DS-0480;FG-0444;NSC-203175;PB20339;SY007138;A6451;AM20100012;BB 0237015;FT-0647091;H1387;EN300-04614;6-Oxo-1,6-dihydro-3-pyridazinecarboxylic acid #;6-Oxo-1,6-dihydro-pyridazine-3-carboxylic  acid;J-518798;Z56878668;F0037-8555;F1967-0968;""6-Hydroxy-pyridazine-3-carboxylic acid;6-Hydroxypyridazine-3-carboxylic acid"""	140.022192	0.3132799999999998	negative	enammol	pluskal_enammol_5003_A19_id
CXTHRFCRYAAKIC-CBAPKCEASA-N	CXTHRFCRYAAKIC	CCN1C(=O)CC(C(=O)O)C1c1nccn1C	CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C	1909293-78-2	1909293-78-2;(2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid;(2S,3S)-1-ethyl-2-(1-methyl-1H-imidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid;rac-(2r,3r)-1-ethyl-2-(1-methyl-1h-imidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid;rac-(2R,3R)-1-ethyl-2-(1-methyl-1H-imidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid, trans;EN300-260957	237.111341	0.3594899999999996	both	enammol	pluskal_enammol_5003_A19_id
RGWHTTALQBHDGZ-UHFFFAOYSA-N	RGWHTTALQBHDGZ	O=C(O)C1CCOc2ccccc21	O=C(O)C1CCOc2ccccc21	Chroman-4-carboxylic Acid	Chroman-4-carboxylic Acid;20426-80-6;3,4-dihydro-2h-chromene-4-carboxylic acid;3,4-dihydro-2H-1-benzopyran-4-carboxylic acid;4-Chromancarboxylic acid;112605-33-1;2H-1-Benzopyran-4-carboxylic acid, 3,4-dihydro-;CHEMBL82425;MFCD11848749;4-Chromancarboxylicacid;chroman-4-carboxylic;Chroman-4-carboxylicAcid;SCHEMBL769058;DTXSID90920844;RGWHTTALQBHDGZ-UHFFFAOYSA-N;BDBM50022400;AKOS008146332;BS-13848;SY129137;CS-0183232;FT-0763416;EN300-65938;F20640;A1-09608;J-515216;F8880-1338;Z792377210;2H-1-Benzopyran-4-carboxylic acid, 3,4-dihydro-, (+-)-	178.062994	1.12018	missing	enammol	pluskal_enammol_5003_A19_id
HXPJLYBFMBIXKY-UHFFFAOYSA-N	HXPJLYBFMBIXKY	O=C(O)c1cc(F)c(N2CCCC2)cc1	O=C(O)c1cc(F)c(N2CCCC2)cc1	3-fluoro-4-pyrrolidinobenzoic acid	3-fluoro-4-pyrrolidinobenzoic acid;1021243-16-2;3-fluoro-4-(pyrrolidin-1-yl)benzoic acid;3-Fluoro-4-pyrrolidinobenzoicAcid;3-fluoro-4-pyrrolidin-1-ylbenzoic acid;MFCD11156505;Benzoic acid, 3-fluoro-4-(1-pyrrolidinyl)-;WQB24316;AC1777;AKOS000260129;CS-11149;SY006937;CS-0440052;FT-0730129;EN300-71548;A896897;Z234897455	209.085207	1.68878	positive	enammol	pluskal_enammol_5003_A19_id
FJKGZKQEZYZESI-WDEREUQCSA-N	FJKGZKQEZYZESI	Cc1c(C)cc(C2CC2C(=O)O)cc1	Cc1c(C)cc([C@@H]2C[C@H]2C(=O)O)cc1	220353-13-9	220353-13-9;(1R,2R)-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid;SCHEMBL6999004;AKOS034814180;EN300-250459;Z2242045493;rac-(1R,2R)-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid	190.09938	2.3274100000000004	missing	enammol	pluskal_enammol_5003_A20_id
VQAPIFVUWQERRL-UHFFFAOYSA-N	VQAPIFVUWQERRL	Cc1c(C(=O)O)oc(C2CC2)n1	Cc1c(C(=O)O)oc(C2CC2)n1	2-cyclopropyl-4-methyl-1,3-oxazole-5-carboxylic acid	2-cyclopropyl-4-methyl-1,3-oxazole-5-carboxylic acid;1267443-54-8;SCHEMBL18114139;AKOS014313224;AT29308;EN300-135533;2-cyclopropyl-4-methyl-1,3-oxazole-5-carboxylicacid;Z1251360687	167.058243	1.39449	positive	enammol	pluskal_enammol_5003_A20_id
BIFKSWDIQROCGX-UHFFFAOYSA-N	BIFKSWDIQROCGX	CC(C(=O)O)n1cccn1	CC(C(=O)O)n1cccn1	2-(1H-pyrazol-1-yl)propanoic acid	2-(1H-pyrazol-1-yl)propanoic acid;956722-93-3;2-pyrazol-1-ylpropanoic acid;2-(1H-pyrazol-1-yl)propanoicacid;MFCD08701066;(pyrazol-1-yl)propionic acid;SCHEMBL4663219;DTXSID00588595;STK351778;AKOS000147084;AKOS016345059;LS-04359;FT-0683787;EN300-30889;W18326;F2147-1716	140.058577	0.5287000000000002	both	enammol	pluskal_enammol_5003_A20_id
UVCLOJFIHCHOLB-UHFFFAOYSA-N	UVCLOJFIHCHOLB	Cc1cn(-c2ccc(C(=O)O)cc2)nc1	Cc1cn(-c2ccc(C(=O)O)cc2)nc1	4-(4-methyl-1H-pyrazol-1-yl)benzoic acid	4-(4-methyl-1H-pyrazol-1-yl)benzoic acid;220462-24-8;4-(4-methylpyrazol-1-yl)benzoic acid;SCHEMBL6624522;UVCLOJFIHCHOLB-UHFFFAOYSA-N;AKOS009603929;4-(4-methyl-1H-pyrazol-1-yl)benzoicacid;EN300-43138;F84380;Z432099968	202.074228	1.5794899999999998	positive	enammol	pluskal_enammol_5003_A20_id
NAWLSAKWLMBISU-UHFFFAOYSA-N	NAWLSAKWLMBISU	Cc1c2OC(C(=O)O)Cc2ccc1	Cc1c2OC(C(=O)O)Cc2ccc1	7-Methyl-2,3-dihydrobenzofuran-2-carboxylic acid	7-Methyl-2,3-dihydrobenzofuran-2-carboxylic acid;17359-46-5;7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid;AKOS024261476;CS-0448508;EN300-208793;7-Methyl-2,3-dihydrobenzofuran-2-carboxylicacid;2-Benzofurancarboxylic acid, 2,3-dihydro-7-methyl-;Z1262521699	178.062994	0.8112899999999998	negative	enammol	pluskal_enammol_5003_A20_id
NKGQZNWWPOLORG-VHSXEESVSA-N	NKGQZNWWPOLORG	O=C(O)C1CNCC1c1cc(F)ccc1	O=C(O)[C@@H]1CNC[C@H]1c1cc(F)ccc1	1049975-95-2	1049975-95-2;(3S,4R)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid;3-Pyrrolidinecarboxylicacid, 4-(3-fluorophenyl)-, (3S,4R)-;Trans-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid;SCHEMBL1819072;DTXSID60376076;AKOS015856101;AKOS015898147;AC-22400;A1952;EN300-261715;(3S,4R)-4-(3-Fluorophenyl)pyrrolidine-3-carboxylicacid;Z2307326923;rac-(3R,4S)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid	209.085207	1.15859	positive	enammol	pluskal_enammol_5003_A20_id
SPYWSNQZZHKFOA-UHFFFAOYSA-N	SPYWSNQZZHKFOA	Cc1c(C2C(C(=O)O)CC(=O)N2C)cnn1C	Cc1c(C2C(C(=O)O)CC(=O)N2C)cnn1C	2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid	2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid;1522082-11-6;2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid;AKOS018139975;CS-0236865;EN300-174407;Z1333746455;2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-5-oxopyrrolidine-3-carboxylicacid	237.111341	0.2230999999999996	both	enammol	pluskal_enammol_5003_A20_id
HXLKJFYRNADSBA-UHFFFAOYSA-N	HXLKJFYRNADSBA	CCOc1cccc2c1OCC(C(=O)O)C2	CCOc1cccc2c1OCC(C(=O)O)C2	8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid	8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;923243-36-1;8-ETHOXYCHROMANE-3-CARBOXYLIC ACID;8-ethoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;8-ethoxychroman-3-carboxylic acid;AKOS015937028;CS-0258758;EN300-71288;8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylicacid;Z228588566	222.089209	0.7414699999999999	negative	enammol	pluskal_enammol_5003_A20_id
WZTBLZIAYMSIOJ-UHFFFAOYSA-N	WZTBLZIAYMSIOJ	O=C(O)c1cnc2ccc(F)cc2c1	O=C(O)c1cnc2ccc(F)cc2c1	6-Fluoroquinoline-3-carboxylic acid	6-Fluoroquinoline-3-carboxylic acid;116293-90-4;3-Quinolinecarboxylic acid, 6-fluoro-;MFCD08437578;6-Fluoroquinolin-3-carboxylic acid;SCHEMBL845818;CHEMBL3303563;DTXSID10588889;WZTBLZIAYMSIOJ-UHFFFAOYSA-N;AMY26349;6-Fluoro-quinoline-3-carboxylic acid;AKOS006282336;AB45133;6-FLUOROQUINOLINE-3-CARBOXYLICACID;AS-39071;SY143804;CS-0308406;FT-0736446;EN300-118923;6-Fluoroquinoline-3-carboxylic acid, AldrichCPR;A850536;Z1198177401	191.038257	1.58897	both	enammol	pluskal_enammol_5003_A21_id
ZDUDGEACIDDEPL-UHFFFAOYSA-N	ZDUDGEACIDDEPL	Cn1nc(C(=O)O)cc1-c1ccccc1	Cn1nc(C(=O)O)cc1-c1ccccc1	1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid	1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid;10199-53-8;1-methyl-5-phenylpyrazole-3-carboxylic acid;1H-Pyrazole-3-carboxylic acid, 1-methyl-5-phenyl-;SCHEMBL570061;DTXSID60428766;ZDUDGEACIDDEPL-UHFFFAOYSA-N;AMY27236;MFCD08271933;AKOS000351098;CS-W000419;BS-14164;BB 0253653;FT-0727797;C14006;EN300-244226;1-methyl-5-phenyl-1H-3-pyrazolecarboxylic acid;1-Methyl-5-phenyl-1H-pyrazole-3-carboxylicacid;Z970076882;1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid, AldrichCPR	202.074228	1.3505699999999998	positive	enammol	pluskal_enammol_5003_A21_id
IGBLGCCLFYDMDG-UHFFFAOYSA-N	IGBLGCCLFYDMDG	O=C(O)C1CC=CCC1C(=O)NC1CC1	O=C(O)C1CC=CCC1C(=O)NC1CC1	6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylic Acid	6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylic Acid;540521-54-8;SCHEMBL13544553;AKOS003846109;CS-0291222;EN300-180296;6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylicAcid;Z429593372	209.105193	0.9319999999999996	both	enammol	pluskal_enammol_5003_A21_id
FOGSWOAIRPOATM-UHFFFAOYSA-N	FOGSWOAIRPOATM	CCOc1cc2c(cc1)OCC(C(=O)O)C2	CCOc1cc2c(cc1)OCC(C(=O)O)C2	6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid	6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;923120-64-3;6-ETHOXYCHROMANE-3-CARBOXYLIC ACID;6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;SCHEMBL1519543;6-ethoxychroman-3-carboxylic acid;AKOS009113511;EN300-71287;6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylicacid;Z228589358	222.089209	0.7414699999999999	negative	enammol	pluskal_enammol_5003_A21_id
LBKSMTNZFNZDPQ-UHFFFAOYSA-N	LBKSMTNZFNZDPQ	O=C(O)Cc1cc2c(cc1)COC2	O=C(O)Cc1cc2c(cc1)COC2	2-(1,3-dihydro-2-benzofuran-5-yl)acetic acid	2-(1,3-dihydro-2-benzofuran-5-yl)acetic acid;152149-29-6;SCHEMBL5173443;CGA14929;AKOS022708398;2-(1,3-dihydro-2-benzofuran-5-yl)aceticacid;EN300-134998;Z1262549592	178.062994	1.17977	missing	enammol	pluskal_enammol_5003_A21_id
WRCCKEVVICUODU-UHFFFAOYSA-N	WRCCKEVVICUODU	O=C(O)C1CCCCN1Cc1ccc(F)cc1	O=C(O)C1CCCCN1Cc1ccc(F)cc1	1030610-75-3	1030610-75-3;1-(4-Fluoro-benzyl)-piperidine-2-carboxylic acid;1-(4-fluorobenzyl)piperidine-2-carboxylic acid;1-[(4-fluorophenyl)methyl]piperidine-2-carboxylic acid;MLS000716866;DTXSID00391703;AKOS000302761;AKOS022179707;SB44077;BS-25993;SMR000278383;CS-0439830;FT-0754137;1-(4-fluorobenzyl)piperidine-2-carboxylicacid;EN300-86703;J-000866;Z228588578	237.116507	2.21009	both	enammol	pluskal_enammol_5003_A21_id
SKTIXLZNJZTGRT-UHFFFAOYSA-N	SKTIXLZNJZTGRT	Cc1c(C(=O)O)cnn1C	Cc1c(C(=O)O)cnn1C	1,5-Dimethyl-1H-pyrazole-4-carboxylic acid	1,5-Dimethyl-1H-pyrazole-4-carboxylic acid;31728-75-3;1,5-dimethylpyrazole-4-carboxylic acid;MFCD02090876;CHEMBL2071016;1H-Pyrazole-4-carboxylic acid, 1,5-dimethyl-;SCHEMBL1663553;DTXSID00361547;SKTIXLZNJZTGRT-UHFFFAOYSA-N;AMY32781;BDBM50390932;STK301316;AKOS000304128;CS-W005926;RS-0360;SB21894;SY041939;BB 0219780;FT-0709214;EN300-25866;1,5-Dimethyl-1H-pyrazole-4-carboxylic acid, 97%;1,5-dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR;F2169-1008;Z217709980	140.058577	0.3172999999999999	positive	enammol	pluskal_enammol_5003_A21_id
JKHQSWWAHWCDFB-UHFFFAOYSA-N	JKHQSWWAHWCDFB	O=C(O)c1noc2c1CCCC2	O=C(O)c1noc2c1CCCC2	90005-77-9	90005-77-9;4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxylic acid;4,5,6,7-Tetrahydro-benzo[d]isoxazole-3-carboxylic acid;4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carboxylic acid;1,2-benzisoxazole-3-carboxylic acid, 4,5,6,7-tetrahydro-;1,2-benzisoxazole-3-carboxylicacid,4,5,6,7-tetrahydro-(7ci,9ci);MFCD03701438;LCZC2258;SCHEMBL1809101;DTXSID60356217;JKHQSWWAHWCDFB-UHFFFAOYSA-N;HMS1687C19;BBL023731;STK349643;AKOS000310238;AS-71589;SY079268;BB 0221293;CS-0070450;FT-0677309;EN300-49887;VU0494752-1;H10952;AP-156/40757331;J-514040;4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carboxylicacid;F2145-0934;Z339274856;4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid, AldrichCPR	167.058243	1.0874699999999995	missing	enammol	pluskal_enammol_5003_A21_id
SJOJSVUJOMBMRX-UHFFFAOYSA-N	SJOJSVUJOMBMRX	O=C(O)c1ncc2ccsc2c1	O=C(O)c1ncc2ccsc2c1	Thieno[3,2-c]pyridine-6-carboxylic acid	Thieno[3,2-c]pyridine-6-carboxylic acid;60249-09-4;SCHEMBL843122;SJOJSVUJOMBMRX-UHFFFAOYSA-N;DTXSID101278592;AKOS022640233;Thieno[3,2-c]pyridine-6-carboxylicacid;CS-0081738;EN300-54452;D74404;Z810507714	179.004099	1.51137	positive	enammol	pluskal_enammol_5003_A22_id
NJUASTMYZBXDRQ-UHFFFAOYSA-N	NJUASTMYZBXDRQ	Cc1c(C(=O)O)nnn1CC1CCCC1	Cc1c(C(=O)O)nnn1CC1CCCC1	1-(cyclopentylmethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid	1-(cyclopentylmethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1275179-64-0;1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylic acid;SCHEMBL15937207;AKOS011332119;CS-0236979;EN300-175999;Z931073760;1-(cyclopentylmethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid	209.116427	1.3654999999999995	positive	enammol	pluskal_enammol_5003_A22_id
MXGOKNNGBUOAGF-UHFFFAOYSA-N	MXGOKNNGBUOAGF	Cn1ncc(C(=O)O)c1-c1ccccc1	Cn1ncc(C(=O)O)c1-c1ccccc1	1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid	1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid;105994-75-0;1-methyl-5-phenylpyrazole-4-carboxylic acid;MFCD04038957;1H-Pyrazole-4-carboxylicacid, 1-methyl-5-phenyl-;1FF;SDCCGMLS-0066070.P001;SCHEMBL826906;1H-Pyrazole-4-carboxylic acid, 1-methyl-5-phenyl-;CHEMBL2326886;DTXSID30383696;MXGOKNNGBUOAGF-UHFFFAOYSA-N;STL583867;AKOS009159066;PS-3429;SY147774;CS-0308537;FT-0608075;EN300-123629;W-204596;Q27452014;Z808584750;1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid, AldrichCPR	202.074228	1.35057	positive	enammol	pluskal_enammol_5003_A22_id
PBWKJVXSTLIJRV-UHFFFAOYSA-N	PBWKJVXSTLIJRV	O=C(O)c1c(F)cc(Nc2nccs2)cc1	O=C(O)c1c(F)cc(Nc2nccs2)cc1	2-fluoro-4-[(1,3-thiazol-2-yl)amino]benzoic acid	2-fluoro-4-[(1,3-thiazol-2-yl)amino]benzoic acid;1697939-35-7;2-fluoro-4-(1,3-thiazol-2-ylamino)benzoic acid;AKOS033848763;EN300-248261;2-fluoro-4-[(1,3-thiazol-2-yl)amino]benzoicacid;Z1946714274	238.021227	1.90807	both	enammol	pluskal_enammol_5003_A22_id
FSMHDKRQCDWWGZ-UHFFFAOYSA-N	FSMHDKRQCDWWGZ	CCn1nccc1C(=O)O	CCn1nccc1C(=O)O	1-Ethyl-1H-pyrazole-5-carboxylic acid	1-Ethyl-1H-pyrazole-5-carboxylic acid;400755-43-3;1-ethylpyrazole-5-carboxylic acid;2-ethylpyrazole-3-carboxylic acid;2-Ethyl-2H-pyrazole-3-carboxylic acid;MFCD02090833;SCHEMBL262196;DTXSID60340570;2-ethyl-3-pyrazolecarboxylic acid;HMS1701G21;BBL001449;STK315889;1-ethyl-1H-pyrazole-5-carboxylicacid;AKOS000264805;Pyrazole-5-carboxylic acid, 1-ethyl-;1h-pyrazole-5-carboxylic acid,1-ethyl-;DS-17214;SY014158;1-Ethyl-1H-pyrazole-5-carboxylic acid #;BB 0259486;CS-0130158;FT-0678580;1H-Pyrazole-5-carboxylicacid,1-ethyl-(9CI);EN300-83466;A825060;A873472;1-Ethyl-1H-pyrazole-5-carboxylic acid, AldrichCPR;F2169-0805;Z275170072	140.058577	0.5464899999999999	both	enammol	pluskal_enammol_5003_A22_id
NVAGFQYNASHIGM-UHFFFAOYSA-N	NVAGFQYNASHIGM	CCc1c[nH]c(=O)c(C(=O)O)c1	CCc1c[nH]c(=O)c(C(=O)O)c1	1248969-30-3	1248969-30-3;5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;AKOS011945697;EN300-306484;5-ethyl-2-oxo-1,2-dihydropyridine-3-carboxylicacid;Z994289166;5-ethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid	167.058243	1.42597	both	enammol	pluskal_enammol_5003_A22_id
PJUGDZUGVQWBNN-UHFFFAOYSA-N	PJUGDZUGVQWBNN	O=C(O)C1(c2ccc(O)cc2)CCOCC1	O=C(O)C1(c2ccc(O)cc2)CCOCC1	4-(4-hydroxyphenyl)oxane-4-carboxylic acid	4-(4-hydroxyphenyl)oxane-4-carboxylic acid;1208920-16-4;AKOS022929347;4-(4-hydroxyphenyl)oxane-4-carboxylicacid;EN300-55615;Z838898510	222.089209	1.00788	negative	enammol	pluskal_enammol_5003_A22_id
CXRXPNAPTFDRBN-UHFFFAOYSA-N	CXRXPNAPTFDRBN	O=C(O)c1c2ncccc2cc(F)c1	O=C(O)c1c2ncccc2cc(F)c1	6-Fluoroquinoline-8-carboxylic acid	6-Fluoroquinoline-8-carboxylic acid;1306605-84-4;8-Quinolinecarboxylic acid, 6-fluoro-;6-Fluoro-quinoline-8-carboxylic acid;MFCD18838714;DTXSID90712382;6-Fluoroquinoline-8-carboxylicacid;AKOS022174363;SB32746;AS-43789;SY189018;CS-0196666;EN300-75843;F8880-6292;Z1184875906	191.038257	1.58897	positive	enammol	pluskal_enammol_5003_A22_id
ZRCGKWSNRRTAJY-UHFFFAOYSA-N	ZRCGKWSNRRTAJY	O=C(O)C1=Cc2c(ccc(Cl)c2)OC1	O=C(O)C1=Cc2c(ccc(Cl)c2)OC1	6-Chloro-2H-chromene-3-carboxylic acid	6-Chloro-2H-chromene-3-carboxylic acid;83823-06-7;6-Chloro-2H-1-benzopyran-3-carboxylic acid;MFCD00052362;Maybridge1_005975;2H-1-Benzopyran-3-carboxylicacid, 6-chloro-;2H-1-Benzopyran-3-carboxylic acid, 6-chloro-;SCHEMBL432482;HMS558H13;DTXSID30344444;AKOS001176835;4G-399S;CCG-253722;SB38939;SY157814;6-Chloro-2H-chromene-3-carboxylic acid #;6-Chloro[2H]-benzopyran-3-carboxylic acid;CS-0059245;FT-0621034;EN300-15388;A840658;J-518519;F2121-0014;Z137625188	210.008372	1.68328	negative	enammol	pluskal_enammol_5003_B3_id
LGYWONXHPYENRN-UHFFFAOYSA-N	LGYWONXHPYENRN	Cc1cc(C(=O)O)c(-n2ccnc2)cc1	Cc1cc(C(=O)O)c(-n2ccnc2)cc1	2-(1H-imidazol-1-yl)-5-methylbenzoic acid	2-(1H-imidazol-1-yl)-5-methylbenzoic acid;1250836-32-8;2-imidazol-1-yl-5-methylbenzoic acid;SCHEMBL15174944;LGYWONXHPYENRN-UHFFFAOYSA-N;AKOS008152637;2-(1H-imidazol-1-yl)-5-methylbenzoicacid;CS-0260552;FT-0754408;EN300-75419;Z992339404	202.074228	1.5794899999999998	both	enammol	pluskal_enammol_5003_B3_id
QCCYRUYZQOXLGV-UHFFFAOYSA-N	QCCYRUYZQOXLGV	CC(C)(C)C(=O)Nc1ncc(C(=O)O)cc1	CC(C)(C)C(=O)Nc1ncc(C(=O)O)cc1	6-(2,2-Dimethyl-propionylamino)-nicotinic acid	6-(2,2-Dimethyl-propionylamino)-nicotinic acid;898561-66-5;6-PIVALAMIDONICOTINIC ACID;6-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid;6-(2,2-dimethylpropanoylamino)pyridine-3-carboxylic acid;6-PIVALAMIDONICOTINICACID;DTXSID00640086;YKB56166;MFCD08457782;AKOS010574422;AB45565;CS-0241517;FT-0678301;EN300-233638;6-(2,2-DIMETHYL-PROPIONYLAMINO)-NICOTINICACID;Z802891096;6-(2,2-Dimethyl-propionylamino)-nicotinic acid, AldrichCPR	222.100442	1.32908	positive	enammol	pluskal_enammol_5003_B3_id
UKHQTXPEYDZFTJ-UHFFFAOYSA-N	UKHQTXPEYDZFTJ	O=C(O)Cc1cc(C2CC2)no1	O=C(O)Cc1cc(C2CC2)no1	2-(3-cyclopropyl-1,2-oxazol-5-yl)acetic acid	2-(3-cyclopropyl-1,2-oxazol-5-yl)acetic acid;1367988-80-4;2-(3-Cyclopropylisoxazol-5-yl)acetic acid;2-(3-cyclopropyl-1,2-oxazol-5-yl)aceticacid;EN300-301403	167.058243	1.06968	positive	enammol	pluskal_enammol_5003_B3_id
YRKRPSDCHZQNDF-UHFFFAOYSA-N	YRKRPSDCHZQNDF	CCn1ccc(C(=O)O)n1	CCn1ccc(C(=O)O)n1	1-Ethyl-1H-pyrazole-3-carboxylic acid	1-Ethyl-1H-pyrazole-3-carboxylic acid;400755-44-4;1-ethylpyrazole-3-carboxylic acid;MFCD02090832;SCHEMBL932824;DTXSID50341617;BBL001450;STK315864;AKOS000264930;Pyrazole-3-carboxylic acid, 1-ethyl-;AB91815;BS-3797;1h-pyrazole-3-carboxylic acid,1-ethyl-;SY014156;1-Ethyl-1H-pyrazole-3-carboxylic acid #;AM20100061;BB 0253274;CS-0097982;FT-0678486;1H-Pyrazole-3-carboxylicacid,1-ethyl-(9CI);EN300-77600;1-Ethyl-1H-pyrazole-3-carboxylic acid, AldrichCPR;J-504591;F2169-0896;Z275169746	140.058577	0.5464899999999999	positive	enammol	pluskal_enammol_5003_B3_id
CWBYTSQAVGCXFW-UHFFFAOYSA-N	CWBYTSQAVGCXFW	O=C(O)c1ccc2sccc2n1	O=C(O)c1ccc2sccc2n1	Thieno[3,2-b]pyridine-5-carboxylic acid	Thieno[3,2-b]pyridine-5-carboxylic acid;56473-92-8;Oprea1_371242;SCHEMBL286929;DTXSID50480595;CWBYTSQAVGCXFW-UHFFFAOYSA-N;MFCD01927157;AKOS022640231;Thieno[3,2-b]pyridine-5-carboxylicacid;CS-0148803;FT-0730689;EN300-80868	179.004099	1.51137	positive	enammol	pluskal_enammol_5003_B3_id
QKUIXNPZATTWNU-UHFFFAOYSA-N	QKUIXNPZATTWNU	O=C(O)c1cnc2c(F)cccc2c1	O=C(O)c1cnc2c(F)cccc2c1	8-Fluoroquinoline-3-carboxylic acid	8-Fluoroquinoline-3-carboxylic acid;71082-53-6;8-fluoro-quinoline-3-carboxylic acid;C10H6FNO2;MFCD11108738;3-Quinolinecarboxylic acid, 8-fluoro-;SCHEMBL3372289;CHEMBL3303903;DTXSID30562888;8-Fluoroquinoline-3-carboxylicacid;AMY26483;BCP18183;WCA08253;AKOS006307406;DS-8729;MB09291;SY157955;8-FLUORO-3-QUINOLINECARBOXYLIC ACID;CS-0043092;EN300-153753;F-6387;A900191;Z1198312127	191.038257	1.5889699999999998	both	enammol	pluskal_enammol_5003_B3_id
RJBXTZNSOMPKAC-UHFFFAOYSA-N	RJBXTZNSOMPKAC	Cc1c(C(=O)O)cnn1-c1c(F)cc(F)cc1	Cc1c(C(=O)O)cnn1-c1c(F)cc(F)cc1	1-(2,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid	1-(2,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid;187999-20-8;1-(2,4-difluorophenyl)-5-methylpyrazole-4-carboxylic acid;SCHEMBL6052137;RJBXTZNSOMPKAC-UHFFFAOYSA-N;BBL011201;MFCD09046309;STK933443;AKOS000130498;VS-02880;CS-0215658;EN300-27166;Z237521266;1-(2,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxylicacid	238.055384	1.85769	positive	enammol	pluskal_enammol_5003_B3_id
GOJKQOQOFSGQPU-UHFFFAOYSA-N	GOJKQOQOFSGQPU	CC(C)NC(=O)Nc1ccc(C(=O)O)cc1	CC(C)NC(=O)Nc1ccc(C(=O)O)cc1	144835-21-2	144835-21-2;4-{[(propan-2-yl)carbamoyl]amino}benzoic acid;4-([(Propan-2-yl)carbamoyl]amino)benzoic acid;4-(propan-2-ylcarbamoylamino)benzoic acid;4-(3-Isopropyl-ureido)-benzoic acid;SCHEMBL1587137;GOJKQOQOFSGQPU-UHFFFAOYSA-N;AKOS009223323;CS-0234464;4-{[(propan-2-yl)carbamoyl]amino}benzoicacid;EN300-142161;Z335787820	222.100442	1.47938	both	enammol	pluskal_enammol_5003_B4_id
BHGYEFGSVNXEME-UHFFFAOYSA-N	BHGYEFGSVNXEME	O=C(O)c1coc(C2CCC2)n1	O=C(O)c1coc(C2CCC2)n1	1190314-33-0	1190314-33-0;2-cyclobutyl-1,3-oxazole-4-carboxylic acid;2-Cyclobutyloxazole-4-carboxylic acid;2-Cyclobutyl-4-oxazolecarboxylic Acid;2-Cyclobutyloxazole-4-carboxylicacid;AKOS011516842;AT39332;CS-0442102;EN300-155303;Z969117428	167.058243	1.53088	positive	enammol	pluskal_enammol_5003_B4_id
VGUNYHHEBPOGFC-UHFFFAOYSA-N	VGUNYHHEBPOGFC	Cn1cc(C(=O)O)c(-c2c(F)cc(F)cc2)n1	Cn1cc(C(=O)O)c(-c2c(F)cc(F)cc2)n1	3-(2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid	3-(2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid;1152508-27-4;3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxylic acid;CHEMBL3467702;CWB50827;AKOS005876667;CS-0261090;EN300-77071;Z381389692;3-(2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-carboxylicacid	238.055384	1.62877	positive	enammol	pluskal_enammol_5003_B4_id
NQDGBUUSUPLGHH-UHFFFAOYSA-N	NQDGBUUSUPLGHH	Cn1cc(C(=O)O)c2ccccc2c1=O	Cn1cc(C(=O)O)c2ccccc2c1=O	2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid	2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid;54931-62-3;2-methyl-1-oxoisoquinoline-4-carboxylic acid;MFCD03030456;SCHEMBL926245;2-Methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylicacid;NQDGBUUSUPLGHH-UHFFFAOYSA-;2-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxylic acid;AMY5562;DTXSID00481072;BBL029851;STL374032;AKOS000505594;SB11947;AS-32700;BB 0253686;CS-0051882;FT-0731114;2-Methyl-1-oxo-isoquinoline-4-carboxylic acid;EN300-180165;A870316;4,4-dimethyl-2,5-dioxoimidazolidine-1,3-dipropionicacid;Z1203159496;2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid, AldrichCPR;InChI=1/C11H9NO3/c1-12-6-9(11(14)15)7-4-2-3-5-8(7)10(12)13/h2-6H,1H3,(H,14,15)	203.058243	1.65346	both	enammol	pluskal_enammol_5003_B4_id
ONWAQCJVFPMDNQ-UHFFFAOYSA-N	ONWAQCJVFPMDNQ	O=C(O)c1c2cnccc2ccc1F	O=C(O)c1c2cnccc2ccc1F	7-fluoroisoquinoline-8-carboxylic acid	7-fluoroisoquinoline-8-carboxylic acid;1955557-25-1;7-fluoroisoquinoline-8-carboxylicacid;AKOS033931994;EN300-263768;Z2432627435	191.038257	1.58897	positive	enammol	pluskal_enammol_5003_B4_id
KTORKRBAIRTBCP-UHFFFAOYSA-N	KTORKRBAIRTBCP	O=C(O)c1nsc2ccccc12	O=C(O)c1nsc2ccccc12	1,2-Benzisothiazole-3-carboxylic acid	1,2-Benzisothiazole-3-carboxylic acid;40991-34-2;1,2-benzothiazole-3-carboxylic acid;BENZO[D]ISOTHIAZOLE-3-CARBOXYLIC ACID;benzisothiazole-3-carboxylic acid;MFCD01658903;benzo(d)isothiazole-3-carboxylic acid;BRN 0136252;Acido 3-benzisotiazolcarbossilic;Acido 3-benzisotiazolcarbossilic [Italian];ChemDiv3_012970;2-27-00-00378 (Beilstein Handbook Reference);SCHEMBL260433;3-Benzisothiazolecarboxylic acid;DTXSID10193992;KTORKRBAIRTBCP-UHFFFAOYSA-N;HMS1509N12;AKOS006275899;AB09662;1,2-benzisothiazol-3-ylcarboxylic acid;PS-18149;SY056904;E73611;EN300-160657;1,2-benzisothiazole-3-carboxylic acid, AldrichCPR;F8886-2549;Z1198157386	179.004099	1.51137	missing	enammol	pluskal_enammol_5003_B4_id
YALJPBXSARRWTA-UHFFFAOYSA-N	YALJPBXSARRWTA	Cc1nn(C)cc1C(=O)O	Cc1nn(C)cc1C(=O)O	1,3-Dimethyl-1H-pyrazole-4-carboxylic acid	1,3-Dimethyl-1H-pyrazole-4-carboxylic acid;78703-53-4;1,3-dimethylpyrazole-4-carboxylic acid;MFCD00464005;1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9CI);1H-Pyrazole-4-carboxylic acid, 1,3-dimethyl-;BAS 04879380;1,3-Dimethyl-1H-pyrazole-4-carboxylicacid;SCHEMBL298523;DTXSID60361548;AMY32776;STK292777;AKOS000300852;AB06177;CS-W005947;1,3-dimethyl-4-pyrazolecarboxylic acid;1,3-dimethyl-pyrazole-4-carboxylic acid;AC-23120;BS-13257;SY046574;A9878;BB 0237314;FT-0678419;EN300-76584;A839473;1,3-Dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR;F2169-0602;Z275170014	140.058577	0.3172999999999999	positive	enammol	pluskal_enammol_5003_B4_id
SCDRFFVQCMNORR-UHFFFAOYSA-N	SCDRFFVQCMNORR	O=C(O)CC1CSc2ccccc2O1	O=C(O)CC1CSc2ccccc2O1	62591-01-9	62591-01-9;2-(2,3-dihydro-1,4-benzoxathiin-2-yl)acetic acid;SCHEMBL11638248;DTXSID70628134;AKOS033821571;EN300-249316;(2,3-Dihydro-1,4-benzoxathiin-2-yl)acetic acid;2-(2,3-dihydro-1,4-benzoxathiin-2-yl)aceticacid;Z1508956602	210.035065	1.44398	negative	enammol	pluskal_enammol_5003_B4_id
INASDOHNWMOPFW-UHFFFAOYSA-N	INASDOHNWMOPFW	CC(C)NC(=O)Nc1cccc(C(=O)O)c1	CC(C)NC(=O)Nc1cccc(C(=O)O)c1	3-{[(propan-2-yl)carbamoyl]amino}benzoic acid	3-{[(propan-2-yl)carbamoyl]amino}benzoic acid;1042576-47-5;3-{[(isopropylamino)carbonyl]amino}benzoic acid;3-(propan-2-ylcarbamoylamino)benzoic acid;3-([(Isopropylamino)carbonyl]amino)benzoic acid;SCHEMBL1586460;3-(3-Isopropylureido)benzoic acid;AKOS009223493;CS-0247772;3-{[(propan-2-yl)carbamoyl]amino}benzoicacid;EN300-37360;A1-50545;Z335787852	222.100442	1.47938	both	enammol	pluskal_enammol_5003_B5_id
QCVJEOPZSCVJBZ-UHFFFAOYSA-N	QCVJEOPZSCVJBZ	O=C(O)c1c(C(F)F)n(-c2ccccc2)nc1	O=C(O)c1c(C(F)F)n(-c2ccccc2)nc1	5-(difluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylic acid	5-(difluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylic acid;1187935-84-7;5-(difluoromethyl)-1-phenylpyrazole-4-carboxylic acid;AKOS006140182;EN300-263569;Z1033285254;5-(difluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylicacid	238.055384	2.20867	both	enammol	pluskal_enammol_5003_B5_id
FMDCMDNXXSWGCB-UHFFFAOYSA-N	FMDCMDNXXSWGCB	O=C(O)Cc1noc(-c2ccccc2)c1	O=C(O)Cc1noc(-c2ccccc2)c1	3919-88-8	3919-88-8;2-(5-phenyl-1,2-oxazol-3-yl)acetic acid;2-(5-phenylisoxazol-3-yl)acetic acid;SCHEMBL5283705;MFCD10036141;2-(5-phenylisoxazol-3-yl)aceticacid;AKOS015948283;EN300-74802;F2161-0027;Z1171194617	203.058243	1.5339699999999998	positive	enammol	pluskal_enammol_5003_B5_id
FCBCYACIDMQJTN-UHFFFAOYSA-N	FCBCYACIDMQJTN	O=C(O)C(c1ccc(Cl)cc1)C1CC1	O=C(O)C(c1ccc(Cl)cc1)C1CC1	2-(4-chlorophenyl)-2-cyclopropylacetic acid	2-(4-chlorophenyl)-2-cyclopropylacetic acid;24438-45-7;(4-chlorophenyl)(cyclopropyl)acetic acid;SCHEMBL6912071;FCBCYACIDMQJTN-UHFFFAOYSA-N;DTXSID801276385;MFCD11590462;AKOS015948101;NS-02358;2-(4-chlorophenyl)-2-cyclopropylaceticacid;4-Chloro-alpha-cyclopropylbenzeneacetic acid;2-cyclopropyl-2-(4-chlorophenyl)acetic acid;CS-0239928;EN300-221110;AS-871/43477376;Z1269154258	210.044757	2.863490000000001	missing	enammol	pluskal_enammol_5003_B5_id
DMPZJACLHDWUFS-UHFFFAOYSA-N	DMPZJACLHDWUFS	O=C(O)c1cc2c(cc1)ncs2	O=C(O)c1cc2c(cc1)ncs2	3622-35-3	3622-35-3;Benzothiazole-6-carboxylic acid;1,3-Benzothiazole-6-carboxylic acid;6-Benzothiazolecarboxylic acid;benzo[d]thiazole-6-carboxylic acid;MFCD00111651;MLS001003038;SMR000372672;XLP;Enamine_005417;benzothiazole-6-carboxylic;SCHEMBL192332;cid_601670;CHEMBL1579917;CL-COB-III-274-2;BDBM47877;benzo[d]thiazole-6-carboxylicacid;DTXSID80345067;HMS1409G05;HMS2762E04;KUC111878N;BCP27985;BBL010424;STK716497;AKOS000813891;Benzothiazole-6-carboxylic acid, 96%;AB03450;AC-2614;CS-W017274;FS-1108;1,3-Benzothiazole-6-carboxylic acid #;SY006123;FT-0622733;EN300-00928;A18689;AR-009/42290059;J-518259;Z56899168;F2167-0006;InChI=1/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11	179.004099	1.51137	positive	enammol	pluskal_enammol_5003_B5_id
FCUDOROFFCNCNP-UHFFFAOYSA-N	FCUDOROFFCNCNP	Cc1cn(CC(=O)O)nc1	Cc1cn(CC(=O)O)nc1	2-(4-methyl-1H-pyrazol-1-yl)acetic acid	"2-(4-methyl-1H-pyrazol-1-yl)acetic acid;956364-44-6;(4-Methyl-pyrazol-1-yl)-acetic acid;(4-methyl-1H-pyrazol-1-yl)acetic acid;2-(4-methylpyrazol-1-yl)acetic acid;MFCD03419610;1H-Pyrazole-1-acetic acid, 4-methyl-;4-Methyl-1H-pyrazole-1-acetic Acid;B007158, 2-(4-Methylpyrazol-1-yl)acetic acid;SCHEMBL11983525;DTXSID30424497;BBL029986;STK312525;AKOS000301632;DS-6361;AM807071;SY080637;BB 0258239;CS-0044023;FT-0727982;EN300-51832;I12012;A849069;F2169-1070;Z600430806;""(4-Methyl-pyrazol-1-yl)-acetic acid;4-Methyl-1H-pyrazole-1-acetic Acid"""	140.058577	0.2214099999999999	both	enammol	pluskal_enammol_5003_B5_id
ZLGKVVPLBFAAPL-UHFFFAOYSA-N	ZLGKVVPLBFAAPL	CC1(c2cc(C(=O)O)no2)CC1	CC1(c2cc(C(=O)O)no2)CC1	1511995-75-7	1511995-75-7;5-(1-Methylcyclopropyl)isoxazole-3-carboxylic acid;5-(1-methylcyclopropyl)-1,2-oxazole-3-carboxylic acid;SCHEMBL21776829;AKOS019025177;CS-0081527;D74331;EN300-306611;5-(1-Methylcyclopropyl)isoxazole-3-carboxylicacid;Z1405508298	167.058243	1.31488	missing	enammol	pluskal_enammol_5003_B5_id
HPKZYMUSHOSMAS-UHFFFAOYSA-N	HPKZYMUSHOSMAS	O=C(O)c1c2cnccc2cc(F)c1	O=C(O)c1c2cnccc2cc(F)c1	6-fluoroisoquinoline-8-carboxylic acid	6-fluoroisoquinoline-8-carboxylic acid;1909335-83-6;6-fluoroisoquinoline-8-carboxylicacid;AKOS033912597;EN300-257532;Z2372272377	191.038257	1.58897	both	enammol	pluskal_enammol_5003_B5_id
FYWSABALQBFSCW-UHFFFAOYSA-N	FYWSABALQBFSCW	Cc1c(C(=O)O)n(C)nc1	Cc1c(C(=O)O)n(C)nc1	1,4-dimethyl-1H-pyrazole-5-carboxylic acid	1,4-dimethyl-1H-pyrazole-5-carboxylic acid;13745-58-9;2,4-Dimethyl-2H-pyrazole-3-carboxylic acid;2,4-dimethylpyrazole-3-carboxylic acid;1H-pyrazole-5-carboxylic acid, 1,4-dimethyl-;SCHEMBL2212203;DTXSID90349117;FYWSABALQBFSCW-UHFFFAOYSA-N;AMY23675;MFCD19228349;STL415407;AKOS006377448;SB33194;1,4-dimethyl-1H-pyrazole-5-carboxylicacid;CS-0055081;EN300-233079;F21495;Z1205494201;InChI=1/C6H8N2O2/c1-4-3-7-8(2)5(4)6(9)10/h3H,1-2H3,(H,9,10	140.058577	0.3172999999999999	both	enammol	pluskal_enammol_5003_B6_id
JCFLRJYOZOUBEK-UHFFFAOYSA-N	JCFLRJYOZOUBEK	Cc1cc(C(=O)O)nn1-c1c(F)cc(F)cc1	Cc1cc(C(=O)O)nn1-c1c(F)cc(F)cc1	1-(2,4-difluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid	1-(2,4-difluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid;1274470-76-6;1-(2,4-difluorophenyl)-5-methylpyrazole-3-carboxylic acid;SCHEMBL23024350;AKOS006031279;CS-0223534;EN300-115710;A1-34925;Z285224904;1-(2,4-difluorophenyl)-5-methyl-1H-pyrazole-3-carboxylicacid;1-(2,4-Difluorophenyl)-5-methyl-1H-pyrazole-3 -carboxylic acid	238.055384	1.85769	positive	enammol	pluskal_enammol_5003_B6_id
KJOUXBIGBPDTBT-UHFFFAOYSA-N	KJOUXBIGBPDTBT	Cc1c(C2(C(=O)O)CC2)ccc(Cl)c1	Cc1c(C2(C(=O)O)CC2)ccc(Cl)c1	1-(4-chloro-2-methylphenyl)cyclopropane-1-carboxylic acid	1-(4-chloro-2-methylphenyl)cyclopropane-1-carboxylic acid;1314775-04-6;AKOS023437850;EN300-138884;1-(4-chloro-2-methylphenyl)cyclopropane-1-carboxylicacid;Z1269202312	210.044757	2.6552000000000007	missing	enammol	pluskal_enammol_5003_B6_id
OPZIMCPFKGIVIL-UHFFFAOYSA-N	OPZIMCPFKGIVIL	O=C(O)c1c2oc(=O)[nH]c2ccc1	O=C(O)c1c2oc(=O)[nH]c2ccc1	2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid	2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid;141940-33-2;2-OXO-3H-1,3-BENZOXAZOLE-7-CARBOXYLIC ACID;SCHEMBL21818644;AKOS017531558;AKOS022707988;2-Hydroxybenzo[d]oxazole-7-carboxylic acid;CS-0223653;EN300-116177;Z1262521113	179.021858	1.23606	negative	enammol	pluskal_enammol_5003_B6_id
CKFXYMTUUVNCIX-UHFFFAOYSA-N	CKFXYMTUUVNCIX	COc1c(C(=O)O)[nH]c2ccccc12	COc1c(C(=O)O)[nH]c2ccccc12	3-methoxy-1H-indole-2-carboxylic acid	3-methoxy-1H-indole-2-carboxylic acid;21598-04-9;SCHEMBL7594358;ZB0656;3-methoxy-1H-indole-2-carboxylicacid;AKOS022643616;EN300-208629;Z1262513657	191.058243	0.92916	negative	enammol	pluskal_enammol_5003_B6_id
UHGXHDOYHCDENE-UHFFFAOYSA-N	UHGXHDOYHCDENE	CC(C)(C)C(=O)Nc1c(C(=O)O)cncc1	CC(C)(C)C(=O)Nc1c(C(=O)O)cncc1	125867-31-4	125867-31-4;4-[(2,2-Dimethylpropanoyl)Amino]Nicotinic Acid;4-Pivalamidonicotinic acid;4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid;4-(2,2,2-Trimethylacetamino)pyridine-3-carboxylic acid;4-(2,2-dimethylpropanoylamino)pyridine-3-carboxylic acid;4-(Pivaloylamino)nicotinic acid;3-Pyridinecarboxylic acid, 4-[(2,2-dimethyl-1-oxopropyl)amino]-;4-(2,2,2-Trimethylacetamido)nicotinic acid;Maybridge3_004453;4-pivaloylaminopyridine-3-carboxylic acid;4-Pivalamidonicotinicacid;DTXSID00381523;HMS1443K09;MFCD03407344;AKOS015908951;CCG-249540;IDI1_015840;TS-00526;CS-0195737;FT-0617301;E89676;EN300-133466;BRD-K27455222-001-01-0;Z1649677186;3-Pyridinecarboxylicacid,4-[(2,2-dimethyl-1-oxopropyl)amino]-	222.100442	1.3290799999999998	both	enammol	pluskal_enammol_5003_B6_id
FGXRKDZZPDMPAQ-UHFFFAOYSA-N	FGXRKDZZPDMPAQ	O=C(O)CCn1ccccc1=O	O=C(O)CCn1ccccc1=O	3-(2-oxopyridin-1(2H)-yl)propanoic acid	3-(2-oxopyridin-1(2H)-yl)propanoic acid;68634-48-0;3-(2-oxopyridin-1-yl)propanoic acid;3-(2-oxo-1(2H)-pyridinyl)propanoic acid;3-(2-oxo-1,2-dihydropyridin-1-yl)propanoic acid;NSC148584;SCHEMBL21855432;DTXSID20302093;HMS1699L04;MFCD07391228;STL193409;AKOS000136957;NSC-148584;SB53917;3-(2-oxopyridin-1(2H)-yl)propanoicacid;AS-50091;A9132;CS-0247445;FT-0740830;EN300-36622;O10863;AO-365/43467515;Z240085344	167.058243	1.22289	both	enammol	pluskal_enammol_5003_B6_id
XOAJKBNJTWZKST-UHFFFAOYSA-N	XOAJKBNJTWZKST	COc1c2ccncc2c(C(=O)O)cc1	COc1c2ccncc2c(C(=O)O)cc1	5-methoxyisoquinoline-8-carboxylic acid	5-methoxyisoquinoline-8-carboxylic acid;1421600-97-6;5-methoxyisoquinoline-8-carboxylicacid;EN300-258013	203.058243	0.99606	positive	enammol	pluskal_enammol_5003_B6_id
BXXOXFNLGLMZSO-UHFFFAOYSA-N	BXXOXFNLGLMZSO	CCn1cc(C(=O)O)cn1	CCn1cc(C(=O)O)cn1	1-Ethyl-1H-pyrazole-4-carboxylic acid	1-Ethyl-1H-pyrazole-4-carboxylic acid;400858-54-0;1-ethylpyrazole-4-carboxylic acid;MFCD02090883;1H-Pyrazole-4-carboxylic acid, 1-ethyl-;SCHEMBL553834;1-ethylpyrazole-4-carboxylicacid;DTXSID50356766;BXXOXFNLGLMZSO-UHFFFAOYSA-N;HMS1618B13;( S)-N-Methyl-1-phenylethanamine;BBL015059;STK299905;AKOS000304102;SB22923;1-ethyl-1 h-pyrazole-4-carboxylic acid;BAS 03395082;DS-17215;SY014178;AM20100062;CS-0054997;FT-0734022;1H-Pyrazole-4-carboxylicacid,1-ethyl-(9CI);EN300-77507;1-Ethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR;F2169-0802;Z275170094	140.058577	0.5464899999999999	positive	enammol	pluskal_enammol_5003_B7_id
ZMHKFJMROFPASK-UHFFFAOYSA-N	ZMHKFJMROFPASK	COc1nc2ccccc2c(C(=O)O)c1	COc1nc2ccccc2c(C(=O)O)c1	2-methoxyquinoline-4-carboxylic acid	2-methoxyquinoline-4-carboxylic acid;10222-62-5;2-Methoxy-quinoline-4-carboxylic acid;2-methoxy-4-quinolinecarboxylic acid;4-Quinolinecarboxylic acid, 2-methoxy-;MLS000716479;SMR000277996;2-methoxycinchoninic acid;Oprea1_429518;MLS001048920;SCHEMBL2016229;CHEMBL1883660;BDBM90444;cid_1130354;DTXSID20360592;HMS2653B07;BBL029403;MFCD01550057;STK503419;AKOS000300782;SB68652;AS-43127;BB 0261761;EN300-239807;AB00580955-06;2-methoxy-quinoline-4-carboxylic acid, AldrichCPR;SR-01000368629;SR-01000368629-1;F1967-1681;Z382817382	203.058243	0.99606	both	enammol	pluskal_enammol_5003_B7_id
GURKAETXLQHHQB-UHFFFAOYSA-N	GURKAETXLQHHQB	Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O	Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O	1-(2-hydroxyethyl)-3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(2-hydroxyethyl)-3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1384429-59-7;1-(2-hydroxyethyl)-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;AKOS023114432;CS-0263928;EN300-90907;Z1259400328;1-(2-hydroxyethyl)-3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	238.056527	0.73669	both	enammol	pluskal_enammol_5003_B7_id
XODDTKHUOWEVSA-UHFFFAOYSA-N	XODDTKHUOWEVSA	O=C(O)C1(Cc2cc(Cl)ccc2)CC1	O=C(O)C1(Cc2cc(Cl)ccc2)CC1	1621-29-0	1621-29-0;1-[(3-chlorophenyl)methyl]cyclopropane-1-carboxylic acid;BAA62129;AKOS015152645;AT27725;EN300-247631;1-(3-CHLOROBENZYL)CYCLOPROPANE-1-CARBOXYLIC ACID;1-[(3-chlorophenyl)methyl]cyclopropane-1-carboxylicacid;Z1269115105	210.044757	2.692590000000001	missing	enammol	pluskal_enammol_5003_B7_id
ABCLDHGRVRRQTH-UHFFFAOYSA-N	ABCLDHGRVRRQTH	Cc1cc(C(=O)O)c(NC(=O)N(C)C)cc1	Cc1cc(C(=O)O)c(NC(=O)N(C)C)cc1	2-[(dimethylcarbamoyl)amino]-5-methylbenzoic acid	2-[(dimethylcarbamoyl)amino]-5-methylbenzoic acid;1250965-67-3;2-(dimethylcarbamoylamino)-5-methylbenzoic acid;AKOS010443403;EN300-76967;2-[(dimethylcarbamoyl)amino]-5-methylbenzoicacid;Z763723302	222.100442	1.29669	both	enammol	pluskal_enammol_5003_B7_id
TTYWNTQPYNNGLJ-UHFFFAOYSA-N	TTYWNTQPYNNGLJ	Cc1cc(=O)n(CC(=O)O)cc1	Cc1cc(=O)n(CC(=O)O)cc1	(4-Methyl-2-oxo-2H-pyridin-1-yl)-acetic acid	(4-Methyl-2-oxo-2H-pyridin-1-yl)-acetic acid;122180-16-9;2-(4-Methyl-2-oxopyridin-1(2H)-yl)acetic acid;2-(4-methyl-2-oxopyridin-1-yl)acetic acid;MLS000027227;2-(4-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid;SMR000015315;cid_651661;SCHEMBL4591705;CHEMBL1446579;BDBM45305;HMS2395P10;AKOS000302746;AT19235;SB54010;2-(2-keto-4-methyl-1-pyridyl)acetic acid;2-(4-methyl-2-oxo-1-pyridinyl)acetic acid;BB 0218376;CS-0214619;EN300-184446;2-(4-Methyl-2-oxopyridin-1(2H)-yl)aceticacid;2-(4-methyl-2-oxidanylidene-pyridin-1-yl)ethanoic acid	167.058243	1.0865	both	enammol	pluskal_enammol_5003_B7_id
JKJISQOWTFXMRR-UHFFFAOYSA-N	JKJISQOWTFXMRR	O=C(O)CN1C(=O)Cc2ccccc21	O=C(O)CN1C(=O)Cc2ccccc21	2-(2-oxo-2,3-dihydro-1H-indol-1-yl)acetic acid	2-(2-oxo-2,3-dihydro-1H-indol-1-yl)acetic acid;40380-68-5;2-(2-oxo-3H-indol-1-yl)acetic acid;Oxindolessigsaure;SCHEMBL5966716;JKJISQOWTFXMRR-UHFFFAOYSA-N;2-(2-oxoindolin-1-yl)acetic acid;AKOS000157150;(2-oxo-2,3-dihydroindol-1-yl)acetic acid;CS-0248851;FT-0704438;EN300-41631;2-(2-oxo-2,3-dihydro-1H-indol-1-yl)aceticacid;Z234897271	191.058243	0.2249799999999997	negative	enammol	pluskal_enammol_5003_B7_id
BHUOYWFKNMUNNR-UHFFFAOYSA-N	BHUOYWFKNMUNNR	O=C(O)c1c2[nH]c(=O)oc2ccc1	O=C(O)c1c2[nH]c(=O)oc2ccc1	100960-55-2	100960-55-2;2-oxo-2,3-dihydro-1,3-benzoxazole-4-carboxylic acid;4-Benzoxazolecarboxylic acid, 2,3-dihydro-2-oxo-;2-oxo-3H-1,3-benzoxazole-4-carboxylic acid;2-Oxo-2,3-dihydrobenzo[d]oxazole-4-carboxylic acid;SCHEMBL2482363;BHUOYWFKNMUNNR-UHFFFAOYSA-N;AKOS006307711;AKOS017405831;BS-1585;2-Hydroxybenzo[d]oxazole-4-carboxylic acid;CS-0127918;2-hydroxy-1,3-benzoxazole-4-carboxylic acid;EN300-215212;2,3-dihydro-2-oxobenzo[d]oxazole-4-carboxylic acid;2-oxo-2,3-dihydro-1,3-benzoxazole-4-carboxylicacid;Z1198315026	179.021858	1.23606	negative	enammol	pluskal_enammol_5003_B7_id
QTGMQKBCDNYHSK-UHFFFAOYSA-N	QTGMQKBCDNYHSK	CCc1cc(C(=O)O)cc(=O)[nH]1	CCc1cc(C(=O)O)cc(=O)[nH]1	54881-17-3	54881-17-3;6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid;6-ethyl-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid;2-ethyl-6-hydroxypyridine-4-carboxylic acid;2-ethyl-6-oxo-1H-pyridine-4-carboxylic acid;6-ethyl-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid;97659-42-2;MFCD11226364;2-Ethyldihydro-6-oxoisonicotinic acid;SCHEMBL56627;DTXSID20913749;QTGMQKBCDNYHSK-UHFFFAOYSA-N;EINECS 307-446-8;AKOS005256495;AKOS017405883;BS-40316;EN300-127507;6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxylicacid;Z1198320047	167.058243	1.42597	both	enammol	pluskal_enammol_5003_B8_id
ACCRKQWGKXZJPM-UHFFFAOYSA-N	ACCRKQWGKXZJPM	O=C(O)C1CC(=O)N(c2ccccc2Cl)C1	O=C(O)C1CC(=O)N(c2ccccc2Cl)C1	1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid;91349-19-8;1-(2-Chlorophenyl)-2-oxopyrrolidine-4-carboxylic acid;MFCD01141767;Oprea1_394419;Oprea1_528492;1-(2-Chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid;NIOSH/UY0367100;3-Pyrrolidinecarboxylic acid, 1-(2-chlorophenyl)-5-oxo-;DTXSID30387432;BBL022403;STK015350;AKOS000118619;AKOS016041012;VS-07198;BB 0217889;CS-0207462;EU-0046157;FT-0677182;UY03671000;EN300-11375;SR-01000500603;SR-01000500603-1;1-(2-chlorophenyl)-5-oxo-pyrrolidine-3-carboxylic acid	239.034921	1.3968900000000002	both	enammol	pluskal_enammol_5003_B8_id
HCJBRRQJOBSBBR-UHFFFAOYSA-N	HCJBRRQJOBSBBR	CS(=O)(=O)N1CCC1C(=O)O	CS(=O)(=O)N1CCC1C(=O)O	1-methanesulfonylazetidine-2-carboxylic acid	1-methanesulfonylazetidine-2-carboxylic acid;1779436-10-0;1-methylsulfonylazetidine-2-carboxylic acid;SCHEMBL17327489;1-methanesulfonylazetidine-2-carboxylicacid;EN300-258548;Z2185544754	179.025229	-0.8951	missing	enammol	pluskal_enammol_5003_B8_id
UTLISWXTBXEDDV-UHFFFAOYSA-N	UTLISWXTBXEDDV	Cc1nn(C2CCOCC2)cc1C(=O)O	Cc1nn(C2CCOCC2)cc1C(=O)O	3-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid	3-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid;1343972-83-7;3-methyl-1-(oxan-4-yl)pyrazole-4-carboxylic acid;SCHEMBL24660447;AKOS013771505;CS-0225136;EN300-122878;3-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylicacid;Z1229992336	210.100442	1.1318	positive	enammol	pluskal_enammol_5003_B8_id
SYCIAVUQVWZODV-UHFFFAOYSA-N	SYCIAVUQVWZODV	Cc1c(C(=O)O)ccc(-c2ccco2)n1	Cc1c(C(=O)O)ccc(-c2ccco2)n1	6-(furan-2-yl)-2-methylpyridine-3-carboxylic acid	6-(furan-2-yl)-2-methylpyridine-3-carboxylic acid;1240527-31-4;AKOS015868329;CS-0253660;EN300-64802;6-(furan-2-yl)-2-methylpyridine-3-carboxylicacid;Z995001768	203.058243	1.85878	both	enammol	pluskal_enammol_5003_B8_id
SXEPPYTUCBLQGT-UHFFFAOYSA-N	SXEPPYTUCBLQGT	CN1C(=O)Cc2c1cc(C(=O)O)cc2	CN1C(=O)Cc2c1cc(C(=O)O)cc2	1-Methyl-2-oxoindoline-6-carboxylic acid	1-Methyl-2-oxoindoline-6-carboxylic acid;138328-27-5;1-METHYL-2-OXO-2,3-DIHYDRO-1H-INDOLE-6-CARBOXYLIC ACID;1-methyl-2-oxo-3H-indole-6-carboxylic acid;SCHEMBL19329581;DTXSID60930056;MFCD17015858;AKOS022914868;PB27066;1-Methyl-2-oxoindoline-6-carboxylicacid;AS-33418;SY042402;CS-0052453;EN300-188808;A886260;Z1255452927;1H-Indole-6-carboxylic acid, 2,3-dihydro-1-methyl-2-oxo-	191.058243	0.4136699999999998	missing	enammol	pluskal_enammol_5003_B8_id
QYWAKMRGJVKMRO-UHFFFAOYSA-N	QYWAKMRGJVKMRO	O=C(O)c1c(-c2ccc(Cl)cc2)onc1	O=C(O)c1c(-c2ccc(Cl)cc2)onc1	5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid	5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid;887408-09-5;5-(4-chlorophenyl)isoxazole-4-carboxylic acid;SCHEMBL3175389;DTXSID40628505;QYWAKMRGJVKMRO-UHFFFAOYSA-N;BBL030740;STL146717;AKOS005720842;VS-10008;CS-0222920;FT-0753970;EN300-113216;5-(4-chlorophenyl)-1,2-oxazole-4-carboxylicacid;Z1460087140	223.003621	2.25847	negative	enammol	pluskal_enammol_5003_B8_id
XUSKPMMPOGGMKA-UHFFFAOYSA-N	XUSKPMMPOGGMKA	CCc1c(C(=O)O)cn[nH]1	CCc1c(C(=O)O)cn[nH]1	5-ethyl-1H-pyrazole-4-carboxylic acid	5-ethyl-1H-pyrazole-4-carboxylic acid;1007541-72-1;3-ethyl-1H-pyrazole-4-carboxylic acid;3-ETHYL-PYRAZOLE-4-CARBOXYLIC ACID;1H-pyrazole-4-carboxylic acid, 3-ethyl-;SCHEMBL553835;SCHEMBL14822490;DTXSID00629679;MFCD08443864;AKOS000302418;AKOS003672781;AS-50225;BB 0218194;EN300-37227;O11424;AB00995166-01;F8887-5858;Z335447556	140.058577	0.5608799999999998	positive	enammol	pluskal_enammol_5003_B8_id
CLOYJOKTKPMQCH-UHFFFAOYSA-N	CLOYJOKTKPMQCH	CCc1c(C(=O)O)nco1	CCc1c(C(=O)O)nco1	5-Ethyloxazole-4-carboxylic acid	5-Ethyloxazole-4-carboxylic acid;898227-93-5;5-Ethyl-1,3-Oxazole-4-Carboxylic Acid;4-Oxazolecarboxylicacid, 5-ethyl-;SCHEMBL1760311;5-Ethyloxazole-4-carboxylicacid;DTXSID10650898;CLOYJOKTKPMQCH-UHFFFAOYSA-N;YKB22793;MFCD07376158;AKOS010901643;AT12735;BS-35984;EN300-83220;5-Ethyl-1,3-oxazole-4-carboxylic acid x0.1h2o;5-ethyl-1,3-oxazole-4-carboxylic acid, AldrichCPR;F8880-4064;Z838909122	141.042593	0.82578	missing	enammol	pluskal_enammol_5003_B9_id
UFTLCDHPTBFVHE-UHFFFAOYSA-N	UFTLCDHPTBFVHE	O=C1CC(C(=O)O)c2ccccc2N1	O=C1CC(C(=O)O)c2ccccc2N1	2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid	2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid;14179-84-1;2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid;2-Oxo-1,2,3,4-tetrahydro-4-quinolinecarboxylic acid;MFCD02046626;2-Oxo-1,2,3,4-tetrahydro-quinoline-4-carboxylic acid;2-Oxo-1,2,3,4-tetrahydroquinoline-4-carboxylicacid;MLS000078046;4-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-oxo-;ChemDiv2_003397;EC-000.1676;Oprea1_248025;Oprea1_672944;CHEMBL464332;SCHEMBL1843998;DTXSID80343467;HMS1378K09;HMS2401B18;HMS3536I11;STK562668;STL178819;2-hydroxy-3,4-dihydrocinchoninic acid;AKOS000126966;AKOS005488391;AKOS016050889;CCG-200262;BS-13931;SMR000035311;SY080714;BB 0221210;CS-0215571;FT-0684232;EN300-26212;E87246;2-hydroxy-3,4-dihydroquinoline-4-carboxylic acid;SR-01000002350;2-keto-3,4-dihydro-1H-quinoline-4-carboxylic acid;SR-01000002350-2;1,2,3,4-Tetrahydro-2-oxoquinoline-4-carboxylic acid;BRD-A22266113-001-09-3;2-Oxo-1,2,3,4-tetrahydro-4-quinolinecarboxylic acid #;Z221425988	191.058243	0.7616799999999999	positive	enammol	pluskal_enammol_5003_B9_id
UBSCTSBSAAFJLR-UHFFFAOYSA-N	UBSCTSBSAAFJLR	O=C(O)c1cc2c(CCOC2)[nH]1	O=C(O)c1cc2c(CCOC2)[nH]1	1H,4H,6H,7H-pyrano[4,3-b]pyrrole-2-carboxylic acid	1H,4H,6H,7H-pyrano[4,3-b]pyrrole-2-carboxylic acid;1263083-03-9;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylic acid;SCHEMBL13562317;AKOS022712859;AT33910;EN300-128520;1H,4H,6H,7H-pyrano[4,3-b]pyrrole-2-carboxylicacid;Z1416171989	167.058243	0.62147	negative	enammol	pluskal_enammol_5003_B9_id
YXECJUUYOZSIPM-UHFFFAOYSA-N	YXECJUUYOZSIPM	O=C(O)c1c(C(F)F)nc(-c2ccccc2)o1	O=C(O)c1c(C(F)F)nc(-c2ccccc2)o1	1803586-72-2	1803586-72-2;4-(difluoromethyl)-2-phenyl-1,3-oxazole-5-carboxylic acid;AT29311;EN300-173814;4-(difluoromethyl)-2-phenyl-1,3-oxazole-5-carboxylicacid;4-(DIFLUOROMETHYL)-2-PHENYLOXAZOLE-5-CARBOXYLIC ACID	239.0394	2.48796	both	enammol	pluskal_enammol_5003_B9_id
SDZBAXLIHRBNOV-UHFFFAOYSA-N	SDZBAXLIHRBNOV	O=C(O)c1c[nH]c2c1cc(F)cc2	O=C(O)c1c[nH]c2c1cc(F)cc2	5-fluoro-1H-indole-3-carboxylic acid	5-fluoro-1H-indole-3-carboxylic acid;23077-43-2;5-Fluoroindole-3-carboxylic acid;1H-Indole-3-carboxylic acid, 5-fluoro-;MFCD00047171;1H-INDOLE-3-CARBOXYLIC ACID,5-FLUORO;5-Fluoro-indole-3-carboxylic acid;EC-000.1923;SCHEMBL784795;DTXSID10590780;SDZBAXLIHRBNOV-UHFFFAOYSA-N;AKOS005362543;CS-W005342;SB35739;DS-18503;SY058805;FT-0657341;5-fluoroindole-3-carboxylic acid, AldrichCPR;EN300-106949;A816559;J-517549;Z1160903087	179.038257	1.5220699999999998	negative	enammol	pluskal_enammol_5003_B9_id
ZXIAJBNMKHBFHL-HTQZYQBOSA-N	ZXIAJBNMKHBFHL	Cn1ccnc1C1OCCCC1C(=O)O	Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O	AKOS034813943	AKOS034813943;EN300-298608;Z2507038532;rac-(2R,3R)-2-(1-methyl-1H-imidazol-2-yl)oxane-3-carboxylic acid;1969288-59-2	210.100442	0.91769	positive	enammol	pluskal_enammol_5003_B9_id
DZNNIRHFSWTOJH-UHFFFAOYSA-N	DZNNIRHFSWTOJH	Cn1c(C(=O)O)cc(=O)c2ccccc21	Cn1c(C(=O)O)cc(=O)c2ccccc21	1-Methyl-4-oxo-1,4-dihydroquinoline-2-carboxylic acid	1-Methyl-4-oxo-1,4-dihydroquinoline-2-carboxylic acid;35975-54-3;1-methyl-4-oxoquinoline-2-carboxylic acid;1-Methyl-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid;SB68996;CS-0242792;EN300-255353;1-Methyl-4-oxo-1,4-dihydroquinoline-2-carboxylicacid	203.058243	1.6534599999999997	both	enammol	pluskal_enammol_5003_B9_id
JCTPIMMYZXXKLG-UHFFFAOYSA-N	JCTPIMMYZXXKLG	O=C(O)c1coc(-c2ccccc2Cl)n1	O=C(O)c1coc(-c2ccccc2Cl)n1	2-(2-chlorophenyl)-1,3-oxazole-4-carboxylic acid	2-(2-chlorophenyl)-1,3-oxazole-4-carboxylic acid;1247706-41-7;SCHEMBL2862473;AKOS011517405;CS-0232310;EN300-126847;2-(2-chlorophenyl)-1,3-oxazole-4-carboxylicacid;Z969117330	223.003621	2.25847	positive	enammol	pluskal_enammol_5003_B9_id
PGTNGSHENWIMNW-BDAKNGLRSA-N	PGTNGSHENWIMNW	Cn1cc(C2OCCCC2C(=O)O)cn1	Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)cn1	1969288-38-7	1969288-38-7;AKOS034813716;EN300-296107;(2R,3R)-2-(1-methylpyrazol-4-yl)oxane-3-carboxylic acid;(2R,3R)-2-(1-methyl-1H-pyrazol-4-yl)oxane-3-carboxylic acid;rac-(2R,3R)-2-(1-methyl-1H-pyrazol-4-yl)oxane-3-carboxylic acid;(2R,3R)-2-(1-Methyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-3-carboxylic acid;1955499-60-1	210.100442	0.91769	positive	enammol	pluskal_enammol_5003_B10_id
WKIVLYSBCFMIPY-UHFFFAOYSA-N	WKIVLYSBCFMIPY	Cc1cc(=O)c(C(=O)O)cn1C	Cc1cc(=O)c(C(=O)O)cn1C	33821-59-9	33821-59-9;1,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid;1,6-Dimethyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid;1,6-DIMETHYL-4-OXOPYRIDINE-3-CARBOXYLIC ACID;SCHEMBL20524630;DTXSID201200213;MFCD08282525;AKOS006289365;SB53618;LS-09106;CS-0214866;EN300-199991;Z1198177173;1,4-Dihydro-1,6-dimethyl-4-oxo-3-pyridinecarboxylic acid;1,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxylicacid	167.058243	1.1823899999999998	positive	enammol	pluskal_enammol_5003_B10_id
KBWWCYDFHITBFO-UHFFFAOYSA-N	KBWWCYDFHITBFO	O=C(O)c1cc2c(F)cccc2[nH]1	O=C(O)c1cc2c(F)cccc2[nH]1	4-Fluoro-1H-indole-2-carboxylic acid	4-Fluoro-1H-indole-2-carboxylic acid;399-68-8;4-Fluoroindole-2-carboxylic acid;4-Fluoroindole-2-carboxylicacid;MFCD02664471;SCHEMBL3417091;DTXSID80398674;KBWWCYDFHITBFO-UHFFFAOYSA-N;AMY14046;BBL022474;STK504668;4-Fluoro-1H-indole-2-carboxylicacid;AKOS000118388;AC-9838;CS-W005389;FS-3240;SB14982;1H-Indole-2-carboxylic acid, 4-fluoro-;SY059457;BB 0248957;FT-0659506;EN300-15099;A22120;F-5140;4-Fluoro-1H-indole-2-carboxylic acid, AldrichCPR;Z119989618	179.038257	1.52207	negative	enammol	pluskal_enammol_5003_B10_id
ZMKMCMDEDYQECW-UHFFFAOYSA-N	ZMKMCMDEDYQECW	Cc1nc2cc(C)nn2c(C(=O)O)c1	Cc1nc2cc(C)nn2c(C(=O)O)c1	2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid	2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;1011355-87-5;SCHEMBL21201118;MFCD09471033;STK506157;AKOS005169168;LS-03402;CS-0441791;EN300-50393;2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylicacid;Z600502974	191.069477	0.6659999999999999	positive	enammol	pluskal_enammol_5003_B10_id
OZGSJCVAEWACOE-UHFFFAOYSA-N	OZGSJCVAEWACOE	O=C(O)c1c(-n2cncn2)ccc(Cl)c1	O=C(O)c1c(-n2cncn2)ccc(Cl)c1	5-CHLORO-2-(1H-1,2,4-TRIAZOL-1-YL)BENZOIC ACID	5-CHLORO-2-(1H-1,2,4-TRIAZOL-1-YL)BENZOIC ACID;629655-19-2;5-CHLORO-2-(1,2,4-TRIAZOL-1-YL)BENZOIC ACID;SCHEMBL6929488;Benzoic acid, 5-chloro-2-(1H-1,2,4-triazol-1-yl)-;DTXSID90701711;OZGSJCVAEWACOE-UHFFFAOYSA-N;AKOS005264298;AB63979;CS-0210103;EN300-260829;benzoic acid,5-chloro-2-(1h-1,2,4-triazol-1-yl)-;Z838078150;5-CHLORO-2-(1H-1,2,4-TRIAZOL-1-YL)BENZOICACID	223.014854	1.3741800000000002	both	enammol	pluskal_enammol_5003_B10_id
DRCROMDBZGXPTP-UHFFFAOYSA-N	DRCROMDBZGXPTP	O=C(O)Cc1coc(-c2cc(F)c(F)cc2)n1	O=C(O)Cc1coc(-c2cc(F)c(F)cc2)n1	2-[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]acetic acid	2-[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]acetic acid;1311316-26-3;DTXSID401253032;AKOS022629947;EN300-79401;4-Oxazoleacetic acid, 2-(3,4-difluorophenyl)-;2-[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]aceticacid;Z1210848511	239.0394	1.81217	both	enammol	pluskal_enammol_5003_B10_id
NWNVQKMMXJLWEE-UHFFFAOYSA-N	NWNVQKMMXJLWEE	COc1nc(C(=O)O)cc2ccccc12	COc1nc(C(=O)O)cc2ccccc12	1-methoxyisoquinoline-3-carboxylic acid	1-methoxyisoquinoline-3-carboxylic acid;1094553-95-3;SCHEMBL15020082;1-methoxyisoquinoline-3-carboxylicacid;AKOS008124459;CS-0216714;FT-0714206;EN300-55497;F70602;Z385466326	203.058243	0.99606	positive	enammol	pluskal_enammol_5003_B10_id
KIJGYTNIFKJHJQ-UHFFFAOYSA-N	KIJGYTNIFKJHJQ	O=C(O)CCn1cncn1	O=C(O)CCn1cncn1	3-(1H-1,2,4-Triazol-1-yl)propanoic acid	3-(1H-1,2,4-Triazol-1-yl)propanoic acid;76686-84-5;3-(1,2,4-triazol-1-yl)propanoic acid;3-[1,2,4]Triazol-1-yl-propionic acid;MFCD02932735;1H-1,2,4-Triazole-1-propanoic acid;3-(1,2,4-triazolyl)propanoic acid;EC-000.1979;SCHEMBL7197057;CHEMBL3133888;DTXSID20340591;2-(2-Methoxyphenoxy)ethylchloride;BCP18144;BBL010699;STK723958;AKOS000263942;PS-5885;SDCCGMLS-0065736.P001;AC-14370;SY080705;1-Propanoic acid, 1H-1,2,4-triazolyl-;1H-[1,2,4]TRIAZOLE-1-propanoic acid;3-(1,2,4-triazol-1-yl)-propionic acid;3-(1H-1,2,4-Triazol-1-yl)propanoicacid;3-(1h-1,2,4-triazol-1-yl)propionic acid;BB 0219192;CS-0071091;FT-0641601;EN300-26147;VU0421894-2;3-(1H-1,2,4-Triazol-1-yl)propanoic acid #;A838795;3-(1H-1,2,4-Triazol-1-yl)propanoic acid, AldrichCPR;F3083-0333;Z220616946	141.053826	-0.2471999999999998	both	enammol	pluskal_enammol_5003_B10_id
VBRSOOMRMSCZFC-UHFFFAOYSA-N	VBRSOOMRMSCZFC	O=C(O)c1c2NCCCn2nc1	O=C(O)c1c2NCCCn2nc1	4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid	4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1016703-62-0;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid;SCHEMBL9869341;AKOS000161055;AT12743;EN300-49573;AB01007145-01;4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylicacid	167.069477	-0.0384200000000003	positive	enammol	pluskal_enammol_5003_B11_id
HOZYZKCJNAKAIR-UHFFFAOYSA-N	HOZYZKCJNAKAIR	Cn1[nH]cc(C(=O)O)c1=O	Cn1[nH]cc(C(=O)O)c1=O	5-hydroxy-1-methyl-1H-pyrazole-4-carboxylic acid	5-hydroxy-1-methyl-1H-pyrazole-4-carboxylic acid;1255352-25-0;SCHEMBL7722135;AKOS019061933;AT14052;CS-0300513;EN300-120893;5-hydroxy-1-methyl-1H-pyrazole-4-carboxylicacid;Z1416168960	142.037842	0.25678	both	enammol	pluskal_enammol_5003_B11_id
PXOHWNBANPFVKI-UHFFFAOYSA-N	PXOHWNBANPFVKI	O=C(O)c1c(C(F)F)n(-c2ccccc2)nn1	O=C(O)c1c(C(F)F)n(-c2ccccc2)nn1	5-(difluoromethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid	5-(difluoromethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid;1909306-03-1;5-(difluoromethyl)-1-phenyltriazole-4-carboxylic acid;AKOS033920415;EN300-257106;Z2350946826;5-(difluoromethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylicacid	239.050633	1.60367	negative	enammol	pluskal_enammol_5003_B11_id
RDCCTSJRSSJAFO-UHFFFAOYSA-N	RDCCTSJRSSJAFO	O=C(O)c1c[nH]c2c1c(F)ccc2	O=C(O)c1c[nH]c2c1c(F)ccc2	4-FLUORO-1H-INDOLE-3-CARBOXYLIC ACID	4-FLUORO-1H-INDOLE-3-CARBOXYLIC ACID;23077-42-1;4-Fluoroindole-3-carboxylic acid;1H-Indole-3-carboxylic acid, 4-fluoro-;MFCD09954941;4-Fluoro-1H-indole-3-carboxylicacid;SCHEMBL2034897;AMY7797;DTXSID40651656;RDCCTSJRSSJAFO-UHFFFAOYSA-N;4-fluoro-indole-3-carboxylic acid;AKOS006313825;SB35738;AS-32981;SY046829;CS-0103510;FT-0725334;EN300-119578;A847121;J-515406;Z1198266510;4-Fluoroindole-3-carboxylic acid1H-Indole-3-carboxylic acid, 4-fluoro-	179.038257	1.5220699999999998	both	enammol	pluskal_enammol_5003_B11_id
IUOGIYMKNMIJDD-UHFFFAOYSA-N	IUOGIYMKNMIJDD	O=C(O)c1cnnn1-c1ccccc1Cl	O=C(O)c1cnnn1-c1ccccc1Cl	1-(2-chlorophenyl)-1H-1,2,3-triazole-5-carboxylic acid	1-(2-chlorophenyl)-1H-1,2,3-triazole-5-carboxylic acid;101870-66-0;3-(2-chlorophenyl)triazole-4-carboxylic acid;BEA87066;AKOS002675777;CS-0252108;EN300-58999;1-(2-chlorophenyl)-1H-1,2,3-triazole-5-carboxylicacid;F2121-0130;Z445227686	223.014854	1.37418	both	enammol	pluskal_enammol_5003_B11_id
DMKDYSIOZORCEB-UHFFFAOYSA-N	DMKDYSIOZORCEB	Cc1c(C(=O)O)sc(C(F)(F)F)n1	Cc1c(C(=O)O)sc(C(F)(F)F)n1	126889-06-3	126889-06-3;4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic Acid;4-METHYL-2-TRIFLUOROMETHYL-THIAZOLE-5-CARBOXYLIC ACID;MFCD11865282;4-Methyl-2-(trifluoromethyl)thiazole-5-carboxylic acid;SCHEMBL9643792;BFA88906;AKOS016389269;CS-0239784;EN300-218908;F81877;2-trifluoromethyl-4-methylthiazole-5-carboxylic acid;Z1269198880;4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxylicAcid	210.991484	2.00439	negative	enammol	pluskal_enammol_5003_B11_id
QHISGBCCUGZEEN-UHFFFAOYSA-N	QHISGBCCUGZEEN	Cc1ccc(-c2noc(C(=O)O)c2)cc1	Cc1ccc(-c2noc(C(=O)O)c2)cc1	3-(4-methylphenyl)isoxazole-5-carboxylic acid	3-(4-methylphenyl)isoxazole-5-carboxylic acid;134378-95-3;3-(4-methylphenyl)-1,2-oxazole-5-carboxylic acid;3-p-Tolylisoxazole-5-carboxylic acid;SCHEMBL8880032;QHISGBCCUGZEEN-UHFFFAOYSA-N;AKOS008119675;CS-0247441;EN300-36616;3-(4 -methylphenyl) isoxazole-5-carboxylic acid;3-(4-methylphenyl)-1,2-oxazole-5-carboxylicacid;J-006528;Z367654540	203.058243	1.85878	negative	enammol	pluskal_enammol_5003_B11_id
IOVXRMSVGNLWGP-UHFFFAOYSA-N	IOVXRMSVGNLWGP	Cc1nn(CC(=O)O)c2c1cccn2	Cc1nn(CC(=O)O)c2c1cccn2	937605-63-5	937605-63-5;(3-METHYL-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL)ACETIC ACID;2-(3-Methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-(3-methylpyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-{3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid;MFCD08696712;STL411799;AKOS000314298;EN300-92360;2-(3-Methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)aceticacid;Z1198181440	191.069477	0.3411900000000002	positive	enammol	pluskal_enammol_5003_B11_id
KUALFDWTRJTESG-UHFFFAOYSA-N	KUALFDWTRJTESG	Cc1cccc(=O)n1CC(C)(O)C(=O)O	Cc1cccc(=O)n1CC(C)(O)C(=O)O	2-hydroxy-2-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid	2-hydroxy-2-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid;1339200-28-0;2-hydroxy-2-methyl-3-(2-methyl-6-oxopyridin-1-yl)propanoic acid;AKOS013795509;CS-0238128;EN300-190353;2-hydroxy-2-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoicacid	211.084458	0.8375000000000001	both	enammol	pluskal_enammol_5003_B12_id
PGJUXVGLUCTBMN-UHFFFAOYSA-N	PGJUXVGLUCTBMN	Cn1c(C(=O)O)c[nH]c1=O	Cn1c(C(=O)O)c[nH]c1=O	3-Methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid	3-Methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid;17245-60-2;3-methyl-2-oxo-1H-imidazole-4-carboxylic acid;2-HYDROXY-1-METHYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID;SCHEMBL17450552;SCHEMBL19243050;DTXSID80670220;MFCD14586338;AKOS006354333;BF-0008;CS-0448243;FT-0682916;EN300-260284;W11944;A927349;J-512842;3-Methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylicacid	142.037842	0.2567799999999998	both	enammol	pluskal_enammol_5003_B12_id
MCSYBSHTCWIUPD-UHFFFAOYSA-N	MCSYBSHTCWIUPD	Cn1cc(-c2c[nH]cc2C(=O)O)cn1	Cn1cc(-c2c[nH]cc2C(=O)O)cn1	4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylic acid	4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylic acid;1152964-22-1;4-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxylic acid;CWB96422;AKOS009459802;EN300-153202;4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxylicacid	191.069477	0.6786699999999999	positive	enammol	pluskal_enammol_5003_B12_id
YXPYIZUQEDQMPS-UHFFFAOYSA-N	YXPYIZUQEDQMPS	COc1cc2c(cc1)nc(C(=O)O)cc2	COc1cc2c(cc1)nc(C(=O)O)cc2	6-methoxyquinoline-2-carboxylic Acid	6-methoxyquinoline-2-carboxylic Acid;75433-99-7;6-methoxy-quinoline-2-carboxylic acid;MFCD08444483;2-Carboxy-6-methoxyquinoline;SCHEMBL1993328;DTXSID90457948;YXPYIZUQEDQMPS-UHFFFAOYSA-N;AKOS009102853;AB45269;AC-18565;BS-14007;SY019488;6-METHOXY-2-QUINOLINECARBOXYLIC ACID;CS-0037186;FT-0692905;EN300-25715;A923204;Z217164384	203.058243	0.99606	positive	enammol	pluskal_enammol_5003_B12_id
ISDXXBVYCIDTIV-UHFFFAOYSA-N	ISDXXBVYCIDTIV	CNC(=O)c1cc(C(=O)O)ccc1	CNC(=O)c1cc(C(=O)O)ccc1	3-(methylcarbamoyl)benzoic Acid	3-(methylcarbamoyl)benzoic Acid;23754-43-0;Benzoic acid, 3-[(methylamino)carbonyl]-;N-methyl-isophthalamic acid;3-(methylcarbamoyl)benzoicAcid;SCHEMBL1200585;DTXSID90452958;ISDXXBVYCIDTIV-UHFFFAOYSA-N;MFCD12173484;AKOS008131971;SY196550;EN300-90489;Z425331720	179.058243	0.6349799999999999	both	enammol	pluskal_enammol_5003_B12_id
BXIOLEMWRZEERI-UHFFFAOYSA-N	BXIOLEMWRZEERI	O=C(O)c1cn(C2CCC2)nn1	O=C(O)c1cn(C2CCC2)nn1	1-cyclobutyl-1H-1,2,3-triazole-4-carboxylic acid	1-cyclobutyl-1H-1,2,3-triazole-4-carboxylic acid;1780695-35-3;1-cyclobutyltriazole-4-carboxylic acid;AKOS024053781;EN300-261602;1-cyclobutyl-1H-1,2,3-triazole-4-carboxylicacid;F1908-3120;Z2418194212	167.069477	0.64659	positive	enammol	pluskal_enammol_5003_B12_id
OVGSNJOPTZYJNZ-UHFFFAOYSA-N	OVGSNJOPTZYJNZ	O=C(O)c1cn(-c2ccc(Cl)cc2)nn1	O=C(O)c1cn(-c2ccc(Cl)cc2)nn1	1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid;113934-32-0;1-(4-chlorophenyl)triazole-4-carboxylic acid;SCHEMBL11902351;OVGSNJOPTZYJNZ-UHFFFAOYSA-N;MFCD10686821;AKOS008110472;AB56452;LS-11669;CS-0247212;EN300-36013;1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylicacid;Z336085820;1-(4-Chloro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid	223.014854	1.3741799999999995	positive	enammol	pluskal_enammol_5003_B12_id
BFTUMUGHPYXIAV-UHFFFAOYSA-N	BFTUMUGHPYXIAV	Cc1c(C(=O)O)nnn1-c1cc(F)c(F)cc1	Cc1c(C(=O)O)nnn1-c1cc(F)c(F)cc1	1152513-29-5	1152513-29-5;1-(3,4-difluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylic acid;CWB51329;AKOS009310728;EN300-258225;Z381397906;1-(3,4-difluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid	239.050633	1.25269	positive	enammol	pluskal_enammol_5003_B12_id
XGJLPEDJGWACIX-UHFFFAOYSA-N	XGJLPEDJGWACIX	O=C(O)C1CCc2nncn2C1	O=C(O)C1CCc2nncn2C1	1035841-07-6	1035841-07-6;5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;SCHEMBL17338866;DTXSID10649181;MFCD09701670;STK502712;AKOS000321539;AKOS016342051;BS-13688;BB 0240387;CS-0311894;EN300-51350;A926967;Z653099860	167.069477	-0.1296100000000002	both	enammol	pluskal_enammol_5003_B13_id
HATZVAJENPPLIW-UHFFFAOYSA-N	HATZVAJENPPLIW	O=C(O)CC1=CCOCC1	O=C(O)CC1=CCOCC1	2-(3,6-dihydro-2H-pyran-4-yl)acetic acid	2-(3,6-dihydro-2H-pyran-4-yl)acetic acid;632328-42-8;SCHEMBL13139965;AKOS006376708;2-(3,6-dihydro-2H-pyran-4-yl)aceticacid;CS-0119899;EN300-220222;Z1205495477	142.062994	0.8078000000000001	missing	enammol	pluskal_enammol_5003_B13_id
GNQUJNVVPIWUBU-UHFFFAOYSA-N	GNQUJNVVPIWUBU	O=C(O)c1c(C(F)F)n(-c2ccncc2)nc1	O=C(O)c1c(C(F)F)n(-c2ccncc2)nc1	5-(difluoromethyl)-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid	5-(difluoromethyl)-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid;1275366-39-6;5-(difluoromethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid;SCHEMBL23510284;GNQUJNVVPIWUBU-UHFFFAOYSA-N;AKOS006139509;CS-0237625;EN300-185785;Z1033285326;5-(difluoromethyl)-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylicacid	239.050633	1.60367	both	enammol	pluskal_enammol_5003_B13_id
SMAQTXRPPCAWTK-UHFFFAOYSA-N	SMAQTXRPPCAWTK	O=C(O)Cn1ccc2ccccc2c1=O	O=C(O)Cn1ccc2ccccc2c1=O	2-(1-OXOISOQUINOLIN-2(1H)-YL)ACETIC ACID	2-(1-OXOISOQUINOLIN-2(1H)-YL)ACETIC ACID;59139-93-4;2-(1-oxoisoquinolin-2-yl)acetic acid;(1-oxoisoquinolin-2(1H)-yl)acetic acid;2(1H)-isoquinolineacetic acid, 1-oxo-;2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetic acid;MFCD14551171;2-[1-Oxoisoquinolin-2(1H)-yl]acetic Acid;(1-Oxo-1H-isoquinolin-2-yl)-acetic acid;SCHEMBL10203523;DTXSID20348870;SMAQTXRPPCAWTK-UHFFFAOYSA-N;AKOS017558815;DS-5601;SY115146;CS-0155965;FT-0739252;C75761;EN300-188561;2-(1-OXOISOQUINOLIN-2(1H)-YL)ACETICACID;InChI=1/C11H9NO3/c13-10(14)7-12-6-5-8-3-1-2-4-9(8)11(12)15/h1-6H,7H2,(H,13,14	203.058243	1.55757	both	enammol	pluskal_enammol_5003_B13_id
PNSWVYDJOLOGSG-UHFFFAOYSA-N	PNSWVYDJOLOGSG	Cc1cc(=O)n(CC(C)(O)C(=O)O)cc1	Cc1cc(=O)n(CC(C)(O)C(=O)O)cc1	1338977-53-9	1338977-53-9;2-hydroxy-2-methyl-3-(4-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid;2-hydroxy-2-methyl-3-(4-methyl-2-oxopyridin-1-yl)propanoic acid;AKOS013796600;EN300-188915;2-hydroxy-2-methyl-3-(4-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoicacid	211.084458	0.8375	both	enammol	pluskal_enammol_5003_B13_id
WTEIFYMIOHDHRC-UHFFFAOYSA-N	WTEIFYMIOHDHRC	O=C(O)c1cn(C2CC2)c(=O)cc1	O=C(O)c1cn(C2CC2)c(=O)cc1	1-cyclopropyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-cyclopropyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid;677762-57-1;1-CYCLOPROPYL-6-OXOPYRIDINE-3-CARBOXYLIC ACID;1-Cyclopropyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid;SCHEMBL3160335;DTXSID30619447;CCB76257;AKOS009159262;AT13796;SB54667;CS-0243779;EN300-268291;Z854062396;1-cyclopropyl-6-oxo-1,6-dihydropyridine-3-carboxylicacid	179.058243	1.72658	positive	enammol	pluskal_enammol_5003_B13_id
KICZOAAIQKXMFG-UHFFFAOYSA-N	KICZOAAIQKXMFG	Cc1cc2c(nc1)n(CC(=O)O)nc2	Cc1cc2c(nc1)n(CC(=O)O)nc2	1160246-25-2	1160246-25-2;(5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-(5-Methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-{5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid;2-(5-methylpyrazolo[3,4-b]pyridin-1-yl)acetic acid;DTXSID101230899;MFCD11215382;STK510284;AKOS005169148;CS-0264258;EN300-92479;5-Methyl-1H-pyrazolo[3,4-b]pyridine-1-acetic acid;2-(5-Methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)aceticacid;Z1198317053	191.069477	0.3411899999999999	positive	enammol	pluskal_enammol_5003_B13_id
QWXLTZQRYJBZQT-UHFFFAOYSA-N	QWXLTZQRYJBZQT	O=C(O)CC1Sc2ccccc2NC1=O	O=C(O)CC1Sc2ccccc2NC1=O	6270-74-2	6270-74-2;(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid;2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetic acid;2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid;2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid;NSC35807;CHEMBL37400;3,4-Dihydro-3-oxo-2H-(1,4)-benzothiazin-2-ylacetic acid;MFCD00087524;3-Oxo-3,4-dihydro-2H-1,4-benzothiazine-2-acetic acid;Cambridge id 5218945;Oprea1_321982;Oprea1_597655;CBDivE_007767;MLS000104250;IFLab1_000585;SCHEMBL4328755;2H-1,4-Benzothiazine-2-acetic acid, 3,4-dihydro-3-oxo-;3,4-Dihydro-3-oxo-2H-(1,4)benzothiazin-2-ylacetic acid;DTXSID60284122;HMS1413K13;HMS2300O20;BBL028184;BDBM50141393;NSC-35807;STK396783;STK938707;AKOS000271820;AKOS005669775;AKOS016041492;CCG-246150;SDCCGMLS-0025694.P002;SDCCGMLS-0025694.P003;IDI1_008804;SMR000054185;CS-0094332;FT-0713425;O0504;EN300-08260;T72730;AB00075649-01;(3-hydroxy-2H-1,4-benzothiazin-2-yl)acetic acid;4W-0274;A868388;AG-227/30750006;SR-01000388366;SR-01000388366-1;Z56968775;F0125-1781;(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-2-YL)ACETICACID;2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)aceticacid	223.030314	1.08548	negative	enammol	pluskal_enammol_5003_B13_id
GOBCNYSBQFAPOI-UHFFFAOYSA-N	GOBCNYSBQFAPOI	O=C(O)c1cc2c(CCC2)[nH]c1=O	O=C(O)c1cc2c(CCC2)[nH]c1=O	115122-63-9	115122-63-9;2-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxylic acid;2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid;2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid;2-Oxo-2,5,6,7-tetrahydro-1H-[1]pyrindine-3-carboxylic acid;2-Hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylicacid;SCHEMBL17780916;SCHEMBL20619534;DTXSID80424447;2-hydroxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid;HMS1702E02;BBL032505;MFCD07801152;MFCD15071120;STK392476;STL146758;AKOS000271847;AKOS005747127;AS-72603;SY041998;BB 0219163;CS-0145185;FT-0757535;EN300-41470;A893939;F2130-0026;2-oxo-1,5,6,7-tetrahydro-cyclopenta[b]pyridine-3-carboxylic acid	179.058243	1.2975599999999998	both	enammol	pluskal_enammol_5003_B14_id
CDQDQBOILOQEQG-UHFFFAOYSA-N	CDQDQBOILOQEQG	Cc1nc2ccnn2c(C)c1C(=O)O	Cc1nc2ccnn2c(C)c1C(=O)O	5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid	5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;933715-04-9;AKOS024066077;CS-0224685;EN300-120467;5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylicacid;Z1526685031	191.069477	0.6659999999999999	both	enammol	pluskal_enammol_5003_B14_id
JLTWTIZTEXPRTI-UHFFFAOYSA-N	JLTWTIZTEXPRTI	O=C(O)CN1C(=O)CSc2ccccc21	O=C(O)CN1C(=O)CSc2ccccc21	100637-60-3	100637-60-3;(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetic acid;4-(Carboxymethyl)-2H-1,4-benzothiazin-3(4H)-one;2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid;(2,3-Dihydro-3-oxo-4H-1,4-benzothiazin-4-yl)acetic acid;2-(3-Oxo-2H-benzo[b][1,4]thiazin-4(3H)-yl)acetic acid;2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetic acid;4H-1,4-Benzothiazine-4-acetic acid, 2,3-dihydro-3-oxo-;2-(3-Oxo-2,3-dihydro-4H-benzo[b][1,4]thiazin-4-yl)acetic acid;SMR000014239;TimTec1_007302;MLS000033392;SCHEMBL4971618;CHEMBL1822229;(3-Oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-acetic acid;DTXSID90349415;JLTWTIZTEXPRTI-UHFFFAOYSA-N;HMS1554L20;HMS2373N09;(3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL)ACETICACID;MFCD00665896;AKOS000104297;PS-4530;EN300-13027;AB00408724-05;A897381;J-501233;Z89270869;(3-oxo-2,3-dihydrobenzo[1,4]thiazin-4-yl)acetic acid;4H-1,4-Benzothiazine-4-aceticacid,2,3-dihydro-3-oxo-;2-(3-Oxo-2H-benzo[b][1,4]thiazin-4(3H)-yl)aceticacid;(3-Oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetic acid, AldrichCPR	223.030314	0.7212800000000004	negative	enammol	pluskal_enammol_5003_B14_id
ZUCWOWQTTVMESP-UHFFFAOYSA-N	ZUCWOWQTTVMESP	O=C(O)CNC(=O)c1cc2c(CCCC2)s1	O=C(O)CNC(=O)c1cc2c(CCCC2)s1	2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)acetic acid	2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)acetic acid;1019127-35-5;2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetic acid;AKOS000209456;CS-0256859;EN300-65452;Z85887019;2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)aceticacid;2-[(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)formamido]acetic acid	239.061614	1.27717	both	enammol	pluskal_enammol_5003_B14_id
JFLODICQTNGUOG-UHFFFAOYSA-N	JFLODICQTNGUOG	O=C(O)C1CC12CCOC2	O=C(O)C1CC12CCOC2	5-oxaspiro[2.4]heptane-1-carboxylic acid	5-oxaspiro[2.4]heptane-1-carboxylic acid;1461705-13-4;5-oxaspiro[2.4]heptane-2-carboxylic acid;5-oxaspiro[2.4]heptane-1-carboxylicacid;SCHEMBL18983664;MFCD18333861;AKOS012637742;SB12677;AS-32888;CS-0184851;EN300-136889;A927874;Z1124555735	142.062994	0.4976	missing	enammol	pluskal_enammol_5003_B14_id
AJEBWVIODHBWMC-UHFFFAOYSA-N	AJEBWVIODHBWMC	O=C(O)C1CCCN1C(=O)C1CCCC1	O=C(O)C1CCCN1C(=O)C1CCCC1	1417985-23-9	1417985-23-9;1-cyclopentanecarbonylpyrrolidine-2-carboxylic acid;1-(Cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid;1-(CYCLOPENTYLCARBONYL)PROLINE;(Cyclopentanecarbonyl)proline;SCHEMBL14484393;AJEBWVIODHBWMC-UHFFFAOYSA-N;1-(CYCLOPENTYLCARBONYL)PYRROLIDINE-2-CARBOXYLIC ACID;MFCD00522584;AKOS000131005;AKOS017271945;LS-10602;CS-0446232;EN300-71273;1-(Cyclopentanecarbonyl)pyrrolidine-2-carboxylicacid;Z85891042	211.120843	1.2521999999999998	both	enammol	pluskal_enammol_5003_B14_id
GERMDLFSDXDXAV-UHFFFAOYSA-N	GERMDLFSDXDXAV	CN(C)c1nnc(C(=O)O)cc1	CN(C)c1nnc(C(=O)O)cc1	6-(dimethylamino)pyridazine-3-carboxylic acid	6-(dimethylamino)pyridazine-3-carboxylic acid;1092297-91-0;SCHEMBL11508947;DTXSID701253005;AKOS008141687;6-(dimethylamino)pyridazine-3-carboxylicacid;6-(Dimethylamino)-3-pyridazinecarboxylic acid;EN300-68462;F8881-1855;Z502339072	167.069477	-0.1945200000000003	positive	enammol	pluskal_enammol_5003_B14_id
SXFIXVKLRFTKOH-UHFFFAOYSA-N	SXFIXVKLRFTKOH	O=C(O)Cc1cc2ccccc2c(=O)[nH]1	O=C(O)Cc1cc2ccccc2c(=O)[nH]1	2-(1-oxo-1,2-dihydroisoquinolin-3-yl)acetic acid	2-(1-oxo-1,2-dihydroisoquinolin-3-yl)acetic acid;69391-35-1;2-(1-oxo-2H-isoquinolin-3-yl)acetic acid;SCHEMBL11665601;AKOS024018164;EN300-247157;F84325;2-(1-oxo-1,2-dihydroisoquinolin-3-yl)aceticacid;Z1509046220	203.058243	1.5719599999999998	positive	enammol	pluskal_enammol_5003_B14_id
RGDPZMQZWZMONQ-UHFFFAOYSA-N	RGDPZMQZWZMONQ	CC(=O)Nc1cccc(C(=O)O)c1	CC(=O)Nc1cccc(C(=O)O)c1	3-Acetamidobenzoic acid	3-Acetamidobenzoic acid;587-48-4;3-(Acetylamino)benzoic acid;3-acetylaminobenzoic acid;Benzoic acid, 3-(acetylamino)-;m-Acetylaminobenzoic acid;Benzoic acid, m-acetamido-;N-acetyl-m-aminobenzoic acid;MFCD00013983;NSC 4001;3-Acetylamino-benzoic acid;EINECS 209-600-9;m-Acetamidobenzoic acid;m-Acetylaminobenzoesaure;m-Acetamino benzoic acid;Acetyl-m-aminobenzoic acid;3-(acetamido)benzoic acid;Cambridge id 5128194;Oprea1_345814;Oprea1_558864;SCHEMBL758991;1-Acetylamino-3-carboxybenzene;CHEMBL116095;DTXSID2060418;NSC4001;HMS1578K06;NSC-4001;BBL012035;STK802929;AKOS000104733;BS-3967;SY048682;A0012;CS-0010091;FT-0614854;3-Acetamidobenzoic acid, >=98.0% (HPLC);EN300-18358;D88199;A832007;Z57647063;1-Methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-pyrrole-2-carboxylicacid	179.058243	0.90788	positive	enammol	pluskal_enammol_5003_B15_id
SXFFRRVYLAKLES-UHFFFAOYSA-N	SXFFRRVYLAKLES	Cn1cc(C(=O)O)c(-c2ccncc2)n1	Cn1cc(C(=O)O)c(-c2ccncc2)n1	1-methyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid	1-methyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid;1152510-62-7;1-methyl-3-pyridin-4-ylpyrazole-4-carboxylic acid;CWB51062;AKOS009307514;CS-0251267;EN300-54181;1-methyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylicacid;F8889-3367;Z381389776	203.069477	0.7455699999999998	positive	enammol	pluskal_enammol_5003_B15_id
YFLSBGGTASGZIL-UHFFFAOYSA-N	YFLSBGGTASGZIL	CCn1nnc2c1ccc(C(=O)O)c2	CCn1nnc2c1ccc(C(=O)O)c2	691363-31-2	691363-31-2;1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid;1-Ethyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid;1-ethylbenzotriazole-5-carboxylic Acid;CHEMBL440217;MLS000773826;SCHEMBL6044058;DTXSID80366535;YFLSBGGTASGZIL-UHFFFAOYSA-N;HMS1732G22;HMS2756J17;BDBM50475633;MFCD05270868;AKOS000211023;BS-29276;SMR000364664;CS-0186336;EN300-09521;D82725;Z56346996;1-Ethyl-1H-benzo[d][1,2,3]triazole-5-carboxylicacid	191.069477	0.6662699999999999	positive	enammol	pluskal_enammol_5003_B15_id
CECDPVOEINSAQG-UHFFFAOYSA-N	CECDPVOEINSAQG	O=C(O)C1CSC(c2ccccc2O)=N1	O=C(O)C1CSC(c2ccccc2O)=N1	Dihydroaeruginoic acid	Dihydroaeruginoic acid;49608-51-7;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylic acid;2'-(2-Hydroxyphenyl)-2'-thiazoline-4'-carboxylic acid;CHEBI:104585;HTCA;4-Thiazolecarboxylic acid, 4,5-dihydro-2-(2-hydroxyphenyl)-;ChemDiv2_003477;NSC 128295;CHEMBL8770;SCHEMBL1534272;DTXSID201197921;HMS1378O01;NSC128295;2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidine-4-carboxylic acid;AKOS004911527;NSC-128295;EN300-209566;SR-01000144148;J-007772;SR-01000144148-1;Q27182079;Z1509577581;2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylicacid;4,5-dihydro-2-(2-hydroxyphenyl)-4-thiazolecarboxylic acid	223.030314	0.82168	positive	enammol	pluskal_enammol_5003_B15_id
JXNDLFWQCQNSRP-UHFFFAOYSA-N	JXNDLFWQCQNSRP	O=C(O)C1CC(=O)N(C2CCCCC2)C1	O=C(O)C1CC(=O)N(C2CCCCC2)C1	1-cyclohexyl-5-oxopyrrolidine-3-carboxylic acid	1-cyclohexyl-5-oxopyrrolidine-3-carboxylic acid;6304-56-9;1-Cyclohexyl-5-oxo-pyrrolidine-3-carboxylic acid;MFCD00661183;1-cyclohexyl-5-oxo-3-pyrrolidinecarboxylic acid;NSC42973;Oprea1_868729;SCHEMBL891915;DTXSID60285836;JXNDLFWQCQNSRP-UHFFFAOYSA-N;BBL008657;NSC-42973;STK003999;AKOS000143138;AKOS016040995;BS-4200;CCG-202951;1-cyclohexyl-5-oxopyrrolidine-3-carboxylic;BB 0217905;EN300-33685;1-cyclohexyl-5-oxopyrrolidine-3-carboxylicacid;AN-056/25005945;Z57467251;F1799-0580;1-cyclohexyl-5-oxo-pyrrolidine-3-carboxylic acid, AldrichCPR	211.120843	1.2522	both	enammol	pluskal_enammol_5003_B15_id
ZHQAIBYWBFMHHQ-UHFFFAOYSA-N	ZHQAIBYWBFMHHQ	CC1(CC(=O)O)CCCC1	CC1(CC(=O)O)CCCC1	2-(1-methylcyclopentyl)acetic acid	2-(1-methylcyclopentyl)acetic acid;933-47-1;(1-methylcyclopentyl)acetic acid;SCHEMBL1480296;1-Methyl-cyclopentaneacetic acid;DTXSID70602156;2-(1-methylcyclopentyl)aceticacid;MFCD14529335;AKOS006378249;NS-01097;CS-0239300;EN300-209193;J-504994;Z1205494632	142.09938	2.0414000000000003	missing	enammol	pluskal_enammol_5003_B15_id
CDOZCHNGLKPZLS-UHFFFAOYSA-N	CDOZCHNGLKPZLS	COCc1c(C(=O)O)sc2cccc(F)c12	COCc1c(C(=O)O)sc2cccc(F)c12	4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid	4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid;854357-47-4;C11H9FO3S;MFCD06655917;AKOS000118506;CS-0233690;EN300-13542;Z90660995;4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylicacid	240.025643	2.3471600000000006	negative	enammol	pluskal_enammol_5003_B15_id
QOSQKVPPODILND-UHFFFAOYSA-N	QOSQKVPPODILND	CNc1nc(C)cc(C(=O)O)n1	CNc1nc(C)cc(C(=O)O)n1	6-Methyl-2-(methylamino)pyrimidine-4-carboxylic acid	6-Methyl-2-(methylamino)pyrimidine-4-carboxylic acid;915140-72-6;SCHEMBL1180441;QOSQKVPPODILND-UHFFFAOYSA-N;AKOS022187293;AT18322;SB56049;CS-0238379;EN300-194259;6-Methyl-2-(methylamino)pyrimidine-4-carboxylicacid;6-methyl-2-methylamino-pyrimidine-4-carboxylic acid;Z1255359503	167.069477	0.0348899999999995	positive	enammol	pluskal_enammol_5003_B15_id
PGGUTDRSAKTKPT-UHFFFAOYSA-N	PGGUTDRSAKTKPT	O=C(O)Cn1cc(C2CC2)nn1	O=C(O)Cn1cc(C2CC2)nn1	2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)acetic acid	2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)acetic acid;1394041-88-3;2-(4-cyclopropyltriazol-1-yl)acetic acid;SCHEMBL12985206;PGGUTDRSAKTKPT-UHFFFAOYSA-N;MFCD22375382;AKOS026727369;AS-43174;CS-0308105;EN300-107892;(4-cyclopropyl-1H-1,2,3-triazol-1-yl)acetic acid;2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)aceticacid;Z1416116479	167.069477	0.1853899999999999	positive	enammol	pluskal_enammol_5003_B16_id
LTGYZEGVCXVRLE-UHFFFAOYSA-N	LTGYZEGVCXVRLE	CC1CCCC1CC(=O)O	CC1CCCC1CC(=O)O	2-(2-methylcyclopentyl)acetic Acid	2-(2-methylcyclopentyl)acetic Acid;116530-98-4;(2-Methyl-cyclopentyl)-acetic acid;2-(2-Methylcyclopentyl)aceticacid;SCHEMBL301401;DTXSID80402265;Cyclopentaneacetic acid, 2-methyl-;MFCD06411211;AKOS006229092;(2-METHYL-CYCLOPENTYL)-ACETICACID;CS-0441552;EN300-140200;A1-32388;J-505668;Z1198168867	142.09938	1.8973	missing	enammol	pluskal_enammol_5003_B16_id
WQDZTKMQAIQREA-UHFFFAOYSA-N	WQDZTKMQAIQREA	Cc1ccc(-c2nc(C)c(C(=O)O)s2)o1	Cc1ccc(-c2nc(C)c(C(=O)O)s2)o1	4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxylic acid	4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxylic acid;1087784-62-0;4-methyl-2-(5-methyl-2-furyl)-1,3-thiazole-5-carboxylic acid;AKOS009321339;EN300-39219;AB01007436-01;Z382695530;4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxylicacid	223.030314	2.17399	positive	enammol	pluskal_enammol_5003_B16_id
SRFWIYLEHUULCU-UHFFFAOYSA-N	SRFWIYLEHUULCU	O=C(O)c1cc(=O)[nH]c(C2CC2)c1	O=C(O)c1cc(=O)[nH]c(C2CC2)c1	6-cyclopropyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid	6-cyclopropyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid;150190-28-6;2-cyclopropyl-6-oxo-1H-pyridine-4-carboxylic acid;6-Cyclopropyl-2-oxo-1,2-dihydropyridine-4-carboxylicacid;SCHEMBL17112456;MFCD22065611;AKOS016053224;AKOS019067434;AS-36647;CS-0134681;EN300-141093	179.058243	1.74097	both	enammol	pluskal_enammol_5003_B16_id
RYLWJXSPVCHJTQ-UHFFFAOYSA-N	RYLWJXSPVCHJTQ	O=C(O)c1c(Cl)ccc(N2CCNC2=O)c1	O=C(O)c1c(Cl)ccc(N2CCNC2=O)c1	2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid	2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid;1183424-11-4;AKOS008140214;CS-0263826;EN300-90258;2-chloro-5-(2-oxoimidazolidin-1-yl)benzoicacid;Z594281226	240.03017	1.13248	both	enammol	pluskal_enammol_5003_B16_id
SRXSKSFFMPPQEU-UHFFFAOYSA-N	SRXSKSFFMPPQEU	O=C(O)Cn1cc(-c2ccccc2)nn1	O=C(O)Cn1cc(-c2ccccc2)nn1	2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetic acid	2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetic acid;51720-20-8;(4-PHENYL-[1,2,3]TRIAZOL-1-YL)-ACETIC ACID;2-(4-phenyltriazol-1-yl)acetic Acid;Cambridge id 7088345;Oprea1_349138;SCHEMBL11815716;BCA72020;MFCD02927730;AKOS001624073;CS-0231318;EU-0040234;EN300-107888;2-(4-phenyl-1H-1,2,3-triazol-1-yl)aceticacid;SR-01000451220;SR-01000451220-1;F0913-0722;Z1416116475;(4-Phenyl-1H-1,2,3-triazol-1-yl)acetic acid, AldrichCPR	203.069477	0.64968	both	enammol	pluskal_enammol_5003_B16_id
MQHHRLAORURHHJ-UHFFFAOYSA-N	MQHHRLAORURHHJ	O=C(O)C1CN(C(=O)C2CCCCC2)C1	O=C(O)C1CN(C(=O)C2CCCCC2)C1	1-cyclohexanecarbonylazetidine-3-carboxylic acid	1-cyclohexanecarbonylazetidine-3-carboxylic acid;1342089-18-2;1-(cyclohexanecarbonyl)azetidine-3-carboxylic acid;AKOS013573614;1-cyclohexanecarbonylazetidine-3-carboxylicacid;EN300-250228;A1-30016;Z1217190806	211.120843	1.1097	both	enammol	pluskal_enammol_5003_B16_id
ABCWEWNWAYDITM-UHFFFAOYSA-N	ABCWEWNWAYDITM	Cn1cccc1-c1n[nH]c(C(=O)O)c1	Cn1cccc1-c1n[nH]c(C(=O)O)c1	3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid	3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid;909858-38-4;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid;5-(1-Methyl-1H-pyrrol-2-yl)-2H-pyrazole-3-carboxylic acid;MLS000027259;SMR000014951;SCHEMBL855532;cid_644947;CHEMBL1466940;BDBM44380;DTXSID40349400;HMS2385L15;MFCD06010512;STK954209;AKOS002262863;SB62150;BS-38516;CS-0239996;FT-0724336;EN300-222501;3-(1-methyl-2-pyrrolyl)-1H-pyrazole-5-carboxylic acid;3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylicacid;3-(1-Methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid, AldrichCPR	191.069477	0.6786699999999999	both	enammol	pluskal_enammol_5003_B16_id
FGORNRHVYWLLJE-UHFFFAOYSA-N	FGORNRHVYWLLJE	Cc1cc2cn(CC(=O)O)nc2nc1	Cc1cc2cn(CC(=O)O)nc2nc1	1160246-26-3	1160246-26-3;(5-methyl-2H-pyrazolo[3,4-b]pyridin-2-yl)acetic acid;2-(5-Methyl-2H-pyrazolo[3,4-b]pyridin-2-yl)acetic acid;2-{5-methyl-2H-pyrazolo[3,4-b]pyridin-2-yl}acetic acid;2-(5-methylpyrazolo[3,4-b]pyridin-2-yl)acetic acid;DTXSID901235186;MFCD11215383;STK510285;AKOS005169155;CS-0264272;EN300-92500;5-Methyl-2H-pyrazolo[3,4-b]pyridine-2-acetic acid;2-(5-Methyl-2H-pyrazolo[3,4-b]pyridin-2-yl)aceticacid;Z2106601614	191.069477	0.3411899999999999	both	enammol	pluskal_enammol_5003_B17_id
IBLGUBLXNQGMRR-UHFFFAOYSA-N	IBLGUBLXNQGMRR	Cc1c(C(=O)O)ccc(-n2cncn2)c1	Cc1c(C(=O)O)ccc(-n2cncn2)c1	2-methyl-4-(1H-1,2,4-triazol-1-yl)benzoic acid	2-methyl-4-(1H-1,2,4-triazol-1-yl)benzoic acid;220141-17-3;2-methyl-4-(1,2,4-triazol-1-yl)benzoic acid;SCHEMBL8167427;AKOS008153517;CS-0264048;EN300-91597;2-methyl-4-(1H-1,2,4-triazol-1-yl)benzoicacid;Z959355090	203.069477	0.97449	both	enammol	pluskal_enammol_5003_B17_id
LGECTKJDPJOBJJ-UHFFFAOYSA-N	LGECTKJDPJOBJJ	O=C(O)c1cn(CC2CC2)nn1	O=C(O)c1cn(CC2CC2)nn1	1341761-69-0	1341761-69-0;1-(cyclopropylmethyl)-1H-1,2,3-triazole-4-carboxylic acid;1-(cyclopropylmethyl)triazole-4-carboxylic acid;SCHEMBL19813130;AKOS011338701;EN300-247428;Z931062462;1-(cyclopropylmethyl)-1H-1,2,3-triazole-4-carboxylicacid	167.069477	0.3315899999999998	positive	enammol	pluskal_enammol_5003_B17_id
ZTGRIBGFGIRUEH-UHFFFAOYSA-N	ZTGRIBGFGIRUEH	O=C(O)c1cc(N2CCNC2=O)c(Cl)cc1	O=C(O)c1cc(N2CCNC2=O)c(Cl)cc1	4-chloro-3-(2-oxoimidazolidin-1-yl)benzoic acid	4-chloro-3-(2-oxoimidazolidin-1-yl)benzoic acid;1042623-41-5;AKOS008110339;CS-0264578;EN300-93301;4-chloro-3-(2-oxoimidazolidin-1-yl)benzoicacid;Z336028176	240.03017	1.13248	both	enammol	pluskal_enammol_5003_B17_id
HMLYKNGYKKJNLC-UHFFFAOYSA-N	HMLYKNGYKKJNLC	Cc1cc(C(N)CC(=O)O)ccc1	Cc1cc(C(N)CC(=O)O)ccc1	3-amino-3-(3-methylphenyl)propanoic acid	3-amino-3-(3-methylphenyl)propanoic acid;68208-17-3;3-amino-3-m-tolyl-propionic acid;MFCD01871312;3-amino-3-(3-methyl-phenyl)propionic acid;dl-3-amino-3-(3-methyl-phenyl)-propionic acid;Bionet2_001143;Benzenepropanoic acid, b-amino-3-methyl-, (bR)-;SCHEMBL2858374;3-amino-3-m-tolyl-propionicacid;3-amino-3-m-tolylpropanoic acid;DTXSID10377391;HMLYKNGYKKJNLC-UHFFFAOYSA-N;HMS1367D21;BCP11619;STK501150;AKOS000184531;AKOS016340113;AB10462;AB17753;AB17818;CS-W002861;HY-W002861;SY026386;3-Amino-3-(3-methylphenyl)propionic acid;BB 0249712;FT-0630073;FT-0690417;FT-0772643;EN300-31538;(S)-3-Amino-3-(3-methyl-phenyl)-propionicacid;7R-0654;Z317027260	179.094629	1.3601000000000003	missing	enammol	pluskal_enammol_5003_B17_id
XPLDBTPGLAZMTR-UHFFFAOYSA-N	XPLDBTPGLAZMTR	O=C(O)C1CCC(NC(=O)C2CC2)CC1	O=C(O)C1CCC(NC(=O)C2CC2)CC1	4-cyclopropaneamidocyclohexane-1-carboxylic acid	4-cyclopropaneamidocyclohexane-1-carboxylic acid;1184684-27-2;4-(cyclopropanecarbonylamino)cyclohexane-1-carboxylic acid;4-(Cyclopropanecarboxamido)cyclohexane-1-carboxylic acid;SCHEMBL22629764;AKOS010027753;CS-0237871;EN300-187731;Z565901938	211.120843	1.1559999999999997	both	enammol	pluskal_enammol_5003_B17_id
BXPUDAKSSKGBHP-UHFFFAOYSA-N	BXPUDAKSSKGBHP	CC1CCC(CC(=O)O)C1	CC1CCC(CC(=O)O)C1	2-(3-methylcyclopentyl)acetic acid	2-(3-methylcyclopentyl)acetic acid;63370-69-4;3-Methylcyclopentylethansaure;SCHEMBL2230667;2-(3-methylcyclopentyl)aceticacid;AKOS006376260;EN300-105711;A1-51412;Z1205494179	142.09938	1.8973	missing	enammol	pluskal_enammol_5003_B17_id
YDVDHYNCXQZRMG-UHFFFAOYSA-N	YDVDHYNCXQZRMG	Cc1ccc(-c2nc(CC(=O)O)cs2)o1	Cc1ccc(-c2nc(CC(=O)O)cs2)o1	[2-(5-methyl-2-furyl)-1,3-thiazol-4-yl]acetic acid	[2-(5-methyl-2-furyl)-1,3-thiazol-4-yl]acetic acid;1050885-30-7;2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetic acid;DTXSID201255820;AKOS009252088;CS-0247160;EN300-35844;2-(5-Methyl-2-furanyl)-4-thiazoleacetic acid;Z362020350;2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]aceticacid	223.030314	1.84918	positive	enammol	pluskal_enammol_5003_B17_id
VNRMGIYUWUEYEC-UHFFFAOYSA-N	VNRMGIYUWUEYEC	O=C(O)c1nn(-c2c(F)cc(F)cc2)cc1O	O=C(O)c1nn(-c2c(F)cc(F)cc2)cc1O	1-(2,4-difluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid	1-(2,4-difluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid;1152604-44-8;1-(2,4-difluorophenyl)-4-hydroxypyrazole-3-carboxylic acid;CWB60444;AKOS008122021;EN300-85927;Z381006254;1-(2,4-difluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylicacid	240.034648	0.8471699999999998	negative	enammol	pluskal_enammol_5003_B18_id
XPDAKEOBPKFUAH-UHFFFAOYSA-N	XPDAKEOBPKFUAH	Cc1ccc(C(N)CC(=O)O)cc1	Cc1ccc(C(N)CC(=O)O)cc1	68208-18-4	68208-18-4;3-amino-3-(4-methylphenyl)propanoic acid;3-Amino-3-(4-methylphenyl)propionic acid;DL-3-Amino-3-p-tolyl-propionic acid;3-amino-3-p-tolyl-propionic acid;3-amino-3-(p-tolyl)propionic acid;3-(p-methylphenyl)-dl-beta-alanine;3-Amino-3-p-tolylpropanoic acid;MFCD01863249;(s)-4-methyl-beta-phenylalanine;3-Amino-3-(4-methyl-phenyl)-propionic acid;Oprea1_086603;DL- -(p-Methylphenyl)alanine;SCHEMBL1138613;CHEMBL4165411;DTXSID90369971;3-amino-3(4-tolyl)-propionic acid;3-amino-3-(4-tolyl)propionic acid;DL-3-Amino-3-p-tolylpropionic acid;STK501151;AKOS000201304;AKOS016043238;AB16419;AB88533;AC-5723;CS-W002852;SY016253;BB 0249713;FT-0630335;FT-0694604;EN300-08351;Benzenepropanoic acid, .beta.-amino-4-methyl-;beta-amino-beta-(4-methylphenyl)propionic acid;3-Amino-3-(4-methylphenyl)propionic acid, 97%;dl-3-amino-3-(4-methyl-phenyl)-propionic acid;6R-0630;J-502200;J-502438;Z56912034;Ethyl 2-(3-cyanopropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate	179.094629	1.3601	missing	enammol	pluskal_enammol_5003_B18_id
LPFHJSPWVVGCID-UHFFFAOYSA-N	LPFHJSPWVVGCID	O=C1CCSc2c(cc(C(=O)O)cc2)N1	O=C1CCSc2c(cc(C(=O)O)cc2)N1	4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic acid	4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic acid;790681-57-1;4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid;1,5-Benzothiazepine-7-carboxylic acid, 2,3,4,5-tetrahydro-4-oxo-;SCHEMBL5311151;MFCD06358629;AKOS008967681;WAY-636295;CS-0222398;EN300-11104;Z57033906;4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylicacid;4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic acid, AldrichCPR	223.030314	1.2757699999999998	both	enammol	pluskal_enammol_5003_B18_id
QLYIBBOHIXNWJP-UHFFFAOYSA-N	QLYIBBOHIXNWJP	Cc1ccc(-n2cc(C(=O)O)nn2)cc1	Cc1ccc(-n2cc(C(=O)O)nn2)cc1	1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;113934-31-9;1-(4-methylphenyl)triazole-4-carboxylic acid;SCHEMBL3477570;HMS3436E01;MFCD10696374;STL124146;AKOS005208104;AB57182;BS-4130;CCG-276325;BB 0242685;EN300-36012;1-p-Tolyl-1H-[1,2,3]triazole-4-carboxylic acid;1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylicacid;F3382-7924;Z336085764	203.069477	0.97449	positive	enammol	pluskal_enammol_5003_B18_id
BPSLZWSRHTULGU-LURJTMIESA-N	BPSLZWSRHTULGU	CN1CCCCC1C(=O)O	CN1CCCC[C@H]1C(=O)O	(S)-1-Methylpiperidine-2-carboxylic acid	(S)-1-Methylpiperidine-2-carboxylic acid;41447-18-1;(2S)-1-methylpiperidine-2-carboxylic acid;MePip;MFCD19228347;N-Methyl-L-pipecolic acid;SCHEMBL2737878;BPSLZWSRHTULGU-LURJTMIESA-N;DTXSID101312178;AMY16310;AKOS006377446;CS-W021154;DS-7130;(S)-1-Methylpiperidine-2-carboxylicacid;(S)-1-methyl-2-Piperidinecarboxylic acid;(5)-1-methyl-piperidine-2-carboxylic acid;(S)-1-methyl-piperidine-2-carboxylic acid;EN300-97927;Y13554;A873055;Z1205494199	143.094629	0.5552999999999999	positive	enammol	pluskal_enammol_5003_B18_id
WKLMMGOQPSMWRH-UHFFFAOYSA-N	WKLMMGOQPSMWRH	Nc1nc(C(=O)O)c(C(F)(F)F)s1	Nc1nc(C(=O)O)c(C(F)(F)F)s1	1086380-23-5	1086380-23-5;2-Amino-5-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid;2-Amino-5-(trifluoromethyl)thiazole-4-carboxylic acid;2-Amino-5-(trifluoromethyl)-4-thiazolecarboxylic Acid;WKLMMGOQPSMWRH-UHFFFAOYSA-N;SCHEMBL20588456;MFCD09991770;AKOS025148641;AT24849;SY198221;TS-00431;CS-0440571;EN300-217307;2-Amino-5-(trifluoromethyl)thiazole-4-carboxylicacid;Z1269231666	211.986733	0.9522700000000004	both	enammol	pluskal_enammol_5003_B18_id
WREUYWYKNQHWFL-UHFFFAOYSA-N	WREUYWYKNQHWFL	CN1CC(CC(=O)O)c2ccccc21	CN1CC(CC(=O)O)c2ccccc21	2-(1-methyl-2,3-dihydro-1H-indol-3-yl)acetic acid	2-(1-methyl-2,3-dihydro-1H-indol-3-yl)acetic acid;764591-64-2;2-(1-methyl-2,3-dihydroindol-3-yl)acetic acid;AKOS004123060;AKOS022475316;EN300-43579;(1-Methyl-2,3-dihydro-1H-indol-3-yl)acetic acid;2-(1-methyl-2,3-dihydro-1H-indol-3-yl)aceticacid;Z336080858	191.094629	1.25938	positive	enammol	pluskal_enammol_5003_B18_id
MXRNPVMRVMPJGU-UHFFFAOYSA-N	MXRNPVMRVMPJGU	CC(C)Cc1c[nH]c(C(=O)O)c1	CC(C)Cc1c[nH]c(C(=O)O)c1	4-(2-methylpropyl)-1H-pyrrole-2-carboxylic acid	4-(2-methylpropyl)-1H-pyrrole-2-carboxylic acid;147433-59-8;AKOS024053896;EN300-252145;4-(2-methylpropyl)-1H-pyrrole-2-carboxylicacid;Z1262546150	167.094629	1.80198	positive	enammol	pluskal_enammol_5003_B18_id
KDOXMLTXESQYSR-UHFFFAOYSA-N	KDOXMLTXESQYSR	O=C(O)C1CCOc2c1cc(Cl)cc2	O=C(O)C1CCOc2c1cc(Cl)cc2	76301-94-5	76301-94-5;6-chloro-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid;CHEMBL443271;6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid;SCHEMBL1846189;6-chlorochroman-4-carboxylic acid;KDOXMLTXESQYSR-UHFFFAOYSA-N;DTXSID201210438;6-Chloro-chroman-4-carboxylic acid;BDA30194;BDBM50022413;AKOS017554613;AT31760;6-CHLOROCHROMANE-4-CARBOXYLIC ACID;EN300-135535;6-chloro-3,4-dihydro-2H-1-benzopyran-4-carboxylicacid;Z1269185764	212.024022	1.77358	negative	enammol	pluskal_enammol_5003_B19_id
QYLZMRKXDHONMV-YFKPBYRVSA-N	QYLZMRKXDHONMV	CC(Nc1c2ccsc2ncn1)C(=O)O	C[C@H](Nc1c2ccsc2ncn1)C(=O)O	63895-63-6	63895-63-6;(2S)-2-({thieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid;(2s)-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid;(2S)-2-((Thieno[2,3-d]pyrimidin-4-yl)amino)propanoic acid;AKOS026728937;CS-0250973;EN300-53033;Z228589464;(2S)-2-({thieno[2,3-d]pyrimidin-4-yl}amino)propanoicacid	223.041548	0.7672699999999998	both	enammol	pluskal_enammol_5003_B19_id
WETMXPDLUWNKQB-UHFFFAOYSA-N	WETMXPDLUWNKQB	Cn1ccc(C(=O)O)c1C1CCC1	Cn1ccc(C(=O)O)c1C1CCC1	2-cyclobutyl-1-methyl-1H-pyrrole-3-carboxylic acid	2-cyclobutyl-1-methyl-1H-pyrrole-3-carboxylic acid;1803597-67-2;2-cyclobutyl-1-methylpyrrole-3-carboxylic acid;AKOS033804087;CS-0120661;EN300-222761;2-cyclobutyl-1-methyl-1H-pyrrole-3-carboxylicacid;Z2210965929	179.094629	1.88138	missing	enammol	pluskal_enammol_5003_B19_id
HRVWGEKZONYEMK-UHFFFAOYSA-N	HRVWGEKZONYEMK	O=C(O)c1cc(N2CCCC2)ccc1	O=C(O)c1cc(N2CCCC2)ccc1	72548-79-9	72548-79-9;3-(pyrrolidin-1-yl)benzoic acid;3-Pyrrolidin-1-yl-benzoic acid;3-pyrrolidin-1-ylbenzoic acid;3-(1-pyrrolidinyl)benzoic acid;MLS000124101;MFCD03426724;SMR000013242;Benzoic acid, 3-(1-pyrrolidinyl)-;3-pyrrolidinobenzoic acid;ChemDiv2_002577;cid_651721;SCHEMBL1517203;3-(pyrrolidin-1-yl)benzoicacid;CHEMBL1588787;BDBM55984;DTXSID90349531;HMS1376F03;HMS2330I23;Benzoic acid,3-(1-pyrrolidinyl)-;AMY33038;XCA54879;BBL009665;STK204988;AKOS000103045;Benzoic acid, 3-(pyrrolidin-1-yl)-;AC-2828;SY003059;TS-02694;BB 0217861;CS-0155284;FT-0648048;EN300-304155;A866244;J-513098;Z57352018	191.094629	1.54968	positive	enammol	pluskal_enammol_5003_B19_id
ZDPWRSPHMABPFD-UHFFFAOYSA-N	ZDPWRSPHMABPFD	Cc1c(C(=O)O)ccn1C(C)C	Cc1c(C(=O)O)ccn1C(C)C	2-methyl-1-(propan-2-yl)-1H-pyrrole-3-carboxylic acid	2-methyl-1-(propan-2-yl)-1H-pyrrole-3-carboxylic acid;1514322-08-7;2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;AKOS023428843;EN300-218145;2-methyl-1-(propan-2-yl)-1H-pyrrole-3-carboxylicacid;Z1813188619	167.094629	1.9662	positive	enammol	pluskal_enammol_5003_B19_id
XRQBSGYZQHUSIJ-UHFFFAOYSA-N	XRQBSGYZQHUSIJ	CN(CC(=O)O)C1CCC1	CN(CC(=O)O)C1CCC1	2-[cyclobutyl(methyl)amino]acetic acid	2-[cyclobutyl(methyl)amino]acetic acid;1497315-37-3;SCHEMBL21164893;2-[cyclobutyl(methyl)amino]aceticacid;AKOS014313020;EN300-248820;Z1255381537	143.094629	0.5552999999999999	positive	enammol	pluskal_enammol_5003_B19_id
QPKZDTHQPHXYFD-UHFFFAOYSA-N	QPKZDTHQPHXYFD	Cc1nccn1-c1cc(C(=O)O)ncc1	Cc1nccn1-c1cc(C(=O)O)ncc1	4-(2-methyl-1H-imidazol-1-yl)pyridine-2-carboxylic acid	4-(2-methyl-1H-imidazol-1-yl)pyridine-2-carboxylic acid;1094369-47-7;4-(2-methylimidazol-1-yl)pyridine-2-carboxylic acid;AKOS008122251;CS-0253130;EN300-62513;4-(2-methyl-1H-imidazol-1-yl)pyridine-2-carboxylicacid	203.069477	0.97449	positive	enammol	pluskal_enammol_5003_B19_id
BMDXGDJVWUPVIF-UHFFFAOYSA-N	BMDXGDJVWUPVIF	O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1	O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1	4-(cyclobutanesulfonyl)benzoic acid	4-(cyclobutanesulfonyl)benzoic acid;1599127-67-9;4-cyclobutylsulfonylbenzoic acid;4-(Cyclobutylsulfonyl)benzoicacid;4-(Cyclobutylsulfonyl)benzoic acid;AKOS033866503;EN300-255825;Z1717761467	240.04563	1.54828	negative	enammol	pluskal_enammol_5003_B19_id
NGTJUDHSIVXGMU-UHFFFAOYSA-N	NGTJUDHSIVXGMU	CC1CN(C(C)C(=O)O)C1	CC1CN(C(C)C(=O)O)C1	2-(3-methylazetidin-1-yl)propanoic acid	2-(3-methylazetidin-1-yl)propanoic acid;1529694-98-1;SCHEMBL19000154;AKOS018243558;2-(3-methylazetidin-1-yl)propanoicacid;CS-0276667;EN300-218733	143.094629	0.4111999999999999	positive	enammol	pluskal_enammol_5003_B20_id
NKHUCLYOABFQOJ-UHFFFAOYSA-N	NKHUCLYOABFQOJ	O=C(O)c1c(F)ccc(N2CCCC2=O)c1	O=C(O)c1c(F)ccc(N2CCCC2=O)c1	2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoic acid	2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoic acid;1184109-81-6;SCHEMBL20794613;AKOS008140423;CS-0263267;EN300-85869;2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoicacid;Z594181158	223.064471	1.21538	both	enammol	pluskal_enammol_5003_B20_id
KXOVSLMYWYSTAR-UHFFFAOYSA-N	KXOVSLMYWYSTAR	O=C(O)C1CC(O)c2c(ccc(F)c2)O1	O=C(O)C1CC(O)c2c(ccc(F)c2)O1	6-Fluoro-4-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid	6-Fluoro-4-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;914207-85-5;6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxylic acid;AKOS000320517;EN300-252954;6-Fluoro-4-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylicacid	212.048487	0.57768	negative	enammol	pluskal_enammol_5003_B20_id
IRZQDMYEJPNDEN-UHFFFAOYSA-N	IRZQDMYEJPNDEN	CC(c1ccccc1)C(N)C(=O)O	CC(c1ccccc1)C(N)C(=O)O	2-Amino-3-phenylbutanoic acid	2-Amino-3-phenylbutanoic acid;2260-12-0;beta-Methylphenylalanine;(2S,3R)-2-Amino-3-phenyl-butyric acid;59905-30-5;D-Phenylalanine, -ba--methyl-, (-ba-S)- (9CI);25488-27-1;(2R,3R)-2-Amino-3-phenyl-butyric acid;2-Amino-3-phenyl-butyric acid;Phenylalanine, .beta.-methyl-;beta-Phenyl-alpha-aminobutyric acid;25488-26-0;(2S,3S)-2-Amino-3-phenyl-butyric acid;alpha-Amino-beta-phenyl butyric acid;NSC 518100;Phenylalanine,b-methyl-;beta-methyl-DL-phenylalanine;Hydrocinnamic acid, .alpha.-amino-.beta.-methyl-;SCHEMBL180086;2-amino-3-phenyl butanoic acid;IRZQDMYEJPNDEN-UHFFFAOYSA-N;CAA26012;NSC518100;AKOS009157013;NSC-518100;SB36210;SB36211;SB36212;SB37869;.beta.-Phenyl-.alpha.-aminobutyric acid;.alpha.-Amino-.beta.-phenyl butyric acid;FT-0694086;Hydrocinnamic acid, alpha-amino-beta-methyl-;EN300-146204;F79764;Z802846100	179.094629	1.14729	positive	enammol	pluskal_enammol_5003_B20_id
CDULPPOISZOUTK-UHFFFAOYSA-N	CDULPPOISZOUTK	NC1(C(=O)O)CCc2ccccc2C1	NC1(C(=O)O)CCc2ccccc2C1	2-Aminotetralin-2-carboxylic acid	2-Aminotetralin-2-carboxylic acid;74444-77-2;6331-63-1;D,L-2-Aminotetralin-2-carboxylic acid;2-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;2-AMINOTETRALINE-2-CARBOXYLIC ACID;2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;2-Amino-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid;CHEMBL8708;MFCD00800504;2-Amino-1,2,3,4-tetrahydro-2-naphthalenecarboxylicacid;2-AMINO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENECARBOXYLIC ACID;2-Aminotetralin-2-carboxylicAcid;CB 1647;2-Naphthalenecarboxylic acid, 2-amino-1,2,3,4-tetrahydro-;D,L-2-AMINOTETRALIN-2-CARBOXYLICACID;SCHEMBL268919;(+/-)-2-Amino-1,2,3,4-tetrahydro-2-naphthoic acid;NIOSH/QL2303010;CDULPPOISZOUTK-UHFFFAOYSA-N;DTXSID901347113;NSC37016;BDBM50025838;NSC-37016;NSC182016;DL-2-Aminotetralin-2-carboxylic acid;AKOS009158442;AB07277;NSC-182016;AS-31180;PD177784;SY011521;CS-0233270;FT-0636099;FT-0759406;QL23030100;1,2,3,4-Tetrahydro-2-amino-2-naphthoic acid;1-Amino-3:4-benzcyclohexane-1-carboxylic acid;EN300-132203;2-Naphthoic acid, 1,2,3,4-tetrahydro-2-amino-;A834325;A865892;2-azanyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid;Z489297664;2-Amino-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid, AldrichCPR	191.094629	0.8479799999999993	positive	enammol	pluskal_enammol_5003_B20_id
IFGNECIEJYKTRC-UHFFFAOYSA-N	IFGNECIEJYKTRC	O=C(O)C1(c2cc(Cl)ccc2)CCOCC1	O=C(O)C1(c2cc(Cl)ccc2)CCOCC1	473706-23-9	473706-23-9;4-(3-chlorophenyl)oxane-4-carboxylic acid;4-(3-chlorophenyl)tetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL1627025;4-(3-Chlorophenyl)tetrahydro-2H-pyran-4-carboxylicacid;DTXSID40602567;YTA70623;MFCD11188898;AKOS000345092;KS-7788;CS-0216652;FT-0736491;EN300-53678;A50553;4-(3-chlorophenyl)tetrahydropyran-4-carboxylic acid;Z361883526	240.055322	2.4180900000000003	negative	enammol	pluskal_enammol_5003_B20_id
QBYKMWUKHHLWDS-UHFFFAOYSA-N	QBYKMWUKHHLWDS	Cn1nc(C(=O)O)cc1-c1cnccc1	Cn1nc(C(=O)O)cc1-c1cnccc1	1-methyl-5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid	1-methyl-5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid;1225882-19-8;1-methyl-5-pyridin-3-ylpyrazole-3-carboxylic acid;AKOS011552209;EN300-247330;1-methyl-5-(pyridin-3-yl)-1H-pyrazole-3-carboxylicacid;F8881-7871;Z970076894	203.069477	0.7455699999999998	positive	enammol	pluskal_enammol_5003_B20_id
IVFAZMHRJRGODH-UHFFFAOYSA-N	IVFAZMHRJRGODH	CCn1c(C)cc(C(=O)O)c1C	CCn1c(C)cc(C(=O)O)c1C	1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid	1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;847837-34-7;1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid;HMS1745A21;DTXSID90407140;MFCD07325228;AKOS000111394;SB63619;BB 0238525;CS-0117554;EN300-13823;1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylicacid;1-Ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylic  acid;Z94602020;1-Ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR	167.094629	1.65891	positive	enammol	pluskal_enammol_5003_B20_id
PRLQSBHXPDYLQU-UHFFFAOYSA-N	PRLQSBHXPDYLQU	O=C(O)C1(Cc2cc(Cl)ccc2)CCOC1	O=C(O)C1(Cc2cc(Cl)ccc2)CCOC1	3-[(3-chlorophenyl)methyl]oxolane-3-carboxylic acid	3-[(3-chlorophenyl)methyl]oxolane-3-carboxylic acid;1340313-20-3;AKOS012033929;CS-0239023;EN300-204429;3-[(3-chlorophenyl)methyl]oxolane-3-carboxylicacid;Z995182608	240.055322	2.31909	negative	enammol	pluskal_enammol_5003_B21_id
LRHRHAWNXCGABU-UHFFFAOYSA-N	LRHRHAWNXCGABU	O=C(O)CNC1CCCC1	O=C(O)CNC1CCCC1	2-(cyclopentylamino)acetic acid	2-(cyclopentylamino)acetic acid;(Cyclopentylamino)acetic acid;58988-41-3;cyclopentylglycine;N-cyclopentylglycine;NSC230427;n-cyclopentyl-glycine;(Cyclopentylamino)aceticacid;SCHEMBL515555;DTXSID30310705;LRHRHAWNXCGABU-UHFFFAOYSA-N;AB6936;MFCD08442382;N-Cyclopentylglycine (cPent-Gly-OH);AKOS000125300;NSC-230427;NCGC00336794-01;AS-12217;AS-83909;CS-0188382;FT-0744428;EN300-45142;AB01331566-02;Q27447240;Z359505658	143.094629	0.6031999999999995	positive	enammol	pluskal_enammol_5003_B21_id
GGLOUSFVLGNFKZ-UHFFFAOYSA-N	GGLOUSFVLGNFKZ	O=C(O)c1csc2cncn12	O=C(O)c1csc2cncn12	imidazo[4,3-b][1,3]thiazole-3-carboxylic acid	imidazo[4,3-b][1,3]thiazole-3-carboxylic acid;1306605-02-6;imidazo[5,1-b][1,3]thiazole-3-carboxylic acid;AKOS015868278;CS-0260433;EN300-75179;imidazo[4,3-b][1,3]thiazole-3-carboxylicacid;Z1171979415	167.999348	0.8250799999999999	both	enammol	pluskal_enammol_5003_B21_id
XPBATPBRNKFEPI-UHFFFAOYSA-N	XPBATPBRNKFEPI	Cc1nc(C(=O)O)nn1-c1ccccc1	Cc1nc(C(=O)O)nn1-c1ccccc1	1016-57-5	1016-57-5;5-methyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid;5-METHYL-1-PHENYL-1H-[1,2,4]TRIAZOLE-3-CARBOXYLIC ACID;5-methyl-1-phenyl-1,2,4-triazole-3-carboxylic acid;SCHEMBL6029647;DTXSID40622220;BAA01657;MFCD11053232;STL131903;AKOS000301947;BS-3283;BB 0239020;CS-0217340;FT-0678808;EN300-73746;5-methyl-1-phenyl-1H-1,2,4-triazole-3-carboxylicacid;Z445139596;1H-1,2,4-Triazole-3-carboxylic acid, 5-methyl-1-phenyl-;5-Methyl-1-phenyl-1H-[1,2,4]triazole-3-carbo xylic acid	203.069477	0.97449	positive	enammol	pluskal_enammol_5003_B21_id
MIRPNVFOUKDBEF-UHFFFAOYSA-N	MIRPNVFOUKDBEF	O=C(O)C1CC(=O)N(c2cc(F)ccc2)C1	O=C(O)C1CC(=O)N(c2cc(F)ccc2)C1	1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;566154-63-0;1-(3-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(3-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid;MFCD01569310;F1799-0550;SCHEMBL5842480;DTXSID10388104;AC6368;BBL016484;STK397029;AKOS000145046;AKOS016041024;BS-4312;SY014231;BB 0219713;FT-0727807;EN300-44230;A869891;1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylicacid;1-(3-fluorophenyl)-5-oxo-pyrrolidine-3-carboxylic acid;Z228588796;1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid, AldrichCPR	223.064471	0.8825900000000002	both	enammol	pluskal_enammol_5003_B21_id
IOFLKIRLUFZCHR-UHFFFAOYSA-N	IOFLKIRLUFZCHR	O=C(O)C1CCN(c2ccccc2)C1	O=C(O)C1CCN(c2ccccc2)C1	1-Phenylpyrrolidine-3-carboxylic acid	1-Phenylpyrrolidine-3-carboxylic acid;933709-26-3;1-Phenyl-3-pyrrolidinecarboxylic acid;CHEMBL4639980;1-Phenylpyrrolidine-3-carboxylicacid;(3R)-1-phenylpyrrolidine-3-carboxylic acid;SCHEMBL892785;DTXSID50679689;BDBM50543206;MFCD09864921;AKOS006313596;AB91935;CS-0434939;FT-0764255;EN300-226265;F79322;Z1198235403	191.094629	1.21689	both	enammol	pluskal_enammol_5003_B21_id
CTYVDXOBZLKERL-UHFFFAOYSA-N	CTYVDXOBZLKERL	O=C(O)c1csc(N2CCCCC2)n1	O=C(O)c1csc(N2CCCCC2)n1	952182-68-2	952182-68-2;2-(Piperidin-1-yl)thiazole-4-carboxylic acid;2-Piperidin-1-yl-1,3-thiazole-4-carboxylic acid;2-Piperidino-1,3-thiazole-4-carboxylic acid;2-(piperidin-1-yl)-1,3-thiazole-4-carboxylic acid;2-(Piperidin-1-yl)thiazole-4-carboxylicacid;SCHEMBL3435678;DTXSID50640031;MFCD09027189;AKOS005073450;MA-0720;CS-0186450;EN300-262076;J-506545;Z1269169010	212.061949	1.39628	positive	enammol	pluskal_enammol_5003_B21_id
VOOZJPFNBFNPEK-UHFFFAOYSA-N	VOOZJPFNBFNPEK	Cc1cc(C(=O)O)c(C)n1C1CC1	Cc1cc(C(=O)O)c(C)n1C1CC1	1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid	1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;423768-58-5;1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid;CHEMBL1577069;MFCD03407339;1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic Acid;1-CYCLOPROPYL-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLICACID;MLS000773859;SCHEMBL1714277;DTXSID30380201;HMS1719K02;HMS2758D03;BDBM50543232;AKOS000264240;SB63650;SMR000364649;SY152060;CS-0233285;FT-0607684;EN300-13229;J-504564;Z89283956;1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR	179.094629	1.97391	positive	enammol	pluskal_enammol_5003_B21_id
KPKNLIVZZRDKGI-UHFFFAOYSA-N	KPKNLIVZZRDKGI	O=C(O)c1ccccc1Cn1cncn1	O=C(O)c1ccccc1Cn1cncn1	876718-01-3	876718-01-3;2-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid;2-(1,2,4-triazol-1-ylmethyl)benzoic acid;2-[1,2,4]Triazol-1-ylmethyl-benzoic acid;2-((1H-1,2,4-Triazol-1-yl)methyl)benzoic acid;2-[(1H-1,2,4-triazol-1-yl)methyl]benzoic acid;2-[1,2,4]Triazol-1-ylmethylbenzoic acid;DTXSID60390252;BKB71801;MFCD07186455;AKOS000303396;MS-22310;CS-0110438;FT-0767471;EN300-90296;2-((1H-1,2,4-Triazol-1-yl)methyl)benzoicacid;A917394;Z425446518;2-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid, AldrichCPR	203.069477	0.91518	both	enammol	pluskal_enammol_5003_B22_id
RIJNIVWHYSNSLQ-UHFFFAOYSA-N	RIJNIVWHYSNSLQ	O=C(O)CNC1Cc2ccccc2C1	O=C(O)CNC1Cc2ccccc2C1	80871-70-1	80871-70-1;2-(2,3-dihydro-1H-inden-2-ylamino)acetic Acid;Glycine, N-(2,3-dihydro-1H-inden-2-yl)-;2-[(2,3-dihydro-1H-inden-2-yl)amino]acetic acid;2-((2,3-Dihydro-1H-inden-2-yl)amino)acetic acid;2-indanylglycine;N-(2-Indanyl)glycine;SCHEMBL255286;DTXSID90433747;RIJNIVWHYSNSLQ-UHFFFAOYSA-N;AKOS008132023;NCGC00328582-01;CS-0257917;EN300-68500;AB01321629-02;2-((2,3-Dihydro-1H-inden-2-yl)amino)aceticacid;Z425813460	191.094629	0.7185799999999996	positive	enammol	pluskal_enammol_5003_B22_id
JJTYFIFTNRNBSS-UHFFFAOYSA-N	JJTYFIFTNRNBSS	O=C(O)C1CCCN(C(=O)c2ccco2)C1	O=C(O)C1CCCN(C(=O)c2ccco2)C1	1-(furan-2-carbonyl)piperidine-3-carboxylic Acid	1-(furan-2-carbonyl)piperidine-3-carboxylic Acid;436093-09-3;1-(2-Furoyl)-3-piperidinecarboxylic acid;1-(2-furoyl)piperidine-3-carboxylic acid;Oprea1_006979;SCHEMBL2636628;AKOS000128898;AKOS017272204;SB61736;CS-0244256;EN300-27415;1-(furan-2-carbonyl)piperidine-3-carboxylicAcid;1-(2-furoyl)piperidine-3-carboxylic acid, AldrichCPR;Z85893785	223.084458	1.16169	both	enammol	pluskal_enammol_5003_B22_id
GUJQGXPEJFDCGP-UHFFFAOYSA-N	GUJQGXPEJFDCGP	O=C(O)C1CCCN(C(=O)NC2CCCC2)C1	O=C(O)C1CCCN(C(=O)NC2CCCC2)C1	1-(cyclopentylcarbamoyl)piperidine-3-carboxylic acid	1-(cyclopentylcarbamoyl)piperidine-3-carboxylic acid;1018503-75-7;AKOS005874498;CS-0265108;EN300-96522;1-(cyclopentylcarbamoyl)piperidine-3-carboxylicacid;Z381041248	240.147392	1.4351999999999996	both	enammol	pluskal_enammol_5003_B22_id
DUMUNAZNDFRJPK-UHFFFAOYSA-N	DUMUNAZNDFRJPK	O=C(O)c1csc2nccn12	O=C(O)c1csc2nccn12	479028-73-4	479028-73-4;IMIDAZO[2,1-B]THIAZOLE-3-CARBOXYLIC ACID;Imidazo[2,1-b][1,3]thiazole-3-carboxylic acid;Imidazo[2,1-b]thiazole-3-carboxylicacid;Imidazo[2,1-b]thiazole-3-carboxylic acid (9CI);SCHEMBL268709;DTXSID70628053;AKOS022769464;EN300-206060;Z1416159433	167.999348	0.8250799999999999	positive	enammol	pluskal_enammol_5003_B22_id
LUBMXYPEZXGHLP-UHFFFAOYSA-N	LUBMXYPEZXGHLP	O=C(O)c1nc2cnccc2s1	O=C(O)c1nc2cnccc2s1	97266-26-7	97266-26-7;Thiazolo[4,5-c]pyridine-2-carboxylic acid;[1,3]thiazolo[4,5-c]pyridine-2-carboxylic acid;Thiazolo[4,5-c]pyridine-2-carboxylicacid;SCHEMBL10990606;LUBMXYPEZXGHLP-UHFFFAOYSA-N;2-carboxythiazolo[4,5-c]pyridine;MFCD18260885;AKOS023100417;EN300-177054;Z1255468411	179.999348	0.90637	missing	enammol	pluskal_enammol_5003_B22_id
CKTUXQBZPWBFDX-UHFFFAOYSA-N	CKTUXQBZPWBFDX	NC1CCCC(C(=O)O)C1	NC1CCCC(C(=O)O)C1	3-Aminocyclohexanecarboxylic acid	3-Aminocyclohexanecarboxylic acid;25912-50-9;3-aminocyclohexane-1-carboxylic acid;3-aminocyclohexanecarboxylicacid;Cyclohexanecarboxylic acid, 3-amino-;3-Amino-cyclohexanecarboxylic acid;MFCD00059562;trans-3-Aminocyclohexanecarboxylic acid;34583-99-8;NoName_362;SCHEMBL296453;CHEMBL346013;DTXSID50901270;DTXSID80337826;3-aminocyclohexane carboxylic acid;3-aminocyclohexane-carboxylic acid;CKTUXQBZPWBFDX-UHFFFAOYSA-N;STR04646;AM9709;BBL028080;STL373593;AKOS009157401;CCG-357977;CS-W016417;SB13086;SB13088;SB22816;SB22817;SB22818;SY003294;trans-3-aminocyclohexane-1-carboxylic acid;A0749;FT-0638554;FT-0773445;3-Aminocyclohexanecarboxylic acid, AldrichCPR;EN300-62261;O10942;A877442;J-016174;Z979485684	143.094629	0.5884999999999998	missing	enammol	pluskal_enammol_5003_B22_id
SHPOJMUZHLUQPG-UHFFFAOYSA-N	SHPOJMUZHLUQPG	O=C(O)c1csc(NC2CCCC2)n1	O=C(O)c1csc(NC2CCCC2)n1	2-(cyclopentylamino)-1,3-thiazole-4-carboxylic acid	2-(cyclopentylamino)-1,3-thiazole-4-carboxylic acid;1211515-49-9;MFCD16630630;2-(Cyclopentylamino)thiazole-4-carboxylic acid;SHPOJMUZHLUQPG-UHFFFAOYSA-N;STL429777;AKOS015830937;NS-02402;CS-0214769;2-(Cyclopentylamino)thiazole-4-carboxylicacid;EN300-191866	212.061949	1.7604799999999998	positive	enammol	pluskal_enammol_5003_B22_id
SFLWGPAEXQMNGT-UHFFFAOYSA-N	SFLWGPAEXQMNGT	O=C(O)c1c2scnc2ncc1	O=C(O)c1c2scnc2ncc1	1097937-02-4	1097937-02-4;[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid;thiazolo[4,5-b]pyridine-7-carboxylic acid;SCHEMBL12984933;EN300-305184;[1,3]thiazolo[4,5-b]pyridine-7-carboxylicacid	179.999348	0.90637	both	enammol	pluskal_enammol_5003_C3_id
BDSWHYOGIBXFJX-UHFFFAOYSA-N	BDSWHYOGIBXFJX	O=C(O)CCC1CCOC1	O=C(O)CCC1CCOC1	3-(oxolan-3-yl)propanoic acid	3-(oxolan-3-yl)propanoic acid;320601-71-6;3-(Tetrahydrofuran-3-yl)propanoic acid;3-Furanpropanoic acid, tetrahydro-;NSC139702;SCHEMBL2195114;BDSWHYOGIBXFJX-UHFFFAOYSA-N;VMA60171;MFCD16707069;3-(Tetrahydrofuran-3-yl)propanoicacid;AKOS008152911;NSC-139702;3-(Tetrahydro-3-furanyl)propanoic acid;3-(tetrahydro-3-furanyl)propionic acid;AS-61940;CS-0035470;FT-0715537;EN300-82236;Z975825286	144.078644	0.8876999999999999	missing	enammol	pluskal_enammol_5003_C3_id
GQLYDNMTAYXPLC-UHFFFAOYSA-N	GQLYDNMTAYXPLC	O=C(O)CNc1ncnc2ccccc12	O=C(O)CNc1ncnc2ccccc12	55040-11-4	55040-11-4;2-(quinazolin-4-ylamino)acetic acid;(quinazolin-4-ylamino)acetic acid;(Quinazolin-4-ylamino)-acetic acid;n-quinazolin-4-ylglycine;2-[(quinazolin-4-yl)amino]acetic acid;Glycine, N-4-quinazolinyl-;ChemDiv2_003616;Oprea1_453842;Oprea1_864492;SCHEMBL15347754;DTXSID00352096;N-(4-quinazolyl)aminoacetic acid;HMS1379E08;2-(quinazolin-4-ylamino)aceticacid;STK723995;AKOS000272728;CCG-107069;IDI1_002331;FT-0695197;EN300-10403;(quinazolin-4-ylamino)-acetic acid, AldrichCPR;Z57000603;F2124-0578	203.069477	0.3172699999999998	both	enammol	pluskal_enammol_5003_C3_id
VERQXVUMXLWEHF-UHFFFAOYSA-N	VERQXVUMXLWEHF	CN1C(=O)CC(C(=O)O)C1c1ccnn1C	CN1C(=O)CC(C(=O)O)C1c1ccnn1C	1-methyl-2-(1-methyl-1H-pyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid	1-methyl-2-(1-methyl-1H-pyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid;1601015-09-1;1-methyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid;BPC01509;AKOS033795329;EN300-218248;Z1741778309;1-methyl-2-(1-methyl-1H-pyrazol-5-yl)-5-oxopyrrolidine-3-carboxylicacid	223.095691	-0.0306100000000002	both	enammol	pluskal_enammol_5003_C3_id
GBYJSDOGWMGWNZ-UHFFFAOYSA-N	GBYJSDOGWMGWNZ	CN1CC(C(=O)O)Cc2ccccc21	CN1CC(C(=O)O)Cc2ccccc21	1-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid	1-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;72594-74-2;1-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid;SCHEMBL10384510;AKOS022643737;EN300-133124;1-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylicacid;Z1262530750	191.094629	0.9443799999999998	positive	enammol	pluskal_enammol_5003_C3_id
VNRIWUGFSOGKTL-UHFFFAOYSA-N	VNRIWUGFSOGKTL	O=C(O)c1c2CCOCc2co1	O=C(O)c1c2CCOCc2co1	4H,6H,7H-furo[3,4-c]pyran-1-carboxylic acid	4H,6H,7H-furo[3,4-c]pyran-1-carboxylic acid;1601736-71-3;6,7-Dihydro-4H-furo[3,4-c]pyran-1-carboxylic acid;BPC73671;AKOS026728965;CS-0120593;4H,6H,7H-furo[3,4-c]pyran-1-carboxylicacid;EN300-154091;Z1723882172	168.042259	0.8863699999999999	missing	enammol	pluskal_enammol_5003_C3_id
MWMTVCVBEKDLTP-UHFFFAOYSA-N	MWMTVCVBEKDLTP	O=C(O)c1cn(-c2c(F)c(Cl)ccc2)nn1	O=C(O)c1cn(-c2c(F)c(Cl)ccc2)nn1	1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid;1039876-00-0;1-(3-chloro-2-fluorophenyl)triazole-4-carboxylic acid;C9H5ClFN3O2;SCHEMBL14692448;MWMTVCVBEKDLTP-UHFFFAOYSA-N;AKOS009251094;EN300-126675;F2157-1119;Z362625664;1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylicacid	241.005432	1.5132799999999995	positive	enammol	pluskal_enammol_5003_C3_id
DYFCQGKQXNYJNN-UHFFFAOYSA-N	DYFCQGKQXNYJNN	O=C(O)C1(c2c(F)cccc2F)CCC1	O=C(O)C1(c2c(F)cccc2F)CCC1	1-(2,6-Difluorophenyl)cyclobutanecarboxylic acid	1-(2,6-Difluorophenyl)cyclobutanecarboxylic acid;1215754-00-9;1-(2,6-difluorophenyl)cyclobutane-1-carboxylic acid;MFCD11037022;AC3230;AKOS022924929;SY157848;TS-03024;CS-0309262;1-(2,6-Difluorophenyl)cyclobutanecarboxylicacid;EN300-171575;1-(2,6-Difluorophenyl)cyclobutanecarboxylic  acid;Z1509535407	212.064886	2.4163900000000007	missing	enammol	pluskal_enammol_5003_C3_id
YFZDKAJETNSREY-UHFFFAOYSA-N	YFZDKAJETNSREY	O=C(O)c1nn2CCCOc2c1	O=C(O)c1nn2CCCOc2c1	6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid	6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid;718621-99-9;5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carboxylic acid;6,7-DIHYDRO-5H-PYRAZOLO(5,1-B)(1,3)OXAZINE-2-CARBOXYLIC ACID;SCHEMBL1423129;DTXSID40620468;YFZDKAJETNSREY-UHFFFAOYSA-N;6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylicacid;AMY36626;MFCD16171771;STL415316;VT1282;AKOS015854246;NS-01358;A9388;CS-0060813;FT-0682460;EN300-103720;A1-00372;F2147-0897;Z1255498916;5H-Pyrazolo[5,1-b][1,3]oxazine-2-carboxylicacid,6,7-dihydro-(9CI)	168.053492	-0.1533200000000001	positive	enammol	pluskal_enammol_5003_C4_id
CDUYFKVZTTWWIL-UHFFFAOYSA-N	CDUYFKVZTTWWIL	O=C(O)c1csc2cc(Cl)cnc12	O=C(O)c1csc2cc(Cl)cnc12	6-chlorothieno[3,2-b]pyridine-3-carboxylic acid	6-chlorothieno[3,2-b]pyridine-3-carboxylic acid;1146081-35-7;6-chlorothieno[3,2-b]pyridine-3-carboxylicacid;MFCD11982854;AKOS015945084;CS-0243086;EN300-258710;6-Chloro-thieno[3,2-b]pyridine-3-carboxylic acid;Z1269228603	212.965127	2.16477	positive	enammol	pluskal_enammol_5003_C4_id
DAJWLVKYZBEQFI-UHFFFAOYSA-N	DAJWLVKYZBEQFI	O=C(O)c1c(C(F)(F)F)cn[nH]1	O=C(O)c1c(C(F)(F)F)cn[nH]1	716362-12-8	716362-12-8;4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid;4-(trifluoromethyl)-1h-pyrazole-3-carboxylic acid;4-Trifluoromethyl-2H-pyrazole-3-carboxylic acid;MFCD28650915;4-Trifluoromethyl-1H-pyrazole-3-carboxylic acid;SCHEMBL1020667;AKOS022667860;AT16022;SB38427;BS-51396;SY151646;CS-0254903;EN300-126065;4-(trifluoromethyl)-1h-pyrazole-3-carboxylicacid;4-(trifluoromethyl)1H-pyrazole-3-carboxylic acid;Z1416191333	180.014662	1.0172799999999995	negative	enammol	pluskal_enammol_5003_C4_id
YUXYIVAMDIVYBL-UHFFFAOYSA-N	YUXYIVAMDIVYBL	Cc1c(-n2cncn2)ccc(C(=O)O)c1	Cc1c(-n2cncn2)ccc(C(=O)O)c1	3-methyl-4-(1H-1,2,4-triazol-1-yl)benzoic acid	3-methyl-4-(1H-1,2,4-triazol-1-yl)benzoic acid;167626-57-5;3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid;SCHEMBL18394604;AKOS008153516;CS-0264066;EN300-91661;3-methyl-4-(1H-1,2,4-triazol-1-yl)benzoicacid;Z959339200	203.069477	0.97449	both	enammol	pluskal_enammol_5003_C4_id
CBTUEFVMGXDBLH-UHFFFAOYSA-N	CBTUEFVMGXDBLH	CN1C(=O)CC(C(=O)O)C1c1cn(C)nc1	CN1C(=O)CC(C(=O)O)C1c1cn(C)nc1	1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid	1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid;1339159-33-9;1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid;AKOS013261856;EN300-75536;Z1180289523;1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylicacid	223.095691	-0.0306100000000002	both	enammol	pluskal_enammol_5003_C4_id
JUGJHCIHYRBATA-UHFFFAOYSA-N	JUGJHCIHYRBATA	CN1CCc2c1ccc(CC(=O)O)c2	CN1CCc2c1ccc(CC(=O)O)c2	2-(1-methyl-2,3-dihydro-1H-indol-5-yl)acetic acid	2-(1-methyl-2,3-dihydro-1H-indol-5-yl)acetic acid;152149-35-4;2-(1-methyl-2,3-dihydroindol-5-yl)acetic acid;SCHEMBL6274913;CGA14935;AKOS011637570;CS-0243681;EN300-267022;2-(1-methyl-2,3-dihydro-1H-indol-5-yl)aceticacid;Z978942578	191.094629	0.8159699999999999	positive	enammol	pluskal_enammol_5003_C4_id
PBXYNWPYMVWJAH-UHFFFAOYSA-N	PBXYNWPYMVWJAH	O=C(O)CC1CCOCC1	O=C(O)CC1CCOCC1	85064-61-5	85064-61-5;Tetrahydropyranyl-4-acetic acid;Tetrahydropyran-4-yl-acetic acid;2-(oxan-4-yl)acetic Acid;2-(tetrahydro-2h-pyran-4-yl)acetic acid;tetrahydropyran-4-ylacetic acid;tetrahydro-2h-pyran-4-ylacetic acid;MFCD01631204;Tetrahydropyranyl-4-aceticacid;2-TETRAHYDROPYRAN-4-YLACETIC ACID;tetrahydropyran-4-acetic acid;2-(4-Tetrahydropyranyl)acetic Acid;2h-pyran-4-acetic acid, tetrahydro-;(tetrahydro-pyran-4-yl)-acetic acid;4Tetrahydropyranylacetic acid;4-Tetrahydropyranylacetic acid;SCHEMBL304222;tetrahydropyran-4-yl acetic acid;DTXSID10378565;PBXYNWPYMVWJAH-UHFFFAOYSA-N;(Tetrahydropyran-4-yl)acetic acid;(tetrahydropyran-4-yl)-acetic acid;BCP27092;2-(tetrahydropyran-4-yl)acetic acid;AKOS005146040;AC-6478;CS-W001906;PB33952;PS-3349;NCGC00382677-02;SY014496;Tetrahydropyranyl-4-acetic acid, AldrichCPR;AM20110221;EN300-80140;Q-103225;Z440605396	144.078644	0.8876999999999999	missing	enammol	pluskal_enammol_5003_C4_id
HHZNJFSZPFMZLL-UHFFFAOYSA-N	HHZNJFSZPFMZLL	O=C(O)C1(C(=O)Nc2c(F)cccc2F)CC1	O=C(O)C1(C(=O)Nc2c(F)cccc2F)CC1	1457594-17-0	1457594-17-0;1-[(2,6-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;AKOS011375382;EN300-267488;Z951183768;1-[(2,6-difluorophenyl)carbamoyl]cyclopropane-1-carboxylicacid	241.05505	1.38749	both	enammol	pluskal_enammol_5003_C4_id
VFZQJKXVHYZXMM-UHFFFAOYSA-N	VFZQJKXVHYZXMM	O=C(O)Cc1csc2ccccc12	O=C(O)Cc1csc2ccccc12	1131-09-5	1131-09-5;Benzo[b]thiophene-3-acetic acid;(Benzo[b]thiophen-3-yl)acetic acid;2-(benzo[b]thiophen-3-yl)acetic acid;2-(1-benzothiophen-3-yl)acetic acid;Acetic acid, 3-benzo(b)thienyl-;3-Benzo(b)thienylacetic acid;2-Benzo[b]thiophen-3-ylacetic acid;1-benzothien-3-ylacetic acid;Benzo(b)thiophene-3-acetic acid;N3GWR5VCX2;thianaphthene-3-acetic acid;MFCD00051637;NSC-18875;NSC-93635;3-Benzo[b]thienylacetic acid;WLN: T56 BSJ D1VQ;Acetic acid, 3-benzo[b]thienyl-;EINECS 214-461-2;Benzothiophene-3-acetic acid;3-Benzo(b)thiopheneacetic acid;NSC 18875;NSC 93635;BRN 0143357;Benzo[b]thiophene-3-aceticacid;1-Benzothiophene-3-acetic acid;1-Benzothiophen-3-ylacetic acid;5-18-06-00447 (Beilstein Handbook Reference);3-benzothienylacetic acid;Maybridge1_007369;UNII-N3GWR5VCX2;NCIOpen2_001520;Oprea1_783053;MLS000093716;3-benzo[b]thienyl acetic acid;SCHEMBL1233284;CHEMBL2138134;Benzp[b]thiophene-3-acetic acid;HMS562G21;DTXSID70150283;benzo[b]-thiophene-3-acetic acid;CHEBI:194621;HMS2174H22;HMS3446C14;Benzo[b]thiophen-3-yl-acetic acid;NSC18875;NSC93635;STR09444;CCG-52577;AKOS000282793;AM86322;PS-3254;SMR000029334;SY004273;Benzo[b]thiophene-3-acetic acid, AldrichCPR;CS-0108787;FT-0622691;EN300-43083;F13984;SR-01000621926-2;Z432090858	192.0245	2.0452700000000004	missing	enammol	pluskal_enammol_5003_C5_id
YPGQZFBTZKRELK-UHFFFAOYSA-N	YPGQZFBTZKRELK	CCn1nc(C(=O)O)ccc1=O	CCn1nc(C(=O)O)ccc1=O	171672-98-3	171672-98-3;1-ethyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid;1-ethyl-6-oxopyridazine-3-carboxylic acid;3-Pyridazinecarboxylicacid,1-ethyl-1,6-dihydro-6-oxo-(9CI);1-Ethyl-6-oxo-1,6-dihydropyridazine-3-carboxylicacid;SCHEMBL21384024;AKOS000267435;AT13814;CS-0120625;EN300-74314;F1967-1102;1-ETHYL-6-OXO-1,6-DIHYDRO-3-PYRIDAZINECARBOXYLIC ACID	168.053492	0.8065799999999999	negative	enammol	pluskal_enammol_5003_C5_id
FIAYDMNGASLDCL-UHFFFAOYSA-N	FIAYDMNGASLDCL	O=C(O)c1csc2ncc(Cl)cc12	O=C(O)c1csc2ncc(Cl)cc12	5-chlorothieno[2,3-b]pyridine-3-carboxylic acid	5-chlorothieno[2,3-b]pyridine-3-carboxylic acid;1211533-15-1;EN300-256767;5-chlorothieno[2,3-b]pyridine-3-carboxylicacid	212.965127	2.16477	both	enammol	pluskal_enammol_5003_C5_id
UNYBSERVIMALSJ-UHFFFAOYSA-N	UNYBSERVIMALSJ	O=C(O)c1c(C(F)(F)F)[nH]cn1	O=C(O)c1c(C(F)(F)F)[nH]cn1	840490-23-5	840490-23-5;5-(trifluoromethyl)-1H-imidazole-4-carboxylic acid;1H-Imidazole-4-carboxylic  acid,  5-(trifluoromethyl)-;SCHEMBL938509;DTXSID50669085;UNYBSERVIMALSJ-UHFFFAOYSA-N;AKOS022673417;EN300-182787;5-trifluoromethyl-3H-imidazole-4-carboxylic acid;4-(Trifluoromethyl)-1H-imidazole-5-carboxylicacid;4-(Trifluoromethyl)-1H-imidazole-5-carboxylic acid;Z1255381621	180.014662	1.01728	both	enammol	pluskal_enammol_5003_C5_id
QRNGMKSVMXQJJD-UHFFFAOYSA-N	QRNGMKSVMXQJJD	Cc1cc(C(=O)O)c(C)n1C1CCOCC1	Cc1cc(C(=O)O)c(C)n1C1CCOCC1	1155632-23-7	1155632-23-7;2,5-dimethyl-1-(oxan-4-yl)-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1-(oxan-4-yl)pyrrole-3-carboxylic acid;SCHEMBL14886588;AKOS009623732;CS-0245223;FT-0748632;EN300-301701;Z440608010;2,5-dimethyl-1-(oxan-4-yl)-1H-pyrrole-3-carboxylicacid	223.120843	1.99051	positive	enammol	pluskal_enammol_5003_C5_id
DQWAODQLNJKZFA-UHFFFAOYSA-N	DQWAODQLNJKZFA	Cn1ncnc1-c1ccc(C(=O)O)cc1	Cn1ncnc1-c1ccc(C(=O)O)cc1	4-(1-methyl-1H-1,2,4-triazol-5-yl)benzoic acid	4-(1-methyl-1H-1,2,4-triazol-5-yl)benzoic acid;1067613-97-1;4-(2-methyl-1,2,4-triazol-3-yl)benzoic acid;SCHEMBL3330685;DQWAODQLNJKZFA-UHFFFAOYSA-N;AKOS012222467;FT-0705887;EN300-129397;4-(1-methyl-1H-1,2,4-triazol-5-yl)benzoicacid;4-(2-methyl-2H-[1,2,4]triazol-3-yl)benzoic acid;F3367-0283;Z1041130874	203.069477	0.7455700000000001	both	enammol	pluskal_enammol_5003_C5_id
VZWFVINYTCLXGC-UHFFFAOYSA-N	VZWFVINYTCLXGC	CC1(C(=O)O)CCOCC1	CC1(C(=O)O)CCOCC1	233276-38-5	233276-38-5;4-METHYLTETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID;4-methyloxane-4-carboxylic Acid;4-METHYLTETRAHYDROPYRAN-4-CARBOXYLIC ACID;2H-PYRAN-4-CARBOXYLIC ACID, TETRAHYDRO-4-METHYL-;MFCD11977785;2H-Pyran-4-carboxylicacid,tetrahydro-4-methyl-;SCHEMBL1944466;DTXSID90468736;VZWFVINYTCLXGC-UHFFFAOYSA-N;AKOS011879259;CS-W003821;PB34675;AC-29423;BS-13319;SY012396;4-methyl-tetrahydro-pyran-4-carboxylic acid;FT-0684831;EN300-64433;4-methyl tetrahydro-2h-pyran-4-carboxylic acid;A855375;4-METHYLTETRAHYDRO-2H-PYRAN-4-CARBOXYLICACID;W-206821;2H-Pyran-4-carboxylicacid,tetrahydro-4-methyl-(9ci);F8887-5099;Z992920340	144.078644	0.8876999999999999	missing	enammol	pluskal_enammol_5003_C5_id
CJFSZWJZSGREJQ-UHFFFAOYSA-N	CJFSZWJZSGREJQ	O=C(O)C1CC(=O)N(c2c(F)cc(F)cc2)C1	O=C(O)C1CC(=O)N(c2c(F)cc(F)cc2)C1	1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;923178-07-8;N-(2,4-Difluorophenyl)pyrrolidin-2-one-4-carboxylic acid;BBL022582;MFCD08444772;STL252567;AKOS000150641;AKOS016342015;AS-5485;BB 0239308;CS-0213105;EN300-36133;N-(2,4-Difluorophenyl)pyrrolidin-2-one-4-carboxylicacid;Z228588490;1-(2,4-Difluoro-phenyl)-5-oxo-pyrrolidine-3-c arboxylic acid	241.05505	1.0216900000000002	both	enammol	pluskal_enammol_5003_C5_id
MFFWEFPNGDBSLN-UHFFFAOYSA-N	MFFWEFPNGDBSLN	O=C(O)C1CC=CCC1C(=O)N1CCCC1	O=C(O)C1CC=CCC1C(=O)N1CCCC1	355830-81-8	355830-81-8;6-(Pyrrolidine-1-carbonyl)-cyclohex-3-enecarboxylic acid;6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid;6-(pyrrolidine-1-carbonyl)cyclohex-3-enecarboxylic acid;6-(pyrrolidin-1-ylcarbonyl)cyclohex-3-ene-1-carboxylic acid;6-(1-PYRROLIDINYLCARBONYL)-3-CYCLOHEXENE-1-CARBOXYLIC ACID;MLS000068665;Oprea1_090646;Oprea1_764784;CHEMBL1888739;DTXSID30349414;HMS1676P13;HMS2164A24;HMS3322G19;STK392305;AKOS000264631;AKOS017274674;SMR000012517;CS-0247031;EN300-35409;SR-01000359577;SR-01000359577-1;Z90310997;6-(PYRROLIDINE-1-CARBONYL)-CYCLOHEX-3-ENECARBOXYLICACID	223.120843	1.2758	positive	enammol	pluskal_enammol_5003_C6_id
CNDLZDNFSPMAQH-UHFFFAOYSA-N	CNDLZDNFSPMAQH	CC1COCCC1C(=O)O	CC1COCCC1C(=O)O	3-methyloxane-4-carboxylic acid	3-methyloxane-4-carboxylic acid;1314972-74-1;3-Methyltetrahydro-2H-pyran-4-carboxylic acid;3-Methyltetrahydro-2H-pyran-4-carboxylicacid;SCHEMBL4506764;AKOS006381349;EN300-84903;Z1205496403	144.078644	0.7436	missing	enammol	pluskal_enammol_5003_C6_id
HHCPFHBJPUWLOB-UHFFFAOYSA-N	HHCPFHBJPUWLOB	O=C(O)c1cc2c(o1)c(F)ccc2	O=C(O)c1cc2c(o1)c(F)ccc2	7-Fluorobenzofuran-2-carboxylic acid	7-Fluorobenzofuran-2-carboxylic acid;385808-59-3;7-fluoro-1-benzofuran-2-carboxylic acid;SCHEMBL2896177;7-Fluorobenzofuran-2-carboxylicacid;MFCD11618705;AKOS005136756;EN300-87981;F84707;Z406682016	180.022272	1.78697	negative	enammol	pluskal_enammol_5003_C6_id
ZONVRPYTUSSRDE-UHFFFAOYSA-N	ZONVRPYTUSSRDE	O=C(O)C1CC(=O)N(c2cc(F)c(F)cc2)C1	O=C(O)C1CC(=O)N(c2cc(F)c(F)cc2)C1	1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;496941-62-9;1-(3,4-difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid;MLS000100181;HMS2307A15;CHEMBL1327051;DTXSID00388017;MFCD03082778;STL100228;AKOS000145207;AKOS016342027;BS-4498;SMR000079977;BB 0239310;CS-0210296;EN300-194291;SR-01000290073;SR-01000290073-1;1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylicacid;1-(3,4-Difluoro-phenyl)-5-oxo-pyrrolidine-3-c arboxylic acid	241.05505	1.0216900000000002	negative	enammol	pluskal_enammol_5003_C6_id
DHJIMIJRRHBMOJ-UHFFFAOYSA-N	DHJIMIJRRHBMOJ	O=C(O)c1c(C(F)F)n2nccc2nc1	O=C(O)c1c(C(F)F)n2nccc2nc1	7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid	7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1160246-20-7;DTXSID101182022;MFCD11215379;STK510276;AKOS005169153;SB85841;CS-0264274;EN300-92502;Z1263738396;7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylicacid	213.034983	1.04147	both	enammol	pluskal_enammol_5003_C6_id
UVKYSMHAIYTTLE-UHFFFAOYSA-N	UVKYSMHAIYTTLE	O=C(O)c1cccc(Cn2ccnn2)c1	O=C(O)c1cccc(Cn2ccnn2)c1	1361004-21-8	1361004-21-8;3-[(1H-1,2,3-triazol-1-yl)methyl]benzoic acid;3-(triazol-1-ylmethyl)benzoic acid;SCHEMBL9284131;AKOS024015849;EN300-307078;3-[(1H-1,2,3-triazol-1-yl)methyl]benzoicacid;Z1509577875	203.069477	0.91518	both	enammol	pluskal_enammol_5003_C6_id
PEEUHPHVIGBEJW-UHFFFAOYSA-N	PEEUHPHVIGBEJW	Cc1n[nH]c(=O)c(C(=O)O)c1C	Cc1n[nH]c(=O)c(C(=O)O)c1C	5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid	5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid;101861-29-4;3-hydroxy-5,6-dimethylpyridazine-4-carboxylic acid;3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxylic acid;AKOS009097743;AKOS026730301;CS-0439987;EN300-29220;F2147-1145;F8881-6378;Z283408426;5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylicacid	168.053492	0.8207	both	enammol	pluskal_enammol_5003_C6_id
SAAWNQLNUJBOLW-UHFFFAOYSA-N	SAAWNQLNUJBOLW	O=C(O)Cc1cc2ccccc2s1	O=C(O)Cc1cc2ccccc2s1	2-(Benzo[b]thiophen-2-yl)acetic acid	2-(Benzo[b]thiophen-2-yl)acetic acid;75894-07-4;2-(1-benzothiophen-2-yl)acetic acid;1-Benzothiophen-2-Ylacetic Acid;1-benzothien-2-ylacetic acid;Benzo[b]thiophene-2-acetic acid;2FX;2-(Benzo[b]thiophen-2-yl)aceticacid;2-benzothienyl acetic acid;SCHEMBL631264;2-benzo[b]thienyl acetic acid;DTXSID50509336;SAAWNQLNUJBOLW-UHFFFAOYSA-N;benzo[b]thiophen-2-yl-acetic acid;(1-Benzothiophen-2-yl)acetic acid;MFCD09927470;AKOS006312877;DS-14817;SY019670;FT-0716566;C76425;EN300-227281;Q27452970;Z1198265898	192.0245	2.0452700000000004	missing	enammol	pluskal_enammol_5003_C6_id
QTAXIAZVGOANTN-UHFFFAOYSA-N	QTAXIAZVGOANTN	O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1	O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1	7-chloro-4-oxo-4H-chromene-2-carboxylic acid	7-chloro-4-oxo-4H-chromene-2-carboxylic acid;114741-22-9;7-chloro-4-oxochromene-2-carboxylic acid;7-Chloro-4-oxo-4H-chromene-2-carboxylicacid;4H-1-Benzopyran-2-carboxylic acid, 7-chloro-4-oxo-;C10H5ClO4;Oprea1_370506;AI-204/31682012;SCHEMBL6331139;DTXSID10361013;QTAXIAZVGOANTN-UHFFFAOYSA-N;MFCD00847040;AKOS016846023;MB01526;DS-11918;CS-0441449;EN300-256636;O11646;Z1509700849	223.987636	2.5613600000000005	both	enammol	pluskal_enammol_5003_C7_id
KAUAWDMQKHADMP-UHFFFAOYSA-N	KAUAWDMQKHADMP	Cc1c(C)[nH]c(=O)c(C(=O)O)n1	Cc1c(C)[nH]c(=O)c(C(=O)O)n1	57796-64-2	57796-64-2;3-Hydroxy-5,6-dimethylpyrazine-2-carboxylic acid;5,6-dimethyl-3-oxo-3,4-dihydropyrazine-2-carboxylic acid;5,6-dimethyl-2-oxo-1H-pyrazine-3-carboxylic acid;3-Hydroxy-5,6-dimethyl-pyrazine-2-carboxylic acid;NSC204987;SCHEMBL4704103;DTXSID20308570;MFCD26938571;AKOS005208517;AKOS027427010;NSC-204987;DS-18914;CS-0038814;EN300-116885;W16781;3-Hydroxy-5,6-dimethylpyrazine-2-carboxylicacid;A923091;F2113-0069;Z1198235029	168.053492	0.8207	negative	enammol	pluskal_enammol_5003_C7_id
GQYQHAGPALBYDO-UHFFFAOYSA-N	GQYQHAGPALBYDO	Cc1nn(-c2ccccc2)nc1C(=O)O	Cc1nn(-c2ccccc2)nc1C(=O)O	22300-56-7	22300-56-7;5-Methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid;4-Methyl-2-phenyl-1,2,3-triazole-5-carboxylic acid;5-methyl-2-phenyltriazole-4-carboxylic acid;4-Methyl-2-phenyl-2H-1,2,3-triazole-5-carboxylic acid;CDS1_000169;2H-1,2,3-Triazole-4-carboxylic acid, 5-methyl-2-phenyl-;Maybridge1_002457;DivK1c_001209;SCHEMBL316035;HMS548H15;DTXSID60334196;AMY13857;STR04795;MFCD00051653;STK950822;AKOS000114225;SDCCGMLS-0065989.P001;TS-00349;BB 0246689;CS-0308252;FT-0619018;EN300-11248;4-carboxy-5-methyl-2-phenyl-1,2,3-triazole;C80098;A816096;AN-666/13376012;W-206750;Z57041992;2H-1,2,3-Triazole-4-carboxylicacid,5-methyl-2-phenyl-;5-Methyl-2-phenyl-2H-[1,2,3]triazole-4-carbo xylic acid;5-methyl-2-phenyl-2H-[1,2,3]triazole-4-carboxylic acid;5-Methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid #;4-Methyl-2-phenyl-1,2,3-triazole-5-carboxylic acid, AldrichCPR	203.069477	0.97449	missing	enammol	pluskal_enammol_5003_C7_id
CDIVDELLRTUYAB-UHFFFAOYSA-N	CDIVDELLRTUYAB	O=C(O)c1c(F)cc2[nH]cnc2c1	O=C(O)c1c(F)cc2[nH]cnc2c1	5-fluoro-1H-1,3-benzodiazole-6-carboxylic acid	5-fluoro-1H-1,3-benzodiazole-6-carboxylic acid;1360948-07-7;6-Fluoro-1H-benzimidazole-5-carboxylic acid;5-Fluoro-1H-benzo[d]imidazole-6-carboxylic acid;AKOS033756238;5-fluoro-1H-1,3-benzodiazole-6-carboxylicacid;E85898;EN300-206848;Z1551961126	180.033506	0.9170699999999998	positive	enammol	pluskal_enammol_5003_C7_id
CMRYYTDJRPPXJO-UHFFFAOYSA-N	CMRYYTDJRPPXJO	O=C(O)c1cn2c(C(F)F)nnc2cc1	O=C(O)c1cn2c(C(F)F)nnc2cc1	3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid	3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;1247060-64-5;SCHEMBL21818561;CMRYYTDJRPPXJO-UHFFFAOYSA-N;AKOS011675493;EN300-107088;Z979738982;3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylicacid	213.034983	1.04147	both	enammol	pluskal_enammol_5003_C7_id
WRJWKHJGSNPGND-UHFFFAOYSA-N	WRJWKHJGSNPGND	O=C(O)CC1CCCCO1	O=C(O)CC1CCCCO1	13103-40-7	13103-40-7;2-(oxan-2-yl)acetic acid;(Tetrahydro-pyran-2-yl)-acetic acid;(Tetrahydro-pyran-2-yl)acetic acid;2-(Tetrahydro-2H-pyran-2-yl)acetic acid;2-(Tetrahydropyran-2-yl)acetic Acid;Tetrahydro-2H-pyran-2-ylacetic acid;MFCD03990565;(Tetrahydropyran-2-yl)acetic acid;2-(Tetrahydropyran-2-yl)aceticAcid;2H-Pyran-2-acetic acid, tetrahydro-;NoName_321;tetrahydropyranacetic acid;EC-000.1370;2-(oxan-2-yl)acetic'acid;2-(2H-3,4,5,6-tetrahydropyran-2-yl)acetic acid;SCHEMBL1967881;AMY6072;DTXSID00390195;DTXSID70901232;HMS1704N11;AC1470;STK689349;AKOS000303325;AKOS016042344;PB40252;BS-13279;SY044920;BB 0255185;CS-0069618;FT-0641990;FT-0651083;FT-0654573;EN300-104135;Tetrahydro-2H-pyran-2-ylacetic acid, AldrichCPR;J-502565;(S)-METHYL6,6-DIMETHYL-MORPHOLINE-3-CARBOXYLATE;F8889-6574;Z432421618	144.078644	1.0302	missing	enammol	pluskal_enammol_5003_C7_id
DDWVAACSOXMOEM-UHFFFAOYSA-N	DDWVAACSOXMOEM	O=C(O)c1c2ncc(F)cc2ncc1	O=C(O)c1c2ncc(F)cc2ncc1	7-fluoro-1,5-naphthyridine-4-carboxylic acid	7-fluoro-1,5-naphthyridine-4-carboxylic acid;1437790-02-7;SCHEMBL15272338;AKOS033932677;AT22575;7-fluoro-1,5-naphthyridine-4-carboxylicacid;EN300-201018;Z1889706187	192.033506	0.98397	positive	enammol	pluskal_enammol_5003_C7_id
IZBZQUREHISXFJ-UHFFFAOYSA-N	IZBZQUREHISXFJ	Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O	Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O	378758-70-4	378758-70-4;(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid;2-(4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;MFCD01114909;BAS 01058351;DODECYLAMINEHYDROCHLORIDE;SCHEMBL1119950;DTXSID70365436;BBL039643;STK349036;AKOS000308250;LS-05067;CS-0217742;FT-0644534;EN300-83586;A823915;SR-01000362580;SR-01000362580-1;BRD-K55687494-001-01-4;Z1245633641;(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)acetic acid;(4-Chloro-5-methyl-3-trifluoromethylpyrazol-1-yl)acetic acid;1H-Pyrazole-1acetic acid,4-chloro-5-methyl-3-(trifluoromethyl)-;2-(4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)aceticacid	242.00699	1.8389	negative	enammol	pluskal_enammol_5003_C7_id
KNLXDRWBMCSBJL-UHFFFAOYSA-N	KNLXDRWBMCSBJL	O=C(O)c1csc(-c2c(F)cccn2)n1	O=C(O)c1csc(-c2c(F)cccn2)n1	2-(3-fluoropyridin-2-yl)-1,3-thiazole-4-carboxylic acid	2-(3-fluoropyridin-2-yl)-1,3-thiazole-4-carboxylic acid;1427380-08-2;CHC38008;AKOS020181833;CS-0225494;EN300-124054;Z1463990235;2-(3-fluoropyridin-2-yl)-1,3-thiazole-4-carboxylicacid	224.005577	1.6076699999999997	positive	enammol	pluskal_enammol_5003_C8_id
WXHAAPOMKCDXFA-UHFFFAOYSA-N	WXHAAPOMKCDXFA	O=C(O)Cn1cnc(-c2ccccc2)n1	O=C(O)Cn1cnc(-c2ccccc2)n1	2-(3-phenyl-1H-1,2,4-triazol-1-yl)acetic acid	2-(3-phenyl-1H-1,2,4-triazol-1-yl)acetic acid;1368811-52-2;2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid;2-(3-Phenyl-1H-1,2,4-triazol-1-yl)aceticacid;(3-phenyl-1H-1,2,4-triazol-1-yl)acetic acid;SCHEMBL17927906;BBL036813;STL407700;AKOS016042761;VS-13704;CS-0224735;EN300-120626;F3367-0265;Z1509671718	203.069477	0.6496800000000005	both	enammol	pluskal_enammol_5003_C8_id
OFWQREWWEXRWKS-UHFFFAOYSA-N	OFWQREWWEXRWKS	O=C(O)CCn1cc(Cl)c(C(F)(F)F)n1	O=C(O)CCn1cc(Cl)c(C(F)(F)F)n1	3-[4-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid	3-[4-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid;1006470-23-0;3-(4-Chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid;MFCD04969243;3-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;C7H6ClF3N2O2;BBL039904;STK349516;AKOS000309258;CS-0264377;EN300-92673;3-(4-Chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoicacid	242.00699	1.97529	negative	enammol	pluskal_enammol_5003_C8_id
QMUSLNJQXVIBGC-UHFFFAOYSA-N	QMUSLNJQXVIBGC	Cc1c(C(=O)O)sc(C2CCCO2)n1	Cc1c(C(=O)O)sc(C2CCCO2)n1	4-methyl-2-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid	4-methyl-2-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid;1537583-22-4;AKOS014666386;EN300-211993;Z1259144663;4-methyl-2-(oxolan-2-yl)-1,3-thiazole-5-carboxylicacid	213.045964	1.83709	positive	enammol	pluskal_enammol_5003_C8_id
LWVYELNVZVWUHG-UHFFFAOYSA-N	LWVYELNVZVWUHG	O=C(O)c1cc2nccnc2cc1F	O=C(O)c1cc2nccnc2cc1F	7-fluoroquinoxaline-6-carboxylic acid	7-fluoroquinoxaline-6-carboxylic acid;1795294-28-8;SCHEMBL21816325;7-fluoroquinoxaline-6-carboxylicacid;AKOS026744616;EN300-191364;Z1934935800	192.033506	0.9839699999999998	negative	enammol	pluskal_enammol_5003_C8_id
QYORNABIQXMJPL-UHFFFAOYSA-N	QYORNABIQXMJPL	O=C(O)c1c2nc[nH]c2cc(F)c1	O=C(O)c1c2nc[nH]c2cc(F)c1	6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid	6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid;1193387-31-3;6-fluoro-1H-benzimidazole-4-carboxylic acid;6-Fluoro-1H-benzoimidazole-4-carboxylic acid;6-Fluoro-1H-benzo[d]imidazole-4-carboxylic acid;SCHEMBL15093624;QYORNABIQXMJPL-UHFFFAOYSA-N;MFCD12912801;AKOS008140253;SB31633;6-fluoro-benzimidazole-4-carboxylic acid;BS-13845;6-fluoro-3H-benzimidazole-4-carboxylic acid;CS-0216531;EN300-50091;F76084;5-fluoro-1H-1,3-benzodiazole-7-carboxylic acid;5-Fluoro-1H-benzo[d]imidazole-7-carboxylic acid;AB01002666-01;Z607822404	180.033506	0.91707	both	enammol	pluskal_enammol_5003_C8_id
WFCIGPLIXGCKJT-UHFFFAOYSA-N	WFCIGPLIXGCKJT	CC1CCCC(C(=O)O)O1	CC1CCCC(C(=O)O)O1	6-methyloxane-2-carboxylic acid	6-methyloxane-2-carboxylic acid;854695-95-7;6-methyloxane-2-carboxylicacid;AKOS006386426;EN300-261503;Z1205497461	144.078644	1.0286	missing	enammol	pluskal_enammol_5003_C8_id
DFFNLAUFNKNYSX-UHFFFAOYSA-N	DFFNLAUFNKNYSX	CC(C(=O)O)c1ccccc1F	CC(C(=O)O)c1ccccc1F	2-(2-fluorophenyl)propanoic acid	2-(2-fluorophenyl)propanoic acid;73041-90-4;2-(2-Fluoro-phenyl)-propionic acid;SCHEMBL824969;2-(2-fluorophenyl)propanoicacid;2-(2-Fluorophenyl)propionic acid;DFFNLAUFNKNYSX-UHFFFAOYSA-N;YCA04190;AKOS010488657;CS-0259433;EN300-73329;F80257;Z792377276	168.058658	1.95909	missing	enammol	pluskal_enammol_5003_C8_id
RXKVDCNQFKONLD-UHFFFAOYSA-N	RXKVDCNQFKONLD	CN(C)C(=O)Nc1cc(Cl)c(C(=O)O)cc1	CN(C)C(=O)Nc1cc(Cl)c(C(=O)O)cc1	2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid	"2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid;59587-01-8;enamine;2-Chloro-4-(dimethylcarbamoylamino)benzoic acid;U6JCT6POEL;CGA-15140;2-Chloro-4-((dimethylcarbamoyl)amino)benzoic acid;N-(3-Chloro-4-carboxyphenyl)-N',N'-dimethylurea;UNII-U6JCT6POEL;Chlorotoluron-benzoic acid;DTXSID601028382;MFCD14659074;AKOS010658489;AS-77855;Chlorotoluron benzoic acid (CGA 15140);CS-0199176;D97634;EN300-113101;2-chloro-4-[(dimethylcarbamoyl)amino]benzoicacid;Q27290753;Z816008000;""2-Chloro-4-[[(dimethylamino)carbonyl]amino]benzoic acid (ACI); 2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid; CGA 15140; N-(3-Chloro-4-carboxyphenyl)-N',N'-dimethylurea; Benzoic acid, 2-chloro-4-[[(dimethylamino)carbonyl]amino]- (9CI, ACI)"""	242.04582	1.6963800000000002	both	enammol	pluskal_enammol_5003_C9_id
VODQLTAWGPQMGI-UHFFFAOYSA-N	VODQLTAWGPQMGI	CC1CCC(CC(=O)O)O1	CC1CCC(CC(=O)O)O1	2-(5-methyloxolan-2-yl)acetic acid	2-(5-methyloxolan-2-yl)acetic acid;5584-00-9;2-(5-methyloxolan-2-yl)aceticacid;AKOS006379025;5-methyl-tetrahydrofuran-2-acetic acid;EN300-298501;Z1205494903	144.078644	1.0286	missing	enammol	pluskal_enammol_5003_C9_id
UYFODXZGBHYHBR-UHFFFAOYSA-N	UYFODXZGBHYHBR	O=C(O)c1c(F)cc(OC(F)F)cc1F	O=C(O)c1c(F)cc(OC(F)F)cc1F	4-(difluoromethoxy)-2,6-difluorobenzoic acid	4-(difluoromethoxy)-2,6-difluorobenzoic acid;1214367-17-5;SCHEMBL20639114;UYFODXZGBHYHBR-UHFFFAOYSA-N;AKOS033199783;4-(difluoromethoxy)-2,6-difluorobenzoicacid;2,6-Difluoro-4-(difluoromethoxy)benzoic acid;EN300-80875;Z1203138022	224.009657	1.7472800000000002	negative	enammol	pluskal_enammol_5003_C9_id
VZRQCALDRRWTLU-UHFFFAOYSA-N	VZRQCALDRRWTLU	CC(Cn1ccc2ccccc21)C(=O)O	CC(Cn1ccc2ccccc21)C(=O)O	3-(1H-Indol-1-yl)-2-methylpropanoic acid	3-(1H-Indol-1-yl)-2-methylpropanoic acid;221687-63-4;3-indol-1-yl-2-methylpropanoic acid;AKOS009567873;3-(1H-Indol-1-yl)-2-methylpropanoicacid;EN300-205362;Z431542264	203.094629	1.93358	negative	enammol	pluskal_enammol_5003_C9_id
VCLSWKVAHAJSFL-UHFFFAOYSA-N	VCLSWKVAHAJSFL	O=C(O)c1c2OCCOc2ccc1	O=C(O)c1c2OCCOc2ccc1	4442-53-9	"4442-53-9;2,3-dihydro-1,4-benzodioxine-5-carboxylic acid;1,4-Benzodioxan-5-carboxylic acid;2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylic acid;2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid;1,4-benzodioxane-5-carboxylic acid;1,4-Benzodioxin-5-carboxylic acid, 2,3-dihydro-;MFCD00239415;2,3-Dihydro-benzo[1,4]dioxine-5-carboxylic acid;1MM53EOJ8A;2,3-Ethylenedioxybenzoic Acid;2,3-dihydrobenzo[1,4]dioxine-5-carboxylic acid;2,3-DIHYDROBENZO(B)(1,4)DIOXINE-5-CARBOXYLIC ACID;2,3-dihydro-1,4-benzodioxane-5-carboxylic acid;EINECS 224-670-0;SDCCGMLS-0065913.P001;UNII-1MM53EOJ8A;Oprea1_251985;Oprea1_569155;SCHEMBL251991;DTXSID90196168;VCLSWKVAHAJSFL-UHFFFAOYSA-N;STR06783;STK530169;AKOS000126826;AC-2648;CS-W009014;PS-4246;5-Carboxy-2,3-dihydro-1,4-benzodioxin;BP-12062;SY002387;1,4-Benzodioxan-5-carboxylic acid, 98%;AM20061168;B3864;FT-0601133;EN300-43357;A826574;2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylicacid;J-507005;Q27455442;F8889-7531;""2,3,4a,8a-tetrahydro-1,4-benzodioxine-5-carboxylic acid;1,4-Benzodioxan-5-carboxylic Acid"";53E"	180.042259	0.1764699999999999	missing	enammol	pluskal_enammol_5003_C9_id
GGCZGOHSQFDUNX-UHFFFAOYSA-N	GGCZGOHSQFDUNX	CC(C)Cn1cc(C(=O)O)cn1	CC(C)Cn1cc(C(=O)O)cn1	1-Isobutyl-1H-pyrazole-4-carboxylic acid	1-Isobutyl-1H-pyrazole-4-carboxylic acid;1006494-65-0;1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid;1-(2-methylpropyl)pyrazole-4-carboxylic acid;MFCD06805368;1-(2-methylpropyl)-4-pyrazolecarboxylic acid;SCHEMBL15652122;AMY33129;BBL040302;STK350140;AKOS000309018;AB90383;AT16021;1-Isobutyl-1H-pyrazole-4-carboxylicacid;CS-0439664;EN300-92723;A827473;Z381559328	168.089878	1.1825899999999998	positive	enammol	pluskal_enammol_5003_C9_id
MNNZTQAXBCVWKK-UHFFFAOYSA-N	MNNZTQAXBCVWKK	CN(C)C(C(=O)O)c1ccc(Cl)cc1	CN(C)C(C(=O)O)c1ccc(Cl)cc1	6327-71-5	6327-71-5;(4-Chloro-phenyl)-dimethylamino-acetic acid;2-(4-chlorophenyl)-2-(dimethylamino)acetic acid;NSC 50379;NSC50379;SCHEMBL755751;DTXSID40287333;HMS1697E03;MFCD07801112;NSC-50379;AKOS000302902;AKOS016051258;1-(TRICHLOROMETHYL)BUTYLACETATE;(4-chlorophenyl)dimethylaminoacetic acid;AM804169;AS-43722;2-(4-chlorophenyl)-2-dimethylaminoacetic acid;EN300-111083;BRD-A31851303-001-01-8;Z270828822	213.055656	1.97259	positive	enammol	pluskal_enammol_5003_C9_id
LPRQZRAJIVPWFO-UHFFFAOYSA-N	LPRQZRAJIVPWFO	Cn1nc(C(=O)O)cc1OC(F)F	Cn1nc(C(=O)O)cc1OC(F)F	5-(difluoromethoxy)-1-methyl-1H-pyrazole-3-carboxylic acid	5-(difluoromethoxy)-1-methyl-1H-pyrazole-3-carboxylic acid;1239737-39-3;5-(DIFLUOROMETHOXY)-1-METHYLPYRAZOLE-3-CARBOXYLIC ACID;SCHEMBL15881998;AKOS026726523;AT15875;NS-01819;CS-0443042;EN300-139131;Z1696871280;5-(difluoromethoxy)-1-methyl-1H-pyrazole-3-carboxylicacid	192.034648	0.20258	positive	enammol	pluskal_enammol_5003_C9_id
ZZEMYDVVPYLDBT-UHFFFAOYSA-N	ZZEMYDVVPYLDBT	O=C(O)COC1CCOC1	O=C(O)COC1CCOC1	2-(oxolan-3-yloxy)acetic acid	2-(oxolan-3-yloxy)acetic acid;766539-53-1;2-((Tetrahydrofuran-3-yl)oxy)acetic acid;2-(oxolan-3-yloxy)aceticacid;SCHEMBL1809034;AKOS012865350;AT38805;CS-0455662;EN300-99391;2-(TETRAHYDROFURAN-3-YLOXY)ACETIC ACID;Z1138838239	146.057909	-0.1235000000000001	missing	enammol	pluskal_enammol_5003_C10_id
KTMMGHZULUOVAV-UHFFFAOYSA-N	KTMMGHZULUOVAV	CC(C)c1c(C(=O)O)cnn1C	CC(C)c1c(C(=O)O)cnn1C	1-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid	1-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1152579-63-9;1-methyl-5-propan-2-ylpyrazole-4-carboxylic acid;SCHEMBL14189820;CWB57963;STL588776;AKOS009227437;CS-0251632;EN300-55465;1-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylicacid;Z359317796	168.089878	1.13228	positive	enammol	pluskal_enammol_5003_C10_id
UOCNTRAAJNWDND-UHFFFAOYSA-N	UOCNTRAAJNWDND	COc1c2oc(C(=O)O)cc2ccc1	COc1c2oc(C(=O)O)cc2ccc1	7-Methoxybenzofuran-2-carboxylic acid	7-Methoxybenzofuran-2-carboxylic acid;4790-79-8;7-Methoxy-1-benzofuran-2-carboxylic acid;7-Methoxy-2-benzofurancarboxylic acid;MFCD00060516;2-Benzofurancarboxylic acid, 7-methoxy-;Bionet2_000463;7-methoxybenzofuran-2-carboxylicacid;Oprea1_763528;SCHEMBL978037;7-methoxybenzofuran-2-carboxylate;DTXSID40345644;HMS1365F01;7methoxybenzofuran-2-carboxylic acid;BBL028086;CCG-53440;STL026281;AKOS000103499;7-methoxy-benzofuran-2-carboxylic acid;7-Methoxybenzo(b)furan-2-carboxylic acid;SY025994;7-Methoxy-1-benzofuran-2-carboxylic acid #;7-Methoxy-2-benzofurancarboxylic acid, 97%;CS-0046218;FT-0600568;EN300-37035;10P-977;A827384;J-519295;SR-01000642605-1;8-HYDROXY-NAPHTHALENE-1-CARBOXYLICACIDMETHYLESTER;F2106-0104;Z111570848	192.042259	1.19406	negative	enammol	pluskal_enammol_5003_C10_id
NBRGBJYDSHESTK-UHFFFAOYSA-N	NBRGBJYDSHESTK	O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1	O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1	3-benzamidopyridine-4-carboxylic acid	3-benzamidopyridine-4-carboxylic acid;1461601-05-7;CHEMBL3774975;3-benzamidopyridine-4-carboxylicacid;BDBM50153344;AKOS013717144;FT-0730406;EN300-301730;Z1227700077	242.069142	1.5420699999999998	both	enammol	pluskal_enammol_5003_C10_id
MNYZGNSHBPLAFN-UHFFFAOYSA-N	MNYZGNSHBPLAFN	O=C(O)CNC(=O)c1ccccn1	O=C(O)CNC(=O)c1ccccn1	Picolinoylglycine	Picolinoylglycine;5616-29-5;2-(pyridin-2-ylformamido)acetic acid;2-[(pyridin-2-yl)formamido]acetic acid;2-(picolinamido)acetic acid;2-(pyridine-2-carbonylamino)acetic Acid;CHEMBL221255;CHEBI:89884;N-(pyridin-2-ylcarbonyl)glycine;2-((pyridin-2-yl)formamido)acetic acid;[(pyridin-2-ylcarbonyl)amino]acetic acid;SCHEMBL1219736;MNYZGNSHBPLAFN-UHFFFAOYSA-N;BDBM50328020;AKOS000133442;2-[(pyridin-2-yl)formamido]aceticacid;CS-0262571;EN300-83280;2-[(2-PYRIDYLCARBONYL)AMINO]ACETIC ACID;Q27162068;Z228588744	180.053492	-0.1587100000000003	positive	enammol	pluskal_enammol_5003_C10_id
VVKVBQDZJLGAFG-UHFFFAOYSA-N	VVKVBQDZJLGAFG	Cn1cc(CCC(=O)O)c2ccccc21	Cn1cc(CCC(=O)O)c2ccccc21	7479-20-1	7479-20-1;3-(1-methyl-1H-indol-3-yl)propanoic acid;3-(1-Methyl-1H-indol-3-yl)-propionic acid;3-(1-methylindol-3-yl)propanoic acid;MFCD01548325;NSC401600;SCHEMBL1326755;1-Methylindole-3-propionic acid;DTXSID80322590;VVKVBQDZJLGAFG-UHFFFAOYSA-N;HMS1695B16;STL472215;AKOS000262993;NSC-401600;3-(1-methyl-indole-3-yl)propanoic acid;NS-02107;3-(1-Methyl-1H-indol-3-yl)propionic acid;CS-0207361;EN300-105320;SR-01000324996;SR-01000324996-1;Q27463869;3-(1-Methyl-1H-indol-3-yl)propanoic acid, AldrichCPR;Z335290460;NMI	203.094629	1.71237	positive	enammol	pluskal_enammol_5003_C10_id
PIZCTIAZNNVZBR-UHFFFAOYSA-N	PIZCTIAZNNVZBR	Cc1c(Cl)c(C(F)F)nn1CC(=O)O	Cc1c(Cl)c(C(F)F)nn1CC(=O)O	[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid	[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid;512809-57-3;2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-(4-Chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid;MFCD03419334;(4-Chloro-3-difluoromethyl-5-methyl-pyrazol-1-yl)-acetic acid;SCHEMBL15485146;BBL038278;STK301628;AKOS000308065;LS-06456;CS-0217734;EN300-83546;2-(4-chloro-3-difluoromethyl-5-methyl-pyrazol-1-yl)acetic acid;(4-chloro-3-difluoromethyl-5-methyl-pyrazol-1-yl)-acetic acid, AldrichCPR;2-(4-Chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)aceticacid	224.016412	1.7576999999999996	negative	enammol	pluskal_enammol_5003_C10_id
LIXFURHZDYVNLV-UHFFFAOYSA-N	LIXFURHZDYVNLV	CN(C)C(C(=O)O)c1ccccc1Cl	CN(C)C(C(=O)O)c1ccccc1Cl	1007878-92-3	1007878-92-3;2-(2-chlorophenyl)-2-(dimethylamino)acetic acid;(2-CHLORO-PHENYL)-DIMETHYLAMINO-ACETIC ACID;SCHEMBL753979;MFCD09880585;AKOS005265486;(2-chlorophenyl)dimethylaminoacetic acid;AM805893;AS-39578;EN300-111089;2-(2-chlorophenyl)-2-(dimethylamino)aceticacid;Z448003300	213.055656	1.97259	positive	enammol	pluskal_enammol_5003_C10_id
MZOCFIBSONGMJF-UHFFFAOYSA-N	MZOCFIBSONGMJF	COc1c(C(=O)O)oc2ccccc12	COc1c(C(=O)O)oc2ccccc12	3-methoxy-1-benzofuran-2-carboxylic acid	3-methoxy-1-benzofuran-2-carboxylic acid;104315-56-2;3-methoxybenzofuran-2-carboxylic acid;SCHEMBL1760957;DTXSID20876224;MZOCFIBSONGMJF-UHFFFAOYSA-N;methoxybenzofuran-2-carboxylic acid;3-methoxybenzofuran-2-carboxylicacid;MFCD14280955;AKOS000265227;2-Benzofurancarboxylic acid, 3-methoxy-;AS-40399;CS-0062559;EN300-155344;Z1201627624	192.042259	1.19406	negative	enammol	pluskal_enammol_5003_C11_id
DLFRWILZUBBIOA-UHFFFAOYSA-N	DLFRWILZUBBIOA	CC1=Nc2cccc(C(=O)O)c2C1(C)C	CC1=Nc2cccc(C(=O)O)c2C1(C)C	2,3,3-trimethyl-3H-indole-4-carboxylic acid	2,3,3-trimethyl-3H-indole-4-carboxylic acid;1361397-78-5;2,3,3-Trimethyl-4-carboxy-3H-indole;2,3,3-trimethylindole-4-carboxylic acid;SCHEMBL101046;DLFRWILZUBBIOA-UHFFFAOYSA-N;2,3,3-trimethyl-3H-indole-4-carboxylicacid;EN300-297945	203.094629	2.2783700000000007	both	enammol	pluskal_enammol_5003_C11_id
LFUBLXXJJYZGNK-UHFFFAOYSA-N	LFUBLXXJJYZGNK	CCc1c(C(=O)O)cnn1CC	CCc1c(C(=O)O)cnn1CC	1,5-diethyl-1H-pyrazole-4-carboxylic acid	1,5-diethyl-1H-pyrazole-4-carboxylic acid;1007541-98-1;1,5-diethylpyrazole-4-carboxylic acid;AKOS003673114;1,5-diethyl-1H-pyrazole-4-carboxylicacid;CS-0224051;EN300-117621;Z802540770	168.089878	1.05418	positive	enammol	pluskal_enammol_5003_C11_id
ZPXHGRCNSBEEOL-UHFFFAOYSA-N	ZPXHGRCNSBEEOL	O=C(O)c1cc(NC(=O)c2cnccc2)ccc1	O=C(O)c1cc(NC(=O)c2cnccc2)ccc1	3-[(pyridin-3-ylcarbonyl)amino]benzoic acid	3-[(pyridin-3-ylcarbonyl)amino]benzoic acid;72733-84-7;3-(nicotinamido)benzoic acid;3-(pyridine-3-carbonylamino)benzoic Acid;3-(pyridine-3-amido)benzoic acid;3-(nicotinamido)benzoicacid;Oprea1_830634;SCHEMBL10940026;STK520793;AKOS000106256;CS-0455296;EN300-36491;J-511444;Z228588462	242.069142	1.54207	both	enammol	pluskal_enammol_5003_C11_id
JMXMNHHISPYCJY-UHFFFAOYSA-N	JMXMNHHISPYCJY	Cc1c(-c2ccccn2)cccc1C(=O)O	Cc1c(-c2ccccn2)cccc1C(=O)O	2-methyl-3-(pyridin-2-yl)benzoic acid	2-methyl-3-(pyridin-2-yl)benzoic acid;1423027-85-3;2-methyl-3-pyridin-2-ylbenzoic acid;SCHEMBL18301238;AKOS014882822;2-methyl-3-(pyridin-2-yl)benzoicacid;EN300-117846;Z1263879080	213.078979	2.26578	positive	enammol	pluskal_enammol_5003_C11_id
FCYBBDFUBSEGMX-UHFFFAOYSA-N	FCYBBDFUBSEGMX	O=C(O)c1n[nH]c2c1CCC2	O=C(O)c1n[nH]c2c1CCC2	5932-32-1	5932-32-1;1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid;884497-47-6;1,4,5,6-Tetrahydro-cyclopentapyrazole-3-carboxylic acid;1H,4H,5H,6H-Cyclopenta[C]Pyrazole-3-Carboxylic Acid;2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid;1,4,5,6-tetrahydrocyclopentapyrazole-3-carboxylic acid;3-cyclopentapyrazolecarboxylic acid, 1,4,5,6-tetrahydro-;MFCD01248822;CYCLOPENTAPYRAZOLE-3-CARBOXYLIC ACID;2,4,5,6-Tetrahydro-3-cyclopentapyrazolecarboxylic acid;CHEMBL128604;2,4,5,6-Tetrahydrocyclopentapyrazole-3-carboxylic acid;2,4,5,6-Tetrahydro-cyclopentapyrazole-3-carboxylic acid;ChemDiv3_014408;EC-000.1364;Oprea1_415453;SCHEMBL1663622;SCHEMBL16629837;2,4,5,6-Tetrahydrocyclopenta[c]pyrazole-3-carboxylicacid;DTXSID90974746;FCYBBDFUBSEGMX-UHFFFAOYSA-N;HMS1513O20;CS-D1767;BBL018891;BDBM50132140;MFCD05863684;STK387519;AKOS000271376;AKOS000441635;AB08420;AB89910;CS-W000372;DG-0059;IDI1_030206;AM804102;SY026357;BB 0219108;FT-0646366;EN300-41431;AB00667834-01;A832267;SR-01000597146;J-503951;SR-01000597146-1;2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid;Z57683732;2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate;3-Cyclopentapyrazolecarboxylic acid, 2,4,5,6-tetrahydro;3-Cyclopentapyrazolecarboxylicacid,2,4,5,6-tetrahydro-;F0452-7554;F8880-5931;1,4,5,6-tetrahydrocyclopenta [c]pyrazole-3-carboxylic acid;1,4,5,6-Tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid, AldrichCPR	152.058577	0.4324699999999997	positive	enammol	pluskal_enammol_5003_C11_id
ZTTZZANBKIRNFC-UHFFFAOYSA-N	ZTTZZANBKIRNFC	O=C(O)CCn1cnc2c(scc2)c1=O	O=C(O)CCn1cnc2c(scc2)c1=O	1096966-40-3	1096966-40-3;3-(4-Oxothieno[3,2-d]pyrimidin-3(4H)-yl)propanoic acid;3-(4-oxothieno[3,2-d]pyrimidin-3-yl)propanoic acid;3-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}propanoic acid;AKOS009154940;CS-0239708;EN300-218041;3-(4-Oxothieno[3,2-d]pyrimidin-3(4H)-yl)propanoicacid	224.025563	1.40417	both	enammol	pluskal_enammol_5003_C11_id
AEEOHJDEILSIJN-UHFFFAOYSA-N	AEEOHJDEILSIJN	CC(=O)Nc1c(C(=O)O)nccc1	CC(=O)Nc1c(C(=O)O)nccc1	3-acetamidopyridine-2-carboxylic acid	3-acetamidopyridine-2-carboxylic acid;3303-18-2;3-Acetamidopicolinicacid;3-Acetamidopicolinic acid;SCHEMBL3573826;AKOS026338102;EN300-136629;Z1255368060	180.053492	0.3028799999999995	missing	enammol	pluskal_enammol_5003_C11_id
WRSJNCVKPWFCPM-DTWKUNHWSA-N	WRSJNCVKPWFCPM	O=C(O)C1CC1c1cc(F)ccc1	O=C(O)[C@@H]1C[C@H]1c1cc(F)ccc1	(1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid	(1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid;Trans-2-(3-fluoro-phenyl)-cyclopropanecarboxylic acid;175168-72-6;rel-(1R,2R)-2-(3-Fluorophenyl)cyclopropane-1-carboxylic acid;220353-81-1;rac-(1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid, trans;(1R,2R)-2-(3-Fluorophenyl)cyclopropanecarboxylic Acid;starbld0008235;SCHEMBL4134145;WRSJNCVKPWFCPM-DTWKUNHWSA-N;AC8127;AKOS034824781;AS-72300;CS-0044563;EN300-198287;rac-trans-2-(3-fluoro-phenyl)cyclopropanecarboxylic acid;Z2309887928;rac-trans-2-(3-fluoro-phenyl)-cyclopropanecarboxylic acid;rac-(1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid;trans-(+/-)-2-(3-fluoro-phenyl)-cyclopropanecarboxylic acid	180.058658	1.95909	missing	enammol	pluskal_enammol_5003_C12_id
UFMMFQJSODNLIG-UHFFFAOYSA-N	UFMMFQJSODNLIG	CCn1nc(C)c(C(=O)O)c1C	CCn1nc(C)c(C(=O)O)c1C	1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid	1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;108444-24-2;1-ethyl-3,5-dimethylpyrazole-4-carboxylic acid;MFCD03419332;SCHEMBL8306766;1-Ethyl-3,5-dimethyl-1 H -pyrazole-4-carboxylic acid;DTXSID80360694;BBL029983;STK298761;AKOS000307957;VS-09543;BB 0219269;CS-0077349;EN300-65876;D73899;1-ethyl-3,5-dimethylpyrazole-4-car-boxylic acid;1-Ethyl-3,5-dimethyl-pyrazole-4-carboxylic acid;F3379-0312;Z275169806;1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR	168.089878	1.05391	positive	enammol	pluskal_enammol_5003_C12_id
UPRYOSPWSCDFEL-UHFFFAOYSA-N	UPRYOSPWSCDFEL	CC(C)(C)C(=O)N1CCCC(C(=O)O)C1	CC(C)(C)C(=O)N1CCCC(C(=O)O)C1	1-(2,2-dimethylpropanoyl)piperidine-3-carboxylic acid	1-(2,2-dimethylpropanoyl)piperidine-3-carboxylic acid;923177-08-6;1-Pivaloylpiperidine-3-carboxylic acid;SCHEMBL11922963;MFCD08445142;STL261793;1-Pivaloylpiperidine-3-carboxylicacid;AKOS000130744;AKOS017258567;LS-06127;CS-0251613;EN300-55370;J-502888;Z85893772	213.136493	1.3557	both	enammol	pluskal_enammol_5003_C12_id
KVQHDBXIAODINU-UHFFFAOYSA-N	KVQHDBXIAODINU	CCc1c2[nH]cc(CC(=O)O)c2ccc1	CCc1c2[nH]cc(CC(=O)O)c2ccc1	2-(7-ethyl-1H-indol-3-yl)acetic acid	2-(7-ethyl-1H-indol-3-yl)acetic acid;191674-95-0;SCHEMBL6131640;AKOS011637563;2-(7-ethyl-1H-indol-3-yl)aceticacid;CS-0259474;EN300-73466;F2169-0439;Z978942544	203.094629	1.81956	positive	enammol	pluskal_enammol_5003_C12_id
CCRGDNIETIHGAG-UHFFFAOYSA-N	CCRGDNIETIHGAG	O=C(O)c1c2CCCn2nc1	O=C(O)c1c2CCCn2nc1	5,6-Dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylic acid	5,6-Dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylic acid;796729-10-7;MFCD11846937;SCHEMBL5122932;5,6-Dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylicacid;DTXSID20740239;4H-Pyrrolo[1,2-b]pyrazole-3-carboxylic acid, 5,6-dihydro-;AKOS016000314;AB64655;AM90270;CS-W007145;DS-13986;SY205500;FT-0745695;EN300-244267;F14460;A864824;Z1255365776;4H,5H,6H-PYRROLO[1,2-B]PYRAZOLE-3-CARBOXYLIC ACID	152.058577	0.4180799999999998	positive	enammol	pluskal_enammol_5003_C12_id
NTILPFUDSBFNQU-UHFFFAOYSA-N	NTILPFUDSBFNQU	Cc1c(C)n2c(=O)c(C(=O)O)cnc2s1	Cc1c(C)n2c(=O)c(C(=O)O)cnc2s1	79932-56-2	79932-56-2;2,3-Dimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid;2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid;DTXSID80532152;2,3-Dimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylicacid;MFCD08753752;STL476650;AKOS000111449;BB 0238577;CS-0080674;D74243;EN300-126247;Z1203159816;2,3-Dimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimid ine-6-carboxylic acid	224.025563	1.59259	positive	enammol	pluskal_enammol_5003_C12_id
OVDDTXIRGQDFRM-UHFFFAOYSA-N	OVDDTXIRGQDFRM	O=C(O)c1c(Cn2cccn2)c2ccccc2o1	O=C(O)c1c(Cn2cccn2)c2ccccc2o1	3-(1H-pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid	3-(1H-pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid;1152519-08-8;3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid;CWB51908;AKOS009252759;EN300-64565;Z362017996;3-(1H-pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylicacid;3-[(1H-pyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid	242.069142	1.83796	both	enammol	pluskal_enammol_5003_C12_id
ULIRBHOZFGBPQN-UHFFFAOYSA-N	ULIRBHOZFGBPQN	Cn1cc(-c2c(C(=O)O)occ2)cn1	Cn1cc(-c2c(C(=O)O)occ2)cn1	3-(1-methyl-1H-pyrazol-4-yl)furan-2-carboxylic acid	3-(1-methyl-1H-pyrazol-4-yl)furan-2-carboxylic acid;1934391-99-7;3-(1-methylpyrazol-4-yl)furan-2-carboxylic acid;AKOS033919737;EN300-178318;3-(1-methyl-1H-pyrazol-4-yl)furan-2-carboxylicacid;Z1837102843	192.053492	0.94357	both	enammol	pluskal_enammol_5003_C12_id
MVQOOJNHXHBCGK-UHFFFAOYSA-N	MVQOOJNHXHBCGK	O=C(O)C1(c2ccccc2F)CC1	O=C(O)C1(c2ccccc2F)CC1	306298-00-0	306298-00-0;1-(2-fluorophenyl)cyclopropanecarboxylic acid;1-(2-fluorophenyl)cyclopropane-1-carboxylic acid;1-(2-Fluoro-phenyl)-cyclopropanecarboxylic acid;CYCLOPROPANECARBOXYLIC ACID, 1-(2-FLUOROPHENYL)-;MFCD07186439;SCHEMBL301133;DTXSID60390232;AKOS000265857;AB30581;CS-W017213;AS-46665;SY079491;BB 0217979;FT-0690613;EN300-80847;E10037;J-503016;Z825741286;1-(2-Fluorophenyl)cyclopropanecarboxylic acid, AldrichCPR	180.058658	1.88719	missing	enammol	pluskal_enammol_5003_C13_id
CSOYACNIOQHFQZ-UHFFFAOYSA-N	CSOYACNIOQHFQZ	O=C(O)c1nn2CCCc2c1	O=C(O)c1nn2CCCc2c1	5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid	5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid;796729-03-8;4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid;MFCD11846936;5,6-Dihydro-4H-pyrrolo[1,2-b]-pyrazole-2-carboxylic acid;5,6-dihydro-4H-pyrrolo(1,2-b)pyrazole-2-carboxylic acid;SCHEMBL1423019;5,6-Dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylicacid;DTXSID00463636;CSOYACNIOQHFQZ-UHFFFAOYSA-N;AKOS015920014;AM90269;CS-W018877;FS-3146;SY104862;BB 0262074;FT-0716699;EN300-112707;A839735;J-516531;F8881-7859;Z1255361495;4H-Pyrrolo[1,2-b]pyrazole-2-carboxylic acid, 5,6-dihydro-	152.058577	0.4180799999999997	positive	enammol	pluskal_enammol_5003_C13_id
IKTJMKYSKNYTJM-UHFFFAOYSA-N	IKTJMKYSKNYTJM	CC(CC(=O)O)c1c[nH]c2ccccc12	CC(CC(=O)O)c1c[nH]c2ccccc12	3-(1H-indol-3-yl)butanoic acid	3-(1H-indol-3-yl)butanoic acid;3569-20-8;3-(1H-Indol-3-yl)-butyric acid;MFCD00081139;3-(1H-indol-3-yl)-butanoic acid;NSC119448;Indole-3-propionic acid, .beta.-methyl-;1H-Indole-3-propanoic acid, .beta.-methyl-;3-(3-indolyl)butyric acid;Oprea1_380766;SCHEMBL3656418;DTXSID10297929;3-(1H-Indol-3-yl)-butyricacid;IKTJMKYSKNYTJM-UHFFFAOYSA-N;3-(1 h-indol-3-yl)-butyric acid;STK349599;AKOS000309864;NSC-119448;NCGC00319475-01;CS-0262774;EN300-83700;AB01315998-02;Z275127490	203.094629	2.26297	missing	enammol	pluskal_enammol_5003_C13_id
PAWGGENWLINYCI-UHFFFAOYSA-N	PAWGGENWLINYCI	O=C(O)c1c(Cl)cnn1C1CCCC1	O=C(O)c1c(Cl)cnn1C1CCCC1	4-chloro-1-cyclopentyl-1H-pyrazole-5-carboxylic acid	4-chloro-1-cyclopentyl-1H-pyrazole-5-carboxylic acid;1006493-95-3;4-chloro-2-cyclopentylpyrazole-3-carboxylic acid;MFCD06805240;BBL040295;STK350123;AKOS000308845;CS-0264387;EN300-92688;4-chloro-1-cyclopentyl-1H-pyrazole-5-carboxylicacid;Z1263738582	214.050905	2.29509	negative	enammol	pluskal_enammol_5003_C13_id
MSNJGLIZTIZCLS-UHFFFAOYSA-N	MSNJGLIZTIZCLS	COc1cc2ncc(C(=O)O)n2cc1	COc1cc2ncc(C(=O)O)n2cc1	7-METHOXYIMIDAZO[1,2-A]PYRIDINE-3-CARBOXYLIC ACID	7-METHOXYIMIDAZO[1,2-A]PYRIDINE-3-CARBOXYLIC ACID;944902-97-0;SCHEMBL9941702;MSNJGLIZTIZCLS-UHFFFAOYSA-N;AMY36370;AKOS006302286;AB61205;CS-0083417;EN300-256613;imidazo[1,2-a]pyridine-3-carboxylic acid,7-methoxy-;7-METHOXYIMIDAZO[1,2-A]PYRIDINE-3-CARBOXYLICACID;Z1198278368	192.053492	0.3097699999999999	positive	enammol	pluskal_enammol_5003_C13_id
PKTDVEIIOHCFMB-UHFFFAOYSA-N	PKTDVEIIOHCFMB	Cc1nn(CCC(=O)O)c(C)c1	Cc1nn(CCC(=O)O)c(C)c1	3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid	3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid;72145-01-8;3-(3,5-Dimethyl-pyrazol-1-yl)-propionic acid;3-(3,5-dimethylpyrazol-1-yl)propanoic acid;MFCD00749304;3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PROPANOICACID;ChemDiv3_011394;SCHEMBL855066;DTXSID80389628;HMS1505F20;BBL007781;STK298851;AKOS000263946;FS-1863;SDCCGMLS-0065500.P001;IDI1_028952;SY079208;BB 0218040;CS-0117013;EU-0001581;FT-0677199;3-(3,5-Dimethyl-1-pyrazolyl)propanoic Acid;EN300-26032;SR-01000400269;SR-01000400269-1;F1011-0339;Z220436280	168.089878	0.8652200000000001	positive	enammol	pluskal_enammol_5003_C13_id
VIYHNGKWSFKLEO-UHFFFAOYSA-N	VIYHNGKWSFKLEO	O=C(O)C1(c2c(F)cc(F)cc2)CCOCC1	O=C(O)C1(c2c(F)cc(F)cc2)CCOCC1	4-(2,4-difluorophenyl)oxane-4-carboxylic acid	4-(2,4-difluorophenyl)oxane-4-carboxylic acid;1423027-56-8;AKOS013886321;CS-0224708;4-(2,4-difluorophenyl)oxane-4-carboxylicacid;EN300-120531;Z1238481043;4-(2,4-difluorophenyl)tetrahydro-2H-pyran-4-carboxylic acid	242.075451	2.04289	negative	enammol	pluskal_enammol_5003_C13_id
AACCTXYABLUXPH-UHFFFAOYSA-N	AACCTXYABLUXPH	CCc1c(C(=O)O)n2cc(Cl)ccc2n1	CCc1c(C(=O)O)n2cc(Cl)ccc2n1	6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid	6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1216142-18-5;MFCD14551378;SCHEMBL14770310;AKOS017559502;NS-02791;SY166328;CS-0047635;EN300-192218;Z1493055871;6-Chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylicAcid	224.035255	1.92467	positive	enammol	pluskal_enammol_5003_C13_id
OAFRCZCYWOFYGI-UHFFFAOYSA-N	OAFRCZCYWOFYGI	O=C(O)Cc1cc2c(cc1)[nH]c(=O)[nH]2	O=C(O)Cc1cc2c(cc1)[nH]c(=O)[nH]2	90417-51-9	90417-51-9;2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetic acid;2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetic acid;2-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)acetic acid;SCHEMBL1827547;DTXSID30597271;2,3-DIHYDRO-2-OXO-1H-BENZO[D]IMIDAZOLE-5-ACETIC ACID;AKOS022795206;2-Hydroxy-1H-benzimidazole-6-acetic acid;FT-0722270;EN300-177088;1h-benzimidazole-5-acetic acid,2,3-dihydro-2-oxo-;(2-Oxo-2,3-dihydro-1H-benzimidazol-5-yl)acetic acid;Z1262531346;2-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)aceticacid	192.053492	0.9000599999999999	both	enammol	pluskal_enammol_5003_C14_id
LUGRUQKMQDKPLR-UHFFFAOYSA-N	LUGRUQKMQDKPLR	Cc1cc2c(cc1)n(CCC(=O)O)cc2	Cc1cc2c(cc1)n(CCC(=O)O)cc2	3-(5-methyl-1H-indol-1-yl)propanoic acid	3-(5-methyl-1H-indol-1-yl)propanoic acid;18108-86-6;3-(5-methylindol-1-yl)propanoic acid;MFCD18064678;1H-Indole-1-propanoic acid, 5-methyl-;CHEMBL3486922;SCHEMBL13345643;DTXSID60679892;STL468537;AKOS005175282;LS-04968;3-(5-methyl-1H-indol-1-yl)propanoicacid;CS-0214681;EN300-186619	203.094629	1.94129	both	enammol	pluskal_enammol_5003_C14_id
IHKPPGXEMNAVMC-UHFFFAOYSA-N	IHKPPGXEMNAVMC	O=C(O)c1nn(-c2c(F)cccc2F)cc1	O=C(O)c1nn(-c2c(F)cccc2F)cc1	1-(2,6-difluorophenyl)-1H-pyrazole-3-carboxylic acid	1-(2,6-difluorophenyl)-1H-pyrazole-3-carboxylic acid;1152542-41-0;1-(2,6-difluorophenyl)pyrazole-3-carboxylic acid;CWB54241;AKOS009254146;EN300-91144;1-(2,6-difluorophenyl)-1H-pyrazole-3-carboxylicacid;Z362767050	224.039734	1.6039799999999995	positive	enammol	pluskal_enammol_5003_C14_id
SEJFRTMXMNSUDX-UHFFFAOYSA-N	SEJFRTMXMNSUDX	Cn1cc(-c2cn3ccc(C(=O)O)cc3n2)cn1	Cn1cc(-c2cn3ccc(C(=O)O)cc3n2)cn1	2-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-7-carboxylic acid	2-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-7-carboxylic acid;1375474-20-6;2-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-7-carboxylic acid;AKOS013721286;EN300-97665;Z1227708232;2-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-7-carboxylicacid	242.080376	0.78406	both	enammol	pluskal_enammol_5003_C14_id
CLZBRIBNISBKMK-UHFFFAOYSA-N	CLZBRIBNISBKMK	O=C(O)CCc1nccnc1	O=C(O)CCc1nccnc1	3-(Pyrazin-2-yl)propanoic acid	3-(Pyrazin-2-yl)propanoic acid;6705-34-6;3-(2-pyrazinyl)propanoic acid;3-pyrazin-2-ylpropanoic acid;2-Pyrazinepropanoic acid;3-Pyrazin-2-yl-propionic acid;MFCD09054674;EC-000.1925;2,5-(b-carboxyethyl)pyrazine;3-(Pyrazin-2-yl)propanoicacid;SCHEMBL1648472;DTXSID70590781;AKOS006282555;LS-11592;SY131796;FT-0711375;EN300-102615;N12623;J-510944;Z1198184629	152.058577	0.43909	positive	enammol	pluskal_enammol_5003_C14_id
XZGYYDNYYBXBMG-UHFFFAOYSA-N	XZGYYDNYYBXBMG	O=C(O)c1cc(Nc2ccncc2)ccc1	O=C(O)c1cc(Nc2ccncc2)ccc1	3-[(pyridin-4-yl)amino]benzoic acid	3-[(pyridin-4-yl)amino]benzoic acid;3-(pyridin-4-ylamino)benzoic acid;89990-32-9;SCHEMBL10567724;3-(4-Pyridinylamino)benzoic acid;XZGYYDNYYBXBMG-UHFFFAOYSA-N;3-[(pyridin-4-yl)amino]benzoicacid;AKOS008127871;CS-0260670;EN300-75552;Z398934276	214.074228	1.7074699999999998	both	enammol	pluskal_enammol_5003_C14_id
AXUVBHSQWRRJSD-UHFFFAOYSA-N	AXUVBHSQWRRJSD	O=C(O)C1CCc2c1ccc(F)c2	O=C(O)C1CCc2c1ccc(F)c2	628732-48-9	628732-48-9;5-FLUORO-2,3-DIHYDRO-1H-INDENE-1-CARBOXYLIC ACID;SCHEMBL1337775;5-fluoroindan-1-carboxylic acid;5-Fluoro-1-indancarboxylic acid;DTXSID50621204;5-fluoro-indan-1-carboxylic acid;AXUVBHSQWRRJSD-UHFFFAOYSA-N;MFCD11219723;AKOS006306723;AS-39217;CS-0239702;EN300-217971;5-FLUORO-2,3-DIHYDRO-1H-INDENE-1-CARBOXYLICACID	180.058658	1.83068	missing	enammol	pluskal_enammol_5003_C14_id
NZNHRSWYGFKKBQ-UHFFFAOYSA-N	NZNHRSWYGFKKBQ	Cc1n[nH]c(C)c1C(C)C(=O)O	Cc1n[nH]c(C)c1C(C)C(=O)O	2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid	2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;1093416-51-3;AKOS003673025;AKOS016909932;CS-0259091;EN300-72285;2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoicacid;Z951181036	168.089878	1.0505099999999998	positive	enammol	pluskal_enammol_5003_C14_id
AQVHQJVCIKOSGM-UHFFFAOYSA-N	AQVHQJVCIKOSGM	Cn1ncc2c1c(O)cc(C(=O)O)c2	Cn1ncc2c1c(O)cc(C(=O)O)c2	7-hydroxy-1-methyl-1H-indazole-5-carboxylic acid	7-hydroxy-1-methyl-1H-indazole-5-carboxylic acid;1557885-86-5;7-hydroxy-1-methylindazole-5-carboxylic acid;AKOS023770196;AT21704;EN300-171914;7-hydroxy-1-methyl-1H-indazole-5-carboxylicacid;Z1796007418	192.053492	0.0315599999999999	both	enammol	pluskal_enammol_5003_C15_id
LEWKRIWZTYUQFH-UHFFFAOYSA-N	LEWKRIWZTYUQFH	O=C(O)c1nn(-c2c(F)cc(F)cc2)cc1	O=C(O)c1nn(-c2c(F)cc(F)cc2)cc1	1-(2,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid	1-(2,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid;1152533-85-1;1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid;CWB53385;AKOS009260781;EN300-136845;1-(2,4-difluorophenyl)-1H-pyrazole-3-carboxylicacid;Z362757282	224.039734	1.6039799999999995	missing	enammol	pluskal_enammol_5003_C15_id
IMFLJHJZORXYNB-UHFFFAOYSA-N	IMFLJHJZORXYNB	O=C(O)c1cc(C2CC2)no1	O=C(O)c1cc(C2CC2)no1	870704-25-9	870704-25-9;3-CYCLOPROPYL-5-ISOXAZOLECARBOXYLIC ACID;3-Cyclopropylisoxazole-5-carboxylic acid;3-cyclopropyl-1,2-oxazole-5-carboxylic acid;MFCD07357429;SCHEMBL3590347;TQR998;AKOS011597150;3-Cyclopropylisoxazole-5-carboxylicacid;BS-38720;SY168786;CS-0456735;FT-0725735;EN300-199547;F8882-9455;Z975824904	153.042593	1.14078	negative	enammol	pluskal_enammol_5003_C15_id
BKLGWTWENNRQTN-UHFFFAOYSA-N	BKLGWTWENNRQTN	COc1cc(C(=O)O)c(F)c(Cl)c1	COc1cc(C(=O)O)c(F)c(Cl)c1	3-chloro-2-fluoro-5-methoxybenzoic acid	3-chloro-2-fluoro-5-methoxybenzoic acid;879541-47-6;SCHEMBL5187719;BKLGWTWENNRQTN-UHFFFAOYSA-N;AKOS023799828;3-chloro-2-fluoro-5-methoxybenzoicacid;3-Chloro-2-fluoro-5-methoxy-benzoic acid;EN300-253386;Z1486020842	203.99895	1.6687800000000002	negative	enammol	pluskal_enammol_5003_C15_id
RCESRIZDABALBM-UHFFFAOYSA-N	RCESRIZDABALBM	O=C(O)c1ccnn1C1CCCC1	O=C(O)c1ccnn1C1CCCC1	1-cyclopentyl-1H-pyrazole-5-carboxylic acid	1-cyclopentyl-1H-pyrazole-5-carboxylic acid;1006334-24-2;MFCD06805235;2-cyclopentylpyrazole-3-carboxylic acid;SCHEMBL22637693;BBL040293;STK350121;AKOS000308849;1-cyclopentyl-1H-pyrazole-5-carboxylicacid;CS-0264496;FT-0735460;EN300-92897;Z1198171397	180.089878	1.64169	both	enammol	pluskal_enammol_5003_C15_id
SVRPQELBVVTWSW-UHFFFAOYSA-N	SVRPQELBVVTWSW	O=C(O)C1CCC1n1cc(-c2ccccc2)cn1	O=C(O)C1CCC1n1cc(-c2ccccc2)cn1	2-(4-phenyl-1H-pyrazol-1-yl)cyclobutane-1-carboxylic acid	2-(4-phenyl-1H-pyrazol-1-yl)cyclobutane-1-carboxylic acid;1509418-55-6;2-(4-phenylpyrazol-1-yl)cyclobutane-1-carboxylic acid;AKOS019564852;EN300-243213;2-(4-phenyl-1H-pyrazol-1-yl)cyclobutane-1-carboxylicacid	242.105528	2.20578	both	enammol	pluskal_enammol_5003_C15_id
YJSJARAPVZKFMR-UHFFFAOYSA-N	YJSJARAPVZKFMR	CC(CC(=O)O)c1cn(C)nc1	CC(CC(=O)O)c1cn(C)nc1	3-(1-methyl-1H-pyrazol-4-yl)butanoic acid	3-(1-methyl-1H-pyrazol-4-yl)butanoic acid;1540383-56-9;3-(1-methylpyrazol-4-yl)butanoic acid;AKOS019578323;3-(1-methyl-1H-pyrazol-4-yl)butanoicacid;EN300-254269;Z1434181535	168.089878	0.94359	positive	enammol	pluskal_enammol_5003_C15_id
DPGNSCQEQVBQOA-UHFFFAOYSA-N	DPGNSCQEQVBQOA	Nc1c(-c2ccccc2)cc(C(=O)O)cn1	Nc1c(-c2ccccc2)cc(C(=O)O)cn1	6-amino-5-phenylpyridine-3-carboxylic acid	6-amino-5-phenylpyridine-3-carboxylic acid;1214352-56-3;2-amino-3-phenyl-5-pyridinecarboxylic acid;AKOS033919739;6-amino-5-phenylpyridine-3-carboxylicacid;EN300-258291;Z2050085684	214.074228	1.21366	positive	enammol	pluskal_enammol_5003_C15_id
CHXWPRZFNRRXAA-UHFFFAOYSA-N	CHXWPRZFNRRXAA	Cc1nn(C)c(C)c1CC(=O)O	Cc1nn(C)c(C)c1CC(=O)O	70598-03-7	70598-03-7;(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid;2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)acetic acid;(1,3,5-Trimethyl-1H-pyrazol-4-yl)-acetic acid;2-(1,3,5-trimethylpyrazol-4-yl)acetic acid;2-(trimethyl-1H-pyrazol-4-yl)acetic acid;MFCD08444355;1,3,5-Trimethylpyrazole-4-acetic Acid;SCHEMBL4353356;DTXSID50585397;BBL010156;STK801487;AKOS000111829;BS-13608;SY168265;BB 0217100;CS-0455019;FT-0678741;EN300-25403;W16178;2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)aceticacid;(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)ACETICACID;F8881-0661;Z203888740	168.089878	0.49991	positive	enammol	pluskal_enammol_5003_C16_id
XKPJULDZLXWTEJ-UHFFFAOYSA-N	XKPJULDZLXWTEJ	O=C(O)Cc1c[nH]c(=O)cc1	O=C(O)Cc1c[nH]c(=O)cc1	158155-12-5	158155-12-5;2-(6-oxo-1,6-dihydropyridin-3-yl)acetic acid;2-(6-Hydroxypyridin-3-yl)acetic acid;2-(6-oxo-1H-pyridin-3-yl)acetic acid;2-HYDROXYPYRIDINE-5-ACETIC ACID;SCHEMBL1972884;MFCD16609388;AKOS006318369;SY165819;D86041;EN300-189672;2-(6-Oxo-1,6-dihydro-3-pyridinyl)acetic Acid;Z1198338224	153.042593	0.84718	both	enammol	pluskal_enammol_5003_C16_id
RAVFMMUDGWITRR-UHFFFAOYSA-N	RAVFMMUDGWITRR	Cc1c(C(=O)O)cc(S(=O)(=O)N(C)C)cc1	Cc1c(C(=O)O)cc(S(=O)(=O)N(C)C)cc1	89001-58-1	89001-58-1;5-(dimethylsulfamoyl)-2-methylbenzoic acid;5-[(dimethylamino)sulfonyl]-2-methylbenzoic acid;5-(N,N-Dimethylsulfamoyl)-2-methylbenzoic acid;5-((DIMETHYLAMINO)SULFONYL)-2-METHYLBENZOIC ACID;SCHEMBL34850;DTXSID80368776;RAVFMMUDGWITRR-UHFFFAOYSA-N;MFCD06353543;AKOS008959203;AS-8844;CS-0231474;EN300-10845;5-(N,N-Dimethylsulfamoyl)-2-methylbenzoicacid;SR-01000057720;SR-01000057720-1;Z53038373	243.056529	0.7260899999999999	negative	enammol	pluskal_enammol_5003_C16_id
WJPQZDCOLISRIF-UHFFFAOYSA-N	WJPQZDCOLISRIF	O=C(O)c1cn(-c2c(F)cc(F)cc2)nc1	O=C(O)c1cn(-c2c(F)cc(F)cc2)nc1	1-(2,4-DIFLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID	1-(2,4-DIFLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID;138907-84-3;1-(2,4-DIFLUOROPHENYL)PYRAZOLE-4-CARBOXYLIC ACID;SCHEMBL4647029;AKOS000179473;CS-0223121;EN300-113993;Z317041802;1-(2,4-DIFLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLICACID	224.039734	1.60398	missing	enammol	pluskal_enammol_5003_C16_id
HBKBYSVGPUCTEK-UHFFFAOYSA-N	HBKBYSVGPUCTEK	O=C(O)C(O)c1c(F)cc(Cl)cc1	O=C(O)C(O)c1c(F)cc(Cl)cc1	1214345-56-8	1214345-56-8;2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid;4-chloro-2-fluoromandelic acid;SCHEMBL23972666;MFCD13194230;AKOS017560437;SY198920;EN300-214494;2-(4-chloro-2-fluorophenyl)-2-hydroxyaceticacid;Z1269228399	203.99895	1.54239	negative	enammol	pluskal_enammol_5003_C16_id
UWPHHPULQHSQBB-UHFFFAOYSA-N	UWPHHPULQHSQBB	Cc1nnc(-c2ccc(C(=O)O)cc2)cc1	Cc1nnc(-c2ccc(C(=O)O)cc2)cc1	4-(6-METHYLPYRIDAZIN-3-YL)BENZOIC ACID	4-(6-METHYLPYRIDAZIN-3-YL)BENZOIC ACID;216060-24-1;SCHEMBL8110752;DTXSID20699192;UWPHHPULQHSQBB-UHFFFAOYSA-N;AKOS033901474;4-(6-methyl-pyridazin-3-yl)-benzoic acid;CS-0243184;4-(6-METHYLPYRIDAZIN-3-YL)BENZOICACID;EN300-260393;Z2049932000	214.074228	1.66078	positive	enammol	pluskal_enammol_5003_C16_id
CVNAEUCSHIDKPK-UHFFFAOYSA-N	CVNAEUCSHIDKPK	Cn1cc(-c2ccc(C(=O)O)o2)cn1	Cn1cc(-c2ccc(C(=O)O)o2)cn1	5-(1-Methyl-1H-pyrazol-4-yl)furan-2-carboxylic acid	5-(1-Methyl-1H-pyrazol-4-yl)furan-2-carboxylic acid;1251141-02-2;5-(1-methylpyrazol-4-yl)furan-2-carboxylic acid;BAC14102;MFCD06797405;AKOS011791462;CS-0239551;EN300-215165;5-(1-Methyl-1H-pyrazol-4-yl)furan-2-carboxylicacid;Z992243738	192.053492	0.94357	both	enammol	pluskal_enammol_5003_C16_id
QJYIDHFECIZGMM-UHFFFAOYSA-N	QJYIDHFECIZGMM	Cn1ncc2c1CC(C(=O)O)CC2	Cn1ncc2c1CC(C(=O)O)CC2	1-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid	1-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid;1490736-66-7;1-methyl-4,5,6,7-tetrahydroindazole-6-carboxylic acid;SCHEMBL17869320;MFCD28246239;AKOS022707211;SY164305;CS-0120557;EN300-189711;Z1914877829;1-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylicacid	180.089878	0.5001799999999996	positive	enammol	pluskal_enammol_5003_C16_id
JTJIZTHEGKQKQG-UHFFFAOYSA-N	JTJIZTHEGKQKQG	Cc1nc(C(=O)O)c2CCCCn12	Cc1nc(C(=O)O)c2CCCCn12	1375472-21-1	1375472-21-1;3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid;3-Methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid;AKOS023363249;CS-0445703;FT-0742404;EN300-80111;F8880-6762;3-Methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylicacid	180.089878	1.06189	positive	enammol	pluskal_enammol_5003_C17_id
UUOJFUONBLNEEP-UHFFFAOYSA-N	UUOJFUONBLNEEP	Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1	Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1	941869-28-9	941869-28-9;1-(3-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid;1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid;1-(3-Methylbenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid, AldrichCPR;SCHEMBL17477640;DTXSID30588649;AKOS005207764;EN300-55585;F2143-0014;Z838881520;1-(3-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylicacid	243.089543	2.63898	positive	enammol	pluskal_enammol_5003_C17_id
SOHFPMDLJYDBLD-UHFFFAOYSA-N	SOHFPMDLJYDBLD	O=C(O)c1c(F)ccc(N2CCNC2=O)c1	O=C(O)c1c(F)ccc(N2CCNC2=O)c1	2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid	2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid;1183572-58-8;AKOS008140455;CS-0262231;EN300-81816;2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoicacid;Z594181234	224.05972	0.6181800000000001	both	enammol	pluskal_enammol_5003_C17_id
BLXXCCIBGGBDHI-UHFFFAOYSA-N	BLXXCCIBGGBDHI	O=C(O)Cc1cc(C(F)(F)F)ccc1	O=C(O)Cc1cc(C(F)(F)F)ccc1	3-(Trifluoromethyl)phenylacetic acid	"3-(Trifluoromethyl)phenylacetic acid;351-35-9;2-[3-(trifluoromethyl)phenyl]acetic acid;m-(trifluoromethyl)phenylacetic acid;2-(3-(trifluoromethyl)phenyl)acetic acid;Benzeneacetic acid, 3-(trifluoromethyl)-;MFCD00004339;3-Trifluoromethylphenylacetic acid;(a,a,a-trifluoro-m-tolyl)acetic acid;[3-(trifluoromethyl)phenyl]acetic acid;(alpha,alpha,alpha-Trifluoro-3-tolyl)acetic acid;FL2Q5QY24R;3-(Trifluoromethyl)benzeneacetic acid;(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)acetic acid;(alpha,alpha,alpha-Trifluoro-m-tolyl)acetic acid;EINECS 206-511-7;3-TRIFLUOROMETHYL PHENYLACETIC ACID;UNII-FL2Q5QY24R;SCHEMBL378581;DTXSID8059849;BLXXCCIBGGBDHI-UHFFFAOYSA-;m-Trifluoromethylphenylacetic acid;IMHITUUBIYPNNC-UHFFFAOYSA-N;3'-Trifluoromethylbenzenacetic acid;3-trifluoromethyl-phenylacetic acid;3-trifluoromethylphenyl acetic acid;(3-trifluoromethylphenyl)acetic acid;3-trifluoromethyl- phenylacetic acid;3-CYANO-5-IODO(1H)INDAZOLE;BBL022992;STK374500;(3-trifluoromethylphenyl)-acetic acid;3-(trifluoromethyl)-phenylacetic acid;AKOS000119412;(3-trifluoromethyl-phenyl)-acetic acid;CS-W015433;PS-8154;3-TRIFLUOROMETHYLBENZENEACETIC ACID;AC-25733;SY016805;(M-TRIFLUOROMETHYLPHENYL)ACETIC ACID;2-(3-(trifluoromethyl)phenyl) acetic acid;3-(Trifluoromethyl)phenylacetic acid, 97%;AM20060022;FT-0613950;T1662;3-(TRIFLUOROMETHYL)-BENZENEACETIC ACID;EN300-20334;A21844;AE-562/13465019;W-106691;Q63392136;F2191-0127;Z104477770;(ALPHA,ALPHA,ALPHA-TRIFLUORO-META-TOLYL)ACETIC ACID;3-(Trifluoromethyl)phenylacetic acid, purum, >=99.0% (T);ACETIC ACID, (.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-;""m-(Trifluoromethyl)phenylacetic acid;2-(3-(Trifluoromethyl)phenyl)acetic acid"";InChI=1/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)"	204.039814	2.2230800000000004	negative	enammol	pluskal_enammol_5003_C17_id
RGZCKPXTNJAWMR-UHFFFAOYSA-N	RGZCKPXTNJAWMR	Cn1cc(C(=O)O)ccc1=O	Cn1cc(C(=O)O)ccc1=O	1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid;3719-45-7;1-methyl-6-oxopyridine-3-carboxylic acid;NUDIFLORIC ACID;1-Methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid;1,2-DIHYDRO-1-METHYL-2-OXOPYRIDINE-5-CARBOXYLIC ACID;N(1)-Methyl-2-pyridone-5-carboxylic acid;3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-;MFCD00031002;NMPCA;SCHEMBL480137;1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylicacid;SCHEMBL14939957;DTXSID80190675;HMS1699N05;ALBB-000156;HY-N4226;s3313;STK502205;AKOS000300363;n-methyl-2-pyridone-5-carboxylic acid;1-Methyl-6-pyridone-3-carboxylic acid;PB21634;BS-13479;SY041994;BB 0240581;CS-0032465;FT-0673168;EN300-41803;AC-907/34118031;A1-00159;J-504982;1-Methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid #;F9994-0372;Z356294138;1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic acid, 97%	153.042593	0.92868	both	enammol	pluskal_enammol_5003_C17_id
XHVNUVQADNZGTF-UHFFFAOYSA-N	XHVNUVQADNZGTF	Cc1cc(C(=O)O)nn1C(C)C	Cc1cc(C(=O)O)nn1C(C)C	50920-49-5	50920-49-5;1-isopropyl-5-methyl-1H-pyrazole-3-carboxylic acid;5-Methyl-1-(propan-2-yl)-1H-pyrazole-3-carboxylic acid;5-methyl-1-propan-2-ylpyrazole-3-carboxylic acid;SCHEMBL12321733;DTXSID601199812;MFCD08700675;AKOS003672897;AT10946;KS-7183;CS-0129431;EN300-245113;1-isopropyl-5-methyl-1H-pyrazole-3-carboxylicacid;Z1262520961;5-Methyl-1-(1-methylethyl)-1H-pyrazole-3-carboxylic acid	168.089878	1.3612	positive	enammol	pluskal_enammol_5003_C17_id
ITSXISVVNAUAKB-UHFFFAOYSA-N	ITSXISVVNAUAKB	Nc1c(C(=O)O)ccnc1-c1ccccc1	Nc1c(C(=O)O)ccnc1-c1ccccc1	3-amino-2-phenylpyridine-4-carboxylic acid	3-amino-2-phenylpyridine-4-carboxylic acid;1547501-48-3;3-Amino-2-phenylisonicotinic acid;AKOS020901778;3-amino-2-phenylpyridine-4-carboxylicacid;EN300-194899;Z1525482018	214.074228	1.21366	both	enammol	pluskal_enammol_5003_C17_id
KMEBPFQYIKJQIG-UHFFFAOYSA-N	KMEBPFQYIKJQIG	O=C(O)Cn1[nH]c2ccccc2c1=O	O=C(O)Cn1[nH]c2ccccc2c1=O	64697-24-1	64697-24-1;(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetic acid;2-(3-oxo-1H-indazol-2-yl)acetic acid;2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetic acid;MFCD16171059;2-(3-Oxo-1H-indazol-2(3H)-yl)acetic acid;(3-oxo-1H-indazol-2-yl)acetic acid;KMEBPFQYIKJQIG-UHFFFAOYSA-N;STL476631;AKOS015959815;LS-05045;2-(3-Oxo-1H-indazol-2(3H)-yl)aceticacid;EN300-186689;Z1255358384	192.053492	0.8856699999999998	both	enammol	pluskal_enammol_5003_C17_id
MEJKYRSNQQDUER-UHFFFAOYSA-N	MEJKYRSNQQDUER	O=C(O)c1nc2ccccc2nc1C1CC1	O=C(O)c1nc2ccccc2nc1C1CC1	3-cyclopropylquinoxaline-2-carboxylic acid	3-cyclopropylquinoxaline-2-carboxylic acid;1511947-59-3;CHEMBL4940737;AKOS023402725;3-cyclopropylquinoxaline-2-carboxylicacid;EN300-247211;Z2181647245	214.074228	1.66756	positive	enammol	pluskal_enammol_5003_C18_id
YTRPVQNMQBEQTH-UHFFFAOYSA-N	YTRPVQNMQBEQTH	COc1cccc2c1C(C(=O)O)CC2	COc1cccc2c1C(C(=O)O)CC2	105211-00-5	105211-00-5;7-Methoxy-2,3-dihydro-1H-indene-1-carboxylic acid;1H-Indene-1-carboxylic acid, 2,3-dihydro-7-methoxy-;SCHEMBL7214403;AKOS022359031;EN300-220048;N13084;7-Methoxy-2,3-dihydro-1H-indene-1-carboxylicacid;Z1251352964	192.078644	1.23777	missing	enammol	pluskal_enammol_5003_C18_id
GRVDRWFCDKSVJP-UHFFFAOYSA-N	GRVDRWFCDKSVJP	Cn1nc(C(=O)O)c2c1CCCC2	Cn1nc(C(=O)O)c2c1CCCC2	1-METHYL-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBOXYLIC ACID	1-METHYL-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBOXYLIC ACID;32286-99-0;1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid;MFCD09901219;SCHEMBL19659007;DTXSID30640599;STL215243;AKOS005263880;DS-5226;CS-0042588;EN300-248627;Y10932;1-METHYL-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBOXYLICACID;1-Methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid, AldrichCPR	180.089878	0.83297	positive	enammol	pluskal_enammol_5003_C18_id
RZPGDKBBSQNSSH-UHFFFAOYSA-N	RZPGDKBBSQNSSH	Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1	Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1	1-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid;1282073-48-6;1-(3,4-dimethylphenyl)-6-oxopyridine-3-carboxylic acid;AKOS010997289;EN300-119967;Z854062422;1-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylicacid	243.089543	2.69829	both	enammol	pluskal_enammol_5003_C18_id
CXTGOSOLYGNUHA-UHFFFAOYSA-N	CXTGOSOLYGNUHA	Cc1cc(=O)[nH]cc1C(=O)O	Cc1cc(=O)[nH]cc1C(=O)O	4-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	4-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid;66909-28-2;6-HYDROXY-4-METHYLNICOTINIC ACID;4-METHYL-6-OXO-1H-PYRIDINE-3-CARBOXYLIC ACID;SCHEMBL5336718;SCHEMBL11322639;CXTGOSOLYGNUHA-UHFFFAOYSA-N;DTXSID301220620;AKOS022634956;AB65757;CS-0231090;EN300-107047;1,6-dihydro-4-methyl-6-oxo-3-Pyridinecarboxylic acid;4-methyl-6-oxo-1,6-dihydropyridine-3-carboxylicacid;6-HYDROXY-4-METHYLPYRIDINE-3-CARBOXYLIC ACID;Z1216824441	153.042593	1.17199	both	enammol	pluskal_enammol_5003_C18_id
CYDQOEWLBCCFJZ-UHFFFAOYSA-N	CYDQOEWLBCCFJZ	O=C(O)C1(c2ccc(F)cc2)CCOCC1	O=C(O)C1(c2ccc(F)cc2)CCOCC1	473706-11-5	473706-11-5;4-(4-Fluorophenyl)tetrahydro-2H-pyran-4-carboxylic acid;4-(4-fluorophenyl)oxane-4-carboxylic acid;4-(4-Fluoro-phenyl)-tetrahydro-pyran-4-carboxylic acid;4-(4-Fluorophenyl)-tetrahydro-2H-pyran-4-carboxylic acid;sodiumlactate;SCHEMBL166581;4-(4-Fluorophenyl)tetrahydro-2H-pyran-4-carboxylicacid;DTXSID40424428;CYDQOEWLBCCFJZ-UHFFFAOYSA-N;YTA70611;BBL025797;MFCD08144103;STL371920;AKOS000111880;AB43545;FS-2223;BB 0237477;CS-0216683;FT-0677967;EN300-54507;A50552;A872174;4-(4-Fluoro-phenyl)-tetrahydro-pyran- 4-carboxylic acid;Z361884270;4-(4-fluorophenyl)-TETRAHYDropyRAN-4-CARBOXYLIC ACID	224.084872	1.90379	negative	enammol	pluskal_enammol_5003_C18_id
SLAXQKBVDWOLFK-UHFFFAOYSA-N	SLAXQKBVDWOLFK	O=C(O)Cc1cc2ccccc2c(=O)o1	O=C(O)Cc1cc2ccccc2c(=O)o1	2-(1-oxo-1H-isochromen-3-yl)acetic acid	2-(1-oxo-1H-isochromen-3-yl)acetic acid;39153-95-2;2-(1-oxoisochromen-3-yl)acetic acid;SCHEMBL5079062;2-(1-oxo-1H-isochromen-3-yl)aceticacid;EN300-305263	204.042259	1.83686	positive	enammol	pluskal_enammol_5003_C18_id
OMTOEUCUCXPIED-DTWKUNHWSA-N	OMTOEUCUCXPIED	O=C(O)C1CC1C1CCCCC1	O=C(O)[C@@H]1C[C@H]1C1CCCCC1	trans-2-cyclohexyl-cyclopropanecarboxylic acid	trans-2-cyclohexyl-cyclopropanecarboxylic acid;478045-62-4;(1R,2S)-2-cyclohexylcyclopropane-1-carboxylic acid;SCHEMBL5754205;OMTOEUCUCXPIED-DTWKUNHWSA-N;EN300-705437;rac-(1R,2S)-2-cyclohexylcyclopropane-1-carboxylic acid	168.11503	2.2874000000000008	missing	enammol	pluskal_enammol_5003_C18_id
CCTYOCDEILYYEF-VHSXEESVSA-N	CCTYOCDEILYYEF	COc1ccc(C2CC2C(=O)O)cc1	COc1ccc([C@@H]2C[C@H]2C(=O)O)cc1	34919-28-3	34919-28-3;(1R,2R)-2-(4-methoxyphenyl)cyclopropanecarboxylic acid;5087-21-8;(1R,2R)-2-(4-methoxyphenyl)cyclopropane-1-carboxylic Acid;trans-2-(4-Methoxyphenyl)cyclopropanecarboxylic Acid;Cyclopropanecarboxylic acid,2-(4-methoxyphenyl)-,(1R,2R)-rel-;MFCD12546170;SCHEMBL7001425;CCTYOCDEILYYEF-VHSXEESVSA-N;AC8821;AKOS006286377;WS-00058;D86772;EN300-250464;(1R,2R)-2-(4-methoxyphenyl)cyclopropanecarboxylicacid;Z2242045543;(+/-)-trans-2-(4-methoxyphenyl)cyclopropanecarboxylic acid;(1r-trans)-2-(4-methoxyphenyl)cyclopropane carboxylic acid;Cyclopropanecarboxylic acid,2-(4-methoxyphenyl)-,(1r,2r)-;rac-(1R,2R)-2-(4-methoxyphenyl)cyclopropane-1-carboxylic acid	192.078644	1.36618	missing	enammol	pluskal_enammol_5003_C19_id
ZXHSRQGZABKQQZ-UHFFFAOYSA-N	ZXHSRQGZABKQQZ	O=C(O)C1CCCCC1C1CC1	O=C(O)C1CCCCC1C1CC1	2-cyclopropylcyclohexane-1-carboxylic acid	2-cyclopropylcyclohexane-1-carboxylic acid;1512893-46-7;AKOS019577315;2-cyclopropylcyclohexane-1-carboxylicacid;EN300-225887	168.11503	2.2874000000000008	missing	enammol	pluskal_enammol_5003_C19_id
MUIFAEIHXHXFAH-UHFFFAOYSA-N	MUIFAEIHXHXFAH	O=C(O)c1ccc(Nc2cnccc2)cc1	O=C(O)c1ccc(Nc2cnccc2)cc1	4-[(pyridin-3-yl)amino]benzoic acid	4-[(pyridin-3-yl)amino]benzoic acid;1249291-07-3;4-(pyridin-3-ylamino)benzoic acid;4-[(pyridin-3-yl)amino]benzoicacid;AKOS011513940;CS-0245503;EN300-305995;Z963456946	214.074228	1.7074699999999998	positive	enammol	pluskal_enammol_5003_C19_id
GFUFVXIKRWWWKO-UHFFFAOYSA-N	GFUFVXIKRWWWKO	O=C(O)C1CCCN1c1ncnc2ccccc12	O=C(O)C1CCCN1c1ncnc2ccccc12	1-(quinazolin-4-yl)pyrrolidine-2-carboxylic acid	1-(quinazolin-4-yl)pyrrolidine-2-carboxylic acid;1008675-45-3;1-quinazolin-4-ylpyrrolidine-2-carboxylic acid;1-(4-quinazolinyl)proline;1-Quinazolin-4-yl-pyrrolidine-2-carboxylic acid;MLS000062792;CBKinase1_003400;CBKinase1_015800;TimTec1_007896;Oprea1_574865;CHEMBL1330969;DTXSID001318804;HMS1556G20;HMS2491M20;MFCD04064789;AKOS000272954;AKOS016040500;IDI1_033550;SMR000073642;CS-0242836;EN300-25591;1-(quinazolin-4-yl)pyrrolidine-2-carboxylicacid;AP-906/41640993;BRD-A83307602-001-10-7;F3098-3254;Z212046228;1-quinazolin-4-yl-pyrrolidine-2-carboxylic acid, AldrichCPR	243.100777	0.8741699999999997	both	enammol	pluskal_enammol_5003_C19_id
NXTZUDXEWDJFJK-UHFFFAOYSA-N	NXTZUDXEWDJFJK	Cn1cc(C(=O)O)c(C2CCC2)n1	Cn1cc(C(=O)O)c(C2CCC2)n1	3-cyclobutyl-1-methyl-1H-pyrazole-4-carboxylic acid	3-cyclobutyl-1-methyl-1H-pyrazole-4-carboxylic acid;137614-13-2;3-cyclobutyl-1-methylpyrazole-4-carboxylic acid;SCHEMBL24660141;AKOS024059507;AT22017;CS-0120512;EN300-254330;3-cyclobutyl-1-methyl-1H-pyrazole-4-carboxylicacid;Z1504681185	180.089878	1.2763799999999998	positive	enammol	pluskal_enammol_5003_C19_id
YRTZKIQGOZNELV-UHFFFAOYSA-N	YRTZKIQGOZNELV	O=C(O)C1(c2cc(F)ccc2)CCOCC1	O=C(O)C1(c2cc(F)ccc2)CCOCC1	919016-93-6	919016-93-6;4-(3-fluorophenyl)tetrahydro-2H-pyran-4-carboxylic acid;4-(3-fluorophenyl)oxane-4-carboxylic acid;4-(3-Fluoro-phenyl)-tetrahydro-pyran-4-carboxylic acid;4-(3-fluorophenyl)tetraHYDropyRAN-4-CARBOXYLIC ACID;SCHEMBL1626768;4-(3-fluorophenyl)tetrahydro-2H-pyran-4-carboxylicacid;DTXSID20587949;BBL025940;MFCD08690184;STK523519;AKOS000113701;KS-7333;FT-0714774;EN300-54375;3-fluorophenyl tetrahydro-2H-pyran-4-carboxylate;BRD-K61816288-001-01-1;Z361883658	224.084872	1.90379	negative	enammol	pluskal_enammol_5003_C19_id
DFAQSHLYVFQOJM-UHFFFAOYSA-N	DFAQSHLYVFQOJM	Cn1cccc(C(=O)O)c1=O	Cn1cccc(C(=O)O)c1=O	1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid	1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid;15506-18-0;1-methyl-2-oxopyridine-3-carboxylic acid;3-Pyridinecarboxylic acid, 1,2-dihydro-1-methyl-2-oxo-;MFCD00661384;1-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid;AJ-333/25006182;SCHEMBL2280624;DTXSID40360918;DFAQSHLYVFQOJM-UHFFFAOYSA-N;AMY10198;AKOS005173605;N-methyl-2-pyridone-S-carboxylic acid;PB12189;BS-13524;SY042003;1-methyl-2-oxo-pyridine-3-carboxylic acid;1,2-dihydro-1-methyl-2-oxo-nicotinic acid;CS-0038255;FT-0684410;EN300-69811;A883676;F2168-0001;Z852222336;1-Methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid, AldrichCPR	153.042593	0.92868	positive	enammol	pluskal_enammol_5003_C19_id
YZQIPYSOPIFMPL-UHFFFAOYSA-N	YZQIPYSOPIFMPL	Cc1c(C(=O)O)oc2ccccc2c1=O	Cc1c(C(=O)O)oc2ccccc2c1=O	3-methyl-4-oxo-4H-chromene-2-carboxylic acid	3-methyl-4-oxo-4H-chromene-2-carboxylic acid;104094-15-7;3-methyl-4-oxochromene-2-carboxylic acid;SCHEMBL6045428;YZQIPYSOPIFMPL-UHFFFAOYSA-N;3-methyl-4-oxo-4H-chromene-2-carboxylicacid;EN300-262426;3-methyl-4-oxo-4H-1-benzopyran-2-carboxylic acid	204.042259	2.16167	both	enammol	pluskal_enammol_5003_C19_id
HTJCOPJZCYJCMM-UHFFFAOYSA-N	HTJCOPJZCYJCMM	Cn1c(C(F)(F)F)nc2c1ccc(C(=O)O)c2	Cn1c(C(F)(F)F)nc2c1ccc(C(=O)O)c2	1094264-29-5	1094264-29-5;1-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid;1-Methyl-2-(trifluoromethyl)-1H-benzo[d]imidazole-5-carboxylic acid;1-methyl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid;CHEMBL2022619;HTJCOPJZCYJCMM-UHFFFAOYSA-N;AKOS009308062;EN300-82462;Z381362886	244.045962	1.75246	positive	enammol	pluskal_enammol_5003_C20_id
LDKARROWWIBGLE-UHFFFAOYSA-N	LDKARROWWIBGLE	O=C(O)C1CC12CCS(=O)(=O)CC2	O=C(O)C1CC12CCS(=O)(=O)CC2	1250754-10-9	1250754-10-9;6,6-dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxylic acid;6,6-Dioxo-6lambda(6)-thiaspiro[2.5]octane-1-carboxylic acid;6-Thiaspiro[2.5]octane-1-carboxylic acid 6,6-dioxide;6,6-dioxo-6lambda6-thiaspiro[2.5]octane-2-carboxylic acid;AKOS011676848;KS-9878;CS-0067452;D73471;EN300-141809;Z979743462;6,6-dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxylicacid	204.04563	0.2859	negative	enammol	pluskal_enammol_5003_C20_id
CRKGNCMDWYCYOJ-UHFFFAOYSA-N	CRKGNCMDWYCYOJ	O=C(O)CNC(=O)c1cc(F)cc(F)c1	O=C(O)CNC(=O)c1cc(F)cc(F)c1	2-[(3,5-difluorophenyl)formamido]acetic acid	2-[(3,5-difluorophenyl)formamido]acetic acid;923691-92-3;2-[(3,5-difluorobenzoyl)amino]acetic acid;[(3,5-Difluorobenzoyl)amino]acetic acid;2-(3,5-difluorobenzamido)acetic acid;AKOS000158959;2-[(3,5-difluorophenyl)formamido]aceticacid;CS-0250461;EN300-50999;Z85887064	215.0394	0.72449	negative	enammol	pluskal_enammol_5003_C20_id
SEQTZPLHSZFWIY-VHSXEESVSA-N	SEQTZPLHSZFWIY	COc1cccc(C2CC2C(=O)O)c1	COc1cccc([C@@H]2C[C@H]2C(=O)O)c1	34919-31-8	34919-31-8;110901-90-1;(1R,2R)-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid;Rel-(1R,2R)-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid;rac-(1R,2R)-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid, trans;trans-2-(3-Methoxyphenyl)cyclopropanecarboxylic Acid;(1R,2R)-2-(3-Methoxyphenyl)cyclopropanecarboxylic Acid;starbld0015021;SCHEMBL7003208;DTXSID801192250;AC8049;AC9628;AKOS034813951;EN300-250469;Z2242045603;rel-(1R,2R)-2-(3-Methoxyphenyl)cyclopropanecarboxylic acid;rac-(1R,2R)-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid	192.078644	1.36618	missing	enammol	pluskal_enammol_5003_C20_id
LJUUTQPCNJARAA-UHFFFAOYSA-N	LJUUTQPCNJARAA	O=C(O)c1cn(C2CCCC2)nc1	O=C(O)c1cn(C2CCCC2)nc1	1-cyclopentyl-1H-pyrazole-4-carboxylic acid	1-cyclopentyl-1H-pyrazole-4-carboxylic acid;1006452-51-2;1-cyclopentylpyrazole-4-carboxylic acid;MFCD06805369;SCHEMBL573872;TQP0079;LJUUTQPCNJARAA-UHFFFAOYSA-N;BBL040303;STK350141;AKOS000309019;1-cyclopentyl-1H-pyrazole-4-carboxylicacid;CS-0439674;FT-0708382;1-cyclopentyl-1 H-pyrazole-4-carboxylic acid;EN300-92612;Z802542424	180.089878	1.64169	positive	enammol	pluskal_enammol_5003_C20_id
JWRRBCDGUBJUFY-UHFFFAOYSA-N	JWRRBCDGUBJUFY	Cc1c(C(=O)O)cnn1CC1CCOCC1	Cc1c(C(=O)O)cnn1CC1CCOCC1	1340093-64-2	1340093-64-2;5-methyl-1-(oxan-4-ylmethyl)-1H-pyrazole-4-carboxylic acid;5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid;AKOS013774063;AT24091;EN300-150810;Z1229993416;5-methyl-1-(oxan-4-ylmethyl)-1H-pyrazole-4-carboxylicacid;5-methyl-1-[(oxan-4-yl)methyl]-1H-pyrazole-4-carboxylic acid;5-METHYL-1-((TETRAHYDRO-2H-PYRAN-4-YL)METHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID	224.116092	1.2069	positive	enammol	pluskal_enammol_5003_C20_id
WKJZCJVCVKTKBR-UHFFFAOYSA-N	WKJZCJVCVKTKBR	O=C(O)c1c(C2CC2)ncs1	O=C(O)c1c(C2CC2)ncs1	4-cyclopropyl-1,3-thiazole-5-carboxylic acid	4-cyclopropyl-1,3-thiazole-5-carboxylic acid;1266822-87-0;4-cyclopropylthiazole-5-carboxylicacid;4-Cyclopropylthiazole-5-carboxylic acid;SCHEMBL21799337;MFCD19282048;AKOS022463952;WS-01507;CS-0308437;EN300-120143;W15928;Z1251355913	169.019749	1.60928	both	enammol	pluskal_enammol_5003_C20_id
NJEPDWZYBJIKMD-UHFFFAOYSA-N	NJEPDWZYBJIKMD	O=C(O)c1conc1C1CC1	O=C(O)c1conc1C1CC1	639523-17-4	639523-17-4;3-Cyclopropyl-1,2-oxazole-4-carboxylic acid;3-cyclopropylisoxazole-4-carboxylic acid;3-Cyclopropylisoxazole-4-carboxylicacid;SCHEMBL932926;DTXSID20665695;NJEPDWZYBJIKMD-UHFFFAOYSA-N;AKOS022716818;AT22061;3-cyclopropyl-isoxazole-4-carboxylic acid;EN300-181047;F8888-4112;Z1216841456	153.042593	1.14078	negative	enammol	pluskal_enammol_5003_C20_id
NQIGVOXZWAROOG-UHFFFAOYSA-N	NQIGVOXZWAROOG	Cn1c(C(=O)O)cccc1=O	Cn1c(C(=O)O)cccc1=O	1-Methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid	1-Methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid;59864-31-2;1-METHYL-6-OXOPYRIDINE-2-CARBOXYLIC ACID;2-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-;MFCD17215908;2-Pyridinecarboxylic acid,1,6-dihydro-1-methyl-6-oxo-;1-Methyl-6-oxo-1,6-dihydropyridine-2-carboxylicacid;SCHEMBL17477620;DTXSID50484492;AMY14083;AKOS016003575;CS-W019189;FS-3667;N-Methyl-2-pyridone-6-carboxylic acid;SY103097;EN300-118117;A869102;Z1216817914;1,6-DIHYDRO-1-METHYL-6-OXO-2-PYRIDINECARBOXYLIC ACID	153.042593	0.92868	both	enammol	pluskal_enammol_5003_C21_id
SIVDWYOIVRKZPG-UHFFFAOYSA-N	SIVDWYOIVRKZPG	O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1	O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1	5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid	5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid;49597-17-3;5-hydroxy-1-phenyl-1H-pyrazole-3-carboxylic acid;114138-50-0;3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid;CHEMBL5205949;SCHEMBL951472;SCHEMBL1143854;DTXSID20429370;LRSZONKWTDEUSM-UHFFFAOYSA-N;SIVDWYOIVRKZPG-UHFFFAOYSA-N;DTXSID601239672;3-carboxy-1-phenylpyrazoline-5-one;BBL011545;BDBM50592108;MFCD02929824;STK346990;STL146669;1-phenyl-3-carboxy-5-hydroxypyrazole;AKOS000276443;AKOS002391899;VS-02977;CS-0215376;FT-0743463;EN300-24108;5-hydroxy-1-phenyl-1H-pyrazole-3-carboxylicacid;F2124-0635;Z169506456;5-Oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid, AldrichCPR	204.053492	1.51897	both	enammol	pluskal_enammol_5003_C21_id
RGWKRPACLGMJTA-WPRPVWTQSA-N	RGWKRPACLGMJTA	O=C(O)CC1CC1c1ccc(O)cc1	O=C(O)C[C@@H]1C[C@H]1c1ccc(O)cc1	2059912-03-5	2059912-03-5;EN300-298512;2-((1S,2R)-2-(4-Hydroxyphenyl)cyclopropyl)acetic acid;rac-2-[(1R,2S)-2-(4-hydroxyphenyl)cyclopropyl]acetic acid	192.078644	1.45328	missing	enammol	pluskal_enammol_5003_C21_id
WNGBMCKWXJZZNO-UHFFFAOYSA-N	WNGBMCKWXJZZNO	O=C(O)c1nn(C2CCCC2)cc1	O=C(O)c1nn(C2CCCC2)cc1	1-cyclopentyl-1H-pyrazole-3-carboxylic acid	1-cyclopentyl-1H-pyrazole-3-carboxylic acid;1006348-93-1;1-cyclopentylpyrazole-3-carboxylic acid;MFCD06805221;DTXSID901262511;BBL040288;STK350115;AKOS000308823;1-cyclopentyl-1H-pyrazole-3-carboxylicacid;CS-0264499;FT-0720767;EN300-92901;1-Cyclopentyl-1H-pyrazole-3-carboxylic acid, AldrichCPR;F2169-0900;Z1198171392	180.089878	1.64169	positive	enammol	pluskal_enammol_5003_C21_id
JHPSRKOZCSKFKG-UHFFFAOYSA-N	JHPSRKOZCSKFKG	O=C(O)CNC(=O)c1c(F)cc(F)cc1	O=C(O)CNC(=O)c1c(F)cc(F)cc1	2-[(2,4-difluorophenyl)formamido]acetic acid	2-[(2,4-difluorophenyl)formamido]acetic acid;918157-04-7;[(2,4-difluorobenzoyl)amino]acetic acid;2-[(2,4-difluorobenzoyl)amino]acetic acid;SCHEMBL15610344;AKOS000264624;2-[(2,4-difluorophenyl)formamido]aceticacid;CS-0237595;EN300-18562;Z85886770	215.0394	0.7244900000000002	negative	enammol	pluskal_enammol_5003_C21_id
PWPRDDCBAKOHGN-UHFFFAOYSA-N	PWPRDDCBAKOHGN	Cc1ccccc1-n1ncc(C(=O)O)c1C(C)C	Cc1ccccc1-n1ncc(C(=O)O)c1C(C)C	1-(2-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid	1-(2-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1002290-97-2;1-(2-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid;CQB29097;AKOS005864683;CS-0237011;EN300-176575;Z335447646;1-(2-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylicacid	244.121178	2.648180000000001	positive	enammol	pluskal_enammol_5003_C21_id
YSKWMYLRGKBHQR-UHFFFAOYSA-N	YSKWMYLRGKBHQR	O=C(O)c1csc(C2CC2)n1	O=C(O)c1csc(C2CC2)n1	2-Cyclopropylthiazole-4-carboxylic acid	2-Cyclopropylthiazole-4-carboxylic acid;478366-05-1;2-cyclopropyl-1,3-thiazole-4-carboxylic acid;MFCD08060735;SCHEMBL1141577;DTXSID70596147;YSKWMYLRGKBHQR-UHFFFAOYSA-N;BCP32419;2-Cyclopropylthiazole-4-carboxylicacid;AKOS008122091;CS-W007271;4-Thiazolecarboxylicacid,2-cyclopropyl-;2-Cyclopropyl-thiazole-4-carboxylic acid;4-thiazolecarboxylic acid,2-cyclopropyl-;SY101798;TS-02300;FT-0737328;4-Thiazolecarboxylicacid,2-cyclopropyl-(9CI);EN300-56900;A872053;Z381402832	169.019749	1.60928	positive	enammol	pluskal_enammol_5003_C21_id
OTFVWVBELYQKKG-UHFFFAOYSA-N	OTFVWVBELYQKKG	CCn1cc(C(=O)O)c(C2CCOCC2)n1	CCn1cc(C(=O)O)c(C2CCOCC2)n1	1-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid	1-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid;1889195-30-5;1-ethyl-3-(oxan-4-yl)pyrazole-4-carboxylic acid;AKOS033949297;EN300-258979;1-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylicacid;Z2379579082	224.116092	1.38578	positive	enammol	pluskal_enammol_5003_C21_id
JKFYKCYQEWQPTM-ZETCQYMHSA-N	JKFYKCYQEWQPTM	NC(C(=O)O)c1ccc(F)cc1	N[C@H](C(=O)O)c1ccc(F)cc1	19883-57-9	"19883-57-9;(S)-4-Fluorophenylglycine;(s)-2-amino-2-(4-fluorophenyl)acetic acid;L-4-Fluorophenylglycine;(2S)-2-amino-2-(4-fluorophenyl)acetic acid;4-fluoro-l-phenylglycine;L4FPG;L-4FPG;4-Fluoro-L-alpha-phenylglycine;l(+)-4-fluorophenylglycine;2-(4-fluorophenyl)-L-glycine;BENZENEACETIC ACID, ALPHA-AMINO-4-FLUORO-, (ALPHAS)-;MFCD00213799;L 4FPG;H-Phg(4-F)-OH;4-Fluoro-L-2-phenylglycine;SCHEMBL207638;CHEMBL4088806;DTXSID80357387;JKFYKCYQEWQPTM-ZETCQYMHSA-N;AKOS015854067;AC-5309;CS-W002519;HY-W002519;(s)-amino-(4-fluoro-phenyl)-acetic acid;AM803458;AS-12524;PD196403;(S)-alpha-amino-4-fluorobenzeneacetic acid;A4354;F0862;(2S)-2-azaniumyl-2-(4-fluorophenyl)acetate;EN300-91504;(S)-2-Amino-2-(4-fluorophenyl)ethanoic Acid;A13348;(alphaS)-alpha-Amino-4-fluorobenzeneacetic Acid;4-Fluoro-L-alpha-phenylglycine, >=99.0% (NT);Q-200473;Z1255390982;""2-(4-fluorophenylamino)acetic acid;DL-4-FLUOROPHENYLGLYCINE"""	169.053907	0.8553900000000001	missing	enammol	pluskal_enammol_5003_C22_id
MHFTTYLYTCCJGW-UHFFFAOYSA-N	MHFTTYLYTCCJGW	O=C(O)c1ccc(-c2ccccc2)[nH]c1=O	O=C(O)c1ccc(-c2ccccc2)[nH]c1=O	56162-63-1	56162-63-1;2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxylic acid;2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid;2-Oxo-6-phenyl-1,2-dihydro-pyridine-3-carboxylic acid;2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxylic acid;2-hydroxy-6-phenylpyridine-3-carboxylic acid;3-Pyridinecarboxylic acid, 1,2-dihydro-2-oxo-6-phenyl-;MLS000716504;SCHEMBL4074628;CHEMBL1427570;2-hydroxy-6-phenylnicotinic acid;DTXSID90377612;HMS2749I16;9H-Fluorene-9-carboxylic acidamide;BBL008323;BBL029921;MFCD01105052;STK392477;STK627688;AKOS000269373;AKOS005560581;AT39498;11J-531S;SMR000278021;BB 0219100;FT-0757263;EN300-41422;SR-01000308933;SR-01000308933-1;2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxylicacid;F3305-0596;Z234485062;2-Oxo-6-phenyl-1,2-dihydropyridine-3-carboxylic acid, AldrichCPR	215.058243	2.20526	both	enammol	pluskal_enammol_5003_C22_id
BFRVALJPWDJRTR-ZJUUUORDSA-N	BFRVALJPWDJRTR	O=C(O)C1CCOC1c1ccccc1	O=C(O)[C@@H]1CCO[C@H]1c1ccccc1	SCHEMBL22492107	SCHEMBL22492107;1909288-16-9;(2R,3R)-2-phenyloxolane-3-carboxylic acid;rac-(2r,3r)-2-phenyloxolane-3-carboxylic acid;EN300-255260;(2R,3R)-2-Phenyltetrahydrofuran-3-carboxylic acid;Z2309893016	192.078644	1.79409	missing	enammol	pluskal_enammol_5003_C22_id
PXDLZVLUNNAWAJ-UHFFFAOYSA-N	PXDLZVLUNNAWAJ	O=C(O)c1cc(-n2cc[nH]c2=O)ccc1	O=C(O)c1cc(-n2cc[nH]c2=O)ccc1	939999-26-5	939999-26-5;3-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid;3-(2-oxo-2,3-dihydro-imidazol-1-yl)-benzoic acid;3-(2-oxo-1H-imidazol-3-yl)benzoic acid;SCHEMBL3552901;AKOS023770986;EN300-262266;3-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoicacid;Z1509036778	204.053492	1.5189699999999997	both	enammol	pluskal_enammol_5003_C22_id
GOSXXFNPBKFTNN-UHFFFAOYSA-N	GOSXXFNPBKFTNN	O=C(O)c1noc(C(F)(F)F)c1	O=C(O)c1noc(C(F)(F)F)c1	625120-14-1	625120-14-1;5-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid;5-(trifluoromethyl)isoxazole-3-carboxylic acid;5-(trifluoromethyl)-3-Isoxazolecarboxylic acid;3-Isoxazolecarboxylic acid, 5-(trifluoromethyl)-;SCHEMBL6371376;AMY2027;DTXSID501246133;AKOS022706705;CS-0434090;5-(trifluoromethyl)isoxazole-3-carboxylicacid;EN300-196445;F53474;F1913-0310;Z1262556637	180.998678	1.28218	missing	enammol	pluskal_enammol_5003_C22_id
VWUWIEZEBLTGHG-UHFFFAOYSA-N	VWUWIEZEBLTGHG	Cc1ccc(-n2ncc(C(=O)O)c2C(C)C)cc1	Cc1ccc(-n2ncc(C(=O)O)c2C(C)C)cc1	1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid	1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1003750-79-5;1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid;AKOS009185971;CS-0247222;EN300-36054;Z335447566;1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylicacid;5-Isopropyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	244.121178	2.648180000000001	positive	enammol	pluskal_enammol_5003_C22_id
OWMVXHFZCCPOTD-UHFFFAOYSA-N	OWMVXHFZCCPOTD	O=C(O)c1noc(C2CC2)c1	O=C(O)c1noc(C2CC2)c1	5-Cyclopropylisoxazole-3-carboxylic acid	5-Cyclopropylisoxazole-3-carboxylic acid;110256-15-0;5-cyclopropyl-1,2-oxazole-3-carboxylic acid;5-Cyclopropyl-isoxazole-3-carboxylic acid;5-cyclopropyl-3-isoxazolecarboxylic acid;MFCD05668325;3-Isoxazolecarboxylic acid, 5-cyclopropyl-;3-Isoxazolecarboxylicacid, 5-cyclopropyl-;SCHEMBL841342;CHEMBL4128366;DTXSID40360231;OWMVXHFZCCPOTD-UHFFFAOYSA-N;HMS1695C07;BBL022976;STK352048;AKOS000263472;CS-W008513;AS-39493;SY014190;BB 0260193;FT-0731267;EN300-24688;5-Cyclopropyl-1,2-isoxazole-3-carboxylic acid;5-Cyclopropylisoxazole-3-carboxylic acid, 95%;A898908;J-002410;F2135-0510	153.042593	1.14078	missing	enammol	pluskal_enammol_5003_C22_id
KVLNURBTNLNINV-UHFFFAOYSA-N	KVLNURBTNLNINV	COc1c(Cl)cc2[nH]cc(C(=O)O)c2c1	COc1c(Cl)cc2[nH]cc(C(=O)O)c2c1	6-chloro-5-methoxy-1H-indole-3-carboxylic acid	6-chloro-5-methoxy-1H-indole-3-carboxylic acid;1368874-78-5;SCHEMBL17417787;AKOS022687759;6-chloro-5-methoxy-1H-indole-3-carboxylicacid;EN300-215187;Z1509565859	225.019271	1.58256	negative	enammol	pluskal_enammol_5003_C22_id
NYAXSJZIUOHLMW-UHFFFAOYSA-N	NYAXSJZIUOHLMW	COc1cc2c(cc1)CCC2C(=O)O	COc1cc2c(cc1)CCC2C(=O)O	6-Methoxy-2,3-dihydro-1H-indene-1-carboxylic acid	6-Methoxy-2,3-dihydro-1H-indene-1-carboxylic acid;62956-62-1;6-METHOXYINDANE-1-CARBOXYLIC ACID;6-methoxyindan-1-carboxylic acid;BRN 2645382;1H-Indene-1-carboxylic acid, 2,3-dihydro-6-methoxy-;4-10-00-01040 (Beilstein Handbook Reference);SCHEMBL1842495;DTXSID50978801;NYAXSJZIUOHLMW-UHFFFAOYSA-N;6-Methoxy-indane-1-carboxylic acid;AKOS017516283;AB09851;CS-0237243;EN300-180738;F83160;6-Methoxy-2,3-dihydro-1H-indene-1-carboxylicacid;Z1255391179	192.078644	1.23777	missing	enammol	pluskal_enammol_5003_D3_id
BCDMDOUWGCCDRR-UHFFFAOYSA-N	BCDMDOUWGCCDRR	O=C(O)c1c(O)ccc(-n2ccnc2)c1	O=C(O)c1c(O)ccc(-n2ccnc2)c1	53242-52-7	53242-52-7;2-hydroxy-5-(1H-imidazol-1-yl)benzoic acid;2-hydroxy-5-imidazol-1-ylbenzoic acid;2-HYDROXY-5-IMIDAZOL-1-YL-BENZOIC ACID;CHEMBL3245067;DTXSID90499242;AKOS008119599;2-hydroxy-5-(1H-imidazol-1-yl)benzoicacid;EN300-70186;Z367679342	204.053492	0.56897	both	enammol	pluskal_enammol_5003_D3_id
URJLZNXCWLEREY-UHFFFAOYSA-N	URJLZNXCWLEREY	O=C(O)c1c[nH]c2cc(F)c(F)cc2c1=O	O=C(O)c1c[nH]c2cc(F)c(F)cc2c1=O	6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;144216-11-5;6,7-difluoro-4-oxo-1H-quinoline-3-carboxylic acid;6,7-Difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid;MFCD04967176;294644-89-6;SBB009385;SCHEMBL2978428;DTXSID20424502;URJLZNXCWLEREY-UHFFFAOYSA-N;BBL038544;STK312223;AKOS000505698;AKOS016042585;BS-9945;SB70987;CS-0208426;EN300-83643;6,7-difluoro-4-hydroxy-3-quinolinecarboxylic acid;F6548-0034;Z431512458;6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylicacid;6,7-DIFLUORO-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID	225.023749	1.92126	both	enammol	pluskal_enammol_5003_D3_id
XUKWOJNDLIOXSC-UHFFFAOYSA-N	XUKWOJNDLIOXSC	Cn1ccc(C(=O)O)cc1=O	Cn1ccc(C(=O)O)cc1=O	1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid	1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid;33972-97-3;1-methyl-2-oxopyridine-4-carboxylic acid;1-Methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid;MFCD03701415;1-METHYL-2-OXO-1,2-DIHYDRO-4-PYRIDINECARBOXYLIC ACID;1-METHYL-2-PYRIDONE-4-CARBOXYLIC ACID;4-PYRIDINECARBOXYLIC ACID, 1,2-DIHYDRO-1-METHYL-2-OXO-;SCHEMBL1256450;DTXSID20356132;AMY12074;STK695157;AKOS000302867;1-methylpyrid-2-one-4-carboxylic acid;CS-W018078;FS-2299;PB32349;1-methyl-2-oxo-4-pyridinecarboxylic acid;SY045450;BB 0237061;FT-0677882;1-methyl-1h-pyridin-2-one-4-carboxylic acid;EN300-30480;1-Methyl-2-oxo-1,2-dihydro-4-pyridinecarboxylica;A822026;AN-584/41682964;1-methyl-2-oxidanylidene-pyridine-4-carboxylic acid;J-504913;1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylicacid;F8889-4570;Z299018636;1-Methyl-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid, AldrichCPR;1-METHYLTHYL-2-OXO-1,2-DIHYDROPYRIDINE-4-CARBOXYLIC ACID	153.042593	0.92868	positive	enammol	pluskal_enammol_5003_D3_id
CLVADGGXOXDLIW-UHFFFAOYSA-N	CLVADGGXOXDLIW	O=C(O)c1ccccc1Oc1ccccn1	O=C(O)c1ccccc1Oc1ccccn1	2-(pyridin-2-yloxy)benzoic acid	2-(pyridin-2-yloxy)benzoic acid;857540-41-1;2-pyridin-2-yloxybenzoic acid;SCHEMBL2451841;2-(pyridin-2-yloxy)benzoicacid;AKOS005136078;CS-0262565;EN300-83266	215.058243	1.5925699999999998	positive	enammol	pluskal_enammol_5003_D3_id
VGENDFLHNFJIGW-UHFFFAOYSA-N	VGENDFLHNFJIGW	Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1	Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1	6-methyl-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid	6-methyl-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid;1049606-20-3;SCHEMBL1954557;AKOS008118306;CS-0247147;EN300-35811;Z361989362;6-methyl-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylicacid	245.029978	2.26067	both	enammol	pluskal_enammol_5003_D3_id
BUHQKFQUHDDTHL-UHFFFAOYSA-N	BUHQKFQUHDDTHL	O=C(O)c1conc1C(F)(F)F	O=C(O)c1conc1C(F)(F)F	3-(Trifluoromethyl)isoxazole-4-carboxylic acid	3-(Trifluoromethyl)isoxazole-4-carboxylic acid;1076245-98-1;3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid;MFCD11100076;3-Trifluoromethyl-isoxazole-4-carboxylic acid;SCHEMBL264462;DTXSID10679685;BTB24598;AKOS006309220;SY162879;TS-02528;CS-0368844;3-(Trifluoromethyl)isoxazole-4-carboxylicacid;EN300-195893	180.998678	1.28218	missing	enammol	pluskal_enammol_5003_D3_id
UUJKFXUZGUHXSO-UHFFFAOYSA-N	UUJKFXUZGUHXSO	CNc1c(F)cc(C(=O)O)cc1	CNc1c(F)cc(C(=O)O)cc1	3-fluoro-4-(methylamino)benzoic acid	3-fluoro-4-(methylamino)benzoic acid;1248597-55-8;SCHEMBL6987179;3-fluoro-4-(methylamino)benzoicacid;AKOS012003152;EN300-303738;Z995130308	169.053907	1.13028	positive	enammol	pluskal_enammol_5003_D3_id
JSLOMZHLNUJZQT-UHFFFAOYSA-N	JSLOMZHLNUJZQT	Cc1nc2cc(C(F)(F)F)nn2c(C(=O)O)c1	Cc1nc2cc(C(F)(F)F)nn2c(C(=O)O)c1	5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid	5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;1018143-96-8;MFCD09701841;C9H6F3N3O2;SCHEMBL21200085;JSLOMZHLNUJZQT-UHFFFAOYSA-N;STK352269;AKOS005168265;CS-0264340;EN300-92615;5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylicacid	245.041211	1.37638	negative	enammol	pluskal_enammol_5003_D4_id
XJNNIVRCBNOKLS-UHFFFAOYSA-N	XJNNIVRCBNOKLS	O=C(O)c1cc(C(F)(F)F)no1	O=C(O)c1cc(C(F)(F)F)no1	251912-75-1	251912-75-1;3-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid;3-(Trifluoromethyl)isoxazole-5-carboxylic acid;MFCD08690724;SCHEMBL2565757;XJNNIVRCBNOKLS-UHFFFAOYSA-N;AKOS006290259;AT33667;SY143288;FT-0701072;3-(Trifluoromethyl)isoxazole-5-carboxylicacid;3-(Trifluoromethyl)-5-isoxazolecarboxylic acid;EN300-104060;Z1198180947	180.998678	1.28218	negative	enammol	pluskal_enammol_5003_D4_id
CORJOVLCLCEXNX-UHFFFAOYSA-N	CORJOVLCLCEXNX	O=C(O)c1cc(-c2c(F)ccc(F)c2)no1	O=C(O)c1cc(-c2c(F)ccc(F)c2)no1	3-(2,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid	3-(2,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid;901926-86-1;BLB92686;AKOS009461204;EN300-76021;3-(2,5-difluorophenyl)-1,2-oxazole-5-carboxylicacid;Z415635812	225.023749	1.88327	negative	enammol	pluskal_enammol_5003_D4_id
YRBSRELYCRKVTD-UHFFFAOYSA-N	YRBSRELYCRKVTD	O=C(O)c1c(C2CC2)nco1	O=C(O)c1c(C2CC2)nco1	4-cyclopropyl-1,3-oxazole-5-carboxylic acid	4-cyclopropyl-1,3-oxazole-5-carboxylic acid;1781976-43-9;AKOS022673197;AT18614;4-cyclopropyl-1,3-oxazole-5-carboxylicacid;4-CYCLOPROPYLOXAZOLE-5-CARBOXYLIC ACID;EN300-209564;Z2047963068	153.042593	1.14078	negative	enammol	pluskal_enammol_5003_D4_id
VXWGYFKVZCOYCT-UHFFFAOYSA-N	VXWGYFKVZCOYCT	Cc1cc2ncc(C(=O)O)c(=O)n2cc1	Cc1cc2ncc(C(=O)O)c(=O)n2cc1	8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid	8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid;34662-59-4;8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;Maybridge4_000298;Oprea1_320263;MLS000849781;SCHEMBL5717801;CHEMBL1589046;DTXSID00384195;VXWGYFKVZCOYCT-UHFFFAOYSA-N;HMS1521N12;HMS2806F16;BBL036842;MFCD00067818;STL409254;AKOS000138700;CCG-233068;IDI1_030880;AM803746;AS-70821;SMR000455799;CS-0216348;FT-0621567;EN300-40213;J-019695;Z316120896;8-Methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid, AldrichCPR	204.053492	1.27738	positive	enammol	pluskal_enammol_5003_D4_id
IBQCJIMAXSKLKT-UHFFFAOYSA-N	IBQCJIMAXSKLKT	O=C(O)c1c(Oc2ccccc2)cccn1	O=C(O)c1c(Oc2ccccc2)cccn1	3-phenoxypyridine-2-carboxylic acid	3-phenoxypyridine-2-carboxylic acid;103877-89-0;2-pyridinecarboxylic acid,3-phenoxy-;SCHEMBL7052917;3-phenoxypyridine-2-carboxylicacid;AKOS017560570;3-(Benzoyl)pyridine-2-Carboxylic Acid;EN300-200302;Z1464002308	215.058243	1.5925699999999998	positive	enammol	pluskal_enammol_5003_D4_id
XQOJZDSJJIMTQW-UHFFFAOYSA-N	XQOJZDSJJIMTQW	Cc1cc2c(cc1C)C(C(=O)O)CO2	Cc1cc2c(cc1C)C(C(=O)O)CO2	5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid	5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid;1501283-66-4;BKC28366;AKOS023490418;EN300-140646;5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylicacid;Z1704449910	192.078644	1.2375	negative	enammol	pluskal_enammol_5003_D4_id
GBFOGDDBEDQGJW-UHFFFAOYSA-N	GBFOGDDBEDQGJW	CC(C)(C)c1cc(C(=O)O)no1	CC(C)(C)c1cc(C(=O)O)no1	90607-21-9	90607-21-9;5-(tert-butyl)isoxazole-3-carboxylic acid;5-tert-butylisoxazole-3-carboxylic acid;5-tert-butyl-1,2-oxazole-3-carboxylic acid;5-tert-butyl-3-isoxazolecarboxylic acid;5-TERT-BUTYL-ISOXAZOLE-3-CARBOXYLIC ACID;MFCD07377301;5-T-Butyl-Isoxazole-3-Carboxylic Acid;3-Isoxazolecarboxylic acid, 5-(1,1-dimethylethyl)-;SCHEMBL1809204;DTXSID00589587;GBFOGDDBEDQGJW-UHFFFAOYSA-N;BBL021334;STK894045;AKOS005111153;CS-W005645;5-(tert-butyl)isoxazole-3-carboxylicacid;DS-11020;SY112454;AM20120307;BB 0258121;FT-0647331;FT-0681803;EN300-91358;A860750;J-517949;3-Isoxazolecarboxylicacid,5-(1,1-dimethylethyl)-(9CI);F1967-0232;Z1021460426	169.073893	1.56088	missing	enammol	pluskal_enammol_5003_D4_id
VXNLGXWAVJKURT-UHFFFAOYSA-N	VXNLGXWAVJKURT	CNc1ncc(C(=O)O)nc1	CNc1ncc(C(=O)O)nc1	5-(methylamino)pyrazine-2-carboxylic acid	5-(methylamino)pyrazine-2-carboxylic acid;1339179-12-2;SCHEMBL17827865;AKOS013592670;5-(methylamino)pyrazine-2-carboxylicacid;EN300-255993;Z1217204103	153.053826	-0.2188200000000005	both	enammol	pluskal_enammol_5003_D5_id
KTNIFMUAHVXVMC-UHFFFAOYSA-N	KTNIFMUAHVXVMC	O=C(O)c1ccc(-n2cc[nH]c2=O)cc1	O=C(O)c1ccc(-n2cc[nH]c2=O)cc1	4-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid	4-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid;1554083-04-3;4-(2-oxo-1H-imidazol-3-yl)benzoic acid;AKOS023770985;EN300-262226;4-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoicacid;Z1813158902	204.053492	1.5189699999999997	positive	enammol	pluskal_enammol_5003_D5_id
PQINLZINZTWBEJ-UHFFFAOYSA-N	PQINLZINZTWBEJ	O=C(O)CN1C(=O)CCCc2c1ccs2	O=C(O)CN1C(=O)CCCc2c1ccs2	2-{5-oxo-4H,5H,6H,7H,8H-thieno[3,2-b]azepin-4-yl}acetic acid	2-{5-oxo-4H,5H,6H,7H,8H-thieno[3,2-b]azepin-4-yl}acetic acid;648881-57-6;2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetic acid;AKOS012971457;CS-0259007;EN300-72023;Z1143441517;2-{5-oxo-4H,5H,6H,7H,8H-thieno[3,2-b]azepin-4-yl}aceticacid	225.045964	1.06668	both	enammol	pluskal_enammol_5003_D5_id
FDQFTGXHOIXOCY-UHFFFAOYSA-N	FDQFTGXHOIXOCY	O=C(O)c1c(Oc2ccccc2)cncc1	O=C(O)c1c(Oc2ccccc2)cncc1	3-phenoxypyridine-4-carboxylic acid	3-phenoxypyridine-4-carboxylic acid;54629-99-1;SCHEMBL238351;3-phenoxypyridine-4-carboxylicacid;AKOS022651644;EN300-200306;Z1473284016	215.058243	1.5925699999999998	both	enammol	pluskal_enammol_5003_D5_id
UWQIEJSYYZOGBU-UHFFFAOYSA-N	UWQIEJSYYZOGBU	Cc1nc2cc(C(=O)O)nn2c(C(F)(F)F)c1	Cc1nc2cc(C(=O)O)nn2c(C(F)(F)F)c1	5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid	5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;331647-99-5;5-methyl-7-trifluoromethylpyrazolo[1,5-a]-pyrimidine-2-carboxylic acid;MFCD00480518;UWQIEJSYYZOGBU-UHFFFAOYSA-N;5-Methyl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;SCHEMBL4883654;DTXSID40351063;BBL039480;STK348765;AKOS000303311;Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 5-methyl-7-(trifluoromethyl)-;LS-03322;CS-0080328;UNM000000856601;EN300-83522;D74131;AG-690/08656018;SR-01000551342;SR-01000551342-1;F0452-6136;Z275141146	245.041211	1.37638	positive	enammol	pluskal_enammol_5003_D5_id
SOKXYOBQBBFXOE-UHFFFAOYSA-N	SOKXYOBQBBFXOE	Cc1noc(C(C)C)c1C(=O)O	Cc1noc(C(C)C)c1C(=O)O	5-isopropyl-3-methylisoxazole-4-carboxylic acid	5-isopropyl-3-methylisoxazole-4-carboxylic acid;90087-36-8;3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylic Acid;3-methyl-5-(propan-2-yl)-1,2-oxazole-4-carboxylic acid;MFCD06655598;5-ISOPROPYL-3-METHYL-ISOXAZOLE-4-CARBOXYLIC ACID;SCHEMBL3657281;4-Isoxazolecarboxylic acid, 3-methyl-5-(1-methylethyl)-;DTXSID50407020;SOKXYOBQBBFXOE-UHFFFAOYSA-N;AKOS008998987;CS-W020477;SB39730;BS-13568;SY239804;EN300-12982;F30598;A934707;Z89264866	169.073893	1.64049	negative	enammol	pluskal_enammol_5003_D5_id
HROCHLQLWNRYQX-UHFFFAOYSA-N	HROCHLQLWNRYQX	O=C(O)c1noc2c1ccc(F)c2	O=C(O)c1noc2c1ccc(F)c2	894789-43-6	894789-43-6;6-FLUOROBENZO[D]ISOXAZOLE-3-CARBOXYLIC ACID;6-fluoro-1,2-benzoxazole-3-carboxylic acid;SCHEMBL13576767;DTXSID70716984;MFCD09027539;AKOS006288594;AS-43717;CS-0145326;EN300-306499;J-518743;Z2582143681	181.017521	1.1819699999999995	missing	enammol	pluskal_enammol_5003_D5_id
YESMPMVPGOSLHO-UHFFFAOYSA-N	YESMPMVPGOSLHO	Cc1cc2c(cc1C)OC(C(=O)O)C2	Cc1cc2c(cc1C)OC(C(=O)O)C2	5,6-Dimethyl-2,3-dihydrobenzofuran-2-carboxylic acid	5,6-Dimethyl-2,3-dihydrobenzofuran-2-carboxylic acid;1354950-79-0;5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxylic acid;AKOS024261592;CS-0445271;EN300-91284;5,6-Dimethyl-2,3-dihydrobenzofuran-2-carboxylicacid;Z1262250016	192.078644	1.065	missing	enammol	pluskal_enammol_5003_D5_id
JTEBLTWGSAXWEE-UHFFFAOYSA-N	JTEBLTWGSAXWEE	Cc1cc(C(=O)O)c(C)n1C	Cc1cc(C(=O)O)c(C)n1C	1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid	1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid;175276-50-3;1,2,5-trimethylpyrrole-3-carboxylic acid;CHEMBL4636951;CDS1_000211;Maybridge1_002499;1H-Pyrrole-3-carboxylic acid, 1,2,5-trimethyl-;DivK1c_001251;SCHEMBL1041466;HMS548J13;DTXSID50353038;JTEBLTWGSAXWEE-UHFFFAOYSA-N;BDBM50543172;MFCD00203866;STL387474;AKOS000101179;PS-4264;SB62168;CS-0117685;FT-0606266;EN300-16845;1H-Pyrrole-3-carboxylicacid,1,2,5-trimethyl-;A811967;4-amino-3,5-dichloro-6-difluoro-2(1H)-pyridinone;W-206218;Z56792153;1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR;DS7	153.078979	1.17601	positive	enammol	pluskal_enammol_5003_D6_id
XNHGJVDXVQTJQZ-UHFFFAOYSA-N	XNHGJVDXVQTJQZ	CCC(C)c1noc(C(=O)O)c1	CCC(C)c1noc(C(=O)O)c1	3-(butan-2-yl)-1,2-oxazole-5-carboxylic acid	3-(butan-2-yl)-1,2-oxazole-5-carboxylic acid;910321-99-2;3-butan-2-yl-1,2-oxazole-5-carboxylic acid;SCHEMBL5286213;XNHGJVDXVQTJQZ-UHFFFAOYSA-N;AKOS011596756;EN300-84977;(+/-)-3-sec-Butylisoxazole-5-carboxylic acid;3-(butan-2-yl)-1,2-oxazole-5-carboxylicacid;Z975823508	169.073893	1.77688	negative	enammol	pluskal_enammol_5003_D6_id
XPGPOQYIQZJMHK-UHFFFAOYSA-N	XPGPOQYIQZJMHK	COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1	COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1	6-(2-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid	6-(2-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid;1204296-71-8;6-(2-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;AKOS010924140;BB 0301032;CS-0241700;EN300-236502;F2130-0168;Z839026680;6-(2-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylicacid	245.068808	1.75145	both	enammol	pluskal_enammol_5003_D6_id
KWOQUQGRWWYXJV-UHFFFAOYSA-N	KWOQUQGRWWYXJV	COC(C)(C)c1nc(C)c(C(=O)O)s1	COC(C)(C)c1nc(C)c(C(=O)O)s1	2-(2-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid	2-(2-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid;1505403-97-3;AKOS017753841;EN300-216512;Z1313734214;2-(2-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxylicacid	215.061614	1.86709	both	enammol	pluskal_enammol_5003_D6_id
JEQXRRWEGDTRIC-UHFFFAOYSA-N	JEQXRRWEGDTRIC	CC1CCc2c(C1)c(C(=O)O)no2	CC1CCc2c(C1)c(C(=O)O)no2	832737-91-4	832737-91-4;5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid;5-Methyl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxylic acid;5-Methyl-4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid;MFCD04969898;5-methyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxylic acid;4,5,6,7-tetrahydro-5-methyl-benzisoxazole-3-carboxylic acid;MLS000716389;CHEMBL2138102;SCHEMBL18365836;DTXSID20390273;HMS2629B03;5-Methyl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxylicacid;STK349641;AKOS000310229;FS-6277;SMR000277906;CS-0119833;EN300-83719;Z339274892;5-Methyl-4,5,6,7-tetrahydro-benzo[ d ]isoxazole-3-carboxylic acid	181.073893	1.33347	positive	enammol	pluskal_enammol_5003_D6_id
GXRUGARSVAZFHT-UHFFFAOYSA-N	GXRUGARSVAZFHT	O=C(O)Cn1ncc2ccccc2c1=O	O=C(O)Cn1ncc2ccccc2c1=O	90689-39-7	90689-39-7;(1-oxophthalazin-2(1H)-yl)acetic acid;2-(1-oxophthalazin-2(1H)-yl)acetic acid;(1-Oxo-1H-phthalazin-2-yl)-acetic acid;2-(1-oxophthalazin-2-yl)acetic acid;(1-oxo-2(1h)-phthalazinyl)acetic acid;2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid;MFCD04035514;(1-oxophthalazin-2-yl)acetic acid;(1-Oxo-1H-phthalazin-2-yl)acetic acid;MLS000715867;1-phthalazone-2-ylacetic acid;CHEMBL1895905;SCHEMBL13799918;DTXSID60359642;HMS1690P13;HMS2658P17;BBL008280;STK735179;AKOS000150922;2-(1-oxophthalazin-2(1H)-yl)aceticacid;SMR000277384;VS-01874;(1-oxo-1 h-phthalazin-2-yl)-acetic acid;(1-oxophthalazin-2(1{H})-yl)acetic acid;CS-0090898;FT-0677157;EN300-30518;D74983;A916532;F1791-0616;Z271129892	204.053492	0.95257	positive	enammol	pluskal_enammol_5003_D6_id
YUSUVRFZZWXNTO-UHFFFAOYSA-N	YUSUVRFZZWXNTO	O=C(O)C1CCCc2c1cccc2O	O=C(O)C1CCCc2c1cccc2O	5-Hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid	5-Hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid;405102-94-5;SCHEMBL1759542;DTXSID00597147;AKOS022171559;CS-0452182;EN300-175434;Z1262555762;5-Hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylicacid	192.078644	1.32487	missing	enammol	pluskal_enammol_5003_D6_id
XZQLPGQZPFIVES-UHFFFAOYSA-N	XZQLPGQZPFIVES	CC(=O)N1CCc2c(cc(C(=O)O)s2)C1	CC(=O)N1CCc2c(cc(C(=O)O)s2)C1	5-acetyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylic acid	5-acetyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylic acid;162921-26-8;EN300-98647;Z1318371822;5-acetyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylicacid;5-acetyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid	225.045964	1.18677	both	enammol	pluskal_enammol_5003_D6_id
UAYLOXAZFQONER-UHFFFAOYSA-N	UAYLOXAZFQONER	Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1	Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1	380432-20-2	380432-20-2;3-(furan-2-amido)-4-methylbenzoic acid;3-[(Furan-2-carbonyl)-amino]-4-methyl-benzoic acid;3-(furan-2-carbonylamino)-4-methylbenzoic acid;3-(Furan-2-carboxamido)-4-methylbenzoic acid;Enamine_002240;Oprea1_244513;HMS1400F18;MFCD03150776;AKOS000105233;3-(furan-2-amido)-4-methylbenzoicacid;NCGC00331492-01;CS-0218089;EN300-00098;AB01326166-02;Z56824610	245.068808	1.99378	both	enammol	pluskal_enammol_5003_D7_id
XCFXPZJDGPQGFL-UHFFFAOYSA-N	XCFXPZJDGPQGFL	O=C(O)c1ccccc1OC1CCC1	O=C(O)c1ccccc1OC1CCC1	2-cyclobutoxybenzoic acid	2-cyclobutoxybenzoic acid;1275723-72-2;2-cyclobutyloxybenzoic acid;2-cyclobutoxybenzoicacid;SCHEMBL23242410;AKOS011513031;CS-0261993;EN300-80803;Z963456798	192.078644	1.7989799999999998	positive	enammol	pluskal_enammol_5003_D7_id
FPGYADRKFPWWLU-UHFFFAOYSA-N	FPGYADRKFPWWLU	O=C(O)C1CCN(c2ccccc2Cl)C1	O=C(O)C1CCN(c2ccccc2Cl)C1	1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid	1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid;1519318-14-9;CHEMBL4645088;BDBM50543208;AKOS023444631;1-(2-chlorophenyl)pyrrolidine-3-carboxylicacid;EN300-218252;Z1509571690	225.055656	1.87029	both	enammol	pluskal_enammol_5003_D7_id
XSAZQIFVNCTKEU-UHFFFAOYSA-N	XSAZQIFVNCTKEU	Cn1cccc1CCC(=O)O	Cn1cccc1CCC(=O)O	3-(1-Methyl-1H-pyrrol-2-yl)propanoic acid	3-(1-Methyl-1H-pyrrol-2-yl)propanoic acid;67838-90-8;3-(1-METHYLPYRROL-2-YL)PROPANOIC ACID;SCHEMBL7477617;MFCD12964785;AKOS015832908;SB62853;3-(1-Methyl-1H-pyrrol-2-yl)propanoicacid;CS-0117674;EN300-261812;3-(1-Methyl-1H-pyrrol-2-yl)propanoic acid, AldrichCPR;Z362827938	153.078979	0.98759	missing	enammol	pluskal_enammol_5003_D7_id
HSKDUEFPFDTNNT-UHFFFAOYSA-N	HSKDUEFPFDTNNT	Cc1c(C(=O)O)oc(CC2CC2)n1	Cc1c(C(=O)O)oc(CC2CC2)n1	2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxylic acid	2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxylic acid;1467840-47-6;SCHEMBL20378235;AKOS015050951;EN300-172627;Z1267862000;2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxylicacid	181.073893	1.46959	both	enammol	pluskal_enammol_5003_D7_id
KVQXDUFCTSBBCB-UHFFFAOYSA-N	KVQXDUFCTSBBCB	Cc1cn2c(=O)c(C(=O)O)cnc2cc1	Cc1cn2c(=O)c(C(=O)O)cnc2cc1	7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid	7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid;33359-68-1;7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 7-methyl-4-oxo-;SCHEMBL199891;DTXSID80429230;KVQXDUFCTSBBCB-UHFFFAOYSA-N;MFCD08445221;AKOS000150597;AM803713;AS-54809;CS-0213013;FT-0706738;EN300-30599;W10239;Z228589506;7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylicacid	204.053492	1.27738	positive	enammol	pluskal_enammol_5003_D7_id
YHWXSEYUKVMGHZ-UHFFFAOYSA-N	YHWXSEYUKVMGHZ	O=C(O)C1(C(=O)NC2CC2)CC1	O=C(O)C1(C(=O)NC2CC2)CC1	1-(cyclopropylcarbamoyl)cyclopropane-1-carboxylic acid	1-(cyclopropylcarbamoyl)cyclopropane-1-carboxylic acid;1235441-18-5;SCHEMBL12469140;AKOS011374315;EN300-61636;1-(cyclopropylcarbamoyl)cyclopropane-1-carboxylicacid;Z951182604	169.073893	0.1297999999999997	both	enammol	pluskal_enammol_5003_D7_id
JASNXOXPNZWQRV-UHFFFAOYSA-N	JASNXOXPNZWQRV	NC(CC(=O)O)c1cc2ccccc2cc1	NC(CC(=O)O)c1cc2ccccc2cc1	129042-57-5	"129042-57-5;DL-3-Amino-3-(2-naphthyl)propionic acid;DL-3-Amino-3-(2-naphthyl)-propionic acid;3-AMINO-3-(NAPHTHALEN-2-YL)PROPANOIC ACID;3-amino-3-naphthalen-2-ylpropanoic acid;3-Amino-3-naphthalen-2-yl-propionic acid;3-AMINO-3-(2-NAPHTHYL)PROPIONIC ACID;2-Naphthalenepropanoic acid, beta-amino-;3-AMINO-3-(2-NAPHTHYL)PROPANOIC ACID;MFCD01871322;3-(2-NAPHTHYL)-BETA-ALANINE;SCHEMBL5720949;CHEMBL4165875;DTXSID10441748;FD1088;AKOS000177444;AKOS016842460;AB10472;AB17730;AB17798;AC-23769;DS-13402;SY033887;(R)-3-Amino-3-(2-naphthyl)-propionicacid;CS-0155884;FT-0687320;beta-(beta-naphthyl)-beta-aminopropionic acid;EN300-137597;A805893;Z317027278;""3-amino-3-(2-naphthyl)propanoic acid;3-Amino-3-(2-naphthyl)propionic Acid"";""(R)-3-Amino-3-(naphthalen-2-yl)propanoic acid; (R)-3-Amino-3-(2-naphthyl)-propionic acid;"""	215.094629	1.83117	missing	enammol	pluskal_enammol_5003_D7_id
SXFRYWQSHMYMKU-NXEZZACHSA-N	SXFRYWQSHMYMKU	O=C(O)C1OCCC1c1ccccc1	O=C(O)[C@@H]1OCC[C@@H]1c1ccccc1	(2R,3R)-3-phenyltetrahydrofuran-2-carboxylic acid	(2R,3R)-3-phenyltetrahydrofuran-2-carboxylic acid;(2R,3R)-3-Phenyloxolane-2-carboxylic acid;1932359-39-1;13217-34-0;EN300-304626;F89342;rac-(2R,3R)-3-phenyloxolane-2-carboxylic acid;Z2309897757	192.078644	1.58899	missing	enammol	pluskal_enammol_5003_D8_id
OKJWHHRJVVDCDQ-UHFFFAOYSA-N	OKJWHHRJVVDCDQ	CC(C)(C(=O)O)c1c(F)c(Cl)ccc1	CC(C)(C(=O)O)c1c(F)c(Cl)ccc1	2-(3-chloro-2-fluorophenyl)-2-methylpropanoic acid	2-(3-chloro-2-fluorophenyl)-2-methylpropanoic acid;1035262-79-3;SCHEMBL1626611;OKJWHHRJVVDCDQ-UHFFFAOYSA-N;AKOS017554225;EN300-141763;2-(3-chloro-2-fluorophenyl)-2-methylpropanoicacid;Z1269125240	216.035335	2.7865900000000003	missing	enammol	pluskal_enammol_5003_D8_id
YFIBGUQZEPGFHW-UHFFFAOYSA-N	YFIBGUQZEPGFHW	O=C(O)Cn1c(=O)cnc2ccccc21	O=C(O)Cn1c(=O)cnc2ccccc21	63642-41-1	63642-41-1;(2-oxoquinoxalin-1(2H)-yl)acetic acid;2-(2-Oxoquinoxalin-1(2H)-yl)acetic acid;2-(2-oxoquinoxalin-1-yl)acetic acid;2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid;MLS000571582;HMS2423N11;SCHEMBL3282772;CHEMBL1524641;DTXSID60368855;2,4-DINITRODIPHENYLMETHANE;MFCD06357901;AKOS000200789;WAY-124236;BS-29143;SMR000151044;(2-Oxo-2H-quinoxalin-1-yl)-acetic acid;2-(2-Oxoquinoxalin-1(2H)-yl)aceticacid;BB 0239166;CS-0454431;FT-0711628;EN300-10715;A923530;Z56347545;F2124-0582	204.053492	0.95257	negative	enammol	pluskal_enammol_5003_D8_id
DSIJZEFRTBQDCQ-UHFFFAOYSA-N	DSIJZEFRTBQDCQ	O=C(O)C1CC(=O)N(C2CCCCCC2)C1	O=C(O)C1CC(=O)N(C2CCCCCC2)C1	1-cycloheptyl-5-oxopyrrolidine-3-carboxylic acid	1-cycloheptyl-5-oxopyrrolidine-3-carboxylic acid;566154-59-4;MLS000047641;HMS2277N09;CHEMBL396994;SCHEMBL5843614;DTXSID70390521;MFCD03834533;AKOS000266504;AKOS016341897;LS-06332;SMR000033651;BB 0239318;EU-0033334;EN300-70837;1-cycloheptyl-5-oxopyrrolidine-3-carboxylicacid;SR-01000103854;1-Cycloheptyl-5-oxo-pyrrolidine-3-carboxylic  acid;SR-01000103854-1;Z234897333	225.136493	1.6423	both	enammol	pluskal_enammol_5003_D8_id
GIKBELMYOXKJOC-UHFFFAOYSA-N	GIKBELMYOXKJOC	Cc1c(C(=O)O)c(=O)n(C)c(C)c1	Cc1c(C(=O)O)c(=O)n(C)c(C)c1	24667-08-1	24667-08-1;1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid;1,4,6-Trimethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid;1,4,6-trimethyl-2-oxopyridine-3-carboxylic acid;1,4,6-TRIMETHYL-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBOXYLIC ACID;SCHEMBL11530375;DTXSID00424681;GIKBELMYOXKJOC-UHFFFAOYSA-N;HMS1702O19;ZAA66708;BBL010037;MFCD06447021;STK365155;AKOS000270548;SB53807;VS-02291;BB 0219082;CS-0216381;1-methyl-3-carboxy-4,6-dimethylpyrid-2-one;1-methyl-3-carboxy-4.6-dimethylpyrid-2-one;EN300-41536;AB00678082-01;F2130-0050;Z234893979;1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylicacid;3-Pyridinecarboxylic acid, 1,2-dihydro-1,4,6-trimethyl-2-oxo-;1,4,6-trimethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid, AldrichCPR	181.073893	1.4361	positive	enammol	pluskal_enammol_5003_D8_id
JBJZTLXRNSABDA-UHFFFAOYSA-N	JBJZTLXRNSABDA	Cc1c(C(=O)O)nc(C(C)C)o1	Cc1c(C(=O)O)nc(C(C)C)o1	2-isopropyl-5-methyloxazole-4-carboxylic acid	2-isopropyl-5-methyloxazole-4-carboxylic acid;1187173-72-3;5-methyl-2-propan-2-yl-1,3-oxazole-4-carboxylic acid;5-methyl-2-(propan-2-yl)-1,3-oxazole-4-carboxylic acid;2-Isopropyl-5-methyl-1,3-oxazole-4-carboxylic acid;SCHEMBL539769;JBJZTLXRNSABDA-UHFFFAOYSA-N;AKOS005264528;2-isopropyl-5-methyloxazole-4-carboxylicacid;CS-0308143;FT-0760342;2-isopropyl-5-methyl-oxazole-4-carboxylic acid;EN300-109347;A926901;5-Methyl-2-isopropyl-1,3-oxazole-4-carboxylic acid;Z969117652	169.073893	1.64049	positive	enammol	pluskal_enammol_5003_D8_id
CTBRLZFVUAVGFO-UHFFFAOYSA-N	CTBRLZFVUAVGFO	O=C(O)C1CC(=O)N(c2cc3c(cc2)CCC3)C1	O=C(O)C1CC(=O)N(c2cc3c(cc2)CCC3)C1	1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylic acid	1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylic acid;923106-38-1;MFCD08445224;STL096185;AKOS000160199;AKOS021730291;BS-4552;CS-0245975;EN300-31433;1-Indan-5-yl-5-oxopyrrolidine-3-carboxylic acid;Z228589518;1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylicacid	245.105193	1.1227700000000005	both	enammol	pluskal_enammol_5003_D8_id
UBNKBSYOGPUMHA-UHFFFAOYSA-N	UBNKBSYOGPUMHA	CC(C)n1cccc1C(=O)O	CC(C)n1cccc1C(=O)O	1-isopropyl-1H-pyrrole-2-carboxylic acid	1-isopropyl-1H-pyrrole-2-carboxylic acid;1041644-48-7;1-(propan-2-yl)-1H-pyrrole-2-carboxylic acid;1-propan-2-ylpyrrole-2-carboxylic acid;SCHEMBL1664507;MFCD08704773;AKOS009518601;AM90510;SB63608;1-isopropyl-1H-pyrrole-2-carboxylicacid;BS-40361;CS-0117683;EN300-43703;Z425487722	153.078979	1.71249	missing	enammol	pluskal_enammol_5003_D8_id
KHRQTNIJKWGROM-UHFFFAOYSA-N	KHRQTNIJKWGROM	Cc1cc(C)c2c(C3CC3)nn(CC(=O)O)c2n1	Cc1cc(C)c2c(C3CC3)nn(CC(=O)O)c2n1	937605-66-8	937605-66-8;(3-cyclopropyl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-(3-Cyclopropyl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;MFCD08696715;2-(3-cyclopropyl-4,6-dimethylpyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-{3-cyclopropyl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid;STK351323;AKOS000314304;CS-0264347;EN300-92631;2-(3-Cyclopropyl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)aceticacid	245.116427	1.41759	positive	enammol	pluskal_enammol_5003_D9_id
PVZPPPFCSRLPSW-UHFFFAOYSA-N	PVZPPPFCSRLPSW	O=C(O)c1ccc(-c2cnccc2)[nH]c1=O	O=C(O)c1ccc(-c2cnccc2)[nH]c1=O	56304-43-9	56304-43-9;2-oxo-6-(pyridin-3-yl)-1,2-dihydropyridine-3-carboxylic acid;2-oxo-6-pyridin-3-yl-1H-pyridine-3-carboxylic Acid;6-oxo-1,6-dihydro-[2,3'-bipyridine]-5-carboxylic acid;SCHEMBL4070066;AKOS004896979;BB 0301038;EN300-43372;Z440623176	216.053492	1.6002599999999998	both	enammol	pluskal_enammol_5003_D9_id
MQVFNRISWMTKKW-UHFFFAOYSA-N	MQVFNRISWMTKKW	Cn1ccc(CCC(=O)O)c1	Cn1ccc(CCC(=O)O)c1	171858-12-1	171858-12-1;3-(1-methyl-1H-pyrrol-3-yl)propanoic acid;3-(1-methylpyrrol-3-yl)propanoic acid;SCHEMBL2879665;AKOS022535337;3-(1-methyl-1H-pyrrol-3-yl)propanoicacid;EN300-255297;Z1262521199	153.078979	0.98759	missing	enammol	pluskal_enammol_5003_D9_id
FKMBFUPWRGRSII-UHFFFAOYSA-N	FKMBFUPWRGRSII	CCn1nc(C)c(C(=O)O)c1C(F)F	CCn1nc(C)c(C(=O)O)c1C(F)F	5-(difluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid	5-(difluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid;1384427-73-9;5-(difluoromethyl)-1-ethyl-3-methylpyrazole-4-carboxylic acid;DTXSID701168919;AKOS026727755;EN300-90917;Z1259400459;5-(difluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylicacid	204.071034	1.68309	both	enammol	pluskal_enammol_5003_D9_id
ZEQPXXPPGJVSJN-UHFFFAOYSA-N	ZEQPXXPPGJVSJN	Cc1nn(CCC(=O)O)c(C)n1	Cc1nn(CCC(=O)O)c(C)n1	842971-05-5	842971-05-5;3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid;3-(dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid;3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid;3-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-propionic acid;MFCD05668680;BAS 09717458;DTXSID70360264;5-Phenylpyridine-2-carboxylic?acid;BBL010698;STK387014;AKOS000270524;VS-02626;BB 0219140;EN300-41366;3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoicacid;F3083-0330;Z274553586;WSY	169.085127	0.26022	both	enammol	pluskal_enammol_5003_D9_id
HMFSEYJFLNQHOM-UHFFFAOYSA-N	HMFSEYJFLNQHOM	O=C(O)c1coc(C2CCCC2)n1	O=C(O)c1coc(C2CCCC2)n1	1247889-30-0	1247889-30-0;2-cyclopentyl-1,3-oxazole-4-carboxylic acid;2-Cyclopentyloxazole-4-carboxylic acid;2-Cyclopentyl-4-oxazolecarboxylic Acid;MFCD16698580;2-Cyclopentyloxazole-4-carboxylicacid;AKOS011517211;SY154740;CS-0234297;EN300-140556;Z969117318	181.073893	1.92098	positive	enammol	pluskal_enammol_5003_D9_id
PXDGCYQSRSOBOE-UHFFFAOYSA-N	PXDGCYQSRSOBOE	Cc1cc2c(cc1)OC(C(=O)O)CC2	Cc1cc2c(cc1)OC(C(=O)O)CC2	72914-12-6	72914-12-6;6-METHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID;6-METHYLCHROMAN-2-CARBOXYLIC ACID;6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid;SCHEMBL433940;PXDGCYQSRSOBOE-UHFFFAOYSA-N;AKOS006304100;AB56687;EN300-187729;Z1198276222;6-METHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLICACID;3,4-DIHYDRO-6-METHYL-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID	192.078644	1.20139	missing	enammol	pluskal_enammol_5003_D9_id
UKHGPJWPMADJGO-UHFFFAOYSA-N	UKHGPJWPMADJGO	O=C(O)c1ccc(S(=O)(=O)C2CC2)cc1	O=C(O)c1ccc(S(=O)(=O)C2CC2)cc1	4-(Cyclopropylsulfonyl)benzoic acid	4-(Cyclopropylsulfonyl)benzoic acid;1346608-85-2;4-cyclopropylsulfonylbenzoic acid;4-(Cyclopropanesulfonyl)benzoic acid;SCHEMBL2594743;DTXSID70737316;4-Cyclopropanesulfonylbenzoic acid;UKHGPJWPMADJGO-UHFFFAOYSA-N;4-(Cyclopropylsulfonyl)benzoicacid;AKOS022172310;AT19670;EN300-222616;Z1509532507	226.02998	1.15818	negative	enammol	pluskal_enammol_5003_D9_id
BEALYTAVZUJEOO-UHFFFAOYSA-N	BEALYTAVZUJEOO	O=C(O)CC1CCOc2ccccc21	O=C(O)CC1CCOc2ccccc21	2-(chroman-4-yl)acetic acid	2-(chroman-4-yl)acetic acid;5655-26-5;2-(3,4-dihydro-2H-1-benzopyran-4-yl)acetic acid;2-(3,4-DIHYDRO-2H-CHROMEN-4-YL)ACETIC ACID;MFCD11172888;2-(Chroman-4-yl)aceticAcid;SCHEMBL8143471;DTXSID00557342;AKOS009219521;3,4-Dihydro-2H-chromen-4-ylacetic acid;BS-17087;SY129136;CS-0119931;EN300-80203;F53121;(3,4-Dihydro-2H-1-benzopyran-4-yl)acetic acid;Z352783086	192.078644	1.51028	missing	enammol	pluskal_enammol_5003_D10_id
GJPYHKXILUFWKV-UHFFFAOYSA-N	GJPYHKXILUFWKV	COc1ccc2cccc(CC(=O)O)c2c1	COc1ccc2cccc(CC(=O)O)c2c1	6836-22-2	"6836-22-2;2-(7-Methoxynaphthalen-1-yl)acetic acid;7-Methoxy-1-naphthaleneacetic acid;(7-Methoxy-1-naphthyl)acetic acid;1-Naphthaleneacetic acid, 7-methoxy-;2-(7-Methoxy-1-naphthyl)acetic Acid;MFCD12756806;(7-methoxynaphth-1-yl)acetic acid;2-(7-Methoxynaphthalen-1-yl)aceticacid;SCHEMBL3914252;7-methoxynaphth-1-ylacetic acid;DTXSID10544066;7-methoxy-1-naphthyl acetic acid;GJPYHKXILUFWKV-UHFFFAOYSA-N;7-Methoxynaphthalene-1-acetic acid;BCP26975;[7-methoxy(naphth-1-yl)]acetic acid;2-(7-methoxynaphth-1-yl)acetic acid;AKOS015915486;CS-W003836;(7-Methoxy-naphthalen-1-yl)-acetic acid;AC-25894;SY033441;TS-03084;A9110;FT-0656428;M2888;(7-METHOXYNAPHTHALEN-1-YL)ACETIC ACID;EN300-117148;J-501706;Z1501269085;""2-(7-methoxynaphthalen-1-yl)acetic acid;7-Methoxy-1-naphthaleneacetic acid"""	216.078644	1.52996	missing	enammol	pluskal_enammol_5003_D10_id
IYYOCNQIQCLRHF-DTWKUNHWSA-N	IYYOCNQIQCLRHF	O=C(O)C1CC1c1ccc(OC(F)(F)F)cc1	O=C(O)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1	238431-33-9	238431-33-9;trans-2-[4-(Trifluoromethoxy)phenyl]cyclopropanecarboxylic Acid;(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid;1807939-85-0;(1R,2R)-2-(4-(Trifluoromethoxy)phenyl)cyclopropane-1-carboxylic acid;rac-(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid, trans;SCHEMBL6997931;IYYOCNQIQCLRHF-DTWKUNHWSA-N;AC8935;EN300-195336;rac-(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid	246.050379	2.2561800000000005	negative	enammol	pluskal_enammol_5003_D10_id
LONPTYYFZQGRGJ-UHFFFAOYSA-N	LONPTYYFZQGRGJ	O=C(O)Cn1cnccc1=O	O=C(O)Cn1cnccc1=O	1190392-07-4	1190392-07-4;2-(6-oxo-1,6-dihydropyrimidin-1-yl)acetic acid;2-(6-oxopyrimidin-1-yl)acetic acid;2-(6-oxopyrimidin-1(6H)-yl)acetic acid;[6-oxopyrimidin-1(6H)-yl]acetic acid;SCHEMBL4539265;LONPTYYFZQGRGJ-UHFFFAOYSA-N;AKOS013080810;AT27070;FT-0731971;(4-oxo-3,4-dihydro-3-pyrimidinyl)acetic acid;EN300-249140;2-(6-oxo-1,6-dihydropyrimidin-1-yl)aceticacid;Z1154745738	154.037842	0.22779	both	enammol	pluskal_enammol_5003_D10_id
GXUAKXUIILGDKW-UHFFFAOYSA-N	GXUAKXUIILGDKW	COc1ccc(C(N)C(=O)O)cc1	COc1ccc(C(N)C(=O)O)cc1	2-amino-2-(4-methoxyphenyl)acetic acid	"2-amino-2-(4-methoxyphenyl)acetic acid;19789-59-4;amino(4-methoxyphenyl)acetic acid;2540-53-6;2-Amino-2-(4-methoxyphenyl)aceticAcid;n-(4-Methoxyphenyl)-glycine;Benzeneacetic acid, alpha-amino-4-methoxy-;MFCD00049329;AMINO-4-METHOXYBEN-ZENEACETIC ACID;alpha-Aminohomoanisic acid;""NSC 101476; NSC 154924"";NSC154924;-Aminohomoanisic acid;( inverted exclamation markA)-4-Methoxyphenyl glycine;|A-Aminohomoanisic acid;CHEMBL134005;SCHEMBL5281443;AMY9093;GXUAKXUIILGDKW-UHFFFAOYSA-N;HMS1787F01;BBL022157;NSC101476;STK131290;AKOS000182859;AKOS016053343;Amino-(4-methoxy-phenyl)-acetic acid;6L-303S;AB32874;AB32877;NSC-101476;NSC-154924;PB10070;Benzeneacetic acid, a-amino-4-methoxy-;AC-23606;D-28;SY014170;BB 0249635;CS-0030788;FT-0637909;EN300-69643;Z56755722;F2167-0082"	181.073893	0.2624799999999996	missing	enammol	pluskal_enammol_5003_D10_id
MNFXHDKCPWMRCJ-UHFFFAOYSA-N	MNFXHDKCPWMRCJ	CC(C)(C)n1cc(C(=O)O)nn1	CC(C)(C)n1cc(C(=O)O)nn1	1260665-09-5	1260665-09-5;1-(tert-Butyl)-1H-1,2,3-triazole-4-carboxylic acid;1-TERT-BUTYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID;1-tert-butyltriazole-4-carboxylic acid;1H-1,2,3-Triazole-4-carboxylic acid, 1-(1,1-dimethylethyl)-;MFCD18250432;SCHEMBL14234540;AKOS023362674;AB72982;CS-W020488;AS-48420;SY161555;EN300-176982;F30856;A902534;1-(t-Butyl)-1H-1,2,3-triazole-4-carboxylic acid;1-(tert-Butyl)-1H-1,2,3-triazole-4-carboxylicacid;Z1255367954	169.085127	0.67659	positive	enammol	pluskal_enammol_5003_D10_id
LGWVSOMBBQKEAS-UHFFFAOYSA-N	LGWVSOMBBQKEAS	O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1	O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1	3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylic acid	3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylic acid;1512090-12-8;2408959-00-0;AKOS019066677;EN300-196645;EN300-7541221;3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylicacid;(1s,3s)-3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylic acid	226.039672	1.96749	negative	enammol	pluskal_enammol_5003_D10_id
NIIJKDXDTQPYOQ-UHFFFAOYSA-N	NIIJKDXDTQPYOQ	CC(Cn1cnc2ccccc21)C(=O)O	CC(Cn1cnc2ccccc21)C(=O)O	58555-21-8	58555-21-8;3-(1H-benzimidazol-1-yl)-2-methylpropanoic acid;3-Benzoimidazol-1-yl-2-methyl-propionic acid;3-(1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid;3-(benzimidazol-1-yl)-2-methylpropanoic acid;MLS-0083401.0001;MLS000123472;Cambridge id 6704591;Oprea1_240063;Oprea1_539701;F2164-0002;SCHEMBL2446284;CHEMBL1518007;BDBM89499;cid_2911125;DTXSID90387771;HMS2483G16;MFCD02737575;STK392486;AKOS000269222;AKOS016040196;LS-09436;SMR000124036;3-(1-benzimidazolyl)-2-methylpropanoic acid;BB 0219116;EN300-41456;3-(benzimidazol-1-yl)-2-methyl-propanoic acid;3-(benzimidazol-1-yl)-2-methyl-propionic acid;SR-01000496170;SR-01000496170-1;3-(1H-Benzo[d]imidazol-1-yl)-2-methylpropanoic acid;Z420848232;3-benzoimidazol-1-yl-2-methyl-propionic acid, AldrichCPR;Tert-Butyl3-((methylamino)methyl)piperidine-1-carboxylate	204.089878	1.32858	both	enammol	pluskal_enammol_5003_D10_id
VSWNRKPYWTWWBV-UHFFFAOYSA-N	VSWNRKPYWTWWBV	Cn1nc(C(=O)O)ccc1=O	Cn1nc(C(=O)O)ccc1=O	100047-66-3	100047-66-3;1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid;1-Methyl-6-oxo-1,6-dihydro-pyridazine-3-carboxylic acid;1-methyl-6-oxopyridazine-3-carboxylic acid;MFCD03982044;3-Pyridazinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-;3-Pyridazinecarboxylicacid,1,6-dihydro-1-methyl-6-oxo-(6CI);SCHEMBL286957;VSWNRKPYWTWWBV-UHFFFAOYSA-N;BBL012020;STK729387;AKOS000261884;PB12782;BS-13374;SY065000;CS-0052433;FT-0747777;EN300-05798;P10282;A897654;J-504981;Z56911968;1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylicacid;F2124-0543;3-pyridazinecarboxylic acid,1,6-dihydro-1-methyl-6-oxo-;1-METHYL-6-OXO-1,6-DIHYDRO-3-PYRIDAZINECARBOXYLIC ACID;1-Methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid, AldrichCPR	154.037842	0.3236799999999998	negative	enammol	pluskal_enammol_5003_D11_id
HRZJHNXUTLDVKP-UHFFFAOYSA-N	HRZJHNXUTLDVKP	Cn1c(C(F)F)nc2c1ccc(C(=O)O)c2	Cn1c(C(F)F)nc2c1ccc(C(=O)O)c2	2-(difluoromethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid	2-(difluoromethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid;1339147-00-0;2-(difluoromethyl)-1-methylbenzimidazole-5-carboxylic acid;AKOS013204656;CS-0238455;EN300-195838;Z1171200890	226.055384	1.67126	positive	enammol	pluskal_enammol_5003_D11_id
UMKVNPOZWRHJPM-UHFFFAOYSA-N	UMKVNPOZWRHJPM	COc1cccc(C(N)C(=O)O)c1	COc1cccc(C(N)C(=O)O)c1	2-amino-2-(3-methoxyphenyl)acetic acid	2-amino-2-(3-methoxyphenyl)acetic acid;7314-43-4;amino(3-methoxyphenyl)acetic acid;Amino-(3-methoxy-phenyl)-acetic acid;AMINO-(3-METHOXY-PHENYL)-ACETICACID;NSC101475;2-(3-Methoxyphenyl)glycine;SCHEMBL6121064;DTXSID40295357;UMKVNPOZWRHJPM-UHFFFAOYSA-N;Amino-(3-Methoxyphenyl)acetic acid;BBL022158;MFCD02662407;STK041444;AKOS000194608;AKOS016045337;7L-312S;AB11969;AB32860;AB32862;NSC-101475;BB 0249636;EN300-70701;2-AMINO-2-(3-METHOXYPHENYL)ACETICACID;BENZENEACETIC ACID, A-AMINO-3-METHOXY-;N12236;A866136;F2167-0081;Z317024678;Amino(3-methoxyphenyl)acetic acid (H-DL-Phg(3-OMe)-OH)	181.073893	0.2624799999999999	missing	enammol	pluskal_enammol_5003_D11_id
FUCQOVYPBMMTMO-UHFFFAOYSA-N	FUCQOVYPBMMTMO	O=C(O)C1CCN1C1CCCC1	O=C(O)C1CCN1C1CCCC1	1-cyclopentylazetidine-2-carboxylic Acid	1-cyclopentylazetidine-2-carboxylic Acid;1042413-79-5;SCHEMBL992855;MFCD04038981;AKOS004115452;AKOS023843813;1-cyclopentylazetidine-2-carboxylicAcid;PS-5880;SB50790;EN300-246859;1-cyclopentyl-2-azetidinecarboxylic acid, AldrichCPR;Z1255450742	169.110279	1.0879	positive	enammol	pluskal_enammol_5003_D11_id
RUOOGZAGKZOJQK-UHFFFAOYSA-N	RUOOGZAGKZOJQK	O=C(O)C1COCC1c1ccccc1	O=C(O)C1COCC1c1ccccc1	4-Phenyloxolane-3-carboxylic acid	4-Phenyloxolane-3-carboxylic acid;1785593-60-3;4-Phenyloxolane-3-carboxylicacid;EN300-266313	192.078644	1.44649	missing	enammol	pluskal_enammol_5003_D11_id
SKEMDXFVYOXUAB-UHFFFAOYSA-N	SKEMDXFVYOXUAB	O=C(O)c1nn(-c2cc(F)ccc2)c2c1CCC2	O=C(O)c1nn(-c2cc(F)ccc2)c2c1CCC2	1-(3-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid	1-(3-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid;926240-78-0;1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid;AKOS000129807;EN300-256284;Z362757364;1-(3-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylicacid	246.080456	1.84416	positive	enammol	pluskal_enammol_5003_D11_id
AIOOJAWBQBWGRB-UHFFFAOYSA-N	AIOOJAWBQBWGRB	CCc1nc2ccccc2n1CC(=O)O	CCc1nc2ccccc2n1CC(=O)O	54980-96-0	"54980-96-0;(2-Ethyl-1H-benzimidazol-1-yl)acetic acid;2-(2-Ethyl-1H-benzo[d]imidazol-1-yl)acetic acid;2-(2-ethyl-1H-1,3-benzodiazol-1-yl)acetic acid;2-(2-ethylbenzimidazol-1-yl)acetic acid;2-Ethyl-1H-benzimidazole-1-acetic Acid;(2-Ethyl-benzoimidazol-1-yl)-acetic acid;1-CARBOXYMETHYL-2-ETHYLBENZIMIDAZOLE;Oprea1_013579;Oprea1_136798;SCHEMBL18955291;DTXSID40344132;AIOOJAWBQBWGRB-UHFFFAOYSA-N;AC6340;CCG-17755;MFCD01022060;STK364950;AKOS000275405;SY131250;BB 0259308;Acetic acid, 2-(2-ethyl-1-benzimidazolyl)-;EN300-10093;(2-Ethyl-1H-benzimidazol-1-yl)acetic acid #;1-carboxymethyl-2-ethylbenzimidazole, AldrichCPR;A870306;SR-01000452969;2-(2-ethyl-1H-1,3-benzimidazol-1-yl)acetic acid;SR-01000452969-1;Z56995137;F0911-3575;potassium 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)acetate;1015533-11-5;""potassium;2-(2-ethylbenzimidazol-1-yl)acetate"";AKOS016881380;EN300-17714"	204.089878	1.20017	both	enammol	pluskal_enammol_5003_D11_id
GASZMNCYHARHHI-UHFFFAOYSA-N	GASZMNCYHARHHI	CC(O)(C(=O)O)c1cccc2ccccc12	CC(O)(C(=O)O)c1cccc2ccccc12	2-hydroxy-2-(naphthalen-1-yl)propanoic acid	2-hydroxy-2-(naphthalen-1-yl)propanoic acid;6341-58-8;2-hydroxy-2-naphthalen-1-ylpropanoic acid;NSC-46723;(+/-)-2-Hydroxy-2-(1-naphthyl)propanoic acid;72E45H50XF;2-Hydroxy-2-(1-naphthyl)propanoic acid, (RS)-;2-Hydroxy-2-(1-naphthyl)propanoic acid, (+/-)-;UNII-72E45H50XF;alphaMnp hydroxy acid [MI];NSC46723;SCHEMBL668729;1-Naphthaleneacetic acid, alpha-hydroxy-alpha-methyl-;DTXSID50286635;.ALPHA.MNP HYDROXY ACID [MI];AKOS008146646;2-hydroxy-2-(naphthalen-1-yl)propanoicacid;CS-0261878;EN300-80361;Q27266064;Z788000492;1-NAPHTHALENEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-METHYL-	216.078644	1.6487699999999998	negative	enammol	pluskal_enammol_5003_D11_id
BFDFXYGXUTXWQN-UHFFFAOYSA-N	BFDFXYGXUTXWQN	O=C(O)c1cccc(C2CCOC2)c1	O=C(O)c1cccc(C2CCOC2)c1	3-(oxolan-3-yl)benzoic acid	3-(oxolan-3-yl)benzoic acid;1423034-98-3;3-(oxolan-3-yl)benzoicacid;SCHEMBL23715071;DTXSID101279590;3-(tetrahydrofuran-3-yl)benzoic acid;AKOS023573400;AT29757;Benzoic acid, 3-(tetrahydro-3-furanyl)-;CS-0224535;EN300-119859;F2167-2606;Z1525015910	192.078644	1.77928	missing	enammol	pluskal_enammol_5003_D12_id
BSCMOTNOTCLFAK-UHFFFAOYSA-N	BSCMOTNOTCLFAK	Cc1nnc2CCC(C(=O)O)Cn12	Cc1nnc2CCC(C(=O)O)Cn12	1221725-50-3	1221725-50-3;3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;AKOS023166348;CS-0250357;EN300-50561;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylicacid	181.085127	0.1240999999999998	both	enammol	pluskal_enammol_5003_D12_id
OTMOXUQANGOJJM-UHFFFAOYSA-N	OTMOXUQANGOJJM	Cc1nc2cc(F)c(F)cc2n1CC(=O)O	Cc1nc2cc(F)c(F)cc2n1CC(=O)O	2-(5,6-difluoro-2-methyl-1H-1,3-benzodiazol-1-yl)acetic acid	2-(5,6-difluoro-2-methyl-1H-1,3-benzodiazol-1-yl)acetic acid;1267297-25-5;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)acetic acid;AKOS012100804;CS-0238100;EN300-189953;Z1020818712	226.055384	1.22439	both	enammol	pluskal_enammol_5003_D12_id
GEHOAZWKIZPUKF-UHFFFAOYSA-N	GEHOAZWKIZPUKF	O=C(O)c1c(C2CC2)nns1	O=C(O)c1c(C2CC2)nns1	4-Cyclopropyl-[1,2,3]thiadiazole-5-carboxylic acid	4-Cyclopropyl-[1,2,3]thiadiazole-5-carboxylic acid;183303-71-1;4-cyclopropyl-1,2,3-thiadiazole-5-carboxylic acid;4-cyclopropylthiadiazole-5-carboxylic acid;4-Cyclopropyl-[1,2,3]thiadiazole-5-carboxylicacid;SCHEMBL2860777;GEHOAZWKIZPUKF-UHFFFAOYSA-N;MFCD07377304;STK347038;AKOS006284362;AS-5272;CS-0448701;EN300-217214;F8883-8542;Z1198173174	170.014998	1.0042799999999998	negative	enammol	pluskal_enammol_5003_D12_id
ZAECUUMNEFZBLG-UHFFFAOYSA-N	ZAECUUMNEFZBLG	Cc1ccccc1-n1ncc(C(=O)O)c1C	Cc1ccccc1-n1ncc(C(=O)O)c1C	423768-56-3	423768-56-3;5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid;5-methyl-1-(2-methylphenyl)pyrazole-4-carboxylic acid;5-Methyl-1-o-tolyl-1H-pyrazole-4-carboxylic acid;5-Methyl-1-(o-tolyl)-1H-pyrazole-4-carboxylic acid;Maybridge3_004323;HMS1443E11;SCHEMBL4771864;DTXSID40381547;MFCD03407350;AKOS000152134;CCG-251640;IDI1_015710;CS-0204612;FT-0620582;EN300-35624;Z285165516;1H-Pyrazole-4-carboxylicacid,5-methyl-1-(2-methylphenyl)-;5-METHYL-1-(2-METHYLPHENYL)-1H-PYRAZOLE-4-CARBOXYLICACID	216.089878	1.8332	positive	enammol	pluskal_enammol_5003_D12_id
DRNRLINOMGTASW-UHFFFAOYSA-N	DRNRLINOMGTASW	O=C(O)c1ccc(NC2=NCCC2)cc1	O=C(O)c1ccc(NC2=NCCC2)cc1	4-[(3,4-dihydro-2H-pyrrol-5-yl)amino]benzoic acid	4-[(3,4-dihydro-2H-pyrrol-5-yl)amino]benzoic acid;1280572-62-4;4-(3,4-dihydro-2H-pyrrol-5-ylamino)benzoic acid;CHEMBL4896467;AKOS023092494;EN300-303816;4-[(3,4-dihydro-2H-pyrrol-5-yl)amino]benzoicacid;Z1509563643	204.089878	1.55368	positive	enammol	pluskal_enammol_5003_D12_id
FJPKVQQEPGUFCG-UHFFFAOYSA-N	FJPKVQQEPGUFCG	O=C(O)c1nn(-c2ccccc2F)c2c1CCC2	O=C(O)c1nn(-c2ccccc2F)c2c1CCC2	1-(2-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid	1-(2-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid;926261-73-6;1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid;1-(2-fluorophenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid;AKOS000129904;CS-0247487;EN300-36688;Z330922560;1-(2-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylicacid	246.080456	1.84416	positive	enammol	pluskal_enammol_5003_D12_id
ONYSYALUMOGBKJ-UHFFFAOYSA-N	ONYSYALUMOGBKJ	Cn1cnc(C(=O)O)cc1=O	Cn1cnc(C(=O)O)cc1=O	1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid	1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid;1989671-51-3;1-methyl-6-oxopyrimidine-4-carboxylic acid;SCHEMBL16742992;AKOS033945469;AT27043;EN300-299248;1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylicacid;Z2509702267	154.037842	0.3236799999999998	positive	enammol	pluskal_enammol_5003_D12_id
VFLMYSWXEOLIOB-UHFFFAOYSA-N	VFLMYSWXEOLIOB	CCc1c(C(=O)O)cnn1-c1ccccc1	CCc1c(C(=O)O)cnn1-c1ccccc1	5-ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid	5-ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid;116344-16-2;1H-Pyrazole-4-carboxylic acid, 5-ethyl-1-phenyl-;5-ethyl-1-phenylpyrazole-4-carboxylic acid;SCHEMBL1905624;DTXSID30429063;VFLMYSWXEOLIOB-UHFFFAOYSA-N;AKOS009175153;CS-0245867;EN300-31265;5-ethyl-1-phenyl-1H-pyrazole-4-carboxylicacid;Z320118386;5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid, AldrichCPR	216.089878	1.83347	positive	enammol	pluskal_enammol_5003_D13_id
SZGVDJHDIPSUSA-UHFFFAOYSA-N	SZGVDJHDIPSUSA	CC(C)(C(=O)O)n1cccn1	CC(C)(C(=O)O)n1cccn1	2-methyl-2-(1H-pyrazol-1-yl)propanoic acid	2-methyl-2-(1H-pyrazol-1-yl)propanoic acid;851975-10-5;2-methyl-2-pyrazol-1-ylpropanoic acid;MFCD03844849;SCHEMBL3095800;SZGVDJHDIPSUSA-UHFFFAOYSA-N;DTXSID501296540;BJB97510;AKOS005069306;2-Methyl-2-(1-pyrazolyl)propanoic Acid;SY180062;2-methyl-2-(1H-pyrazol-1-yl)propanoicacid;CS-0173627;EN300-66197;alpha,alpha-Dimethyl-1H-pyrazole-1-acetic acid;10W-0717;Z803460280	154.074228	0.7028000000000001	both	enammol	pluskal_enammol_5003_D13_id
IBUSLNJQKLZPNR-UHFFFAOYSA-N	IBUSLNJQKLZPNR	O=C(O)c1csc(-c2ccccc2)n1	O=C(O)c1csc(-c2ccccc2)n1	2-Phenylthiazole-4-carboxylic Acid	2-Phenylthiazole-4-carboxylic Acid;2-phenyl-1,3-thiazole-4-carboxylic acid;7113-10-2;2-Phenyl-4-carboxythiazole;MLS000773831;2-Phenyl-thiazole-4-carboxylic acid;MFCD00141954;SMR000364704;4-Thiazolecarboxylic acid, 2-phenyl-;SDCCGMLS-0066001.P001;4-carboxy-2-phenylthiazole;Oprea1_695170;SCHEMBL352152;cid_138928;CHEMBL1406848;BDBM63710;DTXSID60221330;2-Phenylthiazole-4-carboxylicAcid;IBUSLNJQKLZPNR-UHFFFAOYSA-N;HMS1732M09;HMS2748I03;BCP27264;STL352653;VT1249;AKOS001121372;AB03809;CS-W003986;phenyl-1,3-thiazole-4-carboxylic acid;NCGC00246130-01;12F-317S;2-phenyl-1.3-thiazole-4-carboxylic acid;AC-28029;BP-10667;SY004244;2-PHENYL-4-THIAZOLECARBOXYLIC ACID;AM20041062;FT-0660542;EN300-13654;A19576;J-510274;2-phenyl-1,3-thiazole-4-carboxylic acid, AldrichCPR;Z56756826;F2147-0618	205.019749	2.07357	positive	enammol	pluskal_enammol_5003_D13_id
OASMYKUXMJUVAF-UHFFFAOYSA-N	OASMYKUXMJUVAF	Cc1cc2c(cc1)snc2C(=O)O	Cc1cc2c(cc1)snc2C(=O)O	5-methyl-1,2-benzothiazole-3-carboxylic acid	5-methyl-1,2-benzothiazole-3-carboxylic acid;50789-12-3;SCHEMBL17859466;AKOS006335941;CCG-139730;5-methyl-1,2-benzothiazole-3-carboxylicacid;EN300-171942;5-methyl-1,2-benzisothiazole-3-carboxylic acid;Z1201628920	193.019749	1.76508	missing	enammol	pluskal_enammol_5003_D13_id
XRORRKQSIDGTSK-UHFFFAOYSA-N	XRORRKQSIDGTSK	CCN1N=C(C(=O)O)CCC1=O	CCN1N=C(C(=O)O)CCC1=O	171672-94-9	171672-94-9;1-ethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;1-ETHYL-6-OXO-4,5-DIHYDROPYRIDAZINE-3-CARBOXYLIC ACID;1-Ethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylicacid;3-Pyridazinecarboxylicacid,1-ethyl-1,4,5,6-tetrahydro-6-oxo-(9CI);AKOS008987970;EN300-72146;Z86098911	170.069142	0.0692999999999998	missing	enammol	pluskal_enammol_5003_D13_id
YVGKYKHSFHRXNV-UHFFFAOYSA-N	YVGKYKHSFHRXNV	CC(C)Cn1nc(C(=O)O)c2ccccc2c1=O	CC(C)Cn1nc(C(=O)O)c2ccccc2c1=O	733762-44-2	733762-44-2;3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid;3-Isobutyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid;3-(2-methylpropyl)-4-oxophthalazine-1-carboxylic acid;3-Isobutyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid;AKOS000116529;AT35115;CS-0220181;EN300-05977;3-Isobutyl-4-oxo-3,4-dihydrophthalazine-1-carboxylicacid	246.100442	2.16746	negative	enammol	pluskal_enammol_5003_D13_id
NYDJXTARNCUGMT-UHFFFAOYSA-N	NYDJXTARNCUGMT	Cn1nc(C2CC2)nc1CC(=O)O	Cn1nc(C2CC2)nc1CC(=O)O	2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid	2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid;1343789-51-4;2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid;MFCD16859019;AKOS012013245;EN300-260418;Z997608530;2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)aceticacid;2-(3-Cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl) acetic acid	181.085127	0.2101799999999997	positive	enammol	pluskal_enammol_5003_D13_id
HDDGBMZEJUGXHM-UHFFFAOYSA-N	HDDGBMZEJUGXHM	O=C(O)C1CCN(C(=O)N2CCCC2)CC1	O=C(O)C1CCN(C(=O)N2CCCC2)CC1	1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid	1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid;1018504-67-0;1-(pyrrolidin-1-ylcarbonyl)piperidine-4-carboxylic acid;SCHEMBL20980883;AKOS009291234;CS-0248403;EN300-39762;AB01000931-01;1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylicacid;Z381041144	226.131742	0.9988	positive	enammol	pluskal_enammol_5003_D13_id
SWNONMWOFAXQHM-UHFFFAOYSA-N	SWNONMWOFAXQHM	CC(C)c1c(C(=O)O)cn[nH]1	CC(C)c1c(C(=O)O)cn[nH]1	3-Isopropylpyrazole-4-carboxylic acid	3-Isopropylpyrazole-4-carboxylic acid;870704-28-2;5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;5-isopropyl-1H-pyrazole-4-carboxylic acid;5-propan-2-yl-1H-pyrazole-4-carboxylic acid;3-isopropyl-1H-pyrazole-4-carboxylic acid;3-ISOPROPYLPYRAZOLE-4-CARBOXYLICACID;SCHEMBL6231360;SCHEMBL13005845;DTXSID40363626;AKOS009185854;AKOS025394882;3-isopropyl-1H-pyrazole-4-carboxylicacid;3-Isopropylpyrazole-4-carboxylic acid, 97%;BB 0241792;CS-0247726;EN300-37272;F8880-4840;Z335447558	154.074228	1.12188	positive	enammol	pluskal_enammol_5003_D14_id
BIIMZWZUYMBFEV-UHFFFAOYSA-N	BIIMZWZUYMBFEV	O=C(O)c1c(-c2ccccc2)scn1	O=C(O)c1c(-c2ccccc2)scn1	13743-14-1	13743-14-1;5-phenyl-1,3-thiazole-4-carboxylic Acid;5-Phenylthiazole-4-carboxylic acid;5-Phenyl-thiazole-4-carboxylic acid;5-phenyl-4-Thiazolecarboxylic acid;4-Thiazolecarboxylic acid, 5-phenyl-;MLS000778486;5-phenylthiazole-4-carboxylic;SCHEMBL269667;CHEMBL1549868;DTXSID20359143;BIIMZWZUYMBFEV-UHFFFAOYSA-N;HMS2752D19;STL353529;AKOS005211506;SB33189;SMR000415280;TS-02931;FT-0727469;EN300-156283;Z1245785123	205.019749	2.07357	positive	enammol	pluskal_enammol_5003_D14_id
QLNKTQSTCJIKOC-UHFFFAOYSA-N	QLNKTQSTCJIKOC	O=C(O)C1Cc2c(ccc(F)c2)O1	O=C(O)C1Cc2c(ccc(F)c2)O1	89197-63-7	89197-63-7;5-Fluoro-2,3-dihydrobenzofuran-2-carboxylic acid;5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid;2-Benzofurancarboxylic acid, 5-fluoro-2,3-dihydro-;5-fluoro-2,3-dihydro-benzofuran-2-carboxylic acid;SCHEMBL8888891;QLNKTQSTCJIKOC-UHFFFAOYSA-N;AKOS005218338;CS-0262650;EN300-83337;D86147;5-Fluoro-2,3-dihydrobenzofuran-2-carboxylicacid;F8881-7002;Z359510104	182.037922	0.69668	negative	enammol	pluskal_enammol_5003_D14_id
YRMIFWXRFQVKGA-UHFFFAOYSA-N	YRMIFWXRFQVKGA	Cc1c(C(=O)O)cnn1CCO	Cc1c(C(=O)O)cnn1CCO	1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylic acid	1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylic acid;288251-52-5;1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid;SCHEMBL6052434;YRMIFWXRFQVKGA-UHFFFAOYSA-N;AKOS000133594;CS-0450527;EN300-40225;Z234969369;1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylicacid	170.069142	-0.2274	positive	enammol	pluskal_enammol_5003_D14_id
CSMCSYUVHXHTPJ-UHFFFAOYSA-N	CSMCSYUVHXHTPJ	O=C(O)C1CCCN(C(=O)N2CCCC2)C1	O=C(O)C1CCCN(C(=O)N2CCCC2)C1	1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid	1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid;1017668-81-3;1-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxylic acid;AKOS009290501;EN300-39218;AB01007431-01;1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylicacid;Z381041146	226.131742	0.9988	both	enammol	pluskal_enammol_5003_D14_id
JFACUNXDFKLILL-UHFFFAOYSA-N	JFACUNXDFKLILL	O=C(O)c1cc(NC(=O)c2cccs2)ccc1	O=C(O)c1cc(NC(=O)c2cccs2)ccc1	24341-72-8	24341-72-8;3-[(thien-2-ylcarbonyl)amino]benzoic acid;3-(thiophene-2-amido)benzoic acid;3-(Thiophene-2-carboxamido)benzoic acid;3-(thiophene-2-carbonylamino)benzoic acid;3-[(2-thienylcarbonyl)amino]benzoic acid;BAS 06637290;Oprea1_700313;SCHEMBL11077480;DTXSID20352694;STK224144;AKOS000105273;3-(Thiophene-2-carboxamido)benzoicacid;3-[(Thiophene-2-carbonyl)amino]benzoic acid;CS-0233036;3-[(thiophen-2-ylcarbonyl)amino]benzoic acid;EN300-13022;F79818;3-[(THIEN-2-YLCARBONYL)AMINO]BENZOICACID;J-511447;Z85877548	247.030314	2.20857	both	enammol	pluskal_enammol_5003_D14_id
JQCIZZBJPBAXOQ-UHFFFAOYSA-N	JQCIZZBJPBAXOQ	CC(C(=O)O)n1ccnc1-c1ccccc1	CC(C(=O)O)n1ccnc1-c1ccccc1	2-(2-phenyl-1H-imidazol-1-yl)propanoic acid	2-(2-phenyl-1H-imidazol-1-yl)propanoic acid;1248743-01-2;2-(2-phenylimidazol-1-yl)propanoic acid;AKOS010301313;2-(2-phenyl-1H-imidazol-1-yl)propanoicacid;CS-0222676;EN300-112196;Z756085526	216.089878	1.81568	both	enammol	pluskal_enammol_5003_D14_id
HWLOCGLMEHUBAQ-UHFFFAOYSA-N	HWLOCGLMEHUBAQ	O=C(O)Cc1nsc2ccccc12	O=C(O)Cc1nsc2ccccc12	1,2-Benzisothiazole-3-acetic acid	1,2-Benzisothiazole-3-acetic acid;29266-68-0;2-(1,2-benzothiazol-3-yl)acetic acid;2-(Benzo[d]isothiazol-3-yl)acetic acid;1,2-Benzisothiazol-3-yl-acetic acid;3-Benzisothiazoleacetic Acid;SCHEMBL6985067;DTXSID50183519;MFCD20638299;AKOS022644345;2-(Benzo[d]isothiazol-3-yl)aceticacid;2-(1,2-benzothiazol-3-yl)ethanoic acid;SY205585;EN300-257782;F75321;A820190;Z1262511380	193.019749	1.44027	positive	enammol	pluskal_enammol_5003_D14_id
PPJWEVHXEQVWNP-UHFFFAOYSA-N	PPJWEVHXEQVWNP	COCc1nn(C)cc1C(=O)O	COCc1nn(C)cc1C(=O)O	3-(methoxymethyl)-1-methyl-1H-pyrazole-4-carboxylic acid	3-(methoxymethyl)-1-methyl-1H-pyrazole-4-carboxylic acid;113100-54-2;3-(METHOXYMETHYL)-1-METHYLPYRAZOLE-4-CARBOXYLIC ACID;SCHEMBL17786799;STL587303;AKOS032958602;EN300-244148;3-(methoxymethyl)-1-methyl-1H-pyrazole-4-carboxylicacid;Z1504688330	170.069142	0.15528	positive	enammol	pluskal_enammol_5003_D15_id
XGGAZRNXSISDNN-UHFFFAOYSA-N	XGGAZRNXSISDNN	O=C(O)C1CCCc2c1ccs2	O=C(O)C1CCCc2c1ccs2	4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid	4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid;339056-48-3;SCHEMBL2791970;AKOS012136775;CS-0222947;EN300-113329;4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylicacid;Z1021396634	182.040151	2.14318	missing	enammol	pluskal_enammol_5003_D15_id
FZYQYTJVKWEWQJ-UHFFFAOYSA-N	FZYQYTJVKWEWQJ	Cc1c(C(=O)O)cc(C(F)(F)F)[nH]1	Cc1c(C(=O)O)cc(C(F)(F)F)[nH]1	2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic Acid	2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic Acid;191548-90-0;CHEMBL4644620;2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid;BDBM50543231;AKOS024067594;EN300-38888;2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylicAcid;PQH	193.035063	1.87599	missing	enammol	pluskal_enammol_5003_D15_id
QSLMZZIXTMLEFO-UHFFFAOYSA-N	QSLMZZIXTMLEFO	O=C(O)c1nc(N2CCCC2)ncc1Cl	O=C(O)c1nc(N2CCCC2)ncc1Cl	5-chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid	5-chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid;327064-06-2;5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;SMR000152656;Oprea1_235099;MLS000565425;CHEMBL1311400;HMS2442F09;CNA06406;AKOS008965770;AT18445;CS-0215690;EN300-27663;Z56779712;5-chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylicacid;F3351-0491;5-CHLORO-2-(1-PYRROLIDINYL)-4-PYRIMIDINECARBOXYLIC ACID	227.046154	0.99308	both	enammol	pluskal_enammol_5003_D15_id
ZTSFRVGFCBTSDZ-UHFFFAOYSA-N	ZTSFRVGFCBTSDZ	Cn1cc(CCC(=O)O)cn1	Cn1cc(CCC(=O)O)cn1	3-(1-methyl-1H-pyrazol-4-yl)propanoic acid	3-(1-methyl-1H-pyrazol-4-yl)propanoic acid;796845-56-2;3-(1-methylpyrazol-4-yl)propanoic Acid;3-(1-METHYL-1 H-PYRAZOL-4-YL)-PROPIONIC ACID;1H-Pyrazole-4-propanoic acid, 1-methyl-;3-(1-Methyl-1H-pyrazol-4-yl)-propionic acid;SCHEMBL4414182;DTXSID80426901;MFCD04969921;STK312881;AKOS000262762;AM804362;AS-65475;3-(1-methyl-1H-pyrazol-4-yl)propanoicacid;FT-0760017;3-(1-Methyl-1H-pyrazol-4-yl)-propionicacid;EN300-51411;F2169-0848;Z335291662	154.074228	0.3825899999999999	positive	enammol	pluskal_enammol_5003_D15_id
PBGWCCZEAHKYKB-UHFFFAOYSA-N	PBGWCCZEAHKYKB	Cc1cc(Cn2cc(C(=O)O)cn2)ccc1	Cc1cc(Cn2cc(C(=O)O)cn2)ccc1	1-(3-methylbenzyl)-1H-pyrazole-4-carboxylic acid	1-(3-methylbenzyl)-1H-pyrazole-4-carboxylic acid;1006494-81-0;MFCD06805380;1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid;1-[(3-methylphenyl)methyl]-1H-pyrazole-4-carboxylic acid;1-(3-Methyl-benzyl)-1H-pyrazole-4-carboxylic acid;SCHEMBL15154988;BBL040305;STK350147;AKOS000309072;CS-0264363;EN300-92655;1-(3-methylbenzyl)-1H-pyrazole-4-carboxylicacid	216.089878	1.77389	positive	enammol	pluskal_enammol_5003_D15_id
MFWXTLPJAFKOSC-UHFFFAOYSA-N	MFWXTLPJAFKOSC	O=C(O)c1ccc(NC(=O)c2cccs2)cc1	O=C(O)c1ccc(NC(=O)c2cccs2)cc1	25700-63-4	25700-63-4;4-[(2-thienylcarbonyl)amino]benzoic acid;4-[(Thiophene-2-carbonyl)-amino]-benzoic acid;4-(thiophene-2-amido)benzoic acid;4-[(thien-2-ylcarbonyl)amino]benzoic acid;4-(thiophene-2-carbonylamino)benzoic acid;4-[(thiophen-2-ylcarbonyl)amino]benzoic acid;Oprea1_368549;Oprea1_719689;MLS000053070;CHEMBL1575943;SCHEMBL11729204;CHEBI:123350;HMS2429L17;BBL002103;MFCD00587595;STK864748;AKOS000105292;4-(Thiophene-2-carboxamido)benzoicacid;SDCCGMLS-0008132.P002;4-(Thiophene-2-carboxamido)benzoic acid;SMR000069338;VS-01019;CS-0308717;EN300-12883;4-[[oxo(thiophen-2-yl)methyl]amino]benzoic acid;SR-01000492948;SR-01000492948-1;Q27213059;Z85880384	247.030314	2.20857	both	enammol	pluskal_enammol_5003_D15_id
VQKSLZHHOKQLSA-UHFFFAOYSA-N	VQKSLZHHOKQLSA	O=C(O)c1ccc(-c2ccco2)[nH]c1=O	O=C(O)c1ccc(-c2ccco2)[nH]c1=O	56304-44-0	56304-44-0;6-(furan-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid;6-(2-furyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid;6-(furan-2-yl)-2-oxo-1H-pyridine-3-carboxylic acid;SCHEMBL11835107;DTXSID501197613;BBL032503;MFCD14705688;STL146680;STL519938;AKOS004896980;AKOS037492637;VS-11307;CS-0252031;EN300-57305;6-(furan-2-yl)-2-hydroxypyridine-3-carboxylic acid;F2130-0161;Z839026640;6-(2-Furanyl)-1,2-dihydro-2-oxo-3-pyridinecarboxylic acid;6-(furan-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxylicacid	205.037508	1.79826	both	enammol	pluskal_enammol_5003_D15_id
HWRMEDYGDFDNTA-UHFFFAOYSA-N	HWRMEDYGDFDNTA	Cc1nn(CC(=O)O)cc1-c1ccccc1	Cc1nn(CC(=O)O)cc1-c1ccccc1	2-(3-methyl-4-phenyl-1H-pyrazol-1-yl)acetic acid	2-(3-methyl-4-phenyl-1H-pyrazol-1-yl)acetic acid;1706-34-9;2-(3-methyl-4-phenylpyrazol-1-yl)acetic acid;BAA70634;AKOS023898044;EN300-182423;2-(3-methyl-4-phenyl-1H-pyrazol-1-yl)aceticacid;Z1508941536	216.089878	1.50839	both	enammol	pluskal_enammol_5003_D16_id
BCPCUUMDQYCQNN-UHFFFAOYSA-N	BCPCUUMDQYCQNN	Cc1nn(CCO)cc1C(=O)O	Cc1nn(CCO)cc1C(=O)O	1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carboxylic acid	1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carboxylic acid;1172918-85-2;1-(2-hydroxyethyl)-3-methylpyrazole-4-carboxylic acid;AKOS009354594;CS-0248244;EN300-39476;Z385446568;1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carboxylicacid	170.069142	-0.2274000000000003	positive	enammol	pluskal_enammol_5003_D16_id
WJUJJESNLJSMRL-UHFFFAOYSA-N	WJUJJESNLJSMRL	CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1	CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1	4-(2,2-dimethylpropanamido)cyclohexane-1-carboxylic acid	4-(2,2-dimethylpropanamido)cyclohexane-1-carboxylic acid;1184664-82-1;4-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid;SCHEMBL16886273;SCHEMBL16886275;SCHEMBL16886889;AKOS010026709;CS-0237870;EN300-187730;Z565901898	227.152144	1.7920999999999998	both	enammol	pluskal_enammol_5003_D16_id
KGCGCXUZKZKOII-UHFFFAOYSA-N	KGCGCXUZKZKOII	O=C(O)C1CN(S(=O)(=O)C2CC2)C1	O=C(O)C1CN(S(=O)(=O)C2CC2)C1	1-(cyclopropylsulfonyl)azetidine-3-carboxylic acid	1-(cyclopropylsulfonyl)azetidine-3-carboxylic acid;1219827-77-6;1-(cyclopropanesulfonyl)azetidine-3-carboxylic acid;1-cyclopropylsulfonylazetidine-3-carboxylic acid;AKOS013877286;AB93437;EN300-224589;1-(cyclopropylsulfonyl)azetidine-3-carboxylicacid;F2158-1528;Z1235981707	205.040879	-0.5049999999999999	missing	enammol	pluskal_enammol_5003_D16_id
LLMHIHGJTUQQRA-UHFFFAOYSA-N	LLMHIHGJTUQQRA	CC(CC(=O)O)n1cccn1	CC(CC(=O)O)n1cccn1	3-(1H-Pyrazol-1-yl)butanoic acid	3-(1H-Pyrazol-1-yl)butanoic acid;890092-84-9;3-Pyrazol-1-yl-butyric acid;3-pyrazol-1-ylbutanoic acid;3-Pyrazol-1-yl-butyricacid;SCHEMBL17868459;DTXSID00390170;LLMHIHGJTUQQRA-UHFFFAOYSA-N;3-(1H-Pyrazol-1-yl)butanoicacid;MFCD06589818;STL587136;AKOS000270485;AKOS016039971;SDCCGMLS-0065690.P001;LS-09431;CS-0058340;FT-0768613;3-(1H-Pyrazol-1-yl)butanoic acid, AldrichCPR;EN300-237849;F1986-0002;Z431537238	154.074228	0.9187999999999998	positive	enammol	pluskal_enammol_5003_D16_id
UEGUKMUUDSGPDJ-UHFFFAOYSA-N	UEGUKMUUDSGPDJ	CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1	CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1	3-acetamido-5-(trifluoromethyl)benzoic acid	3-acetamido-5-(trifluoromethyl)benzoic acid;500590-51-2;NSC146029;SCHEMBL3529269;AKOS010484907;NSC-146029;3-acetamido-5-(trifluoromethyl)benzoicacid;3-acetylamino-5-(trifluoromethyl)-benzoic acid;EN300-108251;F73787;Z797633690	247.045628	1.87197	negative	enammol	pluskal_enammol_5003_D16_id
GSAXUQYIQDBQMC-UHFFFAOYSA-N	GSAXUQYIQDBQMC	CCS(=O)(=O)N1CC(C(=O)O)C1	CCS(=O)(=O)N1CC(C(=O)O)C1	1219828-33-7	1219828-33-7;1-(Ethanesulfonyl)azetidine-3-carboxylic acid;1-(Ethylsulfonyl)azetidine-3-carboxylic acid;1-ethylsulfonylazetidine-3-carboxylic acid;DTXSID20677753;MFCD16653315;AKOS006333006;SB50802;BS-21235;1-(Ethylsulfonyl)azetidine-3-carboxylicacid;CS-0442697;3-Azetidinecarboxylic acid, 1-(ethylsulfonyl)-;EN300-262773;A891265;F2158-1527	193.040879	-0.6475000000000002	negative	enammol	pluskal_enammol_5003_D16_id
RHIRDMLVZNVVAP-UHFFFAOYSA-N	RHIRDMLVZNVVAP	Cc1nn(C)c(=O)c(C(=O)O)c1C	Cc1nn(C)c(=O)c(C(=O)O)c1C	2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid	2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid;106838-00-0;2,5,6-trimethyl-3-oxopyridazine-4-carboxylic acid;AKOS022225609;EN300-28894;Z235362709;2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylicacid	182.069142	0.8311	positive	enammol	pluskal_enammol_5003_D16_id
ICMKIQQGWGHTGR-UHFFFAOYSA-N	ICMKIQQGWGHTGR	O=C(O)CNC(=O)c1ccccc1C(F)(F)F	O=C(O)CNC(=O)c1ccccc1C(F)(F)F	2-{[2-(trifluoromethyl)phenyl]formamido}acetic acid	2-{[2-(trifluoromethyl)phenyl]formamido}acetic acid;630117-94-1;2-[[2-(trifluoromethyl)benzoyl]amino]acetic acid;2-([2-(Trifluoromethyl)phenyl]formamido)acetic acid;SCHEMBL4007613;ICMKIQQGWGHTGR-UHFFFAOYSA-N;AKOS000134197;2-(trifluoromethyl)benzamidoacetic acid;2-[2-(trifluoromethyl)benzoylamino]acetic acid;EN300-105289;2-{[2-(trifluoromethyl)phenyl]formamido}aceticacid;Q-101057;Z85886702	247.045628	1.4103799999999995	both	enammol	pluskal_enammol_5003_D17_id
LXNGKWBJIIXNBD-UHFFFAOYSA-N	LXNGKWBJIIXNBD	Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1	Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1	4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid	4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid;81282-82-8;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid;MFCD03011525;Enamine_004968;MLS000553500;SCHEMBL600209;CHEMBL1880889;DTXSID40351200;LXNGKWBJIIXNBD-UHFFFAOYSA-N;HMS1408B18;HMS2581E06;STK286983;AKOS000100786;PS-3634;IDI1_007555;SMR000172042;BB 0217093;FT-0678468;4-(3.5-Dimethyl-pyrazol-1-yl)-benzoic acid;EN300-00248;4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoicacid;4-(3,5-Dimethyl-IH-pyrazol-I-yl)benzoic acid;AG-613/31676024;SR-01000368581;A1-01428;SR-01000368581-1;Z50147716;F1930-0020;4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid, AldrichCPR	216.089878	1.8332	positive	enammol	pluskal_enammol_5003_D17_id
DYVWOGCIQANCRE-UHFFFAOYSA-N	DYVWOGCIQANCRE	Cn1cc(C(=O)O)c2c1ccc(F)c2	Cn1cc(C(=O)O)c2c1ccc(F)c2	5-fluoro-1-methyl-1H-indole-3-carboxylic acid	5-fluoro-1-methyl-1H-indole-3-carboxylic acid;310886-98-7;1H-Indole-3-carboxylic acid, 5-fluoro-1-methyl-;5-fluoro-1-methylindole-3-carboxylic acid;SCHEMBL2433258;DYVWOGCIQANCRE-UHFFFAOYSA-N;AKOS022533687;5-fluoro-1-methyl-1H-indole-3-carboxylicacid;EN300-195216;Z1255388971	193.053907	1.53247	missing	enammol	pluskal_enammol_5003_D17_id
KPNZFNKTKZNKKS-UHFFFAOYSA-N	KPNZFNKTKZNKKS	Cc1cc(C(=O)O)c2ccc(F)cc2n1	Cc1cc(C(=O)O)c2ccc(F)cc2n1	7-fluoro-2-methylquinoline-4-carboxylic acid	7-fluoro-2-methylquinoline-4-carboxylic acid;915923-73-8;CHEMBL4173189;SCHEMBL21940136;DTXSID80585527;MFCD08059751;AKOS000141940;SB68671;BS-36547;7-fluoro-2-methylquinoline-4-carboxylicacid;CS-0247078;FT-0764789;7-Fluoro-2-methyl-4-quinolinecarboxylic acid;EN300-35621;7-fluoro-2-methyl-quinoline-4-carboxylic acid;7-Fluoro-2-methylquinoline-4-carboxylic acid, AldrichCPR	205.053907	1.84268	both	enammol	pluskal_enammol_5003_D17_id
ZNGQTWWSSQMYIO-UHFFFAOYSA-N	ZNGQTWWSSQMYIO	CC(Cc1cc(F)ccc1)C(=O)O	CC(Cc1cc(F)ccc1)C(=O)O	3-(3-fluorophenyl)-2-methylpropanoic acid	3-(3-fluorophenyl)-2-methylpropanoic acid;41201-57-4;3-(3-Fluoro-phenyl)-2-methyl-propionic acid;SCHEMBL11806475;ZNGQTWWSSQMYIO-UHFFFAOYSA-N;AKOS000345374;AKOS016050917;alpha-methyl-3-fluorohydrocinnamic acid;3-(3-fluorophenyl)-2-methylpropanoicacid;3-(3-Fluorophenyl)-2-methylpropionic acid;CS-0452244;EN300-56537;A1-08494;Z513660066	182.074308	2.03419	missing	enammol	pluskal_enammol_5003_D17_id
CBZGESBWHSGWLK-UHFFFAOYSA-N	CBZGESBWHSGWLK	Cc1ccnn1C(C)C(=O)O	Cc1ccnn1C(C)C(=O)O	2-(5-methyl-1H-pyrazol-1-yl)propanoic acid	2-(5-methyl-1H-pyrazol-1-yl)propanoic acid;957415-96-2;2-(5-methylpyrazol-1-yl)propanoic acid;MFCD03419635;2-(5-Methyl-pyrazol-1-yl)-propionic acid;MLS000716841;CHEMBL1573888;HMS1700D18;HMS2650G23;BBL038676;STK312400;AKOS000301633;AKOS016345006;LS-03934;SMR000278358;2-(5-methyl-1H-pyrazol-1-yl)propanoicacid;CS-0262721;EN300-83575;2-(5-methyl-pyrazol-1-yl)-propionic acid, AldrichCPR;Z1198162440	154.074228	0.78241	positive	enammol	pluskal_enammol_5003_D17_id
PXOIONIUIBRNGH-UHFFFAOYSA-N	PXOIONIUIBRNGH	O=C(O)Cn1cc(Cl)c(C(F)(F)F)n1	O=C(O)Cn1cc(Cl)c(C(F)(F)F)n1	1006446-52-1	1006446-52-1;2-[4-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;2-[4-chloro-3-(trifluoromethyl)pyrazolyl]acetic acid;[4-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;MFCD04969232;2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-(4-Chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid;STK349513;AKOS000309317;CS-0264381;EN300-92678;2-(4-Chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)aceticacid	227.99134	1.58519	negative	enammol	pluskal_enammol_5003_D17_id
GUZMIQWLRGBSCK-UHFFFAOYSA-N	GUZMIQWLRGBSCK	COc1c(C(=O)O)c(C)nn1C	COc1c(C(=O)O)c(C)nn1C	5-methoxy-1,3-dimethyl-1H-pyrazole-4-carboxylic acid	5-methoxy-1,3-dimethyl-1H-pyrazole-4-carboxylic acid;78201-01-1;5-methoxy-1,3-dimethylpyrazole-4-carboxylic acid;SCHEMBL8308002;GUZMIQWLRGBSCK-UHFFFAOYSA-N;AKOS009246832;CS-0260608;EN300-75482;1,3-dimethyl-5-methoxy-4-pyrazole carboxylic acid;5-methoxy-1,3-dimethyl-1H-pyrazole-4-carboxylicacid;F8881-5331;Z362584838	170.069142	-0.1365100000000001	positive	enammol	pluskal_enammol_5003_D17_id
YRBNNMVMXYLCSW-UHFFFAOYSA-N	YRBNNMVMXYLCSW	O=C(O)c1cc2c(OCCCO2)c(Cl)c1	O=C(O)c1cc2c(OCCCO2)c(Cl)c1	855991-71-8	855991-71-8;9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid;9-Chloro-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carboxylic acid;6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid;SCHEMBL14907127;MFCD07311520;AKOS000118520;CS-0233776;EN300-13602;AB00733901-01;J-519501;Z90664673;9-Chloro-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carboxylicacid;9-Chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid, AldrichCPR	228.018936	1.2199699999999998	missing	enammol	pluskal_enammol_5003_D18_id
SSKZHTJPMHEWFU-UHFFFAOYSA-N	SSKZHTJPMHEWFU	COC(C(=O)O)c1cn(C)nc1	COC(C(=O)O)c1cn(C)nc1	2-methoxy-2-(1-methyl-1H-pyrazol-4-yl)acetic acid	2-methoxy-2-(1-methyl-1H-pyrazol-4-yl)acetic acid;1549522-64-6;2-methoxy-2-(1-methylpyrazol-4-yl)acetic acid;AKOS021545677;EN300-198240;2-methoxy-2-(1-methyl-1H-pyrazol-4-yl)aceticacid;Z1592680727	170.069142	0.1374899999999998	positive	enammol	pluskal_enammol_5003_D18_id
GCLUSJAPDJYKDX-UHFFFAOYSA-N	GCLUSJAPDJYKDX	NC(Cc1c(F)cccc1Cl)C(=O)O	NC(Cc1c(F)cccc1Cl)C(=O)O	2-CHLORO-6-FLUORO-DL-PHENYLALANINE	2-CHLORO-6-FLUORO-DL-PHENYLALANINE;603940-86-9;2-amino-3-(2-chloro-6-fluorophenyl)propanoic acid;DTXSID80407396;MFCD04116005;AKOS010756880;AS-32894;CS-0454186;EN300-140886;Z821053942;2-Chloro-6-fluoro-DL-phenylalanine (H-DL-Phe(2-Cl,6-F)-OH)	217.030584	1.3787900000000002	positive	enammol	pluskal_enammol_5003_D18_id
UVPVRQIYZWPBEJ-UHFFFAOYSA-N	UVPVRQIYZWPBEJ	O=C(O)Cn1ccc2ccc(F)cc21	O=C(O)Cn1ccc2ccc(F)cc21	2-(6-Fluoro-1H-indol-1-yl)acetic acid	2-(6-Fluoro-1H-indol-1-yl)acetic acid;887685-54-3;(6-fluoro-1H-indol-1-yl)acetic acid;(6-Fluoro-indol-1-yl)-acetic acid;2-(6-fluoroindol-1-yl)acetic acid;MFCD07401756;(6-fluoroindol-1-yl)acetic acid;6-Fluoro-indole-1-acetic acid;SCHEMBL16156155;DTXSID60424662;(6-Fluoro-indol-1-yl)acetic acid;BBL010428;STK716499;AKOS000743897;2-(6-Fluoro-1H-indol-1-yl)aceticacid;VS-02493;CS-0237694;EN300-186505;J-501676	193.053907	1.4365800000000002	negative	enammol	pluskal_enammol_5003_D18_id
BRVBACYZMACJFP-UHFFFAOYSA-N	BRVBACYZMACJFP	Cc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1	Cc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1	1-(4-methylbenzoyl)piperidine-3-carboxylic acid	1-(4-methylbenzoyl)piperidine-3-carboxylic acid;926241-94-3;MFCD08442835;AKOS000125483;AKOS016885063;LS-10613;EN300-36258;1-(4-methylbenzoyl)piperidine-3-carboxylicacid;Z85893815	247.120843	1.8224	both	enammol	pluskal_enammol_5003_D18_id
XJFNVJWLKGVKGN-UHFFFAOYSA-N	XJFNVJWLKGVKGN	Cc1c(C(=O)O)cc2ccc(F)cc2n1	Cc1c(C(=O)O)cc2ccc(F)cc2n1	7-fluoro-2-methylquinoline-3-carboxylic acid	7-fluoro-2-methylquinoline-3-carboxylic acid;879361-44-1;7-FLUORO-2-METHYLQUINOLINE-3-CARBOXYLICACID;SCHEMBL23858345;DTXSID50392407;MFCD06254735;AKOS000122474;AB23701;BS-29776;CS-0456877;FT-0732553;EN300-07134;Z57065721;F1512-0008	205.053907	1.84268	both	enammol	pluskal_enammol_5003_D18_id
KQZIPVXVEWOYJR-UHFFFAOYSA-N	KQZIPVXVEWOYJR	Cc1c(CC(=O)O)cnn1C	Cc1c(CC(=O)O)cnn1C	2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid	2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid;1367932-80-6;2-(1,5-dimethylpyrazol-4-yl)acetic acid;SCHEMBL4359151;AKOS015441500;CS-0239813;2-(1,5-dimethyl-1H-pyrazol-4-yl)aceticacid;EN300-219437;Z1270245933	154.074228	0.2461999999999999	positive	enammol	pluskal_enammol_5003_D18_id
IVARKJYLODBSBA-UHFFFAOYSA-N	IVARKJYLODBSBA	CCn1cc(C(=O)O)c(C(C)C)n1	CCn1cc(C(=O)O)c(C(C)C)n1	1250570-10-5	1250570-10-5;1-Ethyl-3-isopropyl-1H-pyrazole-4-carboxylic acid;1-ethyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1-ethyl-3-propan-2-ylpyrazole-4-carboxylic acid;MFCD14619983;STL415120;AKOS010517271;CS-0262819;FT-0757205;EN300-83844;1-Ethyl-3-isopropyl-1H-pyrazole-4-carboxylicacid;Z802541132	182.105528	1.6151799999999998	positive	enammol	pluskal_enammol_5003_D18_id
LPSXFYIOBIXUBL-UHFFFAOYSA-N	LPSXFYIOBIXUBL	O=C(O)c1c[nH]cc1-c1ccccc1F	O=C(O)c1c[nH]cc1-c1ccccc1F	4-(2-fluorophenyl)-1H-pyrrole-3-carboxylic acid	4-(2-fluorophenyl)-1H-pyrrole-3-carboxylic acid;1096308-11-0;AKOS009459455;CS-0237620;EN300-185762;4-(2-fluorophenyl)-1H-pyrrole-3-carboxylicacid;Z415654162	205.053907	2.08427	missing	enammol	pluskal_enammol_5003_D19_id
WCSVELHYERJCLA-UHFFFAOYSA-N	WCSVELHYERJCLA	COc1cc2c(C(=O)O)cc(C)nc2cc1	COc1cc2c(C(=O)O)cc(C)nc2cc1	6-methoxy-2-methylquinoline-4-carboxylic acid	6-methoxy-2-methylquinoline-4-carboxylic acid;78533-10-5;6-Methoxy-2-methyl-quinoline-4-carboxylic acid;MLS000068645;SMR000012011;6-methoxy-2-methyl-4-quinolinecarboxylic acid;Oprea1_799312;cid_652347;CHEMBL1349788;SCHEMBL23858700;BDBM96099;HMS2175I03;6-methoxy-2-methyl-cinchoninic acid;STK398062;AKOS001640671;CCG-111720;SB70805;6-methoxy-2-methylquinoline-4-carboxylicacid;CS-0088003;EN300-85344;F88141;Z276377472	217.073893	1.2497699999999998	both	enammol	pluskal_enammol_5003_D19_id
GWLLOJBOPVNWNF-UHFFFAOYSA-N	GWLLOJBOPVNWNF	O=C(O)Cc1c[nH]c2c1cc(F)cc2	O=C(O)Cc1c[nH]c2c1cc(F)cc2	5-Fluoroindole-3-acetic acid	5-Fluoroindole-3-acetic acid;443-73-2;2-(5-fluoro-1H-indol-3-yl)acetic acid;1h-indole-3-acetic acid, 5-fluoro-;5-Fluoro-1H-indole-3-acetic acid;(5-fluoro-1H-indol-3-yl)acetic acid;NSC88616;MFCD00056921;NSC-88616;8H8LQD3LPY;5-F-IAA;EINECS 207-138-2;UNII-8H8LQD3LPY;NCIStruc1_000046;NCIStruc2_000019;CHEMBL82870;5-fluoro-indol-3-acetic acid;SCHEMBL2260803;(5-fluoro-3-indolyl)acetic acid;DTXSID90196108;CHEBI:194810;GWLLOJBOPVNWNF-UHFFFAOYSA-N;(5-fluoro-3-indolyl)-acetic acid;NCI88616;CCG-36277;NCGC00013924;NSC 88616;AKOS009159085;FS-1256;5-Fluoroindole-3-acetic acid, >=97%;(5-Fluoro-1H-indol-3-yl)-acetic acid;2-(5-luoro-1H-indol-3-yl)acetic acid;NCGC00013924-02;NCGC00097033-01;NCI60_041963;SY012017;FT-0620409;EN300-70517;C15811;F-4800;Z1127205115;2LZ	193.053907	1.45097	negative	enammol	pluskal_enammol_5003_D19_id
CHWXKAHFWLSLOQ-UHFFFAOYSA-N	CHWXKAHFWLSLOQ	CC(C)c1cc(C(=O)O)n[nH]1	CC(C)c1cc(C(=O)O)n[nH]1	5-isopropyl-1H-pyrazole-3-carboxylic acid	5-isopropyl-1H-pyrazole-3-carboxylic acid;92933-47-6;5-Isopropyl-2H-pyrazole-3-carboxylic acid;3-isopropyl-1H-pyrazole-5-carboxylic acid;890590-91-7;5-ISOPROPYLPYRAZOLE-3-CARBOXYLIC ACID;3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid;3-Isopropylpyrazole-5-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid;MFCD02224142;CHEMBL238002;MFCD05170240;5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid;1H-Pyrazole-3-carboxylic acid, 5-(1-methylethyl)-;5-isopropyl-1H-pyrazol-3-carboxylic acid;ChemDiv2_003364;Oprea1_070012;Oprea1_115867;MLS000067212;SCHEMBL1739326;5-isopropyl-3-carboxyl-pyrazole;DTXSID50918863;HMS1378I20;HMS2480B08;AMY11976;5-isopropylpyrazol-3-carboxylic acid;BBL008246;BDBM50211363;STK501183;AKOS000271363;AKOS002436024;AKOS025394901;AB11579;BS-3854;CS-W006370;3-isopropyl-1H-pyrazole-5-carboxylicacid;PD182615;SMR000124646;SY027523;3-Isopropylpyrazole-5-carboxylic acid, 97%;BB 0219317;FT-0642232;EN300-41163;H11619;5-(1-methylethyl)-1H-pyrazole-3-carboxylic acid;SR-01000597148;1H-Pyrazole-5-carboxylic acid, 3-(1-methylethyl)-;J-517652;SR-01000597148-1;F0917-7551;Z240119298;1886993-76-5	154.074228	1.12188	both	enammol	pluskal_enammol_5003_D19_id
FQXCPJIUTVOGQM-UHFFFAOYSA-N	FQXCPJIUTVOGQM	O=C(O)c1cc2c(cc(OC(F)F)cc2)o1	O=C(O)c1cc2c(cc(OC(F)F)cc2)o1	6-(difluoromethoxy)-1-benzofuran-2-carboxylic acid	6-(difluoromethoxy)-1-benzofuran-2-carboxylic acid;1803591-71-0;AKOS026729041;EN300-141081;6-(difluoromethoxy)-1-benzofuran-2-carboxylicacid;Z1708056857	228.023415	1.78686	negative	enammol	pluskal_enammol_5003_D19_id
YKVWUVSWHUEXMJ-UHFFFAOYSA-N	YKVWUVSWHUEXMJ	Cc1nn(C(C)(C)C)cc1C(=O)O	Cc1nn(C(C)(C)C)cc1C(=O)O	113100-47-3	113100-47-3;1-tert-butyl-3-methyl-1H-pyrazole-4-carboxylic acid;1-(tert-Butyl)-3-methyl-1H-pyrazole-4-carboxylic acid;1-tert-butyl-3-methylpyrazole-4-carboxylic acid;SCHEMBL19449357;DTXSID601184861;STL589071;AKOS009306432;CS-0121023;EN300-134137;1-(tert-Butyl)-3-methyl-1H-pyrazole-4-carboxylicacid;Z381388952;1-(1,1-Dimethylethyl)-3-methyl-1H-pyrazole-4-carboxylic acid	182.105528	1.5353	positive	enammol	pluskal_enammol_5003_D19_id
JKGLTCBDQLNFEM-UHFFFAOYSA-N	JKGLTCBDQLNFEM	CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1	CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1	1-benzoyl-4-methylpiperidine-4-carboxylic acid	1-benzoyl-4-methylpiperidine-4-carboxylic acid;162648-31-9;1-Benzoyl-4-methyl-piperidine-4-carboxylic acid;N-Benzoyl-4-methyl isonipecotic acid;1-Benzoyl-4-methyl-4-piperidinecarboxylic acid;SCHEMBL8503467;JKGLTCBDQLNFEM-UHFFFAOYSA-N;DTXSID301246125;MFCD17977034;AKOS012424441;CCG-211345;PS-0335;CS-0447635;EN300-70248;D80120;Z1095226332	247.120843	1.9587900000000005	both	enammol	pluskal_enammol_5003_D19_id
QXCDEFDXIXQKDJ-UHFFFAOYSA-N	QXCDEFDXIXQKDJ	CC1=NNC(=O)C1CCC(=O)O	CC1=NNC(=O)C1CCC(=O)O	224568-17-6	224568-17-6;3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanoic acid;3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-propionic acid;3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanoic acid;MFCD03030173;4,5-Dihydro-3-methyl-5-oxo-1H-pyrazole-4-propanoic acid;DTXSID20378152;QXCDEFDXIXQKDJ-UHFFFAOYSA-N;BBL019049;STK392435;AKOS000265352;AKOS016039324;VS-06873;BB 0219030;EU-0066339;EN300-41510;SR-01000595325;SR-01000595325-1;Z57683743;F0918-7943;3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanoicacid;3-(3-methyl-5-oxo-4,5-dihydro-1 h-pyrazol-4-yl)-propionic acid;Propionic acid, 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-;3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanoic acid, AldrichCPR	170.069142	-0.0268999999999999	both	enammol	pluskal_enammol_5003_D19_id
YBGPNVREQFYRCD-UHFFFAOYSA-N	YBGPNVREQFYRCD	CCn1ncc(C(=O)O)c1C	CCn1ncc(C(=O)O)c1C	1-Ethyl-5-methyl-1H-pyrazole-4-carboxylic acid	1-Ethyl-5-methyl-1H-pyrazole-4-carboxylic acid;887408-72-2;1-ethyl-5-methylpyrazole-4-carboxylic acid;MFCD02090882;BAS 04879378;1H-Pyrazole-4-carboxylicacid, 1-ethyl-5-methyl-;SCHEMBL3580133;DTXSID30360088;YBGPNVREQFYRCD-UHFFFAOYSA-N;AMY21215;BBL013036;STK301315;AKOS000300850;AS-55165;1-Ethyl-5-methyl-pyrazole-4-carboxylic acid;BB 0259613;CS-0262693;FT-0757657;EN300-83505;1-Ethyl-5-methyl-1H-pyrazole-4-carboxylicacid;Y10552;1-ethyl-5-methyl-1 h-pyrazole-4-carboxylic acid;A861514;F2169-1010;Z275170286	154.074228	0.8002	positive	enammol	pluskal_enammol_5003_D20_id
HWAOSQJGTBRERO-UHFFFAOYSA-N	HWAOSQJGTBRERO	O=C(O)C1CC2(CCOCC2)C1	O=C(O)C1CC2(CCOCC2)C1	7-oxaspiro[3.5]nonane-2-carboxylic acid	7-oxaspiro[3.5]nonane-2-carboxylic acid;90612-60-5;F2147-1655;DTXSID80719163;AKOS014338000;AT29012;7-oxaspiro[3.5]nonane-2-carboxylicacid;CS-0058239;EN300-246399;Z1258540488	170.094294	1.2778	missing	enammol	pluskal_enammol_5003_D20_id
JTQODPDZPJQEKR-UHFFFAOYSA-N	JTQODPDZPJQEKR	Cn1cc(C(=O)O)c(C(C)(C)C)n1	Cn1cc(C(=O)O)c(C(C)(C)C)n1	3-tert-butyl-1-methyl-1H-pyrazole-4-carboxylic acid	3-tert-butyl-1-methyl-1H-pyrazole-4-carboxylic acid;1152548-57-6;3-tert-butyl-1-methylpyrazole-4-carboxylic acid;SCHEMBL773237;CWB54857;AKOS009307334;CS-0225586;EN300-124367;3-(tert-Butyl)-1-methyl-1H-pyrazole-4-carboxylicacid;3-(tert-Butyl)-1-methyl-1H-pyrazole-4-carboxylic acid;F2169-0603;Z381389672	182.105528	1.30638	positive	enammol	pluskal_enammol_5003_D20_id
ZIVPFZMWENLWSN-UHFFFAOYSA-N	ZIVPFZMWENLWSN	O=C(O)c1c[nH]cc1-c1ccc(F)cc1	O=C(O)c1c[nH]cc1-c1ccc(F)cc1	4-(4-fluorophenyl)-1H-pyrrole-3-carboxylic acid	4-(4-fluorophenyl)-1H-pyrrole-3-carboxylic acid;191668-31-2;SCHEMBL14705876;AKOS000368901;CS-0263481;EN300-87372;4-(4-fluorophenyl)-1H-pyrrole-3-carboxylicacid;Z415654312	205.053907	2.08427	negative	enammol	pluskal_enammol_5003_D20_id
ZZDFRCKSVHUFMF-UHFFFAOYSA-N	ZZDFRCKSVHUFMF	CC(C)(C)C(=O)N1CCc2c1ccc(C(=O)O)c2	CC(C)(C)C(=O)N1CCc2c1ccc(C(=O)O)c2	1-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indole-5-carboxylic acid	1-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indole-5-carboxylic acid;1097098-94-6;1-(2,2-dimethylpropanoyl)-2,3-dihydroindole-5-carboxylic acid;AKOS009108149;EN300-81042;Z224232768;1-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indole-5-carboxylicacid	247.120843	1.82997	positive	enammol	pluskal_enammol_5003_D20_id
OOEZASHYQRURRT-UHFFFAOYSA-N	OOEZASHYQRURRT	O=C(O)Cc1c[nH]c2c1ccc(F)c2	O=C(O)Cc1c[nH]c2c1ccc(F)c2	6-Fluoroindole-3-acetic acid	"6-Fluoroindole-3-acetic acid;443-75-4;2-(6-fluoro-1H-indol-3-yl)acetic Acid;MFCD01074503;1H-Indole-3-aceticacid, 6-fluoro-;2-(6-fluoro-1h-indol-3-yl)aceticacid;6-FLUOROINDOLE-3acetic acid;6-F-IAA;CHEMBL82397;SCHEMBL4098433;(6-fluoroindol-3-yl)acetic acid;DTXSID20379063;OOEZASHYQRURRT-UHFFFAOYSA-N;MFCD1074503;AKOS005259140;FS-1257;s12169;6-fluoroindole-3-acetic acid, AldrichCPR;SY012016;CS-0142111;FT-0621133;EN300-60019;F-4840;A826559;Z927291412;""2-(6-fluoro-1H-indol-3-yl)acetic acid;6-Fluoroindole-3-acetic Acid"""	193.053907	1.45097	negative	enammol	pluskal_enammol_5003_D20_id
AWCCFRDLSOOJMQ-UHFFFAOYSA-N	AWCCFRDLSOOJMQ	COc1ccccc1-c1c[nH]cc1C(=O)O	COc1ccccc1-c1c[nH]cc1C(=O)O	4-(2-methoxyphenyl)-1H-pyrrole-3-carboxylic acid	4-(2-methoxyphenyl)-1H-pyrrole-3-carboxylic acid;1096308-15-4;AKOS009460492;CS-0253443;EN300-64398;4-(2-methoxyphenyl)-1H-pyrrole-3-carboxylicacid;Z415654204	217.073893	1.49136	positive	enammol	pluskal_enammol_5003_D20_id
QRGLZLOJYCGGBN-UHFFFAOYSA-N	QRGLZLOJYCGGBN	O=C(O)CNC(=O)Nc1cc(Cl)ccc1	O=C(O)CNC(=O)Nc1cc(Cl)ccc1	2-{[(3-chlorophenyl)carbamoyl]amino}acetic acid	2-{[(3-chlorophenyl)carbamoyl]amino}acetic acid;501074-67-5;2-[(3-chlorophenyl)carbamoylamino]acetic acid;2-([(3-chlorophenyl)carbamoyl]amino)acetic acid;({[(3-chlorophenyl)amino]carbonyl}amino)acetic acid;NSC193424;SCHEMBL1514495;AKOS000128614;NSC-193424;EN300-86742;2-{[(3-chlorophenyl)carbamoyl]amino}aceticacid	228.03017	1.16549	both	enammol	pluskal_enammol_5003_D20_id
AXLGQTRQNJDIMJ-UHFFFAOYSA-N	AXLGQTRQNJDIMJ	Cc1cc(C)c(N2CC(C(=O)O)CC2=O)c(C)c1	Cc1cc(C)c(N2CC(C(=O)O)CC2=O)c(C)c1	63675-25-2	63675-25-2;1-mesityl-5-oxopyrrolidine-3-carboxylic acid;5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid;5-Oxo-1-(2,4,6-trimethyl-phenyl)-pyrrolidine-3-carboxylic acid;MFCD02737958;Oprea1_161734;Oprea1_397617;F0920-1483;SCHEMBL8222937;DTXSID30387775;STL096187;AKOS000157992;AKOS016041020;BS-4589;1-mesityl-5-oxopyrrolidine-3-carboxylicacid;EN300-33684;VU0417783-2;AB00117173-01;1-(2,4,6-trimethylphenyl)-4-carboxy-2-pyrrolidinone;Z285224172;5-oxo-1-(2,4,6-trimethyl-phenyl)-pyrrolidine-3-carboxylic acid, AldrichCPR	247.120843	1.50462	both	enammol	pluskal_enammol_5003_D21_id
LHIJETBHEKJGOK-UHFFFAOYSA-N	LHIJETBHEKJGOK	CN(C)C(=O)c1ccc(C(=O)O)cc1	CN(C)C(=O)c1ccc(C(=O)O)cc1	4-(dimethylcarbamoyl)benzoic Acid	4-(dimethylcarbamoyl)benzoic Acid;34231-49-7;4-(N,N-dimethylaminocarbonyl)benzoic acid;SCHEMBL458926;4-dimethylcarbamoylbenzoic acid;4-(dimethylcarbamoyl)benzoicAcid;LHIJETBHEKJGOK-UHFFFAOYSA-N;MFCD12173494;4-(Dimethylaminocarbonyl)benzoic acid;AKOS009498769;4-[(Dimethylamino)carbonyl]-benzoic acid;BS-33901;SY040905;CS-0208486;EN300-68370;Z425332786	193.073893	0.97718	positive	enammol	pluskal_enammol_5003_D21_id
XBQMSEMHUXMTQF-UHFFFAOYSA-N	XBQMSEMHUXMTQF	COc1cc2nc(C)c(C(=O)O)cc2cc1	COc1cc2nc(C)c(C(=O)O)cc2cc1	7-methoxy-2-methylquinoline-3-carboxylic acid	7-methoxy-2-methylquinoline-3-carboxylic acid;470702-34-2;7-Methoxy-2-methyl-quinoline-3-carboxylic acid;SCHEMBL2945200;DTXSID40355925;XBQMSEMHUXMTQF-UHFFFAOYSA-N;VTA70234;MFCD03085776;STL228434;AKOS000122490;AB13079;CS-0307783;FT-0708627;3-Quinolinecarboxylicacid,7-methoxy-2-methyl-;EN300-07177;AF-399/40907777;SR-01000055142;7-METHOXY-2-METHYLQUINOLINE-3-CARBOXYLICACID;SR-01000055142-1;Z57001654;7-methoxy-2-methylquinoline-3-carboxylic acid, AldrichCPR	217.073893	1.24977	positive	enammol	pluskal_enammol_5003_D21_id
IQPMPJCZZSUXLA-UHFFFAOYSA-N	IQPMPJCZZSUXLA	CCC(C)n1nc(C(=O)O)cc1C	CCC(C)n1nc(C(=O)O)cc1C	1-(butan-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid	1-(butan-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid;1432680-57-3;1-butan-2-yl-5-methylpyrazole-3-carboxylic acid;AKOS026727798;EN300-124354;1-(butan-2-yl)-5-methyl-1H-pyrazole-3-carboxylicacid;Z1558581685	182.105528	1.7513	positive	enammol	pluskal_enammol_5003_D21_id
GHTSPNBSVDWGED-UHFFFAOYSA-N	GHTSPNBSVDWGED	O=C(O)C1CC(=O)N(c2ccccc2)C1	O=C(O)C1CC(=O)N(c2ccccc2)C1	5-oxo-1-phenylpyrrolidine-3-carboxylic acid	5-oxo-1-phenylpyrrolidine-3-carboxylic acid;39629-86-2;5-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid;MFCD00207656;2-Oxo-1-phenylpyrrolidine-4-carboxylic acid;1-Phenyl-5-oxopyrrolidine-3-carboxylic acid;5-Oxo-1-phenylpyrrolidine-3-carboxylicacid;Maybridge1_007504;5-oxo-1-phenyl-3-pyrrolidinecarboxylic acid;ChemDiv2_003327;Oprea1_347512;Oprea1_590418;SCHEMBL892508;HMS562N02;DTXSID20371840;phenyl-4-carboxy-2-pyrrolidinone;GHTSPNBSVDWGED-UHFFFAOYSA-N;HMS1378H05;AMY23656;BBL008519;STK063336;AKOS000109286;AKOS016036774;AS-5484;CCG-202940;SY079232;5-oxo-1-phenypyrrolidine-3-carboxylic acid;BB 0217880;CS-0068094;EU-0099967;FT-0677229;EN300-35664;D94932;A873608;AT-057/40711944;SR-01000415051;SR-01000415051-1;Z57472940;F1216-0229	205.073893	0.74349	both	enammol	pluskal_enammol_5003_D21_id
ZIHRJZBCLMMKTC-UHFFFAOYSA-N	ZIHRJZBCLMMKTC	CC(C)n1nccc1C(=O)O	CC(C)n1nccc1C(=O)O	1-isopropyl-1h-pyrazole-5-carboxylic acid	1-isopropyl-1h-pyrazole-5-carboxylic acid;920006-32-2;2-Isopropyl-2H-pyrazole-3-carboxylic acid;1-Isopropylpyrazole-5-carboxylic Acid;2-propan-2-ylpyrazole-3-carboxylic acid;1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid;MFCD03130043;1-Isopropylpyrazole-5-carboxylicAcid;SCHEMBL262347;DTXSID30389936;ZIHRJZBCLMMKTC-UHFFFAOYSA-N;HMS1697C15;AMY33214;EX-A3070;STK350118;AKOS000300664;FS-2200;SY029277;CS-0135510;FT-0746979;EN300-92800;1-(1-methylethyl)-1H-pyrazole-5-carboxylic acid;A860174;1-Isopropyl-1H-pyrazole-5-carboxylic acid, AldrichCPR;F2169-0596;Z1198161630	154.074228	1.10749	both	enammol	pluskal_enammol_5003_D21_id
WOGFRQYQWSZVJK-UHFFFAOYSA-N	WOGFRQYQWSZVJK	O=C(O)C1COc2c(C1)c1ccccc1cc2	O=C(O)C1COc2c(C1)c1ccccc1cc2	2,3-dihydro-1H-benzo[f]chromene-2-carboxylic acid	2,3-dihydro-1H-benzo[f]chromene-2-carboxylic acid;923238-81-7;1H,2H,3H-naphtho[2,1-b]pyran-2-carboxylic acid;BBL026447;STL367205;AKOS000430727;AKOS022061334;VS-08311;EN300-86676;1H,2H,3H-naphtho[2,1-b]pyran-2-carboxylicacid	228.078644	1.5299600000000002	both	enammol	pluskal_enammol_5003_D21_id
DOXNJAUSMFCCSE-UHFFFAOYSA-N	DOXNJAUSMFCCSE	CC1CC2(CCO1)CC2C(=O)O	CC1CC2(CCO1)CC2C(=O)O	5-methyl-6-oxaspiro[2.5]octane-1-carboxylic acid	5-methyl-6-oxaspiro[2.5]octane-1-carboxylic acid;1409024-84-5;5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid;AKOS013455933;CS-0233324;EN300-132597;5-methyl-6-oxaspiro[2.5]octane-1-carboxylicacid;Z1192355697	170.094294	1.2762	missing	enammol	pluskal_enammol_5003_D21_id
BCKRBJBCJOYSLP-UHFFFAOYSA-N	BCKRBJBCJOYSLP	CN1C(=O)CC(C(=O)O)c2ccccc21	CN1C(=O)CC(C(=O)O)c2ccccc21	14271-45-5	14271-45-5;1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid;1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylic acid;1-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxylic acid;1-METHYL-2-OXO-1,2,3,4-TETRAHYDROQUINOLINE-4-CARBOXYLICACID;DTXSID20585425;MFCD08691279;AKOS000119252;AKOS016042113;BS-37265;EN300-26297;Z221583702	205.073893	0.7859799999999999	positive	enammol	pluskal_enammol_5003_D22_id
LIQQUKTZYMHVQM-UHFFFAOYSA-N	LIQQUKTZYMHVQM	Cc1n[nH]c(C)c1C(C)CC(=O)O	Cc1n[nH]c(C)c1C(C)CC(=O)O	3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoic acid	3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoic acid;1423025-74-4;AKOS026726308;3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoicacid;EN300-117738;Z1507540252	182.105528	1.44061	positive	enammol	pluskal_enammol_5003_D22_id
VHYZAYLRCNHMSK-UHFFFAOYSA-N	VHYZAYLRCNHMSK	Cc1csc(CCC(=O)O)n1	Cc1csc(CCC(=O)O)n1	3-(4-methyl-1,3-thiazol-2-yl)propanoic acid	3-(4-methyl-1,3-thiazol-2-yl)propanoic acid;89776-65-8;AKOS006306034;3-(4-methyl-1,3-thiazol-2-yl)propanoicacid;EN300-183047;Z1198306714	171.0354	1.3593000000000002	positive	enammol	pluskal_enammol_5003_D22_id
FDGXCDUHVFBYAE-UHFFFAOYSA-N	FDGXCDUHVFBYAE	O=C(O)c1ccccc1-n1ccc(C2CC2)n1	O=C(O)c1ccccc1-n1ccc(C2CC2)n1	2-(3-cyclopropyl-1H-pyrazol-1-yl)benzoic acid	2-(3-cyclopropyl-1H-pyrazol-1-yl)benzoic acid;1285666-91-2;2-(3-cyclopropylpyrazol-1-yl)benzoic acid;AKOS011783786;2-(3-cyclopropyl-1H-pyrazol-1-yl)benzoicacid;EN300-226800	228.089878	2.14847	both	enammol	pluskal_enammol_5003_D22_id
CBOGMXJKUKBSEQ-UHFFFAOYSA-N	CBOGMXJKUKBSEQ	Cc1ccccc1-c1noc(C)c1C(=O)O	Cc1ccccc1-c1noc(C)c1C(=O)O	91569-58-3	91569-58-3;5-Methyl-3-(2-methylphenyl)-1,2-oxazole-4-carboxylic acid;5-methyl-3-(o-tolyl)isoxazole-4-carboxylic acid;SCHEMBL12457425;DTXSID00640541;MFCD07376088;AKOS013476379;SY164368;EN300-190844;5-methyl-3-(o-tolyl)isoxazole-4-carboxylicacid;5-Methyl-3-(2-methylphenyl)-4-isoxazolecarboxylic acid;F1907-0513;Z1201049386	217.073893	2.11249	negative	enammol	pluskal_enammol_5003_D22_id
RVVYGXLNVQSKSI-UHFFFAOYSA-N	RVVYGXLNVQSKSI	CC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1	CC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1	957292-28-3	957292-28-3;2-(5-Cyclopropyl-3-trifluoromethyl-pyrazol-1-yl)-propionic acid;2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;2-(5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid;MFCD03419745;BBL039646;STK349042;AKOS000308241;CS-0262737;EN300-83608;2-(5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoicacid	248.077262	2.31548	both	enammol	pluskal_enammol_5003_D22_id
MOTZJMKCVVZYCH-UHFFFAOYSA-N	MOTZJMKCVVZYCH	Cc1nn(C)cc1CC(=O)O	Cc1nn(C)cc1CC(=O)O	(1,3-dimethyl-1H-pyrazol-4-yl)acetic acid	(1,3-dimethyl-1H-pyrazol-4-yl)acetic acid;1177342-49-2;2-(1,3-Dimethyl-1H-pyrazol-4-yl)acetic acid;2-(1,3-dimethylpyrazol-4-yl)acetic acid;SCHEMBL4351357;MFCD15143077;AKOS002160497;LS-04592;CS-0441619;2-(1,3-Dimethyl-1H-pyrazol-4-yl)aceticacid;EN300-245061;(1,3-Dimethyl-1H-pyrazol-4-yl)acetic acid, AldrichCPR;Z1255388883	154.074228	0.2462000000000001	positive	enammol	pluskal_enammol_5003_D22_id
JWEWTGQYHKEENE-UHFFFAOYSA-N	JWEWTGQYHKEENE	CC(=O)Nc1cc(C(=O)O)c(C)cc1	CC(=O)Nc1cc(C(=O)O)c(C)cc1	5-acetamido-2-methylbenzoic acid	5-acetamido-2-methylbenzoic acid;103204-70-2;o-Toluic acid, 5-acetamido- (6CI);5-acetamido-2-methylbenzoicacid;MFCD09260822;AKOS012964098;SY160355;CS-0210157;EN300-157702;Z1143322507	193.073893	1.16159	both	enammol	pluskal_enammol_5003_D22_id
JFQCXXRFZAYTNZ-UHFFFAOYSA-N	JFQCXXRFZAYTNZ	O=C(O)c1cc(C2CC2)nn1-c1ccccc1	O=C(O)c1cc(C2CC2)nn1-c1ccccc1	3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid	3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid;890593-19-8;5-cyclopropyl-2-phenylpyrazole-3-carboxylic acid;MFCD06378233;MLS000572035;CHEMBL1717081;SCHEMBL22896928;HMS2418K14;BBL009952;STK711102;AKOS000271169;AT31208;SMR000151070;VS-02266;EN300-11837;3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylicacid;Z57980313;F2185-0049;3-Cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid, AldrichCPR	228.089878	2.14847	positive	enammol	pluskal_enammol_5003_E3_id
NRSCPTLHWVWLLH-UHFFFAOYSA-N	NRSCPTLHWVWLLH	Cc1ccc(C(=O)NCC(=O)O)cc1	Cc1ccc(C(=O)NCC(=O)O)cc1	4-Methylhippuric acid	"4-Methylhippuric acid;27115-50-0;N-(4-Methylbenzoyl)glycine;p-Toluric acid;p-Methylhippuric acid;N-(p-Toluoyl)glycine;Glycine, N-(4-methylbenzoyl)-;4-methyl hippuric acid;Hippuric acid, p-methyl-;2-[(4-methylbenzoyl)amino]acetic acid;2-(4-methylbenzamido)acetic acid;2-[(4-Methylphenyl)Formamido]Acetic Acid;N-(p-Toluoyl)-glycine;UNII-9QOX0DSK6F;9QOX0DSK6F;NSC 126814;CHEMBL274877;CHEBI:68552;EINECS 248-231-8;(4-Methyl-benzoylamino)-acetic acid;N-[(4-methylphenyl)carbonyl]glycine;NSC-126814;((4-methylbenzoyl)amino)acetic acid;[(4-Methylbenzoyl)amino]acetic acid;2-[(4-Methylbenzoyl)amino]ethanoic acid;N-(p-Methylbenzoyl)glycine;p-toluoylglycine;4_MethylHippuricAcid;para-methylhippuric acid;Maybridge1_005796;TOLURIC ACID, P-;4-METHYLHIPPURICACID;Oprea1_357822;4-Methylhippuric acid, 98%;DivK1c_002084;Glycine,N-(4-methylbenzoyl)-;SCHEMBL1285723;2-(4-methylbenzamido)aceticacid;HMS557P10;DTXSID00181580;4-Methylhippuric acid polymorph I;BBL025689;BDBM50016613;MFCD00020449;NSC126814;STK696186;AKOS001043926;[(4-Methylbenzoyl)amino]acetic acid #;CDS1_001044;(4-METHYLBENZOYLAMINO)ACETIC ACID;CS-0137678;FT-0619087;T0313;EN300-03936;D95330;M-3784;SR-01000514107;SR-01000514107-1;(((4-METHYLPHENYL)CARBONYL)AMINO)ACETIC ACID;Q22132817;Z56899118;F1130-0053;""N-(4-Methylbenzoyl)glycine; p-Methylhippuric acid; N-(p-Toluoyl)glycine"";InChI=1/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13"	193.073893	0.7000000000000001	both	enammol	pluskal_enammol_5003_E3_id
UXDZNQXVCFIDJL-UHFFFAOYSA-N	UXDZNQXVCFIDJL	CCc1cc(C(=O)O)nn1C	CCc1cc(C(=O)O)nn1C	5-ethyl-1-methyl-1H-pyrazole-3-carboxylic acid	5-ethyl-1-methyl-1H-pyrazole-3-carboxylic acid;165744-15-0;5-Ethyl-1-methylpyrazole-3-carboxylic acid;MFCD04115075;1H-PYRAZOLE-3-CARBOXYLIC ACID, 5-ETHYL-1-METHYL-;SCHEMBL3576265;DTXSID30601549;UXDZNQXVCFIDJL-UHFFFAOYSA-N;STL163946;AKOS003673628;AB19578;5-ethyl-1-methylpyrazole3carboxylic acid;AM807132;AS-67774;SY148476;CS-0340086;FT-0736213;EN300-130369;Y10748;1H-Pyrazole-3-carboxylicacid,5-ethyl-1-methyl-;A810660;F8880-4392	154.074228	0.57128	positive	enammol	pluskal_enammol_5003_E3_id
RUCMWVNTAUNBCU-UHFFFAOYSA-N	RUCMWVNTAUNBCU	CCC(C)n1ncc(C(=O)O)c1C	CCC(C)n1ncc(C(=O)O)c1C	1247912-43-1	1247912-43-1;1-(butan-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid;1-(sec-Butyl)-5-methyl-1H-pyrazole-4-carboxylic acid;1-butan-2-yl-5-methylpyrazole-4-carboxylic acid;AKOS010524130;CS-0120361;EN300-175544;1-(butan-2-yl)-5-methyl-1H-pyrazole-4-carboxylicacid;Z802546130	182.105528	1.7513	positive	enammol	pluskal_enammol_5003_E3_id
WMFULLMJQHHBFB-UHFFFAOYSA-N	WMFULLMJQHHBFB	CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2	CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2	938006-79-2	938006-79-2;2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]propanoic acid;2-(3-(Trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)propanoic acid;MFCD08558481;2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]propanoic acid;2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]propanoic acid;BBL040773;STK351035;AKOS005167440;CS-0272251;EN300-92849;2-(3-(Trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)propanoicacid	248.077262	1.87207	both	enammol	pluskal_enammol_5003_E3_id
YDKWTEYRNMUJKC-UHFFFAOYSA-N	YDKWTEYRNMUJKC	O=C(O)c1ccc(N2CCCC2=O)cc1	O=C(O)c1ccc(N2CCCC2=O)cc1	4-(2-Oxo-pyrrolidin-1-yl)-benzoic acid	4-(2-Oxo-pyrrolidin-1-yl)-benzoic acid;36151-44-7;4-(2-oxopyrrolidin-1-yl)benzoic acid;MFCD00768370;4-(2-oxo-pyrrolidin-1-yl)benzoic acid;Benzoic acid,4-(2-oxo-1-pyrrolidinyl)-;4-(2-Oxo-1-pyrrolidinyl)benzoic acid;SMR000062449;Enamine_005000;Oprea1_557094;SCHEMBL70639;MLS000060543;CHEMBL33441;N-(p-carboxyphenyl)pyrrolidone;DTXSID10354420;YDKWTEYRNMUJKC-UHFFFAOYSA-N;HMS1408D06;HMS2324G05;HMS3535H14;AMY21149;4-(2-pyrrolidon-1-yl)benzoic acid;BBL028915;STK720179;1-(4-Carboxyphenyl)pyrrolidin-2-one;4-(2-oxopyrrolidin-1-yl)benzoicacid;AKOS000199651;CCG-200048;IDI1_007587;4-(pyrrolidin-2-on-1-yl)-benzoic acid;AS-17975;4- (2-oxo-pyrrolidin-1-yl)-benzoic acid;EU-0095900;FT-0683736;EN300-05183;4-(2-OXO-PYRROLIDIN-1-YL)-BENZOICACID;D95185;A874419;SR-01000092491;SR-01000092491-1;Z56893185;F2124-0539	205.073893	1.07628	positive	enammol	pluskal_enammol_5003_E3_id
RIJXYOPYBANALA-UHFFFAOYSA-N	RIJXYOPYBANALA	CCc1nc(C)c(C(=O)O)s1	CCc1nc(C)c(C(=O)O)s1	113366-46-4	"113366-46-4;2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-Ethyl-4-methylthiazole-5-carboxylic acid;SCHEMBL9642790;DTXSID40550756;RIJXYOPYBANALA-UHFFFAOYSA-N;MFCD08458316;AKOS009328336;2-ethyl-4methylthiazole-5carboxylic acid;NCGC00327876-01;BS-36856;2-ethyl-4-methyl-5-thiazolecarboxylic acid;2-ethyl-4-methyl thiazole-5-carboxylic acid;2-Ethyl-4-methyl-thiazole-5-carboxylic acid;CS-0252547;FT-0735439;EN300-60756;AB01323600-02;A827765;Z384974802;2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid, AldrichCPR;""2-ethyl-4-methyl-thiazole-5-carboxylic acid;2-Ethyl-4-methylthiazole-5-carbohydrazide"""	171.0354	1.54799	positive	enammol	pluskal_enammol_5003_E3_id
YGUYAMAJYZDTGO-UHFFFAOYSA-N	YGUYAMAJYZDTGO	CCc1c(C(=O)O)cnn1-c1ccccn1	CCc1c(C(=O)O)cnn1-c1ccccn1	1135324-06-9	1135324-06-9;5-ethyl-1-pyridin-2-yl-1H-pyrazole-4-carboxylic acid;5-ethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid;5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-Ethyl-1-pyridin-2-yl-1H-pyrazole-4-carboxylic?acid;starbld0038159;SCHEMBL20378234;DTXSID701214566;AKOS009186815;CS-0247152;EN300-35829;5-Ethyl-1-(2-pyridinyl)-1H-pyrazole-4-carboxylic acid;Z335447612;5-Ethyl-1-pyridin-2-yl-1H-pyrazole-4-carboxylic acid, AldrichCPR	217.085127	1.2284699999999995	positive	enammol	pluskal_enammol_5003_E3_id
QSFBZXPNYMGMMW-UHFFFAOYSA-N	QSFBZXPNYMGMMW	Cn1cnn(CCC(=O)O)c1=O	Cn1cnn(CCC(=O)O)c1=O	1519999-87-1	1519999-87-1;3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoic acid;3-(4-methyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid;AKOS020928927;EN300-223491;Z1526670531;3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoicacid	171.064391	-0.0436099999999999	positive	enammol	pluskal_enammol_5003_E4_id
YHHZVKBRJOQRCC-UHFFFAOYSA-N	YHHZVKBRJOQRCC	CC(C)c1c(C(=O)O)cnn1-c1ccc(F)cc1	CC(C)c1c(C(=O)O)cnn1-c1ccc(F)cc1	1-(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid	1-(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1152975-63-7;1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxylic acid;1-(4-fluorophenyl)-5-isopropyl-1H-pyrazole-4-carboxylic acid;CWB97563;AKOS009171482;CS-0246032;EN300-31546;Z327222218;1-(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylicacid;1-(4-Fluorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	248.096106	2.533570000000001	positive	enammol	pluskal_enammol_5003_E4_id
WFDDBKWGQXYHMO-UHFFFAOYSA-N	WFDDBKWGQXYHMO	CCc1ccccc1-n1cc(C(=O)O)nn1	CCc1ccccc1-n1cc(C(=O)O)nn1	1-(2-ethylphenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(2-ethylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;1042604-57-8;1-(2-ethylphenyl)triazole-4-carboxylic acid;MFCD11168144;AKOS009209941;EN300-255104;1-(2-ethylphenyl)-1H-1,2,3-triazole-4-carboxylicacid;F2157-0800	217.085127	1.22847	positive	enammol	pluskal_enammol_5003_E4_id
SFSXXMXHJOSBAZ-UHFFFAOYSA-N	SFSXXMXHJOSBAZ	Cn1nc(C(C)(C)C)cc1C(=O)O	Cn1nc(C(C)(C)C)cc1C(=O)O	175277-11-9	"175277-11-9;3-(tert-butyl)-1-methyl-1h-pyrazole-5-carboxylic acid;3-tert-butyl-1-methylpyrazole-5-carboxylic acid;3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid;5-tert-butyl-2-methylpyrazole-3-carboxylic acid;1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-methyl-;5-tert-Butyl-2-methyl-2H-pyrazole-3-carboxylic acid;MFCD00173812;Maybridge1_008671;3-tert-Butyl-1-methylpyrazole-5-carboxylicAcid;3-(tert-Butyl)-5-carboxy-1-methyl-1H-pyrazole;MLS000714800;SCHEMBL1572486;CHEMBL1359408;HMS566C03;DTXSID70352164;SFSXXMXHJOSBAZ-UHFFFAOYSA-N;HMS2685G11;BBL012430;STK392499;AKOS000272899;2-methyl-3-carboxy-5-tert-butylpyrazole;SMR000274779;SY006758;AM20090044;BB 0219157;CS-0154881;FT-0613891;EN300-41467;7W-0319;A854159;J-510995;3-(t-butyl)-1-methyl-1h-pyrazole-5-carboxylic acid;3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylicacid;F2164-0029;Z420865724;3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylic acid, AldrichCPR;""3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid;3-tert-Butyl-1-methylpyrazole-5-carboxylic Acid"""	182.105528	1.30638	both	enammol	pluskal_enammol_5003_E4_id
LUSVQRVZKWYZSU-UHFFFAOYSA-N	LUSVQRVZKWYZSU	CC(=O)Nc1c(C)cccc1C(=O)O	CC(=O)Nc1c(C)cccc1C(=O)O	2-Acetamido-3-methylbenzoic acid	2-Acetamido-3-methylbenzoic acid;67081-69-0;2-(acetylamino)-3-methylbenzoic acid;2-acetylamino-3-methylbenzoic acid;SCHEMBL950942;2-Acetamido-3-methylbenzoicacid;DTXSID80505280;LUSVQRVZKWYZSU-UHFFFAOYSA-N;MFCD08691234;AKOS000264428;EN300-26186;Z221300464	193.073893	1.16159	both	enammol	pluskal_enammol_5003_E4_id
SZJMPHMZGHRQRZ-UHFFFAOYSA-N	SZJMPHMZGHRQRZ	Cc1cn(C(C)C(=O)O)nc1	Cc1cn(C(C)C(=O)O)nc1	2-(4-methyl-1H-pyrazol-1-yl)propanoic acid	2-(4-methyl-1H-pyrazol-1-yl)propanoic acid;1005582-20-6;2-(4-methylpyrazol-1-yl)propanoic acid;MFCD03419650;1H-Pyrazole-1-acetic acid, alpha,4-dimethyl-;2-(4-Methyl-pyrazol-1-yl)-propionic acid;SCHEMBL15601821;DTXSID00588671;BBL038573;STK312270;AKOS000308231;LS-02154;BB 0240305;CS-0112672;FT-0679143;EN300-83579;D77109;2-(4-methyl-pyrazol-1-yl)-propionic acid, AldrichCPR;Z600430850	154.074228	0.78241	both	enammol	pluskal_enammol_5003_E4_id
QAIAJVHMFMDING-UHFFFAOYSA-N	QAIAJVHMFMDING	O=C(O)C1CCC(OC2CCOCC2)CC1	O=C(O)C1CCC(OC2CCOCC2)CC1	1558282-14-6	1558282-14-6;4-(oxan-4-yloxy)cyclohexane-1-carboxylic acid;trans-4-(Tetrahydro-pyran-4-yloxy)-cyclohexanecarboxylic acid;SCHEMBL2338910;QAIAJVHMFMDING-MGCOHNPYSA-N;EN300-191339;4-((Tetrahydro-2H-pyran-4-yl)oxy)cyclohexane-1-carboxylic acid;4-(oxan-4-yloxy)cyclohexane-1-carboxylic acid, Mixture of isomers	228.136159	1.8254	missing	enammol	pluskal_enammol_5003_E4_id
JNHXWZJXAAFTCW-UHFFFAOYSA-N	JNHXWZJXAAFTCW	CN1CC(C(=O)O)c2ccccc2C1=O	CN1CC(C(=O)O)c2ccccc2C1=O	1134335-04-8	1134335-04-8;2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid;2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;SCHEMBL19953563;DTXSID001173276;AKOS026425767;EN300-187914;1,2,3,4-Tetrahydro-2-methyl-1-oxo-4-isoquinolinecarboxylic acid;2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylicacid	205.073893	0.83098	both	enammol	pluskal_enammol_5003_E4_id
ARPWLTXDPCHBLE-UHFFFAOYSA-N	ARPWLTXDPCHBLE	CC1(C)C(=O)Nc2c1ccc(C(=O)O)c2	CC1(C)C(=O)Nc2c1ccc(C(=O)O)c2	127267-57-6	127267-57-6;3,3-dimethyl-2-oxo-2,3-dihydro-1h-indole-6-carboxylic acid;3,3-Dimethyl-2-oxoindoline-6-carboxylic acid;1H-Indole-6-carboxylic acid, 2,3-dihydro-3,3-dimethyl-2-oxo-;3,3-dimethyl-2-oxo-indoline-6-carboxylic acid;MFCD20483257;3,3-dimethyl-2-oxo-1H-indole-6-carboxylic acid;SCHEMBL3839942;CHEMBL4127772;ARPWLTXDPCHBLE-UHFFFAOYSA-N;CFA26757;AKOS030527676;CS-W004479;SB65871;PS-19265;SY203370;3,3-Dimethyl-2-oxoindoline-6-carboxylicacid;FT-0709595;EN300-219951;P19007;Z1508956431;2,3-Dihydro-3,3-dimethyl-2-oxo-(1H)-indole-6-carboxylic acid	205.073893	1.12447	negative	enammol	pluskal_enammol_5003_E5_id
RUIQIGMFUGOJAU-UHFFFAOYSA-N	RUIQIGMFUGOJAU	CCN1C(=O)CCC(C(=O)O)C1c1ccncc1	CCN1C(=O)CCC(C(=O)O)C1c1ccncc1	1407412-59-2	1407412-59-2;1-Ethyl-6-oxo-2-(pyridin-4-yl)piperidine-3-carboxylic acid;rac-(2R,3R)-1-Ethyl-6-oxo-2-(pyridin-4-yl)piperidine-3-carboxylic acid;CGD09087;AKOS013384751;EN300-247727;1-Ethyl-6-oxo-2-(pyridin-4-yl)piperidine-3-carboxylicacid	248.116092	1.41109	both	enammol	pluskal_enammol_5003_E5_id
QYIVFNLMLRHHDH-UHFFFAOYSA-N	QYIVFNLMLRHHDH	Cc1nn(CCC(=O)O)c(C)c1C	Cc1nn(CCC(=O)O)c(C)c1C	3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoic acid	3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoic acid;890593-69-8;3-(3,4,5-trimethylpyrazol-1-yl)propanoic acid;3-(3,4,5-Trimethyl-pyrazol-1-yl)-propionic acid;3-(trimethyl-1H-pyrazol-1-yl)propanoic acid;MLS000067284;7H-Dodecafluoroheptanalacid;CHEMBL1306719;DTXSID90360266;HMS2499N18;BBL010701;MFCD06011102;STK387023;AKOS000270494;SMR000124763;VS-02628;BB 0219139;CS-0248777;EN300-41371;F3083-0420;Z274553590	182.105528	1.11893	positive	enammol	pluskal_enammol_5003_E5_id
KDKKRNOYSMNNJF-UHFFFAOYSA-N	KDKKRNOYSMNNJF	O=C(O)CC1CCCCNC1=O	O=C(O)CC1CCCCNC1=O	2-(2-oxoazepan-3-yl)acetic acid	2-(2-oxoazepan-3-yl)acetic acid;827-67-8;SCHEMBL1526694;2-(2-oxoazepan-3-yl)aceticacid;DTXSID501275645;AKOS022968649;Hexahydro-2-oxo-1H-azepine-3-acetic acid;EN300-198633;Z1262530899	171.089543	0.3774	positive	enammol	pluskal_enammol_5003_E5_id
ZJOPUBAGSPCYMR-UHFFFAOYSA-N	ZJOPUBAGSPCYMR	CC(C)NC(=O)NC1(C(=O)O)CCCCC1	CC(C)NC(=O)NC1(C(=O)O)CCCCC1	954278-81-0	954278-81-0;1-{[(propan-2-yl)carbamoyl]amino}cyclohexane-1-carboxylic acid;1-(propan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid;1-([(Propan-2-yl)carbamoyl]amino)cyclohexane-1-carboxylic acid;AKOS009145578;EN300-187179;Z278199834;1-{[(propan-2-yl)carbamoyl]amino}cyclohexane-1-carboxylicacid	228.147392	1.4814999999999994	both	enammol	pluskal_enammol_5003_E5_id
GFJLROCRRNBUIN-UHFFFAOYSA-N	GFJLROCRRNBUIN	O=C(O)c1cc(C2CCCO2)ncc1	O=C(O)c1cc(C2CCCO2)ncc1	2-(Oxolan-2-yl)pyridine-4-carboxylic acid	2-(Oxolan-2-yl)pyridine-4-carboxylic acid;1822828-04-5;2-(tetrahydrofuran-2-yl)isonicotinic acid;2-(Oxolan-2-yl)pyridine-4-carboxylicacid;EN300-240049;F2167-2579	193.073893	1.52188	both	enammol	pluskal_enammol_5003_E5_id
CFWWWVDWLUAXPU-UHFFFAOYSA-N	CFWWWVDWLUAXPU	Cc1cc(-n2nnc(C(=O)O)c2C)ccc1	Cc1cc(-n2nnc(C(=O)O)c2C)ccc1	5-methyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid	5-methyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;210159-14-1;5-methyl-1-(3-methylphenyl)triazole-4-carboxylic acid;MFCD02168479;STL139303;AKOS004123078;BS-4244;CS-0250503;EN300-51125;Z381397896;5-methyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylicacid	217.085127	1.2282	positive	enammol	pluskal_enammol_5003_E5_id
HHILOQLQBYEUTP-UHFFFAOYSA-N	HHILOQLQBYEUTP	Cc1n[nH]c(C)c1CC(=O)O	Cc1n[nH]c(C)c1CC(=O)O	32701-75-0	32701-75-0;(3,5-Dimethyl-1H-pyrazol-4-yl)acetic acid;2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid;(3,5-Dimethyl-1H-pyrazol-4-yl)-acetic acid;MFCD05677521;SCHEMBL2830618;DTXSID60366710;HMS1697E13;STK501287;AKOS000264090;SDCCGMLS-0065644.P001;BS-13380;BB 0241894;CS-0055088;FT-0745781;2-(3,5-dimethyl-1H-pyrazol-4-yl)aceticacid;EN300-12224;A924296;J-501108;Z57683752;F1727-0266;(3,5-Dimethyl-1H-pyrazol-4-yl)-acetic acid, AldrichCPR	154.074228	0.4895099999999996	positive	enammol	pluskal_enammol_5003_E5_id
YOEBAVRJHRCKRE-UHFFFAOYSA-N	YOEBAVRJHRCKRE	Cc1ccccc1C(=O)NCC(=O)O	Cc1ccccc1C(=O)NCC(=O)O	2-Methylhippuric acid	2-Methylhippuric acid;42013-20-7;o-Toluric acid;N-(o-Toluoyl)glycine;N-(2-Methylbenzoyl)glycine;o-Methylhippuric acid;2-(2-Methylbenzamido)acetic acid;2-Methyl Hippuric Acid;Glycine, N-(2-methylbenzoyl)-;2-[(2-Methylphenyl)Formamido]Acetic Acid;2-[(2-methylbenzoyl)amino]acetic acid;N-(o-Toluoyl)-glycine;MLS001002411;J043BCI40Z;CHEBI:68455;NSC-163983;N-(2-Methyl-d3-benzoyl-d4)glycine;SMR000368956;NSC 163983;UNII-J043BCI40Z;2-methylhippurate;EINECS 255-622-7;Opera_ID_915;ortho-methylhippuric acid;N-(Methylbenzoyl)glycine;N-(methylbenzoyl)-Glycine;TOLURIC ACID, O-;2-METHYLHIPPURICACID;Oprea1_321487;N-(2-methylbenzoyl)-Glycine;2-Methylhippuric acid, 98%;CHEMBL457228;SCHEMBL1285567;2-(2-Methylbenzamido)aceticacid;DTXSID60194818;HMS1755D21;HMS2688M04;MFCD00050991;N-[(2-methylphenyl)carbonyl]glycine;NSC163983;STL483031;AKOS000264575;[(2-Methylbenzoyl)amino]acetic acid #;CS-W015776;HY-W015060;NCGC00246096-01;AS-10313;DB-025911;FT-0613051;T0719;EN300-09391;D84129;M-3778;A825717;Q22132784;Z56983120	193.073893	0.7000000000000001	both	enammol	pluskal_enammol_5003_E6_id
PMAVPZICWJLCKI-UHFFFAOYSA-N	PMAVPZICWJLCKI	O=C(O)CNC(=O)C1CCCC1	O=C(O)CNC(=O)C1CCCC1	2-(cyclopentylformamido)acetic acid	2-(cyclopentylformamido)acetic acid;82291-54-1;2-(Cyclopentanecarboxamido)acetic acid;[(cyclopentylcarbonyl)amino]acetic acid;2-(cyclopentanecarbonylamino)acetic acid;2-[(CYCLOPENTYLCARBONYL)AMINO]ACETIC ACID;SCHEMBL1651905;2-(Cyclopentanecarboxamido)aceticacid;AKOS000131194;CS-0247554;EN300-36845;Z85886788	171.089543	0.3773999999999995	both	enammol	pluskal_enammol_5003_E6_id
WVABYIKIASMFFY-UHFFFAOYSA-N	WVABYIKIASMFFY	O=C1CCCc2c(ccc(C(=O)O)c2)N1	O=C1CCCc2c(ccc(C(=O)O)c2)N1	117030-69-0	117030-69-0;2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylic acid;2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepine-7-carboxylic acid;2-OXO-1,3,4,5-TETRAHYDRO-1-BENZAZEPINE-7-CARBOXYLIC ACID;SCHEMBL940361;MFCD10006181;AKOS009166056;CS-0120209;EN300-37288;2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylicacid	205.073893	1.1695699999999998	positive	enammol	pluskal_enammol_5003_E6_id
URJVHPYSDFTUKA-UHFFFAOYSA-N	URJVHPYSDFTUKA	O=C(O)c1nc2c(CCCC2)s1	O=C(O)c1nc2c(CCCC2)s1	1024058-35-2	"1024058-35-2;4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;4,5,6,7-Tetrahydrobenzo[d]thiazole-2-carboxylic acid;SCHEMBL15653322;MFCD03426896;AKOS006281459;PS-18367;CS-0119726;FT-0709122;C80001;EN300-267873;4,5,6,7-Tetrahydrobenzo[d]thiazole-2-carboxylicacid;4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOLE-2-CARBOXYLICACID;4,5,6,7-Tetrahydro-1,3-benzothiazole-2-carboxylic acid, AldrichCPR;sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate;1923051-62-0;""sodium;4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate"";OTAVA-BB 1368280;MFCD26940363;EN300-269264;sodium4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate"	183.0354	1.55597	positive	enammol	pluskal_enammol_5003_E6_id
CBGGWZGPODAQIL-UHFFFAOYSA-N	CBGGWZGPODAQIL	O=C(O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O	O=C(O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O	147269-16-7	147269-16-7;6-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid;6-(4-Chloro-phenyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid;6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carboxylic Acid;SCHEMBL17844580;DTXSID80405852;XFA26916;BBL012426;MFCD06653399;STK392493;STK632200;AKOS000271491;AKOS005564209;AS-54486;BB 0219149;CS-0207199;EN300-41504;S10547;6-(4-chlorophenyl)-2-hydroxypyridine-3-carboxylic acid;F2164-0022;Z421762896;6-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylicacid;6-(4-chlorophenyl)-1,2-dihydro-2-oxo-3-Pyridinecarboxylic acid	249.019271	2.8586600000000004	both	enammol	pluskal_enammol_5003_E6_id
RSWFHHWVFZWIMV-UHFFFAOYSA-N	RSWFHHWVFZWIMV	CCc1noc(C)c1C(=O)O	CCc1noc(C)c1C(=O)O	17147-85-2	17147-85-2;3-Ethyl-5-methylisoxazole-4-carboxylic acid;3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid;3-Ethyl-5-methyl-isoxazole-4-carboxylic acid;4-Isoxazolecarboxylic acid, 3-ethyl-5-methyl-;SCHEMBL2056999;5-Amino-2-chloro-3-picoline?;DTXSID90366228;RSWFHHWVFZWIMV-UHFFFAOYSA-N;MFCD03422293;STK431104;AKOS000302819;LS-01100;4-Isoxazolecarboxylicacid,3-ethyl-5-methyl-;5-Methyl-3-ethylisoxazole-4-carboxylic acid;BB 0257292;CS-0085340;FT-0677988;EN300-12328;A881927;3-Ethyl-5-methylisoxazole-4-carboxylic acid, 97%;J-010729;Z85923398	155.058243	1.07949	negative	enammol	pluskal_enammol_5003_E6_id
HPQLRFGZNVTZHW-UHFFFAOYSA-N	HPQLRFGZNVTZHW	CC(=O)Nc1ccccc1C(F)(F)C(=O)O	CC(=O)Nc1ccccc1C(F)(F)C(=O)O	2-(2-acetamidophenyl)-2,2-difluoroacetic acid	2-(2-acetamidophenyl)-2,2-difluoroacetic acid;197067-38-2;AKOS033814547;2-(2-acetamidophenyl)-2,2-difluoroaceticacid;EN300-218715;Z2234631217	229.05505	1.38608	both	enammol	pluskal_enammol_5003_E6_id
FYEYFUIBSCBRKD-UHFFFAOYSA-N	FYEYFUIBSCBRKD	CCc1nc(C(=O)O)nn1-c1ccccc1	CCc1nc(C(=O)O)nn1-c1ccccc1	5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid	5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid;1155462-78-4;5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid;SCHEMBL21816280;AKOS008139830;EN300-80243;5-ethyl-1-phenyl-1H-1,2,4-triazole-3-carboxylicacid;Z445140604	217.085127	1.22847	positive	enammol	pluskal_enammol_5003_E6_id
JLDIHJOTWRRRRZ-UHFFFAOYSA-N	JLDIHJOTWRRRRZ	CCc1nc(C(=O)O)c(C)o1	CCc1nc(C(=O)O)c(C)o1	113366-77-1	113366-77-1;2-Ethyl-5-methyl-1,3-oxazole-4-carboxylic acid;4-Oxazolecarboxylicacid,2-ethyl-5-methyl-(9CI);2-Ethyl-5-methyloxazole-4-carboxylic acid;SCHEMBL9917050;DTXSID30550760;AKOS011518030;2-Ethyl-5-methyloxazole-4-carboxylicacid;CS-0239355;EN300-210880;Z969117658	155.058243	1.0794899999999998	positive	enammol	pluskal_enammol_5003_E7_id
PYBUBSXEEWCBEK-UHFFFAOYSA-N	PYBUBSXEEWCBEK	Cc1c(C(=O)O)sc(C2CC2)n1	Cc1c(C(=O)O)sc(C2CC2)n1	2-cyclopropyl-4-methyl-1,3-thiazole-5-carboxylic acid	2-cyclopropyl-4-methyl-1,3-thiazole-5-carboxylic acid;136204-42-7;2-cyclopropyl-4-methylthiazole-5-carboxylic acid;SCHEMBL6761817;MFCD11207790;AKOS009327962;SY157104;CS-0234999;EN300-151591;2-cyclopropyl-4-methyl-1,3-thiazole-5-carboxylicacid;Z384974776	183.0354	1.86299	positive	enammol	pluskal_enammol_5003_E7_id
CGMNZWYGTFJKTF-UHFFFAOYSA-N	CGMNZWYGTFJKTF	O=C(O)c1c(C2CC2)oc(-c2ccccc2)n1	O=C(O)c1c(C2CC2)oc(-c2ccccc2)n1	5-CYCLOPROPYL-2-PHENYL-1,3-OXAZOLE-4-CARBOXYLIC ACID	5-CYCLOPROPYL-2-PHENYL-1,3-OXAZOLE-4-CARBOXYLIC ACID;1016761-70-8;AKOS000152252;EN300-54815;Z281876630;5-CYCLOPROPYL-2-PHENYL-1,3-OXAZOLE-4-CARBOXYLICACID	229.073893	2.42776	positive	enammol	pluskal_enammol_5003_E7_id
JACZWLDAHFCGCC-UHFFFAOYSA-N	JACZWLDAHFCGCC	CC(=O)N1CCCCC1C(=O)O	CC(=O)N1CCCCC1C(=O)O	1-acetylpiperidine-2-carboxylic acid	1-acetylpiperidine-2-carboxylic acid;35677-87-3;1-ACETYL-2-PIPERIDINECARBOXYLIC ACID;1-Acetyl-piperidine-2-carboxylic acid;acetylpipecolic acid;SCHEMBL1840265;MFCD09044120;AKOS000128241;AKOS017272344;SB41972;AM803771;LS-09383;PD037910;CS-0037902;EN300-51436;Z85895893	171.089543	0.4719999999999999	both	enammol	pluskal_enammol_5003_E7_id
FZXIFTMHVUISOO-UHFFFAOYSA-N	FZXIFTMHVUISOO	NC1(C(=O)O)CCOc2ccccc21	NC1(C(=O)O)CCOc2ccccc21	412924-90-4	412924-90-4;4-AMINOCHROMANE-4-CARBOXYLIC ACID;4-aminochroman-4-carboxylic Acid;4-amino-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid;4-amino-2,3-dihydrochromene-4-carboxylic acid;4-aminochroman-4-carboxylicAcid;SCHEMBL10759714;DTXSID50402277;MFCD02662634;AKOS000183717;AKOS016051416;BS-12228;EN300-71337;Z317024734	193.073893	0.1905799999999999	positive	enammol	pluskal_enammol_5003_E7_id
QESXXFDZRITHKE-UHFFFAOYSA-N	QESXXFDZRITHKE	O=C(O)c1cc(N2CCCC2=O)ccc1	O=C(O)c1cc(N2CCCC2=O)ccc1	3-(2-oxopyrrolidin-1-yl)benzoic acid	3-(2-oxopyrrolidin-1-yl)benzoic acid;515813-05-5;3-(2-Oxo-pyrrolidin-1-yl)-benzoic acid;MFCD01422242;3-(2-Oxo-1-pyrrolidinyl)benzoic acid;3-(2-oxo-pyrrolidin-1-yl)benzoic acid;ChemDiv3_012916;MLS000095783;SCHEMBL351439;CHEMBL1569147;DTXSID20390531;QESXXFDZRITHKE-UHFFFAOYSA-N;HMS1509L02;HMS2436D22;HMS3535N14;AMY21077;BBL010121;STK711177;3-(2-oxopyrrolidin-1-yl)benzoicacid;AKOS000122777;CCG-200051;3-(2-Ketopyrrolidin-1-yl)benzoic acid;BS-11762;SMR000031331;SY079394;CS-0037498;EU-0029304;FT-0710578;EN300-12466;SR-01000092920;3-(2-Oxo-1-pyrrolidinyl)benzoic acid, AldrichCPR;J-510547;SR-01000092920-1;Z94612992;F3308-1198	205.073893	1.07628	positive	enammol	pluskal_enammol_5003_E7_id
PJFMCUUQPDTFCH-UHFFFAOYSA-N	PJFMCUUQPDTFCH	O=C(O)c1cn(-c2cc(Cl)ccc2)c(=O)cc1	O=C(O)c1cn(-c2cc(Cl)ccc2)c(=O)cc1	1-(3-chlorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-(3-chlorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid;1284635-72-8;1-(3-chlorophenyl)-6-oxopyridine-3-carboxylic acid;SCHEMBL16672424;AKOS010995625;EN300-106053;Z854062344;1-(3-chlorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylicacid	249.019271	2.8442700000000007	both	enammol	pluskal_enammol_5003_E7_id
XQHFXHJFQUJJHJ-UHFFFAOYSA-N	XQHFXHJFQUJJHJ	CCn1cnnc1-c1ccc(C(=O)O)cc1	CCn1cnnc1-c1ccc(C(=O)O)cc1	4-(4-ethyl-4H-1,2,4-triazol-3-yl)benzoic acid	4-(4-ethyl-4H-1,2,4-triazol-3-yl)benzoic acid;1343121-90-3;4-(4-ethyl-1,2,4-triazol-3-yl)benzoic acid;AKOS012222111;CS-0222963;EN300-113368;4-(4-ethyl-4H-1,2,4-triazol-3-yl)benzoicacid;Z1041130858	217.085127	1.22847	both	enammol	pluskal_enammol_5003_E7_id
OYDQYWLLZLOLAJ-UHFFFAOYSA-N	OYDQYWLLZLOLAJ	Cc1nn(-c2ncc(C(=O)O)cc2)c(C)c1	Cc1nn(-c2ncc(C(=O)O)cc2)c(C)c1	1052558-30-1	1052558-30-1;6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-3-carboxylic acid;6-(3,5-dimethyl-1H-pyrazol-1-yl)nicotinic acid;6-(3,5-Dimethyl-pyrazol-1-yl)-nicotinic acid;6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylic acid;SCHEMBL14822075;CSB55830;MFCD09260341;STK932465;AKOS000146496;CCG-127364;BB 0218565;CS-0247543;EN300-36811;AP-501/43397464;BRD-K87432878-001-01-3;Z240114874;6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-3-carboxylicacid	217.085127	1.2281999999999995	both	enammol	pluskal_enammol_5003_E8_id
TWNQWBBLAMCLMM-UHFFFAOYSA-N	TWNQWBBLAMCLMM	Cn1cc(CCC(=O)O)nn1	Cn1cc(CCC(=O)O)nn1	28819-28-5	28819-28-5;3-(1-methyl-1H-1,2,3-triazol-4-yl)propanoic acid;3-(1-methyltriazol-4-yl)propanoic acid;SCHEMBL10626243;MFCD20640739;AKOS022905271;PS-19371;SY212706;E88433;EN300-306047;3-(1-methyl-1H-1,2,3-triazol-4-yl)propanoicacid;Z1262517728	155.069477	-0.22241	both	enammol	pluskal_enammol_5003_E8_id
NYAXGIZPADNVKN-UHFFFAOYSA-N	NYAXGIZPADNVKN	CNC(C(=O)O)c1ccc(F)cc1	CNC(C(=O)O)c1ccc(F)cc1	2-(4-fluorophenyl)-2-(methylamino)acetic acid	2-(4-fluorophenyl)-2-(methylamino)acetic acid;689254-66-8;(4-fluorophenyl)(methylamino)acetic acid;SCHEMBL558020;MFCD12047919;AKOS005265665;BS-12323;2-(4-fluorophenyl)-2-(methylamino)aceticacid;EN300-96377;Z446011670	183.069557	1.1160899999999998	positive	enammol	pluskal_enammol_5003_E8_id
WIFHVMCJQJLZNM-UHFFFAOYSA-N	WIFHVMCJQJLZNM	CC(C)C1(C(=O)O)CNC(=O)C1	CC(C)C1(C(=O)O)CNC(=O)C1	5-oxo-3-(propan-2-yl)pyrrolidine-3-carboxylic acid	5-oxo-3-(propan-2-yl)pyrrolidine-3-carboxylic acid;1513302-54-9;5-oxo-3-propan-2-ylpyrrolidine-3-carboxylic acid;AKOS023253361;AT19132;EN300-211203;5-oxo-3-(propan-2-yl)pyrrolidine-3-carboxylicacid;3-ISOPROPYL-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID;Z1813206255	171.089543	0.2333	both	enammol	pluskal_enammol_5003_E8_id
FWJIAMUVXKCWND-UHFFFAOYSA-N	FWJIAMUVXKCWND	COc1c(-c2ccccn2)cc(C(=O)O)cc1	COc1c(-c2ccccn2)cc(C(=O)O)cc1	4-methoxy-3-(pyridin-2-yl)benzoic acid	4-methoxy-3-(pyridin-2-yl)benzoic acid;865350-38-5;4-methoxy-3-pyridin-2-ylbenzoic acid;SCHEMBL13117741;AKOS012990187;4-methoxy-3-(pyridin-2-yl)benzoicacid;EN300-117845;Z1143356096	229.073893	1.5582599999999998	positive	enammol	pluskal_enammol_5003_E8_id
CYJJAMFJIALZKJ-UHFFFAOYSA-N	CYJJAMFJIALZKJ	CC(C)n1ncc2cc(C(=O)O)cnc21	CC(C)n1ncc2cc(C(=O)O)cnc21	1-isopropyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid	1-isopropyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;923689-61-6;1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid;SCHEMBL4432096;MFCD08444469;AKOS000199353;CS-0242919;EN300-25681;AB00789347-01;Z212171860;1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	205.085127	1.22727	both	enammol	pluskal_enammol_5003_E8_id
DSEUUJNFENYHDY-UHFFFAOYSA-N	DSEUUJNFENYHDY	CC(=O)NCc1ccc(C(=O)O)cc1	CC(=O)NCc1ccc(C(=O)O)cc1	4-(acetamidomethyl)benzoic acid	4-(acetamidomethyl)benzoic acid;1205-58-9;4-[(acetylamino)methyl]benzoic acid;Benzoic acid, 4-[(acetylamino)methyl]-;MLS000773844;SMR000364674;4-((ACETYLAMINO)METHYL)BENZOIC ACID;4-(acetylaminomethyl)benzoic acid;4-acetamidomethylbenzoic acid;4-(acetamidomethyl)benzoicacid;CHEMBL274499;cid_506064;SCHEMBL5374862;BDBM90608;DTXSID80333444;DSEUUJNFENYHDY-UHFFFAOYSA-N;HMS2747G17;MFCD06655692;4-[(Acetylamino)methyl]-benzoic acid;AKOS000104754;BS-26306;4-[(ACETYLAMINO)METHYL]BENZOICACID;CS-0159997;EN300-13164;J-004359;Z71394357	193.073893	0.91148	both	enammol	pluskal_enammol_5003_E8_id
HWHHZTHVYFDJNK-UHFFFAOYSA-N	HWHHZTHVYFDJNK	COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1	COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1	54001-16-0	54001-16-0;2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic Acid;2-(4-Methoxyphenyl)-4-methylthiazole-5-carboxylic acid;MFCD06857928;SCHEMBL3419091;DTXSID60407177;HWHHZTHVYFDJNK-UHFFFAOYSA-N;BBL030709;STL163863;AKOS000273560;AS-70916;CS-0308930;EN300-14125;D96053;2-(4-Methoxyphenyl)-4-methylthiazole-5-carboxylicacid;Z96093363;2-(4-methoxyphenyl)-4-methyl-5-thiazolecarboxylic acid;4-Methyl-2-(4-methoxyphenyl)thiazole-5-carboxylic acid;F3284-7865;2-(4-Methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid, AldrichCPR	249.045964	1.87347	both	enammol	pluskal_enammol_5003_E8_id
CPGFMWPQXUXQRX-UHFFFAOYSA-N	CPGFMWPQXUXQRX	NC(CC(=O)O)c1ccc(F)cc1	NC(CC(=O)O)c1ccc(F)cc1	3-amino-3-(4-fluorophenyl)propanoic acid	3-amino-3-(4-fluorophenyl)propanoic acid;325-89-3;3-Amino-3-(4-fluorophenyl)propionic acid;MFCD00181811;3-(p-fluorophenyl)-dl-beta-alanine;3-Amino-3-(4-fluoro-phenyl)-propionic acid;h-d-beta-phe(4-f)-oh;dl-3-amino-3-(4-fluoro-phenyl)-propionic acid;MFCD03840458;3-(4-Fluorophenyl)-beta-alanine;Oprea1_786137;SCHEMBL1310948;CHEMBL1618942;beta-4-fluorophenyl-beta-alanine;dipentamethylenethiuramtetrasulfide;DTXSID20934373;BCP11675;3-(4-Fluorophenyl)-beta-alanine #;BBL004561;STK391433;AKOS000111376;AKOS016043239;AB16446;AB16447;CS-W017054;3-amino-3-(p-fluorophenyl)propionic acid;AC-23771;SY007326;SY064269;AM20060940;BB 0238472;FT-0614947;FT-0630235;FT-0630331;EN300-05783;rac-3-amino-3-(4-fluorophenyl)propanoic acid;Propanoic acid, 3-amino-3-(4-fluorophenyl)-;3-Amino-3-(4-fluorophenyl)propionic acid, 97%;AB00096942-01;6R-0615;SR-01000597125;J-008864;J-018794;J-502207;SR-01000597125-1;Z56921163	183.069557	1.24549	missing	enammol	pluskal_enammol_5003_E9_id
WMLJYVSRHSZWQY-UHFFFAOYSA-N	WMLJYVSRHSZWQY	CC(=O)NC1(C(=O)O)CCCC1	CC(=O)NC1(C(=O)O)CCCC1	1-acetamidocyclopentane-1-carboxylic acid	1-acetamidocyclopentane-1-carboxylic acid;4854-46-0;1-Acetamidocyclopentanecarboxylic acid;MLS000738007;1-(acetylamino)cyclopentanecarboxylic acid;Cyclopentanecarboxylicacid, 1-(acetylamino)-;SCHEMBL1573844;CHEMBL1416412;NIOSH/GY2610000;DTXSID20281738;CHEBI:195588;HMS2753O23;NSC22847;1-Acetamidocyclopentanecarboxylicacid;NSC-22847;AKOS005362740;1-Acetylaminocyclopentanecarboxylic acid;CB 1709;NCGC00246920-01;Cyclopentanecarboxylic acid, 1-acetamido-;SMR000393684;CS-0217294;FT-0722305;GY26100000;EN300-73011;A1-00925;Z234898151	171.089543	0.5198999999999996	both	enammol	pluskal_enammol_5003_E9_id
SNBGDEQZDNBIGF-UHFFFAOYSA-N	SNBGDEQZDNBIGF	Cc1cc2cn(CCC(=O)O)nc2nc1	Cc1cc2cn(CCC(=O)O)nc2nc1	3-(5-methyl-2H-pyrazolo[3,4-b]pyridin-2-yl)propanoic acid	3-(5-methyl-2H-pyrazolo[3,4-b]pyridin-2-yl)propanoic acid;1245807-85-5;3-(5-methylpyrazolo[3,4-b]pyridin-2-yl)propanoic acid;3-{5-methyl-2H-pyrazolo[3,4-b]pyridin-2-yl}propanoic acid;DTXSID901218788;MFCD15976342;STL414799;AKOS005169328;CS-0264317;EN300-92581;5-Methyl-2H-pyrazolo[3,4-b]pyridine-2-propanoic acid;Z1263738475;3-(5-methyl-2H-pyrazolo[3,4-b]pyridin-2-yl)propanoicacid	205.085127	0.7312899999999998	both	enammol	pluskal_enammol_5003_E9_id
SXTVMFVDIXCXFW-UHFFFAOYSA-N	SXTVMFVDIXCXFW	CC(C)c1nc(C(=O)O)nn1-c1ccccc1F	CC(C)c1nc(C(=O)O)nn1-c1ccccc1F	1-(2-fluorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid	1-(2-fluorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid;1155460-50-6;1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid;AKOS009844689;EN300-91241;Z445140332;1-(2-fluorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylicacid	249.091355	1.92857	positive	enammol	pluskal_enammol_5003_E9_id
LNDZESDZHPDHJN-UHFFFAOYSA-N	LNDZESDZHPDHJN	COc1ccc(-c2cc(C(=O)O)cnc2)cc1	COc1ccc(-c2cc(C(=O)O)cnc2)cc1	887973-52-6	887973-52-6;5-(4-METHOXYPHENYL)NICOTINIC ACID;5-(4-methoxyphenyl)pyridine-3-carboxylic Acid;5-(4-Methoxyphenyl)nicotinicacid;SCHEMBL24499480;DTXSID30406238;5-(4-Methoxyphenyl)-nicotinic acid;MFCD06254785;AKOS002664488;AB23709;BS-29711;BB 0222892;CS-0206514;EN300-106285;A842905;J-516261;Z825018916	229.073893	1.55826	both	enammol	pluskal_enammol_5003_E9_id
INOUVVOCLUGPBQ-UHFFFAOYSA-N	INOUVVOCLUGPBQ	Cn1ccc(Nc2ccc(C(=O)O)cc2)n1	Cn1ccc(Nc2ccc(C(=O)O)cc2)n1	4-[(1-methyl-1H-pyrazol-3-yl)amino]benzoic acid	4-[(1-methyl-1H-pyrazol-3-yl)amino]benzoic acid;1501642-68-7;4-[(1-methylpyrazol-3-yl)amino]benzoic acid;BKC64268;AKOS018337361;EN300-305141;4-[(1-methyl-1H-pyrazol-3-yl)amino]benzoicacid;Z1343572427	217.085127	1.0459699999999998	positive	enammol	pluskal_enammol_5003_E9_id
RVSBPEJBKHUQRY-UHFFFAOYSA-N	RVSBPEJBKHUQRY	Cc1cc(=O)c(C(=O)O)cn1C1CC1	Cc1cc(=O)c(C(=O)O)cn1C1CC1	1516571-42-8	1516571-42-8;1-cyclopropyl-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid;1-cyclopropyl-6-methyl-4-oxopyridine-3-carboxylic acid;SCHEMBL15486115;AKOS023255065;EN300-199995;Z1813166303;1-cyclopropyl-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylicacid	193.073893	1.98029	positive	enammol	pluskal_enammol_5003_E9_id
RUKMIOZCNDLJKL-UHFFFAOYSA-N	RUKMIOZCNDLJKL	CC(C)n1cc(C(=O)O)nn1	CC(C)n1cc(C(=O)O)nn1	1249780-66-2	1249780-66-2;1-ISOPROPYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID;1-(PROPAN-2-YL)-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID;1-propan-2-yltriazole-4-carboxylic acid;SCHEMBL6071498;MFCD16666471;AKOS011338337;AB71490;SY198877;WS-01887;CS-0239847;E72181;EN300-219900;1-ISOPROPYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLICACID;Z931062842;1-Isopropyl-1H-1,2,3-triazole-4-carboxylic acid, AldrichCPR	155.069477	0.5024899999999999	positive	enammol	pluskal_enammol_5003_E9_id
WRESJPKJERQPHN-UHFFFAOYSA-N	WRESJPKJERQPHN	O=C(O)c1cn2cc(C(F)(F)F)nc2cc1	O=C(O)c1cn2cc(C(F)(F)F)nc2cc1	2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylic acid	2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylic acid;1247585-85-8;SCHEMBL16739619;AKOS010811386;CS-0096995;EN300-140550;Z825455554;2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carboxylicacid	230.030312	1.7276699999999998	both	enammol	pluskal_enammol_5003_E10_id
OSXLFFPDLUKKBD-UHFFFAOYSA-N	OSXLFFPDLUKKBD	CCNc1c2ccc(C(=O)O)cc2ncn1	CCNc1c2ccc(C(=O)O)cc2ncn1	4-(ethylamino)quinazoline-7-carboxylic acid	4-(ethylamino)quinazoline-7-carboxylic acid;1343229-66-2;AKOS012567125;4-(ethylamino)quinazoline-7-carboxylicacid;EN300-234130;Z1117878516	217.085127	0.8960599999999999	both	enammol	pluskal_enammol_5003_E10_id
MLYVSXUFKSLCGA-UHFFFAOYSA-N	MLYVSXUFKSLCGA	O=C(O)CC1CCCCC(=O)N1	O=C(O)CC1CCCCC(=O)N1	2-(7-oxoazepan-2-yl)acetic acid	2-(7-oxoazepan-2-yl)acetic acid;199436-36-7;SCHEMBL6797323;2-(7-oxoazepan-2-yl)aceticacid;AKOS026741722;EN300-198226;Z1262554304	171.089543	0.5199	both	enammol	pluskal_enammol_5003_E10_id
JMMZRRDWPNYJSP-UHFFFAOYSA-N	JMMZRRDWPNYJSP	O=C(O)C1(NC2CC2)CCC1	O=C(O)C1(NC2CC2)CCC1	1-(cyclopropylamino)cyclobutane-1-carboxylic acid	1-(cyclopropylamino)cyclobutane-1-carboxylic acid;1251286-12-0;BAC28612;AKOS011676026;EN300-213079;1-(cyclopropylamino)cyclobutane-1-carboxylicacid;Z979749396	155.094629	0.7456999999999996	positive	enammol	pluskal_enammol_5003_E10_id
OMBSJXKIDSUKKC-UHFFFAOYSA-N	OMBSJXKIDSUKKC	COc1cccc(C2C(C(=O)O)CC(=O)N2C)c1	COc1cccc(C2C(C(=O)O)CC(=O)N2C)c1	2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid	2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid;75810-51-4;MFCD07379676;SCHEMBL11488063;BBL030772;STK936753;AKOS005666120;VS-10028;CS-0245277;EN300-302668;2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylicacid	249.100108	0.7820799999999999	both	enammol	pluskal_enammol_5003_E10_id
WPHGIIWEXHFKHI-UHFFFAOYSA-N	WPHGIIWEXHFKHI	CC(=O)N(C)c1ccc(C(=O)O)cc1	CC(=O)N(C)c1ccc(C(=O)O)cc1	26961-99-9	26961-99-9;4-[acetyl(methyl)amino]benzoic acid;4-(N-Methylacetamido)benzoic acid;NSC138296;SCHEMBL8953838;4-(N-Methylacetamido)benzoicacid;DTXSID00300673;WPHGIIWEXHFKHI-UHFFFAOYSA-N;BBA96199;AKOS022644294;NSC-138296;4-(N-acetyl-N-methylamino)benzoic acid;4-(N-acetyl-N-methyl-amino)benzoic acid;BS-32201;CS-0116676;EN300-186835;Z1262515023	193.073893	0.93218	both	enammol	pluskal_enammol_5003_E10_id
PDYABMIUDRMKQX-UHFFFAOYSA-N	PDYABMIUDRMKQX	Cc1noc(C)c1CC(C)C(=O)O	Cc1noc(C)c1CC(C)C(=O)O	3-(dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid	3-(dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid;893641-05-9;3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid;AKOS003673061;AKOS017504306;EN300-82839;3-(dimethyl-1,2-oxazol-4-yl)-2-methylpropanoicacid;Z1238543558	183.089543	1.39051	both	enammol	pluskal_enammol_5003_E10_id
RDFKCZQFWJDUEX-UHFFFAOYSA-N	RDFKCZQFWJDUEX	Cc1cc(C(=O)O)c2c(C)nn(C)c2n1	Cc1cc(C(=O)O)c2c(C)nn(C)c2n1	1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;886503-44-2;1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid;MFCD06739303;SCHEMBL3717109;CHEMBL3962575;BDBM238178;BBL030638;STK350132;AKOS000263648;VS-09941;CS-0243736;EN300-26766;US9394303, 5;Z234808484;1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid;1,3,6-trimethyl-1 h-pyrazolo[3,4-b]pyridine-4-carboxylic acid	205.085127	0.69079	both	enammol	pluskal_enammol_5003_E10_id
JTTJVZMRWYUXBW-UHFFFAOYSA-N	JTTJVZMRWYUXBW	CCn1ncc2c(C(=O)O)cc(C)nc21	CCn1ncc2c(C(=O)O)cc(C)nc21	1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;934062-76-7;MFCD06805326;1-Ethyl-6-methyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-ethyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;BBL038068;STK347032;AKOS000147780;CS-0264346;EN300-92627;Z240122480;1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid	205.085127	0.9199799999999998	both	enammol	pluskal_enammol_5003_E11_id
ATQBNDWOAWTPPU-UHFFFAOYSA-N	ATQBNDWOAWTPPU	Cn1cc(Nc2ccccc2)c(C(=O)O)n1	Cn1cc(Nc2ccccc2)c(C(=O)O)n1	1-methyl-4-(phenylamino)-1H-pyrazole-3-carboxylic acid	1-methyl-4-(phenylamino)-1H-pyrazole-3-carboxylic acid;93703-06-1;AKOS022652464;EN300-247579;1-methyl-4-(phenylamino)-1H-pyrazole-3-carboxylicacid;Z1508990624	217.085127	1.0459699999999998	positive	enammol	pluskal_enammol_5003_E11_id
IZYVXHFFMVERIR-UHFFFAOYSA-N	IZYVXHFFMVERIR	CCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1	CCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1	1-(4-chlorophenyl)-5-ethyl-1H-pyrazole-4-carboxylic acid	1-(4-chlorophenyl)-5-ethyl-1H-pyrazole-4-carboxylic acid;1152881-17-8;1-(4-chlorophenyl)-5-ethylpyrazole-4-carboxylic acid;CWB88117;AKOS005865094;CS-0234367;EN300-141216;1-(4-chlorophenyl)-5-ethyl-1H-pyrazole-4-carboxylicacid	250.050905	2.4868700000000006	positive	enammol	pluskal_enammol_5003_E11_id
GIWOPLYATAWBPZ-UHFFFAOYSA-N	GIWOPLYATAWBPZ	CN(C)c1ncc(C(=O)O)o1	CN(C)c1ncc(C(=O)O)o1	2-(dimethylamino)-1,3-oxazole-5-carboxylic acid	2-(dimethylamino)-1,3-oxazole-5-carboxylic acid;1367952-05-3;2-(Dimethylamino)oxazole-5-carboxylic acid;SCHEMBL16822656;MFCD22069604;AKOS022715801;2-(Dimethylamino)oxazole-5-carboxylicacid;AS-67478;CS-0037988;EN300-137243;W10797;Z1416192484	156.053492	0.00348	positive	enammol	pluskal_enammol_5003_E11_id
VCOQVAJFXPHUAM-UHFFFAOYSA-N	VCOQVAJFXPHUAM	CC(=O)N(C)c1ccccc1C(=O)O	CC(=O)N(C)c1ccccc1C(=O)O	2-[acetyl(methyl)amino]benzoic acid	2-[acetyl(methyl)amino]benzoic acid;78944-67-9;2-(N-methylacetamido)benzoic acid;o-(N-Methylacetamido)benzoic acid;Benzoic acid,2-(acetylmethylamino)-;Benzoic acid, 2-((acetylmethyl)amino)-;BRN 2723875;2-((Acetylmethyl)amino)benzoic acid;Cambridge id 5107707;CBDivE_013247;4-14-00-01043 (Beilstein Handbook Reference);SCHEMBL3930397;2-(N-methylacetamido)benzoicacid;DTXSID00229395;HMS1577F05;MFCD00514134;AKOS000264183;CS-0243276;EN300-26179;Z220639108	193.073893	0.93218	both	enammol	pluskal_enammol_5003_E11_id
DQWOGVRDVPVNQZ-UHFFFAOYSA-N	DQWOGVRDVPVNQZ	Cc1c(C(=O)O)oc(CC(C)C)n1	Cc1c(C(=O)O)oc(CC(C)C)n1	4-methyl-2-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid	4-methyl-2-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid;1267024-59-8;AKOS014313493;EN300-172625;Z1251361188;4-methyl-2-(2-methylpropyl)-1,3-oxazole-5-carboxylicacid	183.089543	1.71559	both	enammol	pluskal_enammol_5003_E11_id
IWQCDGQOZWSPJD-UHFFFAOYSA-N	IWQCDGQOZWSPJD	O=C(O)c1cc2nc(C(F)(F)F)cn2cc1	O=C(O)c1cc2nc(C(F)(F)F)cn2cc1	2-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylic acid	2-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylic acid;1260777-52-3;SCHEMBL22747159;IWQCDGQOZWSPJD-UHFFFAOYSA-N;MFCD11976234;AKOS013720405;CS-0309309;EN300-172801;2-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylicacid	230.030312	1.72767	both	enammol	pluskal_enammol_5003_E11_id
VWQKLKHJGPCATE-UHFFFAOYSA-N	VWQKLKHJGPCATE	CC(=O)NC(C)(C(=O)O)C1CC1	CC(=O)NC(C)(C(=O)O)C1CC1	2-cyclopropyl-2-acetamidopropanoic acid	2-cyclopropyl-2-acetamidopropanoic acid;95525-82-9;2-acetamido-2-cyclopropylpropanoic acid;N-acetyl-2-cyclopropylalanine;MFCD11105889;2-cyclopropyl-2-acetamidopropanoicacid;AKOS009340782;BS-12188;CS-0257356;EN300-67073;N-Acetyl-2-cyclopropylalanine (Ac-DL-aMeGly(cPr)-OH);Z385440544	171.089543	0.3757999999999996	both	enammol	pluskal_enammol_5003_E11_id
SAZZTADGKDAIAE-UHFFFAOYSA-N	SAZZTADGKDAIAE	Cc1nn(-c2ccc(C(=O)O)cc2)c(C)n1	Cc1nn(-c2ccc(C(=O)O)cc2)c(C)n1	858003-28-8	858003-28-8;4-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)benzoic acid;4-(dimethyl-1H-1,2,4-triazol-1-yl)benzoic acid;4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid;MFCD14630790;AKOS008146588;DS-9255;CS-0186862;EN300-93007;C76773;A918038;4-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)benzoicacid;Z803125252	217.085127	1.2282	both	enammol	pluskal_enammol_5003_E12_id
KGOXEOVTUNSMPR-UHFFFAOYSA-N	KGOXEOVTUNSMPR	O=C(O)c1cc2c(cc1)nc(C(F)(F)F)[nH]2	O=C(O)c1cc2c(cc1)nc(C(F)(F)F)[nH]2	82791-93-3	82791-93-3;2-Trifluoromethyl-1H-benzoimidazole-5-carboxylic acid;2-(trifluoromethyl)-1H-benzimidazole-5-carboxylic acid;2-Trifluoromethyl-3H-benzoimidazole-5-carboxylic acid;2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid;MFCD01309785;MLS000029152;2-(trifluoromethyl)-1h-benzo[d]imidazole-6-carboxylic acid;SMR000010422;2-(Trifluoromethyl)-1H-benzo[d]imidazole-5-carboxylic acid;2-(Trifluoromethyl)-1H-benzoimidazole-5-carboxylic acid;KGOXEOVTUNSMPR-UHFFFAOYSA-N;cid_646135;SCHEMBL2923502;2-(Trifluoromethyl)-1H-benzimidazolyl-5-carboxylic acid;CHEMBL1385850;BDBM41281;DTXSID30349419;HMS2420I12;STK501668;AKOS000267892;AKOS000301850;AS-9678;BP-10537;CS-0078993;EN300-44222;A922916;AJ-292/11360017;2-Trifluoromethyl-1H-benzimidazole-5-carboxylic acid;Z57234694;2-(Trifluoromethyl)-1H-benzimidazole-5-carboxylic acid, AldrichCPR	230.030312	1.74206	both	enammol	pluskal_enammol_5003_E12_id
XHYADCZIBMBFHO-UHFFFAOYSA-N	XHYADCZIBMBFHO	CCC(=O)N1CCC(C(=O)O)C1	CCC(=O)N1CCC(C(=O)O)C1	1-propanoylpyrrolidine-3-carboxylic acid	1-propanoylpyrrolidine-3-carboxylic acid;1245614-91-8;SCHEMBL3288960;AKOS006238631;1-propanoylpyrrolidine-3-carboxylicacid;CS-0223146;EN300-114133;F8881-1638;Z1078654016	171.089543	0.3294999999999998	both	enammol	pluskal_enammol_5003_E12_id
MMJYFEBZBADSNQ-UHFFFAOYSA-N	MMJYFEBZBADSNQ	CN(C)C(=O)c1ccccc1C(=O)O	CN(C)C(=O)c1ccccc1C(=O)O	2-(dimethylcarbamoyl)benzoic acid	2-(dimethylcarbamoyl)benzoic acid;20320-37-0;N,N-Dimethylphthalamic acid;2-[(DIMETHYLAMINO)CARBONYL]BENZOIC ACID;SCHEMBL1018643;2-(dimethylcarbamoyl)benzoicacid;NIOSH/TH7125750;Phthalamic acid, N,N-dimethyl-;DTXSID40324914;MFCD01755760;NSC407974;AKOS000139809;NSC-407974;BS-27801;CS-0208475;TH71257500;EN300-73397	193.073893	0.97718	missing	enammol	pluskal_enammol_5003_E12_id
XFKDYQSOMMGWGM-UHFFFAOYSA-N	XFKDYQSOMMGWGM	CCc1c(C(=O)O)cnn1-c1ccccc1Cl	CCc1c(C(=O)O)cnn1-c1ccccc1Cl	1-(2-chlorophenyl)-5-ethyl-1H-pyrazole-4-carboxylic acid	1-(2-chlorophenyl)-5-ethyl-1H-pyrazole-4-carboxylic acid;1154284-31-7;1-(2-chlorophenyl)-5-ethylpyrazole-4-carboxylic acid;AKOS005831912;CS-0236952;EN300-175564;Z415742494;1-(2-chlorophenyl)-5-ethyl-1H-pyrazole-4-carboxylicacid	250.050905	2.4868700000000006	positive	enammol	pluskal_enammol_5003_E12_id
SXCXVIBZRADHQB-UHFFFAOYSA-N	SXCXVIBZRADHQB	COc1cc(C(=O)O)nn1C	COc1cc(C(=O)O)nn1C	139297-51-1	139297-51-1;5-METHOXY-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;1H-Pyrazole-3-carboxylic acid, 5-methoxy-1-methyl-;5-METHOXY-1-METHYLPYRAZOLE-3-CARBOXYLIC ACID;1H-Pyrazole-3-carboxylicacid,5-methoxy-1-methyl-(9CI);5-methoxy-1-methyl-1H-pyrazole-3-carboxylic aci;SCHEMBL9133007;DTXSID20566597;MFCD13175000;AKOS016015122;DS-16984;CS-0061733;FT-0753664;EN300-142240;W17522;A906215;5-METHOXY-1-METHYL-1H-PYRAZOLE-3-CARBOXYLICACID;F8889-6704;Z1255462748	156.053492	-0.3902200000000002	positive	enammol	pluskal_enammol_5003_E12_id
XEUGZQWIQWRVSX-UHFFFAOYSA-N	XEUGZQWIQWRVSX	Cc1nc2c(C(=O)O)c(C)nn2c(C)c1	Cc1nc2c(C(=O)O)c(C)nn2c(C)c1	2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid	2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1158269-53-4;SCHEMBL18208780;MFCD12197249;STL163822;AKOS002682448;LS-05584;CS-0080352;EN300-49568;D74146;Z594109504;2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylicacid	205.085127	0.9197099999999998	positive	enammol	pluskal_enammol_5003_E12_id
ZYOBEVSXRVFHEX-UHFFFAOYSA-N	ZYOBEVSXRVFHEX	O=C(O)C1CC(=O)N(CC2CC2)C1	O=C(O)C1CC(=O)N(CC2CC2)C1	1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylic acid	1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylic acid;845546-16-9;MFCD07379775;3-Pyrrolidinecarboxylic acid, 1-(cyclopropylmethyl)-5-oxo-;SCHEMBL8294049;1-(Cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylicAcid;VIB54616;AKOS000141728;AKOS022477868;AS-32269;SY018542;CS-0246217;EN300-31969;Z239137540;1-(cyclopropylmethyl)-5- oxopyrrolidine-3-carboxylic acid	183.089543	0.3294999999999999	both	enammol	pluskal_enammol_5003_E12_id
YKWIPHFVESIOGN-UHFFFAOYSA-N	YKWIPHFVESIOGN	CC(C)N1CC(C(=O)O)CC1=O	CC(C)N1CC(C(=O)O)CC1=O	299920-47-1	"299920-47-1;1-isopropyl-5-oxopyrrolidine-3-carboxylic acid;1-Isopropyl-5-oxo-pyrrolidine-3-carboxylic acid;1-Isopropyl-2-oxopyrrolidine-4-carboxylic Acid;5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid;MFCD02110460;5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylic acid;1-isopropyl-5-oxo-3-pyrrolidinecarboxylic acid;3-Pyrrolidinecarboxylic acid, 1-(1-methylethyl)-5-oxo-;ChemDiv2_002218;1-Isopropyl-2-oxopyrrolidine-4-carboxylicAcid;1-(methylethyl)-5-oxopyrrolidine-3-carboxylic acid;MLS000124070;SCHEMBL2164818;CHEMBL1410467;DTXSID40389947;HMS1375E18;HMS2473E14;BBL008653;STK026126;AKOS000139933;AKOS016040511;AS-31709;SMR000124615;SY012397;A5545;BB 0219704;EU-0052483;FT-0691117;EN300-33398;AS-871/40439622;SR-01000529552;SR-01000529552-1;Z57324871;1-isopropyl-5-oxo-pyrrolidine-3-carboxylic acid, AldrichCPR;""1-isopropyl-5-oxopyrrolidine-3-carboxylic acid;1-Isopropyl-2-oxopyrrolidine-4-carboxylic Acid"""	171.089543	0.3278999999999998	both	enammol	pluskal_enammol_5003_E13_id
NREIBQOWBHBDHC-UHFFFAOYSA-N	NREIBQOWBHBDHC	Cc1ccc(-n2nnc(C(=O)O)c2C)cc1	Cc1ccc(-n2nnc(C(=O)O)c2C)cc1	210159-05-0	210159-05-0;5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;5-methyl-1-(p-tolyl)-1H-1,2,3-triazole-4-carboxylic acid;5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid;1H-1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-(4-methylphenyl)-;F3382-0492;SCHEMBL20604184;DTXSID10572405;MFCD09035308;STL120479;AKOS002676594;BS-4246;BB 0242703;CS-0216581;EN300-51796;VU0416342-2;A912327;Z381397826;5-methyl-1-(p-tolyl)-1H-1,2,3-triazole-4-carboxylicacid;5-methyl-1-(4-methylphenyl)-1,2,3-triazol-4-carboxylic acid;5-Methyl-1-p-tolyl-1H-[1,2,3]triazole-4-carbox ylic acid	217.085127	1.2282	positive	enammol	pluskal_enammol_5003_E13_id
LTPCNERPCUODGV-UHFFFAOYSA-N	LTPCNERPCUODGV	CC(=O)N1CCCCC1c1ccc(C(=O)O)n1C	CC(=O)N1CCCCC1c1ccc(C(=O)O)n1C	5-(1-acetylpiperidin-2-yl)-1-methyl-1H-pyrrole-2-carboxylic acid	5-(1-acetylpiperidin-2-yl)-1-methyl-1H-pyrrole-2-carboxylic acid;1788685-73-3;5-(1-acetylpiperidin-2-yl)-1-methylpyrrole-2-carboxylic acid;AKOS033643680;EN300-158627;Z1753455708;5-(1-acetylpiperidin-2-yl)-1-methyl-1H-pyrrole-2-carboxylicacid	250.131742	1.68738	positive	enammol	pluskal_enammol_5003_E13_id
SMKLRTNSXAESAB-UHFFFAOYSA-N	SMKLRTNSXAESAB	Cc1noc(C)c1C(C)(C)C(=O)O	Cc1noc(C)c1C(C)(C)C(=O)O	2-(dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid	2-(dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid;1512316-93-6;2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid;AKOS023250140;EN300-195626;2-(dimethyl-1,2-oxazol-4-yl)-2-methylpropanoicacid;Z1813087558	183.089543	1.48951	both	enammol	pluskal_enammol_5003_E13_id
WDXWAQTUZANGII-UHFFFAOYSA-N	WDXWAQTUZANGII	Cc1cc2c(nc1)n(CC(=O)O)nc2C	Cc1cc2c(nc1)n(CC(=O)O)nc2C	937605-68-0	937605-68-0;(3,5-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-(3,5-Dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;MFCD08696716;2-(3,5-dimethylpyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-{3,5-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid;STK347042;AKOS000314284;CS-0264365;EN300-92657;2-(3,5-Dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)aceticacid	205.085127	0.5949	positive	enammol	pluskal_enammol_5003_E13_id
UKGYNTRXPAKSOG-UHFFFAOYSA-N	UKGYNTRXPAKSOG	O=C(O)C1CCCN1c1ncccn1	O=C(O)C1CCCN1c1ncccn1	1-(pyrimidin-2-yl)pyrrolidine-2-carboxylic acid	1-(pyrimidin-2-yl)pyrrolidine-2-carboxylic acid;1009282-26-1;1-pyrimidin-2-ylpyrrolidine-2-carboxylic acid;1-Pyrimidin-2-yl-pyrrolidine-2-carboxylic acid;SMR000006821;MLS000073974;1-pyrimidin-2-ylproline;1-(2-pyrimidyl)proline;cid_656362;SCHEMBL9105161;CHEMBL1533900;BDBM55215;HMS1684I14;HMS2404N15;BBL030173;MFCD03859477;STL373297;AKOS000126792;AKOS016343015;VS-09657;BB 0248137;CS-0245490;EN300-30573;1-(2-pyrimidinyl)-2-pyrrolidinecarboxylic acid;1-(pyrimidin-2-yl)pyrrolidine-2-carboxylicacid;Z275027016;1-(pyrimidin-2-yl)pyrrolidine-2-carboxylic acid, AldrichCPR	193.085127	0.1493899999999997	positive	enammol	pluskal_enammol_5003_E13_id
OAPMUFFGYRXTNL-UHFFFAOYSA-N	OAPMUFFGYRXTNL	O=C(O)c1cc2c(cc1)c(=O)n1CCCc1n2	O=C(O)c1cc2c(cc1)c(=O)n1CCCc1n2	55762-24-8	55762-24-8;9-Oxo-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazoline-6-carboxylic acid;9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid;9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid;9-oxo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxylic acid;MFCD04621696;CHEMBL40728;SCHEMBL11087150;DTXSID00368470;HMS1788G21;EiM08-25323;STL471974;9-OXO-1,2,3,9-TETRAHYDRO-PYRROLO[2,1-B]QUINAZOLINE-6-CARBOXYLICACID;AKOS008967116;CS-0220271;EN300-06233;AB00721561-01;SR-01000046999;SR-01000046999-1;Z56943787	230.069142	1.40295	positive	enammol	pluskal_enammol_5003_E13_id
GCWOUJFGFKGGSZ-UHFFFAOYSA-N	GCWOUJFGFKGGSZ	CCn1c(C(=O)O)c[nH]c1=O	CCn1c(C(=O)O)c[nH]c1=O	1-ethyl-2-hydroxy-1H-imidazole-5-carboxylic acid	1-ethyl-2-hydroxy-1H-imidazole-5-carboxylic acid;1368842-19-6;3-ethyl-2-oxo-1H-imidazole-4-carboxylic acid;EN300-264184;1-ethyl-2-hydroxy-1H-imidazole-5-carboxylicacid	156.053492	0.7396799999999999	both	enammol	pluskal_enammol_5003_E13_id
NGPONDCWRZQZES-UHFFFAOYSA-N	NGPONDCWRZQZES	CC(=O)N1CCC(C)(C(=O)O)C1	CC(=O)N1CCC(C)(C(=O)O)C1	1-acetyl-3-methylpyrrolidine-3-carboxylic acid	1-acetyl-3-methylpyrrolidine-3-carboxylic acid;1342361-74-3;AKOS012444156;CS-0265363;1-acetyl-3-methylpyrrolidine-3-carboxylicacid;EN300-98018;Z1095313922	171.089543	0.3294999999999998	both	enammol	pluskal_enammol_5003_E14_id
ZNDHYXRNPRMLHH-UHFFFAOYSA-N	ZNDHYXRNPRMLHH	O=C(O)C(O)Cc1c(F)cccc1Cl	O=C(O)C(O)Cc1c(F)cccc1Cl	3-(2-chloro-6-fluorophenyl)-2-hydroxypropanoic acid	3-(2-chloro-6-fluorophenyl)-2-hydroxypropanoic acid;1181561-52-3;MFCD11937153;AKOS015151174;SY154514;CS-0234473;EN300-142241;3-(2-chloro-6-fluorophenyl)-2-hydroxypropanoicacid;Z1269030527	218.0146	1.41239	negative	enammol	pluskal_enammol_5003_E14_id
PWICTTOVWSNXRV-UHFFFAOYSA-N	PWICTTOVWSNXRV	O=C(O)c1cccc(CN2CCCC2)c1	O=C(O)c1cccc(CN2CCCC2)c1	3-(pyrrolidin-1-ylmethyl)benzoic acid	3-(pyrrolidin-1-ylmethyl)benzoic acid;884507-41-9;3-[(Pyrrolidin-1-yl)methyl]benzoic acid;SCHEMBL11369241;DTXSID30588306;MFCD05841592;3-(1-Pyrrolidinylmethyl)benzoic acid;3-(pyrrolidin-1-ylmethyl)benzoicacid;AKOS000100779;TS-02932;CS-0434270;EN300-51381;F21200;Z57725320;F1967-2076	205.110279	1.87118	positive	enammol	pluskal_enammol_5003_E14_id
IRPSDSAYDMWHCN-UHFFFAOYSA-N	IRPSDSAYDMWHCN	Cc1cc(C(=O)O)c(C)n1CC1CC1	Cc1cc(C(=O)O)c(C)n1CC1CC1	1-(cyclopropylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid	1-(cyclopropylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;953906-47-3;CHEMBL4647574;1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid;1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxylic acid;BDBM50543233;AKOS000143099;CS-0258161;EN300-69261;Z239549284;1-(cyclopropylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylicacid;PQZ	193.110279	2.04901	positive	enammol	pluskal_enammol_5003_E14_id
LCGVBLNLPUJFQB-UHFFFAOYSA-N	LCGVBLNLPUJFQB	O=C(O)Cn1nc(-c2ccccc2)ccc1=O	O=C(O)Cn1nc(-c2ccccc2)ccc1=O	91973-93-2	91973-93-2;(6-oxo-3-phenylpyridazin-1(6H)-yl)acetic acid;2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid;2-(6-oxo-3-phenylpyridazin-1-yl)acetic acid;2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetic acid;MFCD03830341;(6-Oxo-3-phenyl-6H-pyridazin-1-yl)-acetic acid;SMR000523747;ChemDiv2_002948;MLS001212903;MLS004820226;SCHEMBL5579936;CHEMBL1536354;DTXSID501333182;HMS1377F22;HMS2848P04;BBL030110;STK936085;AKOS000671694;CCG-200194;VS-09608;CS-0250331;EU-0096535;EN300-50489;2-(6-oxo-3-phenylpyridazin-1(6H)-yl)aceticacid;(6-OXO-3-PHENYL-1(6H)-PYRIDAZINYL)ACETIC ACID;F0921-7015;Z600615408	230.069142	1.5147700000000002	positive	enammol	pluskal_enammol_5003_E14_id
DIWCUPFNJXAUAE-UHFFFAOYSA-N	DIWCUPFNJXAUAE	O=C(O)C1CCC2CCCCC2N1	O=C(O)C1CCC2CCCCC2N1	decahydroquinoline-2-carboxylic acid	decahydroquinoline-2-carboxylic acid;79799-18-1;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic Acid;SCHEMBL4021279;DIWCUPFNJXAUAE-UHFFFAOYSA-N;decahydroquinoline-2-carboxylicacid;AKOS000147853;CCG-353310;EN300-66503;F75958	183.125929	1.3818	positive	enammol	pluskal_enammol_5003_E14_id
YVRGGPBWRTYCDP-UHFFFAOYSA-N	YVRGGPBWRTYCDP	CCn1cc(C(=O)O)c(=O)c2c1ccc(Cl)c2	CCn1cc(C(=O)O)c(=O)c2c1ccc(Cl)c2	6-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	6-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;66176-24-7;6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid;Maybridge3_001083;Oprea1_408877;SCHEMBL1366635;CHEMBL3250389;DTXSID90384487;YVRGGPBWRTYCDP-UHFFFAOYSA-N;HMS1434B05;BBL028389;CCG-46269;STK727341;AKOS002329294;SB70579;IDI1_012470;VS-08750;BB 0222187;EN300-36078;SR-01000635977-1;F2156-0052;Z362624042;6-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylicacid;6-Chloro-1-ethyl-4-oxo-1,4-dihydro-quinoline- 3-carboxylic acid	251.034921	2.78976	both	enammol	pluskal_enammol_5003_E14_id
FGFLMSPWCDFJRM-UHFFFAOYSA-N	FGFLMSPWCDFJRM	O=C(O)C1CC12CCOCC2	O=C(O)C1CC12CCOCC2	6-oxaspiro[2.5]octane-1-carboxylic acid	6-oxaspiro[2.5]octane-1-carboxylic acid;909406-73-1;6-oxaspiro[2.5]octane-2-carboxylic acid;MFCD16744613;MFCD20642028;MFCD20645954;(s)-6-oxaspiro[2.5]octane-1-carboxylic acid;SCHEMBL3464994;FGFLMSPWCDFJRM-UHFFFAOYSA-N;AKOS005217359;PB24250;6-oxaspiro[2.5]octane-1-carboxylicacid;AM806360;AS-34546;SY042144;SY278646;SY278647;6-oxaspiro[2.5]-octane-1-carboxylic acid;CS-0050152;FT-0734667;EN300-99232;A860653;Z979743428	156.078644	0.8876999999999999	missing	enammol	pluskal_enammol_5003_E14_id
QKBICGBMXFRLBL-UHFFFAOYSA-N	QKBICGBMXFRLBL	Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1	Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1	882223-35-0	882223-35-0;3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-2-carboxylic acid;3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylic acid;3-Chloro-6-(3,5-dimethyl-pyrazol-1-yl)-pyridine-2-carboxylic acid;MLS000053951;CHEMBL1411832;HMS2290B07;STK581076;AKOS001038457;SMR000062327;EN300-04980;AB00420155-05;Z56888777;3-chloro-6-(3,5-dimethyl-1h-pyrazol-1-yl)picolinic acid;3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-2-carboxylicacid	251.046154	1.8816	both	enammol	pluskal_enammol_5003_E15_id
BVUFCTJBJVGJGJ-UHFFFAOYSA-N	BVUFCTJBJVGJGJ	CCC1CCC(N)(C(=O)O)CC1	CCC1CCC(N)(C(=O)O)CC1	1-Amino-4-ethylcyclohexanecarboxylic acid	1-Amino-4-ethylcyclohexanecarboxylic acid;69164-36-9;1-amino-4-ethylcyclohexane-1-carboxylic acid;cis-1-Amino-4-ethyl-cyclohexane carboxylic acid;trans-1-Amino-4-ethyl-cyclohexane carboxylic acid;845506-81-2;SCHEMBL2906445;DTXSID80624349;MFCD07776231;AKOS000172702;AB42358;BS-12105;CS-0248243;EN300-39473;EN300-26667204;Z317024930;(1S,4R)-1-AMINO-4-ETHYLCYCLOHEXANE-1-CARBOXYLIC ACID	171.125929	1.3686999999999996	positive	enammol	pluskal_enammol_5003_E15_id
DWFWGWPUJSFRQO-UHFFFAOYSA-N	DWFWGWPUJSFRQO	CC(Oc1c(Cl)cc(F)cc1)C(=O)O	CC(Oc1c(Cl)cc(F)cc1)C(=O)O	2-(2-chloro-4-fluorophenoxy)propanoic acid	2-(2-chloro-4-fluorophenoxy)propanoic acid;1892-92-8;Propanoic acid, 2-(2-chloro-4-fluorophenoxy)-;SCHEMBL12667905;DTXSID30397334;BBL013927;MFCD03422227;STK411190;AKOS000103505;AKOS017258715;VS-04050;CS-0217503;FT-0706173;EN300-75614;Z65572154;2-(2-Chloro-4-fluorophenoxy)propanoic acid, AldrichCPR	218.0146	1.86859	negative	enammol	pluskal_enammol_5003_E15_id
XAWIYXBFKANEFM-UHFFFAOYSA-N	XAWIYXBFKANEFM	CC(C)C(N)(C(=O)O)c1ccccc1	CC(C)C(N)(C(=O)O)c1ccccc1	2-amino-3-methyl-2-phenylbutanoic acid	2-amino-3-methyl-2-phenylbutanoic acid;188586-96-1;NSC51810;NSC-51810;SCHEMBL2454501;CHEMBL1974978;DTXSID10944481;XAWIYXBFKANEFM-UHFFFAOYSA-N;2-amino-3-methyl-2-phenylbutanoicacid;AKOS010093979;2-Amino-3-methyl-2-phenyl-butyric acid;NCI60_004255;EN300-192326;Z600432356	193.110279	1.52649	positive	enammol	pluskal_enammol_5003_E15_id
UNROFSAOTBVBBT-UHFFFAOYSA-N	UNROFSAOTBVBBT	CCC1CCC(C(=O)O)CC1	CCC1CCC(C(=O)O)CC1	trans-4-ethylcyclohexanecarboxylic acid	"trans-4-ethylcyclohexanecarboxylic acid;6833-47-2;4-ethylcyclohexanecarboxylic acid;91328-77-7;4-ethylcyclohexane-1-carboxylic acid;MFCD01076323;MFCD01568857;(1s,4r)-4-ethylcyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 4-ethyl-;Bionet2_000662;Cyclohexanecarboxylic acid, 4-ethyl-, trans-;4-ethyl Hexahydrobenzoic Acid;SCHEMBL178465;SCHEMBL879831;SCHEMBL5533614;SCHEMBL13895639;SCHEMBL14643284;DTXSID80987865;UNROFSAOTBVBBT-ZKCHVHJHSA-N;HMS1365O02;AMY18326;AKOS006343445;AKOS008967382;AB08223;CS-W018003;SB66332;trans-4-ethyl-cyclohexanecarboxylic acid;trans-4-ethylcyclohexane carboxylic acid;AS-10795;SY005761;SY113622;Trans-4-Ethyl-cyclohexane carboxylic acid;(1r,4r)-4-ethylcyclohexanecarboxylic acid;TRANS-4-ETHYLCYCLOHEXYLBENZOIC ACID;CS-0128921;E0904;E0966;FT-0636271;4-ethylcyclohexanecarboxylic acid, AldrichCPR;4-Ethylcyclohexanecarboxylic acid, cis + trans;A24054;EN300-159789;EN300-221923;F16511;F16564;12N-105;trans-(1r,4r)-4-Ethylcyclohexane-1-carboxylic acid;F2167-8041;Z1201620833;""(1r,4r)-4-ethylcyclohexanecarboxylic acid;trans-4-Ethylcyclohexanecarboxylic acid"""	156.11503	2.2874000000000008	missing	enammol	pluskal_enammol_5003_E15_id
XUZNTJMBNVOKTH-UHFFFAOYSA-N	XUZNTJMBNVOKTH	O=C(O)C1CN(C2CCCCC2)C1	O=C(O)C1CN(C2CCCCC2)C1	1-cyclohexylazetidine-3-carboxylic acid	1-cyclohexylazetidine-3-carboxylic acid;54431-56-0;SCHEMBL13905736;1-cyclohexylazetidine-3-carboxylicacid;AKOS013580468;CS-0242585;EN300-252316;F1907-3364;Z1217192565	183.125929	1.3355	positive	enammol	pluskal_enammol_5003_E15_id
IYGXMMGBIJLILT-UHFFFAOYSA-N	IYGXMMGBIJLILT	Cc1nn(-c2ccc(CC(=O)O)cc2)c(C)c1	Cc1nn(-c2ccc(CC(=O)O)cc2)c(C)c1	29544-08-9	29544-08-9;[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetic acid;2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;2-(4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)acetic acid;2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetic acid;Benzeneacetic acid, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-;DTXSID70591935;AKOS022686949;EN300-40903;2-(4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)aceticacid;Z415627492	230.105528	1.7620999999999998	positive	enammol	pluskal_enammol_5003_E15_id
JMYSPFGUBNENSE-UHFFFAOYSA-N	JMYSPFGUBNENSE	O=C(O)c1ccccc1OC(F)(F)F	O=C(O)c1ccccc1OC(F)(F)F	2-(Trifluoromethoxy)benzoic acid	2-(Trifluoromethoxy)benzoic acid;1979-29-9;150436-84-3;2-Trifluoromethoxy-benzoic acid;Benzoic acid, 2-(trifluoromethoxy)-;MFCD00052325;2-(trifluoromethoxy)benzoate;o-trifluoromethoxybenzoic acid;alpha,alpha,alpha-Trifluoro-o-anisic Acid;K2P;O-(TRIFLUOROMETHOXY)BENZOIC ACID;trifluoromethyl salicylic acid;2-trifluoromethoxybenzoic acid;SCHEMBL219675;2-trifluoromethoxy benzoic acid;2-(triluoromethoxy)benzoic acid;DTXSID90941579;2-(trifluoromethoxy)-benzoic acid;CHEBI:195131;STL195579;AKOS005254634;AC-4013;CS-W015345;DS-1079;PS-8083;2-(Trifluoromethoxy)benzoic acid, 96%;SY017703;AM20061237;FT-0608938;FT-0654555;T2382;EN300-86538;A20086;BENZO[1,3]DIOXOL-5-YL-ACETICACIDMETHYLESTER;W-201735;F0001-0705	206.019079	1.76628	negative	enammol	pluskal_enammol_5003_E15_id
WZOJXPDBRDXLHM-UHFFFAOYSA-N	WZOJXPDBRDXLHM	CC(C)n1ncc(C(=O)O)c1-c1ccccc1	CC(C)n1ncc(C(=O)O)c1-c1ccccc1	5-phenyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid	5-phenyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1308236-66-9;5-phenyl-1-propan-2-ylpyrazole-4-carboxylic acid;SCHEMBL5066520;WZOJXPDBRDXLHM-UHFFFAOYSA-N;AKOS010626572;CS-0237109;EN300-178053;1-isopropyl-5-phenyl-1H-pyrazole-4-carboxylic acid;5-phenyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylicacid	230.105528	2.394470000000001	positive	enammol	pluskal_enammol_5003_E16_id
DZJHCXAWQGHBST-UHFFFAOYSA-N	DZJHCXAWQGHBST	O=C(O)c1cc2c(nc3ccccn32)s1	O=C(O)c1cc2c(nc3ccccn32)s1	855715-35-4	855715-35-4;thieno[2',3':4,5]imidazo[1,2-a]pyridine-2-carboxylic acid;5-thia-1,7-diazatricyclo[6.4.0.0,2,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid;5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid;DTXSID301195611;HMS1717F15;AKOS000117356;CS-0231055;EN300-10683;Z56347514;5-thia-1,7-diazatricyclo[6.4.0.0,2,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylicacid;Thieno[2 inverted exclamation marka,3 inverted exclamation marka:4,5]imidazo[1,2-a]pyridine-2-carboxylic acid	218.014998	1.54986	both	enammol	pluskal_enammol_5003_E16_id
BJUOAPFXYPEEMK-UHFFFAOYSA-N	BJUOAPFXYPEEMK	O=C(O)c1cc(C(F)(F)F)cc(O)c1	O=C(O)c1cc(C(F)(F)F)cc(O)c1	3-hydroxy-5-(trifluoromethyl)benzoic Acid	3-hydroxy-5-(trifluoromethyl)benzoic Acid;328-69-8;3-Hydroxy-5-trifluoromethylbenzoic acid;MFCD07368783;CHEMBL2146907;3-Hydroxy-5-trifluoromethyl-benzoic acid;Benzoic acid, 3-hydroxy-5-(trifluoromethyl)-;3-hydroxy-5-trifluoromethylbenzoicacid;SCHEMBL477824;DTXSID00382459;BBL101599;BDBM50391821;CL8089;STL555395;AKOS005259697;AB32076;AM84002;CS-W015347;FS-2057;3-hydroxy-5-(trifluoromethyl)benzoicAcid;5-hydroxy-3-trifluoromethyl-benzoic acid;AC-26052;SY074931;3-Hydroxy-5-(trifluoromethyl)?benzoic acid;A5872;FT-0651162;EN300-213304;Z1269199787	206.019079	1.53737	negative	enammol	pluskal_enammol_5003_E16_id
WWXBUKVYEVDASM-JTQLQIEISA-N	WWXBUKVYEVDASM	CC(C)C(C(=O)O)n1sc2ccccc2c1=O	CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O	203798-30-5	203798-30-5;(2S)-3-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)butanoic acid;(S)-3-Methyl-2-(3-oxobenzo[d]isothiazol-2(3H)-yl)butanoic acid;(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid;(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)butanoic acid;(2S)-3-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid;DTXSID10872477;BBL033609;MFCD11868497;STK934199;AKOS005175254;NS-03743;EN300-191917;(S)-3-Methyl-2-(3-oxobenzo[d]isothiazol-2(3H)-yl)butanoicacid	251.061614	2.8161700000000005	both	enammol	pluskal_enammol_5003_E16_id
BYSURPXRUHUJMH-UHFFFAOYSA-N	BYSURPXRUHUJMH	CCC1CCCCC1C(=O)O	CCC1CCCCC1C(=O)O	2-ethylcyclohexane-1-carboxylic acid	2-ethylcyclohexane-1-carboxylic acid;90646-25-6;SCHEMBL12942860;2-ethylcyclohexane-1-carboxylicacid;AKOS013175116;EN300-194166;Z1162465707	156.11503	2.2874	missing	enammol	pluskal_enammol_5003_E16_id
DXUVFXUATDRNTO-UHFFFAOYSA-N	DXUVFXUATDRNTO	CC(CC(=O)O)C1CCCNC1	CC(CC(=O)O)C1CCCNC1	3-(piperidin-3-yl)butanoic acid	3-(piperidin-3-yl)butanoic acid;1334486-36-0;3-piperidin-3-ylbutanoic acid;3-(piperidin-3-yl)butanoicacid;AKOS017581187;EN300-109458;Z1278927608	171.125929	1.0968	missing	enammol	pluskal_enammol_5003_E16_id
UDCFYQZUJUDUKW-UHFFFAOYSA-N	UDCFYQZUJUDUKW	O=C(O)c1csc(NC2CC2)n1	O=C(O)c1csc(NC2CC2)n1	2-(cyclopropylamino)-1,3-thiazole-4-carboxylic acid	2-(cyclopropylamino)-1,3-thiazole-4-carboxylic acid;1189749-75-4;2-(Cyclopropylamino)thiazole-4-carboxylic acid;MFCD13176390;UDCFYQZUJUDUKW-UHFFFAOYSA-N;BBL032302;STK934159;AKOS005663568;VS-11146;2-(Cyclopropylamino)thiazole-4-carboxylicacid;EN300-82569;Z1201626937	184.030648	0.98028	positive	enammol	pluskal_enammol_5003_E16_id
HGKGNTBBCCWIRD-UHFFFAOYSA-N	HGKGNTBBCCWIRD	Nc1c(C(=O)O)sc2c1cccn2	Nc1c(C(=O)O)sc2c1cccn2	3-Aminothieno[2,3-b]pyridine-2-carboxylic acid	3-Aminothieno[2,3-b]pyridine-2-carboxylic acid;58327-75-6;MFCD03783349;NSC284503;7KY2XKT1CE;3-Aminothieno(2,3-b)pyridine-2-carboxylic acid;3-AMINOTHIENO[2,3-B]PYRIDINE-2-CARBOXYLICACID;NSC-284503;Thieno[2,3-b]pyridine-2-carboxylic acid, 3-amino-;THIENO(2,3-B)PYRIDINE-2-CARBOXYLIC ACID, 3-AMINO-;NSC 284503;Maybridge4_002771;UNII-7KY2XKT1CE;SCHEMBL3836628;CHEMBL3219022;DTXSID30207060;BDBM105192;HMS1528N21;BBL012476;STK262264;AKOS000321482;SDCCGMLS-0066167.P001;IDI1_032649;s10709;3-amino-2-carboxythieno[2,3-b]pyridine;AS-10386;SY035628;BB 0257294;CS-0044445;FT-0615073;EN300-130474;A869476;Z274771330;3-Aminothieno[2,3-b]pyridine-2-carboxylic acid, AldrichCPR	194.014998	0.71296	missing	enammol	pluskal_enammol_5003_E16_id
BDTNUJKTIBXNOC-UHFFFAOYSA-N	BDTNUJKTIBXNOC	O=C(O)c1cc(F)c(OC(F)F)cc1	O=C(O)c1cc(F)c(OC(F)F)cc1	4-(difluoromethoxy)-3-fluorobenzoic acid	4-(difluoromethoxy)-3-fluorobenzoic acid;1214383-15-9;4-difluoromethoxy-3-fluorobenzoic acid;MFCD14698507;SCHEMBL20042919;BDTNUJKTIBXNOC-UHFFFAOYSA-N;4-difluoromethoxy-3-fluorobenzoicacid;AKOS027270275;AT12890;SY205597;CS-0192589;EN300-225391;Z1269155228	206.019079	1.6081800000000002	negative	enammol	pluskal_enammol_5003_E17_id
RMUQWUBAIYXPGE-UHFFFAOYSA-N	RMUQWUBAIYXPGE	O=C(O)c1c(F)cc(-c2cncnc2)cc1	O=C(O)c1c(F)cc(-c2cncnc2)cc1	2-fluoro-4-(pyrimidin-5-yl)benzoic acid	2-fluoro-4-(pyrimidin-5-yl)benzoic acid;1248734-00-0;2-fluoro-4-pyrimidin-5-ylbenzoic acid;AKOS011778824;2-fluoro-4-(pyrimidin-5-yl)benzoicacid;CS-0235102;EN300-152776;A1-42854;F2167-4575;Z992239960	218.049156	1.5461699999999998	both	enammol	pluskal_enammol_5003_E17_id
CXBKATPRUBVOOM-UHFFFAOYSA-N	CXBKATPRUBVOOM	O=C(O)c1cc(F)c[nH]c1=O	O=C(O)c1cc(F)c[nH]c1=O	5-FLUORO-2-HYDROXYNICOTINIC ACID	5-FLUORO-2-HYDROXYNICOTINIC ACID;884494-83-1;5-fluoro-2-oxo-1H-pyridine-3-carboxylic acid;5-FLUORO-2-HYDROXYNICOTINICACID;5-fluoro-2-oxo-1,2-dihydropyridine-3-carboxylic acid;MFCD04972400;5-FLUORO-2-HYDROXYPYRIDINE-3-CARBOXYLIC ACID;3-Pyridinecarboxylicacid, 5-fluoro-1,2-dihydro-2-oxo-;SCHEMBL4450948;2-hydroxy-5-fluoronicotinic acid;AMY8023;DTXSID50654557;CXBKATPRUBVOOM-UHFFFAOYSA-N;AKOS006292148;AB20976;AC-33442;AS-60849;SY020613;CS-0029878;FT-0651234;EN300-306682;A842598;3-Pyridinecarboxylicacid,5-fluoro-1,2-dihydro-2-oxo-;5-FLUORO-2-HYDROXY-3-PYRIDINECARBOXYLIC ACID;Z1198165239	157.017521	1.05738	both	enammol	pluskal_enammol_5003_E17_id
AVZPWBCRJATGNN-UHFFFAOYSA-N	AVZPWBCRJATGNN	CCc1c(C(=O)O)cnn1-c1ccccc1C	CCc1c(C(=O)O)cnn1-c1ccccc1C	5-ethyl-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid	5-ethyl-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid;1003177-35-2;5-ethyl-1-(2-methylphenyl)pyrazole-4-carboxylic Acid;AKOS005864633;EN300-141219;Z335447644;5-ethyl-1-(2-methylphenyl)-1H-pyrazole-4-carboxylicacid	230.105528	2.08718	positive	enammol	pluskal_enammol_5003_E17_id
IWWZSCISJMQRGU-UHFFFAOYSA-N	IWWZSCISJMQRGU	CC(CC(=O)O)C1CCNCC1	CC(CC(=O)O)C1CCNCC1	3-(piperidin-4-yl)butanoic acid	3-(piperidin-4-yl)butanoic acid;103039-96-9;3-piperidin-4-ylbutanoic acid;SCHEMBL6050191;3-(piperidin-4-yl)butanoicacid;DTXSID30600916;AKOS022710720;CS-0440032;EN300-111504;A1-03490;Z1255420933	171.125929	1.0967999999999998	missing	enammol	pluskal_enammol_5003_E17_id
NOBBVBPNOXXVPA-UHFFFAOYSA-N	NOBBVBPNOXXVPA	O=C(O)C1CCN(C(=O)c2ccc(F)cc2)CC1	O=C(O)C1CCN(C(=O)c2ccc(F)cc2)CC1	1-(4-fluorobenzoyl)piperidine-4-carboxylic acid	1-(4-fluorobenzoyl)piperidine-4-carboxylic acid;139679-45-1;1-(4-Fluoro-benzoyl)-piperidine-4-carboxylic acid;MFCD02070181;1-(4-fluorobenzoyl)-4-piperidinecarboxylic acid;Cambridge id 7353401;4-Piperidinecarboxylic acid, 1-(4-fluorobenzoyl)-;SCHEMBL3305635;1-[(4-fluorophenyl)carbonyl]piperidine-4-carboxylic acid;DTXSID70354648;NOBBVBPNOXXVPA-UHFFFAOYSA-N;STK795178;AKOS000264380;SB44072;LS-10615;CS-0307856;FT-0748493;EN300-09032;1-(4-fluorobenzoyl)piperidine-4-carboxylicacid;J-007304	251.095772	1.70779	both	enammol	pluskal_enammol_5003_E17_id
FMXYBKOCJXQJOV-UHFFFAOYSA-N	FMXYBKOCJXQJOV	O=C(O)c1ccc(-c2ccn[nH]2)s1	O=C(O)c1ccc(-c2ccn[nH]2)s1	656226-63-0	656226-63-0;5-(1H-pyrazol-3-yl)thiophene-2-carboxylic acid;5-(1H-Pyrazol-3-yl)-2-thiophenecarboxylic acid;5-(1H-pyrazol-5-yl)thiophene-2-carboxylic acid;MFCD08361642;EC-000.1426;SCHEMBL5903720;DTXSID90590743;STL415383;AKOS005168993;AS-47442;5-(1H-pyrazol-3-yl)thiophene-2-carboxylicacid;EN300-103394;F13752;Z1198177197	194.014998	1.40167	both	enammol	pluskal_enammol_5003_E17_id
XBDIVKWPKGCLKB-UHFFFAOYSA-N	XBDIVKWPKGCLKB	O=C(O)c1cnc(NC2CC2)s1	O=C(O)c1cnc(NC2CC2)s1	2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid	2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid;1354958-03-4;SCHEMBL4258285;XBDIVKWPKGCLKB-UHFFFAOYSA-N;STL301975;AKOS015997000;EN300-91319;2-(cyclopropylamino)thiazole-5-carboxylic acid;2-(cyclopropylamino)-1,3-thiazole-5-carboxylicacid;Z1262250918	184.030648	0.9802799999999998	positive	enammol	pluskal_enammol_5003_E17_id
AVAFXKYZVRIKOT-WPRPVWTQSA-N	AVAFXKYZVRIKOT	CCN1C(=O)CCC(C(=O)O)C1c1nccn1C	CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1nccn1C	1969287-86-2	1969287-86-2;(2S,3S)-1-ethyl-2-(1-methyl-1H-imidazol-2-yl)-6-oxopiperidine-3-carboxylic acid;rac-(2r,3r)-1-ethyl-2-(1-methyl-1h-imidazol-2-yl)-6-oxopiperidine-3-carboxylic acid;(2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxylic acid;AKOS034813988;EN300-269650;Z2472856855	251.126991	0.7495899999999995	both	enammol	pluskal_enammol_5003_E18_id
POKSDBKGWXHSCS-UHFFFAOYSA-N	POKSDBKGWXHSCS	Cc1c(C(=O)O)oc2c1cccc2F	Cc1c(C(=O)O)oc2c1cccc2F	852388-66-0	852388-66-0;7-fluoro-3-methyl-1-benzofuran-2-carboxylic acid;7-Fluoro-3-methyl-benzofuran-2-carboxylic acid;7-Fluoro-3-methylbenzofuran-2-carboxylic acid;MLS000716901;SCHEMBL699821;7-?Fluoro-?3-?methyl-?benzofuran-?2-?carboxylic acid;CHEMBL1897475;DTXSID20368932;POKSDBKGWXHSCS-UHFFFAOYSA-N;HMS2642G04;MFCD06655338;AKOS000301966;SMR000278418;7-Fluoro-3-methylbenzofuran-2-carboxylicacid;CS-0226008;EN300-12549;Z85926237;F2169-0504	194.037922	2.04068	negative	enammol	pluskal_enammol_5003_E18_id
FKMVNXSTIGKBCM-UHFFFAOYSA-N	FKMVNXSTIGKBCM	O=C(O)CCc1cscn1	O=C(O)CCc1cscn1	3-(1,3-thiazol-4-yl)propanoic acid	3-(1,3-thiazol-4-yl)propanoic acid;933735-27-4;3-(thiazol-4-yl)propanoic acid;MFCD11180958;Thiazole-4-propanoic Acid;SCHEMBL907879;3-(thiazol-4-yl)propanoicacid;DTXSID30655522;AKOS008122213;AT38134;SY183728;EN300-56392;F2173-0029;Z381407422	157.019749	1.10559	positive	enammol	pluskal_enammol_5003_E18_id
JPPNPOBHKNSXQZ-UHFFFAOYSA-N	JPPNPOBHKNSXQZ	CC(C(=O)O)c1ccccc1C(F)(F)F	CC(C(=O)O)c1ccccc1C(F)(F)F	2-[2-(trifluoromethyl)phenyl]propanoic acid	"2-[2-(trifluoromethyl)phenyl]propanoic acid;1080023-02-4;2-(2-(Trifluoromethyl)phenyl)propanoic acid;SCHEMBL194437;JPPNPOBHKNSXQZ-UHFFFAOYSA-N;AKOS010488647;AT30808;2-(2-(Trifluoromethyl)phenyl)propanoicacid;CS-0263296;EN300-86033;A844790;Z792377178;""2-[2-(trifluoromethyl)phenyl]propanoic acid;3-[2-(Trifluoromethyl)phenyl]propionic Acid"""	218.055464	2.7840800000000003	missing	enammol	pluskal_enammol_5003_E18_id
PKBQERAJZXEWRH-UHFFFAOYSA-N	PKBQERAJZXEWRH	CC(C)c1c(C(=O)O)snn1	CC(C)c1c(C(=O)O)snn1	183302-68-3	183302-68-3;4-isopropyl-1,2,3-thiadiazole-5-carboxylic acid;4-propan-2-ylthiadiazole-5-carboxylic Acid;4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxylic acid;MFCD01935987;1,2,3-Thiadiazole-5-carboxylic acid, 4-(1-methylethyl)-;1,2,3-Thiadiazole-5-carboxylicacid,4-(1-methylethyl)-(9CI);SCHEMBL5717545;DTXSID10376884;STK510116;AKOS000301643;4-Isopropylthiadiazole-5-carboxylic acid;10J-338S;CS-0217819;FT-0660631;EN300-86256;A880831;4-Isopropyl-[1,2,3]thiadiazole-5-carboxylic acid;J-515596;F8881-3818;Z1201621515;4-isopropyl-1,2,3-thiadiazole-5-carboxylic acid, AldrichCPR	172.030648	1.25028	negative	enammol	pluskal_enammol_5003_E18_id
JUKMTKLRGDLEGF-UHFFFAOYSA-N	JUKMTKLRGDLEGF	Cc1cc(C(=O)O)c(C)n1Cc1ccccn1	Cc1cc(C(=O)O)c(C)n1Cc1ccccn1	2,5-dimethyl-1-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxylic acid	2,5-dimethyl-1-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxylic acid;953717-09-4;2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylic acid;2,5-dimethyl-1-[(pyridin-2-yl)methyl]-1H-pyrrole-3-carboxylic acid;SCHEMBL14886593;AKOS000139603;CS-0246123;FT-0705007;EN300-31774;Z240089818;2,5-dimethyl-1-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxylicacid	230.105528	2.0276	positive	enammol	pluskal_enammol_5003_E18_id
YRQHJHMZTAVAGK-UHFFFAOYSA-N	YRQHJHMZTAVAGK	CC(O)(C(=O)O)c1cc(F)ccc1	CC(O)(C(=O)O)c1cc(F)ccc1	2-(3-fluorophenyl)-2-hydroxypropanoic acid	2-(3-fluorophenyl)-2-hydroxypropanoic acid;1083317-38-7;SCHEMBL1827704;MFCD14601994;AKOS010486950;BS-12271;2-(3-fluorophenyl)-2-hydroxypropanoicacid;EN300-80224;Z788000530	184.053572	1.06309	negative	enammol	pluskal_enammol_5003_E18_id
VHGLETHNIUVDGO-UHFFFAOYSA-N	VHGLETHNIUVDGO	O=C(O)c1cn(-c2ccc(F)cc2)nc1	O=C(O)c1cn(-c2ccc(F)cc2)nc1	1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid	1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid;138907-81-0;1-(4-Fluoro-phenyl)-1H-pyrazole-4-carboxylic acid;1-(4-fluorophenyl)pyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-;MFCD07186399;SCHEMBL2850367;CHEMBL4859719;OSM-S-245;DTXSID90390200;STK691800;AKOS000191159;KS-6879;SY112338;AM20020463;BB 0219786;CS-0183139;EN300-198739;P19029;1-(4-fluorophenyl)-1H-pyrazole-4-carboxylicacid;Z317041810;1-(4-Fluorophenyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	206.049156	1.46488	negative	enammol	pluskal_enammol_5003_E18_id
MMWXPDDADHYFFS-UHFFFAOYSA-N	MMWXPDDADHYFFS	CC(Oc1ccccc1F)C(=O)O	CC(Oc1ccccc1F)C(=O)O	2-(2-fluorophenoxy)propanoic acid	2-(2-fluorophenoxy)propanoic acid;17088-71-0;2-(2-Fluoro-phenoxy)-propionic acid;SCHEMBL9780966;2-(2-Fluoro-phenoxy)propionic acid;STK319511;AKOS000104349;AKOS016050312;EN300-31811;C77967;2-(2-fluoro-phenoxy)-propionic acid, AldrichCPR;Z65532537;F1967-0253	184.053572	1.21519	negative	enammol	pluskal_enammol_5003_E19_id
SAVCCTSOVBCYPG-UHFFFAOYSA-N	SAVCCTSOVBCYPG	Cc1nn(CC(=O)O)c(=O)c2ccccc12	Cc1nn(CC(=O)O)c(=O)c2ccccc12	68775-82-6	68775-82-6;(4-methyl-1-oxophthalazin-2(1H)-yl)acetic acid;2-(4-Methyl-1-oxophthalazin-2(1H)-yl)acetic acid;2-(4-methyl-1-oxophthalazin-2-yl)acetic acid;(4-methyl-1-oxo-1h-phthalazin-2-yl)acetic acid;2-(4-Methyl-1-Oxo-1,2-Dihydrophthalazin-2-Yl)Acetic Acid;(4-Methyl-1-oxo-1H-phthalazin-2-yl)-acetic acid;MLS000523294;CBMicro_014991;Oprea1_068710;Oprea1_173721;2-(4-Methyl-1-oxophthalazin-2(1H)-yl)aceticacid;SCHEMBL6885992;CHEMBL1413392;DTXSID40356073;HMS2410C08;HMS3451G20;BENZOICACID2-ETHOXYETHYLESTER;SMSF0005324;MFCD00450374;STK397109;AKOS000301236;CB14969;CCG-151069;BS-36228;SMR000123272;BIM-0014925.P001;CS-0244602;FT-0763819;2-carboxymethyl-4-methyl-1(2h)-phthalazinone;EN300-28432;(4-Methyl-1-oxo-2(1H)-phthalazinyl)acetic acid;A917429;AG-690/09396051;(4-methyl-1-oxo-1 h-phthalazin-2-yl)-acetic acid;Z235348073;(4-Methyl-1-oxophthalazin-2(1H)-yl)acetic acid, AldrichCPR	218.069142	1.20628	positive	enammol	pluskal_enammol_5003_E19_id
AWFWMTZSPQQBKT-UHFFFAOYSA-N	AWFWMTZSPQQBKT	O=C(O)Cc1coc2c1ccc(F)c2	O=C(O)Cc1coc2c1ccc(F)c2	2-(6-fluoro-1-benzofuran-3-yl)acetic acid	2-(6-fluoro-1-benzofuran-3-yl)acetic acid;1038224-52-0;AKOS009202944;2-(6-fluoro-1-benzofuran-3-yl)aceticacid;EN300-99389;Z339398786	194.037922	1.71587	negative	enammol	pluskal_enammol_5003_E19_id
HJRHSOKYQYJCOZ-KWQFWETISA-N	HJRHSOKYQYJCOZ	CCN1C(=O)CC(C(=O)O)C1c1c(C)n(C)nc1	CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1c(C)n(C)nc1	1969288-23-0	1969288-23-0;(2S,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid;(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid;rac-(2R,3R)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid, trans;AKOS034813993;EN300-303387;Z2522597546;rac-(2R,3R)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid;1955531-71-1	251.126991	0.6131999999999997	both	enammol	pluskal_enammol_5003_E19_id
RQYZHVNALVGILY-UHFFFAOYSA-N	RQYZHVNALVGILY	O=C(O)c1c(-n2cccn2)cccc1F	O=C(O)c1c(-n2cccn2)cccc1F	2-fluoro-6-(1H-pyrazol-1-yl)benzoic acid	2-fluoro-6-(1H-pyrazol-1-yl)benzoic acid;1521055-55-9;2-fluoro-6-pyrazol-1-ylbenzoic acid;SCHEMBL17007371;RQYZHVNALVGILY-UHFFFAOYSA-N;AKOS018067585;2-fluoro-6-(1H-pyrazol-1-yl)benzoicacid;EN300-247342;Z1331570741	206.049156	1.46488	both	enammol	pluskal_enammol_5003_E19_id
WSXITIJJLMMEAP-UHFFFAOYSA-N	WSXITIJJLMMEAP	CCNc1nc(C(=O)O)cs1	CCNc1nc(C(=O)O)cs1	2-(ethylamino)-1,3-thiazole-4-carboxylic acid	2-(ethylamino)-1,3-thiazole-4-carboxylic acid;1219828-12-2;2-(Ethylamino)thiazole-4-carboxylic acid;STL301977;AKOS006332722;2-(Ethylamino)thiazole-4-carboxylicacid;CS-0264742;EN300-94317;F2158-1468;Z1201628843	172.030648	0.8377799999999999	positive	enammol	pluskal_enammol_5003_E19_id
KQONHMSVIICDKY-UHFFFAOYSA-N	KQONHMSVIICDKY	CCc1c(C(=O)O)cnn1-c1ccc(C)cc1	CCc1c(C(=O)O)cnn1-c1ccc(C)cc1	5-ethyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid	5-ethyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid;1002185-78-5;5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxylic Acid;AKOS009171550;CS-0245965;EN300-31424;Z324553606;5-ethyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylicacid;5-Ethyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	230.105528	2.08718	positive	enammol	pluskal_enammol_5003_E19_id
MQGBARXPCXAFRZ-UHFFFAOYSA-N	MQGBARXPCXAFRZ	Cc1nc(C)c(C(=O)O)s1	Cc1nc(C)c(C(=O)O)s1	2,4-Dimethylthiazole-5-carboxylic acid	2,4-Dimethylthiazole-5-carboxylic acid;53137-27-2;2,4-Dimethyl-1,3-thiazole-5-carboxylic acid;dimethyl-1,3-thiazole-5-carboxylic acid;MFCD00052943;2,4-dimethyl-5-thiazolecarboxylic acid;5-thiazolecarboxylic acid, 2,4-dimethyl-;2,4-Dimethyl-thiazole-5-carboxylic acid;MLS000703159;SCHEMBL286332;5-Carboxy-2,4-dimethylthiazole;CHEMBL1574902;DTXSID30353036;CHEBI:194729;MQGBARXPCXAFRZ-UHFFFAOYSA-N;HMS2742A21;STK727024;2,4-dimethylthiazol-5-carboxylic acid;2,4-dimethylthiazole-5carboxylic acid;AKOS000268956;AC-7476;CS-W002255;DS-1642;FS-1481;PD021457;SMR000273623;SY013882;2,4dimethyl-1,3-thiazole-5-carboxylic acid;A7736;AM20100304;BB 0238154;D4813;FT-0610152;EN300-10372;2,4-Dimethylthiazole-5-carboxylic acid, 97%;J-507248;Z56347315;F0804-1564	157.019749	1.29401	positive	enammol	pluskal_enammol_5003_E19_id
XTRJFBANXKEVBM-UHFFFAOYSA-N	XTRJFBANXKEVBM	Cc1cc2c(cc1)CC(C(=O)O)S2	Cc1cc2c(cc1)CC(C(=O)O)S2	6-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid	6-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid;26018-71-3;6-methyl-2,3-dihydrobenzo[b]thiophene-2-carboxylic acid;DTXSID50585433;BBA01871;MFCD08691374;AKOS000119254;AKOS016042127;NCGC00338551-01;CS-0243558;EN300-26550;AB01331539-02;Z223677100;6-METHYL-2,3-DIHYDRO-1-BENZOTHIOPHENE-2-CARBOXYLICACID;Benzo[b]thiophene-2-carboxylic acid, 2,3-dihydro-6-methyl-	194.040151	1.87899	negative	enammol	pluskal_enammol_5003_E20_id
WGZCWKASVDIAOH-UHFFFAOYSA-N	WGZCWKASVDIAOH	COc1c(CC(=O)O)cc(F)cc1	COc1c(CC(=O)O)cc(F)cc1	5-Fluoro-2-methoxyphenylacetic acid	5-Fluoro-2-methoxyphenylacetic acid;383134-85-8;2-(5-fluoro-2-methoxyphenyl)acetic acid;MFCD00671771;NSC190367;SCHEMBL6343545;DTXSID90307212;WGZCWKASVDIAOH-UHFFFAOYSA-N;CK1035;AKOS015956906;NSC-190367;PS-6836;2-METHYL-2-PHENOXY-PROPIONICACID;(5-Fluoro-2-methoxy-phenyl)-acetic acid;SY101492;BB 0248996;CS-0022340;FT-0728631;EN300-152506;J-506131;Z1255372895	184.053572	0.94428	missing	enammol	pluskal_enammol_5003_E20_id
MQUOHNQYSXJILW-UHFFFAOYSA-N	MQUOHNQYSXJILW	CC(C)c1c(C(=O)O)cnn1-c1ccccc1	CC(C)c1c(C(=O)O)cnn1-c1ccccc1	5-isopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid	5-isopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid;116344-18-4;1-phenyl-5-propan-2-ylpyrazole-4-carboxylic acid;1-Phenyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 5-(1-methylethyl)-1-phenyl-;SCHEMBL5512443;DTXSID60554074;AKOS009169268;CS-0245800;EN300-31166;AP-501/43363591;A1-01118;J-003426;Z319429390;5-Isopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid, AldrichCPR	230.105528	2.394470000000001	positive	enammol	pluskal_enammol_5003_E20_id
BSGFYDZTLSLFCP-UHFFFAOYSA-N	BSGFYDZTLSLFCP	CCN1C(=O)CCC(C(=O)O)C1c1cn(C)nc1	CCN1C(=O)CCC(C(=O)O)C1c1cn(C)nc1	1-ethyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid	1-ethyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid;1496200-27-1;1-ethyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid;AKOS013381832;EN300-179541;Z1188446345;1-ethyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxylicacid	251.126991	0.7495899999999998	both	enammol	pluskal_enammol_5003_E20_id
DVFWNODYANYNMC-UHFFFAOYSA-N	DVFWNODYANYNMC	Cc1ncc(CC(=O)O)s1	Cc1ncc(CC(=O)O)s1	52454-65-6	"52454-65-6;(2-methyl-1,3-thiazol-5-yl)acetic acid;2-(2-methylthiazol-5-yl)acetic acid;(2-Methyl-thiazol-5-yl)-acetic acid;2-(2-methyl-1,3-thiazol-5-yl)acetic acid;(2-Methylthiazol-5-yl)acetic acid;2-Methyl-5-thiazoleacetic acid;""(2-Methyl-1,3-thiazol-5-yl)acetic acid; 2-(2-Methyl-1,3-thiazol-5-yl)acetic acid; 2-(2-Methylthiazol-5-yl)acetic acid"";5-Thiazoleacetic acid, 2-methyl-;SDCCGMLS-0065616.P001;SCHEMBL1279903;DTXSID50425865;HMS1653O21;AMY37384;CS-B1136;2-(2-methylthiazol-5-yl)aceticacid;MFCD03731189;AKOS000320427;AS-63738;FT-0707897;EN300-236458;W18595;F1371-0243;Z275210998"	157.019749	0.9692	positive	enammol	pluskal_enammol_5003_E20_id
HROJWOXFEZYMGL-UHFFFAOYSA-N	HROJWOXFEZYMGL	O=C(O)CCc1nc2ccccc2[nH]c1=O	O=C(O)CCc1nc2ccccc2[nH]c1=O	7712-28-9	7712-28-9;3-(3-Oxo-3,4-dihydro-quinoxalin-2-yl)-propionic acid;3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid;3-(3-hydroxyquinoxalin-2-yl)propanoic acid;3-(3-oxo-4H-quinoxalin-2-yl)propanoic acid;3-Hydroxy-2-quinoxalinepropionic acid;MFCD00843539;3-(2-carboxyethyl)-2(1h)-quinoxalinone;Quinoxalinol-ketoglutarate;3-(2'-Hydroxycarbonylethyl)-2-quinoxalinol;DichloroacetaldehydeHydrate;ChemDiv1_003696;Cambridge id 5913107;Cambridge id 6370605;TimTec1_002177;Oprea1_536901;Oprea1_782335;SCHEMBL1128908;CHEMBL4558626;HMS597H22;DTXSID70227909;HMS1540C21;3-Carboxyethyl-2(1H) quinoxalinone;BBL005594;MFCD01820403;STK388247;STK499953;AKOS000267426;AKOS002348554;CCG-106767;SDCCGMLS-0065507.P001;AS-67019;3-(3-hydroxyquinoxalin-2-yl)propanoicacid;3-(3-Hydroxy-2-quinoxalinyl)propanoic acid;3-(3-hydroxyquinoxaline-2-yl)propanoic acid;CS-0071078;EN300-04352;N16839;AB00685400-01;10.14272/HROJWOXFEZYMGL-UHFFFAOYSA-N.1;2-Quinoxalinepropanoic acid, 3,4-dihydro-3-oxo-;A915341;SR-01000435046;SR-01000439234;doi:10.14272/HROJWOXFEZYMGL-UHFFFAOYSA-N.1;SR-01000435046-1;SR-01000439234-1;3-(3-Oxo-3,4-dihydro-2-quinoxalinyl)propanoic acid;3-(3-oxo-3,4-dihydro-quinoxalin-2-yl)propanoic acid;Q27455414;Z56862720;3-(3-Hydroxy-2-quinoxalinyl)propanoic acid, AldrichCPR;3-(3-Oxo-3,4-dihydro-2-quinoxalinyl)propanoic acid #;F0907-7709	218.069142	1.35706	both	enammol	pluskal_enammol_5003_E20_id
AXDRYXSIVKHKKA-UHFFFAOYSA-N	AXDRYXSIVKHKKA	O=C(O)c1nn(-c2cc(F)ccc2)cc1	O=C(O)c1nn(-c2cc(F)ccc2)cc1	1-(3-fluorophenyl)-1H-pyrazole-3-carboxylic acid	1-(3-fluorophenyl)-1H-pyrazole-3-carboxylic acid;1152534-63-8;1-(3-fluorophenyl)pyrazole-3-carboxylic acid;SCHEMBL15755051;AXDRYXSIVKHKKA-UHFFFAOYSA-N;CWB53463;AKOS005206034;KS-10982;CS-0207852;EN300-54069;1-(3-fluorophenyl)-1H-pyrazole-3-carboxylicacid;Z362757366	206.049156	1.4648799999999995	positive	enammol	pluskal_enammol_5003_E20_id
OHUPJQLYQCVDHP-UHFFFAOYSA-N	OHUPJQLYQCVDHP	CCc1c(C(=O)O)sc(N)n1	CCc1c(C(=O)O)sc(N)n1	191105-37-0	191105-37-0;2-AMINO-4-ETHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID;2-Amino-4-ethylthiazole-5-carboxylic acid;SCHEMBL1539908;DTXSID10634072;MFCD13188627;AKOS006335044;2-Amino-4-ethylthiazole-5-carboxylicacid;EN300-115407;Z1201627059	172.030648	0.4958700000000001	positive	enammol	pluskal_enammol_5003_E20_id
HMGFJRIYPNLVKD-UHFFFAOYSA-N	HMGFJRIYPNLVKD	O=C(O)CN1CCN(C2CC2)C1=O	O=C(O)CN1CCN(C2CC2)C1=O	2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)acetic acid	2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)acetic acid;1520471-33-3;EN300-304771;2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)aceticacid	184.084792	-0.0290000000000003	positive	enammol	pluskal_enammol_5003_E21_id
WKGIEGBAYCKWIE-UHFFFAOYSA-N	WKGIEGBAYCKWIE	CCNc1ncc(C(=O)O)s1	CCNc1ncc(C(=O)O)s1	2-(ethylamino)-1,3-thiazole-5-carboxylic acid	2-(ethylamino)-1,3-thiazole-5-carboxylic acid;1354963-14-6;SCHEMBL16113553;STL301976;AKOS015997002;CS-0264621;EN300-93506;2-(ethylamino)-1,3-thiazole-5-carboxylicacid;Z1267773927	172.030648	0.8377800000000002	positive	enammol	pluskal_enammol_5003_E21_id
QFUYZERHMQJGCA-UHFFFAOYSA-N	QFUYZERHMQJGCA	Cc1nsc(C)c1C(=O)O	Cc1nsc(C)c1C(=O)O	dimethyl-1,2-thiazole-4-carboxylic acid	dimethyl-1,2-thiazole-4-carboxylic acid;21486-26-0;3,5-Dimethylisothiazole-4-carboxylic acid;3,5-dimethyl-1,2-thiazole-4-carboxylic acid;3,5-Dimethyl-4-isothiazolecarboxylic acid;SCHEMBL8306201;QFUYZERHMQJGCA-UHFFFAOYSA-N;MFCD19981453;AKOS022715416;AT21164;dimethyl-1,2-thiazole-4-carboxylicacid;3,5-Dimethyl-isothiazole-4-carboxylic acid;CS-0239309;EN300-209410;Z1262512766	157.019749	1.29401	both	enammol	pluskal_enammol_5003_E21_id
DDVNOGMFQMGSFY-UHFFFAOYSA-N	DDVNOGMFQMGSFY	O=C(O)c1cn(-c2ccccc2F)nc1	O=C(O)c1cn(-c2ccccc2F)nc1	1-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid	1-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid;1134310-63-6;1-(2-fluorophenyl)pyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1-(2-fluorophenyl)-;1-(2-Fluorophenyl)-1H-pyrazole-4-carboxylicacid;SCHEMBL22209199;DTXSID30640978;DDVNOGMFQMGSFY-UHFFFAOYSA-N;MFCD09950609;STL433278;AKOS000196568;KS-6877;CS-0156633;FT-0727583;EN300-59969;D82589;F8889-3520;Z317041824	206.049156	1.4648799999999995	missing	enammol	pluskal_enammol_5003_E21_id
SSHIIUIONBLFSR-UHFFFAOYSA-N	SSHIIUIONBLFSR	Cn1cc(Oc2ccccc2C(=O)O)cn1	Cn1cc(Oc2ccccc2C(=O)O)cn1	2-[(1-methyl-1H-pyrazol-4-yl)oxy]benzoic acid	2-[(1-methyl-1H-pyrazol-4-yl)oxy]benzoic acid;1598156-28-5;2-(1-methylpyrazol-4-yl)oxybenzoic acid;AKOS033730183;2-[(1-methyl-1H-pyrazol-4-yl)oxy]benzoicacid;EN300-201384;Z1723810689	218.069142	0.9310699999999998	positive	enammol	pluskal_enammol_5003_E21_id
TXJDAAXTYICVPI-KWQFWETISA-N	TXJDAAXTYICVPI	CCN1C(=O)CCC(C(=O)O)C1c1ccnn1C	CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C	1969288-47-8	1969288-47-8;(2S,3S)-1-ethyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid;(2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid;rac-(2R,3R)-1-ethyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid, trans;AKOS034813987;EN300-303391;Z2522597550;rac-(2R,3R)-1-ethyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid	251.126991	0.7495899999999998	both	enammol	pluskal_enammol_5003_E21_id
AVKAZVYDPUIIAC-UHFFFAOYSA-N	AVKAZVYDPUIIAC	CC(C)c1nn(-c2ccccc2)cc1C(=O)O	CC(C)c1nn(-c2ccccc2)cc1C(=O)O	1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid	1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid;1003577-72-7;1-phenyl-3-propan-2-ylpyrazole-4-carboxylic acid;SCHEMBL4294367;AKOS009307171;CS-0250315;EN300-50456;1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylicacid;Z381389274	230.105528	2.39447	positive	enammol	pluskal_enammol_5003_E21_id
PBEHOGACXXHTFO-UHFFFAOYSA-N	PBEHOGACXXHTFO	CC1Oc2ccccc2OC1C(=O)O	CC1Oc2ccccc2OC1C(=O)O	3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid	3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;103204-87-1;2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;3-methyl-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylic acid;SCHEMBL11645792;DTXSID30405084;MFCD03069072;STK926541;AKOS000122868;AKOS016050320;EN300-14985;A907940;F2165-0003;Z118255124;3-methyl-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylicacid	194.057909	0.3746799999999998	negative	enammol	pluskal_enammol_5003_E21_id
FEQQMBBBBFVNMN-UHFFFAOYSA-N	FEQQMBBBBFVNMN	CC(=O)N1CCC(C(=O)O)C1	CC(=O)N1CCC(C(=O)O)C1	1-acetylpyrrolidine-3-carboxylic acid	1-acetylpyrrolidine-3-carboxylic acid;712270-40-1;1-acetyl-pyrrolidine-3-carboxylic acid;1-Acetyl-3-pyrrolidinecarboxylic acid;SCHEMBL3282152;1-acetylpyrrolidine-3-carboxylicacid;AKOS012305571;AB91380;CCG-211568;C78417;EN300-100180;3-Pyrrolidinecarboxylic acid, 1-acetyl- (9CI);F8889-5000;Z1078654182	157.073893	-0.0606	both	enammol	pluskal_enammol_5003_E22_id
VJYCHPGHOKIDDH-UHFFFAOYSA-N	VJYCHPGHOKIDDH	Nc1nc(CCC(=O)O)cs1	Nc1nc(CCC(=O)O)cs1	3-(2-amino-1,3-thiazol-4-yl)propanoic acid	3-(2-amino-1,3-thiazol-4-yl)propanoic acid;100114-41-8;4-thiazolepropanoic acid, 2-amino-;3-(2-Aminothiazol-4-yl)propanoic acid;3-(2-Amino-thiazol-4-yl)-propionic acid;NSC18510;CHEMBL419113;SCHEMBL2655261;4-Thiazolepropanoicacid,2-amino-;DTXSID00280749;HMS1701C13;MFCD07643246;NSC-18510;STK358713;3-(2-Aminothiazol-4-yl)propanoicacid;AKOS000276584;BB 0253949;CS-0259048;EN300-72196;Z1147235463	172.030648	0.3071799999999999	positive	enammol	pluskal_enammol_5003_E22_id
JOALTBZZXLKPMS-UHFFFAOYSA-N	JOALTBZZXLKPMS	O=C(O)c1cc2c(cc1)[nH]c(=O)n2C1CC1	O=C(O)c1cc2c(cc1)[nH]c(=O)n2C1CC1	1545947-91-8	1545947-91-8;3-cyclopropyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid;3-cyclopropyl-2-oxo-1H-benzimidazole-5-carboxylic acid;SCHEMBL20529124;AKOS021102556;EN300-304699;Z1543425242;3-cyclopropyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylicacid	218.069142	1.7794599999999998	positive	enammol	pluskal_enammol_5003_E22_id
ORMOJZFLVSEQOR-UHFFFAOYSA-N	ORMOJZFLVSEQOR	Cc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1	Cc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1	312531-87-6	312531-87-6;4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid;4-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid;4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;4-((3,5-dimethyl-1h-pyrazol-1-yl)methyl)benzoic acid;MLS000067374;Enamine_001357;Oprea1_181160;CHEMBL1549054;SCHEMBL16823991;DTXSID30346807;ORMOJZFLVSEQOR-UHFFFAOYSA-N;HMS1397N15;HMS2499D15;CCG-24859;MFCD01821597;STK298446;AKOS000103840;BS-37456;SMR000124862;FT-0762579;EN300-60226;Benzoic acid, 4-(3,5-dimethyl-1-pyrazolyl)-;4-(3,5-dimethylpyrazol-1-ylmethyl)benzoic acid;4-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoicacid;SR-01000524552;SR-01000524552-1;Z56793124;4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid #;4-(3,5-dimethyl-pyrazol-1-ylmethyl)-benzoic acid, AldrichCPR	230.105528	2.0276	positive	enammol	pluskal_enammol_5003_E22_id
FDNYHBASQZFVBL-UHFFFAOYSA-N	FDNYHBASQZFVBL	O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1	O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1	5-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid	5-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid;870704-22-6;3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid;5-(4-Fluoro-phenyl)-2H-pyrazole-3-carboxylic acid;890006-82-3;MFCD03420242;MLS-0091974.0001;BAS 06804310;CINNAMALDEHYDEOXIME;SCHEMBL70800;5-(4-fluoro-phenyl)-1H-pyrazole-3-carboxylic acid;cid_940540;CHEMBL1604946;BDBM45821;FDNYHBASQZFVBL-UHFFFAOYSA-N;DTXSID701008595;BCP16522;STK347689;AKOS000137856;AKOS000266409;AB14517;BS-4166;DS-0119;FS-1877;SY004182;AM20060798;AM20061228;BB 0219047;CS-0038334;FT-0717477;EN300-36320;1H-Pyrazole-3-carboxylicacid,5-(4-fluorophenyl)-;3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylicacid;5-(4-fluoro-phenyl)-2 h-pyrazole-3-carboxylic acid;3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid, 97%;F3250-0571;Z367678704;5-(4-Fluorophenyl)-1H-pyrazole-3-carboxylic acid, AldrichCPR	206.049156	1.47927	both	enammol	pluskal_enammol_5003_E22_id
FLQZMUXFJLKXGY-UHFFFAOYSA-N	FLQZMUXFJLKXGY	O=C(O)CNC(=O)Nc1ccccc1	O=C(O)CNC(=O)Nc1ccccc1	[(anilinocarbonyl)amino]acetic acid	[(anilinocarbonyl)amino]acetic acid;3016-39-5;2-(phenylcarbamoylamino)acetic acid;2-(3-phenylureido)acetic acid;2-[(phenylcarbamoyl)amino]acetic acid;(ANILINOCARBONYL)AMINO]ACETIC ACID;n-(phenylcarbamoyl)glycine;NSC25862;Phenylhydantoic acid;phenylcarbamoylglycine;5-phenylhydantoic acid;Oprea1_468688;2-(3-phenylureido)aceticacid;SCHEMBL333005;CHEMBL456604;DTXSID60282446;FLQZMUXFJLKXGY-UHFFFAOYSA-N;HMS1769G13;CCG-43544;MFCD00099343;NSC-25862;AKOS000264529;CS-0242852;2-[(ANILINOCARBONYL)AMINO]ACETIC ACID;EN300-25612;SR-01000633454-1;Z56760696	194.069142	0.5120899999999998	both	enammol	pluskal_enammol_5003_E22_id
RIWSEKKEBZUIFG-UHFFFAOYSA-N	RIWSEKKEBZUIFG	O=C(O)C1=NN(c2ccc(Cl)cc2)C(=O)CC1	O=C(O)C1=NN(c2ccc(Cl)cc2)C(=O)CC1	1-(4-chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid	1-(4-chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;926232-59-9;1-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;BMB23259;AKOS000131161;CS-0248378;EN300-39695;AB01000943-01;Z239550948;1-(4-chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylicacid	252.03017	1.52679	negative	enammol	pluskal_enammol_5003_E22_id
UBXDJATULWHIRT-UHFFFAOYSA-N	UBXDJATULWHIRT	CC1(C)CC2(CCO1)CC2C(=O)O	CC1(C)CC2(CCO1)CC2C(=O)O	5,5-dimethyl-6-oxaspiro[2.5]octane-1-carboxylic acid	5,5-dimethyl-6-oxaspiro[2.5]octane-1-carboxylic acid;1406908-37-9;5,5-dimethyl-6-oxaspiro[2.5]octane-2-carboxylic acid;AKOS013455729;EN300-245130;5,5-dimethyl-6-oxaspiro[2.5]octane-1-carboxylicacid	184.109944	1.6663	missing	enammol	pluskal_enammol_5003_E22_id
VMURDAHWBSKSRM-UHFFFAOYSA-N	VMURDAHWBSKSRM	O=C(O)c1nn(-c2ccccc2F)cc1	O=C(O)c1nn(-c2ccccc2F)cc1	1-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid	1-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid;1152534-81-0;1-(2-fluorophenyl)pyrazole-3-carboxylic acid;CWB53481;AKOS009260791;KS-10981;EN300-39094;1-(2-fluorophenyl)-1H-pyrazole-3-carboxylicacid;F8889-7931;Z362757390	206.049156	1.46488	positive	enammol	pluskal_enammol_5003_F3_id
FEVYXDFIUWVWRC-UHFFFAOYSA-N	FEVYXDFIUWVWRC	O=C(O)C1CC(c2ccc(F)cc2)C1	O=C(O)C1CC(c2ccc(F)cc2)C1	3-(4-fluorophenyl)cyclobutane-1-carboxylic acid	3-(4-fluorophenyl)cyclobutane-1-carboxylic acid;1235439-86-7;SCHEMBL16700488;SCHEMBL16700490;SCHEMBL16708936;AKOS023166110;SB22300;CS-0056971;EN300-61702;3-(4-fluorophenyl)cyclobutane-1-carboxylicacid;Z970074272	194.074308	2.34919	missing	enammol	pluskal_enammol_5003_F3_id
ZFEUSPILIYJEFJ-UHFFFAOYSA-N	ZFEUSPILIYJEFJ	O=C(O)CNC(=O)c1c(F)cccc1Cl	O=C(O)CNC(=O)c1c(F)cccc1Cl	2-[(2-chloro-6-fluorophenyl)formamido]acetic acid	2-[(2-chloro-6-fluorophenyl)formamido]acetic acid;883226-00-4;2-[(2-chloro-6-fluorobenzoyl)amino]acetic acid;C9H7ClFNO3;CCG-53219;AKOS000160529;CS-0259041;EN300-72163;2-[(2-chloro-6-fluorophenyl)formamido]aceticacid;SR-01000004005;SR-01000004005-1;SR-01000004005-2;Z85886697	231.009849	1.23879	both	enammol	pluskal_enammol_5003_F3_id
BNPUQHZYYWBHSW-UHFFFAOYSA-N	BNPUQHZYYWBHSW	CCN1CC(C(=O)O)CC1=O	CCN1CC(C(=O)O)CC1=O	1-ethyl-5-oxopyrrolidine-3-carboxylic acid	1-ethyl-5-oxopyrrolidine-3-carboxylic acid;52743-73-4;1-Ethyl-5-oxo-3-pyrrolidinecarboxylic acid;1-Ethyl-5-oxo-pyrrolidine-3-carboxylic acid;MFCD06653411;SCHEMBL8293964;DTXSID60405855;HMS1699L21;BBL020267;STK500675;AKOS000136902;AKOS016050713;AS-65503;1-ethyl-5-oxopyrrolidine-3-carboxylicacid;2-METHYL-2-PIPERIDINECARBOXYLICACID;BB 0217747;CS-0116567;FT-0764693;EN300-33478;W18668;1-Ethyl-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR;Z111495996	157.073893	-0.0606000000000002	both	enammol	pluskal_enammol_5003_F3_id
QPKZIGHNRLZBCL-UHFFFAOYSA-N	QPKZIGHNRLZBCL	O=C(O)Cc1c(F)cc(F)cc1	O=C(O)Cc1c(F)cc(F)cc1	2,4-Difluorophenylacetic acid	2,4-Difluorophenylacetic acid;81228-09-3;2-(2,4-difluorophenyl)acetic acid;Benzeneacetic acid, 2,4-difluoro-;2,4-Ddifluorophenylacetic acid;MFCD00009999;2,4-DIFLUOROBENZENEACETIC ACID;(2,4-difluorophenyl)acetic acid;2,4-Difluorophenylaceticacid;EINECS 279-709-4;SCHEMBL503325;2,4-difluorophenyl acetic acid;QPKZIGHNRLZBCL-UHFFFAOYSA-;DTXSID90230975;(2,4-difluoro-phenyl)acetic acid;2,4-Difluorophenylacetic acid, 97%;AKOS005218000;AC-7443;AM61666;CS-W020581;PS-8679;SY017050;A9987;D4321;FT-0610107;EN300-100639;W-104213;F0001-2095;Z362118706;InChI=1/C8H6F2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)	172.033586	1.53719	missing	enammol	pluskal_enammol_5003_F3_id
FIQGPIHRUIEFQF-UHFFFAOYSA-N	FIQGPIHRUIEFQF	Cc1nc2c(cc1)c(=O)c(C(=O)O)cn2C	Cc1nc2c(cc1)c(=O)c(C(=O)O)cn2C	1,7-dimethyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid	1,7-dimethyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid;13317-12-9;1,7-DIMETHYL-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID;SCHEMBL11407347;AKOS000281439;CS-0261107;EN300-77141;AU-059/43519053;Z1192367463;1,7-dimethyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylicacid;1,7-dimethyl-4-oxo-1,4-dihydro[1,8]naphthyridine-3-carboxylic acid	218.069142	1.3021699999999998	positive	enammol	pluskal_enammol_5003_F3_id
VKARCZKZPJUTSF-UHFFFAOYSA-N	VKARCZKZPJUTSF	CCC(=O)N1CCCCC1C(=O)O	CCC(=O)N1CCCCC1C(=O)O	1-propanoylpiperidine-2-carboxylic acid	1-propanoylpiperidine-2-carboxylic acid;1103289-56-0;1-PROPIONYLPIPERIDINE-2-CARBOXYLIC ACID;1-PROPIONYL-2-PIPERIDINECARBOXYLIC ACID;SCHEMBL9171568;MFCD09046790;AKOS000130867;AKOS016357597;SB41733;LS-09384;1-PROPIONYLPIPERIDINE-2-CARBOXYLICACID;EN300-48700;Z85895932	185.105193	0.8620999999999999	both	enammol	pluskal_enammol_5003_F3_id
WWIWDQKQLXRPOB-UHFFFAOYSA-N	WWIWDQKQLXRPOB	Cc1ccccc1-n1ncc(C(=O)O)c1C(F)F	Cc1ccccc1-n1ncc(C(=O)O)c1C(F)F	5-(difluoromethyl)-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid	5-(difluoromethyl)-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid;1498346-98-7;5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid;AKOS012187794;EN300-263518;Z1033285280;5-(difluoromethyl)-1-(2-methylphenyl)-1H-pyrazole-4-carboxylicacid	252.071034	2.4623800000000005	both	enammol	pluskal_enammol_5003_F3_id
QXZKLXFLHWLUHZ-UHFFFAOYSA-N	QXZKLXFLHWLUHZ	Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O	Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O	5-(difluoromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid	5-(difluoromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid;1375473-55-4;5-(DIFLUOROMETHYL)-3-METHYL-1-PHENYLPYRAZOLE-4-CARBOXYLIC ACID;AKOS033255582;EN300-90919;Z1259400489;5-(difluoromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylicacid	252.071034	2.4623800000000005	both	enammol	pluskal_enammol_5003_F4_id
HVXMUCXKBKGMSF-UHFFFAOYSA-N	HVXMUCXKBKGMSF	CC1(C)CC(CC(=O)O)CCO1	CC1(C)CC(CC(=O)O)CCO1	2-(2,2-dimethyloxan-4-yl)acetic acid	2-(2,2-dimethyloxan-4-yl)acetic acid;14390-07-9;2-(2,2-dimethyltetrahydro-2h-pyran-4-yl)acetic acid;2,2-dimethyl-4-tetrahydropyranylacetic acid;SCHEMBL2013137;ZB0518;AKOS013417486;EN300-135011;2-(2,2-dimethyltetrahydro-2h-pyran-4-yl)aceticacid;Z1192343588	172.109944	1.6663	missing	enammol	pluskal_enammol_5003_F4_id
FJIQQZXHNOTAEI-UHFFFAOYSA-N	FJIQQZXHNOTAEI	Cn1nc(CC(=O)O)c2ccccc2c1=O	Cn1nc(CC(=O)O)c2ccccc2c1=O	28081-52-9	28081-52-9;(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid;2-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid;(3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid;2-(3-methyl-4-oxophthalazin-1-yl)acetic acid;MFCD01192103;1-Phthalazineacetic acid, 3,4-dihydro-3-methyl-4-oxo-;CBMicro_025585;Oprea1_063480;Oprea1_753595;SCHEMBL15597471;(3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)acetic acid;DTXSID50351670;BBL003512;CCG-12536;STK137835;AKOS000112014;WAY-301328;VS-01358;BIM-0025470.P001;CS-0089655;FT-0676661;EN300-12980;C13774;A913502;Z89270668;(3-METHYL-4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-ACETICACID;2-(3-METHYL-4-OXO-3,4-DIHYDRO-1-PHTHALAZINYL)ACETIC ACID;(3-methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid, AldrichCPR	218.069142	0.9773599999999998	both	enammol	pluskal_enammol_5003_F4_id
PKCIDMQPMJHMGR-UHFFFAOYSA-N	PKCIDMQPMJHMGR	O=C1CCCCC(C(=O)O)N1	O=C1CCCCC(C(=O)O)N1	7-oxoazepane-2-carboxylic acid	7-oxoazepane-2-carboxylic acid;14668-76-9;7-oxoazepane-2-carboxylicacid;SCHEMBL6501628;AKOS021982995;NCGC00456096-01;CS-0261798;EN300-80083;F8880-3827;Z1217989816	157.073893	0.1297999999999999	both	enammol	pluskal_enammol_5003_F4_id
BTTTZTDHHFSDKD-UHFFFAOYSA-N	BTTTZTDHHFSDKD	O=C(O)c1c(-n2cccn2)ccc(F)c1	O=C(O)c1c(-n2cccn2)ccc(F)c1	5-FLUORO-2-(1H-PYRAZOL-1-YL)BENZOIC ACID	5-FLUORO-2-(1H-PYRAZOL-1-YL)BENZOIC ACID;1152964-04-9;5-fluoro-2-pyrazol-1-ylbenzoic acid;SCHEMBL17007197;BTTTZTDHHFSDKD-UHFFFAOYSA-N;CWB96404;AKOS009461600;EN300-192645;5-FLUORO-2-(1H-PYRAZOL-1-YL)BENZOICACID;Z415637822	206.049156	1.46488	both	enammol	pluskal_enammol_5003_F4_id
VJNJSFNQOGTRDI-UHFFFAOYSA-N	VJNJSFNQOGTRDI	O=C(O)c1c2nccc(C(F)(F)F)n2nc1	O=C(O)c1c2nccc(C(F)(F)F)n2nc1	7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid	7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;869947-41-1;MFCD04969250;SCHEMBL18208300;VJNJSFNQOGTRDI-UHFFFAOYSA-N;BBL039906;STK349519;AKOS000146727;CS-0264414;EN300-92737;7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylicacid	231.025561	1.12267	missing	enammol	pluskal_enammol_5003_F4_id
VDUOOJKMVVKJKA-UHFFFAOYSA-N	VDUOOJKMVVKJKA	CC(C)(C)N1CC(C(=O)O)CC1=O	CC(C)(C)N1CC(C(=O)O)CC1=O	773865-05-7	773865-05-7;1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid;1-(tert-butyl)-5-oxopyrrolidine-3-carboxylic acid;1-tert-Butyl-5-oxo-3-pyrrolidinecarboxylic acid;1-tert-Butyl-5-oxo-pyrrolidine-3-carboxylic acid;MFCD04989713;ChemDiv3_014163;MLS000716628;SCHEMBL572595;CHEMBL1516536;DTXSID10998601;HMS1513D17;HMS2629P18;BBL007902;STK500677;AKOS000138577;AKOS016041648;CCG-120938;IDI1_029961;SMR000278145;VS-01747;BB 0218115;CS-0071067;FT-0767678;EN300-33680;1-(tert-butyl)-5-oxopyrrolidine-3-carboxylicacid;AS-871/42983218;F2101-0036;Z111714844;1-tert-Butyl-5-oxopyrrolidine-3-carboxylic acid, AldrichCPR	185.105193	0.718	both	enammol	pluskal_enammol_5003_F4_id
GYNJQGQQKIBROE-UHFFFAOYSA-N	GYNJQGQQKIBROE	CC1=C(C(=O)O)Cn2ncnc2N1C	CC1=C(C(=O)O)Cn2ncnc2N1C	1564571-59-0	1564571-59-0;4,5-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid;4,5-dimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid;AKOS026727133;EN300-138582;Z1638513599;4,5-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylicacid	194.080376	-0.2941099999999998	positive	enammol	pluskal_enammol_5003_F4_id
YBPYKQCBFDDVMV-UHFFFAOYSA-N	YBPYKQCBFDDVMV	O=C(O)c1cn(C2CCCCC2)nc1	O=C(O)c1cn(C2CCCCC2)nc1	1-cyclohexyl-1H-pyrazole-4-carboxylic acid	1-cyclohexyl-1H-pyrazole-4-carboxylic acid;1177299-30-7;1-cyclohexylpyrazole-4-carboxylic acid;SCHEMBL11169558;TQP0077;CXB29930;MFCD09965722;AKOS008146651;1-cyclohexyl-1H-pyrazole-4-carboxylicacid;CS-0217464;EN300-74753;W16041;F2169-0518;Z802543014	194.105528	2.03179	positive	enammol	pluskal_enammol_5003_F5_id
SNWATFVBWAQZGP-YUMQZZPRSA-N	SNWATFVBWAQZGP	CC(C)C1OCCCC1C(=O)O	CC(C)[C@@H]1OCCC[C@@H]1C(=O)O	1909294-46-7	1909294-46-7;(2S,3S)-2-Propan-2-yloxane-3-carboxylic acid;rac-(2R,3R)-2-(propan-2-yl)oxane-3-carboxylic acid, cis;EN300-258048;rac-(2R,3R)-2-(propan-2-yl)oxane-3-carboxylic acid;(2S,3S)-2-Isopropyltetrahydro-2H-pyran-3-carboxylic acid	172.109944	1.5222	missing	enammol	pluskal_enammol_5003_F5_id
BXEQLEUNAJFOEP-UHFFFAOYSA-N	BXEQLEUNAJFOEP	O=C(O)c1cc(NC(=O)c2ccco2)ccc1	O=C(O)c1cc(NC(=O)c2ccco2)ccc1	3-(furan-2-amido)benzoic acid	3-(furan-2-amido)benzoic acid;293761-91-8;3-(Furan-2-carboxamido)benzoic acid;3-(furan-2-carbonylamino)benzoic acid;3-[(furan-2-ylcarbonyl)amino]benzoic acid;Maybridge3_002339;Cambridge id 7200114;Oprea1_393373;CBDivE_006856;SCHEMBL18906020;HMS1437K07;3-(Furan-2-carboxamido)benzoicacid;MFCD00223215;STK259712;AKOS000105217;IDI1_013726;LS-12373;EN300-50271;E84952;SR-01000422025;J-510879;SR-01000422025-1;Z85877478;F0722-5946	231.053158	1.7400699999999998	both	enammol	pluskal_enammol_5003_F5_id
CCUFHQQWZTVOCR-UHFFFAOYSA-N	CCUFHQQWZTVOCR	O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1	O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1	17969-26-5	17969-26-5;[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetic acid;[2-(3-Chloro-phenyl)-thiazol-4-yl]-acetic acid;2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetic acid;2-(2-(3-chlorophenyl)thiazol-4-yl)acetic acid;MFCD06366743;SCHEMBL9555459;BBL030500;STK719739;AKOS000303397;VS-09850;EN300-11435;2-(2-(3-chlorophenyl)thiazol-4-yl)aceticacid;Z57046958	252.996427	2.655870000000001	positive	enammol	pluskal_enammol_5003_F5_id
CSBJIXVKDCZBPF-UHFFFAOYSA-N	CSBJIXVKDCZBPF	O=C(O)CCC1CCC(=O)N1	O=C(O)CCC1CCC(=O)N1	3-(5-oxopyrrolidin-2-yl)propanoic acid	3-(5-oxopyrrolidin-2-yl)propanoic acid;7766-86-1;3-(5-Oxo-pyrrolidin-2-yl)-propionic acid;5-oxo-2-pyrrolidinepropanoic acid;ChemDiv3_006813;3-(5-oxo-2-pyrrolidinyl)propanoic acid;CHEMBL356492;SCHEMBL4579585;DTXSID50404559;CSBJIXVKDCZBPF-UHFFFAOYSA-N;HMS1492F15;STK974410;AKOS000303514;AKOS016344624;3-(5-oxopyrrolidin-2-yl)propanoicacid;IDI1_024723;BB 0262777;CS-0308008;FT-0678710;EN300-104592;A865176;F2147-7987;Z1198163513	157.073893	0.1297999999999999	both	enammol	pluskal_enammol_5003_F5_id
ZRQLDWFNRLRPCR-UHFFFAOYSA-N	ZRQLDWFNRLRPCR	COc1c2oc(C(=O)O)c(C)c2ccc1	COc1c2oc(C(=O)O)c(C)c2ccc1	7-methoxy-3-methyl-1-benzofuran-2-carboxylic acid	7-methoxy-3-methyl-1-benzofuran-2-carboxylic acid;18703-80-5;7-Methoxy-3-methylbenzofuran-2-carboxylic acid;2-Benzofurancarboxylic acid, 7-methoxy-3-methyl-;SCHEMBL11746504;DTXSID30510768;AKOS005261797;CS-0253444;7-Methoxy-3-methylbenzofuran-2-carboxylicacid;EN300-64400;Z384972006	206.057909	1.44777	negative	enammol	pluskal_enammol_5003_F5_id
ROXXNENGCGLRSW-UHFFFAOYSA-N	ROXXNENGCGLRSW	O=C(O)CNC(=O)C1CCCCC1	O=C(O)CNC(=O)C1CCCCC1	Hexahydrohippurate	Hexahydrohippurate;32377-88-1;(Cyclohexanecarbonyl-amino)-acetic acid;hexahydrohippuric acid;2-(cyclohexanecarboxamido)acetic acid;2-(cyclohexanecarbonylamino)acetic acid;Glycine, N-(cyclohexylcarbonyl)-;2-(cyclohexylformamido)acetic acid;N-(cyclohexylcarbonyl)glycine;8QEB8PUK0Y;(Cyclohexanecarbonyl)glycine;Cyclohexanoylglycine;SR-01000510984;UNII-8QEB8PUK0Y;Enamine_005036;Oprea1_834859;SCHEMBL1449384;DTXSID80186093;CHEBI:141364;ROXXNENGCGLRSW-UHFFFAOYSA-N;HMS1408E20;MFCD00619714;STK142164;AKOS000114572;HY-W403633;Cyclohexanecarboxamide, N-carboxymethyl-;IDI1_007623;[(Cyclohexylcarbonyl)amino]acetic acid #;CS-0516416;EN300-00169;F21119;(cyclohexanecarbonyl-amino)-acetic acid, AldrichCPR;J-501800;SR-01000510984-1;SR-01000510984-2;Q27270901;Z56887666	185.105193	0.7674999999999994	both	enammol	pluskal_enammol_5003_F5_id
SNRBRGWGFGRPSY-UHFFFAOYSA-N	SNRBRGWGFGRPSY	Cc1c2ncn(CC(=O)O)c(=O)c2ccc1	Cc1c2ncn(CC(=O)O)c(=O)c2ccc1	875164-01-5	875164-01-5;(8-methyl-4-oxoquinazolin-3(4H)-yl)acetic acid;2-(8-methyl-4-oxoquinazolin-3(4H)-yl)acetic acid;2-(8-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid;CHEMBL4446091;2-(8-methyl-4-oxoquinazolin-3-yl)acetic acid;BDBM50530951;AKOS009084588;BB 0218572;CS-0241742;FT-0749359;EN300-23733;AB00741051-01;(8-methyl-4-oxo-3(4H)-quinazolinyl)acetic acid;2-(8-methyl-4-oxoquinazolin-3(4H)-yl)aceticacid;J-501711;Z164706012	218.069142	1.2062799999999998	both	enammol	pluskal_enammol_5003_F5_id
VAOZSTIKIWWEDB-UHFFFAOYSA-N	VAOZSTIKIWWEDB	COc1cccc2c1OCC(C(=O)O)=C2	COc1cccc2c1OCC(C(=O)O)=C2	8-Methoxy-2H-chromene-3-carboxylic acid	8-Methoxy-2H-chromene-3-carboxylic acid;57543-59-6;2H-1-Benzopyran-3-carboxylic acid, 8-methoxy-;SCHEMBL981963;DTXSID70377190;VAOZSTIKIWWEDB-UHFFFAOYSA-N;BBL028381;MFCD00202018;STL372921;AKOS000623135;4G-319S;SB37749;CS-0250296;EN300-50369;Z228588764	206.057909	0.5760700000000001	missing	enammol	pluskal_enammol_5003_F6_id
DHYDNNBBTZBCNI-UHFFFAOYSA-N	DHYDNNBBTZBCNI	Cc1cc(C(=O)O)nn1C(C)C1CC1	Cc1cc(C(=O)O)nn1C(C)C1CC1	1-(1-cyclopropylethyl)-5-methyl-1H-pyrazole-3-carboxylic acid	1-(1-cyclopropylethyl)-5-methyl-1H-pyrazole-3-carboxylic acid;1432680-82-4;1-(1-cyclopropylethyl)-5-methylpyrazole-3-carboxylic acid;DTXSID801174761;AKOS026730461;CS-0225582;EN300-124358;Z1558581692;1-(1-cyclopropylethyl)-5-methyl-1H-pyrazole-3-carboxylicacid;1H-Pyrazole-3-carboxylic acid, 1-(1-cyclopropylethyl)-5-methyl-	194.105528	1.7513	positive	enammol	pluskal_enammol_5003_F6_id
YQRPWJPZGPIGIK-UHFFFAOYSA-N	YQRPWJPZGPIGIK	CC(O)(Cn1ccc2c(ccs2)c1=O)C(=O)O	CC(O)(Cn1ccc2c(ccs2)c1=O)C(=O)O	1708229-12-2	1708229-12-2;2-hydroxy-2-methyl-3-{4-oxo-4H,5H-thieno[3,2-c]pyridin-5-yl}propanoic acid;2-hydroxy-2-methyl-3-(4-oxothieno[3,2-c]pyridin-5-yl)propanoic acid;2-Hydroxy-2-methyl-3-(4-oxo-4h,5h-thieno[3,2-c]pyridin-5-yl)propanoic acid;AKOS033633460;EN300-179962;Z1606792575;2-hydroxy-2-methyl-3-{4-oxo-4H,5H-thieno[3,2-c]pyridin-5-yl}propanoicacid	253.040879	1.37007	both	enammol	pluskal_enammol_5003_F6_id
MBVSUQVIOMFOBI-NKWVEPMBSA-N	MBVSUQVIOMFOBI	CCC(=O)NC1CCC(C(=O)O)C1	CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1	1841744-94-2	1841744-94-2;rac-(1R,3S)-3-propanamidocyclopentane-1-carboxylic acid;(1S,3R)-3-(propanoylamino)cyclopentane-1-carboxylic acid;EN300-250366;(1S,3R)-3-Propionamidocyclopentane-1-carboxylic acid;Z1970509142	185.105193	0.7658999999999996	both	enammol	pluskal_enammol_5003_F6_id
JLIAUXQHFQGOGT-UHFFFAOYSA-N	JLIAUXQHFQGOGT	CC(C(=O)O)C1CCC(=O)N1	CC(C(=O)O)C1CCC(=O)N1	2-(5-oxopyrrolidin-2-yl)propanoic acid	2-(5-oxopyrrolidin-2-yl)propanoic acid;24454-63-5;SCHEMBL9268468;AKOS023826010;2-(5-oxopyrrolidin-2-yl)propanoicacid;AT19054;EN300-249421;Z2255110079	157.073893	-0.0143000000000001	both	enammol	pluskal_enammol_5003_F6_id
WKALCJSOAPWBSJ-UHFFFAOYSA-N	WKALCJSOAPWBSJ	COc1ccc(-n2ccc(C(=O)O)n2)cc1	COc1ccc(-n2ccc(C(=O)O)n2)cc1	1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid	1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid;1152534-54-7;1-(4-methoxyphenyl)pyrazole-3-carboxylic acid;SCHEMBL7055587;WKALCJSOAPWBSJ-UHFFFAOYSA-N;CWB53454;AKOS008118965;EN300-54153;1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylicacid;Z362757354	218.069142	0.8719699999999999	positive	enammol	pluskal_enammol_5003_F6_id
LKSXLVUUFLNDSS-UHFFFAOYSA-N	LKSXLVUUFLNDSS	O=C(O)c1ccc(NC(=O)c2ccco2)cc1	O=C(O)c1ccc(NC(=O)c2ccco2)cc1	4-(2-Furoylamino)benzoic acid	4-(2-Furoylamino)benzoic acid;5768-34-3;4-(Furan-2-carboxamido)benzoic acid;4-(furan-2-carbonylamino)benzoic acid;4-(furan-2-amido)benzoic acid;4-[(furan-2-ylcarbonyl)amino]benzoic acid;NSC270093;Oprea1_024007;Oprea1_221658;4-(2-Furamido)benzoic acid;CBDivE_004656;SCHEMBL15056399;DTXSID90313434;LKSXLVUUFLNDSS-UHFFFAOYSA-N;4-(2-Furoylamino)benzoic acid #;4-(Furan-2-carboxamido)benzoicacid;BBL000181;MFCD00522706;STK324568;AKOS000105241;NSC-270093;SB61835;4-[(2-furylcarbonyl)amino]benzoic acid;AS-59935;4-(2-furoylamino)benzoic acid, AldrichCPR;BB 0259309;CS-0062201;FT-0683282;EN300-13554;W18091;A869616;Z85880314	231.053158	1.7400699999999998	missing	enammol	pluskal_enammol_5003_F6_id
WMHUKKRNWMPXKB-UHFFFAOYSA-N	WMHUKKRNWMPXKB	O=C(O)C(O)CC1CCCCC1	O=C(O)C(O)CC1CCCCC1	3-cyclohexyl-2-hydroxypropanoic acid	3-cyclohexyl-2-hydroxypropanoic acid;25400-54-8;MFCD17171007;SCHEMBL2164847;WMHUKKRNWMPXKB-UHFFFAOYSA-N;a-Hydroxy-cyclohexanepropanoic acid;3-cyclohexyl-2-hydroxypropanoicacid;2-hydroxy-3-cyclohexylpropionic acid;MFCD17171008;3-cyclohexyl-2-hydroxy-propionic acid;AKOS014316186;AB88772;AB89443;SB84048;SY326880;SY344208;FT-0746396;EN300-176071;F78972	172.109944	1.4023	negative	enammol	pluskal_enammol_5003_F6_id
MOCBJMTUHWKNAQ-UHFFFAOYSA-N	MOCBJMTUHWKNAQ	O=C(O)c1c(C2CCCCC2)[nH]nc1	O=C(O)c1c(C2CCCCC2)[nH]nc1	3-cyclohexyl-1H-pyrazole-4-carboxylic acid	3-cyclohexyl-1H-pyrazole-4-carboxylic acid;874908-44-8;5-cyclohexyl-1H-pyrazole-4-carboxylic acid;3-CYCLOHEXYL-1H-PYRAZOLE-4-CARBOXYLICACID;SCHEMBL19815488;ZJB90844;MFCD09864308;3-cyclohexylpyrazole-4-carboxylic acid;AKOS009990531;BS-39352;FT-0687741;EN300-66242;3-Cyclohexyl-1H-pyrazole-4-carboxylic acid, AldrichCPR;Z448247842	194.105528	2.04618	positive	enammol	pluskal_enammol_5003_F7_id
PUUMWLAHRHUIBU-UHFFFAOYSA-N	PUUMWLAHRHUIBU	O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1	O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1	175205-45-5	175205-45-5;1-(2-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid;1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid;MFCD00084924;Maybridge1_007240;1-(2-Chloro-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid;Oprea1_618487;SCHEMBL5843442;HMS562B02;DTXSID40372298;SEW 00806;STK018153;AKOS000198920;AKOS016045147;BS-4681;CCG-245443;BB 0217906;CS-0206707;FT-0678696;EN300-10119;F10700;A881607;Z56995163;1-(2-Chlorobenzyl)-5-oxopyrrolidine- 3-carboxylic acid;F1904-0097;1-(2-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid, AldrichCPR;3-Pyrrolidinecarboxylic acid, 1-[(2-chlorophenyl)methyl]-5-oxo-	253.050571	1.71839	both	enammol	pluskal_enammol_5003_F7_id
WKQUFVTUGGLNNO-UHFFFAOYSA-N	WKQUFVTUGGLNNO	CC(C)C(=O)N1CCCC1C(=O)O	CC(C)C(=O)N1CCCC1C(=O)O	1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid	1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid;1-ISOBUTYRYLPROLINE;23500-16-5;1-isobutyrylpyrrolidine-2-carboxylic acid;1-(2-methylpropanoyl)proline;1-isobutyryl-L-proline;SCHEMBL967588;CHEMBL223913;MFCD09047850;MFCD12795270;STL140412;AKOS000131321;AKOS017271967;1-isobutyrylpyrrolidine-2-carboxylicacid;LS-09391;SY095820;CS-0216564;EN300-51419;Z85890939	185.105193	0.718	both	enammol	pluskal_enammol_5003_F7_id
AYKKNCZWZNXBGY-UHFFFAOYSA-N	AYKKNCZWZNXBGY	COc1cc2c(C=C(C(=O)O)CO2)cc1	COc1cc2c(C=C(C(=O)O)CO2)cc1	7-methoxy-2H-chromene-3-carboxylic Acid	7-methoxy-2H-chromene-3-carboxylic Acid;57543-60-9;7-METHOXY-2H-CHROMENE-3-CARBOXYLICACID;2H-1-Benzopyran-3-carboxylic acid, 7-methoxy-;7-methoxy-2H-1-benzopyran-3-carboxylic acid;SCHEMBL432850;DTXSID30455807;AYKKNCZWZNXBGY-UHFFFAOYSA-N;MFCD04114606;AKOS000118024;AB18666;4-(DIMETHYLAMINO)PHENETHYLALCOHOL;AS-79232;CS-0342837;FT-0725541;EN300-26148;H10644;A831489;Z220616948	206.057909	0.5760700000000001	missing	enammol	pluskal_enammol_5003_F7_id
SNWATFVBWAQZGP-UHFFFAOYSA-N	SNWATFVBWAQZGP	CC(C)C1OCCCC1C(=O)O	CC(C)C1OCCCC1C(=O)O	2-(propan-2-yl)oxane-3-carboxylic acid	2-(propan-2-yl)oxane-3-carboxylic acid;1462238-06-7;2-propan-2-yloxane-3-carboxylic acid;AKOS017547658;EN300-175427;2-Isopropyltetrahydro-2H-pyran-3-carboxylic acid;2-Isopropyltetrahydro-2H-pyran-3-carboxylicacid;Z1318264633	172.109944	1.5222	missing	enammol	pluskal_enammol_5003_F7_id
ZVMVNRWWXZEPMS-UHFFFAOYSA-N	ZVMVNRWWXZEPMS	Cc1cnc(-c2cc(C(=O)O)ccc2)s1	Cc1cnc(-c2cc(C(=O)O)ccc2)s1	3-(5-methyl-1,3-thiazol-2-yl)benzoic acid	3-(5-methyl-1,3-thiazol-2-yl)benzoic acid;1247118-11-1;AKOS011945319;3-(5-Methylthiazol-2-yl)benzoic acid;3-(5-methyl-1,3-thiazol-2-yl)benzoicacid;EN300-84319;Z994267518	219.0354	2.32728	positive	enammol	pluskal_enammol_5003_F7_id
JNYOJLXLGJTEEB-UHFFFAOYSA-N	JNYOJLXLGJTEEB	O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2	O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2	2-benzoyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid	2-benzoyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;1909336-08-8;AKOS034009658;EN300-269265;EN300-37375146;2-benzoyl-2-azabicyclo[2.1.1]hexane-1-carboxylicacid;Z274312150;(1s,4s)-2-benzoyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid	231.089543	1.32109	positive	enammol	pluskal_enammol_5003_F7_id
XOMYTIUVNSWEAI-UHFFFAOYSA-N	XOMYTIUVNSWEAI	O=C(O)CCN1CCCC1=O	O=C(O)CCN1CCCC1=O	3-(2-oxopyrrolidin-1-yl)propanoic acid	3-(2-oxopyrrolidin-1-yl)propanoic acid;77191-38-9;3-(2-Oxo-pyrrolidin-1-yl)-propionic acid;2-Oxo-1-pyrrolidinepropionic acid;2-Oxo-1-pyrrolidinepropanoic acid;3-(2-oxo-1-pyrrolidinyl)propanoic acid;MFCD05237379;BAS 03320419;1-Pyrrolidinepropanoic acid, 2-oxo-;SCHEMBL443220;DTXSID70998445;XOMYTIUVNSWEAI-UHFFFAOYSA-N;BBL013242;STK502201;AKOS000146255;3-(2-oxopyrrolidin-1-yl)propanoicacid;3-(2-Oxo-1-pyrrolidinyl)propionic acid;AS-30271;SY079236;3-(2-Oxo-pyrrolidin-1-yl)propanoic acid;BB 0240348;CS-0147737;FT-0677235;EN300-67191;3-(2-OXO-PYRROLIDIN-1-YL)-PROPIONICACID;A903697;AO-365/41115408;3-(2-oxopyrrolidin-1-yl)propanoic acid, AldrichCPR;Z240085326	157.073893	0.0834999999999996	positive	enammol	pluskal_enammol_5003_F7_id
JSYNROPGKZVGRJ-UHFFFAOYSA-N	JSYNROPGKZVGRJ	O=C(O)Cc1c(-c2ccccc2)ncs1	O=C(O)Cc1c(-c2ccccc2)ncs1	859482-70-5	859482-70-5;2-(4-phenyl-1,3-thiazol-5-yl)acetic acid;CHEMBL2347848;AKOS017407470;2-(4-phenyl-1,3-thiazol-5-yl)aceticacid;EN300-245584;Z1343609137	219.0354	2.00247	positive	enammol	pluskal_enammol_5003_F8_id
RENDIPWTRHVRMG-UHFFFAOYSA-N	RENDIPWTRHVRMG	O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1	O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1	1-(isoindoline-2-carbonyl)cyclopropanecarboxylic acid	1-(isoindoline-2-carbonyl)cyclopropanecarboxylic acid;1459289-81-6;1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid;AKOS011514127;CS-0236374;EN300-1705746;1-(isoindoline-2-carbonyl)cyclopropanecarboxylicacid;Z963458200;1-(2,3-dihydro-1H-isoindole-2-carbonyl)cyclopropane-1-carboxylic acid	231.089543	1.28418	both	enammol	pluskal_enammol_5003_F8_id
YIVPVTFGZULOPO-UHFFFAOYSA-N	YIVPVTFGZULOPO	CC(O)c1ncc(C(=O)O)s1	CC(O)c1ncc(C(=O)O)s1	2-(1-hydroxyethyl)-1,3-thiazole-5-carboxylic acid	2-(1-hydroxyethyl)-1,3-thiazole-5-carboxylic acid;1803610-44-7;DTXSID301246670;AKOS026745173;EN300-197778;5-Thiazolecarboxylic acid, 2-(1-hydroxyethyl)-;2-(1-hydroxyethyl)-1,3-thiazole-5-carboxylicacid;Z1504675401	173.014664	0.78518	both	enammol	pluskal_enammol_5003_F8_id
VOOCQPOSPBMQSK-UHFFFAOYSA-N	VOOCQPOSPBMQSK	COc1cc2c(cc1)OCC(C(=O)O)=C2	COc1cc2c(cc1)OCC(C(=O)O)=C2	6-Methoxy-2H-chromene-3-carboxylic acid	6-Methoxy-2H-chromene-3-carboxylic acid;57543-62-1;MFCD00202057;SCHEMBL3198679;DTXSID90377258;VOOCQPOSPBMQSK-UHFFFAOYSA-N;HMS3449D15;BBL028383;STL372922;AKOS000623158;5G-302S;AB04730;CCG-147970;6-Methoxy-2H-3-chromenecarboxylic acid;6-Methoxy-2H-chromone-3-carboxylic acid;SY173477;FT-0677551;EN300-49437;A831491;J-519451;6-Methoxy-2H-chromene-3-carboxylic acid, AldrichCPR;F2121-0015;Z228588852	206.057909	0.5760700000000001	missing	enammol	pluskal_enammol_5003_F8_id
WLHVFWMGYCZXDM-UHFFFAOYSA-N	WLHVFWMGYCZXDM	CC(NC(=O)C1CCCC1)C(=O)O	CC(NC(=O)C1CCCC1)C(=O)O	2-(cyclopentylformamido)propanoic acid	2-(cyclopentylformamido)propanoic acid;252678-52-7;2-(Cyclopentanecarboxamido)propanoic acid;N-(CYCLOPENTYLCARBONYL)ALANINE;2-(cyclopentanecarbonylamino)propanoic acid;N-cyclopentylcarbonyl-alanine;SCHEMBL5901288;WLHVFWMGYCZXDM-UHFFFAOYSA-N;2-cyclopentanoylaminopropionic acid;2-cyclopentanoylamino-propionic acid;CKA67852;AKOS000125720;AKOS016884968;2-(Cyclopentanecarboxamido)propanoicacid;EN300-42956	185.105193	0.7659	both	enammol	pluskal_enammol_5003_F8_id
HILDSQMINZBXHC-UHFFFAOYSA-N	HILDSQMINZBXHC	O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1	O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1	4-(cyclopentanesulfonyl)benzoic acid	4-(cyclopentanesulfonyl)benzoic acid;860697-74-1;4-cyclopentylsulfonylbenzoic acid;SCHEMBL3714450;4-(Cyclopentylsulfonyl)benzoicacid;4-(Cyclopentylsulfonyl)benzoic acid;AKOS000183632;CS-0252586;EN300-60863;Z295402826	254.06128	1.93838	negative	enammol	pluskal_enammol_5003_F8_id
WWBAHELRZNIKDI-UHFFFAOYSA-N	WWBAHELRZNIKDI	O=C(O)CC1CCC(=O)NC1	O=C(O)CC1CCC(=O)NC1	2-(6-oxopiperidin-3-yl)acetic acid	2-(6-oxopiperidin-3-yl)acetic acid;933753-48-1;2-(6-oxopiperidin-3-yl)aceticacid;AKOS022715446;CS-0119777;EN300-246992;Z1416171278	157.073893	-0.0126999999999998	both	enammol	pluskal_enammol_5003_F8_id
RBKKJRSZEGHNKP-UHFFFAOYSA-N	RBKKJRSZEGHNKP	O=C(O)c1cc2c(s1)c(=O)[nH]cc2	O=C(O)c1cc2c(s1)c(=O)[nH]cc2	1360929-98-1	1360929-98-1;7-oxo-6H,7H-thieno[2,3-c]pyridine-2-carboxylic acid;7-oxo-6H-thieno[2,3-c]pyridine-2-carboxylic acid;AKOS033908047;EN300-262404;7-oxo-6H,7H-thieno[2,3-c]pyridine-2-carboxylicacid;Z1551950898	194.999014	1.70456	both	enammol	pluskal_enammol_5003_F8_id
PUGDEACANJGZAI-UHFFFAOYSA-N	PUGDEACANJGZAI	CN(C)C(=O)C1(C(=O)O)CC1	CN(C)C(=O)C1(C(=O)O)CC1	1-(dimethylcarbamoyl)cyclopropane-1-carboxylic acid	1-(dimethylcarbamoyl)cyclopropane-1-carboxylic acid;1-(Dimethylcarbamoyl)cyclopropanecarboxylic acid;1229625-39-1;SCHEMBL20702573;AKOS011376273;1-(Dimethylcarbamoyl)cyclopropanecarboxylicacid;EN300-180875;Z951183688	157.073893	-0.0606000000000004	both	enammol	pluskal_enammol_5003_F9_id
WAMQATHIOSRXIU-UHFFFAOYSA-N	WAMQATHIOSRXIU	Cc1c(C(=O)O)nnn1-c1c(F)cc(Cl)cc1	Cc1c(C(=O)O)nnn1-c1c(F)cc(Cl)cc1	1-(4-chloro-2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid	1-(4-chloro-2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1094411-41-2;1-(4-chloro-2-fluorophenyl)-5-methyltriazole-4-carboxylic acid;AKOS009310903;CS-0263332;EN300-86253;Z381397910;1-(4-chloro-2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid	255.021082	1.76699	positive	enammol	pluskal_enammol_5003_F9_id
LCYQGLJBTMBDSC-UHFFFAOYSA-N	LCYQGLJBTMBDSC	O=C(O)CN1CCCCCCC1=O	O=C(O)CN1CCCCCCC1=O	2-(2-oxoazocan-1-yl)acetic acid	2-(2-oxoazocan-1-yl)acetic acid;1016699-66-3;SCHEMBL11036951;2-(2-oxoazocan-1-yl)aceticacid;AKOS000162282;CS-0249032;EN300-42261;AB01002302-01;Z285233536	185.105193	0.8636999999999997	positive	enammol	pluskal_enammol_5003_F9_id
OBTRHBQUXRJHJR-UHFFFAOYSA-N	OBTRHBQUXRJHJR	O=C(O)c1noc(-c2cccs2)c1	O=C(O)c1noc(-c2cccs2)c1	763109-71-3	763109-71-3;5-(thiophen-2-yl)isoxazole-3-carboxylic acid;5-Thiophen-2-yl-isoxazole-3-carboxylic acid;5-(2-thienyl)isoxazole-3-carboxylic acid;5-thiophen-2-yl-1,2-oxazole-3-carboxylic acid;5-thien-2-ylisoxazole-3-carboxylic acid;5-(thiophen-2-yl)-1,2-oxazole-3-carboxylic acid;5-(2-thienyl)-3-isoxazolecarboxylic acid;MFCD04113955;3-Isoxazolecarboxylicacid, 5-(2-thienyl)-;BAS 07803753;5-THIOPHEN-2-YL-ISOXAZOLE-3-CARBOXYLICACID;SCHEMBL619636;CHEMBL4207819;DTXSID80390097;OBTRHBQUXRJHJR-UHFFFAOYSA-N;BBL039965;STK349639;AKOS000263558;AS-5242;SY015177;BB 0259522;CS-0071106;FT-0677310;EN300-24764;A865507;F3284-8087	194.999014	1.66657	missing	enammol	pluskal_enammol_5003_F9_id
NYJHTTLXERQUIV-UHFFFAOYSA-N	NYJHTTLXERQUIV	Cc1nc(-c2ccc(C(=O)O)cc2)cs1	Cc1nc(-c2ccc(C(=O)O)cc2)cs1	294620-60-3	294620-60-3;4-(2-methyl-1,3-thiazol-4-yl)benzoic acid;4-(2-Methylthiazol-4-yl)benzoic acid;4-(2-Methyl-thiazol-4-yl)-benzoic acid;Benzoic acid, 4-(2-methyl-4-thiazolyl)-;MFCD02225088;4-(2-methyl-4-thiazolyl)benzoic acid;4-(2-Methylthiazol-4-yl)benzoicacid;Oprea1_314628;Oprea1_478176;SCHEMBL599260;CHEMBL1623780;DTXSID20349600;CHEBI:103850;NYJHTTLXERQUIV-UHFFFAOYSA-N;HMS1701A13;STK111258;AKOS000294784;PS-5811;4-(2-methylthiazol-4-yl)-benzoic acid;AM803648;SY162726;CS-0037900;FT-0678780;EN300-195175;A876455;J-513323;Q27181024;Z57475114;4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid, AldrichCPR	219.0354	2.32728	positive	enammol	pluskal_enammol_5003_F9_id
UEKXNTDSZUISKK-UHFFFAOYSA-N	UEKXNTDSZUISKK	Cc1cc2c(nc1)n(CC(=O)O)nc2C1CC1	Cc1cc2c(nc1)n(CC(=O)O)nc2C1CC1	937605-70-4	937605-70-4;(3-cyclopropyl-5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-(3-Cyclopropyl-5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid;MFCD08696717;2-(3-cyclopropyl-5-methylpyrazolo[3,4-b]pyridin-1-yl)acetic acid;2-{3-cyclopropyl-5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid;STK347045;AKOS000314285;CS-0264369;EN300-92665;2-(3-Cyclopropyl-5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)aceticacid	231.100777	1.16388	both	enammol	pluskal_enammol_5003_F9_id
BMCJSNCJNFZGMR-UHFFFAOYSA-N	BMCJSNCJNFZGMR	CN1Cc2c(ccc(C(=O)O)c2)NC1=O	CN1Cc2c(ccc(C(=O)O)c2)NC1=O	118621-07-1	118621-07-1;3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid;3-methyl-2-oxo-1,4-dihydroquinazoline-6-carboxylic Acid;SCHEMBL5328631;DTXSID601178836;6-Quinazolinecarboxylic acid, 1,2,3,4-tetrahydro-3-methyl-2-oxo-;EN300-207063;3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-carboxylicacid;1,2,3,4-Tetrahydro-3-methyl-2-oxo-6-quinazolinecarboxylic acid	206.069142	0.8720700000000001	missing	enammol	pluskal_enammol_5003_F9_id
QOQIVKRHJNMVAZ-UHFFFAOYSA-N	QOQIVKRHJNMVAZ	CCn1cc(Cl)cc1C(=O)O	CCn1cc(Cl)cc1C(=O)O	4-chloro-1-ethyl-1H-pyrrole-2-carboxylic acid	4-chloro-1-ethyl-1H-pyrrole-2-carboxylic acid;1258650-12-2;4-chloro-1-ethylpyrrole-2-carboxylic acid;DTXSID201242049;AKOS026727293;CS-0249498;4-chloro-1-ethyl-1H-pyrrole-2-carboxylicacid;EN300-43705;1H-Pyrrole-2-carboxylic acid, 4-chloro-1-ethyl-;Z444839506	173.024356	1.80489	negative	enammol	pluskal_enammol_5003_F9_id
DIDUZIXEBMNUSD-UHFFFAOYSA-N	DIDUZIXEBMNUSD	COc1ccc(-c2c(C(=O)O)cc(C)o2)cc1	COc1ccc(-c2c(C(=O)O)cc(C)o2)cc1	2-(4-methoxyphenyl)-5-methylfuran-3-carboxylic acid	2-(4-methoxyphenyl)-5-methylfuran-3-carboxylic acid;1482059-90-4;AKOS022624249;EN300-160348;2-(4-methoxyphenyl)-5-methylfuran-3-carboxylicacid;Z1744659343	232.073559	2.00997	missing	enammol	pluskal_enammol_5003_F10_id
QVHGGOLWYJQQLF-UHFFFAOYSA-N	QVHGGOLWYJQQLF	CC(C)CN1CCCC(C(=O)O)C1	CC(C)CN1CCCC(C(=O)O)C1	1-isobutylpiperidine-3-carboxylic acid	1-isobutylpiperidine-3-carboxylic acid;1-(2-methylpropyl)piperidine-3-carboxylic acid;926226-11-1;SCHEMBL21047360;BMB22611;AKOS000125609;AKOS022419686;CS-0248121;1-(2-methylpropyl)piperidine-3-carboxylicacid;EN300-39180;AB01002576-01;Z197288182	185.141579	1.439	positive	enammol	pluskal_enammol_5003_F10_id
IGBQBRPEHILFLU-UHFFFAOYSA-N	IGBQBRPEHILFLU	CN1CCCCC1CC(=O)O	CN1CCCCC1CC(=O)O	107388-72-7	107388-72-7;2-(1-methylpiperidin-2-yl)acetic acid;(1-methylpiperidin-2-yl)acetic acid;(1-Methyl-piperidin-2-yl)-acetic acid;(1-Methyl-2-piperidinyl)acetic acid;2-(1-methyl-2-piperidyl)acetic acid;SCHEMBL13333879;DTXSID80390234;IGBQBRPEHILFLU-UHFFFAOYSA-N;HMS1698E02;MFCD05860069;STK502202;2-(1-methylpiperidin-2-yl)aceticacid;AKOS000506094;AKOS016341160;SB42100;NCGC00340365-01;AS-32913;2-Pyridineacetic acid, hexahydro-1-methyl-;BB 0220564;FT-0712377;EN300-176975;AB01333086-02	157.110279	0.9453999999999998	positive	enammol	pluskal_enammol_5003_F10_id
ADAHADRJWVCICR-UHFFFAOYSA-N	ADAHADRJWVCICR	O=C(O)c1ccc2cnccc2c1	O=C(O)c1ccc2cnccc2c1	Isoquinoline-6-carboxylic acid	Isoquinoline-6-carboxylic acid;106778-43-2;6-Isoquinolinecarboxylic acid;MFCD09910323;METHOTREXATEDISODIUMSALT;SCHEMBL113378;YSZC2658;DTXSID30622653;ADAHADRJWVCICR-UHFFFAOYSA-N;AKOS006283273;AC-7212;CS-W003692;PB31447;PS-5258;SB20342;AM802886;SY005145;isoquinoline-6-carboxylic acid, AldrichCPR;FT-0706674;EN300-97898;A801504;W-204613;F2191-0009;Z1198261891;5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE-2-CARBOXYLATE	173.047678	1.44987	positive	enammol	pluskal_enammol_5003_F10_id
JGHIRRNBELFNCN-UHFFFAOYSA-N	JGHIRRNBELFNCN	CCn1c(=O)[nH]c2c1ccc(C(=O)O)c2	CCn1c(=O)[nH]c2c1ccc(C(=O)O)c2	99072-14-7	99072-14-7;1-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid;1-ethyl-2-oxo-3H-benzimidazole-5-carboxylic acid;SCHEMBL6840351;DTXSID201186089;AKOS000210428;CS-0234609;EN300-144369;Z327223606;1-Ethyl-2,3-dihydro-2-oxo-1H-benzimidazole-5-carboxylic acid;1-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylicacid	206.069142	1.46446	both	enammol	pluskal_enammol_5003_F10_id
WXENPEKCGWEERP-UHFFFAOYSA-N	WXENPEKCGWEERP	Cc1csc(-c2cc(C(=O)O)ccc2)n1	Cc1csc(-c2cc(C(=O)O)ccc2)n1	3-(4-methyl-1,3-thiazol-2-yl)benzoic acid	3-(4-methyl-1,3-thiazol-2-yl)benzoic acid;35195-86-9;Benzoic acid, 3-(4-methyl-2-thiazolyl)-;3-(4-methylthiazol-2-yl)benzoic acid;3-(4-Methyl-2-thiazolyl)benzoic acid;3-(4-Methyl-2-thiazolyl)-benzoesaeure [German];3-(4-Methyl-2-thiazolyl)-benzoesaeure;SCHEMBL3741835;DTXSID60188696;MFCD01762672;3-(4-methylthiazol-2-yl)benzoicacid;AKOS008146656;NS-02613;EN300-82868;Z803330146	219.0354	2.32728	positive	enammol	pluskal_enammol_5003_F10_id
LTIXOYIZMIXNIK-UHFFFAOYSA-N	LTIXOYIZMIXNIK	O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1	O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1	4-(pyrrolidin-1-ylsulfonyl)benzoic acid	4-(pyrrolidin-1-ylsulfonyl)benzoic acid;19580-33-7;4-(Pyrrolidine-1-sulfonyl)-benzoic acid;4-pyrrolidin-1-ylsulfonylbenzoic acid;4-(pyrrolidine-1-sulfonyl)benzoic acid;MFCD00551820;4-(1-pyrrolidinylsulfonyl)benzoic acid;Cambridge id 5156993;Oprea1_002049;Oprea1_194744;CBDivE_003620;MLS001212215;IFLab1_001316;SCHEMBL3350798;CHEMBL1456250;DTXSID70354103;LTIXOYIZMIXNIK-UHFFFAOYSA-N;HMS1415L18;HMS2849J19;BBL008254;STK803096;AKOS000112060;IDI1_009183;SMR000518010;VS-01868;BB 0237917;CS-0073689;EU-0072578;EN300-00309;AB00074677-01;AE-848/34430029;SR-01000443090;SR-01000443090-1;Z53035591;F0365-0027	255.056529	1.00658	both	enammol	pluskal_enammol_5003_F10_id
BKPSJOSKWKTWAG-UHFFFAOYSA-N	BKPSJOSKWKTWAG	O=C(O)c1cc2c(cc(Cl)cc2)[nH]1	O=C(O)c1cc2c(cc(Cl)cc2)[nH]1	6-Chloroindole-2-carboxylic acid	6-Chloroindole-2-carboxylic acid;16732-75-5;6-Chloro-1H-indole-2-carboxylic acid;6-Chloroindole-2-carboxylicacid;1H-Indole-2-carboxylic acid, 6-chloro-;CHEMBL23134;MFCD01863157;EINECS 240-799-5;Oprea1_764381;SCHEMBL671001;6-chloro-2-indolecarboxylic acid;DTXSID20168277;BKPSJOSKWKTWAG-UHFFFAOYSA-N;6-chloro indole-2-carboxylic acid;AMY31601;BCP27306;BBL020774;BDBM50235743;STK893464;AKOS000577202;AC-22702;AS-14992;SY012478;A3708;BB 0248955;CS-0081874;FT-0601331;FT-0652327;EN300-15085;AE-861/30098019;ETHYL6-BROMO-2-METHYLQUINOLINE-4-CARBOXYLATE;W-107911;Z119990438	195.008706	2.03637	negative	enammol	pluskal_enammol_5003_F10_id
UZMCSTKSVWZMJA-UHFFFAOYSA-N	UZMCSTKSVWZMJA	O=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1	O=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1	7326-79-6	7326-79-6;3-(pyrrolidin-1-ylsulfonyl)benzoic acid;3-(Pyrrolidine-1-sulfonyl)-benzoic acid;3-(1-Pyrrolidinylsulfonyl)benzenecarboxylic acid;3-(pyrrolidine-1-sulfonyl)benzoic acid;3-pyrrolidin-1-ylsulfonylbenzoic acid;3-(Pyrrolidin-1-ylsulfonyl)benzoicacid;SMR000103278;ChemDiv2_000686;Cambridge id 5348167;Oprea1_291853;MLS000106309;SCHEMBL1001486;CHEMBL1550354;DTXSID60354273;UZMCSTKSVWZMJA-UHFFFAOYSA-N;HMS1370P04;HMS2432C07;BBL013157;MFCD00814149;STK981569;AKOS000114635;KA-0724;BB 0237870;CS-0210305;FT-0742661;EN300-00275;AB00081992-01;A866115;J-510968;Z53035581	255.056529	1.00658	both	enammol	pluskal_enammol_5003_F11_id
XMOYHYGPKOVFJI-UHFFFAOYSA-N	XMOYHYGPKOVFJI	COc1c(OC)cc2cc(C(=O)O)ccc2c1	COc1c(OC)cc2cc(C(=O)O)ccc2c1	6,7-Dimethoxy-2-naphthoic acid	6,7-Dimethoxy-2-naphthoic acid;37707-78-1;6,7-dimethoxynaphthalene-2-carboxylic acid;NSC137208;ST6JFH1YV0;MLS002920391;2-Naphthalenecarboxylic acid, 6,7-dimethoxy-;NSC-137208;6,7-dimethoxy-naphthalene-2-carboxylic acid;NSC 137208;UNII-ST6JFH1YV0;6,7-Dimethoxy-2-naphthoicacid;SCHEMBL4946900;CHEMBL1968138;DTXSID60191145;XMOYHYGPKOVFJI-UHFFFAOYSA-N;AKOS022658097;2,3-DIMETHOXY-6-NAPHTHOIC ACID;NCI60_000843;SMR001797983;CS-0244826;FT-0724129;EN300-295210;6,7-DIMETHOXY-2-NAPHTHALENECARBOXYLIC ACID;A904162;Z2574917640	232.073559	1.14725	missing	enammol	pluskal_enammol_5003_F11_id
QUFUUBBLCOBJPH-UHFFFAOYSA-N	QUFUUBBLCOBJPH	O=C(O)c1ccc2ccncc2c1	O=C(O)c1ccc2ccncc2c1	Isoquinoline-7-carboxylic acid	Isoquinoline-7-carboxylic acid;221050-96-0;isoquinoline-7-carboxylicacid;CHEMBL3950623;MFCD10699235;SCHEMBL1403704;DTXSID90594145;QUFUUBBLCOBJPH-UHFFFAOYSA-N;AMY13885;BDBM50195797;AKOS006283023;MB08772;PS-5259;SY065623;CS-0039143;FT-0711062;EN300-120935;H10545;A854579;W-206732;F2191-0016;Z1198279302	173.047678	1.4498699999999998	both	enammol	pluskal_enammol_5003_F11_id
QLDVKXHHCZEGAU-UHFFFAOYSA-N	QLDVKXHHCZEGAU	Cn1nnc(C(=O)O)c1C(F)(F)F	Cn1nnc(C(=O)O)c1C(F)(F)F	1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid	1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;1266841-66-0;1-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid;QLDVKXHHCZEGAU-UHFFFAOYSA-N;AKOS022445587;AT23360;EN300-90999;Z1251355386;1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylicacid	195.025561	0.4226800000000001	negative	enammol	pluskal_enammol_5003_F11_id
DGBAPZLVXNOENB-UHFFFAOYSA-N	DGBAPZLVXNOENB	CC(C)(C)N1CCC1C(=O)O	CC(C)(C)N1CCC1C(=O)O	18085-38-6	18085-38-6;1-tert-butyl-2-azetidinecarboxylic acid;1-tert-butylazetidine-2-carboxylic acid;1-(tert-Butyl)azetidine-2-carboxylic acid;1-tert-Butyl-azetidine-2-carboxylic acid;NSC167182;2-Azetidinecarboxylic acid, 1-(1,1-dimethylethyl)-;SCHEMBL12312731;DTXSID60304753;MFCD03283307;1-t-butylazetidine-2-carboxylic acid;AKOS000663642;AKOS024051115;MB02689;NSC 167182;NSC-167182;1-(tert-Butyl)azetidine-2-carboxylicacid;DS-12989;CS-0206065;1-TERT-BUTYL-2-AZETIDINECARBOXYLICACID;EN300-246857;A910761;Z1201622156	157.110279	0.9438	positive	enammol	pluskal_enammol_5003_F11_id
DTDIIZMYQOKQSO-UHFFFAOYSA-N	DTDIIZMYQOKQSO	CC1(C(=O)O)CC(=O)N=C2C=CC=CN21	CC1(C(=O)O)CC(=O)N=C2C=CC=CN21	359418-42-1	359418-42-1;4-Methyl-2-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-4-carboxylic acid;4-methyl-2-oxo-2H,3H,4H-pyrido[1,2-a]pyrimidine-4-carboxylic acid;4-Methyl-2-oxo-3,4-dihydro-2H-pyrido[1,2-a]-pyrimidine-4-carboxylic acid;4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxylic acid;MFCD01130292;NSC707082;CBMicro_033160;Cambridge id 5785238;DTXSID70327958;HMS3536O01;CCG-34172;STL168847;AKOS000273661;AKOS016040529;NSC-707082;LS-06435;BIM-0033206.P001;CS-0250578;EU-0063337;EN300-51430;4-AMINO-6-FLUOROCHROMAN-4-CARBOXYLICACID;AB00096684-01;AG-205/37086059;SR-01000518658;SR-01000518658-1;F0918-7078;Z667719796;4-methyl-2-oxo-3,4-di-hydropyrido[1,2-a]pyrimidine-4-carboxylic acid	206.069142	0.544	both	enammol	pluskal_enammol_5003_F11_id
OUVVHURAIHESSK-UHFFFAOYSA-N	OUVVHURAIHESSK	O=C(O)c1csc(Cc2ccccc2)n1	O=C(O)c1csc(Cc2ccccc2)n1	2-benzyl-1,3-thiazole-4-carboxylic acid	2-benzyl-1,3-thiazole-4-carboxylic acid;36916-44-6;2-Benzylthiazole-4-carboxylic acid;2-Benzyl-thiazole-4-carboxylic acid;2-Benzyl-4-carboxythiazole;CHEMBL1722922;MFCD02102513;Bionet2_000653;Oprea1_665595;MLS000716807;SCHEMBL1977126;DTXSID00363440;2-Benzylthiazole-4-carboxylicacid;OUVVHURAIHESSK-UHFFFAOYSA-N;HMS1365N15;HMS2662H13;2-Benzyl-4-thiazolecarboxylic acid;BDBM50421221;STK509602;AKOS000303355;SMR000278324;EN300-38897;1R-1531;J-508130;2-benzyl-1,3-thiazole-4-carboxylic acid, AldrichCPR;Z381402852	219.0354	2.26797	positive	enammol	pluskal_enammol_5003_F11_id
KDYGLVQGRMDQBI-UHFFFAOYSA-N	KDYGLVQGRMDQBI	O=C(O)Cc1cc(C(F)F)ccc1	O=C(O)Cc1cc(C(F)F)ccc1	2-(3-(Difluoromethyl)phenyl)acetic acid	2-(3-(Difluoromethyl)phenyl)acetic acid;1000547-15-8;2-[3-(difluoromethyl)phenyl]acetic acid;KDYGLVQGRMDQBI-UHFFFAOYSA-N;[3-(Difluoromethyl)phenyl]acetic acid;AKOS006314700;AT30810;2-(3-(Difluoromethyl)phenyl)aceticacid;Benzeneacetic acid, 3-(difluoromethyl)-;CS-0120131;EN300-116176;Z1198264657	186.049236	2.1418800000000005	missing	enammol	pluskal_enammol_5003_F11_id
DNXCHZFSKZIXAH-UHFFFAOYSA-N	DNXCHZFSKZIXAH	Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O	Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O	2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid	2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid;1005679-11-7;2-(4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;MFCD03419688;SCHEMBL1775809;DNXCHZFSKZIXAH-UHFFFAOYSA-N;BBL038525;STK312197;AKOS000308175;CS-0262727;EN300-83593;F2169-0798;2-(4-chloro-5-methyl-3-trifluoromethylpyrazol-1-yl)propanoic acid;2-(4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoicacid;2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-propionic acid, AldrichCPR	256.02264	2.3999	negative	enammol	pluskal_enammol_5003_F12_id
ZIPLFLRGHZAXSJ-UHFFFAOYSA-N	ZIPLFLRGHZAXSJ	O=C(O)c1c2ccncc2ccc1	O=C(O)c1c2ccncc2ccc1	Isoquinoline-5-carboxylic acid	Isoquinoline-5-carboxylic acid;27810-64-6;5-Isoquinolinecarboxylic acid;MFCD03788744;DS-1442;SCHEMBL117921;DTXSID60950491;ZIPLFLRGHZAXSJ-UHFFFAOYSA-N;BCP23468;NSC92776;BBL101640;NSC-92776;STL555436;Isoquinoline-5-carboxylic acid, 95%;AKOS000320287;AB16077;AC-2633;FS-3413;5-Isoquinolinecarboxylic acid, AldrichCPR;SY002346;CS-0006098;FT-0602179;EN300-77907;A24758;F2124-1121;Z1192357300	173.047678	1.4498699999999998	both	enammol	pluskal_enammol_5003_F12_id
UXGWMRNLTMHSST-UHFFFAOYSA-N	UXGWMRNLTMHSST	Cn1c(CCC(=O)O)nc2ccccc2c1=O	Cn1c(CCC(=O)O)nc2ccccc2c1=O	3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid	3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid;869716-05-2;CHEMBL4204982;3-(3-methyl-4-oxo-3,4-dihydro-2-quinazolinyl)propanoic acid;3-(3-methyl-4-oxoquinazolin-2-yl)propanoic acid;HMS1772P20;BDBM50455887;AKOS009028904;CS-0234696;EN300-14586;Z104343014;3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoicacid;EYA	232.084792	1.36746	both	enammol	pluskal_enammol_5003_F12_id
VSMUFSQKMIXFMR-UHFFFAOYSA-N	VSMUFSQKMIXFMR	O=C(O)Cc1noc2c1cc(F)cc2	O=C(O)Cc1noc2c1cc(F)cc2	59899-90-0	59899-90-0;2-(5-fluoro-1,2-benzoxazol-3-yl)acetic acid;2-(5-fluorobenzo[d]isoxazol-3-yl)acetic acid;SCHEMBL9512394;DTXSID201275153;AKOS022644925;5-Fluoro-1,2-benzisoxazole-3-acetic acid;2-(5-fluoro-1,2-benzoxazol-3-yl)aceticacid;EN300-102511;F1967-2396;Z1262525596	195.033171	1.1108699999999998	negative	enammol	pluskal_enammol_5003_F12_id
AVZSMACEWPTTTE-UHFFFAOYSA-N	AVZSMACEWPTTTE	CC1CCN(CC(=O)O)CC1	CC1CCN(CC(=O)O)CC1	(4-methylpiperidin-1-yl)acetic acid	(4-methylpiperidin-1-yl)acetic acid;511237-54-0;2-(4-methylpiperidin-1-yl)acetic acid;4-methyl-1-piperidineacetic acid;(4-Methyl-piperidin-1-yl)-acetic acid;BAS 05993001;ISOGRISAL7C;SCHEMBL835266;DTXSID20390016;HMS1681C20;(4-Methyl-1-piperidinyl)acetic acid;BBL022222;MFCD03725036;STK501192;2-(4-methylpiperidin-1-yl)aceticacid;AKOS000276396;SB41706;VS-07175;BB 0240730;CS-0308100;FT-0768219;A50525;EN300-107547;(4-methyl-piperidin-1-yl)-acetic acid, AldrichCPR;F1791-0611;Z197278060	157.110279	0.8028999999999997	positive	enammol	pluskal_enammol_5003_F12_id
DFWIVVWIHWGKKI-UHFFFAOYSA-N	DFWIVVWIHWGKKI	CN(C)c1nc2c(ccc(C(=O)O)c2)o1	CN(C)c1nc2c(ccc(C(=O)O)c2)o1	2-(dimethylamino)-1,3-benzoxazole-5-carboxylic acid	2-(dimethylamino)-1,3-benzoxazole-5-carboxylic acid;1394680-83-1;AKOS023208157;EN300-111417;2-(dimethylamino)-1,3-benzoxazole-5-carboxylicacid;Z1436017077	206.069142	0.7282600000000001	positive	enammol	pluskal_enammol_5003_F12_id
HJUSLPCNLXKZRT-UHFFFAOYSA-N	HJUSLPCNLXKZRT	O=C(O)c1cnc(Cc2ccccc2)s1	O=C(O)c1cnc(Cc2ccccc2)s1	2-benzyl-1,3-thiazole-5-carboxylic acid	2-benzyl-1,3-thiazole-5-carboxylic acid;933687-22-0;2-BENZYL-THIAZOLE-5-CARBOXYLIC ACID;SCHEMBL11782006;MFCD10008832;AKOS009333025;2-benzyl-1,3-thiazole-5-carboxylicacid;CS-0230625;EN300-104873;Z385373326	219.0354	2.26797	both	enammol	pluskal_enammol_5003_F12_id
MUQVSIADQYTHLW-UHFFFAOYSA-N	MUQVSIADQYTHLW	CC(C(=O)O)c1c(F)cc(F)cc1	CC(C(=O)O)c1c(F)cc(F)cc1	2-(2,4-difluorophenyl)propanoic acid	2-(2,4-difluorophenyl)propanoic acid;1250572-63-4;2-(2,4-Difluorophenyl)propionic Acid;SCHEMBL19182931;2-(2,4-difluorophenyl)propanoicacid;AKOS010488830;EN300-90399;Benzeneacetic acid, 2,4-difluoro-alpha-methyl-;Z792377188	186.049236	2.09819	missing	enammol	pluskal_enammol_5003_F12_id
SMPJBTIFNUUWGQ-UHFFFAOYSA-N	SMPJBTIFNUUWGQ	O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1	O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1	1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;98534-81-7;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-phenyl-5-trifluoromethyl-1h-pyrazole-4-carboxylic acid;MFCD00173854;CHEMBL1540706;1-PHENYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLICACID;Maybridge1_003788;MLS000736334;SCHEMBL595690;HMS552E04;DTXSID80350959;SMPJBTIFNUUWGQ-UHFFFAOYSA-N;5-(trifluoromethyl)-1-phenyl-1h-pyrazole-4-carboxylic acid;HMS2644H07;BDBM50601790;AKOS000200493;CCG-243183;GK 01493;SMR000338284;SY008408;CS-0059246;FT-0608249;EN300-24745;D73183;A845872;1-Phenyl-5-trifluoromethylpyrazole-4-carboxylic acid;11R-1154;Z199535914;1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, 97%;0IM	256.045962	2.28987	negative	enammol	pluskal_enammol_5003_F13_id
SXJZOGPXQRFWSC-UHFFFAOYSA-N	SXJZOGPXQRFWSC	O=C(O)CN1CC(=O)Nc2ccccc21	O=C(O)CN1CC(=O)Nc2ccccc21	80310-02-7	80310-02-7;2-(3-Oxo-3,4-dihydroquinoxalin-1(2H)-yl)acetic acid;2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetic acid;2-(3-oxo-2,4-dihydroquinoxalin-1-yl)acetic acid;(3-Oxo-3,4-dihydro-2H-quinoxalin-1-yl)-acetic acid;1-carboxymethyl-1,2,3,4-tetrahydroquinoxaline-3-one;Oprea1_713442;SCHEMBL4705905;DTXSID90389230;SXJZOGPXQRFWSC-UHFFFAOYSA-N;HMS1695G02;AKOS000630315;AT16908;FT-0731111;EN300-74235;SR-01000326689;1,2,3,4-tetrahydro-3-oxoquinoxaline-1-acetic acid;SR-01000326689-1;(3-Oxo-3,4-dihydroquinoxalin-1(2H)-yl)acetic acid;1,2,3,4-tetrahydro-3-oxo-quinoxaline-1-acetic acid;2-(3-Oxo-3,4-dihydroquinoxalin-1(2H)-yl)aceticacid;F0486-1549;Z228042642;(3-OXO-3,4-DIHYDRO-2H-QUINOXALIN-1-YL)-ACETICACID	206.069142	-0.2315199999999997	missing	enammol	pluskal_enammol_5003_F13_id
XAAKCCMYRKZRAK-UHFFFAOYSA-N	XAAKCCMYRKZRAK	O=C(O)c1nccc2ccccc12	O=C(O)c1nccc2ccccc12	Isoquinoline-1-carboxylic acid	Isoquinoline-1-carboxylic acid;486-73-7;1-Isoquinolinecarboxylic acid;isoquinolinecarboxylic acid;Isoquinoline-1-carboxylicacid;1-Carboxyisoquinoline;MFCD00006901;Isoquinioline-1-carboxylic acid;NSC-218351;Isoquinaldic acid;isoquinolinic acid;EINECS 207-639-6;AI3-61946;B8AHM99SW2;isoquinoline-1carboxylic acid;SCHEMBL287165;1-isoquinoline carboxylic acid;1-isoquinoline-carboxylic acid;CHEMBL1650606;XAAKCCMYRKZRAK-UHFFFAOYSA-;DTXSID60197566;STR06344;NSC218351;STK503654;Isoquinoline-1-carboxylic acid, 99%;AKOS005171622;CS-W002015;FS-1571;NSC 218351;SB37327;AC-10287;SY018979;A7348;AM20070108;BB 0253757;FT-0607986;I0671;EN300-55949;AP-065/40744548;W-106045;F2191-0251;Z844451606;Isoquinoline-1-carboxylic acid, technical, >=97.0% (T);InChI=1/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)	173.047678	1.4498699999999998	positive	enammol	pluskal_enammol_5003_F13_id
BZFPRXKQMXOTCW-UHFFFAOYSA-N	BZFPRXKQMXOTCW	O=C(O)Cc1ccc(C(F)F)cc1	O=C(O)Cc1ccc(C(F)F)cc1	2-[4-(difluoromethyl)phenyl]acetic acid	2-[4-(difluoromethyl)phenyl]acetic acid;1000524-74-2;2-(4-(DIFLUOROMETHYL)PHENYL)ACETIC ACID;SCHEMBL19551784;BZFPRXKQMXOTCW-UHFFFAOYSA-N;AKOS006314699;AT30812;2-[4-(difluoromethyl)phenyl]aceticacid;BS-45777;EN300-116065;Z1198264636	186.049236	2.1418800000000005	missing	enammol	pluskal_enammol_5003_F13_id
UXOJMCVODLJGCP-UHFFFAOYSA-N	UXOJMCVODLJGCP	O=C(O)c1c2CCCn2c(=O)cc1O	O=C(O)c1c2CCCn2c(=O)cc1O	7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylic acid	7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylic acid;116993-46-5;7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylic acid;AKOS006230679;CS-0372926;EN300-128304;Z1198169111;7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylicacid;7-Hydroxy-5-oxo-1,2,3-trihydroindolizine-8-carboxylic acid	195.053158	0.5263599999999997	both	enammol	pluskal_enammol_5003_F13_id
VLQZTHQZSBGXIJ-UHFFFAOYSA-N	VLQZTHQZSBGXIJ	Cc1nc2ccccc2c(=O)n1C(C)C(=O)O	Cc1nc2ccccc2c(=O)n1C(C)C(=O)O	2-(2-methyl-4-oxoquinazolin-3(4H)-yl)propanoic acid	2-(2-methyl-4-oxoquinazolin-3(4H)-yl)propanoic acid;860084-48-6;2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid;2-(2-methyl-4-oxoquinazolin-3-yl)propanoic acid;AKOS002796927;AKOS016117359;CS-0246212;EN300-31952;2-(2-methyl-4-oxoquinazolin-3(4H)-yl)propanoicacid;Z327330246	232.084792	1.7672799999999995	both	enammol	pluskal_enammol_5003_F13_id
HVKBEODEJZOBGK-UHFFFAOYSA-N	HVKBEODEJZOBGK	O=C(O)c1c(Cc2ccccc2)scn1	O=C(O)c1c(Cc2ccccc2)scn1	5-benzyl-1,3-thiazole-4-carboxylic acid	5-benzyl-1,3-thiazole-4-carboxylic acid;864437-46-7;STL476657;AKOS026744956;5-benzyl-1,3-thiazole-4-carboxylicacid;EN300-186598;Z1509018568	219.0354	2.26797	positive	enammol	pluskal_enammol_5003_F13_id
NRMYFMNUISAWFR-UHFFFAOYSA-N	NRMYFMNUISAWFR	CN(C)C1(C(=O)O)CCCC1	CN(C)C1(C(=O)O)CCCC1	1-(dimethylamino)cyclopentane-1-carboxylic acid	1-(dimethylamino)cyclopentane-1-carboxylic acid;933690-12-1;1-Dimethylamino-cyclopentanecarboxylic acid;SCHEMBL2090673;NRMYFMNUISAWFR-UHFFFAOYSA-N;AKOS009987804;1-Dimethylaminocyclopentanecarboxylic acid;1-Dimethylamino-cyclopentanecarboxylic  acid;BB 0248862;CS-0222603;1-(dimethylamino)cyclopentane-1-carboxylicacid;EN300-111891;A1-09598;Z448002930	157.110279	0.9453999999999994	positive	enammol	pluskal_enammol_5003_F13_id
MPLCCXVYNVJNTL-UHFFFAOYSA-N	MPLCCXVYNVJNTL	NC1(C(=O)O)CCc2c1cccc2F	NC1(C(=O)O)CCc2c1cccc2F	1-amino-4-fluoro-2,3-dihydro-1H-indene-1-carboxylic acid	1-amino-4-fluoro-2,3-dihydro-1H-indene-1-carboxylic acid;1270435-39-6;1-amino-4-fluoro-2,3-dihydroindene-1-carboxylic acid;1-amino-4-fluoroindane-1-carboxylic acid;MFCD18678278;AKOS006370406;BS-9751;CS-0308509;EN300-122942;Z1198664558;1-amino-4-fluoro-2,3-dihydro-1H-indene-1-carboxylicacid	195.069557	0.9010799999999995	missing	enammol	pluskal_enammol_5003_F14_id
YTLACJLUJODPDX-UHFFFAOYSA-N	YTLACJLUJODPDX	CC(C(=O)O)C1CCC(C)(O)CC1	CC(C(=O)O)C1CCC(C)(O)CC1	2-(4-hydroxy-4-methylcyclohexyl)propanoic acid	2-(4-hydroxy-4-methylcyclohexyl)propanoic acid;1784308-51-5;AKOS024162788;2-(4-hydroxy-4-methylcyclohexyl)propanoicacid;EN300-185983	186.125594	1.6483	missing	enammol	pluskal_enammol_5003_F14_id
PHXPHNJWLWDHLM-UHFFFAOYSA-N	PHXPHNJWLWDHLM	COc1c(-n2ccc(C(=O)O)n2)cc(C)cc1	COc1c(-n2ccc(C(=O)O)n2)cc(C)cc1	1-(2-methoxy-5-methylphenyl)-1H-pyrazole-3-carboxylic acid	1-(2-methoxy-5-methylphenyl)-1H-pyrazole-3-carboxylic acid;1152535-19-7;1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxylic acid;CWB53519;AKOS008118998;CS-0251841;EN300-56349;Z362757414;1-(2-methoxy-5-methylphenyl)-1H-pyrazole-3-carboxylicacid	232.084792	1.1256799999999998	positive	enammol	pluskal_enammol_5003_F14_id
LYRQHZCLXXBANV-UHFFFAOYSA-N	LYRQHZCLXXBANV	NCC1CCCC(C(=O)O)C1	NCC1CCCC(C(=O)O)C1	3-(Aminomethyl)cyclohexanecarboxylic acid	3-(Aminomethyl)cyclohexanecarboxylic acid;2611-78-1;3-(aminomethyl)cyclohexane-1-carboxylic acid;SCHEMBL3282964;DTXSID801269221;m-aminomethylcyclo-hexylcarboxylic acid;AT34819;3-(Aminomethyl)cyclohexanecarboxylicacid;CS-0373024;EN300-209232;3-(AMINOMETHYL)CYCLOHEXANE-1-CARBOXYLIC ACID HYDROCHLORIDE;1206679-04-0	157.110279	0.8361000000000001	missing	enammol	pluskal_enammol_5003_F14_id
JEXSEAJTSGDEFV-UHFFFAOYSA-N	JEXSEAJTSGDEFV	Cc1cc(C(=O)O)c(C)n1-c1nocc1	Cc1cc(C(=O)O)c(C)n1-c1nocc1	2,5-dimethyl-1-(1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylic acid	2,5-dimethyl-1-(1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylic acid;1340090-08-5;2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrole-3-carboxylic acid;AKOS012198709;EN300-300925;2,5-dimethyl-1-(1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylicacid	206.069142	1.4262	missing	enammol	pluskal_enammol_5003_F14_id
WSMXFJGWNKBPHC-UHFFFAOYSA-N	WSMXFJGWNKBPHC	NC(C(=O)O)c1ccccc1C(F)(F)F	NC(C(=O)O)c1ccccc1C(F)(F)F	240490-00-0	"240490-00-0;2-amino-2-(2-(trifluoromethyl)phenyl)acetic acid;2-amino-2-[2-(trifluoromethyl)phenyl]acetic Acid;2-(Trifluoromethyl)-DL-phenylglycine;amino-(2-trifluoromethyl-phenyl)-acetic acid;MFCD02662403;CHEMBL382621;(+/-)-2-Amino-2-[2-(trifluoromethyl)phenyl]acetic acid;amino[2-(trifluoromethyl)phenyl]acetic acid;(2R)-2-amino-2-[2-(trifluoromethyl)phenyl]acetic acid;H-DL-Phg(2-CF3)-OH;SCHEMBL2627949;DTXSID00380596;WSMXFJGWNKBPHC-UHFFFAOYSA-N;BDBM50179716;CK1028;AKOS000192946;AKOS016051259;6L-370S;AB05388;AB11964;AB32941;CS-W021540;SY044830;FT-0723542;EN300-66733;2-Amino-2-(2-trifluoromethylphenyl)acetic acid;alpha-Amino-2-(trifluoromethyl)phenylacetic acid;2-(Trifluoromethyl)-DL-phenylglycine, >=98.0%;A878034;SR-01000307885;AMINO-(2-TRIFLUOROMETHYL-PHENYL)-ACETICACID;J-015334;SR-01000307885-1;(S)-AMINO-(2-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID;Z317024708;""2-(TRIFLUOROMETHYL)PHENYLGLYCINE;2-(TRIFLUOROMETHYL)-DL-PHENYLGLYCINE;( /-)-2-AMINO-2-[2-(TRIFLUOROMETHYL)PHENYL]ACETIC ACID;AMINO-(2-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID;2-Amino-2-[2-(trifluoromethyl)phenyl]acetic Acid"""	219.050713	1.68038	missing	enammol	pluskal_enammol_5003_F14_id
ORVJLHWQKFLCCR-UHFFFAOYSA-N	ORVJLHWQKFLCCR	Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1	Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1	3-methyl-2-(pyridine-4-amido)benzoic acid	3-methyl-2-(pyridine-4-amido)benzoic acid;68279-85-6;3-methyl-2-(pyridine-4-carbonylamino)benzoic acid;AKOS000132062;3-methyl-2-(pyridine-4-amido)benzoicacid;CS-0251512;EN300-54997;Z234894093	256.084792	1.79578	both	enammol	pluskal_enammol_5003_F14_id
DJXNJVFEFSWHLY-UHFFFAOYSA-N	DJXNJVFEFSWHLY	O=C(O)c1cc2ccccc2nc1	O=C(O)c1cc2ccccc2nc1	Quinoline-3-carboxylic acid	Quinoline-3-carboxylic acid;6480-68-8;3-Quinolinecarboxylic acid;3-Quinoline carboxylic acid;MFCD00006770;CHEMBL275098;NSC-403263;3-carboxyquinoline;Q3C;EINECS 229-337-3;3,3-Di-indolylmethane;3-quinolylcarboxylic acid;D98JB7TM7H;Oprea1_271938;SCHEMBL28048;DTXSID90215101;3-Quinolinecarboxylic acid, 98%;BCP26872;BBL100196;BDBM50518657;NSC403263;STL553707;AKOS000269791;CS-W007519;DS-0491;FS-2157;NSC 403263;SB67442;AC-12219;SY004162;AM20070150;EU-0033244;FT-0636161;Q0090;EN300-55633;SR-01000596889;J-650260;SR-01000596889-1;W-203408;3-Quinolinecarboxylic acid, purum, >=98.0% (HPLC);Q27464678;F0406-3603;Z838909446	173.047678	1.4498699999999998	both	enammol	pluskal_enammol_5003_F14_id
SRHNOGZIXICHOU-UHFFFAOYSA-N	SRHNOGZIXICHOU	NC(C(=O)O)c1cc(C(F)(F)F)ccc1	NC(C(=O)O)c1cc(C(F)(F)F)ccc1	242475-26-9	242475-26-9;2-Amino-2-(3-(trifluoromethyl)phenyl)acetic acid;3-(Trifluoromethyl)-DL-phenylglycine;2-amino-2-[3-(trifluoromethyl)phenyl]acetic Acid;amino-(3-trifluoromethyl-phenyl)-acetic acid;amino[3-(trifluoromethyl)phenyl]acetic acid;3-(trifluoromethyl)phenylglycine;2-(3-trifluoromethyl-phenyl)-DL-glycine;2-(3-trifluoromethylphenyl)-dl-glycine;MFCD02662404;alpha-Amino-3-(trifluoromethyl)benzeneacetic acid;Amino-(3-trifluoromethylphenyl)acetic acid;(R)-a-Amino-3-(trifluoromethyl)benzeneacetic acid;(S)-AMINO-(3-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID;SCHEMBL3617920;CHEMBL4086199;DTXSID60380597;SRHNOGZIXICHOU-UHFFFAOYSA-N;AMY18338;BCP12907;dl-3-(trifluoromethyl)phenylglycine;2-[3-(Trifluoromethyl)phenyl]glycine;AKOS000179173;AKOS016051344;AB05391;AB11966;AB32954;HY-W022823;PD197069;SY109611;BB 0260127;CS-0042055;FT-0644095;EN300-70429;2-Amino-2-(3-trifluoromethylphenyl)acetic acid;2-Amino-2-(3-(trifluoromethyl)phenyl)aceticacid;(S)-a-Amino-3-(trifluoromethyl)benzeneacetic acid;3-(Trifluoromethyl)-DL-phenylglycine, >=98.0%;10R-0025;J-507742;Z317024682	219.050713	1.6803800000000002	missing	enammol	pluskal_enammol_5003_F15_id
PKPHSTWFLKFNJV-UHFFFAOYSA-N	PKPHSTWFLKFNJV	CC(OC1CCCCCC1)C(=O)O	CC(OC1CCCCCC1)C(=O)O	2-(cycloheptyloxy)propanoic acid	2-(cycloheptyloxy)propanoic acid;1248229-46-0;2-cycloheptyloxypropanoic acid;2-(cycloheptyloxy)propanoicacid;AKOS010301683;CS-0231276;EN300-107726;Z756083816	186.125594	2.1989	missing	enammol	pluskal_enammol_5003_F15_id
RLCHXHGIHXSTID-UHFFFAOYSA-N	RLCHXHGIHXSTID	O=C(O)C1CCNc2c1ccc(F)c2	O=C(O)C1CCNc2c1ccc(F)c2	7-fluoro-1,2,3,4-tetrahydroquinoline-4-carboxylic acid	7-fluoro-1,2,3,4-tetrahydroquinoline-4-carboxylic acid;1499337-41-5;SCHEMBL19644114;AKOS023364644;EN300-269426;7-fluoro-1,2,3,4-tetrahydroquinoline-4-carboxylicacid;Z1813203688	195.069557	1.3741800000000002	positive	enammol	pluskal_enammol_5003_F15_id
NWJLMPQODVXEPU-UHFFFAOYSA-N	NWJLMPQODVXEPU	Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1	Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1	1171565-50-6	1171565-50-6;[2-(1-methyl-1H-pyrazol-3-yl)-1H-benzimidazol-1-yl]acetic acid;MFCD09834196;2-[2-(1-methylpyrazol-3-yl)benzimidazol-1-yl]acetic acid;2-[2-(1-methyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazol-1-yl]acetic acid;STK352702;AKOS005168480;EN300-231804;Z1827244350;2-(2-(1-Methyl-1H-pyrazol-3-yl)-1H-benzo[d]imidazol-1-yl)acetic acid;2-(2-(1-Methyl-1H-pyrazol-3-yl)-1H-benzo[d]imidazol-1-yl)aceticacid;2-[2-(1-METHYL-1H-PYRAZOL-3-YL)-1H-1,3-BENZIMIDAZOL-1-YL]ACETIC ACID	256.096026	0.7129599999999998	both	enammol	pluskal_enammol_5003_F15_id
DKRPTRYWEUCDHJ-UHFFFAOYSA-N	DKRPTRYWEUCDHJ	COc1cccc(C2(C(=O)O)CCC2)c1	COc1cccc(C2(C(=O)O)CCC2)c1	1-(3-Methoxyphenyl)cyclobutanecarboxylic acid	1-(3-Methoxyphenyl)cyclobutanecarboxylic acid;74205-43-9;1-(3-methoxyphenyl)cyclobutane-1-carboxylic acid;MFCD09414711;SCHEMBL521247;DTXSID60632644;DKRPTRYWEUCDHJ-UHFFFAOYSA-N;ZCA20543;AKOS010514793;AB50583;SY110280;TS-02950;CS-0434234;FT-0724120;EN300-252919;1-(3-methoxy-phenyl)-cyclobutanecarboxylic acid;A917511;Z801751984	206.094294	1.68438	missing	enammol	pluskal_enammol_5003_F15_id
GKOXLQBPFJJJGU-UHFFFAOYSA-N	GKOXLQBPFJJJGU	Cc1nn(CC(=O)O)cc1Cl	Cc1nn(CC(=O)O)cc1Cl	180741-31-5	180741-31-5;(4-chloro-3-methyl-1H-pyrazol-1-yl)acetic acid;(4-Chloro-3-methyl-pyrazol-1-yl)-acetic acid;2-(4-Chloro-3-methyl-1H-pyrazol-1-yl)acetic acid;2-(4-chloro-3-methylpyrazol-1-yl)acetic acid;MFCD03419597;1H-pyrazole-1-acetic acid, 4-chloro-3-methyl-;(4-chloro-3-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-methyl-pyrazol-1-yl)acetic Acid;SCHEMBL11494319;DTXSID50390862;BBL015982;STK301574;(R)-(-)-2-Anilinomethyl)pyrrolidine;AKOS000308203;RS-0376;CS-0217737;FT-0683607;EN300-83556;(4-chloro-3-methyl-pyrazol-1-yl)-acetic acid, AldrichCPR	174.019605	0.8748099999999999	both	enammol	pluskal_enammol_5003_F15_id
XQZYXBDTTWRQHY-UHFFFAOYSA-N	XQZYXBDTTWRQHY	COc1c(-c2ccnn2C)cc(C(=O)O)cc1	COc1c(-c2ccnn2C)cc(C(=O)O)cc1	4-methoxy-3-(1-methyl-1H-pyrazol-5-yl)benzoic acid	4-methoxy-3-(1-methyl-1H-pyrazol-5-yl)benzoic acid;1427378-54-8;4-methoxy-3-(2-methylpyrazol-3-yl)benzoic acid;DTXSID001212888;CHC37854;AKOS013277491;CS-0225571;EN300-124333;4-methoxy-3-(1-methyl-1H-pyrazol-5-yl)benzoicacid;Benzoic acid, 4-methoxy-3-(1-methyl-1H-pyrazol-5-yl)-	232.084792	0.89676	positive	enammol	pluskal_enammol_5003_F15_id
GYDJEQRTZSCIOI-UHFFFAOYSA-N	GYDJEQRTZSCIOI	NCC1CCC(C(=O)O)CC1	NCC1CCC(C(=O)O)CC1	tranexamic acid	"tranexamic acid;1197-18-8;Cyklokapron;trans-4-(Aminomethyl)cyclohexanecarboxylic acid;4-(Aminomethyl)cyclohexanecarboxylic acid;Trans AMCHA;701-54-2;Tranexamsaeure;Transamin;Tranhexamic acid;Cyclocapron;Amstat;trans-Amcha;1197-17-7;Rikavarin;Tamcha;Amikapron;Anvitoff;Ugurol;AMCHA;Frenolyse;Trasamlon;Carxamin;Emorhalt;Tranexan;Mastop;Rikavarin-S;AMCA;cis-4-(Aminomethyl)cyclohexanecarboxylic acid;Exacyl;tranexmic acid;Hexapromin;Transamlon;Hexatron;Spiramin;Tranex;cis-AMCHA;cis-Tranexamic Acid;trans-4-Aminomethylcyclohexane-1-carboxylic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;trans-Tranexamic acid;Acidum tranexamicum;Cyclohexanecarboxylic acid, 4-(aminomethyl)-, trans-;Lysteda;Acido tranexamico;Acide tranexamique;CL 65336;Femstrual;BAY 3517;Cyclo-F;RP 18,429;Cyclohexanecarboxylic acid, 4-(aminomethyl)-;4-(Aminomethyl)-Cyclohexanecarboxylic Acid;Cyclohexanecarboxylic acid, 4-(aminomethyl)-, cis-;Cyclokapron;Espercil;Haematrix;(1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylic acid;cis-4-Aminomethylcyclohexane-1-carboxylic acid;trans-p-(Aminomethyl)cyclohexanecarboxylic acid;CL-65336;DV 79;DV79;trans-4-(Aminomethyl)-1-cyclohexanecarboxylic acid;LB1148;MFCD00001466;cis-4-(aminomethyl)cyclohexane-1-carboxylic acid;NSC-291305;trans-1-(Aminomethyl)cyclohexane-4-carboxylic acid;trans-4-(Aminomethyl)cyclohexane-1-carboxylic acid;Tranexamic acid (Transamin);DTXSID3045350;Retavase;CHEBI:48669;37YD696II6;6T84R30KC1;NSC291305;trans-4-(Aminomethyl)cyclohexanecarboxylic acid ester;4-aminomethylcyclohexanecarboxylic acid;NCGC00016569-01;RP-18429;CAS-1197-18-8;4-(Aminomethyl)cyclohexanecarboxylic acid (trans-);AMH;Tranexamic acid cis-form;Acide tranexamique [INN-French];Acido tranexamico [INN-Spanish];Acidum tranexamicum [INN-Latin];DV-79;Cyklokapron (TN);Rikavarin (TN);Transamin (TN);HAKU;SR-05000001794;EINECS 214-818-2;trans-1-Aminomethylcyclohexane-4-carboxylic acid;NSC 291305;BRN 2207452;tranexamate;tranexamic-acid;UNII-37YD696II6;UNII-6T84R30KC1;1ceb;Prestwick_476;ALBB-006013;Tranexamic Acid,(S);Spectrum_001391;Tranexamic acid [USAN:USP:INN:BAN:JAN];Prestwick0_000171;Prestwick1_000171;Prestwick2_000171;Prestwick3_000171;Spectrum2_000655;Spectrum3_001189;Spectrum4_000046;Spectrum5_001258;CHEMBL877;trans-4-(Aminomethyl)cyclohexane-carboxylic acid;Oprea1_786414;SCHEMBL16974;BSPBio_000061;BSPBio_002837;KBioGR_000511;KBioSS_001871;TRANEXAMIC ACID [MI];3-14-00-00868 (Beilstein Handbook Reference);CIS-4-(AMINOMETHYL)CYCLOHEXANECARBOXYLICACID;DivK1c_000655;SCHEMBL186034;SCHEMBL349408;SPECTRUM1502026;TRANEXAMIC ACID [INN];TRANEXAMIC ACID [JAN];TRANEXAMIC ACID, CIS-;SPBio_000689;SPBio_001982;TRANEXAMIC ACID [INCI];TRANEXAMIC ACID [USAN];BPBio1_000069;CHEMBL292500;GTPL6573;SCHEMBL6885575;SCHEMBL9885628;TRANEXAMIC ACID [VANDF];TRANEXAMIC ACID [MART.];CHEBI:94518;HMS502A17;KBio1_000655;KBio2_001871;KBio2_004439;KBio2_007007;KBio3_002337;DTXSID50904827;TRANEXAMIC ACID [USP-RS];TRANEXAMIC ACID [WHO-DD];WLN: L6TJ AVQ D1Z -T;NINDS_000655;DTXCID401333941;HMS1568D03;HMS1921F08;HMS2092P03;HMS2095D03;HMS3712D03;HMS3744G07;Pharmakon1600-01502026;BCP13133;BCP18146;HY-B0149;Tranexamic acid (JP17/USP/INN);Tox21_110500;BBL004469;BDBM50428067;CCG-39692;MFCD00064951;MFCD19706018;NSC758176;s1875;STK503668;TRANEXAMIC ACID [ORANGE BOOK];Tranexamic Acid(Random Configuration);AKOS005171632;AKOS015854573;AKOS024257901;TRANEXAMIC ACID [EP MONOGRAPH];TRANEXAMIC ACID [USP IMPURITY];TRANEXAMIC ACID CIS-FORM [MI];AB86495;AC-4687;AM84352;BS-3867;CL65336;CS-1965;DB00302;NSC-758176;TRANEXAMIC ACID [USP MONOGRAPH];4-(Aminomethyl)cyclohexanecarboxylicacid;4-Aminomethyl-cyclohexanecarboxylic acid;IDI1_000655;NCGC00016569-02;NCGC00016569-03;NCGC00016569-04;NCGC00016569-05;NCGC00016569-06;NCGC00016569-08;NCGC00016569-09;NCGC00094944-01;NCGC00094944-02;p-(Aminomethyl)cyclohexanecarboxylic acid;AS-80121;BP-12345;SY011438;TS-02090;SBI-0051705.P002;trans 4aminomethylcyclohexanecarboxylic acid;DB-074265;Trans-4-aminomethylcyclohexylcarboxylic acid;trans-p-Aminomethylcyclohexanecarboxylic acid;A0236;AB00052260;BB 0260034;CS-0013687;CS-0055045;FT-0654339;FT-0675360;FT-0700806;trans 4-aminomethylcyclohexanecarboxylic acid;trans-4-aminomethylcyclohexanecarboxylic acid;4-?(aminomethyl)?-Cyclohexanecarboxyli?c acid;EN300-91506;trans-4(aminomethyl)cyclohexanecarboxylic acid;trans-4-(aminomethyl)cyclohexylcarboxylic acid;trans-4-aminomethyl cyclohexanecarboxylic acid;trans-4-aminomethyl-cyclohexanecarboxylic acid;trans-4-aminomethylcyclohexane carboxylic acid;D01136;EN300-121703;P15619;P20836;T71247;Trans-4-Aminomethyl cyclohexane carboxylic acid;trans4-aminomethylcyclohexane-1-carboxylic acid;AB00052260-04;AB00052260_05;AB00052260_06;TRANEXAMIC ACID IMPURITY B [EP IMPURITY];trans-4 -(aminomethyl)cyclohexanecarboxylic acid;trans-4-(aminomethyl)-cyclohexanecarboxylic acid;trans-4-(Aminomethyl)cyclohexane carboxylic acid;trans-4-aminomethyl-1-cyclohexanecarboxylic acid;(1r,4r)-4-(aminomethyl)cyclohexanecarboxylic acid;(trans)-4-(aminomethyl)cyclohexanecarboxylic acid;4-trans-(Aminomethyl)cyclohexanecarboxylic acid #;Q418666;trans-?4-?(Aminomethyl)?cyclohexanecarboxylic acid;trans-4- (aminomethyl) cyclohexanecarboxylic acid;trans-4-(aminomethyl)- cyclohexane carboxylic acid;Trans-4-(aminomethyl)-cyclohexane carboxylic acid;trans-4-aminomethyl-1-cyclohexane carboxylic acid;4alpha-Aminomethyl-1alpha-cyclohexanecarboxylic acid;Q-201848;SR-05000001794-1;SR-05000001794-2;SR-05000001794-3;Tranexamic acid 100 microg/mL in Acetonitrile:Water;BRD-K15014948-001-01-2;Q27256710;trans-4-(Aminomethyl)cyclohexanecarboxylic acid, 97%;""4-(Aminomethyl)cyclohexanecarboxylic acid;Tranexamic acid"";F8886-7867;Z1741970429;rel-(1R,4R)-4-(aminomethyl)cyclohexane-1-carboxylic acid;Tranexamic acid, European Pharmacopoeia (EP) Reference Standard;Tranexamic acid, United States Pharmacopeia (USP) Reference Standard;""Tranexamic acid, Pharmaceutical Secondary Standard; Certified Reference Material"""	157.110279	0.8361000000000001	missing	enammol	pluskal_enammol_5003_F15_id
CAQOXHNBVLCOGG-UHFFFAOYSA-N	CAQOXHNBVLCOGG	CC(C)C1CC(CC(=O)O)CCO1	CC(C)C1CC(CC(=O)O)CCO1	2-[2-(propan-2-yl)oxan-4-yl]acetic acid	2-[2-(propan-2-yl)oxan-4-yl]acetic acid;1343801-90-0;2-(2-propan-2-yloxan-4-yl)acetic acid;AKOS013417080;EN300-130871;2-(2-Isopropyltetrahydro-2H-pyran-4-yl)acetic acid;2-(2-Isopropyltetrahydro-2H-pyran-4-yl)aceticacid;Z1192343580	186.125594	1.9123	missing	enammol	pluskal_enammol_5003_F16_id
QOCRUEFJYFMYAM-UHFFFAOYSA-N	QOCRUEFJYFMYAM	O=C(O)c1c(-c2ccccc2C(F)(F)F)onc1	O=C(O)c1c(-c2ccccc2C(F)(F)F)onc1	5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid	5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid;1003561-80-5;SCHEMBL405542;EN300-192227;5-(2-trifluoromethyl-phenyl)-isoxazole-4-carboxylic acid;Z1474207776;5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylicacid	257.029978	2.569160000000001	negative	enammol	pluskal_enammol_5003_F16_id
YHOFKOUWZOQMJV-UHFFFAOYSA-N	YHOFKOUWZOQMJV	CC1CCC(C(=O)O)C(C)N1	CC1CCC(C(=O)O)C(C)N1	2,6-dimethylpiperidine-3-carboxylic acid	2,6-dimethylpiperidine-3-carboxylic acid;879720-70-4;2,6-dimethylpiperidine-3-carboxylicacid;EN300-251300	157.110279	0.8476000000000001	positive	enammol	pluskal_enammol_5003_F16_id
IPUFSQMBRLMDOM-UHFFFAOYSA-N	IPUFSQMBRLMDOM	O=C(O)c1coc(C2CCCCC2)n1	O=C(O)c1coc(C2CCCCC2)n1	2-Cyclohexyl-oxazole-4-carboxylic acid	2-Cyclohexyl-oxazole-4-carboxylic acid;66493-06-9;2-cyclohexyl-1,3-oxazole-4-carboxylic acid;MFCD11845269;2-Cyclohexyl-oxazole-4-carboxylicacid;AKOS011515310;SB38202;CS-0234437;EN300-141906;Z969117370	195.089543	2.3110800000000005	positive	enammol	pluskal_enammol_5003_F16_id
JYPYCJJRDTYMQO-UHFFFAOYSA-N	JYPYCJJRDTYMQO	O=C(O)c1ccc(C2CCCOC2)cc1	O=C(O)c1ccc(C2CCCOC2)cc1	4-(oxan-3-yl)benzoic acid	4-(oxan-3-yl)benzoic acid;1443981-93-8;4-(oxan-3-yl)benzoicacid;SCHEMBL14849868;AKOS026727989;EN300-121622;Z1536965655	206.094294	2.1693800000000003	missing	enammol	pluskal_enammol_5003_F16_id
HIMMXXFRGQLXGJ-UHFFFAOYSA-N	HIMMXXFRGQLXGJ	CC(C)n1nc(C(=O)O)c2ccccc2c1=O	CC(C)n1nc(C(=O)O)c2ccccc2c1=O	571155-01-6	571155-01-6;4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazine-1-carboxylic acid;3-Isopropyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid;4-oxo-3-propan-2-ylphthalazine-1-carboxylic acid;3-Isopropyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid;HMS1763M05;MFCD03985196;AKOS000118643;AT35113;NS-03034;CS-0220182;EN300-05979;Z53833100;3-Isopropyl-4-oxo-3,4-dihydrophthalazine-1-carboxylicacid;3,4-Dihydro-3-(1-methylethyl)-4-oxo-1-phthalazinecarboxylic acid	232.084792	2.09236	both	enammol	pluskal_enammol_5003_F16_id
NKZWGRNUQFUDQW-UHFFFAOYSA-N	NKZWGRNUQFUDQW	O=C(O)c1ccc2ccncc2n1	O=C(O)c1ccc2ccncc2n1	1,7-NAPHTHYRIDINE-2-CARBOXYLIC ACID	1,7-NAPHTHYRIDINE-2-CARBOXYLIC ACID;316155-87-0;1,7-NAPHTHYRIDINE-2-CARBOXYLICACID;SCHEMBL2881764;DTXSID40573086;AKOS006322864;AB64278;PS-18136;CS-0450933;EN300-105071;Z1198330967	174.042927	0.8448699999999998	positive	enammol	pluskal_enammol_5003_F16_id
IAEYHHRNDQVTRT-UHFFFAOYSA-N	IAEYHHRNDQVTRT	Cc1cc(C(=O)O)c(C)n1Cc1ccco1	Cc1cc(C(=O)O)c(C)n1Cc1ccco1	1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid	1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;854357-51-0;1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylic acid;1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;1-[(furan-2-yl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;DTXSID70407103;MFCD06655893;STK504110;AKOS000264239;FS-6144;SB61724;CS-0233616;EN300-13492;Z90661002;1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylicacid;1-(2-Furylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR	219.089543	2.2256	positive	enammol	pluskal_enammol_5003_F16_id
PWJVVMYLEYLDLK-UHFFFAOYSA-N	PWJVVMYLEYLDLK	CN1C(=O)C(C)(C)c2c1ccc(C(=O)O)c2	CN1C(=O)C(C)(C)c2c1ccc(C(=O)O)c2	896160-47-7	896160-47-7;1,3,3-TRIMETHYL-2-OXINDOLE-5-CARBOXYLIC ACID;1,3,3-trimethyl-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid;1,3,3-Trimethyl-2-oxoindoline-5-carboxylic acid;MFCD16481418;1H-Indole-5-carboxylic acid, 2,3-dihydro-1,3,3-trimethyl-2-oxo-;1,3,3-TRIMETHYL-2-OXOINDOLE-5-CARBOXYLIC ACID;SCHEMBL3935379;DTXSID301008898;WKB16047;AKOS016382189;PB22774;NS-02598;SY212540;CS-0055143;EN300-295215;P11870;1,3,3-Trimethyl-2-oxoindoline-5-carboxylicacid;Z1508939726	219.089543	1.14877	missing	enammol	pluskal_enammol_5003_F17_id
BWVFHFVXJOLMIC-UHFFFAOYSA-N	BWVFHFVXJOLMIC	CC1(C)CC(C(=O)O)c2ccccc2O1	CC1(C)CC(C(=O)O)c2ccccc2O1	1225503-10-5	1225503-10-5;2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid;2,2-Dimethylchroman-4-carboxylic acid;2,2-dimethyl-3,4-dihydrochromene-4-carboxylic acid;AZB50310;2,2-Dimethylchroman-4-carboxylicacid;AKOS017504317;EN300-254551;F53790;Z1238541992	206.094294	1.89878	missing	enammol	pluskal_enammol_5003_F17_id
BLFJCJKTSCOLEY-UHFFFAOYSA-N	BLFJCJKTSCOLEY	O=C(O)c1cc2ccccc2nn1	O=C(O)c1cc2ccccc2nn1	cinnoline-3-carboxylic acid	cinnoline-3-carboxylic acid;90418-63-6;3-Cinnolinecarboxylic acid;cinnoline-3-carboxylicacid;SCHEMBL3660080;MFCD09383889;AKOS009123522;NS-01426;CS-0021465;EN300-27679;Z246671302	174.042927	0.8448699999999998	positive	enammol	pluskal_enammol_5003_F17_id
BWGYSLOUFDNBHC-UHFFFAOYSA-N	BWGYSLOUFDNBHC	O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1	O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1	1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid	1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid;113934-33-1;1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid;AKOS008125526;AB57188;CS-0262471;EN300-82737;F2157-1330;Z382784278;1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylicacid	257.041211	1.6848699999999996	both	enammol	pluskal_enammol_5003_F17_id
KSIKYMAGHBUMAV-UHFFFAOYSA-N	KSIKYMAGHBUMAV	CN1CCCC1c1cc(C(=O)O)n[nH]1	CN1CCCC1c1cc(C(=O)O)n[nH]1	5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxylic acid	5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxylic acid;EN300-221767	195.100777	0.76518	both	enammol	pluskal_enammol_5003_F17_id
HVYIHHARGXZADR-UHFFFAOYSA-N	HVYIHHARGXZADR	CNC1(C(=O)O)CCCCC1	CNC1(C(=O)O)CCCCC1	1-(methylamino)cyclohexane-1-carboxylic acid	1-(methylamino)cyclohexane-1-carboxylic acid;98552-54-6;1-(methylamino)cyclohexanecarboxylic acid;NSC20894;SCHEMBL2837316;MFCD12047852;NSC-20894;AKOS009942191;BS-9755;1-(methylamino)cyclohexane-1-carboxylicacid;CS-0224456;EN300-119556;Z446011394	157.110279	0.9932999999999994	missing	enammol	pluskal_enammol_5003_F17_id
HIDZSJYPLNSYOJ-UHFFFAOYSA-N	HIDZSJYPLNSYOJ	COc1ccccc1-c1nn(C)cc1C(=O)O	COc1ccccc1-c1nn(C)cc1C(=O)O	3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-4-carboxylic acid	3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-4-carboxylic acid;1152511-14-2;3-(2-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid;CWB51114;AKOS009307847;EN300-83407;Z381389788;3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-4-carboxylicacid	232.084792	0.89676	positive	enammol	pluskal_enammol_5003_F17_id
OSYUEUGIKIJRPD-UHFFFAOYSA-N	OSYUEUGIKIJRPD	CC(C)(C(=O)O)C1CCC(O)CC1	CC(C)(C(=O)O)C1CCC(O)CC1	2-(4-hydroxycyclohexyl)-2-methylpropanoic acid	2-(4-hydroxycyclohexyl)-2-methylpropanoic acid;861451-23-2;SCHEMBL1047956;SCHEMBL1047957;OSYUEUGIKIJRPD-OCAPTIKFSA-N;DTXSID801236131;AKOS024162794;2-(4-hydroxycyclohexyl)-2-methylpropanoicacid;EN300-182073;2-(cis-4-Hydroxy-cyclohexyl)-2-methyl-propionic acid;cis-4-Hydroxy-alpha,alpha-dimethylcyclohexaneacetic acid;Z1262515476;861451-24-3	186.125594	1.6483	missing	enammol	pluskal_enammol_5003_F17_id
RTRWVORBUYECTG-UHFFFAOYSA-N	RTRWVORBUYECTG	CC1CCCC(OC(C)C(=O)O)C1	CC1CCCC(OC(C)C(=O)O)C1	2-[(3-methylcyclohexyl)oxy]propanoic acid	2-[(3-methylcyclohexyl)oxy]propanoic acid;1218150-03-8;2-(3-Methylcyclohexyloxy)propanoic acid;2-(3-methylcyclohexyl)oxypropanoic acid;MFCD10690415;AKOS009256545;2-(3-Methylcyclohexyloxy)propanoicacid;CS-0261570;EN300-79069;Z362795716	186.125594	2.0548	missing	enammol	pluskal_enammol_5003_F18_id
FCXHUZXOZBUVLD-UHFFFAOYSA-N	FCXHUZXOZBUVLD	O=C(O)c1c(Cl)oc2ccccc12	O=C(O)c1c(Cl)oc2ccccc12	2-chloro-1-benzofuran-3-carboxylic acid	2-chloro-1-benzofuran-3-carboxylic acid;1547038-75-4;AKOS023561037;2-chloro-1-benzofuran-3-carboxylicacid;EN300-265873;Z1813244866	195.992722	2.3012700000000006	negative	enammol	pluskal_enammol_5003_F18_id
WHSRBWOFSUGSHR-UHFFFAOYSA-N	WHSRBWOFSUGSHR	COc1c(C)ccc(C2(C(=O)O)CC2)c1	COc1c(C)ccc(C2(C(=O)O)CC2)c1	1-(3-METHOXY-4-METHYLPHENYL)CYCLOPROPANECARBOXYLIC ACID	1-(3-METHOXY-4-METHYLPHENYL)CYCLOPROPANECARBOXYLIC ACID;926209-30-5;1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid;SCHEMBL19469640;BMB20930;AC7298;MFCD08443417;AKOS000126356;SY180372;CS-0252836;EN300-61728;Z361883692;1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylicacid;1-(3-methoxy-4-methylphenyl)cyclopropanecarboxylic acid, AldrichCPR	206.094294	1.54799	missing	enammol	pluskal_enammol_5003_F18_id
CNBQGXOEOOVTPA-UHFFFAOYSA-N	CNBQGXOEOOVTPA	CC(=O)N1Cc2ccccc2CC1C(=O)O	CC(=O)N1Cc2ccccc2CC1C(=O)O	143767-54-8	143767-54-8;2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;2-ACETYL-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID;2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-Acetyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid;MFCD00718847;3-Isoquinolinecarboxylic acid, 2-acetyl-1,2,3,4-tetrahydro-;MLS000570148;Enamine_005586;SCHEMBL4113622;CHEMBL1603069;2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylicAcid;DTXSID00391268;HMS1409N20;HMS2341I14;2-ACETYL-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLICACID;AMY20151;BBL022223;STK894923;AKOS001476607;AS-31157;SMR000150203;SY014261;CS-0307723;FT-0643362;EN300-05767;A884894;SR-01000044051;J-507695;SR-01000044051-1;Z56921777;2-acetyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, AldrichCPR	219.089543	0.93498	both	enammol	pluskal_enammol_5003_F18_id
ZQXVRORVHVWEMM-UHFFFAOYSA-N	ZQXVRORVHVWEMM	O=C(O)c1c(C(F)(F)F)n(-c2ccccn2)nc1	O=C(O)c1c(C(F)(F)F)n(-c2ccccn2)nc1	1-(pyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(pyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;98534-86-2;CHEMBL5174352;1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-pyridin-2-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;SCHEMBL1335647;DTXSID201166801;1-(2-Pyridinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;BDBM50601789;AKOS000145116;EN300-36069;Z241107286;1-(pyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	257.041211	1.6848699999999996	both	enammol	pluskal_enammol_5003_F18_id
RLGKJWHAKRDOEW-UHFFFAOYSA-N	RLGKJWHAKRDOEW	Cc1cc(N2N=C(C(=O)O)CCC2=O)ccc1	Cc1cc(N2N=C(C(=O)O)CCC2=O)ccc1	1-(3-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid	1-(3-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;731826-98-5;1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic Acid;MLS001214627;CHEMBL1872310;HMS2869A14;STK587163;AKOS000202402;SMR000543633;CS-0220805;EN300-07599;Z56955943;1-(3-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylicacid	232.084792	1.1271	negative	enammol	pluskal_enammol_5003_F18_id
JGQDBVXRYDEWGM-UHFFFAOYSA-N	JGQDBVXRYDEWGM	O=C(O)c1cc2nccnc2cc1	O=C(O)c1cc2nccnc2cc1	Quinoxaline-6-carboxylic acid	Quinoxaline-6-carboxylic acid;6925-00-4;6-Quinoxalinecarboxylic acid;MFCD01365834;SCHEMBL193423;DTXSID20350155;JGQDBVXRYDEWGM-UHFFFAOYSA-N;HMS1677G12;CS-D1100;BBL029360;Quinoxaline-6-carboxylic acid, 97%;STL253127;AKOS000268250;AC-3330;SDCCGMLS-0065958.P001;NCGC00329856-01;AM804237;SY004481;BB 0256588;FT-0621314;FT-0753605;EN300-17566;VU0421326-2;AB01324454-02;A836411;AM-807/25050007;11X-0826;J-524212;Z56957505;F1716-0520	174.042927	0.8448699999999998	both	enammol	pluskal_enammol_5003_F18_id
OVWDBMBPUMMLCA-UHFFFAOYSA-N	OVWDBMBPUMMLCA	O=C(O)CNc1nccs1	O=C(O)CNc1nccs1	79858-47-2	79858-47-2;2-(1,3-thiazol-2-ylamino)acetic acid;2-[(1,3-Thiazol-2-yl)amino]acetic acid;NSC184814;SCHEMBL6985215;DTXSID30306986;AKOS000171624;NSC 184814;NSC-184814;2-[(1,3-Thiazol-2-yl)amino]aceticacid;EN300-55372;F8889-2469;Z316100440	158.014998	0.2589899999999999	missing	enammol	pluskal_enammol_5003_F18_id
RHZXOWLIXHSMNO-UHFFFAOYSA-N	RHZXOWLIXHSMNO	CNc1ncc(C(=O)O)s1	CNc1ncc(C(=O)O)s1	2-(methylamino)-1,3-thiazole-5-carboxylic acid	2-(methylamino)-1,3-thiazole-5-carboxylic acid;1393525-02-4;2-(methylamino)thiazole-5-carboxylic acid;SCHEMBL4256153;STL301978;AKOS015997001;2-(methylamino)-1,3-thiazole-5-carboxylicacid;EN300-107144;F2111-0066;Z1413687885	158.014998	0.4476799999999997	positive	enammol	pluskal_enammol_5003_F19_id
COIWYFIMAXMSKX-UHFFFAOYSA-N	COIWYFIMAXMSKX	NC(C(=O)O)c1c(F)cc(F)cc1	NC(C(=O)O)c1c(F)cc(F)cc1	2-amino-2-(2,4-difluorophenyl)acetic Acid	2-amino-2-(2,4-difluorophenyl)acetic Acid;240409-02-3;2,4-DIFLUORO-DL-PHENYLGLYCINE;amino(2,4-difluorophenyl)acetic acid;Amino-(2,4-difluoro-phenyl)-acetic acid;CHEMBL382622;alpha-Amino-2,4-difluorobenzeneacetic acid;2,4-difluorophenyl-DL-glycine;SCHEMBL1115280;DTXSID70371799;COIWYFIMAXMSKX-UHFFFAOYSA-N;BDBM50179695;CL9307;MFCD02662503;AKOS000170674;AKOS016051288;AB05376;AB33010;PS-6697;PD180282;2-amino-2-(2,4-difluorophenyl)aceticAcid;BB 0249675;CS-0120059;FT-0691426;EN300-88022;(2R)-2-amino-2-(2,4-difluorophenyl)acetic acid;A902644;W-206868;Z317024642;(2S)-2-AMINO-2-(2,4-DIFLUOROPHENYL)ACETIC ACID	187.044485	0.99449	missing	enammol	pluskal_enammol_5003_F19_id
LBSTVAAYZYPZIB-UHFFFAOYSA-N	LBSTVAAYZYPZIB	Cc1nc2ccccc2n1C(C(=O)O)C(C)C	Cc1nc2ccccc2n1C(C(=O)O)C(C)C	3-methyl-2-(2-methyl-1H-1,3-benzodiazol-1-yl)butanoic acid	3-methyl-2-(2-methyl-1H-1,3-benzodiazol-1-yl)butanoic acid;1016703-24-4;3-methyl-2-(2-methylbenzimidazol-1-yl)butanoic acid;AKOS000165065;AKOS022385235;CS-0250208;EN300-50097;Z216546768	232.121178	2.1432900000000004	both	enammol	pluskal_enammol_5003_F19_id
OWKGDEDCXQCCSO-UHFFFAOYSA-N	OWKGDEDCXQCCSO	CN1C(=O)CC(C(=O)O)C1c1ccccc1	CN1C(=O)CC(C(=O)O)C1c1ccccc1	1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid	1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;461045-28-3;72704-31-5;MFCD07379666;Rac-(2s,3s)-1-methyl-5-oxo-2-phenyl-3-pyrrolidinecarboxylic acid;1-methyl-5-oxo-2-phenyl-3-pyrrolidinecarboxylic acid;1-Methyl-5-oxo-2-phenyl-pyrrolidine-3-carboxylic acid;SCHEMBL10685501;DTXSID10508481;OWKGDEDCXQCCSO-UHFFFAOYSA-N;STK719744;AKOS005175233;NS-02599;BB 0259474;CS-0455237;FT-0655204;EN300-75650;1-Methyl-5-oxo-2-phenylpyrrolidine-3-carboxylicacid;1-methyl-5-oxo-2-phenylpyrrolidin-3-carboxylic acid;Z1182366317	219.089543	1.23589	both	enammol	pluskal_enammol_5003_F19_id
DQRAKKBKMSWGGH-UHFFFAOYSA-N	DQRAKKBKMSWGGH	O=C(O)c1c2c(Cl)cccn2nc1	O=C(O)c1c2c(Cl)cccn2nc1	1167056-17-8	1167056-17-8;4-Chloropyrazolo[1,5-a]pyridine-3-carboxylic acid;4-Chloro pyrazolo[1,5-a]pyridine-3-carboxylic acid;4-Chloropyrazolo[1,5-a]pyridine-3-carboxylicacid;DTXSID40694644;AMY30441;MFCD12405123;AKOS016012382;CS-0085169;EN300-301487;A893524;4-Chloro H-pyrazolo[1,5-a]pyridine-3-carboxylic acid;Pyrazolo[1,5-a]pyridine-3-carboxylic acid, 4-chloro-;Z1255458794	196.003955	1.4169799999999997	missing	enammol	pluskal_enammol_5003_F19_id
QBTSHMVXBFVCQX-GHMZBOCLSA-N	QBTSHMVXBFVCQX	O=C(O)C1COCCC1c1ccccc1	O=C(O)[C@@H]1COCC[C@@H]1c1ccccc1	(3S,4S)-4-phenyloxane-3-carboxylic acid	(3S,4S)-4-phenyloxane-3-carboxylic acid;rac-(3r,4r)-4-phenyloxane-3-carboxylic acid;2307781-14-0;AKOS034811504;EN300-256068;(3S,4S)-4-Phenyltetrahydro-2H-pyran-3-carboxylic acid;Z2327651785;1909288-05-6	206.094294	1.83659	missing	enammol	pluskal_enammol_5003_F19_id
LEFWSQJPXUUBOH-UHFFFAOYSA-N	LEFWSQJPXUUBOH	COC1COCCC1CC(=O)O	COC1COCCC1CC(=O)O	2-(3-methoxyoxan-4-yl)acetic acid	2-(3-methoxyoxan-4-yl)acetic acid;1369243-54-8;2-(3-methoxyoxan-4-yl)aceticacid;AKOS022710005;EN300-244097;Z1416177800	174.089209	0.5126000000000002	missing	enammol	pluskal_enammol_5003_F19_id
GOHFVPPHNQBYMS-UHFFFAOYSA-N	GOHFVPPHNQBYMS	Cn1nc(C2CC2)c2c1nc(C1CC1)cc2C(=O)O	Cn1nc(C2CC2)c2c1nc(C1CC1)cc2C(=O)O	3,6-Dicyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid	3,6-Dicyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;886503-26-0;3,6-dicyclopropyl-1-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;CS-0243425;EN300-263516;3,6-dicyclopropyl-1-methyl-1 h-pyrazolo[3,4-b]pyridine-4-carboxylic acid;3,6-Dicyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid	257.116427	1.82875	both	enammol	pluskal_enammol_5003_F19_id
XLFVYOPROWOTLD-UHFFFAOYSA-N	XLFVYOPROWOTLD	O=C(O)C1CCC(=O)N(C2CC2)C1c1ccncc1	O=C(O)C1CCC(=O)N(C2CC2)C1c1ccncc1	1490299-74-5	1490299-74-5;1-Cyclopropyl-6-oxo-2-(pyridin-4-yl)piperidine-3-carboxylic acid;rac-(2R,3R)-1-Cyclopropyl-6-oxo-2-(pyridin-4-yl)piperidine-3-carboxylic acid;BGD72260;AKOS012685473;EN300-247728;1-Cyclopropyl-6-oxo-2-(pyridin-4-yl)piperidine-3-carboxylicacid	260.116092	1.55359	both	enammol	pluskal_enammol_5003_F20_id
YBSBSZPGEZVFTN-UHFFFAOYSA-N	YBSBSZPGEZVFTN	O=C(O)CCN1C(=O)CCc2ccccc21	O=C(O)CCN1C(=O)CCc2ccccc21	3-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid	3-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid;933740-08-0;3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid;SCHEMBL3309754;AKOS000143780;CS-0262407;EN300-82464;Z271097324;3-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoicacid	219.089543	1.0051799999999995	positive	enammol	pluskal_enammol_5003_F20_id
KZYJRPVUZBEARV-UHFFFAOYSA-N	KZYJRPVUZBEARV	CC(O)(C(=O)O)C1CCOCC1	CC(O)(C(=O)O)C1CCOCC1	2-hydroxy-2-(oxan-4-yl)propanoic acid	2-hydroxy-2-(oxan-4-yl)propanoic acid;1542826-26-5;AKOS017857334;2-hydroxy-2-(oxan-4-yl)propanoicacid;CS-0239673;EN300-217499	174.089209	0.2486000000000001	negative	enammol	pluskal_enammol_5003_F20_id
VPKZWNGODJNQKN-UHFFFAOYSA-N	VPKZWNGODJNQKN	CCc1c(C(=O)O)snn1	CCc1c(C(=O)O)snn1	4-ethyl-1,2,3-thiadiazole-5-carboxylic acid	4-ethyl-1,2,3-thiadiazole-5-carboxylic acid;183302-40-1;4-ethylthiadiazole-5-carboxylic acid;4-Ethyl-[1,2,3]thiadiazole-5-carboxylic acid;1,2,3-Thiadiazole-5-carboxylicacid,4-ethyl-(9CI);1,2,3-Thiadiazole-5-carboxylic acid, 4-ethyl-;SCHEMBL4950895;DTXSID70407148;VPKZWNGODJNQKN-UHFFFAOYSA-N;HMS1703E01;LT0132;MFCD07325237;STL301422;AKOS000118234;AS-43516;4-ethyl-1,2,3-thiadiazole-5-carboxylicacid;BB 0218351;EN300-13869;VU0432898-2;Z94602039;F2793-0109;4-ethyl-1,2,3-thiadiazole-5-carboxylic acid, AldrichCPR	158.014998	0.6892799999999999	negative	enammol	pluskal_enammol_5003_F20_id
UQFQFMHLBQOCLY-UHFFFAOYSA-N	UQFQFMHLBQOCLY	NC(C(=O)O)c1c(F)cccc1F	NC(C(=O)O)c1c(F)cccc1F	2-amino-2-(2,6-difluorophenyl)acetic acid	2-amino-2-(2,6-difluorophenyl)acetic acid;244187-05-1;Benzeneacetic acid, a-amino-2,6-difluoro-;AMINO-(2,6-DIFLUORO-PHENYL)-ACETIC ACID;MFCD07786876;2,6-Difluoro-DL-phenylglycine;SCHEMBL22862585;DTXSID10594420;CL9326;AKOS000191363;AKOS016051385;AB42936;AS-46293;SY044861;AMINO(2,6-DIFLUOROPHENYL)ACETIC ACID;CS-0343166;EN300-116956;A918694	187.044485	0.99449	missing	enammol	pluskal_enammol_5003_F20_id
HEUHAIIRERZBGM-UHFFFAOYSA-N	HEUHAIIRERZBGM	O=C(O)c1cn(-c2cc(F)ccc2)c(=O)cc1	O=C(O)c1cn(-c2cc(F)ccc2)c(=O)cc1	1-(3-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid	1-(3-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid;1107650-68-9;1-(3-fluorophenyl)-6-oxopyridine-3-carboxylic acid;SCHEMBL16672330;AKOS010995626;CS-0230074;EN300-102170;Z854062346;1-(3-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylicacid	233.048821	2.3299700000000003	both	enammol	pluskal_enammol_5003_F20_id
JZYXJKBNUJJIKU-DTWKUNHWSA-N	JZYXJKBNUJJIKU	O=C(O)C1CC1c1ccc(Cl)cc1	O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1	(1R,2R)-2-(4-chlorophenyl)cyclopropanecarboxylic acid	(1R,2R)-2-(4-chlorophenyl)cyclopropanecarboxylic acid;31501-86-7;4157-47-5;(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid;rac-(1r,2r)-2-(4-Chlorophenyl)cyclopropane-1-carboxylic acid;trans-2-(4-chlorophenyl)cyclopropanecarboxylic acid;rel-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid;starbld0021730;SCHEMBL4210867;DTXSID60426368;JZYXJKBNUJJIKU-DTWKUNHWSA-N;AC8131;AC9688;AKOS030592683;BS-51680;CS-0197142;EN300-207257;EN300-255239;Trans 2-(4-chlorophenyl)cyclopropanecarboxylic Acid;trans-2-(4-chloro-phenyl)cyclopropanecarboxylic acid;Z2306910175;(+/-)-trans-2-(4-chlorophenyl)cyclopropanecarboxylic acid;(1R,2R)-2-(4-Chloro-phenyl)-cyclopropanecarboxylic acid	196.029107	2.47339	negative	enammol	pluskal_enammol_5003_F20_id
FKPWMQWXYOZELT-UHFFFAOYSA-N	FKPWMQWXYOZELT	COc1ccc(C2(C(=O)O)CCC2)cc1	COc1ccc(C2(C(=O)O)CCC2)cc1	50921-37-4	50921-37-4;1-(4-METHOXYPHENYL)CYCLOBUTANECARBOXYLIC ACID;1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid;1-(4-methoxyphenyl)cyclobutane carboxylic acid;MFCD08443197;1-(4-methoxyphenyl)cyclobutanecarboxylicacid;SCHEMBL3443266;DTXSID20588138;FKPWMQWXYOZELT-UHFFFAOYSA-N;BCP26325;AKOS000125915;AB45238;CS-W000759;AS-38980;SY101816;BB 0258342;EN300-30962;A918457;Z317078586	206.094294	1.68438	missing	enammol	pluskal_enammol_5003_F20_id
ZHYMQYINMDLGGD-UHFFFAOYSA-N	ZHYMQYINMDLGGD	CC(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1	CC(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1	1-acetamido-4-phenylcyclohexane-1-carboxylic acid	1-acetamido-4-phenylcyclohexane-1-carboxylic acid;1497094-85-5;AKOS013015662;EN300-211090;1-acetamido-4-phenylcyclohexane-1-carboxylicacid;Z1147230645	261.136493	2.24899	positive	enammol	pluskal_enammol_5003_F21_id
SGWCGSNQYPEXBO-UHFFFAOYSA-N	SGWCGSNQYPEXBO	Cc1c(C(=O)O)sc(Cc2ccccc2)n1	Cc1c(C(=O)O)sc(Cc2ccccc2)n1	876715-98-9	876715-98-9;2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-Benzyl-4-methyl-thiazole-5-carboxylic acid;2-BENZYL-4-METHYLTHIAZOLE-5-CARBOXYLIC ACID;MFCD07643224;SCHEMBL20894092;DTXSID60424389;STK350738;AKOS000273615;AS-5441;2-Benzyl-4-methylthiazole-5-carboylic acid;2-Benzyl-4-methyl-thiazole-5-carboxylicacid;CS-0247768;FT-0678727;EN300-37351;2-BENZYL-4-METHYLTHIAZOLE-5-CARBOXYLICACID;BRD-K37055809-001-01-7;Z227977686	233.05105	2.521680000000001	both	enammol	pluskal_enammol_5003_F21_id
PLTXACXZZGZCLU-MNOVXSKESA-N	PLTXACXZZGZCLU	O=C(O)C1CCCOC1c1ccccc1	O=C(O)[C@@H]1CCCO[C@H]1c1ccccc1	1969287-70-4	1969287-70-4;(2R,3R)-2-Phenyloxane-3-carboxylic acid;rac-(2R,3R)-2-phenyloxane-3-carboxylic acid, trans;EN300-269539;rac-(2R,3R)-2-phenyloxane-3-carboxylic acid	206.094294	2.18419	missing	enammol	pluskal_enammol_5003_F21_id
WSLCTTTURUNBEO-UHFFFAOYSA-N	WSLCTTTURUNBEO	O=C(O)CCC1Cc2ccccc2NC1=O	O=C(O)CCC1Cc2ccccc2NC1=O	3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid	3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid;923163-76-2;3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoic acid;SCHEMBL3467480;WSLCTTTURUNBEO-UHFFFAOYSA-N;AKOS005217105;CS-0243448;EN300-26384;1,2,3,4-Tetrahydro-2-oxo-3-quinolinepropanoic acid;Z222942368;3-(2-oxo-1,2,3,4-tetrahydro-3-quinolinyl)propanoic acid;3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanoicacid	219.089543	1.22688	positive	enammol	pluskal_enammol_5003_F21_id
WHLGNJGRUYRMNH-UHFFFAOYSA-N	WHLGNJGRUYRMNH	O=C(O)C1CCc2c1cccc2Cl	O=C(O)C1CCc2c1cccc2Cl	4-chloro-2,3-dihydro-1H-indene-1-carboxylic acid	4-chloro-2,3-dihydro-1H-indene-1-carboxylic acid;66041-25-6;MFCD11219718;4-chloroindan-1-carboxylic acid;SCHEMBL10467293;4-CHLORO-2,3-DIHYDRO-1H-INDENE-1-CARBOXYLICACID;4-Chloroindane-1-carboxylic Acid;AKOS006306719;BS-42893;SY149839;CS-0183254;EN300-126296;P20568;Z1198318701	196.029107	2.3449800000000005	missing	enammol	pluskal_enammol_5003_F21_id
FSTDRNWTSCJIRN-UHFFFAOYSA-N	FSTDRNWTSCJIRN	NC(C(=O)O)c1c(F)ccc(F)c1	NC(C(=O)O)c1c(F)ccc(F)c1	2-amino-2-(2,5-difluorophenyl)acetic Acid	2-amino-2-(2,5-difluorophenyl)acetic Acid;243448-17-1;2,5-Difluoro-DL-phenylglycine;alpha-Amino-2,5-difluorobenzeneacetic acid;DTXSID101283498;1228556-65-7;MFCD02662504;AKOS009097920;AB05379;AB11998;AB33023;PS-6797;Amino-(2,5-difluoro-phenyl)-acetic acid;2-amino-2-(2,5-difluorophenyl)aceticAcid;BB 0249676;CS-0450062;EN300-65628;F79100;(2R)-2-amino-2-(2,5-difluorophenyl)acetic acid;Z415636520;(2S)-2-AMINO-2-(2,5-DIFLUOROPHENYL)ACETIC ACID;2,5-Difluoro-DL-phenylglycine (H-DL-Phg(2,5-diF)-OH)	187.044485	0.99449	negative	enammol	pluskal_enammol_5003_F21_id
HFIXVNNCONWPOR-UHFFFAOYSA-N	HFIXVNNCONWPOR	COCC1(C(=O)O)CCOCC1	COCC1(C(=O)O)CCOCC1	4-(methoxymethyl)oxane-4-carboxylic acid	4-(methoxymethyl)oxane-4-carboxylic acid;1210226-46-2;4-(Methoxymethyl)tetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL17960538;AKOS022468344;KS-7504;CS-0239738;EN300-218296;4-(Methoxymethyl)tetrahydro-2H-pyran-4-carboxylicacid;Z1251362961	174.089209	0.5142	missing	enammol	pluskal_enammol_5003_F21_id
NNIZZJACYYYSFG-UHFFFAOYSA-N	NNIZZJACYYYSFG	CNc1nc(C(=O)O)cs1	CNc1nc(C(=O)O)cs1	2-(methylamino)-1,3-thiazole-4-carboxylic acid	2-(methylamino)-1,3-thiazole-4-carboxylic acid;1199216-02-8;2-(methylamino)thiazole-4-carboxylic acid;2-(methylamino)-1,3-thiazole-4-carboxylic acid(SALTDATA: 1.25H2O 0.15 NaCl);SCHEMBL1809197;DTXSID80661653;NNIZZJACYYYSFG-UHFFFAOYSA-N;MFCD12785830;STK895667;AKOS005173865;LS-04044;FT-0683649;EN300-96369;F87736;F2158-1467;Z756096506	158.014998	0.4476799999999995	positive	enammol	pluskal_enammol_5003_F21_id
OTZATTFWXMXETB-UHFFFAOYSA-N	OTZATTFWXMXETB	Cn1nc(C(F)(F)F)c(C(=O)O)c1C(F)(F)F	Cn1nc(C(F)(F)F)c(C(=O)O)c1C(F)(F)F	1-methyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-methyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1375187-56-6;1-METHYL-3,5-BIS(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXYLIC ACID;C7H4F6N2O2;AKOS026729004;EN300-90938;Z1259400704;1-methyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	262.017697	1.99177	negative	enammol	pluskal_enammol_5003_F22_id
UIDHNPTVQFNWOJ-UHFFFAOYSA-N	UIDHNPTVQFNWOJ	Cc1nc2ccccc2c(C(=O)O)c1	Cc1nc2ccccc2c(C(=O)O)c1	2-methylquinoline-4-carboxylic acid	2-methylquinoline-4-carboxylic acid;634-38-8;2-Methyl-quinoline-4-carboxylic acid;2-Methyl-4-quinolinecarboxylic acid;MFCD00093919;4-QUINOLINECARBOXYLIC ACID, 2-METHYL-;2-Methyl cinchoninic acid;2-Methylcinchoninic acid;Enamine_005818;Cambridge id 5100105;Oprea1_018352;Oprea1_030169;MLS000067317;SCHEMBL1305492;CHEMBL1550845;DTXSID80345426;HMS2503O03;AMY12222;2-methylquinolin-4-ylcarboxylic acid;CCG-25854;STK029190;AKOS000114820;2-Methyl-4-quinolinecarboxylic acid #;AB03354;FS-1391;IDI1_008053;Quinoline-4-carboxylic acid, 2-methyl-;SMR000124796;BB 0217968;CS-0071539;FT-0632690;EN300-00923;D81961;AF-399/25070001;SR-01000513085;J-510103;SR-01000513085-1;Z56756342;F1223-0017	187.063329	1.70358	both	enammol	pluskal_enammol_5003_F22_id
SNNKEQXXSTZBPS-UHFFFAOYSA-N	SNNKEQXXSTZBPS	CC1CCC(CCC(=O)O)O1	CC1CCC(CCC(=O)O)O1	3-(5-methyloxolan-2-yl)propanoic acid	3-(5-methyloxolan-2-yl)propanoic acid;64935-53-1;3-(5-Methyltetrahydrofuran-2-yl)propanoic acid;AKOS017528329;CS-0264095;EN300-91814;Z1262470998	158.094294	1.4187	missing	enammol	pluskal_enammol_5003_F22_id
WDLWRQYLECGUNU-UHFFFAOYSA-N	WDLWRQYLECGUNU	COc1cc2c(cc1)C(C(=O)O)CCC2	COc1cc2c(cc1)C(C(=O)O)CCC2	6-Methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid	6-Methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid;80858-95-3;SCHEMBL1844672;WDLWRQYLECGUNU-UHFFFAOYSA-N;MFCD14602276;AKOS010488467;AS-43742;CS-0233186;EN300-131604;Z792377224;6-Methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylicacid	206.094294	1.62787	missing	enammol	pluskal_enammol_5003_F22_id
FEIYFABONGDZKQ-UHFFFAOYSA-N	FEIYFABONGDZKQ	Cc1cc(N2CC(C(=O)O)CC2=O)ccc1	Cc1cc(N2CC(C(=O)O)CC2=O)ccc1	56617-45-9	56617-45-9;1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;5-Oxo-1-m-tolyl-pyrrolidine-3-carboxylic acid;1-(3-Methylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;5-oxo-1-(m-tolyl)pyrrolidine-3-carboxylic acid;BRN 0211058;3-Pyrrolidinecarboxylic acid, 1-(3-methylphenyl)-5-oxo-;Moxifloxacin(Hclform);Oprea1_195105;Oprea1_468511;4-22-00-02893 (Beilstein Handbook Reference);MLS000062726;SCHEMBL5842793;CHEMBL1466284;HMS1704J15;HMS2369F20;BBL008357;MFCD01688143;STK061734;AKOS000109691;AKOS016036768;SMR000071263;VS-01887;BB 0217883;FT-0676685;5-Oxo-1-m-tolylpyrrolidine-3-carboxylic acid;EN300-44228;Z57472827;F1799-0546	219.089543	0.9972	positive	enammol	pluskal_enammol_5003_F22_id
ABDRZHVLIRZFQO-UHFFFAOYSA-N	ABDRZHVLIRZFQO	NC(CC(=O)O)c1ccc(C(F)(F)F)cc1	NC(CC(=O)O)c1ccc(C(F)(F)F)cc1	180263-44-9	180263-44-9;3-amino-3-[4-(trifluoromethyl)phenyl]propanoic Acid;3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid;3-(p-trifluoromethylphenyl)-dl-beta-alanine;3-Amino-3-(4-trifluoromethyl-phenyl)-propionic acid;DL-beta-(p-Trifluoromethylphenyl)alanine;3-amino-3-(4-trifluoromethylphenyl)-propionic acid;3-Amino-3-[4-(trifluoromethyl)phenyl]propionic Acid;MFCD02571869;3-Amino-3-(4-(trifluoromethyl)phenyl)propanoicacid;BENZENEPROPANOIC ACID, BETA-AMINO-4-(TRIFLUOROMETHYL)-;(s)-3-amino-3-(4-trifluoromethyl-phenyl)-propionic acid;3-Amino-3-[4-(trifluoromethyl)-phenyl]propanoic acid;SCHEMBL1147793;dl-3-amino-3-(4-trifluoromethyl-phenyl)-propionic acid;DTXSID10377573;ABDRZHVLIRZFQO-UHFFFAOYSA-N;STL428873;AKOS000167944;AKOS016339847;AB11891;AB17764;AB17831;SY044831;CS-0170935;FT-0659120;FT-0773913;A13014;EN300-127445;3-amino-3-(4-trifluomethylphenyl)propanoic acid;10R-0620;Z56824301;dl-3-amino-3-(4-trifluoromethyl-phenyl)-phenylpropionic acid	233.066363	2.07048	positive	enammol	pluskal_enammol_5003_F22_id
QUIQAEWPDRXLFW-UHFFFAOYSA-N	QUIQAEWPDRXLFW	O=C(O)C1(c2cc(Cl)ccc2)CC1	O=C(O)C1(c2cc(Cl)ccc2)CC1	1-(3-Chlorophenyl)cyclopropanecarboxylic acid	1-(3-Chlorophenyl)cyclopropanecarboxylic acid;124276-34-2;1-(3-Chlorophenyl)cyclopropane-1-carboxylic acid;1-(3-chlorophenyl)cyclopropanecarboxylicacid;MFCD07374442;Cyclopropanecarboxylic acid, 1-(3-chlorophenyl)-;SCHEMBL301985;AMY4619;DTXSID70588108;STL507519;AKOS000125431;AB39473;NCGC00338536-01;SY013376;TS-02786;CS-0038546;FT-0716082;EN300-30526;AB01330787-02;Z300085964;1-(3-chlorophenyl)cyclopropanecarboxylic acid, AldrichCPR	196.029107	2.401490000000001	missing	enammol	pluskal_enammol_5003_F22_id
NQYMIIDHCSQYER-UHFFFAOYSA-N	NQYMIIDHCSQYER	Cc1noc(Cl)c1CC(=O)O	Cc1noc(Cl)c1CC(=O)O	2-(5-chloro-3-methyl-1,2-oxazol-4-yl)acetic acid	2-(5-chloro-3-methyl-1,2-oxazol-4-yl)acetic acid;1239758-91-8;AKOS008153155;CS-0252745;EN300-61452;2-(5-chloro-3-methyl-1,2-oxazol-4-yl)aceticacid;Z966304906	175.003621	1.1541	negative	enammol	pluskal_enammol_5003_F22_id
MXHDCYQZOMUTHP-UHFFFAOYSA-N	MXHDCYQZOMUTHP	CNC(C(=O)O)c1ccccc1C(F)(F)F	CNC(C(=O)O)c1ccccc1C(F)(F)F	2-(methylamino)-2-[2-(trifluoromethyl)phenyl]acetic acid	2-(methylamino)-2-[2-(trifluoromethyl)phenyl]acetic acid;1218248-26-0;MXHDCYQZOMUTHP-UHFFFAOYSA-N;AKOS005265717;EN300-98172;2-(methylamino)-2-[2-(trifluoromethyl)phenyl]aceticacid;Z446011732	233.066363	1.94108	positive	enammol	pluskal_enammol_5003_G3_id
DWKIPLIDZYRILV-UHFFFAOYSA-N	DWKIPLIDZYRILV	Cn1ccc2c1c(C(=O)O)ccc2	Cn1ccc2c1c(C(=O)O)ccc2	167479-16-5	167479-16-5;1-methyl-1H-indole-7-carboxylic acid;1-Methyl-7-indolecarboxylic Acid;1-methylindole-7-carboxylic acid;MFCD09879957;1H-Indole-7-carboxylicacid, 1-methyl-;1-Methyl-7-indolecarboxylicAcid;SCHEMBL932002;DTXSID70593353;DWKIPLIDZYRILV-UHFFFAOYSA-N;AKOS006282358;AM803304;AS-31674;SY022489;1-Methyl-1H-indole-7-carboxylic acid,97%;CS-0038765;FT-0726779;EN300-150509;1-methyl-1H-indole-7-carboxylic acid, AldrichCPR;A882240;Z1198235800	175.063329	1.39337	missing	enammol	pluskal_enammol_5003_G3_id
JYHKRFNNNRNQIV-UHFFFAOYSA-N	JYHKRFNNNRNQIV	CCC1OCCCC1C(=O)O	CCC1OCCCC1C(=O)O	2-ethyloxane-3-carboxylic acid	2-ethyloxane-3-carboxylic acid;1512734-07-4;2-ethyloxane-3-carboxylicacid;AKOS017922049;EN300-157872;Z1318264671	158.094294	1.2762	missing	enammol	pluskal_enammol_5003_G3_id
YNZJJMDTAFCBGO-UHFFFAOYSA-N	YNZJJMDTAFCBGO	O=C(O)c1c(N2CCCCC2)nccc1	O=C(O)c1c(N2CCCCC2)nccc1	2-Piperidinonicotinic acid	2-Piperidinonicotinic acid;78253-61-9;2-piperidin-1-ylnicotinic acid;2-piperidin-1-ylpyridine-3-carboxylic acid;2-(piperidin-1-yl)pyridine-3-carboxylic acid;2-(Piperidin-1-yl)nicotinic acid;3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-3'-carboxylic acid;Oprea1_853419;F2192-0013;SCHEMBL11399275;2-(Piperidin-1-yl)nicotinicacid;DTXSID50383310;MFCD02181988;AKOS000214116;SB43162;2-piperidin-1-ylnicotinic acid, AldrichCPR;FT-0717076;EN300-40286;VU0494926-1;F79907;6Z-0233;Z71176766	206.105528	1.33478	positive	enammol	pluskal_enammol_5003_G3_id
XQVVJBMGDGMJQN-UHFFFAOYSA-N	XQVVJBMGDGMJQN	CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2	CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2	938001-67-3	938001-67-3;2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]butanoic acid;2-(3-(Trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)butanoic acid;2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]butanoic acid;MFCD08558460;2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]butanoic acid;BBL040765;STK351027;AKOS005167446;CS-0264486;EN300-92883;2-(3-(Trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)butanoicacid	262.092912	2.26217	both	enammol	pluskal_enammol_5003_G3_id
WNHDBSPODXLMRX-UHFFFAOYSA-N	WNHDBSPODXLMRX	O=C(O)c1ccc(N2CCCCC2=O)cc1	O=C(O)c1ccc(N2CCCCC2=O)cc1	4-(2-oxopiperidin-1-yl)benzoic acid	4-(2-oxopiperidin-1-yl)benzoic acid;175153-03-4;4-(2-Oxopiperidin-1-yl)benzoicacid;4-(2-oxo-piperidin-1-yl)benzoic acid;4-(2-oxo-piperidin-1-yl)-benzoic acid;Benzoic acid,4-(2-oxo-1-piperidinyl)-;4-(2-OXO-PIPERIDIN-1-YL)-BENZOICACID;SCHEMBL322211;DTXSID80426805;WNHDBSPODXLMRX-UHFFFAOYSA-N;MFCD04037157;AKOS000199605;4-(2-oxo-piperidin-1-yl) benzoic acid;BS-14055;Benzoic acid, 4-(2-oxo-1-piperidinyl)-;CS-0234948;EN300-15042;4-(2-oxopiperidin-1-yl)benzoic acid, AldrichCPR;J-513342;Z113655202	219.089543	1.46638	positive	enammol	pluskal_enammol_5003_G3_id
YAHLWSGIQJATGG-UHFFFAOYSA-N	YAHLWSGIQJATGG	O=C(O)C1(c2ccc(Cl)cc2)CC1	O=C(O)C1(c2ccc(Cl)cc2)CC1	1-(4-Chlorophenyl)cyclopropanecarboxylic acid	1-(4-Chlorophenyl)cyclopropanecarboxylic acid;72934-37-3;1-(4-CHLOROPHENYL)-1-CYCLOPROPANECARBOXYLIC ACID;1-(4-chlorophenyl)cyclopropane-1-carboxylic acid;CYCLOPROPANECARBOXYLIC ACID, 1-(4-CHLOROPHENYL)-;1-(p-Chlorophenyl)cyclopropanecarboxylic acid;MFCD00001289;EINECS 277-105-5;SCHEMBL75310;DTXSID10223228;AMY36993;NSC152142;STK735176;AKOS000120647;AB00132;CS-W010578;NSC 152142;NSC-152142;NCGC00338309-01;SY010680;TS-02785;BB 0217976;C2954;FT-0605850;1-(4chloro-phenyl)-cyclopropylcarboxylic acid;EN300-20990;1-(4-chloro-phenyl)-cyclopropylcarboxylic acid;1-(4-chlorophenyl) cyclopropanecarboxylic acid;1-(4-chlorophenyl)cyclo propanecarboxylic acid;1-(4-chlorophenyl)cyclopropane carboxylic acid;E10030;1-(4-chloro-phenyl)-cyclopropanecarboxylic acid;AB01330771-02;1-(4-chlorophenyl)-1-cyclopropane carboxylic acid;A837675;1-(4-CHLOROPHENYL)-1-CYCLOPROPANECARBOXYLICACID;Z104485910;InChI=1/C10H9ClO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13	196.029107	2.401490000000001	missing	enammol	pluskal_enammol_5003_G3_id
HXXDDZQNKIORGO-UHFFFAOYSA-N	HXXDDZQNKIORGO	O=C(O)Cc1c2ncccc2ccc1	O=C(O)Cc1c2ncccc2ccc1	Quinolin-8-yl-acetic acid	Quinolin-8-yl-acetic acid;152150-04-4;2-(QUINOLIN-8-YL)ACETIC ACID;quinolin-8-ylacetic acid;2-quinolin-8-ylacetic acid;(Quinolin-8-yl)acetic acid;Quinoline-8-acetic acid;SCHEMBL3711541;DTXSID80585421;HXXDDZQNKIORGO-UHFFFAOYSA-N;CGA15004;8-Quinolinylacetic acid, AldrichCPR;MFCD08691265;STL190846;AKOS000302055;CCG-354108;FS-2525;SB68244;s12155;NCGC00320321-01;BB 0260662;CS-0215577;FT-0678805;EN300-26267;AB01315342-02;A884037;Z221523762	187.063329	1.37877	positive	enammol	pluskal_enammol_5003_G3_id
CAWINOOCACWKDM-UHFFFAOYSA-N	CAWINOOCACWKDM	O=C(O)c1c2ncccc2c(Cl)cc1	O=C(O)c1c2ncccc2c(Cl)cc1	5-chloroquinoline-8-carboxylic acid	5-chloroquinoline-8-carboxylic acid;70585-49-8;DTXSID60588314;5-chloroquinoline-8-carboxylicacid;AC6658;MFCD09048580;AKOS000132163;SB69691;SY058526;CS-0246991;EN300-35208;A923440;F8880-6014;Z330920920	207.008706	2.10327	positive	enammol	pluskal_enammol_5003_G4_id
QZBDYCNMWXWQNV-UHFFFAOYSA-N	QZBDYCNMWXWQNV	CC(=O)N1CCc2ccccc2C1CC(=O)O	CC(=O)N1CCc2ccccc2C1CC(=O)O	53921-74-7	53921-74-7;(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid;2-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid;2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid;MFCD02323216;2-Acetyl-1,2,3,4-tetrahydro-1-isoquinolineacetic acid;2-Acetyl-1,2,3,4-tetrahydroisoquinoline-1-acetic acid;IFLab1_005625;Oprea1_199039;Oprea1_795678;MLS000661155;CHEMBL1735340;DTXSID80377888;HMS1427P15;HMS2678M07;STL528023;AKOS000118381;AKOS016039004;SDCCGMLS-0065217.P001;IDI1_011028;SMR000299560;CS-0234703;FT-0739949;EN300-14603;AF-399/40768846;J-507694;2-acetyl-1,2,3,4-tetrahydroisoquinoline-1acetic acid;Z104377984;(2-acetyl-1,2,3,4-tetrahydro-1-isoquinolinyl)acetic acid;1-(2-Acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid;2-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aceticacid;(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid, AldrichCPR	233.105193	1.49758	both	enammol	pluskal_enammol_5003_G4_id
PPIOIPPXESWTRF-UHFFFAOYSA-N	PPIOIPPXESWTRF	Cc1cc(C(=O)O)c(C)n1-c1nn(C)cc1	Cc1cc(C(=O)O)c(C)n1-c1nn(C)cc1	1179741-62-8	1179741-62-8;2,5-dimethyl-1-(1-methyl-1H-pyrazol-3-yl)-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1-(1-methylpyrazol-3-yl)pyrrole-3-carboxylic acid;CS-0245340;EN300-303379;2,5-dimethyl-1-(1-methyl-1H-pyrazol-3-yl)-1H-pyrrole-3-carboxylicacid	219.100777	1.1717	positive	enammol	pluskal_enammol_5003_G4_id
JJRBRDQMNYQRHA-UHFFFAOYSA-N	JJRBRDQMNYQRHA	O=C(O)c1nn(-c2ccccc2Cl)c(C2CC2)n1	O=C(O)c1nn(-c2ccccc2Cl)c(C2CC2)n1	1-(2-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxylic acid	1-(2-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxylic acid;1154372-57-2;1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid;AKOS009845462;CCG-320244;EN300-61405;Z445140118;1-(2-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxylicacid	263.046154	2.19687	positive	enammol	pluskal_enammol_5003_G4_id
QRANSYHQSVJLHX-UHFFFAOYSA-N	QRANSYHQSVJLHX	Cc1nn(C)c2c1cc(C(=O)O)s2	Cc1nn(C)c2c1cc(C(=O)O)s2	1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid	1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid;25252-46-4;1,3-dimethylthieno[2,3-c]pyrazole-5-carboxylic acid;1,3-Dimethyl-1H-thieno[2,3-c]-pyrazole-5-carboxylic acid;1H-Thieno[2,3-c]pyrazole-5-carboxylic acid, 1,3-dimethyl-;4fzj;SDCCGMLS-0066039.P001;SCHEMBL1520694;DTXSID70380169;QRANSYHQSVJLHX-UHFFFAOYSA-N;1H-Thieno[2,3-c]pyrazole-5-carboxylicacid, 1,3-dimethyl-;MFCD00126746;TD8159;AKOS001297894;CS-W015704;PS-4301;AC-28061;FT-0606684;EN300-26006;W-206942;Q27451477;Z220382864;1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid, AldrichCPR;0W1	196.030648	1.10358	both	enammol	pluskal_enammol_5003_G4_id
IXJNFLDKFVCUAN-UHFFFAOYSA-N	IXJNFLDKFVCUAN	COCC1(C(=O)O)CCCC1	COCC1(C(=O)O)CCCC1	220876-16-4	220876-16-4;1-(Methoxymethyl)cyclopentane-1-carboxylic acid;Cyclopentanecarboxylic acid, 1-(methoxymethyl)- (9CI);SCHEMBL1812027;DTXSID70665761;AKOS022468242;1-(methoxymethyl)cyclopentanecarboxylicacid;1-(methoxymethyl)cyclopentanecarboxylic acid;EN300-252338;Z1251362857	158.094294	1.2778	missing	enammol	pluskal_enammol_5003_G4_id
LNDWMQWLWGXEET-UHFFFAOYSA-N	LNDWMQWLWGXEET	O=C(O)Cc1ccc2[nH]ccc2c1	O=C(O)Cc1ccc2[nH]ccc2c1	2-(1H-INDOL-5-YL)ACETIC ACID	2-(1H-INDOL-5-YL)ACETIC ACID;34298-84-5;1H-indol-5-acetic acid;1H-Indole-5-acetic acid;MFCD09837609;5-indoleacetic acid;indole-5-acetic acid;5-carboxymethyl-indole;1H-indol-5-ylacetic acid;(1H-Indol-5-yl)acetic acid;SCHEMBL3400912;DTXSID60593382;LNDWMQWLWGXEET-UHFFFAOYSA-N;AKOS004122065;2-(1H-INDOL-5-YL)ACETICACID;SY145715;CS-0055752;FT-0720129;EN300-114962;F20651;Z1198233973	175.063329	1.31187	missing	enammol	pluskal_enammol_5003_G4_id
QBDSKOATHWHNOZ-UHFFFAOYSA-N	QBDSKOATHWHNOZ	Cc1cc(C(=O)O)nc2ccccc12	Cc1cc(C(=O)O)nc2ccccc12	4-methylquinoline-2-carboxylic acid	4-methylquinoline-2-carboxylic acid;40609-76-5;Lepidincarbonsaure;Oprea1_434373;Oprea1_549805;SCHEMBL2377166;DTXSID50353699;QBDSKOATHWHNOZ-UHFFFAOYSA-N;CCG-17655;MFCD02230093;AKOS000145500;SB67505;AM803860;AS-39466;BB 0259835;CS-0187043;FT-0692555;EN300-44310;4-Methyl-2-quinolinecarboxylic acid, AldrichCPR;SR-01000451360;SR-01000451360-1;Z57289373;F0911-1636	187.063329	1.70358	positive	enammol	pluskal_enammol_5003_G4_id
MXFQICNDYJIRNM-UHFFFAOYSA-N	MXFQICNDYJIRNM	O=C(O)C1CCCN(c2c3ccsc3ncn2)C1	O=C(O)C1CCCN(c2c3ccsc3ncn2)C1	771509-89-8	771509-89-8;1-(Thieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid;1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid;1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid;AKOS008965609;EN300-91150;SR-01000057258;SR-01000057258-1;Z56327331	263.072848	1.18327	both	enammol	pluskal_enammol_5003_G5_id
GGHKFVNCVUIGRP-UHFFFAOYSA-N	GGHKFVNCVUIGRP	O=C(O)c1c2ncccc2cc(Cl)c1	O=C(O)c1c2ncccc2cc(Cl)c1	6-chloroquinoline-8-carboxylic acid	6-chloroquinoline-8-carboxylic acid;6456-78-6;6-Chloro-8-quinolinecarboxylic acid;8-Quinolinecarboxylic acid, 6-chloro-;6-Chloro-quinoline-8-carboxylic acid;MFCD02752433;CCRIS 6957;6-Chloro-8-quinolinecarboxylic;6-Chloroquinoline-8-carboxylicacid;9PP5MQZ3Z5;SCHEMBL744645;DTXSID20214824;AKOS000129642;AC-9590;CS-W022492;FS-2968;SB71533;SY107507;FT-0664943;EN300-51380;A26315;J-518665;Z364003330	207.008706	2.10327	positive	enammol	pluskal_enammol_5003_G5_id
DJQOGNYSBOIJKE-UHFFFAOYSA-N	DJQOGNYSBOIJKE	Cn1ccc2c1cc(C(=O)O)cc2	Cn1ccc2c1cc(C(=O)O)cc2	1-methyl-1H-indole-6-carboxylic acid	1-methyl-1H-indole-6-carboxylic acid;202745-73-1;1-methylindole-6-carboxylic acid;1H-Indole-6-carboxylic acid, 1-methyl-;1-Methyl-6-indolecarboxylic Acid;MFCD08690250;SCHEMBL233322;F2191-0007;DTXSID40600301;DJQOGNYSBOIJKE-UHFFFAOYSA-N;1-methyl-1H-indole-6-carboxylicacid;BBL011817;STK802561;1-Methyl-IH-indole-6-carboxylic acid;AKOS005174480;1H-Indole-6-carboxylicacid,1-methyl-;AB92307;PS-4122;AM807238;BL003387;SY022482;BB 0262283;CS-0135275;FT-0683821;EN300-151126;1-methyl-1H-indole-6-carboxylic acid, AldrichCPR;A849051;W-206495	175.063329	1.39337	missing	enammol	pluskal_enammol_5003_G5_id
JYXWUWXJDMWTMS-UHFFFAOYSA-N	JYXWUWXJDMWTMS	O=C(O)C1CCc2c(cc(F)cc2)O1	O=C(O)C1CCc2c(cc(F)cc2)O1	944904-25-0	944904-25-0;7-FLUORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID;7-FLUOROCHROMAN-2-CARBOXYLIC ACID;7-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;AKOS006304101;AB56697;7-FLUOROCHROMAN-2-CARBOXYLICACID;EN300-224838;Z1198276223	196.053572	1.08678	negative	enammol	pluskal_enammol_5003_G5_id
PSOVSGGWCPIFAD-UHFFFAOYSA-N	PSOVSGGWCPIFAD	CC(C)(C)c1nnc2ccc(C(=O)O)cn12	CC(C)(C)c1nnc2ccc(C(=O)O)cn12	1250541-35-5	1250541-35-5;3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;3-(tert-Butyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;AKOS011674961;KS-7812;CS-0234273;EN300-140367;Z979739090;3-(tert-Butyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylicacid	219.100777	1.4013699999999998	both	enammol	pluskal_enammol_5003_G5_id
KAWNRNMMEKTYGM-UHFFFAOYSA-N	KAWNRNMMEKTYGM	COC1CCCC(C(=O)O)C1	COC1CCCC(C(=O)O)C1	3-methoxycyclohexanecarboxylic acid	3-methoxycyclohexanecarboxylic acid;99799-10-7;3-methoxycyclohexane-1-carboxylic Acid;Cyclohexanecarboxylic acid, 3-methoxy-;cis-3-Methoxycyclohexanecarboxylic acid;3-METHOXYCYCLOHEXANECARBOXYLICACID;SCHEMBL504043;3-methoxycyclohexylcarboxylic acid;DTXSID10395252;KAWNRNMMEKTYGM-UHFFFAOYSA-N;STR05443;ZDA79910;3-Methoxy-cyclohexanecarboxylic acid;MFCD00074991;AKOS009157097;AB86141;FT-0733434;EN300-139561;Z1192182025	158.094294	1.2762	missing	enammol	pluskal_enammol_5003_G5_id
AMLWTBLPEFDQOU-NKWVEPMBSA-N	AMLWTBLPEFDQOU	COC1CC(C(=O)O)N(C(C)=O)C1	CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1	(2R,4S)-1-acetyl-4-methoxypyrrolidine-2-carboxylic acid	(2R,4S)-1-acetyl-4-methoxypyrrolidine-2-carboxylic acid;1807885-24-0;AKOS026745327;EN300-158272;(2R,4S)-1-acetyl-4-methoxypyrrolidine-2-carboxylicacid;Z1753047959	187.084458	-0.2932000000000001	both	enammol	pluskal_enammol_5003_G5_id
KBBGVLJOPVWVFH-UHFFFAOYSA-N	KBBGVLJOPVWVFH	CC1(C(=O)O)CCCN1C(=O)c1ccccc1	CC1(C(=O)O)CCCN1C(=O)c1ccccc1	1-benzoyl-2-methylpyrrolidine-2-carboxylic acid	1-benzoyl-2-methylpyrrolidine-2-carboxylic acid;137870-76-9;(S)-1-Benzoyl-2-methylpyrrolidine-2-carboxylic acid;SCHEMBL15665034;Proline,  1-benzoyl-2-methyl-;AKOS012974045;CS-0259033;EN300-72124;Z1147171478	233.105193	1.71119	positive	enammol	pluskal_enammol_5003_G5_id
WKILSRYNRQGRMA-UHFFFAOYSA-N	WKILSRYNRQGRMA	COC1CCC(C(=O)O)CC1	COC1CCC(C(=O)O)CC1	4-METHOXYCYCLOHEXANECARBOXYLIC ACID	4-METHOXYCYCLOHEXANECARBOXYLIC ACID;95233-12-8;73873-61-7;trans-4-methoxycyclohexanecarboxylic acid;4-methoxycyclohexane-1-carboxylic Acid;73873-59-3;cis-4-methoxycyclohexane-1-carboxylic acid;trans-4-methoxycyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 4-methoxy-;(1s,4s)-4-Methoxycyclohexane-1-carboxylic acid;MFCD00074992;MFCD20488929;Trans-4-methoxycyclohexane carboxylic acid;Cyclohexanecarboxylic acid, 4-methoxy-, trans-;4-methoxy-cyclohexanecarboxylic acid;Cyclohexanecarboxylic acid, 4-methoxy-, cis-;4-Methoxycyclohexanoic acid;SCHEMBL322695;SCHEMBL1979948;SCHEMBL2444574;SCHEMBL13088445;SCHEMBL19501517;SCHEMBL22861392;WKILSRYNRQGRMA-KNVOCYPGSA-N;WKILSRYNRQGRMA-LJGSYFOKSA-N;4-methoxycylcohexanecarboxylic acid;DTXSID801347396;4-methoxycyclohexane carboxylic acid;AMY35736;VDA23312;YCA87359;YCA87361;Cyclohexanecarboxylicacid,4-methoxy-;4-methoxy-cyclohexane carboxylic acid;MFCD27928131;AKOS015894344;AKOS025396091;AKOS027336855;cis-4-methoxycyclohexanecarboxylic acid;DS-8521;SB15660;SB15661;SB15662;AS-52811;SY042447;SY099517;TS-02102;CS-0043916;CS-0049674;CS-0054432;FT-0646765;FT-0731100;EN300-107566;P10061;P12782;P15709;rac-(1s,4s)-4-methoxycyclohexane-1-carboxylic;(1r,4r)-4-methoxycyclohexane-1-carboxylic acid;EN300-6770515;EN300-6770565;rel-(1S,4S)-4-Methoxycyclohexanecarboxylic acid;Z607808400	158.094294	1.2762	missing	enammol	pluskal_enammol_5003_G6_id
RQMVCWNYLUTZAJ-UHFFFAOYSA-N	RQMVCWNYLUTZAJ	CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O	CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O	1502077-61-3	1502077-61-3;3-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-1-yl)-2-hydroxy-2-methylpropanoic acid;3-(3,3-DIMETHYL-2-OXOINDOL-1-YL)-2-HYDROXY-2-METHYLPROPANOIC ACID;CKC07761;MFCD24842444;AKOS019063675;BS-12443;EN300-180494;3-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-1-yl)-2-hydroxy-2-methylpropanoicacid	263.115758	0.7110800000000002	both	enammol	pluskal_enammol_5003_G6_id
UFBUQALMQUCGQA-UHFFFAOYSA-N	UFBUQALMQUCGQA	O=C(O)c1cc(-c2cc(F)ccc2)no1	O=C(O)c1cc(-c2cc(F)ccc2)no1	3-(3-fluorophenyl)isoxazole-5-carboxylic acid	3-(3-fluorophenyl)isoxazole-5-carboxylic acid;883541-40-0;3-(3-Fluoro-phenyl)-isoxazole-5-carboxylic acid;3-(3-fluorophenyl)-1,2-oxazole-5-carboxylic acid;MFCD06805562;3-(3-FLUOROPHENYL)-5-ISOXAZOLECARBOXYLIC ACID;SCHEMBL212114;UFBUQALMQUCGQA-UHFFFAOYSA-N;DTXSID901254354;BBL040324;STK350174;AKOS000302057;NCGC00336466-01;LS-03314;CS-0247442;3-(3-fluorophenyl)isoxazole-5-carboxylicacid;EN300-36618;AB01330961-02;A916168;Z367654544	207.033171	1.74417	negative	enammol	pluskal_enammol_5003_G6_id
CKOGPKPHDCYLTR-UHFFFAOYSA-N	CKOGPKPHDCYLTR	CC(=O)N1CCCC(O)(C(=O)O)C1	CC(=O)N1CCCC(O)(C(=O)O)C1	1-acetyl-3-hydroxypiperidine-3-carboxylic acid	1-acetyl-3-hydroxypiperidine-3-carboxylic acid;1779359-88-4;AKOS022703300;1-acetyl-3-hydroxypiperidine-3-carboxylicacid;EN300-210552	187.084458	-0.5556000000000003	both	enammol	pluskal_enammol_5003_G6_id
IJMJLAWKVGWSMG-UHFFFAOYSA-N	IJMJLAWKVGWSMG	CC(CC(=O)O)N1CCCc2ccccc21	CC(CC(=O)O)N1CCCc2ccccc21	3-(1,2,3,4-tetrahydroquinolin-1-yl)butanoic acid	3-(1,2,3,4-tetrahydroquinolin-1-yl)butanoic acid;1153828-45-5;3-(3,4-dihydro-2H-quinolin-1-yl)butanoic acid;AKOS008135401;EN300-84503;3-(1,2,3,4-tetrahydroquinolin-1-yl)butanoicacid;Z431539910	219.125929	1.86708	positive	enammol	pluskal_enammol_5003_G6_id
BHFYJMNOBRLYSC-UHFFFAOYSA-N	BHFYJMNOBRLYSC	Cc1c(C(=O)O)c2ccccc2[nH]1	Cc1c(C(=O)O)c2ccccc2[nH]1	2-Methyl-1H-indole-3-carboxylic acid	2-Methyl-1H-indole-3-carboxylic acid;63176-44-3;2-METHYL-1H-INDOLE-3-CARBOXYLICACID;2-methylindole-3-carboxylic acid;2-Methylindol-3-carbonsaure;SCHEMBL570154;2-methylindole-3-carboxilic acid;DTXSID50390226;BHFYJMNOBRLYSC-UHFFFAOYSA-N;MFCD06203279;STK500484;AKOS000211824;NCGC00335341-01;AS-18461;BB 0254002;CS-0045040;FT-0677721;EN300-23100;W16963;AB01328350-02;2-Methyl-1H-indole-3-carboxylic acid, AldrichCPR;J-509908;Z147652322	175.063329	1.63668	negative	enammol	pluskal_enammol_5003_G6_id
BVUJBJCCSDLXPU-UHFFFAOYSA-N	BVUJBJCCSDLXPU	O=C(O)C1CCCN(C(=O)c2ccccc2)C1	O=C(O)C1CCCN(C(=O)c2ccccc2)C1	1-Benzoylpiperidine-3-carboxylic acid	1-Benzoylpiperidine-3-carboxylic acid;13850-76-5;1-benzoyl-3-piperidinecarboxylic acid;3-Piperidinecarboxylic acid, 1-benzoyl-;ChemDiv2_000928;Oprea1_741423;Oprea1_855590;SCHEMBL1520334;DTXSID00389680;HMS1371K04;1-Benzoylpiperidine-3-carboxylicacid;MFCD01856779;STK501949;AKOS000133360;AKOS016037668;1-benzoyl-3-piperidine carboxylic acid;LS-02684;CS-0445635;EU-0009698;EN300-73037;1-(phenylcarbonyl)piperidine-3-carboxylic acid;F78666;SR-01000477685;SR-01000477685-1;Z85893820	233.105193	1.56869	both	enammol	pluskal_enammol_5003_G6_id
FWDPMQNMDHRTTM-UHFFFAOYSA-N	FWDPMQNMDHRTTM	O=C(O)C1(Oc2ccccc2F)CC1	O=C(O)C1(Oc2ccccc2F)CC1	1-(2-Fluorophenoxy)cyclopropanecarboxylic acid	1-(2-Fluorophenoxy)cyclopropanecarboxylic acid;1399659-67-6;1-(2-fluorophenoxy)cyclopropane-1-carboxylic acid;1-(2-Fluoro-phenoxy)-cyclopropanecarboxylic acid;MFCD22420874;AKOS023673666;AB90325;1-(2-Fluorophenoxy)cyclopropanecarboxylicacid;CS-0238703;EN300-199640	196.053572	1.35929	negative	enammol	pluskal_enammol_5003_G6_id
TUXYFJUEAARJQQ-UHFFFAOYSA-N	TUXYFJUEAARJQQ	Cc1cc(C(=O)O)nn1C(F)F	Cc1cc(C(=O)O)nn1C(F)F	1-(difluoromethyl)-5-methyl-1H-pyrazole-3-carboxylic acid	1-(difluoromethyl)-5-methyl-1H-pyrazole-3-carboxylic acid;1004643-64-4;1-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid;1-(difluoromethyl)-5-methyl-pyrazole-3-carboxylic Acid;MFCD04970128;1H-Pyrazole-3-carboxylic acid, 1-(difluoromethyl)-5-methyl-;DTXSID301197100;BBL038581;STK312278;AKOS000310593;CS-W020728;SB85459;CS-13270;SY069604;EN300-83728;S10059;Z1198164965;1-(difluoromethyl)-5-methyl-1H-pyrazole-3-carboxylicacid	176.039734	1.1754	negative	enammol	pluskal_enammol_5003_G7_id
QFDHWPOPCNNAOI-UHFFFAOYSA-N	QFDHWPOPCNNAOI	Cc1c(C(=O)O)sc(-c2ccccn2)n1	Cc1c(C(=O)O)sc(-c2ccccn2)n1	34418-48-9	34418-48-9;4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid;2-(2-Pyridyl)-4-methylthiazole-5-carboxylic acid;4-Methyl-2-(pyridin-2-yl)thiazole-5-carboxylic acid;2-(2-Pyridyl)-4-methyl-thiazole-5-Carboxylic Acid;4-Methyl-2-(Pyridin-2-Yl)-1,3-Thiazole-5-Carboxylic Acid;5-Thiazolecarboxylic acid, 4-methyl-2-(2-pyridyl)-;4-Methyl-2-pyridin-2-yl-thiazole-5-carboxylic acid;MFCD01316364;4-Methyl-2-(2-pyridinyl)-5-thiazolecarboxylic acid;4-Methyl-2-(2-pyridyl)-5-thiazolecarboxylic acid;Oprea1_650936;MLS000716739;SCHEMBL596082;4-Methyl-2-(pyridin-2-yl)thiazole-5-carboxylicacid;CHEMBL1600925;4-methyl-2-(2-pyridinyl)-1,3-thiazole-5-carboxylic acid;DTXSID50187991;HMS2655G20;BBL009920;STK711087;AKOS000273783;2G-307S;NCGC00245438-01;PD021262;SMR000278256;CS-0064247;FT-0678828;EN300-14267;F13735;A874982;J-019593;J-515704;Z99599550;2-(2-Pyridyl)-4-methylthiazole-5-carboxylic acid, 96%;F3249-0138	220.030648	1.7222799999999998	both	enammol	pluskal_enammol_5003_G7_id
NUZLYZNATGMPOK-CABZTGNLSA-N	NUZLYZNATGMPOK	Cc1c(C2C(C(=O)O)CC(=O)N2C2CC2)cnn1C	Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C	1969288-56-9	1969288-56-9;(2S,3S)-1-cyclopropyl-2-(1,5-dimethyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid;(2S,3S)-1-cyclopropyl-2-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid;rac-(2R,3R)-1-cyclopropyl-2-(1,5-dimethyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid, trans;AKOS034813992;EN300-303739;Z2523726489;rac-(2R,3R)-1-cyclopropyl-2-(1,5-dimethyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid	263.126991	0.7556999999999996	both	enammol	pluskal_enammol_5003_G7_id
OFWUBERMKPVMCT-UHFFFAOYSA-N	OFWUBERMKPVMCT	O=C(O)c1noc(-c2ccc(F)cc2)c1	O=C(O)c1noc(-c2ccc(F)cc2)c1	33282-24-5	33282-24-5;5-(4-fluorophenyl)isoxazole-3-carboxylic acid;5-(4-Fluoro-phenyl)-isoxazole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-oxazole-3-carboxylic acid;5-(4-fluorophenyl)-3-isoxazolecarboxylic acid;MFCD04969899;5(4-fluorophenyl)isoxazole-3-carboxylic acid;5-(4-fluorophenyl)-isoxazole-3-carboxylic acid;TimTec1_008201;SCHEMBL72428;OFWUBERMKPVMCT-UHFFFAOYSA-N;HMS1557E17;BBL030291;STK349642;AKOS000145979;AB20881;CCG-151070;NCGC00339699-01;VS-09723;BB 0243396;FT-0678743;EN300-83720;5(4-fluorophenyl)-isoxazole-3-carboxylic acid;5-(4-fluorophenyl)oxazol-3-ium-3-carboxylate;5-(4-fluoro-phenyl)isoxazole-3-carboxylic acid;AB01332076-02;A821707;J-019128;F1984-0191	207.033171	1.7441699999999998	missing	enammol	pluskal_enammol_5003_G7_id
HPJMPDRAOPTWDC-UHFFFAOYSA-N	HPJMPDRAOPTWDC	O=C(O)c1ccc(CN2CCCCC2=O)cc1	O=C(O)c1ccc(CN2CCCCC2=O)cc1	4-[(2-oxopiperidin-1-yl)methyl]benzoic acid	4-[(2-oxopiperidin-1-yl)methyl]benzoic acid;21172-65-6;SCHEMBL1254047;HPJMPDRAOPTWDC-UHFFFAOYSA-N;4-(2-oxopiperidinomethyl)benzoic acid;AKOS009245010;4-[(2-oxopiperidino)methyl]benzoic acid;4-[(2-oxopiperidin-1-yl)methyl]benzoicacid;CS-0247659;EN300-37138;Z354005208	233.105193	1.78788	positive	enammol	pluskal_enammol_5003_G7_id
OSJRHIPIBCOBCT-UHFFFAOYSA-N	OSJRHIPIBCOBCT	COC1(C(=O)O)CCCCC1	COC1(C(=O)O)CCCCC1	1-methoxycyclohexane-1-carboxylic Acid	1-methoxycyclohexane-1-carboxylic Acid;50421-27-7;1-Methoxycyclohexanecarboxylic acid;MFCD14635185;SCHEMBL19233;methoxycyclohexane carboxylic acid;OSJRHIPIBCOBCT-UHFFFAOYSA-N;1-methoxycyclohexane-1-carboxylicAcid;AKOS017417826;BS-43085;SY154540;CS-0183818;D79224;EN300-139440;F8880-4762;Z803492292	158.094294	1.4203	missing	enammol	pluskal_enammol_5003_G7_id
CDUSPKFHAVQVRQ-UHFFFAOYSA-N	CDUSPKFHAVQVRQ	O=C(O)Cc1c(Cl)cc(F)cc1	O=C(O)Cc1c(Cl)cc(F)cc1	2-Chloro-4-fluorophenylacetic acid	2-Chloro-4-fluorophenylacetic acid;177985-32-9;2-(2-chloro-4-fluorophenyl)acetic acid;(2-chloro-4-fluorophenyl)acetic acid;Benzeneacetic acid, 2-chloro-4-fluoro-;MFCD00236028;SCHEMBL1699587;DTXSID90369350;2-Chloro-4-fluorophenylaceticacid;CDUSPKFHAVQVRQ-UHFFFAOYSA-N;2-Chloro-4-fluorobenzeneacetic acid;BBL021906;CL8960;STK894623;AKOS000157663;2-(2-chloro-4-fluorophenyl)aceticacid;AM62255;(2-chloro-4-fluoro-phenyl)-acetic acid;NCGC00337425-01;AC-26166;SY014032;TS-02659;CS-0020087;FT-0611772;A22040;EN300-112008;AB01330563-02;J-011350;Z285184620	188.004035	2.0514900000000003	missing	enammol	pluskal_enammol_5003_G7_id
ZNJANLXCXMVFFI-UHFFFAOYSA-N	ZNJANLXCXMVFFI	O=C(O)C1CCc2c(ccc(F)c2)O1	O=C(O)C1CCc2c(ccc(F)c2)O1	99199-60-7	"99199-60-7;6-FLUOROCHROMANE-2-CARBOXYLIC ACID;6-FLUOROCHROMAN-2-CARBOXYLIC ACID;129050-20-0;6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;6-Fluoro-3,4-dihydro-2H-benzopyran-2-carboxylic acid;rac-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic Acid;6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;MFCD07778357;EC 619-405-4;Fluorochroman-2-carboxylic acid;2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 6-FLUORO-3,4-DIHYDRO-;MFCD09955074;(S)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;SCHEMBL908153;6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxyloc acid;SCHEMBL13925775;ZNJANLXCXMVFFI-UHFFFAOYSA-N;DTXSID501209426;BCP12984;BCP20239;6-Fluoro Chroman-2-Carboxylic Acid;BBL103477;STL557287;6-fluoroisochromane-1-carboxylic acid;AKOS006285655;AB42419;AC-1224;AC-8777;CS-W018978;FS-2594;SB47826;SY051310;SY344724;AM20050035;F1086;FT-0652129;FT-0655502;EN300-100683;A805898;A845979;6-fluoro-3,4-dihydro-2h-chroman-2-carboxylic acid;6-fluoro-3,4-dihydro-2H-chromen-2-carboxylic acid;W-204184;(S)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2alpha-carboxylic acid;""6-Fluoro-3,4-dihydro-2H-benzopyran-2-carboxylic acid;6-Fluorochroman-2-carboxylic acid"""	196.053572	1.08678	negative	enammol	pluskal_enammol_5003_G7_id
CTTXMUZEFPPHGD-UHFFFAOYSA-N	CTTXMUZEFPPHGD	Cn1ncc(C(=O)O)c1C(F)F	Cn1ncc(C(=O)O)c1C(F)F	5-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid	5-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid;1204298-65-6;5-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;5-difluoromethyl-1-methyl-1h-pyrazole-4-carboxylic acid;SCHEMBL713246;DTXSID60679099;MFCD12827721;STL584006;AKOS012187968;CS-W007116;DS-6922;SB21897;AC-28859;EN300-66591;5-difluoromethyl-1-methylpyrazole-4-carboxylic acid;J-516337;Z1033285290;5-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylicacid	176.039734	0.94648	negative	enammol	pluskal_enammol_5003_G8_id
MBBSCHJVFUXVCV-UHFFFAOYSA-N	MBBSCHJVFUXVCV	Cn1c(C(=O)O)c2CCCCn2c1=O	Cn1c(C(=O)O)c2CCCCn2c1=O	2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid	2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid;1820641-84-6;2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid;AKOS033813827;EN300-221156;Z2234185679;2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylicacid	196.084792	1.0117699999999998	positive	enammol	pluskal_enammol_5003_G8_id
XYGZRKXUXAMXOE-CABZTGNLSA-N	XYGZRKXUXAMXOE	Cn1cncc1C1C(C(=O)O)CCC(=O)N1C1CC1	Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1	1909288-76-1	1909288-76-1;rac-(2R,3R)-1-cyclopropyl-2-(1-methyl-1H-imidazol-5-yl)-6-oxopiperidine-3-carboxylic acid, trans;(2S,3S)-1-cyclopropyl-2-(1-methyl-1H-imidazol-5-yl)-6-oxopiperidine-3-carboxylic acid;(2S,3S)-1-cyclopropyl-2-(3-methylimidazol-4-yl)-6-oxopiperidine-3-carboxylic acid;AKOS034821372;EN300-266367;Z2311273905;rac-(2R,3R)-1-cyclopropyl-2-(1-methyl-1H-imidazol-5-yl)-6-oxopiperidine-3-carboxylic acid	263.126991	0.8920899999999996	both	enammol	pluskal_enammol_5003_G8_id
QOHPGWDUUQCBAG-UHFFFAOYSA-N	QOHPGWDUUQCBAG	COC1CCCCC1C(=O)O	COC1CCCCC1C(=O)O	2-methoxycyclohexane-1-carboxylic acid	2-methoxycyclohexane-1-carboxylic acid;13702-44-8;2-Methoxycyclohexanecarboxylic Acid;SCHEMBL8072246;2-methoxycyclohexane-1-carboxylicacid;AKOS022477670;EN300-160656;Z1080715176	158.094294	1.2762	missing	enammol	pluskal_enammol_5003_G8_id
CQHQRANYGPPLRE-UHFFFAOYSA-N	CQHQRANYGPPLRE	O=C(O)C(c1ccccc1)N1CCCCC1=O	O=C(O)C(c1ccccc1)N1CCCCC1=O	2-(2-oxopiperidin-1-yl)-2-phenylacetic acid	2-(2-oxopiperidin-1-yl)-2-phenylacetic acid;396129-93-4;1-Piperidineacetic  acid,  2-oxo--alpha--phenyl-;DTXSID201282655;AKOS008113888;(2-Oxo-1-piperidinyl)(phenyl)acetic acid;2-Oxo-alpha-phenyl-1-piperidineacetic acid;2-(2-oxopiperidin-1-yl)-2-phenylaceticacid;CS-0257674;EN300-67550;Z354005202	233.105193	1.77009	both	enammol	pluskal_enammol_5003_G8_id
LBGHWXGWKTZILK-UHFFFAOYSA-N	LBGHWXGWKTZILK	O=C(O)Cc1c(F)c(Cl)ccc1	O=C(O)Cc1c(F)c(Cl)ccc1	261762-96-3	261762-96-3;3-Chloro-2-fluorophenylacetic acid;2-(3-chloro-2-fluorophenyl)acetic acid;MFCD01631554;(3-chloro-2-fluorophenyl)acetic acid;benzeneacetic acid, 3-chloro-2-fluoro-;2-(3-Chloro-2-fluorophenyl)aceticacid;SCHEMBL867945;DTXSID30378668;LBGHWXGWKTZILK-UHFFFAOYSA-N;2-Fluoro-3-Chlorophenylacetic Acid;AKOS005258505;CS-W016771;DS-5022;(3-Chloro-2-fluoro-phenyl)-acetic acid;2-(3-chloro-2-fluorophenyl) acetic acid;AM808196;SY035509;FT-0653250;3-chloro-2-fluorophenylacetic acid, AldrichCPR;EN300-159890;A818272	188.004035	2.0514900000000003	missing	enammol	pluskal_enammol_5003_G8_id
GVNODPPFELQGRH-UHFFFAOYSA-N	GVNODPPFELQGRH	O=C(O)Cc1csc(-c2ccccn2)n1	O=C(O)Cc1csc(-c2ccccn2)n1	34272-68-9	34272-68-9;2-(2-(pyridin-2-yl)thiazol-4-yl)acetic acid;(2-Pyridin-2-yl-thiazol-4-yl)-acetic acid;2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetic acid;4-Thiazoleacetic acid, 2-(2-pyridyl)-;(2-pyridin-2-yl-1,3-thiazol-4-yl)acetic acid;MFCD01681558;2-[2-(pyridin-2-yl)-1,3-thiazol-4-yl]acetic acid;[2-(pyridin-2-yl)-1,3-thiazol-4-yl]acetic acid;2-(2-Pyridyl)-4-thiazolacetic acid;SCHEMBL19327449;DTXSID00187840;BBL010861;STK642681;AKOS000302853;WAY-634932;VS-02714;2-(2-(pyridin-2-yl)thiazol-4-yl)aceticacid;EN300-04018;A875040;J-500898;BRD-K74553243-001-01-9;Z85917495;F3284-7837;(2-pyridin-2-yl-1,3-thiazol-4-yl)acetic acid, AldrichCPR;2-[2-(2-PYRIDYL)-1,3-THIAZOL-4-YL]ACETIC ACID	220.030648	1.39747	positive	enammol	pluskal_enammol_5003_G8_id
PLKBCEKRBXOTJA-UHFFFAOYSA-N	PLKBCEKRBXOTJA	O=C(O)c1c(-c2cc(F)ccc2)ocn1	O=C(O)c1c(-c2cc(F)ccc2)ocn1	1083401-22-2	1083401-22-2;5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid;5-(3-FLUORO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID;5-(3-Fluorophenyl)oxazole-4-carboxylic acid;SCHEMBL1167520;DTXSID30712422;PLKBCEKRBXOTJA-UHFFFAOYSA-N;MFCD07376193;AKOS010901336;AS-38433;5-(3-Fluorophenyl)oxazole-4-carboxylicacid;CS-0217863;EN300-90630;F8889-8379;Z838909206	207.033171	1.74417	missing	enammol	pluskal_enammol_5003_G8_id
CVISNZAZYIATQM-UHFFFAOYSA-N	CVISNZAZYIATQM	Cc1ccccc1N1CC(C(=O)O)CCC1=O	Cc1ccccc1N1CC(C(=O)O)CCC1=O	1-(2-methylphenyl)-6-oxopiperidine-3-carboxylic acid	1-(2-methylphenyl)-6-oxopiperidine-3-carboxylic acid;1273930-85-0;AKOS006069102;EN300-124666;1-(2-methylphenyl)-6-oxopiperidine-3-carboxylicacid;Z972810300	233.105193	1.3873000000000002	both	enammol	pluskal_enammol_5003_G9_id
ZYGWUDJUJQNWHC-UHFFFAOYSA-N	ZYGWUDJUJQNWHC	O=C(O)c1c(-c2ccccc2F)onc1	O=C(O)c1c(-c2ccccc2F)onc1	5-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid	5-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid;887408-23-3;5-(2-fluorophenyl)isoxazole-4-carboxylic acid;SCHEMBL3171621;DTXSID50628516;ZYGWUDJUJQNWHC-UHFFFAOYSA-N;AKOS017560516;CS-0238362;EN300-193729;5-(2-fluorophenyl)-1,2-oxazole-4-carboxylicacid;Z1474207688	207.033171	1.7441699999999998	negative	enammol	pluskal_enammol_5003_G9_id
QWRIRBUKLBWVNF-UHFFFAOYSA-N	QWRIRBUKLBWVNF	COc1c(C(=O)O)ccc(C(F)(F)F)c1	COc1c(C(=O)O)ccc(C(F)(F)F)c1	2-methoxy-4-(trifluoromethyl)benzoic acid	2-methoxy-4-(trifluoromethyl)benzoic acid;448-36-2;MFCD04115976;BENZOIC ACID, 2-METHOXY-4-(TRIFLUOROMETHYL)-;2-Methoxy-4-trifluoromethyl-benzoic acid;SCHEMBL422034;DTXSID00395100;STK664783;AKOS003389117;AB20647;PS-6631;2-methoxy-4-(trifluoromethyl)benzoicacid;SY105145;2-methoxy-4-(trifluoromethyl) benzoic acid;4-(trifluoromethyl)-2-methoxy-benzoic acid;CS-0094403;D75549;EN300-111849;A846860;Z1436232748	220.034729	1.84037	negative	enammol	pluskal_enammol_5003_G9_id
LFXJCALGZMNDHA-UHFFFAOYSA-N	LFXJCALGZMNDHA	COc1c(F)ccc(F)c1C(=O)O	COc1c(F)ccc(F)c1C(=O)O	3,6-Difluoro-2-methoxybenzoic acid	3,6-Difluoro-2-methoxybenzoic acid;887267-03-0;SCHEMBL12470199;DTXSID00582376;LFXJCALGZMNDHA-UHFFFAOYSA-N;3,6-Difluoro-2-methoxybenzoicacid;MFCD08275290;AKOS006345787;PS-8446;CS-0196051;E90121;EN300-105296;A861539;Z1201624530	188.0285	1.15448	missing	enammol	pluskal_enammol_5003_G9_id
RNTYTQILDXWFLQ-UHFFFAOYSA-N	RNTYTQILDXWFLQ	Cc1cc2c(cc1)oc(C(=O)O)c2	Cc1cc2c(cc1)oc(C(=O)O)c2	5-Methylbenzofuran-2-carboxylic acid	5-Methylbenzofuran-2-carboxylic acid;10242-09-8;5-methyl-1-benzofuran-2-carboxylic acid;5-Methyl-benzofuran-2-carboxylic acid;MFCD03167985;5-methylbenzo[b]furan-2-carboxylic acid;5-METHYL-2-BENZOFURANCARBOXYLIC ACID;5-Methyl-2-carboxybenzofuran;SCHEMBL702631;DTXSID60359021;RNTYTQILDXWFLQ-UHFFFAOYSA-N;5-Methylbenzofuran-2-carboxylicacid;STK318148;AKOS000103624;MB02658;AS-44006;SY045639;CS-0062601;FT-0753254;EN300-52069;2-BENZOFURANCARBOXYLIC ACID, 5-METHYL-;A896805;AN-698/40860212;5-methyl-1-benzofuran-2-carboxylic acid, AldrichCPR;F2147-0274;Z274568060	176.047344	1.90158	missing	enammol	pluskal_enammol_5003_G9_id
CLCAVUAOBMQZRF-UHFFFAOYSA-N	CLCAVUAOBMQZRF	CCC1(C(=O)O)CCOCC1	CCC1(C(=O)O)CCOCC1	4-ethyloxane-4-carboxylic acid	4-ethyloxane-4-carboxylic acid;1158759-88-6;4-Ethyltetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL5546369;AKOS012202107;KS-7460;SB15434;4-Ethyltetrahydro-2H-pyran-4-carboxylicacid;CS-0441440;EN300-128314;Z1037344038	158.094294	1.2778	missing	enammol	pluskal_enammol_5003_G9_id
IDIIPFGIBWQHHX-UHFFFAOYSA-N	IDIIPFGIBWQHHX	Cc1nn(C2CCOC2)cc1C(=O)O	Cc1nn(C2CCOC2)cc1C(=O)O	1341513-43-6	1341513-43-6;3-methyl-1-(oxolan-3-yl)-1H-pyrazole-4-carboxylic acid;3-Methyl-1-(tetrahydrofuran-3-yl)-1H-pyrazole-4-carboxylic acid;3-methyl-1-(oxolan-3-yl)pyrazole-4-carboxylic acid;MFCD20330738;AKOS013771503;AS-35537;EN300-122747;Z1229992203;3-Methyl-1-(tetrahydrofuran-3-yl)-1H-pyrazole-4-carboxylicacid	196.084792	0.7417	positive	enammol	pluskal_enammol_5003_G9_id
NPNXGLHTMSDKNU-UHFFFAOYSA-N	NPNXGLHTMSDKNU	Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1	Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1	1-cyclopropyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid	1-cyclopropyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid;1773871-85-4;1-cyclopropyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid;AKOS033790566;EN300-218996;Z1741778321;1-cyclopropyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylicacid	263.126991	0.89209	both	enammol	pluskal_enammol_5003_G9_id
OJZFKUVTMWYITA-UHFFFAOYSA-N	OJZFKUVTMWYITA	Cc1c2occ(C(=O)O)c2ccc1	Cc1c2occ(C(=O)O)c2ccc1	7-methyl-1-benzofuran-3-carboxylic acid	7-methyl-1-benzofuran-3-carboxylic acid;1033196-18-7;SCHEMBL23360189;AKOS000360128;7-methyl-1-benzofuran-3-carboxylicacid;EN300-257863;Z1255381806	176.047344	1.90158	missing	enammol	pluskal_enammol_5003_G10_id
LOYKGRBQQYRGNT-UHFFFAOYSA-N	LOYKGRBQQYRGNT	CC(C)(C)Cc1c(CC(=O)O)[nH]nc1	CC(C)(C)Cc1c(CC(=O)O)[nH]nc1	2-[4-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]acetic acid	2-[4-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]acetic acid;1369088-95-8;2-[4-(2,2-dimethylpropyl)-1H-pyrazol-5-yl]acetic acid;EN300-301027;2-[4-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]aceticacid	196.121178	1.51598	both	enammol	pluskal_enammol_5003_G10_id
LIQUGGZXCRCNHB-BQBZGAKWSA-N	LIQUGGZXCRCNHB	CC(C)C1CCOC1C(=O)O	CC(C)[C@@H]1CCO[C@@H]1C(=O)O	(2S,3S)-3-Propan-2-yloxolane-2-carboxylic acid	(2S,3S)-3-Propan-2-yloxolane-2-carboxylic acid;1807941-13-4;AKOS034811388;EN300-260320;(2S,3S)-3-Isopropyltetrahydrofuran-2-carboxylic acid;rac-(2R,3R)-3-(propan-2-yl)oxolane-2-carboxylic acid;Z2310169937;1909288-24-9	158.094294	1.1321	missing	enammol	pluskal_enammol_5003_G10_id
CFGKWSDAMXTRHE-UHFFFAOYSA-N	CFGKWSDAMXTRHE	CC(c1ccccc1)N1CC(C(=O)O)CC1=O	CC(c1ccccc1)N1CC(C(=O)O)CC1=O	5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid	5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid;96449-93-3;MFCD02625781;5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid;MFCD03093924;MFCD03427553;ChemDiv2_003285;Cambridge id 7115698;Oprea1_419639;5-Oxo-1-(1(S)-phenylethyl)pyrrolidine-3(R,S)-carboxylic acid;MLS000676527;SCHEMBL1263214;(1'R,3R)-1-(1'-PHENYLETHYL)-5-OXO-3-PYRROLIDINE CARBOXYLIC ACID;CHEMBL1408352;CFGKWSDAMXTRHE-UHFFFAOYSA-N;DTXSID001220421;HMS1378F07;HMS2677I20;BBL029699;MFCD30537407;STK266639;AKOS000263323;AKOS016040508;BS-9822;SB21929;SMR000299069;SY096983;SY096985;SY273883;BB 0219709;CS-0187849;FT-0679311;FT-0770902;EN300-11544;E76013;SR-01000532266;SR-01000532266-1;5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylicacid;Z57050136;3-Pyrrolidinecarboxylic acid, 5-oxo-1-(1-phenylethyl)-;5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid #;Pyrrolidine-3-carboxylic acid, 5-oxo-1-(1-phenylethyl)-	233.105193	1.6259900000000005	both	enammol	pluskal_enammol_5003_G10_id
PSXIFNAQYKUAOF-UHFFFAOYSA-N	PSXIFNAQYKUAOF	Cc1nn(CC(=O)O)c(C)c1Cl	Cc1nn(CC(=O)O)c(C)c1Cl	374913-86-7	374913-86-7;(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid;(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-acetic acid;2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid;2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetic acid;MFCD01114908;MLS000067279;ChemDiv3_006035;SCHEMBL111808;CHEMBL1305072;DTXSID30358844;PSXIFNAQYKUAOF-UHFFFAOYSA-N;HMS1490C07;HMS2492M20;BBL008889;STK298460;AKOS000270495;CCG-116606;FS-1852;IDI1_023945;SMR000124812;CS-0207120;FT-0735305;EN300-43969;VU0156435-5;2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)acetic acid;F3083-0098;Z274554436;(4-chloro-3,5-dimethyl-pyrazol-1-yl)-acetic acid, AldrichCPR	188.035255	1.12852	both	enammol	pluskal_enammol_5003_G10_id
ARFREYRUAGJAID-UHFFFAOYSA-N	ARFREYRUAGJAID	O=C(O)c1cnnn1-c1cc(F)ccc1	O=C(O)c1cnnn1-c1cc(F)ccc1	1-(3-fluorophenyl)-1H-1,2,3-triazole-5-carboxylic acid	1-(3-fluorophenyl)-1H-1,2,3-triazole-5-carboxylic acid;1153490-92-6;3-(3-fluorophenyl)triazole-4-carboxylic acid;AKOS009860715;CCG-353582;CS-0237970;EN300-188597;1-(3-fluorophenyl)-1H-1,2,3-triazole-5-carboxylicacid;Z445227716	207.044405	0.85988	both	enammol	pluskal_enammol_5003_G10_id
RIJKYRZKHBKWDB-UHFFFAOYSA-N	RIJKYRZKHBKWDB	Cc1c(C(=O)O)cnn1-c1ccccc1F	Cc1c(C(=O)O)cnn1-c1ccccc1F	1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid	1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid;618092-40-3;1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid;MFCD04122761;SCHEMBL20604197;DTXSID30408838;BBL011293;STK941896;AKOS000131766;VS-02915;CS-0204423;EN300-27674;F2130-0188;Z235344937;1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylicacid	220.064806	1.71859	positive	enammol	pluskal_enammol_5003_G10_id
YKLNHJGVODXAPG-UHFFFAOYSA-N	YKLNHJGVODXAPG	Cc1c(Cl)cc(-n2nc(C(=O)O)ccc2=O)cc1	Cc1c(Cl)cc(-n2nc(C(=O)O)ccc2=O)cc1	1-(3-chloro-4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid	1-(3-chloro-4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid;926256-15-7;1-(3-chloro-4-methylphenyl)-6-oxopyridazine-3-carboxylic acid;BMB25615;AKOS000132750;CS-0247388;EN300-36533;Z330909844;1-(3-chloro-4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylicacid	264.03017	2.49298	negative	enammol	pluskal_enammol_5003_G10_id
MUALDTAMUVWKOW-UHFFFAOYSA-N	MUALDTAMUVWKOW	O=C(O)c1cnc2ncc(Cl)cn12	O=C(O)c1cnc2ncc(Cl)cn12	6-chloroimidazo[1,2-a]pyrimidine-3-carboxylic acid	6-chloroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1020035-24-8;AKOS006314483;EN300-262705;6-chloroimidazo[1,2-a]pyrimidine-3-carboxylicacid	196.999204	0.8119799999999998	both	enammol	pluskal_enammol_5003_G11_id
DDPPJEZOTLIJIK-PHDIDXHHSA-N	DDPPJEZOTLIJIK	CC(C)(C)OC1CC1C(=O)O	CC(C)(C)O[C@@H]1C[C@H]1C(=O)O	AKOS034814021	AKOS034814021;EN300-304737;(1R,2R)-2-(tert-butoxy)cyclopropane-1-carboxylic acid;Z2526241128;rac-(1R,2R)-2-(tert-butoxy)cyclopropane-1-carboxylic acid;1367877-92-6;1932449-85-8	158.094294	1.2746	missing	enammol	pluskal_enammol_5003_G11_id
OPPJYODZNFUYTP-UHFFFAOYSA-N	OPPJYODZNFUYTP	Cc1c(C)c(N2CC(C(=O)O)CC2=O)ccc1	Cc1c(C)c(N2CC(C(=O)O)CC2=O)ccc1	56617-46-0	56617-46-0;1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;1-(2,3-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(2,3-DIMETHYLPHENYL)-5-OXO-3-PYRROLIDINECARBOXYLIC ACID;Cambridge id 7117013;Oprea1_216537;Oprea1_812776;MLS000714769;F0911-3070;CHEMBL1560643;SCHEMBL11645753;DTXSID80387861;HMS2757H12;BBL008663;MFCD02153069;STK169041;AKOS000275260;AKOS016041017;SMR000274748;VS-01965;BB 0217884;FT-0677111;EN300-08618;A869884;SR-01000452538;SR-01000452538-1;1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylicacid;1-(2,3-Dimethylphenyl)-5-oxo-3-pyrrolidine carboxylic acid;1-(2,3-dimethylphenyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(2,3-DIMETHYL-PHENYL)-5-OXO-PYRROLIDINE-3-CARBOXYLICACID;1-(2,3-dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid, AldrichCPR	233.105193	1.25091	both	enammol	pluskal_enammol_5003_G11_id
QSWSBGHWRLNFEZ-UHFFFAOYSA-N	QSWSBGHWRLNFEZ	Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O	Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O	882233-17-2	882233-17-2;1-(2-Chloro-benzyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid;1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid;SCHEMBL13982968;STL301645;AKOS000268888;KS-7936;CS-0220171;EN300-05944;SR-01000044862;J-502974;SR-01000044862-1;Z56928665	264.066555	2.681	positive	enammol	pluskal_enammol_5003_G11_id
ZYIXXVCNAOYWQA-UHFFFAOYSA-N	ZYIXXVCNAOYWQA	O=C(O)Cc1cc2ccccc2o1	O=C(O)Cc1cc2ccccc2o1	62119-70-4	62119-70-4;2-(BENZOFURAN-2-YL)ACETIC ACID;2-(1-benzofuran-2-yl)acetic acid;1-benzofuran-2-ylacetic acid;Benzofuran-2-Acetic Acid;MFCD00052742;2-Benzofuranaceticacid;BFAA;3-benzofuran acetic acid;benzofuran-2-ylacetic acid;Benzofuran-2-yl-acetic acid;Oprea1_342401;SCHEMBL1650806;DTXSID40455358;ZYIXXVCNAOYWQA-UHFFFAOYSA-N;2-benzofuranacetic acid, AldrichCPR;AKOS002680431;FS-3061;SY045645;AM20060855;CS-0138270;FT-0761483;EN300-27060;A868552;Z235569554	176.047344	1.57677	missing	enammol	pluskal_enammol_5003_G11_id
NPFCLZUEJSRFSP-UHFFFAOYSA-N	NPFCLZUEJSRFSP	O=C(O)c1nn(-c2ccc(F)cc2)nc1	O=C(O)c1nn(-c2ccc(F)cc2)nc1	2-(4-fluorophenyl)-2H-1,2,3-triazole-4-carboxylic acid	2-(4-fluorophenyl)-2H-1,2,3-triazole-4-carboxylic acid;833-60-3;2-(4-fluorophenyl)triazole-4-carboxylic acid;SCHEMBL2327827;MFCD11169394;AKOS022477126;CS-0262315;EN300-82088;2-(4-fluorophenyl)-2H-1,2,3-triazole-4-carboxylicacid;Z351372152	207.044405	0.8598799999999998	negative	enammol	pluskal_enammol_5003_G11_id
NQGXFNDVJVYKNU-UHFFFAOYSA-N	NQGXFNDVJVYKNU	CCC(C(=O)O)n1cc(Cl)cn1	CCC(C(=O)O)n1cc(Cl)cn1	2-(4-chloro-1H-pyrazol-1-yl)butanoic acid	2-(4-chloro-1H-pyrazol-1-yl)butanoic acid;1005629-01-5;2-(4-chloropyrazol-1-yl)butanoic acid;MFCD04967808;2-(4-Chloro-pyrazol-1-yl)-butyric acid;BBL038740;STK312482;AKOS000306626;2-(4-chloro-1H-pyrazol-1-yl)butanoicacid;CS-0262759;EN300-83670	188.035255	1.5722	both	enammol	pluskal_enammol_5003_G11_id
VYEZQNYDNQBJNA-UHFFFAOYSA-N	VYEZQNYDNQBJNA	Cc1cc(C(=O)O)nn1-c1ccc(F)cc1	Cc1cc(C(=O)O)nn1-c1ccc(F)cc1	288251-66-1	288251-66-1;1-(4-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid;1-(4-FLUORO-PHENYL)-5-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID;1-(4-Fluorophenyl)-5-methylpyrazole-3-carboxylic acid;SCHEMBL6052304;DTXSID30623620;VYEZQNYDNQBJNA-UHFFFAOYSA-N;MFCD08443741;AKOS009151348;NS-02639;CS-0232290;FT-0715081;EN300-126782;F91770;Z285225196;1-(4-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylicacid;1H-Pyrazole-3-carboxylic acid, 1-(4-fluorophenyl)-5-methyl-;1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid, AldrichCPR	220.064806	1.71859	positive	enammol	pluskal_enammol_5003_G11_id
UUBVLNODMJCOTD-UHFFFAOYSA-N	UUBVLNODMJCOTD	CC(C(=O)O)n1c(=O)oc2ccccc21	CC(C(=O)O)n1c(=O)oc2ccccc21	13610-53-2	13610-53-2;2-(2-Oxo-benzooxazol-3-yl)-propionic acid;2-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid;2-(2-oxo-1,3-benzoxazol-3-yl)propanoic acid;2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid;SCHEMBL18258625;2-(2-OXO-1,3-BENZOXAZOL-3(2H)-YL)PROPANOICACID;DTXSID20424401;MFCD08144093;AKOS000303416;AKOS022180917;2-(2-Oxobenzooxazol-3-yl)propionic acid;FT-0731648;EN300-26602;2-(2-Oxobenzo[d]oxazol-3(2H)-yl)propanoicacid;2-(2-Oxobenzo[d]oxazol-3(2H)-yl)propanoic acid;2-(2-oxo-benzooxazol-3-yl)-propionic acid, AldrichCPR;Z227266204	207.053158	1.7115699999999998	both	enammol	pluskal_enammol_5003_G12_id
FFZZRLPMKXOLLS-UHFFFAOYSA-N	FFZZRLPMKXOLLS	CC(=O)NC1(C(=O)O)CCCc2ccccc21	CC(=O)NC1(C(=O)O)CCCc2ccccc21	1-acetamido-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid	1-acetamido-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid;1251924-59-0;1-acetamido-3,4-dihydro-2H-naphthalene-1-carboxylic acid;1-(acetylamino)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid;BAC92459;MFCD16817518;AKOS012250682;BS-12184;CS-0257262;EN300-66728;Z234897189;1-acetamido-1,2,3,4-tetrahydronaphthalene-1-carboxylicacid	233.105193	1.3294799999999996	both	enammol	pluskal_enammol_5003_G12_id
HNNMEKLBMLMCBS-UHFFFAOYSA-N	HNNMEKLBMLMCBS	CC(C)(C(=O)O)c1csc(-c2ccccc2F)n1	CC(C)(C(=O)O)c1csc(-c2ccccc2F)n1	1267544-59-1	1267544-59-1;2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid;MFCD19361918;AKOS022368222;NS-04175;EN300-221730;Z1638972521;2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoicacid	265.057278	2.8766700000000007	positive	enammol	pluskal_enammol_5003_G12_id
FJQNUNBQWRUPSI-UHFFFAOYSA-N	FJQNUNBQWRUPSI	Cn1cc(Cl)c(CCC(=O)O)n1	Cn1cc(Cl)c(CCC(=O)O)n1	3-(4-chloro-1-methyl-1H-pyrazol-3-yl)propanoic acid	3-(4-chloro-1-methyl-1H-pyrazol-3-yl)propanoic acid;1006483-02-8;3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;MFCD06808505;DTXSID401245970;BBL040408;STK350416;AKOS000312747;CS-0264372;EN300-92667;4-Chloro-1-methyl-1H-pyrazole-3-propanoic acid;3-(4-chloro-1-methyl-1H-pyrazol-3-yl)propanoicacid	188.035255	1.03599	positive	enammol	pluskal_enammol_5003_G12_id
YMZTUCZCQMQFMK-UHFFFAOYSA-N	YMZTUCZCQMQFMK	Cc1c(C(=O)O)oc2ccccc12	Cc1c(C(=O)O)oc2ccccc12	3-Methylbenzofuran-2-carboxylic acid	3-Methylbenzofuran-2-carboxylic acid;24673-56-1;3-Methyl-1-benzofuran-2-carboxylic acid;2-Benzofurancarboxylic acid, 3-methyl-;3-methyl-2-benzofurancarboxylic acid;MFCD00060511;3-Methyl-benzofuran-2-carboxylic acid;3-methylbenzo[b]furan-2-carboxylic acid;ChemDiv3_001344;Cambridge id 5100668;Oprea1_623648;Oprea1_814806;SCHEMBL442779;AMY3010;DTXSID80344939;CHEBI:194918;HMS1476N02;BCP27491;3-Methylbenzofuran 2 carboxylic acid;BBL015172;CX1247;GEO-01764;STK054946;AKOS000274134;AG-0210;3-methyl-1-benzouran-2-carboxylic acid;IDI1_020310;NCGC00172756-02;3-methyl benzo[b]furan-2-carboxylic acid;SY049038;3-Methyl-1-benzofuran-2-carboxylic acid #;3-Methylbenzofuran-2-carboxylic acid, 98%;CS-0021446;FT-0616127;M1392;EN300-11887;AB00699818-03;AE-641/04610051;SR-01000430167;J-640056;J-800058;SR-01000430167-1;W-200254;BRD-K28070417-001-01-1;Z56174748;F0849-3616;JLM	176.047344	1.90158	negative	enammol	pluskal_enammol_5003_G12_id
KKIHTCNLUMKUPY-UHFFFAOYSA-N	KKIHTCNLUMKUPY	O=C(O)Cc1nn(-c2ccc(F)cc2)cc1	O=C(O)Cc1nn(-c2ccc(F)cc2)cc1	2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]acetic acid	2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]acetic acid;1354949-82-8;2-[1-(4-fluorophenyl)pyrazol-3-yl]acetic acid;AKOS023613211;CS-0264060;EN300-91638;2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]aceticacid;Z1262327703	220.064806	1.3937799999999998	positive	enammol	pluskal_enammol_5003_G12_id
VPFXCRBXBVXTFK-UHFFFAOYSA-N	VPFXCRBXBVXTFK	O=C(O)c1cc2c(F)c(F)ccc2[nH]1	O=C(O)c1cc2c(F)c(F)ccc2[nH]1	4,5-DIFLUORO-1H-INDOLE-2-CARBOXYLIC ACID	4,5-DIFLUORO-1H-INDOLE-2-CARBOXYLIC ACID;884494-61-5;4,5-Difluoro-2-indole carboxylic acid;4,5-Difluoro-2-indolecarboxylic acid;SCHEMBL10085352;DTXSID80646541;4,5-difluoroindole-2-carboxylic acid;AKOS012978991;AS-83345;CS-0054241;FT-0755507;E77721;EN300-127375;4,5-DIFLUORO-1H-INDOLE-2-CARBOXYLICACID;A857323;Z1147191032	197.028835	1.66117	negative	enammol	pluskal_enammol_5003_G12_id
KAMBMTCSYGVFJE-UHFFFAOYSA-N	KAMBMTCSYGVFJE	CCC1CC(C(=O)O)CCO1	CCC1CC(C(=O)O)CCO1	2-ethyloxane-4-carboxylic acid	2-ethyloxane-4-carboxylic acid;1341685-92-4;SCHEMBL14720350;AKOS013417311;2-Ethyltetrahydro-2H-pyran-4-carboxylicacid;CS-0232318;2-Ethyltetrahydro-2H-pyran-4-carboxylic acid;EN300-126862;Z1192344099	158.094294	1.2762	missing	enammol	pluskal_enammol_5003_G12_id
OCHGGXDZJGAUEU-UHFFFAOYSA-N	OCHGGXDZJGAUEU	O=C(O)c1cc2c(F)cc(F)cc2[nH]1	O=C(O)c1cc2c(F)cc(F)cc2[nH]1	4,6-Difluoroindole-2-carboxylic acid	4,6-Difluoroindole-2-carboxylic acid;247564-66-5;4,6-difluoro-1H-indole-2-carboxylic Acid;1H-Indole-2-carboxylic acid, 4,6-difluoro-;MFCD01863158;SCHEMBL1144892;DTXSID70392601;OCHGGXDZJGAUEU-UHFFFAOYSA-N;BBL021271;STK893977;AKOS000118386;DS-0850;SB15049;AC-22693;SY101431;AM20061078;BB 0248962;CS-0042850;FT-0644113;EN300-15093;A817476;J-514156;Z119989606	197.028835	1.66117	negative	enammol	pluskal_enammol_5003_G13_id
KQFNSKFMSFIBEY-UHFFFAOYSA-N	KQFNSKFMSFIBEY	CC(Cn1cc(Cl)cn1)C(=O)O	CC(Cn1cc(Cl)cn1)C(=O)O	957301-84-7	957301-84-7;3-(4-Chloro-pyrazol-1-yl)-2-methyl-propionic acid;3-(4-chloro-1H-pyrazol-1-yl)-2-methylpropanoic acid;3-(4-chloropyrazol-1-yl)-2-methylpropanoic acid;MFCD04969849;DTXSID10424511;BBL038813;STK312590;AKOS000302463;AKOS016345020;FT-0678773;EN300-83716;3-(4-Chloropyrazol-1-yl)-2-methyl-propanoic acid;3-(4-Chloro-1H-pyrazol-1-yl)-2-methylpropanoicacid;F2169-0845	188.035255	1.2572	both	enammol	pluskal_enammol_5003_G13_id
YEHOWNNNRIBDQB-UHFFFAOYSA-N	YEHOWNNNRIBDQB	Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1	Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1	1-tert-butyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid	1-tert-butyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid;1479954-34-1;1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid;AKOS012685855;EN300-193489;Z1188445759;1-tert-butyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylicacid	265.142641	1.1380899999999994	both	enammol	pluskal_enammol_5003_G13_id
SVBOIEXGALEPEE-UHFFFAOYSA-N	SVBOIEXGALEPEE	COc1nsc(C(=O)O)c1	COc1nsc(C(=O)O)c1	3-methoxy-1,2-thiazole-5-carboxylic acid	3-methoxy-1,2-thiazole-5-carboxylic acid;1909312-82-8;AKOS033883582;AT11833;3-methoxy-1,2-thiazole-5-carboxylicacid;3-METHOXYISOTHIAZOLE-5-CARBOXYLIC ACID;EN300-257734;Z2301475282	158.999014	0.33278	negative	enammol	pluskal_enammol_5003_G13_id
GGJDUYLRCTXJAW-UHFFFAOYSA-N	GGJDUYLRCTXJAW	CCS(=O)(=O)N1CCCC1C(=O)O	CCS(=O)(=O)N1CCCC1C(=O)O	N-(ethylsulfonyl)-DL-proline	N-(ethylsulfonyl)-DL-proline;1-Ethanesulfonyl-pyrrolidine-2-carboxylic acid;114037-63-7;1-(ethanesulfonyl)pyrrolidine-2-carboxylic acid;1-ethylsulfonylpyrrolidine-2-carboxylic acid;(Ethylsulfonyl)proline;SCHEMBL7305308;MFCD08262286;AKOS000264289;AKOS016340703;SS-3962;CS-0235788;EN300-16091;Z53825414	207.056529	-0.1149	negative	enammol	pluskal_enammol_5003_G13_id
FVLRNFDPKXYNTR-UHFFFAOYSA-N	FVLRNFDPKXYNTR	Cc1c(C)cc(N2CC(C(=O)O)CC2=O)cc1	Cc1c(C)cc(N2CC(C(=O)O)CC2=O)cc1	63674-65-7	63674-65-7;1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;1-(3,4-Dimethylphenyl)-2-oxopyrrolidine-4-carboxylic acid;1-(3,4-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;MFCD01002227;1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;ChemDiv3_014415;Oprea1_460391;Oprea1_551252;SCHEMBL20116457;DTXSID20389304;HMS1513P05;BBL008358;STK044902;AKOS000146284;AKOS016040984;BS-4402;CCG-202945;IDI1_030213;BB 0217885;EU-0099997;FT-0676622;EN300-44229;AG-219/36431064;SR-01000531029;SR-01000531029-1;Z56822182;F0912-0825;1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylicacid	233.105193	1.25091	both	enammol	pluskal_enammol_5003_G13_id
QNMGYGHSTHUNJI-UHFFFAOYSA-N	QNMGYGHSTHUNJI	Cc1c(C(=O)O)c2ccccc2o1	Cc1c(C(=O)O)c2ccccc2o1	3265-74-5	3265-74-5;2-methyl-1-benzofuran-3-carboxylic acid;3-Benzofurancarboxylic acid, 2-methyl-;2-methyl-3-benzofurancarboxylic acid;2-methylbenzofuran-3-carboxylic Acid;MFCD01555114;Oprea1_600582;SCHEMBL1398779;2-Methyl-benzofuran-3-carbonsaure;2-methylbenzofuran-3-carboxylicAcid;AKOS006277615;SY146621;D78673;EN300-118458;Z1198157052	176.047344	1.90158	missing	enammol	pluskal_enammol_5003_G13_id
JOBWBYYCMHDJHS-UHFFFAOYSA-N	JOBWBYYCMHDJHS	CS(=O)(=O)C1CCCC(CC(=O)O)C1	CS(=O)(=O)C1CCCC(CC(=O)O)C1	2-(3-methanesulfonylcyclohexyl)acetic acid	2-(3-methanesulfonylcyclohexyl)acetic acid;1512600-52-0;AKOS018622209;2-(3-methanesulfonylcyclohexyl)aceticacid;EN300-225631	220.07693	1.0645	negative	enammol	pluskal_enammol_5003_G13_id
HBZHYHPIAKNMBY-UHFFFAOYSA-N	HBZHYHPIAKNMBY	CC(=O)Nc1c(F)cc(C(=O)O)cc1	CC(=O)Nc1c(F)cc(C(=O)O)cc1	4-Acetamido-3-fluorobenzoic acid	4-Acetamido-3-fluorobenzoic acid;713-11-1;4-Acetamido-3-fluorobenzoicacid;SCHEMBL8367216;DTXSID00598811;MFCD00215837;AKOS012492310;BS-24425;CS-0210176;EN300-180950;A866465;Z1097094275	197.048821	1.0469799999999998	missing	enammol	pluskal_enammol_5003_G14_id
IKKAJNUHDWIDBE-UHFFFAOYSA-N	IKKAJNUHDWIDBE	Cc1c(CC(=O)O)c(C)c2c(C)nn(C)c2n1	Cc1c(CC(=O)O)c(C)c2c(C)nn(C)c2n1	2-{tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid	2-{tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid;926249-18-5;2-(1,3,4,6-tetramethylpyrazolo[3,4-b]pyridin-5-yl)acetic acid;2-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid;DTXSID501183846;AKOS000130733;CS-0249079;EN300-42405;AB00998600-01;Z271139068;2-{tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}aceticacid;1,3,4,6-Tetramethyl-1H-pyrazolo[3,4-b]pyridine-5-acetic acid	233.116427	0.8734	positive	enammol	pluskal_enammol_5003_G14_id
FTXACWVNUJCGIO-UHFFFAOYSA-N	FTXACWVNUJCGIO	O=C(Nc1ccc(C(=O)O)cc1)NC1CC1	O=C(Nc1ccc(C(=O)O)cc1)NC1CC1	4-[(cyclopropylcarbamoyl)amino]benzoic acid	4-[(cyclopropylcarbamoyl)amino]benzoic acid;1087784-47-1;4-{[(cyclopropylamino)carbonyl]amino}benzoic acid;4-(cyclopropylcarbamoylamino)benzoic acid;4-([(Cyclopropylamino)carbonyl]amino)benzoic acid;4-[[(Cyclopropylamino)carbonyl]amino]benzoic acid;DTXSID601231842;BBL031802;MFCD11099579;STL242991;AKOS009318982;VS-10760;4-[(cyclopropylcarbamoyl)amino]benzoicacid;CS-0248029;EN300-38850;Z381556298	220.084792	1.23338	both	enammol	pluskal_enammol_5003_G14_id
BGNZTRUIXUSPDY-UHFFFAOYSA-N	BGNZTRUIXUSPDY	Cc1c2cc(C(=O)O)ccc2n[nH]1	Cc1c2cc(C(=O)O)ccc2n[nH]1	3-Methyl-1H-indazole-5-carboxylic acid	3-Methyl-1H-indazole-5-carboxylic acid;885223-58-5;3-methyl-2H-indazole-5-carboxylic acid;3-Methyl-1H-indazole-5-carboxylicacid;1H-Indazole-5-carboxylic acid, 3-methyl-;SCHEMBL1145076;AMY2182;DTXSID20732674;BGNZTRUIXUSPDY-UHFFFAOYSA-N;MFCD14706741;AKOS016002815;MB14464;3-Methyl-1H-indazole-5-carboxlic acid;AS-47400;CS-0091825;FT-0736310;EN300-244757;F13590;Z1255497795	176.058577	1.03168	positive	enammol	pluskal_enammol_5003_G14_id
BZFXEYAWDBWTSY-UHFFFAOYSA-N	BZFXEYAWDBWTSY	Cn1cc(Cl)c(C(=O)O)n1	Cn1cc(Cl)c(C(=O)O)n1	4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid	4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid;84547-85-3;4-chloro-1-methylpyrazole-3-carboxylic acid;4-Chloro-1-methyl-pyrazole-3-carboxylic acid;MFCD01821187;4-Chloro-1-methyl-1H-pyrazole-3-carboxylicacid;SCHEMBL982875;1H-Pyrazole-3-carboxylic acid, 4-chloro-1-methyl-;DTXSID10344144;STK292394;AKOS000304133;AC-6340;FS-1382;SY030208;CS-0137702;FT-0630270;EN300-83469;4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid #;Q-102371;F2169-0551;Z275169940	160.003955	0.7169899999999999	missing	enammol	pluskal_enammol_5003_G14_id
MXJYGDHPPRPOBE-UHFFFAOYSA-N	MXJYGDHPPRPOBE	O=C(O)c1cc(F)c(NC(=O)N2CCCCC2)cc1	O=C(O)c1cc(F)c(NC(=O)N2CCCCC2)cc1	3-fluoro-4-[(piperidine-1-carbonyl)amino]benzoic acid	3-fluoro-4-[(piperidine-1-carbonyl)amino]benzoic acid;1282874-15-0;3-fluoro-4-(piperidine-1-carbonylamino)benzoic acid;AKOS008154236;EN300-84384;3-fluoro-4-[(piperidine-1-carbonyl)amino]benzoicacid;Z1097095348;3-fluoro-4-{[(piperidin-1-yl)carbonyl]amino}benzoic acid	266.106671	2.10638	positive	enammol	pluskal_enammol_5003_G14_id
KLMWJDGRIJPPSS-UHFFFAOYSA-N	KLMWJDGRIJPPSS	O=C(O)c1cc(-n2cccn2)ccc1	O=C(O)c1cc(-n2cccn2)ccc1	3-(1H-pyrazol-1-yl)benzoic acid	3-(1H-pyrazol-1-yl)benzoic acid;264264-33-7;3-pyrazol-1-ylbenzoic Acid;3-Pyrazol-1-yl-benzoic acid;Benzoic acid, 3-(1H-pyrazol-1-yl)-;3-(1H-Pyrazol-1-yl)benzoicacid;MFCD05864484;3-(1-pyrazolyl)benzoic acid;SCHEMBL940668;DTXSID20383766;KLMWJDGRIJPPSS-UHFFFAOYSA-N;3-(1H-pyrazol-1-yl)-benzoic acid;BBL011656;STK802498;AKOS000303068;AB22768;AS-62057;BP-13258;SY063122;BB 0220088;FT-0678002;EN300-63969;3-(1H-Pyrazol-1-yl)benzoic acid, AldrichCPR;A818442;J-510431;F2135-1152;Z339275020	188.058577	1.32578	both	enammol	pluskal_enammol_5003_G14_id
FHJBZSSPDCFJEG-UHFFFAOYSA-N	FHJBZSSPDCFJEG	CS(=O)(=O)N1CCCCC1C(=O)O	CS(=O)(=O)N1CCCCC1C(=O)O	1-(methylsulfonyl)piperidine-2-carboxylic acid	1-(methylsulfonyl)piperidine-2-carboxylic acid;1008975-54-9;1-methanesulfonylpiperidine-2-carboxylic acid;1-methylsulfonylpiperidine-2-carboxylic acid;1-(Methylsulfonyl)piperidine-2-carboxylicacid;1-Methanesulfonyl-piperidine-2-carboxylic acid;2-piperidinecarboxylic acid, 1-(methylsulfonyl)-;SCHEMBL14594697;DTXSID90585371;MFCD07357409;AKOS000264580;AKOS016050458;SS-3952;FT-0681842;EN300-24014;VU0494698-1;1-(Methanesulfonyl)piperidine-2-carboxylic acid;J-503579;Z53827650;F2124-0634	207.056529	-0.1149	both	enammol	pluskal_enammol_5003_G14_id
WXHAKCASYYCJED-UHFFFAOYSA-N	WXHAKCASYYCJED	O=C(O)c1cc(-n2ccnc2)ccc1	O=C(O)c1cc(-n2ccnc2)ccc1	3-(1H-imidazol-1-yl)benzoic acid	"3-(1H-imidazol-1-yl)benzoic acid;108035-47-8;3-(1-Imidazolyl)benzoic Acid;3-imidazol-1-ylbenzoic Acid;Benzoic acid, 3-(1H-imidazol-1-yl)-;MFCD06659077;Benzoic acid,3-(1H-imidazol-1-yl)-;3-(1-Imidazolyl)benzoicAcid;SCHEMBL939912;3-imidazol-1-yl-benzoic acid;CHEMBL496374;AMY4711;DTXSID00383764;WXHAKCASYYCJED-UHFFFAOYSA-N;3-(1H-imidazol-1-yl)benzoicacid;3-(1H-imidazol-1-yl)-benzoic acid;AKOS002391984;ZINC 04277343;AC-2829;PS-6255;SY003060;CS-0110790;FT-0687572;EN300-80525;3-(1H-imidazol-1-yl)benzoic acid, AldrichCPR;A24838;W-204652;Z1180109871;""3-(1H-imidazol-1-yl)benzoic acid;3-(1-Imidazolyl)benzoic Acid"""	188.058577	1.32578	both	enammol	pluskal_enammol_5003_G15_id
IVAPUCSVKRFGEQ-UHFFFAOYSA-N	IVAPUCSVKRFGEQ	O=C(O)c1cnc(-c2ccccc2Cl)nc1	O=C(O)c1cnc(-c2ccccc2Cl)nc1	2-(2-CHLOROPHENYL)PYRIMIDINE-5-CARBOXYLIC ACID	2-(2-CHLOROPHENYL)PYRIMIDINE-5-CARBOXYLIC ACID;928712-83-8;ASISCHEM C63558;DTXSID20589766;MFCD08753250;AKOS000283964;SB58147;AS-41515;CS-0243324;2-(2-Chlorophenyl)-5-pyrimidinecarboxylic acid;EN300-262386;2-(2-CHLOROPHENYL)PYRIMIDINE-5-CARBOXYLICACID;Z274575504	234.019605	2.06047	both	enammol	pluskal_enammol_5003_G15_id
ASRBUXIQHDAEIL-UHFFFAOYSA-N	ASRBUXIQHDAEIL	CC(C)n1c(=O)[nH]c2c1cc(C(=O)O)cc2	CC(C)n1c(=O)[nH]c2c1cc(C(=O)O)cc2	1548186-68-0	1548186-68-0;2-oxo-3-(propan-2-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid;2-oxo-3-propan-2-yl-1H-benzimidazole-5-carboxylic acid;SCHEMBL21839375;AKOS021099276;EN300-298145;Z1543424925;2-oxo-3-(propan-2-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylicacid	220.084792	2.02546	both	enammol	pluskal_enammol_5003_G15_id
WUWOUZOTTGCOPK-UHFFFAOYSA-N	WUWOUZOTTGCOPK	CN1C(=O)CCC(C(=O)O)C1c1cc(Cl)ccc1	CN1C(=O)CCC(C(=O)O)C1c1cc(Cl)ccc1	2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid	2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid;1394041-72-5;SCHEMBL11478087;DTXSID801174909;AKOS013383387;EN300-106793;Z1188446254;2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylicacid;3-Piperidinecarboxylic acid, 2-(3-chlorophenyl)-1-methyl-6-oxo-	267.066221	2.27939	both	enammol	pluskal_enammol_5003_G15_id
UFVHWQHXTRQQEN-UHFFFAOYSA-N	UFVHWQHXTRQQEN	Cc1cc2c(C(=O)O)ncn2cc1	Cc1cc2c(C(=O)O)ncn2cc1	7-methylimidazo[1,5-a]pyridine-1-carboxylic acid	7-methylimidazo[1,5-a]pyridine-1-carboxylic acid;1315362-15-2;7-METHYLIMIDAZO[1,5-A]PYRIDINE-1-CARBOXYLICACID;SCHEMBL19641513;AKOS023570758;EN300-299528;Z1551943488	176.058577	1.01729	positive	enammol	pluskal_enammol_5003_G15_id
FQNDKDYHEFCPRW-UHFFFAOYSA-N	FQNDKDYHEFCPRW	CC(=O)Nc1c(C(=O)O)ccc(F)c1	CC(=O)Nc1c(C(=O)O)ccc(F)c1	2-Acetamido-4-fluorobenzoic acid	2-Acetamido-4-fluorobenzoic acid;394-27-4;MFCD00665891;SCHEMBL7144739;DTXSID00370972;AKOS000149725;FS-1018;SY173396;CS-0204752;FT-0691523;EN300-50461;E87591;A824543;Z133263888	197.048821	1.0469799999999998	negative	enammol	pluskal_enammol_5003_G15_id
KPXIVTIAZUNIOR-UHFFFAOYSA-N	KPXIVTIAZUNIOR	O=C(O)Cn1cc(Cl)cn1	O=C(O)Cn1cc(Cl)cn1	32089-46-6	32089-46-6;(4-Chloro-pyrazol-1-yl)-acetic acid;2-(4-Chloro-1H-pyrazol-1-yl)acetic acid;(4-chloro-1H-pyrazol-1-yl)acetic acid;2-(4-chloropyrazol-1-yl)acetic acid;MFCD00036053;SCHEMBL960168;4-Chloropyrazole-1-acetic Acid;DTXSID50424494;KPXIVTIAZUNIOR-UHFFFAOYSA-N;CS-D0595;BBL016031;STK312700;AKOS000302615;RS-0394;SY045842;2-[(4-chloro-pyrazol-1-yl)]acetic acid;BB 0256702;FT-0677820;EN300-83703;(4-chloro-pyrazol-1-yl)-acetic acid, AldrichCPR;A875714;Z729827274	160.003955	0.6211000000000001	negative	enammol	pluskal_enammol_5003_G15_id
VJZAMNBVIWOUJR-UHFFFAOYSA-N	VJZAMNBVIWOUJR	Cc1c(CC(=O)O)c2c(ccc(F)c2)[nH]1	Cc1c(CC(=O)O)c2c(ccc(F)c2)[nH]1	71987-67-2	71987-67-2;(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;(5-Fluoro-2-methyl-1H-indol-3-yl)-acetic acid;1H-Indole-3-acetic acid, 5-fluoro-2-methyl-;1H-Indole-3-aceticacid, 5-fluoro-2-methyl-;Oprea1_083881;CHEMBL82614;SCHEMBL3408821;DTXSID50378226;VJZAMNBVIWOUJR-UHFFFAOYSA-N;HMS1696I16;BBL022131;MFCD02664389;STK043087;AKOS000283162;VS-07159;BB 0248923;CS-0071234;EN300-31722;D94802;2-(5-fluoro-2-methyl-1H-indol-3-yl)aceticacid;SR-01000368641;SR-01000368641-1;F2113-0489;Z335243288;(5-Fluoro-2-methyl-1H-indol-3-yl)-acetic acid, AldrichCPR	207.069557	1.70468	negative	enammol	pluskal_enammol_5003_G15_id
UESQBBQFFFSRIZ-UHFFFAOYSA-N	UESQBBQFFFSRIZ	Cc1nc(C(=O)O)c2ccccn12	Cc1nc(C(=O)O)c2ccccn12	3-methylimidazo[1,5-a]pyridine-1-carboxylic acid	3-methylimidazo[1,5-a]pyridine-1-carboxylic acid;1018295-73-2;MFCD10023806;AKOS006304063;AS-44106;CS-0217606;EN300-79300;3-methylimidazo[1,5-a]pyridine-1-carboxylicacid;F8880-6403;Z1198273942	176.058577	1.01729	positive	enammol	pluskal_enammol_5003_G16_id
HGFZDZZEWWPKIB-UHFFFAOYSA-N	HGFZDZZEWWPKIB	CC(=O)Nc1cc(C(=O)O)c(F)cc1	CC(=O)Nc1cc(C(=O)O)c(F)cc1	5-acetamido-2-fluorobenzoic acid	5-acetamido-2-fluorobenzoic acid;939909-22-5;5-(acetylamino)-2-fluorobenzoic acid;SCHEMBL1655468;5-acetamido-2-fluorobenzoicacid;AKOS005216499;EN300-53857;Z364321922;VVD	197.048821	1.0469799999999998	both	enammol	pluskal_enammol_5003_G16_id
AZQWKMGQWYFBQJ-UHFFFAOYSA-N	AZQWKMGQWYFBQJ	COCC1(C(=O)O)CCOC1	COCC1(C(=O)O)CCOC1	3-(methoxymethyl)oxolane-3-carboxylic acid	3-(methoxymethyl)oxolane-3-carboxylic acid;1566654-21-4;AKOS024051661;3-(methoxymethyl)oxolane-3-carboxylicacid;EN300-248883;Z1627075152	160.073559	0.1241000000000001	missing	enammol	pluskal_enammol_5003_G16_id
GPZBWIDDZJBVSL-UHFFFAOYSA-N	GPZBWIDDZJBVSL	Nc1ncc(Cc2cc(C(=O)O)ccc2)s1	Nc1ncc(Cc2cc(C(=O)O)ccc2)s1	3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoic acid	3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoic acid;1038291-14-3;AKOS005217139;CS-0253089;EN300-62424;3-[(2-amino-1,3-thiazol-5-yl)methyl]benzoicacid;Z372839320	234.046299	1.46956	positive	enammol	pluskal_enammol_5003_G16_id
YRECVZUOVYPVTM-UHFFFAOYSA-N	YRECVZUOVYPVTM	O=C(O)CCn1ccc2ccc(F)cc21	O=C(O)CCn1ccc2ccc(F)cc21	3-(6-fluoro-1H-indol-1-yl)propanoic acid	3-(6-fluoro-1H-indol-1-yl)propanoic acid;951626-41-8;3-(6-fluoroindol-1-yl)propanoic acid;MFCD09858350;SCHEMBL10253582;BNB62641;BBL010432;STK716503;AKOS004938921;VS-02497;3-(6-fluoro-1H-indol-1-yl)propanoicacid;CS-0237711;EN300-186541	207.069557	1.82668	negative	enammol	pluskal_enammol_5003_G16_id
BAFHZHYAHQEHCA-UHFFFAOYSA-N	BAFHZHYAHQEHCA	O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1	O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1	1006447-79-5	1006447-79-5;[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-(4-Chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid;2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;MFCD03419740;BAFHZHYAHQEHCA-UHFFFAOYSA-N;STK349041;AKOS000308357;CS-0262735;EN300-83606;2-(4-Chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)aceticacid	268.02264	2.4078800000000005	negative	enammol	pluskal_enammol_5003_G16_id
OPFLZKSANFLFBS-UHFFFAOYSA-N	OPFLZKSANFLFBS	CCn1c(=O)n(CC(=O)O)c2ccccc21	CCn1c(=O)n(CC(=O)O)c2ccccc21	406944-97-6	406944-97-6;2-(3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid;(3-ethyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid;2-(3-ethyl-2-oxobenzimidazol-1-yl)acetic acid;SCHEMBL5329443;OPFLZKSANFLFBS-UHFFFAOYSA-N;HMS3439N18;AKOS000299037;CCG-130507;FT-0740724;EN300-24327;Z185153488;(3-ethyl-2-oxo-2,3-dihydrobenzoimidazol-1-yl)acetic acid;2-(3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)aceticacid	220.084792	1.3789699999999998	both	enammol	pluskal_enammol_5003_G16_id
BJPNADFNSANIPF-UHFFFAOYSA-N	BJPNADFNSANIPF	Cc1nc2ccccc2nc1C(=O)O	Cc1nc2ccccc2nc1C(=O)O	3-methylquinoxaline-2-carboxylic acid	3-methylquinoxaline-2-carboxylic acid;74003-63-7;3-Methyl-2-quinoxalinecarboxylic acid;3-Methyl-quinoxaline-2-carboxylic acid;MQCA;MFCD03840415;2-Quinoxalinecarboxylic acid, 3-methyl-;SCHEMBL2056931;DTXSID10424475;BCP25035;3-methylquinoxaline-2-carboxylicacid;STL476641;AKOS000558927;AG-0701;CS-W016815;HY-W016099;PD088829;BB 0252879;FT-0672133;C76365;EN300-226768;A917111;J-512929;Z1198163353;3-Methyl-2-quinoxalinecarboxylic acid, VETRANAL(TM), analytical standard;3-Methyl-quinoxaline-2-carboxylic acid 100 microg/mL in Acetonitrile	188.058577	1.09858	positive	enammol	pluskal_enammol_5003_G16_id
KKZFEWUJXRWGJS-UHFFFAOYSA-N	KKZFEWUJXRWGJS	Cc1cn2c(C(=O)O)cnc2cc1	Cc1cn2c(C(=O)O)cnc2cc1	6-methylimidazo[1,2-a]pyridine-3-carboxylic acid	6-methylimidazo[1,2-a]pyridine-3-carboxylic acid;1019021-64-7;imidazo[1,2-a]pyridine-3-carboxylic acid,6-methyl-;Imidazo[1,2-a]pyridine-3-carboxylic acid, 6-methyl-;SCHEMBL14740380;KKZFEWUJXRWGJS-UHFFFAOYSA-N;MFCD09994698;AKOS006314791;EN300-120857;6-methylimidazo[1,2-a]pyridine-3-carboxylicacid;6-Methyl-imidazo[1,2-a]pyridine-3-carboxylic acid;F8881-0276;Z1198268371	176.058577	1.01729	positive	enammol	pluskal_enammol_5003_G17_id
PXVVXCMOGWWXJR-UHFFFAOYSA-N	PXVVXCMOGWWXJR	CCOC1(C(=O)O)CCOC1	CCOC1(C(=O)O)CCOC1	3-ethoxyoxolane-3-carboxylic acid	3-ethoxyoxolane-3-carboxylic acid;1592710-03-6;3-ethoxyoxolane-3-carboxylicacid;EN300-259694;F53656	160.073559	0.2665999999999999	negative	enammol	pluskal_enammol_5003_G17_id
LJABIYWOOVOKRK-UHFFFAOYSA-N	LJABIYWOOVOKRK	O=C(O)c1cc2c(CCCCC2)[nH]c1=O	O=C(O)c1cc2c(CCCCC2)[nH]c1=O	112072-32-9	112072-32-9;2-Oxo-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine-3-carboxylic acid;2-Oxo-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]-pyridine-3-carboxylic acid;2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxylic acid;SCHEMBL2894580;SCHEMBL23090378;HMS1699G06;STL257892;AKOS000506120;AT34896;EN300-82218;F3250-0667;Z431973710;2-Oxo-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine-3-carboxylicacid;2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carboxylic acid	207.089543	2.07776	both	enammol	pluskal_enammol_5003_G17_id
UEFKMJWKPVAVND-UHFFFAOYSA-N	UEFKMJWKPVAVND	Nc1c(C(=O)O)cnc2ccccc12	Nc1c(C(=O)O)cnc2ccccc12	4-aminoquinoline-3-carboxylic Acid	4-aminoquinoline-3-carboxylic Acid;68313-46-2;4-amino-3-quinolinecarboxylic acid;4-Amino-quinoline-3-carboxylic acid;4-AMINOQUINOLINE-3-CARBOXYLICACID;4-aminoquinoline-3-carboxylic;SCHEMBL436714;DTXSID10470018;3-Quinolinecarboxylicacid,4-amino-;BBL031107;MFCD08705653;STK660776;AKOS002326679;SB67440;VS-10248;BB 0222277;CS-0248109;FT-0748901;EN300-39148;J-514466;F2183-0223;Z382686768	188.058577	0.6514599999999999	both	enammol	pluskal_enammol_5003_G17_id
FVUNEEKVGHCYIO-UHFFFAOYSA-N	FVUNEEKVGHCYIO	O=C(O)CNC(=O)c1cc(F)ccc1	O=C(O)CNC(=O)c1cc(F)ccc1	(3-Fluoro-benzoylamino)-acetic acid	(3-Fluoro-benzoylamino)-acetic acid;366-47-2;2-(3-Fluorobenzamido)acetic acid;2-[(3-fluorobenzoyl)amino]acetic acid;(3-fluorobenzoyl)glycine;2-[(3-fluorophenyl)formamido]acetic acid;MFCD00479174;N-[(3-fluorophenyl)carbonyl]glycine;2-(3-Fluorobenzamido)aceticacid;Oprea1_828401;(3-fluorobenzoylamino)acetic acid;BBL036057;STK663887;AKOS000114570;VS-13320;(3-FLUORO-BENZOYLAMINO)-ACETICACID;CS-0213022;EN300-00173;(3-fluoro-benzoylamino)-acetic acid, AldrichCPR;SR-01000537197;SR-01000537197-1;Z56881200	197.048821	0.58539	negative	enammol	pluskal_enammol_5003_G17_id
ZUYWDWYKNJLVOJ-UHFFFAOYSA-N	ZUYWDWYKNJLVOJ	Cc1c(C(=O)O)sc(Cc2ccccn2)n1	Cc1c(C(=O)O)sc(Cc2ccccn2)n1	4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid	4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid;1087784-51-7;4-methyl-2-[(pyridin-2-yl)methyl]-1,3-thiazole-5-carboxylic acid;SCHEMBL18114176;AKOS009321486;CS-0248063;EN300-38988;Z381785832;4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxylicacid	234.046299	1.91668	positive	enammol	pluskal_enammol_5003_G17_id
TWIMAQLGJSZRPW-UHFFFAOYSA-N	TWIMAQLGJSZRPW	O=C(O)c1cc(N2CCCNC2=O)ccc1	O=C(O)c1cc(N2CCCNC2=O)ccc1	3-(2-oxo-1,3-diazinan-1-yl)benzoic acid	3-(2-oxo-1,3-diazinan-1-yl)benzoic acid;1140242-88-1;AKOS004123568;3-(2-oxo-1,3-diazinan-1-yl)benzoicacid;CS-0265242;EN300-97204;Z838921390	220.084792	0.8691799999999998	positive	enammol	pluskal_enammol_5003_G17_id
QCAFIHFRESDDIR-UHFFFAOYSA-N	QCAFIHFRESDDIR	O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1	O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1	1032056-52-2	1032056-52-2;6-(2-fluorobenzyl)-5-oxothiomorpholine-3-carboxylic acid;6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid;AKOS005217992;CS-0243753;EN300-26794;Z234812476;6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxylicacid	269.052192	0.99829	both	enammol	pluskal_enammol_5003_G17_id
GWOWWQVYWZHBRI-UHFFFAOYSA-N	GWOWWQVYWZHBRI	Cc1cc2nc(C(=O)O)cn2cc1	Cc1cc2nc(C(=O)O)cn2cc1	7-methylimidazo[1,2-a]pyridine-2-carboxylic acid	7-methylimidazo[1,2-a]pyridine-2-carboxylic acid;80353-94-2;7-Methyl-imidazo[1,2-a]pyridine-2-carboxylic acid;7-methylimidazo[1,2-a]pyridine-2-carboxylicacid;MFCD03425067;MFCD13194051;IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLIC ACID, 7-METHYL-;Bionet2_001134;SCHEMBL1759007;DTXSID00360070;GWOWWQVYWZHBRI-UHFFFAOYSA-N;HMS1367D12;BBL020209;STK887673;AKOS000300606;AB14570;AM20070241;CS-0081074;FT-0745651;EN300-13230;7-methyl-2-imidazo[1,2-a]pyridinecarboxylic acid;7W-0867;A839897;A853498;J-519317;Z89283367;F9995-2683;7-Methylimidazo[1,2-a]pyridine-2-carboxylic acid, AldrichCPR	176.058577	1.01729	positive	enammol	pluskal_enammol_5003_G18_id
JFYNGMWGBXZMAI-UHFFFAOYSA-N	JFYNGMWGBXZMAI	COc1cc2c(cc1)CCC(C(=O)O)N2	COc1cc2c(cc1)CCC(C(=O)O)N2	7-Methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid	7-Methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;1390997-43-9;EN300-224920;7-Methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylicacid	207.089543	0.60877	both	enammol	pluskal_enammol_5003_G18_id
RBGADQFAOPPWGC-UHFFFAOYSA-N	RBGADQFAOPPWGC	CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O	CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O	2-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid	2-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid;885461-46-1;2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic Acid;[2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid;AKOS000122776;AKOS016050433;CS-0225685;EN300-12465;F2124-0600;Z119989906;2-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aceticacid	269.072179	0.9106799999999996	both	enammol	pluskal_enammol_5003_G18_id
OREFRZDXINFCLZ-UHFFFAOYSA-N	OREFRZDXINFCLZ	Cc1c(CC(=O)O)sc(C2CC2)n1	Cc1c(CC(=O)O)sc(C2CC2)n1	2-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)acetic acid	2-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)acetic acid;1343850-60-1;AKOS013988709;CS-0239464;EN300-213362;2-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)aceticacid;Z1238833184	197.05105	1.79189	positive	enammol	pluskal_enammol_5003_G18_id
XFZJIHDLEUDRJM-UHFFFAOYSA-N	XFZJIHDLEUDRJM	CC(O)(C(=O)O)c1cc(C(F)(F)F)ccc1	CC(O)(C(=O)O)c1cc(C(F)(F)F)ccc1	2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoic acid	2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoic acid;3259-38-9;SCHEMBL14815251;XFZJIHDLEUDRJM-UHFFFAOYSA-N;AKOS005363061;CS-0262300;EN300-82054;2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoicacid	234.050379	1.88808	missing	enammol	pluskal_enammol_5003_G18_id
UWIRTUFUYGPILS-UHFFFAOYSA-N	UWIRTUFUYGPILS	O=C(O)C(O)C1CCOCC1	O=C(O)C(O)C1CCOCC1	2-hydroxy-2-(oxan-4-yl)acetic acid	2-hydroxy-2-(oxan-4-yl)acetic acid;1248302-05-7;2-Hydroxy-2-(tetrahydro-2H-pyran-4-yl)acetic acid;SCHEMBL15751232;AKOS011677336;AT35566;CS-0120363;EN300-79180;2-Hydroxy-2-(tetrahydro-2H-pyran-4-yl)aceticacid;Z979770892	160.073559	-0.1415000000000001	negative	enammol	pluskal_enammol_5003_G18_id
LGTJKUYVFSBOMC-UHFFFAOYSA-N	LGTJKUYVFSBOMC	O=C(O)c1c(-c2ccccc2)[nH]nc1	O=C(O)c1c(-c2ccccc2)[nH]nc1	3-phenyl-1H-pyrazole-4-carboxylic acid	3-phenyl-1H-pyrazole-4-carboxylic acid;5504-65-4;5-Phenyl-1H-pyrazole-4-carboxylic acid;3-PHENYL-1H-PYRAZOLE-4-CARBOXYLICACID;MFCD03834501;ChemDiv2_003454;3-phenylpyrazole-4-carboxylic acid;SCHEMBL415485;DTXSID20399786;LGTJKUYVFSBOMC-UHFFFAOYSA-N;HMS1378M22;KUC106914N;MFCD06798067;STK500652;AKOS000300068;AKOS022536655;BS-4021;CCG-202912;KSC-20-062;SY081848;BB 0239335;EN300-24476;F16837;AP-501/40992296;3-Phenyl-1H-pyrazole-4-carboxylic acid, AldrichCPR;A1-00167;F2124-0637;Z197514700	188.058577	1.34017	positive	enammol	pluskal_enammol_5003_G18_id
DJSGKVZNGKWZRT-UHFFFAOYSA-N	DJSGKVZNGKWZRT	O=C(O)C1CC(=O)N(Cc2cnccc2)C1	O=C(O)C1CC(=O)N(Cc2cnccc2)C1	842958-29-6	"842958-29-6;5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid;5-OXO-1-(3-PYRIDINYLMETHYL)-3-PYRROLIDINECARBOXYLIC ACID;5-Oxo-1-pyridin-3-ylmethyl-pyrrolidine-3-carboxylic acid;MFCD04989710;5-Oxo-1-[(pyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid;DJSGKVZNGKWZRT-UHFFFAOYSA-N;MLS000067958;CHEMBL1376093;SCHEMBL12741617;DTXSID30349555;3-Pyrrolidinecarboxylic acid, 5-oxo-1-(3-pyridinylmethyl)-;HMS2469A04;BBL002399;STK507035;AKOS000275591;AKOS016041653;AS-46970;SMR000011908;BB 0217837;CS-0117385;FT-0758243;EN300-44227;F11057;A864151;AO-365/42983216;SR-01000325019;SR-01000325019-1;5-Oxo-1-pyridin-3-ylmethylpyrrolidine-3-carboxylic acid;F6782-4250;Z359353752;5-Oxo-1-(3-pyridinylmethyl)-3-pyrrolidine carboxylic acid;""5-Oxo-1-pyridin-3-ylmethyl-pyrrolidine-3-carboxylic acid;"";5-oxo-1-pyridin-3-ylmethyl-pyrrolidine-3-carboxylic acid, AldrichCPR"	220.084792	0.4599899999999999	both	enammol	pluskal_enammol_5003_G18_id
QBPUOAJBMXXBNU-UHFFFAOYSA-N	QBPUOAJBMXXBNU	O=C(O)c1cc(-c2ccccc2)n[nH]1	O=C(O)c1cc(-c2ccccc2)n[nH]1	3-phenyl-1H-pyrazole-5-carboxylic acid	3-phenyl-1H-pyrazole-5-carboxylic acid;5-Phenyl-1H-pyrazole-3-carboxylic acid;5071-61-4;1134-49-2;3-Phenylpyrazole-5-carboxylic acid;1H-Pyrazole-3-carboxylic acid, 5-phenyl-;5-Phenyl-2H-pyrazole-3-carboxylic acid;Pyrazole-5-carboxylic acid, 3-phenyl-;MFCD01248821;5-Phenyl-1H-pyrazole-3-carboxylicacid;CHEMBL397785;MFCD05170017;SMR000124836;BRN 0609874;Pyrazole-3-carboxylic acid, 5-phenyl-;1H-Pyrazole-3-carboxylicacid, 5-phenyl-;SCHEMBL69492;MLS000067411;MLS001065888;MLS003585704;CHEBI:92735;DTXSID60150398;2-Bromo-2,6-difluoroacetophenone;HMS1648H01;HMS2206M19;HMS3356K22;KUC107418N;5-Phenylpyrazole-3-carboxylic acid;AMY11889;5-phenyl-3-pyrazole carboxylic acid;BDBM50241312;STK387518;STK560194;AKOS000263428;AKOS000271465;AKOS005485835;AB08419;CCG-202902;CS-W022423;FS-1871;KSC-20-088;PS-3041;NCGC00342274-01;AC-26517;AS-82144;SY004192;3-(phenyl)-1H-pyrazole-5-carboxylic acid;3-phenyl-1H-pyrazol-2-ium-5-carboxylate;5-Phenyl-1H-pyrazole-3-carboxylic acid #;5-PHENYL-PYRAZOLE-3-CARBOXYLIC ACID;BB 0219050;EU-0099922;FT-0678418;FT-0713944;P2021;EN300-14809;3-Phenyl-1H-pyrazole-5-carboxylic acid, 97%;F52631;AB00463493-03;AB01334874-02;A871479;SR-01000597145;5-Phenyl-1H-pyrazole-3-carboxylic acid, AldrichCPR;J-002966;J-513035;J-517915;SR-01000597145-1;Q27164500;F0348-3292;Z104442688	188.058577	1.34017	both	enammol	pluskal_enammol_5003_G19_id
QRFCJPBEPZZXEE-UHFFFAOYSA-N	QRFCJPBEPZZXEE	O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1	O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1	7311-93-5	7311-93-5;3-(Piperidin-1-ylsulfonyl)benzoic acid;3-(Piperidine-1-sulfonyl)benzoic acid;3-(Piperidinosulfonyl)benzenecarboxylic acid;3-(Piperidine-1-sulfonyl)-benzoic acid;3-piperidin-1-ylsulfonylbenzoic acid;MFCD00760901;Benzoic acid,3-(1-piperidinylsulfonyl)-;Oprea1_803406;AG-205/06468016;SCHEMBL1001537;DTXSID90354281;QRFCJPBEPZZXEE-UHFFFAOYSA-N;HMS1580G10;3-(1-piperidinylsulfonyl)benzoic acid;3-(Piperidin-1-ylsulfonyl)benzoicacid;AKOS000114632;KA-0725;SB43147;3-(Piperidin-1-ylsulphonyl)benzoic acid;SY081477;BB 0237871;CS-0155255;EU-0001412;FT-0681141;3-(PIPERIDINE-1-SULFONYL)-BENZOICACID;EN300-00277;D71196;AB00080329-01;A866141;SR-01000399033;SR-01000399033-1;Z53033932;F2169-0637	269.072179	1.39668	both	enammol	pluskal_enammol_5003_G19_id
KJQILHKNEOBPPU-UHFFFAOYSA-N	KJQILHKNEOBPPU	Cc1ncc2ccc(C(=O)O)cn12	Cc1ncc2ccc(C(=O)O)cn12	3-methylimidazo[1,5-a]pyridine-6-carboxylic acid	3-methylimidazo[1,5-a]pyridine-6-carboxylic acid;1260777-34-1;3-Methylimidazo[1,5-a]pyridine-6-carboxylicAcid;SCHEMBL21816165;MFCD11042993;AKOS006306561;AT29055;EN300-201135;Z1198306509	176.058577	1.0172899999999998	positive	enammol	pluskal_enammol_5003_G19_id
DJYUEJBTYMHEGJ-UHFFFAOYSA-N	DJYUEJBTYMHEGJ	O=C(O)C1(CO)CCOCC1	O=C(O)C1(CO)CCOCC1	193022-99-0	193022-99-0;4-(Hydroxymethyl)oxane-4-carboxylic acid;4-(hydroxymethyl)tetrahydro-2H-pyran-4-carboxylic acid;MFCD18814952;2H-Pyran-4-carboxylicacid,tetrahydro-4-(hydroxymethyl)-(9CI);2H-Pyran-4-carboxylic acid, tetrahydro-4-(hydroxymethyl)-;SCHEMBL2029980;DTXSID10591530;DJYUEJBTYMHEGJ-UHFFFAOYSA-N;2H-Pyran-4-carboxylic acid, tetrahydro-4-(hydroxymethyl)- (9CI);AKOS022358152;SB15439;BS-18949;SY205496;CS-0449215;EN300-244909;4-hydroxymethyl-tetrahydropyran-4-carboxylic acid;4-(hydroxymethyl)tetrahydropyran-4-carboxylic acid;4-(Hydroxymethyl)tetrahydro-2H-pyran-4-carboxylicacid;Z1251353886	160.073559	-0.1399000000000003	negative	enammol	pluskal_enammol_5003_G19_id
BWDANXPJRCVMOB-UHFFFAOYSA-N	BWDANXPJRCVMOB	Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1	Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1	4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorobenzoic acid	4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorobenzoic acid;1152868-20-6;4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid;CWB86820;AKOS000260663;EN300-75198;4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorobenzoicacid;Z335441514	234.080456	1.9723	both	enammol	pluskal_enammol_5003_G19_id
JAMCGOPCUMNCPA-UHFFFAOYSA-N	JAMCGOPCUMNCPA	O=C(O)c1c(C2CCCC2)ncs1	O=C(O)c1c(C2CCCC2)ncs1	4-cyclopentyl-1,3-thiazole-5-carboxylic acid	4-cyclopentyl-1,3-thiazole-5-carboxylic acid;1461706-86-4;MFCD26407546;AKOS023419198;4-Cyclopentylthiazole-5-carboxylic Acid;SY151339;4-cyclopentyl-1,3-thiazole-5-carboxylicacid;EN300-129008;Z1620831549	197.05105	2.3894800000000007	both	enammol	pluskal_enammol_5003_G19_id
OMWFUEUNNVEJQA-UHFFFAOYSA-N	OMWFUEUNNVEJQA	CC(C)C(=O)Nc1ccc(C(=O)O)cc1	CC(C)C(=O)Nc1ccc(C(=O)O)cc1	4-(isobutyrylamino)benzoic acid	4-(isobutyrylamino)benzoic acid;28547-07-1;4-Isobutyramidobenzoic acid;4-(2-methylpropanoylamino)benzoic acid;Benzoic acid, 4-[(2-methyl-1-oxopropyl)amino]-;4-(2-methylpropanamido)benzoic acid;MFCD00448087;4-[(2-methylpropanoyl)amino]benzoic acid;4-Isobutyramidobenzoicacid;Cambridge id 5147629;4-isobutyrylaminobenzoic acid;Oprea1_146723;4-Isobutyrylamino-benzoic acid;CHEMBL334557;SCHEMBL7278525;OMWFUEUNNVEJQA-UHFFFAOYSA-N;HMS1579O04;KUC112604N;STK288040;AKOS000132464;4-(2-Methylpropionylamino)benzoic acid;SB77498;KSC-315-086-A03;LS-04046;CS-0210249;EN300-33616;F21116;AN-652/40055205;SR-01000405505;SR-01000405505-1;Z85880304	207.089543	1.54398	both	enammol	pluskal_enammol_5003_G19_id
GSWYSHNMCULROB-UHFFFAOYSA-N	GSWYSHNMCULROB	O=C(Nc1cccc(C(=O)O)c1)NC1CC1	O=C(Nc1cccc(C(=O)O)c1)NC1CC1	3-[(cyclopropylcarbamoyl)amino]benzoic acid	3-[(cyclopropylcarbamoyl)amino]benzoic acid;1146299-29-7;3-(cyclopropylcarbamoylamino)benzoic acid;3-(3-cyclopropylureido)benzoic acid;DTXSID901220935;BBL032058;MFCD11868512;STL316124;AKOS010198691;VS-10952;3-[(cyclopropylcarbamoyl)amino]benzoicacid;CS-0250562;EN300-51363;Benzoic acid, 3-[[(cyclopropylamino)carbonyl]amino]-;Z666084054;3-{[(CYCLOPROPYLAMINO)CARBONYL]AMINO}BENZOIC ACID	220.084792	1.23338	both	enammol	pluskal_enammol_5003_G19_id
IQORTEVXEXTVFA-UHFFFAOYSA-N	IQORTEVXEXTVFA	CN1CCC(=O)Nc2c1ccc(C(=O)O)c2	CN1CCC(=O)Nc2c1ccc(C(=O)O)c2	1-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid	1-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid;1247704-37-5;1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid;AKOS008148758;EN300-86472;Z852405022;1-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylicacid	220.084792	0.3472700000000002	positive	enammol	pluskal_enammol_5003_G20_id
LFIDZIWWYNTQOQ-UHFFFAOYSA-N	LFIDZIWWYNTQOQ	O=C(O)c1ccc(-n2ccnc2)cc1	O=C(O)c1ccc(-n2ccnc2)cc1	4-(1H-Imidazol-1-yl)benzoic acid	4-(1H-Imidazol-1-yl)benzoic acid;17616-04-5;4-(1-imidazolyl)benzoic acid;4-imidazol-1-ylbenzoic acid;4-(imidazol-1-yl)benzoic acid;4-(1H-imidazol-1-yl)benzoicacid;MFCD00586645;4-(IMIDAZOL-1-YL)-BENZOIC ACID;Benzoic acid, 4-(1H-imidazol-1-yl)-;4-(1H-Imidazole-1-yl)benzoic acid;SDCCGMLS-0066008.P001;Oprea1_400367;SCHEMBL62049;YSZC534;4-imidazol-1-yl benzoic acid;4-imidazol-1-yl-benzoic acid;CHEMBL4543910;AMY4761;DTXSID90353057;LFIDZIWWYNTQOQ-UHFFFAOYSA-N;4-(1H-Imidazol -1-yl)benzoic acid;AKOS000260659;AC-2821;AC-2826;PS-4292;OXAZOLE-5-CARBOXYLICACIDHYDRAZIDE;SY003057;CS-0110912;FT-0616791;I1017;EN300-24282;A24844;J-640093;J-800096;W-206233;Z175791402	188.058577	1.32578	positive	enammol	pluskal_enammol_5003_G20_id
DWCFVNOTHMYLBS-UHFFFAOYSA-N	DWCFVNOTHMYLBS	CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)O	CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)O	2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid	2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;1008987-50-5;2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid;2-Ethanesulfonyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid;MFCD03964556;AKOS000116537;AKOS017265593;CS-0219651;EN300-04574;SR-01000039460;SR-01000039460-1;Z54081267;2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylicacid	269.072179	0.7381800000000003	negative	enammol	pluskal_enammol_5003_G20_id
VFRODOHJPWZONY-UHFFFAOYSA-N	VFRODOHJPWZONY	Cc1nc2c(CCCC2C(=O)O)s1	Cc1nc2c(CCCC2C(=O)O)s1	933733-23-4	933733-23-4;2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;2-methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylic acid;SCHEMBL907463;AKOS022695930;FT-0733439;EN300-175946;Z1262529169;2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylicacid	197.05105	1.79189	positive	enammol	pluskal_enammol_5003_G20_id
JRQWUONIXFUCPM-UHFFFAOYSA-N	JRQWUONIXFUCPM	O=C(O)C1CCCCN1C(=O)c1cnccc1	O=C(O)C1CCCCN1C(=O)c1cnccc1	67691-59-2	67691-59-2;1-(pyridine-3-carbonyl)piperidine-2-carboxylic acid;1-(pyridin-3-ylcarbonyl)piperidine-2-carboxylic acid;1-Nicotinoylpiperidine-2-carboxylic acid;1-(3-Pyridinylcarbonyl)-2-piperidine-carboxylic acid;SCHEMBL7592715;DTXSID80585507;JRQWUONIXFUCPM-UHFFFAOYSA-N;MFCD08444828;AKOS000129941;AKOS016340409;1-Nicotinoylpiperidine-2-carboxylicacid;SS-4591;N-nicotinoylpiperidine-2-carboxylic acid;N-nicotinoyl piperidine-2-carboxylic acid;BB 0262404;CS-0263414;EN300-86716;Z228588618	234.100442	1.10619	both	enammol	pluskal_enammol_5003_G20_id
KGMCJQLLJVFPSK-UHFFFAOYSA-N	KGMCJQLLJVFPSK	O=C(O)Cc1cc2c(cc1)nc[nH]2	O=C(O)Cc1cc2c(cc1)nc[nH]2	473895-86-2	"473895-86-2;2-(1H-Benzo[d]imidazol-6-yl)acetic acid;(1H-Benzoimidazol-5-yl)-acetic acid;2-(3H-benzimidazol-5-yl)acetic acid;2-(1H-1,3-benzodiazol-5-yl)acetic acid;1H-benzimidazole-5-acetic acid;1H-benzimidazol-5-ylacetic acid;2-(1H-benzo[d]imidazol-5-yl)acetic acid;SCHEMBL980102;1H-benzimidazol-6-ylacetic acid;DTXSID00388835;KGMCJQLLJVFPSK-UHFFFAOYSA-N;1H-Benzimidazole-5-aceticacid(9CI);MFCD08690200;MFCD20524898;STK667591;AKOS000299074;AKOS022709362;CS-W005937;DS-7742;SB37277;NCGC00339791-01;2-(1H-Benzo[d]imidazol-6-yl)aceticacid;SY108144;FT-0740079;C75257;EN300-103691;AB01333433-02;A872164;""1H-Benzimidazole-5-aceticacid(9CI);2-(1H-Benzo[d]imidazol-6-yl)acetic acid"""	176.058577	0.7068699999999999	both	enammol	pluskal_enammol_5003_G20_id
DQZQBNKOVJNCRU-UHFFFAOYSA-N	DQZQBNKOVJNCRU	O=C(O)C1CCCN(c2nccnc2)C1	O=C(O)C1CCCN(c2nccnc2)C1	1-(Pyrazin-2-yl)piperidine-3-carboxylic acid	1-(Pyrazin-2-yl)piperidine-3-carboxylic acid;891392-96-4;1-pyrazin-2-ylpiperidine-3-carboxylic acid;1-(Pyrazin-2-yl)piperidine-3-carboxylicacid;SCHEMBL17110169;AKOS000139200;AKOS022475352;CCG-148345;KS-7379;EN300-30976;Z275027058	207.100777	0.3969899999999997	positive	enammol	pluskal_enammol_5003_G20_id
UZKOTNKGAPYGIF-UHFFFAOYSA-N	UZKOTNKGAPYGIF	COC(C(=O)O)C1CCOC1	COC(C(=O)O)C1CCOC1	2-methoxy-2-(oxolan-3-yl)acetic acid	2-methoxy-2-(oxolan-3-yl)acetic acid;1547513-00-7;2-methoxy-2-(oxolan-3-yl)aceticacid;AKOS021546519;EN300-298552	160.073559	0.1224999999999998	negative	enammol	pluskal_enammol_5003_G20_id
QTULSHJBUBOZOY-UHFFFAOYSA-N	QTULSHJBUBOZOY	Cc1cc(O)cc(=O)n1CCC(=O)O	Cc1cc(O)cc(=O)n1CCC(=O)O	3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid	3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid;904809-32-1;3-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRIDIN-1-YL)-PROPIONIC ACID;3-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)propanoic acid;3-(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)propanoic acid;starbld0025739;BBL031046;MFCD08568507;STL146748;AKOS000300400;AT19262;VS-10203;CS-0230354;EN300-103435;F3308-1186;Z1198180051;3-(4-hydroxy-6-methyl-2-oxo-2h-pyridin-1-yl)propanoic acid	197.068808	0.7197899999999999	both	enammol	pluskal_enammol_5003_G21_id
ABRISPFTOZIXMP-UHFFFAOYSA-N	ABRISPFTOZIXMP	Cn1nc2ccccc2c1C(=O)O	Cn1nc2ccccc2c1C(=O)O	2-Methyl-2H-indazole-3-carboxylic acid	"2-Methyl-2H-indazole-3-carboxylic acid;34252-44-3;2-methylindazole-3-carboxylic Acid;2H-Indazole-3-carboxylic acid, 2-methyl-;MFCD07368556;""Granisetron Hydrochloride Imp. G (EP); Granisetron Imp. G (EP); 2-Methyl-2H-indazole-3-carboxylic Acid; Granisetron Hydrochloride Impurity G; Granisetron Impurity G"";2-METHYL-2H-INDAZOLE-3-CARBOXYLICACID;7F74Q4NXW7;SCHEMBL1563562;DTXSID30427620;ABRISPFTOZIXMP-UHFFFAOYSA-N;AKOS006346248;CS-W006288;DS-2378;PB12449;PS-5151;BL000192;SY047052;FT-0671861;EN300-141608;2-Methyl-2H-indazole-3-carboxylic acid, AldrichCPR;J-509931;F2191-0050;Z1201624049;GRANISETRON HYDROCHLORIDE IMPURITY G [EP IMPURITY]"	176.058577	0.78837	both	enammol	pluskal_enammol_5003_G21_id
MHACZVWKWUMHRR-UHFFFAOYSA-N	MHACZVWKWUMHRR	O=C(O)c1ccccc1-n1cccn1	O=C(O)c1ccccc1-n1cccn1	2-(1H-pyrazol-1-yl)benzoic acid	2-(1H-pyrazol-1-yl)benzoic acid;55317-53-8;2-pyrazol-1-ylbenzoic Acid;2-(1-pyrazolyl)benzoic acid;2-(pyrazol-1-yl)benzoic acid;2-PYRAZOL-1-YL-BENZOIC ACID;MFCD03086184;2-(1-Pyrazolyl)benzoicAcid;BENZOIC ACID, 2-(1H-PYRAZOL-1-YL)-;SCHEMBL1339393;CHEMBL4550663;DTXSID20406202;MHACZVWKWUMHRR-UHFFFAOYSA-N;STK500648;AKOS000182156;AB13118;AC-2823;SY003054;TS-02645;FT-0679546;EN300-39877;2-(1H-Pyrazol-1-yl)benzoic acid, AldrichCPR;A830589;J-505360;F1903-0386;Z316122464;LT8	188.058577	1.32578	both	enammol	pluskal_enammol_5003_G21_id
PTCRANCXVJYTOZ-UHFFFAOYSA-N	PTCRANCXVJYTOZ	O=C(O)C(c1ccccc1)N1CCS(=O)(=O)CC1	O=C(O)C(c1ccccc1)N1CCS(=O)(=O)CC1	446276-14-8	446276-14-8;2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)-2-phenylacetic acid;2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetic acid;SCHEMBL12468363;2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-2-phenylacetic acid;MFCD02081980;AKOS005079050;CS-0257662;EN300-67496;11P-619;(1,1-Dioxido-4-thiomorpholinyl)(phenyl)acetic acid;2-(1,1-Dioxidothiomorpholino)-2-phenylacetic acid;2-(1,1-Dioxo-4-thiazinan-4-yl)-2-phenylacetic acid;Z385449556;2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)-2-phenylaceticacid	269.072179	0.4879899999999999	both	enammol	pluskal_enammol_5003_G21_id
OKAPMSWGSBQSMX-UHFFFAOYSA-N	OKAPMSWGSBQSMX	O=C(O)C1CC(=O)N(Cc2ccccn2)C1	O=C(O)C1CC(=O)N(Cc2ccccn2)C1	845546-25-0	845546-25-0;5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid;5-OXO-1-(2-PYRIDINYLMETHYL)-3-PYRROLIDINECARBOXYLIC ACID;5-Oxo-1-pyridin-2-ylmethyl-pyrrolidine-3-carboxylic acid;5-oxo-1-[(pyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid;MFCD06804433;OKAPMSWGSBQSMX-UHFFFAOYSA-N;SCHEMBL3996784;5-Oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylicacid;DTXSID20406484;VIB54625;BBL000572;STK506750;AKOS000143113;AKOS016340854;BP-11199;VS-00649;BB 0217749;CS-0117361;FT-0699044;EN300-33574;A864090;AO-365/43467507;5-Oxo-1-pyridin-2-ylmethyl-pyrrolidine-3-carboxylicacid;F6782-4249;Z240089724;3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-pyridinylmethyl)-;5-Oxo-1-(2-pyridinylmethyl)-3-pyrrolidine carboxylic acid;5-Oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxylic acid, AldrichCPR	220.084792	0.4599900000000001	both	enammol	pluskal_enammol_5003_G21_id
TXAFIGZHASGILY-UHFFFAOYSA-N	TXAFIGZHASGILY	O=C(O)C1CCN(c2nccnc2)CC1	O=C(O)C1CCN(c2nccnc2)CC1	606104-21-6	606104-21-6;1-(Pyrazin-2-yl)piperidine-4-carboxylic acid;1-pyrazin-2-ylpiperidine-4-carboxylic acid;1-Pyrazin-2-yl-piperidine-4-carboxylic acid;1-(Pyrazin-2-yl)piperidine-4-carboxylicacid;4-Piperidinecarboxylicacid,1-pyrazinyl-(9CI);1-(2-Pyrazinyl)-4-piperidinecarboxylic acid;SCHEMBL1439167;DTXSID00362958;HMS1633P17;AKOS000143265;CCG-148344;KS-7076;CS-0245984;FT-0704264;EN300-31462;SR-01000328757;SR-01000328757-1;Z275026966	207.100777	0.3969899999999997	both	enammol	pluskal_enammol_5003_G21_id
GHTDODSYDCPOCW-UHFFFAOYSA-N	GHTDODSYDCPOCW	O=C(O)c1ccc2cc[nH]c2c1	O=C(O)c1ccc2cc[nH]c2c1	Indole-6-carboxylic acid	"Indole-6-carboxylic acid;1H-Indole-6-carboxylic acid;1670-82-2;6-carboxyindole;261352-47-0;MFCD00210441;1H-INDOLE-6-CARBOXYLICACID, RADICAL ION(1+) (9CI);CHEMBL1229732;6-Indolecarboxylic acid;MLS000039633;1F1;6-carboxy-1H-indole;4ej8;indol-6-carboxylic acid;6-indole carboxylic acid;indole 6-carboxylic acid;Maybridge4_003509;1H-Indole-6-carboxylicacid;""6-Indolecarboxylic acid;Indole-6-carboxylic acid"";Oprea1_870961;SCHEMBL50542;""1H-indole-6-carbons&#xe4;ure"";1H-Indole-6-carboxylic acid #;Indole-6-carboxylic acid, 97%;HMS1530P11;HMS2158J13;HMS3308H18;BCP26387;BDBM50266945;STK503806;AKOS000264713;AC-3144;CS-W016136;FS-1724;HY-W015420;PB12137;SB10578;NCGC00068410-02;SMR000037044;SY004025;AM20030118;FT-0627226;FT-0655544;FT-0723541;I0663;EN300-39568;I-2350;BRD-K90468391-001-01-0;Q27452002;F2158-0225;Z385481296"	161.047678	1.3829699999999998	missing	enammol	pluskal_enammol_5003_G21_id
ZRTDMRNGVBHDRV-UHFFFAOYSA-N	ZRTDMRNGVBHDRV	O=C(O)CN1CCC(c2ccccc2)NC1=O	O=C(O)CN1CCC(c2ccccc2)NC1=O	2-(2-oxo-4-phenyl-1,3-diazinan-1-yl)acetic acid	2-(2-oxo-4-phenyl-1,3-diazinan-1-yl)acetic acid;1785450-15-8;AKOS026676216;EN300-304717;2-(2-oxo-4-phenyl-1,3-diazinan-1-yl)aceticacid;Z2523728407	234.100442	1.1728900000000002	both	enammol	pluskal_enammol_5003_G21_id
IENZCGNHSIMFJE-UHFFFAOYSA-N	IENZCGNHSIMFJE	O=C(O)c1ccc2[nH]ccc2c1	O=C(O)c1ccc2[nH]ccc2c1	Indole-5-carboxylic acid	Indole-5-carboxylic acid;1H-indole-5-carboxylic acid;1670-81-1;5-Carboxyindole;142396-03-0;MFCD00005678;5-indolecarboxylic acid;CHEMBL2018158;1H-Indole-5-carboxylic acid, radical ion(1+);Indole-5-carboxylic aicd;EINECS 216-799-6;indol-5-carboxylic acid;5-indole carboxylic acid;Indole 5-carboxylic acid;1H-Indole-5-carboxylicacid;SCHEMBL105928;Indole-5-carboxylic acid, 98%;Indole-5-carboxylic acid, 99%;DTXSID80168218;CHEBI:131778;IENZCGNHSIMFJE-UHFFFAOYSA-N;BCP27354;CS-D1057;STR02571;BDBM50195791;STK503793;AKOS000265424;AC-3143;CG-0516;SB10481;NCGC00342345-01;Indole-5-carboxylic acid, ~95% (TLC);SY004023;AM20061193;FT-0620501;I0029;EN300-69795;I-2338;I-2340;AB00443749-03;Indole-5-carboxylic acid, purum, >=98.0% (T);Q27455355;F2158-1505;Z1118536235;InChI=1/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12;4ZV	161.047678	1.3829699999999998	missing	enammol	pluskal_enammol_5003_G22_id
JUHPDXOIGLHXTC-UHFFFAOYSA-N	JUHPDXOIGLHXTC	O=C(O)c1c(C(F)(F)F)cc(F)cc1	O=C(O)c1c(C(F)(F)F)cc(F)cc1	4-Fluoro-2-(trifluoromethyl)benzoic acid	4-Fluoro-2-(trifluoromethyl)benzoic acid;141179-72-8;Benzoic acid, 4-fluoro-2-(trifluoromethyl)-;MFCD00040982;4-fluoro-2-trifluoromethylbenzoic acid;4-fluoro-2-(trifluoromethyl)benzoicacid;4-fluoro-2-(trifluoromethyl) benzoic acid;alpha,alpha,alpha,4-Tetrafluoro-o-toluic Acid;4-fluoro-2(trifluoromethyl)benzoic acid;SCHEMBL334641;JUHPDXOIGLHXTC-UHFFFAOYSA-;DTXSID90350849;BCP26763;CK2236;2-trifluoromethyl-4-fluorobenzoic acid;AKOS005255850;AC-3992;CS-W015235;PS-8049;SY013105;AM20060118;F0577;FT-0618446;EN300-69980;4-Fluoro-2-(trifluoromethyl)benzoic acid, 98%;4-Fluoro-2-(trifluoromethyl)benzoic acid, 97+%;J-007468;Z1123696306;InChI=1/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)	208.014742	2.43328	negative	enammol	pluskal_enammol_5003_G22_id
CZLHLNBYONOFSE-UHFFFAOYSA-N	CZLHLNBYONOFSE	CC(O)(Cn1ccccc1=O)C(=O)O	CC(O)(Cn1ccccc1=O)C(=O)O	1343767-07-6	1343767-07-6;2-hydroxy-2-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)propanoic acid;2-hydroxy-2-methyl-3-(2-oxopyridin-1(2H)-yl)propanoic acid;2-hydroxy-2-methyl-3-(2-oxopyridin-1-yl)propanoic acid;MFCD20333383;AKOS013795074;BS-12470;EN300-180172;Z1233164908;2-hydroxy-2-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)propanoicacid	197.068808	0.58379	both	enammol	pluskal_enammol_5003_G22_id
GLJUOVMZDLCEIZ-UHFFFAOYSA-N	GLJUOVMZDLCEIZ	CC1(C(=O)O)C2Cc3ccccc3C21	CC1(C(=O)O)C2Cc3ccccc3C21	1-methyl-1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxylic acid	1-methyl-1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxylic acid;1803570-83-3;1-methyl-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid;AKOS027196308;EN300-213708;Z1509079918;1-methyl-1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxylicacid	188.08373	1.93758	missing	enammol	pluskal_enammol_5003_G22_id
DJIVEMPXVXHZAE-GXSJLCMTSA-N	DJIVEMPXVXHZAE	CCN1C(=O)CC(C(=O)O)C1c1cnccc1	CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1	1955548-88-5	1955548-88-5;(2S,3S)-1-ethyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid;(2S,3S)-1-ethyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;rac-(2r,3r)-1-ethyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid;AKOS034810150;EN300-246526;Z2235803879;2031242-40-5	234.100442	1.0209899999999996	both	enammol	pluskal_enammol_5003_G22_id
ROBBWMKVNMSDPF-UHFFFAOYSA-N	ROBBWMKVNMSDPF	O=C(O)C1CCN(S(=O)(=O)c2ccccc2)CC1	O=C(O)C1CCN(S(=O)(=O)c2ccccc2)CC1	122891-92-3	122891-92-3;1-(phenylsulfonyl)piperidine-4-carboxylic acid;1-(phenylsulfonyl)-4-piperidinecarboxylic acid;1-(benzenesulfonyl)piperidine-4-carboxylic acid;1-Benzenesulfonyl-piperidine-4-carboxylic acid;4-Piperidinecarboxylic acid, 1-(phenylsulfonyl)-;MFCD00723116;Oprea1_179724;Oprea1_340598;IFLab1_000872;SCHEMBL2285784;DTXSID30353278;ROBBWMKVNMSDPF-UHFFFAOYSA-N;HMS1414H14;AR3212;BBL002406;STK347073;AKOS000121802;SB43560;BB 0248094;CS-0075443;EU-0036805;FT-0680304;N-benzenesulfonylpiperidine-4-carboxylic acid;1-(phenylsulfonyl)piperidine-4-carboxylicacid;EN300-00358;1-Benzenesulfonyl-piperidine-4-carboxylic  acid;3R-1011;A926005;1-BENZENESULFONYL-PIPERIDINE-4-CARBOXYLICACID;Z45524825;F0306-0032;667402-02-0	269.072179	1.0638899999999998	negative	enammol	pluskal_enammol_5003_G22_id
JEEDFPVACIKHEU-UHFFFAOYSA-N	JEEDFPVACIKHEU	O=C(O)Cc1c2ccccc2n[nH]1	O=C(O)Cc1c2ccccc2n[nH]1	2-(1H-indazol-3-yl)acetic acid	2-(1H-indazol-3-yl)acetic acid;26663-42-3;1H-Indazole-3-acetic acid;(1H-indazol-3-yl)-acetic acid;2-(2H-indazol-3-yl)acetic acid;MFCD08236726;1H-Indazol-3-ylacetic acid;2-(1H-Indazol-3-yl)aceticacid;azaindol-3-ylacetic acid;SCHEMBL462088;(2H-Indazol-3-yl)acetic acid;DTXSID50499521;AKOS000264025;(1H-INDAZOL-3-YL)-ACETICACID;AB43858;FS-3652;AC-17819;SY042874;A5256;CS-0043717;FT-0604103;EN300-52202;J-505350;Z335442472	176.058577	0.70687	both	enammol	pluskal_enammol_5003_G22_id
PLZYWTUVQMJZHL-UHFFFAOYSA-N	PLZYWTUVQMJZHL	Cc1nc2c(ccc(C(=O)O)c2)n1CCO	Cc1nc2c(ccc(C(=O)O)c2)n1CCO	279227-02-0	279227-02-0;1-(2-Hydroxyethyl)-2-methyl-1H-benzoimidazole-5-carboxylic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;1-(2-hydroxyethyl)-2-methyl-1H-benzimidazole-5-carboxylic acid;1-(2-Hydroxy-ethyl)-2-methyl-1H-benzoimidazole-5-carboxylic acid;1-(2-hydroxyethyl)-2-methyl-1h-benzo[d]imidazole-5-carboxylic acid;1-(2-hydroxyethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid;Oprea1_279625;Oprea1_373036;SCHEMBL1063039;DTXSID10353413;STK396329;AKOS000507781;CS-0450447;EN300-196400;SR-01000469934;SR-01000469934-1;Z991546588;1-(2-hydroxy-ethyl)-2-methyl-1H-benzoimidazole-5-carboxylic acid, AldrichCPR	220.084792	0.49738	both	enammol	pluskal_enammol_5003_G22_id
KAGOEWVNTGUFGW-UHFFFAOYSA-N	KAGOEWVNTGUFGW	O=C(O)c1c2ccccn2cc1	O=C(O)c1c2ccccn2cc1	Indolizine-1-carboxylic acid	Indolizine-1-carboxylic acid;90347-97-0;MFCD13178388;carboxyindolizine;Indolizine-1-carboxylicacid;SCHEMBL1490768;KAGOEWVNTGUFGW-UHFFFAOYSA-N;AKOS023410730;SB39753;AS-83395;SY198993;FT-0749709;E84973;EN300-209024;Z1255495002	161.047678	1.36858	positive	enammol	pluskal_enammol_5003_H3_id
UVOIDJPTVVIJKT-UHFFFAOYSA-N	UVOIDJPTVVIJKT	O=C(O)C1CC12CCc1ccccc12	O=C(O)C1CC12CCc1ccccc12	1250150-08-3	1250150-08-3;2',3'-dihydrospiro[cyclopropane-1,1'-indene]-3-carboxylic acid;spiro[cyclopropane-2,1-indane]-1-carboxylic acid;MFCD16744607;spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;2',3'-dihydrospiro[cyclopropane-1,1'-indene]-2-carboxylic acid;SCHEMBL19030466;AKOS011675721;AS-79322;SY193965;CS-0270375;EN300-95867;P20753;Z979743412;2',3'-dihydrospiro[cyclopropane-1,1'-indene]-3-carboxylicacid;2 inverted exclamation mark ,3 inverted exclamation mark -Dihydrospiro[cyclopropane-1,1 inverted exclamation mark -indene]-2-carboxylic Acid	188.08373	1.86568	missing	enammol	pluskal_enammol_5003_H3_id
APHHENCGZSWPAP-UHFFFAOYSA-N	APHHENCGZSWPAP	CCc1nccn1-c1c(C(=O)O)c(C)nn1C	CCc1nccn1-c1c(C(=O)O)c(C)nn1C	1293064-74-0	1293064-74-0;5-(2-ethyl-1H-imidazol-1-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid;5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid;AKOS010665616;EN300-160369;5-(2-ethyl-1H-imidazol-1-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylicacid	234.111676	0.8206799999999999	positive	enammol	pluskal_enammol_5003_H3_id
LNARMXLVVGHCRP-UHFFFAOYSA-N	LNARMXLVVGHCRP	O=C(O)c1c(C(F)(F)F)cccc1F	O=C(O)c1c(C(F)(F)F)cccc1F	2-Fluoro-6-(trifluoromethyl)benzoic acid	2-Fluoro-6-(trifluoromethyl)benzoic acid;32890-94-1;Benzoic acid, 2-fluoro-6-(trifluoromethyl)-;MFCD00040981;6-fluoro-2-trifluoromethylbenzoic acid;2-fluoro-6-trifluoromethylbenzoic acid;alpha,alpha,alpha,6-Tetrafluoro-o-toluic Acid;SCHEMBL503596;AMY2978;DTXSID40350793;BBL027960;CK2237;STK802264;AKOS005258423;AB01843;AC-3990;PS-8048;2-Fluoro-6-(trifluoromethyl)benzoicacid;2-fluoro-6-trifluoromethyl-benzoic acid;AM808184;SY049349;F0757;FT-0612383;EN300-97669;A20058;2-Fluoro-6-(trifluoromethyl)benzoic acid, 99%;J-018919;Z1269121214	208.014742	2.43328	negative	enammol	pluskal_enammol_5003_H3_id
IPLQMIIYVXKZFU-UHFFFAOYSA-N	IPLQMIIYVXKZFU	O=C(O)Cc1cc2c(cc1)[nH]nc2	O=C(O)Cc1cc2c(cc1)[nH]nc2	2-(1H-INDAZOL-5-YL)ACETIC ACID	2-(1H-INDAZOL-5-YL)ACETIC ACID;933694-85-0;2-(1H-indazol-5-yl)aceticacid;SCHEMBL17871699;AKOS006313770;MB08210;CS-0056116;EN300-192370;Z1198264621	176.058577	0.70687	positive	enammol	pluskal_enammol_5003_H3_id
XINZZICRQFQURD-UHFFFAOYSA-N	XINZZICRQFQURD	O=C(O)c1ccccc1S(=O)(=O)N1CCCCC1	O=C(O)c1ccccc1S(=O)(=O)N1CCCCC1	2-(piperidin-1-ylsulfonyl)benzoic acid	2-(piperidin-1-ylsulfonyl)benzoic acid;746607-56-7;2-(piperidine-1-sulfonyl)benzoic acid;2-piperidin-1-ylsulfonylbenzoic acid;HMS1755L19;2-(piperidin-1-ylsulfonyl)benzoicacid;AKOS000117823;SB43399;TS-00891;EN300-09569;Z56983042	269.072179	1.39668	both	enammol	pluskal_enammol_5003_H3_id
KHVPFKGFPVPONL-UHFFFAOYSA-N	KHVPFKGFPVPONL	CN(C)Cc1c(F)ccc(C(=O)O)c1	CN(C)Cc1c(F)ccc(C(=O)O)c1	3-[(dimethylamino)methyl]-4-fluorobenzoic acid	3-[(dimethylamino)methyl]-4-fluorobenzoic acid;1344076-62-5;3-((Dimethylamino)methyl)-4-fluorobenzoic acid;AKOS012368086;CS-0243687;3-[(dimethylamino)methyl]-4-fluorobenzoicacid;EN300-267082;Z1080688692	197.085207	1.47608	positive	enammol	pluskal_enammol_5003_H3_id
LBXZUEMSUVQWIJ-UHFFFAOYSA-N	LBXZUEMSUVQWIJ	Cc1c(C(=O)O)cccc1N1CCNC1=O	Cc1c(C(=O)O)cccc1N1CCNC1=O	2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid	2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid;1343134-58-6;AKOS008154423;CS-0263948;EN300-91148;2-methyl-3-(2-oxoimidazolidin-1-yl)benzoicacid	220.084792	0.73279	positive	enammol	pluskal_enammol_5003_H3_id
MVSLMXUOSHYKID-UHFFFAOYSA-N	MVSLMXUOSHYKID	O=C(O)C12CC(c3ccccc3)(C1)C2	O=C(O)C12CC(c3ccccc3)(C1)C2	3-phenylbicyclo[1.1.1]pentane-1-carboxylic acid	3-phenylbicyclo[1.1.1]pentane-1-carboxylic acid;83249-04-1;MFCD00101889;3-Phenyl-bicyclo[1.1.1]pentane-1-carboxylic acid;Bicyclo[1.1.1]pentane-1-carboxylic acid, 3-phenyl-;SCHEMBL17467926;AKOS024255990;GS-8019;SB22141;SY156213;CS-0054570;EN300-152523;3-phenylbicyclo[1.1.1]pentane-1-carboxylicacid;EN300-8638727;Z1262513003	188.08373	2.13819	missing	enammol	pluskal_enammol_5003_H4_id
GIEHYCZYCZPMNY-UHFFFAOYSA-N	GIEHYCZYCZPMNY	O=C(O)C1CCCN(C(=O)C2CC2)C1	O=C(O)C1CCCN(C(=O)C2CC2)C1	926198-16-5	926198-16-5;1-(cyclopropylcarbonyl)piperidine-3-carboxylic acid;1-(Cyclopropanecarbonyl)piperidine-3-carboxylic acid;1-cyclopropanecarbonylpiperidine-3-carboxylic acid;1-(Cyclopropylcarbonyl)-3-piperidine-carboxylic acid;DTXSID301224472;MFCD09040653;AKOS000134284;AKOS016049030;SB41738;LS-10612;CS-0246665;EN300-33630;1-(Cyclopropanecarbonyl)piperidine-3-carboxylicacid;1-(Cyclopropylcarbonyl)-3-piperidinecarboxylic acid;Z85894377	197.105193	0.7195999999999998	both	enammol	pluskal_enammol_5003_H4_id
KAJLCBKTWRUQOI-UHFFFAOYSA-N	KAJLCBKTWRUQOI	Cn1cnc2c1ccc(C(=O)O)c2	Cn1cnc2c1ccc(C(=O)O)c2	53484-17-6	53484-17-6;1-Methyl-1H-benzimidazole-5-carboxylic acid;1-methyl-1H-benzo[d]imidazole-5-carboxylic acid;1-methylbenzimidazole-5-carboxylic acid;1-Methylbenzodiazole-5-carboxylic acid;CHEMBL3287369;1-methyl-1H-1,3-benzodiazole-5-carboxylic acid;MFCD06809665;1-methyl-5-benzimidazolecarboxylic acid;1H-Benzimidazole-5-carboxylic acid, 1-methyl-;1-Methyl-1H-1,3-benzimidazole-5-carboxylic acid;SCHEMBL599310;2-CHROMANECARBONYLCHLORIDE;AMY1935;DTXSID20406742;BDBM50017193;STK667575;1-methylbenzimidazol-5-carboxylic acid;AKOS000104227;AB91876;CS-W003360;KD-0764;SY024933;BB 0217051;FT-0646295;1-Methyl-1H-benzoimidazole-5-carboxylic acid;1-methyl-1H-benzo[d]imidazole-5-carboxylicacid;EN300-112717;A815457;A829621;A870710;1H-1,3-Benzimidazole-5-carboxylic acid, 1-methyl-;J-504851;J-504858;F2158-0653;Z356293884	176.058577	0.7883699999999998	positive	enammol	pluskal_enammol_5003_H4_id
QDABFWOLGXWIIX-UHFFFAOYSA-N	QDABFWOLGXWIIX	O=C(O)c1ccnn1C(F)F	O=C(O)c1ccnn1C(F)F	1-(difluoromethyl)-1H-pyrazole-5-carboxylic acid	1-(difluoromethyl)-1H-pyrazole-5-carboxylic acid;925199-97-9;2-(difluoromethyl)pyrazole-3-carboxylic acid;2-Difluoromethyl-2H-pyrazole-3-carboxylic acid;MFCD03420213;2-difluoromethyl-2 h-pyrazole-3-carboxylic acid;SCHEMBL2214779;DTXSID30390042;HMS1698M02;BBL016043;STK312961;AKOS000302346;SB85646;AS-43665;SY079418;CS-0262742;FT-0677657;EN300-83620;1-(difluoromethyl)-1H-pyrazole-5-carboxylicacid;Z1198162468;1-(Difluoromethyl)-1H-pyrazole-5-carboxylic acid, AldrichCPR	162.024084	0.92169	negative	enammol	pluskal_enammol_5003_H4_id
HKHYWOWHFRQNCZ-UHFFFAOYSA-N	HKHYWOWHFRQNCZ	Cc1c(C)cc(C2(C(=O)O)CCOCC2)cc1	Cc1c(C)cc(C2(C(=O)O)CCOCC2)cc1	4-(3,4-dimethylphenyl)oxane-4-carboxylic acid	4-(3,4-dimethylphenyl)oxane-4-carboxylic acid;1489920-11-7;AKOS012195624;CS-0243690;4-(3,4-dimethylphenyl)oxane-4-carboxylicacid;EN300-267177;Z1037521834;4-(3,4-dimethylphenyl)tetrahydro-2h-pyran-4-carboxylic acid	234.125594	2.2721100000000005	negative	enammol	pluskal_enammol_5003_H4_id
IFDRKBOTQQUOKG-UHFFFAOYSA-N	IFDRKBOTQQUOKG	Cc1cc(-n2ncc(C(=O)O)c2C(F)(F)F)ccc1	Cc1cc(-n2ncc(C(=O)O)c2C(F)(F)F)ccc1	1-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;786726-99-6;1-(m-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1H-Pyrazole-4-carboxylic acid, 1-(3-methylphenyl)-5-(trifluoromethyl)-;SCHEMBL2871525;DTXSID00585387;AKOS000201715;EN300-24541;A1-32151;J-503164;1-(m-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid;1-m-tolyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-(3-Methylphenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid	270.061612	2.5435800000000004	negative	enammol	pluskal_enammol_5003_H4_id
UGXKLEYJWXQPHC-UHFFFAOYSA-N	UGXKLEYJWXQPHC	CCn1cc(C(=O)O)c(C(F)(F)F)n1	CCn1cc(C(=O)O)c(C(F)(F)F)n1	1-ethyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid	1-ethyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid;155377-11-0;1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid;SCHEMBL1194806;UGXKLEYJWXQPHC-UHFFFAOYSA-M;UGXKLEYJWXQPHC-UHFFFAOYSA-N;MFCD17677442;STL584819;AKOS026726123;CS-0447319;EN300-196547;1-ethyl-3-trifluoromethylpyrazole-4-carboxylic acid;ethyl 3-trifluoromethyl-1H-pyrazole-4-carboxylic acid;F8888-2742;Z1269162818;1-ethyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxylicacid	208.045962	1.51058	negative	enammol	pluskal_enammol_5003_H4_id
OSTLIPJEMYVALT-UHFFFAOYSA-N	OSTLIPJEMYVALT	Cc1cn(-c2c(C(=O)O)c(C)nn2C)nc1	Cc1cn(-c2c(C(=O)O)c(C)nn2C)nc1	1183136-69-7	1183136-69-7;1,3-dimethyl-5-(4-methyl-1H-pyrazol-1-yl)-1H-pyrazole-4-carboxylic acid;1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazole-4-carboxylic acid;AKOS010093545;EN300-156078;Z600431462;2',4,5'-trimethyl-2'H-[1,3'-bipyrazole]-4'-carboxylic acid;1,3-dimethyl-5-(4-methyl-1H-pyrazol-1-yl)-1H-pyrazole-4-carboxylicacid	220.096026	0.5667	positive	enammol	pluskal_enammol_5003_H4_id
VCQFYQIKERUPIO-UHFFFAOYSA-N	VCQFYQIKERUPIO	O=C(O)C1(Cc2ccccc2)CCOCC1	O=C(O)C1(Cc2ccccc2)CCOCC1	4-benzyloxane-4-carboxylic acid	4-benzyloxane-4-carboxylic acid;1338494-64-6;4-Benzyltetrahydro-2H-pyran-4-carboxylic acid;4-Benzyltetrahydro-2H-pyran-4-carboxylicacid;AKOS012202288;KS-7502;CS-0242200;EN300-245956;Z1037344052	220.109944	2.05579	negative	enammol	pluskal_enammol_5003_H5_id
GTWXSZIQNTUNKR-UHFFFAOYSA-N	GTWXSZIQNTUNKR	O=C(O)c1ccc2occc2c1	O=C(O)c1ccc2occc2c1	1-Benzofuran-5-carboxylic acid	1-Benzofuran-5-carboxylic acid;90721-27-0;benzofuran-5-carboxylic acid;Benzo[b]furan-5-carboxylic acid;MFCD01006742;5-BENZOFURANCARBOXYLIC ACID;Benzofurane-5-carboxylic acid;4ctj;5-benzofuran carboxylic;benzofuran-5-carboxylicacid;SCHEMBL663873;DTXSID20344276;1-Benzofuran-5-carboxylic acid #;STK373641;AKOS000320425;CS-W005955;MB01638;SDCCGMLS-0065940.P001;AM804527;DS-11189;SY003675;FT-0607368;EN300-149548;J-519747;F2124-1206;Z1201620762	162.031694	1.64787	negative	enammol	pluskal_enammol_5003_H5_id
OQZOPIFSTNJPIM-UHFFFAOYSA-N	OQZOPIFSTNJPIM	CN1CCN(C(C(=O)O)c2ccccc2)CC1	CN1CCN(C(C(=O)O)c2ccccc2)CC1	2-(4-methylpiperazin-1-yl)-2-phenylacetic acid	2-(4-methylpiperazin-1-yl)-2-phenylacetic acid;347186-24-7;SCHEMBL753845;MFCD09718400;AKOS008113568;AS-43711;EN300-66803;2-(4-methylpiperazin-1-yl)-2-phenylaceticacid;Z351221552	234.136828	1.0049899999999996	positive	enammol	pluskal_enammol_5003_H5_id
URYBQPIPDBWRIK-UHFFFAOYSA-N	URYBQPIPDBWRIK	Cc1cn(CC(=O)O)nc1C(F)(F)F	Cc1cn(CC(=O)O)nc1C(F)(F)F	1823464-54-5	1823464-54-5;2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;[4-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;SCHEMBL23174789;URYBQPIPDBWRIK-UHFFFAOYSA-N;MFCD28962906;STL584175;AKOS030247577;EN300-233218;2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]aceticacid	208.045962	1.1855	negative	enammol	pluskal_enammol_5003_H5_id
IMEDZEDITFIMAK-UHFFFAOYSA-N	IMEDZEDITFIMAK	O=C(O)c1c[nH]c(=O)c2ccccc12	O=C(O)c1c[nH]c(=O)c2ccccc12	34014-51-2	34014-51-2;1-oxo-1,2-dihydro-4-isoquinolinecarboxylic acid;1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid;MFCD00140316;4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-;1-OXO-1,2-DIHYDRO-ISOQUINOLINE-4-CARBOXYLIC ACID;Bionet2_000184;1-Hydroxyisoquinoline-4-carboxylic acid;1-oxo-1,2-dihydro-4-isoquinolinecarboxylicacid;MLS000756060;SCHEMBL2676355;CHEMBL1483323;AMY5551;DTXSID20349120;IMEDZEDITFIMAK-UHFFFAOYSA-N;HMS1364I08;HMS2618E04;BBL028267;STL374031;STL521410;AKOS005069162;AKOS024064577;AC-31848;SMR000337737;SY064927;A6013;CS-0007678;FT-0639148;EN300-173241;10B-046;J-505040;Z1198151126;1-oxo-1,2-dihydro-4-isoquinolinecarboxylic acid, AldrichCPR;InChI=1/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14	189.042593	1.6430599999999995	both	enammol	pluskal_enammol_5003_H5_id
NDFVCSLNRIFJJR-UHFFFAOYSA-N	NDFVCSLNRIFJJR	O=C(O)C1COc2c1cc(Cl)cc2	O=C(O)C1COc2c1cc(Cl)cc2	93670-12-3	93670-12-3;5-CHLORO-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID;5-CHLORO-2,3-DIHYDROBENZOFURAN-3-CARBOXYLIC ACID;SCHEMBL10900755;NDFVCSLNRIFJJR-UHFFFAOYSA-N;AKOS006304815;AB56758;AT21372;EN300-137038;Z1198276236;5-CHLORO-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLICACID	198.008372	1.3834800000000005	negative	enammol	pluskal_enammol_5003_H5_id
NQHGQOVKJGGLKE-UHFFFAOYSA-N	NQHGQOVKJGGLKE	O=C(O)Cc1c[nH]c2ncccc12	O=C(O)Cc1c[nH]c2ncccc12	1912-42-1	1912-42-1;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid;1H-Pyrrolo[2,3-b]pyridine-3-acetic acid;(1H-Pyrrolo[2,3-b]pyridin-3-yl)-acetic acid;7-AZAINDOLE-3-ACETIC ACID;2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetic acid;(1H-Pyrrolo[2,3-b]pyridin-3-yl)acetic acid;MFCD10698203;SCHEMBL368017;CHEMBL394372;DTXSID40940719;NQHGQOVKJGGLKE-UHFFFAOYSA-N;AKOS011637561;PB20493;AS-50732;A4221;CS-0004136;FT-0748474;EN300-105676;P10981;(1H-pyrrolo[2,3-b]pyridine-3-yl)-acetic acid;Z978942538	176.058577	0.7068700000000001	positive	enammol	pluskal_enammol_5003_H5_id
UYFBRYHMQGKOMC-UHFFFAOYSA-N	UYFBRYHMQGKOMC	CC(C)(C)NC(=O)Nc1c(Cl)ccc(C(=O)O)c1	CC(C)(C)NC(=O)Nc1c(Cl)ccc(C(=O)O)c1	3-[(tert-butylcarbamoyl)amino]-4-chlorobenzoic acid	3-[(tert-butylcarbamoyl)amino]-4-chlorobenzoic acid;1042774-68-4;3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid;AKOS008113424;EN300-84748;3-[(tert-butylcarbamoyl)amino]-4-chlorobenzoicacid;Z352257134	270.07712	2.52288	both	enammol	pluskal_enammol_5003_H5_id
WQLJLPDGSLZYEP-UHFFFAOYSA-N	WQLJLPDGSLZYEP	O=C(O)c1cn2ccccc2n1	O=C(O)c1cn2ccccc2n1	Imidazo[1,2-a]pyridine-2-carboxylic acid	Imidazo[1,2-a]pyridine-2-carboxylic acid;64951-08-2;imidazo[1,2-a]pyridine-2-carboxylicacid;MFCD03419462;CHEMBL2324850;SCHEMBL118449;Alanine, 2-methyl-N-p-tolyl-;WQLJLPDGSLZYEP-UHFFFAOYSA-N;HMS1785A01;BCP00633;BBL040922;BDBM50427217;STK510061;imidazo[1,2-a]pyridine-2-carboxylic;AKOS000121717;AB14484;CS-W008320;FS-2303;AC-28043;SY004051;AM20061406;BB 0237214;FT-0648671;EN300-00834;J-521497;Imidazo[1,2-a]pyridine-2-carboxylic acid, AldrichCPR;Z56855459;F3119-0046;Imidazo[1,2-a]pyridine-2-carboxylic acid, technical grade, 85%	162.042927	0.7635799999999999	positive	enammol	pluskal_enammol_5003_H6_id
UZXSKGJRGZRUNL-UHFFFAOYSA-N	UZXSKGJRGZRUNL	COc1ccc(-c2ncc(C(=O)O)s2)cc1	COc1ccc(-c2ncc(C(=O)O)s2)cc1	884874-94-6	884874-94-6;2-(4-METHOXYPHENYL)-1,3-THIAZOLE-5-CARBOXYLIC ACID;2-(4-METHOXY-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID;2-(4-methoxyphenyl)thiazole-5-carboxylic acid;SCHEMBL4895408;STL451475;AKOS009332498;AB41710;SY105158;CS-0264656;EN300-93731;Z385373448	235.030314	1.61976	both	enammol	pluskal_enammol_5003_H6_id
PRZXHBOMTVGLPB-UHFFFAOYSA-N	PRZXHBOMTVGLPB	O=C(O)C1(Cc2ccccc2)CC1	O=C(O)C1(Cc2ccccc2)CC1	1-benzylcyclopropane-1-carboxylic acid	1-benzylcyclopropane-1-carboxylic acid;27356-91-8;1-Benzylcyclopropanecarboxylic acid;MFCD11848883;Cyclopropanecarboxylic acid, 1-(phenylmethyl)-;SCHEMBL923461;1-Benzylcyclopropanecarboxylicacid;DTXSID00340211;1-benzyl-cyclopropanecarboxylic acid;CBA35691;1-Benzylcyclopropanecarboxylic acid #;AKOS014312859;KS-7746;PB42444;SY119435;1-(Phenylmethyl)cyclopropanecarboxylic acid;CS-0183204;EN300-102352;P19120;A1-08451	176.08373	2.03919	missing	enammol	pluskal_enammol_5003_H6_id
CFDQXNKTGGIRFL-UHFFFAOYSA-N	CFDQXNKTGGIRFL	O=C(O)CC1OCCc2c1ccs2	O=C(O)CC1OCCc2c1ccs2	2-{4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetic acid	2-{4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetic acid;1258639-48-3;2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)acetic acid;AKOS026728573;EN300-68577;2-{4H,6H,7H-thieno[3,2-c]pyran-4-yl}aceticacid;6,7-Dihydro-4H-thieno[3,2-c]pyran-4-ylacetic acid;Z1095218812	198.035065	1.7271800000000002	missing	enammol	pluskal_enammol_5003_H6_id
OMMROWIAJMZSLF-UHFFFAOYSA-N	OMMROWIAJMZSLF	COc1ccc(C2(C(=O)O)CCCC2)cc1	COc1ccc(C2(C(=O)O)CCCC2)cc1	43050-28-8	43050-28-8;1-(4-Methoxyphenyl)cyclopentanecarboxylic acid;1-(4-Methoxyphenyl)cyclopentane-1-carboxylic acid;1-(4-Methoxyphenyl)-1-cyclopentanecarboxylic acid;Cyclopentanecarboxylic acid, 1-(4-methoxyphenyl)-;MFCD00001374;EINECS 256-063-1;NSC155172;Oprea1_075445;MLS000080526;SCHEMBL503291;CHEMBL1400602;DTXSID60195663;HMS2462H05;BBL027337;STK743530;AKOS000291350;AB90948;NSC 155172;NSC-155172;4,4-Dimethyl-2-vinyl-5(4H)-oxazolone;AS-68166;SMR000036950;SY180330;1-(4-Methoxyphenyl)cyclopentanecarboxylicacid;CS-0206252;EU-0067392;EN300-59918;1-(p-methoxyphenyl)-cyclopentanecarboxylic acid;Cyclopentanecarboxylicacid,1-(4-methoxyphenyl)-;F20010;1-(4-Methoxy-phenyl)-cyclopentanecarboxylic acid;SR-01000393650;SR-01000393650-1;Z361883604;1-(4-methoxyphenyl)-1-cyclopentanecarboxylic acid, AldrichCPR	220.109944	2.07448	missing	enammol	pluskal_enammol_5003_H6_id
AQMLVWABNFLPPA-UHFFFAOYSA-N	AQMLVWABNFLPPA	Cc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)no1	Cc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)no1	5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid	5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid;943130-82-3;MFCD07376124;AKOS013475921;SY159454;EN300-175128;Z1201049441;5-Methyl-3-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxylic Acid;5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylicacid	271.045628	2.82287	missing	enammol	pluskal_enammol_5003_H6_id
SDANCITUOADILO-UHFFFAOYSA-N	SDANCITUOADILO	O=C(O)c1c(O)c2ccccc2cn1	O=C(O)c1c(O)c2ccccc2cn1	4-hydroxyisoquinoline-3-carboxylic acid	4-hydroxyisoquinoline-3-carboxylic acid;22080-18-8;SCHEMBL8150746;CHEMBL4277608;4-hydroxyisoquinoline-3-carboxylicacid;AKOS022642967;EN300-205177;Z1255430500	189.042593	0.6930599999999998	both	enammol	pluskal_enammol_5003_H6_id
RBHQAIFXLJIFFM-UHFFFAOYSA-N	RBHQAIFXLJIFFM	Cc1cc(C(F)(F)F)nn1CC(=O)O	Cc1cc(C(F)(F)F)nn1CC(=O)O	345637-71-0	345637-71-0;2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid;(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-Methyl-3-(Trifluoromethyl)-1H-Pyrazol-1-Yl]Acetic Acid;[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid;2-(3-(Trifluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid;MFCD00297315;(5-Methyl-3-Trifluoromethyl-Pyrazol-1-Yl)-AceticAcid;ChemDiv3_014142;SCHEMBL30417;5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-acetic acid;DTXSID90344349;2-(5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)aceticacid;HMS1513C18;BBL039461;STK348656;AKOS000301751;CCG-202861;FS-1386;PB42600;IDI1_029940;SY063095;A6079;BB 0259315;CS-0042820;EU-0099906;FT-0716731;EN300-83477;Y10936;SR-01000596958;J-505712;SR-01000596958-1;(5-methyl-3-trifluoromethyl-pyrazol-1-yl)acetic acid;BRD-K28220557-001-02-0;5-methyl-3-(trifluoromethyl)-1H-pyrazole-1-acetic acid;F0850-6536;Z275146374;2-[5-Methyl-3-(trifluoromethyl)-1-pyrazolyl]acetic Acid;Acetic acid, 2-(3-trifluoromethyl-5-methyl-1-pyrazolyl)-;[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid #;(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid, AldrichCPR	208.045962	1.1855	both	enammol	pluskal_enammol_5003_H6_id
VUVDFZMYJYNLCH-UHFFFAOYSA-N	VUVDFZMYJYNLCH	O=C(O)c1c(-c2ccccc2)onc1	O=C(O)c1c(-c2ccccc2)onc1	5-Phenylisoxazole-4-carboxylic acid	5-Phenylisoxazole-4-carboxylic acid;76344-95-1;5-phenyl-4-isoxazolecarboxylic acid;5-phenyl-1,2-oxazole-4-carboxylic acid;4-Isoxazolecarboxylic acid, 5-phenyl-;SCHEMBL544183;DTXSID40564030;VUVDFZMYJYNLCH-UHFFFAOYSA-N;5-phenylisoxazol-4-carboxylic acid;MFCD05865189;5-(phenyl)isoxazole-4-carboxylic acid;AKOS005265058;LS-05967;5-Phenylisoxazole-4-carboxylic acid, 97%;BB 0262835;CS-0307955;E87988;EN300-102300;F2199-0102;Z808584790;4-Chloro-2-trifluoroacetoanilinehydrochloridehydrate(TheintermediateofEfavirenz)	189.042593	1.6050699999999998	negative	enammol	pluskal_enammol_5003_H7_id
GAGYDDATWSBNEG-UHFFFAOYSA-N	GAGYDDATWSBNEG	Cc1ccc(C2CC2C(=O)O)cc1	Cc1ccc(C2CC2C(=O)O)cc1	869941-94-6	869941-94-6;2-(p-Tolyl)cyclopropanecarboxylic acid;2-(4-methylphenyl)cyclopropanecarboxylic acid;2-(4-methylphenyl)cyclopropane-1-carboxylic acid;2-p-Tolyl-cyclopropanecarboxylic acid;MFCD05861681;2-(p-tolyl)cyclopropane-1-carboxylic acid;rac-(1r,2r)-2-(4-methylphenyl)cyclopropane-1-carboxylic acid, trans;NoName_674;(1S,2S)-2-(p-Tolyl)cyclopropanecarboxylic Acid;(1R,2R)-2-(p-Tolyl)cyclopropanecarboxylic Acid;SCHEMBL301501;SCHEMBL19628622;DTXSID00901543;2-p-tolylcyclopropanecarboxylic acid;BBL038142;MFCD19237715;MFCD20760262;STK347658;2-(p-Tolyl)cyclopropanecarboxylicacid;AKOS000311405;FS-1847;NCGC00340393-01;SY080401;SY266121;SY266122;CS-0264493;EN300-92892;F51901;AB01333194-02;A922939;2-(4-METHYLPHENYL)-1-CYCLOPROPANECARBOXYLIC ACID;Z450468392	176.08373	2.0737	missing	enammol	pluskal_enammol_5003_H7_id
DNCVTVVLMRHJCJ-UHFFFAOYSA-N	DNCVTVVLMRHJCJ	O=C(O)c1cc2c(cc1)cn[nH]2	O=C(O)c1cc2c(cc1)cn[nH]2	1H-Indazole-6-carboxylic acid	"1H-Indazole-6-carboxylic acid;704-91-6;1H-indazole-6-carboxylicacid;INDAZOLE-6-CARBOXYLIC ACID;MFCD06804571;2H-indazole-6-carboxylic acid;CHEMBL4867341;6-carboxyindazole;6-indazolecarboxylic acid;SCHEMBL260992;AMY9380;DTXSID30585471;DNCVTVVLMRHJCJ-UHFFFAOYSA-N;BCP23453;BBL104260;BDBM50578100;STL558387;1H-Indazole-6-carboxylic acid, 97%;AKOS000118108;PB18778;PS-5595;SY003903;A9294;BB 0255231;CS-0006078;FT-0647769;EN300-27462;A836900;J-504688;Z235348199;""1H-indazole-6-carboxylic acid;INDAZOLE-6-CARBOXYLIC ACID"""	162.042927	0.7779699999999998	both	enammol	pluskal_enammol_5003_H7_id
MSFNCZKXXFXTHP-UHFFFAOYSA-N	MSFNCZKXXFXTHP	Cc1c(C(=O)O)sc(NC2CC2)n1	Cc1c(C(=O)O)sc(NC2CC2)n1	2-(cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid	2-(cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid;162651-10-7;MFCD13176391;5-Thiazolecarboxylicacid,2-(cyclopropylamino)-4-methyl-(9CI);SCHEMBL8553614;5-thiazolecarboxylic acid, 2-(cyclopropylamino)-4-methyl-;DTXSID30625563;BBL032303;STK943279;AKOS005674017;VS-11147;CS-0217918;FT-0684286;EN300-92997;2-cyclopropylamino-4-methyl-thiazole-5-carboxylic acid;Z227976920;2-(cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxylicacid	198.046299	1.23399	positive	enammol	pluskal_enammol_5003_H7_id
VIHACMCJARYILD-UHFFFAOYSA-N	VIHACMCJARYILD	O=C(O)CCc1nc2c(cccc2F)[nH]1	O=C(O)CCc1nc2c(cccc2F)[nH]1	3-(4-fluoro-1H-1,3-benzodiazol-2-yl)propanoic acid	3-(4-fluoro-1H-1,3-benzodiazol-2-yl)propanoic acid;1183522-97-5;3-(4-fluoro-1H-benzimidazol-2-yl)propanoic acid;3-(4-Fluoro-1h-benzo[d]imidazol-2-yl)propanoic acid;AKOS009999241;EN300-101221;Z453429588	208.064806	1.23607	both	enammol	pluskal_enammol_5003_H7_id
WKBWRKZYENMFQB-UHFFFAOYSA-N	WKBWRKZYENMFQB	Cc1ccc(C2(C(=O)O)CCOCC2)cc1	Cc1ccc(C2(C(=O)O)CCOCC2)cc1	889940-11-8	889940-11-8;4-p-Tolyl-tetrahydro-pyran-4-carboxylic acid;4-(4-methylphenyl)oxane-4-carboxylic acid;4-(p-Tolyl)tetrahydro-2H-pyran-4-carboxylic acid;4-(4-methylphenyl)tetrahydro-2H-pyran-4-carboxylic acid;4-(4-Methylphenyl)tetrahydropyran-4-carboxylic acid;SCHEMBL16897539;DTXSID10589856;BBL025937;STL302607;AKOS000113700;VS-08161;CS-0259793;EN300-74237;4-p-tolyltetrahydro-2H-pyran-4-carboxylic acid;4-(p-Tolyl)tetrahydro-2H-pyran-4-carboxylicacid;Z390130614	220.109944	2.0184	missing	enammol	pluskal_enammol_5003_H7_id
BQQBMILQUDEPIK-UHFFFAOYSA-N	BQQBMILQUDEPIK	COc1ccccc1N1CC(C(=O)O)CC1=O	COc1ccccc1N1CC(C(=O)O)CC1=O	39629-90-8	39629-90-8;1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;1-(2-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;MFCD03724918;DTXSID60387920;1-(2-METHOXY-PHENYL)-5-OXO-PYRROLIDINE-3-CARBOXYLICACID;BBL007856;STK011822;AKOS000112029;AKOS016041006;BS-4438;BB 0217939;CS-0117214;FT-0677125;EN300-06661;A873606;1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylicacid;Z56943353;1-(2-Methoxyphenyl)-5-oxo-pyrrolidine-3-carboxylic acid;F1799-0551;1-(2-methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid, AldrichCPR	235.084458	0.2896799999999999	both	enammol	pluskal_enammol_5003_H7_id
KSRZOKMBEVEESD-UHFFFAOYSA-N	KSRZOKMBEVEESD	Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O	Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O	1-methyl-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid	1-methyl-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid;937625-15-5;1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylic acid;1-methyl-4-(piperidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid;AKOS000136408;CS-0247314;EN300-36405;Z319547500;1-methyl-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxylicacid	272.083078	0.7351799999999995	both	enammol	pluskal_enammol_5003_H7_id
RQLIRNHFEYPHIB-UHFFFAOYSA-N	RQLIRNHFEYPHIB	O=C(O)C1CCCN1C(=O)c1ccccc1O	O=C(O)C1CCCN1C(=O)c1ccccc1O	1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylic acid	1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylic acid;70491-02-0;(2-Hydroxybenzoyl)-DL-proline;SCHEMBL19474987;AKOS000132046;AKOS016900789;CS-0247718;EN300-37251;Z239130636	235.084458	0.5642799999999999	negative	enammol	pluskal_enammol_5003_H8_id
LUVSDPOJUUVAES-UHFFFAOYSA-N	LUVSDPOJUUVAES	COC(C)(C(=O)O)c1ccccc1F	COC(C)(C(=O)O)c1ccccc1F	2-(2-fluorophenyl)-2-methoxypropanoic acid	2-(2-fluorophenyl)-2-methoxypropanoic acid;1247392-62-6;SCHEMBL8308824;MFCD14635180;AKOS010598321;BS-12450;2-(2-fluorophenyl)-2-methoxypropanoicacid;CS-0237192;EN300-179642;F2148-0833;Z803492282	198.069222	1.71719	missing	enammol	pluskal_enammol_5003_H8_id
WPHLSUZYGLDCSL-UHFFFAOYSA-N	WPHLSUZYGLDCSL	O=C(O)c1c(O)c2c(cc1)C(O)CCC2	O=C(O)c1c(O)c2c(cc1)C(O)CCC2	1,5-dihydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid	1,5-dihydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;1038713-48-2;EN300-252595;1,5-dihydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylicacid	208.073559	0.8335599999999999	negative	enammol	pluskal_enammol_5003_H8_id
ISYUAFVYETYRPO-UHFFFAOYSA-N	ISYUAFVYETYRPO	O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1	O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1	1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxylic acid	1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxylic acid;1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid;251096-96-5;910481-87-7;1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid;1-(4-fluorobenzenesulphonyl)pyrrolidine-2-carboxylic acid;1-[(4-Fluorophenyl)sulfonyl]proline;proline, 1-[(4-fluorophenyl)sulfonyl]-;1-((4-Fluorophenyl)sulfonyl)pyrrolidine-2-carboxylic acid;Oprea1_225507;Oprea1_309293;MLS001166461;SCHEMBL893545;F0915-7763;CHEMBL1899580;DTXSID60346794;HMS2877F03;BKA09696;CCG-19483;MFCD00172808;STK164623;AKOS000122503;AKOS016037528;1-[(4-Fluorophenyl)sulfonyl]proline #;10G-430S;SMR000549518;EU-0076801;EN300-07180;SR-01000480154;SR-01000480154-1;Z45681509;1-((4-Fluorophenyl)sulfonyl)pyrrolidine-2-carboxylicacid;1-(4-Fluorophenylsulfonyl)pyrrolidine-2-carboxylic acid;1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic cid;1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidine carboxylic acid;1-[(4-Fluorophenyl)sulfonyl]-2-pyrrolidine-2-carboxylic acid	273.047107	0.95539	both	enammol	pluskal_enammol_5003_H8_id
PFDCGJCBLCCYJJ-UHFFFAOYSA-N	PFDCGJCBLCCYJJ	Cc1cc(C(=O)O)c(C2CC2)cc1	Cc1cc(C(=O)O)c(C2CC2)cc1	2-cyclopropyl-5-methylbenzoic acid	2-cyclopropyl-5-methylbenzoic acid;1525520-64-2;SCHEMBL23062945;2-cyclopropyl-5-methylbenzoicacid;AKOS019681367;EN300-257257;Z1436228520	176.08373	2.4064900000000007	missing	enammol	pluskal_enammol_5003_H8_id
KGKZHHIUOZGUNP-UHFFFAOYSA-N	KGKZHHIUOZGUNP	O=C(O)c1c2cn[nH]c2ccc1	O=C(O)c1c2cn[nH]c2ccc1	1H-Indazole-4-carboxylic Acid	1H-Indazole-4-carboxylic Acid;677306-38-6;INDAZOLE-4-CARBOXYLIC ACID;1H-Indazole-4-carboxylicacid;MFCD03840644;SCHEMBL260364;DTXSID40621137;KGKZHHIUOZGUNP-UHFFFAOYSA-N;BCP26658;CS-D0831;1H-Indazole-4-carboxylic acid, 97%;AKOS001415130;AC-7080;FS-3400;PB15762;NCGC00333662-01;BP-10398;SY003898;A9065;AM20040999;FT-0649949;EN300-28887;AB01148877-03;A835869;J-504683;J-650213;Z278090956	162.042927	0.7779699999999998	positive	enammol	pluskal_enammol_5003_H8_id
HCZHHEIFKROPDY-UHFFFAOYSA-N	HCZHHEIFKROPDY	O=C(O)c1cc(=O)c2ccccc2[nH]1	O=C(O)c1cc(=O)c2ccccc2[nH]1	kynurenic acid	kynurenic acid;4-Hydroxyquinoline-2-carboxylic acid;492-27-3;13593-94-7;Kynurenate;Transtorine;4-oxo-1,4-dihydroquinoline-2-carboxylic acid;Quinurenic acid;4-Hydroxyquinaldic acid;4-Hydroxy-2-quinolincarboxylic acid;Kinurenic acid;Kynuronic acid;1,4-Dihydro-4-oxoquinoline-2-carboxylic acid;2-Quinolinecarboxylic acid, 4-hydroxy-;4-Hydroxy-2-quinolinecarboxylic acid;4-Hydroxyquinaldinic acid;4-oxo-1H-quinoline-2-carboxylic acid;Quinaldic acid, 4-hydroxy-;KYNA;NSC 58973;kynurenic-acid;CHEBI:18344;NSC58973;NSC-58973;2-Carboxy-4-hydroxyquinoline;CHEMBL299155;H030S2S85J;4-Oxo-1,4-dihydro-quinoline-2-carboxylic acid;1,4-DIHYDRO-4-OXOQUINOLINE-2-CARBOXYLICACID;4-hydroxyquinoline-2-carboxylate;CCRIS 4428;SR-01000075455;EINECS 207-751-5;Kynurensaeure;UNII-H030S2S85J;4-Hydroxyquinaldate;KYA;MFCD00006753;4-hydroxy-Quinaldate;4-Hydroxyquinaldinate;Spectrum_001116;Tocris-0223;4-hydroxy-Quinaldic acid;Spectrum2_001342;Spectrum3_001390;Spectrum4_000814;Spectrum5_001318;Lopac-K-3375;Quinurenic acid|Kynurenate;Biomol-NT_000229;bmse000410;Kynurenic acid, >=98%;KYNURENIC ACID [MI];Lopac0_000716;Oprea1_032085;SCHEMBL22979;BSPBio_002980;KBioGR_001327;KBioSS_001596;MLS002172436;DivK1c_000309;SPECTRUM1500688;SPBio_001523;BPBio1_001350;GTPL2918;DTXSID8075417;4-Hydroxy-2-chinolincarbonsaeure;BDBM81975;HCZHHEIFKROPDY-UHFFFAOYSA-;HMS500P11;KBio1_000309;KBio2_001596;KBio2_004164;KBio2_006732;KBio3_002200;NINDS_000309;4-hydroxyquinolinium-2-carboxylate;HMS1736A10;HMS1921C20;HMS2269G22;HMS3262O13;HMS3266C13;HMS3411C03;HMS3675C03;HMS3885D20;4-Hydroxyquinoline-2-carboxylicacid;ALBB-014130;AMY18102;Tox21_500716;BBL027606;BDBM50233945;CCG-39280;HB0362;MFCD03197717;PDSP1_000132;PDSP2_000131;s4719;STL294769;STL301826;4-Hydroxy-quinoline-2-carboxylic acid;AKOS000118368;AKOS000277721;CS-W020664;DB11937;GS-3763;HY-W110662;LP00716;SB67494;SB67643;SDCCGSBI-0050694.P003;IDI1_000309;NSC_5280455;SMP1_000172;NCGC00015581-01;NCGC00015581-02;NCGC00015581-03;NCGC00015581-04;NCGC00015581-05;NCGC00015581-06;NCGC00015581-07;NCGC00015581-08;NCGC00015581-09;NCGC00015581-14;NCGC00024505-01;NCGC00024505-02;NCGC00024505-03;NCGC00024505-04;NCGC00024505-05;NCGC00024505-06;NCGC00024505-07;NCGC00261401-01;BK166244;CAS_492-27-3;SMR000112310;DB-008408;DB-081634;HY-100806;4-oxo-1,4-dihydroquinoline-2-carboxylicacid;BB 0262293;CS-0168103;EU-0100716;FT-0670692;FT-0683827;H0303;EN300-13998;C01717;K 3375;K-8900;S12153;A847277;AE-641/00585057;Q642217;J-006786;SR-01000075455-1;SR-01000075455-3;Z94602408;6F535706-B297-4930-A3FC-7A2823830118	189.042593	1.64306	both	enammol	pluskal_enammol_5003_H8_id
RVNXUDOVNWFLKL-UHFFFAOYSA-N	RVNXUDOVNWFLKL	Cc1cnc(N2CCCC(C(=O)O)C2)cc1	Cc1cnc(N2CCCC(C(=O)O)C2)cc1	1-(5-METHYLPYRIDIN-2-YL)PIPERIDINE-3-CARBOXYLIC ACID	1-(5-METHYLPYRIDIN-2-YL)PIPERIDINE-3-CARBOXYLIC ACID;954572-38-4;AKOS000151206;CS-0237810;EN300-187216;1-(5-METHYLPYRIDIN-2-YL)PIPERIDINE-3-CARBOXYLICACID	220.121178	1.2557	positive	enammol	pluskal_enammol_5003_H8_id
AASPGTOXCQXNOQ-UHFFFAOYSA-N	AASPGTOXCQXNOQ	CC(N)(C(=O)O)c1ccccc1Cl	CC(N)(C(=O)O)c1ccccc1Cl	2-amino-2-(2-chlorophenyl)propanoic Acid	2-amino-2-(2-chlorophenyl)propanoic Acid;500698-02-2;2-(2-chlorophenyl)alanine;SCHEMBL1159854;MFCD02662594;AKOS000175112;AKOS016051234;2-amino-2-(2-chlorophenyl)propanoicAcid;BS-12327;CS-0218021;EN300-97825;2-(2-Chlorophenyl)alanine (H-DL-aMePhg(2-Cl)-OH);Z317024842	199.040006	1.54379	positive	enammol	pluskal_enammol_5003_H9_id
PPQVAHVZIBDHDB-UHFFFAOYSA-N	PPQVAHVZIBDHDB	O=C(O)c1cnc(-c2ccccc2)o1	O=C(O)c1cnc(-c2ccccc2)o1	2-phenyloxazole-5-carboxylic acid	2-phenyloxazole-5-carboxylic acid;106833-79-8;2-Phenyl-1,3-oxazole-5-carboxylic acid;2-Phenyl-oxazole-5-carboxylic acid;5-Oxazolecarboxylic acid, 2-phenyl-;2-Phenyloxazole-5-carboxylicacid;EC-000.1791;SCHEMBL2007486;DTXSID40544993;PPQVAHVZIBDHDB-UHFFFAOYSA-N;MFCD08361772;AKOS006287894;CS-W006692;SB30463;DS-15258;SY015420;C71266;EN300-253794;2-Phenyl-1,3-oxazole-5-carboxylic acid, AldrichCPR;Z1198177237	189.042593	1.6050699999999998	both	enammol	pluskal_enammol_5003_H9_id
JIKAEHOGWAHVIJ-UHFFFAOYSA-N	JIKAEHOGWAHVIJ	COc1ccc(N2CC(C(=O)O)CC2=O)cc1	COc1ccc(N2CC(C(=O)O)CC2=O)cc1	1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;56617-47-1;1-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(4-Methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;MLS000123475;MFCD00227562;SMR000124066;1-(4-methoxyphenyl)pyrrolid-2-one-4-carboxylic acid;BRN 0226896;3-Pyrrolidinecarboxylic acid, 1-(4-methoxyphenyl)-5-oxo-;4-22-00-02895 (Beilstein Handbook Reference);Maybridge3_006831;Cambridge id 6714599;Oprea1_850628;SCHEMBL6270203;1-(4-Methoxyphenyl)pyrrolidin-2-one-4-carboxylic acid;CHEMBL1606764;Quinoline, 8-chloro-4-methyl-;BDBM48454;cid_2736758;DTXSID60972057;HMS1450G11;HMS2495G03;BBL008651;STK033196;AKOS000109262;AKOS016036769;MS-1258;IDI1_018218;NCGC00245399-01;BB 0217878;EU-0099938;FT-0677136;EN300-30779;AB00117144-01;A869883;1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylicacid;Z57474353;1-(4-Methoxyphenyl)-5-oxo-pyrrolidine-3-carboxylic acid;5-keto-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;F1799-0553;1-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-car boxylic acid;1-(4-methoxyphenyl)-5-oxidanylidene-pyrrolidine-3-carboxylic acid;1-(4-Methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR	235.084458	0.2896799999999994	both	enammol	pluskal_enammol_5003_H9_id
FNGZHLBOFSICNM-UHFFFAOYSA-N	FNGZHLBOFSICNM	COc1cc(C(=O)O)cc2c1OC(C)C2	COc1cc(C(=O)O)cc2c1OC(C)C2	7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid	7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;877825-71-3;SCHEMBL14907125;HMS1776M09;CKB82571;AKOS009085624;CS-0241814;EN300-23857;Z166624042;7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylicacid	208.073559	0.6825600000000001	missing	enammol	pluskal_enammol_5003_H9_id
UCXIWZIPSQJEPF-VHSXEESVSA-N	UCXIWZIPSQJEPF	Cc1cc(C2CC2C(=O)O)ccc1	Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1	rac-(1r,2r)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid	rac-(1r,2r)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid;(1R,2R)-2-(m-Tolyl)cyclopropanecarboxylic Acid;SCHEMBL7868650;AC8796;AKOS034819078;EN300-255235;(1R,2R)-2-(m-Tolyl)cyclopropane-1-carboxylic acid;Rel-(1R,2R)-2-(m-Tolyl)cyclopropane-1-carboxylic acid;Z2306910179;(1R,2R)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid	176.08373	2.0737	missing	enammol	pluskal_enammol_5003_H9_id
YQPINMZQOZZKPY-UHFFFAOYSA-N	YQPINMZQOZZKPY	CC1CCN(c2ncc(C(=O)O)cc2)CC1	CC1CCN(c2ncc(C(=O)O)cc2)CC1	6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid	6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;926248-50-2;SCHEMBL4252011;BMB24850;AKOS000127884;CS-0256992;EN300-65782;E86877;6-(4-methylpiperidin-1-yl)pyridine-3-carboxylicacid;Z330796012	220.121178	1.58078	positive	enammol	pluskal_enammol_5003_H9_id
WIRBKKOIWQAZNX-UHFFFAOYSA-N	WIRBKKOIWQAZNX	Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1	Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1	2-[2-(4-methyl-1,3-thiazol-5-yl)-1H-1,3-benzodiazol-1-yl]acetic acid	2-[2-(4-methyl-1,3-thiazol-5-yl)-1H-1,3-benzodiazol-1-yl]acetic acid;1094744-10-1;2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]acetic acid;AKOS008128232;CS-0264905;EN300-95236;E85029;Z394627226;2-(2-(4-Methylthiazol-5-yl)-1H-benzo[d]imidazol-1-yl)acetic acid;2-[2-(4-methyl-1,3-thiazol-5-yl)-1H-1,3-benzodiazol-1-yl]aceticacid	273.057198	1.68967	both	enammol	pluskal_enammol_5003_H9_id
QWJIWJWEGVAMEB-UHFFFAOYSA-N	QWJIWJWEGVAMEB	O=C(O)c1ccc2[nH]ccc2n1	O=C(O)c1ccc2[nH]ccc2n1	1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid	1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;872355-64-1;4-AZAINDOLE-5-CARBOXYLIC ACID;MFCD09965906;SCHEMBL288613;SCHEMBL288626;DTXSID40649816;QWJIWJWEGVAMEB-UHFFFAOYSA-N;AMY11810;AKOS006310383;PB13209;AS-34311;SY097470;1H-pyrrolo[3,2-b]pyridine-5-carboxylicacid;BB 0260908;CS-0052492;FT-0658755;EN300-147506;A842046;Z1198266778	162.042927	0.7779699999999998	both	enammol	pluskal_enammol_5003_H9_id
NTAGXJQHJQUOOA-UHFFFAOYSA-N	NTAGXJQHJQUOOA	O=C(O)C1CCc2ccccc2C1	O=C(O)C1CCc2ccccc2C1	1,2,3,4-Tetrahydro-2-naphthoic acid	"1,2,3,4-Tetrahydro-2-naphthoic acid;53440-12-3;1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;Tetralin-2-carboxylic acid;1,2,3,4-Tetrahydro-2-naphthalenecarboxylic acid;2-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-;MFCD00001741;1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid;EINECS 258-553-0;NSC408608;SCHEMBL367535;Tetrahydro-.beta.-naphthoic acid;AMY7764;DTXSID10871425;BCP26089;AKOS009158817;CS-W005360;FS-3781;NSC 408608;NSC-408608;SY046895;1,2,3,4-Tetrahydro-.beta.-naphthoic acid;FT-0640160;1,2,3,4-Tetrahydro-2-naphthoic acid, 98%;EN300-86135;1,2,3,4-tetrahydronaphthalen-2-carboxylic acid;AE-562/43460172;1,2,3,4-Tetrahydro-2-naphthalenecarboxylic acid #;F2173-1243;Z792377344;""1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;Tetralin-2-carboxylic acid"""	176.08373	1.76668	missing	enammol	pluskal_enammol_5003_H10_id
BDJQIXJYDWABPQ-UHFFFAOYSA-N	BDJQIXJYDWABPQ	Cc1c(Cl)ccc(C(N)C(=O)O)c1	Cc1c(Cl)ccc(C(N)C(=O)O)c1	2-amino-2-(4-chloro-3-methylphenyl)acetic acid	2-amino-2-(4-chloro-3-methylphenyl)acetic acid;1239646-77-5;SCHEMBL17352758;BDJQIXJYDWABPQ-UHFFFAOYSA-N;AKOS006320656;2-amino-2-(4-chloro-3-methylphenyl)aceticacid;EN300-129657;N12991;Z1198640890	199.040006	1.6233999999999995	missing	enammol	pluskal_enammol_5003_H10_id
JYIAZVFJRYLCBH-UHFFFAOYSA-N	JYIAZVFJRYLCBH	O=C(O)c1c(O)c2ncccc2cc1	O=C(O)c1c(O)c2ncccc2cc1	8-hydroxyquinoline-7-carboxylic acid	8-hydroxyquinoline-7-carboxylic acid;19829-79-9;8-Hydroxy-7-quinolinecarboxylic acid;7-Quinolinecarboxylic acid, 8-hydroxy-;MLS000738075;CHEMBL374569;MFCD00671539;NSC27445;7-carboxy-8-hydroxyquinoline;SCHEMBL1759043;DTXSID20282700;JYIAZVFJRYLCBH-UHFFFAOYSA-N;HMS2762E14;8-hydroxyquinolin-7-carboxylic acid;NSC35082;8-hydroxyquinoline 7-carboxylic acid;BBL102771;BDBM50370827;NSC-27445;NSC-35082;STL556577;AKOS006230410;CS-W015954;SB68096;AS-37866;SMR000393747;FT-0637915;H0877;EN300-45043;8-Hydroxy-7-quinolinecarboxylic acid, AldrichCPR;Z440622792	189.042593	0.69306	both	enammol	pluskal_enammol_5003_H10_id
COYPLDIXZODDDL-UHFFFAOYSA-N	COYPLDIXZODDDL	O=C(O)c1cc2c(cc1)nc[nH]2	O=C(O)c1cc2c(cc1)nc[nH]2	15788-16-6	15788-16-6;1H-Benzimidazole-5-carboxylic acid;5-Benzimidazolecarboxylic acid;1H-benzo[d]imidazole-5-carboxylic acid;1H-benzimidazole-6-carboxylic acid;Benzimidazole-5-carboxylic acid;3H-benzo[d]imidazole-5-carboxylic acid;3H-benzimidazole-5-carboxylic acid;MFCD00011555;1H-1,3-benzodiazole-6-carboxylic acid;1H-1,3-Benzodiazole-5-Carboxylic Acid;1H-Benzimidazole-5-carboxylicacid;1H-Benzoimidazole-5-carboxylic acid;5-Benzimidazole carboxylic acid;CHEMBL1774061;1H-Benzimadazole-5-carboxylic acid;3H-benzo[d]imidazole-5-carboxylicacid;5-Carboxybenzimidazole;1H-Benzo[d]imidazole-6-carboxylic acid;SCHEMBL5946;Oprea1_100412;Oprea1_327730;Benzimidazol-5-carboxylic acid;5-benzimidazole-carboxylic acid;5-benzoimidazole carboxylic acid;COYPLDIXZODDDL-UHFFFAOYSA-;DTXSID70332648;HMS1757K02;STR02626;1-h-benzimidazole-5-carboxylic acid;3H-benzoimidazole-5-carboxylic acid;5-Benzimidazolecarboxylic acid, 96%;BDBM50017194;CL3437;MFCD03225617;STK325324;1H-Benzimidazole-5-carboxylic acid #;1H-benzo[d]imidazole-5-carboxylicacid;1H-benzo[d]imidazole-5carboxylic acid;AKOS000119390;AKOS000267818;AB01058;AC-2664;CS-W002064;DS-0595;FS-2574;HY-W002064;NCGC00337578-01;SY002468;1H-BENZOIMIDAZOLE-6-CARBOXYLIC ACID;A3471;AM20050363;B1763;BB 0256530;BB 0258867;FT-0620037;EN300-17352;1H-benzimidazole-6-carboxylic acid, AldrichCPR;AB00443575-03;W-201426;Z56922116;F1791-0906;InChI=1/C8H6N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)	162.042927	0.7779699999999998	both	enammol	pluskal_enammol_5003_H10_id
YFYLMFXPYODSEB-UHFFFAOYSA-N	YFYLMFXPYODSEB	COc1cc2c(cc1)OCC(C(=O)O)C2	COc1cc2c(cc1)OCC(C(=O)O)C2	182570-26-9	182570-26-9;6-Methoxychroman-3-carboxylic acid;6-Methoxy-chroman-3-carboxylic acid;6-methoxychromane-3-carboxylic acid;6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;6-METHOXY-3-CHROMANECARBOXYLIC ACID;2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 3,4-DIHYDRO-6-METHOXY-;6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;MFCD10696117;6-Methoxychroman-3-carboxylicacid;SCHEMBL1519082;DTXSID60390333;YFYLMFXPYODSEB-UHFFFAOYSA-N;6-methoxy-3-chromancarboxylic acid;MFCD04114628;STL532920;AKOS000265711;AKOS016042106;AB18720;AB56528;AB56545;CS-W001892;AS-42610;SY279040;BB 0260213;FT-0677781;EN300-36319;(3R)-6-METHOXYCHROMANE-3-CARBOXYLIC ACID;(3S)-6-METHOXYCHROMANE-3-CARBOXYLIC ACID;A854194;SR-01000325174;J-011684;SR-01000325174-1;Z228588488	208.073559	0.3513699999999999	negative	enammol	pluskal_enammol_5003_H10_id
MLQUPWHFFILBPO-UHFFFAOYSA-N	MLQUPWHFFILBPO	O=C(O)c1cc(Oc2nccs2)ccc1	O=C(O)c1cc(Oc2nccs2)ccc1	3-(1,3-thiazol-2-yloxy)benzoic acid	3-(1,3-thiazol-2-yloxy)benzoic acid;1247625-79-1;3-(1,3-thiazol-2-yloxy)benzoicacid;AKOS008146796;CS-0262031;EN300-80966;Z815710796	221.014664	1.6540700000000002	both	enammol	pluskal_enammol_5003_H10_id
PMPCVGQVNAPMHY-UHFFFAOYSA-N	PMPCVGQVNAPMHY	O=C(O)c1cc(C(F)(F)F)cc(N2CCCC2=O)c1	O=C(O)c1cc(C(F)(F)F)cc(N2CCCC2=O)c1	3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid	3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid;1244030-93-0;SCHEMBL12097649;AKOS010485480;CS-0257899;EN300-68447;F74499;3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoicacid;Z797664698;3-(2-oxo-pyrrolidin-1-yl)-5-trifluoromethyl-benzoic acid	273.061278	2.04037	both	enammol	pluskal_enammol_5003_H10_id
PFFDYWKDZICVIN-UHFFFAOYSA-N	PFFDYWKDZICVIN	Cc1cc(=O)n(CCC(=O)O)c2nn(C)cc12	Cc1cc(=O)n(CCC(=O)O)c2nn(C)cc12	1018165-46-2	1018165-46-2;3-(2,4-dimethyl-6-oxo-2,6-dihydro-7H-pyrazolo[3,4-b]pyridin-7-yl)propanoic acid;3-(2,4-Dimethyl-6-oxo-2H-pyrazolo[3,4-b]pyridin-7(6H)-yl)propanoic acid;MFCD09834315;3-(2,4-dimethyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid;3-{2,4-dimethyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl}propanoic acid;STK352840;AKOS005168430;CS-0264299;EN300-92542;3-(2,4-Dimethyl-6-oxo-2H-pyrazolo[3,4-b]pyridin-7(6H)-yl)propanoicacid	235.095691	0.9348799999999996	positive	enammol	pluskal_enammol_5003_H10_id
ONOJJCTXSDBVSP-UHFFFAOYSA-N	ONOJJCTXSDBVSP	O=C(O)c1cn2ccnc2cc1	O=C(O)c1cn2ccnc2cc1	Imidazo[1,2-a]pyridine-6-carboxylic acid	Imidazo[1,2-a]pyridine-6-carboxylic acid;139022-25-6;MFCD07021498;Imidazo[1,2-a]pyridine-6-carboxylicacid;SCHEMBL173528;1H-IMIDAZO[1,2-A]PYRIDINE-6-CARBOXYLIC ACID;DTXSID00427738;ONOJJCTXSDBVSP-UHFFFAOYSA-N;BCP17435;AKOS005071089;CS-W005545;PB10400;AC-26547;SY005596;Imidazo[1,2-a]pyridine-6-carboxylic?acid;imidazol[1,2-a]pyridine-6-carboxylic acid;AM20050806;FT-0647443;EN300-66821;A21888;7X-0867;Imidazo[1,2-a]pyridine-6-carboxylic acid, AldrichCPR;Z825455558	162.042927	0.7635799999999998	both	enammol	pluskal_enammol_5003_H11_id
BPKLMQYFJHGPQW-UHFFFAOYSA-N	BPKLMQYFJHGPQW	COc1c(F)cc(C(N)C(=O)O)cc1	COc1c(F)cc(C(N)C(=O)O)cc1	299166-66-8	299166-66-8;2-amino-2-(3-fluoro-4-methoxyphenyl)acetic acid;AMINO-(3-FLUORO-4-METHOXY-PHENYL)-ACETIC ACID;2-(3-Fluoro-4-methoxyphenyl)-DL-glycine;MFCD02662432;2-amino-2-(3-fluoro-4-methoxy-phenyl)acetic Acid;SCHEMBL3817028;DTXSID10398021;BPKLMQYFJHGPQW-UHFFFAOYSA-N;AKOS006278296;AS-66563;SY154234;Amino(3-fluoro-4-methoxyphenyl)acetic acid;CS-0450688;EN300-141981;N10890;Z1198160556;2-Amino-2-(3-fluoro-4-methoxyphenyl)acetic acid (H-Phg(3-F,4-OMe)-OH)	199.064471	0.4015799999999999	missing	enammol	pluskal_enammol_5003_H11_id
BXPLWIZOBIKMDO-UHFFFAOYSA-N	BXPLWIZOBIKMDO	O=C(O)c1c(C(F)(F)F)n(-c2ccccc2F)nc1	O=C(O)c1c(C(F)(F)F)n(-c2ccccc2F)nc1	1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;948293-85-4;5-(Trifluoromethyl)-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid;1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-(2-Fluoro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;CHEMBL5069722;SCHEMBL24802622;BXPLWIZOBIKMDO-UHFFFAOYSA-N;MFCD08446378;AKOS000137416;BS-44577;CS-0188484;EN300-29925;E74428;A1-32150;Z235361319;5-(Trifluoromethyl)-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylicacid;5-(Trifluoromethyl)-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	274.03654	2.4289700000000005	negative	enammol	pluskal_enammol_5003_H11_id
SOIKFRVPSFTGTC-UHFFFAOYSA-N	SOIKFRVPSFTGTC	CC(C)(C)CNC(=O)c1ccc(C(=O)O)cc1	CC(C)(C)CNC(=O)c1ccc(C(=O)O)cc1	4-[(2,2-dimethylpropyl)carbamoyl]benzoic acid	4-[(2,2-dimethylpropyl)carbamoyl]benzoic acid;1304943-12-1;4-(2,2-dimethylpropylcarbamoyl)benzoic acid;CHEMBL3452292;AKOS010412094;CS-0263182;4-[(2,2-dimethylpropyl)carbamoyl]benzoicacid;EN300-85467;Z763367638	235.120843	2.05128	both	enammol	pluskal_enammol_5003_H11_id
RSHLQDXUKBUQRK-UHFFFAOYSA-N	RSHLQDXUKBUQRK	O=C(O)c1nccc(-n2cccn2)c1	O=C(O)c1nccc(-n2cccn2)c1	4-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid	4-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid;1152523-86-8;4-pyrazol-1-ylpyridine-2-carboxylic acid;SCHEMBL21816271;CWB52386;AKOS008122250;EN300-80995;4-(1H-pyrazol-1-yl)pyridine-2-carboxylicacid;F1957-0078;Z381411784	189.053826	0.72078	positive	enammol	pluskal_enammol_5003_H11_id
NHRRSNXEZMRFKC-UHFFFAOYSA-N	NHRRSNXEZMRFKC	O=C(O)C1CC1Cc1ccccc1	O=C(O)C1CC1Cc1ccccc1	2-benzylcyclopropane-1-carboxylic acid	2-benzylcyclopropane-1-carboxylic acid;103986-55-6;Cyclopropanecarboxylic acid, 2-(phenylmethyl)-;2-Benzylcyclopropanecarboxylic acid;SCHEMBL6267681;2-Benzylcyclopropanecarboxylicacid;DTXSID00611251;MFCD16744627;AKOS011676849;SY137785;CS-0230255;EN300-102950;Z979743464	176.08373	1.89509	missing	enammol	pluskal_enammol_5003_H11_id
BPCKVRSSTCYOCV-UHFFFAOYSA-N	BPCKVRSSTCYOCV	O=C(O)c1csc(Nc2ccccn2)n1	O=C(O)c1csc(Nc2ccccn2)n1	232596-44-0	232596-44-0;2-[(pyridin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxylic acid;2-(2-Pyridylamino)-1,3-thiazole-4-carboxylic acid, 95%;SCHEMBL525588;BPCKVRSSTCYOCV-UHFFFAOYSA-N;AKOS015958069;MS-9628;EN300-77546;2-(Pyridin-2-ylamino)-thiazole-4-carboxylic acid;2-[(pyridin-2-yl)amino]-1,3-thiazole-4-carboxylicacid;F2145-0325;Z1197882536	221.025897	1.16397	both	enammol	pluskal_enammol_5003_H11_id
AUPVXELYDOKUDB-UHFFFAOYSA-N	AUPVXELYDOKUDB	O=C(O)c1ccc(OC2CCOC2)cc1	O=C(O)c1ccc(OC2CCOC2)cc1	4-(oxolan-3-yloxy)benzoic acid	4-(oxolan-3-yloxy)benzoic acid;1343204-85-2;4-(oxolan-3-yloxy)benzoicacid;SCHEMBL19859012;AKOS012867590;CS-0237847;EN300-187497;A1-02658;F2147-1353;Z1138838676	208.073559	1.03538	positive	enammol	pluskal_enammol_5003_H11_id
MRSGPOUTCALJOZ-UHFFFAOYSA-N	MRSGPOUTCALJOZ	CC1C(C(=O)O)C1c1ccccc1	CC1C(C(=O)O)C1c1ccccc1	2-methyl-3-phenylcyclopropane-1-carboxylic acid	2-methyl-3-phenylcyclopropane-1-carboxylic acid;24581-87-1;SCHEMBL19378754;AKOS023204149;2-methyl-3-phenylcyclopropane-1-carboxylicacid;EN300-196073;Z1262523517	176.08373	2.06599	missing	enammol	pluskal_enammol_5003_H12_id
VEJUUPQZBSPJHP-UHFFFAOYSA-N	VEJUUPQZBSPJHP	O=C(O)C1(Cc2ccc(C(F)(F)F)cc2)CCOC1	O=C(O)C1(Cc2ccc(C(F)(F)F)cc2)CCOC1	3-{[4-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxylic acid	3-{[4-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxylic acid;1281657-95-1;3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylic acid;AKOS012032644;EN300-206320;Z995182776;3-{[4-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxylicacid	274.081679	2.629780000000001	negative	enammol	pluskal_enammol_5003_H12_id
NDECZUSNAWDZJW-UHFFFAOYSA-N	NDECZUSNAWDZJW	O=C(O)c1c(C(F)(F)F)n(C2CC2)nn1	O=C(O)c1c(C(F)(F)F)n(C2CC2)nn1	1-cyclopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid	1-cyclopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid;1375244-62-4;1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid;SCHEMBL23153547;NDECZUSNAWDZJW-UHFFFAOYSA-N;AKOS026729658;AT23377;CS-0263943;EN300-91006;Z1259400776;1-cyclopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylicacid	221.041211	1.2205799999999998	missing	enammol	pluskal_enammol_5003_H12_id
FFVHBWCZMRJKOR-UHFFFAOYSA-N	FFVHBWCZMRJKOR	CC(C)C1CCc2c(cc(C(=O)O)c(=O)[nH]2)C1	CC(C)C1CCc2c(cc(C(=O)O)c(=O)[nH]2)C1	1267216-40-9	1267216-40-9;2-oxo-6-(propan-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid;2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;6-Isopropyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid;AKOS006118507;CS-0102379;EN300-73714;Z995160160;2-oxo-6-(propan-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxylicacid	235.120843	2.56976	both	enammol	pluskal_enammol_5003_H12_id
KZIBZKQKQUTVFS-UHFFFAOYSA-N	KZIBZKQKQUTVFS	O=C(O)c1noc(C(F)F)c1	O=C(O)c1noc(C(F)F)c1	5-(difluoromethyl)-1,2-oxazole-3-carboxylic acid	5-(difluoromethyl)-1,2-oxazole-3-carboxylic acid;1785023-01-9;5-(Difluoromethyl)isoxazole-3-carboxylic acid;AKOS024052322;AT36453;CS-0434091;EN300-305229;5-(difluoromethyl)-1,2-oxazole-3-carboxylicacid;F1913-0096;Z2583036316	163.008099	1.20098	missing	enammol	pluskal_enammol_5003_H12_id
YHLQWXNPKLIQMJ-UHFFFAOYSA-N	YHLQWXNPKLIQMJ	Cc1c(C(=O)O)sc(C(C)(C)C)n1	Cc1c(C(=O)O)sc(C(C)(C)C)n1	2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid	2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid;427896-41-1;2-(tert-Butyl)-4-methylthiazole-5-carboxylic acid;SCHEMBL301204;CSA89641;MFCD11207787;AKOS009327770;AT18882;EN300-60194;2-tert-Butyl-4-methylthiazole-5-carboxylic acid;2-(tert-Butyl)-4-methylthiazole-5-carboxylicacid;Z384974754	199.0667	2.2830900000000005	positive	enammol	pluskal_enammol_5003_H12_id
OZVZMPDVUMTGKV-NXEZZACHSA-N	OZVZMPDVUMTGKV	O=C(O)C1OCCOC1c1ccccc1	O=C(O)[C@@H]1OCCO[C@@H]1c1ccccc1	SCHEMBL22492114	SCHEMBL22492114;1969287-91-9;rac-(2r,3r)-3-phenyl-1,4-dioxane-2-carboxylic acid;(2R,3R)-3-phenyl-1,4-dioxane-2-carboxylic acid;AKOS034813981;EN300-302200;Z2521838751	208.073559	1.17299	positive	enammol	pluskal_enammol_5003_H12_id
HHWABXGAQNCVFW-UHFFFAOYSA-N	HHWABXGAQNCVFW	O=C(O)c1cnc(-n2ccnc2)cc1	O=C(O)c1cnc(-n2ccnc2)cc1	6-(1H-imidazol-1-yl)nicotinic acid	6-(1H-imidazol-1-yl)nicotinic acid;216955-75-8;6-imidazol-1-ylpyridine-3-carboxylic Acid;6-(1H-imidazol-1-yl)pyridine-3-carboxylic acid;Oprea1_160424;SCHEMBL600477;DTXSID60404762;HHWABXGAQNCVFW-UHFFFAOYSA-N;BBL011237;MFCD00140821;STK936467;AKOS000127362;2F-337S;6-(1H-IMIDAZOL-1-YL)NICOTINICACID;CS-0130290;FT-0680194;EN300-27380;F10348;6-(1H-imidazol-1-yl)nicotinic acid, AldrichCPR;A878959;J-517979;Z235348163	189.053826	0.7207799999999998	positive	enammol	pluskal_enammol_5003_H12_id
KNDSIDUPVUCATQ-UHFFFAOYSA-N	KNDSIDUPVUCATQ	O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1	O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1	406476-31-1	406476-31-1;1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridyl]piperidine-4-carboxylic acid;5'-Trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid;MFCD00209248;1-(5-(trifluoromethyl)-2-pyridyl)piperidine-4-carboxylic acid;Peakdale1_002677;SCHEMBL327492;HMS525J15;DTXSID40380656;(R)-(+)-1,2-BUTANEDIOL;AKOS000121943;AS-5488;CCG-238404;SB43304;SDCCGMLS-0066142.P001;SY079563;CS-0072348;FT-0677793;EN300-00029;VU0494440-1;F50471;J-504124;Z56800753;F1686-0019;1-(5-Trifluoromethylpyrid-2-yl)-piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)pyrid-2-yl]piperidine-4-carboxylic acid;4-Piperidinecarboxylicacid,1-[5-(trifluoromethyl)-2-pyridinyl]-;n-[5'-(trifluoromethyl)pyridin-2'-yl]piperidine-4-carboxylic acid;1-[5-(Trifluoromethyl)-2-pyridinyl]-4-piperidinecarboxylic acid, AldrichCPR	274.092912	1.96608	both	enammol	pluskal_enammol_5003_H13_id
SZTOBRVCMIZRKS-UHFFFAOYSA-N	SZTOBRVCMIZRKS	Cc1noc(C(F)F)c1C(=O)O	Cc1noc(C(F)F)c1C(=O)O	5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxylic acid	5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxylic acid;1018166-17-0;5-(difluoromethyl)-3-methylisoxazole-4-carboxylic acid;STK352941;AKOS005168342;CS-0263919;EN300-90884;5-(difluoromethyl)-3-methylisoxazole-4-carboxylicacid;Z1198234668	177.023749	1.45469	negative	enammol	pluskal_enammol_5003_H13_id
MLFSXHUGNVCALM-UHFFFAOYSA-N	MLFSXHUGNVCALM	COc1cc2c(cc1)C(C(=O)O)CCO2	COc1cc2c(cc1)C(C(=O)O)CCO2	80858-98-6	80858-98-6;7-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid;7-methoxy-chroman-4-carboxylic acid;7-methoxy-3,4-dihydro-2H-chromene-4-carboxylic acid;SCHEMBL1570633;MLFSXHUGNVCALM-UHFFFAOYSA-N;KS-10943;EN300-233959;7-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxylicacid	208.073559	0.6663699999999999	positive	enammol	pluskal_enammol_5003_H13_id
DTCTYXWBPYEBGO-UHFFFAOYSA-N	DTCTYXWBPYEBGO	Cc1c(C(=O)O)sc(CC(C)C)n1	Cc1c(C(=O)O)sc(CC(C)C)n1	4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid	4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid;1094231-82-9;AKOS009327961;CS-0257382;EN300-67159;Z384974772;4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylicacid	199.0667	2.1840900000000003	both	enammol	pluskal_enammol_5003_H13_id
BFCDDEYQCCNMGV-UHFFFAOYSA-N	BFCDDEYQCCNMGV	CC(C)(C)C(=O)NCc1ccc(C(=O)O)cc1	CC(C)(C)C(=O)NCc1ccc(C(=O)O)cc1	4-[(2,2-DIMETHYLPROPANAMIDO)METHYL]BENZOIC ACID	4-[(2,2-DIMETHYLPROPANAMIDO)METHYL]BENZOIC ACID;1016734-17-0;4-[(2,2-dimethylpropanoylamino)methyl]benzoic acid;SCHEMBL12188585;AKOS000104609;CS-0263126;EN300-85235;Z85879592;4-[(2,2-DIMETHYLPROPANAMIDO)METHYL]BENZOICACID	235.120843	1.93768	both	enammol	pluskal_enammol_5003_H13_id
ZNRMZNOYTOYDBR-UHFFFAOYSA-N	ZNRMZNOYTOYDBR	Cc1c(C(=O)O)nc(-c2ccccc2F)o1	Cc1c(C(=O)O)nc(-c2ccccc2F)o1	61152-01-0	61152-01-0;2-(2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid;2-(2-Fluorophenyl)-5-methyloxazole-4-carboxylic acid;DTXSID90484072;MFCD07379312;AKOS008153173;SY187639;CS-0262284;EN300-82004;2-(2-Fluorophenyl)-5-methyloxazole-4-carboxylicacid;Z969117718	221.048821	1.99788	positive	enammol	pluskal_enammol_5003_H13_id
VOVAQGOCBYJSHC-UHFFFAOYSA-N	VOVAQGOCBYJSHC	O=C(O)c1c(-n2ccnc2)nccc1	O=C(O)c1c(-n2ccnc2)nccc1	2-Imidazol-1ylnicotinic acid	2-Imidazol-1ylnicotinic acid;954580-80-4;2-(1H-imidazol-1-yl)pyridine-3-carboxylic acid;2-imidazol-1-ylpyridine-3-carboxylic acid;SCHEMBL22719451;2-(1H-Imidazol-1-yl)nicotinicacid;2-(1H-Imidazol-1-yl)nicotinic acid;AKOS000147209;TS-00241;CS-0233063;EN300-130539;Z71178151	189.053826	0.72078	positive	enammol	pluskal_enammol_5003_H13_id
KDZOHLVVUNZUQC-UHFFFAOYSA-N	KDZOHLVVUNZUQC	O=C(O)c1c2cnccn2nc1	O=C(O)c1c2cnccn2nc1	PYRAZOLO[1,5-A]PYRAZINE-3-CARBOXYLIC ACID	PYRAZOLO[1,5-A]PYRAZINE-3-CARBOXYLIC ACID;53902-76-4;MFCD11865260;F2199-0134;SCHEMBL1693714;DTXSID90736482;KDZOHLVVUNZUQC-UHFFFAOYSA-N;GEO-04487;AKOS023410264;AS-42421;SY123939;CS-0071960;EN300-131572;PYRAZOLO[1,5-A]PYRAZINE-3-CARBOXYLICACID;Z1255384163	163.038176	0.1585799999999997	positive	enammol	pluskal_enammol_5003_H13_id
QHJHUTXUTFOAJX-UHFFFAOYSA-N	QHJHUTXUTFOAJX	O=C(O)c1cc(-n2cccn2)ncc1	O=C(O)c1cc(-n2cccn2)ncc1	2-(1H-Pyrazol-1-yl)isonicotinic acid	2-(1H-Pyrazol-1-yl)isonicotinic acid;1152940-72-1;2-(1H-pyrazol-1-yl)pyridine-4-carboxylic acid;2-pyrazol-1-ylpyridine-4-carboxylic acid;SCHEMBL15974174;QHJHUTXUTFOAJX-UHFFFAOYSA-N;CWB94072;MFCD11128544;2-(1H-Pyrazol-1-yl)isonicotinicacid;AKOS000205931;AS-9629;CS-0217715;EN300-83140;Z319446962	189.053826	0.72078	both	enammol	pluskal_enammol_5003_H14_id
FTXQMXYVEKCYAO-UHFFFAOYSA-N	FTXQMXYVEKCYAO	COc1cccc2c1OCC(C(=O)O)C2	COc1cccc2c1OCC(C(=O)O)C2	8-Methoxy-chroman-3-carboxylic acid	8-Methoxy-chroman-3-carboxylic acid;108088-19-3;8-METHOXYCHROMAN-3-CARBOXYLIC ACID;8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;8-Methoxychroman-3-carboxylicacid;MLS000716551;CHEMBL1878244;DTXSID00390332;HMS2654D13;MFCD04114622;AKOS000125389;AKOS016050882;AB18704;AS-42615;SMR000278068;8-METHOXY-3-CHROMANECARBOXYLIC ACID;FT-0677780;EN300-68269;8-methoxy-chroman-3-carboxylic acid, AldrichCPR;A801858;SR-01000325172;SR-01000325172-1;BRD-A43673065-001-07-7;F8889-4896;Z363996242	208.073559	0.3513699999999999	both	enammol	pluskal_enammol_5003_H14_id
SGRMUAZFOWNSGE-UHFFFAOYSA-N	SGRMUAZFOWNSGE	O=C(O)c1cnc2cccnn12	O=C(O)c1cnc2cccnn12	imidazo[1,2-b]pyridazine-3-carboxylic acid	imidazo[1,2-b]pyridazine-3-carboxylic acid;1308384-58-8;SCHEMBL2862103;SGRMUAZFOWNSGE-UHFFFAOYSA-N;MFCD18917066;AKOS022714423;AS-40507;imidazo[1,2-b]pyridazine-3-carboxylicacid;CS-0092089;EN300-251562;A904579;Z1238571561	163.038176	0.1585799999999999	positive	enammol	pluskal_enammol_5003_H14_id
GFYDDTFAVDJJAI-UHFFFAOYSA-N	GFYDDTFAVDJJAI	Cc1nc2c(cc(C(=O)O)cc2)o1	Cc1nc2c(cc(C(=O)O)cc2)o1	2-methyl-1,3-benzoxazole-6-carboxylic acid	2-methyl-1,3-benzoxazole-6-carboxylic acid;13452-14-7;2-methylbenzo[d]oxazole-6-carboxylic acid;2-METHYLBENZOXAZOLE-6-CARBOXYLIC ACID;C9H7NO3;6-BENZOXAZOLECARBOXYLIC ACID, 2-METHYL-;MFCD07787266;2-Methylbenzo[d]oxazole-6-carboxylicacid;SCHEMBL703616;CHEMBL4125730;DTXSID30594220;GFYDDTFAVDJJAI-UHFFFAOYSA-N;BCP27123;AKOS005146441;2-methyl-6-benzoxazole carboxylic acid;2-Methyl-benzoxazole-6-carboxylic Acid;AB42954;CS-W003439;AM808096;SY015995;2-methyl-1,3-benzoxazol-6-carboxylic acid;2-methyl-1,3-benzoxazole-6-carboxylicacid;FT-0657725;EN300-108567;4W-0404;J-509897;2-methyl-1,3-benzoxazole-6-carboxylic acid, AldrichCPR;Z1198175088	177.042593	1.29658	positive	enammol	pluskal_enammol_5003_H14_id
XLEBSMWWVRWRTM-UHFFFAOYSA-N	XLEBSMWWVRWRTM	O=C(O)c1ccccc1S(=O)(=O)C(F)F	O=C(O)c1ccccc1S(=O)(=O)C(F)F	2-difluoromethanesulfonylbenzoic acid	2-difluoromethanesulfonylbenzoic acid;79676-58-7;2-(difluoromethylsulfonyl)benzoic acid;2-((difluoromethyl)sulfonyl)benzoic acid;2-[(Difluoromethyl)sulfonyl]benzoic acid;XLEBSMWWVRWRTM-UHFFFAOYSA-N;DTXSID401277105;2-difluoromethanesulfonylbenzoicacid;AKOS009815691;EN300-255945;F2167-4727;Z442222628	235.995486	1.21838	negative	enammol	pluskal_enammol_5003_H14_id
ZBEIRSLDHWRLCG-UHFFFAOYSA-N	ZBEIRSLDHWRLCG	O=C(O)C1CCCCN1S(=O)(=O)c1cccs1	O=C(O)C1CCCCN1S(=O)(=O)c1cccs1	1-(thiophene-2-sulfonyl)piperidine-2-carboxylic acid	1-(thiophene-2-sulfonyl)piperidine-2-carboxylic acid;223562-16-1;1-thiophen-2-ylsulfonylpiperidine-2-carboxylic acid;SCHEMBL2881064;AKOS000129507;AKOS016870393;EN300-42046;AB00990220-01;1-(thiophene-2-sulfonyl)piperidine-2-carboxylicacid;1-(thiophen-2-ylsulfonyl)piperidine-2-carboxylic acid;Z45547092	275.0286	1.2678899999999995	both	enammol	pluskal_enammol_5003_H14_id
NSXNTASTGRAOHP-UHFFFAOYSA-N	NSXNTASTGRAOHP	O=C(O)Cc1coc(-c2ccc(F)cc2)n1	O=C(O)Cc1coc(-c2ccc(F)cc2)n1	2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetic acid	2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetic acid;22091-43-6;MLS000044976;ChemDiv2_002831;CHEMBL503763;NSXNTASTGRAOHP-UHFFFAOYSA-N;HMS1377A15;HMS2350L20;AKOS022220013;SMR000026580;[2-(4-Fluorophenyl)oxazol-4-yl]acetic acid;CS-0260938;EN300-76317;[2-(4-fluorophenyl)-1,3-oxazol-4-yl]acetic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]aceticacid;Z1187847306	221.048821	1.67307	positive	enammol	pluskal_enammol_5003_H14_id
LYBZCFYXVCCLLS-ZETCQYMHSA-N	LYBZCFYXVCCLLS	CC(NC(=O)C1CCCCC1)C(=O)O	C[C@H](NC(=O)C1CCCCC1)C(=O)O	(2S)-2-(cyclohexylformamido)propanoic acid	(2S)-2-(cyclohexylformamido)propanoic acid;180991-54-2;(2S)-2-(cyclohexanecarbonylamino)propanoic acid;Hexahydrobenzoylalanin;SCHEMBL2792108;AKOS010366807;(2S)-2-(cyclohexylformamido)propanoicacid;EN300-51906;AB01003813-01;Z98655413	199.120843	1.156	both	enammol	pluskal_enammol_5003_H14_id
CSVBAOOXLRAOLW-UHFFFAOYSA-N	CSVBAOOXLRAOLW	O=C(O)c1c2cc[nH]c2ncn1	O=C(O)c1c2cc[nH]c2ncn1	7H-PYRROLO[2,3-D]PYRIMIDINE-4-CARBOXYLIC ACID	7H-PYRROLO[2,3-D]PYRIMIDINE-4-CARBOXYLIC ACID;1005206-17-6;MFCD13193623;7H-Pyrrolo[2,3-d]pyrimidine-4-carboxylicacid;SCHEMBL3491733;DTXSID90725513;CSVBAOOXLRAOLW-UHFFFAOYSA-N;AKOS015950089;AG-0710;PB19365;SY059635;AM20070651;CS-0034294;FT-0702000;EN300-301384;A897418;J-519261;W-204376;Z1255440248	163.038176	0.1729699999999998	both	enammol	pluskal_enammol_5003_H15_id
NYORHELBFKLYBG-UHFFFAOYSA-N	NYORHELBFKLYBG	O=C(O)c1c[nH]c2c1ccc(O)c2	O=C(O)c1c[nH]c2c1ccc(O)c2	6-Hydroxy-1H-indole-3-carboxylic acid	6-Hydroxy-1H-indole-3-carboxylic acid;24370-78-3;1H-INDOLE-3-CARBOXYLIC ACID,6-HYDROXY;SCHEMBL2908549;DTXSID20598111;6-hydroxyindole-3-carboxylic acid;NYORHELBFKLYBG-UHFFFAOYSA-N;MFCD11617112;6-Hydroxy-1H-indole-3-carboxylicacid;AKOS006318935;AS-48104;CS-0309390;EN300-180998;F18264;A877949;Q50318240;Z1198341555	177.042593	0.6261599999999998	negative	enammol	pluskal_enammol_5003_H15_id
REEHPTZXDPTHNZ-UHFFFAOYSA-N	REEHPTZXDPTHNZ	CC(C(=O)O)c1cc2c(cc1)OCCO2	CC(C(=O)O)c1cc2c(cc1)OCCO2	193885-36-8	193885-36-8;2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propanoic acid;CHEMBL237696;SCHEMBL1056332;REEHPTZXDPTHNZ-UHFFFAOYSA-N;DTXSID401227293;AKOS008146333;EN300-67528;A925175;2,3-Dihydro-alpha-methyl-1,4-benzodioxin-6-acetic acid;2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propanoicacid;Z792377242;2-(2,3-Dihydrobenzo[b][1,4]dioxin-7-yl)propanoic acid	208.073559	0.6663699999999999	missing	enammol	pluskal_enammol_5003_H15_id
QYAZKNJZYGILFU-UHFFFAOYSA-N	QYAZKNJZYGILFU	CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1	CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1	2-acetamido-2-[3-(trifluoromethyl)phenyl]propanoic acid	2-acetamido-2-[3-(trifluoromethyl)phenyl]propanoic acid;1251924-28-3;BAC92428;MFCD16817520;AKOS005362720;BS-12186;CS-0257263;EN300-66730;N-acetyl-2-[3-(trifluoromethyl)phenyl]alanine;2-acetamido-2-[3-(trifluoromethyl)phenyl]propanoicacid;Z1065616572;N-Acetyl-2-[3-(trifluoromethyl)phenyl]alanine (Ac-DL-aMePhg(3-CF3)-OH)	275.076928	2.03188	both	enammol	pluskal_enammol_5003_H15_id
MXZFAZWAEXCZTR-UHFFFAOYSA-N	MXZFAZWAEXCZTR	O=C(O)c1nn(-c2ccccc2)nc1	O=C(O)c1nn(-c2ccccc2)nc1	2-phenyl-2H-1,2,3-triazole-4-carboxylic acid	2-phenyl-2H-1,2,3-triazole-4-carboxylic acid;13306-99-5;2-phenyltriazole-4-carboxylic acid;CHEMBL2071033;2h-1,2,3-triazole-4-carboxylic acid, 2-phenyl-;2-phenyl-1,2,3-triazole-4-carboxylic acid;SCHEMBL1752087;DTXSID50354025;MXZFAZWAEXCZTR-UHFFFAOYSA-N;KUC107929N;AMY13876;BBL002161;BDBM50390972;MFCD01104530;STK663778;AKOS001081968;KSC-20-101;BS-13886;2-Phenyl-4-carboxy-1,2,3(2H)-triazole;4-Carboxy-2-phenyl-1,2,3(2H)-triazole;FT-0723127;EN300-11471;C80099;2-phenyl-2H-[1,2,3]triazole-4-carboxylic acid;A888218;AG-205/04514046;J-510251;Z57046994;F2124-0588;2-Phenyl-2H-1,2,3-triazole-4-carboxylic acid, AldrichCPR	189.053826	0.7207799999999998	both	enammol	pluskal_enammol_5003_H15_id
OCIOKKBXUYPEOV-UHFFFAOYSA-N	OCIOKKBXUYPEOV	O=C(O)c1cc(S(=O)(=O)C(F)F)ccc1	O=C(O)c1cc(S(=O)(=O)C(F)F)ccc1	3-difluoromethanesulfonylbenzoic acid	3-difluoromethanesulfonylbenzoic acid;4837-21-2;3-(difluoromethylsulfonyl)benzoic acid;3-difluoromethanesulfonylbenzoicacid;AKOS013484415;CS-0242882;EN300-256449;F83185;Z1201632149	235.995486	1.21838	negative	enammol	pluskal_enammol_5003_H15_id
JROPKMLQQNKNMQ-UHFFFAOYSA-N	JROPKMLQQNKNMQ	CC(CC(=O)O)c1c(F)cc(F)cc1	CC(CC(=O)O)c1c(F)cc(F)cc1	3-(2,4-difluorophenyl)butanoic acid	3-(2,4-difluorophenyl)butanoic acid;1042815-69-9;3-(2,4-difluorophenyl)butanoicacid;AKOS009220258;CS-0223460;EN300-115415;A1-03487;Z352783294	200.064886	2.48829	missing	enammol	pluskal_enammol_5003_H15_id
IOKWGFCAXYAKKM-UHFFFAOYSA-N	IOKWGFCAXYAKKM	Cc1nc(C(=O)O)nn1-c1ccc(F)cc1	Cc1nc(C(=O)O)nn1-c1ccc(F)cc1	1-(4-fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid	1-(4-fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid;103058-62-4;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic Acid;SCHEMBL3356061;DTXSID50393858;IOKWGFCAXYAKKM-UHFFFAOYSA-N;MFCD00172410;STL133429;AKOS001183682;BS-3574;BB 0239026;CS-0309014;EN300-15150;AB00744773-01;J-000865;Z118308196;1-(4-fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylicacid;1-(4-Fluoro-phenyl)-5-methyl-1H-[1,2,4]triazol e-3-carboxylic acid;1-(4-fluoro-phenyl)-5-methyl-1H-[1,2,4]triazole-3-carboxylic acid;1H-1,2,4-Triazole-3-carboxylic acid, 1-(4-fluorophenyl)-5-methyl-;1-(4-Fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid, AldrichCPR	221.060055	1.11359	positive	enammol	pluskal_enammol_5003_H15_id
ZYPYCOBBCUKALX-UHFFFAOYSA-N	ZYPYCOBBCUKALX	O=C(O)c1c2cccnn2nc1	O=C(O)c1c2cccnn2nc1	Pyrazolo[1,5-b]pyridazine-3-carboxylic acid	Pyrazolo[1,5-b]pyridazine-3-carboxylic acid;88561-91-5;MFCD11865261;Pyrazolo[1,5-b]pyridazine-3-carboxylicacid;SCHEMBL2877638;DTXSID90545172;ZYPYCOBBCUKALX-UHFFFAOYSA-N;AMY10784;CS-D1082;AKOS016007551;AS-65890;SY128909;EN300-114593;L10192;Z1255387902	163.038176	0.1585799999999997	positive	enammol	pluskal_enammol_5003_H16_id
BFPZRESURWVHTN-UHFFFAOYSA-N	BFPZRESURWVHTN	O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1	O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1	4837-22-3	4837-22-3;4-(DIFLUORO-METHANESULFONYL)-BENZOIC ACID;4-((Difluoromethyl)sulfonyl)benzoic acid;4-(difluoromethylsulfonyl)benzoic Acid;4-difluoromethanesulfonylbenzoic acid;4-[(difluoromethyl)sulfonyl]benzoic acid;4-((Difluoromethyl)sulfonyl)benzoicacid;SCHEMBL17908078;AMY7137;DTXSID10390904;BFPZRESURWVHTN-UHFFFAOYSA-N;HMS1754J04;4-difluoro-methylsulfonylbenzoic acid;MFCD00766762;AKOS003673201;4-(difluoromethanesulfonyl)benzoic acid;SB85577;4-(Difluoro-methanesulfonyl)-benzoicacid;BS-13994;FT-0635459;EN300-09067;D77966;A871926;4-(difluoro-methanesulfonyl)-benzoic acid, AldrichCPR;Z56969546;F8889-4762	235.995486	1.21838	negative	enammol	pluskal_enammol_5003_H16_id
DKSNZGIASOHSLG-UHFFFAOYSA-N	DKSNZGIASOHSLG	CN(C)C(=O)Nc1cccc(C(=O)O)c1	CN(C)C(=O)Nc1cccc(C(=O)O)c1	3-[(dimethylcarbamoyl)amino]benzoic acid	3-[(dimethylcarbamoyl)amino]benzoic acid;896160-52-4;3-(3,3-Dimethylureido)benzoic acid;3-(dimethylcarbamoylamino)benzoic Acid;Benzoic acid, 3-[[(dimethylamino)carbonyl]amino]-;SCHEMBL3942571;3-(3,3-Dimethylureido)benzoicacid;WKB16052;MFCD03411196;AKOS009159285;PS-3364;SB77934;AM804515;EN300-83230;Z763723220	208.084792	1.0429800000000002	both	enammol	pluskal_enammol_5003_H16_id
IIKVTJWRBSYRSA-UHFFFAOYSA-N	IIKVTJWRBSYRSA	O=C1Cc2c(cc(C(=O)O)cc2)N1	O=C1Cc2c(cc(C(=O)O)cc2)N1	334952-09-9	334952-09-9;6-Carboxyoxindole;2-oxoindoline-6-carboxylic acid;2-Oxo-2,3-dihydro-1H-indole-6-carboxylic acid;2-Oxo-indoline-6-carboxylic Acid;2-OXINDOLE-6-CARBOXYLIC ACID;2-oxo-1,3-dihydroindole-6-carboxylic Acid;MFCD01415801;1H-Indole-6-carboxylic acid, 2,3-dihydro-2-oxo-;SCHEMBL398818;2-oxoindoline-6-carboxylicacid;2-indolinone-6-carboxylic acid;DTXSID90428451;IIKVTJWRBSYRSA-UHFFFAOYSA-N;AMY13655;AKOS006227914;AC-3294;PB19919;DS-16945;SY004611;CS-0011494;FT-0656510;EN300-104722;P10183;A821796;2-oxidanylidene-1,3-dihydroindole-6-carboxylic acid;Q-102620;2-Oxo-2,3-dihydro-1H-indole-6-carboxylic acid, AldrichCPR	177.042593	0.38937	missing	enammol	pluskal_enammol_5003_H16_id
ISPVACVJFUIDPD-UHFFFAOYSA-N	ISPVACVJFUIDPD	O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O	O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O	86393-33-1	"86393-33-1;Fluoroquinolonic acid;7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid;UNII-95HKY59ZG6;95HKY59ZG6;Ciprofloxacin Impurity A;7-chloro-6-fluoro-1-cyclopropyl-1,4-dihydro-4-oxo-3-quinoline carboxylic acid;DTXSID9057846;EC 405-050-0;3-Quinolinecarboxylic acid, 1,4-dihydro-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-;7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid;MFCD00792458;7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid;7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid (Fluoroquinolonic Acid);Q-Acid;ST020067;Ciprofloxacin EP IMpurity A;Oprea1_261968;ENROFLOXACIN IMPURITY A;SCHEMBL2108243;CHEMBL2260465;""Ciprofloxacin Impurity A;Q-Acid"";DTXCID0031635;ISPVACVJFUIDPD-UHFFFAOYSA-N;Tox21_113798;7-chloro-1-cyclopropyl-6-fluoro-4-oxohydroquinoline-3-carboxylic acid;AC-227;s5421;STL481762;AKOS000276648;FLUOROQUINOLONIC ACID [USP-RS];CCG-267258;CS-W002677;HY-W002677;PS-6798;SB71632;NCGC00253674-01;SY019250;CAS-86393-33-1;FLUOROQUINOLONIC ACID [USP IMPURITY];AM20061800;C2293;FT-0621371;CIPROFLOXACIN IMPURITY A [EP IMPURITY];C28110;EN300-109402;F90395;FLUOROQUINOLONIC ACID, REFERENCE STANDARD;AQ-358/43278250;SR-01000944810;SR-01000944810-1;Q27271791;Z1424548936;ENROFLOXACIN FOR VETERINARY USE IMPURITY A [EP IMPURITY];3-carboxy-1-cyclopropyl-7-chloro-6-fluoro-1,4-dihydroquinoline-4-one;7-Chloro-1-CP-6-fluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylic Acid;7-chloro-1-cyclopropyl-1,4-dihydro-6-fluoroquinol-4-one-3-carboxylic acid;7-CHLORO-1-CYCLOPROPYL-6-FLUOROQUINOLIN-4-ONE-3-CARBOXYLIC ACID;Ciprofloxacin impurity A, European Pharmacopoeia (EP) Reference Standard;Fluoroquinolonic acid, United States Pharmacopeia (USP) Reference Standard;1-cyclopropyl-6-fluoro-7-chloro-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid;1-CYCLOPROPYL-6-FLUORO-7-CHLORO-1,4-DIHYDRO-4-OXOQUINOLIN-3-CARBOXYLIC ACID;1-cyclopropyl-7-chloro-6-fluoro-1,4-dihydro-4-oxo-3-quinoline-carboxylic acid;1-CYCLOPROPYL-7-CHLORO-6-FLUORO-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID;1-cyclopropyl-7-chloro-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid;3-QUINOLINECARBOXYLIC ACID, 7-CHLORO-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-;7 -chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid;7-chloro-1-cyclo-propyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid;7-Chloro-1-cyclopropyl-1,4-dihydro-6-fluoro-4-oxo-quinoline-3-carboxylic acid;7-Chloro-1-cyclopropyl-1,4-dihydro-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-Chloro-1-cyclopropyl-1,4-dihydro-6-fluoro4-oxo-quinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-1, 4-dihydro-4-oxo-3-quinolinecarboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3quinolinecarboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-quinoline-3carboxylic acid;7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid, 96%;7-CHLORO-1-CYCLOPROPYL-6-FLUORO-3-CARBOXY-1,4-DIHYDRO-4-OXOQUINOLINE;7-Chloro-6-fluoro-1-cyclopropyl-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid;7chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid;""Fluoroquinolonic acid, Pharmaceutical Secondary Standard; Certified Reference Material"""	281.025499	3.243860000000001	positive	enammol	pluskal_enammol_5003_H16_id
JTHKCLWGWCRWRN-UHFFFAOYSA-N	JTHKCLWGWCRWRN	O=C(O)c1ccc(-n2ccnn2)cc1	O=C(O)c1ccc(-n2ccnn2)cc1	4-(1H-1,2,3-triazol-1-yl)benzoic acid	4-(1H-1,2,3-triazol-1-yl)benzoic acid;216959-87-4;4-(1,2,3-triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoic acid;Benzoic acid, 4-(1H-1,2,3-triazol-1-yl)-;SCHEMBL462839;C9N3O2H7;CHEMBL4564984;JTHKCLWGWCRWRN-UHFFFAOYSA-N;MFCD20483616;AKOS022817862;4-[1,2,3]Triazol-1-yl-benzoic acid;BS-33892;SY145819;4-(1H-1,2,3-triazol-1-yl)benzoicacid;FT-0755935;D97636;EN300-120145;Z1262528913	189.053826	0.72078	both	enammol	pluskal_enammol_5003_H16_id
QAYBEWHSDGBTFE-ZETCQYMHSA-N	QAYBEWHSDGBTFE	CC(C)NC(=O)N1CCCC1C(=O)O	CC(C)NC(=O)N1CCC[C@H]1C(=O)O	(2S)-1-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid	(2S)-1-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid;73096-18-1;(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid;SCHEMBL3600173;QAYBEWHSDGBTFE-ZETCQYMHSA-N;AKOS010373857;CS-0231278;EN300-107731;Z756431984;(2S)-1-(Isopropylcarbamoyl)pyrrolidine-2-carboxylic acid;(2S)-1-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylicacid	200.116092	0.6534	missing	enammol	pluskal_enammol_5003_H16_id
DJCNCVPGFAPGKP-UHFFFAOYSA-N	DJCNCVPGFAPGKP	COc1cc(OC)c2[nH]c(C(=O)O)cc2c1	COc1cc(OC)c2[nH]c(C(=O)O)cc2c1	5,7-dimethoxy-1H-indole-2-carboxylic Acid	5,7-dimethoxy-1H-indole-2-carboxylic Acid;27508-88-9;SCHEMBL3599550;DJCNCVPGFAPGKP-UHFFFAOYSA-N;MFCD08271774;AKOS009041135;5,7-Dimethoxyindole-2-carboxylic acid;SB36341;5,7-dimethoxy-1H-indole-2-carboxylicAcid;CS-0450378;EN300-15113	221.068808	0.4753499999999999	both	enammol	pluskal_enammol_5003_H16_id
BPPDUAGOIPBYRM-UHFFFAOYSA-N	BPPDUAGOIPBYRM	CC(C)(C(=O)O)c1csc(-c2c(F)cccc2F)n1	CC(C)(C(=O)O)c1csc(-c2c(F)cccc2F)n1	1803583-92-7	1803583-92-7;2-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid;EN300-215308;2-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoicacid	283.047856	3.0157700000000007	positive	enammol	pluskal_enammol_5003_H17_id
KEJHPSAVEKJHKN-UHFFFAOYSA-N	KEJHPSAVEKJHKN	CC(C)C(C(=O)O)N1CCCS1(=O)=O	CC(C)C(C(=O)O)N1CCCS1(=O)=O	1016729-63-7	1016729-63-7;2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid;2-(1,1-dioxido-2-isothiazolidinyl)-3-methylbutanoic acid;AKOS000163982;AKOS016902884;CS-0223041;EN300-113689;Z285921192;2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoicacid;2-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)-3-methylbutanoic acid	221.072179	0.1311	negative	enammol	pluskal_enammol_5003_H17_id
CANNFMISEMEBIT-UHFFFAOYSA-N	CANNFMISEMEBIT	O=C(O)C(O)c1cc(OC(F)(F)F)ccc1	O=C(O)C(O)c1cc(OC(F)(F)F)ccc1	1214378-55-8	1214378-55-8;2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid;hydroxy[3-(trifluoromethoxy)phenyl]acetic acid;MFCD20868635;3-(Trifluoromethoxy)mandelic acid;AKOS015288819;BS-12467;SY165090;CS-0237778;EN300-186926;2-hydroxy-2-[3-(trifluoromethoxy)phenyl]aceticacid	236.029643	1.1860799999999998	negative	enammol	pluskal_enammol_5003_H17_id
LLLKBUWXODIMEW-UHFFFAOYSA-N	LLLKBUWXODIMEW	O=C1Cc2c(ccc(C(=O)O)c2)N1	O=C1Cc2c(ccc(C(=O)O)c2)N1	5-Carboxyoxindole	5-Carboxyoxindole;102359-00-2;2-oxoindoline-5-carboxylic acid;2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid;1H-INDOLE-5-CARBOXYLIC ACID, 2,3-DIHYDRO-2-OXO-;2-oxo-1,3-dihydroindole-5-carboxylic Acid;2-OXINDOLE-5-CARBOXYLIC ACID;MFCD03411961;5-Carboxy-2-oxindole;5-carboxyoxindol;OXINDOLE-5-CARBOXYLIC ACID;SCHEMBL688890;5-carboxyoxindole, AldrichCPR;2-oxoindoline-5-carboxylicacid;DTXSID10378368;LLLKBUWXODIMEW-UHFFFAOYSA-N;CEA35900;BBL010825;STK629645;AKOS000156463;PB20027;PS-3319;AC-27824;BL003040;SY012329;CS-0046855;FT-0601014;EN300-43775;Q-102640;Z285150648	177.042593	0.38937	missing	enammol	pluskal_enammol_5003_H17_id
GHGDMYPURSIGNB-UHFFFAOYSA-N	GHGDMYPURSIGNB	O=C(O)c1cn2cccnc2n1	O=C(O)c1cn2cccnc2n1	Imidazo[1,2-a]pyrimidine-2-carboxylic acid	Imidazo[1,2-a]pyrimidine-2-carboxylic acid;64951-10-6;Imidazo(1,2-a)pyrimidine-2-carboxylic acid;NSC 296231;NSC296231;SCHEMBL570407;DTXSID00315686;GHGDMYPURSIGNB-UHFFFAOYSA-N;MFCD03419484;AKOS000538980;AB14500;NSC-296231;AM20120703;BB 0216316;CS-0019267;FT-0651120;EN300-42252;W-60393;10W-0876;Imidazo[1,2-a]pyrimidine-2-carboxylic acid, AldrichCPR;Z367448406	163.038176	0.1585799999999999	positive	enammol	pluskal_enammol_5003_H17_id
ZIZMOYZYMZZTRE-UHFFFAOYSA-N	ZIZMOYZYMZZTRE	O=C(O)Cn1ncc2c(CCCC2)c1=O	O=C(O)Cn1ncc2c(CCCC2)c1=O	1239746-66-7	1239746-66-7;2-(1-Oxo-5,6,7,8-tetrahydrophthalazin-2(1H)-yl)acetic acid;(1-oxo-5,6,7,8-tetrahydrophthalazin-2(1H)-yl)acetic acid;2-(1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl)acetic acid;2-(1-oxo-1,2,5,6,7,8-hexahydrophthalazin-2-yl)acetic acid;2-(1-oxo-1,2,5,6,7,8-hexahydrophthalazin-2-yl)aceticacid;STL469234;AKOS022507573;CS-0443219;EN300-186430;2-(1-Oxo-5,6,7,8-tetrahydrophthalazin-2(1H)-yl)aceticacid	208.084792	0.99717	positive	enammol	pluskal_enammol_5003_H17_id
BKBIGCHIMUUAID-UHFFFAOYSA-N	BKBIGCHIMUUAID	CN(C)C(=O)N1CCCC(C(=O)O)C1	CN(C)C(=O)N1CCCC(C(=O)O)C1	1-(dimethylcarbamoyl)piperidine-3-carboxylic acid	1-(dimethylcarbamoyl)piperidine-3-carboxylic acid;702670-21-1;1-[(dimethylamino)carbonyl]piperidine-3-carboxylic acid;1-[(DIMETHYLAMINO)CARBONYL]-3-PIPERIDINECARBOXYLIC ACID;MFCD03830326;DTXSID70392787;AC6654;BBL003717;STK501964;AKOS005172280;SB44163;AC-23501;SY013243;VS-01407;CS-0247743;EU-0029962;FT-0753053;EN300-37321;1-(dimethylcarbamoyl)piperidine-3-carboxylicacid;A866644;Z381042700	200.116092	0.4646	both	enammol	pluskal_enammol_5003_H17_id
INJKHFHZWYNONQ-UHFFFAOYSA-N	INJKHFHZWYNONQ	O=C(O)c1ccccc1-n1cncn1	O=C(O)c1ccccc1-n1cncn1	2-(1H-1,2,4-triazol-1-yl)benzoic acid	2-(1H-1,2,4-triazol-1-yl)benzoic acid;138479-54-6;2-(1,2,4-triazol-1-yl)benzoic acid;2-(1H-1,2,4-triazol-1-yl)benzenecarboxylic acid;2-(1H-1,2,4-Triazol-1-yl)benzoicacid;Benzoic acid, 2-(1H-1,2,4-triazol-1-yl)-;SCHEMBL403908;DTXSID10577218;INJKHFHZWYNONQ-UHFFFAOYSA-N;MFCD11156565;STK503487;AKOS000260615;2-[1,2,4]Triazol-1-ylbenzoic acid;AD-0730;AT12493;CS-0110441;EN300-232363;J-505334;Z335441480	189.053826	0.7207799999999998	both	enammol	pluskal_enammol_5003_H17_id
OBQRJDKKTBFCTK-UHFFFAOYSA-N	OBQRJDKKTBFCTK	CS(=O)(=O)N1CCC(CC(=O)O)CC1	CS(=O)(=O)N1CCC(CC(=O)O)CC1	423722-27-4	423722-27-4;(1-methanesulfonyl-piperidin-4-yl)-acetic acid;2-(1-(METHYLSULFONYL)PIPERIDIN-4-YL)ACETIC ACID;1-(Methylsulfonyl)-4-piperidineacetic acid;2-(1-methanesulfonylpiperidin-4-yl)acetic acid;2-(1-methylsulfonylpiperidin-4-yl)acetic acid;[1-(methylsulfonyl)piperidin-4-yl]acetic acid;SCHEMBL2315423;OBQRJDKKTBFCTK-UHFFFAOYSA-N;YRA72227;AKOS015921605;CCG-211544;SB43750;CS-0240195;EN300-226561;F79434;A1-55319;BRD-K17924445-001-01-8;2-(1-(METHYLSULFONYL)PIPERIDIN-4-YL)ACETICACID	221.072179	0.1326999999999997	negative	enammol	pluskal_enammol_5003_H18_id
ONXRZSWMXWCTRH-UHFFFAOYSA-N	ONXRZSWMXWCTRH	COc1c(C(=O)O)c(OC(F)(F)F)ccc1	COc1c(C(=O)O)c(OC(F)(F)F)ccc1	2-methoxy-6-(trifluoromethoxy)benzoic acid	2-methoxy-6-(trifluoromethoxy)benzoic acid;433330-72-4;AKOS024262842;AT12907;2-methoxy-6-(trifluoromethoxy)benzoicacid;EN300-252551;Z2050012408	236.029643	1.31247	negative	enammol	pluskal_enammol_5003_H18_id
VZOMJJJMNAGVRE-UHFFFAOYSA-N	VZOMJJJMNAGVRE	Cc1cc(NC(=O)NCC(=O)O)ccc1	Cc1cc(NC(=O)NCC(=O)O)ccc1	2-{[(3-methylphenyl)carbamoyl]amino}acetic acid	2-{[(3-methylphenyl)carbamoyl]amino}acetic acid;133115-37-4;({[(3-methylphenyl)amino]carbonyl}amino)acetic acid;([[(3-Methylphenyl)amino]carbonyl]amino)acetic acid;2-[(3-methylphenyl)carbamoylamino]acetic acid;2-[3-(3-methylphenyl)ureido]acetic acid;SCHEMBL7320938;2-(3-m-tolylureido)acetic acid;VZOMJJJMNAGVRE-UHFFFAOYSA-N;AKOS000128398;2-[(3-methylphenyl)ureido]acetic acid;2-[3-(3-methylphenyl)-ureido]acetic acid;CS-0247572;EN300-36892;2-{[(3-methylphenyl)carbamoyl]amino}aceticacid;Z228588698	208.084792	0.7657999999999996	both	enammol	pluskal_enammol_5003_H18_id
CYDFTQZJAGEURD-UHFFFAOYSA-N	CYDFTQZJAGEURD	Cc1c(S(=O)(=O)N2CCCCC2)cc(C(=O)O)cc1	Cc1c(S(=O)(=O)N2CCCCC2)cc(C(=O)O)cc1	300383-07-7	300383-07-7;4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid;4-methyl-3-(piperidin-1-ylsulfonyl)benzoic acid;4-Methyl-3-(piperidine-1-sulfonyl)-benzoic acid;4-methyl-3-piperidin-1-ylsulfonylbenzoic acid;Cambridge id 5314222;Oprea1_473751;Oprea1_573336;CHEMBL246712;SCHEMBL4719951;DTXSID80366075;MFCD00625729;AKOS000121819;SB43371;AS-55149;CS-0307445;EU-0034654;EN300-00439;4-methyl-3-(1-piperidinylsulfonyl)benzoic acid;4-methyl-3-(piperidin-1-ylsulfonyl)benzoicacid;4-Methyl-3-(piperidine-1-sulfonyl)benzoicacid;Y10235;AB00080259-01;A876327;SR-01000399038;SR-01000399038-1;Z56792771	283.087829	1.6503900000000002	both	enammol	pluskal_enammol_5003_H18_id
ZDHMVXYJWKLOQS-UHFFFAOYSA-N	ZDHMVXYJWKLOQS	Cc1ccnc2c(C(=O)O)cnn12	Cc1ccnc2c(C(=O)O)cnn12	7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid	7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1016505-59-1;SCHEMBL359062;DTXSID60640704;MFCD09806068;STL587726;AKOS000163622;AS-36470;CS-0080360;EN300-43719;7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylicacid;Z316174678	177.053826	0.41229	positive	enammol	pluskal_enammol_5003_H18_id
FRBBOXGMTKVHBW-UHFFFAOYSA-N	FRBBOXGMTKVHBW	CN(C)C(=O)N1CCC(C(=O)O)CC1	CN(C)C(=O)N1CCC(C(=O)O)CC1	1-(dimethylcarbamoyl)piperidine-4-carboxylic acid	1-(dimethylcarbamoyl)piperidine-4-carboxylic acid;333985-79-8;1-[(dimethylamino)carbonyl]piperidine-4-carboxylic acid;MFCD03830325;SCHEMBL1256089;DTXSID20408089;FRBBOXGMTKVHBW-UHFFFAOYSA-N;1-(N,N-DIMETHYLCARBAMOYL)PIPERIDINE-4-CARBOXYLIC ACID;1-[(DIMETHYLAMINO)CARBONYL]-4-PIPERIDINECARBOXYLIC ACID;STK501963;AKOS005172279;MB03000;AC-23504;AS-31729;SY013246;CS-0451213;FT-0760360;EN300-37328;1-(dimethylcarbamoyl)piperidine-4-carboxylicacid;A875303;SR-01000102593;SR-01000102593-1;Z381042698	200.116092	0.4646	positive	enammol	pluskal_enammol_5003_H18_id
ORABOAXARFWDQN-UHFFFAOYSA-N	ORABOAXARFWDQN	O=C(O)c1nc(-n2cccn2)ccc1	O=C(O)c1nc(-n2cccn2)ccc1	6-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid	6-(1H-pyrazol-1-yl)pyridine-2-carboxylic acid;852227-98-6;6-pyrazol-1-ylpyridine-2-carboxylic acid;SCHEMBL18167972;CJB22798;AKOS011536416;CS-0262186;EN300-81690;6-(1H-pyrazol-1-yl)pyridine-2-carboxylicacid;Z969095200	189.053826	0.72078	positive	enammol	pluskal_enammol_5003_H18_id
GUMNWRMUBOJYLH-UHFFFAOYSA-N	GUMNWRMUBOJYLH	O=C(O)c1ccc2cncnn12	O=C(O)c1ccc2cncnn12	pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid	pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid;1356016-45-9;PYRROLO[1,2-F][1,2,4]TRIAZINE-7-CARBOXYLIC ACID;SCHEMBL357301;DTXSID80728715;GUMNWRMUBOJYLH-UHFFFAOYSA-N;AKOS016370553;AS-36471;CS-0096507;EN300-306716;pyrrolo[2,1-f][1,2,4]triazine-7-carboxylicacid	163.038176	0.1585799999999999	positive	enammol	pluskal_enammol_5003_H18_id
NDILQXVACSSLIV-UHFFFAOYSA-N	NDILQXVACSSLIV	O=C(O)c1cc(-n2ccnn2)ccc1	O=C(O)c1cc(-n2ccnn2)ccc1	3-(1H-1,2,3-triazol-1-yl)benzoic acid	3-(1H-1,2,3-triazol-1-yl)benzoic acid;335255-82-8;3-(triazol-1-yl)benzoic acid;SCHEMBL939913;CHEMBL4468398;NDILQXVACSSLIV-UHFFFAOYSA-N;AKOS022817861;3-[1,2,3]triazol-1-yl-benzoic acid;3-(1H-1,2,3-triazol-1-yl)benzoicacid;CS-0224243;FT-0765225;EN300-118411;AP-501/43397249;Z1262517254	189.053826	0.7207799999999998	both	enammol	pluskal_enammol_5003_H19_id
DQVFFAUQMVIMGZ-UHFFFAOYSA-N	DQVFFAUQMVIMGZ	O=C(O)C1(Cc2cc(F)ccc2)CCC1	O=C(O)C1(Cc2cc(F)ccc2)CCC1	1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid	1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid;1439903-06-6;AKOS014528318;KS-7862;1-(3-Fluorobenzyl)cyclobutanecarboxylicacid;1-(3-Fluorobenzyl)cyclobutanecarboxylic acid;EN300-142230;Z1258911865	208.089958	2.568390000000001	missing	enammol	pluskal_enammol_5003_H19_id
NIDDYNXFSIUKJQ-UHFFFAOYSA-N	NIDDYNXFSIUKJQ	Cc1cn2ccnc(C(=O)O)c2n1	Cc1cn2ccnc(C(=O)O)c2n1	2-methylimidazo[1,2-a]pyrazine-8-carboxylic acid	2-methylimidazo[1,2-a]pyrazine-8-carboxylic acid;1289197-68-7;SCHEMBL19554927;AKOS012563691;CS-0235507;EN300-157592;2-methylimidazo[1,2-a]pyrazine-8-carboxylicacid;Z1117858265	177.053826	0.41229	positive	enammol	pluskal_enammol_5003_H19_id
GDNYELSKMFYCBB-UHFFFAOYSA-N	GDNYELSKMFYCBB	O=C(O)c1cccc2c1NCC2	O=C(O)c1cccc2c1NCC2	15861-40-2	15861-40-2;indoline-7-carboxylic acid;2,3-dihydro-1h-indole-7-carboxylic acid;1h-indole-7-carboxylic acid,2,3-dihydro-;1H-Indole-7-carboxylic acid, 2,3-dihydro-;indoline-7-carboxylicacid;SCHEMBL3243204;CHEMBL3249488;GDNYELSKMFYCBB-UHFFFAOYSA-N;7-Carboxy-2,3-dihydro-1H-indole;MFCD11617212;AKOS006316376;SB64615;AC-27795;PS-11586;CS-0127789;EN300-126130;F18376;Q-102591;Z1198341662	163.063329	0.8627699999999999	positive	enammol	pluskal_enammol_5003_H19_id
HNFZEGPOELHECW-UHFFFAOYSA-N	HNFZEGPOELHECW	CC(C)OC1CCC(C)(C(=O)O)CC1	CC(C)OC1CCC(C)(C(=O)O)CC1	1-methyl-4-(propan-2-yloxy)cyclohexane-1-carboxylic acid	1-methyl-4-(propan-2-yloxy)cyclohexane-1-carboxylic acid;1134198-13-2;SCHEMBL3009544;SCHEMBL3012278;HNFZEGPOELHECW-UHFFFAOYSA-N;EN300-174444;1-methyl-4-(propan-2-yloxy)cyclohexane-1-carboxylicacid;1-methyl-4-[(1-methylethyl)oxy]cyclohexanecarboxylic acid	200.141244	2.4449000000000005	missing	enammol	pluskal_enammol_5003_H19_id
LLLDNHZNFJHZKS-UHFFFAOYSA-N	LLLDNHZNFJHZKS	O=C(O)C1=NN(Cc2c(Cl)cc(F)cc2)C(=O)CC1	O=C(O)C1=NN(Cc2c(Cl)cc(F)cc2)C(=O)CC1	1-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid	1-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;926206-27-1;1-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;AKOS000124752;1-(2-Chloro-4-fluorobenzyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;CS-0248979;EN300-42058;Z363995910;1-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylicacid	284.036398	1.98739	negative	enammol	pluskal_enammol_5003_H19_id
FXILSJTWIHHRJV-UHFFFAOYSA-N	FXILSJTWIHHRJV	CCS(=O)(=O)N1CCC(C(=O)O)CC1	CCS(=O)(=O)N1CCC(C(=O)O)CC1	1-(ethylsulfonyl)piperidine-4-carboxylic acid	1-(ethylsulfonyl)piperidine-4-carboxylic acid;702670-32-4;1-ethylsulfonylpiperidine-4-carboxylic acid;1-(ethanesulfonyl)piperidine-4-carboxylic acid;MFCD03830353;1-Ethanesulfonyl-piperidine-4-carboxylic acid;MLS000716842;CHEMBL1905461;HMS1700F18;HMS2656N15;BBL009427;STK299351;AKOS000264479;SMR000278359;VS-02068;1-(ethylsulfonyl)piperidine-4-carboxylicacid;CS-0206126;EN300-14078;Z53825020;667402-06-4	221.072179	0.1326999999999997	negative	enammol	pluskal_enammol_5003_H19_id
DHAFHABDEMTSLQ-UHFFFAOYSA-N	DHAFHABDEMTSLQ	COc1cc(C(=O)O)c(OC(F)(F)F)cc1	COc1cc(C(=O)O)c(OC(F)(F)F)cc1	5-methoxy-2-(trifluoromethoxy)benzoic acid	5-methoxy-2-(trifluoromethoxy)benzoic acid;433330-73-5;DTXSID001264734;AKOS033752141;AT12906;5-methoxy-2-(trifluoromethoxy)benzoicacid;EN300-244475;Z2050004825	236.029643	1.31247	negative	enammol	pluskal_enammol_5003_H19_id
GOTHCMYEHRDTBZ-UHFFFAOYSA-N	GOTHCMYEHRDTBZ	CCOc1nc(C(=O)O)c(Cl)cc1	CCOc1nc(C(=O)O)c(Cl)cc1	3-chloro-6-ethoxypyridine-2-carboxylic acid	3-chloro-6-ethoxypyridine-2-carboxylic acid;1020945-92-9;AKOS000246651;3-chloro-6-ethoxypyridine-2-carboxylicacid;CS-0251268;EN300-54183;Z335089304	201.019271	1.3147799999999998	positive	enammol	pluskal_enammol_5003_H20_id
PQTBLOSRHVZLLL-UHFFFAOYSA-N	PQTBLOSRHVZLLL	Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)O	Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)O	1-(4-chlorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid	1-(4-chlorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid;288252-17-5;1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylic acid;SCHEMBL6052366;AKOS009112377;TS-03321;EN300-92028;Z228581426;1-(4-chlorophenyl)-3-methyl-1H-pyrazole-4-carboxylicacid	236.035255	2.23289	both	enammol	pluskal_enammol_5003_H20_id
GPELOYZLVAHJOP-UHFFFAOYSA-N	GPELOYZLVAHJOP	Cn1cnc2c1ncc(C(=O)O)c2	Cn1cnc2c1ncc(C(=O)O)c2	3-Methyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-Methyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid;1138444-24-2;3-methylimidazo[4,5-b]pyridine-6-carboxylic acid;SCHEMBL7214662;DTXSID50629482;GPELOYZLVAHJOP-UHFFFAOYSA-N;MFCD11857697;AKOS006345058;AS-43561;CS-0080835;EN300-128425;3-Methyl-3H-imidazo[4,5-b]pyridine-6-carboxylicacid;Z1201625976;3-Methyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid, AldrichCPR	177.053826	0.1833699999999998	positive	enammol	pluskal_enammol_5003_H20_id
WEVFUSSJCGAVOH-UHFFFAOYSA-N	WEVFUSSJCGAVOH	O=C(O)C1Cc2ccccc2O1	O=C(O)C1Cc2ccccc2O1	1914-60-9	1914-60-9;2,3-dihydrobenzofuran-2-carboxylic acid;2,3-dihydro-1-benzofuran-2-carboxylic acid;2-BENZOFURANCARBOXYLIC ACID, 2,3-DIHYDRO-;MFCD03086168;2,3-dihydro-benzofuran-2-carboxylic acid;SDCCGMLS-0066046.P001;NoName_219;SCHEMBL1519327;DTXSID20901146;DTXSID90380181;WEVFUSSJCGAVOH-UHFFFAOYSA-N;HMS1737C20;2,3-dihydrobenzofuran-2-carboxylic;2,3-Dihydrobenzofuran carboxylic acid;AKOS000268833;AKOS016040159;AKOS025391790;2,3-dihydrobenzofuran-2-carboxylicacid;AB13115;CS-W001099;FS-2671;AM803437;SY064576;FT-0633908;EN300-14618;2,3-DIHYDRO-2-BENZOFURANCARBOXYLIC ACID;A813491;W-206410;2,3-dihydro-1-benzofuran-2-carboxylic acid, AldrichCPR;F2173-1242;Z104377952	164.047344	0.55758	negative	enammol	pluskal_enammol_5003_H20_id
GOLXRNDWAUTYKT-UHFFFAOYSA-N	GOLXRNDWAUTYKT	O=C(O)CCc1c[nH]c2ccccc12	O=C(O)CCc1c[nH]c2ccccc12	3-Indolepropionic acid	3-Indolepropionic acid;830-96-6;Indole-3-propionic acid;3-(1H-Indol-3-yl)propanoic acid;1H-Indole-3-propanoic acid;Indolepropionic acid;3-(3-Indolyl)propionic acid;3-(3-Indolyl)propanoic acid;Indolylpropionic Acid;Oxigon;IPA (auxin);1H-INDOLE-3-PROPIONIC ACID;3-(Indol-3-yl)propionic acid;3-(3-Indole)propionic acid;3-(2-Carboxyethyl)-1H-indole;3-Indolepropionicacid;beta-Indolylpropionate;beta-(3-Indolyl)propionic acid;MFCD00005660;3-(Indol-3-yl)propanoic acid;indole-3-propanoic acid;3-(1H-Indol-3-yl)propionic acid;NSC 3252;NSC 47831;3-(1H-indol-3-yl)-propionic acid;.beta.-Indolepropionic acid;JF49U1Q7KN;VP-20629;.beta.-Indole-3-propionic acid;CHEBI:43580;.beta.-(3-Indolyl)propionic acid;NSC-3252;NSC-47831;.beta.-Indolylpropionate;3-(1H-Indol-3-yl)propionate;1H-Indole-3-proponoic acid;CCRIS 4424;EINECS 212-600-1;UNII-JF49U1Q7KN;BRN 0147733;AI3-17433;b-Indolepropionate;4ejl;3-Indolepropionate;Indole-3-propionic;beta-Indolepropionate;3-indolpropionic acid;b-Indolepropionic acid;b-Indole-3-propionate;3-Indolepropenoic Acid;Acid, 7;VP 20629;3-Indole propionic acid;1H-Indole-3-propionate;beta-Indolepropionic acid;indole-3-proprionic acid;b-(3-Indolyl)propionate;beta-Indole-3-propionate;Maybridge1_002431;3-(3-Indolyl)propanoate;3-(3-Indolyl)propionate;b-Indole-3-propionic acid;beta-(3-Indolyl)propionate;Oprea1_071255;b-(3-Indolyl)propionic acid;beta-Indole-3-propionic acid;Trihy(droxymethyl)aminomethane;5-22-03-00114 (Beilstein Handbook Reference);BIDD:GT0788;DivK1c_001183;SCHEMBL195405;3-(3-indolyl)-propionic acid;CHEMBL207225;GTPL4709;SCHEMBL1767754;SHP622;DTXSID7061192;BDBM31879;HMS548G11;NSC3252;SHP-622;HMS3604I20;HMS3886E03;ACT07008;ALBB-034983;BCP26573;NSC47831;BBL001406;s4809;STK247053;3-(1H-Indol-3-yl)propanoic acid #;AKOS000120911;CCG-115418;CS-W015945;DB02758;FS-3158;HY-W015229;SDCCGMLS-0065895.P001;VP20629;CDS1_000143;NCGC00340705-01;AC-10570;BP-21044;SY015400;DB-011207;Indole-3-propionic acid, >=97.0% (T);Indole-3-propionic acid, >=99.0% (T);AM20060737;FT-0627221;I0032;EN300-20789;3-Indolepropionic acid, ReagentPlus(R), 99%;C22236;I-4000;AB01333057-02;J-650104;Q21098993;3-Indolepropionic acid, Vetec(TM) reagent grade, 99%;F0849-0388;Z104482518;10265-77-7	189.078979	1.70197	missing	enammol	pluskal_enammol_5003_H20_id
MPMCAMAUMJWUKS-UHFFFAOYSA-N	MPMCAMAUMJWUKS	Cc1c(C(=O)O)cnn1C1CCCCC1	Cc1c(C(=O)O)cnn1C1CCCCC1	1-cyclohexyl-5-methyl-1H-pyrazole-4-carboxylic acid	1-cyclohexyl-5-methyl-1H-pyrazole-4-carboxylic acid;288251-50-3;1-cyclohexyl-5-methylpyrazole-4-carboxylic acid;SCHEMBL6052465;MPMCAMAUMJWUKS-UHFFFAOYSA-N;AKOS010523059;CS-0232942;EN300-129653;1-cyclohexyl-5-methyl-1H-pyrazole-4-carboxylicacid;Z802543026	208.121178	2.2855	positive	enammol	pluskal_enammol_5003_H20_id
HPGVNQSYTFVGDG-UHFFFAOYSA-N	HPGVNQSYTFVGDG	CC1(C)CCc2c(cc(C(=O)O)c(=O)[nH]2)C1	CC1(C)CCc2c(cc(C(=O)O)c(=O)[nH]2)C1	6,6-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid	6,6-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid;1342675-19-7;6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxylic acid;AKOS013722558;EN300-114622;Z1227601602	221.105193	2.32376	both	enammol	pluskal_enammol_5003_H20_id
WYVJANJHKTZGQY-UHFFFAOYSA-N	WYVJANJHKTZGQY	O=C(O)Cc1csc(-c2cc(C(F)(F)F)ccc2)n1	O=C(O)Cc1csc(-c2cc(C(F)(F)F)ccc2)n1	886361-94-0	886361-94-0;2-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid;2-(2-(3-(Trifluoromethyl)phenyl)thiazol-4-yl)acetic acid;2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetic acid;2-(2-[3-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-4-YL)ACETIC ACID;CP 79073;NIOSH/XJ1926000;DTXSID70388746;MFCD01939188;AKOS005070843;CS-0253135;XJ19260000;EN300-62523;6Z-0713;J-505416;2-(3-(Trifluoromethyl)phenyl)-4-thiazoleacetic acid;4-Thiazoleacetic acid, 2-(3-(trifluoromethyl)phenyl)-;Z381355708;2-(2-(3-(Trifluoromethyl)phenyl)thiazol-4-yl)aceticacid;4-Thiazoleactetic acid, 2-(alpha,alpha,alpha-trifluoro-m-tolyl)-	287.022784	2.966560000000001	both	enammol	pluskal_enammol_5003_H20_id
RBIFJUFOAYMXFE-UHFFFAOYSA-N	RBIFJUFOAYMXFE	O=C(O)C1COc2ccccc21	O=C(O)C1COc2ccccc21	39891-55-9	39891-55-9;2,3-Dihydro-1-benzofuran-3-carboxylic acid;2,3-Dihydrobenzofuran-3-carboxylic acid;3-Benzofurancarboxylic acid, 2,3-dihydro-;MFCD08669486;SCHEMBL1504617;DTXSID50340201;RBIFJUFOAYMXFE-UHFFFAOYSA-N;AKOS006239290;2,3-Dihydrobenzofuran-3-carboxylicacid;AB45862;BS-13700;SY184208;2,3-Dihydro-3-benzo[b]furancarboxylic acid;3,3,3-Trifluoropropylamine monohydrochloride;CS-0072387;EN300-58952;2,3-Dihydro-1-benzofuran-3-carboxylic acid #;D78639;F8880-3497;Z897815480	164.047344	0.7300800000000001	negative	enammol	pluskal_enammol_5003_H21_id
MRPRAILKWZVBOV-UHFFFAOYSA-N	MRPRAILKWZVBOV	COC(C)c1nc(C)c(C(=O)O)s1	COC(C)c1nc(C)c(C(=O)O)s1	2-(1-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxylic acid	2-(1-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxylic acid;1376219-45-2;BFC21945;AKOS018051172;CS-0221797;EN300-100067;Z1334449960;2-(1-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxylicacid	201.045964	1.6929900000000002	both	enammol	pluskal_enammol_5003_H21_id
RRMLWCYLXRTPCH-UHFFFAOYSA-N	RRMLWCYLXRTPCH	CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1	CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1	4-(tert-butylcarbamoyl)benzoic acid	4-(tert-butylcarbamoyl)benzoic acid;215118-68-6;4-(tert-Butylcarbamoyl)benzoicacid;4-(tert-Butyl carbamoyl)benzoic acid;SCHEMBL3716265;DTXSID00656061;MFCD12173475;AKOS008131970;BS-27768;CS-0211905;EN300-56561;Z425331674	221.105193	1.80368	both	enammol	pluskal_enammol_5003_H21_id
NSQSUWPYDQJPAS-UHFFFAOYSA-N	NSQSUWPYDQJPAS	Cc1cc2c(cc1)c(CC(=O)O)c[nH]2	Cc1cc2c(cc1)c(CC(=O)O)c[nH]2	2-(6-methyl-1H-indol-3-yl)acetic acid	2-(6-methyl-1H-indol-3-yl)acetic acid;52531-20-1;6-Methylindole-3-acetic Acid;6-Methyl-indole-3-acetic acid;CHEMBL232892;SCHEMBL6287419;DTXSID00626123;CCA53120;AC6295;MFCD10035273;AKOS011344347;(6-Methyl-1H-indol-3-yl)acetic acid;KS-9244;SB15319;2-(6-methyl-1H-indol-3-yl)aceticacid;SY058613;CS-0453261;FT-0707204;EN300-60375;A913548;Z940713560	189.078979	1.56558	missing	enammol	pluskal_enammol_5003_H21_id
LSVWZGCNANSDGR-UHFFFAOYSA-N	LSVWZGCNANSDGR	Cn1cc(C(=O)O)c(C2CCCCC2)n1	Cn1cc(C(=O)O)c(C2CCCCC2)n1	3-cyclohexyl-1-methyl-1H-pyrazole-4-carboxylic acid	3-cyclohexyl-1-methyl-1H-pyrazole-4-carboxylic acid;1157394-06-3;3-cyclohexyl-1-methylpyrazole-4-carboxylic acid;AKOS008139180;CS-0120202;EN300-65618;3-cyclohexyl-1-methyl-1H-pyrazole-4-carboxylicacid;Z448247884	208.121178	2.05658	positive	enammol	pluskal_enammol_5003_H21_id
HAKYHETVYYRJRP-UHFFFAOYSA-N	HAKYHETVYYRJRP	O=C(O)c1cn(-c2c(Cl)cccn2)cc1C(F)(F)F	O=C(O)c1cn(-c2c(Cl)cccn2)cc1C(F)(F)F	1708455-97-3	1708455-97-3;1-(3-chloropyridin-2-yl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid;1-(3-chloropyridin-2-yl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid;EN300-55671;1-(3-chloropyridin-2-yl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylicacid	290.00699	2.943270000000001	missing	enammol	pluskal_enammol_5003_H21_id
GAERHPYUMWFUPX-UHFFFAOYSA-N	GAERHPYUMWFUPX	Cn1c(C(=O)O)nc2c1cccn2	Cn1c(C(=O)O)nc2c1cccn2	1-Methyl-1H-imidazo[4,5-b]pyridine-2-carboxylic acid	1-Methyl-1H-imidazo[4,5-b]pyridine-2-carboxylic acid;175399-51-6;1-methylimidazo[4,5-b]pyridine-2-carboxylic acid;EN300-301164;1-Methyl-1H-imidazo[4,5-b]pyridine-2-carboxylicacid	177.053826	0.1833700000000002	positive	enammol	pluskal_enammol_5003_H21_id
XMVOKDPWHPIDSD-UHFFFAOYSA-N	XMVOKDPWHPIDSD	Cc1cn(-c2ccccc2Cl)nc1C(=O)O	Cc1cn(-c2ccccc2Cl)nc1C(=O)O	1-(2-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid	1-(2-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid;1423734-30-8;1-(2-CHLOROPHENYL)-4-METHYLPYRAZOLE-3-CARBOXYLIC ACID;AKOS033426239;EN300-121079;Z1532768268;1-(2-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylicacid	236.035255	2.23289	positive	enammol	pluskal_enammol_5003_H21_id
CKSBJYFSKSPAMJ-UHFFFAOYSA-N	CKSBJYFSKSPAMJ	CNC(C(=O)O)c1c(F)ccc(F)c1	CNC(C(=O)O)c1c(F)ccc(F)c1	2-(2,5-difluorophenyl)-2-(methylamino)acetic acid	2-(2,5-difluorophenyl)-2-(methylamino)acetic acid;1192660-36-8;SCHEMBL24030248;MFCD12047753;AKOS005362913;BS-12170;CS-0256739;(2,5-difluorophenyl)(methylamino)acetic acid;EN300-65134;2-(2,5-difluorophenyl)-2-(methylamino)aceticacid;Z446010990;(2,5-Difluorophenyl)(methylamino)acetic acid (Me-DL-Phg(2,5-diF)-OH)	201.060135	1.2551899999999998	positive	enammol	pluskal_enammol_5003_H22_id
BQAWUJRDPDWOQL-UHFFFAOYSA-N	BQAWUJRDPDWOQL	Cc1c(C(=O)O)cnc2ccnn12	Cc1c(C(=O)O)cnc2ccnn12	7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid	7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;90004-19-6;MFCD11982988;SCHEMBL21816406;DTXSID70653421;BBL010884;STK650673;AKOS005581666;AS-39036;CS-0080344;FT-0684307;EN300-1082583;A860952;7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylicacid;Z1198342537	177.053826	0.41229	both	enammol	pluskal_enammol_5003_H22_id
AAOQQWDQWALLNL-UHFFFAOYSA-N	AAOQQWDQWALLNL	O=C(O)c1c(C(F)(F)F)n(-c2c(Cl)cccn2)nc1	O=C(O)c1c(C(F)(F)F)n(-c2c(Cl)cccn2)nc1	1-(3-chloropyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	1-(3-chloropyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1265323-81-6;1-(3-chloropyridin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;SCHEMBL2295993;AAOQQWDQWALLNL-UHFFFAOYSA-N;AKOS033172146;CS-0259045;EN300-72185;Z1147230202;1-(3-chloropyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid	291.002239	2.33827	negative	enammol	pluskal_enammol_5003_H22_id
CIPIDQRZVASIGN-UHFFFAOYSA-N	CIPIDQRZVASIGN	O=C(O)c1ccc(N2CC=CC2)cc1	O=C(O)c1ccc(N2CC=CC2)cc1	4-(2,5-dihydro-1H-pyrrol-1-yl)benzoic acid	4-(2,5-dihydro-1H-pyrrol-1-yl)benzoic acid;1334011-98-1;4-(2,5-dihydropyrrol-1-yl)benzoic acid;AKOS013669966;CCG-301656;4-(2,5-dihydro-1H-pyrrol-1-yl)benzoicacid;EN300-81016;Z1227735441	189.078979	1.32568	positive	enammol	pluskal_enammol_5003_H22_id
ULCYEGWQENYMDK-UHFFFAOYSA-N	ULCYEGWQENYMDK	Cc1nc(OC2CCC2)c(C(=O)O)c(C)c1	Cc1nc(OC2CCC2)c(C(=O)O)c(C)c1	2-cyclobutoxy-4,6-dimethylpyridine-3-carboxylic acid	2-cyclobutoxy-4,6-dimethylpyridine-3-carboxylic acid;1247523-42-7;2-cyclobutyloxy-4,6-dimethylpyridine-3-carboxylic acid;CHEMBL4952567;AKOS011396863;CS-0238150;EN300-190700;2-cyclobutoxy-4,6-dimethylpyridine-3-carboxylicacid;Z959311106	221.105193	1.7013999999999998	positive	enammol	pluskal_enammol_5003_H22_id
IKIIMRKHGIWFEP-UHFFFAOYSA-N	IKIIMRKHGIWFEP	O=C(O)c1cn(Cc2ccc(Cl)cc2)nc1	O=C(O)c1cn(Cc2ccc(Cl)cc2)nc1	1-(4-chlorobenzyl)-1H-pyrazole-4-carboxylic acid	1-(4-chlorobenzyl)-1H-pyrazole-4-carboxylic acid;1006452-71-6;1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylic acid;MFCD06805382;1-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid;1-(4-chloro-benzyl)-1h-pyrazole-4-carboxylic acid;SCHEMBL4019778;BBL040307;STK350149;AKOS000309082;PS-17843;SY083117;CS-0264419;EN300-92755;F88293;1-(4-chlorobenzyl)-1H-pyrazole-4-carboxylicacid	236.035255	2.1735800000000003	negative	enammol	pluskal_enammol_5003_H22_id
HPBPNENSAKBOER-UHFFFAOYSA-N	HPBPNENSAKBOER	Cc1cc(C(=O)O)nn1C1CCCCC1	Cc1cc(C(=O)O)nn1C1CCCCC1	1-cyclohexyl-5-methyl-1H-pyrazole-3-carboxylic acid	1-cyclohexyl-5-methyl-1H-pyrazole-3-carboxylic acid;1432682-14-8;1-cyclohexyl-5-methylpyrazole-3-carboxylic acid;SCHEMBL24208422;AKOS026729391;CS-0225579;EN300-124351;1-cyclohexyl-5-methyl-1H-pyrazole-3-carboxylicacid;Z1558581681	208.121178	2.2855	positive	enammol	pluskal_enammol_5003_H22_id
VLOIVYPDUSVCLZ-UHFFFAOYSA-N	VLOIVYPDUSVCLZ	NCc1ccccc1CC(=O)O	NCc1ccccc1CC(=O)O	40851-65-8	40851-65-8;2-(2-(Aminomethyl)phenyl)acetic acid;2-Aminomethylphenylacetic acid;2-Aminomethyl-phenylacetic acid;[2-(Aminomethyl)phenyl]acetic Acid;2-[2-(aminomethyl)phenyl]acetic acid;(2-Aminomethyl)phenylacetic acid;(2-(Aminomethyl)phenyl)acetic acid;Benzeneacetic acid, 2-(aminomethyl)-;623T25PB6H;MFCD04038440;2-(AMINOMETHYL)BENZENEACETIC ACID;CHEMBL535644;2-(aminomethyl)phenylacetic acid;EINECS 255-110-3;o-aminomethylphenylacetic acid;SCHEMBL197933;UNII-623T25PB6H;2 -aminomethylphenylacetic acid;2-(Aminomethyl)phenylaceticacid;CHEMBL1188227;DTXSID20193827;VLOIVYPDUSVCLZ-UHFFFAOYSA-N;BCP21708;2-(2-(Aminomethyl)phenyl)aceticacid;BDBM50376752;AKOS006280751;CS-W023054;SB75787;AMY202100081;DS-12403;SY020261;FT-0602766;A50518;EN300-107997;Z1198163910	165.078979	0.6629800000000001	positive	enammol	pluskal_enammol_5003_H22_id
ZCGVZRUPMCMONF-UHFFFAOYSA-N	ZCGVZRUPMCMONF	O=C(O)CC1C=CCCC1	O=C(O)CC1C=CCCC1	3675-31-8	3675-31-8;2-(cyclohex-2-en-1-yl)acetic acid;2-cyclohex-2-en-1-ylacetic acid;2-Cyclohexene-1-aceticacid;cyclohex-2-en-1-ylacetic acid;(2-Cyclohexenyl)acetic Acid;NSC18900;trihydrobenzeneacetic acid;2-Cyclohexene-1-acetic acid;SCHEMBL6077803;DTXSID90280839;ZCGVZRUPMCMONF-UHFFFAOYSA-N;2-(cyclohex-2-en-1-yl)aceticacid;NSC-18900;AKOS006313147;EN300-155339;Z1198264430	140.08373	1.8174	missing	enammol	pluskal_enammol_5003_I3_id
NHNOUTFQKIQWLT-UHFFFAOYSA-N	NHNOUTFQKIQWLT	CC1C(C(=O)O)CCN1c1ccccc1	CC1C(C(=O)O)CCN1c1ccccc1	1797567-32-8	1797567-32-8;2-methyl-1-phenylpyrrolidine-3-carboxylic acid;AKOS026744849;EN300-175049;Z1822369902	205.110279	1.60539	missing	enammol	pluskal_enammol_5003_I3_id
NNGDBMBGLMHIEX-UHFFFAOYSA-N	NNGDBMBGLMHIEX	COc1c(-c2nn(C)cc2)cc(C(=O)O)cc1	COc1c(-c2nn(C)cc2)cc(C(=O)O)cc1	4-methoxy-3-(1-methyl-1H-pyrazol-3-yl)benzoic acid	4-methoxy-3-(1-methyl-1H-pyrazol-3-yl)benzoic acid;1427379-47-2;4-METHOXY-3-(1-METHYLPYRAZOL-3-YL)BENZOIC ACID;SCHEMBL21818874;DTXSID901213045;CHC37947;AKOS033438682;CS-0225714;EN300-124719;4-methoxy-3-(1-methyl-1H-pyrazol-3-yl)benzoicacid;Z1563294395;Benzoic acid, 4-methoxy-3-(1-methyl-1H-pyrazol-3-yl)-	232.084792	0.8967599999999998	positive	enammol	pluskal_enammol_5003_I3_id
RQYKQWFHJOBBAO-SNVBAGLBSA-N	RQYKQWFHJOBBAO	O=C(O)C1CCCN1C(=O)c1ccccc1	O=C(O)[C@H]1CCCN1C(=O)c1ccccc1	115795-02-3	115795-02-3;(2R)-1-benzoylpyrrolidine-2-carboxylic acid;(R)-1-Benzoylpyrrolidine-2-carboxylic acid;MFCD08310561;AKOS017372639;(R)-1-Benzoylpyrrolidine-2-carboxylicacid;CS-0215148;EN300-227586;Z1136515714	219.089543	1.32109	missing	enammol	pluskal_enammol_5003_I3_id
SVKJEUSESWZLJH-UHFFFAOYSA-N	SVKJEUSESWZLJH	CC(C)(C(=O)O)c1cc(F)ccc1	CC(C)(C(=O)O)c1cc(F)ccc1	2-(3-Fluorophenyl)-2-methylpropanoic acid	2-(3-Fluorophenyl)-2-methylpropanoic acid;93748-20-0;SCHEMBL1492782;DTXSID00649771;SVKJEUSESWZLJH-UHFFFAOYSA-N;AKOS010214635;KS-6642;2-(3-Fluorophenyl)-2-methylpropanoicacid;2-(3-fluorophenyl)-2-methylpropionic acid;FT-0681645;EN300-80987;A854135;Z725146400	182.074308	2.13319	missing	enammol	pluskal_enammol_5003_I3_id
VXZHQADIRFFCMJ-UHFFFAOYSA-N	VXZHQADIRFFCMJ	O=C(O)c1cc2c(Cl)cccc2[nH]1	O=C(O)c1cc2c(Cl)cccc2[nH]1	4-Chloro-1H-indole-2-carboxylic acid	"4-Chloro-1H-indole-2-carboxylic acid;24621-73-6;4-Chloroindole-2-carboxylic acid;1H-Indole-2-carboxylic acid, 4-chloro-;MFCD02664470;EINECS 246-364-6;4-chloro-1H-indole-2-carboxylicacid;NSC148347;1H-INDOLE-2-CARBOXYLIC ACID,4-CHLORO-;Oprea1_600492;SCHEMBL970309;CHEMBL312668;4-Chloroindole-2-carboxylicacid;DTXSID60179367;VXZHQADIRFFCMJ-UHFFFAOYSA-N;BBL012513;STK501548;AKOS000118422;NSC 148347;NSC-148347;SB36153;""4-chlor-1H-indole-2-carbons&#xe4;ure"";AC-22700;BS-13791;SY035450;BB 0248956;CS-0054251;FT-0692436;EN300-15080;A817401;Z119989536;""4-chloro-1H-indole-2-carboxylic acid;4-Chloroindole-2-carboxylic Acid"";W6A"	195.008706	2.03637	missing	enammol	pluskal_enammol_5003_I3_id
SKBFAHZHLILURA-UHFFFAOYSA-N	SKBFAHZHLILURA	O=C(O)CC1Sc2c(cc(Cl)cc2)NC1=O	O=C(O)CC1Sc2c(cc(Cl)cc2)NC1=O	7190-20-7	7190-20-7;(6-CHLORO-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-2-YL)ACETIC ACID;2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid;2H-1,4-Benzothiazine-2-acetic acid, 6-chloro-3,4-dihydro-3-oxo-;2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid;2-(6-Chloro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetic acid;DTXSID30585390;MFCD08271856;STL301641;AKOS000268913;AKOS016040152;CS-0242293;EN300-24700;J-501661;Z199507054;(6-chloro-3-oxo-3,4-dihydro-2h-benzo[1,4]thiazin-2-yl)acetic acid;2-(6-Chloro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)aceticacid;(6-CHLORO-3-OXO-3,4-DIHYDRO-2H-BENZO[1,4]THIAZIN-2-YL)-ACETIC ACID	256.991342	1.73888	missing	enammol	pluskal_enammol_5003_I3_id
CJINJZBZXGTZQD-UHFFFAOYSA-N	CJINJZBZXGTZQD	O=C(O)Cc1cc2c(OCCCO2)c(Cl)c1	O=C(O)Cc1cc2c(OCCCO2)c(Cl)c1	874623-17-3	874623-17-3;(9-Chloro-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-acetic acid;2-(9-Chloro-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)acetic acid;2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid;2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid;AKOS000302013;NCGC00333911-01;CS-0235206;EN300-15410;AB01324136-02;Z144904446;2-(9-Chloro-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)aceticacid	242.034587	1.14887	missing	enammol	pluskal_enammol_5003_I3_id
SFDOUCZRVOYGNG-UHFFFAOYSA-N	SFDOUCZRVOYGNG	O=C(O)c1ccc(NC(=O)c2ccncc2)cc1	O=C(O)c1ccc(NC(=O)c2ccncc2)cc1	4-(isonicotinoylamino)benzoic acid	4-(isonicotinoylamino)benzoic acid;5651-66-1;4-(pyridine-4-amido)benzoic acid;4-(pyridine-4-carbonylamino)benzoic Acid;4-(isonicotinamido)benzoic acid;Oprea1_151700;SCHEMBL6990840;4-(isonicotinoylamino)benzoicacid;DTXSID601266788;MFCD00690329;AKOS000124848;LS-10707;4-[(4-Pyridinylcarbonyl)amino]benzoic acid;CS-0247163;EN300-35854;Z56755707	242.069142	1.54207	missing	enammol	pluskal_enammol_5003_I4_id
NZVSMLAWSLCRFN-UHFFFAOYSA-N	NZVSMLAWSLCRFN	Cc1nn(C)c(C)c1CCC(=O)O	Cc1nn(C)c(C)c1CCC(=O)O	3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid	3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid;956352-96-8;3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid;3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-propionic acid;MLS000716522;CHEMBL1871003;HMS2639A21;HMS3364P06;BBL013026;MFCD04970957;STK348639;AKOS000264089;BS-3994;SMR000278039;BB 0219871;CS-0206949;3-(trimethyl-1H-pyrazol-4-yl)propanoic acid;EN300-25397;F11702;3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoicacid;J-510407;3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-propionic  acid;Z203887722;3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)propanoic acid, AldrichCPR	182.105528	0.89001	missing	enammol	pluskal_enammol_5003_I4_id
VIQGTOBLWCFKHL-UHFFFAOYSA-N	VIQGTOBLWCFKHL	O=C(O)CCc1nocc1	O=C(O)CCc1nocc1	3-(1,2-oxazol-3-yl)propanoic acid	3-(1,2-oxazol-3-yl)propanoic acid;855747-49-8;isoxazolepropionic acid;SCHEMBL2947389;3-(1,2-oxazol-3-yl)propanoicacid;AKOS006304411;E72890;EN300-222155;Z1198279853	141.042593	0.6370900000000002	missing	enammol	pluskal_enammol_5003_I4_id
PRHJJQGNCUDYOZ-UHFFFAOYSA-N	PRHJJQGNCUDYOZ	Cc1c(C(=O)O)cc2cnn(C(C)C)c2n1	Cc1c(C(=O)O)cc2cnn(C(C)C)c2n1	878218-58-7	878218-58-7;1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid;6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid;SCHEMBL18984445;HMS1779P03;MFCD08239636;AKOS001214634;CS-0241912;EN300-24112;AB00748105-01;Z169506464;6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylicacid	219.100777	1.48098	missing	enammol	pluskal_enammol_5003_I4_id
OHQZQJMGYRDNTQ-UHFFFAOYSA-N	OHQZQJMGYRDNTQ	O=C(O)c1cn(C2CCCCC2)nn1	O=C(O)c1cn(C2CCCCC2)nn1	1-cyclohexyl-1H-1,2,3-triazole-4-carboxylic acid	1-cyclohexyl-1H-1,2,3-triazole-4-carboxylic acid;1333542-85-0;1-cyclohexyltriazole-4-carboxylic acid;1H-1,2,3-Triazole-4-carboxylic acid, 1-cyclohexyl-;AKOS008149910;CS-0217719;EN300-83259;1-cyclohexyl-1H-1,2,3-triazole-4-carboxylicacid;F1907-0049;Z931062988	195.100777	1.4267899999999998	positive	enammol	pluskal_enammol_5003_I4_id
HOHYEMLUXLUALK-UHFFFAOYSA-N	HOHYEMLUXLUALK	Cc1ccc(-c2nc(CC(=O)O)cs2)cc1	Cc1ccc(-c2nc(CC(=O)O)cs2)cc1	[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetic acid	[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetic acid;16441-30-8;2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetic Acid;MFCD06655798;STL457169;AKOS000348526;2-(2-(p-Tolyl)thiazol-4-yl)aceticacid;LS-04862;2-(2-(p-Tolyl)thiazol-4-yl)acetic acid;CS-0308808;EN300-13330;SR-01000051648;SR-01000051648-1;Z90122377	233.05105	2.2561800000000005	missing	enammol	pluskal_enammol_5003_I4_id
RSHSSGDUMLTSEG-UHFFFAOYSA-N	RSHSSGDUMLTSEG	COc1cc2c(cc1)oc(C)c2C(=O)O	COc1cc2c(cc1)oc(C)c2C(=O)O	29735-88-4	29735-88-4;5-methoxy-2-methyl-1-benzofuran-3-carboxylic acid;5-Methoxy-2-methyl-benzofuran-3-carboxylic acid;3-Benzofurancarboxylic acid, 5-methoxy-2-methyl-;5-methoxy-2-methylbenzofuran-3-carboxylic acid;MFCD00454305;CBMicro_024386;5-Methoxy-2-methyl-benzofuran-3-carboxylicacid;Cambridge id 6103519;Oprea1_730942;SCHEMBL1839725;DTXSID20350135;RSHSSGDUMLTSEG-UHFFFAOYSA-N;CCG-13948;STK281780;AKOS000164193;2-methyl-3-carboxy-5-methoxybenzofuran;BIM-0024585.P001;CS-0249659;EU-0018507;FT-0735056;EN300-44265;AG-690/36532015;SR-01000454811;SR-01000454811-1;Z87002128;F0308-0034	206.057909	1.44777	missing	enammol	pluskal_enammol_5003_I4_id
ZBDXJNSQBIUHPE-UHFFFAOYSA-N	ZBDXJNSQBIUHPE	O=C(O)Cc1csc2nc(-c3ccccc3)cn12	O=C(O)Cc1csc2nc(-c3ccccc3)cn12	68347-91-1	68347-91-1;(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetic acid;2-(6-phenylimidazo[2,1-b]thiazol-3-yl)acetic acid;2-{6-phenylimidazo[2,1-b][1,3]thiazol-3-yl}acetic acid;2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetic acid;MFCD02070157;{6-Phenylimidazo[2,1-b][1,3]thiazol-3-yl}acetic acid;TimTec1_003570;Oprea1_408092;DTXSID80350050;ZBDXJNSQBIUHPE-UHFFFAOYSA-N;HMS1544C06;BBL010910;STK658794;AKOS001204878;NS-03965;CS-0241881;FT-0717687;EN300-23999;2-(6-phenylimidazo[2,1-b]thiazol-3-yl)aceticacid;F1967-0982	258.046299	2.04096	missing	enammol	pluskal_enammol_5003_I4_id
QBOYJJFSHNEBIS-UHFFFAOYSA-N	QBOYJJFSHNEBIS	Cn1cc(-c2nn(C)cc2C(=O)O)cn1	Cn1cc(-c2nn(C)cc2C(=O)O)cn1	1249019-47-3	1249019-47-3;1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole-4-carboxylic acid;1-methyl-3-(1-methylpyrazol-4-yl)pyrazole-4-carboxylic acid;1,1'-dimethyl-1h,1'h-[3,4'-bipyrazole]-4-carboxylic acid;MFCD16109147;AKOS011066126;SY161110;CS-0235448;EN300-156854;Z871789140;1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole-4-carboxylicacid;1,1 inverted exclamation mark -Dimethyl-1H,1 inverted exclamation mark H-[3,4 inverted exclamation mark -bipyrazole]-4-carboxylic Acid	206.080376	0.08407	positive	enammol	pluskal_enammol_5003_I5_id
CTNHTIHQPGDYJK-UHFFFAOYSA-N	CTNHTIHQPGDYJK	Cc1cn2c(CC(=O)O)csc2n1	Cc1cn2c(CC(=O)O)csc2n1	68347-90-0	68347-90-0;(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)acetic acid;2-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}acetic acid;2-(6-methylimidazo[2,1-b]thiazol-3-yl)acetic acid;2-(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)acetic acid;Oprea1_421728;SCHEMBL3782237;DTXSID30499206;CTNHTIHQPGDYJK-UHFFFAOYSA-N;HMS1759M07;MFCD02070156;AKOS000119200;CS-0241887;EN300-24017;2-(6-methylimidazo[2,1-b]thiazol-3-yl)aceticacid;Z168812566;(6-METHYLIMIDAZO[2,1-B][1,3]THIAZOL-3-YL)ACETICACID;(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)acetic acid, AldrichCPR	196.030648	1.00769	missing	enammol	pluskal_enammol_5003_I5_id
QZUPPAXAHFHZCC-UHFFFAOYSA-N	QZUPPAXAHFHZCC	O=C(O)c1c(C2CC2)ocn1	O=C(O)c1c(C2CC2)ocn1	917828-31-0	917828-31-0;5-CYCLOPROPYL-1,3-OXAZOLE-4-CARBOXYLIC ACID;5-Cyclopropyloxazole-4-carboxylic acid;SCHEMBL1760485;DTXSID70650899;MFCD09864342;5-Cyclopropyloxazole-4-carboxylicacid;AKOS010901491;AT13885;FS-6539;CS-0240064;FT-0740840;EN300-223889;5-cyclopropyl-1,3-oxazole-4-carboxylic acid, AldrichCPR;F8882-6540;Z838909232	153.042593	1.14078	missing	enammol	pluskal_enammol_5003_I5_id
FCFGJNOOQYQMKY-UHFFFAOYSA-N	FCFGJNOOQYQMKY	Cc1cc(C(=O)O)nn1C(C)(C)C	Cc1cc(C(=O)O)nn1C(C)(C)C	376387-68-7	376387-68-7;1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid;1-(tert-Butyl)-5-methyl-1H-pyrazole-3-carboxylic acid;1H-Pyrazole-3-carboxylic acid, 1-(1,1-dimethylethyl)-5-methyl-;1-tert-butyl-5-methylpyrazole-3-carboxylic acid;Maybridge3_007623;SCHEMBL574266;FCFGJNOOQYQMKY-UHFFFAOYSA-N;HMS1452O14;BQA38768;MFCD01313628;AKOS015838055;AS-5494;IDI1_019010;CS-0113098;FT-0746866;EN300-42964;D77188;1-(tert-Butyl)-5-methyl-1H-pyrazole-3-carboxylicacid;Z431986130	182.105528	1.5353	missing	enammol	pluskal_enammol_5003_I5_id
KBQWFOMDKNVSAD-UHFFFAOYSA-N	KBQWFOMDKNVSAD	Cc1c(C(=O)O)cnn1-c1ccc(F)cc1	Cc1c(C(=O)O)cnn1-c1ccc(F)cc1	1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid	1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid;217073-76-2;1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylic acid;MFCD02677737;1H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-5-methyl-;SCHEMBL1074233;OSM-S-242;AMY7852;DTXSID50401422;KBQWFOMDKNVSAD-UHFFFAOYSA-N;BBL011170;STK930337;AKOS000131854;AS-5669;BP-13170;BB 0219870;CS-0096782;FT-0605717;EN300-29372;D70952;W-206672;Z235361941;1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylicacid;1-(4-Fluoro-phenyl)-5-methyl-1H-pyrazole-4-c arboxylic acid;1-(4-Fluoro-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid;1-(4-FLUOROPHENYL)-5-METHYL1HPYRAZOLE-4-CARBOXYLIC ACID	220.064806	1.71859	missing	enammol	pluskal_enammol_5003_I5_id
WWZWHMKDOILESF-UHFFFAOYSA-N	WWZWHMKDOILESF	O=C(O)C1CC=CCC1c1nc2ccccc2s1	O=C(O)C1CC=CCC1c1nc2ccccc2s1	6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid	6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid;501916-81-0;6-(benzo[d]thiazol-2-yl)cyclohex-3-enecarboxylic acid;STK505388;AKOS000200748;AKOS016345603;NCGC00321672-01;CS-0243895;EN300-26963;AB00629642-04;AK-105/40689580;3-Cyclohexene-1-carboxylic acid, 6-(2-benzothiazolyl)-;F1909-0049;Z235343009;6-(1,3-benzothiazol-2-yl)-3-cyclohexene-1-carboxylic acid	259.0667	2.9475700000000016	missing	enammol	pluskal_enammol_5003_I5_id
RBDGGOFJVGYIEY-UHFFFAOYSA-N	RBDGGOFJVGYIEY	CCc1cc(N2CC(C(=O)O)CC2=O)ccc1	CCc1cc(N2CC(C(=O)O)CC2=O)ccc1	1-(3-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(3-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;63674-69-1;DTXSID901207858;AKOS000142410;AKOS022489457;EN300-30441;1-(3-ethylphenyl)-5-oxopyrrolidine-3-carboxylicacid;3-Pyrrolidinecarboxylic acid, 1-(3-ethylphenyl)-5-oxo-;Z228588658	233.105193	1.25118	missing	enammol	pluskal_enammol_5003_I5_id
QHVTWKGAGKEAJV-UHFFFAOYSA-N	QHVTWKGAGKEAJV	Cc1ccc(Cn2nc(C)c(C(=O)O)c2C)cc1	Cc1ccc(Cn2nc(C)c(C(=O)O)c2C)cc1	926240-70-2	926240-70-2;3,5-Dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylic acid;3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole-4-carboxylic acid;3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic Acid;MFCD06660493;AKOS000117041;KS-7938;CS-0220860;EN300-07741;Z90123572	244.121178	2.2813100000000004	missing	enammol	pluskal_enammol_5003_I5_id
UXYCNMJKQFUIAB-UHFFFAOYSA-N	UXYCNMJKQFUIAB	CCn1nc(C(C)C)cc1C(=O)O	CCn1nc(C(C)C)cc1C(=O)O	956397-13-0	956397-13-0;1-ethyl-3-isopropyl-1H-pyrazole-5-carboxylic acid;2-Ethyl-5-isopropyl-2H-pyrazole-3-carboxylic acid;1-Ethyl-3-(Propan-2-Yl)-1H-Pyrazole-5-Carboxylic Acid;2-ethyl-5-propan-2-ylpyrazole-3-carboxylic acid;SCHEMBL2214558;DTXSID20424380;MFCD08144084;STL584021;AKOS000303324;AS-68183;BB 0219314;FT-0677924;EN300-35905;VU0609686-1;W18959;1-ethyl-3-isopropyl-1H-pyrazole-5-carboxylicacid;2-Ethyl-5-isopropyl-2H-pyrazole-3-carboxylicacid;F3305-0606;1-Ethyl-3-isopropyl-1H-pyrazole-5-carboxylic acid, AldrichCPR	182.105528	1.61518	missing	enammol	pluskal_enammol_5003_I6_id
TWOKXLOYDCTMAJ-UHFFFAOYSA-N	TWOKXLOYDCTMAJ	O=C(O)C1(Cc2nc3ccccc3[nH]2)CCCC1	O=C(O)C1(Cc2nc3ccccc3[nH]2)CCCC1	852399-56-5	852399-56-5;1-(1H-benzimidazol-2-ylmethyl)cyclopentanecarboxylic acid;1-(1H-1,3-benzodiazol-2-ylmethyl)cyclopentane-1-carboxylic acid;1-(1H-benzimidazol-2-ylmethyl)cyclopentane-1-carboxylic acid;1-[(1H-1,3-benzodiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;MLS001171546;CHEMBL1703057;DTXSID701331132;HMS1748P03;HMS2890A12;MFCD06655500;AKOS000117849;SMR000595611;CS-0232637;EN300-12789;SR-01000065926;SR-01000065926-1;Z85923112;1-(1H-1,3-benzodiazol-2-ylmethyl)cyclopentane-1-carboxylicacid	244.121178	2.26727	missing	enammol	pluskal_enammol_5003_I6_id
QEBFYEKSQILKOY-UHFFFAOYSA-N	QEBFYEKSQILKOY	CCc1c(C(=O)O)c(C)no1	CCc1c(C(=O)O)c(C)no1	69083-54-1	69083-54-1;5-Ethyl-3-methyl-isoxazole-4-carboxylic acid;5-ethyl-3-methyl-1,2-oxazole-4-carboxylic acid;5-ethyl-3-methylisoxazole-4-carboxylic acid;4-Isoxazolecarboxylic acid, 5-ethyl-3-methyl-;MLS000716899;SCHEMBL1572504;CHEMBL1896040;DTXSID70397954;QEBFYEKSQILKOY-UHFFFAOYSA-N;HMS1702E21;HMS2627L15;AKOS000532743;SMR000278416;5-ethyl-3-methylisoxazole-4-carboxylicacid;5-Ethyl-3-methyl-4-isoxazolecarboxylic acid;BB 0253309;CS-0237009;EN300-17651;A915580;Z56973555	155.058243	1.0794899999999998	both	enammol	pluskal_enammol_5003_I6_id
KPWQEBRONVVIER-UHFFFAOYSA-N	KPWQEBRONVVIER	Cc1c(C)cc(-c2c(CC(=O)O)sc(N)n2)cc1	Cc1c(C)cc(-c2c(CC(=O)O)sc(N)n2)cc1	871478-85-2	871478-85-2;2-[2-amino-4-(3,4-dimethylphenyl)-1,3-thiazol-5-yl]acetic Acid;[2-amino-4-(3,4-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid;(2-Amino-4-(3,4-dimethylphenyl)-1,3-thiazol-5-yl)acetic acid;2-(2-Amino-4-(3,4-dimethylphenyl)thiazol-5-yl)acetic acid;STK913959;AKOS005652998;BB 0218698;CS-0234799;EN300-14763;Z104495390;2-(2-Amino-4-(3,4-dimethylphenyl)thiazol-5-yl)aceticacid	262.077599	1.71148	positive	enammol	pluskal_enammol_5003_I6_id
IFGHTPMYTIIOAF-UHFFFAOYSA-N	IFGHTPMYTIIOAF	CC1CC(=O)Nc2c(cc(C(=O)O)cc2)N1	CC1CC(=O)Nc2c(cc(C(=O)O)cc2)N1	1555501-43-3	1555501-43-3;4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid;4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid;AKOS021108769;EN300-225274;Z1543462714;4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylicacid	220.084792	0.7114699999999998	missing	enammol	pluskal_enammol_5003_I6_id
DYVXURZASBPYFR-UHFFFAOYSA-N	DYVXURZASBPYFR	O=C(O)C1CCN(c2ncccn2)CC1	O=C(O)C1CCN(c2ncccn2)CC1	303144-44-7	303144-44-7;1-(Pyrimidin-2-Yl)Piperidine-4-Carboxylic Acid;1-Pyrimidin-2-yl-piperidine-4-carboxylic acid;1-pyrimidin-2-ylpiperidine-4-carboxylic acid;1-(2-Pyrimidinyl)piperidine-4-carboxylic acid;1-(2-pyrimidinyl)-4-piperidinecarboxylic acid;4-Piperidinecarboxylic acid, 1-(2-pyrimidinyl)-;MFCD00664474;SMR000029805;Oprea1_776539;MLS000094215;MLS004820296;SCHEMBL195842;CHEMBL1601626;DTXSID30377611;DYVXURZASBPYFR-UHFFFAOYSA-N;HMS1631J05;HMS2182J21;HMS3447A18;BBL028852;STK610111;AKOS000200753;CCG-142806;SB43378;AM20090415;BB 0248129;CS-0199393;FT-0651383;EN300-26541;1-(Pyrimidin-2-Yl)Piperidine-4-CarboxylicAcid;A25422;11H-955;J-505120;1-(2-Pyrimidinyl)-4-piperidinecarboxylic acid, AldrichCPR	207.100777	0.3969899999999997	missing	enammol	pluskal_enammol_5003_I6_id
SYZXDAOTZRWAOH-UHFFFAOYSA-N	SYZXDAOTZRWAOH	Cc1nn(C)c(C)c1CC(C)C(=O)O	Cc1nn(C)c(C)c1CC(C)C(=O)O	2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid	2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid;1007464-61-0;2-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid;2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid;AKOS003673710;AKOS017525957;EN300-87977;Z1259082450	196.121178	1.13601	missing	enammol	pluskal_enammol_5003_I6_id
DFTUTKZCUVWXKB-UHFFFAOYSA-N	DFTUTKZCUVWXKB	CCc1ccc(N2CC(C(=O)O)CC2=O)cc1	CCc1ccc(N2CC(C(=O)O)CC2=O)cc1	1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid	1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;133748-26-2;1-(4-Ethylphenyl)-2-oxopyrrolidine-4-carboxylic acid;1-(4-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;MFCD00469851;1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;DFTUTKZCUVWXKB-UHFFFAOYSA-N;Oprea1_037566;Oprea1_861873;SCHEMBL6272230;HMS1671N11;BBL008523;STK103125;AKOS000263406;AKOS016040996;BS-4405;BB 0217886;EU-0002741;EN300-06158;SR-01000411138;J-503292;SR-01000411138-1;1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylicacid;Z56921458;1-(4-ethylphenyl)-2-oxopyrrolidine-4-carboxylic acid, AldrichCPR	233.105193	1.25118	missing	enammol	pluskal_enammol_5003_I6_id
PKLZSYAHHJSOFE-UHFFFAOYSA-N	PKLZSYAHHJSOFE	CC(C)(C)C(=O)N1CCCC1C(=O)O	CC(C)(C)C(=O)N1CCCC1C(=O)O	1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylic acid	1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylic acid;114525-92-7;MLS000530335;SMR000135311;Maybridge3_006549;Opera_ID_1885;Cambridge id 5479314;CHEMBL40154;SCHEMBL2636385;1-(2,2-dimethylpropanoyl)proline;HMS1449J15;HMS2358F16;MFCD00179481;AKOS000127756;AKOS016884978;SDCCGMLS-0064693.P001;IDI1_017936;CS-0245586;EN300-30709;1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylicacid;Z85890936	199.120843	1.1081	missing	enammol	pluskal_enammol_5003_I7_id
SKENNNIZCVLEPM-UHFFFAOYSA-N	SKENNNIZCVLEPM	O=C(O)C1CCCCN1c1ncccn1	O=C(O)C1CCCCN1c1ncccn1	1-(PYRIMIDIN-2-YL)PIPERIDINE-2-CARBOXYLIC ACID	1-(PYRIMIDIN-2-YL)PIPERIDINE-2-CARBOXYLIC ACID;1102854-35-2;1-pyrimidin-2-ylpiperidine-2-carboxylic acid;1-Pyrimidin-2-yl-piperidine-2-carboxylic acid;2743939-53-7;CUB85435;AKOS000126089;AKOS016346774;CCG-209086;SY316520;CS-0246154;EN300-31822;(S)-1-(2-Pyrimidinyl)piperidine-2-carboxylic Acid;1-(PYRIMIDIN-2-YL)PIPERIDINE-2-CARBOXYLICACID;Z275027108	207.100777	0.5394899999999998	missing	enammol	pluskal_enammol_5003_I7_id
SZHPLTRAPHLPQM-UHFFFAOYSA-N	SZHPLTRAPHLPQM	CCn1nc(C)c(C(=O)O)n1	CCn1nc(C)c(C(=O)O)n1	2-ethyl-5-methyl-2H-1,2,3-triazole-4-carboxylic acid	2-ethyl-5-methyl-2H-1,2,3-triazole-4-carboxylic acid;871892-44-3;2-ethyl-5-methyltriazole-4-carboxylic acid;SCHEMBL20600392;AKOS023876939;EN300-215852;2-ethyl-5-methyl-2H-1,2,3-triazole-4-carboxylicacid;Z1262517476	155.069477	0.1951999999999999	positive	enammol	pluskal_enammol_5003_I7_id
APYLGUGGCARYFQ-UHFFFAOYSA-N	APYLGUGGCARYFQ	CC(=O)NC1(C(=O)O)CCCCC1	CC(=O)NC1(C(=O)O)CCCCC1	1-acetamidocyclohexane-1-carboxylic Acid	1-acetamidocyclohexane-1-carboxylic Acid;4854-47-1;SCHEMBL3704763;MFCD09933315;AKOS000175199;1-acetamidocyclohexane-1-carboxylicAcid;CS-0250037;EN300-49111;AB00988011-01;Z85888094;1-(Acetylamino)cyclohexanecarboxylic acid (Ac-Ac6c-OH)	185.105193	0.9099999999999996	missing	enammol	pluskal_enammol_5003_I7_id
YOUOTTVHRHEWFF-UHFFFAOYSA-N	YOUOTTVHRHEWFF	O=C(O)c1nn(-c2ccc(F)cc2)c2c1CCC2	O=C(O)c1nn(-c2ccc(F)cc2)c2c1CCC2	1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid	1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid;123345-03-9;1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid;SCHEMBL10479480;AKOS009104411;EN300-26000;AB00757779-01;Z220354982;1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylicacid	246.080456	1.84416	missing	enammol	pluskal_enammol_5003_I7_id
FJWNGDWJFIQNEG-UHFFFAOYSA-N	FJWNGDWJFIQNEG	COc1c2cc(C(=O)O)[nH]c2c(OC)cc1	COc1c2cc(C(=O)O)[nH]c2c(OC)cc1	4,7-Dimethoxy-1H-indole-2-carboxylic acid	4,7-Dimethoxy-1H-indole-2-carboxylic acid;31271-83-7;1H-Indole-2-carboxylic acid, 4,7-dimethoxy-;MFCD02664474;4,7-dimethoxyindole-2-carboxylic acid;4,7-Dimethoxy-1H-indole-2-carboxylicacid;MLS000123460;SCHEMBL3602542;CHEMBL1305515;DTXSID20333509;HMS2483F04;BBL020242;STK123559;AKOS000265777;SMR000124114;VS-07084;4,7-dimethoxy-1 h-indole-2-carboxylic acid;BB 0248959;FT-0677274;EN300-15091;F81638;SR-01000363594;J-514177;SR-01000363594-1;4,7-Dimethoxy-1H-indole-2-carboxylic acid, AldrichCPR;Z119990442	221.068808	0.4753499999999997	missing	enammol	pluskal_enammol_5003_I7_id
OJKNXYHTQNXSEG-UHFFFAOYSA-N	OJKNXYHTQNXSEG	Cc1ccc(CN2C(=O)CCC2C(=O)O)cc1	Cc1ccc(CN2C(=O)CCC2C(=O)O)cc1	1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid	1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;87341-45-5;2211041-37-9;ChemDiv2_003461;SCHEMBL16601242;HMS1378N07;AKOS008152444;1-(4-METHYLBENZYL)-5-OXOPROLINE;CS-0264694;EU-0033285;EN300-93917;SR-01000095851;SR-01000095851-1;1-(4-Methylbenzyl)-5-oxopyrrolidine-2-carboxylic acid;Z1021465894	233.105193	1.4612	missing	enammol	pluskal_enammol_5003_I7_id
QWSDNLVYBMNSEJ-UHFFFAOYSA-N	QWSDNLVYBMNSEJ	Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)O	Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)O	2-[1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid	2-[1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid;32701-92-1;2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid;[1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid;SCHEMBL11264646;QWSDNLVYBMNSEJ-UHFFFAOYSA-N;BBL031253;MFCD09046049;STK977892;AKOS000114468;SY177328;VS-10354;BB 0243375;CS-0249236;EN300-42836;D85553;3,5-dimethyl-1-(p-chlorophenyl)-pyrazol-4-acetic acid;Z239550880;2-[1-(4-Chlorophenyl)-3,5-dimethyl-4-pyrazolyl]acetic Acid;[1-(4-Chloro-phenyl)-3,5-dimethyl-1H-pyrazol -4-yl]-acetic acid;2-[1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]aceticacid	264.066555	2.4155	missing	enammol	pluskal_enammol_5003_I7_id
QJNNHJVSQUUHHE-UHFFFAOYSA-N	QJNNHJVSQUUHHE	Cc1c(CC(=O)O)c2ccccc2[nH]1	Cc1c(CC(=O)O)c2ccccc2[nH]1	2-Methylindole-3-acetic acid	2-Methylindole-3-acetic acid;1912-43-2;2-(2-methyl-1H-indol-3-yl)acetic acid;(2-Methyl-1H-indol-3-yl)acetic acid;1H-Indole-3-acetic acid, 2-methyl-;2-Methyl-3-indoleacetic acid;MFCD00075006;2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid;2-Methylindole-3-aceticacid;2-(2-methylindol-3-yl)acetic acid;SMR000036607;2-Me-IAA;Oprea1_079937;MLS000039417;SCHEMBL379103;2-methyl-idole-3-acetic acid;2-Methylindole-3- acetic acid;CHEMBL312858;(2-methyl-3-indolyl)acetic acid;DTXSID90343337;CHEBI:182632;HMS2462J09;AMY25853;BCP27439;(2-Methyl-indol-3-yl)-acetic acid;2-(2-Methyl-3-indolyl)acetic Acid;BBL012863;STK119955;2-Methyl-3-indoleacetic acid, 98%;AKOS000113538;AC-6734;CS-W015941;FS-2263;(2-Methyl-1H-indol-3-yl)acetic acid #;SY062285;A4222;FT-0613059;EN300-31810;M-3960;AN-666/13378006;SR-01000397827;Q-102907;SR-01000397827-1;Z335447192;QN5	189.078979	1.56558	missing	enammol	pluskal_enammol_5003_I8_id
YZHIQGPZSGQQQP-UHFFFAOYSA-N	YZHIQGPZSGQQQP	CCS(=O)(=O)N1CCCC(C(=O)O)C1	CCS(=O)(=O)N1CCCC(C(=O)O)C1	1-(ethylsulfonyl)piperidine-3-carboxylic acid	1-(ethylsulfonyl)piperidine-3-carboxylic acid;702695-86-1;1-ethylsulfonylpiperidine-3-carboxylic Acid;1-(ethanesulfonyl)piperidine-3-carboxylic acid;SCHEMBL9949471;MFCD03830441;STK422019;AKOS000130092;AKOS016037674;LS-10565;1-(ethylsulfonyl)piperidine-3-carboxylicacid;CS-0245776;EN300-31119;F0918-7139;Z228588548	221.072179	0.1327000000000002	missing	enammol	pluskal_enammol_5003_I8_id
KRBKBSUHIBFJRE-UHFFFAOYSA-N	KRBKBSUHIBFJRE	Cc1nn(C)c2c1c(C(=O)O)cc(C(C)C)n2	Cc1nn(C)c2c1c(C(=O)O)cc(C(C)C)n2	929973-66-0	929973-66-0;1,3-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;6-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;MFCD09040584;1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid;BBL031220;STK646170;AKOS000263647;VS-10332;CS-0244194;EN300-27337;Z98638409;1,3-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid	233.116427	1.5057699999999998	missing	enammol	pluskal_enammol_5003_I8_id
CZULJFJPGZUPHO-UHFFFAOYSA-N	CZULJFJPGZUPHO	O=C(O)c1c[nH]c(C(=O)N2CCCC2)c1	O=C(O)c1c[nH]c(C(=O)N2CCCC2)c1	5-(Pyrrolidine-1-carbonyl)-1H-pyrrole-3-carboxylic acid	5-(Pyrrolidine-1-carbonyl)-1H-pyrrole-3-carboxylic acid;923113-44-4;5-(pyrrolidin-1-ylcarbonyl)-1H-pyrrole-3-carboxylic acid;AKOS009104614;SB62976;CS-0243219;EN300-26099;5-(1-pyrrolidinylcarbonyl)-1H-pyrrole-3-carboxylic acid;5-(Pyrrolidine-1-carbonyl)-1H-pyrrole-3-carboxylicacid;Z220542622	208.084792	0.83948	missing	enammol	pluskal_enammol_5003_I8_id
OWLMBHUAWNJFSB-UHFFFAOYSA-N	OWLMBHUAWNJFSB	O=C(O)C1CCN(c2nc3ccccc3o2)CC1	O=C(O)C1CCN(c2nc3ccccc3o2)CC1	1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid	1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid;181811-46-1;1-(benzo[d]oxazol-2-yl)piperidine-4-carboxylic acid;ChemDiv2_002988;1-Benzooxazol-2-ylpiperidine-4-carboxylic acid;SCHEMBL2040215;HMS1377H18;AKOS000117378;CCG-200183;CS-0222162;EN300-11057;1-Benzooxazol-2-yl-piperidine-4-carboxylic acid;AB00728568-01;SR-01000093490;1-(benzo[d]oxazol-2-yl)piperidine-4-carboxylicacid;J-502837;SR-01000093490-1;Z57032576;1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylic acid, AldrichCPR	246.100442	1.31977	missing	enammol	pluskal_enammol_5003_I8_id
AQQXGLGQEUMZDG-UHFFFAOYSA-N	AQQXGLGQEUMZDG	CC(C)C(=O)N1CCCC(C(=O)O)C1	CC(C)C(=O)N1CCCC(C(=O)O)C1	1-isobutyrylpiperidine-3-carboxylic acid	1-isobutyrylpiperidine-3-carboxylic acid;926214-33-7;1-(2-methylpropanoyl)piperidine-3-carboxylic acid;1-Isobutyryl-3-piperidinecarboxylic acid;SCHEMBL12430299;DTXSID00588353;MFCD09050645;AKOS000134548;AKOS016344096;1-isobutyrylpiperidine-3-carboxylicacid;SB41734;LS-09394;BB 0257647;CS-0244708;EN300-28945;Z85893775	199.120843	0.9656000000000002	missing	enammol	pluskal_enammol_5003_I8_id
HVCBPPBNKIVVIY-UHFFFAOYSA-N	HVCBPPBNKIVVIY	Cc1c(C(=O)O)cc(S(=O)(=O)N2CCCC2)cc1	Cc1c(C(=O)O)cc(S(=O)(=O)N2CCCC2)cc1	2-Methyl-5-(pyrrolidine-1-sulfonyl)-benzoic acid	2-Methyl-5-(pyrrolidine-1-sulfonyl)-benzoic acid;353467-90-0;2-methyl-5-(pyrrolidine-1-sulfonyl)benzoic acid;2-methyl-5-(pyrrolidin-1-ylsulfonyl)benzoic acid;2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid;MLS000571604;Oprea1_606410;CHEMBL1718415;HMS1700H09;MFCD01417128;AKOS000303231;LS-10578;SMR000150968;CS-0308034;EN300-10560;2-methyl-5-(pyrrolidin-1-ylsulfonyl)benzoicacid;Z53035585	269.072179	1.2602900000000004	missing	enammol	pluskal_enammol_5003_I8_id
BJGZHUDNXRHBKD-UHFFFAOYSA-N	BJGZHUDNXRHBKD	CCc1ncc(C(=O)O)s1	CCc1ncc(C(=O)O)s1	30709-68-3	30709-68-3;5-Thiazolecarboxylic acid, 2-ethyl-;2-ethyl-1,3-thiazole-5-carboxylic acid;2-ETHYLTHIAZOLE-5-CARBOXYLIC ACID;2-Ethyl-5-thiazolecarboxylic acid;RU 22156;2-ethyl-thiazole-5-carboxylic acid;SCHEMBL1912545;2-ethyl-5-Thiazolecarboxylicacid;DTXSID20184735;BJGZHUDNXRHBKD-UHFFFAOYSA-N;AKOS009333200;2-ETHYLTHIAZOLE-5-CARBOXYLICACID;CS-0251736;FT-0702014;EN300-55918;Z385373332	157.019749	1.29428	missing	enammol	pluskal_enammol_5003_I8_id
NPUFEUGQBSXNBR-UHFFFAOYSA-N	NPUFEUGQBSXNBR	CCC1CCC(O)(C(=O)O)C1	CCC1CCC(O)(C(=O)O)C1	3-ethyl-1-hydroxycyclopentane-1-carboxylic acid	3-ethyl-1-hydroxycyclopentane-1-carboxylic acid;1094307-11-5;AKOS009309809;CS-0251077;EN300-53491;3-ethyl-1-hydroxycyclopentane-1-carboxylicacid;AB01004614-01;Z381410914	158.094294	1.0122	missing	enammol	pluskal_enammol_5003_I9_id
RZLZSAUBPWBVHK-UHFFFAOYSA-N	RZLZSAUBPWBVHK	O=C(O)C1CCN(C(=O)c2c(F)cc(F)cc2)CC1	O=C(O)C1CCN(C(=O)c2c(F)cc(F)cc2)CC1	1-(2,4-difluorobenzoyl)piperidine-4-carboxylic acid	1-(2,4-difluorobenzoyl)piperidine-4-carboxylic acid;700815-59-4;Maybridge3_002418;Oprea1_606102;HMS1437N20;CCG-46735;AKOS000118154;IDI1_013805;CS-0237588;EN300-18558;1-(2,4-difluorobenzoyl)piperidine-4-carboxylicacid;SR-01000636412-1;Z85886061	269.08635	1.84689	missing	enammol	pluskal_enammol_5003_I9_id
OXYSHPNWRGUQPS-UHFFFAOYSA-N	OXYSHPNWRGUQPS	COc1c(OC)c(C(=O)O)c(F)cc1	COc1c(OC)c(C(=O)O)c(F)cc1	6-Fluoro-2,3-dimethoxybenzoic acid	6-Fluoro-2,3-dimethoxybenzoic acid;265670-72-2;5,6-Dimethoxy-2-fluorobenzoic acid;benzoic acid, 6-fluoro-2,3-dimethoxy-;6-Fluoro-2,3-dimethoxybenzoicacid;SCHEMBL4501917;DTXSID00345948;OXYSHPNWRGUQPS-UHFFFAOYSA-N;AMY20688;MFCD13193706;RB3320;AKOS016004729;6-Fluoro-2,3-dimethoxybenzoic acid #;DS-2485;Benzoic acid, 2-fluoro-5,6-dimethoxy-;CS-0061896;FT-0696404;EN300-173196;A854578;J-518709;Z1269134364;InChI=1/C9H9FO4/c1-13-6-4-3-5(10)7(9(11)12)8(6)14-2/h3-4H,1-2H3,(H,11,12	200.048487	0.5615699999999999	missing	enammol	pluskal_enammol_5003_I9_id
HGYDTYONFLKGIQ-UHFFFAOYSA-N	HGYDTYONFLKGIQ	CC(C)(C)C(=O)Nc1cccc(C(=O)O)c1	CC(C)(C)C(=O)Nc1cccc(C(=O)O)c1	3-(2,2-dimethylpropionylamino)benzoic acid	3-(2,2-dimethylpropionylamino)benzoic acid;56619-96-6;3-(2,2-dimethylpropanoylamino)benzoic acid;3-Pivalamidobenzoic acid;3-(2,2-dimethylpropanamido)benzoic acid;MFCD00095905;3-[(2,2-Dimethylpropanoyl)amino]benzoic acid;Benzoic acid, 3-[(2,2-dimethyl-1-oxopropyl)amino]-;3-Pivalamidobenzoicacid;3-(2,2-Dimethyl-propionylamino)-benzoic acid;Oprea1_067652;Oprea1_439554;SCHEMBL7824768;DTXSID20338110;HGYDTYONFLKGIQ-UHFFFAOYSA-N;HMS1677D10;AKOS000104499;FS-1415;SB80448;AM804053;CS-0037882;EN300-27716;3-[(2,2-Dimethylpropanoyl)amino]benzoic acid #;Z85877465	221.105193	1.93408	missing	enammol	pluskal_enammol_5003_I9_id
POLWRCXHRFTJTO-UHFFFAOYSA-N	POLWRCXHRFTJTO	Cc1cn(CC(=O)O)c2ccccc12	Cc1cn(CC(=O)O)c2ccccc12	2-(3-methyl-1H-indol-1-yl)acetic acid	2-(3-methyl-1H-indol-1-yl)acetic acid;57710-28-8;3-Methyl-1H-indole-1-acetic acid;2-(3-methylindol-1-yl)acetic acid;(3-methyl-1H-indol-1-yl)acetic acid;Skatolessigsaure;3-methyl-indole-1-acetic acid;SCHEMBL3307798;POLWRCXHRFTJTO-UHFFFAOYSA-N;AKOS009458068;2-(3-methyl-1H-indol-1-yl)aceticacid;CS-0252599;EN300-60906;F80295;Z415654038	189.078979	1.55119	missing	enammol	pluskal_enammol_5003_I9_id
LJNTYZHNCGYZPX-UHFFFAOYSA-N	LJNTYZHNCGYZPX	Cc1cc(N2N=C(C(=O)O)CCC2=O)c(C)cc1	Cc1cc(N2N=C(C(=O)O)CCC2=O)c(C)cc1	1-(2,5-dimethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid	1-(2,5-dimethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;733030-85-8;1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic Acid;MLS000779037;CHEMBL1900071;DTXSID301142717;HMS2756D12;STK573251;AKOS000118685;SMR000415716;CS-0220906;EN300-07842;J-502916;Z56960243;1-(2,5-Dimethyl-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid;1-(2,5-Dimethylphenyl)-1,4,5,6-tetrahydro-6-oxo-3-pyridazinecarboxylic acid;1-(2,5-dimethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylicacid	246.100442	1.38081	missing	enammol	pluskal_enammol_5003_I9_id
VANLYNHVFHDWCT-UHFFFAOYSA-N	VANLYNHVFHDWCT	CCc1c(C(=O)O)cnn1-c1ccc(F)cc1	CCc1c(C(=O)O)cnn1-c1ccc(F)cc1	5-ethyl-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid	5-ethyl-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid;1152880-93-7;5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylic acid;CWB88093;AKOS009185737;EN300-31854;Z335447548;5-ethyl-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylicacid;5-Ethyl-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR	234.080456	1.97257	missing	enammol	pluskal_enammol_5003_I9_id
SWIUEMANOAFYHY-UHFFFAOYSA-N	SWIUEMANOAFYHY	CC(NC(=O)Nc1ccccc1)C(=O)O	CC(NC(=O)Nc1ccccc1)C(=O)O	N-(ANILINOCARBONYL)ALANINE	N-(ANILINOCARBONYL)ALANINE;33653-68-8;2-(phenylcarbamoylamino)propanoic Acid;2-[(PHENYLCARBAMOYL)AMINO]PROPANOIC ACID;N-(phenylcarbamoyl)alanine;SCHEMBL6374964;SWIUEMANOAFYHY-UHFFFAOYSA-N;HMS1790C05;2-[(Benzamide)amino]propanoic acid;MFCD00483853;STK149375;AKOS000264035;AKOS016606085;LS-07233;CS-0307847;EN300-08818;N-(N'-phenylcarbamoyl)-2-aminopropanoic acid;N-(Phenylcarbamoyl)alanine (PhNHCO-DL-Ala-OH);SR-01000052929;SR-01000052929-1;Z55928883	208.084792	0.9005900000000002	missing	enammol	pluskal_enammol_5003_I9_id
CRPAMTZHVXHTKH-UHFFFAOYSA-N	CRPAMTZHVXHTKH	O=C(O)c1cc2ccccc2c(=O)o1	O=C(O)c1cc2ccccc2c(=O)o1	1-oxo-1H-isochromene-3-carboxylic acid	1-oxo-1H-isochromene-3-carboxylic acid;2289-03-4;1-oxoisochromene-3-carboxylic acid;Isocoumarin-3-carboxylic acid;NSC403262;SCHEMBL175987;Isocoumarin -3- carboxylic acid;DTXSID90323174;CHEBI:192116;CRPAMTZHVXHTKH-UHFFFAOYSA-N;CAA28903;AC5673;MFCD03819933;AKOS002320444;1-oxo-1H-isochromene-3-carboxylicacid;NSC-403262;SY045104;EN300-174341;A925490;F2121-0017;Z1198163323	190.026609	1.90796	missing	enammol	pluskal_enammol_5003_I10_id
SQLZMYBFTVCTMQ-UHFFFAOYSA-N	SQLZMYBFTVCTMQ	CCOC1(C(=O)O)CCCC1	CCOC1(C(=O)O)CCCC1	1-ethoxycyclopentane-1-carboxylic acid	1-ethoxycyclopentane-1-carboxylic acid;17860-33-2;1-Ethoxycyclopentanecarboxylic Acid;1-ethoxycyclopentane-1-carboxylicacid;AC8665;MFCD14636729;AKOS017417961;SY161994;EN300-170481;F2148-2279;Z803492470	158.094294	1.4203	missing	enammol	pluskal_enammol_5003_I10_id
QMBUSCJEARRTEH-UHFFFAOYSA-N	QMBUSCJEARRTEH	Cc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1	Cc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1	98534-84-0	98534-84-0;1-(4-Methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic Acid;5-(Trifluoromethyl)-1-p-tolyl-1H-pyrazole-4-carboxylic acid;1-(p-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;SCHEMBL2300568;DTXSID40394117;MFCD03934805;AKOS000200539;AS-72608;CS-0204689;EN300-24539;1-(4-METHYLPHENYL)-5-(TRIFLUOROMETHYL)-&;Z199040168;1-p-Tolyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;1-(p-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid;1-p-tolyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-(4-Methylphenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;1-(4-Methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, 97%	270.061612	2.5435800000000004	missing	enammol	pluskal_enammol_5003_I10_id
PBMHNTULTGNALX-UHFFFAOYSA-N	PBMHNTULTGNALX	Cc1nc(-c2cn(C)c(C(=O)O)c2)cs1	Cc1nc(-c2cn(C)c(C(=O)O)c2)cs1	1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid	1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid;877041-31-1;1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylic Acid;HMS1772I02;AKOS000135842;CS-0241741;EN300-23731;Z164706008;1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylicacid	222.046299	1.66578	both	enammol	pluskal_enammol_5003_I10_id
OIBLFOXWCGIRIQ-UHFFFAOYSA-N	OIBLFOXWCGIRIQ	COc1ccc(-c2nc(C(=O)O)cs2)cc1	COc1ccc(-c2nc(C(=O)O)cs2)cc1	57677-80-2	57677-80-2;2-(4-Methoxyphenyl)thiazole-4-carboxylic acid;2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylic Acid;2-(4-Methoxy-phenyl)-thiazole-4-carboxylic acid;CHEMBL4287988;2-(4-Methoxyphenyl)thiazole-4-carboxylicacid;4-Thiazolecarboxylic acid, 2-(4-methoxyphenyl)-;SCHEMBL3957201;DTXSID40377021;OIBLFOXWCGIRIQ-UHFFFAOYSA-N;BDBM50469088;STL362894;AKOS000302894;AB16186;AM20061074;FT-0754464;EN300-14327;1W-0286;J-506052;Z99600010;2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid, AldrichCPR	235.030314	1.61976	missing	enammol	pluskal_enammol_5003_I10_id
MYYFNVVSDXUHCL-UHFFFAOYSA-N	MYYFNVVSDXUHCL	O=C(O)c1cc2c(F)ccc(F)c2nc1	O=C(O)c1cc2c(F)ccc(F)c2nc1	5,8-Difluoroquinoline-3-carboxylic acid	5,8-Difluoroquinoline-3-carboxylic acid;1296951-06-8;MFCD18909552;AKOS033810373;5,8-Difluoroquinoline-3-carboxylicacid;CS-0239891;EN300-220639;Z1509597901	209.028835	1.72807	missing	enammol	pluskal_enammol_5003_I10_id
RCACNAWRFYUKLC-UHFFFAOYSA-N	RCACNAWRFYUKLC	Cc1c(C)nc2cc(C(=O)O)ccc2n1	Cc1c(C)nc2cc(C(=O)O)ccc2n1	2,3-dimethylquinoxaline-6-carboxylic acid	2,3-dimethylquinoxaline-6-carboxylic acid;17635-26-6;2,3-Dimethyl-quinoxaline-6-carboxylic acid;2,3-dimethyl-6-quinoxalinecarboxylic acid;MFCD02575516;6-quinoxalinecarboxylic acid, 2,3-dimethyl-;NSC38549;TimTec1_006931;Oprea1_025836;Oprea1_717034;MLS000554449;SCHEMBL4348032;CHEMBL1602187;DTXSID40284706;RCACNAWRFYUKLC-UHFFFAOYSA-N;HMS1553L01;HMS2575I13;HMS3535L22;NSC-38549;STK506769;AKOS000302294;CCG-200159;SDCCGMLS-0066069.P001;2,3-dimethylquinoxaline-6-carboxylicacid;SMR000172014;BB 0218051;CS-0117022;FT-0609730;EN300-13694;E85939;A881524;AG-664/25098043;SR-01000577598;12X-0813;SR-01000577598-1;W-206236;BRD-K61319679-001-09-6;Z55723242;2,3-dimethyl-quinoxaline-6-carboxylic acid, AldrichCPR;F1716-0521	202.074228	1.35229	positive	enammol	pluskal_enammol_5003_I10_id
BSDJCHNAUGZKFS-UHFFFAOYSA-N	BSDJCHNAUGZKFS	O=C(O)CNC(=O)c1ccc(C(F)(F)F)cc1	O=C(O)CNC(=O)c1ccc(C(F)(F)F)cc1	89035-91-6	89035-91-6;N-[4-(Trifluoromethyl)benzoyl]glycine;2-[[4-(trifluoromethyl)benzoyl]amino]acetic Acid;Glycine, N-[4-(trifluoromethyl)benzoyl]-;2-{[4-(trifluoromethyl)phenyl]formamido}acetic acid;([4-(TRIFLUOROMETHYL)BENZOYL]AMINO)ACETIC ACID;{[4-(trifluoromethyl)benzoyl]amino}acetic acid;4-Trifluoromethylhippuric acid;CHEMBL501107;SCHEMBL5124494;DTXSID60367924;BSDJCHNAUGZKFS-UHFFFAOYSA-N;MFCD00176425;AKOS000202953;(4-Trifluoromethylbenzoylamino)acetic acid;2-(4-(Trifluoromethyl)benzamido)aceticacid;2-(4-(Trifluoromethyl)benzamido)acetic acid;CS-0220992;FT-0675528;EN300-08092;Z56943558;([4-(trifluoromethyl)benzoyl]amino)acetic acid, AldrichCPR;([4-(Trifluoromethyl)benZoyl]amino)acetic acid (BZ(4-CF3)-Gly-OH)	247.045628	1.41038	missing	enammol	pluskal_enammol_5003_I10_id
JDYZFAJAKSPCLZ-UHFFFAOYSA-N	JDYZFAJAKSPCLZ	Cc1ccccc1-n1ncc(C(=O)O)c1C(F)(F)F	Cc1ccccc1-n1ncc(C(=O)O)c1C(F)(F)F	948293-82-1	948293-82-1;1-(o-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-(2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;5-(Trifluoromethyl)-1-o-tolyl-1H-pyrazole-4-carboxylic acid;1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;SCHEMBL2296326;CHEMBL5088476;JDYZFAJAKSPCLZ-UHFFFAOYSA-N;AKOS000163165;BS-50599;CS-0530855;EN300-36055;E76492;A1-32149;Z285165518;1-(o-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid;1-o-tolyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid	270.061612	2.5435800000000004	missing	enammol	pluskal_enammol_5003_I11_id
ZHQQRHUITAFMTC-UHFFFAOYSA-N	ZHQQRHUITAFMTC	O=C(O)c1ccc(Cn2cccn2)cc1	O=C(O)c1ccc(Cn2cccn2)cc1	160388-53-4	160388-53-4;4-(1H-pyrazol-1-ylmethyl)benzoic acid;4-(pyrazol-1-ylmethyl)benzoic acid;4-Pyrazol-1-ylmethyl-benzoic acid;4-((1H-Pyrazol-1-yl)methyl)benzoic acid;4-[(1H-Pyrazol-1-yl)methyl]benzoic acid;Benzoic acid, 4-(1H-pyrazol-1-ylmethyl)-;CHEMBL162897;F2169-1199;SCHEMBL3584847;DTXSID00424444;ZHQQRHUITAFMTC-UHFFFAOYSA-N;HMS1698F09;MFCD07186451;STK352561;AKOS000263949;4-((1H-Pyrazol-1-yl)methyl)benzoicacid;Benzoicacid,4-(1H-pyrazol-1-ylmethyl)-;LS-03713;CS-0110897;FT-0748623;EN300-26256;F82518;4-(1H-Pyrazol-1-ylmethyl)benzoic acid, AldrichCPR;Z221503668	202.074228	1.52018	missing	enammol	pluskal_enammol_5003_I11_id
UCKLRJLHKVCNAU-UHFFFAOYSA-N	UCKLRJLHKVCNAU	CC(Nc1nc2ccccc2s1)C(=O)O	CC(Nc1nc2ccccc2s1)C(=O)O	2-(1,3-benzothiazol-2-ylamino)propanoic acid	2-(1,3-benzothiazol-2-ylamino)propanoic acid;1397002-95-7;2-[(1,3-benzothiazol-2-yl)amino]propanoic acid;2-(Benzo[d]thiazol-2-ylamino)propanoic acid;SCHEMBL383066;HMS1784C05;AKOS009028964;2-(Benzo[d]thiazol-2-ylamino)propanoicacid;CS-0234656;EN300-14524;Z104341174	222.046299	1.37227	missing	enammol	pluskal_enammol_5003_I11_id
GVHWTQYNZUNGIA-UHFFFAOYSA-N	GVHWTQYNZUNGIA	O=C(O)CNC(=O)c1ccccc1Cl	O=C(O)CNC(=O)c1ccccc1Cl	16555-60-5	16555-60-5;2-(2-Chlorobenzamido)acetic acid;2-chlorohippuric acid;(2-Chloro-benzoylamino)-acetic acid;Glycine, N-(2-chlorobenzoyl)-;2-[(2-chlorobenzoyl)amino]acetic acid;2-Chloro Hippuric Acid;CHEMBL8554;2-[(2-chlorophenyl)formamido]acetic acid;Acetic acid,  2-((2-chlorobenzoyl)amino)-;2-((2-Chlorobenzoyl)amino)acetic acid;(2-Chlorobenzoylamino)acetic Acid;Maybridge1_006867;CBMicro_018678;Cambridge id 5355913;Oprea1_677381;Oprea1_726298;N-(2-Chlorobenzoyl)-glycine;SCHEMBL2490818;2-(2-Chlorobenzamido)aceticacid;HMS561A03;DTXSID20167982;GVHWTQYNZUNGIA-UHFFFAOYSA-N;CCG-7204;BDBM50016608;MFCD00457852;N-[(2-chlorophenyl)carbonyl]glycine;STL481885;AKOS000114534;2J-374S;SDCCGMLS-0064839.P001;BIM-0018868.P001;FT-0664710;EN300-00101;AB00082631-01;A882390;SR-01000395495;J-010211;SR-01000395495-1;Z56827160	213.019271	1.0996899999999998	missing	enammol	pluskal_enammol_5003_I11_id
FLYIRERUSAMCDQ-UHFFFAOYSA-N	FLYIRERUSAMCDQ	Cc1ccccc1C(N)C(=O)O	Cc1ccccc1C(N)C(=O)O	2-amino-2-(2-methylphenyl)acetic Acid	2-amino-2-(2-methylphenyl)acetic Acid;129592-98-9;amino(2-methylphenyl)acetic acid;2-Amino-2-o-tolylacetic acid;Amino-o-tolyl-acetic acid;2-amino-2-(o-tolyl)acetic acid;Benzeneacetic acid, alpha-amino-2-methyl-;6-HEPTENOICACID;SCHEMBL3611197;DTXSID80378234;FLYIRERUSAMCDQ-UHFFFAOYSA-N;BBL022169;MFCD02662421;STK129847;AKOS000172957;AKOS016343525;AB11985;AB30505;AB32649;VS-07165;BB 0249653;EN300-223309;N12290;Amino(2-methylphenyl)acetic acid (H-DL-Phg(2-Me)-OH);F2167-0079;Z317024660	165.078979	0.97	missing	enammol	pluskal_enammol_5003_I11_id
UFHSYKGLJVRMNV-UHFFFAOYSA-N	UFHSYKGLJVRMNV	COc1cccc(N2CC(C(=O)O)CC2=O)c1	COc1cccc(N2CC(C(=O)O)CC2=O)c1	63674-47-5	63674-47-5;1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;1-(3-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(3-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;MFCD01630406;Cambridge id 6919933;Oprea1_195935;Oprea1_700666;SCHEMBL5841828;DTXSID10387819;BBL007562;STK264014;AKOS000138787;AKOS016041025;2-(5-Nitrofuran-2-yl)-4-phenylthiazole;VS-01680;BB 0217940;EU-0099928;FT-0677100;EN300-30423;A868069;1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylicacid;Z57699751;1-(3-Methoxyphenyl)-5-oxo-pyrrolidine-3-carboxylic acid;F1799-0552	235.084458	0.2896799999999996	positive	enammol	pluskal_enammol_5003_I11_id
SMGBDFGKVGSCGB-UHFFFAOYSA-N	SMGBDFGKVGSCGB	Cc1nc2ccccc2n1CC(=O)O	Cc1nc2ccccc2n1CC(=O)O	40332-17-0	"40332-17-0;(2-methyl-1H-benzimidazol-1-yl)acetic acid;2-(2-methyl-1H-benzo[d]imidazol-1-yl)acetic acid;2-(2-methylbenzimidazol-1-yl)acetic acid;(2-Methylbenzoimidazol-1-yl)acetic acid;(2-Methyl-benzoimidazol-1-yl)acetic acid;2-Methyl-1H-benzimidazole-1-acetic acid;(2-Methyl-benzoimidazol-1-yl)-acetic acid;1H-Benzimidazole-1-acetic acid, 2-methyl-;Enamine_001840;EC-000.1974;Oprea1_058908;Oprea1_784008;SCHEMBL3587930;DTXSID00352117;SMGBDFGKVGSCGB-UHFFFAOYSA-N;HMS1399D14;AMY11440;BBL028825;MFCD00621731;MFCD14585018;STK019245;AKOS000100692;AS-19407;BB 0219666;CS-0207381;FT-0646193;EN300-00790;N11742;SR-01000482271;2-(2-methyl-1H-1,3-benzimidazol-1-yl)acetic acid;2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetic acid;J-500848;SR-01000482271-1;Z56812811;(2-Methyl-1H-benzimidazol-1-yl)acetic acid, AldrichCPR;potassium 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetate;potassium (2-methyl-1H-benzimidazol-1-yl)acetate;1015533-35-3;""potassium;2-(2-methylbenzimidazol-1-yl)acetate"";MFCD07289057;CS-0223088;EN300-11384;F76879;J-523995;Potassium 2-(2-methyl-1H-benzo[d]imidazol-1-yl)acetate"	190.074228	0.94619	missing	enammol	pluskal_enammol_5003_I11_id
AQDKCBABWSPBMW-UHFFFAOYSA-N	AQDKCBABWSPBMW	Cc1cc(C)c(-c2nc(CC(=O)O)cs2)cc1	Cc1cc(C)c(-c2nc(CC(=O)O)cs2)cc1	2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]acetic Acid	2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]acetic Acid;847744-16-5;[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid;DTXSID201256959;AKOS009016337;CS-0233935;EN300-13724;2-(2,4-Dimethylphenyl)-4-thiazoleacetic acid;Z94601311;2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]aceticAcid;[2-(2,4-Dimethylphenyl)-1,3-thiazol-4-yl]acetic acid, AldrichCPR	247.0667	2.5098900000000004	missing	enammol	pluskal_enammol_5003_I11_id
KYMSITOOUYJCSY-UHFFFAOYSA-N	KYMSITOOUYJCSY	CN(CC(=O)O)c1ncccn1	CN(CC(=O)O)c1ncccn1	2-[methyl(pyrimidin-2-yl)amino]acetic acid	2-[methyl(pyrimidin-2-yl)amino]acetic acid;953904-05-7;N-Methyl-N-(pyrimidin-2-yl)glycine;2-(methyl(pyrimidin-2-yl)amino)acetic acid;N-methyl-N-pyrimidin-2-ylglycine;BBL031420;STL373296;AKOS000139583;VS-10485;CS-0246661;EN300-33619;F8889-7672;Z275027154	167.069477	-0.3832100000000003	missing	enammol	pluskal_enammol_5003_I12_id
QXSSNLARLMWPIB-UHFFFAOYSA-N	QXSSNLARLMWPIB	O=C(O)c1cc2c(OCCO2)c(Cl)c1	O=C(O)c1cc2c(OCCO2)c(Cl)c1	8-chloro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid	8-chloro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;851814-20-5;5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid;SCHEMBL3959311;AKOS005136077;AT33404;CS-0224993;EN300-12223;AB00734709-01;SR-01000064584;SR-01000064584-1;Z85932361;8-chloro-2,3-dihydro-1,4-benzodioxine-6-carboxylicacid;8-CHLORO-2,3-DIHYDROBENZO[B][1,4]DIOXINE-6-CARBOXYLIC ACID;8-chloro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid, AldrichCPR	214.003286	0.8298700000000001	missing	enammol	pluskal_enammol_5003_I12_id
YMSOQSQLQLWDQI-UHFFFAOYSA-N	YMSOQSQLQLWDQI	Cn1cc(C(=O)O)c(-c2ccccc2)n1	Cn1cc(C(=O)O)c(-c2ccccc2)n1	1-METHYL-3-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID	1-METHYL-3-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID;105994-56-7;1-METHYL-3-PHENYLPYRAZOLE-4-CARBOXYLIC ACID;MFCD05664673;1H-Pyrazole-4-carboxylic acid, 1-methyl-3-phenyl-;SCHEMBL11362364;DTXSID30546840;TQP1144;AKOS009307684;AS-30975;SY150568;EN300-125312;F2169-0612;Z381389804;1-METHYL-3-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID,97per cent	202.074228	1.3505699999999998	missing	enammol	pluskal_enammol_5003_I12_id
DGHGSRKOCYEOSW-UHFFFAOYSA-N	DGHGSRKOCYEOSW	CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1	CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1	87015-91-6	87015-91-6;(4-tert-Butyl-benzoylamino)-acetic acid;2-[(4-tert-butylphenyl)formamido]acetic acid;n-(4-tert-butylbenzoyl)glycine;2-[(4-tert-butylbenzoyl)amino]acetic acid;2-(4-(tert-Butyl)benzamido)acetic acid;Enamine_002000;p-tert- Butylhippursaure;Glycine, N-[4-(1,1-dimethylethyl)benzoyl]-;Oprea1_599700;Oprea1_611224;MLS000713859;SCHEMBL4692558;CHEMBL1576603;DTXSID801008150;HMS1399K20;HMS2642O18;MFCD00020448;STL261789;(4-tert-butylbenzoylamino)acetic acid;AKOS000116716;2-(4-(tert-Butyl)benzamido)aceticacid;CCG-245325;N-[(4-tert-butylphenyl)carbonyl]glycine;88449-81-4;SMR000273340;CS-0219418;EN300-03947;J3.589.894H;[(4-tert-Butylbenzoyl)amino]acetic acid, AldrichCPR;Z56820977	235.120843	1.68908	missing	enammol	pluskal_enammol_5003_I12_id
SSPYKVRECSNVLY-UHFFFAOYSA-N	SSPYKVRECSNVLY	Cc1cc(C2(C(=O)O)CCC2)ccc1	Cc1cc(C2(C(=O)O)CCC2)ccc1	1-(3-methylphenyl)cyclobutanecarboxylic acid	1-(3-methylphenyl)cyclobutanecarboxylic acid;202737-32-4;1-(3-methylphenyl)cyclobutane-1-carboxylic acid;1-(M-Tolyl)Cyclobutanecarboxylic acid;SCHEMBL8110741;DTXSID90585518;1-m-tolylcyclobutanecarboxylic acid;1-(M-Tolyl)Cyclobutanecarboxylicacid;MFCD08444977;AKOS009113450;AB90683;AS-38963;CS-0310802;EN300-28291;Z228588958	190.09938	2.3919000000000006	missing	enammol	pluskal_enammol_5003_I12_id
JLJKSGJPQNPRKV-UHFFFAOYSA-N	JLJKSGJPQNPRKV	Cc1ccc(-c2c(CC(=O)O)sc(N)n2)cc1	Cc1ccc(-c2c(CC(=O)O)sc(N)n2)cc1	726165-19-1	726165-19-1;(2-Amino-4-p-tolyl-thiazol-5-yl)-acetic acid;2-(2-amino-4-(p-tolyl)thiazol-5-yl)acetic acid;2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic Acid;[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid;(2-Amino-4-(4-methylphenyl)-1,3-thiazol-5-yl)acetic acid;MFCD03965241;STK739590;AKOS000267424;LS-06060;BB 0218675;CS-0219497;EN300-04185;2-(2-amino-4-(p-tolyl)thiazol-5-yl)aceticacid;2-Amino-4-(4-Methylphenyl)-5-thiazoleacetic acid;J-507803;Z48847693;F3325-0076	248.061949	1.45777	missing	enammol	pluskal_enammol_5003_I12_id
LEBQZCAMYFCNFJ-UHFFFAOYSA-N	LEBQZCAMYFCNFJ	CC(C)NC(=O)Nc1ccccc1C(=O)O	CC(C)NC(=O)Nc1ccccc1C(=O)O	2-{[(propan-2-yl)carbamoyl]amino}benzoic acid	2-{[(propan-2-yl)carbamoyl]amino}benzoic acid;69145-57-9;2-(propan-2-ylcarbamoylamino)benzoic Acid;SCHEMBL11337232;HMS1789K13;AKOS009016298;2-{[(propan-2-yl)carbamoyl]amino}benzoicacid;EN300-18898;Z94601199	222.100442	1.47938	missing	enammol	pluskal_enammol_5003_I12_id
QWUOVGDXFAZAAB-UHFFFAOYSA-N	QWUOVGDXFAZAAB	Cc1c(C(=O)O)cnn1-c1ncc(C(F)(F)F)cc1	Cc1c(C(=O)O)cnn1-c1ncc(C(F)(F)F)cc1	5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid	5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid;926247-69-0;5-METHYL-1-[5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]PYRAZOLE-4-CARBOXYLIC ACID;SCHEMBL15167512;AKOS000127165;CS-0244071;EN300-27168;Z235345359;5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylicacid	271.056861	1.93858	missing	enammol	pluskal_enammol_5003_I12_id
NJOUENQKKOELRF-UHFFFAOYSA-N	NJOUENQKKOELRF	Cc1c(C(=O)O)cnn1-c1ccccc1Cl	Cc1c(C(=O)O)cnn1-c1ccccc1Cl	1-(2-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid	1-(2-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid;187998-52-3;1-(2-chlorophenyl)-5-methylpyrazole-4-carboxylic acid;SCHEMBL6052554;NJOUENQKKOELRF-UHFFFAOYSA-N;AKOS009476565;CS-0260487;EN300-75331;Z415742500;1-(2-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylicacid	236.035255	2.2328900000000003	missing	enammol	pluskal_enammol_5003_I13_id
PHIUXGVYFVAGTC-UHFFFAOYSA-N	PHIUXGVYFVAGTC	O=C(O)Cn1c(=O)oc2ccccc21	O=C(O)Cn1c(=O)oc2ccccc21	13610-49-6	13610-49-6;(2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid;2-(2-Oxobenzo[d]oxazol-3(2H)-yl)acetic acid;(2-Oxo-benzooxazol-3-yl)-acetic acid;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid;2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid;ChemDiv3_004896;Oprea1_282836;Oprea1_494308;(3-benzoxazolonyl)acetic acid;SCHEMBL2947194;DTXSID40353168;PHIUXGVYFVAGTC-UHFFFAOYSA-N;HMS1486O12;(2-oxobenzooxazol-3-yl)acetic acid;BBL007855;MFCD01547452;STK130407;AKOS000103638;CCG-114663;IDI1_022806;VS-01736;EU-0048296;FT-0694565;2-(2-Oxobenzo[d]oxazol-3(2H)-yl)aceticacid;EN300-09332;A911824;BRD-K88358224-001-01-0;Z56974908;F1434-0001;(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetic acid, AldrichCPR	193.037508	1.15057	missing	enammol	pluskal_enammol_5003_I13_id
YFRLWLAEMJSVAD-UHFFFAOYSA-N	YFRLWLAEMJSVAD	Cc1cc(C(=O)O)c2cnn(Cc3cccs3)c2n1	Cc1cc(C(=O)O)c2cnn(Cc3cccs3)c2n1	940271-62-5	940271-62-5;6-methyl-1-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid;6-methyl-1-[(thiophen-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;6-methyl-1-(thien-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid;AKOS023166424;CS-0244453;EN300-27813;AB00775273-01;Z235346989;6-methyl-1-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylicacid	273.057198	1.95517	missing	enammol	pluskal_enammol_5003_I13_id
GHGUBEHGXLMGTM-UHFFFAOYSA-N	GHGUBEHGXLMGTM	O=C(O)Cc1coc(-c2ccccc2)n1	O=C(O)Cc1coc(-c2ccccc2)n1	22086-89-1	22086-89-1;(2-phenyl-1,3-oxazol-4-yl)acetic acid;2-(2-phenyl-1,3-oxazol-4-yl)acetic Acid;(2-Phenyl-oxazol-4-yl)-acetic acid;2-(2-phenyloxazol-4-yl)acetic acid;CHEMBL496918;SCHEMBL4415483;DTXSID40427954;HMS1773I10;2-(2-phenyloxazol-4-yl)aceticacid;AKOS000302091;4-N-PROPOXYBENZYLIDENE-4-CYANOANILINE;CS-0241661;EN300-23594;Z156943128	203.058243	1.53397	missing	enammol	pluskal_enammol_5003_I13_id
ZPXPNKCBUXSJFK-UHFFFAOYSA-N	ZPXPNKCBUXSJFK	Cc1nc(-c2ccccc2)ncc1C(=O)O	Cc1nc(-c2ccccc2)ncc1C(=O)O	4-methyl-2-phenylpyrimidine-5-carboxylic acid	4-methyl-2-phenylpyrimidine-5-carboxylic acid;103249-79-2;4-Methyl-2-phenyl-5-pyrimidinecarboxylic acid;NSC45808;SCHEMBL403150;DTXSID60286444;ZPXPNKCBUXSJFK-UHFFFAOYSA-N;BBL029749;MFCD02682018;NSC-45808;STK500935;AKOS002392056;SB60242;SDCCGMLS-0066024.P001;NCGC00337490-01;VS-09405;4-methyl-2-phenylpyrimidine-5-carboxylicacid;BB 0237687;CS-0308182;FT-0619023;5-Pyrimidinecarboxylicacid,4-methyl-2-phenyl-;4-Methyl-2-phenyl-pyrimidine-5-carboxylic acid;EN300-110535;4-Methyl-2-phenyl-pyrimidine-5-carboxylic  acid;AB01328770-02;4-METHYL-2-PHENYL-5-PYRIMIDINECARBOXYLICACID;W-204494;Z851011360;4-methyl-2-phenyl-5-pyrimidinecarboxylic acid, AldrichCPR	214.074228	1.66078	missing	enammol	pluskal_enammol_5003_I13_id
LERQNMXBXXERSK-UHFFFAOYSA-N	LERQNMXBXXERSK	O=C(O)C1(c2cc3c(cc2)OCCO3)CCCC1	O=C(O)C1(c2cc3c(cc2)OCCO3)CCCC1	1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid	1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid;308244-31-7;CBMicro_014821;1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarboxylic acid;Cambridge id 5237521;Oprea1_451709;Oprea1_795558;HMS1620G05;SMSF0005199;MFCD00439344;STL512185;AKOS001204950;CB14428;CCG-122802;BIM-0014889.P001;CS-0241766;EN300-23770;SR-01000454579;SR-01000454579-1;Z164707396;1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylicacid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-cyclopentane-1-carboxylic Acid	248.104859	1.37467	missing	enammol	pluskal_enammol_5003_I13_id
GUZLQEOSDXLCKX-UHFFFAOYSA-N	GUZLQEOSDXLCKX	O=C(O)CCc1ccccc1F	O=C(O)CCc1ccccc1F	3-(2-Fluorophenyl)propionic acid	"3-(2-Fluorophenyl)propionic acid;1643-26-1;3-(2-fluorophenyl)propanoic acid;Benzenepropanoic acid, 2-fluoro-;MFCD01310820;3-(2-Fluoro-phenyl)-propionic acid;SCHEMBL246473;F9995-0946;DTXSID00366370;GUZLQEOSDXLCKX-UHFFFAOYSA-N;BCP22481;3- (2-fluorophenyl) propionic acid;AB3822;BBL025641;STL356772;AKOS000113703;AB08452;AM84190;CS-W007890;MS-3534;3-(2-Fluorophenyl)propionic acid, 97%;AC-14114;SY016160;BB 0217991;FT-0626991;FT-0633730;EN300-11994;A810555;J-640234;J-800235;Z57991059;""3-(2-fluorophenyl)propanoic acid;3-(2-Fluorophenyl)propionic acid"";Ambrisentan/BSF208075,(+)-(2S)-2-[(4,6-DIMETHYLPYRIMIDIN-2-YL)OXY]-3-METHOXY-3,3-DIPHENYLPROPANOICACID"	168.058658	1.78819	missing	enammol	pluskal_enammol_5003_I13_id
OEXGDURKRPWFBF-UHFFFAOYSA-N	OEXGDURKRPWFBF	O=C(O)c1cn(-c2cc(Cl)ccc2)nn1	O=C(O)c1cn(-c2cc(Cl)ccc2)nn1	1-(3-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(3-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid;944901-58-0;1-(3-CHLORO-PHENYL)-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID;1-(3-chlorophenyl)triazole-4-carboxylic acid;SCHEMBL616473;OEXGDURKRPWFBF-UHFFFAOYSA-N;MFCD10696379;STL081041;AKOS005712195;AB57194;LS-11670;CS-0188483;FT-0758577;E76002;EN300-153396;F8889-6395;Z336085794	223.014854	1.3741799999999995	missing	enammol	pluskal_enammol_5003_I13_id
NNVNEGUYUNQMTQ-UHFFFAOYSA-N	NNVNEGUYUNQMTQ	CC(C)NC(=O)N1CCC(C(=O)O)CC1	CC(C)NC(=O)N1CCC(C(=O)O)CC1	1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid	1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid;1018504-63-6;1-(propan-2-ylcarbamoyl)piperidine-4-carboxylic acid;1-[(isopropylamino)carbonyl]piperidine-4-carboxylic acid;SCHEMBL14355657;AKOS009222801;CS-0247658;EN300-37137;1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylicacid;Z335787772	214.131742	0.9009999999999998	missing	enammol	pluskal_enammol_5003_I14_id
DJXUEFGFCMIONN-UHFFFAOYSA-N	DJXUEFGFCMIONN	O=C(O)c1ccc(Cn2cncn2)cc1	O=C(O)c1ccc(Cn2cncn2)cc1	160388-54-5	160388-54-5;4-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid;4-((1H-1,2,4-Triazol-1-yl)methyl)benzoic acid;4-(1,2,4-triazol-1-ylmethyl)benzoic acid;4-[1,2,4]Triazol-1-ylmethyl-benzoic acid;Benzoic acid, 4-(1H-1,2,4-triazol-1-ylmethyl)-;4-[(1h-1,2,4-triazol-1-yl)methyl]benzoic acid;4-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid hydrochloride;YSWG249;SCHEMBL599174;DTXSID80390254;BBL030727;MFCD07187900;STL315407;AKOS000263951;TS-00351;CS-0110905;FT-0710063;EN300-26158;Phosphoricacidtris(2-chloro-1-methylethyl)ester;W17753;4-((1H-1,2,4-Triazol-1-yl)methyl)benzoicacid;A883215;BRD-K27502599-001-01-4;Z220630968;4-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid, AldrichCPR	203.069477	0.91518	missing	enammol	pluskal_enammol_5003_I14_id
UKCJZGIJDOLOQJ-UHFFFAOYSA-N	UKCJZGIJDOLOQJ	O=C(O)C1CCCN(C(=O)Nc2ccccc2)C1	O=C(O)C1CCCN(C(=O)Nc2ccccc2)C1	1-(phenylcarbamoyl)piperidine-3-carboxylic acid	1-(phenylcarbamoyl)piperidine-3-carboxylic acid;827612-81-7;1-(anilinocarbonyl)piperidine-3-carboxylic acid;3-Piperidinecarboxylic acid, 1-[(phenylamino)carbonyl]-;SCHEMBL7298745;DTXSID30585355;BBL010822;MFCD08261042;STK625846;AKOS000264037;AKOS016050064;VS-02697;CS-0455922;1-(phenylcarbamoyl)piperidine-3-carboxylicacid;EN300-23235;J-503485;Z147652040	248.116092	1.6344900000000002	missing	enammol	pluskal_enammol_5003_I14_id
LCRHVZDPBWDWSX-UHFFFAOYSA-N	LCRHVZDPBWDWSX	O=C(O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	O=C(O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid	5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;2357-26-8;1-[3-(Trifluoromethyl)phenyl]-2-pyrrolidone-4-carboxylic acid;MFCD00665765;5-Oxo-1-(3-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid;SCHEMBL1008592;HMS1780K16;BBL008664;STK017060;AKOS000109699;AKOS016036772;PS-6520;BB 0239304;CS-0206744;EN300-11487;AB00117567-01;SR-01000485852;SR-01000485852-1;Z57047002;5-Oxo-1-(3-trifluoromethyl-phenyl)-pyrrolidine -3-carboxylic acid;5-Oxo-1-(3-trifluoromethyl-phenyl)-pyrrolidine-3-carboxylic acid;5-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxylic acid	273.061278	1.70758	missing	enammol	pluskal_enammol_5003_I14_id
CUDHNDFUGXHTRN-UHFFFAOYSA-N	CUDHNDFUGXHTRN	O=C(O)c1cn(Cc2ccccc2Cl)nc1	O=C(O)c1cn(Cc2ccccc2Cl)nc1	1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylic acid	1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylic acid;877977-33-8;1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylic Acid;MFCD06805383;1-[(2-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid;SCHEMBL15155096;BBL040308;STK350150;AKOS000309083;PS-18815;SY084397;CS-0241902;EN300-24062;F89404;1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylicacid;Z168876626	236.035255	2.1735799999999994	missing	enammol	pluskal_enammol_5003_I14_id
XJKVVRVSPXRKSC-UHFFFAOYSA-N	XJKVVRVSPXRKSC	O=C(O)Cn1nc2ccccn2c1=O	O=C(O)Cn1nc2ccccn2c1=O	2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetic acid	2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetic acid;941055-65-8;2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetic acid;AKOS000200981;CS-0244285;EN300-27476;Z239871652;2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}aceticacid	193.048741	0.2662799999999998	missing	enammol	pluskal_enammol_5003_I14_id
WGUJIFSGTIEUPS-UHFFFAOYSA-N	WGUJIFSGTIEUPS	CC(C)c1cc(C(=O)O)nn1C	CC(C)c1cc(C(=O)O)nn1C	1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid	1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid;1052668-36-6;5-Isopropyl-1-methylpyrazole-3-carboxylic acid;1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid;SCHEMBL12740599;4-BENZYLOXYPHENOXYACETICACID;CSB66836;MFCD09901187;AKOS011551667;NS-01362;EN300-97062;F75009;1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylicacid;F2169-0652;Z970076864	168.089878	1.13228	missing	enammol	pluskal_enammol_5003_I14_id
KFXPXGBVJANHQI-UHFFFAOYSA-N	KFXPXGBVJANHQI	O=C(O)c1cn(-c2ccccc2Cl)nn1	O=C(O)c1cn(-c2ccccc2Cl)nn1	1-(2-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(2-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid;1038261-38-9;1-(2-chlorophenyl)triazole-4-carboxylic acid;MFCD11168140;AKOS008110463;LS-11671;CS-0252374;EN300-59974;1-(2-chlorophenyl)-1H-1,2,3-triazole-4-carboxylicacid;Z336085762	223.014854	1.3741799999999995	missing	enammol	pluskal_enammol_5003_I14_id
PMSMVKOSDJTWFT-UHFFFAOYSA-N	PMSMVKOSDJTWFT	Cc1cc(C(=O)O)c(C)n1-c1cnccc1	Cc1cc(C(=O)O)c(C)n1-c1cnccc1	2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carboxylic acid	2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carboxylic acid;953717-57-2;2,5-dimethyl-1-pyridin-3-yl-1H-pyrrole-3-carboxylic acid;2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylic acid;AKOS000138564;CS-0246119;EN300-31763;Z239549294;2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carboxylicacid	216.089878	1.8332	positive	enammol	pluskal_enammol_5003_I15_id
UCYWUSDJNCOTDP-UHFFFAOYSA-N	UCYWUSDJNCOTDP	O=C(O)Cc1csc(-c2cc(F)ccc2)n1	O=C(O)Cc1csc(-c2cc(F)ccc2)n1	794554-74-8	794554-74-8;2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetic acid;[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetic acid;MLS000716810;CHEMBL1417995;HMS2639K10;HMS3363F16;MFCD06366742;AKOS000533208;SMR000278327;CS-0223224;EN300-11439;2-(2-(3-Fluorophenyl)thiazol-4-yl)aceticacid;2-(2-(3-Fluorophenyl)thiazol-4-yl)acetic acid;Z57046957	237.025978	2.14157	missing	enammol	pluskal_enammol_5003_I15_id
CZERPPGRNIIZJK-UHFFFAOYSA-N	CZERPPGRNIIZJK	CCC(=O)Nc1ccccc1C(=O)O	CCC(=O)Nc1ccccc1C(=O)O	19165-26-5	19165-26-5;2-Propionamidobenzoic acid;2-(PROPIONYLAMINO)BENZOIC ACID;Benzoic acid, 2-[(1-oxopropyl)amino]-;2-(propanoylamino)benzoic acid;2-propanamidobenzoic acid;ChemDiv2_002917;2-Propionamidobenzoicacid;N-propionylanthranilic acid;N-propionyl anthranilic acid;2-propionylamino-benzoic acid;2-(Propionylamino)benzoicacid;2-(propanylamino)benzoic acid;SCHEMBL111479;DTXSID80390815;CZERPPGRNIIZJK-UHFFFAOYSA-N;HMS1377E13;MFCD00247023;AKOS000132641;benzoic acid, 2-[(1-oxopropyl)amino];BS-35835;EN300-219199;Z85878916	193.073893	1.29798	missing	enammol	pluskal_enammol_5003_I15_id
DFFWCLBVGZYGBQ-UHFFFAOYSA-N	DFFWCLBVGZYGBQ	O=C(O)c1c(S(=O)(=O)N2CCCCC2)ccs1	O=C(O)c1c(S(=O)(=O)N2CCCCC2)ccs1	3-(piperidin-1-ylsulfonyl)thiophene-2-carboxylic acid	3-(piperidin-1-ylsulfonyl)thiophene-2-carboxylic acid;923697-76-1;3-(piperidine-1-sulfonyl)thiophene-2-carboxylic acid;3-piperidin-1-ylsulfonylthiophene-2-carboxylic acid;MLS002158877;CHEMBL2144988;DTXSID80585385;AKOS004122085;SMR001241342;BB 0248313;CS-0242112;EN300-24487;Z198240988	275.0286	1.4581799999999998	missing	enammol	pluskal_enammol_5003_I15_id
SPNFIZUVZRKIQZ-UHFFFAOYSA-N	SPNFIZUVZRKIQZ	O=C(O)C1CC(=O)N(c2ccccc2F)C1	O=C(O)C1CC(=O)N(c2ccccc2F)C1	1998-86-3	1998-86-3;1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;1-(2-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;MFCD01330894;1-(2-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid;3-Pyrrolidinecarboxylic acid, 1-(2-fluorophenyl)-5-oxo-;Oprea1_049550;Oprea1_810566;DTXSID90387852;BBL008359;STK078941;AKOS000118612;AKOS016041649;BS-4313;BB 0217887;CS-0118940;FT-0677112;EN300-11488;A879905;SR-01000500602;SR-01000500602-1;1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylicacid;Z57047001;1-(2-fluorophenyl)-5-oxo-pyrrolidine-3-carboxylic acid;F1799-0549;1-(2-FLUORO-PHENYL)-5-OXO-PYRROLIDINE-3-CARBOXYLICACID;1-(2-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR	223.064471	0.88259	missing	enammol	pluskal_enammol_5003_I15_id
DAYJQFRBEKQYDR-UHFFFAOYSA-N	DAYJQFRBEKQYDR	Cc1ccccc1-n1cc(C(=O)O)nn1	Cc1ccccc1-n1cc(C(=O)O)nn1	1-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid	1-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid;1099631-80-7;1-(2-methylphenyl)triazole-4-carboxylic acid;1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid;SCHEMBL71210;DAYJQFRBEKQYDR-UHFFFAOYSA-N;MFCD11650557;AKOS009383524;LS-11664;EN300-254829;1-o-tolyl-1H-[1,2,3]triazole-4-carboxylic acid;1-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxylicacid;F2157-0701;Z401437758;UJK	203.069477	0.97449	missing	enammol	pluskal_enammol_5003_I15_id
AJVZAQNEJHXULB-UHFFFAOYSA-N	AJVZAQNEJHXULB	O=C(O)C1CC(=O)N(C2CC2)C1	O=C(O)C1CC(=O)N(C2CC2)C1	1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid	1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid;876716-43-7;1-Cyclopropyl-5-oxo-pyrrolidine-3-carboxylic acid;MFCD06660782;1-Cyclopropyl-5-oxo-3-pyrrolidinecarboxylic acid;SCHEMBL3655855;1-CYCLOPROPYL-5-OXOPYRROLIDINE-3-CARBOXYLICACID;DTXSID40405792;AJVZAQNEJHXULB-UHFFFAOYSA-N;HMS1698A22;BBL030594;STL299802;AKOS000122798;AKOS016340858;NCGC00341886-01;VS-09912;BB 0217935;CS-0456661;FT-0677718;EN300-12440;AB01137764-03;A862478;F8881-7761;Z119989882	169.073893	0.0819	missing	enammol	pluskal_enammol_5003_I15_id
FQYHUUNCGUFBAM-UHFFFAOYSA-N	FQYHUUNCGUFBAM	O=C(O)C1CCN(C(=O)Nc2ccccc2)CC1	O=C(O)C1CCN(C(=O)Nc2ccccc2)CC1	1-(phenylcarbamoyl)piperidine-4-carboxylic Acid	1-(phenylcarbamoyl)piperidine-4-carboxylic Acid;147636-35-9;1-(anilinocarbonyl)piperidine-4-carboxylic acid;SCHEMBL7313251;AKOS000117691;EN300-08640;1-(phenylcarbamoyl)piperidine-4-carboxylicAcid;SR-01000050422;SR-01000050422-1;Z56968575;1-(anilinocarbonyl)piperidine-4-carboxylic acid, AldrichCPR	248.116092	1.6344899999999998	missing	enammol	pluskal_enammol_5003_I15_id
IMUIAYCGLVNRQG-UHFFFAOYSA-N	IMUIAYCGLVNRQG	CC(=O)NCc1cc(C(=O)O)ccc1	CC(=O)NCc1cc(C(=O)O)ccc1	3-(acetamidomethyl)benzoic acid	3-(acetamidomethyl)benzoic acid;777-69-5;Benzoic acid, 3-[(acetylamino)methyl]-;3-(acetamidomethyl)benzoicacid;3-acetylaminomethylbenzoic acid;CHEMBL132227;SCHEMBL3530258;3-acetylaminomethyl-benzoic acid;IMUIAYCGLVNRQG-UHFFFAOYSA-N;3-[(acetylamino)methyl]benzoic acid;AKOS010116639;CS-0265007;EN300-95899;Z600504462	193.073893	0.9114799999999998	missing	enammol	pluskal_enammol_5003_I16_id
HAKVQQRIKXMAJZ-UHFFFAOYSA-N	HAKVQQRIKXMAJZ	O=C(O)C1CCCN1C(=O)C1CCCCC1	O=C(O)C1CCCN1C(=O)C1CCCCC1	1-cyclohexanecarbonylpyrrolidine-2-carboxylic acid	1-cyclohexanecarbonylpyrrolidine-2-carboxylic acid;1-(cyclohexylcarbonyl)proline;1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylic Acid;DL-(Cyclohexanecarbonyl)proline;SCHEMBL5743122;MFCD06259456;STL140537;AKOS000131474;AKOS016319825;LS-10601;EN300-41759	225.136493	1.6422999999999996	missing	enammol	pluskal_enammol_5003_I16_id
XZZINGVQMPIXPU-UHFFFAOYSA-N	XZZINGVQMPIXPU	Cc1c(C)c2c(NCC(=O)O)ncnc2s1	Cc1c(C)c2c(NCC(=O)O)ncnc2s1	384353-04-2	384353-04-2;(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-acetic acid;[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid;n-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)glycine;2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;BAS 05150842;2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)amino)acetic acid;TimTec1_007872;Oprea1_333843;CHEMBL3792806;SCHEMBL13165134;2-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-ylamino)acetic acid;HMS1556F18;MFCD03285338;STK539532;AKOS000300540;IDI1_033526;NS-03236;BB 0259731;CS-0232611;EN300-12779;Z62482982;(5,6-Dimethylthieno[2,3-d]pyrimidin-4-ylamino)acetic acid;2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)amino)aceticacid	237.057198	0.8861899999999999	missing	enammol	pluskal_enammol_5003_I16_id
KRIIMUBXSVTNPP-UHFFFAOYSA-N	KRIIMUBXSVTNPP	O=C(O)Cc1csc2nc(-c3ccc(F)cc3)cn12	O=C(O)Cc1csc2nc(-c3ccc(F)cc3)cn12	878259-69-9	878259-69-9;[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetic acid;2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetic acid;2-(6-(4-Fluorophenyl)imidazo[2,1-b]thiazol-3-yl)acetic acid;[6-(4-FLUORO-PHENYL)-IMIDAZO[2,1-B]THIAZOL-3-YL]-ACETIC ACID;DTXSID40428683;AKOS009090026;CS-0241916;EN300-24121;Z169509154;2-(6-(4-Fluorophenyl)imidazo[2,1-b]thiazol-3-yl)aceticacid	276.036877	2.18006	missing	enammol	pluskal_enammol_5003_I16_id
HETLZOWCLHWFER-UHFFFAOYSA-N	HETLZOWCLHWFER	CCC1(C(=O)O)CCC(O)CC1	CCC1(C(=O)O)CCC(O)CC1	1-ethyl-4-hydroxycyclohexane-1-carboxylic acid	1-ethyl-4-hydroxycyclohexane-1-carboxylic acid;1509096-29-0;2411285-55-5;SCHEMBL605108;AKOS023429395;1-ethyl-4-hydroxycyclohexane-1-carboxylicacid;EN300-207595;EN300-7542673;(1s,4r)-1-ethyl-4-hydroxycyclohexane-1-carboxylic acid;Z1813242717	172.109944	1.4023	missing	enammol	pluskal_enammol_5003_I16_id
RRHCZOBPABYIJZ-UHFFFAOYSA-N	RRHCZOBPABYIJZ	Cc1c(C(=O)O)nnn1-c1ccccc1	Cc1c(C(=O)O)nnn1-c1ccccc1	20725-32-0	20725-32-0;5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid;5-Methyl-1-phenyl-1H-[1,2,3]triazole-4-carboxylic acid;5-methyl-1-phenyltriazole-4-carboxylic acid;5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid;NSC133540;MLS000072666;SCHEMBL4771303;CHEMBL1370586;DTXSID20276169;RRHCZOBPABYIJZ-UHFFFAOYSA-N;1H-1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-phenyl-;HMS1681I04;HMS2280F07;HMS3435G06;MFCD00100217;STL139302;AKOS000301673;CCG-126867;NSC-133540;SMR000012942;TS-00352;BB 0242692;EN300-51795;AB00402395-04;AG-205/25006766;SR-01000369459;SR-01000369459-1;5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylicacid;F0346-0183;Z381397916;5-Methyl-1-phenyl-1H-[1,2,3]triazole-4-carbo xylic acid;0JI	203.069477	0.97449	missing	enammol	pluskal_enammol_5003_I16_id
PRGHTWSNAGRIHL-UHFFFAOYSA-N	PRGHTWSNAGRIHL	O=C(O)c1cc2c(cc1)n(C1CC1)c(=O)[nH]2	O=C(O)c1cc2c(cc1)n(C1CC1)c(=O)[nH]2	1-cyclopropyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid	1-cyclopropyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid;1019367-66-8;1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylic acid;AKOS000210429;CS-0245519;EN300-306149;Z327223608;1-cyclopropyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylicacid	218.069142	1.7794599999999998	missing	enammol	pluskal_enammol_5003_I16_id
DDNJDQLCHCEWIP-UHFFFAOYSA-N	DDNJDQLCHCEWIP	CC(C)c1c(C(=O)O)nnn1-c1ccc(F)cc1	CC(C)c1c(C(=O)O)nnn1-c1ccc(F)cc1	1017470-58-4	1017470-58-4;1-(4-fluorophenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid;1-(4-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid;1-(4-fluorophenyl)-5-isopropyl-1H-1,2,3-triazole-4-carboxylic acid;AKOS002676738;CS-0247148;EN300-35812;Z361989364;1-(4-fluorophenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylicacid	249.091355	1.92857	missing	enammol	pluskal_enammol_5003_I16_id
ZQAFUQHICHQVHL-UHFFFAOYSA-N	ZQAFUQHICHQVHL	CCc1c(C(=O)O)cnn1-c1cc(Cl)ccc1	CCc1c(C(=O)O)cnn1-c1cc(Cl)ccc1	1-(3-chlorophenyl)-5-ethyl-1H-pyrazole-4-carboxylic acid	1-(3-chlorophenyl)-5-ethyl-1H-pyrazole-4-carboxylic acid;1152882-32-0;1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxylic acid;CWB88232;AKOS009186097;EN300-31855;Z335447668;1-(3-chlorophenyl)-5-ethyl-1H-pyrazole-4-carboxylicacid	250.050905	2.4868700000000006	missing	enammol	pluskal_enammol_5003_I17_id
TVIFXNAJWOGGEQ-UHFFFAOYSA-N	TVIFXNAJWOGGEQ	O=C(O)Cn1cc2ccccc2n1	O=C(O)Cn1cc2ccccc2n1	2H-indazol-2-ylacetic acid	2H-indazol-2-ylacetic acid;58037-05-1;2-(2H-indazol-2-yl)acetic acid;2-indazol-2-ylacetic acid;2H-INDAZOLE-2-ACETIC ACID;INDAZOL-2-YL-ACETIC ACID;CHEMBL4573416;2-(2-indazolyl)acetic acid;2-indazol-2-ylethanoic acid;SCHEMBL1774699;2-(2H-indazol-2-yl)aceticacid;DTXSID80482507;TVIFXNAJWOGGEQ-UHFFFAOYSA-N;BDBM50530942;MFCD06739007;STK502214;AKOS005170899;indazol-2-yl-acetic acid, AldrichCPR;AB28369;LS-01058;BB 0260548;FT-0678897;EN300-71681;A831710;Z1083213968	176.058577	0.6924800000000001	missing	enammol	pluskal_enammol_5003_I17_id
DGVPSAQTQGLBAM-UHFFFAOYSA-N	DGVPSAQTQGLBAM	CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1	CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1	1206-37-7	1206-37-7;4-[(Dimethylamino)sulfonyl]benzoic acid;4-(dimethylsulfamoyl)benzoic acid;4-(N,N-Dimethylsulfamoyl)benzoic acid;4-Dimethylsulfamoyl-benzoic acid;p-(Dimethylsulfamoyl)benzoic acid;BENZOIC ACID, p-(DIMETHYLSULFAMOYL)-;Benzoic acid, 4-((dimethylamino)sulfonyl)-;MFCD00721975;BRN 2731901;AI3-24676;4-(N,N-Dimethylsulfamoyl)benzoicacid;Oprea1_237320;Oprea1_741375;SCHEMBL34672;p-dimethylsulfamylbenzoic acid;4-dimethylsulfamoylbenzoic acid;DTXSID90152921;4-(dimethylaminosulfonyl)benzoic acid;BBL008617;STK696347;4-DIMETHYLSULFAMOYL-BENZOICACID;AKOS000112061;SB80258;BS-13990;SY131906;4-[(Dimethylamino)sulfonyl]benzoic acid #;BB 0237913;EU-0099885;EN300-00386;W10216;A892150;AQ-390/11215904;SR-01000596888;J-004371;SR-01000596888-1;Z53038379;F0347-1659;F1386-0334	229.040879	0.4723800000000002	missing	enammol	pluskal_enammol_5003_I17_id
GMIDGDXRCTUPNM-UHFFFAOYSA-N	GMIDGDXRCTUPNM	Cc1c(C(=O)O)oc2c1cc(F)cc2	Cc1c(C(=O)O)oc2c1cc(F)cc2	81718-76-5	81718-76-5;5-fluoro-3-methyl-1-benzofuran-2-carboxylic acid;5-fluoro-3-methylbenzofuran-2-carboxylic acid;5-Fluoro-3-methyl-benzofuran-2-carboxylic acid;F1673-7261;SCHEMBL4310466;DTXSID70366706;GMIDGDXRCTUPNM-UHFFFAOYSA-N;AMY37886;MFCD04448734;STK522141;AKOS000267361;BS-13912;5-fluoro-3-methylbenzofuran-2-carboxylicacid;BB 0216571;FT-0677782;5-Fluoro-3-methyl-benzofuran-2-carboxylicacid;EN300-12548;E78267;A864503;Z57790451;5-fluoro-3-methyl-1-benzofuran-2-carboxylic acid, AldrichCPR	194.037922	2.04068	missing	enammol	pluskal_enammol_5003_I17_id
HNORVZDAANCHAY-UHFFFAOYSA-N	HNORVZDAANCHAY	O=C(O)Cc1ccc(C(F)(F)F)cc1	O=C(O)Cc1ccc(C(F)(F)F)cc1	4-(Trifluoromethyl)phenylacetic acid	4-(Trifluoromethyl)phenylacetic acid;32857-62-8;2-(4-(trifluoromethyl)phenyl)acetic acid;2-[4-(trifluoromethyl)phenyl]acetic acid;4-Trifluoromethylphenylacetic acid;Benzeneacetic acid, 4-(trifluoromethyl)-;[4-(trifluoromethyl)phenyl]acetic acid;(alpha,alpha,alpha-Trifluoro-p-tolyl)acetic acid;p-(TRIFLUOROMETHYL)PHENYLACETIC ACID;MFCD00004352;(alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid;4-(TRIFLUOROMETHYL)BENZENEACETIC ACID;p-Trifluoromethylphenylacetic acid;(.alpha.,.alpha.,.alpha.-Trifluoro-p-tolyl)-acetic acid;(4-(trifluoromethyl)phenyl]acetic acid;4-(Trifluoromethyl)phenylaceticAcid;EINECS 251-263-5;WRH9JL4FEE;SCHEMBL267205;(trifluoro-p-tolyl)-acetic acid;HNORVZDAANCHAY-UHFFFAOYSA-;DTXSID40186514;HMS1759G07;4-trifluoromethylphenyl acetic acid;BCP05249;4-trifluoromethy lphenyl acetic acid;STL253525;(4-trifluoromethyl-phenyl)acetic acid;[4(trifluoromethyl)phenyl]acetic acid;4-(trifluoromethyl)-phenylacetic acid;4-(trifluoromethyl)phenyl acetic acid;AKOS000268944;(4-trifluoromethyl-phenyl) acetic acid;(4-trifluoromethyl-phenyl)-acetic acid;2-(4-trifluoromethylphenyl)acetic acid;AC-4201;CS-W015432;FS-1033;PD119087;SY001843;4-TRIFLUOROMETHYL PHENYLACETIC ACID;4-(Trifluoromethyl)phenylacetic acid, 97%;AM20040180;FT-0616935;T1783;EN300-23932;A21842;(alpha,alpha,alpha-trifluoro-p-tolyl) acetic acid;Acetic acid, (alpha,alpha,alpha-trifluoro-p-tolyl)-;W-106814;Q63408698;F2191-0126;Z166651274;(ALPHA,ALPHA,ALPHA-TRIFLUORO-PARA-TOLYL)ACETIC ACID;InChI=1/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)	204.039814	2.2230800000000004	negative	enammol	pluskal_enammol_5003_I17_id
IPRANFCJNCZNRN-UHFFFAOYSA-N	IPRANFCJNCZNRN	CC1CCCCN1S(=O)(=O)c1ccc(C(=O)O)cc1	CC1CCCCN1S(=O)(=O)c1ccc(C(=O)O)cc1	4-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid	4-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid;70111-45-4;4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid;4-((2-Methylpiperidin-1-yl)sulfonyl)benzoic acid;4-((2-Methylpiperidin-1-yl)sulfonyl)benzoicacid;4-[(2-METHYLPIPERIDIN-1-YL)SULFONYL]BENZOICACID;TimTec1_003296;Oprea1_178349;Oprea1_640005;DTXSID00377901;HMS1543F18;STK664085;AKOS000123186;AKOS016038880;EN300-11149;4-(2-methylpiperidine-1-sulfonyl)benzoic acid;4-[(2-METHYLPIPERIDINO)SULFONYL]BENZOIC ACID;BRD-A75418611-001-01-0;4-(2-methyl-piperidine-1-sulfonyl)-benzoic acid, AldrichCPR	283.087829	1.7851800000000002	missing	enammol	pluskal_enammol_5003_I17_id
PIHGVXDRIJINMH-UHFFFAOYSA-N	PIHGVXDRIJINMH	COc1cn(-c2ccccc2)nc1C(=O)O	COc1cn(-c2ccccc2)nc1C(=O)O	4-methoxy-1-phenyl-1H-pyrazole-3-carboxylic acid	4-methoxy-1-phenyl-1H-pyrazole-3-carboxylic acid;956436-97-8;4-methoxy-1-phenyl-1{H}-pyrazole-3-carboxylic acid;4-methoxy-1-phenylpyrazole-3-carboxylic acid;SCHEMBL20239610;DTXSID40407039;MFCD06655665;AKOS005208189;EN300-13108;4-methoxy-1-phenyl-1H-pyrazole-3-carboxylicacid;AB00733037-01;Z89265806;F1967-0258	218.069142	0.8719699999999999	missing	enammol	pluskal_enammol_5003_I17_id
XBMPXAYRLNNWET-UHFFFAOYSA-N	XBMPXAYRLNNWET	CC(=O)NC12CC3CC(C1)CC(C(=O)O)(C3)C2	CC(=O)NC12CC3CC(C1)CC(C(=O)O)(C3)C2	6240-00-2	6240-00-2;3-Acetylamino-adamantane-1-carboxylic acid;3-acetamidoadamantane-1-carboxylic acid;3-(acetylamino)adamantane-1-carboxylic acid;n-Hexylmethylsulfide;3-Acetamidoadamantane-1-carboxylicacid;Oprea1_395623;SCHEMBL965747;DTXSID60377846;3-(acetylamino)tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid;STK663759;AKOS000122426;AKOS016142916;LS-03474;3-(acetylamino)-1-adamantanecarboxylic acid;3-Acetylamino-adamantane-1-carboxylic  acid;BB 0217073;Adamantane-1-carboxylic acid, 3-acetylamino-;EN300-06585;Z56757159;F0035-0012	237.136493	1.5460999999999998	missing	enammol	pluskal_enammol_5003_I17_id
FNEYWCQEUVIXPB-UHFFFAOYSA-N	FNEYWCQEUVIXPB	O=C(O)C1CCSc2ccccc21	O=C(O)C1CCSc2ccccc21	Thiochroman-4-carboxylic Acid	Thiochroman-4-carboxylic Acid;3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid;80858-99-7;112605-32-0;CHEMBL81625;thiochroman-4-carboxylic;SCHEMBL1844609;DTXSID30920843;FNEYWCQEUVIXPB-UHFFFAOYSA-N;BDBM50022427;AKOS017527993;EN300-91709;3,4-dihydro-2H-1-benzothiopyran-4-carboxylicacid;Z1262395890	194.040151	2.18788	negative	enammol	pluskal_enammol_5003_I18_id
BTUDGWWRQVTVDT-UHFFFAOYSA-N	BTUDGWWRQVTVDT	O=C(O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1	O=C(O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1	1-(4-chlorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid	1-(4-chlorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid;1206134-81-7;1020253-87-5;CHEMBL5195733;2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid;1-(4-chlorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylicacid;1-(4-chlorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylic acid;SCHEMBL2318841;SCHEMBL9505312;BBL032373;BDBM50592109;STK946148;STL374121;AKOS002391908;AKOS015955459;VS-11197;FT-0709596;EN300-54095;Z804949320;1-(4-chlorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylicacid	238.01452	2.17237	missing	enammol	pluskal_enammol_5003_I18_id
YJRQMKSUAIKDDF-UHFFFAOYSA-N	YJRQMKSUAIKDDF	Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1	Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1	147636-36-0	147636-36-0;1-tosylpiperidine-4-carboxylic acid;1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid;1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylic acid;1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid;1-(4-methylbenzenesulfonyl)piperidine-4-carboxylic acid;MFCD00723645;4-Piperidinecarboxylic acid, 1-[(4-methylphenyl)sulfonyl]-;CBMicro_005939;Cambridge id 6050627;Oprea1_079712;Oprea1_494324;MLS000856566;SCHEMBL6519601;CHEMBL1888502;DTXSID80353288;YJRQMKSUAIKDDF-UHFFFAOYSA-N;HMS2687B14;SMSF0012511;BBL001479;STK502151;AKOS000121803;CB08105;SMR000274923;SY081644;BIM-0005781.P001;CS-0153030;FT-0643411;EN300-00360;4R-1329;A808671;J-505164;Z45524835;F0306-0037;1-(4-Methylbenzene-1-sulfonyl)piperidine-4-carboxylic acid;1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid^	283.087829	1.3175999999999997	missing	enammol	pluskal_enammol_5003_I18_id
KRNWPUWNPFJHAM-UHFFFAOYSA-N	KRNWPUWNPFJHAM	Cc1cc2c(cc1C)c(CC(=O)O)co2	Cc1cc2c(cc1C)c(CC(=O)O)co2	(5,6-Dimethyl-benzofuran-3-yl)-acetic acid	(5,6-Dimethyl-benzofuran-3-yl)-acetic acid;750599-10-1;2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid;(5,6-dimethyl-1-benzofuran-3-yl)acetic acid;2-(5,6-Dimethylbenzofuran-3-yl)acetic acid;SMR000066851;MLS000056523;CHEMBL1336671;HMS2303N12;AKOS000122348;2-(5,6-Dimethylbenzofuran-3-yl)aceticacid;CS-0220930;EN300-07911;SR-01000052936;2-(5,6-dimethyl-1-benzo[b]furan-3-yl)acetic acid;SR-01000052936-1;Z55928834;F2124-0557	204.078644	2.08419	positive	enammol	pluskal_enammol_5003_I18_id
JHZRNLRTNIDFKG-UHFFFAOYSA-N	JHZRNLRTNIDFKG	O=C(O)C1(c2ccccc2)CCC1	O=C(O)C1(c2ccccc2)CCC1	1-Phenylcyclobutanecarboxylic acid	"1-Phenylcyclobutanecarboxylic acid;37828-19-6;1-phenylcyclobutane-1-carboxylic acid;Cyclobutanecarboxylic acid, 1-phenyl-;1-PhenylcyclobutanecarboxylicAcid;Phenylcyclobutane-1-carboxylic acid;MFCD00019262;1-Phenyl-cyclobutanecarboxylic acid;SCHEMBL1667343;DTXSID00298743;JHZRNLRTNIDFKG-UHFFFAOYSA-N;AMY20082;1-Phenyl-cyclobutane-carboxylic acid;NSC125693;1-phenyl-1-cyclobutanecarboxylic acid;AKOS005136986;AB01258;AC-4366;CS-W000755;NSC-125693;PS-4233;1-(Phenyl)cyclobutane-1-carboxylic acid;SY001010;1-phenylcyclobutanecarboxylic acid, AldrichCPR;EN300-14948;A823895;J-505086;Z111414052;""2-phenylcyclobutanecarboxylic acid;1-Phenylcyclobutanecarboxylic Acid"""	176.08373	2.13819	missing	enammol	pluskal_enammol_5003_I18_id
YVKMCSMHVJNAAM-UHFFFAOYSA-N	YVKMCSMHVJNAAM	O=C(O)C1=NN(c2ccccc2)C(=O)CC1	O=C(O)C1=NN(c2ccccc2)C(=O)CC1	33548-33-3	33548-33-3;6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid;6-Oxo-1-phenyl-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid;6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylic acid;MLS001163657;CHEMBL1304867;DTXSID20363649;HMS1605C06;HMS2813M12;MFCD03964671;STK664160;AKOS000117426;LS-07987;SMR000498891;FT-0717193;EN300-04307;AB00722918-01;J-019250;J-518974;Z56886542;F2124-0534;6-OXO-1-PHENYL-1,4,5,6-TETRAHYDRO-3-PYRIDAZINECARBOXYLIC ACID;6-oxo-1-phenyl-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid, AldrichCPR	218.069142	0.8733900000000001	missing	enammol	pluskal_enammol_5003_I18_id
XPQCDYYJHJOAIC-UHFFFAOYSA-N	XPQCDYYJHJOAIC	O=C(O)CNC(=O)c1cc2ccccc2cc1	O=C(O)CNC(=O)c1cc2ccccc2cc1	69826-63-7	69826-63-7;2-Naphthoylglycine;(2-Naphthoylamino)acetic acid;Glycine,N-(2-naphthalenylcarbonyl)-;2-(2-Naphthamido)acetic acid;2-(naphthalen-2-ylformamido)acetic acid;2-(naphthalene-2-carbonylamino)acetic acid;Glycine, N-(2-naphthalenylcarbonyl)-;CHEMBL8798;2-[(naphthalen-2-yl)formamido]acetic acid;2-Naphthuric acid;2-(2-Naphthamido)aceticacid;SCHEMBL5632427;(2-Naphthoylamino)acetic acid #;DTXSID90220114;HMS1729L03;BDBM50009982;AKOS000264527;[(naphthalene-2-carbonyl)amino]acetic acid;[(Naphthalene-2-carbonyl)-amino]-acetic acid;EN300-08095;SR-01000044843;SR-01000044843-1;Z56928566	229.073893	1.1710699999999998	missing	enammol	pluskal_enammol_5003_I18_id
QKYUXBPGZCUXOB-UHFFFAOYSA-N	QKYUXBPGZCUXOB	Cc1nc(NCC(=O)O)c2c(C)c(C)sc2n1	Cc1nc(NCC(=O)O)c2c(C)c(C)sc2n1	871673-05-1	871673-05-1;[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;2-({trimethylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid;2-((2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino)acetic acid;2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;(2,5,6-Trimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-acetic acid;STK913973;AKOS001137309;CS-0234911;EN300-14970;Z94802725;F2117-0085;N-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)glycine;2-((2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino)aceticacid;2-({2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid	251.072848	1.1399	missing	enammol	pluskal_enammol_5003_I18_id
YDPHSMPSNLAMJE-UHFFFAOYSA-N	YDPHSMPSNLAMJE	Cc1nc(-c2cc(C(=O)O)ccc2)cs1	Cc1nc(-c2cc(C(=O)O)ccc2)cs1	28077-41-0	28077-41-0;3-(2-methyl-1,3-thiazol-4-yl)benzoic acid;3-(2-Methylthiazol-4-yl)benzoic acid;SDCCGMLS-0066017.P001;Benzoic acid,3-(2-methyl-4-thiazolyl)-;Oprea1_697447;SCHEMBL601034;DTXSID50380127;MFCD02682065;3-(2-Methylthiazol-4-yl)benzoicacid;AKOS009157504;PS-4295;CS-0206952;FT-0613568;EN300-95503;J-510535;3-(2-methyl-1,3-thiazol-4-yl)benzoic acid, AldrichCPR;Z1095337528	219.0354	2.32728	missing	enammol	pluskal_enammol_5003_I19_id
RXNSIWMZXKBHEH-UHFFFAOYSA-N	RXNSIWMZXKBHEH	O=C(O)C1(Cc2cc(F)ccc2)CCOCC1	O=C(O)C1(Cc2cc(F)ccc2)CCOCC1	4-[(3-Fluorophenyl)methyl]oxane-4-carboxylic acid	4-[(3-Fluorophenyl)methyl]oxane-4-carboxylic acid;1380300-75-3;4-(3-Fluorobenzyl)tetrahydro-2H-pyran-4-carboxylic acid;AKOS012201410;KS-7399;EN300-221069;4-(3-Fluorobenzyl)tetrahydro-2H-pyran-4-carboxylicacid	238.100523	2.19489	missing	enammol	pluskal_enammol_5003_I19_id
HPIQKIKYAJGDAX-UHFFFAOYSA-N	HPIQKIKYAJGDAX	Cc1c2nc(CCC(=O)O)[nH]c2ccc1	Cc1c2nc(CCC(=O)O)[nH]c2ccc1	3-(4-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOIC ACID	3-(4-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOIC ACID;933707-71-2;3-(4-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid;3-(4-Methyl-1H-benzo[d]imidazol-2-yl)propanoic acid;starbld0041308;AKOS010983322;BB 0262717;CS-0229847;EN300-101288;Z852343820	204.089878	1.35068	missing	enammol	pluskal_enammol_5003_I19_id
BVRNERFWPQRVJB-UHFFFAOYSA-N	BVRNERFWPQRVJB	O=C(O)Cc1cc2c(cc1)OCCO2	O=C(O)Cc1cc2c(cc1)OCCO2	17253-11-1	17253-11-1;(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-acetic acid;1,4-Benzodioxan-6-ylacetic acid;2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2,3-dihydro-1,4-benzodioxin-6-ylacetic acid;MFCD00066923;CHEMBL235786;1,4-benzodioxan-6-ylaceticacid;EINECS 241-286-9;Enamine_005765;Oprea1_471639;SCHEMBL286952;1,4-benzodioxane-6-acetic acid;AMY5169;DTXSID00169343;BVRNERFWPQRVJB-UHFFFAOYSA-N;HMS1410G01;BDBM50213566;STK279214;AKOS000117663;CCG-120458;1,4-Benzodioxane-6-acetic acid, 97%;IDI1_008000;BS-13882;SY131401;A3802;BB 0248975;CS-0102793;FT-0677801;EN300-05691;F20517;2,3-Dihydrobenzo[b][1,4]dioxine-6-acetic Acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl) acetic acid;2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)aceticacid;Z56921840;2,3-DIHYDRO-BENZO[B][1,4]DIOXIN-6-ACETIC ACID	194.057909	0.1053699999999999	missing	enammol	pluskal_enammol_5003_I19_id
APBSKHYXXKHJFK-UHFFFAOYSA-N	APBSKHYXXKHJFK	O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1	O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1	17969-20-9	"17969-20-9;Fenclozic acid;2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid;Mialex;2-(2-(4-Chlorophenyl)thiazol-4-yl)acetic acid;4-Thiazoleacetic acid, 2-(4-chlorophenyl)-;Myalex;Acidum fenclozicum;[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]acetic acid;Acido fenclozico;ICI 54450;ICI 54,450;2-(p-Chlorophenyl)-4-thiazoleacetic acid;2-(p-Chlorophenyl)thiazol-4-ylacetic acid;2-(4-Chlorophenyl)-thiazol-4-ylacetic acid;ICI-54450;4-THIAZOLEACETIC ACID, 2-(p-CHLOROPHENYL)-;I.C.I. 54,450;Acide p-chlorophenyl-2 thiazole-acetique-4;58SRQ4DV53;DTXSID4046157;MFCD00721754;NCGC00160449-01;DTXCID2026157;Acide fenclozique;""ICI54450;ICI-54450;Acidum fenclozicum; Fenclozic acid; Mialex; Myalex"";Acido fenclozico [Italian];CAS-17969-20-9;Acide fenclozique [INN-French];Acido fenclozico [INN-Spanish];Acidum fenclozicum [INN-Latin];Fenclozic acid [INN:BAN];BRN 0528088;UNII-58SRQ4DV53;2-(4-Chlorophenyl)-4-thiazoleacetic acid;2-(p-Chlorophenyl)-4-thiazole-acetic acid;Acide p-chlorophenyl-2 thiazole-acetique-4 [French];CBMicro_029727;2-(2-(4-Chlorophenyl)thiazol-4-yl)aceticacid;FENCLOZIC ACID [MI];Oprea1_306382;SCHEMBL27104;FENCLOZIC ACID [INN];MLS004754493;CHEMBL1909282;Tox21_111819;BBL028894;BDBM50103519;STK719736;AKOS000348563;Tox21_111819_1;8L-323S;2-(p-Chlorphenyl)-4-thiazoleacetic acid;NCGC00160449-02;NCGC00160449-03;NCGC00160449-04;SMR002529997;BIM-0029456.P001;2-(4'-Chlorophenyl)thiazole-4-acetic acid;2-(4-Chlorophenyl)-4-thiazole-acetic acid;2-(4-Chlorophenyl)thiazol-4-ylacetic acid;FT-0637635;2-(4-chlorophenyl) thiazol-4-yl acetic acid;EN300-11448;D83848;A881232;SR-01000883990;J-505419;Q5443206;SR-01000883990-1;BRD-K90137436-001-01-8;Z57046959;[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]acetic acid #;2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid, AldrichCPR"	252.996427	2.655870000000001	missing	enammol	pluskal_enammol_5003_I19_id
MFROEIZTMRFRFV-UHFFFAOYSA-N	MFROEIZTMRFRFV	Cc1nc2c(C(=O)O)cccc2o1	Cc1nc2c(C(=O)O)cccc2o1	171861-87-3	171861-87-3;2-methyl-1,3-benzoxazole-4-carboxylic acid;2-methylbenzo[d]oxazole-4-carboxylic acid;2-Methyl-benzooxazole-4-carboxylic acid;2-Methylbenzo[d]oxazole-4-carboxylicacid;4-Benzoxazolecarboxylic acid, 2-methyl-;2-methylbenzoxazole-4-carboxylic acid;SCHEMBL496431;MFROEIZTMRFRFV-UHFFFAOYSA-N;AMY21157;MFCD11890807;AKOS017530863;2-methyl-benzoxazole-4-carboxylic acid;AS-8131;EN300-171784;Z1262514370	177.042593	1.29658	missing	enammol	pluskal_enammol_5003_I19_id
MPWLWTMWAUYATE-UHFFFAOYSA-N	MPWLWTMWAUYATE	Cc1nn(-c2ccccc2)c(C)c1CC(=O)O	Cc1nn(-c2ccccc2)c(C)c1CC(=O)O	32710-88-6	32710-88-6;(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid;2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid;2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid;MFCD00475550;CBDivE_013497;3,5-dimethyl-1-phenylpyrazol-4-ylacetic acid;Cambridge id 5107742;SCHEMBL1195590;2-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)aceticacid;DTXSID90355172;MPWLWTMWAUYATE-UHFFFAOYSA-N;BBL010149;STK801484;AKOS000264041;VS-02340;CS-0308913;EN300-13991;AB00073835-01;A875531;SR-01000195490;J-501109;SR-01000195490-1;Z57124076;(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl) acetic acid;(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid, AldrichCPR;(3S,4R)-3-(3,4-Methylene-dioxyphenoxy-methyl)-4-(4'-fluorophenyl)-N-methylpiperidine	230.105528	1.7621	positive	enammol	pluskal_enammol_5003_I19_id
OGTFNSKWZVXMCO-UHFFFAOYSA-N	OGTFNSKWZVXMCO	CC1CCCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1	CC1CCCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1	3-[(3-methylpiperidin-1-yl)sulfonyl]benzoic acid	3-[(3-methylpiperidin-1-yl)sulfonyl]benzoic acid;603118-20-3;3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid;AKOS000118541;AKOS016518416;CS-0221557;EN300-09440;3-[(3-methylpiperidin-1-yl)sulfonyl]benzoicacid;Z53035938	283.087829	1.64268	missing	enammol	pluskal_enammol_5003_I19_id
NKOZFTCNUWSLCQ-UHFFFAOYSA-N	NKOZFTCNUWSLCQ	COCc1nc2ccccc2c(C)c1C(=O)O	COCc1nc2ccccc2c(C)c1C(=O)O	2-(methoxymethyl)-4-methylquinoline-3-carboxylic acid	2-(methoxymethyl)-4-methylquinoline-3-carboxylic acid;929974-49-2;AKOS009110463;CS-0243612;EN300-26627;2-(methoxymethyl)-4-methylquinoline-3-carboxylicacid;Z227825838	231.089543	1.79527	missing	enammol	pluskal_enammol_5003_I20_id
HITUZQPFDWNUHA-UHFFFAOYSA-N	HITUZQPFDWNUHA	O=C(O)c1cc2c(ccc(F)c2)o1	O=C(O)c1cc2c(ccc(F)c2)o1	5-fluorobenzofuran-2-carboxylic Acid	5-fluorobenzofuran-2-carboxylic Acid;89197-62-6;5-FLUORO-1-BENZOFURAN-2-CARBOXYLIC ACID;MFCD09038172;2-Benzofurancarboxylicacid, 5-fluoro-;2-BENZOFURANCARBOXYLIC ACID, 5-FLUORO-;5-fluorobenzo[b]furan-2-carboxylic acid;SCHEMBL2897831;DTXSID60450820;HITUZQPFDWNUHA-UHFFFAOYSA-N;STL217538;AKOS000320415;MB06881;AS-44008;SY045635;CS-0062578;EN300-74251;5-FLUORO-1-BENZOFURAN-2-CARBOXYLICACID;W10186;A861279;AS-871/43474828;F2124-1204;Z979493270	180.022272	1.78697	missing	enammol	pluskal_enammol_5003_I20_id
IOSJMGIPOGWVTB-UHFFFAOYSA-N	IOSJMGIPOGWVTB	O=C(O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1	O=C(O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1	2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid	2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid;17969-63-0;2-(2-(4-(Trifluoromethyl)phenyl)thiazol-4-yl)acetic acid;{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid;[2-(4-(Trifluoromethyl)phenyl)thiazol-4-yl]acetic acid;2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetic acid;2-(2-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl)acetic acid;SCHEMBL5025486;MFCD08056629;AKOS005070628;CS-0134539;EN300-27267;4Z-0711;Z235344805;[2-(4-trifluoromethyl-phenyl)-thiazol-4-yl]-acetic acid;2-(2-(4-(Trifluoromethyl)phenyl)thiazol-4-yl)aceticacid	287.022784	2.966560000000001	missing	enammol	pluskal_enammol_5003_I20_id
LTDDGJHJBNMJRK-UHFFFAOYSA-N	LTDDGJHJBNMJRK	O=C(O)c1ccccc1NC(=O)C1CC1	O=C(O)c1ccccc1NC(=O)C1CC1	2-[(cyclopropylcarbonyl)amino]benzoic acid	2-[(cyclopropylcarbonyl)amino]benzoic acid;40057-21-4;2-(Cyclopropanecarboxamido)benzoic acid;2-(cyclopropanecarbonylamino)benzoic acid;2-cyclopropaneamidobenzoic acid;Cambridge id 6676586;Oprea1_506316;AN-979/15447092;AC7625;MFCD02602218;STK223582;2-(Cyclopropanecarboxamido)benzoicacid;AKOS000131309;SB77623;SY014983;CS-0215114;FT-0710963;EN300-223569;A873496;SR-01000240958;SR-01000240958-1;Z85879488	205.073893	1.29798	missing	enammol	pluskal_enammol_5003_I20_id
KOKFIDGUSIUQIO-UHFFFAOYSA-N	KOKFIDGUSIUQIO	Cc1nc(CN2CCC(C(=O)O)CC2)cs1	Cc1nc(CN2CCC(C(=O)O)CC2)cs1	1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylic acid	1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylic acid;193538-32-8;SCHEMBL6994266;DTXSID701185117;AKOS009095111;CS-0243465;EN300-26400;Z197280520;1-[(2-Methyl-4-thiazolyl)methyl]-4-piperidinecarboxylic acid;1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylicacid	240.093249	1.6386999999999996	missing	enammol	pluskal_enammol_5003_I20_id
DLRUUSGLTWPTQG-UHFFFAOYSA-N	DLRUUSGLTWPTQG	O=C(O)C1(c2ccc(F)cc2)CCC1	O=C(O)C1(c2ccc(F)cc2)CCC1	1-(4-fluorophenyl)cyclobutanecarboxylic acid	1-(4-fluorophenyl)cyclobutanecarboxylic acid;151157-46-9;1-(4-Fluorophenyl)cyclobutane-1-carboxylic acid;1-(4-fluorophenyl)cyclobutanecarboxylicacid;MFCD08442159;SCHEMBL988946;AMY4621;DTXSID90588105;DLRUUSGLTWPTQG-UHFFFAOYSA-N;AKOS000124851;AB45226;SY104465;TS-02757;CS-0132702;FT-0690675;EN300-28289;J-008784;Z235348067	194.074308	2.2772900000000007	missing	enammol	pluskal_enammol_5003_I20_id
RVEFZGIMFQVYCE-UHFFFAOYSA-N	RVEFZGIMFQVYCE	Cc1c(C(=O)O)nnn1Cc1c(F)cc(F)cc1	Cc1c(C(=O)O)nnn1Cc1c(F)cc(F)cc1	1351847-63-6	1351847-63-6;1-[(2,4-difluorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1-(2,4-difluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;BEC84763;STL166171;AKOS005364955;EN300-176603;Z963398824;1-(2,4-difluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid	253.066283	1.44709	missing	enammol	pluskal_enammol_5003_I20_id
BMWUBMWNKZHABU-UHFFFAOYSA-N	BMWUBMWNKZHABU	O=C(O)c1ccc(Cn2ccccc2=O)o1	O=C(O)c1ccc(Cn2ccccc2=O)o1	5-[(2-oxopyridin-1(2H)-yl)methyl]-2-furoic acid	5-[(2-oxopyridin-1(2H)-yl)methyl]-2-furoic acid;923216-10-8;5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]furan-2-carboxylic acid;5-[(2-OXOPYRIDIN-1-YL)METHYL]FURAN-2-CARBOXYLIC ACID;MFCD08444520;AKOS008090209;CS-0244131;EN300-27242;Z228583262;5-((2-oxopyridin-1(2H)-yl)methyl)furan-2-carboxylic acid;5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]furan-2-carboxylicacid	219.053158	1.97827	missing	enammol	pluskal_enammol_5003_I20_id
HKCLSDCBERVTCT-UHFFFAOYSA-N	HKCLSDCBERVTCT	O=C(O)CNC(=O)c1ccncc1	O=C(O)CNC(=O)c1ccncc1	Isonicotinylglycine	Isonicotinylglycine;2015-20-5;Isonicotinuric acid;(isonicotinoylamino)acetic acid;2-(ISONICOTINOYLAMINO)ACETIC ACID;2-(Isonicotinamido)acetic acid;2-(pyridine-4-carbonylamino)acetic acid;2-(pyridin-4-ylformamido)acetic acid;2-[(pyridin-4-yl)formamido]acetic acid;CHEBI:80617;n-isonicotinoylglycine;isonicotinoyl glycine;Oprea1_512118;Oprea1_634580;2-(Isonicotinamido)aceticacid;N-(4-Pyridinylcarbonyl)glycine;SCHEMBL8581111;N-(Pyridine-4-carbonyl)glycine;CHEMBL3544636;DTXSID60942194;CAA01520;AKOS000126368;2-[(4-pyridylcarbonyl)amino]acetic acid;(isonicotinoylamino)acetic acid, AldrichCPR;CS-0247234;EN300-36089;Q27149665;Z239129814	180.053492	-0.1587100000000003	missing	enammol	pluskal_enammol_5003_I21_id
WIUFBOIAFKALFU-UHFFFAOYSA-N	WIUFBOIAFKALFU	CC(C)c1c(C(=O)O)cnn1-c1ccccn1	CC(C)c1c(C(=O)O)cnn1-c1ccccn1	1152975-87-5	1152975-87-5;5-(propan-2-yl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid;5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-Isopropyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid;5-isopropyl-1-pyridin-2-yl-1H-pyrazole-4-carboxylic acid;starbld0041905;SCHEMBL20378261;CWB97587;AKOS009186816;CS-0247192;EN300-35951;AP-501/43363590;Z335447614;5-isopropyl-1-(2-pyridinyl)-1H-pyrazole-4-carboxylic acid;5-Isopropyl-1-pyridin-2-yl-1H-pyrazole-4-carboxylic acid, AldrichCPR	231.100777	1.78947	missing	enammol	pluskal_enammol_5003_I21_id
RIDHVMSRVAXQTA-UHFFFAOYSA-N	RIDHVMSRVAXQTA	CCOc1cc2c(cc1)cc(C(=O)O)[nH]2	CCOc1cc2c(cc1)cc(C(=O)O)[nH]2	6-ethoxy-1H-indole-2-carboxylic acid	6-ethoxy-1H-indole-2-carboxylic acid;103989-09-9;SCHEMBL4879379;AMY31735;6-ethoxy-1H-indole-2-carboxylicacid;BBL022473;MFCD02664460;STK504667;AKOS001476998;NCGC00337137-01;VS-07206;BB 0248952;CS-0055860;EN300-15098;AB01331326-02;Z119989616	205.073893	1.31926	missing	enammol	pluskal_enammol_5003_I21_id
IMIKNCFPHJZMGM-UHFFFAOYSA-N	IMIKNCFPHJZMGM	CS(=O)(=O)N1Cc2ccccc2CC1C(=O)O	CS(=O)(=O)N1Cc2ccccc2CC1C(=O)O	2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid	2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;1007984-74-8;2-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;ChemDiv2_003408;Oprea1_666187;MLS000774690;SCHEMBL5909952;CHEMBL1456550;HMS1378K20;HMS2731E07;MFCD03021424;STK500934;AKOS000123445;AKOS016345445;SMR000372451;CS-0221180;EU-0099962;EN300-08515;A910929;SR-01000597155;SR-01000597155-1;Z54081266;2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylicacid;2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, AldrichCPR	255.056529	0.3480799999999999	missing	enammol	pluskal_enammol_5003_I21_id
LWBXWUBOAVLXAX-UHFFFAOYSA-N	LWBXWUBOAVLXAX	Cc1ccc(N2CC(C(=O)O)CC2=O)cc1	Cc1ccc(N2CC(C(=O)O)CC2=O)cc1	133747-57-6	133747-57-6;5-Oxo-1-p-tolyl-pyrrolidine-3-carboxylic acid;1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;5-oxo-1-(4-tolyl)pyrrolidine-3-carboxylic acid;5-oxo-1-(p-tolyl)pyrrolidine-3-carboxylic acid;MFCD00716971;1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;5-Oxo-1-p-tolylpyrrolidine-3-carboxylic acid;Enamine_005771;Cambridge id 6552702;1-(4-Tolyl)-5-oxo-3-pyrrolidinecarboxylic acid;Oprea1_143680;Oprea1_759076;MLS000703309;SCHEMBL2636575;CHEMBL1726547;DTXSID00372431;LWBXWUBOAVLXAX-UHFFFAOYSA-N;HMS1410G07;HMS2632D22;BBL008522;STK062448;AKOS000109692;AKOS016036771;AS-5481;CCG-105161;IDI1_008006;SMR000273773;BB 0217881;FT-0643205;EN300-06157;A806674;AT-057/05194060;SR-01000415056;SR-01000415056-1;1-(4-Methylphenyl)pyrrolidin-5-one-3-carboxylic acid;Z56921456;3-Pyrrolidinecarboxylicacid,1-(4-methylphenyl)-5-oxo-;F1799-0544	219.089543	0.9972	missing	enammol	pluskal_enammol_5003_I21_id
JEBAERKIRWXWQL-UHFFFAOYSA-N	JEBAERKIRWXWQL	O=C(O)c1nn2cccnc2c1Br	O=C(O)c1nn2cccnc2c1Br	3-bromopyrazolo[1,5-a]pyrimidine-2-carboxylic acid	3-bromopyrazolo[1,5-a]pyrimidine-2-carboxylic acid;832740-60-0;MFCD02253981;SCHEMBL3712511;JEBAERKIRWXWQL-UHFFFAOYSA-N;BBL104316;STK313136;AKOS000304184;MS-20488;BB 0259886;CS-0080350;FT-0719666;EN300-83528;D74144;3-bromopyrazolo[1,5-a]pyrimidine-2-carboxylicacid;Z1245633584	240.948688	0.92108	missing	enammol	pluskal_enammol_5003_I21_id
AHZJCDUFTPVPFM-UHFFFAOYSA-N	AHZJCDUFTPVPFM	O=C(O)C1(c2cc(F)ccc2)CCC1	O=C(O)C1(c2cc(F)ccc2)CCC1	1-(3-fluorophenyl)cyclobutanecarboxylic acid	1-(3-fluorophenyl)cyclobutanecarboxylic acid;179411-84-8;1-(3-Fluorophenyl)cyclobutane-1-carboxylic acid;MFCD08444832;Cyclobutanecarboxylic acid, 1-(3-fluorophenyl)-;1-(3-Fluorophenyl)cyclobutanecarboxylicacid;SCHEMBL2535205;DTXSID40585508;AHZJCDUFTPVPFM-UHFFFAOYSA-N;AKOS009113706;AB45270;BS-13948;SY066048;1-(3-fluorophenyl)cylobutanecarboxylic acid;CS-0196872;FT-0690651;EN300-28290;A924890;J-011447;Z228588628	194.074308	2.2772900000000007	missing	enammol	pluskal_enammol_5003_I21_id
KVTMJSLAIYWPFK-UHFFFAOYSA-N	KVTMJSLAIYWPFK	O=C(O)C1CCN(S(=O)(=O)c2ccccc2F)CC1	O=C(O)C1CCN(S(=O)(=O)c2ccccc2F)CC1	727717-65-9	727717-65-9;1-(2-fluorobenzenesulfonyl)piperidine-4-carboxylic acid;1-[(2-fluorophenyl)sulfonyl]piperidine-4-carboxylic acid;1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylic Acid;AKOS008940432;CS-0220592;EN300-07009;SR-01000046577;SR-01000046577-1;1-(2-fluorobenzenesulfonyl)piperidine-4-carboxylicacid;Z45524852;1-[(2-fluorobenzene)sulfonyl]piperidine-4-carboxylic acid	287.062757	1.2029899999999998	missing	enammol	pluskal_enammol_5003_I21_id
QLYPBEHDVISVBV-UHFFFAOYSA-N	QLYPBEHDVISVBV	Cc1c(C(=O)O)sc(NC(=O)C(C)(C)C)c1	Cc1c(C(=O)O)sc(NC(=O)C(C)(C)C)c1	5-(2,2-dimethylpropanamido)-3-methylthiophene-2-carboxylic acid	5-(2,2-dimethylpropanamido)-3-methylthiophene-2-carboxylic acid;923249-03-0;5-[(2,2-dimethylpropanoyl)amino]-3-methylthiophene-2-carboxylic acid;5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylic acid;DTXSID301151346;AKOS000264285;CS-0242853;EN300-25613;3-methyl-5-pivalamidothiophene-2-carboxylic acid;Z212051914;5-(2,2-dimethylpropanamido)-3-methylthiophene-2-carboxylicacid;5-[(2,2-Dimethyl-1-oxopropyl)amino]-3-methyl-2-thiophenecarboxylic acid	241.077264	2.24929	missing	enammol	pluskal_enammol_5003_I22_id
HYMZKFYFRXCTCA-UHFFFAOYSA-N	HYMZKFYFRXCTCA	O=C(O)c1csc(-c2ccco2)n1	O=C(O)c1csc(-c2ccco2)n1	2-(2-furyl)-1,3-thiazole-4-carboxylic acid	2-(2-furyl)-1,3-thiazole-4-carboxylic acid;115299-13-3;2-(furan-2-yl)-1,3-thiazole-4-carboxylic acid;SCHEMBL4983851;HYMZKFYFRXCTCA-UHFFFAOYSA-N;MFCD08235208;STL301984;AKOS008103632;2-(2-furyl)-4-thiazolecarboxylic acid;2-(2-furyl)-4-thiazole carboxylic acid;2-(Furan-2-yl)thiazole-4-carboxylicacid;TS-00297;2-(Furan-2-yl)thiazole-4-carboxylic acid;CS-0244977;EN300-29757;J-003278;Z285921578	194.999014	1.66657	missing	enammol	pluskal_enammol_5003_I22_id
XARHILSRKCHUAE-UHFFFAOYSA-N	XARHILSRKCHUAE	O=C(O)C1CC(=O)N(c2cccc3ccccc23)C1	O=C(O)C1CC(=O)N(c2cccc3ccccc23)C1	340319-91-7	340319-91-7;1-Naphthalen-1-yl-5-oxo-pyrrolidine-3-carboxylic acid;1-(naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid;1-(1-naphthyl)-5-oxopyrrolidine-3-carboxylic acid;1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxylic acid;MFCD02197525;TimTec1_007266;Oprea1_120425;Oprea1_797973;DTXSID60375049;HMS1554K06;BBL008654;STK092264;AKOS000118585;AKOS016036767;WAY-638857;VS-01964;CS-0205946;FT-0644462;EN300-11377;AB00118466-01;J-503584;1-Naphthalen-1-yl-5-oxo-pyrrolidine-3-carboxylicacid;Z57044230;1-(naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylicacid;1-(Naphthalen-1-yl)-5-oxo-pyrrolidine-3-carboxylic acid;1-(1-Naphthyl)-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR	255.089543	1.46827	missing	enammol	pluskal_enammol_5003_I22_id
OXVMQOBRSXKDJI-UHFFFAOYSA-N	OXVMQOBRSXKDJI	Cc1cc2c(nc1)n(CCC(=O)O)nc2	Cc1cc2c(nc1)n(CCC(=O)O)nc2	3-(5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)propanoic acid	3-(5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)propanoic acid;1245807-66-2;3-{5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}propanoic acid;3-(5-methylpyrazolo[3,4-b]pyridin-1-yl)propanoic acid;DTXSID201220146;MFCD15976343;STL414800;AKOS005169329;CS-0264303;EN300-92548;5-Methyl-1H-pyrazolo[3,4-b]pyridine-1-propanoic acid;3-(5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)propanoicacid	205.085127	0.7312899999999998	missing	enammol	pluskal_enammol_5003_I22_id
YWWVWWWUWFEZKC-UHFFFAOYSA-N	YWWVWWWUWFEZKC	O=C(O)Cc1cc(N2CCCC2=O)ccc1	O=C(O)Cc1cc(N2CCCC2=O)ccc1	2-[3-(2-oxopyrrolidin-1-yl)phenyl]acetic acid	2-[3-(2-oxopyrrolidin-1-yl)phenyl]acetic acid;1368503-69-8;AKOS014680918;CS-0237642;2-[3-(2-oxopyrrolidin-1-yl)phenyl]aceticacid;EN300-185929;Z1259180845	219.089543	1.00518	missing	enammol	pluskal_enammol_5003_I22_id
VGSCBQSMIDBVTE-UHFFFAOYSA-N	VGSCBQSMIDBVTE	Cc1c2OCCCn2nc1C(=O)O	Cc1c2OCCCn2nc1C(=O)O	1239844-59-7	1239844-59-7;3-methyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carboxylic acid;3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid;SCHEMBL21819461;AKOS033806395;EN300-223973;Z1255358385;3-methyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carboxylicacid	182.069142	0.1003899999999997	missing	enammol	pluskal_enammol_5003_I22_id
QEQPMWBKEFOMIQ-UHFFFAOYSA-N	QEQPMWBKEFOMIQ	Cc1c2ncn(CCC(=O)O)c(=O)c2ccc1	Cc1c2ncn(CCC(=O)O)c(=O)c2ccc1	3-(8-methyl-4-oxoquinazolin-3(4H)-yl)propanoic acid	3-(8-methyl-4-oxoquinazolin-3(4H)-yl)propanoic acid;877977-21-4;3-(8-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid;3-(8-methyl-4-oxoquinazolin-3-yl)propanoic acid;AKOS008072804;BB 0218626;CS-0241904;EN300-24079;AB00748420-01;J-510783;3-(8-methyl-4-oxoquinazolin-3(4H)-yl)propanoicacid;Z168879924	232.084792	1.59638	missing	enammol	pluskal_enammol_5003_I22_id
YHEGAHHBWFRTCB-UHFFFAOYSA-N	YHEGAHHBWFRTCB	O=C(O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	O=C(O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	385403-97-4	385403-97-4;1-[(4-fluorophenyl)sulfonyl]piperidine-3-carboxylic acid;1-[(4-Fluorobenzene)sulfonyl]piperidine-3-carboxylic acid;MFCD02656005;1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylic acid;1-(4-fluorobenzenesulfonyl)piperidine-3-carboxylic acid;1-((4-fluorophenyl)sulfonyl)piperidine-3-carboxylic acid;MLS000113562;Cambridge id 7133105;Oprea1_142125;SCHEMBL5245498;CHEMBL1557300;HMS2158C06;HMS3320A18;BBL029721;STK266603;AKOS000122427;AKOS016039043;SMR000109460;VS-09393;EN300-07153;1-(4-fluorophenylsulfonyl)piperidine-3-carboxylic acid;Z45543257;1-((4-fluorophenyl)sulfonyl)piperidine-3-carboxylicacid;F0869-0003;1-[(4-FLUOROPHENYL)SULFONYL]-3-PIPERIDINECARBOXYLIC ACID	287.062757	1.2029900000000002	missing	enammol	pluskal_enammol_5003_I22_id
LEJRMYYDQWYSGD-UHFFFAOYSA-N	LEJRMYYDQWYSGD	Cc1c(Cl)cc(NN)cc1	Cc1c(Cl)cc(NN)cc1	(3-chloro-4-methylphenyl)hydrazine	"(3-chloro-4-methylphenyl)hydrazine;51304-65-5;3-chloro-4-methylphenylhydrazine;(3-CHLORO-4-METHYL-PHENYL)-HYDRAZINE;NSC157620;SCHEMBL1143502;DTXSID40303269;3-chloro-4-methyl-phenylhydrazine;BBL022202;STK894837;1-(3-Chloro-4-methylphenyl)hydrazine;AKOS000116263;NSC-157620;Hydrazine, (3-chloro-4-methylphenyl)-;1-(3-Chloro-4-methylphenyl)hydrazine #;VS-07171;BB 0249743;FT-0712595;(3-CHLORO-4-METHYLPHENYL)HYDRAZINEHYDROCHLORIDE;(3-chloro-4-methylphenyl)hydrazine hydrochloride;54812-56-5;3-Chloro-4-methylphenylhydrazine hydrochloride;3-Chloro-p-tolylhydrazine hydrochloride;""(3-chloro-4-methylphenyl)hydrazine;hydrochloride"";(3-Chloro-4-methylphenyl)hydrazine monohydrochloride;3-Chloro-4-methylphenylhydrazine HCl;MFCD00012936;3-Chloro-4-methylphenylhydrazine, HCl;Hydrazine, (3-chloro-4-methylphenyl)-, monohydrochloride;EINECS 259-357-8;3-CHLORO-P-TOLYLHYDRAZINE HCL;(3-Chloro-4-methylphenyl)hydrazine HCl;3-Chloro-4-methylphenylhydrazineHydrochloride;SCHEMBL897927;AMY608;DTXSID70203309;DQDFVQJOXLGGBL-UHFFFAOYSA-N;GEO-00811;AKOS001475967;CS-W015792;GS-3152;SY024669;FT-0615528;3-Chloro-p-tolylhydrazine hydrochloride, 97%;EN300-03548;F11417;(3-chloranyl-4-methyl-phenyl)diazane hydrochloride;A830373;(3-chloro-4-methyl-phenyl)hydrazine hydrochloric acid salt"	156.045426	1.4986999999999997	missing	enammol	pluskal_enammol_5004_A3_id
GMMFAMPGNOZUML-UHFFFAOYSA-N	GMMFAMPGNOZUML	CCSC1=NCN(Cc2cccs2)CN1	CCSC1=NCN(Cc2cccs2)CN1	Maybridge4_000023	Maybridge4_000023;CCG-234342;IDI1_030605;BRD-K31740653-005-02-6;6-(ethylsulfanyl)-3-[(thiophen-2-yl)methyl]-1,2,3,4-tetrahydro-1,3,5-triazine hydroiodide	241.070739	2.12269	positive	enammol	pluskal_enammol_5004_A3_id
FJQVFFDVRPDOKD-UHFFFAOYSA-N	FJQVFFDVRPDOKD	C#CC(C)(C)N1CN=C(SC)NC1	C#CC(C)(C)N1CN=C(SC)NC1	Maybridge1_000748	Maybridge1_000748;CCG-234638;3-(2-methylbut-3-yn-2-yl)-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine hydroiodide	197.098668	0.9374	positive	enammol	pluskal_enammol_5004_A3_id
YWNXHTNWOQHFRL-UHFFFAOYSA-N	YWNXHTNWOQHFRL	Nc1ccccc1-c1nc2ccccc2[nH]1	Nc1ccccc1-c1nc2ccccc2[nH]1	5805-39-0	5805-39-0;2-(2-Aminophenyl)benzimidazole;2-(1H-Benzo[D]Imidazol-2-Yl)Aniline;2-(1H-Benzimidazol-2-yl)aniline;2-(1H-Benzoimidazol-2-yl)-phenylamine;2-(2-Aminophenyl)-1H-benzimidazole;2-(1H-1,3-benzodiazol-2-yl)aniline;Benzenamine, 2-(1H-benzimidazol-2-yl)-;2-(o-Aminophenyl)benzimidazole;2-(1H-benzo[d]imidazol-2-yl)benzenamine;MFCD00051496;68CGQ2L75V;NSC-138162;2-[O-Aminophenyl]benzimidazole;2-(1H-BENZO(D)IMIDAZOL-2-YL)ANILINE;EINECS 227-361-9;NSC138162;2-(1H-Benzimidazol-2-yl)benzenamine;Maybridge1_003661;Cambridge id 5156959;UNII-68CGQ2L75V;Oprea1_278315;Oprea1_612224;2-(2-Benzimidazolyl)aniline;CBDivE_015195;MLS000058801;SCHEMBL218892;AMY029;CHEMBL1608782;2-(2-aminophenyl) benzimidazole;HMS551O09;DTXSID30206775;2-[benzimidazol-2-yl]benzenamine;CHEBI:180505;HMS2410L11;STR02578;STL089657;2-(1H-Benzimidazol-2-yl)aniline #;2-(1H-benzimidazol-2-yl)phenylamine;ETHYL3-AZETIDIN-CARBOXYLATEHCL;AKOS000111302;CS-W015156;NSC 138162;SDCCGMLS-0020657.P002;SMR000069067;SY101237;2-(2-Aminophenyl)-1H-benzimidazole, 97%;BB 0219589;EU-0000172;FT-0608425;EN300-16805;A847759;SR-01000426667;SR-01000426667-1;W-105415;Z57115067;F0015-0750	209.095297	1.62305	both	enammol	pluskal_enammol_5004_A3_id
GPEOAEVZTOQXLG-UHFFFAOYSA-N	GPEOAEVZTOQXLG	Oc1ccc(N2CCNCC2)cc1	Oc1ccc(N2CCNCC2)cc1	1-(4-Hydroxyphenyl)piperazine	"1-(4-Hydroxyphenyl)piperazine;56621-48-8;4-(piperazin-1-yl)phenol;4-(1-Piperazinyl)phenol;4-piperazin-1-ylphenol;N-(4-hydroxyphenyl)piperazine;p-(1-Piperazinyl)phenol;4-Piperazinophenol;Phenol, 4-(1-piperazinyl)-;1-(4-Hydroxyphenyl)-piperazine;MFCD00066156;4-(1-piperazino)phenol;EINECS 260-289-6;4-Piperazinyl phenol;4-piperazin-1-yl-phenol;4-hydroxy phenylpiperazine;4-piperazine-1-yl-phenol;4-(piperazine-1-yl)phenol;A2SA24RA7S;4-(piperazin-1-yl)-phenol;Oprea1_539482;SCHEMBL40343;4-(4-hydroxyphenyl)piperazine;4-HYDROXYPHENYLPIPERAZINE;N-(4-hydroxyphenyl)-piperazine;DTXSID80205197;GPEOAEVZTOQXLG-UHFFFAOYSA-N;HMS1786O12;BBL036783;STK585941;AKOS001044007;AC-8984;CS-W017311;FS-3772;SY021141;AM20060673;FT-0629230;H0891;EN300-17230;A26636;F14231;1-(4-Hydroxyphenyl)piperazine, >=98.0% (NT);W-105507;Z56899148;F2158-0909;""N-(4-Hydroxyphenyl)piperazine;4-Piperazin-1-yl-phenol;4-Piperazinophenol"""	178.110613	-0.0412200000000004	positive	enammol	pluskal_enammol_5004_A3_id
FOJYVBSPOBUCMV-UHFFFAOYSA-N	FOJYVBSPOBUCMV	O=C(O)c1ccc(-c2ccco2)cc1	O=C(O)c1ccc(-c2ccco2)cc1	4-(furan-2-yl)benzoic acid	4-(furan-2-yl)benzoic acid;4-(2-furyl)benzoic Acid;35461-98-4;4-Furan-2-yl-benzoic acid;4-fur-2-ylbenzoic acid;MFCD04039073;4-(2-furanyl)benzoic acid;4-(Fur-2-yl)benzoic acid;SCHEMBL4682626;DTXSID00408683;FOJYVBSPOBUCMV-UHFFFAOYSA-N;STK035452;4-(2-furyl)benzoic acid, AldrichCPR;AKOS004113351;FS-1987;SB61593;NCGC00341570-01;BB 0222416;CS-0312617;FT-0639261;AB01332609-02;EN300-2687590;A822828;J-513736;KQF	188.047344	2.21007	missing	enammol	pluskal_enammol_5004_A3_id
JQULCCZIXYRBSE-UHFFFAOYSA-N	JQULCCZIXYRBSE	Cc1cc2c(ccc(N)c2)[nH]1	Cc1cc2c(ccc(N)c2)[nH]1	5-Amino-2-methylindole	5-Amino-2-methylindole;2-methyl-1H-indol-5-amine;7570-49-2;2-methyl-5-aminoindole;CHEMBL3358228;MFCD02093426;1H-Indol-5-amine, 2-methyl-;2-methylindole-5-amine;BIDD:GT0193;SCHEMBL397246;5-Amino-2-methyl-1H-indole;2-methyl-1H-indol-5-ylamine;2-methyl-1H-indol-5-yl amine;5-Amino-2-methylindole, 97%;DTXSID40370072;JQULCCZIXYRBSE-UHFFFAOYSA-N;BDBM50037813;AKOS002676314;PS-5524;SB14900;SDCCGMLS-0065827.P001;NCGC00336680-01;SY049115;CS-0147709;FT-0612903;FT-0619985;EN300-35694;AB01330263-02;A838492;J-509907;Z361880768	146.084398	1.19478	positive	enammol	pluskal_enammol_5004_A4_id
PHOLIFLKGONSGY-NTMALXAHSA-N	PHOLIFLKGONSGY	Cn1c(=NN)sc2ccccc21	Cn1/c(=N/N)sc2ccccc21	Besthorn's hydrazone	Besthorn's hydrazone;MBTH;2(3H)-Benzothiazolone, 3-methyl-, hydrazone;n-methyl-2-benzothiazolone hydrazone;2-Hydrazono-3-methyl-2,3-dihydrobenzo[d]thiazole;1128-67-2;(Z)-3-Methyl-2(3H)-benzothiazolone hydrazone;62082-97-7;UNII-OZ2685O88C;3-Methyl-2-benzothiazolone hydrazone;OZ2685O88C;(2Z)-2-hydrazinylidene-3-methyl-2,3-dihydro-1,3-benzothiazole;2(3H)-Benzothiazolone, 3-methyl-, hydrazone, (Z)-;(Z)-2-hydrazono-3-methyl-2,3-dihydrobenzo[d]thiazole;2(3H)-Benzothiazolone, 3-methyl-, hydrazone, (2Z)-;2-BENZOTHIAZOLONE, 3-METHYL-, HYDRAZONE;(2Z)-3-Methyl-2-benzothiazolone hydrazone;3-Methyl-2-benzothiazolinone hydrazone;Sawicki reagent;2-Benzothiazolinone, 3-methyl-, hydrazone;HMS1664P20;BBL028109;STK501261;AKOS000115549;3-methyl-2- benzothiazolinone hydrazone;AS-19992;Benzothiazol-2(3H)-one, 3-methyl-, hydrazone;A802677;3-Methyl-1,3-benzothiazol-2(3H)-one hydrazone #;2-hydrazinylidene-3-methyl-2,3-dihydro-1,3-benzothiazole;(2Z)-2-hydrazinylidene-3-methyl-2,3-dihydro-1,3-benzothiazole hydrate hydrochloride	179.051718	1.4856699999999998	positive	enammol	pluskal_enammol_5004_A4_id
GTJYCOSSMNZWMW-UHFFFAOYSA-N	GTJYCOSSMNZWMW	CSC1=NC(C)(C)CCC(C)(C)N1	CSC1=NC(C)(C)CCC(C)(C)N1	Maybridge1_000737	Maybridge1_000737;SCHEMBL11015824;CCG-235769;4,4,7,7-tetramethyl-2-(methylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine hydroiodide	200.13472	2.646000000000001	positive	enammol	pluskal_enammol_5004_A4_id
RPSYQXWYRQFUHL-UHFFFAOYSA-N	RPSYQXWYRQFUHL	C=C(NCc1cnccc1)c1ccc(Cl)cc1	C=C(NCc1cnccc1)c1ccc(Cl)cc1	Maybridge1_003540	Maybridge1_003540;Oprea1_827950;CCG-241311;SVG;[1-(4-chlorophenyl)ethenyl][(pyridin-3-yl)methyl]amine hydroiodide	244.076726	3.386080000000001	missing	enammol	pluskal_enammol_5004_A4_id
ZLYUUANOICYAAL-UHFFFAOYSA-N	ZLYUUANOICYAAL	Cc1ccc(C)n1-c1ccccc1C(=O)O	Cc1ccc(C)n1-c1ccccc1C(=O)O	2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid	2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid;92028-57-4;2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acid;2-(2,5-dimethyl-1-pyrrolyl)benzoic acid;BIM-0048144.P001;BENZOIC ACID,2-(2,5-DIMETHYL-1H-PYRROL-1-YL)-;NSC159220;CBMicro_048042;ChemDiv2_000662;Oprea1_204975;Oprea1_855346;cid_292956;CHEMBL1332168;SCHEMBL13856248;BDBM42117;DTXSID20303585;HMS1370O02;MFCD01125264;STK198446;AKOS000263212;NSC-159220;SB62437;BS-38505;BB 0217847;EU-0004564;FT-0642217;A844131;AM-879/25023001;SR-01000430238;J-505496;SR-01000430238-1;2-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid, AldrichCPR	215.094629	2.4382	missing	enammol	pluskal_enammol_5004_A4_id
SQSYNRCXIZHKAI-UHFFFAOYSA-N	SQSYNRCXIZHKAI	O=C(O)c1cc(Cl)nc(Cl)c1	O=C(O)c1cc(Cl)nc(Cl)c1	2,6-Dichloroisonicotinic acid	"2,6-Dichloroisonicotinic acid;5398-44-7;2,6-Dichloropyridine-4-carboxylic acid;2,6-Dichloro-isonicotinic acid;2,6-Dichloro-4-pyridinecarboxylic acid;4-Pyridinecarboxylic acid, 2,6-dichloro-;MFCD00234147;CHEBI:73179;Pyridine-4-carboxylic acid, 2,6-dichloro-;Enamine_005327;2,6-Dichloroisonicotinicacid;AI3-19387;SCHEMBL56204;2,6-dichloroisonicotinoic acid;CHEMBL2447891;2,6-Dichloroisonicotinic acid #;DTXSID20202286;NSC4466;HMS1409C03;NSC 4466;NSC-4466;AM9925;BBL104410;STK503779;AKOS000271120;AB05154;AC-1716;CS-W007536;HY-W007536;PS-3149;SRI-4127-04;2,6-dichloro-4-pyridine carboxylic acid;NCGC00339059-01;SY012339;A7843;D3345;FT-0610616;Pyridine-4-carboxilic acid, 2, 6-dichloro-;EN300-17194;2,6-Dichloropyridine-4-carboxylic acid, 98%;AC-907/25004488;J-400214;Q27140359;Z56899064;F8880-0154;""2,6-dichloroisonicotinic acid;2,6-DICHLORO-ISONICOTINIC ACID"";InChI=1/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11;JKP"	190.954084	2.03189	negative	enammol	pluskal_enammol_5004_A4_id
XPDSXKIDJNKIQY-UHFFFAOYSA-N	XPDSXKIDJNKIQY	C1CCC(N2CCNCC2)CC1	C1CCC(N2CCNCC2)CC1	1-Cyclohexylpiperazine	"1-Cyclohexylpiperazine;17766-28-8;1-Cyclohexyl-piperazine;N-cyclohexylpiperazine;Piperazine, 1-cyclohexyl-;MFCD00044809;CHEMBL574182;""n-cyclohexylpiperazine;1-cyclohexylpiperazine"";cyclohexylpiperazine;EINECS 241-750-0;n-cyclohexyl piperazine;1-cyclohexyl piperazine;1-cyclohexyl'piperazine;4-(1-cyclohexyl)piperazine;Oprea1_321928;SCHEMBL43171;4-(1-cyclohexyl) piperazine;AMY6044;DTXSID40170357;XPDSXKIDJNKIQY-UHFFFAOYSA-N;STR05851;BDBM50299720;STL164346;AKOS000268795;AB01995;CS-W020172;LF-0543;SB17773;SY002319;1-Cyclohexylpiperazine, >=97.0% (GC);C1783;FT-0637601;EN300-110637;P10044;A812285;J-011307;Q4545777;F2169-0412;Z335802128"	168.162649	1.2242999999999995	missing	enammol	pluskal_enammol_5004_A4_id
SFWNPLLGXKJESA-UHFFFAOYSA-N	SFWNPLLGXKJESA	N#Cc1coc2ccccc2c1=O	N#Cc1coc2ccccc2c1=O	3-Cyanochromone	3-Cyanochromone;50743-17-4;Chromone-3-carbonitrile;4-Oxo-4H-chromene-3-carbonitrile;4-oxochromene-3-carbonitrile;4-Oxo-4H-1-benzopyran-3-carbonitrile;CHEMBL3278535;MFCD00052604;3-Cyanochromone, 97%;Maybridge1_006148;Oprea1_796447;4-oxo-chromene-3-carbonitrile;FC12;SCHEMBL2525949;HMS558P10;DTXSID10334606;CHEBI:194664;4-oxo-1-benzopyran-3-carbonitrile;CCG-1738;BDBM50129065;4-Oxo-4H-chromene-3-carbonitrile #;4-oxidanylidenechromene-3-carbonitrile;AKOS015916668;LS-13735;C3075;CS-0088469;FT-0619345;D81707;EN300-412404;A828276	171.032028	2.08144	missing	enammol	pluskal_enammol_5004_A5_id
NKLZMNXWRKKVDW-UHFFFAOYSA-N	NKLZMNXWRKKVDW	COc1ccc(NCc2ccc[nH]2)cc1	COc1ccc(NCc2ccc[nH]2)cc1	4-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline	4-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline;717823-30-8;Maybridge3_002818;N-(4-Methoxyphenyl)-1H-pyrrole-2-methaneamine;HMS1439A02;AKOS009096832;IDI1_014205;4-methoxy-N-[(1H-pyrrol-2-yl)methyl]aniline	202.110613	1.7376699999999998	missing	enammol	pluskal_enammol_5004_A5_id
OAIBKSRZDOMJKZ-UHFFFAOYSA-N	OAIBKSRZDOMJKZ	O=C(O)c1ccc(Cc2cccs2)cc1	O=C(O)c1ccc(Cc2cccs2)cc1	1002727-90-3	1002727-90-3;4-[(Thiophen-2-yl)methyl]benzoic acid;4-(thiophen-2-ylmethyl)benzoic acid;4-(thien-2-ylmethyl)benzoic acid;Benzoic acid, 4-(2-thienylmethyl)-;SCHEMBL10527673;DTXSID00601899;CHEBI:195107;MS-22633;FT-0737880;4-(thien-2-ylmethyl)benzoic acid, AldrichCPR;R7T	218.040151	2.8729700000000014	missing	enammol	pluskal_enammol_5004_A5_id
TZMSYXZUNZXBOL-UHFFFAOYSA-N	TZMSYXZUNZXBOL	c1ccc2Oc3ccccc3Nc2c1	c1ccc2Oc3ccccc3Nc2c1	Phenoxazine	"Phenoxazine;10H-Phenoxazine;135-67-1;Phenazoxine;NSC 72990;C2ZWT499SG;CHEMBL276850;NSC72990;MFCD00005014;NSC-72990;EINECS 205-210-8;UNII-C2ZWT499SG;AI3-09023;5,4-oxazine;Phenoxazine, 97%;PHENOXAZINE [MI];SCHEMBL7862;BIDD:GT0035;SCHEMBL3136415;CHEBI:94057;DTXSID10159199;10H-dibenzo[b,e][1,4]oxazine;2,3:5,6-Dibenzo-1,4-oxazine;""2,3;5,6-Dibenzo-1,4-oxazine"";BDBM50012827;AKOS003368480;CS-W009171;OL10171;AS-17299;BP-20275;HY-34463;SY007779;AM20020419;FT-0603344;P0899;Phenoxazine, >=99%, purified by sublimation;EN300-218834;F14936;A847765;Q731009;J-610038;W-108260;BRD-K53595844-001-01-8;Z276157518;InChI=1/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13"	183.068414	1.84986	positive	enammol	pluskal_enammol_5004_A5_id
JZSAUQMXKHBZEO-UHFFFAOYSA-N	JZSAUQMXKHBZEO	Clc1cc(Cl)nnc1	Clc1cc(Cl)nnc1	3,5-Dichloropyridazine	3,5-Dichloropyridazine;1837-55-4;3,5-Dichloro-pyridazine;MFCD10698048;3,5-Dichlor-pyridazin;PYRIDAZINE, 3,5-DICHLORO-;SCHEMBL400310;DTXSID20601477;CHEBI:194771;JZSAUQMXKHBZEO-UHFFFAOYSA-N;BCP22319;CS-D0778;BBL103080;STL556890;AKOS006305099;AB61136;AM84639;AC-25155;AS-18922;SY019550;A4069;D4447;FT-0646966;EN300-96061;Z1198278268	147.959503	1.7833999999999997	missing	enammol	pluskal_enammol_5004_A5_id
HRVWGEKZONYEMK-UHFFFAOYSA-N	HRVWGEKZONYEMK	O=C(O)c1cc(N2CCCC2)ccc1	O=C(O)c1cc(N2CCCC2)ccc1	72548-79-9	72548-79-9;3-(pyrrolidin-1-yl)benzoic acid;3-Pyrrolidin-1-yl-benzoic acid;3-pyrrolidin-1-ylbenzoic acid;3-(1-pyrrolidinyl)benzoic acid;MLS000124101;MFCD03426724;SMR000013242;Benzoic acid, 3-(1-pyrrolidinyl)-;3-pyrrolidinobenzoic acid;ChemDiv2_002577;cid_651721;SCHEMBL1517203;3-(pyrrolidin-1-yl)benzoicacid;CHEMBL1588787;BDBM55984;DTXSID90349531;HMS1376F03;HMS2330I23;Benzoic acid,3-(1-pyrrolidinyl)-;AMY33038;XCA54879;BBL009665;STK204988;AKOS000103045;Benzoic acid, 3-(pyrrolidin-1-yl)-;AC-2828;SY003059;TS-02694;BB 0217861;CS-0155284;FT-0648048;EN300-304155;A866244;J-513098;Z57352018	191.094629	1.54968	positive	enammol	pluskal_enammol_5004_A5_id
AKFDBWIUWIWHRK-UHFFFAOYSA-N	AKFDBWIUWIWHRK	CCOC(=O)c1c(N)scc1-c1cccs1	CCOC(=O)c1c(N)scc1-c1cccs1	243669-48-9	243669-48-9;Ethyl 2-Amino-4-(2-thienyl)thiophene-3-carboxylate;ethyl 5'-amino-[2,3'-bithiophene]-4'-carboxylate;ethyl 2-amino-4-thiophen-2-ylthiophene-3-carboxylate;ethyl 5'-amino-2,3'-bithiophene-4'-carboxylate;Ethyl 5'-Amino[2,3'-Bithiophene]-4'-Carboxylate;MLS000711402;MFCD00115120;SMR000281169;5'-Amino-[2,3']bithiophenyl-4'-carboxylic acid ethyl ester;ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate;Maybridge1_003774;SCHEMBL689546;cid_718227;CHEMBL1555771;BDBM34891;HMS552D12;DTXSID30352084;AKFDBWIUWIWHRK-UHFFFAOYSA-N;HMS2635A21;HMS3363K17;[2,3'-Bithiophene]-4'-carboxylic acid, 5'-amino-, ethyl ester;CCG-43102;STK868040;AKOS000263700;TS-00811;CL-349773;2,3-DIMERCAPTO-1-PROPANOLTRIBUTYRATE;FT-0644101;EN300-04118;AB00080484-01;A817250;SR-01000633051-1;Q27467295;Z56860275;ethyl 2-azanyl-4-thiophen-2-yl-thiophene-3-carboxylate;F0825-0290;2-amino-4-(2-thienyl)thiophene-3-carboxylic acid ethyl ester;2-amino-4-thiophen-2-yl-3-thiophenecarboxylic acid ethyl ester;WGT	253.023121	2.420160000000001	positive	enammol	pluskal_enammol_5004_A5_id
MTVWIZYQYPRZGZ-UHFFFAOYSA-N	MTVWIZYQYPRZGZ	Cc1ccc(-c2nc(C(=O)O)cs2)cc1	Cc1ccc(-c2nc(C(=O)O)cs2)cc1	2-(4-methylphenyl)-1,3-thiazole-4-carboxylic Acid	2-(4-methylphenyl)-1,3-thiazole-4-carboxylic Acid;17228-99-8;2-(P-TOLYL)THIAZOLE-4-CARBOXYLIC ACID;CHEMBL1405779;Oprea1_539858;2-(4-Methylphenyl)-1,3-thiazole-4-carboxylicacid;MLS000773795;SCHEMBL3098211;HMS2708I08;2-p-Tolylthiazole-4-carboxylic acid;BDBM50469089;MFCD01936002;STL280200;AKOS001127330;2G-402S;AB10568;MO07123;SMR000364719;CS-0308870;FT-0680201;4-Thiazolecarboxylicacid,2-(4-methylphenyl)-;EN300-13726;J-506569;Q27451149;Z94599193;2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid, AldrichCPR	219.0354	2.32728	positive	enammol	pluskal_enammol_5004_A6_id
LXFGRCRCBLJJTD-UHFFFAOYSA-N	LXFGRCRCBLJJTD	CCCCC#Cc1ccc(C(=O)O)o1	CCCCC#Cc1ccc(C(=O)O)o1	5-hex-1-ynyl-2-furoic acid	5-hex-1-ynyl-2-furoic acid;845266-30-0;5-hex-1-ynylfuran-2-carboxylic acid;2-Furancarboxylic acid,5-(1-hexyn-1-yl)-;5-(hex-1-yn-1-yl)furan-2-carboxylic acid;Maybridge1_004792;HMS555B18;DTXSID90345634;LXFGRCRCBLJJTD-UHFFFAOYSA-N;5-(1-Hexynyl)-2-furoic acid #;5-HEX-1-YNYL-2-FUROICACID;CCG-49678;AKOS006282759;5-(hex-1-ynyl)furan-2-carboxylic acid;5-hex-1-ynyl-2-furoic acid, AldrichCPR;FT-0692737;J-517581;SR-01000639119-1	192.078644	2.41008	missing	enammol	pluskal_enammol_5004_A6_id
GSSLTFJARJISDG-UHFFFAOYSA-N	GSSLTFJARJISDG	O=C1CSC(c2cccs2)C1	O=C1CSC(c2cccs2)C1	108372-48-1	108372-48-1;5-(2-THIENYL)TETRAHYDROTHIOPHEN-3-ONE;5-(thiophen-2-yl)thiolan-3-one;5-thiophen-2-ylthiolan-3-one;5-(Thiophen-2-yl)dihydrothiophen-3(2H)-one;[2,2'-Bithiophen]-4(5H)-one,2,3-dihydro-;2,3-Dihydro-2,2'-bithiophen-4(5H)-one;HMS555E19;5-(Thien-2-yl)tetrahydrothiophen-3-one;Maybridge1_004859;SCHEMBL7166581;DTXSID70381217;CCG-46719;AKOS015908922;PS-4390;CS-0329693;FT-0619612;SR-01000636396-1	184.001657	2.4404900000000005	missing	enammol	pluskal_enammol_5004_A6_id
QGMFBCDNJUZQBZ-UHFFFAOYSA-N	QGMFBCDNJUZQBZ	O=C(O)c1ccc(-c2ccccc2)s1	O=C(O)c1ccc(-c2ccccc2)s1	5-Phenylthiophene-2-carboxylic acid	5-Phenylthiophene-2-carboxylic acid;19163-24-7;5-phenyl-2-thiophenecarboxylic acid;2-Thiophenecarboxylic acid, 5-phenyl-;MFCD01313432;CHEMBL3951007;JMG;Ethyl2-piperidineacetate;5-Phenyl-2-thenoic Acid;ChemDiv3_015508;AI-942/13331479;SCHEMBL1761545;DTXSID20353040;CHEBI:195051;QGMFBCDNJUZQBZ-UHFFFAOYSA-N;HMS1517A20;5-phenyl 2-thiophenecarboxylic acid;BDBM50580240;STL109990;5-phenyl-thiophene-2-carboxylic acid;AKOS000117384;AC-2736;CCG-141742;CS-W002755;NCGC00319501-01;SY002758;AM20050508;BB 0222894;FT-0600558;P2347;EN300-11192;AB01102895-03;4Z-0719;W-206415;Z57040441	204.0245	2.678570000000001	missing	enammol	pluskal_enammol_5004_A6_id
YMJSQPNVQRHZDW-UHFFFAOYSA-N	YMJSQPNVQRHZDW	NNc1cc(Cl)c(Cl)cc1	NNc1cc(Cl)c(Cl)cc1	(3,4-Dichlorophenyl)hydrazine	"(3,4-Dichlorophenyl)hydrazine;13124-18-0;3,4-Dichlorophenylhydrazine;3,4-Dichloro Phenylhydrazine;Hydrazine, (3,4-dichlorophenyl)-;3,4-dichlorophenyl-hydrazine;EINECS 236-057-5;Enamine_005385;3,4-dichlorophenyl hydrazine;SCHEMBL833283;DTXSID80156978;(3,4-Dichloro-phenyl)-hydrazine;HMS1409E17;Pyrrolidine, 1-(3-bromophenyl)-;N'-(3,4-Dichlorophenyl)hydrazine;1-(3,4-Dichlorophenyl)hydrazine #;BBL022192;STK397821;AKOS001058567;BB 0249765;HX3;(3,4-dichlorophenyl)hydrazine hydrochloride;3,4-Dichlorophenylhydrazine hydrochloride;19763-90-7;(3,4-Dichlorophenyl)hydrazine monohydrochloride;3,4-Dichlorophenylhydrazine HCl;3,4-Dichlorophenylhydrazine, HCl;""(3,4-dichlorophenyl)hydrazine;hydrochloride"";MFCD00012937;Hydrazine, (3,4-dichlorophenyl)-, hydrochloride (1:1);Hydrazine, (3,4-dichlorophenyl)-, monohydrochloride;EINECS 243-278-0;3,4-Dichlorophenyl hydrazine hydrochloride;SCHEMBL629175;DTXSID00173445;3,4-Dichlorophenyl hydrazine HCl;WIKZRYSGQPZTMM-UHFFFAOYSA-N;AKOS001475847;CS-W010482;GS-3054;SB78699;AC-22896;SY014250;3,4-dichloro phenylhydrazine hydrochloride;A4329;AM20061178;D2643;FT-0614258;EN300-17274;I10044;N-(5-Bromopyridin-3-yl)-2,2-dimethylpropionamide;(3,4-dichlorophenyl)hydrazine hydrochloric acid salt;Z56970985;3,4-Dichlorophenylhydrazine hydrochloride, technical grade, 90%"	175.990804	1.89839	missing	enammol	pluskal_enammol_5004_A6_id
GBDMODVZBPFQKI-UHFFFAOYSA-N	GBDMODVZBPFQKI	O=C1COc2c1ccc(O)c2	O=C1COc2c1ccc(O)c2	6272-26-0	6272-26-0;6-hydroxybenzofuran-3(2H)-one;6-HYDROXY-2H-BENZOFURAN-3-ONE;6-Hydroxy-2,3-dihydrobenzo[b]furan-3-one;6-Hydroxy-1-benzofuran-3(2H)-one;6-Hydroxybenzofuran-3-one;6-hydroxy-1-benzofuran-3-one;6-Hydroxy-3-coumaranone;3(2H)-Benzofuranone, 6-hydroxy-;MFCD00068174;MLS002608034;6-hydroxy-2,3-dihydro-1-benzofuran-3-one;CHEMBL1901807;6-hydroxy-3(2h)-benzofuranone;KY588;6-Hydroxy-2-hydrobenzo[b]furan-3-one;6-hydroxycoumaran-3-one;6-hydroxy-benzofuran-3-one;SCHEMBL563933;6-Hydroxy[2H]benzofuran-3-one;6-Hydroxy-3-coumaranone, 97%;DTXSID50284479;HMS1758H15;HMS3080J03;6-hydroxy-(2H)-benzofuran-3-one;AMY18334;CS-M3296;NSC37407;BBL028131;BDBM50232875;NSC 37407;NSC-37407;STK802010;AKOS000266977;AC-6907;MS-0624;SDCCGMLS-0066244.P001;2,3-Dihydro-6-hydroxy-3-oxobenzofuran;6-Hydroxy-1-benzofuran-3(2H)-one #;6-Hydroxy-3-oxo-2,3-Dihydrobenzofuran;BP-10116;SMR000019984;SY019039;FT-0621162;H1511;EN300-15034;VU0421902-2;J-518780;F3139-1211;Z111875098	150.031694	-0.01223	negative	enammol	pluskal_enammol_5004_A6_id
RBMUAGDCCJDQLE-UHFFFAOYSA-N	RBMUAGDCCJDQLE	CC1CCC(C(C)C)C(N)C1	CC1CCC(C(C)C)C(N)C1	2-Isopropyl-5-methylcyclohexanamine	2-Isopropyl-5-methylcyclohexanamine;21411-81-4;Menthylamine;Neomenthylamine;5-methyl-2-(propan-2-yl)cyclohexan-1-amine;5-methyl-2-propan-2-ylcyclohexan-1-amine;ZRS6GYG67V;L-MENTHYLAMINE, TECH. 85;2-(Isopropyl)-5-methylcyclohexylamine;NSC-243755;(1R, 2R, 5S)-NEOMENTHYL AMINE;51743-63-6;menthylamin;(1R-(1alpha,2beta,5alpha))-2-(Isopropyl)-5-methylcyclohexylamine;EINECS 218-693-5;NoName_3716;Maybridge3_000691;UNII-ZRS6GYG67V;Cyclohexanamine, 5-methyl-2-(1-methylethyl)-;(1R,2R,5S)-Neomenthylamine;SCHEMBL1659593;DTXSID20903120;2-Isopropyl-5-methylcyclohexylamine;NSC 7325;EINECS 244-377-1;MFCD00038549;NSC243755;2-Isopropyl-5-methylcyclohexanamine #;AKOS000133718;AKOS016900963;NSC 243755;SB31034;SB37452;SB45643;IDI1_012078;7231-40-5;5-Methyl-2-(1-methylethyl)cyclohexanamine;FT-0612710;FT-0679680;FT-0771282;EN300-37524;J-010529;Z239626690;5-methyl-2-(propan-2-yl)cyclohexan-1-amine hydrochloride	155.1674	2.405900000000001	positive	enammol	pluskal_enammol_5004_A7_id
JIMZKZWNBXHIEA-UHFFFAOYSA-N	JIMZKZWNBXHIEA	CSc1nsc(SC)n1	CSc1nsc(SC)n1	bis(methylsulfanyl)-1,2,4-thiadiazole	bis(methylsulfanyl)-1,2,4-thiadiazole;41218-42-2;3,5-bis(methylthio)-1,2,4-thiadiazole;3,5-bis(methylsulfanyl)-1,2,4-thiadiazole;C4H6N2S3;SCHEMBL16190137;AKOS033183707;EN300-31127;Z319214998	177.969311	1.76588	missing	enammol	pluskal_enammol_5004_A7_id
BHTFXVVHBHJIPJ-UHFFFAOYSA-N	BHTFXVVHBHJIPJ	CSC1=NCCN1Cc1ccccc1	CSC1=NCCN1Cc1ccccc1	Maybridge4_000771	"Maybridge4_000771;CCG-244157;IDI1_031353;BRD-K12075869-005-02-0;1-benzyl-2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydroiodide;550347-66-5;1-benzyl-2-(methylthio)-4,5-dihydro-1H-imidazole hydroiodide;""1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole;hydroiodide"";CHEBI:194629;""1-benzyl-2-methylsulanyl-4,5-dihydroimidazole;hydroiodide"""	206.087769	2.1664900000000005	positive	enammol	pluskal_enammol_5004_A7_id
ZASUJVQPFQRFPQ-UHFFFAOYSA-N	ZASUJVQPFQRFPQ	O=C(O)c1ccc(-c2ccco2)s1	O=C(O)c1ccc(-c2ccco2)s1	868755-62-8	868755-62-8;5-(furan-2-yl)thiophene-2-carboxylic acid;5-(2-furyl)thiophene-2-carboxylic Acid;2-Thiophenecarboxylicacid, 5-(2-furanyl)-;5-Fur-2-ylthiophene-2-carboxylic acid;SCHEMBL6247606;DTXSID20366014;CHEBI:194790;MFCD05885497;AKOS002666081;5-(2-Furyl)-2-thiophenecarboxylic acid;MS-22355;5-(uran-2-yl)thiophene-2-carboxylic acid;CS-0222125;FT-0692611;EN300-110443;Z361925696	194.003765	2.2715700000000005	missing	enammol	pluskal_enammol_5004_A7_id
ISEFROSMDUZELK-UHFFFAOYSA-N	ISEFROSMDUZELK	Cc1ccc(C)n1-c1c(C(=O)O)scc1	Cc1ccc(C)n1-c1c(C(=O)O)scc1	3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid	3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid;477888-48-5;Pyrrothiogatain;CHEMBL4876336;3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic Acid;3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thiophenecarboxylic acid;Oprea1_183759;HMS1662N17;BDBM50578097;MFCD00100444;AKOS000138297;CS-0145035;EN300-51104;2R-0045;Z245326682;3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylicacid	221.05105	2.4997	positive	enammol	pluskal_enammol_5004_A7_id
RQVVFGRDMHDHNI-UHFFFAOYSA-N	RQVVFGRDMHDHNI	O=C(O)c1cccc(-c2ccco2)c1	O=C(O)c1cccc(-c2ccco2)c1	3-(furan-2-yl)benzoic acid	3-(furan-2-yl)benzoic acid;35461-99-5;3-(2-furyl)benzoic Acid;3-Furan-2-yl-benzoic acid;3-fur-2-ylbenzoic acid;CHEMBL5219161;MFCD02690979;Benzoic acid, 3-(2-furanyl)-;3-(furan-2-yl)benzoicacid;3-(Fur-2-yl)benzoic acid;Oprea1_256261;Oprea1_369042;SCHEMBL941410;3-(2-FURYL)BENZOICACID;DTXSID30407689;RQVVFGRDMHDHNI-UHFFFAOYSA-N;BDBM50607378;STK011653;3-(2-furyl)benzoic acid, AldrichCPR;AKOS004119290;PS-5902;SB60913;BB 0222415;CS-0156956;FT-0736592;C74827;EN300-8574619;A924192;Z57085005	188.047344	2.21007	missing	enammol	pluskal_enammol_5004_A7_id
VZLAAWUSRTYBGI-UHFFFAOYSA-N	VZLAAWUSRTYBGI	O=C(O)c1ccc(-c2ccc(Br)cc2)s1	O=C(O)c1ccc(-c2ccc(Br)cc2)s1	5-(4-bromophenyl)thiophene-2-carboxylic acid	5-(4-bromophenyl)thiophene-2-carboxylic acid;40133-13-9;C11H7BrO2S;DTXSID50488930;BBL021903;MFCD07375953;STK894620;AKOS002676521;NCGC00336401-01;AS-47629;5-(4-bromophenyl)thiophene-2-carboxylicacid;CS-0205897;EN300-39306;F14716;AB01331213-02;Z361925594	281.935013	3.4410700000000007	missing	enammol	pluskal_enammol_5004_A8_id
KKXLQCXBVYONKC-VCHYOVAHSA-N	KKXLQCXBVYONKC	CCOC(=O)c1c(N=Cc2ccccc2O)sc2c1CCC2	CCOC(=O)c1c(/N=C/c2ccccc2O)sc2c1CCC2	SMR000211877	SMR000211877;MLS000587852;CHEMBL3196170;HMS1447A02;STK730425;AKOS003670348;CCG-245334;IDI1_017021;2-{[1-(2-Hydroxy-phenyl)-meth-(E)-ylidene]-amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester;ethyl 2-{[(E)-(2-hydroxyphenyl)methylidene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(E)-[(2-hydroxyphenyl)methylidene]amino]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate	315.092914	2.807840000000001	missing	enammol	pluskal_enammol_5004_A8_id
DRECSUVFISSLIO-UHFFFAOYSA-N	DRECSUVFISSLIO	c1coc(-c2ncn[nH]2)c1	c1coc(-c2ncn[nH]2)c1	3-(2-Furyl)-1H-1,2,4-triazole	3-(2-Furyl)-1H-1,2,4-triazole;23195-65-5;3-(2-furyl)-4H-1,2,4-triazole;3-(Furan-2-yl)-4H-1,2,4-triazole;MFCD20502733;3-(furan-2-yl)-1H-1,2,4-triazole;5-(furan-2-yl)-1H-1,2,4-triazole;SCHEMBL3180547;STL432349;AKOS005188413;AKOS027426829;CCG-321473;5-(2-Furanyl)-1H-1,2,4-triazole;LS-05994;SY092496;CS-0209668	135.043262	0.68468	positive	enammol	pluskal_enammol_5004_A8_id
VFHLUIPGMFDAEG-UHFFFAOYSA-N	VFHLUIPGMFDAEG	CSc1n[nH]c(-c2c(Cl)cc(Cl)cc2)n1	CSc1n[nH]c(-c2c(Cl)cc(Cl)cc2)n1	STL481202	STL481202;AKOS000407381;3-(2,4-dichlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole	258.973774	3.012370000000001	both	enammol	pluskal_enammol_5004_A8_id
YCZZNGRKFVBLDL-UHFFFAOYSA-N	YCZZNGRKFVBLDL	COc1ccccc1C=C(C#N)C#N	COc1ccccc1C=C(C#N)C#N	2834-10-8	2834-10-8;2-[(2-methoxyphenyl)methylidene]propanedinitrile;2-Methoxybenzylidenemalononitrile;2-(2-Methoxybenzylidene)malononitrile;(2-methoxybenzylidene)propanedinitrile;NSC637328;MALONONITRILE, (o-METHOXYBENZYLIDENE)-;dicyanovinyl-anisole;BRN 2092995;Maybridge1_007164;SCHEMBL1532464;HMS561N14;DTXSID60182578;YCZZNGRKFVBLDL-UHFFFAOYSA-N;(2-methoxybenzylidene)malononitrile;MFCD00175265;STL139249;AKOS001586927;NSC-637328;2-(2-methoxy-benzylidene)-malononitrile;[(2-Methoxyphenyl)methylene]propanedinitrile;2-[(2-methoxyphenyl)methylene]propanedinitrile;1-CYANO-2-(2-METHOXYPHENYL)VINYL CYANIDE;2-10-00-00361 (Beilstein Handbook Reference);F0192-0853	184.063663	1.6086399999999998	missing	enammol	pluskal_enammol_5004_A8_id
OENAVOGIKPEVCP-UHFFFAOYSA-N	OENAVOGIKPEVCP	CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1	CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1	5-benzyl-6-methyl-2-methylsulfanyl-1H-pyrimidin-4-one	5-benzyl-6-methyl-2-methylsulfanyl-1H-pyrimidin-4-one;5-benzyl-6-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one;5-Benzyl-6-methyl-2-(methylthio)pyrimidin-4-ol;54855-88-8;5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one;MLS000673728;CHEMBL1882371;SCHEMBL10857015;OENAVOGIKPEVCP-UHFFFAOYSA-N;HMS2661F23;MFCD02349338;AKOS016352756;CCG-144346;NS-03573;SMR000298256;5-benzyl-6-methyl-2-methylthio4-pyrimidone;CS-0367074;5-benzyl-6-methyl-2-methylthio-4-pyrimidone;5-benzyl-6-methyl-2-(methylthio)-4(3H)-pyrimidinone	246.082684	3.018770000000001	both	enammol	pluskal_enammol_5004_A8_id
KQWAZLUOYYQTIE-UHFFFAOYSA-N	KQWAZLUOYYQTIE	CCOC(=O)c1noc(-c2ccco2)c1	CCOC(=O)c1noc(-c2ccco2)c1	ethyl 5-(2-furyl)isoxazole-3-carboxylate	ethyl 5-(2-furyl)isoxazole-3-carboxylate;33545-40-3;Ethyl 5-(furan-2-yl)isoxazole-3-carboxylate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;5-furan-2-yl-isoxazole-3-carboxylic acid ethyl ester;SCHEMBL1179214;DTXSID50427809;BBL021590;MFCD06797477;STK894303;AKOS003672835;SB61976;s11907;Ethyl 5-fur-2-ylisoxazole-3-carboxylate;TS-00381;CS-0206504;FT-0737241;Ethyl 5-(2-furyl)-1,2-oxazole-3-carboxylate;A875258;ETHYL 5-(2-FURYL)-3-ISOXAZOLECARBOXYLATE;J-521062	207.053158	1.67657	missing	enammol	pluskal_enammol_5004_A8_id
FBIKSVALROQWIY-UHFFFAOYSA-N	FBIKSVALROQWIY	Brc1ccc(-c2ccco2)cc1	Brc1ccc(-c2ccco2)cc1	2-(4-bromophenyl)furan	2-(4-bromophenyl)furan;14297-34-8;4-Bromo-(2-furyl)benzene;2-(4-Bromophenyl)-furan;2(4-bromophenyl)furan;2-(p-bromophenyl)furan;2-(4-Bromo-phenyl)-furan;SCHEMBL4133372;DTXSID90460912;FBIKSVALROQWIY-UHFFFAOYSA-N;MFCD07775614;AKOS000280412;MS-22265;CS-0318531;FT-0656120;A807992;W-205584	221.968027	3.329080000000001	missing	enammol	pluskal_enammol_5004_A8_id
CRUJHLHRJSNZIU-UHFFFAOYSA-N	CRUJHLHRJSNZIU	N#CC(C#N)=Cc1ccco1	N#CC(C#N)=Cc1ccco1	3237-22-7	3237-22-7;Furfurylidenemalononitrile;(2-Furanylmethylene)malononitrile;2-(Furan-2-ylmethylene)malononitrile;2-(furan-2-ylmethylidene)propanedinitrile;MALONONITRILE, FURFURYLIDENE-;Furfural-malonitril;2-Furfurylidenemalononitrile;1,1-Dicyano-2-(2-furyl)ethylene;F 2375;L7FT4U2XXU;Propanedinitrile, (2-furanylmethylene)-;NSC-1333;(furan-2-ylmethylidene)propanedinitrile;Furfural-malonitril [German];RGW 904;NSC 1333;2-(2-Furylmethylene)malononitrile;Tyrphostin deriv. 8;UNII-L7FT4U2XXU;1.1-dicyano-2-furylethene;BDBM4278;CHEMBL300341;SCHEMBL3006584;DTXSID90186084;NSC1333;RGW-904;2-(2-furylmethylidene)malononitrile;(2-Furanylmethylene)propanedinitrile;2-(2-Furylmethylene)malononitrile #;BBL025714;MFCD00137623;STL377839;AKOS000406017;2-(2-Furanylmethylene)propanedinitrile;2-(furan-2-yl-methylene)-propanedinitrile;Propanedinitrile, 2-(2-furanylmethylene)-;1-CYANO-2-(2-FURYL)VINYL CYANIDE;2-[(furan-2-yl)methylidene]propanedinitrile;CS-0320392;FT-0604626;7K-021;F-2375;J-018718;InChI=1/C8H4N2O/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4	144.032363	1.65545	missing	enammol	pluskal_enammol_5004_A9_id
NYWKSQNSTUJKOQ-UHFFFAOYSA-N	NYWKSQNSTUJKOQ	Cc1ccccc1-n1ncc2c1ncn1nc(-c3ccco3)nc21	Cc1ccccc1-n1ncc2c1ncn1nc(-c3ccco3)nc21	879569-30-9	879569-30-9;2-(furan-2-yl)-7-(o-tolyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine;4-(furan-2-yl)-10-(2-methylphenyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaene;STK849614;AKOS001423733;F3329-0145;Z295463206;2-(furan-2-yl)-7-(2-methylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine;4-(furan-2-yl)-10-(2-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;4-(furan-2-yl)-10-(2-methylphenyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2,4,7,11-pentaene	316.107259	1.76425	missing	enammol	pluskal_enammol_5004_A9_id
YNKJZULRDBGWPX-UHFFFAOYSA-N	YNKJZULRDBGWPX	O=C(c1coc(=O)cc1)N1CCOCC1	O=C(c1coc(=O)cc1)N1CCOCC1	5-(morpholine-4-carbonyl)pyran-2-one	5-(morpholine-4-carbonyl)pyran-2-one;MLS000078341;5-[4-morpholinyl(oxo)methyl]-2-pyranone;SMR000040314;cid_659329;SCHEMBL3418243;CHEMBL1358848;BDBM53517;CHEBI:107625;HMS2188K10;5-morpholin-4-ylcarbonylpyran-2-one;STK530628;AKOS005463330;NCGC00020575-01;NCGC00020575-02;5-(morpholin-4-ylcarbonyl)-2H-pyran-2-one;Q27185950;5-(morpholine-4-carbonyl)-2H-pyran-2-one	209.068808	0.95738	missing	enammol	pluskal_enammol_5004_A9_id
UFQVSHVGMZVZIN-UHFFFAOYSA-N	UFQVSHVGMZVZIN	CSc1nc2c(c3c(CCCC3)s2)c(=S)[nH]1	CSc1nc2c(c3c(CCCC3)s2)c(=S)[nH]1	672895-13-5	672895-13-5;2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-thione;2-(Methylthio)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4(3H)-thione;CHEMBL1240589;STK720823;STK846724;AKOS005529682;AKOS005627336;2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrosulfide;2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol;2-methylsulfanyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidine-4-thione;5-(methylsulfanyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),5-triene-3-thione	268.016261	3.308740000000002	both	enammol	pluskal_enammol_5004_A9_id
ZBSZIRBJORCNGH-UHFFFAOYSA-N	ZBSZIRBJORCNGH	CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1	CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1	Oprea1_029670	Oprea1_029670;Oprea1_358971;Oprea1_466239;MLS000036652;SCHEMBL5474022;CHEMBL1700059;HMS2501F11;STK983825;AKOS000558286;AKOS022092262;NCGC00019658-01;NCGC00019658-02;SMR000057985;5-benzyl-2-(methylsulfanyl)pyrimidine-4,6-diol	248.061949	2.00825	both	enammol	pluskal_enammol_5004_A9_id
AWHGOBQSVGUFPR-UHFFFAOYSA-N	AWHGOBQSVGUFPR	Cc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1	Cc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1	6-(2-furyl)-3-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	6-(2-furyl)-3-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;6-(furan-2-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;573973-89-4;STK845393;AKOS001852042;CCG-144492;AP-501/41329079;6-(furan-2-yl)-3-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	282.057532	2.3922600000000003	positive	enammol	pluskal_enammol_5004_A9_id
NRRCYQZPZNDJER-UHFFFAOYSA-N	NRRCYQZPZNDJER	Cc1ccc(-c2cc(O)ccc2)cc1	Cc1ccc(-c2cc(O)ccc2)cc1	3-(4-methylphenyl)phenol	3-(4-methylphenyl)phenol;486455-30-5;4'-Methyl-[1,1'-biphenyl]-3-ol;4'-methylbiphenyl-3-ol;4'-Methyl[1,1'-biphenyl]-3-ol;SCHEMBL2859443;DTXSID30435604;NRRCYQZPZNDJER-UHFFFAOYSA-N;MFCD06802317;AKOS002679545;AS-3219;BB 0223380;CS-0209533	184.088815	2.47048	missing	enammol	pluskal_enammol_5004_A9_id
YQTIZEZABLIGPW-UHFFFAOYSA-N	YQTIZEZABLIGPW	Brc1cccc(-c2ccco2)c1	Brc1cccc(-c2ccco2)c1	2-(3-bromophenyl)furan	2-(3-bromophenyl)furan;85553-51-1;SCHEMBL333913;DTXSID10442457;YQTIZEZABLIGPW-UHFFFAOYSA-N;MFCD07775615;AKOS024093746;MS-22308;FT-0734770	221.968027	3.329080000000001	missing	enammol	pluskal_enammol_5004_A9_id
XLZCFFIHBLSZQB-UHFFFAOYSA-N	XLZCFFIHBLSZQB	Cc1ccc(-c2csc(C(=O)O)c2-n2cccc2)cc1	Cc1ccc(-c2csc(C(=O)O)c2-n2cccc2)cc1	4-(4-methylphenyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid	['4-(4-methylphenyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid', '1803608-58-3', '4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylic acid', 'AKOS033777709', 'EN300-215611', 'Z2108860274', '4-(4-methylphenyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylicacid', '4-(4-methylphenyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid', '4-(4-methylphenyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid', None]	283.0667	3.5329700000000024	negative	enammol	pluskal_enammol_5004_A10_id
HWFUJODZTCLNCE-UHFFFAOYSA-N	HWFUJODZTCLNCE	O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1	O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1	MLS000771451	['MLS000771451', 'CHEMBL1563231', 'HMS2673D04', 'AKOS033560745', 'SMR000376794', 'SR-01000061696', 'SR-01000061696-1', 'Z17107437', 'N-benzyl-2-{2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl}acetamide', 'MLS000771451', 'N-benzyl-2-{2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl}acetamide', None]	319.099062	0.6755899999999997	both	enammol	pluskal_enammol_5004_A10_id
AHLHZSCENKUUSF-UHFFFAOYSA-N	AHLHZSCENKUUSF	COc1ccccc1-c1coc2c(ccc(O)c2)c1=O	COc1ccccc1-c1coc2c(ccc(O)c2)c1=O	7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one	"7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one;63909-40-0;7-hydroxy-3-(2-methoxyphenyl)chromen-4-one;7-hydroxy-2'-methoxyisoflavone;KBio2_001215;Spectrum_000735;SpecPlus_000115;Spectrum2_000598;Spectrum3_000688;Spectrum4_001613;Spectrum5_000365;Oprea1_731203;BSPBio_002415;KBioGR_001985;KBioSS_001215;SPECTRUM201309;DivK1c_006211;SCHEMBL234467;SPBio_000476;CHEMBL575073;KBio1_001155;KBio2_003783;KBio2_006351;KBio3_001635;DTXSID80419858;AHLHZSCENKUUSF-UHFFFAOYSA-N;CHEBI:108602;BBL034746;CCG-39150;MFCD00205542;STK888282;AKOS000270914;""7-HYDROXY-2;-METHOXYISOFLAVONE"";NCGC00095822-01;NCGC00095822-02;NCGC00095822-03;NCGC00178663-01;PD002190;VS-12657;CS-0188394;EN300-37034;7-hydroxy-3-(2-methoxy-phenyl)-chromen-4-one;E84479;AB00052652-03;7-hydroxy-3-(2-methoxyphenyl)-1-benzopyran-4-one;BRD-K09203354-001-02-4;Q27187523;Z57921784;F0850-4769"	268.073559	2.3408300000000004	both	enammol	pluskal_enammol_5004_A10_id
GNWTWXOZRSBCOZ-UHFFFAOYSA-N	GNWTWXOZRSBCOZ	O=C(O)c1ccccc1-n1cccc1	O=C(O)c1ccccc1-n1cccc1	2-(1H-pyrrol-1-yl)benzoic acid	"2-(1H-pyrrol-1-yl)benzoic acid;10333-68-3;2-pyrrol-1-ylbenzoic acid;2-(1-Pyrrolyl)Benzoic Acid;2-pyrrol-1-yl-benzoic acid;2-(Pyrrol-1-yl)benzoic acid;MFCD00051645;60Q;CDS1_000389;Maybridge1_002677;1-(o-carboxyphenyl)pyrrole;N-(2-Carboxyphenyl)pyrrole;1H-pyrrol-1-ylbenzoic acid;Oprea1_291568;DivK1c_001429;SCHEMBL228778;F1924-0003;CHEMBL4227737;2-(1H-pyrrol-1-yl)benzoicacid;HMS549B15;DTXSID40352515;GNWTWXOZRSBCOZ-UHFFFAOYSA-N;KUC107417N;AMY27239;BBL009661;STK698487;Benzoic acid,2-(1H-pyrrol-1-yl)-;AKOS000101210;FG-0415;KSC-20-087;SB30295;NCGC00335497-01;FT-0605507;EN300-69177;D96007;AB01327753-02;A896499;W-200695;Q27456146;Z111423558;""2-(1-Pyrrolyl)benzoic acid; 2-(1H-Pyrrol-1-yl)benzoic acid"""	187.063329	1.93078	missing	enammol	pluskal_enammol_5004_A10_id
HIOOQWNERNJXSZ-PTNGSMBKSA-N	HIOOQWNERNJXSZ	NC(=S)NN=C1CCCCC1c1ccccn1	NC(=S)N/N=C1/CCCCC1c1ccccn1	[(Z)-(2-pyridin-2-ylcyclohexylidene)amino]thiourea	[(Z)-(2-pyridin-2-ylcyclohexylidene)amino]thiourea;Pyridine, 2-[2-[(Z)-2-(aminocarbonothioyl)hydrazono]cyclohexyl]-;380353-34-4;2-pyridin-2-ylcyclohexanone thiosemicarbazone;HIOOQWNERNJXSZ-PTNGSMBKSA-N;STK842492;AKOS000267939;AKOS016038841;NCGC00336090-01;AB01328521-02;AF-399/25108008;SR-01000081600;SR-01000081600-1;{[(1Z)-2-(PYRIDIN-2-YL)CYCLOHEXYLIDENE]AMINO}THIOUREA;(2Z)-2-[2-(pyridin-2-yl)cyclohexylidene]hydrazinecarbothioamide	248.109568	1.87369	missing	enammol	pluskal_enammol_5004_A10_id
GCXNJAXHHFZVIM-UHFFFAOYSA-N	GCXNJAXHHFZVIM	c1ccc(-c2ccco2)cc1	c1ccc(-c2ccco2)cc1	2-phenylfuran	2-phenylfuran;17113-33-6;2-Phenyl-furan;Furan, phenyl-;Furan, 2-phenyl-;Furan,2-phenyl-;SCHEMBL162083;GCXNJAXHHFZVIM-UHFFFAOYSA-;DTXSID00333986;GCXNJAXHHFZVIM-UHFFFAOYSA-N;MFCD00234628;AKOS006273368;SB61249;AC-18802;AS-77203;CS-0147261;FT-0601934;A881951;InChI=1/C10H8O/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8H	144.057515	2.56658	missing	enammol	pluskal_enammol_5004_A10_id
YOFXYDVYMHOXSY-UHFFFAOYSA-N	YOFXYDVYMHOXSY	O=C(O)c1ccc(-c2ccc(F)cc2)s1	O=C(O)c1ccc(-c2ccc(F)cc2)s1	5-(4-Fluorophenyl)thiophene-2-carboxylic acid	5-(4-Fluorophenyl)thiophene-2-carboxylic acid;115933-30-7;5-(4-Fluorophenyl)-2-thiophenecarboxylic acid;2-Thiophenecarboxylic acid, 5-(4-fluorophenyl)-;2-Carboxy-5-(4-fluorophenyl)thiophene;5-(4-Fluoro-phenyl)-thiophene-2-carboxylicacid;SCHEMBL422509;DTXSID90365433;YOFXYDVYMHOXSY-UHFFFAOYSA-N;HMS1767B16;BBL021921;MFCD01316570;STK894638;AKOS000352543;6H-333S;BB 0222900;CS-0204623;F1073;FT-0680500;5-(4-fluorophenyl)thiophen-2-carboxylic acid;EN300-12329;T71615;AB00731286-01;J-003340;J-516252;5-(4-Fluorophenyl)thiophene-2-carboxylic acid, 97%;Z85931877	222.015079	2.817670000000001	missing	enammol	pluskal_enammol_5004_A10_id
NUZWQKDXTFZYAX-UHFFFAOYSA-N	NUZWQKDXTFZYAX	O=C(O)c1ccc(-c2cscc2)s1	O=C(O)c1ccc(-c2cscc2)s1	60141-31-3	60141-31-3;5-(3-thienyl)thiophene-2-carboxylic acid;[2,3'-bithiophene]-5-carboxylic acid;5-thiophen-3-ylthiophene-2-carboxylic Acid;2,3'-bithiophene-5-carboxylic acid;5-(thiophen-3-yl)thiophene-2-carboxylic acid;SCHEMBL3352074;DTXSID60366013;MFCD05885496;AKOS002666070;[2,3']Bithiophenyl-5-carboxylic acid;5-(3-thienyl)-2-thiophenecarboxylic acid;CS-0268530;FT-0640664;EN300-237578;F21152;4Z-0715;A832611;J-502732;F1956-0002	209.980921	2.740070000000001	missing	enammol	pluskal_enammol_5004_A10_id
WCCVJYNVDRGOFM-UHFFFAOYSA-N	WCCVJYNVDRGOFM	Cc1ccc(-c2noc(-c3ccc(C)cc3)c2)cc1	Cc1ccc(-c2noc(-c3ccc(C)cc3)c2)cc1	3,5-bis(4-methylphenyl)isoxazole	3,5-bis(4-methylphenyl)isoxazole;SCHEMBL19598795;STL181669;AKOS004090330;3,5-bis(4-methylphenyl)-1,2-oxazole	249.115364	3.7559800000000014	positive	enammol	pluskal_enammol_5004_A11_id
SFNOIVQCMOVNJN-UHFFFAOYSA-N	SFNOIVQCMOVNJN	CSc1nc(=O)c2c([nH]1)-c1ccccc1CC21CCCC1	CSc1nc(=O)c2c([nH]1)-c1ccccc1CC21CCCC1	Oprea1_438167	Oprea1_438167;2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one;Oprea1_719808;CCG-16376;STK386471;AKOS000509988;AB00094911-01;SR-01000428967;SR-01000428967-1;2-(methylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one	298.113984	3.8291400000000015	both	enammol	pluskal_enammol_5004_A11_id
ZVATXWRKQXEUDH-UHFFFAOYSA-N	ZVATXWRKQXEUDH	Cc1nn(CCC(=O)N2CCc3ccccc32)c(C)c1	Cc1nn(CCC(=O)N2CCc3ccccc32)c(C)c1	MLS001096384	MLS001096384;CHEMBL1339525;HMS2953F19;AKOS002033083;SMR000630738;Z278053486;1-(2,3-DIHYDRO-1H-INDOL-1-YL)-3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PROPAN-1-ONE	269.152812	1.9346	positive	enammol	pluskal_enammol_5004_A11_id
BRMLGFHUJIEPJR-UHFFFAOYSA-N	BRMLGFHUJIEPJR	CCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(N(C)C)cc1	CCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(N(C)C)cc1	ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-(methylsulfanyl)-1,4-dihydropyrimidine-5-carboxylate	ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-(methylsulfanyl)-1,4-dihydropyrimidine-5-carboxylate	333.151098	2.5176800000000013	positive	enammol	pluskal_enammol_5004_A11_id
UERAPMXGCDWZPD-UHFFFAOYSA-N	UERAPMXGCDWZPD	c1coc(-c2ccc(-c3ccco3)cc2)c1	c1coc(-c2ccc(-c3ccco3)cc2)c1	1,4-Di(furan-2-yl)benzene	1,4-Di(furan-2-yl)benzene;34121-64-7;1,4-Di(2-furyl)benzene;2-[4-(FURAN-2-YL)PHENYL]FURAN;SCHEMBL394300;YSZC1505;UERAPMXGCDWZPD-UHFFFAOYSA-N;2-(4-Furan-2-yl-phenyl)-furan;AKOS000280582;BS-44829;CS-0170453;F76977	210.06808	3.4465600000000016	missing	enammol	pluskal_enammol_5004_A11_id
XGIGXIYECKQRIE-UHFFFAOYSA-N	XGIGXIYECKQRIE	CSC1=NCN(C(C)(C)C)CN1	CSC1=NCN(C(C)(C)C)CN1	Maybridge1_003664	"Maybridge1_003664;CCG-242298;3-tert-butyl-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine hydrobromide;1174907-51-7;3-(tert-butyl)-6-(methylthio)-1,2,3,4-tetrahydro-1,3,5-triazine hydrobromide;CCG-47967;SR-01000637545-1;""3-tert-butyl-6-methylsulfanyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide"""	187.114319	1.3241	missing	enammol	pluskal_enammol_5004_A11_id
WAVNYPVYNSIHNC-UHFFFAOYSA-N	WAVNYPVYNSIHNC	N#CC(C#N)=Cc1ccccc1	N#CC(C#N)=Cc1ccccc1	Benzylidenemalononitrile	Benzylidenemalononitrile;2-Benzylidenemalononitrile;2700-22-3;Benzalmalononitrile;Benzylidenemalonodinitrile;alpha-Cyanocinnamonitrile;Benzylidene malononitrile;MALONONITRILE, BENZYLIDENE-;2-benzylidenepropanedinitrile;Benzal-malonitril;beta,beta-Dicyanostyrene;2,2-Dicyano-1-phenylethylene;2-Phenyl-1,1-dicyanoethylene;Propanedinitrile, (phenylmethylene)-;beta,beta-Styrenedicarbonitrile;NSC 490;2-Benzylidene-malononitrile;2-(phenylmethylidene)propanedinitrile;AI3-19689;F 2370;.alpha.-Cyanocinnamonitrile;.beta.,.beta.-Dicyanostyrene;2HQB24UJ25;NSC-490;Propanedinitrile, 2-(phenylmethylene)-;Benzal-malonitril [German];benzylidenepropanedinitrile;EINECS 220-283-6;TL 237;Benzalmalonitrile;2-(phenylmethylene)Propanedinitrile;benzylidenemalonitrile;I+/--Cyanocinnamonitrile;WLN: NCYCN&1R;Malonodinitrile, benzylidene;UNII-2HQB24UJ25;2-Benzylidenemalononitrile #;SCHEMBL60843;(Phenylmethylene)malononitrile;1,1-Dicyano-2-phenylethene;2-Phenyl-1,1-dicyanoethene;2-benzylidene-propanedinitrile;2-Cyano-3-phenylacrylonitrile;Benzylidenemalononitrile, 98%;1,1-Dicyano-2-phenylethylene;NSC490;(Phenylmethylene)propanedinitrile;WAVNYPVYNSIHNC-UHFFFAOYSA-;DTXSID10181490;HMS1787C07;.beta.,.beta.-Styrenedicarbonitrile;MFCD00001855;STL139251;1-CYANO-2-PHENYLVINYL CYANIDE;AKOS001012099;AS-58817;A5283;B0947;CS-0186558;FT-0622851;D88718;J-016644;Z44299997;F6782-3634;InChI=1/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H	154.053098	2.06245	missing	enammol	pluskal_enammol_5004_A11_id
XWUUKZWECVYABW-UHFFFAOYSA-N	XWUUKZWECVYABW	COC(=O)c1ccccc1-n1c(C)ccc1C	COC(=O)c1ccccc1-n1c(C)ccc1C	83935-44-8	83935-44-8;Methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate;Methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)-benzenecarboxylate;methyl 2-(2,5-dimethylpyrrol-1-yl)benzoate;Methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylate;CHEMBL4558024;SCHEMBL15714477;DTXSID30376922;MFCD01125269;AKOS000285938;SB62385;FT-0679986;Methyl2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate;10Y-0826;J-521805	229.110279	2.5266	missing	enammol	pluskal_enammol_5004_A11_id
UPJXJUMMLBLTDO-UHFFFAOYSA-N	UPJXJUMMLBLTDO	Cc1cc(C(=O)O)c(-n2c(C)ccc2C)cc1	Cc1cc(C(=O)O)c(-n2c(C)ccc2C)cc1	2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoic acid	['2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoic acid', '1036441-42-5', '2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid', 'AKOS009162713', 'CS-0252145', 'EN300-59122', 'G20285', '2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoicacid', 'Z316093898', '2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoic acid', '2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoic acid', None]	229.110279	2.691910000000001	positive	enammol	pluskal_enammol_5004_A12_id
SCTWJUJOAKJBMF-UHFFFAOYSA-N	SCTWJUJOAKJBMF	Clc1ccccc1-n1ncc2c1ncn1nc(-c3ccco3)nc21	Clc1ccccc1-n1ncc2c1ncn1nc(-c3ccco3)nc21	900270-47-5	900270-47-5;7-(2-chlorophenyl)-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine;10-(2-chlorophenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaene;10-(2-chlorophenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;SCHEMBL4758527;STK849803;AKOS001443165;UPCMLD0ENAT5982400:001;VU0611032-1;F3329-0323;Z285749016;10-(2-chlorophenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2,4,7,11-pentaene	336.052637	2.16394	positive	enammol	pluskal_enammol_5004_A12_id
SPTSXIQDHMOIOD-UHFFFAOYSA-N	SPTSXIQDHMOIOD	CSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1	CSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1	MLS000063839	MLS000063839;CHEMBL1419360;HMS2327E17;MFCD04218225;AKOS001688728;SMR000075732;3-(2-furyl)-5-(methylthio)-1-(phenylacetyl)-1H-1,2,4-triazole;1-[3-(furan-2-yl)-5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl]-2-phenylethan-1-one	299.072848	2.6001600000000007	missing	enammol	pluskal_enammol_5004_A12_id
OMFVVTMJSCAISZ-ZDUSSCGKSA-N	OMFVVTMJSCAISZ	CSC1=N[S+]([O-])c2ccccc2N1	CSC1=N[S@@+]([O-])c2ccccc2N1	CBDivE_009620	CBDivE_009620;CCG-2203;SR-01000196809;3-(Methylthio)-2H-1,2,4-benzothiadiazine 1-oxide;SR-01000196809-1;3-(methylsulfanyl)-1,2-dihydro-1,2,4-benzothiadiazin-1-ium-1-olate	212.007805	1.3650799999999998	both	enammol	pluskal_enammol_5004_A12_id
NECQHGLWUJKDAR-UHFFFAOYSA-N	NECQHGLWUJKDAR	CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1	CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1	CBMicro_021964	CBMicro_021964;CHEMBL3732148;SCHEMBL10527265;CCG-9131;BIM-0021862.P001;(Z)-N,N'-bis(4-methylphenyl)(methylsulfanyl)methanimidamide	270.11907	3.895400000000002	positive	enammol	pluskal_enammol_5004_A12_id
XESWRPZAGPHDST-UHFFFAOYSA-N	XESWRPZAGPHDST	CSc1ccc(-c2ccc(C(=O)O)s2)cc1	CSc1ccc(-c2ccc(C(=O)O)s2)cc1	870703-97-2	870703-97-2;5-[4-(Methylthio)phenyl]thiophene-2-carboxylic acid;5-(4-(Methylthio)phenyl)thiophene-2-carboxylic acid;5-(4-Methylsulfanylphenyl)thiophene-2-carboxylic acid;5-[4-(Methylsulfanyl)phenyl]thiophene-2-carboxylic acid;SCHEMBL6258470;DTXSID10584609;MFCD06801936;AKOS004117328;BB 0222918;CS-0330763;5-(4-(METHYLTHIO)PHENYL)THIOPHENE-2-CAR&;5-[4-(methylsulfanyl)phenyl]-2-thiophenecarboxylic acid;5-[4-(Methylthio)phenyl]thiophene-2-carboxylic acid, 97%	250.012222	3.292460000000001	missing	enammol	pluskal_enammol_5004_A12_id
SLNKACMTMZYMNA-UHFFFAOYSA-N	SLNKACMTMZYMNA	Nc1cccc(-c2ccco2)c1	Nc1cccc(-c2ccco2)c1	3-(furan-2-yl)aniline	"3-(furan-2-yl)aniline;102269-42-1;3-(2-furyl)aniline;[3-(2-Furyl)phenyl]amine HCl;Benzenamine,3-(2-furanyl)-;3-(Fur-2-yl)aniline;3-(uran-2-yl)aniline;3-CHLOROSALICYLICACID;Benzenamine, 3-(2-furanyl)-;SCHEMBL2462178;DTXSID10400097;3-(2-furyl)aniline, AldrichCPR;CHEBI:194802;MFCD04039071;AKOS000314403;MS-22372;BB 0220544;CS-0365742;FT-0642479;3-(furan-2-yl)aniline hydrochloride;1172481-22-9;[3-(2-Furyl)phenyl]amine hydrochloride;""3-(furan-2-yl)aniline;hydrochloride"";3-(Fur-2-yl)aniline hydrochloride;3-FUR-2-YLANILINE HYDROCHLORIDE;Benzenamine, 3-(2-furanyl)-, hydrochloride (1:1);SCHEMBL1014896;BJKJCDNJJZHUSU-UHFFFAOYSA-N;3-(furan-2-yl)anilinehydrochloride;XWB48122;3-(furan-2-yl)aniline.hydrochloride;MFCD07366478;3-furan-2-ylphenylamine hydrochloride;AKOS015894654;3-Furan-2-yl-phenylamine hydrochloride;PS-8278;SB60979;CS-0314313;3-(2-Furyl)aniline hydrochloride, AldrichCPR"	159.068414	1.76817	positive	enammol	pluskal_enammol_5004_A12_id
GDGXRJDVOKNSCX-UHFFFAOYSA-N	GDGXRJDVOKNSCX	O=C(O)c1cccc(-c2cnco2)c1	O=C(O)c1cccc(-c2cnco2)c1	3-(1,3-oxazol-5-yl)benzoic Acid	3-(1,3-oxazol-5-yl)benzoic Acid;252928-82-8;3-(Oxazol-5-yl)benzoic acid;3-(5-Oxazolyl)benzoic Acid;3-(5-Oxazolyl)benzoicAcid;MFCD06797481;Benzoic acid, 3-(5-oxazolyl)-;SCHEMBL940586;DTXSID60427810;GDGXRJDVOKNSCX-UHFFFAOYSA-N;AKOS006344973;SY012414;TS-02663;AM20040029;CS-0060395;FT-0696657;3-(1,3-oxazol-5-yl)benzoic acid, AldrichCPR;EN300-148960;A877637;W-206943;Z1201623834	189.042593	1.60507	both	enammol	pluskal_enammol_5004_A12_id
RLWZHDCIBUFLMD-UHFFFAOYSA-N	RLWZHDCIBUFLMD	CCn1ncc(-c2ccnc3cc(C(=O)O)nn23)c1C	CCn1ncc(-c2ccnc3cc(C(=O)O)nn23)c1C	7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid	7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;957509-33-0;7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;7-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-pyrazolo-[1,5-a]pyrimidine-2-carboxylic acid;MLS000716923;MFCD04969284;SMR000278440;CHEMBL1586803;BDBM80492;cid_4776201;DTXSID101136417;HMS1703O01;HMS2646I18;BBL038428;STK306634;AKOS000309192;LS-03340;CS-0240634;EN300-229423;MLS-0255282.0001;MLS-0255282.0002;7-(1-ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylicacid;7-(1-ethyl-5-methyl-4-pyrazolyl)-2-pyrazolo[1,5-a]pyrimidinecarboxylic acid;7-(1-ethyl-5-methyl-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;7-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-pyrazolo-[1,5-a]pyrimidine-2-carboxylic acid, AldrichCPR	271.106925	0.91567	positive	enammol	pluskal_enammol_5004_A13_id
MDMBVNUMZFKOMA-UHFFFAOYSA-N	MDMBVNUMZFKOMA	O=C1NC(=S)NC(=O)C1=Cc1coc2ccccc2c1=O	O=C1NC(=S)NC(=O)C1=Cc1coc2ccccc2c1=O	STL569952	STL569952;AKOS003664230;AKOS037625453;(5Z)-6-hydroxy-5-[(4-oxo-4H-chromen-3-yl)methylidene]-2-sulfanylpyrimidin-4(5H)-one;5-((4-oxo-4H-chromen-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione;(5Z)-6-hydroxy-5-[(4-oxo-4H-chromen-3-yl)methylidene]-2-sulfanyl-4,5-dihydropyrimidin-4-one	300.020478	1.12406	missing	enammol	pluskal_enammol_5004_A13_id
UZKXPIHJBZEOAR-UHFFFAOYSA-N	UZKXPIHJBZEOAR	CSc1nc(=O)c(Cc2ccccc2)n[nH]1	CSc1nc(=O)c(Cc2ccccc2)n[nH]1	6-Benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one	6-Benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one;6-benzyl-3-(methylsulfanyl)-1,2,4-triazin-5-ol;ChemDiv3_007259;DTXSID10338664;UZKXPIHJBZEOAR-UHFFFAOYSA-N;HMS1493J21;STK523124;STL276931;STL316922;AKOS001701740;AKOS002288665;AKOS002307023;IDI1_025169;SR-01000512987;SR-01000512987-1;6-benzyl-3-(methylthio)-1,2,4-triazin-5(4H)-one;6-Benzyl-3-methylsulfanyl-2H-[1,2,4]triazin-5-one;BRD-K42669605-001-01-4;6-benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one;6-Benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one #;6-BENZYL-3-(METHYLSULFANYL)-2,5-DIHYDRO-1,2,4-TRIAZIN-5-ONE	233.062283	2.16006	both	enammol	pluskal_enammol_5004_A13_id
XACFMCPSHAGRDW-OVDNTTTISA-N	XACFMCPSHAGRDW	N=C1C(=Cc2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12	N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12	MLS000331964	MLS000331964;SMR000221531;5-Imino-6-[1-(4-oxo-4H-chromen-3-yl)-meth-(E)-ylidene]-2-pyridin-4-yl-5,6-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;MLS002584892;CHEMBL1588106;BDBM46572;cid_1976446;HMS2754P19;STK573999;AKOS005498830;(6E)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-2-pyridin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;AB00662036-06;(6E)-5-azanylidene-6-[(4-oxidanylidenechromen-3-yl)methylidene]-2-pyridin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;(6E)-5-imino-6-[(4-ketochromen-3-yl)methylene]-2-(4-pyridyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;(6E)-5-imino-6-[(4-oxo-1-benzopyran-3-yl)methylidene]-2-pyridin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;(6E)-5-imino-6-[(4-oxo-4H-chromen-3-yl)methylidene]-2-(pyridin-4-yl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;(6E)-5-imino-6-[(4-oxo-4H-chromen-3-yl)methylidene]-2-(pyridin-4-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one	401.05826	3.2175200000000013	both	enammol	pluskal_enammol_5004_A13_id
BNQHSXYQJHXBMM-UHFFFAOYSA-N	BNQHSXYQJHXBMM	O=C(O)c1ccc(-c2ncn[nH]2)cc1	O=C(O)c1ccc(-c2ncn[nH]2)cc1	876715-40-1	876715-40-1;4-(1H-1,2,4-triazol-5-yl)benzoic acid;4-(2H-[1,2,4]Triazol-3-yl)-benzoic acid;4-(2h-[1,2,4]triazol-3-yl)benzoic acid;SCHEMBL4224606;SCHEMBL14576244;DTXSID80424366;BNQHSXYQJHXBMM-UHFFFAOYSA-N;MFCD07643206;AKOS000303005;AKOS012221929;AKOS022477534;AT12332;FS-6397;4-(1H-1,2,4-triazol-5-yl)benzoicacid;4-(1h-1,2,4-triazol-3-yl)benzoic acid;CS-0456835;FT-0721287;EN300-139972;A917393;4-(1H-1,2,4-Triazol-5-yl)benzoic acid, AldrichCPR;Z1715300894	189.053826	0.7351699999999999	both	enammol	pluskal_enammol_5004_A13_id
JZOYDXWLXDMGKM-UHFFFAOYSA-N	JZOYDXWLXDMGKM	CSC1=NC2(CCCCC2)C2=C(CCCC2)N1	CSC1=NC2(CCCCC2)C2=C(CCCC2)N1	MLS000057585	MLS000057585;CHEMBL1503349;HMS1721B18;HMS2504G13;AKOS001033105;SMR000060888;SR-01000425019;SR-01000425019-1;2'-(methylsulfanyl)-5',6',7',8'-tetrahydro-3'H-spiro[cyclohexane-1,4'-quinazoline] hydroiodide	250.15037	3.8396000000000026	positive	enammol	pluskal_enammol_5004_A13_id
VABTYALPMVDJSR-UHFFFAOYSA-N	VABTYALPMVDJSR	N#CC(C#N)=Cc1cccs1	N#CC(C#N)=Cc1cccs1	28162-32-5	28162-32-5;2-(thiophen-2-ylmethylene)malononitrile;2-(2-Thienylmethylene)malononitrile;2-(thiophen-2-ylmethylidene)propanedinitrile;(2-thienylmethylene)malononitrile;MALONONITRILE, (2-THIENYLMETHYLENE)-;(2-thienylmethylene)methane-1,1-dicarbonitrile;4UV12O1HY0;2-(Thiophen-2-yl)malononitrile;MFCD00114006;NSC659144;2-(2-thienylmethylene)propanedinitrile;NSC-506471;NSC-659144;propanedinitrile, (2-thienylmethylene)-;2-[(thiophen-2-yl)methylidene]propanedinitrile;2-Thienylmethylenemalononitrile;2-Thiophenemethylenemalononitrile;NSC 506471;NSC506471;(thiophen-2-ylmethylidene)propanedinitrile;UNII-4UV12O1HY0;SCHEMBL1172997;DTXSID10182427;VABTYALPMVDJSR-UHFFFAOYSA-N;(2-thienyl)methylidenemalononitrile;STK061162;2-(2-thienylmethylidene)malononitrile;AKOS000281437;2-thiophene-2-ylmethylene malononitrile;MALONONITRILE, (2-THENYLIDENE)-;SY109970;(2-THIENYLMETHYLENE)PROPANEDINITRILE;THIOPHENE, 2-(2,2-DICYANOVINYL)-;1,1-DICYANO-2-(THIEN-2-YL)ETHENE;CS-0155522;FT-0680592;2-(thiophen-2-yl-methylene)-propanedinitrile;C74452;2-((THIOPHEN-2-YL)METHYLENE)MALONONITRILE;7T-0099;PROPANEDINITRILE, 2-(2-THIENYLMETHYLENE)-;J-506632;F0192-0846;InChI=1/C8H4N2S/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4	160.009519	2.1239500000000007	missing	enammol	pluskal_enammol_5004_A13_id
QYJXLCAJAZHPGK-UHFFFAOYSA-N	QYJXLCAJAZHPGK	O=C(O)c1ccc(-c2cc(O)ccc2)cc1	O=C(O)c1ccc(-c2cc(O)ccc2)cc1	220950-35-6	220950-35-6;3'-hydroxybiphenyl-4-carboxylic acid;4-(3-hydroxyphenyl)benzoic Acid;3'-Hydroxy-[1,1'-biphenyl]-4-carboxylic acid;3'-Hydroxy-biphenyl-4-carboxylic acid;3'-hydroxy biphenyl-4-carboxylic acid;MFCD04117369;[1,1'-Biphenyl]-4-carboxylicacid, 3'-hydroxy-;3'-Hydroxybiphenyl-4-carboxylicAcid;SCHEMBL323567;DTXSID40374732;QYJXLCAJAZHPGK-UHFFFAOYSA-N;VIA95035;AC1783;AKOS004116621;NCGC00374169-01;CS-11210;SY009550;BB 0223376;CS-0207104;FT-0729280;A878734;Z1508932458;3 inverted exclamation mark -Hydroxybiphenyl-4-carboxylic Acid;3 inverted exclamation marka-Hydroxy[1,1 inverted exclamation marka-biphenyl]-4-carboxylic acid	214.062994	1.86026	negative	enammol	pluskal_enammol_5004_A13_id
KFCSBLZAHBTGGP-UHFFFAOYSA-N	KFCSBLZAHBTGGP	NC(=O)c1c(-n2cccc2)ccs1	NC(=O)c1c(-n2cccc2)ccs1	AKOS009142072	['AKOS009142072', '3-(1H-pyrrol-1-yl)thiophene-2-carboxamide', 'AKOS009142072', '3-(1H-pyrrol-1-yl)thiophene-2-carboxamide', None]	192.035734	1.39298	missing	enammol	pluskal_enammol_5004_A14_id
ROUDMAIZDDWQPK-UHFFFAOYSA-N	ROUDMAIZDDWQPK	COc1ccc(C=NOC(=O)Nc2ccccc2OC)cc1	COc1ccc(C=NOC(=O)Nc2ccccc2OC)cc1	HMS2713P06	['HMS2713P06', 'AKOS030658692', '[(4-methoxyphenyl)methylidene]amino N-(2-methoxyphenyl)carbamate', 'HMS2713P06', '[(4-methoxyphenyl)methylidene]amino N-(2-methoxyphenyl)carbamate', None]	300.111007	1.92626	positive	enammol	pluskal_enammol_5004_A14_id
HAJCITVNZKDTPX-UHFFFAOYSA-N	HAJCITVNZKDTPX	Cc1ccc(-c2ccc(C(=O)O)s2)cc1	Cc1ccc(-c2ccc(C(=O)O)s2)cc1	40808-21-7	40808-21-7;5-(4-methylphenyl)thiophene-2-carboxylic acid;5-(4-Methylphenyl)-2-thiophenecarboxylic acid;5-(p-Tolyl)thiophene-2-carboxylic acid;5-p-Tolylthiophene-2-carboxylic acid;SCHEMBL3756385;CHEMBL4129473;DTXSID10488931;BBL021920;MFCD06802425;STK894637;AKOS000352436;5-(p-Tolyl)thiophene-2-carboxylicacid;NCGC00338804-01;BB 0223505;CS-0360620;AB01331214-02;EN300-1603101	218.040151	2.9322800000000013	missing	enammol	pluskal_enammol_5004_A14_id
UNQRVZUMSWJRSU-UHFFFAOYSA-N	UNQRVZUMSWJRSU	Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1	Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1	4,6-dimethyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid	4,6-dimethyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid;681850-03-3;4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylic acid;MLS000095838;ChemDiv2_003156;CHEMBL1569408;HMS1377P10;HMS2434M18;MFCD03764316;STK679722;AKOS001078293;SB63535;WAY-335117;SMR000031386;CS-0232932;EU-0020089;EN300-12962;SR-01000102345;SR-01000102345-1;4,6-dimethyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylicacid;Thieno[2,3-b]pyridine-2-carboxylic acid, 4,6-dimethyl-3-(1H-pyrrol-1-yl)-	272.061949	2.6194800000000003	both	enammol	pluskal_enammol_5004_A14_id
XLTXZWKQUHETLK-UHFFFAOYSA-N	XLTXZWKQUHETLK	COc1ccc(-c2ccc(C(=O)O)s2)cc1	COc1ccc(-c2ccc(C(=O)O)s2)cc1	116016-56-9	116016-56-9;5-(4-methoxyphenyl)thiophene-2-carboxylic Acid;5-(4-methoxyphenyl)-2-thiophenecarboxylic acid;SCHEMBL2544746;DTXSID00377320;XLTXZWKQUHETLK-UHFFFAOYSA-N;BBL021904;GEO-03610;MFCD00221059;STK894621;5-(4-methoxyphenyl)-2-thienoic acid;AKOS000313674;6H-465S;BB 0222895;CS-0315266;FT-0680501;EN300-97425;2-Thiophenecarboxylic acid, 5-(4-methoxyphenyl)-;J-516264	234.035065	2.22476	missing	enammol	pluskal_enammol_5004_A14_id
PAUCRMQZRWUPMC-UHFFFAOYSA-N	PAUCRMQZRWUPMC	COc1cccc(-c2ccco2)c1	COc1cccc(-c2ccco2)c1	2-(3-methoxyphenyl)furan	2-(3-methoxyphenyl)furan;35461-93-9;2-(3-Methoxy phenyl)furan;Furan, 2-(3-methoxyphenyl)-;SCHEMBL2045217;DTXSID20448344;MFCD20267657;AKOS015951120;DS-9939;CS-0161642;C74826;A874605	174.06808	2.1127700000000003	missing	enammol	pluskal_enammol_5004_A14_id
ZKSBVSUMZIVQPK-UHFFFAOYSA-N	ZKSBVSUMZIVQPK	Cc1ccc(-c2cc(-c3ccco3)nc(N)n2)cc1	Cc1ccc(-c2cc(-c3ccco3)nc(N)n2)cc1	4-(Furan-2-yl)-6-(4-methylphenyl)pyrimidin-2-amine	4-(Furan-2-yl)-6-(4-methylphenyl)pyrimidin-2-amine;1109280-77-4;MFCD21335699	251.105862	2.09886	positive	enammol	pluskal_enammol_5004_A14_id
SERHVCXTIMCXBT-UHFFFAOYSA-N	SERHVCXTIMCXBT	Nc1c(-c2ccc(F)cc2)nnn1-c1ccccc1F	Nc1c(-c2ccc(F)cc2)nnn1-c1ccccc1F	1-(2-fluorophenyl)-4-(4-fluorophenyl)-1H-1,2,3-triazol-5-amine	1-(2-fluorophenyl)-4-(4-fluorophenyl)-1H-1,2,3-triazol-5-amine;STK779830;AKOS001745889	272.087353	1.84406	positive	enammol	pluskal_enammol_5004_A15_id
WSCYUZJLJQNLSQ-UHFFFAOYSA-N	WSCYUZJLJQNLSQ	O=C(O)c1c(-n2cccc2)ccs1	O=C(O)c1c(-n2cccc2)ccs1	74772-17-1	74772-17-1;3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid;3-pyrrol-1-ylthiophene-2-carboxylic acid;3-(1H-Pyrrol-1-Yl)-2-Thiophenecarboxylic Acid;2-Thiophenecarboxylicacid, 3-(1H-pyrrol-1-yl)-;3-Pyrrol-1-yl-thiophene-2-carboxylic acid;Bionet2_000651;Oprea1_797235;SCHEMBL1520640;DTXSID10380163;CHEBI:194827;WSCYUZJLJQNLSQ-UHFFFAOYSA-N;HMS1365N13;ZCA77217;MFCD00100445;STL133430;AKOS000200742;SDCCGMLS-0066036.P001;3-(1-pyrrolyl)-2-thienylcarboxylic acid;3-(1-pyrrolyl)-2-thiophenecarboxylic acid;BB 0248292;CS-0243628;FT-0613502;EN300-26647;3-(1H-pyrrol-1-yl)thiophene-2-carboxylicacid;1R-0234;A838223;J-510437;Q27456587;Z227832752;3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid, AldrichCPR;6XI	193.019749	1.99228	missing	enammol	pluskal_enammol_5004_A15_id
FYSWJHPNBGTKJV-UHFFFAOYSA-N	FYSWJHPNBGTKJV	CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1	CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1	2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one	2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one;MLS000109011;CBMicro_017184;CHEMBL1604625;HMS2171C08;HMS3318C09;CCG-13206;STK298847;STK604156;AKOS000269245;AKOS005540113;SMR000104958;BIM-0017232.P001;AB00097690-01;SR-01000431423;SR-01000431423-1;2-methylthio-5,6,7,8-tetrahydro-3h-benzo[4,5]thieno[2,3-d]pyrimidin-4-one;5-(methylsulfanyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6-tetraen-3-ol	252.039105	2.839340000000001	both	enammol	pluskal_enammol_5004_A15_id
DZMXAKSUCUWJAU-UHFFFAOYSA-N	DZMXAKSUCUWJAU	CSc1nc(=O)c(-c2ccccc2N)n[nH]1	CSc1nc(=O)c(-c2ccccc2N)n[nH]1	28732-13-0	28732-13-0;6-(2-aminophenyl)-3-(methylsulfanyl)-1,2,4-triazin-5-ol;6-(2-Aminophenyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one;5482-85-9;6-(2-amino-phenyl)-3-methylsulfanyl-4h-[1,2,4]triazin-5-one;6-(2-aminophenyl)-3-methylsulfanyl-4H-1,2,4-triazin-5-one;6-(2-aminophenyl)-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one;ChemDiv2_004166;ChemDiv3_004181;Cambridge id 5482859;SCHEMBL13855874;DTXSID90970167;HMS1380N08;HMS1484O01;HMS1672O08;STK508866;STL168406;AKOS000351159;AKOS000713008;AKOS001014347;SB73653;IDI1_002881;IDI1_022091;EU-0013142;SR-01000502412;SR-01000502412-1;BRD-K77327087-001-01-4;6-(2-amino-phenyl)-3-methylsulfanyl-4 h-[1,2,4]triazin-5-one	234.057532	1.16725	both	enammol	pluskal_enammol_5004_A15_id
UUZOWBLXFPZYQE-UHFFFAOYSA-N	UUZOWBLXFPZYQE	CSc1nc(=O)c2c(NC(=O)CC2c2ccc(C)cc2)[nH]1	CSc1nc(=O)c2c(NC(=O)CC2c2ccc(C)cc2)[nH]1	5-(4-methylphenyl)-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione	5-(4-methylphenyl)-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione	301.088498	2.5214600000000003	both	enammol	pluskal_enammol_5004_A15_id
PVPBMYSZXFNZOM-UHFFFAOYSA-N	PVPBMYSZXFNZOM	CCOC(=O)c1cc(Cl)nc(Cl)c1	CCOC(=O)c1cc(Cl)nc(Cl)c1	1604-14-4	1604-14-4;Ethyl 2,6-dichloroisonicotinate;2,6-Dichloro-isonicotinic acid ethyl ester;ethyl 2,6-dichloropyridine-4-carboxylate;2,6-Dichloroisonicotinic acid ethyl ester;Isonicotinic acid, 2,6-dichloro-, ethyl ester;MFCD00235122;4-Pyridinecarboxylic acid, 2,6-dichloro-, ethyl ester;SCHEMBL851862;ethyl-2,6-dichloroisonicotinate;DTXSID20166874;ethyl 2,6-dichloro-isonicotinate;ethyl-2,6-dichloro-isonicotinate;NSC4249;Ethyl 2,6-dichloroisonicotinate #;BAA60414;NSC 4249;NSC-4249;AKOS009115041;2,6-Dichloro-isonicotinicacidethylester;AS-5644;SY123313;ethyl 2,6-dichloro-pyridine-4-carboxylate;AM20050851;CS-0037453;FT-0682764;AC-907/25005558;2,6-dichloro-pyridine-4-carboxylic acid ethyl ester;J-400940;Pyridine-4-carboxylic acid, 2,6-dichloro-, ethyl ester	218.985384	2.51039	missing	enammol	pluskal_enammol_5004_A15_id
SBTRFADZILHXNG-UHFFFAOYSA-N	SBTRFADZILHXNG	OCc1cc(-c2ccco2)ccc1	OCc1cc(-c2ccco2)ccc1	[3-(2-furyl)phenyl]methanol	[3-(2-furyl)phenyl]methanol;89929-93-1;[3-(furan-2-yl)phenyl]methanol;(3-(Furan-2-yl)phenyl)methanol;3-(2-furyl)benzyl alcohol;3-(2-furanyl)phenylmethanol;3-(2-furanyl)-phenylmethanol;SCHEMBL9454526;DTXSID60455739;SBTRFADZILHXNG-UHFFFAOYSA-N;MFCD06203100;AKOS004118663;MS-22307;BB 0223608;FT-0694577	174.06808	2.00417	missing	enammol	pluskal_enammol_5004_A15_id
RDPSHCWFIACGJJ-UHFFFAOYSA-N	RDPSHCWFIACGJJ	CSc1n[nH]c(NCc2cccc(C)c2)n1	CSc1n[nH]c(NCc2cccc(C)c2)n1	STL115479	STL115479;AKOS005737660;AN-465/43461069;N-(3-methylbenzyl)-5-(methylthio)-1H-1,2,4-triazol-3-amine;N-(3-methylbenzyl)-5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine;N-(3-methylbenzyl)-N-[5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]amine;N-[(3-methylphenyl)methyl]-5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine	234.093917	1.84908	both	enammol	pluskal_enammol_5004_A16_id
DPKBGNKHRXFGLY-BENRWUELSA-N	DPKBGNKHRXFGLY	O=C1C(=Cc2ccccc2)CCC1=C1SCCS1	O=C1C(=C2SCCS2)CC/C1=C/c1ccccc1	STK993233	STK993233;AKOS005657096;(2Z)-2-benzylidene-5-(1,3-dithiolan-2-ylidene)cyclopentanone;(5Z)-2-(1,3-dithiolan-2-ylidene)-5-(phenylmethylidene)cyclopentan-1-one	274.048607	4.069790000000003	positive	enammol	pluskal_enammol_5004_A16_id
HYMZKFYFRXCTCA-UHFFFAOYSA-N	HYMZKFYFRXCTCA	O=C(O)c1csc(-c2ccco2)n1	O=C(O)c1csc(-c2ccco2)n1	2-(2-furyl)-1,3-thiazole-4-carboxylic acid	2-(2-furyl)-1,3-thiazole-4-carboxylic acid;115299-13-3;2-(furan-2-yl)-1,3-thiazole-4-carboxylic acid;SCHEMBL4983851;HYMZKFYFRXCTCA-UHFFFAOYSA-N;MFCD08235208;STL301984;AKOS008103632;2-(2-furyl)-4-thiazolecarboxylic acid;2-(2-furyl)-4-thiazole carboxylic acid;2-(Furan-2-yl)thiazole-4-carboxylicacid;TS-00297;2-(Furan-2-yl)thiazole-4-carboxylic acid;CS-0244977;EN300-29757;J-003278;Z285921578	194.999014	1.66657	positive	enammol	pluskal_enammol_5004_A16_id
XHHHXWUBPUAMPZ-UHFFFAOYSA-N	XHHHXWUBPUAMPZ	CSc1nc(=O)c(-c2ccccc2)n[nH]1	CSc1nc(=O)c(-c2ccccc2)n[nH]1	1566-37-6	1566-37-6;3-(methylsulfanyl)-6-phenyl-1,2,4-triazin-5-ol;3-methylsulfanyl-6-phenyl-2H-1,2,4-triazin-5-one;3-(Methylthio)-6-phenyl-1,2,4-triazin-5(4H)-one;3-(METHYLTHIO)-6-PHENYL-1,2,4-TRIAZIN-5-OL;MLS000077112;ChemDiv1_020463;Cambridge id 6049951;SCHEMBL836159;3-methylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one;SCHEMBL8407246;CHEMBL1503827;HMS645C03;DTXSID10338624;HMS2290D16;STK858024;AKOS002288726;AKOS002306972;AB48859;CCG-105186;SMR000009617;FT-0739847;SR-01000416222;SR-01000416222-1;3-Methylsulfanyl-6-phenyl-4H-[1,2,4]triazin-5-one;3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(2H)-one;3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(4H)-one #;3-Methylthio-6-phenyl-5-oxo-4,5-dihydro-1,2,4-triazine	219.046633	1.9656599999999995	both	enammol	pluskal_enammol_5004_A16_id
WTKPWQTVKSARCV-UHFFFAOYSA-N	WTKPWQTVKSARCV	O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1	O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1	STK927295	STK927295;SR-01000238330;SR-01000238330-1;3-(furan-2-yl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole;3-(furan-2-yl)-5-{[(4-nitrophenyl)methyl]sulfanyl}-4H-1,2,4-triazole	302.047361	2.34185	both	enammol	pluskal_enammol_5004_A16_id
DDFHBQSCUXNBSA-UHFFFAOYSA-N	DDFHBQSCUXNBSA	O=C(O)c1ccc(-c2ccc(C(=O)O)s2)s1	O=C(O)c1ccc(-c2ccc(C(=O)O)s2)s1	3515-34-2	3515-34-2;[2,2'-Bithiophene]-5,5'-dicarboxylic acid;[2,2'-Bithiophene]-5,5'-dicarboxylicacid;5-(5-carboxythiophen-2-yl)thiophene-2-carboxylic acid;2,2'-BITHIOPHENE-5,5'-DICARBOXYLIC ACID;CBDivE_010512;Ammoniumfluoride;SCHEMBL593023;YSZC1256;DTXSID20353742;HMS1579D19;AKOS000122932;BS-51740;CS-0170578;2,2''-Bithiophene-5,5''-dicarboxylic acid;F74294;SR-01000201292;SR-01000201292-1	253.970751	2.38356	negative	enammol	pluskal_enammol_5004_A16_id
VKGLKWKQBWOENE-UHFFFAOYSA-N	VKGLKWKQBWOENE	Clc1ccc(-c2ccco2)cc1	Clc1ccc(-c2ccco2)cc1	2-(4-chlorophenyl)furan	2-(4-chlorophenyl)furan;17221-37-3;Furan, 2-(4-chlorophenyl)-;4-Chlorophenylfuran;5-(4-chlorphenyl)furan;5-(4-chlorophenyl)furan;2-(4-Chlorophenyl)-furan;2-(4-Chloro-phenyl)-furan;SCHEMBL1478175;VKGLKWKQBWOENE-UHFFFAOYSA-N;AKOS027430068;AS-58887;W12454	178.018543	3.2199800000000014	missing	enammol	pluskal_enammol_5004_A16_id
CSYTVYBQCGFZNX-UHFFFAOYSA-N	CSYTVYBQCGFZNX	CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1	CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1	N-(4-fluorophenyl)-N'-(1-phenylethyl)thiourea	N-(4-fluorophenyl)-N'-(1-phenylethyl)thiourea;1-(4-fluorophenyl)-3-(1-phenylethyl)thiourea;1-(4-Fluoro-phenyl)-3-(1-phenyl-ethyl)-thiourea;MLS001210759;CHEMBL1340366;HMS2843I17;STK094285;AKOS000487480;AKOS016352139;SMR000516283;AB00102976-01;AN-329/40396890	274.093998	3.4379800000000014	both	enammol	pluskal_enammol_5004_A17_id
KWHQMDCQGGHVJP-PJABCKPXSA-N	KWHQMDCQGGHVJP	O=C1C(=Cc2ccco2)CCCC1=Cc1ccco1	O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1	1164554-80-6	1164554-80-6;(2Z,6E)-2,6-bis(furan-2-ylmethylene)cyclohexanone;2,6-Bis-furan-2-ylmethylene-cyclohexanone;MLS000566895;(2E,6Z)-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one;(2Z,6E)-2,6-bis[(furan-2-yl)methylidene]cyclohexan-1-one;SMR000176357;(2Z,6E)-2,6-bis(furan-2-ylmethylidene)cyclohexanone;(2Z,6E)-2,6-bis(furan-2-ylmethylene)cyclohexan-1-one;2,6-Difurfurylidenecyclohexanone;CHEMBL1470626;SCHEMBL11862625;BDBM49589;cid_1551000;2,6-Bis-furfurylidenecyclohexanone;DTXSID301034237;HMS2538J12;BBL028541;STK832244;AKOS000575728;VS-08827;CS-0339157;(2E,6Z)-2,6-bis(2-furfurylidene)cyclohexanone;SR-01000390742;SR-01000390742-1;(2E,6Z)-2,6-bis(2-furanylmethylidene)-1-cyclohexanone	254.094294	3.9831800000000026	positive	enammol	pluskal_enammol_5004_A17_id
GBCXHZYPYAJUAM-ZRDIBKRKSA-N	GBCXHZYPYAJUAM	CCN1C(=C2SC(=S)N(C)C2=O)Sc2ccccc21	CCN1/C(=C2\SC(=S)N(C)C2=O)Sc2ccccc21	(5E)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one	(5E)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one;STK396522;AKOS000730283;5-[(2E)-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one	308.011176	2.789180000000001	missing	enammol	pluskal_enammol_5004_A17_id
ZERIWLWBHINHSB-UHFFFAOYSA-N	ZERIWLWBHINHSB	Cc1nc2nc(SCC#N)nn2c(C)c1	Cc1nc2nc(SCC#N)nn2c(C)c1	SMR000092945	SMR000092945;Maybridge3_006764;MLS000115944;CHEMBL1604875;ZERIWLWBHINHSB-UHFFFAOYSA-N;HMS1450D10;HMS2264J05;STK772646;AKOS001148596;CCG-254519;IDI1_018151;Z14490277;[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetonitrile;2-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetonitrile;Acetonitrile, (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-	219.057866	0.9251799999999998	positive	enammol	pluskal_enammol_5004_A17_id
GKPSFQIKCROJOB-UHFFFAOYSA-N	GKPSFQIKCROJOB	O=C(O)c1n[nH]c(-c2ccco2)c1	O=C(O)c1n[nH]c(-c2ccco2)c1	116153-81-2	116153-81-2;5-(2-furyl)-1H-pyrazole-3-carboxylic acid;5-(furan-2-yl)-1H-pyrazole-3-carboxylic acid;3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid;5-Furan-2-yl-2H-pyrazole-3-carboxylic acid;890006-97-0;1H-Pyrazole-3-carboxylic acid, 5-(2-furanyl)-;CHEMBL1502137;MFCD05170057;3-(2-furyl)-1h-pyrazole-5-carboxylic acid;5-(Furan-2-yl)-2H-pyrazole-3-carboxylic acid;5-(2-furyl)pyrazole-3-carboxylic acid;SMR000010657;5-Fur-2-yl-1H-pyrazole-3-carboxylic acid;MLS000074734;SCHEMBL570055;SCHEMBL644425;HMS2407L18;BBL011723;BDBM50501669;MFCD03030184;STK346967;AKOS000146846;AKOS000271377;BS-3281;SB61067;WAY-337227;5-(2-furyl)-2H-pyrazole-3-carboxylic acid;BB 0219095;CS-0312722;FT-0732800;5-(Fur-2-yl)-1H-pyrazole-3-carboxylic acid;5-furan-2-yl-2 h-pyrazole-3-carboxylic acid;EN300-30679;D94448;2H-Pyrazole-3-carboxylic acid, 5-furan-2-yl-;SR-01000595326;SR-01000595326-1;W-204893;5-(2-Furyl)-1H-pyrazole-3-carboxylic acid, AldrichCPR;5-Furan-2-yl-2H-pyrazole-3-carboxylic acid, AldrichCPR;F0918-7944;F2169-0893;Z317046484;7O4	178.037842	0.9331699999999998	both	enammol	pluskal_enammol_5004_A17_id
GPGHJQWNKOAJIK-UHFFFAOYSA-N	GPGHJQWNKOAJIK	COC(=O)c1c(-n2c(C)ccc2C)ccs1	COC(=O)c1c(-n2c(C)ccc2C)ccs1	175137-41-4	175137-41-4;methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylate;Methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thiophenecarboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate;2-Thiophenecarboxylic acid, 3-(2,5-dimethyl-1H-pyrrol-1-yl)-, methyl ester;HMS552I14;Maybridge1_003886;DTXSID10380608;MFCD00053053;AKOS005069752;SB62916;CS-0361790;FT-0628474;1R-0192;A881628;J-522072;BRD-K49883534-001-01-0;Z425805284;2-Thiophenecarboxylicacid,3-(2,5-dimethyl-1H-pyrrol-1-yl)-,methyl ester	235.0667	2.5881000000000007	positive	enammol	pluskal_enammol_5004_A17_id
ZFEHQZVNKOESSZ-UHFFFAOYSA-N	ZFEHQZVNKOESSZ	O=C(O)c1nsc(Cl)c1Cl	O=C(O)c1nsc(Cl)c1Cl	4,5-Dichloroisothiazole-3-carboxylic acid	4,5-Dichloroisothiazole-3-carboxylic acid;131947-13-2;4,5-dichloro-1,2-thiazole-3-carboxylic acid;SMR000034060;4,5-Dichloro-isothiazole-3-carboxylic acid;3-Isothiazolecarboxylic acid, 4,5-dichloro-;MLS000069294;SCHEMBL2064238;CHEMBL1893959;DTXSID00361340;ZFEHQZVNKOESSZ-UHFFFAOYSA-N;HMS2325K11;MFCD00186468;STL333727;AKOS000301811;FS-4886;dichloro-1,2-thiazole-3-carboxylic acid;NCGC00018771-01;NCGC00018771-02;3-Isothiazolecarboxylicacid,4,5-dichloro-;BB 0261733;CS-0316535;EU-0013117;FT-0617172;A806339;SR-01000000726;SR-01000000726-2;W-205384	196.910505	2.09339	negative	enammol	pluskal_enammol_5004_A17_id
HUEZYBRDOHNVDX-UHFFFAOYSA-N	HUEZYBRDOHNVDX	Cc1c(-n2cccc2)c(C(=O)O)ccc1	Cc1c(-n2cccc2)c(C(=O)O)ccc1	3-methyl-2-(1H-pyrrol-1-yl)benzoic acid	['3-methyl-2-(1H-pyrrol-1-yl)benzoic acid', '953749-94-5', '3-methyl-2-pyrrol-1-ylbenzoic acid', 'AKOS000144741', '3-methyl-2-(1H-pyrrol-1-yl)benzoicacid', 'EN300-36125', 'Z245326660', '3-methyl-2-(1H-pyrrol-1-yl)benzoic acid', '3-methyl-2-(1H-pyrrol-1-yl)benzoic acid', None]	201.078979	2.1844900000000003	missing	enammol	pluskal_enammol_5004_A18_id
GWLCYLPZQKOCTB-UHFFFAOYSA-N	GWLCYLPZQKOCTB	O=C(O)c1ccc(-c2ccc(Cl)cc2)s1	O=C(O)c1ccc(-c2ccc(Cl)cc2)s1	5-(4-Chlorophenyl)thiophene-2-carboxylic acid	5-(4-Chlorophenyl)thiophene-2-carboxylic acid;40133-14-0;5-(4-chlorophenyl)-thiophene-2-carboxylic acid;5-(4-Chlorophenyl)-2-thiophenecarboxylic acid;2-Thiophenecarboxylic acid, 5-(4-chlorophenyl)-;5-(4-Chlorophenyl)thiophene-2-carboxylicacid;SCHEMBL1144473;DTXSID20346593;BBL021986;MFCD00206435;STK894704;AKOS000352544;AT23719;NCGC00323116-01;BS-13998;BB 0222902;CS-0206166;FT-0761528;EN300-11100;5-(4-chloro-phenyl)-thiophene-2-carboxylic acid;AB00728669-01;AB00728669-03;5-(4-Chlorophenyl)-2-thiophenecarboxylic acid #;Z57033941	237.985528	3.331970000000001	negative	enammol	pluskal_enammol_5004_A18_id
NTJAHJNZTGHMTR-UHFFFAOYSA-N	NTJAHJNZTGHMTR	c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1	c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1	3,6-bis(2-furanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	3,6-bis(2-furanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;SMR000015227;MLS000027782;73014-98-9;3,6-bis(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3,6-di(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3,6-Di-furan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;BAS 09636908;cid_655862;CHEMBL1496995;SCHEMBL13856580;BDBM40580;CHEBI:109170;HMS2427M07;STK298201;AKOS000628205;AB00403467-04;AO-365/41329023;Q27188239;F1762-0073;3,6-bis(2-furyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3,6-di(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;3,6-di(furan-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;bis(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	258.021146	1.73155	positive	enammol	pluskal_enammol_5004_A18_id
MZBLGIKNAWCCCU-UHFFFAOYSA-N	MZBLGIKNAWCCCU	COc1ccccc1-c1coc2c(ccc(OC(C)=O)c2)c1=O	COc1ccccc1-c1coc2c(ccc(OC(C)=O)c2)c1=O	6160-69-6	6160-69-6;3-(2-methoxyphenyl)-4-oxo-4h-chromen-7-yl acetate;CBMicro_002169;Oprea1_167662;DTXSID50977197;SMSF0015862;AKOS001627272;CB03677;BIM-0001965.P001;SR-01000453071;SR-01000453071-1;3-(2-Methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl acetate	310.084124	2.560530000000001	positive	enammol	pluskal_enammol_5004_A18_id
DFCLHPKPQFLWCA-UHFFFAOYSA-N	DFCLHPKPQFLWCA	CSc1n[nH]c(-c2ccco2)n1	CSc1n[nH]c(-c2ccco2)n1	5-(furan-2-yl)-3-methylsulfanyl-1H-1,2,4-triazole	5-(furan-2-yl)-3-methylsulfanyl-1H-1,2,4-triazole;61323-51-1;HMS1450D02;Maybridge3_006756;DTXSID00372471;IDI1_018143;NCGC00182602-01;3-(furan-2-yl)-5-(methylsulfanyl)-1H-1,2,4-triazole	181.030983	1.2985699999999998	positive	enammol	pluskal_enammol_5004_A18_id
KUFHZPOQBMGGDB-UHFFFAOYSA-N	KUFHZPOQBMGGDB	O=C(O)c1ccc(-c2ccc(O)cc2)s1	O=C(O)c1ccc(-c2ccc(O)cc2)s1	5-(4-Hydroxyphenyl)thiophene-2-carboxylic Acid	5-(4-Hydroxyphenyl)thiophene-2-carboxylic Acid;116016-57-0;MFCD27500654;2-Thiophenecarboxylic acid, 5-(4-hydroxyphenyl)-;SCHEMBL2083801;DTXSID901249377;AC3045;AKOS022653696;AS-67698;SY027812;CS-0441568;5-(4-Hydroxyphenyl)-2-thiophenecarboxylic acid;5-(4-Hydroxyphenyl)thiophene-2-carboxylicAcid;A920889	220.019415	1.92176	negative	enammol	pluskal_enammol_5004_A18_id
YZCQIXZSVVFEJE-UHFFFAOYSA-N	YZCQIXZSVVFEJE	O=C(O)c1ccc(-c2cc(Br)ccc2)cc1	O=C(O)c1ccc(-c2cc(Br)ccc2)cc1	5737-83-7	5737-83-7;4-(3-bromophenyl)benzoic Acid;3'-Bromo-biphenyl-4-carboxylic acid;3'-Bromobiphenyl-4-carboxylic acid;3'-bromo-[1,1'-biphenyl]-4-carboxylic acid;MFCD08701660;AKOS BAR-2394;DTXSID20408387;3'-Bromo-biphenyl-4-carboxylicacid;AMY32978;AKOS002678238;AS-2081;SY269510;CS-0060388;W18356;A917680;3 inverted exclamation mark -Bromobiphenyl-4-carboxylic Acid	275.978592	3.379570000000001	negative	enammol	pluskal_enammol_5004_A18_id
PRHLNKVYSAKHHB-UHFFFAOYSA-N	PRHLNKVYSAKHHB	CC(Sc1ccc(Br)cc1)C(N)=O	CC(Sc1ccc(Br)cc1)C(N)=O	MLS000060528	['MLS000060528', 'CHEMBL1453289', 'HMS1788H08', 'HMS2355H08', 'AKOS008905453', 'SMR000068719', 'SR-01000075147', 'SR-01000075147-1', 'Z18744282', '2-[(4-bromophenyl)sulfanyl]propanamide', 'MLS000060528', '2-[(4-bromophenyl)sulfanyl]propanamide', None]	258.966647	2.3069900000000008	missing	enammol	pluskal_enammol_5004_A19_id
YBNPGRKGSRALNF-UHFFFAOYSA-N	YBNPGRKGSRALNF	COc1ccccc1-c1nc(SC)n[nH]1	COc1ccccc1-c1nc(SC)n[nH]1	79388-77-5	79388-77-5;5-(2-methoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole;5-(2-methoxyphenyl)-3-(methylthio)-1H-1,2,4-triazole;MLS-0146223.0001;3-(2-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole;2-METHOXY-1-(4-METHYLTHIO(2H-2,3,5-TRIAZOLYL))BENZENE;MLS000674392;cid_849683;SCHEMBL1528139;CHEMBL1510663;BDBM45983;YBNPGRKGSRALNF-UHFFFAOYSA-N;5-(2-methoxyphenyl)-3-(methylsulfanyl)-1H-1,2,4-triazole;HMS1605L07;HMS2606M07;MFCD01567402;STL481197;AKOS000408309;AKOS022169169;MS-11352;SMR000297342;3-(2-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazole	221.062283	1.25176	positive	enammol	pluskal_enammol_5004_A19_id
SPSYWCNATOUHJM-UHFFFAOYSA-N	SPSYWCNATOUHJM	CSc1nc2c(cc(Br)cc2)[nH]1	CSc1nc2c(cc(Br)cc2)[nH]1	6-bromo-2-methylsulfanyl-1H-benzimidazole	6-bromo-2-methylsulfanyl-1H-benzimidazole;303140-06-9;6-bromo-2-(methylsulfanyl)-1H-benzimidazole;5-Bromo-2-(methylthio)-1H-benzo[d]imidazole;NSC523987;starbld0044009;MLS000685042;CHEMBL1602021;DTXSID601320304;HMS1586D21;HMS2733B06;STK389406;AKOS003573747;AKOS005152237;NSC-523987;6-bromo-2-(methylthio)-1H-benzimidazole;SMR000291729;5-Bromo-1H-benzimidazol-2-yl methyl sulfide;6-bromo-1H-benzimidazol-2-yl methyl sulfide;AG-670/11901079;SR-01000241990;SR-01000241990-1;6-bromo-2-(methylsulfanyl)-1H-1,3-benzodiazole	241.951331	2.51087	both	enammol	pluskal_enammol_5004_A19_id
LZEDUGNBYKKFCS-UHFFFAOYSA-N	LZEDUGNBYKKFCS	Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1	Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1	SCHEMBL19131316	SCHEMBL19131316;4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid;STL217708;AKOS005136192	280.084792	2.540760000000001	negative	enammol	pluskal_enammol_5004_A19_id
KCLIGQCMXXPFJQ-UHFFFAOYSA-N	KCLIGQCMXXPFJQ	O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1	O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1	872987-33-2	872987-33-2;1-piperidin-1-yl-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone;1-(piperidin-1-yl)-2-((6-(pyridin-4-yl)pyridazin-3-yl)thio)ethanone;1-(piperidin-1-yl)-2-{[6-(pyridin-4-yl)pyridazin-3-yl]sulfanyl}ethan-1-one;ChemDiv3_012224;MLS000678516;CHEMBL1313680;DTXSID401329067;HMS1507L14;HMS2731E23;AKOS024620252;SMR000323993;BRD-K56666507-001-01-2;F2005-0159	314.120132	2.15517	positive	enammol	pluskal_enammol_5004_A19_id
QFSFROYRFHLKEM-UHFFFAOYSA-N	QFSFROYRFHLKEM	C#CC(C)(C)N1CNC(=S)NC1	C#CC(C)(C)N1CNC(=S)NC1	218156-64-0	218156-64-0;5-(2-methylbut-3-yn-2-yl)-1,3,5-triazinane-2-thione;5-(1,1-dimethylprop-2-ynyl)-1,3,5-triazinane-2-thione;Maybridge1_000566;Oprea1_224275;HMS543B16;CCG-44068;SR-01000633933-1	183.083018	0.0929000000000001	positive	enammol	pluskal_enammol_5004_A19_id
BZLBHTVSVNKAJO-UHFFFAOYSA-N	BZLBHTVSVNKAJO	CNC(=O)c1c(-n2cccc2)ccs1	CNC(=O)c1c(-n2cccc2)ccs1	551920-78-6	551920-78-6;N-methyl-3-(1H-pyrrol-1-yl)-2-thiophenecarboxamide;N-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carboxamide;SMR000126048;N-methyl-3-pyrrol-1-ylthiophene-2-carboxamide;MLS000540990;CHEMBL1443981;HMS2338B20;MFCD02187316;AKOS009125706;5R-1013;Z244345748	206.051384	1.6536799999999998	positive	enammol	pluskal_enammol_5004_A19_id
TYWPDVVKWKYPFW-UHFFFAOYSA-N	TYWPDVVKWKYPFW	O=C(O)c1cc2c(cc1)sc(-c1ccccc1)n2	O=C(O)c1cc2c(cc1)sc(-c1ccccc1)n2	2-phenyl-1,3-benzothiazole-5-carboxylic acid	2-phenyl-1,3-benzothiazole-5-carboxylic acid;24851-73-8;2-phenyl-5-Benzothiazolecarboxylic acid;SCHEMBL1744060;DTXSID601278666;STL387862;AKOS022251511;2-Phenylbenzo[d]thiazole-5-carboxylic acid;FT-0721501;AP-970/43492236	255.0354	2.798350000000001	missing	enammol	pluskal_enammol_5004_A20_id
QHGWVYQPFKYXMQ-UHFFFAOYSA-N	QHGWVYQPFKYXMQ	COc1cc2c(cc1)n(C)c(-c1cc3c(cc1)OCO3)c(C(=O)O)c2=O	COc1cc2c(cc1)n(C)c(-c1cc3c(cc1)OCO3)c(C(=O)O)c2=O	2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid	2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid;Oprea1_648018;AE-562/12222918;MLS000704645;CHEMBL1415302;HMS2527P16;2-(1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid;SMR000230458;2-(2H-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	353.089937	1.2905099999999998	missing	enammol	pluskal_enammol_5004_A20_id
IEQACXQPVDWRDR-UHFFFAOYSA-N	IEQACXQPVDWRDR	Cn1c(-c2cc3c(cc2)OCO3)c(C(=O)O)c(=O)c2ccccc21	Cn1c(-c2cc3c(cc2)OCO3)c(C(=O)O)c(=O)c2ccccc21	2-(1,3-benzodioxol-5-yl)-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid	2-(1,3-benzodioxol-5-yl)-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid;Oprea1_128535;AE-562/12222909;MLS000704639;CHEMBL1490095;HMS2528C16;2-(1,3-benzodioxol-5-yl)-1-methyl-4-oxoquinoline-3-carboxylic acid;SMR000230456;2-(2H-1,3-benzodioxol-5-yl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	323.079373	1.74432	missing	enammol	pluskal_enammol_5004_A20_id
NHMLZGFOEYLZEN-UHFFFAOYSA-N	NHMLZGFOEYLZEN	O=c1cc(Cl)cn[nH]1	O=c1cc(Cl)cn[nH]1	5-chloropyridazin-3(2H)-one	5-chloropyridazin-3(2H)-one;660425-07-0;5-Chloropyridazin-3-(2H)-one;5-CHLOROPYRIDAZIN-3-OL;4-chloro-1H-pyridazin-6-one;MFCD12198134;866430-10-6;3(2H)-Pyridazinone, 5-chloro-;5-chloropyridazin-3-one;5-Chloro-pyridazin-3-one;5-chloropyridazin-3(2H)one;SCHEMBL388422;5-Chloro-3(2H)-pyridazinone;5-chloropyridazine-3(2H)-one;5-chloropyridazin-3 (2h)-one;SCHEMBL14250680;DTXSID60601178;CHEBI:194650;NHMLZGFOEYLZEN-UHFFFAOYSA-N;BOC-VAL-LEU-LYS-AMCACETATE;BCP22385;MFCD10698049;AKOS006343757;AKOS015902681;AB61137;CS-W003825;GS-4014;AC-23595;SY014044;AM20100600;FT-0716678;EN300-124398;A810904;J-517407;5-chloro-2,3-dihydropyridazin-3-one	129.99339	1.3231899999999996	missing	enammol	pluskal_enammol_5004_A20_id
LFDLISNVRKBBAW-UHFFFAOYSA-N	LFDLISNVRKBBAW	O=C(O)c1cc2nc3ccccc3nc2cc1	O=C(O)c1cc2nc3ccccc3nc2cc1	phenazine-2-carboxylic acid	phenazine-2-carboxylic acid;2-Phenazinecarboxylic acid;18450-16-3;2-Carboxylic acid phenazine;SCHEMBL4939164;DTXSID50346708;CHEBI:170044;MFCD00703261;AKOS003625583;CCG-245980	224.058577	1.5696499999999998	missing	enammol	pluskal_enammol_5004_A20_id
PDIMQANFBCWNFL-UHFFFAOYSA-N	PDIMQANFBCWNFL	Cc1cnc(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)cc1	Cc1cnc(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)cc1	CBMicro_028067	CBMicro_028067;Oprea1_506440;BIM-0028065.P001;2-(5-methylpyridin-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid	282.064057	1.28937	missing	enammol	pluskal_enammol_5004_A20_id
BKQQGQSNKNLVAL-QVKFZJNVSA-N	BKQQGQSNKNLVAL	CCCc1nc(C)cc(N2CC3c4c(OCC3(C(=O)O)C2)c(OC)ccc4)n1	CCCc1nc(C)cc(N2C[C@@H]3c4c(OC[C@]3(C(=O)O)C2)c(OC)ccc4)n1	(3aR*,9bR*)-6-methoxy-2-(6-methyl-2-propylpyrimidin-4-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-6-methoxy-2-(6-methyl-2-propylpyrimidin-4-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-10-methoxy-4-(6-methyl-2-propylpyrimidin-4-yl)-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	383.184506	1.3437599999999998	both	enammol	pluskal_enammol_5004_A20_id
QTWIEKVYHAEWMK-AUUYWEPGSA-N	QTWIEKVYHAEWMK	CCn1nccc1C(=O)N1CC2c3c(cc(OC)cc3)OCC2(C(=O)O)C1	CCn1nccc1C(=O)N1C[C@@H]2c3c(cc(OC)cc3)OC[C@]2(C(=O)O)C1	(3aR*,9bR*)-2-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-2-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-4-(1-ethyl-1H-pyrazole-5-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	371.148121	0.58036	missing	enammol	pluskal_enammol_5004_A20_id
PXJCGANFXZBADU-UHFFFAOYSA-N	PXJCGANFXZBADU	O=C(O)c1cnc2cc(F)ccc2c1	O=C(O)c1cnc2cc(F)ccc2c1	7-Fluoroquinoline-3-carboxylic acid	7-Fluoroquinoline-3-carboxylic acid;734524-15-3;MFCD09787869;3-Quinolinecarboxylic acid, 7-fluoro-;3-Carboxy-7-fluoroquinoline;SCHEMBL4158038;DTXSID50589173;AMY26422;AKOS006281886;AB52424;7-FLUOROQUINOLINE-3-CARBOXYLICACID;AS-39065;SY227469;CS-0197397;FT-0764986;EN300-384250;A850387	191.038257	1.58897	missing	enammol	pluskal_enammol_5004_A21_id
HOWASUJRYLSSHJ-UHFFFAOYSA-N	HOWASUJRYLSSHJ	Nc1c2ccc(C(F)(F)F)cc2ncc1C(=O)O	Nc1c2ccc(C(F)(F)F)cc2ncc1C(=O)O	4-amino-7-(trifluoromethyl)quinoline-3-carboxylic acid	4-amino-7-(trifluoromethyl)quinoline-3-carboxylic acid;1210338-66-1;HOWASUJRYLSSHJ-UHFFFAOYSA-N;SCHEMBL438818;DTXSID50670691;BBL032634;MFCD16090138;STK935097;AKOS002684139;SB71763;VS-11412;4-amino-7-(trifluoromethyl)quinoline-3-carboxylicacid	256.045962	1.61555	missing	enammol	pluskal_enammol_5004_A21_id
REPCDKMKCSWYLV-UHFFFAOYSA-N	REPCDKMKCSWYLV	Cc1cc(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)ncc1	Cc1cc(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)ncc1	328549-49-1	328549-49-1;2-(4-METHYLPYRIDIN-2-YL)-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID;2-(4-methylpyridin-2-yl)-1,3-dioxoisoindole-5-carboxylic acid;2-(4-methylpyridin-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid;CBMicro_026867;Oprea1_691408;DTXSID60350038;MFCD01162780;STK520519;AKOS001757091;SB65592;BS-37822;BIM-0026756.P001;2-(4-Methyl-2-pyridinyl)-1,3-dioxo-5-isoindolinecarboxylic acid;2-(4-METHYL-2-PYRIDYL)-1,3-DIOXO-5-ISOINDOLINECARBOXYLIC ACID;2-(4-METHYLPYRIDIN-2-YL)-1,3-DIOXOISOINDOLINE-5-CARBOXYLICACID	282.064057	1.28937	missing	enammol	pluskal_enammol_5004_A21_id
KTUNYMWLYJTJJQ-UHFFFAOYSA-N	KTUNYMWLYJTJJQ	Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1C	Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1C	3-(3,4,5-trimethyl-1H-pyrazol-1-yl)benzoic acid	3-(3,4,5-trimethyl-1H-pyrazol-1-yl)benzoic acid;1266378-45-3;3-(3,4,5-trimethylpyrazol-1-yl)benzoic acid;BBL012734;STL163668;AKOS005158839;VS-03490;CS-0359477	230.105528	2.08691	missing	enammol	pluskal_enammol_5004_A21_id
FEZPDPYACXPBAA-UHFFFAOYSA-N	FEZPDPYACXPBAA	CCn1c(N2CCC(c3nc(C(C)C)no3)CC2)nc2c1ncc(C(=O)O)c2	CCn1c(N2CCC(c3nc(C(C)C)no3)CC2)nc2c1ncc(C(=O)O)c2	3-ethyl-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	384.190989	2.06664	both	enammol	pluskal_enammol_5004_A21_id
AHQRDYSZMSEDQL-DYESRHJHSA-N	AHQRDYSZMSEDQL	COc1cccc2c1OCC1(C(=O)O)CN(Cc3cccc(C)c3)CC21	COc1cccc2c1OC[C@]1(C(=O)O)CN(Cc3cccc(C)c3)C[C@H]21	(3aR*,9bR*)-6-methoxy-2-(3-methylbenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-6-methoxy-2-(3-methylbenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-10-methoxy-4-[(3-methylphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	353.162708	1.97747	missing	enammol	pluskal_enammol_5004_A21_id
QBXUJMQJMPPRCC-AUUYWEPGSA-N	QBXUJMQJMPPRCC	COc1cc2c(cc1)C1CN(C(=O)c3cc(C)nn3C)CC1(C(=O)O)CO2	COc1cc2c(cc1)[C@H]1CN(C(=O)c3cc(C)nn3C)C[C@@]1(C(=O)O)CO2	(3aR*,9bR*)-2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	371.148121	0.3511700000000003	missing	enammol	pluskal_enammol_5004_A21_id
VIJIWOIRYKEBJN-UHFFFAOYSA-N	VIJIWOIRYKEBJN	COCCOc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1	COCCOc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1	4-[4-(2-methoxyethoxy)phenyl]quinoline-3-carboxylic acid	4-[4-(2-methoxyethoxy)phenyl]quinoline-3-carboxylic acid	323.115758	2.299640000000001	missing	enammol	pluskal_enammol_5004_A21_id
TVUFPZOJUJGDDD-UHFFFAOYSA-N	TVUFPZOJUJGDDD	Cc1nc2c(ccc(C(=O)O)c2)s1	Cc1nc2c(ccc(C(=O)O)c2)s1	24851-69-2	24851-69-2;2-Methylbenzo[d]thiazole-5-carboxylic acid;2-methyl-1,3-benzothiazole-5-carboxylic acid;2-Methyl-benzothiazole-5-carboxylic acid;5-Benzothiazolecarboxylic acid, 2-methyl-;2-methylbenzothiazole-5-carboxylic acid;SMR000015267;MLS000030206;MFCD00498510;5-benzothiazolecarboxylic acid,2-methyl-;cid_649953;SCHEMBL1105986;CHEMBL1480093;BDBM87603;DTXSID50349491;TVUFPZOJUJGDDD-UHFFFAOYSA-N;HMS2396B08;BCP09144;AKOS000320290;CS-W019372;FS-1873;2-Methylbenzo[d]thiazole-5-carboxylicacid;AC-30493;AM803578;SY062928;BB 0254413;FT-0698090;EN300-321529;5-Benzothiazolecarboxylicacid,2-methyl-(8CI,9CI);J-015699;InChI=1/C9H7NO2S/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4H,1H3,(H,11,12	193.019749	1.76508	missing	enammol	pluskal_enammol_5004_A22_id
AFLZKGMZZBXNDQ-UHFFFAOYSA-N	AFLZKGMZZBXNDQ	Nc1c2cccc(C(F)(F)F)c2ncc1C(=O)O	Nc1c2cccc(C(F)(F)F)c2ncc1C(=O)O	1049127-39-0	1049127-39-0;4-amino-8-(trifluoromethyl)quinoline-3-carboxylic acid;4-AMINO-8-(TRIFLUOROMETHYL)-3-QUINOLINECARBOXYLIC ACID;DTXSID80656509;AFLZKGMZZBXNDQ-UHFFFAOYSA-N;ZRB12739;BBL032261;MFCD12827505;STK933574;AKOS002337240;SB70564;VS-11110;4-amino-8-(trifluoromethyl)quinoline-3-carboxylicacid	256.045962	1.61555	missing	enammol	pluskal_enammol_5004_A22_id
SXOIZJNMOXKUGH-UHFFFAOYSA-N	SXOIZJNMOXKUGH	CC(C)c1cccc2c(N)c(C(=O)O)cnc12	CC(C)c1cccc2c(N)c(C(=O)O)cnc12	4-amino-8-isopropylquinoline-3-carboxylic acid	4-amino-8-isopropylquinoline-3-carboxylic acid;1279218-90-4;4-amino-8-propan-2-ylquinoline-3-carboxylic acid;4-amino-8-(propan-2-yl)quinoline-3-carboxylic acid;BBL033009;STL373046;AKOS005188617;SB70832;VS-11731;CS-0329100;4-amino-8-isopropylquinoline-3-carboxylicacid	230.105528	1.72015	missing	enammol	pluskal_enammol_5004_A22_id
RWHOUAUZXMXDEZ-UHFFFAOYSA-N	RWHOUAUZXMXDEZ	Cc1c(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)nccc1	Cc1c(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)nccc1	Oprea1_367989	Oprea1_367989;MLS001173424;CHEMBL1536125;HMS2867E09;STL330111;AKOS001595574;SMR000538974;SR-01000217063;SR-01000217063-1;2-(3-methylpyridin-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid	282.064057	1.28937	missing	enammol	pluskal_enammol_5004_A22_id
MTRRSPDOJDFQDH-UHFFFAOYSA-N	MTRRSPDOJDFQDH	CCn1c(-c2cc3c(nc2)N(C)CC3)nc2c1ncc(C(=O)O)c2	CCn1c(-c2cc3c(nc2)N(C)CC3)nc2c1ncc(C(=O)O)c2	3-ethyl-2-{1-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-5-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-{1-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-5-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	323.138225	0.9052299999999998	missing	enammol	pluskal_enammol_5004_A22_id
ODFXNDHRQYXPFL-UHFFFAOYSA-N	ODFXNDHRQYXPFL	CC(C)Cn1c(=O)n(CC(=O)Nc2ccccc2F)c2c1ncc(C(=O)O)c2	CC(C)Cn1c(=O)n(CC(=O)Nc2ccccc2F)c2c1ncc(C(=O)O)c2	1-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-3-isobutyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid	1-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-3-isobutyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-{[(2-fluorophenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	386.139033	2.36615	missing	enammol	pluskal_enammol_5004_A22_id
WFFJKGLPHGXRDH-UHFFFAOYSA-N	WFFJKGLPHGXRDH	CCc1nccn1CCn1c(=O)n(C(CC)CC)c2c1cc(C(=O)O)cn2	CCc1nccn1CCn1c(=O)n(C(CC)CC)c2c1cc(C(=O)O)cn2	CHEMBL4971718	CHEMBL4971718;1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(1-ethylpropyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	371.19574	3.078450000000001	missing	enammol	pluskal_enammol_5004_A22_id
UTXPDZFPPUZUBK-OXQOHEQNSA-N	UTXPDZFPPUZUBK	COc1cccc2c1OCC1(C(=O)O)CN(Cc3cc(F)ccc3)CC21	COc1cccc2c1OC[C@]1(C(=O)O)CN(Cc3cc(F)ccc3)C[C@H]21	(2R,6R)-4-[(3-fluorophenyl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	(2R,6R)-4-[(3-fluorophenyl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	357.137636	1.86286	positive	enammol	pluskal_enammol_5004_A22_id
MGAJBJJJURFLMB-UHFFFAOYSA-N	MGAJBJJJURFLMB	Cc1cc(=O)[nH]c2c1cc(C(=O)O)cc2	Cc1cc(=O)[nH]c2c1cc(C(=O)O)cc2	SCHEMBL8919858	SCHEMBL8919858;MFCD09222122;AKOS002673963;2-hydroxy-4-methylquinoline-6-carboxylic acid	203.058243	1.89677	missing	enammol	pluskal_enammol_5004_B3_id
PPDTZYUTKIMTJM-UHFFFAOYSA-N	PPDTZYUTKIMTJM	CCc1c(CC)nc2cc(C(=O)O)ccc2n1	CCc1c(CC)nc2cc(C(=O)O)ccc2n1	2,3-diethylquinoxaline-6-carboxylic acid	2,3-diethylquinoxaline-6-carboxylic acid;694506-87-1;2,3-Diethyl-quinoxaline-6-carboxylic acid;MLS000336606;MFCD03450169;SMR000248218;cid_772501;CHEMBL1321638;BDBM63316;HMS1698H13;HMS2578N09;AKOS000117034;2,3-diethylquinoxaline-6-carboxylicacid;2,3-diethyl-6-quinoxalinecarboxylic acid;CS-0220904;EN300-07839;2,3-diethyl-quinoxaline-6-carboxylic acid, AldrichCPR;Z55723244;F3284-8055	230.105528	1.86025	missing	enammol	pluskal_enammol_5004_B3_id
KSYFZAMZMXPMQD-UHFFFAOYSA-N	KSYFZAMZMXPMQD	Nc1c2cc(C(F)(F)F)ccc2ncc1C(=O)O	Nc1c2cc(C(F)(F)F)ccc2ncc1C(=O)O	4-amino-6-(trifluoromethyl)quinoline-3-carboxylic acid	4-amino-6-(trifluoromethyl)quinoline-3-carboxylic acid;1215999-02-2;KSYFZAMZMXPMQD-UHFFFAOYSA-N;starbld0035640;SCHEMBL439948;DTXSID40673691;BBL032413;MFCD13704760;STK933323;AKOS005175398;VS-11230;BB 0241044;CS-0366791;4-Amino-6-trifluoromethyl-quinoline-3-carbox ylic acid	256.045962	1.61555	missing	enammol	pluskal_enammol_5004_B3_id
QMLVECGLEOSESV-VXGBXAGGSA-N	QMLVECGLEOSESV	CN1CC2CC1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1	CN1C[C@H]2C[C@@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1	1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid	"1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;138808-76-1;3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-(5-Methyl-2,5-diazabicyclo[2.2.1]hept-2-yl)-4-oxo-, (1R)-, MonoMethanesulfonate (9CI);1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;CHEMBL156592;SCHEMBL16518619;BBL010826;STK631371;AKOS005563538;SB48897;BRD-K17696061-001-01-5;""1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid"""	357.14887	2.10255	missing	enammol	pluskal_enammol_5004_B3_id
MAZZTFBCNJSBIM-UHFFFAOYSA-N	MAZZTFBCNJSBIM	Cc1cc(=O)oc2c1c(C)nn2-c1cccc(C(=O)O)c1	Cc1cc(=O)oc2c1c(C)nn2-c1cccc(C(=O)O)c1	3-(3,4-Dimethyl-6-oxo-6H-pyrano[2,3-c]pyrazol-1-yl)-benzoic acid	3-(3,4-Dimethyl-6-oxo-6H-pyrano[2,3-c]pyrazol-1-yl)-benzoic acid;354557-58-7;3-(3,4-dimethyl-6-oxopyrano[2,3-c]pyrazol-1-yl)benzoic acid;3-(3,4-dimethyl-6-oxopyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid;Oprea1_126109;CCG-19718;STL378562;AKOS000112871;EU-0043872;SR-01000483999;SR-01000483999-1;3-(3,4-dimethyl-6-oxopyrano[2,3-c]pyrazol-1(6H)-yl)benzoicacid;3-{3,4-dimethyl-6-oxo-1H,6H-pyrano[2,3-c]pyrazol-1-yl}benzoic acid	284.079707	2.41107	missing	enammol	pluskal_enammol_5004_B3_id
BKZOWFZEGQHCDD-UHFFFAOYSA-N	BKZOWFZEGQHCDD	CCn1c(N2CCC(C(O)c3cccs3)CC2)nc2c1ncc(C(=O)O)c2	CCn1c(N2CCC(C(O)c3cccs3)CC2)nc2c1ncc(C(=O)O)c2	3-ethyl-2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	386.141262	2.24245	missing	enammol	pluskal_enammol_5004_B3_id
CXDCFWYMEXWNMQ-LLVKDONJSA-N	CXDCFWYMEXWNMQ	CCC(CC)n1c(=O)n(CC(O)CO)c2c1ncc(C(=O)O)c2	CCC(CC)n1c(=O)n(C[C@@H](O)CO)c2c1ncc(C(=O)O)c2	NCGC00431323-01	NCGC00431323-01;1-[(2R)-2,3-dihydroxypropyl]-3-(1-ethylpropyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	323.148121	1.02726	missing	enammol	pluskal_enammol_5004_B3_id
WVCXWEHPBMZVKM-UHFFFAOYSA-N	WVCXWEHPBMZVKM	CCn1c(NCC2CC(=O)N(C3CCCC3)C2)nc2c1ncc(C(=O)O)c2	CCn1c(NCC2CC(=O)N(C3CCCC3)C2)nc2c1ncc(C(=O)O)c2	2-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	2-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	371.19574	1.488659999999999	missing	enammol	pluskal_enammol_5004_B3_id
YVNAXNPXBKTCHH-UHFFFAOYSA-N	YVNAXNPXBKTCHH	CC1=CC(=O)N(c2cccc(C(=O)O)c2)C1=O	CC1=CC(=O)N(c2cccc(C(=O)O)c2)C1=O	3-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid	3-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid;832740-85-9;3-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid;MFCD04967185;SCHEMBL9246650;3-(3-METHYL-2,5-DIOXO-2,5-DIHYDRO-PYRROL-1-YL)-BENZOIC ACID;BBL038023;STK298901;AKOS000305975;EN300-83651;3-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoicacid	231.053158	0.76898	missing	enammol	pluskal_enammol_5004_B4_id
VYVHTXFABCPSLO-UHFFFAOYSA-N	VYVHTXFABCPSLO	Nc1c(C(=O)O)cc(-n2cccn2)cc1	Nc1c(C(=O)O)cc(-n2cccn2)cc1	2-amino-5-(1H-pyrazol-1-yl)benzoic acid	2-amino-5-(1H-pyrazol-1-yl)benzoic acid;169045-03-8;Benzoic acid, 2-amino-5-(1H-pyrazol-1-yl)- (9CI);2-amino-5-pyrazol-1-ylbenzoic acid;SCHEMBL8296716;STK694739;AKOS005606008;CS-0336895;benzoic acid,2-amino-5-(1H-pyrazol-1-yl)-	203.069477	0.5273699999999999	missing	enammol	pluskal_enammol_5004_B4_id
JDMVKIDVDBNUND-UHFFFAOYSA-N	JDMVKIDVDBNUND	O=C(O)c1cc2c(cc1)C(=O)N(c1ccc(Nc3ccccc3)cc1)C2=O	O=C(O)c1cc2c(cc1)C(=O)N(c1ccc(Nc3ccccc3)cc1)C2=O	Oprea1_627699	Oprea1_627699;MLS001173436;CHEMBL1601518;SCHEMBL10189837;HMS2879G23;STK758144;AKOS005614497;SMR000538975;SR-01000108455;SR-01000108455-1;2-(4-ANILINOPHENYL)-1,3-DIOXO-5-ISOINDOLINECARBOXYLIC ACID;1,3-dioxo-2-[4-(phenylamino)phenyl]-2,3-dihydro-1H-isoindole-5-carboxylic acid	358.095357	2.6230400000000005	missing	enammol	pluskal_enammol_5004_B4_id
WDYIDXRRLHPBBQ-UHFFFAOYSA-N	WDYIDXRRLHPBBQ	O=C(O)c1c(-c2ccccn2)n(-c2ccccc2C(F)(F)F)nn1	O=C(O)c1c(-c2ccccn2)n(-c2ccccc2C(F)(F)F)nn1	1326844-83-0	1326844-83-0;5-(pyridin-2-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid;5-pyridin-2-yl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid;5-(Pyridin-2-yl)-1-(2-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxylic acid;STL130084;AKOS005740087;BS-5954;CS-0324521;5-(2-pyridyl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid;5-(pyridin-2-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylicacid	334.06776	2.3668499999999995	missing	enammol	pluskal_enammol_5004_B4_id
AREMGPKNVVDOAX-UHFFFAOYSA-N	AREMGPKNVVDOAX	CCc1ccccc1-n1nnc(C(=O)O)c1-c1ccccn1	CCc1ccccc1-n1nnc(C(=O)O)c1-c1ccccn1	1351809-37-4	1351809-37-4;1-(2-ethylphenyl)-5-(pyridin-2-yl)-1H-1,2,3-triazole-4-carboxylic acid;1-(2-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid;1-(2-ethylphenyl)-5-pyridin-2-yl-1H-1,2,3-triazole-4-carboxylic acid;CHEMBL3444384;STL143168;AKOS005740021;BS-5305;CS-0328892;1-(2-ethylphenyl)-5-(pyridin-2-yl)-1H-1,2,3-triazole-4-carboxylicacid	294.111676	1.91045	missing	enammol	pluskal_enammol_5004_B4_id
PDENVIRNYTUJFX-UHFFFAOYSA-N	PDENVIRNYTUJFX	CCc1c(C)[nH]n(-c2c(C)ccc(C(=O)O)c2)c1=O	CCc1c(C)[nH]n(-c2c(C)ccc(C(=O)O)c2)c1=O	1015844-33-3	1015844-33-3;3-(4-Ethyl-5-hydroxy-3-methyl-pyrazol-1-yl)-4-methyl-benzoic acid;3-(4-Ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)-4-methylbenzoic acid;3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)-4-methylbenzoic acid;AKOS000113101;3-(4-Ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)-4-methylbenzoicacid	260.116092	2.5340800000000003	missing	enammol	pluskal_enammol_5004_B4_id
CDJCZJQJSWZZGW-UHFFFAOYSA-N	CDJCZJQJSWZZGW	CCOCCn1c(=O)n(Cc2nccc(OC)c2)c2c1ncc(C(=O)O)c2	CCOCCn1c(=O)n(Cc2nccc(OC)c2)c2c1ncc(C(=O)O)c2	HMS3986A10	HMS3986A10;NCGC00431687-01;3-(2-ethoxyethyl)-1-[(4-methoxypyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;3-(2-ethoxyethyl)-1-[(4-methoxypyridin-2-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	372.14337	1.28424	missing	enammol	pluskal_enammol_5004_B4_id
IXXGIXHCOHONLP-UHFFFAOYSA-N	IXXGIXHCOHONLP	CCOCCn1c(=O)n(Cc2noc(C(C)(C)C)n2)c2c1ncc(C(=O)O)c2	CCOCCn1c(=O)n(Cc2noc(C(C)(C)C)n2)c2c1ncc(C(=O)O)c2	NCGC00429575-01	NCGC00429575-01;1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	389.169919	1.96884	missing	enammol	pluskal_enammol_5004_B4_id
XPIJWUTXQAGSLK-UHFFFAOYSA-N	XPIJWUTXQAGSLK	CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C	CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C	Ozenoxacin	"Ozenoxacin;245765-41-7;Xepi;T-3912;T 3912;1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxoquinoline-3-carboxylic acid;GF-001001-00;V0LH498RFO;1-cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)pyridin-3-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;Ozenoxacin Cream;Ozenoxacin [INN];Ozenoxacin [INN:JAN];UNII-V0LH498RFO;Ozadub;1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;Xepi (TN);OZENOXACIN [MI];""Ozenoxacin; T-3912"";OZENOXACIN [JAN];OZENOXACIN [USAN];OZENOXACIN [WHO-DD];Ozenoxacin (JAN/USAN/INN);SCHEMBL1711829;CHEMBL3990047;OZENOXACIN [ORANGE BOOK];GTPL10841;DTXSID00947446;CHEBI:136050;BCP16621;EX-A2693;VJA76541;WHO 8788;s6582;AKOS032947315;AT18754;DB12924;SB16801;NCGC00532517-01;AC-37196;BS-16742;DA-31712;HY-14957;Ozenoxacin 100 microg/mL in Acetonitrile;CS-0003657;FT-0701296;D09544;EN300-19855478;Q17125399;""GF-001001-00; M-5120; T-3912; GF-00100100;T3912;T 3912"";1-cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)-3-pyridinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid;3-QUINOLINECARBOXYLIC ACID, 1-CYCLOPROPYL-1,4-DIHYDRO-8-METHYL-7-(5-METHYL-6-(METHYLAMINO)-3-PYRIDINYL)-4-OXO-"	363.158292	3.3018500000000017	missing	enammol	pluskal_enammol_5004_B5_id
QFFGVLORLPOAEC-UHFFFAOYSA-N	QFFGVLORLPOAEC	NC1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	NC1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	SCHEMBL725804	SCHEMBL725804;DTXSID10870352;BCP04469;NCGC00389224-01;FT-0700972;7-(3-Aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride;BCP04269;AKOS037645063;AS-56741;Besifloxacin hydrochloride, >=98% (HPLC);FT-0663073;J-700152	393.125547	3.1808500000000013	missing	enammol	pluskal_enammol_5004_B5_id
SNHCYVGJJIKKNG-UHFFFAOYSA-N	SNHCYVGJJIKKNG	O=C(O)c1c[nH]c2cc3c(cc2c1=O)OCO3	O=C(O)c1c[nH]c2cc3c(cc2c1=O)OCO3	19746-58-8	19746-58-8;5,8-Dihydro-8-oxo-2H-1,3-dioxolo(4,5-g)quinoline-7-carboxylic acid;26893-27-6;8-hydroxy-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid;8-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid;4-Hydroxy-6,7-methylenedioxyquinoline-3-carboxylic acid;8-Hydroxy[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid;5,8-dihydro-8-oxo-2H-1,3-dioxolo[4,5-g]quinoline-7-carboxylic acid;SCHEMBL241594;SCHEMBL9319102;DTXSID10173431;BBL032048;STL372967;AKOS005842503;AKOS015955909;VS-10944;CS-0361166;6,7-methylenedioxy-4(1H)-quinolone-3-carboxylic acid;4-hydroxy-6,7- methylenedioxy-3-quinolinecarboxylic acid;4-Hydroxy-6,7-methylenedioxy-3-quinolinecarboxylic acid;8-Hydroxy[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid #;8-Oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid;1,3-Dioxolo(4,5-g)quinoline-7-carboxylic acid, 5,8-dihydro-8-oxo-;8-HYDROXY-2H-[1,3]DIOXOLO[4,5-G]QUINOLINE-7-CARBOXYLIC ACID	233.032422	0.4469399999999999	missing	enammol	pluskal_enammol_5004_B5_id
DTGFDMHLQGULMA-UHFFFAOYSA-N	DTGFDMHLQGULMA	Cc1c(C(=O)O)c(-c2ccccc2)c2cc(Cl)ccc2n1	Cc1c(C(=O)O)c(-c2ccccc2)c2cc(Cl)ccc2n1	6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid	6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid;CHEMBL1738980;6-Chloranyl-2-Methyl-4-Phenyl-Quinoline-3-Carboxylic Acid;6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid;CBMicro_027736;5M8;Oprea1_112956;Oprea1_202474;SCHEMBL21083000;DTGFDMHLQGULMA-UHFFFAOYSA-N;BDBM50197091;STK411107;AKOS003264212;312758-85-3;BIM-0027634.P001;SR-01000395844;SR-01000395844-1;Q27455852;6-Chloro-2-methyl-4-phenyl-3-quinolinecarboxylic acid #;hydrazinium 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate	297.055656	3.6439600000000025	missing	enammol	pluskal_enammol_5004_B5_id
GYWPRLUVEXQBRL-UHFFFAOYSA-N	GYWPRLUVEXQBRL	O=C(O)c1cc(-n2cccn2)c(F)cc1	O=C(O)c1cc(-n2cccn2)c(F)cc1	4-Fluoro-3-pyrazol-1-yl-benzoic acid	4-Fluoro-3-pyrazol-1-yl-benzoic acid;4-fluoro-3-(1H-pyrazol-1-yl)benzoic acid;957263-74-0;4-fluoro-3-pyrazol-1-ylbenzoic acid;GYWPRLUVEXQBRL-UHFFFAOYSA-N;STK522497;AKOS000301929;4-fluoro-3-(1H-pyrazol-1-yl)benzoicacid;CS-0325602;Benzoic acid, 4-fluoro-3-(1H-pyrazol-1-yl)-	206.049156	1.46488	missing	enammol	pluskal_enammol_5004_B5_id
JMZXWBARFLNAPC-UHFFFAOYSA-N	JMZXWBARFLNAPC	O=C(O)c1c2nc(-n3cccc3)sc2cc(F)c1	O=C(O)c1c2nc(-n3cccc3)sc2cc(F)c1	6-fluoro-2-(1H-pyrrol-1-yl)benzo[d]thiazole-4-carboxylic acid	6-fluoro-2-(1H-pyrrol-1-yl)benzo[d]thiazole-4-carboxylic acid;1322604-98-7;6-fluoro-2-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid;6-fluoro-2-(1H-pyrrol-1-yl)-1,3-benzothiazole-4-carboxylic acid;starbld0038688;BBL033111;STL249682;AKOS025285752;VS-11821	262.021227	2.2511600000000005	missing	enammol	pluskal_enammol_5004_B5_id
AJCKJWUCJOJPQA-UHFFFAOYSA-N	AJCKJWUCJOJPQA	O=C(O)c1c(-c2ccccn2)n(-c2cccc(C(F)(F)F)c2)nn1	O=C(O)c1c(-c2ccccn2)n(-c2cccc(C(F)(F)F)c2)nn1	1326922-71-7	1326922-71-7;5-(pyridin-2-yl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid;5-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid;AJCKJWUCJOJPQA-UHFFFAOYSA-N;STL130087;AKOS005740114;BS-5955;5-(2-pyridyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid;5-(pyridin-2-yl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylicacid	334.06776	2.3668500000000003	missing	enammol	pluskal_enammol_5004_B5_id
TWJOGCKSGGEWBP-UHFFFAOYSA-N	TWJOGCKSGGEWBP	O=C(O)c1cc2c(nc1)n(CCc1ccccn1)c(=O)n2CCCCCF	O=C(O)c1cc2c(nc1)n(CCc1ccccn1)c(=O)n2CCCCCF	1-(5-fluoropentyl)-2-oxo-3-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid	1-(5-fluoropentyl)-2-oxo-3-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-(5-fluoropentyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	372.159769	3.035750000000002	missing	enammol	pluskal_enammol_5004_B5_id
UYQIRJWFRMCAID-UHFFFAOYSA-N	UYQIRJWFRMCAID	O=C(O)c1cnc2ccc(Cl)cc2c1	O=C(O)c1cnc2ccc(Cl)cc2c1	6-CHLOROQUINOLINE-3-CARBOXYLIC ACID	6-CHLOROQUINOLINE-3-CARBOXYLIC ACID;118791-14-3;MFCD09787826;3-Quinolinecarboxylic acid, 6-chloro-;6-chloro-3-quinolinecarboxylic acid;SCHEMBL2306751;DTXSID40557846;UYQIRJWFRMCAID-UHFFFAOYSA-N;2,3-Difluoro-4-methylbenzylalcohol;AMY13384;AKOS015850438;AB52327;CS-W008667;FS-3690;SY046768;FT-0645758;EN300-243389;6-Chloroquinoline-3-carboxylic acid, AldrichCPR;A804097;J-518664	207.008706	2.10327	missing	enammol	pluskal_enammol_5004_B6_id
YPYGOIBPYXRZJA-UHFFFAOYSA-N	YPYGOIBPYXRZJA	O=C(O)c1cnc2cc(C(F)(F)F)ccc2c1	O=C(O)c1cnc2cc(C(F)(F)F)ccc2c1	7-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLIC ACID	7-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLIC ACID;71082-51-4;MFCD11042923;SCHEMBL22376;CHEMBL3228134;DTXSID70652878;AKOS015852928;DS-0604;FS-2883;SB71621;SY105087;CS-0156838;FT-0645488;A837068;J-519053	241.035063	2.4139600000000003	missing	enammol	pluskal_enammol_5004_B6_id
HJZQAVNPDAQMBD-UHFFFAOYSA-N	HJZQAVNPDAQMBD	Nc1c(C(=O)O)cc2cc(Br)ccc2n1	Nc1c(C(=O)O)cc2cc(Br)ccc2n1	2-AMINO-6-BROMOQUINOLINE-3-CARBOXYLIC ACID	2-AMINO-6-BROMOQUINOLINE-3-CARBOXYLIC ACID;1785089-94-2;AKOS024039440	265.96909	1.4139600000000003	missing	enammol	pluskal_enammol_5004_B6_id
LPBXAJXQNOWTCU-UHFFFAOYSA-N	LPBXAJXQNOWTCU	O=C(O)c1c(-c2cnccc2)n(-c2ccccc2C(F)(F)F)nn1	O=C(O)c1c(-c2cnccc2)n(-c2ccccc2C(F)(F)F)nn1	1338653-66-9	1338653-66-9;5-(pyridin-3-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid;5-pyridin-3-yl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid;STL143146;AKOS005740063;BS-5952;5-(3-pyridyl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid;5-(pyridin-3-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylicacid	334.06776	2.3668500000000003	missing	enammol	pluskal_enammol_5004_B6_id
JUKPUIPLLAABSL-UHFFFAOYSA-N	JUKPUIPLLAABSL	CCn1c(-c2ccccc2C(=O)N(C(C)C)C(C)C)nc2c1ncc(C(=O)O)c2	CCn1c(-c2ccccc2C(=O)N(C(C)C)C(C)C)nc2c1ncc(C(=O)O)c2	2-{2-[bis(propan-2-yl)carbamoyl]phenyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	2-{2-[bis(propan-2-yl)carbamoyl]phenyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	394.200491	3.157540000000001	missing	enammol	pluskal_enammol_5004_B6_id
RSKBOXPKGZRSEZ-UHFFFAOYSA-N	RSKBOXPKGZRSEZ	Cc1cc(C)nc(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)n1	Cc1cc(C)nc(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)n1	CBMicro_026765	CBMicro_026765;Oprea1_816748;CHEMBL4940612;STK332232;BIM-0026572.P001;2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid	297.074956	0.93808	missing	enammol	pluskal_enammol_5004_B6_id
FMNRCZSCXVZXNY-FZKQIMNGSA-N	FMNRCZSCXVZXNY	COc1cc2c(cc1)C1CN(C(=O)c3c(C)ncs3)CC1(C(=O)O)CO2	COc1cc2c(cc1)[C@H]1CN(C(=O)c3c(C)ncs3)C[C@@]1(C(=O)O)CO2	(3aR*,9bR*)-7-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-7-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-11-methoxy-4-(4-methyl-1,3-thiazole-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	374.093643	1.0741699999999998	missing	enammol	pluskal_enammol_5004_B6_id
MQMXDHMZUKAINM-UHFFFAOYSA-N	MQMXDHMZUKAINM	Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1N=Nc1cc([N+](=O)[O-])ccc1	Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1N=Nc1cc([N+](=O)[O-])ccc1	3-{3,5-dimethyl-4-[2-(3-nitrophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzoic acid	3-{3,5-dimethyl-4-[2-(3-nitrophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzoic acid	365.112404	3.0149700000000017	missing	enammol	pluskal_enammol_5004_B6_id
NHWREWFNNXLTDT-UHFFFAOYSA-N	NHWREWFNNXLTDT	Nc1nc2c(cc(CC(=O)O)cc2)s1	Nc1nc2c(cc(CC(=O)O)cc2)s1	30132-15-1	30132-15-1;(2-Aminobenzothiazol-6-yl)acetic acid;2-(2-Aminobenzo[d]thiazol-6-yl)acetic acid;2-(2-amino-1,3-benzothiazol-6-yl)acetic acid;(2-Amino-benzothiazol-6-yl)-acetic acid;2-Amino-6-(carboxymethyl)benzothiazole;(2-amino-1,3-benzothiazol-6-yl)acetic acid;MFCD04035548;2-aminobenzothiazole-6-acetic acid;6-Benzothiazoleacetic acid, 2-amino-;TimTec1_007304;SCHEMBL73741;NHWREWFNNXLTDT-UHFFFAOYSA-N;HMS1554L22;CS-B1828;BBL030201;STL373350;AKOS000301021;CCG-116139;FS-1881;SY012567;2-(2-Aminobenzo[d]thiazol-6-yl)aceticacid;EU-0016784;FT-0711420;EN300-173017	208.030648	0.6418600000000003	positive	enammol	pluskal_enammol_5004_B7_id
ZRWXRQUSQLYWAS-UHFFFAOYSA-N	ZRWXRQUSQLYWAS	CCc1c(C)n(-c2cccc(C(=O)O)c2)nc1C	CCc1c(C)n(-c2cccc(C(=O)O)c2)nc1C	3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid	3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid;1266405-58-6;3-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoic acid;MFCD13224680;AKOS005158045;BS-14863;CS-0161238;D80802;EN300-123349;3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)benzoicacid;Z134873456	244.121178	2.34089	missing	enammol	pluskal_enammol_5004_B7_id
QLCZAJSVMHLEPW-UHFFFAOYSA-N	QLCZAJSVMHLEPW	Nc1c(C(=O)O)cc2ccc(Br)cc2n1	Nc1c(C(=O)O)cc2ccc(Br)cc2n1	2-AMINO-7-BROMOQUINOLINE-3-CARBOXYLIC ACID	2-AMINO-7-BROMOQUINOLINE-3-CARBOXYLIC ACID;2010983-71-6;AKOS027473389	265.96909	1.41396	missing	enammol	pluskal_enammol_5004_B7_id
FKGDISVQVSGAAE-UHFFFAOYSA-N	FKGDISVQVSGAAE	O=C(O)c1c(Cl)ccc(-n2cc(Br)cn2)c1	O=C(O)c1c(Cl)ccc(-n2cc(Br)cn2)c1	5-(4-bromo-1H-pyrazol-1-yl)-2-chlorobenzoic acid	5-(4-bromo-1H-pyrazol-1-yl)-2-chlorobenzoic acid;STK255890;AKOS002343059	299.930117	2.741680000000001	missing	enammol	pluskal_enammol_5004_B7_id
UTUQZGIBIZHSLL-UHFFFAOYSA-N	UTUQZGIBIZHSLL	O=C(O)c1c(-c2ccncc2)n(-c2cc(C(F)(F)F)c(Cl)cc2)nn1	O=C(O)c1c(-c2ccncc2)n(-c2cc(C(F)(F)F)c(Cl)cc2)nn1	1326937-41-0	1326937-41-0;1-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylic acid;1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid;1-(4-Chloro-3-(trifluoromethyl)phenyl)-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylic acid;1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yl-1H-1,2,3-triazole-4-carboxylic acid;CHEMBL3443169;UTUQZGIBIZHSLL-UHFFFAOYSA-N;STL130111;AKOS005740239;BS-6693;CS-0324511;1-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylicacid	368.028788	3.0202500000000017	missing	enammol	pluskal_enammol_5004_B7_id
RVMFZNVIRNBHQI-UHFFFAOYSA-N	RVMFZNVIRNBHQI	CCC1=NOC(Cn2c(=O)n(CCc3ccccn3)c3c2cc(C(=O)O)cn3)C1	CCC1=NOC(Cn2c(=O)n(CCc3ccccn3)c3c2cc(C(=O)O)cn3)C1	NCGC00430907-01	NCGC00430907-01;1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	395.159354	2.45085	missing	enammol	pluskal_enammol_5004_B7_id
ZWHHBRKAHNHHDN-UHFFFAOYSA-N	ZWHHBRKAHNHHDN	CCn1c(NCCCn2nc(C)cc2C)nc2c1ncc(C(=O)O)c2	CCn1c(NCCCn2nc(C)cc2C)nc2c1ncc(C(=O)O)c2	2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	342.180424	1.4917799999999997	both	enammol	pluskal_enammol_5004_B7_id
HFROKTNREULFTA-DNVCBOLYSA-N	HFROKTNREULFTA	COc1cc2c(cc1)C1CN(Cc3c(C)nc(C)s3)CC1(C(=O)O)CO2	COc1cc2c(cc1)[C@H]1CN(Cc3c(C)nc(C)s3)C[C@@]1(C(=O)O)CO2	(3aR*,9bR*)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	374.130028	1.68768	missing	enammol	pluskal_enammol_5004_B7_id
WXLOKPIXDUVKBZ-UHFFFAOYSA-N	WXLOKPIXDUVKBZ	Cc1c(C(=O)O)c(=O)c2c(ccc(OC(F)(F)F)c2)n1C	Cc1c(C(=O)O)c(=O)c2c(ccc(OC(F)(F)F)c2)n1C	1,2-Dimethyl-4-oxo-6-(trifluoromethoxy)-1,4-dihydroquinoline-3-carboxylic acid	1,2-Dimethyl-4-oxo-6-(trifluoromethoxy)-1,4-dihydroquinoline-3-carboxylic acid;1958082-61-5;SCHEMBL21430571;WXLOKPIXDUVKBZ-UHFFFAOYSA-N;BS-47899;CS-0377689;F75375;1,2-Dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid	301.056192	2.34336	missing	enammol	pluskal_enammol_5004_B8_id
YTQYZCOYYUQUKG-UHFFFAOYSA-N	YTQYZCOYYUQUKG	O=C(O)c1cc(-n2cc(Br)cn2)ccc1	O=C(O)c1cc(-n2cc(Br)cn2)ccc1	3-(4-bromo-1H-pyrazol-1-yl)benzoic acid	3-(4-bromo-1H-pyrazol-1-yl)benzoic acid;926248-67-1;3-(4-bromopyrazol-1-yl)benzoic acid;BMB24867;AKOS000126866;3-(4-bromo-1H-pyrazol-1-yl)benzoicacid;BS-33201;CS-0207944;EN300-50071;F83024;Z316118686	265.96909	2.08828	positive	enammol	pluskal_enammol_5004_B8_id
NLPZRWDNWKLLCI-UHFFFAOYSA-N	NLPZRWDNWKLLCI	O=C(O)c1cc2c(cc1)sc(=S)[nH]2	O=C(O)c1cc2c(cc1)sc(=S)[nH]2	43023-31-0	43023-31-0;2-MERCAPTO-5-BENZOTHIAZOLECARBOXYLIC ACID;2-sulfanyl-1,3-benzothiazole-5-carboxylic acid;SCHEMBL2031602;SCHEMBL8786188;DTXSID50396480;NLPZRWDNWKLLCI-UHFFFAOYSA-N;STK374877;AKOS003602242;AB08361;2-Mercapto-benzothiazol-5-carboxylic acid;5-benzothiazolecarboxylic acid,2,3-dihydro-2-thioxo-;2-Thioxo-2,3-dihydrobenzo[d]thiazole-5-carboxylic acid;2-Sulfanylidene-2,3-dihydro-1,3-benzothiazole-5-carboxylic acid	210.97617	2.17396	missing	enammol	pluskal_enammol_5004_B8_id
NYVQXNSADABIKL-UHFFFAOYSA-N	NYVQXNSADABIKL	CCCn1cc(C(=O)O)c(=O)c2c1ccc(C)c2	CCCn1cc(C(=O)O)c(=O)c2c1ccc(C)c2	6-methyl-4-oxo-1-propyl-1,4-dihydroquinoline-3-carboxylic acid	6-methyl-4-oxo-1-propyl-1,4-dihydroquinoline-3-carboxylic acid;1092288-97-5;6-methyl-4-oxo-1-propylquinoline-3-carboxylic acid;CHEMBL4462236;STL112269;AKOS002681500;BS-4549;BB 0221597;CS-0335432;6-methyl-4-oxo-1-propyl-1,4-dihydroquinoline-3-carboxylicacid;6-Methyl-4-oxo-1-propyl-1,4-dihydro-quinolin e-3-carboxylic acid	245.105193	2.780170000000001	missing	enammol	pluskal_enammol_5004_B8_id
SUDOBBXXGMPBKF-UHFFFAOYSA-N	SUDOBBXXGMPBKF	O=C(O)c1c(-c2ccncc2)n(-c2c(Cl)ccc(C(F)(F)F)c2)nn1	O=C(O)c1c(-c2ccncc2)n(-c2c(Cl)ccc(C(F)(F)F)c2)nn1	1351779-28-6	1351779-28-6;1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylic acid;1-[2-chloro-5-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid;1-(2-Chloro-5-(trifluoromethyl)phenyl)-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylic acid;1-[2-chloro-5-(trifluoromethyl)phenyl]-5-pyridin-4-yl-1H-1,2,3-triazole-4-carboxylic acid;SUDOBBXXGMPBKF-UHFFFAOYSA-N;STL143189;AKOS005739928;BS-6694;CS-0324475;1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxylicacid	368.028788	3.0202500000000008	missing	enammol	pluskal_enammol_5004_B8_id
PREUKFSNASGPDN-UHFFFAOYSA-N	PREUKFSNASGPDN	CCn1c(N(C)CCc2c(C)ncs2)nc2c1ncc(C(=O)O)c2	CCn1c(N(C)CCc2c(C)ncs2)nc2c1ncc(C(=O)O)c2	3-ethyl-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	345.125946	1.62006	missing	enammol	pluskal_enammol_5004_B8_id
MKIUKGZYBRRCGT-AUUYWEPGSA-N	MKIUKGZYBRRCGT	COc1cccc2c1OCC1(C(=O)O)CN(Cc3c(C)nc(C)s3)CC21	COc1cccc2c1OC[C@]1(C(=O)O)CN(Cc3c(C)nc(C)s3)C[C@H]21	(2R,6R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	(2R,6R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	374.130028	1.68768	missing	enammol	pluskal_enammol_5004_B8_id
SWSIUUIXPSADGX-UHFFFAOYSA-N	SWSIUUIXPSADGX	CNC(=O)c1ccc(Cn2c(=O)n(CCC(C)C)c3c2cc(C(=O)O)cn3)cc1	CNC(=O)c1ccc(Cn2c(=O)n(CCC(C)C)c3c2cc(C(=O)O)cn3)cc1	1-{4-[(methylamino)carbonyl]benzyl}-3-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid	1-{4-[(methylamino)carbonyl]benzyl}-3-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;3-(3-methylbutyl)-1-{[4-(methylcarbamoyl)phenyl]methyl}-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	396.179755	2.65754	missing	enammol	pluskal_enammol_5004_B8_id
SKEXUXOCAHNLRH-UHFFFAOYSA-N	SKEXUXOCAHNLRH	O=C(O)c1c[nH]c2c(ccc(Br)c2)c1=O	O=C(O)c1c[nH]c2c(ccc(Br)c2)c1=O	7-bromo-4-hydroxyquinoline-3-carboxylic acid	7-bromo-4-hydroxyquinoline-3-carboxylic acid;860205-92-1;154326-11-1;7-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;7-Bromo-4-hydroxy-3-quinolinecarboxylic acid;7-bromo-4-oxo-1H-quinoline-3-carboxylic Acid;7-BROMO-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID;7-Bromo-4-hydroxy-3-quinolinecarboxylicacid;SCHEMBL2724263;DTXSID90439340;AMY27571;MFCD02684222;AKOS005141988;SB69087;SB71875;DS-11104;7-bromo-4-hydroxyquinoline-3-carboxylicacid;CS-0131701;FT-0722529;EN300-78097;3-quinolinecarboxylic acid,7-bromo-4-hydroxy-;O11637;A850505;A863349;J-519148;7-bromo-1,4-dihydro-4-oxo-quinolin-3-carboxylic acid;7-Bromo-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid;Z1203042275	266.953105	2.4055600000000004	missing	enammol	pluskal_enammol_5004_B9_id
ULUJVCWYIXGMKJ-UHFFFAOYSA-N	ULUJVCWYIXGMKJ	O=C(O)c1cc2c(cc1)C(=O)N(c1cc3c(cc1)[nH]cc3)C2=O	O=C(O)c1cc2c(cc1)C(=O)N(c1cc3c(cc1)[nH]cc3)C2=O	2-(1H-indol-5-yl)-1,3-dioxoisoindoline-5-carboxylic acid	2-(1H-indol-5-yl)-1,3-dioxoisoindoline-5-carboxylic acid;1219553-80-6;2-(1H-indol-5-yl)-1,3-dioxoisoindole-5-carboxylic acid;2-(1H-indol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid;BBL032597;STK939743;AKOS005669012;VS-11383;CS-0364244	306.064057	1.6935399999999998	missing	enammol	pluskal_enammol_5004_B9_id
XNJADJCONHMIFW-UHFFFAOYSA-N	XNJADJCONHMIFW	Cc1cc(=O)oc2c1c(-c1ccccc1)nn2-c1cccc(C(=O)O)c1	Cc1cc(=O)oc2c1c(-c1ccccc1)nn2-c1cccc(C(=O)O)c1	3-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid	3-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid;3-[4-METHYL-6-OXO-3-PHENYLPYRANO[2,3-C]PYRAZOL-1(6H)-YL]BENZOIC ACID;STK219845;AKOS001789852;3-{4-methyl-6-oxo-3-phenyl-1H,6H-pyrano[2,3-c]pyrazol-1-yl}benzoic acid	346.095357	3.4443400000000013	missing	enammol	pluskal_enammol_5004_B9_id
JJQNDEXNELHKQM-UHFFFAOYSA-N	JJQNDEXNELHKQM	O=C(O)c1c(-c2cnccc2)n(-c2c(Cl)ccc(C(F)(F)F)c2)nn1	O=C(O)c1c(-c2cnccc2)n(-c2c(Cl)ccc(C(F)(F)F)c2)nn1	1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid	1-[2-chloro-5-(trifluoromethyl)phenyl]-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid;MFCD14703476;STK880289;AKOS005638332;BB 0242604;1-(2-Chloro-5-trifluoromethyl-phenyl)-5-pyridi n-3-yl-1H-[1,2,3]triazole-4-carboxylic acid;1223888-94-5	368.028788	3.0202500000000008	missing	enammol	pluskal_enammol_5004_B9_id
CFDLPZDSQUTHOL-UHFFFAOYSA-N	CFDLPZDSQUTHOL	CCn1cc(C(=O)O)c(=O)c2cc(F)c(Sc3ccccc3N)c(F)c21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(Sc3ccccc3N)c(F)c21	7-[(2-aminophenyl)sulfanyl]-1-ethyl-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	7-[(2-aminophenyl)sulfanyl]-1-ethyl-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	376.06932	3.551330000000001	missing	enammol	pluskal_enammol_5004_B9_id
MNVBYWBXIYJNGA-UHFFFAOYSA-N	MNVBYWBXIYJNGA	CCc1c(C)[nH]n(-c2cccc(C(=O)O)c2)c1=O	CCc1c(C)[nH]n(-c2cccc(C(=O)O)c2)c1=O	1005615-03-1	1005615-03-1;3-(4-Ethyl-5-hydroxy-3-methyl-pyrazol-1-yl)-benzoic acid;3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoic acid;3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid;MFCD06196623;DTXSID00388138;STK350695;AKOS000112810;CS-0296559;FT-0737894;EN300-230604;3-(4-ethyl-5-hydroxy-3-methylpyrazol-1-yl)benzoic acid;3-(4-Ethyl-5-hydroxy-3-methyl-pyrazol-1-yl)benzoic acid;3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoicacid;4H-Thieno[2,3-b]thiopyran-4-one,5,6-dihydro-6-methyl-,(6S);Benzoic acid, 3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)-	246.100442	2.28037	missing	enammol	pluskal_enammol_5004_B9_id
QAXGSYDOVFXXPK-UHFFFAOYSA-N	QAXGSYDOVFXXPK	Cc1c(C)c(NC(=O)Cn2c(=O)n(CC(C)C)c3c2cc(C(=O)O)cn3)ccc1	Cc1c(C)c(NC(=O)Cn2c(=O)n(CC(C)C)c3c2cc(C(=O)O)cn3)ccc1	HMS4052E10	HMS4052E10;1-{2-[(2,3-dimethylphenyl)amino]-2-oxoethyl}-3-isobutyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	396.179755	2.73447	missing	enammol	pluskal_enammol_5004_B9_id
GLGYJXDKOKYSSS-UHFFFAOYSA-N	GLGYJXDKOKYSSS	Cc1cc(C)c2ncc(C(=O)O)c(N)c2c1	Cc1cc(C)c2ncc(C(=O)O)c(N)c2c1	4-amino-6,8-dimethylquinoline-3-carboxylic acid	4-amino-6,8-dimethylquinoline-3-carboxylic acid;1171936-13-2;starbld0038317;SCHEMBL437086;DTXSID30656539;BBL032200;MFCD12401895;STK940429;AKOS002682667;VS-11064;BB 0237783;CS-0335167;4-Amino-6,8-dimethyl-quinoline-3-carboxylic  acid	216.089878	1.15888	missing	enammol	pluskal_enammol_5004_B9_id
PURHFVNFMSOIJH-MDZDMXLPSA-N	PURHFVNFMSOIJH	O=C(O)c1cc2ccccc2nc1C=Cc1ccccc1Cl	O=C(O)c1cc2ccccc2nc1/C=C/c1ccccc1Cl	2-[2-(2-chlorophenyl)vinyl]-3-quinolinecarboxylic acid	2-[2-(2-chlorophenyl)vinyl]-3-quinolinecarboxylic acid;AP-355/43470744;2-[(1E)-2-(2-chlorophenyl)ethenyl]quinoline-3-carboxylic acid	309.055656	4.164250000000002	missing	enammol	pluskal_enammol_5004_B10_id
DUQZCVLLRKTZHB-UHFFFAOYSA-N	DUQZCVLLRKTZHB	COc1c(-n2nc(C)cc2C)cc(C(=O)O)cc1	COc1c(-n2nc(C)cc2C)cc(C(=O)O)cc1	3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxybenzoic acid	3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxybenzoic acid;1368667-56-4;3-(3,5-DIMETHYLPYRAZOL-1-YL)-4-METHOXYBENZOIC ACID;starbld0012986;BBL033216;MFCD21998805;STL316065;AKOS022119504;VS-11886;CS-0324436	246.100442	1.37939	positive	enammol	pluskal_enammol_5004_B10_id
AYDPRSBEZLFMKY-UHFFFAOYSA-N	AYDPRSBEZLFMKY	COc1c2c(cc(C)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1	COc1c2c(cc(C)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1	1-cyclopropyl-8-methoxy-6-methyl-7-(octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	1-cyclopropyl-8-methoxy-6-methyl-7-(octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;STL581698;AKOS040894157;1-cyclopropyl-8-methoxy-6-methyl-7-{octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride	397.200156	2.05885	missing	enammol	pluskal_enammol_5004_B10_id
LNWAYWWOYHEHJX-UHFFFAOYSA-N	LNWAYWWOYHEHJX	O=C(O)c1cc2c(cc1)C(=O)N(c1ccccn1)C2=O	O=C(O)c1cc2c(cc1)C(=O)N(c1ccccn1)C2=O	186384-46-3	186384-46-3;1,3-dioxo-2-pyridin-2-ylisoindoline-5-carboxylic acid;1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylic acid;1,3-dioxo-2-(pyridin-2-yl)isoindoline-5-carboxylic acid;1,3-dioxo-2-(pyridin-2-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid;Oprea1_283316;Oprea1_463632;CBDivE_005510;SCHEMBL15043809;DTXSID80353662;HMS1648C22;MFCD00427537;STK501167;AKOS000265509;SB64702;LS-02349;CS-0313666;FT-0679235;AB00685271-01;SR-01000411992;SR-01000411992-1;1,3-Dioxo-2-(2-pyridinyl)-5-isoindolinecarboxylic acid;F0827-0202	268.048407	1.03566	missing	enammol	pluskal_enammol_5004_B10_id
YZVUPMIJNADPAB-UHFFFAOYSA-N	YZVUPMIJNADPAB	Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1	Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1	3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid	3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid;312531-88-7;3-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid;3-(3,5-dimethylpyrazol-1-yl)benzoic acid;MFCD01422142;Cambridge id 5718369;Oprea1_132214;MLS000715409;CHEMBL1708980;SCHEMBL16554846;DTXSID90346449;YZVUPMIJNADPAB-UHFFFAOYSA-N;HMS2736M16;BBL011658;STK346960;AKOS000112618;FS-2474;SMR000275388;BB 0220095;CS-0215096;FT-0762420;A22812;Benzoic acid, 3-(3,5-dimethyl-1-pyrazolyl)-;EN300-221834;AB00094551-01;SR-01000524553;3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid #;SR-01000524553-1;3-(3,5-dimethyl-pyrazol-1-yl)-benzoic acid, AldrichCPR	216.089878	1.8332	negative	enammol	pluskal_enammol_5004_B10_id
SHKDJSTUNHPRFW-WIYYLYMNSA-N	SHKDJSTUNHPRFW	COc1ccc(CN2CC3c4c(cc(OC)cc4)OCC3(C(=O)O)C2)cc1	COc1ccc(CN2C[C@@H]3c4c(cc(OC)cc4)OC[C@]3(C(=O)O)C2)cc1	(3aR*,9bR*)-7-methoxy-2-(4-methoxybenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-7-methoxy-2-(4-methoxybenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-11-methoxy-4-[(4-methoxyphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	369.157623	1.2699499999999997	positive	enammol	pluskal_enammol_5004_B10_id
QBOQTZNHDOEJRW-UHFFFAOYSA-N	QBOQTZNHDOEJRW	CC(C)Cn1c(=O)n(CC(C)N2CCCC2)c2c1ncc(C(=O)O)c2	CC(C)Cn1c(=O)n(CC(C)N2CCCC2)c2c1ncc(C(=O)O)c2	NCGC00430143-01	NCGC00430143-01;3-isobutyl-2-oxo-1-(2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;3-(2-methylpropyl)-2-oxo-1-[2-(pyrrolidin-1-yl)propyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	346.200491	2.45326	missing	enammol	pluskal_enammol_5004_B10_id
SSMDKDSSWULMQT-UHFFFAOYSA-N	SSMDKDSSWULMQT	CCOCCn1c(=O)n(Cc2nc(Cl)ccc2)c2c1ncc(C(=O)O)c2	CCOCCn1c(=O)n(Cc2nc(Cl)ccc2)c2c1ncc(C(=O)O)c2	1-[(6-chloropyridin-2-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid	1-[(6-chloropyridin-2-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[(6-chloropyridin-2-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	376.093833	2.39145	missing	enammol	pluskal_enammol_5004_B10_id
GXYGQJONEIPUJZ-UHFFFAOYSA-N	GXYGQJONEIPUJZ	COc1c(-n2cccn2)cc(C(=O)O)cc1	COc1c(-n2cccn2)cc(C(=O)O)cc1	4-methoxy-3-(1H-pyrazol-1-yl)benzoic acid	4-methoxy-3-(1H-pyrazol-1-yl)benzoic acid;1368829-85-9;4-methoxy-3-pyrazol-1-ylbenzoic acid;4-methoxy-3-(1H-pyrazol-1-yl)benzoicacid;starbld0016102;BBL033215;MFCD21997825;STL320406;AKOS022119528;VS-11885;CS-0328857	218.069142	0.8719699999999999	missing	enammol	pluskal_enammol_5004_B11_id
XIJFCTINBDQGBW-UHFFFAOYSA-N	XIJFCTINBDQGBW	CCc1c(C)[nH]n(-c2cc(C(=O)O)c(Cl)cc2)c1=O	CCc1c(C)[nH]n(-c2cc(C(=O)O)c(Cl)cc2)c1=O	STL507469	STL507469;STL507478;AKOS000112811;AKOS037489292;2-chloro-5-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoic acid;2-chloro-5-(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzoic acid	280.06147	2.933770000000001	missing	enammol	pluskal_enammol_5004_B11_id
JHXQYLYEXZBJTG-UHFFFAOYSA-N	JHXQYLYEXZBJTG	CCn1c(N2CCCN(C(=O)c3ccco3)CC2)nc2c1ncc(C(=O)O)c2	CCn1c(N2CCCN(C(=O)c3ccco3)CC2)nc2c1ncc(C(=O)O)c2	3-ethyl-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	383.159354	1.1764500000000002	missing	enammol	pluskal_enammol_5004_B11_id
FWUGHSSBBDHPCN-UHFFFAOYSA-N	FWUGHSSBBDHPCN	CCCOCCn1c(=O)n(CCc2ccccn2)c2c1cc(C(=O)O)cn2	CCCOCCn1c(=O)n(CCc2ccccn2)c2c1cc(C(=O)O)cn2	HMS4027I07	HMS4027I07;2-oxo-1-(2-propoxyethyl)-3-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;2-oxo-1-(2-propoxyethyl)-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	370.164105	2.32255	missing	enammol	pluskal_enammol_5004_B11_id
SATXCNRQQMYGSP-UHFFFAOYSA-N	SATXCNRQQMYGSP	Cc1nn(-c2ccccc2)c(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)c1	Cc1nn(-c2ccccc2)c(N2C(=O)c3c(cc(C(=O)O)cc3)C2=O)c1	2-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid	2-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid	347.090606	1.89006	missing	enammol	pluskal_enammol_5004_B11_id
DXGLTOQMXYPAQF-UHFFFAOYSA-N	DXGLTOQMXYPAQF	CC(C)n1cc(C(=O)O)c(=O)c2c1ccc(F)c2	CC(C)n1cc(C(=O)O)c(=O)c2c1ccc(F)c2	70032-21-2	70032-21-2;6-fluoro-1-isopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;6-fluoro-4-oxo-1-(propan-2-yl)-1,4-dihydroquinoline-3-carboxylic acid;6-fluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid;BBL031974;STK917774;AKOS002681423;VS-10894;BB 0221590;CS-0331309;6-Fluoro-1-isopropyl-4-oxo-1,4-dihydro-quin oline-3-carboxylic acid	249.080121	2.8364600000000006	missing	enammol	pluskal_enammol_5004_B11_id
BUIMWFYGMWTOAH-UHFFFAOYSA-N	BUIMWFYGMWTOAH	Cc1nn(-c2cc(C(=O)O)c(Cl)cc2)c(C)c1N=Nc1cc([N+](=O)[O-])ccc1	Cc1nn(-c2cc(C(=O)O)c(Cl)cc2)c(C)c1N=Nc1cc([N+](=O)[O-])ccc1	AKOS005152363	AKOS005152363;2-chloro-5-{3,5-dimethyl-4-[(1E)-2-(3-nitrophenyl)diazen-1-yl]-1H-pyrazol-1-yl}benzoic acid	399.073432	3.668370000000002	missing	enammol	pluskal_enammol_5004_B11_id
VETAZMOPLJGFEZ-UHFFFAOYSA-N	VETAZMOPLJGFEZ	CCn1c(-c2c(F)c(OC)ccc2)nc2c1ncc(C(=O)O)c2	CCn1c(-c2c(F)c(OC)ccc2)nc2c1ncc(C(=O)O)c2	3-ethyl-2-(2-fluoro-3-methoxyphenyl)-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-(2-fluoro-3-methoxyphenyl)-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	315.10192	1.63854	missing	enammol	pluskal_enammol_5004_B11_id
XXJOAECAXTVYHG-UHFFFAOYSA-N	XXJOAECAXTVYHG	Cc1c(C(=O)O)cc2ccc(Cl)c(C)c2n1	Cc1c(C(=O)O)cc2ccc(Cl)c(C)c2n1	7-Chloro-2,8-dimethylquinoline-3-carboxylic acid	7-Chloro-2,8-dimethylquinoline-3-carboxylic acid;948290-22-0;DTXSID80589161;YMB29022;MFCD09787853;AB52385;CS-0335944;FT-0727263;D87016;7-Chloro-2,8-dimethyl-3-quinolinecarboxylic acid;7-Chloro-2,8-dimethylquinoline-3-carboxylic acid, AldrichCPR	235.040006	2.610690000000001	missing	enammol	pluskal_enammol_5004_B12_id
QJHXTZODJCAGBE-UHFFFAOYSA-N	QJHXTZODJCAGBE	Cc1cc2ncc(C(=O)O)cc2cc1	Cc1cc2ncc(C(=O)O)cc2cc1	7-Methylquinoline-3-carboxylic acid	7-Methylquinoline-3-carboxylic acid;948291-17-6;7-METHYLQUINOLINE-3-CARBOXYLICACID;SCHEMBL10473057;DTXSID50589178;YMB29117;MFCD09787877;AKOS006282114;AB52449;FT-0721703;7-methylquinoline-3-carboxylic acid, AldrichCPR;EN300-1719206;Z1198224567	187.063329	1.70358	missing	enammol	pluskal_enammol_5004_B12_id
OODQHOPIFFCNPH-UHFFFAOYSA-N	OODQHOPIFFCNPH	CCOCCn1c(=O)n(Cc2cnc(Cl)cc2)c2c1ncc(C(=O)O)c2	CCOCCn1c(=O)n(Cc2cnc(Cl)cc2)c2c1ncc(C(=O)O)c2	1-[(6-chloropyridin-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid	1-[(6-chloropyridin-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[(6-chloropyridin-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	376.093833	2.39145	missing	enammol	pluskal_enammol_5004_B12_id
CZBQJSIQFYLPFA-UHFFFAOYSA-N	CZBQJSIQFYLPFA	CCCc1noc(CNc2nc3c(ncc(C(=O)O)c3)n2CC)c1	CCCc1noc(CNc2nc3c(ncc(C(=O)O)c3)n2CC)c1	3-ethyl-2-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	329.148789	1.7288399999999997	missing	enammol	pluskal_enammol_5004_B12_id
LJJXTHFKKRPDCZ-UHFFFAOYSA-N	LJJXTHFKKRPDCZ	CCC(CC)n1c(=O)n(Cc2ccncc2)c2c1ncc(C(=O)O)c2	CCC(CC)n1c(=O)n(Cc2ccncc2)c2c1ncc(C(=O)O)c2	CCG-294127	CCG-294127;BRD-K55684891-001-01-0;3-(1-ethylpropyl)-2-oxo-1-(pyridin-4-ylmethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;2-oxo-3-(pentan-3-yl)-1-[(pyridin-4-yl)methyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	340.15354	3.062650000000001	missing	enammol	pluskal_enammol_5004_B12_id
CKYWJFXNRDVHJF-UHFFFAOYSA-N	CKYWJFXNRDVHJF	CC(C)CCn1c(=O)n(CC2CCCN(C)C2)c2c1ncc(C(=O)O)c2	CC(C)CCn1c(=O)n(CC2CCCN(C)C2)c2c1ncc(C(=O)O)c2	BRD-A92538848-001-01-9	BRD-A92538848-001-01-9;3-(3-methylbutyl)-1-[(1-methylpiperidin-3-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	360.216141	2.7008600000000005	missing	enammol	pluskal_enammol_5004_B12_id
ACAWCMMCJAIZGR-UHFFFAOYSA-N	ACAWCMMCJAIZGR	Cc1nc(Cn2c(=O)n(CC(C)C)c3c2cc(C(=O)O)cn3)cs1	Cc1nc(Cn2c(=O)n(CC(C)C)c3c2cc(C(=O)O)cn3)cs1	3-isobutyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-isobutyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	346.109961	2.67276	missing	enammol	pluskal_enammol_5004_B12_id
RZSSZUPJFYKGIE-UHFFFAOYSA-N	RZSSZUPJFYKGIE	CCOCCn1c(=O)n(Cc2cncn2C2CCCC2)c2c1ncc(C(=O)O)c2	CCOCCn1c(=O)n(Cc2cncn2C2CCCC2)c2c1ncc(C(=O)O)c2	1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid	1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	399.190654	2.65465	missing	enammol	pluskal_enammol_5004_B12_id
DNZWHNULRGEYBG-UHFFFAOYSA-N	DNZWHNULRGEYBG	O=C(O)c1cc(-n2cc(-c3cc(C(F)(F)F)ccc3)cn2)ccc1	O=C(O)c1cc(-n2cc(-c3cc(C(F)(F)F)ccc3)cn2)ccc1	955963-65-2	955963-65-2;3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid;3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}benzenecarboxylic acid;3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}benzoic acid;MLS001195395;CHEMBL1348981;DTXSID801326653;AKOS005102919;8J-583S;SMR000550640;3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}benzoicacid	332.077262	3.576850000000001	missing	enammol	pluskal_enammol_5004_B13_id
RIMBRLWKVBSXGY-UHFFFAOYSA-N	RIMBRLWKVBSXGY	CCc1cccc2cc(C(=O)O)cnc12	CCc1cccc2cc(C(=O)O)cnc12	8-Ethylquinoline-3-carboxylic acid	8-Ethylquinoline-3-carboxylic acid;71082-56-9;CHEMBL3228140;SCHEMBL18988258;DTXSID30589191;WCA08256;MFCD09787890;AB52484;FT-0745755;8-Ethylquinoline-3-carboxylic acid, AldrichCPR	201.078979	1.95756	missing	enammol	pluskal_enammol_5004_B13_id
BBROCYUSWQHWND-DYESRHJHSA-N	BBROCYUSWQHWND	CCc1c(C)nc(C)nc1N1CC2c3c(cc(OC)cc3)OCC2(C(=O)O)C1	CCc1c(C)nc(C)nc1N1C[C@@H]2c3c(cc(OC)cc3)OC[C@]2(C(=O)O)C1	(3aR*,9bR*)-2-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-2-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	383.184506	1.20737	missing	enammol	pluskal_enammol_5004_B13_id
SCOHAZPCQCTLIY-UHFFFAOYSA-N	SCOHAZPCQCTLIY	CCN(CC)CCn1c(=O)n(C2CCCCC2)c2c1cc(C(=O)O)cn2	CCN(CC)CCn1c(=O)n(C2CCCCC2)c2c1cc(C(=O)O)cn2	HMS4015L11	HMS4015L11;3-cyclohexyl-1-[2-(diethylamino)ethyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;3-cyclohexyl-1-[2-(diethylamino)ethyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	360.216141	3.1599600000000017	missing	enammol	pluskal_enammol_5004_B13_id
MOMCHYGXXYBDCD-UHFFFAOYSA-N	MOMCHYGXXYBDCD	CCn1cc(C(=O)O)c(=O)c2c1cc(NC1CCCCC1)c(F)c2N	CCn1cc(C(=O)O)c(=O)c2c1cc(NC1CCCCC1)c(F)c2N	AS1842856	"AS1842856;836620-48-5;5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;AS-1842856;AS 1842856;5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid;FOXO1 inhibitor;SCHEMBL17387387;CHEBI:145800;BCP17382;EX-A2538;s8222;AKOS032945046;CCG-267998;CS-6192;AC-36120;BS-17713;HY-100596;EN300-95548;C76673;""AS-1842856;AS 1842856"";Z1270398088;5-amino-7-(cyclohexyl-amino)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid"	347.16452	2.8410400000000005	missing	enammol	pluskal_enammol_5004_B13_id
CBKGBJMPICXPTR-UHFFFAOYSA-N	CBKGBJMPICXPTR	CC(C)CCn1c(=O)n(CCn2cccc2)c2c1ncc(C(=O)O)c2	CC(C)CCn1c(=O)n(CCn2cccc2)c2c1ncc(C(=O)O)c2	CHEMBL3483389	CHEMBL3483389;BRD-K81287308-001-01-7;3-(3-methylbutyl)-2-oxo-1-[2-(1H-pyrrol-1-yl)ethyl]-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;3-(3-methylbutyl)-2-oxo-1-[2-(1H-pyrrol-1-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	342.169191	2.860760000000001	missing	enammol	pluskal_enammol_5004_B13_id
YXHMXXBDBSEGIW-UHFFFAOYSA-N	YXHMXXBDBSEGIW	CC1=CC(=O)N(c2c(C)ccc(C(=O)O)c2)C1=O	CC1=CC(=O)N(c2c(C)ccc(C(=O)O)c2)C1=O	524036-14-4	524036-14-4;4-methyl-3-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid;3-(2,5-Dihydro-2,5-dioxo-3-methyl-1H-pyrrol-1-yl)-4-methylbenzoic acid;SBB002154;DTXSID40361420;YXHMXXBDBSEGIW-UHFFFAOYSA-N;MFCD03410241;STK524187;AKOS001756960;CS-0327081;SR-01000091677;SR-01000091677-1;Benzoic acid, 4-methyl-3-(3-methyl-2,5-dioxo-2,5-dihydropyrrol-1-yl)-	245.068808	1.02269	missing	enammol	pluskal_enammol_5004_B13_id
FMPIKEODVRESFQ-UHFFFAOYSA-N	FMPIKEODVRESFQ	CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2)CC1	CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2)CC1	7-(4-ethylpiperazin-1-yl)-6-fluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	7-(4-ethylpiperazin-1-yl)-6-fluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;1291486-74-2;7-(4-ethylpiperazin-1-yl)-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid;DTXSID901124240;MFCD18804060;STL112276;AKOS005740316;BS-3722;7-(4-Ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-1-methyl-4-oxo-3-quinolinecarboxylic acid;7-(4-ethylpiperazin-1-yl)-6-fluoro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylicacid	333.14887	1.5538500000000002	missing	enammol	pluskal_enammol_5004_B14_id
JJAMEZAXWWLCNW-UHFFFAOYSA-N	JJAMEZAXWWLCNW	CCc1cccc2cc(C(=O)O)c(C)nc12	CCc1cccc2cc(C(=O)O)c(C)nc12	8-Ethyl-2-methylquinoline-3-carboxylic acid	8-Ethyl-2-methylquinoline-3-carboxylic acid;948291-31-4;DTXSID80589186;YMB29131;MFCD09787885;AB52472;CS-0367538;FT-0770093;8-Ethyl-2-methylquinoline-3-carboxylic acid, AldrichCPR	215.094629	2.21127	missing	enammol	pluskal_enammol_5004_B14_id
JWZOKLNGXQIFLK-UHFFFAOYSA-N	JWZOKLNGXQIFLK	Cc1c2cc(Br)ccc2ncc1C(=O)O	Cc1c2cc(Br)ccc2ncc1C(=O)O	6-Bromo-4-Methylquinoline-3-carboxylic acid	6-Bromo-4-Methylquinoline-3-carboxylic acid;1095010-36-8;SCHEMBL20495103;DTXSID20653673;VTB01036;MFCD11052869;AKOS023252219;CS-0367421;FT-0730578;6-Bromo-4-Methylquinoline-3-carboxylic acid, AldrichCPR	264.973841	2.46608	missing	enammol	pluskal_enammol_5004_B14_id
BBYOVUSQHBOSEK-UHFFFAOYSA-N	BBYOVUSQHBOSEK	CCC(CC)n1c(=O)n(CCCc2cnccc2)c2c1ncc(C(=O)O)c2	CCC(CC)n1c(=O)n(CCCc2cnccc2)c2c1ncc(C(=O)O)c2	NCGC00431185-01	NCGC00431185-01;3-(1-ethylpropyl)-2-oxo-1-(3-pyridin-3-ylpropyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;2-oxo-3-(pentan-3-yl)-1-[3-(pyridin-3-yl)propyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	368.184841	3.6471500000000026	missing	enammol	pluskal_enammol_5004_B14_id
MWXVNXMOBZHYKQ-AUUYWEPGSA-N	MWXVNXMOBZHYKQ	COc1cc2c(cc1)C1CN(C(=O)CCc3n[nH]c(C)n3)CC1(C(=O)O)CO2	COc1cc2c(cc1)[C@H]1CN(C(=O)CCc3n[nH]c(C)n3)C[C@@]1(C(=O)O)CO2	(3aR*,9bR*)-7-methoxy-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-7-methoxy-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-11-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	386.15902	0.054770000000001	missing	enammol	pluskal_enammol_5004_B14_id
BBPPSPHYBYRHJK-UHFFFAOYSA-N	BBPPSPHYBYRHJK	O=C(O)c1cc2c(cc1)C(=O)N(c1ccc(Cn3cncn3)cc1)C2=O	O=C(O)c1cc2c(cc1)C(=O)N(c1ccc(Cn3cncn3)cc1)C2=O	1092333-06-6	1092333-06-6;1,3-dioxo-2-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]isoindoline-5-carboxylic acid;1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxylic acid;MFCD13969052;1,3-dioxo-2-{4-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}-2,3-dihydro-1H-isoindole-5-carboxylic acid;2-(4-((1H-1,2,4-Triazol-1-yl)methyl)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid;STL466313;AKOS005175141;SB64765;1,3-Dioxo-2-[4-(1H-1,2,4-triazol-1-ylmethyl)-phenyl]isoindoline-5-carboxylic acid;LS-04961;CS-0215830;EN300-302876;Z1824566875;2-(4-((1H-1,2,4-Triazol-1-yl)methyl)phenyl)-1,3-dioxoisoindoline-5-carboxylicacid;1,3-dioxo-2-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxylic acid	348.085855	1.22575	missing	enammol	pluskal_enammol_5004_B14_id
FYSMMMONXHEVIN-UHFFFAOYSA-N	FYSMMMONXHEVIN	CC(C)Cn1c(=O)n(CCCn2cccn2)c2c1ncc(C(=O)O)c2	CC(C)Cn1c(=O)n(CCCn2cccn2)c2c1ncc(C(=O)O)c2	CHEMBL3479921	CHEMBL3479921;3-isobutyl-2-oxo-1-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;3-(2-methylpropyl)-2-oxo-1-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	343.16444	2.2557599999999995	missing	enammol	pluskal_enammol_5004_B14_id
ZXPHIRMIGFRUSX-UHFFFAOYSA-N	ZXPHIRMIGFRUSX	Cc1c(Cl)ccc2cc(C(=O)O)cnc12	Cc1c(Cl)ccc2cc(C(=O)O)cnc12	7-Chloro-8-methylquinoline-3-carboxylic acid	7-Chloro-8-methylquinoline-3-carboxylic acid;948290-52-6;DTXSID80589166;YMB29052;MFCD09787859;AKOS023370397;AB52399;CS-0264908;FT-0737317;7-chloro-8-methyl-quinoline-3-carboxylic acid;EN300-9524792;Z1509489226;7-Chloro-8-methylquinoline-3-carboxylic acid, AldrichCPR	221.024356	2.356979999999999	missing	enammol	pluskal_enammol_5004_B15_id
IMUDJDSYMPUROO-UHFFFAOYSA-N	IMUDJDSYMPUROO	CCOCCn1c(=O)n(Cc2c(C)onc2C)c2c1ncc(C(=O)O)c2	CCOCCn1c(=O)n(Cc2c(C)onc2C)c2c1ncc(C(=O)O)c2	HMS4010K02	HMS4010K02;NCGC00433250-01;1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	360.14337	1.83847	missing	enammol	pluskal_enammol_5004_B15_id
OFJMBYNHVPUZMN-ZDUSSCGKSA-N	OFJMBYNHVPUZMN	CCn1c(N2CCCC2c2nc(C(C)C)no2)nc2c1ncc(C(=O)O)c2	CCn1c(N2CCC[C@H]2c2nc(C(C)C)no2)nc2c1ncc(C(=O)O)c2	3-ethyl-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	370.175339	2.02414	missing	enammol	pluskal_enammol_5004_B15_id
MFGSAPVVFIGDNX-UHFFFAOYSA-N	MFGSAPVVFIGDNX	CCC(CC)n1c(=O)n(CCC(N)=O)c2c1ncc(C(=O)O)c2	CCC(CC)n1c(=O)n(CCC(N)=O)c2c1ncc(C(=O)O)c2	NCGC00443047-01	NCGC00443047-01;1-(3-amino-3-oxopropyl)-3-(1-ethylpropyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-(2-carbamoylethyl)-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	320.148455	1.5494599999999994	missing	enammol	pluskal_enammol_5004_B15_id
NPCKFJNKHYSDGQ-UHFFFAOYSA-N	NPCKFJNKHYSDGQ	CCCc1noc(CN(C)c2nc3c(ncc(C(=O)O)c3)n2CC)n1	CCCc1noc(CN(C)c2nc3c(ncc(C(=O)O)c3)n2CC)n1	3-ethyl-2-{methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amino}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-{methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amino}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	344.159689	1.1481399999999995	missing	enammol	pluskal_enammol_5004_B15_id
CZFJQWXWCRBGBP-UHFFFAOYSA-N	CZFJQWXWCRBGBP	CCOCCn1c(=O)n(CCC=C(C)C)c2c1ncc(C(=O)O)c2	CCOCCn1c(=O)n(CCC=C(C)C)c2c1ncc(C(=O)O)c2	CHEMBL3485697	CHEMBL3485697;3-(2-ethoxyethyl)-1-(4-methylpent-3-en-1-yl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;3-(2-ethoxyethyl)-1-(4-methylpent-3-en-1-yl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	333.168856	2.7057600000000006	missing	enammol	pluskal_enammol_5004_B15_id
LHHOQUBKYDLLTD-UHFFFAOYSA-N	LHHOQUBKYDLLTD	CCOCCn1c(=O)n(C(CC)C(=O)NC(C)(C)C)c2c1ncc(C(=O)O)c2	CCOCCn1c(=O)n(C(CC)C(=O)NC(C)(C)C)c2c1ncc(C(=O)O)c2	NCGC00430181-01	NCGC00430181-01;1-{1-[(tert-butylamino)carbonyl]propyl}-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;1-[1-(tert-butylcarbamoyl)propyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	392.20597	2.21526	missing	enammol	pluskal_enammol_5004_B15_id
JGCSKOVQDXEQHI-UHFFFAOYSA-N	JGCSKOVQDXEQHI	O=C(O)c1cccc2nc3ccccc3nc12	O=C(O)c1cccc2nc3ccccc3nc12	phenazine-1-carboxylic acid	phenazine-1-carboxylic acid;2538-68-3;1-Phenazinecarboxylic acid;Phenazinecarboxylic acid;Tubermycin B;1-Carboxylic acid phenazine;1-carboxyphenazine;EMR 211 [Russian];NRRL B-1482 [Russian];NRRL B-1576 [Russian];102646-59-3;NRRL B-1482;NRRL B-1576;EMR 211;Phenazin-1-carbonsaeure;NSC 15851;BRN 0183818;CHEMBL463686;CHEBI:62412;MFCD00185184;5-25-05-00176 (Beilstein Handbook Reference);SMR000386925;NRRL B-15132;PHENAZINE-1-CARBOXYLICACID;Cambridge id 5141534;CBDivE_015095;MLS000777209;MLS001049089;SCHEMBL122864;DTXSID30180026;Phenazine-.alpha.-carboxylic acid;HMS2267B14;NSC15851;BDBM50390007;NSC-15851;STK955761;AKOS002346530;CS-W009046;PHENAZINE-1-CARBOXYLIC ACID95%;NCGC00246238-01;NCGC00246238-02;DS-18657;HY-33037;LS-102995;AM20070335;FT-0696849;C21442;A854369;J-015974;Q27131864	224.058577	1.56965	missing	enammol	pluskal_enammol_5004_B16_id
FJGKSNGULZLQDQ-UHFFFAOYSA-N	FJGKSNGULZLQDQ	CCOCCn1c(=O)n(Cc2cc(CC)no2)c2c1ncc(C(=O)O)c2	CCOCCn1c(=O)n(Cc2cc(CC)no2)c2c1ncc(C(=O)O)c2	3-(2-ethoxyethyl)-1-[(3-ethylisoxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-(2-ethoxyethyl)-1-[(3-ethylisoxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;3-(2-ethoxyethyl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid	360.14337	1.83874	missing	enammol	pluskal_enammol_5004_B16_id
ZNMIPXXYQPKELQ-UHFFFAOYSA-N	ZNMIPXXYQPKELQ	CCn1c(N2CCCC(c3nc(CC(C)C)no3)C2)nc2c1ncc(C(=O)O)c2	CCn1c(N2CCCC(c3nc(CC(C)C)no3)C2)nc2c1ncc(C(=O)O)c2	3-ethyl-2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	398.206639	2.1417399999999995	missing	enammol	pluskal_enammol_5004_B16_id
WPVSOFOMVFJFGF-UHFFFAOYSA-N	WPVSOFOMVFJFGF	CCC(c1cnccc1)N(C)c1nc2c(ncc(C(=O)O)c2)n1CC	CCC(c1cnccc1)N(C)c1nc2c(ncc(C(=O)O)c2)n1CC	3-ethyl-2-{methyl[1-(pyridin-3-yl)propyl]amino}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-{methyl[1-(pyridin-3-yl)propyl]amino}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	339.169525	2.21345	missing	enammol	pluskal_enammol_5004_B16_id
WQRTXGXCRZIGJG-CRAIPNDOSA-N	WQRTXGXCRZIGJG	COc1cc2c(cc1)C1CN(Cc3cscc3)CC1(C(=O)O)CO2	COc1cc2c(cc1)[C@H]1CN(Cc3cscc3)C[C@@]1(C(=O)O)CO2	(3aR*,9bR*)-7-methoxy-2-(3-thienylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid	(3aR*,9bR*)-7-methoxy-2-(3-thienylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid;(2R,6R)-11-methoxy-4-[(thiophen-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0?,?]trideca-1(13),9,11-triene-6-carboxylic acid	345.103479	1.78526	missing	enammol	pluskal_enammol_5004_B16_id
SAMWYRSDECMLEN-UHFFFAOYSA-N	SAMWYRSDECMLEN	CCn1c(N2CCCC3(CCC(=O)N(C)C3)C2)nc2c1ncc(C(=O)O)c2	CCn1c(N2CCCC3(CCC(=O)N(C)C3)C2)nc2c1ncc(C(=O)O)c2	3-ethyl-2-{8-methyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	3-ethyl-2-{8-methyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-3H-imidazo[4,5-b]pyridine-6-carboxylic acid	371.19574	1.1244600000000002	missing	enammol	pluskal_enammol_5004_B16_id
AAYKKWVXFFYZTJ-UHFFFAOYSA-N	AAYKKWVXFFYZTJ	COc1ccccc1-c1nc2cc(NC=O)cc(C(=O)O)c2n1C	COc1ccccc1-c1nc2cc(NC=O)cc(C(=O)O)c2n1C	5-(formylamino)-2-(2-methoxyphenyl)-1-methyl-1H-benzimidazole-7-carboxylic acid	5-(formylamino)-2-(2-methoxyphenyl)-1-methyl-1H-benzimidazole-7-carboxylic acid;5-formamido-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-7-carboxylic acid	325.106256	0.8092299999999997	missing	enammol	pluskal_enammol_5004_B16_id
QERYCTSHXKAMIS-UHFFFAOYSA-N	QERYCTSHXKAMIS	O=C(O)c1cccs1	O=C(O)c1cccs1	2-Thiophenecarboxylic acid	['2-Thiophenecarboxylic acid', 'THIOPHENE-2-CARBOXYLIC ACID', '527-72-0', '2-Thenoic acid', '2-Carboxythiophene', '2-Thiophenic acid', '2-Thienylcarboxylic acid', 'alpha-Thiophenecarboxylic acid', 'Tenoic acid', '2-TCA', 'MFCD00005437', '.alpha.-Thiophenecarboxylic acid', 'Thenoic acid', '2-thiophene carboxylic acid', 'Thiophene Carboxylic Acid', '3FD00JX53J', 'CHEMBL1222314', 'CHEBI:71241', 'NSC-2188', '2-Thiophenecarboxylicacid', 'thiolcarboxylic acid', 'C5H4O2S', 'NSC 2188', 'EINECS 208-423-4', 'Thiophene-2-carboxylicAcid', 'BRN 0110150', 'UNII-3FD00JX53J', 'thienoic acid', 'THIOPHENECARBOXYLIC ACID', 'AI3-16118', '2-thienoic acid', '2hdq', 'Rhinotrophyl (TN)', 'Tenoic acid (DCF)', 'thiophencarboxylic acid', 'thienyl carboxylic acid', 'thiopene-2-carboxylic acid', 'thiophen-2-carboxylic acid', 'bmse000848', '2-thiophene-carboxylic acid', 'Thiophene-2-carbixylic acid', 'NCIOpen2_000991', 'SCHEMBL83000', '5-18-06-00158 (Beilstein Handbook Reference)', 'BIDD:GT0592', 'THENOIC ACID [WHO-DD]', 'DTXSID2060177', 'NSC2188', 'BCP15028', 'BDBM50324678', 'AKOS000119344', 'AC-4922', 'BS-3764', 'CS-W020070', '2-THIOPHENECARBOXYLIC ACID [MI]', 'NCGC00188253-01', 'BP-20572', 'SY001476', 'AM20100294', 'NS00032580', 'T0218', 'Thiophene-2-carboxylic acid; 2-Thenoic acid', 'EN300-16724', 'D08568', 'D70571', '2-Thiophenecarboxylic acid, ReagentPlus(R), 99%', 'A829248', 'Q2823319', 'W-105797', 'F2191-0071', '2-Thiophenecarboxylic acid, Vetec(TM) reagent grade, 98%', '2-Thiophenecarboxylic acid', None, None]	127.9932	1.39159	missing	enammol	pluskal_enammol_5004_B17_id
FOXNJSQMHMEWBP-YUMQZZPRSA-N	FOXNJSQMHMEWBP	CC(C)(C)OC(=O)NC1CC1c1ccc(C(=O)O)s1	CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(C(=O)O)s1	2092435-93-1	['2092435-93-1', '5-[(1S,2S)-Rel-2-([(tert-butoxy)carbonyl]amino)cyclopropyl]thiophene-2-carboxylic acid', '5-[trans-2-{[(tert-Butoxy)carbonyl]amino}cyclopropyl]thiophene-2-carboxylic acid', '5-[trans-2-(t-Butoxycarbonylamino)cyclopropyl]thiophene-2-carboxylic acid', '5-[(1S,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopropyl]thiophene-2-carboxylic acid', 'MFCD30723471', 'AS-83721', 'CS-0050705', 'P18276', '5-[TRANS-2-{[(TERT-BUTOXY)CARBONYL]AMINOCYCLOPROPYL]THIOPHENE-2-CARBOXYLIC ACID', '5-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid', '2092435-93-1', None, None]	283.087829	2.717480000000001	missing	enammol	pluskal_enammol_5004_B17_id
GLJZZDMCKDFNNF-UHFFFAOYSA-N	GLJZZDMCKDFNNF	O=C(O)c1cc(C2CC2)c(Cl)s1	O=C(O)c1cc(C2CC2)c(Cl)s1	5-chloro-4-cyclopropylthiophene-2-carboxylic acid	['5-chloro-4-cyclopropylthiophene-2-carboxylic acid', '1252900-85-8', '2-Thiophenecarboxylic acid, 5-chloro-4-cyclopropyl-', 'SCHEMBL660889', 'GLJZZDMCKDFNNF-UHFFFAOYSA-N', 'CAC90085', 'MFCD24502450', 'AKOS024261345', 'AS-68687', 'CS-0155398', 'C71996', '5-chloro-4-cyclopropylthiophene-2-carboxylicacid', 'A908736', '5-chloro-4-cyclopropylthiophene-2-carboxylic acid', None, None]	201.985528	2.867680000000001	negative	enammol	pluskal_enammol_5004_B17_id
IXJBEWGBFYWXLX-UHFFFAOYSA-N	IXJBEWGBFYWXLX	O=C(O)c1ccc(CN2CCCC2)s1	O=C(O)c1ccc(CN2CCCC2)s1	5-(pyrrolidin-1-ylmethyl)thiophene-2-carboxylic acid	['5-(pyrrolidin-1-ylmethyl)thiophene-2-carboxylic acid', '733784-27-5', '5-[(pyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid', 'SCHEMBL3592586', 'AKOS003657336', 'PS-18040', 'CS-0271784', 'EN300-92417', 'E80009', '5-(pyrrolidin-1-ylmethyl)thiophene-2-carboxylicacid', '5-(1-PYRROLIDINYLMETHYL)-2-THIOPHENECARBOXYLIC ACID', '5-(pyrrolidin-1-ylmethyl)thiophene-2-carboxylic acid', None, None]	211.0667	1.93268	positive	enammol	pluskal_enammol_5004_B17_id
OEYJTWUFGQRSOD-UHFFFAOYSA-N	OEYJTWUFGQRSOD	O=C(O)c1cc2c(CCNC2)s1	O=C(O)c1cc2c(CCNC2)s1	4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid	['4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid', '116118-98-0', '4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylic acid', 'Thieno[3,2-c]pyridine-2-carboxylic acid, 4,5,6,7-tetrahydro-', 'OEYJTWUFGQRSOD-UHFFFAOYSA-N', 'SCHEMBL977949', '4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylicacid', 'DTXSID80558074', '4,5,6,7-Tetrahydrothieno-[3,2-c]pyridine-2-carboxylic acid', 'MFCD08696382', 'AKOS000313576', 'FS-2875', 'MB06538', 'AM20120465', 'EN300-255516', 'A803560', 'J-514059', '4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-carboxylic acid', '4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid, AldrichCPR', '4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid', None, None]	183.0354	0.92787	positive	enammol	pluskal_enammol_5004_B17_id
ICNMIDYXOGQVOC-UHFFFAOYSA-N	ICNMIDYXOGQVOC	CC(C)(C)S(=O)(=O)c1ccc(C(=O)O)s1	CC(C)(C)S(=O)(=O)c1ccc(C(=O)O)s1	5-(2-Methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acid	['5-(2-Methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acid', '306293-86-7', '5-(tert-butylsulfonyl)thiophene-2-carboxylic acid', 'ChemDiv3_000972', '5-tert-butylsulfonylthiophene-2-carboxylic acid', 'Cambridge id 5103969', 'CBDivE_008902', '5-[(tert-butyl)sulfonyl]thiophene-2-carboxylic acid', 'HMS1475M04', 'AKOS000664148', 'CCG-104646', 'IDI1_019938', '5-(tert-butylsulfonyl)thiophene-2-carboxylicacid', 'AB00073663-01', 'BRD-K88792929-001-02-6', '5-(2-methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acid, AldrichCPR', '5-(2-Methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acid', None, None]	248.017701	1.85578	negative	enammol	pluskal_enammol_5004_B17_id
JWQMRBBWZUKWFJ-UHFFFAOYSA-N	JWQMRBBWZUKWFJ	O=C(O)c1cc(Cl)cs1	O=C(O)c1cc(Cl)cs1	4-Chlorothiophene-2-carboxylic acid	['4-Chlorothiophene-2-carboxylic acid', '59614-95-8', '4-chloro-2-thiophenecarboxylic acid', '721450-30-2', '2-Thiophenecarboxylic acid, 4-chloro-', '4-CHLOROTHIOPHENE-2-CARBOXYLICACID', '4-chloro-thiophene-2-carboxylic acid', 'MFCD00082876', '2-Carboxy-4-chlorothiophene', 'SCHEMBL788121', '59T73WM4VY', 'JWQMRBBWZUKWFJ-UHFFFAOYSA-N', 'BCP27858', '4-Chloro-2-thiophene Carboxylic Acid', '4-chloranylthiophene-2-carboxylic acid', 'AKOS006272687', 'PB25964', 'PS-4978', 'SB10366', 'SY046793', 'CS-0040858', 'EN300-107803', 'A837434', 'A851041', 'J-515212', 'J-515213', '4-Chlorothiophene-2-carboxylic acid', None, None]	161.954228	2.0449900000000003	negative	enammol	pluskal_enammol_5004_B17_id
JHENUHQDDACILW-VOTSOKGWSA-N	JHENUHQDDACILW	O=C(O)c1ccc(C=Cc2ccccc2)s1	O=C(O)c1ccc(/C=C/c2ccccc2)s1	SCHEMBL8435188	['SCHEMBL8435188', 'SCHEMBL8437696', 'JHENUHQDDACILW-VOTSOKGWSA-N', 'AKOS000278880', '5-(2-phenylvinyl)-2-thiophenecarboxylic acid', 'AU-059/43521848', '(E)-5-(2-phenylethenyl)thiophene-2-carboxylic acid', 'SCHEMBL8435188', None, None]	230.040151	3.452570000000001	missing	enammol	pluskal_enammol_5004_B17_id
YCIVJGQMXZZPAB-UHFFFAOYSA-N	YCIVJGQMXZZPAB	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)O)c1	4-Methylthiophene-2-carboxylic acid	['4-Methylthiophene-2-carboxylic acid', '14282-78-1', '4-methyl-2-thiophenecarboxylic acid', '4-Methyl-thiophene-2-carboxylic acid', '2-Thiophenecarboxylic acid, 4-methyl-', '168902-34-9', 'CHEMBL4290664', 'MFCD00089284', 'SCHEMBL130041', 'DTXSID90383233', 'YCIVJGQMXZZPAB-UHFFFAOYSA-N', '4-Methylthiophene-2-carboxylicacid', '4-methyl-2-thiopene carboxylic acid', 'BDBM50467733', 'CL9298', '4-methyl thiophene-2-carboxylic acid', 'AKOS000303037', 'GS-5967', 'PB14117', 'SB10591', 'AM803213', 'BP-10448', 'SY012042', '4-Methylthiophene-2-carboxylic acid, 97%', 'CS-0036630', 'EN300-82400', 'A807970', 'AI-942/25034215', 'W-201237', 'F2191-0136', 'Methyl 2,3,4-tri-O-benzyl-a-D-glucuronide benzyl ester', 'Z1203160201', '4-Methylthiophene-2-carboxylic acid', None, None]	142.00885	1.6453000000000002	missing	enammol	pluskal_enammol_5004_B18_id
IGBRCZHGFVMFCR-UHFFFAOYSA-N	IGBRCZHGFVMFCR	O=C(O)c1cc2c(s1)-c1ccccc1CC2	O=C(O)c1cc2c(s1)-c1ccccc1CC2	4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid	['4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid', '29179-41-7', '4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid', 'Naphtho[1,2-b]thiophene-2-carboxylic acid, 4,5-dihydro-', 'CHEMBL1421818', '4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid', 'Oprea1_350152', 'MLS000394712', '4,5-Dihydro-naphtho[1,2-b]thiophene-2-carboxylic acid', 'REGID_for_CID_695450', 'SCHEMBL10533068', 'IGBRCZHGFVMFCR-UHFFFAOYSA-N', 'HMS1790O07', 'HMS2542F03', 'BDBM50144550', 'MFCD01569125', 'AKOS000121708', 'CCG-236641', '12N-508S', 'SMR000242792', 'CS-0095510', 'EN300-00827', 'G32057', 'A819798', '4,5-Dihydronaphtho[1,2]Thiophene-2-CarboxylicAcid', 'J-514091', '4,5-dihydronaphtho(1,2-b)thiophene-2-carboxylicacid', 'Z55928915', '4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid, AldrichCPR', 'U4T', '4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid', None, None]	230.040151	2.6677500000000007	missing	enammol	pluskal_enammol_5004_B18_id
IAUFTVZQJXFLHG-UHFFFAOYSA-N	IAUFTVZQJXFLHG	CP(C)(=O)c1csc(C(=O)O)c1	CP(C)(=O)c1csc(C(=O)O)c1	4-(Dimethylphosphoryl)thiophene-2-carboxylic acid	['4-(Dimethylphosphoryl)thiophene-2-carboxylic acid', '2361957-75-5', 'CS-0531068', '4-dimethylphosphorylthiophene-2-carboxylic acid', 'F76258', 'EN300-22929732', '4-(Dimethylphosphoryl)thiophene-2-carboxylic acid', None, None]	204.001002	1.63959	both	enammol	pluskal_enammol_5004_B18_id
JXLUXGPKQTUEJS-UHFFFAOYSA-N	JXLUXGPKQTUEJS	FC(F)(F)COc1cc(Cl)nnc1	FC(F)(F)COc1cc(Cl)nnc1	3-Chloro-5-(2,2,2-trifluoroethoxy)pyridazine	['3-Chloro-5-(2,2,2-trifluoroethoxy)pyridazine', '1346691-33-5', 'DTXSID90744926', 'JXLUXGPKQTUEJS-UHFFFAOYSA-N', 'WDC69133', 'MFCD19688849', 'AKOS016844420', 'AS-66145', 'CS-0157358', 'C72379', 'A887831', '3-Chloro-5-(2,2,2-trifluoroethoxy)pyridazine', None, None]	211.996425	1.6086899999999995	positive	enammol	pluskal_enammol_5004_B18_id
JTAGXSCOVOJESP-UHFFFAOYSA-N	JTAGXSCOVOJESP	O=C(O)c1cc2c(CCOC2)s1	O=C(O)c1cc2c(CCOC2)s1	6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid	['6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid', '933747-41-2', '4H,6H,7H-thieno[3,2-c]pyran-2-carboxylic acid', '6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylicacid', '6,7-Dihydro-4H-thieno-[3,2-c]pyran-2-carboxylic acid', 'SCHEMBL3747986', 'DTXSID50656233', 'MFCD12088019', 'AKOS009624870', 'AS-8975', 'AM807298', 'CS-0311148', 'EN300-68699', 'O11523', 'Z440605398', '6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid', None, None]	184.019415	1.35487	missing	enammol	pluskal_enammol_5004_B18_id
FDLLFNHYUHSWJU-UHFFFAOYSA-N	FDLLFNHYUHSWJU	O=C(O)c1ccc(CNCCc2ccc(Cl)cc2)s1	O=C(O)c1ccc(CNCCc2ccc(Cl)cc2)s1	5-({[2-(4-chlorophenyl)ethyl]amino}methyl)thiophene-2-carboxylic acid	['5-({[2-(4-chlorophenyl)ethyl]amino}methyl)thiophene-2-carboxylic acid', 'AKOS001862242', 'SR-01000100018', 'SR-01000100018-1', '5-({[2-(4-chlorophenyl)ethyl]amino}methyl)thiophene-2-carboxylic acid', None, None]	295.043377	3.267870000000002	missing	enammol	pluskal_enammol_5004_B18_id
UZRZWRDICWBWBA-UHFFFAOYSA-N	UZRZWRDICWBWBA	O=c1cc(Cl)[nH]nc1Cl	O=c1cc(Cl)[nH]nc1Cl	3,6-Dichloropyridazin-4-ol	['3,6-Dichloropyridazin-4-ol', '2779-81-9', '3,6-Dichloropyridazin-4(1H)-one', '3,6-Dichloro-4-hydroxypyridazine', '3,6-dichloro-1H-pyridazin-4-one', '53337-81-8', '4-Pyridazinol, 3,6-dichloro-', '3,6-dichloro-4-pyridazinol', 'MFCD04971276', 'EINECS 220-477-0', '4(1H)-Pyridazinone, 3,6-dichloro-', 'SCHEMBL10321593', 'DTXSID60182114', '4-hydroxy-3,6-dichloropyridazine', 'AMY24925', 'AKOS005266547', 'AKOS015850272', 'AS-37828', 'SY045542', 'CS-0097969', 'NS00028368', 'EN300-122918', 'A850773', 'J-511396', '3,6-Dichloropyridazin-4-ol', None, None]	163.954418	1.97659	both	enammol	pluskal_enammol_5004_B18_id
RSFXUQPFQCHADT-UHFFFAOYSA-N	RSFXUQPFQCHADT	CCCNS(=O)(=O)c1csc(C(=O)O)c1	CCCNS(=O)(=O)c1csc(C(=O)O)c1	4-(propylsulfamoyl)thiophene-2-carboxylic acid	[None, None, None]	249.01295	0.97188	negative	enammol	pluskal_enammol_5004_B18_id
LBGBEAHSMBEQFT-UHFFFAOYSA-N	LBGBEAHSMBEQFT	Nc1ncc(S(=O)(=O)Nc2c3ncccc3ccc2)cn1	Nc1ncc(S(=O)(=O)Nc2c3ncccc3ccc2)cn1	AKOS011445548	['AKOS011445548', '2-amino-N-(quinolin-8-yl)pyrimidine-5-sulfonamide', 'AKOS011445548', '2-amino-N-(quinolin-8-yl)pyrimidine-5-sulfonamide', None]	301.063346	0.1101499999999993	positive	enammol	pluskal_enammol_5004_B19_id
VCNGNQLPFHVODE-UHFFFAOYSA-N	VCNGNQLPFHVODE	Cc1ccc(C(=O)O)s1	Cc1ccc(C(=O)O)s1	1918-79-2	['1918-79-2', '5-METHYL-2-THIOPHENECARBOXYLIC ACID', '5-Methylthiophene-2-carboxylic acid', '2-Thiophenecarboxylic acid, 5-methyl-', '2-Carboxy-5-methylthiophene', '5-Methyl-2-thenoic Acid', '2-Methyl-5-thiophenecarboxylic acid', 'MFCD00005439', '5SX6CX4FJB', 'CHEMBL4283897', '5-Methylthiophen-2-carboxylic acid', '5-methyl-thiophene-2-carboxylic acid', 'NSC-89698', 'NSC89698', 'EINECS 217-640-3', '5-Methyl-2-thiophene carboxylic acid', 'UNII-5SX6CX4FJB', '5-methyl-2-thienoic acid', 'SCHEMBL77302', 'BIDD:GT0424', '5-methyl-2-thiophenecarboxylic', 'DTXSID60172712', 'CHEBI:194847', '5-Methylthiophene-2-carboxylicacid', '5-methyl-2-thiophenecaboxylic acid', 'BCP05923', '5-methyl-2-thiopene carboxylic acid', '2-Methyl thiophen-5-carboxylic acid', '5-Methyl-2-thiophenecaroboxylic acid', 'BDBM50467735', 'GEO-01959', 'NSC 89698', '5-methyl thiophene-2-carboxylic acid', '5-methyl-2-thiophene carboxylic-acid', 'AKOS000118806', 'AB00425', 'AC-2516', 'BS-3805', 'CS-W004720', 'SY001770', '5-Methyl-2-thiophenecarboxylic acid, 99%', 'AM20090123', 'M1118', 'NS00046199', 'EN300-21259', 'F11216', '5-Methyl-2-thiophenecarboxylic acid (keto form)', 'AI-942/25034216', 'W-109000', 'F2191-0033', 'Z104494884', '1918-79-2', None, None]	142.00885	1.6453000000000002	missing	enammol	pluskal_enammol_5004_B19_id
ZIPCXUIHYUTKFR-UHFFFAOYSA-N	ZIPCXUIHYUTKFR	CCCCc1ccc(C(=O)O)s1	CCCCc1ccc(C(=O)O)s1	5-Butylthiophene-2-carboxylic acid	['5-Butylthiophene-2-carboxylic acid', '63068-74-6', '5-butyl-2-thiophenecarboxylic acid', 'SCHEMBL261238', 'ZIPCXUIHYUTKFR-UHFFFAOYSA-N', 'MFCD20639640', 'AKOS022641765', '5-n-Butyl-thiophene-2-carboxylic acid', 'CS-0196022', 'E91999', '5-Butylthiophene-2-carboxylic acid', None, None]	184.055801	2.6794800000000008	missing	enammol	pluskal_enammol_5004_B19_id
JHFVKRLBHYSSBD-UHFFFAOYSA-N	JHFVKRLBHYSSBD	Cn1c2ccccc2c2c1sc(C(=O)O)c2	Cn1c2ccccc2c2c1sc(C(=O)O)c2	8-methyl-8H-thieno[2,3-b]indole-2-carboxylic acid	['8-methyl-8H-thieno[2,3-b]indole-2-carboxylic acid', '172869-21-5', '4-methylthieno[2,3-b]indole-2-carboxylic acid', 'SCHEMBL8504457', 'JHFVKRLBHYSSBD-UHFFFAOYSA-N', 'HMS1771N12', 'MFCD03617757', 'AKOS000117457', 'CCG-326178', 'WAY-388571', 'CS-0221729', 'EN300-09890', '8-Methylthieno[2,3-b]indole-2-carboxylic acid', '8T-0207', '8-methyl-8H-thieno[2,3-b]indole-2-carboxylicacid', 'Z56346836', '8-methyl-8H-thieno[2,3-b]indole-2-carboxylic acid', None, None]	231.0354	2.17965	positive	enammol	pluskal_enammol_5004_B19_id
ZMMKSSMRHFLZOL-UHFFFAOYSA-N	ZMMKSSMRHFLZOL	CCN(C)S(=O)(=O)c1csc(C(=O)O)c1	CCN(C)S(=O)(=O)c1csc(C(=O)O)c1	AKOS012927137	['AKOS012927137', '4-(N-Ethyl-N-methylsulfamoyl)thiophene-2-carboxylic acid', '893782-22-4', 'AKOS012927137', None, None]	249.01295	0.9239800000000002	negative	enammol	pluskal_enammol_5004_B19_id
XCULDPCOTWRRAU-UHFFFAOYSA-N	XCULDPCOTWRRAU	CCN(CC)Cc1ccc(C(=O)O)s1	CCN(CC)Cc1ccc(C(=O)O)s1	5-[(diethylamino)methyl]thiophene-2-carboxylic acid	['5-[(diethylamino)methyl]thiophene-2-carboxylic acid', '343943-37-3', '5-((Diethylamino)methyl)thiophene-2-carboxylic acid', 'AKOS003657334', 'CS-0298123', 'EN300-92378', '5-((Diethylamino)methyl)thiophene-2-carboxylicacid', '5-[(DIETHYLAMINO)METHYL]-2-THIOPHENECARBOXYLIC ACID', '5-[(diethylamino)methyl]thiophene-2-carboxylic acid', None, None]	213.08235	2.17868	positive	enammol	pluskal_enammol_5004_B19_id
VEGQMZMPMRZWMI-UHFFFAOYSA-N	VEGQMZMPMRZWMI	CP(C)(=O)c1ccc(C(=O)O)s1	CP(C)(=O)c1ccc(C(=O)O)s1	5-(Dimethylphosphoryl)thiophene-2-carboxylic acid	['5-(Dimethylphosphoryl)thiophene-2-carboxylic acid', '2361970-76-3', 'CS-0531075', '5-dimethylphosphorylthiophene-2-carboxylic acid', 'F75892', 'EN300-26273022', '5-(Dimethylphosphoryl)thiophene-2-carboxylic acid', None, None]	204.001002	1.63959	both	enammol	pluskal_enammol_5004_B19_id
JQLHUXQOTDLSQY-UHFFFAOYSA-N	JQLHUXQOTDLSQY	O=C(O)c1cc(C2CC2)cs1	O=C(O)c1cc(C2CC2)cs1	1252903-38-0	['1252903-38-0', '4-(Cyclopropyl)thiophene-2-carboxylic acid', '4-cyclopropylthiophene-2-carboxylic acid', 'SCHEMBL10148409', 'EN300-333326', 'G40996', 'Z1416198755', '1252903-38-0', None, None]	168.0245	2.2142800000000005	negative	enammol	pluskal_enammol_5004_B19_id
QKSXJQJLJNLEPE-UHFFFAOYSA-N	QKSXJQJLJNLEPE	CC(C)Cc1ccc(C(=O)O)s1	CC(C)Cc1ccc(C(=O)O)s1	5681-91-4	['5681-91-4', '5-(2-methylpropyl)thiophene-2-carboxylic acid', '5-ISOBUTYLTHIOPHENE-2-CARBOXYLIC ACID', 'MFCD01211014', '5-Isobutyl-thiophene-2-carboxylic acid', 'SCHEMBL261525', 'QKSXJQJLJNLEPE-UHFFFAOYSA-N', 'AKOS000313738', 'NCGC00335760-01', '5-ISOBUTYL-2-THIOPHENECARBOXYLIC ACID', 'CS-0264358', '5-(2-methylpropyl)thiophene-2-carboxylicacid', 'EN300-92647', 'G45834', 'AB01328522-02', 'Z1171157980', '5681-91-4', None, None]	184.055801	2.53538	missing	enammol	pluskal_enammol_5004_B20_id
JPYPGPPSQHMACH-UHFFFAOYSA-N	JPYPGPPSQHMACH	O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1	O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1	AKOS012928184	['AKOS012928184', 'AKOS012928184', None, None]	309.01295	1.87866	negative	enammol	pluskal_enammol_5004_B20_id
AWGXPALTEAYOKQ-UHFFFAOYSA-N	AWGXPALTEAYOKQ	O=C(O)c1ccc(CCc2ccccc2)s1	O=C(O)c1ccc(CCc2ccccc2)s1	CHEMBL4277348	['CHEMBL4277348', '5-(2-phenylethyl)thiophene-2-carboxylic acid', '375854-61-8', '5-(2-phenylethyl)-2-thiophenecarboxylic acid', 'DTXSID101259643', 'BDBM50467726', 'AKOS000278881', 'AU-059/43521849', 'CHEMBL4277348', None, None]	232.055801	3.067370000000002	missing	enammol	pluskal_enammol_5004_B20_id
SCJWOXHAIPTQOC-UHFFFAOYSA-N	SCJWOXHAIPTQOC	O=C(O)c1cc2c(CN(C3CCCCC3)C2)s1	O=C(O)c1cc2c(CN(C3CCCCC3)C2)s1	5-cyclohexyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid	['5-cyclohexyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid', 'AKOS000310013', '5-cyclohexyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid', None, None]	251.098	2.930470000000001	positive	enammol	pluskal_enammol_5004_B20_id
XLGRINRFBNCHQS-UHFFFAOYSA-N	XLGRINRFBNCHQS	COc1cc(Cl)nnc1	COc1cc(Cl)nnc1	3-CHLORO-5-METHOXYPYRIDAZINE	['3-CHLORO-5-METHOXYPYRIDAZINE', '123696-02-6', 'Pyridazine, 3-chloro-5-methoxy-', 'MFCD08236839', '3-chloro-5-methoxy-pyridazine', '3-chlor-5-methoxy-pyridazine', 'SCHEMBL2211310', 'DTXSID10450350', 'XLGRINRFBNCHQS-UHFFFAOYSA-N', 'AMY24929', 'AKOS006285760', 'CS-W019766', 'GS-3718', 'PB27887', 'AC-25128', 'SY097058', 'EN300-193403', 'A850808', 'W-205178', '3-CHLORO-5-METHOXYPYRIDAZINE', None, None]	144.00904	0.67619	positive	enammol	pluskal_enammol_5004_B20_id
QGMFBCDNJUZQBZ-UHFFFAOYSA-N	QGMFBCDNJUZQBZ	O=C(O)c1ccc(-c2ccccc2)s1	O=C(O)c1ccc(-c2ccccc2)s1	5-Phenylthiophene-2-carboxylic acid	['5-Phenylthiophene-2-carboxylic acid', '19163-24-7', '5-phenyl-2-thiophenecarboxylic acid', '2-Thiophenecarboxylic acid, 5-phenyl-', 'MFCD01313432', 'CHEMBL3951007', 'JMG', 'Ethyl2-piperidineacetate', '5-Phenyl-2-thenoic Acid', 'ChemDiv3_015508', 'AI-942/13331479', 'SCHEMBL1761545', 'DTXSID20353040', 'CHEBI:195051', 'QGMFBCDNJUZQBZ-UHFFFAOYSA-N', 'HMS1517A20', '5-phenyl 2-thiophenecarboxylic acid', 'BDBM50580240', '5-phenyl-thiophene-2-carboxylic acid', 'AKOS000117384', 'AC-2736', 'CCG-141742', 'CS-W002755', 'NCGC00319501-01', 'SY002758', 'AM20050508', 'P2347', 'EN300-11192', 'AB01102895-03', '4Z-0719', 'W-206415', 'Z57040441', '5-Phenylthiophene-2-carboxylic acid', None, None]	204.0245	2.678570000000001	missing	enammol	pluskal_enammol_5004_B20_id
VRNOULWNJXYFAU-UHFFFAOYSA-N	VRNOULWNJXYFAU	O=C(O)c1ccc(C2CC2)s1	O=C(O)c1ccc(C2CC2)s1	5-cyclopropylthiophene-2-carboxylic acid	['5-cyclopropylthiophene-2-carboxylic acid', '29481-28-5', '5-(Cyclopropyl)thiophene-2-carboxylic acid', 'SCHEMBL15525425', 'DTXSID201273440', 'AKOS004118960', '5-cyclopropylthiophene-2-carboxylicacid', '5-Cyclopropyl-2-thiophenecarboxylic acid', 'CS-0231398', 'EN300-108215', 'G46047', 'F8889-0905', 'Z992239760', '5-cyclopropylthiophene-2-carboxylic acid', None, None]	168.0245	2.2142800000000005	missing	enammol	pluskal_enammol_5004_B20_id
ZWZIELMLHCTSQY-UHFFFAOYSA-N	ZWZIELMLHCTSQY	O=C(O)c1cc2c(ncnc2Cl)s1	O=C(O)c1cc2c(ncnc2Cl)s1	4-CHLOROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID	['4-CHLOROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID', '86825-96-9', 'SCHEMBL3976703', 'Thieno[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-', 'DTXSID70726402', 'ZWZIELMLHCTSQY-UHFFFAOYSA-N', 'AMY33840', 'MFCD20265442', 'AKOS022925542', 'PB19719', 'AS-36213', 'CS-0050882', 'A863033', '4-CHLOROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYLICACID', '4-CHLOROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID', None, None]	213.960376	1.55977	negative	enammol	pluskal_enammol_5004_B20_id
DOAFBJFYWLESRS-UHFFFAOYSA-N	DOAFBJFYWLESRS	O=C(O)c1cc(-c2ccccc2)cs1	O=C(O)c1cc(-c2ccccc2)cs1	4-phenylthiophene-2-carboxylic Acid	['4-phenylthiophene-2-carboxylic Acid', '21676-88-0', '4-phenyl-thiophene-2-carboxylic acid', 'SCHEMBL505511', 'DTXSID50361138', 'DOAFBJFYWLESRS-UHFFFAOYSA-N', 'AMY32647', 'MFCD03408007', 'AKOS000118489', 'FS-1448', '4-Phenylthiophene-2-carboxylic acid, 97%', 'CS-0212925', 'EN300-13080', 'F16210', '3-AMINO-3-PYRIDIN-2-YL-PROPIONICACIDAMIDE', 'A815597', 'J-014229', 'Z89265775', '4-phenylthiophene-2-carboxylic Acid', None, None]	204.0245	2.678570000000001	missing	enammol	pluskal_enammol_5004_B21_id
BJDXNKJQTLSJPM-UHFFFAOYSA-N	BJDXNKJQTLSJPM	CC(C)(C)c1ccc(C(=O)O)s1	CC(C)(C)c1ccc(C(=O)O)s1	5-tert-butylthiophene-2-carboxylic acid	['5-tert-butylthiophene-2-carboxylic acid', '29212-25-7', '5-tert-Butyl-thiophene-2-carboxylic acid', '5-(tert-butyl)thiophene-2-carboxylic acid', '478022-18-3', '2-Thiophenecarboxylic acid, 5-(1,1-dimethylethyl)-', 'CHEMBL4285304', '5-tert-Butyl-2-thiophenecarboxylic acid', '5-TERT-BUTYL-THIOPHENE-2-CARBOXYLICACID', 'SCHEMBL335624', 'DTXSID30332503', 'AMY37739', 'BDBM50467720', 'GEO-03234', 'MFCD01566583', 'AKOS000313577', 'FS-1672', 'NCGC00335762-01', '2-Thiophenecarboxylic acid, 5-tert-butyl-', '5-tert-Butyl-2-thiophenecarboxylic acid #', 'CS-0062487', 'EN300-109496', 'AB01328526-02', '5-(1,1-dimethylethyl)-2-thiophenecarboxylic acid', 'A819813', '5-tert-Butyl-thiophene-2-carboxylic acid, AldrichCPR', 'Z431535920', '5-tert-butylthiophene-2-carboxylic acid', None, None]	184.055801	2.63438	missing	enammol	pluskal_enammol_5004_B21_id
IRDAEUDNKBRCAE-UHFFFAOYSA-N	IRDAEUDNKBRCAE	CCc1c(Br)cc(C(=O)O)s1	CCc1c(Br)cc(C(=O)O)s1	4-bromo-5-ethylthiophene-2-carboxylic acid	['4-bromo-5-ethylthiophene-2-carboxylic acid', '40477-61-0', '4-bromo-5-ethyl-thiophene-2-carboxylic Acid', '4-bromo-5-ethyl-2-thiophenecarboxylic acid', 'MFCD03422295', '2-Thiophenecarboxylic acid, 4-bromo-5-ethyl-', 'SCHEMBL1531502', 'DTXSID90396121', 'IRDAEUDNKBRCAE-UHFFFAOYSA-N', 'AKOS000308640', 'LS-01101', 'CS-0145837', 'EN300-83635', 'G29488', '4-Bromo-5-ethyl-2-thiophenecarboxylic acid, AldrichCPR', 'Z1245633690', '864135-52-4', '4-bromo-5-ethylthiophene-2-carboxylic acid', None, None]	233.935013	2.6617800000000003	negative	enammol	pluskal_enammol_5004_B21_id
BYRDIQHMLDWJEZ-UHFFFAOYSA-N	BYRDIQHMLDWJEZ	CN1CCOc2c1c(Cl)nnc2Cl	CN1CCOc2c1c(Cl)nnc2Cl	5,8-DICHLORO-3,4-DIHYDRO-4-METHYL-2H-PYRIDAZINO[4,5-B][1,4]OXAZINE	['5,8-DICHLORO-3,4-DIHYDRO-4-METHYL-2H-PYRIDAZINO[4,5-B][1,4]OXAZINE', '1259224-16-2', '5,8-dichloro-4-methyl-2,3-dihydropyridazino[4,5-b][1,4]oxazine', 'SCHEMBL2175236', 'DTXSID201164762', 'PB14022', 'SY312079', 'CS-0055292', 'P13196', '5,8-Dichloro-4-methyl-2H,3H,4H-pyridazino[4,5-b][1,4]oxazine', '5,8-Dichloro-3,4-dihydro-4-methyl-2H-pyridazino[4,5-b]-1,4-oxazine', '5,8-Dichloro-4-methyl-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazine', '5,8-DICHLORO-3,4-DIHYDRO-4-METHYL-2H-PYRIDAZINO[4,5-B][1,4]OXAZINE', None, None]	218.996617	0.7689800000000001	positive	enammol	pluskal_enammol_5004_B21_id
ISFWZEJVUDTOCW-UHFFFAOYSA-N	ISFWZEJVUDTOCW	O=C(O)c1cc2c(CCOC23CCNCC3)s1	O=C(O)c1cc2c(CCOC23CCNCC3)s1	6',7'-dihydrospiro[piperidine-4,4'-thieno[3,2-c]pyran]-2'-carboxylic acid	[None, None, None]	253.077264	1.4335699999999998	positive	enammol	pluskal_enammol_5004_B21_id
OSMCGNGRWOTGKI-UHFFFAOYSA-N	OSMCGNGRWOTGKI	Nc1n[nH]c(Cl)cc1=O	Nc1n[nH]c(Cl)cc1=O	3-Amino-6-chloropyridazin-4-ol	['3-Amino-6-chloropyridazin-4-ol', '1361947-75-2', '3-amino-6-chloro-1H-pyridazin-4-one', 'MFCD18382577', 'CS-0100062', 'D76057', 'EN300-2991467', '3-Amino-6-chloropyridazin-4-ol', None, None]	145.004289	0.5247799999999999	both	enammol	pluskal_enammol_5004_B21_id
TWNOQIUTCPUKOZ-UHFFFAOYSA-N	TWNOQIUTCPUKOZ	O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1	O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1	Z737717718	['Z737717718', 'Z737717718', None, None]	309.01295	1.59966	negative	enammol	pluskal_enammol_5004_B21_id
LIKIMWYKJUFVJP-UHFFFAOYSA-N	LIKIMWYKJUFVJP	CC(=O)c1ccc(C(=O)O)s1	CC(=O)c1ccc(C(=O)O)s1	5-acetylthiophene-2-carboxylic acid	['5-acetylthiophene-2-carboxylic acid', '4066-41-5', '5-acetyl-2-thiophenecarboxylic acid', '5-acetyl-thiophene-2-carboxylic acid', '2-Thiophenecarboxylic acid, 5-acetyl-', 'MFCD00055512', '5-Carboxy-2-acetylthiophene', '5-Acetylthiophene-2-carboxylicacid', '5-Acetyl-2-thenoic Acid', 'SCHEMBL593258', 'DTXSID90395811', 'LIKIMWYKJUFVJP-UHFFFAOYSA-N', 'CS-B1379', 'STR05216', '5-acetyl-thiophen-2-carboxylic acid', 'AM9902', 'FD7379', '5-Acetyl thiophene-2-carboxylic acid', '5-acetyl-2-thiophene-carboxylic acid', 'AKOS001138527', 'PS-5005', 'SB67081', 'NCGC00329121-01', 'SY050152', 'EN300-14656', '5-Acetyl-2-thiophenecarboxylic acid, AldrichCPR', 'AB01323246-02', 'W-202671', 'F0001-1150', 'Z104378254', '5-acetylthiophene-2-carboxylic acid', None, None]	170.003765	1.53948	missing	enammol	pluskal_enammol_5004_B21_id
JPZOWHBUGKWUEC-UHFFFAOYSA-N	JPZOWHBUGKWUEC	Cc1ccc(C(=O)Oc2cc(Cl)nnc2-c2ccccc2)cc1	Cc1ccc(C(=O)Oc2cc(Cl)nnc2-c2ccccc2)cc1	6-chloro-3-phenyl-4-pyridazinyl 4-methylbenzoate	['6-chloro-3-phenyl-4-pyridazinyl 4-methylbenzoate', '(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzoate', 'AE-406/41057006', '6-chloro-3-phenyl-4-pyridazinyl 4-methylbenzoate', None, None]	324.066555	3.372770000000002	positive	enammol	pluskal_enammol_5004_B22_id
YMNJCWLKSHDYSE-UHFFFAOYSA-N	YMNJCWLKSHDYSE	Clc1nncc(OCc2ccccc2)c1	Clc1nncc(OCc2ccccc2)c1	5-(benzyloxy)-3-chloropyridazine	['5-(benzyloxy)-3-chloropyridazine', '1346691-32-4', '3-chloro-5-phenylmethoxypyridazine', 'SCHEMBL21055345', 'DTXSID80745028', 'AMY36394', 'WDC69132', 'MFCD19688848', 'AKOS016844402', 'DS-7055', 'CS-0156178', 'O11295', 'A925635', '5-(benzyloxy)-3-chloropyridazine', None, None]	220.040341	2.1918800000000003	positive	enammol	pluskal_enammol_5004_B22_id
SLWRTVINHWIGTK-UHFFFAOYSA-N	SLWRTVINHWIGTK	CS(=O)(=O)c1ccc(C(=O)O)s1	CS(=O)(=O)c1ccc(C(=O)O)s1	5-(METHYLSULFONYL)THIOPHENE-2-CARBOXYLIC ACID	['5-(METHYLSULFONYL)THIOPHENE-2-CARBOXYLIC ACID', '60166-86-1', '5-methylsulfonylthiophene-2-carboxylic acid', '5-methanesulfonylthiophene-2-carboxylic acid', '5-(Methylsulphonyl)thiophene-2-carboxylic acid', 'Maybridge1_007675', 'C6H6O4S2', 'SCHEMBL322182', 'HMS563E19', 'DTXSID60372376', 'SLWRTVINHWIGTK-UHFFFAOYSA-N', 'MFCD00173745', 'AKOS016003772', 'CCG-252888', 'PS-4633', '5-methanesulfonyl-2-thiphenecarboxylic acid', 'CS-0205963', '(5-methylsulfonyl)thiophene-2-carboxylic acid', '2-Thiophenecarboxylicacid,5-(methylsulfonyl)-', '5-Methanesulfonyl thiophene-2-carboxylic acid', '5-methanesulfonyl-thiophene-2-carboxylic acid', 'EN300-78011', 'A832622', '5-(METHYLSULFONYL)THIOPHENE-2-CARBOXYLICACID', 'Z1202231869', '5-(methylsulfonyl)thiophene-2-carboxylic acid, AldrichCPR', '5-(METHYLSULFONYL)THIOPHENE-2-CARBOXYLIC ACID', None, None]	205.970751	0.6870800000000001	missing	enammol	pluskal_enammol_5004_B22_id
ANGWHUYUGGKCKY-UHFFFAOYSA-N	ANGWHUYUGGKCKY	Cc1nn(Cc2ccc(C(=O)O)s2)c(C)c1	Cc1nn(Cc2ccc(C(=O)O)s2)c(C)c1	AKOS000309612	['AKOS000309612', '5-[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHYL]-2-THIOPHENECARBOXYLIC ACID', 'AKOS000309612', None, None]	236.061949	2.0891	positive	enammol	pluskal_enammol_5004_B22_id
SBHHIUSSPNDSMP-UHFFFAOYSA-N	SBHHIUSSPNDSMP	O=C(O)c1cc2c(s1)C1(CCNCC1)OCC2	O=C(O)c1cc2c(s1)C1(CCNCC1)OCC2	4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxylic acid	[None, None, None]	253.077264	1.4335699999999998	positive	enammol	pluskal_enammol_5004_B22_id
ZRQHWNVTOWFQTA-UHFFFAOYSA-N	ZRQHWNVTOWFQTA	CC(=O)Nc1ccc(C(=O)O)s1	CC(=O)Nc1ccc(C(=O)O)s1	89499-46-7	['89499-46-7', '5-(acetylamino)thiophene-2-carboxylic acid', '5-acetamidothiophene-2-carboxylic acid', '2-Thiophenecarboxylicacid, 5-(acetylamino)-', '5-(acetylamino)-2-thiophenecarboxylic acid', 'SCHEMBL6735515', 'DTXSID00409453', 'ZRQHWNVTOWFQTA-UHFFFAOYSA-N', '5-acetamidothiophene-2-carboxylicacid', 'MFCD07440341', 'AKOS002668322', '5-acetamido-thiophene-2-carboxylic acid', 'CS-0242819', '2-Thiophenecarboxylic acid, 5-(acetylamino)-', 'EN300-25577', 'G58369', 'Z211346840', '89499-46-7', None, None]	185.014664	0.96938	negative	enammol	pluskal_enammol_5004_B22_id
GIKRNWSWBGWABK-UHFFFAOYSA-N	GIKRNWSWBGWABK	CCCc1ccc(C(=O)O)s1	CCCc1ccc(C(=O)O)s1	5-propylthiophene-2-carboxylic acid	['5-propylthiophene-2-carboxylic acid', '63068-73-5', '5-Propyl-thiophene-2-carboxylic acid', '5-propyl-2-thiophenecarboxylic acid', 'MFCD04970762', 'SCHEMBL262537', 'GIKRNWSWBGWABK-UHFFFAOYSA-N', '5-propylthiophene-2-carboxylicacid', 'HMS1698E14', 'AKOS000310775', 'AT16415', '5-n-Propyl-thiophene-2-carboxylic acid', 'NCGC00319477-01', 'CS-0196015', 'EN300-92768', 'AB01316001-02', 'Z1198165049', '5-propylthiophene-2-carboxylic acid', None, None]	170.040151	2.28938	missing	enammol	pluskal_enammol_5004_B22_id
FRMOGHTYZAENGS-UHFFFAOYSA-N	FRMOGHTYZAENGS	O=C(O)c1cc(F)cs1	O=C(O)c1cc(F)cs1	4-Fluorothiophene-2-carboxylic acid	['4-Fluorothiophene-2-carboxylic acid', '32431-72-4', '2-Thiophenecarboxylic acid, 4-fluoro-', '2-Thiophenecarboxylic acid,4-fluoro-', 'MFCD10566738', '4-Fluorothiophene-2-carboxylicacid', 'SCHEMBL3973714', 'DTXSID40617595', 'AKOS006305032', 'DS-11021', 'SY102749', 'CS-0040859', 'EN300-150747', 'A821268', 'Z1198275133', '4-Fluorothiophene-2-carboxylic acid', None, None]	145.983779	1.53069	negative	enammol	pluskal_enammol_5004_B22_id
OSEOWUZNKCPURB-UHFFFAOYSA-N	OSEOWUZNKCPURB	CC(C(=O)Nc1c(Cl)ccc(Cl)c1)N1CCn2ccnc12	CC(C(=O)Nc1c(Cl)ccc(Cl)c1)N1CCn2ccnc12	Z2951989873	['Z2951989873', '2-{1H,2H,3H-[1,3]diazolo[1,2-a]imidazol-1-yl}-N-(2,5-dichlorophenyl)propanamide', 'Z2951989873', '2-{1H,2H,3H-[1,3]diazolo[1,2-a]imidazol-1-yl}-N-(2,5-dichlorophenyl)propanamide', None]	324.054466	2.27588	positive	enammol	pluskal_enammol_5004_C3_id
COWZPSUDTMGBAT-UHFFFAOYSA-N	COWZPSUDTMGBAT	O=C(O)c1ccc(Br)s1	O=C(O)c1ccc(Br)s1	5-Bromothiophene-2-carboxylic acid	['5-Bromothiophene-2-carboxylic acid', '7311-63-9', '5-Bromo-2-thiophenecarboxylic acid', '2-bromo-5-carboxythiophene', '2-Thiophenecarboxylic acid, 5-bromo-', '5-Bromothiophene-2-carboxylicacid', '2-Bromothiophene-5-carboxylic acid', '5-Bromo-thiophene-2-carboxylic acid', 'CHEMBL4291755', 'MFCD00079725', '5-bromo-2-thiophenecarboxylic', 'NSC408675', 'Maybridge1_002056', 'SCHEMBL71972', 'BIDD:GT0738', '5-bromothiophene carboxylic acid', 'HMS547F10', 'DTXSID90325113', '2-Bromo-5-thiophenecarboxylic acid', '2-bromothiophene-5 carboxylic acid', '5-bromo-thiophen-2-carboxylic acid', 'BCP26484', 'CS-B0139', '5-bromo-2-thiophene carboxylic acid', '5-bromo-2-thiophene-carboxylic acid', 'BDBM50467717', 'GEO-00586', '5-Bromo-2-thiophenecarboxylic acid #', 'AKOS000281427', 'CCG-236114', 'FS-2538', 'NSC 408675', 'NSC-408675', 'PB21666', 'BP-12682', 'HY-30133', 'SY003028', '5-Bromo-2-thiophenecarboxylic acid, 97%', 'AM20100699', 'B2302', 'EN300-00712', 'A15775', 'Z56946865', '5-Bromothiophene-2-carboxylic acid', None, None]	205.903712	2.15409	negative	enammol	pluskal_enammol_5004_C3_id
UNRLIVDGCWAZQO-UHFFFAOYSA-N	UNRLIVDGCWAZQO	CC(C)c1ccc(C(=O)O)s1	CC(C)c1ccc(C(=O)O)s1	29481-42-3	['29481-42-3', '5-(propan-2-yl)thiophene-2-carboxylic acid', '5-isopropylthiophene-2-carboxylic acid', '2-Thiophenecarboxylic acid, 5-(1-methylethyl)-', '5-propan-2-ylthiophene-2-carboxylic acid', 'MFCD08696379', 'SCHEMBL2141423', 'DTXSID10599137', 'UNRLIVDGCWAZQO-UHFFFAOYSA-N', 'AKOS000313737', 'AT16423', 'NCGC00335758-01', '5-(propan-2-yl)thiophene-2-carboxylicacid', 'CS-0217908', '5-ISOPROPYL-2-THIOPHENECARBOXYLIC ACID', 'EN300-92621', 'AB01328518-02', 'Z361925570', '29481-42-3', None, None]	170.040151	2.46028	missing	enammol	pluskal_enammol_5004_C3_id
FGJKNERUVOLOBB-UHFFFAOYSA-N	FGJKNERUVOLOBB	CC(C)Oc1c(Cl)sc(C(=O)O)c1	CC(C)Oc1c(Cl)sc(C(=O)O)c1	5-Chloro-4-isopropoxythiophene-2-carboxylic acid	['5-Chloro-4-isopropoxythiophene-2-carboxylic acid', '1779121-96-8', '5-Chloro-4-isopropoxythiophene-2-carboxylicacid', 'G72342', '5-chloro-4-propan-2-yloxythiophene-2-carboxylic acid', '5-Chloro-4-isopropoxythiophene-2-carboxylic acid', None, None]	219.996093	2.3697800000000004	negative	enammol	pluskal_enammol_5004_C3_id
JELCXTWBBLAQMG-UHFFFAOYSA-N	JELCXTWBBLAQMG	CCSc1ccc(C(=O)O)s1	CCSc1ccc(C(=O)O)s1	5-(ETHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID	['5-(ETHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID', '101861-40-9', '5-ethylsulfanylthiophene-2-carboxylic Acid', '5-(ethylsulfanyl)thiophene-2-carboxylic acid', '2-Thiophenecarboxylic acid, 5-(ethylthio)-', 'DTXSID70353919', 'AKOS B029968', 'MFCD00738671', 'AKOS000313681', '5-(Ethylthio)-2-thiophenecarboxylic acid', 'CS-0264302', 'EN300-92547', '5-(ETHYLTHIO)THIOPHENE-2-CARBOXYLICACID', '5-(ETHYLSULFANYL)-2-THIOPHENECARBOXYLIC ACID', '5-(ethylthio)thiophene-2-carboxylic acid, AldrichCPR', '5-(ETHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID', None, None]	187.996571	2.39558	missing	enammol	pluskal_enammol_5004_C3_id
XQURBTZGKJENJS-UHFFFAOYSA-N	XQURBTZGKJENJS	O=C(O)c1ccc(F)s1	O=C(O)c1ccc(F)s1	5-fluorothiophene-2-carboxylic acid	['5-fluorothiophene-2-carboxylic acid', '4377-58-6', '5-FLUORO-2-THIOPHENECARBOXYLIC ACID', '5-FLUORO-THIOPHENE-2-CARBOXYLIC ACID', '5-FLUOROTHIOPHEN-2-CARBOXYLIC ACID', 'CHEMBL4288339', '5-Fluoro-2-thiophenecarboxylicacid', 'MFCD07787557', '2-Thiophenecarboxylic acid, 5-fluoro-', 'SCHEMBL1978930', 'DTXSID20473015', 'AKOS B029946', 'XQURBTZGKJENJS-UHFFFAOYSA-N', '5-fluorothiophene-2-carboxylicacid', 'AMY23549', 'BCP06836', 'CS-D0304', 'BDBM50467737', 'AKOS000313765', 'PB22097', 'DS-12454', 'SY042026', 'EN300-106868', 'A826422', 'J-517526', 'Z1198175121', '5-fluorothiophene-2-carboxylic acid', None, None]	145.983779	1.53069	negative	enammol	pluskal_enammol_5004_C3_id
NBOHEBIKMZEMRV-UHFFFAOYSA-N	NBOHEBIKMZEMRV	CC1CCCC(C)N1Cc1ccc(C(=O)O)s1	CC1CCCC(C)N1Cc1ccc(C(=O)O)s1	1245808-20-1	['1245808-20-1', '5-[(2,6-dimethylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid', '5-((2,6-Dimethylpiperidin-1-yl)methyl)thiophene-2-carboxylic acid', 'AKOS005168969', 'CS-0264227', 'EN300-92366', 'Z1134175939', '5-((2,6-Dimethylpiperidin-1-yl)methyl)thiophene-2-carboxylicacid', '5-[(2,6-DIMETHYLPIPERIDINO)METHYL]-2-THIOPHENECARBOXYLIC ACID', '1245808-20-1', None, None]	253.11365	3.099780000000001	positive	enammol	pluskal_enammol_5004_C3_id
TWIVYJZTHNAPIY-UHFFFAOYSA-N	TWIVYJZTHNAPIY	Cc1nn(Cc2csc(C(=O)O)c2)c(C)c1	Cc1nn(Cc2csc(C(=O)O)c2)c(C)c1	1006485-96-6	['1006485-96-6', '4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid', '4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)thiophene-2-carboxylic acid', '4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid', 'MFCD06803413', 'AKOS000309536', 'CS-0325518', '4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)thiophene-2-carboxylicacid', '4-[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHYL]-2-THIOPHENECARBOXYLIC ACID', '1006485-96-6', None, None]	236.061949	2.0891	both	enammol	pluskal_enammol_5004_C3_id
OFTLKSZFDRUDDV-UHFFFAOYSA-N	OFTLKSZFDRUDDV	Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1	Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1	Z1603489873	['Z1603489873', '1-[3-[[2-(5-Methylfuran-2-yl)acetyl]amino]phenyl]pyrazole-3-carboxylic acid', '1-{3-[2-(5-methylfuran-2-yl)acetamido]phenyl}-1H-pyrazole-3-carboxylic acid', 'Z1603489873', '1-{3-[2-(5-methylfuran-2-yl)acetamido]phenyl}-1H-pyrazole-3-carboxylic acid', None]	325.106256	1.91837	both	enammol	pluskal_enammol_5004_C4_id
YMEBQTIRKVLKJD-UHFFFAOYSA-N	YMEBQTIRKVLKJD	CC(C)(C)n1cc(-c2c3[nH]c(=O)[nH]c3ccc2)cn1	CC(C)(C)n1cc(-c2c3[nH]c(=O)[nH]c3ccc2)cn1	4-(1-tert-butyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one	['4-(1-tert-butyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', '4-(1-tert-butyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', '4-(1-tert-butyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	256.132411	2.5661500000000004	positive	enammol	pluskal_enammol_5004_C4_id
HJZFPRVFLBBAMU-UHFFFAOYSA-N	HJZFPRVFLBBAMU	O=C(O)c1cc(Br)cs1	O=C(O)c1cc(Br)cs1	4-BROMO-2-THIOPHENECARBOXYLIC ACID	['4-BROMO-2-THIOPHENECARBOXYLIC ACID', '16694-18-1', '4-bromothiophene-2-carboxylic acid', '2-Thiophenecarboxylic acid, 4-bromo-', '4-Bromo-thiophene-2-carboxylic acid', '4-Bromo-2-thiophene carboxylic acid', 'MFCD03422294', '4-Bromo-2-thiophenecarboxylicacid', '3-Bromothiophene-5-carboxylic acid', 'SCHEMBL425130', 'DTXSID80346211', 'BCP23277', '4-bromanylthiophene-2-carboxylic acid', 'AKOS000308639', 'AC-7477', 'CS-W003059', 'FS-1858', 'PB29256', 'SB10567', 'NCGC00340675-01', 'BP-10665', 'SY002033', 'A3701', 'AM20090001', 'B3386', 'EN300-45584', '4-Bromo-2-thiophenecarboxylic acid, AldrichCPR', 'AB01332958-02', '1Y-0227', 'A810796', 'AF-960/00468042', 'Q-103258', 'F2191-0250', 'Z275128148', '4-BROMO-2-THIOPHENECARBOXYLIC ACID', None, None]	205.903712	2.15409	missing	enammol	pluskal_enammol_5004_C4_id
ISGHIGMGRPSNGM-UHFFFAOYSA-N	ISGHIGMGRPSNGM	N#Cc1csc(C(=O)O)c1	N#Cc1csc(C(=O)O)c1	4-Cyanothiophene-2-carboxylic acid	['4-Cyanothiophene-2-carboxylic acid', '406719-77-5', '2-Thiophenecarboxylic acid, 4-cyano-', '4-Cyanothiophene-2-carboxylicacid', 'SCHEMBL837044', 'AMY7578', 'DTXSID50620510', 'ISGHIGMGRPSNGM-UHFFFAOYSA-N', 'MFCD05664844', 'AKOS015898723', 'PS-3300', 'SB67055', 'CS-0101116', 'EN300-102306', 'Z1255419942', '4-Cyanothiophene-2-carboxylic acid', None, None]	152.988449	1.20856	negative	enammol	pluskal_enammol_5004_C4_id
GEADLVQFNUOHMM-UHFFFAOYSA-N	GEADLVQFNUOHMM	COc1cc(Cl)nn(-c2ccccc2)c1=O	COc1cc(Cl)nn(-c2ccccc2)c1=O	6-Chloro-4-methoxy-2-phenyl-3(2H)-pyridazinone	['6-Chloro-4-methoxy-2-phenyl-3(2H)-pyridazinone', '6-chloro-4-methoxy-2-phenylpyridazin-3-one', '4884-40-6', 'Oprea1_038204', 'MLS000702409', 'Pyridazin-3(2H)-one, 6-chloro-4-methoxy-2-phenyl-', 'CHEMBL1589536', 'SCHEMBL13219396', 'GEADLVQFNUOHMM-UHFFFAOYSA-N', 'HMS2534M08', 'SMR000224825', 'AB00082051-01', 'AE-641/00129022', 'SR-01000206197', '6-Chloro-4-methoxy-2-phenyl-3(2H)-pyridazinone #', 'SR-01000206197-1', '6-Chloro-4-methoxy-2-phenyl-3(2H)-pyridazinone', None, None]	236.035255	2.14197	positive	enammol	pluskal_enammol_5004_C4_id
HSHPZFSEXMTXSY-UHFFFAOYSA-N	HSHPZFSEXMTXSY	Cc1c(Br)sc(C(=O)O)c1	Cc1c(Br)sc(C(=O)O)c1	5-bromo-4-methylthiophene-2-carboxylic acid	['5-bromo-4-methylthiophene-2-carboxylic acid', '54796-53-1', 'MFCD11110671', '5-Bromo-4-methylthiophene-2-carboxylicacid', '5-bromo-4-methyl-thiophene-2-carboxylic acid', 'SCHEMBL1472954', 'DTXSID30619725', 'HSHPZFSEXMTXSY-UHFFFAOYSA-N', 'AKOS016010837', 'AS-48196', 'SY133724', '5-Bromo4-methylthiophene-2-carboxylic acid', '2-Thiophenecarboxylicacid,5-bromo-4-methyl-', '5-bromo-4-methyl-2-thiophenecarboxylic acid', '5-Bromo-4-methylthiophene-2-caeboxylic acid', 'CS-0136778', 'EN300-102413', 'F19706', 'A830371', 'J-517107', '5-Bromo-4-methyl-2-thiophenecarboxylic acid, AldrichCPR', 'Z1269169628', '5-bromo-4-methylthiophene-2-carboxylic acid', None, None]	219.919363	2.4078	missing	enammol	pluskal_enammol_5004_C4_id
QHUQNZMROQKPRS-UHFFFAOYSA-N	QHUQNZMROQKPRS	NC(=O)c1ccc(C(=O)O)s1	NC(=O)c1ccc(C(=O)O)s1	5-carbamoylthiophene-2-carboxylic acid	['5-carbamoylthiophene-2-carboxylic acid', '345992-88-3', '5-(AMINOCARBONYL)THIOPHENE-2-CARBOXYLIC ACID', 'Oprea1_059995', 'SCHEMBL2424445', 'DTXSID70352341', 'MFCD01995749', 'AKOS000197127', 'LS-03486', 'CS-0216802', 'EN300-61351', 'G55000', 'SR-01000532006', 'SR-01000532006-1', 'Z57475041', 'F0912-1358', '5-carbamoylthiophene-2-carboxylic acid', None, None]	170.999014	0.4357800000000002	missing	enammol	pluskal_enammol_5004_C4_id
FMXYBKOCJXQJOV-UHFFFAOYSA-N	FMXYBKOCJXQJOV	O=C(O)c1ccc(-c2ccn[nH]2)s1	O=C(O)c1ccc(-c2ccn[nH]2)s1	656226-63-0	['656226-63-0', '5-(1H-pyrazol-3-yl)thiophene-2-carboxylic acid', '5-(1H-Pyrazol-3-yl)-2-thiophenecarboxylic acid', '5-(1H-pyrazol-5-yl)thiophene-2-carboxylic acid', 'MFCD08361642', 'SCHEMBL5903720', 'DTXSID90590743', 'AKOS005168993', 'AS-47442', '5-(1H-pyrazol-3-yl)thiophene-2-carboxylicacid', 'EN300-103394', 'F13752', 'Z1198177197', '656226-63-0', None, None]	194.014998	1.40167	positive	enammol	pluskal_enammol_5004_C4_id
BFGFBCTZKRZGIM-UHFFFAOYSA-N	BFGFBCTZKRZGIM	COc1c(F)cc(CS(=O)(=O)c2nnc3CCCCCn32)cc1	COc1c(F)cc(CS(=O)(=O)c2nnc3CCCCCn32)cc1	Z432546220	['Z432546220', '3-[(3-fluoro-4-methoxyphenyl)methanesulfonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine', 'Z432546220', '3-[(3-fluoro-4-methoxyphenyl)methanesulfonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine', None]	339.105291	1.44626	positive	enammol	pluskal_enammol_5004_C5_id
VNNAXEJGTOYJEP-UHFFFAOYSA-N	VNNAXEJGTOYJEP	O=C(O)c1ccc(-c2c[nH]nc2)s1	O=C(O)c1ccc(-c2c[nH]nc2)s1	5-(1H-Pyrazol-4-yl)thiophene-2-carboxylic Acid	['5-(1H-Pyrazol-4-yl)thiophene-2-carboxylic Acid', '1017794-49-8', '5-(1h-pyrazol-4-yl)-2-thiophenecarboxylic acid', '2-Thiophenecarboxylic acid, 5-(1H-pyrazol-4-yl)-', 'SCHEMBL3725272', 'DTXSID40650361', 'MFCD08056305', 'AKOS015995497', 'TS-00285', 'CS-0318909', 'F15191', '5-(1H-Pyrazol-4-yl)thiophene-2-carboxylicAcid', 'A897051', '5-(1H-Pyrazol-4-yl)thiophene-2-carboxylic Acid', None, None]	194.014998	1.40167	positive	enammol	pluskal_enammol_5004_C5_id
KAPWVQLXFIZKGS-UHFFFAOYSA-N	KAPWVQLXFIZKGS	N#Cc1ccc(C(=O)O)s1	N#Cc1ccc(C(=O)O)s1	5-cyanothiophene-2-carboxylic acid	['5-cyanothiophene-2-carboxylic acid', '59786-39-9', 'MFCD12027190', '2-Thiophenecarboxylic acid, 5-cyano-', 'Thiophene-2-carboxylic acid, 5-cyano-', 'SCHEMBL3960184', '5-cyanothiophene-2-carboxylicacid', 'DTXSID60423579', '5-Cyano-thiophene-2-carboxylic acid', 'AKOS000266613', 'BS-13340', 'SY194482', 'CS-0205393', 'EN300-97862', 'A855932', 'Z1198343175', '5-cyanothiophene-2-carboxylic acid', None, None]	152.988449	1.20856	negative	enammol	pluskal_enammol_5004_C5_id
URMZBSZJPVHQGB-UHFFFAOYSA-N	URMZBSZJPVHQGB	O=C(O)c1cc(S(=O)(=O)N2CCCC2)cs1	O=C(O)c1cc(S(=O)(=O)N2CCCC2)cs1	4-(Pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylic acid	['4-(Pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylic acid', '446029-57-8', '4-(Pyrrolidine-1-sulfonyl)-thiophene-2-carboxylic acid', 'Oprea1_832863', '4-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid', 'URMZBSZJPVHQGB-UHFFFAOYSA-N', 'AKOS010306180', 'CS-0366421', 'EU-0053268', 'SR-01000538628', 'SR-01000538628-1', '4-(Pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylicacid', '4-(Pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylic acid', None, None]	261.01295	1.06808	negative	enammol	pluskal_enammol_5004_C5_id
RYFSRJFRRLRADM-UHFFFAOYSA-N	RYFSRJFRRLRADM	COCc1ccc(C(=O)O)s1	COCc1ccc(C(=O)O)s1	5-(methoxymethyl)thiophene-2-carboxylic acid	['5-(methoxymethyl)thiophene-2-carboxylic acid', '61855-04-7', '5-Methoxymethyl-thiophene-2-carboxylic acid', '5-(Methoxymethyl)-2-thiophenecarboxylic acid', '5-Methoxymethyl-2-thiophenecarboxylic acid', 'CHEMBRDG-BB 4004231', 'SCHEMBL836468', 'DTXSID90343211', 'MFCD02735563', 'AKOS000300538', 'LS-08967', '5-(methoxymethyl)thiophene-2-carboxylicacid', 'CS-0196011', 'E89655', 'EN300-7241915', 'A918526', 'Z1134175323', '5-(methoxymethyl)thiophene-2-carboxylic acid', None, None]	172.019415	1.4832800000000002	positive	enammol	pluskal_enammol_5004_C5_id
SRQGZXCRGDNGMW-UHFFFAOYSA-N	SRQGZXCRGDNGMW	O=C(O)c1cc2c(CN(C3CCCC3)C2)s1	O=C(O)c1cc2c(CN(C3CCCC3)C2)s1	5-cyclopentyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid	['5-cyclopentyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid', '5-CYCLOPENTYL-4H,5H,6H-THIENO[2,3-C]PYRROLE-2-CARBOXYLIC ACID', 'AKOS021983109', 'NCGC00432843-01', '5-cyclopentyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid', '5-cyclopentyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid', None, None]	237.08235	2.540370000000001	positive	enammol	pluskal_enammol_5004_C5_id
OPKYOQJSJSCWTO-UHFFFAOYSA-N	OPKYOQJSJSCWTO	O=C(O)c1cc(Cn2cccn2)cs1	O=C(O)c1cc(Cn2cccn2)cs1	1006334-13-9	['1006334-13-9', '4-(1H-pyrazol-1-ylmethyl)thiophene-2-carboxylic acid', '4-((1H-Pyrazol-1-yl)methyl)thiophene-2-carboxylic acid', '4-(pyrazol-1-ylmethyl)thiophene-2-carboxylic acid', '4-[(1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid', 'MFCD06803411', 'AKOS000309528', 'CS-0264454', 'EN300-92822', '4-((1H-Pyrazol-1-yl)methyl)thiophene-2-carboxylicacid', '1006334-13-9', None, None]	208.030648	1.58168	both	enammol	pluskal_enammol_5004_C5_id
JUPQMRVILHTCOF-UHFFFAOYSA-N	JUPQMRVILHTCOF	Cc1c(Br)cc(C(=O)O)s1	Cc1c(Br)cc(C(=O)O)s1	4-bromo-5-methylthiophene-2-carboxylic acid	['4-bromo-5-methylthiophene-2-carboxylic acid', '29421-99-6', '2-Thiophenecarboxylic acid, 4-bromo-5-methyl-', 'MFCD01859873', '4-bromo-5-methyl-2-thiophenecarboxylic acid', 'AI-942/25034163', 'SCHEMBL1529532', 'DTXSID70356001', 'JUPQMRVILHTCOF-UHFFFAOYSA-N', 'AKOS000313766', 'DS-6050', 'SY102562', '4-bromo-5-methylthiophene-2-carboxylicacid', 'CS-0054975', '4-Bromo-5-methyl-thiophene-2-carboxylic acid', 'EN300-92772', 'A876468', 'Z1263738666', '4-bromo-5-methylthiophene-2-carboxylic acid', None, None]	219.919363	2.4078	negative	enammol	pluskal_enammol_5004_C5_id
HXNLMJOQNLGIPW-UHFFFAOYSA-N	HXNLMJOQNLGIPW	Cc1c(C)cc(OCc2ccc(C(=O)O)s2)cc1	Cc1c(C)cc(OCc2ccc(C(=O)O)s2)cc1	5-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxylic acid	['5-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxylic acid', '934080-82-7', '5-((3,4-Dimethylphenoxy)methyl)thiophene-2-carboxylic acid', 'CHEMBL3445217', 'MFCD06804701', 'AKOS000309634', 'CS-0281488', 'EN300-92786', '5-((3,4-Dimethylphenoxy)methyl)thiophene-2-carboxylicacid', '5-[(3,4-DIMETHYLPHENOXY)METHYL]-2-THIOPHENECARBOXYLIC ACID', '5-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxylic acid', None, None]	262.066365	2.960890000000001	missing	enammol	pluskal_enammol_5004_C6_id
KMFNEGCKQGCKSB-UHFFFAOYSA-N	KMFNEGCKQGCKSB	O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1	O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1	AKOS026855358	['AKOS026855358', 'AKOS026855358', None, None]	352.055149	1.4138699999999995	both	enammol	pluskal_enammol_5004_C6_id
MTPNYGZXGMOELX-UHFFFAOYSA-N	MTPNYGZXGMOELX	O=C(O)c1ccc(C(F)(F)F)s1	O=C(O)c1ccc(C(F)(F)F)s1	5-(trifluoromethyl)thiophene-2-carboxylic acid	['5-(trifluoromethyl)thiophene-2-carboxylic acid', '128009-32-5', '5-(Trifluoromethyl)-2-thiophenecarboxylic acid', '2-Thiophenecarboxylic acid, 5-(trifluoromethyl)-', 'CHEMBL4287252', 'MFCD04421350', 'IFLab1_004407', 'SCHEMBL7008751', 'DTXSID40365903', 'HMS1424I07', 'BDBM50467719', 'AKOS000266721', 'AB20825', 'FS-2319', 'IDI1_010162', 'SY022834', 'CS-0147658', '5-(trifluoromethyl)thiophene-2-carboxylicacid', 'EN300-54799', 'I10032', 'Thiophene-2-carboxylic acid, 5-trifluoromethyl-', 'A852886', 'Z815704856', '5-(trifluoromethyl)thiophene-2-carboxylic acid', None, None]	195.980585	2.3556800000000004	negative	enammol	pluskal_enammol_5004_C6_id
RZCDKLUMNAKVFB-UHFFFAOYSA-N	RZCDKLUMNAKVFB	Cc1c(C)sc(C(=O)O)c1	Cc1c(C)sc(C(=O)O)c1	4,5-dimethylthiophene-2-carboxylic acid	['4,5-dimethylthiophene-2-carboxylic acid', '40808-24-0', '2,3-Dimethylthiophene-5-carboxylic acid', '4,5-Dimethyl-thiophene-2-carboxylic acid', 'CHEMBL1452423', 'MFCD00512748', 'MLS000095823', '4,5-dimethyl-2-thiophenecarboxylic acid', 'ChemDiv2_002976', 'SCHEMBL835069', 'DTXSID20377807', 'RZCDKLUMNAKVFB-UHFFFAOYSA-N', 'HMS1377H06', 'HMS2451P20', 'BDBM50467715', 'GEO-01229', 'AKOS000122762', 'FS-1781', 'AM803864', 'SMR000031371', 'EN300-11978', 'W10228', 'A825300', 'AI-942/25034428', 'W-200359', 'Z104492212', '4,5-dimethylthiophene-2-carboxylic acid', None, None]	156.0245	1.89901	missing	enammol	pluskal_enammol_5004_C6_id
LJFFFUUZQQTIDT-UHFFFAOYSA-N	LJFFFUUZQQTIDT	O=c1cc(Cl)[nH]n(-c2ccccc2)c1=O	O=c1cc(Cl)[nH]n(-c2ccccc2)c1=O	6-chloro-4-hydroxy-2-phenyl-3(2H)-pyridazinone	['6-chloro-4-hydroxy-2-phenyl-3(2H)-pyridazinone', 'Oprea1_097070', 'MLS001001713', 'CHEMBL1333729', 'HMS2830O22', 'SMR000496217', 'AB00082302-01', 'SR-01000206439', 'SR-01000206439-1', '6-chloro-4-hydroxy-2-phenyl-3(2H)-pyridazinone', None, None]	222.019605	2.788970000000001	negative	enammol	pluskal_enammol_5004_C6_id
VDSYCTWGBTXSEX-UHFFFAOYSA-N	VDSYCTWGBTXSEX	CC(C)(C)C1CCc2c(cc(C(=O)O)s2)C1	CC(C)(C)C1CCc2c(cc(C(=O)O)s2)C1	126231-22-9	['126231-22-9', '5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid', '5-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid', 'MFCD03944846', 'Oprea1_124923', 'DTXSID50396743', 'AKOS000307345', 'Benzo[b]thiophene-2-carboxylic acid, 5-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-', 'SY131791', 'VS-05661', 'CS-0067197', 'EN300-08872', 'D73368', 'SR-01000052925', 'SR-01000052925-1', 'Z55928948', '5-(tert-Butyl)-4,5,6,7-tetrahydrobenzothiophene-2-carboxylic Acid', '126231-22-9', None, None]	238.102751	3.4331700000000014	missing	enammol	pluskal_enammol_5004_C6_id
SHJNJZMFMCCRON-UHFFFAOYSA-N	SHJNJZMFMCCRON	O=C(O)c1ccc(Cn2cccn2)s1	O=C(O)c1ccc(Cn2cccn2)s1	5-(1H-pyrazol-1-ylmethyl)thiophene-2-carboxylic acid	['5-(1H-pyrazol-1-ylmethyl)thiophene-2-carboxylic acid', '1006334-18-4', '5-((1H-Pyrazol-1-yl)methyl)thiophene-2-carboxylic acid', '5-(pyrazol-1-ylmethyl)thiophene-2-carboxylic acid', 'MFCD06803403', '5-(1H-Pyrazol-1-ylmethyl)-2-thiophenecarboxylic acid', '5-[(1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid', 'DTXSID801220920', 'AKOS000309600', 'LS-06472', 'CS-0217917', 'EN300-92859', '5-((1H-Pyrazol-1-yl)methyl)thiophene-2-carboxylicacid', 'Z1134175597', '5-(1H-pyrazol-1-ylmethyl)thiophene-2-carboxylic acid', None, None]	208.030648	1.58168	both	enammol	pluskal_enammol_5004_C6_id
OGMJHSGABXMVIS-UHFFFAOYSA-N	OGMJHSGABXMVIS	O=C(O)c1ccc(CCO)s1	O=C(O)c1ccc(CCO)s1	5-(2-hydroxyethyl)thiophene-2-carboxylic acid	['5-(2-hydroxyethyl)thiophene-2-carboxylic acid', '247128-25-2', '3-Chloroquinolin-2-one', 'HMS1475A06', 'ChemDiv3_000710', '5-(2-Hydroxyethyl)thiophene-2-carboxylicacid', '2-Thiophenecarboxylic acid, 5-(2-hydroxyethyl)-', 'Oprea1_334630', 'Oprea1_819498', 'SCHEMBL6894878', 'DTXSID40354352', 'AKOS000664223', 'IDI1_019676', 'NCGC00328565-01', 'CS-0360554', 'F19738', 'AB01321578-02', 'SR-01000406239', 'J-516120', 'SR-01000406239-1', '5-(2-hydroxyethyl)thiophene-2-carboxylic acid', None, None]	172.019415	0.87168	missing	enammol	pluskal_enammol_5004_C6_id
SUVLCPXHINSIHV-UHFFFAOYSA-N	SUVLCPXHINSIHV	O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1	O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1	Z1067599494	['Z1067599494', 'N-[4-({[1-(4-chlorophenyl)cyclopropyl]methyl}carbamoyl)phenyl]pyridine-4-carboxamide', 'Z1067599494', 'N-[4-({[1-(4-chlorophenyl)cyclopropyl]methyl}carbamoyl)phenyl]pyridine-4-carboxamide', None]	405.124405	3.9041600000000014	both	enammol	pluskal_enammol_5004_C7_id
WKWQQYZEOKAZRA-UHFFFAOYSA-N	WKWQQYZEOKAZRA	CC1CCCN(Cc2ccc(C(=O)O)s2)C1	CC1CCCN(Cc2ccc(C(=O)O)s2)C1	1174887-28-5	['1174887-28-5', '5-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid', '5-((3-Methylpiperidin-1-yl)methyl)thiophene-2-carboxylic acid', 'AKOS005168951', 'EN300-92492', '5-((3-Methylpiperidin-1-yl)methyl)thiophene-2-carboxylicacid', '5-[(3-METHYLPIPERIDINO)METHYL]-2-THIOPHENECARBOXYLIC ACID', '1174887-28-5', None, None]	239.098	2.5687800000000003	positive	enammol	pluskal_enammol_5004_C7_id
JINWNNOCTXFVFR-UHFFFAOYSA-N	JINWNNOCTXFVFR	CCN(CC)S(=O)(=O)c1csc(C(=O)O)c1	CCN(CC)S(=O)(=O)c1csc(C(=O)O)c1	AKOS010305107	['AKOS010305107', '950256-64-1', '4-(N,N-Diethylsulfamoyl)thiophene-2-carboxylic acid', 'AKOS010305107', None, None]	263.0286	1.31408	negative	enammol	pluskal_enammol_5004_C7_id
ZVBNGIDVTPTFCL-UHFFFAOYSA-N	ZVBNGIDVTPTFCL	CCc1ccc(C(=O)O)s1	CCc1ccc(C(=O)O)s1	5-ethylthiophene-2-carboxylic acid	['5-ethylthiophene-2-carboxylic acid', '23229-72-3', '5-Ethyl-thiophene-2-carboxylic acid', '5-Ethyl-2-thiophenecarboxylic acid', '2-Thiophenecarboxylic acid, 5-ethyl-', 'CHEMBL4280745', 'SCHEMBL262044', '5-ethylthiophene-2-carboxylicacid', 'DTXSID40343206', 'BDBM50467714', 'MFCD00130089', '5-Ethyl-2-thiophenecarboxylic acid #', 'AKOS000118349', 'AT16403', 'FS-1379', 'CS-0099725', 'EN300-13778', '5-ethyl-thiophene-2-carboxylic acid, AldrichCPR', 'A816634', 'AI-942/25034437', 'J-517479', '5-ethylthiophene-2-carboxylic acid', None, None]	156.0245	1.89928	missing	enammol	pluskal_enammol_5004_C7_id
PVPVPUGHBYWWMK-UHFFFAOYSA-N	PVPVPUGHBYWWMK	Clc1nnc2OCCOc2c1	Clc1nnc2OCCOc2c1	3-Chloro-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine	['3-Chloro-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine', '943026-40-2', '3-Chloro-6,7-dihydro[1,4]dioxino[2,3-c]pyridazine', 'SCHEMBL634208', 'DTXSID30717194', 'PVPVPUGHBYWWMK-UHFFFAOYSA-N', 'AKOS006313349', 'AS-50122', 'CS-0046209', 'O10985', 'A902922', 'F2147-2971', '3-Chloro-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine', None, None]	172.003955	-0.0236199999999999	positive	enammol	pluskal_enammol_5004_C7_id
BYCMRCNLSHCWIS-UHFFFAOYSA-N	BYCMRCNLSHCWIS	O=C(O)c1cc(Cn2cncn2)cs1	O=C(O)c1cc(Cn2cncn2)cs1	AKOS005639108	['AKOS005639108', 'AKOS005639108', None, None]	209.025897	0.97668	missing	enammol	pluskal_enammol_5004_C7_id
MEDWTNRKBDWLPG-UHFFFAOYSA-N	MEDWTNRKBDWLPG	CCCC1CCc2c(cc(C(=O)O)s2)C1	CCCC1CCc2c(cc(C(=O)O)s2)C1	667436-13-7	['667436-13-7', '5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid', 'AKOS B018459', '5-propyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid', 'DTXSID60407394', 'MFCD03900514', 'AKOS000307344', 'BS-38390', 'CS-0067201', 'D73369', '5-propyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylicacid', '667436-13-7', None, None]	224.087101	3.187170000000001	missing	enammol	pluskal_enammol_5004_C7_id
ZQTJFMHZZAFJPN-UHFFFAOYSA-N	ZQTJFMHZZAFJPN	CC1CCc2c(C1)sc(C(=O)O)c2	CC1CCc2c(C1)sc(C(=O)O)c2	6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid	['6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid', '900137-02-2', '6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid', 'SCHEMBL1397374', 'DTXSID60397640', 'ZQTJFMHZZAFJPN-UHFFFAOYSA-N', '6-Methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylicacid', 'MFCD08166696', 'AKOS000270732', 'AKOS016040106', 'BS-49510', 'E78677', '6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-2-carboxylic acid', '6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid', None, None]	196.055801	2.4069700000000003	missing	enammol	pluskal_enammol_5004_C7_id
GRBGXOOXLQJPER-UHFFFAOYSA-N	GRBGXOOXLQJPER	CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1	CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1	Z1066800598	['Z1066800598', '5-(difluoromethyl)-N-{2-fluoro-5-[2-(2-methylpiperidin-1-yl)acetamido]phenyl}-1-methyl-1H-pyrazole-4-carboxamide', 'Z1066800598', '5-(difluoromethyl)-N-{2-fluoro-5-[2-(2-methylpiperidin-1-yl)acetamido]phenyl}-1-methyl-1H-pyrazole-4-carboxamide', None]	423.18821	2.6913600000000004	both	enammol	pluskal_enammol_5004_C8_id
OGKKTKJMFUTPIA-UHFFFAOYSA-N	OGKKTKJMFUTPIA	O=C(O)c1cc2c(CN(C3CC3)C2)s1	O=C(O)c1cc2c(CN(C3CC3)C2)s1	5-cyclopropyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid	['5-cyclopropyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid', '5-CYCLOPROPYL-4H,5H,6H-THIENO[2,3-C]PYRROLE-2-CARBOXYLIC ACID', 'AKOS021983116', '5-cyclopropyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid', '1400636-55-6', '5-cyclopropyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid', None, None]	209.05105	1.76017	positive	enammol	pluskal_enammol_5004_C8_id
VHWSFLJKPUEMJW-UHFFFAOYSA-N	VHWSFLJKPUEMJW	NCc1ccc(C(=O)O)s1	NCc1ccc(C(=O)O)s1	5-(AMINOMETHYL)THIOPHENE-2-CARBOXYLIC ACID	['5-(AMINOMETHYL)THIOPHENE-2-CARBOXYLIC ACID', '120889-75-0', 'CHEMBL2147348', '5-(Aminomethyl)-2-thiophenecarboxylic acid', 'SCHEMBL7419192', 'CHEMBL2220118', 'DTXSID30586201', 'BDBM50391515', 'MFCD06803416', 'AKOS000321030', 'BS-36853', 'CS-0268563', 'EN300-78301', '5-(AMINOMETHYL)THIOPHENE-2-CARBOXYLICACID', '5-(AMINOMETHYL)THIOPHENE-2-CARBOXYLIC ACID', None, None]	157.019749	0.79558	missing	enammol	pluskal_enammol_5004_C8_id
OYSQLONLVJUCKH-UHFFFAOYSA-N	OYSQLONLVJUCKH	CC(C)(C)OC(=O)N1CCc2c1cc(C(=O)O)s2	CC(C)(C)OC(=O)N1CCc2c1cc(C(=O)O)s2	1250999-99-5	['1250999-99-5', '4-(tert-Butoxycarbonyl)-5,6-dihydro-4H-thieno[3,2-b]pyrrole-2-carboxylic acid', '4-[(2-Methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid', '4-[(tert-butoxy)carbonyl]-4H,5H,6H-thieno[3,2-b]pyrrole-2-carboxylic acid', 'MFCD14581111', 'AKOS022674867', 'AS-73474', 'CS-0038924', 'W14791', '4-(t-Butoxycarbonyl)-5,6-dihydro-4H-thieno[3,2-b]pyrrole-2-carboxylic acid', '4-(tert-Butoxycarbonyl)-5,6-dihydro-4H-thieno[3,2-b]pyrrole-2-carboxylicacid', '1250999-99-5', None, None]	269.072179	2.25387	negative	enammol	pluskal_enammol_5004_C8_id
AKQCTDMGIZKFRX-UHFFFAOYSA-N	AKQCTDMGIZKFRX	CC1CCc2c(cc(C(=O)O)s2)C1	CC1CCc2c(cc(C(=O)O)s2)C1	588698-05-9	['588698-05-9', '5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid', '5-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid', 'Oprea1_325281', 'SCHEMBL3348661', 'DTXSID00407393', 'HMS1700P18', 'MFCD03944879', 'AKOS000307337', 'BS-38203', 'CS-0067192', 'EN300-11919', 'D73365', 'Z90122014', '5-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylicacid', '5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid, AldrichCPR', '588698-05-9', None, None]	196.055801	2.4069700000000003	missing	enammol	pluskal_enammol_5004_C8_id
QIRHWXQAUDKNDV-UHFFFAOYSA-N	QIRHWXQAUDKNDV	O=C(O)c1cc(CCl)c(CCl)s1	O=C(O)c1cc(CCl)c(CCl)s1	4,5-bis(chloromethyl)thiophene-2-carboxylic acid	['4,5-bis(chloromethyl)thiophene-2-carboxylic acid', '864174-03-8', 'EN300-216578', '4,5-bis(chloromethyl)thiophene-2-carboxylicacid', '4,5-bis(chloromethyl)thiophene-2-carboxylic acid', None, None]	223.946556	2.7597700000000005	missing	enammol	pluskal_enammol_5004_C8_id
HOPDZUOXNPWGEI-UHFFFAOYSA-N	HOPDZUOXNPWGEI	CC1CCCCN1Cc1ccc(C(=O)O)s1	CC1CCCCN1Cc1ccc(C(=O)O)s1	5-[(2-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid	['5-[(2-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid', '1245806-71-6', '5-((2-Methylpiperidin-1-yl)methyl)thiophene-2-carboxylic acid', 'DTXSID901181573', 'AKOS005169364', 'CS-0283289', 'EN300-92471', '5-((2-Methylpiperidin-1-yl)methyl)thiophene-2-carboxylicacid', '5-[(2-Methyl-1-piperidinyl)methyl]-2-thiophenecarboxylic acid', '5-[(2-METHYLPIPERIDINO)METHYL]-2-THIOPHENECARBOXYLIC ACID', '5-[(2-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid', None, None]	239.098	2.7112800000000004	positive	enammol	pluskal_enammol_5004_C8_id
VJOQNYZNXHLAPW-UHFFFAOYSA-N	VJOQNYZNXHLAPW	COc1cc(Cl)nnc1OC	COc1cc(Cl)nnc1OC	6-CHLORO-3,4-DIMETHOXYPYRIDAZINE	['6-CHLORO-3,4-DIMETHOXYPYRIDAZINE', '2096-21-1', 'Pyridazine, 6-chloro-3,4-dimethoxy-', 'SCHEMBL15577470', 'VJOQNYZNXHLAPW-UHFFFAOYSA-N', 'CAA09621', 'MFCD09907997', 'AKOS006314889', 'SY308668', 'CS-0101942', 'D76254', 'EN300-209403', '6-CHLORO-3,4-DIMETHOXYPYRIDAZINE', None, None]	174.019605	0.2223799999999999	positive	enammol	pluskal_enammol_5004_C8_id
ILLPXKQRQUSURG-UHFFFAOYSA-N	ILLPXKQRQUSURG	COc1ccc(C(=O)O)s1	COc1ccc(C(=O)O)s1	5-methoxythiophene-2-carboxylic acid	['5-methoxythiophene-2-carboxylic acid', '29212-22-4', '5-methoxy-2-Thiophenecarboxylic acid', '2-Thiophenecarboxylic acid, 5-methoxy-', 'MFCD02317367', '5-Methoxy-2-thiophenecarboxylicAcid', 'SCHEMBL1529979', 'ILLPXKQRQUSURG-UHFFFAOYSA-N', 'HMS1700N18', 'AKOS000313647', '5-(methyloxy)-2-thiophenecarboxylic Acid', 'AS-31872', 'SY022425', 'CS-0113050', 'EN300-155667', 'A876511', 'AI-942/25121080', 'Z1198160366', '5-methoxythiophene-2-carboxylic acid', None, None]	158.003765	0.93778	positive	enammol	pluskal_enammol_5004_C9_id
HOIPFGFVVVGLQS-UHFFFAOYSA-N	HOIPFGFVVVGLQS	FCCOc1cc(Cl)nnc1	FCCOc1cc(Cl)nnc1	3-Chloro-5-(2-fluoroethoxy)pyridazine	['3-Chloro-5-(2-fluoroethoxy)pyridazine', '1346691-39-1', 'DTXSID30744945', 'WDC69139', 'AKOS016844393', 'AS-63133', 'CS-0186804', 'C72380', 'A910371', '3-Chloro-5-(2-fluoroethoxy)pyridazine', None, None]	176.015269	1.0158900000000002	positive	enammol	pluskal_enammol_5004_C9_id
VKBWICAAHPQULB-UHFFFAOYSA-N	VKBWICAAHPQULB	O=C(O)c1cc(S(=O)(=O)F)cs1	O=C(O)c1cc(S(=O)(=O)F)cs1	4-(fluorosulfonyl)thiophene-2-carboxylic acid	['4-(fluorosulfonyl)thiophene-2-carboxylic acid', '1384428-37-8', '4-fluorosulfonylthiophene-2-carboxylic acid', 'C5H3FO4S2', 'AKOS026728026', 'ES-2143', '4-(fluorosulfonyl)thiophene-2-carboxylicacid', 'CS-0230002', 'EN300-101868', 'F77108', 'Z1347692231', '4-(fluorosulfonyl)thiophene-2-carboxylic acid', None, None]	209.945679	0.94178	negative	enammol	pluskal_enammol_5004_C9_id
UCPHKICHEXJNKW-UHFFFAOYSA-N	UCPHKICHEXJNKW	O=C(O)c1ccc(CN2CCCCC2)s1	O=C(O)c1ccc(CN2CCCCC2)s1	5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid	['5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid', '893741-64-5', '5-[(piperidin-1-yl)methyl]thiophene-2-carboxylic acid', 'AKOS003657335', 'EN300-92422', 'G58763', '5-(piperidin-1-ylmethyl)thiophene-2-carboxylicacid', '5-(PIPERIDINOMETHYL)-2-THIOPHENECARBOXYLIC ACID', 'Z1134175906', '5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid', None, None]	225.08235	2.3227800000000007	positive	enammol	pluskal_enammol_5004_C9_id
DACKXUFQJWUSHS-UHFFFAOYSA-N	DACKXUFQJWUSHS	O=C(O)c1ccc(COCC(F)(F)F)s1	O=C(O)c1ccc(COCC(F)(F)F)s1	5-[(2,2,2-trifluoroethoxy)methyl]thiophene-2-carboxylic acid	['5-[(2,2,2-trifluoroethoxy)methyl]thiophene-2-carboxylic acid', '1174851-74-1', '5-(2,2,2-trifluoroethoxymethyl)thiophene-2-carboxylic acid', '5-((2,2,2-Trifluoroethoxy)methyl)thiophene-2-carboxylic acid', 'AKOS005169018', 'CS-0264235', 'EN300-92419', '5-((2,2,2-Trifluoroethoxy)methyl)thiophene-2-carboxylicacid', '5-[(2,2,2-TRIFLUOROETHOXY)METHYL]-2-THIOPHENECARBOXYLIC ACID', '5-[(2,2,2-trifluoroethoxy)methyl]thiophene-2-carboxylic acid', None, None]	240.0068	2.4157800000000007	negative	enammol	pluskal_enammol_5004_C9_id
FUUKNDGHOIUHLN-UHFFFAOYSA-N	FUUKNDGHOIUHLN	O=C(O)c1cc2c(CCCCC2)s1	O=C(O)c1cc2c(CCCCC2)s1	5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylic acid	['5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylic acid', '40133-08-2', 'Oprea1_438302', 'Oprea1_767600', 'SCHEMBL3743711', '4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxylic acid', 'DTXSID80390294', 'HMS1697E21', 'MFCD01927322', 'AKOS000121707', 'SB66926', 'AS-48177', 'CS-0116992', 'EN300-00826', 'L-ALPHAHYDROXYISOVALERICACIDT-BUTYLESTER', 'F19643', 'AI-942/13331382', 'Z56852645', '4H-Cyclohepta[b]thiophene-2-carboxylicacid,5,6,7,8-tetrahydro-', '5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylic acid, AldrichCPR', '5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylic acid', None, None]	196.055801	2.551070000000001	missing	enammol	pluskal_enammol_5004_C9_id
PDVCIGMMJKNORA-UHFFFAOYSA-N	PDVCIGMMJKNORA	O=C(O)c1cc(S(=O)(=O)N2CCCCC2)cs1	O=C(O)c1cc(S(=O)(=O)N2CCCCC2)cs1	4-(piperidine-1-sulfonyl)thiophene-2-carboxylic acid	[None, None, None]	275.0286	1.4581800000000005	negative	enammol	pluskal_enammol_5004_C9_id
JDBAYLWBVQVMTD-UHFFFAOYSA-N	JDBAYLWBVQVMTD	O=C(O)c1cc(Cl)c(Cl)s1	O=C(O)c1cc(Cl)c(Cl)s1	4,5-dichlorothiophene-2-carboxylic acid	['4,5-dichlorothiophene-2-carboxylic acid', '31166-29-7', 'CHEMBL4285389', '4,5-DICHLOROTHIOPHENE-2-CARBOXYLICACID', 'MFCD07366674', '4,5-dichloro-2-thiophenecarboxylic acid', '2-Thiophenecarboxylic acid, 4,5-dichloro-', 'NSC202727', 'SCHEMBL788050', 'LUT5N3337G', 'DTXSID50308220', 'JDBAYLWBVQVMTD-UHFFFAOYSA-N', 'BCP06761', 'BDBM50467732', 'AKOS000278207', 'CS-W005123', 'NSC 202727', 'NSC-202727', '2,3-dichlorothiophen-5-carboxylic acid', '2,3-Dichloro-5-thiophenecarboxylic acid', '4,5-dichloro-thiophene-2-carboxylic acid', 'DS-16916', 'SY067270', 'EN300-139090', '4 pound not5-Dichlorothiophene-2-carboxylic acid', 'A851048', 'Z1198171936', '4,5-dichlorothiophene-2-carboxylic acid', None, None]	195.915256	2.69839	negative	enammol	pluskal_enammol_5004_C10_id
NBTMCDUVHSBKQZ-UHFFFAOYSA-N	NBTMCDUVHSBKQZ	CCC1CCc2c(cc(C(=O)O)s2)C1	CCC1CCc2c(cc(C(=O)O)s2)C1	5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid	['5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid', '590355-40-1', '5-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid', 'MLS000056526', 'SCHEMBL3347584', 'CHEMBL1345773', 'DTXSID60388194', 'HMS1754M05', 'HMS2301E14', 'MFCD03945870', 'AKOS000307338', 'SMR000066994', 'VS-05810', 'CS-0067194', 'EN300-09156', 'D73366', 'Z55993039', '5-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylicacid', '5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid', None, None]	210.071451	2.7970700000000006	missing	enammol	pluskal_enammol_5004_C10_id
DFFITKIQYSTVPF-UHFFFAOYSA-N	DFFITKIQYSTVPF	Cc1c(Cl)sc(C(=O)O)c1	Cc1c(Cl)sc(C(=O)O)c1	74598-03-1	['74598-03-1', '5-chloro-4-methylthiophene-2-carboxylic acid', '5-CHLORO-4-METHYLTHIOPHENE CARBOXYLIC ACID', 'CHEMBL4292441', '5-Chloro-4-methylthiophenecarboxylicacid', 'SCHEMBL1529585', 'DFFITKIQYSTVPF-UHFFFAOYSA-N', 'BDBM50467731', 'AKOS006279336', 'BS-48847', 'CS-0179653', '5-chloro-4-methyl-2-thiophenecarboxylic acid', '5-Chloro-4-methyl-thiophene-2-carboxylic acid', 'E75085', 'EN300-245984', 'Z1198158702', '74598-03-1', None, None]	175.969878	2.2987	missing	enammol	pluskal_enammol_5004_C10_id
TTXFQTISGJIJPQ-UHFFFAOYSA-N	TTXFQTISGJIJPQ	O=C(O)c1cc(CO)cs1	O=C(O)c1cc(CO)cs1	4-(Hydroxymethyl)thiophene-2-carboxylic acid	['4-(Hydroxymethyl)thiophene-2-carboxylic acid', '14282-65-6', 'MFCD20638974', 'SCHEMBL1401507', 'DTXSID70591399', 'AS-77566', 'SY346163', '4-(Hydroxymethyl)thiophene-2-carboxylicacid', 'CS-0188137', 'D82538', 'A885095', '4-(Hydroxymethyl)thiophene-2-carboxylic acid', None, None]	158.003765	0.82918	missing	enammol	pluskal_enammol_5004_C10_id
PTENZEKJDNIZMA-UHFFFAOYSA-N	PTENZEKJDNIZMA	O=C(O)c1cc(S(=O)(=O)N2CCOCC2)cs1	O=C(O)c1cc(S(=O)(=O)N2CCOCC2)cs1	AKOS005605660	['AKOS005605660', '4-(MORPHOLINE-4-SULFONYL)THIOPHENE-2-CARBOXYLIC ACID', 'AKOS005605660', None, None]	277.007864	0.3044800000000003	negative	enammol	pluskal_enammol_5004_C10_id
YESZFUIPTKBKKQ-UHFFFAOYSA-N	YESZFUIPTKBKKQ	O=C(O)c1ccc(CN2CCNCC2)s1	O=C(O)c1ccc(CN2CCNCC2)s1	5-(piperazin-1-ylmethyl)thiophene-2-carboxylic acid	['5-(piperazin-1-ylmethyl)thiophene-2-carboxylic acid', '1174868-30-4', 'SCHEMBL16761205', 'AKOS005168944', 'CS-0441551', 'EN300-92416', '5-(piperazin-1-ylmethyl)thiophene-2-carboxylicacid', '5-(PIPERAZINOMETHYL)-2-THIOPHENECARBOXYLIC ACID', '5-[(piperazin-1-yl)methyl]thiophene-2-carboxylic acid', '5-(piperazin-1-ylmethyl)thiophene-2-carboxylic acid', None, None]	226.077599	0.7420800000000001	positive	enammol	pluskal_enammol_5004_C10_id
FLDDPEPSDZDQAI-UHFFFAOYSA-N	FLDDPEPSDZDQAI	Cc1c(CN2CCNCC2)sc(C(=O)O)c1	Cc1c(CN2CCNCC2)sc(C(=O)O)c1	SCHEMBL16761402	['SCHEMBL16761402', 'AKOS000264749', '4-METHYL-5-[(PIPERAZIN-1-YL)METHYL]THIOPHENE-2-CARBOXYLIC ACID', 'SCHEMBL16761402', None, None]	240.093249	0.9957899999999996	positive	enammol	pluskal_enammol_5004_C10_id
OZUYYOBCPAKCKI-UHFFFAOYSA-N	OZUYYOBCPAKCKI	CN1CCN(Cc2nc(C(=O)O)cs2)CC1	CN1CCN(Cc2nc(C(=O)O)cs2)CC1	933748-48-2	['933748-48-2', '2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid', 'EN300-712140', '2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylicacid', '2402831-17-6', '2-[(4-Methylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid;dihydrochloride', 'EN300-7465324', 'Z4074632077', '2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid dihydrochloride', '933748-48-2', '2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid dihydrochloride', None]	241.088498	0.4792800000000001	positive	enammol	pluskal_enammol_5004_C11_id
DYSJMQABFPKAQM-UHFFFAOYSA-N	DYSJMQABFPKAQM	O=C(O)c1cc2ccccc2s1	O=C(O)c1cc2ccccc2s1	Benzo[b]thiophene-2-carboxylic acid	['Benzo[b]thiophene-2-carboxylic acid', '6314-28-9', 'Thianaphthene-2-carboxylic acid', 'Benzo(b)thiophene-2-carboxylic acid', '1-Benzothiophene-2-carboxylic acid', 'tnca', 'Thionaphthene-2-carboxylic acid', 'Benzothiophene-2-carboxylic acid', 'BL-5583', '2-benzo[b]thiophenecarboxylic acid', 'MFCD00051636', 'CHEMBL312607', 'HLR49221FQ', 'benzothiophene 2 carboxylic acid', 'Benzo[b]thiophene-2-carboxylicacid', 'NSC-40258', 'NSC-112990', 'Thionapthene-2-carboxylic acid', 'UNII-HLR49221FQ', '2-Benzothiophenecarboxylic acid', 'ND8', 'NSC 40258', 'NSC 112990', '2-Carboxybenzothiophene', 'Maybridge1_002631', 'SCHEMBL93858', 'benzothiophene carboxylic acid', 'DivK1c_001383', 'benzothiophen-2-carboxylic acid', 'benzothiophene 2-carboxylic acid', 'HMS548P13', 'DTXSID60212485', 'AMY11099', 'NSC40258', 'BDBM50149218', 'GEO-02293', 'NSC112990', '1-Benzothiophene-2-carboxylic acid #', 'AKOS000266073', 'Thianaphthene-2-carboxylic acid, 98%', 'CS-W004876', 'FS-1519', 'SDCCGMLS-0065962.P001', 'BENZOTHIOFURAN-2-CARBOXYLIC ACID', 'CDS1_000343', 'NCGC00339347-01', 'AC-22600', 'SY003106', 'B2033', 'NS00035329', 'THIONAPHTHENE-2-CARBOXYLIC ACID [MI]', 'BENZO-(B)-THIOPHENE-2-CARBOXYLIC ACID', 'EN300-13076', 'AB01332017-02', 'J-640122', 'J-800126', 'W-200470', 'W-204306', 'Q27279999', 'Z89265777', 'F2191-0022', 'Benzo[b]thiophene-2-carboxylic acid', None, None]	178.00885	2.11637	negative	enammol	pluskal_enammol_5004_C11_id
QMVJQDGBMAWREF-UHFFFAOYSA-N	QMVJQDGBMAWREF	CN1CCN(Cc2ccc(C(=O)O)s2)CC1	CN1CCN(Cc2ccc(C(=O)O)s2)CC1	5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid	['5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid', '1245806-60-3', '5-((4-Methylpiperazin-1-yl)methyl)thiophene-2-carboxylic acid', '1431965-31-9', 'AKOS005168964', 'CS-0301028', 'EN300-92379', 'Z1134175898', '5-((4-Methylpiperazin-1-yl)methyl)thiophene-2-carboxylicacid', '5-[(4-METHYLPIPERAZINO)METHYL]-2-THIOPHENECARBOXYLIC ACID', '5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid', None, None]	240.093249	1.08428	missing	enammol	pluskal_enammol_5004_C11_id
XKWUEZYMRWQSOI-UHFFFAOYSA-N	XKWUEZYMRWQSOI	O=C(O)c1cc2c(CCCCCC2)s1	O=C(O)c1cc2c(CCCCCC2)s1	4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylic acid	['4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylic acid', '40133-09-3', '4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carboxylic acid', 'MFCD04054989', 'AKOS000313745', 'VS-06069', 'CS-0307849', 'EN300-08843', 'G41199', 'Z55928912', '4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylic acid', None, None]	210.071451	2.9411700000000014	missing	enammol	pluskal_enammol_5004_C11_id
DSRVTNAXULZVAY-UHFFFAOYSA-N	DSRVTNAXULZVAY	O=C(O)c1ccc(CN2CCOCC2)s1	O=C(O)c1ccc(CN2CCOCC2)s1	5-(morpholin-4-ylmethyl)thiophene-2-carboxylic acid	['5-(morpholin-4-ylmethyl)thiophene-2-carboxylic acid', '865471-58-5', '5-(Morpholinomethyl)thiophene-2-carboxylic acid', 'SCHEMBL3825358', 'AKOS003657401', 'CS-0456648', 'EN300-92494', '5-(Morpholinomethyl)thiophene-2-carboxylicacid', '5-(MORPHOLINOMETHYL)-2-THIOPHENECARBOXYLIC ACID', '5-[(morpholin-4-yl)methyl]thiophene-2-carboxylic acid', 'Z1134175895', '5-(morpholin-4-ylmethyl)thiophene-2-carboxylic acid', None, None]	227.061614	1.16908	positive	enammol	pluskal_enammol_5004_C11_id
KCKFEBMJVVTSKC-UHFFFAOYSA-N	KCKFEBMJVVTSKC	COc1cc(Cl)nnc1N	COc1cc(Cl)nnc1N	6-Chloro-4-methoxypyridazin-3-amine	['6-Chloro-4-methoxypyridazin-3-amine', '808770-39-0', '6-chloro-4-methoxy-3-pyridazinamine', 'MFCD20702054', '3-amino-6-chloro-4-methoxypyridazine', '3-Pyridazinamine, 6-chloro-4-methoxy-', 'SCHEMBL3036524', 'DTXSID10729710', 'KCKFEBMJVVTSKC-UHFFFAOYSA-N', 'AKOS022172474', 'BS-29535', 'SY141998', 'CS-0150446', 'EN300-107819', '6-Chloro-4-methoxypyridazin-3-amine', None, None]	159.019939	-0.1222199999999998	positive	enammol	pluskal_enammol_5004_C11_id
MTRSGCTYMNSNSD-UHFFFAOYSA-N	MTRSGCTYMNSNSD	O=C(O)c1ccc(C2CCCO2)s1	O=C(O)c1ccc(C2CCCO2)s1	959237-71-9	['959237-71-9', '5-(TETRAHYDROFURAN-2-YL)THIOPHENE-2-CARBOXYLIC ACID', '5-(Oxolan-2-yl)thiophene-2-carboxylic acid', 'DTXSID60672409', 'MFCD09864320', 'AKOS006283253', 'BS-39406', 'CS-0330002', '5-(Tetrahydro-2-furanyl)-2-thiophenecarboxylic acid', '5-(Tetrahydrofuran-2-yl)thiophene-2-carboxylicacid', '959237-71-9', None, None]	198.035065	2.1883800000000004	missing	enammol	pluskal_enammol_5004_C11_id
QZLSBOVWPHXCLT-UHFFFAOYSA-N	QZLSBOVWPHXCLT	O=C(O)c1ccc(Cl)s1	O=C(O)c1ccc(Cl)s1	5-Chlorothiophene-2-carboxylic acid	['5-Chlorothiophene-2-carboxylic acid', '24065-33-6', '5-Chloro-2-thiophenecarboxylic acid', '2-Thiophenecarboxylic acid, 5-chloro-', 'MFCD00041426', 'XV5SRC3PJ3', '5-Chloro thiophene-2-carboxylic acid', 'CHEMBL4280438', 'NSC-14776', 'NSC 14776', 'BRN 0118361', 'AI3-61740', '5-chloro-2-thiophenecarboxylicacid', '5-Chlorothiophene-2-carboxylicacid', 'NSC14776', '5-CHLOROTHIOPHENE-2-CARBOXYLIC', 'Maybridge3_003717', 'UNII-XV5SRC3PJ3', 'Rivaroxaban metabolite M13', 'SCHEMBL77196', '5-18-06-00177 (Beilstein Handbook Reference)', '5-chlorothiophenecarboxylic acid', 'RIVAROXABAN CTCA IMPURITY', '2-Chlorothiophene-5-Formic Acid', 'DTXSID10178800', 'HMS1441I21', '5-chloro-2-thiophencarboxylic acid', '5-chlorthiophene-2-carboxylic acid', '2-chloro-5-thiophenecarboxylic acid', 'BCP05839', 'CS-M1254', 'STR03101', '5-chloro thiophen-2-carboxylic acid', '5-chloro-thiophen-2-carboxylic acid', 'BDBM50467736', 'GEO-00807', '5-chloro-2-thiophene carboxylic acid', '5-chloro-2-thiophene-carboxylic acid', '5-chloranylthiophene-2-carboxylic acid', 'AKOS000278212', 'FS-1378', 'PB12047', 'IDI1_015104', 'AC-25302', 'HY-76835', 'SY001039', '5-CHLOROTHIOPHEN-2-CARBOXYLIC ACID', '5-Chlorothiophene-2-carboxylic acid, 97%', 'A4985', 'AM20090264', 'C1230', 'NS00027550', 'RIVAROXABAN IMPURITY F [EP IMPURITY]', 'EN300-00711', 'W-200249', 'Z56346822', 'F2182-0126', '9E9', '5-Chlorothiophene-2-carboxylic acid', None, None]	161.954228	2.04499	negative	enammol	pluskal_enammol_5004_C12_id
UZSNZVJRGQDIDC-UHFFFAOYSA-N	UZSNZVJRGQDIDC	O=C1COc2c(cc(C(=O)O)s2)N1	O=C1COc2c(cc(C(=O)O)s2)N1	AKOS000279093	['AKOS000279093', 'AU-059/43521607', '2-oxo-2,3-dihydro-1H-thieno[2,3-b][1,4]oxazine-6-carboxylic acid', 'AKOS000279093', None, None]	198.993929	-0.12053	negative	enammol	pluskal_enammol_5004_C12_id
BEGYOGVGUZNINM-UHFFFAOYSA-N	BEGYOGVGUZNINM	CC(C)N1Cc2c(C1)sc(C(=O)O)c2	CC(C)N1Cc2c(C1)sc(C(=O)O)c2	5-Isopropyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid	['5-Isopropyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid', '1400635-79-1', '5-(propan-2-yl)-4H,5H,6H-thieno[2,3-c]pyrrole-2-carboxylic acid', 'AKOS021982246', 'NCGC00432841-01', '5-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid', '5-Isopropyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid', None, None]	211.0667	2.00617	positive	enammol	pluskal_enammol_5004_C12_id
YHDXLCCQMXTNLQ-UHFFFAOYSA-N	YHDXLCCQMXTNLQ	O=C(O)c1cc(S(=O)(=O)Nc2ccccc2)cs1	O=C(O)c1cc(S(=O)(=O)Nc2ccccc2)cs1	4-(anilinosulfonyl)-2-thiophenecarboxylic acid	['4-(anilinosulfonyl)-2-thiophenecarboxylic acid', '4-(anilinosulfonyl)-2-thiophenecarboxylic acid', None, None]	282.9973	1.70377	negative	enammol	pluskal_enammol_5004_C12_id
ODKKBTJZLBPUGU-UHFFFAOYSA-N	ODKKBTJZLBPUGU	COc1cc(Cl)nnc1Cl	COc1cc(Cl)nnc1Cl	3,6-dichloro-4-methoxypyridazine	['3,6-dichloro-4-methoxypyridazine', '70952-62-4', 'MFCD00477252', 'PYRIDAZINE, 3,6-DICHLORO-4-METHOXY-', '3,6-dichloro-4-methoxy-pyridazine', 'SCHEMBL2047755', 'DTXSID90423300', 'ODKKBTJZLBPUGU-UHFFFAOYSA-N', 'AKOS006273400', 'AB06292', 'CS-W018958', 'GS-3994', 'SY102339', '3 pound not6-Dichloro-4-methoxypyridazine', 'EN300-209402', 'A850776', '3,6-dichloro-4-methoxypyridazine', None, None]	177.970068	1.32959	positive	enammol	pluskal_enammol_5004_C12_id
CABGQNXZLKJXNH-UHFFFAOYSA-N	CABGQNXZLKJXNH	Cc1ccc(OCc2ccc(C(=O)O)s2)cc1	Cc1ccc(OCc2ccc(C(=O)O)s2)cc1	5-[(4-methylphenoxy)methyl]thiophene-2-carboxylic acid	['5-[(4-methylphenoxy)methyl]thiophene-2-carboxylic acid', '934155-67-6', '5-((p-Tolyloxy)methyl)thiophene-2-carboxylic acid', 'MFCD06804715', 'AKOS000309507', 'CS-0281396', 'EN300-92595', '5-((p-Tolyloxy)methyl)thiophene-2-carboxylicacid', '5-[(4-METHYLPHENOXY)METHYL]-2-THIOPHENECARBOXYLIC ACID', '5-[(4-methylphenoxy)methyl]thiophene-2-carboxylic acid', None, None]	248.050715	2.707180000000001	missing	enammol	pluskal_enammol_5004_C12_id
FSEPCRFINOFJMC-UHFFFAOYSA-N	FSEPCRFINOFJMC	O=C(O)c1cc2cc3ccccc3nc2s1	O=C(O)c1cc2cc3ccccc3nc2s1	Thieno[2,3-b]quinoline-2-carboxylic acid	['Thieno[2,3-b]quinoline-2-carboxylic acid', '52026-70-7', 'HMS1686K02', 'Thieno[2,3- b ]quinoline-2-carboxylic acid', 'SCHEMBL2895870', 'DTXSID20359608', 'CCA02670', 'MFCD03012470', 'thieno[2,3-b]quinoline-2-carboxylic', 'AKOS000111403', 'CS-0314006', '7R-1131', 'A935250', 'Thieno[2,3-b]quinoline-2-carboxylic acid', None, None]	229.019749	2.2361500000000003	both	enammol	pluskal_enammol_5004_C12_id
GWLARROBIQOIMF-CJNGLKHVSA-N	GWLARROBIQOIMF	COc1ccc(C2(C(=O)N3CC4CCS(=O)(=O)C4C3)CCC2)cc1	COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1	rac-(3aR,6aR)-5-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-hexahydro-2H-1lambda6-thieno[2,3-c]pyrrole-1,1-dione	['rac-(3aR,6aR)-5-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-hexahydro-2H-1lambda6-thieno[2,3-c]pyrrole-1,1-dione']	349.134779	1.2452799999999995	positive	enamdisc	pluskal_enamine_5007_A3_id
OLQULKDDXUMUGL-UHFFFAOYSA-N	OLQULKDDXUMUGL	N#Cc1cc(C(=O)Nc2cn(-c3ncccn3)nc2)c(Cl)cc1	N#Cc1cc(C(=O)Nc2cn(-c3ncccn3)nc2)c(Cl)cc1	2-chloro-5-cyano-N-[1-(pyrimidin-2-yl)-1H-pyrazol-4-yl]benzamide	['2-chloro-5-cyano-N-[1-(pyrimidin-2-yl)-1H-pyrazol-4-yl]benzamide']	324.052637	1.75964	both	enamdisc	pluskal_enamine_5007_A3_id
XYFNFUYABXZNKX-UHFFFAOYSA-N	XYFNFUYABXZNKX	Cc1cncn1C1CCN(C(=O)c2cn(CCCC#N)c3ccccc23)CC1	Cc1cncn1C1CCN(C(=O)c2cn(CCCC#N)c3ccccc23)CC1	Z1952895648	['Z1952895648', '4-{3-[4-(5-methyl-1H-imidazol-1-yl)piperidine-1-carbonyl]-1H-indol-1-yl}butanenitrile', 'Z1952895648', '4-{3-[4-(5-methyl-1H-imidazol-1-yl)piperidine-1-carbonyl]-1H-indol-1-yl}butanenitrile', None]	375.20591	3.3894600000000024	both	enamdisc	pluskal_enamine_5007_A3_id
YOJLMXSXDFOSLI-UHFFFAOYSA-N	YOJLMXSXDFOSLI	CCn1nc(C(=O)NC(C)c2ccco2)c2ccccc2c1=O	CCn1nc(C(=O)NC(C)c2ccco2)c2ccccc2c1=O	Z89607194	['Z89607194', '3-ethyl-N-[1-(furan-2-yl)ethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide', 'Z89607194', '3-ethyl-N-[1-(furan-2-yl)ethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide', None]	311.126991	2.8624500000000017	positive	enamdisc	pluskal_enamine_5007_A3_id
DJPUZFZJFKCELR-UHFFFAOYSA-N	DJPUZFZJFKCELR	Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1	Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1	Z2869655963	['Z2869655963', '1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(3-methyl-1,2-oxazol-4-yl)urea', 'Z2869655963', '1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(3-methyl-1,2-oxazol-4-yl)urea', None]	293.11757	1.6612900000000002	both	enamdisc	pluskal_enamine_5007_A3_id
OSEJZFWBMNTTGL-UHFFFAOYSA-N	OSEJZFWBMNTTGL	CC(O)CNCc1c2ncccc2c(Cl)cc1	CC(O)CNCc1c2ncccc2c(Cl)cc1	1-{[(5-chloroquinolin-8-yl)methyl]amino}propan-2-ol	['1-{[(5-chloroquinolin-8-yl)methyl]amino}propan-2-ol']	250.087291	1.87547	positive	enamdisc	pluskal_enamine_5007_A3_id
FAKGSIQEDMFSEI-UHFFFAOYSA-N	FAKGSIQEDMFSEI	CCNC(=O)c1ccc(NC(=O)C2(C)CCNC2)cc1	CCNC(=O)c1ccc(NC(=O)C2(C)CCNC2)cc1	AKOS012441308	['AKOS012441308', 'N-[4-(ethylcarbamoyl)phenyl]-3-methylpyrrolidine-3-carboxamide', 'AKOS012441308', 'N-[4-(ethylcarbamoyl)phenyl]-3-methylpyrrolidine-3-carboxamide', None]	275.163377	0.9390799999999996	positive	enamdisc	pluskal_enamine_5007_A3_id
XNQWXPZFLXSTGB-UHFFFAOYSA-N	XNQWXPZFLXSTGB	Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1	Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1	Z1023591040	['Z1023591040', '1-methyl-N-{2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide', 'Z1023591040', '1-methyl-N-{2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide', None]	337.142641	2.676960000000001	both	enamdisc	pluskal_enamine_5007_A3_id
NHCTVQJSTWXMPT-UHFFFAOYSA-N	NHCTVQJSTWXMPT	Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1	Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1	Z1640926047	['Z1640926047', '2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine', 'Z1640926047', '2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine', None]	311.13578	2.36618	both	enamdisc	pluskal_enamine_5007_A4_id
RZFHJRBPPOTBTR-UHFFFAOYSA-N	RZFHJRBPPOTBTR	CCn1cc(-c2nc(-c3c(F)cc(F)cc3)no2)cn1	CCn1cc(-c2nc(-c3c(F)cc(F)cc3)no2)cn1	Z2222203216	['Z2222203216', '3-(2,4-difluorophenyl)-5-(1-ethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole', 'Z2222203216', '3-(2,4-difluorophenyl)-5-(1-ethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole', None]	276.082267	2.13816	missing	enamdisc	pluskal_enamine_5007_A4_id
WSZNMVQDFFEQCM-UHFFFAOYSA-N	WSZNMVQDFFEQCM	O=C(O)CN(C(=O)C1CCCC(C(F)(F)F)C1)C1CC1	O=C(O)CN(C(=O)C1CCCC(C(F)(F)F)C1)C1CC1	AKOS017455871	['AKOS017455871', '2-{N-cyclopropyl-1-[3-(trifluoromethyl)cyclohexyl]formamido}acetic acid', 'AKOS017455871', '2-{N-cyclopropyl-1-[3-(trifluoromethyl)cyclohexyl]formamido}acetic acid', None]	293.123878	2.4307000000000007	both	enamdisc	pluskal_enamine_5007_A4_id
ATNYVJAGNFGBOU-UHFFFAOYSA-N	ATNYVJAGNFGBOU	NC(=O)c1cc(C(=O)NCCCC(=O)O)ccc1	NC(=O)c1cc(C(=O)NCCCC(=O)O)ccc1	AKOS005920107	['AKOS005920107', 'Z594770986', '4-[(3-carbamoylphenyl)formamido]butanoic acid', 'AKOS005920107', '4-[(3-carbamoylphenyl)formamido]butanoic acid', None]	250.095357	0.2706800000000002	both	enamdisc	pluskal_enamine_5007_A4_id
HCAHHDXHWSKTIG-UHFFFAOYSA-N	HCAHHDXHWSKTIG	Cc1c(NC(=O)CNC(=O)c2c(C)n(Cc3ccccc3)nc2)c(C)ccc1	Cc1c(NC(=O)CNC(=O)c2c(C)n(Cc3ccccc3)nc2)c(C)ccc1	Z423162754	['Z423162754', '2-[(1-benzyl-5-methyl-1H-pyrazol-4-yl)formamido]-N-(2,6-dimethylphenyl)acetamide', 'Z423162754', '2-[(1-benzyl-5-methyl-1H-pyrazol-4-yl)formamido]-N-(2,6-dimethylphenyl)acetamide', None]	376.189926	2.571	both	enamdisc	pluskal_enamine_5007_A4_id
CDGWUTULAXGGAX-UHFFFAOYSA-N	CDGWUTULAXGGAX	CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1	CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1	Z2438687932	['Z2438687932', '2-{[(1-propyl-1H-pyrazol-5-yl)carbamoyl]amino}-N-[(thiophen-2-yl)methyl]butanamide', 'Z2438687932', '2-{[(1-propyl-1H-pyrazol-5-yl)carbamoyl]amino}-N-[(thiophen-2-yl)methyl]butanamide', None]	349.157246	2.13578	both	enamdisc	pluskal_enamine_5007_A4_id
RZUDBHXCOYJBGL-UHFFFAOYSA-N	RZUDBHXCOYJBGL	O=C(CCn1ccnn1)N1CCCc2c1ccc(C(F)(F)F)c2	O=C(CCn1ccnn1)N1CCCc2c1ccc(C(F)(F)F)c2	Z339382638	['Z339382638', '3-(1H-1,2,3-triazol-1-yl)-1-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-1-yl]propan-1-one', 'Z339382638', '3-(1H-1,2,3-triazol-1-yl)-1-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-1-yl]propan-1-one', None]	324.119796	2.1763700000000004	positive	enamdisc	pluskal_enamine_5007_A4_id
CAFNTAVHDWATBR-UHFFFAOYSA-N	CAFNTAVHDWATBR	Cc1cccn2c(CC(=O)NCC3(c4ccc(F)cc4)CC3)cnc12	Cc1cccn2c(CC(=O)NCC3(c4ccc(F)cc4)CC3)cnc12	Z2970149004	['Z2970149004', 'N-{[1-(4-fluorophenyl)cyclopropyl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide', 'Z2970149004', 'N-{[1-(4-fluorophenyl)cyclopropyl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide', None]	337.15904	2.793980000000001	positive	enamdisc	pluskal_enamine_5007_A4_id
MXQYKEDTVNEPAN-UHFFFAOYSA-N	MXQYKEDTVNEPAN	COc1c(Cn2nnc(C(C)(C)S(C)(=O)=O)n2)cc(C)cc1	COc1c(Cn2nnc(C(C)(C)S(C)(=O)=O)n2)cc(C)cc1	Z2991904081	['Z2991904081', '5-(2-methanesulfonylpropan-2-yl)-2-[(2-methoxy-5-methylphenyl)methyl]-2H-1,2,3,4-tetrazole', 'Z2991904081', '5-(2-methanesulfonylpropan-2-yl)-2-[(2-methoxy-5-methylphenyl)methyl]-2H-1,2,3,4-tetrazole', None]	324.125611	0.6915799999999996	positive	enamdisc	pluskal_enamine_5007_A5_id
JFKLKPJIGRQEQC-UHFFFAOYSA-N	JFKLKPJIGRQEQC	CCOc1c(F)cc(CNC(=O)N2CCCC(C(=O)NC)C2)cc1	CCOc1c(F)cc(CNC(=O)N2CCCC(C(=O)NC)C2)cc1	AKOS033166447	['AKOS033166447', 'Z1209824721', 'N1-[(4-ethoxy-3-fluorophenyl)methyl]-N3-methylpiperidine-1,3-dicarboxamide', 'AKOS033166447', 'N1-[(4-ethoxy-3-fluorophenyl)methyl]-N3-methylpiperidine-1,3-dicarboxamide', None]	337.18017	1.3748799999999997	both	enamdisc	pluskal_enamine_5007_A5_id
IVLLEYOMXFIRKK-UHFFFAOYSA-N	IVLLEYOMXFIRKK	CCc1c2[nH]cc(C3CCN(c4c(C(=O)N(C)C)cccn4)CC3)c2ccc1	CCc1c2[nH]cc(C3CCN(c4c(C(=O)N(C)C)cccn4)CC3)c2ccc1	Z734246052	['Z734246052', '2-[4-(7-ethyl-1H-indol-3-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide', 'Z734246052', '2-[4-(7-ethyl-1H-indol-3-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide', None]	376.226312	3.237940000000002	both	enamdisc	pluskal_enamine_5007_A5_id
UQKFHRCRUPZUFI-UHFFFAOYSA-N	UQKFHRCRUPZUFI	CCc1ncc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)o1	CCc1ncc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)o1	Z2294584118	['Z2294584118', 'N-[(2-ethyl-1,3-oxazol-5-yl)methyl]-4-(piperidine-1-carbonyl)piperazine-1-carboxamide', 'Z2294584118', 'N-[(2-ethyl-1,3-oxazol-5-yl)methyl]-4-(piperidine-1-carbonyl)piperazine-1-carboxamide', None]	349.21139	1.5606799999999998	both	enamdisc	pluskal_enamine_5007_A5_id
GMTVPLCFQBSERL-ZYHUDNBSSA-N	GMTVPLCFQBSERL	COC(=O)COCC(=O)NC1CC(C)Oc2ccccc21	COC(=O)COCC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21	AKOS034810720	['AKOS034810720', 'Z2283319622', 'methyl 2-[2-[[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethoxy]acetate', 'methyl 2-({[(2R,4R)-2-methyl-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}methoxy)acetate', 'AKOS034810720', 'methyl 2-({[(2R,4R)-2-methyl-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}methoxy)acetate', None]	293.126323	0.6873800000000001	positive	enamdisc	pluskal_enamine_5007_A5_id
RYTTVMXNOGCABD-UHFFFAOYSA-N	RYTTVMXNOGCABD	Cc1nc(CNC(C)(C(=O)O)c2ccccc2)cs1	Cc1nc(CNC(C)(C(=O)O)c2ccccc2)cs1	AKOS034072661	['AKOS034072661', '2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-2-phenylpropanoic acid', 'AKOS034072661', '2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-2-phenylpropanoic acid', None]	276.093249	2.37699	positive	enamdisc	pluskal_enamine_5007_A5_id
JLMKZHAJFVUOIJ-UHFFFAOYSA-N	JLMKZHAJFVUOIJ	O=C(NCC1COCCO1)N1CCN(CC(F)(F)F)CC1	O=C(NCC1COCCO1)N1CCN(CC(F)(F)F)CC1	Z749331484	['Z749331484', 'N-[(1,4-dioxan-2-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide', 'Z749331484', 'N-[(1,4-dioxan-2-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide', None]	311.145676	0.2912999999999994	positive	enamdisc	pluskal_enamine_5007_A5_id
YNMSUTPNSQJLNM-UHFFFAOYSA-N	YNMSUTPNSQJLNM	Cc1nnc(N2CCCC(N3CCCC3=O)C2)o1	Cc1nnc(N2CCCC(N3CCCC3=O)C2)o1	Z2091009145	['Z2091009145', '1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]pyrrolidin-2-one', 'Z2091009145', '1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]pyrrolidin-2-one', None]	250.142976	0.5338999999999996	positive	enamdisc	pluskal_enamine_5007_A5_id
MVGRITUDWGEBRQ-UHFFFAOYSA-N	MVGRITUDWGEBRQ	CC(NC(=O)CN1CCC(Cc2cc(F)ccc2)CC1)C(=O)N(C)C	CC(NC(=O)CN1CCC(Cc2cc(F)ccc2)CC1)C(=O)N(C)C	Z644717328	['Z644717328', '2-(2-{4-[(3-fluorophenyl)methyl]piperidin-1-yl}acetamido)-N,N-dimethylpropanamide', 'Z644717328', '2-(2-{4-[(3-fluorophenyl)methyl]piperidin-1-yl}acetamido)-N,N-dimethylpropanamide', None]	349.216555	1.6183899999999998	positive	enamdisc	pluskal_enamine_5007_A6_id
GIZIBUBYFRSLSI-UHFFFAOYSA-N	GIZIBUBYFRSLSI	CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1	CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1	Z2789642503	['Z2789642503', '5-({3-[methyl(phenyl)amino]propyl}amino)-3,4-dihydro-2H-1,4-benzoxazin-3-one', 'Z2789642503', '5-({3-[methyl(phenyl)amino]propyl}amino)-3,4-dihydro-2H-1,4-benzoxazin-3-one', None]	311.163377	1.3516600000000003	both	enamdisc	pluskal_enamine_5007_A6_id
FTKAFGUBOKLYIW-UHFFFAOYSA-N	FTKAFGUBOKLYIW	O=C1NCc2nccc(N3CCC(c4ccccc4)CC3)c12	O=C1NCc2nccc(N3CCC(c4ccccc4)CC3)c12	Z4024731881	['Z4024731881', '4-(4-phenylpiperidin-1-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one', 'Z4024731881', '4-(4-phenylpiperidin-1-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one', None]	293.152812	2.1642600000000005	positive	enamdisc	pluskal_enamine_5007_A6_id
PNJSLQPSAJHYCH-UHFFFAOYSA-N	PNJSLQPSAJHYCH	O=C(Nc1nnc(-c2ccccc2)cc1)N1CCC(N2CCCC2)C1	O=C(Nc1nnc(-c2ccccc2)cc1)N1CCC(N2CCCC2)C1	AKOS033318170	"['AKOS033318170', ""N-(6-phenylpyridazin-3-yl)-[1,3'-bipyrrolidine]-1'-carboxamide"", 'AKOS033318170', ""N-(6-phenylpyridazin-3-yl)-[1,3'-bipyrrolidine]-1'-carboxamide"", None]"	337.19026	2.08497	positive	enamdisc	pluskal_enamine_5007_A6_id
GEKLOVVKIHKHEW-UHFFFAOYSA-N	GEKLOVVKIHKHEW	COC1CC(N(C)c2nnc(-c3ccccn3)s2)C1	COC1CC(N(C)c2nnc(-c3ccccn3)s2)C1	AKOS031796697	['AKOS031796697', 'N-methyl-5-(pyridin-2-yl)-N-[(1s,3s)-3-methoxycyclobutyl]-1,3,4-thiadiazol-2-amine', 'AKOS031796697', 'N-methyl-5-(pyridin-2-yl)-N-[(1s,3s)-3-methoxycyclobutyl]-1,3,4-thiadiazol-2-amine', None]	276.104482	1.45307	positive	enamdisc	pluskal_enamine_5007_A6_id
CPALZNUILATFOE-UHFFFAOYSA-N	CPALZNUILATFOE	CCN1CCN(C2CCN(C(=O)NC(C)Cc3ccccc3F)CC2)C1=O	CCN1CCN(C2CCN(C(=O)NC(C)Cc3ccccc3F)CC2)C1=O	Z2011882355	['Z2011882355', '4-(3-ethyl-2-oxoimidazolidin-1-yl)-N-[1-(2-fluorophenyl)propan-2-yl]piperidine-1-carboxamide', 'Z2011882355', '4-(3-ethyl-2-oxoimidazolidin-1-yl)-N-[1-(2-fluorophenyl)propan-2-yl]piperidine-1-carboxamide', None]	376.227454	2.633490000000001	positive	enamdisc	pluskal_enamine_5007_A6_id
IYAIJZPEYIHQKB-UHFFFAOYSA-N	IYAIJZPEYIHQKB	Cc1c(F)c(C(=O)NCCn2cc(-c3ccccc3)nn2)ccc1	Cc1c(F)c(C(=O)NCCn2cc(-c3ccccc3)nn2)ccc1	Z4119259586	['Z4119259586', '2-fluoro-3-methyl-N-[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]benzamide', 'Z4119259586', '2-fluoro-3-methyl-N-[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]benzamide', None]	324.138639	2.3331800000000005	both	enamdisc	pluskal_enamine_5007_A6_id
YENURJKMHJELEB-UHFFFAOYSA-N	YENURJKMHJELEB	CCN(CC)C(=O)c1c(-n2cnnn2)ccs1	CCN(CC)C(=O)c1c(-n2cnnn2)ccs1	N,N-diethyl-3-(tetrazol-1-yl)thiophene-2-carboxamide	['N,N-diethyl-3-(tetrazol-1-yl)thiophene-2-carboxamide', 'Z406447222', 'N,N-diethyl-3-(1H-1,2,3,4-tetrazol-1-yl)thiophene-2-carboxamide', 'N,N-diethyl-3-(tetrazol-1-yl)thiophene-2-carboxamide', 'N,N-diethyl-3-(1H-1,2,3,4-tetrazol-1-yl)thiophene-2-carboxamide', None]	251.084081	0.9610799999999996	missing	enamdisc	pluskal_enamine_5007_A6_id
IIWQIPDNHWURTN-UHFFFAOYSA-N	IIWQIPDNHWURTN	COc1ccccc1OCC(=O)N1CC(C)(O)C1	COc1ccccc1OCC(=O)N1CC(C)(O)C1	AKOS015260514	['AKOS015260514', 'Z1268648580', '1-(3-hydroxy-3-methylazetidin-1-yl)-2-(2-methoxyphenoxy)ethan-1-one', 'AKOS015260514', '1-(3-hydroxy-3-methylazetidin-1-yl)-2-(2-methoxyphenoxy)ethan-1-one', None]	251.115758	-0.2576200000000002	positive	enamdisc	pluskal_enamine_5007_A7_id
AFFVCIJVIYYBIN-UHFFFAOYSA-N	AFFVCIJVIYYBIN	COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1	COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1	AKOS034031077	"['AKOS034031077' 'Z2787448400'
 '3-methoxy-N-(3-phenylpyridin-4-yl)piperidine-1-carboxamide']"	311.163377	2.630670000000001	positive	enamdisc	pluskal_enamine_5007_A7_id
PJBDBRBIUFIAFW-UHFFFAOYSA-N	PJBDBRBIUFIAFW	CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1	CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1	Z2185835343	['Z2185835343', 'N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine', 'Z2185835343', 'N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine', None]	293.167417	2.6028600000000006	both	enamdisc	pluskal_enamine_5007_A7_id
HHCCQTUBZSYQKZ-UHFFFAOYSA-N	HHCCQTUBZSYQKZ	OC1(c2nc(Cc3ccccc3F)no2)CCCCC1	OC1(c2nc(Cc3ccccc3F)no2)CCCCC1	AKOS033588513	['AKOS033588513', 'Z1783788743', '1-[3-[(2-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol', '1-{3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}cyclohexan-1-ol', 'AKOS033588513', '1-{3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}cyclohexan-1-ol', None]	276.127406	2.787070000000001	missing	enamdisc	pluskal_enamine_5007_A7_id
FUYOKUITOMSSFF-UHFFFAOYSA-N	FUYOKUITOMSSFF	COC1CCC2OCCN(C(=O)CCc3nc(-c4cccs4)no3)C2C1	COC1CCC2OCCN(C(=O)CCc3nc(-c4cccs4)no3)C2C1	Z1514460150	['Z1514460150', '1-(6-Methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one', '1-(6-methoxy-octahydro-2H-1,4-benzoxazin-4-yl)-3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', 'Z1514460150', '1-(6-methoxy-octahydro-2H-1,4-benzoxazin-4-yl)-3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', None]	377.140927	2.09087	positive	enamdisc	pluskal_enamine_5007_A7_id
RLONPUUONJUMIF-UHFFFAOYSA-N	RLONPUUONJUMIF	COc1cccc(C(=O)NCCc2csc(-c3ccccc3)n2)c1	COc1cccc(C(=O)NCCc2csc(-c3ccccc3)n2)c1	3-methoxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide	"['3-methoxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide' '863512-96-3'
 'CHEMBL4748161' 'MFCD05894026' 'AKOS002048553' 'WAY-334011'
 'SR-01000907900' 'SR-01000907900-1' 'BRD-K69119777-001-01-0'
 '3-methoxy-N-(2-(2-phenylthiazol-4-yl)ethyl)benzamide' 'Z204216800']"	338.108899	2.8393500000000014	positive	enamdisc	pluskal_enamine_5007_A7_id
LBRLZTXENHZEAC-UHFFFAOYSA-N	LBRLZTXENHZEAC	COc1cc(CN(CCO)C(=O)CC2CCCCCC2)c(OC)cc1	COc1cc(CN(CCO)C(=O)CC2CCCCCC2)c(OC)cc1	Z1350166890	['Z1350166890', '2-cycloheptyl-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)acetamide', 'Z1350166890', '2-cycloheptyl-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)acetamide', None]	349.225308	2.40567	positive	enamdisc	pluskal_enamine_5007_A7_id
HRNRUVYTJGVDLZ-UHFFFAOYSA-N	HRNRUVYTJGVDLZ	Cc1c(F)c(C(=O)NCCc2nn(-c3ccccc3)nc2)ccc1	Cc1c(F)c(C(=O)NCCc2nn(-c3ccccc3)nc2)ccc1	Z4119276074	['Z4119276074', '2-fluoro-3-methyl-N-[2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethyl]benzamide', 'Z4119276074', '2-fluoro-3-methyl-N-[2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethyl]benzamide', None]	324.138639	2.3331800000000005	positive	enamdisc	pluskal_enamine_5007_A7_id
IBDYEKBMECZNPE-UHFFFAOYSA-N	IBDYEKBMECZNPE	Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1	Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1	{[1-(3-chlorophenyl)cyclopropyl]methyl}[phenyl(4H-1,2,4-triazol-3-yl)methyl]amine	['{[1-(3-chlorophenyl)cyclopropyl]methyl}[phenyl(4H-1,2,4-triazol-3-yl)methyl]amine']	338.129824	3.7047700000000017	both	enamdisc	pluskal_enamine_5007_A8_id
BPNXVOMWBVEFDG-LBPRGKRZSA-N	BPNXVOMWBVEFDG	COC1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1	CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1	Z1672654774	['Z1672654774', '(3S)-N-(1-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-methoxypyrrolidine-1-carboxamide', 'Z1672654774', '(3S)-N-(1-cyclohexyl-1H-1,2,4-triazol-3-yl)-3-methoxypyrrolidine-1-carboxamide', None]	293.185175	1.6552899999999997	positive	enamdisc	pluskal_enamine_5007_A8_id
YZNJNQJWMFZVJN-UHFFFAOYSA-N	YZNJNQJWMFZVJN	COc1ccccc1C1CCCN1C(=O)c1cccc(C(N)=O)c1	COc1ccccc1C1CCCN1C(=O)c1cccc(C(N)=O)c1	AKOS033028787	['AKOS033028787', 'Z1083730016', '3-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]benzamide', 'AKOS033028787', '3-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]benzamide', None]	324.147393	2.1448600000000004	positive	enamdisc	pluskal_enamine_5007_A8_id
WZHMDKNFFNCYHG-UHFFFAOYSA-N	WZHMDKNFFNCYHG	COCOc1ccc(NC(=O)c2cc(Nc3nccnc3)ccc2)cc1	COCOc1ccc(NC(=O)c2cc(Nc3nccnc3)ccc2)cc1	Z2225350710	['Z2225350710', 'N-[4-(methoxymethoxy)phenyl]-3-(pyrazin-2-ylamino)benzamide', 'N-[4-(methoxymethoxy)phenyl]-3-[(pyrazin-2-yl)amino]benzamide', 'Z2225350710', 'N-[4-(methoxymethoxy)phenyl]-3-[(pyrazin-2-yl)amino]benzamide', None]	350.13789	1.7962499999999997	both	enamdisc	pluskal_enamine_5007_A8_id
KJUDWTGREAVPQO-UHFFFAOYSA-N	KJUDWTGREAVPQO	CC(C(=O)N1CCCC1CC(=O)O)n1cccn1	CC(C(=O)N1CCCC1CC(=O)O)n1cccn1	AKOS010628379	['AKOS010628379', 'Z808566002', '2-[1-(2-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]acetic acid', '2-{1-[2-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-2-yl}acetic acid', 'AKOS010628379', '2-{1-[2-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-2-yl}acetic acid', None]	251.126991	0.9097999999999996	both	enamdisc	pluskal_enamine_5007_A8_id
VVKJXLNBFBOUTP-UHFFFAOYSA-N	VVKJXLNBFBOUTP	COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1	COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1	AKOS026976485	['AKOS026976485', 'Z2256285000', '4-(2-{[1-(dimethylcarbamoyl)piperidin-4-yl]formamido}ethyl)-3-methoxybenzoic acid', 'AKOS026976485', '4-(2-{[1-(dimethylcarbamoyl)piperidin-4-yl]formamido}ethyl)-3-methoxybenzoic acid', None]	377.195071	0.8738700000000019	both	enamdisc	pluskal_enamine_5007_A8_id
MVSICJYTYDEQME-UHFFFAOYSA-N	MVSICJYTYDEQME	CNC(=O)C1CN(c2cc(C)nc3ncnn23)CCO1	CNC(=O)C1CN(c2cc(C)nc3ncnn23)CCO1	Z1639129336	['Z1639129336', 'N-methyl-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}morpholine-2-carboxamide', 'Z1639129336', 'N-methyl-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}morpholine-2-carboxamide', None]	276.133474	-1.2656099999999983	positive	enamdisc	pluskal_enamine_5007_A8_id
FRHBDPNTJMVRMK-UHFFFAOYSA-N	FRHBDPNTJMVRMK	CCc1cc(N2CCN(C(C)=O)CC2)nc(-c2ccncc2)n1	CCc1cc(N2CCN(C(C)=O)CC2)nc(-c2ccncc2)n1	Z1134133556	['Z1134133556', '1-{4-[6-ethyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one', 'Z1134133556', '1-{4-[6-ethyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one', None]	311.17461	0.9541599999999996	positive	enamdisc	pluskal_enamine_5007_A8_id
UYOYDYYXIBFNFW-GVHYBUMESA-N	UYOYDYYXIBFNFW	CC1(C)CC1C(=O)N1CCOC(c2n[nH]nn2)C1	CC1(C)C[C@@H]1C(=O)N1CCOC(c2n[nH]nn2)C1	4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-(1H-1,2,3,4-tetrazol-5-yl)morpholine	['4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-(1H-1,2,3,4-tetrazol-5-yl)morpholine']	251.138225	0.0909899999999997	both	enamdisc	pluskal_enamine_5007_A9_id
QPRYUAOSOVSJNO-UHFFFAOYSA-N	QPRYUAOSOVSJNO	CC1CCCCN1C(=O)Cn1cc(COc2cc(F)cc(F)c2)nn1	CC1CCCCN1C(=O)Cn1cc(COc2cc(F)cc(F)c2)nn1	Z2844993629	['Z2844993629', '2-{4-[(3,5-difluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}-1-(2-methylpiperidin-1-yl)ethan-1-one', 'Z2844993629', '2-{4-[(3,5-difluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}-1-(2-methylpiperidin-1-yl)ethan-1-one', None]	350.155432	2.0191800000000004	positive	enamdisc	pluskal_enamine_5007_A9_id
PSMHERCXHWZAFG-UHFFFAOYSA-N	PSMHERCXHWZAFG	O=C(c1cc(=O)[nH]c2c1CCCC2)N1CCOc2ccccc2C1	O=C(c1cc(=O)[nH]c2c1CCCC2)N1CCOc2ccccc2C1	AKOS034088099	['AKOS034088099', 'Z2949447262', '4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one', 'AKOS034088099', '4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one', None]	324.147393	2.5071400000000006	positive	enamdisc	pluskal_enamine_5007_A9_id
XWWROOKOFVJOMU-UHFFFAOYSA-N	XWWROOKOFVJOMU	COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1	COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1	Z1556582094	['Z1556582094', '2-({5-methoxypyrazolo[1,5-a]pyridin-3-yl}formamido)-3-phenylpropanamide', 'Z1556582094', '2-({5-methoxypyrazolo[1,5-a]pyridin-3-yl}formamido)-3-phenylpropanamide', None]	338.13789	0.3832599999999998	both	enamdisc	pluskal_enamine_5007_A9_id
FGDSEMCPTLCSKP-UHFFFAOYSA-N	FGDSEMCPTLCSKP	Cc1n[nH]c(C)c1C(C)CC(=O)N1CC(C)C1c1ccccc1	Cc1n[nH]c(C)c1C(C)CC(=O)N1CC(C)C1c1ccccc1	Z1525156579	['Z1525156579', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-methyl-2-phenylazetidin-1-yl)butan-1-one', 'Z1525156579', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-methyl-2-phenylazetidin-1-yl)butan-1-one', None]	311.199762	3.520900000000002	positive	enamdisc	pluskal_enamine_5007_A9_id
JXQXZOCVRFBKEV-UHFFFAOYSA-N	JXQXZOCVRFBKEV	CNC(=O)C1CCCCN1C(=O)c1cc(O)c(C)cc1	CNC(=O)C1CCCCN1C(=O)c1cc(O)c(C)cc1	AKOS010834944	"['AKOS010834944' 'Z827201396'
 '1-(3-hydroxy-4-methylbenzoyl)-N-methylpiperidine-2-carboxamide']"	276.147393	0.8694899999999994	negative	enamdisc	pluskal_enamine_5007_A9_id
PJCNUGDVGOQUIW-UHFFFAOYSA-N	PJCNUGDVGOQUIW	CC(=O)Nc1c(F)ccc(C(=O)N2CCC(CCN3CCOCC3)CC2)c1	CC(=O)Nc1c(F)ccc(C(=O)N2CCC(CCN3CCOCC3)CC2)c1	AKOS034791825	['AKOS034791825', 'N-(2-fluoro-5-{4-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}phenyl)acetamide', 'AKOS034791825', 'N-(2-fluoro-5-{4-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}phenyl)acetamide', None]	377.21147	1.92328	both	enamdisc	pluskal_enamine_5007_A9_id
IFMBVBZOWMKDPW-UHFFFAOYSA-N	IFMBVBZOWMKDPW	CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1	CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1	Z1454951767	['Z1454951767', '2-[4-(1-methyl-1H-imidazole-4-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide', 'Z1454951767', '2-[4-(1-methyl-1H-imidazole-4-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide', None]	293.185175	-0.3522099999999981	positive	enamdisc	pluskal_enamine_5007_A9_id
IQXGDVVOJKAXTR-UHFFFAOYSA-N	IQXGDVVOJKAXTR	CC(=O)N1CCc2c1cc(S(=O)(=O)N(C)CC(=O)O)cc2	CC(=O)N1CCc2c1cc(S(=O)(=O)N(C)CC(=O)O)cc2	AKOS013564297	['AKOS013564297', '2-(N-methyl-1-acetyl-2,3-dihydro-1H-indole-6-sulfonamido)acetic acid', 'AKOS013564297', '2-(N-methyl-1-acetyl-2,3-dihydro-1H-indole-6-sulfonamido)acetic acid', None]	312.077993	-0.2426299999999993	both	enamdisc	pluskal_enamine_5007_A10_id
KJMJRSQLVLTFSI-UHFFFAOYSA-N	KJMJRSQLVLTFSI	CNC(=O)C1CCCN(C(=O)c2cncnc2-c2ccccc2)C1	CNC(=O)C1CCCN(C(=O)c2cncnc2-c2ccccc2)C1	Z1614693557	['Z1614693557', 'N-methyl-1-(4-phenylpyrimidine-5-carbonyl)piperidine-3-carboxamide', 'Z1614693557', 'N-methyl-1-(4-phenylpyrimidine-5-carbonyl)piperidine-3-carboxamide', None]	324.158626	1.3070699999999993	both	enamdisc	pluskal_enamine_5007_A10_id
XXSUCKXNRRPOBS-UHFFFAOYSA-N	XXSUCKXNRRPOBS	COCCN1C2CCC1CC(N(C)C(=O)c1cc(F)c(NC(C)=O)cc1)C2	COCCN1C2CCC1CC(N(C)C(=O)c1cc(F)c(NC(C)=O)cc1)C2	Z2232331049	['Z2232331049', '4-acetamido-3-fluoro-N-[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylbenzamide', 'Z2232331049', '4-acetamido-3-fluoro-N-[8-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylbenzamide', None]	377.21147	2.06258	positive	enamdisc	pluskal_enamine_5007_A10_id
PYODVSHEWWEVTJ-UHFFFAOYSA-N	PYODVSHEWWEVTJ	Cc1ccc(C(=O)NCC2(O)CCCCCC2)o1	Cc1ccc(C(=O)NCC2(O)CCCCCC2)o1	AKOS013767966	"['AKOS013767966' 'Z1229977970'
 'N-[(1-hydroxycycloheptyl)methyl]-5-methylfuran-2-carboxamide']"	251.152144	2.2937000000000003	positive	enamdisc	pluskal_enamine_5007_A10_id
UKRYKTPXVUUYJR-UHFFFAOYSA-N	UKRYKTPXVUUYJR	CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1	CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1	Z972557330	['Z972557330', 'N-(3-methylbutan-2-yl)-1-(2H-triazole-4-carbonyl)piperidine-4-carboxamide', 'N-(3-methylbutan-2-yl)-1-(1H-1,2,3-triazole-4-carbonyl)piperidine-4-carboxamide', 'Z972557330', 'N-(3-methylbutan-2-yl)-1-(1H-1,2,3-triazole-4-carbonyl)piperidine-4-carboxamide', None]	293.185175	0.7628899999999998	both	enamdisc	pluskal_enamine_5007_A10_id
RGRJXBNZZRFTIT-UHFFFAOYSA-N	RGRJXBNZZRFTIT	COc1ccccc1-c1c2oc(C(=O)NC3CCNCC3)cc2ccc1	COc1ccccc1-c1c2oc(C(=O)NC3CCNCC3)cc2ccc1	7-(2-methoxyphenyl)-N-(piperidin-4-yl)-1-benzofuran-2-carboxamide	['7-(2-methoxyphenyl)-N-(piperidin-4-yl)-1-benzofuran-2-carboxamide']	350.163043	2.26464	positive	enamdisc	pluskal_enamine_5007_A10_id
GDDOCRFYEDQNNQ-UHFFFAOYSA-N	GDDOCRFYEDQNNQ	O=S(=O)(N1CCCCCC1)N1CCCC1CCO	O=S(=O)(N1CCCCCC1)N1CCCC1CCO	Z1744942543	['Z1744942543', '2-[1-(azepane-1-sulfonyl)pyrrolidin-2-yl]ethan-1-ol', 'Z1744942543', '2-[1-(azepane-1-sulfonyl)pyrrolidin-2-yl]ethan-1-ol', None]	276.150764	0.954	positive	enamdisc	pluskal_enamine_5007_A10_id
QEEHZLRHPNVBLI-UHFFFAOYSA-N	QEEHZLRHPNVBLI	CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1	CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1	Z1090259688	['Z1090259688', '4-[2-(2,5-dimethylphenyl)acetyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide', 'Z1090259688', '4-[2-(2,5-dimethylphenyl)acetyl]-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide', None]	338.163043	1.3789899999999995	positive	enamdisc	pluskal_enamine_5007_A10_id
ASZDRMZNLFRUIA-UHFFFAOYSA-N	ASZDRMZNLFRUIA	CN1CCN(C(=O)c2ccc(CNC(N)=O)cc2)Cc2ccccc21	CN1CCN(C(=O)c2ccc(CNC(N)=O)cc2)Cc2ccccc21	Z1083843244	['Z1083843244', '{[4-(1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carbonyl)phenyl]methyl}urea', 'Z1083843244', '{[4-(1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carbonyl)phenyl]methyl}urea', None]	338.174276	1.40236	both	enamdisc	pluskal_enamine_5007_A11_id
MSBRGZPIPUSZTC-UHFFFAOYSA-N	MSBRGZPIPUSZTC	CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(=O)O	CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(=O)O	Z608768512	['Z608768512', '2-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbenzoic acid', '2-{[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonyl}benzoic acid', 'Z608768512', '2-{[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonyl}benzoic acid', None]	312.077993	0.1211800000000002	both	enamdisc	pluskal_enamine_5007_A11_id
XEYQYLXTHZUXME-UHFFFAOYSA-N	XEYQYLXTHZUXME	Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1	Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1	Z1329695794	['Z1329695794', '2,4-dimethyl-N-[5-(propan-2-yl)-1,2-oxazol-3-yl]benzene-1-sulfonamide', 'Z1329695794', '2,4-dimethyl-N-[5-(propan-2-yl)-1,2-oxazol-3-yl]benzene-1-sulfonamide', None]	294.103813	2.5628900000000003	both	enamdisc	pluskal_enamine_5007_A11_id
DHMGUNXWLDBBKA-UHFFFAOYSA-N	DHMGUNXWLDBBKA	CC1CCCC(NC(=O)C[S+]([O-])c2n[nH]c(C3CC3)n2)C1C	CC1CCCC(NC(=O)C[S+]([O-])c2n[nH]c(C3CC3)n2)C1C	Z1154906231	['Z1154906231', '2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfinyl]-N-(2,3-dimethylcyclohexyl)acetamide', 'Z1154906231', '2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfinyl]-N-(2,3-dimethylcyclohexyl)acetamide', None]	324.161997	1.5678799999999993	both	enamdisc	pluskal_enamine_5007_A11_id
RVOOJEHLWLRTDJ-UHFFFAOYSA-N	RVOOJEHLWLRTDJ	CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1	CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1	N-{3-[2-(dimethylamino)ethoxy]phenyl}cyclopentanecarboxamide	['N-{3-[2-(dimethylamino)ethoxy]phenyl}cyclopentanecarboxamide']	276.183778	1.9126799999999995	positive	enamdisc	pluskal_enamine_5007_A11_id
BZQHCJNVMHWPNZ-UHFFFAOYSA-N	BZQHCJNVMHWPNZ	Cn1cc(-c2c(C(=O)N3CCC(c4ccnn4C)CC3)cccn2)cn1	Cn1cc(-c2c(C(=O)N3CCC(c4ccnn4C)CC3)cccn2)cn1	Z2631006970	['Z2631006970', '2-(1-methyl-1H-pyrazol-4-yl)-3-[4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine', 'Z2631006970', '2-(1-methyl-1H-pyrazol-4-yl)-3-[4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine', None]	350.185509	1.7459600000000002	positive	enamdisc	pluskal_enamine_5007_A11_id
CSLKAIXVPHZVKJ-UHFFFAOYSA-N	CSLKAIXVPHZVKJ	COc1nc(C)cc(N(C)CC2(O)CCCC2)n1	COc1nc(C)cc(N(C)CC2(O)CCCC2)n1	Z1679859720	['Z1679859720', '1-{[(2-methoxy-6-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentan-1-ol', 'Z1679859720', '1-{[(2-methoxy-6-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentan-1-ol', None]	251.163377	0.6371899999999995	positive	enamdisc	pluskal_enamine_5007_A11_id
NIEKCZCZQRLZME-UHFFFAOYSA-N	NIEKCZCZQRLZME	O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1c(Cl)c(Cl)ccc1	O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1c(Cl)c(Cl)ccc1	2,3-dichloro-N-{2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl}benzamide	['2,3-dichloro-N-{2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl}benzamide']	378.033811	4.270560000000003	positive	enamdisc	pluskal_enamine_5007_A11_id
QRNLTBVBNPXWMV-UHFFFAOYSA-N	QRNLTBVBNPXWMV	CC1CCCCC1CNC(=O)c1noc2c1CCCC2	CC1CCCCC1CNC(=O)c1noc2c1CCCC2	Z826205812	['Z826205812', 'N-[(2-methylcyclohexyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide', 'Z826205812', 'N-[(2-methylcyclohexyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide', None]	276.183778	2.9453700000000014	positive	enamdisc	pluskal_enamine_5007_A12_id
XPSHBTFHTLRBBQ-UHFFFAOYSA-N	XPSHBTFHTLRBBQ	CCOC(=O)C1CCC(NC(=O)c2cn(C3CCOCC3)nn2)CC1	CCOC(=O)C1CCC(NC(=O)c2cn(C3CCOCC3)nn2)CC1	Z2170919624	['Z2170919624', 'Ethyl 4-[[1-(oxan-4-yl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylate', 'ethyl 4-[1-(oxan-4-yl)-1H-1,2,3-triazole-4-amido]cyclohexane-1-carboxylate', 'Z2170919624', 'ethyl 4-[1-(oxan-4-yl)-1H-1,2,3-triazole-4-amido]cyclohexane-1-carboxylate', None]	350.195405	1.4265899999999994	positive	enamdisc	pluskal_enamine_5007_A12_id
ZDOJVAKTKWOZIZ-UHFFFAOYSA-N	ZDOJVAKTKWOZIZ	CNC(=O)C1CCCN(C(=O)Nc2c(CC(C)C)nc(C)s2)C1	CNC(=O)C1CCCN(C(=O)Nc2c(CC(C)C)nc(C)s2)C1	Z1424384619	['Z1424384619', 'N3-methyl-N1-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]piperidine-1,3-dicarboxamide', 'Z1424384619', 'N3-methyl-N1-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]piperidine-1,3-dicarboxamide', None]	338.177647	2.14989	both	enamdisc	pluskal_enamine_5007_A12_id
NEGXITGDNAEALF-UHFFFAOYSA-N	NEGXITGDNAEALF	COc1ccccc1C(=O)Nc1c(-c2ccccn2)[nH]nc1	COc1ccccc1C(=O)Nc1c(-c2ccccn2)[nH]nc1	Z1559981481	['Z1559981481', '2-methoxy-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]benzamide', 'Z1559981481', '2-methoxy-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]benzamide', None]	294.111676	1.4548499999999998	positive	enamdisc	pluskal_enamine_5007_A12_id
ACZIZXRWQVYTRI-UHFFFAOYSA-N	ACZIZXRWQVYTRI	CCc1n[nH]c(CNC(=O)NC2(C)CCCC2)n1	CCc1n[nH]c(CNC(=O)NC2(C)CCCC2)n1	Z2305791196	['Z2305791196', '3-[(5-ethyl-1H-1,2,4-triazol-3-yl)methyl]-1-(1-methylcyclopentyl)urea', 'Z2305791196', '3-[(5-ethyl-1H-1,2,4-triazol-3-yl)methyl]-1-(1-methylcyclopentyl)urea', None]	251.17461	1.3895799999999994	both	enamdisc	pluskal_enamine_5007_A12_id
FHZJEWGLWQLUSL-UHFFFAOYSA-N	FHZJEWGLWQLUSL	CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O	CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O	AKOS025550492	['AKOS025550492', '2,2-dimethyl-3-[3-(naphthalene-2-sulfonamido)propanamido]propanoic acid', 'AKOS025550492', '2,2-dimethyl-3-[3-(naphthalene-2-sulfonamido)propanamido]propanoic acid', None]	378.124943	1.1987700000000003	both	enamdisc	pluskal_enamine_5007_A12_id
FVIKZCAMDHOBMW-UHFFFAOYSA-N	FVIKZCAMDHOBMW	CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1	CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1	AKOS034073701	['AKOS034073701', 'Z2900717561', '3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', 'AKOS034073701', '3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', None]	324.169859	1.95465	both	enamdisc	pluskal_enamine_5007_A12_id
OEAMYWVGLSXPIJ-QMMMGPOBSA-N	OEAMYWVGLSXPIJ	Cc1c(C(=O)NC(C)c2cnc(C(F)(F)F)cc2)cnn1C	Cc1c(C(=O)N[C@@H](C)c2cnc(C(F)(F)F)cc2)cnn1C	Z2792913332	['Z2792913332', '1,5-dimethyl-N-[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-1H-pyrazole-4-carboxamide', 'Z2792913332', '1,5-dimethyl-N-[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-1H-pyrazole-4-carboxamide', None]	312.119796	2.41448	both	enamdisc	pluskal_enamine_5007_A12_id
GPXXDFDVMVVYAB-UHFFFAOYSA-N	GPXXDFDVMVVYAB	O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1	O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1	1251629-16-9	"['1251629-16-9'
 'N-(3,4-dichlorophenyl)-2-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-3-yl)acetamide'
 'F3406-7225' 'AKOS024485129' 'VU0624357-1'
 'N-(3,4-dichlorophenyl)-2-(4-oxo-5,6,7,8-tetrahydroquinazolin-3(4H)-yl)acetamide'
 'N-(3,4-dichlorophenyl)-2-(4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)acetamide']"	351.054132	3.477460000000001	both	enamdisc	pluskal_enamine_5007_A13_id
CPIMPUMGXSUJDD-UHFFFAOYSA-N	CPIMPUMGXSUJDD	Cc1c(C(=O)NCCn2cc(-c3ccccc3)nn2)cnn1C(C)C	Cc1c(C(=O)NCCn2cc(-c3ccccc3)nn2)cnn1C(C)C	Z3378829450	['Z3378829450', '5-methyl-N-[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', 'Z3378829450', '5-methyl-N-[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', None]	338.185509	1.97148	both	enamdisc	pluskal_enamine_5007_A13_id
WQBADWNTTQAUPG-UHFFFAOYSA-N	WQBADWNTTQAUPG	O=C1CCC(NC(=O)Cc2cccs2)C(=O)N1	O=C1CCC(NC(=O)Cc2cccs2)C(=O)N1	AKOS015309599	['AKOS015309599', 'N-(2,6-dioxopiperidin-3-yl)-2-(thiophen-2-yl)acetamide', 'AKOS015309599', 'N-(2,6-dioxopiperidin-3-yl)-2-(thiophen-2-yl)acetamide', None]	252.056863	0.1572899999999997	missing	enamdisc	pluskal_enamine_5007_A13_id
YPVPIOXWXPSUPP-UHFFFAOYSA-N	YPVPIOXWXPSUPP	Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1	Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1	Z981128108	['Z981128108', '1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide', 'Z981128108', '1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide', None]	378.13036	2.7759600000000004	both	enamdisc	pluskal_enamine_5007_A13_id
ZDEDVTMKCSWSNC-UHFFFAOYSA-N	ZDEDVTMKCSWSNC	CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1	CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1	AKOS017047900	['AKOS017047900', 'Z27652625', '4-(carbamoylamino)-N-(4-acetamidophenyl)benzamide', 'AKOS017047900', '4-(carbamoylamino)-N-(4-acetamidophenyl)benzamide', None]	312.12224	1.1913599999999998	both	enamdisc	pluskal_enamine_5007_A13_id
BNAJBHQYPDQDHF-UHFFFAOYSA-N	BNAJBHQYPDQDHF	Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1	Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1	Z1695758674	['Z1695758674', '1,3-dimethyl-N-[2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide', 'Z1695758674', '1,3-dimethyl-N-[2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide', None]	324.169859	0.952369999999999	both	enamdisc	pluskal_enamine_5007_A13_id
STEKXRIRKFKCJO-GXTWGEPZSA-N	STEKXRIRKFKCJO	CCOCC(=O)N1CC(OC)CC1COc1cnccc1	CCOCC(=O)N1C[C@H](OC)C[C@H]1COc1cnccc1	Z2055474200	['Z2055474200', '2-ethoxy-1-[(2S,4R)-4-methoxy-2-[(pyridin-3-yloxy)methyl]pyrrolidin-1-yl]ethan-1-one', 'Z2055474200', '2-ethoxy-1-[(2S,4R)-4-methoxy-2-[(pyridin-3-yloxy)methyl]pyrrolidin-1-yl]ethan-1-one', None]	294.157957	0.6503900000000002	positive	enamdisc	pluskal_enamine_5007_A13_id
JHYARUOLQZLSOC-UHFFFAOYSA-N	JHYARUOLQZLSOC	CCc1nc(C)cc(NCC2CCN(C(C)=O)CC2)n1	CCc1nc(C)cc(NCC2CCN(C(C)=O)CC2)n1	1-(4-{[(2-ethyl-6-methylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)ethan-1-one	['1-(4-{[(2-ethyl-6-methylpyrimidin-4-yl)amino]methyl}piperidin-1-yl)ethan-1-one']	276.195011	1.5277899999999998	positive	enamdisc	pluskal_enamine_5007_A13_id
WITMCJNXGZIZGS-UHFFFAOYSA-N	WITMCJNXGZIZGS	CN(C)c1c(CNC(=O)N2CCCCCC2)cccn1	CN(C)c1c(CNC(=O)N2CCCCCC2)cccn1	Z510935610	['Z510935610', 'N-{[2-(dimethylamino)pyridin-3-yl]methyl}azepane-1-carboxamide', 'Z510935610', 'N-{[2-(dimethylamino)pyridin-3-yl]methyl}azepane-1-carboxamide', None]	276.195011	1.7978799999999997	positive	enamdisc	pluskal_enamine_5007_A14_id
XQXHOOOEKFTHIV-NGKGQXKNSA-N	XQXHOOOEKFTHIV	O=C(NC1CC(Cn2cccn2)CC1O)c1cccc(-c2ccn[nH]2)c1	O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(-c2ccn[nH]2)c1	Z3687012903	['Z3687012903', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-3-(1H-pyrazol-3-yl)benzamide', 'Z3687012903', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-3-(1H-pyrazol-3-yl)benzamide', None]	351.169525	1.4079699999999993	both	enamdisc	pluskal_enamine_5007_A14_id
PVHHFNSYGUTZAT-VWSDQGQDSA-N	PVHHFNSYGUTZAT	Cc1c(C(=O)N2CC3C4C=CC(C4)C3C2)nnn1-c1cn(C)nc1	Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1	AKOS032004915	['AKOS032004915', 'Z2282614703', '(2R,6S)-4-[5-methyl-1-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-azatricyclo[5.2.1.0,2,6]dec-8-ene', 'AKOS032004915', '(2R,6S)-4-[5-methyl-1-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-azatricyclo[5.2.1.0,2,6]dec-8-ene', None]	324.169859	0.9038899999999996	positive	enamdisc	pluskal_enamine_5007_A14_id
LALZRMZWEZSURO-UHFFFAOYSA-N	LALZRMZWEZSURO	COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1	COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1	Z509568846	['Z509568846', '2-methoxy-1-[4-(1H-pyrazole-3-carbonyl)piperazin-1-yl]ethan-1-one', 'Z509568846', '2-methoxy-1-[4-(1H-pyrazole-3-carbonyl)piperazin-1-yl]ethan-1-one', None]	252.12224	-0.7142099999999998	both	enamdisc	pluskal_enamine_5007_A14_id
NVMVASQCPVLAEW-UHFFFAOYSA-N	NVMVASQCPVLAEW	CC1(NS(=O)(=O)c2cc(F)c(-n3cccn3)cc2)CC1	CC1(NS(=O)(=O)c2cc(F)c(-n3cccn3)cc2)CC1	Z1228552146	['Z1228552146', '3-fluoro-N-(1-methylcyclopropyl)-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide', 'Z1228552146', '3-fluoro-N-(1-methylcyclopropyl)-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide', None]	295.079076	1.54418	missing	enamdisc	pluskal_enamine_5007_A14_id
ZOCGAQLOQJDJLS-UHFFFAOYSA-N	ZOCGAQLOQJDJLS	Cc1nn(C)c(C)c1CCC(=O)NCc1cnc(-n2ccnc2)cc1	Cc1nn(C)c(C)c1CCC(=O)NCc1cnc(-n2ccnc2)cc1	AKOS034092041	['AKOS034092041', 'Z295543288', 'N-[(6-imidazol-1-ylpyridin-3-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide', 'AKOS034092041', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide', None]	338.185509	1.4577899999999993	both	enamdisc	pluskal_enamine_5007_A14_id
NBPBLGZDDRSGOL-INIZCTEOSA-N	NBPBLGZDDRSGOL	Cc1c(C(=O)N2Cc3ccccc3CC2C(N)=O)ccc(F)c1	Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc(F)c1	Z1465476375	['Z1465476375', '(3S)-2-(4-fluoro-2-methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'Z1465476375', '(3S)-2-(4-fluoro-2-methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	312.127406	1.96768	positive	enamdisc	pluskal_enamine_5007_A14_id
HXXYUYJHBJSLCY-UHFFFAOYSA-N	HXXYUYJHBJSLCY	CC1CCC(NC(=O)CN2CCN(C(=O)c3cc(F)c[nH]c3=O)CC2)CC1	CC1CCC(NC(=O)CN2CCN(C(=O)c3cc(F)c[nH]c3=O)CC2)CC1	Z2658103311	['Z2658103311', '2-[4-(5-fluoro-2-hydroxypyridine-3-carbonyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide', 'Z2658103311', '2-[4-(5-fluoro-2-hydroxypyridine-3-carbonyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide', None]	378.206719	1.81188	both	enamdisc	pluskal_enamine_5007_A14_id
HVEFOAIIKVXXLG-UHFFFAOYSA-N	HVEFOAIIKVXXLG	O=C(c1ncc(OC(F)F)cc1)N1CCC2(CCOCC2)C1	O=C(c1ncc(OC(F)F)cc1)N1CCC2(CCOCC2)C1	Z1724557100	['Z1724557100', '[5-(Difluoromethoxy)pyridin-2-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone', '2-[5-(difluoromethoxy)pyridine-2-carbonyl]-8-oxa-2-azaspiro[4.5]decane', 'Z1724557100', '2-[5-(difluoromethoxy)pyridine-2-carbonyl]-8-oxa-2-azaspiro[4.5]decane', None]	312.128549	1.80858	positive	enamdisc	pluskal_enamine_5007_A15_id
AINZQPBKPWPYIY-UHFFFAOYSA-N	AINZQPBKPWPYIY	CC(O)c1ccc(CNC(=O)N2CCC(c3ccccc3)C2)cc1	CC(O)c1ccc(CNC(=O)N2CCC(c3ccccc3)C2)cc1	Z978788840	['Z978788840', 'N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboxamide', 'N-{[4-(1-hydroxyethyl)phenyl]methyl}-3-phenylpyrrolidine-1-carboxamide', 'Z978788840', 'N-{[4-(1-hydroxyethyl)phenyl]methyl}-3-phenylpyrrolidine-1-carboxamide', None]	324.183778	3.2748700000000017	positive	enamdisc	pluskal_enamine_5007_A15_id
QMZRQUMABKTRPW-UHFFFAOYSA-N	QMZRQUMABKTRPW	CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1nccnc1	CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1nccnc1	N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyrazine-2-carboxamide	['N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyrazine-2-carboxamide']	295.106925	1.3473499999999998	both	enamdisc	pluskal_enamine_5007_A15_id
OMBRPLHZDJDQPK-UHFFFAOYSA-N	OMBRPLHZDJDQPK	CN1CCCC1CNC(=O)NC1CCN(c2c(F)cc(F)cc2)C1	CN1CCCC1CNC(=O)NC1CCN(c2c(F)cc(F)cc2)C1	Z1143695635	"['Z1143695635'
 '1-[1-(2,4-Difluorophenyl)pyrrolidin-3-yl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea']"	338.191818	1.5562899999999995	both	enamdisc	pluskal_enamine_5007_A15_id
ZKEGBBSYIKMGMH-UHFFFAOYSA-N	ZKEGBBSYIKMGMH	O=C(NS(=O)(=O)c1ccccc1)C1CC2C=CC1C2	O=C(NS(=O)(=O)c1ccccc1)C1CC2C=CC1C2	Z56665048	['Z56665048', 'N-(benzenesulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide', 'Z56665048', 'N-(benzenesulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide', None]	277.077264	1.59569	negative	enamdisc	pluskal_enamine_5007_A15_id
UMHDGSLKUSCSEV-UHFFFAOYSA-N	UMHDGSLKUSCSEV	COCCN1CN(C(=O)c2ccnn2C)CC1=O	COCCN1CN(C(=O)c2ccnn2C)CC1=O	Z2016034809	['Z2016034809', '3-(2-Methoxyethyl)-1-(2-methylpyrazole-3-carbonyl)imidazolidin-4-one', '3-(2-methoxyethyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)imidazolidin-4-one', 'Z2016034809', '3-(2-methoxyethyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)imidazolidin-4-one', None]	252.12224	-0.7463099999999991	positive	enamdisc	pluskal_enamine_5007_A15_id
RMGZHRUTPQKBKG-UHFFFAOYSA-N	RMGZHRUTPQKBKG	Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1	Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1	Z2654833852	['Z2654833852', 'N-(2,2-dioxo-3,4-dihydro-1H-2lambda6-benzothiopyran-4-yl)-2-(4-methylphenyl)ethane-1-sulfonamide', 'Z2654833852', 'N-(2,2-dioxo-3,4-dihydro-1H-2lambda6-benzothiopyran-4-yl)-2-(4-methylphenyl)ethane-1-sulfonamide', None]	379.0912	1.90778	both	enamdisc	pluskal_enamine_5007_A15_id
KGZBYJLQCKAOPW-UHFFFAOYSA-N	KGZBYJLQCKAOPW	O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1	O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1	Z1266990325	['Z1266990325', 'Z1974760586', 'N-[3-(3-chlorophenyl)cyclobutyl]-1-oxo-1,2-dihydroisoquinoline-3-carboxamide', 'Z1266990325', 'N-[3-(3-chlorophenyl)cyclobutyl]-1-oxo-1,2-dihydroisoquinoline-3-carboxamide', None]	352.097855	4.219550000000003	both	enamdisc	pluskal_enamine_5007_A15_id
NIXCYPKGKZOIKS-UHFFFAOYSA-N	NIXCYPKGKZOIKS	O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1	O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1	AKOS032306138	['AKOS032306138', 'Z2407937003', '1-(4-cyclohexylbenzoyl)-3-(1H-1,2,3-triazol-1-yl)piperidine', 'AKOS032306138', '1-(4-cyclohexylbenzoyl)-3-(1H-1,2,3-triazol-1-yl)piperidine', None]	338.210661	3.6936800000000014	positive	enamdisc	pluskal_enamine_5007_A16_id
ISJIAPXGYUTNLX-VHSXEESVSA-N	ISJIAPXGYUTNLX	COc1c(OC)c(Cl)cc(CNC(=O)c2n[nH]c3c2CC(C)OC3C)c1	COc1c(OC)c(Cl)cc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1	Z3441115336	['Z3441115336', 'rac-(5R,7S)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', 'Z3441115336', 'rac-(5R,7S)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', None]	379.129884	1.88884	both	enamdisc	pluskal_enamine_5007_A16_id
BBFDCQIYCKVGRB-UHFFFAOYSA-N	BBFDCQIYCKVGRB	O=C(Nc1ccccc1)c1ccc(NC(=O)c2c(F)ccc(F)c2)cc1	O=C(Nc1ccccc1)c1ccc(NC(=O)c2c(F)ccc(F)c2)cc1	Z929419666	['Z929419666', '2,5-difluoro-N-[4-(phenylcarbamoyl)phenyl]benzamide', 'Z929419666', '2,5-difluoro-N-[4-(phenylcarbamoyl)phenyl]benzamide', None]	352.102334	3.598760000000002	both	enamdisc	pluskal_enamine_5007_A16_id
OYBXHWCYZKBZHI-UHFFFAOYSA-N	OYBXHWCYZKBZHI	CCc1nn(C)cc1NC(=O)c1cc2c(cc1)N(C(C)=O)CC2	CCc1nn(C)cc1NC(=O)c1cc2c(cc1)N(C(C)=O)CC2	AKOS033445493	['AKOS033445493', 'Z1585076195', '1-acetyl-N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-indole-5-carboxamide', 'AKOS033445493', '1-acetyl-N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-indole-5-carboxamide', None]	312.158626	1.2184499999999998	positive	enamdisc	pluskal_enamine_5007_A16_id
LDKJYBBUEWJHKT-UHFFFAOYSA-N	LDKJYBBUEWJHKT	COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1	COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1	2-({[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]amino}methyl)-6-methyl-3,4-dihydropyrimidin-4-one	['2-({[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]amino}methyl)-6-methyl-3,4-dihydropyrimidin-4-one']	295.110296	1.7785699999999998	both	enamdisc	pluskal_enamine_5007_A16_id
IBTPPTNBBBUBSW-UHFFFAOYSA-N	IBTPPTNBBBUBSW	O=C(NC1COc2c1cc(Cl)cc2)C1CC12CCC2	O=C(NC1COc2c1cc(Cl)cc2)C1CC12CCC2	Z1426602181	['Z1426602181', 'N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)spiro[2.3]hexane-1-carboxamide', 'Z1426602181', 'N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)spiro[2.3]hexane-1-carboxamide', None]	277.086956	2.562780000000001	missing	enamdisc	pluskal_enamine_5007_A16_id
CLZKGXAMIJVDJQ-UHFFFAOYSA-N	CLZKGXAMIJVDJQ	O=C(O)C1CCCCN1S(=O)(=O)c1cscc1C(F)F	O=C(O)C1CCCCN1S(=O)(=O)c1cscc1C(F)F	Z2982567618	['Z2982567618', '1-{[4-(difluoromethyl)thiophen-3-yl]sulfonyl}piperidine-2-carboxylic acid', 'Z2982567618', '1-{[4-(difluoromethyl)thiophen-3-yl]sulfonyl}piperidine-2-carboxylic acid', None]	325.025406	2.15078	negative	enamdisc	pluskal_enamine_5007_A16_id
RRHABXYRVVDGLT-UHFFFAOYSA-N	RRHABXYRVVDGLT	O=C1CC(C(=O)N2CCN3C(=O)NCC3C2)CN1	O=C1CC(C(=O)N2CCN3C(=O)NCC3C2)CN1	AKOS018444006	['AKOS018444006', 'Z1368906309', '4-{3-oxo-octahydroimidazo[1,5-a]pyrazine-7-carbonyl}pyrrolidin-2-one', 'AKOS018444006', '4-{3-oxo-octahydroimidazo[1,5-a]pyrazine-7-carbonyl}pyrrolidin-2-one', None]	252.12224	-1.6414999999999975	positive	enamdisc	pluskal_enamine_5007_A16_id
BDGXCNMACDLFFT-UHFFFAOYSA-N	BDGXCNMACDLFFT	Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ncc(C#N)cc1	Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ncc(C#N)cc1	Z1544579329	['Z1544579329', '6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]pyridine-3-carbonitrile', 'Z1544579329', '6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]pyridine-3-carbonitrile', None]	295.14331	1.99697	positive	enamdisc	pluskal_enamine_5007_A17_id
IKFHVCAJGGARAM-UHFFFAOYSA-N	IKFHVCAJGGARAM	O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1	O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1	Z1177422715	['Z1177422715', '5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4,5-dihydro-1H-pyrazole-3-carboxamide', 'Z1177422715', '5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4,5-dihydro-1H-pyrazole-3-carboxamide', None]	252.12224	-1.0089999999999992	both	enamdisc	pluskal_enamine_5007_A17_id
JOEBZENOSVDOAT-UHFFFAOYSA-N	JOEBZENOSVDOAT	CC(C)Cn1cc(NC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)cn1	CC(C)Cn1cc(NC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)cn1	Z1523901509	['Z1523901509', '4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)-1H-pyrazol-4-yl]piperazine-1-carboxamide', 'Z1523901509', '4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)-1H-pyrazol-4-yl]piperazine-1-carboxamide', None]	379.157516	2.9244800000000017	both	enamdisc	pluskal_enamine_5007_A17_id
VMNYLAYAIVXOLQ-UHFFFAOYSA-N	VMNYLAYAIVXOLQ	Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1	Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1	AKOS033736168	['AKOS033736168', '4,5-dimethyl-N-{5H,6H,7H-pyrrolo[1,2-a]imidazole-3-sulfonyl}thiophene-3-carboxamide', 'AKOS033736168', '4,5-dimethyl-N-{5H,6H,7H-pyrrolo[1,2-a]imidazole-3-sulfonyl}thiophene-3-carboxamide', None]	325.055483	1.29949	both	enamdisc	pluskal_enamine_5007_A17_id
KVRJFFMTONQVAV-UHFFFAOYSA-N	KVRJFFMTONQVAV	Cc1c(C)c(NC(=O)c2ccc(CN3CCCC3=O)cc2)n[nH]1	Cc1c(C)c(NC(=O)c2ccc(CN3CCCC3=O)cc2)n[nH]1	AKOS033040441	['AKOS033040441', 'Z1096604502', 'N-(3,4-dimethyl-1H-pyrazol-5-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide', 'AKOS033040441', 'N-(3,4-dimethyl-1H-pyrazol-5-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide', None]	312.158626	1.80179	both	enamdisc	pluskal_enamine_5007_A17_id
NWXFPMROYLSGAZ-UHFFFAOYSA-N	NWXFPMROYLSGAZ	CC(=O)N1Cc2ccccc2CC1C(=O)N1Cc2c(C1)c(=O)[nH]c(C)n2	CC(=O)N1Cc2ccccc2CC1C(=O)N1Cc2c(C1)c(=O)[nH]c(C)n2	Z2802486573	['Z2802486573', '1-(3-{4-hydroxy-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one', 'Z2802486573', '1-(3-{4-hydroxy-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one', None]	352.153541	1.5202599999999995	missing	enamdisc	pluskal_enamine_5007_A17_id
SJFPWWYCPGONOM-UHFFFAOYSA-N	SJFPWWYCPGONOM	O=S(=O)(c1c2cccnc2ccc1)N1CCNCC1	O=S(=O)(c1c2cccnc2ccc1)N1CCNCC1	NCGC00015549-01	['NCGC00015549-01', 'Lopac-I-1392', 'Lopac0_000580', 'SCHEMBL9397276', 'CHEMBL1330500', 'CCG-204669', 'SDCCGSBI-0050562.P002', 'NCGC00015549-02', 'NCGC00015549-03', 'NCGC00162193-01', 'Z2442897847', '5-(piperazine-1-sulfonyl)quinoline', 'NCGC00015549-01', '5-(piperazine-1-sulfonyl)quinoline', None]	277.088498	0.2922699999999998	positive	enamdisc	pluskal_enamine_5007_A17_id
OEGARVXARKWEGW-UHFFFAOYSA-N	OEGARVXARKWEGW	Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1	Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1	Z2073318829	['Z2073318829', '2,2-difluoro-N-[(3-methylthiophen-2-yl)sulfonyl]-2-(oxan-4-yl)acetamide', 'Z2073318829', '2,2-difluoro-N-[(3-methylthiophen-2-yl)sulfonyl]-2-(oxan-4-yl)acetamide', None]	339.041056	1.7606000000000002	negative	enamdisc	pluskal_enamine_5007_A17_id
UUQBUZVGJQMVIC-UHFFFAOYSA-N	UUQBUZVGJQMVIC	Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1	Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1	Z2890849947	['Z2890849947', '2-(cyclopropylamino)-N-[(1-methyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide', 'Z2890849947', '2-(cyclopropylamino)-N-[(1-methyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide', None]	277.099731	0.8908699999999999	both	enamdisc	pluskal_enamine_5007_A18_id
CUXOPTFCPWKMAS-UHFFFAOYSA-N	CUXOPTFCPWKMAS	CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1	CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1	AKOS034415360	['AKOS034415360', 'Z509269622', '1-benzoyl-N-{4-[(dimethylcarbamoyl)methyl]phenyl}pyrrolidine-2-carboxamide', 'AKOS034415360', '1-benzoyl-N-{4-[(dimethylcarbamoyl)methyl]phenyl}pyrrolidine-2-carboxamide', None]	379.189592	2.07057	both	enamdisc	pluskal_enamine_5007_A18_id
LRANKLCHLJOGQB-UHFFFAOYSA-N	LRANKLCHLJOGQB	O=C(C1CCc2c(cn[nH]2)C1)N1CCCC1c1ccccc1	O=C(C1CCc2c(cn[nH]2)C1)N1CCCC1c1ccccc1	AKOS033395919	['AKOS033395919', '5-(2-phenylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole', 'AKOS033395919', '5-(2-phenylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole', None]	295.168462	2.714170000000001	positive	enamdisc	pluskal_enamine_5007_A18_id
VYTQMGLVODMYJZ-UHFFFAOYSA-N	VYTQMGLVODMYJZ	CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1	CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1	Z1323549123	['Z1323549123', '3-(2-methanesulfonylethyl)-1-(3-phenyl-1,2-thiazol-5-yl)urea', 'Z1323549123', '3-(2-methanesulfonylethyl)-1-(3-phenyl-1,2-thiazol-5-yl)urea', None]	325.055483	1.2155699999999998	both	enamdisc	pluskal_enamine_5007_A18_id
CIVKAXJZZIOWBY-UHFFFAOYSA-N	CIVKAXJZZIOWBY	Cc1noc(C)c1CC(=O)NC1(CO)CCCC1	Cc1noc(C)c1CC(=O)NC1(CO)CCCC1	AKOS006094035	['AKOS006094035', '2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide', 'AKOS006094035', '2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide', None]	252.147392	1.0911099999999996	both	enamdisc	pluskal_enamine_5007_A18_id
XNPAGPQGCIMMCZ-UHFFFAOYSA-N	XNPAGPQGCIMMCZ	CC(NC(=O)NC1CCCN(Cc2ccccc2)C1=O)c1ccccn1	CC(NC(=O)NC1CCCN(Cc2ccccc2)C1=O)c1ccccn1	AKOS033409373	['AKOS033409373', 'Z1537856522', '3-(1-benzyl-2-oxopiperidin-3-yl)-1-[1-(pyridin-2-yl)ethyl]urea', 'AKOS033409373', '3-(1-benzyl-2-oxopiperidin-3-yl)-1-[1-(pyridin-2-yl)ethyl]urea', None]	352.189926	2.523580000000001	positive	enamdisc	pluskal_enamine_5007_A18_id
AQBKEKJSXMNWKW-UHFFFAOYSA-N	AQBKEKJSXMNWKW	O=C(CN1CCC(n2ccnn2)C1)Nc1c(Cl)cc(Cl)cc1	O=C(CN1CCC(n2ccnn2)C1)Nc1c(Cl)cc(Cl)cc1	Z2836665619	['Z2836665619', 'N-(2,4-dichlorophenyl)-2-[3-(1H-1,2,3-triazol-1-yl)pyrrolidin-1-yl]acetamide', 'Z2836665619', 'N-(2,4-dichlorophenyl)-2-[3-(1H-1,2,3-triazol-1-yl)pyrrolidin-1-yl]acetamide', None]	339.065365	2.08979	both	enamdisc	pluskal_enamine_5007_A18_id
XELJWPCYUIDHFA-UHFFFAOYSA-N	XELJWPCYUIDHFA	CC(=O)N1CCc2c1ccc(C(=O)Nc1c(C)c(C)nn1C)c2	CC(=O)N1CCc2c1ccc(C(=O)Nc1c(C)c(C)nn1C)c2	Z1144428517	['Z1144428517', '1-acetyl-N-(1,3,4-trimethyl-1H-pyrazol-5-yl)-2,3-dihydro-1H-indole-5-carboxamide', 'Z1144428517', '1-acetyl-N-(1,3,4-trimethyl-1H-pyrazol-5-yl)-2,3-dihydro-1H-indole-5-carboxamide', None]	312.158626	1.2181799999999998	both	enamdisc	pluskal_enamine_5007_A18_id
GXGICBCAMVGTLT-HEVMSJOKSA-N	GXGICBCAMVGTLT	CC(C(=O)N1CC(C(=O)O)C(c2ccccc2)C1)S(C)(=O)=O	CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O	AKOS034809559	['AKOS034809559', '(3S,4R)-1-(2-methanesulfonylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid', 'AKOS034809559', '(3S,4R)-1-(2-methanesulfonylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid', None]	325.098394	0.6915899999999997	both	enamdisc	pluskal_enamine_5007_A19_id
YZRVLDUHLBCIFM-UHFFFAOYSA-N	YZRVLDUHLBCIFM	Cc1noc(C)c1C(=O)NCC1(CO)CCCC1	Cc1noc(C)c1C(=O)NCC1(CO)CCCC1	Z1491107762	['Z1491107762', 'N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide', 'Z1491107762', 'N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide', None]	252.147392	1.4098099999999996	both	enamdisc	pluskal_enamine_5007_A19_id
ICBAFOXMGJTEMB-UHFFFAOYSA-N	ICBAFOXMGJTEMB	COc1c(CNC(=O)C2CCC(F)(F)CC2)c(C)cc(C)n1	COc1c(CNC(=O)C2CCC(F)(F)CC2)c(C)cc(C)n1	4,4-difluoro-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]cyclohexane-1-carboxamide	['4,4-difluoro-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]cyclohexane-1-carboxamide']	312.164934	2.5222000000000007	positive	enamdisc	pluskal_enamine_5007_A19_id
OYOZXBLOEBYARS-UHFFFAOYSA-N	OYOZXBLOEBYARS	O=C(NCc1ccccc1)C1CCN(C(=O)NC2COc3ccccc32)CC1	O=C(NCc1ccccc1)C1CCN(C(=O)NC2COc3ccccc32)CC1	N4-benzyl-N1-(2,3-dihydro-1-benzofuran-3-yl)piperidine-1,4-dicarboxamide	['N4-benzyl-N1-(2,3-dihydro-1-benzofuran-3-yl)piperidine-1,4-dicarboxamide']	379.189592	2.28627	both	enamdisc	pluskal_enamine_5007_A19_id
ILWZBGMCOZXDPB-UHFFFAOYSA-N	ILWZBGMCOZXDPB	COc1c(C(=O)NC2CCC(=O)NC2=O)cc(Cl)cc1	COc1c(C(=O)NC2CCC(=O)NC2=O)cc(Cl)cc1	AKOS015297580	['AKOS015297580', '5-chloro-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide', 'AKOS015297580', '5-chloro-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide', None]	296.056385	0.3664799999999997	missing	enamdisc	pluskal_enamine_5007_A19_id
KAEIHTCWWFPTKJ-UHFFFAOYSA-N	KAEIHTCWWFPTKJ	Cn1cc(-c2nsc(NC(=O)c3nn(CC(F)F)cc3)n2)cn1	Cn1cc(-c2nsc(NC(=O)c3nn(CC(F)F)cc3)n2)cn1	Z2987711201	['Z2987711201', '1-(2,2-difluoroethyl)-N-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]pyrazole-3-carboxamide', '1-(2,2-difluoroethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)-1,2,4-thiadiazol-5-yl]-1H-pyrazole-3-carboxamide', 'Z2987711201', '1-(2,2-difluoroethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)-1,2,4-thiadiazol-5-yl]-1H-pyrazole-3-carboxamide', None]	339.071385	0.8371599999999997	both	enamdisc	pluskal_enamine_5007_A19_id
DJWHIKPRRPGXDV-UHFFFAOYSA-N	DJWHIKPRRPGXDV	CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O	CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O	AKOS026974472	['AKOS026974472', 'Z2256268852', '2-methyl-3-{[3-(oxolan-3-yl)phenyl]formamido}propanoic acid', 'AKOS026974472', '2-methyl-3-{[3-(oxolan-3-yl)phenyl]formamido}propanoic acid', None]	277.131408	1.5315800000000002	both	enamdisc	pluskal_enamine_5007_A19_id
CKNRGCXPUCQNFL-UHFFFAOYSA-N	CKNRGCXPUCQNFL	O=C(Cc1c2CCCCn2nc1)N1CCN(CCc2ccccc2)CC1	O=C(Cc1c2CCCCn2nc1)N1CCN(CCc2ccccc2)CC1	AKOS034021573	['AKOS034021573', 'Z2764070863', '1-[4-(2-Phenylethyl)piperazin-1-yl]-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)ethanone', '1-[4-(2-phenylethyl)piperazin-1-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-yl}ethan-1-one', 'AKOS034021573', '1-[4-(2-phenylethyl)piperazin-1-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-yl}ethan-1-one', None]	352.226312	1.9846699999999995	positive	enamdisc	pluskal_enamine_5007_A19_id
FHBSCMWONWRVDW-PWSUYJOCSA-N	FHBSCMWONWRVDW	COC1CC(c2nnc3CCCn32)N(c2c(Cl)cc(Cl)cn2)C1	CO[C@@H]1C[C@@H](c2nnc3CCCn32)N(c2c(Cl)cc(Cl)cn2)C1	Z2052549108	['Z2052549108', '3,5-dichloro-2-[(2S,4R)-4-methoxy-2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}pyrrolidin-1-yl]pyridine', 'Z2052549108', '3,5-dichloro-2-[(2S,4R)-4-methoxy-2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}pyrrolidin-1-yl]pyridine', None]	353.081016	2.402470000000001	positive	enamdisc	pluskal_enamine_5007_A20_id
WTMHEHUYTJHDLQ-UHFFFAOYSA-N	WTMHEHUYTJHDLQ	CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1cc(C(=O)O)co1	CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1cc(C(=O)O)co1	Z2437274018	['Z2437274018', '5-{ethyl[(4-methoxyphenyl)methyl]sulfamoyl}furan-3-carboxylic acid', 'Z2437274018', '5-{ethyl[(4-methoxyphenyl)methyl]sulfamoyl}furan-3-carboxylic acid', None]	339.077658	1.5173600000000005	negative	enamdisc	pluskal_enamine_5007_A20_id
BAPHXZGLLIQOLW-UHFFFAOYSA-N	BAPHXZGLLIQOLW	NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1	NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1	Z1687444435	['Z1687444435', '4-(4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidin-1-yl)pyridine-3-carboxamide', 'Z1687444435', '4-(4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidin-1-yl)pyridine-3-carboxamide', None]	312.169859	0.5574599999999998	both	enamdisc	pluskal_enamine_5007_A20_id
AITUDPDBIDQLPD-UHFFFAOYSA-N	AITUDPDBIDQLPD	COc1ccc(CNC(=O)c2ccnc3c(C(N)=O)cnn23)cc1	COc1ccc(CNC(=O)c2ccnc3c(C(N)=O)cnn23)cc1	AKOS033416514	['AKOS033416514', 'Z1544636465', 'N7-[(4-methoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide', 'AKOS033416514', 'N7-[(4-methoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide', None]	325.117489	-0.0739499999999996	positive	enamdisc	pluskal_enamine_5007_A20_id
MRXYBNWYJSEECD-UHFFFAOYSA-N	MRXYBNWYJSEECD	CCc1ccccc1C(=O)N1CCC(OC)(C(=O)O)C1	CCc1ccccc1C(=O)N1CCC(OC)(C(=O)O)C1	AKOS034018460	"['AKOS034018460' 'Z2680265413'
 '1-(2-Ethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid']"	277.131408	1.45528	both	enamdisc	pluskal_enamine_5007_A20_id
IQNAPTKQTWKCSS-UHFFFAOYSA-N	IQNAPTKQTWKCSS	CCNc1c(Cl)cc(C(=O)N2CCCC2)cn1	CCNc1c(Cl)cc(C(=O)N2CCCC2)cn1	AKOS011451955	['AKOS011451955', 'Z960168456', '[5-chloro-6-(ethylamino)pyridin-3-yl]-pyrrolidin-1-ylmethanone', '3-chloro-N-ethyl-5-(pyrrolidine-1-carbonyl)pyridin-2-amine', 'AKOS011451955', '3-chloro-N-ethyl-5-(pyrrolidine-1-carbonyl)pyridin-2-amine', None]	253.09819	1.96748	positive	enamdisc	pluskal_enamine_5007_A20_id
FTLKPOLYGLKIGH-QMMMGPOBSA-N	FTLKPOLYGLKIGH	CC1CN(c2c3[nH]cnc3ncn2)CCN1S(C)(=O)=O	C[C@H]1CN(c2c3[nH]cnc3ncn2)CCN1S(C)(=O)=O	Z1601657934	['Z1601657934', '6-[(3S)-4-methanesulfonyl-3-methylpiperazin-1-yl]-7H-purine', 'Z1601657934', '6-[(3S)-4-methanesulfonyl-3-methylpiperazin-1-yl]-7H-purine', None]	296.105545	-0.9860299999999989	both	enamdisc	pluskal_enamine_5007_A20_id
GNTDEOMXSAEEIX-UHFFFAOYSA-N	GNTDEOMXSAEEIX	O=C(NCc1cc(NC(=O)C2CCC2)ccc1)NC1c2ccccc2CC1O	O=C(NCc1cc(NC(=O)C2CCC2)ccc1)NC1c2ccccc2CC1O	Z506939324	['Z506939324', 'N-[3-({[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]amino}methyl)phenyl]cyclobutanecarboxamide', 'Z506939324', 'N-[3-({[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]amino}methyl)phenyl]cyclobutanecarboxamide', None]	379.189592	2.3379600000000003	both	enamdisc	pluskal_enamine_5007_A20_id
YJZIOSKKDPVBDU-UHFFFAOYSA-N	YJZIOSKKDPVBDU	N#CCn1c(C(=O)N2CCCC2)cc2ccccc21	N#CCn1c(C(=O)N2CCCC2)cc2ccccc21	Z1127699248	['Z1127699248', '2-[2-(pyrrolidine-1-carbonyl)-1H-indol-1-yl]acetonitrile', 'Z1127699248', '2-[2-(pyrrolidine-1-carbonyl)-1H-indol-1-yl]acetonitrile', None]	253.121512	1.91775	positive	enamdisc	pluskal_enamine_5007_A21_id
CVKYLCYPQJFGLG-UHFFFAOYSA-N	CVKYLCYPQJFGLG	Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O	Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O	6-methyl-3-(3-phenoxyazetidine-1-carbonyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one	['6-methyl-3-(3-phenoxyazetidine-1-carbonyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one']	325.117489	0.5143499999999996	both	enamdisc	pluskal_enamine_5007_A21_id
UJNQOWJVESHXJS-JCNKGUCWSA-N	UJNQOWJVESHXJS	Cc1cc(CC(=O)NC2CC(Cn3ccnc3-c3ccccc3)CC2O)n[nH]1	Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1	Z3687104686	['Z3687104686', 'rac-N-[(1R,2R)-2-hydroxy-4-[(2-phenyl-1H-imidazol-1-yl)methyl]cyclopentyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide', 'Z3687104686', 'rac-N-[(1R,2R)-2-hydroxy-4-[(2-phenyl-1H-imidazol-1-yl)methyl]cyclopentyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide', None]	379.200825	1.59058	both	enamdisc	pluskal_enamine_5007_A21_id
ZQGDROLMNLXNPQ-UHFFFAOYSA-N	ZQGDROLMNLXNPQ	O=C1CCCC(Cc2nc(COc3cc(F)c(Cl)cc3)no2)N1	O=C1CCCC(Cc2nc(COc3cc(F)c(Cl)cc3)no2)N1	6-({3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-one	['6-({3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-one']	339.078597	2.08047	positive	enamdisc	pluskal_enamine_5007_A21_id
OBAMEMSOIUNPOM-NSHDSACASA-N	OBAMEMSOIUNPOM	CCC1(C(=O)NC(C)c2ncc(Cl)cc2)CCOCC1	CCC1(C(=O)N[C@@H](C)c2ncc(Cl)cc2)CCOCC1	Z1943351799	"['Z1943351799'
 'N-[(1S)-1-(5-chloropyridin-2-yl)ethyl]-4-ethyloxane-4-carboxamide']"	296.129156	3.064290000000001	positive	enamdisc	pluskal_enamine_5007_A21_id
QPLXFPLSWYBPQV-UHFFFAOYSA-N	QPLXFPLSWYBPQV	NC(=O)C1(NC(=O)c2cc(C3CC3)no2)CCCCC1	NC(=O)C1(NC(=O)c2cc(C3CC3)no2)CCCCC1	Z1994016517	['Z1994016517', 'N-(1-carbamoylcyclohexyl)-3-cyclopropyl-1,2-oxazole-5-carboxamide', 'Z1994016517', 'N-(1-carbamoylcyclohexyl)-3-cyclopropyl-1,2-oxazole-5-carboxamide', None]	277.142641	1.3605799999999992	both	enamdisc	pluskal_enamine_5007_A21_id
RBWKEHCUHTWNFX-UHFFFAOYSA-N	RBWKEHCUHTWNFX	N#Cc1cc(-n2ccc(-c3nc(-c4n[nH]c5ccccc45)no3)n2)ccc1	N#Cc1cc(-n2ccc(-c3nc(-c4n[nH]c5ccccc45)no3)n2)ccc1	Z2158373225	['Z2158373225', '3-{3-[3-(1H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-1-yl}benzonitrile', 'Z2158373225', '3-{3-[3-(1H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-1-yl}benzonitrile', None]	353.102508	1.9041	positive	enamdisc	pluskal_enamine_5007_A21_id
GIGBJBJXOJXYBH-UHFFFAOYSA-N	GIGBJBJXOJXYBH	CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1	CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1	Z1602409164	['Z1602409164', 'N-[1-(butan-2-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide', 'Z1602409164', 'N-[1-(butan-2-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide', None]	312.176168	3.169080000000002	positive	enamdisc	pluskal_enamine_5007_A21_id
USJFUVYJLNHLFY-UHFFFAOYSA-N	USJFUVYJLNHLFY	Cc1nc(S(=O)(=O)NCCN)cn1C	Cc1nc(S(=O)(=O)NCCN)cn1C	AKOS011339922	['AKOS011339922', 'N-(2-aminoethyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide hydrochloride', 'AKOS011339922', 'N-(2-aminoethyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide hydrochloride', None]	218.083747	-1.1971999999999987	positive	enamdisc	pluskal_enamine_5007_A22_id
WWPGVZPDDLXNON-UHFFFAOYSA-N	WWPGVZPDDLXNON	Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3cocc3)C2)n1	Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3cocc3)C2)n1	Z2389843777	['Z2389843777', '3-[1-(furan-3-sulfonyl)piperidin-3-yl]-1-methyl-1H-pyrazole-4-carboxylic acid', 'Z2389843777', '3-[1-(furan-3-sulfonyl)piperidin-3-yl]-1-methyl-1H-pyrazole-4-carboxylic acid', None]	339.088892	1.0621700000000005	both	enamdisc	pluskal_enamine_5007_A22_id
UQCARPCWBHEOIS-INIZCTEOSA-N	UQCARPCWBHEOIS	O=C(Cc1cscc1)NC1CCN(C(=O)c2ccc3cc[nH]c3c2)C1	O=C(Cc1cscc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1	Z4639971294	['Z4639971294', 'N-[(3S)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide', 'Z4639971294', 'N-[(3S)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide', None]	353.119798	2.2649600000000003	both	enamdisc	pluskal_enamine_5007_A22_id
NVKFJBVCRYNMEC-UHFFFAOYSA-N	NVKFJBVCRYNMEC	COCC(C)C(=O)NC1CCN(c2ccc(Cl)cc2)C1	COCC(C)C(=O)NC1CCN(c2ccc(Cl)cc2)C1	Z1602114559	['Z1602114559', 'N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-methoxy-2-methylpropanamide', 'Z1602114559', 'N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-methoxy-2-methylpropanamide', None]	296.129156	1.93679	positive	enamdisc	pluskal_enamine_5007_A22_id
QYBRHVLSCRITSD-UHFFFAOYSA-N	QYBRHVLSCRITSD	CC(=O)N1CCN(Cc2cn(CCOc3cccc4ccccc34)nn2)CC1	CC(=O)N1CCN(Cc2cn(CCOc3cccc4ccccc34)nn2)CC1	1-[4-({1-[2-(naphthalen-1-yloxy)ethyl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-1-yl]ethan-1-one	['1-[4-({1-[2-(naphthalen-1-yloxy)ethyl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-1-yl]ethan-1-one']	379.200825	1.2288599999999992	positive	enamdisc	pluskal_enamine_5007_A22_id
GWPNYUSJUFBUNT-UHFFFAOYSA-N	GWPNYUSJUFBUNT	CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21	CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21	AKOS034123188	['AKOS034123188', 'Z3016314047', 'N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-hydroxypropanamide', 'N-{2-[(1H-1,3-benzodiazol-1-yl)methyl]-1-hydroxypropan-2-yl}-2-hydroxypropanamide', 'AKOS034123188', 'N-{2-[(1H-1,3-benzodiazol-1-yl)methyl]-1-hydroxypropan-2-yl}-2-hydroxypropanamide', None]	277.142641	-0.1441199999999998	both	enamdisc	pluskal_enamine_5007_A22_id
YVEUMXYXJXJNTD-UHFFFAOYSA-N	YVEUMXYXJXJNTD	O=C(CNC(=O)c1cc(F)c(F)cc1)NC1CCCCNC1=O	O=C(CNC(=O)c1cc(F)c(F)cc1)NC1CCCCNC1=O	Z756877320	['Z756877320', '2-[(3,4-difluorophenyl)formamido]-N-(2-oxoazepan-3-yl)acetamide', 'Z756877320', '2-[(3,4-difluorophenyl)formamido]-N-(2-oxoazepan-3-yl)acetamide', None]	325.123798	0.42479	both	enamdisc	pluskal_enamine_5007_A22_id
XAPLQCRNUPCDGB-UHFFFAOYSA-N	XAPLQCRNUPCDGB	Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1	Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1	Z2949635233	['Z2949635233', '1-(2,6-dimethylpyridin-4-yl)-3-(2-methylpropyl)-3-[(pyridin-2-yl)methyl]urea', 'Z2949635233', '1-(2,6-dimethylpyridin-4-yl)-3-(2-methylpropyl)-3-[(pyridin-2-yl)methyl]urea', None]	312.195011	3.238800000000002	positive	enamdisc	pluskal_enamine_5007_A22_id
NGGIHZAJXQIVIH-UHFFFAOYSA-N	NGGIHZAJXQIVIH	CCN1CCN(C(=O)NCCc2ccc(O)cc2)CC1	CCN1CCN(C(=O)NCCc2ccc(O)cc2)CC1	Z1055858454	['Z1055858454', '4-ethyl-N-[2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxamide', 'Z1055858454', '4-ethyl-N-[2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxamide', None]	277.179027	0.7646799999999997	positive	enamdisc	pluskal_enamine_5007_B3_id
HWYBOHXTMKMQKD-UHFFFAOYSA-N	HWYBOHXTMKMQKD	COc1nsc(S(=O)(=O)Nc2ccccc2N(C)C)c1	COc1nsc(S(=O)(=O)Nc2ccccc2N(C)C)c1	CHEMBL4943737	"['CHEMBL4943737' 'AKOS034061665' 'Z2863939063'
 'N-[2-(dimethylamino)phenyl]-3-methoxy-1,2-thiazole-5-sulfonamide']"	313.055483	0.68686	positive	enamdisc	pluskal_enamine_5007_B3_id
GHYONEBAQXKTIN-UHFFFAOYSA-N	GHYONEBAQXKTIN	O=C(O)c1ccc(OCCNC(=O)C2CCc3ccccc32)cc1	O=C(O)c1ccc(OCCNC(=O)C2CCc3ccccc32)cc1	4-{2-[(2,3-dihydro-1H-inden-1-yl)formamido]ethoxy}benzoic acid	['4-{2-[(2,3-dihydro-1H-inden-1-yl)formamido]ethoxy}benzoic acid']	325.131408	1.98326	both	enamdisc	pluskal_enamine_5007_B3_id
FKTNTRIMNMSDHP-UHFFFAOYSA-N	FKTNTRIMNMSDHP	CN(C)c1nccc(CNC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)c1	CN(C)c1nccc(CNC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)c1	Z998593886	['Z998593886', '1-cyclopentyl-N-{[2-(dimethylamino)pyridin-4-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z998593886', '1-cyclopentyl-N-{[2-(dimethylamino)pyridin-4-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	379.200825	2.817140000000001	both	enamdisc	pluskal_enamine_5007_B3_id
PLXFAOAYEPZFSK-UHFFFAOYSA-N	PLXFAOAYEPZFSK	Cc1c(C(N)=O)cc(S(=O)(=O)NC2CC2)cc1	Cc1c(C(N)=O)cc(S(=O)(=O)NC2CC2)cc1	SCHEMBL20078764	"['SCHEMBL20078764' 'HMS1602B05' 'AKOS008968194' 'Z57810218'
 '5-(cyclopropylsulfamoyl)-2-methylbenzamide']"	254.072513	0.3171899999999998	both	enamdisc	pluskal_enamine_5007_B3_id
FTSCBFHUUOGGNC-UHFFFAOYSA-N	FTSCBFHUUOGGNC	O=C(CCc1c(F)c(F)ccc1)NC1CCCCNC1=O	O=C(CCc1c(F)c(F)ccc1)NC1CCCCNC1=O	Z982434998	['Z982434998', '3-(2,3-difluorophenyl)-N-(2-oxoazepan-3-yl)propanamide', 'Z982434998', '3-(2,3-difluorophenyl)-N-(2-oxoazepan-3-yl)propanamide', None]	296.133634	1.62759	positive	enamdisc	pluskal_enamine_5007_B3_id
HTUMXUXMGQMABR-UHFFFAOYSA-N	HTUMXUXMGQMABR	O=C(NC1CC1)C1CCCN(C(=O)c2nc(OCC(F)F)ccc2)C1	O=C(NC1CC1)C1CCCN(C(=O)c2nc(OCC(F)F)ccc2)C1	Z1533582378	['Z1533582378', 'N-cyclopropyl-1-[6-(2,2-difluoroethoxy)pyridine-2-carbonyl]piperidine-3-carboxamide', 'Z1533582378', 'N-cyclopropyl-1-[6-(2,2-difluoroethoxy)pyridine-2-carbonyl]piperidine-3-carboxamide', None]	353.155098	1.3391799999999991	both	enamdisc	pluskal_enamine_5007_B3_id
XLEWEJKLENBHKH-UHFFFAOYSA-N	XLEWEJKLENBHKH	Cc1ccc(-c2c(C)sc(NC(=O)c3cn(C)c(=O)cc3)n2)cc1	Cc1ccc(-c2c(C)sc(NC(=O)c3cn(C)c(=O)cc3)n2)cc1	Z764023460	['Z764023460', '1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide', 'Z764023460', '1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide', None]	339.104148	3.353070000000001	both	enamdisc	pluskal_enamine_5007_B3_id
JBLKEYUVINAHPJ-UHFFFAOYSA-N	JBLKEYUVINAHPJ	CCN(C)c1ccccc1NC(=O)N1CC2(CCOCC2)C1c1ccccc1	CCN(C)c1ccccc1NC(=O)N1CC2(CCOCC2)C1c1ccccc1	N-{2-[ethyl(methyl)amino]phenyl}-1-phenyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxamide	['N-{2-[ethyl(methyl)amino]phenyl}-1-phenyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxamide']	379.225977	3.7123700000000026	positive	enamdisc	pluskal_enamine_5007_B4_id
FBJQSRQJTQUAGJ-UHFFFAOYSA-N	FBJQSRQJTQUAGJ	O=C(c1nc2c(cc1)OCCO2)N1CCN(CCc2ccccc2)CC1	O=C(c1nc2c(cc1)OCCO2)N1CCN(CCc2ccccc2)CC1	AKOS033928131	['AKOS033928131', '1-{2H,3H-[1,4]dioxino[2,3-b]pyridine-6-carbonyl}-4-(2-phenylethyl)piperazine', 'AKOS033928131', '1-{2H,3H-[1,4]dioxino[2,3-b]pyridine-6-carbonyl}-4-(2-phenylethyl)piperazine', None]	353.173942	0.8190600000000001	positive	enamdisc	pluskal_enamine_5007_B4_id
HITASGCBLBYFJL-UHFFFAOYSA-N	HITASGCBLBYFJL	Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1	Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1	Z730785524	['Z730785524', '5-[[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-2-methylfuran-3-carboxylic acid', '5-[(3,5-dimethyl-1H-pyrazole-4-sulfonamido)methyl]-2-methylfuran-3-carboxylic acid', 'Z730785524', '5-[(3,5-dimethyl-1H-pyrazole-4-sulfonamido)methyl]-2-methylfuran-3-carboxylic acid', None]	313.073242	0.7230999999999999	both	enamdisc	pluskal_enamine_5007_B4_id
DVWKEAPLSSEVQU-UHFFFAOYSA-N	DVWKEAPLSSEVQU	CC(N)CC(=O)Nc1cnc(Oc2ccc(C(F)(F)F)cc2)cc1	CC(N)CC(=O)Nc1cnc(Oc2ccc(C(F)(F)F)cc2)cc1	Z2436990187	['Z2436990187', '3-amino-N-{6-[4-(trifluoromethyl)phenoxy]pyridin-3-yl}butanamide', 'Z2436990187', '3-amino-N-{6-[4-(trifluoromethyl)phenoxy]pyridin-3-yl}butanamide', None]	339.119461	2.20836	both	enamdisc	pluskal_enamine_5007_B4_id
IXIWYLPEKBPCSR-UHFFFAOYSA-N	IXIWYLPEKBPCSR	Cc1nn(-c2ncc(NC(=O)c3cn(C)cn3)cc2)c(C)c1	Cc1nn(-c2ncc(NC(=O)c3cn(C)cn3)cc2)c(C)c1	Z1455038026	['Z1455038026', 'N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-1-methyl-1H-imidazole-4-carboxamide', 'Z1455038026', 'N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-1-methyl-1H-imidazole-4-carboxamide', None]	296.138559	1.1351899999999997	positive	enamdisc	pluskal_enamine_5007_B4_id
CQDKWBXRLTUZMX-UHFFFAOYSA-N	CQDKWBXRLTUZMX	CN(C)C(=O)c1cc(NC(=O)NC2COc3ccccc32)ccc1	CN(C)C(=O)c1cc(NC(=O)NC2COc3ccccc32)ccc1	Z940668334	['Z940668334', '3-{[(2,3-dihydro-1-benzofuran-3-yl)carbamoyl]amino}-N,N-dimethylbenzamide', 'Z940668334', '3-{[(2,3-dihydro-1-benzofuran-3-yl)carbamoyl]amino}-N,N-dimethylbenzamide', None]	325.142641	1.691159999999999	both	enamdisc	pluskal_enamine_5007_B4_id
NKEYEJANHKZGMD-UHFFFAOYSA-N	NKEYEJANHKZGMD	Cc1ccccc1C(=O)N1CCC(N)CC1	Cc1ccccc1C(=O)N1CCC(N)CC1	1-(2-METHYLBENZOYL)PIPERIDIN-4-AMINE	"['1-(2-METHYLBENZOYL)PIPERIDIN-4-AMINE' '1158359-06-8' 'AKOS000131100'
 '(4-Aminopiperidin-1-yl)(o-tolyl)methanone' 'G50550' 'EN300-10151111'
 '1-(2-methylbenzoyl)piperidin-4-amine hydrochloride' 'AKOS025641565'
 'EN300-22916052' 'Z1455653257']"	218.141913	1.4489	positive	enamdisc	pluskal_enamine_5007_B4_id
QTPIQQVMUWSSMI-UHFFFAOYSA-N	QTPIQQVMUWSSMI	O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1	O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1	AKOS033290758	['AKOS033290758', 'Z1362628226', '1-(piperidin-1-yl)-2-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one', 'AKOS033290758', '1-(piperidin-1-yl)-2-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one', None]	277.19026	0.9418899999999994	both	enamdisc	pluskal_enamine_5007_B4_id
CMGOBJCRHLBLJP-UHFFFAOYSA-N	CMGOBJCRHLBLJP	O=C(NC1CCNCC1)c1cc2ccccc2cc1	O=C(NC1CCNCC1)c1cc2ccccc2cc1	CHEMBL577272	['CHEMBL577272', 'N-(piperidin-4-yl)-2-naphthamide', 'BDBM50302312', 'AKOS000141972', 'N-piperidin-4-ylnaphthalene-2-carboxamide', 'Z278081460', 'N-(piperidin-4-yl)naphthalene-2-carboxamide', 'CHEMBL577272', 'N-(piperidin-4-yl)naphthalene-2-carboxamide', None]	254.141913	1.83847	positive	enamdisc	pluskal_enamine_5007_B5_id
CWNVGEJUSGGKIB-UHFFFAOYSA-N	CWNVGEJUSGGKIB	CC(=O)N1CCC(Nc2ncnc(-c3ccccc3)c2)CC1	CC(=O)N1CCC(Nc2ncnc(-c3ccccc3)c2)CC1	AKOS034032300	['AKOS034032300', '1-{4-[(6-phenylpyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one', 'AKOS034032300', '1-{4-[(6-phenylpyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one', None]	296.163711	1.80577	both	enamdisc	pluskal_enamine_5007_B5_id
LHSKZODHHNRNPG-UHFFFAOYSA-N	LHSKZODHHNRNPG	Cc1c(OC(C)C(=O)N2CCCN(C(N)=O)CC2)ccc(Cl)c1	Cc1c(OC(C)C(=O)N2CCCN(C(N)=O)CC2)ccc(Cl)c1	Z1021043534	['Z1021043534', '4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepane-1-carboxamide', 'Z1021043534', '4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepane-1-carboxamide', None]	339.134969	1.5116000000000005	both	enamdisc	pluskal_enamine_5007_B5_id
JIUKXTQDHXFSHF-UHFFFAOYSA-N	JIUKXTQDHXFSHF	Cc1c(Cn2nnc(C3(C(F)(F)F)CCCN3)n2)c(C)ccc1	Cc1c(Cn2nnc(C3(C(F)(F)F)CCCN3)n2)c(C)ccc1	AKOS034075811	['AKOS034075811', '2-[(2,6-dimethylphenyl)methyl]-5-[2-(trifluoromethyl)pyrrolidin-2-yl]-2H-1,2,3,4-tetrazole', 'AKOS034075811', '2-[(2,6-dimethylphenyl)methyl]-5-[2-(trifluoromethyl)pyrrolidin-2-yl]-2H-1,2,3,4-tetrazole', None]	325.15143	2.2604000000000006	positive	enamdisc	pluskal_enamine_5007_B5_id
JBDVIOFHKGXPGV-UHFFFAOYSA-N	JBDVIOFHKGXPGV	Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1	Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1	AKOS010472496	['AKOS010472496', 'Z785801326', '4-chloro-N-[4-(2-hydroxyethyl)phenyl]-1-methylpyrrole-2-carboxamide', '4-chloro-N-[4-(2-hydroxyethyl)phenyl]-1-methyl-1H-pyrrole-2-carboxamide', 'AKOS010472496', '4-chloro-N-[4-(2-hydroxyethyl)phenyl]-1-methyl-1H-pyrrole-2-carboxamide', None]	278.082205	1.97557	both	enamdisc	pluskal_enamine_5007_B5_id
KBMOMINBCZMRCD-UHFFFAOYSA-N	KBMOMINBCZMRCD	COc1cc(F)c(C(=O)Nc2cccc(-c3n[nH]nn3)c2)cc1	COc1cc(F)c(C(=O)Nc2cccc(-c3n[nH]nn3)c2)cc1	Z88434009	['Z88434009', '2-fluoro-4-methoxy-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide', 'Z88434009', '2-fluoro-4-methoxy-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide', None]	313.097503	0.9889499999999998	both	enamdisc	pluskal_enamine_5007_B5_id
RXNSTBJZCPOIRB-ZWNOBZJWSA-N	RXNSTBJZCPOIRB	O=C(Nc1nnc(C2CCOCC2)s1)NC1CC1c1c(F)cccc1F	O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F	Z4867233228	['Z4867233228', '3-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea', 'Z4867233228', '3-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea', None]	380.111853	2.897870000000001	both	enamdisc	pluskal_enamine_5007_B5_id
KETXHRPXCZABKC-UHFFFAOYSA-N	KETXHRPXCZABKC	COc1ccccc1C(=O)NCC(=O)NC1CN(C)Cc2ccccc21	COc1ccccc1C(=O)NCC(=O)NC1CN(C)Cc2ccccc21	AKOS033397318	['AKOS033397318', 'Z1523339923', '2-[(2-methoxyphenyl)formamido]-N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide', 'AKOS033397318', '2-[(2-methoxyphenyl)formamido]-N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide', None]	353.173942	1.1013600000000006	positive	enamdisc	pluskal_enamine_5007_B5_id
GPKMZEIIPPHRGQ-UHFFFAOYSA-N	GPKMZEIIPPHRGQ	Cc1c(CN(C)C(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)occ1	Cc1c(CN(C)C(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)occ1	Z2229831406	['Z2229831406', '1-cyclopentyl-N-methyl-N-[(3-methylfuran-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z2229831406', '1-cyclopentyl-N-methyl-N-[(3-methylfuran-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	353.173942	3.9256600000000015	both	enamdisc	pluskal_enamine_5007_B6_id
YPUIONSDQZZFFZ-UHFFFAOYSA-N	YPUIONSDQZZFFZ	O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1	O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1	Z1893101456	['Z1893101456', '3-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-1-({2-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)urea', 'Z1893101456', '3-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-1-({2-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)urea', None]	380.116778	1.6246499999999997	both	enamdisc	pluskal_enamine_5007_B6_id
JVXDDXJVWMXDGP-UHFFFAOYSA-N	JVXDDXJVWMXDGP	CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N	CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N	Z1021284890	['Z1021284890', '5-amino-N-(4-chlorophenyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', 'Z1021284890', '5-amino-N-(4-chlorophenyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', None]	278.093439	2.13597	both	enamdisc	pluskal_enamine_5007_B6_id
QIXWXDNWVGOSMZ-UHFFFAOYSA-N	QIXWXDNWVGOSMZ	CCC1(CC)NC(=O)N(CC2CCCOC2)C1=O	CCC1(CC)NC(=O)N(CC2CCCOC2)C1=O	5,5-diethyl-3-[(oxan-3-yl)methyl]imidazolidine-2,4-dione	['5,5-diethyl-3-[(oxan-3-yl)methyl]imidazolidine-2,4-dione']	254.163043	1.5235999999999998	positive	enamdisc	pluskal_enamine_5007_B6_id
FKRCTZICZZMWGI-TTZKSVMKSA-N	FKRCTZICZZMWGI	OC1CC(Cn2cccn2)CC1Nc1nccc(-n2ccnc2)n1	O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1	rac-(1R,2R)-2-{[4-(1H-imidazol-1-yl)pyrimidin-2-yl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol	['rac-(1R,2R)-2-{[4-(1H-imidazol-1-yl)pyrimidin-2-yl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol']	325.165108	0.5397799999999995	both	enamdisc	pluskal_enamine_5007_B6_id
GVGHMQBDBIVJDW-UHFFFAOYSA-N	GVGHMQBDBIVJDW	O=C(O)c1ccc(CCNS(=O)(=O)CC2CCCO2)cc1	O=C(O)c1ccc(CCNS(=O)(=O)CC2CCCO2)cc1	AKOS012549573	['AKOS012549573', '4-{2-[(oxolan-2-yl)methanesulfonamido]ethyl}benzoic acid', 'AKOS012549573', '4-{2-[(oxolan-2-yl)methanesulfonamido]ethyl}benzoic acid', None]	313.098394	0.9162799999999998	both	enamdisc	pluskal_enamine_5007_B6_id
ZBUSPQOWORUGHM-MRXNPFEDSA-N	ZBUSPQOWORUGHM	Cn1cc(C(=O)NC(CC(N)=O)c2ccccc2)c2c1ccc(F)c2	Cn1cc(C(=O)N[C@H](CC(N)=O)c2ccccc2)c2c1ccc(F)c2	Z2232102815	['Z2232102815', '(3R)-3-[(5-fluoro-1-methyl-1H-indol-3-yl)formamido]-3-phenylpropanamide', 'Z2232102815', '(3R)-3-[(5-fluoro-1-methyl-1H-indol-3-yl)formamido]-3-phenylpropanamide', None]	339.138305	2.12606	both	enamdisc	pluskal_enamine_5007_B6_id
UPWHPTKUAXOBAM-UHFFFAOYSA-N	UPWHPTKUAXOBAM	O=C(c1ccccc1)N1CCC(Cn2cc(C3CC3)nn2)C1	O=C(c1ccccc1)N1CCC(Cn2cc(C3CC3)nn2)C1	AKOS033956428	['AKOS033956428', '1-[(1-benzoylpyrrolidin-3-yl)methyl]-4-cyclopropyl-1H-1,2,3-triazole', 'AKOS033956428', '1-[(1-benzoylpyrrolidin-3-yl)methyl]-4-cyclopropyl-1H-1,2,3-triazole', None]	296.163711	2.20838	positive	enamdisc	pluskal_enamine_5007_B6_id
RVBOUXDWKAWRNT-UHFFFAOYSA-N	RVBOUXDWKAWRNT	O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cnccc1	O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cnccc1	3-[(1-benzyl-5-oxopyrrolidin-3-yl)formamido]-N-[(pyridin-3-yl)methyl]propanamide	['3-[(1-benzyl-5-oxopyrrolidin-3-yl)formamido]-N-[(pyridin-3-yl)methyl]propanamide']	380.184841	1.1433799999999998	both	enamdisc	pluskal_enamine_5007_B7_id
BEUBCPIUYGJJIM-BSRYDQRCSA-N	BEUBCPIUYGJJIM	O=C(NC1CCCN(c2nnccc2)C1)C1CCOC1c1cnccc1	O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1	AKOS034801720	['AKOS034801720', 'Z1839838218', '(2S,3S)-N-[1-(pyridazin-3-yl)piperidin-3-yl]-2-(pyridin-3-yl)oxolane-3-carboxamide', 'AKOS034801720', '(2S,3S)-N-[1-(pyridazin-3-yl)piperidin-3-yl]-2-(pyridin-3-yl)oxolane-3-carboxamide', None]	353.185175	1.2990799999999991	both	enamdisc	pluskal_enamine_5007_B7_id
VCUUFRNNRDVHHY-UHFFFAOYSA-N	VCUUFRNNRDVHHY	CC(C)CC1C(=O)NCCCN1C(=O)CCC1CCOC1	CC(C)CC1C(=O)NCCCN1C(=O)CCC1CCOC1	AKOS031948411	['AKOS031948411', '3-(2-methylpropyl)-4-[3-(oxolan-3-yl)propanoyl]-1,4-diazepan-2-one', 'AKOS031948411', '3-(2-methylpropyl)-4-[3-(oxolan-3-yl)propanoyl]-1,4-diazepan-2-one', None]	296.209993	1.5662999999999998	positive	enamdisc	pluskal_enamine_5007_B7_id
LTNIWSOUHCLESJ-UHFFFAOYSA-N	LTNIWSOUHCLESJ	COc1c(NC(=O)N2CCC(F)(CO)C2)ccc(C(=O)N(C)C)c1	COc1c(NC(=O)N2CCC(F)(CO)C2)ccc(C(=O)N(C)C)c1	Z2017257092	['Z2017257092', 'N-[4-(dimethylcarbamoyl)-2-methoxyphenyl]-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxamide', 'Z2017257092', 'N-[4-(dimethylcarbamoyl)-2-methoxyphenyl]-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxamide', None]	339.159434	0.43747	both	enamdisc	pluskal_enamine_5007_B7_id
MUEZUGXHQWSLJH-UHFFFAOYSA-N	MUEZUGXHQWSLJH	COC(=O)N1CCCC1C(=O)N1CC(OC(F)F)C1	COC(=O)N1CCCC1C(=O)N1CC(OC(F)F)C1	Z1767783968	['Z1767783968', 'methyl 2-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidine-1-carboxylate', 'Z1767783968', 'methyl 2-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidine-1-carboxylate', None]	278.107813	0.6671999999999998	positive	enamdisc	pluskal_enamine_5007_B7_id
MDTBHTSAZMWCDZ-UHFFFAOYSA-N	MDTBHTSAZMWCDZ	CC(O)CNS(=O)(=O)c1c[nH]c2c1cccn2	CC(O)CNS(=O)(=O)c1c[nH]c2c1cccn2	AKOS010415994	['AKOS010415994', 'Z763434770', 'N-(2-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide', 'AKOS010415994', 'N-(2-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide', None]	255.067762	-0.31443	both	enamdisc	pluskal_enamine_5007_B7_id
FPDAQWBCINVSSI-UHFFFAOYSA-N	FPDAQWBCINVSSI	O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1	O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1	N-{3-cyclopentanecarbonyl-3-azabicyclo[3.2.0]heptan-1-yl}-1,3-benzoxazol-2-amine	['N-{3-cyclopentanecarbonyl-3-azabicyclo[3.2.0]heptan-1-yl}-1,3-benzoxazol-2-amine']	325.179027	2.6118700000000006	positive	enamdisc	pluskal_enamine_5007_B7_id
MLORAPDGBHXIBN-UHFFFAOYSA-N	MLORAPDGBHXIBN	Cc1c(C)cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1	Cc1c(C)cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1	AKOS015779946	['AKOS015779946', 'Z1274798601', '2-[4-(3,4-dimethylphenyl)sulfonylmorpholin-2-yl]acetic acid', '2-[4-(3,4-dimethylbenzenesulfonyl)morpholin-2-yl]acetic acid', 'AKOS015779946', '2-[4-(3,4-dimethylbenzenesulfonyl)morpholin-2-yl]acetic acid', None]	313.098394	0.9502099999999998	both	enamdisc	pluskal_enamine_5007_B7_id
PWNRKWBWOIKRGL-QLFBSQMISA-N	PWNRKWBWOIKRGL	Cc1noc(C2CCCOC2C2CCN(CC(O)CO)CC2)n1	Cc1noc([C@H]2CCCO[C@@H]2C2CCN(C[C@@H](O)CO)CC2)n1	(2R)-3-{4-[(2RS,3SR)-3-(3-methyl-1,2,4-oxadiazol-5-yl)oxan-2-yl]piperidin-1-yl}propane-1,2-diol	['(2R)-3-{4-[(2RS,3SR)-3-(3-methyl-1,2,4-oxadiazol-5-yl)oxan-2-yl]piperidin-1-yl}propane-1,2-diol']	325.200156	0.5963999999999999	positive	enamdisc	pluskal_enamine_5007_B8_id
DXZJMJUVEBABBD-ZDUSSCGKSA-N	DXZJMJUVEBABBD	Cn1nc(C2CC2)cc1S(=O)(=O)N1CCCC1(C)C(=O)O	Cn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)O	Z2983144229	['Z2983144229', '(2S)-1-[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpyrrolidine-2-carboxylic acid', 'Z2983144229', '(2S)-1-[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpyrrolidine-2-carboxylic acid', None]	313.109627	0.7625799999999998	both	enamdisc	pluskal_enamine_5007_B8_id
PQFVGVDHNPIKMJ-UHFFFAOYSA-N	PQFVGVDHNPIKMJ	CN(CC1(O)CCCC1)C(=O)c1nn(-c2ccccc2)c2c1CCC2	CN(CC1(O)CCCC1)C(=O)c1nn(-c2ccccc2)c2c1CCC2	Z1501114108	['Z1501114108', 'N-[(1-hydroxycyclopentyl)methyl]-N-methyl-1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', 'Z1501114108', 'N-[(1-hydroxycyclopentyl)methyl]-N-methyl-1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', None]	339.194677	2.38396	positive	enamdisc	pluskal_enamine_5007_B8_id
FSKMRXVYCXICLW-UHFFFAOYSA-N	FSKMRXVYCXICLW	COc1cc(NS(=O)(=O)c2cocc2)c(C(=O)O)cc1	COc1cc(NS(=O)(=O)c2cocc2)c(C(=O)O)cc1	2-(furan-3-sulfonamido)-4-methoxybenzoic acid	['2-(furan-3-sulfonamido)-4-methoxybenzoic acid']	297.030708	0.78146	negative	enamdisc	pluskal_enamine_5007_B8_id
JCDJUODDQPDZSC-UHFFFAOYSA-N	JCDJUODDQPDZSC	CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C	CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C	Z599667164	['Z599667164', '1-tert-butyl-5-ethyl-N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrazole-4-carboxamide', 'Z599667164', '1-tert-butyl-5-ethyl-N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrazole-4-carboxamide', None]	353.196408	1.773249999999999	both	enamdisc	pluskal_enamine_5007_B8_id
UHLKVWIBIPNNPG-UHFFFAOYSA-N	UHLKVWIBIPNNPG	O=C(O)C(c1ccccc1)C1CCNCC1	O=C(O)C(c1ccccc1)C1CCNCC1	a-Phenyl-4-piperidineacetic acid HCl	"['a-Phenyl-4-piperidineacetic acid HCl' '860226-70-6'
 '2-phenyl-2-(piperidin-4-yl)acetic acid' 'SCHEMBL13114874'
 '2-phenyl-2-piperidin-4-ylacetic acid' 'EN300-6757627'
 '2-Phenyl-2-(piperidin-4-yl)acetic acid hydrochloride'
 'alpha-Phenyl-4-piperidineacetic acid HCl'
 'a-Phenyl-4-piperidineaceticacidhydrochloride' 'CS-0459155'
 'a-Phenyl-4-piperidineacetic acid hydrochloride' 'F79298' 'EN300-7352888'
 'Z2737262106' '2309474-08-4']"	219.125929	1.7996899999999998	positive	enamdisc	pluskal_enamine_5007_B8_id
OROXQQINFHHLEI-UHFFFAOYSA-N	OROXQQINFHHLEI	O=C(NCc1c(N2CCOCC2)nccc1)N1CCCC1Cc1ccccc1	O=C(NCc1c(N2CCOCC2)nccc1)N1CCCC1Cc1ccccc1	AKOS034415516	['AKOS034415516', 'Z509369484', '2-benzyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]pyrrolidine-1-carboxamide', '2-benzyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrrolidine-1-carboxamide', 'AKOS034415516', '2-benzyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrrolidine-1-carboxamide', None]	380.221226	2.34487	positive	enamdisc	pluskal_enamine_5007_B8_id
BFVJFGZZFPHXLZ-UHFFFAOYSA-N	BFVJFGZZFPHXLZ	c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1	c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1	Z2505228299	['Z2505228299', '4-{3-[1-(pyridin-4-yl)cyclobutyl]-1,2,4-oxadiazol-5-yl}pyridine', 'Z2505228299', '4-{3-[1-(pyridin-4-yl)cyclobutyl]-1,2,4-oxadiazol-5-yl}pyridine', None]	278.116761	2.5071600000000007	positive	enamdisc	pluskal_enamine_5007_B8_id
FZPDRGSELYSKLQ-UHFFFAOYSA-N	FZPDRGSELYSKLQ	Cc1c(C(=O)NCC2(O)CCCCC2)snn1	Cc1c(C(=O)NCC2(O)CCCCC2)snn1	SCHEMBL11541836	['SCHEMBL11541836', 'AKOS014446613', 'Z1258738562', 'N-[(1-hydroxycyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide', 'N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide', 'SCHEMBL11541836', 'N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide', None]	255.104148	1.1620999999999997	negative	enamdisc	pluskal_enamine_5007_B9_id
LMWSIZBOWZMETR-UHFFFAOYSA-N	LMWSIZBOWZMETR	O=C(C(c1ccccc1)n1cccn1)N1CCC(N2CCNCC2)C1	O=C(C(c1ccccc1)n1cccn1)N1CCC(N2CCNCC2)C1	Z2439244810	['Z2439244810', '2-phenyl-1-[3-(piperazin-1-yl)pyrrolidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one', 'Z2439244810', '2-phenyl-1-[3-(piperazin-1-yl)pyrrolidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one', None]	339.20591	0.9238899999999994	positive	enamdisc	pluskal_enamine_5007_B9_id
KEKXLNXMYLKJTL-UHFFFAOYSA-N	KEKXLNXMYLKJTL	COC(=O)c1c(NC(=O)c2cc(Cl)c(F)cc2)cn[nH]1	COC(=O)c1c(NC(=O)c2cc(Cl)c(F)cc2)cn[nH]1	Z1952964032	['Z1952964032', 'methyl 4-(3-chloro-4-fluorobenzamido)-1H-pyrazole-3-carboxylate', 'Z1952964032', 'methyl 4-(3-chloro-4-fluorobenzamido)-1H-pyrazole-3-carboxylate', None]	297.031647	1.7510699999999997	negative	enamdisc	pluskal_enamine_5007_B9_id
FQMOLMJGJBZXNF-UHFFFAOYSA-N	FQMOLMJGJBZXNF	O=C(c1cc2c(cccn2)o1)N1CCCC(N2CCCC2=O)C1	O=C(c1cc2c(cccn2)o1)N1CCCC(N2CCCC2=O)C1	AKOS034090896	['AKOS034090896', 'Z2953794047', '1-[1-(Furo[3,2-b]pyridine-2-carbonyl)piperidin-3-yl]pyrrolidin-2-one', '1-(1-{furo[3,2-b]pyridine-2-carbonyl}piperidin-3-yl)pyrrolidin-2-one', 'AKOS034090896', '1-(1-{furo[3,2-b]pyridine-2-carbonyl}piperidin-3-yl)pyrrolidin-2-one', None]	313.142641	1.57167	positive	enamdisc	pluskal_enamine_5007_B9_id
FTPRALFDTVTOCI-UHFFFAOYSA-N	FTPRALFDTVTOCI	CC1(C)CCc2c(cc(C(=O)NCc3cnc(N4CCCC4)cc3)c(=O)[nH]2)C1	CC1(C)CCc2c(cc(C(=O)NCc3cnc(N4CCCC4)cc3)c(=O)[nH]2)C1	Z1481315589	['Z1481315589', '6,6-dimethyl-2-oxo-N-{[6-(pyrrolidin-1-yl)pyridin-3-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide', 'Z1481315589', '6,6-dimethyl-2-oxo-N-{[6-(pyrrolidin-1-yl)pyridin-3-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide', None]	380.221226	3.1154400000000013	both	enamdisc	pluskal_enamine_5007_B9_id
UTVMFOSFBZBEEF-UHFFFAOYSA-N	UTVMFOSFBZBEEF	O=C(Nc1ccc(-c2nc3c(cncc3)[nH]2)cc1)c1cc(Cl)cs1	O=C(Nc1ccc(-c2nc3c(cncc3)[nH]2)cc1)c1cc(Cl)cs1	4-chloro-N-(4-{3H-imidazo[4,5-c]pyridin-2-yl}phenyl)thiophene-2-carboxamide	['4-chloro-N-(4-{3H-imidazo[4,5-c]pyridin-2-yl}phenyl)thiophene-2-carboxamide']	354.03421	3.348340000000001	both	enamdisc	pluskal_enamine_5007_B9_id
LVYCSYABLVLESV-UHFFFAOYSA-N	LVYCSYABLVLESV	O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F	O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F	Z1590739125	['Z1590739125', 'N-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(trifluoromethoxy)benzamide', 'Z1590739125', 'N-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(trifluoromethoxy)benzamide', None]	326.09906	1.86977	positive	enamdisc	pluskal_enamine_5007_B9_id
XQMAUHJHDZVMFT-UHFFFAOYSA-N	XQMAUHJHDZVMFT	CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1	CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1	6-({methyl[(oxolan-3-yl)methyl]carbamoyl}amino)pyridine-2-carboxamide	['6-({methyl[(oxolan-3-yl)methyl]carbamoyl}amino)pyridine-2-carboxamide']	278.13789	0.2453799999999996	both	enamdisc	pluskal_enamine_5007_B9_id
FKSCQOXPOSSZPR-UHFFFAOYSA-N	FKSCQOXPOSSZPR	CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1	CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1	AKOS034083403	['AKOS034083403', '4-[1-(3-Phenoxyanilino)ethyl]oxan-4-ol', 'Z2936885323', '4-{1-[(3-phenoxyphenyl)amino]ethyl}oxan-4-ol', 'AKOS034083403', '4-{1-[(3-phenoxyphenyl)amino]ethyl}oxan-4-ol', None]	313.167794	2.5153700000000008	positive	enamdisc	pluskal_enamine_5007_B10_id
DPVRVZFCJFIVRP-UHFFFAOYSA-N	DPVRVZFCJFIVRP	COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1	COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1	Z1224477042	['Z1224477042', '1-{[(3-chloro-4-methoxyphenyl)carbamoyl]methyl}-2-methylpyrrolidine-2-carboxylic acid', 'Z1224477042', '1-{[(3-chloro-4-methoxyphenyl)carbamoyl]methyl}-2-methylpyrrolidine-2-carboxylic acid', None]	326.103335	1.3831799999999996	both	enamdisc	pluskal_enamine_5007_B10_id
DDGLRGKNKYDQIE-UHFFFAOYSA-N	DDGLRGKNKYDQIE	CCNC(=O)N1CCN(C(=O)c2cc(O)cnc2)CC1	CCNC(=O)N1CCN(C(=O)c2cc(O)cnc2)CC1	AKOS013173586	"['AKOS013173586' 'Z1162460090'
 'N-ethyl-4-(5-hydroxypyridine-3-carbonyl)piperazine-1-carboxamide']"	278.13789	-0.2426199999999998	both	enamdisc	pluskal_enamine_5007_B10_id
SSSHKEQGNYNSEW-UHFFFAOYSA-N	SSSHKEQGNYNSEW	CNc1nc2ccccc2c(C(=O)N2CCCC2)c1	CNc1nc2ccccc2c(C(=O)N2CCCC2)c1	AKOS011451603	['AKOS011451603', '[2-(methylamino)quinolin-4-yl]-pyrrolidin-1-ylmethanone', 'Z960168438', 'N-methyl-4-(pyrrolidine-1-carbonyl)quinolin-2-amine', 'AKOS011451603', 'N-methyl-4-(pyrrolidine-1-carbonyl)quinolin-2-amine', None]	255.137162	1.64876	positive	enamdisc	pluskal_enamine_5007_B10_id
FXIJEDVTBHYQIG-UHFFFAOYSA-N	FXIJEDVTBHYQIG	CC(=O)N1CC(C(=O)Nc2ncc(C3(O)COC3)s2)C1	CC(=O)N1CC(C(=O)Nc2ncc(C3(O)COC3)s2)C1	Z3584449803	['Z3584449803', '1-acetyl-N-[5-(3-hydroxyoxetan-3-yl)-1,3-thiazol-2-yl]azetidine-3-carboxamide', 'Z3584449803', '1-acetyl-N-[5-(3-hydroxyoxetan-3-yl)-1,3-thiazol-2-yl]azetidine-3-carboxamide', None]	297.078327	-0.6576200000000001	both	enamdisc	pluskal_enamine_5007_B10_id
GWSUMBHRGHVNQW-SYMSYNOKSA-N	GWSUMBHRGHVNQW	CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)C3COCC32)C2COCC21	CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21	AKOS032068837	['AKOS032068837', 'Z2299252900', '2-{2-[(3aRS&,6aSR&)-3,3-dimethyl-hexahydro-1H-furo[3,4-b]pyrrol-1-yl]-2-oxoethoxy}-1-[(3aRS,6aSR)-3,3-dimethyl-hexahydro-1H-furo[3,4-b]pyrrol-1-yl]ethan-1-one', 'AKOS032068837', '2-{2-[(3aRS&,6aSR&)-3,3-dimethyl-hexahydro-1H-furo[3,4-b]pyrrol-1-yl]-2-oxoethoxy}-1-[(3aRS,6aSR)-3,3-dimethyl-hexahydro-1H-furo[3,4-b]pyrrol-1-yl]ethan-1-one', None]	380.231122	0.769800000000002	positive	enamdisc	pluskal_enamine_5007_B10_id
CGUWUSIUUJKNHB-UHFFFAOYSA-N	CGUWUSIUUJKNHB	CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1	CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1	3-[3-(dimethylamino)benzenesulfonamido]-3-(thiophen-2-yl)propanoic acid	['3-[3-(dimethylamino)benzenesulfonamido]-3-(thiophen-2-yl)propanoic acid']	354.070799	1.76507	both	enamdisc	pluskal_enamine_5007_B10_id
PUVHNNNUPOZHGO-UHFFFAOYSA-N	PUVHNNNUPOZHGO	O=C(O)c1cc(NS(=O)(=O)N2CCC2)c(OC(F)(F)F)cc1	O=C(O)c1cc(NS(=O)(=O)N2CCC2)c(OC(F)(F)F)cc1	Z2067559175	['Z2067559175', '3-[(azetidine-1-sulfonyl)amino]-4-(trifluoromethoxy)benzoic acid', 'Z2067559175', '3-[(azetidine-1-sulfonyl)amino]-4-(trifluoromethoxy)benzoic acid', None]	340.034077	0.74807	negative	enamdisc	pluskal_enamine_5007_B10_id
MEGMUZVGQGUIBT-UHFFFAOYSA-N	MEGMUZVGQGUIBT	CC(C)(C)c1nsc(NCC2(O)CCCC2)n1	CC(C)(C)c1nsc(NCC2(O)CCCC2)n1	AKOS014609126	['AKOS014609126', '1-{[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl}cyclopentan-1-ol', 'AKOS014609126', '1-{[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl}cyclopentan-1-ol', None]	255.140533	2.11728	both	enamdisc	pluskal_enamine_5007_B11_id
WXZNTENEIGSMND-UHFFFAOYSA-N	WXZNTENEIGSMND	Cc1cc(C)c(NC(=O)N2CCCC2c2cc(C)no2)c(C)c1	Cc1cc(C)c(NC(=O)N2CCCC2c2cc(C)no2)c(C)c1	Z594307580	['Z594307580', '2-(3-methyl-1,2-oxazol-5-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide', 'Z594307580', '2-(3-methyl-1,2-oxazol-5-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide', None]	313.179027	3.623120000000003	positive	enamdisc	pluskal_enamine_5007_B11_id
RLVXJWZHTKDYMX-UHFFFAOYSA-N	RLVXJWZHTKDYMX	COc1c(S(=O)(=O)N2CC(O)(C3CC3)C2)cc(C)cc1	COc1c(S(=O)(=O)N2CC(O)(C3CC3)C2)cc(C)cc1	AKOS015277491	['AKOS015277491', 'Z1268694992', '3-cyclopropyl-1-(2-methoxy-5-methylbenzenesulfonyl)azetidin-3-ol', 'AKOS015277491', '3-cyclopropyl-1-(2-methoxy-5-methylbenzenesulfonyl)azetidin-3-ol', None]	297.103479	0.5238899999999995	both	enamdisc	pluskal_enamine_5007_B11_id
WPVBTPFSGSHAAR-UHFFFAOYSA-N	WPVBTPFSGSHAAR	O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1	O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1	Z1713734501	['Z1713734501', '3-{[(4-chlorophenyl)methyl](morpholine-4-carbonyl)amino}propanoic acid', 'Z1713734501', '3-{[(4-chlorophenyl)methyl](morpholine-4-carbonyl)amino}propanoic acid', None]	326.103335	2.01419	both	enamdisc	pluskal_enamine_5007_B11_id
RVWVTEYHEGEXRK-UHFFFAOYSA-N	RVWVTEYHEGEXRK	CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cc(Cl)ccc3)cn2)CC1	CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cc(Cl)ccc3)cn2)CC1	Z2230039265	['Z2230039265', '1-[1-(3-chlorophenyl)-1H-imidazole-4-carbonyl]-4-(methanesulfonylmethyl)piperidine', 'Z2230039265', '1-[1-(3-chlorophenyl)-1H-imidazole-4-carbonyl]-4-(methanesulfonylmethyl)piperidine', None]	381.09139	2.1777800000000003	positive	enamdisc	pluskal_enamine_5007_B11_id
LCJSQXZYOJZFBJ-UHFFFAOYSA-N	LCJSQXZYOJZFBJ	Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1	Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1	AKOS034804219	['AKOS034804219', 'Z1974470539', '2-methyl-N-[(1r,3r)-3-(4-chlorophenyl)cyclobutyl]-3H-imidazo[4,5-b]pyridine-7-carboxamide', 'AKOS034804219', '2-methyl-N-[(1r,3r)-3-(4-chlorophenyl)cyclobutyl]-3H-imidazo[4,5-b]pyridine-7-carboxamide', None]	340.109089	3.003170000000001	both	enamdisc	pluskal_enamine_5007_B11_id
OGNZMXRMAXROIM-UHFFFAOYSA-N	OGNZMXRMAXROIM	CC1=CCN(C(=O)c2c(C(F)(F)F)n(-c3ccc(F)cc3)nn2)CC1	CC1=CCN(C(=O)c2c(C(F)(F)F)n(-c3ccc(F)cc3)nn2)CC1	Z1518038350	['Z1518038350', '1-[1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carbonyl]-4-methyl-1,2,3,6-tetrahydropyridine', 'Z1518038350', '1-[1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carbonyl]-4-methyl-1,2,3,6-tetrahydropyridine', None]	354.110374	2.9179700000000013	positive	enamdisc	pluskal_enamine_5007_B11_id
AGDFFRBWHBSWHS-UHFFFAOYSA-N	AGDFFRBWHBSWHS	CCOC(=O)C(C)NC(=O)C1CCCC1CN	CCOC(=O)C(C)NC(=O)C1CCCC1CN	AKOS015235003	['AKOS015235003', 'ethyl 2-{[2-(aminomethyl)cyclopentyl]formamido}propanoate hydrochloride', 'AKOS015235003', 'ethyl 2-{[2-(aminomethyl)cyclopentyl]formamido}propanoate hydrochloride', None]	242.163043	0.429200000000001	positive	enamdisc	pluskal_enamine_5007_B11_id
CJTXLTXJGHCROR-UHFFFAOYSA-N	CJTXLTXJGHCROR	Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1	Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1	Z2173290064	['Z2173290064', 'N-(4-methylphenyl)-4-[2-(trifluoromethyl)furan-3-carbonyl]piperazine-1-carboxamide', 'Z2173290064', 'N-(4-methylphenyl)-4-[2-(trifluoromethyl)furan-3-carbonyl]piperazine-1-carboxamide', None]	381.130026	3.051980000000001	both	enamdisc	pluskal_enamine_5007_B12_id
DORUUZKURYFQHB-ZFWWWQNUSA-N	DORUUZKURYFQHB	Cc1cc(C)c2ccnc(N3CC(O)C(CC(N)=O)C3)c2c1C	Cc1cc(C)c2ccnc(N3C[C@H](CC(N)=O)[C@@H](O)C3)c2c1C	rac-2-[(3R,4S)-4-hydroxy-1-(5,7,8-trimethylisoquinolin-1-yl)pyrrolidin-3-yl]acetamide	['rac-2-[(3R,4S)-4-hydroxy-1-(5,7,8-trimethylisoquinolin-1-yl)pyrrolidin-3-yl]acetamide']	313.179027	0.8594000000000002	positive	enamdisc	pluskal_enamine_5007_B12_id
GOABUEOOEIZQJM-GXTWGEPZSA-N	GOABUEOOEIZQJM	O=C(NCc1nccn1CC(F)(F)F)NC1c2ccccc2CC1O	O=C(NCc1nccn1CC(F)(F)F)N[C@@H]1c2ccccc2C[C@@H]1O	Z1089186160	['Z1089186160', '3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-{[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methyl}urea', 'Z1089186160', '3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-{[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methyl}urea', None]	354.13036	1.73877	both	enamdisc	pluskal_enamine_5007_B12_id
YOPNZVNPWQHZKD-UHFFFAOYSA-N	YOPNZVNPWQHZKD	COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1	COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1	AKOS000768635	['AKOS000768635', 'Z391951376', 'N-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide', 'AKOS000768635', 'N-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide', None]	326.117904	1.8332699999999995	positive	enamdisc	pluskal_enamine_5007_B12_id
POAUKTXHRFQSCA-UHFFFAOYSA-N	POAUKTXHRFQSCA	Cc1c(NC(=O)N2CCOCC2)cc(-c2cnccc2)cc1	Cc1c(NC(=O)N2CCOCC2)cc(-c2cnccc2)cc1	AKOS033690850	['AKOS033690850', 'Z1955993270', 'N-[2-methyl-5-(pyridin-3-yl)phenyl]morpholine-4-carboxamide', 'AKOS033690850', 'N-[2-methyl-5-(pyridin-3-yl)phenyl]morpholine-4-carboxamide', None]	297.147727	2.10578	both	enamdisc	pluskal_enamine_5007_B12_id
QMQAXJRSUOTVOP-UHFFFAOYSA-N	QMQAXJRSUOTVOP	Cc1c(C(=O)NC2CCOC2C2CC2)oc(C(C)C)n1	Cc1c(C(=O)NC2CCOC2C2CC2)oc(C(C)C)n1	AKOS031908549	['AKOS031908549', 'N-(2-cyclopropyloxolan-3-yl)-4-methyl-2-(propan-2-yl)-1,3-oxazole-5-carboxamide', 'AKOS031908549', 'N-(2-cyclopropyloxolan-3-yl)-4-methyl-2-(propan-2-yl)-1,3-oxazole-5-carboxamide', None]	278.163043	2.23959	positive	enamdisc	pluskal_enamine_5007_B12_id
QZQSIZWCJCIOIT-UHFFFAOYSA-N	QZQSIZWCJCIOIT	Cc1nc(C2CCCCN2C(=O)c2cnc3ccc(F)cc3c2)no1	Cc1nc(C2CCCCN2C(=O)c2cnc3ccc(F)cc3c2)no1	AKOS033400614	['AKOS033400614', '6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]quinoline', 'AKOS033400614', '6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]quinoline', None]	340.133554	2.8401700000000014	positive	enamdisc	pluskal_enamine_5007_B12_id
RTVQDVQCMPHRJU-UHFFFAOYSA-N	RTVQDVQCMPHRJU	CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1	CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1	AKOS000141370	['AKOS000141370', 'Z239873672', '2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid', '2-[2-(3,3-dimethylbutanamido)-1,3-thiazol-4-yl]acetic acid', 'AKOS000141370', '2-[2-(3,3-dimethylbutanamido)-1,3-thiazol-4-yl]acetic acid', None]	256.088163	1.70958	both	enamdisc	pluskal_enamine_5007_B12_id
DHDWZBPDNSOEAC-UHFFFAOYSA-N	DHDWZBPDNSOEAC	Cc1nn(C)c(C(=O)NCCc2csc(-c3ccccc3)n2)c1	Cc1nn(C)c(C(=O)NCCc2csc(-c3ccccc3)n2)c1	Z1376327585	['Z1376327585', '1,3-dimethyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide', 'Z1376327585', '1,3-dimethyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide', None]	326.120132	2.28037	positive	enamdisc	pluskal_enamine_5007_B13_id
MPZABVFTICTQJI-UHFFFAOYSA-N	MPZABVFTICTQJI	CCn1nc(C)c(C(=O)NC2COc3c2ccc(C)c3C)c1C	CCn1nc(C)c(C(=O)NC2COc3c2ccc(C)c3C)c1C	Z1098647678	['Z1098647678', 'N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-ethyl-3,5-dimethylpyrazole-4-carboxamide', 'N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide', 'Z1098647678', 'N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide', None]	313.179027	2.20951	positive	enamdisc	pluskal_enamine_5007_B13_id
DYFRVVYYUVJLHC-UHFFFAOYSA-N	DYFRVVYYUVJLHC	CCC(C)NC(=O)C1CCNCC1	CCC(C)NC(=O)C1CCNCC1	N-(Sec-butyl)piperidine-4-carboxamide	"['N-(Sec-butyl)piperidine-4-carboxamide' '884497-62-5'
 'N-butan-2-ylpiperidine-4-carboxamide'
 'N-(BUTAN-2-YL)PIPERIDINE-4-CARBOXAMIDE' 'SCHEMBL13746392'
 'AKOS000166088' 'CS-0296241' 'EN300-878841' 'G54659'
 'N-(sec-butyl)-4-piperidinecarboxamide dihydrochloride' '1609400-92-1'
 'N-butan-2-ylpiperidine-4-carboxamide;dihydrochloride' 'MFCD26959370'
 'BS-41210' 'N-(sec-Butyl)-4-piperidinecarboxamide diHCl' 'G29827'
 'EN300-7352567' 'N-(sec-butyl)-4-piperidinecarboxamidedihydrochloride'
 'N-(sec-Butyl)piperidine-4-carboxamide dihydrochloride'
 'N-(butan-2-yl)piperidine-4-carboxamide dihydrochloride' 'Z3300708627']"	184.157563	0.9006999999999997	positive	enamdisc	pluskal_enamine_5007_B13_id
DDWTYTFZGTZLAH-UHFFFAOYSA-N	DDWTYTFZGTZLAH	Cc1cc(C(=O)NCC2CCCn3cc(C)nc23)c(C)cc1	Cc1cc(C(=O)NCC2CCCn3cc(C)nc23)c(C)cc1	Z1499346522	['Z1499346522', '2,5-dimethyl-N-({2-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridin-8-yl}methyl)benzamide', 'Z1499346522', '2,5-dimethyl-N-({2-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridin-8-yl}methyl)benzamide', None]	297.184112	2.842210000000001	positive	enamdisc	pluskal_enamine_5007_B13_id
JWVRRSVRUGOWAX-UHFFFAOYSA-N	JWVRRSVRUGOWAX	CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1	CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1	AKOS033968460	['AKOS033968460', 'Z2656430366', '2-[1-[[1-(Dimethylcarbamoyl)piperidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid', '2-(1-{[1-(dimethylcarbamoyl)piperidin-4-yl]formamido}ethyl)-1,3-thiazole-5-carboxylic acid', 'AKOS033968460', '2-(1-{[1-(dimethylcarbamoyl)piperidin-4-yl]formamido}ethyl)-1,3-thiazole-5-carboxylic acid', None]	354.136176	1.30268	both	enamdisc	pluskal_enamine_5007_B13_id
AYUVKDGMAHKRNS-UHFFFAOYSA-N	AYUVKDGMAHKRNS	O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1n[nH]c2c1CCC2	O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1n[nH]c2c1CCC2	Z1001827796	['Z1001827796', 'N-{2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', 'Z1001827796', 'N-{2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', None]	340.133554	2.06614	both	enamdisc	pluskal_enamine_5007_B13_id
GZOLCXRSBZOECQ-NEPJUHHUSA-N	GZOLCXRSBZOECQ	COCC1(c2noc(C3CC3C3CC3)n2)CCOCC1	COCC1(c2noc([C@H]3C[C@@H]3C3CC3)n2)CCOCC1	AKOS031930776	"['AKOS031930776', 'Z2222337460', ""5-[(1R,2S)-[1,1'-bi(cyclopropane)]-2-yl]-3-[4-(methoxymethyl)oxan-4-yl]-1,2,4-oxadiazole"", 'AKOS031930776', ""5-[(1R,2S)-[1,1'-bi(cyclopropane)]-2-yl]-3-[4-(methoxymethyl)oxan-4-yl]-1,2,4-oxadiazole"", None]"	278.163043	2.16828	positive	enamdisc	pluskal_enamine_5007_B13_id
MLMQTBXCEPWGGK-UHFFFAOYSA-N	MLMQTBXCEPWGGK	O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1	O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1	AKOS033395916	['AKOS033395916', '5-(morpholin-4-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3-carboxamide', 'AKOS033395916', '5-(morpholin-4-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3-carboxamide', None]	381.130026	1.7943600000000002	both	enamdisc	pluskal_enamine_5007_B13_id
FURAYTSIZYBAHM-UHFFFAOYSA-N	FURAYTSIZYBAHM	CC1(C2CC2)NC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O	CC1(C2CC2)NC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O	Z1868695886	['Z1868695886', '5-cyclopropyl-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione', 'Z1868695886', '5-cyclopropyl-3-(3,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione', None]	298.027583	2.837690000000001	negative	enamdisc	pluskal_enamine_5007_B14_id
RNYHRRHJQWTQDE-UHFFFAOYSA-N	RNYHRRHJQWTQDE	O=C1CCCC(CC(=O)N2CCc3c(C2)c(C(F)(F)F)ccc3)N1	O=C1CCCC(CC(=O)N2CCc3c(C2)c(C(F)(F)F)ccc3)N1	Z2720183261	['Z2720183261', '6-{2-oxo-2-[8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethyl}piperidin-2-one', 'Z2720183261', '6-{2-oxo-2-[8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethyl}piperidin-2-one', None]	340.139863	2.48477	positive	enamdisc	pluskal_enamine_5007_B14_id
LWATVICNLYNUNG-UHFFFAOYSA-N	LWATVICNLYNUNG	NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21	NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21	Z1527420849	['Z1527420849', '1-[(1-phenyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide', 'Z1527420849', '1-[(1-phenyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide', None]	382.109961	1.30686	both	enamdisc	pluskal_enamine_5007_B14_id
RBQYDZBBLUJOQW-UHFFFAOYSA-N	RBQYDZBBLUJOQW	Cc1c(Cn2cc(C(C)(C)NS(C)(=O)=O)nn2)ccc(F)c1	Cc1c(Cn2cc(C(C)(C)NS(C)(=O)=O)nn2)ccc(F)c1	Z2846478897	['Z2846478897', 'N-(2-{1-[(4-fluoro-2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-yl)methanesulfonamide', 'Z2846478897', 'N-(2-{1-[(4-fluoro-2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-yl)methanesulfonamide', None]	326.121275	1.3940899999999996	both	enamdisc	pluskal_enamine_5007_B14_id
VUMHQOFOGYHRMQ-UHFFFAOYSA-N	VUMHQOFOGYHRMQ	Cc1cc2c(cc1NC(=O)C1CC1)c(C)cc(=O)[nH]2	Cc1cc2c(cc1NC(=O)C1CC1)c(C)cc(=O)[nH]2	Z2662697632	['Z2662697632', 'N-(2-hydroxy-4,7-dimethylquinolin-6-yl)cyclopropanecarboxamide', 'Z2662697632', 'N-(2-hydroxy-4,7-dimethylquinolin-6-yl)cyclopropanecarboxamide', None]	256.121178	2.47488	both	enamdisc	pluskal_enamine_5007_B14_id
COYZPQRYAHYTGW-UHFFFAOYSA-N	COYZPQRYAHYTGW	CC(NC(=O)c1cn2ccccc2c1)C(=O)N1CCCCC1C	CC(NC(=O)c1cn2ccccc2c1)C(=O)N1CCCCC1C	Z1230241495	['Z1230241495', 'N-[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]indolizine-2-carboxamide', 'Z1230241495', 'N-[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]indolizine-2-carboxamide', None]	313.179027	2.18968	positive	enamdisc	pluskal_enamine_5007_B14_id
BEEDGDQFOZQNIH-UHFFFAOYSA-N	BEEDGDQFOZQNIH	CS(=O)(=O)N1CCCCC1C(=O)N1CCC(F)(c2ccccc2)C1	CS(=O)(=O)N1CCCCC1C(=O)N1CCC(F)(c2ccccc2)C1	Z2012230095	['Z2012230095', '2-(3-fluoro-3-phenylpyrrolidine-1-carbonyl)-1-methanesulfonylpiperidine', 'Z2012230095', '2-(3-fluoro-3-phenylpyrrolidine-1-carbonyl)-1-methanesulfonylpiperidine', None]	354.141342	1.84309	positive	enamdisc	pluskal_enamine_5007_B14_id
UCMOBEYKUSJBHP-UHFFFAOYSA-N	UCMOBEYKUSJBHP	Cc1noc2c1cc(C(=O)NCC(C)(O)C(=O)O)cn2	Cc1noc2c1cc(C(=O)NCC(C)(O)C(=O)O)cn2	AKOS015516313	['AKOS015516313', 'Z1270411769', '2-hydroxy-2-methyl-3-({3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}formamido)propanoic acid', 'AKOS015516313', '2-hydroxy-2-methyl-3-({3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}formamido)propanoic acid', None]	279.085521	-0.4412200000000001	negative	enamdisc	pluskal_enamine_5007_B14_id
BYDYUXQSZYLZKQ-UHFFFAOYSA-N	BYDYUXQSZYLZKQ	Cc1cc(-c2noc(C3(C(F)F)CCCC3)n2)cnc1	Cc1cc(-c2noc(C3(C(F)F)CCCC3)n2)cnc1	Z2156601263	['Z2156601263', '3-{5-[1-(difluoromethyl)cyclopentyl]-1,2,4-oxadiazol-3-yl}-5-methylpyridine', 'Z2156601263', '3-{5-[1-(difluoromethyl)cyclopentyl]-1,2,4-oxadiazol-3-yl}-5-methylpyridine', None]	279.118319	3.027480000000001	positive	enamdisc	pluskal_enamine_5007_B15_id
KISCHRJAVYTEAM-UHFFFAOYSA-N	KISCHRJAVYTEAM	CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1	CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1	Z1250708792	['Z1250708792', 'N-[(1-hydroxycyclobutyl)methyl]-4-methanesulfonamidobenzamide', 'Z1250708792', 'N-[(1-hydroxycyclobutyl)methyl]-4-methanesulfonamidobenzamide', None]	298.098728	0.2675799999999995	both	enamdisc	pluskal_enamine_5007_B15_id
TYSQUUUNYXJRJX-UHFFFAOYSA-N	TYSQUUUNYXJRJX	Cn1ncc(C2CCC2)c1C(=O)Nc1ccncc1	Cn1ncc(C2CCC2)c1C(=O)Nc1ccncc1	4-cyclobutyl-1-methyl-N-(pyridin-4-yl)-1H-pyrazole-5-carboxamide	['4-cyclobutyl-1-methyl-N-(pyridin-4-yl)-1H-pyrazole-5-carboxamide']	256.132411	1.84487	both	enamdisc	pluskal_enamine_5007_B15_id
FVVPBYCOFDWDGX-UHFFFAOYSA-N	FVVPBYCOFDWDGX	Cc1cc(C(=O)NC2CCCOCC2)cc(S(N)(=O)=O)c1C	Cc1cc(C(=O)NC2CCCOCC2)cc(S(N)(=O)=O)c1C	Z1602054109	['Z1602054109' '3,4-dimethyl-N-(oxepan-4-yl)-5-sulfamoylbenzamide']	326.130028	0.9776	both	enamdisc	pluskal_enamine_5007_B15_id
YLRLDPLRBBRDDP-UHFFFAOYSA-N	YLRLDPLRBBRDDP	CCn1nc(C(C)C)cc1C(=O)N1CCc2c(cc(O)cc2)C1	CCn1nc(C(C)C)cc1C(=O)N1CCc2c(cc(O)cc2)C1	Z648616064	['Z648616064', '2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-ol', 'Z648616064', '2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-ol', None]	313.179027	2.24925	positive	enamdisc	pluskal_enamine_5007_B15_id
JPZQCYMMDXZPDZ-UHFFFAOYSA-N	JPZQCYMMDXZPDZ	CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1	CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1	Z1488595306	['Z1488595306', '3-(3-{[cyclohexyl(methyl)sulfamoyl]amino}phenyl)propanoic acid', 'Z1488595306', '3-(3-{[cyclohexyl(methyl)sulfamoyl]amino}phenyl)propanoic acid', None]	340.145678	2.18968	both	enamdisc	pluskal_enamine_5007_B15_id
VLFBBIADHKOSNI-UHFFFAOYSA-N	VLFBBIADHKOSNI	COc1cccc(CC2CCN(C(=O)c3nccnc3C(N)=O)CC2)c1	COc1cccc(CC2CCN(C(=O)c3nccnc3C(N)=O)CC2)c1	AKOS033510932	['AKOS033510932', 'Z1657063797', '3-{4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl}pyrazine-2-carboxamide', 'AKOS033510932', '3-{4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl}pyrazine-2-carboxamide', None]	354.169191	1.0524600000000004	positive	enamdisc	pluskal_enamine_5007_B15_id
FRYJTRPMEIHGDB-UHFFFAOYSA-N	FRYJTRPMEIHGDB	COc1ccccc1CN(CC1CCCO1)C(=O)c1c2oc(=O)[nH]c2ccc1	COc1ccccc1CN(CC1CCCO1)C(=O)c1c2oc(=O)[nH]c2ccc1	Z1497987409	['Z1497987409', 'N-[(2-methoxyphenyl)methyl]-2-oxo-N-[(oxolan-2-yl)methyl]-2,3-dihydro-1,3-benzoxazole-7-carboxamide', 'Z1497987409', 'N-[(2-methoxyphenyl)methyl]-2-oxo-N-[(oxolan-2-yl)methyl]-2,3-dihydro-1,3-benzoxazole-7-carboxamide', None]	382.152872	2.850740000000001	both	enamdisc	pluskal_enamine_5007_B15_id
DTDGBBBLTDDDRG-UHFFFAOYSA-N	DTDGBBBLTDDDRG	CC1CCCc2c1[nH]c(=O)c(-c1noc(C3CC(=O)N(C4CC4)C3)n1)c2	CC1CCCc2c1[nH]c(=O)c(-c1noc(C3CC(=O)N(C4CC4)C3)n1)c2	Z2879222970	['Z2879222970', '3-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one', 'Z2879222970', '3-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one', None]	354.169191	2.698740000000001	positive	enamdisc	pluskal_enamine_5007_B16_id
IIJYCLBAKZGCIJ-UHFFFAOYSA-N	IIJYCLBAKZGCIJ	Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O	Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O	AKOS010236881	['AKOS010236881', '2-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-2-yl}acetic acid', 'AKOS010236881', '2-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-2-yl}acetic acid', None]	279.158292	1.2607099999999998	both	enamdisc	pluskal_enamine_5007_B16_id
MHHZEUVDXMNPQR-UHFFFAOYSA-N	MHHZEUVDXMNPQR	O=C(O)C1CCCCC1C(=O)Nc1cc2ccccc2nc1	O=C(O)C1CCCCC1C(=O)Nc1cc2ccccc2nc1	2305333-90-6	"['2305333-90-6'
 '2-[(3-quinolinylamino)carbonyl]cyclohexanecarboxylic acid'
 '2-[(quinolin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid'
 'AKOS040695380' 'AP-263/43522641'
 '2-(quinolin-3-ylcarbamoyl)cyclohexane-1-carboxylic acid' 'Z432038490']"	298.131742	2.2552700000000003	both	enamdisc	pluskal_enamine_5007_B16_id
NYEGGTZWUMXKRY-UHFFFAOYSA-N	NYEGGTZWUMXKRY	Cn1nc(C(C)(C)C)cc1C(=O)N1CC(CO)c2ccccc21	Cn1nc(C(C)(C)C)cc1C(=O)N1CC(CO)c2ccccc21	Z2231312763	['Z2231312763', '[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)-2,3-dihydro-1H-indol-3-yl]methanol', 'Z2231312763', '[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)-2,3-dihydro-1H-indol-3-yl]methanol', None]	313.179027	1.90916	positive	enamdisc	pluskal_enamine_5007_B16_id
DUXBZVKMCFYWBY-UHFFFAOYSA-N	DUXBZVKMCFYWBY	CC(C)c1ncc(Cl)c(C(=O)NCC(=O)O)n1	CC(C)c1ncc(Cl)c(C(=O)NCC(=O)O)n1	AKOS011366058	['AKOS011366058', '(5-Chloro-2-isopropylpyrimidine-4-carbonyl)glycine', 'Z954615894', '2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]acetic acid', '1456103-81-3', '2-{[5-chloro-2-(propan-2-yl)pyrimidin-4-yl]formamido}acetic acid', 'AKOS011366058', '2-{[5-chloro-2-(propan-2-yl)pyrimidin-4-yl]formamido}acetic acid', None]	257.056719	0.95838	negative	enamdisc	pluskal_enamine_5007_B16_id
MFQJUJZJASGQNO-UHFFFAOYSA-N	MFQJUJZJASGQNO	CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2	CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2	Z382956640	['Z382956640', 'N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide', 'Z382956640', 'N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide', None]	382.189257	2.17134	positive	enamdisc	pluskal_enamine_5007_B16_id
LBFCWHLNHBXDCS-UHFFFAOYSA-N	LBFCWHLNHBXDCS	O=C(c1cnc(OC(F)F)cc1)N1CCOC2(CCCCCC2)C1	O=C(c1cnc(OC(F)F)cc1)N1CCOC2(CCCCCC2)C1	Z2957541619	['Z2957541619', '4-[6-(difluoromethoxy)pyridine-3-carbonyl]-1-oxa-4-azaspiro[5.6]dodecane', 'Z2957541619', '4-[6-(difluoromethoxy)pyridine-3-carbonyl]-1-oxa-4-azaspiro[5.6]dodecane', None]	340.159849	2.731280000000001	positive	enamdisc	pluskal_enamine_5007_B16_id
WYMBRRLYXNFMKJ-UHFFFAOYSA-N	WYMBRRLYXNFMKJ	CN(C)C(=O)c1cc(S(=O)(=O)NC2CCCOCC2)ccc1	CN(C)C(=O)c1cc(S(=O)(=O)NC2CCCOCC2)ccc1	Z1601801153	['Z1601801153', 'N,N-dimethyl-3-[(oxepan-4-yl)sulfamoyl]benzamide', 'Z1601801153', 'N,N-dimethyl-3-[(oxepan-4-yl)sulfamoyl]benzamide', None]	326.130028	1.0730799999999998	both	enamdisc	pluskal_enamine_5007_B16_id
VAHZNHLRIFBFHC-UHFFFAOYSA-N	VAHZNHLRIFBFHC	CCC(=O)NCc1cn(C(C)c2ccc(C(F)(F)F)cc2)nn1	CCC(=O)NCc1cn(C(C)c2ccc(C(F)(F)F)cc2)nn1	Z2846153812	['Z2846153812', 'N-[(1-{1-[4-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]propanamide', 'Z2846153812', 'N-[(1-{1-[4-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]propanamide', None]	326.135446	2.768270000000001	both	enamdisc	pluskal_enamine_5007_B17_id
ZEFFXTHXQQKUQY-RYDUCSDGSA-N	ZEFFXTHXQQKUQY	CC1CC(C(F)F)n2ncc(C(=O)N3CCOC4CCCC43)c2N1	C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1	CHEMBL4930764	['CHEMBL4930764', '(5RS,7RS)-3-[(4aRS&,7aSR&)-octahydrocyclopenta[b][1,4]oxazine-4-carbonyl]-7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine', 'CHEMBL4930764', '(5RS,7RS)-3-[(4aRS&,7aSR&)-octahydrocyclopenta[b][1,4]oxazine-4-carbonyl]-7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine', None]	340.171082	1.85158	positive	enamdisc	pluskal_enamine_5007_B17_id
BEJKKFSVHVNHJC-CZUORRHYSA-N	BEJKKFSVHVNHJC	CCc1nnc(C2CC(O)CN2C(=O)Cn2cc(C)c3ccccc32)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)Cn2cc(C)c3ccccc32)o1	Z1753998232	['Z1753998232', '1-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1H-indol-1-yl)ethan-1-one', 'Z1753998232', '1-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1H-indol-1-yl)ethan-1-one', None]	354.169191	1.6370699999999994	both	enamdisc	pluskal_enamine_5007_B17_id
IFDALCKZBDASRA-UHFFFAOYSA-N	IFDALCKZBDASRA	O=C(O)CCCCNC(=O)c1c(F)ccc(F)c1	O=C(O)CCCCNC(=O)c1c(F)ccc(F)c1	AKOS011309369	['AKOS011309369', '5-[(2,5-difluorobenzoyl)amino]pentanoic acid', 'Z1188066792', '5-[(2,5-difluorophenyl)formamido]pentanoic acid', 'AKOS011309369', '5-[(2,5-difluorophenyl)formamido]pentanoic acid', None]	257.08635	1.89479	both	enamdisc	pluskal_enamine_5007_B17_id
SZRLHSALDTYJHI-UHFFFAOYSA-N	SZRLHSALDTYJHI	O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1	O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1	AKOS034347744	['AKOS034347744', 'Z444135234', 'N-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide', 'N-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide', 'AKOS034347744', 'N-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide', None]	298.179361	1.7371799999999995	both	enamdisc	pluskal_enamine_5007_B17_id
STCKISBTVVVKLT-UHFFFAOYSA-N	STCKISBTVVVKLT	Cc1noc(C)c1CNC(=O)c1ccc(C(=O)O)s1	Cc1noc(C)c1CNC(=O)c1ccc(C(=O)O)s1	AKOS017428231	['AKOS017428231', 'Z827763696', '5-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]thiophene-2-carboxylic acid', '5-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]carbamoyl}thiophene-2-carboxylic acid', 'AKOS017428231', '5-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]carbamoyl}thiophene-2-carboxylic acid', None]	280.051778	1.70759	both	enamdisc	pluskal_enamine_5007_B17_id
NONCLDHINMLTHR-UHFFFAOYSA-N	NONCLDHINMLTHR	COc1ccccc1C1(C(=O)NCc2nnc3CCCCCn32)CCCCC1	COc1ccccc1C1(C(=O)NCc2nnc3CCCCCn32)CCCCC1	Z2217858628	['Z2217858628', '1-(2-methoxyphenyl)-N-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)cyclohexane-1-carboxamide', 'Z2217858628', '1-(2-methoxyphenyl)-N-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)cyclohexane-1-carboxamide', None]	382.236876	2.90486	positive	enamdisc	pluskal_enamine_5007_B17_id
RDRXNNLSEOQZOJ-UHFFFAOYSA-N	RDRXNNLSEOQZOJ	Cn1ncc2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21	Cn1ncc2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21	Z2088850069	['Z2088850069', '1-{1-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine', 'Z2088850069', '1-{1-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine', None]	313.19026	0.9980699999999996	positive	enamdisc	pluskal_enamine_5007_B17_id
PETDINBNYQCVJB-UHFFFAOYSA-N	PETDINBNYQCVJB	O=C(NC1CCN(c2nc3ccccc3[nH]2)CC1)C1CCC1	O=C(NC1CCN(c2nc3ccccc3[nH]2)CC1)C1CCC1	Z1082962242	['Z1082962242', 'N-[1-(1H-1,3-benzodiazol-2-yl)piperidin-4-yl]cyclobutanecarboxamide', 'Z1082962242', 'N-[1-(1H-1,3-benzodiazol-2-yl)piperidin-4-yl]cyclobutanecarboxamide', None]	298.179361	1.6389699999999991	both	enamdisc	pluskal_enamine_5007_B18_id
ZUABKDFEFCJSCL-UHFFFAOYSA-N	ZUABKDFEFCJSCL	O=C(c1ccccc1O)N1CCC(c2ccco2)C1	O=C(c1ccccc1O)N1CCC(c2ccco2)C1	Z1178147070	['Z1178147070', '2-[3-(furan-2-yl)pyrrolidine-1-carbonyl]phenol', 'Z1178147070', '2-[3-(furan-2-yl)pyrrolidine-1-carbonyl]phenol', None]	257.105193	2.04307	positive	enamdisc	pluskal_enamine_5007_B18_id
QVMMUMWZWZJUIO-UHFFFAOYSA-N	QVMMUMWZWZJUIO	O=C1CC(C(=O)N2CC(CO)C2)CN1CC(F)(F)F	O=C1CC(C(=O)N2CC(CO)C2)CN1CC(F)(F)F	AKOS015333839	['AKOS015333839', '4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one', 'AKOS015333839', '4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one', None]	280.103477	-0.1521000000000003	both	enamdisc	pluskal_enamine_5007_B18_id
LLQGIFCKDGJFOH-UHFFFAOYSA-N	LLQGIFCKDGJFOH	Cc1cc(C)c(C2CCN(C(=O)Nc3nn(C)c(C)n3)C2)cc1	Cc1cc(C)c(C2CCN(C(=O)Nc3nn(C)c(C)n3)C2)cc1	N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide	['N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide']	313.19026	2.16231	positive	enamdisc	pluskal_enamine_5007_B18_id
UIRSSXPTNNFSBI-UHFFFAOYSA-N	UIRSSXPTNNFSBI	O=C(OC1CCN(c2ccccc2Cl)C1=O)c1n[nH]c(=O)c2ccccc12	O=C(OC1CCN(c2ccccc2Cl)C1=O)c1n[nH]c(=O)c2ccccc12	Z1179672497	['Z1179672497', '1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl 4-oxo-3,4-dihydrophthalazine-1-carboxylate', 'Z1179672497', '1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl 4-oxo-3,4-dihydrophthalazine-1-carboxylate', None]	383.067284	2.574950000000001	both	enamdisc	pluskal_enamine_5007_B18_id
KITPYQBUURJNJB-UHFFFAOYSA-N	KITPYQBUURJNJB	O=C(C1CCCC2CC21)N1CCC2(C1)CN(c1ncc3COCc3n1)C2	O=C(C1CCCC2CC21)N1CCC2(C1)CN(c1ncc3COCc3n1)C2	Z4521999488	['Z4521999488', '6-{bicyclo[4.1.0]heptane-2-carbonyl}-2-{5H,7H-furo[3,4-d]pyrimidin-2-yl}-2,6-diazaspiro[3.4]octane', 'Z4521999488', '6-{bicyclo[4.1.0]heptane-2-carbonyl}-2-{5H,7H-furo[3,4-d]pyrimidin-2-yl}-2,6-diazaspiro[3.4]octane', None]	354.205576	1.4916699999999998	positive	enamdisc	pluskal_enamine_5007_B18_id
IOYQUIGZULLCKU-UHFFFAOYSA-N	IOYQUIGZULLCKU	O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1	O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1	Z839023718	['Z839023718', '2-[4-(benzyloxy)phenoxy]-1-(1,4-diazepan-1-yl)ethan-1-one', 'Z839023718', '2-[4-(benzyloxy)phenoxy]-1-(1,4-diazepan-1-yl)ethan-1-one', None]	340.178693	1.4867699999999997	positive	enamdisc	pluskal_enamine_5007_B18_id
JUVVQCOJSQOLPX-UHFFFAOYSA-N	JUVVQCOJSQOLPX	CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1	CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1	Z744477632	['Z744477632', 'N-[1-(ethanesulfonyl)piperidin-4-yl]-4-ethylpyrimidine-5-carboxamide', 'Z744477632', 'N-[1-(ethanesulfonyl)piperidin-4-yl]-4-ethylpyrimidine-5-carboxamide', None]	326.141262	0.4734800000000005	both	enamdisc	pluskal_enamine_5007_B18_id
LMRLVLQQNDJKKF-UHFFFAOYSA-N	LMRLVLQQNDJKKF	CCN(CC)S(=O)(=O)c1cc(C)c(OC)cc1	CCN(CC)S(=O)(=O)c1cc(C)c(OC)cc1	N,N-diethyl-4-methoxy-3-methylbenzenesulfonamide	"['N,N-diethyl-4-methoxy-3-methylbenzenesulfonamide'
 'N,N-diethyl-4-methoxy-3-methylbenzene-1-sulfonamide' '1087640-60-5'
 'SCHEMBL13997417' 'AKOS002285668' 'AP-263/41758803' 'Z57839529']"	257.108564	1.40899	positive	enamdisc	pluskal_enamine_5007_B19_id
NJAMVBNTZUXZOX-UHFFFAOYSA-N	NJAMVBNTZUXZOX	O=C(O)CCC1CCCN(C(=O)CCn2cncn2)C1	O=C(O)CCC1CCCN(C(=O)CCn2cncn2)C1	AKOS010976399	['AKOS010976399', 'Z852068270', '3-[1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid', '3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}propanoic acid', 'AKOS010976399', '3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}propanoic acid', None]	280.15354	0.7715999999999996	both	enamdisc	pluskal_enamine_5007_B19_id
INDLBHXJQZKHJP-UHFFFAOYSA-N	INDLBHXJQZKHJP	COc1ccc(Cn2cc(C(=O)N3CCC(N4CCCC4)C3)cn2)cc1	COc1ccc(Cn2cc(C(=O)N3CCC(N4CCCC4)C3)cn2)cc1	Z1167679292	"['Z1167679292', ""1'-{1-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonyl}-1,3'-bipyrrolidine"", 'Z1167679292', ""1'-{1-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonyl}-1,3'-bipyrrolidine"", None]"	354.205576	1.6784699999999992	positive	enamdisc	pluskal_enamine_5007_B19_id
GWPLSJXKNMZTPF-UHFFFAOYSA-N	GWPLSJXKNMZTPF	CON1CCC(C(=O)N2CCOC(C3CCCO3)C2)CC1	CON1CCC(C(=O)N2CCOC(C3CCCO3)C2)CC1	Z2772580114	['Z2772580114', '4-(1-methoxypiperidine-4-carbonyl)-2-(oxolan-2-yl)morpholine', 'Z2772580114', '4-(1-methoxypiperidine-4-carbonyl)-2-(oxolan-2-yl)morpholine', None]	298.189257	0.6662000000000003	positive	enamdisc	pluskal_enamine_5007_B19_id
XIXXXVMKDMLUBE-UHFFFAOYSA-N	XIXXXVMKDMLUBE	O=c1[nH]c(Cc2c3OCOc3ccc2)nc2c1ccc(Cl)c2	O=c1[nH]c(Cc2c3OCOc3ccc2)nc2c1ccc(Cl)c2	Z4662242603	['Z4662242603', '2-[(1,3-dioxaindan-4-yl)methyl]-7-chloro-3,4-dihydroquinazolin-4-one', 'Z4662242603', '2-[(1,3-dioxaindan-4-yl)methyl]-7-chloro-3,4-dihydroquinazolin-4-one', None]	314.04582	2.3332300000000004	both	enamdisc	pluskal_enamine_5007_B19_id
RHDQVTOCBMYRSN-UHFFFAOYSA-N	RHDQVTOCBMYRSN	CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1	CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1	Z862938920	['Z862938920', '5-chloro-N-[1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethyl]-1H-indole-2-carboxamide', '5-chloro-N-{1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethyl}-1H-indole-2-carboxamide', 'Z862938920', '5-chloro-N-{1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethyl}-1H-indole-2-carboxamide', None]	383.103669	3.3504500000000013	both	enamdisc	pluskal_enamine_5007_B19_id
MXHVPRLKFYVZFC-UHFFFAOYSA-N	MXHVPRLKFYVZFC	Cc1cn(C2CCN(C(=O)c3c4[nH]c(=O)[nH]c4ncc3)CC2)nc1	Cc1cn(C2CCN(C(=O)c3c4[nH]c(=O)[nH]c4ncc3)CC2)nc1	Z2892330015	['Z2892330015', '7-[4-(4-methyl-1H-pyrazol-1-yl)piperidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-ol', 'Z2892330015', '7-[4-(4-methyl-1H-pyrazol-1-yl)piperidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-ol', None]	326.149124	1.59547	both	enamdisc	pluskal_enamine_5007_B19_id
QNHZYZJUAMJLJW-FMRBYIFOSA-N	QNHZYZJUAMJLJW	O=C(NC1CC(Cn2ccnc2)CC1O)c1ncc2CCCCc2c1	O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ncc2CCCCc2c1	Z3687063242	['Z3687063242', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide', 'Z3687063242', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-5,6,7,8-tetrahydroisoquinoline-3-carboxamide', None]	340.189926	1.5622699999999992	positive	enamdisc	pluskal_enamine_5007_B19_id
OATLVRSIAPVBSW-UHFFFAOYSA-N	OATLVRSIAPVBSW	CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1	CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1	CHEMBL5008709	['CHEMBL5008709', 'AKOS031255019', 'Z1669505540', '6-methyl-4-[3-(oxolan-3-yl)pyrrolidine-1-carbonyl]piperidin-2-one', 'CHEMBL5008709', '6-methyl-4-[3-(oxolan-3-yl)pyrrolidine-1-carbonyl]piperidin-2-one', None]	280.178693	0.7861	positive	enamdisc	pluskal_enamine_5007_B20_id
GGMDAFMMMQFRMI-UHFFFAOYSA-N	GGMDAFMMMQFRMI	CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C	CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C	Z1417124018	['Z1417124018', 'N-{[1-phenyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methyl}acetamide', 'Z1417124018', 'N-{[1-phenyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methyl}acetamide', None]	257.152812	2.33237	positive	enamdisc	pluskal_enamine_5007_B20_id
DDXCQIGUDGMUMK-UHFFFAOYSA-N	DDXCQIGUDGMUMK	Cc1ncncc1C(=O)N1CCN(c2c(C(N)=O)cccn2)CC1	Cc1ncncc1C(=O)N1CCN(c2c(C(N)=O)cccn2)CC1	Z999727938	"['Z999727938'
 '2-[4-(4-Methylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carboxamide']"	326.149124	-0.3034199999999989	both	enamdisc	pluskal_enamine_5007_B20_id
YXBKOYPPFANGME-UHFFFAOYSA-N	YXBKOYPPFANGME	CC1(C)CCCN(C(=O)NCCC2(O)CCOCC2)CC1	CC1(C)CCCN(C(=O)NCCC2(O)CCOCC2)CC1	Z2126509213	['Z2126509213', 'N-[2-(4-hydroxyoxan-4-yl)ethyl]-4,4-dimethylazepane-1-carboxamide', 'Z2126509213', 'N-[2-(4-hydroxyoxan-4-yl)ethyl]-4,4-dimethylazepane-1-carboxamide', None]	298.225643	2.1397000000000004	both	enamdisc	pluskal_enamine_5007_B20_id
FVWMIJHNYHNNHY-UHFFFAOYSA-N	FVWMIJHNYHNNHY	Cn1ccc(NC(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2)n1	Cn1ccc(NC(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2)n1	N-(1-methyl-1H-pyrazol-3-yl)-2-nitro-4-(trifluoromethyl)benzamide	['N-(1-methyl-1H-pyrazol-3-yl)-2-nitro-4-(trifluoromethyl)benzamide']	314.062675	1.72876	both	enamdisc	pluskal_enamine_5007_B20_id
UKARAXVJVSECNI-UHFFFAOYSA-N	UKARAXVJVSECNI	O=C(NC1(c2ccc(F)cc2)CCOCC1)c1nn(-c2ccccc2F)cc1	O=C(NC1(c2ccc(F)cc2)CCOCC1)c1nn(-c2ccccc2F)cc1	Z1147947289	['Z1147947289', '1-(2-fluorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-1H-pyrazole-3-carboxamide', 'Z1147947289', '1-(2-fluorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-1H-pyrazole-3-carboxamide', None]	383.144533	3.2867700000000024	positive	enamdisc	pluskal_enamine_5007_B20_id
FJJXIXYKWOPANY-UHFFFAOYSA-N	FJJXIXYKWOPANY	CN(C(=O)CCC(F)(F)F)C1CS(=O)(=O)c2c1cc(Cl)cc2	CN(C(=O)CCC(F)(F)F)C1CS(=O)(=O)c2c1cc(Cl)cc2	Z1493432589	['Z1493432589', 'N-(5-chloro-1,1-dioxo-2,3-dihydro-1lambda6-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutanamide', 'Z1493432589', 'N-(5-chloro-1,1-dioxo-2,3-dihydro-1lambda6-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutanamide', None]	355.025677	2.806580000000001	negative	enamdisc	pluskal_enamine_5007_B20_id
UGLMWNGVHVLPRO-ZWKOTPCHSA-N	UGLMWNGVHVLPRO	CCN1CCC2OCCN(C(=O)c3ccccc3-n3cccn3)C2C1	CCN1CC[C@H]2OCCN(C(=O)c3ccccc3-n3cccn3)[C@H]2C1	Z2231553339	['Z2231553339', '1-{2-[(4aS,8aR)-6-ethyl-octahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenyl}-1H-pyrazole', 'Z2231553339', '1-{2-[(4aS,8aR)-6-ethyl-octahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenyl}-1H-pyrazole', None]	340.189926	1.5627799999999996	positive	enamdisc	pluskal_enamine_5007_B20_id
MMEXMBXIPUNECU-UHFFFAOYSA-N	MMEXMBXIPUNECU	Cc1ccc(S(=O)(=O)NC(=O)c2nn(-c3ccccc3)c(C)c2)cc1	Cc1ccc(S(=O)(=O)NC(=O)c2nn(-c3ccccc3)c(C)c2)cc1	Z611236984	['Z611236984', '5-methyl-N-(4-methylbenzenesulfonyl)-1-phenyl-1H-pyrazole-3-carboxamide', 'Z611236984', '5-methyl-N-(4-methylbenzenesulfonyl)-1-phenyl-1H-pyrazole-3-carboxamide', None]	355.099062	2.14569	both	enamdisc	pluskal_enamine_5007_B21_id
AZFZECOQPPLNHX-UHFFFAOYSA-N	AZFZECOQPPLNHX	CN(C)c1c(C(=O)N2CC(O)C2)cc(Br)cn1	CN(C)c1c(C(=O)N2CC(O)C2)cc(Br)cn1	Z1413220651	['Z1413220651', '1-[5-bromo-2-(dimethylamino)pyridine-3-carbonyl]azetidin-3-ol', 'Z1413220651', '1-[5-bromo-2-(dimethylamino)pyridine-3-carbonyl]azetidin-3-ol', None]	299.026939	0.2914799999999998	both	enamdisc	pluskal_enamine_5007_B21_id
VZHHPLYLTLSQKI-UHFFFAOYSA-N	VZHHPLYLTLSQKI	Cc1c(C(=O)N2CCCCC2C(=O)N2CCOCC2)oc(-c2ccccc2)n1	Cc1c(C(=O)N2CCCCC2C(=O)N2CCOCC2)oc(-c2ccccc2)n1	Z1314258931	['Z1314258931', '4-[1-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)piperidine-2-carbonyl]morpholine', 'Z1314258931', '4-[1-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)piperidine-2-carbonyl]morpholine', None]	383.184506	2.01408	positive	enamdisc	pluskal_enamine_5007_B21_id
FVIQZKQSCYNWTN-UHFFFAOYSA-N	FVIQZKQSCYNWTN	Cc1c2[nH]c(C(=O)N3Cc4c(C3)n(C)nc4)cc2cc(Cl)c1	Cc1c2[nH]c(C(=O)N3Cc4c(C3)n(C)nc4)cc2cc(Cl)c1	Z2691186745	['Z2691186745', '5-chloro-7-methyl-2-{1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1H-indole', 'Z2691186745', '5-chloro-7-methyl-2-{1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1H-indole', None]	314.093439	2.3719600000000005	both	enamdisc	pluskal_enamine_5007_B21_id
SXBJIMWMFHOKNH-UHFFFAOYSA-N	SXBJIMWMFHOKNH	Cc1cc(N2CCN(C(=O)c3nc(OC(C)C)ccc3)CC2)ncc1	Cc1cc(N2CCN(C(=O)c3nc(OC(C)C)ccc3)CC2)ncc1	Z1514345767	['Z1514345767', '1-(4-methylpyridin-2-yl)-4-[6-(propan-2-yloxy)pyridine-2-carbonyl]piperazine', 'Z1514345767', '1-(4-methylpyridin-2-yl)-4-[6-(propan-2-yloxy)pyridine-2-carbonyl]piperazine', None]	340.189926	1.5821799999999997	positive	enamdisc	pluskal_enamine_5007_B21_id
FBQNSJYLOZETLS-UHFFFAOYSA-N	FBQNSJYLOZETLS	O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1	O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1	AKOS027616316	['AKOS027616316', 'Z195731678', '3-(2,5-dichlorophenyl)-1-(pyridin-3-yl)urea', 'AKOS027616316', '3-(2,5-dichlorophenyl)-1-(pyridin-3-yl)urea', None]	281.012267	3.271180000000001	both	enamdisc	pluskal_enamine_5007_B21_id
QTLJKEPQEYPLOM-UHFFFAOYSA-N	QTLJKEPQEYPLOM	CNCC(=O)Nc1cc2c(cc1)OCCO2	CNCC(=O)Nc1cc2c(cc1)OCCO2	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)acetamide	"['N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)acetamide'
 '1016860-96-0' 'AKOS000183922' 'EN300-318122' '1585254-72-3'
 'N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)acetamide hydrochloride'
 'N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)acetamide;hydrochloride'
 'AKOS025803110' 'EN300-318121' 'G32263' 'Z1457914872'
 'N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)acetamidehydrochloride']"	222.100442	-0.6897299999999993	positive	enamdisc	pluskal_enamine_5007_B21_id
PWFSTMHAAVYUGJ-UHFFFAOYSA-N	PWFSTMHAAVYUGJ	Cn1nc(C2CCCOC2)cc1NC(=O)c1nccn2ccnc12	Cn1nc(C2CCCOC2)cc1NC(=O)c1nccn2ccnc12	Z1934797865	['Z1934797865', 'N-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]imidazo[1,2-a]pyrazine-8-carboxamide', 'Z1934797865', 'N-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]imidazo[1,2-a]pyrazine-8-carboxamide', None]	326.149124	0.9048599999999992	both	enamdisc	pluskal_enamine_5007_B21_id
MMZKPBOEINQVOT-UHFFFAOYSA-N	MMZKPBOEINQVOT	O=C(O)C(NC(=O)C1CC12CCOCC2)c1cc(F)c(Cl)cc1	O=C(O)C(NC(=O)C1CC12CCOCC2)c1cc(F)c(Cl)cc1	AKOS033458824	['AKOS033458824', 'Z1603736278', '2-(4-chloro-3-fluorophenyl)-2-({6-oxaspiro[2.5]octan-1-yl}formamido)acetic acid', 'AKOS033458824', '2-(4-chloro-3-fluorophenyl)-2-({6-oxaspiro[2.5]octan-1-yl}formamido)acetic acid', None]	341.083014	2.48299	negative	enamdisc	pluskal_enamine_5007_B22_id
OALFGYLZNBFRHB-UHFFFAOYSA-N	OALFGYLZNBFRHB	Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O	Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O	Z2218011714	['Z2218011714', '6-[(2,2-difluoropropyl)amino]-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile', 'Z2218011714', '6-[(2,2-difluoropropyl)amino]-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile', None]	258.092832	1.3872399999999998	both	enamdisc	pluskal_enamine_5007_B22_id
AMOMTQCBBITYSA-UHFFFAOYSA-N	AMOMTQCBBITYSA	COc1cc(OC)cc(C(=O)N2CCC(Nc3ccccc3)C2)c1	COc1cc(OC)cc(C(=O)N2CCC(Nc3ccccc3)C2)c1	Z1033401382	['Z1033401382', '1-(3,5-dimethoxybenzoyl)-N-phenylpyrrolidin-3-amine', 'Z1033401382', '1-(3,5-dimethoxybenzoyl)-N-phenylpyrrolidin-3-amine', None]	326.163043	1.6702599999999992	positive	enamdisc	pluskal_enamine_5007_B22_id
VVWCKBFEZQGSPY-SFYZADRCSA-N	VVWCKBFEZQGSPY	FC(F)(F)c1nc(NCC2CCC(c3ncn[nH]3)O2)ncc1	FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1	N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine	['N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine']	314.110294	1.4556699999999998	both	enamdisc	pluskal_enamine_5007_B22_id
UHNBDUNSBVVGIF-UHFFFAOYSA-N	UHNBDUNSBVVGIF	COC(=O)C1CCc2nnc(COc3cccc(C(F)(F)F)c3)n2C1	COC(=O)C1CCc2nnc(COc3cccc(C(F)(F)F)c3)n2C1	Z2768783825	['Z2768783825', 'methyl 3-{[3-(trifluoromethyl)phenoxy]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'Z2768783825', 'methyl 3-{[3-(trifluoromethyl)phenoxy]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', None]	355.114376	1.98476	positive	enamdisc	pluskal_enamine_5007_B22_id
FWZRXSNZXLGYBZ-UHFFFAOYSA-N	FWZRXSNZXLGYBZ	COc1c(NC(C)=O)ccc(NC(=O)c2c(C)n(C3CCCCC3)c(C)c2)c1	COc1c(NC(C)=O)ccc(NC(=O)c2c(C)n(C3CCCCC3)c(C)c2)c1	Z768859346	['Z768859346', '1-cyclohexyl-N-(4-acetamido-3-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxamide', 'Z768859346', '1-cyclohexyl-N-(4-acetamido-3-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxamide', None]	383.220892	3.4416800000000016	positive	enamdisc	pluskal_enamine_5007_B22_id
ASKYFYRCQTWQPA-UHFFFAOYSA-N	ASKYFYRCQTWQPA	Cn1cc(S(=O)(=O)Nc2c(F)cc(C(=O)O)cc2)cn1	Cn1cc(S(=O)(=O)Nc2c(F)cc(C(=O)O)cc2)cn1	AKOS012491990	['AKOS012491990', '3-fluoro-4-(1-methyl-1H-pyrazole-4-sulfonamido)benzoic acid', 'AKOS012491990', '3-fluoro-4-(1-methyl-1H-pyrazole-4-sulfonamido)benzoic acid', None]	299.037605	0.5148700000000002	negative	enamdisc	pluskal_enamine_5007_B22_id
LXWBVALIBICSBA-UHFFFAOYSA-N	LXWBVALIBICSBA	CC(C)C(NC(=O)C1Cc2c1cc(Cl)cc2)C(=O)O	CC(C)C(NC(=O)C1Cc2c1cc(Cl)cc2)C(=O)O	Z2755252082	['Z2755252082', '2-({4-chlorobicyclo[4.2.0]octa-1,3,5-trien-7-yl}formamido)-3-methylbutanoic acid', 'Z2755252082', '2-({4-chlorobicyclo[4.2.0]octa-1,3,5-trien-7-yl}formamido)-3-methylbutanoic acid', None]	281.081871	2.09568	both	enamdisc	pluskal_enamine_5007_B22_id
UCNPKOOFLRTWCL-UHFFFAOYSA-N	UCNPKOOFLRTWCL	Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1	Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1	Z365775346	['Z365775346', 'N-(cyclopropylmethyl)-7-fluoro-2-methylquinoline-4-carboxamide', 'Z365775346', 'N-(cyclopropylmethyl)-7-fluoro-2-methylquinoline-4-carboxamide', None]	258.116841	2.28428	positive	enamdisc	pluskal_enamine_5007_C3_id
RQJPRHMHBZAQCU-MOPGFXCFSA-N	RQJPRHMHBZAQCU	COC1CC(c2nncn2C)N(C(=O)N2CCC(Cc3ccccc3)CC2)C1	CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)N2CCC(Cc3ccccc3)CC2)C1	AKOS031733366	['AKOS031733366', 'Z2051078338', '4-benzyl-1-[(2S,4R)-4-methoxy-2-(4-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidine', 'AKOS031733366', '4-benzyl-1-[(2S,4R)-4-methoxy-2-(4-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidine', None]	383.232125	2.54218	positive	enamdisc	pluskal_enamine_5007_C3_id
OEASCFWYLUFMEJ-UHFFFAOYSA-N	OEASCFWYLUFMEJ	CCc1nc(NS(=O)(=O)c2c(C)ccc(C)c2)no1	CCc1nc(NS(=O)(=O)c2c(C)ccc(C)c2)no1	Z1615549391	['Z1615549391', 'N-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,5-dimethylbenzene-1-sulfonamide', 'Z1615549391', 'N-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,5-dimethylbenzene-1-sulfonamide', None]	281.083412	1.3968900000000002	both	enamdisc	pluskal_enamine_5007_C3_id
VXDAQZPQMBFJKD-UHFFFAOYSA-N	VXDAQZPQMBFJKD	CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1	CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1	4-{4-[(4-methyl-1-piperazinyl)sulfonyl]anilino}-4-oxobutanoic acid	['4-{4-[(4-methyl-1-piperazinyl)sulfonyl]anilino}-4-oxobutanoic acid', 'AKOS002279179', 'AN-329/41968023', 'Z57711390', '4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-4-oxobutanoic acid', '3-({4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}carbamoyl)propanoic acid', '4-{4-[(4-methyl-1-piperazinyl)sulfonyl]anilino}-4-oxobutanoic acid', '3-({4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}carbamoyl)propanoic acid', None]	355.120192	-0.062619999999999	both	enamdisc	pluskal_enamine_5007_C3_id
MRXLJCOJZPHTCQ-UHFFFAOYSA-N	MRXLJCOJZPHTCQ	CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1	CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1	Z2755267734	['Z2755267734', '1-{[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]methyl}-1H-pyrazole-4-carboxylic acid', 'Z2755267734', '1-{[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]methyl}-1H-pyrazole-4-carboxylic acid', None]	341.098726	2.09457	both	enamdisc	pluskal_enamine_5007_C3_id
IZFGWAGGUGLFEV-UHFFFAOYSA-N	IZFGWAGGUGLFEV	O=C(O)Cc1c(F)cc(S(=O)(=O)N2CC=CCC2)cc1	O=C(O)Cc1c(F)cc(S(=O)(=O)N2CC=CCC2)cc1	Z2437229403	['Z2437229403', '2-[2-fluoro-4-(1,2,3,6-tetrahydropyridine-1-sulfonyl)phenyl]acetic acid', 'Z2437229403', '2-[2-fluoro-4-(1,2,3,6-tetrahydropyridine-1-sulfonyl)phenyl]acetic acid', None]	299.062757	1.24068	missing	enamdisc	pluskal_enamine_5007_C3_id
TWFFTTDXAZDHMH-UHFFFAOYSA-N	TWFFTTDXAZDHMH	O=C(c1c2[nH]c(CC3CC3)nc2ncc1)N1CCOCC12CCC2	O=C(c1c2[nH]c(CC3CC3)nc2ncc1)N1CCOCC12CCC2	CHEMBL5025666	['CHEMBL5025666', 'Z2957940284', '5-[2-(cyclopropylmethyl)-3H-imidazo[4,5-b]pyridine-7-carbonyl]-8-oxa-5-azaspiro[3.5]nonane', 'CHEMBL5025666', '5-[2-(cyclopropylmethyl)-3H-imidazo[4,5-b]pyridine-7-carbonyl]-8-oxa-5-azaspiro[3.5]nonane', None]	326.174276	1.7676599999999996	both	enamdisc	pluskal_enamine_5007_C3_id
XQSVRGCPOURVTJ-UHFFFAOYSA-N	XQSVRGCPOURVTJ	Cc1nn(C)c2c1cc(NC(=O)NCc1c(F)cccn1)cn2	Cc1nn(C)c2c1cc(NC(=O)NCc1c(F)cccn1)cn2	Z1499333430	['Z1499333430', '3-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-[(3-fluoropyridin-2-yl)methyl]urea', 'Z1499333430', '3-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-[(3-fluoropyridin-2-yl)methyl]urea', None]	314.129137	1.2140699999999998	both	enamdisc	pluskal_enamine_5007_C3_id
HUBXSINKENBQFG-UHFFFAOYSA-N	HUBXSINKENBQFG	OC1CCN(Cc2noc(-c3ccccc3)c2)CC1	OC1CCN(Cc2noc(-c3ccccc3)c2)CC1	AKOS009036488	"['AKOS009036488' '1-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-ol'
 'Z106099654']"	258.136828	1.86357	positive	enamdisc	pluskal_enamine_5007_C4_id
IYRFUOPULDFDRO-UHFFFAOYSA-N	IYRFUOPULDFDRO	COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1	COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1	Z3464816506	['Z3464816506', '6-[4-(difluoromethoxy)-2-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-sulfonamide', 'Z3464816506', '6-[4-(difluoromethoxy)-2-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-sulfonamide', None]	384.070382	0.2803500000000001	both	enamdisc	pluskal_enamine_5007_C4_id
PSXSSCOVZWYERS-UHFFFAOYSA-N	PSXSSCOVZWYERS	Nc1nccnc1C(=O)Nc1ccccc1-c1ncn[nH]1	Nc1nccnc1C(=O)Nc1ccccc1-c1ncn[nH]1	AKOS033385458	['AKOS033385458', '3-amino-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]pyrazine-2-carboxamide', 'AKOS033385458', '3-amino-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]pyrazine-2-carboxamide', None]	281.102508	-0.0997500000000006	both	enamdisc	pluskal_enamine_5007_C4_id
CYNZTOLHSSGAFU-UHFFFAOYSA-N	CYNZTOLHSSGAFU	O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1	O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1	Z1246936278	['Z1246936278', '4-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1,2-dihydrophthalazin-1-one', 'Z1246936278', '4-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1,2-dihydrophthalazin-1-one', None]	341.098726	1.67206	both	enamdisc	pluskal_enamine_5007_C4_id
HCKXGHVNUUMFNY-UHFFFAOYSA-N	HCKXGHVNUUMFNY	CC(=O)N1CCN(c2nc(C)cc(OCc3ccccc3)n2)CC1	CC(=O)N1CCN(c2nc(C)cc(OCc3ccccc3)n2)CC1	AKOS033840795	['AKOS033840795', 'Z2271003923', '1-[4-(4-Methyl-6-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethanone', '1-{4-[4-(benzyloxy)-6-methylpyrimidin-2-yl]piperazin-1-yl}ethan-1-one', 'AKOS033840795', '1-{4-[4-(benzyloxy)-6-methylpyrimidin-2-yl]piperazin-1-yl}ethan-1-one', None]	326.174276	1.0800799999999997	positive	enamdisc	pluskal_enamine_5007_C4_id
STEZZNHIDQQPSW-UHFFFAOYSA-N	STEZZNHIDQQPSW	CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1	CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1	Z739453586	['Z739453586', '5-chloro-2-{[(4-cyanophenyl)methyl]amino}-N-methylbenzamide', 'Z739453586', '5-chloro-2-{[(4-cyanophenyl)methyl]amino}-N-methylbenzamide', None]	299.08254	2.6386400000000005	both	enamdisc	pluskal_enamine_5007_C4_id
QXDIEFSQNFLMCU-UHFFFAOYSA-N	QXDIEFSQNFLMCU	CN(C(=O)N1CC2C3CCC(O3)C2C1)C1CCS(=O)(=O)C1	CN(C(=O)N1CC2C3CCC(O3)C2C1)C1CCS(=O)(=O)C1	AKOS031725031	['AKOS031725031', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-methyl-10-oxa-4-azatricyclo[5.2.1.0,2,6]decane-4-carboxamide', 'AKOS031725031', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-methyl-10-oxa-4-azatricyclo[5.2.1.0,2,6]decane-4-carboxamide', None]	314.130028	0.3345000000000004	positive	enamdisc	pluskal_enamine_5007_C4_id
UVAZHPYHBONVJQ-UHFFFAOYSA-N	UVAZHPYHBONVJQ	COc1cc(F)c(C(=O)NCC(C)c2nc(-c3ccccc3)no2)cc1	COc1cc(F)c(C(=O)NCC(C)c2nc(-c3ccccc3)no2)cc1	Z1535344061	['Z1535344061', '2-fluoro-4-methoxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide', 'Z1535344061', '2-fluoro-4-methoxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide', None]	355.13322	2.4659500000000003	positive	enamdisc	pluskal_enamine_5007_C4_id
QZOJTHUKUHCGBC-UHFFFAOYSA-N	QZOJTHUKUHCGBC	COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1	COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1	Z395306424	['Z395306424', 'methyl 2-[1-(4-{7-azabicyclo[2.2.1]heptane-7-carbonyl}phenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate', 'Z395306424', 'methyl 2-[1-(4-{7-azabicyclo[2.2.1]heptane-7-carbonyl}phenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate', None]	355.153206	2.2485599999999994	both	enamdisc	pluskal_enamine_5007_C5_id
WHXOZDRTBZJGJL-UHFFFAOYSA-N	WHXOZDRTBZJGJL	CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1	CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1	AKOS034142181	"['AKOS034142181' 'Z3074709741'
 '6-(ethylamino)-N-(2-methoxyethyl)-N-methyl-5-(trifluoromethyl)pyridine-3-sulfonamide']"	341.102097	1.25577	positive	enamdisc	pluskal_enamine_5007_C5_id
DSTOCENUGVTINW-UHFFFAOYSA-N	DSTOCENUGVTINW	O=C1CN(C(=O)C2Cc3ccccc3C2)CCCN1	O=C1CN(C(=O)C2Cc3ccccc3C2)CCCN1	Z1869841811	['Z1869841811', '4-(2,3-dihydro-1H-indene-2-carbonyl)-1,4-diazepan-2-one', 'Z1869841811', '4-(2,3-dihydro-1H-indene-2-carbonyl)-1,4-diazepan-2-one', None]	258.136828	0.6404799999999999	positive	enamdisc	pluskal_enamine_5007_C5_id
UIVADOCMMFTKJS-UHFFFAOYSA-N	UIVADOCMMFTKJS	CS(=O)(=O)c1ncc(NC(=O)NC2CCOCC2)cc1	CS(=O)(=O)c1ncc(NC(=O)NC2CCOCC2)cc1	3-(6-methanesulfonylpyridin-3-yl)-1-(oxan-4-yl)urea	['3-(6-methanesulfonylpyridin-3-yl)-1-(oxan-4-yl)urea']	299.093977	0.29698	both	enamdisc	pluskal_enamine_5007_C5_id
VNUBELVZXCTZQA-UHFFFAOYSA-N	VNUBELVZXCTZQA	COc1cccn2ncc(C(=O)N3CCN(C4CC4)C(=O)C3)c12	COc1cccn2ncc(C(=O)N3CCN(C4CC4)C(=O)C3)c12	AKOS034083904	['AKOS034083904', 'Z2936901650', '1-Cyclopropyl-4-(4-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-2-one', '1-cyclopropyl-4-{4-methoxypyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one', 'AKOS034083904', '1-cyclopropyl-4-{4-methoxypyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one', None]	314.13789	0.0583699999999998	positive	enamdisc	pluskal_enamine_5007_C5_id
LGWVBYWXGKNFKH-UHFFFAOYSA-N	LGWVBYWXGKNFKH	O=C(O)CC1CCN(C(=O)CCc2cscc2)CC1	O=C(O)CC1CCN(C(=O)CCc2cscc2)CC1	AKOS025476700	['AKOS025476700', 'Z1443872008', '2-{1-[3-(thiophen-3-yl)propanoyl]piperidin-4-yl}acetic acid', 'AKOS025476700', '2-{1-[3-(thiophen-3-yl)propanoyl]piperidin-4-yl}acetic acid', None]	281.108564	2.33929	both	enamdisc	pluskal_enamine_5007_C5_id
FEFNHTGQWZWKCZ-UHFFFAOYSA-N	FEFNHTGQWZWKCZ	CCn1c(NC(=O)CCC2CCOCC2)nc2c1ccc(C#N)c2	CCn1c(NC(=O)CCC2CCOCC2)nc2c1ccc(C#N)c2	Z1548454047	['Z1548454047', 'N-(5-cyano-1-ethyl-1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)propanamide', 'Z1548454047', 'N-(5-cyano-1-ethyl-1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)propanamide', None]	326.174276	2.20944	both	enamdisc	pluskal_enamine_5007_C5_id
YRMKUUFECANVPU-UHFFFAOYSA-N	YRMKUUFECANVPU	COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1	COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1	AKOS025414589	['AKOS025414589', 'Z1103356596', '{[2-(1,3-dioxaindan-5-yl)-1,3-thiazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]amine', 'AKOS025414589', '{[2-(1,3-dioxaindan-5-yl)-1,3-thiazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]amine', None]	384.114378	1.5067199999999994	positive	enamdisc	pluskal_enamine_5007_C5_id
NSTRWSKIZWNOEF-UHFFFAOYSA-N	NSTRWSKIZWNOEF	O=C1CN(C(=O)CNc2ccccc2)c2ccccc2N1	O=C1CN(C(=O)CNc2ccccc2)c2ccccc2N1	4-{(phenylamino)acetyl}-3,4-dihydroquinoxalin-2(1h)-one	['4-{(phenylamino)acetyl}-3,4-dihydroquinoxalin-2(1h)-one', 'AKOS008957727', '4-(2-anilinoacetyl)-1,3-dihydroquinoxalin-2-one', 'Z52829974', '4-[2-(phenylamino)acetyl]-1,2,3,4-tetrahydroquinoxalin-2-one', '4-{(phenylamino)acetyl}-3,4-dihydroquinoxalin-2(1h)-one', '4-[2-(phenylamino)acetyl]-1,2,3,4-tetrahydroquinoxalin-2-one', None]	281.116427	0.9419699999999992	positive	enamdisc	pluskal_enamine_5007_C6_id
NGTLHFRRZMWGNG-UHFFFAOYSA-N	NGTLHFRRZMWGNG	O=C(O)C1(C(=O)N2CCOC(c3cc(OC(F)F)ccc3)C2)CC1	O=C(O)C1(C(=O)N2CCOC(c3cc(OC(F)F)ccc3)C2)CC1	AKOS026187413	['AKOS026187413', 'Z1614726663', '1-{2-[3-(difluoromethoxy)phenyl]morpholine-4-carbonyl}cyclopropane-1-carboxylic acid', 'AKOS026187413', '1-{2-[3-(difluoromethoxy)phenyl]morpholine-4-carbonyl}cyclopropane-1-carboxylic acid', None]	341.107479	1.5355799999999995	both	enamdisc	pluskal_enamine_5007_C6_id
VLIGJGQLZWDMBF-UHFFFAOYSA-N	VLIGJGQLZWDMBF	C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1	C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1	AKOS034130541	['AKOS034130541', 'Z3027219396', '3-(3-tert-butylpyrrolidin-1-yl)-5-(methanesulfonylmethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole', 'AKOS034130541', '3-(3-tert-butylpyrrolidin-1-yl)-5-(methanesulfonylmethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole', None]	326.177647	1.4457799999999996	positive	enamdisc	pluskal_enamine_5007_C6_id
CESWIVPVDDJQDF-UHFFFAOYSA-N	CESWIVPVDDJQDF	Cc1c2oc(N3CCOCC4(CC4)C3)nc2ccc1	Cc1c2oc(N3CCOCC4(CC4)C3)nc2ccc1	Z2272283556	['Z2272283556', '8-(7-methyl-1,3-benzoxazol-2-yl)-5-oxa-8-azaspiro[2.6]nonane', 'Z2272283556', '8-(7-methyl-1,3-benzoxazol-2-yl)-5-oxa-8-azaspiro[2.6]nonane', None]	258.136828	1.88928	positive	enamdisc	pluskal_enamine_5007_C6_id
MOGIHRIIRVCBLK-UHFFFAOYSA-N	MOGIHRIIRVCBLK	O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1	O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1	5-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-2,3-dihydro-1H-1,2,4-triazol-3-one	['5-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-2,3-dihydro-1H-1,2,4-triazol-3-one']	314.155432	2.47468	both	enamdisc	pluskal_enamine_5007_C6_id
CAFKQWWQJBLGPJ-UHFFFAOYSA-N	CAFKQWWQJBLGPJ	COC(=O)Nc1ccc(NC(=O)C2CCCN(c3nccnc3)C2)cc1	COC(=O)Nc1ccc(NC(=O)C2CCCN(c3nccnc3)C2)cc1	Z511773154	['Z511773154', 'methyl N-[4-[(1-pyrazin-2-ylpiperidine-3-carbonyl)amino]phenyl]carbamate', 'methyl N-{4-[1-(pyrazin-2-yl)piperidine-3-amido]phenyl}carbamate', 'Z511773154', 'methyl N-{4-[1-(pyrazin-2-yl)piperidine-3-amido]phenyl}carbamate', None]	355.16444	1.3681699999999992	both	enamdisc	pluskal_enamine_5007_C6_id
DIOYJYBBHJCUSS-UHFFFAOYSA-N	DIOYJYBBHJCUSS	CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1	CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1	Z804053422	['Z804053422', '2-(ethanesulfonyl)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethan-1-one', 'Z804053422', '2-(ethanesulfonyl)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethan-1-one', None]	299.099143	1.86919	positive	enamdisc	pluskal_enamine_5007_C6_id
BBIZQBPNLORIFP-UHFFFAOYSA-N	BBIZQBPNLORIFP	O=C(CCn1ccnn1)NC1(c2cc(OC(F)(F)F)ccc2)CCOCC1	O=C(CCn1ccnn1)NC1(c2cc(OC(F)(F)F)ccc2)CCOCC1	Z1893221781	['Z1893221781', '3-(1H-1,2,3-triazol-1-yl)-N-{4-[3-(trifluoromethoxy)phenyl]oxan-4-yl}propanamide', 'Z1893221781', '3-(1H-1,2,3-triazol-1-yl)-N-{4-[3-(trifluoromethoxy)phenyl]oxan-4-yl}propanamide', None]	384.140925	1.87178	both	enamdisc	pluskal_enamine_5007_C6_id
HJRHJGDMFQHKHG-UHFFFAOYSA-N	HJRHJGDMFQHKHG	Cc1c(C(=O)NC(C)Cc2nc3ccccc3s2)nnn1C1CCNCC1	Cc1c(C(=O)NC(C)Cc2nc3ccccc3s2)nnn1C1CCNCC1	Z2438756446	['Z2438756446', 'N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-5-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide', 'Z2438756446', 'N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-5-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide', None]	384.17323	1.88917	positive	enamdisc	pluskal_enamine_5007_C7_id
DXIGLROLPBVJGZ-GFCCVEGCSA-N	DXIGLROLPBVJGZ	CCC1(CO)CCN(C(=O)NC(C)c2c(F)cc(F)cc2)CC1	CCC1(CO)CCN(C(=O)N[C@H](C)c2c(F)cc(F)cc2)CC1	Z1548141588	['Z1548141588', 'N-[(1R)-1-(2,4-difluorophenyl)ethyl]-4-ethyl-4-(hydroxymethyl)piperidine-1-carboxamide', 'Z1548141588', 'N-[(1R)-1-(2,4-difluorophenyl)ethyl]-4-ethyl-4-(hydroxymethyl)piperidine-1-carboxamide', None]	326.180584	3.1651900000000017	both	enamdisc	pluskal_enamine_5007_C7_id
GTLNNZMYVIZMKX-UHFFFAOYSA-N	GTLNNZMYVIZMKX	Cc1c(-c2cc3c(cc2)CCC3)nc(NC(=O)CCC2CCNC2)s1	Cc1c(-c2cc3c(cc2)CCC3)nc(NC(=O)CCC2CCNC2)s1	Z2438320714	['Z2438320714', 'N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(pyrrolidin-3-yl)propanamide', 'Z2438320714', 'N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-3-(pyrrolidin-3-yl)propanamide', None]	355.171833	3.010660000000001	both	enamdisc	pluskal_enamine_5007_C7_id
NEPGPSZNWKMAPO-UHFFFAOYSA-N	NEPGPSZNWKMAPO	CCc1noc(CC)c1CC(=O)N1c2ccccc2OCC1C	CCc1noc(CC)c1CC(=O)N1c2ccccc2OCC1C	Z1390430145	['Z1390430145', '2-(3,5-Diethyl-1,2-oxazol-4-yl)-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone', '2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one', 'Z1390430145', '2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one', None]	314.163043	2.1488500000000004	positive	enamdisc	pluskal_enamine_5007_C7_id
IRDOVJJZBJZACO-UHFFFAOYSA-N	IRDOVJJZBJZACO	COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1	COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1	AKOS009986244	['AKOS009986244', '2-(3,5-dimethoxyphenyl)-2-(morpholin-4-yl)acetic acid', 'AKOS009986244', '2-(3,5-dimethoxyphenyl)-2-(morpholin-4-yl)acetic acid', None]	281.126323	0.1821700000000001	positive	enamdisc	pluskal_enamine_5007_C7_id
JIMIRZCIIUGDPI-UHFFFAOYSA-N	JIMIRZCIIUGDPI	Cn1nnc2c1CC(C(=O)Nc1ccc(C(N)=O)cc1)CC2	Cn1nnc2c1CC(C(=O)Nc1ccc(C(N)=O)cc1)CC2	Z2169542561	['Z2169542561', 'N-(4-carbamoylphenyl)-1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-6-carboxamide', 'Z2169542561', 'N-(4-carbamoylphenyl)-1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-6-carboxamide', None]	299.138225	0.1128599999999995	both	enamdisc	pluskal_enamine_5007_C7_id
UGDVGHCQORQQDG-UHFFFAOYSA-N	UGDVGHCQORQQDG	COc1cc(C(=O)N2CCc3c(cccc3C(=O)O)C2)c(OC)cc1	COc1cc(C(=O)N2CCc3c(cccc3C(=O)O)C2)c(OC)cc1	Z2656269897	['Z2656269897', '2-(2,5-dimethoxybenzoyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid', 'Z2656269897', '2-(2,5-dimethoxybenzoyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid', None]	341.126323	1.4568399999999997	both	enamdisc	pluskal_enamine_5007_C7_id
XRTWTAUQLRKPEK-UHFFFAOYSA-N	XRTWTAUQLRKPEK	CNC(=O)C1CCCCN1c1nc(C)c(C#N)cc1	CNC(=O)C1CCCCN1c1nc(C)c(C#N)cc1	AKOS034130307	"['AKOS034130307' 'Z2087690510'
 '1-(5-cyano-6-methylpyridin-2-yl)-N-methylpiperidine-2-carboxamide']"	258.148061	0.8765699999999996	positive	enamdisc	pluskal_enamine_5007_C7_id
QOLMROVANUUGMQ-UHFFFAOYSA-N	QOLMROVANUUGMQ	NC(=O)c1c(N2CCC(c3ccccc3)CC2)ccnc1	NC(=O)c1c(N2CCC(c3ccccc3)CC2)ccnc1	Z1623901771	['Z1623901771' '4-(4-phenylpiperidin-1-yl)pyridine-3-carboxamide']	281.152812	2.07447	positive	enamdisc	pluskal_enamine_5007_C8_id
CMUHNPQOKVKOQO-UHFFFAOYSA-N	CMUHNPQOKVKOQO	CCC(NC(=O)CC1C=CS(=O)(=O)C1)C1CCCCC1	CCC(NC(=O)CC1C=CS(=O)(=O)C1)C1CCCCC1	AKOS034783833	['AKOS034783833', 'Z993844284', 'N-(1-cyclohexylpropyl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide', 'N-(1-cyclohexylpropyl)-2-(1,1-dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)acetamide', 'AKOS034783833', 'N-(1-cyclohexylpropyl)-2-(1,1-dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)acetamide', None]	299.155515	2.4099000000000004	both	enamdisc	pluskal_enamine_5007_C8_id
XGNBSUZOCCVKLR-UHFFFAOYSA-N	XGNBSUZOCCVKLR	CN(c1nnnn1Cc1ccc(CN2CCCC2=O)cc1)C1CC1	CN(c1nnnn1Cc1ccc(CN2CCCC2=O)cc1)C1CC1	AKOS034077221	['AKOS034077221', 'Z2905595119', '1-{[4-({5-[cyclopropyl(methyl)amino]-1H-1,2,3,4-tetrazol-1-yl}methyl)phenyl]methyl}pyrrolidin-2-one', 'AKOS034077221', '1-{[4-({5-[cyclopropyl(methyl)amino]-1H-1,2,3,4-tetrazol-1-yl}methyl)phenyl]methyl}pyrrolidin-2-one', None]	326.185509	0.9523699999999988	positive	enamdisc	pluskal_enamine_5007_C8_id
IOASLUGITKQOBS-PKOBYXMFSA-N	IOASLUGITKQOBS	COC1CC(COc2cnccc2)N(CC(=O)NCc2ccccc2)C1	CO[C@@H]1C[C@@H](COc2cnccc2)N(CC(=O)NCc2ccccc2)C1	Z2054588018	['Z2054588018', 'N-benzyl-2-[(2S,4R)-4-methoxy-2-[(pyridin-3-yloxy)methyl]pyrrolidin-1-yl]acetamide', 'Z2054588018', 'N-benzyl-2-[(2S,4R)-4-methoxy-2-[(pyridin-3-yloxy)methyl]pyrrolidin-1-yl]acetamide', None]	355.189592	1.3489799999999998	positive	enamdisc	pluskal_enamine_5007_C8_id
LTHXGNXJJLRJJL-UHFFFAOYSA-N	LTHXGNXJJLRJJL	CCOc1ccccc1C(=O)N1CCCC1C(=O)NC(C)c1cn(C)nc1C	CCOc1ccccc1C(=O)N1CCCC1C(=O)NC(C)c1cn(C)nc1C	AKOS033025927	['AKOS033025927', 'Z1081942726', 'N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide', 'AKOS033025927', 'N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide', None]	384.216141	1.98268	both	enamdisc	pluskal_enamine_5007_C8_id
VMUMJELBKWOCRU-UHFFFAOYSA-N	VMUMJELBKWOCRU	CCC(CC)n1nccc1C(=O)N1CC(C)Oc2c1cccn2	CCC(CC)n1nccc1C(=O)N1CC(C)Oc2c1cccn2	Z1505283424	['Z1505283424', '5-{3-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-1-carbonyl}-1-(pentan-3-yl)-1H-pyrazole', 'Z1505283424', '5-{3-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-1-carbonyl}-1-(pentan-3-yl)-1H-pyrazole', None]	314.174276	2.1691700000000003	positive	enamdisc	pluskal_enamine_5007_C8_id
NABVNHGVTKPXNA-UHFFFAOYSA-N	NABVNHGVTKPXNA	COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1	COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1	AKOS034123029	['AKOS034123029', 'Z3016311825', 'methyl 3-(1H-1,3-benzodiazol-1-yl)-2-methyl-2-[2-(1H-pyrazol-1-yl)acetamido]propanoate', 'AKOS034123029', 'methyl 3-(1H-1,3-benzodiazol-1-yl)-2-methyl-2-[2-(1H-pyrazol-1-yl)acetamido]propanoate', None]	341.148789	0.5524799999999994	both	enamdisc	pluskal_enamine_5007_C8_id
GJWGZGXMTLYZKA-UHFFFAOYSA-N	GJWGZGXMTLYZKA	Cc1nc(N2CCC3(CCO3)CC2)c2cc[nH]c2n1	Cc1nc(N2CCC3(CCO3)CC2)c2cc[nH]c2n1	Z2000276698	['Z2000276698', '7-{2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-7-azaspiro[3.5]nonane', 'Z2000276698', '7-{2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-7-azaspiro[3.5]nonane', None]	258.148061	1.16188	positive	enamdisc	pluskal_enamine_5007_C8_id
BPAPFECFDGWRBM-UHFFFAOYSA-N	BPAPFECFDGWRBM	O=C(NCc1cnccc1)C1CC1C1CCCCC1	O=C(NCc1cnccc1)C1CC1C1CCCCC1	AKOS033199911	['AKOS033199911', 'Z1259461674', '2-cyclohexyl-N-[(pyridin-3-yl)methyl]cyclopropane-1-carboxamide', 'AKOS033199911', '2-cyclohexyl-N-[(pyridin-3-yl)methyl]cyclopropane-1-carboxamide', None]	258.173213	2.859490000000001	positive	enamdisc	pluskal_enamine_5007_C9_id
YPXBVDYXXFRCPL-UHFFFAOYSA-N	YPXBVDYXXFRCPL	NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1	NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1	AKOS034565352	['AKOS034565352', 'N-(4-carbamoylphenyl)-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide', 'AKOS034565352', 'N-(4-carbamoylphenyl)-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide', None]	341.153955	2.6735700000000007	both	enamdisc	pluskal_enamine_5007_C9_id
PRZFDHVOIBVVPT-IPNZSQQUSA-N	PRZFDHVOIBVVPT	O=C(c1ccc(CNC2CC(Cn3cccn3)CC2O)cc1)N1CCOCC1	O=C(c1ccc(CN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc1)N1CCOCC1	Z3686076378	['Z3686076378', 'rac-(1R,2R)-2-({[4-(morpholine-4-carbonyl)phenyl]methyl}amino)-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol', 'Z3686076378', 'rac-(1R,2R)-2-({[4-(morpholine-4-carbonyl)phenyl]methyl}amino)-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol', None]	384.216141	1.17538	both	enamdisc	pluskal_enamine_5007_C9_id
WIHDDIHSBIUUTN-UHFFFAOYSA-N	WIHDDIHSBIUUTN	O=C(Nc1ccncc1)N1CCC(Cc2ccccc2)C1	O=C(Nc1ccncc1)N1CCC(Cc2ccccc2)C1	Z1287049179	['Z1287049179', '3-benzyl-N-(pyridin-4-yl)pyrrolidine-1-carboxamide', 'Z1287049179', '3-benzyl-N-(pyridin-4-yl)pyrrolidine-1-carboxamide', None]	281.152812	2.7427800000000016	both	enamdisc	pluskal_enamine_5007_C9_id
REWMWXCTVSLHKV-UHFFFAOYSA-N	REWMWXCTVSLHKV	Cc1nn(-c2ccc(CC(=O)N3CC(CN)CC3C)cc2)c(C)c1	Cc1nn(-c2ccc(CC(=O)N3CC(CN)CC3C)cc2)c(C)c1	Z2393833318	['Z2393833318', '1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]ethan-1-one', 'Z2393833318', '1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]ethan-1-one', None]	326.210661	1.8731999999999995	positive	enamdisc	pluskal_enamine_5007_C9_id
NEHBRGTVJFMOBN-UHFFFAOYSA-N	NEHBRGTVJFMOBN	COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1	COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1	Z1131229759	['Z1131229759', 'N-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide', 'Z1131229759', 'N-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide', None]	356.184841	1.4477599999999995	both	enamdisc	pluskal_enamine_5007_C9_id
UXXUKQJQAQISKP-UHFFFAOYSA-N	UXXUKQJQAQISKP	COc1nn(C)cc1NC(=O)N1CCC(Cc2ccccc2)C1	COc1nn(C)cc1NC(=O)N1CCC(Cc2ccccc2)C1	Z1831449588	['Z1831449588', '3-benzyl-N-(3-methoxy-1-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide', 'Z1831449588', '3-benzyl-N-(3-methoxy-1-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide', None]	314.174276	1.6274699999999995	positive	enamdisc	pluskal_enamine_5007_C9_id
BVNKAQMTAVTXED-UHFFFAOYSA-N	BVNKAQMTAVTXED	CC1(NC(=O)Cc2cn(-c3ccccc3)nc2)CCOCC1	CC1(NC(=O)Cc2cn(-c3ccccc3)nc2)CCOCC1	Z1500966528	['Z1500966528', 'N-(4-methyloxan-4-yl)-2-(1-phenylpyrazol-4-yl)acetamide', 'N-(4-methyloxan-4-yl)-2-(1-phenyl-1H-pyrazol-4-yl)acetamide', 'Z1500966528', 'N-(4-methyloxan-4-yl)-2-(1-phenyl-1H-pyrazol-4-yl)acetamide', None]	299.163377	1.85538	both	enamdisc	pluskal_enamine_5007_C9_id
QRIRAHOBJHBARY-CZUORRHYSA-N	QRIRAHOBJHBARY	CCn1c(=O)n(CC(=O)N2CCCC3C(=O)N(C)CC32)c2ccccc21	CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21	AKOS034806919	['AKOS034806919', 'Z2056075354', '1-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]-3-ethylbenzimidazol-2-one', '1-{2-[(4aR,7aS)-6-methyl-5-oxo-octahydro-1H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl}-3-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'AKOS034806919', '1-{2-[(4aR,7aS)-6-methyl-5-oxo-octahydro-1H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl}-3-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	356.184841	1.3735699999999995	positive	enamdisc	pluskal_enamine_5007_C10_id
AGFSRICMGQSORU-UHFFFAOYSA-N	AGFSRICMGQSORU	NCC1CCN(C(=O)c2ccc(Br)cc2)C1	NCC1CCN(C(=O)c2ccc(Br)cc2)C1	AKOS011340897	['AKOS011340897', 'Z934183918', '[3-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone', '1-[1-(4-bromobenzoyl)pyrrolidin-3-yl]methanamine', 'AKOS011340897', '1-[1-(4-bromobenzoyl)pyrrolidin-3-yl]methanamine', None]	282.036775	1.81519	positive	enamdisc	pluskal_enamine_5007_C10_id
ZYYJKVYSYXLZAG-UHFFFAOYSA-N	ZYYJKVYSYXLZAG	CC1CCN(C(=O)Cn2cc(C(O)c3ccccc3)nn2)CC1	CC1CCN(C(=O)Cn2cc(C(O)c3ccccc3)nn2)CC1	Z2844930013	['Z2844930013', '2-{4-[hydroxy(phenyl)methyl]-1H-1,2,3-triazol-1-yl}-1-(4-methylpiperidin-1-yl)ethan-1-one', 'Z2844930013', '2-{4-[hydroxy(phenyl)methyl]-1H-1,2,3-triazol-1-yl}-1-(4-methylpiperidin-1-yl)ethan-1-one', None]	314.174276	1.50888	positive	enamdisc	pluskal_enamine_5007_C10_id
FMADLIFEVSMHED-UHFFFAOYSA-N	FMADLIFEVSMHED	COc1ccc(CC(C)C(=O)Nc2n[nH]c(C3CC3)c2)cc1	COc1ccc(CC(C)C(=O)Nc2n[nH]c(C3CC3)c2)cc1	Z1532213642	['Z1532213642', 'N-(3-cyclopropyl-1H-pyrazol-5-yl)-3-(4-methoxyphenyl)-2-methylpropanamide', 'Z1532213642', 'N-(3-cyclopropyl-1H-pyrazol-5-yl)-3-(4-methoxyphenyl)-2-methylpropanamide', None]	299.163377	2.1605600000000003	both	enamdisc	pluskal_enamine_5007_C10_id
WMPVUPIZOLESAQ-UHFFFAOYSA-N	WMPVUPIZOLESAQ	CCc1c(CNC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)ccnc1	CCc1c(CNC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)ccnc1	Z3050573067	['Z3050573067', 'N-[(3-ethylpyridin-4-yl)methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide', 'Z3050573067', 'N-[(3-ethylpyridin-4-yl)methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide', None]	385.18017	1.4396699999999998	both	enamdisc	pluskal_enamine_5007_C10_id
VYMFGGHBTXFTMZ-UHFFFAOYSA-N	VYMFGGHBTXFTMZ	CC1CCCN(C(=O)Cc2csc(SCCN(C)C)n2)C1C	CC1CCCN(C(=O)Cc2csc(SCCN(C)C)n2)C1C	AKOS034046427	['AKOS034046427', 'Z2832186828', '2-[2-[2-(Dimethylamino)ethylsulfanyl]-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone', '2-(2-{[2-(dimethylamino)ethyl]sulfanyl}-1,3-thiazol-4-yl)-1-(2,3-dimethylpiperidin-1-yl)ethan-1-one', 'AKOS034046427', '2-(2-{[2-(dimethylamino)ethyl]sulfanyl}-1,3-thiazol-4-yl)-1-(2,3-dimethylpiperidin-1-yl)ethan-1-one', None]	341.159554	2.823580000000001	positive	enamdisc	pluskal_enamine_5007_C10_id
NSCQULGQOHKVGN-UHFFFAOYSA-N	NSCQULGQOHKVGN	Cc1c(C)c(N2CCN(C(=O)Cc3c(C)[nH]nc3C)CC2)ccc1	Cc1c(C)c(N2CCN(C(=O)Cc3c(C)[nH]nc3C)CC2)ccc1	AKOS027601518	['AKOS027601518', 'Z79674175', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-one', 'AKOS027601518', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-one', None]	326.210661	1.88052	positive	enamdisc	pluskal_enamine_5007_C10_id
ACMOLWIRQARMJK-UHFFFAOYSA-N	ACMOLWIRQARMJK	O=C(c1ccc(-c2csnn2)cc1)N1CCCC1	O=C(c1ccc(-c2csnn2)cc1)N1CCCC1	AKOS033984434	['AKOS033984434', 'Pyrrolidin-1-yl-[4-(thiadiazol-4-yl)phenyl]methanone', 'Z2697275253', '4-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,3-thiadiazole', 'AKOS033984434', '4-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,3-thiadiazole', None]	259.077933	2.00637	positive	enamdisc	pluskal_enamine_5007_C10_id
MTDDOHOHKQIVHL-UHFFFAOYSA-N	MTDDOHOHKQIVHL	O=C(c1c2[nH]cnc2ncc1)N1CCc2c1cc(F)cc2	O=C(c1c2[nH]cnc2ncc1)N1CCc2c1cc(F)cc2	Z1843470687	['Z1843470687', '6-fluoro-1-{3H-imidazo[4,5-b]pyridine-7-carbonyl}-2,3-dihydro-1H-indole', 'Z1843470687', '6-fluoro-1-{3H-imidazo[4,5-b]pyridine-7-carbonyl}-2,3-dihydro-1H-indole', None]	282.091689	1.3814499999999998	both	enamdisc	pluskal_enamine_5007_C11_id
QBROPRDGAMUMNY-UHFFFAOYSA-N	QBROPRDGAMUMNY	CC1CN(CCOc2cccc(C(=O)O)c2)CC(c2ccccc2)O1	CC1CN(CCOc2cccc(C(=O)O)c2)CC(c2ccccc2)O1	AKOS033926244	"['AKOS033926244' 'Z2482936261'
 '3-[2-(2-Methyl-6-phenylmorpholin-4-yl)ethoxy]benzoic acid']"	341.162708	2.6537700000000006	both	enamdisc	pluskal_enamine_5007_C11_id
IXHUFEWKNQZTQJ-UHFFFAOYSA-N	IXHUFEWKNQZTQJ	Cc1c(NC(=O)c2cn(CCN3CCCCC3)nc2)c(C)ccc1	Cc1c(NC(=O)c2cn(CCN3CCCCC3)nc2)c(C)ccc1	Z1203107405	['Z1203107405', 'N-(2,6-dimethylphenyl)-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide', 'Z1203107405', 'N-(2,6-dimethylphenyl)-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide', None]	326.210661	2.6934000000000005	both	enamdisc	pluskal_enamine_5007_C11_id
UFRWEPNODPSAFM-UHFFFAOYSA-N	UFRWEPNODPSAFM	Cc1cc2c(cc1)C(=O)N(CC(=O)N(CCC1CCCCC1)CC(N)=O)C2=O	Cc1cc2c(cc1)C(=O)N(CC(=O)N(CCC1CCCCC1)CC(N)=O)C2=O	Z1001978070	['Z1001978070', '2-[N-(2-cyclohexylethyl)-2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]acetamide', 'Z1001978070', '2-[N-(2-cyclohexylethyl)-2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]acetamide', None]	385.200156	1.71119	both	enamdisc	pluskal_enamine_5007_C11_id
NGVIVAWHYYQWQK-XVBQNVSMSA-N	NGVIVAWHYYQWQK	O=C(NS(=O)(=O)C1CCOC1)C1CC1C1CC1	O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1	AKOS034809720	"['AKOS034809720', 'Z2224033778', '(1S,2R)-2-cyclopropyl-N-(oxolan-3-ylsulfonyl)cyclopropane-1-carboxamide', ""(1R,2S)-N-(oxolane-3-sulfonyl)-[1,1'-bi(cyclopropane)]-2-carboxamide"", 'AKOS034809720', ""(1R,2S)-N-(oxolane-3-sulfonyl)-[1,1'-bi(cyclopropane)]-2-carboxamide"", None]"	259.087829	0.2673999999999998	negative	enamdisc	pluskal_enamine_5007_C11_id
RDLRXCJPKVMRMN-UHFFFAOYSA-N	RDLRXCJPKVMRMN	COc1nc(Nc2ccc(CN(C(C)=O)C(C)C)cc2)ncc1	COc1nc(Nc2ccc(CN(C(C)=O)C(C)C)cc2)ncc1	N-({4-[(4-methoxypyrimidin-2-yl)amino]phenyl}methyl)-N-(propan-2-yl)acetamide	['N-({4-[(4-methoxypyrimidin-2-yl)amino]phenyl}methyl)-N-(propan-2-yl)acetamide']	314.174276	1.707359999999999	positive	enamdisc	pluskal_enamine_5007_C11_id
ANJWSWAHSXGHAZ-UHFFFAOYSA-N	ANJWSWAHSXGHAZ	Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2OC(C)C1	Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2OC(C)C1	Z2230173755	['Z2230173755', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one', 'Z2230173755', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one', None]	299.163377	1.69749	positive	enamdisc	pluskal_enamine_5007_C11_id
IGMBWAFONNTIHW-ROUUACIJSA-N	IGMBWAFONNTIHW	CCc1cc(NC(=O)C2OCC(=O)N(C)C2c2cn(C)nc2)ccc1C	CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cn(C)nc2)ccc1C	rac-(2R,3R)-N-(3-ethyl-4-methylphenyl)-4-methyl-3-(1-methyl-1H-pyrazol-4-yl)-5-oxomorpholine-2-carboxamide	['rac-(2R,3R)-N-(3-ethyl-4-methylphenyl)-4-methyl-3-(1-methyl-1H-pyrazol-4-yl)-5-oxomorpholine-2-carboxamide']	356.184841	1.2831799999999998	positive	enamdisc	pluskal_enamine_5007_C11_id
GOFSPIKZHNLFFL-UHFFFAOYSA-N	GOFSPIKZHNLFFL	COCC(C)(C)C(=O)N1CCc2c(C1)nnn2-c1ccccc1	COCC(C)(C)C(=O)N1CCc2c(C1)nnn2-c1ccccc1	Z2230500272	['Z2230500272', '3-methoxy-2,2-dimethyl-1-{1-phenyl-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridin-5-yl}propan-1-one', 'Z2230500272', '3-methoxy-2,2-dimethyl-1-{1-phenyl-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridin-5-yl}propan-1-one', None]	314.174276	1.5251699999999997	positive	enamdisc	pluskal_enamine_5007_C12_id
ORQMIWDDSVJRHO-UHFFFAOYSA-N	ORQMIWDDSVJRHO	O=C(NCc1cscc1)c1cc(-c2cc3c(cc2)OCO3)n[nH]1	O=C(NCc1cscc1)c1cc(-c2cc3c(cc2)OCO3)n[nH]1	Z649993834	['Z649993834', '3-(1,3-dioxaindan-5-yl)-N-[(thiophen-3-yl)methyl]-1H-pyrazole-5-carboxamide', 'Z649993834', '3-(1,3-dioxaindan-5-yl)-N-[(thiophen-3-yl)methyl]-1H-pyrazole-5-carboxamide', None]	327.067762	1.38264	both	enamdisc	pluskal_enamine_5007_C12_id
ZAFVUDYJMDLQCC-UHFFFAOYSA-N	ZAFVUDYJMDLQCC	NC(=O)c1cc(NC(=O)C2COc3ccccc32)ccc1	NC(=O)c1cc(NC(=O)C2COc3ccccc32)ccc1	AKOS033153787	['AKOS033153787', 'Z1192426969', 'N-(3-carbamoylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide', 'AKOS033153787', 'N-(3-carbamoylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide', None]	282.100442	0.9477599999999996	both	enamdisc	pluskal_enamine_5007_C12_id
SVMIVGQGKBJXOY-UHFFFAOYSA-N	SVMIVGQGKBJXOY	O=C(O)CCNC(=O)c1cc(-n2ccnc2)ccc1	O=C(O)CCNC(=O)c1cc(-n2ccnc2)ccc1	Z1455074136	['Z1455074136', '3-{[3-(1H-imidazol-1-yl)phenyl]formamido}propanoic acid', 'Z1455074136', '3-{[3-(1H-imidazol-1-yl)phenyl]formamido}propanoic acid', None]	259.095691	0.8320799999999995	both	enamdisc	pluskal_enamine_5007_C12_id
BIMFOLJNCVGYHT-UHFFFAOYSA-N	BIMFOLJNCVGYHT	Cc1nn(C)c(C(=O)Nc2cc(N3CCCCC3)c(C(N)=O)cc2)c1	Cc1nn(C)c(C(=O)Nc2cc(N3CCCCC3)c(C(N)=O)cc2)c1	Z1192976079	['Z1192976079', 'N-[4-carbamoyl-3-(piperidin-1-yl)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide', 'Z1192976079', 'N-[4-carbamoyl-3-(piperidin-1-yl)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide', None]	341.185175	1.1446700000000003	both	enamdisc	pluskal_enamine_5007_C12_id
ANDRLRXWBWACLU-UHFFFAOYSA-N	ANDRLRXWBWACLU	CCOc1c(N2CCN(c3ncnc(C)c3)CC2)nccc1	CCOc1c(N2CCN(c3ncnc(C)c3)CC2)nccc1	AKOS034073691	"['AKOS034073691' 'Z2900717551'
 '4-[4-(3-Ethoxypyridin-2-yl)piperazin-1-yl]-6-methylpyrimidine']"	299.17461	0.6269800000000001	positive	enamdisc	pluskal_enamine_5007_C12_id
UBBSYLXGXDFTHB-UHFFFAOYSA-N	UBBSYLXGXDFTHB	COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1	COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1	Z1014982938	['Z1014982938', 'methyl 3-{[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]formamido}-2-methylpropanoate', 'Z1014982938', 'methyl 3-{[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]formamido}-2-methylpropanoate', None]	386.080012	2.4685900000000007	both	enamdisc	pluskal_enamine_5007_C12_id
MENHONIDPQPHSU-UHFFFAOYSA-N	MENHONIDPQPHSU	CC(C)C1CN(C(=O)C2CCN(c3ncc(C#N)cc3)CC2)CCCO1	CC(C)C1CN(C(=O)C2CCN(c3ncc(C#N)cc3)CC2)CCCO1	Z2232891372	['Z2232891372', '6-{4-[2-(propan-2-yl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl}pyridine-3-carbonitrile', 'Z2232891372', '6-{4-[2-(propan-2-yl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl}pyridine-3-carbonitrile', None]	356.221226	2.0078599999999995	positive	enamdisc	pluskal_enamine_5007_C12_id
OUFJRJOQUODZSG-UHFFFAOYSA-N	OUFJRJOQUODZSG	O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ncncc2)CC1	O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ncncc2)CC1	AKOS032129712	['AKOS032129712', 'Z2334855052', '4-[1-(1-cyclohexanecarbonylazetidine-3-carbonyl)piperidin-4-yl]pyrimidine', 'AKOS032129712', '4-[1-(1-cyclohexanecarbonylazetidine-3-carbonyl)piperidin-4-yl]pyrimidine', None]	356.221226	2.16659	positive	enamdisc	pluskal_enamine_5007_C13_id
GLRFCJFONRWPDW-UHFFFAOYSA-N	GLRFCJFONRWPDW	O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1	O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1	Z1021956942	['Z1021956942', '2,3-difluoro-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]benzamide', 'Z1021956942', '2,3-difluoro-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]benzamide', None]	327.118319	2.823570000000002	positive	enamdisc	pluskal_enamine_5007_C13_id
IWSHAOQLAOJXDO-UHFFFAOYSA-N	IWSHAOQLAOJXDO	Cn1nccc1S(=O)(=O)N1CCCC1CCO	Cn1nccc1S(=O)(=O)N1CCCC1CCO	Z1744941858	['Z1744941858', '2-{1-[(1-methyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-2-yl}ethan-1-ol', 'Z1744941858', '2-{1-[(1-methyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-2-yl}ethan-1-ol', None]	259.099062	-0.1524099999999996	missing	enamdisc	pluskal_enamine_5007_C13_id
YGTPAIPBFUKGOF-UHFFFAOYSA-N	YGTPAIPBFUKGOF	CC(C)c1n[nH]c(CN2CCN(c3c4[nH]c(=O)[nH]c4ccc3)CC2)n1	CC(C)c1n[nH]c(CN2CCN(c3c4[nH]c(=O)[nH]c4ccc3)CC2)n1	Z2953760231	['Z2953760231', '4-(4-{[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z2953760231', '4-(4-{[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	341.196408	1.40134	both	enamdisc	pluskal_enamine_5007_C13_id
VTCSXQFTKTVTCF-UHFFFAOYSA-N	VTCSXQFTKTVTCF	CC(C)Cc1cc(N2CCC(Cc3nncn3C)CC2)ncn1	CC(C)Cc1cc(N2CCC(Cc3nncn3C)CC2)ncn1	Z3077929199	['Z3077929199', '4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-6-(2-methylpropyl)pyrimidine', 'Z3077929199', '4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-6-(2-methylpropyl)pyrimidine', None]	314.221895	1.7726699999999995	positive	enamdisc	pluskal_enamine_5007_C13_id
ACSALFRZGTUHRF-UHFFFAOYSA-N	ACSALFRZGTUHRF	CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O	CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O	Z1985561318	['Z1985561318', '2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]acetamide', 'Z1985561318', '2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]acetamide', None]	386.141262	0.8185699999999998	both	enamdisc	pluskal_enamine_5007_C13_id
SYOBBLXDMXTLLR-UHFFFAOYSA-N	SYOBBLXDMXTLLR	O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1	O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1	Z1138435544	['Z1138435544', '2-cyclopropyl-N-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}acetamide', 'Z1138435544', '2-cyclopropyl-N-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}acetamide', None]	300.060234	1.1578800000000002	both	enamdisc	pluskal_enamine_5007_C13_id
WYNIZGVFLPMKMJ-UHFFFAOYSA-N	WYNIZGVFLPMKMJ	CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cnccc1	CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cnccc1	Z1948782043	['Z1948782043', '1-methanesulfonyl-N-[1-(pyridin-3-yl)ethyl]cyclobutane-1-carboxamide', 'Z1948782043', '1-methanesulfonyl-N-[1-(pyridin-3-yl)ethyl]cyclobutane-1-carboxamide', None]	282.103813	1.1713899999999997	both	enamdisc	pluskal_enamine_5007_C13_id
UQZBTSYPLSWBOO-UHFFFAOYSA-N	UQZBTSYPLSWBOO	CCOc1c(OC)cc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1	CCOc1c(OC)cc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1	AKOS034578818	"['AKOS034578818' 'Z765608560'
 'N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide']"	386.184172	1.96376	positive	enamdisc	pluskal_enamine_5007_C14_id
UOZYJVJLPQHEFT-UHFFFAOYSA-N	UOZYJVJLPQHEFT	CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1	CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1	Z2158069208	['Z2158069208', '1-{4-[(4-ethoxypyridin-3-yl)sulfonyl]-1,4-diazepan-1-yl}ethan-1-one', 'Z2158069208', '1-{4-[(4-ethoxypyridin-3-yl)sulfonyl]-1,4-diazepan-1-yl}ethan-1-one', None]	327.125277	0.1527800000000003	positive	enamdisc	pluskal_enamine_5007_C14_id
GRGLZDSGMQYCLJ-UHFFFAOYSA-N	GRGLZDSGMQYCLJ	Cn1cnc(S(=O)(=O)NCC(Cc2ccccc2Cl)C(=O)O)c1	Cn1cnc(S(=O)(=O)NCC(Cc2ccccc2Cl)C(=O)O)c1	Z1738540364	['Z1738540364', '2-[(2-chlorophenyl)methyl]-3-(1-methyl-1H-imidazole-4-sulfonamido)propanoic acid', 'Z1738540364', '2-[(2-chlorophenyl)methyl]-3-(1-methyl-1H-imidazole-4-sulfonamido)propanoic acid', None]	357.055005	1.1325799999999997	both	enamdisc	pluskal_enamine_5007_C14_id
GAMMIMWWEJJESV-UHFFFAOYSA-N	GAMMIMWWEJJESV	O=C(NCC1(C(F)(F)F)CC1)N1CCS(=O)(=O)CC1	O=C(NCC1(C(F)(F)F)CC1)N1CCS(=O)(=O)CC1	Z2069916665	['Z2069916665', '1,1-dioxo-N-{[1-(trifluoromethyl)cyclopropyl]methyl}-1lambda6-thiomorpholine-4-carboxamide', 'Z2069916665', '1,1-dioxo-N-{[1-(trifluoromethyl)cyclopropyl]methyl}-1lambda6-thiomorpholine-4-carboxamide', None]	300.075548	0.7689000000000001	negative	enamdisc	pluskal_enamine_5007_C14_id
OVSFTOOPZXMNSJ-UHFFFAOYSA-N	OVSFTOOPZXMNSJ	Cn1nccc1S(=O)(=O)Nc1c(C(=O)O)cc(Cl)cc1	Cn1nccc1S(=O)(=O)Nc1c(C(=O)O)cc(Cl)cc1	5-chloro-2-(1-methyl-1H-pyrazole-5-sulfonamido)benzoic acid	['5-chloro-2-(1-methyl-1H-pyrazole-5-sulfonamido)benzoic acid']	315.008054	1.02917	negative	enamdisc	pluskal_enamine_5007_C14_id
LDOBEDWFCQDZMU-LLVKDONJSA-N	LDOBEDWFCQDZMU	NC1CCN(S(=O)(=O)CC2CCCCC2)C1	N[C@@H]1CCN(S(=O)(=O)CC2CCCCC2)C1	(3R)-1-cyclohexylmethanesulfonylpyrrolidin-3-amine hydrochloride	['(3R)-1-cyclohexylmethanesulfonylpyrrolidin-3-amine hydrochloride']	246.140199	0.9294999999999995	positive	enamdisc	pluskal_enamine_5007_C14_id
UOWJHJJPAKVBJE-UHFFFAOYSA-N	UOWJHJJPAKVBJE	O=C(Nc1ccccc1N1CCCC1)NC1C2CCOC2C12CCC2	O=C(Nc1ccccc1N1CCCC1)NC1C2CCOC2C12CCC2	AKOS033387174	"['AKOS033387174', 'Z1511736106', ""3-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutan]-7-yl}-1-[2-(pyrrolidin-1-yl)phenyl]urea"", 'AKOS033387174', ""3-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutan]-7-yl}-1-[2-(pyrrolidin-1-yl)phenyl]urea"", None]"	341.210327	2.60468	both	enamdisc	pluskal_enamine_5007_C14_id
HCFAXWTVMBLCIR-UHFFFAOYSA-N	HCFAXWTVMBLCIR	CN(C(=O)Cc1c[nH]c2c1cccn2)C1CCOC1	CN(C(=O)Cc1c[nH]c2c1cccn2)C1CCOC1	Z1400974068	['Z1400974068', 'N-methyl-N-(oxolan-3-yl)-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetamide', 'Z1400974068', 'N-methyl-N-(oxolan-3-yl)-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetamide', None]	259.132077	0.8695699999999997	positive	enamdisc	pluskal_enamine_5007_C14_id
SBZIBJWQXLEMBR-UHFFFAOYSA-N	SBZIBJWQXLEMBR	Cc1noc(C2CCN(C(=O)c3n[nH]c(-c4ccco4)c3)CC2)n1	Cc1noc(C2CCN(C(=O)c3n[nH]c(-c4ccco4)c3)CC2)n1	Z804674190	['Z804674190', '[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone', '1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine', 'Z804674190', '1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine', None]	327.133139	1.83677	missing	enamdisc	pluskal_enamine_5007_C15_id
DTUWPGQIYOLWAR-UHFFFAOYSA-N	DTUWPGQIYOLWAR	CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1	CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1	Z1500966800	"['Z1500966800'
 'N-(4-methyloxan-4-yl)-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide']"	282.140199	2.531080000000001	positive	enamdisc	pluskal_enamine_5007_C15_id
KPBGRAGRVAFMQM-UHFFFAOYSA-N	KPBGRAGRVAFMQM	CC(NC(=O)c1ccccc1O)c1nc(C(F)(F)F)n[nH]1	CC(NC(=O)c1ccccc1O)c1nc(C(F)(F)F)n[nH]1	AKOS034123012	['AKOS034123012', '2-hydroxy-N-{1-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide', 'AKOS034123012', '2-hydroxy-N-{1-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide', None]	300.08341	1.3935599999999997	negative	enamdisc	pluskal_enamine_5007_C15_id
GEKIZZCGKMEOTI-UHFFFAOYSA-N	GEKIZZCGKMEOTI	CCc1nn(C)cc1NS(=O)(=O)c1c(F)cc(F)c(C)c1	CCc1nn(C)cc1NS(=O)(=O)c1c(F)cc(F)c(C)c1	N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-2,4-difluoro-5-methylbenzene-1-sulfonamide	['N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-2,4-difluoro-5-methylbenzene-1-sulfonamide']	315.085304	1.77188	both	enamdisc	pluskal_enamine_5007_C15_id
CFLLXTBUUXWYMC-HNNXBMFYSA-N	CFLLXTBUUXWYMC	CCc1c(NC(=O)NC2CCCc3c2nccc3)cnn1CC(C)C	CCc1c(NC(=O)N[C@H]2CCCc3c2nccc3)cnn1CC(C)C	Z2949928525	['Z2949928525', '1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]urea', '3-[5-ethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]urea', 'Z2949928525', '3-[5-ethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]urea', None]	341.22156	3.150860000000001	positive	enamdisc	pluskal_enamine_5007_C15_id
DIJQVSSGDYWQEH-UHFFFAOYSA-N	DIJQVSSGDYWQEH	Cc1c(S(=O)(=O)NCC(Oc2ccc(F)cc2)C(=O)O)n(C)nc1	Cc1c(S(=O)(=O)NCC(Oc2ccc(F)cc2)C(=O)O)n(C)nc1	Z2066031948	['Z2066031948', '3-(1,4-dimethyl-1H-pyrazole-5-sulfonamido)-2-(4-fluorophenoxy)propanoic acid', 'Z2066031948', '3-(1,4-dimethyl-1H-pyrazole-5-sulfonamido)-2-(4-fluorophenoxy)propanoic acid', None]	357.07947	0.05299	both	enamdisc	pluskal_enamine_5007_C15_id
VIFQDHLKYWXJHT-UHFFFAOYSA-N	VIFQDHLKYWXJHT	COc1ccc(C(C)NC(=O)c2nn(C)cc2)cc1	COc1ccc(C(C)NC(=O)c2nn(C)cc2)cc1	Z1066679054	['Z1066679054', 'N-[1-(4-methoxyphenyl)ethyl]-1-methylpyrazole-3-carboxamide', 'N-[1-(4-methoxyphenyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide', 'Z1066679054', 'N-[1-(4-methoxyphenyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide', None]	259.132077	1.3478699999999997	positive	enamdisc	pluskal_enamine_5007_C15_id
OJMCGEDLCZNVRY-GDBMZVCRSA-N	OJMCGEDLCZNVRY	CCc1nnc(C2CC(O)CN2C(=O)c2cc(OC3CCCCC3)ncc2)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc(OC3CCCCC3)ncc2)o1	(3R,5R)-1-[2-(cyclohexyloxy)pyridine-4-carbonyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol	['(3R,5R)-1-[2-(cyclohexyloxy)pyridine-4-carbonyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol']	386.195405	2.06006	positive	enamdisc	pluskal_enamine_5007_C15_id
JULLKNIMSJWYIR-UHFFFAOYSA-N	JULLKNIMSJWYIR	CC(C)c1c(NCc2nc(C#N)cs2)cnn1-c1ccccc1Cl	CC(C)c1c(NCc2nc(C#N)cs2)cnn1-c1ccccc1Cl	Z2170602594	['Z2170602594', '2-({[1-(2-chlorophenyl)-5-(propan-2-yl)-1H-pyrazol-4-yl]amino}methyl)-1,3-thiazole-4-carbonitrile', 'Z2170602594', '2-({[1-(2-chlorophenyl)-5-(propan-2-yl)-1H-pyrazol-4-yl]amino}methyl)-1,3-thiazole-4-carbonitrile', None]	357.081494	3.854630000000003	positive	enamdisc	pluskal_enamine_5007_C16_id
QMMSICASWPRGDP-UHFFFAOYSA-N	QMMSICASWPRGDP	Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1	Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1	Z1260577665	['Z1260577665', '3-methyl-4-(quinoline-6-sulfonamido)benzoic acid', 'Z1260577665', '3-methyl-4-(quinoline-6-sulfonamido)benzoic acid', None]	342.067428	2.01576	both	enamdisc	pluskal_enamine_5007_C16_id
NODXLFJYRGCYSX-UHFFFAOYSA-N	NODXLFJYRGCYSX	COc1c(NC(=O)c2nccc(N3CCOCC3)c2)cc(C)cc1	COc1c(NC(=O)c2nccc(N3CCOCC3)c2)cc(C)cc1	AKOS028481160	['AKOS028481160', 'Z82188444', 'N-(2-methoxy-5-methylphenyl)-4-(morpholin-4-yl)pyridine-2-carboxamide', 'AKOS028481160', 'N-(2-methoxy-5-methylphenyl)-4-(morpholin-4-yl)pyridine-2-carboxamide', None]	327.158292	1.15447	positive	enamdisc	pluskal_enamine_5007_C16_id
PWLLRGAKRXTUDX-UHFFFAOYSA-N	PWLLRGAKRXTUDX	O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1	O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1	3-cyclopentyl-7-[2-(naphthalen-2-yl)cyclopropanecarbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine	['3-cyclopentyl-7-[2-(naphthalen-2-yl)cyclopropanecarbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine']	386.210661	3.6422500000000015	both	enamdisc	pluskal_enamine_5007_C16_id
RUYISCSYUOAFEX-UHFFFAOYSA-N	RUYISCSYUOAFEX	CN(CCC#N)C(=O)C(=O)Nc1nccc(C(F)(F)F)c1	CN(CCC#N)C(=O)C(=O)Nc1nccc(C(F)(F)F)c1	Z2022324436	"['Z2022324436', ""N-(2-cyanoethyl)-N-methyl-N'-[4-(trifluoromethyl)pyridin-2-yl]ethanediamide"", 'Z2022324436', ""N-(2-cyanoethyl)-N-methyl-N'-[4-(trifluoromethyl)pyridin-2-yl]ethanediamide"", None]"	300.08341	0.97566	both	enamdisc	pluskal_enamine_5007_C16_id
VITRITCTMLGGEJ-UHFFFAOYSA-N	VITRITCTMLGGEJ	CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1	CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1	AKOS012299009	['AKOS012299009', '1H-indazol-3-yl-(2-methyl-1,4-oxazepan-4-yl)methanone', 'Z1069690700', '3-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-indazole', 'AKOS012299009', '3-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-indazole', None]	259.132077	1.33077	both	enamdisc	pluskal_enamine_5007_C16_id
MWKBFDDABJRKKV-UHFFFAOYSA-N	MWKBFDDABJRKKV	CN(C)c1cccc(C(=O)Nc2nccnc2C2CC2)c1	CN(C)c1cccc(C(=O)Nc2nccnc2C2CC2)c1	Z3001976455	['Z3001976455', 'N-(3-cyclopropylpyrazin-2-yl)-3-(dimethylamino)benzamide', 'Z3001976455', 'N-(3-cyclopropylpyrazin-2-yl)-3-(dimethylamino)benzamide', None]	282.148061	1.80166	positive	enamdisc	pluskal_enamine_5007_C16_id
VTZKFUMVKACQGJ-JTQLQIEISA-N	VTZKFUMVKACQGJ	CC(O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1	C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1	Z2056044912	['Z2056044912', 'N-(3-chloro-5-fluorophenyl)-4-[(2S)-2-hydroxypropyl]piperazine-1-carboxamide', 'Z2056044912', 'N-(3-chloro-5-fluorophenyl)-4-[(2S)-2-hydroxypropyl]piperazine-1-carboxamide', None]	315.114983	1.62879	both	enamdisc	pluskal_enamine_5007_C16_id
BWYGLYJNVYSGHP-UHFFFAOYSA-N	BWYGLYJNVYSGHP	O=S(=O)(c1cn(-c2ccccc2)nc1)N1CCOc2c1cncc2	O=S(=O)(c1cn(-c2ccccc2)nc1)N1CCOc2c1cncc2	1-phenyl-4-{2H,3H,4H-pyrido[4,3-b][1,4]oxazine-4-sulfonyl}-1H-pyrazole	['1-phenyl-4-{2H,3H,4H-pyrido[4,3-b][1,4]oxazine-4-sulfonyl}-1H-pyrazole']	342.078661	0.7139599999999999	positive	enamdisc	pluskal_enamine_5007_C17_id
ZMTITCNESFVNIK-UHFFFAOYSA-N	ZMTITCNESFVNIK	CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O	CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O	Z1551622915	['Z1551622915', '4-{[N-methyl-3-(2-oxopyrrolidin-1-yl)propanamido]methyl}-N-phenylpiperidine-1-carboxamide', 'Z1551622915', '4-{[N-methyl-3-(2-oxopyrrolidin-1-yl)propanamido]methyl}-N-phenylpiperidine-1-carboxamide', None]	386.231791	2.0207899999999994	both	enamdisc	pluskal_enamine_5007_C17_id
ZAMAYCFMYYCODI-UHFFFAOYSA-N	ZAMAYCFMYYCODI	CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1	CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1	Z1514088001	['Z1514088001', '3-(1-methylcyclobutyl)-1-(2-phenylpyrimidin-5-yl)urea', 'Z1514088001', '3-(1-methylcyclobutyl)-1-(2-phenylpyrimidin-5-yl)urea', None]	282.148061	2.447070000000001	both	enamdisc	pluskal_enamine_5007_C17_id
VJJZAWIGWXRLLS-LSDHHAIUSA-N	VJJZAWIGWXRLLS	CC(C)n1ccc(C(=O)N2CC(C(=O)O)C(c3ccccc3)C2)n1	CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1	AKOS034809572	['AKOS034809572', 'Z2205479560', '(3S,4R)-4-phenyl-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid', '(3S,4R)-4-phenyl-1-[1-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid', 'AKOS034809572', '(3S,4R)-4-phenyl-1-[1-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid', None]	327.158292	2.29498	both	enamdisc	pluskal_enamine_5007_C17_id
KYTNYBIOPSIUSM-UHFFFAOYSA-N	KYTNYBIOPSIUSM	O=C(c1cc2c(cc1)[nH]nc2)N1CCC(CO)CC1	O=C(c1cc2c(cc1)[nH]nc2)N1CCC(CO)CC1	methanone,[4-(hydroxymethyl)-1-piperidinyl]-1h-indazol-5-yl-	['methanone,[4-(hydroxymethyl)-1-piperidinyl]-1h-indazol-5-yl-', 'AKOS005785214', 'Z635049352', '[4-(hydroxymethyl)piperidin-1-yl]-(1H-indazol-5-yl)methanone', '[1-(1H-indazole-5-carbonyl)piperidin-4-yl]methanol', 'methanone,[4-(hydroxymethyl)-1-piperidinyl]-1h-indazol-5-yl-', '[1-(1H-indazole-5-carbonyl)piperidin-4-yl]methanol', None]	259.132077	0.92427	positive	enamdisc	pluskal_enamine_5007_C17_id
HJKNRMZOACCFLX-UHFFFAOYSA-N	HJKNRMZOACCFLX	O=S(=O)(NC1CCC(O)CC1)c1cn(C2CCOC2)nc1	O=S(=O)(NC1CCC(O)CC1)c1cn(C2CCOC2)nc1	Z1508235377	['Z1508235377', '1-(oxolan-3-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-4-sulfonamide', 'Z1508235377', '1-(oxolan-3-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-4-sulfonamide', None]	315.125277	0.3182899999999993	negative	enamdisc	pluskal_enamine_5007_C17_id
COMISEGZKWXXGJ-UHFFFAOYSA-N	COMISEGZKWXXGJ	Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1	Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1	AKOS025622798	['AKOS025622798', 'Z1455176263', '1-[1-(3-methylphenyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidine-3-carboxylic acid', 'AKOS025622798', '1-[1-(3-methylphenyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidine-3-carboxylic acid', None]	300.12224	0.8229899999999997	both	enamdisc	pluskal_enamine_5007_C17_id
NUXZJORYDWMFPD-UHFFFAOYSA-N	NUXZJORYDWMFPD	COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1	COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1	Z1023532364	['Z1023532364', 'N-{2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide', 'Z1023532364', 'N-{2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide', None]	357.114712	2.3347700000000007	positive	enamdisc	pluskal_enamine_5007_C17_id
VZUJQMHOXCTSQA-UHFFFAOYSA-N	VZUJQMHOXCTSQA	Cc1noc(CNC(=O)N2CCC(C(=O)Nc3cc4c(cc3)OCO4)CC2)n1	Cc1noc(CNC(=O)N2CCC(C(=O)Nc3cc4c(cc3)OCO4)CC2)n1	AKOS033010737	['AKOS033010737', 'Z1056001070', 'N4-(1,3-dioxaindan-5-yl)-N1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1,4-dicarboxamide', 'AKOS033010737', 'N4-(1,3-dioxaindan-5-yl)-N1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1,4-dicarboxamide', None]	387.154269	0.2521700000000006	both	enamdisc	pluskal_enamine_5007_C18_id
GFPCRVCWRRZACA-UHFFFAOYSA-N	GFPCRVCWRRZACA	CCC(CC)Nc1nn2c(-c3ccccn3)nnc2cc1	CCC(CC)Nc1nn2c(-c3ccccn3)nnc2cc1	AKOS034103883	['AKOS034103883', 'Z2967449736', 'N-(pentan-3-yl)-3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', 'AKOS034103883', 'N-(pentan-3-yl)-3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', None]	282.159295	1.81196	both	enamdisc	pluskal_enamine_5007_C18_id
HFTJQWAAHQYEET-UHFFFAOYSA-N	HFTJQWAAHQYEET	C#CCNC(=O)c1c2cnn(Cc3ccco3)c2nc(-c2cnccc2)c1	C#CCNC(=O)c1c2cnn(Cc3ccco3)c2nc(-c2cnccc2)c1	Z235994728	['Z235994728', '1-[(furan-2-yl)methyl]-N-(prop-2-yn-1-yl)-6-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', 'Z235994728', '1-[(furan-2-yl)methyl]-N-(prop-2-yn-1-yl)-6-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', None]	357.122575	1.5797399999999997	both	enamdisc	pluskal_enamine_5007_C18_id
PYNQHPJXHUOEPQ-UHFFFAOYSA-N	PYNQHPJXHUOEPQ	COCc1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12	COCc1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12	AKOS008784390	['AKOS008784390', 'N-[2-(methoxymethyl)phenyl]-3-methylquinoline-8-sulfonamide', 'AKOS008784390', 'N-[2-(methoxymethyl)phenyl]-3-methylquinoline-8-sulfonamide', None]	342.103813	2.46396	positive	enamdisc	pluskal_enamine_5007_C18_id
WLKPMMNYMMPOQT-UHFFFAOYSA-N	WLKPMMNYMMPOQT	CCCOc1nc2ccccc2cc1C(=O)N1CCCNC(=O)C1	CCCOc1nc2ccccc2cc1C(=O)N1CCCNC(=O)C1	AKOS034089695	['AKOS034089695', '4-(2-propoxyquinoline-3-carbonyl)-1,4-diazepan-2-one', 'AKOS034089695', '4-(2-propoxyquinoline-3-carbonyl)-1,4-diazepan-2-one', None]	327.158292	1.0401599999999998	positive	enamdisc	pluskal_enamine_5007_C18_id
VSKCLSHIJKUMCM-UHFFFAOYSA-N	VSKCLSHIJKUMCM	CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1	CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1	Z2231314583	['Z2231314583', '[1-(1-tert-butyl-1H-1,2,3-triazole-4-carbonyl)-2,3-dihydro-1H-indol-3-yl]methanol', 'Z2231314583', '[1-(1-tert-butyl-1H-1,2,3-triazole-4-carbonyl)-2,3-dihydro-1H-indol-3-yl]methanol', None]	300.158626	1.27937	positive	enamdisc	pluskal_enamine_5007_C18_id
PZCXSEPWJOWLOJ-UHFFFAOYSA-N	PZCXSEPWJOWLOJ	CC1CN(C(=O)c2cc(N3CCC(C)C3)ncc2)C1	CC1CN(C(=O)c2cc(N3CCC(C)C3)ncc2)C1	Z2014367115	['Z2014367115', '4-(3-methylazetidine-1-carbonyl)-2-(3-methylpyrrolidin-1-yl)pyridine', 'Z2014367115', '4-(3-methylazetidine-1-carbonyl)-2-(3-methylpyrrolidin-1-yl)pyridine', None]	259.168462	1.58438	positive	enamdisc	pluskal_enamine_5007_C18_id
IKLHQDJRAGZHLF-UHFFFAOYSA-N	IKLHQDJRAGZHLF	NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1	NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1	Z1527512915	['Z1527512915', 'N-(1-carbamoylcyclohexyl)-6-fluoroquinoline-3-carboxamide', 'Z1527512915', 'N-(1-carbamoylcyclohexyl)-6-fluoroquinoline-3-carboxamide', None]	315.138305	1.80877	both	enamdisc	pluskal_enamine_5007_C18_id
ILYTXATWXOPNAG-UHFFFAOYSA-N	ILYTXATWXOPNAG	CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1	CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1	AKOS034745106	['AKOS034745106', 'N-(2-{3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2-phenoxyacetamide', 'AKOS034745106', 'N-(2-{3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2-phenoxyacetamide', None]	387.252192	1.6896900000000012	positive	enamdisc	pluskal_enamine_5007_C19_id
BAHRYPWKQVWLEU-UHFFFAOYSA-N	BAHRYPWKQVWLEU	COc1ccccc1N1CCN(C(=O)c2cccn(C)c2=O)CC1	COc1ccccc1N1CCN(C(=O)c2cccn(C)c2=O)CC1	AKOS027598034	['AKOS027598034', 'Z1127026382', '3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one', 'AKOS027598034', '3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one', None]	327.158292	1.35846	positive	enamdisc	pluskal_enamine_5007_C19_id
YUCVXVAKKUTAKG-UHFFFAOYSA-N	YUCVXVAKKUTAKG	CCc1nc(CC(=O)N2CCC(c3ccccn3)CC2)cs1	CCc1nc(CC(=O)N2CCC(c3ccccn3)CC2)cs1	AKOS033386568	['AKOS033386568', 'Z1510568055', '2-(2-ethyl-1,3-thiazol-4-yl)-1-[4-(pyridin-2-yl)piperidin-1-yl]ethan-1-one', 'AKOS033386568', '2-(2-ethyl-1,3-thiazol-4-yl)-1-[4-(pyridin-2-yl)piperidin-1-yl]ethan-1-one', None]	315.140533	2.8850700000000016	positive	enamdisc	pluskal_enamine_5007_C19_id
OBWHTJVSYBXRLC-LLVKDONJSA-N	OBWHTJVSYBXRLC	Cn1c(N2CCC(NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O	Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O	Z3686161516	['Z3686161516', 'N-[(3R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]pyrrolidine-1-sulfonamide', 'Z3686161516', 'N-[(3R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]pyrrolidine-1-sulfonamide', None]	357.147075	0.0120700000000015	both	enamdisc	pluskal_enamine_5007_C19_id
DHIOSDJYFFQJJP-UHFFFAOYSA-N	DHIOSDJYFFQJJP	Cc1c(NC(=O)N2CCC3(CCCC3)C2)cncc1	Cc1c(NC(=O)N2CCC3(CCCC3)C2)cncc1	Z1531409227	['Z1531409227', 'N-(4-methylpyridin-3-yl)-2-azaspiro[4.4]nonane-2-carboxamide', 'Z1531409227', 'N-(4-methylpyridin-3-yl)-2-azaspiro[4.4]nonane-2-carboxamide', None]	259.168462	2.752700000000001	positive	enamdisc	pluskal_enamine_5007_C19_id
GXDWHWDRLDXGLH-JTQLQIEISA-N	GXDWHWDRLDXGLH	CC(CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1	C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1	AKOS034825629	['AKOS034825629', 'Z3074710010', '5-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-{[(1-methyl-1H-pyrazol-3-yl)methyl]amino}benzene-1-sulfonamide', 'AKOS034825629', '5-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-{[(1-methyl-1H-pyrazol-3-yl)methyl]amino}benzene-1-sulfonamide', None]	342.11619	0.2870700000000001	both	enamdisc	pluskal_enamine_5007_C19_id
LZUFFXZMTKVONU-UHFFFAOYSA-N	LZUFFXZMTKVONU	CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)CC1CC1	CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)CC1CC1	AKOS014318461	['AKOS014318461', 'Z1255455807', '4-[[cyclopropylmethylsulfonyl(methyl)amino]methyl]benzoic acid', '4-[(N-methylcyclopropylmethanesulfonamido)methyl]benzoic acid', 'AKOS014318461', '4-[(N-methylcyclopropylmethanesulfonamido)methyl]benzoic acid', None]	283.087829	1.4469800000000002	negative	enamdisc	pluskal_enamine_5007_C19_id
GJXHCZMARQTWOA-UHFFFAOYSA-N	GJXHCZMARQTWOA	CC(=O)N(C)CC(=O)N1CCCc2c3ncn(C)c3ccc21	CC(=O)N(C)CC(=O)N1CCCc2c3ncn(C)c3ccc21	AKOS034140022	['AKOS034140022', 'Z3068691781', 'N-methyl-N-[2-(3-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl)-2-oxoethyl]acetamide', 'N-methyl-N-(2-{3-methyl-3H,6H,7H,8H,9H-imidazo[4,5-f]quinolin-6-yl}-2-oxoethyl)acetamide', 'AKOS034140022', 'N-methyl-N-(2-{3-methyl-3H,6H,7H,8H,9H-imidazo[4,5-f]quinolin-6-yl}-2-oxoethyl)acetamide', None]	300.158626	0.4670600000000005	positive	enamdisc	pluskal_enamine_5007_C19_id
ICEAIHCHJIUJCD-UHFFFAOYSA-N	ICEAIHCHJIUJCD	O=C(C1CC1)N1CCn2c(nnc2C(F)(F)F)C1	O=C(C1CC1)N1CCn2c(nnc2C(F)(F)F)C1	AKOS013918967	['AKOS013918967', 'Z1238611709', 'cyclopropyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone', '7-cyclopropanecarbonyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine', 'AKOS013918967', '7-cyclopropanecarbonyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine', None]	260.088496	0.9396800000000002	both	enamdisc	pluskal_enamine_5007_C20_id
HLBSACRQCORDME-UHFFFAOYSA-N	HLBSACRQCORDME	CN(C)C(=O)C1CCCN1C(=O)c1ccc(Cn2cncn2)cc1	CN(C)C(=O)C1CCCN1C(=O)c1ccc(Cn2cncn2)cc1	AKOS033847037	['AKOS033847037', 'Z228203172', 'N,N-dimethyl-1-{4-[(1H-1,2,4-triazol-1-yl)methyl]benzoyl}pyrrolidine-2-carboxamide', 'AKOS033847037', 'N,N-dimethyl-1-{4-[(1H-1,2,4-triazol-1-yl)methyl]benzoyl}pyrrolidine-2-carboxamide', None]	327.169525	0.9097799999999991	positive	enamdisc	pluskal_enamine_5007_C20_id
RHCSFYIGTUYEDI-UHFFFAOYSA-N	RHCSFYIGTUYEDI	CN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])cc1	CN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])cc1	AKOS005271830	['AKOS005271830', 'Z103376056', '3-methyl-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one', '3-Methyl-2-(4-nitrophenyl)-2,3-dihydro-4(1 h)-quinazolinone', '3-methyl-2-(4-nitrophenyl)-2,3-dihydro-4(1 h )-quinazolinone', '3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-4-one', 'AKOS005271830', '3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-4-one', None]	283.095691	1.92046	negative	enamdisc	pluskal_enamine_5007_C20_id
KHOMRICYCOMTQX-UHFFFAOYSA-N	KHOMRICYCOMTQX	Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1	Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1	3-methyl-4-{[2-(1,4-oxazepan-4-yl)ethyl]sulfamoyl}benzoic acid	['3-methyl-4-{[2-(1,4-oxazepan-4-yl)ethyl]sulfamoyl}benzoic acid']	342.124943	0.4763900000000009	both	enamdisc	pluskal_enamine_5007_C20_id
OKFMOHFYBRAFFK-UHFFFAOYSA-N	OKFMOHFYBRAFFK	COC1(C(=O)Nc2nn(-c3ccccc3)c(C)c2)CCOCC1	COC1(C(=O)Nc2nn(-c3ccccc3)c(C)c2)CCOCC1	Z2033567059	['Z2033567059', '4-methoxy-N-(5-methyl-1-phenyl-1H-pyrazol-3-yl)oxane-4-carboxamide', 'Z2033567059', '4-methoxy-N-(5-methyl-1-phenyl-1H-pyrazol-3-yl)oxane-4-carboxamide', None]	315.158292	1.68949	positive	enamdisc	pluskal_enamine_5007_C20_id
HOXDKXGZSFCMAZ-UHFFFAOYSA-N	HOXDKXGZSFCMAZ	Cc1c(C)oc(CN2CCC(CNC(=O)c3cn(C)nc3C(C)(C)C)CC2)n1	Cc1c(C)oc(CN2CCC(CNC(=O)c3cn(C)nc3C(C)(C)C)CC2)n1	Z1565820340	['Z1565820340', '3-tert-butyl-N-({1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methyl)-1-methyl-1H-pyrazole-4-carboxamide', 'Z1565820340', '3-tert-butyl-N-({1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methyl)-1-methyl-1H-pyrazole-4-carboxamide', None]	387.263425	2.6908900000000004	both	enamdisc	pluskal_enamine_5007_C20_id
KQBRGWNDOQLCGP-UHFFFAOYSA-N	KQBRGWNDOQLCGP	Cn1cc2c(n1)CCCC2NC(=O)C1(c2cc(F)ccc2)CCOCC1	Cn1cc2c(n1)CCCC2NC(=O)C1(c2cc(F)ccc2)CCOCC1	Z2012804403	['Z2012804403', '4-(3-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)oxane-4-carboxamide', 'Z2012804403', '4-(3-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)oxane-4-carboxamide', None]	357.185255	2.6370700000000005	positive	enamdisc	pluskal_enamine_5007_C20_id
WGJVHGQOLDZHRE-UHFFFAOYSA-N	WGJVHGQOLDZHRE	CC(=O)N1CCC(C(=O)NC2CCC2)(c2ccccc2)CC1	CC(=O)N1CCC(C(=O)NC2CCC2)(c2ccccc2)CC1	Z1148665675	['Z1148665675', '1-acetyl-N-cyclobutyl-4-phenylpiperidine-4-carboxamide', 'Z1148665675', '1-acetyl-N-cyclobutyl-4-phenylpiperidine-4-carboxamide', None]	300.183778	2.18069	positive	enamdisc	pluskal_enamine_5007_C20_id
NSVDSHKJYIGINU-IROOXBOJSA-N	NSVDSHKJYIGINU	OC1CC(Cn2cccn2)CC1NCc1ccc(OC2CC2)cc1	O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(OC2CC2)cc1	rac-(1R,2R)-2-{[(4-cyclopropoxyphenyl)methyl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol	['rac-(1R,2R)-2-{[(4-cyclopropoxyphenyl)methyl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol']	327.194677	1.83648	positive	enamdisc	pluskal_enamine_5007_C21_id
SFTNPIQQBZIRBS-UHFFFAOYSA-N	SFTNPIQQBZIRBS	COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1	COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1	Z17633597	['Z17633597', 'methyl 4-oxo-4-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)butanoate', 'Z17633597', 'methyl 4-oxo-4-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)butanoate', None]	260.116092	1.5214899999999996	positive	enamdisc	pluskal_enamine_5007_C21_id
WDPKMNWRYHAADT-UHFFFAOYSA-N	WDPKMNWRYHAADT	CC1(NS(=O)(=O)c2c(Cl)c3ccccc3s2)CC1	CC1(NS(=O)(=O)c2c(Cl)c3ccccc3s2)CC1	Z2276481513	['Z2276481513', '3-chloro-N-(1-methylcyclopropyl)-1-benzothiophene-2-sulfonamide', 'Z2276481513', '3-chloro-N-(1-methylcyclopropyl)-1-benzothiophene-2-sulfonamide', None]	300.999798	2.849070000000001	missing	enamdisc	pluskal_enamine_5007_C21_id
YGCJTVYNOWMYCV-UHFFFAOYSA-N	YGCJTVYNOWMYCV	CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1	CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1	Z1260086271	['Z1260086271', 'N-[3-cyclopropyl-1-(1,1-dioxo-1lambda6-thiolan-3-yl)-1H-pyrazol-5-yl]acetamide', 'Z1260086271', 'N-[3-cyclopropyl-1-(1,1-dioxo-1lambda6-thiolan-3-yl)-1H-pyrazol-5-yl]acetamide', None]	283.099062	0.6431799999999996	both	enamdisc	pluskal_enamine_5007_C21_id
ANLLTEQQGDXNFX-UHFFFAOYSA-N	ANLLTEQQGDXNFX	CC1CN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC(c2ccccc2)O1	CC1CN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC(c2ccccc2)O1	Z826361124	['Z826361124', 'N-[(4-methanesulfonylphenyl)methyl]-2-methyl-6-phenylmorpholine-4-carboxamide', 'Z826361124', 'N-[(4-methanesulfonylphenyl)methyl]-2-methyl-6-phenylmorpholine-4-carboxamide', None]	388.145678	2.544270000000001	both	enamdisc	pluskal_enamine_5007_C21_id
MCVGGJOMTDRKSO-JKSUJKDBSA-N	MCVGGJOMTDRKSO	CCc1nc(C#N)cc(N2CCC(C3CCC(C(=O)N(C)C)O3)CC2)n1	CCc1nc(C#N)cc(N2CCC([C@@H]3CC[C@H](C(=O)N(C)C)O3)CC2)n1	Z2761999640	['Z2761999640', '(2R,5S)-5-[1-(6-cyano-2-ethylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethyloxolane-2-carboxamide', 'Z2761999640', '(2R,5S)-5-[1-(6-cyano-2-ethylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethyloxolane-2-carboxamide', None]	357.216475	1.2728499999999998	positive	enamdisc	pluskal_enamine_5007_C21_id
PIBRQQZTWHGNKR-UHFFFAOYSA-N	PIBRQQZTWHGNKR	Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1	Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1	Z2950263589	['Z2950263589', 'N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide', 'Z2950263589', 'N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide', None]	342.13036	2.1199699999999995	both	enamdisc	pluskal_enamine_5007_C21_id
DCCWPUVLXKQMPY-UHFFFAOYSA-N	DCCWPUVLXKQMPY	Cc1c(-c2cc(NC(=O)N3CC4CCCCC4C3)no2)cco1	Cc1c(-c2cc(NC(=O)N3CC4CCCCC4C3)no2)cco1	AKOS033655966	['AKOS033655966', 'N-[5-(2-methylfuran-3-yl)-1,2-oxazol-3-yl]-octahydro-1H-isoindole-2-carboxamide', 'AKOS033655966', 'N-[5-(2-methylfuran-3-yl)-1,2-oxazol-3-yl]-octahydro-1H-isoindole-2-carboxamide', None]	315.158292	3.081580000000001	positive	enamdisc	pluskal_enamine_5007_C21_id
RAXAVDVBVPUOEN-UHFFFAOYSA-N	RAXAVDVBVPUOEN	Cn1ncc(NC2CCC(O)CC2)c(Br)c1=O	Cn1ncc(NC2CCC(O)CC2)c(Br)c1=O	Z1508070083	['Z1508070083', '4-bromo-2-methyl-5-{[(1r,4r)-4-hydroxycyclohexyl]amino}-2,3-dihydropyridazin-3-one', 'Z1508070083', '4-bromo-2-methyl-5-{[(1r,4r)-4-hydroxycyclohexyl]amino}-2,3-dihydropyridazin-3-one', None]	301.042589	1.7774799999999995	positive	enamdisc	pluskal_enamine_5007_C22_id
IQUSYACFBJWODJ-UHFFFAOYSA-N	IQUSYACFBJWODJ	COCC(=O)N1CCN(C(=O)c2cc(NCc3nc(C)cs3)ccc2)CC1	COCC(=O)N1CCN(C(=O)c2cc(NCc3nc(C)cs3)ccc2)CC1	Z3186009802	['Z3186009802', '2-methoxy-1-[4-(3-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}benzoyl)piperazin-1-yl]ethan-1-one', 'Z3186009802', '2-methoxy-1-[4-(3-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}benzoyl)piperazin-1-yl]ethan-1-one', None]	388.156912	1.4496799999999994	positive	enamdisc	pluskal_enamine_5007_C22_id
AJADDNHWWVHKKZ-UHFFFAOYSA-N	AJADDNHWWVHKKZ	CN1Cc2c(cccc2NC(=O)C2(C)COC2)C1=O	CN1Cc2c(cccc2NC(=O)C2(C)COC2)C1=O	AKOS032131844	['AKOS032131844', 'Z2335024912', '3-methyl-N-(2-methyl-1-oxo-2,3-dihydro-1H-isoindol-4-yl)oxetane-3-carboxamide', 'AKOS032131844', '3-methyl-N-(2-methyl-1-oxo-2,3-dihydro-1H-isoindol-4-yl)oxetane-3-carboxamide', None]	260.116092	0.7571699999999999	both	enamdisc	pluskal_enamine_5007_C22_id
JWTNMTNTDWRKNO-UHFFFAOYSA-N	JWTNMTNTDWRKNO	CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1	CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1	Z1033307230	['Z1033307230', '2-(7-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-N-[3-(methylsulfanyl)phenyl]acetamide', 'Z1033307230', '2-(7-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-N-[3-(methylsulfanyl)phenyl]acetamide', None]	342.140199	2.09295	both	enamdisc	pluskal_enamine_5007_C22_id
YIIROCLIBIDYPX-UHFFFAOYSA-N	YIIROCLIBIDYPX	Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccnn1C	Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccnn1C	Z1693165084	['Z1693165084', '1-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-sulfonamide', 'Z1693165084', '1-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-sulfonamide', None]	283.110296	-0.0231999999999998	both	enamdisc	pluskal_enamine_5007_C22_id
HHTHPXSDMDLZQX-UHFFFAOYSA-N	HHTHPXSDMDLZQX	COc1cc2c(cc1)ccc(NCC1(C(N)=O)CCOCC1)n2	COc1cc2c(cc1)ccc(NCC1(C(N)=O)CCOCC1)n2	Z2969571059	['Z2969571059', '4-{[(7-methoxyquinolin-2-yl)amino]methyl}oxane-4-carboxamide', 'Z2969571059', '4-{[(7-methoxyquinolin-2-yl)amino]methyl}oxane-4-carboxamide', None]	315.158292	0.665959999999999	both	enamdisc	pluskal_enamine_5007_C22_id
BNMVRMYEIYXKJP-UHFFFAOYSA-N	BNMVRMYEIYXKJP	CC(C)CC1CC(NC(=O)c2c(-c3ccccc3)[nH]nc2)CCO1	CC(C)CC1CC(NC(=O)c2c(-c3ccccc3)[nH]nc2)CCO1	Z1610887378	['Z1610887378', 'N-[2-(2-methylpropyl)oxan-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide', 'Z1610887378', 'N-[2-(2-methylpropyl)oxan-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide', None]	327.194677	2.9654700000000007	both	enamdisc	pluskal_enamine_5007_C22_id
FFIYWQRJIFLOSB-UHFFFAOYSA-N	FFIYWQRJIFLOSB	O=C(O)c1c(Cl)cc(S(=O)(=O)N2CC(=O)N(CC3CC3)C2)cc1	O=C(O)c1c(Cl)cc(S(=O)(=O)N2CC(=O)N(CC3CC3)C2)cc1	Z1917938791	['Z1917938791', '2-chloro-4-{[3-(cyclopropylmethyl)-4-oxoimidazolidin-1-yl]sulfonyl}benzoic acid', 'Z1917938791', '2-chloro-4-{[3-(cyclopropylmethyl)-4-oxoimidazolidin-1-yl]sulfonyl}benzoic acid', None]	358.03902	1.0758799999999995	negative	enamdisc	pluskal_enamine_5007_C22_id
HIQISBBVUSPYDB-VQIMIIECSA-N	HIQISBBVUSPYDB	Cn1ccnc1C1CN(CCCc2c(F)cccc2F)CC1NC(=O)C1CC1	Cn1ccnc1[C@@H]1CN(CCCc2c(F)cccc2F)C[C@H]1NC(=O)C1CC1	Z3062314033	['Z3062314033', 'N-[(3S,4R)-1-[3-(2,6-difluorophenyl)propyl]-4-(1-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]cyclopropanecarboxamide', 'Z3062314033', 'N-[(3S,4R)-1-[3-(2,6-difluorophenyl)propyl]-4-(1-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]cyclopropanecarboxamide', None]	388.207468	2.5156800000000006	positive	enamdisc	pluskal_enamine_5007_D3_id
YRYSPLPOSYGVMQ-UHFFFAOYSA-N	YRYSPLPOSYGVMQ	CN1CCCC1CNc1nccc(C(F)(F)F)n1	CN1CCCC1CNc1nccc(C(F)(F)F)n1	Z846967452	['Z846967452', 'N-[(1-methylpyrrolidin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine', 'Z846967452', 'N-[(1-methylpyrrolidin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine', None]	260.124881	1.56618	positive	enamdisc	pluskal_enamine_5007_D3_id
MZOZFYWEEFBLDW-UHFFFAOYSA-N	MZOZFYWEEFBLDW	O=C(CN1C(=O)CCC1=O)N1CCN(c2c3cc[nH]c3ncn2)CC1	O=C(CN1C(=O)CCC1=O)N1CCN(c2c3cc[nH]c3ncn2)CC1	Z1039078436	['Z1039078436', '1-[2-oxo-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethyl]pyrrolidine-2,5-dione', 'Z1039078436', '1-[2-oxo-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethyl]pyrrolidine-2,5-dione', None]	342.144038	-1.0535299999999972	positive	enamdisc	pluskal_enamine_5007_D3_id
DRRAEAQMWMXLQD-ZCFIWIBFSA-N	DRRAEAQMWMXLQD	CC(NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O	C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O	AKOS034814899	['AKOS034814899', '(2R)-2-{[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]formamido}propanoic acid', 'AKOS034814899', '(2R)-2-{[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]formamido}propanoic acid', None]	301.067426	1.23237	both	enamdisc	pluskal_enamine_5007_D3_id
CJWAGMGJEBNXOH-UHFFFAOYSA-N	CJWAGMGJEBNXOH	O=S(=O)(CCn1cc(C2CC2)nn1)C1CCCCC1	O=S(=O)(CCn1cc(C2CC2)nn1)C1CCCCC1	Z2983036797	['Z2983036797', '1-[2-(cyclohexanesulfonyl)ethyl]-4-cyclopropyl-1H-1,2,3-triazole', 'Z2983036797', '1-[2-(cyclohexanesulfonyl)ethyl]-4-cyclopropyl-1H-1,2,3-triazole', None]	283.135448	1.8482899999999995	positive	enamdisc	pluskal_enamine_5007_D3_id
DAKKJGUZBLGDLV-UHFFFAOYSA-N	DAKKJGUZBLGDLV	O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1	O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1	Z4108734243	['Z4108734243', '3-[(4-fluorophenyl)methyl]-4-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dihydro-1,2,4-oxadiazol-5-one', 'Z4108734243', '3-[(4-fluorophenyl)methyl]-4-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dihydro-1,2,4-oxadiazol-5-one', None]	358.068903	2.7833500000000013	negative	enamdisc	pluskal_enamine_5007_D3_id
LDZCOIQTSAZYIX-UHFFFAOYSA-N	LDZCOIQTSAZYIX	CCN1CCC(NC(=O)Nc2ccnn2-c2ccccc2C)CC1	CCN1CCC(NC(=O)Nc2ccnn2-c2ccccc2C)CC1	1-(1-ethylpiperidin-4-yl)-3-[1-(2-methylphenyl)-1H-pyrazol-5-yl]urea	['1-(1-ethylpiperidin-4-yl)-3-[1-(2-methylphenyl)-1H-pyrazol-5-yl]urea']	327.20591	2.1611899999999995	both	enamdisc	pluskal_enamine_5007_D3_id
CQNAMXXBGTYWCN-UHFFFAOYSA-N	CQNAMXXBGTYWCN	COc1cccc(-c2nn(C)c(NC(=O)C3CCOCC3)c2)c1	COc1cccc(-c2nn(C)c(NC(=O)C3CCOCC3)c2)c1	Z1542308392	['Z1542308392', 'N-[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]oxane-4-carboxamide', 'Z1542308392', 'N-[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]oxane-4-carboxamide', None]	315.158292	1.2377599999999993	both	enamdisc	pluskal_enamine_5007_D3_id
GHSHGQSTVKYZFR-UHFFFAOYSA-N	GHSHGQSTVKYZFR	COC(C)C(=O)NCc1cc(-n2ccnc2)ncc1	COC(C)C(=O)NCc1cc(-n2ccnc2)ncc1	AKOS034627204	['AKOS034627204', 'Z845681578', 'N-[(2-imidazol-1-ylpyridin-4-yl)methyl]-2-methoxypropanamide', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-2-methoxypropanamide', 'AKOS034627204', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-2-methoxypropanamide', None]	260.127326	0.6736799999999992	both	enamdisc	pluskal_enamine_5007_D4_id
PMAJAFBSQDRBPY-UHFFFAOYSA-N	PMAJAFBSQDRBPY	Cc1cc(F)cc2c1CN(c1c(Cl)cc(C#N)cn1)CC2	Cc1cc(F)cc2c1CN(c1c(Cl)cc(C#N)cn1)CC2	5-chloro-6-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carbonitrile	['5-chloro-6-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carbonitrile']	301.078203	3.017450000000001	missing	enamdisc	pluskal_enamine_5007_D4_id
OIZKCNFNLSJZFI-UHFFFAOYSA-N	OIZKCNFNLSJZFI	CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1	CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1	AKOS033289364	['AKOS033289364', 'N-[2-hydroxy-2-methyl-3-(morpholin-4-yl)propyl]-1-(propan-2-yl)piperidine-4-carboxamide', 'AKOS033289364', 'N-[2-hydroxy-2-methyl-3-(morpholin-4-yl)propyl]-1-(propan-2-yl)piperidine-4-carboxamide', None]	327.252192	0.3062000000000018	both	enamdisc	pluskal_enamine_5007_D4_id
IFYCARCCZAQMMI-UHFFFAOYSA-N	IFYCARCCZAQMMI	CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1	CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1	Z785552690	['Z785552690', 'N-{2-[5-(cyclooctylsulfamoyl)thiophen-2-yl]ethyl}acetamide', 'Z785552690', 'N-{2-[5-(cyclooctylsulfamoyl)thiophen-2-yl]ethyl}acetamide', None]	358.138485	2.6551800000000005	both	enamdisc	pluskal_enamine_5007_D4_id
WBPPWZYQTLUVPH-LWNNLKQOSA-N	WBPPWZYQTLUVPH	CC(NC(=O)NC(c1nccn1C)c1nccn1C)C1CC(C(=O)O)C1(C)C	CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C	Z2711563126	['Z2711563126', 'rac-(1R,3S)-3-[1-({[bis(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)ethyl]-2,2-dimethylcyclobutane-1-carboxylic acid', 'Z2711563126', 'rac-(1R,3S)-3-[1-({[bis(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)ethyl]-2,2-dimethylcyclobutane-1-carboxylic acid', None]	388.222289	1.568179999999999	both	enamdisc	pluskal_enamine_5007_D4_id
MGNNJWFNICOXJH-UHFFFAOYSA-N	MGNNJWFNICOXJH	CCc1nn(C)c2n[nH]c(NC(=O)c3ccc(C)cc3)c12	CCc1nn(C)c2n[nH]c(NC(=O)c3ccc(C)cc3)c12	Z1212628319	['Z1212628319', 'N-{4-ethyl-6-methyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}-4-methylbenzamide', 'Z1212628319', 'N-{4-ethyl-6-methyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}-4-methylbenzamide', None]	283.14331	1.4463599999999996	both	enamdisc	pluskal_enamine_5007_D4_id
XAKOVRFDLAKWKE-YNODCEANSA-N	XAKOVRFDLAKWKE	CC(C)C(NC(=O)C1CCCC(=O)N1)c1nnc2ccccn12	CC(C)C(NC(=O)[C@H]1CCCC(=O)N1)c1nnc2ccccn12	Z1996547255	['Z1996547255', '(2R)-N-(2-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-6-oxopiperidine-2-carboxamide', 'Z1996547255', '(2R)-N-(2-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-6-oxopiperidine-2-carboxamide', None]	315.169525	0.9423799999999992	both	enamdisc	pluskal_enamine_5007_D4_id
XSAXLODVDMKUJG-UHFFFAOYSA-N	XSAXLODVDMKUJG	COCc1ccc(C(=O)NC2CCCN(c3ccccc3F)C2)cc1	COCc1ccc(C(=O)NC2CCCN(c3ccccc3F)C2)cc1	AKOS033414282	['AKOS033414282', 'Z1542398946', 'N-[1-(2-fluorophenyl)piperidin-3-yl]-4-(methoxymethyl)benzamide', 'AKOS033414282', 'N-[1-(2-fluorophenyl)piperidin-3-yl]-4-(methoxymethyl)benzamide', None]	342.174356	2.8808700000000016	positive	enamdisc	pluskal_enamine_5007_D4_id
HRHLLNNVDFNBPZ-UHFFFAOYSA-N	HRHLLNNVDFNBPZ	COc1c(C(=O)O)cc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1	COc1c(C(=O)O)cc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1	2-methoxy-5-[(1-methyl-5-oxopyrrolidin-3-yl)sulfamoyl]benzoic acid	['2-methoxy-5-[(1-methyl-5-oxopyrrolidin-3-yl)sulfamoyl]benzoic acid']	328.072907	-0.722729999999999	both	enamdisc	pluskal_enamine_5007_D5_id
HCWFATYNUXXCCI-UHFFFAOYSA-N	HCWFATYNUXXCCI	O=C(NCC1CCN1Cc1nccs1)c1csc2ccccc12	O=C(NCC1CCN1Cc1nccs1)c1csc2ccccc12	Z3717179053	['Z3717179053', 'N-[[1-(1,3-thiazol-2-ylmethyl)azetidin-2-yl]methyl]-1-benzothiophene-3-carboxamide', 'N-({1-[(1,3-thiazol-2-yl)methyl]azetidin-2-yl}methyl)-1-benzothiophene-3-carboxamide', 'Z3717179053', 'N-({1-[(1,3-thiazol-2-yl)methyl]azetidin-2-yl}methyl)-1-benzothiophene-3-carboxamide', None]	343.081304	2.8242600000000007	positive	enamdisc	pluskal_enamine_5007_D5_id
IZMCSOBGQQIXIT-UHFFFAOYSA-N	IZMCSOBGQQIXIT	CN(C)c1c(OC2CCN(C(=O)C3COCCN3CC3CCC3)C2)cccn1	CN(C)c1c(OC2CCN(C(=O)C3COCCN3CC3CCC3)C2)cccn1	AKOS031382417	['AKOS031382417', 'Z1757221842', '3-({1-[4-(cyclobutylmethyl)morpholine-3-carbonyl]pyrrolidin-3-yl}oxy)-N,N-dimethylpyridin-2-amine', 'AKOS031382417', '3-({1-[4-(cyclobutylmethyl)morpholine-3-carbonyl]pyrrolidin-3-yl}oxy)-N,N-dimethylpyridin-2-amine', None]	388.247441	0.7851800000000015	positive	enamdisc	pluskal_enamine_5007_D5_id
XRZPDOZCZNVPEA-UHFFFAOYSA-N	XRZPDOZCZNVPEA	O=C(NCCc1c(F)cccc1F)C1CCCN1C(=O)c1ccccc1	O=C(NCCc1c(F)cccc1F)C1CCCN1C(=O)c1ccccc1	Z512588296	['Z512588296', '1-benzoyl-N-[2-(2,6-difluorophenyl)ethyl]pyrrolidine-2-carboxamide', 'Z512588296', '1-benzoyl-N-[2-(2,6-difluorophenyl)ethyl]pyrrolidine-2-carboxamide', None]	358.149284	2.818880000000001	positive	enamdisc	pluskal_enamine_5007_D5_id
IDTVDHZDMROSSV-UHFFFAOYSA-N	IDTVDHZDMROSSV	COC(C(=O)Nc1n[nH]nn1)c1ccccc1C(F)(F)F	COC(C(=O)Nc1n[nH]nn1)c1ccccc1C(F)(F)F	Z2954769281	['Z2954769281', '2-methoxy-N-(1H-1,2,3,4-tetrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]acetamide', 'Z2954769281', '2-methoxy-N-(1H-1,2,3,4-tetrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]acetamide', None]	301.078659	1.0546699999999998	negative	enamdisc	pluskal_enamine_5007_D5_id
UCVHBCFUMPKTNV-UHFFFAOYSA-N	UCVHBCFUMPKTNV	Cc1nn(C)c(C(=O)N2CCCC2Cc2ccccc2)c1	Cc1nn(C)c(C(=O)N2CCCC2Cc2ccccc2)c1	AKOS034549773	['AKOS034549773', 'Z735748378', '(2-Benzylpyrrolidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone', '5-(2-benzylpyrrolidine-1-carbonyl)-1,3-dimethyl-1H-pyrazole', 'AKOS034549773', '5-(2-benzylpyrrolidine-1-carbonyl)-1,3-dimethyl-1H-pyrazole', None]	283.168462	2.411690000000001	positive	enamdisc	pluskal_enamine_5007_D5_id
NAYGSALMLSIYGS-UHFFFAOYSA-N	NAYGSALMLSIYGS	CC(=O)N1CCN(c2ncc3CCCCc3n2)CC1	CC(=O)N1CCN(c2ncc3CCCCc3n2)CC1	Z2346699198	['Z2346699198', '1-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)piperazin-1-yl]ethan-1-one', 'Z2346699198', '1-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)piperazin-1-yl]ethan-1-one', None]	260.163711	0.5338699999999998	positive	enamdisc	pluskal_enamine_5007_D5_id
KDPIQCOFRPICRK-UHFFFAOYSA-N	KDPIQCOFRPICRK	CN(Cc1nnc2C(=O)NCCn12)c1nc(C(C)(C)C)ncc1	CN(Cc1nnc2C(=O)NCCn12)c1nc(C(C)(C)C)ncc1	AKOS034061460	['AKOS034061460', 'Z2863938473', '3-{[(2-tert-butylpyrimidin-4-yl)(methyl)amino]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one', 'AKOS034061460', '3-{[(2-tert-butylpyrimidin-4-yl)(methyl)amino]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one', None]	315.180758	0.2006600000000007	both	enamdisc	pluskal_enamine_5007_D5_id
XKWUKAOJAJDSRF-UHFFFAOYSA-N	XKWUKAOJAJDSRF	c1ccc2nc(N3CCC(N4CCNCC4)C3)cnc2c1	c1ccc2nc(N3CCC(N4CCNCC4)C3)cnc2c1	AKOS026818127	['AKOS026818127', 'Z2040454639', '2-[3-(piperazin-1-yl)pyrrolidin-1-yl]quinoxaline', 'AKOS026818127', '2-[3-(piperazin-1-yl)pyrrolidin-1-yl]quinoxaline', None]	283.179696	0.3046700000000004	positive	enamdisc	pluskal_enamine_5007_D6_id
WYDQLQBIIOXUJS-UHFFFAOYSA-N	WYDQLQBIIOXUJS	Cc1cc2c(cc1)C(NS(=O)(=O)c1cc3c(nc1)onc3C)CC2	Cc1cc2c(cc1)C(NS(=O)(=O)c1cc3c(nc1)onc3C)CC2	Z1031129010	['Z1031129010', '3-methyl-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide', 'Z1031129010', '3-methyl-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide', None]	343.099062	2.05017	negative	enamdisc	pluskal_enamine_5007_D6_id
FGYYTQOMSZHSII-UHFFFAOYSA-N	FGYYTQOMSZHSII	CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1	CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1	AKOS034103882	['AKOS034103882', 'Z2967449629', '3-(cyclopropylmethyl)-N-pentan-3-yltriazolo[4,5-d]pyrimidin-7-amine', '3-(cyclopropylmethyl)-N-(pentan-3-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine', 'AKOS034103882', '3-(cyclopropylmethyl)-N-(pentan-3-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine', None]	260.174945	1.42277	positive	enamdisc	pluskal_enamine_5007_D6_id
RBHJFFDJQMEOCK-UHFFFAOYSA-N	RBHJFFDJQMEOCK	CCC1(CC)NC(=O)N(CC(=O)Nc2cc3c(cc2)CCNC3=O)C1=O	CCC1(CC)NC(=O)N(CC(=O)Nc2cc3c(cc2)CCNC3=O)C1=O	CHEMBL4929205	['CHEMBL4929205', 'AKOS033172459', 'Z1222669403', '2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide', 'CHEMBL4929205', '2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide', None]	358.164105	0.5315700000000003	both	enamdisc	pluskal_enamine_5007_D6_id
XAZHGLCBZAGZII-UHFFFAOYSA-N	XAZHGLCBZAGZII	CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCCC1C1CCCC1	CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCCC1C1CCCC1	AKOS034559460	['AKOS034559460', 'Z740724732', '1-(2-Cyclopentylpyrrolidin-1-yl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone', '1-(2-cyclopentylpyrrolidin-1-yl)-2-[2-(methanesulfonylmethyl)-1H-1,3-benzodiazol-1-yl]ethan-1-one', 'AKOS034559460', '1-(2-cyclopentylpyrrolidin-1-yl)-2-[2-(methanesulfonylmethyl)-1H-1,3-benzodiazol-1-yl]ethan-1-one', None]	389.177313	2.27897	missing	enamdisc	pluskal_enamine_5007_D6_id
VWEMJLRIPBIQQA-UHFFFAOYSA-N	VWEMJLRIPBIQQA	CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1	CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1	Z2020628309	['Z2020628309', 'N-(2-fluoro-5-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}phenyl)methanesulfonamide', 'Z2020628309', 'N-(2-fluoro-5-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}phenyl)methanesulfonamide', None]	328.089306	0.7668799999999998	both	enamdisc	pluskal_enamine_5007_D6_id
FBAVZCQBGNDWQD-UHFFFAOYSA-N	FBAVZCQBGNDWQD	O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1	O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1	AKOS018402519	['AKOS018402519', 'Z1350773849', '2-[1-[[3-(Trifluoromethyl)benzoyl]amino]cyclobutyl]acetic acid', '2-{1-[3-(trifluoromethyl)benzamido]cyclobutyl}acetic acid', 'AKOS018402519', '2-{1-[3-(trifluoromethyl)benzamido]cyclobutyl}acetic acid', None]	301.092578	2.723180000000001	both	enamdisc	pluskal_enamine_5007_D6_id
PKIQRFPLTWUPON-UHFFFAOYSA-N	PKIQRFPLTWUPON	CN1CCC(C(=O)N2CCC(Cc3cnccc3)CC2)CC1=O	CN1CCC(C(=O)N2CCC(Cc3cnccc3)CC2)CC1=O	AKOS033439730	['AKOS033439730', 'Z1576321364', '1-methyl-4-{4-[(pyridin-3-yl)methyl]piperidine-1-carbonyl}piperidin-2-one', 'AKOS033439730', '1-methyl-4-{4-[(pyridin-3-yl)methyl]piperidine-1-carbonyl}piperidin-2-one', None]	315.194677	1.6763899999999994	positive	enamdisc	pluskal_enamine_5007_D6_id
IEGWQIVLPXMTLY-QWHCGFSZSA-N	IEGWQIVLPXMTLY	Cc1c(C(=O)N2CC(C(=O)O)C(c3ccccc3)C2)scn1	Cc1c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)scn1	(3S,4R)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid	['(3S,4R)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid']	316.088163	2.2277900000000006	both	enamdisc	pluskal_enamine_5007_D7_id
DFJZDYKHHREREM-UHFFFAOYSA-N	DFJZDYKHHREREM	Cc1cc(C(F)(F)F)nc(N2CCCC23CCOCC3)n1	Cc1cc(C(F)(F)F)nc(N2CCCC23CCOCC3)n1	AKOS033517872	['AKOS033517872', '1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-8-oxa-1-azaspiro[4.5]decane', 'AKOS033517872', '1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-8-oxa-1-azaspiro[4.5]decane', None]	301.140197	2.463190000000001	positive	enamdisc	pluskal_enamine_5007_D7_id
RKCPHTCWYGMSNY-UHFFFAOYSA-N	RKCPHTCWYGMSNY	O=C(NC12CCCC1N(c1cc(F)ncn1)CCC2)C1CC2CCCC21	O=C(NC12CCCC1N(c1cc(F)ncn1)CCC2)C1CC2CCCC21	Z4521999758	['Z4521999758', 'N-[1-(6-fluoropyrimidin-4-yl)-octahydro-1H-cyclopenta[b]pyridin-4a-yl]bicyclo[3.2.0]heptane-6-carboxamide', 'Z4521999758', 'N-[1-(6-fluoropyrimidin-4-yl)-octahydro-1H-cyclopenta[b]pyridin-4a-yl]bicyclo[3.2.0]heptane-6-carboxamide', None]	358.21689	2.67899	both	enamdisc	pluskal_enamine_5007_D7_id
CSBKVQINGZKAHH-UHFFFAOYSA-N	CSBKVQINGZKAHH	O=C(NC1(CCO)CC1)c1c(Br)cncc1	O=C(NC1(CCO)CC1)c1c(Br)cncc1	Z2227724340	['Z2227724340', '3-bromo-N-[1-(2-hydroxyethyl)cyclopropyl]pyridine-4-carboxamide', 'Z2227724340', '3-bromo-N-[1-(2-hydroxyethyl)cyclopropyl]pyridine-4-carboxamide', None]	284.01604	1.43419	negative	enamdisc	pluskal_enamine_5007_D7_id
PUQYYMIQXSKUAF-UHFFFAOYSA-N	PUQYYMIQXSKUAF	Cc1c(C(=O)N2CCC(S(C)(=O)=O)C2)sc(CC2CC2)n1	Cc1c(C(=O)N2CCC(S(C)(=O)=O)C2)sc(CC2CC2)n1	Z2004643134	['Z2004643134', '2-(cyclopropylmethyl)-5-(3-methanesulfonylpyrrolidine-1-carbonyl)-4-methyl-1,3-thiazole', 'Z2004643134', '2-(cyclopropylmethyl)-5-(3-methanesulfonylpyrrolidine-1-carbonyl)-4-methyl-1,3-thiazole', None]	328.091535	1.49899	positive	enamdisc	pluskal_enamine_5007_D7_id
LBAGWYFXTGPDRC-UHFFFAOYSA-N	LBAGWYFXTGPDRC	O=C(Nc1cc2c(cc1)nc(-c1ccco1)[nH]2)c1cccn2ccnc12	O=C(Nc1cc2c(cc1)nc(-c1ccco1)[nH]2)c1cccn2ccnc12	Z1005766424	['Z1005766424', 'N-[2-(furan-2-yl)-1H-1,3-benzodiazol-5-yl]imidazo[1,2-a]pyridine-8-carboxamide', 'Z1005766424', 'N-[2-(furan-2-yl)-1H-1,3-benzodiazol-5-yl]imidazo[1,2-a]pyridine-8-carboxamide', None]	343.106925	2.264930000000001	both	enamdisc	pluskal_enamine_5007_D7_id
BTXPYUXHDAOVKP-UHFFFAOYSA-N	BTXPYUXHDAOVKP	O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCC(OCCO)CC1	O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCC(OCCO)CC1	AKOS033397453	['AKOS033397453', 'Z1523827500', 'N-[4-(azepane-1-carbonyl)phenyl]-4-(2-hydroxyethoxy)piperidine-1-carboxamide', 'AKOS033397453', 'N-[4-(azepane-1-carbonyl)phenyl]-4-(2-hydroxyethoxy)piperidine-1-carboxamide', None]	389.231456	2.2726800000000003	both	enamdisc	pluskal_enamine_5007_D7_id
OYHOTJNYPUXEGJ-UHFFFAOYSA-N	OYHOTJNYPUXEGJ	CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1	CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1	2-{N-methyl-1-[3-(trifluoromethyl)phenyl]formamido}acetic acid	"['2-{N-methyl-1-[3-(trifluoromethyl)phenyl]formamido}acetic acid'
 '1354428-25-3' 'N-Methyl-N-(3-(trifluoromethyl)benzoyl)glycine'
 '2-[methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid'
 'starbld0034547' 'OYHOTJNYPUXEGJ-UHFFFAOYSA-N' 'AKOS000159080' 'LM-0015'
 'Z85895222']"	261.061278	1.75258	negative	enamdisc	pluskal_enamine_5007_D7_id
GBEXEFBHFPQMKG-UHFFFAOYSA-N	GBEXEFBHFPQMKG	Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1	Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1	Z1532414504	['Z1532414504', 'N-(4-methylbenzenesulfonyl)-2-(pyridin-2-yl)-1,3-thiazole-4-carboxamide', 'Z1532414504', 'N-(4-methylbenzenesulfonyl)-2-(pyridin-2-yl)-1,3-thiazole-4-carboxamide', None]	359.039833	2.03477	both	enamdisc	pluskal_enamine_5007_D8_id
NUBIYWHGIOJFJF-UHFFFAOYSA-N	NUBIYWHGIOJFJF	Cc1cn(C)nc1CN1CCOc2c(cccc2C(=O)O)C1	Cc1cn(C)nc1CN1CCOc2c(cccc2C(=O)O)C1	Z2996673777	['Z2996673777', '4-[(1,4-dimethyl-1H-pyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylic acid', 'Z2996673777', '4-[(1,4-dimethyl-1H-pyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylic acid', None]	301.142641	1.14007	positive	enamdisc	pluskal_enamine_5007_D8_id
SXRBWLORSVDEPI-UHFFFAOYSA-N	SXRBWLORSVDEPI	CSCc1ccc(C(=O)Nc2c(C)n(Cc3ccncc3)nn2)o1	CSCc1ccc(C(=O)Nc2c(C)n(Cc3ccncc3)nn2)o1	Z2640439507	['Z2640439507', 'N-{5-methyl-1-[(pyridin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide', 'Z2640439507', 'N-{5-methyl-1-[(pyridin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide', None]	343.110296	2.1386700000000003	positive	enamdisc	pluskal_enamine_5007_D8_id
BZABCZUJYZJLEG-UHFFFAOYSA-N	BZABCZUJYZJLEG	Cn1nc(-c2c(F)cc(F)cc2)cc1NC(=O)N1CCCC2(CCOCC2)C1	Cn1nc(-c2c(F)cc(F)cc2)cc1NC(=O)N1CCCC2(CCOCC2)C1	Z1919345513	['Z1919345513', 'N-[3-(2,4-difluorophenyl)-1-methyl-1H-pyrazol-5-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide', 'Z1919345513', 'N-[3-(2,4-difluorophenyl)-1-methyl-1H-pyrazol-5-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide', None]	390.186732	3.029170000000001	both	enamdisc	pluskal_enamine_5007_D8_id
GSCAPZCQLLRNFJ-UHFFFAOYSA-N	GSCAPZCQLLRNFJ	O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1	O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1	Z1952377534	['Z1952377534', '1-cyclopropyl-4-[5-hydroxy-2-(trifluoromethyl)benzoyl]piperazin-2-one', 'Z1952377534', '1-cyclopropyl-4-[5-hydroxy-2-(trifluoromethyl)benzoyl]piperazin-2-one', None]	328.103477	1.28597	both	enamdisc	pluskal_enamine_5007_D8_id
JPOYJVOVIDPGFL-UHFFFAOYSA-N	JPOYJVOVIDPGFL	Cc1c(F)ccc(NC(=O)Cn2cccnc2=O)c1	Cc1c(F)ccc(NC(=O)Cn2cccnc2=O)c1	Z1102697499	['Z1102697499', 'N-(4-fluoro-3-methylphenyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide', 'Z1102697499', 'N-(4-fluoro-3-methylphenyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide', None]	261.091355	1.79409	both	enamdisc	pluskal_enamine_5007_D8_id
CZMKKKCBBIZZRX-UHFFFAOYSA-N	CZMKKKCBBIZZRX	CC(C)N1CC(c2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1=O	CC(C)N1CC(c2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1=O	Z1169961951	['Z1169961951', '4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1-(propan-2-yl)pyrrolidin-2-one', 'Z1169961951', '4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1-(propan-2-yl)pyrrolidin-2-one', None]	316.117155	1.5537599999999998	missing	enamdisc	pluskal_enamine_5007_D8_id
RQRMHWFFNFNOOA-UHFFFAOYSA-N	RQRMHWFFNFNOOA	O=C(NS(=O)(=O)Cc1nocc1)C1CC2CCC1C2	O=C(NS(=O)(=O)Cc1nocc1)C1CC2CCC1C2	Z1323850807	['Z1323850807', 'N-[(1,2-oxazol-3-yl)methanesulfonyl]bicyclo[2.2.1]heptane-2-carboxamide', 'Z1323850807', 'N-[(1,2-oxazol-3-yl)methanesulfonyl]bicyclo[2.2.1]heptane-2-carboxamide', None]	284.083078	1.0020899999999997	negative	enamdisc	pluskal_enamine_5007_D8_id
VVHJTKWKHHYNHJ-UHFFFAOYSA-N	VVHJTKWKHHYNHJ	CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2	CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2	4-({1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl}methyl)-9-(phenylimino)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one	['4-({1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl}methyl)-9-(phenylimino)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one']	390.197714	2.8393900000000016	positive	enamdisc	pluskal_enamine_5007_D9_id
JMZHESMSCKWKQF-UHFFFAOYSA-N	JMZHESMSCKWKQF	O=C(O)COc1ccc(C(=O)N2CC=CCC2)cc1	O=C(O)COc1ccc(C(=O)N2CC=CCC2)cc1	AKOS033968264	['AKOS033968264', 'Z2655899829', '2-[4-(3,6-dihydro-2H-pyridine-1-carbonyl)phenoxy]acetic acid', '2-[4-(1,2,3,6-tetrahydropyridine-1-carbonyl)phenoxy]acetic acid', 'AKOS033968264', '2-[4-(1,2,3,6-tetrahydropyridine-1-carbonyl)phenoxy]acetic acid', None]	261.100108	1.03498	both	enamdisc	pluskal_enamine_5007_D9_id
IZSXOTSKEMWMIA-UHFFFAOYSA-N	IZSXOTSKEMWMIA	COC(=O)c1c(NC(=O)c2ccc3cc[nH]c3c2)cn[nH]1	COC(=O)c1c(NC(=O)c2ccc3cc[nH]c3c2)cn[nH]1	Z1952963752	['Z1952963752', 'methyl 4-(1H-indole-6-amido)-1H-pyrazole-3-carboxylate', 'Z1952963752', 'methyl 4-(1H-indole-6-amido)-1H-pyrazole-3-carboxylate', None]	284.09094	1.0114499999999995	both	enamdisc	pluskal_enamine_5007_D9_id
QTROXGHVIVIRAC-UHFFFAOYSA-N	QTROXGHVIVIRAC	NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1	NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1	Z729728286	['Z729728286', '1-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]cyclohexane-1-carboxamide', 'Z729728286', '1-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]cyclohexane-1-carboxamide', None]	328.15354	1.1723699999999997	positive	enamdisc	pluskal_enamine_5007_D9_id
KOMFOXJRGWKRBF-UHFFFAOYSA-N	KOMFOXJRGWKRBF	CN1CC(C(=O)NC(C)(C)COc2c(Cl)cc(Cl)cn2)CC1=O	CN1CC(C(=O)NC(C)(C)COc2c(Cl)cc(Cl)cn2)CC1=O	AKOS033371184	['AKOS033371184', 'Z1471477246', 'N-{1-[(3,5-dichloropyridin-2-yl)oxy]-2-methylpropan-2-yl}-1-methyl-5-oxopyrrolidine-3-carboxamide', 'AKOS033371184', 'N-{1-[(3,5-dichloropyridin-2-yl)oxy]-2-methylpropan-2-yl}-1-methyl-5-oxopyrrolidine-3-carboxamide', None]	359.080347	1.6778899999999997	both	enamdisc	pluskal_enamine_5007_D9_id
XDIKUGWKIYWKIQ-UHFFFAOYSA-N	XDIKUGWKIYWKIQ	CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1	CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1	2-{2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl}-octahydropyrrolo[1,2-a]pyrazin-6-one	['2-{2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl}-octahydropyrrolo[1,2-a]pyrazin-6-one']	316.135782	1.45467	positive	enamdisc	pluskal_enamine_5007_D9_id
VGILGJNHHYHNDC-UHFFFAOYSA-N	VGILGJNHHYHNDC	CC1CC(C(=O)N=S(=O)(c2ccccc2)c2ccccc2)CCO1	CC1CC(C(=O)N=S(=O)(c2ccccc2)c2ccccc2)CCO1	AKOS034085486	['AKOS034085486', 'Z2936916615', '2-methyl-N-[oxo(diphenyl)-lambda6-sulfanylidene]oxane-4-carboxamide', '2-methyl-N-(oxodiphenyl-lambda6-sulfanylidene)oxane-4-carboxamide', 'AKOS034085486', '2-methyl-N-(oxodiphenyl-lambda6-sulfanylidene)oxane-4-carboxamide', None]	343.124215	3.698280000000002	positive	enamdisc	pluskal_enamine_5007_D9_id
SOROAZBMJPANRV-UHFFFAOYSA-N	SOROAZBMJPANRV	COCc1nc(N2CC(O)(c3ccccc3)C2)cc(OC)n1	COCc1nc(N2CC(O)(c3ccccc3)C2)cc(OC)n1	Z2094675900	['Z2094675900', '1-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-3-phenylazetidin-3-ol', 'Z2094675900', '1-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-3-phenylazetidin-3-ol', None]	301.142641	0.3869599999999997	positive	enamdisc	pluskal_enamine_5007_D9_id
GTMOLFKDBSTTNK-UHFFFAOYSA-N	GTMOLFKDBSTTNK	O=C(c1cc(-c2cocc2)n[nH]1)N1CC(C2CCOCC2)C1	O=C(c1cc(-c2cocc2)n[nH]1)N1CC(C2CCOCC2)C1	Z2004438282	['Z2004438282', '3-(furan-3-yl)-5-[3-(oxan-4-yl)azetidine-1-carbonyl]-1H-pyrazole', 'Z2004438282', '3-(furan-3-yl)-5-[3-(oxan-4-yl)azetidine-1-carbonyl]-1H-pyrazole', None]	301.142641	1.73357	both	enamdisc	pluskal_enamine_5007_D10_id
SHUOYLHINLWLKV-UHFFFAOYSA-N	SHUOYLHINLWLKV	O=C(c1cc2c(OCCCO2)c(Cl)c1)N(CC(F)F)CC1CCC1	O=C(c1cc2c(OCCCO2)c(Cl)c1)N(CC(F)F)CC1CCC1	Z1538379946	['Z1538379946', '9-chloro-N-(cyclobutylmethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide', 'Z1538379946', '9-chloro-N-(cyclobutylmethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide', None]	359.109978	3.029170000000001	positive	enamdisc	pluskal_enamine_5007_D10_id
KDLQWEYHRDQZEI-UHFFFAOYSA-N	KDLQWEYHRDQZEI	COc1ccc(-c2noc(Cc3ccccc3F)n2)cc1	COc1ccc(-c2noc(Cc3ccccc3F)n2)cc1	Z1170054478	"['Z1170054478'
 '5-[(2-Fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole']"	284.096106	2.523250000000001	missing	enamdisc	pluskal_enamine_5007_D10_id
RXGIVLRQZLBCST-UHFFFAOYSA-N	RXGIVLRQZLBCST	COCCN1CCCC1CNC(=O)CCc1nc(-c2cc(F)c(C)cc2)no1	COCCN1CCCC1CNC(=O)CCc1nc(-c2cc(F)c(C)cc2)no1	AKOS033030570	['AKOS033030570', 'Z1086100616', '3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl}propanamide', 'AKOS033030570', '3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl}propanamide', None]	390.206719	1.85428	positive	enamdisc	pluskal_enamine_5007_D10_id
VVMFOWBVOXVDJE-UHFFFAOYSA-N	VVMFOWBVOXVDJE	O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1	O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1	Z3293463186	['Z3293463186', '4-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one', 'Z3293463186', '4-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one', None]	328.153541	0.1528800000000006	both	enamdisc	pluskal_enamine_5007_D10_id
CAVKFSQCHQCBBA-UHFFFAOYSA-N	CAVKFSQCHQCBBA	O=C(O)C1CCC(Nc2nccn3cnnc23)CC1	O=C(O)C1CCC(Nc2nccn3cnnc23)CC1	AKOS013689954	['AKOS013689954', 'Z1224471170', '4-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)cyclohexane-1-carboxylic acid', '4-({[1,2,4]triazolo[4,3-a]pyrazin-8-yl}amino)cyclohexane-1-carboxylic acid', 'AKOS013689954', '4-({[1,2,4]triazolo[4,3-a]pyrazin-8-yl}amino)cyclohexane-1-carboxylic acid', None]	261.122575	0.5847799999999996	positive	enamdisc	pluskal_enamine_5007_D10_id
XDASNEPZZKLRPQ-UHFFFAOYSA-N	XDASNEPZZKLRPQ	FC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1	FC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1	Z2094112321	['Z2094112321', '4-[2-(trifluoromethyl)-9H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane', 'Z2094112321', '4-[2-(trifluoromethyl)-9H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane', None]	343.125609	0.8937600000000001	both	enamdisc	pluskal_enamine_5007_D10_id
HLJWXZLYXLNRJB-UHFFFAOYSA-N	HLJWXZLYXLNRJB	COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2	COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2	Z3048173324	['Z3048173324', '1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethanone', '1-(8-methoxy-1,2,3,4-tetrahydroquinolin-1-yl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one', 'Z3048173324', '1-(8-methoxy-1,2,3,4-tetrahydroquinolin-1-yl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one', None]	316.142307	1.48047	positive	enamdisc	pluskal_enamine_5007_D10_id
ZDSKJXLGLKUGBM-UHFFFAOYSA-N	ZDSKJXLGLKUGBM	Cn1nc(Cn2cc(CN3CCNC(=O)C3)nn2)cc1C(F)(F)F	Cn1nc(Cn2cc(CN3CCNC(=O)C3)nn2)cc1C(F)(F)F	Z2984479375	['Z2984479375', '4-[(1-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one', 'Z2984479375', '4-[(1-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one', None]	343.136843	-0.1536300000000001	positive	enamdisc	pluskal_enamine_5007_D11_id
LQNVUNTUJJTAIB-UHFFFAOYSA-N	LQNVUNTUJJTAIB	Cc1nn(C)c(C(=O)N2CCN(c3c(C(N)=O)cccn3)CC2)c1	Cc1nn(C)c(C(=O)N2CCN(c3c(C(N)=O)cccn3)CC2)c1	Z999727224	['Z999727224', '2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]pyridine-3-carboxamide', 'Z999727224', '2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]pyridine-3-carboxamide', None]	328.164774	-0.3599199999999976	positive	enamdisc	pluskal_enamine_5007_D11_id
WPQKWXKXZBYCHY-UHFFFAOYSA-N	WPQKWXKXZBYCHY	CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1	CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1	{4-ethyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl}methanol	['{4-ethyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl}methanol']	301.179027	2.21858	positive	enamdisc	pluskal_enamine_5007_D11_id
MWWVAWHQTQMIFK-UHFFFAOYSA-N	MWWVAWHQTQMIFK	CC(=O)NC1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)CC1	CC(=O)NC1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)CC1	Z1905697261	['Z1905697261', '4-(4-chlorophenyl)-N-(4-acetamidocyclohexyl)-1H-pyrrole-2-carboxamide', 'Z1905697261', '4-(4-chlorophenyl)-N-(4-acetamidocyclohexyl)-1H-pyrrole-2-carboxamide', None]	359.140055	3.0774700000000017	both	enamdisc	pluskal_enamine_5007_D11_id
MUTILFPFHCZDCR-UHFFFAOYSA-N	MUTILFPFHCZDCR	O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1	O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1	AKOS025621146	['AKOS025621146', 'Z1455163436', '4-[(3-cyclobutylpropanamido)methyl]benzoic acid', 'AKOS025621146', '4-[(3-cyclobutylpropanamido)methyl]benzoic acid', None]	261.136493	2.4718800000000005	both	enamdisc	pluskal_enamine_5007_D11_id
XXMLNCFONXZXQK-UHFFFAOYSA-N	XXMLNCFONXZXQK	O=C(NC1(c2ncccn2)CCOCC1)c1ccncc1	O=C(NC1(c2ncccn2)CCOCC1)c1ccncc1	Z2963676728	['Z2963676728', 'N-[4-(pyrimidin-2-yl)oxan-4-yl]pyridine-4-carboxamide', 'Z2963676728', 'N-[4-(pyrimidin-2-yl)oxan-4-yl]pyridine-4-carboxamide', None]	284.127326	1.1978799999999998	positive	enamdisc	pluskal_enamine_5007_D11_id
MAEFDVGCYAJWLZ-UHFFFAOYSA-N	MAEFDVGCYAJWLZ	O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO	O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO	AKOS033432187	['AKOS033432187', '1-[3-(2-hydroxyethyl)morpholin-4-yl]-2-(5-phenyl-1,2-oxazol-3-yl)ethan-1-one', 'AKOS033432187', '1-[3-(2-hydroxyethyl)morpholin-4-yl]-2-(5-phenyl-1,2-oxazol-3-yl)ethan-1-one', None]	316.142307	1.05917	positive	enamdisc	pluskal_enamine_5007_D11_id
VZWIMCMWMCRJKH-UHFFFAOYSA-N	VZWIMCMWMCRJKH	O=C(NC(c1cc(F)ccc1)c1ccccn1)c1cc(=O)[nH]c2c1cc(F)cc2	O=C(NC(c1cc(F)ccc1)c1ccccn1)c1cc(=O)[nH]c2c1cc(F)cc2	Z1552992128	['Z1552992128', '6-fluoro-N-[(3-fluorophenyl)(pyridin-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide', 'Z1552992128', '6-fluoro-N-[(3-fluorophenyl)(pyridin-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide', None]	391.113233	4.0280400000000025	both	enamdisc	pluskal_enamine_5007_D11_id
NHSXUPDKZFMGKN-UHFFFAOYSA-N	NHSXUPDKZFMGKN	Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1	Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1	Z594290048	['Z594290048', 'N-(2,5-dimethylphenyl)-3-(pyrrolidin-1-yl)piperidine-1-carboxamide', 'Z594290048', 'N-(2,5-dimethylphenyl)-3-(pyrrolidin-1-yl)piperidine-1-carboxamide', None]	301.215412	2.9055100000000014	positive	enamdisc	pluskal_enamine_5007_D12_id
FXLKJIUWMAWMBN-UHFFFAOYSA-N	FXLKJIUWMAWMBN	Cc1c(C(=O)N2CCCCC2CO)cnc2ccccc12	Cc1c(C(=O)N2CCCCC2CO)cnc2ccccc12	Z1591033859	['Z1591033859', '[1-(4-methylquinoline-3-carbonyl)piperidin-2-yl]methanol', 'Z1591033859', '[1-(4-methylquinoline-3-carbonyl)piperidin-2-yl]methanol', None]	284.152478	1.99238	positive	enamdisc	pluskal_enamine_5007_D12_id
WNMMEWAWPZRVPN-UHFFFAOYSA-N	WNMMEWAWPZRVPN	COCCCN(C)C(=O)Nc1cc(C)c(S(=O)(=O)N(C)C)cc1	COCCCN(C)C(=O)Nc1cc(C)c(S(=O)(=O)N(C)C)cc1	AKOS034124358	['AKOS034124358', 'Z3016333337', '3-[4-(Dimethylsulfamoyl)-3-methylphenyl]-1-(3-methoxypropyl)-1-methylurea', '1-[4-(dimethylsulfamoyl)-3-methylphenyl]-3-(3-methoxypropyl)-3-methylurea', 'AKOS034124358', '1-[4-(dimethylsulfamoyl)-3-methylphenyl]-3-(3-methoxypropyl)-3-methylurea', None]	343.156577	1.2021900000000003	both	enamdisc	pluskal_enamine_5007_D12_id
SAXXXOPWHPFOQI-UHFFFAOYSA-N	SAXXXOPWHPFOQI	CC(C)(C#N)c1ccc(NC(=O)NC2CCCc3cn(C4CCCC4)nc32)cc1	CC(C)(C#N)c1ccc(NC(=O)NC2CCCc3cn(C4CCCC4)nc32)cc1	Z1629556749	['Z1629556749', '1-[4-(1-cyano-1-methylethyl)phenyl]-3-(2-cyclopentyl-4,5,6,7-tetrahydro-2H-indazol-7-yl)urea', 'Z1629556749', '1-[4-(1-cyano-1-methylethyl)phenyl]-3-(2-cyclopentyl-4,5,6,7-tetrahydro-2H-indazol-7-yl)urea', None]	391.237211	4.453740000000004	both	enamdisc	pluskal_enamine_5007_D12_id
COGCOHKIADSDNA-DGCLKSJQSA-N	COGCOHKIADSDNA	CNC(=O)CC1CN(C(=O)NCc2cc(C(F)(F)F)ccc2)CC1O	CNC(=O)C[C@@H]1CN(C(=O)NCc2cc(C(F)(F)F)ccc2)C[C@H]1O	rac-(3R,4S)-3-hydroxy-4-[(methylcarbamoyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-1-carboxamide	['rac-(3R,4S)-3-hydroxy-4-[(methylcarbamoyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-1-carboxamide']	359.145676	1.2343800000000005	both	enamdisc	pluskal_enamine_5007_D12_id
HIYQXTTYHAYVCQ-UHFFFAOYSA-N	HIYQXTTYHAYVCQ	COc1cc2c(cc1)n(C1CC1)c(C)c2C(=O)NCC(O)C1CC1	COc1cc2c(cc1)n(C1CC1)c(C)c2C(=O)NCC(O)C1CC1	Z1416280105	['Z1416280105', '1-cyclopropyl-N-(2-cyclopropyl-2-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-3-carboxamide', 'Z1416280105', '1-cyclopropyl-N-(2-cyclopropyl-2-hydroxyethyl)-5-methoxy-2-methyl-1H-indole-3-carboxamide', None]	328.178693	1.79367	positive	enamdisc	pluskal_enamine_5007_D12_id
VWHQCKJJZZAXET-UHFFFAOYSA-N	VWHQCKJJZZAXET	O=C(Cc1nn(-c2ccccc2)nc1)N1CCOCC1CCO	O=C(Cc1nn(-c2ccccc2)nc1)N1CCOCC1CCO	AKOS033432201	['AKOS033432201', '1-[3-(2-hydroxyethyl)morpholin-4-yl]-2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethan-1-one', 'AKOS033432201', '1-[3-(2-hydroxyethyl)morpholin-4-yl]-2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethan-1-one', None]	316.15354	0.1748800000000002	positive	enamdisc	pluskal_enamine_5007_D12_id
TWJALJHLMRPCBB-UHFFFAOYSA-N	TWJALJHLMRPCBB	Cc1cn(CC(=O)Nc2cn(C(C)(C)C)nc2)nc1	Cc1cn(CC(=O)Nc2cn(C(C)(C)C)nc2)nc1	Z909237048	['Z909237048', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-2-(4-methyl-1H-pyrazol-1-yl)acetamide', 'Z909237048', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-2-(4-methyl-1H-pyrazol-1-yl)acetamide', None]	261.15896	1.3463999999999996	positive	enamdisc	pluskal_enamine_5007_D12_id
QHJDRWJRAJGLRY-UHFFFAOYSA-N	QHJDRWJRAJGLRY	O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1	O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1	AKOS020301389	['AKOS020301389', 'N-(4-pyrazol-1-ylphenyl)-3-pyrrolidin-3-ylpropanamide', 'Z1470837675', 'N-[4-(1H-pyrazol-1-yl)phenyl]-3-(pyrrolidin-3-yl)propanamide', 'AKOS020301389', 'N-[4-(1H-pyrazol-1-yl)phenyl]-3-(pyrrolidin-3-yl)propanamide', None]	284.163711	1.629879999999999	both	enamdisc	pluskal_enamine_5007_D13_id
WSOCBJYXXHREMY-UHFFFAOYSA-N	WSOCBJYXXHREMY	CN1CCCC1C(=O)N1CCN(C(=O)c2c(C(F)(F)F)occ2)CC1	CN1CCCC1C(=O)N1CCN(C(=O)c2c(C(F)(F)F)occ2)CC1	Z2174118261	['Z2174118261', '1-(1-methylpyrrolidine-2-carbonyl)-4-[2-(trifluoromethyl)furan-3-carbonyl]piperazine', 'Z2174118261', '1-(1-methylpyrrolidine-2-carbonyl)-4-[2-(trifluoromethyl)furan-3-carbonyl]piperazine', None]	359.145676	1.5675799999999995	positive	enamdisc	pluskal_enamine_5007_D13_id
WMJPWDKQLGWVAI-UHFFFAOYSA-N	WMJPWDKQLGWVAI	Cc1c(CNC2CCc3nc(-c4c(F)cc(F)cc4)cn3C2)[nH]nc1	Cc1c(CNC2CCc3nc(-c4c(F)cc(F)cc4)cn3C2)[nH]nc1	Z2265834731	['Z2265834731', '2-(2,4-difluorophenyl)-N-[(4-methyl-1H-pyrazol-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-amine', 'Z2265834731', '2-(2,4-difluorophenyl)-N-[(4-methyl-1H-pyrazol-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-amine', None]	343.160852	2.4202700000000004	both	enamdisc	pluskal_enamine_5007_D13_id
QMFOLOYZBXUMIB-UHFFFAOYSA-N	QMFOLOYZBXUMIB	CNC1(CNc2nccn3nnnc23)CCCCC1	CNC1(CNc2nccn3nnnc23)CCCCC1	N-{[1-(methylamino)cyclohexyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyrazin-8-amine	['N-{[1-(methylamino)cyclohexyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyrazin-8-amine']	261.170194	0.2586799999999993	positive	enamdisc	pluskal_enamine_5007_D13_id
RKWDIRJNMGAQJH-UHFFFAOYSA-N	RKWDIRJNMGAQJH	CCNC(=O)N1CCN(c2c(Cl)cc(Cl)cn2)CC1	CCNC(=O)N1CCN(c2c(Cl)cc(Cl)cn2)CC1	Z736930958	['Z736930958', '4-(3,5-dichloropyridin-2-yl)-N-ethylpiperazine-1-carboxamide', 'Z736930958', '4-(3,5-dichloropyridin-2-yl)-N-ethylpiperazine-1-carboxamide', None]	302.070116	1.85929	positive	enamdisc	pluskal_enamine_5007_D13_id
ACZWDVUUAWWWHR-UHFFFAOYSA-N	ACZWDVUUAWWWHR	CCCCOC1CC(NC(=O)N2CCOC(C(=O)O)C2)C1(C)C	CCCCOC1CC(NC(=O)N2CCOC(C(=O)O)C2)C1(C)C	Z2353337250	['Z2353337250', '4-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl]morpholine-2-carboxylic acid', 'Z2353337250', '4-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl]morpholine-2-carboxylic acid', None]	328.199822	1.4652	both	enamdisc	pluskal_enamine_5007_D13_id
RWUHHVURZYKEFE-RTBURBONSA-N	RWUHHVURZYKEFE	CCC1(CC)CCC(NC(=O)NCC2OCCN(C)C2c2cn(C)nc2)CC1	CCC1(CC)CCC(NC(=O)NC[C@H]2OCCN(C)[C@@H]2c2cn(C)nc2)CC1	rac-3-(4,4-diethylcyclohexyl)-1-{[(2R,3R)-4-methyl-3-(1-methyl-1H-pyrazol-4-yl)morpholin-2-yl]methyl}urea	['rac-3-(4,4-diethylcyclohexyl)-1-{[(2R,3R)-4-methyl-3-(1-methyl-1H-pyrazol-4-yl)morpholin-2-yl]methyl}urea']	391.294725	2.7852900000000007	both	enamdisc	pluskal_enamine_5007_D13_id
NWHYKHJKAYMMRY-HIDCPEKUSA-N	NWHYKHJKAYMMRY	COc1cccc(C(=O)NC2CC(Cn3ccnc3)CC2O)n1	COc1cccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)n1	rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-6-methoxypyridine-2-carboxamide	['rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-6-methoxypyridine-2-carboxamide']	316.15354	0.3390799999999996	positive	enamdisc	pluskal_enamine_5007_D13_id
YTXVSNYYHMAHRP-UHFFFAOYSA-N	YTXVSNYYHMAHRP	COc1ccc(-c2nc(N3CCC(N)CC3)ncc2)cc1	COc1ccc(-c2nc(N3CCC(N)CC3)ncc2)cc1	AKOS026808402	['AKOS026808402', 'Z1833550988', '1-[4-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-amine', 'AKOS026808402', '1-[4-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-amine', None]	284.163711	0.8566599999999999	positive	enamdisc	pluskal_enamine_5007_D14_id
BYFYZEVXIOJWHL-KRWDZBQOSA-N	BYFYZEVXIOJWHL	COc1ccccc1NC(=O)Cc1noc(C2Cc3ccccc3N2C(C)=O)n1	COc1ccccc1NC(=O)Cc1noc([C@@H]2Cc3ccccc3N2C(C)=O)n1	AKOS034793268	['AKOS034793268', 'Z1169850955', '2-{5-[(2S)-1-acetyl-2,3-dihydro-1H-indol-2-yl]-1,2,4-oxadiazol-3-yl}-N-(2-methoxyphenyl)acetamide', 'AKOS034793268', '2-{5-[(2S)-1-acetyl-2,3-dihydro-1H-indol-2-yl]-1,2,4-oxadiazol-3-yl}-N-(2-methoxyphenyl)acetamide', None]	392.148455	1.5219399999999996	both	enamdisc	pluskal_enamine_5007_D14_id
XSLIHFXTYWXCMF-UHFFFAOYSA-N	XSLIHFXTYWXCMF	COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1	COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1	Z1084420114	['Z1084420114', '2-methoxy-1-{4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperazin-1-yl}ethan-1-one', 'Z1084420114', '2-methoxy-1-{4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperazin-1-yl}ethan-1-one', None]	302.104876	-1.2086099999999973	positive	enamdisc	pluskal_enamine_5007_D14_id
HUWAFOIJRKFCFN-UHFFFAOYSA-N	HUWAFOIJRKFCFN	Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1	Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1	AKOS026855732	['AKOS026855732', 'Z804674216', '({4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl}methyl)urea', 'AKOS026855732', '({4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl}methyl)urea', None]	343.16444	1.3472799999999998	both	enamdisc	pluskal_enamine_5007_D14_id
XWMAUMDRGFFIPL-UHFFFAOYSA-N	XWMAUMDRGFFIPL	O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1	O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1	Z1883873871	['Z1883873871', 'N-(1,3-benzothiazol-6-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', 'Z1883873871', 'N-(1,3-benzothiazol-6-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', None]	329.083412	2.512150000000001	both	enamdisc	pluskal_enamine_5007_D14_id
CIFWLVKJQDKEPE-UHFFFAOYSA-N	CIFWLVKJQDKEPE	CC(C)CC1CCCN1C(=O)CCc1ncccn1	CC(C)CC1CCCN1C(=O)CCc1ncccn1	Z2186075782	['Z2186075782', '1-[2-(2-Methylpropyl)pyrrolidin-1-yl]-3-pyrimidin-2-ylpropan-1-one', '1-[2-(2-methylpropyl)pyrrolidin-1-yl]-3-(pyrimidin-2-yl)propan-1-one', 'Z2186075782', '1-[2-(2-methylpropyl)pyrrolidin-1-yl]-3-(pyrimidin-2-yl)propan-1-one', None]	261.184112	2.3915900000000008	positive	enamdisc	pluskal_enamine_5007_D14_id
MZTRYKAOLPQPSD-UHFFFAOYSA-N	MZTRYKAOLPQPSD	COC1CCCC1CNC(=O)C1CCN(c2c(F)cc(C#N)cc2)CC1	COC1CCCC1CNC(=O)C1CCN(c2c(F)cc(C#N)cc2)CC1	Z2073690412	['Z2073690412', '1-(4-cyano-2-fluorophenyl)-N-[(2-methoxycyclopentyl)methyl]piperidine-4-carboxamide', 'Z2073690412', '1-(4-cyano-2-fluorophenyl)-N-[(2-methoxycyclopentyl)methyl]piperidine-4-carboxamide', None]	359.200905	2.4097600000000003	both	enamdisc	pluskal_enamine_5007_D14_id
MBCAHWIVPNSTFK-UHFFFAOYSA-N	MBCAHWIVPNSTFK	c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1	c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1	AKOS032972558	['AKOS032972558', 'Z1002247492', '4-[2-(1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]morpholine', 'AKOS032972558', '4-[2-(1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]morpholine', None]	316.201159	0.4825700000000002	positive	enamdisc	pluskal_enamine_5007_D14_id
GVQKHECHPWRJSO-UHFFFAOYSA-N	GVQKHECHPWRJSO	O=C(CCC1CCNC1)N1CCC(COCc2ccccc2)C1	O=C(CCC1CCNC1)N1CCC(COCc2ccccc2)C1	Z2237442373	['Z2237442373', '1-{3-[(benzyloxy)methyl]pyrrolidin-1-yl}-3-(pyrrolidin-3-yl)propan-1-one', 'Z2237442373', '1-{3-[(benzyloxy)methyl]pyrrolidin-1-yl}-3-(pyrrolidin-3-yl)propan-1-one', None]	316.215078	2.38669	positive	enamdisc	pluskal_enamine_5007_D15_id
JMRWBGZRNCDQQA-UHFFFAOYSA-N	JMRWBGZRNCDQQA	Cc1c(CCNC(=O)C2CCC(N)CC2)cncc1	Cc1c(CCNC(=O)C2CCC(N)CC2)cncc1	Z2784163335	['Z2784163335', '(1s,4s)-4-amino-N-[2-(4-methylpyridin-3-yl)ethyl]cyclohexane-1-carboxamide', 'Z2784163335', '(1s,4s)-4-amino-N-[2-(4-methylpyridin-3-yl)ethyl]cyclohexane-1-carboxamide', None]	261.184112	1.4567999999999997	positive	enamdisc	pluskal_enamine_5007_D15_id
ZUMBLQTWZARWDV-UHFFFAOYSA-N	ZUMBLQTWZARWDV	COCc1ccccc1S(=O)(=O)NCc1nc(C(F)(F)F)ccc1	COCc1ccccc1S(=O)(=O)NCc1nc(C(F)(F)F)ccc1	Z2278395813	['Z2278395813', '2-(methoxymethyl)-N-{[6-(trifluoromethyl)pyridin-2-yl]methyl}benzene-1-sulfonamide', 'Z2278395813', '2-(methoxymethyl)-N-{[6-(trifluoromethyl)pyridin-2-yl]methyl}benzene-1-sulfonamide', None]	360.075548	2.4531600000000005	both	enamdisc	pluskal_enamine_5007_D15_id
QATOJDISTWCHCM-UHFFFAOYSA-N	QATOJDISTWCHCM	Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1	Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1	Z1957864845	['Z1957864845', '2,2-dimethyl-N-({1-[(1-methyl-1H-1,2,3-triazol-5-yl)sulfonyl]piperidin-3-yl}methyl)propanamide', 'Z1957864845', '2,2-dimethyl-N-({1-[(1-methyl-1H-1,2,3-triazol-5-yl)sulfonyl]piperidin-3-yl}methyl)propanamide', None]	343.167811	0.2700900000000004	both	enamdisc	pluskal_enamine_5007_D15_id
RXNZSUMVQISMTO-UHFFFAOYSA-N	RXNZSUMVQISMTO	O=C(NCCc1nnc(-c2ccccc2)o1)c1cc(F)c(F)cc1	O=C(NCCc1nnc(-c2ccccc2)o1)c1cc(F)c(F)cc1	Z1323779023	['Z1323779023', '3,4-difluoro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide', 'Z1323779023', '3,4-difluoro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide', None]	329.097583	2.49786	both	enamdisc	pluskal_enamine_5007_D15_id
JEANCOUWOXLJAH-UHFFFAOYSA-N	JEANCOUWOXLJAH	O=C(NCCNC(=O)N1CCCC1CN1CCCCC1)c1ccccc1Cl	O=C(NCCNC(=O)N1CCCC1CN1CCCCC1)c1ccccc1Cl	Z1132735027	['Z1132735027', '2-chloro-N-[2-({2-[(piperidin-1-yl)methyl]pyrrolidine-1-carbonyl}amino)ethyl]benzamide', 'Z1132735027', '2-chloro-N-[2-({2-[(piperidin-1-yl)methyl]pyrrolidine-1-carbonyl}amino)ethyl]benzamide', None]	392.197904	2.674990000000002	positive	enamdisc	pluskal_enamine_5007_D15_id
SRRHUFWTEUBWGC-UHFFFAOYSA-N	SRRHUFWTEUBWGC	CC(C1CC1)n1cc(NC(=O)c2c(C3CC3)[nH]cc2)cn1	CC(C1CC1)n1cc(NC(=O)c2c(C3CC3)[nH]cc2)cn1	Z2074241116	['Z2074241116', '2-cyclopropyl-N-[1-(1-cyclopropylethyl)-1H-pyrazol-4-yl]-1H-pyrrole-3-carboxamide', 'Z2074241116', '2-cyclopropyl-N-[1-(1-cyclopropylethyl)-1H-pyrazol-4-yl]-1H-pyrrole-3-carboxamide', None]	284.163711	2.8218700000000005	both	enamdisc	pluskal_enamine_5007_D15_id
LPXMEPJFNINLCR-UHFFFAOYSA-N	LPXMEPJFNINLCR	Cc1c(C)c(C2CCCN2C(=O)c2csc(=O)[nH]2)ccc1	Cc1c(C)c(C2CCCN2C(=O)c2csc(=O)[nH]2)ccc1	Z1715280478	['Z1715280478', '4-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]-2,3-dihydro-1,3-thiazol-2-one', 'Z1715280478', '4-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]-2,3-dihydro-1,3-thiazol-2-one', None]	302.108899	3.711590000000002	both	enamdisc	pluskal_enamine_5007_D15_id
LAXPHYXYIQYANT-UHFFFAOYSA-N	LAXPHYXYIQYANT	O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1	O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1	Z1001827504	['Z1001827504', '2,2-difluoro-N-{2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl}-2-phenylacetamide', 'Z1001827504', '2,2-difluoro-N-{2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl}-2-phenylacetamide', None]	360.108562	3.4419600000000017	positive	enamdisc	pluskal_enamine_5007_D16_id
MGMQAEDGKOZMGM-UHFFFAOYSA-N	MGMQAEDGKOZMGM	CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1	CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1	Z1500970104	['Z1500970104', 'N-(4-methyloxan-4-yl)-2-phenyl-1,3-thiazole-5-carboxamide', 'Z1500970104', 'N-(4-methyloxan-4-yl)-2-phenyl-1,3-thiazole-5-carboxamide', None]	302.108899	2.674270000000001	both	enamdisc	pluskal_enamine_5007_D16_id
XCJSVHRUHKUAHV-UHFFFAOYSA-N	XCJSVHRUHKUAHV	Cc1cc(C)c(NC(=O)CN2CCNCC2)c(C)c1	Cc1cc(C)c(NC(=O)CN2CCNCC2)c(C)c1	SCHEMBL7288776	['SCHEMBL7288776', 'AKOS009112514', '2-(piperazin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide', 'SCHEMBL7288776', '2-(piperazin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide', None]	261.184112	0.91082	positive	enamdisc	pluskal_enamine_5007_D16_id
XDASBCCZYFJZBH-UHFFFAOYSA-N	XDASBCCZYFJZBH	CON(C)C(=O)c1ccccc1NC(=O)c1noc2c1CCCC2	CON(C)C(=O)c1ccccc1NC(=O)c1noc2c1CCCC2	Z1038533628	['Z1038533628', 'N-{2-[methoxy(methyl)carbamoyl]phenyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide', 'Z1038533628', 'N-{2-[methoxy(methyl)carbamoyl]phenyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide', None]	329.137556	1.83965	positive	enamdisc	pluskal_enamine_5007_D16_id
XZHHDRVJMKNKOW-UHFFFAOYSA-N	XZHHDRVJMKNKOW	Cc1nnc(N2CCCC(NC(=O)NCc3cc(F)ccc3)C2)cc1	Cc1nnc(N2CCCC(NC(=O)NCc3cc(F)ccc3)C2)cc1	1-[(3-fluorophenyl)methyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea	['1-[(3-fluorophenyl)methyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea']	343.180839	1.90229	both	enamdisc	pluskal_enamine_5007_D16_id
YGBYBSHWAZLRHD-UHFFFAOYSA-N	YGBYBSHWAZLRHD	CN1CCCC(N2CCN(C(=O)NCc3ccccc3)CC2)C1	CN1CCCC(N2CCN(C(=O)NCc3ccccc3)CC2)C1	Z1213158793	['Z1213158793', 'N-benzyl-4-(1-methylpiperidin-3-yl)piperazine-1-carboxamide', 'Z1213158793', 'N-benzyl-4-(1-methylpiperidin-3-yl)piperazine-1-carboxamide', None]	316.226312	1.5532899999999994	positive	enamdisc	pluskal_enamine_5007_D16_id
LCFCFIGUVBUOHS-UHFFFAOYSA-N	LCFCFIGUVBUOHS	O=C(O)c1cc(Cl)c(OCCN2CCOCC2)cc1	O=C(O)c1cc(Cl)c(OCCN2CCOCC2)cc1	AKOS009042511	['AKOS009042511', '3-chloro-4-(2-morpholin-4-ylethoxy)benzoic acid', 'Z808639466', '3-chloro-4-[2-(morpholin-4-yl)ethoxy]benzoic acid', 'AKOS009042511', '3-chloro-4-[2-(morpholin-4-yl)ethoxy]benzoic acid', None]	285.076786	1.2320799999999998	both	enamdisc	pluskal_enamine_5007_D16_id
WYXUEMOMRQAWMU-UHFFFAOYSA-N	WYXUEMOMRQAWMU	CC(C)(C)c1ccc(C2(NC(=O)CN3CCS(=O)(=O)CC3)CCCC2)cc1	CC(C)(C)c1ccc(C2(NC(=O)CN3CCS(=O)(=O)CC3)CCCC2)cc1	Z1506187480	['Z1506187480', 'N-[1-(4-tert-butylphenyl)cyclopentyl]-2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)acetamide', 'Z1506187480', 'N-[1-(4-tert-butylphenyl)cyclopentyl]-2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)acetamide', None]	392.213364	2.49058	both	enamdisc	pluskal_enamine_5007_D16_id
QUMSZHWLZVIHIM-UHFFFAOYSA-N	QUMSZHWLZVIHIM	O=C(Nc1c(-c2ccccc2)[nH]nc1)c1cc2c(cc1)[nH]cc2	O=C(Nc1c(-c2ccccc2)[nH]nc1)c1cc2c(cc1)[nH]cc2	Z1492216565	['Z1492216565', 'N-(3-phenyl-1H-pyrazol-4-yl)-1H-indole-5-carboxamide', 'Z1492216565', 'N-(3-phenyl-1H-pyrazol-4-yl)-1H-indole-5-carboxamide', None]	302.116761	2.56654	both	enamdisc	pluskal_enamine_5007_D17_id
OFAYSXUKOKMEOG-UHFFFAOYSA-N	OFAYSXUKOKMEOG	CC1(Cn2cc(C(=O)NC3(c4ccc(Cl)cc4)CCC3)nn2)COC1	CC1(Cn2cc(C(=O)NC3(c4ccc(Cl)cc4)CCC3)nn2)COC1	Z1675576460	['Z1675576460', 'N-[1-(4-chlorophenyl)cyclobutyl]-1-[(3-methyloxetan-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', 'Z1675576460', 'N-[1-(4-chlorophenyl)cyclobutyl]-1-[(3-methyloxetan-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', None]	360.135304	2.6677800000000005	both	enamdisc	pluskal_enamine_5007_D17_id
XMODVMCMGWCMBH-UHFFFAOYSA-N	XMODVMCMGWCMBH	O=S(=O)(Nc1c(F)c(O)ccc1)c1cccc2ccccc12	O=S(=O)(Nc1c(F)c(O)ccc1)c1cccc2ccccc12	Z1537611997	['Z1537611997', 'N-(2-fluoro-3-hydroxyphenyl)naphthalene-1-sulfonamide', 'Z1537611997', 'N-(2-fluoro-3-hydroxyphenyl)naphthalene-1-sulfonamide', None]	317.052192	2.10585	negative	enamdisc	pluskal_enamine_5007_D17_id
FTKXHCGJWCGWLQ-UHFFFAOYSA-N	FTKXHCGJWCGWLQ	CC(C)N(C(=O)c1coc(C2CCOCC2)n1)c1ncc(Br)cc1	CC(C)N(C(=O)c1coc(C2CCOCC2)n1)c1ncc(Br)cc1	Z2010503335	['Z2010503335', 'N-(5-bromopyridin-2-yl)-2-(oxan-4-yl)-N-(propan-2-yl)-1,3-oxazole-4-carboxamide', 'Z2010503335', 'N-(5-bromopyridin-2-yl)-2-(oxan-4-yl)-N-(propan-2-yl)-1,3-oxazole-4-carboxamide', None]	393.068804	3.2912700000000017	positive	enamdisc	pluskal_enamine_5007_D17_id
KOWDPROETVYFAB-UHFFFAOYSA-N	KOWDPROETVYFAB	Cn1ncc(Cl)c1C(=O)NC1CCC(C(=O)O)CC1	Cn1ncc(Cl)c1C(=O)NC1CCC(C(=O)O)CC1	AKOS033951158	['AKOS033951158', '4-(4-chloro-1-methyl-1H-pyrazole-5-amido)cyclohexane-1-carboxylic acid', 'AKOS033951158', '4-(4-chloro-1-methyl-1H-pyrazole-5-amido)cyclohexane-1-carboxylic acid', None]	285.088019	1.39199	negative	enamdisc	pluskal_enamine_5007_D17_id
CZSQZOWVEBCXKS-UHFFFAOYSA-N	CZSQZOWVEBCXKS	O=C(C(NC(=O)N1CCCC2CC21)c1ccccc1)N1CCOCC1	O=C(C(NC(=O)N1CCCC2CC21)c1ccccc1)N1CCOCC1	Z2110619997	['Z2110619997', 'N-[2-(morpholin-4-yl)-2-oxo-1-phenylethyl]-2-azabicyclo[4.1.0]heptane-2-carboxamide', 'Z2110619997', 'N-[2-(morpholin-4-yl)-2-oxo-1-phenylethyl]-2-azabicyclo[4.1.0]heptane-2-carboxamide', None]	343.189592	1.7256900000000004	positive	enamdisc	pluskal_enamine_5007_D17_id
GVPUASDJQQLXCV-UHFFFAOYSA-N	GVPUASDJQQLXCV	CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1	CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1	Z1069652096	['Z1069652096', '4-(4-ethoxybenzoyl)-2-(3-fluorophenyl)morpholine', 'Z1069652096', '4-(4-ethoxybenzoyl)-2-(3-fluorophenyl)morpholine', None]	329.142722	2.866270000000001	positive	enamdisc	pluskal_enamine_5007_D17_id
JMOMFBNDHYHEOE-UHFFFAOYSA-N	JMOMFBNDHYHEOE	O=C(NCc1nc(C(F)(F)F)n[nH]1)C1CCCC1	O=C(NCc1nc(C(F)(F)F)n[nH]1)C1CCCC1	Z1732853569	['Z1732853569', 'N-{[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl}cyclopentanecarboxamide', 'Z1732853569', 'N-{[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl}cyclopentanecarboxamide', None]	262.104146	1.5204799999999996	negative	enamdisc	pluskal_enamine_5007_D17_id
ZQHHHDYQDQGYBN-UHFFFAOYSA-N	ZQHHHDYQDQGYBN	Cc1cc(C(=O)NC(CCO)C2CCCCC2)c(C)n1CC(F)(F)F	Cc1cc(C(=O)NC(CCO)C2CCCCC2)c(C)n1CC(F)(F)F	N-(1-cyclohexyl-3-hydroxypropyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide	['N-(1-cyclohexyl-3-hydroxypropyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide']	360.202463	3.5642100000000028	positive	enamdisc	pluskal_enamine_5007_D18_id
OMMOZQOQSBUYMB-QWHCGFSZSA-N	OMMOZQOQSBUYMB	O=C(O)C1CCC(C2CCN(C(=O)C3(F)CCOCC3)CC2)O1	O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)C3(F)CCOCC3)CC2)O1	Z2761291401	['Z2761291401', '(2R,5S)-5-[1-(4-fluorooxane-4-carbonyl)piperidin-4-yl]oxolane-2-carboxylic acid', 'Z2761291401', '(2R,5S)-5-[1-(4-fluorooxane-4-carbonyl)piperidin-4-yl]oxolane-2-carboxylic acid', None]	329.163851	1.3758999999999997	both	enamdisc	pluskal_enamine_5007_D18_id
OUGMZCVXFMBXEQ-UHFFFAOYSA-N	OUGMZCVXFMBXEQ	Cc1cc(C2CCCN2C(=O)Nc2cnns2)c(C)cc1	Cc1cc(C2CCCN2C(=O)Nc2cnns2)c(C)cc1	2-(2,5-dimethylphenyl)-N-(1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide	['2-(2,5-dimethylphenyl)-N-(1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide']	302.120132	2.9792000000000014	both	enamdisc	pluskal_enamine_5007_D18_id
UJVQZDLHSKTMFM-UHFFFAOYSA-N	UJVQZDLHSKTMFM	CCCN(C(=O)c1ccnn1C)C1CCS(=O)(=O)C1	CCCN(C(=O)c1ccnn1C)C1CCS(=O)(=O)C1	Z970348606	['Z970348606', 'N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpyrazole-3-carboxamide', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-1-methyl-N-propyl-1H-pyrazole-5-carboxamide', 'Z970348606', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-1-methyl-N-propyl-1H-pyrazole-5-carboxamide', None]	285.114712	0.4046900000000002	positive	enamdisc	pluskal_enamine_5007_D18_id
VLESZCKPKUBIDN-UHFFFAOYSA-N	VLESZCKPKUBIDN	NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1	NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1	Z815202764	['Z815202764' '4-(4-chlorobenzoyl)-1,4-diazepane-1-sulfonamide']	317.06009	0.6366900000000009	both	enamdisc	pluskal_enamine_5007_D18_id
GPXSCSUSIRVTMQ-UHFFFAOYSA-N	GPXSCSUSIRVTMQ	Cc1cccn2cc(CC(=O)N3CC(C)OC4(CCOCC4)C3)nc12	Cc1cccn2cc(CC(=O)N3CC(C)OC4(CCOCC4)C3)nc12	Z1934715558	['Z1934715558', '1-{2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl}-2-{8-methylimidazo[1,2-a]pyridin-2-yl}ethan-1-one', 'Z1934715558', '1-{2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl}-2-{8-methylimidazo[1,2-a]pyridin-2-yl}ethan-1-one', None]	343.189592	1.6580900000000005	positive	enamdisc	pluskal_enamine_5007_D18_id
NZJIVLGYDIVACR-UHFFFAOYSA-N	NZJIVLGYDIVACR	Cc1nn2CC(NC(=O)N3CCCC3c3cc(Cl)c(Cl)cc3)CCc2n1	Cc1nn2CC(NC(=O)N3CCCC3c3cc(Cl)c(Cl)cc3)CCc2n1	2-(3,4-dichlorophenyl)-N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}pyrrolidine-1-carboxamide	['2-(3,4-dichlorophenyl)-N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}pyrrolidine-1-carboxamide']	393.112316	3.590690000000002	both	enamdisc	pluskal_enamine_5007_D18_id
FDHSIMLQIBHNLJ-UHFFFAOYSA-N	FDHSIMLQIBHNLJ	N#Cc1nc(N2CCC=C(c3ccncc3)C2)ccc1	N#Cc1nc(N2CCC=C(c3ccncc3)C2)ccc1	Z2094649982	"['Z2094649982', ""6-{1,2,5,6-tetrahydro-[3,4'-bipyridin]-1-yl}pyridine-2-carbonitrile"", 'Z2094649982', ""6-{1,2,5,6-tetrahydro-[3,4'-bipyridin]-1-yl}pyridine-2-carbonitrile"", None]"	262.121846	2.1519500000000003	positive	enamdisc	pluskal_enamine_5007_D18_id
IPPSTJQDPBUZGO-UHFFFAOYSA-N	IPPSTJQDPBUZGO	Cn1cc(C(=O)Nc2cn(CCN3CCOCC3)nc2)c(C(C)(C)C)n1	Cn1cc(C(=O)Nc2cn(CCN3CCOCC3)nc2)c(C(C)(C)C)n1	3-tert-butyl-1-methyl-N-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1H-pyrazole-4-carboxamide	['3-tert-butyl-1-methyl-N-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1H-pyrazole-4-carboxamide']	360.227374	1.00857	both	enamdisc	pluskal_enamine_5007_D19_id
KGXSDDMBVSCVIL-UHFFFAOYSA-N	KGXSDDMBVSCVIL	Cc1nc(N)c2c(C)c(C(=O)N3CCCC4CC43)sc2n1	Cc1nc(N)c2c(C)c(C(=O)N3CCCC4CC43)sc2n1	Z2088076036	['Z2088076036', '6-{2-azabicyclo[4.1.0]heptane-2-carbonyl}-2,5-dimethylthieno[2,3-d]pyrimidin-4-amine', 'Z2088076036', '6-{2-azabicyclo[4.1.0]heptane-2-carbonyl}-2,5-dimethylthieno[2,3-d]pyrimidin-4-amine', None]	302.120132	1.54168	positive	enamdisc	pluskal_enamine_5007_D19_id
KYFKCOFGHSMXBB-VTVVEXCCSA-N	KYFKCOFGHSMXBB	COc1ccccc1Oc1ccc(CNC2CC(Cn3ccnc3)CC2O)cc1	COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1	Z3686119786	['Z3686119786', 'rac-(1R,2R)-4-[(1H-imidazol-1-yl)methyl]-2-({[4-(2-methoxyphenoxy)phenyl]methyl}amino)cyclopentan-1-ol', 'Z3686119786', 'rac-(1R,2R)-4-[(1H-imidazol-1-yl)methyl]-2-({[4-(2-methoxyphenoxy)phenyl]methyl}amino)cyclopentan-1-ol', None]	393.205242	2.17136	both	enamdisc	pluskal_enamine_5007_D19_id
LILFHWPJKYJFMI-UHFFFAOYSA-N	LILFHWPJKYJFMI	CCn1ncc2c1c(=O)n(Cc1cc(=O)n(C)cc1)cn2	CCn1ncc2c1c(=O)n(Cc1cc(=O)n(C)cc1)cn2	Z2769205127	['Z2769205127', '4-({1-ethyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}methyl)-1-methyl-1,2-dihydropyridin-2-one', 'Z2769205127', '4-({1-ethyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}methyl)-1-methyl-1,2-dihydropyridin-2-one', None]	285.122575	1.6765499999999998	positive	enamdisc	pluskal_enamine_5007_D19_id
NHICTGPJMRCKAC-UHFFFAOYSA-N	NHICTGPJMRCKAC	CCN(CC)C(=O)CCCNC(=O)Cc1cc2ccccc2c(=O)[nH]1	CCN(CC)C(=O)CCCNC(=O)Cc1cc2ccccc2c(=O)[nH]1	AKOS033831055	['AKOS033831055', 'Z2254715611', 'N,N-diethyl-4-[2-(1-oxo-1,2-dihydroisoquinolin-3-yl)acetamido]butanamide', 'AKOS033831055', 'N,N-diethyl-4-[2-(1-oxo-1,2-dihydroisoquinolin-3-yl)acetamido]butanamide', None]	343.189592	2.252159999999999	both	enamdisc	pluskal_enamine_5007_D19_id
JDAVVIWOFRTHED-UHFFFAOYSA-N	JDAVVIWOFRTHED	O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1	O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1	Z2734142047	['Z2734142047', '3-(cyclopentylformamido)-3-(pyridin-2-yl)propanoic acid', 'Z2734142047', '3-(cyclopentylformamido)-3-(pyridin-2-yl)propanoic acid', None]	262.131742	1.84909	both	enamdisc	pluskal_enamine_5007_D19_id
BFZCBBFGUGWYFB-UHFFFAOYSA-N	BFZCBBFGUGWYFB	O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1	O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1	Z3063545421	['Z3063545421', 'N-[4-(5-chlorothiophen-2-yl)butyl]-2-hydroxy-2-(1-hydroxycyclobutyl)acetamide', 'Z3063545421', 'N-[4-(5-chlorothiophen-2-yl)butyl]-2-hydroxy-2-(1-hydroxycyclobutyl)acetamide', None]	317.085242	2.06159	both	enamdisc	pluskal_enamine_5007_D19_id
LTDMZGBWWHXEHZ-UHFFFAOYSA-N	LTDMZGBWWHXEHZ	CC(C)Cn1ncc(NC(=O)N2CCNC(=O)C2C)c1C(F)F	CC(C)Cn1ncc(NC(=O)N2CCNC(=O)C2C)c1C(F)F	Z1534281169	['Z1534281169', 'N-[5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide', 'Z1534281169', 'N-[5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide', None]	329.166331	1.3935799999999998	both	enamdisc	pluskal_enamine_5007_D19_id
SFJADAQSBXGDAD-UHFFFAOYSA-N	SFJADAQSBXGDAD	CC1CN(C(=O)c2csc(-c3ncccn3)n2)CC(=O)N1C	CC1CN(C(=O)c2csc(-c3ncccn3)n2)CC(=O)N1C	AKOS033727880	['AKOS033727880', 'Z2004912831', '1,6-dimethyl-4-[2-(pyrimidin-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one', 'AKOS033727880', '1,6-dimethyl-4-[2-(pyrimidin-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one', None]	317.094646	0.46807	positive	enamdisc	pluskal_enamine_5007_D20_id
LYABXZZNOJMVJI-UHFFFAOYSA-N	LYABXZZNOJMVJI	CCc1nn(C)cc1C(=O)NC1c2ccccc2CC1O	CCc1nn(C)cc1C(=O)NC1c2ccccc2CC1O	AKOS033439567	['AKOS033439567', 'Z1576058308', '3-ethyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-1H-pyrazole-4-carboxamide', 'AKOS033439567', '3-ethyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-1H-pyrazole-4-carboxamide', None]	285.147727	1.15176	both	enamdisc	pluskal_enamine_5007_D20_id
MJSHNDIJYOGLLI-UHFFFAOYSA-N	MJSHNDIJYOGLLI	CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O	CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O	Z509268006	['Z509268006', 'N-{4-[(dimethylcarbamoyl)methyl]phenyl}-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide', 'Z509268006', 'N-{4-[(dimethylcarbamoyl)methyl]phenyl}-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide', None]	393.205242	2.00066	both	enamdisc	pluskal_enamine_5007_D20_id
HSNYZMWFFGZQDT-UHFFFAOYSA-N	HSNYZMWFFGZQDT	CC(NC(=O)N1Cc2ccccc2CC1C)c1csnn1	CC(NC(=O)N1Cc2ccccc2CC1C)c1csnn1	Z2349276540	['Z2349276540', '3-methyl-N-[1-(1,2,3-thiadiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z2349276540', '3-methyl-N-[1-(1,2,3-thiadiazol-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	302.120132	2.5913700000000004	both	enamdisc	pluskal_enamine_5007_D20_id
PCTUURJVDKCDMW-UHFFFAOYSA-N	PCTUURJVDKCDMW	CC(C(=O)N(C)C1CCCCC1)n1cnc2c1CCNC21CCOCC1	CC(C(=O)N(C)C1CCCCC1)n1cnc2c1CCNC21CCOCC1	Z3040124681	"['Z3040124681', ""N-cyclohexyl-N-methyl-2-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxan]-1-yl}propanamide"", 'Z3040124681', ""N-cyclohexyl-N-methyl-2-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxan]-1-yl}propanamide"", None]"	360.252526	2.2771800000000004	positive	enamdisc	pluskal_enamine_5007_D20_id
QZHBJTWTAOWBDW-UHFFFAOYSA-N	QZHBJTWTAOWBDW	Cc1cc(COCC(=O)N2c3ccccc3N(C)CCC2C)no1	Cc1cc(COCC(=O)N2c3ccccc3N(C)CCC2C)no1	Z3049161031	['Z3049161031', '1-(2,5-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one', 'Z3049161031', '1-(2,5-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one', None]	329.173942	1.89058	positive	enamdisc	pluskal_enamine_5007_D20_id
IOBLHVPSCYJMCD-UHFFFAOYSA-N	IOBLHVPSCYJMCD	CCN(C(=O)c1cc(=O)n(-c2nc(C)cc(C)n2)[nH]1)C1CCCCC1	CCN(C(=O)c1cc(=O)n(-c2nc(C)cc(C)n2)[nH]1)C1CCCCC1	Z2890789393	['Z2890789393', 'N-cyclohexyl-1-(4,6-dimethylpyrimidin-2-yl)-N-ethyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide', 'Z2890789393', 'N-cyclohexyl-1-(4,6-dimethylpyrimidin-2-yl)-N-ethyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide', None]	343.200825	2.912990000000001	positive	enamdisc	pluskal_enamine_5007_D20_id
ZTWSBKVDAPQOIM-UHFFFAOYSA-N	ZTWSBKVDAPQOIM	CCc1ncncc1C(=O)NC1CCCCNC1=O	CCc1ncncc1C(=O)NC1CCCCNC1=O	Z748724906	['Z748724906', '4-ethyl-N-(2-oxoazepan-3-yl)pyrimidine-5-carboxamide', 'Z748724906', '4-ethyl-N-(2-oxoazepan-3-yl)pyrimidine-5-carboxamide', None]	262.142976	0.32808	positive	enamdisc	pluskal_enamine_5007_D20_id
FMEAUVDFTIOPNT-UHFFFAOYSA-N	FMEAUVDFTIOPNT	COc1cccc(C(C)N2CCN(C(=O)c3cnnn3C)CC2)c1	COc1cccc(C(C)N2CCN(C(=O)c3cnnn3C)CC2)c1	Z1986784918	['Z1986784918', '[4-[1-(3-Methoxyphenyl)ethyl]piperazin-1-yl]-(3-methyltriazol-4-yl)methanone', '1-[1-(3-methoxyphenyl)ethyl]-4-(1-methyl-1H-1,2,3-triazole-5-carbonyl)piperazine', 'Z1986784918', '1-[1-(3-methoxyphenyl)ethyl]-4-(1-methyl-1H-1,2,3-triazole-5-carbonyl)piperazine', None]	329.185175	0.7708699999999997	positive	enamdisc	pluskal_enamine_5007_D21_id
BTRGZADBOSZMAW-UHFFFAOYSA-N	BTRGZADBOSZMAW	COc1c(C(=O)N2CCN(C(=O)c3c(F)cc(F)cc3)CC2)cc(Cl)cc1	COc1c(C(=O)N2CCN(C(=O)c3c(F)cc(F)cc3)CC2)cc(Cl)cc1	Z1037927894	['Z1037927894', '1-(5-chloro-2-methoxybenzoyl)-4-(2,4-difluorobenzoyl)piperazine', 'Z1037927894', '1-(5-chloro-2-methoxybenzoyl)-4-(2,4-difluorobenzoyl)piperazine', None]	394.089577	2.653170000000001	positive	enamdisc	pluskal_enamine_5007_D21_id
XWTUCLCUDYMUGD-UHFFFAOYSA-N	XWTUCLCUDYMUGD	O=C(NCC1(N2CCCCC2)CCOCC1)c1nc2c(cc1)[nH]cn2	O=C(NCC1(N2CCCCC2)CCOCC1)c1nc2c(cc1)[nH]cn2	N-{[4-(piperidin-1-yl)oxan-4-yl]methyl}-3H-imidazo[4,5-b]pyridine-5-carboxamide	['N-{[4-(piperidin-1-yl)oxan-4-yl]methyl}-3H-imidazo[4,5-b]pyridine-5-carboxamide']	343.200825	1.2396699999999992	both	enamdisc	pluskal_enamine_5007_D21_id
XQFSTQXICRCMAM-UHFFFAOYSA-N	XQFSTQXICRCMAM	CC(C)(O)C1CCCN1C(=O)c1cc2c(cc1)[nH]c(=O)c(=O)[nH]2	CC(C)(O)C1CCCN1C(=O)c1cc2c(cc1)[nH]c(=O)c(=O)[nH]2	Z1550267708	['Z1550267708', '6-[2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione', 'Z1550267708', '6-[2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione', None]	317.137556	1.90855	both	enamdisc	pluskal_enamine_5007_D21_id
JFAVVBBIGUPLKC-UHFFFAOYSA-N	JFAVVBBIGUPLKC	COCCOc1c(S(=O)(=O)NC(=O)C2=COCC2)cc(Cl)cc1	COCCOc1c(S(=O)(=O)NC(=O)C2=COCC2)cc(Cl)cc1	Z1548948203	['Z1548948203', 'N-[5-chloro-2-(2-methoxyethoxy)benzenesulfonyl]-4,5-dihydrofuran-3-carboxamide', 'Z1548948203', 'N-[5-chloro-2-(2-methoxyethoxy)benzenesulfonyl]-4,5-dihydrofuran-3-carboxamide', None]	361.038686	0.90388	both	enamdisc	pluskal_enamine_5007_D21_id
GVNZSHVZCFUMQE-UHFFFAOYSA-N	GVNZSHVZCFUMQE	O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1	O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1	AKOS026186804	['AKOS026186804', 'Z1614643732', '1-{[3-(2-oxopiperidin-1-yl)phenyl]carbamoyl}cyclopropane-1-carboxylic acid', 'AKOS026186804', '1-{[3-(2-oxopiperidin-1-yl)phenyl]carbamoyl}cyclopropane-1-carboxylic acid', None]	302.126657	1.2455799999999997	both	enamdisc	pluskal_enamine_5007_D21_id
MTSBQMVYDYGCHO-UHFFFAOYSA-N	MTSBQMVYDYGCHO	Cc1nn(C)c(NC(=O)N2CCCC2c2cnccc2)c1	Cc1nn(C)c(NC(=O)N2CCCC2c2cnccc2)c1	AKOS034293412	['AKOS034293412', 'Z410716772', 'N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-(pyridin-3-yl)pyrrolidine-1-carboxamide', 'AKOS034293412', 'N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-(pyridin-3-yl)pyrrolidine-1-carboxamide', None]	285.15896	2.00249	positive	enamdisc	pluskal_enamine_5007_D21_id
ZKOHQEDWTWKZQM-UHFFFAOYSA-N	ZKOHQEDWTWKZQM	Cc1nn(C)c(C(=O)NCc2nncn2C(C)C)c1	Cc1nn(C)c(C(=O)NCc2nncn2C(C)C)c1	Z1127014312	['Z1127014312', '1,3-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazole-5-carboxamide', 'Z1127014312', '1,3-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazole-5-carboxamide', None]	262.154209	0.6667899999999993	both	enamdisc	pluskal_enamine_5007_D21_id
ZAEOPHXUCWFQGV-UHFFFAOYSA-N	ZAEOPHXUCWFQGV	Cn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccco2)n1	Cn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccco2)n1	Z2607512194	['Z2607512194', '4-[3-(furan-2-yl)-1-methyl-1H-pyrazole-4-amido]cyclohexane-1-carboxylic acid', 'Z2607512194', '4-[3-(furan-2-yl)-1-methyl-1H-pyrazole-4-amido]cyclohexane-1-carboxylic acid', None]	317.137556	1.6185699999999996	both	enamdisc	pluskal_enamine_5007_D22_id
VAMMVZDSHOXNRR-UHFFFAOYSA-N	VAMMVZDSHOXNRR	O=C(NS(=O)(=O)c1c(Cl)ccs1)C1CCC2CCCCC2C1	O=C(NS(=O)(=O)c1c(Cl)ccs1)C1CCC2CCCCC2C1	CHEMBL5003959	['CHEMBL5003959', 'AKOS033852818', 'Z2289231679', 'N-[(3-chlorothiophen-2-yl)sulfonyl]-decahydronaphthalene-2-carboxamide', 'CHEMBL5003959', 'N-[(3-chlorothiophen-2-yl)sulfonyl]-decahydronaphthalene-2-carboxamide', None]	361.057313	3.7048900000000033	both	enamdisc	pluskal_enamine_5007_D22_id
BVHJBFRNLMAFNN-UHFFFAOYSA-N	BVHJBFRNLMAFNN	COCCN1CCC(NC(=O)c2c(N)n(-c3ccccc3)nc2)CC1	COCCN1CCC(NC(=O)c2c(N)n(-c3ccccc3)nc2)CC1	AKOS033959332	['AKOS033959332', '5-amino-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-phenyl-1H-pyrazole-4-carboxamide', 'AKOS033959332', '5-amino-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-phenyl-1H-pyrazole-4-carboxamide', None]	343.200825	0.6697700000000013	positive	enamdisc	pluskal_enamine_5007_D22_id
IXPMRCGPTFDBKT-UHFFFAOYSA-N	IXPMRCGPTFDBKT	CCOc1ccc(C(=O)N(C)C2CCNCC2)cc1	CCOc1ccc(C(=O)N(C)C2CCNCC2)cc1	4-ethoxy-N-methyl-N-piperidin-4-ylbenzamide	['4-ethoxy-N-methyl-N-piperidin-4-ylbenzamide', 'Z439512834', '4-ethoxy-N-methyl-N-(piperidin-4-yl)benzamide', '4-ethoxy-N-methyl-N-piperidin-4-ylbenzamide', '4-ethoxy-N-methyl-N-(piperidin-4-yl)benzamide', None]	262.168128	1.3921799999999995	positive	enamdisc	pluskal_enamine_5007_D22_id
HBIHRGZGUHAILO-UHFFFAOYSA-N	HBIHRGZGUHAILO	CS(=O)(=O)NCc1cn(-c2ccccc2Br)nn1	CS(=O)(=O)NCc1cn(-c2ccccc2Br)nn1	Z1031161052	['Z1031161052', 'N-{[1-(2-bromophenyl)-1H-1,2,3-triazol-4-yl]methyl}methanesulfonamide', 'Z1031161052', 'N-{[1-(2-bromophenyl)-1H-1,2,3-triazol-4-yl]methyl}methanesulfonamide', None]	329.978609	0.8342799999999995	positive	enamdisc	pluskal_enamine_5007_D22_id
KVBBVXZVUHMKMM-GWCFXTLKSA-N	KVBBVXZVUHMKMM	CCC(C)C(NC(=O)c1cn(-c2cnccc2)nc1)C(=O)O	CC[C@H](C)[C@H](NC(=O)c1cn(-c2cnccc2)nc1)C(=O)O	AKOS026035299	['AKOS026035299', 'Z1517541190', '(2S,3S)-3-methyl-2-{[1-(pyridin-3-yl)-1H-pyrazol-4-yl]formamido}pentanoic acid', 'AKOS026035299', '(2S,3S)-3-methyl-2-{[1-(pyridin-3-yl)-1H-pyrazol-4-yl]formamido}pentanoic acid', None]	302.13789	1.25168	both	enamdisc	pluskal_enamine_5007_D22_id
WLBNZJCBUXTREF-UHFFFAOYSA-N	WLBNZJCBUXTREF	Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1	Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1	AKOS034596309	['AKOS034596309', 'Z806560260', '2-(difluoromethoxy)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl]benzamide', '2-(difluoromethoxy)-N-{2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}benzamide', 'AKOS034596309', '2-(difluoromethoxy)-N-{2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}benzamide', None]	394.145262	1.4888799999999995	positive	enamdisc	pluskal_enamine_5007_D22_id
TYWQGLBDBCVMSH-UHFFFAOYSA-N	TYWQGLBDBCVMSH	Cc1nnc(NC(=O)c2cc(N(C)C)ccc2)n1C1CC1	Cc1nnc(NC(=O)c2cc(N(C)C)ccc2)n1C1CC1	Z2061161504	['Z2061161504', 'N-(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)-3-(dimethylamino)benzamide', 'Z2061161504', 'N-(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)-3-(dimethylamino)benzamide', None]	285.15896	1.3690799999999994	positive	enamdisc	pluskal_enamine_5007_D22_id
OEZFHZOSPQQRLY-UHFFFAOYSA-N	OEZFHZOSPQQRLY	CN1CCCC1C(=O)N1CCN(C(=O)c2ncc(Oc3ccccc3)cc2)CC1	CN1CCCC1C(=O)N1CCN(C(=O)c2ncc(Oc3ccccc3)cc2)CC1	AKOS033722676	['AKOS033722676', 'Z1997153492', '1-(1-methylpyrrolidine-2-carbonyl)-4-(5-phenoxypyridine-2-carbonyl)piperazine', 'AKOS033722676', '1-(1-methylpyrrolidine-2-carbonyl)-4-(5-phenoxypyridine-2-carbonyl)piperazine', None]	394.200491	1.2729699999999995	positive	enamdisc	pluskal_enamine_5007_E3_id
BIZIKZVVSNWJGL-UHFFFAOYSA-N	BIZIKZVVSNWJGL	CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C	CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C	Z1505983758	['Z1505983758', '2,2,3,3-tetramethyl-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide', 'N-[(1-methanesulfonylpyrrolidin-3-yl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide', 'Z1505983758', 'N-[(1-methanesulfonylpyrrolidin-3-yl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide', None]	302.166414	1.0663	both	enamdisc	pluskal_enamine_5007_E3_id
YYKZAGCOCGLWSQ-UHFFFAOYSA-N	YYKZAGCOCGLWSQ	Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1	Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1	AKOS010216430	['AKOS010216430', 'Z715982914', '3-[methyl-(5-methylthiophen-2-yl)sulfonylamino]propanoic acid', '3-(N-methyl-5-methylthiophene-2-sulfonamido)propanoic acid', 'AKOS010216430', '3-(N-methyl-5-methylthiophene-2-sulfonamido)propanoic acid', None]	263.0286	0.989	both	enamdisc	pluskal_enamine_5007_E3_id
PROHHJYYWPAXAC-UHFFFAOYSA-N	PROHHJYYWPAXAC	CN(C)C(=O)N1CCN(C(=O)Cc2c3ccccc3n[nH]2)C(C)(C)C1	CN(C)C(=O)N1CCN(C(=O)Cc2c3ccccc3n[nH]2)C(C)(C)C1	Z1610746528	['Z1610746528', '4-[2-(1H-indazol-3-yl)acetyl]-N,N,3,3-tetramethylpiperazine-1-carboxamide', 'Z1610746528', '4-[2-(1H-indazol-3-yl)acetyl]-N,N,3,3-tetramethylpiperazine-1-carboxamide', None]	343.200825	1.2266699999999997	both	enamdisc	pluskal_enamine_5007_E3_id
XWLYXYALMKSKDR-UHFFFAOYSA-N	XWLYXYALMKSKDR	NC(=O)C1CN(C(=O)c2ccc(C(=O)NC3CC3)cc2)CCO1	NC(=O)C1CN(C(=O)c2ccc(C(=O)NC3CC3)cc2)CCO1	Z1521903555	['Z1521903555', '4-[4-(cyclopropylcarbamoyl)benzoyl]morpholine-2-carboxamide', 'Z1521903555', '4-[4-(cyclopropylcarbamoyl)benzoyl]morpholine-2-carboxamide', None]	317.137556	-0.2043199999999994	both	enamdisc	pluskal_enamine_5007_E3_id
GYCNRYVKBNXWAL-UHFFFAOYSA-N	GYCNRYVKBNXWAL	O=C(NCCc1nn(-c2ccccc2)cc1)c1cc(F)c(F)cc1Cl	O=C(NCCc1nn(-c2ccccc2)cc1)c1cc(F)c(F)cc1Cl	Z993405214	['Z993405214', '2-chloro-4,5-difluoro-N-[2-(1-phenyl-1H-pyrazol-3-yl)ethyl]benzamide', 'Z993405214', '2-chloro-4,5-difluoro-N-[2-(1-phenyl-1H-pyrazol-3-yl)ethyl]benzamide', None]	361.079346	3.4769700000000023	positive	enamdisc	pluskal_enamine_5007_E3_id
ICIWRCZLRRNOSV-UHFFFAOYSA-N	ICIWRCZLRRNOSV	Cc1n[nH]c(C)c1S(=O)(=O)NCCc1nc(C(=O)O)cs1	Cc1n[nH]c(C)c1S(=O)(=O)NCCc1nc(C(=O)O)cs1	AKOS015718053	['AKOS015718053', 'Z1274469060', '2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-1,3-thiazole-4-carboxylic acid', '2-[2-(3,5-dimethyl-1H-pyrazole-4-sulfonamido)ethyl]-1,3-thiazole-4-carboxylic acid', 'AKOS015718053', '2-[2-(3,5-dimethyl-1H-pyrazole-4-sulfonamido)ethyl]-1,3-thiazole-4-carboxylic acid', None]	330.045647	0.37539	both	enamdisc	pluskal_enamine_5007_E3_id
ULYXEHXEFGMCAK-UHFFFAOYSA-N	ULYXEHXEFGMCAK	O=C(O)CC1CN(S(=O)(=O)c2cnccc2)CCO1	O=C(O)CC1CN(S(=O)(=O)c2cnccc2)CCO1	AKOS015778783	['AKOS015778783', '2-(4-pyridin-3-ylsulfonylmorpholin-2-yl)acetic acid', 'Z1274798656', '2-[4-(pyridine-3-sulfonyl)morpholin-2-yl]acetic acid', 'AKOS015778783', '2-[4-(pyridine-3-sulfonyl)morpholin-2-yl]acetic acid', None]	286.062343	-0.1622099999999997	both	enamdisc	pluskal_enamine_5007_E3_id
SMFQDUBIFVWWKE-UHFFFAOYSA-N	SMFQDUBIFVWWKE	O=C(O)c1n[nH]c(C2CCN(C(=O)C3CC3)CC2)c1	O=C(O)c1n[nH]c(C2CCN(C(=O)C3CC3)CC2)c1	EN300-714860	['EN300-714860', 'Z3655931950', '3-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazole-5-carboxylic acid', '5-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazole-3-carboxylic acid', 'EN300-714860', '5-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazole-3-carboxylic acid', None]	263.126991	1.1144799999999997	both	enamdisc	pluskal_enamine_5007_E4_id
NZWNHPMUDKVING-UHFFFAOYSA-N	NZWNHPMUDKVING	O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cnccc1	O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cnccc1	Z908671528	['Z908671528', '3-{[1-(2-phenylacetyl)pyrrolidin-2-yl]formamido}-N-[(pyridin-3-yl)methyl]propanamide', 'Z908671528', '3-{[1-(2-phenylacetyl)pyrrolidin-2-yl]formamido}-N-[(pyridin-3-yl)methyl]propanamide', None]	394.200491	1.3283799999999997	both	enamdisc	pluskal_enamine_5007_E4_id
WWBBKWYVIZCQNA-UHFFFAOYSA-N	WWBBKWYVIZCQNA	O=C(CN1C(=O)c2ccccc2C1=O)NCc1c(-n2ccnc2)nccc1	O=C(CN1C(=O)c2ccccc2C1=O)NCc1c(-n2ccnc2)nccc1	AKOS034282816	['AKOS034282816', 'Z403663176', '2-(1,3-dioxoisoindol-2-yl)-N-[(2-imidazol-1-ylpyridin-3-yl)methyl]acetamide', '2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide', 'AKOS034282816', '2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide', None]	361.117489	0.8255599999999994	both	enamdisc	pluskal_enamine_5007_E4_id
GPGDTYFZVUWCIL-UHFFFAOYSA-N	GPGDTYFZVUWCIL	N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1	N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1	Z1154773617	['Z1154773617', '3-[2-(2-cyanobenzenesulfonamido)ethyl]benzoic acid', 'Z1154773617', '3-[2-(2-cyanobenzenesulfonamido)ethyl]benzoic acid', None]	330.067428	1.50534	both	enamdisc	pluskal_enamine_5007_E4_id
MKJRRINLUIEKNM-UHFFFAOYSA-N	MKJRRINLUIEKNM	CC(NC(=O)c1cc2c(cc1)cn[nH]2)C(=O)N1CCCC1	CC(NC(=O)c1cc2c(cc1)cn[nH]2)C(=O)N1CCCC1	Z954509540	['Z954509540', 'N-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1H-indazole-6-carboxamide', 'Z954509540', 'N-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1H-indazole-6-carboxamide', None]	286.142976	0.8204699999999998	both	enamdisc	pluskal_enamine_5007_E4_id
JTUOUCKLEZUTRN-WCQYABFASA-N	JTUOUCKLEZUTRN	Cc1nccc(NC2COCCC2NC(=O)c2noc(C)c2)n1	Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2noc(C)c2)n1	5-methyl-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]-1,2-oxazole-3-carboxamide	['5-methyl-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]-1,2-oxazole-3-carboxamide']	317.148789	0.5361	positive	enamdisc	pluskal_enamine_5007_E4_id
XMNYVEWYGJSJTM-GOEBONIOSA-N	XMNYVEWYGJSJTM	COC1CC(COc2cnccc2)N(Cc2ccnn2C)C1	CO[C@@H]1C[C@@H](COc2cnccc2)N(Cc2ccnn2C)C1	Z2053427460	['Z2053427460', '3-{[(2S,4R)-4-methoxy-1-[(1-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl]methoxy}pyridine', 'Z2053427460', '3-{[(2S,4R)-4-methoxy-1-[(1-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl]methoxy}pyridine', None]	302.174276	0.9662799999999998	positive	enamdisc	pluskal_enamine_5007_E4_id
OGCBOWXMOAUPFS-UHFFFAOYSA-N	OGCBOWXMOAUPFS	CC(C)(C)C(=O)NCc1nc(-c2cnc(N3CCCCC3)cc2)no1	CC(C)(C)C(=O)NCc1nc(-c2cnc(N3CCCCC3)cc2)no1	Z1197748593	['Z1197748593', '2,2-dimethyl-N-({3-[6-(piperidin-1-yl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}methyl)propanamide', 'Z1197748593', '2,2-dimethyl-N-({3-[6-(piperidin-1-yl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}methyl)propanamide', None]	343.200825	1.9688599999999992	positive	enamdisc	pluskal_enamine_5007_E4_id
LWLULTSRMSAMAA-UHFFFAOYSA-N	LWLULTSRMSAMAA	COc1c(F)cc(C(C)NC(=O)c2cn3CCCCc3n2)cc1	COc1c(F)cc(C(C)NC(=O)c2cn3CCCCc3n2)cc1	AKOS033719810	['AKOS033719810', 'Z1993854401', 'N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide', 'N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxamide', 'AKOS033719810', 'N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxamide', None]	317.153955	2.23156	positive	enamdisc	pluskal_enamine_5007_E5_id
ZNTOXTJTTWRSBU-UHFFFAOYSA-N	ZNTOXTJTTWRSBU	Cc1ccc(C(=O)NCC(=O)NCc2nn(C)cc2)cc1	Cc1ccc(C(=O)NCC(=O)NCc2nn(C)cc2)cc1	Z1552620864	['Z1552620864', 'N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-[(4-methylphenyl)formamido]acetamide', 'Z1552620864', 'N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-[(4-methylphenyl)formamido]acetamide', None]	286.142976	0.6105899999999997	both	enamdisc	pluskal_enamine_5007_E5_id
UZHKWEPSEKVTEW-DPBOGPHSSA-N	UZHKWEPSEKVTEW	CCc1nnc(C2CC(O)CN2C(=O)C2CC2c2c(Cl)cc(Cl)cc2)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2CC2c2c(Cl)cc(Cl)cc2)o1	Z1753995353	['Z1753995353', '(3R,5R)-1-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', 'Z1753995353', '(3R,5R)-1-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', None]	395.080347	3.212670000000002	both	enamdisc	pluskal_enamine_5007_E5_id
ZVENKMHSQUGERO-UHFFFAOYSA-N	ZVENKMHSQUGERO	O=C(NCc1cc(Cl)c(F)cc1)c1cnc(-n2cccn2)cc1	O=C(NCc1cc(Cl)c(F)cc1)c1cnc(-n2cccn2)cc1	1251691-38-9	"['1251691-38-9'
 'N-(3-chloro-4-fluorobenzyl)-6-(1H-pyrazol-1-yl)nicotinamide'
 'N-[(3-chloro-4-fluorophenyl)methyl]-6-(1H-pyrazol-1-yl)pyridine-3-carboxamide'
 'F3406-8149' 'AKOS024485735' 'Z997616982'
 'N-[(3-chloro-4-fluorophenyl)methyl]-6-pyrazol-1-ylpyridine-3-carboxamide']"	330.068367	2.6903700000000006	both	enamdisc	pluskal_enamine_5007_E5_id
HCOFRMXNWSWZCU-UHFFFAOYSA-N	HCOFRMXNWSWZCU	CCOC(=O)CN1Cc2ccccc2OC(C)(C)C1	CCOC(=O)CN1Cc2ccccc2OC(C)(C)C1	ethyl 2-(2,2-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetate	['ethyl 2-(2,2-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetate']	263.152144	1.70558	positive	enamdisc	pluskal_enamine_5007_E5_id
FJTFYOVXJBPBHS-UHFFFAOYSA-N	FJTFYOVXJBPBHS	COC(=O)c1c(CN2CCN(C(C)=O)CC2)oc(Br)c1	COC(=O)c1c(CN2CCN(C(C)=O)CC2)oc(Br)c1	AKOS034124050	"['AKOS034124050' 'Z3016332409'
 'Methyl 2-[(4-acetylpiperazin-1-yl)methyl]-5-bromofuran-3-carboxylate']"	344.037169	1.38338	positive	enamdisc	pluskal_enamine_5007_E5_id
XKEWXLIIXQEYED-UHFFFAOYSA-N	XKEWXLIIXQEYED	CNc1c2cnn(-c3cc(Br)ccc3)c2ncn1	CNc1c2cnn(-c3cc(Br)ccc3)c2ncn1	1327854-82-9	"['1327854-82-9'
 '1-(3-bromophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine'
 'AKOS012321026' 'EN300-14828755' 'Z1080331984'
 '1-(3-bromophenyl)-N-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine']"	303.011957	1.6206599999999995	both	enamdisc	pluskal_enamine_5007_E5_id
GHBVWYQIWIOPRU-UHFFFAOYSA-N	GHBVWYQIWIOPRU	COc1cc(F)c(-c2cc(F)c(C(=O)NCCC3(O)CCC3)cc2)cc1	COc1cc(F)c(-c2cc(F)c(C(=O)NCCC3(O)CCC3)cc2)cc1	Z2045077562	"['Z2045077562', ""2',3-difluoro-N-[2-(1-hydroxycyclobutyl)ethyl]-4'-methoxy-[1,1'-biphenyl]-4-carboxamide"", 'Z2045077562', ""2',3-difluoro-N-[2-(1-hydroxycyclobutyl)ethyl]-4'-methoxy-[1,1'-biphenyl]-4-carboxamide"", None]"	361.14895	2.7781600000000006	positive	enamdisc	pluskal_enamine_5007_E5_id
QGMBVINMRKVYAG-UHFFFAOYSA-N	QGMBVINMRKVYAG	COC(=O)c1cc2c(cc(C(=O)N3Cc4c(C3)n(C)nc4)[nH]2)s1	COC(=O)c1cc2c(cc(C(=O)N3Cc4c(C3)n(C)nc4)[nH]2)s1	Z3356250083	['Z3356250083', 'methyl 5-{1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-4H-thieno[3,2-b]pyrrole-2-carboxylate', 'Z3356250083', 'methyl 5-{1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-4H-thieno[3,2-b]pyrrole-2-carboxylate', None]	330.078661	1.2582399999999998	both	enamdisc	pluskal_enamine_5007_E6_id
IKNOYSXTDRVKCK-UHFFFAOYSA-N	IKNOYSXTDRVKCK	COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1	COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1	Z1021872586	['Z1021872586', 'N-(3,4-dimethoxyphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide', 'N-(3,4-dimethoxyphenyl)-2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanamide', 'Z1021872586', 'N-(3,4-dimethoxyphenyl)-2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanamide', None]	361.163771	0.5899699999999997	both	enamdisc	pluskal_enamine_5007_E6_id
LUPWHESILYWAMJ-UHFFFAOYSA-N	LUPWHESILYWAMJ	O=C(NC1CCOC1c1cc(F)c(Cl)cc1)C1CC1c1c(F)cccc1F	O=C(NC1CCOC1c1cc(F)c(Cl)cc1)C1CC1c1c(F)cccc1F	AKOS033444893	['AKOS033444893', 'N-[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide', 'AKOS033444893', 'N-[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide', None]	395.089991	4.397780000000003	both	enamdisc	pluskal_enamine_5007_E6_id
LSNXNLXNDQAAFC-UHFFFAOYSA-N	LSNXNLXNDQAAFC	O=S(=O)(NCc1noc(C(F)F)c1)c1cc2c(cc1)OCCC2	O=S(=O)(NCc1noc(C(F)F)c1)c1cc2c(cc1)OCCC2	Z2919360154	['Z2919360154', 'N-{[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-sulfonamide', 'Z2919360154', 'N-{[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-sulfonamide', None]	344.064234	1.68115	negative	enamdisc	pluskal_enamine_5007_E6_id
FKVSMXJKYPOSQB-UHFFFAOYSA-N	FKVSMXJKYPOSQB	CC(C)C1(C(=O)O)CCN(S(=O)(=O)c2cccs2)C1	CC(C)C1(C(=O)O)CCN(S(=O)(=O)c2cccs2)C1	3-(propan-2-yl)-1-(thiophene-2-sulfonyl)pyrrolidine-3-carboxylic acid	['3-(propan-2-yl)-1-(thiophene-2-sulfonyl)pyrrolidine-3-carboxylic acid']	303.0599	1.7614900000000002	both	enamdisc	pluskal_enamine_5007_E6_id
ALOMQOXTGSCEQE-UHFFFAOYSA-N	ALOMQOXTGSCEQE	NC(=O)N1CCN(c2c3ncsc3ncn2)CC1	NC(=O)N1CCN(c2c3ncsc3ncn2)CC1	Z2970969638	['Z2970969638', '4-{[1,3]thiazolo[5,4-d]pyrimidin-7-yl}piperazine-1-carboxamide', 'Z2970969638', '4-{[1,3]thiazolo[5,4-d]pyrimidin-7-yl}piperazine-1-carboxamide', None]	264.07933	-0.5220299999999995	positive	enamdisc	pluskal_enamine_5007_E6_id
MRELQIQORNPDGC-UHFFFAOYSA-N	MRELQIQORNPDGC	CC1(C)CC(NC(=O)c2cn(-c3ccccc3F)nc2)CCO1	CC1(C)CC(NC(=O)c2cn(-c3ccccc3F)nc2)CCO1	Z1510955268	['Z1510955268', 'N-(2,2-dimethyloxan-4-yl)-1-(2-fluorophenyl)-1H-pyrazole-4-carboxamide', 'Z1510955268', 'N-(2,2-dimethyloxan-4-yl)-1-(2-fluorophenyl)-1H-pyrazole-4-carboxamide', None]	317.153955	2.4540800000000003	positive	enamdisc	pluskal_enamine_5007_E6_id
QQFXWCKGMWTHKU-UHFFFAOYSA-N	QQFXWCKGMWTHKU	Cc1cc(C(=O)N2CC(n3cc(CO)nn3)C2)c(C)cc1	Cc1cc(C(=O)N2CC(n3cc(CO)nn3)C2)c(C)cc1	Z3091706379	['Z3091706379', '{1-[1-(2,5-dimethylbenzoyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol', 'Z3091706379', '{1-[1-(2,5-dimethylbenzoyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol', None]	286.142976	0.8654999999999999	positive	enamdisc	pluskal_enamine_5007_E6_id
JPMYKDVPBQRURH-UHFFFAOYSA-N	JPMYKDVPBQRURH	Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1	Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1	AKOS034018723	['AKOS034018723', 'Z2755585258', '3-[[4-(3-Methyl-1,2-oxazol-5-yl)oxan-4-yl]carbamoyl]benzoic acid', '3-{[4-(3-methyl-1,2-oxazol-5-yl)oxan-4-yl]carbamoyl}benzoic acid', 'AKOS034018723', '3-{[4-(3-methyl-1,2-oxazol-5-yl)oxan-4-yl]carbamoyl}benzoic acid', None]	330.121572	1.89808	both	enamdisc	pluskal_enamine_5007_E7_id
BGCTZFVJBKDZJL-UHFFFAOYSA-N	BGCTZFVJBKDZJL	Cc1c(OC(C)C)ccc(S(=O)(=O)NOCC(=O)O)c1	Cc1c(OC(C)C)ccc(S(=O)(=O)NOCC(=O)O)c1	Z737875076	['Z737875076', '2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]oxyacetic acid', '2-{[3-methyl-4-(propan-2-yloxy)benzenesulfonamido]oxy}acetic acid', 'Z737875076', '2-{[3-methyl-4-(propan-2-yloxy)benzenesulfonamido]oxy}acetic acid', None]	303.077658	0.4515899999999999	both	enamdisc	pluskal_enamine_5007_E7_id
PCUODVCWLGWJLP-UHFFFAOYSA-N	PCUODVCWLGWJLP	Cc1nc(C2CCCN(c3nc(-c4cnccc4)nc4c3CCC4)C2)n[nH]1	Cc1nc(C2CCCN(c3nc(-c4cnccc4)nc4c3CCC4)C2)n[nH]1	Z1449917375	['Z1449917375', '3-{4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine', 'Z1449917375', '3-{4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine', None]	361.201494	1.85835	both	enamdisc	pluskal_enamine_5007_E7_id
DSIWYWDJDGZALF-VIFPVBQESA-N	DSIWYWDJDGZALF	NC(=O)CC(NS(=O)(=O)c1cc2c(cc1)OCCCO2)C(=O)O	NC(=O)C[C@H](NS(=O)(=O)c1cc2c(cc1)OCCCO2)C(=O)O	(2S)-3-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)propanoic acid	['(2S)-3-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)propanoic acid']	344.067822	-1.5780299999999978	both	enamdisc	pluskal_enamine_5007_E7_id
AIVTVBHRYZGNQZ-UHFFFAOYSA-N	AIVTVBHRYZGNQZ	NC(=O)CN1CCN(C(=O)C2(c3ccccc3)CCCO2)CC1	NC(=O)CN1CCN(C(=O)C2(c3ccccc3)CCCO2)CC1	AKOS034088636	"['AKOS034088636' 'Z2950535431'
 '2-[4-(2-Phenyloxolane-2-carbonyl)piperazin-1-yl]acetamide']"	317.173942	0.2670900000000007	positive	enamdisc	pluskal_enamine_5007_E7_id
XHQMAYVFIGMPMS-UHFFFAOYSA-N	XHQMAYVFIGMPMS	CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cc(Cl)ccc3)CC2)n1C	CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cc(Cl)ccc3)CC2)n1C	Z2166255838	['Z2166255838', 'N-(1-{5-[4-(3-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)methanesulfonamide', 'Z2166255838', 'N-(1-{5-[4-(3-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)methanesulfonamide', None]	395.118274	1.8823700000000003	both	enamdisc	pluskal_enamine_5007_E7_id
ULJXJBNAWXEIDE-UHFFFAOYSA-N	ULJXJBNAWXEIDE	CC1(C)CNC(=O)C1NCc1nnc(-c2ccccc2)o1	CC1(C)CNC(=O)C1NCc1nnc(-c2ccccc2)o1	4,4-dimethyl-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}pyrrolidin-2-one	['4,4-dimethyl-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}pyrrolidin-2-one']	286.142976	0.91607	positive	enamdisc	pluskal_enamine_5007_E7_id
SPYMMXZEFUXJDU-UHFFFAOYSA-N	SPYMMXZEFUXJDU	O=C(O)C1COCCN1C(=O)CCc1cnccc1	O=C(O)C1COCCN1C(=O)CCc1cnccc1	AKOS014884860	['AKOS014884860', '4-(3-pyridin-3-ylpropanoyl)morpholine-3-carboxylic acid', 'Z1263730190', '4-[3-(pyridin-3-yl)propanoyl]morpholine-3-carboxylic acid', 'AKOS014884860', '4-[3-(pyridin-3-yl)propanoyl]morpholine-3-carboxylic acid', None]	264.111007	0.27149	both	enamdisc	pluskal_enamine_5007_E7_id
SDHMGEXYSLOKBC-UHFFFAOYSA-N	SDHMGEXYSLOKBC	CCN1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1	CCN1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1	1-[3-(4-BROMOPHENYL)-1H-PYRAZOLE-5-CARBONYL]-4-ETHYLPIPERAZINE	"['1-[3-(4-BROMOPHENYL)-1H-PYRAZOLE-5-CARBONYL]-4-ETHYLPIPERAZINE'
 'AKOS001920070']"	362.074223	2.18217	negative	enamdisc	pluskal_enamine_5007_E8_id
DXZLLBKPFLUSTH-UHFFFAOYSA-N	DXZLLBKPFLUSTH	O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1	O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1	Z2237421278	['Z2237421278', '2-{4-[3-(benzyloxy)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetic acid', 'Z2237421278', '2-{4-[3-(benzyloxy)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetic acid', None]	330.132805	0.6845799999999995	both	enamdisc	pluskal_enamine_5007_E8_id
KPEGUARJVGBTPZ-UHFFFAOYSA-N	KPEGUARJVGBTPZ	CNS(=O)(=O)CC(=O)Nc1ccc(-n2ncc3ccccc32)cc1	CNS(=O)(=O)CC(=O)Nc1ccc(-n2ncc3ccccc32)cc1	Z1594125266	['Z1594125266', 'N-[4-(1H-indazol-1-yl)phenyl]-2-(methylsulfamoyl)acetamide', 'Z1594125266', 'N-[4-(1H-indazol-1-yl)phenyl]-2-(methylsulfamoyl)acetamide', None]	344.094311	0.5141600000000004	both	enamdisc	pluskal_enamine_5007_E8_id
DDLZOLDMVNYUKH-UHFFFAOYSA-N	DDLZOLDMVNYUKH	COC(=O)c1n[nH]c2c1CN(C(=O)c1ccccc1F)CC2	COC(=O)c1n[nH]c2c1CN(C(=O)c1ccccc1F)CC2	Z2297901229	['Z2297901229', 'methyl 5-(2-fluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate', 'Z2297901229', 'methyl 5-(2-fluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate', None]	303.10192	1.31506	positive	enamdisc	pluskal_enamine_5007_E8_id
CKGBIKDNOAEWJU-UHFFFAOYSA-N	CKGBIKDNOAEWJU	Cc1noc(-c2ccccc2)c1NC(=O)NC(C)(C)C(C)(C)O	Cc1noc(-c2ccccc2)c1NC(=O)NC(C)(C)C(C)(C)O	Z1732284018	['Z1732284018', '3-(3-hydroxy-2,3-dimethylbutan-2-yl)-1-(3-methyl-5-phenyl-1,2-oxazol-4-yl)urea', 'Z1732284018', '3-(3-hydroxy-2,3-dimethylbutan-2-yl)-1-(3-methyl-5-phenyl-1,2-oxazol-4-yl)urea', None]	317.173942	2.505680000000001	both	enamdisc	pluskal_enamine_5007_E8_id
MOMGIWAHLGCZMF-UHFFFAOYSA-N	MOMGIWAHLGCZMF	CC(NC(=O)N1CCn2c(Cc3ccccc3Cl)nnc2C1)c1ccccc1	CC(NC(=O)N1CCn2c(Cc3ccccc3Cl)nnc2C1)c1ccccc1	Z2859441602	['Z2859441602', '3-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', 'Z2859441602', '3-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', None]	395.151288	3.5898600000000025	both	enamdisc	pluskal_enamine_5007_E8_id
RPZGCCNRLNUGIZ-DGCLKSJQSA-N	RPZGCCNRLNUGIZ	CNC(=O)CC1CN(c2nc3ccccc3cn2)CC1O	CNC(=O)C[C@@H]1CN(c2nc3ccccc3cn2)C[C@H]1O	Z3686392196	['Z3686392196', 'rac-2-[(3R,4S)-4-hydroxy-1-(quinazolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide', 'Z3686392196', 'rac-2-[(3R,4S)-4-hydroxy-1-(quinazolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide', None]	286.142976	-0.2460300000000003	positive	enamdisc	pluskal_enamine_5007_E8_id
CKTSKRJBOLHVOZ-UHFFFAOYSA-N	CKTSKRJBOLHVOZ	O=C(NCCc1nccnc1)NC1CCC(O)CC1	O=C(NCCc1nccnc1)NC1CCC(O)CC1	Z1587960374	['Z1587960374', '1-[2-(pyrazin-2-yl)ethyl]-3-[(1r,4r)-4-hydroxycyclohexyl]urea', 'Z1587960374', '1-[2-(pyrazin-2-yl)ethyl]-3-[(1r,4r)-4-hydroxycyclohexyl]urea', None]	264.158626	0.5670899999999993	positive	enamdisc	pluskal_enamine_5007_E8_id
WWRNHGJGSTVQAD-UHFFFAOYSA-N	WWRNHGJGSTVQAD	CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1	CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1	AKOS034245399	['AKOS034245399', '1-(2-ethoxybenzoyl)-N-[3-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide', 'AKOS034245399', '1-(2-ethoxybenzoyl)-N-[3-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide', None]	395.184506	1.7357599999999995	both	enamdisc	pluskal_enamine_5007_E9_id
ZIMZJGAMYSYJMT-UHFFFAOYSA-N	ZIMZJGAMYSYJMT	CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F	CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F	AKOS034779002	"['AKOS034779002' 'Z991606390'
 'N-(2-fluorophenyl)-1-(furan-3-carbonyl)-N-methylpiperidine-4-carboxamide']"	330.137971	2.4985800000000005	positive	enamdisc	pluskal_enamine_5007_E9_id
PFWKCDWLNJKUGH-UHFFFAOYSA-N	PFWKCDWLNJKUGH	COc1cn2ncc(C(=O)N3CCCC(C)(OC)C3)c2cc1	COc1cn2ncc(C(=O)N3CCCC(C)(OC)C3)c2cc1	Z2494029568	['Z2494029568', '3-methoxy-1-{6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl}-3-methylpiperidine', 'Z2494029568', '3-methoxy-1-{6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl}-3-methylpiperidine', None]	303.158292	1.2526699999999995	positive	enamdisc	pluskal_enamine_5007_E9_id
AKURCJZOZFFRGL-UHFFFAOYSA-N	AKURCJZOZFFRGL	Cn1cc(CC(=O)NC2(C(N)=O)CCCCC2)cn1	Cn1cc(CC(=O)NC2(C(N)=O)CCCCC2)cn1	AKOS034789112	['AKOS034789112', 'Z996098808', '1-[[2-(1-Methylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide', '1-[2-(1-methyl-1H-pyrazol-4-yl)acetamido]cyclohexane-1-carboxamide', 'AKOS034789112', '1-[2-(1-methyl-1H-pyrazol-4-yl)acetamido]cyclohexane-1-carboxamide', None]	264.158626	0.2122900000000001	both	enamdisc	pluskal_enamine_5007_E9_id
HOXDAYXEBLGRPE-UHFFFAOYSA-N	HOXDAYXEBLGRPE	O=C(NCCc1nnc(-c2ccccc2)o1)c1cc(C(F)(F)F)ncc1	O=C(NCCc1nnc(-c2ccccc2)o1)c1cc(C(F)(F)F)ncc1	Z2153108522	['Z2153108522', 'N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-2-(trifluoromethyl)pyridine-4-carboxamide', 'Z2153108522', 'N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-2-(trifluoromethyl)pyridine-4-carboxamide', None]	362.09906	2.5787500000000003	both	enamdisc	pluskal_enamine_5007_E9_id
GCGKECLOKYDDPL-UHFFFAOYSA-N	GCGKECLOKYDDPL	CC(C)c1cc(S(=O)(=O)NC2CCCCNC2=O)c(Cl)cc1	CC(C)c1cc(S(=O)(=O)NC2CCCCNC2=O)c(Cl)cc1	Z2042503295	['Z2042503295', '2-chloro-N-(2-oxoazepan-3-yl)-5-(propan-2-yl)benzene-1-sulfonamide', 'Z2042503295', '2-chloro-N-(2-oxoazepan-3-yl)-5-(propan-2-yl)benzene-1-sulfonamide', None]	344.096141	2.24768	positive	enamdisc	pluskal_enamine_5007_E9_id
MVTLADZTCSFFQH-UHFFFAOYSA-N	MVTLADZTCSFFQH	Cc1nccc(N2CCN(C(=O)c3cncn3C)CC2)n1	Cc1nccc(N2CCN(C(=O)c3cncn3C)CC2)n1	AKOS033639852	['AKOS033639852', 'Z1873646612', '(3-Methylimidazol-4-yl)-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone', '2-methyl-4-[4-(1-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]pyrimidine', 'AKOS033639852', '2-methyl-4-[4-(1-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]pyrimidine', None]	286.154209	-0.0091099999999999	positive	enamdisc	pluskal_enamine_5007_E9_id
XKCOYXREKVQNJF-UHFFFAOYSA-N	XKCOYXREKVQNJF	CC(C)OCC(=O)Nc1c(-c2cn(C)nc2)nc2CCCCn21	CC(C)OCC(=O)Nc1c(-c2cn(C)nc2)nc2CCCCn21	Z2965494848	['Z2965494848', 'N-[2-(1-methyl-1H-pyrazol-4-yl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl]-2-(propan-2-yloxy)acetamide', 'Z2965494848', 'N-[2-(1-methyl-1H-pyrazol-4-yl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl]-2-(propan-2-yloxy)acetamide', None]	317.185175	1.1680599999999992	positive	enamdisc	pluskal_enamine_5007_E9_id
ZZUUJDZFAPYXFS-UHFFFAOYSA-N	ZZUUJDZFAPYXFS	c1ccc2c(c1)OCCC2c1nc(-c2cc3c(cc2)nc[nH]3)no1	c1ccc2c(c1)OCCC2c1nc(-c2cc3c(cc2)nc[nH]3)no1	Z1685092290	['Z1685092290', '5-[5-(3,4-dihydro-2H-1-benzopyran-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole', 'Z1685092290', '5-[5-(3,4-dihydro-2H-1-benzopyran-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole', None]	318.111676	2.14703	both	enamdisc	pluskal_enamine_5007_E10_id
UMCNISMSONBCNQ-UHFFFAOYSA-N	UMCNISMSONBCNQ	CC(=O)NCC(=O)N1CCCCC1c1ccnn1C	CC(=O)NCC(=O)N1CCCCC1c1ccnn1C	Z1985450486	['Z1985450486', 'N-{2-[2-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}acetamide', 'Z1985450486', 'N-{2-[2-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}acetamide', None]	264.158626	0.5550899999999992	positive	enamdisc	pluskal_enamine_5007_E10_id
YZLFYMPZXCALOR-UHFFFAOYSA-N	YZLFYMPZXCALOR	Cn1ncc(CNC(=O)c2cnc(N3CCCC3)cc2)n1	Cn1ncc(CNC(=O)c2cnc(N3CCCC3)cc2)n1	Z2098692863	['Z2098692863', 'N-[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide', 'Z2098692863', 'N-[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide', None]	286.154209	0.2502699999999993	positive	enamdisc	pluskal_enamine_5007_E10_id
BALUKXAJVAGSHN-UHFFFAOYSA-N	BALUKXAJVAGSHN	CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1	CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1	Z804330414	['Z804330414', '2-ethoxy-N-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)benzamide', 'Z804330414', '2-ethoxy-N-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)benzamide', None]	330.140199	2.3083600000000004	positive	enamdisc	pluskal_enamine_5007_E10_id
HGIXARANWJHXQV-UHFFFAOYSA-N	HGIXARANWJHXQV	COc1ccccc1N1CC(C(=O)NC2CCCN(c3ncccn3)C2)CC1=O	COc1ccccc1N1CC(C(=O)NC2CCCN(c3ncccn3)C2)CC1=O	AKOS034418065	['AKOS034418065', 'Z511346236', '1-(2-methoxyphenyl)-5-oxo-N-(1-pyrimidin-2-ylpiperidin-3-yl)pyrrolidine-3-carboxamide', '1-(2-methoxyphenyl)-5-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrrolidine-3-carboxamide', 'AKOS034418065', '1-(2-methoxyphenyl)-5-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrrolidine-3-carboxamide', None]	395.19574	0.3996700000000008	both	enamdisc	pluskal_enamine_5007_E10_id
LYGQEOAVPLQDBN-UHFFFAOYSA-N	LYGQEOAVPLQDBN	O=C1Nc2c(cc(F)cc2)C1CC(=O)N1CCCC(C(F)(F)F)C1	O=C1Nc2c(cc(F)cc2)C1CC(=O)N1CCCC(C(F)(F)F)C1	AKOS034030772	['AKOS034030772', 'Z2787447309', '5-fluoro-3-{2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl}-2,3-dihydro-1H-indol-2-one', 'AKOS034030772', '5-fluoro-3-{2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl}-2,3-dihydro-1H-indol-2-one', None]	344.114791	2.6170800000000014	both	enamdisc	pluskal_enamine_5007_E10_id
AJAFVPBKWACWAU-UHFFFAOYSA-N	AJAFVPBKWACWAU	Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1	Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1	Z1546536606	['Z1546536606', 'N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methyl-1H-pyrazole-4-carboxamide', 'Z1546536606', 'N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methyl-1H-pyrazole-4-carboxamide', None]	362.130967	2.608670000000001	both	enamdisc	pluskal_enamine_5007_E10_id
SFNSGPRPXRBUCD-UHFFFAOYSA-N	SFNSGPRPXRBUCD	O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1	O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1	AKOS033025431	['AKOS033025431', 'Z1080889400', '4-(benzyloxy)-1-(oxane-3-carbonyl)piperidine', 'AKOS033025431', '4-(benzyloxy)-1-(oxane-3-carbonyl)piperidine', None]	303.183444	2.566090000000001	positive	enamdisc	pluskal_enamine_5007_E10_id
YXFGWCXNPPDMRC-UHFFFAOYSA-N	YXFGWCXNPPDMRC	Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1	Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1	Z3605969840	['Z3605969840', 'N-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide', 'Z3605969840', 'N-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide', None]	318.149204	1.4541699999999995	positive	enamdisc	pluskal_enamine_5007_E11_id
UUXKOEBTAWUAMX-UHFFFAOYSA-N	UUXKOEBTAWUAMX	CC(=O)N1CCC(CNC(=O)NCc2csc(-c3ccco3)n2)CC1	CC(=O)N1CCC(CNC(=O)NCc2csc(-c3ccco3)n2)CC1	Z1432543046	['Z1432543046', '1-[(1-acetylpiperidin-4-yl)methyl]-3-{[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl}urea', 'Z1432543046', '1-[(1-acetylpiperidin-4-yl)methyl]-3-{[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl}urea', None]	362.141262	2.0260700000000007	both	enamdisc	pluskal_enamine_5007_E11_id
BPXQCGKYEJRPCO-UHFFFAOYSA-N	BPXQCGKYEJRPCO	CC(O)CCNC(=O)Nc1ccccc1N1CC2CCC1C2	CC(O)CCNC(=O)Nc1ccccc1N1CC2CCC1C2	Z1931295396	['Z1931295396', '1-(2-{2-azabicyclo[2.2.1]heptan-2-yl}phenyl)-3-(3-hydroxybutyl)urea', 'Z1931295396', '1-(2-{2-azabicyclo[2.2.1]heptan-2-yl}phenyl)-3-(3-hydroxybutyl)urea', None]	303.194677	1.80648	both	enamdisc	pluskal_enamine_5007_E11_id
PUBHFNKWCCBNAU-UHFFFAOYSA-N	PUBHFNKWCCBNAU	Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1	Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1	Z2226137525	['Z2226137525', 'N-{2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide', 'Z2226137525', 'N-{2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide', None]	344.115237	1.5953699999999995	both	enamdisc	pluskal_enamine_5007_E11_id
RYVATDINKHZHJR-HNNXBMFYSA-N	RYVATDINKHZHJR	CNC(=O)C1Cc2ccccc2CN1Cc1cnc(N(C)C)s1	CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1	Z2449319126	['Z2449319126', '(3S)-2-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide', '(3S)-2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'Z2449319126', '(3S)-2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	330.151432	1.33726	positive	enamdisc	pluskal_enamine_5007_E11_id
WKTLAOBQDBVIEC-UHFFFAOYSA-N	WKTLAOBQDBVIEC	CCCC1C(=O)NCCN1c1nc(C)cc(OC)n1	CCCC1C(=O)NCCN1c1nc(C)cc(OC)n1	Z1552191281	['Z1552191281', '4-(4-methoxy-6-methylpyrimidin-2-yl)-3-propylpiperazin-2-one', 'Z1552191281', '4-(4-methoxy-6-methylpyrimidin-2-yl)-3-propylpiperazin-2-one', None]	264.158626	0.0007900000000005	positive	enamdisc	pluskal_enamine_5007_E11_id
VHAYMILOBUQFKY-UHFFFAOYSA-N	VHAYMILOBUQFKY	FC(F)(F)c1nc2ncnn2c(Oc2ccc(-n3ncc4ccccc43)cc2)c1	FC(F)(F)c1nc2ncnn2c(Oc2ccc(-n3ncc4ccccc43)cc2)c1	Z1646463474	['Z1646463474', '1-(4-{[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy}phenyl)-1H-indazole', 'Z1646463474', '1-(4-{[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy}phenyl)-1H-indazole', None]	396.094644	2.46213	positive	enamdisc	pluskal_enamine_5007_E11_id
HIUCIAJFYZILSY-UHFFFAOYSA-N	HIUCIAJFYZILSY	CCc1cc(N2CCN(CC(F)(F)CO)CC2)ncn1	CCc1cc(N2CCN(CC(F)(F)CO)CC2)ncn1	Z2974168415	['Z2974168415', '3-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol', 'Z2974168415', '3-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2,2-difluoropropan-1-ol', None]	286.160518	0.3532799999999998	positive	enamdisc	pluskal_enamine_5007_E11_id
ICIYJWZYSFRDQC-UHFFFAOYSA-N	ICIYJWZYSFRDQC	NC(=O)c1cc(N2CCN(CC3CCCCC3)CC2)ncn1	NC(=O)c1cc(N2CCN(CC3CCCCC3)CC2)ncn1	AKOS034053407	['AKOS034053407', 'Z2850295288', '6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidine-4-carboxamide', 'AKOS034053407', '6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidine-4-carboxamide', None]	303.20591	0.8424799999999995	positive	enamdisc	pluskal_enamine_5007_E12_id
KCQDPUMZUSYBHU-UHFFFAOYSA-N	KCQDPUMZUSYBHU	CC1CCN(C(=O)NCc2nccc(C(F)(F)F)n2)CC1(C)C	CC1CCN(C(=O)NCc2nccc(C(F)(F)F)n2)CC1(C)C	Z2348864441	['Z2348864441', '3,3,4-trimethyl-N-{[4-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-1-carboxamide', 'Z2348864441', '3,3,4-trimethyl-N-{[4-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-1-carboxamide', None]	330.166746	2.963580000000001	positive	enamdisc	pluskal_enamine_5007_E12_id
SDCJOZHRDZBMIR-UHFFFAOYSA-N	SDCJOZHRDZBMIR	O=C(c1ccc(-n2cnnc2)cc1)N1CCC(C(O)c2ccccc2)CC1	O=C(c1ccc(-n2cnnc2)cc1)N1CCC(C(O)c2ccccc2)CC1	Z1005186888	['Z1005186888', 'phenyl({1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl})methanol', 'Z1005186888', 'phenyl({1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl})methanol', None]	362.174276	2.5536700000000003	both	enamdisc	pluskal_enamine_5007_E12_id
BKKHQIMLLWBMIG-UHFFFAOYSA-N	BKKHQIMLLWBMIG	COc1cccc(NC(=O)CNC(=O)c2cc3c(CCCC3)s2)c1	COc1cccc(NC(=O)CNC(=O)c2cc3c(CCCC3)s2)c1	Z1031341398	['Z1031341398', 'N-(3-methoxyphenyl)-2-[(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)formamido]acetamide', 'Z1031341398', 'N-(3-methoxyphenyl)-2-[(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)formamido]acetamide', None]	344.119464	1.99685	both	enamdisc	pluskal_enamine_5007_E12_id
MPHUHPIDJVIIPT-UHFFFAOYSA-N	MPHUHPIDJVIIPT	CNc1c2ccc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)cc2ncn1	CNc1c2ccc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)cc2ncn1	AKOS033958053	['AKOS033958053', 'Z2619587672', '2-{4-[4-(methylamino)quinazoline-7-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one', 'AKOS033958053', '2-{4-[4-(methylamino)quinazoline-7-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one', None]	396.227374	0.5780600000000014	both	enamdisc	pluskal_enamine_5007_E12_id
OIKMVECMENNVGK-UHFFFAOYSA-N	OIKMVECMENNVGK	Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1	Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1	Z2847070383	['Z2847070383', '1-({1-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-one', 'Z2847070383', '1-({1-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-one', None]	318.149204	1.4174899999999997	both	enamdisc	pluskal_enamine_5007_E12_id
ONYSZCKZUYZDKK-UHFFFAOYSA-N	ONYSZCKZUYZDKK	CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1	CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1	Z2109411781	['Z2109411781', '3-methyl-N-[1-(4-methylpentan-2-yl)-1H-pyrazol-5-yl]azetidine-1-carboxamide', 'Z2109411781', '3-methyl-N-[1-(4-methylpentan-2-yl)-1H-pyrazol-5-yl]azetidine-1-carboxamide', None]	264.195011	2.5931900000000008	both	enamdisc	pluskal_enamine_5007_E12_id
WWAWMTFAGRZWBN-UHFFFAOYSA-N	WWAWMTFAGRZWBN	C=CCN(CC=C)S(=O)(=O)c1c(C(=O)O)scc1	C=CCN(CC=C)S(=O)(=O)c1c(C(=O)O)scc1	AKOS009110368	['AKOS009110368', 'Z227839468', '3-[bis(prop-2-enyl)sulfamoyl]thiophene-2-carboxylic acid', '3-[bis(prop-2-en-1-yl)sulfamoyl]thiophene-2-carboxylic acid', 'AKOS009110368', '3-[bis(prop-2-en-1-yl)sulfamoyl]thiophene-2-carboxylic acid', None]	287.0286	1.6462800000000004	negative	enamdisc	pluskal_enamine_5007_E12_id
XPJPEMLBQLMAEQ-UHFFFAOYSA-N	XPJPEMLBQLMAEQ	CS(=O)(=O)c1cn(CC(=O)NCC2CCCO2)nc1	CS(=O)(=O)c1cn(CC(=O)NCC2CCCO2)nc1	Z2991702658	['Z2991702658', '2-(4-methanesulfonyl-1H-pyrazol-1-yl)-N-[(oxolan-2-yl)methyl]acetamide', 'Z2991702658', '2-(4-methanesulfonyl-1H-pyrazol-1-yl)-N-[(oxolan-2-yl)methyl]acetamide', None]	287.093977	-0.5262099999999996	both	enamdisc	pluskal_enamine_5007_E13_id
DZOUYHATIFYPJP-UHFFFAOYSA-N	DZOUYHATIFYPJP	CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1	CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1	Z1118619157	['Z1118619157', '2-{[2-(furan-2-yl)-1,3-thiazol-5-yl]formamido}-N-methylacetamide', 'Z1118619157', '2-{[2-(furan-2-yl)-1,3-thiazol-5-yl]formamido}-N-methylacetamide', None]	265.052112	0.44417	both	enamdisc	pluskal_enamine_5007_E13_id
INBGSMDCYIMNMD-UHFFFAOYSA-N	INBGSMDCYIMNMD	NC(=O)c1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)s1	NC(=O)c1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)s1	Z1025736496	['Z1025736496', '5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]thiophene-2-carboxamide', 'Z1025736496', '5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]thiophene-2-carboxamide', None]	304.099397	1.4257699999999995	both	enamdisc	pluskal_enamine_5007_E13_id
QZQBFDGIOPZHDV-UHFFFAOYSA-N	QZQBFDGIOPZHDV	Cn1ncc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1C(F)F	Cn1ncc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1C(F)F	Z1174759579	['Z1174759579', '5-(difluoromethyl)-1-methyl-N-{2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]ethyl}-1H-pyrazole-4-carboxamide', 'Z1174759579', '5-(difluoromethyl)-1-methyl-N-{2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]ethyl}-1H-pyrazole-4-carboxamide', None]	363.096538	2.30455	positive	enamdisc	pluskal_enamine_5007_E13_id
HLHNTIMXRBCRAH-UHFFFAOYSA-N	HLHNTIMXRBCRAH	CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12	CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12	Z1693078811	['Z1693078811', '2-oxo-N-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)-1-azatricyclo[6.3.1.0,4,12]dodeca-4(12),5,7-triene-6-sulfonamide', 'Z1693078811', '2-oxo-N-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)-1-azatricyclo[6.3.1.0,4,12]dodeca-4(12),5,7-triene-6-sulfonamide', None]	397.12086	0.7371399999999992	both	enamdisc	pluskal_enamine_5007_E13_id
MPIBXRCATCJTAJ-UHFFFAOYSA-N	MPIBXRCATCJTAJ	Cn1c(=O)n(CCC(=O)N2CCCC(C(N)=O)C2)c2ccccc21	Cn1c(=O)n(CCC(=O)N2CCCC(C(N)=O)C2)c2ccccc21	Z245192982	['Z245192982', '1-[3-(3-Methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxamide', '1-[3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidine-3-carboxamide', 'Z245192982', '1-[3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidine-3-carboxamide', None]	330.169191	0.9254700000000003	positive	enamdisc	pluskal_enamine_5007_E13_id
NETPVNLVSGDSFO-MGPQQGTHSA-N	NETPVNLVSGDSFO	CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)C1CC2OCCC2N1	CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)[C@H]1C[C@H]2OCC[C@H]2N1	rac-(3aR,5R,6aR)-N-methyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide	['rac-(3aR,5R,6aR)-N-methyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide']	344.134777	1.54588	positive	enamdisc	pluskal_enamine_5007_E13_id
MFUMHYCGLVKITR-UHFFFAOYSA-N	MFUMHYCGLVKITR	CC(C)C(=O)N1CCCN(C(=O)c2cc(C(=O)O)ccc2)CC1	CC(C)C(=O)N1CCCN(C(=O)c2cc(C(=O)O)ccc2)CC1	AKOS026069952	['AKOS026069952', 'Z1537399951', '3-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]benzoic acid', 'AKOS026069952', '3-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]benzoic acid', None]	318.157957	1.6058800000000002	both	enamdisc	pluskal_enamine_5007_E13_id
GLVHYZBWUCQKJP-UHFFFAOYSA-N	GLVHYZBWUCQKJP	Cc1c(C(=O)N(C)Cc2c[nH]nc2)oc2c1cc(F)cc2	Cc1c(C(=O)N(C)Cc2c[nH]nc2)oc2c1cc(F)cc2	AKOS013368892	['AKOS013368892', '5-fluoro-N,3-dimethyl-N-[(1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide', 'AKOS013368892', '5-fluoro-N,3-dimethyl-N-[(1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide', None]	287.107005	2.2830700000000004	positive	enamdisc	pluskal_enamine_5007_E14_id
KOMSMXDOWASWMT-UHFFFAOYSA-N	KOMSMXDOWASWMT	Cc1c(NC(=O)N2CC(C)OC(CO)C2)nnn1Cc1cc(F)ccc1	Cc1c(NC(=O)N2CC(C)OC(CO)C2)nnn1Cc1cc(F)ccc1	Z2017999378	['Z2017999378', 'N-{1-[(3-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}-2-(hydroxymethyl)-6-methylmorpholine-4-carboxamide', 'Z2017999378', 'N-{1-[(3-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}-2-(hydroxymethyl)-6-methylmorpholine-4-carboxamide', None]	363.170668	0.8973899999999995	both	enamdisc	pluskal_enamine_5007_E14_id
OFATXRZFGWRTGN-UHFFFAOYSA-N	OFATXRZFGWRTGN	c1cc(-c2nc3c(CCC3)c(N3CCc4c(C3)[nH]nc4)n2)cnc1	c1cc(-c2nc3c(CCC3)c(N3CCc4c(C3)[nH]nc4)n2)cnc1	Z1494799724	['Z1494799724', '3-(4-{1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl)pyridine', 'Z1494799724', '3-(4-{1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl)pyridine', None]	318.159295	1.33363	positive	enamdisc	pluskal_enamine_5007_E14_id
PLWQDKAYYGYPBY-UHFFFAOYSA-N	PLWQDKAYYGYPBY	CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1	CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1	Z2947032260	['Z2947032260', 'N-(1-{[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]methyl}pyrrolidin-3-yl)methanesulfonamide', 'Z2947032260', 'N-(1-{[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]methyl}pyrrolidin-3-yl)methanesulfonamide', None]	304.102768	0.6755799999999998	both	enamdisc	pluskal_enamine_5007_E14_id
QQDCSIXZWMJKGD-UHFFFAOYSA-N	QQDCSIXZWMJKGD	Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1	Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1	AKOS000123795	"['AKOS000123795' 'Z45619728'
 'N,3,5-trimethyl-N-phenyl-1H-pyrazole-4-sulfonamide']"	265.088498	1.2535999999999998	both	enamdisc	pluskal_enamine_5007_E14_id
PINGLFYRWARWHK-UHFFFAOYSA-N	PINGLFYRWARWHK	NC(=O)c1cnc(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc1	NC(=O)c1cnc(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc1	AKOS033049525	['AKOS033049525', 'Z1102711755', 'N2-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}pyridine-2,5-dicarboxamide', 'AKOS033049525', 'N2-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}pyridine-2,5-dicarboxamide', None]	344.159689	-0.5285299999999991	both	enamdisc	pluskal_enamine_5007_E14_id
BZIHSJGYWZBHAC-UHFFFAOYSA-N	BZIHSJGYWZBHAC	Cc1c(-c2nc(Cc3cc(F)ccc3)no2)nnn1CCOc1ccc(F)cc1	Cc1c(-c2nc(Cc3cc(F)ccc3)no2)nnn1CCOc1ccc(F)cc1	5-{1-[2-(4-fluorophenoxy)ethyl]-5-methyl-1H-1,2,3-triazol-4-yl}-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole	['5-{1-[2-(4-fluorophenoxy)ethyl]-5-methyl-1H-1,2,3-triazol-4-yl}-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole']	397.135031	2.57796	both	enamdisc	pluskal_enamine_5007_E14_id
PJVTZIVXVHWWJY-UHFFFAOYSA-N	PJVTZIVXVHWWJY	CC(C)(C)CC(=O)NCC(=O)N1CCCC1CCc1ccccc1	CC(C)(C)CC(=O)NCC(=O)N1CCCC1CCc1ccccc1	AKOS034596014	['AKOS034596014', 'Z806398380', '3,3-dimethyl-N-[2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl]butanamide', '3,3-dimethyl-N-{2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl}butanamide', 'AKOS034596014', '3,3-dimethyl-N-{2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl}butanamide', None]	330.230728	3.107890000000002	positive	enamdisc	pluskal_enamine_5007_E14_id
DSAODVMWZHETHH-UHFFFAOYSA-N	DSAODVMWZHETHH	CCOc1ccc(-c2noc(CN(CC(N)=O)C(C)C)n2)cc1	CCOc1ccc(-c2noc(CN(CC(N)=O)C(C)C)n2)cc1	AKOS008592322	['AKOS008592322', '2-({[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(propan-2-yl)amino)acetamide', 'AKOS008592322', '2-({[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(propan-2-yl)amino)acetamide', None]	318.169191	0.93386	positive	enamdisc	pluskal_enamine_5007_E15_id
QDIXYVCSQMXYOR-LLVKDONJSA-N	QDIXYVCSQMXYOR	O=S(=O)(NCC(O)Cc1ccccc1)c1ccc(Cl)s1	O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1	SCHEMBL6984181	['SCHEMBL6984181', 'Z2097548416', '5-chloro-N-[(2R)-2-hydroxy-3-phenylpropyl]thiophene-2-sulfonamide', 'SCHEMBL6984181', '5-chloro-N-[(2R)-2-hydroxy-3-phenylpropyl]thiophene-2-sulfonamide', None]	331.010363	2.1206799999999992	negative	enamdisc	pluskal_enamine_5007_E15_id
YSMBHRRLBQFAPD-UHFFFAOYSA-N	YSMBHRRLBQFAPD	CCNc1ncc(C(=O)N2CCN(c3ccccc3)CC2CC)s1	CCNc1ncc(C(=O)N2CCN(c3ccccc3)CC2CC)s1	Z1691373468	['Z1691373468', 'N-ethyl-5-(2-ethyl-4-phenylpiperazine-1-carbonyl)-1,3-thiazol-2-amine', 'Z1691373468', 'N-ethyl-5-(2-ethyl-4-phenylpiperazine-1-carbonyl)-1,3-thiazol-2-amine', None]	344.167082	2.49997	positive	enamdisc	pluskal_enamine_5007_E15_id
HJLQGDVBEGJVBC-UHFFFAOYSA-N	HJLQGDVBEGJVBC	CCc1c(C)cc(C(=O)N2CC(n3nc(C)nc3C)C2)s1	CCc1c(C)cc(C(=O)N2CC(n3nc(C)nc3C)C2)s1	Z2027200505	['Z2027200505', '1-[1-(5-ethyl-4-methylthiophene-2-carbonyl)azetidin-3-yl]-3,5-dimethyl-1H-1,2,4-triazole', 'Z2027200505', '1-[1-(5-ethyl-4-methylthiophene-2-carbonyl)azetidin-3-yl]-3,5-dimethyl-1H-1,2,4-triazole', None]	304.135782	2.2508100000000004	positive	enamdisc	pluskal_enamine_5007_E15_id
VOEFHZTWVDSDAZ-UHFFFAOYSA-N	VOEFHZTWVDSDAZ	CC(C)Cc1nnc(NC(=O)c2ccnn2C)s1	CC(C)Cc1nnc(NC(=O)c2ccnn2C)s1	Z915489416	['Z915489416', '1-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazole-5-carboxamide', 'Z915489416', '1-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazole-5-carboxamide', None]	265.099731	1.2323699999999995	both	enamdisc	pluskal_enamine_5007_E15_id
FQFGORWRSDAFDA-UHFFFAOYSA-N	FQFGORWRSDAFDA	CNc1c(C(=O)NCCc2ccccc2N2CCOCC2)sc2nccnc12	CNc1c(C(=O)NCCc2ccccc2N2CCOCC2)sc2nccnc12	Z3670176999	['Z3670176999', '7-(methylamino)-N-{2-[2-(morpholin-4-yl)phenyl]ethyl}thieno[2,3-b]pyrazine-6-carboxamide', 'Z3670176999', '7-(methylamino)-N-{2-[2-(morpholin-4-yl)phenyl]ethyl}thieno[2,3-b]pyrazine-6-carboxamide', None]	397.157246	1.2430399999999997	positive	enamdisc	pluskal_enamine_5007_E15_id
GTPUGAHKVVJLLW-UHFFFAOYSA-N	GTPUGAHKVVJLLW	CC(C)c1nc2c(cc(NCc3cnnn3C)cc2)s1	CC(C)c1nc2c(cc(NCc3cnnn3C)cc2)s1	Z1462603696	['Z1462603696', 'N-[(1-methyl-1H-1,2,3-triazol-5-yl)methyl]-2-(propan-2-yl)-1,3-benzothiazol-6-amine', 'Z1462603696', 'N-[(1-methyl-1H-1,2,3-triazol-5-yl)methyl]-2-(propan-2-yl)-1,3-benzothiazol-6-amine', None]	287.120467	2.2418500000000003	positive	enamdisc	pluskal_enamine_5007_E15_id
XSPUNVDKYDMIOV-UHFFFAOYSA-N	XSPUNVDKYDMIOV	Cc1nc(CN2CCCN(C(=O)Nc3cc(Cl)ccc3)CC2)cs1	Cc1nc(CN2CCCN(C(=O)Nc3cc(Cl)ccc3)CC2)cs1	Z1218323456	['Z1218323456', 'N-(3-chlorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide', 'Z1218323456', 'N-(3-chlorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide', None]	364.11246	3.354690000000001	both	enamdisc	pluskal_enamine_5007_E15_id
CAWJEZSSGRZCDW-UHFFFAOYSA-N	CAWJEZSSGRZCDW	O=C(CNC(=O)C1CCCN1)Nc1cc2c(cc1)cn[nH]2	O=C(CNC(=O)C1CCCN1)Nc1cc2c(cc1)cn[nH]2	Z2438539362	['Z2438539362', 'N-(2H-indazol-6-yl)-2-[(pyrrolidin-2-yl)formamido]acetamide', 'Z2438539362', 'N-(2H-indazol-6-yl)-2-[(pyrrolidin-2-yl)formamido]acetamide', None]	287.138225	-0.4394299999999988	both	enamdisc	pluskal_enamine_5007_E16_id
BSVVNMUTODIFDS-UHFFFAOYSA-N	BSVVNMUTODIFDS	COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2	COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2	Z1021002326	['Z1021002326', 'N-[4-(8-methoxy-1,2,3,4-tetrahydroquinoline-1-carbonyl)-1,3-thiazol-2-yl]acetamide', 'Z1021002326', 'N-[4-(8-methoxy-1,2,3,4-tetrahydroquinoline-1-carbonyl)-1,3-thiazol-2-yl]acetamide', None]	331.099062	1.37005	both	enamdisc	pluskal_enamine_5007_E16_id
DOGBKXMIICSVKO-UHFFFAOYSA-N	DOGBKXMIICSVKO	O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1	O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1	4-fluoro-N-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carbonyl)piperidin-4-yl]benzamide	['4-fluoro-N-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carbonyl)piperidin-4-yl]benzamide']	397.18017	1.6979700000000002	both	enamdisc	pluskal_enamine_5007_E16_id
JEQISMKGRSNQDG-UHFFFAOYSA-N	JEQISMKGRSNQDG	CCC1(O)CCN(C(=O)Nc2cnc(N3CCCCC3)cc2)C1	CCC1(O)CCN(C(=O)Nc2cnc(N3CCCCC3)cc2)C1	3-ethyl-3-hydroxy-N-[6-(piperidin-1-yl)pyridin-3-yl]pyrrolidine-1-carboxamide	['3-ethyl-3-hydroxy-N-[6-(piperidin-1-yl)pyridin-3-yl]pyrrolidine-1-carboxamide']	318.205576	1.6893799999999994	positive	enamdisc	pluskal_enamine_5007_E16_id
DBMVPUPVIIETMD-UHFFFAOYSA-N	DBMVPUPVIIETMD	CC1(C(=O)Nc2nc3c(CNCC3)s2)CCCC1	CC1(C(=O)Nc2nc3c(CNCC3)s2)CCCC1	AKOS018831033	['AKOS018831033', 'Z1392892836', '1-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopentane-1-carboxamide', '1-methyl-N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}cyclopentane-1-carboxamide', 'AKOS018831033', '1-methyl-N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}cyclopentane-1-carboxamide', None]	265.124883	1.81757	positive	enamdisc	pluskal_enamine_5007_E16_id
ODXKOGZPTVCGOP-UHFFFAOYSA-N	ODXKOGZPTVCGOP	O=C(CCc1nc(-c2ccco2)no1)NCc1cc(-n2ccnc2)ncc1	O=C(CCc1nc(-c2ccco2)no1)NCc1cc(-n2ccnc2)ncc1	AKOS034656887	['AKOS034656887', 'Z887142590', '3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}propanamide', 'AKOS034656887', '3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}propanamide', None]	364.128388	1.47985	both	enamdisc	pluskal_enamine_5007_E16_id
XUZDSWCVQUOBLV-UHFFFAOYSA-N	XUZDSWCVQUOBLV	CC(NC(=O)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1)C1CCC1	CC(NC(=O)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1)C1CCC1	Z1518228282	['Z1518228282', 'N-(1-cyclobutylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide', 'Z1518228282', 'N-(1-cyclobutylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide', None]	344.173607	0.8100700000000001	both	enamdisc	pluskal_enamine_5007_E16_id
QANTZTQBUPBGON-UHFFFAOYSA-N	QANTZTQBUPBGON	CCn1cnc2c1ncnc2N1CCOC(CNC(C)=O)C1	CCn1cnc2c1ncnc2N1CCOC(CNC(C)=O)C1	Z1225471382	['Z1225471382', 'N-{[4-(9-ethyl-9H-purin-6-yl)morpholin-2-yl]methyl}acetamide', 'Z1225471382', 'N-{[4-(9-ethyl-9H-purin-6-yl)morpholin-2-yl]methyl}acetamide', None]	304.164774	-0.6215299999999986	positive	enamdisc	pluskal_enamine_5007_E16_id
RNUSSAUSAPRALB-UHFFFAOYSA-N	RNUSSAUSAPRALB	CCSC1CCCC(NC(=O)c2cncnc2)C1	CCSC1CCCC(NC(=O)c2cncnc2)C1	Z1679942147	['Z1679942147', 'N-[3-(ethylsulfanyl)cyclohexyl]pyrimidine-5-carboxamide', 'Z1679942147', 'N-[3-(ethylsulfanyl)cyclohexyl]pyrimidine-5-carboxamide', None]	265.124883	2.21599	both	enamdisc	pluskal_enamine_5007_E17_id
VZSKEJZYOXRNFE-UHFFFAOYSA-N	VZSKEJZYOXRNFE	CC(c1ccccc1)S(=O)(=O)NC(=O)C1CCC(F)(F)CC1	CC(c1ccccc1)S(=O)(=O)NC(=O)C1CCC(F)(F)CC1	Z1529140613	['Z1529140613', '4,4-difluoro-N-(1-phenylethanesulfonyl)cyclohexane-1-carboxamide', 'Z1529140613', '4,4-difluoro-N-(1-phenylethanesulfonyl)cyclohexane-1-carboxamide', None]	331.105371	2.9643900000000016	negative	enamdisc	pluskal_enamine_5007_E17_id
QZVHVMJBAVIRLW-UHFFFAOYSA-N	QZVHVMJBAVIRLW	Cc1noc(C2CCCN(C(=O)CNC(=O)c3cc(F)c(F)cc3)C2)n1	Cc1noc(C2CCCN(C(=O)CNC(=O)c3cc(F)c(F)cc3)C2)n1	AKOS034596280	['AKOS034596280', '3,4-difluoro-N-{2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}benzamide', 'AKOS034596280', '3,4-difluoro-N-{2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}benzamide', None]	364.134697	1.6280899999999998	both	enamdisc	pluskal_enamine_5007_E17_id
COFIEKLWKLJQGT-UHFFFAOYSA-N	COFIEKLWKLJQGT	CC1CC(NC(=O)Cc2coc3ccccc23)CC(C)O1	CC1CC(NC(=O)Cc2coc3ccccc23)CC(C)O1	AKOS033756982	['AKOS033756982', '2-(1-benzofuran-3-yl)-N-(2,6-dimethyloxan-4-yl)acetamide', 'AKOS033756982', '2-(1-benzofuran-3-yl)-N-(2,6-dimethyloxan-4-yl)acetamide', None]	287.152144	2.5643700000000003	positive	enamdisc	pluskal_enamine_5007_E17_id
JFQYAFKMJOOWEG-UHFFFAOYSA-N	JFQYAFKMJOOWEG	Cc1ccccc1N1CCN(C(=O)c2cnc(-n3cnc4ccccc43)cc2)CC1	Cc1ccccc1N1CCN(C(=O)c2cnc(-n3cnc4ccccc43)cc2)CC1	1-{5-[4-(2-methylphenyl)piperazine-1-carbonyl]pyridin-2-yl}-1H-1,3-benzodiazole	['1-{5-[4-(2-methylphenyl)piperazine-1-carbonyl]pyridin-2-yl}-1H-1,3-benzodiazole']	397.19026	2.582860000000001	positive	enamdisc	pluskal_enamine_5007_E17_id
HLEUXGISMWQBFV-UHFFFAOYSA-N	HLEUXGISMWQBFV	O=C(Nc1cc(C(=O)O)c(Cl)cc1)c1cc2c(cc1)OCO2	O=C(Nc1cc(C(=O)O)c(Cl)cc1)c1cc2c(cc1)OCO2	AKOS000105483	['AKOS000105483', 'Z364361034', '5-(1,3-benzodioxole-5-carbonylamino)-2-chlorobenzoic acid', '5-(1,3-dioxaindane-5-amido)-2-chlorobenzoic acid', 'AKOS000105483', '5-(1,3-dioxaindane-5-amido)-2-chlorobenzoic acid', None]	319.02475	1.60435	both	enamdisc	pluskal_enamine_5007_E17_id
KZNBQAUFHBHFJC-UHFFFAOYSA-N	KZNBQAUFHBHFJC	CC(C)C(=O)N1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1	CC(C)C(=O)N1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1	Z1081978334	['Z1081978334', '2-Methyl-1-[4-(1-methylsulfonylcyclopentanecarbonyl)-1,4-diazepan-1-yl]propan-1-one', '1-[4-(1-methanesulfonylcyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one', 'Z1081978334', '1-[4-(1-methanesulfonylcyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one', None]	344.176978	1.0607000000000004	positive	enamdisc	pluskal_enamine_5007_E17_id
JCNDDXUMDKFVRZ-UHFFFAOYSA-N	JCNDDXUMDKFVRZ	Cc1c(C(=O)NC(C)c2ncn[nH]2)c(=O)[nH]c(C(C)(C)C)n1	Cc1c(C(=O)NC(C)c2ncn[nH]2)c(=O)[nH]c(C(C)(C)C)n1	Z1369585505	['Z1369585505', '2-tert-butyl-4-methyl-6-oxo-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide', 'Z1369585505', '2-tert-butyl-4-methyl-6-oxo-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide', None]	304.164774	1.66597	both	enamdisc	pluskal_enamine_5007_E17_id
JXHOHOGYUKAJGT-UHFFFAOYSA-N	JXHOHOGYUKAJGT	Cc1cc(C#N)nc(N2CCCC2c2cnccc2)n1	Cc1cc(C#N)nc(N2CCCC2c2cnccc2)n1	Z2088772283	['Z2088772283', '6-methyl-2-[2-(pyridin-3-yl)pyrrolidin-1-yl]pyrimidine-4-carbonitrile', 'Z2088772283', '6-methyl-2-[2-(pyridin-3-yl)pyrrolidin-1-yl]pyrimidine-4-carbonitrile', None]	265.132745	1.84846	positive	enamdisc	pluskal_enamine_5007_E18_id
BKVHEBYQVSCLKE-UHFFFAOYSA-N	BKVHEBYQVSCLKE	Cc1c(N2CCOCC2)ccc(C(=O)NCC(O)c2ccnn2C)c1	Cc1c(N2CCOCC2)ccc(C(=O)NCC(O)c2ccnn2C)c1	AKOS034099603	['AKOS034099603', 'N-[2-hydroxy-2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-methyl-4-(morpholin-4-yl)benzamide', 'AKOS034099603', 'N-[2-hydroxy-2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-methyl-4-(morpholin-4-yl)benzamide', None]	344.184841	0.4837799999999997	both	enamdisc	pluskal_enamine_5007_E18_id
XKPDUXWRDSKASB-UHFFFAOYSA-N	XKPDUXWRDSKASB	CC(C)(C)n1cc(C(=O)N2CCCC2Cc2c(F)cccc2Cl)nn1	CC(C)(C)n1cc(C(=O)N2CCCC2Cc2c(F)cccc2Cl)nn1	AKOS033615022	['AKOS033615022', 'Z1838624479', '(1-Tert-butyltriazol-4-yl)-[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]methanone', '1-tert-butyl-4-{2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-1H-1,2,3-triazole', 'AKOS033615022', '1-tert-butyl-4-{2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-1H-1,2,3-triazole', None]	364.146617	3.563480000000003	positive	enamdisc	pluskal_enamine_5007_E18_id
MVRPBHIXMPANSZ-UHFFFAOYSA-N	MVRPBHIXMPANSZ	Cc1c(NC(=O)NCC23CCC(CO)(CC2)OC3)ccc(Oc2ccncc2)c1	Cc1c(NC(=O)NCC23CCC(CO)(CC2)OC3)ccc(Oc2ccncc2)c1	Z3601809716	['Z3601809716', '1-{[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl}-3-[2-methyl-4-(pyridin-4-yloxy)phenyl]urea', 'Z3601809716', '1-{[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl}-3-[2-methyl-4-(pyridin-4-yloxy)phenyl]urea', None]	397.200156	2.2653799999999995	both	enamdisc	pluskal_enamine_5007_E18_id
XWMYMWIFHITBDQ-UHFFFAOYSA-N	XWMYMWIFHITBDQ	CS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CCC2)cc1	CS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CCC2)cc1	AKOS033451404	['AKOS033451404', 'Z1591898822', 'N-[1-(hydroxymethyl)cyclobutyl]-4-methanesulfonylbenzene-1-sulfonamide', 'AKOS033451404', 'N-[1-(hydroxymethyl)cyclobutyl]-4-methanesulfonylbenzene-1-sulfonamide', None]	319.054815	0.0673799999999997	negative	enamdisc	pluskal_enamine_5007_E18_id
WNPLOQMPLRCAOF-UHFFFAOYSA-N	WNPLOQMPLRCAOF	Cc1c(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)cco1	Cc1c(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)cco1	AKOS034328183	['AKOS034328183', 'Z435469752', '2-[1-(2-Methylfuran-3-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone', '2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)ethan-1-one', 'AKOS034328183', '2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)ethan-1-one', None]	304.178693	2.3433	positive	enamdisc	pluskal_enamine_5007_E18_id
BSEKFFXJBBZXTB-UHFFFAOYSA-N	BSEKFFXJBBZXTB	O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1	O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1	Z2992050650	['Z2992050650', '1-(cyclobutylmethyl)-N-(1H-indazol-7-yl)-1H-pyrazole-5-sulfonamide', 'Z2992050650', '1-(cyclobutylmethyl)-N-(1H-indazol-7-yl)-1H-pyrazole-5-sulfonamide', None]	331.110296	1.4432599999999995	both	enamdisc	pluskal_enamine_5007_E18_id
DQIWESLZQFWKTN-UHFFFAOYSA-N	DQIWESLZQFWKTN	Cc1c(NC(=O)NCC2CCCCC2(F)F)nnn1C	Cc1c(NC(=O)NCC2CCCCC2(F)F)nnn1C	Z2361768519	['Z2361768519', '1-[(2,2-difluorocyclohexyl)methyl]-3-(1,5-dimethyl-1H-1,2,3-triazol-4-yl)urea', 'Z2361768519', '1-[(2,2-difluorocyclohexyl)methyl]-3-(1,5-dimethyl-1H-1,2,3-triazol-4-yl)urea', None]	287.155767	1.6352	positive	enamdisc	pluskal_enamine_5007_E18_id
ZYOAETRFPMWDGZ-UHFFFAOYSA-N	ZYOAETRFPMWDGZ	N#Cc1cncc(N2CCCC(c3ccncc3)C2)n1	N#Cc1cncc(N2CCCC(c3ccncc3)C2)n1	6-[3-(pyridin-4-yl)piperidin-1-yl]pyrazine-2-carbonitrile	['6-[3-(pyridin-4-yl)piperidin-1-yl]pyrazine-2-carbonitrile']	265.132745	1.63725	positive	enamdisc	pluskal_enamine_5007_E19_id
DIKVRMCQGIBGRX-UHFFFAOYSA-N	DIKVRMCQGIBGRX	Cc1nccn1-c1cc(C(=O)NCCc2cc3c(cc2)OCCO3)ncc1	Cc1nccn1-c1cc(C(=O)NCCc2cc3c(cc2)OCCO3)ncc1	N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-1H-imidazol-1-yl)pyridine-2-carboxamide	['N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-1H-imidazol-1-yl)pyridine-2-carboxamide']	364.15354	1.0404599999999995	positive	enamdisc	pluskal_enamine_5007_E19_id
QMTUTFOBRJJYIY-UHFFFAOYSA-N	QMTUTFOBRJJYIY	CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1ccno1	CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1ccno1	AKOS034084405	"['AKOS034084405' 'Z2936913063'
 'N-[(4-cyanophenyl)methyl]-1-(1,2-oxazol-5-yl)-N-propylmethanesulfonamide']"	319.099062	2.12415	negative	enamdisc	pluskal_enamine_5007_E19_id
QCMPPUUVPAUDCD-UHFFFAOYSA-N	QCMPPUUVPAUDCD	CCCN(CC(C)(C)O)C(=O)Nc1cc2nc(C)cn2cc1	CCCN(CC(C)(C)O)C(=O)Nc1cc2nc(C)cn2cc1	Z2627443273	['Z2627443273', '3-(2-hydroxy-2-methylpropyl)-1-{2-methylimidazo[1,2-a]pyridin-7-yl}-3-propylurea', 'Z2627443273', '3-(2-hydroxy-2-methylpropyl)-1-{2-methylimidazo[1,2-a]pyridin-7-yl}-3-propylurea', None]	304.189926	2.00799	both	enamdisc	pluskal_enamine_5007_E19_id
HYYWMYOLKZFANV-UHFFFAOYSA-N	HYYWMYOLKZFANV	Cc1c(CCNC(=O)c2cccc(C#N)c2)nc(-c2ccccc2)o1	Cc1c(CCNC(=O)c2cccc(C#N)c2)nc(-c2ccccc2)o1	AKOS027529629	['AKOS027529629', 'Z979029080', '3-cyano-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide', 'AKOS027529629', '3-cyano-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide', None]	331.132077	2.895340000000001	both	enamdisc	pluskal_enamine_5007_E19_id
NSBAGZJQIQRUFH-UHFFFAOYSA-N	NSBAGZJQIQRUFH	COc1cccc(C(=O)NCC(=O)N2CCCCC2c2nnc(C3CCC3)o2)c1	COc1cccc(C(=O)NCC(=O)N2CCCCC2c2nnc(C3CCC3)o2)c1	AKOS033786634	['AKOS033786634', 'Z2177798868', 'N-[2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxybenzamide', 'N-{2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methoxybenzamide', 'AKOS033786634', 'N-{2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methoxybenzamide', None]	398.195405	2.20276	both	enamdisc	pluskal_enamine_5007_E19_id
ZUOYEHGTPREPKP-UHFFFAOYSA-N	ZUOYEHGTPREPKP	CCCC(C)CC(=O)NCc1ccc(-c2n[nH]nn2)cc1	CCCC(C)CC(=O)NCc1ccc(-c2n[nH]nn2)cc1	Z1174720947	['Z1174720947', '3-methyl-N-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}hexanamide', 'Z1174720947', '3-methyl-N-{[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}hexanamide', None]	287.17461	1.87447	both	enamdisc	pluskal_enamine_5007_E19_id
IQOGNHNWJPGVLA-UHFFFAOYSA-N	IQOGNHNWJPGVLA	CC(C)COc1cccc(C(=O)N2CCCCC2C2CNC(=O)C2)c1	CC(C)COc1cccc(C(=O)N2CCCCC2C2CNC(=O)C2)c1	AKOS033421498	['AKOS033421498', 'Z1550846166', '4-{1-[3-(2-methylpropoxy)benzoyl]piperidin-2-yl}pyrrolidin-2-one', 'AKOS033421498', '4-{1-[3-(2-methylpropoxy)benzoyl]piperidin-2-yl}pyrrolidin-2-one', None]	344.209993	2.3350800000000005	positive	enamdisc	pluskal_enamine_5007_E19_id
NLISCKJSNSKDFQ-WDEREUQCSA-N	NLISCKJSNSKDFQ	COC1CC(CO)N(C(=O)c2cnc(C)nc2C)C1	CO[C@@H]1C[C@@H](CO)N(C(=O)c2cnc(C)nc2C)C1	CHEMBL4934762	['CHEMBL4934762', 'AKOS034807236', 'Z2063986137', '(2,4-dimethylpyrimidin-5-yl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone', '[(2S,4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-methoxypyrrolidin-2-yl]methanol', 'CHEMBL4934762', '[(2S,4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-methoxypyrrolidin-2-yl]methanol', None]	265.142641	0.1511099999999996	positive	enamdisc	pluskal_enamine_5007_E20_id
TXAYXJZPXFWFJR-UHFFFAOYSA-N	TXAYXJZPXFWFJR	CC(C)CN1CCN(CCOc2cccc(C#N)c2)CC1	CC(C)CN1CCN(CCOc2cccc(C#N)c2)CC1	AKOS008736680	['AKOS008736680', 'Z641383522', '3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]benzonitrile', '3-{2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy}benzonitrile', 'AKOS008736680', '3-{2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy}benzonitrile', None]	287.199762	1.6935600000000002	positive	enamdisc	pluskal_enamine_5007_E20_id
DSYXDWHPEWTHJY-MAUKXSAKSA-N	DSYXDWHPEWTHJY	Cn1cc(C2C(CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1	Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1	rac-3-({[(2R,3S)-1-tert-butyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl}carbamoyl)benzoic acid	['rac-3-({[(2R,3S)-1-tert-butyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl}carbamoyl)benzoic acid']	398.195405	2.07227	both	enamdisc	pluskal_enamine_5007_E20_id
UOFSSXNYFUUTBQ-UHFFFAOYSA-N	UOFSSXNYFUUTBQ	CN1CCN(c2nccc(CNC(=O)N3CCCC3)n2)CC1	CN1CCN(c2nccc(CNC(=O)N3CCCC3)n2)CC1	Z1839142244	['Z1839142244', 'N-{[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl}pyrrolidine-1-carboxamide', 'Z1839142244', 'N-{[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl}pyrrolidine-1-carboxamide', None]	304.201159	0.0984800000000012	positive	enamdisc	pluskal_enamine_5007_E20_id
VKJNIKWVEKKESB-UHFFFAOYSA-N	VKJNIKWVEKKESB	Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1	Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1	Z1695758367	['Z1695758367', '3-cyano-N-[2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide', 'Z1695758367', '3-cyano-N-[2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide', None]	331.14331	1.7821299999999998	both	enamdisc	pluskal_enamine_5007_E20_id
KCTDWHRVCVBJQA-UHFFFAOYSA-N	KCTDWHRVCVBJQA	COc1cc2c(N(C)CC(=O)NC3CC3)c(Cl)cnc2cc1	COc1cc2c(N(C)CC(=O)NC3CC3)c(Cl)cnc2cc1	Z2967655566	['Z2967655566', '2-[(3-chloro-6-methoxyquinolin-4-yl)(methyl)amino]-N-cyclopropylacetamide', 'Z2967655566', '2-[(3-chloro-6-methoxyquinolin-4-yl)(methyl)amino]-N-cyclopropylacetamide', None]	319.108754	1.3401599999999996	positive	enamdisc	pluskal_enamine_5007_E20_id
UHEJGMXBKQGPMG-UHFFFAOYSA-N	UHEJGMXBKQGPMG	Cc1ccc(CN2C(=O)CCC2C(=O)N2CCCC2CC(C)O)cc1	Cc1ccc(CN2C(=O)CCC2C(=O)N2CCCC2CC(C)O)cc1	Z1501168077	"['Z1501168077'
 '5-[2-(2-Hydroxypropyl)pyrrolidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one']"	344.209993	2.1385	both	enamdisc	pluskal_enamine_5007_E20_id
PEGOEWCBYBIVHI-UHFFFAOYSA-N	PEGOEWCBYBIVHI	CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1	CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1	Z3843361857	['Z3843361857', '6-(3-benzyl-2-methylpyrrolidine-1-carbonyl)-8-fluoro-1,2-dihydroquinolin-2-one', 'Z3843361857', '6-(3-benzyl-2-methylpyrrolidine-1-carbonyl)-8-fluoro-1,2-dihydroquinolin-2-one', None]	364.158706	4.122550000000003	both	enamdisc	pluskal_enamine_5007_E20_id
MEOLVMFHDDYUHV-UHFFFAOYSA-N	MEOLVMFHDDYUHV	CC(C)n1ncnc1CNC(=O)c1cc(C(=O)O)ccc1	CC(C)n1ncnc1CNC(=O)c1cc(C(=O)O)ccc1	AKOS033912900	['AKOS033912900', 'Z2442957225', '3-[(2-Propan-2-yl-1,2,4-triazol-3-yl)methylcarbamoyl]benzoic acid', '3-({[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}carbamoyl)benzoic acid', 'AKOS033912900', '3-({[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}carbamoyl)benzoic acid', None]	288.12224	1.32307	both	enamdisc	pluskal_enamine_5007_E21_id
WIQQLLGWUUEKEC-UHFFFAOYSA-N	WIQQLLGWUUEKEC	CN(C)S(=O)(=O)CCn1cc(-c2cc3c(cc2)[nH]cc3)nn1	CN(C)S(=O)(=O)CCn1cc(-c2cc3c(cc2)[nH]cc3)nn1	Z3343791245	['Z3343791245', '2-[4-(1H-indol-5-yl)-1H-1,2,3-triazol-1-yl]-N,N-dimethylethane-1-sulfonamide', 'Z3343791245', '2-[4-(1H-indol-5-yl)-1H-1,2,3-triazol-1-yl]-N,N-dimethylethane-1-sulfonamide', None]	319.110296	0.5093599999999996	positive	enamdisc	pluskal_enamine_5007_E21_id
BNVFSJYNTLTBHL-UHFFFAOYSA-N	BNVFSJYNTLTBHL	CCS(=O)(=O)c1ccc(C(=O)N2CCCC2CN2CCCCC2)cc1	CCS(=O)(=O)c1ccc(C(=O)N2CCCC2CN2CCCCC2)cc1	AKOS033025893	['AKOS033025893', '1-({1-[4-(ethanesulfonyl)benzoyl]pyrrolidin-2-yl}methyl)piperidine', 'AKOS033025893', '1-({1-[4-(ethanesulfonyl)benzoyl]pyrrolidin-2-yl}methyl)piperidine', None]	364.182064	2.40798	positive	enamdisc	pluskal_enamine_5007_E21_id
NHYHZTMXICKYES-UHFFFAOYSA-N	NHYHZTMXICKYES	CC(C)(C)n1ncnc1CNC(=O)NC1CCc2c1ccc(F)c2	CC(C)(C)n1ncnc1CNC(=O)NC1CCc2c1ccc(F)c2	Z1999700224	['Z1999700224', '3-[(1-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)urea', 'Z1999700224', '3-[(1-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)urea', None]	331.180839	2.49477	both	enamdisc	pluskal_enamine_5007_E21_id
IPNKWPOYOPEZLK-UHFFFAOYSA-N	IPNKWPOYOPEZLK	O=S(=O)(c1cccc2c1OCCO2)N1CCC(F)(F)C1	O=S(=O)(c1cccc2c1OCCO2)N1CCC(F)(F)C1	Z1601813230	['Z1601813230', '1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-3,3-difluoropyrrolidine', 'Z1601813230', '1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-3,3-difluoropyrrolidine', None]	305.053335	0.4546700000000001	missing	enamdisc	pluskal_enamine_5007_E21_id
ASAOOAKJTSXYTN-UHFFFAOYSA-N	ASAOOAKJTSXYTN	CCc1c2OCCC(NC(=O)C3(NC(C)=O)CCCCC3)c2ccc1	CCc1c2OCCC(NC(=O)C3(NC(C)=O)CCCCC3)c2ccc1	Z997636776	['Z997636776', '1-acetamido-N-(8-ethyl-3,4-dihydro-2H-1-benzopyran-4-yl)cyclohexane-1-carboxamide', 'Z997636776', '1-acetamido-N-(8-ethyl-3,4-dihydro-2H-1-benzopyran-4-yl)cyclohexane-1-carboxamide', None]	344.209993	2.45597	both	enamdisc	pluskal_enamine_5007_E21_id
VNYRUCNVFRRNLC-UHFFFAOYSA-N	VNYRUCNVFRRNLC	CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O	CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O	AKOS026133984	['AKOS026133984', 'Z1603552232', '2,2-dimethyl-3-{[4-(propan-2-yl)pyrimidin-5-yl]formamido}propanoic acid', 'AKOS026133984', '2,2-dimethyl-3-{[4-(propan-2-yl)pyrimidin-5-yl]formamido}propanoic acid', None]	265.142641	1.33118	both	enamdisc	pluskal_enamine_5007_E21_id
WZAFTGQCPCSTHK-UHFFFAOYSA-N	WZAFTGQCPCSTHK	CC(O)(CNC(=O)C1CCCN(C(=O)Cc2ccccc2)C1)c1ccc(F)cc1	CC(O)(CNC(=O)C1CCCN(C(=O)Cc2ccccc2)C1)c1ccc(F)cc1	AKOS033403286	['AKOS033403286', 'Z1531324664', 'N-[2-(4-fluorophenyl)-2-hydroxypropyl]-1-(2-phenylacetyl)piperidine-3-carboxamide', 'AKOS033403286', 'N-[2-(4-fluorophenyl)-2-hydroxypropyl]-1-(2-phenylacetyl)piperidine-3-carboxamide', None]	398.200571	2.52128	both	enamdisc	pluskal_enamine_5007_E21_id
KTCRTSDEHCYGKV-UHFFFAOYSA-N	KTCRTSDEHCYGKV	CC1CN(CC(=O)Nc2ccccc2N2CCCC2=O)CCCO1	CC1CN(CC(=O)Nc2ccccc2N2CCCC2=O)CCCO1	AKOS033020986	['AKOS033020986', 'Z1070634734', '2-(2-methyl-1,4-oxazepan-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide', 'AKOS033020986', '2-(2-methyl-1,4-oxazepan-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide', None]	331.189592	1.1014799999999991	positive	enamdisc	pluskal_enamine_5007_E22_id
NTCNZNGRYZZXHX-UHFFFAOYSA-N	NTCNZNGRYZZXHX	Cc1c(C)c(C(=O)NC2(C)CCN(C(=O)c3cccc(C)c3C)C2)ccc1	Cc1c(C)c(C(=O)NC2(C)CCN(C(=O)c3cccc(C)c3C)C2)ccc1	Z2233377181	['Z2233377181', 'N-[1-(2,3-dimethylbenzoyl)-3-methylpyrrolidin-3-yl]-2,3-dimethylbenzamide', 'Z2233377181', 'N-[1-(2,3-dimethylbenzoyl)-3-methylpyrrolidin-3-yl]-2,3-dimethylbenzamide', None]	364.215078	3.6266200000000026	positive	enamdisc	pluskal_enamine_5007_E22_id
KZXYHVZDAHFSQV-UHFFFAOYSA-N	KZXYHVZDAHFSQV	CC(C)C(C)(O)CNS(=O)(=O)c1cn(CC(=O)O)nc1	CC(C)C(C)(O)CNS(=O)(=O)c1cn(CC(=O)O)nc1	Z2196887585	['Z2196887585', '2-{4-[(2-hydroxy-2,3-dimethylbutyl)sulfamoyl]-1H-pyrazol-1-yl}acetic acid', 'Z2196887585', '2-{4-[(2-hydroxy-2,3-dimethylbutyl)sulfamoyl]-1H-pyrazol-1-yl}acetic acid', None]	305.104542	-0.455009999999999	both	enamdisc	pluskal_enamine_5007_E22_id
ISLAVDOFEDXDMT-UHFFFAOYSA-N	ISLAVDOFEDXDMT	Cc1noc(C2CCN(CC3CCCCO3)CC2)n1	Cc1noc(C2CCN(CC3CCCCO3)CC2)n1	Z805502564	['Z805502564', '4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(oxan-2-yl)methyl]piperidine', 'Z805502564', '4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(oxan-2-yl)methyl]piperidine', None]	265.179027	2.0171	positive	enamdisc	pluskal_enamine_5007_E22_id
KIKIKWJMMBZSOR-UHFFFAOYSA-N	KIKIKWJMMBZSOR	COc1c(N(C)C(=O)c2nn3CCCOc3c2)cccn1	COc1c(N(C)C(=O)c2nn3CCCOc3c2)cccn1	Z1870045666	['Z1870045666', 'N-(2-methoxypyridin-3-yl)-N-methyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carboxamide', 'Z1870045666', 'N-(2-methoxypyridin-3-yl)-N-methyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carboxamide', None]	288.12224	-0.0143400000000004	positive	enamdisc	pluskal_enamine_5007_E22_id
JDMSYKYJRLYJTP-UHFFFAOYSA-N	JDMSYKYJRLYJTP	O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1	O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1	Z959374474	['Z959374474', '3-{[(3-phenylpyrrolidin-1-yl)sulfonyl]methyl}benzoic acid', 'Z959374474', '3-{[(3-phenylpyrrolidin-1-yl)sulfonyl]methyl}benzoic acid', None]	345.103479	2.5399700000000003	negative	enamdisc	pluskal_enamine_5007_E22_id
FCMOFXLOQCWSRA-UHFFFAOYSA-N	FCMOFXLOQCWSRA	NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2	NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2	AKOS033384958	['AKOS033384958', 'Z1507818019', '5-[2-chloro-5-(2-oxoimidazolidin-1-yl)benzamido]-2,3-dihydro-1H-indole-1-carboxamide', 'AKOS033384958', '5-[2-chloro-5-(2-oxoimidazolidin-1-yl)benzamido]-2,3-dihydro-1H-indole-1-carboxamide', None]	399.109817	1.31185	both	enamdisc	pluskal_enamine_5007_E22_id
YHARAAAUJWYIEJ-UHFFFAOYSA-N	YHARAAAUJWYIEJ	NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1	NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1	Z2021018835	['Z2021018835', 'N-{3-[(carbamoylamino)carbonyl]phenyl}-2-(2-oxo-1,3-diazinan-1-yl)acetamide', 'Z2021018835', 'N-{3-[(carbamoylamino)carbonyl]phenyl}-2-(2-oxo-1,3-diazinan-1-yl)acetamide', None]	319.128054	-0.5864199999999999	both	enamdisc	pluskal_enamine_5007_E22_id
WYYGELQJYIOGNU-UHFFFAOYSA-N	WYYGELQJYIOGNU	Cc1cc2c(cc1)CC(C)C2NC(=O)NCC1CCC(C(N)=O)O1	Cc1cc2c(cc1)CC(C)C2NC(=O)NCC1CCC(C(N)=O)O1	Z1628147998	['Z1628147998', '5-({[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]amino}methyl)oxolane-2-carboxamide', 'Z1628147998', '5-({[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]amino}methyl)oxolane-2-carboxamide', None]	331.189592	1.39629	both	enamdisc	pluskal_enamine_5007_F3_id
YPHMSAYRVAMTID-UHFFFAOYSA-N	YPHMSAYRVAMTID	CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1	CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1	Z1138437492	['Z1138437492', 'N-(2,3-dihydro-1H-indole-1-sulfonyl)-4-methyl-2-propyl-1,3-thiazole-5-carboxamide', 'Z1138437492', 'N-(2,3-dihydro-1H-indole-1-sulfonyl)-4-methyl-2-propyl-1,3-thiazole-5-carboxamide', None]	365.086783	1.84187	both	enamdisc	pluskal_enamine_5007_F3_id
QKFAQIKCNCKSOY-UHFFFAOYSA-N	QKFAQIKCNCKSOY	CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1	CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1	AKOS033761983	['AKOS033761983', '3-{4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl}propanoic acid', 'AKOS033761983', '3-{4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl}propanoic acid', None]	319.135448	1.96647	positive	enamdisc	pluskal_enamine_5007_F3_id
QPURHTKIMLNAIE-UHFFFAOYSA-N	QPURHTKIMLNAIE	Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12	Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12	Z1983237227	['Z1983237227', '7-methyl-3-{[(quinolin-3-yl)methyl]sulfanyl}-2,4,5,7-tetraazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaene', 'Z1983237227', '7-methyl-3-{[(quinolin-3-yl)methyl]sulfanyl}-2,4,5,7-tetraazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaene', None]	345.104816	2.8277300000000007	positive	enamdisc	pluskal_enamine_5007_F3_id
HORVINSDFQRNQX-AWEZNQCLSA-N	HORVINSDFQRNQX	COC1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1	CO[C@H]1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1	Z1522148429	"['Z1522148429'
 'N-cyclopropyl-4-[(3S)-3-methoxypyrrolidine-1-carbonyl]benzamide']"	288.147393	1.3302799999999997	positive	enamdisc	pluskal_enamine_5007_F3_id
ZFZICMXCRZMJDO-JTQLQIEISA-N	ZFZICMXCRZMJDO	COC(=O)C(C)NC(=O)c1nn(-c2cc(F)ccc2)c(C)c1	COC(=O)[C@H](C)NC(=O)c1nn(-c2cc(F)ccc2)c(C)c1	Z1614790068	['Z1614790068', 'methyl (2S)-2-{[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]formamido}propanoate', 'Z1614790068', 'methyl (2S)-2-{[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]formamido}propanoate', None]	305.11757	1.3116899999999996	positive	enamdisc	pluskal_enamine_5007_F3_id
CSNOQYUQCVJCEJ-UHFFFAOYSA-N	CSNOQYUQCVJCEJ	NCCn1cc(C(=O)NCCC2CCCCC2)nn1	NCCn1cc(C(=O)NCCC2CCCCC2)nn1	AKOS015287918	['AKOS015287918', 'Z1268783128', '1-(2-aminoethyl)-N-(2-cyclohexylethyl)triazole-4-carboxamide', '1-(2-aminoethyl)-N-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carboxamide', 'AKOS015287918', '1-(2-aminoethyl)-N-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carboxamide', None]	265.19026	0.8822899999999989	positive	enamdisc	pluskal_enamine_5007_F3_id
DPHYFOSZUHUDEB-UHFFFAOYSA-N	DPHYFOSZUHUDEB	Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2	Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2	Z1498204315	['Z1498204315', 'N-{[4-(2-chlorophenyl)oxan-4-yl]methyl}-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z1498204315', 'N-{[4-(2-chlorophenyl)oxan-4-yl]methyl}-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	399.134969	3.3602500000000024	both	enamdisc	pluskal_enamine_5007_F3_id
OLVNLTKZYGYHML-UHFFFAOYSA-N	OLVNLTKZYGYHML	Cc1ncc(C(=O)N2CCc3c2cc(S(=O)(=O)N(C)C)cc3)cc1	Cc1ncc(C(=O)N2CCc3c2cc(S(=O)(=O)N(C)C)cc3)cc1	Z1211636552	['Z1211636552', 'N,N-dimethyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydro-1H-indole-6-sulfonamide', 'Z1211636552', 'N,N-dimethyl-1-(6-methylpyridine-3-carbonyl)-2,3-dihydro-1H-indole-6-sulfonamide', None]	345.114712	1.1904699999999997	positive	enamdisc	pluskal_enamine_5007_F4_id
GDUDAJMCCIEYJU-UHFFFAOYSA-N	GDUDAJMCCIEYJU	CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1	CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1	Z1615197992	['Z1615197992', 'N-(2,2,5,5-tetramethyloxolan-3-yl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide', 'Z1615197992', 'N-(2,2,5,5-tetramethyloxolan-3-yl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide', None]	319.150762	2.3094900000000003	negative	enamdisc	pluskal_enamine_5007_F4_id
BIDHVIKLOUSANW-UHFFFAOYSA-N	BIDHVIKLOUSANW	CC(CC(=O)O)C1CCCN(S(=O)(=O)c2c(F)c(F)c(F)cc2)C1	CC(CC(=O)O)C1CCCN(S(=O)(=O)c2c(F)c(F)c(F)cc2)C1	Z1436101408	['Z1436101408', '3-[1-(2,3,4-trifluorobenzenesulfonyl)piperidin-3-yl]butanoic acid', 'Z1436101408', '3-[1-(2,3,4-trifluorobenzenesulfonyl)piperidin-3-yl]butanoic acid', None]	365.090864	2.507390000000001	both	enamdisc	pluskal_enamine_5007_F4_id
BFHYONPIRPMRNY-UHFFFAOYSA-N	BFHYONPIRPMRNY	NC(=O)c1cnc(C(=O)N2CCC(CCC(=O)O)CC2)cc1	NC(=O)c1cnc(C(=O)N2CCC(CCC(=O)O)CC2)cc1	Z1609573582	['Z1609573582', '3-[1-(5-carbamoylpyridine-2-carbonyl)piperidin-4-yl]propanoic acid', 'Z1609573582', '3-[1-(5-carbamoylpyridine-2-carbonyl)piperidin-4-yl]propanoic acid', None]	305.137556	0.7880799999999997	both	enamdisc	pluskal_enamine_5007_F4_id
SVUFJGDPIYCRAK-UHFFFAOYSA-N	SVUFJGDPIYCRAK	O=C1CC(CNS(=O)(=O)CCC2CCCCC2)CN1	O=C1CC(CNS(=O)(=O)CCC2CCCCC2)CN1	Z2359073842	['Z2359073842', '2-cyclohexyl-N-[(5-oxopyrrolidin-3-yl)methyl]ethane-1-sulfonamide', 'Z2359073842', '2-cyclohexyl-N-[(5-oxopyrrolidin-3-yl)methyl]ethane-1-sulfonamide', None]	288.150764	1.012299999999999	both	enamdisc	pluskal_enamine_5007_F4_id
XBBPMVYFCNVJFT-UHFFFAOYSA-N	XBBPMVYFCNVJFT	O=C(O)c1csc(CCNC(=O)c2ccco2)n1	O=C(O)c1csc(CCNC(=O)c2ccco2)n1	AKOS015717612	['AKOS015717612', 'Z1274466876', '2-{2-[(furan-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', 'AKOS015717612', '2-{2-[(furan-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', None]	266.036128	1.24267	both	enamdisc	pluskal_enamine_5007_F4_id
CGJQSGVRNHWETP-UHFFFAOYSA-N	CGJQSGVRNHWETP	CCOC(=O)c1c(N2CCC(C(=O)N3CCCC3)CC2)nccc1	CCOC(=O)c1c(N2CCC(C(=O)N3CCCC3)CC2)nccc1	Z1687419125	['Z1687419125', 'ethyl 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-3-carboxylate', 'Z1687419125', 'ethyl 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-3-carboxylate', None]	331.189592	1.6617799999999994	positive	enamdisc	pluskal_enamine_5007_F4_id
MMLSVCZRWKOLHZ-UHFFFAOYSA-N	MMLSVCZRWKOLHZ	O=C(Nc1c(C(=O)NC2CCC(O)CC2)c2c(CCCC2)s1)c1cnccc1	O=C(Nc1c(C(=O)NC2CCC(O)CC2)c2c(CCCC2)s1)c1cnccc1	SCHEMBL23850170	['SCHEMBL23850170', 'AKOS008850849', 'Z1507474875', 'N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide', 'N-(3-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide', 'SCHEMBL23850170', 'N-(3-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide', None]	399.161663	2.70805	both	enamdisc	pluskal_enamine_5007_F4_id
XCGFDGOJHCKLMR-UHFFFAOYSA-N	XCGFDGOJHCKLMR	O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1	O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1	Z933627664	['Z933627664', '4-{octahydropyrrolo[1,2-a]pyrazine-2-carbonyl}-1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole', 'Z933627664', '4-{octahydropyrrolo[1,2-a]pyrazine-2-carbonyl}-1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole', None]	365.146345	1.90687	positive	enamdisc	pluskal_enamine_5007_F5_id
DTJDZENRFGBTKM-UHFFFAOYSA-N	DTJDZENRFGBTKM	CN(C)c1ncc(C(=O)N2CCN(C3CC3)C(=O)C2)cc1	CN(C)c1ncc(C(=O)N2CCN(C3CC3)C(=O)C2)cc1	Z1334657061	"['Z1334657061'
 '1-Cyclopropyl-4-[6-(dimethylamino)pyridine-3-carbonyl]piperazin-2-one']"	288.158626	0.1590799999999999	positive	enamdisc	pluskal_enamine_5007_F5_id
BXTYEVNHGMYHJR-UHFFFAOYSA-N	BXTYEVNHGMYHJR	Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1	Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1	835891-11-7	['835891-11-7', 'SDCCGSBI-0138602.P001', '2,4,6-Trimethyl-N-(1H-[1,2,4]triazol-3-yl)-benzenesulfonamide', 'MLS001035521', 'CHEMBL1866068', 'HMS3000L17', '2,4,6-trimethyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide', 'AKOS009040440', 'AKOS040693638', 'SMR000669562', 'SR-01000299321', 'SR-01000299321-1', 'Z3268258261', '2,4,6-TRIMETHYL-N-(1H-1,2,4-TRIAZOL-3-YL)BENZENESULFONAMIDE', '2,4,6-trimethyl-N-(1H-1,2,4-triazol-3-yl)benzene-1-sulfonamide', '835891-11-7', '2,4,6-trimethyl-N-(1H-1,2,4-triazol-3-yl)benzene-1-sulfonamide', None]	266.083747	0.8780099999999998	both	enamdisc	pluskal_enamine_5007_F5_id
ZVWXQYRYIAHZFI-UHFFFAOYSA-N	ZVWXQYRYIAHZFI	Cc1c(CNC(=O)N2CCC(N3CCCNC3=O)CC2)cccn1	Cc1c(CNC(=O)N2CCC(N3CCCNC3=O)CC2)cccn1	Z2701501753	['Z2701501753', 'N-[(2-methylpyridin-3-yl)methyl]-4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxamide', 'Z2701501753', 'N-[(2-methylpyridin-3-yl)methyl]-4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxamide', None]	331.200825	1.3698999999999997	positive	enamdisc	pluskal_enamine_5007_F5_id
KREFVOMFXVGDDV-UHFFFAOYSA-N	KREFVOMFXVGDDV	COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1	COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1	Z1518527342	['Z1518527342', '4-methoxy-N-(3-methyloxolan-3-yl)-3-(2-oxoimidazolidin-1-yl)benzamide', 'Z1518527342', '4-methoxy-N-(3-methyloxolan-3-yl)-3-(2-oxoimidazolidin-1-yl)benzamide', None]	319.153206	0.2358700000000004	positive	enamdisc	pluskal_enamine_5007_F5_id
BDAXBXMLVYXPNZ-UHFFFAOYSA-N	BDAXBXMLVYXPNZ	CN1CCCCC1CN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2)CC1	CN1CCCCC1CN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2)CC1	AKOS033537795	['AKOS033537795', '3-fluoro-5-({4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl}sulfonyl)benzoic acid', 'AKOS033537795', '3-fluoro-5-({4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl}sulfonyl)benzoic acid', None]	399.162806	1.1517800000000005	both	enamdisc	pluskal_enamine_5007_F5_id
IMTBASVHSRVUIJ-UHFFFAOYSA-N	IMTBASVHSRVUIJ	CCC(=O)N1CCC(NC(=O)Nc2cnc(C(N)=O)cc2)C1	CCC(=O)N1CCC(NC(=O)Nc2cnc(C(N)=O)cc2)C1	5-{[(1-propanoylpyrrolidin-3-yl)carbamoyl]amino}pyridine-2-carboxamide	['5-{[(1-propanoylpyrrolidin-3-yl)carbamoyl]amino}pyridine-2-carboxamide']	305.148789	-0.1224199999999984	both	enamdisc	pluskal_enamine_5007_F5_id
XEOPCINVFVRQCN-UHFFFAOYSA-N	XEOPCINVFVRQCN	CC(Cc1cc(Cl)ccc1)C(=O)N1CCc2nn(C)c(=O)cc2C1	CC(Cc1cc(Cl)ccc1)C(=O)N1CCc2nn(C)c(=O)cc2C1	Z1517738233	['Z1517738233', '6-[3-(3-chlorophenyl)-2-methylpropanoyl]-2-methyl-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one', 'Z1517738233', '6-[3-(3-chlorophenyl)-2-methylpropanoyl]-2-methyl-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one', None]	345.124405	2.9329600000000005	positive	enamdisc	pluskal_enamine_5007_F5_id
RQCLCJBCURMIFQ-UHFFFAOYSA-N	RQCLCJBCURMIFQ	O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1	O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1	AKOS033332193	['AKOS033332193', 'Z1424822864', '3-benzyl-1-{imidazo[1,2-a]pyridine-3-carbonyl}pyrrolidine', 'AKOS033332193', '3-benzyl-1-{imidazo[1,2-a]pyridine-3-carbonyl}pyrrolidine', None]	305.152812	2.7154700000000007	positive	enamdisc	pluskal_enamine_5007_F6_id
YDOWMXZSTCJEIA-UHFFFAOYSA-N	YDOWMXZSTCJEIA	COc1c(-n2cnnn2)cc(C(=O)NC2CCC(C(=O)O)CC2)cc1	COc1c(-n2cnnn2)cc(C(=O)NC2CCC(C(=O)O)CC2)cc1	AKOS026372271	['AKOS026372271', 'Z1869841323', '4-[4-methoxy-3-(1H-1,2,3,4-tetrazol-1-yl)benzamido]cyclohexane-1-carboxylic acid', 'AKOS026372271', '4-[4-methoxy-3-(1H-1,2,3,4-tetrazol-1-yl)benzamido]cyclohexane-1-carboxylic acid', None]	345.143704	0.3369700000000001	both	enamdisc	pluskal_enamine_5007_F6_id
XYQOTKLECWUHSD-HIDCPEKUSA-N	XYQOTKLECWUHSD	COCc1c(C(=O)NC2CC(Cn3cccn3)CC2O)occ1	COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1	Z3687014108	['Z3687014108', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-3-(methoxymethyl)furan-2-carboxamide', 'Z3687014108', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-3-(methoxymethyl)furan-2-carboxamide', None]	319.153206	1.0825799999999992	positive	enamdisc	pluskal_enamine_5007_F6_id
BPBNBZXDZGFZBZ-UHFFFAOYSA-N	BPBNBZXDZGFZBZ	CC(C)C1CCC(C(=O)NCCc2nnc3c(=O)[nH]ccn23)CC1	CC(C)C1CCC(C(=O)NCCc2nnc3c(=O)[nH]ccn23)CC1	AKOS034820307	['AKOS034820307', 'Z2863938003', '(1r,4r)-N-(2-{8-oxo-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}ethyl)-4-(propan-2-yl)cyclohexane-1-carboxamide', 'AKOS034820307', '(1r,4r)-N-(2-{8-oxo-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}ethyl)-4-(propan-2-yl)cyclohexane-1-carboxamide', None]	331.200825	2.169669999999999	both	enamdisc	pluskal_enamine_5007_F6_id
UFCHNIZUXPHENB-UHFFFAOYSA-N	UFCHNIZUXPHENB	Cn1nnc2c1ccc(C(=O)NC1CCOC(C)(C)C1)c2	Cn1nnc2c1ccc(C(=O)NC1CCOC(C)(C)C1)c2	N-(2,2-dimethyloxan-4-yl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide	['N-(2,2-dimethyloxan-4-yl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide']	288.158626	1.1725699999999994	positive	enamdisc	pluskal_enamine_5007_F6_id
PTRPBXVEYKLEEG-UHFFFAOYSA-N	PTRPBXVEYKLEEG	Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1	Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1	AKOS008644966	['AKOS008644966', 'Z410632080', '1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea', '3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea', 'AKOS008644966', '3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea', None]	266.09498	0.7538899999999995	both	enamdisc	pluskal_enamine_5007_F6_id
QGKQAMRGOOTUOC-UHFFFAOYSA-N	QGKQAMRGOOTUOC	Cc1cc(C2CCCN(C(=O)CCn3cnc4c(c(C)c(C)s4)c3=O)C2)n[nH]1	Cc1cc(C2CCCN(C(=O)CCn3cnc4c(c(C)c(C)s4)c3=O)C2)n[nH]1	Z2013174565	['Z2013174565', '5,6-dimethyl-3-{3-[3-(3-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'Z2013174565', '5,6-dimethyl-3-{3-[3-(3-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	399.172896	3.155290000000001	positive	enamdisc	pluskal_enamine_5007_F6_id
JGMTYPVFLZEHDD-UHFFFAOYSA-N	JGMTYPVFLZEHDD	Cc1nn(CC(=O)NC2CCOc3c2cc(F)cc3)cc1-c1ccccc1	Cc1nn(CC(=O)NC2CCOc3c2cc(F)cc3)cc1-c1ccccc1	Z1882072684	['Z1882072684', 'N-(6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl)-2-(3-methyl-4-phenyl-1H-pyrazol-1-yl)acetamide', 'Z1882072684', 'N-(6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl)-2-(3-methyl-4-phenyl-1H-pyrazol-1-yl)acetamide', None]	365.153955	2.6857700000000007	both	enamdisc	pluskal_enamine_5007_F6_id
PWPXELIPYCGSRY-UHFFFAOYSA-N	PWPXELIPYCGSRY	O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2	O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2	Z2294374137	['Z2294374137', '1-(4,4-difluorocyclohexyl)-3-{6-oxaspiro[2.5]octan-1-yl}urea', 'Z2294374137', '1-(4,4-difluorocyclohexyl)-3-{6-oxaspiro[2.5]octan-1-yl}urea', None]	288.164934	2.4326000000000008	both	enamdisc	pluskal_enamine_5007_F7_id
KRTZJBNEOABANV-UHFFFAOYSA-N	KRTZJBNEOABANV	COc1cccc(CNC(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1	COc1cccc(CNC(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1	Z446936460	['Z446936460', 'N4-[(4-fluorophenyl)methyl]-N1-[(3-methoxyphenyl)methyl]piperidine-1,4-dicarboxamide', 'Z446936460', 'N4-[(4-fluorophenyl)methyl]-N1-[(3-methoxyphenyl)methyl]piperidine-1,4-dicarboxamide', None]	399.19582	2.500470000000001	both	enamdisc	pluskal_enamine_5007_F7_id
YLBXGWCVGWTZEJ-UHFFFAOYSA-N	YLBXGWCVGWTZEJ	O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1	O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1	476281-09-1	"['476281-09-1'
 'N-(2-(1H-benzo[d]imidazol-2-yl)phenyl)cyclohexanecarboxamide'
 'N-[2-(1H-1,3-benzodiazol-2-yl)phenyl]cyclohexanecarboxamide'
 'N-[2-(1H-benzimidazol-2-yl)phenyl]cyclohexanecarboxamide'
 'Oprea1_562031' 'AKOS003269515' 'Z30822308' 'F0327-0120']"	319.168462	3.559650000000002	both	enamdisc	pluskal_enamine_5007_F7_id
ABNUOTJZDQDNBK-UHFFFAOYSA-N	ABNUOTJZDQDNBK	O=C(NC1CC1)C(c1ccc(F)cc1)N1CCC(N2CCCC2)C1	O=C(NC1CC1)C(c1ccc(F)cc1)N1CCC(N2CCCC2)C1	AKOS033008988	"['AKOS033008988', 'Z1051813472', ""2-{[1,3'-bipyrrolidin]-1'-yl}-N-cyclopropyl-2-(4-fluorophenyl)acetamide"", 'AKOS033008988', ""2-{[1,3'-bipyrrolidin]-1'-yl}-N-cyclopropyl-2-(4-fluorophenyl)acetamide"", None]"	331.205991	2.26079	positive	enamdisc	pluskal_enamine_5007_F7_id
MNKHIARSHYNFIA-UHFFFAOYSA-N	MNKHIARSHYNFIA	CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1	CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1	2-(3-amino-1H-pyrazol-1-yl)-2-methyl-N-{[(1r,4r)-4-(aminomethyl)cyclohexyl]methyl}propanamide dihydrochloride	['2-(3-amino-1H-pyrazol-1-yl)-2-methyl-N-{[(1r,4r)-4-(aminomethyl)cyclohexyl]methyl}propanamide dihydrochloride']	293.22156	0.7010900000000011	positive	enamdisc	pluskal_enamine_5007_F7_id
XCIDHWANBYVQSB-UHFFFAOYSA-N	XCIDHWANBYVQSB	Cc1nc2c(C(=O)Nc3ccccc3)cnn2c(C)c1	Cc1nc2c(C(=O)Nc3ccccc3)cnn2c(C)c1	SCHEMBL9926641	"['SCHEMBL9926641' 'CHEMBL1698717' 'AKOS009167177' 'NCGC00187975-01'
 'Z316143414'
 '5,7-dimethyl-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide']"	266.116761	1.83949	positive	enamdisc	pluskal_enamine_5007_F7_id
WGVDBJYASFSLFT-UHFFFAOYSA-N	WGVDBJYASFSLFT	CCCN(Cc1ccc(C)cc1)C(=O)C1CCC(C(=O)O)O1	CCCN(Cc1ccc(C)cc1)C(=O)C1CCC(C(=O)O)O1	Z1791081724	['Z1791081724', '5-{[(4-methylphenyl)methyl](propyl)carbamoyl}oxolane-2-carboxylic acid', 'Z1791081724', '5-{[(4-methylphenyl)methyl](propyl)carbamoyl}oxolane-2-carboxylic acid', None]	305.162708	2.2564	both	enamdisc	pluskal_enamine_5007_F7_id
CYSWHERQBRPGMU-UHFFFAOYSA-N	CYSWHERQBRPGMU	CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O	CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O	Z648614062	['Z648614062', '5,5-diethyl-3-[2-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione', 'Z648614062', '5,5-diethyl-3-[2-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione', None]	345.168856	0.8156699999999995	both	enamdisc	pluskal_enamine_5007_F7_id
KZJPIQFQRJVXSN-UHFFFAOYSA-N	KZJPIQFQRJVXSN	COCC(=O)N1CCN(C(=O)c2cnc3c(c2)cnn3C(C)C)CC1	COCC(=O)N1CCN(C(=O)c2cnc3c(c2)cnn3C(C)C)CC1	Z437636810	['Z437636810', '2-methoxy-1-{4-[1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbonyl]piperazin-1-yl}ethan-1-one', 'Z437636810', '2-methoxy-1-{4-[1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbonyl]piperazin-1-yl}ethan-1-one', None]	345.18009	0.4598699999999995	positive	enamdisc	pluskal_enamine_5007_F8_id
XYJZQXYPILFJEE-OCCSQVGLSA-N	XYJZQXYPILFJEE	CCn1nc(C)c(CNCC2CCC(c3nc(C4CC4)n[nH]3)O2)n1	CCn1nc(C)c(CNC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)n1	{[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}[(2-ethyl-5-methyl-2H-1,2,3-triazol-4-yl)methyl]amine	['{[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}[(2-ethyl-5-methyl-2H-1,2,3-triazol-4-yl)methyl]amine']	331.212058	1.3929799999999997	positive	enamdisc	pluskal_enamine_5007_F8_id
BENABERKACZGQU-UHFFFAOYSA-N	BENABERKACZGQU	CCC(OC1CCCC1)C(=O)NCC1(N2CCCCC2)CCN(C)CC1	CCC(OC1CCCC1)C(=O)NCC1(N2CCCCC2)CCN(C)CC1	AKOS033210330	"['AKOS033210330', 'Z1265524172', ""2-(cyclopentyloxy)-N-({1'-methyl-[1,4'-bipiperidin]-4'-yl}methyl)butanamide"", 'AKOS033210330', ""2-(cyclopentyloxy)-N-({1'-methyl-[1,4'-bipiperidin]-4'-yl}methyl)butanamide"", None]"	365.304227	2.790700000000001	positive	enamdisc	pluskal_enamine_5007_F8_id
YCABKXARPBXRBU-UHFFFAOYSA-N	YCABKXARPBXRBU	O=C(O)c1ccccc1OCCN1CCCC2(CCOCC2)C1	O=C(O)c1ccccc1OCCN1CCCC2(CCOCC2)C1	AKOS033926489	['AKOS033926489', 'Z2483006630', '2-[2-(9-Oxa-2-azaspiro[5.5]undecan-2-yl)ethoxy]benzoic acid', '2-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}ethoxy)benzoic acid', 'AKOS033926489', '2-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}ethoxy)benzoic acid', None]	319.178358	2.13908	positive	enamdisc	pluskal_enamine_5007_F8_id
FXTPVTFHKXNFCE-UHFFFAOYSA-N	FXTPVTFHKXNFCE	O=C(NCc1ccccc1)NC1Cc2ccccc2C1	O=C(NCc1ccccc1)NC1Cc2ccccc2C1	1-benzyl-3-(2,3-dihydro-1H-inden-2-yl)urea	['1-benzyl-3-(2,3-dihydro-1H-inden-2-yl)urea']	266.141913	2.489070000000001	both	enamdisc	pluskal_enamine_5007_F8_id
UYUHETXYNKNBQQ-UHFFFAOYSA-N	UYUHETXYNKNBQQ	CC(=O)NC1(C(=O)N2CCC(c3ncn[nH]3)C2)CCCCC1	CC(=O)NC1(C(=O)N2CCC(c3ncn[nH]3)C2)CCCCC1	Z2408108680	['Z2408108680', 'N-{1-[3-(4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]cyclohexyl}acetamide', 'Z2408108680', 'N-{1-[3-(4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]cyclohexyl}acetamide', None]	305.185175	0.9048899999999992	both	enamdisc	pluskal_enamine_5007_F8_id
BBTLNPWIRQNWML-UHFFFAOYSA-N	BBTLNPWIRQNWML	CC(=O)NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)Nc1n[nH]c(CC(C)(C)C)c1	CC(=O)NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)Nc1n[nH]c(CC(C)(C)C)c1	N-[3-(2,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-acetamido-3-(6-fluoro-1H-indol-3-yl)propanamide	['N-[3-(2,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-acetamido-3-(6-fluoro-1H-indol-3-yl)propanamide']	399.207053	2.38615	both	enamdisc	pluskal_enamine_5007_F8_id
QHFZCUXJTGTDNX-UHFFFAOYSA-N	QHFZCUXJTGTDNX	CCn1cc(CC(=O)N2CCCC(c3ncc[nH]3)C2)nn1	CCn1cc(CC(=O)N2CCCC(c3ncc[nH]3)C2)nn1	AKOS034089875	['AKOS034089875', 'Z2952407199', '2-(1-ethyltriazol-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone', '2-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one', 'AKOS034089875', '2-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one', None]	288.169859	0.8603799999999997	both	enamdisc	pluskal_enamine_5007_F8_id
SZAVLMQDMPITRY-ODFWGIBRSA-N	SZAVLMQDMPITRY	COc1ccc(C2(C(=O)NC3CC(Cn4ccnc4)CC3O)CCOCC2)cc1	COc1ccc(C2(C(=O)N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)CCOCC2)cc1	Z3687058674	['Z3687058674', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide', 'Z3687058674', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide', None]	399.215806	1.3786799999999988	both	enamdisc	pluskal_enamine_5007_F9_id
DYWOCAMLYCTRRI-UHFFFAOYSA-N	DYWOCAMLYCTRRI	CCCNC(=O)c1cc(NC(=O)N2CCOCC(C)C2)ccc1	CCCNC(=O)c1cc(NC(=O)N2CCOCC(C)C2)ccc1	AKOS033387239	['AKOS033387239', 'Z1511822477', '6-methyl-N-[3-(propylcarbamoyl)phenyl]-1,4-oxazepane-4-carboxamide', 'AKOS033387239', '6-methyl-N-[3-(propylcarbamoyl)phenyl]-1,4-oxazepane-4-carboxamide', None]	319.189592	1.89128	both	enamdisc	pluskal_enamine_5007_F9_id
ZWKPHUSBMDPJTN-UHFFFAOYSA-N	ZWKPHUSBMDPJTN	Cn1nccc1C1(O)CN(C(=O)CCCC2CCCCC2)C1	Cn1nccc1C1(O)CN(C(=O)CCCC2CCCCC2)C1	CHEMBL4957534	['CHEMBL4957534', 'AKOS034030710', 'Z2787447131', '4-Cyclohexyl-1-[3-hydroxy-3-(2-methylpyrazol-3-yl)azetidin-1-yl]butan-1-one', '4-cyclohexyl-1-[3-hydroxy-3-(1-methyl-1H-pyrazol-5-yl)azetidin-1-yl]butan-1-one', 'CHEMBL4957534', '4-cyclohexyl-1-[3-hydroxy-3-(1-methyl-1H-pyrazol-5-yl)azetidin-1-yl]butan-1-one', None]	305.210327	2.14579	both	enamdisc	pluskal_enamine_5007_F9_id
SDRXYCUGIWZNCM-UHFFFAOYSA-N	SDRXYCUGIWZNCM	O=C(NCC1(C(O)c2ccccc2)CC1)c1c2ncccc2cc(Cl)c1	O=C(NCC1(C(O)c2ccccc2)CC1)c1c2ncccc2cc(Cl)c1	6-chloro-N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)quinoline-8-carboxamide	['6-chloro-N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)quinoline-8-carboxamide']	366.113506	3.5939600000000027	both	enamdisc	pluskal_enamine_5007_F9_id
AWGBSUJJRWUJOR-UHFFFAOYSA-N	AWGBSUJJRWUJOR	CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O	CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O	Z2647466236	['Z2647466236', '2-[3-(3-cyclobutylpiperidine-1-carbonyl)-2-oxo-1,2-dihydropyridin-1-yl]-N,N-dimethylacetamide', 'Z2647466236', '2-[3-(3-cyclobutylpiperidine-1-carbonyl)-2-oxo-1,2-dihydropyridin-1-yl]-N,N-dimethylacetamide', None]	345.205242	2.43398	positive	enamdisc	pluskal_enamine_5007_F9_id
LPUZZXQSQVJBSO-UHFFFAOYSA-N	LPUZZXQSQVJBSO	CCSc1c(C(=O)N2CCC(C)(C#N)CC2)nccc1	CCSc1c(C(=O)N2CCC(C)(C#N)CC2)nccc1	Z2272604224	['Z2272604224', '1-[3-(ethylsulfanyl)pyridine-2-carbonyl]-4-methylpiperidine-4-carbonitrile', 'Z2272604224', '1-[3-(ethylsulfanyl)pyridine-2-carbonyl]-4-methylpiperidine-4-carbonitrile', None]	289.124883	2.796760000000001	positive	enamdisc	pluskal_enamine_5007_F9_id
OTYBLXNNUXAUGX-UHFFFAOYSA-N	OTYBLXNNUXAUGX	Cc1cc(C2CCCN2CC(=O)N2CCCC3CCCCC32)no1	Cc1cc(C2CCCN2CC(=O)N2CCCC3CCCCC32)no1	Z316382042	['Z316382042', '1-(decahydroquinolin-1-yl)-2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethan-1-one', 'Z316382042', '1-(decahydroquinolin-1-yl)-2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethan-1-one', None]	331.225977	3.1917000000000018	positive	enamdisc	pluskal_enamine_5007_F9_id
VZAPNYPHGGVTSG-UHFFFAOYSA-N	VZAPNYPHGGVTSG	CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O	CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O	N-[(cyclohex-1-en-1-yl)methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxamide	['N-[(cyclohex-1-en-1-yl)methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxamide']	266.199428	2.289200000000001	positive	enamdisc	pluskal_enamine_5007_F9_id
JHSGSZNZUBKAEH-UHFFFAOYSA-N	JHSGSZNZUBKAEH	Cn1c(=O)oc2c1ccc(S(=O)(=O)N1CCC(N3CCNCC3)C1)c2	Cn1c(=O)oc2c1ccc(S(=O)(=O)N1CCC(N3CCNCC3)C1)c2	Z2040448031	['Z2040448031', '3-methyl-6-{[3-(piperazin-1-yl)pyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one', 'Z2040448031', '3-methyl-6-{[3-(piperazin-1-yl)pyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one', None]	366.136176	0.1631600000000013	positive	enamdisc	pluskal_enamine_5007_F10_id
GMUFJZBIBVDYAT-UHFFFAOYSA-N	GMUFJZBIBVDYAT	COC(=O)c1c(OC)cc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1	COC(=O)c1c(OC)cc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1	Z1990069762	['Z1990069762', 'methyl 2-methoxy-4-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)sulfamoyl]benzoate', 'Z1990069762', 'methyl 2-methoxy-4-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)sulfamoyl]benzoate', None]	401.104542	1.5262599999999995	both	enamdisc	pluskal_enamine_5007_F10_id
CSQRNPHLOSOKKP-UHFFFAOYSA-N	CSQRNPHLOSOKKP	COc1cnc(CC(=O)NCC2(N3CCCCC3)CCCCC2)cc1	COc1cnc(CC(=O)NCC2(N3CCCCC3)CCCCC2)cc1	AKOS033668693	['AKOS033668693', 'Z1926202230', '2-(5-methoxypyridin-2-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide', '2-(5-methoxypyridin-2-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide', 'AKOS033668693', '2-(5-methoxypyridin-2-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide', None]	345.241627	2.42058	positive	enamdisc	pluskal_enamine_5007_F10_id
MWHCEHWKJBTXOA-UHFFFAOYSA-N	MWHCEHWKJBTXOA	NC(=O)C1(CNC(=O)C(F)(F)c2c(F)cccc2F)CCCC1	NC(=O)C1(CNC(=O)C(F)(F)c2c(F)cccc2F)CCCC1	Z1522054539	['Z1522054539', '1-{[2-(2,6-difluorophenyl)-2,2-difluoroacetamido]methyl}cyclopentane-1-carboxamide', 'Z1522054539', '1-{[2-(2,6-difluorophenyl)-2,2-difluoroacetamido]methyl}cyclopentane-1-carboxamide', None]	332.114791	2.16379	both	enamdisc	pluskal_enamine_5007_F10_id
FNJBZCQNEXDUGK-UHFFFAOYSA-N	FNJBZCQNEXDUGK	O=C(Cn1cncn1)N1CCN(c2ccccc2F)CC1	O=C(Cn1cncn1)N1CCN(c2ccccc2F)CC1	AKOS008534085	['AKOS008534085', 'Z30010289', '1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone', '1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one', 'AKOS008534085', '1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one', None]	289.133888	0.3853900000000001	positive	enamdisc	pluskal_enamine_5007_F10_id
XPJMKKASORMDGM-UHFFFAOYSA-N	XPJMKKASORMDGM	CC1CC(C)CN(c2nnc(C3CCC3)n2CC(=O)N(C)C)C1	CC1CC(C)CN(c2nnc(C3CCC3)n2CC(=O)N(C)C)C1	Z2694435697	['Z2694435697', '2-[3-cyclobutyl-5-(3,5-dimethylpiperidin-1-yl)-4H-1,2,4-triazol-4-yl]-N,N-dimethylacetamide', 'Z2694435697', '2-[3-cyclobutyl-5-(3,5-dimethylpiperidin-1-yl)-4H-1,2,4-triazol-4-yl]-N,N-dimethylacetamide', None]	319.237211	1.68078	positive	enamdisc	pluskal_enamine_5007_F10_id
VJEQJAJIUYZJHK-SNVBAGLBSA-N	VJEQJAJIUYZJHK	COc1c(Cl)cc(CNC(=O)C2CC2(C)C)cc1	COc1c(Cl)cc(CNC(=O)[C@H]2CC2(C)C)cc1	(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide	['(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide']	267.102606	2.493780000000001	positive	enamdisc	pluskal_enamine_5007_F10_id
KNLSKFSHNGQDAM-UHFFFAOYSA-N	KNLSKFSHNGQDAM	CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1	CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1	Z1507094651	['Z1507094651', 'N-[(1-methanesulfonylpyrrolidin-3-yl)methyl]quinazolin-4-amine', 'Z1507094651', 'N-[(1-methanesulfonylpyrrolidin-3-yl)methyl]quinazolin-4-amine', None]	306.115047	0.51417	both	enamdisc	pluskal_enamine_5007_F10_id
CBBNZCWXSPCVBX-UHFFFAOYSA-N	CBBNZCWXSPCVBX	N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1	N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1	Z2153099186	['Z2153099186', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(4-chloro-1H-pyrazol-1-yl)acetamide', 'Z2153099186', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(4-chloro-1H-pyrazol-1-yl)acetamide', None]	401.918901	1.5130599999999996	negative	enamdisc	pluskal_enamine_5007_F11_id
SFCXCRGFJBCECA-UHFFFAOYSA-N	SFCXCRGFJBCECA	Cc1nc(C)c(C(=O)Nc2c(C)cc(OCC(=O)O)cc2)s1	Cc1nc(C)c(C(=O)Nc2c(C)cc(OCC(=O)O)cc2)s1	AKOS025531517	['AKOS025531517', 'Z1445125287', '2-[4-(2,4-dimethyl-1,3-thiazole-5-amido)-3-methylphenoxy]acetic acid', 'AKOS025531517', '2-[4-(2,4-dimethyl-1,3-thiazole-5-amido)-3-methylphenoxy]acetic acid', None]	320.083078	1.7221999999999995	both	enamdisc	pluskal_enamine_5007_F11_id
MSXVOFWWARPCQJ-UHFFFAOYSA-N	MSXVOFWWARPCQJ	c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1	c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1	Z1002252832	['Z1002252832', 'N-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Z1002252832', 'N-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', None]	306.122909	1.41874	positive	enamdisc	pluskal_enamine_5007_F11_id
KWKIHMRSALWMQS-UHFFFAOYSA-N	KWKIHMRSALWMQS	CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21	CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21	Z3016311795	['Z3016311795', '5-bromo-1-(2-methylpropanoyl)-2,3-dihydro-1H-indole-6-sulfonamide', 'Z3016311795', '5-bromo-1-(2-methylpropanoyl)-2,3-dihydro-1H-indole-6-sulfonamide', None]	345.998675	1.09827	both	enamdisc	pluskal_enamine_5007_F11_id
NMKFPZNYKUVKRW-UHFFFAOYSA-N	NMKFPZNYKUVKRW	CCS(=O)(=O)N1CCC(NC(=O)C2(c3ccccc3OC)CC2)CC1	CCS(=O)(=O)N1CCC(NC(=O)C2(c3ccccc3OC)CC2)CC1	Z976377642	['Z976377642', 'N-[1-(ethanesulfonyl)piperidin-4-yl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide', 'Z976377642', 'N-[1-(ethanesulfonyl)piperidin-4-yl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide', None]	366.161328	1.1399800000000004	positive	enamdisc	pluskal_enamine_5007_F11_id
HLPYBAYOSZMCQQ-UHFFFAOYSA-N	HLPYBAYOSZMCQQ	Cc1ccccc1C1(C(=O)NCc2cnc(-n3ccnc3)cc2)CC1	Cc1ccccc1C1(C(=O)NCc2cnc(-n3ccnc3)cc2)CC1	AKOS033000426	['AKOS033000426', 'Z1037744992', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-(2-methylphenyl)cyclopropane-1-carboxamide', 'AKOS033000426', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-(2-methylphenyl)cyclopropane-1-carboxamide', None]	332.163711	2.569580000000001	positive	enamdisc	pluskal_enamine_5007_F11_id
PWIPLEYLEBCYNF-UHFFFAOYSA-N	PWIPLEYLEBCYNF	COc1cnc(NC(=O)NCC2CC=CCC2)s1	COc1cnc(NC(=O)NCC2CC=CCC2)s1	1-[(cyclohex-3-en-1-yl)methyl]-3-(5-methoxy-1,3-thiazol-2-yl)urea	['1-[(cyclohex-3-en-1-yl)methyl]-3-(5-methoxy-1,3-thiazol-2-yl)urea']	267.104148	1.7864799999999996	both	enamdisc	pluskal_enamine_5007_F11_id
WRXUPJAWYMGBBR-UHFFFAOYSA-N	WRXUPJAWYMGBBR	Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1	Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1	AKOS034594022	['AKOS034594022', 'Z804675368', '(2,5-Dimethylpyrazol-3-yl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone', '1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine', 'AKOS034594022', '1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine', None]	289.153875	1.2209	positive	enamdisc	pluskal_enamine_5007_F11_id
FPOGROAVLUVCQD-QMMMGPOBSA-N	FPOGROAVLUVCQD	NC(=O)CC(NS(=O)(=O)c1cc2c(ccc(F)c2)s1)C(=O)O	NC(=O)C[C@H](NS(=O)(=O)c1cc2c(ccc(F)c2)s1)C(=O)O	Z1738327088	['Z1738327088', '(2S)-3-carbamoyl-2-(5-fluoro-1-benzothiophene-2-sulfonamido)propanoic acid', 'Z1738327088', '(2S)-3-carbamoyl-2-(5-fluoro-1-benzothiophene-2-sulfonamido)propanoic acid', None]	346.009342	0.1108699999999999	both	enamdisc	pluskal_enamine_5007_F12_id
WPMKNHXEHOWSIJ-UHFFFAOYSA-N	WPMKNHXEHOWSIJ	Cc1cc(C(=O)NC2COc3ccccc3C2)ccc1	Cc1cc(C(=O)NC2COc3ccccc3C2)ccc1	AKOS027668500	['AKOS027668500', 'Z649772066', 'N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-methylbenzamide', 'AKOS027668500', 'N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-methylbenzamide', None]	267.125929	2.10198	positive	enamdisc	pluskal_enamine_5007_F12_id
CMHBUYRHPHIELA-UHFFFAOYSA-N	CMHBUYRHPHIELA	CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1	CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1	AKOS010234272	['AKOS010234272', 'Z728851120', '2-[(1-methylsulfonylpiperidine-4-carbonyl)-propylamino]acetic acid', '2-[1-(1-methanesulfonylpiperidin-4-yl)-N-propylformamido]acetic acid', 'AKOS010234272', '2-[1-(1-methanesulfonylpiperidin-4-yl)-N-propylformamido]acetic acid', None]	306.124943	-0.0187999999999983	both	enamdisc	pluskal_enamine_5007_F12_id
XNBFEMXQGLMFJK-UHFFFAOYSA-N	XNBFEMXQGLMFJK	CCS(=O)(=O)N1CCN(C(=O)c2nccc3ccccc23)CC1	CCS(=O)(=O)N1CCN(C(=O)c2nccc3ccccc23)CC1	Z973884406	['Z973884406', '1-[4-(ethanesulfonyl)piperazine-1-carbonyl]isoquinoline', 'Z973884406', '1-[4-(ethanesulfonyl)piperazine-1-carbonyl]isoquinoline', None]	333.114712	0.8591700000000002	positive	enamdisc	pluskal_enamine_5007_F12_id
LKRMLXDYFIRSJP-UHFFFAOYSA-N	LKRMLXDYFIRSJP	COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1	COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1	Z2203576289	['Z2203576289', '2-cyclopentyl-5-[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine', 'Z2203576289', '2-cyclopentyl-5-[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine', None]	289.153875	1.0852499999999998	positive	enamdisc	pluskal_enamine_5007_F12_id
GRBSFNQHXSADJD-UHFFFAOYSA-N	GRBSFNQHXSADJD	COCc1ncc(C(=O)NCC2(O)CCC(F)(F)CC2)s1	COCc1ncc(C(=O)NCC2(O)CCC(F)(F)CC2)s1	Z2647720826	['Z2647720826', 'N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-(methoxymethyl)-1,3-thiazole-5-carboxamide', 'Z2647720826', 'N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-(methoxymethyl)-1,3-thiazole-5-carboxamide', None]	320.10062	1.85028	both	enamdisc	pluskal_enamine_5007_F12_id
HZXXHIKSENHNKT-UHFFFAOYSA-N	HZXXHIKSENHNKT	O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1	O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1	AKOS032980261	['AKOS032980261', 'Z1014667418', '1-{2-[4-(1H-imidazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl}-2-phenylethan-1-one', 'AKOS032980261', '1-{2-[4-(1H-imidazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl}-2-phenylethan-1-one', None]	366.205576	2.2255900000000004	positive	enamdisc	pluskal_enamine_5007_F12_id
OFFYOUPALNZIPB-UHFFFAOYSA-N	OFFYOUPALNZIPB	NC(=O)c1cc(C(=O)N2CCOC3(CCc4ccccc43)C2)nn1-c1ccccc1	NC(=O)c1cc(C(=O)N2CCOC3(CCc4ccccc43)C2)nn1-c1ccccc1	Z1507814109	"['Z1507814109', ""3-({2,3-dihydrospiro[indene-1,2'-morpholin]-4'-yl}carbonyl)-1-phenyl-1H-pyrazole-5-carboxamide"", 'Z1507814109', ""3-({2,3-dihydrospiro[indene-1,2'-morpholin]-4'-yl}carbonyl)-1-phenyl-1H-pyrazole-5-carboxamide"", None]"	402.169191	1.876449999999999	both	enamdisc	pluskal_enamine_5007_F12_id
JCGAKFNISRWOHX-UHFFFAOYSA-N	JCGAKFNISRWOHX	Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1	Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1	AKOS011642051	['AKOS011642051', 'Z976803110', '2-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]ethanol', '2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethan-1-ol', 'AKOS011642051', '2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethan-1-ol', None]	306.140199	2.816480000000001	positive	enamdisc	pluskal_enamine_5007_F13_id
CBMULXPSBXLWAU-UHFFFAOYSA-N	CBMULXPSBXLWAU	Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1	Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1	Z1029614026	['Z1029614026', '3-cyclohexyl-1-methyl-N-[2-(2-oxo-2,3-dihydro-1H-indol-3-yl)ethyl]-1H-pyrazole-4-carboxamide', 'Z1029614026', '3-cyclohexyl-1-methyl-N-[2-(2-oxo-2,3-dihydro-1H-indol-3-yl)ethyl]-1H-pyrazole-4-carboxamide', None]	366.205576	2.7788600000000008	both	enamdisc	pluskal_enamine_5007_F13_id
LHYVFRQMUXJTCH-UHFFFAOYSA-N	LHYVFRQMUXJTCH	Cc1c(C#N)cccc1C(=O)Nc1c(-c2ccccc2F)[nH]nc1	Cc1c(C#N)cccc1C(=O)Nc1c(-c2ccccc2F)[nH]nc1	Z2014447629	['Z2014447629', '3-cyano-N-[3-(2-fluorophenyl)-1H-pyrazol-4-yl]-2-methylbenzamide', 'Z2014447629', '3-cyano-N-[3-(2-fluorophenyl)-1H-pyrazol-4-yl]-2-methylbenzamide', None]	320.107339	2.72344	both	enamdisc	pluskal_enamine_5007_F13_id
PHZOEOIVFPDICW-UHFFFAOYSA-N	PHZOEOIVFPDICW	Cc1c(C(=O)NC2CCCc3nn(C)cc32)nc(-c2cc(C(F)(F)F)ccc2)o1	Cc1c(C(=O)NC2CCCc3nn(C)cc32)nc(-c2cc(C(F)(F)F)ccc2)o1	Z2012814636	['Z2012814636', '5-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide', 'Z2012814636', '5-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide', None]	404.146011	3.5561500000000024	positive	enamdisc	pluskal_enamine_5007_F13_id
IBXIFLZTNKWQSW-YHMJZVADSA-N	IBXIFLZTNKWQSW	COC1CCN(C(=O)C(=O)N2CC(N)C3(CC3)C2)C1	CO[C@@H]1CCN(C(=O)C(=O)N2CC(N)C3(CC3)C2)C1	1-{7-amino-5-azaspiro[2.4]heptan-5-yl}-2-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione	['1-{7-amino-5-azaspiro[2.4]heptan-5-yl}-2-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione']	267.158292	-0.8165999999999976	positive	enamdisc	pluskal_enamine_5007_F13_id
KTFOYOSNCIPZJX-UHFFFAOYSA-N	KTFOYOSNCIPZJX	CC1(C)CC(NC(=O)c2c3cnccc3ncc2)CCS1(=O)=O	CC1(C)CC(NC(=O)c2c3cnccc3ncc2)CCS1(=O)=O	AKOS034101222	['AKOS034101222', 'Z2964640696', 'N-(2,2-dimethyl-1,1-dioxothian-4-yl)-1,6-naphthyridine-4-carboxamide', 'N-(2,2-dimethyl-1,1-dioxo-1lambda6-thian-4-yl)-1,6-naphthyridine-4-carboxamide', 'AKOS034101222', 'N-(2,2-dimethyl-1,1-dioxo-1lambda6-thian-4-yl)-1,6-naphthyridine-4-carboxamide', None]	333.114712	1.2322700000000002	both	enamdisc	pluskal_enamine_5007_F13_id
IJECMTRBXVJMCU-UHFFFAOYSA-N	IJECMTRBXVJMCU	O=S(=O)(Nc1ncc(-c2cncnc2)cc1)c1cc(Cl)ccc1	O=S(=O)(Nc1ncc(-c2cncnc2)cc1)c1cc(Cl)ccc1	Z1990125715	['Z1990125715', '3-chloro-N-[5-(pyrimidin-5-yl)pyridin-2-yl]benzene-1-sulfonamide', 'Z1990125715', '3-chloro-N-[5-(pyrimidin-5-yl)pyridin-2-yl]benzene-1-sulfonamide', None]	346.029124	2.12416	both	enamdisc	pluskal_enamine_5007_F13_id
WWKLHBKHYGFEBS-CJNGLKHVSA-N	WWKLHBKHYGFEBS	CC1COCC(CO)(CNCc2ccc(C#N)cc2)N1C	C[C@@H]1COC[C@@](CO)(CNCc2ccc(C#N)cc2)N1C	Z3686174981	['Z3686174981', '4-[({[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl}amino)methyl]benzonitrile', 'Z3686174981', '4-[({[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl}amino)methyl]benzonitrile', None]	289.179027	0.6200599999999994	positive	enamdisc	pluskal_enamine_5007_F13_id
PAZAJGVOGFDLBE-UHFFFAOYSA-N	PAZAJGVOGFDLBE	COc1cnc(N2CCN(C(=O)C3CCCC3)CC2)cc1	COc1cnc(N2CCN(C(=O)C3CCCC3)CC2)cc1	Z1203763281	['Z1203763281', '1-cyclopentanecarbonyl-4-(5-methoxypyridin-2-yl)piperazine', 'Z1203763281', '1-cyclopentanecarbonyl-4-(5-methoxypyridin-2-yl)piperazine', None]	289.179027	1.085979999999999	positive	enamdisc	pluskal_enamine_5007_F14_id
BGHWAQDVXYYMLB-UHFFFAOYSA-N	BGHWAQDVXYYMLB	COCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21	COCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21	Z276153304	['Z276153304', '2-chloro-N-[3-cyano-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]benzamide', 'Z276153304', '2-chloro-N-[3-cyano-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]benzamide', None]	405.099252	2.661410000000001	both	enamdisc	pluskal_enamine_5007_F14_id
WRSAESBJCKVEGE-UHFFFAOYSA-N	WRSAESBJCKVEGE	O=C(c1ncc(Br)cc1)N1CCN(C(=O)C2CCCO2)CC1	O=C(c1ncc(Br)cc1)N1CCN(C(=O)C2CCCO2)CC1	Z1065606188	['Z1065606188', '1-(5-bromopyridine-2-carbonyl)-4-(oxolane-2-carbonyl)piperazine', 'Z1065606188', '1-(5-bromopyridine-2-carbonyl)-4-(oxolane-2-carbonyl)piperazine', None]	367.053154	1.25279	positive	enamdisc	pluskal_enamine_5007_F14_id
RDSLPVFECLTWLU-UHFFFAOYSA-N	RDSLPVFECLTWLU	CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2	CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2	AKOS034084107	['AKOS034084107', 'Z2936907496', 'N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-chloro-4-sulfamoylfuran-2-carboxamide', 'AKOS034084107', 'N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-chloro-4-sulfamoylfuran-2-carboxamide', None]	346.075406	1.9721800000000005	negative	enamdisc	pluskal_enamine_5007_F14_id
KLJVYJVRDWVEDM-XXSPCDMZSA-N	KLJVYJVRDWVEDM	O=C(Cc1csc(C2CC2)n1)NC1C2CCC(C2)C1C(=O)O	O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O	Z2792847268	['Z2792847268', 'rac-(1R,2S,3R,4S)-3-[2-(2-cyclopropyl-1,3-thiazol-4-yl)acetamido]bicyclo[2.2.1]heptane-2-carboxylic acid', 'Z2792847268', 'rac-(1R,2S,3R,4S)-3-[2-(2-cyclopropyl-1,3-thiazol-4-yl)acetamido]bicyclo[2.2.1]heptane-2-carboxylic acid', None]	320.119463	2.06908	both	enamdisc	pluskal_enamine_5007_F14_id
WUSVSAZDSWBDQZ-UHFFFAOYSA-N	WUSVSAZDSWBDQZ	Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccccc1Cl	Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccccc1Cl	Z1500975168	['Z1500975168', '1-(2-chlorophenyl)-5-methyl-N-(4-methyloxan-4-yl)pyrazole-4-carboxamide', '1-(2-chlorophenyl)-5-methyl-N-(4-methyloxan-4-yl)-1H-pyrazole-4-carboxamide', 'Z1500975168', '1-(2-chlorophenyl)-5-methyl-N-(4-methyloxan-4-yl)-1H-pyrazole-4-carboxamide', None]	333.124405	2.833590000000001	positive	enamdisc	pluskal_enamine_5007_F14_id
LMQUGIGZSQRLEF-UHFFFAOYSA-N	LMQUGIGZSQRLEF	Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1	Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1	1-(1-tert-butyl-1H-pyrazol-4-yl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]urea	['1-(1-tert-butyl-1H-pyrazol-4-yl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]urea']	306.180424	1.89629	both	enamdisc	pluskal_enamine_5007_F14_id
UUMNGALPQQQMNS-UHFFFAOYSA-N	UUMNGALPQQQMNS	CCNC(=O)N1CCCC(c2nc(N(C)C)no2)C1	CCNC(=O)N1CCCC(c2nc(N(C)C)no2)C1	Z2010157719	['Z2010157719', '3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-N-ethylpiperidine-1-carboxamide', 'Z2010157719', '3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-N-ethylpiperidine-1-carboxamide', None]	267.169525	0.6091800000000003	positive	enamdisc	pluskal_enamine_5007_F14_id
PPBFPMNDZWMGOZ-UHFFFAOYSA-N	PPBFPMNDZWMGOZ	COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1	COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1	Z1091496848	['Z1091496848', '3-chloro-2-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine', 'Z1091496848', '3-chloro-2-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine', None]	405.143089	3.172280000000001	positive	enamdisc	pluskal_enamine_5007_F15_id
SKTKZNPJLPGVQH-UHFFFAOYSA-N	SKTKZNPJLPGVQH	Cc1nn(C)cc1S(=O)(=O)NCC1Cc2ccccc2CN1	Cc1nn(C)cc1S(=O)(=O)NCC1Cc2ccccc2CN1	Z2789463829	['Z2789463829', '1,3-dimethyl-N-[(1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-4-sulfonamide', 'Z2789463829', '1,3-dimethyl-N-[(1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-4-sulfonamide', None]	320.130697	0.4491799999999999	both	enamdisc	pluskal_enamine_5007_F15_id
NRZBHTBAQWBSOM-CJNGLKHVSA-N	NRZBHTBAQWBSOM	COc1nccc(CCNC(=O)C23CCCC2NCC3)c1	COc1nccc(CCNC(=O)[C@]23CCC[C@H]2NCC3)c1	Z2827127797	['Z2827127797', 'rac-(3aR,6aS)-N-[2-(2-methoxypyridin-4-yl)ethyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide', 'Z2827127797', 'rac-(3aR,6aS)-N-[2-(2-methoxypyridin-4-yl)ethyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide', None]	289.179027	0.7639800000000003	both	enamdisc	pluskal_enamine_5007_F15_id
RINCGLBNRAHKQB-UHFFFAOYSA-N	RINCGLBNRAHKQB	CN(C)S(=O)(=O)c1c(NCC2CCC2)ccc(S(C)(=O)=O)c1	CN(C)S(=O)(=O)c1c(NCC2CCC2)ccc(S(C)(=O)=O)c1	AKOS034142153	['AKOS034142153', '2-[(cyclobutylmethyl)amino]-5-methanesulfonyl-N,N-dimethylbenzene-1-sulfonamide', 'AKOS034142153', '2-[(cyclobutylmethyl)amino]-5-methanesulfonyl-N,N-dimethylbenzene-1-sulfonamide', None]	346.102099	0.9557699999999998	positive	enamdisc	pluskal_enamine_5007_F15_id
HFUBRVLMDCLHIA-UHFFFAOYSA-N	HFUBRVLMDCLHIA	Cc1c(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)nnn1C	Cc1c(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)nnn1C	4-(4-chlorophenyl)-N-(1,5-dimethyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide	['4-(4-chlorophenyl)-N-(1,5-dimethyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide']	333.135638	2.6983900000000007	positive	enamdisc	pluskal_enamine_5007_F15_id
SIJQXMRYGSXCIS-UHFFFAOYSA-N	SIJQXMRYGSXCIS	O=C(c1c2CCCCn2nc1)N1CCC(n2ccc(C(F)(F)F)n2)CC1	O=C(c1c2CCCCn2nc1)N1CCC(n2ccc(C(F)(F)F)n2)CC1	AKOS033472470	['AKOS033472470', '1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine', 'AKOS033472470', '1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine', None]	367.161995	2.7478700000000016	both	enamdisc	pluskal_enamine_5007_F15_id
QBUQEWRLTJSCFT-UHFFFAOYSA-N	QBUQEWRLTJSCFT	Cn1nc2ccccc2c1-c1noc(-c2cc(=O)n(C)cc2)n1	Cn1nc2ccccc2c1-c1noc(-c2cc(=O)n(C)cc2)n1	1-methyl-4-[3-(2-methyl-2H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one	['1-methyl-4-[3-(2-methyl-2H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one']	307.106925	1.70043	positive	enamdisc	pluskal_enamine_5007_F15_id
FNVZSUCGORTTRN-UHFFFAOYSA-N	FNVZSUCGORTTRN	COC(=O)c1c(C)nc(NCc2cscc2)s1	COC(=O)c1c(C)nc(NCc2cscc2)s1	AKOS019136149	['AKOS019136149', 'Z1413720168', 'Methyl 4-methyl-2-(thiophen-3-ylmethylamino)-1,3-thiazole-5-carboxylate', 'methyl 4-methyl-2-{[(thiophen-3-yl)methyl]amino}-1,3-thiazole-5-carboxylate', 'AKOS019136149', 'methyl 4-methyl-2-{[(thiophen-3-yl)methyl]amino}-1,3-thiazole-5-carboxylate', None]	268.03402	2.36698	positive	enamdisc	pluskal_enamine_5007_F15_id
QRRBZVZYPXITFF-UHFFFAOYSA-N	QRRBZVZYPXITFF	CC(C)c1nc2c(ccc(NC(=O)Cc3c[nH]c4ccccc34)c2)o1	CC(C)c1nc2c(ccc(NC(=O)Cc3c[nH]c4ccccc34)c2)o1	Z367299272	['Z367299272', '2-(1H-indol-3-yl)-N-[2-(propan-2-yl)-1,3-benzoxazol-5-yl]acetamide', 'Z367299272', '2-(1H-indol-3-yl)-N-[2-(propan-2-yl)-1,3-benzoxazol-5-yl]acetamide', None]	333.147727	3.266830000000001	both	enamdisc	pluskal_enamine_5007_F16_id
LZXCDPPLPCOMBT-UHFFFAOYSA-N	LZXCDPPLPCOMBT	OCC1(F)CCN(c2c3c(-c4ccccc4)csc3nc(-c3ccccn3)n2)C1	OCC1(F)CCN(c2c3c(-c4ccccc4)csc3nc(-c3ccccn3)n2)C1	Z2017203686	['Z2017203686', '{3-fluoro-1-[5-phenyl-2-(pyridin-2-yl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl}methanol', 'Z2017203686', '{3-fluoro-1-[5-phenyl-2-(pyridin-2-yl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl}methanol', None]	406.12636	2.7619300000000004	positive	enamdisc	pluskal_enamine_5007_F16_id
UBMIMTOTVIYNNL-UHFFFAOYSA-N	UBMIMTOTVIYNNL	CCOc1ccccc1-c1nc(-c2ncncc2)no1	CCOc1ccccc1-c1nc(-c2ncncc2)no1	Z1990168900	['Z1990168900', '4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrimidine', 'Z1990168900', '4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrimidine', None]	268.096026	1.3698499999999998	positive	enamdisc	pluskal_enamine_5007_F16_id
GTSYNPKMVDFBOS-UHFFFAOYSA-N	GTSYNPKMVDFBOS	CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1	CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1	AKOS034142159	['AKOS034142159', 'N-(cyclopropylmethyl)-6-{[2-hydroxy-2-methyl-3-(methylsulfanyl)propyl]amino}pyridazine-3-sulfonamide', 'AKOS034142159', 'N-(cyclopropylmethyl)-6-{[2-hydroxy-2-methyl-3-(methylsulfanyl)propyl]amino}pyridazine-3-sulfonamide', None]	346.113333	0.2021800000000004	both	enamdisc	pluskal_enamine_5007_F16_id
BEUXKHIVPUZIDS-UHFFFAOYSA-N	BEUXKHIVPUZIDS	CN(C)c1nccc(-c2nc(-c3cnc4cnccn34)no2)c1	CN(C)c1nccc(-c2nc(-c3cnc4cnccn34)no2)c1	Z1891238355	['Z1891238355', '4-(3-{imidazo[1,2-a]pyrazin-3-yl}-1,2,4-oxadiazol-5-yl)-N,N-dimethylpyridin-2-amine', 'Z1891238355', '4-(3-{imidazo[1,2-a]pyrazin-3-yl}-1,2,4-oxadiazol-5-yl)-N,N-dimethylpyridin-2-amine', None]	307.118158	0.5524399999999996	positive	enamdisc	pluskal_enamine_5007_F16_id
GQLZGXKZSQTPEE-HOCLYGCPSA-N	GQLZGXKZSQTPEE	OCC1CC(F)CN1Cc1csc(CCc2ccccc2)n1	OC[C@@H]1C[C@H](F)CN1Cc1csc(CCc2ccccc2)n1	[(2S,4S)-4-fluoro-1-{[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl}pyrrolidin-2-yl]methanol	['[(2S,4S)-4-fluoro-1-{[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl}pyrrolidin-2-yl]methanol']	320.135863	2.668870000000001	positive	enamdisc	pluskal_enamine_5007_F16_id
MZRLXHHDCNEESJ-UHFFFAOYSA-N	MZRLXHHDCNEESJ	O=C1C(N2CCCC(Cn3ccnn3)C2)CCN1C1CC1	O=C1C(N2CCCC(Cn3ccnn3)C2)CCN1C1CC1	AKOS033381459	['AKOS033381459', '1-cyclopropyl-3-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrrolidin-2-one', 'AKOS033381459', '1-cyclopropyl-3-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrrolidin-2-one', None]	289.19026	0.7533999999999994	positive	enamdisc	pluskal_enamine_5007_F16_id
NOPJSIZCXRGFEA-UHFFFAOYSA-N	NOPJSIZCXRGFEA	Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2	Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2	Z1171883346	['Z1171883346', 'N-[(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-phenyloxane-4-carboxamide', 'Z1171883346', 'N-[(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-phenyloxane-4-carboxamide', None]	367.169605	2.5391600000000007	both	enamdisc	pluskal_enamine_5007_F16_id
BGVMCXDPDQRUHO-RDNFXGMISA-N	BGVMCXDPDQRUHO	CC(C(=O)N(C)C1CCOC1c1cnccc1)n1cnc2c(N)ncnc21	CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cnccc1)n1cnc2c(N)ncnc21	AKOS034815567	['AKOS034815567', 'Z2638952015', '2-(6-aminopurin-9-yl)-N-methyl-N-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]propanamide', '2-(6-amino-9H-purin-9-yl)-N-methyl-N-[(2R,3S)-2-(pyridin-3-yl)oxolan-3-yl]propanamide', 'AKOS034815567', '2-(6-amino-9H-purin-9-yl)-N-methyl-N-[(2R,3S)-2-(pyridin-3-yl)oxolan-3-yl]propanamide', None]	367.175673	0.4893600000000003	positive	enamdisc	pluskal_enamine_5007_F17_id
MHTSRWUMLICWSF-UHFFFAOYSA-N	MHTSRWUMLICWSF	O=C(Nc1nnccc1)N1CCCCc2ccccc21	O=C(Nc1nnccc1)N1CCCCc2ccccc21	Z2949524111	['Z2949524111', 'N-(pyridazin-3-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carboxamide', 'Z2949524111', 'N-(pyridazin-3-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carboxamide', None]	268.132411	2.03547	positive	enamdisc	pluskal_enamine_5007_F17_id
DNFWRBXRRDXSJZ-UHFFFAOYSA-N	DNFWRBXRRDXSJZ	O=C(Nc1ccc(Nc2ncccn2)cc1)c1c(-c2ccco2)[nH]nc1	O=C(Nc1ccc(Nc2ncccn2)cc1)c1c(-c2ccco2)[nH]nc1	Z3765847301	['Z3765847301', '5-(furan-2-yl)-N-{4-[(pyrimidin-2-yl)amino]phenyl}-1H-pyrazole-4-carboxamide', 'Z3765847301', '5-(furan-2-yl)-N-{4-[(pyrimidin-2-yl)amino]phenyl}-1H-pyrazole-4-carboxamide', None]	346.117824	1.87904	both	enamdisc	pluskal_enamine_5007_F17_id
GDRUOEWEYFLSFU-UHFFFAOYSA-N	GDRUOEWEYFLSFU	O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1	O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1	Z755251790	['Z755251790', '2-oxo-2-(4-phenylpiperazin-1-yl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide', 'Z755251790', '2-oxo-2-(4-phenylpiperazin-1-yl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide', None]	406.200491	1.3939700000000002	both	enamdisc	pluskal_enamine_5007_F17_id
LGMDTLIVRLLPKV-UHFFFAOYSA-N	LGMDTLIVRLLPKV	Cc1cc(C)c2CCCN(C(=O)C3CCS(=O)(=O)C3)c2c1	Cc1cc(C)c2CCCN(C(=O)C3CCS(=O)(=O)C3)c2c1	Z1067514212	['Z1067514212', '3-(5,7-dimethyl-1,2,3,4-tetrahydroquinoline-1-carbonyl)-1lambda6-thiolane-1,1-dione', 'Z1067514212', '3-(5,7-dimethyl-1,2,3,4-tetrahydroquinoline-1-carbonyl)-1lambda6-thiolane-1,1-dione', None]	307.124215	1.4726	positive	enamdisc	pluskal_enamine_5007_F17_id
SFVCXVAHXNACOT-UHFFFAOYSA-N	SFVCXVAHXNACOT	CC(C)N(C)C(=O)C1CCN(c2c(Cl)cc(C#N)cn2)CC1	CC(C)N(C)C(=O)C1CCN(c2c(Cl)cc(C#N)cn2)CC1	Z1039073398	['Z1039073398', '1-(3-chloro-5-cyanopyridin-2-yl)-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide', 'Z1039073398', '1-(3-chloro-5-cyanopyridin-2-yl)-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide', None]	320.140389	2.254560000000001	positive	enamdisc	pluskal_enamine_5007_F17_id
OWDJUPOPLLQAGT-UHFFFAOYSA-N	OWDJUPOPLLQAGT	CC(C)C(O)CC(=O)N1CCC(Cc2ccccc2)CC1	CC(C)C(O)CC(=O)N1CCC(Cc2ccccc2)CC1	AKOS033378543	['AKOS033378543', 'Z1493705121', '1-(4-benzylpiperidin-1-yl)-3-hydroxy-4-methylpentan-1-one', 'AKOS033378543', '1-(4-benzylpiperidin-1-yl)-3-hydroxy-4-methylpentan-1-one', None]	289.204179	2.8199900000000016	positive	enamdisc	pluskal_enamine_5007_F17_id
CTVMUICIRWPVPO-UHFFFAOYSA-N	CTVMUICIRWPVPO	O=C(Nc1cn(Cc2ccccc2)nc1)C1CCOc2ccccc21	O=C(Nc1cn(Cc2ccccc2)nc1)C1CCOc2ccccc21	AKOS033039992	['AKOS033039992', 'N-(1-benzyl-1H-pyrazol-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide', 'AKOS033039992', 'N-(1-benzyl-1H-pyrazol-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide', None]	333.147727	2.48376	both	enamdisc	pluskal_enamine_5007_F17_id
UTACGAGAZCPEJD-UHFFFAOYSA-N	UTACGAGAZCPEJD	Cc1ccc(-c2c(C(=O)Nc3cc(C)nc(C)c3)nco2)cc1	Cc1ccc(-c2c(C(=O)Nc3cc(C)nc(C)c3)nco2)cc1	Z1435983605	['Z1435983605', 'N-(2,6-dimethylpyridin-4-yl)-5-(4-methylphenyl)-1,3-oxazole-4-carboxamide', 'Z1435983605', 'N-(2,6-dimethylpyridin-4-yl)-5-(4-methylphenyl)-1,3-oxazole-4-carboxamide', None]	307.132077	2.9346900000000016	positive	enamdisc	pluskal_enamine_5007_F18_id
VSTXDBCPSKANFS-UHFFFAOYSA-N	VSTXDBCPSKANFS	COc1c(OC)cc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1	COc1c(OC)cc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1	2-{3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one	['2-{3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one']	407.184506	2.6738300000000006	both	enamdisc	pluskal_enamine_5007_F18_id
JMNFWJCGCAGNIF-UHFFFAOYSA-N	JMNFWJCGCAGNIF	O=C(C1CC12CCCc1ccccc12)N1CCCC(N2CCNCC2=O)C1	O=C(C1CC12CCCc1ccccc12)N1CCCC(N2CCNCC2=O)C1	Z2440864239	"['Z2440864239', ""1-[1-({3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalen]-3-yl}carbonyl)piperidin-3-yl]piperazin-2-one"", 'Z2440864239', ""1-[1-({3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalen]-3-yl}carbonyl)piperidin-3-yl]piperazin-2-one"", None]"	367.225977	1.5939800000000002	positive	enamdisc	pluskal_enamine_5007_F18_id
QIMHXAOJTFELEH-UHFFFAOYSA-N	QIMHXAOJTFELEH	Cn1ncc2c1CCCC2NC(=O)C1CCCC(C)(C)C1	Cn1ncc2c1CCCC2NC(=O)C1CCCC(C)(C)C1	Z1517182706	['Z1517182706', '3,3-dimethyl-N-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)cyclohexane-1-carboxamide', 'Z1517182706', '3,3-dimethyl-N-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)cyclohexane-1-carboxamide', None]	289.215412	3.0206800000000014	positive	enamdisc	pluskal_enamine_5007_F18_id
BIBVEYTZMJCEQP-UHFFFAOYSA-N	BIBVEYTZMJCEQP	CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21	CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21	Z1522978208	['Z1522978208', 'N-(1-acetyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-chloro-1H-pyrazol-1-yl)propanamide', 'Z1522978208', 'N-(1-acetyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-chloro-1H-pyrazol-1-yl)propanamide', None]	346.119654	2.1053800000000003	both	enamdisc	pluskal_enamine_5007_F18_id
IPMPQKYUOLZJGH-UHFFFAOYSA-N	IPMPQKYUOLZJGH	O=C(CCC1CCNC1)Nc1n[nH]c(-c2cc(F)cc(F)c2)c1	O=C(CCC1CCNC1)Nc1n[nH]c(-c2cc(F)cc(F)c2)c1	N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-3-(pyrrolidin-3-yl)propanamide	['N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-3-(pyrrolidin-3-yl)propanamide']	320.144868	1.92247	both	enamdisc	pluskal_enamine_5007_F18_id
ULKMJAWQNDQJAB-QMMMGPOBSA-N	ULKMJAWQNDQJAB	CCC1(O)CN(C(=O)NC(C(C)C)C(F)(F)F)C1	CCC1(O)CN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C1	AKOS034811445	['AKOS034811445', '3-ethyl-3-hydroxy-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]azetidine-1-carboxamide', 'AKOS034811445', '3-ethyl-3-hydroxy-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]azetidine-1-carboxamide', None]	268.139863	1.7395999999999998	both	enamdisc	pluskal_enamine_5007_F18_id
SMALOOAUTMVSCU-UGSOOPFHSA-N	SMALOOAUTMVSCU	CC(C)c1noc(C23CCCC2CN(CC2(CC(=O)O)CC2)C3)n1	CC(C)c1noc([C@]23CCC[C@H]2CN(CC2(CC(=O)O)CC2)C3)n1	AKOS034814594	['AKOS034814594', 'rac-2-(1-{[(3aR,6aR)-3a-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-octahydrocyclopenta[c]pyrrol-2-yl]methyl}cyclopropyl)acetic acid', 'AKOS034814594', 'rac-2-(1-{[(3aR,6aR)-3a-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-octahydrocyclopenta[c]pyrrol-2-yl]methyl}cyclopropyl)acetic acid', None]	333.205242	2.691980000000001	positive	enamdisc	pluskal_enamine_5007_F18_id
AKAPFHGDRBFYJH-UHFFFAOYSA-N	AKAPFHGDRBFYJH	CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	N-{4-[(phenylsulfonyl)amino]phenyl}acetamide	"['N-{4-[(phenylsulfonyl)amino]phenyl}acetamide' '27022-75-9'
 'N-(4-benzenesulfonamidophenyl)acetamide'
 'N-[4-(benzenesulfonamido)phenyl]acetamide' 'MLS000392035'
 'Oprea1_559317' 'Oprea1_594325' 'CHEMBL1491346' 'SCHEMBL11700730'
 'HMS2685G20' 'AKOS000390692' 'N-(4-(Phenylsulfonamido)phenyl)acetamide'
 'SMR000102555' 'AE-641/02598012' 'Z45611913']"	290.072513	1.5765699999999998	both	enamdisc	pluskal_enamine_5007_F19_id
CQJSQMMGWPAJQY-UHFFFAOYSA-N	CQJSQMMGWPAJQY	CS(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)CNC3=O)c(Br)cc1	CS(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)CNC3=O)c(Br)cc1	Z1118730241	['Z1118730241', '2-bromo-5-methanesulfonyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)benzamide', 'Z1118730241', '2-bromo-5-methanesulfonyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)benzamide', None]	407.97794	1.69555	both	enamdisc	pluskal_enamine_5007_F19_id
WMMGRCOJZLLKCC-UHFFFAOYSA-N	WMMGRCOJZLLKCC	FC(F)Oc1cccc(C2CN(c3c4cc[nH]c4ncn3)CCO2)c1	FC(F)Oc1cccc(C2CN(c3c4cc[nH]c4ncn3)CCO2)c1	Z1527067014	['Z1527067014', '2-[3-(difluoromethoxy)phenyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine', 'Z1527067014', '2-[3-(difluoromethoxy)phenyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine', None]	346.124132	1.81105	positive	enamdisc	pluskal_enamine_5007_F19_id
GYGZVRGXNVZRIY-UHFFFAOYSA-N	GYGZVRGXNVZRIY	CC(NC(=O)C1(c2c(F)cc(F)cc2)CCCC1)c1ncn[nH]1	CC(NC(=O)C1(c2c(F)cc(F)cc2)CCCC1)c1ncn[nH]1	Z1536936827	['Z1536936827', '1-(2,4-difluorophenyl)-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide', 'Z1536936827', '1-(2,4-difluorophenyl)-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide', None]	320.144868	2.662680000000001	both	enamdisc	pluskal_enamine_5007_F19_id
SJQQQLFFJBJPQF-UHFFFAOYSA-N	SJQQQLFFJBJPQF	Cc1nc(-c2c[nH]c(C(=O)NC(C)(C)C(C)(C)O)c2)cs1	Cc1nc(-c2c[nH]c(C(=O)NC(C)(C)C(C)(C)O)c2)cs1	Z1610375546	['Z1610375546', 'N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide', 'Z1610375546', 'N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide', None]	307.135448	2.23648	both	enamdisc	pluskal_enamine_5007_F19_id
VCLWAXIPVGGPMW-UHFFFAOYSA-N	VCLWAXIPVGGPMW	Cc1cc(C(CNC(=O)N2CCOCC2)N2CCOCC2)ccc1	Cc1cc(C(CNC(=O)N2CCOCC2)N2CCOCC2)ccc1	Z402474758	['Z402474758', 'N-[2-(3-methylphenyl)-2-(morpholin-4-yl)ethyl]morpholine-4-carboxamide', 'Z402474758', 'N-[2-(3-methylphenyl)-2-(morpholin-4-yl)ethyl]morpholine-4-carboxamide', None]	333.205242	1.3007000000000004	positive	enamdisc	pluskal_enamine_5007_F19_id
PTPOPPBWXPWPEW-UHFFFAOYSA-N	PTPOPPBWXPWPEW	O=C(NCc1n[nH]nn1)c1noc(COc2c(Cl)cccc2Cl)c1	O=C(NCc1n[nH]nn1)c1noc(COc2c(Cl)cccc2Cl)c1	Z1411230274	['Z1411230274', '5-[(2,6-dichlorophenoxy)methyl]-N-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-1,2-oxazole-3-carboxamide', 'Z1411230274', '5-[(2,6-dichlorophenoxy)methyl]-N-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-1,2-oxazole-3-carboxamide', None]	368.019144	1.37696	both	enamdisc	pluskal_enamine_5007_F19_id
JWSUJVFBUSFQJI-UHFFFAOYSA-N	JWSUJVFBUSFQJI	CCCNC(=O)C1CCN(C(=O)C2CCOC2)CC1	CCCNC(=O)C1CCN(C(=O)C2CCOC2)CC1	Z875431444	['Z875431444', '1-(oxolane-3-carbonyl)-N-propylpiperidine-4-carboxamide', 'Z875431444', '1-(oxolane-3-carbonyl)-N-propylpiperidine-4-carboxamide', None]	268.178693	0.7876999999999998	positive	enamdisc	pluskal_enamine_5007_F19_id
TVDMHEFNXAINCD-UHFFFAOYSA-N	TVDMHEFNXAINCD	CCC1COCCN1C(=O)c1ccc(C(=O)O)s1	CCC1COCCN1C(=O)c1ccc(C(=O)O)s1	AKOS009627984	"['AKOS009627984' 'Z440616662'
 '5-(3-ethylmorpholine-4-carbonyl)thiophene-2-carboxylic acid']"	269.072179	1.5878799999999995	both	enamdisc	pluskal_enamine_5007_F20_id
NZCIONSHJHDGFO-UHFFFAOYSA-N	NZCIONSHJHDGFO	Cc1c(NC(=O)c2cncc(-c3cc4c(cc3)OCC4)c2)c(O)ccc1	Cc1c(NC(=O)c2cncc(-c3cc4c(cc3)OCC4)c2)c(O)ccc1	Z1619958639	['Z1619958639', '5-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-6-methylphenyl)pyridine-3-carboxamide', 'Z1619958639', '5-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-6-methylphenyl)pyridine-3-carboxamide', None]	346.131742	2.1002399999999994	both	enamdisc	pluskal_enamine_5007_F20_id
MMNWKXDYLDSQPZ-UHFFFAOYSA-N	MMNWKXDYLDSQPZ	CN(C)c1cccc(CNC(=O)NC2CCN(C(C)(C)C)CC2)n1	CN(C)c1cccc(CNC(=O)NC2CCN(C(C)(C)C)CC2)n1	Z1514339420	['Z1514339420', '1-(1-tert-butylpiperidin-4-yl)-3-{[6-(dimethylamino)pyridin-2-yl]methyl}urea', 'Z1514339420', '1-(1-tert-butylpiperidin-4-yl)-3-{[6-(dimethylamino)pyridin-2-yl]methyl}urea', None]	333.252861	1.7743799999999998	positive	enamdisc	pluskal_enamine_5007_F20_id
YTHSDGLNDXPJAJ-UHFFFAOYSA-N	YTHSDGLNDXPJAJ	O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1	O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1	Z993850046	['Z993850046', '3-{4-[5-(4-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl}pyridazine', 'Z993850046', '3-{4-[5-(4-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl}pyridazine', None]	368.11071	2.4912600000000005	positive	enamdisc	pluskal_enamine_5007_F20_id
VKTUYKNUMUATJO-LERXQTSPSA-N	VKTUYKNUMUATJO	CCOc1ccccc1CNC(=O)C1CC(C)C(C(=O)O)O1	CCOc1ccccc1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1	rac-(2R,3R,5R)-5-{[(2-ethoxyphenyl)methyl]carbamoyl}-3-methyloxolane-2-carboxylic acid	['rac-(2R,3R,5R)-5-{[(2-ethoxyphenyl)methyl]carbamoyl}-3-methyloxolane-2-carboxylic acid']	307.141973	1.06258	both	enamdisc	pluskal_enamine_5007_F20_id
RXCXPPZCFMHNPZ-UHFFFAOYSA-N	RXCXPPZCFMHNPZ	O=C(Nc1c(-c2ccccn2)[nH]nc1)c1nn(-c2ccc(Br)cc2)cc1	O=C(Nc1c(-c2ccccn2)[nH]nc1)c1nn(-c2ccc(Br)cc2)cc1	1-(4-bromophenyl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide	['1-(4-bromophenyl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide']	408.033421	2.666850000000001	positive	enamdisc	pluskal_enamine_5007_F20_id
FVEYYFFPPZBLPB-UHFFFAOYSA-N	FVEYYFFPPZBLPB	CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1	CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1	AKOS033131984	['AKOS033131984', 'Z1171642473', '2-(2,4-dioxoimidazolidin-1-yl)-N-(4-acetamidophenyl)acetamide', 'AKOS033131984', '2-(2,4-dioxoimidazolidin-1-yl)-N-(4-acetamidophenyl)acetamide', None]	290.101505	-0.6259199999999998	both	enamdisc	pluskal_enamine_5007_F20_id
DRXRIPYBFKRZPI-UHFFFAOYSA-N	DRXRIPYBFKRZPI	Cn1cc(C(=O)N2CCC(Cc3cc(F)c(F)cc3)CC2)nn1	Cn1cc(C(=O)N2CCC(Cc3cc(F)c(F)cc3)CC2)nn1	Z2146745579	['Z2146745579', '4-[(3,4-difluorophenyl)methyl]-1-(1-methyl-1H-1,2,3-triazole-4-carbonyl)piperidine', 'Z2146745579', '4-[(3,4-difluorophenyl)methyl]-1-(1-methyl-1H-1,2,3-triazole-4-carbonyl)piperidine', None]	320.144868	2.07878	positive	enamdisc	pluskal_enamine_5007_F20_id
MZONODQDUCGVJS-UHFFFAOYSA-N	MZONODQDUCGVJS	NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1	NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1	AKOS033241423	['AKOS033241423', 'Z1303581450', 'N2-{[4-(trifluoromethyl)cyclohexyl]methyl}thiophene-2,5-dicarboxamide', 'AKOS033241423', 'N2-{[4-(trifluoromethyl)cyclohexyl]methyl}thiophene-2,5-dicarboxamide', None]	334.096283	2.8360800000000017	both	enamdisc	pluskal_enamine_5007_F21_id
JZLKEBQYUVDBTP-UHFFFAOYSA-N	JZLKEBQYUVDBTP	CCOC1CCCN(S(=O)(=O)c2c(NCCO)ccc(F)c2)C1	CCOC1CCCN(S(=O)(=O)c2c(NCCO)ccc(F)c2)C1	AKOS034142221	['AKOS034142221', '2-({2-[(3-ethoxypiperidin-1-yl)sulfonyl]-4-fluorophenyl}amino)ethan-1-ol', 'AKOS034142221', '2-({2-[(3-ethoxypiperidin-1-yl)sulfonyl]-4-fluorophenyl}amino)ethan-1-ol', None]	346.136256	0.9308800000000002	both	enamdisc	pluskal_enamine_5007_F21_id
WYQQUZKGFKAOJH-UHFFFAOYSA-N	WYQQUZKGFKAOJH	Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1	Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1	AKOS015298397	"['AKOS015298397' 'Z1269640226'
 'N-(2,6-dioxopiperidin-3-yl)-3-(4-methylphenoxy)propanamide']"	290.126657	0.1681999999999999	both	enamdisc	pluskal_enamine_5007_F21_id
LOKLECVIIUTMSI-UHFFFAOYSA-N	LOKLECVIIUTMSI	CC1CN(Cc2nn(-c3c(F)cccc3F)cc2)CC(=O)N1C	CC1CN(Cc2nn(-c3c(F)cccc3F)cc2)CC(=O)N1C	Z2002901729	['Z2002901729', '4-{[1-(2,6-difluorophenyl)-1H-pyrazol-3-yl]methyl}-1,6-dimethylpiperazin-2-one', 'Z2002901729', '4-{[1-(2,6-difluorophenyl)-1H-pyrazol-3-yl]methyl}-1,6-dimethylpiperazin-2-one', None]	320.144868	1.56828	positive	enamdisc	pluskal_enamine_5007_F21_id
FTUWWGZZKZHOMX-UHFFFAOYSA-N	FTUWWGZZKZHOMX	Fc1cccc2c1CN(c1c3cn[nH]c3ncn1)CC2	Fc1cccc2c1CN(c1c3cn[nH]c3ncn1)CC2	8-fluoro-2-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline	['8-fluoro-2-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline']	269.107674	1.13625	positive	enamdisc	pluskal_enamine_5007_F21_id
DDSAAYHFYHQWMB-UHFFFAOYSA-N	DDSAAYHFYHQWMB	O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1	O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1	Z2231654034	['Z2231654034', '3-benzyl-4-(2-{imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-1,4-diazepan-2-one', 'Z2231654034', '3-benzyl-4-(2-{imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-1,4-diazepan-2-one', None]	368.130697	1.5744699999999994	both	enamdisc	pluskal_enamine_5007_F21_id
IVFHTDWQFJLJHJ-UHFFFAOYSA-N	IVFHTDWQFJLJHJ	CNC(=O)CN1CCCN(c2nccc(C)c2[N+](=O)[O-])CC1	CNC(=O)CN1CCCN(c2nccc(C)c2[N+](=O)[O-])CC1	AKOS033287753	['AKOS033287753', 'Z1359563482', 'N-methyl-2-[4-(4-methyl-3-nitropyridin-2-yl)-1,4-diazepan-1-yl]acetamide', 'AKOS033287753', 'N-methyl-2-[4-(4-methyl-3-nitropyridin-2-yl)-1,4-diazepan-1-yl]acetamide', None]	307.16444	-0.2596099999999992	positive	enamdisc	pluskal_enamine_5007_F21_id
MBMBBQATSJHUSM-UHFFFAOYSA-N	MBMBBQATSJHUSM	Cc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3n[nH]c4ccccc34)no2)cc1	Cc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3n[nH]c4ccccc34)no2)cc1	Z2158373142	['Z2158373142', '3-{5-[1-(4-methylbenzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-1H-indazole', 'Z2158373142', '3-{5-[1-(4-methylbenzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-1H-indazole', None]	409.12086	2.421250000000001	both	enamdisc	pluskal_enamine_5007_F21_id
IFQPJXMZBYARCI-UHFFFAOYSA-N	IFQPJXMZBYARCI	Cc1nn(Cc2ccc(F)cc2)c2c1cc(C(=O)NCCc1c[nH]c(=O)cc1)s2	Cc1nn(Cc2ccc(F)cc2)c2c1cc(C(=O)NCCc1c[nH]c(=O)cc1)s2	Z2226571803	['Z2226571803', '1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(6-oxo-1,6-dihydropyridin-3-yl)ethyl]-1H-thieno[2,3-c]pyrazole-5-carboxamide', 'Z2226571803', '1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(6-oxo-1,6-dihydropyridin-3-yl)ethyl]-1H-thieno[2,3-c]pyrazole-5-carboxamide', None]	410.121275	3.5070500000000013	both	enamdisc	pluskal_enamine_5007_F22_id
ZEPZULGAXBNPBP-UHFFFAOYSA-N	ZEPZULGAXBNPBP	COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O	COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O	Z729043292	['Z729043292', '1-(2-methoxyethyl)-6-oxo-N-{1-[3-(trifluoromethyl)phenyl]ethyl}-1,6-dihydropyridine-3-carboxamide', 'Z729043292', '1-(2-methoxyethyl)-6-oxo-N-{1-[3-(trifluoromethyl)phenyl]ethyl}-1,6-dihydropyridine-3-carboxamide', None]	368.134777	3.740260000000003	both	enamdisc	pluskal_enamine_5007_F22_id
PQGIBNAGULNSSU-UHFFFAOYSA-N	PQGIBNAGULNSSU	COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1	COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1	AKOS015297793	['AKOS015297793', 'Z1269640133', 'N-(2,6-dioxopiperidin-3-yl)-3-(3-methoxyphenyl)propanamide', 'AKOS015297793', 'N-(2,6-dioxopiperidin-3-yl)-3-(3-methoxyphenyl)propanamide', None]	290.126657	0.0320800000000001	both	enamdisc	pluskal_enamine_5007_F22_id
XKPIANJDTGILRJ-UHFFFAOYSA-N	XKPIANJDTGILRJ	CS(=O)(=O)C1CCN(C(=O)Cn2cc(-c3ccccc3)nn2)C1	CS(=O)(=O)C1CCN(C(=O)Cn2cc(-c3ccccc3)nn2)C1	Z2004646459	['Z2004646459', '1-(3-methanesulfonylpyrrolidin-1-yl)-2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethan-1-one', 'Z2004646459', '1-(3-methanesulfonylpyrrolidin-1-yl)-2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethan-1-one', None]	334.109961	0.2105799999999997	both	enamdisc	pluskal_enamine_5007_F22_id
JRQYQUVQBMJNAM-UHFFFAOYSA-N	JRQYQUVQBMJNAM	O=C(CN1CCc2c(nc[nH]2)C12CCOCC2)NCc1cccs1	O=C(CN1CCc2c(nc[nH]2)C12CCOCC2)NCc1cccs1	Z2951209134	"['Z2951209134', ""2-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxan]-5-yl}-N-[(thiophen-2-yl)methyl]acetamide"", 'Z2951209134', ""2-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxan]-5-yl}-N-[(thiophen-2-yl)methyl]acetamide"", None]"	346.146347	1.48727	both	enamdisc	pluskal_enamine_5007_F22_id
RMBBFVNXODGTGH-UHFFFAOYSA-N	RMBBFVNXODGTGH	CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1	CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1	AKOS034745840	['AKOS034745840', 'Z968533778', 'N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-methylpyrrolidine-2-carboxamide', 'AKOS034745840', 'N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-methylpyrrolidine-2-carboxamide', None]	320.163711	2.07355	both	enamdisc	pluskal_enamine_5007_F22_id
GVNIIVGYVWKXFX-UHFFFAOYSA-N	GVNIIVGYVWKXFX	Cc1cc2c(cc1)[nH]c(C(=O)NCc1noc(C)c1)c2	Cc1cc2c(cc1)[nH]c(C(=O)NCc1noc(C)c1)c2	AKOS034620167	['AKOS034620167', 'Z828483166', '5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-indole-2-carboxamide', 'AKOS034620167', '5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-indole-2-carboxamide', None]	269.116427	2.05548	both	enamdisc	pluskal_enamine_5007_F22_id
PTGILRXFCPJGJB-UHFFFAOYSA-N	PTGILRXFCPJGJB	COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1	COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1	Z1531373373	['Z1531373373', '(1-Cyclopentylpyrazol-3-yl)-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone', '1-(1-cyclopentyl-1H-pyrazole-3-carbonyl)-4-(methoxymethyl)piperidin-4-ol', 'Z1531373373', '1-(1-cyclopentyl-1H-pyrazole-3-carbonyl)-4-(methoxymethyl)piperidin-4-ol', None]	307.189592	1.5569899999999994	positive	enamdisc	pluskal_enamine_5007_F22_id
CIRBOJAYBGZLFM-UHFFFAOYSA-N	CIRBOJAYBGZLFM	CN(CC1CCCO1)C(=O)C1CCN(C(=O)c2cocc2)CC1	CN(CC1CCCO1)C(=O)C1CCN(C(=O)c2cocc2)CC1	AKOS034584459	['AKOS034584459', 'Z781516166', '1-(furan-3-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide', '1-(furan-3-carbonyl)-N-methyl-N-[(oxolan-2-yl)methyl]piperidine-4-carboxamide', 'AKOS034584459', '1-(furan-3-carbonyl)-N-methyl-N-[(oxolan-2-yl)methyl]piperidine-4-carboxamide', None]	320.173607	1.7144899999999996	positive	enamdisc	pluskal_enamine_5007_G3_id
DATQCDODPBJFBL-UHFFFAOYSA-N	DATQCDODPBJFBL	C=CCCS(=O)(=O)N1CCCc2c(cnn2C)C1	C=CCCS(=O)(=O)N1CCCc2c(cnn2C)C1	5-(but-3-ene-1-sulfonyl)-1-methyl-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepine	['5-(but-3-ene-1-sulfonyl)-1-methyl-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepine']	269.119798	0.9647799999999996	positive	enamdisc	pluskal_enamine_5007_G3_id
FHMYOQLAKBWHDU-UHFFFAOYSA-N	FHMYOQLAKBWHDU	CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1noc(C)n1	CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1noc(C)n1	AKOS034084441	"['AKOS034084441' 'Z2936913892'
 'N-[(4-cyanophenyl)methyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-propylmethanesulfonamide']"	334.109961	1.77286	missing	enamdisc	pluskal_enamine_5007_G3_id
KLNUNSLRQLQJEQ-UHFFFAOYSA-N	KLNUNSLRQLQJEQ	CCc1nn(C)cc1NC(=O)C1CCN(C(=O)N(C)C)CC1	CCc1nn(C)cc1NC(=O)C1CCN(C(=O)N(C)C)CC1	Z1585081899	['Z1585081899', '4-N-(3-ethyl-1-methylpyrazol-4-yl)-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide', 'N4-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide', 'Z1585081899', 'N4-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide', None]	307.200825	0.8792800000000001	positive	enamdisc	pluskal_enamine_5007_G3_id
HGRZJPNBQQWSAA-UHFFFAOYSA-N	HGRZJPNBQQWSAA	O=C(O)c1cn(C2CCN(C(=O)C3CC=CCC3)C2)nn1	O=C(O)c1cn(C2CCN(C(=O)C3CC=CCC3)C2)nn1	Z2386802142	['Z2386802142', '1-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', 'Z2386802142', '1-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', None]	290.13789	1.0512899999999998	both	enamdisc	pluskal_enamine_5007_G3_id
ZPEOOMXCEKFBSK-GASCZTMLSA-N	ZPEOOMXCEKFBSK	CN1CC2CN(c3c4cnn(Cc5cc(Cl)ccc5)c4ncn3)CC2C1	CN1C[C@@H]2CN(c3c4cnn(Cc5cc(Cl)ccc5)c4ncn3)C[C@@H]2C1	Z3392015213	['Z3392015213', '(3aR,6aS)-2-{1-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole', 'Z3392015213', '(3aR,6aS)-2-{1-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole', None]	368.151622	1.66206	positive	enamdisc	pluskal_enamine_5007_G3_id
HJMIBADLAUSDLP-UHFFFAOYSA-N	HJMIBADLAUSDLP	CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1	CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1	Z1305861747	['Z1305861747', '1-{[4-(4-ethoxyphenyl)oxan-4-yl]methyl}-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea', 'Z1305861747', '1-{[4-(4-ethoxyphenyl)oxan-4-yl]methyl}-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea', None]	410.220557	2.7368500000000004	both	enamdisc	pluskal_enamine_5007_G3_id
DPESAJWGKNFWAT-HONMWMINSA-N	DPESAJWGKNFWAT	CC(C)C(NC(=O)NC1c2ccccc2OCC1CO)C(F)(F)F	CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F	1-[(3RS,4RS)-3-(hydroxymethyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]urea	['1-[(3RS,4RS)-3-(hydroxymethyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]urea']	346.150427	2.09758	both	enamdisc	pluskal_enamine_5007_G3_id
RWYDTHYBNUKZBD-UHFFFAOYSA-N	RWYDTHYBNUKZBD	CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1	CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1	AKOS033328765	['AKOS033328765', 'N-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', 'AKOS033328765', 'N-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', None]	307.200825	0.9676800000000004	both	enamdisc	pluskal_enamine_5007_G4_id
XCKVACPRUASKQX-UHFFFAOYSA-N	XCKVACPRUASKQX	CCC(C#N)(CC)c1nc(Cc2cc(S(N)(=O)=O)ccc2)no1	CCC(C#N)(CC)c1nc(Cc2cc(S(N)(=O)=O)ccc2)no1	AKOS034083112	['AKOS034083112', 'Z2936883567', '3-[[5-(3-Cyanopentan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide', '3-{[5-(1-cyano-1-ethylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzene-1-sulfonamide', 'AKOS034083112', '3-{[5-(1-cyano-1-ethylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzene-1-sulfonamide', None]	334.109961	1.6170400000000005	both	enamdisc	pluskal_enamine_5007_G4_id
UYVYTLOLTBSODS-UHFFFAOYSA-N	UYVYTLOLTBSODS	CN(C)C(=O)c1c(N2CCC(c3ncc(-c4cc(F)c(F)cc4)[nH]3)CC2)nccc1	CN(C)C(=O)c1c(N2CCC(c3ncc(-c4cc(F)c(F)cc4)[nH]3)CC2)nccc1	Z1587219055	['Z1587219055', '2-{4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide', 'Z1587219055', '2-{4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide', None]	411.187067	2.965650000000002	both	enamdisc	pluskal_enamine_5007_G4_id
MFEVYFFVWBNUTK-UHFFFAOYSA-N	MFEVYFFVWBNUTK	Clc1cnc2nc(NC3CCN(CC4CCOC4)CC3)ccc2c1	Clc1cnc2nc(NC3CCN(CC4CCOC4)CC3)ccc2c1	6-chloro-N-{1-[(oxolan-3-yl)methyl]piperidin-4-yl}-1,8-naphthyridin-2-amine	['6-chloro-N-{1-[(oxolan-3-yl)methyl]piperidin-4-yl}-1,8-naphthyridin-2-amine']	346.156039	2.3869700000000007	positive	enamdisc	pluskal_enamine_5007_G4_id
MTQIHGFKZYJLPW-UHFFFAOYSA-N	MTQIHGFKZYJLPW	CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1	CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1	Z1127075546	['Z1127075546', 'N-ethyl-2-[4-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide', 'Z1127075546', 'N-ethyl-2-[4-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide', None]	320.184841	0.5144800000000009	positive	enamdisc	pluskal_enamine_5007_G4_id
HKPKXRZPVRSSFR-NPPUSCPJSA-N	HKPKXRZPVRSSFR	COC1CC(C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1	CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1	AKOS034806636	"['AKOS034806636' 'Z2055193929'
 '(2S,4S)-4-methoxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-2-carboxamide']"	269.137556	-1.4340999999999984	positive	enamdisc	pluskal_enamine_5007_G4_id
BDKGAHWOLSMIMR-UHFFFAOYSA-N	BDKGAHWOLSMIMR	CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1	CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1	Z1241762439	['Z1241762439', 'N-ethyl-4-(4-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxamide', 'Z1241762439', 'N-ethyl-4-(4-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxamide', None]	290.154289	2.12777	both	enamdisc	pluskal_enamine_5007_G4_id
VAIKOZUGVGBTDP-UHFFFAOYSA-N	VAIKOZUGVGBTDP	O=C1CCCc2c(ccc(C(=O)N3CCOC(c4ccc(F)cc4)C3)c2)N1	O=C1CCCc2c(ccc(C(=O)N3CCOC(c4ccc(F)cc4)C3)c2)N1	Z383298278	['Z383298278', '7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', 'Z383298278', '7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', None]	368.153621	2.7694600000000005	positive	enamdisc	pluskal_enamine_5007_G4_id
QZLAIRNISYDJAK-UHFFFAOYSA-N	QZLAIRNISYDJAK	COc1ccccc1C1(CNC(=O)N2CCOCC2)CC1	COc1ccccc1C1(CNC(=O)N2CCOCC2)CC1	Z979679038	['Z979679038', 'N-{[1-(2-methoxyphenyl)cyclopropyl]methyl}morpholine-4-carboxamide', 'Z979679038', 'N-{[1-(2-methoxyphenyl)cyclopropyl]methyl}morpholine-4-carboxamide', None]	290.163043	1.2514799999999997	positive	enamdisc	pluskal_enamine_5007_G5_id
OSIBDBCJAXJGNN-KBPBESRZSA-N	OSIBDBCJAXJGNN	Cc1ccc(NC(=O)C2CC2c2cncn2C)cc1C	Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C	rac-(1R,2R)-N-(3,4-dimethylphenyl)-2-(1-methyl-1H-imidazol-5-yl)cyclopropane-1-carboxamide	['rac-(1R,2R)-N-(3,4-dimethylphenyl)-2-(1-methyl-1H-imidazol-5-yl)cyclopropane-1-carboxamide']	269.152812	2.2344	both	enamdisc	pluskal_enamine_5007_G5_id
DKXIQBUNGNVJPZ-UHFFFAOYSA-N	DKXIQBUNGNVJPZ	COCCN1CCCN(C(=O)C(C)c2cc(OC)ccc2)CC1	COCCN1CCCN(C(=O)C(C)c2cc(OC)ccc2)CC1	AKOS034592884	"['AKOS034592884' 'Z803841292'
 '1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)propan-1-one']"	320.209993	1.4622799999999996	positive	enamdisc	pluskal_enamine_5007_G5_id
XJYXDMSXJVQWTN-NRFANRHFSA-N	XJYXDMSXJVQWTN	Cc1nc2nccc(C(=O)N3CCc4ccccc4C3c3ccccc3)c2[nH]1	Cc1nc2nccc(C(=O)N3CCc4ccccc4[C@@H]3c3ccccc3)c2[nH]1	Z2232118042	['Z2232118042', '(1S)-2-{2-methyl-3H-imidazo[4,5-b]pyridine-7-carbonyl}-1-phenyl-1,2,3,4-tetrahydroisoquinoline', 'Z2232118042', '(1S)-2-{2-methyl-3H-imidazo[4,5-b]pyridine-7-carbonyl}-1-phenyl-1,2,3,4-tetrahydroisoquinoline', None]	368.163711	3.352250000000001	both	enamdisc	pluskal_enamine_5007_G5_id
WXUHNCBLYCKILM-UHFFFAOYSA-N	WXUHNCBLYCKILM	Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1	Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1	Z953543500	['Z953543500', '2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-[(4-methylmorpholin-2-yl)methyl]benzamide', 'Z953543500', '2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-[(4-methylmorpholin-2-yl)methyl]benzamide', None]	346.164105	0.3908800000000005	positive	enamdisc	pluskal_enamine_5007_G5_id
INTYKMAFKSPMAZ-UHFFFAOYSA-N	INTYKMAFKSPMAZ	Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC3(CCN(C)CC3)C2)n1	Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC3(CCN(C)CC3)C2)n1	Z1989897743	['Z1989897743', 'N-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-{9-methyl-2,9-diazaspiro[5.5]undecan-2-yl}acetamide', 'Z1989897743', 'N-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-{9-methyl-2,9-diazaspiro[5.5]undecan-2-yl}acetamide', None]	411.274659	1.5991100000000005	positive	enamdisc	pluskal_enamine_5007_G5_id
HMCCGQPJZOXYGJ-UHFFFAOYSA-N	HMCCGQPJZOXYGJ	CNS(=O)(=O)C1CCN(C(=O)c2cc3c(C=CCC3)cc2)CC1	CNS(=O)(=O)C1CCN(C(=O)c2cc3c(C=CCC3)cc2)CC1	Z2044509151	['Z2044509151', '1-(7,8-dihydronaphthalene-2-carbonyl)-N-methylpiperidine-4-sulfonamide', 'Z2044509151', '1-(7,8-dihydronaphthalene-2-carbonyl)-N-methylpiperidine-4-sulfonamide', None]	334.135114	1.63567	both	enamdisc	pluskal_enamine_5007_G5_id
BHYRULOTBKGXQP-UHFFFAOYSA-N	BHYRULOTBKGXQP	CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23	CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23	Z3305558976	['Z3305558976', '15-methyl-2-oxa-11lambda6-thia-15,17-diazatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7-triene-11,11,16-trione', 'Z3305558976', '15-methyl-2-oxa-11lambda6-thia-15,17-diazatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7-triene-11,11,16-trione', None]	308.083078	0.53148	both	enamdisc	pluskal_enamine_5007_G5_id
JWUPTHLDNNTDEL-UHFFFAOYSA-N	JWUPTHLDNNTDEL	c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1	c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1	Z2968939643	['Z2968939643', 'N-[[1-(tetrazolo[1,5-a]quinoxalin-4-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine', 'N-[(1-{[1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-yl}pyrrolidin-3-yl)methyl]pyridin-2-amine', 'Z2968939643', 'N-[(1-{[1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-yl}pyrrolidin-3-yl)methyl]pyridin-2-amine', None]	346.165443	0.6020499999999998	positive	enamdisc	pluskal_enamine_5007_G6_id
POYAZMGTNVZWRC-UHFFFAOYSA-N	POYAZMGTNVZWRC	O=C(NC(c1ccccc1)c1n[nH]nn1)c1nn(-c2c(Cl)cc(Cl)cc2)cc1	O=C(NC(c1ccccc1)c1n[nH]nn1)c1nn(-c2c(Cl)cc(Cl)cc2)cc1	Z1581946050	['Z1581946050', '1-(2,4-dichlorophenyl)-N-[phenyl(1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-3-carboxamide', 'Z1581946050', '1-(2,4-dichlorophenyl)-N-[phenyl(1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-3-carboxamide', None]	413.055863	2.857460000000001	both	enamdisc	pluskal_enamine_5007_G6_id
UUPVEITWWBFFIP-UHFFFAOYSA-N	UUPVEITWWBFFIP	O=C(c1cccn1Cc1ccccc1)N1CCNCC1	O=C(c1cccn1Cc1ccccc1)N1CCNCC1	AKOS009221680	['AKOS009221680', '(1-benzylpyrrol-2-yl)-piperazin-1-ylmethanone', 'Z336030122', '1-(1-benzyl-1H-pyrrole-2-carbonyl)piperazine', 'AKOS009221680', '1-(1-benzyl-1H-pyrrole-2-carbonyl)piperazine', None]	269.152812	1.47238	positive	enamdisc	pluskal_enamine_5007_G6_id
UGCZWUUSKSHBLB-UHFFFAOYSA-N	UGCZWUUSKSHBLB	CC(C(=O)N1CCCN(CC(=O)O)CC1)c1ccccc1	CC(C(=O)N1CCCN(CC(=O)O)CC1)c1ccccc1	Z1947438611	['Z1947438611', '2-[4-(2-phenylpropanoyl)-1,4-diazepan-1-yl]acetic acid', 'Z1947438611', '2-[4-(2-phenylpropanoyl)-1,4-diazepan-1-yl]acetic acid', None]	290.163043	1.3542899999999998	positive	enamdisc	pluskal_enamine_5007_G6_id
JUJRACQIHIKJPF-UHFFFAOYSA-N	JUJRACQIHIKJPF	CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1	CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1	Z838834546	['Z838834546', 'N-(4-chloro-3-acetamidophenyl)-2-(2-phenyl-2H-1,2,3-triazol-4-yl)acetamide', 'Z838834546', 'N-(4-chloro-3-acetamidophenyl)-2-(2-phenyl-2H-1,2,3-triazol-4-yl)acetamide', None]	369.099252	2.05436	both	enamdisc	pluskal_enamine_5007_G6_id
KZOQRJLZUPVAMQ-JTQLQIEISA-N	KZOQRJLZUPVAMQ	CC(C(=O)O)N(C)S(=O)(=O)Cc1c2ncccc2ccc1	C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1c2ncccc2ccc1	Z2112531744	['Z2112531744', '(2S)-2-[N-methyl(quinolin-8-yl)methanesulfonamido]propanoic acid', 'Z2112531744', '(2S)-2-[N-methyl(quinolin-8-yl)methanesulfonamido]propanoic acid', None]	308.083078	0.98637	both	enamdisc	pluskal_enamine_5007_G6_id
PBSUKNNAYDOFOR-KIYNQFGBSA-N	PBSUKNNAYDOFOR	CC(C)C(NC(=O)N1CCOC(c2ccnn2C)C1)C(F)(F)F	CC(C)[C@H](NC(=O)N1CCOC(c2ccnn2C)C1)C(F)(F)F	Z2951051545	['Z2951051545', '2-(2-methylpyrazol-3-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]morpholine-4-carboxamide', '2-(1-methyl-1H-pyrazol-5-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]morpholine-4-carboxamide', 'Z2951051545', '2-(1-methyl-1H-pyrazol-5-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]morpholine-4-carboxamide', None]	334.161661	2.03519	both	enamdisc	pluskal_enamine_5007_G6_id
CDJIRCXSFAACDZ-UHFFFAOYSA-N	CDJIRCXSFAACDZ	O=C(Cc1nc(C2CCOCC2)n[nH]1)NCCCC1CCCC1	O=C(Cc1nc(C2CCOCC2)n[nH]1)NCCCC1CCCC1	AKOS034061372	['AKOS034061372', 'Z2863938303', 'N-(3-cyclopentylpropyl)-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide', 'N-(3-cyclopentylpropyl)-2-[5-(oxan-4-yl)-4H-1,2,4-triazol-3-yl]acetamide', 'AKOS034061372', 'N-(3-cyclopentylpropyl)-2-[5-(oxan-4-yl)-4H-1,2,4-triazol-3-yl]acetamide', None]	320.221226	2.21838	both	enamdisc	pluskal_enamine_5007_G6_id
PKZKLXRFBPVMSS-UHFFFAOYSA-N	PKZKLXRFBPVMSS	CN1CCN(C(=O)Cc2c3cccnc3ccc2)CC1	CN1CCN(C(=O)Cc2c3cccnc3ccc2)CC1	Z2795683515	['Z2795683515', '1-(4-methylpiperazin-1-yl)-2-(quinolin-5-yl)ethan-1-one', 'Z2795683515', '1-(4-methylpiperazin-1-yl)-2-(quinolin-5-yl)ethan-1-one', None]	269.152812	1.0681699999999996	positive	enamdisc	pluskal_enamine_5007_G7_id
ZTXOKMVKPQQTJF-UHFFFAOYSA-N	ZTXOKMVKPQQTJF	O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1	O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1	Z411650456	['Z411650456', 'N-{5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl}morpholine-4-carboxamide', 'Z411650456', 'N-{5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl}morpholine-4-carboxamide', None]	321.094726	2.24707	both	enamdisc	pluskal_enamine_5007_G7_id
BUNKFHYMBWIWFU-UHFFFAOYSA-N	BUNKFHYMBWIWFU	c1cc(-c2noc(CN3CCN(Cc4nc(-c5cscc5)no4)CC3)n2)cs1	c1cc(-c2noc(CN3CCN(Cc4nc(-c5cscc5)no4)CC3)n2)cs1	Z103723222	['Z103723222', '1,4-bis({[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl})piperazine', 'Z103723222', '1,4-bis({[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl})piperazine', None]	414.093266	2.35794	positive	enamdisc	pluskal_enamine_5007_G7_id
IQMNPUAYBRJAQX-UHFFFAOYSA-N	IQMNPUAYBRJAQX	CC1(c2ccccc2)CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1	CC1(c2ccccc2)CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1	Z1506094781	['Z1506094781', '4-methyl-4-phenyl-1-[4-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine', 'Z1506094781', '4-methyl-4-phenyl-1-[4-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine', None]	346.179361	3.161770000000001	positive	enamdisc	pluskal_enamine_5007_G7_id
KCYBWNUQECNXIC-UHFFFAOYSA-N	KCYBWNUQECNXIC	N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1	N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1	AKOS033714985	"['AKOS033714985', ""4-(3-{2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidin]-1'-yl}propyl)oxane-4-carbonitrile"", 'AKOS033714985', ""4-(3-{2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidin]-1'-yl}propyl)oxane-4-carbonitrile"", None]"	369.168856	1.7996600000000005	both	enamdisc	pluskal_enamine_5007_G7_id
HGBNHWGVLOPQJS-UHFFFAOYSA-N	HGBNHWGVLOPQJS	O=C(NC1CCOC1)c1cc(-c2ccco2)nc2ccccc12	O=C(NC1CCOC1)c1cc(-c2ccco2)nc2ccccc12	Z1500751457	['Z1500751457', '2-(furan-2-yl)-N-(oxolan-3-yl)quinoline-4-carboxamide', 'Z1500751457', '2-(furan-2-yl)-N-(oxolan-3-yl)quinoline-4-carboxamide', None]	308.116092	2.1503500000000004	positive	enamdisc	pluskal_enamine_5007_G7_id
JQCHIAUDWFSAFX-UHFFFAOYSA-N	JQCHIAUDWFSAFX	Cc1cc(C(=O)NCC(=O)NC2CCCCC2)c(O)cc1	Cc1cc(C(=O)NCC(=O)NC2CCCCC2)c(O)cc1	Z941339852	['Z941339852', 'N-cyclohexyl-2-[(2-hydroxy-5-methylphenyl)formamido]acetamide', 'Z941339852', 'N-cyclohexyl-2-[(2-hydroxy-5-methylphenyl)formamido]acetamide', None]	290.163043	1.3074899999999996	both	enamdisc	pluskal_enamine_5007_G7_id
WKEKNTKEAQELCL-UHFFFAOYSA-N	WKEKNTKEAQELCL	Cc1cc(CC(C)NC(=O)N2CCC(O)(C(F)(F)F)CC2)n[nH]1	Cc1cc(CC(C)NC(=O)N2CCC(O)(C(F)(F)F)CC2)n[nH]1	Z1590279160	['Z1590279160', '4-hydroxy-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide', 'Z1590279160', '4-hydroxy-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide', None]	334.161661	1.6385	both	enamdisc	pluskal_enamine_5007_G7_id
PBDQYBAFYGBHEX-UHFFFAOYSA-N	PBDQYBAFYGBHEX	O=C(c1cn(-c2ccccc2Cl)nn1)N1CCC(C(O)c2ccc(F)cc2)CC1	O=C(c1cn(-c2ccccc2Cl)nn1)N1CCC(C(O)c2ccc(F)cc2)CC1	Z1156336732	['Z1156336732', '{1-[1-(2-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(4-fluorophenyl)methanol', 'Z1156336732', '{1-[1-(2-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(4-fluorophenyl)methanol', None]	414.125882	3.3461700000000016	positive	enamdisc	pluskal_enamine_5007_G8_id
ZDUQRXVZIMTHII-KSSFIOAISA-N	ZDUQRXVZIMTHII	O=C(NCC12CCCC1CN(c1nn3nnnc3cc1)C2)C1=CCOCC1	O=C(NC[C@]12CCC[C@H]1CN(c1nn3nnnc3cc1)C2)C1=CCOCC1	Z4052028329	['Z4052028329', 'rac-N-{[(3aR,6aS)-2-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methyl}-3,6-dihydro-2H-pyran-4-carboxamide', 'Z4052028329', 'rac-N-{[(3aR,6aS)-2-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methyl}-3,6-dihydro-2H-pyran-4-carboxamide', None]	369.191323	-0.0061199999999994	both	enamdisc	pluskal_enamine_5007_G8_id
MCSYDYPOQVOTKS-UHFFFAOYSA-N	MCSYDYPOQVOTKS	Cc1nc(NC(=O)c2c(F)cc(C#N)cc2)nn1-c1ccccc1	Cc1nc(NC(=O)c2c(F)cc(C#N)cc2)nn1-c1ccccc1	Z4142311179	['Z4142311179', '4-cyano-2-fluoro-N-(5-methyl-1-phenyl-1H-1,2,4-triazol-3-yl)benzamide', 'Z4142311179', '4-cyano-2-fluoro-N-(5-methyl-1-phenyl-1H-1,2,4-triazol-3-yl)benzamide', None]	321.102588	2.10405	both	enamdisc	pluskal_enamine_5007_G8_id
QDHCWYGNJBDYRI-UHFFFAOYSA-N	QDHCWYGNJBDYRI	c1ccc2c(c1)CCC2Cc1nc(C2CCCN2)no1	c1ccc2c(c1)CCC2Cc1nc(C2CCCN2)no1	Z2442608899	['Z2442608899', '5-[(2,3-dihydro-1H-inden-1-yl)methyl]-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole', 'Z2442608899', '5-[(2,3-dihydro-1H-inden-1-yl)methyl]-3-(pyrrolidin-2-yl)-1,2,4-oxadiazole', None]	269.152812	2.54776	positive	enamdisc	pluskal_enamine_5007_G8_id
SRAOFXOEGHQVQC-UHFFFAOYSA-N	SRAOFXOEGHQVQC	CC(C)c1cc(NC(=O)N2CCN(CC(F)(F)F)C(C)C2)no1	CC(C)c1cc(NC(=O)N2CCN(CC(F)(F)F)C(C)C2)no1	Z1542914725	['Z1542914725', '3-methyl-N-[5-(propan-2-yl)-1,2-oxazol-3-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide', 'Z1542914725', '3-methyl-N-[5-(propan-2-yl)-1,2-oxazol-3-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide', None]	334.161661	2.462980000000001	positive	enamdisc	pluskal_enamine_5007_G8_id
DOMYQQBOAZOLNP-UHFFFAOYSA-N	DOMYQQBOAZOLNP	CC1CCN(S(=O)(=O)N(C)CC2(O)CCCC2)CC1	CC1CCN(S(=O)(=O)N(C)CC2(O)CCCC2)CC1	Z1544972360	['Z1544972360', 'N-[(1-hydroxycyclopentyl)methyl]-N,4-dimethylpiperidine-1-sulfonamide', 'Z1544972360', 'N-[(1-hydroxycyclopentyl)methyl]-N,4-dimethylpiperidine-1-sulfonamide', None]	290.166414	1.1999999999999995	positive	enamdisc	pluskal_enamine_5007_G8_id
VJSMGTUYRNPTDX-UHFFFAOYSA-N	VJSMGTUYRNPTDX	CCCN(C(=O)c1c(O)cccc1F)C1CC(=O)N(C)C1=O	CCCN(C(=O)c1c(O)cccc1F)C1CC(=O)N(C)C1=O	Z2015060822	"['Z2015060822'
 '2-fluoro-6-hydroxy-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propylbenzamide']"	308.117235	0.62368	negative	enamdisc	pluskal_enamine_5007_G8_id
DSZDJEQPXVUSLQ-UHFFFAOYSA-N	DSZDJEQPXVUSLQ	CC1(c2nc(Cc3c[nH]c4c3cc(Br)cc4)no2)COC1	CC1(c2nc(Cc3c[nH]c4c3cc(Br)cc4)no2)COC1	AKOS033539246	['AKOS033539246', 'Z1684651932', '3-[(5-bromo-1H-indol-3-yl)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-oxadiazole', '5-bromo-3-{[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indole', 'AKOS033539246', '5-bromo-3-{[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indole', None]	347.026939	2.5995500000000007	missing	enamdisc	pluskal_enamine_5007_G8_id
QGVOJGKCIQRANY-UHFFFAOYSA-N	QGVOJGKCIQRANY	CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2	CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2	Z1725966181	['Z1725966181', 'N,2,2-trimethyl-N-(1-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide', 'Z1725966181', 'N,2,2-trimethyl-N-(1-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide', None]	321.114712	0.9529599999999998	positive	enamdisc	pluskal_enamine_5007_G9_id
RFLFFLKYTUISFM-UHFFFAOYSA-N	RFLFFLKYTUISFM	Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1	Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1	Z1497011260	['Z1497011260', '5-tert-butyl-2-methyl-N-(5-methyl-1,2-oxazol-4-yl)benzene-1-sulfonamide', 'Z1497011260', '5-tert-butyl-2-methyl-N-(5-methyl-1,2-oxazol-4-yl)benzene-1-sulfonamide', None]	308.119463	2.7369900000000014	negative	enamdisc	pluskal_enamine_5007_G9_id
DDFLKCMHJXRKCR-UHFFFAOYSA-N	DDFLKCMHJXRKCR	CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1	CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1	Z755909428	['Z755909428', '2-[1-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]cyclopentyl]acetic acid', '2-{1-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]cyclopentyl}acetic acid', 'Z755909428', '2-{1-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]cyclopentyl}acetic acid', None]	269.162708	1.6588999999999992	both	enamdisc	pluskal_enamine_5007_G9_id
CINFIPRTGHTGIE-UHFFFAOYSA-N	CINFIPRTGHTGIE	CC(C)C1CN(C(C)C(=O)NCc2ccc(C(=O)O)cc2)CCO1	CC(C)C1CN(C(C)C(=O)NCc2ccc(C(=O)O)cc2)CCO1	AKOS033926498	['AKOS033926498', 'Z2483014541', '4-[[2-(2-Propan-2-ylmorpholin-4-yl)propanoylamino]methyl]benzoic acid', '4-({2-[2-(propan-2-yl)morpholin-4-yl]propanamido}methyl)benzoic acid', 'AKOS033926498', '4-({2-[2-(propan-2-yl)morpholin-4-yl]propanamido}methyl)benzoic acid', None]	334.189257	1.6368799999999997	both	enamdisc	pluskal_enamine_5007_G9_id
XVWAWQCBFKIJPO-UHFFFAOYSA-N	XVWAWQCBFKIJPO	CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1	CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1	Z454246702	['Z454246702', '1-cyclopropanecarbonyl-4-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]piperazine', 'Z454246702', '1-cyclopropanecarbonyl-4-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]piperazine', None]	290.174276	1.1180799999999995	both	enamdisc	pluskal_enamine_5007_G9_id
DXSCKAOZHXHOKL-UHFFFAOYSA-N	DXSCKAOZHXHOKL	NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1	NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1	1-{4-[3-(azepan-1-yl)-3-oxopropyl]-5-cyclopentyl-4H-1,2,4-triazol-3-yl}piperidine-4-carboxamide	['1-{4-[3-(azepan-1-yl)-3-oxopropyl]-5-cyclopentyl-4H-1,2,4-triazol-3-yl}piperidine-4-carboxamide']	416.289974	1.9947799999999984	both	enamdisc	pluskal_enamine_5007_G9_id
SBISRKUHMJQBHL-UHFFFAOYSA-N	SBISRKUHMJQBHL	CC(NC(=O)C1CCC1)C(=O)N1CCOCC1Cc1c[nH]c2ccccc12	CC(NC(=O)C1CCC1)C(=O)N1CCOCC1Cc1c[nH]c2ccccc12	Z1998183047	['Z1998183047', 'N-(1-{3-[(1H-indol-3-yl)methyl]morpholin-4-yl}-1-oxopropan-2-yl)cyclobutanecarboxamide', 'Z1998183047', 'N-(1-{3-[(1H-indol-3-yl)methyl]morpholin-4-yl}-1-oxopropan-2-yl)cyclobutanecarboxamide', None]	369.205242	1.7594700000000003	both	enamdisc	pluskal_enamine_5007_G9_id
FFBBVOHIIVEGSA-UHFFFAOYSA-N	FFBBVOHIIVEGSA	CCN1CC(c2nc(-c3c(Cl)c4ccccc4s3)no2)CC1=O	CCN1CC(c2nc(-c3c(Cl)c4ccccc4s3)no2)CC1=O	AKOS034083105	"['AKOS034083105' 'Z2936883558'
 '4-[3-(3-Chloro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-ethylpyrrolidin-2-one']"	347.049525	3.077350000000002	positive	enamdisc	pluskal_enamine_5007_G9_id
HFHYDPFXTCKSEX-UHFFFAOYSA-N	HFHYDPFXTCKSEX	O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1	O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1	Z1154773964	['Z1154773964', '3-[2-(2,3-dihydro-1-benzofuran-5-sulfonamido)ethyl]benzoic acid', 'Z1154773964', '3-[2-(2,3-dihydro-1-benzofuran-5-sulfonamido)ethyl]benzoic acid', None]	347.082744	1.1061500000000002	both	enamdisc	pluskal_enamine_5007_G10_id
GKXCBIURPHSSLF-UHFFFAOYSA-N	GKXCBIURPHSSLF	CC(C)CC1COCCN1C(=O)Nc1cnns1	CC(C)CC1COCCN1C(=O)Nc1cnns1	3-(2-methylpropyl)-N-(1,2,3-thiadiazol-5-yl)morpholine-4-carboxamide	['3-(2-methylpropyl)-N-(1,2,3-thiadiazol-5-yl)morpholine-4-carboxamide']	270.115047	1.4362899999999998	both	enamdisc	pluskal_enamine_5007_G10_id
ICYNVCAATLDJON-UHFFFAOYSA-N	ICYNVCAATLDJON	Cc1cc(C2CCCN(C(=O)C3CCC(=O)N3C)C2)n[nH]1	Cc1cc(C2CCCN(C(=O)C3CCC(=O)N3C)C2)n[nH]1	AKOS031697735	['AKOS031697735', 'Z2015088910', '1-methyl-5-[3-(3-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one', 'AKOS031697735', '1-methyl-5-[3-(3-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one', None]	290.174276	0.9354999999999998	positive	enamdisc	pluskal_enamine_5007_G10_id
WFBBFFIAKLFIKV-UHFFFAOYSA-N	WFBBFFIAKLFIKV	Cc1c(C(=O)N2CCN(c3c4ccsc4ncn3)CC2)cc(S(N)(=O)=O)cc1	Cc1c(C(=O)N2CCN(c3c4ccsc4ncn3)CC2)cc(S(N)(=O)=O)cc1	Z333014678	['Z333014678', '4-methyl-3-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-1-carbonyl)benzene-1-sulfonamide', 'Z333014678', '4-methyl-3-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-1-carbonyl)benzene-1-sulfonamide', None]	417.092931	0.5830600000000007	both	enamdisc	pluskal_enamine_5007_G10_id
WMXUKXNSUQMWCI-UHFFFAOYSA-N	WMXUKXNSUQMWCI	CN(C)C(=O)C1(CNC(=O)c2n[nH]c(C(=O)O)c2)CCCC1	CN(C)C(=O)C1(CNC(=O)c2n[nH]c(C(=O)O)c2)CCCC1	Z3071621370	['Z3071621370', '3-[[1-(dimethylcarbamoyl)cyclopentyl]methylcarbamoyl]-1H-pyrazole-5-carboxylic acid', '5-({[1-(dimethylcarbamoyl)cyclopentyl]methyl}carbamoyl)-1H-pyrazole-3-carboxylic acid', 'Z3071621370', '5-({[1-(dimethylcarbamoyl)cyclopentyl]methyl}carbamoyl)-1H-pyrazole-3-carboxylic acid', None]	308.148455	0.3768800000000003	both	enamdisc	pluskal_enamine_5007_G10_id
XUAXPKPEBGUMLZ-UHFFFAOYSA-N	XUAXPKPEBGUMLZ	c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1	c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1	AKOS033193565	['AKOS033193565', 'Z1251211092', '4-(1H-imidazol-1-yl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine', 'AKOS033193565', '4-(1H-imidazol-1-yl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine', None]	334.190595	1.4016699999999993	positive	enamdisc	pluskal_enamine_5007_G10_id
NZYRJRBLJQJNKW-UHFFFAOYSA-N	NZYRJRBLJQJNKW	O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1	O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1	Z1258738484	['Z1258738484', 'N-[(1-hydroxycyclohexyl)methyl]-2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide', 'Z1258738484', 'N-[(1-hydroxycyclohexyl)methyl]-2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide', None]	321.114712	1.74087	both	enamdisc	pluskal_enamine_5007_G10_id
ZLDMZGFURLAXJX-UHFFFAOYSA-N	ZLDMZGFURLAXJX	CCC(C(=O)Nc1nn(CC(=O)N2CCCCCC2)cn1)c1ccccc1	CCC(C(=O)Nc1nn(CC(=O)N2CCCCCC2)cn1)c1ccccc1	Z1029950100	['Z1029950100', 'N-{1-[2-(azepan-1-yl)-2-oxoethyl]-1H-1,2,4-triazol-3-yl}-2-phenylbutanamide', 'Z1029950100', 'N-{1-[2-(azepan-1-yl)-2-oxoethyl]-1H-1,2,4-triazol-3-yl}-2-phenylbutanamide', None]	369.216475	2.37768	positive	enamdisc	pluskal_enamine_5007_G10_id
CLSIENQZDINISR-UHFFFAOYSA-N	CLSIENQZDINISR	CC1CN(C(=O)c2cn(-c3ccccc3)nc2)CCN1	CC1CN(C(=O)c2cn(-c3ccccc3)nc2)CCN1	AKOS014786692	['AKOS014786692', 'Z1262449118', '(3-methylpiperazin-1-yl)-(1-phenylpyrazol-4-yl)methanone', '3-methyl-1-(1-phenyl-1H-pyrazole-4-carbonyl)piperazine', 'AKOS014786692', '3-methyl-1-(1-phenyl-1H-pyrazole-4-carbonyl)piperazine', None]	270.148061	1.0614799999999998	positive	enamdisc	pluskal_enamine_5007_G11_id
YHQCCTMEPZZVCH-UHFFFAOYSA-N	YHQCCTMEPZZVCH	CCCOc1c(Cl)cc(NC(=O)c2cncc(-c3cn(C)nc3)c2)cc1	CCCOc1c(Cl)cc(NC(=O)c2cncc(-c3cn(C)nc3)c2)cc1	N-(3-chloro-4-propoxyphenyl)-5-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide	['N-(3-chloro-4-propoxyphenyl)-5-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide']	370.119654	2.8988500000000013	both	enamdisc	pluskal_enamine_5007_G11_id
DFLGRTJGWANJJO-UHFFFAOYSA-N	DFLGRTJGWANJJO	Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1	Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1	Z1519066606	['Z1519066606', '4-methyl-2-{[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}pyrimidine', 'Z1519066606', '4-methyl-2-{[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}pyrimidine', None]	334.190595	2.40557	positive	enamdisc	pluskal_enamine_5007_G11_id
NZJTXGJZNIFUHO-UHFFFAOYSA-N	NZJTXGJZNIFUHO	CC(C)c1c(C(=O)NC2CCN(CC3CC3)CC2)occ1	CC(C)c1c(C(=O)NC2CCN(CC3CC3)CC2)occ1	AKOS033744536	['AKOS033744536', 'N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(propan-2-yl)furan-2-carboxamide', 'AKOS033744536', 'N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(propan-2-yl)furan-2-carboxamide', None]	290.199428	2.897780000000002	positive	enamdisc	pluskal_enamine_5007_G11_id
GTIYGNXELATMNO-UHFFFAOYSA-N	GTIYGNXELATMNO	CN(Cc1cc(O)ccc1)C(=O)CCc1c[nH]c2ccccc12	CN(Cc1cc(O)ccc1)C(=O)CCc1c[nH]c2ccccc12	Z608788638	['Z608788638', 'N-[(3-hydroxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide', 'Z608788638', 'N-[(3-hydroxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide', None]	308.152478	2.4644500000000003	both	enamdisc	pluskal_enamine_5007_G11_id
GIIOGUFPRMDSFL-UHFFFAOYSA-N	GIIOGUFPRMDSFL	Cc1c(S(=O)(=O)N2CCC(c3ccccn3)C2)c([N+](=O)[O-])ccc1	Cc1c(S(=O)(=O)N2CCC(c3ccccn3)C2)c([N+](=O)[O-])ccc1	AKOS033716115	['AKOS033716115', 'Z1984309811', '2-[1-(2-Methyl-6-nitrophenyl)sulfonylpyrrolidin-3-yl]pyridine', '2-[1-(2-methyl-6-nitrobenzenesulfonyl)pyrrolidin-3-yl]pyridine', 'AKOS033716115', '2-[1-(2-methyl-6-nitrobenzenesulfonyl)pyrrolidin-3-yl]pyridine', None]	347.093977	1.87838	positive	enamdisc	pluskal_enamine_5007_G11_id
HKVWKNMEHNPSIP-UHFFFAOYSA-N	HKVWKNMEHNPSIP	N#Cc1cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)cc(Br)c1	N#Cc1cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)cc(Br)c1	Z2019776946	['Z2019776946', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(5-chlorothiophen-2-yl)acetamide', 'Z2019776946', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(5-chlorothiophen-2-yl)acetamide', None]	417.884824	2.865850000000001	negative	enamdisc	pluskal_enamine_5007_G11_id
PGVYRVJZZVUALO-UHFFFAOYSA-N	PGVYRVJZZVUALO	CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1	CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1	Z828576222	['Z828576222', 'N-(1-methylsulfonylpiperidin-3-yl)-1H-indole-2-carboxamide', 'N-(1-methanesulfonylpiperidin-3-yl)-1H-indole-2-carboxamide', 'Z828576222', 'N-(1-methanesulfonylpiperidin-3-yl)-1H-indole-2-carboxamide', None]	321.114712	0.8385699999999995	both	enamdisc	pluskal_enamine_5007_G11_id
LJROVXWVARBNEC-UHFFFAOYSA-N	LJROVXWVARBNEC	Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2	Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2	Z1537419706	['Z1537419706', 'N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide', 'Z1537419706', 'N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide', None]	321.114712	1.4256799999999996	both	enamdisc	pluskal_enamine_5007_G12_id
QGKFTDSKFIFVDP-UHFFFAOYSA-N	QGKFTDSKFIFVDP	C=CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1	C=CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1	2-{4-[(prop-2-en-1-yl)sulfamoyl]phenoxy}acetic acid	['2-{4-[(prop-2-en-1-yl)sulfamoyl]phenoxy}acetic acid']	271.051444	0.0438799999999998	negative	enamdisc	pluskal_enamine_5007_G12_id
IREVLQPGOVRDDE-UHFFFAOYSA-N	IREVLQPGOVRDDE	CCC(C(=O)N1CCn2nncc2C1)C1CCC(C)CC1	CCC(C(=O)N1CCn2nncc2C1)C1CCC(C)CC1	Z2494716313	['Z2494716313', '1-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-2-(4-methylcyclohexyl)butan-1-one', '2-(4-methylcyclohexyl)-1-{4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-5-yl}butan-1-one', 'Z2494716313', '2-(4-methylcyclohexyl)-1-{4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-5-yl}butan-1-one', None]	290.210661	2.4180900000000003	positive	enamdisc	pluskal_enamine_5007_G12_id
PAYJPOYUQXMXBZ-UHFFFAOYSA-N	PAYJPOYUQXMXBZ	CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccco3)C2)CC1	CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccco3)C2)CC1	Z1177140076	['Z1177140076', '3-(furan-2-yl)-N-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}pyrrolidine-1-carboxamide', 'Z1177140076', '3-(furan-2-yl)-N-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}pyrrolidine-1-carboxamide', None]	334.200491	0.9341900000000009	positive	enamdisc	pluskal_enamine_5007_G12_id
KNOGOCSXTLWNLD-UHFFFAOYSA-N	KNOGOCSXTLWNLD	Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O	Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O	Z1509667364	['Z1509667364', '2-methyl-3-[2-(1-methyl-1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide', 'Z1509667364', '2-methyl-3-[2-(1-methyl-1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide', None]	347.130363	1.6860800000000002	both	enamdisc	pluskal_enamine_5007_G12_id
AIZVFMRHIGKGBY-UHFFFAOYSA-N	AIZVFMRHIGKGBY	CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1	CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1	Z2946003269	['Z2946003269', '2-[1-(5-cyclohexylthiophen-3-yl)-N-(propan-2-yl)formamido]acetamide', 'Z2946003269', '2-[1-(5-cyclohexylthiophen-3-yl)-N-(propan-2-yl)formamido]acetamide', None]	308.155849	3.022280000000001	positive	enamdisc	pluskal_enamine_5007_G12_id
QPCLBVSQCSCRFT-UHFFFAOYSA-N	QPCLBVSQCSCRFT	Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cc(NS(C)(=O)=O)c(F)cc1)C2=O	Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cc(NS(C)(=O)=O)c(F)cc1)C2=O	Z298848436	['Z298848436', 'N-(4-fluoro-3-methanesulfonamidophenyl)-2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide', 'Z298848436', 'N-(4-fluoro-3-methanesulfonamidophenyl)-2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide', None]	419.09512	1.20347	both	enamdisc	pluskal_enamine_5007_G12_id
UHUXURZGWYTGCJ-UHFFFAOYSA-N	UHUXURZGWYTGCJ	CC(=O)N1CCc2c(cc(S(=O)(=O)N3CCc4ccccc43)cc2)CC1	CC(=O)N1CCc2c(cc(S(=O)(=O)N3CCc4ccccc43)cc2)CC1	SCHEMBL6168062	['SCHEMBL6168062', 'UHUXURZGWYTGCJ-UHFFFAOYSA-N', 'Z2042279806', '1-[7-(2,3-Dihydro-indole-1-sulfonyl)-1,2,4,5-tetrahydro-benzo[d]azepin-3-yl]-ethanone', '1-[7-(2,3-dihydro-1H-indole-1-sulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl]ethan-1-one', 'SCHEMBL6168062', '1-[7-(2,3-dihydro-1H-indole-1-sulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl]ethan-1-one', None]	370.135114	1.73235	positive	enamdisc	pluskal_enamine_5007_G12_id
IWQWZVFAIPPVOY-UHFFFAOYSA-N	IWQWZVFAIPPVOY	CNC(C)Cc1noc(-c2c(C)nc(-c3ccccc3)cc2)n1	CNC(C)Cc1noc(-c2c(C)nc(-c3ccccc3)cc2)n1	methyl({1-[5-(2-methyl-6-phenylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl})amine	['methyl({1-[5-(2-methyl-6-phenylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl})amine']	308.163711	2.3879600000000005	positive	enamdisc	pluskal_enamine_5007_G13_id
VDPBQJDYMKYLIS-UHFFFAOYSA-N	VDPBQJDYMKYLIS	NS(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1	NS(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1	Z395611952	['Z395611952', 'N-[(naphthalen-1-yl)methyl]-1-sulfamoylpiperidine-4-carboxamide', 'Z395611952', 'N-[(naphthalen-1-yl)methyl]-1-sulfamoylpiperidine-4-carboxamide', None]	347.130363	0.8883700000000014	both	enamdisc	pluskal_enamine_5007_G13_id
SKVAMPOZAGBYSO-UHFFFAOYSA-N	SKVAMPOZAGBYSO	O=C(Nc1ccc(-n2cnnn2)cc1)N1CCCC(OCC(F)(F)F)C1	O=C(Nc1ccc(-n2cnnn2)cc1)N1CCCC(OCC(F)(F)F)C1	N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(2,2,2-trifluoroethoxy)piperidine-1-carboxamide	['N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(2,2,2-trifluoroethoxy)piperidine-1-carboxamide']	370.136508	1.6668799999999997	both	enamdisc	pluskal_enamine_5007_G13_id
MJHRSFFKIGJYKJ-CYBMUJFWSA-N	MJHRSFFKIGJYKJ	COc1nccc(NC(=O)N2CCN(C3CCOCC3)CC2C)c1	COc1nccc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)c1	AKOS034808175	['AKOS034808175', 'Z2112970831', '(2R)-N-(2-methoxypyridin-4-yl)-2-methyl-4-(oxan-4-yl)piperazine-1-carboxamide', 'AKOS034808175', '(2R)-N-(2-methoxypyridin-4-yl)-2-methyl-4-(oxan-4-yl)piperazine-1-carboxamide', None]	334.200491	0.96418	both	enamdisc	pluskal_enamine_5007_G13_id
FGEFZPJRYVZNLI-UHFFFAOYSA-N	FGEFZPJRYVZNLI	CC(C(=O)N1CCc2c(cc(O)cc2)C1)n1cccn1	CC(C(=O)N1CCc2c(cc(O)cc2)C1)n1cccn1	AKOS010582174	['AKOS010582174', 'Z802691134', '1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrazol-1-ylpropan-1-one', '1-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(1H-pyrazol-1-yl)propan-1-one', 'AKOS010582174', '1-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(1H-pyrazol-1-yl)propan-1-one', None]	271.132077	1.16277	positive	enamdisc	pluskal_enamine_5007_G13_id
GFSMWJSJEKUEOX-UHFFFAOYSA-N	GFSMWJSJEKUEOX	Cn1nc(CC(=O)Nc2cc(Cl)c(Oc3ccncc3)cc2)c2ccccc2c1=O	Cn1nc(CC(=O)Nc2cc(Cl)c(Oc3ccncc3)cc2)c2ccccc2c1=O	Z996611156	['Z996611156', 'N-(3-Chloro-4-(pyridin-4-yloxy)phenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide', 'N-[3-chloro-4-(pyridin-4-yloxy)phenyl]-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide', 'Z996611156', 'N-[3-chloro-4-(pyridin-4-yloxy)phenyl]-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide', None]	420.098918	3.066730000000001	both	enamdisc	pluskal_enamine_5007_G13_id
RCNMXVSAXOTPBF-UHFFFAOYSA-N	RCNMXVSAXOTPBF	CCC(CCO)NS(=O)(=O)c1c(C)c(Cl)ccc1	CCC(CCO)NS(=O)(=O)c1c(C)c(Cl)ccc1	Z1497098754	['Z1497098754', '3-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzene-1-sulfonamide', 'Z1497098754', '3-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzene-1-sulfonamide', None]	291.069592	1.925	negative	enamdisc	pluskal_enamine_5007_G13_id
NNPGEIAUUQNNRX-UHFFFAOYSA-N	NNPGEIAUUQNNRX	O=C(NC1CCc2c1cc(F)cc2)c1c(-c2ccccc2)[nH]nc1	O=C(NC1CCc2c1cc(F)cc2)c1c(-c2ccccc2)[nH]nc1	Z1145755683	['Z1145755683', 'N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-phenyl-1H-pyrazole-4-carboxamide', 'Z1145755683', 'N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-phenyl-1H-pyrazole-4-carboxamide', None]	321.12774	3.0889500000000014	both	enamdisc	pluskal_enamine_5007_G13_id
GBTJLKQVPNVZDK-UHFFFAOYSA-N	GBTJLKQVPNVZDK	CC1CCN(C(CNC(=O)c2cc3c(cc2)N(S(C)(=O)=O)CCC3)C(C)C)CC1	CC1CCN(C(CNC(=O)c2cc3c(cc2)N(S(C)(=O)=O)CCC3)C(C)C)CC1	Z384427056	['Z384427056', '1-methanesulfonyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide', 'Z384427056', '1-methanesulfonyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide', None]	421.239913	2.3950700000000005	both	enamdisc	pluskal_enamine_5007_G14_id
ORRAWXZCHIJVLB-UHFFFAOYSA-N	ORRAWXZCHIJVLB	CCN1CCN(C2CCN(C(=O)Cc3cncs3)C2)CC1	CCN1CCN(C2CCN(C(=O)Cc3cncs3)C2)CC1	1-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethan-1-one	['1-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethan-1-one']	308.167082	0.8692899999999999	positive	enamdisc	pluskal_enamine_5007_G14_id
WSFAUKNIWYUZSM-UHFFFAOYSA-N	WSFAUKNIWYUZSM	Cc1c(C(=O)NC2CCC(=O)NC2=O)cccc1[N+](=O)[O-]	Cc1c(C(=O)NC2CCC(=O)NC2=O)cccc1[N+](=O)[O-]	AKOS015295947	['AKOS015295947', 'N-(2,6-dioxopiperidin-3-yl)-2-methyl-3-nitrobenzamide', 'AKOS015295947', 'N-(2,6-dioxopiperidin-3-yl)-2-methyl-3-nitrobenzamide', None]	291.085521	-0.0518100000000003	negative	enamdisc	pluskal_enamine_5007_G14_id
GOHVAVMWMBNDLD-KBPBESRZSA-N	GOHVAVMWMBNDLD	CCn1c(C2CC(OC)CN2Cc2ccnn2C(C)C)n[nH]c1=O	CCn1c([C@@H]2C[C@H](OC)CN2Cc2ccnn2C(C)C)n[nH]c1=O	Z2053520063	['Z2053520063', '4-ethyl-3-[(2S,4S)-4-methoxy-1-{[1-(propan-2-yl)-1H-pyrazol-5-yl]methyl}pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one', 'Z2053520063', '4-ethyl-3-[(2S,4S)-4-methoxy-1-{[1-(propan-2-yl)-1H-pyrazol-5-yl]methyl}pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	334.211724	2.12117	positive	enamdisc	pluskal_enamine_5007_G14_id
CMOBNKASZISEJF-UHFFFAOYSA-N	CMOBNKASZISEJF	CC(C)(C)c1c(C(=O)N2CCN(c3c4ccsc4ncn3)CC2)cn[nH]1	CC(C)(C)c1c(C(=O)N2CCN(c3c4ccsc4ncn3)CC2)cn[nH]1	Z2218075389	['Z2218075389', '1-(3-tert-butyl-1H-pyrazole-4-carbonyl)-4-{thieno[2,3-d]pyrimidin-4-yl}piperazine', 'Z2218075389', '1-(3-tert-butyl-1H-pyrazole-4-carbonyl)-4-{thieno[2,3-d]pyrimidin-4-yl}piperazine', None]	370.15758	1.75585	both	enamdisc	pluskal_enamine_5007_G14_id
UOXLWTNMNWCCHF-ZWNOBZJWSA-N	UOXLWTNMNWCCHF	CCc1nnc(C2CC(O)CN2C(=O)c2csc3c2CCCC3)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2csc3c2CCCC3)o1	Z1753998016	['Z1753998016', '(3R,5R)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-ol', 'Z1753998016', '(3R,5R)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-ol', None]	347.130363	2.24685	positive	enamdisc	pluskal_enamine_5007_G14_id
XXVREWVTDLGPPA-UHFFFAOYSA-N	XXVREWVTDLGPPA	Cc1n[nH]c(C)c1NC(=O)C1COc2ccccc2C1	Cc1n[nH]c(C)c1NC(=O)C1COc2ccccc2C1	Z431572672	['Z431572672', 'N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide', 'Z431572672', 'N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide', None]	271.132077	1.2091899999999998	positive	enamdisc	pluskal_enamine_5007_G14_id
KMCDYWPSNFJTJC-UHFFFAOYSA-N	KMCDYWPSNFJTJC	Cn1cc(NC(=O)C2(c3c(F)cc(F)cc3)CCOCC2)cn1	Cn1cc(NC(=O)C2(c3c(F)cc(F)cc3)CCOCC2)cn1	Z1533500101	['Z1533500101', '4-(2,4-difluorophenyl)-N-(1-methylpyrazol-4-yl)oxane-4-carboxamide', '4-(2,4-difluorophenyl)-N-(1-methyl-1H-pyrazol-4-yl)oxane-4-carboxamide', 'Z1533500101', '4-(2,4-difluorophenyl)-N-(1-methyl-1H-pyrazol-4-yl)oxane-4-carboxamide', None]	321.128883	1.94988	both	enamdisc	pluskal_enamine_5007_G14_id
LIZMSQWRPDGTHH-UHFFFAOYSA-N	LIZMSQWRPDGTHH	Cc1c(C2CCN(Cc3nc4c(sc(-c5ccc(F)cc5)c4)c(=O)[nH]3)CC2)cn[nH]1	Cc1c(C2CCN(Cc3nc4c(sc(-c5ccc(F)cc5)c4)c(=O)[nH]3)CC2)cn[nH]1	Z2045758247	['Z2045758247', '6-(4-fluorophenyl)-2-{[4-(3-methyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one', 'Z2045758247', '6-(4-fluorophenyl)-2-{[4-(3-methyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one', None]	423.15291	4.129140000000002	positive	enamdisc	pluskal_enamine_5007_G15_id
KIQVFXVMEABUCN-UHFFFAOYSA-N	KIQVFXVMEABUCN	COc1cc(S(=O)(=O)Nc2ccc(Br)cc2)c(OC)cc1	COc1cc(S(=O)(=O)Nc2ccc(Br)cc2)c(OC)cc1	N-(4-bromophenyl)-2,5-dimethoxybenzenesulfonamide	"['N-(4-bromophenyl)-2,5-dimethoxybenzenesulfonamide' '531526-77-9'
 'N1-(4-bromophenyl)-2,5-dimethoxybenzene-1-sulfonamide' 'SCHEMBL5962533'
 'AKOS001789525' 'AP-263/40917399' 'Z45620161'
 'N-(4-BROMOPHENYL)-2,5-DIMETHOXYBENZENE-1-SULFONAMIDE']"	370.982691	1.85366	negative	enamdisc	pluskal_enamine_5007_G15_id
BLYZWTLIBRDCLG-UHFFFAOYSA-N	BLYZWTLIBRDCLG	Cc1nccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1	Cc1nccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1	Z1564004670	['Z1564004670', '2-{[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole', 'Z1564004670', '2-{[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole', None]	308.174945	1.06507	both	enamdisc	pluskal_enamine_5007_G15_id
NJODRLKBEZOXLF-UHFFFAOYSA-N	NJODRLKBEZOXLF	O=C(Nc1cccc(Cc2n[nH]nn2)c1)C1CCCC(F)(F)C1	O=C(Nc1cccc(Cc2n[nH]nn2)c1)C1CCCC(F)(F)C1	3,3-difluoro-N-{3-[(2H-1,2,3,4-tetrazol-5-yl)methyl]phenyl}cyclohexane-1-carboxamide	['3,3-difluoro-N-{3-[(2H-1,2,3,4-tetrazol-5-yl)methyl]phenyl}cyclohexane-1-carboxamide']	321.140117	2.06447	both	enamdisc	pluskal_enamine_5007_G15_id
PHRRYUNKBGGYOE-UHFFFAOYSA-N	PHRRYUNKBGGYOE	O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)C1CCCO1	O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)C1CCCO1	AKOS027072422	['AKOS027072422', 'Z2296018447', '2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(oxolan-2-yl)formamido]acetic acid', 'AKOS027072422', '2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(oxolan-2-yl)formamido]acetic acid', None]	291.110673	0.4705699999999997	both	enamdisc	pluskal_enamine_5007_G15_id
GOWILWRZIXYWRP-UHFFFAOYSA-N	GOWILWRZIXYWRP	CCC(OC1CCCCC1)C(=O)NC(C)c1nnc2CCCCn21	CCC(OC1CCCCC1)C(=O)NC(C)c1nnc2CCCCn21	Z1443255332	['Z1443255332', '2-(cyclohexyloxy)-N-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)butanamide', 'Z1443255332', '2-(cyclohexyloxy)-N-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)butanamide', None]	334.236876	2.810080000000001	positive	enamdisc	pluskal_enamine_5007_G15_id
IBFIYPUWWGSOFX-UHFFFAOYSA-N	IBFIYPUWWGSOFX	c1cc2c(cc1-c1c(CNC3CC3)cn[nH]1)OCCO2	c1cc2c(cc1-c1c(CNC3CC3)cn[nH]1)OCCO2	AKOS026852236	['AKOS026852236', 'Z634939468', 'N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl}cyclopropanamine', 'AKOS026852236', 'N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl}cyclopropanamine', None]	271.132077	0.7403499999999998	positive	enamdisc	pluskal_enamine_5007_G15_id
QHXHHLHSDHFTPX-UHFFFAOYSA-N	QHXHHLHSDHFTPX	Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1	Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1	Z2949837070	['Z2949837070', '1-[2-(dimethylamino)-6-methylpyridin-3-yl]-3-({4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-yl}methyl)urea', 'Z2949837070', '1-[2-(dimethylamino)-6-methylpyridin-3-yl]-3-({4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-yl}methyl)urea', None]	347.141596	1.32686	both	enamdisc	pluskal_enamine_5007_G15_id
OCJQYADVYHGJHD-UHFFFAOYSA-N	OCJQYADVYHGJHD	CC(c1ccc(Cl)cc1)N1CCc2c(C1)n(C)[nH]c2=O	CC(c1ccc(Cl)cc1)N1CCc2c(C1)n(C)[nH]c2=O	Z2951366814	['Z2951366814', '6-[1-(4-chlorophenyl)ethyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-ol', 'Z2951366814', '6-[1-(4-chlorophenyl)ethyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-ol', None]	291.11384	3.2218600000000013	positive	enamdisc	pluskal_enamine_5007_G16_id
YXXJPHBWNOIFGM-UHFFFAOYSA-N	YXXJPHBWNOIFGM	Cc1noc(C2CCCN2C(=O)c2cc(Br)cnc2)c1	Cc1noc(C2CCCN2C(=O)c2cc(Br)cnc2)c1	Z651779464	['Z651779464', '3-bromo-5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]pyridine', 'Z651779464', '3-bromo-5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]pyridine', None]	335.026939	2.953690000000001	positive	enamdisc	pluskal_enamine_5007_G16_id
TYUZPIMSEAQJJO-UHFFFAOYSA-N	TYUZPIMSEAQJJO	O=C1NCCN(C(=O)NCC2(c3cc(Cl)ccc3)CCOCC2)C1c1ccccc1	O=C1NCCN(C(=O)NCC2(c3cc(Cl)ccc3)CCOCC2)C1c1ccccc1	Z975304930	['Z975304930', 'N-{[4-(3-chlorophenyl)oxan-4-yl]methyl}-3-oxo-2-phenylpiperazine-1-carboxamide', 'Z975304930', 'N-{[4-(3-chlorophenyl)oxan-4-yl]methyl}-3-oxo-2-phenylpiperazine-1-carboxamide', None]	427.166269	3.1614800000000027	both	enamdisc	pluskal_enamine_5007_G16_id
YRKWRDAPPBJMBJ-UHFFFAOYSA-N	YRKWRDAPPBJMBJ	O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1	O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1	Z356160324	['Z356160324', '3-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione', 'Z356160324', '3-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione', None]	321.147727	3.010040000000002	both	enamdisc	pluskal_enamine_5007_G16_id
LVQOMVQYIZJWRB-UHFFFAOYSA-N	LVQOMVQYIZJWRB	COc1ccccc1C(=O)Nc1n[nH]c(C2CC2)c1C	COc1ccccc1C(=O)Nc1n[nH]c(C2CC2)c1C	Z1528084739	['Z1528084739', 'N-(3-cyclopropyl-4-methyl-1H-pyrazol-5-yl)-2-methoxybenzamide', 'Z1528084739', 'N-(3-cyclopropyl-4-methyl-1H-pyrazol-5-yl)-2-methoxybenzamide', None]	271.132077	1.84927	positive	enamdisc	pluskal_enamine_5007_G16_id
VJDQVHOPFJLNLS-YGRLFVJLSA-N	VJDQVHOPFJLNLS	CC1COCC(CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C	C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C	Z3687114527	['Z3687114527', 'N-{[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl}-2-(trifluoromethyl)pyridine-4-carboxamide', 'Z3687114527', 'N-{[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methyl}-2-(trifluoromethyl)pyridine-4-carboxamide', None]	347.145676	0.8023800000000002	both	enamdisc	pluskal_enamine_5007_G16_id
MRXXLQYRPQTYKH-UHFFFAOYSA-N	MRXXLQYRPQTYKH	O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1	O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1	AKOS034796821	['AKOS034796821', 'Z1506508708', '1-(4-Hydroxycyclohexyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea', '3-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1-[(1r,4r)-4-hydroxycyclohexyl]urea', 'AKOS034796821', '3-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1-[(1r,4r)-4-hydroxycyclohexyl]urea', None]	308.184841	1.1064899999999993	both	enamdisc	pluskal_enamine_5007_G16_id
QCKRWUSDCIQTSQ-UHFFFAOYSA-N	QCKRWUSDCIQTSQ	O=C(O)C1CCS(=O)(=O)C12CN(C(=O)CCc1ccccc1Cl)C2	O=C(O)C1CCS(=O)(=O)C12CN(C(=O)CCc1ccccc1Cl)C2	2-[3-(2-chlorophenyl)propanoyl]-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid	['2-[3-(2-chlorophenyl)propanoyl]-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid']	371.059421	1.31819	both	enamdisc	pluskal_enamine_5007_G16_id
SSUZOQJWFQYTES-UHFFFAOYSA-N	SSUZOQJWFQYTES	CNC(C)Cc1noc(-c2c(C)c3c(o2)c2ccccc2cc3)n1	CNC(C)Cc1noc(-c2c(C)c3c(o2)c2ccccc2cc3)n1	Z2442556477	['Z2442556477', 'methyl[1-(5-{3-methylnaphtho[1,2-b]furan-2-yl}-1,2,4-oxadiazol-3-yl)propan-2-yl]amine', 'Z2442556477', 'methyl[1-(5-{3-methylnaphtho[1,2-b]furan-2-yl}-1,2,4-oxadiazol-3-yl)propan-2-yl]amine', None]	321.147727	2.748540000000001	positive	enamdisc	pluskal_enamine_5007_G17_id
TZQRIELAGDMYKK-UHFFFAOYSA-N	TZQRIELAGDMYKK	Cc1cc(C)cc(C(C)NC(=O)c2nn(-c3ccccc3)c(=O)cc2)c1	Cc1cc(C)cc(C(C)NC(=O)c2nn(-c3ccccc3)c(=O)cc2)c1	Z1147978684	['Z1147978684', 'N-[1-(3,5-dimethylphenyl)ethyl]-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide', 'Z1147978684', 'N-[1-(3,5-dimethylphenyl)ethyl]-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide', None]	347.163377	3.831380000000002	positive	enamdisc	pluskal_enamine_5007_G17_id
TVZKXYQZCYSLLG-CABCVRRESA-N	TVZKXYQZCYSLLG	COc1ccc(C2(NC(=O)C3CC3C3CC3)CC2)cc1	COc1ccc(C2(NC(=O)[C@H]3C[C@@H]3C3CC3)CC2)cc1	AKOS034809705	"['AKOS034809705', 'Z2220980416', '(1S,2R)-2-cyclopropyl-N-[1-(4-methoxyphenyl)cyclopropyl]cyclopropane-1-carboxamide', ""(1R,2S)-N-[1-(4-methoxyphenyl)cyclopropyl]-[1,1'-bi(cyclopropane)]-2-carboxamide"", 'AKOS034809705', ""(1R,2S)-N-[1-(4-methoxyphenyl)cyclopropyl]-[1,1'-bi(cyclopropane)]-2-carboxamide"", None]"	271.157229	2.32948	positive	enamdisc	pluskal_enamine_5007_G17_id
ZPZRVQXCOTWHJZ-UHFFFAOYSA-N	ZPZRVQXCOTWHJZ	O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CCC(C(O)c2ccccc2)CC1	O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CCC(C(O)c2ccccc2)CC1	Z815838750	['Z815838750', 'phenyl(1-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoyl}piperidin-4-yl)methanol', 'Z815838750', 'phenyl(1-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoyl}piperidin-4-yl)methanol', None]	429.166412	4.122760000000002	both	enamdisc	pluskal_enamine_5007_G17_id
SGWLCFGLQPQSLQ-UHFFFAOYSA-N	SGWLCFGLQPQSLQ	NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1	NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1	Z495204806	['Z495204806', '4-(carbamoylmethyl)-N-(1-cyclopropylpiperidin-4-yl)piperidine-1-carboxamide', 'Z495204806', '4-(carbamoylmethyl)-N-(1-cyclopropylpiperidin-4-yl)piperidine-1-carboxamide', None]	308.221226	0.9102	both	enamdisc	pluskal_enamine_5007_G17_id
OTVJQSFHEXOMRT-UHFFFAOYSA-N	OTVJQSFHEXOMRT	O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1	O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1	Z1903356313	['Z1903356313', '3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea', 'Z1903356313', '3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea', None]	335.103669	2.65937	both	enamdisc	pluskal_enamine_5007_G17_id
SBENCOMANUALGS-UHFFFAOYSA-N	SBENCOMANUALGS	Cc1noc(Cn2nnc(C(=O)N3CCC3c3ccc(Cl)cc3)c2C)c1	Cc1noc(Cn2nnc(C(=O)N3CCC3c3ccc(Cl)cc3)c2C)c1	Z2209808567	['Z2209808567', '4-[2-(4-chlorophenyl)azetidine-1-carbonyl]-5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazole', 'Z2209808567', '4-[2-(4-chlorophenyl)azetidine-1-carbonyl]-5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazole', None]	371.114902	2.898290000000001	positive	enamdisc	pluskal_enamine_5007_G17_id
RMQAKWZGFPOFIZ-UHFFFAOYSA-N	RMQAKWZGFPOFIZ	Cc1c2[nH]c(C(=O)N3CCc4c(cccn4)C3)cc2ccc1	Cc1c2[nH]c(C(=O)N3CCc4c(cccn4)C3)cc2ccc1	Z1505317739	['Z1505317739', '6-(7-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine', 'Z1505317739', '6-(7-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine', None]	291.137162	2.4225600000000007	positive	enamdisc	pluskal_enamine_5007_G17_id
JBHFUCRGKZOQFJ-UHFFFAOYSA-N	JBHFUCRGKZOQFJ	Cn1cnnc1-c1cc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)ccc1	Cn1cnnc1-c1cc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)ccc1	AKOS007789914	['AKOS007789914', 'Z1066761696', '1-benzoyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide', '1-benzoyl-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-octahydro-1H-indole-2-carboxamide', 'AKOS007789914', '1-benzoyl-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-octahydro-1H-indole-2-carboxamide', None]	429.216475	3.078760000000001	both	enamdisc	pluskal_enamine_5007_G18_id
BHTIYSKEQOTPBS-UHFFFAOYSA-N	BHTIYSKEQOTPBS	O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21	O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21	AKOS032064361	['AKOS032064361', 'Z2298417002', 'N-[2-(4-hydroxypiperidin-1-yl)ethyl]-decahydronaphthalene-1-carboxamide', 'AKOS032064361', 'N-[2-(4-hydroxypiperidin-1-yl)ethyl]-decahydronaphthalene-1-carboxamide', None]	308.246378	2.165799999999999	positive	enamdisc	pluskal_enamine_5007_G18_id
GSGGRJQTIWKZFC-UHFFFAOYSA-N	GSGGRJQTIWKZFC	COc1cc(C(C(=O)O)N2CC=C(C)CC2)cc(OC)c1	COc1cc(C(C(=O)O)N2CC=C(C)CC2)cc(OC)c1	AKOS033926494	['AKOS033926494', '2-(3,5-dimethoxyphenyl)-2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)acetic acid', 'AKOS033926494', '2-(3,5-dimethoxyphenyl)-2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)acetic acid', None]	291.147058	1.50197	positive	enamdisc	pluskal_enamine_5007_G18_id
WJWLTCMGIFKBOG-UHFFFAOYSA-N	WJWLTCMGIFKBOG	O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2	O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2	AKOS033384573	['AKOS033384573', 'Z1506498750', 'N-(2-oxo-2-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethyl)-1,3-dioxaindane-5-carboxamide', 'AKOS033384573', 'N-(2-oxo-2-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethyl)-1,3-dioxaindane-5-carboxamide', None]	371.159354	-0.3041299999999984	both	enamdisc	pluskal_enamine_5007_G18_id
RCXRJRNRHQHSRF-UHFFFAOYSA-N	RCXRJRNRHQHSRF	COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1	COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1	Z1529055163	['Z1529055163', '4-{2-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]propanoyl}-1,2,3,4-tetrahydroquinoxalin-2-one', 'Z1529055163', '4-{2-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]propanoyl}-1,2,3,4-tetrahydroquinoxalin-2-one', None]	347.184506	0.072280000000001	positive	enamdisc	pluskal_enamine_5007_G18_id
GNNIYSRJNGEDTL-UHFFFAOYSA-N	GNNIYSRJNGEDTL	CC1(C)CC(NC(=O)c2c(Cl)cc(-n3cnnn3)cc2)CCO1	CC1(C)CC(NC(=O)c2c(Cl)cc(-n3cnnn3)cc2)CCO1	AKOS033386860	['AKOS033386860', 'Z1511056170', '2-chloro-N-(2,2-dimethyloxan-4-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', 'AKOS033386860', '2-chloro-N-(2,2-dimethyloxan-4-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', None]	335.114902	1.7583799999999998	negative	enamdisc	pluskal_enamine_5007_G18_id
WLTRILVUNNMOMJ-UHFFFAOYSA-N	WLTRILVUNNMOMJ	Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O	Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O	AKOS026160767	['AKOS026160767', '2-(2,6-dimethyl-4-{[1-(oxolan-2-yl)ethyl]carbamoyl}phenoxy)acetic acid', 'AKOS026160767', '2-(2,6-dimethyl-4-{[1-(oxolan-2-yl)ethyl]carbamoyl}phenoxy)acetic acid', None]	321.157623	1.4376	both	enamdisc	pluskal_enamine_5007_G18_id
MZDOYBOWGRMJAZ-UHFFFAOYSA-N	MZDOYBOWGRMJAZ	O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1	O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1	Z371339102	['Z371339102', '4-(1H-1,3-benzodiazol-2-yl)-N-cyclopentylbutanamide', 'Z371339102', '4-(1H-1,3-benzodiazol-2-yl)-N-cyclopentylbutanamide', None]	271.168462	2.46127	both	enamdisc	pluskal_enamine_5007_G18_id
ADZYULMWNMOPME-ZETCQYMHSA-N	ADZYULMWNMOPME	COc1c(S(=O)(=O)NCC(O)C(=O)O)ccc(Cl)c1	COc1c(S(=O)(=O)NC[C@H](O)C(=O)O)ccc(Cl)c1	Z1738569989	['Z1738569989', '(2S)-3-(4-chloro-2-methoxybenzenesulfonamido)-2-hydroxypropanoic acid', 'Z1738569989', '(2S)-3-(4-chloro-2-methoxybenzenesulfonamido)-2-hydroxypropanoic acid', None]	309.007386	-0.4980199999999994	negative	enamdisc	pluskal_enamine_5007_G19_id
QSMDBMJWMVMNIO-JENMUQSASA-N	QSMDBMJWMVMNIO	CS(=O)(=O)NC1CC(Cn2ccnc2-c2ccccc2)CC1O	CS(=O)(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O	Z3686242206	['Z3686242206', 'rac-N-[(1R,2R)-2-hydroxy-4-[(2-phenyl-1H-imidazol-1-yl)methyl]cyclopentyl]methanesulfonamide', 'Z3686242206', 'rac-N-[(1R,2R)-2-hydroxy-4-[(2-phenyl-1H-imidazol-1-yl)methyl]cyclopentyl]methanesulfonamide', None]	335.130363	0.8587799999999992	both	enamdisc	pluskal_enamine_5007_G19_id
VQHIXCUCOWTTHW-ANGDWKNPSA-N	VQHIXCUCOWTTHW	COC1(CS(=O)(=O)NC2CC(Cn3cccn3)CC2O)CCCCC1	COC1(CS(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CCCCC1	rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-1-(1-methoxycyclohexyl)methanesulfonamide	['rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-1-(1-methoxycyclohexyl)methanesulfonamide']	371.187877	1.2913	both	enamdisc	pluskal_enamine_5007_G19_id
HTYITWQJTXYOQA-UHFFFAOYSA-N	HTYITWQJTXYOQA	COc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1	COc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1	AKOS017454609	['AKOS017454609', 'Z1335064747', '2-[1-[2-(2-Methoxyphenyl)acetyl]piperidin-4-yl]acetic acid', '2-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}acetic acid', 'AKOS017454609', '2-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}acetic acid', None]	291.147058	1.4338799999999998	both	enamdisc	pluskal_enamine_5007_G19_id
DLLGJYVEENBXIF-UHFFFAOYSA-N	DLLGJYVEENBXIF	Cc1ccc(-c2cc(C(=O)NCC3CCCC34NC(=O)NC4=O)c3c(C)noc3n2)cc1	Cc1ccc(-c2cc(C(=O)NCC3CCCC34NC(=O)NC4=O)c3c(C)noc3n2)cc1	Z1303089142	['Z1303089142', 'N-({2,4-dioxo-1,3-diazaspiro[4.4]nonan-6-yl}methyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide', 'Z1303089142', 'N-({2,4-dioxo-1,3-diazaspiro[4.4]nonan-6-yl}methyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide', None]	433.175004	1.6421699999999997	both	enamdisc	pluskal_enamine_5007_G19_id
OEEAMLOWBDRTRE-UHFFFAOYSA-N	OEEAMLOWBDRTRE	O=C(NS(=O)(=O)c1ncc(F)cc1)C1CCCC1	O=C(NS(=O)(=O)c1ncc(F)cc1)C1CCCC1	Z2289408489	['Z2289408489', 'N-[(5-fluoropyridin-2-yl)sulfonyl]cyclopentanecarboxamide', 'Z2289408489', 'N-[(5-fluoropyridin-2-yl)sulfonyl]cyclopentanecarboxamide', None]	272.063091	1.10779	negative	enamdisc	pluskal_enamine_5007_G19_id
FKBQHWIKLPMACY-UHFFFAOYSA-N	FKBQHWIKLPMACY	CCc1c(C(=O)Nc2cccc(-c3nnc(C)n3C)c2)nccc1	CCc1c(C(=O)Nc2cccc(-c3nnc(C)n3C)c2)nccc1	Z1555263419	['Z1555263419', 'N-[3-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-ethylpyridine-2-carboxamide', 'Z1555263419', 'N-[3-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-ethylpyridine-2-carboxamide', None]	321.15896	2.07546	positive	enamdisc	pluskal_enamine_5007_G19_id
KFRGVDPMDPUZJW-UHFFFAOYSA-N	KFRGVDPMDPUZJW	CCOC(C)c1noc(CN2CCN(c3cc(OC)cnc3)CC2)n1	CCOC(C)c1noc(CN2CCN(c3cc(OC)cnc3)CC2)n1	AKOS033927984	['AKOS033927984', 'Z2492075438', '3-(1-Ethoxyethyl)-5-[[4-(5-methoxypyridin-3-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole', '1-{[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methoxypyridin-3-yl)piperazine', 'AKOS033927984', '1-{[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methoxypyridin-3-yl)piperazine', None]	347.19574	0.94046	positive	enamdisc	pluskal_enamine_5007_G19_id
FOPJVMNRXNKNCL-UHFFFAOYSA-N	FOPJVMNRXNKNCL	CN(Cc1nnc2C(=O)N(C)CCn12)C(=O)CC1CCC(C)(C)CC1	CN(Cc1nnc2C(=O)N(C)CCn12)C(=O)CC1CCC(C)(C)CC1	AKOS034061263	['AKOS034061263', 'Z2863938095', '2-(4,4-dimethylcyclohexyl)-N-methyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]acetamide', '2-(4,4-dimethylcyclohexyl)-N-methyl-N-({7-methyl-8-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}methyl)acetamide', 'AKOS034061263', '2-(4,4-dimethylcyclohexyl)-N-methyl-N-({7-methyl-8-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}methyl)acetamide', None]	347.232125	1.819179999999999	both	enamdisc	pluskal_enamine_5007_G20_id
BUNBOUBFBPJDQW-UHFFFAOYSA-N	BUNBOUBFBPJDQW	COc1c(OC)cc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)cc1	COc1c(OC)cc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)cc1	Z565576070	['Z565576070', 'N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide', 'Z565576070', 'N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide', None]	371.19574	0.726460000000001	positive	enamdisc	pluskal_enamine_5007_G20_id
HZQMNWYCMYUADY-VIFPVBQESA-N	HZQMNWYCMYUADY	CC(C)CC(NC(=O)c1cnc2sccn2c1=O)C(=O)O	CC(C)C[C@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O	AKOS010374333	['AKOS010374333', 'Z756438244', '(2S)-4-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid', '(2S)-4-methyl-2-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}formamido)pentanoic acid', 'AKOS010374333', '(2S)-4-methyl-2-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}formamido)pentanoic acid', None]	309.078327	1.61607	both	enamdisc	pluskal_enamine_5007_G20_id
NMRMXCLXYLASKB-UHFFFAOYSA-N	NMRMXCLXYLASKB	Cc1c(NC(=O)N2CCCC2)cc(-c2nnco2)cc1	Cc1c(NC(=O)N2CCCC2)cc(-c2nnco2)cc1	Z1172139453	['Z1172139453', 'N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide', 'Z1172139453', 'N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide', None]	272.127326	1.85738	positive	enamdisc	pluskal_enamine_5007_G20_id
BLGBYXDJULGIBS-UHFFFAOYSA-N	BLGBYXDJULGIBS	O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1cc(F)c(Cl)cc1	O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1cc(F)c(Cl)cc1	Z1547498751	['Z1547498751', 'N-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-4-(4-fluorophenyl)oxane-4-carboxamide', 'Z1547498751', 'N-[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]-4-(4-fluorophenyl)oxane-4-carboxamide', None]	434.120877	3.1527800000000017	both	enamdisc	pluskal_enamine_5007_G20_id
YVYPKRTZQCTXRU-UHFFFAOYSA-N	YVYPKRTZQCTXRU	NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1	NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1	Z2033614083	['Z2033614083', '1-{6-cyclopentylimidazo[2,1-b][1,3,4]thiadiazol-2-yl}-4-hydroxypiperidine-4-carboxamide', 'Z2033614083', '1-{6-cyclopentylimidazo[2,1-b][1,3,4]thiadiazol-2-yl}-4-hydroxypiperidine-4-carboxamide', None]	335.141596	0.6154699999999989	both	enamdisc	pluskal_enamine_5007_G20_id
CQPNHLMWWVMZRW-UHFFFAOYSA-N	CQPNHLMWWVMZRW	O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1	O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1	AKOS033346205	['AKOS033346205', 'Z1443597561', '3-[N-benzyl-1-(oxan-4-yl)formamido]propanoic acid', 'AKOS033346205', '3-[N-benzyl-1-(oxan-4-yl)formamido]propanoic acid', None]	291.147058	1.86179	both	enamdisc	pluskal_enamine_5007_G20_id
QLUVLLCBGNBMBK-UHFFFAOYSA-N	QLUVLLCBGNBMBK	CC(C)N1CCCC(N2CCCC(n3cc(CO)nn3)C2)C1=O	CC(C)N1CCCC(N2CCCC(n3cc(CO)nn3)C2)C1=O	AKOS031926569	"['AKOS031926569', 'Z2219333295', ""3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-1'-(propan-2-yl)-[1,3'-bipiperidin]-2'-one"", 'AKOS031926569', ""3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-1'-(propan-2-yl)-[1,3'-bipiperidin]-2'-one"", None]"	321.216475	0.7519899999999995	positive	enamdisc	pluskal_enamine_5007_G20_id
IUXQCJHIMUEULB-XADZXUCXSA-N	IUXQCJHIMUEULB	O=C(O)C1CC2OCCC2N1C(=O)C1CC2C=CC1CC2	O=C(O)[C@H]1C[C@H]2OCC[C@H]2N1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2	(3aRS,5RS,6aRS)-4-[(1RS&,2RS&,4RS&)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxylic acid	['(3aRS,5RS,6aRS)-4-[(1RS&,2RS&,4RS&)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxylic acid']	291.147058	1.4316999999999998	both	enamdisc	pluskal_enamine_5007_G21_id
XYMUQVSXLHFVCJ-UHFFFAOYSA-N	XYMUQVSXLHFVCJ	COC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1(C)C	COC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1(C)C	Z1374995959	['Z1374995959', 'N1-(3-methoxy-2,2-dimethylcyclobutyl)benzene-1,3-disulfonamide', 'Z1374995959', 'N1-(3-methoxy-2,2-dimethylcyclobutyl)benzene-1,3-disulfonamide', None]	348.081364	0.2097800000000009	negative	enamdisc	pluskal_enamine_5007_G21_id
LBNCRRIVDXBKPN-UHFFFAOYSA-N	LBNCRRIVDXBKPN	NC(=O)c1cccc(CCNC(=O)c2nn(-c3cc(F)ccc3)c(-c3cccs3)n2)c1	NC(=O)c1cccc(CCNC(=O)c2nn(-c3cc(F)ccc3)c(-c3cccs3)n2)c1	Z1024228222	['Z1024228222', 'N-[2-(3-carbamoylphenyl)ethyl]-1-(3-fluorophenyl)-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxamide', 'Z1024228222', 'N-[2-(3-carbamoylphenyl)ethyl]-1-(3-fluorophenyl)-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxamide', None]	435.116524	2.4721400000000004	both	enamdisc	pluskal_enamine_5007_G21_id
ONDKXBSPNWEMOX-UHFFFAOYSA-N	ONDKXBSPNWEMOX	Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1	Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1	Z1223183526	['Z1223183526', '7-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}-1,2,3,4-tetrahydroisoquinolin-1-one', 'Z1223183526', '7-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}-1,2,3,4-tetrahydroisoquinolin-1-one', None]	272.127326	1.2375699999999998	positive	enamdisc	pluskal_enamine_5007_G21_id
BDIVQZWMRCVGEW-UHFFFAOYSA-N	BDIVQZWMRCVGEW	Cc1nc(CNC(=O)c2cncc(-c3ccccc3)c2)cs1	Cc1nc(CNC(=O)c2cncc(-c3ccccc3)c2)cs1	Z1409513618	"['Z1409513618'
 'N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyridine-3-carboxamide']"	309.093583	2.899370000000001	positive	enamdisc	pluskal_enamine_5007_G21_id
VUBOLDQIOHSJJH-UHFFFAOYSA-N	VUBOLDQIOHSJJH	O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F	O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F	N-(1-benzyl-1H-1,2,3-triazol-4-yl)-2-(difluoromethyl)piperidine-1-carboxamide	['N-(1-benzyl-1H-1,2,3-triazol-4-yl)-2-(difluoromethyl)piperidine-1-carboxamide']	335.155767	2.542580000000001	positive	enamdisc	pluskal_enamine_5007_G21_id
VMFBAIZOVWWKOI-UHFFFAOYSA-N	VMFBAIZOVWWKOI	CS(=O)(=O)Nc1cc(F)c(S(=O)(=O)N2CCCC2)cc1	CS(=O)(=O)Nc1cc(F)c(S(=O)(=O)N2CCCC2)cc1	Z827011214	['Z827011214', 'N-(3-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide', 'N-[3-fluoro-4-(pyrrolidine-1-sulfonyl)phenyl]methanesulfonamide', 'Z827011214', 'N-[3-fluoro-4-(pyrrolidine-1-sulfonyl)phenyl]methanesulfonamide', None]	322.045727	0.4930799999999995	negative	enamdisc	pluskal_enamine_5007_G21_id
LYGSVHWWZBZXHG-UHFFFAOYSA-N	LYGSVHWWZBZXHG	COCc1cc(N2CCCC(C(=O)NCC3CC3)C2)c2cc(F)ccc2n1	COCc1cc(N2CCCC(C(=O)NCC3CC3)C2)c2cc(F)ccc2n1	Z2179109073	['Z2179109073', 'N-(cyclopropylmethyl)-1-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]piperidine-3-carboxamide', 'Z2179109073', 'N-(cyclopropylmethyl)-1-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]piperidine-3-carboxamide', None]	371.200905	2.39916	positive	enamdisc	pluskal_enamine_5007_G21_id
GSMMRLPHJNVQAO-UHFFFAOYSA-N	GSMMRLPHJNVQAO	Cc1ncc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)s1	Cc1ncc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)s1	2-{4-hydroxy-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl}-2-methylpropanoic acid	['2-{4-hydroxy-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl}-2-methylpropanoic acid']	348.081364	0.9151999999999996	both	enamdisc	pluskal_enamine_5007_G22_id
YKENEHOALVNULK-UHFFFAOYSA-N	YKENEHOALVNULK	FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12	FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12	Z2218117711	['Z2218117711', '1-cyclopropyl-2-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-7-oxa-2-azaspiro[3.5]nonane', 'Z2218117711', '1-cyclopropyl-2-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-7-oxa-2-azaspiro[3.5]nonane', None]	335.155767	1.80777	positive	enamdisc	pluskal_enamine_5007_G22_id
RBQDSPWDBOODHS-UHFFFAOYSA-N	RBQDSPWDBOODHS	CC(=O)N1CCN(C(=O)c2nc(C)c(C#N)cc2)CC1	CC(=O)N1CCN(C(=O)c2nc(C)c(C#N)cc2)CC1	Z363092812	['Z363092812', '6-(4-acetylpiperazine-1-carbonyl)-2-methylpyridine-3-carbonitrile', 'Z363092812', '6-(4-acetylpiperazine-1-carbonyl)-2-methylpyridine-3-carbonitrile', None]	272.127326	0.4018699999999999	positive	enamdisc	pluskal_enamine_5007_G22_id
DXVMHSBRYVFZGC-UHFFFAOYSA-N	DXVMHSBRYVFZGC	Cc1c(C(=O)NCC(C(=O)N2CCOCC2)c2ccccc2)c(S(N)(=O)=O)c(C)o1	Cc1c(C(=O)NCC(C(=O)N2CCOCC2)c2ccccc2)c(S(N)(=O)=O)c(C)o1	Z1082208132	['Z1082208132', '2,5-dimethyl-N-[3-(morpholin-4-yl)-3-oxo-2-phenylpropyl]-4-sulfamoylfuran-3-carboxamide', 'Z1082208132', '2,5-dimethyl-N-[3-(morpholin-4-yl)-3-oxo-2-phenylpropyl]-4-sulfamoylfuran-3-carboxamide', None]	435.146407	0.5893900000000013	both	enamdisc	pluskal_enamine_5007_G22_id
PPFODGGZSJHRFV-UHFFFAOYSA-N	PPFODGGZSJHRFV	CC(C)c1cc(NS(=O)(=O)c2cccc3c2OCCC3)no1	CC(C)c1cc(NS(=O)(=O)c2cccc3c2OCCC3)no1	N-[5-(propan-2-yl)-1,2-oxazol-3-yl]-3,4-dihydro-2H-1-benzopyran-8-sulfonamide	['N-[5-(propan-2-yl)-1,2-oxazol-3-yl]-3,4-dihydro-2H-1-benzopyran-8-sulfonamide']	322.098728	1.86335	positive	enamdisc	pluskal_enamine_5007_G22_id
URBVDUXUAWLEMD-UHFFFAOYSA-N	URBVDUXUAWLEMD	O=C(CS(=O)(=O)C1CCCC1)NC1CCC(F)(F)CC1	O=C(CS(=O)(=O)C1CCCC1)NC1CCC(F)(F)CC1	Z1537772157	['Z1537772157', '2-(cyclopentanesulfonyl)-N-(4,4-difluorocyclohexyl)acetamide', 'Z1537772157', '2-(cyclopentanesulfonyl)-N-(4,4-difluorocyclohexyl)acetamide', None]	309.121021	2.0379	negative	enamdisc	pluskal_enamine_5007_G22_id
MPTHRYMEZLSXLR-UHFFFAOYSA-N	MPTHRYMEZLSXLR	CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1	CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1	AKOS017454459	['AKOS017454459', '2-[1-(2-phenoxypropanoyl)piperidin-4-yl]acetic acid', 'AKOS017454459', '2-[1-(2-phenoxypropanoyl)piperidin-4-yl]acetic acid', None]	291.147058	1.70479	both	enamdisc	pluskal_enamine_5007_G22_id
ZQUWMUBZVOLRCH-SJLPKXTDSA-N	ZQUWMUBZVOLRCH	CC(=O)NCC1CN(C(=O)c2c(C)n(C(C)C)cc2)CC1c1cncn1C	CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C	Z3333320652	['Z3333320652', 'N-{[(3R,4S)-1-[2-methyl-1-(propan-2-yl)-1H-pyrrole-3-carbonyl]-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]methyl}acetamide', 'Z3333320652', 'N-{[(3R,4S)-1-[2-methyl-1-(propan-2-yl)-1H-pyrrole-3-carbonyl]-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]methyl}acetamide', None]	371.232125	1.93869	both	enamdisc	pluskal_enamine_5007_G22_id
SMDUNIPVYQCCCR-UHFFFAOYSA-N	SMDUNIPVYQCCCR	NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1	NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1	Z961476880	['Z961476880', '4-N-(6-morpholin-4-ylpyridin-3-yl)morpholine-2,4-dicarboxamide', 'N4-[6-(morpholin-4-yl)pyridin-3-yl]morpholine-2,4-dicarboxamide', 'Z961476880', 'N4-[6-(morpholin-4-yl)pyridin-3-yl]morpholine-2,4-dicarboxamide', None]	335.159354	-1.1250199999999977	both	enamdisc	pluskal_enamine_5007_H3_id
PQURJMDEKHOQQI-UHFFFAOYSA-N	PQURJMDEKHOQQI	CC(N)C1CCCN(c2nnc(-c3ccc(Cl)s3)cc2)C1	CC(N)C1CCCN(c2nnc(-c3ccc(Cl)s3)cc2)C1	Z2475559417	['Z2475559417', '1-{1-[6-(5-chlorothiophen-2-yl)pyridazin-3-yl]piperidin-3-yl}ethan-1-amine', 'Z2475559417', '1-{1-[6-(5-chlorothiophen-2-yl)pyridazin-3-yl]piperidin-3-yl}ethan-1-amine', None]	322.101895	2.6614700000000013	positive	enamdisc	pluskal_enamine_5007_H3_id
OEULIPVPDXLVPV-UHFFFAOYSA-N	OEULIPVPDXLVPV	O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl	O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl	Z1570114977	['Z1570114977', '4-[1-(2-chlorophenyl)-1H-1,2,3-triazole-5-amido]cyclohexane-1-carboxylic acid', 'Z1570114977', '4-[1-(2-chlorophenyl)-1H-1,2,3-triazole-5-amido]cyclohexane-1-carboxylic acid', None]	348.098918	2.04918	both	enamdisc	pluskal_enamine_5007_H3_id
DIZMTNPHKWXHNO-UHFFFAOYSA-N	DIZMTNPHKWXHNO	O=C(O)C1CCN(C(=O)C2CC2c2cc3ccccc3cc2)C1	O=C(O)C1CCN(C(=O)C2CC2c2cc3ccccc3cc2)C1	AKOS025622690	['AKOS025622690', 'Z1455175506', '1-[2-(naphthalen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid', 'AKOS025622690', '1-[2-(naphthalen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid', None]	309.136493	2.39327	both	enamdisc	pluskal_enamine_5007_H3_id
DNWUZEHEXKPYDT-MRXNPFEDSA-N	DNWUZEHEXKPYDT	Cc1c(C)c(N2CCC(N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1	Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1	Z3686912924	['Z3686912924', '(3R)-1-(5,6-dimethyl-2-{9-oxa-1-azaspiro[5.5]undec-3-ene-1-carbonyl}pyrimidin-4-yl)pyrrolidin-3-amine', 'Z3686912924', '(3R)-1-(5,6-dimethyl-2-{9-oxa-1-azaspiro[5.5]undec-3-ene-1-carbonyl}pyrimidin-4-yl)pyrrolidin-3-amine', None]	371.232125	1.0374000000000003	positive	enamdisc	pluskal_enamine_5007_H3_id
DBWJBRDWFNMUND-UHFFFAOYSA-N	DBWJBRDWFNMUND	Cc1nn(C(C)(C)C)c2c1c(C(=O)Nc1cc3c(cc1)N(C)C(=O)CO3)cc(C(C)C)n2	Cc1nn(C(C)(C)C)c2c1c(C(=O)Nc1cc3c(cc1)N(C)C(=O)CO3)cc(C(C)C)n2	Z1985534525	['Z1985534525', '1-tert-butyl-3-methyl-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', 'Z1985534525', '1-tert-butyl-3-methyl-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', None]	435.22704	2.40944	both	enamdisc	pluskal_enamine_5007_H3_id
PTEGHCFINUVULS-UHFFFAOYSA-N	PTEGHCFINUVULS	C1CC2COC(c3noc(C4CC45CCOC5)n3)CN2C1	C1CC2COC(c3noc(C4CC45CCOC5)n3)CN2C1	AKOS031847073	['AKOS031847073', 'Z2159041063', '3-{hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl}-5-{5-oxaspiro[2.4]heptan-1-yl}-1,2,4-oxadiazole', 'AKOS031847073', '3-{hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl}-5-{5-oxaspiro[2.4]heptan-1-yl}-1,2,4-oxadiazole', None]	291.158292	1.38988	positive	enamdisc	pluskal_enamine_5007_H3_id
XIARDYJLCUCCCE-UHFFFAOYSA-N	XIARDYJLCUCCCE	O=C(NCCc1cc2c(cc1)[nH]cc2)C1(O)CCCC1	O=C(NCCc1cc2c(cc1)[nH]cc2)C1(O)CCCC1	AKOS033723574	"['AKOS033723574' 'Z1998334279'
 '1-hydroxy-N-[2-(1H-indol-5-yl)ethyl]cyclopentane-1-carboxamide']"	272.152478	1.6485699999999996	both	enamdisc	pluskal_enamine_5007_H3_id
RANPFAXJXYBGNQ-UHFFFAOYSA-N	RANPFAXJXYBGNQ	O=C1NCCN1c1cccc(NC(=O)C2(c3ccccc3)CCC2)c1	O=C1NCCN1c1cccc(NC(=O)C2(c3ccccc3)CCC2)c1	Z423125422	['Z423125422', 'N-[3-(2-oxoimidazolidin-1-yl)phenyl]-1-phenylcyclobutane-1-carboxamide', 'Z423125422', 'N-[3-(2-oxoimidazolidin-1-yl)phenyl]-1-phenylcyclobutane-1-carboxamide', None]	335.163377	2.4606700000000004	both	enamdisc	pluskal_enamine_5007_H4_id
VDICCQZYLVVTQH-UHFFFAOYSA-N	VDICCQZYLVVTQH	O=C(O)C(CNC(=O)C1CCCCO1)Cc1cc(F)ccc1	O=C(O)C(CNC(=O)C1CCCCO1)Cc1cc(F)ccc1	Z1545231345	['Z1545231345', '2-[(3-fluorophenyl)methyl]-3-[(oxan-2-yl)formamido]propanoic acid', 'Z1545231345', '2-[(3-fluorophenyl)methyl]-3-[(oxan-2-yl)formamido]propanoic acid', None]	309.137636	1.6995899999999995	both	enamdisc	pluskal_enamine_5007_H4_id
SVYPWYJFUJVOJW-UHFFFAOYSA-N	SVYPWYJFUJVOJW	CC(=O)N(CC1CCCN1C(=O)Cc1nocc1)C1CC1	CC(=O)N(CC1CCCN1C(=O)Cc1nocc1)C1CC1	AKOS031385259	['AKOS031385259', 'Z1760194103', 'N-cyclopropyl-N-({1-[2-(1,2-oxazol-3-yl)acetyl]pyrrolidin-2-yl}methyl)acetamide', 'AKOS031385259', 'N-cyclopropyl-N-({1-[2-(1,2-oxazol-3-yl)acetyl]pyrrolidin-2-yl}methyl)acetamide', None]	291.158292	1.1642899999999996	positive	enamdisc	pluskal_enamine_5007_H4_id
CIMCBPPNBONEQH-UHFFFAOYSA-N	CIMCBPPNBONEQH	COc1cc(OC)c(C2CCCN2Cc2nc(C(=O)O)cs2)cc1	COc1cc(OC)c(C2CCCN2Cc2nc(C(=O)O)cs2)cc1	AKOS033925999	['AKOS033925999', 'Z2482858201', '2-{[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,3-thiazole-4-carboxylic acid', 'AKOS033925999', '2-{[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,3-thiazole-4-carboxylic acid', None]	348.114378	2.10665	positive	enamdisc	pluskal_enamine_5007_H4_id
RYVKERUNKNIMRN-UHFFFAOYSA-N	RYVKERUNKNIMRN	CCCC(NC(=O)c1cnc2snc(C)c2c1)C(=O)Nc1cccc(N2CCCC2)c1	CCCC(NC(=O)c1cnc2snc(C)c2c1)C(=O)Nc1cccc(N2CCCC2)c1	2-({3-methyl-[1,2]thiazolo[5,4-b]pyridin-5-yl}formamido)-N-[3-(pyrrolidin-1-yl)phenyl]pentanamide	['2-({3-methyl-[1,2]thiazolo[5,4-b]pyridin-5-yl}formamido)-N-[3-(pyrrolidin-1-yl)phenyl]pentanamide']	437.188546	2.8380600000000014	both	enamdisc	pluskal_enamine_5007_H4_id
PDSKBSTTYHYDFP-UHFFFAOYSA-N	PDSKBSTTYHYDFP	CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F	CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F	Z2869375141	['Z2869375141', '2-{[(3-phenyl-1,2-thiazol-4-yl)carbamoyl]amino}-N-(2,2,2-trifluoroethyl)propanamide', 'Z2869375141', '2-{[(3-phenyl-1,2-thiazol-4-yl)carbamoyl]amino}-N-(2,2,2-trifluoroethyl)propanamide', None]	372.086781	2.23797	both	enamdisc	pluskal_enamine_5007_H4_id
GDAGGRXTMXWYAH-UHFFFAOYSA-N	GDAGGRXTMXWYAH	Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1	Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1	Z940932460	['Z940932460', 'N-[(pyridin-3-yl)methyl]-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide', 'Z940932460', 'N-[(pyridin-3-yl)methyl]-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide', None]	272.163711	1.6329999999999996	positive	enamdisc	pluskal_enamine_5007_H4_id
HUVHINOXOOHFLT-UHFFFAOYSA-N	HUVHINOXOOHFLT	O=c1[nH]c(C2CC2)nc2c1CN(c1ncc(C(F)(F)F)cc1)C2	O=c1[nH]c(C2CC2)nc2c1CN(c1ncc(C(F)(F)F)cc1)C2	AKOS034046941	['AKOS034046941', 'Z2832191156', '2-cyclopropyl-6-[5-(trifluoromethyl)pyridin-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol', 'AKOS034046941', '2-cyclopropyl-6-[5-(trifluoromethyl)pyridin-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol', None]	322.104146	2.881740000000001	both	enamdisc	pluskal_enamine_5007_H4_id
PNEJESWGOJZLAA-INIZCTEOSA-N	PNEJESWGOJZLAA	Cc1nc(C)c(C(=O)N2Cc3ccccc3CC2C(N)=O)cc1	Cc1nc(C)c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1	AKOS034828315	['AKOS034828315', 'Z843515024', '(3S)-2-(2,6-dimethylpyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'AKOS034828315', '(3S)-2-(2,6-dimethylpyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	309.147727	1.4772899999999998	positive	enamdisc	pluskal_enamine_5007_H5_id
MTGXINXJWLYWCG-UHFFFAOYSA-N	MTGXINXJWLYWCG	CC(Cc1cscc1)NC(=O)NCc1cn(C2CC2)c(=O)[nH]c1=O	CC(Cc1cscc1)NC(=O)NCc1cn(C2CC2)c(=O)[nH]c1=O	AKOS034054667	['AKOS034054667', 'Z2853237512', '1-[(1-Cyclopropyl-2,4-dioxopyrimidin-5-yl)methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea', '1-[(1-cyclopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-[1-(thiophen-3-yl)propan-2-yl]urea', 'AKOS034054667', '1-[(1-cyclopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-[1-(thiophen-3-yl)propan-2-yl]urea', None]	348.125611	3.0537600000000014	both	enamdisc	pluskal_enamine_5007_H5_id
KEIZHBJWJWVQTN-UHFFFAOYSA-N	KEIZHBJWJWVQTN	CCC1(C)NC(=O)N(CC(=O)Nc2cc3c(cc2)N(C(C)=O)CCC3)C1=O	CCC1(C)NC(=O)N(CC(=O)Nc2cc3c(cc2)N(C(C)=O)CCC3)C1=O	Z1022206242	['Z1022206242', 'N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide', 'N-(1-acetyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide', 'Z1022206242', 'N-(1-acetyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide', None]	372.179755	0.8287699999999996	both	enamdisc	pluskal_enamine_5007_H5_id
MXSIUCVWKVIBIX-UHFFFAOYSA-N	MXSIUCVWKVIBIX	CC(C)(N)c1nocc1C(=O)N1CCC2(CCCCC2)C1	CC(C)(N)c1nocc1C(=O)N1CCC2(CCCCC2)C1	Z2503821181	['Z2503821181', '2-(4-{2-azaspiro[4.5]decane-2-carbonyl}-1,2-oxazol-3-yl)propan-2-amine', 'Z2503821181', '2-(4-{2-azaspiro[4.5]decane-2-carbonyl}-1,2-oxazol-3-yl)propan-2-amine', None]	291.194677	2.5553800000000004	positive	enamdisc	pluskal_enamine_5007_H5_id
WHBUPHVQKWHJNS-UHFFFAOYSA-N	WHBUPHVQKWHJNS	CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1	CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1	Z2228882566	['Z2228882566', 'N-(2,3-dihydro-1H-inden-2-yl)-N,1-dimethyl-5-oxo-1H,4H,5H-imidazo[4,5-b]pyridine-7-carboxamide', 'Z2228882566', 'N-(2,3-dihydro-1H-inden-2-yl)-N,1-dimethyl-5-oxo-1H,4H,5H-imidazo[4,5-b]pyridine-7-carboxamide', None]	322.142976	1.80834	positive	enamdisc	pluskal_enamine_5007_H5_id
SVIRDPGSLUIQPZ-UHFFFAOYSA-N	SVIRDPGSLUIQPZ	CS(=O)(=O)c1c(Cl)ccc(C(=O)NC2CC2)c1	CS(=O)(=O)c1c(Cl)ccc(C(=O)NC2CC2)c1	4-chloro-N-cyclopropyl-3-methanesulfonylbenzamide	"['4-chloro-N-cyclopropyl-3-methanesulfonylbenzamide' 'AKOS008922229'
 '4-chloro-N-cyclopropyl-3-methylsulfonylbenzamide' 'Z30840578']"	273.022642	1.4729800000000002	both	enamdisc	pluskal_enamine_5007_H5_id
HLOQDTZCCKENHG-JDBFWQQPSA-N	HLOQDTZCCKENHG	O=C(NC1CC(Cn2ccnc2)CC1O)c1cc2ccccc2cc1	O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cc2ccccc2cc1	Z3687055374	['Z3687055374', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]naphthalene-2-carboxamide', 'Z3687055374', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]naphthalene-2-carboxamide', None]	335.163377	2.1226699999999994	both	enamdisc	pluskal_enamine_5007_H5_id
YYMMJQFTIAXZON-UHFFFAOYSA-N	YYMMJQFTIAXZON	Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3(c4ccc(F)cc4)CCOCC3)c2C)n1	Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3(c4ccc(F)cc4)CCOCC3)c2C)n1	Z1147947782	['Z1147947782', '2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-N-[4-(4-fluorophenyl)oxan-4-yl]acetamide', 'Z1147947782', '2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-N-[4-(4-fluorophenyl)oxan-4-yl]acetamide', None]	437.222703	2.8814100000000007	both	enamdisc	pluskal_enamine_5007_H5_id
YXHCGSQJGGAPQU-UHFFFAOYSA-N	YXHCGSQJGGAPQU	CCn1cc(NC(=O)c2ccc(Cl)cc2)c(C(N)=O)n1	CCn1cc(NC(=O)c2ccc(Cl)cc2)c(C(N)=O)n1	AKOS003748772	['AKOS003748772', 'Z1913895131', '4-[(4-CHLOROBENZOYL)AMINO]-1-ETHYL-1H-PYRAZOLE-3-CARBOXAMIDE', '4-(4-chlorobenzamido)-1-ethyl-1H-pyrazole-3-carboxamide', 'AKOS003748772', '4-(4-chlorobenzamido)-1-ethyl-1H-pyrazole-3-carboxamide', None]	292.072703	1.41757	positive	enamdisc	pluskal_enamine_5007_H6_id
YEAPYLFCLWTMFX-UHFFFAOYSA-N	YEAPYLFCLWTMFX	CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C	CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C	Z1329864927	['Z1329864927', 'N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-3-methyl-2-(phenylformamido)butanamide', 'Z1329864927', 'N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-3-methyl-2-(phenylformamido)butanamide', None]	372.179755	1.84516	both	enamdisc	pluskal_enamine_5007_H6_id
IRHSNOKLWWUDGH-UHFFFAOYSA-N	IRHSNOKLWWUDGH	CCS(=O)(=O)NC(C(=O)O)c1cc(OC)ccc1	CCS(=O)(=O)NC(C(=O)O)c1cc(OC)ccc1	Z1738487383	['Z1738487383', '2-ethanesulfonamido-2-(3-methoxyphenyl)acetic acid', 'Z1738487383', '2-ethanesulfonamido-2-(3-methoxyphenyl)acetic acid', None]	273.067094	0.2430799999999999	negative	enamdisc	pluskal_enamine_5007_H6_id
PEVGJGGCXDSXTO-UHFFFAOYSA-N	PEVGJGGCXDSXTO	NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)s1	NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)s1	Z99375536	['Z99375536', '2-(5-phenyl-1,3-oxazol-2-yl)-N-[(5-sulfamoylthiophen-2-yl)methyl]benzamide', 'Z99375536', '2-(5-phenyl-1,3-oxazol-2-yl)-N-[(5-sulfamoylthiophen-2-yl)methyl]benzamide', None]	439.066048	2.670030000000001	both	enamdisc	pluskal_enamine_5007_H6_id
HQSOTDMZSLMSTN-UHFFFAOYSA-N	HQSOTDMZSLMSTN	Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1	Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1	AKOS033008432	"['AKOS033008432', 'Z1050888562', ""3-(2-{[1,3'-bipyrrolidin]-1'-yl}-2-oxoethyl)-4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-one"", 'AKOS033008432', ""3-(2-{[1,3'-bipyrrolidin]-1'-yl}-2-oxoethyl)-4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-one"", None]"	309.151098	2.01381	positive	enamdisc	pluskal_enamine_5007_H6_id
GJWNFDRXLIZVDX-UHFFFAOYSA-N	GJWNFDRXLIZVDX	Cn1ccc(CNS(=O)(=O)c2cc3c(cc2)NC(=O)CC3(C)C)n1	Cn1ccc(CNS(=O)(=O)c2cc3c(cc2)NC(=O)CC3(C)C)n1	Z3008823572	['Z3008823572', '4,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1,3-dihydroquinoline-6-sulfonamide', '4,4-dimethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide', 'Z3008823572', '4,4-dimethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide', None]	348.125611	0.92036	both	enamdisc	pluskal_enamine_5007_H6_id
OQGYNUJRZYNHMY-UHFFFAOYSA-N	OQGYNUJRZYNHMY	Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1	Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1	Z3052901268	['Z3052901268', '3-[5-(4,5-dimethylfuran-2-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine', 'Z3052901268', '3-[5-(4,5-dimethylfuran-2-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine', None]	322.142976	2.4741800000000005	both	enamdisc	pluskal_enamine_5007_H6_id
HGTIWFYIKOCFKN-UHFFFAOYSA-N	HGTIWFYIKOCFKN	CN(C)C(=O)CCNC(=O)N1CCC(Cc2cc(F)ccc2)CC1	CN(C)C(=O)CCNC(=O)N1CCC(Cc2cc(F)ccc2)CC1	Z552375802	['Z552375802', '3-({4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}amino)-N,N-dimethylpropanamide', 'Z552375802', '3-({4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}amino)-N,N-dimethylpropanamide', None]	335.200905	2.2133899999999995	positive	enamdisc	pluskal_enamine_5007_H6_id
NIUVFVJITIYUEH-UHFFFAOYSA-N	NIUVFVJITIYUEH	COC(=O)c1ccc(S(=O)(=O)NC2CCCC2)o1	COC(=O)c1ccc(S(=O)(=O)NC2CCCC2)o1	Z1152168027	['Z1152168027' 'methyl 5-(cyclopentylsulfamoyl)furan-2-carboxylate']	273.067094	1.12438	missing	enamdisc	pluskal_enamine_5007_H7_id
OJGILYAJLWGWCJ-UHFFFAOYSA-N	OJGILYAJLWGWCJ	NC(=O)C1CCN(c2nnc(-c3cc(Br)ccc3)n2Cc2ccccc2)CC1	NC(=O)C1CCN(c2nnc(-c3cc(Br)ccc3)n2Cc2ccccc2)CC1	Z2019790717	['Z2019790717', '1-[4-benzyl-5-(3-bromophenyl)-4H-1,2,4-triazol-3-yl]piperidine-4-carboxamide', 'Z2019790717', '1-[4-benzyl-5-(3-bromophenyl)-4H-1,2,4-triazol-3-yl]piperidine-4-carboxamide', None]	439.100772	2.642260000000001	both	enamdisc	pluskal_enamine_5007_H7_id
RELZOGXVGRRULI-UHFFFAOYSA-N	RELZOGXVGRRULI	NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1	NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1	Z1188490439	['Z1188490439', 'N-(5-carbamoyl-1,3-thiazol-2-yl)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide', 'Z1188490439', 'N-(5-carbamoyl-1,3-thiazol-2-yl)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide', None]	336.086781	1.0194799999999995	both	enamdisc	pluskal_enamine_5007_H7_id
WTTLCLKIKQXEHR-UHFFFAOYSA-N	WTTLCLKIKQXEHR	CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1	CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1	Z2096431059	['Z2096431059', '5-[(2-cyclobutylpyrrolidin-1-yl)sulfonyl]-N,N-dimethylpyridin-2-amine', 'Z2096431059', '5-[(2-cyclobutylpyrrolidin-1-yl)sulfonyl]-N,N-dimethylpyridin-2-amine', None]	309.151098	1.6121799999999995	positive	enamdisc	pluskal_enamine_5007_H7_id
RHYRGGHFPVARSN-UHFFFAOYSA-N	RHYRGGHFPVARSN	Cc1c(C)cc(S(=O)(=O)Nc2nocc2C2CC2)cc1	Cc1c(C)cc(S(=O)(=O)Nc2nocc2C2CC2)cc1	AKOS034047100	['AKOS034047100', 'Z2832198117', 'N-(4-cyclopropyl-1,2-oxazol-3-yl)-3,4-dimethylbenzene-1-sulfonamide', 'AKOS034047100', 'N-(4-cyclopropyl-1,2-oxazol-3-yl)-3,4-dimethylbenzene-1-sulfonamide', None]	292.088163	2.31689	both	enamdisc	pluskal_enamine_5007_H7_id
RUJRGQVURMAMMD-UHFFFAOYSA-N	RUJRGQVURMAMMD	CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1	CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1	AKOS031971352	['AKOS031971352', 'Z2270984005', '2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-[4-(4-methylpiperidin-1-yl)cyclohexyl]acetamide', 'AKOS031971352', '2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-[4-(4-methylpiperidin-1-yl)cyclohexyl]acetamide', None]	372.241293	2.4509800000000004	positive	enamdisc	pluskal_enamine_5007_H7_id
HZNNZCOMRCNLFV-UHFFFAOYSA-N	HZNNZCOMRCNLFV	CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1	CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1	AKOS026384569	['AKOS026384569', 'Z852069346', '3-(1-{2-[(furan-2-yl)formamido]propanoyl}piperidin-3-yl)propanoic acid', 'AKOS026384569', '3-(1-{2-[(furan-2-yl)formamido]propanoyl}piperidin-3-yl)propanoic acid', None]	322.152872	1.44659	both	enamdisc	pluskal_enamine_5007_H7_id
LXEQIQHOSMJOPN-UHFFFAOYSA-N	LXEQIQHOSMJOPN	Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21	Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21	Z1539144733	['Z1539144733', '4-cyclopentyl-N-[(1-methyl-1H-indol-3-yl)sulfonyl]butanamide', 'Z1539144733', '4-cyclopentyl-N-[(1-methyl-1H-indol-3-yl)sulfonyl]butanamide', None]	348.150764	2.807270000000001	both	enamdisc	pluskal_enamine_5007_H7_id
FKMCUKYGDBGFNA-UHFFFAOYSA-N	FKMCUKYGDBGFNA	CC1(C)C(=O)Nc2c1cc(C(=O)N1CCC(S(C)(=O)=O)C1)cc2	CC1(C)C(=O)Nc2c1cc(C(=O)N1CCC(S(C)(=O)=O)C1)cc2	Z2004654274	['Z2004654274', '3,3-dimethyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1H-indol-2-one', '5-(3-methanesulfonylpyrrolidine-1-carbonyl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-one', 'Z2004654274', '5-(3-methanesulfonylpyrrolidine-1-carbonyl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-one', None]	336.114378	0.6853700000000003	both	enamdisc	pluskal_enamine_5007_H8_id
IUDXDFAYIBJRKP-UHFFFAOYSA-N	IUDXDFAYIBJRKP	NC(=O)c1c(N2CCC(c3nnc4ccccn34)CC2)ccnc1	NC(=O)c1c(N2CCC(c3nnc4ccccn34)CC2)ccnc1	4-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyridine-3-carboxamide	['4-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyridine-3-carboxamide']	322.154209	0.9029599999999992	both	enamdisc	pluskal_enamine_5007_H8_id
QTVPQTHSUYRJGB-UHFFFAOYSA-N	QTVPQTHSUYRJGB	CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1	CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1	Z2154338708	['Z2154338708', '5-fluoro-2-(2-propyl-1,3-oxazol-4-yl)-3,4-dihydroquinazolin-4-one', 'Z2154338708', '5-fluoro-2-(2-propyl-1,3-oxazol-4-yl)-3,4-dihydroquinazolin-4-one', None]	273.091355	2.7064400000000006	positive	enamdisc	pluskal_enamine_5007_H8_id
DBRCTMZJQZQSJQ-UHFFFAOYSA-N	DBRCTMZJQZQSJQ	CC(NC(=O)c1ccc(Nc2ncccn2)cc1)C(O)c1ccccc1	CC(NC(=O)c1ccc(Nc2ncccn2)cc1)C(O)c1ccccc1	Z2177543090	['Z2177543090', 'N-(1-hydroxy-1-phenylpropan-2-yl)-4-[(pyrimidin-2-yl)amino]benzamide', 'Z2177543090', 'N-(1-hydroxy-1-phenylpropan-2-yl)-4-[(pyrimidin-2-yl)amino]benzamide', None]	348.158626	2.20146	both	enamdisc	pluskal_enamine_5007_H8_id
WOEIKXDOGXJGIR-UHFFFAOYSA-N	WOEIKXDOGXJGIR	Cc1cc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)ccc1	Cc1cc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)ccc1	Z1151714823	['Z1151714823', '5-(3-{9-azatricyclo[9.4.0.0,2,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-yl}-3-oxopropyl)-3-(3-methylphenyl)imidazolidine-2,4-dione', 'Z1151714823', '5-(3-{9-azatricyclo[9.4.0.0,2,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-yl}-3-oxopropyl)-3-(3-methylphenyl)imidazolidine-2,4-dione', None]	439.189592	3.4846600000000025	both	enamdisc	pluskal_enamine_5007_H8_id
AFDBULDXOUDVIX-UHFFFAOYSA-N	AFDBULDXOUDVIX	Cc1nn(C)c(C(=O)NCCc2nn(-c3ccccc3)cc2)c1	Cc1nn(C)c(C(=O)NCCc2nn(-c3ccccc3)cc2)c1	Z993408906	['Z993408906', '1,3-dimethyl-N-[2-(1-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide', 'Z993408906', '1,3-dimethyl-N-[2-(1-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide', None]	309.15896	1.5325799999999994	positive	enamdisc	pluskal_enamine_5007_H8_id
GSZBBPCAWXMFQQ-UHFFFAOYSA-N	GSZBBPCAWXMFQQ	O=C1CCC(NC(=O)CCSc2ccccc2)C(=O)N1	O=C1CCC(NC(=O)CCSc2ccccc2)C(=O)N1	AKOS015297386	['AKOS015297386', 'N-(2,6-dioxopiperidin-3-yl)-3-phenylsulfanylpropanamide', 'Z1269640038', 'N-(2,6-dioxopiperidin-3-yl)-3-(phenylsulfanyl)propanamide', 'AKOS015297386', 'N-(2,6-dioxopiperidin-3-yl)-3-(phenylsulfanyl)propanamide', None]	292.088163	0.98219	negative	enamdisc	pluskal_enamine_5007_H8_id
RHLRLLUIGXOMLE-UHFFFAOYSA-N	RHLRLLUIGXOMLE	O=C(Cc1csc(-c2cccs2)n1)N1CCC(Cn2ccnn2)CC1	O=C(Cc1csc(-c2cccs2)n1)N1CCC(Cn2ccnn2)CC1	AKOS033384355	['AKOS033384355', 'Z1506179864', '2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]-1-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethan-1-one', 'AKOS033384355', '2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]-1-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethan-1-one', None]	373.103102	2.5096700000000007	positive	enamdisc	pluskal_enamine_5007_H8_id
VOKLDTLWVDHMCQ-UHFFFAOYSA-N	VOKLDTLWVDHMCQ	O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1	O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1	Z1081054066	['Z1081054066', '2-(6-chloro-1H-indol-3-yl)-N-[(oxolan-3-yl)methyl]acetamide', 'Z1081054066', '2-(6-chloro-1H-indol-3-yl)-N-[(oxolan-3-yl)methyl]acetamide', None]	292.097855	2.03337	both	enamdisc	pluskal_enamine_5007_H9_id
VSTUKPMIIHSDMQ-UHFFFAOYSA-N	VSTUKPMIIHSDMQ	CCn1nc(C)c(CC(=O)NC(C)(C)CCC(=O)OC)c1C	CCn1nc(C)c(CC(=O)NC(C)(C)CCC(=O)OC)c1C	Z2221267785	['Z2221267785', 'methyl 4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamido]-4-methylpentanoate', 'Z2221267785', 'methyl 4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamido]-4-methylpentanoate', None]	309.205242	1.7462099999999994	positive	enamdisc	pluskal_enamine_5007_H9_id
SOTCXJMWNTYDIP-UHFFFAOYSA-N	SOTCXJMWNTYDIP	Cc1nn(C)c(N2CCC(N3CC(CO)OC(C)(C)C3)C2=O)c1	Cc1nn(C)c(N2CCC(N3CC(CO)OC(C)(C)C3)C2=O)c1	Z1753047640	['Z1753047640', '1-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrrolidin-2-one', 'Z1753047640', '1-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrrolidin-2-one', None]	322.200491	-0.1297999999999985	positive	enamdisc	pluskal_enamine_5007_H9_id
DOKVMKMAMCFILQ-UHFFFAOYSA-N	DOKVMKMAMCFILQ	CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3	CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3	Z414247896	"['Z414247896', ""N-(3-carbamoyl-4-fluorophenyl)-6-methyl-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide"", 'Z414247896', ""N-(3-carbamoyl-4-fluorophenyl)-6-methyl-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide"", None]"	439.190735	2.646740000000001	both	enamdisc	pluskal_enamine_5007_H9_id
PRDCCZLUTXQLIU-UHFFFAOYSA-N	PRDCCZLUTXQLIU	O=C(NS(=O)(=O)c1cc2c(cc1)CCCC2)C(F)(F)C1CCOCC1	O=C(NS(=O)(=O)c1cc2c(cc1)CCCC2)C(F)(F)C1CCOCC1	2,2-difluoro-2-(oxan-4-yl)-N-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)acetamide	['2,2-difluoro-2-(oxan-4-yl)-N-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)acetamide']	373.115936	2.214770000000001	negative	enamdisc	pluskal_enamine_5007_H9_id
TZJKHRVXHXQKIV-UHFFFAOYSA-N	TZJKHRVXHXQKIV	O=C(O)C1CCCN(C(=O)c2cn(C(F)F)nc2)C1	O=C(O)C1CCCN(C(=O)c2cn(C(F)F)nc2)C1	AKOS034017481	['AKOS034017481', '1-[1-(difluoromethyl)-1H-pyrazole-4-carbonyl]piperidine-3-carboxylic acid', 'AKOS034017481', '1-[1-(difluoromethyl)-1H-pyrazole-4-carbonyl]piperidine-3-carboxylic acid', None]	273.092498	1.16029	both	enamdisc	pluskal_enamine_5007_H9_id
KSEKASKOFOZKCU-UHFFFAOYSA-N	KSEKASKOFOZKCU	Cc1c(N(C)C)cc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1	Cc1c(N(C)C)cc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1	Z1517839764	['Z1517839764', 'N,N,2-trimethyl-5-{[3-(1-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]sulfonyl}aniline', 'Z1517839764', 'N,N,2-trimethyl-5-{[3-(1-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]sulfonyl}aniline', None]	348.161997	1.3746799999999997	positive	enamdisc	pluskal_enamine_5007_H9_id
XTFYXINARGAQCQ-LSDHHAIUSA-N	XTFYXINARGAQCQ	N#Cc1cc(F)c(N2CCC(C3CCC(C(=O)O)O3)CC2)c(F)c1	N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1	(2R,5S)-5-[1-(4-cyano-2,6-difluorophenyl)piperidin-4-yl]oxolane-2-carboxylic acid	['(2R,5S)-5-[1-(4-cyano-2,6-difluorophenyl)piperidin-4-yl]oxolane-2-carboxylic acid']	336.128549	2.24976	both	enamdisc	pluskal_enamine_5007_H9_id
MJNYOSQZRPEIGE-UHFFFAOYSA-N	MJNYOSQZRPEIGE	O=C(Nc1ccc(-c2cnc[nH]2)cc1)C1CCN(c2nccnc2)CC1	O=C(Nc1ccc(-c2cnc[nH]2)cc1)C1CCN(c2nccnc2)CC1	AKOS034485956	['AKOS034485956', 'Z608796840', 'N-[4-(1H-imidazol-4-yl)phenyl]-1-(pyrazin-2-yl)piperidine-4-carboxamide', 'AKOS034485956', 'N-[4-(1H-imidazol-4-yl)phenyl]-1-(pyrazin-2-yl)piperidine-4-carboxamide', None]	348.169859	1.5805599999999995	both	enamdisc	pluskal_enamine_5007_H10_id
MYXMBOSNFBOYHG-UHFFFAOYSA-N	MYXMBOSNFBOYHG	O=S(=O)(NC1CCC(O)CC1)c1c(Cl)cccc1Cl	O=S(=O)(NC1CCC(O)CC1)c1c(Cl)cccc1Cl	AKOS005885796	['AKOS005885796', '2,6-dichloro-N-[(1r,4r)-4-hydroxycyclohexyl]benzene-1-sulfonamide', 'AKOS005885796', '2,6-dichloro-N-[(1r,4r)-4-hydroxycyclohexyl]benzene-1-sulfonamide', None]	323.01497	2.4671900000000004	missing	enamdisc	pluskal_enamine_5007_H10_id
XBDQFDSYDNKKKA-UHFFFAOYSA-N	XBDQFDSYDNKKKA	CC(O)CC1CCCN1C(=O)C1CCN(c2ccccc2Cl)C1	CC(O)CC1CCCN1C(=O)C1CCN(c2ccccc2Cl)C1	AKOS033784587	['AKOS033784587', '1-{1-[1-(2-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-2-yl}propan-2-ol', 'AKOS033784587', '1-{1-[1-(2-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-2-yl}propan-2-ol', None]	336.160456	2.5475900000000005	positive	enamdisc	pluskal_enamine_5007_H10_id
ZUHBDXQAWNLSTF-SECBINFHSA-N	ZUHBDXQAWNLSTF	COC(=O)c1c(NC(=O)C(C)c2ccccc2)cn[nH]1	COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1	Z1952965817	['Z1952965817', 'methyl 4-[(2R)-2-phenylpropanamido]-1H-pyrazole-3-carboxylate', 'Z1952965817', 'methyl 4-[(2R)-2-phenylpropanamido]-1H-pyrazole-3-carboxylate', None]	273.111341	1.4484699999999997	both	enamdisc	pluskal_enamine_5007_H10_id
IIDKURDMRMFCII-UHFFFAOYSA-N	IIDKURDMRMFCII	CC1(C)CN(CCNc2nc(C(F)(F)F)ns2)CCO1	CC1(C)CN(CCNc2nc(C(F)(F)F)ns2)CCO1	Z2090452212	['Z2090452212', 'N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine', 'Z2090452212', 'N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine', None]	310.107517	1.6442800000000002	both	enamdisc	pluskal_enamine_5007_H10_id
PJIAIUOIFABYEP-UHFFFAOYSA-N	PJIAIUOIFABYEP	O=C1CCCCN1C1CCN(S(=O)(=O)c2cc3c(nc2)onc3-c2ccccc2)CC1	O=C1CCCCN1C1CCN(S(=O)(=O)c2cc3c(nc2)onc3-c2ccccc2)CC1	Z2169889824	"['Z2169889824', ""1'-({3-phenyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}sulfonyl)-[1,4'-bipiperidin]-2-one"", 'Z2169889824', ""1'-({3-phenyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}sulfonyl)-[1,4'-bipiperidin]-2-one"", None]"	440.151826	2.1389499999999995	both	enamdisc	pluskal_enamine_5007_H10_id
QEBTWEBBKJQMSA-UHFFFAOYSA-N	QEBTWEBBKJQMSA	NC(=O)c1c2nccc(C(=O)N3C4C=C(c5ccccc5)CC3CC4)n2nc1	NC(=O)c1c2nccc(C(=O)N3C4C=C(c5ccccc5)CC3CC4)n2nc1	Z2004573921	['Z2004573921', '7-{3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Z2004573921', '7-{3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	373.153875	1.9103600000000005	positive	enamdisc	pluskal_enamine_5007_H10_id
QQBHZJWDKWRPFP-UHFFFAOYSA-N	QQBHZJWDKWRPFP	CCc1cc(NCc2cnc(S(C)(=O)=O)cc2)ncn1	CCc1cc(NCc2cnc(S(C)(=O)=O)cc2)ncn1	AKOS034073710	['AKOS034073710', '6-ethyl-N-[(6-methanesulfonylpyridin-3-yl)methyl]pyrimidin-4-amine', 'AKOS034073710', '6-ethyl-N-[(6-methanesulfonylpyridin-3-yl)methyl]pyrimidin-4-amine', None]	292.099397	0.8515599999999999	both	enamdisc	pluskal_enamine_5007_H10_id
RNEMWBCSKAWAEN-UHFFFAOYSA-N	RNEMWBCSKAWAEN	Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1	Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1	Z2442311464	['Z2442311464', '1-{3-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}-5-azaspiro[2.4]heptane', 'Z2442311464', '1-{3-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}-5-azaspiro[2.4]heptane', None]	336.169859	1.6669799999999997	positive	enamdisc	pluskal_enamine_5007_H11_id
QLQQDQAJVFMGID-UHFFFAOYSA-N	QLQQDQAJVFMGID	Cn1ncnc1C1(O)CCN(c2nc(C3CCCCC3)ns2)CC1	Cn1ncnc1C1(O)CCN(c2nc(C3CCCCC3)ns2)CC1	AKOS034046908	['AKOS034046908', 'Z2832191112', '1-(3-cyclohexyl-1,2,4-thiadiazol-5-yl)-4-(1-methyl-1H-1,2,4-triazol-5-yl)piperidin-4-ol', 'AKOS034046908', '1-(3-cyclohexyl-1,2,4-thiadiazol-5-yl)-4-(1-methyl-1H-1,2,4-triazol-5-yl)piperidin-4-ol', None]	348.17323	1.7122699999999995	both	enamdisc	pluskal_enamine_5007_H11_id
RSXKVWLUBRSVDG-UHFFFAOYSA-N	RSXKVWLUBRSVDG	O=C(c1cc2c([nH]c1=O)c(C(F)(F)F)ccc2)N1CCS(=O)(=O)CC1	O=C(c1cc2c([nH]c1=O)c(C(F)(F)F)ccc2)N1CCS(=O)(=O)CC1	Z2836226190	['Z2836226190', '4-[2-oxo-8-(trifluoromethyl)-1,2-dihydroquinoline-3-carbonyl]-1lambda6-thiomorpholine-1,1-dione', 'Z2836226190', '4-[2-oxo-8-(trifluoromethyl)-1,2-dihydroquinoline-3-carbonyl]-1lambda6-thiomorpholine-1,1-dione', None]	374.054813	1.77955	both	enamdisc	pluskal_enamine_5007_H11_id
WVTKRWFOGOJBBJ-UHFFFAOYSA-N	WVTKRWFOGOJBBJ	O=S(=O)(Nc1c2ncccc2ccc1)N1CCNCC1	O=S(=O)(Nc1c2ncccc2ccc1)N1CCNCC1	Z351476824	['Z351476824', 'N-(quinolin-8-yl)piperazine-1-sulfonamide', 'Z351476824', 'N-(quinolin-8-yl)piperazine-1-sulfonamide', None]	292.099397	-0.0123299999999999	positive	enamdisc	pluskal_enamine_5007_H11_id
VYISRVJEZOGRLG-UHFFFAOYSA-N	VYISRVJEZOGRLG	O=C(O)c1c(S(=O)(=O)N2CCCc3ccccc32)ccs1	O=C(O)c1c(S(=O)(=O)N2CCCc3ccccc32)ccs1	AKOS009110400	['AKOS009110400', 'Z227835788', '3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophene-2-carboxylic acid', '3-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)thiophene-2-carboxylic acid', 'AKOS009110400', '3-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)thiophene-2-carboxylic acid', None]	323.0286	1.98976	both	enamdisc	pluskal_enamine_5007_H11_id
HGCWBSHLFXWAGF-UHFFFAOYSA-N	HGCWBSHLFXWAGF	Cc1c(S(=O)(=O)NC2CCCC2(C)C)c(N)no1	Cc1c(S(=O)(=O)NC2CCCC2(C)C)c(N)no1	Z2166510831	['Z2166510831', '3-amino-N-(2,2-dimethylcyclopentyl)-5-methyl-1,2-oxazole-4-sulfonamide', 'Z2166510831', '3-amino-N-(2,2-dimethylcyclopentyl)-5-methyl-1,2-oxazole-4-sulfonamide', None]	273.114712	0.87889	negative	enamdisc	pluskal_enamine_5007_H11_id
ARFNRYNHRCROSN-UHFFFAOYSA-N	ARFNRYNHRCROSN	Cc1cc2c(cc1)OC(C(=O)Nc1ccc(C(N)=O)cc1)CC2	Cc1cc2c(cc1)OC(C(=O)Nc1ccc(C(N)=O)cc1)CC2	Z1948396273	['Z1948396273', 'N-(4-carbamoylphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-carboxamide', 'Z1948396273', 'N-(4-carbamoylphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-carboxamide', None]	310.131742	1.41907	both	enamdisc	pluskal_enamine_5007_H11_id
GBIQVDRCDFWZKO-UHFFFAOYSA-N	GBIQVDRCDFWZKO	CC(C)CN(C(=O)C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CCN(C)CC1	CC(C)CN(C(=O)C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CCN(C)CC1	Z1311472775	['Z1311472775', 'N-(1-methylpiperidin-4-yl)-N-(2-methylpropyl)-4-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]morpholine-2-carboxamide', 'Z1311472775', 'N-(1-methylpiperidin-4-yl)-N-(2-methylpropyl)-4-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]morpholine-2-carboxamide', None]	441.27399	2.1194599999999992	both	enamdisc	pluskal_enamine_5007_H11_id
NINOMHDAVCXRTM-UHFFFAOYSA-N	NINOMHDAVCXRTM	Cn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCC(C(=O)Nc3cc(F)ccc3)CC1)[nH]2	Cn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCC(C(=O)Nc3cc(F)ccc3)CC1)[nH]2	Z1000361640	['Z1000361640', 'N-(3-fluorophenyl)-1-[3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoyl]piperidine-4-carboxamide', 'Z1000361640', 'N-(3-fluorophenyl)-1-[3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoyl]piperidine-4-carboxamide', None]	442.176481	1.83494	both	enamdisc	pluskal_enamine_5007_H12_id
KFWQHBJTCSLPPX-UHFFFAOYSA-N	KFWQHBJTCSLPPX	Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12	Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12	AKOS033929220	['AKOS033929220', '3-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide', 'AKOS033929220', '3-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]imidazo[1,2-a]pyridine-7-carboxamide', None]	336.169859	1.1272799999999996	positive	enamdisc	pluskal_enamine_5007_H12_id
SIFAYLBHAZZHQQ-UHFFFAOYSA-N	SIFAYLBHAZZHQQ	Cc1cc(C)cc(C2CCN(C(=O)Nc3cn(CC(F)F)nc3)C2)c1	Cc1cc(C)cc(C2CCN(C(=O)Nc3cn(CC(F)F)nc3)C2)c1	Z1656659768	['Z1656659768', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]-3-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide', 'Z1656659768', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]-3-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide', None]	348.176168	3.2417000000000016	positive	enamdisc	pluskal_enamine_5007_H12_id
XLTWXNNCXJXJHS-UHFFFAOYSA-N	XLTWXNNCXJXJHS	CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1	CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1	Z2079528902	['Z2079528902', '2-(1-ethylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid', 'Z2079528902', '2-(1-ethylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid', None]	273.136493	2.295570000000001	both	enamdisc	pluskal_enamine_5007_H12_id
KAVMUJXRPAUOCH-YGPZHTELSA-N	KAVMUJXRPAUOCH	CC(C)C(NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O	CC(C)[C@@H](NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O	AKOS017537686	['AKOS017537686', 'Z1263877846', '(2R)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-3-methylbutanoic acid', '(2R)-2-{[(1,1-dioxo-1lambda6-thiolan-3-yl)(methyl)carbamoyl]amino}-3-methylbutanoic acid', 'AKOS017537686', '(2R)-2-{[(1,1-dioxo-1lambda6-thiolan-3-yl)(methyl)carbamoyl]amino}-3-methylbutanoic acid', None]	292.109293	-0.075899999999999	both	enamdisc	pluskal_enamine_5007_H12_id
FRRJXASOZHMXHO-UHFFFAOYSA-N	FRRJXASOZHMXHO	COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1	COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1	Z1518769205	['Z1518769205', 'N-[(1,1-dioxo-1lambda6-thian-4-yl)methyl]-5-(4-methoxyphenyl)pyridine-3-carboxamide', 'Z1518769205', 'N-[(1,1-dioxo-1lambda6-thian-4-yl)methyl]-5-(4-methoxyphenyl)pyridine-3-carboxamide', None]	374.130028	1.4146599999999994	both	enamdisc	pluskal_enamine_5007_H12_id
JMRFNONKFNJXPJ-UHFFFAOYSA-N	JMRFNONKFNJXPJ	CNC(=O)c1cc(NC(=O)C2CCOc3ccccc32)ccc1	CNC(=O)c1cc(NC(=O)C2CCOc3ccccc32)ccc1	AKOS033039927	['AKOS033039927', 'Z1096216115', 'N-[3-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide', 'AKOS033039927', 'N-[3-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide', None]	310.131742	1.5985599999999995	both	enamdisc	pluskal_enamine_5007_H12_id
UWSGNOIBNVTQHG-UHFFFAOYSA-N	UWSGNOIBNVTQHG	CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1	CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1	Z53031528	['Z53031528', '4-{[(4-fluorophenyl)methyl](methyl)sulfamoyl}benzoic acid', 'Z53031528', '4-{[(4-fluorophenyl)methyl](methyl)sulfamoyl}benzoic acid', None]	323.062757	2.1271700000000004	negative	enamdisc	pluskal_enamine_5007_H12_id
HKBLADUXNITVET-UHFFFAOYSA-N	HKBLADUXNITVET	CN(CCC=C1c2ccccc2COc2ccccc12)C1CCNC1=O	CN(CCC=C1c2ccccc2COc2ccccc12)C1CCNC1=O	3-[methyl(3-{9-oxatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amino]pyrrolidin-2-one	['3-[methyl(3-{9-oxatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amino]pyrrolidin-2-one']	348.183778	2.5945600000000004	positive	enamdisc	pluskal_enamine_5007_H13_id
GPBYCAHNDGMUBO-UHFFFAOYSA-N	GPBYCAHNDGMUBO	O=C1NCCN1c1c(Cl)ccc(NC(=O)C2(C(=O)O)CC2)c1	O=C1NCCN1c1c(Cl)ccc(NC(=O)C2(C(=O)O)CC2)c1	Z2295693808	['Z2295693808', '1-{[4-chloro-3-(2-oxoimidazolidin-1-yl)phenyl]carbamoyl}cyclopropane-1-carboxylic acid', 'Z2295693808', '1-{[4-chloro-3-(2-oxoimidazolidin-1-yl)phenyl]carbamoyl}cyclopropane-1-carboxylic acid', None]	323.067284	0.9116799999999996	both	enamdisc	pluskal_enamine_5007_H13_id
VFQALUYEPWYHIQ-UHFFFAOYSA-N	VFQALUYEPWYHIQ	Cc1ccccc1OCCNC(=O)Nc1cc(S(=O)(=O)N2CCCN(C)CC2)ccc1	Cc1ccccc1OCCNC(=O)Nc1cc(S(=O)(=O)N2CCCN(C)CC2)ccc1	Z1100767925	['Z1100767925', '3-{3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl}-1-[2-(2-methylphenoxy)ethyl]urea', 'Z1100767925', '3-{3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl}-1-[2-(2-methylphenoxy)ethyl]urea', None]	446.198776	1.5159800000000012	both	enamdisc	pluskal_enamine_5007_H13_id
WOTDUMQVNITGTQ-UHFFFAOYSA-N	WOTDUMQVNITGTQ	Cc1nc(CNC(=O)NC(C)c2ccc(Br)cc2)n[nH]1	Cc1nc(CNC(=O)NC(C)c2ccc(Br)cc2)n[nH]1	Z2967598172	['Z2967598172', '1-[1-(4-bromophenyl)ethyl]-3-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]urea', 'Z2967598172', '1-[1-(4-bromophenyl)ethyl]-3-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]urea', None]	337.053822	2.27189	both	enamdisc	pluskal_enamine_5007_H13_id
VPIRZPLOWBCQGL-UHFFFAOYSA-N	VPIRZPLOWBCQGL	O=C(NC1(C(=O)O)CC1)c1ncc(C(F)(F)F)cc1	O=C(NC1(C(=O)O)CC1)c1ncc(C(F)(F)F)cc1	AKOS026378423	['AKOS026378423', 'Z1763258237', '1-[5-(trifluoromethyl)pyridine-2-amido]cyclopropane-1-carboxylic acid', 'AKOS026378423', '1-[5-(trifluoromethyl)pyridine-2-amido]cyclopropane-1-carboxylic acid', None]	274.056527	1.3379799999999995	negative	enamdisc	pluskal_enamine_5007_H13_id
QQGWVFDAOIBMEX-UHFFFAOYSA-N	QQGWVFDAOIBMEX	O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1	O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1	AKOS020295271	['AKOS020295271', 'Z1470832769', '3-[1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]propanoic acid', 'AKOS020295271', '3-[1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]propanoic acid', None]	292.109293	-0.2498999999999991	both	enamdisc	pluskal_enamine_5007_H13_id
WEVWNBYZDKPQAH-UHFFFAOYSA-N	WEVWNBYZDKPQAH	CCOC(C(=O)Nc1cc2c(C)[nH]nc2nc1)c1ccccc1	CCOC(C(=O)Nc1cc2c(C)[nH]nc2nc1)c1ccccc1	Z1537572563	['Z1537572563', '2-ethoxy-N-{3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-2-phenylacetamide', 'Z1537572563', '2-ethoxy-N-{3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-2-phenylacetamide', None]	310.142976	2.06417	positive	enamdisc	pluskal_enamine_5007_H13_id
CWQUIKUEOALKOE-UHFFFAOYSA-N	CWQUIKUEOALKOE	Cc1nnnn1-c1c(F)ccc(NC(=O)NCC(O)c2ccc(F)cc2)c1	Cc1nnnn1-c1c(F)ccc(NC(=O)NCC(O)c2ccc(F)cc2)c1	Z1088498548	['Z1088498548', '3-[4-fluoro-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]urea', 'Z1088498548', '3-[4-fluoro-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]urea', None]	374.13028	1.42398	both	enamdisc	pluskal_enamine_5007_H13_id
UILBGJCHQNJUIO-UHFFFAOYSA-N	UILBGJCHQNJUIO	CCC1COCCN1S(=O)(=O)Cc1cc(C)no1	CCC1COCCN1S(=O)(=O)Cc1cc(C)no1	Z1341803988	['Z1341803988', '3-ethyl-4-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]morpholine', 'Z1341803988', '3-ethyl-4-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]morpholine', None]	274.098728	0.8142	missing	enamdisc	pluskal_enamine_5007_H14_id
BWLIIWMUKAKGQF-UHFFFAOYSA-N	BWLIIWMUKAKGQF	CCC1CC(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)cc2)CC(=O)N1	CCC1CC(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)cc2)CC(=O)N1	Z1667965762	['Z1667965762', 'N-{3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl}-2-ethyl-6-oxopiperidine-4-carboxamide', 'Z1667965762', 'N-{3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl}-2-ethyl-6-oxopiperidine-4-carboxamide', None]	449.117605	2.76858	both	enamdisc	pluskal_enamine_5007_H14_id
SDUWWDVLBRCYFQ-UHFFFAOYSA-N	SDUWWDVLBRCYFQ	Cc1cc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)ccc1	Cc1cc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)ccc1	Z1148763791	['Z1148763791', '1-(3-methylbenzenesulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', 'Z1148763791', '1-(3-methylbenzenesulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', None]	337.059564	1.8600000000000003	negative	enamdisc	pluskal_enamine_5007_H14_id
HAPWTHPNRJDAAW-ZWKOTPCHSA-N	HAPWTHPNRJDAAW	Cc1c2oc(C(=O)N3CC(N)C(c4ccccc4)C3)c(C)c2c(C)cc1	Cc1c2oc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c(C)c2c(C)cc1	Z2441165908	['Z2441165908', '(3S,4R)-4-phenyl-1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-amine', 'Z2441165908', '(3S,4R)-4-phenyl-1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-amine', None]	348.183778	3.222990000000002	positive	enamdisc	pluskal_enamine_5007_H14_id
LVWKFIHQOXOHON-UHFFFAOYSA-N	LVWKFIHQOXOHON	COc1cccc(-c2noc(-c3c4oc(=O)n(C)c4ccc3)n2)c1	COc1cccc(-c2noc(-c3c4oc(=O)n(C)c4ccc3)n2)c1	7-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one	['7-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one']	323.090606	2.10612	positive	enamdisc	pluskal_enamine_5007_H14_id
YGOQPVQNSFLYLB-LSDHHAIUSA-N	YGOQPVQNSFLYLB	NC1CN(C(=O)C2CCOCC2)CC1c1ccccc1	N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1	(3R*,4S*)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinamine	['(3R*,4S*)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinamine', '(3S,4R)-1-(oxane-4-carbonyl)-4-phenylpyrrolidin-3-amine hydrochloride', '(3R*,4S*)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinamine', '(3S,4R)-1-(oxane-4-carbonyl)-4-phenylpyrrolidin-3-amine hydrochloride', None]	274.168128	1.3115899999999996	positive	enamdisc	pluskal_enamine_5007_H14_id
KYJQDDUWJJNYCW-UHFFFAOYSA-N	KYJQDDUWJJNYCW	O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1	O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1	Z1667697197	['Z1667697197', '1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methoxy]piperidine-3-carboxamide', 'Z1667697197', '1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methoxy]piperidine-3-carboxamide', None]	374.144199	2.955580000000001	both	enamdisc	pluskal_enamine_5007_H14_id
LTPPBGIQKMCBFH-UHFFFAOYSA-N	LTPPBGIQKMCBFH	CCS(=O)(=O)N1CCN(C(=O)C2COCCO2)CC1	CCS(=O)(=O)N1CCN(C(=O)C2COCCO2)CC1	Z963637504	['Z963637504', '1,4-Dioxan-2-yl-(4-ethylsulfonylpiperazin-1-yl)methanone', '1-(1,4-dioxane-2-carbonyl)-4-(ethanesulfonyl)piperazine', 'Z963637504', '1-(1,4-dioxane-2-carbonyl)-4-(ethanesulfonyl)piperazine', None]	292.109293	-1.1042999999999976	positive	enamdisc	pluskal_enamine_5007_H14_id
JYJYTMWCZKQRTR-UHFFFAOYSA-N	JYJYTMWCZKQRTR	Cc1nn2c(C)c(C(=O)NCC(C)(O)C(=O)O)cnc2c1	Cc1nn2c(C)c(C(=O)NCC(C)(O)C(=O)O)cnc2c1	AKOS015516937	['AKOS015516937', 'Z1270412031', '3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid', '3-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)-2-hydroxy-2-methylpropanoic acid', 'AKOS015516937', '3-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)-2-hydroxy-2-methylpropanoic acid', None]	292.117155	-0.4667999999999994	both	enamdisc	pluskal_enamine_5007_H15_id
IXGHHBCXZAXCFF-UHFFFAOYSA-N	IXGHHBCXZAXCFF	Cc1nn(-c2ccccc2)c2c1ccc(C(=O)N1CCC(C3C(=O)Nc4ccccc43)CC1)n2	Cc1nn(-c2ccccc2)c2c1ccc(C(=O)N1CCC(C3C(=O)Nc4ccccc43)CC1)n2	Z1024051690	['Z1024051690', '3-(1-{3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-indol-2-one', 'Z1024051690', '3-(1-{3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-indol-2-one', None]	451.200825	3.153850000000001	both	enamdisc	pluskal_enamine_5007_H15_id
ZOCSEYMNOREVRJ-UHFFFAOYSA-N	ZOCSEYMNOREVRJ	O=C(Nc1c(OCC2CC2)ccc(F)c1)N1CCC(C2CCOC2)C1	O=C(Nc1c(OCC2CC2)ccc(F)c1)N1CCC(C2CCOC2)C1	Z1846878774	['Z1846878774', 'N-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-(oxolan-3-yl)pyrrolidine-1-carboxamide', 'Z1846878774', 'N-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-(oxolan-3-yl)pyrrolidine-1-carboxamide', None]	348.184921	2.661780000000001	positive	enamdisc	pluskal_enamine_5007_H15_id
NZJVUTHZPSZGJH-UHFFFAOYSA-N	NZJVUTHZPSZGJH	Cn1c(=O)c2c(ncn2CCn2cccn2)n(C)c1=O	Cn1c(=O)c2c(ncn2CCn2cccn2)n(C)c1=O	Z785911726	['Z785911726', '1,3-dimethyl-7-[2-(1H-pyrazol-1-yl)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'Z785911726', '1,3-dimethyl-7-[2-(1H-pyrazol-1-yl)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione', None]	274.117824	0.7017599999999999	positive	enamdisc	pluskal_enamine_5007_H15_id
ZEOCLLKYEMOJBF-UHFFFAOYSA-N	ZEOCLLKYEMOJBF	Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C	Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C	Z1643849455	['Z1643849455', '3-(1,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[(1H-imidazol-1-yl)methyl]phenyl}urea', 'Z1643849455', '3-(1,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[(1H-imidazol-1-yl)methyl]phenyl}urea', None]	310.154209	1.7466799999999998	both	enamdisc	pluskal_enamine_5007_H15_id
OHEMXIOBWNASLA-UHFFFAOYSA-N	OHEMXIOBWNASLA	Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cn(C)nc3)C2)s1	Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cn(C)nc3)C2)s1	Z3009187398	['Z3009187398', '1-(3,5-dimethylthiophen-2-yl)sulfonyl-5-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridine', '1-[(3,5-dimethylthiophen-2-yl)sulfonyl]-5-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine', 'Z3009187398', '1-[(3,5-dimethylthiophen-2-yl)sulfonyl]-5-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine', None]	337.091869	2.3043000000000005	positive	enamdisc	pluskal_enamine_5007_H15_id
HYCNGULKAMCSJJ-UHFFFAOYSA-N	HYCNGULKAMCSJJ	COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1	COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1	AKOS034728994	"['AKOS034728994' 'Z955721686'
 '2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[1-(2-methoxyphenyl)piperidin-4-yl]acetamide']"	374.195405	0.2675800000000017	both	enamdisc	pluskal_enamine_5007_H15_id
WRAXFIDANQQHNI-PRWSFJOGSA-N	WRAXFIDANQQHNI	Cc1nc(C)c(C(=O)N2C(C(=O)N(C)C)CC3OCCC32)s1	Cc1nc(C)c(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)s1	CHEMBL4905785	['CHEMBL4905785', 'Z3043654957', '(3aS,6aS)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N,N-dimethyl-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide', 'CHEMBL4905785', '(3aS,6aS)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N,N-dimethyl-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide', None]	323.130363	1.05601	positive	enamdisc	pluskal_enamine_5007_H15_id
AHBINDFMTBIHGC-UHFFFAOYSA-N	AHBINDFMTBIHGC	CS(=O)(=O)C1CCN(C(=O)c2c(N3CCCC3)nccc2)C1	CS(=O)(=O)C1CCN(C(=O)c2c(N3CCCC3)nccc2)C1	Z2004650879	['Z2004650879', '(3-Methylsulfonylpyrrolidin-1-yl)-(2-pyrrolidin-1-ylpyridin-3-yl)methanone', '3-(3-methanesulfonylpyrrolidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyridine', 'Z2004650879', '3-(3-methanesulfonylpyrrolidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyridine', None]	323.130363	0.5055800000000004	positive	enamdisc	pluskal_enamine_5007_H16_id
ZGZHHEWUMINRGX-UHFFFAOYSA-N	ZGZHHEWUMINRGX	CCc1nn(C)cc1NC(=O)c1csc(C(C)(C)C)n1	CCc1nn(C)cc1NC(=O)c1csc(C(C)(C)C)n1	2-tert-butyl-N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide	['2-tert-butyl-N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide']	292.135782	2.4440600000000003	positive	enamdisc	pluskal_enamine_5007_H16_id
DGBGPMUPJVPREY-UHFFFAOYSA-N	DGBGPMUPJVPREY	O=C1CCC(NC(=O)CCCc2ccccc2)C(=O)N1	O=C1CCC(NC(=O)CCCc2ccccc2)C(=O)N1	AKOS015311192	['AKOS015311192' 'N-(2,6-dioxopiperidin-3-yl)-4-phenylbutanamide']	274.131742	0.8759899999999998	missing	enamdisc	pluskal_enamine_5007_H16_id
OYEVLVVRGIRWBZ-UHFFFAOYSA-N	OYEVLVVRGIRWBZ	CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC	CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC	AKOS034074178	['AKOS034074178', 'Z2900718768', 'ethyl 5-[1-(2-propoxyacetyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate', 'ethyl 5-[1-(2-propoxyacetyl)pyrrolidin-2-yl]-1H-1,2,3-triazole-4-carboxylate', 'AKOS034074178', 'ethyl 5-[1-(2-propoxyacetyl)pyrrolidin-2-yl]-1H-1,2,3-triazole-4-carboxylate', None]	310.164105	0.96208	both	enamdisc	pluskal_enamine_5007_H16_id
NPNIDWGMSMBLOF-UHFFFAOYSA-N	NPNIDWGMSMBLOF	O=C(NCCc1c[nH]c2c1cc(Cl)cc2)C(F)(F)c1cnccc1	O=C(NCCc1c[nH]c2c1cc(Cl)cc2)C(F)(F)c1cnccc1	Z1836405415	['Z1836405415', 'N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,2-difluoro-2-(pyridin-3-yl)acetamide', 'Z1836405415', 'N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,2-difluoro-2-(pyridin-3-yl)acetamide', None]	349.079346	3.1291600000000006	both	enamdisc	pluskal_enamine_5007_H16_id
MMFVUOSYSCQLQX-UHFFFAOYSA-N	MMFVUOSYSCQLQX	Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1cc2c(cc1)C(=O)N(C)C2=O	Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1cc2c(cc1)C(=O)N(C)C2=O	Z1021007696	['Z1021007696', '1-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carbonyl)-N-(2-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide', 'Z1021007696', '1-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carbonyl)-N-(2-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide', None]	453.168856	2.786350000000001	both	enamdisc	pluskal_enamine_5007_H16_id
ULPCWMIKMFHWGP-OAHLLOKOSA-N	ULPCWMIKMFHWGP	COc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)c2ccccc12	COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c2ccccc12	AKOS026064046	['AKOS026064046', 'Z1532002252', '(2R)-2-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-methylbutanoic acid', '(2R)-2-(4-methoxynaphthalene-1-sulfonamido)-3-methylbutanoic acid', 'AKOS026064046', '(2R)-2-(4-methoxynaphthalene-1-sulfonamido)-3-methylbutanoic acid', None]	337.098394	1.2370599999999998	both	enamdisc	pluskal_enamine_5007_H16_id
KRFVQAOJGJXXSC-UHFFFAOYSA-N	KRFVQAOJGJXXSC	O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCOC3CCCCC32)C1	O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCOC3CCCCC32)C1	AKOS034418692	['AKOS034418692', '4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]-octahydro-2H-1,4-benzoxazine', 'AKOS034418692', '4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]-octahydro-2H-1,4-benzoxazine', None]	374.200571	2.793190000000001	positive	enamdisc	pluskal_enamine_5007_H16_id
PPMNBMDHRLRMAC-HUUCEWRRSA-N	PPMNBMDHRLRMAC	COC1CC(c2nnc(C)o2)N(C(=O)C2=Cc3c(ccc(Cl)c3)OC2)C1	CO[C@@H]1C[C@H](c2nnc(C)o2)N(C(=O)C2=Cc3c(ccc(Cl)c3)OC2)C1	2-[(2R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole	['2-[(2R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole']	375.098584	2.16928	positive	enamdisc	pluskal_enamine_5007_H17_id
CVXFKMAAPJQHCY-UHFFFAOYSA-N	CVXFKMAAPJQHCY	O=S(=O)(c1cnc2CCCn12)N(CC(F)(F)F)C1CCCC1	O=S(=O)(c1cnc2CCCn12)N(CC(F)(F)F)C1CCCC1	Z1725590926	['Z1725590926', 'N-cyclopentyl-N-(2,2,2-trifluoroethyl)-5H,6H,7H-pyrrolo[1,2-a]imidazole-3-sulfonamide', 'Z1725590926', 'N-cyclopentyl-N-(2,2,2-trifluoroethyl)-5H,6H,7H-pyrrolo[1,2-a]imidazole-3-sulfonamide', None]	337.107182	2.16218	positive	enamdisc	pluskal_enamine_5007_H17_id
CLFPVUPTTVWJNB-UHFFFAOYSA-N	CLFPVUPTTVWJNB	O=C(Nc1cc(N2CCCCC2)ncc1)N1CCCC1	O=C(Nc1cc(N2CCCCC2)ncc1)N1CCCC1	Z2956464250	['Z2956464250', 'N-[2-(piperidin-1-yl)pyridin-4-yl]pyrrolidine-1-carboxamide', 'Z2956464250', 'N-[2-(piperidin-1-yl)pyridin-4-yl]pyrrolidine-1-carboxamide', None]	274.179361	1.93838	positive	enamdisc	pluskal_enamine_5007_H17_id
XGGOVOMSASBEST-UHFFFAOYSA-N	XGGOVOMSASBEST	CCOc1c(C(=O)O)cc(S(=O)(=O)N(C)Cc2ccccc2)cc1	CCOc1c(C(=O)O)cc(S(=O)(=O)N(C)Cc2ccccc2)cc1	5-[benzyl(methyl)sulfamoyl]-2-ethoxybenzoic acid	['5-[benzyl(methyl)sulfamoyl]-2-ethoxybenzoic acid']	349.098394	1.92436	both	enamdisc	pluskal_enamine_5007_H17_id
ALZRDRXNNKXLCV-UHFFFAOYSA-N	ALZRDRXNNKXLCV	CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1	CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1	Z1510272002	['Z1510272002', 'N,N-dimethyl-2-[4-(pyridin-2-yl)piperidin-1-yl]pyridine-3-carboxamide', 'Z1510272002', 'N,N-dimethyl-2-[4-(pyridin-2-yl)piperidin-1-yl]pyridine-3-carboxamide', None]	310.179361	2.0723700000000003	positive	enamdisc	pluskal_enamine_5007_H17_id
BSOYYPQSLIKUIW-UHFFFAOYSA-N	BSOYYPQSLIKUIW	CCN1C(=O)C2CN(Cc3nc(C(C)C)ns3)CCN2C1=O	CCN1C(=O)C2CN(Cc3nc(C(C)C)ns3)CCN2C1=O	Z2947336196	['Z2947336196', '2-ethyl-7-{[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]methyl}-octahydroimidazo[1,5-a]pyrazine-1,3-dione', 'Z2947336196', '2-ethyl-7-{[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]methyl}-octahydroimidazo[1,5-a]pyrazine-1,3-dione', None]	323.141596	1.0203799999999998	positive	enamdisc	pluskal_enamine_5007_H17_id
HAZMJVPMKYRADM-UHFFFAOYSA-N	HAZMJVPMKYRADM	Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)N1CCc2ccccc21	Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)N1CCc2ccccc21	Z1138438546	['Z1138438546', 'N-(2,3-dihydro-1H-indole-1-sulfonyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide', 'Z1138438546', 'N-(2,3-dihydro-1H-indole-1-sulfonyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide', None]	454.098076	-0.5147399999999969	both	enamdisc	pluskal_enamine_5007_H17_id
VVMQYRSGZNRTHU-UHFFFAOYSA-N	VVMQYRSGZNRTHU	O=C(NC1CCC(O)CC1)N1CCC(n2ccnc2)CC1	O=C(NC1CCC(O)CC1)N1CCC(n2ccnc2)CC1	Z1507427417	['Z1507427417', 'N-(4-hydroxycyclohexyl)-4-imidazol-1-ylpiperidine-1-carboxamide', '4-(1H-imidazol-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-1-carboxamide', 'Z1507427417', '4-(1H-imidazol-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-1-carboxamide', None]	292.189926	1.5331	positive	enamdisc	pluskal_enamine_5007_H17_id
ICMHZYHJHXLVDX-UHFFFAOYSA-N	ICMHZYHJHXLVDX	CS(=O)(=O)C1CCCN(C(=O)c2cc3c(cc2)[nH]c(=O)[nH]3)CC1	CS(=O)(=O)C1CCCN(C(=O)c2cc3c(cc2)[nH]c(=O)[nH]3)CC1	Z2001452508	['Z2001452508', '5-(4-Methylsulfonylazepane-1-carbonyl)-1,3-dihydrobenzimidazol-2-one', '5-(4-methanesulfonylazepane-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z2001452508', '5-(4-methanesulfonylazepane-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	337.109627	1.31226	both	enamdisc	pluskal_enamine_5007_H18_id
LSBQOHORNMOBGL-UHFFFAOYSA-N	LSBQOHORNMOBGL	CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1	CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1	Z1927217196	['Z1927217196', 'N-ethyl-1-[2-(5-methoxypyridin-2-yl)acetyl]-2,3-dihydro-1H-indole-6-sulfonamide', 'Z1927217196', 'N-ethyl-1-[2-(5-methoxypyridin-2-yl)acetyl]-2,3-dihydro-1H-indole-6-sulfonamide', None]	375.125277	0.4597500000000007	both	enamdisc	pluskal_enamine_5007_H18_id
OGSLEJRMNBNMEQ-UHFFFAOYSA-N	OGSLEJRMNBNMEQ	COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1	COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1	AKOS033931027	['AKOS033931027', 'Z2505671974', 'N-[[1-(5-methoxy-6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-N-methylpropan-2-amine', '{[1-(5-methoxy-6-methylpyrimidin-4-yl)piperidin-4-yl]methyl}(methyl)(propan-2-yl)amine', 'AKOS033931027', '{[1-(5-methoxy-6-methylpyrimidin-4-yl)piperidin-4-yl]methyl}(methyl)(propan-2-yl)amine', None]	292.226312	1.4524899999999996	positive	enamdisc	pluskal_enamine_5007_H18_id
VPYSHHGWEXSEEY-UHFFFAOYSA-N	VPYSHHGWEXSEEY	CC(NC(=O)C(N)CC1CCCCC1)c1cc(F)c(F)cc1	CC(NC(=O)C(N)CC1CCCCC1)c1cc(F)c(F)cc1	AKOS026833657	['AKOS026833657', 'Z2377404888', '2-amino-3-cyclohexyl-N-[1-(3,4-difluorophenyl)ethyl]propanamide', 'AKOS026833657', '2-amino-3-cyclohexyl-N-[1-(3,4-difluorophenyl)ethyl]propanamide', None]	310.18567	3.384990000000002	both	enamdisc	pluskal_enamine_5007_H18_id
IZYUFHLGPKCKOH-UHFFFAOYSA-N	IZYUFHLGPKCKOH	CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1	CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1	AKOS034485189	['AKOS034485189', 'Z607109460', '3-methanesulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one', 'AKOS034485189', '3-methanesulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one', None]	323.155515	2.2377900000000004	positive	enamdisc	pluskal_enamine_5007_H18_id
QVXOSDQHHDMOBG-UHFFFAOYSA-N	QVXOSDQHHDMOBG	CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21	CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21	1-(4-acetyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-N-phenyl-1,2,3,4-tetrahydroquinoline-2-carboxamide	['1-(4-acetyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-N-phenyl-1,2,3,4-tetrahydroquinoline-2-carboxamide']	455.184506	2.128249999999998	both	enamdisc	pluskal_enamine_5007_H18_id
KWVNIJMWALYBML-UHFFFAOYSA-N	KWVNIJMWALYBML	C=CCN(CC=C)S(=O)(=O)c1c2ccccn2c(C(=O)OCC)n1	C=CCN(CC=C)S(=O)(=O)c1c2ccccn2c(C(=O)OCC)n1	AKOS034061645	['AKOS034061645', 'Z2863938942', 'Ethyl 1-[bis(prop-2-enyl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboxylate', 'ethyl 1-[bis(prop-2-en-1-yl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboxylate', 'AKOS034061645', 'ethyl 1-[bis(prop-2-en-1-yl)sulfamoyl]imidazo[1,5-a]pyridine-3-carboxylate', None]	349.109627	1.49677	positive	enamdisc	pluskal_enamine_5007_H18_id
LIRARIYYJSRBNC-UHFFFAOYSA-N	LIRARIYYJSRBNC	C=CCNC(=O)CN1CCc2c(C1)c(N(C)C)ncc2	C=CCNC(=O)CN1CCc2c(C1)c(N(C)C)ncc2	Z3063574798	['Z3063574798', '2-[8-(dimethylamino)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-N-(prop-2-en-1-yl)acetamide', 'Z3063574798', '2-[8-(dimethylamino)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-N-(prop-2-en-1-yl)acetamide', None]	274.179361	0.3178700000000005	positive	enamdisc	pluskal_enamine_5007_H18_id
IXBLDRBRJFMYSW-UHFFFAOYSA-N	IXBLDRBRJFMYSW	CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1	CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1	Z2032567300	['Z2032567300', 'N-[4-(dipropylcarbamoyl)phenyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide', 'Z2032567300', 'N-[4-(dipropylcarbamoyl)phenyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide', None]	375.161663	3.259260000000002	both	enamdisc	pluskal_enamine_5007_H19_id
RFOMWWGPCSKVDL-UHFFFAOYSA-N	RFOMWWGPCSKVDL	Cc1cncnc1-c1noc(CC2CCN(CC(F)F)CC2)n1	Cc1cncnc1-c1noc(CC2CCN(CC(F)F)CC2)n1	Z2996970326	['Z2996970326', '4-(5-{[1-(2,2-difluoroethyl)piperidin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)-5-methylpyrimidine', 'Z2996970326', '4-(5-{[1-(2,2-difluoroethyl)piperidin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)-5-methylpyrimidine', None]	323.155767	1.86518	positive	enamdisc	pluskal_enamine_5007_H19_id
KABJWLDLLHPZKU-UHFFFAOYSA-N	KABJWLDLLHPZKU	Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br	Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br	Z971589046	['Z971589046', '4-bromo-1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide', 'Z971589046', '4-bromo-1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide', None]	311.038172	0.9903899999999995	positive	enamdisc	pluskal_enamine_5007_H19_id
GMBHBWGMCIOETD-UHFFFAOYSA-N	GMBHBWGMCIOETD	CCNc1c(Cl)cc(S(=O)(=O)NCCOC)cn1	CCNc1c(Cl)cc(S(=O)(=O)NCCOC)cn1	AKOS013933226	"['AKOS013933226' 'Z1238690579'
 '5-chloro-6-(ethylamino)-N-(2-methoxyethyl)pyridine-3-sulfonamide']"	293.06009	0.6028799999999996	positive	enamdisc	pluskal_enamine_5007_H19_id
WBYOKLORTHTKPB-UHFFFAOYSA-N	WBYOKLORTHTKPB	CN1CCN(c2c(CNC(=O)C3CC3)cccn2)CC1	CN1CCN(c2c(CNC(=O)C3CC3)cccn2)CC1	Z878795200	['Z878795200', 'N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropanecarboxamide', 'Z878795200', 'N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropanecarboxamide', None]	274.179361	0.42428	positive	enamdisc	pluskal_enamine_5007_H19_id
URTZJCXLSSEESM-UHFFFAOYSA-N	URTZJCXLSSEESM	CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3c2cccn3)CC1	CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3c2cccn3)CC1	Z2027247758	['Z2027247758', 'N-methyl-4-(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetyl)piperazine-1-sulfonamide', 'Z2027247758', 'N-methyl-4-(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetyl)piperazine-1-sulfonamide', None]	337.12086	-0.7693299999999976	both	enamdisc	pluskal_enamine_5007_H19_id
ISGDESUDXXUTOQ-UHFFFAOYSA-N	ISGDESUDXXUTOQ	O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1	O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1	N-[2-(3-fluorophenyl)-1H-1,3-benzodiazol-5-yl]-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxamide	['N-[2-(3-fluorophenyl)-1H-1,3-benzodiazol-5-yl]-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxamide']	456.182236	1.87793	both	enamdisc	pluskal_enamine_5007_H19_id
HPFMQLOFVNJPPY-UHFFFAOYSA-N	HPFMQLOFVNJPPY	Cc1c(CC(=O)N2CCC(O)(C(N)=O)CC2)nc(-c2cccs2)o1	Cc1c(CC(=O)N2CCC(O)(C(N)=O)CC2)nc(-c2cccs2)o1	Z2027264856	['Z2027264856', '4-hydroxy-1-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]acetyl}piperidine-4-carboxamide', 'Z2027264856', '4-hydroxy-1-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]acetyl}piperidine-4-carboxamide', None]	349.109627	0.6033800000000004	both	enamdisc	pluskal_enamine_5007_H19_id
QHQXAHUCZWRXEK-UHFFFAOYSA-N	QHQXAHUCZWRXEK	Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1	Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1	AKOS015516133	['AKOS015516133', 'Z1270412222', '3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid', '3-({3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}formamido)-2-hydroxy-2-methylpropanoic acid', 'AKOS015516133', '3-({3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}formamido)-2-hydroxy-2-methylpropanoic acid', None]	293.101171	-0.1875100000000003	both	enamdisc	pluskal_enamine_5007_H20_id
BRGIRQKGONPRHR-UHFFFAOYSA-N	BRGIRQKGONPRHR	Cn1cc(S(=O)(=O)NC2CCc3c2cccc3Cl)cn1	Cn1cc(S(=O)(=O)NC2CCc3c2cccc3Cl)cn1	Z815217250	['Z815217250', 'N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1H-pyrazole-4-sulfonamide', 'Z815217250', 'N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1H-pyrazole-4-sulfonamide', None]	311.049525	1.82187	negative	enamdisc	pluskal_enamine_5007_H20_id
BPPOCISJASZDQR-UHFFFAOYSA-N	BPPOCISJASZDQR	Cn1cc(C(=O)Nc2cccc(-c3c[nH]nc3)c2)c(C(C)(C)C)n1	Cn1cc(C(=O)Nc2cccc(-c3c[nH]nc3)c2)c(C(C)(C)C)n1	Z1565859363	['Z1565859363', '3-tert-butyl-1-methyl-N-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole-4-carboxamide', 'Z1565859363', '3-tert-butyl-1-methyl-N-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole-4-carboxamide', None]	323.17461	2.4899500000000003	both	enamdisc	pluskal_enamine_5007_H20_id
OUQDZIXWALCVRP-UHFFFAOYSA-N	OUQDZIXWALCVRP	O=C(CCC1Cc2ccccc2NC1=O)NCc1cnc(-n2ccnc2)cc1	O=C(CCC1Cc2ccccc2NC1=O)NCc1cnc(-n2ccnc2)cc1	AKOS034235494	['AKOS034235494', 'Z363642886', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanamide', 'AKOS034235494', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanamide', None]	375.169525	1.7946599999999997	both	enamdisc	pluskal_enamine_5007_H20_id
BESRYUXHORPZCT-UHFFFAOYSA-N	BESRYUXHORPZCT	Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1	Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1	Z1132550717	['Z1132550717', '3-({[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)carbamoyl]amino}methyl)-N-[(4-methylphenyl)methyl]benzamide', 'Z1132550717', '3-({[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)carbamoyl]amino}methyl)-N-[(4-methylphenyl)methyl]benzamide', None]	456.216141	3.120950000000001	both	enamdisc	pluskal_enamine_5007_H20_id
VFNACQRHGWBQHF-UHFFFAOYSA-N	VFNACQRHGWBQHF	O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2	O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2	AKOS027049416	"['AKOS027049416', 'Z2295865264', ""2'-({7-oxabicyclo[2.2.1]heptan-2-yl}carbamoyl)-[1,1'-biphenyl]-2-carboxylic acid"", 'AKOS027049416', ""2'-({7-oxabicyclo[2.2.1]heptan-2-yl}carbamoyl)-[1,1'-biphenyl]-2-carboxylic acid"", None]"	337.131408	2.6120600000000005	both	enamdisc	pluskal_enamine_5007_H20_id
MWNMPGNDQDEXFM-UHFFFAOYSA-N	MWNMPGNDQDEXFM	CC(=O)Nc1c(Cl)cc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1	CC(=O)Nc1c(Cl)cc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1	Z2956223847	['Z2956223847', 'N-(2-chloro-4-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)acetamide', 'Z2956223847', 'N-(2-chloro-4-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)acetamide', None]	349.119319	1.6053799999999998	positive	enamdisc	pluskal_enamine_5007_H20_id
HDBWHLOTNPMNKO-UHFFFAOYSA-N	HDBWHLOTNPMNKO	Cc1nc(N2CCC(NC(=O)NC3CC3)CC2)ccc1	Cc1nc(N2CCC(NC(=O)NC3CC3)CC2)ccc1	Z1220796097	['Z1220796097', '3-cyclopropyl-1-[1-(6-methylpyridin-2-yl)piperidin-4-yl]urea', 'Z1220796097', '3-cyclopropyl-1-[1-(6-methylpyridin-2-yl)piperidin-4-yl]urea', None]	274.179361	1.3850999999999998	positive	enamdisc	pluskal_enamine_5007_H20_id
QNSNCVQJSFQIPZ-UHFFFAOYSA-N	QNSNCVQJSFQIPZ	O=C(O)C(NC(=O)C1CC2CCC1O2)c1ccccc1F	O=C(O)C(NC(=O)C1CC2CCC1O2)c1ccccc1F	2-(2-fluorophenyl)-2-({7-oxabicyclo[2.2.1]heptan-2-yl}formamido)acetic acid	['2-(2-fluorophenyl)-2-({7-oxabicyclo[2.2.1]heptan-2-yl}formamido)acetic acid']	293.106336	1.5803899999999995	both	enamdisc	pluskal_enamine_5007_H21_id
RHXKCCDKWLPEGZ-UHFFFAOYSA-N	RHXKCCDKWLPEGZ	Cc1nc(C2CN(C)CC23CN(c2nc(C)c(C#N)cc2)C3)n[nH]1	Cc1nc(C2CN(C)CC23CN(c2nc(C)c(C#N)cc2)C3)n[nH]1	Z2761558483	['Z2761558483', '2-methyl-6-[6-methyl-8-(5-methyl-4H-1,2,4-triazol-3-yl)-2,6-diazaspiro[3.4]octan-2-yl]pyridine-3-carbonitrile', 'Z2761558483', '2-methyl-6-[6-methyl-8-(5-methyl-4H-1,2,4-triazol-3-yl)-2,6-diazaspiro[3.4]octan-2-yl]pyridine-3-carbonitrile', None]	323.185844	0.6243699999999999	both	enamdisc	pluskal_enamine_5007_H21_id
KWSNLCUXGYUCOS-UHFFFAOYSA-N	KWSNLCUXGYUCOS	CNS(=O)(=O)c1ncc(C(=O)N2CCOCC23CC3)cc1	CNS(=O)(=O)c1ncc(C(=O)N2CCOCC23CC3)cc1	Z2020630999	['Z2020630999', 'N-methyl-5-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}pyridine-2-sulfonamide', 'Z2020630999', 'N-methyl-5-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}pyridine-2-sulfonamide', None]	311.093977	-0.1680199999999998	both	enamdisc	pluskal_enamine_5007_H21_id
PCZLKNHOYSBPSC-UHFFFAOYSA-N	PCZLKNHOYSBPSC	CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1	CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1	Z4484838033	['Z4484838033', '4-benzyl-N-methyl-3,5-dioxo-N-[(1r,3r)-3-phenylcyclobutyl]-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-ene-9-carboxamide', 'Z4484838033', '4-benzyl-N-methyl-3,5-dioxo-N-[(1r,3r)-3-phenylcyclobutyl]-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-ene-9-carboxamide', None]	466.225643	3.760980000000002	positive	enamdisc	pluskal_enamine_5007_H21_id
NYMSOFBETJKSMO-UHFFFAOYSA-N	NYMSOFBETJKSMO	Cc1c(C(N)=O)cc(S(=O)(=O)N2CCCC2c2nncn2C)cc1	Cc1c(C(N)=O)cc(S(=O)(=O)N2CCCC2c2nncn2C)cc1	Z1559077397	['Z1559077397', '2-methyl-5-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonyl}benzamide', 'Z1559077397', '2-methyl-5-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonyl}benzamide', None]	349.12086	0.4760800000000003	both	enamdisc	pluskal_enamine_5007_H21_id
VRULRSMLCPYZCL-UHFFFAOYSA-N	VRULRSMLCPYZCL	Cc1cc(CN2CCN(C(=O)c3c[nH]nc3)CC2)no1	Cc1cc(CN2CCN(C(=O)c3c[nH]nc3)CC2)no1	Z605989882	['Z605989882', '1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(1H-pyrazole-4-carbonyl)piperazine', 'Z605989882', '1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(1H-pyrazole-4-carbonyl)piperazine', None]	275.138225	0.4999899999999997	positive	enamdisc	pluskal_enamine_5007_H21_id
HZFRLYRTXAUBNR-UHFFFAOYSA-N	HZFRLYRTXAUBNR	Cc1nn(-c2ccc(C(=O)N3CCC(COc4ccccc4)CC3)cc2)cc1	Cc1nn(-c2ccc(C(=O)N3CCC(COc4ccccc4)CC3)cc2)cc1	Z809258510	['Z809258510', '1-[4-(3-methyl-1H-pyrazol-1-yl)benzoyl]-4-(phenoxymethyl)piperidine', 'Z809258510', '1-[4-(3-methyl-1H-pyrazol-1-yl)benzoyl]-4-(phenoxymethyl)piperidine', None]	375.194677	3.350080000000002	positive	enamdisc	pluskal_enamine_5007_H21_id
IIXVHKAFZFVJCL-UHFFFAOYSA-N	IIXVHKAFZFVJCL	CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1	CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1	Z1436739718	['Z1436739718', '2-(oxane-4-sulfonyl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one', 'Z1436739718', '2-(oxane-4-sulfonyl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one', None]	337.134779	1.44418	positive	enamdisc	pluskal_enamine_5007_H21_id
UIHKQRLUJFLLHM-UHFFFAOYSA-N	UIHKQRLUJFLLHM	O=C(CCc1ncc[nH]1)N1C2CCC1CC(Cc1ccccc1)C2	O=C(CCc1ncc[nH]1)N1C2CCC1CC(Cc1ccccc1)C2	Z2090507477	['Z2090507477', '1-{3-benzyl-8-azabicyclo[3.2.1]octan-8-yl}-3-(1H-imidazol-2-yl)propan-1-one', 'Z2090507477', '1-{3-benzyl-8-azabicyclo[3.2.1]octan-8-yl}-3-(1H-imidazol-2-yl)propan-1-one', None]	323.199762	3.245180000000002	positive	enamdisc	pluskal_enamine_5007_H22_id
BENFFMMKKJKZQM-UHFFFAOYSA-N	BENFFMMKKJKZQM	Cc1noc(C(NC(=O)c2ccccc2)c2ccccc2)n1	Cc1noc(C(NC(=O)c2ccccc2)c2ccccc2)n1	Z1082340298	['Z1082340298', 'N-[(3-methyl-1,2,4-oxadiazol-5-yl)(phenyl)methyl]benzamide', 'Z1082340298', 'N-[(3-methyl-1,2,4-oxadiazol-5-yl)(phenyl)methyl]benzamide', None]	293.116427	2.678580000000001	positive	enamdisc	pluskal_enamine_5007_H22_id
SMDISKJTTJWEOH-UHFFFAOYSA-N	SMDISKJTTJWEOH	COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1	COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1	AKOS034077210	['AKOS034077210', 'Z2905584952', 'Methyl 1-[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]piperidine-4-carboxylate', 'methyl 1-{1-[2-(4-chlorophenyl)ethyl]-1H-1,2,3,4-tetrazol-5-yl}piperidine-4-carboxylate', 'AKOS034077210', 'methyl 1-{1-[2-(4-chlorophenyl)ethyl]-1H-1,2,3,4-tetrazol-5-yl}piperidine-4-carboxylate', None]	349.130553	1.5232799999999995	positive	enamdisc	pluskal_enamine_5007_H22_id
PMGLDCMGYHVDSZ-UHFFFAOYSA-N	PMGLDCMGYHVDSZ	Cc1cn2nc(NCC3(N4CCSCC4)CCCC3)sc2n1	Cc1cn2nc(NCC3(N4CCSCC4)CCCC3)sc2n1	AKOS034277860	['AKOS034277860', '6-methyl-N-{[1-(thiomorpholin-4-yl)cyclopentyl]methyl}imidazo[2,1-b][1,3,4]thiadiazol-2-amine', 'AKOS034277860', '6-methyl-N-{[1-(thiomorpholin-4-yl)cyclopentyl]methyl}imidazo[2,1-b][1,3,4]thiadiazol-2-amine', None]	337.139488	2.22319	both	enamdisc	pluskal_enamine_5007_H22_id
UFSZPTKPMUNUPH-UHFFFAOYSA-N	UFSZPTKPMUNUPH	O=C(Cc1cc2ccccc2[nH]c1=O)N1CCN(CCc2ccccc2)CC1	O=C(Cc1cc2ccccc2[nH]c1=O)N1CCN(CCc2ccccc2)CC1	AKOS034310134	['AKOS034310134', 'Z423320544', '3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1H-quinolin-2-one', '3-{2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl}-1,2-dihydroquinolin-2-one', 'AKOS034310134', '3-{2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl}-1,2-dihydroquinolin-2-one', None]	375.194677	2.8195500000000013	both	enamdisc	pluskal_enamine_5007_H22_id
NUXVFZXEHDRNMT-UHFFFAOYSA-N	NUXVFZXEHDRNMT	Cc1c(NS(=O)(=O)c2ccccc2)cc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1	Cc1c(NS(=O)(=O)c2ccccc2)cc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1	Z421523490	['Z421523490', 'N-(3-benzenesulfonamido-4-methylphenyl)-3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanamide', 'Z421523490', 'N-(3-benzenesulfonamido-4-methylphenyl)-3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanamide', None]	478.131091	3.275240000000001	both	enamdisc	pluskal_enamine_5007_H22_id
RNXIOAGCHJXRNL-UHFFFAOYSA-N	RNXIOAGCHJXRNL	CCC1(C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C)c1	CCC1(C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C)c1	Z1817660113	['Z1817660113', '2-ethyl-1-[(3-methylphenyl)methanesulfonyl]pyrrolidine-2-carboxylic acid', 'Z1817660113', '2-ethyl-1-[(3-methylphenyl)methanesulfonyl]pyrrolidine-2-carboxylic acid', None]	311.119129	2.0446	negative	enamdisc	pluskal_enamine_5007_H22_id
BEBBTFNQZAMHAD-UHFFFAOYSA-N	BEBBTFNQZAMHAD	CC(=O)N1CCN(C(=O)C(N)Cc2ccccc2)CC1	CC(=O)N1CCN(C(=O)C(N)Cc2ccccc2)CC1	SCHEMBL6161206	"['SCHEMBL6161206' 'AKOS009155883' 'Z320987710'
 '1-(4-Acetylpiperazin-1-yl)-2-amino-3-phenylpropan-1-one']"	275.163377	0.1923900000000007	positive	enamdisc	pluskal_enamine_5007_H22_id
UMSITAPVMZVENX-UHFFFAOYSA-N	UMSITAPVMZVENX	Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1	Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1	Z611400268	['Z611400268', '1-methyl-N-(2-methylbenzenesulfonyl)-2-oxopiperidine-4-carboxamide', 'Z611400268', '1-methyl-N-(2-methylbenzenesulfonyl)-2-oxopiperidine-4-carboxamide', None]	310.098728	0.5056	both	enamdisc	pluskal_enamine_5007_I3_id
YHYMVMCZJZTACW-UHFFFAOYSA-N	YHYMVMCZJZTACW	CNc1nc(C)cc(C(=O)NCC2CCCO2)n1	CNc1nc(C)cc(C(=O)NCC2CCCO2)n1	Z1978872380	['Z1978872380', '6-methyl-2-(methylamino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide', '6-methyl-2-(methylamino)-N-[(oxolan-2-yl)methyl]pyrimidine-4-carboxamide', 'Z1978872380', '6-methyl-2-(methylamino)-N-[(oxolan-2-yl)methyl]pyrimidine-4-carboxamide', None]	250.142976	0.2454899999999995	positive	enamdisc	pluskal_enamine_5007_I3_id
DACUBDAGRHAABD-UHFFFAOYSA-N	DACUBDAGRHAABD	O=C(c1c2ncccn2nc1)N1CCC(Cc2cc(F)ccc2)CC1	O=C(c1c2ncccn2nc1)N1CCC(Cc2cc(F)ccc2)CC1	Z728773478	['Z728773478', '[4-[(3-Fluorophenyl)methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone', '4-[(3-fluorophenyl)methyl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine', 'Z728773478', '4-[(3-fluorophenyl)methyl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine', None]	338.154289	2.6396700000000006	positive	enamdisc	pluskal_enamine_5007_I3_id
SYKFAMSSKCTCSH-UHFFFAOYSA-N	SYKFAMSSKCTCSH	O=C(C1CCCCS1(=O)=O)N1CCOCC12CC2	O=C(C1CCCCS1(=O)=O)N1CCOCC12CC2	AKOS031703544	['AKOS031703544', 'Z2017686546', '2-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}-1lambda6-thiane-1,1-dione', 'AKOS031703544', '2-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}-1lambda6-thiane-1,1-dione', None]	273.103479	0.3451000000000002	positive	enamdisc	pluskal_enamine_5007_I3_id
RZVVVARVYMEZIM-UHFFFAOYSA-N	RZVVVARVYMEZIM	Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1	Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1	Z1514310230	['Z1514310230', 'N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide', 'Z1514310230', 'N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide', None]	381.080409	2.4894500000000006	both	enamdisc	pluskal_enamine_5007_I3_id
AHWIQCNFNSWYFL-UHFFFAOYSA-N	AHWIQCNFNSWYFL	Cc1c(CNC(=O)N2CCCCC2CCC(=O)O)cn[nH]1	Cc1c(CNC(=O)N2CCCCC2CCC(=O)O)cn[nH]1	AKOS011491932	['AKOS011491932', 'Z963584658', '3-[1-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]piperidin-2-yl]propanoic acid', '3-(1-{[(3-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}piperidin-2-yl)propanoic acid', 'AKOS011491932', '3-(1-{[(3-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}piperidin-2-yl)propanoic acid', None]	294.169191	1.5376	both	enamdisc	pluskal_enamine_5007_I3_id
LLXNQIJZMKNQOP-UHFFFAOYSA-N	LLXNQIJZMKNQOP	COc1ccc(C2CCN(C(=O)c3ncc(C(N)=O)cc3)C2)cc1	COc1ccc(C2CCN(C(=O)c3ncc(C(N)=O)cc3)C2)cc1	AKOS026965885	['AKOS026965885', 'Z983206670', '6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide', 'AKOS026965885', '6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide', None]	325.142641	1.19226	positive	enamdisc	pluskal_enamine_5007_I3_id
OKPFCFDOTVVCKJ-UHFFFAOYSA-N	OKPFCFDOTVVCKJ	Cc1c(C)c(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)ccc1	Cc1c(C)c(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)ccc1	Z1147795528	['Z1147795528', 'N-(1-tert-butyl-1H-pyrazol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide', 'Z1147795528', 'N-(1-tert-butyl-1H-pyrazol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide', None]	354.205576	2.3759	both	enamdisc	pluskal_enamine_5007_I3_id
ZRWDXALFTTZAHT-UHFFFAOYSA-N	ZRWDXALFTTZAHT	O=C(NCCC1(O)CCC1)NCc1nnccc1	O=C(NCCC1(O)CCC1)NCc1nnccc1	3-[2-(1-hydroxycyclobutyl)ethyl]-1-[(pyridazin-3-yl)methyl]urea	['3-[2-(1-hydroxycyclobutyl)ethyl]-1-[(pyridazin-3-yl)methyl]urea']	250.142976	0.5261899999999997	both	enamdisc	pluskal_enamine_5007_I4_id
JRQXQLBCWNUEDH-UHFFFAOYSA-N	JRQXQLBCWNUEDH	CC(C(=O)NS(C)(=O)=O)c1cc(F)c(-c2cc(F)c(O)cc2)cc1	CC(C(=O)NS(C)(=O)=O)c1cc(F)c(-c2cc(F)c(O)cc2)cc1	2-{2,3'-difluoro-4'-hydroxy-[1,1'-biphenyl]-4-yl}-N-methanesulfonylpropanamide	"[""2-{2,3'-difluoro-4'-hydroxy-[1,1'-biphenyl]-4-yl}-N-methanesulfonylpropanamide""]"	355.068985	1.61956	negative	enamdisc	pluskal_enamine_5007_I4_id
OLOCSUDWWVHVQT-UHFFFAOYSA-N	OLOCSUDWWVHVQT	Cc1ccccc1CN(C(=O)c1c(C2CC2)cc[nH]1)C1CC1	Cc1ccccc1CN(C(=O)c1c(C2CC2)cc[nH]1)C1CC1	Z2301939327	['Z2301939327', 'N,3-dicyclopropyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-2-carboxamide', 'Z2301939327', 'N,3-dicyclopropyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-2-carboxamide', None]	294.173213	3.786480000000002	positive	enamdisc	pluskal_enamine_5007_I4_id
WQZLZEIFEMNFQZ-UHFFFAOYSA-N	WQZLZEIFEMNFQZ	Cc1ccccc1C1CC(N(C(=O)c2cnc3SCCn3c2=O)C2CC2)C1	Cc1ccccc1C1CC(N(C(=O)c2cnc3SCCn3c2=O)C2CC2)C1	Z1262102302	['Z1262102302', 'N-cyclopropyl-N-[3-(2-methylphenyl)cyclobutyl]-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide', 'Z1262102302', 'N-cyclopropyl-N-[3-(2-methylphenyl)cyclobutyl]-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide', None]	381.151098	3.835970000000003	positive	enamdisc	pluskal_enamine_5007_I4_id
KWMKCFMYVIFROL-MRVPVSSYSA-N	KWMKCFMYVIFROL	CC1C(=O)N(c2cc3c(cc2)CCC(=O)N3)C(=O)N1C	C[C@@H]1C(=O)N(c2cc3c(cc2)CCC(=O)N3)C(=O)N1C	Z2086806781	['Z2086806781', '(5R)-1,5-dimethyl-3-(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)imidazolidine-2,4-dione', 'Z2086806781', '(5R)-1,5-dimethyl-3-(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)imidazolidine-2,4-dione', None]	273.111341	0.54227	positive	enamdisc	pluskal_enamine_5007_I4_id
RNJNFOFWMDJJTF-UHFFFAOYSA-N	RNJNFOFWMDJJTF	NC(=O)c1cc(NC(=O)c2cnncc2)c(N2CCCCC2)cc1	NC(=O)c1cc(NC(=O)c2cnncc2)c(N2CCCCC2)cc1	Z1537180262	['Z1537180262', 'N-[5-carbamoyl-2-(piperidin-1-yl)phenyl]pyridazine-4-carboxamide', 'Z1537180262', 'N-[5-carbamoyl-2-(piperidin-1-yl)phenyl]pyridazine-4-carboxamide', None]	325.153875	0.9474599999999992	both	enamdisc	pluskal_enamine_5007_I4_id
MOUSBBZCYLLOHC-UHFFFAOYSA-N	MOUSBBZCYLLOHC	O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)CC12	O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)CC12	Z1548450001	['Z1548450001', '7-(quinoline-4-carbonyl)-octahydroimidazo[1,5-a]pyrazine-1,3-dione', 'Z1548450001', '7-(quinoline-4-carbonyl)-octahydroimidazo[1,5-a]pyrazine-1,3-dione', None]	310.10659	0.1278699999999997	both	enamdisc	pluskal_enamine_5007_I4_id
OISMGPWOPDMBFG-UHFFFAOYSA-N	OISMGPWOPDMBFG	CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1	CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1	AKOS005230120	['AKOS005230120', 'Z301517618', '1-methanesulfonyl-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide', 'AKOS005230120', '1-methanesulfonyl-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide', None]	338.166414	2.1244999999999994	both	enamdisc	pluskal_enamine_5007_I4_id
IJYYXWHBXLNVTN-UHFFFAOYSA-N	IJYYXWHBXLNVTN	CCS(=O)(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1	CCS(=O)(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1	Z373355580	['Z373355580', 'N-[1-(7H-purin-6-yl)piperidin-4-yl]ethane-1-sulfonamide', 'Z373355580', 'N-[1-(7H-purin-6-yl)piperidin-4-yl]ethane-1-sulfonamide', None]	310.121195	-0.5480299999999987	both	enamdisc	pluskal_enamine_5007_I5_id
UWPYQCMNGDSVKH-UHFFFAOYSA-N	UWPYQCMNGDSVKH	O=C(Cc1cc2c(cc1)cn[nH]2)Nc1n[nH]c(C2CCOCC2)c1	O=C(Cc1cc2c(cc1)cn[nH]2)Nc1n[nH]c(C2CCOCC2)c1	AKOS033688024	['AKOS033688024', '2-(1H-indazol-6-yl)-N-[5-(oxan-4-yl)-1H-pyrazol-3-yl]acetamide', 'AKOS033688024', '2-(1H-indazol-6-yl)-N-[5-(oxan-4-yl)-1H-pyrazol-3-yl]acetamide', None]	325.153875	1.4427499999999998	both	enamdisc	pluskal_enamine_5007_I5_id
FNKLINKVSMXCPK-UHFFFAOYSA-N	FNKLINKVSMXCPK	CC(Nc1nnc(C(N)=O)cc1)C1CCOCC1	CC(Nc1nnc(C(N)=O)cc1)C1CCOCC1	Z1426012593	['Z1426012593', '6-{[1-(oxan-4-yl)ethyl]amino}pyridazine-3-carboxamide', 'Z1426012593', '6-{[1-(oxan-4-yl)ethyl]amino}pyridazine-3-carboxamide', None]	250.142976	0.36718	both	enamdisc	pluskal_enamine_5007_I5_id
YZHKQCPVKCCQLG-UHFFFAOYSA-N	YZHKQCPVKCCQLG	CC(C)n1cnc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c1	CC(C)n1cnc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c1	Z1509899252	['Z1509899252', '4-phenyl-2-{[1-(propan-2-yl)-1H-imidazol-4-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline', 'Z1509899252', '4-phenyl-2-{[1-(propan-2-yl)-1H-imidazol-4-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline', None]	381.151098	3.528260000000002	positive	enamdisc	pluskal_enamine_5007_I5_id
PRAMFORKQSRAHP-UHFFFAOYSA-N	PRAMFORKQSRAHP	CS(=O)(=O)c1cnc(N2CCN(C3CC3)C(=O)C2)cc1	CS(=O)(=O)c1cnc(N2CCN(C3CC3)C(=O)C2)cc1	Z2091545417	['Z2091545417', '1-cyclopropyl-4-(5-methanesulfonylpyridin-2-yl)piperazin-2-one', 'Z2091545417', '1-cyclopropyl-4-(5-methanesulfonylpyridin-2-yl)piperazin-2-one', None]	295.099062	-0.1925199999999998	positive	enamdisc	pluskal_enamine_5007_I5_id
ULXVUCOPFJSZGM-UHFFFAOYSA-N	ULXVUCOPFJSZGM	COCC1CCN(S(=O)(=O)c2c(O)cccc2OC(F)(F)F)C1	COCC1CCN(S(=O)(=O)c2c(O)cccc2OC(F)(F)F)C1	Z2917276773	['Z2917276773', '2-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3-(trifluoromethoxy)phenol', 'Z2917276773', '2-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3-(trifluoromethoxy)phenol', None]	355.070128	0.9149700000000004	negative	enamdisc	pluskal_enamine_5007_I5_id
JKWSWRDYAOQWIX-UHFFFAOYSA-N	JKWSWRDYAOQWIX	O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1	O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1	5-(1-benzoylpiperidin-4-yl)-1,3,4-oxadiazol-2-ol	['5-(1-benzoylpiperidin-4-yl)-1,3,4-oxadiazol-2-ol', '1417362-98-1', '5-(1-benzoylpiperidin-4-yl)-3H-1,3,4-oxadiazol-2-one', '(4-(5-Hydroxy-1,3,4-oxadiazol-2-yl)piperidin-1-yl)(phenyl)methanone', 'MFCD24849107', 'AKOS015998103', 'LS-07080', 'Z2027230979', '5-(1-benzoylpiperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one', '5-(1-benzoylpiperidin-4-yl)-1,3,4-oxadiazol-2-ol', '5-(1-benzoylpiperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one', None]	273.111341	2.17317	both	enamdisc	pluskal_enamine_5007_I5_id
AGPIXRKMZSNVNR-UHFFFAOYSA-N	AGPIXRKMZSNVNR	O=C1CC2(CCN(C(=O)CCc3cn(-c4ccccc4)nc3)C2)CN1	O=C1CC2(CCN(C(=O)CCc3cn(-c4ccccc4)nc3)C2)CN1	Z1919914815	['Z1919914815', '7-[3-(1-phenyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-3-one', 'Z1919914815', '7-[3-(1-phenyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-3-one', None]	338.174276	1.29878	positive	enamdisc	pluskal_enamine_5007_I5_id
HGPQJSIALUOWRP-UHFFFAOYSA-N	HGPQJSIALUOWRP	Cc1ccc(-c2c(C(=O)N3CCN4C(=O)NC(=O)C4C3)scc2)cc1	Cc1ccc(-c2c(C(=O)N3CCN4C(=O)NC(=O)C4C3)scc2)cc1	Z1342134939	['Z1342134939', '7-[3-(4-methylphenyl)thiophene-2-carbonyl]-octahydroimidazo[1,5-a]pyrazine-1,3-dione', 'Z1342134939', '7-[3-(4-methylphenyl)thiophene-2-carbonyl]-octahydroimidazo[1,5-a]pyrazine-1,3-dione', None]	355.099062	1.61028	positive	enamdisc	pluskal_enamine_5007_I6_id
SOWNOUBHZVVYCI-UHFFFAOYSA-N	SOWNOUBHZVVYCI	Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1	Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1	AKOS012180681	['AKOS012180681', 'Z1033090364', '3-[(1-methyl-1H-pyrazol-5-yl)formamido]-2-phenylpropanoic acid', 'AKOS012180681', '3-[(1-methyl-1H-pyrazol-5-yl)formamido]-2-phenylpropanoic acid', None]	273.111341	0.9088799999999996	both	enamdisc	pluskal_enamine_5007_I6_id
COTKXKNONPOAOK-UHFFFAOYSA-N	COTKXKNONPOAOK	COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1	COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1	Z2328665175	['Z2328665175', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-(2-methoxyethyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide', 'Z2328665175', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-(2-methoxyethyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide', None]	381.160994	1.4762799999999998	positive	enamdisc	pluskal_enamine_5007_I6_id
MTXKEUKJEYODQC-UHFFFAOYSA-N	MTXKEUKJEYODQC	COc1c(S(=O)(=O)NC2CC=CCC2)ccc(C(=O)O)c1	COc1c(S(=O)(=O)NC2CC=CCC2)ccc(C(=O)O)c1	Z1791111952	['Z1791111952', '4-[(cyclohex-3-en-1-yl)sulfamoyl]-3-methoxybenzoic acid', 'Z1791111952', '4-[(cyclohex-3-en-1-yl)sulfamoyl]-3-methoxybenzoic acid', None]	311.082744	1.1552699999999998	negative	enamdisc	pluskal_enamine_5007_I6_id
NOQQGQGGULIZAB-UHFFFAOYSA-N	NOQQGQGGULIZAB	O=C(NCc1nc(C2CC2)no1)NC1CCCC1	O=C(NCc1nc(C2CC2)no1)NC1CCCC1	Z744047092	['Z744047092', '1-cyclopentyl-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]urea', 'Z744047092', '1-cyclopentyl-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]urea', None]	250.142976	1.5793799999999998	positive	enamdisc	pluskal_enamine_5007_I6_id
CHQZAGKFJYRAIA-UHFFFAOYSA-N	CHQZAGKFJYRAIA	CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4c3c(O)ccc4)c12	CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4c3c(O)ccc4)c12	Z2221563640	['Z2221563640', 'N-{4-ethyl-6-methyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}-7-hydroxy-2,3-dihydro-1H-indene-1-carboxamide', 'Z2221563640', 'N-{4-ethyl-6-methyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}-7-hydroxy-2,3-dihydro-1H-indene-1-carboxamide', None]	325.153875	0.7973300000000001	both	enamdisc	pluskal_enamine_5007_I6_id
UPUVPTFVHNDGRL-UHFFFAOYSA-N	UPUVPTFVHNDGRL	CC1Oc2c(cc(Nc3c4cc[nH]c4ncn3)cc2)NC1=O	CC1Oc2c(cc(Nc3c4cc[nH]c4ncn3)cc2)NC1=O	Z1039064518	['Z1039064518', '2-methyl-6-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-3,4-dihydro-2H-1,4-benzoxazin-3-one', 'Z1039064518', '2-methyl-6-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-3,4-dihydro-2H-1,4-benzoxazin-3-one', None]	295.106925	0.3882399999999996	both	enamdisc	pluskal_enamine_5007_I6_id
RNYTUKQBOFHRLP-UHFFFAOYSA-N	RNYTUKQBOFHRLP	COc1cc(N2CCN(C(C)c3nc4ccccc4o3)CC2)ncc1	COc1cc(N2CCN(C(C)c3nc4ccccc4o3)CC2)ncc1	Z1615937748	['Z1615937748', '2-{1-[4-(4-methoxypyridin-2-yl)piperazin-1-yl]ethyl}-1,3-benzoxazole', 'Z1615937748', '2-{1-[4-(4-methoxypyridin-2-yl)piperazin-1-yl]ethyl}-1,3-benzoxazole', None]	338.174276	1.7884499999999997	positive	enamdisc	pluskal_enamine_5007_I6_id
WAJQPPZVRHOWBU-UHFFFAOYSA-N	WAJQPPZVRHOWBU	CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1	CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1	Z763179506	['Z763179506', '4-(5-cyanopyridin-2-yl)-N-(1-ethyl-1H-pyrazol-4-yl)piperazine-1-carboxamide', 'Z763179506', '4-(5-cyanopyridin-2-yl)-N-(1-ethyl-1H-pyrazol-4-yl)piperazine-1-carboxamide', None]	325.165108	0.7078499999999994	both	enamdisc	pluskal_enamine_5007_I7_id
DXOPBLVMMIAQJE-UHFFFAOYSA-N	DXOPBLVMMIAQJE	O=C(NCc1cc(-n2ccnc2)ncc1)NCC1CCN(CC(F)(F)F)C1	O=C(NCc1cc(-n2ccnc2)ncc1)NCC1CCN(CC(F)(F)F)C1	Z976967334	['Z976967334', '1-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-3-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}urea', 'Z976967334', '1-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-3-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}urea', None]	382.172894	1.7059799999999998	both	enamdisc	pluskal_enamine_5007_I7_id
INANOZYIXWCUGE-UHFFFAOYSA-N	INANOZYIXWCUGE	CC(C(=O)Nc1c(Cl)ccc([N+](=O)[O-])c1)N(C)CC1CCCC1O	CC(C(=O)Nc1c(Cl)ccc([N+](=O)[O-])c1)N(C)CC1CCCC1O	AKOS033389083	['AKOS033389083', 'Z1514931360', 'N-(2-chloro-5-nitrophenyl)-2-{[(2-hydroxycyclopentyl)methyl](methyl)amino}propanamide', 'AKOS033389083', 'N-(2-chloro-5-nitrophenyl)-2-{[(2-hydroxycyclopentyl)methyl](methyl)amino}propanamide', None]	355.129884	1.90678	both	enamdisc	pluskal_enamine_5007_I7_id
FNEPINKQAWXVHE-RISCZKNCSA-N	FNEPINKQAWXVHE	O=C(O)c1cccc(C(=O)NCC23OCCCC2C3(F)F)c1	O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1	Z2595687625	['Z2595687625', 'rac-3-({[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl}carbamoyl)benzoic acid', 'Z2595687625', 'rac-3-({[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl}carbamoyl)benzoic acid', None]	311.096914	1.8194799999999995	both	enamdisc	pluskal_enamine_5007_I7_id
VEVBPTORBTVGEU-UHFFFAOYSA-N	VEVBPTORBTVGEU	CNC(=O)c1ncc(C(=O)N2CCN(C)CC2c2ccccc2)cc1	CNC(=O)c1ncc(C(=O)N2CCN(C)CC2c2ccccc2)cc1	Z1102117143	['Z1102117143', 'N-methyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)pyridine-2-carboxamide', 'Z1102117143', 'N-methyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)pyridine-2-carboxamide', None]	338.174276	1.4059699999999995	positive	enamdisc	pluskal_enamine_5007_I7_id
OOEFCRPOGQDRDE-UHFFFAOYSA-N	OOEFCRPOGQDRDE	O=C(O)CCC1CCCN(C(=O)Nc2cc(F)cnc2)C1	O=C(O)CCC1CCCN(C(=O)Nc2cc(F)cnc2)C1	Z1994698164	['Z1994698164', '3-{1-[(5-fluoropyridin-3-yl)carbamoyl]piperidin-3-yl}propanoic acid', 'Z1994698164', '3-{1-[(5-fluoropyridin-3-yl)carbamoyl]piperidin-3-yl}propanoic acid', None]	295.13322	1.94879	both	enamdisc	pluskal_enamine_5007_I7_id
RKIAFNXFMSHHPX-UHFFFAOYSA-N	RKIAFNXFMSHHPX	CC1CN(Cc2nnc(C3CC3)n2C)CCC1O	CC1CN(Cc2nnc(C3CC3)n2C)CCC1O	Z1742092902	['Z1742092902', '1-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylpiperidin-4-ol', 'Z1742092902', '1-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylpiperidin-4-ol', None]	250.179361	0.7857799999999997	positive	enamdisc	pluskal_enamine_5007_I7_id
AJOLJMVZEVQBCO-UHFFFAOYSA-N	AJOLJMVZEVQBCO	OC1CCCN(c2ncc(-c3ccccc3)s2)CC1	OC1CCCN(c2ncc(-c3ccccc3)s2)CC1	1-(5-Phenyl-1,3-thiazol-2-yl)azepan-4-ol	['1-(5-Phenyl-1,3-thiazol-2-yl)azepan-4-ol' 'Z2218211894']	274.113984	2.4006700000000007	positive	enamdisc	pluskal_enamine_5007_I7_id
CXVLSMFTHFRAKK-CYBMUJFWSA-N	CXVLSMFTHFRAKK	Cn1c(N2CCC(NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O	Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O	Z3686950295	['Z3686950295', '2-(1H-1,3-benzodiazol-1-yl)-N-[(3R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]acetamide', 'Z3686950295', '2-(1H-1,3-benzodiazol-1-yl)-N-[(3R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]acetamide', None]	382.175339	0.8195500000000009	both	enamdisc	pluskal_enamine_5007_I8_id
QFTULXOULVBLEA-UHFFFAOYSA-N	QFTULXOULVBLEA	O=C(c1c[nH]c2c1ccc([N+](=O)[O-])c2)N1CCc2c(C1)[nH]cn2	O=C(c1c[nH]c2c1ccc([N+](=O)[O-])c2)N1CCc2c(C1)[nH]cn2	AKOS033807874	['AKOS033807874', 'Z2227115318', '(6-nitro-1H-indol-3-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone', '3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-nitro-1H-indole', 'AKOS033807874', '3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-nitro-1H-indole', None]	311.101839	1.02454	both	enamdisc	pluskal_enamine_5007_I8_id
VPXUAOKAPBVWCT-UHFFFAOYSA-N	VPXUAOKAPBVWCT	CCN1CCCC(CNC(=O)c2nn(C)cc2)C1	CCN1CCCC(CNC(=O)c2nn(C)cc2)C1	Z1068685582	['Z1068685582', 'N-[(1-ethylpiperidin-3-yl)methyl]-1-methyl-1H-pyrazole-3-carboxamide', 'Z1068685582', 'N-[(1-ethylpiperidin-3-yl)methyl]-1-methyl-1H-pyrazole-3-carboxamide', None]	250.179361	0.8270899999999994	positive	enamdisc	pluskal_enamine_5007_I8_id
CLRLCGPMTICILL-UHFFFAOYSA-N	CLRLCGPMTICILL	CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1	CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1	4-benzyl-1-{6-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidine	['4-benzyl-1-{6-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidine']	338.210661	2.30557	positive	enamdisc	pluskal_enamine_5007_I8_id
RALKTSYJTDLMHS-RTBURBONSA-N	RALKTSYJTDLMHS	Cc1cccc(-c2cccc(C(=O)N3CC(CO)C(CO)C3)c2)c1	Cc1cccc(-c2cccc(C(=O)N3C[C@H](CO)[C@@H](CO)C3)c2)c1	rac-[(3R,4R)-4-(hydroxymethyl)-1-{3'-methyl-[1,1'-biphenyl]-3-carbonyl}pyrrolidin-3-yl]methanol	"[""rac-[(3R,4R)-4-(hydroxymethyl)-1-{3'-methyl-[1,1'-biphenyl]-3-carbonyl}pyrrolidin-3-yl]methanol""]"	325.167794	1.84538	both	enamdisc	pluskal_enamine_5007_I8_id
PFONINFETZGPEO-JTQLQIEISA-N	PFONINFETZGPEO	CC(NC(=O)c1cnc(C(C)C)s1)C(=O)N1CCCC1	CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1	Z1985251747	['Z1985251747', 'N-[(2S)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide', 'Z1985251747', 'N-[(2S)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide', None]	295.135448	1.89778	positive	enamdisc	pluskal_enamine_5007_I8_id
CXFPWMRBWJPWBZ-UHFFFAOYSA-N	CXFPWMRBWJPWBZ	COc1ccccc1CN1C(=O)NC(C)(C2CC2)C1=O	COc1ccccc1CN1C(=O)NC(C)(C2CC2)C1=O	Z15671660	['Z15671660', '5-cyclopropyl-3-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione', 'Z15671660', '5-cyclopropyl-3-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione', None]	274.131742	1.39858	missing	enamdisc	pluskal_enamine_5007_I8_id
YFVITJNKPMMCBB-UHFFFAOYSA-N	YFVITJNKPMMCBB	Cc1nn(-c2ccccc2)cc1CNCC1CCC2(CCOCC2)C1O	Cc1nn(-c2ccccc2)cc1CNCC1CCC2(CCOCC2)C1O	Z2017619463	['Z2017619463', '3-[[(3-Methyl-1-phenylpyrazol-4-yl)methylamino]methyl]-8-oxaspiro[4.5]decan-4-ol', '2-({[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-8-oxaspiro[4.5]decan-1-ol', 'Z2017619463', '2-({[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-8-oxaspiro[4.5]decan-1-ol', None]	355.225977	2.538590000000001	both	enamdisc	pluskal_enamine_5007_I8_id
VIGBQOYIPSBAKL-UHFFFAOYSA-N	VIGBQOYIPSBAKL	CCN(C(=O)Nc1c(C)n(CC)nc1C)C1CC1	CCN(C(=O)Nc1c(C)n(CC)nc1C)C1CC1	Z1580803709	['Z1580803709', '3-cyclopropyl-3-ethyl-1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea', 'Z1580803709', '3-cyclopropyl-3-ethyl-1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea', None]	250.179361	2.04601	positive	enamdisc	pluskal_enamine_5007_I9_id
RABXJIRZTDVULW-UHFFFAOYSA-N	RABXJIRZTDVULW	CC(NC(=O)C(C)(C)C)c1nc(-c2ccncc2)no1	CC(NC(=O)C(C)(C)C)c1nc(-c2ccncc2)no1	Z1197800635	['Z1197800635', '2,2-dimethyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide', 'Z1197800635', '2,2-dimethyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide', None]	274.142976	1.92017	positive	enamdisc	pluskal_enamine_5007_I9_id
FRDCNUSIFLJYNF-UHFFFAOYSA-N	FRDCNUSIFLJYNF	Cc1cc(C)c(S(=O)(=O)NC(=O)C2CCOC(C)C2)cc1	Cc1cc(C)c(S(=O)(=O)NC(=O)C2CCOC(C)C2)cc1	Z1602670993	['Z1602670993', 'N-(2,4-dimethylbenzenesulfonyl)-2-methyloxane-4-carboxamide', 'Z1602670993', 'N-(2,4-dimethylbenzenesulfonyl)-2-methyloxane-4-carboxamide', None]	311.119129	1.7060099999999998	negative	enamdisc	pluskal_enamine_5007_I9_id
AGFCMZIZSJTEJV-UHFFFAOYSA-N	AGFCMZIZSJTEJV	COc1cc(CC(=O)O)c(S(=O)(=O)N(C)Cc2ccco2)cc1	COc1cc(CC(=O)O)c(S(=O)(=O)N(C)Cc2ccco2)cc1	Z445171274	['Z445171274', '2-(2-{[(furan-2-yl)methyl](methyl)sulfamoyl}-5-methoxyphenyl)acetic acid', 'Z445171274', '2-(2-{[(furan-2-yl)methyl](methyl)sulfamoyl}-5-methoxyphenyl)acetic acid', None]	339.077658	1.0561599999999998	both	enamdisc	pluskal_enamine_5007_I9_id
OIFPGFGKXNRGFM-UHFFFAOYSA-N	OIFPGFGKXNRGFM	Cn1cnc2c1ncnc2N1CCC(Cc2ccc(F)cc2)CC1	Cn1cnc2c1ncnc2N1CCC(Cc2ccc(F)cc2)CC1	AKOS032972641	['AKOS032972641', 'Z1002288274', '6-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-9-methyl-9H-purine', 'AKOS032972641', '6-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-9-methyl-9H-purine', None]	325.170274	2.09776	positive	enamdisc	pluskal_enamine_5007_I9_id
KGMQRHLXHOMWOZ-UHFFFAOYSA-N	KGMQRHLXHOMWOZ	Cc1c(N2CCN(C(=O)c3c(F)ccc(N4CCCC4=O)c3)CC2)cncc1	Cc1c(N2CCN(C(=O)c3c(F)ccc(N4CCCC4=O)c3)CC2)cncc1	1-{4-fluoro-3-[4-(4-methylpyridin-3-yl)piperazine-1-carbonyl]phenyl}pyrrolidin-2-one	['1-{4-fluoro-3-[4-(4-methylpyridin-3-yl)piperazine-1-carbonyl]phenyl}pyrrolidin-2-one']	382.180504	1.74768	positive	enamdisc	pluskal_enamine_5007_I9_id
GYUGXWKEUXGKNL-UHFFFAOYSA-N	GYUGXWKEUXGKNL	CC1(C)CN(c2c3cn[nH]c3ncn2)Cc2ccccc2O1	CC1(C)CN(c2c3cn[nH]c3ncn2)Cc2ccccc2O1	Z2143936943	['Z2143936943', '2,2-dimethyl-4-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine', 'Z2143936943', '2,2-dimethyl-4-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine', None]	295.14331	1.2043499999999998	positive	enamdisc	pluskal_enamine_5007_I9_id
FVSUZXZTFYHSTE-UHFFFAOYSA-N	FVSUZXZTFYHSTE	O=C(c1nc2c(cc1)[nH]c(=O)[nH]2)N1Cc2ccccc2-c2ccccc2C1	O=C(c1nc2c(cc1)[nH]c(=O)[nH]2)N1Cc2ccccc2-c2ccccc2C1	Z2027558239	['Z2027558239', '5-{9-azatricyclo[9.4.0.0,2,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carbonyl}-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', 'Z2027558239', '5-{9-azatricyclo[9.4.0.0,2,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carbonyl}-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', None]	356.127326	3.001520000000001	both	enamdisc	pluskal_enamine_5007_I9_id
SNAWXATWOMPWHW-MNOVXSKESA-N	SNAWXATWOMPWHW	COc1cc(Br)cc(CNC(=O)C2CC2C(N)=O)c1	COc1cc(Br)cc(CNC(=O)[C@H]2C[C@H]2C(N)=O)c1	rac-(1R,2S)-N1-[(3-bromo-5-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide	['rac-(1R,2S)-N1-[(3-bromo-5-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide']	326.026604	0.67818	negative	enamdisc	pluskal_enamine_5007_I10_id
KQJYYRGBUSRHNG-UHFFFAOYSA-N	KQJYYRGBUSRHNG	CCCN(Cc1c(F)cccc1Cl)C(=O)c1n[nH]c(C(=O)O)c1	CCCN(Cc1c(F)cccc1Cl)C(=O)c1n[nH]c(C(=O)O)c1	Z3523629996	['Z3523629996', '3-{[(2-chloro-6-fluorophenyl)methyl](propyl)carbamoyl}-1H-pyrazole-5-carboxylic acid', 'Z3523629996', '3-{[(2-chloro-6-fluorophenyl)methyl](propyl)carbamoyl}-1H-pyrazole-5-carboxylic acid', None]	339.078597	2.7886700000000006	both	enamdisc	pluskal_enamine_5007_I10_id
BHTUUFVHLYBNFD-UHFFFAOYSA-N	BHTUUFVHLYBNFD	FC(F)Oc1cc2c(cc1CNC1CCC(N3CCCCC3)CC1)OCO2	FC(F)Oc1cc2c(cc1CNC1CCC(N3CCCCC3)CC1)OCO2	Z1357431895	['Z1357431895', 'N-{[6-(difluoromethoxy)-1,3-dioxaindan-5-yl]methyl}-4-(piperidin-1-yl)cyclohexan-1-amine', 'Z1357431895', 'N-{[6-(difluoromethoxy)-1,3-dioxaindan-5-yl]methyl}-4-(piperidin-1-yl)cyclohexan-1-amine', None]	382.206799	2.4614600000000006	positive	enamdisc	pluskal_enamine_5007_I10_id
GSUVNXCCUOQCIS-UHFFFAOYSA-N	GSUVNXCCUOQCIS	Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1	Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1	Z1096835128	['Z1096835128', 'N-[2-methyl-1-(2-methylphenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide', 'Z1096835128', 'N-[2-methyl-1-(2-methylphenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide', None]	274.168128	1.6015	both	enamdisc	pluskal_enamine_5007_I10_id
XUWBOHVAQPYLQC-UHFFFAOYSA-N	XUWBOHVAQPYLQC	CC(c1cccs1)N(C)C(=O)Cn1cnnn1	CC(c1cccs1)N(C)C(=O)Cn1cnnn1	Z167438800	['Z167438800', 'N-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)-N-[1-(thiophen-2-yl)ethyl]acetamide', 'Z167438800', 'N-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)-N-[1-(thiophen-2-yl)ethyl]acetamide', None]	251.084081	0.8994900000000001	positive	enamdisc	pluskal_enamine_5007_I10_id
HSPABWYIPDGCTD-UHFFFAOYSA-N	HSPABWYIPDGCTD	CC(O)(CC(=O)NC1CCOC2(CCCCC2)C1)C1CC1	CC(O)(CC(=O)NC1CCOC2(CCCCC2)C1)C1CC1	Z1517891008	['Z1517891008', '3-cyclopropyl-3-hydroxy-N-{1-oxaspiro[5.5]undecan-4-yl}butanamide', 'Z1517891008', '3-cyclopropyl-3-hydroxy-N-{1-oxaspiro[5.5]undecan-4-yl}butanamide', None]	295.214744	2.5356	both	enamdisc	pluskal_enamine_5007_I10_id
DTTZGEIUDPEBPS-UHFFFAOYSA-N	DTTZGEIUDPEBPS	COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1	COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1	3-(4-methoxyphenyl)-1-{7-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-1-yl}propan-1-one	['3-(4-methoxyphenyl)-1-{7-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-1-yl}propan-1-one']	311.163377	1.4568699999999994	positive	enamdisc	pluskal_enamine_5007_I10_id
KJZFEGXFEXFODH-UHFFFAOYSA-N	KJZFEGXFEXFODH	COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1	COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1	1-(3,5-dimethoxyphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]pyrrolidin-2-one	['1-(3,5-dimethoxyphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]pyrrolidin-2-one']	356.184841	0.5568800000000012	positive	enamdisc	pluskal_enamine_5007_I10_id
WKLZTFYCKUZSFL-UHFFFAOYSA-N	WKLZTFYCKUZSFL	O=S(=O)(c1cc(Br)cnc1)N1CCC(Oc2ccncc2)C1	O=S(=O)(c1cc(Br)cnc1)N1CCC(Oc2ccncc2)C1	3-bromo-5-{[3-(pyridin-4-yloxy)pyrrolidin-1-yl]sulfonyl}pyridine	['3-bromo-5-{[3-(pyridin-4-yloxy)pyrrolidin-1-yl]sulfonyl}pyridine']	382.993924	1.5106800000000002	positive	enamdisc	pluskal_enamine_5007_I11_id
GCLYZEMHMUBPPP-UHFFFAOYSA-N	GCLYZEMHMUBPPP	O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1	O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1	Z1402594786	['Z1402594786', '3-cyclopropyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridin-3-yl]urea', 'Z1402594786', '3-cyclopropyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridin-3-yl]urea', None]	275.088161	2.21378	positive	enamdisc	pluskal_enamine_5007_I11_id
MOLWYVKSGFIILW-UHFFFAOYSA-N	MOLWYVKSGFIILW	Cc1c(C(=O)NCc2nncn2C(C)C)oc(Br)c1	Cc1c(C(=O)NCc2nncn2C(C)C)oc(Br)c1	Z1185511921	['Z1185511921', '5-bromo-3-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide', 'Z1185511921', '5-bromo-3-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide', None]	326.037838	2.28879	positive	enamdisc	pluskal_enamine_5007_I11_id
KTFOJLBCZDAXTM-UHFFFAOYSA-N	KTFOJLBCZDAXTM	CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCC(=O)NC2=O)cc1	CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCC(=O)NC2=O)cc1	Z1269640261	['Z1269640261', '4-(dimethylsulfamoyl)-N-(2,6-dioxopiperidin-3-yl)benzamide', 'Z1269640261', '4-(dimethylsulfamoyl)-N-(2,6-dioxopiperidin-3-yl)benzamide', None]	339.088892	-0.6908199999999987	negative	enamdisc	pluskal_enamine_5007_I11_id
CSRUGDIJNZNJMG-UHFFFAOYSA-N	CSRUGDIJNZNJMG	COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1	COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1	Z1272417523	['Z1272417523', 'N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2-methylpyrimidin-4-amine', 'Z1272417523', 'N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2-methylpyrimidin-4-amine', None]	356.184841	1.10407	both	enamdisc	pluskal_enamine_5007_I11_id
ZKALILQLZSNGNI-UHFFFAOYSA-N	ZKALILQLZSNGNI	Nc1nccnc1C(=O)Nc1cc(N2C(=O)CNC2=O)ccc1	Nc1nccnc1C(=O)Nc1cc(N2C(=O)CNC2=O)ccc1	CHEMBL4951922	"['CHEMBL4951922' 'AKOS034265890' 'Z383922454'
 '3-amino-N-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]pyrazine-2-carboxamide']"	312.097088	-0.8292400000000002	both	enamdisc	pluskal_enamine_5007_I11_id
GTVVTWUDBOTKEK-UHFFFAOYSA-N	GTVVTWUDBOTKEK	O=C(NCc1ccccc1)c1c[nH]c2c1cccn2	O=C(NCc1ccccc1)c1c[nH]c2c1cccn2	Z729758892	['Z729758892' 'N-benzyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide']	251.105862	1.95506	both	enamdisc	pluskal_enamine_5007_I11_id
AQHASQHIHGYWAU-UHFFFAOYSA-N	AQHASQHIHGYWAU	O=C(CNC(=O)C1CC1)Nc1cc(C(=O)O)c(Cl)cc1	O=C(CNC(=O)C1CC1)Nc1cc(C(=O)O)c(Cl)cc1	AKOS034712131	['AKOS034712131', 'Z929118414', '2-chloro-5-[2-(cyclopropylformamido)acetamido]benzoic acid', 'AKOS034712131', '2-chloro-5-[2-(cyclopropylformamido)acetamido]benzoic acid', None]	296.056385	1.06758	both	enamdisc	pluskal_enamine_5007_I11_id
MFGFKAOYJAUFNT-UHFFFAOYSA-N	MFGFKAOYJAUFNT	Cc1c(CNC2CCOCC2)n2ccsc2n1	Cc1c(CNC2CCOCC2)n2ccsc2n1	N-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)oxan-4-amine	['N-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)oxan-4-amine']	251.109233	1.64919	positive	enamdisc	pluskal_enamine_5007_I12_id
FUARWXPBLNAKTA-UHFFFAOYSA-N	FUARWXPBLNAKTA	Cc1cc(C)c(OCC(=O)Nc2ncc(-c3ccccn3)s2)cc1	Cc1cc(C)c(OCC(=O)Nc2ncc(-c3ccccn3)s2)cc1	Z2086948752	['Z2086948752', '2-(2,4-dimethylphenoxy)-N-[5-(pyridin-2-yl)-1,3-thiazol-2-yl]acetamide', 'Z2086948752', '2-(2,4-dimethylphenoxy)-N-[5-(pyridin-2-yl)-1,3-thiazol-2-yl]acetamide', None]	339.104148	2.5069800000000004	positive	enamdisc	pluskal_enamine_5007_I12_id
IIBMWPBZFDSATR-UHFFFAOYSA-N	IIBMWPBZFDSATR	Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C	Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C	AKOS014708986	['AKOS014708986', '2,3-dimethyl-N-(oxolan-2-ylmethyl)-5-sulfamoylbenzamide', 'Z1259251896', '2,3-dimethyl-N-[(oxolan-2-yl)methyl]-5-sulfamoylbenzamide', 'AKOS014708986', '2,3-dimethyl-N-[(oxolan-2-yl)methyl]-5-sulfamoylbenzamide', None]	312.114378	0.5875000000000004	both	enamdisc	pluskal_enamine_5007_I12_id
RBKNFQHYBAYEIJ-UHFFFAOYSA-N	RBKNFQHYBAYEIJ	O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O	O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O	Z999869770	['Z999869770', 'N-(2-hydroxypyridin-3-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide', 'Z999869770', 'N-(2-hydroxypyridin-3-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide', None]	296.09094	1.7286399999999995	both	enamdisc	pluskal_enamine_5007_I12_id
OWLMWXBRIRDFQT-UHFFFAOYSA-N	OWLMWXBRIRDFQT	O=C(Cn1c(=O)oc2c1ccc([N+](=O)[O-])c2)N1CCc2c1cc(F)cc2	O=C(Cn1c(=O)oc2c1ccc([N+](=O)[O-])c2)N1CCc2c1cc(F)cc2	AKOS034716906	['AKOS034716906', 'Z941443886', '3-[2-(6-Fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one', '3-[2-(6-fluoro-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-6-nitro-2,3-dihydro-1,3-benzoxazol-2-one', 'AKOS034716906', '3-[2-(6-fluoro-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-6-nitro-2,3-dihydro-1,3-benzoxazol-2-one', None]	357.076099	1.88664	negative	enamdisc	pluskal_enamine_5007_I12_id
COLXAOPMAYTLTJ-UHFFFAOYSA-N	COLXAOPMAYTLTJ	CNC(=O)c1ccc(NCc2nc(C)c(C)s2)cc1	CNC(=O)c1ccc(NCc2nc(C)c(C)s2)cc1	AKOS034107583	['AKOS034107583', 'Z2895082546', '4-{[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]amino}-N-methylbenzamide', 'AKOS034107583', '4-{[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]amino}-N-methylbenzamide', None]	275.109233	2.13219	positive	enamdisc	pluskal_enamine_5007_I12_id
BRYBRYIWTSAFGP-UHFFFAOYSA-N	BRYBRYIWTSAFGP	CN(Cc1cc2ccccc2[nH]1)C(=O)C1CC(=O)N(c2c(F)cccc2F)C1	CN(Cc1cc2ccccc2[nH]1)C(=O)C1CC(=O)N(c2c(F)cccc2F)C1	1-(2,6-difluorophenyl)-N-[(1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide	['1-(2,6-difluorophenyl)-N-[(1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide']	383.144533	2.5938600000000003	both	enamdisc	pluskal_enamine_5007_I12_id
QJSXEFJMWYFAEJ-UHFFFAOYSA-N	QJSXEFJMWYFAEJ	Cn1ncc(Br)c1CC(=O)NC12CCCC1NCC2	Cn1ncc(Br)c1CC(=O)NC12CCCC1NCC2	Z2860179829	['Z2860179829', '2-(4-bromo-1-methyl-1H-pyrazol-5-yl)-N-{octahydrocyclopenta[b]pyrrol-3a-yl}acetamide', 'Z2860179829', '2-(4-bromo-1-methyl-1H-pyrazol-5-yl)-N-{octahydrocyclopenta[b]pyrrol-3a-yl}acetamide', None]	326.074223	1.07119	positive	enamdisc	pluskal_enamine_5007_I12_id
XLDLYPDBKHQLQG-UHFFFAOYSA-N	XLDLYPDBKHQLQG	CN1CCN(C2CCC(NC(=O)C3CCC(c4ccccc4)CC3)CC2)CC1	CN1CCN(C2CCC(NC(=O)C3CCC(c4ccccc4)CC3)CC2)CC1	Z1695735372	['Z1695735372', '4-phenyl-N-[(1s,4s)-4-(4-methylpiperazin-1-yl)cyclohexyl]cyclohexane-1-carboxamide', 'Z1695735372', '4-phenyl-N-[(1s,4s)-4-(4-methylpiperazin-1-yl)cyclohexyl]cyclohexane-1-carboxamide', None]	383.293663	3.580490000000002	both	enamdisc	pluskal_enamine_5007_I13_id
UNIBAJODRAQYHR-UHFFFAOYSA-N	UNIBAJODRAQYHR	O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1	O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1	AKOS013107918	['AKOS013107918', '3-[2-(piperidin-1-ylsulfonylamino)ethyl]benzoic acid', 'Z1154773609', '3-{2-[(piperidine-1-sulfonyl)amino]ethyl}benzoic acid', 'AKOS013107918', '3-{2-[(piperidine-1-sulfonyl)amino]ethyl}benzoic acid', None]	312.114378	1.13818	both	enamdisc	pluskal_enamine_5007_I13_id
IBSZGTKGJHXGQJ-UHFFFAOYSA-N	IBSZGTKGJHXGQJ	Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1	Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1	3-[(1,3-benzothiazol-2-yl)methyl]-3-cyclopropyl-1-(2-methylpyrimidin-5-yl)urea	['3-[(1,3-benzothiazol-2-yl)methyl]-3-cyclopropyl-1-(2-methylpyrimidin-5-yl)urea']	339.115381	2.6727700000000008	both	enamdisc	pluskal_enamine_5007_I13_id
WRJIGBXNYDIKSD-UHFFFAOYSA-N	WRJIGBXNYDIKSD	COC(C)C(=O)N(C)Cc1ccc(C(=O)O)cc1	COC(C)C(=O)N(C)Cc1ccc(C(=O)O)cc1	AKOS026855536	['AKOS026855536', 'Z743864272', '4-[(2-methoxy-N-methylpropanamido)methyl]benzoic acid', 'AKOS026855536', '4-[(2-methoxy-N-methylpropanamido)methyl]benzoic acid', None]	251.115758	1.2686799999999998	positive	enamdisc	pluskal_enamine_5007_I13_id
NYAXZNJDCVGZLT-UHFFFAOYSA-N	NYAXZNJDCVGZLT	CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1	CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1	Z2230030555	['Z2230030555', '4-(methanesulfonylmethyl)-1-(3-methyloxetane-3-carbonyl)piperidine', 'Z2230030555', '4-(methanesulfonylmethyl)-1-(3-methyloxetane-3-carbonyl)piperidine', None]	275.119129	0.3061	positive	enamdisc	pluskal_enamine_5007_I13_id
VZLIDHGEGXPZLW-UHFFFAOYSA-N	VZLIDHGEGXPZLW	Cc1cc([N+](=O)[O-])cnc1Oc1ccc(-n2cccn2)cc1	Cc1cc([N+](=O)[O-])cnc1Oc1ccc(-n2cccn2)cc1	3-methyl-5-nitro-2-[4-(1H-pyrazol-1-yl)phenoxy]pyridine	['3-methyl-5-nitro-2-[4-(1H-pyrazol-1-yl)phenoxy]pyridine']	296.09094	1.7260699999999998	positive	enamdisc	pluskal_enamine_5007_I13_id
JXGZJECCSLADJG-UHFFFAOYSA-N	JXGZJECCSLADJG	Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1	Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1	Z1523457628	['Z1523457628', '1-(pyridin-4-yl)ethyl 4-methyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylate', 'Z1523457628', '1-(pyridin-4-yl)ethyl 4-methyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylate', None]	326.083747	2.6773700000000007	positive	enamdisc	pluskal_enamine_5007_I13_id
YVWHTPKOIYVQNZ-UHFFFAOYSA-N	YVWHTPKOIYVQNZ	COCCOc1c(C)cc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1	COCCOc1c(C)cc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1	AKOS034256712	['AKOS034256712', 'Z374752754', '1-[4-(2-methoxyethoxy)-3-methylbenzenesulfonyl]piperidine-3-carboxylic acid', 'AKOS034256712', '1-[4-(2-methoxyethoxy)-3-methylbenzenesulfonyl]piperidine-3-carboxylic acid', None]	357.124608	0.88039	both	enamdisc	pluskal_enamine_5007_I13_id
MQBMKKYWACIEJI-UHFFFAOYSA-N	MQBMKKYWACIEJI	COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1	COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1	Z1445115528	['Z1445115528', '4-[3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-4-amido]cyclohexane-1-carboxylic acid', 'Z1445115528', '4-[3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-4-amido]cyclohexane-1-carboxylic acid', None]	357.168856	1.5717599999999996	both	enamdisc	pluskal_enamine_5007_I14_id
PDLKUOJBFOHOCP-UHFFFAOYSA-N	PDLKUOJBFOHOCP	Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1	Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1	Z1956084404	['Z1956084404', '1-(3-{[(5-methyl-1,3-oxazol-4-yl)formamido]methyl}phenyl)-1H-pyrazole-3-carboxylic acid', 'Z1956084404', '1-(3-{[(5-methyl-1,3-oxazol-4-yl)formamido]methyl}phenyl)-1H-pyrazole-3-carboxylic acid', None]	326.101505	1.38807	positive	enamdisc	pluskal_enamine_5007_I14_id
XLVTWCDIXUNRHJ-UHFFFAOYSA-N	XLVTWCDIXUNRHJ	Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1	Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1	Z1192379053	['Z1192379053', '3-(1H-indol-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)formamido]propanoic acid', 'Z1192379053', '3-(1H-indol-3-yl)-2-[(5-methyl-1H-pyrazol-3-yl)formamido]propanoic acid', None]	312.12224	1.0325699999999998	both	enamdisc	pluskal_enamine_5007_I14_id
YDUALPSYZYXOFM-UHFFFAOYSA-N	YDUALPSYZYXOFM	CCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)s1	CCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)s1	AKOS012119674	"['AKOS012119674' 'Z1021319048'
 '2-[4-(5-ethylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetic acid']"	296.119463	1.43358	both	enamdisc	pluskal_enamine_5007_I14_id
DDPKSEGXNCHDTJ-UHFFFAOYSA-N	DDPKSEGXNCHDTJ	c1ccc(-n2ccc(CNc3nccnc3)n2)cc1	c1ccc(-n2ccc(CNc3nccnc3)n2)cc1	Z646493114	['Z646493114', 'N-[(1-phenyl-1H-pyrazol-3-yl)methyl]pyrazin-2-amine', 'Z646493114', 'N-[(1-phenyl-1H-pyrazol-3-yl)methyl]pyrazin-2-amine', None]	251.117095	1.6490699999999996	positive	enamdisc	pluskal_enamine_5007_I14_id
CQHYJFPCGBLNNW-UHFFFAOYSA-N	CQHYJFPCGBLNNW	CNC(=O)C1(c2nc(-c3c(C)oc(C)c3)no2)CCC1	CNC(=O)C1(c2nc(-c3c(C)oc(C)c3)no2)CCC1	Z1891314429	['Z1891314429', '1-[3-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylcyclobutane-1-carboxamide', 'Z1891314429', '1-[3-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylcyclobutane-1-carboxamide', None]	275.126991	1.5699900000000002	positive	enamdisc	pluskal_enamine_5007_I14_id
APUUXRLWSNPVOK-UHFFFAOYSA-N	APUUXRLWSNPVOK	CN1C(=O)CCc2c1ccc(NC(=O)NCC(O)c1ccccc1)c2	CN1C(=O)CCc2c1ccc(NC(=O)NCC(O)c1ccccc1)c2	Z1132551523	['Z1132551523', '1-(2-hydroxy-2-phenylethyl)-3-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)urea', 'Z1132551523', '1-(2-hydroxy-2-phenylethyl)-3-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)urea', None]	339.158292	1.5800599999999994	both	enamdisc	pluskal_enamine_5007_I14_id
SZSKYZJHYYYYIN-UHFFFAOYSA-N	SZSKYZJHYYYYIN	Cn1cnnc1-c1cc(NS(=O)(=O)c2cc3c(cc2)NC(=O)CC3)cnc1	Cn1cnnc1-c1cc(NS(=O)(=O)c2cc3c(cc2)NC(=O)CC3)cnc1	N-[5-(4-methyl-4H-1,2,4-triazol-3-yl)pyridin-3-yl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide	['N-[5-(4-methyl-4H-1,2,4-triazol-3-yl)pyridin-3-yl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide']	384.100459	0.2586399999999996	both	enamdisc	pluskal_enamine_5007_I14_id
ZCMYFKPSZSIABU-UHFFFAOYSA-N	ZCMYFKPSZSIABU	COc1ccccc1-n1ncc(C(=O)N2CCN(CC(N)=O)CC2)c1C	COc1ccccc1-n1ncc(C(=O)N2CCN(CC(N)=O)CC2)c1C	Z1986516538	['Z1986516538', '2-{4-[1-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl}acetamide', 'Z1986516538', '2-{4-[1-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl}acetamide', None]	357.18009	-0.3294199999999978	positive	enamdisc	pluskal_enamine_5007_I15_id
ZTLVWJUDCMKKKR-VHSXEESVSA-N	ZTLVWJUDCMKKKR	CC1Cc2c([nH]nc2C(=O)NCCOc2ncccc2C(F)(F)F)C(C)O1	C[C@H]1Cc2c([nH]nc2C(=O)NCCOc2ncccc2C(F)(F)F)[C@@H](C)O1	rac-(5R,7S)-5,7-dimethyl-N-(2-{[3-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide	['rac-(5R,7S)-5,7-dimethyl-N-(2-{[3-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide']	384.140925	1.9732500000000004	both	enamdisc	pluskal_enamine_5007_I15_id
LXCMNTKYVDZGAZ-UHFFFAOYSA-N	LXCMNTKYVDZGAZ	O=C(NCCNC(=O)c1ccccc1)NC1c2ccccc2CC1O	O=C(NCCNC(=O)c1ccccc1)NC1c2ccccc2CC1O	Z495981466	['Z495981466', 'N-[2-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoylamino]ethyl]benzamide', 'N-(2-{[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]amino}ethyl)benzamide', 'Z495981466', 'N-(2-{[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]amino}ethyl)benzamide', None]	339.158292	1.2097699999999996	both	enamdisc	pluskal_enamine_5007_I15_id
VBATWTQAUHGMQP-UHFFFAOYSA-N	VBATWTQAUHGMQP	CC1CN(C(=O)CCn2ccccc2=O)Cc2ccccc2O1	CC1CN(C(=O)CCn2ccccc2=O)Cc2ccccc2O1	Z2227612026	['Z2227612026', '1-[3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-1,2-dihydropyridin-2-one', 'Z2227612026', '1-[3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-1,2-dihydropyridin-2-one', None]	312.147392	2.4308700000000005	positive	enamdisc	pluskal_enamine_5007_I15_id
MDANACWEPAFZMU-UHFFFAOYSA-N	MDANACWEPAFZMU	COCCc1ccc(Oc2c3c4c(CCC4)sc3ncn2)cc1	COCCc1ccc(Oc2c3c4c(CCC4)sc3ncn2)cc1	Z31118884	['Z31118884', '12-[4-(2-methoxyethyl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene', 'Z31118884', '12-[4-(2-methoxyethyl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene', None]	326.108899	2.643830000000001	positive	enamdisc	pluskal_enamine_5007_I15_id
NVQSHWOXNJNSRU-UHFFFAOYSA-N	NVQSHWOXNJNSRU	Cc1c(C)cc(C(=O)N(CCC(=O)O)CC2CC2)cc1	Cc1c(C)cc(C(=O)N(CCC(=O)O)CC2CC2)cc1	Z1444305559	['Z1444305559', '3-[N-(cyclopropylmethyl)-1-(3,4-dimethylphenyl)formamido]propanoic acid', 'Z1444305559', '3-[N-(cyclopropylmethyl)-1-(3,4-dimethylphenyl)formamido]propanoic acid', None]	275.152144	2.46621	both	enamdisc	pluskal_enamine_5007_I15_id
HZWMKSCRTBIEFR-UHFFFAOYSA-N	HZWMKSCRTBIEFR	O=C(O)CC1CCCN1C(=O)CCn1cccn1	O=C(O)CC1CCCN1C(=O)CCn1cccn1	AKOS010628180	['AKOS010628180', 'Z808565998', '2-[1-(3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]acetic acid', '2-{1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-2-yl}acetic acid', 'AKOS010628180', '2-{1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-2-yl}acetic acid', None]	251.126991	0.7388999999999994	both	enamdisc	pluskal_enamine_5007_I15_id
IBAJZUJQVYFERF-UHFFFAOYSA-N	IBAJZUJQVYFERF	CCc1nsc(N2CCC3(CC2)CC(O)CNC3=O)n1	CCc1nsc(N2CCC3(CC2)CC(O)CNC3=O)n1	Z2975809689	"['Z2975809689'
 '9-(3-Ethyl-1,2,4-thiadiazol-5-yl)-4-hydroxy-2,9-diazaspiro[5.5]undecan-1-one']"	296.130697	0.13258	positive	enamdisc	pluskal_enamine_5007_I15_id
LBJZRYJCAJWNEA-UHFFFAOYSA-N	LBJZRYJCAJWNEA	CC(C)OCc1cc(-c2cc3c(cc2)CNC(=O)N3)ccc1	CC(C)OCc1cc(-c2cc3c(cc2)CNC(=O)N3)ccc1	Z3346968295	['Z3346968295', '7-{3-[(propan-2-yloxy)methyl]phenyl}-1,2,3,4-tetrahydroquinazolin-2-one', 'Z3346968295', '7-{3-[(propan-2-yloxy)methyl]phenyl}-1,2,3,4-tetrahydroquinazolin-2-one', None]	296.152478	3.0436500000000004	missing	enamdisc	pluskal_enamine_5007_I16_id
BHRDBZOQIJAAKS-UHFFFAOYSA-N	BHRDBZOQIJAAKS	Cc1nn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)cc1	Cc1nn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)cc1	AKOS033424419	['AKOS033424419', 'Z1554809022', '4-(2-hydroxypropanoyl)-N-[2-(3-methyl-1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide', 'AKOS033424419', '4-(2-hydroxypropanoyl)-N-[2-(3-methyl-1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide', None]	357.18009	0.6122899999999998	both	enamdisc	pluskal_enamine_5007_I16_id
GTZYCLMCDRITPF-UHFFFAOYSA-N	GTZYCLMCDRITPF	Cc1noc(C)c1CN(C)c1cc(C(F)(F)F)nc2ncnn12	Cc1noc(C)c1CN(C)c1cc(C(F)(F)F)nc2ncnn12	Z644500882	['Z644500882', 'N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'Z644500882', 'N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', None]	326.110294	1.57068	positive	enamdisc	pluskal_enamine_5007_I16_id
IQDMBBBZNYHIEX-UHFFFAOYSA-N	IQDMBBBZNYHIEX	COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1	COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1	Z1614944002	['Z1614944002', '1-(2-methoxyphenyl)-4-[(3-methylpyrrolidin-1-yl)sulfonyl]piperazine', 'Z1614944002', '1-(2-methoxyphenyl)-4-[(3-methylpyrrolidin-1-yl)sulfonyl]piperazine', None]	339.161663	0.5607800000000009	positive	enamdisc	pluskal_enamine_5007_I16_id
XMJHZMQOCXHCNP-UHFFFAOYSA-N	XMJHZMQOCXHCNP	CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1	CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1	AKOS000315074	['AKOS000315074', 'Z2897175815', '1-METHYL-5-[(4-METHYLPIPERIDINO)CARBONYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID', '1-methyl-5-(4-methylpiperidine-1-carbonyl)-1H-pyrazole-4-carboxylic acid', 'AKOS000315074', '1-methyl-5-(4-methylpiperidine-1-carbonyl)-1H-pyrazole-4-carboxylic acid', None]	251.126991	0.8809799999999997	both	enamdisc	pluskal_enamine_5007_I16_id
XIHCPFKWEQVFCI-UHFFFAOYSA-N	XIHCPFKWEQVFCI	O=C(NS(=O)(=O)c1c2cccnc2ccc1)C1CC1	O=C(NS(=O)(=O)c1c2cccnc2ccc1)C1CC1	SCHEMBL23293721	['SCHEMBL23293721', 'Z1124272859', 'N-(quinoline-5-sulfonyl)cyclopropanecarboxamide', 'SCHEMBL23293721', 'N-(quinoline-5-sulfonyl)cyclopropanecarboxamide', None]	276.056863	0.91327	both	enamdisc	pluskal_enamine_5007_I16_id
XJVCJDZEPJMPCM-UHFFFAOYSA-N	XJVCJDZEPJMPCM	COc1ccc(C2CCCN2C(=O)Nc2nc(C)ncc2)cc1	COc1ccc(C2CCCN2C(=O)Nc2nc(C)ncc2)cc1	Z1688679792	['Z1688679792', '2-(4-methoxyphenyl)-N-(2-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide', 'Z1688679792', '2-(4-methoxyphenyl)-N-(2-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide', None]	312.158626	2.2101800000000003	positive	enamdisc	pluskal_enamine_5007_I16_id
FJLMCYNDIYZZIB-UHFFFAOYSA-N	FJLMCYNDIYZZIB	CC1Oc2c(C(=O)NC3(c4ccc(F)cc4)CCOCC3)cccc2NC1=O	CC1Oc2c(C(=O)NC3(c4ccc(F)cc4)CCOCC3)cccc2NC1=O	Z1148542637	['Z1148542637', 'N-[4-(4-fluorophenyl)oxan-4-yl]-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide', 'Z1148542637', 'N-[4-(4-fluorophenyl)oxan-4-yl]-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide', None]	384.148535	2.02836	both	enamdisc	pluskal_enamine_5007_I16_id
IKIRWULNWUMVMP-UHFFFAOYSA-N	IKIRWULNWUMVMP	CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1	CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1	Z1585481488	['Z1585481488', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide', 'Z1585481488', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide', None]	251.138225	-0.4891199999999991	both	enamdisc	pluskal_enamine_5007_I17_id
UFRRIRPCBMQECG-UHFFFAOYSA-N	UFRRIRPCBMQECG	CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1	CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1	Z1978878621	['Z1978878621', 'N,4-dimethyl-6-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine', 'Z1978878621', 'N,4-dimethyl-6-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine', None]	312.169859	0.3134799999999997	positive	enamdisc	pluskal_enamine_5007_I17_id
BHPXREPHSHLGHM-UHFFFAOYSA-N	BHPXREPHSHLGHM	CCc1cc(=O)n2nc(N(C)CC3CCN(c4ccncc4)CC3)sc2n1	CCc1cc(=O)n2nc(N(C)CC3CCN(c4ccncc4)CC3)sc2n1	Z1554717723	['Z1554717723', '7-ethyl-2-[methyl({[1-(pyridin-4-yl)piperidin-4-yl]methyl})amino]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one', 'Z1554717723', '7-ethyl-2-[methyl({[1-(pyridin-4-yl)piperidin-4-yl]methyl})amino]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one', None]	384.17323	2.33095	positive	enamdisc	pluskal_enamine_5007_I17_id
YIRALQPDHGAWSG-UHFFFAOYSA-N	YIRALQPDHGAWSG	Cc1noc(C2CCN(C(=O)C(Cc3ccccc3)NC(N)=O)CC2)n1	Cc1noc(C2CCN(C(=O)C(Cc3ccccc3)NC(N)=O)CC2)n1	AKOS034596308	['AKOS034596308', 'Z806559954', '[1-[4-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea', '{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl}urea', 'AKOS034596308', '{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl}urea', None]	357.18009	1.1994900000000002	both	enamdisc	pluskal_enamine_5007_I17_id
BCEGSPOZKIYQAY-UHFFFAOYSA-N	BCEGSPOZKIYQAY	Cc1c2cc(C(=O)NC3(CCO)CC3)[nH]c2cc(F)c1	Cc1c2cc(C(=O)NC3(CCO)CC3)[nH]c2cc(F)c1	Z2227728658	['Z2227728658', '6-fluoro-N-[1-(2-hydroxyethyl)cyclopropyl]-4-methyl-1H-indole-2-carboxamide', 'Z2227728658', '6-fluoro-N-[1-(2-hydroxyethyl)cyclopropyl]-4-methyl-1H-indole-2-carboxamide', None]	276.127406	1.7223799999999998	both	enamdisc	pluskal_enamine_5007_I17_id
PCLQVFGISZMECO-UHFFFAOYSA-N	PCLQVFGISZMECO	CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1	CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1	Z1609253067	['Z1609253067', '2-hydroxy-N-(3-methyl-1,1-dioxo-1lambda6-thiolan-3-yl)-6-(2-methylpropyl)pyridine-4-carboxamide', 'Z1609253067', '2-hydroxy-N-(3-methyl-1,1-dioxo-1lambda6-thiolan-3-yl)-6-(2-methylpropyl)pyridine-4-carboxamide', None]	326.130028	1.67087	both	enamdisc	pluskal_enamine_5007_I17_id
DBDVENIWABEALA-SJLPKXTDSA-N	DBDVENIWABEALA	COc1cccc(CC(=O)NC2Cc3ccccc3C2N)c1	COc1cccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1	Z2931991839	['Z2931991839', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(3-methoxyphenyl)acetamide', 'Z2931991839', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(3-methoxyphenyl)acetamide', None]	296.152478	1.3520599999999994	positive	enamdisc	pluskal_enamine_5007_I17_id
XRZIJXQINHIJBB-UHFFFAOYSA-N	XRZIJXQINHIJBB	Cc1ncc2CN(C(=O)C3(c4cc(F)ccc4)CCCC3)CCc2n1	Cc1ncc2CN(C(=O)C3(c4cc(F)ccc4)CCCC3)CCc2n1	Z766517380	['Z766517380', '6-[1-(3-fluorophenyl)cyclopentanecarbonyl]-2-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine', 'Z766517380', '6-[1-(3-fluorophenyl)cyclopentanecarbonyl]-2-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine', None]	339.174691	3.101980000000002	positive	enamdisc	pluskal_enamine_5007_I17_id
FFQDCXRGZQIBOP-UHFFFAOYSA-N	FFQDCXRGZQIBOP	CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1	CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1	Z1526783275	['Z1526783275', '2-(4-{2-ethylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)pyrimidine', 'Z1526783275', '2-(4-{2-ethylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)pyrimidine', None]	326.131366	1.1259499999999991	positive	enamdisc	pluskal_enamine_5007_I18_id
OOBPYKOOYXVQEH-UHFFFAOYSA-N	OOBPYKOOYXVQEH	Cc1c(S(=O)(=O)NCc2ccc(C(=O)O)o2)ccc(F)c1	Cc1c(S(=O)(=O)NCc2ccc(C(=O)O)o2)ccc(F)c1	AKOS018554298	['AKOS018554298', 'Z1365519728', '5-[(4-fluoro-2-methylbenzenesulfonamido)methyl]furan-2-carboxylic acid', 'AKOS018554298', '5-[(4-fluoro-2-methylbenzenesulfonamido)methyl]furan-2-carboxylic acid', None]	313.042022	1.6316800000000002	both	enamdisc	pluskal_enamine_5007_I18_id
BOFKIKDDUIKHLR-UHFFFAOYSA-N	BOFKIKDDUIKHLR	NC(=O)c1n[nH]nc1NC(=O)CCC1CCCC1	NC(=O)c1n[nH]nc1NC(=O)CCC1CCCC1	Z2194238262	['Z2194238262', '4-(3-cyclopentylpropanamido)-1H-1,2,3-triazole-5-carboxamide', 'Z2194238262', '4-(3-cyclopentylpropanamido)-1H-1,2,3-triazole-5-carboxamide', None]	251.138225	0.3771799999999994	negative	enamdisc	pluskal_enamine_5007_I18_id
RJXHPVMCAMEUPJ-UHFFFAOYSA-N	RJXHPVMCAMEUPJ	CNc1nc(C)cc(C(=O)N2CCC(c3ccccc3)C2)n1	CNc1nc(C)cc(C(=O)N2CCC(c3ccccc3)C2)n1	Z1982205925	['Z1982205925', 'N,4-dimethyl-6-(3-phenylpyrrolidine-1-carbonyl)pyrimidin-2-amine', 'Z1982205925', 'N,4-dimethyl-6-(3-phenylpyrrolidine-1-carbonyl)pyrimidin-2-amine', None]	296.163711	1.91168	positive	enamdisc	pluskal_enamine_5007_I18_id
UFOFMWAGMPKJBB-UHFFFAOYSA-N	UFOFMWAGMPKJBB	COc1cccc(CC2(C(=O)NC3CCCCC3O)CC3CCC2C3)c1	COc1cccc(CC2(C(=O)NC3CCCCC3O)CC3CCC2C3)c1	Z1522308065	['Z1522308065', 'N-(2-hydroxycyclohexyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide', 'Z1522308065', 'N-(2-hydroxycyclohexyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide', None]	357.230394	2.946680000000001	both	enamdisc	pluskal_enamine_5007_I18_id
AJCJQDHDAWZJCX-UHFFFAOYSA-N	AJCJQDHDAWZJCX	O=C(Nc1cc2c(cc1)CCNC2=O)NC1CC2CC1C1CCCC21	O=C(Nc1cc2c(cc1)CCNC2=O)NC1CC2CC1C1CCCC21	Z1223956280	['Z1223956280', '1-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-{tricyclo[5.2.1.0,2,6]decan-8-yl}urea', 'Z1223956280', '1-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-{tricyclo[5.2.1.0,2,6]decan-8-yl}urea', None]	339.194677	2.4286700000000003	both	enamdisc	pluskal_enamine_5007_I18_id
NDDIYUVIBHKWIO-UHFFFAOYSA-N	NDDIYUVIBHKWIO	O=C(NCC1(C(O)c2ccccc2)CC1)c1c(N2CCOCC2)ccc(F)c1	O=C(NCC1(C(O)c2ccccc2)CC1)c1c(N2CCOCC2)ccc(F)c1	Z1500083729	['Z1500083729', '5-fluoro-N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-2-(morpholin-4-yl)benzamide', 'Z1500083729', '5-fluoro-N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-2-(morpholin-4-yl)benzamide', None]	384.184921	2.415870000000001	both	enamdisc	pluskal_enamine_5007_I18_id
XGOUFLNIWFYPJW-UHFFFAOYSA-N	XGOUFLNIWFYPJW	O=C(NCCC1(O)CCC1)Nc1c2CCOc2ccc1	O=C(NCCC1(O)CCC1)Nc1c2CCOc2ccc1	Z2059051301	['Z2059051301', '1-(2,3-dihydro-1-benzofuran-4-yl)-3-[2-(1-hydroxycyclobutyl)ethyl]urea', 'Z2059051301', '1-(2,3-dihydro-1-benzofuran-4-yl)-3-[2-(1-hydroxycyclobutyl)ethyl]urea', None]	276.147393	1.15037	both	enamdisc	pluskal_enamine_5007_I18_id
FSHKCRRAYPIZGN-UHFFFAOYSA-N	FSHKCRRAYPIZGN	CNc1ncc(C(=O)NCc2cc(OC)ccc2)s1	CNc1ncc(C(=O)NCc2cc(OC)ccc2)s1	Z1544625837	['Z1544625837', 'N-[(3-methoxyphenyl)methyl]-2-(methylamino)-1,3-thiazole-5-carboxamide', 'Z1544625837', 'N-[(3-methoxyphenyl)methyl]-2-(methylamino)-1,3-thiazole-5-carboxamide', None]	277.088498	1.1709599999999996	positive	enamdisc	pluskal_enamine_5007_I19_id
WWNUXQZGVSQQPR-UHFFFAOYSA-N	WWNUXQZGVSQQPR	CC(C)C(C(=O)N1CC2COCC(C1)O2)N1CCCC1=O	CC(C)C(C(=O)N1CC2COCC(C1)O2)N1CCCC1=O	Z2013354991	['Z2013354991', '1-(1-{3,9-dioxa-7-azabicyclo[3.3.1]nonan-7-yl}-3-methyl-1-oxobutan-2-yl)pyrrolidin-2-one', 'Z2013354991', '1-(1-{3,9-dioxa-7-azabicyclo[3.3.1]nonan-7-yl}-3-methyl-1-oxobutan-2-yl)pyrrolidin-2-one', None]	296.173607	0.2596000000000009	positive	enamdisc	pluskal_enamine_5007_I19_id
BNYNZCZTDNJXBZ-UHFFFAOYSA-N	BNYNZCZTDNJXBZ	COc1c(CNC(=O)Nc2cc3c(nc2)n(C)nc3C)cccn1	COc1c(CNC(=O)Nc2cc3c(nc2)n(C)nc3C)cccn1	Z434270232	['Z434270232', '3-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-[(2-methoxypyridin-3-yl)methyl]urea', 'Z434270232', '3-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-[(2-methoxypyridin-3-yl)methyl]urea', None]	326.149124	0.621159999999999	both	enamdisc	pluskal_enamine_5007_I19_id
WVTOPVKZJYNMAL-UHFFFAOYSA-N	WVTOPVKZJYNMAL	COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1	COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1	Z851919222	['Z851919222', '2-(cyclopropylmethoxy)-N-(4-methoxybenzenesulfonyl)propanamide', 'Z851919222', '2-(cyclopropylmethoxy)-N-(4-methoxybenzenesulfonyl)propanamide', None]	313.098394	0.7447799999999996	both	enamdisc	pluskal_enamine_5007_I19_id
HIMBNYXSHQNLGW-UHFFFAOYSA-N	HIMBNYXSHQNLGW	CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1	CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1	AKOS033210147	['AKOS033210147', '3-cyclopropyl-N-{1-[(methylcarbamoyl)methyl]-1H-1,2,4-triazol-3-yl}propanamide', 'AKOS033210147', '3-cyclopropyl-N-{1-[(methylcarbamoyl)methyl]-1H-1,2,4-triazol-3-yl}propanamide', None]	251.138225	-0.2278100000000007	both	enamdisc	pluskal_enamine_5007_I19_id
OOUHPYHWSQCWAY-UHFFFAOYSA-N	OOUHPYHWSQCWAY	Cn1nccc1C1=CC2CCC(C1)N2C(=O)CC1(N2CCOCC2)CCCC1	Cn1nccc1C1=CC2CCC(C1)N2C(=O)CC1(N2CCOCC2)CCCC1	Z2017923642	['Z2017923642', '1-[3-(1-methyl-1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(morpholin-4-yl)cyclopentyl]ethan-1-one', 'Z2017923642', '1-[3-(1-methyl-1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(morpholin-4-yl)cyclopentyl]ethan-1-one', None]	384.252526	2.5471900000000005	positive	enamdisc	pluskal_enamine_5007_I19_id
YKSPVDUNLZGZPH-UHFFFAOYSA-N	YKSPVDUNLZGZPH	Cc1c(S(=O)(=O)NCc2nc(C(F)(F)F)cs2)n(C)nc1	Cc1c(S(=O)(=O)NCc2nc(C(F)(F)F)cs2)n(C)nc1	Z2068973290	['Z2068973290', '1,4-dimethyl-N-{[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl}-1H-pyrazole-5-sulfonamide', 'Z2068973290', '1,4-dimethyl-N-{[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl}-1H-pyrazole-5-sulfonamide', None]	340.027552	1.4101800000000002	both	enamdisc	pluskal_enamine_5007_I19_id
FWDGBWHXKLZSTH-UHFFFAOYSA-N	FWDGBWHXKLZSTH	Cc1csc(C2(NS(=O)(=O)c3c(F)cccc3F)CCCC2)n1	Cc1csc(C2(NS(=O)(=O)c3c(F)cccc3F)CCCC2)n1	AKOS008255909	['AKOS008255909', 'Z1189116597', '2,6-difluoro-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]benzenesulfonamide', '2,6-difluoro-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]benzene-1-sulfonamide', 'AKOS008255909', '2,6-difluoro-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]benzene-1-sulfonamide', None]	358.062126	3.2600900000000017	positive	enamdisc	pluskal_enamine_5007_I19_id
CSWJUHBVCZAVTL-UHFFFAOYSA-N	CSWJUHBVCZAVTL	CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1	CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1	Z1526820424	['Z1526820424', '2-(4-fluorophenyl)-1-methyl-5-oxo-N-(pyridin-4-yl)pyrrolidine-3-carboxamide', 'Z1526820424', '2-(4-fluorophenyl)-1-methyl-5-oxo-N-(pyridin-4-yl)pyrrolidine-3-carboxamide', None]	313.122655	1.94348	both	enamdisc	pluskal_enamine_5007_I20_id
DTMADIUGRCFUBC-UHFFFAOYSA-N	DTMADIUGRCFUBC	CCc1nnc(NC(=O)c2cnc(F)cc2)s1	CCc1nnc(NC(=O)c2cnc(F)cc2)s1	N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-6-fluoropyridine-3-carboxamide	"['N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-6-fluoropyridine-3-carboxamide'
 '1919401-43-6' 'EN300-14141802' 'Z1203107212']"	252.04811	1.3968699999999998	both	enamdisc	pluskal_enamine_5007_I20_id
HSRVLJBCHYKOGI-UHFFFAOYSA-N	HSRVLJBCHYKOGI	CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)O)c1	CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)O)c1	AKOS006162022	['AKOS006162022', 'MLS-0315654.0001', 'Z737682332', '4-{[methyl(phenyl)amino]sulfonyl}-2-thiophenecarboxylic acid', '4-[methyl(phenyl)sulfamoyl]thiophene-2-carboxylic acid', 'AKOS006162022', '4-[methyl(phenyl)sulfamoyl]thiophene-2-carboxylic acid', None]	297.01295	1.72807	negative	enamdisc	pluskal_enamine_5007_I20_id
RLCGZKWALJGATF-UHFFFAOYSA-N	RLCGZKWALJGATF	Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1	Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1	AKOS033952581	['AKOS033952581', 'Z2591108279', '2-[Methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-2-phenylacetic acid', '2-{methyl[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}-2-phenylacetic acid', 'AKOS033952581', '2-{methyl[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}-2-phenylacetic acid', None]	277.088498	1.94009	both	enamdisc	pluskal_enamine_5007_I20_id
NSYQXKWFDALROO-UHFFFAOYSA-N	NSYQXKWFDALROO	O=C(CC1=CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)O	O=C(CC1=CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)O	AKOS025501047	['AKOS025501047', 'Z1138844454', '2-[2-(cyclohex-1-en-1-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid', 'AKOS025501047', '2-[2-(cyclohex-1-en-1-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid', None]	326.163043	2.68717	both	enamdisc	pluskal_enamine_5007_I20_id
XLSBDFYSZIBMQK-UHFFFAOYSA-N	XLSBDFYSZIBMQK	O=C(O)CC(NS(=O)(=O)c1cnccc1)c1cc(Cl)ccc1	O=C(O)CC(NS(=O)(=O)c1cnccc1)c1cc(Cl)ccc1	Z1738196813	['Z1738196813', '3-(3-chlorophenyl)-3-(pyridine-3-sulfonamido)propanoic acid', 'Z1738196813', '3-(3-chlorophenyl)-3-(pyridine-3-sulfonamido)propanoic acid', None]	340.028456	2.06658	both	enamdisc	pluskal_enamine_5007_I20_id
YSIOMUXEUVFAAZ-UHFFFAOYSA-N	YSIOMUXEUVFAAZ	CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1	CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1	2-tert-butyl-N-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine	['2-tert-butyl-N-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine']	384.26376	2.42845	both	enamdisc	pluskal_enamine_5007_I20_id
SARANMZOEFGESB-UHFFFAOYSA-N	SARANMZOEFGESB	O=C(C1CSCN1C(=O)CC1CCc2ccccc2C1)N1CCCC1	O=C(C1CSCN1C(=O)CC1CCc2ccccc2C1)N1CCCC1	Z1182405323	['Z1182405323', '1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethan-1-one', 'Z1182405323', '1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethan-1-one', None]	358.171499	2.5960800000000006	positive	enamdisc	pluskal_enamine_5007_I20_id
OILUIGXGTXKKRN-UHFFFAOYSA-N	OILUIGXGTXKKRN	Cc1c(C)c(C(=O)Nc2cn(CC(=O)O)nc2)c(C)o1	Cc1c(C)c(C(=O)Nc2cn(CC(=O)O)nc2)c(C)o1	AKOS010246776	['AKOS010246776', 'Z728874066', '2-[4-[(2,4,5-trimethylfuran-3-carbonyl)amino]pyrazol-1-yl]acetic acid', '2-[4-(2,4,5-trimethylfuran-3-amido)-1H-pyrazol-1-yl]acetic acid', 'AKOS010246776', '2-[4-(2,4,5-trimethylfuran-3-amido)-1H-pyrazol-1-yl]acetic acid', None]	277.106256	1.1388099999999997	both	enamdisc	pluskal_enamine_5007_I21_id
OAPUSLVOYGMKLV-UHFFFAOYSA-N	OAPUSLVOYGMKLV	O=C(Cn1cnc2c(sc3c2cccn3)c1=O)NCc1ccco1	O=C(Cn1cnc2c(sc3c2cccn3)c1=O)NCc1ccco1	N-(2-furylmethyl)-2-(4-oxopyrido[3',2':4,5]thieno[3,2-d]pyrimidin-3(4H)-yl)acetamide	"[""N-(2-furylmethyl)-2-(4-oxopyrido[3',2':4,5]thieno[3,2-d]pyrimidin-3(4H)-yl)acetamide"", 'AKOS004946874', 'Z2735671157', 'N-(furan-2-ylmethyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide', 'N-[(furan-2-yl)methyl]-2-{6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl}acetamide', ""N-(2-furylmethyl)-2-(4-oxopyrido[3',2':4,5]thieno[3,2-d]pyrimidin-3(4H)-yl)acetamide"", 'N-[(furan-2-yl)methyl]-2-{6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl}acetamide', None]"	340.063011	1.90394	both	enamdisc	pluskal_enamine_5007_I21_id
QCCWEZCNOBPQEQ-UHFFFAOYSA-N	QCCWEZCNOBPQEQ	COC(=O)c1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1	COC(=O)c1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1	Z274910976	['Z274910976', 'Methyl 4-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbenzoate', 'methyl 4-[(cyclopropylcarbamoyl)methanesulfonyl]benzoate', 'Z274910976', 'methyl 4-[(cyclopropylcarbamoyl)methanesulfonyl]benzoate', None]	297.067094	0.3627799999999995	both	enamdisc	pluskal_enamine_5007_I21_id
VJMMDOUHJGSYCS-UHFFFAOYSA-N	VJMMDOUHJGSYCS	CN(Cc1ccccc1Br)C(=O)Cc1n[nH]c(=O)c2ccccc12	CN(Cc1ccccc1Br)C(=O)Cc1n[nH]c(=O)c2ccccc12	Z30422378	['Z30422378', 'N-[(2-bromophenyl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide', 'Z30422378', 'N-[(2-bromophenyl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide', None]	385.042589	3.248750000000001	positive	enamdisc	pluskal_enamine_5007_I21_id
NIHZOZKWZKKQEI-UHFFFAOYSA-N	NIHZOZKWZKKQEI	O=C(Cn1ncn2nccc2c1=O)NC1CC(=O)N(C2CCCCC2)C1	O=C(Cn1ncn2nccc2c1=O)NC1CC(=O)N(C2CCCCC2)C1	Z1443290365	['Z1443290365', 'N-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-2-{4-oxo-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-5-yl}acetamide', 'Z1443290365', 'N-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-2-{4-oxo-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-5-yl}acetamide', None]	358.175339	0.626479999999999	both	enamdisc	pluskal_enamine_5007_I21_id
XVVUEBBQFWCZBN-UHFFFAOYSA-N	XVVUEBBQFWCZBN	C1=CCC(c2nc(-c3c4cc[nH]c4ccn3)no2)C1	C1=CCC(c2nc(-c3c4cc[nH]c4ccn3)no2)C1	5-(cyclopent-3-en-1-yl)-3-{1H-pyrrolo[3,2-c]pyridin-4-yl}-1,2,4-oxadiazole	['5-(cyclopent-3-en-1-yl)-3-{1H-pyrrolo[3,2-c]pyridin-4-yl}-1,2,4-oxadiazole']	252.101111	2.18335	positive	enamdisc	pluskal_enamine_5007_I21_id
REWVHFGSQKIIGP-UHFFFAOYSA-N	REWVHFGSQKIIGP	CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1	CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1	Z994344024	['Z994344024', '4-hydroxy-N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]quinoline-3-carboxamide', 'Z994344024', '4-hydroxy-N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]quinoline-3-carboxamide', None]	313.142641	1.5430599999999994	both	enamdisc	pluskal_enamine_5007_I21_id
KIYNBIXVTQYMRL-DOTOQJQBSA-N	KIYNBIXVTQYMRL	CCc1nn(C)cc1C(=O)NC1CCC(=O)NC1c1ccccc1	CCc1nn(C)cc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1	rac-3-ethyl-1-methyl-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrazole-4-carboxamide	['rac-3-ethyl-1-methyl-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrazole-4-carboxamide']	326.174276	1.5680699999999994	both	enamdisc	pluskal_enamine_5007_I21_id
RVDDKRXUIGUHKK-UHFFFAOYSA-N	RVDDKRXUIGUHKK	N#Cc1c(N2CCC(C(=O)NCCc3ccccc3F)CC2)ccc(Cl)c1	N#Cc1c(N2CCC(C(=O)NCCc3ccccc3F)CC2)ccc(Cl)c1	Z1124131265	['Z1124131265', '1-(4-chloro-2-cyanophenyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide', 'Z1124131265', '1-(4-chloro-2-cyanophenyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide', None]	385.135718	3.4360500000000016	both	enamdisc	pluskal_enamine_5007_I22_id
WIUPGHBAZZGFIW-UHFFFAOYSA-N	WIUPGHBAZZGFIW	COc1c(NS(=O)(=O)c2c(OC(C)C)ccc(F)c2)cccn1	COc1c(NS(=O)(=O)c2c(OC(C)C)ccc(F)c2)cccn1	Z2992071334	['Z2992071334', '5-fluoro-N-(2-methoxypyridin-3-yl)-2-(propan-2-yloxy)benzene-1-sulfonamide', 'Z2992071334', '5-fluoro-N-(2-methoxypyridin-3-yl)-2-(propan-2-yloxy)benzene-1-sulfonamide', None]	340.089306	1.4038599999999994	positive	enamdisc	pluskal_enamine_5007_I22_id
QYPKCUGPDANRSZ-UHFFFAOYSA-N	QYPKCUGPDANRSZ	O=C(Cc1cn2CCCCc2n1)NCc1ccc(C(=O)O)cc1	O=C(Cc1cn2CCCCc2n1)NCc1ccc(C(=O)O)cc1	Z2482016749	['Z2482016749', '4-[(2-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}acetamido)methyl]benzoic acid', 'Z2482016749', '4-[(2-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}acetamido)methyl]benzoic acid', None]	313.142641	1.5576599999999996	both	enamdisc	pluskal_enamine_5007_I22_id
LTSPGBCYMTVRFL-UHFFFAOYSA-N	LTSPGBCYMTVRFL	CCc1c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cnn1C	CCc1c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cnn1C	Z422523296	['Z422523296', '1-(5-ethyl-1-methyl-1H-pyrazole-4-carbonyl)-4-(4-fluorobenzoyl)-1,4-diazepane', 'Z422523296', '1-(5-ethyl-1-methyl-1H-pyrazole-4-carbonyl)-4-(4-fluorobenzoyl)-1,4-diazepane', None]	358.180504	1.94577	positive	enamdisc	pluskal_enamine_5007_I22_id
BYXZBHDJDPTVMD-UHFFFAOYSA-N	BYXZBHDJDPTVMD	Cc1c(C(=O)O)ccc(C(=O)N(C)CC(C)O)n1	Cc1c(C(=O)O)ccc(C(=O)N(C)CC(C)O)n1	AKOS011623201	['AKOS011623201', 'Z976653868', '6-[2-hydroxypropyl(methyl)carbamoyl]-2-methylpyridine-3-carboxylic acid', '6-[(2-hydroxypropyl)(methyl)carbamoyl]-2-methylpyridine-3-carboxylic acid', 'AKOS011623201', '6-[(2-hydroxypropyl)(methyl)carbamoyl]-2-methylpyridine-3-carboxylic acid', None]	252.111007	0.37689	both	enamdisc	pluskal_enamine_5007_I22_id
QLLXMUQCTFAXGH-UHFFFAOYSA-N	QLLXMUQCTFAXGH	CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2ccccc2)ncc1	CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2ccccc2)ncc1	Z2057397224	['Z2057397224', 'N,N-dimethyl-2-{[(2-phenylpropan-2-yl)carbamoyl]amino}pyridine-4-carboxamide', 'Z2057397224', 'N,N-dimethyl-2-{[(2-phenylpropan-2-yl)carbamoyl]amino}pyridine-4-carboxamide', None]	326.174276	2.3501700000000003	positive	enamdisc	pluskal_enamine_5007_I22_id
SIOAHUDKJJIUIT-UHFFFAOYSA-N	SIOAHUDKJJIUIT	O=C(NCC1(C(=O)O)CC1)c1cnc(-c2ccccn2)cc1	O=C(NCC1(C(=O)O)CC1)c1cnc(-c2ccccn2)cc1	Z2482075456	"['Z2482075456', ""1-[({[2,2'-bipyridin]-5-yl}formamido)methyl]cyclopropane-1-carboxylic acid"", 'Z2482075456', ""1-[({[2,2'-bipyridin]-5-yl}formamido)methyl]cyclopropane-1-carboxylic acid"", None]"	297.111341	1.3034699999999997	both	enamdisc	pluskal_enamine_5007_I22_id
GVJQHVPTFUFTOV-UHFFFAOYSA-N	GVJQHVPTFUFTOV	Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1	Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1	AKOS026035107	['AKOS026035107', 'Z1517007422', '2-[4-(4-methylbenzamido)oxan-4-yl]acetic acid', 'AKOS026035107', '2-[4-(4-methylbenzamido)oxan-4-yl]acetic acid', None]	277.131408	1.6393000000000002	both	enamdisc	pluskal_enamine_5007_I22_id
NCVDHPYXUVYJHT-UHFFFAOYSA-N	NCVDHPYXUVYJHT	Cc1ccc(-c2noc(CN3CCN(CC(O)C(C)(C)C)CC3)n2)cc1	Cc1ccc(-c2noc(CN3CCN(CC(O)C(C)(C)C)CC3)n2)cc1	3,3-dimethyl-1-(4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)butan-2-ol	['3,3-dimethyl-1-(4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)butan-2-ol']	358.236876	2.0801799999999995	positive	enamdisc	pluskal_enamine_5007_J3_id
NBMQCQNJECBXCI-NEPJUHHUSA-N	NBMQCQNJECBXCI	COCCn1nc(C(=O)N2CC(=O)Nc3c2ccnc3)c2c1C(C)OC(C)C2	COCCn1nc(C(=O)N2CC(=O)Nc3c2ccnc3)c2c1[C@H](C)O[C@H](C)C2	Z3687037499	['Z3687037499', 'rac-1-[(5R,7S)-1-(2-methoxyethyl)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-1H,2H,3H,4H-pyrido[3,4-b]pyrazin-3-one', 'Z3687037499', 'rac-1-[(5R,7S)-1-(2-methoxyethyl)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-1H,2H,3H,4H-pyrido[3,4-b]pyrazin-3-one', None]	385.175004	0.6202500000000004	positive	enamdisc	pluskal_enamine_5007_J3_id
AUPQWJOHCGLWPP-UHFFFAOYSA-N	AUPQWJOHCGLWPP	CCC(Cc1ccccc1)NC(=O)N1CCCC1c1cn(C)nc1	CCC(Cc1ccccc1)NC(=O)N1CCCC1c1cn(C)nc1	AKOS033051690	['AKOS033051690', 'Z1103482976', '2-(1-methyl-1H-pyrazol-4-yl)-N-(1-phenylbutan-2-yl)pyrrolidine-1-carboxamide', 'AKOS033051690', '2-(1-methyl-1H-pyrazol-4-yl)-N-(1-phenylbutan-2-yl)pyrrolidine-1-carboxamide', None]	326.210661	3.178480000000002	positive	enamdisc	pluskal_enamine_5007_J3_id
MSHRQXXCYIXTHK-UHFFFAOYSA-N	MSHRQXXCYIXTHK	CC(C)(C)c1ccc(S(=O)(=O)NCC2(O)CCC2)cc1	CC(C)(C)c1ccc(S(=O)(=O)NCC2(O)CCC2)cc1	Z1496876281	['Z1496876281', '4-tert-butyl-N-[(1-hydroxycyclobutyl)methyl]benzene-1-sulfonamide', 'Z1496876281', '4-tert-butyl-N-[(1-hydroxycyclobutyl)methyl]benzene-1-sulfonamide', None]	297.139865	2.01468	negative	enamdisc	pluskal_enamine_5007_J3_id
CBMYRICKQLSNAU-UHFFFAOYSA-N	CBMYRICKQLSNAU	Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F	Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F	3-(4-chlorophenyl)-N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]azetidine-1-carboxamide	['3-(4-chlorophenyl)-N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]azetidine-1-carboxamide']	340.090245	3.152370000000002	both	enamdisc	pluskal_enamine_5007_J3_id
LLDBENBPIIIKAJ-UHFFFAOYSA-N	LLDBENBPIIIKAJ	CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O	CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O	AKOS025504423	['AKOS025504423', 'Z1444512671', '2-[1-(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-N-propylformamido]acetic acid', 'AKOS025504423', '2-[1-(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-N-propylformamido]acetic acid', None]	252.111007	1.4105899999999998	both	enamdisc	pluskal_enamine_5007_J3_id
XVECOJTZHKDVIG-UHFFFAOYSA-N	XVECOJTZHKDVIG	O=C(O)CCCCNC(=O)C1CCc2ncncc2C1	O=C(O)CCCCNC(=O)C1CCc2ncncc2C1	Z2446452530	['Z2446452530', '5-[(5,6,7,8-tetrahydroquinazolin-6-yl)formamido]pentanoic acid', 'Z2446452530', '5-[(5,6,7,8-tetrahydroquinazolin-6-yl)formamido]pentanoic acid', None]	277.142641	0.8431799999999996	both	enamdisc	pluskal_enamine_5007_J3_id
ILJGYFCGKJUULB-UHFFFAOYSA-N	ILJGYFCGKJUULB	Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1	Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1	Z1259026321	['Z1259026321', '2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid', 'Z1259026321', '2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid', None]	313.142641	1.50609	both	enamdisc	pluskal_enamine_5007_J3_id
YHICNCJBGLOMHC-UHFFFAOYSA-N	YHICNCJBGLOMHC	Cc1cc2c(nc1)n(Cc1nc(C3CCCCC3)no1)nc2	Cc1cc2c(nc1)n(Cc1nc(C3CCCCC3)no1)nc2	AKOS034113763	['AKOS034113763', 'Z2992214361', '3-Cyclohexyl-5-[(5-methylpyrazolo[3,4-b]pyridin-1-yl)methyl]-1,2,4-oxadiazole', '3-cyclohexyl-5-({5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}methyl)-1,2,4-oxadiazole', 'AKOS034113763', '3-cyclohexyl-5-({5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}methyl)-1,2,4-oxadiazole', None]	297.15896	2.626170000000001	positive	enamdisc	pluskal_enamine_5007_J4_id
RFGIUFLCTCUNAI-UHFFFAOYSA-N	RFGIUFLCTCUNAI	CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1	CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1	Z644735284	['Z644735284', 'N-propyl-2-(4-{[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}piperidin-1-yl)acetamide', 'Z644735284', 'N-propyl-2-(4-{[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}piperidin-1-yl)acetamide', None]	385.183793	0.8960699999999999	both	enamdisc	pluskal_enamine_5007_J4_id
YRQWCFGKAVUQPF-UHFFFAOYSA-N	YRQWCFGKAVUQPF	Cc1csc(S(=O)(=O)N2CC(C(F)(F)F)CCC2C)c1	Cc1csc(S(=O)(=O)N2CC(C(F)(F)F)CCC2C)c1	Z2277272500	['Z2277272500', '2-methyl-1-[(4-methylthiophen-2-yl)sulfonyl]-5-(trifluoromethyl)piperidine', 'Z2277272500', '2-methyl-1-[(4-methylthiophen-2-yl)sulfonyl]-5-(trifluoromethyl)piperidine', None]	327.057455	3.245300000000002	missing	enamdisc	pluskal_enamine_5007_J4_id
QXLWDBHZDXYXHF-UHFFFAOYSA-N	QXLWDBHZDXYXHF	Cc1c(S(=O)(=O)NC2CCN(CC(F)(F)F)CC2)n(C)nc1	Cc1c(S(=O)(=O)NC2CCN(CC(F)(F)F)CC2)n(C)nc1	Z2068772133	['Z2068772133', '1,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-pyrazole-5-sulfonamide', 'Z2068772133', '1,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-pyrazole-5-sulfonamide', None]	340.118082	0.8707999999999998	both	enamdisc	pluskal_enamine_5007_J4_id
PHNVWMHNNLEDFP-UHFFFAOYSA-N	PHNVWMHNNLEDFP	CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1	CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1	Z1005547084	['Z1005547084', 'N-methyl-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine-2-carboxamide', 'Z1005547084', 'N-methyl-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine-2-carboxamide', None]	313.153875	0.7632799999999988	both	enamdisc	pluskal_enamine_5007_J4_id
UTWRGAGPCPIKNP-UHFFFAOYSA-N	UTWRGAGPCPIKNP	CCn1cc(NC(=O)C2CCOC2)c(C(N)=O)n1	CCn1cc(NC(=O)C2CCOC2)c(C(N)=O)n1	Z1913895035	['Z1913895035', '1-Ethyl-4-(oxolane-3-carbonylamino)pyrazole-3-carboxamide', '1-ethyl-4-(oxolane-3-amido)-1H-pyrazole-3-carboxamide', 'Z1913895035', '1-ethyl-4-(oxolane-3-amido)-1H-pyrazole-3-carboxamide', None]	252.12224	-0.4584199999999993	positive	enamdisc	pluskal_enamine_5007_J4_id
QNMJKUBLULVVIA-UHFFFAOYSA-N	QNMJKUBLULVVIA	CNCCCC(=O)NC(C)c1cc(NC(C)=O)ccc1	CNCCCC(=O)NC(C)c1cc(NC(C)=O)ccc1	Z638772870	['Z638772870' 'N-[1-(3-acetamidophenyl)ethyl]-4-(methylamino)butanamide']	277.179027	1.38648	both	enamdisc	pluskal_enamine_5007_J4_id
LSRTWJAXRORWHA-UHFFFAOYSA-N	LSRTWJAXRORWHA	O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(-c2cocc2)n1	O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(-c2cocc2)n1	Z1155082123	['Z1155082123', '2-(furan-3-yl)-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide', 'Z1155082123', '2-(furan-3-yl)-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide', None]	359.091532	2.582370000000001	positive	enamdisc	pluskal_enamine_5007_J4_id
GOJRTJDPCKOQOB-UHFFFAOYSA-N	GOJRTJDPCKOQOB	CC1(C)CC(NC(=O)NC2(C)CCCOC2)CC(C)(C)N1	CC1(C)CC(NC(=O)NC2(C)CCCOC2)CC(C)(C)N1	1-(3-methyloxan-3-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea	['1-(3-methyloxan-3-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea']	297.241627	2.1639	positive	enamdisc	pluskal_enamine_5007_J5_id
HBTCWAUDXORYDX-UHFFFAOYSA-N	HBTCWAUDXORYDX	CC1CCN(c2cccc(-n3cccn3)c2C#N)C1	CC1CCN(c2cccc(-n3cccn3)c2C#N)C1	Z2505781237	['Z2505781237', '2-(3-methylpyrrolidin-1-yl)-6-(1H-pyrazol-1-yl)benzonitrile', 'Z2505781237', '2-(3-methylpyrrolidin-1-yl)-6-(1H-pyrazol-1-yl)benzonitrile', None]	252.137497	1.96485	positive	enamdisc	pluskal_enamine_5007_J5_id
YQMVTAQQKLBISL-UHFFFAOYSA-N	YQMVTAQQKLBISL	COc1cccc(CC2CCCN2C(=O)c2cc(C(=O)O)cnc2)c1	COc1cccc(CC2CCCN2C(=O)c2cc(C(=O)O)cnc2)c1	Z2755282443	['Z2755282443', '5-{2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl}pyridine-3-carboxylic acid', 'Z2755282443', '5-{2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl}pyridine-3-carboxylic acid', None]	340.142307	2.00916	both	enamdisc	pluskal_enamine_5007_J5_id
YVACOKMTMNVXSM-UHFFFAOYSA-N	YVACOKMTMNVXSM	O=C(c1nc2c(cc1)[nH]cn2)N1CCOC(c2ccc(Br)cc2)C1	O=C(c1nc2c(cc1)[nH]cn2)N1CCOC(c2ccc(Br)cc2)C1	Z1574883726	['Z1574883726', '2-(4-bromophenyl)-4-{3H-imidazo[4,5-b]pyridine-5-carbonyl}morpholine', 'Z1574883726', '2-(4-bromophenyl)-4-{3H-imidazo[4,5-b]pyridine-5-carbonyl}morpholine', None]	386.037838	2.3962600000000007	both	enamdisc	pluskal_enamine_5007_J5_id
VIJNYNULBGMVST-UHFFFAOYSA-N	VIJNYNULBGMVST	COC1CCN(C(=O)NCCc2c3ncccc3ccc2)CC1	COC1CCN(C(=O)NCCc2c3ncccc3ccc2)CC1	Z495330216	['Z495330216', '4-methoxy-N-[2-(quinolin-8-yl)ethyl]piperidine-1-carboxamide', 'Z495330216', '4-methoxy-N-[2-(quinolin-8-yl)ethyl]piperidine-1-carboxamide', None]	313.179027	2.11457	positive	enamdisc	pluskal_enamine_5007_J5_id
CBODIOAWUBWKOJ-UHFFFAOYSA-N	CBODIOAWUBWKOJ	O=S(=O)(Nc1c2CCCCn2nc1)c1ccc(CC(F)(F)F)cc1	O=S(=O)(Nc1c2CCCCn2nc1)c1ccc(CC(F)(F)F)cc1	Z2792231053	['Z2792231053', 'N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-yl}-4-(2,2,2-trifluoroethyl)benzene-1-sulfonamide', 'Z2792231053', 'N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-yl}-4-(2,2,2-trifluoroethyl)benzene-1-sulfonamide', None]	359.091532	2.5269600000000008	both	enamdisc	pluskal_enamine_5007_J5_id
NIXHELTXSUZBEB-UHFFFAOYSA-N	NIXHELTXSUZBEB	O=C(Cc1coc2ccccc12)NC1(c2nocn2)CCOCC1	O=C(Cc1coc2ccccc12)NC1(c2nocn2)CCOCC1	Z2073904769	['Z2073904769', '2-(1-benzofuran-3-yl)-N-[4-(1,2,4-oxadiazol-3-yl)oxan-4-yl]acetamide', 'Z2073904769', '2-(1-benzofuran-3-yl)-N-[4-(1,2,4-oxadiazol-3-yl)oxan-4-yl]acetamide', None]	327.121906	1.6425599999999998	both	enamdisc	pluskal_enamine_5007_J5_id
WTZYEJZTGHINSJ-NWDGAFQWSA-N	WTZYEJZTGHINSJ	Cc1noc(C2C(C(=O)N3CCCCCC3)C2(C)C)n1	Cc1noc([C@@H]2[C@H](C(=O)N3CCCCCC3)C2(C)C)n1	Z3832088177	['Z3832088177', 'rac-1-[(1R,3S)-2,2-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]azepane', 'Z3832088177', 'rac-1-[(1R,3S)-2,2-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]azepane', None]	277.179027	2.4108	positive	enamdisc	pluskal_enamine_5007_J5_id
TXAPJPASCOGJKD-UHFFFAOYSA-N	TXAPJPASCOGJKD	Cc1c(C(=O)O)sc(C2CCCNC2)n1	Cc1c(C(=O)O)sc(C2CCCNC2)n1	1491498-19-1	"['1491498-19-1' '4-methyl-2-(piperidin-3-yl)thiazole-5-carboxylic acid'
 '4-methyl-2-piperidin-3-yl-1,3-thiazole-5-carboxylic acid'
 '4-methyl-2-(piperidin-3-yl)-1,3-thiazole-5-carboxylic acid'
 'SCHEMBL4419714' 'AKOS015059867' 'EN300-264920' 'F1907-0708'
 '4-methyl-2-(piperidin-3-yl)-1,3-thiazole-5-carboxylicacid'
 '2248246-29-7'
 '4-Methyl-2-piperidin-3-yl-1,3-thiazole-5-carboxylic acid;dihydrochloride'
 '4-methyl-2-(piperidin-3-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride'
 'G42885' 'EN300-6498672' 'Z3400819835']"	226.077599	1.4525899999999998	positive	enamdisc	pluskal_enamine_5007_J6_id
MKMIAXIXYXPANU-UHFFFAOYSA-N	MKMIAXIXYXPANU	CCn1ccnc(N2CCN(CCO)CC2)c1=O	CCn1ccnc(N2CCN(CCO)CC2)c1=O	AKOS012225893	['AKOS012225893', '1-ethyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one', 'AKOS012225893', '1-ethyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one', None]	252.158626	-0.1032200000000003	positive	enamdisc	pluskal_enamine_5007_J6_id
JCWOQIWNINBWSL-UHFFFAOYSA-N	JCWOQIWNINBWSL	CCc1cc(C(=O)Nc2cc3c(cc2)OC2(CCCC2)O3)cc(=O)[nH]1	CCc1cc(C(=O)Nc2cc3c(cc2)OC2(CCCC2)O3)cc(=O)[nH]1	Z1615982533	"['Z1615982533', ""6-ethyl-2-oxo-N-{spiro[1,3-dioxaindane-2,1'-cyclopentan]-6-yl}-1,2-dihydropyridine-4-carboxamide"", 'Z1615982533', ""6-ethyl-2-oxo-N-{spiro[1,3-dioxaindane-2,1'-cyclopentan]-6-yl}-1,2-dihydropyridine-4-carboxamide"", None]"	340.142307	2.71614	both	enamdisc	pluskal_enamine_5007_J6_id
NTBHPYCNEIMVRY-UHFFFAOYSA-N	NTBHPYCNEIMVRY	CC(C)C(O)CC(=O)N1CC=C(c2c[nH]c3c2cccn3)CC1	CC(C)C(O)CC(=O)N1CC=C(c2c[nH]c3c2cccn3)CC1	Z1493752655	['Z1493752655', '3-hydroxy-4-methyl-1-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridin-1-yl)pentan-1-one', 'Z1493752655', '3-hydroxy-4-methyl-1-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridin-1-yl)pentan-1-one', None]	313.179027	2.10247	missing	enamdisc	pluskal_enamine_5007_J6_id
ZEEHTSXOHRGNKW-UHFFFAOYSA-N	ZEEHTSXOHRGNKW	O=C(Nc1cc(F)ccc1)NC1CCCN(c2ccccc2)C1=O	O=C(Nc1cc(F)ccc1)NC1CCCN(c2ccccc2)C1=O	Z1205510824	['Z1205510824', '3-(3-fluorophenyl)-1-(2-oxo-1-phenylpiperidin-3-yl)urea', 'Z1205510824', '3-(3-fluorophenyl)-1-(2-oxo-1-phenylpiperidin-3-yl)urea', None]	327.138305	2.3815800000000005	both	enamdisc	pluskal_enamine_5007_J6_id
JGFOJRGGSUGNGI-UHFFFAOYSA-N	JGFOJRGGSUGNGI	Cn1ccnc1C1(CNC(=O)c2cc3c(s2)c(=O)[nH]cc3)NC(=O)NC1=O	Cn1ccnc1C1(CNC(=O)c2cc3c(s2)c(=O)[nH]cc3)NC(=O)NC1=O	AKOS034128666	['AKOS034128666', 'Z3024745165', 'N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-7-oxo-6H-thieno[2,3-c]pyridine-2-carboxamide', 'N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-7-oxo-6H,7H-thieno[2,3-c]pyridine-2-carboxamide', 'AKOS034128666', 'N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-7-oxo-6H,7H-thieno[2,3-c]pyridine-2-carboxamide', None]	386.079724	0.1498499999999999	both	enamdisc	pluskal_enamine_5007_J6_id
NVFQNIMZICTJIK-UHFFFAOYSA-N	NVFQNIMZICTJIK	O=C(NC1CCN(c2ccccc2Cl)C1=O)c1c2CCCCc2no1	O=C(NC1CCN(c2ccccc2Cl)C1=O)c1c2CCCCc2no1	Z2628840951	['Z2628840951', 'N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide', 'Z2628840951', 'N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide', None]	359.103669	2.19736	positive	enamdisc	pluskal_enamine_5007_J6_id
WNHRWJSYQBTMBY-YGPZHTELSA-N	WNHRWJSYQBTMBY	C=CCC(NS(=O)(=O)N1CCOC(C)C1)C(=O)O	C=CC[C@@H](NS(=O)(=O)N1CCOC(C)C1)C(=O)O	Z1738576804	['Z1738576804', '(2R)-2-{[(2-methylmorpholin-4-yl)sulfonyl]amino}pent-4-enoic acid', 'Z1738576804', '(2R)-2-{[(2-methylmorpholin-4-yl)sulfonyl]amino}pent-4-enoic acid', None]	278.093643	-0.4291999999999994	negative	enamdisc	pluskal_enamine_5007_J6_id
LSXBFEIJTPHPNT-UHFFFAOYSA-N	LSXBFEIJTPHPNT	NC(=O)c1c(F)ccc(NC(=O)NC2(Cc3ccccc3)CC2)c1	NC(=O)c1c(F)ccc(NC(=O)NC2(Cc3ccccc3)CC2)c1	Z1731134003	['Z1731134003', '5-{[(1-benzylcyclopropyl)carbamoyl]amino}-2-fluorobenzamide', 'Z1731134003', '5-{[(1-benzylcyclopropyl)carbamoyl]amino}-2-fluorobenzamide', None]	327.138305	2.3313700000000006	both	enamdisc	pluskal_enamine_5007_J7_id
KCEGXMJNROCRJH-UHFFFAOYSA-N	KCEGXMJNROCRJH	CCC(C)n1nc(NC(=O)c2c(C)ncs2)cc1C	CCC(C)n1nc(NC(=O)c2c(C)ncs2)cc1C	Z1594538707	['Z1594538707', 'N-[1-(butan-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide', 'Z1594538707', 'N-[1-(butan-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide', None]	278.120132	2.6350000000000007	positive	enamdisc	pluskal_enamine_5007_J7_id
DBBBJGBXSCWQRA-UHFFFAOYSA-N	DBBBJGBXSCWQRA	Cc1c(C)c(N2CCN(C(=O)Nc3cn(C)nc3)CC2)ccc1	Cc1c(C)c(N2CCN(C(=O)Nc3cn(C)nc3)CC2)ccc1	4-(2,3-dimethylphenyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide	['4-(2,3-dimethylphenyl)-N-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide']	313.19026	1.5203999999999993	positive	enamdisc	pluskal_enamine_5007_J7_id
XPEHLFHOSBNIGE-UHFFFAOYSA-N	XPEHLFHOSBNIGE	CN(C)CC(C)(C)CNc1ncc(C(=O)O)cn1	CN(C)CC(C)(C)CNc1ncc(C(=O)O)cn1	Z2069022665	['Z2069022665', '2-[[3-(Dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylic acid', '2-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid', 'Z2069022665', '2-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid', None]	252.158626	0.7391799999999995	positive	enamdisc	pluskal_enamine_5007_J7_id
PEZSCBBGMVAPHD-UHFFFAOYSA-N	PEZSCBBGMVAPHD	O=C(NCC1CCN(CC(F)(F)F)C1)c1cc(-c2ccccc2Cl)n[nH]1	O=C(NCC1CCN(CC(F)(F)F)C1)c1cc(-c2ccccc2Cl)n[nH]1	Z780517656	['Z780517656', '5-(2-chlorophenyl)-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-3-carboxamide', 'Z780517656', '5-(2-chlorophenyl)-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-3-carboxamide', None]	386.112124	2.909370000000001	both	enamdisc	pluskal_enamine_5007_J7_id
FLIDQQWRGVFHRI-UHFFFAOYSA-N	FLIDQQWRGVFHRI	N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc3ccncc3c1)CCO2	N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc3ccncc3c1)CCO2	Z3416603253	['Z3416603253', '9-imino-4-(isoquinoline-7-carbonyl)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', 'Z3416603253', '9-imino-4-(isoquinoline-7-carbonyl)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', None]	359.130363	1.80344	positive	enamdisc	pluskal_enamine_5007_J7_id
FKDJXZRMTFDRAJ-UHFFFAOYSA-N	FKDJXZRMTFDRAJ	CNS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1	CNS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1	Z369173886	['Z369173886', '1-[4-(methylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid', 'Z369173886', '1-[4-(methylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid', None]	298.062343	-0.4564199999999998	both	enamdisc	pluskal_enamine_5007_J7_id
DKMGDSHTHNDTHZ-NSHDSACASA-N	DKMGDSHTHNDTHZ	CON(C)C(=O)C(CCSC)NC(=O)c1cnc2CCCCn12	CON(C)C(=O)[C@H](CCSC)NC(=O)c1cnc2CCCCn12	Z1494916727	['Z1494916727', '(2S)-2-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}formamido)-N-methoxy-N-methyl-4-(methylsulfanyl)butanamide', 'Z1494916727', '(2S)-2-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}formamido)-N-methoxy-N-methyl-4-(methylsulfanyl)butanamide', None]	340.156912	0.9812799999999992	positive	enamdisc	pluskal_enamine_5007_J7_id
QUFUTYVRLUUHID-UHFFFAOYSA-N	QUFUTYVRLUUHID	O=C(O)CC1CCCN1C(=O)Cc1cscc1	O=C(O)CC1CCCN1C(=O)Cc1cscc1	AKOS010627583	['AKOS010627583', 'Z808565978', '2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]acetic acid', '2-{1-[2-(thiophen-3-yl)acetyl]pyrrolidin-2-yl}acetic acid', 'AKOS010627583', '2-{1-[2-(thiophen-3-yl)acetyl]pyrrolidin-2-yl}acetic acid', None]	253.077264	1.70159	both	enamdisc	pluskal_enamine_5007_J8_id
KDUYADWJNZTMNJ-UHFFFAOYSA-N	KDUYADWJNZTMNJ	CN(c1nccc(-c2nc(C3(N)CCC3)no2)c1)C1CCCC1	CN(c1nccc(-c2nc(C3(N)CCC3)no2)c1)C1CCCC1	4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-cyclopentyl-N-methylpyridin-2-amine	['4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-cyclopentyl-N-methylpyridin-2-amine']	313.19026	2.032959999999999	positive	enamdisc	pluskal_enamine_5007_J8_id
KMHKUMAKILVPJI-UHFFFAOYSA-N	KMHKUMAKILVPJI	O=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)s1	O=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)s1	AKOS026854821	['AKOS026854821', '5-{[1-(3-phenylpropanoyl)piperidin-4-yl]carbamoyl}thiophene-2-carboxylic acid', 'AKOS026854821', '5-{[1-(3-phenylpropanoyl)piperidin-4-yl]carbamoyl}thiophene-2-carboxylic acid', None]	386.130028	2.635770000000001	both	enamdisc	pluskal_enamine_5007_J8_id
AKFBZRLSYDLGQY-UHFFFAOYSA-N	AKFBZRLSYDLGQY	O=C(NCCc1coc(-c2ccccc2)n1)c1ccccc1-n1cncn1	O=C(NCCc1coc(-c2ccccc2)n1)c1ccccc1-n1cncn1	Z4119240009	['Z4119240009', 'N-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)benzamide', 'Z4119240009', 'N-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)benzamide', None]	359.138225	2.21535	positive	enamdisc	pluskal_enamine_5007_J8_id
RMFMPCXLNGIVDP-UHFFFAOYSA-N	RMFMPCXLNGIVDP	O=C(NC1CCOC2(CCCCC2)C1)c1c(-n2cccn2)nccc1	O=C(NC1CCOC2(CCCCC2)C1)c1c(-n2cccn2)nccc1	Z1454040389	['Z1454040389', 'N-{1-oxaspiro[5.5]undecan-4-yl}-2-(1H-pyrazol-1-yl)pyridine-3-carboxamide', 'Z1454040389', 'N-{1-oxaspiro[5.5]undecan-4-yl}-2-(1H-pyrazol-1-yl)pyridine-3-carboxamide', None]	340.189926	2.6342800000000013	positive	enamdisc	pluskal_enamine_5007_J8_id
NTFVPJLHVNIKQX-UHFFFAOYSA-N	NTFVPJLHVNIKQX	Cc1c(C(=O)NC2CCC(F)(F)CC2)cnn1C1CCOCC1	Cc1c(C(=O)NC2CCC(F)(F)CC2)cnn1C1CCOCC1	N-(4,4-difluorocyclohexyl)-5-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxamide	['N-(4,4-difluorocyclohexyl)-5-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxamide']	327.175833	2.7413000000000016	positive	enamdisc	pluskal_enamine_5007_J8_id
QIZLMZGTRVHWHB-UHFFFAOYSA-N	QIZLMZGTRVHWHB	O=C(O)c1ccc(CNC(=O)N2CCCC(O)C2)cc1	O=C(O)c1ccc(CNC(=O)N2CCCC(O)C2)cc1	AKOS010699786	['AKOS010699786', 'Z818849356', '4-{[(3-hydroxypiperidine-1-carbonyl)amino]methyl}benzoic acid', 'AKOS010699786', '4-{[(3-hydroxypiperidine-1-carbonyl)amino]methyl}benzoic acid', None]	278.126657	0.9416799999999996	both	enamdisc	pluskal_enamine_5007_J8_id
XIDYVAGEAZXNCZ-UHFFFAOYSA-N	XIDYVAGEAZXNCZ	Cc1ccccc1NS(=O)(=O)c1c2cccnc2ccc1	Cc1ccccc1NS(=O)(=O)c1c2cccnc2ccc1	Z1022644554	['Z1022644554' 'N-(2-methylphenyl)quinoline-5-sulfonamide']	298.077599	2.3722700000000003	both	enamdisc	pluskal_enamine_5007_J8_id
GDFFPIDFLFQATM-UHFFFAOYSA-N	GDFFPIDFLFQATM	COc1ccccc1N(C)S(=O)(=O)c1cc2c(cc1)CCN2C(=O)C1CC1	COc1ccccc1N(C)S(=O)(=O)c1cc2c(cc1)CCN2C(=O)C1CC1	Z2992080194	['Z2992080194', '1-cyclopropanecarbonyl-N-(2-methoxyphenyl)-N-methyl-2,3-dihydro-1H-indole-6-sulfonamide', 'Z2992080194', '1-cyclopropanecarbonyl-N-(2-methoxyphenyl)-N-methyl-2,3-dihydro-1H-indole-6-sulfonamide', None]	386.130028	1.4330499999999995	positive	enamdisc	pluskal_enamine_5007_J9_id
WDEOWASDKJHVEB-UHFFFAOYSA-N	WDEOWASDKJHVEB	CCNC(=O)N1CCCC1c1nc(-c2ccccc2)c(C(C)C)o1	CCNC(=O)N1CCCC1c1nc(-c2ccccc2)c(C(C)C)o1	N-ethyl-2-[4-phenyl-5-(propan-2-yl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide	['N-ethyl-2-[4-phenyl-5-(propan-2-yl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide']	327.194677	3.841960000000003	positive	enamdisc	pluskal_enamine_5007_J9_id
QKXGPFFHBKYQSV-UHFFFAOYSA-N	QKXGPFFHBKYQSV	CCC(C)n1ncc2c(C(=O)Nc3c(C)n(C)nc3C)cc(C)nc21	CCC(C)n1ncc2c(C(=O)Nc3c(C)n(C)nc3C)cc(C)nc21	1-(butan-2-yl)-6-methyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide	['1-(butan-2-yl)-6-methyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide']	340.201159	2.28549	both	enamdisc	pluskal_enamine_5007_J9_id
PDYAZVFVKKPXLC-UHFFFAOYSA-N	PDYAZVFVKKPXLC	CC(C)Oc1cccc(C(=O)NC2(C)CCOCC2)n1	CC(C)Oc1cccc(C(=O)NC2(C)CCOCC2)n1	Z1514352090	['Z1514352090', 'N-(4-methyloxan-4-yl)-6-propan-2-yloxypyridine-2-carboxamide', 'N-(4-methyloxan-4-yl)-6-(propan-2-yloxy)pyridine-2-carboxamide', 'Z1514352090', 'N-(4-methyloxan-4-yl)-6-(propan-2-yloxy)pyridine-2-carboxamide', None]	278.163043	1.65058	positive	enamdisc	pluskal_enamine_5007_J9_id
XIYJPVBXGLHATD-SSDOTTSWSA-N	XIYJPVBXGLHATD	CC(NC(=O)c1csc2c1CCCC2)C(=O)O	C[C@@H](NC(=O)c1csc2c1CCCC2)C(=O)O	AKOS005995300	['AKOS005995300', 'Z829932078', '(2R)-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid', '(2R)-2-[(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)formamido]propanoic acid', 'AKOS005995300', '(2R)-2-[(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)formamido]propanoic acid', None]	253.077264	1.66567	both	enamdisc	pluskal_enamine_5007_J9_id
AXHOASBDVSLQJO-UHFFFAOYSA-N	AXHOASBDVSLQJO	CN(C)C1(CNC(=O)c2ccc(Br)o2)CCCC1	CN(C)C1(CNC(=O)c2ccc(Br)o2)CCCC1	AKOS017268761	['AKOS017268761', 'Z56603359', '5-bromo-N-[[1-(dimethylamino)cyclopentyl]methyl]furan-2-carboxamide', '5-bromo-N-{[1-(dimethylamino)cyclopentyl]methyl}furan-2-carboxamide', 'AKOS017268761', '5-bromo-N-{[1-(dimethylamino)cyclopentyl]methyl}furan-2-carboxamide', None]	314.06299	2.59159	positive	enamdisc	pluskal_enamine_5007_J9_id
XGIOYEZOMZWSPR-UHFFFAOYSA-N	XGIOYEZOMZWSPR	O=C(Nc1nc2c(cc1)CCC2)N1CC(O)CC1c1cc(F)c(F)cc1	O=C(Nc1nc2c(cc1)CCC2)N1CC(O)CC1c1cc(F)c(F)cc1	Z2295998623	['Z2295998623', 'N-{5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carboxamide', 'Z2295998623', 'N-{5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carboxamide', None]	359.144533	2.643560000000001	both	enamdisc	pluskal_enamine_5007_J9_id
HNZUIWZWQKGVAP-UHFFFAOYSA-N	HNZUIWZWQKGVAP	CCC(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1	CCC(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1	Z2527302912	['Z2527302912', 'N-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methyl)propanamide', 'Z2527302912', 'N-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methyl)propanamide', None]	298.104146	2.01287	both	enamdisc	pluskal_enamine_5007_J9_id
IPNFRZZMPLYANC-UHFFFAOYSA-N	IPNFRZZMPLYANC	Cc1nnc(C2CC(NC(=O)N3CCCCCC3)C2)o1	Cc1nnc(C2CC(NC(=O)N3CCCCCC3)C2)o1	Z3344724289	['Z3344724289', 'N-[(1s,3s)-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]azepane-1-carboxamide', 'Z3344724289', 'N-[(1s,3s)-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]azepane-1-carboxamide', None]	278.174276	2.1002	positive	enamdisc	pluskal_enamine_5007_J10_id
PNEVHEXERAKZBI-UHFFFAOYSA-N	PNEVHEXERAKZBI	Cc1c(C(=O)OCC2CCOCC2)nnn1-c1cc2c(cc1)OCCO2	Cc1c(C(=O)OCC2CCOCC2)nnn1-c1cc2c(cc1)OCCO2	Z1183313064	['Z1183313064', 'Oxan-4-ylmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxylate', '(oxan-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate', 'Z1183313064', '(oxan-4-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate', None]	359.148121	0.70607	positive	enamdisc	pluskal_enamine_5007_J10_id
VDMUGWBDYIMDDC-UHFFFAOYSA-N	VDMUGWBDYIMDDC	CNc1ccccc1C(=O)N1CCCC(c2nncn2C(C)C)C1	CNc1ccccc1C(=O)N1CCCC(c2nncn2C(C)C)C1	Z2229024425	['Z2229024425', 'N-methyl-2-{3-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}aniline', 'Z2229024425', 'N-methyl-2-{3-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}aniline', None]	327.20591	2.430470000000001	positive	enamdisc	pluskal_enamine_5007_J10_id
XWTWSDXEXPQBMH-FUHWJXTLSA-N	XWTWSDXEXPQBMH	Cn1cc(C2OCCCC2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1	Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1	Z1755673400	['Z1755673400', '3-[(2R,3S)-2-(1-methyl-1H-pyrazol-4-yl)oxan-3-yl]-1-[6-(morpholin-4-yl)pyridin-3-yl]urea', 'Z1755673400', '3-[(2R,3S)-2-(1-methyl-1H-pyrazol-4-yl)oxan-3-yl]-1-[6-(morpholin-4-yl)pyridin-3-yl]urea', None]	386.206639	0.8775700000000004	both	enamdisc	pluskal_enamine_5007_J10_id
POMSYFVYQLTSBL-UHFFFAOYSA-N	POMSYFVYQLTSBL	COc1ccccc1-c1noc(-c2ccncc2)n1	COc1ccccc1-c1noc(-c2ccncc2)n1	4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine	"['4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine' 'CHEMBL472930'
 '833438-61-2' 'MLS000100204' 'SCHEMBL8050810'
 '3-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole'
 'POMSYFVYQLTSBL-UHFFFAOYSA-N' 'HMS2304O12' 'HMS3449K17' 'BDBM50293125'
 'AKOS005525199' 'CCG-146659' 'SDCCGMLS-0027658.P002' 'SMR000082164'
 'EN300-18309477' 'SR-01000298648' 'SR-01000298648-1' 'Z57791849'
 '3-(2-methoxyphenyl)-5-(pyridin-4-yl)-1,2,4-oxadiazole'
 'Pyridine, 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-']"	253.085127	1.58475	positive	enamdisc	pluskal_enamine_5007_J10_id
VSFLHCTXZZHPQA-UHFFFAOYSA-N	VSFLHCTXZZHPQA	CC(CN1CCCC1=O)NC(=O)c1c(F)ccc(O)c1F	CC(CN1CCCC1=O)NC(=O)c1c(F)ccc(O)c1F	2,6-difluoro-3-hydroxy-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]benzamide	['2,6-difluoro-3-hydroxy-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]benzamide']	298.112899	0.8939800000000002	both	enamdisc	pluskal_enamine_5007_J10_id
RLLQAZMDNBMOSR-UHFFFAOYSA-N	RLLQAZMDNBMOSR	O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1	O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1	Z408698078	['Z408698078', '3-(1H-indole-6-carbonylamino)-3-thiophen-2-ylpropanoic acid', '3-[(1H-indol-6-yl)formamido]-3-(thiophen-2-yl)propanoic acid', 'Z408698078', '3-[(1H-indol-6-yl)formamido]-3-(thiophen-2-yl)propanoic acid', None]	314.072513	2.637360000000001	both	enamdisc	pluskal_enamine_5007_J10_id
OZFGVXBPOHOBGR-UHFFFAOYSA-N	OZFGVXBPOHOBGR	CC(C)S(=O)(=O)CC(=O)Nc1cc2c(cc1)sc(C(=O)O)c2	CC(C)S(=O)(=O)CC(=O)Nc1cc2c(cc1)sc(C(=O)O)c2	AKOS026949120	['AKOS026949120', 'Z736804046', '5-[2-(propane-2-sulfonyl)acetamido]-1-benzothiophene-2-carboxylic acid', 'AKOS026949120', '5-[2-(propane-2-sulfonyl)acetamido]-1-benzothiophene-2-carboxylic acid', None]	341.039165	1.49746	negative	enamdisc	pluskal_enamine_5007_J10_id
FKXQUIMXWYGMFW-UHFFFAOYSA-N	FKXQUIMXWYGMFW	CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1	CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1	Z401435680	['Z401435680', '3-{[1-(2,5-difluorophenyl)ethyl]sulfamoyl}benzoic acid', 'Z401435680', '3-{[1-(2,5-difluorophenyl)ethyl]sulfamoyl}benzoic acid', None]	341.053335	2.4850700000000003	negative	enamdisc	pluskal_enamine_5007_J11_id
IGRDGFVMWJUAHL-UHFFFAOYSA-N	IGRDGFVMWJUAHL	CNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1	CNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1	Z135505552	['Z135505552', 'N-methyl-4-(4-oxo-3,4-dihydroquinazolin-3-yl)benzamide', 'Z135505552', 'N-methyl-4-(4-oxo-3,4-dihydroquinazolin-3-yl)benzamide', None]	279.100777	1.97205	positive	enamdisc	pluskal_enamine_5007_J11_id
LSHPFWNMHXCZJF-UHFFFAOYSA-N	LSHPFWNMHXCZJF	Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1	Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1	Z2002645325	['Z2002645325', 'N-[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-({8-oxaspiro[4.5]decan-1-yl}amino)acetamide', 'Z2002645325', 'N-[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-({8-oxaspiro[4.5]decan-1-yl}amino)acetamide', None]	386.211804	2.5718900000000007	both	enamdisc	pluskal_enamine_5007_J11_id
RJPORIDABNQQCD-UHFFFAOYSA-N	RJPORIDABNQQCD	Cc1cc(C2CCCN2C(=O)c2nc3c(nccc3)s2)no1	Cc1cc(C2CCCN2C(=O)c2nc3c(nccc3)s2)no1	Z1894258603	['Z1894258603', '5-methyl-3-(1-{[1,3]thiazolo[5,4-b]pyridine-2-carbonyl}pyrrolidin-2-yl)-1,2-oxazole', 'Z1894258603', '5-methyl-3-(1-{[1,3]thiazolo[5,4-b]pyridine-2-carbonyl}pyrrolidin-2-yl)-1,2-oxazole', None]	314.083747	2.3724700000000007	positive	enamdisc	pluskal_enamine_5007_J11_id
CHQLEFBKLYFSPE-UHFFFAOYSA-N	CHQLEFBKLYFSPE	O=C(NCC1(c2ccc(F)cc2)CC1)NC1CCN(C(=O)C2CC2)CC1	O=C(NCC1(c2ccc(F)cc2)CC1)NC1CCN(C(=O)C2CC2)CC1	Z496041444	['Z496041444', '1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-{[1-(4-fluorophenyl)cyclopropyl]methyl}urea', 'Z496041444', '1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-{[1-(4-fluorophenyl)cyclopropyl]methyl}urea', None]	359.200905	2.502790000000001	both	enamdisc	pluskal_enamine_5007_J11_id
KUJKKCYLGZHIAH-JZXPMDSESA-N	KUJKKCYLGZHIAH	O=C(NC1CC(Cn2cc(Cl)cn2)CC1O)N1CCC1	O=C(N[C@@H]1CC(Cn2cc(Cl)cn2)C[C@H]1O)N1CCC1	Z3686212555	['Z3686212555', 'rac-N-[(1R,2R)-4-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-hydroxycyclopentyl]azetidine-1-carboxamide', 'Z3686212555', 'rac-N-[(1R,2R)-4-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-hydroxycyclopentyl]azetidine-1-carboxamide', None]	298.119654	1.0913	both	enamdisc	pluskal_enamine_5007_J11_id
PQEFBNWOKRQFDU-UHFFFAOYSA-N	PQEFBNWOKRQFDU	CC(NC(=O)Cn1cc(CO)nn1)c1c(Cl)cc(Cl)cc1	CC(NC(=O)Cn1cc(CO)nn1)c1c(Cl)cc(Cl)cc1	Z1424549018	['Z1424549018', 'N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]acetamide', 'Z1424549018', 'N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]acetamide', None]	328.049381	1.84518	both	enamdisc	pluskal_enamine_5007_J11_id
YIHWOVYPZMBGFU-UHFFFAOYSA-N	YIHWOVYPZMBGFU	O=C(O)C1CCCN(c2nc(C3CC3)ns2)C1	O=C(O)C1CCCN(c2nc(C3CC3)ns2)C1	AKOS014607392	"['AKOS014607392' 'Z2358583620'
 '1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid']"	253.088498	1.28118	both	enamdisc	pluskal_enamine_5007_J11_id
CDMPUNKLVOWOMT-UHFFFAOYSA-N	CDMPUNKLVOWOMT	Cc1c(C(=O)N2CCOCC2CC(=O)O)[nH]nc1	Cc1c(C(=O)N2CCOCC2CC(=O)O)[nH]nc1	Z2733997612	['Z2733997612', '2-[4-(4-methyl-1H-pyrazole-3-carbonyl)morpholin-3-yl]acetic acid', 'Z2733997612', '2-[4-(4-methyl-1H-pyrazole-3-carbonyl)morpholin-3-yl]acetic acid', None]	253.106256	-0.0755999999999996	both	enamdisc	pluskal_enamine_5007_J12_id
OLWVSMGTOGQOFV-UHFFFAOYSA-N	OLWVSMGTOGQOFV	Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1	Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1	N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide	['N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide']	298.142976	1.1474999999999993	both	enamdisc	pluskal_enamine_5007_J12_id
WTJLCWQJHAZBKT-UHFFFAOYSA-N	WTJLCWQJHAZBKT	Cc1cc2c(N3CCN(CC(C)(O)C(F)(F)F)CC3)ncnc2s1	Cc1cc2c(N3CCN(CC(C)(O)C(F)(F)F)CC3)ncnc2s1	AKOS033718501	['AKOS033718501', 'Z1989782797', '1,1,1-Trifluoro-2-methyl-3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol', '1,1,1-trifluoro-2-methyl-3-(4-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propan-2-ol', 'AKOS033718501', '1,1,1-trifluoro-2-methyl-3-(4-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propan-2-ol', None]	360.123167	1.57128	positive	enamdisc	pluskal_enamine_5007_J12_id
AQUYLRZXBPYUOP-UHFFFAOYSA-N	AQUYLRZXBPYUOP	O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1	O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1	Z1574535572	['Z1574535572', '4-chloro-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide', 'Z1574535572', '4-chloro-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide', None]	328.097855	2.61686	both	enamdisc	pluskal_enamine_5007_J12_id
WODNKIGZJIDLHU-UHFFFAOYSA-N	WODNKIGZJIDLHU	O=C(c1cnc2sccn2c1=O)N1Cc2ccccc2C(c2ccccc2)C1	O=C(c1cnc2sccn2c1=O)N1Cc2ccccc2C(c2ccccc2)C1	Z289548248	['Z289548248', '6-(4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one', 'Z289548248', '6-(4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one', None]	387.104148	4.010740000000004	positive	enamdisc	pluskal_enamine_5007_J12_id
XIUGTXTTXADQMR-UHFFFAOYSA-N	XIUGTXTTXADQMR	Cc1nn(C)c(C)c1S(=O)(=O)N1CCCc2cc(F)c(F)cc21	Cc1nn(C)c(C)c1S(=O)(=O)N1CCCc2cc(F)c(F)cc21	Z362543146	['Z362543146', '6,7-difluoro-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline', 'Z362543146', '6,7-difluoro-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline', None]	341.100954	1.80389	positive	enamdisc	pluskal_enamine_5007_J12_id
XFYKOGQLNFAISA-UHFFFAOYSA-N	XFYKOGQLNFAISA	CN(C)C(=O)Cn1c(Cc2ccc(F)cc2)noc1=O	CN(C)C(=O)Cn1c(Cc2ccc(F)cc2)noc1=O	Z4108728973	['Z4108728973', '2-{3-[(4-fluorophenyl)methyl]-5-oxo-4,5-dihydro-1,2,4-oxadiazol-4-yl}-N,N-dimethylacetamide', 'Z4108728973', '2-{3-[(4-fluorophenyl)methyl]-5-oxo-4,5-dihydro-1,2,4-oxadiazol-4-yl}-N,N-dimethylacetamide', None]	279.10192	1.4448699999999997	both	enamdisc	pluskal_enamine_5007_J12_id
DASALWBDRBOQSU-UHFFFAOYSA-N	DASALWBDRBOQSU	Fc1cc(F)c(C2(c3nc(-c4nccnc4)no3)CCC2)cc1	Fc1cc(F)c(C2(c3nc(-c4nccnc4)no3)CCC2)cc1	Z1607097896	['Z1607097896', '2-{5-[1-(2,4-difluorophenyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}pyrazine', 'Z1607097896', '2-{5-[1-(2,4-difluorophenyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}pyrazine', None]	314.097917	2.7853600000000007	missing	enamdisc	pluskal_enamine_5007_J12_id
UEBQNQXGZYTQLY-UHFFFAOYSA-N	UEBQNQXGZYTQLY	Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C	Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C	Z2194430618	['Z2194430618', '1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(trifluoromethyl)azepan-4-ol', 'Z2194430618', '1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(trifluoromethyl)azepan-4-ol', None]	341.102097	1.0338	both	enamdisc	pluskal_enamine_5007_J13_id
YIBDVLVDEHASAI-AWEZNQCLSA-N	YIBDVLVDEHASAI	CC(C)C(C(=O)Nc1c[nH]nc1)N1Cc2ccccc2C1=O	CC(C)[C@@H](C(=O)Nc1c[nH]nc1)N1Cc2ccccc2C1=O	Z2621790968	['Z2621790968', '(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(1H-pyrazol-4-yl)butanamide', 'Z2621790968', '(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(1H-pyrazol-4-yl)butanamide', None]	298.142976	1.5387699999999995	positive	enamdisc	pluskal_enamine_5007_J13_id
NASVOBKXECILOL-UHFFFAOYSA-N	NASVOBKXECILOL	CC(C)(NC(=O)c1cc(OCc2cnccc2)ccc1)C(=O)O	CC(C)(NC(=O)c1cc(OCc2cnccc2)ccc1)C(=O)O	2-methyl-2-({3-[(pyridin-3-yl)methoxy]phenyl}formamido)propanoic acid	['2-methyl-2-({3-[(pyridin-3-yl)methoxy]phenyl}formamido)propanoic acid']	314.126657	1.68177	both	enamdisc	pluskal_enamine_5007_J13_id
KETJGZDDXJFYPR-UHFFFAOYSA-N	KETJGZDDXJFYPR	CC(C)(c1ccccc1)c1nnc(NC(=O)N2CCCC(CO)C2)s1	CC(C)(c1ccccc1)c1nnc(NC(=O)N2CCCC(CO)C2)s1	Z1146658736	['Z1146658736', '3-(hydroxymethyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide', 'Z1146658736', '3-(hydroxymethyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide', None]	360.161997	2.610170000000001	both	enamdisc	pluskal_enamine_5007_J13_id
OCLNNPUDOYTDAN-UHFFFAOYSA-N	OCLNNPUDOYTDAN	CCS(=O)(=O)N1CCN(c2c3nnn(Cc4ccccc4)c3ncn2)CC1	CCS(=O)(=O)N1CCN(c2c3nnn(Cc4ccccc4)c3ncn2)CC1	1-{3-BENZYL-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-YL}-4-(ETHANESULFONYL)PIPERAZINE	"['1-{3-BENZYL-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-YL}-4-(ETHANESULFONYL)PIPERAZINE'
 'MFCD08344833' 'AKOS005010744' 'VU0503312-1']"	387.147744	-0.1224399999999983	positive	enamdisc	pluskal_enamine_5007_J13_id
YUKBRUYVKDKASO-UHFFFAOYSA-N	YUKBRUYVKDKASO	COc1ccccc1C(=O)N1CCOCC1CC(=O)O	COc1ccccc1C(=O)N1CCOCC1CC(=O)O	AKOS018981970	"['AKOS018981970' 'Z1404667834'
 '2-[4-(2-methoxybenzoyl)morpholin-3-yl]acetic acid']"	279.110673	0.4937799999999996	both	enamdisc	pluskal_enamine_5007_J13_id
YFSDXJDGKUOLMZ-UHFFFAOYSA-N	YFSDXJDGKUOLMZ	O=C(NCCc1nn(-c2ccc(F)cc2)cc1)c1ncc(F)cc1	O=C(NCCc1nn(-c2ccc(F)cc2)cc1)c1ncc(F)cc1	Z1651597345	['Z1651597345', '5-fluoro-N-{2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]ethyl}pyridine-2-carboxamide', 'Z1651597345', '5-fluoro-N-{2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]ethyl}pyridine-2-carboxamide', None]	328.113568	2.21857	positive	enamdisc	pluskal_enamine_5007_J13_id
DOHFGCURZYEUOR-UHFFFAOYSA-N	DOHFGCURZYEUOR	NC1C2CCCC2C1OCc1ccccc1	NC1C2CCCC2C1OCc1ccccc1	7-(benzyloxy)bicyclo[3.2.0]heptan-6-amine	"['7-(benzyloxy)bicyclo[3.2.0]heptan-6-amine' 'EN300-6477324'
 '2253631-96-6' '2253631-97-7'
 '7-Phenylmethoxybicyclo[3.2.0]heptan-6-amine;hydrochloride'
 'EN300-6512597' 'Z3444473350'
 '7-(benzyloxy)bicyclo[3.2.0]heptan-6-amine hydrochloride']"	217.146664	2.2742900000000006	positive	enamdisc	pluskal_enamine_5007_J13_id
ZLBFJYBQVYVWMY-UHFFFAOYSA-N	ZLBFJYBQVYVWMY	CCC1(NC(=O)Nc2c(OC)nccc2)CCOCC1	CCC1(NC(=O)Nc2c(OC)nccc2)CCOCC1	Z1646779111	['Z1646779111', '3-(4-ethyloxan-4-yl)-1-(2-methoxypyridin-3-yl)urea', 'Z1646779111', '3-(4-ethyloxan-4-yl)-1-(2-methoxypyridin-3-yl)urea', None]	279.158292	1.3278799999999993	both	enamdisc	pluskal_enamine_5007_J14_id
GXMQVZNXSHQVJR-UHFFFAOYSA-N	GXMQVZNXSHQVJR	NCCc1nc(C(=O)N2CCNC(=O)C2)cs1	NCCc1nc(C(=O)N2CCNC(=O)C2)cs1	AKOS015717556	"['AKOS015717556' 'Z1274471904'
 '4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-2-one']"	254.083747	-0.8931199999999997	positive	enamdisc	pluskal_enamine_5007_J14_id
JVTRNBSTVCIMPS-UHFFFAOYSA-N	JVTRNBSTVCIMPS	NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1	NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1	AKOS033806250	['AKOS033806250', 'Z2217924320', '4-hydroxy-1-(2-phenylpyrimidin-4-yl)piperidine-4-carboxamide', 'AKOS033806250', '4-hydroxy-1-(2-phenylpyrimidin-4-yl)piperidine-4-carboxamide', None]	298.142976	0.1995699999999993	both	enamdisc	pluskal_enamine_5007_J14_id
CIPSRRJTBSWEAQ-UHFFFAOYSA-N	CIPSRRJTBSWEAQ	O=C(Cc1ccc(F)cc1)NCc1nc(C2CC2)c(C(=O)O)cc1	O=C(Cc1ccc(F)cc1)NCc1nc(C2CC2)c(C(=O)O)cc1	Z2350900079	['Z2350900079', '2-cyclopropyl-6-{[2-(4-fluorophenyl)acetamido]methyl}pyridine-3-carboxylic acid', 'Z2350900079', '2-cyclopropyl-6-{[2-(4-fluorophenyl)acetamido]methyl}pyridine-3-carboxylic acid', None]	328.122321	2.4363600000000005	both	enamdisc	pluskal_enamine_5007_J14_id
WBSTZORHXMRRKW-UHFFFAOYSA-N	WBSTZORHXMRRKW	CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1	CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1	Z2890161890	['Z2890161890', '1-{4-[2-(trifluoromethyl)-1H-imidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl}ethan-1-one', 'Z2890161890', '1-{4-[2-(trifluoromethyl)-1H-imidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl}ethan-1-one', None]	341.109959	0.7431600000000003	both	enamdisc	pluskal_enamine_5007_J14_id
VFOUTKHYZBDWNH-QWHCGFSZSA-N	VFOUTKHYZBDWNH	Cn1c(=O)[nH]cc(C(=O)N2CC(N)C(c3ccccc3)C2)c1=O	Cn1c(=O)[nH]cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1=O	5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione	['5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione']	314.13789	1.33086	both	enamdisc	pluskal_enamine_5007_J14_id
BAWYXPOKPSLNPA-UHFFFAOYSA-N	BAWYXPOKPSLNPA	NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1	NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1	AKOS033387629	['AKOS033387629', 'Z1513003912', 'N1-{[3-(carbamoylmethoxy)phenyl]methyl}-N2-cyclopropylpyrrolidine-1,2-dicarboxamide', 'AKOS033387629', 'N1-{[3-(carbamoylmethoxy)phenyl]methyl}-N2-cyclopropylpyrrolidine-1,2-dicarboxamide', None]	360.179755	-0.0138199999999983	both	enamdisc	pluskal_enamine_5007_J14_id
UFXVMSRGIYUQLD-UHFFFAOYSA-N	UFXVMSRGIYUQLD	O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCCN(CC(F)(F)F)C1	O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCCN(CC(F)(F)F)C1	AKOS034598056	"['AKOS034598056' 'Z808796742'
 'N-[1-(furan-2-carbonyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide']"	387.176976	2.21999	both	enamdisc	pluskal_enamine_5007_J14_id
PDBBFJQCKHLHPZ-UHFFFAOYSA-N	PDBBFJQCKHLHPZ	CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1	CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1	Z2283107015	['Z2283107015', '3-methyl-2-oxo-N-{[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z2283107015', '3-methyl-2-oxo-N-{[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	314.149124	1.3454399999999995	both	enamdisc	pluskal_enamine_5007_J15_id
NPXFZAOCLZMHMU-UHFFFAOYSA-N	NPXFZAOCLZMHMU	Cc1noc(C)c1CNC(=O)CC1CCCc2ccccc21	Cc1noc(C)c1CNC(=O)CC1CCCc2ccccc21	Z1155087583	['Z1155087583', 'N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide', 'Z1155087583', 'N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide', None]	298.168128	3.1442900000000016	both	enamdisc	pluskal_enamine_5007_J15_id
NQMLLWHPXGYTBX-UHFFFAOYSA-N	NQMLLWHPXGYTBX	COc1ccc(C2CN(c3nc4c(cc(F)cc4)o3)CCO2)cc1	COc1ccc(C2CN(c3nc4c(cc(F)cc4)o3)CCO2)cc1	Z2974022799	['Z2974022799', '6-fluoro-2-[2-(4-methoxyphenyl)morpholin-4-yl]-1,3-benzoxazole', 'Z2974022799', '6-fluoro-2-[2-(4-methoxyphenyl)morpholin-4-yl]-1,3-benzoxazole', None]	328.122321	2.22725	positive	enamdisc	pluskal_enamine_5007_J15_id
LTXGSEVAAKULRN-UHFFFAOYSA-N	LTXGSEVAAKULRN	Cc1noc(C2CCN(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)n1	Cc1noc(C2CCN(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)n1	AKOS034541633	['AKOS034541633', 'Z730771058', '1-[4-(2-Fluorophenyl)piperazin-1-yl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone', '1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one', 'AKOS034541633', '1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one', None]	387.207053	1.5552899999999998	positive	enamdisc	pluskal_enamine_5007_J15_id
HGGDSCZBNCPPSP-UHFFFAOYSA-N	HGGDSCZBNCPPSP	CN1CCN(c2ccc(S(C)(=O)=O)cc2)CC1	CN1CCN(c2ccc(S(C)(=O)=O)cc2)CC1	MixCom4_000196	['MixCom4_000196', 'Peakdale2_000481', '1-methyl-4-(4-methylsulfonylphenyl)piperazine', 'AKOS033542013', 'IDI1_001940', 'Z168801724', '1-(4-methanesulfonylphenyl)-4-methylpiperazine', 'MixCom4_000196', '1-(4-methanesulfonylphenyl)-4-methylpiperazine', None]	254.108899	0.3532799999999998	positive	enamdisc	pluskal_enamine_5007_J15_id
VBBIZKUVBCODRC-UHFFFAOYSA-N	VBBIZKUVBCODRC	CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1	CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1	Z1940023434	['Z1940023434', 'N-methyl-N-phenyl-1-(1-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-amine', 'Z1940023434', 'N-methyl-N-phenyl-1-(1-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-amine', None]	360.195011	2.9879700000000016	positive	enamdisc	pluskal_enamine_5007_J15_id
ORPNFAALFCCHJM-UHFFFAOYSA-N	ORPNFAALFCCHJM	CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1	CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1	Z1601797070	['Z1601797070', '4-cyclopropanecarbonyl-1-[(5-fluoropyridin-3-yl)sulfonyl]-2,2-dimethylpiperazine', 'Z1601797070', '4-cyclopropanecarbonyl-1-[(5-fluoropyridin-3-yl)sulfonyl]-2,2-dimethylpiperazine', None]	341.120941	1.1341900000000005	positive	enamdisc	pluskal_enamine_5007_J15_id
AZZJADCYRSZHOF-UHFFFAOYSA-N	AZZJADCYRSZHOF	Cc1nn(CC(C)C)c(C)c1CC(=O)N1CC(C)(O)C1	Cc1nn(CC(C)C)c(C)c1CC(=O)N1CC(C)(O)C1	Z1875129063	['Z1875129063', '2-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethan-1-one', 'Z1875129063', '2-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethan-1-one', None]	279.194677	1.12751	positive	enamdisc	pluskal_enamine_5007_J15_id
HCUQRBGVDVJQKF-UHFFFAOYSA-N	HCUQRBGVDVJQKF	CCC1(CO)CCN(C(=O)NCc2cccn2C)CC1	CCC1(CO)CCN(C(=O)NCc2cccn2C)CC1	Z1548113638	['Z1548113638', '4-ethyl-4-(hydroxymethyl)-N-[(1-methylpyrrol-2-yl)methyl]piperidine-1-carboxamide', '4-ethyl-4-(hydroxymethyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidine-1-carboxamide', 'Z1548113638', '4-ethyl-4-(hydroxymethyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidine-1-carboxamide', None]	279.194677	1.66449	positive	enamdisc	pluskal_enamine_5007_J16_id
DBHJALXVQCOFFD-UHFFFAOYSA-N	DBHJALXVQCOFFD	NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1	NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1	Z1499616319	['Z1499616319', '6-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyridine-3-carboxamide', 'Z1499616319', '6-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyridine-3-carboxamide', None]	314.149124	0.2149799999999997	both	enamdisc	pluskal_enamine_5007_J16_id
SIPYEZDCPHYEHK-UHFFFAOYSA-N	SIPYEZDCPHYEHK	CS(=O)(=O)CCNS(=O)(=O)c1cnc(N2C(=O)CCC2=O)cc1	CS(=O)(=O)CCNS(=O)(=O)c1cnc(N2C(=O)CCC2=O)cc1	Z3303476230	['Z3303476230', '1-{5-[(2-methanesulfonylethyl)sulfamoyl]pyridin-2-yl}pyrrolidine-2,5-dione', 'Z3303476230', '1-{5-[(2-methanesulfonylethyl)sulfamoyl]pyridin-2-yl}pyrrolidine-2,5-dione', None]	361.040227	-1.4307199999999984	both	enamdisc	pluskal_enamine_5007_J16_id
JCQMPAXKWUMGLY-UHFFFAOYSA-N	JCQMPAXKWUMGLY	CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1	CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1	Z2061173415	['Z2061173415', 'N-(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide', 'Z2061173415', 'N-(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide', None]	328.125944	1.8641799999999995	both	enamdisc	pluskal_enamine_5007_J16_id
NGOGYGTUBKNVQX-UHFFFAOYSA-N	NGOGYGTUBKNVQX	CC(C)(C)NC(=O)c1cc(NC(=O)N2CCC(N3CCNC3=O)CC2)ccc1	CC(C)(C)NC(=O)c1cc(NC(=O)N2CCC(N3CCNC3=O)CC2)ccc1	AKOS034482301	"['AKOS034482301' 'Z603625756'
 'N-[3-(tert-butylcarbamoyl)phenyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide']"	387.22704	1.8010800000000002	both	enamdisc	pluskal_enamine_5007_J16_id
HVGJGBOOZSAIFM-UHFFFAOYSA-N	HVGJGBOOZSAIFM	CCc1nc2ccccc2c(C(=O)NCC(=O)N2CCOCC2)c1C	CCc1nc2ccccc2c(C(=O)NCC(=O)N2CCOCC2)c1C	Z2027682537	['Z2027682537', '2-ethyl-3-methyl-N-[2-(morpholin-4-yl)-2-oxoethyl]quinoline-4-carboxamide', 'Z2027682537', '2-ethyl-3-methyl-N-[2-(morpholin-4-yl)-2-oxoethyl]quinoline-4-carboxamide', None]	341.173942	1.1016699999999997	positive	enamdisc	pluskal_enamine_5007_J16_id
FNCGPNNNEXRVAN-UHFFFAOYSA-N	FNCGPNNNEXRVAN	CNS(=O)(=O)N1CCCc2ccccc2CC1	CNS(=O)(=O)N1CCCc2ccccc2CC1	CHEMBL4935708	['CHEMBL4935708', 'Z2279206646', 'N-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine-3-sulfonamide', 'CHEMBL4935708', 'N-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine-3-sulfonamide', None]	254.108899	0.8320799999999997	positive	enamdisc	pluskal_enamine_5007_J16_id
DVRMUUIWVMCGBO-UHFFFAOYSA-N	DVRMUUIWVMCGBO	CCn1nc(C)c(C(=O)N2CCCCCc3ccccc32)n1	CCn1nc(C)c(C(=O)N2CCCCCc3ccccc32)n1	Z2222255547	['Z2222255547', '1-(2-ethyl-5-methyl-2H-1,2,3-triazole-4-carbonyl)-1,2,3,4,5,6-hexahydro-1-benzazocine', 'Z2222255547', '1-(2-ethyl-5-methyl-2H-1,2,3-triazole-4-carbonyl)-1,2,3,4,5,6-hexahydro-1-benzazocine', None]	298.179361	2.4348800000000006	positive	enamdisc	pluskal_enamine_5007_J16_id
NRUGDPCXBJAZPA-UHFFFAOYSA-N	NRUGDPCXBJAZPA	CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1	CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1	Z818988764	['Z818988764', '5-cyclopropyl-N-[3-(methylcarbamoyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide', 'Z818988764', '5-cyclopropyl-N-[3-(methylcarbamoyl)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide', None]	361.142641	2.906140000000001	both	enamdisc	pluskal_enamine_5007_J17_id
OHMDKWRWKHPVAI-UHFFFAOYSA-N	OHMDKWRWKHPVAI	Cc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C	Cc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C	304687-54-5	"['304687-54-5'
 'N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-nitrobenzene-1-sulfonamide'
 'N-(1,5-DIMETHYL-3-OXO-2-PH-2,3-DIHYDRO-1H-PYRAZOL-4-YL)2-NITROBENZENESULFONAMIDE'
 'Oprea1_306917' 'Oprea1_847407' 'AKOS002700418'
 'N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-nitrobenzenesulfonamide'
 'EU-0018214' 'Z45612762']"	388.084141	1.97936	positive	enamdisc	pluskal_enamine_5007_J17_id
WPTPUPGXMPKMND-UHFFFAOYSA-N	WPTPUPGXMPKMND	CC(C)CC1CN(C)CCN1C(=O)CCc1n[nH]nc1	CC(C)CC1CN(C)CCN1C(=O)CCc1n[nH]nc1	AKOS034099902	['AKOS034099902', 'Z2963414467', '1-[4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(2H-triazol-4-yl)propan-1-one', '1-[4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1H-1,2,3-triazol-4-yl)propan-1-one', 'AKOS034099902', '1-[4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1H-1,2,3-triazol-4-yl)propan-1-one', None]	279.20591	0.8712899999999997	both	enamdisc	pluskal_enamine_5007_J17_id
NEHHAWCWQYRHLW-UHFFFAOYSA-N	NEHHAWCWQYRHLW	COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1	COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1	N-(5-{bicyclo[2.2.1]heptan-2-yl}-1H-pyrazol-3-yl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carboxamide	['N-(5-{bicyclo[2.2.1]heptan-2-yl}-1H-pyrazol-3-yl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carboxamide']	328.153541	2.209949999999999	both	enamdisc	pluskal_enamine_5007_J17_id
PYGRIXRJBYYSDW-UHFFFAOYSA-N	PYGRIXRJBYYSDW	Cn1nnc2c1ccc(C(=O)NC1CC(=O)N(C3CCCCC3)C1)c2	Cn1nnc2c1ccc(C(=O)NC1CC(=O)N(C3CCCCC3)C1)c2	Z1443288444	['Z1443288444', 'N-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide', 'Z1443288444', 'N-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide', None]	341.185175	1.1485699999999992	both	enamdisc	pluskal_enamine_5007_J17_id
WBFAVGUESWCDPL-UHFFFAOYSA-N	WBFAVGUESWCDPL	CCC1(CC)C(NC(=O)C(N)C2CCOCC2)CC1OC	CCC1(CC)C(NC(=O)C(N)C2CCOCC2)CC1OC	Z2438941156	['Z2438941156', '2-amino-N-(2,2-diethyl-3-methoxycyclobutyl)-2-(oxan-4-yl)acetamide', 'Z2438941156', '2-amino-N-(2,2-diethyl-3-methoxycyclobutyl)-2-(oxan-4-yl)acetamide', None]	298.225643	1.4502	positive	enamdisc	pluskal_enamine_5007_J17_id
VIIFAORUWPTDHF-UHFFFAOYSA-N	VIIFAORUWPTDHF	Cc1c(C(=O)N2CCCC(CCC(=O)O)C2)c2ccccc2[nH]1	Cc1c(C(=O)N2CCCC(CCC(=O)O)C2)c2ccccc2[nH]1	AKOS026183219	['AKOS026183219', 'Z852069578', '3-[1-(2-methyl-1H-indole-3-carbonyl)piperidin-3-yl]propanoic acid', 'AKOS026183219', '3-[1-(2-methyl-1H-indole-3-carbonyl)piperidin-3-yl]propanoic acid', None]	314.163043	2.6554800000000007	both	enamdisc	pluskal_enamine_5007_J17_id
YHLYFNIMTSZPKO-UHFFFAOYSA-N	YHLYFNIMTSZPKO	Cc1nc(CNC(=O)N2CCCC(C)(O)C2)no1	Cc1nc(CNC(=O)N2CCCC(C)(O)C2)no1	Z1556379254	['Z1556379254', '3-hydroxy-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide', 'Z1556379254', '3-hydroxy-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide', None]	254.13789	0.325	positive	enamdisc	pluskal_enamine_5007_J17_id
SEVUGCJUJKZWNL-UHFFFAOYSA-N	SEVUGCJUJKZWNL	CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1	CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1	Z614806260	['Z614806260', 'N-(3-cyanobenzenesulfonyl)-4-methylpentanamide', 'Z614806260', 'N-(3-cyanobenzenesulfonyl)-4-methylpentanamide', None]	280.088163	1.6366600000000002	negative	enamdisc	pluskal_enamine_5007_J18_id
UEHXOGWGTWXDNF-UHFFFAOYSA-N	UEHXOGWGTWXDNF	CN1CCN(C(=O)CC2(C(=O)O)CCCC2)CC1	CN1CCN(C(=O)CC2(C(=O)O)CCCC2)CC1	1011416-20-8	"['1011416-20-8'
 '1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)cyclopentanecarboxylic acid'
 '1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid'
 '1-(2-(4-Methylpiperazin-1-yl)-2-oxoethyl)cyclopentane-1-carboxylic acid'
 'AKOS000272935' 'VS-02743' 'CS-0301020']"	254.163043	0.7954999999999994	positive	enamdisc	pluskal_enamine_5007_J18_id
KEQLNGIVRLMOPN-UHFFFAOYSA-N	KEQLNGIVRLMOPN	N#Cc1c(C(F)(F)F)ncc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c1	N#Cc1c(C(F)(F)F)ncc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c1	Z2218232544	['Z2218232544', '5-cyano-N-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)pyridine-3-carboxamide', 'Z2218232544', '5-cyano-N-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)pyridine-3-carboxamide', None]	388.11471	2.7473300000000007	both	enamdisc	pluskal_enamine_5007_J18_id
ASMHQTQWVLOBSP-UHFFFAOYSA-N	ASMHQTQWVLOBSP	CCOc1ccc(Oc2ccc(NC(=O)C(C)CN)cc2)cc1	CCOc1ccc(Oc2ccc(NC(=O)C(C)CN)cc2)cc1	Z2391180627	['Z2391180627', '3-amino-N-[4-(4-ethoxyphenoxy)phenyl]-2-methylpropanamide', 'Z2391180627', '3-amino-N-[4-(4-ethoxyphenoxy)phenyl]-2-methylpropanamide', None]	314.163043	1.6430599999999995	positive	enamdisc	pluskal_enamine_5007_J18_id
NOQODYCOOAXFNN-UHFFFAOYSA-N	NOQODYCOOAXFNN	O=C(NC1CCC(O)CC1)N1CCn2c(nnc2-c2ccccc2)C1	O=C(NC1CCC(O)CC1)N1CCn2c(nnc2-c2ccccc2)C1	Z1507422227	['Z1507422227', 'N-(4-hydroxycyclohexyl)-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', '3-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', 'Z1507422227', '3-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', None]	341.185175	1.3390699999999995	both	enamdisc	pluskal_enamine_5007_J18_id
GDNVITBDPOZFJP-UHFFFAOYSA-N	GDNVITBDPOZFJP	FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1	FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1	Z2992209308	['Z2992209308', '3-(4H-1,2,4-triazol-3-yl)-5-{[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]methyl}-1,2,4-oxadiazole', 'Z2992209308', '3-(4H-1,2,4-triazol-3-yl)-5-{[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]methyl}-1,2,4-oxadiazole', None]	299.074243	0.7148599999999996	both	enamdisc	pluskal_enamine_5007_J18_id
VVGMBMRBBAFMDV-UHFFFAOYSA-N	VVGMBMRBBAFMDV	COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1	COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1	AKOS033690957	['AKOS033690957', 'Z1956090430', '1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylic acid', '1-[5-(4-fluorophenyl)-1H-pyrazole-3-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylic acid', 'AKOS033690957', '1-[5-(4-fluorophenyl)-1H-pyrazole-3-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylic acid', None]	361.143784	1.73447	both	enamdisc	pluskal_enamine_5007_J18_id
XKAVGEDGXQDUKO-UHFFFAOYSA-N	XKAVGEDGXQDUKO	Cc1nn(CC(=O)NC(CC(C)C)C(=O)N(C)C)c(C)c1Cl	Cc1nn(CC(=O)NC(CC(C)C)C(=O)N(C)C)c(C)c1Cl	Z751129102	['Z751129102', '2-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-N,N,4-trimethylpentanamide', 'Z751129102', '2-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-N,N,4-trimethylpentanamide', None]	328.166604	1.6630199999999995	positive	enamdisc	pluskal_enamine_5007_J18_id
VWOKKWJGTKRZFE-UHFFFAOYSA-N	VWOKKWJGTKRZFE	CN(C)C(CNS(=O)(=O)c1cc(C(=O)O)cc2c1CCC2)c1ccccc1	CN(C)C(CNS(=O)(=O)c1cc(C(=O)O)cc2c1CCC2)c1ccccc1	AKOS026949518	['AKOS026949518', 'Z740225630', '7-{[2-(dimethylamino)-2-phenylethyl]sulfamoyl}-2,3-dihydro-1H-indene-5-carboxylic acid', 'AKOS026949518', '7-{[2-(dimethylamino)-2-phenylethyl]sulfamoyl}-2,3-dihydro-1H-indene-5-carboxylic acid', None]	388.145678	2.12785	both	enamdisc	pluskal_enamine_5007_J19_id
SQABAJVGOHFPOK-UHFFFAOYSA-N	SQABAJVGOHFPOK	COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1	COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1	Z3101507282	['Z3101507282', '1-amino-4-methoxy-N-{[1-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide', 'Z3101507282', '1-amino-4-methoxy-N-{[1-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide', None]	328.189926	1.2626599999999994	positive	enamdisc	pluskal_enamine_5007_J19_id
PJDIEEPGQCQGGT-UHFFFAOYSA-N	PJDIEEPGQCQGGT	CCc1c(CC)nc2cc(C(=O)NC3CCC(CO)CC3)ccc2n1	CCc1c(CC)nc2cc(C(=O)NC3CCC(CO)CC3)ccc2n1	2,3-diethyl-N-[(1s,4s)-4-(hydroxymethyl)cyclohexyl]quinoxaline-6-carboxamide	['2,3-diethyl-N-[(1s,4s)-4-(hydroxymethyl)cyclohexyl]quinoxaline-6-carboxamide']	341.210327	2.4429500000000006	positive	enamdisc	pluskal_enamine_5007_J19_id
RVPFXVZBGPTHSM-UHFFFAOYSA-N	RVPFXVZBGPTHSM	C=CCN(C)S(=O)(=O)c1cccc(C(=O)O)c1	C=CCN(C)S(=O)(=O)c1cccc(C(=O)O)c1	3-[methyl(prop-2-en-1-yl)sulfamoyl]benzoic acid	"['3-[methyl(prop-2-en-1-yl)sulfamoyl]benzoic acid' '1225764-58-8'
 '3-[methyl(prop-2-enyl)sulfamoyl]benzoic acid'
 '3-(N-Allyl-N-methylsulfamoyl)benzoic acid' 'starbld0035564' 'AZB76458'
 'AKOS017554289' 'G46493' 'EN300-6477330' 'Z1513805956']"	255.056529	1.02858	negative	enamdisc	pluskal_enamine_5007_J19_id
QSYJJORVHOWLRG-UHFFFAOYSA-N	QSYJJORVHOWLRG	O=C(O)c1ccc(S(=O)(=O)NCC2CCOCC2)cc1	O=C(O)c1ccc(S(=O)(=O)NCC2CCOCC2)cc1	AKOS013022963	['AKOS013022963', 'Z1147503835', '4-{[(oxan-4-yl)methyl]sulfamoyl}benzoic acid', 'AKOS013022963', '4-{[(oxan-4-yl)methyl]sulfamoyl}benzoic acid', None]	299.082744	0.9269799999999996	negative	enamdisc	pluskal_enamine_5007_J19_id
XULLFBVQRGWLTM-UHFFFAOYSA-N	XULLFBVQRGWLTM	CC(C)NC(=O)c1c(NC(=O)C2CC2)cc(Cl)cc1	CC(C)NC(=O)c1c(NC(=O)C2CC2)cc(Cl)cc1	4-chloro-2-cyclopropaneamido-N-(propan-2-yl)benzamide	['4-chloro-2-cyclopropaneamido-N-(propan-2-yl)benzamide']	280.097855	2.39138	both	enamdisc	pluskal_enamine_5007_J19_id
ADDBSLUMEBSRSH-UHFFFAOYSA-N	ADDBSLUMEBSRSH	COCc1nc(N2CC(C)(C)C2c2cnccc2)cc(OC)n1	COCc1nc(N2CC(C)(C)C2c2cnccc2)cc(OC)n1	Z2199688987	['Z2199688987', '4-[3,3-dimethyl-2-(pyridin-3-yl)azetidin-1-yl]-6-methoxy-2-(methoxymethyl)pyrimidine', 'Z2199688987', '4-[3,3-dimethyl-2-(pyridin-3-yl)azetidin-1-yl]-6-methoxy-2-(methoxymethyl)pyrimidine', None]	314.174276	1.66166	positive	enamdisc	pluskal_enamine_5007_J19_id
XETJLGJHIRTONW-UKRRQHHQSA-N	XETJLGJHIRTONW	CC(=O)N1CC(O)CC1C(=O)Nc1c(C)n(Cc2ccccc2F)nn1	CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1c(C)n(Cc2ccccc2F)nn1	(2R,4R)-1-acetyl-N-{1-[(2-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}-4-hydroxypyrrolidine-2-carboxamide	['(2R,4R)-1-acetyl-N-{1-[(2-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}-4-hydroxypyrrolidine-2-carboxamide']	361.155018	0.2040899999999994	both	enamdisc	pluskal_enamine_5007_J19_id
YJBXSQCYUKUBSV-UHFFFAOYSA-N	YJBXSQCYUKUBSV	O=C(NCC1(O)CCCCCC1)Nc1cc2c(cc1)nc(N1CCOCC1)o2	O=C(NCC1(O)CCCCCC1)Nc1cc2c(cc1)nc(N1CCOCC1)o2	1-[(1-hydroxycycloheptyl)methyl]-3-[2-(morpholin-4-yl)-1,3-benzoxazol-6-yl]urea	['1-[(1-hydroxycycloheptyl)methyl]-3-[2-(morpholin-4-yl)-1,3-benzoxazol-6-yl]urea']	388.211055	1.6815599999999995	both	enamdisc	pluskal_enamine_5007_J20_id
DWSZZQDGAFDNJH-UHFFFAOYSA-N	DWSZZQDGAFDNJH	O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1	O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1	Z2103107366	['Z2103107366', '1-{6-oxaspiro[4.5]decan-9-yl}-3-({pyrazolo[1,5-a]pyridin-3-yl}methyl)urea', 'Z2103107366', '1-{6-oxaspiro[4.5]decan-9-yl}-3-({pyrazolo[1,5-a]pyridin-3-yl}methyl)urea', None]	328.189926	2.35638	both	enamdisc	pluskal_enamine_5007_J20_id
JRXCPSJQWBENSA-UHFFFAOYSA-N	JRXCPSJQWBENSA	Cc1cc(C)c(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1	Cc1cc(C)c(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1	AKOS013842248	['AKOS013842248', 'Z1233242037', 'N,2,4-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide', 'N,2,4-trimethyl-N-[(4H-1,2,4-triazol-3-yl)methyl]benzene-1-sulfonamide', 'AKOS013842248', 'N,2,4-trimethyl-N-[(4H-1,2,4-triazol-3-yl)methyl]benzene-1-sulfonamide', None]	280.099397	0.9700999999999996	both	enamdisc	pluskal_enamine_5007_J20_id
PNORSTYFYAATJQ-UHFFFAOYSA-N	PNORSTYFYAATJQ	CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1	CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1	AKOS008801163	['AKOS008801163', 'Z750851008', 'N-(1H-benzimidazol-2-yl)-1-butanoylpiperidine-2-carboxamide', 'N-(1H-1,3-benzodiazol-2-yl)-1-butanoylpiperidine-2-carboxamide', 'AKOS008801163', 'N-(1H-1,3-benzodiazol-2-yl)-1-butanoylpiperidine-2-carboxamide', None]	314.174276	1.87357	both	enamdisc	pluskal_enamine_5007_J20_id
WJJGHWSFYJMBGP-UHFFFAOYSA-N	WJJGHWSFYJMBGP	O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1	O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1	Z1988318289	['Z1988318289', '2-[3-(2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)furan-2-yl]acetic acid', 'Z1988318289', '2-[3-(2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)furan-2-yl]acetic acid', None]	299.115758	1.92886	positive	enamdisc	pluskal_enamine_5007_J20_id
IOWOAWZMDPTPSU-UHFFFAOYSA-N	IOWOAWZMDPTPSU	Cc1ccccc1C1(C(=O)N2CCCC(N3CCNC3=O)C2)CCC1	Cc1ccccc1C1(C(=O)N2CCCC(N3CCNC3=O)C2)CCC1	Z1824478980	['Z1824478980', '1-{1-[1-(2-methylphenyl)cyclobutanecarbonyl]piperidin-3-yl}imidazolidin-2-one', 'Z1824478980', '1-{1-[1-(2-methylphenyl)cyclobutanecarbonyl]piperidin-3-yl}imidazolidin-2-one', None]	341.210327	2.3235	positive	enamdisc	pluskal_enamine_5007_J20_id
HDXAXXFKBJNZPN-UHFFFAOYSA-N	HDXAXXFKBJNZPN	CS(=O)(=O)N1CC(CC(=O)O)c2ccccc21	CS(=O)(=O)N1CC(CC(=O)O)c2ccccc21	AKOS017541140	['AKOS017541140', '2-(1-methanesulfonyl-2,3-dihydro-1H-indol-3-yl)acetic acid', 'AKOS017541140', '2-(1-methanesulfonyl-2,3-dihydro-1H-indol-3-yl)acetic acid', None]	255.056529	0.5891799999999998	negative	enamdisc	pluskal_enamine_5007_J20_id
IPHXKOJIDIYQCA-UHFFFAOYSA-N	IPHXKOJIDIYQCA	O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(F)cc(F)c1	O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(F)cc(F)c1	Z2143078031	['Z2143078031', 'N-{2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-3,5-difluorobenzamide', 'Z2143078031', 'N-{2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-3,5-difluorobenzamide', None]	362.074595	2.8863600000000007	both	enamdisc	pluskal_enamine_5007_J20_id
ABSZDLFPZYSNMZ-UHFFFAOYSA-N	ABSZDLFPZYSNMZ	Cc1c(F)ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	Cc1c(F)ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	4-fluoro-3-methyl-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide	['4-fluoro-3-methyl-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide']	362.110042	2.5728800000000005	both	enamdisc	pluskal_enamine_5007_J21_id
AMRZWVHWGPGWLA-CZVYVAOFSA-N	AMRZWVHWGPGWLA	CC(c1nc(C(C)(C)C)no1)N1CC(CN)C(c2ccccc2)C1	CC(c1nc(C(C)(C)C)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1	Z3364318825	['Z3364318825', '1-[(3R,4R)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine', 'Z3364318825', '1-[(3R,4R)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine', None]	328.226312	2.938270000000001	positive	enamdisc	pluskal_enamine_5007_J21_id
WCTOCHMQEXSMHW-UHFFFAOYSA-N	WCTOCHMQEXSMHW	O=c1c2cc(F)c(F)cc2ncn1CC1(O)CCCC1	O=c1c2cc(F)c(F)cc2ncn1CC1(O)CCCC1	6,7-difluoro-3-[(1-hydroxycyclopentyl)methyl]-3,4-dihydroquinazolin-4-one	['6,7-difluoro-3-[(1-hydroxycyclopentyl)methyl]-3,4-dihydroquinazolin-4-one']	280.102334	2.45127	positive	enamdisc	pluskal_enamine_5007_J21_id
QABQLDMYSFXIAI-UHFFFAOYSA-N	QABQLDMYSFXIAI	CCOc1ccc(S(=O)(=O)NC(=O)CC(C)(C)C)cc1	CCOc1ccc(S(=O)(=O)NC(=O)CC(C)(C)C)cc1	Z442215848	['Z442215848', 'N-(4-ethoxybenzenesulfonyl)-3,3-dimethylbutanamide', 'Z442215848', 'N-(4-ethoxybenzenesulfonyl)-3,3-dimethylbutanamide', None]	299.119129	1.7559799999999994	both	enamdisc	pluskal_enamine_5007_J21_id
AWLHCNUZEWBXSA-UHFFFAOYSA-N	AWLHCNUZEWBXSA	OC(COc1ccccc1F)CN1CCCC(c2nnc3CCCCCn32)C1	OC(COc1ccccc1F)CN1CCCC(c2nnc3CCCCCn32)C1	Z643973914	['Z643973914', '1-(2-fluorophenoxy)-3-(3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-2-ol', 'Z643973914', '1-(2-fluorophenoxy)-3-(3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-2-ol', None]	388.227454	2.19107	both	enamdisc	pluskal_enamine_5007_J21_id
SVHKLRWQMXKWTN-UHFFFAOYSA-N	SVHKLRWQMXKWTN	Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1	Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1	Z737692790	['Z737692790', '3-(6-methylquinoline-8-sulfonamido)benzoic acid', 'Z737692790', '3-(6-methylquinoline-8-sulfonamido)benzoic acid', None]	342.067428	2.01576	both	enamdisc	pluskal_enamine_5007_J21_id
UHUYOASPDOVSGE-UHFFFAOYSA-N	UHUYOASPDOVSGE	CCOc1c(O)c(Cl)cc(C(=O)NC2CC2)c1	CCOc1c(O)c(Cl)cc(C(=O)NC2CC2)c1	3-chloro-N-cyclopropyl-5-ethoxy-4-hydroxybenzamide	['3-chloro-N-cyclopropyl-5-ethoxy-4-hydroxybenzamide']	255.066221	1.35697	both	enamdisc	pluskal_enamine_5007_J21_id
BRYONYBZEIFKMN-UHFFFAOYSA-N	BRYONYBZEIFKMN	COCc1cc(NC(=O)N2CCCCC2c2ccn[nH]2)ccc1	COCc1cc(NC(=O)N2CCCCC2c2ccn[nH]2)ccc1	N-[3-(methoxymethyl)phenyl]-2-(1H-pyrazol-3-yl)piperidine-1-carboxamide	['N-[3-(methoxymethyl)phenyl]-2-(1H-pyrazol-3-yl)piperidine-1-carboxamide']	314.174276	2.825170000000001	both	enamdisc	pluskal_enamine_5007_J21_id
PRHMEDNTDOZLIW-UHFFFAOYSA-N	PRHMEDNTDOZLIW	CC(=O)N1CC2(C1)C(C(=O)N1CCc3ccccc3C1)CCS2(=O)=O	CC(=O)N1CC2(C1)C(C(=O)N1CCc3ccccc3C1)CCS2(=O)=O	Z3414205316	['Z3414205316', '2-acetyl-8-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5lambda6-thia-2-azaspiro[3.4]octane-5,5-dione', 'Z3414205316', '2-acetyl-8-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5lambda6-thia-2-azaspiro[3.4]octane-5,5-dione', None]	362.130028	0.4974799999999992	both	enamdisc	pluskal_enamine_5007_J22_id
YIOQQGOQYAUENR-UHFFFAOYSA-N	YIOQQGOQYAUENR	c1ccc(OC2CC2)c(Cn2cc(CN3CCOCC3)nn2)c1	c1ccc(OC2CC2)c(Cn2cc(CN3CCOCC3)nn2)c1	AKOS034051763	['AKOS034051763', 'Z2846784490', '4-[[1-[(2-Cyclopropyloxyphenyl)methyl]triazol-4-yl]methyl]morpholine', '4-({1-[(2-cyclopropoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)morpholine', 'AKOS034051763', '4-({1-[(2-cyclopropoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)morpholine', None]	314.174276	1.1279699999999997	positive	enamdisc	pluskal_enamine_5007_J22_id
OVLAAVKNGKIPRA-HGOJYGERSA-N	OVLAAVKNGKIPRA	CC1OCCC1NC(=O)NC1CC(c2cc(Cl)c(Cl)cc2)C1	C[C@H]1OCC[C@H]1NC(=O)NC1CC(c2cc(Cl)c(Cl)cc2)C1	AKOS031900892	['AKOS031900892', '1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1r,3r)-3-(3,4-dichlorophenyl)cyclobutyl]urea', 'AKOS031900892', '1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1r,3r)-3-(3,4-dichlorophenyl)cyclobutyl]urea', None]	342.090183	3.661290000000002	both	enamdisc	pluskal_enamine_5007_J22_id
BTYBIJYFDWWGQO-UHFFFAOYSA-N	BTYBIJYFDWWGQO	Cc1nn(C)c(C)c1C(C)C(=O)N1CCS(=O)(=O)CC1	Cc1nn(C)c(C)c1C(C)C(=O)N1CCS(=O)(=O)CC1	Z1082621728	['Z1082621728', '4-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1lambda6-thiomorpholine-1,1-dione', 'Z1082621728', '4-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1lambda6-thiomorpholine-1,1-dione', None]	299.130363	0.2333100000000005	positive	enamdisc	pluskal_enamine_5007_J22_id
BBPSZWZOEXAMGN-QWRGUYRKSA-N	BBPSZWZOEXAMGN	COc1cc(Br)cc(C(=O)N2CC(O)CC2CO)c1	COc1cc(Br)cc(C(=O)N2C[C@@H](O)C[C@H]2CO)c1	Z2958564298	['Z2958564298', '(3S,5S)-1-(3-bromo-5-methoxybenzoyl)-5-(hydroxymethyl)pyrrolidin-3-ol', 'Z2958564298', '(3S,5S)-1-(3-bromo-5-methoxybenzoyl)-5-(hydroxymethyl)pyrrolidin-3-ol', None]	329.02627	0.5082800000000001	negative	enamdisc	pluskal_enamine_5007_J22_id
YAGWRLOGRUMRSX-UHFFFAOYSA-N	YAGWRLOGRUMRSX	Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1	Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1	AKOS026489423	['AKOS026489423', 'Z1947425293', '3-[(4-chloro-2-methylphenyl)formamido]butanoic acid', 'AKOS026489423', '3-[(4-chloro-2-methylphenyl)formamido]butanoic acid', None]	255.066221	2.132	both	enamdisc	pluskal_enamine_5007_J22_id
HOJZUWVUVKPLJU-UHFFFAOYSA-N	HOJZUWVUVKPLJU	Cc1noc(-c2c(NC3CCC(F)(F)C3)nccc2)n1	Cc1noc(-c2c(NC3CCC(F)(F)C3)nccc2)n1	Z1432092978	['Z1432092978', 'N-(3,3-difluorocyclopentyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine', 'Z1432092978', 'N-(3,3-difluorocyclopentyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine', None]	280.113568	2.22438	positive	enamdisc	pluskal_enamine_5007_J22_id
PKNXYOLNIMWHTF-UHFFFAOYSA-N	PKNXYOLNIMWHTF	COCc1nc2c(ccc(NC3CCN(c4cc(Cl)c(F)cc4)C3=O)c2)o1	COCc1nc2c(ccc(NC3CCN(c4cc(Cl)c(F)cc4)C3=O)c2)o1	Z1606881235	['Z1606881235', '1-(3-chloro-4-fluorophenyl)-3-{[2-(methoxymethyl)-1,3-benzoxazol-5-yl]amino}pyrrolidin-2-one', 'Z1606881235', '1-(3-chloro-4-fluorophenyl)-3-{[2-(methoxymethyl)-1,3-benzoxazol-5-yl]amino}pyrrolidin-2-one', None]	389.094247	2.7397500000000017	positive	enamdisc	pluskal_enamine_5007_J22_id
WRXWEKNZIZKWQY-LBPRGKRZSA-N	WRXWEKNZIZKWQY	CCn1nncc1C(=O)N1Cc2ccccc2CC1C(N)=O	CCn1nncc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O	Z2217698005	['Z2217698005', '(3S)-2-(1-ethyl-1H-1,2,3-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'Z2217698005', '(3S)-2-(1-ethyl-1H-1,2,3-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	299.138225	0.1862700000000002	both	enamdisc	pluskal_enamine_5007_K3_id
CEMWCSRZYRRHSQ-JQWIXIFHSA-N	CEMWCSRZYRRHSQ	CC(C)NC(=O)CN1CC2C(C(F)(F)F)(CCCS2(=O)=O)C1	CC(C)NC(=O)CN1C[C@H]2[C@](C(F)(F)F)(CCCS2(=O)=O)C1	rac-2-[(4aR,7aR)-1,1-dioxo-4a-(trifluoromethyl)-octahydro-1lambda6-thiopyrano[2,3-c]pyrrol-6-yl]-N-(propan-2-yl)acetamide	['rac-2-[(4aR,7aR)-1,1-dioxo-4a-(trifluoromethyl)-octahydro-1lambda6-thiopyrano[2,3-c]pyrrol-6-yl]-N-(propan-2-yl)acetamide']	342.122498	0.9524999999999996	both	enamdisc	pluskal_enamine_5007_K3_id
UFDRXYOAWGGLAX-UHFFFAOYSA-N	UFDRXYOAWGGLAX	Cn1c(C(=O)N2CCCC(C(=O)N3CCOCC3)C2)c(Cl)c2ccccc21	Cn1c(C(=O)N2CCCC(C(=O)N3CCOCC3)C2)c(Cl)c2ccccc21	Z743822696	['Z743822696', '3-chloro-1-methyl-2-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1H-indole', 'Z743822696', '3-chloro-1-methyl-2-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1H-indole', None]	389.150619	2.05957	both	enamdisc	pluskal_enamine_5007_K3_id
KFJKDCWNJZWBBL-UHFFFAOYSA-N	KFJKDCWNJZWBBL	COc1cccc(C2CCCN2C(=O)NCc2cn(C)nc2)c1	COc1cccc(C2CCCN2C(=O)NCc2cn(C)nc2)c1	Z807898368	['Z807898368', '2-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide', '2-(3-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carboxamide', 'Z807898368', '2-(3-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carboxamide', None]	314.174276	1.90357	positive	enamdisc	pluskal_enamine_5007_K3_id
IJHMDYSVMHWADM-UHFFFAOYSA-N	IJHMDYSVMHWADM	Cc1c(S(C)(=O)=O)cc(C(=O)N2CCCCC2CC(=O)O)o1	Cc1c(S(C)(=O)=O)cc(C(=O)N2CCCCC2CC(=O)O)o1	Z2755378385	['Z2755378385', '2-[1-(4-methanesulfonyl-5-methylfuran-2-carbonyl)piperidin-2-yl]acetic acid', 'Z2755378385', '2-[1-(4-methanesulfonyl-5-methylfuran-2-carbonyl)piperidin-2-yl]acetic acid', None]	329.093308	1.2434900000000002	both	enamdisc	pluskal_enamine_5007_K3_id
WRZZILUEYRUFGQ-UHFFFAOYSA-N	WRZZILUEYRUFGQ	Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12	Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12	Z1553043468	['Z1553043468', 'N-{[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl}-3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', 'Z1553043468', 'N-{[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl}-3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', None]	362.130967	2.625290000000001	both	enamdisc	pluskal_enamine_5007_K3_id
AUCBHNDZLRKYKP-UHFFFAOYSA-N	AUCBHNDZLRKYKP	O=C(NCc1cc2c(cc1)nccc2)NCC1CC1	O=C(NCc1cc2c(cc1)nccc2)NCC1CC1	Z1941138502	['Z1941138502', '3-(cyclopropylmethyl)-1-[(quinolin-6-yl)methyl]urea', 'Z1941138502', '3-(cyclopropylmethyl)-1-[(quinolin-6-yl)methyl]urea', None]	255.137162	1.96087	positive	enamdisc	pluskal_enamine_5007_K3_id
LHKWAIJWYBYJLN-UHFFFAOYSA-N	LHKWAIJWYBYJLN	COc1cc2c(cc1)CCN(c1c3cc[nH]c3ncn1)C2	COc1cc2c(cc1)CCN(c1c3cc[nH]c3ncn1)C2	Z1039082264	['Z1039082264', '7-methoxy-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline', 'Z1039082264', '7-methoxy-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline', None]	280.132411	1.14834	missing	enamdisc	pluskal_enamine_5007_K3_id
FBZJPLHUQKEGIX-UHFFFAOYSA-N	FBZJPLHUQKEGIX	COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1	COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1	Z2017538189	['Z2017538189', '1-(2,2-dimethyloxan-4-yl)-3-(2-methoxypyrimidin-4-yl)urea', 'Z2017538189', '1-(2,2-dimethyloxan-4-yl)-3-(2-methoxypyrimidin-4-yl)urea', None]	280.153541	0.7212799999999997	both	enamdisc	pluskal_enamine_5007_K4_id
CKODCNXXBYDKRZ-UHFFFAOYSA-N	CKODCNXXBYDKRZ	Cc1noc(-c2cnc(N3CCN(C4CC4)C(=O)C3)cc2)n1	Cc1noc(-c2cnc(N3CCN(C4CC4)C(=O)C3)cc2)n1	Z1333195509	['Z1333195509', '1-cyclopropyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-2-one', 'Z1333195509', '1-cyclopropyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-2-one', None]	299.138225	0.4356799999999996	positive	enamdisc	pluskal_enamine_5007_K4_id
RVMLQYZLVGZBCX-UHFFFAOYSA-N	RVMLQYZLVGZBCX	CNC(=O)NCC(=O)N1CCC2(CCOCC2)C1	CNC(=O)NCC(=O)N1CCC2(CCOCC2)C1	Z1536937264	['Z1536937264', '3-methyl-1-(2-{8-oxa-2-azaspiro[4.5]decan-2-yl}-2-oxoethyl)urea', 'Z1536937264', '3-methyl-1-(2-{8-oxa-2-azaspiro[4.5]decan-2-yl}-2-oxoethyl)urea', None]	255.158292	-0.0555000000000003	both	enamdisc	pluskal_enamine_5007_K4_id
VTRWDFVPVWFGKB-UHFFFAOYSA-N	VTRWDFVPVWFGKB	O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1	O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1	Z1655159922	['Z1655159922', 'N-[(3-fluorophenyl)methanesulfonyl]-3-(oxan-3-yl)propanamide', 'Z1655159922', 'N-[(3-fluorophenyl)methanesulfonyl]-3-(oxan-3-yl)propanamide', None]	329.109707	1.9237900000000003	negative	enamdisc	pluskal_enamine_5007_K4_id
KLUJPZJSQSQEPS-UHFFFAOYSA-N	KLUJPZJSQSQEPS	NC(=O)N1CCc2c1ccc(NC(=O)c1ccccc1Cn1cncn1)c2	NC(=O)N1CCc2c1ccc(NC(=O)c1ccccc1Cn1cncn1)c2	AKOS033384964	['AKOS033384964', 'Z1507819860', '5-{2-[(1H-1,2,4-triazol-1-yl)methyl]benzamido}-2,3-dihydro-1H-indole-1-carboxamide', 'AKOS033384964', '5-{2-[(1H-1,2,4-triazol-1-yl)methyl]benzamido}-2,3-dihydro-1H-indole-1-carboxamide', None]	362.149124	1.0945499999999992	both	enamdisc	pluskal_enamine_5007_K4_id
JPYMYMCOKFACNT-UHFFFAOYSA-N	JPYMYMCOKFACNT	Cc1noc(CNC(=O)N2CCCCC2Cc2ccccc2)n1	Cc1noc(CNC(=O)N2CCCCC2Cc2ccccc2)n1	AKOS033010731	['AKOS033010731', 'Z1055988544', '2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide', 'AKOS033010731', '2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide', None]	314.174276	2.520690000000001	positive	enamdisc	pluskal_enamine_5007_K4_id
HHGJSOPHLAIROV-UHFFFAOYSA-N	HHGJSOPHLAIROV	COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1	COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1	3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid	['3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid', 'AKOS003591237', 'Z425874426', '3-[4-(2-methoxy-5-methylbenzenesulfonyl)piperazin-1-yl]propanoic acid', '3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid', '3-[4-(2-methoxy-5-methylbenzenesulfonyl)piperazin-1-yl]propanoic acid', None]	342.124943	0.1594900000000016	both	enamdisc	pluskal_enamine_5007_K4_id
BVAFWONDIFKYLM-UHFFFAOYSA-N	BVAFWONDIFKYLM	CN(C)c1ccc(C2(C(=O)N3CCCC(c4nnc5ccccn45)C3)CC2)cc1	CN(C)c1ccc(C2(C(=O)N3CCCC(c4nnc5ccccn45)C3)CC2)cc1	Z2217872047	['Z2217872047', 'N,N-dimethyl-4-[1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)cyclopropyl]aniline', 'Z2217872047', 'N,N-dimethyl-4-[1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)cyclopropyl]aniline', None]	389.22156	2.52886	positive	enamdisc	pluskal_enamine_5007_K4_id
RKPVWOPGYMZYNG-OCAPTIKFSA-N	RKPVWOPGYMZYNG	NC(=O)N1CC2Oc3c(F)ccc(F)c3OC2C1	NC(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1	1942416-88-7	"['1942416-88-7' 'EN300-7536762' 'Z2380897050'
 '(3As,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole-2-carboxamide'
 '(3R,7S)-10,13-difluoro-2,8-dioxa-5-azatricyclo[7.4.0.0,3,7]trideca-1(13),9,11-triene-5-carboxamide']"	256.065949	-0.0573200000000002	positive	enamdisc	pluskal_enamine_5007_K5_id
JHTFMDKADVNHNH-UHFFFAOYSA-N	JHTFMDKADVNHNH	CC(C)NC(=O)CNC1CCCOc2c1cc(F)cc2	CC(C)NC(=O)CNC1CCCOc2c1cc(F)cc2	Z1437146211	['Z1437146211', '2-[(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(propan-2-yl)acetamide', 'Z1437146211', '2-[(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-(propan-2-yl)acetamide', None]	280.158706	1.63648	positive	enamdisc	pluskal_enamine_5007_K5_id
ZECFTVWQBZIZIF-UHFFFAOYSA-N	ZECFTVWQBZIZIF	Cc1cc(NC(=O)NCc2cc(F)c(F)cc2)nn1-c1ccccc1	Cc1cc(NC(=O)NCc2cc(F)c(F)cc2)nn1-c1ccccc1	Z1581011418	['Z1581011418', '1-[(3,4-difluorophenyl)methyl]-3-(5-methyl-1-phenyl-1H-pyrazol-3-yl)urea', 'Z1581011418', '1-[(3,4-difluorophenyl)methyl]-3-(5-methyl-1-phenyl-1H-pyrazol-3-yl)urea', None]	342.129218	3.1005800000000017	both	enamdisc	pluskal_enamine_5007_K5_id
HFJZECJMFZXBPW-UHFFFAOYSA-N	HFJZECJMFZXBPW	Cc1nn(-c2ccccc2)c(C)c1NC(=O)NCC1CCCO1	Cc1nn(-c2ccccc2)c(C)c1NC(=O)NCC1CCCO1	AKOS008643203	['AKOS008643203', 'Z411481250', '1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)urea', '3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(oxolan-2-yl)methyl]urea', 'AKOS008643203', '3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(oxolan-2-yl)methyl]urea', None]	314.174276	2.1095999999999995	both	enamdisc	pluskal_enamine_5007_K5_id
SWWGHYAUNIROLS-UHFFFAOYSA-N	SWWGHYAUNIROLS	Cn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c(-c2cnccc2)n1	Cn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c(-c2cnccc2)n1	Z1500093066	['Z1500093066', 'N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-1-methyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxamide', 'Z1500093066', 'N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-1-methyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxamide', None]	362.174276	2.23626	both	enamdisc	pluskal_enamine_5007_K5_id
CKPWRTREYZJHON-UHFFFAOYSA-N	CKPWRTREYZJHON	Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C	Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C	Z886928878	['Z886928878', 'N-[3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-yl]oxolane-3-carboxamide', 'Z886928878', 'N-[3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-yl]oxolane-3-carboxamide', None]	299.163377	2.0522	both	enamdisc	pluskal_enamine_5007_K5_id
WVKGDVHENXHWGX-UHFFFAOYSA-N	WVKGDVHENXHWGX	CCc1ccc(C(=O)N2CCN(C(=O)c3coc(=O)c4ccccc34)CC2)cc1	CCc1ccc(C(=O)N2CCN(C(=O)c3coc(=O)c4ccccc34)CC2)cc1	Z2406014891	['Z2406014891', '4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-1H-isochromen-1-one', 'Z2406014891', '4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-1H-isochromen-1-one', None]	390.157957	3.2609400000000024	positive	enamdisc	pluskal_enamine_5007_K5_id
MYMUHKOSZANOIN-UHFFFAOYSA-N	MYMUHKOSZANOIN	O=C(NCc1cc(-n2ccnc2)ncc1)c1cncc2ccccc12	O=C(NCc1cc(-n2ccnc2)ncc1)c1cncc2ccccc12	Z887140326	['Z887140326', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}isoquinoline-4-carboxamide', 'Z887140326', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}isoquinoline-4-carboxamide', None]	329.12766	2.01765	both	enamdisc	pluskal_enamine_5007_K5_id
VPWDZKPPHREOTD-UHFFFAOYSA-N	VPWDZKPPHREOTD	COc1cc(S(=O)(=O)NC(C)C2CCOC2)c(Cl)cc1C(=O)O	COc1cc(S(=O)(=O)NC(C)C2CCOC2)c(Cl)cc1C(=O)O	AKOS033714938	['AKOS033714938', 'Z1983120562', '5-chloro-2-methoxy-4-{[1-(oxolan-3-yl)ethyl]sulfamoyl}benzoic acid', 'AKOS033714938', '5-chloro-2-methoxy-4-{[1-(oxolan-3-yl)ethyl]sulfamoyl}benzoic acid', None]	363.054336	1.1249700000000002	negative	enamdisc	pluskal_enamine_5007_K6_id
PEQFJNMTXLTHEL-QMMMGPOBSA-N	PEQFJNMTXLTHEL	Cc1ncc(C(=O)NC(CC(C)C)C(=O)O)s1	Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1	AKOS025629250	['AKOS025629250', 'Z1455259930', '(2S)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)formamido]pentanoic acid', 'AKOS025629250', '(2S)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)formamido]pentanoic acid', None]	256.088163	1.5712	both	enamdisc	pluskal_enamine_5007_K6_id
JXBCLSFDOGFSMJ-UHFFFAOYSA-N	JXBCLSFDOGFSMJ	CC(C(=O)Nc1ccncc1)N1C(=O)C2C3CCC(O3)C2C1=O	CC(C(=O)Nc1ccncc1)N1C(=O)C2C3CCC(O3)C2C1=O	Z1269849522	['Z1269849522', '2-{3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0,2,6]decan-4-yl}-N-(pyridin-4-yl)propanamide', 'Z1269849522', '2-{3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0,2,6]decan-4-yl}-N-(pyridin-4-yl)propanamide', None]	315.121906	0.1903899999999998	both	enamdisc	pluskal_enamine_5007_K6_id
JSZMFKDSFSWCAE-UHFFFAOYSA-N	JSZMFKDSFSWCAE	COc1ccc(-n2ccc(C(=O)NC3(C(N)=O)CCCCC3)n2)cc1	COc1ccc(-n2ccc(C(=O)NC3(C(N)=O)CCCCC3)n2)cc1	Z810643920	['Z810643920', 'N-(1-carbamoylcyclohexyl)-1-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide', 'Z810643920', 'N-(1-carbamoylcyclohexyl)-1-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide', None]	342.169191	1.091769999999999	positive	enamdisc	pluskal_enamine_5007_K6_id
KOTRYFDTKBNFIV-UHFFFAOYSA-N	KOTRYFDTKBNFIV	CN(Cc1cc(O)ccc1)C(=O)C1CCc2c(C1)n(C)nc2	CN(Cc1cc(O)ccc1)C(=O)C1CCc2c(C1)n(C)nc2	Z1987153222	['Z1987153222', 'N-[(3-hydroxyphenyl)methyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxamide', 'Z1987153222', 'N-[(3-hydroxyphenyl)methyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxamide', None]	299.163377	1.26266	both	enamdisc	pluskal_enamine_5007_K6_id
YQMDBHGCWYHPBS-ZDUSSCGKSA-N	YQMDBHGCWYHPBS	Cc1noc(CN2CCN(C(=O)C(N)C(C)C)CC2)c1	Cc1noc(CN2CCN(C(=O)[C@@H](N)C(C)C)CC2)c1	Z760071554	['Z760071554', '(2S)-2-amino-3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]butan-1-one', '(2S)-2-amino-3-methyl-1-{4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}butan-1-one', 'Z760071554', '(2S)-2-amino-3-methyl-1-{4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}butan-1-one', None]	280.189926	0.5011000000000008	positive	enamdisc	pluskal_enamine_5007_K6_id
APDWSVXMMWFNCP-UHFFFAOYSA-N	APDWSVXMMWFNCP	CC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O	CC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O	Z218388906	['Z218388906', 'N-({2-[(1H-imidazol-1-yl)methyl]phenyl}methyl)-2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide', 'Z218388906', 'N-({2-[(1H-imidazol-1-yl)methyl]phenyl}methyl)-2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide', None]	390.169191	1.4092599999999995	both	enamdisc	pluskal_enamine_5007_K6_id
OUFVFKHZUGVXLJ-UHFFFAOYSA-N	OUFVFKHZUGVXLJ	COCCN1CCC(CNC(=O)Nc2cc(Cl)c(F)cc2)C1	COCCN1CCC(CNC(=O)Nc2cc(Cl)c(F)cc2)C1	CHEMBL3478690	"['CHEMBL3478690', 'Z912475102', ""N-(3-chloro-4-fluorophenyl)-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea"", '1-(3-chloro-4-fluorophenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea', 'CHEMBL3478690', '1-(3-chloro-4-fluorophenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea', None]"	329.130633	2.1882900000000003	both	enamdisc	pluskal_enamine_5007_K6_id
UGPIFNNNULSKMN-UHFFFAOYSA-N	UGPIFNNNULSKMN	O=C(O)CC1CN(C(=O)c2cncn2-c2ccccc2)CCO1	O=C(O)CC1CN(C(=O)c2cncn2-c2ccccc2)CCO1	AKOS026133770	['AKOS026133770', 'Z1274797988', '2-[4-(1-phenyl-1H-imidazole-5-carbonyl)morpholin-2-yl]acetic acid', 'AKOS026133770', '2-[4-(1-phenyl-1H-imidazole-5-carbonyl)morpholin-2-yl]acetic acid', None]	315.121906	0.9432799999999996	both	enamdisc	pluskal_enamine_5007_K7_id
XHOTWLHJTJOIER-UHFFFAOYSA-N	XHOTWLHJTJOIER	CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1	CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1	AKOS011089671	['AKOS011089671', 'Z875054620', '2-[methyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid', '2-[N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamido]butanoic acid', 'AKOS011089671', '2-[N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamido]butanoic acid', None]	256.088163	1.2062	both	enamdisc	pluskal_enamine_5007_K7_id
AEPHMLMMSNXVMR-UHFFFAOYSA-N	AEPHMLMMSNXVMR	Cc1n[nH]c(C)c1CC(=O)N1CCOC(c2ccccc2)C1	Cc1n[nH]c(C)c1CC(=O)N1CCOC(c2ccccc2)C1	Z375865056	['Z375865056', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-phenylmorpholin-4-yl)ethan-1-one', 'Z375865056', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-phenylmorpholin-4-yl)ethan-1-one', None]	299.163377	1.9503	positive	enamdisc	pluskal_enamine_5007_K7_id
UBDAEMBJJJYEDV-UHFFFAOYSA-N	UBDAEMBJJJYEDV	O=C(NCc1nnnn1-c1ccccc1)C1CCCCN1C(=O)c1ccccc1	O=C(NCc1nnnn1-c1ccccc1)C1CCCCN1C(=O)c1ccccc1	Z1147907256	['Z1147907256', '1-benzoyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-2-carboxamide', 'Z1147907256', '1-benzoyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-2-carboxamide', None]	390.180424	1.673969999999999	both	enamdisc	pluskal_enamine_5007_K7_id
ZOQXLFNABCHSDT-KRWDZBQOSA-N	ZOQXLFNABCHSDT	COCCn1cc(CNC(=O)C2Cc3ccccc3N2C(C)=O)cn1	COCCn1cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)cn1	Z2000888318	['Z2000888318', '(2S)-1-acetyl-N-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide', 'Z2000888318', '(2S)-1-acetyl-N-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methyl}-2,3-dihydro-1H-indole-2-carboxamide', None]	342.169191	0.6334699999999991	both	enamdisc	pluskal_enamine_5007_K7_id
ZNNDCTWCOYGODJ-UHFFFAOYSA-N	ZNNDCTWCOYGODJ	Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O	Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O	Z2912211821	['Z2912211821', '4-(1,3,5-trimethyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', 'Z2912211821', '4-(1,3,5-trimethyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', None]	329.137556	1.01619	both	enamdisc	pluskal_enamine_5007_K7_id
RDPFUJMLDXTVEZ-UHFFFAOYSA-N	RDPFUJMLDXTVEZ	COc1c(N2CCNC2=O)cc(C(=O)Nc2c(Cl)c(F)ccc2)cc1	COc1c(N2CCNC2=O)cc(C(=O)Nc2c(Cl)c(F)ccc2)cc1	Z2155077727	['Z2155077727', 'N-(2-chloro-3-fluorophenyl)-4-methoxy-3-(2-oxoimidazolidin-1-yl)benzamide', 'Z2155077727', 'N-(2-chloro-3-fluorophenyl)-4-methoxy-3-(2-oxoimidazolidin-1-yl)benzamide', None]	363.078597	1.99126	positive	enamdisc	pluskal_enamine_5007_K7_id
OTVCCGSRORVYIK-UHFFFAOYSA-N	OTVCCGSRORVYIK	Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1	Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1	Z1067812618	['Z1067812618', '3-(1-methyl-1H-pyrazole-3-sulfonamido)benzoic acid', 'Z1067812618', '3-(1-methyl-1H-pyrazole-3-sulfonamido)benzoic acid', None]	281.047027	0.3757700000000001	both	enamdisc	pluskal_enamine_5007_K7_id
XVIIKBBMCXCWRA-UHFFFAOYSA-N	XVIIKBBMCXCWRA	O=C(Nc1nn(-c2ccc(F)cc2)c2c1CCC2)C1CCOCC1	O=C(Nc1nn(-c2ccc(F)cc2)c2c1CCC2)C1CCOCC1	Z2495014322	['Z2495014322', 'N-[1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl]oxane-4-carboxamide', 'Z2495014322', 'N-[1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl]oxane-4-carboxamide', None]	329.153955	2.18516	positive	enamdisc	pluskal_enamine_5007_K8_id
JDUAEBFCEJYYAG-UHFFFAOYSA-N	JDUAEBFCEJYYAG	CC1CCCN(C(=O)c2cc(-n3cc[nH]c3=O)ccc2)CC1	CC1CCCN(C(=O)c2cc(-n3cc[nH]c3=O)ccc2)CC1	AKOS033925173	['AKOS033925173', 'Z2478305358', '1-[3-(4-methylazepane-1-carbonyl)phenyl]-2,3-dihydro-1H-imidazol-2-one', 'AKOS033925173', '1-[3-(4-methylazepane-1-carbonyl)phenyl]-2,3-dihydro-1H-imidazol-2-one', None]	299.163377	3.0829700000000013	positive	enamdisc	pluskal_enamine_5007_K8_id
QEXCYCLAHDKOHH-UHFFFAOYSA-N	QEXCYCLAHDKOHH	O=C(NCc1ccncc1)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1	O=C(NCc1ccncc1)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1	4-(3-cyclopropyl-5-hydroxy-1H-1,2,4-triazol-1-yl)-N-[(pyridin-4-yl)methyl]piperidine-1-carboxamide	['4-(3-cyclopropyl-5-hydroxy-1H-1,2,4-triazol-1-yl)-N-[(pyridin-4-yl)methyl]piperidine-1-carboxamide']	342.180424	2.1809700000000003	both	enamdisc	pluskal_enamine_5007_K8_id
UIWTWGXHKWWDQG-UHFFFAOYSA-N	UIWTWGXHKWWDQG	O=C(NCc1cnc(-n2ccnc2)cc1)Nc1ccc(CN2CCCC2=O)cc1	O=C(NCc1cnc(-n2ccnc2)cc1)Nc1ccc(CN2CCCC2=O)cc1	AKOS034404046	['AKOS034404046', 'Z494146010', '1-[(6-Imidazol-1-ylpyridin-3-yl)methyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea', '3-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-{4-[(2-oxopyrrolidin-1-yl)methyl]phenyl}urea', 'AKOS034404046', '3-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-{4-[(2-oxopyrrolidin-1-yl)methyl]phenyl}urea', None]	390.180424	2.0313600000000003	both	enamdisc	pluskal_enamine_5007_K8_id
XFWVZKAYBPQORO-UHFFFAOYSA-N	XFWVZKAYBPQORO	CC(N)CC(=O)NCc1c(Oc2cc(S(C)(=O)=O)ccc2)nccc1	CC(N)CC(=O)NCc1c(Oc2cc(S(C)(=O)=O)ccc2)nccc1	Z2438129384	['Z2438129384', '3-amino-N-{[2-(3-methanesulfonylphenoxy)pyridin-3-yl]methyl}butanamide', 'Z2438129384', '3-amino-N-{[2-(3-methanesulfonylphenoxy)pyridin-3-yl]methyl}butanamide', None]	363.125277	0.5433600000000007	both	enamdisc	pluskal_enamine_5007_K8_id
UQMAHAHQVXUCOR-UHFFFAOYSA-N	UQMAHAHQVXUCOR	CCCCn1nccc1NC(=O)Cn1ccc(C(F)(F)F)n1	CCCCn1nccc1NC(=O)Cn1ccc(C(F)(F)F)n1	Z394132436	['Z394132436', 'N-(1-butyl-1H-pyrazol-5-yl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide', 'Z394132436', 'N-(1-butyl-1H-pyrazol-5-yl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide', None]	315.130695	2.10188	both	enamdisc	pluskal_enamine_5007_K8_id
QGMPWQPLMISBRK-UHFFFAOYSA-N	QGMPWQPLMISBRK	COCC(C)(CC(=O)O)NC(=O)c1noc(C)c1	COCC(C)(CC(=O)O)NC(=O)c1noc(C)c1	AKOS026148806	['AKOS026148806', 'Z1603702923', '4-methoxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)formamido]butanoic acid', 'AKOS026148806', '4-methoxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)formamido]butanoic acid', None]	256.105922	0.4832000000000007	both	enamdisc	pluskal_enamine_5007_K8_id
KEKOUDUZFLJFGZ-UHFFFAOYSA-N	KEKOUDUZFLJFGZ	O=S1(=O)CCC(CNc2c3cn[nH]c3ncn2)CC1	O=S1(=O)CCC(CNc2c3cn[nH]c3ncn2)CC1	CHEMBL4955772	['CHEMBL4955772', 'Z1517015434', '4-[({1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1lambda6-thiane-1,1-dione', 'CHEMBL4955772', '4-[({1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1lambda6-thiane-1,1-dione', None]	281.094646	-0.2194299999999998	both	enamdisc	pluskal_enamine_5007_K8_id
OMICZSPBWPBNLD-UHFFFAOYSA-N	OMICZSPBWPBNLD	CN(C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C1CCOC1	CN(C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C1CCOC1	Z1145039212	['Z1145039212', '3-benzyl-N-methyl-4-oxo-N-(oxolan-3-yl)-3,4-dihydrophthalazine-1-carboxamide', 'Z1145039212', '3-benzyl-N-methyl-4-oxo-N-(oxolan-3-yl)-3,4-dihydrophthalazine-1-carboxamide', None]	363.158292	2.6677500000000007	positive	enamdisc	pluskal_enamine_5007_K9_id
SRJJSQJUSZUBLZ-UHFFFAOYSA-N	SRJJSQJUSZUBLZ	CCN(CC(=O)Nc1cc(C(N)=O)c(F)cc1)c1ccccc1	CCN(CC(=O)Nc1cc(C(N)=O)c(F)cc1)c1ccccc1	Z826928064	['Z826928064', '5-{2-[ethyl(phenyl)amino]acetamido}-2-fluorobenzamide', 'Z826928064', '5-{2-[ethyl(phenyl)amino]acetamido}-2-fluorobenzamide', None]	315.138305	1.5736699999999992	both	enamdisc	pluskal_enamine_5007_K9_id
GFVAMRYSGNPOSC-UHFFFAOYSA-N	GFVAMRYSGNPOSC	O=C1COc2cc(Br)cc(C(=O)NCc3nncn3C3CC3)c2N1	O=C1COc2cc(Br)cc(C(=O)NCc3nncn3C3CC3)c2N1	Z3667328339	['Z3667328339', '7-bromo-N-[(4-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide', 'Z3667328339', '7-bromo-N-[(4-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide', None]	391.028001	0.6839599999999997	both	enamdisc	pluskal_enamine_5007_K9_id
GUMQCPXVOYNTOS-UHFFFAOYSA-N	GUMQCPXVOYNTOS	O=C(c1c2nc[nH]c2ccc1)N1CCOCC2(CCCC2)C1	O=C(c1c2nc[nH]c2ccc1)N1CCOCC2(CCCC2)C1	Z1730600596	['Z1730600596', '10-(1H-1,3-benzodiazole-4-carbonyl)-7-oxa-10-azaspiro[4.6]undecane', 'Z1730600596', '10-(1H-1,3-benzodiazole-4-carbonyl)-7-oxa-10-azaspiro[4.6]undecane', None]	299.163377	2.11257	both	enamdisc	pluskal_enamine_5007_K9_id
XRWVEWZBQWDCIA-UHFFFAOYSA-N	XRWVEWZBQWDCIA	Cc1c(C)cc(NC(=O)C(C)Nc2cn(CC3CCCO3)nc2)cc1	Cc1c(C)cc(NC(=O)C(C)Nc2cn(CC3CCCO3)nc2)cc1	AKOS033540561	['AKOS033540561', 'Z1686711253', 'N-(3,4-dimethylphenyl)-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]propanamide', 'N-(3,4-dimethylphenyl)-2-({1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}amino)propanamide', 'AKOS033540561', 'N-(3,4-dimethylphenyl)-2-({1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}amino)propanamide', None]	342.205576	2.2474	both	enamdisc	pluskal_enamine_5007_K9_id
CBHYRKAPBYMXKG-UHFFFAOYSA-N	CBHYRKAPBYMXKG	Cn1ncc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1C(F)(F)F	Cn1ncc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1C(F)(F)F	Z606596632	['Z606596632', '1,3,3-trimethyl-6-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]-6-azabicyclo[3.2.1]octane', 'Z606596632', '1,3,3-trimethyl-6-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]-6-azabicyclo[3.2.1]octane', None]	329.171497	3.370280000000002	positive	enamdisc	pluskal_enamine_5007_K9_id
XEUHUOJKNDAXAK-UHFFFAOYSA-N	XEUHUOJKNDAXAK	O=C(CCc1nccnc1)NC1CCc2ccccc2C1	O=C(CCc1nccnc1)NC1CCc2ccccc2C1	Z1948749652	['Z1948749652', '3-(2-pyrazinyl)-N-(1,2,3,4-tetrahydro-2-naphthalenyl)propanamide', '3-(pyrazin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide', 'Z1948749652', '3-(pyrazin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide', None]	281.152812	1.91877	positive	enamdisc	pluskal_enamine_5007_K9_id
XSWRVHWXTFFFRP-UHFFFAOYSA-N	XSWRVHWXTFFFRP	Cc1nc(C(=O)NC2CC(c3ccccc3)C2)co1	Cc1nc(C(=O)NC2CC(c3ccccc3)C2)co1	Z1974748420	['Z1974748420', '2-methyl-N-[(1r,3r)-3-phenylcyclobutyl]-1,3-oxazole-4-carboxamide', 'Z1974748420', '2-methyl-N-[(1r,3r)-3-phenylcyclobutyl]-1,3-oxazole-4-carboxamide', None]	256.121178	2.4948900000000007	positive	enamdisc	pluskal_enamine_5007_K9_id
DCJUAGARGASIBB-UHFFFAOYSA-N	DCJUAGARGASIBB	Cc1c(-c2ccc(F)cc2)c2c(nc(-c3nccs3)[nH]c2=O)s1	Cc1c(-c2ccc(F)cc2)c2c(nc(-c3nccs3)[nH]c2=O)s1	Z2007132956	['Z2007132956', '5-(4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'Z2007132956', '5-(4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	343.024932	3.879340000000002	positive	enamdisc	pluskal_enamine_5007_K10_id
QUXVNSRHYINCCY-UHFFFAOYSA-N	QUXVNSRHYINCCY	COc1c(C(=O)O)cc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1	COc1c(C(=O)O)cc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1	AKOS033729254	['AKOS033729254', 'Z2007214715', '5-[(4-methanesulfonylazepan-1-yl)sulfonyl]-2-methoxybenzoic acid', 'AKOS033729254', '5-[(4-methanesulfonylazepan-1-yl)sulfonyl]-2-methoxybenzoic acid', None]	391.075944	0.3560700000000005	both	enamdisc	pluskal_enamine_5007_K10_id
UVLDZZAYYQKDSL-UHFFFAOYSA-N	UVLDZZAYYQKDSL	CC(C)n1cccc1C(=O)N1CCN(c2ncccn2)CC1	CC(C)n1cccc1C(=O)N1CCN(c2ncccn2)CC1	Z1544796868	['Z1544796868', '2-{4-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl}pyrimidine', 'Z1544796868', '2-{4-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl}pyrimidine', None]	299.17461	1.38608	positive	enamdisc	pluskal_enamine_5007_K10_id
VPKINCXXXDGOQX-UHFFFAOYSA-N	VPKINCXXXDGOQX	Cc1c(C)c2c(cc1)c(CC(=O)N1CCCC(C(=O)O)C1)co2	Cc1c(C)c2c(cc1)c(CC(=O)N1CCCC(C(=O)O)C1)co2	AKOS026856514	['AKOS026856514', 'Z85894298', '1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxylic acid', 'AKOS026856514', '1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-3-carboxylic acid', None]	315.147058	2.3227900000000004	both	enamdisc	pluskal_enamine_5007_K10_id
TXXYLOMHCHZXPU-UHFFFAOYSA-N	TXXYLOMHCHZXPU	O=C(O)C1CC12CCN(C(=O)CCC1CCCO1)CC2	O=C(O)C1CC12CCN(C(=O)CCC1CCCO1)CC2	AKOS025473518	['AKOS025473518', '6-[3-(oxolan-2-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxylic acid', 'AKOS025473518', '6-[3-(oxolan-2-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxylic acid', None]	281.162708	1.6588999999999996	both	enamdisc	pluskal_enamine_5007_K10_id
VTSWTTBGDKCCKZ-UHFFFAOYSA-N	VTSWTTBGDKCCKZ	O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1	O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1	N1-({bicyclo[2.2.1]heptan-2-yl}methyl)-N4-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide	['N1-({bicyclo[2.2.1]heptan-2-yl}methyl)-N4-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide']	363.172896	1.95379	both	enamdisc	pluskal_enamine_5007_K10_id
DHXQLWSEMGPRHI-XPABHHOTSA-N	DHXQLWSEMGPRHI	Cn1cncc1C1CN(C(=O)C2CC3C=CC2CC3)CC1C(=O)O	Cn1cncc1[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C[C@H]1C(=O)O	(3RS,4RS)-1-[(1RS&,2RS&,4RS&)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-4-(1-methyl-1H-imidazol-5-yl)pyrrolidine-3-carboxylic acid	['(3RS,4RS)-1-[(1RS&,2RS&,4RS&)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-4-(1-methyl-1H-imidazol-5-yl)pyrrolidine-3-carboxylic acid']	329.173942	1.59429	both	enamdisc	pluskal_enamine_5007_K10_id
ODLBMTSMIGZJSN-UHFFFAOYSA-N	ODLBMTSMIGZJSN	COC(=O)c1cc2c(N3CCCC3)ccnc2cc1	COC(=O)c1cc2c(N3CCCC3)ccnc2cc1	Z2734046443	['Z2734046443', 'methyl 4-(pyrrolidin-1-yl)quinoline-6-carboxylate', 'Z2734046443', 'methyl 4-(pyrrolidin-1-yl)quinoline-6-carboxylate', None]	256.121178	1.75786	positive	enamdisc	pluskal_enamine_5007_K10_id
SEMRHCZTBUUJQW-UHFFFAOYSA-N	SEMRHCZTBUUJQW	CC1CN(C(=O)COc2c3ncccc3ccc2)C1	CC1CN(C(=O)COc2c3ncccc3ccc2)C1	Z2014384902	['Z2014384902', '1-(3-methylazetidin-1-yl)-2-(quinolin-8-yloxy)ethan-1-one', 'Z2014384902', '1-(3-methylazetidin-1-yl)-2-(quinolin-8-yloxy)ethan-1-one', None]	256.121178	1.20107	positive	enamdisc	pluskal_enamine_5007_K11_id
KVDUHKVXYNDRQM-UHFFFAOYSA-N	KVDUHKVXYNDRQM	Cc1nc(NC(C)c2ccccc2C)c2cnn(C)c2n1	Cc1nc(NC(C)c2ccccc2C)c2cnn(C)c2n1	1,6-dimethyl-N-[1-(2-methylphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine	['1,6-dimethyl-N-[1-(2-methylphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine']	281.164046	2.18008	positive	enamdisc	pluskal_enamine_5007_K11_id
HBUWNKVJXCMMLC-BBRMVZONSA-N	HBUWNKVJXCMMLC	Cc1c2cc(C(=O)N3CC(C)(C)OC4COCC43)oc2ccc1	Cc1c2cc(C(=O)N3CC(C)(C)O[C@H]4COC[C@@H]43)oc2ccc1	rac-(4aR,7aS)-2,2-dimethyl-4-(4-methyl-1-benzofuran-2-carbonyl)-hexahydro-2H-furo[3,4-b][1,4]oxazine	['rac-(4aR,7aS)-2,2-dimethyl-4-(4-methyl-1-benzofuran-2-carbonyl)-hexahydro-2H-furo[3,4-b][1,4]oxazine']	315.147058	2.22178	positive	enamdisc	pluskal_enamine_5007_K11_id
BMOSVDIIYSDEJG-UHFFFAOYSA-N	BMOSVDIIYSDEJG	O=C(NCC1CC1)C1CCCN(c2c3cc[nH]c3ncn2)C1	O=C(NCC1CC1)C1CCCN(c2c3cc[nH]c3ncn2)C1	Z1039076054	['Z1039076054', 'N-(cyclopropylmethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide', 'Z1039076054', 'N-(cyclopropylmethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide', None]	299.17461	0.8914699999999998	positive	enamdisc	pluskal_enamine_5007_K11_id
YHDXZLQIRYEGIC-UHFFFAOYSA-N	YHDXZLQIRYEGIC	CCOc1c2c(CC(=O)NCC3(c4ccccn4)CCC3)c[nH]c2ccc1	CCOc1c2c(CC(=O)NCC3(c4ccccn4)CCC3)c[nH]c2ccc1	Z2078430545	['Z2078430545', '2-(4-ethoxy-1H-indol-3-yl)-N-{[1-(pyridin-2-yl)cyclobutyl]methyl}acetamide', 'Z2078430545', '2-(4-ethoxy-1H-indol-3-yl)-N-{[1-(pyridin-2-yl)cyclobutyl]methyl}acetamide', None]	363.194677	2.74195	both	enamdisc	pluskal_enamine_5007_K11_id
KMXACPIMNQNXJS-UHFFFAOYSA-N	KMXACPIMNQNXJS	CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1	CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1	Z2782669169	['Z2782669169', 'N-(3-ethoxybenzenesulfonyl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide', 'Z2782669169', 'N-(3-ethoxybenzenesulfonyl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide', None]	391.081362	1.74157	both	enamdisc	pluskal_enamine_5007_K11_id
ZJWOFHBEABVSCZ-UHFFFAOYSA-N	ZJWOFHBEABVSCZ	CCC1(C)COCCN1C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1	CCC1(C)COCCN1C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1	5-(3-ethyl-3-methylmorpholine-4-carbonyl)-2-(4-methylphenyl)-2,3-dihydro-1H-pyrazol-3-one	['5-(3-ethyl-3-methylmorpholine-4-carbonyl)-2-(4-methylphenyl)-2,3-dihydro-1H-pyrazol-3-one']	329.173942	2.71558	both	enamdisc	pluskal_enamine_5007_K11_id
LBJKIYZPEFIDCG-UHFFFAOYSA-N	LBJKIYZPEFIDCG	O=S(=O)(c1ccc(C(F)(F)F)s1)N1CCCC(CO)CC1	O=S(=O)(c1ccc(C(F)(F)F)s1)N1CCCC(CO)CC1	Z2218946138	['Z2218946138', '(1-{[5-(trifluoromethyl)thiophen-2-yl]sulfonyl}azepan-4-yl)methanol', 'Z2218946138', '(1-{[5-(trifluoromethyl)thiophen-2-yl]sulfonyl}azepan-4-yl)methanol', None]	343.05237	2.3872800000000005	missing	enamdisc	pluskal_enamine_5007_K11_id
UFSQNHKQGIOEGS-VNCLPFQGSA-N	UFSQNHKQGIOEGS	O=C(CCc1cc(Br)ccc1)NC1CC(Cn2ccnc2)CC1O	O=C(CCc1cc(Br)ccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O	Z3687055832	['Z3687055832', 'rac-3-(3-bromophenyl)-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]propanamide', 'Z3687055832', 'rac-3-(3-bromophenyl)-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]propanamide', None]	391.089539	2.479390000000001	both	enamdisc	pluskal_enamine_5007_K12_id
GKYZKSXIYAGOID-UHFFFAOYSA-N	GKYZKSXIYAGOID	CS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1	CS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1	Z392329236	['Z392329236', 'N-[4-(benzimidazol-1-yl)phenyl]-3-methylsulfonylpropanamide', 'N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-3-methanesulfonylpropanamide', 'Z392329236', 'N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-3-methanesulfonylpropanamide', None]	343.099062	1.3996599999999997	both	enamdisc	pluskal_enamine_5007_K12_id
RAOIADFAMOXFDC-UHFFFAOYSA-N	RAOIADFAMOXFDC	Cn1ccc(-c2c(C(=O)NC3CC34CCCCC4)cn[nH]2)n1	Cn1ccc(-c2c(C(=O)NC3CC34CCCCC4)cn[nH]2)n1	Z3300224172	"['Z3300224172', ""1'-methyl-N-{spiro[2.5]octan-1-yl}-1'H,2H-[3,3'-bipyrazole]-4-carboxamide"", 'Z3300224172', ""1'-methyl-N-{spiro[2.5]octan-1-yl}-1'H,2H-[3,3'-bipyrazole]-4-carboxamide"", None]"	299.17461	1.82807	both	enamdisc	pluskal_enamine_5007_K12_id
CICOAMMFQNRVHI-UHFFFAOYSA-N	CICOAMMFQNRVHI	COC1CCCN(C(=O)NCc2coc(-c3ccccc3)n2)C1	COC1CCCN(C(=O)NCc2coc(-c3ccccc3)n2)C1	Z1307308623	['Z1307308623', '3-methoxy-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-1-carboxamide', 'Z1307308623', '3-methoxy-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-1-carboxamide', None]	315.158292	2.22727	positive	enamdisc	pluskal_enamine_5007_K12_id
UGUOVRABYQMPDP-UHFFFAOYSA-N	UGUOVRABYQMPDP	Cc1cc(C)cc(-n2nc(C(=O)N3CCCCC3c3c[nH]nc3)cc2C)c1	Cc1cc(C)cc(-n2nc(C(=O)N3CCCCC3c3c[nH]nc3)cc2C)c1	AKOS033463465	['AKOS033463465', 'Z1609767441', '1-[1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazole-3-carbonyl]-2-(1H-pyrazol-4-yl)piperidine', 'AKOS033463465', '1-[1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazole-3-carbonyl]-2-(1H-pyrazol-4-yl)piperidine', None]	363.20591	3.424500000000002	positive	enamdisc	pluskal_enamine_5007_K12_id
HSLCCGXRWIVAAL-UHFFFAOYSA-N	HSLCCGXRWIVAAL	COc1ccc2cccnc2c1CNC(=O)C1CC1	COc1ccc2cccnc2c1CNC(=O)C1CC1	Z3060955219	['Z3060955219', 'N-[(7-methoxyquinolin-8-yl)methyl]cyclopropanecarboxamide', 'Z3060955219', 'N-[(7-methoxyquinolin-8-yl)methyl]cyclopropanecarboxamide', None]	256.121178	1.3240599999999998	positive	enamdisc	pluskal_enamine_5007_K12_id
UOWMZKCSQQUULF-UHFFFAOYSA-N	UOWMZKCSQQUULF	CN(C)C(=O)N1CCC(C(=O)NC2CCCCC2)CC1	CN(C)C(=O)N1CCC(C(=O)NC2CCCCC2)CC1	Z381604452	['Z381604452', '4-N-cyclohexyl-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide', 'N4-cyclohexyl-N1,N1-dimethylpiperidine-1,4-dicarboxamide', 'Z381604452', 'N4-cyclohexyl-N1,N1-dimethylpiperidine-1,4-dicarboxamide', None]	281.210327	1.8288999999999995	positive	enamdisc	pluskal_enamine_5007_K12_id
QRUJNSQAAIBBIQ-UHFFFAOYSA-N	QRUJNSQAAIBBIQ	O=C(c1cc(C(=O)N2CCCCCC2)cnc1)N1CCCCCC1	O=C(c1cc(C(=O)N2CCCCCC2)cnc1)N1CCCCCC1	1-[5-(azepane-1-carbonyl)pyridine-3-carbonyl]azepane	['1-[5-(azepane-1-carbonyl)pyridine-3-carbonyl]azepane']	329.210327	3.0045800000000016	positive	enamdisc	pluskal_enamine_5007_K12_id
PRWYDBLFIQRZPI-UHFFFAOYSA-N	PRWYDBLFIQRZPI	CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1	CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1	Z510689094	['Z510689094', 'N-[4-(ethylcarbamoyl)phenyl]-6-methyl-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide', 'Z510689094', 'N-[4-(ethylcarbamoyl)phenyl]-6-methyl-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide', None]	391.114376	3.129150000000001	both	enamdisc	pluskal_enamine_5007_K13_id
QWBSNRNWKGXOFN-UHFFFAOYSA-N	QWBSNRNWKGXOFN	COCCC1(CNC(=O)Nc2cc(-n3ccnn3)ccc2)CC1	COCCC1(CNC(=O)Nc2cc(-n3ccnn3)ccc2)CC1	Z1452022196	['Z1452022196', '3-{[1-(2-methoxyethyl)cyclopropyl]methyl}-1-[3-(1H-1,2,3-triazol-1-yl)phenyl]urea', 'Z1452022196', '3-{[1-(2-methoxyethyl)cyclopropyl]methyl}-1-[3-(1H-1,2,3-triazol-1-yl)phenyl]urea', None]	315.169525	1.6348799999999992	both	enamdisc	pluskal_enamine_5007_K13_id
CVSMMIGBYOKMDA-UHFFFAOYSA-N	CVSMMIGBYOKMDA	COc1ccc(C2(CNC(C)c3nnnn3C)CCCCC2)cc1	COc1ccc(C2(CNC(C)c3nnnn3C)CCCCC2)cc1	Z1815644067	['Z1815644067', '{[1-(4-methoxyphenyl)cyclohexyl]methyl}[1-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]amine', 'Z1815644067', '{[1-(4-methoxyphenyl)cyclohexyl]methyl}[1-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]amine', None]	329.22156	2.1995699999999987	positive	enamdisc	pluskal_enamine_5007_K13_id
PQMQQWIWMIGAIE-UHFFFAOYSA-N	PQMQQWIWMIGAIE	CCN(CC)C(=O)c1ccc(NCc2cc(C)c(-n3cncn3)cc2)cc1	CCN(CC)C(=O)c1ccc(NCc2cc(C)c(-n3cncn3)cc2)cc1	Z1898168950	['Z1898168950', 'N,N-diethyl-4-({[3-methyl-4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)benzamide', 'Z1898168950', 'N,N-diethyl-4-({[3-methyl-4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)benzamide', None]	363.20591	2.9350700000000014	positive	enamdisc	pluskal_enamine_5007_K13_id
LGLYYEDVPDDKIB-UHFFFAOYSA-N	LGLYYEDVPDDKIB	N#Cc1c(N2CCN(C(=O)NCC3CCC3)CC2)nccc1	N#Cc1c(N2CCN(C(=O)NCC3CCC3)CC2)nccc1	Z402532550	['Z402532550', '4-(3-cyanopyridin-2-yl)-N-(cyclobutylmethyl)piperazine-1-carboxamide', 'Z402532550', '4-(3-cyanopyridin-2-yl)-N-(cyclobutylmethyl)piperazine-1-carboxamide', None]	299.17461	1.1496599999999997	positive	enamdisc	pluskal_enamine_5007_K13_id
LVGRSTOYMYGVNA-UHFFFAOYSA-N	LVGRSTOYMYGVNA	Cc1c(C(=O)NCCS(N)(=O)=O)ccc2cncn12	Cc1c(C(=O)NCCS(N)(=O)=O)ccc2cncn12	Z1614026372	['Z1614026372', '5-methyl-N-(2-sulfamoylethyl)imidazo[1,5-a]pyridine-6-carboxamide', 'Z1614026372', '5-methyl-N-(2-sulfamoylethyl)imidazo[1,5-a]pyridine-6-carboxamide', None]	282.078661	-0.662609999999999	both	enamdisc	pluskal_enamine_5007_K13_id
JXCHRKKFEUCMSZ-UHFFFAOYSA-N	JXCHRKKFEUCMSZ	COc1cc(OC)c(CNC(=O)c2cc(C(F)(F)F)nn2C)cc1	COc1cc(OC)c(CNC(=O)c2cc(C(F)(F)F)nn2C)cc1	Z2254559614	['Z2254559614', 'N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide', 'Z2254559614', 'N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide', None]	343.114376	1.2971499999999996	negative	enamdisc	pluskal_enamine_5007_K13_id
VVQSWBLNVPMJRZ-UHFFFAOYSA-N	VVQSWBLNVPMJRZ	CCC1(CC)CN(S(=O)(=O)c2ccc(C)o2)C1	CCC1(CC)CN(S(=O)(=O)c2ccc(C)o2)C1	3,3-Diethyl-1-(5-methylfuran-2-yl)sulfonylazetidine	['3,3-Diethyl-1-(5-methylfuran-2-yl)sulfonylazetidine', 'Z2218651941', '3,3-diethyl-1-[(5-methylfuran-2-yl)sulfonyl]azetidine', '3,3-Diethyl-1-(5-methylfuran-2-yl)sulfonylazetidine', '3,3-diethyl-1-[(5-methylfuran-2-yl)sulfonyl]azetidine', None]	257.108564	2.2360000000000007	positive	enamdisc	pluskal_enamine_5007_K13_id
FPDCFFFCAFLDEE-UHFFFAOYSA-N	FPDCFFFCAFLDEE	CCN1CCN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC1	CCN1CCN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC1	Z27743821	['Z27743821', '6-bromo-3-(4-ethylpiperazine-1-carbonyl)-2H-chromen-2-one', 'Z27743821', '6-bromo-3-(4-ethylpiperazine-1-carbonyl)-2H-chromen-2-one', None]	364.042255	2.7499600000000006	positive	enamdisc	pluskal_enamine_5007_K14_id
DTZQIHDGPYQURX-UHFFFAOYSA-N	DTZQIHDGPYQURX	COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1	COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1	Z1607084744	['Z1607084744', '5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethylpyrimidine', 'Z1607084744', '5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethylpyrimidine', None]	282.111676	1.48717	positive	enamdisc	pluskal_enamine_5007_K14_id
AYPGKYCMSXMRJI-UHFFFAOYSA-N	AYPGKYCMSXMRJI	CC(C)N1CC(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1=O	CC(C)N1CC(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1=O	Z1020982576	['Z1020982576', '1-(4-chlorobenzoyl)-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]piperidine-3-carboxamide', 'Z1020982576', '1-(4-chlorobenzoyl)-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]piperidine-3-carboxamide', None]	391.166269	2.2629900000000003	both	enamdisc	pluskal_enamine_5007_K14_id
WFOYMJOVJCSCEV-UHFFFAOYSA-N	WFOYMJOVJCSCEV	Cn1cnc(C(=O)NC2c3ccccc3CC2O)c1	Cn1cnc(C(=O)NC2c3ccccc3CC2O)c1	AKOS033358415	['AKOS033358415', 'Z1455048978', 'N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-1H-imidazole-4-carboxamide', 'AKOS033358415', 'N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-1H-imidazole-4-carboxamide', None]	257.116427	0.6440699999999999	positive	enamdisc	pluskal_enamine_5007_K14_id
NTNBPDJQTPUMTK-UHFFFAOYSA-N	NTNBPDJQTPUMTK	Cn1nnc2c1ncc(C(=O)N1CC(C(F)(F)F)OC(C)(C)C1)c2	Cn1nnc2c1ncc(C(=O)N1CC(C(F)(F)F)OC(C)(C)C1)c2	Z2229484267	['Z2229484267', '2,2-dimethyl-4-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-6-(trifluoromethyl)morpholine', 'Z2229484267', '2,2-dimethyl-4-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-6-(trifluoromethyl)morpholine', None]	343.125609	1.0620699999999998	missing	enamdisc	pluskal_enamine_5007_K14_id
OGFDPGGJFBUAQP-UHFFFAOYSA-N	OGFDPGGJFBUAQP	CCc1cc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)ncc1	CCc1cc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)ncc1	Z1588714238	['Z1588714238', '4-ethyl-2-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyridine', 'Z1588714238', '4-ethyl-2-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyridine', None]	315.194677	2.00918	positive	enamdisc	pluskal_enamine_5007_K14_id
GMSSLOYMGRDHNP-UHFFFAOYSA-N	GMSSLOYMGRDHNP	NCC1CCCN1C(=O)c1c(F)cc(Br)cc1	NCC1CCCN1C(=O)c1c(F)cc(Br)cc1	AKOS020061082	['AKOS020061082', 'Z2242852240', '[2-(Aminomethyl)pyrrolidin-1-yl]-(4-bromo-2-fluorophenyl)methanone', '1-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]methanamine', 'AKOS020061082', '1-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]methanamine', None]	300.027353	2.09679	positive	enamdisc	pluskal_enamine_5007_K14_id
AABYYGGKCQWHRA-UHFFFAOYSA-N	AABYYGGKCQWHRA	Cc1noc(C)c1S(=O)(=O)Nc1ccc(Br)cc1	Cc1noc(C)c1S(=O)(=O)Nc1ccc(Br)cc1	N-(4-Bromophenyl)-3,5-dimethyl-4-isoxazolesulfonamide	"['N-(4-Bromophenyl)-3,5-dimethyl-4-isoxazolesulfonamide' '86321-35-9'
 'SCHEMBL11887834' 'DTXSID201215519'
 'N-(4-bromophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide'
 'AKOS001792564' 'EU-0058887' 'SR-01000125820' 'SR-01000125820-1'
 'Z45620165']"	329.967375	2.2567000000000004	negative	enamdisc	pluskal_enamine_5007_K14_id
WVHXEZXOYHFHJN-UHFFFAOYSA-N	WVHXEZXOYHFHJN	COc1c(Br)ccc(S(=O)(=O)n2ccc(C)n2)c1	COc1c(Br)ccc(S(=O)(=O)n2ccc(C)n2)c1	1-bromo-2-methoxy-4-[(3-methylpyrazolyl)sulfonyl]benzene	['1-bromo-2-methoxy-4-[(3-methylpyrazolyl)sulfonyl]benzene', '957047-01-7', 'AKOS002268954', '1-(4-bromo-3-methoxyphenyl)sulfonyl-3-methylpyrazole', 'Z2895261645', '1-((4-Bromo-3-methoxyphenyl)sulfonyl)-3-methyl-1H-pyrazole', '1-(4-bromo-3-methoxybenzenesulfonyl)-3-methyl-1H-pyrazole', '1-bromo-2-methoxy-4-[(3-methylpyrazolyl)sulfonyl]benzene', '1-(4-bromo-3-methoxybenzenesulfonyl)-3-methyl-1H-pyrazole', None]	329.967375	1.57449	positive	enamdisc	pluskal_enamine_5007_K15_id
CTEGMCMQTPSDJP-UHFFFAOYSA-N	CTEGMCMQTPSDJP	Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1	Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1	Z729722872	['Z729722872', 'N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]quinoline-8-carboxamide', 'Z729722872', 'N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]quinoline-8-carboxamide', None]	343.132077	3.4057600000000017	positive	enamdisc	pluskal_enamine_5007_K15_id
KRPFQMOCFQQEQZ-UHFFFAOYSA-N	KRPFQMOCFQQEQZ	CC(=O)N1CCCC(CNCc2cnc3ccc(Br)cn23)C1	CC(=O)N1CCCC(CNCc2cnc3ccc(Br)cn23)C1	Z1951263080	['Z1951263080', '1-(3-{[({6-bromoimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}piperidin-1-yl)ethan-1-one', 'Z1951263080', '1-(3-{[({6-bromoimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}piperidin-1-yl)ethan-1-one', None]	364.089873	2.17598	positive	enamdisc	pluskal_enamine_5007_K15_id
NHXAHFRKLITSJR-UHFFFAOYSA-N	NHXAHFRKLITSJR	Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1	Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1	AKOS033049319	['AKOS033049319', 'Z1102332195', '3-chloro-4-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide', 'AKOS033049319', '3-chloro-4-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide', None]	282.113506	1.5994	positive	enamdisc	pluskal_enamine_5007_K15_id
UGTNJTKZEXTIBI-UHFFFAOYSA-N	UGTNJTKZEXTIBI	CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1	CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1	Z1146826286	['Z1146826286', 'N-(3-chloro-4-cyanobenzenesulfonyl)-2,2-dimethylpropanamide', 'Z1146826286', 'N-(3-chloro-4-cyanobenzenesulfonyl)-2,2-dimethylpropanamide', None]	300.033541	1.8999600000000003	negative	enamdisc	pluskal_enamine_5007_K15_id
MXZQAUDJLXBXIJ-UHFFFAOYSA-N	MXZQAUDJLXBXIJ	COC1CCN(c2nnc(-c3ccccn3)n2CC(C)C)CC1	COC1CCN(c2nnc(-c3ccccn3)n2CC(C)C)CC1	AKOS033738818	['AKOS033738818', '2-[5-(4-methoxypiperidin-1-yl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]pyridine', 'AKOS033738818', '2-[5-(4-methoxypiperidin-1-yl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]pyridine', None]	315.20591	1.85067	positive	enamdisc	pluskal_enamine_5007_K15_id
OICPWLQQEJONDP-UHFFFAOYSA-N	OICPWLQQEJONDP	O=C(Nc1ccncc1)N1CCCC1c1ccco1	O=C(Nc1ccncc1)N1CCCC1c1ccco1	Z1218326329	['Z1218326329', '2-(furan-2-yl)-N-(pyridin-4-yl)pyrrolidine-1-carboxamide', 'Z1218326329', '2-(furan-2-yl)-N-(pyridin-4-yl)pyrrolidine-1-carboxamide', None]	257.116427	2.6082800000000006	both	enamdisc	pluskal_enamine_5007_K15_id
ZHRIFZWWRLBKMB-UHFFFAOYSA-N	ZHRIFZWWRLBKMB	O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(COc2ccccc2)CC1	O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(COc2ccccc2)CC1	Z809258620	['Z809258620', '2-{3-oxo-3-[4-(phenoxymethyl)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one', 'Z809258620', '2-{3-oxo-3-[4-(phenoxymethyl)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one', None]	391.189592	3.127650000000002	both	enamdisc	pluskal_enamine_5007_K15_id
XIOSCBYQUQBTNP-UHFFFAOYSA-N	XIOSCBYQUQBTNP	CC(c1nnnn1C)S(=O)(=O)c1ccc(Br)cc1	CC(c1nnnn1C)S(=O)(=O)c1ccc(Br)cc1	Z1817052714	['Z1817052714', '5-[1-(4-bromobenzenesulfonyl)ethyl]-1-methyl-1H-1,2,3,4-tetrazole', 'Z1817052714', '5-[1-(4-bromobenzenesulfonyl)ethyl]-1-methyl-1H-1,2,3,4-tetrazole', None]	329.978609	1.34478	negative	enamdisc	pluskal_enamine_5007_K16_id
NWODLXDRWOSDRN-UHFFFAOYSA-N	NWODLXDRWOSDRN	CN1C(=O)N(Cc2cc(Cl)c(Cl)cc2)C(=O)C1(C)C	CN1C(=O)N(Cc2cc(Cl)c(Cl)cc2)C(=O)C1(C)C	Z26295347	['Z26295347', '3-[(3,4-dichlorophenyl)methyl]-1,5,5-trimethylimidazolidine-2,4-dione', 'Z26295347', '3-[(3,4-dichlorophenyl)methyl]-1,5,5-trimethylimidazolidine-2,4-dione', None]	300.043233	3.111290000000001	missing	enamdisc	pluskal_enamine_5007_K16_id
LHZFHTUNZTXKEF-UHFFFAOYSA-N	LHZFHTUNZTXKEF	CC1=NC(Cc2ccccc2)C(=O)Nc2c1cc(F)cc2	CC1=NC(Cc2ccccc2)C(=O)Nc2c1cc(F)cc2	Z3297177609	['Z3297177609', '3-benzyl-7-fluoro-5-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one', 'Z3297177609', '3-benzyl-7-fluoro-5-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one', None]	282.116841	2.708070000000001	positive	enamdisc	pluskal_enamine_5007_K16_id
DYFDOIRQZHJRHJ-UHFFFAOYSA-N	DYFDOIRQZHJRHJ	Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2ncc(F)cc2)cc1	Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2ncc(F)cc2)cc1	AKOS033654774	"['AKOS033654774' 'Z1901676898'
 '5-fluoro-N-[4-methyl-3-(morpholine-4-carbonyl)phenyl]pyridine-2-carboxamide']"	343.13322	1.70908	positive	enamdisc	pluskal_enamine_5007_K16_id
YBNXFOOQCQOJOW-UHFFFAOYSA-N	YBNXFOOQCQOJOW	CN1C(=O)CC(NS(=O)(=O)Cc2ccccc2Cl)C1=O	CN1C(=O)CC(NS(=O)(=O)Cc2ccccc2Cl)C1=O	Z2034716209	['Z2034716209', '1-(2-chlorophenyl)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)methanesulfonamide', 'Z2034716209', '1-(2-chlorophenyl)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)methanesulfonamide', None]	316.028456	0.4619900000000002	negative	enamdisc	pluskal_enamine_5007_K16_id
INMZORCHRLOQSV-UHFFFAOYSA-N	INMZORCHRLOQSV	O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2[nH]1	O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2[nH]1	AKOS019729492	['AKOS019729492', 'Z1436302251', '1-(1H-indole-2-carbonylamino)cyclobutane-1-carboxylic acid', '1-(1H-indole-2-amido)cyclobutane-1-carboxylic acid', 'AKOS019729492', '1-(1H-indole-2-amido)cyclobutane-1-carboxylic acid', None]	258.100442	1.4218699999999995	both	enamdisc	pluskal_enamine_5007_K16_id
IMTUAZQADRCTMY-UHFFFAOYSA-N	IMTUAZQADRCTMY	Cc1ccc(C(=O)N2CCC(NC(=O)Cc3cc4c(cc3)CC(=O)N4)CC2)cc1	Cc1ccc(C(=O)N2CCC(NC(=O)Cc3cc4c(cc3)CC(=O)N4)CC2)cc1	AKOS033508731	['AKOS033508731', 'Z1653825047', 'N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-(2-oxo-2,3-dihydro-1H-indol-6-yl)acetamide', 'AKOS033508731', 'N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-(2-oxo-2,3-dihydro-1H-indol-6-yl)acetamide', None]	391.189592	1.85367	both	enamdisc	pluskal_enamine_5007_K16_id
QWVSHALYBCDTIN-UHFFFAOYSA-N	QWVSHALYBCDTIN	CC(C)(C)c1csc(C2CN(C(=O)c3c(Cl)cncc3)CCO2)n1	CC(C)(C)c1csc(C2CN(C(=O)c3c(Cl)cncc3)CCO2)n1	AKOS033732531	['AKOS033732531', 'Z2013270705', '2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(3-chloropyridine-4-carbonyl)morpholine', 'AKOS033732531', '2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(3-chloropyridine-4-carbonyl)morpholine', None]	365.096476	3.5385700000000018	positive	enamdisc	pluskal_enamine_5007_K16_id
JSDUJGMZOLVXHP-UHFFFAOYSA-N	JSDUJGMZOLVXHP	O=C(NCc1ccccc1)N1CCOc2ccccc2C1	O=C(NCc1ccccc1)N1CCOc2ccccc2C1	Z744088706	['Z744088706', 'N-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide', 'Z744088706', 'N-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide', None]	282.136828	2.21897	positive	enamdisc	pluskal_enamine_5007_K17_id
RWTDFTFRYCAMFP-UHFFFAOYSA-N	RWTDFTFRYCAMFP	Cc1c2[nH]c(C(=O)N3CSCC3C(=O)NCC3CC3)cc2ccc1	Cc1c2[nH]c(C(=O)N3CSCC3C(=O)NCC3CC3)cc2ccc1	Z1505310977	['Z1505310977', 'N-(cyclopropylmethyl)-3-(7-methyl-1H-indole-2-carbonyl)-1,3-thiazolidine-4-carboxamide', 'Z1505310977', 'N-(cyclopropylmethyl)-3-(7-methyl-1H-indole-2-carbonyl)-1,3-thiazolidine-4-carboxamide', None]	343.135448	1.97978	both	enamdisc	pluskal_enamine_5007_K17_id
OREMBJMJHWFFNP-UHFFFAOYSA-N	OREMBJMJHWFFNP	CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1	CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1	2-[4-(2-chloro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-N-methylethane-1-sulfonamide	['2-[4-(2-chloro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-N-methylethane-1-sulfonamide']	330.055339	0.3138700000000001	both	enamdisc	pluskal_enamine_5007_K17_id
VLVCPSRVJCDAKA-UHFFFAOYSA-N	VLVCPSRVJCDAKA	Cc1c(C)c2c(nc(SCC(=O)N3CCCCCC3)n(C)c2=O)s1	Cc1c(C)c2c(nc(SCC(=O)N3CCCCCC3)n(C)c2=O)s1	AKOS016995786	['AKOS016995786', 'Z16722358', '2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one', '2-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-3,5,6-trimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'AKOS016995786', '2-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-3,5,6-trimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	365.123169	3.3605800000000023	positive	enamdisc	pluskal_enamine_5007_K17_id
CGHGBIAKIBKMMP-UHFFFAOYSA-N	CGHGBIAKIBKMMP	O=C(Cc1ccc(OC(F)(F)F)cc1)NC1CCC(O)(c2ccccc2)CC1	O=C(Cc1ccc(OC(F)(F)F)cc1)NC1CCC(O)(c2ccccc2)CC1	Z1680182298	['Z1680182298', 'N-(4-hydroxy-4-phenylcyclohexyl)-2-[4-(trifluoromethoxy)phenyl]acetamide', 'Z1680182298', 'N-(4-hydroxy-4-phenylcyclohexyl)-2-[4-(trifluoromethoxy)phenyl]acetamide', None]	393.155178	3.5024700000000024	both	enamdisc	pluskal_enamine_5007_K17_id
VZJSZYAIINHBCV-UHFFFAOYSA-N	VZJSZYAIINHBCV	CC1(C)CCCC1C(=O)NS(=O)(=O)c1cc(Cl)cnc1	CC1(C)CCCC1C(=O)NS(=O)(=O)c1cc(Cl)cnc1	Z1728712101	['Z1728712101', 'N-[(5-chloropyridin-3-yl)sulfonyl]-2,2-dimethylcyclopentane-1-carboxamide', 'Z1728712101', 'N-[(5-chloropyridin-3-yl)sulfonyl]-2,2-dimethylcyclopentane-1-carboxamide', None]	316.064841	2.258190000000001	negative	enamdisc	pluskal_enamine_5007_K17_id
QJPKTFAYZOCDEL-UHFFFAOYSA-N	QJPKTFAYZOCDEL	O=C(O)Cn1ccc2c1ccc(NC(=O)C1CC1)c2	O=C(O)Cn1ccc2c1ccc(NC(=O)C1CC1)c2	AKOS025535707	['AKOS025535707', 'Z1445182470', '2-(5-cyclopropaneamido-1H-indol-1-yl)acetic acid', 'AKOS025535707', '2-(5-cyclopropaneamido-1H-indol-1-yl)acetic acid', None]	258.100442	1.26537	both	enamdisc	pluskal_enamine_5007_K17_id
GBKUGFIONSVPQP-UHFFFAOYSA-N	GBKUGFIONSVPQP	Cc1c(C(=O)NCc2c(C(=O)O)oc3ccccc23)nco1	Cc1c(C(=O)NCc2c(C(=O)O)oc3ccccc23)nco1	Z1603529401	['Z1603529401', '3-[[(5-Methyl-1,3-oxazole-4-carbonyl)amino]methyl]-1-benzofuran-2-carboxylic acid', '3-{[(5-methyl-1,3-oxazol-4-yl)formamido]methyl}-1-benzofuran-2-carboxylic acid', 'Z1603529401', '3-{[(5-methyl-1,3-oxazol-4-yl)formamido]methyl}-1-benzofuran-2-carboxylic acid', None]	300.074621	1.71016	both	enamdisc	pluskal_enamine_5007_K17_id
NSGMLUUQMXQOBQ-UHFFFAOYSA-N	NSGMLUUQMXQOBQ	O=C(c1cn(Cc2ccccc2)nn1)N1CC(O)C1	O=C(c1cn(Cc2ccccc2)nn1)N1CC(O)C1	Z1440449706	['Z1440449706', '1-(1-benzyl-1H-1,2,3-triazole-4-carbonyl)azetidin-3-ol', 'Z1440449706', '1-(1-benzyl-1H-1,2,3-triazole-4-carbonyl)azetidin-3-ol', None]	258.111676	0.0336799999999997	positive	enamdisc	pluskal_enamine_5007_K18_id
ULFCEVHTVAZKIC-UHFFFAOYSA-N	ULFCEVHTVAZKIC	Cc1cc(NC(=O)Cn2cnc3c(c4c(CCC4)s3)c2=O)no1	Cc1cc(NC(=O)Cn2cnc3c(c4c(CCC4)s3)c2=O)no1	AKOS017127212	['AKOS017127212', 'Z87739953', 'N-(5-methyl-1,2-oxazol-3-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide', 'N-(5-methyl-1,2-oxazol-3-yl)-2-{12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-11-yl}acetamide', 'AKOS017127212', 'N-(5-methyl-1,2-oxazol-3-yl)-2-{12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-11-yl}acetamide', None]	330.078661	1.80855	both	enamdisc	pluskal_enamine_5007_K18_id
PJGANMMBGMJUHD-UHFFFAOYSA-N	PJGANMMBGMJUHD	CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1	CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1	CHEMBL4975795	['CHEMBL4975795', 'AKOS034142217', '2-({4-fluoro-2-[(3-methylcyclobutyl)sulfamoyl]phenyl}amino)-N,N-dimethylacetamide', 'CHEMBL4975795', '2-({4-fluoro-2-[(3-methylcyclobutyl)sulfamoyl]phenyl}amino)-N,N-dimethylacetamide', None]	343.136591	0.91398	both	enamdisc	pluskal_enamine_5007_K18_id
MXSWHGGYQMNGKQ-UHFFFAOYSA-N	MXSWHGGYQMNGKQ	O=C1NCCCCC1Nc1nc(-c2ccccc2)ncc1	O=C1NCCCCC1Nc1nc(-c2ccccc2)ncc1	AKOS033059427	['AKOS033059427', 'Z1124133409', '3-[(2-phenylpyrimidin-4-yl)amino]azepan-2-one', 'AKOS033059427', '3-[(2-phenylpyrimidin-4-yl)amino]azepan-2-one', None]	282.148061	1.4635699999999996	positive	enamdisc	pluskal_enamine_5007_K18_id
RCYZMPNFWYKETI-UHFFFAOYSA-N	RCYZMPNFWYKETI	O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1	O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1	Z1575152133	['Z1575152133', 'N-[(4-chloropyridin-2-yl)methyl]-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetamide', 'Z1575152133', 'N-[(4-chloropyridin-2-yl)methyl]-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetamide', None]	300.077789	1.93236	both	enamdisc	pluskal_enamine_5007_K18_id
QVPUHRNVSYENOL-UHFFFAOYSA-N	QVPUHRNVSYENOL	C=CCOc1c(C(=O)NC(C)c2nc(Cc3ccccc3)no2)ccc(OC)c1	C=CCOc1c(C(=O)NC(C)c2nc(Cc3ccccc3)no2)ccc(OC)c1	Z1697075838	['Z1697075838', 'N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methoxy-2-(prop-2-en-1-yloxy)benzamide', 'Z1697075838', 'N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methoxy-2-(prop-2-en-1-yloxy)benzamide', None]	393.168856	2.5811400000000004	positive	enamdisc	pluskal_enamine_5007_K18_id
XBJKSIISECRENX-UHFFFAOYSA-N	XBJKSIISECRENX	CC(C1CCCCC1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O	CC(C1CCCCC1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O	Z2011666282	['Z2011666282', 'N-(1-cyclohexylethyl)-N-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'Z2011666282', 'N-(1-cyclohexylethyl)-N-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', None]	365.140927	3.0690500000000007	negative	enamdisc	pluskal_enamine_5007_K18_id
GXAPQXWLRHQQOV-UHFFFAOYSA-N	GXAPQXWLRHQQOV	Cc1ccc(CC(C)NC(=O)N2CCS(=O)(=O)CC2)s1	Cc1ccc(CC(C)NC(=O)N2CCS(=O)(=O)CC2)s1	Z1241918972	['Z1241918972', 'N-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', 'Z1241918972', 'N-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', None]	316.091534	1.3181	negative	enamdisc	pluskal_enamine_5007_K18_id
HYSPRRYDHQAPON-UHFFFAOYSA-N	HYSPRRYDHQAPON	Cc1c(S(=O)(=O)NC2CCNCC2)cnn1C	Cc1c(S(=O)(=O)NC2CCNCC2)cnn1C	Z2194426983	['Z2194426983', '1,5-dimethyl-N-(piperidin-4-yl)-1H-pyrazole-4-sulfonamide', 'Z2194426983', '1,5-dimethyl-N-(piperidin-4-yl)-1H-pyrazole-4-sulfonamide', None]	258.115047	-0.4038999999999992	positive	enamdisc	pluskal_enamine_5007_K19_id
OOEHJLSODDEZGY-UHFFFAOYSA-N	OOEHJLSODDEZGY	O=C(O)c1ccc(OCC(O)CN2CCOc3ccccc3C2)cc1	O=C(O)c1ccc(OCC(O)CN2CCOc3ccccc3C2)cc1	Z2482923603	['Z2482923603', '4-[2-hydroxy-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propoxy]benzoic acid', 'Z2482923603', '4-[2-hydroxy-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propoxy]benzoic acid', None]	343.141973	0.9848600000000004	positive	enamdisc	pluskal_enamine_5007_K19_id
SDMYYPHFHCGOMD-UHFFFAOYSA-N	SDMYYPHFHCGOMD	Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12	Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12	Z3414842022	['Z3414842022', '6-fluoro-8-(4-{3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl}piperidine-1-carbonyl)quinoline', 'Z3414842022', '6-fluoro-8-(4-{3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl}piperidine-1-carbonyl)quinoline', None]	393.196489	2.35456	positive	enamdisc	pluskal_enamine_5007_K19_id
AKWHKGVABRXHGP-UHFFFAOYSA-N	AKWHKGVABRXHGP	O=C(Cc1nn(CC(F)(F)F)cc1)Nc1c(O)cccn1	O=C(Cc1nn(CC(F)(F)F)cc1)Nc1c(O)cccn1	Z2967880960	['Z2967880960', 'N-(3-hydroxypyridin-2-yl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]acetamide', 'Z2967880960', 'N-(3-hydroxypyridin-2-yl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]acetamide', None]	300.08341	0.8294699999999997	positive	enamdisc	pluskal_enamine_5007_K19_id
PUEUWURAOFDUNA-UHFFFAOYSA-N	PUEUWURAOFDUNA	O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1Cc1ccc(F)cc1	O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1Cc1ccc(F)cc1	Z740498132	['Z740498132', '4-(2-{2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one', 'Z740498132', '4-(2-{2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one', None]	365.153955	3.200450000000002	positive	enamdisc	pluskal_enamine_5007_K19_id
SJUBENOXAAQRNJ-UHFFFAOYSA-N	SJUBENOXAAQRNJ	Cc1ccccc1C1CCN(C(=O)c2nccnc2N)C1	Cc1ccccc1C1CCN(C(=O)c2nccnc2N)C1	Z1007019916	['Z1007019916', '3-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrazin-2-amine', 'Z1007019916', '3-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrazin-2-amine', None]	282.148061	1.45218	positive	enamdisc	pluskal_enamine_5007_K19_id
FLNBLPMMCGBKKE-UHFFFAOYSA-N	FLNBLPMMCGBKKE	O=C(CN1C(=O)c2ccccc2C(F)(F)C1=O)Nc1ccccc1	O=C(CN1C(=O)c2ccccc2C(F)(F)C1=O)Nc1ccccc1	Z1641035268	['Z1641035268', '2-(4,4-difluoro-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-phenylacetamide', 'Z1641035268', '2-(4,4-difluoro-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-phenylacetamide', None]	330.081599	1.90947	both	enamdisc	pluskal_enamine_5007_K19_id
JPRXOLUNQMMOKQ-UHFFFAOYSA-N	JPRXOLUNQMMOKQ	Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1	Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1	AKOS026805544	['AKOS026805544', 'Z1295694062', '1-{[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-3-carboxylic acid', 'AKOS026805544', '1-{[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-3-carboxylic acid', None]	316.103477	2.4621900000000005	both	enamdisc	pluskal_enamine_5007_K19_id
ZAWNZCYXFUCSHG-UHFFFAOYSA-N	ZAWNZCYXFUCSHG	NC(=O)c1cc(Cl)c(N2CCC(c3ccccn3)CC2)nc1	NC(=O)c1cc(Cl)c(N2CCC(c3ccccn3)CC2)nc1	AKOS033386302	['AKOS033386302', '5-chloro-6-[4-(pyridin-2-yl)piperidin-1-yl]pyridine-3-carboxamide', 'AKOS033386302', '5-chloro-6-[4-(pyridin-2-yl)piperidin-1-yl]pyridine-3-carboxamide', None]	316.109089	2.12287	positive	enamdisc	pluskal_enamine_5007_K20_id
CCZKJPCANPJGIN-UHFFFAOYSA-N	CCZKJPCANPJGIN	O=C1CCCCCN1CC(=O)N1CCCCC1CCO	O=C1CCCCCN1CC(=O)N1CCCCC1CCO	Z352859352	['Z352859352', '1-{2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl}azepan-2-one', 'Z352859352', '1-{2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl}azepan-2-one', None]	282.194343	1.1525	positive	enamdisc	pluskal_enamine_5007_K20_id
JYULXJBSFJJZOZ-UHFFFAOYSA-N	JYULXJBSFJJZOZ	CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N	CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N	N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1-methyl-1H-pyrazole-3-carboxamide	"['N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1-methyl-1H-pyrazole-3-carboxamide'
 'Oprea1_501539' 'CHEMBL5182835' 'AKOS003750378'
 'N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methyl-1H-pyrazole-3-carboxamide'
 'AK-968/41172245' 'F5094-0226'
 'N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-1-methyl-1H-pyrazole-3-carboxamide'
 'N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide']"	300.104482	2.13093	both	enamdisc	pluskal_enamine_5007_K20_id
BVWIYGHUMONGFU-MRVPVSSYSA-N	BVWIYGHUMONGFU	Cc1c(OCC(F)F)cc(NC(=O)C(C)N)cc1	Cc1c(OCC(F)F)cc(NC(=O)[C@@H](C)N)cc1	Z2436649315	['Z2436649315', '(2R)-2-amino-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]propanamide', 'Z2436649315', '(2R)-2-amino-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]propanamide', None]	258.117984	1.02689	both	enamdisc	pluskal_enamine_5007_K20_id
XRMCLBBZHJDUDI-UHFFFAOYSA-N	XRMCLBBZHJDUDI	CS(=O)(=O)N1CCN(c2nc(C3CCCCC3)ns2)CC1	CS(=O)(=O)N1CCN(c2nc(C3CCCCC3)ns2)CC1	Z2370481206	['Z2370481206', '1-(3-cyclohexyl-1,2,4-thiadiazol-5-yl)-4-methanesulfonylpiperazine', 'Z2370481206', '1-(3-cyclohexyl-1,2,4-thiadiazol-5-yl)-4-methanesulfonylpiperazine', None]	330.118418	1.2320799999999994	positive	enamdisc	pluskal_enamine_5007_K20_id
ADBJOMTYSFGMFT-UHFFFAOYSA-N	ADBJOMTYSFGMFT	Cc1c(CCC(=O)N2CCOCC2c2ccccc2)c(=O)[nH]c(=O)[nH]1	Cc1c(CCC(=O)N2CCOCC2c2ccccc2)c(=O)[nH]c(=O)[nH]1	Z1276291414	['Z1276291414', '6-methyl-5-[3-oxo-3-(3-phenylmorpholin-4-yl)propyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z1276291414', '6-methyl-5-[3-oxo-3-(3-phenylmorpholin-4-yl)propyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	343.153206	2.53997	both	enamdisc	pluskal_enamine_5007_K20_id
WMPRBDVGYZXWES-UHFFFAOYSA-N	WMPRBDVGYZXWES	Cn1cc2OC3(CCN(C(=O)c4ccc(-c5cnco5)cc4)CC3)CC(O)c2n1	Cn1cc2OC3(CCN(C(=O)c4ccc(-c5cnco5)cc4)CC3)CC(O)c2n1	2'-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'-ol	"[""2'-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'-ol""]"	394.164105	1.61415	both	enamdisc	pluskal_enamine_5007_K20_id
JZSCDLVXWRVNNY-UHFFFAOYSA-N	JZSCDLVXWRVNNY	Cc1c(-n2ccc(C(=O)N3CCc4ccccc4C3CO)n2)ccc(F)c1	Cc1c(-n2ccc(C(=O)N3CCc4ccccc4C3CO)n2)ccc(F)c1	Z1727366661	['Z1727366661', '{2-[1-(4-fluoro-2-methylphenyl)-1H-pyrazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methanol', 'Z1727366661', '{2-[1-(4-fluoro-2-methylphenyl)-1H-pyrazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methanol', None]	365.153955	2.642870000000001	positive	enamdisc	pluskal_enamine_5007_K20_id
BOISNOOXFJINJK-UHFFFAOYSA-N	BOISNOOXFJINJK	CCNCCNC(=O)c1ccccc1OC(F)F	CCNCCNC(=O)c1ccccc1OC(F)F	AKOS006113099	"['AKOS006113099' '2-(difluoromethoxy)-N-[2-(ethylamino)ethyl]benzamide'
 'Z994851912']"	258.117984	1.1101799999999993	positive	enamdisc	pluskal_enamine_5007_K21_id
PMMBSTFHDDYYOE-UHFFFAOYSA-N	PMMBSTFHDDYYOE	Cc1nn(C)c(N2CCC(NC(=O)c3cnc(N(C)C)cn3)C2=O)c1	Cc1nn(C)c(N2CCC(NC(=O)c3cnc(N(C)C)cn3)C2=O)c1	Z1626723495	['Z1626723495', 'N-[1-(1,3-dimethyl-1H-pyrazol-5-yl)-2-oxopyrrolidin-3-yl]-5-(dimethylamino)pyrazine-2-carboxamide', 'Z1626723495', 'N-[1-(1,3-dimethyl-1H-pyrazol-5-yl)-2-oxopyrrolidin-3-yl]-5-(dimethylamino)pyrazine-2-carboxamide', None]	343.175673	-0.7508199999999976	positive	enamdisc	pluskal_enamine_5007_K21_id
IPNSOVZNWBSOMC-UHFFFAOYSA-N	IPNSOVZNWBSOMC	CNC1CCCN(C(=O)c2c(N3CCCC3)ccc(S(=O)(=O)N(C)C)c2)C1	CNC1CCCN(C(=O)c2c(N3CCCC3)ccc(S(=O)(=O)N(C)C)c2)C1	Z2446486784	['Z2446486784', 'N,N-dimethyl-3-[3-(methylamino)piperidine-1-carbonyl]-4-(pyrrolidin-1-yl)benzene-1-sulfonamide', 'Z2446486784', 'N,N-dimethyl-3-[3-(methylamino)piperidine-1-carbonyl]-4-(pyrrolidin-1-yl)benzene-1-sulfonamide', None]	394.203862	0.8177700000000014	positive	enamdisc	pluskal_enamine_5007_K21_id
KPXOQSQASYDTLQ-SECBINFHSA-N	KPXOQSQASYDTLQ	COc1ccccc1S(=O)(=O)NC(=O)C1CC1(C)C	COc1ccccc1S(=O)(=O)NC(=O)[C@H]1CC1(C)C	(1S)-N-(2-methoxybenzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxamide	['(1S)-N-(2-methoxybenzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxamide']	283.087829	0.97578	both	enamdisc	pluskal_enamine_5007_K21_id
MXODUCXZNQQDRO-UHFFFAOYSA-N	MXODUCXZNQQDRO	COc1cccc(CN(C)C(=O)c2ncc(C(=O)O)cc2)c1	COc1cccc(CN(C)C(=O)c2ncc(C(=O)O)cc2)c1	AKOS034252459	['AKOS034252459', 'Z370791508', '6-[(3-Methoxyphenyl)methyl-methylcarbamoyl]pyridine-3-carboxylic acid', '6-{[(3-methoxyphenyl)methyl](methyl)carbamoyl}pyridine-3-carboxylic acid', 'AKOS034252459', '6-{[(3-methoxyphenyl)methyl](methyl)carbamoyl}pyridine-3-carboxylic acid', None]	300.111007	1.43406	both	enamdisc	pluskal_enamine_5007_K21_id
BIPHKJXHCXOLKI-UHFFFAOYSA-N	BIPHKJXHCXOLKI	CCC1(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)CCOCC1	CCC1(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)CCOCC1	Z1541129387	['Z1541129387', 'N-(4-ethyloxan-4-yl)-5-methyl-4-sulfamoylfuran-2-carboxamide', 'Z1541129387', 'N-(4-ethyloxan-4-yl)-5-methyl-4-sulfamoylfuran-2-carboxamide', None]	316.109293	0.70699	both	enamdisc	pluskal_enamine_5007_K21_id
DOIZEJLAUOQLMY-UHFFFAOYSA-N	DOIZEJLAUOQLMY	CCn1c(C2CCN(c3c4sccc4ncn3)CC2)n[nH]c1=O	CCn1c(C2CCN(c3c4sccc4ncn3)CC2)n[nH]c1=O	Z2094759165	['Z2094759165', '4-ethyl-3-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one', 'Z2094759165', '4-ethyl-3-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	330.12628	2.01615	positive	enamdisc	pluskal_enamine_5007_K21_id
IAGCHMSJCASFSZ-UHFFFAOYSA-N	IAGCHMSJCASFSZ	COC(C(=O)Nc1c2c(-c3ccccc3)nn(C)c2n[nH]1)c1cn(C)nc1	COC(C(=O)Nc1c2c(-c3ccccc3)nn(C)c2n[nH]1)c1cn(C)nc1	Z1987003861	['Z1987003861', '2-methoxy-2-(1-methyl-1H-pyrazol-4-yl)-N-{6-methyl-4-phenyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}acetamide', 'Z1987003861', '2-methoxy-2-(1-methyl-1H-pyrazol-4-yl)-N-{6-methyl-4-phenyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}acetamide', None]	365.160023	0.7793399999999993	both	enamdisc	pluskal_enamine_5007_K21_id
BPASTSCQGPTWDY-UHFFFAOYSA-N	BPASTSCQGPTWDY	COCc1ncc(-c2noc(-c3ccccc3)n2)c(N)n1	COCc1ncc(-c2noc(-c3ccccc3)n2)c(N)n1	Z1689126565	['Z1689126565', '2-(methoxymethyl)-5-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrimidin-4-amine', 'Z1689126565', '2-(methoxymethyl)-5-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrimidin-4-amine', None]	283.106925	0.7268399999999999	positive	enamdisc	pluskal_enamine_5007_K22_id
IOKYNFAMKLUAJA-UHFFFAOYSA-N	IOKYNFAMKLUAJA	CCOC1CC2(CCN(S(=O)(=O)CCc3cc4c(cc3)OCC4)C2)C1	CCOC1CC2(CCN(S(=O)(=O)CCc3cc4c(cc3)OCC4)C2)C1	Z2069959720	['Z2069959720', '6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethanesulfonyl]-2-ethoxy-6-azaspiro[3.4]octane', 'Z2069959720', '6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethanesulfonyl]-2-ethoxy-6-azaspiro[3.4]octane', None]	365.166079	1.81297	positive	enamdisc	pluskal_enamine_5007_K22_id
SLEFRNSMBNSQOT-UHFFFAOYSA-N	SLEFRNSMBNSQOT	COc1c(C)ccc(CC(=O)N2CCOCC2c2c(C)[nH]nc2C)c1	COc1c(C)ccc(CC(=O)N2CCOCC2c2c(C)[nH]nc2C)c1	Z1553127294	['Z1553127294', '1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholin-4-yl]-2-(3-methoxy-4-methylphenyl)ethan-1-one', 'Z1553127294', '1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholin-4-yl]-2-(3-methoxy-4-methylphenyl)ethan-1-one', None]	343.189592	1.7501999999999995	positive	enamdisc	pluskal_enamine_5007_K22_id
VPCUDOSCAQMHMX-UHFFFAOYSA-N	VPCUDOSCAQMHMX	Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21	Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21	AKOS033755560	['AKOS033755560', 'Z2068063241', '1-(3,5-dimethyl-1,2-oxazole-4-amido)-2,3-dihydro-1H-indene-1-carboxylic acid', 'AKOS033755560', '1-(3,5-dimethyl-1,2-oxazole-4-amido)-2,3-dihydro-1H-indene-1-carboxylic acid', None]	300.111007	1.6739899999999996	both	enamdisc	pluskal_enamine_5007_K22_id
KHLKFWBNGALGQC-AOOOYVTPSA-N	KHLKFWBNGALGQC	CCn1c(-c2ccn[nH]2)nnc1N1CC2CCC2C1	CCn1c(-c2ccn[nH]2)nnc1N1C[C@H]2CC[C@H]2C1	Z3010228314	['Z3010228314', '(1R,5S)-3-[4-ethyl-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.0]heptane', 'Z3010228314', '(1R,5S)-3-[4-ethyl-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.0]heptane', None]	258.159295	0.7736699999999994	positive	enamdisc	pluskal_enamine_5007_K22_id
BPJKFCRTCMPAFW-UHFFFAOYSA-N	BPJKFCRTCMPAFW	Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O	Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O	AKOS034128665	['AKOS034128665', 'Z3024745162', 'N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-4-(2-oxo-1H-imidazol-3-yl)benzamide', 'N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-4-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzamide', 'AKOS034128665', 'N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-4-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzamide', None]	395.134202	-0.0357399999999999	both	enamdisc	pluskal_enamine_5007_K22_id
VEJZDDCDSHFLBA-UHFFFAOYSA-N	VEJZDDCDSHFLBA	CC(C)c1c(NCc2cnnn2C)cnn1-c1ccccc1Cl	CC(C)c1c(NCc2cnnn2C)cnn1-c1ccccc1Cl	1-(2-chlorophenyl)-N-[(1-methyl-1H-1,2,3-triazol-5-yl)methyl]-5-(propan-2-yl)-1H-pyrazol-4-amine	['1-(2-chlorophenyl)-N-[(1-methyl-1H-1,2,3-triazol-5-yl)methyl]-5-(propan-2-yl)-1H-pyrazol-4-amine']	330.135972	2.7096600000000004	positive	enamdisc	pluskal_enamine_5007_K22_id
DJSRCTUMBMHVMY-UHFFFAOYSA-N	DJSRCTUMBMHVMY	NCCC1CN(c2c3cn[nH]c3ncn2)c2ccccc21	NCCC1CN(c2c3cn[nH]c3ncn2)c2ccccc21	EN300-6495212	"['EN300-6495212'
 '2-(1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indol-3-yl)ethan-1-amine'
 '2260936-85-2' '2260936-92-1'
 '2-[1-(1H-Pyrazolo[3,4-d]pyrimidin-4-yl)-2,3-dihydroindol-3-yl]ethanamine;hydrochloride'
 'EN300-6731849'
 '2-(1-(1H-Pyrazolo[3,4-d]pyrimidin-4-yl)indolin-3-yl)ethanamine hydrochloride'
 '2-(1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indol-3-yl)ethan-1-amine hydrochloride']"	280.143645	0.69265	positive	enamdisc	pluskal_enamine_5007_K22_id
AAJDRFVCBCLUGH-UHFFFAOYSA-N	AAJDRFVCBCLUGH	O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1	O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1	Z332422544	['Z332422544', '2-(4-fluorophenyl)-N-phenylmorpholine-4-carboxamide', 'Z332422544', '2-(4-fluorophenyl)-N-phenylmorpholine-4-carboxamide', None]	300.127406	2.9957800000000017	both	enamdisc	pluskal_enamine_5007_L3_id
PKJUBLWXWXBJAI-KZULUSFZSA-N	PKJUBLWXWXBJAI	CCc1nn(C)cc1C(=O)N1CCC2CCC21c1nnc(C(C)C)o1	CCc1nn(C)cc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(C(C)C)o1	rac-(1R,5R)-2-(3-ethyl-1-methyl-1H-pyrazole-4-carbonyl)-1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]-2-azabicyclo[3.2.0]heptane	['rac-(1R,5R)-2-(3-ethyl-1-methyl-1H-pyrazole-4-carbonyl)-1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]-2-azabicyclo[3.2.0]heptane']	343.200825	2.4214600000000006	positive	enamdisc	pluskal_enamine_5007_L3_id
OFMXQBLGGLLHGE-UHFFFAOYSA-N	OFMXQBLGGLLHGE	CC(=O)N1CCCN(C(=O)Nc2nnc(C)s2)CC1	CC(=O)N1CCCN(C(=O)Nc2nnc(C)s2)CC1	Z410631390	['Z410631390', '4-acetyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide', 'Z410631390', '4-acetyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide', None]	283.110296	0.4972999999999997	both	enamdisc	pluskal_enamine_5007_L3_id
NLFQAOOZNPSFMW-UHFFFAOYSA-N	NLFQAOOZNPSFMW	CN1CCN(C(=O)CC2Oc3ccccc3NC2=O)C(c2ccccc2)C1	CN1CCN(C(=O)CC2Oc3ccccc3NC2=O)C(c2ccccc2)C1	Z167222668	['Z167222668', '2-[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one', 'Z167222668', '2-[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one', None]	365.173942	1.3937699999999988	positive	enamdisc	pluskal_enamine_5007_L3_id
DBBMUUQRJIOPPM-UHFFFAOYSA-N	DBBMUUQRJIOPPM	CC(C)C(NC(=O)c1cccc(=O)n1C)c1nc(C2CC2)no1	CC(C)C(NC(=O)c1cccc(=O)n1C)c1nc(C2CC2)no1	Z1521945577	['Z1521945577', 'N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-methyl-6-oxo-1,6-dihydropyridine-2-carboxamide', 'Z1521945577', 'N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-methyl-6-oxo-1,6-dihydropyridine-2-carboxamide', None]	316.15354	2.508560000000001	both	enamdisc	pluskal_enamine_5007_L3_id
DIEAKWHNENQOAP-UHFFFAOYSA-N	DIEAKWHNENQOAP	Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F	Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F	Z1531579151	['Z1531579151', 'N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-2-(oxolan-2-yl)morpholine-4-carboxamide', 'Z1531579151', 'N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-2-(oxolan-2-yl)morpholine-4-carboxamide', None]	330.150347	1.3340799999999997	both	enamdisc	pluskal_enamine_5007_L3_id
JECONZIFTWTDBG-UHFFFAOYSA-N	JECONZIFTWTDBG	COc1c(F)cc(C2=NOC(CNC(=O)c3c(-c4ccncc4)[nH]nc3)C2)cc1	COc1c(F)cc(C2=NOC(CNC(=O)c3c(-c4ccncc4)[nH]nc3)C2)cc1	N-{[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-4-carboxamide	['N-{[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-4-carboxamide']	395.139368	1.59055	both	enamdisc	pluskal_enamine_5007_L3_id
XLYZAYDOBGBDOR-UHFFFAOYSA-N	XLYZAYDOBGBDOR	CCn1cc(-c2c(C(=O)N3CCCC3)cn[nH]2)cn1	CCn1cc(-c2c(C(=O)N3CCCC3)cn[nH]2)cn1	Z1745625400	"['Z1745625400', ""1'-ethyl-4-(pyrrolidine-1-carbonyl)-1H,1'H-3,4'-bipyrazole"", 'Z1745625400', ""1'-ethyl-4-(pyrrolidine-1-carbonyl)-1H,1'H-3,4'-bipyrazole"", None]"	259.14331	1.0943699999999998	positive	enamdisc	pluskal_enamine_5007_L3_id
WJGMGGVAHHMQAL-UHFFFAOYSA-N	WJGMGGVAHHMQAL	CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1	CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1	Z1455016587	['Z1455016587', '4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine', 'Z1455016587', '4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine', None]	330.151432	1.8386899999999995	positive	enamdisc	pluskal_enamine_5007_L4_id
QIYULMCTAZOOIT-UHFFFAOYSA-N	QIYULMCTAZOOIT	CCc1nn(C)cc1NC(=O)Nc1cc2c(cc1)OC(C)(C)O2	CCc1nn(C)cc1NC(=O)Nc1cc2c(cc1)OC(C)(C)O2	1-(2,2-dimethyl-1,3-dioxaindan-5-yl)-3-(3-ethyl-1-methyl-1H-pyrazol-4-yl)urea	['1-(2,2-dimethyl-1,3-dioxaindan-5-yl)-3-(3-ethyl-1-methyl-1H-pyrazol-4-yl)urea']	316.15354	1.3930500000000003	both	enamdisc	pluskal_enamine_5007_L4_id
CCRMHNXYBYQHPY-UHFFFAOYSA-N	CCRMHNXYBYQHPY	Brc1ccccc1Cc1nn(Cc2noc(-c3ccccc3)n2)nn1	Brc1ccccc1Cc1nn(Cc2noc(-c3ccccc3)n2)nn1	Z1554263186	['Z1554263186', '5-[(2-bromophenyl)methyl]-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2H-1,2,3,4-tetrazole', 'Z1554263186', '5-[(2-bromophenyl)methyl]-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2H-1,2,3,4-tetrazole', None]	396.033421	2.58055	positive	enamdisc	pluskal_enamine_5007_L4_id
OZODVJHJYSAAIR-UHFFFAOYSA-N	OZODVJHJYSAAIR	CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c(C2CCOC2)[nH]nc1	CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c(C2CCOC2)[nH]nc1	Z1755573009	['Z1755573009', 'N-[(adamantan-1-yl)methyl]-N-methyl-3-(oxolan-3-yl)-1H-pyrazole-4-carboxamide', 'Z1755573009', 'N-[(adamantan-1-yl)methyl]-N-methyl-3-(oxolan-3-yl)-1H-pyrazole-4-carboxamide', None]	343.225977	3.0925800000000017	both	enamdisc	pluskal_enamine_5007_L4_id
SKZKHXCBPVNOTH-UHFFFAOYSA-N	SKZKHXCBPVNOTH	CC(CN)C(=O)Nc1cccc(Cn2cncn2)c1	CC(CN)C(=O)Nc1cccc(Cn2cncn2)c1	AKOS011963885	['AKOS011963885', 'Z994996946', '3-amino-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide', '3-amino-2-methyl-N-{3-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}propanamide', 'AKOS011963885', '3-amino-2-methyl-N-{3-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}propanamide', None]	259.14331	0.4243799999999995	both	enamdisc	pluskal_enamine_5007_L4_id
RLPDNIWBBORCPY-UHFFFAOYSA-N	RLPDNIWBBORCPY	O=C(Nc1noc2c1CCCC2)C1CC1c1ccc(F)cc1	O=C(Nc1noc2c1CCCC2)C1CC1c1ccc(F)cc1	Z2987481752	['Z2987481752', '2-(4-fluorophenyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)cyclopropane-1-carboxamide', 'Z2987481752', '2-(4-fluorophenyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)cyclopropane-1-carboxamide', None]	300.127406	2.889960000000001	both	enamdisc	pluskal_enamine_5007_L4_id
QPCNEHQEUTWXEO-UHFFFAOYSA-N	QPCNEHQEUTWXEO	Cc1c(C(C)NS(=O)(=O)c2cn(C)nc2)cnn1C	Cc1c(C(C)NS(=O)(=O)c2cn(C)nc2)cnn1C	Z416342938	['Z416342938', 'N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazole-4-sulfonamide', 'Z416342938', 'N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazole-4-sulfonamide', None]	283.110296	0.2840899999999993	both	enamdisc	pluskal_enamine_5007_L4_id
MXLCSDXVFJBDJZ-UHFFFAOYSA-N	MXLCSDXVFJBDJZ	CN(C)c1ccc(C2(C(=O)NCCN3CCS(=O)(=O)CC3)CC2)cc1	CN(C)c1ccc(C2(C(=O)NCCN3CCS(=O)(=O)CC3)CC2)cc1	Z2218980678	['Z2218980678', '1-[4-(dimethylamino)phenyl]-N-[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]cyclopropane-1-carboxamide', 'Z2218980678', '1-[4-(dimethylamino)phenyl]-N-[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]cyclopropane-1-carboxamide', None]	365.177313	0.1954800000000012	positive	enamdisc	pluskal_enamine_5007_L4_id
SXDXYAUMBOSIFA-UHFFFAOYSA-N	SXDXYAUMBOSIFA	CC1Oc2ccccc2OC1C(=O)NCc1ccccc1	CC1Oc2ccccc2OC1C(=O)NCc1ccccc1	ChemDiv1_008461	['ChemDiv1_008461', 'Oprea1_748227', 'HMS611A13', 'AKOS000549323', 'SR-01000473243', 'SR-01000473243-1', 'Z54645751', 'N-benzyl-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide', 'ChemDiv1_008461', 'N-benzyl-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide', None]	283.120843	1.55177	positive	enamdisc	pluskal_enamine_5007_L5_id
OCMOQJUPUSTZKX-UHFFFAOYSA-N	OCMOQJUPUSTZKX	Cc1ccc(CC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)cc1	Cc1ccc(CC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)cc1	AKOS025482804	['AKOS025482804', 'Z1444106728', '2-{4-[2-(4-methylphenyl)acetyl]piperazine-1-carbonyl}cyclopropane-1-carboxylic acid', 'AKOS025482804', '2-{4-[2-(4-methylphenyl)acetyl]piperazine-1-carbonyl}cyclopropane-1-carboxylic acid', None]	330.157957	0.8196000000000001	both	enamdisc	pluskal_enamine_5007_L5_id
OWMPTKKVQZOEMI-UHFFFAOYSA-N	OWMPTKKVQZOEMI	Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)CC2)c2ccccc2n1C	Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)CC2)c2ccccc2n1C	Z2042731786	['Z2042731786', '1-{4-[(1,2-dimethyl-1H-indol-3-yl)sulfonyl]piperazin-1-yl}-2-methylpropan-2-ol', 'Z2042731786', '1-{4-[(1,2-dimethyl-1H-indol-3-yl)sulfonyl]piperazin-1-yl}-2-methylpropan-2-ol', None]	365.177313	0.97278	positive	enamdisc	pluskal_enamine_5007_L5_id
JBVBXEYVENBJEF-UONOGXRCSA-N	JBVBXEYVENBJEF	COc1c(C)c(C(=O)NC2CCCC2Oc2c[nH]nc2)cnc1	COc1c(C)c(C(=O)N[C@H]2CCC[C@H]2Oc2c[nH]nc2)cnc1	Z2766141073	['Z2766141073', '5-methoxy-4-methyl-N-[(1S,2R)-2-(1H-pyrazol-4-yloxy)cyclopentyl]pyridine-3-carboxamide', 'Z2766141073', '5-methoxy-4-methyl-N-[(1S,2R)-2-(1H-pyrazol-4-yloxy)cyclopentyl]pyridine-3-carboxamide', None]	316.153541	0.8173799999999993	positive	enamdisc	pluskal_enamine_5007_L5_id
SFHQLXBQTGQUIE-UHFFFAOYSA-N	SFHQLXBQTGQUIE	CC(NC(=O)N1CCCC1c1ccccc1)C(=O)N1CCCCC1C	CC(NC(=O)N1CCCC1c1ccccc1)C(=O)N1CCCCC1C	AKOS032991259	['AKOS032991259', 'Z1025237176', 'N-[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-phenylpyrrolidine-1-carboxamide', 'AKOS032991259', 'N-[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-phenylpyrrolidine-1-carboxamide', None]	343.225977	3.267890000000002	positive	enamdisc	pluskal_enamine_5007_L5_id
RMDFGUFJKGCBFQ-UHFFFAOYSA-N	RMDFGUFJKGCBFQ	CC(C(=O)Nc1cc2c(CCOC2)nc1)c1cc(F)ccc1	CC(C(=O)Nc1cc2c(CCOC2)nc1)c1cc(F)ccc1	AKOS033462118	['AKOS033462118', 'Z1608445930', '2-(3-fluorophenyl)-N-{5H,7H,8H-pyrano[4,3-b]pyridin-3-yl}propanamide', 'AKOS033462118', '2-(3-fluorophenyl)-N-{5H,7H,8H-pyrano[4,3-b]pyridin-3-yl}propanamide', None]	300.127406	2.4908600000000005	both	enamdisc	pluskal_enamine_5007_L5_id
ZQIRNLDWBQKCSO-UHFFFAOYSA-N	ZQIRNLDWBQKCSO	Cc1cc(C(=O)Nc2c(N(C)C)nccc2)nn1C	Cc1cc(C(=O)Nc2c(N(C)C)nccc2)nn1C	Z736916740	['Z736916740', 'N-[2-(dimethylamino)pyridin-3-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide', 'Z736916740', 'N-[2-(dimethylamino)pyridin-3-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide', None]	259.14331	0.5711799999999996	positive	enamdisc	pluskal_enamine_5007_L5_id
AUEYPJRUTMRTQW-UHFFFAOYSA-N	AUEYPJRUTMRTQW	Cc1ccc(-c2n[nH]c(C(=O)N(C)C3CCN(C(=O)c4c(C)oc(C)c4)C3)c2)o1	Cc1ccc(-c2n[nH]c(C(=O)N(C)C3CCN(C(=O)c4c(C)oc(C)c4)C3)c2)o1	N-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide	['N-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide']	396.179755	2.521090000000001	both	enamdisc	pluskal_enamine_5007_L5_id
KKTIFEVPOSJZFO-UHFFFAOYSA-N	KKTIFEVPOSJZFO	CC(NC1CCCC1c1cc(C(F)(F)F)ccc1)c1nnnn1C1CC1	CC(NC1CCCC1c1cc(C(F)(F)F)ccc1)c1nnnn1C1CC1	N-[1-(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-amine	['N-[1-(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-amine']	365.18273	3.8495700000000026	both	enamdisc	pluskal_enamine_5007_L6_id
WJWOOYMPFBCRSD-UHFFFAOYSA-N	WJWOOYMPFBCRSD	CCOc1ncc(S(=O)(=O)NCC(=O)O)cc1	CCOc1ncc(S(=O)(=O)NCC(=O)O)cc1	AKOS026282135	['AKOS026282135', 'Z1738000022', '2-(6-ethoxypyridine-3-sulfonamido)acetic acid', 'AKOS026282135', '2-(6-ethoxypyridine-3-sulfonamido)acetic acid', None]	260.046692	-0.7272199999999998	both	enamdisc	pluskal_enamine_5007_L6_id
LJOPNKWNNMTGHL-UHFFFAOYSA-N	LJOPNKWNNMTGHL	COc1cccc(CNC(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)c1	COc1cccc(CNC(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)c1	Z744032566	['Z744032566', 'N1-benzyl-N4-[(3-methoxyphenyl)methyl]-N1-methylpiperazine-1,4-dicarboxamide', 'Z744032566', 'N1-benzyl-N4-[(3-methoxyphenyl)methyl]-N1-methylpiperazine-1,4-dicarboxamide', None]	396.216141	2.20257	both	enamdisc	pluskal_enamine_5007_L6_id
NFFRJGSTCZIRJR-UHFFFAOYSA-N	NFFRJGSTCZIRJR	O=C(C1CCC1)N1CCCC1Cn1cnc2ccccc21	O=C(C1CCC1)N1CCCC1Cn1cnc2ccccc21	Z1518708892	['Z1518708892', '1-[(1-cyclobutanecarbonylpyrrolidin-2-yl)methyl]-1H-1,3-benzodiazole', 'Z1518708892', '1-[(1-cyclobutanecarbonylpyrrolidin-2-yl)methyl]-1H-1,3-benzodiazole', None]	283.168462	2.398980000000001	positive	enamdisc	pluskal_enamine_5007_L6_id
AWUHVVBCGGQEMQ-UHFFFAOYSA-N	AWUHVVBCGGQEMQ	CC1CC(C)CN(S(=O)(=O)N2CCC(N3CCCCC3)CC2)C1	CC1CC(C)CN(S(=O)(=O)N2CCC(N3CCCCC3)CC2)C1	Z736589678	"['Z736589678', ""1'-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-1,4'-bipiperidine"", 'Z736589678', ""1'-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-1,4'-bipiperidine"", None]"	343.229348	2.1594	positive	enamdisc	pluskal_enamine_5007_L6_id
IIDQBCBWRXPQOI-UHFFFAOYSA-N	IIDQBCBWRXPQOI	Cc1ccc(CNC(=O)c2nn(C)c3c2cc(F)cc3)n1C	Cc1ccc(CNC(=O)c2nn(C)c3c2cc(F)cc3)n1C	Z3308828543	['Z3308828543', 'N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]-5-fluoro-1-methyl-1H-indazole-3-carboxamide', 'Z3308828543', 'N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]-5-fluoro-1-methyl-1H-indazole-3-carboxamide', None]	300.138639	1.69677	positive	enamdisc	pluskal_enamine_5007_L6_id
PZIGSSDUVQKDAB-UHFFFAOYSA-N	PZIGSSDUVQKDAB	CCOc1ccc(NC(=O)N2CCCC(c3nnc(C)o3)C2)cc1	CCOc1ccc(NC(=O)N2CCCC(c3nnc(C)o3)C2)cc1	AKOS033923102	"['AKOS033923102' 'Z2474422076'
 'N-(4-ethoxyphenyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide']"	330.169191	2.23578	positive	enamdisc	pluskal_enamine_5007_L6_id
QNUJDTQZLJFYMV-UHFFFAOYSA-N	QNUJDTQZLJFYMV	Cc1noc(C)c1CN(C)C(=O)C1(c2cc(F)ccc2)CCC1	Cc1noc(C)c1CN(C)C(=O)C1(c2cc(F)ccc2)CCC1	Z375641798	['Z375641798', 'N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide', 'Z375641798', 'N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide', None]	316.158706	3.2920000000000025	positive	enamdisc	pluskal_enamine_5007_L6_id
BSJQMMDUDWHERM-UHFFFAOYSA-N	BSJQMMDUDWHERM	NC(=O)c1n[nH]c(C2CCCN(C(=O)c3cnc(N4CCCCCC4)cc3)C2)c1	NC(=O)c1n[nH]c(C2CCCN(C(=O)c3cnc(N4CCCCCC4)cc3)C2)c1	Z1269677372	['Z1269677372', '3-{1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-1H-pyrazole-5-carboxamide', 'Z1269677372', '3-{1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-1H-pyrazole-5-carboxamide', None]	396.227374	1.7590599999999994	both	enamdisc	pluskal_enamine_5007_L7_id
PSBNGBNVEPQLGD-UHFFFAOYSA-N	PSBNGBNVEPQLGD	CNC(=O)C1CCN(C(=O)COc2cc3c(cc2)CCCC3)CC1	CNC(=O)C1CCN(C(=O)COc2cc3c(cc2)CCCC3)CC1	Z1437137967	"['Z1437137967'
 'N-methyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]piperidine-4-carboxamide']"	330.194343	1.3569700000000002	positive	enamdisc	pluskal_enamine_5007_L7_id
LWKTUPDREHQQGM-UHFFFAOYSA-N	LWKTUPDREHQQGM	Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nnn1C1CCNCC1	Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nnn1C1CCNCC1	Z2433451348	['Z2433451348', 'N-(adamantan-1-yl)-5-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide', 'Z2433451348', 'N-(adamantan-1-yl)-5-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide', None]	343.237211	2.1002	positive	enamdisc	pluskal_enamine_5007_L7_id
PRYJSTROIKQCQV-UHFFFAOYSA-N	PRYJSTROIKQCQV	Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1	Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1	Z2015084937	['Z2015084937', '1-{2-[3-(3-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1H-indole-3-carboxamide', 'Z2015084937', '1-{2-[3-(3-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1H-indole-3-carboxamide', None]	365.185175	1.58537	both	enamdisc	pluskal_enamine_5007_L7_id
DECWLNWUJLTMSZ-QMMMGPOBSA-N	DECWLNWUJLTMSZ	CC(NC(=O)c1noc(-c2ccccc2)c1)C(=O)O	C[C@H](NC(=O)c1noc(-c2ccccc2)c1)C(=O)O	(5-Phenylisoxazole-3-carbonyl)-L-alanine	['(5-Phenylisoxazole-3-carbonyl)-L-alanine', 'Z756426730', '(2S)-2-[(5-phenyl-1,2-oxazol-3-yl)formamido]propanoic acid', '(5-Phenylisoxazole-3-carbonyl)-L-alanine', '(2S)-2-[(5-phenyl-1,2-oxazol-3-yl)formamido]propanoic acid', None]	260.079707	1.10977	negative	enamdisc	pluskal_enamine_5007_L7_id
BRHJGLNPPVUHDP-UHFFFAOYSA-N	BRHJGLNPPVUHDP	O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2	O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2	AKOS008954257	['AKOS008954257', 'Z54616479', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1H-indol-3-yl)acetamide', 'N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(1H-indol-3-yl)acetamide', 'AKOS008954257', 'N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(1H-indol-3-yl)acetamide', None]	283.168462	1.4376699999999996	both	enamdisc	pluskal_enamine_5007_L7_id
IAEUAIAIIFPMKX-UHFFFAOYSA-N	IAEUAIAIIFPMKX	CN1CCC2(CCCN2C(=O)c2c3nc[nH]c3cc(F)c2)CC1	CN1CCC2(CCCN2C(=O)c2c3nc[nH]c3cc(F)c2)CC1	Z1567027300	['Z1567027300', '1-(6-fluoro-1H-1,3-benzodiazole-4-carbonyl)-8-methyl-1,8-diazaspiro[4.5]decane', 'Z1567027300', '1-(6-fluoro-1H-1,3-benzodiazole-4-carbonyl)-8-methyl-1,8-diazaspiro[4.5]decane', None]	316.16994	1.91927	both	enamdisc	pluskal_enamine_5007_L7_id
OVGMJKZQVHQFBC-UHFFFAOYSA-N	OVGMJKZQVHQFBC	O=C(NC1CCC(CO)CC1)c1coc(-c2ccccc2)n1	O=C(NC1CCC(CO)CC1)c1coc(-c2ccccc2)n1	Z1522270408	['Z1522270408', '2-phenyl-N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-1,3-oxazole-4-carboxamide', 'Z1522270408', '2-phenyl-N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-1,3-oxazole-4-carboxamide', None]	300.147393	2.1877699999999995	positive	enamdisc	pluskal_enamine_5007_L7_id
YMOCJHRAUCGFGZ-UHFFFAOYSA-N	YMOCJHRAUCGFGZ	COc1c(O)cc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1	COc1c(O)cc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1	Z445877824	['Z445877824', '1-(adamantan-1-yl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea', 'Z445877824', '1-(adamantan-1-yl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea', None]	330.194343	2.18927	both	enamdisc	pluskal_enamine_5007_L8_id
KIYGLHAOGBDCLA-UHFFFAOYSA-N	KIYGLHAOGBDCLA	NC(=O)C1(c2ccccc2)CCN(C(=O)COCC2CC2)CC1	NC(=O)C1(c2ccccc2)CCN(C(=O)COCC2CC2)CC1	Z1212332954	['Z1212332954', '1-[2-(cyclopropylmethoxy)acetyl]-4-phenylpiperidine-4-carboxamide', 'Z1212332954', '1-[2-(cyclopropylmethoxy)acetyl]-4-phenylpiperidine-4-carboxamide', None]	316.178693	1.4039899999999994	positive	enamdisc	pluskal_enamine_5007_L8_id
HMIIVKRSDSKGQZ-UHFFFAOYSA-N	HMIIVKRSDSKGQZ	CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1	CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1	Z1952140517	['Z1952140517', 'N-[3-(4-chlorophenyl)cyclobutyl]-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide', '4-(2-hydroxy-2-methylpropyl)-N-[(1r,3r)-3-(4-chlorophenyl)cyclobutyl]piperazine-1-carboxamide', 'Z1952140517', '4-(2-hydroxy-2-methylpropyl)-N-[(1r,3r)-3-(4-chlorophenyl)cyclobutyl]piperazine-1-carboxamide', None]	365.187005	2.629390000000001	both	enamdisc	pluskal_enamine_5007_L8_id
ICMZISVXDUDEOI-UHFFFAOYSA-N	ICMZISVXDUDEOI	CC(=O)N1CCN(S(=O)(=O)CCC2CC2)CC1	CC(=O)N1CCN(S(=O)(=O)CCC2CC2)CC1	Z1530190826	['Z1530190826', '1-[4-(2-cyclopropylethanesulfonyl)piperazin-1-yl]ethan-1-one', 'Z1530190826', '1-[4-(2-cyclopropylethanesulfonyl)piperazin-1-yl]ethan-1-one', None]	260.119463	0.2803999999999995	positive	enamdisc	pluskal_enamine_5007_L8_id
LGRSEOVSPIENOG-UHFFFAOYSA-N	LGRSEOVSPIENOG	COc1ccccc1NC(=O)Cn1cnc2c(c(-c3cccs3)cs2)c1=O	COc1ccccc1NC(=O)Cn1cnc2c(c(-c3cccs3)cs2)c1=O	Z79399147	['Z79399147', 'N-(2-methoxyphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide', 'N-(2-methoxyphenyl)-2-[4-oxo-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetamide', 'Z79399147', 'N-(2-methoxyphenyl)-2-[4-oxo-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetamide', None]	397.055483	3.082230000000002	positive	enamdisc	pluskal_enamine_5007_L8_id
ASWYSEAFNKHHSD-UHFFFAOYSA-N	ASWYSEAFNKHHSD	CN1C(=O)NC2(CCN(C(=O)c3cc4c(cc3)ncs4)CC2)C1=O	CN1C(=O)NC2(CCN(C(=O)c3cc4c(cc3)ncs4)CC2)C1=O	Z1548041034	"['Z1548041034'
 '8-(1,3-Benzothiazole-6-carbonyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione']"	344.094311	0.9695699999999996	both	enamdisc	pluskal_enamine_5007_L8_id
DQFJHQZHOBAWNV-UHFFFAOYSA-N	DQFJHQZHOBAWNV	CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1	CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1	Z1577325986	['Z1577325986', '3-ethyl-3-methyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]morpholine', 'Z1577325986', '3-ethyl-3-methyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]morpholine', None]	300.158626	1.6636799999999998	positive	enamdisc	pluskal_enamine_5007_L8_id
PDUGGDGRILRJMI-UHFFFAOYSA-N	PDUGGDGRILRJMI	Cc1c(F)cccc1S(=O)(=O)NCCc1conc1	Cc1c(F)cccc1S(=O)(=O)NCCc1conc1	Z3009205967	['Z3009205967', '3-fluoro-2-methyl-N-[2-(1,2-oxazol-4-yl)ethyl]benzene-1-sulfonamide', 'Z3009205967', '3-fluoro-2-methyl-N-[2-(1,2-oxazol-4-yl)ethyl]benzene-1-sulfonamide', None]	284.063091	1.42569	negative	enamdisc	pluskal_enamine_5007_L8_id
AQXMFFJRKWGGRJ-UHFFFAOYSA-N	AQXMFFJRKWGGRJ	CC1CC1c1nc(-c2ccccc2OC(F)(F)F)no1	CC1CC1c1nc(-c2ccccc2OC(F)(F)F)no1	Z1683396682	['Z1683396682', '5-(2-methylcyclopropyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole', 'Z1683396682', '5-(2-methylcyclopropyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole', None]	284.077262	2.861460000000002	positive	enamdisc	pluskal_enamine_5007_L9_id
CGSOREHXPUWWAO-UHFFFAOYSA-N	CGSOREHXPUWWAO	CC(=O)N1CCN(C(=O)c2c3CCCc3co2)CC12CCCCC2	CC(=O)N1CCN(C(=O)c2c3CCCc3co2)CC12CCCCC2	Z2073515608	['Z2073515608', '1-(4-{4H,5H,6H-cyclopenta[c]furan-1-carbonyl}-1,4-diazaspiro[5.5]undecan-1-yl)ethan-1-one', 'Z2073515608', '1-(4-{4H,5H,6H-cyclopenta[c]furan-1-carbonyl}-1,4-diazaspiro[5.5]undecan-1-yl)ethan-1-one', None]	330.194343	2.611370000000001	positive	enamdisc	pluskal_enamine_5007_L9_id
OKJNDWRSXHGKRN-UHFFFAOYSA-N	OKJNDWRSXHGKRN	CC(C)c1c(-c2ccccc2)nc(C2CCCN2S(=O)(=O)c2ccccn2)o1	CC(C)c1c(-c2ccccc2)nc(C2CCCN2S(=O)(=O)c2ccccn2)o1	Z1527170197	['Z1527170197', '2-({2-[4-phenyl-5-(propan-2-yl)-1,3-oxazol-2-yl]pyrrolidin-1-yl}sulfonyl)pyridine', 'Z1527170197', '2-({2-[4-phenyl-5-(propan-2-yl)-1,3-oxazol-2-yl]pyrrolidin-1-yl}sulfonyl)pyridine', None]	397.146013	3.788350000000002	positive	enamdisc	pluskal_enamine_5007_L9_id
VFXQWOKYBNSJEX-UHFFFAOYSA-N	VFXQWOKYBNSJEX	CC(=O)N1CCC(Nc2nn3c(C4CC4)nnc3cc2)CC1	CC(=O)N1CCC(Nc2nn3c(C4CC4)nnc3cc2)CC1	Z1168169241	['Z1168169241', '1-[4-({3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)piperidin-1-yl]ethan-1-one', 'Z1168169241', '1-[4-({3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)piperidin-1-yl]ethan-1-one', None]	300.169859	0.7749699999999995	both	enamdisc	pluskal_enamine_5007_L9_id
ZECOQJITIZWJLL-UHFFFAOYSA-N	ZECOQJITIZWJLL	Cc1nc(C(=O)NC(C)(C)c2noc(C)n2)ccc1	Cc1nc(C(=O)NC(C)(C)c2noc(C)n2)ccc1	Z1128763805	['Z1128763805', '6-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]pyridine-2-carboxamide', 'Z1128763805', '6-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]pyridine-2-carboxamide', None]	260.127326	1.5277	positive	enamdisc	pluskal_enamine_5007_L9_id
RNYWTQXKAJTHTO-UHFFFAOYSA-N	RNYWTQXKAJTHTO	CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O	CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O	Z1529346973	['Z1529346973', 'N-(2-cyclopropyl-1-hydroxypropan-2-yl)-2-{7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetamide', 'Z1529346973', 'N-(2-cyclopropyl-1-hydroxypropan-2-yl)-2-{7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetamide', None]	365.231456	1.4003999999999992	both	enamdisc	pluskal_enamine_5007_L9_id
AYXIEOOGNHFBQF-UHFFFAOYSA-N	AYXIEOOGNHFBQF	Cn1nccc1CN(C(=O)c1cc2c([nH]1)c(C(=O)O)cs2)C1CC1	Cn1nccc1CN(C(=O)c1cc2c([nH]1)c(C(=O)O)cs2)C1CC1	Z3388747048	['Z3388747048', '5-{cyclopropyl[(1-methyl-1H-pyrazol-5-yl)methyl]carbamoyl}-4H-thieno[3,2-b]pyrrole-3-carboxylic acid', 'Z3388747048', '5-{cyclopropyl[(1-methyl-1H-pyrazol-5-yl)methyl]carbamoyl}-4H-thieno[3,2-b]pyrrole-3-carboxylic acid', None]	344.094311	1.87335	both	enamdisc	pluskal_enamine_5007_L9_id
SNPBVNJQEFCNCZ-UHFFFAOYSA-N	SNPBVNJQEFCNCZ	COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1	COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1	Z4327152973	['Z4327152973', 'N-({4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]phenyl}methyl)-3,3-dimethylbutanamide', 'Z4327152973', 'N-({4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]phenyl}methyl)-3,3-dimethylbutanamide', None]	316.189926	2.16667	both	enamdisc	pluskal_enamine_5007_L9_id
MKMGJTSUDCHAJW-UHFFFAOYSA-N	MKMGJTSUDCHAJW	CCC(=O)N1CCC(NS(=O)(=O)c2cc(Cl)cnc2)C1	CCC(=O)N1CCC(NS(=O)(=O)c2cc(Cl)cnc2)C1	Z1514186426	['Z1514186426', '5-chloro-N-(1-propanoylpyrrolidin-3-yl)pyridine-3-sulfonamide', 'Z1514186426', '5-chloro-N-(1-propanoylpyrrolidin-3-yl)pyridine-3-sulfonamide', None]	317.06009	0.9161900000000004	both	enamdisc	pluskal_enamine_5007_L10_id
FRMFYSRIROWBHA-UHFFFAOYSA-N	FRMFYSRIROWBHA	Cn1ccc(=O)c(C(=O)NC2CCCC3(CC3)C2)c1	Cn1ccc(=O)c(C(=O)NC2CCCC3(CC3)C2)c1	Z2964833071	['Z2964833071', '1-methyl-4-oxo-N-spiro[2.5]octan-7-ylpyridine-3-carboxamide', '1-methyl-4-oxo-N-{spiro[2.5]octan-5-yl}-1,4-dihydropyridine-3-carboxamide', 'Z2964833071', '1-methyl-4-oxo-N-{spiro[2.5]octan-5-yl}-1,4-dihydropyridine-3-carboxamide', None]	260.152478	2.683080000000001	positive	enamdisc	pluskal_enamine_5007_L10_id
AESYCUQIOQZTLE-UHFFFAOYSA-N	AESYCUQIOQZTLE	COCC(=O)Nc1ccccc1NC(=O)c1ccccc1	COCC(=O)Nc1ccccc1NC(=O)c1ccccc1	Z396217476	['Z396217476', 'N-[2-(2-methoxyacetamido)phenyl]benzamide', 'Z396217476', 'N-[2-(2-methoxyacetamido)phenyl]benzamide', None]	284.116092	1.7078699999999998	both	enamdisc	pluskal_enamine_5007_L10_id
ZQIYCNRBKIXGNA-UHFFFAOYSA-N	ZQIYCNRBKIXGNA	CN(C1CCc2ccccc21)S(=O)(=O)c1ccc(C(=O)O)cc1	CN(C1CCc2ccccc21)S(=O)(=O)c1ccc(C(=O)O)cc1	Z271529028	['Z271529028', '4-[(2,3-dihydro-1H-inden-1-yl)(methyl)sulfamoyl]benzoic acid', 'Z271529028', '4-[(2,3-dihydro-1H-inden-1-yl)(methyl)sulfamoyl]benzoic acid', None]	331.087829	2.42066	negative	enamdisc	pluskal_enamine_5007_L10_id
LZZIOJMBFQNUGA-UHFFFAOYSA-N	LZZIOJMBFQNUGA	O=C(NC1CCC(F)(F)CC1)NC1CCOc2c1cccc2Cl	O=C(NC1CCC(F)(F)CC1)NC1CCOc2c1cccc2Cl	Z1537955956	['Z1537955956', '1-(8-chloro-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(4,4-difluorocyclohexyl)urea', 'Z1537955956', '1-(8-chloro-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(4,4-difluorocyclohexyl)urea', None]	344.110312	3.5235800000000017	both	enamdisc	pluskal_enamine_5007_L10_id
BJTGEBLSHFZZHA-UHFFFAOYSA-N	BJTGEBLSHFZZHA	CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2	CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2	Z1781514210	['Z1781514210', 'N-(6-bromo-3,4-dihydro-2H-1-benzopyran-4-yl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide', 'Z1781514210', 'N-(6-bromo-3,4-dihydro-2H-1-benzopyran-4-yl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide', None]	366.057905	1.83638	positive	enamdisc	pluskal_enamine_5007_L10_id
JZSBHSQZYMMNMY-UHFFFAOYSA-N	JZSBHSQZYMMNMY	CN(C)C(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)CC1	CN(C)C(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)CC1	AKOS017226026	['AKOS017226026', 'Z442986570', '4-N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide', 'N4-{5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide', 'AKOS017226026', 'N4-{5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide', None]	397.157246	2.3929400000000003	both	enamdisc	pluskal_enamine_5007_L10_id
IUAZPALZYUGJOF-UHFFFAOYSA-N	IUAZPALZYUGJOF	CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1	CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1	1-{2-[(butylcarbamoyl)amino]-2-oxoethyl}-3-hydroxypiperidine-3-carboxamide	['1-{2-[(butylcarbamoyl)amino]-2-oxoethyl}-3-hydroxypiperidine-3-carboxamide']	300.179755	-1.0754999999999977	both	enamdisc	pluskal_enamine_5007_L10_id
MGQLSEPDCDXRJV-BDAKNGLRSA-N	MGQLSEPDCDXRJV	COc1c(F)cc(S(=O)(=O)NC2CCC(C(=O)O)C2)cc1	COc1c(F)cc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1	rac-(1R,3S)-3-(3-fluoro-4-methoxybenzenesulfonamido)cyclopentane-1-carboxylic acid	['rac-(1R,3S)-3-(3-fluoro-4-methoxybenzenesulfonamido)cyclopentane-1-carboxylic acid']	317.073322	0.7954799999999995	both	enamdisc	pluskal_enamine_5007_L11_id
ZCXWSEVLXKGMQB-UHFFFAOYSA-N	ZCXWSEVLXKGMQB	CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1	CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1	Z25990145	['Z25990145', 'N-ethyl-2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)acetamide', 'N-ethyl-2-[N-(2-methoxyphenyl)-4-fluorobenzenesulfonamido]acetamide', 'Z25990145', 'N-ethyl-2-[N-(2-methoxyphenyl)-4-fluorobenzenesulfonamido]acetamide', None]	366.104956	1.21467	positive	enamdisc	pluskal_enamine_5007_L11_id
GGFBACZYGHLFGP-UHFFFAOYSA-N	GGFBACZYGHLFGP	Cc1c(S(=O)(=O)N2CC3CCCC(N)C3C2)cn[nH]1	Cc1c(S(=O)(=O)N2CC3CCCC(N)C3C2)cn[nH]1	Z1652743548	['Z1652743548', '2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-octahydro-1H-isoindol-4-amine', 'Z1652743548', '2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-octahydro-1H-isoindol-4-amine', None]	284.130697	0.3033000000000007	both	enamdisc	pluskal_enamine_5007_L11_id
VCRDMWPGCXHWJA-UHFFFAOYSA-N	VCRDMWPGCXHWJA	Cc1ccc(C(C)N(C)C(=O)NCc2cc(C)nn2C)cc1	Cc1ccc(C(C)N(C)C(=O)NCc2cc(C)nn2C)cc1	Z2044082295	['Z2044082295', '3-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea', 'Z2044082295', '3-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea', None]	300.195011	2.720700000000001	positive	enamdisc	pluskal_enamine_5007_L11_id
PZXMMLDMYBUUNK-SJCJKPOMSA-N	PZXMMLDMYBUUNK	CC(C)c1nnc(C23CCC2CCN3C(=O)c2nn(CCC(F)(F)F)cc2)o1	CC(C)c1nnc([C@]23CC[C@H]2CCN3C(=O)c2nn(CCC(F)(F)F)cc2)o1	Z3799774908	['Z3799774908', 'rac-(1R,5R)-1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[1-(3,3,3-trifluoropropyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[3.2.0]heptane', 'Z3799774908', 'rac-(1R,5R)-1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[1-(3,3,3-trifluoropropyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[3.2.0]heptane', None]	397.17256	3.329170000000002	positive	enamdisc	pluskal_enamine_5007_L11_id
XWFLTDVJCLEDAC-UHFFFAOYSA-N	XWFLTDVJCLEDAC	CN(C(=O)C1NCc2ncncc21)C1CCCCC1	CN(C(=O)C1NCc2ncncc21)C1CCCCC1	Z3018961580	['Z3018961580', 'N-cyclohexyl-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide', 'Z3018961580', 'N-cyclohexyl-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide', None]	260.163711	1.3025799999999992	positive	enamdisc	pluskal_enamine_5007_L11_id
QPANHMATTZBKOF-UWVGGRQHSA-N	QPANHMATTZBKOF	Cn1nc(-c2ccccc2)c2c(NC(=O)C3CC3C(F)F)[nH]nc21	Cn1nc(-c2ccccc2)c2c(NC(=O)[C@H]3C[C@@H]3C(F)F)[nH]nc21	Z2013621305	['Z2013621305', '(1S,2S)-2-(difluoromethyl)-N-{6-methyl-4-phenyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}cyclopropane-1-carboxamide', 'Z2013621305', '(1S,2S)-2-(difluoromethyl)-N-{6-methyl-4-phenyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}cyclopropane-1-carboxamide', None]	331.124467	1.6140499999999998	both	enamdisc	pluskal_enamine_5007_L11_id
KCGOMOPYOJXFSS-UHFFFAOYSA-N	KCGOMOPYOJXFSS	COc1ccc2nc(C3CC3)cc(C(=O)N3CC[S+]([O-])CC3)c2c1	COc1ccc2nc(C3CC3)cc(C(=O)N3CC[S+]([O-])CC3)c2c1	Z1498163948	['Z1498163948', '4-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1lambda4-thiomorpholin-1-one', 'Z1498163948', '4-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1lambda4-thiomorpholin-1-one', None]	344.119463	1.32505	positive	enamdisc	pluskal_enamine_5007_L11_id
KAKOQRCDURDKRU-UHFFFAOYSA-N	KAKOQRCDURDKRU	CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1	CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1	Z278978154	['Z278978154', '4-fluoro-N-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]benzenesulfonamide', '4-fluoro-N-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]benzene-1-sulfonamide', 'Z278978154', '4-fluoro-N-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]benzene-1-sulfonamide', None]	344.120606	1.0234900000000002	both	enamdisc	pluskal_enamine_5007_L12_id
IFUKPWSHYOHWJL-UHFFFAOYSA-N	IFUKPWSHYOHWJL	CC(C)Oc1nccnc1N1CCCC1c1cnccc1	CC(C)Oc1nccnc1N1CCCC1c1cnccc1	Z1687417926	['Z1687417926', '2-(propan-2-yloxy)-3-[2-(pyridin-3-yl)pyrrolidin-1-yl]pyrazine', 'Z1687417926', '2-(propan-2-yloxy)-3-[2-(pyridin-3-yl)pyrrolidin-1-yl]pyrazine', None]	284.163711	2.10257	positive	enamdisc	pluskal_enamine_5007_L12_id
VFZUKRPUHJGOMZ-UHFFFAOYSA-N	VFZUKRPUHJGOMZ	Cc1c(C(=O)NC2C(=O)NCCC2C)nc(-c2ccccc2F)o1	Cc1c(C(=O)NC2C(=O)NCCC2C)nc(-c2ccccc2F)o1	Z1995508706	['Z1995508706', '2-(2-fluorophenyl)-5-methyl-N-(4-methyl-2-oxopiperidin-3-yl)-1,3-oxazole-4-carboxamide', 'Z1995508706', '2-(2-fluorophenyl)-5-methyl-N-(4-methyl-2-oxopiperidin-3-yl)-1,3-oxazole-4-carboxamide', None]	331.13322	1.5540799999999997	positive	enamdisc	pluskal_enamine_5007_L12_id
MCGKLQQODCKMTE-SWLSCSKDSA-N	MCGKLQQODCKMTE	O=C1CCC(NC(=O)c2cc(Cl)c[nH]2)C(c2ccccc2)N1	O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1	rac-4-chloro-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide	['rac-4-chloro-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide']	317.093104	2.30838	both	enamdisc	pluskal_enamine_5007_L12_id
JWCKAYBYAAXJBP-MRXNPFEDSA-N	JWCKAYBYAAXJBP	CCNC(C)CNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21	CCN[C@H](C)CNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21	Z2451743650	['Z2451743650', '2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-N-[(2R)-2-(ethylamino)propyl]benzamide', 'Z2451743650', '2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-N-[(2R)-2-(ethylamino)propyl]benzamide', None]	397.182398	2.4977600000000004	positive	enamdisc	pluskal_enamine_5007_L12_id
WNLVOXVCONXOBT-UHFFFAOYSA-N	WNLVOXVCONXOBT	Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O	Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O	AKOS009039758	['AKOS009039758', 'Z115606550', '2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid', '2-(N-methyl-1,3,5-trimethyl-1H-pyrazole-4-sulfonamido)acetic acid', 'AKOS009039758', '2-(N-methyl-1,3,5-trimethyl-1H-pyrazole-4-sulfonamido)acetic acid', None]	261.078327	-0.4753899999999996	both	enamdisc	pluskal_enamine_5007_L12_id
RIBAFRCRZQSPRU-UHFFFAOYSA-N	RIBAFRCRZQSPRU	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2	AKOS034596595	['AKOS034596595', 'Z806852838', 'N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide', 'AKOS034596595', 'N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide', None]	366.157957	1.59276	both	enamdisc	pluskal_enamine_5007_L12_id
GBCGEJDNZAMRBU-UHFFFAOYSA-N	GBCGEJDNZAMRBU	CCC1CN(C(=O)c2c(C)cc(Br)o2)CCO1	CCC1CN(C(=O)c2c(C)cc(Br)o2)CCO1	Z641124962	['Z641124962', '4-(5-bromo-3-methylfuran-2-carbonyl)-2-ethylmorpholine', 'Z641124962', '4-(5-bromo-3-methylfuran-2-carbonyl)-2-ethylmorpholine', None]	301.031355	2.4921000000000006	positive	enamdisc	pluskal_enamine_5007_L12_id
AXTWKZNTBAPXFK-UHFFFAOYSA-N	AXTWKZNTBAPXFK	NC(=O)c1cc(NC(=O)NCCOc2ccc(F)cc2)ccc1	NC(=O)c1cc(NC(=O)NCCOc2ccc(F)cc2)ccc1	Z412149626	['Z412149626', '3-({[2-(4-fluorophenoxy)ethyl]carbamoyl}amino)benzamide', 'Z412149626', '3-({[2-(4-fluorophenoxy)ethyl]carbamoyl}amino)benzamide', None]	317.11757	1.22737	both	enamdisc	pluskal_enamine_5007_L13_id
JWGCAFUBDRKMJP-UHFFFAOYSA-N	JWGCAFUBDRKMJP	COCC(OC)C(=O)N1CCC(CSc2nc(C)cs2)CC1	COCC(OC)C(=O)N1CCC(CSc2nc(C)cs2)CC1	Z3215989501	['Z3215989501', '2,3-dimethoxy-1-(4-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}piperidin-1-yl)propan-1-one', 'Z3215989501', '2,3-dimethoxy-1-(4-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}piperidin-1-yl)propan-1-one', None]	344.122835	2.2809	positive	enamdisc	pluskal_enamine_5007_L13_id
OISIOCPODCAFGS-UHFFFAOYSA-N	OISIOCPODCAFGS	CSCC(C)C(=O)N1CCOCC1CC(=O)O	CSCC(C)C(=O)N1CCOCC1CC(=O)O	AKOS026762073	['AKOS026762073', 'Z1988531421', '2-{4-[2-methyl-3-(methylsulfanyl)propanoyl]morpholin-3-yl}acetic acid', 'AKOS026762073', '2-{4-[2-methyl-3-(methylsulfanyl)propanoyl]morpholin-3-yl}acetic acid', None]	261.103479	0.6875999999999998	both	enamdisc	pluskal_enamine_5007_L13_id
WJVCHAWUPWFPKU-UHFFFAOYSA-N	WJVCHAWUPWFPKU	CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1	CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1	Z2023294009	['Z2023294009', 'N-[2-(dimethylamino)-1H-1,3-benzodiazol-5-yl]-5-(morpholin-4-yl)pyridine-3-carboxamide', 'Z2023294009', 'N-[2-(dimethylamino)-1H-1,3-benzodiazol-5-yl]-5-(morpholin-4-yl)pyridine-3-carboxamide', None]	366.180424	0.487840000000001	both	enamdisc	pluskal_enamine_5007_L13_id
INOCXYORMNTABE-UHFFFAOYSA-N	INOCXYORMNTABE	COc1c(OC)cc2CN(C(C)c3ccc(C(=O)O)o3)CCc2c1	COc1c(OC)cc2CN(C(C)c3ccc(C(=O)O)o3)CCc2c1	Z1304054746	['Z1304054746', '5-[1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]furan-2-carboxylic acid', 'Z1304054746', '5-[1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]furan-2-carboxylic acid', None]	331.141973	1.97064	both	enamdisc	pluskal_enamine_5007_L13_id
IXSMRUHRRGVWRB-UHFFFAOYSA-N	IXSMRUHRRGVWRB	O=C(CN1CCCN(c2nc(Cc3ccc(F)cc3)ncc2)CC1)N1CCCC1	O=C(CN1CCCN(c2nc(Cc3ccc(F)cc3)ncc2)CC1)N1CCCC1	CHEMBL5009757	['CHEMBL5009757', 'AKOS033813171', 'Z2233951973', '2-[4-[2-[(4-Fluorophenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone', '2-(4-{2-[(4-fluorophenyl)methyl]pyrimidin-4-yl}-1,4-diazepan-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one', 'CHEMBL5009757', '2-(4-{2-[(4-fluorophenyl)methyl]pyrimidin-4-yl}-1,4-diazepan-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one', None]	397.227789	1.85097	positive	enamdisc	pluskal_enamine_5007_L13_id
CMWIUCFRASQFQG-UHFFFAOYSA-N	CMWIUCFRASQFQG	CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1	CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1	Z1518691377	['Z1518691377', 'N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)phenyl]cyclopentanecarboxamide', 'Z1518691377', 'N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)phenyl]cyclopentanecarboxamide', None]	284.163711	2.34746	both	enamdisc	pluskal_enamine_5007_L13_id
DYNDXKCLCWWVGO-UHFFFAOYSA-N	DYNDXKCLCWWVGO	CC(Cc1ccco1)NS(=O)(=O)c1cc(F)c(F)cc1	CC(Cc1ccco1)NS(=O)(=O)c1cc(F)c(F)cc1	F6089-0664	['F6089-0664', 'Z369313358', '3,4-difluoro-N-(1-(furan-2-yl)propan-2-yl)benzenesulfonamide', '3,4-difluoro-N-[1-(furan-2-yl)propan-2-yl]benzene-1-sulfonamide', 'F6089-0664', '3,4-difluoro-N-[1-(furan-2-yl)propan-2-yl]benzene-1-sulfonamide', None]	301.058421	2.3045800000000005	missing	enamdisc	pluskal_enamine_5007_L13_id
LRUUKUNPLXNBOO-UHFFFAOYSA-N	LRUUKUNPLXNBOO	O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1	O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1	Z1507265720	['Z1507265720', 'N-[2-(cyclopent-1-en-1-yl)ethyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide', 'Z1507265720', 'N-[2-(cyclopent-1-en-1-yl)ethyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide', None]	366.205576	3.691270000000003	positive	enamdisc	pluskal_enamine_5007_L14_id
HAGVFBNWCSWGBP-UHFFFAOYSA-N	HAGVFBNWCSWGBP	CC(NC(=O)N1CCCC1)c1ccc(-n2ccnc2)cc1	CC(NC(=O)N1CCCC1)c1ccc(-n2ccnc2)cc1	Z339709152	['Z339709152', 'N-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}pyrrolidine-1-carboxamide', 'Z339709152', 'N-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}pyrrolidine-1-carboxamide', None]	284.163711	2.4939800000000005	positive	enamdisc	pluskal_enamine_5007_L14_id
JXGPSVUZJYKWKU-UHFFFAOYSA-N	JXGPSVUZJYKWKU	COc1c(Cl)cc(NC(=O)N(C)CC(N)=O)c(OC)c1	COc1c(Cl)cc(NC(=O)N(C)CC(N)=O)c(OC)c1	2-{[(5-chloro-2,4-dimethoxyphenyl)carbamoyl](methyl)amino}acetamide	['2-{[(5-chloro-2,4-dimethoxyphenyl)carbamoyl](methyl)amino}acetamide']	301.082934	0.0007700000000002	missing	enamdisc	pluskal_enamine_5007_L14_id
FRIFWDPIQOXHIZ-UHFFFAOYSA-N	FRIFWDPIQOXHIZ	Cc1nn(C)cc1CCC(=O)N1CCc2c(cco2)C1C(=O)O	Cc1nn(C)cc1CCC(=O)N1CCc2c(cco2)C1C(=O)O	Z2755497026	['Z2755497026', '5-[3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid', 'Z2755497026', '5-[3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid', None]	317.137556	1.24588	both	enamdisc	pluskal_enamine_5007_L14_id
MOEIDXAVQBUOMQ-UHFFFAOYSA-N	MOEIDXAVQBUOMQ	Cc1nn(C)c(NC(=O)Nc2ccc(CS(C)(=O)=O)cc2)c1-c1ccccc1	Cc1nn(C)c(NC(=O)Nc2ccc(CS(C)(=O)=O)cc2)c1-c1ccccc1	3-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-1-[4-(methanesulfonylmethyl)phenyl]urea	['3-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-1-[4-(methanesulfonylmethyl)phenyl]urea']	398.141262	2.3334600000000005	negative	enamdisc	pluskal_enamine_5007_L14_id
QSGSXJFMYRFEOB-UHFFFAOYSA-N	QSGSXJFMYRFEOB	CC(C)c1c(C(=O)NC2(c3cc(F)ccc3)CCOCC2)occ1	CC(C)c1c(C(=O)NC2(c3cc(F)ccc3)CCOCC2)occ1	Z2043943226	['Z2043943226', 'N-[4-(3-fluorophenyl)oxan-4-yl]-3-(propan-2-yl)furan-2-carboxamide', 'Z2043943226', 'N-[4-(3-fluorophenyl)oxan-4-yl]-3-(propan-2-yl)furan-2-carboxamide', None]	331.158372	3.813670000000003	positive	enamdisc	pluskal_enamine_5007_L14_id
GLVRPSLTMRVQIV-UHFFFAOYSA-N	GLVRPSLTMRVQIV	CN(CC(=O)O)C(=O)C1(c2ccccc2)CCCC1	CN(CC(=O)O)C(=O)C1(c2ccccc2)CCCC1	AKOS005928476	['AKOS005928476', '2-[N-methyl-1-(1-phenylcyclopentyl)formamido]acetic acid', 'AKOS005928476', '2-[N-methyl-1-(1-phenylcyclopentyl)formamido]acetic acid', None]	261.136493	1.98669	both	enamdisc	pluskal_enamine_5007_L14_id
IZDQFOGZNOOXDS-UHFFFAOYSA-N	IZDQFOGZNOOXDS	Cc1nnc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)cc1	Cc1nnc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)cc1	Z4425340207	['Z4425340207', '6-methyl-N-{1-[1-(5-methylthiophene-2-carbonyl)azetidin-3-yl]ethyl}pyridazine-3-carboxamide', 'Z4425340207', '6-methyl-N-{1-[1-(5-methylthiophene-2-carbonyl)azetidin-3-yl]ethyl}pyridazine-3-carboxamide', None]	344.130697	1.8266	positive	enamdisc	pluskal_enamine_5007_L14_id
SFSXYYAHKRWQMO-UHFFFAOYSA-N	SFSXYYAHKRWQMO	CC1CSCC1NS(=O)(=O)c1cn2CCCCc2n1	CC1CSCC1NS(=O)(=O)c1cn2CCCCc2n1	Z2069820445	['Z2069820445', 'N-(4-methylthiolan-3-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-sulfonamide', 'N-(4-methylthiolan-3-yl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-sulfonamide', 'Z2069820445', 'N-(4-methylthiolan-3-yl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-sulfonamide', None]	301.091869	1.08648	positive	enamdisc	pluskal_enamine_5007_L15_id
VELSARARFBGGSC-UHFFFAOYSA-N	VELSARARFBGGSC	CC1(C)CN(S(=O)(=O)CC2CCC2)CCC1O	CC1(C)CN(S(=O)(=O)CC2CCC2)CCC1O	Z1779156060	['Z1779156060', '1-cyclobutylmethanesulfonyl-3,3-dimethylpiperidin-4-ol', 'Z1779156060', '1-cyclobutylmethanesulfonyl-3,3-dimethylpiperidin-4-ol', None]	261.139865	1.2090999999999998	missing	enamdisc	pluskal_enamine_5007_L15_id
GLZNVHJINKQISH-SNVBAGLBSA-N	GLZNVHJINKQISH	CCC(CO)NC(=O)Nc1ncc(S(=O)(=O)NC(C)(C)C)cc1	CC[C@H](CO)NC(=O)Nc1ncc(S(=O)(=O)NC(C)(C)C)cc1	1-[5-(tert-butylsulfamoyl)pyridin-2-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea	['1-[5-(tert-butylsulfamoyl)pyridin-2-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea']	344.151826	0.5621800000000006	both	enamdisc	pluskal_enamine_5007_L15_id
KASAGXNCLOHDDB-UHFFFAOYSA-N	KASAGXNCLOHDDB	CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1	CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1	Z2296073054	['Z2296073054', '1-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxylic acid', 'Z2296073054', '1-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxylic acid', None]	331.16444	1.57007	both	enamdisc	pluskal_enamine_5007_L15_id
BPZYBVZQMVUCJG-UHFFFAOYSA-N	BPZYBVZQMVUCJG	CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1	CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1	AKOS015513222	['AKOS015513222', 'Z1981814494', '1-(cyclopropanecarbonyl)-N-(2,3-dihydroxy-2-methylpropyl)piperidine-3-carboxamide', '1-cyclopropanecarbonyl-N-(2,3-dihydroxy-2-methylpropyl)piperidine-3-carboxamide', 'AKOS015513222', '1-cyclopropanecarbonyl-N-(2,3-dihydroxy-2-methylpropyl)piperidine-3-carboxamide', None]	284.173607	-0.5054999999999998	both	enamdisc	pluskal_enamine_5007_L15_id
BEGVTRYXDFYKPX-UHFFFAOYSA-N	BEGVTRYXDFYKPX	O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1	O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1	Z2793428632	['Z2793428632', '4-{8-oxa-2-azaspiro[4.5]decan-2-yl}-4-oxo-2-phenylbutanoic acid', 'Z2793428632', '4-{8-oxa-2-azaspiro[4.5]decan-2-yl}-4-oxo-2-phenylbutanoic acid', None]	317.162708	2.21929	both	enamdisc	pluskal_enamine_5007_L15_id
NIFZOJVCNNOVDC-UHFFFAOYSA-N	NIFZOJVCNNOVDC	O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1	O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1	AKOS033476209	['AKOS033476209', '4-{1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl}-1lambda6-thiomorpholine-1,1-dione', 'AKOS033476209', '4-{1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl}-1lambda6-thiomorpholine-1,1-dione', None]	398.14757	1.7349900000000005	positive	enamdisc	pluskal_enamine_5007_L15_id
DDIJZTOMWXKOKM-UHFFFAOYSA-N	DDIJZTOMWXKOKM	CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1	CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1	Z1625846199	['Z1625846199', 'N-{3-[1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperidin-3-yl]-1H-pyrazol-4-yl}acetamide', 'Z1625846199', 'N-{3-[1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperidin-3-yl]-1H-pyrazol-4-yl}acetamide', None]	366.205576	2.6494600000000004	both	enamdisc	pluskal_enamine_5007_L15_id
QYFSJACNZVZUPA-UHFFFAOYSA-N	QYFSJACNZVZUPA	Cc1ccc(CC(=O)N2CCN(CC(=O)Nc3nc4c(CCC4)s3)CC2)cc1	Cc1ccc(CC(=O)N2CCN(CC(=O)Nc3nc4c(CCC4)s3)CC2)cc1	AKOS032973529	['AKOS032973529', 'Z1003008648', 'N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-{4-[2-(4-methylphenyl)acetyl]piperazin-1-yl}acetamide', 'AKOS032973529', 'N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-{4-[2-(4-methylphenyl)acetyl]piperazin-1-yl}acetamide', None]	398.177647	1.6661699999999997	positive	enamdisc	pluskal_enamine_5007_L16_id
SWXKKHOIHPDGEF-UHFFFAOYSA-N	SWXKKHOIHPDGEF	O=C(NC1CCCc2c1ccc(=O)[nH]2)C1CCCN1	O=C(NC1CCCc2c1ccc(=O)[nH]2)C1CCCN1	Z2447785061	['Z2447785061', 'N-(2-oxo-1,2,5,6,7,8-hexahydroquinolin-5-yl)pyrrolidine-2-carboxamide', 'Z2447785061', 'N-(2-oxo-1,2,5,6,7,8-hexahydroquinolin-5-yl)pyrrolidine-2-carboxamide', None]	261.147727	1.4109699999999996	positive	enamdisc	pluskal_enamine_5007_L16_id
QVWOWIBAEIMZMH-UHFFFAOYSA-N	QVWOWIBAEIMZMH	Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CC(=O)N(C)C(C)C1	Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CC(=O)N(C)C(C)C1	Z2004913836	['Z2004913836', '4-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1,6-dimethylpiperazin-2-one', 'Z2004913836', '4-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1,6-dimethylpiperazin-2-one', None]	344.164854	1.5768	positive	enamdisc	pluskal_enamine_5007_L16_id
AISJFMPVWKQJBG-UHFFFAOYSA-N	AISJFMPVWKQJBG	CN(Cc1c(Cl)cc(F)cc1)C(=O)c1cnns1	CN(Cc1c(Cl)cc(F)cc1)C(=O)c1cnns1	Z1147921695	['Z1147921695', 'N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1,2,3-thiadiazole-5-carboxamide', 'Z1147921695', 'N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1,2,3-thiadiazole-5-carboxamide', None]	285.013889	2.493380000000001	missing	enamdisc	pluskal_enamine_5007_L16_id
IGWKSNSRCAXVME-UHFFFAOYSA-N	IGWKSNSRCAXVME	Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1	Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1	AKOS034616068	['AKOS034616068', 'Z826802058', 'N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide', 'N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(2-phenylacetyl)piperidine-3-carboxamide', 'AKOS034616068', 'N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(2-phenylacetyl)piperidine-3-carboxamide', None]	366.205576	1.7838599999999991	both	enamdisc	pluskal_enamine_5007_L16_id
PZNMEUXPXPJMKI-UHFFFAOYSA-N	PZNMEUXPXPJMKI	COCC1(C(=O)O)CCN(C(=O)c2cc3c(cc2)CCCC3)C1	COCC1(C(=O)O)CCN(C(=O)c2cc3c(cc2)CCCC3)C1	AKOS026788614	['AKOS026788614', 'Z2153604224', '3-(methoxymethyl)-1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)pyrrolidine-3-carboxylic acid', 'AKOS026788614', '3-(methoxymethyl)-1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)pyrrolidine-3-carboxylic acid', None]	317.162708	1.96457	both	enamdisc	pluskal_enamine_5007_L16_id
BRUOTCOTKCLLCH-UHFFFAOYSA-N	BRUOTCOTKCLLCH	COc1ccc(C(NC(=O)c2ncnc(C)c2)C(=O)O)cc1	COc1ccc(C(NC(=O)c2ncnc(C)c2)C(=O)O)cc1	Z1603598710	['Z1603598710', '2-(4-methoxyphenyl)-2-[(6-methylpyrimidin-4-yl)formamido]acetic acid', 'Z1603598710', '2-(4-methoxyphenyl)-2-[(6-methylpyrimidin-4-yl)formamido]acetic acid', None]	301.106256	0.72278	both	enamdisc	pluskal_enamine_5007_L16_id
QAFWLSUOXVRZFQ-UHFFFAOYSA-N	QAFWLSUOXVRZFQ	Cn1c(=O)c2c(ncc(NC(=O)CCC3CCNC3)c2)n(C)c1=O	Cn1c(=O)c2c(ncc(NC(=O)CCC3CCNC3)c2)n(C)c1=O	Z2464429033	['Z2464429033', 'N-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}-3-(pyrrolidin-3-yl)propanamide', 'Z2464429033', 'N-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}-3-(pyrrolidin-3-yl)propanamide', None]	331.16444	0.9511499999999996	both	enamdisc	pluskal_enamine_5007_L16_id
XHENWDTXRNFUFA-UHFFFAOYSA-N	XHENWDTXRNFUFA	CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O	CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O	AKOS011969552	['AKOS011969552', 'Z994989398', '2-methyl-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid', '3-[(4-methanesulfonylphenyl)formamido]-2-methylpropanoic acid', 'AKOS011969552', '3-[(4-methanesulfonylphenyl)formamido]-2-methylpropanoic acid', None]	285.067094	0.3778799999999999	negative	enamdisc	pluskal_enamine_5007_L17_id
YLGWZGCORMHGGH-UHFFFAOYSA-N	YLGWZGCORMHGGH	CC(C)N1CC(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2)CC1=O	CC(C)N1CC(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2)CC1=O	AKOS034089565	['AKOS034089565', '5-(4-fluorophenyl)-1-methyl-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide', 'AKOS034089565', '5-(4-fluorophenyl)-1-methyl-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide', None]	344.164854	1.5305699999999998	positive	enamdisc	pluskal_enamine_5007_L17_id
SFBPXFACHPZGSN-UHFFFAOYSA-N	SFBPXFACHPZGSN	CC(C)c1ncc(S(=O)(=O)N(CCC(=O)O)C2CC2)[nH]1	CC(C)c1ncc(S(=O)(=O)N(CCC(=O)O)C2CC2)[nH]1	Z1738977046	['Z1738977046', '3-[N-cyclopropyl-2-(propan-2-yl)-1H-imidazole-4-sulfonamido]propanoic acid', 'Z1738977046', '3-[N-cyclopropyl-2-(propan-2-yl)-1H-imidazole-4-sulfonamido]propanoic acid', None]	301.109627	0.9981799999999998	both	enamdisc	pluskal_enamine_5007_L17_id
LSTNARPFPZFXAK-UHFFFAOYSA-N	LSTNARPFPZFXAK	O=C(C1Cc2ccccc2CN1C(=O)Cc1ccc(C(F)F)cc1)N1CCCC1	O=C(C1Cc2ccccc2CN1C(=O)Cc1ccc(C(F)F)cc1)N1CCCC1	Z1504286254	['Z1504286254', '2-[4-(difluoromethyl)phenyl]-1-[3-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one', 'Z1504286254', '2-[4-(difluoromethyl)phenyl]-1-[3-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one', None]	398.180584	3.523760000000003	positive	enamdisc	pluskal_enamine_5007_L17_id
NRWDNKPUOAJLTN-UHFFFAOYSA-N	NRWDNKPUOAJLTN	O=C(c1nnc(-c2ncc(F)cc2)o1)N1CCCC1	O=C(c1nnc(-c2ncc(F)cc2)o1)N1CCCC1	5-fluoro-2-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]pyridine	['5-fluoro-2-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]pyridine']	262.086604	1.07197	positive	enamdisc	pluskal_enamine_5007_L17_id
YGIFOLPAKHMAER-UHFFFAOYSA-N	YGIFOLPAKHMAER	O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1	O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1	Z1953410908	['Z1953410908', '1-{4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one', 'Z1953410908', '1-{4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one', None]	331.169605	1.96818	both	enamdisc	pluskal_enamine_5007_L17_id
APIHKHPTOYJGIN-UHFFFAOYSA-N	APIHKHPTOYJGIN	CC1(O)CCCN(C(=O)NC2CCN(c3ccccc3)C2=O)C1	CC1(O)CCCN(C(=O)NC2CCN(c3ccccc3)C2=O)C1	Z1556316325	['Z1556316325', '3-hydroxy-3-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)piperidine-1-carboxamide', 'Z1556316325', '3-hydroxy-3-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)piperidine-1-carboxamide', None]	317.173942	0.9676899999999996	positive	enamdisc	pluskal_enamine_5007_L17_id
KOGLCDCJIYUWGR-UHFFFAOYSA-N	KOGLCDCJIYUWGR	CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1	CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1	Z1477425756	['Z1477425756', '1-(4-methylcyclohexyl)-5-oxo-N-(3-phenyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxamide', 'Z1477425756', '1-(4-methylcyclohexyl)-5-oxo-N-(3-phenyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxamide', None]	366.205576	2.681770000000001	both	enamdisc	pluskal_enamine_5007_L17_id
DRTYGGYHDCRXRM-UHFFFAOYSA-N	DRTYGGYHDCRXRM	Cc1nn(C)c(=O)c(C(=O)N2CCc3c2c(F)ccc3)c1C	Cc1nn(C)c(=O)c(C(=O)N2CCc3c2c(F)ccc3)c1C	Z1459486295	['Z1459486295', '4-(7-fluoro-2,3-dihydro-1H-indole-1-carbonyl)-2,5,6-trimethyl-2,3-dihydropyridazin-3-one', 'Z1459486295', '4-(7-fluoro-2,3-dihydro-1H-indole-1-carbonyl)-2,5,6-trimethyl-2,3-dihydropyridazin-3-one', None]	301.122655	2.03958	both	enamdisc	pluskal_enamine_5007_L18_id
SEGVVEZOAAZDLQ-UHFFFAOYSA-N	SEGVVEZOAAZDLQ	O=C(NCc1cc(O)ccc1)NC1CCN(C(=O)C2CC2)CC1	O=C(NCc1cc(O)ccc1)NC1CCN(C(=O)C2CC2)CC1	Z749933982	['Z749933982', '1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-[(3-hydroxyphenyl)methyl]urea', 'Z749933982', '1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-[(3-hydroxyphenyl)methyl]urea', None]	317.173942	1.0752799999999998	both	enamdisc	pluskal_enamine_5007_L18_id
ALXBJRLHDOHODE-UHFFFAOYSA-N	ALXBJRLHDOHODE	CS(=O)(=O)N1CCCCC1C(=O)N1CCC(C2CCOCC2)C1	CS(=O)(=O)N1CCCCC1C(=O)N1CCC(C2CCOCC2)C1	Z1514559859	['Z1514559859', '1-methanesulfonyl-2-[3-(oxan-4-yl)pyrrolidine-1-carbonyl]piperidine', 'Z1514559859', '1-methanesulfonyl-2-[3-(oxan-4-yl)pyrrolidine-1-carbonyl]piperidine', None]	344.176978	1.0756	positive	enamdisc	pluskal_enamine_5007_L18_id
MAKXNEXFDOLZKL-UHFFFAOYSA-N	MAKXNEXFDOLZKL	COc1c(C(=O)NCc2c(N3CCC(C(N)=O)CC3)nccc2)c(OC)ccc1	COc1c(C(=O)NCc2c(N3CCC(C(N)=O)CC3)nccc2)c(OC)ccc1	AKOS033070532	['AKOS033070532', 'Z1131443863', '1-(3-{[(2,6-dimethoxyphenyl)formamido]methyl}pyridin-2-yl)piperidine-4-carboxamide', 'AKOS033070532', '1-(3-{[(2,6-dimethoxyphenyl)formamido]methyl}pyridin-2-yl)piperidine-4-carboxamide', None]	398.195405	0.3156500000000024	both	enamdisc	pluskal_enamine_5007_L18_id
RSZYUHLPMNAUJS-UHFFFAOYSA-N	RSZYUHLPMNAUJS	COc1cc(OC)cc(N2CCCN(c3nc(F)ccc3)CC2)c1	COc1cc(OC)cc(N2CCCN(c3nc(F)ccc3)CC2)c1	Z1411218087	"['Z1411218087'
 '1-(3,5-Dimethoxyphenyl)-4-(6-fluoropyridin-2-yl)-1,4-diazepane']"	331.169605	1.2685599999999997	positive	enamdisc	pluskal_enamine_5007_L18_id
DRQCOPGTNCPOJT-UHFFFAOYSA-N	DRQCOPGTNCPOJT	COc1ccc(C(C)Nc2c3ccsc3ncn2)cc1	COc1ccc(C(C)Nc2c3ccsc3ncn2)cc1	SCHEMBL22862812	"['SCHEMBL22862812' 'AKOS011325707' 'Z921257976'
 'N-[1-(4-methoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine']"	285.093583	2.546850000000001	both	enamdisc	pluskal_enamine_5007_L18_id
XWCUBTCAVVTDMF-MRVPVSSYSA-N	XWCUBTCAVVTDMF	CC(NC(=O)c1c(-n2cccc2)n(C)nc1)C(=O)O	C[C@@H](NC(=O)c1c(-n2cccc2)n(C)nc1)C(=O)O	AKOS005996025	['AKOS005996025', 'Z829932402', '(2R)-2-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]propanoic acid', '(2R)-2-{[1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]formamido}propanoic acid', 'AKOS005996025', '(2R)-2-{[1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]formamido}propanoic acid', None]	262.10659	0.1689799999999998	both	enamdisc	pluskal_enamine_5007_L18_id
CSJNIYSMCQIVJW-UHFFFAOYSA-N	CSJNIYSMCQIVJW	Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC1c1c(C)[nH]nc1C	Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC1c1c(C)[nH]nc1C	Z1550919330	['Z1550919330', '1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propan-1-one', 'Z1550919330', '1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propan-1-one', None]	366.216809	2.43991	positive	enamdisc	pluskal_enamine_5007_L18_id
BOBRTRYQXQAMOY-UHFFFAOYSA-N	BOBRTRYQXQAMOY	COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1	COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1	Z3414210972	['Z3414210972', 'N2-[(4-methoxyphenyl)methyl]-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-2,8-dicarboxamide', 'Z3414210972', 'N2-[(4-methoxyphenyl)methyl]-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-2,8-dicarboxamide', None]	367.120192	-0.6379199999999976	both	enamdisc	pluskal_enamine_5007_L19_id
BTVSFINKMXYQTD-GXTWGEPZSA-N	BTVSFINKMXYQTD	CCOC(=O)CNC1CCOC1c1ccc(F)c(F)c1	CCOC(=O)CN[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1	rac-ethyl 2-{[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]amino}acetate	['rac-ethyl 2-{[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]amino}acetate']	285.11765	1.89279	positive	enamdisc	pluskal_enamine_5007_L19_id
QENDUBROWIUFBW-UHFFFAOYSA-N	QENDUBROWIUFBW	CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2	CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2	Z2911838907	['Z2911838907', '8-[2-(2-ethylphenyl)acetamido]-5-oxaspiro[3.5]nonane-2-carboxylic acid', 'Z2911838907', '8-[2-(2-ethylphenyl)acetamido]-5-oxaspiro[3.5]nonane-2-carboxylic acid', None]	331.178358	2.21068	both	enamdisc	pluskal_enamine_5007_L19_id
OFYQPSVADMDWJU-ZTFRIQLXSA-N	OFYQPSVADMDWJU	Cc1c(C2OCCC2NC(=O)NC(C)c2cc(O)ccc2)cnn1C	Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cc(O)ccc2)cnn1C	Z1865214599	['Z1865214599', '3-[(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)oxolan-3-yl]-1-[(1R)-1-(3-hydroxyphenyl)ethyl]urea', 'Z1865214599', '3-[(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)oxolan-3-yl]-1-[(1R)-1-(3-hydroxyphenyl)ethyl]urea', None]	344.184841	1.6979799999999996	both	enamdisc	pluskal_enamine_5007_L19_id
CMIJKHBNYGIJQE-UHFFFAOYSA-N	CMIJKHBNYGIJQE	CC(C)Cc1ncc(NC(=O)C2(C(=O)O)CC3(CCC3)C2)cn1	CC(C)Cc1ncc(NC(=O)C2(C(=O)O)CC3(CCC3)C2)cn1	Z2911925656	['Z2911925656', '2-{[2-(2-methylpropyl)pyrimidin-5-yl]carbamoyl}spiro[3.3]heptane-2-carboxylic acid', 'Z2911925656', '2-{[2-(2-methylpropyl)pyrimidin-5-yl]carbamoyl}spiro[3.3]heptane-2-carboxylic acid', None]	317.173942	2.21338	both	enamdisc	pluskal_enamine_5007_L19_id
GWJYQGYPWSOXBZ-UHFFFAOYSA-N	GWJYQGYPWSOXBZ	COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1	COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1	Z2482868187	['Z2482868187', '5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}furan-3-carboxylic acid', 'Z2482868187', '5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}furan-3-carboxylic acid', None]	301.131408	2.6969600000000007	positive	enamdisc	pluskal_enamine_5007_L19_id
ZDWCKPDOQAZUQL-UHFFFAOYSA-N	ZDWCKPDOQAZUQL	CC1(C(=O)N2CC(OC(F)F)C2)CCC(=O)NC1	CC1(C(=O)N2CC(OC(F)F)C2)CCC(=O)NC1	Z1987402864	['Z1987402864', '5-[3-(difluoromethoxy)azetidine-1-carbonyl]-5-methylpiperidin-2-one', 'Z1987402864', '5-[3-(difluoromethoxy)azetidine-1-carbonyl]-5-methylpiperidin-2-one', None]	262.112899	0.3526999999999998	positive	enamdisc	pluskal_enamine_5007_L19_id
ISENNVRBEKSFTN-UHFFFAOYSA-N	ISENNVRBEKSFTN	CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1	CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1	Z3416641065	['Z3416641065', '7-(methylimino)-1-[4-(naphthalen-2-yl)butanoyl]-7lambda6-thia-1-azaspiro[4.5]decan-7-one', 'Z3416641065', '7-(methylimino)-1-[4-(naphthalen-2-yl)butanoyl]-7lambda6-thia-1-azaspiro[4.5]decan-7-one', None]	398.202799	3.932170000000003	positive	enamdisc	pluskal_enamine_5007_L19_id
HYLZPPVQWIWAES-UHFFFAOYSA-N	HYLZPPVQWIWAES	CNc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC2)CC1	CNc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC2)CC1	Z2228646317	['Z2228646317', 'N-methyl-2-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]aniline', 'Z2228646317', 'N-methyl-2-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]aniline', None]	331.189592	1.0039799999999997	positive	enamdisc	pluskal_enamine_5007_L20_id
FEJIPJSYGFOZPX-UHFFFAOYSA-N	FEJIPJSYGFOZPX	Cc1ccccc1N1CCN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1	Cc1ccccc1N1CCN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1	AKOS034496668	['AKOS034496668', 'Z642250960', '2-[4-(2-Methylphenyl)piperazin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone', '2-[4-(2-methylphenyl)piperazin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one', 'AKOS034496668', '2-[4-(2-methylphenyl)piperazin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one', None]	398.268176	1.5427000000000006	positive	enamdisc	pluskal_enamine_5007_L20_id
OGNWOPDICLFIGT-UHFFFAOYSA-N	OGNWOPDICLFIGT	Cc1ccccc1-c1noc(CCC(=O)N2CCOCC2)n1	Cc1ccccc1-c1noc(CCC(=O)N2CCOCC2)n1	Z57698744	['Z57698744', '3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)propan-1-one', 'Z57698744', '3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)propan-1-one', None]	301.142641	1.34698	positive	enamdisc	pluskal_enamine_5007_L20_id
CKAHASFJNQXEBN-UHFFFAOYSA-N	CKAHASFJNQXEBN	Cc1cc(C)nc(C(=O)NC2CC(CC(=O)O)C2)c1	Cc1cc(C)nc(C(=O)NC2CC(CC(=O)O)C2)c1	Z2847939608	['Z2847939608', '2-[3-[(4,6-Dimethylpyridine-2-carbonyl)amino]cyclobutyl]acetic acid', '2-[3-(4,6-dimethylpyridine-2-amido)cyclobutyl]acetic acid', 'Z2847939608', '2-[3-(4,6-dimethylpyridine-2-amido)cyclobutyl]acetic acid', None]	262.131742	1.51741	both	enamdisc	pluskal_enamine_5007_L20_id
ZFVCASWEZRIYRY-UHFFFAOYSA-N	ZFVCASWEZRIYRY	COc1nc(N2CCN(Cc3c(C)onc3C)CC2)nc(C)c1	COc1nc(N2CCN(Cc3c(C)onc3C)CC2)nc(C)c1	Z1139401524	['Z1139401524', '2-{4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}-4-methoxy-6-methylpyrimidine', 'Z1139401524', '2-{4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}-4-methoxy-6-methylpyrimidine', None]	317.185175	0.6588000000000007	positive	enamdisc	pluskal_enamine_5007_L20_id
UVICPGHTCHKCFE-UHFFFAOYSA-N	UVICPGHTCHKCFE	CC(C)CNC(=O)C1CCN(C(=O)c2cnc(S(C)(=O)=O)cc2)CC1	CC(C)CNC(=O)C1CCN(C(=O)c2cnc(S(C)(=O)=O)cc2)CC1	Z2947152156	['Z2947152156', '1-(6-methanesulfonylpyridine-3-carbonyl)-N-(2-methylpropyl)piperidine-4-carboxamide', 'Z2947152156', '1-(6-methanesulfonylpyridine-3-carbonyl)-N-(2-methylpropyl)piperidine-4-carboxamide', None]	367.156577	0.9467800000000006	both	enamdisc	pluskal_enamine_5007_L20_id
HZYFEUHSOZIBJL-LSDHHAIUSA-N	HZYFEUHSOZIBJL	Cc1cc(CNC(=O)C2CC2c2ccc(F)cc2)ncn1	Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1	Z1980766548	['Z1980766548', '(1R,2R)-2-(4-fluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide', 'Z1980766548', '(1R,2R)-2-(4-fluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide', None]	285.12774	2.1798900000000003	both	enamdisc	pluskal_enamine_5007_L20_id
FNYKGDFHAOFYJF-UHFFFAOYSA-N	FNYKGDFHAOFYJF	COc1cc(N2CCN(C(=O)c3c(C(C)C)onc3C)CC2)ncc1	COc1cc(N2CCN(C(=O)c3c(C(C)C)onc3C)CC2)ncc1	Z1129467418	['Z1129467418', '1-(4-methoxypyridin-2-yl)-4-[3-methyl-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]piperazine', 'Z1129467418', '1-(4-methoxypyridin-2-yl)-4-[3-methyl-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]piperazine', None]	344.184841	1.4652699999999996	positive	enamdisc	pluskal_enamine_5007_L20_id
QNBZLILUYNXDHF-UHFFFAOYSA-N	QNBZLILUYNXDHF	COc1ccc(CCN2C(=O)NC(C)(C)C2=O)cc1	COc1ccc(CCN2C(=O)NC(C)(C)C2=O)cc1	Z54489253	"['Z54489253'
 '3-[2-(4-Methoxyphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione']"	262.131742	1.0509799999999996	missing	enamdisc	pluskal_enamine_5007_L21_id
ABRQHEWGUOURNR-UHFFFAOYSA-N	ABRQHEWGUOURNR	CCc1c(NC(=O)C2CCCN2C(=O)CC(C)(C)C)nccc1	CCc1c(NC(=O)C2CCCN2C(=O)CC(C)(C)C)nccc1	Z1505191355	['Z1505191355', '1-(3,3-dimethylbutanoyl)-N-(3-ethylpyridin-2-yl)pyrrolidine-2-carboxamide', 'Z1505191355', '1-(3,3-dimethylbutanoyl)-N-(3-ethylpyridin-2-yl)pyrrolidine-2-carboxamide', None]	317.210327	2.574380000000001	positive	enamdisc	pluskal_enamine_5007_L21_id
BTHKFFCQFNKNFS-UHFFFAOYSA-N	BTHKFFCQFNKNFS	COc1c(F)cc(NC(=O)C2CC(c3c(F)cccc3F)=NO2)c(F)c1	COc1c(F)cc(NC(=O)C2CC(c3c(F)cccc3F)=NO2)c(F)c1	Z1413503440	['Z1413503440', 'N-(2,5-difluoro-4-methoxyphenyl)-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide', 'Z1413503440', 'N-(2,5-difluoro-4-methoxyphenyl)-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide', None]	368.078405	2.485570000000001	missing	enamdisc	pluskal_enamine_5007_L21_id
DPTNFLRXZJAGTD-FZKQIMNGSA-N	DPTNFLRXZJAGTD	CCCn1cccc1C(=O)N1CCC2CCC21c1nnc(COC)o1	CCCn1cccc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(COC)o1	rac-(1R,5R)-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-2-(1-propyl-1H-pyrrole-2-carbonyl)-2-azabicyclo[3.2.0]heptane	['rac-(1R,5R)-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-2-(1-propyl-1H-pyrrole-2-carbonyl)-2-azabicyclo[3.2.0]heptane']	344.184841	2.4147700000000007	positive	enamdisc	pluskal_enamine_5007_L21_id
BVQSTMZIVYBGIP-UHFFFAOYSA-N	BVQSTMZIVYBGIP	COc1cccc(C(C)C(=O)N2CCc3c(cn[nH]3)C2)c1	COc1cccc(C(C)C(=O)N2CCc3c(cn[nH]3)C2)c1	Z908357474	['Z908357474', '2-(3-methoxyphenyl)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one', 'Z908357474', '2-(3-methoxyphenyl)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one', None]	285.147727	1.48016	positive	enamdisc	pluskal_enamine_5007_L21_id
YXLXPZSOIMXILY-UHFFFAOYSA-N	YXLXPZSOIMXILY	CCc1c(NC(=O)N2CCc3c(cc(O)cc3)C2)c(C)no1	CCc1c(NC(=O)N2CCc3c(cc(O)cc3)C2)c(C)no1	Z1531856863	['Z1531856863', 'N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z1531856863', 'N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	301.142641	1.7793599999999998	both	enamdisc	pluskal_enamine_5007_L21_id
GJJWRYMJSJEUSJ-UHFFFAOYSA-N	GJJWRYMJSJEUSJ	O=C(NCc1cnc(OCC2CC2)cc1)N1CCC2(CCO2)CC1	O=C(NCc1cnc(OCC2CC2)cc1)N1CCC2(CCO2)CC1	N-{[6-(cyclopropylmethoxy)pyridin-3-yl]methyl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide	['N-{[6-(cyclopropylmethoxy)pyridin-3-yl]methyl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide']	331.189592	1.8177800000000004	positive	enamdisc	pluskal_enamine_5007_L21_id
VFBIPZPDCMRGFX-UHFFFAOYSA-N	VFBIPZPDCMRGFX	O=C(C1CC12CCS(=O)(=O)CC2)N1CCOc2c1cccc2Br	O=C(C1CC12CCS(=O)(=O)CC2)N1CCOc2c1cccc2Br	Z1998171974	['Z1998171974', '1-(8-bromo-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-6lambda6-thiaspiro[2.5]octane-6,6-dione', 'Z1998171974', '1-(8-bromo-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-6lambda6-thiaspiro[2.5]octane-6,6-dione', None]	399.013991	1.54638	negative	enamdisc	pluskal_enamine_5007_L21_id
FFIMLRGSSCHVGC-UHFFFAOYSA-N	FFIMLRGSSCHVGC	O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1	O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1	Z1602649445	['Z1602649445', '5-bromo-N-[2-(morpholin-4-yl)-2-oxoethyl]thiophene-3-carboxamide', 'Z1602649445', '5-bromo-N-[2-(morpholin-4-yl)-2-oxoethyl]thiophene-3-carboxamide', None]	331.983025	1.04449	both	enamdisc	pluskal_enamine_5007_L22_id
IBAKOQDBKHJAJN-UHFFFAOYSA-N	IBAKOQDBKHJAJN	CC(C)CN1CCN(Cc2nnc(-c3ccc(Br)o3)o2)CC1	CC(C)CN1CCN(Cc2nnc(-c3ccc(Br)o3)o2)CC1	Z106180588	['Z106180588', '1-{[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(2-methylpropyl)piperazine', 'Z106180588', '1-{[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(2-methylpropyl)piperazine', None]	368.084788	2.4309700000000003	positive	enamdisc	pluskal_enamine_5007_L22_id
LQEIRBZSZIKAFD-UHFFFAOYSA-N	LQEIRBZSZIKAFD	CC(C)(C)C(=O)Nc1ncc(-c2nccc(CO)c2)cc1	CC(C)(C)C(=O)Nc1ncc(-c2nccc(CO)c2)cc1	N-[4-(hydroxymethyl)-[2,3'-bipyridin]-6'-yl]-2,2-dimethylpropanamide	"[""N-[4-(hydroxymethyl)-[2,3'-bipyridin]-6'-yl]-2,2-dimethylpropanamide""]"	285.147727	1.80516	positive	enamdisc	pluskal_enamine_5007_L22_id
YLOYAEXTHWIJGG-UHFFFAOYSA-N	YLOYAEXTHWIJGG	CCc1c(C(=O)N2CCCN(C(C)=O)CC2)ccc(C(C)C)n1	CCc1c(C(=O)N2CCCN(C(C)=O)CC2)ccc(C(C)C)n1	Z2217756891	['Z2217756891', '1-{4-[2-ethyl-6-(propan-2-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one', 'Z2217756891', '1-{4-[2-ethyl-6-(propan-2-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one', None]	317.210327	2.29767	positive	enamdisc	pluskal_enamine_5007_L22_id
WHKPZNXEXLRYFS-UHFFFAOYSA-N	WHKPZNXEXLRYFS	O=C(Nc1cnc(OC2CCCC2)cc1)N1CCC(N2CCCC2)C1	O=C(Nc1cnc(OC2CCCC2)cc1)N1CCC(N2CCCC2)C1	Z1055101024	"['Z1055101024', ""N-[6-(cyclopentyloxy)pyridin-3-yl]-[1,3'-bipyrrolidine]-1'-carboxamide"", 'Z1055101024', ""N-[6-(cyclopentyloxy)pyridin-3-yl]-[1,3'-bipyrrolidine]-1'-carboxamide"", None]"	344.221226	2.2619800000000003	positive	enamdisc	pluskal_enamine_5007_L22_id
FQNLFMHLWZEMSH-OCCSQVGLSA-N	FQNLFMHLWZEMSH	O=C(NOCc1cnccc1)C12CCCC1OCC2	O=C(NOCc1cnccc1)[C@]12CCC[C@H]1OCC2	Z2773390575	['Z2773390575', 'rac-(3aR,6aS)-N-[(pyridin-3-yl)methoxy]-hexahydro-2H-cyclopenta[b]furan-3a-carboxamide', 'Z2773390575', 'rac-(3aR,6aS)-N-[(pyridin-3-yl)methoxy]-hexahydro-2H-cyclopenta[b]furan-3a-carboxamide', None]	262.131742	1.5338899999999995	both	enamdisc	pluskal_enamine_5007_L22_id
UEMMAOPXSVXXOR-UHFFFAOYSA-N	UEMMAOPXSVXXOR	NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1	NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1	Z2434237828	['Z2434237828', '2-amino-2-(oxan-4-yl)-N-(5-{[4-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)acetamide', 'Z2434237828', '2-amino-2-(oxan-4-yl)-N-(5-{[4-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)acetamide', None]	399.122833	2.900360000000002	both	enamdisc	pluskal_enamine_5007_L22_id
RDVUVGSGBPAWHF-UHFFFAOYSA-N	RDVUVGSGBPAWHF	COc1nc2ccccc2c(CNC(=O)N2CCOCC2)c1	COc1nc2ccccc2c(CNC(=O)N2CCOCC2)c1	Z1287211770	['Z1287211770', 'N-[(2-methoxyquinolin-4-yl)methyl]morpholine-4-carboxamide', 'Z1287211770', 'N-[(2-methoxyquinolin-4-yl)methyl]morpholine-4-carboxamide', None]	301.142641	0.8396599999999999	both	enamdisc	pluskal_enamine_5007_L22_id
UMKADKYQZYWKGP-UHFFFAOYSA-N	UMKADKYQZYWKGP	CC(NC(=O)NC1CC(C)(C)NC(C)(C)C1)c1nnc2ccccn12	CC(NC(=O)NC1CC(C)(C)NC(C)(C)C1)c1nnc2ccccn12	Z446196008	['Z446196008', '1-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)urea', 'Z446196008', '1-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)urea', None]	344.23246	2.12978	both	enamdisc	pluskal_enamine_5007_M3_id
DRVGUWYDJMQADL-UHFFFAOYSA-N	DRVGUWYDJMQADL	COc1cccc(NC(=O)N2CCCC2Cn2cncn2)c1	COc1cccc(NC(=O)N2CCCC2Cn2cncn2)c1	Z1186099966	['Z1186099966', 'N-(3-methoxyphenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]pyrrolidine-1-carboxamide', 'Z1186099966', 'N-(3-methoxyphenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]pyrrolidine-1-carboxamide', None]	301.153875	1.1401799999999995	both	enamdisc	pluskal_enamine_5007_M3_id
ZSXQZVZYYYGZLA-UHFFFAOYSA-N	ZSXQZVZYYYGZLA	O=C(NCc1cc(Cl)ccc1)c1nn2cccnc2c1	O=C(NCc1cc(Cl)ccc1)c1nn2cccnc2c1	N-(3-chlorobenzyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide	['N-(3-chlorobenzyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide', 'AKOS003748475', 'CCG-321659', 'Z2037168973', 'N-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide', 'N-(3-chlorobenzyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide', 'N-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide', None]	286.062139	1.98907	positive	enamdisc	pluskal_enamine_5007_M3_id
WKPVOIOTSGFMST-UHFFFAOYSA-N	WKPVOIOTSGFMST	CCNS(=O)(=O)c1ccc(C(=O)N=S2(=O)CCCC3(CCCN3)C2)cc1	CCNS(=O)(=O)c1ccc(C(=O)N=S2(=O)CCCC3(CCCN3)C2)cc1	Z3414333326	['Z3414333326', '4-(ethylsulfamoyl)-N-{7-oxo-7lambda6-thia-1-azaspiro[4.5]decan-7-ylidene}benzamide', 'Z3414333326', '4-(ethylsulfamoyl)-N-{7-oxo-7lambda6-thia-1-azaspiro[4.5]decan-7-ylidene}benzamide', None]	399.128648	1.3462799999999993	both	enamdisc	pluskal_enamine_5007_M3_id
NFWWWMAZYPCVQT-RJPUVWTNSA-N	NFWWWMAZYPCVQT	CC(C)c1c(CNC2CC(Cn3ccnc3)CC2O)n(C)nc1	CC(C)c1c(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)n(C)nc1	Z3686120550	['Z3686120550', 'rac-(1R,2R)-4-[(1H-imidazol-1-yl)methyl]-2-({[1-methyl-4-(propan-2-yl)-1H-pyrazol-5-yl]methyl}amino)cyclopentan-1-ol', 'Z3686120550', 'rac-(1R,2R)-4-[(1H-imidazol-1-yl)methyl]-2-({[1-methyl-4-(propan-2-yl)-1H-pyrazol-5-yl]methyl}amino)cyclopentan-1-ol', None]	317.22156	1.5598799999999995	both	enamdisc	pluskal_enamine_5007_M3_id
ODTSFHQOVOHFRE-ZDUSSCGKSA-N	ODTSFHQOVOHFRE	O=C(NCC(=O)N1CCCC1)C(O)c1ccccc1	O=C(NCC(=O)N1CCCC1)[C@@H](O)c1ccccc1	Z1548887109	['Z1548887109', '(2S)-2-hydroxy-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-phenylacetamide', 'Z1548887109', '(2S)-2-hydroxy-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-phenylacetamide', None]	262.131742	0.4038899999999992	positive	enamdisc	pluskal_enamine_5007_M3_id
LEQLOEBWLMHEJF-UHFFFAOYSA-N	LEQLOEBWLMHEJF	O=C(NCC(=O)N1CCCC1c1n[nH]nn1)c1ccc(C(F)(F)F)cc1	O=C(NCC(=O)N1CCCC1c1n[nH]nn1)c1ccc(C(F)(F)F)cc1	Z2233006126	['Z2233006126', 'N-{2-oxo-2-[2-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]ethyl}-4-(trifluoromethyl)benzamide', 'Z2233006126', 'N-{2-oxo-2-[2-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]ethyl}-4-(trifluoromethyl)benzamide', None]	368.120858	1.1478699999999995	both	enamdisc	pluskal_enamine_5007_M3_id
AWSXFYDOBIIFIM-UHFFFAOYSA-N	AWSXFYDOBIIFIM	Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1	Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1	Z2212293107	['Z2212293107', '3-{4-[(3,5-dimethylthiophen-2-yl)sulfonyl]piperazin-1-yl}propanoic acid', 'Z2212293107', '3-{4-[(3,5-dimethylthiophen-2-yl)sulfonyl]piperazin-1-yl}propanoic acid', None]	332.086449	0.92851	both	enamdisc	pluskal_enamine_5007_M3_id
LVWUWNAITSSZKN-UHFFFAOYSA-N	LVWUWNAITSSZKN	O=C(NC1CCc2ccccc2OC1)c1c(F)cncc1	O=C(NC1CCc2ccccc2OC1)c1c(F)cncc1	Z2012016318	['Z2012016318', '3-fluoro-N-(2,3,4,5-tetrahydro-1-benzoxepin-3-yl)pyridine-4-carboxamide', 'Z2012016318', '3-fluoro-N-(2,3,4,5-tetrahydro-1-benzoxepin-3-yl)pyridine-4-carboxamide', None]	286.111756	1.7724699999999998	positive	enamdisc	pluskal_enamine_5007_M4_id
LQNIFKFXXWHTNI-UHFFFAOYSA-N	LQNIFKFXXWHTNI	O=C(O)C1CN(S(=O)(=O)c2cc3ccccc3o2)CCC1(F)F	O=C(O)C1CN(S(=O)(=O)c2cc3ccccc3o2)CCC1(F)F	AKOS033755220	['AKOS033755220', 'Z2066080534', '1-(1-Benzofuran-2-ylsulfonyl)-4,4-difluoropiperidine-3-carboxylic acid', '1-(1-benzofuran-2-sulfonyl)-4,4-difluoropiperidine-3-carboxylic acid', 'AKOS033755220', '1-(1-benzofuran-2-sulfonyl)-4,4-difluoropiperidine-3-carboxylic acid', None]	345.04825	1.62687	negative	enamdisc	pluskal_enamine_5007_M4_id
DHASDSWRLQEDIK-UHFFFAOYSA-N	DHASDSWRLQEDIK	CC1(C)COCCN1C(=O)c1csc(-c2cn(-c3ccccc3)nc2)n1	CC1(C)COCCN1C(=O)c1csc(-c2cn(-c3ccccc3)nc2)n1	Z980092610	['Z980092610', '3,3-dimethyl-4-[2-(1-phenyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]morpholine', 'Z980092610', '3,3-dimethyl-4-[2-(1-phenyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]morpholine', None]	368.130697	2.622060000000001	positive	enamdisc	pluskal_enamine_5007_M4_id
ARVHCMFTMQZNQL-UHFFFAOYSA-N	ARVHCMFTMQZNQL	CC(C)(C)CCCn1c(-c2ncccn2)noc1=O	CC(C)(C)CCCn1c(-c2ncccn2)noc1=O	Z1764061954	['Z1764061954', '4-(4,4-dimethylpentyl)-3-(pyrimidin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one', 'Z1764061954', '4-(4,4-dimethylpentyl)-3-(pyrimidin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one', None]	262.142976	2.639470000000001	missing	enamdisc	pluskal_enamine_5007_M4_id
PVAFRLGTQDDZJA-UHFFFAOYSA-N	PVAFRLGTQDDZJA	CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1	CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1	Z1551073458	['Z1551073458', '1-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one', 'Z1551073458', '1-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one', None]	301.179027	1.61898	positive	enamdisc	pluskal_enamine_5007_M4_id
UKTSELLCHAWZJF-NSHDSACASA-N	UKTSELLCHAWZJF	Cc1ccc(-c2c[nH]cc2C(=O)NCC(O)C(F)(F)F)s1	Cc1ccc(-c2c[nH]cc2C(=O)NC[C@H](O)C(F)(F)F)s1	Z1834382589	['Z1834382589', '4-(5-methylthiophen-2-yl)-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrrole-3-carboxamide', 'Z1834382589', '4-(5-methylthiophen-2-yl)-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrrole-3-carboxamide', None]	318.064983	2.2151800000000006	both	enamdisc	pluskal_enamine_5007_M4_id
PUNGUMWHNUOGRN-UHFFFAOYSA-N	PUNGUMWHNUOGRN	CN=S1(=O)CCCC2(CCCN2C(=O)c2cc(Oc3ccccn3)ccc2)C1	CN=S1(=O)CCCC2(CCCN2C(=O)c2cc(Oc3ccccn3)ccc2)C1	Z3416638516	['Z3416638516', '7-(methylimino)-1-[3-(pyridin-2-yloxy)benzoyl]-7lambda6-thia-1-azaspiro[4.5]decan-7-one', 'Z3416638516', '7-(methylimino)-1-[3-(pyridin-2-yloxy)benzoyl]-7lambda6-thia-1-azaspiro[4.5]decan-7-one', None]	399.161663	2.760770000000001	positive	enamdisc	pluskal_enamine_5007_M4_id
KKGWXBRKODEXEA-UHFFFAOYSA-N	KKGWXBRKODEXEA	Cc1c(NC(=O)c2cc(OC3CCOC3)ncc2)cc(Cl)cc1	Cc1c(NC(=O)c2cc(OC3CCOC3)ncc2)cc(Cl)cc1	F6475-1237	['F6475-1237', 'N-(5-chloro-2-methylphenyl)-2-((tetrahydrofuran-3-yl)oxy)isonicotinamide', 'N-(5-chloro-2-methylphenyl)-2-(oxolan-3-yloxy)pyridine-4-carboxamide', 'F6475-1237', 'N-(5-chloro-2-methylphenyl)-2-(oxolan-3-yloxy)pyridine-4-carboxamide', None]	332.09277	2.510980000000001	both	enamdisc	pluskal_enamine_5007_M4_id
OZLSPUPLNOHYPO-UHFFFAOYSA-N	OZLSPUPLNOHYPO	Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F	Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F	Z1429451026	['Z1429451026', '2,5-difluoro-4-methyl-N-(2-oxoazepan-3-yl)benzene-1-sulfonamide', 'Z1429451026', '2,5-difluoro-4-methyl-N-(2-oxoazepan-3-yl)benzene-1-sulfonamide', None]	318.08497	1.0574999999999997	both	enamdisc	pluskal_enamine_5007_M5_id
QTAFMBTVJHAOPR-UHFFFAOYSA-N	QTAFMBTVJHAOPR	OCCN(Cc1nnnn1-c1ccccc1)C1CCCCC1	OCCN(Cc1nnnn1-c1ccccc1)C1CCCCC1	Z162079718	['Z162079718', '2-{cyclohexyl[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]amino}ethan-1-ol', 'Z162079718', '2-{cyclohexyl[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]amino}ethan-1-ol', None]	301.19026	1.5445799999999992	positive	enamdisc	pluskal_enamine_5007_M5_id
RIXPFSVPRJQBGY-UHFFFAOYSA-N	RIXPFSVPRJQBGY	COc1ccc(C2CCCN2C(=O)Nc2cn(CCN3CCOCC3)nc2)cc1	COc1ccc(C2CCCN2C(=O)Nc2cn(CCN3CCOCC3)nc2)cc1	AKOS033258044	['AKOS033258044', 'Z1323559675', '2-(4-methoxyphenyl)-N-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}pyrrolidine-1-carboxamide', 'AKOS033258044', '2-(4-methoxyphenyl)-N-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}pyrrolidine-1-carboxamide', None]	399.22704	1.6951699999999998	both	enamdisc	pluskal_enamine_5007_M5_id
SCSOKHMUYVUZLQ-UHFFFAOYSA-N	SCSOKHMUYVUZLQ	CN(Cc1cc(Cl)cn1C)C(=O)c1cc2c(cc1)[nH]c(=O)n2C	CN(Cc1cc(Cl)cn1C)C(=O)c1cc2c(cc1)[nH]c(=O)n2C	N-[(4-chloro-1-methyl-1H-pyrrol-2-yl)methyl]-N,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide	['N-[(4-chloro-1-methyl-1H-pyrrol-2-yl)methyl]-N,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide']	332.104003	2.49275	both	enamdisc	pluskal_enamine_5007_M5_id
IIDGZNDRTQNNPO-UHFFFAOYSA-N	IIDGZNDRTQNNPO	CC(C)(C)NC(=O)CCn1nc2ccccn2c1=O	CC(C)(C)NC(=O)CCn1nc2ccccn2c1=O	Z1021620656	['Z1021620656', 'N-tert-butyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide', 'N-tert-butyl-3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanamide', 'Z1021620656', 'N-tert-butyl-3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanamide', None]	262.142976	1.4864799999999996	positive	enamdisc	pluskal_enamine_5007_M5_id
HWDYNJKGDVNVJY-KKFJDGPESA-N	HWDYNJKGDVNVJY	O=C(Nc1nc2ccc3scnc3c2s1)C1OCC2CCCC21	O=C(Nc1nc2ccc3scnc3c2s1)[C@H]1OC[C@H]2CCC[C@H]21	rac-(1R,3aR,6aS)-N-{3,10-dithia-5,12-diazatricyclo[7.3.0.0,2,6]dodeca-1(9),2(6),4,7,11-pentaen-4-yl}-hexahydro-1H-cyclopenta[c]furan-1-carboxamide	['rac-(1R,3aR,6aS)-N-{3,10-dithia-5,12-diazatricyclo[7.3.0.0,2,6]dodeca-1(9),2(6),4,7,11-pentaen-4-yl}-hexahydro-1H-cyclopenta[c]furan-1-carboxamide']	345.060569	2.42215	both	enamdisc	pluskal_enamine_5007_M5_id
VRYAXIJFJLBKGE-UHFFFAOYSA-N	VRYAXIJFJLBKGE	COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1	COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1	6-cyclopropyl-2-[3-(4-methoxyphenoxy)propyl]-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one	['6-cyclopropyl-2-[3-(4-methoxyphenoxy)propyl]-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one']	368.134777	3.4828500000000027	positive	enamdisc	pluskal_enamine_5007_M5_id
UANJXSWFTQSHCT-UHFFFAOYSA-N	UANJXSWFTQSHCT	COc1cc2c(cc1)N(C(=O)c1cn(C)nn1)CCCC2	COc1cc2c(cc1)N(C(=O)c1cn(C)nn1)CCCC2	7-methoxy-1-(1-methyl-1H-1,2,3-triazole-4-carbonyl)-2,3,4,5-tetrahydro-1H-1-benzazepine	['7-methoxy-1-(1-methyl-1H-1,2,3-triazole-4-carbonyl)-2,3,4,5-tetrahydro-1H-1-benzazepine']	286.142976	0.8543599999999998	positive	enamdisc	pluskal_enamine_5007_M5_id
ZKDZVJKADBVJBW-UHFFFAOYSA-N	ZKDZVJKADBVJBW	Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1	Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1	N-[1-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]-2-oxopiperidine-4-carboxamide	['N-[1-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]-2-oxopiperidine-4-carboxamide']	332.104003	1.6734899999999997	both	enamdisc	pluskal_enamine_5007_M6_id
AWFXFBLZZMKBEX-UHFFFAOYSA-N	AWFXFBLZZMKBEX	CCOc1ncnc2c1CN(CCc1cn(CC)nc1)CC2	CCOc1ncnc2c1CN(CCc1cn(CC)nc1)CC2	Z2062831668	['Z2062831668', '4-(2-{4-ethoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl}ethyl)-1-ethyl-1H-pyrazole', 'Z2062831668', '4-(2-{4-ethoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl}ethyl)-1-ethyl-1H-pyrazole', None]	301.19026	1.0659599999999996	positive	enamdisc	pluskal_enamine_5007_M6_id
CWCJIQCBCOCWFV-UHFFFAOYSA-N	CWCJIQCBCOCWFV	CNC(=O)C1CCCC1NC(=O)c1nc2c(cc1)[nH]cc2	CNC(=O)C1CCCC1NC(=O)c1nc2c(cc1)[nH]cc2	CHEMBL4939136	['CHEMBL4939136', 'Z2906559213', 'N-[2-(methylcarbamoyl)cyclopentyl]-1H-pyrrolo[3,2-b]pyridine-5-carboxamide', 'CHEMBL4939136', 'N-[2-(methylcarbamoyl)cyclopentyl]-1H-pyrrolo[3,2-b]pyridine-5-carboxamide', None]	286.142976	0.7242699999999996	both	enamdisc	pluskal_enamine_5007_M6_id
RPSUADXBDUZWHC-UHFFFAOYSA-N	RPSUADXBDUZWHC	CS(=O)(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)OCCC3)C1	CS(=O)(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)OCCC3)C1	Z2001269947	['Z2001269947', '1-(3,4-dihydro-2H-1-benzopyran-6-sulfonyl)-3-methanesulfonylpyrrolidine', 'Z2001269947', '1-(3,4-dihydro-2H-1-benzopyran-6-sulfonyl)-3-methanesulfonylpyrrolidine', None]	345.070465	0.1940700000000004	both	enamdisc	pluskal_enamine_5007_M6_id
LYHKEUNIMGKMLB-UHFFFAOYSA-N	LYHKEUNIMGKMLB	Cc1ncc(C(=O)NC2(CC(N)=O)CCC2)c(C)n1	Cc1ncc(C(=O)NC2(CC(N)=O)CCC2)c(C)n1	Z1608327684	['Z1608327684', 'N-[1-(carbamoylmethyl)cyclobutyl]-2,4-dimethylpyrimidine-5-carboxamide', 'Z1608327684', 'N-[1-(carbamoylmethyl)cyclobutyl]-2,4-dimethylpyrimidine-5-carboxamide', None]	262.142976	0.4572099999999992	both	enamdisc	pluskal_enamine_5007_M6_id
PVOFYWKLRFSGPX-UHFFFAOYSA-N	PVOFYWKLRFSGPX	O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Cn2ccnn2)CC1	O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Cn2ccnn2)CC1	Z1506171656	['Z1506171656', '3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}propan-1-one', 'Z1506171656', '3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}propan-1-one', None]	400.141452	2.41817	positive	enamdisc	pluskal_enamine_5007_M6_id
ZJEIFHRHOVHMME-UHFFFAOYSA-N	ZJEIFHRHOVHMME	Cc1c(N2CCC(CNC(=O)c3c[nH]c4c3cccn4)C2)cc(Cl)cc1	Cc1c(N2CCC(CNC(=O)c3c[nH]c4c3cccn4)C2)cc(Cl)cc1	Z1023738660	['Z1023738660', 'N-{[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl}-1H-pyrrolo[2,3-b]pyridine-3-carboxamide', 'Z1023738660', 'N-{[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl}-1H-pyrrolo[2,3-b]pyridine-3-carboxamide', None]	368.140389	2.8625700000000016	both	enamdisc	pluskal_enamine_5007_M6_id
CIVSABGXWQANMA-LLVKDONJSA-N	CIVSABGXWQANMA	O=C1CCCC(C(=O)NCc2c(C(F)(F)F)cc(F)cc2)N1	O=C1CCC[C@H](C(=O)NCc2c(C(F)(F)F)cc(F)cc2)N1	Z1996259170	['Z1996259170', '(2R)-N-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-2-carboxamide', 'Z1996259170', '(2R)-N-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-2-carboxamide', None]	318.099141	2.0199800000000003	both	enamdisc	pluskal_enamine_5007_M6_id
YTBQFKROLDKISS-UHFFFAOYSA-N	YTBQFKROLDKISS	c1cc(Oc2ccc(-c3noc(C4CCCN(c5nccnc5)C4)n3)cc2)cnc1	c1cc(Oc2ccc(-c3noc(C4CCCN(c5nccnc5)C4)n3)cc2)cnc1	Z1684446160	['Z1684446160', '2-(3-{3-[4-(pyridin-3-yloxy)phenyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)pyrazine', 'Z1684446160', '2-(3-{3-[4-(pyridin-3-yloxy)phenyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)pyrazine', None]	400.164774	2.3577400000000006	positive	enamdisc	pluskal_enamine_5007_M7_id
NQGSLIJDSJDMFU-UHFFFAOYSA-N	NQGSLIJDSJDMFU	Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1	Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1	ASN 05990605	['ASN 05990605', 'AKOS025154267', 'N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide', 'SR-01000327260', 'SR-01000327260-1', 'Z2306815308', 'N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide', 'ASN 05990605', 'N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide', None]	345.087116	1.97987	both	enamdisc	pluskal_enamine_5007_M7_id
BXWOMOJIZQDLRV-UHFFFAOYSA-N	BXWOMOJIZQDLRV	CS(=O)(=O)N1CCCC(NC2CCC23CCCC3)C1	CS(=O)(=O)N1CCCC(NC2CCC23CCCC3)C1	AKOS031441302	['AKOS031441302', 'Z1829877434', '1-methanesulfonyl-N-{spiro[3.4]octan-1-yl}piperidin-3-amine', 'AKOS031441302', '1-methanesulfonyl-N-{spiro[3.4]octan-1-yl}piperidin-3-amine', None]	286.171499	1.7227999999999992	positive	enamdisc	pluskal_enamine_5007_M7_id
MLOKKBMDZPDHTN-UHFFFAOYSA-N	MLOKKBMDZPDHTN	CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21	CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21	AKOS025411424	['AKOS025411424', 'Z1077959820', '1-({[(1-propyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)cyclohexan-1-ol', 'AKOS025411424', '1-({[(1-propyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)cyclohexan-1-ol', None]	301.215412	2.7479700000000005	positive	enamdisc	pluskal_enamine_5007_M7_id
GBEAHYYCQGHAKE-UHFFFAOYSA-N	GBEAHYYCQGHAKE	Clc1ccc(-c2nc(CN3CCOC4CCCCC43)co2)cc1	Clc1ccc(-c2nc(CN3CCOC4CCCCC43)co2)cc1	Z644685624	['Z644685624', '4-{[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl}-octahydro-2H-1,4-benzoxazine', 'Z644685624', '4-{[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl}-octahydro-2H-1,4-benzoxazine', None]	332.129156	3.7036700000000025	positive	enamdisc	pluskal_enamine_5007_M7_id
KUSSFYFJFHUXKX-UHFFFAOYSA-N	KUSSFYFJFHUXKX	Cc1c(C(=O)N(C)Cc2ncn[nH]2)cc(C(C)C)o1	Cc1c(C(=O)N(C)Cc2ncn[nH]2)cc(C(C)C)o1	Z2071369768	['Z2071369768', 'N,2-dimethyl-5-(propan-2-yl)-N-[(4H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide', 'Z2071369768', 'N,2-dimethyl-5-(propan-2-yl)-N-[(4H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide', None]	262.142976	1.88288	both	enamdisc	pluskal_enamine_5007_M7_id
NIUGCRASPLRBMU-ZWKOTPCHSA-N	NIUGCRASPLRBMU	Cc1c(C(=O)NC2CC2c2cc(F)ccc2)nnn1Cc1ccc(F)cc1	Cc1c(C(=O)N[C@@H]2C[C@H]2c2cc(F)ccc2)nnn1Cc1ccc(F)cc1	Z1919935807	['Z1919935807', 'N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-1-[(4-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide', 'Z1919935807', 'N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-1-[(4-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide', None]	368.144868	2.980080000000001	positive	enamdisc	pluskal_enamine_5007_M7_id
WFSMJCJZPIPWAW-UHFFFAOYSA-N	WFSMJCJZPIPWAW	CC1(O)CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	CC1(O)CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	Z1417300806	['Z1417300806', '4-hydroxy-4-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide', 'Z1417300806', '4-hydroxy-4-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide', None]	318.119127	2.12088	both	enamdisc	pluskal_enamine_5007_M7_id
VCPRVQWCKVNCGU-UHFFFAOYSA-N	VCPRVQWCKVNCGU	Cc1c(Oc2c3sccc3ncn2)cc([N+](=O)[O-])cc1	Cc1c(Oc2c3sccc3ncn2)cc([N+](=O)[O-])cc1	4-(2-Methyl-5-nitrophenoxy)thieno[3,2-d]pyrimidine	['4-(2-Methyl-5-nitrophenoxy)thieno[3,2-d]pyrimidine' 'Z645743682']	287.036462	1.91166	positive	enamdisc	pluskal_enamine_5007_M8_id
HDOAZLKCARDBQS-UHFFFAOYSA-N	HDOAZLKCARDBQS	Cn1cc(Br)cc(NC(=O)N2CC3(CCC3)C2c2ccccc2)c1=O	Cn1cc(Br)cc(NC(=O)N2CC3(CCC3)C2c2ccccc2)c1=O	Z2215842668	['Z2215842668', 'N-(5-bromo-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-1-phenyl-2-azaspiro[3.3]heptane-2-carboxamide', 'Z2215842668', 'N-(5-bromo-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-1-phenyl-2-azaspiro[3.3]heptane-2-carboxamide', None]	401.073889	4.371470000000003	positive	enamdisc	pluskal_enamine_5007_M8_id
YYXXATNCZLZHNF-UHFFFAOYSA-N	YYXXATNCZLZHNF	Cc1ncc(S(=O)(=O)Nc2cnc(N3CCCCC3)cc2)cc1	Cc1ncc(S(=O)(=O)Nc2cnc(N3CCCCC3)cc2)cc1	AKOS033731128	['AKOS033731128', 'Z2011240398', '6-methyl-N-(6-piperidin-1-ylpyridin-3-yl)pyridine-3-sulfonamide', '6-methyl-N-[6-(piperidin-1-yl)pyridin-3-yl]pyridine-3-sulfonamide', 'AKOS033731128', '6-methyl-N-[6-(piperidin-1-yl)pyridin-3-yl]pyridine-3-sulfonamide', None]	332.130697	1.65218	both	enamdisc	pluskal_enamine_5007_M8_id
OCNDQXDBTJZWIM-UHFFFAOYSA-N	OCNDQXDBTJZWIM	Clc1cccc(-c2nnc(NC3CCN(C4CC4)CC3)o2)c1	Clc1cccc(-c2nnc(NC3CCN(C4CC4)CC3)o2)c1	N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-cyclopropylpiperidin-4-amine	['N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-cyclopropylpiperidin-4-amine']	318.124739	2.668070000000001	positive	enamdisc	pluskal_enamine_5007_M8_id
KIZGCUCYTGKIRL-SNVBAGLBSA-N	KIZGCUCYTGKIRL	CC1COCCN1Cc1cn(-c2cn(C)nc2)nn1	C[C@@H]1COCCN1Cc1cn(-c2cn(C)nc2)nn1	Z2982744304	['Z2982744304', '(3R)-3-methyl-4-{[1-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-4-yl]methyl}morpholine', 'Z2982744304', '(3R)-3-methyl-4-{[1-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-4-yl]methyl}morpholine', None]	262.154209	-0.0232200000000004	positive	enamdisc	pluskal_enamine_5007_M8_id
OPTOTRITMWERGJ-UHFFFAOYSA-N	OPTOTRITMWERGJ	Cc1c(C(C)NC(=O)c2c3CCCCc3no2)cnn1-c1ccc(F)cc1	Cc1c(C(C)NC(=O)c2c3CCCCc3no2)cnn1-c1ccc(F)cc1	Z2621434902	['Z2621434902', 'N-{1-[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide', 'Z2621434902', 'N-{1-[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide', None]	368.164854	3.2140600000000017	positive	enamdisc	pluskal_enamine_5007_M8_id
LQIDVSGBOFGVTC-UHFFFAOYSA-N	LQIDVSGBOFGVTC	O=S(=O)(Nc1cc(F)ccc1)c1cc2c(cc1)nccc2	O=S(=O)(Nc1cc(F)ccc1)c1cc2c(cc1)nccc2	N-(3-fluorophenyl)quinoline-6-sulfonamide	['N-(3-fluorophenyl)quinoline-6-sulfonamide']	302.052527	2.2576600000000004	both	enamdisc	pluskal_enamine_5007_M8_id
DRBZLMKBNNUXFH-UHFFFAOYSA-N	DRBZLMKBNNUXFH	O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1	O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1	N-cyclohexyl-4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-1-carboxamide	['N-cyclohexyl-4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-1-carboxamide']	345.162331	2.04657	both	enamdisc	pluskal_enamine_5007_M8_id
POOMBNGBSWJWJF-UHFFFAOYSA-N	POOMBNGBSWJWJF	Cc1cc(C(=O)N(C)CC2CCCCC2)cc(=O)[nH]1	Cc1cc(C(=O)N(C)CC2CCCCC2)cc(=O)[nH]1	Z1609287194	['Z1609287194', 'N-(cyclohexylmethyl)-2-hydroxy-N,6-dimethylpyridine-4-carboxamide', 'Z1609287194', 'N-(cyclohexylmethyl)-2-hydroxy-N,6-dimethylpyridine-4-carboxamide', None]	262.168128	3.1260900000000014	positive	enamdisc	pluskal_enamine_5007_M9_id
BVXYCVIUUYYBLP-UHFFFAOYSA-N	BVXYCVIUUYYBLP	O=C(Cn1ncc2ccccc2c1=O)Nc1nncs1	O=C(Cn1ncc2ccccc2c1=O)Nc1nncs1	2-(1-oxophthalazin-2(1H)-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide	['2-(1-oxophthalazin-2(1H)-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide', '1282102-75-3', 'EiM08-19773', 'AKOS005758563', 'AKOS016401858', 'Z316498866', '2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide', '2-(1-oxophthalazin-2(1H)-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide', '2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide', None]	287.047696	0.9775599999999998	both	enamdisc	pluskal_enamine_5007_M9_id
JVMTYTDNXNVCDX-UHFFFAOYSA-N	JVMTYTDNXNVCDX	Cc1nccc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n1	Cc1nccc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n1	4-hydroxy-N-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)azepane-1-carboxamide	['4-hydroxy-N-(2-methylpyrimidin-4-yl)-4-(trifluoromethyl)azepane-1-carboxamide']	318.13036	1.6609	both	enamdisc	pluskal_enamine_5007_M9_id
CMGSKXYPXRYDEJ-UHFFFAOYSA-N	CMGSKXYPXRYDEJ	CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O	CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O	2-methyl-1-{2-methyl-4-[3-(trifluoromethyl)pyridine-4-carbonyl]piperazin-1-yl}propan-2-ol	['2-methyl-1-{2-methyl-4-[3-(trifluoromethyl)pyridine-4-carbonyl]piperazin-1-yl}propan-2-ol']	345.166412	1.90818	positive	enamdisc	pluskal_enamine_5007_M9_id
RXQSTJSTZGNHFT-UHFFFAOYSA-N	RXQSTJSTZGNHFT	NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1	NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1	Z2028178319	"['Z2028178319'
 '1-(1-Benzylcyclopropanecarbonyl)-4-hydroxypiperidine-4-carboxamide']"	302.163043	0.7933900000000003	both	enamdisc	pluskal_enamine_5007_M9_id
KLAMGGQSYGBHOU-UHFFFAOYSA-N	KLAMGGQSYGBHOU	Cc1nn(-c2ccc(NC(=O)c3c4cccnc4n[nH]3)cc2)c(C)c1	Cc1nn(-c2ccc(NC(=O)c3c4cccnc4n[nH]3)cc2)c(C)c1	Z4335748258	['Z4335748258', 'N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxamide', 'Z4335748258', 'N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxamide', None]	332.138559	1.8495699999999995	both	enamdisc	pluskal_enamine_5007_M9_id
UMSUPQOJRUHBOE-UHFFFAOYSA-N	UMSUPQOJRUHBOE	O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)N2CCc3ccccc32)C1	O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)N2CCc3ccccc32)C1	Z1132072918	['Z1132072918', '3-[1-(2,3-dihydro-1H-indole-1-carbonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)urea', 'Z1132072918', '3-[1-(2,3-dihydro-1H-indole-1-carbonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)urea', None]	368.164854	2.3882700000000003	both	enamdisc	pluskal_enamine_5007_M9_id
YKOJESPLKLXMLF-UHFFFAOYSA-N	YKOJESPLKLXMLF	NC(=O)c1c(F)ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1	NC(=O)c1c(F)ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1	Z1037765960	['Z1037765960', 'N-(3-carbamoyl-4-fluorophenyl)-1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxamide', 'Z1037765960', 'N-(3-carbamoyl-4-fluorophenyl)-1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxamide', None]	401.128803	2.3645400000000008	both	enamdisc	pluskal_enamine_5007_M9_id
LSGDOGQSQHZZJS-UHFFFAOYSA-N	LSGDOGQSQHZZJS	Cc1nsc2c1c(=O)n(Cc1ccc(CO)cc1)cn2	Cc1nsc2c1c(=O)n(Cc1ccc(CO)cc1)cn2	Z1982420917	['Z1982420917', '5-{[4-(hydroxymethyl)phenyl]methyl}-3-methyl-4H,5H-[1,2]thiazolo[5,4-d]pyrimidin-4-one', 'Z1982420917', '5-{[4-(hydroxymethyl)phenyl]methyl}-3-methyl-4H,5H-[1,2]thiazolo[5,4-d]pyrimidin-4-one', None]	287.072848	2.00936	positive	enamdisc	pluskal_enamine_5007_M10_id
NMGRCZDIONFDEY-UHFFFAOYSA-N	NMGRCZDIONFDEY	Cc1nc(C2(NC(=O)c3cccn3C(C)C)CCCC2)no1	Cc1nc(C2(NC(=O)c3cccn3C(C)C)CCCC2)no1	Z1546318832	['Z1546318832', 'N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-1-(propan-2-yl)-1H-pyrrole-2-carboxamide', 'Z1546318832', 'N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-1-(propan-2-yl)-1H-pyrrole-2-carboxamide', None]	302.174276	2.7955900000000007	positive	enamdisc	pluskal_enamine_5007_M10_id
FQRMPKBIOYAENR-UHFFFAOYSA-N	FQRMPKBIOYAENR	Cc1nn(-c2cccc(NC(=O)c3c4ncccn4nc3)c2)c(C)c1	Cc1nn(-c2cccc(NC(=O)c3c4ncccn4nc3)c2)c(C)c1	Z444195264	['Z444195264', 'N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Z444195264', 'N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	332.138559	1.83518	positive	enamdisc	pluskal_enamine_5007_M10_id
TZLOYAYGYUUADL-UHFFFAOYSA-N	TZLOYAYGYUUADL	Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1	Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1	Z3688908311	['Z3688908311', 'N-{1-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl}-3-(4-methylbenzenesulfonyl)propanamide', 'Z3688908311', 'N-{1-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl}-3-(4-methylbenzenesulfonyl)propanamide', None]	402.11619	1.97838	both	enamdisc	pluskal_enamine_5007_M10_id
DAQDBWOEPMPFFQ-UHFFFAOYSA-N	DAQDBWOEPMPFFQ	CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12	CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12	Z1816585158	['Z1816585158', 'N-(2-methyl-2,3-dihydro-1H-inden-1-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide', 'Z1816585158', 'N-(2-methyl-2,3-dihydro-1H-inden-1-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide', None]	318.136828	3.498740000000001	both	enamdisc	pluskal_enamine_5007_M10_id
NVFYSQLENYEOHT-UHFFFAOYSA-N	NVFYSQLENYEOHT	COc1c(C)ccc(C(=O)N(C)C2CCNCC2)c1	COc1c(C)ccc(C(=O)N(C)C2CCNCC2)c1	AKOS005894392	['AKOS005894392', '3-methoxy-N,4-dimethyl-N-piperidin-4-ylbenzamide', 'Z439512670', '3-methoxy-N,4-dimethyl-N-(piperidin-4-yl)benzamide', 'AKOS005894392', '3-methoxy-N,4-dimethyl-N-(piperidin-4-yl)benzamide', None]	262.168128	1.2557899999999995	positive	enamdisc	pluskal_enamine_5007_M10_id
ZKNUSNSSCSCFHH-FFPFEORLSA-N	ZKNUSNSSCSCFHH	Cc1c(C)c2c(nc(C(C)N3CC(N)C(c4ccccc4)C3)[nH]c2=O)s1	Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1	Z2448068982	['Z2448068982', '2-{1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'Z2448068982', '2-{1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	368.167082	3.341770000000002	both	enamdisc	pluskal_enamine_5007_M10_id
NEBKATBCBQBMFK-UHFFFAOYSA-N	NEBKATBCBQBMFK	CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1	CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1	Z1528514151	['Z1528514151', 'N-{[4-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)morpholin-2-yl]methyl}acetamide', 'Z1528514151', 'N-{[4-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)morpholin-2-yl]methyl}acetamide', None]	345.168856	0.08267	both	enamdisc	pluskal_enamine_5007_M10_id
CQHJKVGKFNTDQN-UHFFFAOYSA-N	CQHJKVGKFNTDQN	COCC(NS(=O)(=O)c1c(C)cc(C)cc1)C(=O)O	COCC(NS(=O)(=O)c1c(C)cc(C)cc1)C(=O)O	AKOS019646067	['AKOS019646067', 'Z1436156305', '2-[(2,4-Dimethylphenyl)sulfonylamino]-3-methoxypropanoic acid', '2-(2,4-dimethylbenzenesulfonamido)-3-methoxypropanoic acid', 'AKOS019646067', '2-(2,4-dimethylbenzenesulfonamido)-3-methoxypropanoic acid', None]	287.082744	0.46391	negative	enamdisc	pluskal_enamine_5007_M11_id
OCELWXWVAPXFMX-RHSMWYFYSA-N	OCELWXWVAPXFMX	Cc1c(CNC2CCC(=O)NC2c2ccnn2C)ccc(Cl)c1	Cc1c(CN[C@@H]2CCC(=O)N[C@H]2c2ccnn2C)ccc(Cl)c1	Z2052473366	['Z2052473366', '(5R,6R)-5-{[(4-chloro-2-methylphenyl)methyl]amino}-6-(1-methyl-1H-pyrazol-5-yl)piperidin-2-one', 'Z2052473366', '(5R,6R)-5-{[(4-chloro-2-methylphenyl)methyl]amino}-6-(1-methyl-1H-pyrazol-5-yl)piperidin-2-one', None]	332.140389	2.32729	positive	enamdisc	pluskal_enamine_5007_M11_id
YSRXGBLGOURHBK-UHFFFAOYSA-N	YSRXGBLGOURHBK	Cc1nccc(NC2CCN(C(=O)C(C)C)CC2)n1	Cc1nccc(NC2CCN(C(=O)C(C)C)CC2)n1	AKOS033223862	['AKOS033223862', 'Z1272177557', '2-methyl-1-{4-[(2-methylpyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one', 'AKOS033223862', '2-methyl-1-{4-[(2-methylpyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one', None]	262.179361	1.4085999999999996	positive	enamdisc	pluskal_enamine_5007_M11_id
MMQQHKZTIQNGDW-UHFFFAOYSA-N	MMQQHKZTIQNGDW	Cc1cc(C2CCCN(C(=O)NCCc3ccco3)C2)n[nH]1	Cc1cc(C2CCCN(C(=O)NCCc3ccco3)C2)n[nH]1	AKOS033731430	['AKOS033731430', 'Z2011718687', 'N-[2-(furan-2-yl)ethyl]-3-(3-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide', 'AKOS033731430', 'N-[2-(furan-2-yl)ethyl]-3-(3-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide', None]	302.174276	2.27869	both	enamdisc	pluskal_enamine_5007_M11_id
IBCLGIVPTJJENM-UHFFFAOYSA-N	IBCLGIVPTJJENM	Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2c1cc(F)cc2	Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2c1cc(F)cc2	Z838856220	['Z838856220', 'N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-methyl-2-oxopiperidine-4-carboxamide', 'Z838856220', 'N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-methyl-2-oxopiperidine-4-carboxamide', None]	318.137971	1.82708	both	enamdisc	pluskal_enamine_5007_M11_id
RZGNXBLTTKCBFC-UHFFFAOYSA-N	RZGNXBLTTKCBFC	Cn1cnc(S(=O)(=O)NC2CCN(c3cc(OC(F)(F)F)ccc3)C2=O)c1	Cn1cnc(S(=O)(=O)NC2CCN(c3cc(OC(F)(F)F)ccc3)C2=O)c1	Z1205431837	['Z1205431837', '1-methyl-N-{2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl}-1H-imidazole-4-sulfonamide', 'Z1205431837', '1-methyl-N-{2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl}-1H-imidazole-4-sulfonamide', None]	404.076611	0.4514699999999998	both	enamdisc	pluskal_enamine_5007_M11_id
ALJWGTBIMCXGPL-UHFFFAOYSA-N	ALJWGTBIMCXGPL	O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1	O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1	Z1063646360	"['Z1063646360'
 'N-[2-(3-hydroxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide']"	345.205242	1.46158	both	enamdisc	pluskal_enamine_5007_M11_id
JTGJBRACJBCOSP-UHFFFAOYSA-N	JTGJBRACJBCOSP	COC(=O)c1cncc(C(=O)N2CCC(C(O)c3ccccc3C)CC2)c1	COC(=O)c1cncc(C(=O)N2CCC(C(O)c3ccccc3C)CC2)c1	Z2091414679	['Z2091414679', 'methyl 5-{4-[hydroxy(2-methylphenyl)methyl]piperidine-1-carbonyl}pyridine-3-carboxylate', 'Z2091414679', 'methyl 5-{4-[hydroxy(2-methylphenyl)methyl]piperidine-1-carbonyl}pyridine-3-carboxylate', None]	368.173607	2.5435800000000004	positive	enamdisc	pluskal_enamine_5007_M11_id
UWONEXGHFQBGQH-NSHDSACASA-N	UWONEXGHFQBGQH	CC(C)C(NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F	CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F	Z1819037452	['Z1819037452', '3-methyl-4-oxo-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide', 'Z1819037452', '3-methyl-4-oxo-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide', None]	332.146011	2.22537	positive	enamdisc	pluskal_enamine_5007_M12_id
MSRDPCMHNHCDGQ-UHFFFAOYSA-N	MSRDPCMHNHCDGQ	O=C(O)Cn1ccc(NC(=O)c2cc3c(cc2)OCC3)n1	O=C(O)Cn1ccc(NC(=O)c2cc3c(cc2)OCC3)n1	Z1603501228	['Z1603501228', '2-[3-(2,3-Dihydro-1-benzofuran-5-carbonylamino)pyrazol-1-yl]acetic acid', '2-[3-(2,3-dihydro-1-benzofuran-5-amido)-1H-pyrazol-1-yl]acetic acid', 'Z1603501228', '2-[3-(2,3-dihydro-1-benzofuran-5-amido)-1H-pyrazol-1-yl]acetic acid', None]	287.090606	0.20246	both	enamdisc	pluskal_enamine_5007_M12_id
VNGYQDRKCMKCJI-UHFFFAOYSA-N	VNGYQDRKCMKCJI	COCc1nc(C(C)Oc2c(Cl)cc(Br)cc2)no1	COCc1nc(C(C)Oc2c(Cl)cc(Br)cc2)no1	Z3369016730	['Z3369016730', '3-[1-(4-bromo-2-chlorophenoxy)ethyl]-5-(methoxymethyl)-1,2,4-oxadiazole', 'Z3369016730', '3-[1-(4-bromo-2-chlorophenoxy)ethyl]-5-(methoxymethyl)-1,2,4-oxadiazole', None]	345.971982	3.200070000000002	missing	enamdisc	pluskal_enamine_5007_M12_id
WGSLDDMSJQVOPF-UHFFFAOYSA-N	WGSLDDMSJQVOPF	CN=S1(=O)CCC2(CC1)CN(C(=O)c1c(C(C)(C)C)[nH]cn1)CCO2	CN=S1(=O)CCC2(CC1)CN(C(=O)c1c(C(C)(C)C)[nH]cn1)CCO2	Z3416611992	['Z3416611992', '4-(4-tert-butyl-1H-imidazole-5-carbonyl)-9-(methylimino)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', 'Z3416611992', '4-(4-tert-butyl-1H-imidazole-5-carbonyl)-9-(methylimino)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', None]	368.188212	1.7005799999999998	both	enamdisc	pluskal_enamine_5007_M12_id
UUCMUBGNKJJCRO-UHFFFAOYSA-N	UUCMUBGNKJJCRO	COC(C)CS(=O)(=O)Nc1c2[nH]ncc2cc(Cl)c1	COC(C)CS(=O)(=O)Nc1c2[nH]ncc2cc(Cl)c1	N-(5-chloro-1H-indazol-7-yl)-2-methoxypropane-1-sulfonamide	['N-(5-chloro-1H-indazol-7-yl)-2-methoxypropane-1-sulfonamide']	303.04444	1.18387	both	enamdisc	pluskal_enamine_5007_M12_id
NKWFVTGGBLXXOT-UHFFFAOYSA-N	NKWFVTGGBLXXOT	CN(C)S(=O)(=O)c1c(Cl)cc(C(=O)O)cc1	CN(C)S(=O)(=O)c1c(Cl)cc(C(=O)O)cc1	3-Chloro-4-(dimethylsulfamoyl)benzoic acid	"['3-Chloro-4-(dimethylsulfamoyl)benzoic acid' '1263276-33-0'
 'SCHEMBL20488810' 'Z1682280308']"	263.001906	1.1257800000000004	negative	enamdisc	pluskal_enamine_5007_M12_id
YDIQKYGKEIUBBZ-UHFFFAOYSA-N	YDIQKYGKEIUBBZ	O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1	O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1	AKOS034796823	['AKOS034796823', 'Z1506530958', '1-[1-(2-Fluorophenyl)pyrazol-4-yl]-3-(4-hydroxycyclohexyl)urea', '3-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea', 'AKOS034796823', '3-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea', None]	318.149204	1.86578	both	enamdisc	pluskal_enamine_5007_M12_id
BOBMUNTYQHQZQV-UHFFFAOYSA-N	BOBMUNTYQHQZQV	Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1	Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1	Z2217822030	['Z2217822030', '5-amino-1-(pyridin-2-yl)-N-[3-(thiophene-2-amido)phenyl]-1H-pyrazole-4-carboxamide', 'Z2217822030', '5-amino-1-(pyridin-2-yl)-N-[3-(thiophene-2-amido)phenyl]-1H-pyrazole-4-carboxamide', None]	404.105545	1.9743399999999995	both	enamdisc	pluskal_enamine_5007_M12_id
UPOAIRQQCFCLKH-GJZGRUSLSA-N	UPOAIRQQCFCLKH	COC1CC(CNC(=O)C2CCCC2)N(c2ncnc(C)c2)C1	CO[C@H]1C[C@@H](CNC(=O)C2CCCC2)N(c2ncnc(C)c2)C1	Z2762239810	['Z2762239810', 'N-{[(2S,4S)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl}cyclopentanecarboxamide', 'Z2762239810', 'N-{[(2S,4S)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl}cyclopentanecarboxamide', None]	318.205576	1.2497999999999994	both	enamdisc	pluskal_enamine_5007_M13_id
RSXXSMJAEQDDPX-UHFFFAOYSA-N	RSXXSMJAEQDDPX	CC(=O)Nc1c(F)ccc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1	CC(=O)Nc1c(F)ccc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1	AKOS026061866	['AKOS026061866', '4-(3-acetamido-4-fluorobenzenesulfonamido)-4-methylpentanoic acid', 'AKOS026061866', '4-(3-acetamido-4-fluorobenzenesulfonamido)-4-methylpentanoic acid', None]	346.099871	1.2171799999999997	both	enamdisc	pluskal_enamine_5007_M13_id
HFYFOEKVTBFYIS-UHFFFAOYSA-N	HFYFOEKVTBFYIS	Cc1c(S(=O)(=O)NC(C)CC(=O)O)scc1	Cc1c(S(=O)(=O)NC(C)CC(=O)O)scc1	AKOS033573907	['AKOS033573907', '3-(3-methylthiophene-2-sulfonamido)butanoic acid', 'AKOS033573907', '3-(3-methylthiophene-2-sulfonamido)butanoic acid', None]	263.0286	1.0353	negative	enamdisc	pluskal_enamine_5007_M13_id
QJDBVFIYCPMUKR-UHFFFAOYSA-N	QJDBVFIYCPMUKR	COCC(N)C(=O)Nc1ccc(OCc2noc(C3CC3)n2)cc1	COCC(N)C(=O)Nc1ccc(OCc2noc(C3CC3)n2)cc1	Z2437374768	['Z2437374768', '2-amino-N-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl}-3-methoxypropanamide', 'Z2437374768', '2-amino-N-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl}-3-methoxypropanamide', None]	332.148455	0.4857600000000011	positive	enamdisc	pluskal_enamine_5007_M13_id
CZLUGXGLLYSROW-UHFFFAOYSA-N	CZLUGXGLLYSROW	CN1C(=O)CC(C(=O)N2CCN(c3nccn3C)CC2)C1c1cnccc1	CN1C(=O)CC(C(=O)N2CCN(c3nccn3C)CC2)C1c1cnccc1	Z1281833079	['Z1281833079', '1-methyl-4-[4-(1-methyl-1H-imidazol-2-yl)piperazine-1-carbonyl]-5-(pyridin-3-yl)pyrrolidin-2-one', 'Z1281833079', '1-methyl-4-[4-(1-methyl-1H-imidazol-2-yl)piperazine-1-carbonyl]-5-(pyridin-3-yl)pyrrolidin-2-one', None]	368.196074	0.2479800000000012	positive	enamdisc	pluskal_enamine_5007_M13_id
DJKROLTXLZJZGJ-UHFFFAOYSA-N	DJKROLTXLZJZGJ	Cc1c(C(=O)NCC(O)C2CCCCC2)sc(-c2c(C)c(C)nn(C)c2=O)n1	Cc1c(C(=O)NCC(O)C2CCCCC2)sc(-c2c(C)c(C)nn(C)c2=O)n1	Z1159639296	['Z1159639296', 'N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-2-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-1,3-thiazole-5-carboxamide', 'Z1159639296', 'N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-2-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-1,3-thiazole-5-carboxamide', None]	404.188212	2.801090000000001	both	enamdisc	pluskal_enamine_5007_M13_id
APIMWWSEJUFLJD-UHFFFAOYSA-N	APIMWWSEJUFLJD	CC1CS(=O)(=O)CCN1C(=O)NCCc1nccs1	CC1CS(=O)(=O)CCN1C(=O)NCCc1nccs1	Z1247579448	['Z1247579448', '3-methyl-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-1lambda6-thiomorpholine-4-carboxamide', 'Z1247579448', '3-methyl-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-1lambda6-thiomorpholine-4-carboxamide', None]	303.071133	0.45939	both	enamdisc	pluskal_enamine_5007_M13_id
XVDQADRMVGUWEZ-UHFFFAOYSA-N	XVDQADRMVGUWEZ	CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O	CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O	AKOS026778648	['AKOS026778648', 'Z1659977445', '2-methyl-3-{[4-(1H-pyrazol-1-yl)phenyl]formamido}butanoic acid', 'AKOS026778648', '2-methyl-3-{[4-(1H-pyrazol-1-yl)phenyl]formamido}butanoic acid', None]	287.126991	1.4665800000000002	both	enamdisc	pluskal_enamine_5007_M13_id
GDSJROXIYAYCBX-UHFFFAOYSA-N	GDSJROXIYAYCBX	O=C(Cn1cc(CC2(O)CCC2)nn1)N1CCC(Cc2ccccc2)CC1	O=C(Cn1cc(CC2(O)CCC2)nn1)N1CCC(Cc2ccccc2)CC1	AKOS034051124	['AKOS034051124', 'Z2844879242', '1-(4-Benzylpiperidin-1-yl)-2-[4-[(1-hydroxycyclobutyl)methyl]triazol-1-yl]ethanone', '1-(4-benzylpiperidin-1-yl)-2-{4-[(1-hydroxycyclobutyl)methyl]-1H-1,2,3-triazol-1-yl}ethan-1-one', 'AKOS034051124', '1-(4-benzylpiperidin-1-yl)-2-{4-[(1-hydroxycyclobutyl)methyl]-1H-1,2,3-triazol-1-yl}ethan-1-one', None]	368.221226	2.10748	positive	enamdisc	pluskal_enamine_5007_M14_id
FPRIEIBWWVUCAC-UHFFFAOYSA-N	FPRIEIBWWVUCAC	O=C(Cc1cc(O)ccc1)N1CCC(C(=O)N2CCOCC2)CC1	O=C(Cc1cc(O)ccc1)N1CCC(C(=O)N2CCOCC2)CC1	2-(3-hydroxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one	['2-(3-hydroxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one']	332.173607	0.5149799999999998	both	enamdisc	pluskal_enamine_5007_M14_id
ZPSOLGWVJOLWST-UHFFFAOYSA-N	ZPSOLGWVJOLWST	COc1c(C(=O)NCc2cc(C(=O)O)c(C)o2)cc(C)cc1	COc1c(C(=O)NCc2cc(C(=O)O)c(C)o2)cc(C)cc1	Z730784476	['Z730784476', '5-{[(2-methoxy-5-methylphenyl)formamido]methyl}-2-methylfuran-3-carboxylic acid', 'Z730784476', '5-{[(2-methoxy-5-methylphenyl)formamido]methyl}-2-methylfuran-3-carboxylic acid', None]	303.110673	1.7972799999999998	both	enamdisc	pluskal_enamine_5007_M14_id
CJSDDNONPDEDQR-UHFFFAOYSA-N	CJSDDNONPDEDQR	Cc1cc(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1Cl	Cc1cc(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1Cl	Z1601688127	['Z1601688127', '1-(2-chlorophenyl)-5-methyl-N-(2-oxoazepan-3-yl)-1H-pyrazole-3-carboxamide', 'Z1601688127', '1-(2-chlorophenyl)-5-methyl-N-(2-oxoazepan-3-yl)-1H-pyrazole-3-carboxamide', None]	346.119654	1.93319	positive	enamdisc	pluskal_enamine_5007_M14_id
DEDRGXIMBSSJAU-UHFFFAOYSA-N	DEDRGXIMBSSJAU	NC(=O)c1c(N2CCC(c3nc4c(ccc(C(F)(F)F)c4)s3)CC2)ccnc1	NC(=O)c1c(N2CCC(c3nc4c(ccc(C(F)(F)F)c4)s3)CC2)ccnc1	Z1687437118	['Z1687437118', '4-{4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide', 'Z1687437118', '4-{4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide', None]	406.107517	3.2198400000000023	both	enamdisc	pluskal_enamine_5007_M14_id
PPWVTSOGMPMDFF-UHFFFAOYSA-N	PPWVTSOGMPMDFF	CCc1nc(C2CCCN2C(=O)Nc2ccncc2)no1	CCc1nc(C2CCCN2C(=O)Nc2ccncc2)no1	Z1343474908	['Z1343474908', '2-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-4-yl)pyrrolidine-1-carboxamide', 'Z1343474908', '2-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-4-yl)pyrrolidine-1-carboxamide', None]	287.138225	1.90597	positive	enamdisc	pluskal_enamine_5007_M14_id
NKPFFNLPNQIICZ-UHFFFAOYSA-N	NKPFFNLPNQIICZ	COc1ccccc1CNC(=O)c1c(C)nns1	COc1ccccc1CNC(=O)c1c(C)nns1	CMLDBU00000260	['CMLDBU00000260', 'N-(2-methoxybenzyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide', 'N-[(2-methoxyphenyl)methyl]-4-methylthiadiazole-5-carboxamide', 'CHEMBL399996', 'SCHEMBL11535590', 'AKOS005759794', 'AJ-1-168-1', 'Z89318367', 'N-[(2-methoxyphenyl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide', 'CMLDBU00000260', 'N-[(2-methoxyphenyl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide', None]	263.072848	1.15858	missing	enamdisc	pluskal_enamine_5007_M14_id
FCJVQKVZEULXDA-UHFFFAOYSA-N	FCJVQKVZEULXDA	CC(C)(C)C(=O)N1CCCC(Cn2cc(C3CCCC3)nn2)C1	CC(C)(C)C(=O)N1CCCC(Cn2cc(C3CCCC3)nn2)C1	Z2846681459	['Z2846681459', '1-{3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2,2-dimethylpropan-1-one', 'Z2846681459', '1-{3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2,2-dimethylpropan-1-one', None]	318.241962	3.1656900000000023	positive	enamdisc	pluskal_enamine_5007_M14_id
VOORLTDVTFEAGS-UHFFFAOYSA-N	VOORLTDVTFEAGS	O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCC(c2nnc3ccccn23)C1	O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCC(c2nnc3ccccn23)C1	Z279557754	['Z279557754', '1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine', 'Z279557754', '1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine', None]	406.130887	3.0889500000000014	both	enamdisc	pluskal_enamine_5007_M15_id
LXPZQHCOWOZMKD-UHFFFAOYSA-N	LXPZQHCOWOZMKD	CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1	CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1	Z2203601876	['Z2203601876', '3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole', 'Z2203601876', '3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole', None]	303.115381	2.2910500000000003	positive	enamdisc	pluskal_enamine_5007_M15_id
ZJCDZGIKEWFGSG-UHFFFAOYSA-N	ZJCDZGIKEWFGSG	COc1c(NC(=O)CN2c3c4c(cccc4ccc3)S2(=O)=O)cccn1	COc1c(NC(=O)CN2c3c4c(cccc4ccc3)S2(=O)=O)cccn1	Z509167076	['Z509167076', '2-{2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.0,4,12]dodeca-1(12),4,6,8,10-pentaen-3-yl}-N-(2-methoxypyridin-3-yl)acetamide', 'Z509167076', '2-{2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.0,4,12]dodeca-1(12),4,6,8,10-pentaen-3-yl}-N-(2-methoxypyridin-3-yl)acetamide', None]	369.078327	0.6307399999999999	positive	enamdisc	pluskal_enamine_5007_M15_id
JFLMDGIRBRFCAW-UHFFFAOYSA-N	JFLMDGIRBRFCAW	CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1	CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1	Z507848334	['Z507848334', '4-hydroxy-N-{[6-(4-methylpiperidin-1-yl)pyridin-3-yl]methyl}piperidine-1-carboxamide', 'Z507848334', '4-hydroxy-N-{[6-(4-methylpiperidin-1-yl)pyridin-3-yl]methyl}piperidine-1-carboxamide', None]	332.221226	1.5488799999999996	positive	enamdisc	pluskal_enamine_5007_M15_id
GPRSTQJBOCPCKQ-UHFFFAOYSA-N	GPRSTQJBOCPCKQ	CCCCC(=O)NS(=O)(=O)c1ccccc1Br	CCCCC(=O)NS(=O)(=O)c1ccccc1Br	Z614886312	['Z614886312', 'N-(2-bromobenzenesulfonyl)pentanamide', 'Z614886312', 'N-(2-bromobenzenesulfonyl)pentanamide', None]	318.987776	2.33619	negative	enamdisc	pluskal_enamine_5007_M15_id
XSIBQNJOOARUNM-UHFFFAOYSA-N	XSIBQNJOOARUNM	Cn1nnc2c(C(=O)N3CCC4(CCOC4)C3)ccnc21	Cn1nnc2c(C(=O)N3CCC4(CCOC4)C3)ccnc21	Z2011107112	['Z2011107112', '7-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-7-carbonyl}-2-oxa-7-azaspiro[4.4]nonane', 'Z2011107112', '7-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-7-carbonyl}-2-oxa-7-azaspiro[4.4]nonane', None]	287.138225	0.1327699999999996	positive	enamdisc	pluskal_enamine_5007_M15_id
QLEYANNORBNXLS-UHFFFAOYSA-N	QLEYANNORBNXLS	Cc1nc2nc(C(=O)N(C)CC(=O)O)nn2c(C)c1	Cc1nc2nc(C(=O)N(C)CC(=O)O)nn2c(C)c1	AKOS009368322	['AKOS009368322', '2-(1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methylformamido)acetic acid', 'AKOS009368322', '2-(1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methylformamido)acetic acid', None]	263.101839	-0.4805999999999994	both	enamdisc	pluskal_enamine_5007_M15_id
HMMPZVXHGJQSSR-UHFFFAOYSA-N	HMMPZVXHGJQSSR	COc1c(Cl)ccc(NC(=O)N2CCN(c3ccncc3)CC2)c1	COc1c(Cl)ccc(NC(=O)N2CCN(c3ccncc3)CC2)c1	Z1919569654	['Z1919569654', 'N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide', 'Z1919569654', 'N-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide', None]	346.119654	1.87407	both	enamdisc	pluskal_enamine_5007_M15_id
KJYXEYHUWDNXLF-UHFFFAOYSA-N	KJYXEYHUWDNXLF	Cc1cc(OCc2nc(C3(N)CCCC3)no2)c(C)cc1	Cc1cc(OCc2nc(C3(N)CCCC3)no2)c(C)cc1	Z2442443997	['Z2442443997', '1-{5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine', 'Z2442443997', '1-{5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine', None]	287.163377	2.31219	positive	enamdisc	pluskal_enamine_5007_M16_id
CGLWGMVWXCBZRZ-UHFFFAOYSA-N	CGLWGMVWXCBZRZ	CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1	CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1	Z423581000	['Z423581000', '2-[(4-bromophenyl)methanesulfonyl]-N-ethyl-N-methylacetamide', 'Z423581000', '2-[(4-bromophenyl)methanesulfonyl]-N-ethyl-N-methylacetamide', None]	333.003426	1.78749	positive	enamdisc	pluskal_enamine_5007_M16_id
GRKCFWQYKFPWIL-UHFFFAOYSA-N	GRKCFWQYKFPWIL	O=S(=O)(c1ccccc1OC(F)F)N1CCOCC12CC2	O=S(=O)(c1ccccc1OC(F)F)N1CCOCC12CC2	Z2017425699	['Z2017425699', '4-[2-(difluoromethoxy)benzenesulfonyl]-7-oxa-4-azaspiro[2.5]octane', 'Z2017425699', '4-[2-(difluoromethoxy)benzenesulfonyl]-7-oxa-4-azaspiro[2.5]octane', None]	319.068985	1.2710800000000002	missing	enamdisc	pluskal_enamine_5007_M16_id
MLCLAXSBWRJDBA-UHFFFAOYSA-N	MLCLAXSBWRJDBA	O=C(Nc1cnc(C(F)(F)F)cc1)NC1(CO)CCCC1	O=C(Nc1cnc(C(F)(F)F)cc1)NC1(CO)CCCC1	Z1538628496	['Z1538628496', '3-[1-(hydroxymethyl)cyclopentyl]-1-[6-(trifluoromethyl)pyridin-3-yl]urea', 'Z1538628496', '3-[1-(hydroxymethyl)cyclopentyl]-1-[6-(trifluoromethyl)pyridin-3-yl]urea', None]	303.119461	2.09168	both	enamdisc	pluskal_enamine_5007_M16_id
QFKBCHOYZFSLLQ-UHFFFAOYSA-N	QFKBCHOYZFSLLQ	CC(=O)N1CCN(C(=O)Cn2cnc3c(cc(C)c(F)c3)c2=O)CC1	CC(=O)N1CCN(C(=O)Cn2cnc3c(cc(C)c(F)c3)c2=O)CC1	Z1651290567	['Z1651290567', '3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-fluoro-6-methyl-3,4-dihydroquinazolin-4-one', 'Z1651290567', '3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-fluoro-6-methyl-3,4-dihydroquinazolin-4-one', None]	346.144119	0.9514800000000004	both	enamdisc	pluskal_enamine_5007_M16_id
CLEGYDUSEHWVRD-UHFFFAOYSA-N	CLEGYDUSEHWVRD	Cc1c(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c(N)no1	Cc1c(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c(N)no1	Z2166137467	['Z2166137467', '5-methyl-4-[(4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)sulfonyl]-1,2-oxazol-3-amine', 'Z2166137467', '5-methyl-4-[(4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)sulfonyl]-1,2-oxazol-3-amine', None]	369.114712	2.19416	positive	enamdisc	pluskal_enamine_5007_M16_id
OODNFMQQRNFRFQ-UHFFFAOYSA-N	OODNFMQQRNFRFQ	Cc1nnc(C(=O)N2CCCC(C)(C(=O)O)C2)cc1	Cc1nnc(C(=O)N2CCCC(C)(C(=O)O)C2)cc1	Z2327437722	['Z2327437722', '3-methyl-1-(6-methylpyridazine-3-carbonyl)piperidine-3-carboxylic acid', 'Z2327437722', '3-methyl-1-(6-methylpyridazine-3-carbonyl)piperidine-3-carboxylic acid', None]	263.126991	1.0025	both	enamdisc	pluskal_enamine_5007_M16_id
TVKPRLUJFBMJBZ-UHFFFAOYSA-N	TVKPRLUJFBMJBZ	COc1c(C)cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1	COc1c(C)cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1	Z740757120	['Z740757120', 'N-(4-methoxy-3-methylphenyl)-1-[(5-methylthiophen-2-yl)sulfonyl]piperidine-3-carboxamide', 'Z740757120', 'N-(4-methoxy-3-methylphenyl)-1-[(5-methylthiophen-2-yl)sulfonyl]piperidine-3-carboxamide', None]	408.117749	2.3524900000000004	both	enamdisc	pluskal_enamine_5007_M16_id
DLQSQLUIXMYHJR-TYZXPVIJSA-N	DLQSQLUIXMYHJR	NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC(O)C1	N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(O)C1	Z1723972442	['Z1723972442', '(2R)-2-amino-1-(3-hydroxypiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one', 'Z1723972442', '(2R)-2-amino-1-(3-hydroxypiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one', None]	287.163377	0.5378699999999992	both	enamdisc	pluskal_enamine_5007_M17_id
QIBQGKNGJVFYOD-UHFFFAOYSA-N	QIBQGKNGJVFYOD	CC(=O)NS(=O)(=O)c1cn(-c2cccc(C(F)(F)F)c2)nc1	CC(=O)NS(=O)(=O)c1cn(-c2cccc(C(F)(F)F)c2)nc1	N-({1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}sulfonyl)acetamide	['N-({1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}sulfonyl)acetamide']	333.039497	1.36317	negative	enamdisc	pluskal_enamine_5007_M17_id
SQFZEUBCWWUABH-UHFFFAOYSA-N	SQFZEUBCWWUABH	O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1	O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1	AKOS034087789	['AKOS034087789', 'Z2947171131', '[6-(Difluoromethoxy)pyridin-3-yl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone', '2-(difluoromethoxy)-5-[2-(pyridin-4-yl)pyrrolidine-1-carbonyl]pyridine', 'AKOS034087789', '2-(difluoromethoxy)-5-[2-(pyridin-4-yl)pyrrolidine-1-carbonyl]pyridine', None]	319.113233	2.4834700000000005	positive	enamdisc	pluskal_enamine_5007_M17_id
CDWBXYLZHPVYRZ-SECBINFHSA-N	CDWBXYLZHPVYRZ	COc1c(NC(=O)C2CCCC(=O)N2)cc(C)cn1	COc1c(NC(=O)[C@H]2CCCC(=O)N2)cc(C)cn1	Z1996962115	['Z1996962115', '(2R)-N-(2-methoxy-5-methylpyridin-3-yl)-6-oxopiperidine-2-carboxamide', 'Z1996962115', '(2R)-N-(2-methoxy-5-methylpyridin-3-yl)-6-oxopiperidine-2-carboxamide', None]	263.126991	0.1080899999999993	positive	enamdisc	pluskal_enamine_5007_M17_id
PXMMPYXIMGGWMJ-UHFFFAOYSA-N	PXMMPYXIMGGWMJ	CN(CC(F)(F)F)C(=O)Cn1cnc(C2CCC2)cc1=O	CN(CC(F)(F)F)C(=O)Cn1cnc(C2CCC2)cc1=O	Z1533189942	['Z1533189942', '2-(4-cyclobutyl-6-oxo-1,6-dihydropyrimidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide', 'Z1533189942', '2-(4-cyclobutyl-6-oxo-1,6-dihydropyrimidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide', None]	303.119461	2.3766800000000003	positive	enamdisc	pluskal_enamine_5007_M17_id
OQQWYYYGLGTHGQ-IIBYNOLFSA-N	OQQWYYYGLGTHGQ	Cc1ccc(C)c(OCC(=O)N2CCC3CCC32c2nnc(C(C)C)o2)c1	Cc1ccc(C)c(OCC(=O)N2CC[C@H]3CC[C@]32c2nnc(C(C)C)o2)c1	rac-2-(2,5-dimethylphenoxy)-1-[(1R,5R)-1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]-2-azabicyclo[3.2.0]heptan-2-yl]ethan-1-one	['rac-2-(2,5-dimethylphenoxy)-1-[(1R,5R)-1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]-2-azabicyclo[3.2.0]heptan-2-yl]ethan-1-one']	369.205242	3.0451900000000016	positive	enamdisc	pluskal_enamine_5007_M17_id
CAOLRRIZTNFEQL-UHFFFAOYSA-N	CAOLRRIZTNFEQL	NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1	NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1	Z2230613818	['Z2230613818', 'N-{4-[(2-carbamoylethyl)carbamoyl]phenyl}-2-[(pyridin-2-yl)amino]-1,3-thiazole-4-carboxamide', 'Z2230613818', 'N-{4-[(2-carbamoylethyl)carbamoyl]phenyl}-2-[(pyridin-2-yl)amino]-1,3-thiazole-4-carboxamide', None]	410.116109	0.8879499999999986	both	enamdisc	pluskal_enamine_5007_M17_id
AHGKWEUISWIJRX-UHFFFAOYSA-N	AHGKWEUISWIJRX	CCOc1c(NC(=O)N2CCN(CC(F)(F)F)C(C)C2)cccn1	CCOc1c(NC(=O)N2CCN(CC(F)(F)F)C(C)C2)cccn1	Z1542060873	['Z1542060873', 'N-(2-ethoxypyridin-3-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide', 'Z1542060873', 'N-(2-ethoxypyridin-3-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide', None]	346.161661	1.73758	positive	enamdisc	pluskal_enamine_5007_M17_id
HHUMEFIUHHPNMA-UHFFFAOYSA-N	HHUMEFIUHHPNMA	CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1	CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1	Z2046880161	['Z2046880161', '3-(difluoromethoxy)-1-(1-ethoxycyclopentanecarbonyl)azetidine', 'Z2046880161', '3-(difluoromethoxy)-1-(1-ethoxycyclopentanecarbonyl)azetidine', None]	263.1333	1.7856999999999998	positive	enamdisc	pluskal_enamine_5007_M18_id
KOWUZTINFKCHAC-UHFFFAOYSA-N	KOWUZTINFKCHAC	CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1	CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1	1-[(1-benzyl-1H-pyrazol-4-yl)sulfonyl]-3-methylpiperidine	['1-[(1-benzyl-1H-pyrazol-4-yl)sulfonyl]-3-methylpiperidine']	319.135448	2.18928	positive	enamdisc	pluskal_enamine_5007_M18_id
BPLDIMCBBGXXAC-UHFFFAOYSA-N	BPLDIMCBBGXXAC	Cc1nn(C)c(C)c1C(=O)NCc1nc(N(C)C)ccc1	Cc1nn(C)c(C)c1C(=O)NCc1nc(N(C)C)ccc1	Z1514587749	['Z1514587749', 'N-{[6-(dimethylamino)pyridin-2-yl]methyl}-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', 'Z1514587749', 'N-{[6-(dimethylamino)pyridin-2-yl]methyl}-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', None]	287.17461	0.8284900000000002	positive	enamdisc	pluskal_enamine_5007_M18_id
BWAGYCCVNYNFLO-UHFFFAOYSA-N	BWAGYCCVNYNFLO	N=S1(=O)CCCC2(CCCN2C(=O)c2cccc(C3CCC3)c2)C1	N=S1(=O)CCCC2(CCCN2C(=O)c2cccc(C3CCC3)c2)C1	Z3416648073	['Z3416648073', '1-(3-cyclobutylbenzoyl)-7-imino-7lambda6-thia-1-azaspiro[4.5]decan-7-one', 'Z3416648073', '1-(3-cyclobutylbenzoyl)-7-imino-7lambda6-thia-1-azaspiro[4.5]decan-7-one', None]	346.171499	3.660050000000002	positive	enamdisc	pluskal_enamine_5007_M18_id
FCGHQZPAOXRUCW-UHFFFAOYSA-N	FCGHQZPAOXRUCW	Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1	Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1	Z3272937455	['Z3272937455', '6-chloro-2-[(4-{2-methyl-[1,2,4]triazolo[1,5-a]pyrazin-5-yl}piperazin-1-yl)methyl]-3,4-dihydroquinazolin-4-one', 'Z3272937455', '6-chloro-2-[(4-{2-methyl-[1,2,4]triazolo[1,5-a]pyrazin-5-yl}piperazin-1-yl)methyl]-3,4-dihydroquinazolin-4-one', None]	410.137035	1.4120499999999996	both	enamdisc	pluskal_enamine_5007_M18_id
AYGMTSRXRMECPH-UHFFFAOYSA-N	AYGMTSRXRMECPH	Cc1noc(C2CCCN(C(=O)NCC3CCN(c4ccccc4)C3)C2)n1	Cc1noc(C2CCCN(C(=O)NCC3CCN(c4ccccc4)C3)C2)n1	Z933994052	['Z933994052', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboxamide', 'Z933994052', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboxamide', None]	369.216475	2.30349	positive	enamdisc	pluskal_enamine_5007_M18_id
RBIKGMJLWRMATR-UHFFFAOYSA-N	RBIKGMJLWRMATR	COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1	COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1	AKOS026137680	['AKOS026137680', 'Z1603598845', '2-[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]-2-(4-methoxyphenyl)acetic acid', 'AKOS026137680', '2-[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]-2-(4-methoxyphenyl)acetic acid', None]	303.121906	0.6662799999999993	both	enamdisc	pluskal_enamine_5007_M18_id
YYFHVFQOVZQZHG-UHFFFAOYSA-N	YYFHVFQOVZQZHG	CCC(NC(=O)c1nc(C)ncc1)(C(=O)O)c1ccc(Cl)cc1	CCC(NC(=O)c1nc(C)ncc1)(C(=O)O)c1ccc(Cl)cc1	Z2068105717	['Z2068105717', '2-(4-Chlorophenyl)-2-[(2-methylpyrimidine-4-carbonyl)amino]butanoic acid', '2-(4-chlorophenyl)-2-[(2-methylpyrimidin-4-yl)formamido]butanoic acid', 'Z2068105717', '2-(4-chlorophenyl)-2-[(2-methylpyrimidin-4-yl)formamido]butanoic acid', None]	333.088019	2.39419	both	enamdisc	pluskal_enamine_5007_M18_id
ZVHMLHUNJHXQQA-UHFFFAOYSA-N	ZVHMLHUNJHXQQA	CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1	CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1	N-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-2-propanamidopropanamide	['N-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-2-propanamidopropanamide']	303.133139	0.7574599999999994	both	enamdisc	pluskal_enamine_5007_M19_id
DQGNUQSLEUPEOW-UHFFFAOYSA-N	DQGNUQSLEUPEOW	CC(C)(C)c1nnc(CN2CCCC2c2ccccc2Cl)o1	CC(C)(C)c1nnc(CN2CCCC2c2ccccc2Cl)o1	Z645147928	['Z645147928', '2-tert-butyl-5-{[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-1,3,4-oxadiazole', 'Z645147928', '2-tert-butyl-5-{[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-1,3,4-oxadiazole', None]	319.14514	4.193470000000003	positive	enamdisc	pluskal_enamine_5007_M19_id
IROPJMUIMOHINO-UHFFFAOYSA-N	IROPJMUIMOHINO	O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1	O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1	AKOS025622787	['AKOS025622787', 'Z1455176204', '1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid', 'AKOS025622787', '1-[5-(trifluoromethyl)pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid', None]	288.072177	1.53768	both	enamdisc	pluskal_enamine_5007_M19_id
YQRHVGYAARQFNK-UHFFFAOYSA-N	YQRHVGYAARQFNK	CCc1cc(N2CCCC(CCC(=O)O)C2)ncn1	CCc1cc(N2CCCC(CCC(=O)O)C2)ncn1	AKOS010976221	"['AKOS010976221' 'Z852070396'
 '3-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]propanoic acid']"	263.163377	1.6848800000000002	both	enamdisc	pluskal_enamine_5007_M19_id
MMSWPPSMRPITOT-UHFFFAOYSA-N	MMSWPPSMRPITOT	CNS(=O)(=O)c1ccc(CNc2nn3c(-c4ccccc4F)nnc3cc2)cc1	CNS(=O)(=O)c1ccc(CNc2nn3c(-c4ccccc4F)nnc3cc2)cc1	Z815748076	['Z815748076', '4-({[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino}methyl)-N-methylbenzene-1-sulfonamide', 'Z815748076', '4-({[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino}methyl)-N-methylbenzene-1-sulfonamide', None]	412.111773	1.313039999999999	both	enamdisc	pluskal_enamine_5007_M19_id
IMBJCSQPBMTVIL-UHFFFAOYSA-N	IMBJCSQPBMTVIL	CN1C(=O)c2c(cc(NC(=O)c3c(Cl)c4ccccc4s3)cc2)C1=O	CN1C(=O)c2c(cc(NC(=O)c3c(Cl)c4ccccc4s3)cc2)C1=O	330202-09-0	"['330202-09-0'
 '3-chloro-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-benzothiophene-2-carboxamide'
 '3-chloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-benzothiophene-2-carboxamide'
 'ZINC01152200' 'Cambridge id 6875935' 'Oprea1_815006' 'CHEMBL5015606'
 'CCG-21218' 'AKOS001675889'
 '3-chloro-N-(2-methyl-1,3-dioxoisoindolin-5-yl)benzo[b]thiophene-2-carboxamide'
 'AB00122468-01' 'SR-01000501433' 'SR-01000501433-1' 'Z27627244'
 'F0359-0225']"	370.017891	3.059640000000001	missing	enamdisc	pluskal_enamine_5007_M19_id
ITQQJLOZBLPQPI-UHFFFAOYSA-N	ITQQJLOZBLPQPI	C[S+]([O-])Cc1ccccc1NC(=O)NC1CC2CC1C1CCCC21	C[S+]([O-])Cc1ccccc1NC(=O)NC1CC2CC1C1CCCC21	Z1687886319	['Z1687886319', '1-[2-(methanesulfinylmethyl)phenyl]-3-{tricyclo[5.2.1.0,2,6]decan-8-yl}urea', 'Z1687886319', '1-[2-(methanesulfinylmethyl)phenyl]-3-{tricyclo[5.2.1.0,2,6]decan-8-yl}urea', None]	346.171499	3.0759800000000013	both	enamdisc	pluskal_enamine_5007_M19_id
WOSFODLUAJJJGY-UHFFFAOYSA-N	WOSFODLUAJJJGY	Cc1c(CN(C)CC2COc3ccccc3O2)cc(C(=O)O)s1	Cc1c(CN(C)CC2COc3ccccc3O2)cc(C(=O)O)s1	Z2482842185	['Z2482842185', '4-({[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl](methyl)amino}methyl)-5-methylthiophene-2-carboxylic acid', 'Z2482842185', '4-({[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl](methyl)amino}methyl)-5-methylthiophene-2-carboxylic acid', None]	333.103479	1.93757	positive	enamdisc	pluskal_enamine_5007_M19_id
PRHSSPKWHDLOHB-UHFFFAOYSA-N	PRHSSPKWHDLOHB	CC(C)Nc1ncc(C(=O)NC2(C)CCOC2)cc1	CC(C)Nc1ncc(C(=O)NC2(C)CCOC2)cc1	Z1550477595	['Z1550477595', 'N-(3-methyloxolan-3-yl)-6-[(propan-2-yl)amino]pyridine-3-carboxamide', 'Z1550477595', 'N-(3-methyloxolan-3-yl)-6-[(propan-2-yl)amino]pyridine-3-carboxamide', None]	263.163377	1.3753799999999996	positive	enamdisc	pluskal_enamine_5007_M20_id
BRAMBNBRICQNEC-UHFFFAOYSA-N	BRAMBNBRICQNEC	Cc1ncc(C(=O)NC2(c3cc(F)ccc3)CCOCC2)[nH]1	Cc1ncc(C(=O)NC2(c3cc(F)ccc3)CCOCC2)[nH]1	Z1516214695	['Z1516214695', 'N-[4-(3-fluorophenyl)oxan-4-yl]-2-methyl-1H-imidazole-4-carboxamide', 'Z1516214695', 'N-[4-(3-fluorophenyl)oxan-4-yl]-2-methyl-1H-imidazole-4-carboxamide', None]	303.138305	2.12879	both	enamdisc	pluskal_enamine_5007_M20_id
IWGCHDNIYAGADF-UHFFFAOYSA-N	IWGCHDNIYAGADF	O=C(c1coc(-c2ccccc2)n1)N1CC(n2cccn2)Cc2ccccc21	O=C(c1coc(-c2ccccc2)n1)N1CC(n2cccn2)Cc2ccccc21	Z1275451062	['Z1275451062', '1-(2-phenyl-1,3-oxazole-4-carbonyl)-3-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline', 'Z1275451062', '1-(2-phenyl-1,3-oxazole-4-carbonyl)-3-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline', None]	370.142976	3.1122500000000013	positive	enamdisc	pluskal_enamine_5007_M20_id
WBASQCBMUKQMTQ-UHFFFAOYSA-N	WBASQCBMUKQMTQ	O=C(c1nn(-c2ccccc2)cn1)N1CCC(Cc2ccccc2)CC1	O=C(c1nn(-c2ccccc2)cn1)N1CCC(Cc2ccccc2)CC1	AKOS033426297	['AKOS033426297', 'Z1558279093', '4-benzyl-1-(1-phenyl-1H-1,2,4-triazole-3-carbonyl)piperidine', 'AKOS033426297', '4-benzyl-1-(1-phenyl-1H-1,2,4-triazole-3-carbonyl)piperidine', None]	346.179361	3.0627700000000013	positive	enamdisc	pluskal_enamine_5007_M20_id
XHQRICJALVTEOI-UHFFFAOYSA-N	XHQRICJALVTEOI	Cn1nncc1S(=O)(=O)N1CCC(C)(C)C1C(=O)O	Cn1nncc1S(=O)(=O)N1CCC(C)(C)C1C(=O)O	Z2475979254	['Z2475979254', '3,3-dimethyl-1-[(1-methyl-1H-1,2,3-triazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid', 'Z2475979254', '3,3-dimethyl-1-[(1-methyl-1H-1,2,3-triazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid', None]	288.089226	-0.4191099999999997	both	enamdisc	pluskal_enamine_5007_M20_id
WLLSKCRGAVQXDF-BETUJISGSA-N	WLLSKCRGAVQXDF	Cc1cccn2cc(CC(=O)N3CC4CS(=O)(=O)CC4C3)nc12	Cc1cccn2cc(CC(=O)N3C[C@@H]4CS(=O)(=O)C[C@@H]4C3)nc12	AKOS034823226	['AKOS034823226', 'Z2964301067', '1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethanone', '(3aR,6aS)-5-(2-{8-methylimidazo[1,2-a]pyridin-2-yl}acetyl)-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-2,2-dione', 'AKOS034823226', '(3aR,6aS)-5-(2-{8-methylimidazo[1,2-a]pyridin-2-yl}acetyl)-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-2,2-dione', None]	333.114712	0.3645899999999999	positive	enamdisc	pluskal_enamine_5007_M20_id
LNWUXZLOGKONSH-UHFFFAOYSA-N	LNWUXZLOGKONSH	CC1(C)COCCN1CCNC(=O)N1CCS(=O)(=O)CC1	CC1(C)COCCN1CCNC(=O)N1CCS(=O)(=O)CC1	Z1234420302	['Z1234420302', 'N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', 'Z1234420302', 'N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', None]	319.156577	-0.4627999999999976	both	enamdisc	pluskal_enamine_5007_M20_id
CVTYJBXLFJJXOH-UHFFFAOYSA-N	CVTYJBXLFJJXOH	CCN1CCN(C(=O)CC2CCN(C(=O)C3(c4cnccc4)CCCC3)CC2)CC1	CCN1CCN(C(=O)CC2CCN(C(=O)C3(c4cnccc4)CCCC3)CC2)CC1	Z2146435644	['Z2146435644', '1-(4-ethylpiperazin-1-yl)-2-{1-[1-(pyridin-3-yl)cyclopentanecarbonyl]piperidin-4-yl}ethan-1-one', 'Z2146435644', '1-(4-ethylpiperazin-1-yl)-2-{1-[1-(pyridin-3-yl)cyclopentanecarbonyl]piperidin-4-yl}ethan-1-one', None]	412.283826	2.631490000000001	positive	enamdisc	pluskal_enamine_5007_M20_id
HYALORVYOLSQCV-UHFFFAOYSA-N	HYALORVYOLSQCV	O=C1OC(C(=O)NCC2(O)CCCCC2)Cc2ccccc12	O=C1OC(C(=O)NCC2(O)CCCCC2)Cc2ccccc12	Z1250713638	['Z1250713638', 'N-[(1-hydroxycyclohexyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide', 'N-[(1-hydroxycyclohexyl)methyl]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide', 'Z1250713638', 'N-[(1-hydroxycyclohexyl)methyl]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide', None]	303.147058	1.4700799999999987	both	enamdisc	pluskal_enamine_5007_M21_id
NUIHZRUZEGKXPC-UHFFFAOYSA-N	NUIHZRUZEGKXPC	COc1ncc(NS(=O)(=O)c2ccccc2)cc1	COc1ncc(NS(=O)(=O)c2ccccc2)cc1	N-(6-methoxy-3-pyridinyl)benzenesulfonamide	"['N-(6-methoxy-3-pyridinyl)benzenesulfonamide'
 'N-(6-methoxypyridin-3-yl)benzenesulfonamide' 'HMS1664C08'
 'AKOS008683575' 'Z45690173']"	264.056863	0.9399699999999998	both	enamdisc	pluskal_enamine_5007_M21_id
GCOGCBYDBPAGIT-UHFFFAOYSA-N	GCOGCBYDBPAGIT	O=C(NCC1CCCOC1)c1cnc(C(F)(F)F)cc1	O=C(NCC1CCCOC1)c1cnc(C(F)(F)F)cc1	Z740013002	['Z740013002', 'N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide', 'N-[(oxan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide', 'Z740013002', 'N-[(oxan-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide', None]	288.108562	2.14738	negative	enamdisc	pluskal_enamine_5007_M21_id
JDXDDPXGAIOUND-UHFFFAOYSA-N	JDXDDPXGAIOUND	Cc1c(S(=O)(=O)N(C)C(C)c2cccc(-c3ccncc3)c2)n(C)nc1	Cc1c(S(=O)(=O)N(C)C(C)c2cccc(-c3ccncc3)c2)n(C)nc1	Z2068991926	['Z2068991926', 'N,1,4-trimethyl-N-{1-[3-(pyridin-4-yl)phenyl]ethyl}-1H-pyrazole-5-sulfonamide', 'Z2068991926', 'N,1,4-trimethyl-N-{1-[3-(pyridin-4-yl)phenyl]ethyl}-1H-pyrazole-5-sulfonamide', None]	370.146347	2.574770000000001	positive	enamdisc	pluskal_enamine_5007_M21_id
IABXSRZBJHNYTH-UHFFFAOYSA-N	IABXSRZBJHNYTH	CCCc1c(C(=O)N2CCC(N3CCCNC3=O)CC2)cco1	CCCc1c(C(=O)N2CCC(N3CCCNC3=O)CC2)cco1	Z1987209374	['Z1987209374', '1-[1-(2-propylfuran-3-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one', 'Z1987209374', '1-[1-(2-propylfuran-3-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one', None]	319.189592	2.14258	positive	enamdisc	pluskal_enamine_5007_M21_id
AEZAHFYGWIDBLD-UHFFFAOYSA-N	AEZAHFYGWIDBLD	CCOC(=O)c1c(C)nc(NC(=O)c2ccc(N(C)C)cc2)s1	CCOC(=O)c1c(C)nc(NC(=O)c2ccc(N(C)C)cc2)s1	Oprea1_445039	['Oprea1_445039', 'AKOS024894266', 'F0375-0147', 'ethyl 2-(4-(dimethylamino)benzamido)-4-methylthiazole-5-carboxylate', 'ethyl 2-[4-(dimethylamino)benzamido]-4-methyl-1,3-thiazole-5-carboxylate', 'Oprea1_445039', 'ethyl 2-[4-(dimethylamino)benzamido]-4-methyl-1,3-thiazole-5-carboxylate', None]	333.114712	2.02117	both	enamdisc	pluskal_enamine_5007_M21_id
QJZVQDPBHPGSQT-UHFFFAOYSA-N	QJZVQDPBHPGSQT	CC1(CNC(=O)c2cc(S(=O)(=O)Cc3ccccc3)ccc2)CCOC1C1CC1	CC1(CNC(=O)c2cc(S(=O)(=O)Cc3ccccc3)ccc2)CCOC1C1CC1	Z1699295038	['Z1699295038', 'N-[(2-cyclopropyl-3-methyloxolan-3-yl)methyl]-3-phenylmethanesulfonylbenzamide', 'Z1699295038', 'N-[(2-cyclopropyl-3-methyloxolan-3-yl)methyl]-3-phenylmethanesulfonylbenzamide', None]	413.166079	3.378070000000003	both	enamdisc	pluskal_enamine_5007_M21_id
LQWBKCWADNGNHY-UHFFFAOYSA-N	LQWBKCWADNGNHY	CC1CN(C(=O)NCCc2cn(C)c3c2ccc(F)c3)CC(=O)N1C	CC1CN(C(=O)NCCc2cn(C)c3c2ccc(F)c3)CC(=O)N1C	Z2000185297	['Z2000185297', 'N-[2-(6-fluoro-1-methyl-1H-indol-3-yl)ethyl]-3,4-dimethyl-5-oxopiperazine-1-carboxamide', 'Z2000185297', 'N-[2-(6-fluoro-1-methyl-1H-indol-3-yl)ethyl]-3,4-dimethyl-5-oxopiperazine-1-carboxamide', None]	346.180504	1.2488699999999997	both	enamdisc	pluskal_enamine_5007_M21_id
KDDCYAGDTZWOJP-UHFFFAOYSA-N	KDDCYAGDTZWOJP	CC(C)C(=O)N1CCC(C(=O)N(CC(=O)O)Cc2ccccc2)CC1	CC(C)C(=O)N1CCC(C(=O)N(CC(=O)O)Cc2ccccc2)CC1	AKOS025496373	['AKOS025496373', 'Z1444359687', '2-{N-benzyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]formamido}acetic acid', 'AKOS025496373', '2-{N-benzyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]formamido}acetic acid', None]	346.189257	1.93969	both	enamdisc	pluskal_enamine_5007_M22_id
NPVXAWMKZBTNFJ-UHFFFAOYSA-N	NPVXAWMKZBTNFJ	COc1cc(C)cc(CNC(=O)N2CCOCC2)c1	COc1cc(C)cc(CNC(=O)N2CCOCC2)c1	Z1501730551	['Z1501730551', 'N-[(3-methoxy-5-methylphenyl)methyl]morpholine-4-carboxamide', 'Z1501730551', 'N-[(3-methoxy-5-methylphenyl)methyl]morpholine-4-carboxamide', None]	264.147393	0.9735899999999996	positive	enamdisc	pluskal_enamine_5007_M22_id
MWHDHNPISJDJGB-UHFFFAOYSA-N	MWHDHNPISJDJGB	CCC1(O)CN(C(=O)CN2C(=O)c3ccccc3C2=O)C1	CCC1(O)CN(C(=O)CN2C(=O)c3ccccc3C2=O)C1	Z2028201722	['Z2028201722', '2-[2-(3-ethyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione', 'Z2028201722', '2-[2-(3-ethyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione', None]	288.111007	0.1564799999999997	positive	enamdisc	pluskal_enamine_5007_M22_id
HCLOWRVTMBTWEC-UHFFFAOYSA-N	HCLOWRVTMBTWEC	Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1	Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1	Z1051117170	['Z1051117170', '3-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-2H-1lambda6,2,4-benzothiadiazine-1,1-dione', 'Z1051117170', '3-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-2H-1lambda6,2,4-benzothiadiazine-1,1-dione', None]	370.146347	1.4059800000000002	both	enamdisc	pluskal_enamine_5007_M22_id
CFPORBYXSXIWJG-UHFFFAOYSA-N	CFPORBYXSXIWJG	O=C(NC1(C(=O)O)CCOCC1)c1ccc(C2CCC2)cc1	O=C(NC1(C(=O)O)CCOCC1)c1ccc(C2CCC2)cc1	AKOS027053361	['AKOS027053361', 'Z2295917676', '4-(4-cyclobutylbenzamido)oxane-4-carboxylic acid', 'AKOS027053361', '4-(4-cyclobutylbenzamido)oxane-4-carboxylic acid', None]	303.147058	2.20828	both	enamdisc	pluskal_enamine_5007_M22_id
XDDPEIFSRMYNOR-UHFFFAOYSA-N	XDDPEIFSRMYNOR	Cc1c(C)c(C(=O)N2CCC(Oc3ccccc3Cl)CC2)n[nH]1	Cc1c(C)c(C(=O)N2CCC(Oc3ccccc3Cl)CC2)n[nH]1	Z1510544828	['Z1510544828', '4-(2-chlorophenoxy)-1-(4,5-dimethyl-1H-pyrazole-3-carbonyl)piperidine', 'Z1510544828', '4-(2-chlorophenoxy)-1-(4,5-dimethyl-1H-pyrazole-3-carbonyl)piperidine', None]	333.124405	2.737000000000001	positive	enamdisc	pluskal_enamine_5007_M22_id
BKTLISYPJSSZAI-UHFFFAOYSA-N	BKTLISYPJSSZAI	Cc1cc(C)c2CCCN(CC(=O)N3c4c(cc(S(N)(=O)=O)cc4)CC3C)c2c1	Cc1cc(C)c2CCCN(CC(=O)N3c4c(cc(S(N)(=O)=O)cc4)CC3C)c2c1	Z1070660338	['Z1070660338', '1-[2-(5,7-dimethyl-1,2,3,4-tetrahydroquinolin-1-yl)acetyl]-2-methyl-2,3-dihydro-1H-indole-5-sulfonamide', 'Z1070660338', '1-[2-(5,7-dimethyl-1,2,3,4-tetrahydroquinolin-1-yl)acetyl]-2-methyl-2,3-dihydro-1H-indole-5-sulfonamide', None]	413.177313	1.5931700000000002	both	enamdisc	pluskal_enamine_5007_M22_id
YPZZZZAVYVFXHP-UHFFFAOYSA-N	YPZZZZAVYVFXHP	O=C(c1cnc2CCCCn12)N1CCOC2(CCOCC2)CC1	O=C(c1cnc2CCCCn12)N1CCOC2(CCOCC2)CC1	Z1709959707	['Z1709959707', '10-{5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carbonyl}-3,7-dioxa-10-azaspiro[5.6]dodecane', 'Z1709959707', '10-{5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carbonyl}-3,7-dioxa-10-azaspiro[5.6]dodecane', None]	319.189592	1.5216799999999997	positive	enamdisc	pluskal_enamine_5007_M22_id
ZUDLOOFMWDFOPR-UHFFFAOYSA-N	ZUDLOOFMWDFOPR	O=C(NCC1(c2cc(Cl)ccc2)CCOCC1)c1csc(-c2nccnc2)n1	O=C(NCC1(c2cc(Cl)ccc2)CCOCC1)c1csc(-c2nccnc2)n1	Z1098408110	['Z1098408110', 'N-{[4-(3-chlorophenyl)oxan-4-yl]methyl}-2-(pyrazin-2-yl)-1,3-thiazole-4-carboxamide', 'Z1098408110', 'N-{[4-(3-chlorophenyl)oxan-4-yl]methyl}-2-(pyrazin-2-yl)-1,3-thiazole-4-carboxamide', None]	414.091725	3.2422600000000017	positive	enamdisc	pluskal_enamine_5007_N3_id
KOLRYAYHLSFOIT-UHFFFAOYSA-N	KOLRYAYHLSFOIT	CC1CN(C(=O)NCC2(c3ccccc3)CCOCC2)CC(C)(C)O1	CC1CN(C(=O)NCC2(c3ccccc3)CCOCC2)CC(C)(C)O1	Z857304050	['Z857304050', '2,2,6-trimethyl-N-[(4-phenyloxan-4-yl)methyl]morpholine-4-carboxamide', 'Z857304050', '2,2,6-trimethyl-N-[(4-phenyloxan-4-yl)methyl]morpholine-4-carboxamide', None]	346.225643	2.888990000000001	both	enamdisc	pluskal_enamine_5007_N3_id
AFFSZTMKTYAZGP-LSDHHAIUSA-N	AFFSZTMKTYAZGP	CCCc1nc(C)c(CNC(=O)NC2CC2C2CCCCC2)o1	CCCc1nc(C)c(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)o1	Z2201036893	['Z2201036893', '3-[(1R,2S)-2-cyclohexylcyclopropyl]-1-[(4-methyl-2-propyl-1,3-oxazol-5-yl)methyl]urea', 'Z2201036893', '3-[(1R,2S)-2-cyclohexylcyclopropyl]-1-[(4-methyl-2-propyl-1,3-oxazol-5-yl)methyl]urea', None]	319.225977	3.5393900000000027	both	enamdisc	pluskal_enamine_5007_N3_id
NFBDUQSPYGCLRN-UHFFFAOYSA-N	NFBDUQSPYGCLRN	CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CN2CCC1CC2	CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CN2CCC1CC2	Z1175802998	['Z1175802998', 'N-(1-azabicyclo[2.2.2]octan-3-yl)-N-methyl-2-(4-nitrophenyl)acetamide', 'N-{1-azabicyclo[2.2.2]octan-3-yl}-N-methyl-2-(4-nitrophenyl)acetamide', 'Z1175802998', 'N-{1-azabicyclo[2.2.2]octan-3-yl}-N-methyl-2-(4-nitrophenyl)acetamide', None]	303.158292	1.2545799999999996	positive	enamdisc	pluskal_enamine_5007_N3_id
ISAKSWIDOFUYPP-UHFFFAOYSA-N	ISAKSWIDOFUYPP	CC(C)n1cc2CCCC(NC(=O)Cc3c[nH]c4c3c(Cl)ccc4)c2n1	CC(C)n1cc2CCCC(NC(=O)Cc3c[nH]c4c3c(Cl)ccc4)c2n1	Z2213428216	['Z2213428216', '2-(4-chloro-1H-indol-3-yl)-N-[2-(propan-2-yl)-4,5,6,7-tetrahydro-2H-indazol-7-yl]acetamide', 'Z2213428216', '2-(4-chloro-1H-indol-3-yl)-N-[2-(propan-2-yl)-4,5,6,7-tetrahydro-2H-indazol-7-yl]acetamide', None]	370.156039	3.7424500000000016	both	enamdisc	pluskal_enamine_5007_N3_id
KXYJUTJAZQDGCW-UHFFFAOYSA-N	KXYJUTJAZQDGCW	COC1(C)CCCN(C(=O)Nc2c(C)nncc2)C1	COC1(C)CCCN(C(=O)Nc2c(C)nncc2)C1	Z1940687817	['Z1940687817', '3-methoxy-3-methyl-N-(3-methylpyridazin-4-yl)piperidine-1-carboxamide', 'Z1940687817', '3-methoxy-3-methyl-N-(3-methylpyridazin-4-yl)piperidine-1-carboxamide', None]	264.158626	1.3824999999999998	both	enamdisc	pluskal_enamine_5007_N3_id
JJIAMQBHTCDUDD-UHFFFAOYSA-N	JJIAMQBHTCDUDD	Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C2CCC(C)(C)O2)c1	Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C2CCC(C)(C)O2)c1	Z1899075571	['Z1899075571', 'N-[1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]-5,5-dimethyloxolane-2-carboxamide', 'Z1899075571', 'N-[1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]-5,5-dimethyloxolane-2-carboxamide', None]	333.124405	3.104890000000001	positive	enamdisc	pluskal_enamine_5007_N3_id
LROSUNCAUYOXCY-UHFFFAOYSA-N	LROSUNCAUYOXCY	CCc1c(C(=O)N2CCOc3c(ccc(O)c3)C2)nco1	CCc1c(C(=O)N2CCOc3c(ccc(O)c3)C2)nco1	Z2091967145	['Z2091967145', '4-(5-ethyl-1,3-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol', 'Z2091967145', '4-(5-ethyl-1,3-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol', None]	288.111007	0.88845	positive	enamdisc	pluskal_enamine_5007_N3_id
OQMVAECXHWUVDE-UHFFFAOYSA-N	OQMVAECXHWUVDE	CCn1cnnc1NC(=O)CC1CCCCC1(C)C	CCn1cnnc1NC(=O)CC1CCCCC1(C)C	Z2077788428	['Z2077788428', '2-(2,2-dimethylcyclohexyl)-N-(4-ethyl-4H-1,2,4-triazol-3-yl)acetamide', 'Z2077788428', '2-(2,2-dimethylcyclohexyl)-N-(4-ethyl-4H-1,2,4-triazol-3-yl)acetamide', None]	264.195011	2.46239	positive	enamdisc	pluskal_enamine_5007_N4_id
RKJYNXPBAWVDIJ-UHFFFAOYSA-N	RKJYNXPBAWVDIJ	Fc1c(-c2noc(CCc3nc(-c4ccccn4)no3)n2)cc(Br)cc1	Fc1c(-c2noc(CCc3nc(-c4ccccn4)no3)n2)cc(Br)cc1	Z2222180796	['Z2222180796', '2-(5-{2-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine', 'Z2222180796', '2-(5-{2-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine', None]	415.008015	2.998940000000002	positive	enamdisc	pluskal_enamine_5007_N4_id
XXANCKSBWGXVQI-UHFFFAOYSA-N	XXANCKSBWGXVQI	CCC1(CC)NC(=O)N(CC(=O)NCc2cc(-n3ccnc3)ncc2)C1=O	CCC1(CC)NC(=O)N(CC(=O)NCc2cc(-n3ccnc3)ncc2)C1=O	2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}acetamide	['2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}acetamide']	370.175339	0.7493799999999997	both	enamdisc	pluskal_enamine_5007_N4_id
QFDBIAUDOFEMEL-UHFFFAOYSA-N	QFDBIAUDOFEMEL	CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1	CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1	Z1555836306	['Z1555836306', '2-[3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-1lambda6,2-thiazolidine-1,1-dione', 'Z1555836306', '2-[3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-1lambda6,2-thiazolidine-1,1-dione', None]	303.161663	-0.0353999999999983	positive	enamdisc	pluskal_enamine_5007_N4_id
JAILINURDOTDLE-UHFFFAOYSA-N	JAILINURDOTDLE	NS(=O)(=O)CCc1cn(-c2ccccc2C(F)(F)F)nn1	NS(=O)(=O)CCc1cn(-c2ccccc2C(F)(F)F)nn1	Z2527310708	['Z2527310708', '2-{1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}ethane-1-sulfonamide', 'Z2527310708', '2-{1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}ethane-1-sulfonamide', None]	320.055481	0.8176700000000001	both	enamdisc	pluskal_enamine_5007_N4_id
HOBIIQVSWWPNED-UHFFFAOYSA-N	HOBIIQVSWWPNED	CCc1cc2c(NCc3nn(C)nc3)nc(C)nc2s1	CCc1cc2c(NCc3nn(C)nc3)nc(C)nc2s1	Z2851445580	['Z2851445580', '6-ethyl-2-methyl-N-[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine', 'Z2851445580', '6-ethyl-2-methyl-N-[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine', None]	288.115716	1.32956	positive	enamdisc	pluskal_enamine_5007_N4_id
FRJIXGHUPPVLGV-UHFFFAOYSA-N	FRJIXGHUPPVLGV	COCc1cccc(CNC(=O)CC2(N3CCOCC3)CCCC2)c1	COCc1cccc(CNC(=O)CC2(N3CCOCC3)CCCC2)c1	AKOS033176376	['AKOS033176376', 'Z1229788424', 'N-{[3-(methoxymethyl)phenyl]methyl}-2-[1-(morpholin-4-yl)cyclopentyl]acetamide', 'AKOS033176376', 'N-{[3-(methoxymethyl)phenyl]methyl}-2-[1-(morpholin-4-yl)cyclopentyl]acetamide', None]	346.225643	2.37488	positive	enamdisc	pluskal_enamine_5007_N4_id
BOHGUBSDQLEXHB-UHFFFAOYSA-N	BOHGUBSDQLEXHB	Cc1c(C(C)NC(=O)C2CCCN2)sc(-c2ccc(F)cc2)n1	Cc1c(C(C)NC(=O)C2CCCN2)sc(-c2ccc(F)cc2)n1	Z1198441322	['Z1198441322', 'N-{1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}pyrrolidine-2-carboxamide', 'Z1198441322', 'N-{1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}pyrrolidine-2-carboxamide', None]	333.131111	2.6973800000000008	positive	enamdisc	pluskal_enamine_5007_N4_id
SXCWSIIKYMYXJS-UHFFFAOYSA-N	SXCWSIIKYMYXJS	CCc1nc(C(C)NC(=O)NC2CCCc3c2[nH]nc3)n[nH]1	CCc1nc(C(C)NC(=O)NC2CCCc3c2[nH]nc3)n[nH]1	Z1543191281	['Z1543191281', '3-[1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-7-yl)urea', 'Z1543191281', '3-[1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-7-yl)urea', None]	303.180758	1.30916	both	enamdisc	pluskal_enamine_5007_N5_id
NMGYVQDREAFWNM-UHFFFAOYSA-N	NMGYVQDREAFWNM	CCn1ncnc1CNc1c(C(=O)N2CCCC2)cc(Cl)cc1	CCn1ncnc1CNc1c(C(=O)N2CCCC2)cc(Cl)cc1	Z2034680674	['Z2034680674', '[5-Chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone', '4-chloro-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)aniline', 'Z2034680674', '4-chloro-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)aniline', None]	333.135638	2.30947	positive	enamdisc	pluskal_enamine_5007_N5_id
FQFCKEIVZDFNEK-UHFFFAOYSA-N	FQFCKEIVZDFNEK	Cc1c(CCCNC(=O)N2CCCCC2C)cn[nH]1	Cc1c(CCCNC(=O)N2CCCCC2C)cn[nH]1	Z495976654	['Z495976654', '2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperidine-1-carboxamide', 'Z495976654', '2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperidine-1-carboxamide', None]	264.195011	2.1253	positive	enamdisc	pluskal_enamine_5007_N5_id
FEYYQQGDYCQQER-UHFFFAOYSA-N	FEYYQQGDYCQQER	CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1	CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1	Z1514588790	['Z1514588790', 'N-{[6-(dimethylamino)pyridin-2-yl]methyl}-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide', 'Z1514588790', 'N-{[6-(dimethylamino)pyridin-2-yl]methyl}-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide', None]	346.236876	1.613179999999999	positive	enamdisc	pluskal_enamine_5007_N5_id
ZBKIGVZNJFGUQZ-UHFFFAOYSA-N	ZBKIGVZNJFGUQZ	Cn1c(=O)c2c(ncc(C(=O)NC3CCN(c4c(F)cc(F)cc4)C3)c2)n(C)c1=O	Cn1c(=O)c2c(ncc(C(=O)NC3CCN(c4c(F)cc(F)cc4)C3)c2)n(C)c1=O	Z1144392539	['Z1144392539', 'N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxamide', 'Z1144392539', 'N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxamide', None]	415.145596	1.85514	both	enamdisc	pluskal_enamine_5007_N5_id
DGYVCSAHCJKHLS-UHFFFAOYSA-N	DGYVCSAHCJKHLS	CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O	CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O	AKOS009365797	['AKOS009365797', 'Z398818728', '3-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid', '3-methyl-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)formamido]butanoic acid', 'AKOS009365797', '3-methyl-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)formamido]butanoic acid', None]	288.12224	0.8615799999999996	both	enamdisc	pluskal_enamine_5007_N5_id
FOZDFKKIIBOIMQ-UHFFFAOYSA-N	FOZDFKKIIBOIMQ	CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1	CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1	Z2527302994	['Z2527302994', 'N-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methyl)methanesulfonamide', 'Z2527302994', 'N-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methyl)methanesulfonamide', None]	320.055481	1.0358699999999998	both	enamdisc	pluskal_enamine_5007_N5_id
YGRSVEJKHRMBAC-UHFFFAOYSA-N	YGRSVEJKHRMBAC	Cc1c(CC(=O)NC(C)(C)c2ccc(F)cc2)c(C)c2c(=O)[nH]n(C)c2n1	Cc1c(CC(=O)NC(C)(C)c2ccc(F)cc2)c(C)c2c(=O)[nH]n(C)c2n1	Z1198862675	['Z1198862675', 'N-[2-(4-fluorophenyl)propan-2-yl]-2-{1,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetamide', 'Z1198862675', 'N-[2-(4-fluorophenyl)propan-2-yl]-2-{1,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetamide', None]	370.180504	2.8641700000000005	both	enamdisc	pluskal_enamine_5007_N5_id
ATIMYBNIVRLNPH-VLFACGIPSA-N	ATIMYBNIVRLNPH	CCC(C)C(NC(C)=O)C(=O)NC1CC(c2ccc(C(F)(F)F)cc2)C1	CC[C@H](C)[C@H](NC(C)=O)C(=O)NC1CC(c2ccc(C(F)(F)F)cc2)C1	Z2076636654	['Z2076636654', '(2S,3S)-2-acetamido-3-methyl-N-[(1r,3r)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]pentanamide', 'Z2076636654', '(2S,3S)-2-acetamido-3-methyl-N-[(1r,3r)-3-[4-(trifluoromethyl)phenyl]cyclobutyl]pentanamide', None]	370.186813	3.508980000000002	both	enamdisc	pluskal_enamine_5007_N6_id
OUBLRAUZBZYMAS-UHFFFAOYSA-N	OUBLRAUZBZYMAS	COc1ccc(-c2noc(C3(OC)CCCCC3)n2)cc1	COc1ccc(-c2noc(C3(OC)CCCCC3)n2)cc1	Z1828866903	"['Z1828866903'
 '5-(1-Methoxycyclohexyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole']"	288.147393	2.6538600000000008	missing	enamdisc	pluskal_enamine_5007_N6_id
BWEMWIDJIALVCM-UHFFFAOYSA-N	BWEMWIDJIALVCM	FC(F)CN1CCC(c2nc(-c3cc4cncn4cc3)no2)CC1	FC(F)CN1CCC(c2nc(-c3cc4cncn4cc3)no2)CC1	Z2160111727	['Z2160111727', '1-(2,2-difluoroethyl)-4-(3-{imidazo[1,5-a]pyridin-7-yl}-1,2,4-oxadiazol-5-yl)piperidine', 'Z2160111727', '1-(2,2-difluoroethyl)-4-(3-{imidazo[1,5-a]pyridin-7-yl}-1,2,4-oxadiazol-5-yl)piperidine', None]	333.140117	2.17986	positive	enamdisc	pluskal_enamine_5007_N6_id
ZAUBWDBLXFMBSN-VJDHTCGKSA-N	ZAUBWDBLXFMBSN	CC(O)(CN1CC(O)CC1CO)c1c(F)cc(Br)cc1	CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1	(3R,5S)-1-[2-(4-bromo-2-fluorophenyl)-2-hydroxypropyl]-5-(hydroxymethyl)pyrrolidin-3-ol	['(3R,5S)-1-[2-(4-bromo-2-fluorophenyl)-2-hydroxypropyl]-5-(hydroxymethyl)pyrrolidin-3-ol']	347.053234	1.1684899999999994	both	enamdisc	pluskal_enamine_5007_N6_id
NNIUQPWZDKVZFS-UHFFFAOYSA-N	NNIUQPWZDKVZFS	O=C1OC(c2ccccc2)Cc2c1ccc(C(=O)N1CCC(c3ccccc3F)C1)c2	O=C1OC(c2ccccc2)Cc2c1ccc(C(=O)N1CCC(c3ccccc3F)C1)c2	Z1147996353	['Z1147996353', '6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3-phenyl-3,4-dihydro-1H-2-benzopyran-1-one', 'Z1147996353', '6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3-phenyl-3,4-dihydro-1H-2-benzopyran-1-one', None]	415.158372	4.636050000000004	both	enamdisc	pluskal_enamine_5007_N6_id
NKVMTRDNSQEVHZ-UHFFFAOYSA-N	NKVMTRDNSQEVHZ	CCC1CCCN(C(=O)c2c(Cl)oc(S(N)(=O)=O)c2)C1	CCC1CCCN(C(=O)c2c(Cl)oc(S(N)(=O)=O)c2)C1	AKOS034087879	['AKOS034087879', 'Z2948302543', '5-chloro-4-(3-ethylpiperidine-1-carbonyl)furan-2-sulfonamide', 'AKOS034087879', '5-chloro-4-(3-ethylpiperidine-1-carbonyl)furan-2-sulfonamide', None]	320.059756	1.6798800000000005	both	enamdisc	pluskal_enamine_5007_N6_id
SQPFUFBWIOSNBH-UHFFFAOYSA-N	SQPFUFBWIOSNBH	NCC(=O)Nc1ccc(C(N)=O)cc1	NCC(=O)Nc1ccc(C(N)=O)cc1	4-(2-aminoacetamido)benzamide	"['4-(2-aminoacetamido)benzamide' '938337-51-0'
 '4-[(2-aminoacetyl)amino]benzamide' 'SCHEMBL6934236' 'AKOS000183208'
 'CS-0268357' 'EN300-37555' 'G27185' '2305255-41-6'
 '4-(2-aminoacetamido)benzamide dihydrochloride'
 '4-[(2-Aminoacetyl)amino]benzamide;dihydrochloride' 'G22898'
 'EN300-6759597' 'Z3601690766']"	193.085127	-0.7526199999999996	both	enamdisc	pluskal_enamine_5007_N6_id
SEEVZKYKUPRWOJ-UHFFFAOYSA-N	SEEVZKYKUPRWOJ	CC(NC(=O)N1CCCC1Cc1ccccc1)C(=O)N(C)C	CC(NC(=O)N1CCCC1Cc1ccccc1)C(=O)N(C)C	AKOS034437529	['AKOS034437529', 'Z535042422', '2-benzyl-N-[1-(dimethylamino)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide', '2-[(2-benzylpyrrolidine-1-carbonyl)amino]-N,N-dimethylpropanamide', 'AKOS034437529', '2-[(2-benzylpyrrolidine-1-carbonyl)amino]-N,N-dimethylpropanamide', None]	303.194677	1.82509	positive	enamdisc	pluskal_enamine_5007_N6_id
OGBLBODFKUBOLN-UHFFFAOYSA-N	OGBLBODFKUBOLN	Cc1cc2c(cc1C)c(C(=O)NC1CC(N(CC(=O)O)CC3CC3)C1)co2	Cc1cc2c(cc1C)c(C(=O)NC1CC(N(CC(=O)O)CC3CC3)C1)co2	AKOS027042480	['AKOS027042480', '2-[(cyclopropylmethyl)[3-(5,6-dimethyl-1-benzofuran-3-amido)cyclobutyl]amino]acetic acid', 'AKOS027042480', '2-[(cyclopropylmethyl)[3-(5,6-dimethyl-1-benzofuran-3-amido)cyclobutyl]amino]acetic acid', None]	370.189257	2.5144900000000003	both	enamdisc	pluskal_enamine_5007_N7_id
LETALNMIRKEZDF-UHFFFAOYSA-N	LETALNMIRKEZDF	Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cnc(C)cc3)CC2)c(C)c1	Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cnc(C)cc3)CC2)c(C)c1	Z509390602	['Z509390602', 'N-[(6-methylpyridin-3-yl)methyl]-1-(2,4,6-trimethylbenzenesulfonyl)piperidine-4-carboxamide', 'Z509390602', 'N-[(6-methylpyridin-3-yl)methyl]-1-(2,4,6-trimethylbenzenesulfonyl)piperidine-4-carboxamide', None]	415.192963	2.6508200000000004	both	enamdisc	pluskal_enamine_5007_N7_id
ZRHXMKQAISUNAC-UHFFFAOYSA-N	ZRHXMKQAISUNAC	O=C(O)c1cc(NC(=O)C2CC=CC2)cc(Cl)c1	O=C(O)c1cc(NC(=O)C2CC=CC2)cc(Cl)c1	AKOS019935687	['AKOS019935687', 'Z1445459830', '3-Chloro-5-(cyclopent-3-ene-1-carbonylamino)benzoic acid', '3-chloro-5-(cyclopent-3-ene-1-amido)benzoic acid', 'AKOS019935687', '3-chloro-5-(cyclopent-3-ene-1-amido)benzoic acid', None]	265.050571	2.507580000000001	negative	enamdisc	pluskal_enamine_5007_N7_id
OFDRXIADCZUYRO-UHFFFAOYSA-N	OFDRXIADCZUYRO	COc1c(C)ccc(C(=O)NCc2nc(C)c(C(=O)O)s2)c1	COc1c(C)ccc(C(=O)NCc2nc(C)c(C(=O)O)s2)c1	Z1142696117	['Z1142696117', '2-{[(3-methoxy-4-methylphenyl)formamido]methyl}-4-methyl-1,3-thiazole-5-carboxylic acid', 'Z1142696117', '2-{[(3-methoxy-4-methylphenyl)formamido]methyl}-4-methyl-1,3-thiazole-5-carboxylic acid', None]	320.083078	1.66078	both	enamdisc	pluskal_enamine_5007_N7_id
DUMSEDIFRAMGOS-UHFFFAOYSA-N	DUMSEDIFRAMGOS	CS(=O)(=O)CC(=O)N1CCCC1CN1CCCCC1	CS(=O)(=O)CC(=O)N1CCCC1CN1CCCCC1	Z1081878836	['Z1081878836', '2-methanesulfonyl-1-{2-[(piperidin-1-yl)methyl]pyrrolidin-1-yl}ethan-1-one', 'Z1081878836', '2-methanesulfonyl-1-{2-[(piperidin-1-yl)methyl]pyrrolidin-1-yl}ethan-1-one', None]	288.150764	0.5079	positive	enamdisc	pluskal_enamine_5007_N7_id
NCQCKTHOUFDQKQ-UHFFFAOYSA-N	NCQCKTHOUFDQKQ	NC(=O)NCC1CCCN(C(=O)C2CCSc3ccccc32)C1	NC(=O)NCC1CCCN(C(=O)C2CCSc3ccccc32)C1	Z1265963199	['Z1265963199', '{[1-(3,4-dihydro-2H-1-benzothiopyran-4-carbonyl)piperidin-3-yl]methyl}urea', 'Z1265963199', '{[1-(3,4-dihydro-2H-1-benzothiopyran-4-carbonyl)piperidin-3-yl]methyl}urea', None]	333.151098	2.01018	both	enamdisc	pluskal_enamine_5007_N7_id
CQNCAMHFBMVREY-UHFFFAOYSA-N	CQNCAMHFBMVREY	CN(C(=O)C1(Cc2ccccc2Br)CC1)c1nn(C)cc1	CN(C(=O)C1(Cc2ccccc2Br)CC1)c1nn(C)cc1	Z2224585474	['Z2224585474', '1-[(2-bromophenyl)methyl]-N-methyl-N-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxamide', 'Z2224585474', '1-[(2-bromophenyl)methyl]-N-methyl-N-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxamide', None]	347.063324	2.7329800000000013	positive	enamdisc	pluskal_enamine_5007_N7_id
IVKLLDOPXLREIT-UHFFFAOYSA-N	IVKLLDOPXLREIT	Cn1cnc(CNC(=O)NCC2C3CC4CC(C3)CC2C4)n1	Cn1cnc(CNC(=O)NCC2C3CC4CC(C3)CC2C4)n1	1-[(adamantan-2-yl)methyl]-3-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]urea	['1-[(adamantan-2-yl)methyl]-3-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]urea']	303.20591	1.6318899999999992	positive	enamdisc	pluskal_enamine_5007_N7_id
CGPOIJYWCBWSSJ-UHFFFAOYSA-N	CGPOIJYWCBWSSJ	COc1nc2ccccc2c(C(=O)N2CCS(=O)(=O)CC2)c1	COc1nc2ccccc2c(C(=O)N2CCS(=O)(=O)CC2)c1	Z2627131793	['Z2627131793', '4-(2-methoxyquinoline-4-carbonyl)-1lambda6-thiomorpholine-1,1-dione', 'Z2627131793', '4-(2-methoxyquinoline-4-carbonyl)-1lambda6-thiomorpholine-1,1-dione', None]	320.083078	0.1684599999999998	positive	enamdisc	pluskal_enamine_5007_N8_id
KMVBOLWPESELSI-UHFFFAOYSA-N	KMVBOLWPESELSI	COc1c(F)c2ncnc(NC3CCCN(c4cc(C)nn4C)C3)c2cc1	COc1c(F)c2ncnc(NC3CCCN(c4cc(C)nn4C)C3)c2cc1	N-[1-(1,3-dimethyl-1H-pyrazol-5-yl)piperidin-3-yl]-8-fluoro-7-methoxyquinazolin-4-amine	['N-[1-(1,3-dimethyl-1H-pyrazol-5-yl)piperidin-3-yl]-8-fluoro-7-methoxyquinazolin-4-amine']	370.191738	1.1935599999999995	both	enamdisc	pluskal_enamine_5007_N8_id
NUNUVHAYQFZCBF-UHFFFAOYSA-N	NUNUVHAYQFZCBF	Cc1c(C(=O)NC(C)C(=O)O)c2c(nc[nH]c2=O)o1	Cc1c(C(=O)NC(C)C(=O)O)c2c(nc[nH]c2=O)o1	AKOS009365345	['AKOS009365345', 'Z398840344', '2-[(6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carbonyl)amino]propanoic acid', '2-({6-methyl-4-oxo-3H,4H-furo[2,3-d]pyrimidin-5-yl}formamido)propanoic acid', 'AKOS009365345', '2-({6-methyl-4-oxo-3H,4H-furo[2,3-d]pyrimidin-5-yl}formamido)propanoic acid', None]	265.06987	0.38947	both	enamdisc	pluskal_enamine_5007_N8_id
RKCRFHMLKAZEGU-UHFFFAOYSA-N	RKCRFHMLKAZEGU	CC(NC(=O)C1(c2cc(Br)ccc2)CC1)c1ncn[nH]1	CC(NC(=O)C1(c2cc(Br)ccc2)CC1)c1ncn[nH]1	Z1311059791	['Z1311059791', '1-(3-bromophenyl)-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide', 'Z1311059791', '1-(3-bromophenyl)-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide', None]	334.042923	2.3667800000000003	both	enamdisc	pluskal_enamine_5007_N8_id
ULMXIKZSCKJGKH-UHFFFAOYSA-N	ULMXIKZSCKJGKH	Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12	Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12	Z1510951744	['Z1510951744', 'N-(2,2-dimethyloxan-4-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', 'Z1510951744', 'N-(2,2-dimethyloxan-4-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', None]	288.158626	1.4014899999999997	both	enamdisc	pluskal_enamine_5007_N8_id
YMJJUAMWAIHTOJ-UHFFFAOYSA-N	YMJJUAMWAIHTOJ	O=C(c1c(F)ccc(N2CCNC2=O)c1)N1CCCN(c2ccccc2Cl)CC1	O=C(c1c(F)ccc(N2CCNC2=O)c1)N1CCCN(c2ccccc2Cl)CC1	Z2143891257	['Z2143891257', '1-{3-[4-(2-chlorophenyl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl}imidazolidin-2-one', 'Z2143891257', '1-{3-[4-(2-chlorophenyl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl}imidazolidin-2-one', None]	416.141532	2.5452700000000013	positive	enamdisc	pluskal_enamine_5007_N8_id
FYIIMJASYMCHBC-UHFFFAOYSA-N	FYIIMJASYMCHBC	Cn1nccc1C(NS(=O)(=O)N1CCOCC1)C(=O)O	Cn1nccc1C(NS(=O)(=O)N1CCOCC1)C(=O)O	AKOS033897299	['AKOS033897299', '2-(1-methyl-1H-pyrazol-5-yl)-2-[(morpholine-4-sulfonyl)amino]acetic acid', 'AKOS033897299', '2-(1-methyl-1H-pyrazol-5-yl)-2-[(morpholine-4-sulfonyl)amino]acetic acid', None]	304.084141	-1.3423099999999974	both	enamdisc	pluskal_enamine_5007_N8_id
AUMOBXNBKKXDQU-UHFFFAOYSA-N	AUMOBXNBKKXDQU	O=C(NCc1cnccc1)C1CC(=O)N(c2cc(F)c(Cl)cc2)C1	O=C(NCc1cnccc1)C1CC(=O)N(c2cc(F)c(Cl)cc2)C1	EiM08-09420	['EiM08-09420', 'AKOS016400986', 'Z1554174121', '1-(4-chloro-3-fluorophenyl)-5-oxo-N-[(pyridin-3-yl)methyl]pyrrolidine-3-carboxamide', 'EiM08-09420', '1-(4-chloro-3-fluorophenyl)-5-oxo-N-[(pyridin-3-yl)methyl]pyrrolidine-3-carboxamide', None]	347.083683	2.10808	both	enamdisc	pluskal_enamine_5007_N8_id
OLNKCRIJIUDDAR-UHFFFAOYSA-N	OLNKCRIJIUDDAR	O=C(O)C1CCCCC1C(=O)Nc1ccccc1F	O=C(O)C1CCCCC1C(=O)Nc1ccccc1F	2-[(2-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid	"['2-[(2-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid'
 '418801-93-1' 'Oprea1_073828' 'MLS000061609' 'CHEMBL1570131'
 '2-{[(2-fluorophenyl)amino]carbonyl}cyclohexanecarboxylic acid'
 'HMS2436B19' 'AKOS000339431' 'AKOS016194881' 'SMR000069939'
 'AB00090944-01' 'AO-080/41298383' 'SR-01000215046' 'SR-01000215046-1'
 'Z57474114' '2-[(2-fluoroanilino)carbonyl]cyclohexanecarboxylic acid']"	265.111422	2.27459	both	enamdisc	pluskal_enamine_5007_N9_id
PMDYXAWFXJZXMM-QWHCGFSZSA-N	PMDYXAWFXJZXMM	CNC(=O)NC1CN(C(=O)NC2CC2c2ccccc2)C1	CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1	AKOS031712150	['AKOS031712150', 'Z2020832534', '3-[(methylcarbamoyl)amino]-N-[(1R,2S)-2-phenylcyclopropyl]azetidine-1-carboxamide', 'AKOS031712150', '3-[(methylcarbamoyl)amino]-N-[(1R,2S)-2-phenylcyclopropyl]azetidine-1-carboxamide', None]	288.158626	0.8105899999999997	both	enamdisc	pluskal_enamine_5007_N9_id
TUABDVLCPYJCBB-UHFFFAOYSA-N	TUABDVLCPYJCBB	O=C(c1csc(=O)[nH]1)N1CCC(c2ccc(O)cc2)CC1	O=C(c1csc(=O)[nH]1)N1CCC(c2ccc(O)cc2)CC1	Z1715292974	['Z1715292974', '4-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]-2,3-dihydro-1,3-thiazol-2-one', 'Z1715292974', '4-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]-2,3-dihydro-1,3-thiazol-2-one', None]	304.088163	2.489860000000001	negative	enamdisc	pluskal_enamine_5007_N9_id
SNFOFYWKNXOTEW-UHFFFAOYSA-N	SNFOFYWKNXOTEW	O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1	O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1	Z1885324219	['Z1885324219', '1-(pyrrolidine-1-carbonyl)-N-[(5,6,7,8-tetrahydroquinolin-2-yl)methyl]piperidine-4-carboxamide', 'Z1885324219', '1-(pyrrolidine-1-carbonyl)-N-[(5,6,7,8-tetrahydroquinolin-2-yl)methyl]piperidine-4-carboxamide', None]	370.236876	2.3402700000000003	positive	enamdisc	pluskal_enamine_5007_N9_id
DWVQTBKVTDQFRG-UHFFFAOYSA-N	DWVQTBKVTDQFRG	CCn1cc(S(=O)(=O)N2CCCc3c(C(N)=O)cccc32)cn1	CCn1cc(S(=O)(=O)N2CCCc3c(C(N)=O)cccc32)cn1	Z1067860442	['Z1067860442', '1-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxamide', '1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline-5-carboxamide', 'Z1067860442', '1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline-5-carboxamide', None]	334.109961	0.54536	both	enamdisc	pluskal_enamine_5007_N9_id
RGMNFEMNRSBNHV-UHFFFAOYSA-N	RGMNFEMNRSBNHV	CN1CCC(N2CCC(NC(=O)Cc3coc(-c4ccc(Cl)cc4)n3)CC2)C1=O	CN1CCC(N2CCC(NC(=O)Cc3coc(-c4ccc(Cl)cc4)n3)CC2)C1=O	Z2143916721	['Z2143916721', '2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]acetamide', 'Z2143916721', '2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]acetamide', None]	416.161518	1.91407	positive	enamdisc	pluskal_enamine_5007_N9_id
WLSDDMUMIQGRQW-UHFFFAOYSA-N	WLSDDMUMIQGRQW	Cc1c(CCNC(=O)c2c3cnccn3nc2)nc(-c2ccccc2)o1	Cc1c(CCNC(=O)c2c3cnccn3nc2)nc(-c2ccccc2)o1	Z1951403134	['Z1951403134', 'N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazolo[1,5-a]pyrazine-3-carboxamide', 'Z1951403134', 'N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazolo[1,5-a]pyrazine-3-carboxamide', None]	347.138225	1.90686	positive	enamdisc	pluskal_enamine_5007_N9_id
DDRIEZPFBZHNGP-UHFFFAOYSA-N	DDRIEZPFBZHNGP	COc1ccc(-c2noc(-c3noc(-c4cnccc4)c3)n2)cc1	COc1ccc(-c2noc(-c3noc(-c4cnccc4)c3)n2)cc1	AKOS033128299	['AKOS033128299', 'Z1170055217', '3-{3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2-oxazol-5-yl}pyridine', 'AKOS033128299', '3-{3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2-oxazol-5-yl}pyridine', None]	320.09094	1.85973	positive	enamdisc	pluskal_enamine_5007_N9_id
BUULRDZQRSUXSW-UHFFFAOYSA-N	BUULRDZQRSUXSW	O=C(O)Cn1cc(CCN2CCCC2c2cc(Cl)ccc2)nn1	O=C(O)Cn1cc(CCN2CCCC2c2cc(Cl)ccc2)nn1	Z2482882049	['Z2482882049', '2-(4-{2-[2-(3-chlorophenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazol-1-yl)acetic acid', 'Z2482882049', '2-(4-{2-[2-(3-chlorophenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazol-1-yl)acetic acid', None]	334.119654	2.2862800000000005	both	enamdisc	pluskal_enamine_5007_N10_id
VXXRPIUWXNVEOW-UHFFFAOYSA-N	VXXRPIUWXNVEOW	O=C(O)c1cn(C2CCCN(C(=O)Cc3cscc3)C2)nn1	O=C(O)c1cn(C2CCCN(C(=O)Cc3cscc3)C2)nn1	Z2460788207	['Z2460788207', '1-[1-(2-Thiophen-3-ylacetyl)piperidin-3-yl]triazole-4-carboxylic acid', '1-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxylic acid', 'Z2460788207', '1-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxylic acid', None]	320.094311	1.33458	both	enamdisc	pluskal_enamine_5007_N10_id
GYVBIPLUBGFZEO-UHFFFAOYSA-N	GYVBIPLUBGFZEO	CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1	CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1	Z2032320243	['Z2032320243', 'N-{[4-(diethylsulfamoyl)phenyl]methyl}-2-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide', 'Z2032320243', 'N-{[4-(diethylsulfamoyl)phenyl]methyl}-2-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide', None]	416.176978	1.98116	both	enamdisc	pluskal_enamine_5007_N10_id
ICMXBGMVZUMLGK-UHFFFAOYSA-N	ICMXBGMVZUMLGK	O=C(Nc1cccc(Cn2cccnc2=O)c1)C1CCCC(F)(F)C1	O=C(Nc1cccc(Cn2cccnc2=O)c1)C1CCCC(F)(F)C1	AKOS033724323	['AKOS033724323', 'Z1999771882', '3,3-difluoro-N-{3-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]phenyl}cyclohexane-1-carboxamide', 'AKOS033724323', '3,3-difluoro-N-{3-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]phenyl}cyclohexane-1-carboxamide', None]	347.144533	3.520170000000002	both	enamdisc	pluskal_enamine_5007_N10_id
KXBFQVCTUHUEPL-UHFFFAOYSA-N	KXBFQVCTUHUEPL	Cn1cc(CNC(=O)Nc2cnc(C(C)(C)C)nc2)cn1	Cn1cc(CNC(=O)Nc2cnc(C(C)(C)C)nc2)cn1	Z1032478306	['Z1032478306', '1-(2-tert-butylpyrimidin-5-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea', 'Z1032478306', '1-(2-tert-butylpyrimidin-5-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea', None]	288.169859	1.3392699999999995	both	enamdisc	pluskal_enamine_5007_N10_id
CGPJHACQUJBZFX-UHFFFAOYSA-N	CGPJHACQUJBZFX	Cc1c(C(=O)N2CCC(C(N)=O)C2)oc(C(C)C)n1	Cc1c(C(=O)N2CCC(C(N)=O)C2)oc(C(C)C)n1	Z2220477878	['Z2220477878', '1-[4-methyl-2-(propan-2-yl)-1,3-oxazole-5-carbonyl]pyrrolidine-3-carboxamide', 'Z2220477878', '1-[4-methyl-2-(propan-2-yl)-1,3-oxazole-5-carbonyl]pyrrolidine-3-carboxamide', None]	265.142641	0.8896899999999998	positive	enamdisc	pluskal_enamine_5007_N10_id
WVXHJQLZTBRXAR-UHFFFAOYSA-N	WVXHJQLZTBRXAR	Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1	Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1	Z738387034	['Z738387034', '4-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)benzenesulfonamide', '4-bromo-N-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]benzene-1-sulfonamide', 'Z738387034', '4-bromo-N-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]benzene-1-sulfonamide', None]	371.03031	3.046100000000001	positive	enamdisc	pluskal_enamine_5007_N10_id
GASYROMSWQHUIR-UHFFFAOYSA-N	GASYROMSWQHUIR	O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1	O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1	Z275511422	['Z275511422', '2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-[(oxolan-2-yl)methyl]acetamide', 'Z275511422', '2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-[(oxolan-2-yl)methyl]acetamide', None]	304.103477	2.00748	positive	enamdisc	pluskal_enamine_5007_N10_id
FUEJYPICCNZFFK-UHFFFAOYSA-N	FUEJYPICCNZFFK	COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1	COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1	AKOS034033271	['AKOS034033271', 'Z2796164978', '3-(4-methoxypiperidine-1-carbonyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one', 'AKOS034033271', '3-(4-methoxypiperidine-1-carbonyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one', None]	304.103477	2.4351700000000003	both	enamdisc	pluskal_enamine_5007_N11_id
VZPLXKYMMYQIGR-UHFFFAOYSA-N	VZPLXKYMMYQIGR	O=C(c1c2ncccc2ccn1)N(Cc1ccccc1)CC1CCCO1	O=C(c1c2ncccc2ccn1)N(Cc1ccccc1)CC1CCCO1	AKOS034088253	['AKOS034088253', 'Z2949826087', 'N-benzyl-N-[(oxolan-2-yl)methyl]-1,7-naphthyridine-8-carboxamide', 'AKOS034088253', 'N-benzyl-N-[(oxolan-2-yl)methyl]-1,7-naphthyridine-8-carboxamide', None]	347.163377	2.9133600000000017	positive	enamdisc	pluskal_enamine_5007_N11_id
XQMOGHNFVGXSRZ-UHFFFAOYSA-N	XQMOGHNFVGXSRZ	CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1	CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1	Z1508730095	"['Z1508730095', ""2-{[1,1'-biphenyl]-4-yl}-N-{3-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]butyl}acetamide"", 'Z1508730095', ""2-{[1,1'-biphenyl]-4-yl}-N-{3-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]butyl}acetamide"", None]"	416.196074	3.098340000000001	both	enamdisc	pluskal_enamine_5007_N11_id
VACAEVLPKQTJQB-UHFFFAOYSA-N	VACAEVLPKQTJQB	Cc1cn2c(C(=O)NC(C)c3cc4c(cc3)NC(=O)C4)cnc2cc1	Cc1cn2c(C(=O)NC(C)c3cc4c(cc3)NC(=O)C4)cnc2cc1	Z1537405973	['Z1537405973', '6-methyl-N-[1-(2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide', 'Z1537405973', '6-methyl-N-[1-(2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide', None]	334.142976	1.81466	positive	enamdisc	pluskal_enamine_5007_N11_id
SFZZKPNPQOJCKH-UHFFFAOYSA-N	SFZZKPNPQOJCKH	COc1nc(C)cc(N2CCC(c3nncn3C)CC2)n1	COc1nc(C)cc(N2CCC(c3nncn3C)CC2)n1	Z1632978568	['Z1632978568', '2-methoxy-4-methyl-6-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine', 'Z1632978568', '2-methoxy-4-methyl-6-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine', None]	288.169859	0.3536799999999993	positive	enamdisc	pluskal_enamine_5007_N11_id
PFRATPXBAPNHIL-UHFFFAOYSA-N	PFRATPXBAPNHIL	COc1ncc(Cl)c(N2CCOC(c3ccc(OC(F)F)cc3)C2)n1	COc1ncc(Cl)c(N2CCOC(c3ccc(OC(F)F)cc3)C2)n1	Z1552206814	['Z1552206814', '4-(5-chloro-2-methoxypyrimidin-4-yl)-2-[4-(difluoromethoxy)phenyl]morpholine', 'Z1552206814', '4-(5-chloro-2-methoxypyrimidin-4-yl)-2-[4-(difluoromethoxy)phenyl]morpholine', None]	371.084825	1.95776	both	enamdisc	pluskal_enamine_5007_N11_id
ATQLALJUBAMFLZ-UHFFFAOYSA-N	ATQLALJUBAMFLZ	Cc1c(Cl)ccc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1	Cc1c(Cl)ccc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1	AKOS034102083	['AKOS034102083', 'Z2965375754', 'N-(1-amino-2-methyl-1-oxo-3-pyrazol-1-ylpropan-2-yl)-4-chloro-3-methylbenzamide', '2-[(4-chloro-3-methylphenyl)formamido]-2-methyl-3-(1H-pyrazol-1-yl)propanamide', 'AKOS034102083', '2-[(4-chloro-3-methylphenyl)formamido]-2-methyl-3-(1H-pyrazol-1-yl)propanamide', None]	320.104003	1.4094999999999998	both	enamdisc	pluskal_enamine_5007_N11_id
KLMZQJREVCGJEW-UHFFFAOYSA-N	KLMZQJREVCGJEW	Cc1nc(C)c(NC(=O)NC2(CO)CCOC2)cc1	Cc1nc(C)c(NC(=O)NC2(CO)CCOC2)cc1	Z1671412834	['Z1671412834', '1-(2,6-dimethylpyridin-3-yl)-3-[3-(hydroxymethyl)oxolan-3-yl]urea', 'Z1671412834', '1-(2,6-dimethylpyridin-3-yl)-3-[3-(hydroxymethyl)oxolan-3-yl]urea', None]	265.142641	0.4813099999999993	both	enamdisc	pluskal_enamine_5007_N11_id
XGGVIKCGUACBMR-UHFFFAOYSA-N	XGGVIKCGUACBMR	COCCn1nc(C)c(NS(=O)(=O)c2cc(F)c(C(=O)O)cc2)c1C	COCCn1nc(C)c(NS(=O)(=O)c2cc(F)c(C(=O)O)cc2)c1C	Z1449704333	['Z1449704333', '2-fluoro-4-{[1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfamoyl}benzoic acid', 'Z1449704333', '2-fluoro-4-{[1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfamoyl}benzoic acid', None]	371.09512	1.1316900000000003	both	enamdisc	pluskal_enamine_5007_N12_id
QPPRQIQZFGKXSX-UHFFFAOYSA-N	QPPRQIQZFGKXSX	Cc1noc(CC2(O)CCCN(C(=O)C3CC3)C2)n1	Cc1noc(CC2(O)CCCN(C(=O)C3CC3)C2)n1	Z2390898797	['Z2390898797', '1-cyclopropanecarbonyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-ol', 'Z2390898797', '1-cyclopropanecarbonyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-ol', None]	265.142641	0.5745999999999998	positive	enamdisc	pluskal_enamine_5007_N12_id
GVTNKTUJKHWFOC-UHFFFAOYSA-N	GVTNKTUJKHWFOC	Cc1cc(-c2nnc3CCC(C(=O)Nc4nccc(C)c4)Cn32)ccc1	Cc1cc(-c2nnc3CCC(C(=O)Nc4nccc(C)c4)Cn32)ccc1	Z2258050270	['Z2258050270', '3-(3-methylphenyl)-N-(4-methylpyridin-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', 'Z2258050270', '3-(3-methylphenyl)-N-(4-methylpyridin-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', None]	347.17461	2.23328	both	enamdisc	pluskal_enamine_5007_N12_id
AFXRSNQICUBCGZ-UHFFFAOYSA-N	AFXRSNQICUBCGZ	COCC1(C(=O)Nc2cc3c(CCC3)nc2)CCCCC1	COCC1(C(=O)Nc2cc3c(CCC3)nc2)CCCCC1	Z2672851420	['Z2672851420', 'N-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1-(methoxymethyl)cyclohexane-1-carboxamide', 'Z2672851420', 'N-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1-(methoxymethyl)cyclohexane-1-carboxamide', None]	288.183778	2.6156700000000006	positive	enamdisc	pluskal_enamine_5007_N12_id
KHTIUCNYXVDXGI-UHFFFAOYSA-N	KHTIUCNYXVDXGI	O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2	O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2	Z1003769552	['Z1003769552', '6-{2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl}-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', 'Z1003769552', '6-{2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl}-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', None]	417.104874	2.37374	both	enamdisc	pluskal_enamine_5007_N12_id
QUTFBBRHMWSTPC-UHFFFAOYSA-N	QUTFBBRHMWSTPC	Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1	Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1	N-[3-(2-chlorophenyl)-1-methyl-1H-1,2,4-triazol-5-yl]oxane-4-carboxamide	['N-[3-(2-chlorophenyl)-1-methyl-1H-1,2,4-triazol-5-yl]oxane-4-carboxamide']	320.104003	1.7399699999999998	both	enamdisc	pluskal_enamine_5007_N12_id
LEHFQZWEIUJGBI-UHFFFAOYSA-N	LEHFQZWEIUJGBI	O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2	O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2	Z3899399921	['Z3899399921', '3-cyclopropyl-1-(1-{2-thiabicyclo[2.1.1]hexane-4-carbonyl}piperidin-4-yl)-1H-1,2,4-triazol-5-ol', 'Z3899399921', '3-cyclopropyl-1-(1-{2-thiabicyclo[2.1.1]hexane-4-carbonyl}piperidin-4-yl)-1H-1,2,4-triazol-5-ol', None]	334.146347	2.3530800000000003	both	enamdisc	pluskal_enamine_5007_N12_id
BBYONDFWMLWAQQ-UHFFFAOYSA-N	BBYONDFWMLWAQQ	Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1	Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1	Z1983889540	['Z1983889540', 'N-[(4-chlorophenyl)(cyclobutyl)methyl]-1-methyl-1H-1,2,3-triazole-5-carboxamide', 'Z1983889540', 'N-[(4-chlorophenyl)(cyclobutyl)methyl]-1-methyl-1H-1,2,3-triazole-5-carboxamide', None]	304.109089	2.630280000000001	both	enamdisc	pluskal_enamine_5007_N12_id
AJGWKJVKYNNKBR-UHFFFAOYSA-N	AJGWKJVKYNNKBR	Cn1ccc(NS(=O)(=O)c2c(F)c(Cl)ccc2)n1	Cn1ccc(NS(=O)(=O)c2c(F)c(Cl)ccc2)n1	AKOS008780932	['AKOS008780932', 'Z737893006', '3-chloro-2-fluoro-N-(1-methyl-1H-pyrazol-3-yl)benzene-1-sulfonamide', 'AKOS008780932', '3-chloro-2-fluoro-N-(1-methyl-1H-pyrazol-3-yl)benzene-1-sulfonamide', None]	289.008803	1.5247800000000002	both	enamdisc	pluskal_enamine_5007_N13_id
VQPYEEUYOTVPIR-UHFFFAOYSA-N	VQPYEEUYOTVPIR	CC(C)(C)n1cc(C(=O)N(CC(F)(F)F)C2CCC2)nn1	CC(C)(C)n1cc(C(=O)N(CC(F)(F)F)C2CCC2)nn1	Z1848139199	['Z1848139199', '1-tert-butyl-N-cyclobutyl-N-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxamide', 'Z1848139199', '1-tert-butyl-N-cyclobutyl-N-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxamide', None]	304.151096	2.5353900000000005	positive	enamdisc	pluskal_enamine_5007_N13_id
XAFHIXWQKCZAII-UHFFFAOYSA-N	XAFHIXWQKCZAII	CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1	CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1	Z1728392102	['Z1728392102', 'N,2,2-trimethyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)propyl]cyclopentane-1-carboxamide', 'Z1728392102', 'N,2,2-trimethyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)propyl]cyclopentane-1-carboxamide', None]	265.19026	1.5331899999999998	both	enamdisc	pluskal_enamine_5007_N13_id
QTKZNNJFNLBXPB-UHFFFAOYSA-N	QTKZNNJFNLBXPB	O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccccc2)CC1	O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccccc2)CC1	(4-phenylpiperazin-1-yl)-[2-(tetrazol-1-yl)phenyl]methanone	['(4-phenylpiperazin-1-yl)-[2-(tetrazol-1-yl)phenyl]methanone', '(4-phenylpiperazin-1-yl)[2-(1H-tetrazol-1-yl)phenyl]methanone', 'AKOS005572170', 'Z27769257', '1-phenyl-4-[2-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazine', '(4-phenylpiperazin-1-yl)-[2-(tetrazol-1-yl)phenyl]methanone', '1-phenyl-4-[2-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazine', None]	334.154209	0.9993699999999996	positive	enamdisc	pluskal_enamine_5007_N13_id
HDASRNKFLHSTOT-UHFFFAOYSA-N	HDASRNKFLHSTOT	CCNC(=O)N1CCN(C(=O)c2nccc(N3CCOCC3)c2)CC1	CCNC(=O)N1CCN(C(=O)c2nccc(N3CCOCC3)c2)CC1	Z167327272	['Z167327272', 'N-ethyl-4-[4-(morpholin-4-yl)pyridine-2-carbonyl]piperazine-1-carboxamide', 'Z167327272', 'N-ethyl-4-[4-(morpholin-4-yl)pyridine-2-carbonyl]piperazine-1-carboxamide', None]	347.19574	-0.0298199999999984	positive	enamdisc	pluskal_enamine_5007_N13_id
HBSMNNDBQGDSKA-UHFFFAOYSA-N	HBSMNNDBQGDSKA	Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3)CCNC4=O)CC2)c(C)o1	Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3)CCNC4=O)CC2)c(C)o1	Z1218067473	['Z1218067473', '7-{[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-1-one', 'Z1218067473', '7-{[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-1-one', None]	417.135842	0.9474800000000008	positive	enamdisc	pluskal_enamine_5007_N13_id
WNAOLRBKKQKTRG-UHFFFAOYSA-N	WNAOLRBKKQKTRG	FC(F)(F)c1nc(N2Cc3c(C2)n(-c2ccccc2)nc3)c2[nH]cnc2n1	FC(F)(F)c1nc(N2Cc3c(C2)n(-c2ccccc2)nc3)c2[nH]cnc2n1	Z2218221550	['Z2218221550', '6-{1-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(trifluoromethyl)-9H-purine', 'Z2218221550', '6-{1-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(trifluoromethyl)-9H-purine', None]	371.110628	1.91443	both	enamdisc	pluskal_enamine_5007_N13_id
ZIDCNVQUEKMODU-UHFFFAOYSA-N	ZIDCNVQUEKMODU	Cn1c(CNC(=O)Cc2noc3ccccc23)nc2ccccc21	Cn1c(CNC(=O)Cc2noc3ccccc23)nc2ccccc21	AKOS001152107	['AKOS001152107', 'Z102334412', '2-(1,2-benzoxazol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide', '2-(1,2-benzoxazol-3-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide', 'AKOS001152107', '2-(1,2-benzoxazol-3-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide', None]	320.127326	1.6071399999999991	both	enamdisc	pluskal_enamine_5007_N13_id
HJRWCOQIELBXBL-UHFFFAOYSA-N	HJRWCOQIELBXBL	CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1	CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1	Z1512092916	['Z1512092916', '1-(2,2-dimethyloxan-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]urea', 'Z1512092916', '1-(2,2-dimethyloxan-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]urea', None]	320.146011	2.14389	both	enamdisc	pluskal_enamine_5007_N14_id
LFGKRTDUYLGPFE-UHFFFAOYSA-N	LFGKRTDUYLGPFE	COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1	COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1	Z1531369324	['Z1531369324', '[4-Hydroxy-4-(methoxymethyl)piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone', '4-(methoxymethyl)-1-[4-(4-methylphenyl)oxane-4-carbonyl]piperidin-4-ol', 'Z1531369324', '4-(methoxymethyl)-1-[4-(4-methylphenyl)oxane-4-carbonyl]piperidin-4-ol', None]	347.209658	1.9336999999999995	positive	enamdisc	pluskal_enamine_5007_N14_id
FAZAHZQBNCDCOT-UHFFFAOYSA-N	FAZAHZQBNCDCOT	CC1(c2cccc(-c3noc(CN4CCc5ccccc5C4=O)n3)c2)NC(=O)NC1=O	CC1(c2cccc(-c3noc(CN4CCc5ccccc5C4=O)n3)c2)NC(=O)NC1=O	Z2157916546	['Z2157916546', '5-methyl-5-(3-{5-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)imidazolidine-2,4-dione', 'Z2157916546', '5-methyl-5-(3-{5-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)imidazolidine-2,4-dione', None]	417.143704	1.39084	both	enamdisc	pluskal_enamine_5007_N14_id
LICAAJWEPUJLBQ-UHFFFAOYSA-N	LICAAJWEPUJLBQ	CC1=NC(C)C(=O)Nc2c1ccc(Br)c2	CC1=NC(C)C(=O)Nc2c1ccc(Br)c2	Z3297159661	['Z3297159661', '8-bromo-3,5-dimethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one', 'Z3297159661', '8-bromo-3,5-dimethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one', None]	266.005475	2.16338	positive	enamdisc	pluskal_enamine_5007_N14_id
KZYMFWODBCGIQJ-UHFFFAOYSA-N	KZYMFWODBCGIQJ	Cn1ncc2c1ncn(CC(=O)N1CCN(c3cc(F)cnc3)CC1)c2=O	Cn1ncc2c1ncn(CC(=O)N1CCN(c3cc(F)cnc3)CC1)c2=O	AKOS033807171	['AKOS033807171', 'Z2225182715', '5-[2-[4-(5-Fluoropyridin-3-yl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one', '5-{2-[4-(5-fluoropyridin-3-yl)piperazin-1-yl]-2-oxoethyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'AKOS033807171', '5-{2-[4-(5-fluoropyridin-3-yl)piperazin-1-yl]-2-oxoethyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	371.150601	0.1037600000000003	positive	enamdisc	pluskal_enamine_5007_N14_id
PAFGBBYSABRJPJ-UHFFFAOYSA-N	PAFGBBYSABRJPJ	NC(=O)C1CCCCN1C(=O)Cn1cnc2c(CCC2)c1=O	NC(=O)C1CCCCN1C(=O)Cn1cnc2c(CCC2)c1=O	AKOS033560175	['AKOS033560175', 'Z1708166475', '1-[2-(4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]piperidine-2-carboxamide', '1-(2-{4-oxo-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-3-yl}acetyl)piperidine-2-carboxamide', 'AKOS033560175', '1-(2-{4-oxo-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-3-yl}acetyl)piperidine-2-carboxamide', None]	304.15354	0.3888699999999994	both	enamdisc	pluskal_enamine_5007_N14_id
LQUCURYDCSOPPZ-UHFFFAOYSA-N	LQUCURYDCSOPPZ	Cn1ncc(NC(=O)N2CC(C)(C)C2c2ccccc2)c1C(F)F	Cn1ncc(NC(=O)N2CC(C)(C)C2c2ccccc2)c1C(F)F	Z1531589598	['Z1531589598', 'N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-3,3-dimethyl-2-phenylazetidine-1-carboxamide', 'Z1531589598', 'N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-3,3-dimethyl-2-phenylazetidine-1-carboxamide', None]	334.160518	3.4826700000000024	both	enamdisc	pluskal_enamine_5007_N14_id
NFDIFJLGOXJPBF-UHFFFAOYSA-N	NFDIFJLGOXJPBF	Cc1c2ncc(NS(=O)(=O)c3cnccc3)cn2nc1	Cc1c2ncc(NS(=O)(=O)c3cnccc3)cn2nc1	Z4135993997	['Z4135993997', 'N-{3-methylpyrazolo[1,5-a]pyrimidin-6-yl}pyridine-3-sulfonamide', 'Z4135993997', 'N-{3-methylpyrazolo[1,5-a]pyrimidin-6-yl}pyridine-3-sulfonamide', None]	289.063346	0.47598	both	enamdisc	pluskal_enamine_5007_N14_id
ZFOVPFKOQQDOFL-UHFFFAOYSA-N	ZFOVPFKOQQDOFL	CC1CN(CCNC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2)CCO1	CC1CN(CCNC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2)CCO1	Z1000303918	['Z1000303918', '3-[methyl(phenyl)sulfamoyl]-N-[2-(2-methylmorpholin-4-yl)ethyl]benzamide', 'Z1000303918', '3-[methyl(phenyl)sulfamoyl]-N-[2-(2-methylmorpholin-4-yl)ethyl]benzamide', None]	417.172227	1.41887	both	enamdisc	pluskal_enamine_5007_N15_id
ZSPJDBRYRLXFBI-UHFFFAOYSA-N	ZSPJDBRYRLXFBI	Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1	Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1	Z991603978	['Z991603978', '2-benzyl-1-(5-methanesulfonyl-2-methylbenzoyl)piperidine', 'Z991603978', '2-benzyl-1-(5-methanesulfonyl-2-methylbenzoyl)piperidine', None]	371.155515	3.363780000000002	positive	enamdisc	pluskal_enamine_5007_N15_id
MCJLXKIGGOBTFE-UHFFFAOYSA-N	MCJLXKIGGOBTFE	CCC(NC(=O)C1CCCNC1)c1cc2c(cc1)OCCO2	CCC(NC(=O)C1CCCNC1)c1cc2c(cc1)OCCO2	Z927734832	['Z927734832', 'N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidine-3-carboxamide', 'Z927734832', 'N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidine-3-carboxamide', None]	304.178693	1.0451700000000002	positive	enamdisc	pluskal_enamine_5007_N15_id
LBNHOSUPDJUNHK-HZPDHXFCSA-N	LBNHOSUPDJUNHK	O=C(c1cn(C2CCC2O)nn1)N1CCC(OC2CCCC2)CC1	O=C(c1cn([C@@H]2CC[C@H]2O)nn1)N1CCC(OC2CCCC2)CC1	Z2891801740	['Z2891801740', 'rac-(1R,2R)-2-{4-[4-(cyclopentyloxy)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclobutan-1-ol', 'Z2891801740', 'rac-(1R,2R)-2-{4-[4-(cyclopentyloxy)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclobutan-1-ol', None]	334.200491	1.4829899999999994	both	enamdisc	pluskal_enamine_5007_N15_id
CESBBKPPCHEJDR-UHFFFAOYSA-N	CESBBKPPCHEJDR	CC(C)CC(CO)NC(=O)c1cc(Cl)cc(Cl)c1	CC(C)CC(CO)NC(=O)c1cc(Cl)cc(Cl)c1	AKOS010495807	"['AKOS010495807' 'Z799916634'
 '3,5-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide']"	289.063634	3.075490000000001	both	enamdisc	pluskal_enamine_5007_N15_id
DDHBQNSOMXQWMZ-UHFFFAOYSA-N	DDHBQNSOMXQWMZ	CCCc1nnc(NC(=O)c2ncc(F)cc2)s1	CCCc1nnc(NC(=O)c2ncc(F)cc2)s1	Z1650900715	['Z1650900715', '5-fluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide', 'Z1650900715', '5-fluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide', None]	266.06376	1.7869699999999995	positive	enamdisc	pluskal_enamine_5007_N15_id
CPBIOSWUJNLVQK-UHFFFAOYSA-N	CPBIOSWUJNLVQK	CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1	CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1	Z1512010743	['Z1512010743', '1-(2,2-Dimethyloxan-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea', '1-(2,2-dimethyloxan-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea', 'Z1512010743', '1-(2,2-dimethyloxan-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea', None]	320.146011	2.14389	both	enamdisc	pluskal_enamine_5007_N15_id
XPLZZDFTNCYROG-UHFFFAOYSA-N	XPLZZDFTNCYROG	CC(C)(O)CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1	CC(C)(O)CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1	Z1143008424	['Z1143008424', '2-methyl-1-{4-[2-(morpholin-4-yl)benzoyl]piperazin-1-yl}propan-2-ol', 'Z1143008424', '2-methyl-1-{4-[2-(morpholin-4-yl)benzoyl]piperazin-1-yl}propan-2-ol', None]	347.220892	0.6165800000000004	positive	enamdisc	pluskal_enamine_5007_N15_id
RHKXYGFFBPBKPR-UHFFFAOYSA-N	RHKXYGFFBPBKPR	Cc1nc(C(C)(C)NC(=O)c2c(C)ncs2)no1	Cc1nc(C(C)(C)NC(=O)c2c(C)ncs2)no1	Z994041024	['Z994041024', '4-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-1,3-thiazole-5-carboxamide', 'Z994041024', '4-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-1,3-thiazole-5-carboxamide', None]	266.083747	1.5892	positive	enamdisc	pluskal_enamine_5007_N16_id
YVZZNUXMOUMKEM-UHFFFAOYSA-N	YVZZNUXMOUMKEM	C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1	C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1	Z1890141927	['Z1890141927', '3-[5-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-prop-2-ynylbenzamide', '3-{5-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}-N-(prop-2-yn-1-yl)benzamide', 'Z1890141927', '3-{5-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}-N-(prop-2-yn-1-yl)benzamide', None]	418.144119	2.3815500000000007	both	enamdisc	pluskal_enamine_5007_N16_id
SAKFUUMMSYIWID-UHFFFAOYSA-N	SAKFUUMMSYIWID	Cn1ncc2c1nc(COC(=O)CCC1CCCCO1)[nH]c2=O	Cn1ncc2c1nc(COC(=O)CCC1CCCCO1)[nH]c2=O	Z1179809244	['Z1179809244', '{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl 3-(oxan-2-yl)propanoate', 'Z1179809244', '{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl 3-(oxan-2-yl)propanoate', None]	320.148455	1.46586	positive	enamdisc	pluskal_enamine_5007_N16_id
KNHUHCUXKIXQBL-UHFFFAOYSA-N	KNHUHCUXKIXQBL	O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1	O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1	Z2621961806	['Z2621961806', 'N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide', 'Z2621961806', 'N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide', None]	371.16452	2.508260000000001	positive	enamdisc	pluskal_enamine_5007_N16_id
DLVSXWLKKQEWOQ-UHFFFAOYSA-N	DLVSXWLKKQEWOQ	Cc1c(C(=O)O)ccc(C(=O)NCc2c(C)onc2C)n1	Cc1c(C(=O)O)ccc(C(=O)NCc2c(C)onc2C)n1	AKOS017782846	['AKOS017782846', 'Z1316865437', '6-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-methylpyridine-3-carboxylic acid', '6-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]carbamoyl}-2-methylpyridine-3-carboxylic acid', 'AKOS017782846', '6-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]carbamoyl}-2-methylpyridine-3-carboxylic acid', None]	289.106256	1.2948	both	enamdisc	pluskal_enamine_5007_N16_id
UYGQRUKSBBQQBF-UHFFFAOYSA-N	UYGQRUKSBBQQBF	O=C(NS(=O)(=O)C1CCCCC1)c1coc(Br)c1	O=C(NS(=O)(=O)C1CCCCC1)c1coc(Br)c1	Z932731724	['Z932731724', '5-bromo-N-(cyclohexanesulfonyl)furan-3-carboxamide', 'Z932731724', '5-bromo-N-(cyclohexanesulfonyl)furan-3-carboxamide', None]	334.982691	2.37969	negative	enamdisc	pluskal_enamine_5007_N16_id
FKKDYLPRCKKKRN-UHFFFAOYSA-N	FKKDYLPRCKKKRN	COCC1(c2noc(CCn3cc(C)cn3)n2)CCCCC1	COCC1(c2noc(CCn3cc(C)cn3)n2)CCCCC1	Z2172263774	['Z2172263774', '3-[1-(methoxymethyl)cyclohexyl]-5-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazole', 'Z2172263774', '3-[1-(methoxymethyl)cyclohexyl]-5-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazole', None]	304.189926	2.5013900000000007	positive	enamdisc	pluskal_enamine_5007_N16_id
UMKQUTSSISIOSJ-UHFFFAOYSA-N	UMKQUTSSISIOSJ	Cn1c(=O)oc2c1ccc(S(=O)(=O)Nc1ccccc1C(=O)O)c2	Cn1c(=O)oc2c1ccc(S(=O)(=O)Nc1ccccc1C(=O)O)c2	MLS001208270	['MLS001208270', 'CHEMBL1342323', 'HMS2848I24', '2-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-benzoic acid', 'AKOS000594363', 'CCG-124026', 'NCGC00285846-01', 'SMR000524434', 'AB00817828-06', 'SR-01000324616', 'SR-01000324616-1', 'Z57902739', '2-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamido)benzoic acid', 'MLS001208270', '2-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamido)benzoic acid', None]	348.041607	1.55864	negative	enamdisc	pluskal_enamine_5007_N16_id
YJMFSPSNCNGSGD-UHFFFAOYSA-N	YJMFSPSNCNGSGD	Cc1ncc(CNc2c(C(=O)N3CCCC3)cc(Cl)cc2)s1	Cc1ncc(CNc2c(C(=O)N3CCCC3)cc(Cl)cc2)s1	Z1270692194	['Z1270692194', '[5-Chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone', '4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)aniline', 'Z1270692194', '4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)aniline', None]	335.085911	3.408280000000002	positive	enamdisc	pluskal_enamine_5007_N17_id
BYJINWDRJOVCAB-UHFFFAOYSA-N	BYJINWDRJOVCAB	CC(=O)N1CCc2c(cc(S(=O)(=O)N3CCOCC3c3ccc(C)o3)cc2)CC1	CC(=O)N1CCc2c(cc(S(=O)(=O)N3CCOCC3c3ccc(C)o3)cc2)CC1	Z2042706778	['Z2042706778', '1-(7-{[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl}-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)ethan-1-one', 'Z2042706778', '1-(7-{[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl}-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)ethan-1-one', None]	418.156243	1.97047	positive	enamdisc	pluskal_enamine_5007_N17_id
HDZBQVGLYITWNH-UHFFFAOYSA-N	HDZBQVGLYITWNH	CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O	CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O	Z352546294	['Z352546294', '2-{8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-(4H-1,2,4-triazol-3-yl)acetamide', 'Z352546294', '2-{8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-(4H-1,2,4-triazol-3-yl)acetamide', None]	320.159689	0.2533900000000001	positive	enamdisc	pluskal_enamine_5007_N17_id
DBQQEPKIXMNSJB-UHFFFAOYSA-N	DBQQEPKIXMNSJB	Cc1nn(C)c(C(=O)Nc2cc(OCC(=O)O)ccc2)c1	Cc1nn(C)c(C(=O)Nc2cc(OCC(=O)O)ccc2)c1	AKOS015471543	['AKOS015471543', 'Z1270326643', '2-[3-(1,3-dimethyl-1H-pyrazole-5-amido)phenoxy]acetic acid', 'AKOS015471543', '2-[3-(1,3-dimethyl-1H-pyrazole-5-amido)phenoxy]acetic acid', None]	289.106256	0.4917799999999998	both	enamdisc	pluskal_enamine_5007_N17_id
KTNRKFMCRZGJBS-UHFFFAOYSA-N	KTNRKFMCRZGJBS	O=C(O)c1cc(F)c(S(=O)(=O)NCc2cc3ccccc3[nH]2)cc1	O=C(O)c1cc(F)c(S(=O)(=O)NCc2cc3ccccc3[nH]2)cc1	Z1682190658	['Z1682190658', '3-fluoro-4-{[(1H-indol-2-yl)methyl]sulfamoyl}benzoic acid', 'Z1682190658', '3-fluoro-4-{[(1H-indol-2-yl)methyl]sulfamoyl}benzoic acid', None]	348.058006	1.83785	negative	enamdisc	pluskal_enamine_5007_N17_id
AZLIZJOFFYEGMW-UHFFFAOYSA-N	AZLIZJOFFYEGMW	CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C	CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C	N-(4-{[(6-fluoro-3,4-dihydro-2H-1-benzopyran-3-yl)carbamoyl]amino}-2,6-dimethylphenyl)acetamide	['N-(4-{[(6-fluoro-3,4-dihydro-2H-1-benzopyran-3-yl)carbamoyl]amino}-2,6-dimethylphenyl)acetamide']	371.16452	2.13838	both	enamdisc	pluskal_enamine_5007_N17_id
KLVCUNSUJCJNFR-UHFFFAOYSA-N	KLVCUNSUJCJNFR	COc1ccc(-c2nnc(NC(=O)C3CCCO3)s2)cc1	COc1ccc(-c2nnc(NC(=O)C3CCCO3)s2)cc1	Oprea1_672856	['Oprea1_672856', 'MLS000122155', 'CHEMBL1453476', 'HMS2378N19', 'AKOS003353376', 'AKOS022166094', 'N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]tetrahydrofuran-2-carboxamide', 'SMR000119559', 'Z1542229215', 'Tetrahydro-furan-2-carboxylic acid [5-(4-methoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-amide', 'N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide', 'Oprea1_672856', 'N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide', None]	305.083412	1.1081599999999996	positive	enamdisc	pluskal_enamine_5007_N17_id
XHZSYYYXNDLUGM-UHFFFAOYSA-N	XHZSYYYXNDLUGM	CC(NC(=O)c1cnccc1)c1nc2ccccc2[nH]1	CC(NC(=O)c1cnccc1)c1nc2ccccc2[nH]1	N-[1-(1H-benzimidazol-2-yl)ethyl]pyridine-3-carboxamide	['N-[1-(1H-benzimidazol-2-yl)ethyl]pyridine-3-carboxamide', 'AKOS008859118', 'Z88504543', 'N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide', 'N-[1-(1H-benzimidazol-2-yl)ethyl]pyridine-3-carboxamide', 'N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide', None]	266.116761	1.91106	both	enamdisc	pluskal_enamine_5007_N17_id
ZUHRYMJQDUWQJJ-UHFFFAOYSA-N	ZUHRYMJQDUWQJJ	CCNS(=O)(=O)c1cc(OC)ncc1NCCOC	CCNS(=O)(=O)c1cc(OC)ncc1NCCOC	N-ethyl-2-methoxy-5-[(2-methoxyethyl)amino]pyridine-4-sulfonamide	['N-ethyl-2-methoxy-5-[(2-methoxyethyl)amino]pyridine-4-sulfonamide']	289.109627	-0.5043299999999993	both	enamdisc	pluskal_enamine_5007_N18_id
GBKJGQPAKYZVTA-UHFFFAOYSA-N	GBKJGQPAKYZVTA	O=C1CCCC(Cc2nc(Cc3cc(Cl)ccc3)no2)N1	O=C1CCCC(Cc2nc(Cc3cc(Cl)ccc3)no2)N1	Z2155421327	['Z2155421327', '6-({3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-one', 'Z2155421327', '6-({3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-one', None]	305.093104	2.36087	positive	enamdisc	pluskal_enamine_5007_N18_id
JSIQLIDFWOADNT-UHFFFAOYSA-N	JSIQLIDFWOADNT	Cn1c(C(=O)NC2CCN(c3ccccn3)C2)cc2ccccc21	Cn1c(C(=O)NC2CCN(c3ccccn3)C2)cc2ccccc21	Z1506431586	['Z1506431586', '1-methyl-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]-1H-indole-2-carboxamide', 'Z1506431586', '1-methyl-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]-1H-indole-2-carboxamide', None]	320.163711	1.7182599999999992	positive	enamdisc	pluskal_enamine_5007_N18_id
GNJWYHRRUBDSPU-UHFFFAOYSA-N	GNJWYHRRUBDSPU	Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1	Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1	2-[(1,4-dimethyl-1H-pyrazol-5-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid	['2-[(1,4-dimethyl-1H-pyrazol-5-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid']	335.093977	0.8468699999999998	both	enamdisc	pluskal_enamine_5007_N18_id
PBJBBUOTHUVVNT-UHFFFAOYSA-N	PBJBBUOTHUVVNT	COc1c2oc(C(=O)N3CCN(CC4CCCCN4C)CC3)cc2ccc1	COc1c2oc(C(=O)N3CCN(CC4CCCCN4C)CC3)cc2ccc1	AKOS033111427	['AKOS033111427', 'Z1148738862', '1-(7-methoxy-1-benzofuran-2-carbonyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine', 'AKOS033111427', '1-(7-methoxy-1-benzofuran-2-carbonyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine', None]	371.220892	1.73796	positive	enamdisc	pluskal_enamine_5007_N18_id
LDXXPLZYAQXRDY-UHFFFAOYSA-N	LDXXPLZYAQXRDY	O=C(NCc1noc2c1CCCC2)NC1CCCN(Cc2c(F)cc(F)cc2)C1=O	O=C(NCc1noc2c1CCCC2)NC1CCCN(Cc2c(F)cc(F)cc2)C1=O	Z2120186830	['Z2120186830', '1-{1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl}-3-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methyl]urea', 'Z2120186830', '1-{1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl}-3-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methyl]urea', None]	418.181647	2.603160000000001	both	enamdisc	pluskal_enamine_5007_N18_id
BNIYQWJMXIHLKN-UHFFFAOYSA-N	BNIYQWJMXIHLKN	CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1	CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1	Z1517460568	['Z1517460568', 'N-methyl-4-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]furan-2-sulfonamide', 'Z1517460568', 'N-methyl-4-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]furan-2-sulfonamide', None]	348.114378	1.85368	both	enamdisc	pluskal_enamine_5007_N18_id
RZLARKPIPKJSAV-UHFFFAOYSA-N	RZLARKPIPKJSAV	COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1	COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1	AKOS026149175	['AKOS026149175', 'Z1603703760', '4-methoxy-3-methyl-3-[(6-methylpyridin-2-yl)formamido]butanoic acid', 'AKOS026149175', '4-methoxy-3-methyl-3-[(6-methylpyridin-2-yl)formamido]butanoic acid', None]	266.126657	0.8902000000000001	both	enamdisc	pluskal_enamine_5007_N18_id
PXDBRGQAQMJTSX-UHFFFAOYSA-N	PXDBRGQAQMJTSX	Cc1c(C)cc(S(=O)(=O)n2nnc3c2ccc(Cl)c3)cc1	Cc1c(C)cc(S(=O)(=O)n2nnc3c2ccc(Cl)c3)cc1	ChemDiv1_026052	['ChemDiv1_026052', '5-chloro-1-(3,4-dimethylphenyl)sulfonylbenzotriazole', 'HMS661A04', 'AKOS003618066', 'SR-01000527143', 'SR-01000527143-1', 'Z2895263324', '5-chloro-1-(3,4-dimethylbenzenesulfonyl)-1H-1,2,3-benzotriazole', 'ChemDiv1_026052', '5-chloro-1-(3,4-dimethylbenzenesulfonyl)-1H-1,2,3-benzotriazole', None]	321.033875	2.2926900000000003	missing	enamdisc	pluskal_enamine_5007_N19_id
SXWLMDZIHBCJAN-UHFFFAOYSA-N	SXWLMDZIHBCJAN	Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1	Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1	Z1581029949	['Z1581029949', '1-(3-methyl-1,1-dioxo-1lambda6-thiolan-3-yl)-3-(5-methyl-1-phenyl-1H-pyrazol-3-yl)urea', 'Z1581029949', '1-(3-methyl-1,1-dioxo-1lambda6-thiolan-3-yl)-3-(5-methyl-1-phenyl-1H-pyrazol-3-yl)urea', None]	348.125611	1.2540899999999997	both	enamdisc	pluskal_enamine_5007_N19_id
GDYHDJVTZPPYLN-UHFFFAOYSA-N	GDYHDJVTZPPYLN	O=C(Nc1n[nH]c(C2CCCC2)c1)c1c(Cl)ccc(O)c1	O=C(Nc1n[nH]c(C2CCCC2)c1)c1c(Cl)ccc(O)c1	2-chloro-N-(5-cyclopentyl-1H-pyrazol-3-yl)-5-hydroxybenzamide	['2-chloro-N-(5-cyclopentyl-1H-pyrazol-3-yl)-5-hydroxybenzamide']	305.093104	2.726160000000001	both	enamdisc	pluskal_enamine_5007_N19_id
OQGHAJTWAXQXMU-UHFFFAOYSA-N	OQGHAJTWAXQXMU	COCC1CN(C(=O)c2c(C3CC3)ocn2)CCO1	COCC1CN(C(=O)c2c(C3CC3)ocn2)CCO1	Z2222092563	['Z2222092563', '4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-(methoxymethyl)morpholine', 'Z2222092563', '4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-(methoxymethyl)morpholine', None]	266.126657	0.9299800000000004	positive	enamdisc	pluskal_enamine_5007_N19_id
WEYNUSHXDLKXPV-UHFFFAOYSA-N	WEYNUSHXDLKXPV	Cc1ccc(-c2nnc(CN3CCC(OCC4CCCCO4)CC3)o2)cc1	Cc1ccc(-c2nnc(CN3CCC(OCC4CCCCO4)CC3)o2)cc1	Z1348652682	['Z1348652682', '1-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl}-4-[(oxan-2-yl)methoxy]piperidine', 'Z1348652682', '1-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl}-4-[(oxan-2-yl)methoxy]piperidine', None]	371.220892	3.1056800000000013	positive	enamdisc	pluskal_enamine_5007_N19_id
DWFPLTPUAZAQEL-UHFFFAOYSA-N	DWFPLTPUAZAQEL	Cn1ncnc1C1COCCN1C(=O)c1c[nH]c(=O)cc1	Cn1ncnc1C1COCCN1C(=O)c1c[nH]c(=O)cc1	Z2044769509	['Z2044769509', '5-[3-(1-methyl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]pyridin-2-ol', 'Z2044769509', '5-[3-(1-methyl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]pyridin-2-ol', None]	289.117489	0.5075699999999996	both	enamdisc	pluskal_enamine_5007_N19_id
UGSAVKKYKKKMDO-UHFFFAOYSA-N	UGSAVKKYKKKMDO	COc1c2oc(CNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2ccc1	COc1c2oc(CNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2ccc1	Z1091546464	['Z1091546464', '1-(4-chlorobenzenesulfonyl)-N-[(7-methoxy-1-benzofuran-2-yl)methyl]cyclopropane-1-carboxamide', 'Z1091546464', '1-(4-chlorobenzenesulfonyl)-N-[(7-methoxy-1-benzofuran-2-yl)methyl]cyclopropane-1-carboxamide', None]	419.059421	2.6639500000000007	positive	enamdisc	pluskal_enamine_5007_N19_id
OLONZBWAQYPJHY-UHFFFAOYSA-N	OLONZBWAQYPJHY	CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C	CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C	4-(2-methoxyethanesulfonamido)-N,N,N-trimethylbenzene-1-sulfonoimidamide	['4-(2-methoxyethanesulfonamido)-N,N,N-trimethylbenzene-1-sulfonoimidamide']	335.097348	0.5193800000000002	both	enamdisc	pluskal_enamine_5007_N19_id
FBMBPYKUZDUEPT-UHFFFAOYSA-N	FBMBPYKUZDUEPT	COc1c(C)cc(S(=O)(=O)Nc2c(C)ccc(C)c2)cc1	COc1c(C)cc(S(=O)(=O)Nc2c(C)ccc(C)c2)cc1	AKOS000390864	['AKOS000390864', 'SR-01000265485', 'SR-01000265485-1', 'Z57271079', 'N-(2,5-dimethylphenyl)-4-methoxy-3-methylbenzene-1-sulfonamide', 'AKOS000390864', 'N-(2,5-dimethylphenyl)-4-methoxy-3-methylbenzene-1-sulfonamide', None]	305.108564	2.3061000000000007	missing	enamdisc	pluskal_enamine_5007_N20_id
HZNRPQQEHRIXJB-UHFFFAOYSA-N	HZNRPQQEHRIXJB	Cn1nnnc1-c1cc(NC(=O)CNC(=O)CN)ccc1	Cn1nnnc1-c1cc(NC(=O)CNC(=O)CN)ccc1	Z594254318	['Z594254318', '2-amino-N-[2-[3-(1-methyltetrazol-5-yl)anilino]-2-oxoethyl]acetamide', '2-amino-N-({[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}methyl)acetamide', 'Z594254318', '2-amino-N-({[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}methyl)acetamide', None]	289.128723	-1.8701299999999967	both	enamdisc	pluskal_enamine_5007_N20_id
GDZFIVYSLPOWKD-UHFFFAOYSA-N	GDZFIVYSLPOWKD	CCC(NC(=O)c1n[nH]c(C)c1)(C(=O)O)c1ccc(Cl)cc1	CCC(NC(=O)c1n[nH]c(C)c1)(C(=O)O)c1ccc(Cl)cc1	AKOS026656429	['AKOS026656429', 'Z2068104256', '2-(4-chlorophenyl)-2-[(5-methyl-1H-pyrazol-3-yl)formamido]butanoic acid', 'AKOS026656429', '2-(4-chlorophenyl)-2-[(5-methyl-1H-pyrazol-3-yl)formamido]butanoic acid', None]	321.088019	2.3272900000000005	both	enamdisc	pluskal_enamine_5007_N20_id
GERIXISSIFAIBZ-UHFFFAOYSA-N	GERIXISSIFAIBZ	CN(C(=O)NCc1ccccc1-n1ccnc1)C1CCS(=O)(=O)C1	CN(C(=O)NCc1ccccc1-n1ccnc1)C1CCS(=O)(=O)C1	AKOS034603176	['AKOS034603176', 'Z814228044', '1-(1,1-Dioxothiolan-3-yl)-3-[(2-imidazol-1-ylphenyl)methyl]-1-methylurea', '3-(1,1-dioxo-1lambda6-thiolan-3-yl)-1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-methylurea', 'AKOS034603176', '3-(1,1-dioxo-1lambda6-thiolan-3-yl)-1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-methylurea', None]	348.125611	0.9560799999999998	both	enamdisc	pluskal_enamine_5007_N20_id
AVNTYOUQIWXTBI-WRXSAAJRSA-N	AVNTYOUQIWXTBI	CC(C(=O)NC1CCOc2c1cccc2F)c1c(F)cccc1F	CC(C(=O)N[C@H]1CCOc2c1cccc2F)c1c(F)cccc1F	Z1797808118	['Z1797808118', '2-(2,6-difluorophenyl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]propanamide', 'Z1797808118', '2-(2,6-difluorophenyl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]propanamide', None]	335.113313	3.2755700000000028	positive	enamdisc	pluskal_enamine_5007_N20_id
DJJUFFDRQSNUJG-UHFFFAOYSA-N	DJJUFFDRQSNUJG	CCN1CCN(C2CCN(C(=O)c3cccc(C4CCOC4)c3)CC2)C1=O	CCN1CCN(C2CCN(C(=O)c3cccc(C4CCOC4)c3)CC2)C1=O	Z1538126377	['Z1538126377', '1-ethyl-3-{1-[3-(oxolan-3-yl)benzoyl]piperidin-4-yl}imidazolidin-2-one', 'Z1538126377', '1-ethyl-3-{1-[3-(oxolan-3-yl)benzoyl]piperidin-4-yl}imidazolidin-2-one', None]	371.220892	2.44318	positive	enamdisc	pluskal_enamine_5007_N20_id
CFOKBMDJZPBDPA-UHFFFAOYSA-N	CFOKBMDJZPBDPA	CCN(CC)c1nc2c(cc(C(=O)N3CCC(O)(c4ccc(F)cc4)C3)s2)s1	CCN(CC)c1nc2c(cc(C(=O)N3CCC(O)(c4ccc(F)cc4)C3)s2)s1	Z1610730221	['Z1610730221', '1-[2-(diethylamino)thieno[2,3-d][1,3]thiazole-5-carbonyl]-3-(4-fluorophenyl)pyrrolidin-3-ol', 'Z1610730221', '1-[2-(diethylamino)thieno[2,3-d][1,3]thiazole-5-carbonyl]-3-(4-fluorophenyl)pyrrolidin-3-ol', None]	419.113747	3.158350000000002	both	enamdisc	pluskal_enamine_5007_N20_id
HWBVJHPWSUPTHG-UHFFFAOYSA-N	HWBVJHPWSUPTHG	Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1	Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1	Z993530886	['Z993530886', 'N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-2-methylfuran-3-carboxamide', 'Z993530886', 'N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-2-methylfuran-3-carboxamide', None]	266.163043	1.3191999999999997	positive	enamdisc	pluskal_enamine_5007_N20_id
IPEFDQUTUFWEKP-UHFFFAOYSA-N	IPEFDQUTUFWEKP	O=C(NC1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12	O=C(NC1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12	Z649770794	['Z649770794', 'N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide', 'Z649770794', 'N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide', None]	321.111341	1.5562399999999996	both	enamdisc	pluskal_enamine_5007_N21_id
MECCRONTMIONJD-UHFFFAOYSA-N	MECCRONTMIONJD	Cc1nc(C(C)(C)NC(=O)NCC2CCCC2)no1	Cc1nc(C(C)(C)NC(=O)NCC2CCCC2)no1	Z1004197666	['Z1004197666', '1-(cyclopentylmethyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]urea', 'Z1004197666', '1-(cyclopentylmethyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]urea', None]	266.174276	1.9931	positive	enamdisc	pluskal_enamine_5007_N21_id
YTVRVDNLFGMUBA-UHFFFAOYSA-N	YTVRVDNLFGMUBA	COc1cc2c(cc1)nc(NC(=O)CC1CCNCC1)s2	COc1cc2c(cc1)nc(NC(=O)CC1CCNCC1)s2	Z733322042	['Z733322042', 'N-(6-methoxy-1,3-benzothiazol-2-yl)-2-piperidin-4-ylacetamide', 'N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(piperidin-4-yl)acetamide', 'Z733322042', 'N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(piperidin-4-yl)acetamide', None]	305.119798	1.3616599999999994	both	enamdisc	pluskal_enamine_5007_N21_id
AXICZLMRLHPVAV-UHFFFAOYSA-N	AXICZLMRLHPVAV	O=C(C(O)c1cc(C(F)(F)F)ccc1)N1CCc2ccccc2C1	O=C(C(O)c1cc(C(F)(F)F)ccc1)N1CCc2ccccc2C1	Z2065942225	['Z2065942225', '2-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-one', 'Z2065942225', '2-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-one', None]	335.113313	3.1048600000000013	positive	enamdisc	pluskal_enamine_5007_N21_id
CULBQNPKTDRECL-UHFFFAOYSA-N	CULBQNPKTDRECL	CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1	CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1	Z2027200159	['Z2027200159', '1-[1-(5-chloro-2-propoxybenzoyl)azetidin-3-yl]-3,5-dimethyl-1H-1,2,4-triazole', 'Z2027200159', '1-[1-(5-chloro-2-propoxybenzoyl)azetidin-3-yl]-3,5-dimethyl-1H-1,2,4-triazole', None]	348.135304	2.4077	positive	enamdisc	pluskal_enamine_5007_N21_id
VFJAIEXZHYBRRO-UHFFFAOYSA-N	VFJAIEXZHYBRRO	Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1	Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1	Z1438675374	['Z1438675374', '2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', 'Z1438675374', '2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', None]	289.153875	1.2077699999999998	positive	enamdisc	pluskal_enamine_5007_N21_id
SNIJGWUWPJMZRW-UHFFFAOYSA-N	SNIJGWUWPJMZRW	CC(=O)NCC12CC(C(=O)NCCc3ccccc3)(C1)C1(CCNCC1)O2	CC(=O)NCC12CC(C(=O)NCCc3ccccc3)(C1)C1(CCNCC1)O2	Z3414217471	"['Z3414217471', ""4-(acetamidomethyl)-N-(2-phenylethyl)-3-oxaspiro[bicyclo[2.1.1]hexane-2,4'-piperidine]-1-carboxamide"", 'Z3414217471', ""4-(acetamidomethyl)-N-(2-phenylethyl)-3-oxaspiro[bicyclo[2.1.1]hexane-2,4'-piperidine]-1-carboxamide"", None]"	371.220892	1.0980900000000005	both	enamdisc	pluskal_enamine_5007_N21_id
NBFCDVOZQXIGBL-UHFFFAOYSA-N	NBFCDVOZQXIGBL	COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21	COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21	Z1697690509	['Z1697690509', '1-benzoyl-N-[1-(2-methoxyethyl)-1H-1,3-benzodiazol-2-yl]-3-methylpiperidine-3-carboxamide', 'Z1697690509', '1-benzoyl-N-[1-(2-methoxyethyl)-1H-1,3-benzodiazol-2-yl]-3-methylpiperidine-3-carboxamide', None]	420.216141	2.69996	both	enamdisc	pluskal_enamine_5007_N21_id
SMWYGCUNLDHTIF-UHFFFAOYSA-N	SMWYGCUNLDHTIF	CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F	CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F	Z1542066401	['Z1542066401', 'N-[(5-carbamoylfuran-2-yl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide', 'Z1542066401', 'N-[(5-carbamoylfuran-2-yl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide', None]	348.140925	1.0470799999999998	both	enamdisc	pluskal_enamine_5007_N22_id
ZROILFXADLUKEO-UHFFFAOYSA-N	ZROILFXADLUKEO	CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1	CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1	Z1141261884	['Z1141261884', 'N,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide', 'Z1141261884', 'N,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide', None]	321.114712	0.8843599999999996	positive	enamdisc	pluskal_enamine_5007_N22_id
UYDDGIYHJLYEEJ-UHFFFAOYSA-N	UYDDGIYHJLYEEJ	CC(C)(C)n1cc(C(=O)NCC2CCCCO2)nn1	CC(C)(C)n1cc(C(=O)NCC2CCCCO2)nn1	Z1839007324	['Z1839007324', '1-tert-butyl-N-[(oxan-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', 'Z1839007324', '1-tert-butyl-N-[(oxan-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', None]	266.174276	1.2772899999999998	positive	enamdisc	pluskal_enamine_5007_N22_id
GQZQNIDLSJPLGC-UHFFFAOYSA-N	GQZQNIDLSJPLGC	Cn1cc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c(C(F)(F)F)n1	Cn1cc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c(C(F)(F)F)n1	Z2218273619	['Z2218273619', '2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]sulfonyl}-4-phenyl-1,2,3,4-tetrahydroisoquinoline', 'Z2218273619', '2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]sulfonyl}-4-phenyl-1,2,3,4-tetrahydroisoquinoline', None]	421.107182	3.448450000000002	both	enamdisc	pluskal_enamine_5007_N22_id
HEYCCEDPVWBZBK-UHFFFAOYSA-N	HEYCCEDPVWBZBK	CCc1c(C)c(NC(=O)c2cc(C(C)(C)C)nn2C)n[nH]1	CCc1c(C)c(NC(=O)c2cc(C(C)(C)C)nn2C)n[nH]1	Z2500121696	['Z2500121696', '3-tert-butyl-N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-methyl-1H-pyrazole-5-carboxamide', 'Z2500121696', '3-tert-butyl-N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-methyl-1H-pyrazole-5-carboxamide', None]	289.19026	1.96437	both	enamdisc	pluskal_enamine_5007_N22_id
FQUKYADNJYGVJU-UHFFFAOYSA-N	FQUKYADNJYGVJU	COCC1(C(=O)Nc2c(C)c(C(F)(F)F)nn2C)CCC1	COCC1(C(=O)Nc2c(C)c(C(F)(F)F)nn2C)CCC1	Z2044264604	['Z2044264604', 'N-[1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide', 'Z2044264604', 'N-[1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide', None]	305.135111	2.01249	both	enamdisc	pluskal_enamine_5007_N22_id
VTZREQWBXGHPAV-UHFFFAOYSA-N	VTZREQWBXGHPAV	Cc1nc2c(CCC(NC(=O)Cc3cc(OC(C)C)ccc3)C2)n1CCO	Cc1nc2c(CCC(NC(=O)Cc3cc(OC(C)C)ccc3)C2)n1CCO	Z2143319480	['Z2143319480', 'N-[1-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-yl]-2-[3-(propan-2-yloxy)phenyl]acetamide', 'Z2143319480', 'N-[1-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-yl]-2-[3-(propan-2-yloxy)phenyl]acetamide', None]	371.220892	1.5059699999999994	both	enamdisc	pluskal_enamine_5007_N22_id
UTCWKLIMZIRNLE-UHFFFAOYSA-N	UTCWKLIMZIRNLE	CCC1CCCCC1NC(=O)NS(=O)(=O)c1cccc(C#N)c1	CCC1CCCCC1NC(=O)NS(=O)(=O)c1cccc(C#N)c1	1-(3-cyanobenzenesulfonyl)-3-(2-ethylcyclohexyl)urea	['1-(3-cyanobenzenesulfonyl)-3-(2-ethylcyclohexyl)urea']	335.130363	2.35226	negative	enamdisc	pluskal_enamine_5007_N22_id
PDSZMOGEQGTAAU-UHFFFAOYSA-N	PDSZMOGEQGTAAU	COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1	COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1	AKOS033049544	['AKOS033049544', 'Z1102714750', '5-fluoro-2-methoxy-N-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}benzamide', 'AKOS033049544', '5-fluoro-2-methoxy-N-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}benzamide', None]	348.159769	0.71757	positive	enamdisc	pluskal_enamine_5007_O3_id
KQKHUJFKPUSNLQ-UHFFFAOYSA-N	KQKHUJFKPUSNLQ	CC(C)Oc1ccccc1NS(=O)(=O)c1ccnn1C1CCC1	CC(C)Oc1ccccc1NS(=O)(=O)c1ccnn1C1CCC1	Z2992066388	['Z2992066388', '1-cyclobutyl-N-[2-(propan-2-yloxy)phenyl]-1H-pyrazole-5-sulfonamide', 'Z2992066388', '1-cyclobutyl-N-[2-(propan-2-yloxy)phenyl]-1H-pyrazole-5-sulfonamide', None]	335.130363	2.24507	both	enamdisc	pluskal_enamine_5007_O3_id
BGSLGHWAIRFCTL-UHFFFAOYSA-N	BGSLGHWAIRFCTL	O=C(NC1CCOC1)NC1CCC2CCCCC2C1	O=C(NC1CCOC1)NC1CCC2CCCCC2C1	Z1502863232	['Z1502863232', '1-(decahydronaphthalen-2-yl)-3-(oxolan-3-yl)urea', 'Z1502863232', '1-(decahydronaphthalen-2-yl)-3-(oxolan-3-yl)urea', None]	266.199428	2.4334	both	enamdisc	pluskal_enamine_5007_O3_id
SBOSJBJWVNDIEP-UHFFFAOYSA-N	SBOSJBJWVNDIEP	O=C(Nc1nc2ccccc2n1C1CCCCC1)c1ncncc1	O=C(Nc1nc2ccccc2n1C1CCCCC1)c1ncncc1	Z1742801953	['Z1742801953', 'N-(1-cyclohexyl-1H-1,3-benzodiazol-2-yl)pyrimidine-4-carboxamide', 'Z1742801953', 'N-(1-cyclohexyl-1H-1,3-benzodiazol-2-yl)pyrimidine-4-carboxamide', None]	321.15896	2.720060000000001	positive	enamdisc	pluskal_enamine_5007_O3_id
NVOURNOWOJKTDC-UHFFFAOYSA-N	NVOURNOWOJKTDC	Cc1cc(F)cc2c1CN(S(=O)(=O)c1cc3c(cc1)[nH]c(=O)cc3)CC2	Cc1cc(F)cc2c1CN(S(=O)(=O)c1cc3c(cc1)[nH]c(=O)cc3)CC2	Z2001279189	['Z2001279189', '6-[(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)sulfonyl]-1,2-dihydroquinolin-2-one', 'Z2001279189', '6-[(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)sulfonyl]-1,2-dihydroquinolin-2-one', None]	372.094392	2.9219500000000016	both	enamdisc	pluskal_enamine_5007_O3_id
LYNUWJMJBVPBRR-UHFFFAOYSA-N	LYNUWJMJBVPBRR	Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1	Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1	Z2018100093	['Z2018100093', '2-methyl-N-(1-phenylcyclobutyl)-1H-1,3-benzodiazole-4-carboxamide', 'Z2018100093', '2-methyl-N-(1-phenylcyclobutyl)-1H-1,3-benzodiazole-4-carboxamide', None]	305.152812	3.087970000000001	both	enamdisc	pluskal_enamine_5007_O3_id
JZXVIJZDIFYJOZ-UHFFFAOYSA-N	JZXVIJZDIFYJOZ	O=C(NS(=O)(=O)Cc1c2ncccc2ccc1)C1CC1	O=C(NS(=O)(=O)Cc1c2ncccc2ccc1)C1CC1	Z1543200576	['Z1543200576', 'N-[(quinolin-8-yl)methanesulfonyl]cyclopropanecarboxamide', 'Z1543200576', 'N-[(quinolin-8-yl)methanesulfonyl]cyclopropanecarboxamide', None]	290.072513	1.10767	both	enamdisc	pluskal_enamine_5007_O3_id
JBXARAPIPVSSCP-UHFFFAOYSA-N	JBXARAPIPVSSCP	CCN(CC)S(=O)(=O)c1c(F)ccc(C(=O)NC(C)C(=O)Nc2ccccc2)c1	CCN(CC)S(=O)(=O)c1c(F)ccc(C(=O)NC(C)C(=O)Nc2ccccc2)c1	Z1182406674	['Z1182406674', '2-{[3-(diethylsulfamoyl)-4-fluorophenyl]formamido}-N-phenylpropanamide', 'Z1182406674', '2-{[3-(diethylsulfamoyl)-4-fluorophenyl]formamido}-N-phenylpropanamide', None]	421.147155	2.0698699999999994	both	enamdisc	pluskal_enamine_5007_O3_id
KGCRRHJXDXNHOY-UHFFFAOYSA-N	KGCRRHJXDXNHOY	CC(=O)Nc1c(C2CCCN(C(=O)Cc3coc4c3cc(C(C)C)c(C)c4)C2)[nH]nc1	CC(=O)Nc1c(C2CCCN(C(=O)Cc3coc4c3cc(C(C)C)c(C)c4)C2)[nH]nc1	Z1625846926	['Z1625846926', 'N-[3-(1-{2-[6-methyl-5-(propan-2-yl)-1-benzofuran-3-yl]acetyl}piperidin-3-yl)-1H-pyrazol-4-yl]acetamide', 'Z1625846926', 'N-[3-(1-{2-[6-methyl-5-(propan-2-yl)-1-benzofuran-3-yl]acetyl}piperidin-3-yl)-1H-pyrazol-4-yl]acetamide', None]	422.231791	3.466950000000001	both	enamdisc	pluskal_enamine_5007_O4_id
BNENGDKOXOQVSY-UHFFFAOYSA-N	BNENGDKOXOQVSY	COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1	COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1	Z1408643323	['Z1408643323', '3-[2-(methoxymethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-(1-methyl-1H-pyrazol-4-yl)urea', 'Z1408643323', '3-[2-(methoxymethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-(1-methyl-1H-pyrazol-4-yl)urea', None]	305.160023	-0.1955299999999988	both	enamdisc	pluskal_enamine_5007_O4_id
WZONUVBBBHOYBW-UHFFFAOYSA-N	WZONUVBBBHOYBW	O=C(O)CCNC(=O)c1cc2c(CCCCC2)s1	O=C(O)CCNC(=O)c1cc2c(CCCCC2)s1	AKOS000209457	['AKOS000209457', 'Z85914643', '3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid', '3-({4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}formamido)propanoic acid', 'AKOS000209457', '3-({4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}formamido)propanoic acid', None]	267.092914	2.05737	both	enamdisc	pluskal_enamine_5007_O4_id
AGXVJYFYUWOFHJ-UHFFFAOYSA-N	AGXVJYFYUWOFHJ	CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1	CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1	Z1514303795	['Z1514303795', '3-[(1-acetylpyrrolidin-3-yl)methyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-methylurea', 'Z1514303795', '3-[(1-acetylpyrrolidin-3-yl)methyl]-1-[(4-fluoro-3-methylphenyl)methyl]-3-methylurea', None]	321.185255	2.0345	both	enamdisc	pluskal_enamine_5007_O4_id
VKVCAGYIHSRGPY-UHFFFAOYSA-N	VKVCAGYIHSRGPY	O=C(c1n[nH]c2c1cc([N+](=O)[O-])cc2)N1CCC(C(F)(F)F)C(CO)C1	O=C(c1n[nH]c2c1cc([N+](=O)[O-])cc2)N1CCC(C(F)(F)F)C(CO)C1	[1-(5-nitro-1H-indazole-3-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]methanol	['[1-(5-nitro-1H-indazole-3-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]methanol']	372.10454	1.2402599999999997	both	enamdisc	pluskal_enamine_5007_O4_id
IIYIZRVCUDYQHO-UHFFFAOYSA-N	IIYIZRVCUDYQHO	O=C(NCc1cnccc1)Nc1nc2c(COCC2)s1	O=C(NCc1cnccc1)Nc1nc2c(COCC2)s1	AKOS033174605	['AKOS033174605', 'Z1227010137', '3-{4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-yl}-1-[(pyridin-3-yl)methyl]urea', 'AKOS033174605', '3-{4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-yl}-1-[(pyridin-3-yl)methyl]urea', None]	290.083747	1.38776	both	enamdisc	pluskal_enamine_5007_O4_id
MKZJOFNOHOFXGA-UHFFFAOYSA-N	MKZJOFNOHOFXGA	Cc1csc(N2CCN(C(=O)Nc3cn(C(C)(C)C)nc3)CC2)n1	Cc1csc(N2CCN(C(=O)Nc3cn(C(C)(C)C)nc3)CC2)n1	Z1580099910	['Z1580099910', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide', 'Z1580099910', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide', None]	348.17323	1.94119	positive	enamdisc	pluskal_enamine_5007_O4_id
STWSYAQQODGCQK-UHFFFAOYSA-N	STWSYAQQODGCQK	CCOc1cc(C)c(S(=O)(=O)N2CCCC2c2ncc[nH]2)cc1	CCOc1cc(C)c(S(=O)(=O)N2CCCC2c2ncc[nH]2)cc1	Z1675713694	['Z1675713694', '2-[1-(4-ethoxy-2-methylbenzenesulfonyl)pyrrolidin-2-yl]-1H-imidazole', 'Z1675713694', '2-[1-(4-ethoxy-2-methylbenzenesulfonyl)pyrrolidin-2-yl]-1H-imidazole', None]	335.130363	1.96278	positive	enamdisc	pluskal_enamine_5007_O4_id
ZYGNXEZAWRTBBZ-UHFFFAOYSA-N	ZYGNXEZAWRTBBZ	CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cn(C)nc1	CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cn(C)nc1	Z1609542757	['Z1609542757', '1-(2-{N-methyl-1-[2-(1-methyl-1H-pyrazol-4-yl)cyclopropyl]formamido}acetyl)piperidine-3-carboxylic acid', 'Z1609542757', '1-(2-{N-methyl-1-[2-(1-methyl-1H-pyrazol-4-yl)cyclopropyl]formamido}acetyl)piperidine-3-carboxylic acid', None]	348.179755	0.250490000000001	both	enamdisc	pluskal_enamine_5007_O5_id
BSLSGEHQPQYJIS-HUUCEWRRSA-N	BSLSGEHQPQYJIS	Cc1nc(C(=O)NC2Cc3ccccc3C2N)ccc1	Cc1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)ccc1	Z2931990869	['Z2931990869', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-methylpyridine-2-carboxamide', 'Z2931990869', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-methylpyridine-2-carboxamide', None]	267.137162	1.52568	positive	enamdisc	pluskal_enamine_5007_O5_id
NSMGUQPMLMEVTO-CQSZACIVSA-N	NSMGUQPMLMEVTO	Cc1cc(-c2cc(C(=O)NC(C)c3c(F)cccn3)cnc2)ccc1	Cc1cc(-c2cc(C(=O)N[C@H](C)c3c(F)cccn3)cnc2)ccc1	Z1981700177	['Z1981700177', 'N-[(1R)-1-(3-fluoropyridin-2-yl)ethyl]-5-(3-methylphenyl)pyridine-3-carboxamide', 'Z1981700177', 'N-[(1R)-1-(3-fluoropyridin-2-yl)ethyl]-5-(3-methylphenyl)pyridine-3-carboxamide', None]	335.14339	3.5379700000000023	positive	enamdisc	pluskal_enamine_5007_O5_id
RTGWIDXAWXSVIK-UHFFFAOYSA-N	RTGWIDXAWXSVIK	Cc1ccc(C(=O)Nc2cc(F)c(Oc3c4ccc(Cl)cc4ncc3)cc2)c(=O)[nH]1	Cc1ccc(C(=O)Nc2cc(F)c(Oc3c4ccc(Cl)cc4ncc3)cc2)c(=O)[nH]1	Z1090787612	['Z1090787612', 'N-{4-[(7-chloroquinolin-4-yl)oxy]-3-fluorophenyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide', 'Z1090787612', 'N-{4-[(7-chloroquinolin-4-yl)oxy]-3-fluorophenyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide', None]	423.078597	4.1252400000000025	both	enamdisc	pluskal_enamine_5007_O5_id
HGJKARSFHGORMR-UHFFFAOYSA-N	HGJKARSFHGORMR	O=C(Nc1cnc(Oc2ccc(F)cc2)cc1)N1CCN2CCOCC2C1	O=C(Nc1cnc(Oc2ccc(F)cc2)cc1)N1CCN2CCOCC2C1	Z1669866651	['Z1669866651', 'N-[6-(4-fluorophenoxy)pyridin-3-yl]-octahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide', 'Z1669866651', 'N-[6-(4-fluorophenoxy)pyridin-3-yl]-octahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide', None]	372.159769	1.2558699999999998	both	enamdisc	pluskal_enamine_5007_O5_id
YEETYTQZCLUKQL-UHFFFAOYSA-N	YEETYTQZCLUKQL	CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O	CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O	Z2911252188	['Z2911252188', '3-(2-{[(2,2-dimethyloxolan-3-yl)methyl]carbamoyl}phenyl)propanoic acid', 'Z2911252188', '3-(2-{[(2,2-dimethyloxolan-3-yl)methyl]carbamoyl}phenyl)propanoic acid', None]	305.162708	2.1392800000000003	both	enamdisc	pluskal_enamine_5007_O5_id
VCHLBOTWKSWKCA-UHFFFAOYSA-N	VCHLBOTWKSWKCA	NC(=O)C1CCN(C(=O)c2n[nH]c(-c3cccs3)c2)C1	NC(=O)C1CCN(C(=O)c2n[nH]c(-c3cccs3)c2)C1	Z438023452	['Z438023452', '1-[3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxamide', 'Z438023452', '1-[3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxamide', None]	290.083747	0.6508700000000003	both	enamdisc	pluskal_enamine_5007_O5_id
UHQVQUPBKLNRCI-UHFFFAOYSA-N	UHQVQUPBKLNRCI	Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1	Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1	Z1603686277	['Z1603686277', '2-[2-chloro-4-(2,5-dimethyl-1H-pyrrole-3-amido)phenoxy]acetic acid', 'Z1603686277', '2-[2-chloro-4-(2,5-dimethyl-1H-pyrrole-3-amido)phenoxy]acetic acid', None]	322.072035	1.99349	both	enamdisc	pluskal_enamine_5007_O5_id
PULGKDFHSCJNAY-UHFFFAOYSA-N	PULGKDFHSCJNAY	Cc1nsc(N2CCCCC2CNS(C)(=O)=O)n1	Cc1nsc(N2CCCCC2CNS(C)(=O)=O)n1	Z1576600215	['Z1576600215', 'N-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-2-yl]methyl]methanesulfonamide', 'N-{[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-2-yl]methyl}methanesulfonamide', 'Z1576600215', 'N-{[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-2-yl]methyl}methanesulfonamide', None]	290.087118	0.3193	both	enamdisc	pluskal_enamine_5007_O6_id
AHGLUWXEXUCHRR-HUUCEWRRSA-N	AHGLUWXEXUCHRR	Cc1cc(C(=O)NC2Cc3ccccc3C2N)cnc1	Cc1cc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)cnc1	Z2931990866	['Z2931990866', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-methylpyridine-3-carboxamide', 'Z2931990866', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-methylpyridine-3-carboxamide', None]	267.137162	1.52568	both	enamdisc	pluskal_enamine_5007_O6_id
IHKJEJOWOLHRKX-UHFFFAOYSA-N	IHKJEJOWOLHRKX	CCn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c2ccccc21	CCn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c2ccccc21	Z1500091775	['Z1500091775', '1-ethyl-N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-1H-indole-3-carboxamide', 'Z1500091775', '1-ethyl-N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-1H-indole-3-carboxamide', None]	348.183778	3.3669600000000024	both	enamdisc	pluskal_enamine_5007_O6_id
UCIUMXMFJVUEJC-UHFFFAOYSA-N	UCIUMXMFJVUEJC	CC(C)(C(=O)NC1CCOCC1)c1cc2c(cc1)OCCO2	CC(C)(C(=O)NC1CCOCC1)c1cc2c(cc1)OCCO2	Z941225970	['Z941225970', '2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(oxan-4-yl)propanamide', 'Z941225970', '2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(oxan-4-yl)propanamide', None]	305.162708	1.0510699999999995	positive	enamdisc	pluskal_enamine_5007_O6_id
BREIHJOTUJFPML-UHFFFAOYSA-N	BREIHJOTUJFPML	Cc1ccc(C(=O)N2CCC(Nc3ncnn4cccc34)CC2)cc1	Cc1ccc(C(=O)N2CCC(Nc3ncnn4cccc34)CC2)cc1	Z3557006047	['Z3557006047', '1-(4-methylbenzoyl)-N-{pyrrolo[2,1-f][1,2,4]triazin-4-yl}piperidin-4-amine', 'Z3557006047', '1-(4-methylbenzoyl)-N-{pyrrolo[2,1-f][1,2,4]triazin-4-yl}piperidin-4-amine', None]	335.17461	2.05018	both	enamdisc	pluskal_enamine_5007_O6_id
ZWROSVHCYXPOSS-SEJPIABJSA-N	ZWROSVHCYXPOSS	Cc1nc(-c2ccc(C(=O)N3C4CCC3CC(c3ccccc3)C4)cc2)n[nH]1	Cc1nc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(c3ccccc3)C4)cc2)n[nH]1	Z2015741907	['Z2015741907', '(1R,3R,5S)-8-[4-(5-methyl-4H-1,2,4-triazol-3-yl)benzoyl]-3-phenyl-8-azabicyclo[3.2.1]octane', 'Z2015741907', '(1R,3R,5S)-8-[4-(5-methyl-4H-1,2,4-triazol-3-yl)benzoyl]-3-phenyl-8-azabicyclo[3.2.1]octane', None]	372.195011	3.7867700000000015	both	enamdisc	pluskal_enamine_5007_O6_id
HWKJROLDQNNELC-UHFFFAOYSA-N	HWKJROLDQNNELC	COc1c(Cl)cc(S(=O)(=O)N2CCCC(c3nnc4CCCCCn43)C2)cc1	COc1c(Cl)cc(S(=O)(=O)N2CCCC(c3nnc4CCCCCn43)C2)cc1	Z401382864	['Z401382864', '1-(3-chloro-4-methoxybenzenesulfonyl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine', 'Z401382864', '1-(3-chloro-4-methoxybenzenesulfonyl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine', None]	424.133589	2.5549600000000003	both	enamdisc	pluskal_enamine_5007_O6_id
BTKFXXZPUVRXGE-UHFFFAOYSA-N	BTKFXXZPUVRXGE	CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1	CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1	AKOS026656419	['AKOS026656419', 'Z2068104061', '2-(4-chlorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)formamido]butanoic acid', 'AKOS026656419', '2-(4-chlorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)formamido]butanoic acid', None]	322.072035	2.5921900000000004	both	enamdisc	pluskal_enamine_5007_O6_id
YUQBKBGQIOUFRS-UHFFFAOYSA-N	YUQBKBGQIOUFRS	CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O	CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O	AKOS033043873	['AKOS033043873', 'Z1098430641', 'N-[(1,3-dioxaindan-5-yl)methyl]-N-cyclohexyl-1-methyl-2-oxopiperidine-4-carboxamide', 'AKOS033043873', 'N-[(1,3-dioxaindan-5-yl)methyl]-N-cyclohexyl-1-methyl-2-oxopiperidine-4-carboxamide', None]	372.204907	1.9654699999999992	positive	enamdisc	pluskal_enamine_5007_O7_id
HNVZLURHVNHGNV-UHFFFAOYSA-N	HNVZLURHVNHGNV	O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1	O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1	N-[(4-fluorophenyl)methyl]-1-(1-hydroxycyclopentanecarbonyl)piperidine-4-carboxamide	['N-[(4-fluorophenyl)methyl]-1-(1-hydroxycyclopentanecarbonyl)piperidine-4-carboxamide']	348.184921	1.93089	both	enamdisc	pluskal_enamine_5007_O7_id
XWUUPMXMDHDMEB-UHFFFAOYSA-N	XWUUPMXMDHDMEB	Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1	Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1	Z1177813954	['Z1177813954', '2-methyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-imidazole-5-carboxamide', '2-methyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-imidazole-4-carboxamide', 'Z1177813954', '2-methyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-imidazole-4-carboxamide', None]	290.135446	1.3652	both	enamdisc	pluskal_enamine_5007_O7_id
ZGZNLGFLZMZJIU-UHFFFAOYSA-N	ZGZNLGFLZMZJIU	Cc1nc(-c2ccc(S(=O)(=O)N3CCC(CO)C3)cc2)co1	Cc1nc(-c2ccc(S(=O)(=O)N3CCC(CO)C3)cc2)co1	Z1591878056	['Z1591878056', '{1-[4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonyl]pyrrolidin-3-yl}methanol', 'Z1591878056', '{1-[4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonyl]pyrrolidin-3-yl}methanol', None]	322.098728	1.11018	positive	enamdisc	pluskal_enamine_5007_O7_id
RMHYMQJCLBTAMC-UHFFFAOYSA-N	RMHYMQJCLBTAMC	Cn1ccnc1CNCc1ccc(-n2ccnc2)cc1	Cn1ccnc1CNCc1ccc(-n2ccnc2)cc1	AKOS012299626	['AKOS012299626', 'Z1103366018', '{[4-(1H-imidazol-1-yl)phenyl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amine', 'AKOS012299626', '{[4-(1H-imidazol-1-yl)phenyl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amine', None]	267.148396	1.59617	positive	enamdisc	pluskal_enamine_5007_O7_id
HKCYLVUKMPFPPX-UHFFFAOYSA-N	HKCYLVUKMPFPPX	c1cc(-c2ncn[nH]2)cc(NCc2cnc(C3CCC3)cc2)c1	c1cc(-c2ncn[nH]2)cc(NCc2cnc(C3CCC3)cc2)c1	Z3668902468	['Z3668902468', 'N-[(6-cyclobutylpyridin-3-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)aniline', 'Z3668902468', 'N-[(6-cyclobutylpyridin-3-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)aniline', None]	305.164046	2.8762500000000006	both	enamdisc	pluskal_enamine_5007_O7_id
HMEPFGWDJMGGDK-UHFFFAOYSA-N	HMEPFGWDJMGGDK	COc1c(S(=O)(=O)Nc2cc3c(cc2)NC(=O)N(C)C3)cc(S(C)(=O)=O)cc1	COc1c(S(=O)(=O)Nc2cc3c(cc2)NC(=O)N(C)C3)cc(S(C)(=O)=O)cc1	Z2025702146	['Z2025702146', '5-methanesulfonyl-2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide', 'Z2025702146', '5-methanesulfonyl-2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide', None]	425.071527	0.3824399999999999	negative	enamdisc	pluskal_enamine_5007_O7_id
OJLYVWZRWJUYLX-UHFFFAOYSA-N	OJLYVWZRWJUYLX	O=C(NCC1Cc2ccccc2CN1)N1CCC2(CC1)CC2(F)F	O=C(NCC1Cc2ccccc2CN1)N1CCC2(CC1)CC2(F)F	Z2874297516	['Z2874297516', '1,1-difluoro-N-[(1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-azaspiro[2.5]octane-6-carboxamide', 'Z2874297516', '1,1-difluoro-N-[(1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-azaspiro[2.5]octane-6-carboxamide', None]	335.180919	2.4222800000000007	positive	enamdisc	pluskal_enamine_5007_O7_id
NKESSZGJJHGPAW-UHFFFAOYSA-N	NKESSZGJJHGPAW	CC(=O)Nc1c(C)ccc(C(=O)Nc2c(C(F)F)n(C)nc2)c1	CC(=O)Nc1c(C)ccc(C(=O)Nc2c(C(F)F)n(C)nc2)c1	AKOS033402988	['AKOS033402988', 'Z1530763670', 'N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-3-acetamido-4-methylbenzamide', 'AKOS033402988', 'N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-3-acetamido-4-methylbenzamide', None]	322.124132	1.95147	both	enamdisc	pluskal_enamine_5007_O8_id
BELNDAVEOQULKP-UHFFFAOYSA-N	BELNDAVEOQULKP	CCC1(C(=O)NC(C)c2nc(C)no2)CCOCC1	CCC1(C(=O)NC(C)c2nc(C)no2)CCOCC1	Z1618778729	['Z1618778729', '4-ethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide', 'Z1618778729', '4-ethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide', None]	267.158292	1.6525999999999996	missing	enamdisc	pluskal_enamine_5007_O8_id
NMNUDDFCQVPZKL-UHFFFAOYSA-N	NMNUDDFCQVPZKL	COc1cc(C)c(S(=O)(=O)N2CCCC3(CCS(=O)(=O)C3)C2)cc1	COc1cc(C)c(S(=O)(=O)N2CCCC3(CCS(=O)(=O)C3)C2)cc1	Z2279205501	['Z2279205501', '7-(4-methoxy-2-methylbenzenesulfonyl)-2lambda6-thia-7-azaspiro[4.5]decane-2,2-dione', 'Z2279205501', '7-(4-methoxy-2-methylbenzenesulfonyl)-2lambda6-thia-7-azaspiro[4.5]decane-2,2-dione', None]	373.101765	0.96789	positive	enamdisc	pluskal_enamine_5007_O8_id
CJGHFGIRZJWERM-UHFFFAOYSA-N	CJGHFGIRZJWERM	COc1c(C)c(CN(C)C(=O)C2CC(=O)N(C)C2)ncc1C	COc1c(C)c(CN(C)C(=O)C2CC(=O)N(C)C2)ncc1C	Z942404716	['Z942404716', 'N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-5-oxopyrrolidine-3-carboxamide', 'Z942404716', 'N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-5-oxopyrrolidine-3-carboxamide', None]	305.173942	0.5171999999999997	positive	enamdisc	pluskal_enamine_5007_O8_id
AXYNYRNMEOYFLW-UHFFFAOYSA-N	AXYNYRNMEOYFLW	CC(NC(=O)C1CCCC1)C(=O)N1CCN(CC(F)(F)F)CC1	CC(NC(=O)C1CCCC1)C(=O)N1CCN(CC(F)(F)F)CC1	Z465963320	['Z465963320', 'N-{1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl}cyclopentanecarboxamide', 'Z465963320', 'N-{1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl}cyclopentanecarboxamide', None]	335.182062	1.3878	positive	enamdisc	pluskal_enamine_5007_O8_id
SBBGDVGUQVDJRF-SNVBAGLBSA-N	SBBGDVGUQVDJRF	O=C(CN1CCCC1CO)Nc1cc2c(cc1)[nH]c(=O)[nH]2	O=C(CN1CCC[C@@H]1CO)Nc1cc2c(cc1)[nH]c(=O)[nH]2	Z1002574738	['Z1002574738', '2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide', 'Z1002574738', '2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide', None]	290.13789	0.3422600000000002	both	enamdisc	pluskal_enamine_5007_O8_id
GTVWYKJALOBPOS-UHFFFAOYSA-N	GTVWYKJALOBPOS	CCc1c(F)c(N(C)CC2CCN(C(=O)c3c(OC)c4ccccc4[nH]3)CC2)ncn1	CCc1c(F)c(N(C)CC2CCN(C(=O)c3c(OC)c4ccccc4[nH]3)CC2)ncn1	Z4464548772	['Z4464548772', '6-ethyl-5-fluoro-N-{[1-(3-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]methyl}-N-methylpyrimidin-4-amine', 'Z4464548772', '6-ethyl-5-fluoro-N-{[1-(3-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]methyl}-N-methylpyrimidin-4-amine', None]	425.222703	2.2757400000000008	both	enamdisc	pluskal_enamine_5007_O8_id
SYANNVSUJYUOBZ-UHFFFAOYSA-N	SYANNVSUJYUOBZ	CC(C)C(C(=O)N1CCOC(c2cc(F)ccc2)C1)N1CCCC1=O	CC(C)C(C(=O)N1CCOC(c2cc(F)ccc2)C1)N1CCCC1=O	Z1069645280	['Z1069645280', '1-{1-[2-(3-fluorophenyl)morpholin-4-yl]-3-methyl-1-oxobutan-2-yl}pyrrolidin-2-one', 'Z1069645280', '1-{1-[2-(3-fluorophenyl)morpholin-4-yl]-3-methyl-1-oxobutan-2-yl}pyrrolidin-2-one', None]	348.184921	2.31789	positive	enamdisc	pluskal_enamine_5007_O8_id
DUXPNINPFHENIW-UHFFFAOYSA-N	DUXPNINPFHENIW	CC(C)n1ccnc1S(=O)(=O)Cc1cc(C(F)(F)F)nn1C	CC(C)n1ccnc1S(=O)(=O)Cc1cc(C(F)(F)F)nn1C	1-methyl-5-({[1-(propan-2-yl)-1H-imidazol-2-yl]sulfonyl}methyl)-3-(trifluoromethyl)-1H-pyrazole	['1-methyl-5-({[1-(propan-2-yl)-1H-imidazol-2-yl]sulfonyl}methyl)-3-(trifluoromethyl)-1H-pyrazole']	336.086781	1.97277	positive	enamdisc	pluskal_enamine_5007_O9_id
GRFYRPPBQSTFAK-UHFFFAOYSA-N	GRFYRPPBQSTFAK	N#CCCn1cc(C(=O)Nc2cc(C(N)=O)c(F)cc2)c(-c2cccc3ccccc23)n1	N#CCCn1cc(C(=O)Nc2cc(C(N)=O)c(F)cc2)c(-c2cccc3ccccc23)n1	Z855052610	['Z855052610', 'N-(3-carbamoyl-4-fluorophenyl)-1-(2-cyanoethyl)-3-(naphthalen-1-yl)-1H-pyrazole-4-carboxamide', 'Z855052610', 'N-(3-carbamoyl-4-fluorophenyl)-1-(2-cyanoethyl)-3-(naphthalen-1-yl)-1H-pyrazole-4-carboxamide', None]	427.144453	2.808810000000001	both	enamdisc	pluskal_enamine_5007_O9_id
VVZDVAHFVXHKNV-UHFFFAOYSA-N	VVZDVAHFVXHKNV	CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1	CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1	AKOS033549466	['AKOS033549466', 'N1-[1-(4-chloronaphthalen-1-yl)ethyl]-N3-methylpiperidine-1,3-dicarboxamide', 'AKOS033549466', 'N1-[1-(4-chloronaphthalen-1-yl)ethyl]-N3-methylpiperidine-1,3-dicarboxamide', None]	373.155705	3.2386700000000017	both	enamdisc	pluskal_enamine_5007_O9_id
WSFBQCKBUAANEE-UHFFFAOYSA-N	WSFBQCKBUAANEE	Cc1c(C#N)cccc1C(=O)N1CCC(c2ccccc2)C1	Cc1c(C#N)cccc1C(=O)N1CCC(c2ccccc2)C1	Z2010639792	['Z2010639792', '2-methyl-3-(3-phenylpyrrolidine-1-carbonyl)benzonitrile', 'Z2010639792', '2-methyl-3-(3-phenylpyrrolidine-1-carbonyl)benzonitrile', None]	290.141913	3.277560000000002	positive	enamdisc	pluskal_enamine_5007_O9_id
DBACGWWKNGDBRJ-UHFFFAOYSA-N	DBACGWWKNGDBRJ	CC(C)(C)n1cnc(C(=O)NCC(c2ccccc2)c2ccccc2)n1	CC(C)(C)n1cnc(C(=O)NCC(c2ccccc2)c2ccccc2)n1	Z2185507943	['Z2185507943', '1-tert-butyl-N-(2,2-diphenylethyl)-1H-1,2,4-triazole-3-carboxamide', 'Z2185507943', '1-tert-butyl-N-(2,2-diphenylethyl)-1H-1,2,4-triazole-3-carboxamide', None]	348.195011	3.4308700000000023	positive	enamdisc	pluskal_enamine_5007_O9_id
XLHLMUJHIHTETM-UHFFFAOYSA-N	XLHLMUJHIHTETM	CCS(=O)(=O)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1	CCS(=O)(=O)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1	Z963647654	['Z963647654', '1-(ethanesulfonyl)-4-(1-phenylcyclopropanecarbonyl)piperazine', 'Z963647654', '1-(ethanesulfonyl)-4-(1-phenylcyclopropanecarbonyl)piperazine', None]	322.135114	1.15739	positive	enamdisc	pluskal_enamine_5007_O9_id
HZFUPWQLEFTQKL-UHFFFAOYSA-N	HZFUPWQLEFTQKL	CC1(C)C(=O)NCCN1Cc1c(C(=O)O)scc1	CC1(C)C(=O)NCCN1Cc1c(C(=O)O)scc1	AKOS006266406	"['AKOS006266406' 'Z1143241518'
 '3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid']"	268.088163	1.0472799999999998	both	enamdisc	pluskal_enamine_5007_O9_id
HJEWHPHWUBGOLG-UHFFFAOYSA-N	HJEWHPHWUBGOLG	O=C(NC1CCC(O)CC1)N1CCN(c2nccnc2)CC1	O=C(NC1CCC(O)CC1)N1CCN(c2nccnc2)CC1	4-(pyrazin-2-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperazine-1-carboxamide	['4-(pyrazin-2-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperazine-1-carboxamide']	305.185175	0.2310899999999998	both	enamdisc	pluskal_enamine_5007_O9_id
CMZNNSDNQWPQRI-GFCCVEGCSA-N	CMZNNSDNQWPQRI	Cn1c(N2CCC(NCc3cc4c(cn3)OCCO4)C2)cc(=O)n(C)c1=O	Cn1c(N2CC[C@@H](NCc3cc4c(cn3)OCCO4)C2)cc(=O)n(C)c1=O	Z3686011151	['Z3686011151', '6-[(3R)-3-[({2H,3H-[1,4]dioxino[2,3-c]pyridin-7-yl}methyl)amino]pyrrolidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z3686011151', '6-[(3R)-3-[({2H,3H-[1,4]dioxino[2,3-c]pyridin-7-yl}methyl)amino]pyrrolidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	373.175004	0.0583400000000013	positive	enamdisc	pluskal_enamine_5007_O10_id
BMIHKPLUANMPFM-UHFFFAOYSA-N	BMIHKPLUANMPFM	CCN(CC)C(=O)C1C2CCC1(c1ccnn1CCOC)C2	CCN(CC)C(=O)C1C2CCC1(c1ccnn1CCOC)C2	Z3414214212	['Z3414214212', 'N,N-diethyl-1-[1-(2-methoxyethyl)-1H-pyrazol-5-yl]bicyclo[2.1.1]hexane-5-carboxamide', 'Z3414214212', 'N,N-diethyl-1-[1-(2-methoxyethyl)-1H-pyrazol-5-yl]bicyclo[2.1.1]hexane-5-carboxamide', None]	305.210327	2.01089	positive	enamdisc	pluskal_enamine_5007_O10_id
PMHOZLJLJCHEJN-UHFFFAOYSA-N	PMHOZLJLJCHEJN	NS(=O)(=O)Cc1cc(C(=O)NC2CC23CCCCC3)ccc1	NS(=O)(=O)Cc1cc(C(=O)NC2CC23CCCCC3)ccc1	Z1576308027	['Z1576308027', 'N-{spiro[2.5]octan-1-yl}-3-(sulfamoylmethyl)benzamide', 'Z1576308027', 'N-{spiro[2.5]octan-1-yl}-3-(sulfamoylmethyl)benzamide', None]	322.135114	1.8182799999999992	both	enamdisc	pluskal_enamine_5007_O10_id
XOYNBLPUYIGKDF-UHFFFAOYSA-N	XOYNBLPUYIGKDF	Cc1c(C(=O)Nc2cccc(-c3cnco3)c2)cn[nH]1	Cc1c(C(=O)Nc2cccc(-c3cnco3)c2)cn[nH]1	AKOS010961264	['AKOS010961264', '5-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1H-pyrazole-4-carboxamide', 'AKOS010961264', '5-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1H-pyrazole-4-carboxamide', None]	268.096026	1.75537	both	enamdisc	pluskal_enamine_5007_O10_id
FCZBFHIKZQWVGW-UHFFFAOYSA-N	FCZBFHIKZQWVGW	O=C(O)CCCCNC(=O)COc1c2ncccc2c(Cl)cc1	O=C(O)CCCCNC(=O)COc1c2ncccc2c(Cl)cc1	AKOS026121995	['AKOS026121995', 'Z1583366885', '5-{2-[(5-chloroquinolin-8-yl)oxy]acetamido}pentanoic acid', 'AKOS026121995', '5-{2-[(5-chloroquinolin-8-yl)oxy]acetamido}pentanoic acid', None]	336.087685	1.74727	both	enamdisc	pluskal_enamine_5007_O10_id
PPYQADQATXOYGT-UHFFFAOYSA-N	PPYQADQATXOYGT	Cc1c(C(=O)O)nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]1	Cc1c(C(=O)O)nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]1	Z3215927376	['Z3215927376', '2-[1-(benzenesulfonyl)piperidin-4-yl]-4-methyl-1H-imidazole-5-carboxylic acid', 'Z3215927376', '2-[1-(benzenesulfonyl)piperidin-4-yl]-4-methyl-1H-imidazole-5-carboxylic acid', None]	349.109627	1.7124800000000004	both	enamdisc	pluskal_enamine_5007_O10_id
BHPGWHNRMIDIHH-UHFFFAOYSA-N	BHPGWHNRMIDIHH	COc1c(Br)cc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1	COc1c(Br)cc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1	3-bromo-4-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]benzene-1-sulfonamide	['3-bromo-4-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]benzene-1-sulfonamide']	429.035789	2.6071800000000005	positive	enamdisc	pluskal_enamine_5007_O10_id
LFZRSPAYVGHDIW-UHFFFAOYSA-N	LFZRSPAYVGHDIW	Cc1nc(CN2CCN(C(=O)c3ccnn3C)CC2)no1	Cc1nc(CN2CCN(C(=O)c3ccnn3C)CC2)no1	Z1185533943	['Z1185533943', '1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)piperazine', 'Z1185533943', '1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)piperazine', None]	290.149124	-0.0946099999999994	positive	enamdisc	pluskal_enamine_5007_O10_id
HAEQMUYLTAZGRO-UHFFFAOYSA-N	HAEQMUYLTAZGRO	CCc1c(NS(=O)(=O)c2cc(Cl)c(OCC(=O)O)cc2)c(C)no1	CCc1c(NS(=O)(=O)c2cc(Cl)c(OCC(=O)O)cc2)c(C)no1	AKOS033400481	['AKOS033400481', '2-{2-chloro-4-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)sulfamoyl]phenoxy}acetic acid', 'AKOS033400481', '2-{2-chloro-4-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)sulfamoyl]phenoxy}acetic acid', None]	374.033935	1.40257	negative	enamdisc	pluskal_enamine_5007_O11_id
LUSYDCZFBCBNAL-UHFFFAOYSA-N	LUSYDCZFBCBNAL	CC1CN(C(=O)c2cccn(C3CC3)c2=O)C(C)C(C)O1	CC1CN(C(=O)c2cccn(C3CC3)c2=O)C(C)C(C)O1	1-cyclopropyl-3-(2,3,6-trimethylmorpholine-4-carbonyl)-1,2-dihydropyridin-2-one	['1-cyclopropyl-3-(2,3,6-trimethylmorpholine-4-carbonyl)-1,2-dihydropyridin-2-one']	290.163043	2.6662800000000013	positive	enamdisc	pluskal_enamine_5007_O11_id
NCKMXKVCKCTEIC-UHFFFAOYSA-N	NCKMXKVCKCTEIC	Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1	Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1	2-methyl-6-(3-phenylpyrrolidine-1-carbonyl)-4H,5H-pyrazolo[1,5-a]pyrimidin-5-one	['2-methyl-6-(3-phenylpyrrolidine-1-carbonyl)-4H,5H-pyrazolo[1,5-a]pyrimidin-5-one']	322.142976	2.48227	both	enamdisc	pluskal_enamine_5007_O11_id
OCIRWSZWSVRWOW-UHFFFAOYSA-N	OCIRWSZWSVRWOW	Cc1c(C(=O)N2CC(C)(O)C2)c(-c2cc(Cl)ccc2)no1	Cc1c(C(=O)N2CC(C)(O)C2)c(-c2cc(Cl)ccc2)no1	Z1972573607	['Z1972573607', '[3-(3-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone', '1-[3-(3-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-methylazetidin-3-ol', 'Z1972573607', '1-[3-(3-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-methylazetidin-3-ol', None]	306.07712	2.02078	missing	enamdisc	pluskal_enamine_5007_O11_id
QPBHHLSPMPSAAC-MRVPVSSYSA-N	QPBHHLSPMPSAAC	Cc1noc(CNC(=O)N2CCCC(C(=O)O)C2)n1	Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1	AKOS019690472	['AKOS019690472', 'Z1436241450', '(3R)-1-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}piperidine-3-carboxylic acid', 'AKOS019690472', '(3R)-1-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}piperidine-3-carboxylic acid', None]	268.117155	0.2747999999999999	both	enamdisc	pluskal_enamine_5007_O11_id
URXMJLYRTSUXSG-UHFFFAOYSA-N	URXMJLYRTSUXSG	CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1c(F)cc(Cl)cc1	CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1c(F)cc(Cl)cc1	Z1639137597	['Z1639137597', '6-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one', '6-{[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z1639137597', '6-{[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	349.110566	3.294450000000001	both	enamdisc	pluskal_enamine_5007_O11_id
YBHJHEGPUWOHQR-UHFFFAOYSA-N	YBHJHEGPUWOHQR	O=C(Nc1cncnc1N1CCCC1)C1CC(=O)N(c2cc(Br)ccc2)C1	O=C(Nc1cncnc1N1CCCC1)C1CC(=O)N(c2cc(Br)ccc2)C1	1-(3-bromophenyl)-5-oxo-N-[4-(pyrrolidin-1-yl)pyrimidin-5-yl]pyrrolidine-3-carboxamide	['1-(3-bromophenyl)-5-oxo-N-[4-(pyrrolidin-1-yl)pyrimidin-5-yl]pyrrolidine-3-carboxamide']	429.080037	1.68907	both	enamdisc	pluskal_enamine_5007_O11_id
GKNKXPNGTJVHII-UHFFFAOYSA-N	GKNKXPNGTJVHII	Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1	Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1	Z838112458	['Z838112458', 'N-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Z838112458', 'N-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine', None]	336.113487	1.5028399999999995	both	enamdisc	pluskal_enamine_5007_O11_id
IFFZUYHGVFCFGH-UHFFFAOYSA-N	IFFZUYHGVFCFGH	O=C(c1cnc(-n2cccn2)cc1)N1CCCC(c2ccn[nH]2)C1	O=C(c1cnc(-n2cccn2)cc1)N1CCCC(c2ccn[nH]2)C1	Z1023110658	['Z1023110658', '2-(1H-pyrazol-1-yl)-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine', 'Z1023110658', '2-(1H-pyrazol-1-yl)-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine', None]	322.154209	1.7107699999999997	positive	enamdisc	pluskal_enamine_5007_O12_id
ASHDYQDXPRCYTH-UHFFFAOYSA-N	ASHDYQDXPRCYTH	O=C(O)CC(NC(=O)c1ccncc1)c1c(F)cc(F)cc1	O=C(O)CC(NC(=O)c1ccncc1)c1c(F)cc(F)cc1	Z1603640506	['Z1603640506', '3-(2,4-difluorophenyl)-3-[(pyridin-4-yl)formamido]propanoic acid', 'Z1603640506', '3-(2,4-difluorophenyl)-3-[(pyridin-4-yl)formamido]propanoic acid', None]	306.081599	2.19618	both	enamdisc	pluskal_enamine_5007_O12_id
UMXMOKYBKDJUPQ-UHFFFAOYSA-N	UMXMOKYBKDJUPQ	O=C(O)CCC1CCCN(C(=O)CCc2cnccc2)C1	O=C(O)CCC1CCCN(C(=O)CCc2cnccc2)C1	AKOS010976599	['AKOS010976599', 'Z852069562', '3-[1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]propanoic acid', '3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propanoic acid', 'AKOS010976599', '3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propanoic acid', None]	290.163043	2.06289	both	enamdisc	pluskal_enamine_5007_O12_id
RQRZUVPFYQJKGU-WCQYABFASA-N	RQRZUVPFYQJKGU	O=C(NC1C=CC(CO)C1)c1c2ccncc2ccc1	O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1	Z1333965387	['Z1333965387', 'N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]isoquinoline-5-carboxamide', 'Z1333965387', 'N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]isoquinoline-5-carboxamide', None]	268.121178	1.41847	both	enamdisc	pluskal_enamine_5007_O12_id
FNGNRQXNUDVHMS-CVEARBPZSA-N	FNGNRQXNUDVHMS	COCCn1cc(C2OCCC2NC(=O)c2ccc(Cl)cc2)cn1	COCCn1cc([C@@H]2OCC[C@H]2NC(=O)c2ccc(Cl)cc2)cn1	Z2642443433	['Z2642443433', 'rac-4-chloro-N-[(2R,3S)-2-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]oxolan-3-yl]benzamide', 'Z2642443433', 'rac-4-chloro-N-[(2R,3S)-2-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]oxolan-3-yl]benzamide', None]	349.119319	2.3334800000000007	both	enamdisc	pluskal_enamine_5007_O12_id
BGEMGVCPCZGVDA-UHFFFAOYSA-N	BGEMGVCPCZGVDA	CC(c1cc(F)c(F)cc1)N(C)C(=O)c1cn(Cc2cc(F)ccc2)nn1	CC(c1cc(F)c(F)cc1)N(C)C(=O)c1cn(Cc2cc(F)ccc2)nn1	Z1413839934	['Z1413839934', 'N-[1-(3,4-difluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide', 'Z1413839934', 'N-[1-(3,4-difluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide', None]	374.135446	3.412770000000002	positive	enamdisc	pluskal_enamine_5007_O12_id
ODVUWDKJEKNRAE-UHFFFAOYSA-N	ODVUWDKJEKNRAE	O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC(=O)Nc1cnccc1	O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC(=O)Nc1cnccc1	2-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-N-{[(pyridin-3-yl)carbamoyl]methyl}acetamide	['2-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-N-{[(pyridin-3-yl)carbamoyl]methyl}acetamide']	429.160103	2.36545	both	enamdisc	pluskal_enamine_5007_O12_id
XCTZGGFVKHEKBG-UHFFFAOYSA-N	XCTZGGFVKHEKBG	CC(=O)NC(CC(=O)N1CCOCC12CC2)c1ccc(Cl)cc1	CC(=O)NC(CC(=O)N1CCOCC12CC2)c1ccc(Cl)cc1	Z2017692993	['Z2017692993', 'N-[1-(4-chlorophenyl)-3-{7-oxa-4-azaspiro[2.5]octan-4-yl}-3-oxopropyl]acetamide', 'Z2017692993', 'N-[1-(4-chlorophenyl)-3-{7-oxa-4-azaspiro[2.5]octan-4-yl}-3-oxopropyl]acetamide', None]	336.12407	2.24399	both	enamdisc	pluskal_enamine_5007_O12_id
LOSZUFSGQMCYMK-UHFFFAOYSA-N	LOSZUFSGQMCYMK	COCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1	COCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1	Z18647522	['Z18647522', '2-{[5-(1H-indol-3-yl)-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxypropyl)acetamide', 'Z18647522', '2-{[5-(1H-indol-3-yl)-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxypropyl)acetamide', None]	429.183461	1.9337499999999992	both	enamdisc	pluskal_enamine_5007_O13_id
UAPJDPWKVCAFJN-UHFFFAOYSA-N	UAPJDPWKVCAFJN	CC1(C)CNC(=O)CN1C(=O)c1c(Cl)ccc(N2CCCC2=O)c1	CC1(C)CNC(=O)CN1C(=O)c1c(Cl)ccc(N2CCCC2=O)c1	4-[2-chloro-5-(2-oxopyrrolidin-1-yl)benzoyl]-5,5-dimethylpiperazin-2-one	['4-[2-chloro-5-(2-oxopyrrolidin-1-yl)benzoyl]-5,5-dimethylpiperazin-2-one']	349.119319	1.3820800000000002	positive	enamdisc	pluskal_enamine_5007_O13_id
YMUJUNHVYAZEKL-UHFFFAOYSA-N	YMUJUNHVYAZEKL	CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1	CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1	Z430607256	['Z430607256', 'N-(1-acetylpiperidin-4-yl)-2-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)acetamide', 'Z430607256', 'N-(1-acetylpiperidin-4-yl)-2-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)acetamide', None]	336.139782	1.01318	both	enamdisc	pluskal_enamine_5007_O13_id
VIDUASVGKDCUKT-UHFFFAOYSA-N	VIDUASVGKDCUKT	CC1(NS(=O)(=O)c2c(N)ncc(Cl)c2)CCOC1	CC1(NS(=O)(=O)c2c(N)ncc(Cl)c2)CCOC1	Z1517843527	['Z1517843527', '2-amino-5-chloro-N-(3-methyloxolan-3-yl)pyridine-3-sulfonamide', 'Z1517843527', '2-amino-5-chloro-N-(3-methyloxolan-3-yl)pyridine-3-sulfonamide', None]	291.04444	0.2858800000000003	both	enamdisc	pluskal_enamine_5007_O13_id
ANKSOBCWBYIXNM-UHFFFAOYSA-N	ANKSOBCWBYIXNM	O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1	O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1	AKOS011521707	"['AKOS011521707' '6-(3-phenylpyrrolidin-1-yl)pyridine-2-carboxylic acid'
 'Z969098670']"	268.121178	2.28367	positive	enamdisc	pluskal_enamine_5007_O13_id
JPNVILCHYNUOHX-UHFFFAOYSA-N	JPNVILCHYNUOHX	Cc1ccccc1C1CC(N(C(=O)c2cc(O)cnc2)C2CC2)C1	Cc1ccccc1C1CC(N(C(=O)c2cc(O)cnc2)C2CC2)C1	Z2033174769	['Z2033174769', 'N-cyclopropyl-5-hydroxy-N-[3-(2-methylphenyl)cyclobutyl]pyridine-3-carboxamide', 'Z2033174769', 'N-cyclopropyl-5-hydroxy-N-[3-(2-methylphenyl)cyclobutyl]pyridine-3-carboxamide', None]	322.168128	3.019880000000001	both	enamdisc	pluskal_enamine_5007_O13_id
LMHDSRAKSSYVPN-UHFFFAOYSA-N	LMHDSRAKSSYVPN	CC(CC1CCOC1)NC(=O)NCc1ccc(COCC(F)(F)F)cc1	CC(CC1CCOC1)NC(=O)NCc1ccc(COCC(F)(F)F)cc1	Z1416599455	['Z1416599455', '1-[1-(Oxolan-3-yl)propan-2-yl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea', '3-[1-(oxolan-3-yl)propan-2-yl]-1-({4-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)urea', 'Z1416599455', '3-[1-(oxolan-3-yl)propan-2-yl]-1-({4-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)urea', None]	374.181727	3.270380000000002	both	enamdisc	pluskal_enamine_5007_O13_id
SFQLMHDABCAFDU-UHFFFAOYSA-N	SFQLMHDABCAFDU	O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1	O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1	AKOS008623531	"['AKOS008623531' 'Z361870052'
 'N-cyclopropyl-N-[(4-fluorophenyl)methyl]pyridine-3-sulfonamide']"	306.083827	2.4112800000000005	positive	enamdisc	pluskal_enamine_5007_O13_id
OJSVKGWPKJIPEN-UHFFFAOYSA-N	OJSVKGWPKJIPEN	CCOc1c(OC)cc(CNC(=O)N2CCCC(c3nc(C)no3)C2)cc1	CCOc1c(OC)cc(CNC(=O)N2CCCC(c3nc(C)no3)C2)cc1	N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide	['N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide']	374.195405	1.7855699999999994	positive	enamdisc	pluskal_enamine_5007_O14_id
WMFMIHVBJBYNAF-UHFFFAOYSA-N	WMFMIHVBJBYNAF	CN(CC1(O)CCCC1)C(=O)CCc1cscn1	CN(CC1(O)CCCC1)C(=O)CCc1cscn1	Z1501126814	['Z1501126814', 'N-[(1-hydroxycyclopentyl)methyl]-N-methyl-3-(1,3-thiazol-4-yl)propanamide', 'Z1501126814', 'N-[(1-hydroxycyclopentyl)methyl]-N-methyl-3-(1,3-thiazol-4-yl)propanamide', None]	268.124549	1.78449	positive	enamdisc	pluskal_enamine_5007_O14_id
LUXRDCBWNGKOQW-UHFFFAOYSA-N	LUXRDCBWNGKOQW	COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1	COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1	5-(4-CHLORO-2-METHOXYBENZOYL)-4,5,6,7-TETRAHYDRO-1H-IMIDAZO[4,5-C]PYRIDINE	['5-(4-CHLORO-2-METHOXYBENZOYL)-4,5,6,7-TETRAHYDRO-1H-IMIDAZO[4,5-C]PYRIDINE', 'AKOS021833185', 'Z2227119358', '5-(4-chloro-2-methoxybenzoyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine', '5-(4-CHLORO-2-METHOXYBENZOYL)-4,5,6,7-TETRAHYDRO-1H-IMIDAZO[4,5-C]PYRIDINE', '5-(4-chloro-2-methoxybenzoyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine', None]	291.077454	1.6436599999999997	both	enamdisc	pluskal_enamine_5007_O14_id
CLWSOLKNTSTBQW-UHFFFAOYSA-N	CLWSOLKNTSTBQW	Clc1cccc(-c2nnc(Cn3nnc(Cc4ccccc4Br)n3)o2)c1	Clc1cccc(-c2nnc(Cn3nnc(Cc4ccccc4Br)n3)o2)c1	Z1554269135	['Z1554269135', '5-[(2-bromophenyl)methyl]-2-{[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2H-1,2,3,4-tetrazole', 'Z1554269135', '5-[(2-bromophenyl)methyl]-2-{[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2H-1,2,3,4-tetrazole', None]	429.994449	3.233950000000002	missing	enamdisc	pluskal_enamine_5007_O14_id
NTKZBKMLQAZVMY-UHFFFAOYSA-N	NTKZBKMLQAZVMY	Cc1cc(C)c(S(=O)(=O)NCc2nnc3C(=O)N(C)CCn23)cc1	Cc1cc(C)c(S(=O)(=O)NCc2nnc3C(=O)N(C)CCn23)cc1	Z4662019612	['Z4662019612', '2,4-dimethyl-N-({7-methyl-8-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}methyl)benzene-1-sulfonamide', 'Z4662019612', '2,4-dimethyl-N-({7-methyl-8-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}methyl)benzene-1-sulfonamide', None]	349.12086	0.1321900000000004	both	enamdisc	pluskal_enamine_5007_O14_id
QTPXAHUFFQZGSY-UHFFFAOYSA-N	QTPXAHUFFQZGSY	CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1	CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1	Z1690440908	['Z1690440908', '6-(3-methanesulfonylpiperidine-1-carbonyl)-1H-indole', 'Z1690440908', '6-(3-methanesulfonylpiperidine-1-carbonyl)-1H-indole', None]	306.103813	1.33397	both	enamdisc	pluskal_enamine_5007_O14_id
MWHDABBJDNXTAM-UHFFFAOYSA-N	MWHDABBJDNXTAM	NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1	NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1	Z2440195693	['Z2440195693', 'N-(2-amino-2-phenylethyl)-4,4,4-trifluoro-3-phenylbutanamide', 'Z2440195693', 'N-(2-amino-2-phenylethyl)-4,4,4-trifluoro-3-phenylbutanamide', None]	336.144948	3.429380000000002	both	enamdisc	pluskal_enamine_5007_O14_id
TZWIXWBJQOIGSN-UHFFFAOYSA-N	TZWIXWBJQOIGSN	CC1(CNC(=O)N2CCN(c3c(F)cccn3)CC2)CCOC1	CC1(CNC(=O)N2CCN(c3c(F)cccn3)CC2)CCOC1	Z1538053046	['Z1538053046', '4-(3-fluoropyridin-2-yl)-N-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboxamide', 'Z1538053046', '4-(3-fluoropyridin-2-yl)-N-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboxamide', None]	322.180504	1.09829	positive	enamdisc	pluskal_enamine_5007_O14_id
OMJLLLUQJNICMN-UHFFFAOYSA-N	OMJLLLUQJNICMN	C=CCNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3c2cccn3)CC1	C=CCNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3c2cccn3)CC1	Z788161862	['Z788161862', 'N-(prop-2-en-1-yl)-4-{1H-pyrrolo[2,3-b]pyridine-3-sulfonyl}piperazine-1-carboxamide', 'Z788161862', 'N-(prop-2-en-1-yl)-4-{1H-pyrrolo[2,3-b]pyridine-3-sulfonyl}piperazine-1-carboxamide', None]	349.12086	0.2283700000000001	both	enamdisc	pluskal_enamine_5007_O15_id
FUHXHUZGEKDHPX-FCHUYYIVSA-N	FUHXHUZGEKDHPX	Cc1nn(Cc2cc(C(=O)N3CC(N)C(c4ccccc4)C3)ccc2)c(C)c1	Cc1nn(Cc2cc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)ccc2)c(C)c1	Z2441166120	['Z2441166120', '(3S,4R)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-phenylpyrrolidin-3-amine', 'Z2441166120', '(3S,4R)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-phenylpyrrolidin-3-amine', None]	374.210661	2.841590000000001	positive	enamdisc	pluskal_enamine_5007_O15_id
SSWFBVDDNGNOTK-UHFFFAOYSA-N	SSWFBVDDNGNOTK	Cc1c(Br)cc(NCc2nc(CC(C)C)no2)cc1	Cc1c(Br)cc(NCc2nc(CC(C)C)no2)cc1	Z739385508	['Z739385508', '3-bromo-4-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}aniline', 'Z739385508', '3-bromo-4-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}aniline', None]	323.063324	3.406380000000002	positive	enamdisc	pluskal_enamine_5007_O15_id
LYBKJOPYKSWPFY-UHFFFAOYSA-N	LYBKJOPYKSWPFY	Cc1c(C(=O)Nc2cc(Cl)c(-n3cncn3)cc2)nnn1-c1c2cccnc2ccc1	Cc1c(C(=O)Nc2cc(Cl)c(-n3cncn3)cc2)nnn1-c1c2cccnc2ccc1	Z1160986972	['Z1160986972', 'N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-5-methyl-1-quinolin-5-yltriazole-4-carboxamide', 'N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-5-methyl-1-(quinolin-5-yl)-1H-1,2,3-triazole-4-carboxamide', 'Z1160986972', 'N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-5-methyl-1-(quinolin-5-yl)-1H-1,2,3-triazole-4-carboxamide', None]	430.105735	2.31185	both	enamdisc	pluskal_enamine_5007_O15_id
HYOUDPCFRUCOCX-WBVHZDCISA-N	HYOUDPCFRUCOCX	CS(=O)(=O)c1ccccc1CCNC(=O)C12CCCC1NCC2	CS(=O)(=O)c1ccccc1CCNC(=O)[C@]12CCC[C@H]1NCC2	Z3135423784	['Z3135423784', 'rac-(3aR,6aS)-N-[2-(2-methanesulfonylphenyl)ethyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide', 'Z3135423784', 'rac-(3aR,6aS)-N-[2-(2-methanesulfonylphenyl)ethyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide', None]	336.150764	1.11828	both	enamdisc	pluskal_enamine_5007_O15_id
RFUBYBGSYQYKTP-UHFFFAOYSA-N	RFUBYBGSYQYKTP	Cc1nc2ccccc2n1Cc1noc(C2(C)CC2)n1	Cc1nc2ccccc2n1Cc1noc(C2(C)CC2)n1	Z3502103360	['Z3502103360', '2-methyl-1-{[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole', 'Z3502103360', '2-methyl-1-{[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole', None]	268.132411	2.23497	positive	enamdisc	pluskal_enamine_5007_O15_id
XEUPHYKRLVQDPM-UHFFFAOYSA-N	XEUPHYKRLVQDPM	O=C(NCc1nc2ccccc2[nH]1)c1coc2ccccc12	O=C(NCc1nc2ccccc2[nH]1)c1coc2ccccc12	Z1192927602	['Z1192927602', 'N-[(1H-1,3-benzodiazol-2-yl)methyl]-1-benzofuran-3-carboxamide', 'Z1192927602', 'N-[(1H-1,3-benzodiazol-2-yl)methyl]-1-benzofuran-3-carboxamide', None]	291.100777	2.2728400000000004	both	enamdisc	pluskal_enamine_5007_O15_id
OXMYQCSKRCZABE-UHFFFAOYSA-N	OXMYQCSKRCZABE	O=C(c1cncc2ccccc12)N1CCc2c(C1)nc[nH]c2=O	O=C(c1cncc2ccccc12)N1CCc2c(C1)nc[nH]c2=O	7-(isoquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one	['7-(isoquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one']	306.111676	1.82394	both	enamdisc	pluskal_enamine_5007_O15_id
SRXAMHQPIMHYJD-UHFFFAOYSA-N	SRXAMHQPIMHYJD	Cn1cnn(CC(=O)NCC2(O)CCCCC2)c1=O	Cn1cnn(CC(=O)NCC2(O)CCCCC2)c1=O	Z1574919171	['Z1574919171', 'N-[(1-hydroxycyclohexyl)methyl]-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide', 'Z1574919171', 'N-[(1-hydroxycyclohexyl)methyl]-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide', None]	268.153541	0.2930899999999996	both	enamdisc	pluskal_enamine_5007_O16_id
JONXNMAFDNTINM-UHFFFAOYSA-N	JONXNMAFDNTINM	CCn1c(NC(=O)C2Cc3ccccc3C2)nc2c1nccc2	CCn1c(NC(=O)C2Cc3ccccc3C2)nc2c1nccc2	Z2230721260	['Z2230721260', 'N-{3-ethyl-3H-imidazo[4,5-b]pyridin-2-yl}-2,3-dihydro-1H-indene-2-carboxamide', 'Z2230721260', 'N-{3-ethyl-3H-imidazo[4,5-b]pyridin-2-yl}-2,3-dihydro-1H-indene-2-carboxamide', None]	306.148061	1.88625	positive	enamdisc	pluskal_enamine_5007_O16_id
QZHDVFCVPJCXOH-UHFFFAOYSA-N	QZHDVFCVPJCXOH	O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1	O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1	Z1918867830	['Z1918867830', 'N-[cyclopentyl(phenyl)methyl]-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', 'Z1918867830', 'N-[cyclopentyl(phenyl)methyl]-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', None]	336.150764	2.3031900000000007	both	enamdisc	pluskal_enamine_5007_O16_id
JQJDCEASEMKPAN-UHFFFAOYSA-N	JQJDCEASEMKPAN	Cn1cc(S(=O)(=O)N(CCO)c2ccccc2)c(C2CCCC2)n1	Cn1cc(S(=O)(=O)N(CCO)c2ccccc2)c(C2CCCC2)n1	Z2992059341	['Z2992059341', '3-cyclopentyl-N-(2-hydroxyethyl)-1-methyl-N-phenyl-1H-pyrazole-4-sulfonamide', 'Z2992059341', '3-cyclopentyl-N-(2-hydroxyethyl)-1-methyl-N-phenyl-1H-pyrazole-4-sulfonamide', None]	349.146013	1.7219699999999996	positive	enamdisc	pluskal_enamine_5007_O16_id
SWUDWVKZAMIMSW-UHFFFAOYSA-N	SWUDWVKZAMIMSW	O=C(NCC(=O)N1CCc2ccccc2C1)c1cc2c(cc1)c(=O)n1CCCCCc1n2	O=C(NCC(=O)N1CCc2ccccc2C1)c1cc2c(cc1)c(=O)n1CCCCCc1n2	Z1022503832	['Z1022503832', '12-oxo-N-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide', 'Z1022503832', '12-oxo-N-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide', None]	430.200491	2.690230000000001	positive	enamdisc	pluskal_enamine_5007_O16_id
DZAUDRRUVKJLHT-UHFFFAOYSA-N	DZAUDRRUVKJLHT	Cc1nn(C)c(C)c1C(=O)Nc1cc(C(=O)O)c(F)cc1	Cc1nn(C)c(C)c1C(=O)Nc1cc(C(=O)O)c(F)cc1	Z364316564	['Z364316564', '2-fluoro-5-(1,3,5-trimethyl-1H-pyrazole-4-amido)benzoic acid', 'Z364316564', '2-fluoro-5-(1,3,5-trimethyl-1H-pyrazole-4-amido)benzoic acid', None]	291.10192	1.5270899999999998	both	enamdisc	pluskal_enamine_5007_O16_id
BANKMTCWXRWGPK-SMDDNHRTSA-N	BANKMTCWXRWGPK	Cc1cc(CNC(=O)NC2CC2c2cc(F)c(Cl)cc2)no1	Cc1cc(CNC(=O)N[C@@H]2C[C@H]2c2cc(F)c(Cl)cc2)no1	Z4712029478	['Z4712029478', '3-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea', 'Z4712029478', '3-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea', None]	323.083683	2.9666900000000007	both	enamdisc	pluskal_enamine_5007_O16_id
CEWUBLGNTZNUQT-UHFFFAOYSA-N	CEWUBLGNTZNUQT	COc1c(S(=O)(=O)Nc2ccccc2Cl)cc(Br)cc1	COc1c(S(=O)(=O)Nc2ccccc2Cl)cc(Br)cc1	AKOS008681965	['AKOS008681965', 'Z45632195', '5-bromo-N-(2-chlorophenyl)-2-methoxybenzene-1-sulfonamide', 'AKOS008681965', '5-bromo-N-(2-chlorophenyl)-2-methoxybenzene-1-sulfonamide', None]	374.933154	2.960870000000001	missing	enamdisc	pluskal_enamine_5007_O16_id
VNHNPXTZQARLQV-MAUKXSAKSA-N	VNHNPXTZQARLQV	Cc1cc(NC2CCC(=O)NC2c2ccccc2)ncc1C#N	Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N	rac-4-methyl-6-{[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]amino}pyridine-3-carbonitrile	['rac-4-methyl-6-{[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]amino}pyridine-3-carbonitrile']	306.148061	2.14876	both	enamdisc	pluskal_enamine_5007_O17_id
PYHAXQXVXCDBIP-UHFFFAOYSA-N	PYHAXQXVXCDBIP	NC(CNC(=O)c1c(Oc2ccc(Br)cc2)nccc1)C1CC1	NC(CNC(=O)c1c(Oc2ccc(Br)cc2)nccc1)C1CC1	Z2440693728	['Z2440693728', 'N-(2-amino-2-cyclopropylethyl)-2-(4-bromophenoxy)pyridine-3-carboxamide', 'Z2440693728', 'N-(2-amino-2-cyclopropylethyl)-2-(4-bromophenoxy)pyridine-3-carboxamide', None]	375.058239	2.123970000000001	positive	enamdisc	pluskal_enamine_5007_O17_id
LTWUIKKQNKGQIY-UHFFFAOYSA-N	LTWUIKKQNKGQIY	CCc1cc2c(N3CC(C)C(C(=O)O)C3)ncnc2s1	CCc1cc2c(N3CC(C)C(C(=O)O)C3)ncnc2s1	AKOS013030283	['AKOS013030283', '1-{6-ethylthieno[2,3-d]pyrimidin-4-yl}-4-methylpyrrolidine-3-carboxylic acid', 'AKOS013030283', '1-{6-ethylthieno[2,3-d]pyrimidin-4-yl}-4-methylpyrrolidine-3-carboxylic acid', None]	291.104148	1.5468599999999997	both	enamdisc	pluskal_enamine_5007_O17_id
JLTKSVWWKMTFRS-UHFFFAOYSA-N	JLTKSVWWKMTFRS	Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1	Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1	Z1576971320	['Z1576971320', '6-{[1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]amino}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z1576971320', '6-{[1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]amino}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	349.165108	1.86727	both	enamdisc	pluskal_enamine_5007_O17_id
UHSATTDRMHXLHY-UHFFFAOYSA-N	UHSATTDRMHXLHY	COc1ccc(C(=O)Nc2nn3cccnc3n2)cc1	COc1ccc(C(=O)Nc2nn3cccnc3n2)cc1	4-methoxy-N-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}benzamide	['4-methoxy-N-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}benzamide']	269.091275	0.2732599999999994	positive	enamdisc	pluskal_enamine_5007_O17_id
BNZIPKLGUFUXHW-UHFFFAOYSA-N	BNZIPKLGUFUXHW	CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(CCCC3)s2)CC1	CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(CCCC3)s2)CC1	Z933713998	['Z933713998', '4-(N-methylacetamido)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide', 'Z933713998', '4-(N-methylacetamido)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide', None]	336.161997	2.00647	both	enamdisc	pluskal_enamine_5007_O17_id
BOSWXIZHPNVBEU-UHFFFAOYSA-N	BOSWXIZHPNVBEU	Cn1cc(-n2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2=O)cn1	Cn1cc(-n2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2=O)cn1	Z1679668581	['Z1679668581', '1-(1-methyl-1H-pyrazol-4-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one', 'Z1679668581', '1-(1-methyl-1H-pyrazol-4-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one', None]	431.15691	2.772050000000001	both	enamdisc	pluskal_enamine_5007_O17_id
OLCXGXZVXPHLMM-UHFFFAOYSA-N	OLCXGXZVXPHLMM	O=C(O)COc1ccc(NC(=O)c2cnncc2)c2ccccc12	O=C(O)COc1ccc(NC(=O)c2cnncc2)c2ccccc12	Z1603434273	['Z1603434273', '2-{[4-(pyridazine-4-amido)naphthalen-1-yl]oxy}acetic acid', 'Z1603434273', '2-{[4-(pyridazine-4-amido)naphthalen-1-yl]oxy}acetic acid', None]	323.090606	1.019349999999999	both	enamdisc	pluskal_enamine_5007_O17_id
IANYXCBJKNFQPC-UHFFFAOYSA-N	IANYXCBJKNFQPC	O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1	O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1	Z1032694176	['Z1032694176', '3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)methyl]-1-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl}urea', 'Z1032694176', '3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)methyl]-1-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl}urea', None]	349.179027	2.848650000000001	both	enamdisc	pluskal_enamine_5007_O18_id
QAOBQBZJRJKWBR-UHFFFAOYSA-N	QAOBQBZJRJKWBR	COc1cc(F)c(C(=O)NC(C)C(C)C(=O)O)cc1	COc1cc(F)c(C(=O)NC(C)C(C)C(=O)O)cc1	AKOS033831737	['AKOS033831737', 'Z1805528902', '3-[(2-fluoro-4-methoxyphenyl)formamido]-2-methylbutanoic acid', 'AKOS033831737', '3-[(2-fluoro-4-methoxyphenyl)formamido]-2-methylbutanoic acid', None]	269.106336	1.1561799999999995	both	enamdisc	pluskal_enamine_5007_O18_id
LCCPJWWPUAAUSP-TXEJJXNPSA-N	LCCPJWWPUAAUSP	CC1CN(C(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)CC(C)O1	C[C@@H]1CN(C(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)C[C@H](C)O1	Z3300263989	['Z3300263989', '1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-4-yl}-1H-pyrazole-3-carboxylic acid', 'Z3300263989', '1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-4-yl}-1H-pyrazole-3-carboxylic acid', None]	336.179755	1.3926900000000002	both	enamdisc	pluskal_enamine_5007_O18_id
CEMYAPCTROLSHR-UHFFFAOYSA-N	CEMYAPCTROLSHR	Cc1c(S(=O)(=O)NCc2ccccc2CC(=O)O)n(C)nc1	Cc1c(S(=O)(=O)NCc2ccccc2CC(=O)O)n(C)nc1	Z2066027311	['Z2066027311', '2-[2-[[(2,4-Dimethylpyrazol-3-yl)sulfonylamino]methyl]phenyl]acetic acid', '2-{2-[(1,4-dimethyl-1H-pyrazole-5-sulfonamido)methyl]phenyl}acetic acid', 'Z2066027311', '2-{2-[(1,4-dimethyl-1H-pyrazole-5-sulfonamido)methyl]phenyl}acetic acid', None]	323.093977	0.5619799999999997	both	enamdisc	pluskal_enamine_5007_O18_id
ZSBALTIBLKMVEO-UHFFFAOYSA-N	ZSBALTIBLKMVEO	O=C(NC1CCC(CO)CC1)C1CC(=O)N(c2c[nH]nc2)C1	O=C(NC1CCC(CO)CC1)C1CC(=O)N(c2c[nH]nc2)C1	Z1522270553	['Z1522270553', '5-oxo-1-(1H-pyrazol-4-yl)-N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]pyrrolidine-3-carboxamide', 'Z1522270553', '5-oxo-1-(1H-pyrazol-4-yl)-N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]pyrrolidine-3-carboxamide', None]	306.169191	0.0492899999999992	both	enamdisc	pluskal_enamine_5007_O18_id
HNATZOKMIBLGID-UHFFFAOYSA-N	HNATZOKMIBLGID	NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F	NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F	Z2441580329	['Z2441580329', 'N-(4-amino-1,1,1-trifluorobutan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide', 'Z2441580329', 'N-(4-amino-1,1,1-trifluorobutan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide', None]	291.130695	-0.0992300000000006	both	enamdisc	pluskal_enamine_5007_O18_id
HHVBKVQERRETLY-UHFFFAOYSA-N	HHVBKVQERRETLY	Cc1cc(=O)c(C(=O)N2CCCC(c3n[nH]nn3)C2)nn1-c1ccccc1C(F)(F)F	Cc1cc(=O)c(C(=O)N2CCCC(c3n[nH]nn3)C2)nn1-c1ccccc1C(F)(F)F	Z1495222244	['Z1495222244', '6-methyl-3-[3-(2H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazin-4-one', 'Z1495222244', '6-methyl-3-[3-(2H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazin-4-one', None]	433.147407	2.58366	both	enamdisc	pluskal_enamine_5007_O18_id
IFZRHVCFQXSIHT-UHFFFAOYSA-N	IFZRHVCFQXSIHT	Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1	Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1	Z3415048864	['Z3415048864', '4-[(3-methyl-1,2-oxazol-4-yl)methyl]-9-(phenylimino)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', 'Z3415048864', '4-[(3-methyl-1,2-oxazol-4-yl)methyl]-9-(phenylimino)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', None]	375.161663	2.657490000000001	positive	enamdisc	pluskal_enamine_5007_O18_id
RBKSCSBTZNNKHG-UHFFFAOYSA-N	RBKSCSBTZNNKHG	CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1	CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1	Z1015246552	['Z1015246552', 'Ethyl 3-[4-[(4-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate', 'ethyl 3-({4-[(4-fluorophenyl)carbamoyl]piperidin-1-yl}sulfonyl)benzoate', 'Z1015246552', 'ethyl 3-({4-[(4-fluorophenyl)carbamoyl]piperidin-1-yl}sulfonyl)benzoate', None]	434.131171	2.49847	both	enamdisc	pluskal_enamine_5007_O19_id
VNZOHPOFDRFPGN-UHFFFAOYSA-N	VNZOHPOFDRFPGN	Cc1nc(Cc2noc(Cc3nn(-c4ccccc4)nc3)n2)no1	Cc1nc(Cc2noc(Cc3nn(-c4ccccc4)nc3)n2)no1	Z1169976194	['Z1169976194', '5-methyl-3-({5-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1,2,4-oxadiazole', 'Z1169976194', '5-methyl-3-({5-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1,2,4-oxadiazole', None]	323.113073	1.0597599999999998	missing	enamdisc	pluskal_enamine_5007_O19_id
LQBXEVPLPHCQHD-UHFFFAOYSA-N	LQBXEVPLPHCQHD	CCOC(=O)c1cnc(N2CCCN(C(=O)C(C)C(CC)CC)CC2)cc1	CCOC(=O)c1cnc(N2CCCN(C(=O)C(C)C(CC)CC)CC2)cc1	Z1537685087	['Z1537685087', 'ethyl 6-[4-(3-ethyl-2-methylpentanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate', 'Z1537685087', 'ethyl 6-[4-(3-ethyl-2-methylpentanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate', None]	375.252192	2.933980000000001	positive	enamdisc	pluskal_enamine_5007_O19_id
NXSYHQCECCNRAR-UHFFFAOYSA-N	NXSYHQCECCNRAR	Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O	Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O	Z653592488	['Z653592488', '5-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)methyl]-8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,10,12-pentaen-6-one', 'Z653592488', '5-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)methyl]-8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,10,12-pentaen-6-one', None]	307.095691	2.7779300000000013	positive	enamdisc	pluskal_enamine_5007_O19_id
LVJRWFMHGQOHKN-UHFFFAOYSA-N	LVJRWFMHGQOHKN	Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1	Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1	Z2872502481	['Z2872502481', '2-cyano-2,2-dimethyl-N-(5-methyl-1-phenyl-1H-1,2,4-triazol-3-yl)acetamide', 'Z2872502481', '2-cyano-2,2-dimethyl-N-(5-methyl-1-phenyl-1H-1,2,4-triazol-3-yl)acetamide', None]	269.12766	1.43867	positive	enamdisc	pluskal_enamine_5007_O19_id
KGGPAYYPOWCHBX-UHFFFAOYSA-N	KGGPAYYPOWCHBX	CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O	CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O	Z1267506412	['Z1267506412', 'N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide', 'Z1267506412', 'N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide', None]	349.197712	1.7762999999999998	positive	enamdisc	pluskal_enamine_5007_O19_id
QZPBXHQZHILIGT-UHFFFAOYSA-N	QZPBXHQZHILIGT	CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1	CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1	2-ethyl-N-{1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-2-yl}butanamide	['2-ethyl-N-{1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-2-yl}butanamide']	336.195011	3.184960000000002	positive	enamdisc	pluskal_enamine_5007_O19_id
UZTSMSJKYZHUAU-UHFFFAOYSA-N	UZTSMSJKYZHUAU	Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O	Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O	Z2473704709	['Z2473704709', 'N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetamide', 'Z2473704709', 'N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetamide', None]	291.133139	0.9797899999999996	both	enamdisc	pluskal_enamine_5007_O19_id
BIVLNUITACHSOG-UHFFFAOYSA-N	BIVLNUITACHSOG	O=C(CCn1cnc2c(ccs2)c1=O)N1CCC(CO)C1	O=C(CCn1cnc2c(ccs2)c1=O)N1CCC(CO)C1	Z1529863181	['Z1529863181', '3-{3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'Z1529863181', '3-{3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	307.099062	1.16037	positive	enamdisc	pluskal_enamine_5007_O20_id
VMQALDCRVHZTFA-UHFFFAOYSA-N	VMQALDCRVHZTFA	CN(CC1(O)CCC1)C(=O)c1c2nc[nH]c2cc(Br)c1	CN(CC1(O)CCC1)C(=O)c1c2nc[nH]c2cc(Br)c1	Z2003587381	['Z2003587381', '6-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methyl-1H-1,3-benzodiazole-4-carboxamide', 'Z2003587381', '6-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methyl-1H-1,3-benzodiazole-4-carboxamide', None]	337.042589	1.82927	both	enamdisc	pluskal_enamine_5007_O20_id
WVURKANUPLFKBG-UHFFFAOYSA-N	WVURKANUPLFKBG	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1	AKOS016053133	['AKOS016053133', 'Z398806932', '2-[(1,1-dioxo-1lambda6-thiolan-3-yl)formamido]-3-(1H-indol-3-yl)propanoic acid', 'AKOS016053133', '2-[(1,1-dioxo-1lambda6-thiolan-3-yl)formamido]-3-(1H-indol-3-yl)propanoic acid', None]	350.093643	0.2313699999999996	both	enamdisc	pluskal_enamine_5007_O20_id
MSVUXYVMTFGSGM-NWDGAFQWSA-N	MSVUXYVMTFGSGM	CCn1ncc(Cl)c1C(=O)NC1CCCC1Oc1c[nH]nc1	CCn1ncc(Cl)c1C(=O)N[C@H]1CCC[C@H]1Oc1c[nH]nc1	Z2766141680	['Z2766141680', '4-chloro-1-ethyl-N-[(1S,2R)-2-(1H-pyrazol-4-yloxy)cyclopentyl]-1H-pyrazole-5-carboxamide', 'Z2766141680', '4-chloro-1-ethyl-N-[(1S,2R)-2-(1H-pyrazol-4-yloxy)cyclopentyl]-1H-pyrazole-5-carboxamide', None]	323.114902	1.4922799999999998	positive	enamdisc	pluskal_enamine_5007_O20_id
HYRYBBARVDAYKH-UHFFFAOYSA-N	HYRYBBARVDAYKH	NC(=O)C1CCCN(c2ccc(C(=O)NC3CCN(CCc4ccccc4)CC3)cc2)C1	NC(=O)C1CCCN(c2ccc(C(=O)NC3CCN(CCc4ccccc4)CC3)cc2)C1	Z804852566	['Z804852566', '1-(4-{[1-(2-phenylethyl)piperidin-4-yl]carbamoyl}phenyl)piperidine-3-carboxamide', 'Z804852566', '1-(4-{[1-(2-phenylethyl)piperidin-4-yl]carbamoyl}phenyl)piperidine-3-carboxamide', None]	434.268176	2.3351700000000006	both	enamdisc	pluskal_enamine_5007_O20_id
OQFQSNZCUVEUSC-UHFFFAOYSA-N	OQFQSNZCUVEUSC	O=C(NCCc1cc2c(cc1)nccc2)N1CCCC1	O=C(NCCc1cc2c(cc1)nccc2)N1CCCC1	Z2898559327	['Z2898559327', 'N-[2-(quinolin-6-yl)ethyl]pyrrolidine-1-carboxamide', 'Z2898559327', 'N-[2-(quinolin-6-yl)ethyl]pyrrolidine-1-carboxamide', None]	269.152812	2.09957	positive	enamdisc	pluskal_enamine_5007_O20_id
DXCZRVPWXNQKRJ-UHFFFAOYSA-N	DXCZRVPWXNQKRJ	CC(C)CCc1noc(Cn2nnc(-c3ccc(Br)cc3)n2)n1	CC(C)CCc1noc(Cn2nnc(-c3ccc(Br)cc3)n2)n1	Z839433914	['Z839433914', '5-(4-bromophenyl)-2-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-2H-1,2,3,4-tetrazole', 'Z839433914', '5-(4-bromophenyl)-2-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-2H-1,2,3,4-tetrazole', None]	376.064721	2.6330600000000004	missing	enamdisc	pluskal_enamine_5007_O20_id
CGVXZCMLHJEXMO-UHFFFAOYSA-N	CGVXZCMLHJEXMO	Cc1c(NC(=O)NC(C)(CO)C2CCCCC2)ccnc1	Cc1c(NC(=O)NC(C)(CO)C2CCCCC2)ccnc1	Z1560517671	['Z1560517671', '1-(2-cyclohexyl-1-hydroxypropan-2-yl)-3-(3-methylpyridin-4-yl)urea', 'Z1560517671', '1-(2-cyclohexyl-1-hydroxypropan-2-yl)-3-(3-methylpyridin-4-yl)urea', None]	291.194677	2.4075000000000006	both	enamdisc	pluskal_enamine_5007_O20_id
YMWUEXWDJJFKDN-UHFFFAOYSA-N	YMWUEXWDJJFKDN	COc1ccc(C(NC(=O)c2cn(-c3ccccc3)nn2)C(F)(F)F)cc1	COc1ccc(C(NC(=O)c2cn(-c3ccccc3)nn2)C(F)(F)F)cc1	Z1629059391	['Z1629059391', '1-phenyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide', 'Z1629059391', '1-phenyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide', None]	376.11471	2.54746	positive	enamdisc	pluskal_enamine_5007_O21_id
SUIOGAIRFROYPT-UHFFFAOYSA-N	SUIOGAIRFROYPT	Nc1nc2ncnc(N(CC3CC3)CC3CC3)c2cc1	Nc1nc2ncnc(N(CC3CC3)CC3CC3)c2cc1	AKOS031061080	['AKOS031061080', 'Z1513516273', 'N4,N4-bis(cyclopropylmethyl)pyrido[2,3-d]pyrimidine-4,7-diamine', 'AKOS031061080', 'N4,N4-bis(cyclopropylmethyl)pyrido[2,3-d]pyrimidine-4,7-diamine', None]	269.164046	1.0437599999999991	positive	enamdisc	pluskal_enamine_5007_O21_id
LQSYXMNTULMDLX-UHFFFAOYSA-N	LQSYXMNTULMDLX	O=C(Nc1cnccc1)c1ccc(NC(=O)C2CC23CCNCC3)cc1	O=C(Nc1cnccc1)c1ccc(NC(=O)C2CC23CCNCC3)cc1	Z2464490385	['Z2464490385', 'N-{4-[(pyridin-3-yl)carbamoyl]phenyl}-6-azaspiro[2.5]octane-1-carboxamide', 'Z2464490385', 'N-{4-[(pyridin-3-yl)carbamoyl]phenyl}-6-azaspiro[2.5]octane-1-carboxamide', None]	350.174276	1.84617	both	enamdisc	pluskal_enamine_5007_O21_id
XCOVLCQRZXBGEQ-UHFFFAOYSA-N	XCOVLCQRZXBGEQ	CC(C)Oc1ncc(C(=O)NCC(C)N(C)C2CC2)cc1	CC(C)Oc1ncc(C(=O)NCC(C)N(C)C2CC2)cc1	Z1082095574	['Z1082095574', 'N-{2-[cyclopropyl(methyl)amino]propyl}-6-(propan-2-yloxy)pyridine-3-carboxamide', 'Z1082095574', 'N-{2-[cyclopropyl(methyl)amino]propyl}-6-(propan-2-yloxy)pyridine-3-carboxamide', None]	291.194677	1.56418	positive	enamdisc	pluskal_enamine_5007_O21_id
MYWIBBFKHMUACD-UHFFFAOYSA-N	MYWIBBFKHMUACD	CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1	CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1	Z1481919041	['Z1481919041', '2-fluoro-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide', '2-fluoro-5-methanesulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide', 'Z1481919041', '2-fluoro-5-methanesulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide', None]	436.10054	2.630230000000001	both	enamdisc	pluskal_enamine_5007_O21_id
SLRGLOVYAHGAAR-UHFFFAOYSA-N	SLRGLOVYAHGAAR	O=C(O)CC1CCCCN1S(=O)(=O)c1cc2c(cc1)CCC2	O=C(O)CC1CCCCN1S(=O)(=O)c1cc2c(cc1)CCC2	AKOS033911548	['AKOS033911548', 'Z728867232', '2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]acetic acid', '2-[1-(2,3-dihydro-1H-indene-5-sulfonyl)piperidin-2-yl]acetic acid', 'AKOS033911548', '2-[1-(2,3-dihydro-1H-indene-5-sulfonyl)piperidin-2-yl]acetic acid', None]	323.119129	1.9757700000000005	both	enamdisc	pluskal_enamine_5007_O21_id
VFNDISLAMVOENI-UHFFFAOYSA-N	VFNDISLAMVOENI	Cn1ncc2c(Nc3cccc(CC(F)(F)F)c3)ncnc21	Cn1ncc2c(Nc3cccc(CC(F)(F)F)c3)ncnc21	Z1272620191	['Z1272620191', '1-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine', '1-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Z1272620191', '1-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', None]	307.10448	1.96735	both	enamdisc	pluskal_enamine_5007_O21_id
OVJNBBQSYDDBDY-JTQLQIEISA-N	OVJNBBQSYDDBDY	Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)C(C)C2)c1	Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1	Z1601818370	['Z1601818370', '(2S)-1-methanesulfonyl-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]piperazine', 'Z1601818370', '(2S)-1-methanesulfonyl-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]piperazine', None]	337.076613	-0.3308999999999984	both	enamdisc	pluskal_enamine_5007_O21_id
TXECPLCHLCEYCJ-UHFFFAOYSA-N	TXECPLCHLCEYCJ	NS(=O)(=O)C1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1	NS(=O)(=O)C1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1	Z1522020844	"['Z1522020844'
 'N-cyclopropyl-4-(3-sulfamoylpyrrolidine-1-carbonyl)benzamide']"	337.109627	-0.0276199999999986	both	enamdisc	pluskal_enamine_5007_O22_id
AEXKXNVKAQMLHR-UHFFFAOYSA-N	AEXKXNVKAQMLHR	Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1	Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1	SCHEMBL7961398	['SCHEMBL7961398', 'AEXKXNVKAQMLHR-UHFFFAOYSA-N', 'Z1731271653', '2-methyl-4-[3-[5-(trifluoromethyl)pyridin-2-yl]oxypyrrolidin-1-yl]pyridine', '2-methyl-4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}pyrrolidin-1-yl)pyridine', 'SCHEMBL7961398', '2-methyl-4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}pyrrolidin-1-yl)pyridine', None]	323.124547	2.509080000000001	positive	enamdisc	pluskal_enamine_5007_O22_id
KEXPKYFHRKIRBD-UHFFFAOYSA-N	KEXPKYFHRKIRBD	CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1	CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1	Z2027668900	['Z2027668900', '2-(1-hydroxyethyl)-N-(4-methyloxan-4-yl)-1,3-thiazole-5-carboxamide', 'Z2027668900', '2-(1-hydroxyethyl)-N-(4-methyloxan-4-yl)-1,3-thiazole-5-carboxamide', None]	270.103813	1.38588	both	enamdisc	pluskal_enamine_5007_O22_id
IDHLRNHMRGOHEM-UHFFFAOYSA-N	IDHLRNHMRGOHEM	CNC(=O)c1cnc(NC(=O)C(C)c2ccc(C(F)(F)F)cc2)cc1	CNC(=O)c1cnc(NC(=O)C(C)c2ccc(C(F)(F)F)cc2)cc1	N-methyl-6-{2-[4-(trifluoromethyl)phenyl]propanamido}pyridine-3-carboxamide	['N-methyl-6-{2-[4-(trifluoromethyl)phenyl]propanamido}pyridine-3-carboxamide']	351.119461	2.6574600000000013	both	enamdisc	pluskal_enamine_5007_O22_id
HTEZJZYXBPBXAX-UHFFFAOYSA-N	HTEZJZYXBPBXAX	O=C(NCc1c(-n2ccnc2)nccc1)Nc1cccc(C(=O)NC2CC2)c1	O=C(NCc1c(-n2ccnc2)nccc1)Nc1cccc(C(=O)NC2CC2)c1	Z509950466	['Z509950466', 'N-cyclopropyl-3-[({[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}carbamoyl)amino]benzamide', 'Z509950466', 'N-cyclopropyl-3-[({[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}carbamoyl)amino]benzamide', None]	376.164774	1.80116	both	enamdisc	pluskal_enamine_5007_O22_id
SYTCBQFHEWVFPN-UHFFFAOYSA-N	SYTCBQFHEWVFPN	Cc1cnc2c(S(=O)(=O)N3CC(CO)C3)cccc2c1	Cc1cnc2c(S(=O)(=O)N3CC(CO)C3)cccc2c1	AKOS015335039	['AKOS015335039', 'Z1269752580', '{1-[(3-methylquinolin-8-yl)sulfonyl]azetidin-3-yl}methanol', 'AKOS015335039', '{1-[(3-methylquinolin-8-yl)sulfonyl]azetidin-3-yl}methanol', None]	292.088163	0.5648799999999998	missing	enamdisc	pluskal_enamine_5007_O22_id
IEEHJLUGLLABTH-UHFFFAOYSA-N	IEEHJLUGLLABTH	Cc1c(NS(C)(=O)=O)cc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1	Cc1c(NS(C)(=O)=O)cc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1	Z300760056	['Z300760056', 'N-(5-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl}-2-methylphenyl)methanesulfonamide', 'Z300760056', 'N-(5-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl}-2-methylphenyl)methanesulfonamide', None]	436.214427	1.0368900000000012	both	enamdisc	pluskal_enamine_5007_O22_id
WJPFMVDWJZUPGD-UHFFFAOYSA-N	WJPFMVDWJZUPGD	Cc1nc2ncnn2c(NCc2ccc(C(F)(F)F)cc2)c1	Cc1nc2ncnn2c(NCc2ccc(C(F)(F)F)cc2)c1	CHEMBL1784707	['CHEMBL1784707', '5-methyl-N-(4-(trifluoromethyl)benzyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'DSM193', 'WJPFMVDWJZUPGD-UHFFFAOYSA-N', 'BDBM50345433', 'Z165258914', '5-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', '5-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'CHEMBL1784707', '5-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', None]	307.10448	2.30467	both	enamdisc	pluskal_enamine_5007_O22_id
PWOBMFMAOYCHPP-UHFFFAOYSA-N	PWOBMFMAOYCHPP	CCC1NC(=O)N(C2CC(c3cc(Cl)ccc3)C2)C1=O	CCC1NC(=O)N(C2CC(c3cc(Cl)ccc3)C2)C1=O	Z2086665468	['Z2086665468', '5-ethyl-3-[(1r,3r)-3-(3-chlorophenyl)cyclobutyl]imidazolidine-2,4-dione', 'Z2086665468', '5-ethyl-3-[(1r,3r)-3-(3-chlorophenyl)cyclobutyl]imidazolidine-2,4-dione', None]	292.097855	2.861690000000001	missing	enamdisc	pluskal_enamine_5007_P3_id
RTFBZKHASSQNJX-UHFFFAOYSA-N	RTFBZKHASSQNJX	CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1	CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1	3-acetyl-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide	['3-acetyl-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide']	438.172562	2.3539600000000007	both	enamdisc	pluskal_enamine_5007_P3_id
GVTMIKNOZUWINM-UHFFFAOYSA-N	GVTMIKNOZUWINM	Cc1cc(C(=O)NC2(C)CCCc3ccccc32)no1	Cc1cc(C(=O)NC2(C)CCCc3ccccc32)no1	Z997451700	['Z997451700', '5-methyl-N-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)-1,2-oxazole-3-carboxamide', '5-methyl-N-(1-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide', 'Z997451700', '5-methyl-N-(1-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide', None]	270.136828	2.745680000000001	positive	enamdisc	pluskal_enamine_5007_P3_id
MNPAECQRNFBMAW-UHFFFAOYSA-N	MNPAECQRNFBMAW	O=C(NCc1cc(C(F)(F)F)ccc1)c1c(C2C3CNC2C3)ocn1	O=C(NCc1cc(C(F)(F)F)ccc1)c1c(C2C3CNC2C3)ocn1	Z3414230854	['Z3414230854', '5-{2-azabicyclo[2.1.1]hexan-5-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}-1,3-oxazole-4-carboxamide', 'Z3414230854', '5-{2-azabicyclo[2.1.1]hexan-5-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}-1,3-oxazole-4-carboxamide', None]	351.119461	2.4798600000000004	positive	enamdisc	pluskal_enamine_5007_P3_id
WHFSMGVKAAGBNX-KGLIPLIRSA-N	WHFSMGVKAAGBNX	O=C(NS(=O)(=O)Cc1ccccn1)C1CC1C1CCNCC1	O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1	rac-(1R,2S)-2-(piperidin-4-yl)-N-[(pyridin-2-yl)methanesulfonyl]cyclopropane-1-carboxamide	['rac-(1R,2S)-2-(piperidin-4-yl)-N-[(pyridin-2-yl)methanesulfonyl]cyclopropane-1-carboxamide']	323.130363	0.6085899999999993	both	enamdisc	pluskal_enamine_5007_P3_id
KBJIZUOJNKGJHA-UHFFFAOYSA-N	KBJIZUOJNKGJHA	Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1	Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1	Z133805800	['Z133805800', 'N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide', 'Z133805800', 'N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide', None]	337.126026	2.2572	positive	enamdisc	pluskal_enamine_5007_P3_id
OWAPCCDDANRODJ-UHFFFAOYSA-N	OWAPCCDDANRODJ	O=C(CCn1ccnn1)Nc1c2cnccc2c(Oc2ccc(F)cc2)cc1	O=C(CCn1ccnn1)Nc1c2cnccc2c(Oc2ccc(F)cc2)cc1	N-[5-(4-fluorophenoxy)isoquinolin-8-yl]-3-(1H-1,2,3-triazol-1-yl)propanamide	['N-[5-(4-fluorophenoxy)isoquinolin-8-yl]-3-(1H-1,2,3-triazol-1-yl)propanamide']	377.128803	2.05265	both	enamdisc	pluskal_enamine_5007_P3_id
NHIDLDZYTWJHHD-UHFFFAOYSA-N	NHIDLDZYTWJHHD	CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1	CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1	N-(4,4-difluorocyclohexyl)-1-(propan-2-yl)-1H-pyrazole-4-sulfonamide	['N-(4,4-difluorocyclohexyl)-1-(propan-2-yl)-1H-pyrazole-4-sulfonamide']	307.116604	2.2121900000000005	negative	enamdisc	pluskal_enamine_5007_P3_id
NZPRZJOZNDPJSN-UHFFFAOYSA-N	NZPRZJOZNDPJSN	O=C(c1c2cccnn2nc1)N1CCC2(CCC2)CC1	O=C(c1c2cccnn2nc1)N1CCC2(CCC2)CC1	Z2092526300	['Z2092526300', '7-{pyrazolo[1,5-b]pyridazine-3-carbonyl}-7-azaspiro[3.5]nonane', 'Z2092526300', '7-{pyrazolo[1,5-b]pyridazine-3-carbonyl}-7-azaspiro[3.5]nonane', None]	270.148061	1.86668	positive	enamdisc	pluskal_enamine_5007_P4_id
SWGREABJKDLDLO-UHFFFAOYSA-N	SWGREABJKDLDLO	Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1	Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1	Z3603665596	['Z3603665596', '3-[2-(3-methylpyridin-4-yl)ethyl]-1-(3-{2H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}phenyl)urea', 'Z3603665596', '3-[2-(3-methylpyridin-4-yl)ethyl]-1-(3-{2H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}phenyl)urea', None]	377.185175	2.23755	both	enamdisc	pluskal_enamine_5007_P4_id
YKAMSDKEUKLIBC-UHFFFAOYSA-N	YKAMSDKEUKLIBC	NC(=O)COc1ccc(C(=O)NCc2cc(-n3ccnc3)ncc2)cc1	NC(=O)COc1ccc(C(=O)NCc2cc(-n3ccnc3)ncc2)cc1	AKOS034656896	['AKOS034656896', 'Z887146224', '4-(2-amino-2-oxoethoxy)-N-[(2-imidazol-1-ylpyridin-4-yl)methyl]benzamide', '4-(carbamoylmethoxy)-N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}benzamide', 'AKOS034656896', '4-(carbamoylmethoxy)-N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}benzamide', None]	351.133139	0.2995600000000009	both	enamdisc	pluskal_enamine_5007_P4_id
BZACUCQUFHYPOS-UHFFFAOYSA-N	BZACUCQUFHYPOS	COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1	COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1	Z1472842883	['Z1472842883', '2,6-dimethoxy-N-(5-methyl-1-phenyl-1H-pyrazol-4-yl)benzamide', 'Z1472842883', '2,6-dimethoxy-N-(5-methyl-1-phenyl-1H-pyrazol-4-yl)benzamide', None]	337.142641	1.8453600000000003	positive	enamdisc	pluskal_enamine_5007_P4_id
ZDWSDTBUTLHVHZ-UHFFFAOYSA-N	ZDWSDTBUTLHVHZ	O=C(Nc1c2ncccc2ccc1)c1c2CCCCn2nc1	O=C(Nc1c2ncccc2ccc1)c1c2CCCCn2nc1	AKOS033379031	['AKOS033379031', 'Z1494854451', 'N-(quinolin-8-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', 'AKOS033379031', 'N-(quinolin-8-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', None]	292.132411	2.10145	positive	enamdisc	pluskal_enamine_5007_P4_id
JVSWPACYCDLFOY-UHFFFAOYSA-N	JVSWPACYCDLFOY	CC(C(=O)N1CC(=O)Nc2c1ccc(C(F)(F)F)c2)N1CCCC2(CCN(C)CC2)C1	CC(C(=O)N1CC(=O)Nc2c1ccc(C(F)(F)F)c2)N1CCCC2(CCN(C)CC2)C1	Z1989901989	['Z1989901989', '4-(2-{9-methyl-2,9-diazaspiro[5.5]undecan-2-yl}propanoyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one', 'Z1989901989', '4-(2-{9-methyl-2,9-diazaspiro[5.5]undecan-2-yl}propanoyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one', None]	438.224261	2.370870000000001	both	enamdisc	pluskal_enamine_5007_P4_id
MNYDRFDSHFLGAY-UHFFFAOYSA-N	MNYDRFDSHFLGAY	Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1	Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1	Z432587124	['Z432587124', 'N-cycloheptyl-2-(3,4-dimethylbenzenesulfonyl)acetamide', 'Z432587124', 'N-cycloheptyl-2-(3,4-dimethylbenzenesulfonyl)acetamide', None]	323.155515	2.698710000000001	positive	enamdisc	pluskal_enamine_5007_P4_id
OLENIHDOLWPGFD-UHFFFAOYSA-N	OLENIHDOLWPGFD	CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N	CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N	Z757299946	"['Z757299946', '2-(2-cyanophenyl)-N-[3-(methylamino)-3-oxopropyl]benzamide', ""3-({2'-cyano-[1,1'-biphenyl]-2-yl}formamido)-N-methylpropanamide"", 'Z757299946', ""3-({2'-cyano-[1,1'-biphenyl]-2-yl}formamido)-N-methylpropanamide"", None]"	307.132077	1.6017399999999995	both	enamdisc	pluskal_enamine_5007_P4_id
QKPZTMVBGRXUER-UHFFFAOYSA-N	QKPZTMVBGRXUER	NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1	NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1	Z1040776096	['Z1040776096', 'N4-{[1-(4-chlorophenyl)cyclobutyl]methyl}morpholine-2,4-dicarboxamide', 'Z1040776096', 'N4-{[1-(4-chlorophenyl)cyclobutyl]methyl}morpholine-2,4-dicarboxamide', None]	351.134969	1.6026900000000004	both	enamdisc	pluskal_enamine_5007_P5_id
MDSAJJUAIVTEFE-UHFFFAOYSA-N	MDSAJJUAIVTEFE	Cc1csc(C(C)NC(=O)Cc2c(C)n(C)nc2C)n1	Cc1csc(C(C)NC(=O)Cc2c(C)n(C)nc2C)n1	Z1079860026	['Z1079860026', 'N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide', 'Z1079860026', 'N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide', None]	292.135782	1.94821	positive	enamdisc	pluskal_enamine_5007_P5_id
LQCHUNFJISJDRV-UHFFFAOYSA-N	LQCHUNFJISJDRV	CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O	CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O	AKOS008422621	['AKOS008422621', 'Z26734598', '2-propan-2-yl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phthalazin-1-one', '2-(propan-2-yl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one', 'AKOS008422621', '2-(propan-2-yl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one', None]	377.185175	2.370950000000001	positive	enamdisc	pluskal_enamine_5007_P5_id
BKCBUNWYWQXBGW-UHFFFAOYSA-N	BKCBUNWYWQXBGW	CC1(C)CN(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccccc1	CC1(C)CN(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccccc1	Z813221810	['Z813221810', 'N-(3-carbamoylphenyl)-3,3-dimethyl-2-phenylazetidine-1-carboxamide', 'Z813221810', 'N-(3-carbamoylphenyl)-3,3-dimethyl-2-phenylazetidine-1-carboxamide', None]	323.163377	2.910470000000001	both	enamdisc	pluskal_enamine_5007_P5_id
NVKFQOUUMZMYOC-ZANVPECISA-N	NVKFQOUUMZMYOC	CC1CC(NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2c(scc2)S1(=O)=O	C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2c(scc2)S1(=O)=O	Z2184998856	['Z2184998856', '4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(2S,4S)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-4-yl]benzamide', 'Z2184998856', '4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(2S,4S)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-4-yl]benzamide', None]	439.047204	3.120540000000001	both	enamdisc	pluskal_enamine_5007_P5_id
RPZQCODYNVNJRS-UHFFFAOYSA-N	RPZQCODYNVNJRS	Cc1c(NC(=O)c2cnc(N)cn2)c(C(C)C)ccc1	Cc1c(NC(=O)c2cnc(N)cn2)c(C(C)C)ccc1	Z2447348297	['Z2447348297', '5-amino-N-[2-methyl-6-(propan-2-yl)phenyl]pyrazine-2-carboxamide', 'Z2447348297', '5-amino-N-[2-methyl-6-(propan-2-yl)phenyl]pyrazine-2-carboxamide', None]	270.148061	1.81757	both	enamdisc	pluskal_enamine_5007_P5_id
NDFPIXLHWCFBPR-UHFFFAOYSA-N	NDFPIXLHWCFBPR	CS(=O)(=O)NCC1CCCCN1C(=O)N1CCc2ccccc21	CS(=O)(=O)NCC1CCCCN1C(=O)N1CCc2ccccc21	Z409869274	['Z409869274', 'N-{[1-(2,3-dihydro-1H-indole-1-carbonyl)piperidin-2-yl]methyl}methanesulfonamide', 'Z409869274', 'N-{[1-(2,3-dihydro-1H-indole-1-carbonyl)piperidin-2-yl]methyl}methanesulfonamide', None]	337.146013	1.1374800000000005	both	enamdisc	pluskal_enamine_5007_P5_id
LINHAEOZQMWVPG-UHFFFAOYSA-N	LINHAEOZQMWVPG	O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1	O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1	Z1407996780	['Z1407996780', '2-benzyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidine', 'Z1407996780', '2-benzyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidine', None]	307.14331	1.6479699999999995	positive	enamdisc	pluskal_enamine_5007_P5_id
OGBYIGAHKJYXJT-UHFFFAOYSA-N	OGBYIGAHKJYXJT	Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1	Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1	1-(4-methylbenzoyl)-N-(pyridin-4-yl)piperidine-3-carboxamide	['1-(4-methylbenzoyl)-N-(pyridin-4-yl)piperidine-3-carboxamide']	323.163377	2.3908900000000006	both	enamdisc	pluskal_enamine_5007_P6_id
RFUJCKNPTUPBCF-UHFFFAOYSA-N	RFUJCKNPTUPBCF	Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1	Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1	Z512981932	['Z512981932', 'N-(5-methylpyridin-2-yl)-1-(1-phenylcyclobutanecarbonyl)piperidine-3-carboxamide', 'Z512981932', 'N-(5-methylpyridin-2-yl)-1-(1-phenylcyclobutanecarbonyl)piperidine-3-carboxamide', None]	377.210327	3.198990000000002	positive	enamdisc	pluskal_enamine_5007_P6_id
DTTVKSNSASILGG-UHFFFAOYSA-N	DTTVKSNSASILGG	CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1	CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1	Z646418890	['Z646418890', 'N-methyl-N-[(naphthalen-1-yl)methyl]-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', 'Z646418890', 'N-methyl-N-[(naphthalen-1-yl)methyl]-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', None]	307.168462	3.3659500000000016	positive	enamdisc	pluskal_enamine_5007_P6_id
PCPKPDLVNQIQST-UHFFFAOYSA-N	PCPKPDLVNQIQST	COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1	COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1	Z1510139235	['Z1510139235', '2-(7-methoxynaphthalen-1-yl)-1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethan-1-one', 'Z1510139235', '2-(7-methoxynaphthalen-1-yl)-1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethan-1-one', None]	351.158292	2.527450000000001	positive	enamdisc	pluskal_enamine_5007_P6_id
YLCVEWSQSBCIHW-UHFFFAOYSA-N	YLCVEWSQSBCIHW	Cc1ncc(C(=O)Oc2ccc(-c3nn(C)cn3)cc2)c(C(C)C)n1	Cc1ncc(C(=O)Oc2ccc(-c3nn(C)cn3)cc2)c(C(C)C)n1	Z1816835873	['Z1816835873', '4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl 2-methyl-4-(propan-2-yl)pyrimidine-5-carboxylate', 'Z1816835873', '4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl 2-methyl-4-(propan-2-yl)pyrimidine-5-carboxylate', None]	337.153875	1.91656	positive	enamdisc	pluskal_enamine_5007_P6_id
PEHOYZJVQUAKHR-UHFFFAOYSA-N	PEHOYZJVQUAKHR	Cc1nsc(NC(=O)N2CC3CCCC32)c1Cl	Cc1nsc(NC(=O)N2CC3CCCC32)c1Cl	N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-azabicyclo[3.2.0]heptane-6-carboxamide	['N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-azabicyclo[3.2.0]heptane-6-carboxamide']	271.054611	2.6858000000000013	positive	enamdisc	pluskal_enamine_5007_P6_id
BTLIJZMGRBJPKW-UHFFFAOYSA-N	BTLIJZMGRBJPKW	CC1CC(NC(=O)NCc2cc(C(=O)O)ccc2)C(C)O1	CC1CC(NC(=O)NCc2cc(C(=O)O)ccc2)C(C)O1	Z2798439345	['Z2798439345', '3-[[(2,5-Dimethyloxolan-3-yl)carbamoylamino]methyl]benzoic acid', '3-({[(2,5-dimethyloxolan-3-yl)carbamoyl]amino}methyl)benzoic acid', 'Z2798439345', '3-({[(2,5-dimethyloxolan-3-yl)carbamoyl]amino}methyl)benzoic acid', None]	292.142307	1.6404799999999995	both	enamdisc	pluskal_enamine_5007_P6_id
IWGWECXGDOTYKX-UHFFFAOYSA-N	IWGWECXGDOTYKX	CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1cc(F)c(Br)cc1	CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1cc(F)c(Br)cc1	Z1998081944	['Z1998081944', '1-(4-bromo-3-fluorobenzoyl)-N-(4-methyl-2-oxopiperidin-3-yl)piperidine-2-carboxamide', 'Z1998081944', '1-(4-bromo-3-fluorobenzoyl)-N-(4-methyl-2-oxopiperidin-3-yl)piperidine-2-carboxamide', None]	439.090682	2.16899	both	enamdisc	pluskal_enamine_5007_P6_id
YICUOKNGFUIEBW-UHFFFAOYSA-N	YICUOKNGFUIEBW	O=C(CCc1nc(C2CCCC2)no1)N1CCOCC1CCO	O=C(CCc1nc(C2CCCC2)no1)N1CCOCC1CCO	AKOS033432205	['AKOS033432205', 'Z1566522467', '3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-1-[3-(2-hydroxyethyl)morpholin-4-yl]propan-1-one', 'AKOS033432205', '3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-1-[3-(2-hydroxyethyl)morpholin-4-yl]propan-1-one', None]	323.184506	1.16018	positive	enamdisc	pluskal_enamine_5007_P7_id
UPSILMPAIUOUNY-UHFFFAOYSA-N	UPSILMPAIUOUNY	CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1	CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1	AKOS033407337	['AKOS033407337', 'Z1535677860', '2-(3-fluorophenoxy)-1-{4-[4-(propan-2-yl)piperazin-1-yl]piperidin-1-yl}propan-1-one', 'AKOS033407337', '2-(3-fluorophenoxy)-1-{4-[4-(propan-2-yl)piperazin-1-yl]piperidin-1-yl}propan-1-one', None]	377.247855	2.14759	positive	enamdisc	pluskal_enamine_5007_P7_id
KHLPHTCKPLQRIZ-UHFFFAOYSA-N	KHLPHTCKPLQRIZ	COc1nccc(C(=O)NCC(C)(C)N2CCN(C)CC2)n1	COc1nccc(C(=O)NCC(C)(C)N2CCN(C)CC2)n1	Z2954082008	['Z2954082008', '2-methoxy-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide', 'Z2954082008', '2-methoxy-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide', None]	307.200825	-0.2761199999999977	positive	enamdisc	pluskal_enamine_5007_P7_id
RSEAXWSPQRAICS-UHFFFAOYSA-N	RSEAXWSPQRAICS	CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cnccc2)cc1	CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cnccc2)cc1	Z1984150631	['Z1984150631', '3-methyl-6-oxo-N-{1-[4-(pyridin-3-yl)phenyl]ethyl}piperidine-3-carboxamide', 'Z1984150631', '3-methyl-6-oxo-N-{1-[4-(pyridin-3-yl)phenyl]ethyl}piperidine-3-carboxamide', None]	337.179027	2.40737	both	enamdisc	pluskal_enamine_5007_P7_id
KWDRJJGXJWPTME-HZPDHXFCSA-N	KWDRJJGXJWPTME	Cn1c(=O)oc2c1cc(CNC(=O)NCC1CC1c1ccccc1)cc2	Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2	Z2699921681	['Z2699921681', '1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)methyl]-3-{[(1S,2S)-2-phenylcyclopropyl]methyl}urea', 'Z2699921681', '1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)methyl]-3-{[(1S,2S)-2-phenylcyclopropyl]methyl}urea', None]	351.158292	3.0964500000000017	both	enamdisc	pluskal_enamine_5007_P7_id
ZRDWYOWPMRXTPP-UHFFFAOYSA-N	ZRDWYOWPMRXTPP	CCOc1c(CNC(=O)N2CCNC(=O)C2C)cccn1	CCOc1c(CNC(=O)N2CCNC(=O)C2C)cccn1	Z1143631124	['Z1143631124', 'N-[(2-ethoxypyridin-3-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide', 'Z1143631124', 'N-[(2-ethoxypyridin-3-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide', None]	292.153541	-0.0069199999999993	positive	enamdisc	pluskal_enamine_5007_P7_id
IFIDBGOEIPJQOL-UHFFFAOYSA-N	IFIDBGOEIPJQOL	O=C(O)c1c(O)ccc(NC(=O)C2CC(F)(F)C2)c1	O=C(O)c1c(O)ccc(NC(=O)C2CC(F)(F)C2)c1	AKOS034026604	['AKOS034026604', 'Z2777617054', '5-(3,3-difluorocyclobutaneamido)-2-hydroxybenzoic acid', 'AKOS034026604', '5-(3,3-difluorocyclobutaneamido)-2-hydroxybenzoic acid', None]	271.065614	1.17647	negative	enamdisc	pluskal_enamine_5007_P7_id
KYFCYJDORDKETJ-UHFFFAOYSA-N	KYFCYJDORDKETJ	Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1	Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1	Z1479532400	['Z1479532400', '3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-{2-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl}propan-1-one', 'Z1479532400', '3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-{2-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-1-yl}propan-1-one', None]	441.186398	3.8263700000000025	both	enamdisc	pluskal_enamine_5007_P7_id
DBTYJSCOHIUMHW-UHFFFAOYSA-N	DBTYJSCOHIUMHW	Cc1ccc(Cn2cc(CN3CCN(c4ccccc4)CC3)nn2)o1	Cc1ccc(Cn2cc(CN3CCN(c4ccccc4)CC3)nn2)o1	1-({1-[(5-methylfuran-2-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-4-phenylpiperazine	['1-({1-[(5-methylfuran-2-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-4-phenylpiperazine']	337.19026	2.00528	positive	enamdisc	pluskal_enamine_5007_P8_id
KYDCWZOKYNOKMN-UHFFFAOYSA-N	KYDCWZOKYNOKMN	CC(C)(C)C(=O)NCc1cc(OC2CCOCC2)ncc1	CC(C)(C)C(=O)NCc1cc(OC2CCOCC2)ncc1	Z1193104824	['Z1193104824', '2,2-dimethyl-N-{[2-(oxan-4-yloxy)pyridin-4-yl]methyl}propanamide', 'Z1193104824', '2,2-dimethyl-N-{[2-(oxan-4-yloxy)pyridin-4-yl]methyl}propanamide', None]	292.178693	1.7845799999999998	positive	enamdisc	pluskal_enamine_5007_P8_id
XOLVCKPDEDEQQP-UHFFFAOYSA-N	XOLVCKPDEDEQQP	OC(COc1ccccc1)CN1CCN(c2nc(-c3cnccc3)nc3ccccc23)CC1	OC(COc1ccccc1)CN1CCN(c2nc(-c3cnccc3)nc3ccccc23)CC1	Z1148784669	['Z1148784669', '1-Phenoxy-3-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]propan-2-ol', '1-phenoxy-3-{4-[2-(pyridin-3-yl)quinazolin-4-yl]piperazin-1-yl}propan-2-ol', 'Z1148784669', '1-phenoxy-3-{4-[2-(pyridin-3-yl)quinazolin-4-yl]piperazin-1-yl}propan-2-ol', None]	441.216475	1.6022399999999997	both	enamdisc	pluskal_enamine_5007_P8_id
OCGPJPSXUYIHOK-UHFFFAOYSA-N	OCGPJPSXUYIHOK	Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1	Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1	Z1589676748	['Z1589676748', '4-hydroxy-N-(4-methylthiophen-3-yl)-4-(trifluoromethyl)piperidine-1-carboxamide', 'Z1589676748', '4-hydroxy-N-(4-methylthiophen-3-yl)-4-(trifluoromethyl)piperidine-1-carboxamide', None]	308.080633	2.542300000000001	both	enamdisc	pluskal_enamine_5007_P8_id
ICIBDQKEXNUPQT-UHFFFAOYSA-N	ICIBDQKEXNUPQT	COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br	COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br	Z2442927985	['Z2442927985', '4-bromo-2,5-dimethoxy-N-(piperidin-3-yl)benzene-1-sulfonamide', 'Z2442927985', '4-bromo-2,5-dimethoxy-N-(piperidin-3-yl)benzene-1-sulfonamide', None]	378.02489	0.4637700000000005	positive	enamdisc	pluskal_enamine_5007_P8_id
WVOCWXLOYAPORM-UHFFFAOYSA-N	WVOCWXLOYAPORM	Cc1c(CN2CCc3c(cccc3C(=O)O)C2)occ1	Cc1c(CN2CCc3c(cccc3C(=O)O)C2)occ1	Z1706104493	['Z1706104493', '2-[(3-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid', 'Z1706104493', '2-[(3-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid', None]	271.120843	2.570970000000001	both	enamdisc	pluskal_enamine_5007_P8_id
NPXRKWPIQWHNLW-UHFFFAOYSA-N	NPXRKWPIQWHNLW	OCCN(CCc1nc2c(ccc(Br)c2)o1)C1CC1	OCCN(CCc1nc2c(ccc(Br)c2)o1)C1CC1	Z3809674933	['Z3809674933', '2-{[2-(5-bromo-1,3-benzoxazol-2-yl)ethyl](cyclopropyl)amino}ethan-1-ol', 'Z3809674933', '2-{[2-(5-bromo-1,3-benzoxazol-2-yl)ethyl](cyclopropyl)amino}ethan-1-ol', None]	324.04734	2.10637	positive	enamdisc	pluskal_enamine_5007_P8_id
ZAEICNCEYSXUNK-UHFFFAOYSA-N	ZAEICNCEYSXUNK	O=C(C1CC1)N1CCCC(c2nc(Cc3cc4c(cc3)[nH]nc4)no2)C1	O=C(C1CC1)N1CCCC(c2nc(Cc3cc4c(cc3)[nH]nc4)no2)C1	Z2001059108	['Z2001059108', '5-{[5-(1-cyclopropanecarbonylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indazole', 'Z2001059108', '5-{[5-(1-cyclopropanecarbonylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indazole', None]	351.169525	2.06015	positive	enamdisc	pluskal_enamine_5007_P8_id
KBMLPSHXHJZJHD-UHFFFAOYSA-N	KBMLPSHXHJZJHD	CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1	CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1	4-ethyl-6-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylpyrimidine	['4-ethyl-6-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylpyrimidine']	271.179696	1.90978	both	enamdisc	pluskal_enamine_5007_P9_id
JDSWQQOPVNCQQH-UHFFFAOYSA-N	JDSWQQOPVNCQQH	Cc1cnc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)o1	Cc1cnc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)o1	Z1263980403	['Z1263980403', '6-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', 'Z1263980403', '6-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', None]	308.102174	1.4939599999999995	positive	enamdisc	pluskal_enamine_5007_P9_id
YYOAMPYRNKDVMJ-UHFFFAOYSA-N	YYOAMPYRNKDVMJ	O=C1CC2(CCN(C(=O)C3COc4c3cc(Br)cc4)CC2)CN1	O=C1CC2(CCN(C(=O)C3COc4c3cc(Br)cc4)CC2)CN1	Z1528850879	['Z1528850879', '8-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one', 'Z1528850879', '8-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one', None]	378.057905	1.53668	positive	enamdisc	pluskal_enamine_5007_P9_id
UNZVMUFMYNIQFQ-UHFFFAOYSA-N	UNZVMUFMYNIQFQ	c1ccc(CNc2c3c(-c4cccs4)csc3ncn2)nc1	c1ccc(CNc2c3c(-c4cccs4)csc3ncn2)nc1	697241-63-7	"['697241-63-7'
 'N-(pyridin-2-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine'
 'MLS000707366' 'SMR000288831'
 'N-[(pyridin-2-yl)methyl]-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-amine'
 'N-(pyridin-2-ylmethyl)-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-amine'
 'cid_944383' 'CHEMBL1388113' 'BDBM54329' 'DTXSID101333766' 'HMS2747F15'
 'NSC766296' 'AKOS000561951' 'NSC-766296' 'MLS-0279475.0001' 'Z57244494'
 'F1616-0094'
 '2-pyridylmethyl-[5-(2-thienyl)thieno[2,3-d]pyrimidin-4-yl]amine'
 'N-(2-pyridinylmethyl)-5-thiophen-2-yl-4-thieno[2,3-d]pyrimidinamine'
 'N-(pyridin-2-ylmethyl)-5-thiophen-2-yl-thieno[2,3-d]pyrimidin-4-amine'
 'N-(2-PYRIDYLMETHYL)-N-[5-(2-THIENYL)THIENO[2,3-D]PYRIMIDIN-4-YL]AMINE']"	324.050338	3.1831400000000016	positive	enamdisc	pluskal_enamine_5007_P9_id
MFNIMSADCRPXPP-UHFFFAOYSA-N	MFNIMSADCRPXPP	CN(C)CCCNC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1	CN(C)CCCNC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1	Z422564170	['Z422564170', '1-(2-chlorobenzoyl)-N-[3-(dimethylamino)propyl]-4-piperidinecarboxamide', '1-(2-chlorobenzoyl)-N-[3-(dimethylamino)propyl]piperidine-4-carboxamide', 'Z422564170', '1-(2-chlorobenzoyl)-N-[3-(dimethylamino)propyl]piperidine-4-carboxamide', None]	351.171355	2.2053900000000004	positive	enamdisc	pluskal_enamine_5007_P9_id
GGSNNLWPJFIOQU-UHFFFAOYSA-N	GGSNNLWPJFIOQU	CN(CC1CCCCC1O)c1nn2c(-c3ccccc3)nnc2cc1	CN(CC1CCCCC1O)c1nn2c(-c3ccccc3)nnc2cc1	Z1615207859	['Z1615207859', '2-{[methyl({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl})amino]methyl}cyclohexan-1-ol', 'Z1615207859', '2-{[methyl({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl})amino]methyl}cyclohexan-1-ol', None]	337.19026	1.80376	both	enamdisc	pluskal_enamine_5007_P9_id
LBLLSUYANABGTR-UHFFFAOYSA-N	LBLLSUYANABGTR	CC1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N(Cc2nn(-c3ccccc3F)cc2)C1=O	CC1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N(Cc2nn(-c3ccccc3F)cc2)C1=O	Z1778696287	['Z1778696287', '3-{[1-(2-fluorophenyl)-1H-pyrazol-3-yl]methyl}-5-(4-methanesulfonylphenyl)-5-methylimidazolidine-2,4-dione', 'Z1778696287', '3-{[1-(2-fluorophenyl)-1H-pyrazol-3-yl]methyl}-5-(4-methanesulfonylphenyl)-5-methylimidazolidine-2,4-dione', None]	442.111104	1.97466	negative	enamdisc	pluskal_enamine_5007_P9_id
HUNLCRKWRKTJHM-UHFFFAOYSA-N	HUNLCRKWRKTJHM	CCc1nn(C)cc1CNc1cc(C(=O)O)c(Cl)cc1	CCc1nn(C)cc1CNc1cc(C(=O)O)c(Cl)cc1	2-chloro-5-{[(3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]amino}benzoic acid	['2-chloro-5-{[(3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]amino}benzoic acid']	293.093104	2.40146	both	enamdisc	pluskal_enamine_5007_P9_id
JBIJLYXGTDQWFK-UHFFFAOYSA-N	JBIJLYXGTDQWFK	CCC1(O)CN(C(=O)c2cn(-c3c(F)c(Cl)ccc3)nn2)C1	CCC1(O)CN(C(=O)c2cn(-c3c(F)c(Cl)ccc3)nn2)C1	Z2027309386	['Z2027309386', '1-[1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carbonyl]-3-ethylazetidin-3-ol', 'Z2027309386', '1-[1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carbonyl]-3-ethylazetidin-3-ol', None]	324.078932	1.41198	positive	enamdisc	pluskal_enamine_5007_P10_id
YYGLMWNCZXVMEN-UHFFFAOYSA-N	YYGLMWNCZXVMEN	CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1	CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1	Z2996161705	['Z2996161705', '1-cyclobutyl-N-methyl-N-(pyrazin-2-yl)-1H-pyrazole-4-sulfonamide', 'Z2996161705', '1-cyclobutyl-N-methyl-N-(pyrazin-2-yl)-1H-pyrazole-4-sulfonamide', None]	293.094646	0.73458	positive	enamdisc	pluskal_enamine_5007_P10_id
QTZMUDCJIYCYJS-UHFFFAOYSA-N	QTZMUDCJIYCYJS	CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1	CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1	AKOS026130091	['AKOS026130091', 'Z1603439766', '4-{[4-(2-methylcyclopent-1-ene-1-carbonyl)piperazin-1-yl]sulfonyl}benzoic acid', 'AKOS026130091', '4-{[4-(2-methylcyclopent-1-ene-1-carbonyl)piperazin-1-yl]sulfonyl}benzoic acid', None]	378.124943	1.5553799999999998	both	enamdisc	pluskal_enamine_5007_P10_id
RVSDMUZRRIJFFT-UHFFFAOYSA-N	RVSDMUZRRIJFFT	Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1	Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1	Z447635360	['Z447635360', '4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide', 'Z447635360', '4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide', None]	337.193631	1.2634999999999994	positive	enamdisc	pluskal_enamine_5007_P10_id
RQYMHUXJWQXARH-UHFFFAOYSA-N	RQYMHUXJWQXARH	Cc1cnc(NC(=O)C2CCCN(c3c4cnn(C)c4ncn3)C2)cc1	Cc1cnc(NC(=O)C2CCCN(c3c4cnn(C)c4ncn3)C2)cc1	AKOS034504220	['AKOS034504220', 'Z646252528', '1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N-(5-methylpyridin-2-yl)piperidine-3-carboxamide', '1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N-(5-methylpyridin-2-yl)piperidine-3-carboxamide', 'AKOS034504220', '1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N-(5-methylpyridin-2-yl)piperidine-3-carboxamide', None]	351.180758	0.6774699999999998	positive	enamdisc	pluskal_enamine_5007_P10_id
NDGCOHQRAYTDOY-UHFFFAOYSA-N	NDGCOHQRAYTDOY	CCOc1c(CNC(=O)N2CCC(CC(=O)NC3CCCC3)CC2)cc2OC(C)Cc2c1	CCOc1c(CNC(=O)N2CCC(CC(=O)NC3CCCC3)CC2)cc2OC(C)Cc2c1	Z819813072	['Z819813072', '4-[(cyclopentylcarbamoyl)methyl]-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperidine-1-carboxamide', 'Z819813072', '4-[(cyclopentylcarbamoyl)methyl]-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperidine-1-carboxamide', None]	443.278407	2.7449600000000007	both	enamdisc	pluskal_enamine_5007_P10_id
QRVAABUOQNSSAE-UHFFFAOYSA-N	QRVAABUOQNSSAE	O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O	O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O	ASN 06217322	['ASN 06217322', 'SCHEMBL6206331', 'QRVAABUOQNSSAE-UHFFFAOYSA-N', 'HMS1684G15', 'AKOS000771262', 'N-tetrahydrofurfuryl 4-oxo-1,4-dihydro-quinoline-3-carboxamide', '4-oxo-N-[(oxolan-2-yl)methyl]-1,4-dihydroquinoline-3-carboxamide', 'ASN 06217322', '4-oxo-N-[(oxolan-2-yl)methyl]-1,4-dihydroquinoline-3-carboxamide', None]	272.116092	1.85366	both	enamdisc	pluskal_enamine_5007_P10_id
PTOBPGUQOSLBAP-UHFFFAOYSA-N	PTOBPGUQOSLBAP	O=C(CN1CCCCCC1=O)Nc1cc(C(=O)O)c(F)cc1	O=C(CN1CCCCCC1=O)Nc1cc(C(=O)O)c(F)cc1	Z364316346	['Z364316346', '2-Fluoro-5-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoic acid', '2-fluoro-5-[2-(2-oxoazepan-1-yl)acetamido]benzoic acid', 'Z364316346', '2-fluoro-5-[2-(2-oxoazepan-1-yl)acetamido]benzoic acid', None]	308.117235	1.4296800000000005	both	enamdisc	pluskal_enamine_5007_P10_id
JXOWULVDDKOKQE-UHFFFAOYSA-N	JXOWULVDDKOKQE	Cn1c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)NCC(F)(F)F)c2	Cn1c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)NCC(F)(F)F)c2	Z2038275755	['Z2038275755', '1-methyl-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonamide', 'Z2038275755', '1-methyl-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonamide', None]	338.02966	0.72575	negative	enamdisc	pluskal_enamine_5007_P11_id
PPISZUBNCXAXSK-UHFFFAOYSA-N	PPISZUBNCXAXSK	O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1	O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1	Z1963925188	['Z1963925188', '1-cyclopropanecarbonyl-N-(2,3-dihydro-1-benzofuran-5-sulfonyl)piperidine-4-carboxamide', 'Z1963925188', '1-cyclopropanecarbonyl-N-(2,3-dihydro-1-benzofuran-5-sulfonyl)piperidine-4-carboxamide', None]	378.124943	0.4498699999999997	both	enamdisc	pluskal_enamine_5007_P11_id
MGXRNUBVLZWJAD-UHFFFAOYSA-N	MGXRNUBVLZWJAD	Cc1nccc(NC(=O)c2cncc(-c3cn(C)nc3)c2)c1	Cc1nccc(NC(=O)c2cncc(-c3cn(C)nc3)c2)c1	Z1159486917	['Z1159486917', '5-(1-methyl-1H-pyrazol-4-yl)-N-(2-methylpyridin-4-yl)pyridine-3-carboxamide', 'Z1159486917', '5-(1-methyl-1H-pyrazol-4-yl)-N-(2-methylpyridin-4-yl)pyridine-3-carboxamide', None]	293.12766	1.56777	both	enamdisc	pluskal_enamine_5007_P11_id
ZZTCEXHFDUKJQH-UHFFFAOYSA-N	ZZTCEXHFDUKJQH	CCc1c(C)cc(C(=O)NC2(CCO)CCOCC2)c(=O)[nH]1	CCc1c(C)cc(C(=O)NC2(CCO)CCOCC2)c(=O)[nH]1	Z2958310217	['Z2958310217', '6-ethyl-2-hydroxy-N-[4-(2-hydroxyethyl)oxan-4-yl]-5-methylpyridine-3-carboxamide', 'Z2958310217', '6-ethyl-2-hydroxy-N-[4-(2-hydroxyethyl)oxan-4-yl]-5-methylpyridine-3-carboxamide', None]	308.173607	1.6428799999999997	both	enamdisc	pluskal_enamine_5007_P11_id
QYMVOKQJQCHWQF-UHFFFAOYSA-N	QYMVOKQJQCHWQF	COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12	COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12	methyl 2-{[4-(3-amino-2-methylpropanamido)naphthalen-1-yl]oxy}acetate hydrochloride	['methyl 2-{[4-(3-amino-2-methylpropanamido)naphthalen-1-yl]oxy}acetate hydrochloride']	316.142307	0.6534600000000007	positive	enamdisc	pluskal_enamine_5007_P11_id
ZKBCUNBCLAIUGG-UHFFFAOYSA-N	ZKBCUNBCLAIUGG	COc1c(OC)cc(-c2noc(C3CCCC(F)(F)C3)n2)cc1	COc1c(OC)cc(-c2noc(C3CCCC(F)(F)C3)n2)cc1	Z2007187779	"['Z2007187779'
 '5-(3,3-Difluorocyclohexyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole']"	324.128549	2.687150000000001	missing	enamdisc	pluskal_enamine_5007_P11_id
UOCAHERLFLJAKJ-UHFFFAOYSA-N	UOCAHERLFLJAKJ	CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1	CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1	Z1531385576	['Z1531385576', 'N,N-dimethyl-5-{3-oxo-2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1H-pyrrole-3-sulfonamide', 'Z1531385576', 'N,N-dimethyl-5-{3-oxo-2-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1H-pyrrole-3-sulfonamide', None]	444.107911	1.3249600000000004	both	enamdisc	pluskal_enamine_5007_P11_id
IJXYKGAFDSHXHH-UHFFFAOYSA-N	IJXYKGAFDSHXHH	O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1	O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1	Z1023117382	['Z1023117382', '3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridin-2-ol', '3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-2-ol', 'Z1023117382', '3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-2-ol', None]	272.127326	1.90827	both	enamdisc	pluskal_enamine_5007_P11_id
OBMYASUUAANQIS-UHFFFAOYSA-N	OBMYASUUAANQIS	Cc1ncc(CNC(=O)NC(C)c2c(C)n(C)nc2)s1	Cc1ncc(CNC(=O)NC(C)c2c(C)n(C)nc2)s1	Z819896046	['Z819896046', '1-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea', 'Z819896046', '1-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea', None]	293.131031	1.8349999999999995	both	enamdisc	pluskal_enamine_5007_P12_id
ORHXCQWXNMHYFO-UHFFFAOYSA-N	ORHXCQWXNMHYFO	COc1c(OC)c2c(cc1)NC(=O)C(Cc1ccccc1)N=C2C	COc1c(OC)c2c(cc1)NC(=O)C(Cc1ccccc1)N=C2C	Z3297159679	['Z3297159679', '3-benzyl-6,7-dimethoxy-5-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one', 'Z3297159679', '3-benzyl-6,7-dimethoxy-5-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one', None]	324.147393	1.6613499999999997	positive	enamdisc	pluskal_enamine_5007_P12_id
HTUJRNKYZSEPJA-UHFFFAOYSA-N	HTUJRNKYZSEPJA	O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2	O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2	Z1549764796	['Z1549764796', 'N-[(pyridin-3-yl)methoxy]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide', 'Z1549764796', 'N-[(pyridin-3-yl)methoxy]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide', None]	272.127326	1.3084699999999994	both	enamdisc	pluskal_enamine_5007_P12_id
BFHUJLQEAOSDQE-UHFFFAOYSA-N	BFHUJLQEAOSDQE	CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	Z452455020	['Z452455020', 'ethyl N-{4-[1-(4-methylbenzenesulfonyl)piperidine-4-amido]phenyl}carbamate', 'Z452455020', 'ethyl N-{4-[1-(4-methylbenzenesulfonyl)piperidine-4-amido]phenyl}carbamate', None]	445.167142	2.6788800000000004	both	enamdisc	pluskal_enamine_5007_P12_id
GCYCIACPHWIZRF-UHFFFAOYSA-N	GCYCIACPHWIZRF	COCC1(O)CCN(C(=O)NC2CCc3c(cn[nH]3)C2)CC1	COCC1(O)CCN(C(=O)NC2CCc3c(cn[nH]3)C2)CC1	Z1529386456	['Z1529386456', '4-hydroxy-4-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)piperidine-1-carboxamide', 'Z1529386456', '4-hydroxy-4-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)piperidine-1-carboxamide', None]	308.184841	0.3404800000000004	positive	enamdisc	pluskal_enamine_5007_P12_id
ODKGMHRHUJYKSL-UHFFFAOYSA-N	ODKGMHRHUJYKSL	CN(C)C(=O)c1ccc(S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1	CN(C)C(=O)c1ccc(S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1	AKOS033484333	['AKOS033484333', 'Z1630333805', 'N,N-dimethyl-4-{[(2,2,3,3-tetramethylcyclopropyl)formamido]sulfonyl}benzamide', 'AKOS033484333', 'N,N-dimethyl-4-{[(2,2,3,3-tetramethylcyclopropyl)formamido]sulfonyl}benzamide', None]	352.145678	1.7127799999999989	both	enamdisc	pluskal_enamine_5007_P12_id
NBBGMJZUMUGWFO-UHFFFAOYSA-N	NBBGMJZUMUGWFO	CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O	CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O	Z2784349384	['Z2784349384', 'N-[(3,4-dihydro-1H-2-benzopyran-5-yl)methyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylpropanamide', 'Z2784349384', 'N-[(3,4-dihydro-1H-2-benzopyran-5-yl)methyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylpropanamide', None]	378.157957	2.17675	both	enamdisc	pluskal_enamine_5007_P12_id
UVCFKNOVKTZAOX-UHFFFAOYSA-N	UVCFKNOVKTZAOX	CCC(C)n1nc(NC(=O)c2cc(Br)cn2C)cc1C	CCC(C)n1nc(NC(=O)c2cc(Br)cn2C)cc1C	Z1594542250	['Z1594542250', '4-bromo-N-[1-(butan-2-yl)-5-methyl-1H-pyrazol-3-yl]-1-methyl-1H-pyrrole-2-carboxamide', 'Z1594542250', '4-bromo-N-[1-(butan-2-yl)-5-methyl-1H-pyrazol-3-yl]-1-methyl-1H-pyrrole-2-carboxamide', None]	338.074223	3.025790000000001	positive	enamdisc	pluskal_enamine_5007_P12_id
ODDKWMDDMSQXBG-UHFFFAOYSA-N	ODDKWMDDMSQXBG	Cc1c(C(N)=O)cc(S(=O)(=O)N2CCC(N3CCNCC3)C2)cc1	Cc1c(C(N)=O)cc(S(=O)(=O)N2CCC(N3CCNCC3)C2)cc1	Z2040447206	['Z2040447206', '2-methyl-5-{[3-(piperazin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide', 'Z2040447206', '2-methyl-5-{[3-(piperazin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide', None]	352.156912	-0.4553099999999979	both	enamdisc	pluskal_enamine_5007_P13_id
DHPCQCDDSRASRI-UHFFFAOYSA-N	DHPCQCDDSRASRI	CCOC(=O)c1cc2c(ccc(S(=O)(=O)N3CCC(OCc4ccncc4)C3)c2)s1	CCOC(=O)c1cc2c(ccc(S(=O)(=O)N3CCC(OCc4ccncc4)C3)c2)s1	Z2043042246	['Z2043042246', 'ethyl 5-({3-[(pyridin-4-yl)methoxy]pyrrolidin-1-yl}sulfonyl)-1-benzothiophene-2-carboxylate', 'Z2043042246', 'ethyl 5-({3-[(pyridin-4-yl)methoxy]pyrrolidin-1-yl}sulfonyl)-1-benzothiophene-2-carboxylate', None]	446.097014	2.8069500000000014	positive	enamdisc	pluskal_enamine_5007_P13_id
GOXDOIDDCBSYHU-UHFFFAOYSA-N	GOXDOIDDCBSYHU	O=C(O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCC1	O=C(O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCC1	Z385478062	['Z385478062', '1-(5-chlorothiophene-2-sulfonamido)cyclopentane-1-carboxylic acid', 'Z385478062', '1-(5-chlorothiophene-2-sulfonamido)cyclopentane-1-carboxylic acid', None]	308.989628	1.96919	negative	enamdisc	pluskal_enamine_5007_P13_id
MUUJKFOZQWLOKF-UHFFFAOYSA-N	MUUJKFOZQWLOKF	COCC1(CNc2c(C#N)cc(Br)cn2)CCNCC1	COCC1(CNc2c(C#N)cc(Br)cn2)CCNCC1	AKOS026817662	['AKOS026817662', 'Z2092630990', '5-bromo-2-({[4-(methoxymethyl)piperidin-4-yl]methyl}amino)pyridine-3-carbonitrile', 'AKOS026817662', '5-bromo-2-({[4-(methoxymethyl)piperidin-4-yl]methyl}amino)pyridine-3-carbonitrile', None]	338.074223	1.7085600000000003	positive	enamdisc	pluskal_enamine_5007_P13_id
HVTJCJVSGYHLMT-UHFFFAOYSA-N	HVTJCJVSGYHLMT	O=C(Cn1c(=O)[nH]c2ccccc21)N1CCCN(C(=O)c2ccccc2)CC1	O=C(Cn1c(=O)[nH]c2ccccc21)N1CCCN(C(=O)c2ccccc2)CC1	AKOS034503430	['AKOS034503430', 'Z645967284', '1-[2-(4-benzoyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'AKOS034503430', '1-[2-(4-benzoyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	378.169191	2.12106	both	enamdisc	pluskal_enamine_5007_P13_id
HWUXECUDZZQBMJ-UHFFFAOYSA-N	HWUXECUDZZQBMJ	Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1	Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1	Z1603388564	['Z1603388564', '3-[(6-Methylpyrimidine-4-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid', '3-[1-(6-methylpyrimidin-4-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', 'Z1603388564', '3-[1-(6-methylpyrimidin-4-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', None]	293.137556	0.7715000000000001	both	enamdisc	pluskal_enamine_5007_P13_id
JMGRKRHZBUMAIL-UHFFFAOYSA-N	JMGRKRHZBUMAIL	CC(N)CC(=O)Nc1cc2c(cc1)N(C(=O)c1cnccc1)CC2	CC(N)CC(=O)Nc1cc2c(cc1)N(C(=O)c1cnccc1)CC2	Z2437592183	['Z2437592183', '3-amino-N-[1-(pyridine-3-carbonyl)-2,3-dihydro-1H-indol-5-yl]butanamide', 'Z2437592183', '3-amino-N-[1-(pyridine-3-carbonyl)-2,3-dihydro-1H-indol-5-yl]butanamide', None]	324.158626	1.0896599999999992	both	enamdisc	pluskal_enamine_5007_P13_id
XVDPULJSZPXIJS-UHFFFAOYSA-N	XVDPULJSZPXIJS	Cc1c(CNS(=O)(=O)N2CCCCC2C)cn[nH]1	Cc1c(CNS(=O)(=O)N2CCCCC2C)cn[nH]1	AKOS005804303	['AKOS005804303', 'Z728826464', '2-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]piperidine-1-sulfonamide', 'AKOS005804303', '2-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]piperidine-1-sulfonamide', None]	272.130697	0.8174999999999997	positive	enamdisc	pluskal_enamine_5007_P13_id
UWHJYUHAMLHKCM-UHFFFAOYSA-N	UWHJYUHAMLHKCM	Cc1c(Cl)c(S(=O)(=O)NC(=O)C(C)C)c(Cl)cc1	Cc1c(Cl)c(S(=O)(=O)NC(=O)C(C)C)c(Cl)cc1	AKOS033751629	['AKOS033751629', 'Z2046553359', 'N-(2,6-dichloro-3-methylphenyl)sulfonyl-2-methylpropanamide', 'N-(2,6-dichloro-3-methylbenzenesulfonyl)-2-methylpropanamide', 'AKOS033751629', 'N-(2,6-dichloro-3-methylbenzenesulfonyl)-2-methylpropanamide', None]	308.99932	2.6000000000000005	both	enamdisc	pluskal_enamine_5007_P14_id
NHVNLDPSESKJCG-UHFFFAOYSA-N	NHVNLDPSESKJCG	O=C(Nc1nn2CCCc2c1)c1cc(NC(=O)C2CCCCC2)ccc1	O=C(Nc1nn2CCCc2c1)c1cc(NC(=O)C2CCCCC2)ccc1	Z3055600106	['Z3055600106', '3-cyclohexaneamido-N-{4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl}benzamide', 'Z3055600106', '3-cyclohexaneamido-N-{4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl}benzamide', None]	352.189926	2.72976	both	enamdisc	pluskal_enamine_5007_P14_id
DCNDQTUSQJSMFV-UHFFFAOYSA-N	DCNDQTUSQJSMFV	O=C(NCC1CCOc2ccccc21)NC1CCC(F)(F)CC1	O=C(NCC1CCOc2ccccc21)NC1CCC(F)(F)CC1	Z1538038866	['Z1538038866', '3-(4,4-difluorocyclohexyl)-1-[(3,4-dihydro-2H-1-benzopyran-4-yl)methyl]urea', 'Z1538038866', '3-(4,4-difluorocyclohexyl)-1-[(3,4-dihydro-2H-1-benzopyran-4-yl)methyl]urea', None]	324.164934	2.9126800000000017	both	enamdisc	pluskal_enamine_5007_P14_id
BSZBMKXRUOAPAB-UHFFFAOYSA-N	BSZBMKXRUOAPAB	Cc1c(C(=O)O)oc2c1cc(S(=O)(=O)N1CCN(C)CC1)cc2	Cc1c(C(=O)O)oc2c1cc(S(=O)(=O)N1CCN(C)CC1)cc2	3-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid	['3-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid', 'AKOS002114141', 'EU-0097117', 'SR-01000144518', 'SR-01000144518-1', 'Z2437086408', '3-methyl-5-[(4-methylpiperazin-1-yl)sulfonyl]-1-benzofuran-2-carboxylic acid', '3-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid', '3-methyl-5-[(4-methylpiperazin-1-yl)sulfonyl]-1-benzofuran-2-carboxylic acid', None]	338.093643	0.7296699999999998	both	enamdisc	pluskal_enamine_5007_P14_id
DMPBUOXTILSTEM-UHFFFAOYSA-N	DMPBUOXTILSTEM	Cc1c(N2CCC(CNC(=O)c3c4ccccn4c(S(C)(=O)=O)n3)C2)cc(Cl)cc1	Cc1c(N2CCC(CNC(=O)c3c4ccccn4c(S(C)(=O)=O)n3)C2)cc(Cl)cc1	AKOS007735226	['AKOS007735226', 'Z1023738164', 'N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-methylsulfonylimidazo[1,5-a]pyridine-1-carboxamide', 'N-{[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl}-3-methanesulfonylimidazo[1,5-a]pyridine-1-carboxamide', 'AKOS007735226', 'N-{[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl}-3-methanesulfonylimidazo[1,5-a]pyridine-1-carboxamide', None]	446.117939	2.143670000000001	positive	enamdisc	pluskal_enamine_5007_P14_id
UQNIFZCCLZWGTF-UHFFFAOYSA-N	UQNIFZCCLZWGTF	COc1nnc(C(=O)NC(CCO)C2CCCCC2)cc1	COc1nnc(C(=O)NC(CCO)C2CCCCC2)cc1	Z1522211521	['Z1522211521', 'N-(1-cyclohexyl-3-hydroxypropyl)-6-methoxypyridazine-3-carboxamide', 'Z1522211521', 'N-(1-cyclohexyl-3-hydroxypropyl)-6-methoxypyridazine-3-carboxamide', None]	293.173942	1.029179999999999	positive	enamdisc	pluskal_enamine_5007_P14_id
UWTLAPFIWHXQTR-UHFFFAOYSA-N	UWTLAPFIWHXQTR	O=C(Nc1cccn(Cc2ccccc2)c1=O)N1CCC(n2ccnn2)CC1	O=C(Nc1cccn(Cc2ccccc2)c1=O)N1CCC(n2ccnn2)CC1	AKOS033543781	['AKOS033543781', 'Z1688697584', 'N-(1-benzyl-2-oxopyridin-3-yl)-4-(triazol-1-yl)piperidine-1-carboxamide', 'N-(1-benzyl-2-oxo-1,2-dihydropyridin-3-yl)-4-(1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide', 'AKOS033543781', 'N-(1-benzyl-2-oxo-1,2-dihydropyridin-3-yl)-4-(1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide', None]	378.180424	2.821670000000001	positive	enamdisc	pluskal_enamine_5007_P14_id
RIXINTAQRXRTNG-YPVDUWFGSA-N	RIXINTAQRXRTNG	O=C(NC1CC2(C1)CC2(F)F)C12CNCC1COC2	O=C(NC1CC2(C1)CC2(F)F)[C@]12CNC[C@H]1COC2	Z2607232679	['Z2607232679', 'rac-(3aR,6aR)-N-{1,1-difluorospiro[2.3]hexan-5-yl}-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide', 'Z2607232679', 'rac-(3aR,6aR)-N-{1,1-difluorospiro[2.3]hexan-5-yl}-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide', None]	272.133634	0.5263999999999995	positive	enamdisc	pluskal_enamine_5007_P14_id
SWJQUMITKGXPAA-UHFFFAOYSA-N	SWJQUMITKGXPAA	CC1(C)COCCN1C(=O)CCn1c(=O)oc2c1ccc(Cl)c2	CC1(C)COCCN1C(=O)CCn1c(=O)oc2c1ccc(Cl)c2	Z853057746	['Z853057746', '6-chloro-3-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-2,3-dihydro-1,3-benzoxazol-2-one', 'Z853057746', '6-chloro-3-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-2,3-dihydro-1,3-benzoxazol-2-one', None]	338.103335	2.7468700000000013	positive	enamdisc	pluskal_enamine_5007_P15_id
OQOFMDCXNRUSIM-UHFFFAOYSA-N	OQOFMDCXNRUSIM	Cc1ccc(-c2nn(CC(=O)NC3CCCN(c4nnccc4)C3)nn2)cc1	Cc1ccc(-c2nn(CC(=O)NC3CCCN(c4nnccc4)C3)nn2)cc1	Z1232014852	['Z1232014852', '2-[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-[1-(pyridazin-3-yl)piperidin-3-yl]acetamide', 'Z1232014852', '2-[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-[1-(pyridazin-3-yl)piperidin-3-yl]acetamide', None]	378.191657	0.4083800000000006	both	enamdisc	pluskal_enamine_5007_P15_id
AIUPGQQXQSKJBB-UHFFFAOYSA-N	AIUPGQQXQSKJBB	Cc1cc(-c2nc3c(c(-c4ccccc4Cl)cs3)c(=O)[nH]2)ncc1	Cc1cc(-c2nc3c(c(-c4ccccc4Cl)cs3)c(=O)[nH]2)ncc1	Z1179364415	['Z1179364415', '5-(2-chlorophenyl)-2-(4-methylpyridin-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'Z1179364415', '5-(2-chlorophenyl)-2-(4-methylpyridin-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	353.038961	4.332140000000002	positive	enamdisc	pluskal_enamine_5007_P15_id
FAYLPLLLHLAQFQ-UHFFFAOYSA-N	FAYLPLLLHLAQFQ	O=C1CCCC(Cc2nc(-c3c(F)cc(Cl)cc3)no2)N1	O=C1CCCC(Cc2nc(-c3c(F)cc(Cl)cc3)no2)N1	Z2222184778	['Z2222184778', '6-{[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-one', 'Z2222184778', '6-{[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-one', None]	309.068033	2.3055699999999995	positive	enamdisc	pluskal_enamine_5007_P15_id
GHKWTLYREAKBSG-UHFFFAOYSA-N	GHKWTLYREAKBSG	Cc1c(Br)ccc(Oc2nccn(C)c2=O)c1	Cc1c(Br)ccc(Oc2nccn(C)c2=O)c1	AKOS019906158	['AKOS019906158', '3-(4-bromo-3-methylphenoxy)-1-methyl-1,2-dihydropyrazin-2-one', 'AKOS019906158', '3-(4-bromo-3-methylphenoxy)-1-methyl-1,2-dihydropyrazin-2-one', None]	294.00039	2.56388	positive	enamdisc	pluskal_enamine_5007_P15_id
UHADLSWTMJIZHM-UHFFFAOYSA-N	UHADLSWTMJIZHM	Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1	Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1	Z1349140967	['Z1349140967', 'N,5,6-trimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'Z1349140967', 'N,5,6-trimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', None]	272.138559	0.8602999999999998	positive	enamdisc	pluskal_enamine_5007_P15_id
OSRHFJFIRKNVQK-UHFFFAOYSA-N	OSRHFJFIRKNVQK	Cc1c(S(=O)(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c2c(cc1)nccc2	Cc1c(S(=O)(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c2c(cc1)nccc2	Z1527339051	['Z1527339051', '4-[(6-methylquinolin-5-yl)sulfonyl]-3-[4-(trifluoromethyl)phenyl]piperazin-2-one', 'Z1527339051', '4-[(6-methylquinolin-5-yl)sulfonyl]-3-[4-(trifluoromethyl)phenyl]piperazin-2-one', None]	449.102097	2.7232600000000016	both	enamdisc	pluskal_enamine_5007_P15_id
OQFAXAATYJARKF-UHFFFAOYSA-N	OQFAXAATYJARKF	Cc1cn(-c2ccccc2)nc1NC(=O)N(C)C(C1CC1)C1CC1	Cc1cn(-c2ccccc2)nc1NC(=O)N(C)C(C1CC1)C1CC1	Z1146677733	['Z1146677733', '3-(dicyclopropylmethyl)-3-methyl-1-(4-methyl-1-phenyl-1H-pyrazol-3-yl)urea', 'Z1146677733', '3-(dicyclopropylmethyl)-3-methyl-1-(4-methyl-1-phenyl-1H-pyrazol-3-yl)urea', None]	324.195011	3.207690000000002	positive	enamdisc	pluskal_enamine_5007_P15_id
HBBUPAMNNSTGJN-UHFFFAOYSA-N	HBBUPAMNNSTGJN	Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1	Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1	Z1890644326	['Z1890644326', '3-[5-(1-methanesulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2-dihydropyridin-2-one', 'Z1890644326', '3-[5-(1-methanesulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2-dihydropyridin-2-one', None]	338.104876	1.2827699999999995	both	enamdisc	pluskal_enamine_5007_P16_id
VZBKQLWGAVVKFP-UHFFFAOYSA-N	VZBKQLWGAVVKFP	Cc1c(NC(=O)c2nn3CCN(C)S(=O)(=O)c3c2)cc(Cl)cc1	Cc1c(NC(=O)c2nn3CCN(C)S(=O)(=O)c3c2)cc(Cl)cc1	Z2945730142	['Z2945730142', 'N-(5-chloro-2-methylphenyl)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-pyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide', 'Z2945730142', 'N-(5-chloro-2-methylphenyl)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-pyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide', None]	354.055339	1.1332800000000005	both	enamdisc	pluskal_enamine_5007_P16_id
IOTBRODSCWHASA-UHFFFAOYSA-N	IOTBRODSCWHASA	CCn1cc(Br)c(C(=O)Nc2cnccc2)n1	CCn1cc(Br)c(C(=O)Nc2cnccc2)n1	Oprea1_492050	['Oprea1_492050', 'AKOS003749202', 'Z275126520', '4-bromo-1-ethyl-N-(pyridin-3-yl)-1H-pyrazole-3-carboxamide', 'Oprea1_492050', '4-bromo-1-ethyl-N-(pyridin-3-yl)-1H-pyrazole-3-carboxamide', None]	294.011623	1.87748	positive	enamdisc	pluskal_enamine_5007_P16_id
KMNPMVIDXRVMNV-UHFFFAOYSA-N	KMNPMVIDXRVMNV	O=C1CCN(C(=O)C2CCCc3ccccc32)CCN1	O=C1CCN(C(=O)C2CCCc3ccccc32)CCN1	AKOS011324168	['AKOS011324168', 'Z908578626', '1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-1,4-diazepan-5-one', 'AKOS011324168', '1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-1,4-diazepan-5-one', None]	272.152478	1.3455799999999998	missing	enamdisc	pluskal_enamine_5007_P16_id
RKQBEPYJLTWQMH-UHFFFAOYSA-N	RKQBEPYJLTWQMH	COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCCF	COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCCF	Z2009843899	['Z2009843899', '5-chloro-3-[(3-fluoropropyl)sulfamoyl]-2-methoxybenzoic acid', 'Z2009843899', '5-chloro-3-[(3-fluoropropyl)sulfamoyl]-2-methoxybenzoic acid', None]	325.018699	1.05957	negative	enamdisc	pluskal_enamine_5007_P16_id
MLWGKEQCTOYQGZ-UHFFFAOYSA-N	MLWGKEQCTOYQGZ	Cc1noc(CNC(=O)N2CCOC(c3ccccc3Br)C2)c1	Cc1noc(CNC(=O)N2CCOC(c3ccccc3Br)C2)c1	Z1004530796	['Z1004530796', '2-(2-bromophenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]morpholine-4-carboxamide', 'Z1004530796', '2-(2-bromophenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]morpholine-4-carboxamide', None]	379.053154	2.8644900000000018	positive	enamdisc	pluskal_enamine_5007_P16_id
QTHGTBCIEVAECV-UHFFFAOYSA-N	QTHGTBCIEVAECV	Cn1c(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Cl	Cn1c(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Cl	Z729922616	['Z729922616', '5-[[5-(2-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole', '5-({[5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole', 'Z729922616', '5-({[5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole', None]	451.059377	3.6348400000000014	both	enamdisc	pluskal_enamine_5007_P16_id
MEFMBXXJVCYTFY-UHFFFAOYSA-N	MEFMBXXJVCYTFY	Cc1cc(F)c(S(=O)(=O)Nc2c3CCCc3nn2C)cc1	Cc1cc(F)c(S(=O)(=O)Nc2c3CCCc3nn2C)cc1	Z1537429090	['Z1537429090', '2-fluoro-4-methyl-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}benzene-1-sulfonamide', 'Z1537429090', '2-fluoro-4-methyl-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}benzene-1-sulfonamide', None]	309.094726	1.50437	both	enamdisc	pluskal_enamine_5007_P16_id
JXBQDTTURNZCJU-UHFFFAOYSA-N	JXBQDTTURNZCJU	CCc1ccc(-c2noc(CC3(O)CCCC3)n2)cc1	CCc1ccc(-c2noc(CC3(O)CCCC3)n2)cc1	Z1681203187	['Z1681203187', '1-[[3-(4-Ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol', '1-{[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentan-1-ol', 'Z1681203187', '1-{[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentan-1-ol', None]	272.152478	2.657160000000001	missing	enamdisc	pluskal_enamine_5007_P17_id
RTSYZSFEBHMOTQ-UHFFFAOYSA-N	RTSYZSFEBHMOTQ	Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2	Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2	N-(1-methyl-1H-1,2,3-triazol-5-yl)-3,4-dihydro-2H-1-benzopyran-6-sulfonamide	['N-(1-methyl-1H-1,2,3-triazol-5-yl)-3,4-dihydro-2H-1-benzopyran-6-sulfonamide']	294.078661	-0.0648400000000004	both	enamdisc	pluskal_enamine_5007_P17_id
ROSHPAAPTUNPLF-UHFFFAOYSA-N	ROSHPAAPTUNPLF	Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1	Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1	Z2077727423	['Z2077727423', 'N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide', 'Z2077727423', 'N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide', None]	309.122575	1.95867	positive	enamdisc	pluskal_enamine_5007_P17_id
SEKFLXLWLBLZBR-UHFFFAOYSA-N	SEKFLXLWLBLZBR	O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1	O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1	Z806266460	['Z806266460', 'N-[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]-1-(9H-fluoren-2-yl)-5-oxopyrrolidine-3-carboxamide', 'Z806266460', 'N-[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]-1-(9H-fluoren-2-yl)-5-oxopyrrolidine-3-carboxamide', None]	453.172227	0.5872500000000014	both	enamdisc	pluskal_enamine_5007_P17_id
QWFWXDIGPALGEL-UHFFFAOYSA-N	QWFWXDIGPALGEL	O=C1CC(CNC(=O)c2cc(Nc3nccc(C(F)(F)F)n3)ccc2)CN1	O=C1CC(CNC(=O)c2cc(Nc3nccc(C(F)(F)F)n3)ccc2)CN1	N-[(5-oxopyrrolidin-3-yl)methyl]-3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide	['N-[(5-oxopyrrolidin-3-yl)methyl]-3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide']	379.125609	1.2342600000000004	both	enamdisc	pluskal_enamine_5007_P17_id
HKRBKTZBCSRISY-UHFFFAOYSA-N	HKRBKTZBCSRISY	O=C(Nc1nc2c(CCCC2)s1)c1cccn1Cc1ccncc1	O=C(Nc1nc2c(CCCC2)s1)c1cccn1Cc1ccncc1	SCHEMBL24434645	['SCHEMBL24434645', '1-[(pyridin-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide', 'SCHEMBL24434645', '1-[(pyridin-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide', None]	338.120132	2.919550000000001	positive	enamdisc	pluskal_enamine_5007_P17_id
WUWUOSZXRGTHRW-UHFFFAOYSA-N	WUWUOSZXRGTHRW	COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1	COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1	Z2026794340	['Z2026794340', '2-(2,6-dichlorophenyl)-N-(5-methoxypyrimidin-2-yl)-N-methylacetamide', 'Z2026794340', '2-(2,6-dichlorophenyl)-N-(5-methoxypyrimidin-2-yl)-N-methylacetamide', None]	325.038482	2.0997699999999995	positive	enamdisc	pluskal_enamine_5007_P17_id
BCPFCLHPHDVGRT-UHFFFAOYSA-N	BCPFCLHPHDVGRT	CCc1nc(-c2ccccc2NC(=O)C(C)Oc2ccccc2F)n[nH]1	CCc1nc(-c2ccccc2NC(=O)C(C)Oc2ccccc2F)n[nH]1	N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)phenyl]-2-(2-fluorophenoxy)propanamide	['N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)phenyl]-2-(2-fluorophenoxy)propanamide']	354.149204	2.30145	both	enamdisc	pluskal_enamine_5007_P17_id
OUUPCKPFHJVSHG-UHFFFAOYSA-N	OUUPCKPFHJVSHG	CCCC(N)C(=O)N(C)Cc1nc(=O)c2c(ccs2)[nH]1	CCCC(N)C(=O)N(C)Cc1nc(=O)c2c(ccs2)[nH]1	2-amino-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)pentanamide	['2-amino-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)pentanamide']	294.115047	1.4871600000000005	both	enamdisc	pluskal_enamine_5007_P18_id
XMPPUDHTDGOAAJ-UHFFFAOYSA-N	XMPPUDHTDGOAAJ	Cc1nnnn1-c1cccc(NC(=O)NC2CCc3nnnn3CC2)c1	Cc1nnnn1-c1cccc(NC(=O)NC2CCc3nnnn3CC2)c1	Z2371310648	['Z2371310648', '1-[3-(5-methyltetrazol-1-yl)phenyl]-3-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-yl)urea', '1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-7-yl}urea', 'Z2371310648', '1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-7-yl}urea', None]	354.166505	-0.1962199999999994	both	enamdisc	pluskal_enamine_5007_P18_id
WWSXQOWEELMREP-UHFFFAOYSA-N	WWSXQOWEELMREP	Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1	Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1	Z1590952073	['Z1590952073', '3-tert-butyl-1-(1-methyl-3-phenyl-1H-pyrazol-4-yl)urea', 'Z1590952073', '3-tert-butyl-1-(1-methyl-3-phenyl-1H-pyrazol-4-yl)urea', None]	272.163711	2.2464700000000004	both	enamdisc	pluskal_enamine_5007_P18_id
ZDUXWXXUXYWHOX-UHFFFAOYSA-N	ZDUXWXXUXYWHOX	CCc1n[nH]c(CNS(=O)(=O)c2cn3CCCCc3n2)c1	CCc1n[nH]c(CNS(=O)(=O)c2cn3CCCCc3n2)c1	N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-sulfonamide	['N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-sulfonamide']	309.125946	0.7112599999999998	both	enamdisc	pluskal_enamine_5007_P18_id
HAAOQFDIAVSOJF-UHFFFAOYSA-N	HAAOQFDIAVSOJF	Cn1c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)c(Br)c2ccccc21	Cn1c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)c(Br)c2ccccc21	Z641105816	['Z641105816', '3-bromo-1-methyl-2-[4-(pyrrolidine-1-sulfonyl)piperazine-1-carbonyl]-1H-indole', 'Z641105816', '3-bromo-1-methyl-2-[4-(pyrrolidine-1-sulfonyl)piperazine-1-carbonyl]-1H-indole', None]	454.067424	1.5560699999999998	positive	enamdisc	pluskal_enamine_5007_P18_id
GJXOGELHNGQIOU-UHFFFAOYSA-N	GJXOGELHNGQIOU	O=C(C(O)c1cc(C(F)(F)F)ccc1)N1CCn2ccnc2C1	O=C(C(O)c1cc(C(F)(F)F)ccc1)N1CCn2ccnc2C1	Z2070686702	['Z2070686702', '2-hydroxy-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}-2-[3-(trifluoromethyl)phenyl]ethan-1-one', 'Z2070686702', '2-hydroxy-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}-2-[3-(trifluoromethyl)phenyl]ethan-1-one', None]	325.103811	1.81357	both	enamdisc	pluskal_enamine_5007_P18_id
SMCGSOVORQTNKY-UHFFFAOYSA-N	SMCGSOVORQTNKY	CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O	CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O	AKOS034538523	['AKOS034538523', '1-cyclopropyl-2,4-dioxo-N-(propan-2-yl)-N-[(pyridin-2-yl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxamide', 'AKOS034538523', '1-cyclopropyl-2,4-dioxo-N-(propan-2-yl)-N-[(pyridin-2-yl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxamide', None]	379.16444	3.127440000000001	positive	enamdisc	pluskal_enamine_5007_P18_id
YTLZSJGOSBRWQR-UHFFFAOYSA-N	YTLZSJGOSBRWQR	c1cc2c(nc1)OCCN(c1c3c4c(CCCC4)sc3ncn1)C2	c1cc2c(nc1)OCCN(c1c3c4c(CCCC4)sc3ncn1)C2	Z1688269053	['Z1688269053', '3-{2H,3H,4H,5H-pyrido[3,2-f][1,4]oxazepin-4-yl}-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene', 'Z1688269053', '3-{2H,3H,4H,5H-pyrido[3,2-f][1,4]oxazepin-4-yl}-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene', None]	338.120132	1.92853	positive	enamdisc	pluskal_enamine_5007_P18_id
KLCPFHHAJBOUKZ-UHFFFAOYSA-N	KLCPFHHAJBOUKZ	Cc1nc2nc(C(F)(F)F)nn2c(N2CCCC(N3CCCC3)C2)c1	Cc1nc2nc(C(F)(F)F)nn2c(N2CCCC(N3CCCC3)C2)c1	Z645939938	['Z645939938', '1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-(pyrrolidin-1-yl)piperidine', 'Z645939938', '1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-(pyrrolidin-1-yl)piperidine', None]	354.177979	1.81188	positive	enamdisc	pluskal_enamine_5007_P19_id
VQFJIXCUDLBHNE-UHFFFAOYSA-N	VQFJIXCUDLBHNE	CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1	CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1	Z1190476023	['Z1190476023', 'N-methyl-1-(propan-2-yl)-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-3-carboxamide', 'Z1190476023', 'N-methyl-1-(propan-2-yl)-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-3-carboxamide', None]	272.163711	2.5827800000000005	positive	enamdisc	pluskal_enamine_5007_P19_id
DZCGJUZMPBZESU-UHFFFAOYSA-N	DZCGJUZMPBZESU	Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1	Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1	Z2085879512	['Z2085879512', '1-(4-methylphenyl)-4-[(6-methyl-3-pyridinyl)carbonyl]-2-piperazinone', '1-(4-methylphenyl)-4-(6-methylpyridine-3-carbonyl)piperazin-2-one', 'Z2085879512', '1-(4-methylphenyl)-4-(6-methylpyridine-3-carbonyl)piperazin-2-one', None]	309.147727	1.6427	positive	enamdisc	pluskal_enamine_5007_P19_id
OFTLKSZFDRUDDV-UHFFFAOYSA-N	OFTLKSZFDRUDDV	Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1	Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1	Z1603489873	['Z1603489873', '1-[3-[[2-(5-Methylfuran-2-yl)acetyl]amino]phenyl]pyrazole-3-carboxylic acid', '1-{3-[2-(5-methylfuran-2-yl)acetamido]phenyl}-1H-pyrazole-3-carboxylic acid', 'Z1603489873', '1-{3-[2-(5-methylfuran-2-yl)acetamido]phenyl}-1H-pyrazole-3-carboxylic acid', None]	325.106256	1.91837	both	enamdisc	pluskal_enamine_5007_P19_id
MEQABYYVFMDFGC-UHFFFAOYSA-N	MEQABYYVFMDFGC	Cn1ccnc1C(NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccccc1	Cn1ccnc1C(NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccccc1	Z1123945706	['Z1123945706', '2-benzyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide', 'Z1123945706', '2-benzyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide', None]	455.141596	4.011830000000002	positive	enamdisc	pluskal_enamine_5007_P19_id
UVPVIQXZJGFSQU-UHFFFAOYSA-N	UVPVIQXZJGFSQU	CC1(C)C(=O)Nc2c1ccc(C(=O)NCc1ccccc1)c2	CC1(C)C(=O)Nc2c1ccc(C(=O)NCc1ccccc1)c2	Z2217324243	['Z2217324243', 'N-benzyl-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-6-carboxamide', 'Z2217324243', 'N-benzyl-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-6-carboxamide', None]	294.136828	2.3015600000000003	both	enamdisc	pluskal_enamine_5007_P19_id
OJBFPIKRFWSTPR-UHFFFAOYSA-N	OJBFPIKRFWSTPR	COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C	COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C	Z2370726540	['Z2370726540', '1-cyclopropanecarbonyl-3-(4-methoxy-3,5-dimethylbenzenesulfonyl)imidazolidine', 'Z2370726540', '1-cyclopropanecarbonyl-3-(4-methoxy-3,5-dimethylbenzenesulfonyl)imidazolidine', None]	338.130028	0.8325999999999998	positive	enamdisc	pluskal_enamine_5007_P19_id
LTEOZGIWLMANCB-UHFFFAOYSA-N	LTEOZGIWLMANCB	O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cc(F)ccc2)[nH]1	O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cc(F)ccc2)[nH]1	Z2225378974	['Z2225378974', '1-{2-[4-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrimidin-5-yl)propan-1-one', 'Z2225378974', '1-{2-[4-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrimidin-5-yl)propan-1-one', None]	379.180839	3.2027600000000014	both	enamdisc	pluskal_enamine_5007_P19_id
YMDKHIXHNJGXSF-UHFFFAOYSA-N	YMDKHIXHNJGXSF	O=C(NC1CCCCC1)C(O)(c1ccccc1)c1ccccc1	O=C(NC1CCCCC1)C(O)(c1ccccc1)c1ccccc1	Benzenamine, N-cyclohexyl-alpha-hydroxy-alpha-phenyl-	"['Benzenamine, N-cyclohexyl-alpha-hydroxy-alpha-phenyl-' '17003-65-5'
 'N-cyclohexyl-2-hydroxy-2,2-diphenylacetamide' 'BRN 2877501'
 'N-Cyclohexyl-alpha-hydroxy-alpha-phenylbenzenamine' 'Oprea1_292455'
 'DTXSID10168786' 'Z27759412']"	309.172879	3.261980000000002	positive	enamdisc	pluskal_enamine_5007_P20_id
PSXSFJJXCRMNFY-UHFFFAOYSA-N	PSXSFJJXCRMNFY	O=C(CN1CCc2ccccc2C1=O)NCc1ccccc1	O=C(CN1CCc2ccccc2C1=O)NCc1ccccc1	Z1660280673	['Z1660280673', 'N-benzyl-2-(1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide', 'Z1660280673', 'N-benzyl-2-(1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide', None]	294.136828	1.83717	positive	enamdisc	pluskal_enamine_5007_P20_id
CLZPUENNSRPCRV-UHFFFAOYSA-N	CLZPUENNSRPCRV	CNC(=O)C1(NC(=O)c2cc(-n3nccc3C(F)(F)F)ccc2)CCCC1	CNC(=O)C1(NC(=O)c2cc(-n3nccc3C(F)(F)F)ccc2)CCCC1	Z997464134	['Z997464134', 'N-[1-(methylcarbamoyl)cyclopentyl]-3-[5-(trifluoromethyl)-1H-pyrazol-1-yl]benzamide', 'Z997464134', 'N-[1-(methylcarbamoyl)cyclopentyl]-3-[5-(trifluoromethyl)-1H-pyrazol-1-yl]benzamide', None]	380.146011	2.3802700000000003	both	enamdisc	pluskal_enamine_5007_P20_id
PKPRPBGLRCKCNY-UHFFFAOYSA-N	PKPRPBGLRCKCNY	C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1	C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1	Z1127310163	['Z1127310163', '2-methoxy-N,N-dimethyl-5-(4-methylidenepiperidine-1-carbonyl)benzene-1-sulfonamide', 'Z1127310163', '2-methoxy-N,N-dimethyl-5-(4-methylidenepiperidine-1-carbonyl)benzene-1-sulfonamide', None]	338.130028	1.1125699999999998	positive	enamdisc	pluskal_enamine_5007_P20_id
CIMJHKABACHLOM-UHFFFAOYSA-N	CIMJHKABACHLOM	CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1	CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1	Z1502974273	['Z1502974273', 'N-(3-ethylpyridin-2-yl)-1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', 'Z1502974273', 'N-(3-ethylpyridin-2-yl)-1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', None]	272.163711	2.20846	positive	enamdisc	pluskal_enamine_5007_P20_id
DYPDUXZXKJOKQE-UHFFFAOYSA-N	DYPDUXZXKJOKQE	Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cc(C4(C)NC(=O)NC4=O)ccc3)C2)c1	Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cc(C4(C)NC(=O)NC4=O)ccc3)C2)c1	Z993687126	['Z993687126', '1-(3,5-dimethylbenzoyl)-N-{[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}piperidine-3-carboxamide', 'Z993687126', '1-(3,5-dimethylbenzoyl)-N-{[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}piperidine-3-carboxamide', None]	462.226705	2.2530900000000003	both	enamdisc	pluskal_enamine_5007_P20_id
HZRWCMVBYGSVBL-UHFFFAOYSA-N	HZRWCMVBYGSVBL	CN(C)c1ncc(C(=O)N(CC(F)(F)F)c2ccccn2)nc1	CN(C)c1ncc(C(=O)N(CC(F)(F)F)c2ccccn2)nc1	Z2993952644	['Z2993952644', '5-(dimethylamino)-N-(pyridin-2-yl)-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide', 'Z2993952644', '5-(dimethylamino)-N-(pyridin-2-yl)-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide', None]	325.115045	1.3307699999999998	positive	enamdisc	pluskal_enamine_5007_P20_id
DUMPXGUUBMPAKH-UHFFFAOYSA-N	DUMPXGUUBMPAKH	Cc1ccc(Cn2cccc(NC(=O)CC3(O)CCCCC3)c2=O)cc1	Cc1ccc(Cn2cccc(NC(=O)CC3(O)CCCCC3)c2=O)cc1	Z1510878122	['Z1510878122', '2-(1-hydroxycyclohexyl)-N-{1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydropyridin-3-yl}acetamide', 'Z1510878122', '2-(1-hydroxycyclohexyl)-N-{1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydropyridin-3-yl}acetamide', None]	354.194343	3.6386800000000026	positive	enamdisc	pluskal_enamine_5007_P20_id
BSZNWNPBKOAIDN-UHFFFAOYSA-N	BSZNWNPBKOAIDN	CC1CN(C(=O)CNC(=O)c2c(F)cc(F)cc2)CC(=O)N1C	CC1CN(C(=O)CNC(=O)c2c(F)cc(F)cc2)CC(=O)N1C	N-[2-(3,4-dimethyl-5-oxopiperazin-1-yl)-2-oxoethyl]-2,4-difluorobenzamide	['N-[2-(3,4-dimethyl-5-oxopiperazin-1-yl)-2-oxoethyl]-2,4-difluorobenzamide']	325.123798	0.3289899999999999	both	enamdisc	pluskal_enamine_5007_P21_id
UAFVEGREBSTVRI-UHFFFAOYSA-N	UAFVEGREBSTVRI	O=c1c2c(ncn1Cc1csnn1)n(-c1ccccc1)nc2	O=c1c2c(ncn1Cc1csnn1)n(-c1ccccc1)nc2	Z2111861303	['Z2111861303', '1-phenyl-5-[(1,2,3-thiadiazol-4-yl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z2111861303', '1-phenyl-5-[(1,2,3-thiadiazol-4-yl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	310.06368	1.7087499999999998	positive	enamdisc	pluskal_enamine_5007_P21_id
YGUQCYPIHLZUMB-UHFFFAOYSA-N	YGUQCYPIHLZUMB	CC1(C)C(=O)Nc2c1ccc(C(=O)NCc1nc(N3CCOCC3)ccc1)c2	CC1(C)C(=O)Nc2c1ccc(C(=O)NCc1nc(N3CCOCC3)ccc1)c2	Z2224627957	['Z2224627957', '3,3-dimethyl-N-[(6-morpholin-4-ylpyridin-2-yl)methyl]-2-oxo-1H-indole-6-carboxamide', '3,3-dimethyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-indole-6-carboxamide', 'Z2224627957', '3,3-dimethyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-indole-6-carboxamide', None]	380.184841	1.1525500000000004	both	enamdisc	pluskal_enamine_5007_P21_id
HUMUEKDPIXIWSK-UHFFFAOYSA-N	HUMUEKDPIXIWSK	O=C(Nc1cc(NC(=O)C2CCCCC2)c(F)cc1)C1CCN(c2nn3nnnc3cc2)CC1	O=C(Nc1cc(NC(=O)C2CCCCC2)c(F)cc1)C1CCN(c2nn3nnnc3cc2)CC1	Z424319756	['Z424319756', 'N-(3-cyclohexaneamido-4-fluorophenyl)-1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidine-4-carboxamide', 'Z424319756', 'N-(3-cyclohexaneamido-4-fluorophenyl)-1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidine-4-carboxamide', None]	466.2241	1.676259999999999	both	enamdisc	pluskal_enamine_5007_P21_id
HKOJNOVDDKSYCD-UHFFFAOYSA-N	HKOJNOVDDKSYCD	COC(=O)C(Sc1nnc(N(C)C)s1)C1CC1	COC(=O)C(Sc1nnc(N(C)C)s1)C1CC1	AKOS015038695	['AKOS015038695', 'Z1267838904', 'methyl 2-cyclopropyl-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate', 'methyl 2-cyclopropyl-2-{[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}acetate', 'AKOS015038695', 'methyl 2-cyclopropyl-2-{[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}acetate', None]	273.060569	1.15918	positive	enamdisc	pluskal_enamine_5007_P21_id
CMWKAWZDJKGMMM-UHFFFAOYSA-N	CMWKAWZDJKGMMM	CC1CN(C(=O)c2cccn(C3CC3)c2=O)c2ccccc21	CC1CN(C(=O)c2cccn(C3CC3)c2=O)c2ccccc21	Z2766181435	['Z2766181435', '1-cyclopropyl-3-(3-methyl-2,3-dihydro-1H-indole-1-carbonyl)-1,2-dihydropyridin-2-one', 'Z2766181435', '1-cyclopropyl-3-(3-methyl-2,3-dihydro-1H-indole-1-carbonyl)-1,2-dihydropyridin-2-one', None]	294.136828	3.3569600000000026	positive	enamdisc	pluskal_enamine_5007_P21_id
UJFNRQTYJZXRII-UHFFFAOYSA-N	UJFNRQTYJZXRII	O=C(C1CCc2c(cn[nH]2)C1)N1CCN(CCOc2ccccc2)CC1	O=C(C1CCc2c(cn[nH]2)C1)N1CCN(CCOc2ccccc2)CC1	Z1521612549	['Z1521612549', '5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole', 'Z1521612549', '5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole', None]	354.205576	1.1659699999999995	positive	enamdisc	pluskal_enamine_5007_P21_id
HUOHBUVVXWGXLU-UHFFFAOYSA-N	HUOHBUVVXWGXLU	CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1	CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1	Z1544824281	['Z1544824281', 'N-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide', 'Z1544824281', 'N-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide', None]	338.13789	0.92874	both	enamdisc	pluskal_enamine_5007_P21_id
CLSNFGJATXYYFX-UHFFFAOYSA-N	CLSNFGJATXYYFX	Cc1c(C)sc(S(=O)(=O)N(C)C(C)c2cnccc2)c1	Cc1c(C)sc(S(=O)(=O)N(C)C(C)c2cnccc2)c1	Z1583545187	['Z1583545187', 'N,4,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]thiophene-2-sulfonamide', 'Z1583545187', 'N,4,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]thiophene-2-sulfonamide', None]	310.08097	2.8695000000000013	positive	enamdisc	pluskal_enamine_5007_P22_id
SFKKMRKUWIJXMY-UHFFFAOYSA-N	SFKKMRKUWIJXMY	NC(=O)C1(O)CCN(C(=O)C2(c3c(F)cc(F)cc3)CCC2)CC1	NC(=O)C1(O)CCN(C(=O)C2(c3c(F)cc(F)cc3)CCC2)CC1	Z2027266270	['Z2027266270', '1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-4-hydroxypiperidine-4-carboxamide', 'Z2027266270', '1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-4-hydroxypiperidine-4-carboxamide', None]	338.144199	1.1705899999999996	both	enamdisc	pluskal_enamine_5007_P22_id
PIXCABCRLQBRBZ-UHFFFAOYSA-N	PIXCABCRLQBRBZ	Cc1cc(NCc2nnc(-c3ccccc3)n2C)nc(C)n1	Cc1cc(NCc2nnc(-c3ccccc3)n2C)nc(C)n1	AKOS034146527	['AKOS034146527', 'Z3091624818', '2,6-dimethyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine', '2,6-dimethyl-N-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine', 'AKOS034146527', '2,6-dimethyl-N-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine', None]	294.159295	1.5762799999999997	positive	enamdisc	pluskal_enamine_5007_P22_id
UMEDMSMKXIDZAM-UHFFFAOYSA-N	UMEDMSMKXIDZAM	CC(C)n1cnc(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)c1	CC(C)n1cnc(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)c1	AKOS033717351	['AKOS033717351', 'Z1987141693', 'N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1-propan-2-ylimidazole-4-carboxamide', 'N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1-(propan-2-yl)-1H-imidazole-4-carboxamide', 'AKOS033717351', 'N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1-(propan-2-yl)-1H-imidazole-4-carboxamide', None]	354.205576	2.31808	positive	enamdisc	pluskal_enamine_5007_P22_id
IFXVUJDHUDTVQK-UHFFFAOYSA-N	IFXVUJDHUDTVQK	Cc1cc(C)c(S(=O)(=O)NCC(O)C(=O)O)cc1	Cc1cc(C)c(S(=O)(=O)NCC(O)C(=O)O)cc1	AKOS015508335	['AKOS015508335', '3-(2,4-dimethylbenzenesulfonamido)-2-hydroxypropanoic acid', 'AKOS015508335', '3-(2,4-dimethylbenzenesulfonamido)-2-hydroxypropanoic acid', None]	273.067094	-0.1901900000000001	negative	enamdisc	pluskal_enamine_5007_P22_id
LMTPOTIKYPKSKC-UHFFFAOYSA-N	LMTPOTIKYPKSKC	FC(F)(F)c1nn(-c2ccc(CNC3CCOCC3)cc2)cc1	FC(F)(F)c1nn(-c2ccc(CNC3CCOCC3)cc2)cc1	Z635890566	['Z635890566', 'N-({4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methyl)oxan-4-amine', 'Z635890566', 'N-({4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methyl)oxan-4-amine', None]	325.140197	2.8602700000000008	positive	enamdisc	pluskal_enamine_5007_P22_id
DWEQYONAQMKPHM-UHFFFAOYSA-N	DWEQYONAQMKPHM	Cc1nn(Cc2ccccc2)c(NC(=O)Cn2nc3CCCCCn3c2=O)c1	Cc1nn(Cc2ccccc2)c(NC(=O)Cn2nc3CCCCCn3c2=O)c1	Z339025186	['Z339025186', 'N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide', 'Z339025186', 'N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide', None]	380.196074	2.31827	both	enamdisc	pluskal_enamine_5007_P22_id
IDXGWBFVQMVCSL-UHFFFAOYSA-N	IDXGWBFVQMVCSL	NS(=O)(=O)c1cccc(CNC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1	NS(=O)(=O)c1cccc(CNC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1	Z435422592	['Z435422592', '3-[(1-benzyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3-sulfamoylphenyl)methyl]urea', 'Z435422592', '3-[(1-benzyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3-sulfamoylphenyl)methyl]urea', None]	475.167811	2.593040000000001	both	enamdisc	pluskal_enamine_5007_P22_id
XUOYAFBWRBBRIJ-UHFFFAOYSA-N	XUOYAFBWRBBRIJ	O=C(c1cscn1)N1CCN(c2ncccn2)CC1	O=C(c1cscn1)N1CCN(c2ncccn2)CC1	CHEMBL5009996	['CHEMBL5009996', 'AKOS012337431', 'Z1080460340', '2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine', 'CHEMBL5009996', '2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine', None]	275.084081	0.46018	positive	enamdisc	pluskal_enamine_5008_A3_id
YOGNAZOXIRGDNY-UHFFFAOYSA-N	YOGNAZOXIRGDNY	CC(=O)NCC1CCN(C(=O)c2c(C)cc(F)cc2)CC1	CC(=O)NCC1CCN(C(=O)c2c(C)cc(F)cc2)CC1	AKOS033367886	['AKOS033367886', 'Z1465597731', 'N-{[1-(4-fluoro-2-methylbenzoyl)piperidin-4-yl]methyl}acetamide', 'AKOS033367886', 'N-{[1-(4-fluoro-2-methylbenzoyl)piperidin-4-yl]methyl}acetamide', None]	292.158706	2.013	positive	enamdisc	pluskal_enamine_5008_A3_id
BATBMTIXIWPZKP-UHFFFAOYSA-N	BATBMTIXIWPZKP	CCc1ccc(C2CNCCN2C(=O)c2c3ccccn3c(C)n2)cc1	CCc1ccc(C2CNCCN2C(=O)c2c3ccccn3c(C)n2)cc1	Z2465400876	['Z2465400876', '2-(4-ethylphenyl)-1-{3-methylimidazo[1,5-a]pyridine-1-carbonyl}piperazine', 'Z2465400876', '2-(4-ethylphenyl)-1-{3-methylimidazo[1,5-a]pyridine-1-carbonyl}piperazine', None]	348.195011	2.558770000000001	positive	enamdisc	pluskal_enamine_5008_A3_id
DSCCURVSUQFXHJ-UHFFFAOYSA-N	DSCCURVSUQFXHJ	Cc1ncc(S(=O)(=O)N(C)CC(=O)O)s1	Cc1ncc(S(=O)(=O)N(C)CC(=O)O)s1	AKOS026060098	['AKOS026060098', '2-(N-methyl-2-methyl-1,3-thiazole-5-sulfonamido)acetic acid', 'AKOS026060098', '2-(N-methyl-2-methyl-1,3-thiazole-5-sulfonamido)acetic acid', None]	250.008199	-0.0061000000000002	both	enamdisc	pluskal_enamine_5008_A3_id
NTOLGOPYCBQDKG-UHFFFAOYSA-N	NTOLGOPYCBQDKG	COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1	COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1	AKOS033786803	['AKOS033786803', 'Z2178069093', '3-methoxy-N-[2-oxo-2-[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]amino]ethyl]benzamide', '2-[(3-methoxyphenyl)formamido]-N-[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]acetamide', 'AKOS033786803', '2-[(3-methoxyphenyl)formamido]-N-[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]acetamide', None]	375.179421	-0.149719999999998	both	enamdisc	pluskal_enamine_5008_A3_id
MKDGNVWMDQEWJC-UHFFFAOYSA-N	MKDGNVWMDQEWJC	O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1	O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1	Z1445537379	['Z1445537379', '2-Phenyl-3-(pyrazolo[1,5-a]pyridine-3-carbonylamino)propanoic acid', '2-phenyl-3-({pyrazolo[1,5-a]pyridin-3-yl}formamido)propanoic acid', 'Z1445537379', '2-phenyl-3-({pyrazolo[1,5-a]pyridin-3-yl}formamido)propanoic acid', None]	309.111341	1.6088699999999996	both	enamdisc	pluskal_enamine_5008_A3_id
VQBQZWJEHBJNBL-UHFFFAOYSA-N	VQBQZWJEHBJNBL	O=C(O)C1(NS(=O)(=O)c2cn(-c3ccccc3)nc2)CCOC1	O=C(O)C1(NS(=O)(=O)c2cn(-c3ccccc3)nc2)CCOC1	AKOS033725386	['AKOS033725386', '3-(1-phenyl-1H-pyrazole-4-sulfonamido)oxolane-3-carboxylic acid', 'AKOS033725386', '3-(1-phenyl-1H-pyrazole-4-sulfonamido)oxolane-3-carboxylic acid', None]	337.073242	0.0962799999999999	negative	enamdisc	pluskal_enamine_5008_A3_id
ZTKCCZQCIVDXSY-UHFFFAOYSA-N	ZTKCCZQCIVDXSY	Cc1c(S(=O)(=O)N2CC(C)(O)C2)cc(Br)s1	Cc1c(S(=O)(=O)N2CC(C)(O)C2)cc(Br)s1	AKOS018787133	['AKOS018787133', 'Z1392566326', '1-(5-Bromo-2-methylthiophen-3-yl)sulfonyl-3-methylazetidin-3-ol', '1-[(5-bromo-2-methylthiophen-3-yl)sulfonyl]-3-methylazetidin-3-ol', 'AKOS018787133', '1-[(5-bromo-2-methylthiophen-3-yl)sulfonyl]-3-methylazetidin-3-ol', None]	324.944197	1.4116	missing	enamdisc	pluskal_enamine_5008_A3_id
QYTQZPWBKOSSBM-UHFFFAOYSA-N	QYTQZPWBKOSSBM	Cn1cc(CNCC2(O)CCCc3ccccc32)c(-c2ccncc2)n1	Cn1cc(CNCC2(O)CCCc3ccccc32)c(-c2ccncc2)n1	Z1161554114	['Z1161554114', '1-[({[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1,2,3,4-tetrahydronaphthalen-1-ol', 'Z1161554114', '1-[({[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1,2,3,4-tetrahydronaphthalen-1-ol', None]	348.195011	2.25165	positive	enamdisc	pluskal_enamine_5008_A4_id
QBOSCQAPEGRWBE-UHFFFAOYSA-N	QBOSCQAPEGRWBE	Cc1ncc(C(=O)N2CCc3c(cco3)C2C(=O)O)[nH]1	Cc1ncc(C(=O)N2CCc3c(cco3)C2C(=O)O)[nH]1	5-(2-methyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid	['5-(2-methyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid']	275.090606	0.91648	both	enamdisc	pluskal_enamine_5008_A4_id
LXRIXSDMXHBSAB-UHFFFAOYSA-N	LXRIXSDMXHBSAB	O=C(NCC1(C(=O)O)CCC1)c1cc(=O)[nH]cc1	O=C(NCC1(C(=O)O)CCC1)c1cc(=O)[nH]cc1	1-{[(2-oxo-1,2-dihydropyridin-4-yl)formamido]methyl}cyclobutane-1-carboxylic acid	['1-{[(2-oxo-1,2-dihydropyridin-4-yl)formamido]methyl}cyclobutane-1-carboxylic acid']	250.095357	1.2047799999999995	both	enamdisc	pluskal_enamine_5008_A4_id
CEKHQASXVDMUBH-UHFFFAOYSA-N	CEKHQASXVDMUBH	COc1ccccc1N1CCC(NC(=O)C(C)OC)CC1	COc1ccccc1N1CCC(NC(=O)C(C)OC)CC1	AKOS034728954	['AKOS034728954', '2-methoxy-N-[1-(2-methoxyphenyl)piperidin-4-yl]propanamide', 'AKOS034728954', '2-methoxy-N-[1-(2-methoxyphenyl)piperidin-4-yl]propanamide', None]	292.178693	0.9720799999999998	positive	enamdisc	pluskal_enamine_5008_A4_id
WDDDLORSSBVVNB-UHFFFAOYSA-N	WDDDLORSSBVVNB	CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O	CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O	Z1401307700	['Z1401307700', '2,2-dimethyl-4-{7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraen-12-yl}-1lambda6-thiomorpholine-1,1-dione', 'Z1401307700', '2,2-dimethyl-4-{7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraen-12-yl}-1lambda6-thiomorpholine-1,1-dione', None]	337.091869	1.2749499999999998	positive	enamdisc	pluskal_enamine_5008_A4_id
WIEXZUYCSZVTRJ-UHFFFAOYSA-N	WIEXZUYCSZVTRJ	O=C(c1cnc(NCC2CC2)cc1)N1CCC(c2c[nH]c3c2cccn3)CC1	O=C(c1cnc(NCC2CC2)cc1)N1CCC(c2c[nH]c3c2cccn3)CC1	Z1938015687	['Z1938015687', 'N-(cyclopropylmethyl)-5-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine-1-carbonyl)pyridin-2-amine', 'Z1938015687', 'N-(cyclopropylmethyl)-5-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine-1-carbonyl)pyridin-2-amine', None]	375.20591	2.8811500000000008	positive	enamdisc	pluskal_enamine_5008_A4_id
WDUYEQYOYLNBHP-UHFFFAOYSA-N	WDUYEQYOYLNBHP	Cc1c(S(=O)(=O)N(C)Cc2cccs2)cc(C(=O)O)cc1	Cc1c(S(=O)(=O)N(C)Cc2cccs2)cc(C(=O)O)cc1	AKOS009054362	['AKOS009054362', 'Z133704356', '4-methyl-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid', '4-methyl-3-{methyl[(thiophen-2-yl)methyl]sulfamoyl}benzoic acid', 'AKOS009054362', '4-methyl-3-{methyl[(thiophen-2-yl)methyl]sulfamoyl}benzoic acid', None]	325.04425	2.30328	negative	enamdisc	pluskal_enamine_5008_A4_id
NAZOXZXNLKWLAL-UHFFFAOYSA-N	NAZOXZXNLKWLAL	Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1	Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1	AKOS033715884	['AKOS033715884', 'Z1983886814', '3-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]triazole-4-carboxamide', '1-methyl-N-{4-[(pyridin-4-yl)methoxy]phenyl}-1H-1,2,3-triazole-5-carboxamide', 'AKOS033715884', '1-methyl-N-{4-[(pyridin-4-yl)methoxy]phenyl}-1H-1,2,3-triazole-5-carboxamide', None]	309.122575	1.0889599999999993	both	enamdisc	pluskal_enamine_5008_A4_id
IRHMLSMMCMLMTA-UHFFFAOYSA-N	IRHMLSMMCMLMTA	Cc1nc2ccnn2c(C)c1C(=O)N1CCCC(c2ccccc2)CC1	Cc1nc2ccnn2c(C)c1C(=O)N1CCCC(c2ccccc2)CC1	Z1536814874	['Z1536814874', '1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-phenylazepane', 'Z1536814874', '1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-phenylazepane', None]	348.195011	3.3229900000000017	positive	enamdisc	pluskal_enamine_5008_A5_id
WBXALWNSGNLHQS-JTQLQIEISA-N	WBXALWNSGNLHQS	Cc1c(C(=O)NC(CC(C)C)C(=O)O)nccc1	Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)nccc1	AKOS017470079	['AKOS017470079', 'Z976635796', '(2S)-4-methyl-2-[(3-methylpyridine-2-carbonyl)amino]pentanoic acid', '(2S)-4-methyl-2-[(3-methylpyridin-2-yl)formamido]pentanoic acid', 'AKOS017470079', '(2S)-4-methyl-2-[(3-methylpyridin-2-yl)formamido]pentanoic acid', None]	250.131742	1.5097	both	enamdisc	pluskal_enamine_5008_A5_id
XSBUYYJVEFHAON-UHFFFAOYSA-N	XSBUYYJVEFHAON	Cc1c(CN2CCCC(C(C)(C)C)CC2)cc(C(=O)O)s1	Cc1c(CN2CCCC(C(C)(C)C)CC2)cc(C(=O)O)s1	AKOS019288733	"['AKOS019288733' 'Z1430552664'
 '4-[(4-Tert-butylazepan-1-yl)methyl]-5-methylthiophene-2-carboxylic acid']"	309.17625	4.238790000000003	positive	enamdisc	pluskal_enamine_5008_A5_id
LJOZAIXMMZRZLI-UHFFFAOYSA-N	LJOZAIXMMZRZLI	CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1	CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1	AKOS034713974	['AKOS034713974', 'Z933624394', 'N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-3,4-diethoxybenzamide', '3,4-diethoxy-N-(2-{octahydropyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)benzamide', 'AKOS034713974', '3,4-diethoxy-N-(2-{octahydropyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)benzamide', None]	375.215806	0.540870000000002	positive	enamdisc	pluskal_enamine_5008_A5_id
WITVCUHYTVLHDL-UHFFFAOYSA-N	WITVCUHYTVLHDL	O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1	O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1	Z1020543338	['Z1020543338', 'N-[(oxan-2-yl)methanesulfonyl]cyclopentanecarboxamide', 'Z1020543338', 'N-[(oxan-2-yl)methanesulfonyl]cyclopentanecarboxamide', None]	275.119129	1.1916999999999995	both	enamdisc	pluskal_enamine_5008_A5_id
OVSLRJAPZLRGIS-UHFFFAOYSA-N	OVSLRJAPZLRGIS	Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1	Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1	2-methyl-N-(oxepan-4-yl)-4-(trifluoromethyl)benzene-1-sulfonamide	['2-methyl-N-(oxepan-4-yl)-4-(trifluoromethyl)benzene-1-sulfonamide']	337.095949	2.643790000000001	negative	enamdisc	pluskal_enamine_5008_A5_id
ISFHUHKZTDCXAJ-UHFFFAOYSA-N	ISFHUHKZTDCXAJ	O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1	O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1	Z2698645475	['Z2698645475', 'N-cyclopropyl-2-{[2-(pyridin-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino}acetamide', 'Z2698645475', 'N-cyclopropyl-2-{[2-(pyridin-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino}acetamide', None]	325.099731	1.25475	both	enamdisc	pluskal_enamine_5008_A5_id
DSZOMTBUOVUSAB-UHFFFAOYSA-N	DSZOMTBUOVUSAB	CCC1(CO)CCN(C(=O)Nc2cc(OC)ccc2)CC1	CCC1(CO)CCN(C(=O)Nc2cc(OC)ccc2)CC1	AKOS033417039	['AKOS033417039', 'Z1545210477', '4-ethyl-4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide', 'AKOS033417039', '4-ethyl-4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide', None]	292.178693	1.86858	both	enamdisc	pluskal_enamine_5008_A5_id
NJHJRBNZPKOJLS-UHFFFAOYSA-N	NJHJRBNZPKOJLS	COCCn1nc(C)c(NC(=O)N2CCNC(=O)C2C)c1C	COCCn1nc(C)c(NC(=O)N2CCNC(=O)C2C)c1C	N-[1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide	['N-[1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide']	309.18009	0.0085100000000017	both	enamdisc	pluskal_enamine_5008_A6_id
GPRKICVOCWKSKU-UHFFFAOYSA-N	GPRKICVOCWKSKU	O=C(NC1CCN(C2CCCCC2)CC1)NC1C2CCOC2C12CCCC2	O=C(NC1CCN(C2CCCCC2)CC1)NC1C2CCOC2C12CCCC2	Z1514437148	"['Z1514437148', ""1-(1-cyclohexylpiperidin-4-yl)-3-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclopentan]-7-yl}urea"", 'Z1514437148', ""1-(1-cyclohexylpiperidin-4-yl)-3-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclopentan]-7-yl}urea"", None]"	375.288577	3.430400000000001	both	enamdisc	pluskal_enamine_5008_A6_id
RWPZKKDBABFVGK-UHFFFAOYSA-N	RWPZKKDBABFVGK	COC(C)(c1ccccc1)c1nc(-c2ccc(C)n(C)c2=O)no1	COC(C)(c1ccccc1)c1nc(-c2ccc(C)n(C)c2=O)no1	Z2878722155	['Z2878722155', '3-[5-(1-methoxy-1-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,6-dimethyl-1,2-dihydropyridin-2-one', 'Z2878722155', '3-[5-(1-methoxy-1-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,6-dimethyl-1,2-dihydropyridin-2-one', None]	325.142641	3.009360000000002	positive	enamdisc	pluskal_enamine_5008_A6_id
GWKFGVRQGIGQGL-USUYBEQLSA-N	GWKFGVRQGIGQGL	O=C(Nc1c2OCCOc2ccc1)NC1C2CNCC21	O=C(Nc1c2OCCOc2ccc1)NC1[C@H]2CNC[C@@H]12	AKOS032162882	['AKOS032162882', 'Z2354668853', '3-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)urea', 'AKOS032162882', '3-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)urea', None]	275.126991	-0.5083299999999993	positive	enamdisc	pluskal_enamine_5008_A6_id
JIHPVJXPXAPBKW-ZOBORPQBSA-N	JIHPVJXPXAPBKW	O=C(NCCC1CCCCC1O)NC1CC1c1ccco1	O=C(NCC[C@H]1CCCC[C@H]1O)N[C@H]1C[C@@H]1c1ccco1	3-[(1RS&,2RS&)-2-(furan-2-yl)cyclopropyl]-1-{2-[(1RS,2RS)-2-hydroxycyclohexyl]ethyl}urea	['3-[(1RS&,2RS&)-2-(furan-2-yl)cyclopropyl]-1-{2-[(1RS,2RS)-2-hydroxycyclohexyl]ethyl}urea']	292.178693	2.3211900000000005	positive	enamdisc	pluskal_enamine_5008_A6_id
CJJXPLAXBOOVEU-UHFFFAOYSA-N	CJJXPLAXBOOVEU	Cc1conc1C(=O)N1CCC2CCC(O)C1C2	Cc1conc1C(=O)N1CCC2CCC(O)C1C2	Z2865519447	['Z2865519447', '2-(4-methyl-1,2-oxazole-3-carbonyl)-2-azabicyclo[3.3.1]nonan-8-ol', 'Z2865519447', '2-(4-methyl-1,2-oxazole-3-carbonyl)-2-azabicyclo[3.3.1]nonan-8-ol', None]	250.131742	1.2491	positive	enamdisc	pluskal_enamine_5008_A6_id
OBPJDTSFKSAPCQ-UHFFFAOYSA-N	OBPJDTSFKSAPCQ	CNS(=O)(=O)C1CCN(C(=O)Nc2c(C(F)F)n(C)nc2)C1	CNS(=O)(=O)C1CCN(C(=O)Nc2c(C(F)F)n(C)nc2)C1	N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-3-(methylsulfamoyl)pyrrolidine-1-carboxamide	['N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-3-(methylsulfamoyl)pyrrolidine-1-carboxamide']	337.102017	0.0777800000000001	both	enamdisc	pluskal_enamine_5008_A6_id
GLJXTPVISPMXHL-UHFFFAOYSA-N	GLJXTPVISPMXHL	COc1c(OC)cc(C(C)NC(=O)CN2CCCCCCC2=O)cc1	COc1c(OC)cc(C(C)NC(=O)CN2CCCCCCC2=O)cc1	AKOS034345450	"['AKOS034345450' 'Z443415598'
 'N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxoazocan-1-yl)acetamide']"	348.204907	1.694169999999999	positive	enamdisc	pluskal_enamine_5008_A6_id
OBERXBLOYAOXPL-UHFFFAOYSA-N	OBERXBLOYAOXPL	CC1CN(C(=O)Cn2cc(Br)ccc2=O)Cc2ccccc2O1	CC1CN(C(=O)Cn2cc(Br)ccc2=O)Cc2ccccc2O1	Z2227609729	['Z2227609729', '5-bromo-1-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one', 'Z2227609729', '5-bromo-1-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one', None]	376.042255	2.8032700000000013	positive	enamdisc	pluskal_enamine_5008_A7_id
QERGBYAPFQELSY-UHFFFAOYSA-N	QERGBYAPFQELSY	COc1c(Cl)cc(C(NC(=O)CC2=CCCCC2)C(=O)O)cc1	COc1c(Cl)cc(C(NC(=O)CC2=CCCCC2)C(=O)O)cc1	AKOS027074008	['AKOS027074008', 'Z2296024653', '2-(3-chloro-4-methoxyphenyl)-2-[2-(cyclohex-1-en-1-yl)acetamido]acetic acid', 'AKOS027074008', '2-(3-chloro-4-methoxyphenyl)-2-[2-(cyclohex-1-en-1-yl)acetamido]acetic acid', None]	337.108086	2.9638800000000005	both	enamdisc	pluskal_enamine_5008_A7_id
OPMMTPHCEMVXGD-UHFFFAOYSA-N	OPMMTPHCEMVXGD	CC(NC(=O)c1c(C2CC2)occ1)C(=O)N(C)C	CC(NC(=O)c1c(C2CC2)occ1)C(=O)N(C)C	Z1986969593	['Z1986969593', '2-cyclopropyl-N-[1-(dimethylamino)-1-oxopropan-2-yl]furan-3-carboxamide', '2-[(2-cyclopropylfuran-3-yl)formamido]-N,N-dimethylpropanamide', 'Z1986969593', '2-[(2-cyclopropylfuran-3-yl)formamido]-N,N-dimethylpropanamide', None]	250.131742	1.25408	positive	enamdisc	pluskal_enamine_5008_A7_id
LULRVNZPVLKMMA-UHFFFAOYSA-N	LULRVNZPVLKMMA	O=C(C(O)C1CCOCC1)N1CCC(c2nnc3CCCCn32)CC1	O=C(C(O)C1CCOCC1)N1CCC(c2nnc3CCCCn32)CC1	Z1730342552	['Z1730342552', '2-hydroxy-2-(oxan-4-yl)-1-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one', 'Z1730342552', '2-hydroxy-2-(oxan-4-yl)-1-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one', None]	348.216141	0.9984799999999996	both	enamdisc	pluskal_enamine_5008_A7_id
CJOPEMBCMIJKBV-UHFFFAOYSA-N	CJOPEMBCMIJKBV	Cc1c(F)cc(CN2C(=O)CC3(CCCC3)C2=O)cc1	Cc1c(F)cc(CN2C(=O)CC3(CCCC3)C2=O)cc1	Z198238948	['Z198238948', '2-[(3-fluoro-4-methylphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione', 'Z198238948', '2-[(3-fluoro-4-methylphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione', None]	275.132157	2.844000000000001	missing	enamdisc	pluskal_enamine_5008_A7_id
XPCSWCRIHHFIQO-UHFFFAOYSA-N	XPCSWCRIHHFIQO	O=C1C(n2cc(CCCO)nn2)CCN1C1CCCCC1	O=C1C(n2cc(CCCO)nn2)CCN1C1CCCCC1	Z2846534309	['Z2846534309', '1-cyclohexyl-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]pyrrolidin-2-one', 'Z2846534309', '1-cyclohexyl-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]pyrrolidin-2-one', None]	292.189926	1.2543899999999992	positive	enamdisc	pluskal_enamine_5008_A7_id
LLOBAWOGGLOGKA-UHFFFAOYSA-N	LLOBAWOGGLOGKA	O=C(NC12CCCC1NCC2)c1ncc(Br)cn1	O=C(NC12CCCC1NCC2)c1ncc(Br)cn1	Z2901479223	['Z2901479223', '5-bromo-N-{octahydrocyclopenta[b]pyrrol-3a-yl}pyrimidine-2-carboxamide', 'Z2901479223', '5-bromo-N-{octahydrocyclopenta[b]pyrrol-3a-yl}pyrimidine-2-carboxamide', None]	310.042923	1.1987899999999996	positive	enamdisc	pluskal_enamine_5008_A7_id
VULQXYRSCCRTAA-AWEZNQCLSA-N	VULQXYRSCCRTAA	Cc1c(C(=O)N2Cc3ccccc3CC2C(N)=O)oc(C2CC2)n1	Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)oc(C2CC2)n1	AKOS034799384	['AKOS034799384', 'Z1676607367', '(3S)-2-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide', '(3S)-2-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'AKOS034799384', '(3S)-2-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	325.142641	1.6392699999999998	positive	enamdisc	pluskal_enamine_5008_A7_id
AQFQUKVNRUGTIE-UHFFFAOYSA-N	AQFQUKVNRUGTIE	CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21	CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21	AKOS019140090	['AKOS019140090', 'Z1413724068', '2-[1-(3,3-Dimethylbutanoyl)-2,3-dihydroindol-3-yl]acetic acid', '2-[1-(3,3-dimethylbutanoyl)-2,3-dihydro-1H-indol-3-yl]acetic acid', 'AKOS019140090', '2-[1-(3,3-dimethylbutanoyl)-2,3-dihydro-1H-indol-3-yl]acetic acid', None]	275.152144	2.5923800000000004	both	enamdisc	pluskal_enamine_5008_A8_id
UATDTKQVUBETSQ-UHFFFAOYSA-N	UATDTKQVUBETSQ	COc1cc(N2CCN(S(=O)(=O)c3c(C)[nH]nc3)CC2)ncc1	COc1cc(N2CCN(S(=O)(=O)c3c(C)[nH]nc3)CC2)ncc1	Z1176825014	['Z1176825014', '1-(4-methoxypyridin-2-yl)-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine', 'Z1176825014', '1-(4-methoxypyridin-2-yl)-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine', None]	337.12086	-0.3731199999999983	both	enamdisc	pluskal_enamine_5008_A8_id
ZOHRWCVWPANJSI-UHFFFAOYSA-N	ZOHRWCVWPANJSI	CC1COCCC1NC(=O)c1c(C2CC2)nco1	CC1COCCC1NC(=O)c1c(C2CC2)nco1	AKOS031841565	['AKOS031841565', 'Z2149829957', '4-cyclopropyl-N-(3-methyloxan-4-yl)-1,3-oxazole-5-carboxamide', 'AKOS031841565', '4-cyclopropyl-N-(3-methyloxan-4-yl)-1,3-oxazole-5-carboxamide', None]	250.131742	1.5973800000000002	missing	enamdisc	pluskal_enamine_5008_A8_id
XOCBOXCXVVTNMD-UHFFFAOYSA-N	XOCBOXCXVVTNMD	O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1	O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1	Z1180510739	['Z1180510739', 'N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', 'Z1180510739', 'N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', None]	348.227374	0.7836900000000002	both	enamdisc	pluskal_enamine_5008_A8_id
NPJNFFWJTZMSFB-UHFFFAOYSA-N	NPJNFFWJTZMSFB	O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1	O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1	Z748706818	"['Z748706818', ""N-(2-oxoazepan-3-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamide"", 'Z748706818', ""N-(2-oxoazepan-3-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamide"", None]"	376.139863	3.281460000000001	positive	enamdisc	pluskal_enamine_5008_A8_id
ZSIBPYQRBKTKDX-UHFFFAOYSA-N	ZSIBPYQRBKTKDX	O=C(c1nc2c(ccc(Cl)c2)s1)N1CCC(CO)CC1	O=C(c1nc2c(ccc(Cl)c2)s1)N1CCC(CO)CC1	[1-(5-chloro-1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methanol	['[1-(5-chloro-1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methanol']	310.054276	2.31107	positive	enamdisc	pluskal_enamine_5008_A8_id
NHCMCICDNZMUJR-WFASDCNBSA-N	NHCMCICDNZMUJR	CC(C)CCn1ccc(NC(=O)C23CNCC2COC3)n1	CC(C)CCn1ccc(NC(=O)[C@]23CNC[C@H]2COC3)n1	Z2488641468	['Z2488641468', 'rac-(3aR,6aR)-N-[1-(3-methylbutyl)-1H-pyrazol-3-yl]-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide', 'Z2488641468', 'rac-(3aR,6aR)-N-[1-(3-methylbutyl)-1H-pyrazol-3-yl]-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide', None]	292.189926	0.7230900000000002	positive	enamdisc	pluskal_enamine_5008_A8_id
SWGZPJPZKZUWHD-UHFFFAOYSA-N	SWGZPJPZKZUWHD	Cc1cc(C(=O)N2CCN(C3CC3)C(=O)C2)c(-n2cnnc2)cc1	Cc1cc(C(=O)N2CCN(C3CC3)C(=O)C2)c(-n2cnnc2)cc1	Z1974057050	['Z1974057050', '1-Cyclopropyl-4-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]piperazin-2-one', '1-cyclopropyl-4-[5-methyl-2-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-2-one', 'Z1974057050', '1-cyclopropyl-4-[5-methyl-2-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-2-one', None]	325.153875	0.7230899999999996	positive	enamdisc	pluskal_enamine_5008_A8_id
XORHHPLNEFSZLR-UHFFFAOYSA-N	XORHHPLNEFSZLR	CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1	CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1	Z1506261695	"['Z1506261695', ""2-Propan-2-ylsulfonyl-1-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylethanone"", ""1-{2,3-dihydrospiro[indene-1,2'-morpholin]-4'-yl}-2-(propane-2-sulfonyl)ethan-1-one"", 'Z1506261695', ""1-{2,3-dihydrospiro[indene-1,2'-morpholin]-4'-yl}-2-(propane-2-sulfonyl)ethan-1-one"", None]"	337.134779	1.4006799999999997	positive	enamdisc	pluskal_enamine_5008_A9_id
MCPKFXQWEDJMNX-UHFFFAOYSA-N	MCPKFXQWEDJMNX	COCCc1nc(CNc2c(C(N)=O)cc(Cl)cc2)no1	COCCc1nc(CNc2c(C(N)=O)cc(Cl)cc2)no1	Z2179121878	['Z2179121878', '5-chloro-2-({[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)benzamide', 'Z2179121878', '5-chloro-2-({[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)benzamide', None]	310.083268	1.078160000000001	positive	enamdisc	pluskal_enamine_5008_A9_id
DWFGYSDSZZHRKT-UHFFFAOYSA-N	DWFGYSDSZZHRKT	NS(=O)(=O)c1ccc(CCNC(=O)c2cc(C(=O)O)ncc2)cc1	NS(=O)(=O)c1ccc(CCNC(=O)c2cc(C(=O)O)ncc2)cc1	Z1443919624	['Z1443919624', '4-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}pyridine-2-carboxylic acid', 'Z1443919624', '4-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}pyridine-2-carboxylic acid', None]	349.073242	0.1275600000000009	both	enamdisc	pluskal_enamine_5008_A9_id
UGWYRHPBNQXRKM-UHFFFAOYSA-N	UGWYRHPBNQXRKM	CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1	CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1	Z737686722	['Z737686722', 'N-methyl-2-phenyl-2-({2-[4-(trifluoromethyl)phenyl]cyclopropyl}formamido)acetamide', 'Z737686722', 'N-methyl-2-phenyl-2-({2-[4-(trifluoromethyl)phenyl]cyclopropyl}formamido)acetamide', None]	376.139863	3.248270000000001	both	enamdisc	pluskal_enamine_5008_A9_id
KSYZNWLYIWERJB-UHFFFAOYSA-N	KSYZNWLYIWERJB	CCCCC(CC)COC(=O)c1c2cc[nH]c2ncn1	CCCCC(CC)COC(=O)c1c2cc[nH]c2ncn1	Z2589508049	['Z2589508049', '2-ethylhexyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate', 'Z2589508049', '2-ethylhexyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate', None]	275.163377	2.847970000000001	positive	enamdisc	pluskal_enamine_5008_A9_id
LXQULDXEBPHUHD-UHFFFAOYSA-N	LXQULDXEBPHUHD	CC(=O)NCc1cn(CC2CCC(C)CC2)nn1	CC(=O)NCc1cn(CC2CCC(C)CC2)nn1	Z2846361019	['Z2846361019', 'N-({1-[(4-methylcyclohexyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)acetamide', 'Z2846361019', 'N-({1-[(4-methylcyclohexyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)acetamide', None]	250.179361	1.6857899999999997	positive	enamdisc	pluskal_enamine_5008_A9_id
BPWASIXUGLIUIJ-UHFFFAOYSA-N	BPWASIXUGLIUIJ	Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O	Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O	3-(3-cyclopropyl-1-{pyrrolo[2,1-f][1,2,4]triazin-4-yl}pyrrolidin-2-yl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one	['3-(3-cyclopropyl-1-{pyrrolo[2,1-f][1,2,4]triazin-4-yl}pyrrolidin-2-yl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one']	325.165108	1.37906	positive	enamdisc	pluskal_enamine_5008_A9_id
OAPRFWXOTTXSCF-UHFFFAOYSA-N	OAPRFWXOTTXSCF	Cc1c(C(=O)NCc2ccc(C(=O)O)o2)ccc(Cl)c1	Cc1c(C(=O)NCc2ccc(C(=O)O)o2)ccc(Cl)c1	Z1947425568	['Z1947425568', '5-{[(4-chloro-2-methylphenyl)formamido]methyl}furan-2-carboxylic acid', 'Z1947425568', '5-{[(4-chloro-2-methylphenyl)formamido]methyl}furan-2-carboxylic acid', None]	293.045486	2.65078	both	enamdisc	pluskal_enamine_5008_A9_id
VCPLQMXIRSMFSO-UHFFFAOYSA-N	VCPLQMXIRSMFSO	Cn1ccc(Cn2cnc3c(sc(-c4ccccc4)c3)c2=O)cc1=O	Cn1ccc(Cn2cnc3c(sc(-c4ccccc4)c3)c2=O)cc1=O	Z654505744	['Z654505744', '1-methyl-4-({4-oxo-6-phenyl-3H,4H-thieno[3,2-d]pyrimidin-3-yl}methyl)-1,2-dihydropyridin-2-one', 'Z654505744', '1-methyl-4-({4-oxo-6-phenyl-3H,4H-thieno[3,2-d]pyrimidin-3-yl}methyl)-1,2-dihydropyridin-2-one', None]	349.088498	3.808630000000002	positive	enamdisc	pluskal_enamine_5008_A10_id
HSIXXJINGFPKQI-UHFFFAOYSA-N	HSIXXJINGFPKQI	COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1	COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1	923220-53-5	"['923220-53-5'
 '2-(3-methoxyphenoxy)-N-(2-morpholino-2-(thiophen-2-yl)ethyl)acetamide'
 '2-(3-methoxyphenoxy)-N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]acetamide'
 'starbld0004489' 'AKOS024474488' 'VU0492354-1' 'F2880-0337' 'Z608729826'
 '2-(3-methoxyphenoxy)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide']"	376.145678	1.3456699999999997	positive	enamdisc	pluskal_enamine_5008_A10_id
MVTOBJPZUIUFRK-UHFFFAOYSA-N	MVTOBJPZUIUFRK	Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1	Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1	AKOS034140892	['AKOS034140892', '4-methyl-3-{3-methyl-3H,4H,5H,5aH,6H,7H,8H,9H,9aH-imidazo[4,5-f]quinoline-6-carbonyl}phenol', 'AKOS034140892', '4-methyl-3-{3-methyl-3H,4H,5H,5aH,6H,7H,8H,9H,9aH-imidazo[4,5-f]quinoline-6-carbonyl}phenol', None]	325.179027	2.08747	both	enamdisc	pluskal_enamine_5008_A10_id
DIFOPWBQGQEDLI-UHFFFAOYSA-N	DIFOPWBQGQEDLI	O=C(Nc1cn(CC2CCCO2)nc1)c1cc2c(cc1)[nH]cc2	O=C(Nc1cn(CC2CCCO2)nc1)c1cc2c(cc1)[nH]cc2	AKOS033114847	['AKOS033114847', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1H-indole-5-carboxamide', 'AKOS033114847', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1H-indole-5-carboxamide', None]	310.142976	1.93196	both	enamdisc	pluskal_enamine_5008_A10_id
VDYGPCUVQHQXOX-UHFFFAOYSA-N	VDYGPCUVQHQXOX	COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1	COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1	AKOS033415132	['AKOS033415132', 'Z1543154884', 'N-[5-(hydroxymethyl)-2-methylphenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide', 'AKOS033415132', 'N-[5-(hydroxymethyl)-2-methylphenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide', None]	337.142641	1.7511499999999998	both	enamdisc	pluskal_enamine_5008_A10_id
ANIIAXSKASICPL-UHFFFAOYSA-N	ANIIAXSKASICPL	CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1	CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1	3-methyl-N-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-3-carboxamide	['3-methyl-N-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-3-carboxamide']	250.179361	1.4259799999999998	both	enamdisc	pluskal_enamine_5008_A10_id
QOYVWHZLNSTISZ-UHFFFAOYSA-N	QOYVWHZLNSTISZ	O=C(COCc1ccccn1)NC12CCCC1NCC2	O=C(COCc1ccccn1)NC12CCCC1NCC2	N-{octahydrocyclopenta[b]pyrrol-3a-yl}-2-[(pyridin-2-yl)methoxy]acetamide	['N-{octahydrocyclopenta[b]pyrrol-3a-yl}-2-[(pyridin-2-yl)methoxy]acetamide']	275.163377	0.94429	positive	enamdisc	pluskal_enamine_5008_A10_id
GXMLFQAJZHFXEC-UHFFFAOYSA-N	GXMLFQAJZHFXEC	Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)nco1	Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)nco1	AKOS034701303	['AKOS034701303', '5-methyl-N-{4-[(pyridin-4-yl)methyl]phenyl}-1,3-oxazole-4-carboxamide', 'AKOS034701303', '5-methyl-N-{4-[(pyridin-4-yl)methyl]phenyl}-1,3-oxazole-4-carboxamide', None]	293.116427	2.621670000000001	positive	enamdisc	pluskal_enamine_5008_A10_id
OAIMPYJGZIXLJE-WFASDCNBSA-N	OAIMPYJGZIXLJE	CC1CCC(O)CN1C(=O)c1nc2ccccc2cc1C1CC1	C[C@H]1CC[C@H](O)CN1C(=O)c1nc2ccccc2cc1C1CC1	rac-(3R,6R)-1-(3-cyclopropylquinoline-2-carbonyl)-6-methylpiperidin-3-ol	['rac-(3R,6R)-1-(3-cyclopropylquinoline-2-carbonyl)-6-methylpiperidin-3-ol']	310.168128	2.5597600000000007	positive	enamdisc	pluskal_enamine_5008_A11_id
CPKPAMYAIDCBAX-UHFFFAOYSA-N	CPKPAMYAIDCBAX	O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F	O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F	AKOS033670601	['AKOS033670601', 'Z1928036508', '2-(2,2-difluoroethyl)-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide', '1-(2,2-difluoroethyl)-N-[1-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxamide', 'AKOS033670601', '1-(2,2-difluoroethyl)-N-[1-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxamide', None]	376.157164	1.0283599999999986	both	enamdisc	pluskal_enamine_5008_A11_id
YJXVNZMZQFFFJI-UHFFFAOYSA-N	YJXVNZMZQFFFJI	O=C(O)C1CC2CCC1N2C(=O)c1cscc1	O=C(O)C1CC2CCC1N2C(=O)c1cscc1	AKOS014861531	"['AKOS014861531' 'Z1263719982'
 '7-(Thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid']"	251.061614	1.77109	both	enamdisc	pluskal_enamine_5008_A11_id
MNDMFVCEELCGEW-UHFFFAOYSA-N	MNDMFVCEELCGEW	Cc1cc(C)cc(C(C)NS(=O)(=O)c2cn(C)cn2)c1	Cc1cc(C)cc(C(C)NS(=O)(=O)c2cn(C)cn2)c1	Z1148928074	['Z1148928074', 'N-[1-(3,5-dimethylphenyl)ethyl]-1-methyl-1H-imidazole-4-sulfonamide', 'Z1148928074', 'N-[1-(3,5-dimethylphenyl)ethyl]-1-methyl-1H-imidazole-4-sulfonamide', None]	293.119798	1.8043	both	enamdisc	pluskal_enamine_5008_A11_id
XCGKYHKYOOQPLL-UHFFFAOYSA-N	XCGKYHKYOOQPLL	O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1	O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1	AKOS033718571	['AKOS033718571', 'Z1989941773', '1-(4-Cyclopropyl-1,3-thiazol-2-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea', '3-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea', 'AKOS033718571', '3-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea', None]	349.103102	2.45157	both	enamdisc	pluskal_enamine_5008_A11_id
WTGPDVPABCRKJN-UHFFFAOYSA-N	WTGPDVPABCRKJN	O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1	O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1	AKOS034088582	['AKOS034088582', 'Z2950383187', '(2,5-dicyclopropylfuran-3-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone', '1-(2,5-dicyclopropylfuran-3-carbonyl)-3-(1H-pyrazol-5-yl)piperidine', 'AKOS034088582', '1-(2,5-dicyclopropylfuran-3-carbonyl)-3-(1H-pyrazol-5-yl)piperidine', None]	325.179027	3.558460000000002	positive	enamdisc	pluskal_enamine_5008_A11_id
UZTJVERZDNGKOT-UHFFFAOYSA-N	UZTJVERZDNGKOT	Cc1nc(C(C)(C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)no1	Cc1nc(C(C)(C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)no1	4-tert-butyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]benzene-1-sulfonamide	['4-tert-butyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]benzene-1-sulfonamide']	337.146013	2.6169800000000008	positive	enamdisc	pluskal_enamine_5008_A11_id
CIEWZWDNKXWAPF-UHFFFAOYSA-N	CIEWZWDNKXWAPF	O=c1c2c(cnn1Cc1ccccn1)c1ccccc1[nH]2	O=c1c2c(cnn1Cc1ccccn1)c1ccccc1[nH]2	Z361118212	['Z361118212', '3-[(pyridin-2-yl)methyl]-3H,4H,5H-pyridazino[4,5-b]indol-4-one', 'Z361118212', '3-[(pyridin-2-yl)methyl]-3H,4H,5H-pyridazino[4,5-b]indol-4-one', None]	276.101111	2.30944	positive	enamdisc	pluskal_enamine_5008_A11_id
DWZUWVXUAAVXDE-UHFFFAOYSA-N	DWZUWVXUAAVXDE	CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2CCCCc2nn1C	CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2CCCCc2nn1C	Z2763051298	['Z2763051298', '4-(N-methyl-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-sulfonamido)benzoic acid', 'Z2763051298', '4-(N-methyl-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-sulfonamido)benzoic acid', None]	349.109627	1.16945	both	enamdisc	pluskal_enamine_5008_A12_id
KDSIVNGVSAXCFK-UHFFFAOYSA-N	KDSIVNGVSAXCFK	COc1c(NC(=O)NC2CC3CCCC(C2)N3C)cc(Cl)cc1	COc1c(NC(=O)NC2CC3CCCC(C2)N3C)cc(Cl)cc1	AKOS033230497	['AKOS033230497', 'Z1276785790', '3-(5-chloro-2-methoxyphenyl)-1-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}urea', 'AKOS033230497', '3-(5-chloro-2-methoxyphenyl)-1-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}urea', None]	337.155705	2.642380000000001	both	enamdisc	pluskal_enamine_5008_A12_id
IUFPVZQDOVUJOG-UHFFFAOYSA-N	IUFPVZQDOVUJOG	CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1	CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1	Z1015789194	['Z1015789194', 'N-{2-[cyclopropyl(ethyl)amino]ethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide', 'Z1015789194', 'N-{2-[cyclopropyl(ethyl)amino]ethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide', None]	325.179027	2.721160000000001	both	enamdisc	pluskal_enamine_5008_A12_id
YFDBWXDMSDDDET-UHFFFAOYSA-N	YFDBWXDMSDDDET	CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1	CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1	1457625-95-4	"['1457625-95-4'
 '1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid'
 'AKOS011374366' 'EN300-1717436' 'Z951184356'
 '1-[(4-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylicacid'
 '1-{[(4-fluorophenyl)methyl](methyl)carbamoyl}cyclopropane-1-carboxylic acid']"	251.095772	1.59419	both	enamdisc	pluskal_enamine_5008_A12_id
UTNCQBYOPGBHHA-UHFFFAOYSA-N	UTNCQBYOPGBHHA	CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1	CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1	Z1147946822	['Z1147946822', 'N-[4-(4-fluorophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide', 'Z1147946822', 'N-[4-(4-fluorophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide', None]	376.216221	2.787490000000001	both	enamdisc	pluskal_enamine_5008_A12_id
HPLSDEDZCURTPE-UHFFFAOYSA-N	HPLSDEDZCURTPE	COc1cccc(CNC(=O)NC2CC3CCC2O3)c1	COc1cccc(CNC(=O)NC2CC3CCC2O3)c1	1-[(3-methoxyphenyl)methyl]-3-{7-oxabicyclo[2.2.1]heptan-2-yl}urea	['1-[(3-methoxyphenyl)methyl]-3-{7-oxabicyclo[2.2.1]heptan-2-yl}urea']	276.147393	1.2971799999999996	positive	enamdisc	pluskal_enamine_5008_A12_id
LEXSBKGHHRKHIU-UHFFFAOYSA-N	LEXSBKGHHRKHIU	Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1	Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1	Z2911837856	['Z2911837856', '8-(4-methylfuran-2-amido)-5-oxaspiro[3.5]nonane-2-carboxylic acid', 'Z2911837856', '8-(4-methylfuran-2-amido)-5-oxaspiro[3.5]nonane-2-carboxylic acid', None]	293.126323	1.6207999999999998	both	enamdisc	pluskal_enamine_5008_A12_id
VRCSCJZAIMPACR-UHFFFAOYSA-N	VRCSCJZAIMPACR	CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1	CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1	AKOS033567112	['AKOS033567112', 'Z1726215153', 'N-(5-ethyl-2-methylpyrazol-3-yl)-2-(1-methylindol-3-yl)propanamide', 'N-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-2-(1-methyl-1H-indol-3-yl)propanamide', 'AKOS033567112', 'N-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-2-(1-methyl-1H-indol-3-yl)propanamide', None]	310.179361	2.29795	both	enamdisc	pluskal_enamine_5008_A12_id
YUQGPKVVUCJFOD-UHFFFAOYSA-N	YUQGPKVVUCJFOD	O=C(NCC1(N2CCOCC2)CCCCC1)C1CCCOC1	O=C(NCC1(N2CCOCC2)CCCCC1)C1CCCOC1	AKOS033025415	['AKOS033025415', 'Z1080859934', 'N-{[1-(morpholin-4-yl)cyclohexyl]methyl}oxane-3-carboxamide', 'AKOS033025415', 'N-{[1-(morpholin-4-yl)cyclohexyl]methyl}oxane-3-carboxamide', None]	310.225643	1.5642999999999991	positive	enamdisc	pluskal_enamine_5008_A13_id
VYQAVMMJDCJPBO-UHFFFAOYSA-N	VYQAVMMJDCJPBO	CCOC(C)C(=O)NC1CCN(c2ccccc2)C1=O	CCOC(C)C(=O)NC1CCN(c2ccccc2)C1=O	AKOS033125943	['AKOS033125943', 'Z1167357259', '2-ethoxy-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide', 'AKOS033125943', '2-ethoxy-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide', None]	276.147393	0.9524899999999994	positive	enamdisc	pluskal_enamine_5008_A13_id
JUIOIFAVYVITGQ-UHFFFAOYSA-N	JUIOIFAVYVITGQ	CC(NC(=O)NCc1nc(C(C)(C)C)co1)c1c(F)c(F)ccc1	CC(NC(=O)NCc1nc(C(C)(C)C)co1)c1c(F)c(F)ccc1	Z2972371346	['Z2972371346', '3-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[1-(2,3-difluorophenyl)ethyl]urea', 'Z2972371346', '3-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[1-(2,3-difluorophenyl)ethyl]urea', None]	337.160183	3.646570000000003	both	enamdisc	pluskal_enamine_5008_A13_id
RIZXWCMSSGRCEV-UHFFFAOYSA-N	RIZXWCMSSGRCEV	O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc(-n2cnnn2)c1	O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc(-n2cnnn2)c1	Z56679938	['Z56679938', '2-(4-chlorophenyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)benzenesulfonyl]acetamide', 'Z56679938', '2-(4-chlorophenyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)benzenesulfonyl]acetamide', None]	377.034938	1.0105699999999995	negative	enamdisc	pluskal_enamine_5008_A13_id
ZMLPVGPWHSYQIZ-UHFFFAOYSA-N	ZMLPVGPWHSYQIZ	COc1c(S(C)(=O)=O)ccc(C(C)NC(=O)c2nnc(C)cc2)c1	COc1c(S(C)(=O)=O)ccc(C(C)NC(=O)c2nnc(C)cc2)c1	Z3091949190	['Z3091949190', 'N-[1-(4-methanesulfonyl-3-methoxyphenyl)ethyl]-6-methylpyridazine-3-carboxamide', 'Z3091949190', 'N-[1-(4-methanesulfonyl-3-methoxyphenyl)ethyl]-6-methylpyridazine-3-carboxamide', None]	349.109627	0.9535699999999994	positive	enamdisc	pluskal_enamine_5008_A13_id
VMFPJRYWLUQHQW-UHFFFAOYSA-N	VMFPJRYWLUQHQW	Cc1nccn1-c1ncc(CNC(=O)c2cnccc2)cc1	Cc1nccn1-c1ncc(CNC(=O)c2cnccc2)cc1	AKOS034582894	['AKOS034582894', 'Z774852988', 'N-[[6-(2-methylimidazol-1-yl)pyridin-3-yl]methyl]pyridine-3-carboxamide', 'N-{[6-(2-methyl-1H-imidazol-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide', 'AKOS034582894', 'N-{[6-(2-methyl-1H-imidazol-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide', None]	293.12766	1.54658	both	enamdisc	pluskal_enamine_5008_A13_id
RDNYNVJNLDPNSX-UHFFFAOYSA-N	RDNYNVJNLDPNSX	O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1	O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1	Z2436983754	['Z2436983754', 'N-{4-[(pyridin-4-yl)methoxy]phenyl}-3-(pyrrolidin-3-yl)propanamide', 'Z2436983754', 'N-{4-[(pyridin-4-yl)methoxy]phenyl}-3-(pyrrolidin-3-yl)propanamide', None]	325.179027	2.09107	positive	enamdisc	pluskal_enamine_5008_A13_id
OXRWFNQDAGSOAQ-UHFFFAOYSA-N	OXRWFNQDAGSOAQ	O=C(O)CCC1CCN(C(=O)c2c[nH]nc2)CC1	O=C(O)CCC1CCN(C(=O)c2c[nH]nc2)CC1	AKOS011498943	"['AKOS011498943' 'Z963575514'
 '3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid']"	251.126991	1.0719899999999998	both	enamdisc	pluskal_enamine_5008_A13_id
RHFHDTXUZXKMCD-CFVMTHIKSA-N	RHFHDTXUZXKMCD	O=C(Nc1c(-c2ccccc2)cn[nH]1)C1CC2C=CC1CC2	O=C(Nc1c(-c2ccccc2)cn[nH]1)[C@H]1C[C@H]2C=C[C@@H]1CC2	rac-(1R,2R,4R)-N-(4-phenyl-1H-pyrazol-5-yl)bicyclo[2.2.2]oct-5-ene-2-carboxamide	['rac-(1R,2R,4R)-N-(4-phenyl-1H-pyrazol-5-yl)bicyclo[2.2.2]oct-5-ene-2-carboxamide']	293.152812	2.8568700000000007	positive	enamdisc	pluskal_enamine_5008_A14_id
NGXPQTQCFFIOSN-UHFFFAOYSA-N	NGXPQTQCFFIOSN	Cc1nc(NCc2ccccc2Cn2ccnc2)c2c(C)csc2n1	Cc1nc(NCc2ccccc2Cn2ccnc2)c2c(C)csc2n1	Z1724251326	['Z1724251326', 'N-({2-[(1H-imidazol-1-yl)methyl]phenyl}methyl)-2,5-dimethylthieno[2,3-d]pyrimidin-4-amine', 'Z1724251326', 'N-({2-[(1H-imidazol-1-yl)methyl]phenyl}methyl)-2,5-dimethylthieno[2,3-d]pyrimidin-4-amine', None]	349.136117	3.137170000000002	both	enamdisc	pluskal_enamine_5008_A14_id
AEPIZTKZFWKJOM-UHFFFAOYSA-N	AEPIZTKZFWKJOM	CC1(C)CCCN1C(=O)NCc1cc(C(=O)O)ccc1	CC1(C)CCCN1C(=O)NCc1cc(C(=O)O)ccc1	AKOS012521384	['AKOS012521384', 'Z1098921239', '3-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid', '3-{[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl}benzoic acid', 'AKOS012521384', '3-{[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl}benzoic acid', None]	276.147393	2.3593800000000007	both	enamdisc	pluskal_enamine_5008_A14_id
QBQOSKKVZZTXPS-UHFFFAOYSA-N	QBQOSKKVZZTXPS	Cc1c(C(=O)O)cc(S(=O)(=O)NCc2nncn2C)cn1	Cc1c(C(=O)O)cc(S(=O)(=O)NCc2nncn2C)cn1	Z2437080301	['Z2437080301', '2-Methyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]pyridine-3-carboxylic acid', '2-methyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]sulfamoyl}pyridine-3-carboxylic acid', 'Z2437080301', '2-methyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]sulfamoyl}pyridine-3-carboxylic acid', None]	311.068825	-0.5769199999999994	both	enamdisc	pluskal_enamine_5008_A14_id
YOFZUQLMRUOXCF-UHFFFAOYSA-N	YOFZUQLMRUOXCF	Cn1cc(C(=O)NCC2(O)CCCCCC2)cn1	Cn1cc(C(=O)NCC2(O)CCCCCC2)cn1	AKOS013767962	['AKOS013767962', 'Z1229977596', 'N-[(1-hydroxycycloheptyl)methyl]-1-methylpyrazole-4-carboxamide', 'N-[(1-hydroxycycloheptyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide', 'AKOS013767962', 'N-[(1-hydroxycycloheptyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide', None]	251.163377	1.1804899999999992	both	enamdisc	pluskal_enamine_5008_A14_id
LOTQLUUDWUIXRM-WMZOPIPTSA-N	LOTQLUUDWUIXRM	Cc1cc(C(=O)NC2CCOC2c2ccnn2CC2CC2)c(Cl)cc1F	Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccnn2CC2CC2)c(Cl)cc1F	rac-2-chloro-N-[(2R,3R)-2-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]oxolan-3-yl]-4-fluoro-5-methylbenzamide	['rac-2-chloro-N-[(2R,3R)-2-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]oxolan-3-yl]-4-fluoro-5-methylbenzamide']	377.130633	3.4898900000000026	both	enamdisc	pluskal_enamine_5008_A14_id
DTQAPBQGSNQUKG-UHFFFAOYSA-N	DTQAPBQGSNQUKG	Cn1nccc1C1CCN(C(=O)Nc2nc3c(cc2)CCC3)CC1	Cn1nccc1C1CCN(C(=O)Nc2nc3c(cc2)CCC3)CC1	Z2296006624	['Z2296006624', 'N-{5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide', 'Z2296006624', 'N-{5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide', None]	325.19026	2.17056	positive	enamdisc	pluskal_enamine_5008_A14_id
HXTDCFXIIKWAJK-UHFFFAOYSA-N	HXTDCFXIIKWAJK	CC1(C)NC(=O)N(CCCN2CCCc3c2c(F)cc(F)c3)C1=O	CC1(C)NC(=O)N(CCCN2CCCc3c2c(F)cc(F)c3)C1=O	AKOS008750104	['AKOS008750104', 'Z647478080', '3-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione', '3-[3-(6,8-difluoro-1,2,3,4-tetrahydroquinolin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione', 'AKOS008750104', '3-[3-(6,8-difluoro-1,2,3,4-tetrahydroquinolin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione', None]	337.160183	2.00258	positive	enamdisc	pluskal_enamine_5008_A14_id
NNIKFKGGFFEJIC-UHFFFAOYSA-N	NNIKFKGGFFEJIC	Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1	Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1	4-{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}phenol	['4-{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}phenol']	349.146013	1.5762900000000002	both	enamdisc	pluskal_enamine_5008_A15_id
LJAIHYWRVRPDQV-UHFFFAOYSA-N	LJAIHYWRVRPDQV	Cc1c(C(=O)N2CCCC(C)(O)CC2)cnn1C	Cc1c(C(=O)N2CCCC(C)(O)CC2)cnn1C	Z1939231569	['Z1939231569', '1-(1,5-dimethyl-1H-pyrazole-4-carbonyl)-4-methylazepan-4-ol', 'Z1939231569', '1-(1,5-dimethyl-1H-pyrazole-4-carbonyl)-4-methylazepan-4-ol', None]	251.163377	0.9961999999999998	positive	enamdisc	pluskal_enamine_5008_A15_id
UFUGOWGYSILVPI-UHFFFAOYSA-N	UFUGOWGYSILVPI	COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1	COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1	2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide	"['2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide' 'Z26'
 'MAT-POS-3b92565d-1' 'BDBM496414' 'Z1530718726']"	326.082205	2.751850000000001	both	enamdisc	pluskal_enamine_5008_A15_id
HJNNPIXNWKSRSK-UHFFFAOYSA-N	HJNNPIXNWKSRSK	Cc1c([N+](=O)[O-])ccc(N2CC3CCN(C)CC3C2)n1	Cc1c([N+](=O)[O-])ccc(N2CC3CCN(C)CC3C2)n1	AKOS033787872	['AKOS033787872', 'Z2180022130', '5-methyl-2-(6-methyl-5-nitropyridin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine', '2-methyl-6-{5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}-3-nitropyridine', 'AKOS033787872', '2-methyl-6-{5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}-3-nitropyridine', None]	276.158626	0.8701899999999998	positive	enamdisc	pluskal_enamine_5008_A15_id
LVTZHBFGTQDRSG-AWEZNQCLSA-N	LVTZHBFGTQDRSG	Cc1cc(C(=O)N2Cc3ccccc3CC2C(N)=O)cc(=O)[nH]1	Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1	AKOS034798240	['AKOS034798240', 'Z1609228024', '(3S)-2-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide', '(3S)-2-(2-hydroxy-6-methylpyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'AKOS034798240', '(3S)-2-(2-hydroxy-6-methylpyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	311.126991	1.41677	both	enamdisc	pluskal_enamine_5008_A15_id
OMTJKCFZIHUSQG-UHFFFAOYSA-N	OMTJKCFZIHUSQG	Cc1c(CC(=O)N2CC(C)CCCC2C)c(=O)[nH]c(=O)[nH]1	Cc1c(CC(=O)N2CC(C)CCCC2C)c(=O)[nH]c(=O)[nH]1	Z3190961038	['Z3190961038', '5-[2-(2,6-dimethylazepan-1-yl)-2-oxoethyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z3190961038', '5-[2-(2,6-dimethylazepan-1-yl)-2-oxoethyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	293.173942	2.6415800000000003	both	enamdisc	pluskal_enamine_5008_A15_id
MYKFYSOHVKFVDH-IROOXBOJSA-N	MYKFYSOHVKFVDH	OC1CC(Cn2cccn2)CC1NCc1ccnn1-c1ccccc1	O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccnn1-c1ccccc1	rac-(1R,2R)-2-{[(1-phenyl-1H-pyrazol-5-yl)methyl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol	['rac-(1R,2R)-2-{[(1-phenyl-1H-pyrazol-5-yl)methyl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol']	337.19026	1.7533799999999995	positive	enamdisc	pluskal_enamine_5008_A15_id
OJGDWMVJZVITJX-UHFFFAOYSA-N	OJGDWMVJZVITJX	CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1	CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1	Z1081333438	['Z1081333438', '5-chloro-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-(propan-2-yloxy)benzamide', 'Z1081333438', '5-chloro-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-(propan-2-yloxy)benzamide', None]	377.150619	3.8881600000000014	positive	enamdisc	pluskal_enamine_5008_A15_id
JGPCSHZZELZAGK-UHFFFAOYSA-N	JGPCSHZZELZAGK	O=C(NC1CC1)C1CCCN1C(=O)c1cc(C(F)(F)F)ccc1	O=C(NC1CC1)C1CCCN1C(=O)c1cc(C(F)(F)F)ccc1	AKOS034185380	['AKOS034185380', 'N-cyclopropyl-1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide', 'AKOS034185380', 'N-cyclopropyl-1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide', None]	326.124212	2.4791800000000004	both	enamdisc	pluskal_enamine_5008_A16_id
BXRHBXXSTLJLBT-OAHLLOKOSA-N	BXRHBXXSTLJLBT	CNC(=O)c1nc(C)c(C)c(N2CCC(NCC3(OC)CCOCC3)C2)n1	CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCC3(OC)CCOCC3)C2)n1	4-[(3R)-3-{[(4-methoxyoxan-4-yl)methyl]amino}pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide	['4-[(3R)-3-{[(4-methoxyoxan-4-yl)methyl]amino}pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide']	377.24269	0.2722000000000022	positive	enamdisc	pluskal_enamine_5008_A16_id
YRBDYCNQMILCGO-UHFFFAOYSA-N	YRBDYCNQMILCGO	CN1C(=O)c2c(cc(S(=O)(=O)NC3CCC(O)CC3)cc2)C1=O	CN1C(=O)c2c(cc(S(=O)(=O)NC3CCC(O)CC3)cc2)C1=O	Z1508234275	['Z1508234275', '2-methyl-1,3-dioxo-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-isoindole-5-sulfonamide', 'Z1508234275', '2-methyl-1,3-dioxo-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-isoindole-5-sulfonamide', None]	338.093643	0.2767699999999991	negative	enamdisc	pluskal_enamine_5008_A16_id
HPFPFADZZCXCME-UHFFFAOYSA-N	HPFPFADZZCXCME	CC(C)C1CN(C)CCN1C(=O)c1cnnn1C	CC(C)C1CN(C)CCN1C(=O)c1cnnn1C	Z1984049122	['Z1984049122', '(4-Methyl-2-propan-2-ylpiperazin-1-yl)-(3-methyltriazol-4-yl)methanone', '4-methyl-1-(1-methyl-1H-1,2,3-triazole-5-carbonyl)-2-(propan-2-yl)piperazine', 'Z1984049122', '4-methyl-1-(1-methyl-1H-1,2,3-triazole-5-carbonyl)-2-(propan-2-yl)piperazine', None]	251.17461	0.17259	positive	enamdisc	pluskal_enamine_5008_A16_id
YSEOVQXVZSGDRT-UHFFFAOYSA-N	YSEOVQXVZSGDRT	COCC1(CNc2cc(C)nc3ncnn23)CCCN1	COCC1(CNc2cc(C)nc3ncnn23)CCCN1	AKOS026818481	['AKOS026818481', 'Z2065675957', 'N-{[2-(methoxymethyl)pyrrolidin-2-yl]methyl}-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'AKOS026818481', 'N-{[2-(methoxymethyl)pyrrolidin-2-yl]methyl}-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', None]	276.169859	-0.0363099999999995	positive	enamdisc	pluskal_enamine_5008_A16_id
VYEBROKLYPUBSS-UHFFFAOYSA-N	VYEBROKLYPUBSS	CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1	CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1	AKOS033427303	['AKOS033427303', 'Z1558835189', 'N-[3-(2-methylpropanamido)phenyl]-3-(1H-1,2,4-triazol-5-yl)benzamide', 'AKOS033427303', 'N-[3-(2-methylpropanamido)phenyl]-3-(1H-1,2,4-triazol-5-yl)benzamide', None]	349.153875	2.1225499999999995	both	enamdisc	pluskal_enamine_5008_A16_id
BDSOPJXPSMVLHF-UHFFFAOYSA-N	BDSOPJXPSMVLHF	O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1	O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1	Z2982735168	['Z2982735168', 'N-{[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]methyl}cyclopropanesulfonamide', 'Z2982735168', 'N-{[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]methyl}cyclopropanesulfonamide', None]	294.078661	-0.1524300000000007	both	enamdisc	pluskal_enamine_5008_A16_id
DVKZCJGKASVTLS-UHFFFAOYSA-N	DVKZCJGKASVTLS	Cn1c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cccc1=O	Cn1c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cccc1=O	N-[4-(cyclopropylcarbamoyl)phenyl]-1-methyl-6-oxo-1,6-dihydropyridine-2-carboxamide	['N-[4-(cyclopropylcarbamoyl)phenyl]-1-methyl-6-oxo-1,6-dihydropyridine-2-carboxamide']	311.126991	1.9396599999999995	both	enamdisc	pluskal_enamine_5008_A16_id
YQQZVRUZJXDYHQ-UHFFFAOYSA-N	YQQZVRUZJXDYHQ	CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21	CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21	N-[2-(2,2-difluorocyclopentyl)ethyl]-N-({5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl}methyl)methanesulfonamide	['N-[2-(2,2-difluorocyclopentyl)ethyl]-N-({5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl}methyl)methanesulfonamide']	378.153718	1.32848	negative	enamdisc	pluskal_enamine_5008_A17_id
DKVSOVUOHBYGIH-ZDUSSCGKSA-N	DKVSOVUOHBYGIH	COC(=O)C(NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C	COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C	Z3290575246	['Z3290575246', 'methyl (2S)-3-methyl-2-[(2-phenyl-1,3-oxazol-5-yl)sulfonylamino]butanoate', 'methyl (2S)-3-methyl-2-(2-phenyl-1,3-oxazole-5-sulfonamido)butanoate', 'Z3290575246', 'methyl (2S)-3-methyl-2-(2-phenyl-1,3-oxazole-5-sulfonamido)butanoate', None]	338.093643	1.3294700000000002	both	enamdisc	pluskal_enamine_5008_A17_id
PJUNOYKRSWWXBR-UHFFFAOYSA-N	PJUNOYKRSWWXBR	O=C(NC1CCCCC1)N1CCN(C2CC2)CC1	O=C(NC1CCCCC1)N1CCN(C2CC2)CC1	AKOS027663156	"['AKOS027663156' 'Z988125410'
 'N-cyclohexyl-4-cyclopropylpiperazine-1-carboxamide']"	251.199762	1.8087	positive	enamdisc	pluskal_enamine_5008_A17_id
QLPIFNLSBRGCMM-HJWAUIETSA-N	QLPIFNLSBRGCMM	Cn1cc(CNC2CC(Cn3cc(Cl)cn3)CC2O)c(C2CC2)n1	Cn1cc(CN[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)c(C2CC2)n1	Z3686116371	['Z3686116371', 'rac-(1R,2R)-4-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-{[(3-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]amino}cyclopentan-1-ol', 'Z3686116371', 'rac-(1R,2R)-4-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-{[(3-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]amino}cyclopentan-1-ol', None]	349.166938	1.96728	both	enamdisc	pluskal_enamine_5008_A17_id
OOQDJONZWGJVOI-UHFFFAOYSA-N	OOQDJONZWGJVOI	O=C(c1c[nH]nc1)N1CCC(S(=O)(=O)N2CCCCC2)CC1	O=C(c1c[nH]nc1)N1CCC(S(=O)(=O)N2CCCCC2)CC1	Z2963133373	['Z2963133373', '4-(piperidine-1-sulfonyl)-1-(1H-pyrazole-4-carbonyl)piperidine', 'Z2963133373', '4-(piperidine-1-sulfonyl)-1-(1H-pyrazole-4-carbonyl)piperidine', None]	326.141262	0.7752899999999998	both	enamdisc	pluskal_enamine_5008_A17_id
GVGGZBRUUQZCKJ-UHFFFAOYSA-N	GVGGZBRUUQZCKJ	CC(C)Oc1c(C(=O)Nc2cc3c(cc2)NC(=O)C3)cccn1	CC(C)Oc1c(C(=O)Nc2cc3c(cc2)NC(=O)C3)cccn1	Z2115981945	['Z2115981945', 'N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(propan-2-yloxy)pyridine-3-carboxamide', 'Z2115981945', 'N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(propan-2-yloxy)pyridine-3-carboxamide', None]	311.126991	1.2826499999999998	positive	enamdisc	pluskal_enamine_5008_A17_id
CAPNHJSFYUXONZ-UHFFFAOYSA-N	CAPNHJSFYUXONZ	CC1CC(Nc2ncc3NC(=O)CSc3n2)CCC1O	CC1CC(Nc2ncc3NC(=O)CSc3n2)CCC1O	Z4228716171	['Z4228716171', '2-[(4-hydroxy-3-methylcyclohexyl)amino]-5H,6H,7H-pyrimido[4,5-b][1,4]thiazin-6-one', 'Z4228716171', '2-[(4-hydroxy-3-methylcyclohexyl)amino]-5H,6H,7H-pyrimido[4,5-b][1,4]thiazin-6-one', None]	294.115047	0.6129700000000002	positive	enamdisc	pluskal_enamine_5008_A17_id
AJPCHGPNUQPMTP-OAHLLOKOSA-N	AJPCHGPNUQPMTP	CN(C(=O)C(N)CCc1ccccc1)C1CCOCC1	CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1	Z3073923639	['Z3073923639', '(2R)-2-amino-N-methyl-N-(oxan-4-yl)-4-phenylbutanamide', 'Z3073923639', '(2R)-2-amino-N-methyl-N-(oxan-4-yl)-4-phenylbutanamide', None]	276.183778	1.529189999999999	positive	enamdisc	pluskal_enamine_5008_A17_id
IHWBYDKEMDTBJW-UHFFFAOYSA-N	IHWBYDKEMDTBJW	CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1	CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1	Z2065643401	['Z2065643401', '1-(4-tert-butylbenzoyl)-1,4-diazepan-6-ol', 'Z2065643401', '1-(4-tert-butylbenzoyl)-1,4-diazepan-6-ol', None]	276.183778	1.2809799999999996	positive	enamdisc	pluskal_enamine_5008_A18_id
UWRXWHOTNLDVIN-UHFFFAOYSA-N	UWRXWHOTNLDVIN	O=C(C1CCCCN1C(=O)c1cccs1)N1CCC(C2OCCO2)CC1	O=C(C1CCCCN1C(=O)c1cccs1)N1CCC(C2OCCO2)CC1	AKOS032995449	['AKOS032995449', 'Z1030542068', '4-(1,3-dioxolan-2-yl)-1-[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]piperidine', 'AKOS032995449', '4-(1,3-dioxolan-2-yl)-1-[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]piperidine', None]	378.161328	2.29959	missing	enamdisc	pluskal_enamine_5008_A18_id
AQYORPXRDZNDLT-ZBFHGGJFSA-N	AQYORPXRDZNDLT	CC1CCC(O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12	C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12	rac-(2R,5S)-5-hydroxy-2-methyl-N-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxamide	['rac-(2R,5S)-5-hydroxy-2-methyl-N-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxamide']	349.179027	3.0229500000000016	both	enamdisc	pluskal_enamine_5008_A18_id
FQNBFMDMVVJNMX-UHFFFAOYSA-N	FQNBFMDMVVJNMX	COc1ncc(NC(=O)NCC(=O)N2CCOCC2)cc1	COc1ncc(NC(=O)NCC(=O)N2CCOCC2)cc1	Z1601676195	['Z1601676195', '1-(6-Methoxypyridin-3-yl)-3-(2-morpholin-4-yl-2-oxoethyl)urea', '3-(6-methoxypyridin-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]urea', 'Z1601676195', '3-(6-methoxypyridin-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]urea', None]	294.132805	-0.7725199999999997	both	enamdisc	pluskal_enamine_5008_A18_id
SPTKIADOTULMPI-UHFFFAOYSA-N	SPTKIADOTULMPI	CCOc1cccc(NC(=O)NC2CCN(c3ccccn3)C2)c1	CCOc1cccc(NC(=O)NC2CCN(c3ccccn3)C2)c1	AKOS033384537	['AKOS033384537', 'Z1506408409', '1-(3-ethoxyphenyl)-3-[1-(pyridin-2-yl)pyrrolidin-3-yl]urea', 'AKOS033384537', '1-(3-ethoxyphenyl)-3-[1-(pyridin-2-yl)pyrrolidin-3-yl]urea', None]	326.174276	1.6570699999999998	both	enamdisc	pluskal_enamine_5008_A18_id
MHPTVCCXIYSQTC-VXGBXAGGSA-N	MHPTVCCXIYSQTC	NC1c2ccccc2CC1NS(=O)(=O)C1CC1	N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)C1CC1	CHEMBL5021403	['CHEMBL5021403', 'Z2932002997', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]cyclopropanesulfonamide', 'CHEMBL5021403', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]cyclopropanesulfonamide', None]	252.093249	0.58348	positive	enamdisc	pluskal_enamine_5008_A18_id
WYOZEMXKZGKXTP-UHFFFAOYSA-N	WYOZEMXKZGKXTP	O=C1CCCc2c(ccc(S(=O)(=O)NC3CCC(O)CC3)c2)N1	O=C1CCCc2c(ccc(S(=O)(=O)NC3CCC(O)CC3)c2)N1	Z1508233470	['Z1508233470', '2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide', 'Z1508233470', '2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide', None]	338.130028	0.99987	negative	enamdisc	pluskal_enamine_5008_A18_id
JEVGARRJKRWBFC-UHFFFAOYSA-N	JEVGARRJKRWBFC	Cc1cc(NC2CCN(c3cc([N+](=O)[O-])ccc3)C2=O)ccc1	Cc1cc(NC2CCN(c3cc([N+](=O)[O-])ccc3)C2=O)ccc1	Z1166208813	['Z1166208813', '3-[(3-methylphenyl)amino]-1-(3-nitrophenyl)pyrrolidin-2-one', 'Z1166208813', '3-[(3-methylphenyl)amino]-1-(3-nitrophenyl)pyrrolidin-2-one', None]	311.126991	1.92408	positive	enamdisc	pluskal_enamine_5008_A18_id
SWOCJTPEMFIVIE-UHFFFAOYSA-N	SWOCJTPEMFIVIE	CC(NC(=O)c1c(Cl)cccn1)C1CCCC1	CC(NC(=O)c1c(Cl)cccn1)C1CCCC1	3-chloro-N-(1-cyclopentylethyl)pyridine-2-carboxamide	['3-chloro-N-(1-cyclopentylethyl)pyridine-2-carboxamide']	252.102941	2.9887900000000016	positive	enamdisc	pluskal_enamine_5008_A19_id
BLSLIWHQTQRALQ-UHFFFAOYSA-N	BLSLIWHQTQRALQ	CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1	CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1	AKOS034561160	['AKOS034561160', 'Z742051236', '1-N-(2-fluorophenyl)-3-N-[2-(2-methylpropanoylamino)ethyl]piperidine-1,3-dicarboxamide', 'N1-(2-fluorophenyl)-N3-[2-(2-methylpropanamido)ethyl]piperidine-1,3-dicarboxamide', 'AKOS034561160', 'N1-(2-fluorophenyl)-N3-[2-(2-methylpropanamido)ethyl]piperidine-1,3-dicarboxamide', None]	378.206719	1.5773899999999994	both	enamdisc	pluskal_enamine_5008_A19_id
RAUQGVPHRHGUGF-UHFFFAOYSA-N	RAUQGVPHRHGUGF	O=C(Nc1cnc(CC2CC2)nc1)c1cc(=O)[nH]c(C2CC2)n1	O=C(Nc1cnc(CC2CC2)nc1)c1cc(=O)[nH]c(C2CC2)n1	Z2499124360	['Z2499124360', '2-cyclopropyl-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'Z2499124360', '2-cyclopropyl-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide', None]	311.138225	1.99725	both	enamdisc	pluskal_enamine_5008_A19_id
KCPSMHYGOBANBG-UHFFFAOYSA-N	KCPSMHYGOBANBG	CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1	CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1	Z1124149830	['Z1124149830', '1-acetyl-N-(3,4-dimethylbenzenesulfonyl)piperidine-3-carboxamide', 'Z1124149830', '1-acetyl-N-(3,4-dimethylbenzenesulfonyl)piperidine-3-carboxamide', None]	338.130028	1.1494100000000005	both	enamdisc	pluskal_enamine_5008_A19_id
XWYLUOVECIPRGF-HIFRSBDPSA-N	XWYLUOVECIPRGF	Cc1cc(CCNC(=O)C23CCCC2NCC3)nn1C	Cc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)nn1C	Z3135431302	['Z3135431302', 'rac-(3aR,6aS)-N-[2-(1,5-dimethyl-1H-pyrazol-3-yl)ethyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide', 'Z3135431302', 'rac-(3aR,6aS)-N-[2-(1,5-dimethyl-1H-pyrazol-3-yl)ethyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide', None]	276.195011	0.8099999999999996	positive	enamdisc	pluskal_enamine_5008_A19_id
DNIPJVLCLWCILQ-UHFFFAOYSA-N	DNIPJVLCLWCILQ	COC1(C)CCN(C(=O)c2cc(Nc3nccnc3)ccc2)CC1	COC1(C)CCN(C(=O)c2cc(Nc3nccnc3)ccc2)CC1	Z1591652669	['Z1591652669', 'N-[3-(4-methoxy-4-methylpiperidine-1-carbonyl)phenyl]pyrazin-2-amine', 'Z1591652669', 'N-[3-(4-methoxy-4-methylpiperidine-1-carbonyl)phenyl]pyrazin-2-amine', None]	326.174276	2.0453699999999992	both	enamdisc	pluskal_enamine_5008_A19_id
RIXJDFCUDUCSJK-UHFFFAOYSA-N	RIXJDFCUDUCSJK	CC1(C)CN(CCNC(=O)C2CC(=O)Nc3c2ccc(F)c3)CCO1	CC1(C)CN(CCNC(=O)C2CC(=O)Nc3c2ccc(F)c3)CCO1	AKOS034783097	['AKOS034783097', 'Z993533230', 'N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide', 'AKOS034783097', 'N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide', None]	349.18017	1.04318	both	enamdisc	pluskal_enamine_5008_A19_id
OVPYEILELIQOAW-UHFFFAOYSA-N	OVPYEILELIQOAW	Cc1cc(Nc2c(C)n(C)nc2C)nc(-c2cnccc2)n1	Cc1cc(Nc2c(C)n(C)nc2C)nc(-c2cnccc2)n1	AKOS034653674	['AKOS034653674', 'Z883117970', '6-methyl-2-(pyridin-3-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-4-amine', 'AKOS034653674', '6-methyl-2-(pyridin-3-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-4-amine', None]	294.159295	1.63559	positive	enamdisc	pluskal_enamine_5008_A19_id
RBIVGUHGXUFLSH-UHFFFAOYSA-N	RBIVGUHGXUFLSH	Cc1c(C(=O)NCC(CC2CC2)C(=O)O)ocn1	Cc1c(C(=O)NCC(CC2CC2)C(=O)O)ocn1	AKOS033925841	['AKOS033925841', '2-(cyclopropylmethyl)-3-[(4-methyl-1,3-oxazol-5-yl)formamido]propanoic acid', 'AKOS033925841', '2-(cyclopropylmethyl)-3-[(4-methyl-1,3-oxazol-5-yl)formamido]propanoic acid', None]	252.111007	1.1043	negative	enamdisc	pluskal_enamine_5008_A20_id
BWCHPDHVLDUUFL-UHFFFAOYSA-N	BWCHPDHVLDUUFL	Cc1cc(C(=O)NCc2nnc3CC(C(F)(F)F)CCn23)ccc1	Cc1cc(C(=O)NCc2nnc3CC(C(F)(F)F)CCn23)ccc1	AKOS034061278	['AKOS034061278', '3-methyl-N-{[7-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}benzamide', 'AKOS034061278', '3-methyl-N-{[7-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}benzamide', None]	338.135446	2.4223800000000004	both	enamdisc	pluskal_enamine_5008_A20_id
QWAMZISOADVETC-UHFFFAOYSA-N	QWAMZISOADVETC	CC(C)c1ccc(C(=O)N2CCN(c3cccc4nncn34)CC2)cc1	CC(C)c1ccc(C(=O)N2CCN(c3cccc4nncn34)CC2)cc1	1-[4-(propan-2-yl)benzoyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-5-yl}piperazine	['1-[4-(propan-2-yl)benzoyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-5-yl}piperazine']	349.19026	2.11086	positive	enamdisc	pluskal_enamine_5008_A20_id
ZWRBXPWLJNZOCW-JKSUJKDBSA-N	ZWRBXPWLJNZOCW	CCC(=O)N1CC2OC(=O)N(C3CCN(CC(=O)N(C)C4CC4)CC3)C2C1	CCC(=O)N1C[C@H]2OC(=O)N(C3CCN(CC(=O)N(C)C4CC4)CC3)[C@H]2C1	rac-2-{4-[(3aR,6aS)-2-oxo-5-propanoyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-3-yl]piperidin-1-yl}-N-cyclopropyl-N-methylacetamide	['rac-2-{4-[(3aR,6aS)-2-oxo-5-propanoyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-3-yl]piperidin-1-yl}-N-cyclopropyl-N-methylacetamide']	378.226705	0.5132000000000019	both	enamdisc	pluskal_enamine_5008_A20_id
OELSNPMMECIGJF-UHFFFAOYSA-N	OELSNPMMECIGJF	O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1	O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1	Z1042908188	['Z1042908188', '4-(2-benzylpiperidine-1-carbonyl)benzene-1,3-diol', 'Z1042908188', '4-(2-benzylpiperidine-1-carbonyl)benzene-1,3-diol', None]	311.152144	2.30096	both	enamdisc	pluskal_enamine_5008_A20_id
LYXFSFUUXONLER-UHFFFAOYSA-N	LYXFSFUUXONLER	CC(C)c1nccc(N2CCN(C(=O)c3cc(O)ccc3)CC2)n1	CC(C)c1nccc(N2CCN(C(=O)c3cc(O)ccc3)CC2)n1	Z1173454470	['Z1173454470', '3-{4-[2-(propan-2-yl)pyrimidin-4-yl]piperazine-1-carbonyl}phenol', 'Z1173454470', '3-{4-[2-(propan-2-yl)pyrimidin-4-yl]piperazine-1-carbonyl}phenol', None]	326.174276	1.31556	both	enamdisc	pluskal_enamine_5008_A20_id
OFIAUZWGHJMQOI-UHFFFAOYSA-N	OFIAUZWGHJMQOI	Cc1nnc(C2CN(C(=O)NCC3CCCC3)CCO2)o1	Cc1nnc(C2CN(C(=O)NCC3CCCC3)CCO2)o1	Z1900146660	['Z1900146660', 'N-(cyclopentylmethyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carboxamide', 'Z1900146660', 'N-(cyclopentylmethyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carboxamide', None]	294.169191	1.5416999999999998	positive	enamdisc	pluskal_enamine_5008_A20_id
VVAFHKUZFZVGJI-UHFFFAOYSA-N	VVAFHKUZFZVGJI	CC(CNC(=O)c1ncc2CCCCn21)N1CCCC1	CC(CNC(=O)c1ncc2CCCCn21)N1CCCC1	Z2767656245	['Z2767656245', 'N-[2-(pyrrolidin-1-yl)propyl]-5H,6H,7H,8H-imidazo[1,5-a]pyridine-3-carboxamide', 'Z2767656245', 'N-[2-(pyrrolidin-1-yl)propyl]-5H,6H,7H,8H-imidazo[1,5-a]pyridine-3-carboxamide', None]	276.195011	1.3240799999999997	positive	enamdisc	pluskal_enamine_5008_A20_id
BSASMHOWFQEYPP-UHFFFAOYSA-N	BSASMHOWFQEYPP	Cc1ccccc1CN(C)C(=O)c1nc(N2CCOCC2)ncc1	Cc1ccccc1CN(C)C(=O)c1nc(N2CCOCC2)ncc1	AKOS033984596	['AKOS033984596', 'Z2697562667', 'N-methyl-N-[(2-methylphenyl)methyl]-2-morpholin-4-ylpyrimidine-4-carboxamide', 'N-methyl-N-[(2-methylphenyl)methyl]-2-(morpholin-4-yl)pyrimidine-4-carboxamide', 'AKOS033984596', 'N-methyl-N-[(2-methylphenyl)methyl]-2-(morpholin-4-yl)pyrimidine-4-carboxamide', None]	326.174276	1.3490799999999998	positive	enamdisc	pluskal_enamine_5008_A21_id
XYLRBEPWPSWXAV-UHFFFAOYSA-N	XYLRBEPWPSWXAV	COc1cc(NC(=O)CNC(C)=O)c(OC)cc1	COc1cc(NC(=O)CNC(C)=O)c(OC)cc1	AKOS027590684	['AKOS027590684', 'Z32432033', 'N-(2,5-dimethoxyphenyl)-2-acetamidoacetamide', 'AKOS027590684', 'N-(2,5-dimethoxyphenyl)-2-acetamidoacetamide', None]	252.111007	-0.5270299999999986	negative	enamdisc	pluskal_enamine_5008_A21_id
YLFPQWRRSSBRLH-UHFFFAOYSA-N	YLFPQWRRSSBRLH	Cc1cc2c(nc1)n(CC(=O)NCCN1CCc3ccccc3C1)nc2	Cc1cc2c(nc1)n(CC(=O)NCCN1CCc3ccccc3C1)nc2	AKOS034105615	['AKOS034105615', 'Z2969114199', 'N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(5-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide', '2-{5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide', 'AKOS034105615', '2-{5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide', None]	349.19026	1.3216699999999997	positive	enamdisc	pluskal_enamine_5008_A21_id
CGTODQHYKNPNLC-UHFFFAOYSA-N	CGTODQHYKNPNLC	COCC(C)NC(=O)N1CCC(Cc2ccc(F)cc2)C1	COCC(C)NC(=O)N1CCC(Cc2ccc(F)cc2)C1	Z1236536532	"['Z1236536532'
 '3-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrrolidine-1-carboxamide']"	294.174356	2.3798900000000005	positive	enamdisc	pluskal_enamine_5008_A21_id
AUTHJYOCFWXIAB-UHFFFAOYSA-N	AUTHJYOCFWXIAB	CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1	CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1	AKOS033161529	['AKOS033161529', 'Z1203075861', '4-ethoxy-3-methoxy-N-[3-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', 'AKOS033161529', '4-ethoxy-3-methoxy-N-[3-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', None]	338.13789	1.3911399999999994	both	enamdisc	pluskal_enamine_5008_A21_id
FXQKIDXOFXQOAB-UHFFFAOYSA-N	FXQKIDXOFXQOAB	O=C(O)c1csc(CCNC(=O)c2ccccn2)n1	O=C(O)c1csc(CCNC(=O)c2ccccn2)n1	AKOS015718588	['AKOS015718588', 'Z1274466897', '2-{2-[(pyridin-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', 'AKOS015718588', '2-{2-[(pyridin-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', None]	277.052112	1.04467	both	enamdisc	pluskal_enamine_5008_A21_id
IBQWKUGDYRIYDD-UHFFFAOYSA-N	IBQWKUGDYRIYDD	Cc1c(C2CCN(c3c4cccc(F)c4ncn3)CC2)cn[nH]1	Cc1c(C2CCN(c3c4cccc(F)c4ncn3)CC2)cn[nH]1	Z2093418953	['Z2093418953', '8-fluoro-4-[4-(3-methyl-1H-pyrazol-4-yl)piperidin-1-yl]quinazoline', 'Z2093418953', '8-fluoro-4-[4-(3-methyl-1H-pyrazol-4-yl)piperidin-1-yl]quinazoline', None]	311.154624	2.26597	positive	enamdisc	pluskal_enamine_5008_A21_id
QBGLHHXRPVOGLG-UHFFFAOYSA-N	QBGLHHXRPVOGLG	CCCN1CCN(c2c(F)cc(S(N)(=O)=O)cc2Br)CC1	CCCN1CCN(c2c(F)cc(S(N)(=O)=O)cc2Br)CC1	Z1863730176	['Z1863730176', '3-bromo-5-fluoro-4-(4-propylpiperazin-1-yl)benzene-1-sulfonamide', 'Z1863730176', '3-bromo-5-fluoro-4-(4-propylpiperazin-1-yl)benzene-1-sulfonamide', None]	379.036538	1.2789800000000002	positive	enamdisc	pluskal_enamine_5008_A21_id
BCBCNVYGCFYUOK-UHFFFAOYSA-N	BCBCNVYGCFYUOK	CC(C)N(C(=O)COc1c(C(N)=O)cc(Cl)cc1)C1CCCC1	CC(C)N(C(=O)COc1c(C(N)=O)cc(Cl)cc1)C1CCCC1	Z654050944	['Z654050944', '5-chloro-2-{[cyclopentyl(propan-2-yl)carbamoyl]methoxy}benzamide', 'Z654050944', '5-chloro-2-{[cyclopentyl(propan-2-yl)carbamoyl]methoxy}benzamide', None]	338.13972	2.4801800000000007	both	enamdisc	pluskal_enamine_5008_A22_id
SJOAHRPTDWLCAR-UHFFFAOYSA-N	SJOAHRPTDWLCAR	CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1	CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1	AKOS033686441	['AKOS033686441', 'Z1949769474', '2-(Dimethylamino)-1-[4-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone', '2-(dimethylamino)-1-{4-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl}ethan-1-one', 'AKOS033686441', '2-(dimethylamino)-1-{4-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl}ethan-1-one', None]	350.102431	0.8984800000000006	positive	enamdisc	pluskal_enamine_5008_A22_id
SGHIJHMJKVXAOQ-UHFFFAOYSA-N	SGHIJHMJKVXAOQ	COc1ncnc(NC(=O)NCC2CCCO2)c1	COc1ncnc(NC(=O)NCC2CCCO2)c1	1-(6-methoxypyrimidin-4-yl)-3-[(oxolan-2-yl)methyl]urea	['1-(6-methoxypyrimidin-4-yl)-3-[(oxolan-2-yl)methyl]urea']	252.12224	-0.05732	positive	enamdisc	pluskal_enamine_5008_A22_id
ITLSQAFUUIHJJP-UHFFFAOYSA-N	ITLSQAFUUIHJJP	CNc1ncc(C(=O)NCc2cc(N3CCOCC3)ccc2)cc1	CNc1ncc(C(=O)NCc2cc(N3CCOCC3)ccc2)cc1	AKOS033810579	['AKOS033810579', 'Z2231131267', '6-(methylamino)-N-[(3-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide', '6-(methylamino)-N-{[3-(morpholin-4-yl)phenyl]methyl}pyridine-3-carboxamide', 'AKOS033810579', '6-(methylamino)-N-{[3-(morpholin-4-yl)phenyl]methyl}pyridine-3-carboxamide', None]	326.174276	1.0192600000000005	positive	enamdisc	pluskal_enamine_5008_A22_id
QPXQDFGNAJUGHO-UHFFFAOYSA-N	QPXQDFGNAJUGHO	CCC(CC)(CNC(=O)C1(Cc2n[nH]nc2)CCC1)OC	CCC(CC)(CNC(=O)C1(Cc2n[nH]nc2)CCC1)OC	N-(2-ethyl-2-methoxybutyl)-1-[(1H-1,2,3-triazol-5-yl)methyl]cyclobutane-1-carboxamide	['N-(2-ethyl-2-methoxybutyl)-1-[(1H-1,2,3-triazol-5-yl)methyl]cyclobutane-1-carboxamide']	294.205576	1.7841899999999993	both	enamdisc	pluskal_enamine_5008_A22_id
WPQPYRWNVQXOBV-UHFFFAOYSA-N	WPQPYRWNVQXOBV	Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1	Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1	Z1511233820	['Z1511233820', 'N-(5-methyl-1,2-oxazol-3-yl)-3-(6-methyl-1,4-oxazepane-4-carbonyl)benzene-1-sulfonamide', 'Z1511233820', 'N-(5-methyl-1,2-oxazol-3-yl)-3-(6-methyl-1,4-oxazepane-4-carbonyl)benzene-1-sulfonamide', None]	379.120192	1.2942799999999997	both	enamdisc	pluskal_enamine_5008_A22_id
HJDRTKCEIMYMGG-UHFFFAOYSA-N	HJDRTKCEIMYMGG	CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1	CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1	AKOS033495683	['AKOS033495683', 'Z1643396055', '3-ethoxy-2-{3-[(pyridin-4-yl)methyl]pyrrolidine-1-carbonyl}pyridine', 'AKOS033495683', '3-ethoxy-2-{3-[(pyridin-4-yl)methyl]pyrrolidine-1-carbonyl}pyridine', None]	311.163377	2.00827	positive	enamdisc	pluskal_enamine_5008_A22_id
PEBVEFBQLHYVGQ-UHFFFAOYSA-N	PEBVEFBQLHYVGQ	NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1	NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1	Z1002215928	['Z1002215928', '2-[(3-hydroxycyclohexyl)amino]-1,3-thiazole-5-sulfonamide', 'Z1002215928', '2-[(3-hydroxycyclohexyl)amino]-1,3-thiazole-5-sulfonamide', None]	277.055483	0.0172800000000002	both	enamdisc	pluskal_enamine_5008_A22_id
CBMVULOEGDCHLR-UHFFFAOYSA-N	CBMVULOEGDCHLR	O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1	O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1	Z2308890242	['Z2308890242', 'N-[(2,2-difluorocyclohexyl)methyl]-4-(1H-imidazol-4-yl)piperidine-1-carboxamide', 'Z2308890242', 'N-[(2,2-difluorocyclohexyl)methyl]-4-(1H-imidazol-4-yl)piperidine-1-carboxamide', None]	326.191818	3.069490000000001	both	enamdisc	pluskal_enamine_5008_B3_id
ZRWHEFDFVOBSTM-UHFFFAOYSA-N	ZRWHEFDFVOBSTM	O=S(=O)(CCn1cc(C2CC2)nn1)c1ccccc1	O=S(=O)(CCn1cc(C2CC2)nn1)c1ccccc1	1-[2-(benzenesulfonyl)ethyl]-4-cyclopropyl-1H-1,2,3-triazole	['1-[2-(benzenesulfonyl)ethyl]-4-cyclopropyl-1H-1,2,3-triazole']	277.088498	1.46668	positive	enamdisc	pluskal_enamine_5008_B3_id
GRMZNOOUGFEUTA-UHFFFAOYSA-N	GRMZNOOUGFEUTA	CC1(C)CC1C(=O)NCC1(N2CCCCC2)CCOCC1	CC1(C)CC1C(=O)NCC1(N2CCCCC2)CCOCC1	AKOS033380985	['AKOS033380985', 'Z1498299399', '2,2-dimethyl-N-{[4-(piperidin-1-yl)oxan-4-yl]methyl}cyclopropane-1-carboxamide', 'AKOS033380985', '2,2-dimethyl-N-{[4-(piperidin-1-yl)oxan-4-yl]methyl}cyclopropane-1-carboxamide', None]	294.230728	2.1838	positive	enamdisc	pluskal_enamine_5008_B3_id
HTUCWOGCDOBMQK-UHFFFAOYSA-N	HTUCWOGCDOBMQK	CCS(=O)(=O)N1CCN(c2nnc(-c3cccn3C)n2C)CC1	CCS(=O)(=O)N1CCN(c2nnc(-c3cccn3C)n2C)CC1	AKOS033729440	['AKOS033729440', 'Z2007529636', '1-(ethanesulfonyl)-4-[4-methyl-5-(1-methyl-1H-pyrrol-2-yl)-4H-1,2,4-triazol-3-yl]piperazine', 'AKOS033729440', '1-(ethanesulfonyl)-4-[4-methyl-5-(1-methyl-1H-pyrrol-2-yl)-4H-1,2,4-triazol-3-yl]piperazine', None]	338.152495	-0.4683299999999983	positive	enamdisc	pluskal_enamine_5008_B3_id
NIOYKFQKTWTUSX-UHFFFAOYSA-N	NIOYKFQKTWTUSX	COC(=O)C(C)(C)CNC(=O)CCCN	COC(=O)C(C)(C)CNC(=O)CCCN	methyl 3-(4-aminobutanamido)-2,2-dimethylpropanoate hydrochloride	['methyl 3-(4-aminobutanamido)-2,2-dimethylpropanoate hydrochloride']	216.147392	0.0407000000000011	positive	enamdisc	pluskal_enamine_5008_B3_id
ILGWSWVSFRLMLN-UHFFFAOYSA-N	ILGWSWVSFRLMLN	COCCn1cc(NS(=O)(=O)c2cc3c(nc2)n(C)nc3C)cn1	COCCn1cc(NS(=O)(=O)c2cc3c(nc2)n(C)nc3C)cn1	Z997791702	['Z997791702', 'N-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-sulfonamide', 'Z997791702', 'N-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-sulfonamide', None]	350.116109	-0.0513299999999998	both	enamdisc	pluskal_enamine_5008_B3_id
GPZXPDPAZSYONG-UHFFFAOYSA-N	GPZXPDPAZSYONG	COc1ccc(C2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1	COc1ccc(C2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1	AKOS034251821	['AKOS034251821', 'Z370424556', '3-{2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione', 'AKOS034251821', '3-{2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione', None]	379.153206	2.9163400000000017	both	enamdisc	pluskal_enamine_5008_B3_id
RRMVWBNTKQTJDJ-UHFFFAOYSA-N	RRMVWBNTKQTJDJ	CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1	CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1	AKOS034684950	['AKOS034684950', 'Z908399154', 'N-ethyl-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide', 'N-ethyl-N-[(oxolan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide', 'AKOS034684950', 'N-ethyl-N-[(oxolan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide', None]	311.163377	2.34997	positive	enamdisc	pluskal_enamine_5008_B3_id
QLYAMMXHULXMII-UHFFFAOYSA-N	QLYAMMXHULXMII	CS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cc1	CS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cc1	4-(4-methanesulfonylbenzoyl)-7-oxa-4-azaspiro[2.5]octane	['4-(4-methanesulfonylbenzoyl)-7-oxa-4-azaspiro[2.5]octane']	295.087829	0.9323799999999997	positive	enamdisc	pluskal_enamine_5008_B4_id
OERHTZJWLOIVSL-UHFFFAOYSA-N	OERHTZJWLOIVSL	O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1	O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1	2-cyclopentyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide	['2-cyclopentyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide']	277.117489	1.40936	both	enamdisc	pluskal_enamine_5008_B4_id
GACABUSFJLFFCV-UHFFFAOYSA-N	GACABUSFJLFFCV	Cc1nc2n[nH]c(C)c2c(C(=O)N2CCc3c(C2)c(C)cc(F)c3)c1	Cc1nc2n[nH]c(C)c2c(C(=O)N2CCc3c(C2)c(C)cc(F)c3)c1	Z2001522129	['Z2001522129', '2-{3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinoline', 'Z2001522129', '2-{3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinoline', None]	338.154289	2.46408	positive	enamdisc	pluskal_enamine_5008_B4_id
XODWKJOHSSQHSG-UHFFFAOYSA-N	XODWKJOHSSQHSG	CSCC(C)C(=O)Nc1ccc(C(=O)O)cc1	CSCC(C)C(=O)Nc1ccc(C(=O)O)cc1	AKOS025476426	['AKOS025476426', 'Z1443859575', '4-{2-[(methylsulfanyl)methyl]propanamido}benzoic acid', 'AKOS025476426', '4-{2-[(methylsulfanyl)methyl]propanamido}benzoic acid', None]	253.077264	1.88708	negative	enamdisc	pluskal_enamine_5008_B4_id
SUZJCQAODKVNKG-UHFFFAOYSA-N	SUZJCQAODKVNKG	CSc1ccc(Cn2nc(-c3cc4c(cc3)OCCCO4)ccc2=O)cc1	CSc1ccc(Cn2nc(-c3cc4c(cc3)OCCCO4)ccc2=O)cc1	Z1002394632	['Z1002394632', '6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[4-(methylsulfanyl)phenyl]methyl}-2,3-dihydropyridazin-3-one', 'Z1002394632', '6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[4-(methylsulfanyl)phenyl]methyl}-2,3-dihydropyridazin-3-one', None]	380.119463	3.274130000000002	positive	enamdisc	pluskal_enamine_5008_B4_id
MMHSRYXIXJVYKY-UHFFFAOYSA-N	MMHSRYXIXJVYKY	Cc1cc(C(=O)Nc2cc3c(cc2)CNC3=O)nn1-c1ccc(F)cc1	Cc1cc(C(=O)Nc2cc3c(cc2)CNC3=O)nn1-c1ccc(F)cc1	AKOS033461136	['AKOS033461136', 'Z1607482909', '1-(4-fluorophenyl)-5-methyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)-1H-pyrazole-3-carboxamide', 'AKOS033461136', '1-(4-fluorophenyl)-5-methyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)-1H-pyrazole-3-carboxamide', None]	350.117904	2.02606	positive	enamdisc	pluskal_enamine_5008_B4_id
HYTLSFZISALRNQ-UHFFFAOYSA-N	HYTLSFZISALRNQ	CC(C)CC(C)OC(=O)N1CCOC(Cn2cc(CO)nn2)C1	CC(C)CC(C)OC(=O)N1CCOC(Cn2cc(CO)nn2)C1	Z3290437207	['Z3290437207', '4-Methylpentan-2-yl 2-[[4-(hydroxymethyl)triazol-1-yl]methyl]morpholine-4-carboxylate', '4-methylpentan-2-yl 2-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}morpholine-4-carboxylate', 'Z3290437207', '4-methylpentan-2-yl 2-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}morpholine-4-carboxylate', None]	326.195405	0.9876899999999996	positive	enamdisc	pluskal_enamine_5008_B4_id
ICUZWSMQWFAQTQ-WPXLMEDKSA-N	ICUZWSMQWFAQTQ	NC1CC2CC(C(=O)Nc3cn(Cc4cccnc4)nc3)CC12	N[C@H]1C[C@H]2CC(C(=O)Nc3cn(Cc4cccnc4)nc3)C[C@H]21	rac-(1R,5R,6S)-6-amino-N-{1-[(pyridin-3-yl)methyl]-1H-pyrazol-4-yl}bicyclo[3.2.0]heptane-3-carboxamide	['rac-(1R,5R,6S)-6-amino-N-{1-[(pyridin-3-yl)methyl]-1H-pyrazol-4-yl}bicyclo[3.2.0]heptane-3-carboxamide']	311.17461	1.2029799999999993	both	enamdisc	pluskal_enamine_5008_B4_id
FSRVZGCFHJAZNP-UHFFFAOYSA-N	FSRVZGCFHJAZNP	CCc1nn(C)cc1NC(=O)N1CCC(c2ccccc2C)CC1	CCc1nn(C)cc1NC(=O)N1CCC(c2ccccc2C)CC1	Z1585476148	['Z1585476148', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-4-(2-methylphenyl)piperidine-1-carboxamide', 'Z1585476148', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-4-(2-methylphenyl)piperidine-1-carboxamide', None]	326.210661	3.157680000000002	positive	enamdisc	pluskal_enamine_5008_B5_id
QYOKUTVUGORBLW-UHFFFAOYSA-N	QYOKUTVUGORBLW	O=C(O)c1ccc(C(=O)N2CCCC2CCCO)cc1	O=C(O)c1ccc(C(=O)N2CCCC2CCCO)cc1	AKOS011768526	"['AKOS011768526' 'Z991503826'
 '4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzoic acid']"	277.131408	1.65248	both	enamdisc	pluskal_enamine_5008_B5_id
BTSUXGNJAJMFQX-UHFFFAOYSA-N	BTSUXGNJAJMFQX	O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O	O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O	N-(3,3-diphenylpropyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxamide	['N-(3,3-diphenylpropyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxamide']	350.13789	3.0458500000000006	both	enamdisc	pluskal_enamine_5008_B5_id
ABKBDMPNGBOCLQ-UHFFFAOYSA-N	ABKBDMPNGBOCLQ	Cc1c(CNC(=O)C2CCNC(=O)C2)scn1	Cc1c(CNC(=O)C2CCNC(=O)C2)scn1	Z1420093904	"['Z1420093904'
 'N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxopiperidine-4-carboxamide']"	253.088498	0.4844999999999997	both	enamdisc	pluskal_enamine_5008_B5_id
RCASOPPMEMLQNH-UHFFFAOYSA-N	RCASOPPMEMLQNH	CN(C)C(=O)c1ccc(CNC(=O)c2c(Nc3ccccc3)scn2)cc1	CN(C)C(=O)c1ccc(CNC(=O)c2c(Nc3ccccc3)scn2)cc1	N-{[4-(dimethylcarbamoyl)phenyl]methyl}-5-(phenylamino)-1,3-thiazole-4-carboxamide	['N-{[4-(dimethylcarbamoyl)phenyl]methyl}-5-(phenylamino)-1,3-thiazole-4-carboxamide']	380.130697	2.5931500000000005	positive	enamdisc	pluskal_enamine_5008_B5_id
AKVKBBWEQVZYJA-UHFFFAOYSA-N	AKVKBBWEQVZYJA	CN1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1	CN1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1	68292-01-3	"['68292-01-3'
 '3-(((4-methylpiperazin-1-yl)sulfonyl)methyl)benzo[d]isoxazole'
 '3-{[(4-methylpiperazin-1-yl)sulfonyl]methyl}-1,2-benzoxazole'
 'CHEMBL3230860' 'AKOS024569223' 'F6457-0442'
 '3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole']"	295.099062	0.4218699999999999	positive	enamdisc	pluskal_enamine_5008_B5_id
GKMLEXQHJDPZBW-IBGZPJMESA-N	GKMLEXQHJDPZBW	COc1cc(C)cc(CNC(=O)C2Cc3ccccc3N2C(C)=O)c1	COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1	AKOS034796708	['AKOS034796708', '(2S)-1-acetyl-N-[(3-methoxy-5-methylphenyl)methyl]-2,3-dihydro-1H-indole-2-carboxamide', 'AKOS034796708', '(2S)-1-acetyl-N-[(3-methoxy-5-methylphenyl)methyl]-2,3-dihydro-1H-indole-2-carboxamide', None]	338.163043	1.5904699999999994	both	enamdisc	pluskal_enamine_5008_B5_id
QXCYIYUSAIHWTD-UHFFFAOYSA-N	QXCYIYUSAIHWTD	O=c1[nH]c2ccccc2n1C1CCN(CCn2cccn2)CC1	O=c1[nH]c2ccccc2n1C1CCN(CCn2cccn2)CC1	AKOS034609680	['AKOS034609680', 'Z821678880', '1-{1-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one', '1-{1-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'AKOS034609680', '1-{1-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	311.17461	2.33467	positive	enamdisc	pluskal_enamine_5008_B5_id
RSVOZGAFJIKRLB-UHFFFAOYSA-N	RSVOZGAFJIKRLB	CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1	CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1	Z2000412158	['Z2000412158', '3,3-difluoro-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexane-1-carboxamide', '3,3-difluoro-N-[(1-methanesulfonylcyclopropyl)methyl]cyclohexane-1-carboxamide', 'Z2000412158', '3,3-difluoro-N-[(1-methanesulfonylcyclopropyl)methyl]cyclohexane-1-carboxamide', None]	295.105371	1.5052999999999994	negative	enamdisc	pluskal_enamine_5008_B6_id
KTHASKOQMUIUGE-UHFFFAOYSA-N	KTHASKOQMUIUGE	COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC	COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC	AKOS008550733	['AKOS008550733', 'Z30720759', 'N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]acetamide', 'AKOS008550733', 'N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]acetamide', None]	338.163043	1.99044	both	enamdisc	pluskal_enamine_5008_B6_id
KXVPDMBZGFUKET-UHFFFAOYSA-N	KXVPDMBZGFUKET	CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1	CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1	Z1733916880	['Z1733916880', '4-(2-ethylmorpholine-4-carbonyl)-3-fluorophenol', 'Z1733916880', '4-(2-ethylmorpholine-4-carbonyl)-3-fluorophenol', None]	253.111422	1.26518	both	enamdisc	pluskal_enamine_5008_B6_id
VPJDEILKXVDXAE-UHFFFAOYSA-N	VPJDEILKXVDXAE	NC(=O)c1ccccc1CCC(=O)N1Cc2c(cc(O)cc2)C2(CC2)C1	NC(=O)c1ccccc1CCC(=O)N1Cc2c(cc(O)cc2)C2(CC2)C1	Z2187224427	"['Z2187224427', ""2-(3-{6'-hydroxy-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinolin]-2'-yl}-3-oxopropyl)benzamide"", 'Z2187224427', ""2-(3-{6'-hydroxy-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinolin]-2'-yl}-3-oxopropyl)benzamide"", None]"	350.163043	1.81645	both	enamdisc	pluskal_enamine_5008_B6_id
OTYIHWZTPZRERV-UHFFFAOYSA-N	OTYIHWZTPZRERV	Cc1ccc(CC(=O)N2CCC3(CC2)CC3C(=O)O)o1	Cc1ccc(CC(=O)N2CCC3(CC2)CC3C(=O)O)o1	Z1603236937	['Z1603236937', '6-[2-(5-Methylfuran-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid', '6-[2-(5-methylfuran-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxylic acid', 'Z1603236937', '6-[2-(5-methylfuran-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxylic acid', None]	277.131408	1.7344000000000002	both	enamdisc	pluskal_enamine_5008_B6_id
PRIDHJOTGPFZCP-UHFFFAOYSA-N	PRIDHJOTGPFZCP	Cc1n[nH]c(C)c1C(C)CC(=O)N1CCN(c2ccccc2)CC1	Cc1n[nH]c(C)c1C(C)CC(=O)N1CCN(c2ccccc2)CC1	Z1524963184	['Z1524963184', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one', 'Z1524963184', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one', None]	326.210661	2.3242000000000003	positive	enamdisc	pluskal_enamine_5008_B6_id
CHRCUUOQQQPKQO-UHFFFAOYSA-N	CHRCUUOQQQPKQO	O=C(CN1CCN(c2nc(-c3nccs3)ncc2)CC1)Nc1ccccc1	O=C(CN1CCN(c2nc(-c3nccs3)ncc2)CC1)Nc1ccccc1	AKOS034024116	['AKOS034024116', 'Z2769388580', 'N-phenyl-2-[4-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide', 'N-phenyl-2-{4-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]piperazin-1-yl}acetamide', 'AKOS034024116', 'N-phenyl-2-{4-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]piperazin-1-yl}acetamide', None]	380.14193	1.2195599999999995	both	enamdisc	pluskal_enamine_5008_B6_id
JHTOEGWJNVAJML-LMARGRMVSA-N	JHTOEGWJNVAJML	OC1CC(Cn2cccn2)CC1NCc1nn2ccccc2c1	O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1nn2ccccc2c1	rac-(1R,2R)-4-[(1H-pyrazol-1-yl)methyl]-2-[({pyrazolo[1,5-a]pyridin-2-yl}methyl)amino]cyclopentan-1-ol	['rac-(1R,2R)-4-[(1H-pyrazol-1-yl)methyl]-2-[({pyrazolo[1,5-a]pyridin-2-yl}methyl)amino]cyclopentan-1-ol']	311.17461	1.1911799999999997	positive	enamdisc	pluskal_enamine_5008_B6_id
FWJWXZHDUHFVBB-UHFFFAOYSA-N	FWJWXZHDUHFVBB	Cc1c(Cl)cncc1NC(=O)N1CCC12CCOCC2	Cc1c(Cl)cncc1NC(=O)N1CCC12CCOCC2	CHEMBL4960034	['CHEMBL4960034', 'Z2295394918', 'N-(5-chloro-4-methylpyridin-3-yl)-7-oxa-1-azaspiro[3.5]nonane-1-carboxamide', 'CHEMBL4960034', 'N-(5-chloro-4-methylpyridin-3-yl)-7-oxa-1-azaspiro[3.5]nonane-1-carboxamide', None]	295.108754	2.3949	positive	enamdisc	pluskal_enamine_5008_B7_id
QFTPIOWHWRQDIO-UHFFFAOYSA-N	QFTPIOWHWRQDIO	Cc1ccccc1CC1CCCN1C(=O)Cc1c(C)[nH]nc1C	Cc1ccccc1CC1CCCN1C(=O)Cc1c(C)[nH]nc1C	Z1208672328	['Z1208672328', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-[(2-methylphenyl)methyl]pyrrolidin-1-yl}ethan-1-one', 'Z1208672328', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-[(2-methylphenyl)methyl]pyrrolidin-1-yl}ethan-1-one', None]	311.199762	2.8376100000000006	positive	enamdisc	pluskal_enamine_5008_B7_id
OJXPKSHWLJQUCI-UHFFFAOYSA-N	OJXPKSHWLJQUCI	CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1	CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1	AKOS010044476	['AKOS010044476', '2-[butan-2-yl-(4-fluorobenzoyl)amino]acetic acid', 'Z594161444', '2-[N-(butan-2-yl)-1-(4-fluorophenyl)formamido]acetic acid', 'AKOS010044476', '2-[N-(butan-2-yl)-1-(4-fluorophenyl)formamido]acetic acid', None]	253.111422	2.09629	both	enamdisc	pluskal_enamine_5008_B7_id
RTZAYFKKSTYVOG-UHFFFAOYSA-N	RTZAYFKKSTYVOG	COc1ccccc1N1CC(C(=O)N2CCC(=O)Nc3c2cncc3)CC1=O	COc1ccccc1N1CC(C(=O)N2CCC(=O)Nc3c2cncc3)CC1=O	1-(2-methoxyphenyl)-4-{2-oxo-1H,2H,3H,4H,5H-pyrido[3,4-b][1,4]diazepine-5-carbonyl}pyrrolidin-2-one	['1-(2-methoxyphenyl)-4-{2-oxo-1H,2H,3H,4H,5H-pyrido[3,4-b][1,4]diazepine-5-carbonyl}pyrrolidin-2-one']	380.148455	0.2142600000000001	both	enamdisc	pluskal_enamine_5008_B7_id
VAMWEAJULJDEHH-UHFFFAOYSA-N	VAMWEAJULJDEHH	COc1cc(C(=O)O)cc(NS(=O)(=O)C2=CCCCC2)c1O	COc1cc(C(=O)O)cc(NS(=O)(=O)C2=CCCCC2)c1O	Z3027218952	['Z3027218952', '3-(cyclohex-1-ene-1-sulfonamido)-4-hydroxy-5-methoxybenzoic acid', 'Z3027218952', '3-(cyclohex-1-ene-1-sulfonamido)-4-hydroxy-5-methoxybenzoic acid', None]	327.077658	0.9384599999999996	negative	enamdisc	pluskal_enamine_5008_B7_id
OLOFRJQYQVAQEU-UHFFFAOYSA-N	OLOFRJQYQVAQEU	Cc1c(C(=O)N2CCC(C)(CN)C2)nnn1-c1cc2c(cc1)nccc2	Cc1c(C(=O)N2CCC(C)(CN)C2)nnn1-c1cc2c(cc1)nccc2	Z2441175950	['Z2441175950', '1-{3-methyl-1-[5-methyl-1-(quinolin-6-yl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-yl}methanamine', 'Z2441175950', '1-{3-methyl-1-[5-methyl-1-(quinolin-6-yl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-yl}methanamine', None]	350.185509	1.20697	positive	enamdisc	pluskal_enamine_5008_B7_id
CMFKHTOSYKTTRI-UHFFFAOYSA-N	CMFKHTOSYKTTRI	CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1	CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1	N-{2-[3-(methylcarbamoyl)phenyl]ethyl}-3,4-dihydro-1H-2-benzopyran-5-carboxamide	['N-{2-[3-(methylcarbamoyl)phenyl]ethyl}-3,4-dihydro-1H-2-benzopyran-5-carboxamide']	338.163043	1.8178499999999995	both	enamdisc	pluskal_enamine_5008_B7_id
WUGKQUZQLSZFHZ-UHFFFAOYSA-N	WUGKQUZQLSZFHZ	O=C(Nc1cnc(N2CCNCC2)nc1)C1CCCO1	O=C(Nc1cnc(N2CCNCC2)nc1)C1CCCO1	Z2860191423	['Z2860191423', 'N-[2-(piperazin-1-yl)pyrimidin-5-yl]oxolane-2-carboxamide', 'Z2860191423', 'N-[2-(piperazin-1-yl)pyrimidin-5-yl]oxolane-2-carboxamide', None]	277.153875	-0.7575199999999993	positive	enamdisc	pluskal_enamine_5008_B7_id
WAOPXUCOGLFQMC-UHFFFAOYSA-N	WAOPXUCOGLFQMC	CCCc1nc2ncnn2c(N2CC(S(C)(=O)=O)C2)c1	CCCc1nc2ncnn2c(N2CC(S(C)(=O)=O)C2)c1	Z2010671297	['Z2010671297', '3-methanesulfonyl-1-{5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}azetidine', 'Z2010671297', '3-methanesulfonyl-1-{5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}azetidine', None]	295.110296	-0.3395299999999994	both	enamdisc	pluskal_enamine_5008_B8_id
NRGDFLHQDMXYJZ-UHFFFAOYSA-N	NRGDFLHQDMXYJZ	CCc1nn(C)c(C(=O)N(CC)CCC(=O)O)c1	CCc1nn(C)c(C(=O)N(CC)CCC(=O)O)c1	AKOS015464417	['AKOS015464417', 'Z1270330519', '3-[ethyl-(5-ethyl-2-methylpyrazole-3-carbonyl)amino]propanoic acid', '3-[N-ethyl-1-(3-ethyl-1-methyl-1H-pyrazol-5-yl)formamido]propanoic acid', 'AKOS015464417', '3-[N-ethyl-1-(3-ethyl-1-methyl-1H-pyrazol-5-yl)formamido]propanoic acid', None]	253.142641	0.8098799999999995	both	enamdisc	pluskal_enamine_5008_B8_id
VZWROZGJQAFYBA-UHFFFAOYSA-N	VZWROZGJQAFYBA	CC(C)c1nnc2CCC(NC(=O)N3CCCC3)Cn21	CC(C)c1nnc2CCC(NC(=O)N3CCCC3)Cn21	N-[3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]pyrrolidine-1-carboxamide	['N-[3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]pyrrolidine-1-carboxamide']	277.19026	1.4122799999999998	positive	enamdisc	pluskal_enamine_5008_B8_id
OHLMXZBEKZWHOK-UHFFFAOYSA-N	OHLMXZBEKZWHOK	NC(=O)NCc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1	NC(=O)NCc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1	AKOS033403025	['AKOS033403025', 'Z1530856063', 'N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide', 'AKOS033403025', 'N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide', None]	380.184841	1.46927	both	enamdisc	pluskal_enamine_5008_B8_id
AOIODJDJWUVFJL-UHFFFAOYSA-N	AOIODJDJWUVFJL	FCCCNCc1cn(-c2ccccc2Br)nn1	FCCCNCc1cn(-c2ccccc2Br)nn1	AKOS033782870	['AKOS033782870', '{[1-(2-bromophenyl)-1H-1,2,3-triazol-4-yl]methyl}(3-fluoropropyl)amine', 'AKOS033782870', '{[1-(2-bromophenyl)-1H-1,2,3-triazol-4-yl]methyl}(3-fluoropropyl)amine', None]	312.038587	2.23428	positive	enamdisc	pluskal_enamine_5008_B8_id
MFJPKWDOTOMQSE-UHFFFAOYSA-N	MFJPKWDOTOMQSE	CC(C)OCc1cc(-c2cc(C3CC(=O)NC(=O)N3)ccc2)ccc1	CC(C)OCc1cc(-c2cc(C3CC(=O)NC(=O)N3)ccc2)ccc1	Z2466241583	"['Z2466241583', ""6-{3'-[(propan-2-yloxy)methyl]-[1,1'-biphenyl]-3-yl}-1,3-diazinane-2,4-dione"", 'Z2466241583', ""6-{3'-[(propan-2-yloxy)methyl]-[1,1'-biphenyl]-3-yl}-1,3-diazinane-2,4-dione"", None]"	338.163043	3.0597600000000016	missing	enamdisc	pluskal_enamine_5008_B8_id
HPSJNXLPDBFHIX-UHFFFAOYSA-N	HPSJNXLPDBFHIX	CN(C)c1c(NC(=O)c2nc3ccccc3nn2)cccc1Cl	CN(C)c1c(NC(=O)c2nc3ccccc3nn2)cccc1Cl	AKOS033713738	"['AKOS033713738' 'Z1982133339'
 'N-[3-chloro-2-(dimethylamino)phenyl]-1,2,4-benzotriazine-3-carboxamide']"	327.088688	1.7521499999999992	positive	enamdisc	pluskal_enamine_5008_B8_id
QAYKBIUNKPCRAN-UHFFFAOYSA-N	QAYKBIUNKPCRAN	Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C	Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C	Z1039645686	['Z1039645686', '1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine', 'Z1039645686', '1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine', None]	350.185509	1.98927	both	enamdisc	pluskal_enamine_5008_B8_id
ISTABRBGBKXBIS-UHFFFAOYSA-N	ISTABRBGBKXBIS	CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1	CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1	AKOS026476818	['AKOS026476818', 'AKOS026476819', 'Z1714394624', 'Z1974307221', '4-(2,4-dimethylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid', 'AKOS026476818', '4-(2,4-dimethylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid', None]	253.167794	2.1343000000000005	positive	enamdisc	pluskal_enamine_5008_B9_id
XYXIRIUOJBBLQW-UHFFFAOYSA-N	XYXIRIUOJBBLQW	Cc1cc(C)cc(NC(=O)c2c(Cl)cc(-n3cnnn3)cc2)c1	Cc1cc(C)cc(NC(=O)c2c(Cl)cc(-n3cnnn3)cc2)c1	AKOS033058929	['AKOS033058929', '2-chloro-N-(3,5-dimethylphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', 'AKOS033058929', '2-chloro-N-(3,5-dimethylphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', None]	327.088688	2.4500900000000003	negative	enamdisc	pluskal_enamine_5008_B9_id
VWFCLVXOJRJVEM-UHFFFAOYSA-N	VWFCLVXOJRJVEM	CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1	CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1	Z1954677912	['Z1954677912', '3-fluoro-2-{7-methyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl}phenol', 'Z1954677912', '3-fluoro-2-{7-methyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl}phenol', None]	295.121986	1.03418	both	enamdisc	pluskal_enamine_5008_B9_id
PBLSHSRDCNFERQ-UHFFFAOYSA-N	PBLSHSRDCNFERQ	Cn1ccc(Nc2ccc(C(=O)N3CCC(c4ncc[nH]4)CC3)cc2)n1	Cn1ccc(Nc2ccc(C(=O)N3CCC(c4ncc[nH]4)CC3)cc2)n1	Z2625829890	['Z2625829890', 'N-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-1-methyl-1H-pyrazol-3-amine', 'Z2625829890', 'N-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-1-methyl-1H-pyrazol-3-amine', None]	350.185509	2.03596	both	enamdisc	pluskal_enamine_5008_B9_id
WQODPHMXBFCRDD-UHFFFAOYSA-N	WQODPHMXBFCRDD	Cc1nn2c(NC(=O)NC3CCN(CC(F)F)CC3)ccnc2c1	Cc1nn2c(NC(=O)NC3CCN(CC(F)F)CC3)ccnc2c1	1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}urea	['1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}urea']	338.166666	1.2391899999999996	both	enamdisc	pluskal_enamine_5008_B9_id
DOHWXKZINSCWSK-UHFFFAOYSA-N	DOHWXKZINSCWSK	O=C(c1cnc(NCC2CC2)cc1)N1CCCCC1c1nnc2CCCCn21	O=C(c1cnc(NCC2CC2)cc1)N1CCCCC1c1nnc2CCCCn21	Z2005568322	['Z2005568322', 'N-(cyclopropylmethyl)-5-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)pyridin-2-amine', 'Z2005568322', 'N-(cyclopropylmethyl)-5-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)pyridin-2-amine', None]	380.23246	2.6539600000000005	positive	enamdisc	pluskal_enamine_5008_B9_id
NKVYEIIWFTURSO-UHFFFAOYSA-N	NKVYEIIWFTURSO	CC(Cn1cccn1)(NC(=O)c1cscc1Cl)C(N)=O	CC(Cn1cccn1)(NC(=O)c1cscc1Cl)C(N)=O	Z2965374677	['Z2965374677', '2-[(4-chlorothiophen-3-yl)formamido]-2-methyl-3-(1H-pyrazol-1-yl)propanamide', 'Z2965374677', '2-[(4-chlorothiophen-3-yl)formamido]-2-methyl-3-(1H-pyrazol-1-yl)propanamide', None]	312.044774	1.21729	both	enamdisc	pluskal_enamine_5008_B9_id
SGZTVEKBPCLDII-UHFFFAOYSA-N	SGZTVEKBPCLDII	CC(C)(C)c1nc(N2CCCN(C(N)=O)CC2)ncc1	CC(C)(C)c1nc(N2CCCN(C(N)=O)CC2)ncc1	4-(4-tert-butylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide	['4-(4-tert-butylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide']	277.19026	0.9295800000000009	positive	enamdisc	pluskal_enamine_5008_B9_id
ZZZUPAQFWDBXKS-UHFFFAOYSA-N	ZZZUPAQFWDBXKS	O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2	O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2	Z2779560628	['Z2779560628', 'N-{[4-(1H-imidazol-4-yl)phenyl]methyl}spiro[2.4]heptane-1-carboxamide', 'Z2779560628', 'N-{[4-(1H-imidazol-4-yl)phenyl]methyl}spiro[2.4]heptane-1-carboxamide', None]	295.168462	2.838470000000001	both	enamdisc	pluskal_enamine_5008_B10_id
BEVVIBGYUFCNCD-UHFFFAOYSA-N	BEVVIBGYUFCNCD	NC1CC2CC(C(=O)NCc3c(Br)cn[nH]3)CC12	NC1CC2CC(C(=O)NCc3c(Br)cn[nH]3)CC12	Z2936893855	['Z2936893855', '6-amino-N-[(4-bromo-1H-pyrazol-5-yl)methyl]bicyclo[3.2.0]heptane-3-carboxamide', 'Z2936893855', '6-amino-N-[(4-bromo-1H-pyrazol-5-yl)methyl]bicyclo[3.2.0]heptane-3-carboxamide', None]	312.058573	1.1070899999999997	both	enamdisc	pluskal_enamine_5008_B10_id
LTIFTNZZOLEMEA-UHFFFAOYSA-N	LTIFTNZZOLEMEA	O=C(NC1CCC(O)CC1)c1c(C(F)(F)F)nc2ccccn12	O=C(NC1CCC(O)CC1)c1c(C(F)(F)F)nc2ccccn12	AKOS034811858	['AKOS034811858', 'N-[(1r,4r)-4-hydroxycyclohexyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide', 'AKOS034811858', 'N-[(1r,4r)-4-hydroxycyclohexyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide', None]	327.119461	2.0627699999999995	positive	enamdisc	pluskal_enamine_5008_B10_id
HUTPVFHXVAXSCZ-UHFFFAOYSA-N	HUTPVFHXVAXSCZ	CCc1c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c(C)no1	CCc1c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c(C)no1	AKOS033403631	['AKOS033403631', 'Z1531865140', '3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', 'AKOS033403631', '3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', None]	350.231791	2.2119899999999992	both	enamdisc	pluskal_enamine_5008_B10_id
NVDRYKRWHZTVHH-UHFFFAOYSA-N	NVDRYKRWHZTVHH	COCC(C)n1ccc(NC(=O)CC(C)(C)C)n1	COCC(C)n1ccc(NC(=O)CC(C)(C)C)n1	AKOS033577225	['AKOS033577225', 'Z1745508080', 'N-[1-(1-methoxypropan-2-yl)pyrazol-3-yl]-3,3-dimethylbutanamide', 'N-[1-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-3,3-dimethylbutanamide', 'AKOS033577225', 'N-[1-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-3,3-dimethylbutanamide', None]	253.179027	2.08459	positive	enamdisc	pluskal_enamine_5008_B10_id
UQQDYBJZVIXOFK-UHFFFAOYSA-N	UQQDYBJZVIXOFK	CN1CCN(C(=O)c2n[nH]c3c2cc(Cl)cc3)CC1	CN1CCN(C(=O)c2n[nH]c3c2cc(Cl)cc3)CC1	AKOS033751631	['AKOS033751631', 'Z2046650168', '(5-chloro-1H-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone', '5-chloro-3-(4-methylpiperazine-1-carbonyl)-1H-indazole', 'AKOS033751631', '5-chloro-3-(4-methylpiperazine-1-carbonyl)-1H-indazole', None]	278.093439	1.1207699999999998	both	enamdisc	pluskal_enamine_5008_B10_id
KWAYOEDPXYVZIZ-UHFFFAOYSA-N	KWAYOEDPXYVZIZ	O=c1[nH]c2c(cc(S(=O)(=O)N3Cc4c(C3)n(-c3ccccc3)nc4)cc2)[nH]1	O=c1[nH]c2c(cc(S(=O)(=O)N3Cc4c(C3)n(-c3ccccc3)nc4)cc2)[nH]1	Z2218993722	['Z2218993722', '5-({1-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}sulfonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z2218993722', '5-({1-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}sulfonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	381.08956	1.81043	both	enamdisc	pluskal_enamine_5008_B10_id
WDMXNIUXFQYWPH-UHFFFAOYSA-N	WDMXNIUXFQYWPH	COc1cccc(N2CCCC(Nc3c4cnn(C)c4ncn3)C2)c1	COc1cccc(N2CCCC(Nc3c4cnn(C)c4ncn3)C2)c1	1-(3-methoxyphenyl)-N-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-amine	['1-(3-methoxyphenyl)-N-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-amine']	338.185509	0.8007499999999994	positive	enamdisc	pluskal_enamine_5008_B10_id
LUJYZZNAAUDASL-UHFFFAOYSA-N	LUJYZZNAAUDASL	O=C(NCc1cn(CCc2c(Cl)ccc(Cl)c2)nn1)C1CCNCC1	O=C(NCc1cn(CCc2c(Cl)ccc(Cl)c2)nn1)C1CCNCC1	N-({1-[2-(2,5-dichlorophenyl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)piperidine-4-carboxamide	['N-({1-[2-(2,5-dichlorophenyl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)piperidine-4-carboxamide']	381.112316	2.3339799999999995	both	enamdisc	pluskal_enamine_5008_B11_id
BGQHZDUBDRDMDD-UHFFFAOYSA-N	BGQHZDUBDRDMDD	COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1	COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1	4-methoxy-1-[4-methyl-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]piperidine	['4-methoxy-1-[4-methyl-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]piperidine']	338.185509	1.34675	both	enamdisc	pluskal_enamine_5008_B11_id
OVHNULQEUQEYCD-UHFFFAOYSA-N	OVHNULQEUQEYCD	O=C(O)CC1CCCCN1C(=O)c1cncs1	O=C(O)CC1CCCCN1C(=O)c1cncs1	Z1947482594	['Z1947482594', '2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]acetic acid', 'Z1947482594', '2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]acetic acid', None]	254.072513	1.55779	both	enamdisc	pluskal_enamine_5008_B11_id
HHORSTGXYURDCP-UHFFFAOYSA-N	HHORSTGXYURDCP	O=c1nc(CN2CCNCC2)[nH]c2c1cc(Cl)cc2	O=c1nc(CN2CCNCC2)[nH]c2c1cc(Cl)cc2	6-chloro-2-[(piperazin-1-yl)methyl]-3,4-dihydroquinazolin-4-one	['6-chloro-2-[(piperazin-1-yl)methyl]-3,4-dihydroquinazolin-4-one']	278.093439	1.3984599999999998	positive	enamdisc	pluskal_enamine_5008_B11_id
GWXYVRRZCVSVSY-UHFFFAOYSA-N	GWXYVRRZCVSVSY	O=C(NCc1cc2c(cc1)OCO2)c1c(F)cc(Br)cc1	O=C(NCc1cc2c(cc1)OCO2)c1c(F)cc(Br)cc1	N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-fluorobenzamide	['N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-fluorobenzamide', 'AKOS009038175', 'Z108620720', 'N-[(1,3-dioxaindan-5-yl)methyl]-4-bromo-2-fluorobenzamide', 'N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-fluorobenzamide', 'N-[(1,3-dioxaindan-5-yl)methyl]-4-bromo-2-fluorobenzamide', None]	350.990634	2.2126600000000005	missing	enamdisc	pluskal_enamine_5008_B11_id
JZZBCOWNEDJXCC-UHFFFAOYSA-N	JZZBCOWNEDJXCC	Cn1c(=O)[nH]c2c1cc(C(=O)N1CCOC(c3ccco3)C1)cc2	Cn1c(=O)[nH]c2c1cc(C(=O)N1CCOC(c3ccco3)C1)cc2	Z1498789030	['Z1498789030', '6-[2-(furan-2-yl)morpholine-4-carbonyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z1498789030', '6-[2-(furan-2-yl)morpholine-4-carbonyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	327.121906	2.03535	both	enamdisc	pluskal_enamine_5008_B11_id
ZBFGGQDZQBUMKG-UHFFFAOYSA-N	ZBFGGQDZQBUMKG	Cc1nc(-c2cc(NC(=O)c3n[nH]c(=O)cc3)ccc2)n[nH]1	Cc1nc(-c2cc(NC(=O)c3n[nH]c(=O)cc3)ccc2)n[nH]1	AKOS034484601	['AKOS034484601', 'Z606260142', 'N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide', 'N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide', 'AKOS034484601', 'N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide', None]	296.102174	1.14556	both	enamdisc	pluskal_enamine_5008_B11_id
LOOPJLFRRSSBIA-UHFFFAOYSA-N	LOOPJLFRRSSBIA	Cc1c(C)sc(C(=O)NCc2cnc(-n3ccnc3)cc2)c1	Cc1c(C)sc(C(=O)NCc2cnc(-n3ccnc3)cc2)c1	AKOS034235481	['AKOS034235481', 'Z363641170', 'N-[(6-imidazol-1-ylpyridin-3-yl)methyl]-4,5-dimethylthiophene-2-carboxamide', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4,5-dimethylthiophene-2-carboxamide', 'AKOS034235481', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4,5-dimethylthiophene-2-carboxamide', None]	312.104482	2.4667900000000005	both	enamdisc	pluskal_enamine_5008_B11_id
PIYBUPKSTUSLKT-VIFPVBQESA-N	PIYBUPKSTUSLKT	COc1c(NC(=O)C2CCCN2)cc(Cl)cc1	COc1c(NC(=O)[C@@H]2CCCN2)cc(Cl)cc1	N-(2-Methoxy-5-chlorophenyl)-L-prolinamide	"['N-(2-Methoxy-5-chlorophenyl)-L-prolinamide' 'Z760044546'
 '(2S)-N-(5-chloro-2-methoxyphenyl)pyrrolidine-2-carboxamide']"	254.082205	1.19608	positive	enamdisc	pluskal_enamine_5008_B12_id
VGHATCVEVJGUQV-UHFFFAOYSA-N	VGHATCVEVJGUQV	CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O	CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O	Z2979950663	['Z2979950663', '1-{[3-(N-methylmethanesulfonamido)phenyl]methyl}-3-(3-methyloxetan-3-yl)urea', 'Z2979950663', '1-{[3-(N-methylmethanesulfonamido)phenyl]methyl}-3-(3-methyloxetan-3-yl)urea', None]	327.125277	0.2351800000000008	both	enamdisc	pluskal_enamine_5008_B12_id
XTOAHVDEBLMRTB-UHFFFAOYSA-N	XTOAHVDEBLMRTB	CC(Nc1cc2c(cc1)NC(=O)CCC2)c1ncc(-c2ccc(Cl)cc2)o1	CC(Nc1cc2c(cc1)NC(=O)CCC2)c1ncc(-c2ccc(Cl)cc2)o1	Z1504316476	['Z1504316476', '7-({1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl}amino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', 'Z1504316476', '7-({1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl}amino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', None]	381.124405	4.192240000000003	positive	enamdisc	pluskal_enamine_5008_B12_id
YLMGWNNPZYWBMT-UHFFFAOYSA-N	YLMGWNNPZYWBMT	COC1(C(=O)Nc2csc(C(N)=O)c2)CCCCCC1	COC1(C(=O)Nc2csc(C(N)=O)c2)CCCCCC1	Z2961282741	['Z2961282741', '4-(1-methoxycycloheptaneamido)thiophene-2-carboxamide', 'Z2961282741', '4-(1-methoxycycloheptaneamido)thiophene-2-carboxamide', None]	296.119463	2.08958	both	enamdisc	pluskal_enamine_5008_B12_id
WRLZUQKRFZQYDV-UHFFFAOYSA-N	WRLZUQKRFZQYDV	Cc1cc(CN(C)C(C(=O)O)c2ccccc2F)no1	Cc1cc(CN(C)C(C(=O)O)c2ccccc2F)no1	AKOS033926152	['AKOS033926152', 'Z2482901393', '2-(2-Fluorophenyl)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]acetic acid', '2-(2-fluorophenyl)-2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}acetic acid', 'AKOS033926152', '2-(2-fluorophenyl)-2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}acetic acid', None]	278.106671	2.2156900000000004	positive	enamdisc	pluskal_enamine_5008_B12_id
FHEJNIFOFPPFAT-UHFFFAOYSA-N	FHEJNIFOFPPFAT	O=C(c1c(Br)cn[nH]1)N1CCCC1Cc1cc(F)ccc1	O=C(c1c(Br)cn[nH]1)N1CCCC1Cc1cc(F)ccc1	Z1171709442	['Z1171709442', '4-bromo-5-{2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-1H-pyrazole', 'Z1171709442', '4-bromo-5-{2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-1H-pyrazole', None]	351.038252	3.0491800000000016	both	enamdisc	pluskal_enamine_5008_B12_id
NHFZSLSEQMOHPY-UHFFFAOYSA-N	NHFZSLSEQMOHPY	CC(C)(C)n1ncc2c1nc(N1CCC(c3ccccn3)C1)[nH]c2=O	CC(C)(C)n1ncc2c1nc(N1CCC(c3ccccn3)C1)[nH]c2=O	Z1983753872	['Z1983753872', '1-tert-butyl-6-[3-(pyridin-2-yl)pyrrolidin-1-yl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z1983753872', '1-tert-butyl-6-[3-(pyridin-2-yl)pyrrolidin-1-yl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	338.185509	2.29965	positive	enamdisc	pluskal_enamine_5008_B12_id
KGKDMUSOWABVLM-UHFFFAOYSA-N	KGKDMUSOWABVLM	Cc1csc(C2CCCN2C(=O)c2ccc3cc[nH]c3n2)n1	Cc1csc(C2CCCN2C(=O)c2ccc3cc[nH]c3n2)n1	AKOS034029223	['AKOS034029223', 'Z2783889064', '[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone', '4-methyl-2-(1-{1H-pyrrolo[2,3-b]pyridine-6-carbonyl}pyrrolidin-2-yl)-1,3-thiazole', 'AKOS034029223', '4-methyl-2-(1-{1H-pyrrolo[2,3-b]pyridine-6-carbonyl}pyrrolidin-2-yl)-1,3-thiazole', None]	312.104482	2.7125700000000004	positive	enamdisc	pluskal_enamine_5008_B12_id
OIZYHSHFMXVFAE-UHFFFAOYSA-N	OIZYHSHFMXVFAE	COC(=O)c1c(C)sc(CCNC(=O)C(C)C2CC2)n1	COC(=O)c1c(C)sc(CCNC(=O)C(C)C2CC2)n1	Z3026725072	['Z3026725072', 'methyl 2-[2-(2-cyclopropylpropanamido)ethyl]-5-methyl-1,3-thiazole-4-carboxylate', 'Z3026725072', 'methyl 2-[2-(2-cyclopropylpropanamido)ethyl]-5-methyl-1,3-thiazole-4-carboxylate', None]	296.119463	1.77879	positive	enamdisc	pluskal_enamine_5008_B13_id
CARWQKYPLUCULM-UHFFFAOYSA-N	CARWQKYPLUCULM	O=C(C1Cc2c(ccc(F)c2)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	O=C(C1Cc2c(ccc(F)c2)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	Z1251740563	['Z1251740563', '1-[1-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z1251740563', '1-[1-(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	381.14887	2.590250000000001	positive	enamdisc	pluskal_enamine_5008_B13_id
WKYIWHVQZMWFGT-UHFFFAOYSA-N	WKYIWHVQZMWFGT	COCc1c(NC(=O)C2(C(F)(F)F)CCOCC2)ccc(Cl)c1	COCc1c(NC(=O)C2(C(F)(F)F)CCOCC2)ccc(Cl)c1	CHEMBL4900626	['CHEMBL4900626', 'N-[4-chloro-2-(methoxymethyl)phenyl]-4-(trifluoromethyl)oxane-4-carboxamide', 'CHEMBL4900626', 'N-[4-chloro-2-(methoxymethyl)phenyl]-4-(trifluoromethyl)oxane-4-carboxamide', None]	351.084906	3.3486800000000017	negative	enamdisc	pluskal_enamine_5008_B13_id
GJLZVWHKPHDOHN-GLGOKHISSA-N	GJLZVWHKPHDOHN	CC1CCCN1S(=O)(=O)NC(Cc1ccccc1)C(=O)O	CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O	AKOS026283623	['AKOS026283623', '(2R)-2-{[(2-methylpyrrolidin-1-yl)sulfonyl]amino}-3-phenylpropanoic acid', 'AKOS026283623', '(2R)-2-{[(2-methylpyrrolidin-1-yl)sulfonyl]amino}-3-phenylpropanoic acid', None]	312.114378	0.9462899999999994	both	enamdisc	pluskal_enamine_5008_B13_id
LRDUNWZGNWTCDP-UHFFFAOYSA-N	LRDUNWZGNWTCDP	O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2	O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2	Z432427954	['Z432427954', '1-(adamantan-1-yl)-3-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)urea', 'Z432427954', '1-(adamantan-1-yl)-3-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)urea', None]	338.210661	2.8758800000000013	both	enamdisc	pluskal_enamine_5008_B13_id
OPHWZWSKYJSKGU-UHFFFAOYSA-N	OPHWZWSKYJSKGU	Cc1nc(C)c(C(=O)N(CCO)C2CCC2)s1	Cc1nc(C)c(C(=O)N(CCO)C2CCC2)s1	Z1787926900	['Z1787926900', 'N-cyclobutyl-N-(2-hydroxyethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide', 'Z1787926900', 'N-cyclobutyl-N-(2-hydroxyethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide', None]	254.108899	1.5828099999999998	positive	enamdisc	pluskal_enamine_5008_B13_id
HCMDLQGBKBFQOP-UHFFFAOYSA-N	HCMDLQGBKBFQOP	CC1(c2nccnc2)NC(=O)N(Cc2noc3c2CCCC3)C1=O	CC1(c2nccnc2)NC(=O)N(Cc2noc3c2CCCC3)C1=O	Z2000123360	['Z2000123360', '5-methyl-5-(pyrazin-2-yl)-3-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methyl]imidazolidine-2,4-dione', 'Z2000123360', '5-methyl-5-(pyrazin-2-yl)-3-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methyl]imidazolidine-2,4-dione', None]	327.133139	1.0917599999999998	positive	enamdisc	pluskal_enamine_5008_B13_id
QLQCZJBLGAJCQX-UHFFFAOYSA-N	QLQCZJBLGAJCQX	CC(Nc1c2sccc2ncn1)C(=O)NC(C)(C)C	CC(Nc1c2sccc2ncn1)C(=O)NC(C)(C)C	Z915923980	['Z915923980', 'N-tert-butyl-2-({thieno[3,2-d]pyrimidin-4-yl}amino)propanamide', 'Z915923980', 'N-tert-butyl-2-({thieno[3,2-d]pyrimidin-4-yl}amino)propanamide', None]	278.120132	1.5973699999999995	both	enamdisc	pluskal_enamine_5008_B13_id
IDWNEQVHYBRXSP-UHFFFAOYSA-N	IDWNEQVHYBRXSP	CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1	CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1	AKOS033436377	['AKOS033436377', 'Z1571697295', 'N-{4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl}-2-methyl-2-phenylpropanamide', 'AKOS033436377', 'N-{4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl}-2-methyl-2-phenylpropanamide', None]	351.158292	1.8633699999999995	both	enamdisc	pluskal_enamine_5008_B14_id
DDYSCYSIIVNSSS-UHFFFAOYSA-N	DDYSCYSIIVNSSS	O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCc2c1cccn2	O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCc2c1cccn2	Z2495660927	['Z2495660927', '2-cyclopropyl-6-(1,2,3,4-tetrahydro-1,5-naphthyridine-1-carbonyl)-3,4-dihydropyrimidin-4-one', 'Z2495660927', '2-cyclopropyl-6-(1,2,3,4-tetrahydro-1,5-naphthyridine-1-carbonyl)-3,4-dihydropyrimidin-4-one', None]	296.127326	1.99045	both	enamdisc	pluskal_enamine_5008_B14_id
AJCRDNMGBHSJBI-UHFFFAOYSA-N	AJCRDNMGBHSJBI	OCc1nc(N2Cc3ccccc3OC3(CCOCC3)C2)ncc1	OCc1nc(N2Cc3ccccc3OC3(CCOCC3)C2)ncc1	(2-{4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-oxan]-4-yl}pyrimidin-4-yl)methanol	"[""(2-{4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-oxan]-4-yl}pyrimidin-4-yl)methanol""]"	327.158292	0.96466	positive	enamdisc	pluskal_enamine_5008_B14_id
DFXLMRYQURLLAF-UHFFFAOYSA-N	DFXLMRYQURLLAF	Cc1cc(COCC(=O)N(C)c2ncc(Br)cc2)no1	Cc1cc(COCC(=O)N(C)c2ncc(Br)cc2)no1	Z3078881504	['Z3078881504', 'N-(5-bromopyridin-2-yl)-N-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]acetamide', 'Z3078881504', 'N-(5-bromopyridin-2-yl)-N-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]acetamide', None]	339.021853	1.83009	positive	enamdisc	pluskal_enamine_5008_B14_id
MIEDBCDTPXQYQU-UHFFFAOYSA-N	MIEDBCDTPXQYQU	Cc1nc2c(ccc(C(=O)NC3CCNC34CCC4)c2)c(=O)[nH]1	Cc1nc2c(ccc(C(=O)NC3CCNC34CCC4)c2)c(=O)[nH]1	Z2860102495	['Z2860102495', 'N-{5-azaspiro[3.4]octan-8-yl}-2-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide', 'Z2860102495', 'N-{5-azaspiro[3.4]octan-8-yl}-2-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide', None]	312.158626	1.6079699999999997	both	enamdisc	pluskal_enamine_5008_B14_id
WLKOKULBSIZXDZ-UHFFFAOYSA-N	WLKOKULBSIZXDZ	COc1c(-n2nnnc2C)cc(NC(=O)NCc2cc(C(N)=O)ccc2)cc1	COc1c(-n2nnnc2C)cc(NC(=O)NCc2cc(C(N)=O)ccc2)cc1	AKOS032993437	['AKOS032993437', 'Z1027972766', '3-[({[4-methoxy-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}amino)methyl]benzamide', 'AKOS032993437', '3-[({[4-methoxy-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}amino)methyl]benzamide', None]	381.154937	0.2027600000000007	both	enamdisc	pluskal_enamine_5008_B14_id
MMFXNYBNSQWLSY-UHFFFAOYSA-N	MMFXNYBNSQWLSY	CC(CN1CCOCC1)Nc1c2ccsc2ncn1	CC(CN1CCOCC1)Nc1c2ccsc2ncn1	Z645138958	['Z645138958', 'N-(1-morpholin-4-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-amine', 'N-[1-(morpholin-4-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine', 'Z645138958', 'N-[1-(morpholin-4-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine', None]	278.120132	1.01487	positive	enamdisc	pluskal_enamine_5008_B14_id
MLMWGMWWTDJAJX-UHFFFAOYSA-N	MLMWGMWWTDJAJX	CC(C)(C)NC(=O)c1cccc(-c2ccncc2)c1	CC(C)(C)NC(=O)c1cccc(-c2ccncc2)c1	SCHEMBL13611932	['SCHEMBL13611932', 'Z3834809818', 'N-tert-butyl-3-(pyridin-4-yl)benzamide', 'SCHEMBL13611932', 'N-tert-butyl-3-(pyridin-4-yl)benzamide', None]	254.141913	2.842170000000001	positive	enamdisc	pluskal_enamine_5008_B14_id
CUVKLRWPEDZJEY-WWMYMODYSA-N	CUVKLRWPEDZJEY	CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC2(CC3CCC2C3)O1	CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1	Z1995005069	"['Z1995005069', ""1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholin]-4'-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one"", 'Z1995005069', ""1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholin]-4'-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one"", None]"	381.216475	2.15628	both	enamdisc	pluskal_enamine_5008_B15_id
TZRSCZDDODWQNQ-UHFFFAOYSA-N	TZRSCZDDODWQNQ	CC1CCCCN1C(=O)N(CCC(=O)O)C1CC1	CC1CCCCN1C(=O)N(CCC(=O)O)C1CC1	AKOS010436035	['AKOS010436035', '3-[cyclopropyl(2-methylpiperidine-1-carbonyl)amino]propanoic acid', 'AKOS010436035', '3-[cyclopropyl(2-methylpiperidine-1-carbonyl)amino]propanoic acid', None]	254.163043	1.9199	positive	enamdisc	pluskal_enamine_5008_B15_id
UTJOCVVXUWRGFY-DTWKUNHWSA-N	UTJOCVVXUWRGFY	CC(C)(C)c1nsc(NC(=O)NC2C=CC(CO)C2)n1	CC(C)(C)c1nsc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)n1	3-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea	['3-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea']	296.130697	1.4587799999999995	both	enamdisc	pluskal_enamine_5008_B15_id
VPJPWNRSWCMEIQ-UHFFFAOYSA-N	VPJPWNRSWCMEIQ	O=C(O)CC1CCN(C(=O)c2noc(C3CC3)c2)CC1	O=C(O)CC1CCN(C(=O)c2noc(C3CC3)c2)CC1	AKOS018172090	"['AKOS018172090' 'Z1335064839'
 '2-[1-(5-Cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetic acid']"	278.126657	1.7694800000000002	both	enamdisc	pluskal_enamine_5008_B15_id
RXCARKWKSJRJEU-UHFFFAOYSA-N	RXCARKWKSJRJEU	CCOc1cc(S(=O)(=O)Nc2c(F)cc(C(=O)O)cc2)ccc1	CCOc1cc(S(=O)(=O)Nc2c(F)cc(C(=O)O)cc2)ccc1	Z1999842685	['Z1999842685', '4-(3-ethoxybenzenesulfonamido)-3-fluorobenzoic acid', 'Z1999842685', '4-(3-ethoxybenzenesulfonamido)-3-fluorobenzoic acid', None]	339.057672	1.7176600000000002	negative	enamdisc	pluskal_enamine_5008_B15_id
VXKPICMCAWHVDW-UHFFFAOYSA-N	VXKPICMCAWHVDW	CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21	CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21	AKOS033751152	['AKOS033751152', 'Z2044929891', 'N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide', 'N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2-(3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamide', 'AKOS033751152', 'N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2-(3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamide', None]	351.169525	2.24025	both	enamdisc	pluskal_enamine_5008_B15_id
DNBBGZRJNAQEOU-UHFFFAOYSA-N	DNBBGZRJNAQEOU	Cc1nc(C(=O)NCc2nc(N3CCOCC3)ccc2)ccc1	Cc1nc(C(=O)NCc2nc(N3CCOCC3)ccc2)ccc1	AKOS033567551	['AKOS033567551', 'Z1726970096', '6-methyl-N-[(6-morpholin-4-ylpyridin-2-yl)methyl]pyridine-2-carboxamide', '6-methyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}pyridine-2-carboxamide', 'AKOS033567551', '6-methyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}pyridine-2-carboxamide', None]	312.158626	1.0068800000000002	positive	enamdisc	pluskal_enamine_5008_B15_id
URHLDITXBYURGG-UHFFFAOYSA-N	URHLDITXBYURGG	COc1c(OC)cc2CCN(C(=O)c3c(C)nncc3)CCc2c1	COc1c(OC)cc2CCN(C(=O)c3c(C)nncc3)CCc2c1	AKOS033384032	['AKOS033384032', 'Z1505795758', '7,8-dimethoxy-3-(3-methylpyridazine-4-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine', 'AKOS033384032', '7,8-dimethoxy-3-(3-methylpyridazine-4-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine', None]	327.158292	0.8995599999999997	positive	enamdisc	pluskal_enamine_5008_B15_id
SQSZKWAIMQPICK-UHFFFAOYSA-N	SQSZKWAIMQPICK	O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1	O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1	3-(hydroxymethyl)-N-[(1r,3r)-3-(2-fluorophenyl)cyclobutyl]azetidine-1-carboxamide	['3-(hydroxymethyl)-N-[(1r,3r)-3-(2-fluorophenyl)cyclobutyl]azetidine-1-carboxamide']	278.143056	1.65069	both	enamdisc	pluskal_enamine_5008_B16_id
YOERHBAUZSUXOA-UHFFFAOYSA-N	YOERHBAUZSUXOA	CC1(C2CC2)CCN(C(=O)C(=O)Nc2ccc(N3CC4CCC3C4)cc2)CC1	CC1(C2CC2)CCN(C(=O)C(=O)Nc2ccc(N3CC4CCC3C4)cc2)CC1	Z2173454029	['Z2173454029', 'N-(4-{2-azabicyclo[2.2.1]heptan-2-yl}phenyl)-2-(4-cyclopropyl-4-methylpiperidin-1-yl)-2-oxoacetamide', 'Z2173454029', 'N-(4-{2-azabicyclo[2.2.1]heptan-2-yl}phenyl)-2-(4-cyclopropyl-4-methylpiperidin-1-yl)-2-oxoacetamide', None]	381.241627	2.891280000000002	positive	enamdisc	pluskal_enamine_5008_B16_id
VYRYUHWAFALCLK-UHFFFAOYSA-N	VYRYUHWAFALCLK	O=C(NCCC(=O)N1CCOCC1)C1CCCC1	O=C(NCCC(=O)N1CCOCC1)C1CCCC1	AKOS009182994	['AKOS009182994', 'N-(3-morpholin-4-yl-3-oxopropyl)cyclopentanecarboxamide', 'Z332894012', 'N-[3-(morpholin-4-yl)-3-oxopropyl]cyclopentanecarboxamide', 'AKOS009182994', 'N-[3-(morpholin-4-yl)-3-oxopropyl]cyclopentanecarboxamide', None]	254.163043	0.5416999999999994	positive	enamdisc	pluskal_enamine_5008_B16_id
CSEFVHRSIRHNIB-UHFFFAOYSA-N	CSEFVHRSIRHNIB	CC(C)Cn1ncc(Nc2c3cc[nH]c3ncn2)c1C1CC1	CC(C)Cn1ncc(Nc2c3cc[nH]c3ncn2)c1C1CC1	CHEMBL4940251	['CHEMBL4940251', 'AKOS033770949', 'Z2143529519', 'N-[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine', '5-cyclopropyl-1-(2-methylpropyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-4-amine', 'CHEMBL4940251', '5-cyclopropyl-1-(2-methylpropyl)-N-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-4-amine', None]	296.174945	2.18705	positive	enamdisc	pluskal_enamine_5008_B16_id
XTKZSPUJQAZGQZ-UHFFFAOYSA-N	XTKZSPUJQAZGQZ	COCCn1nnc2c1CCN(C(=O)c1c(C)c3ccccc3nc1)C2	COCCn1nnc2c1CCN(C(=O)c1c(C)c3ccccc3nc1)C2	AKOS033810821	['AKOS033810821', 'Z2231371673', '[1-(2-methoxyethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylquinolin-3-yl)methanone', '3-[1-(2-methoxyethyl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl]-4-methylquinoline', 'AKOS033810821', '3-[1-(2-methoxyethyl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl]-4-methylquinoline', None]	351.169525	1.332359999999999	positive	enamdisc	pluskal_enamine_5008_B16_id
KZWHVDWFKGSCLN-UHFFFAOYSA-N	KZWHVDWFKGSCLN	CCc1cc(=O)nc(-c2cc(NC(=O)C3CCCN3)ccc2)[nH]1	CCc1cc(=O)nc(-c2cc(NC(=O)C3CCCN3)ccc2)[nH]1	N-[3-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]pyrrolidine-2-carboxamide	['N-[3-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]pyrrolidine-2-carboxamide']	312.158626	1.7743499999999996	both	enamdisc	pluskal_enamine_5008_B16_id
VBSBPMSWRUIANE-UHFFFAOYSA-N	VBSBPMSWRUIANE	CCC1C(=O)NCCN1S(=O)(=O)c1cc2c(cc1)nc(C)s2	CCC1C(=O)NCCN1S(=O)(=O)c1cc2c(cc1)nc(C)s2	Z2200346057	['Z2200346057', '3-ethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazin-2-one', 'Z2200346057', '3-ethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazin-2-one', None]	339.071133	0.9126800000000004	positive	enamdisc	pluskal_enamine_5008_B16_id
BROZGOWUSASUFD-UHFFFAOYSA-N	BROZGOWUSASUFD	O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1	O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1	Z3216016158	['Z3216016158', '1-[2-(oxan-3-yl)ethanesulfonyl]-3-(1H-pyrazol-5-yl)piperidine', 'Z3216016158', '1-[2-(oxan-3-yl)ethanesulfonyl]-3-(1H-pyrazol-5-yl)piperidine', None]	327.161663	1.6808899999999996	both	enamdisc	pluskal_enamine_5008_B16_id
RXNBNZWUZWYTDQ-UHFFFAOYSA-N	RXNBNZWUZWYTDQ	O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1C2COCC1C2	O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1C2COCC1C2	6-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}-3-oxa-6-azabicyclo[3.1.1]heptane	['6-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}-3-oxa-6-azabicyclo[3.1.1]heptane']	339.083076	1.87926	positive	enamdisc	pluskal_enamine_5008_B17_id
SYSSLXSWQULSHI-UHFFFAOYSA-N	SYSSLXSWQULSHI	Cc1c(NC(=O)N2CCOC3(CCC3)C2)cc(Cc2ccccn2)cc1	Cc1c(NC(=O)N2CCOC3(CCC3)C2)cc(Cc2ccccn2)cc1	Z2018499851	['Z2018499851', 'N-{2-methyl-5-[(pyridin-2-yl)methyl]phenyl}-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide', 'Z2018499851', 'N-{2-methyl-5-[(pyridin-2-yl)methyl]phenyl}-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide', None]	351.194677	3.2228800000000017	both	enamdisc	pluskal_enamine_5008_B17_id
JZXICMSLWYWSMH-FZMZJTMJSA-N	JZXICMSLWYWSMH	CCNCc1ccccc1NC(=O)C1OCCOC1C	CCNCc1ccccc1NC(=O)[C@H]1OCCO[C@H]1C	rac-(2R,3R)-N-{2-[(ethylamino)methyl]phenyl}-3-methyl-1,4-dioxane-2-carboxamide	['rac-(2R,3R)-N-{2-[(ethylamino)methyl]phenyl}-3-methyl-1,4-dioxane-2-carboxamide']	278.163043	1.1031799999999996	positive	enamdisc	pluskal_enamine_5008_B17_id
IZRSUUIHALXNQR-UHFFFAOYSA-N	IZRSUUIHALXNQR	CN(C)C(=O)c1ccc(C(=O)Nc2cn(CC3CC3)nc2)cc1	CN(C)C(=O)c1ccc(C(=O)Nc2cn(CC3CC3)nc2)cc1	N4-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]-N1,N1-dimethylbenzene-1,4-dicarboxamide	['N4-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]-N1,N1-dimethylbenzene-1,4-dicarboxamide']	312.158626	1.75717	both	enamdisc	pluskal_enamine_5008_B17_id
CZXLOPDGLJTQBD-UHFFFAOYSA-N	CZXLOPDGLJTQBD	CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12	CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12	Z1268591133	['Z1268591133', '2-(aminomethyl)-N-[1-(naphthalen-1-yl)ethyl]cyclopentane-1-carboxamide', 'Z1268591133', '2-(aminomethyl)-N-[1-(naphthalen-1-yl)ethyl]cyclopentane-1-carboxamide', None]	296.188863	2.908870000000001	positive	enamdisc	pluskal_enamine_5008_B17_id
HVEZRJYSYVPOBU-UHFFFAOYSA-N	HVEZRJYSYVPOBU	O=C(O)CC1COCCN1C(=O)c1cccs1	O=C(O)CC1COCCN1C(=O)c1cccs1	AKOS018981714	['AKOS018981714', 'Z1404667844', '2-[4-(thiophene-2-carbonyl)morpholin-3-yl]acetic acid', 'AKOS018981714', '2-[4-(thiophene-2-carbonyl)morpholin-3-yl]acetic acid', None]	255.056529	1.0090899999999996	both	enamdisc	pluskal_enamine_5008_B17_id
UVNUDJMPQFXOPI-UHFFFAOYSA-N	UVNUDJMPQFXOPI	CCC(CC)CN(CCC#N)C(=O)c1nn(C(C)(C)C)cc1Br	CCC(CC)CN(CCC#N)C(=O)c1nn(C(C)(C)C)cc1Br	Z2627884133	['Z2627884133', '4-bromo-1-tert-butyl-N-(2-cyanoethyl)-N-(2-ethylbutyl)pyrazole-3-carboxamide', '4-bromo-1-tert-butyl-N-(2-cyanoethyl)-N-(2-ethylbutyl)-1H-pyrazole-3-carboxamide', 'Z2627884133', '4-bromo-1-tert-butyl-N-(2-cyanoethyl)-N-(2-ethylbutyl)-1H-pyrazole-3-carboxamide', None]	382.136824	4.137970000000004	positive	enamdisc	pluskal_enamine_5008_B17_id
JOUFWIDZYXYGII-UHFFFAOYSA-N	JOUFWIDZYXYGII	O=C(NCc1nnc2CCCCn21)C1NCCOc2ccccc21	O=C(NCc1nnc2CCCCn21)C1NCCOc2ccccc21	N-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide	['N-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide']	327.169525	0.3273600000000001	both	enamdisc	pluskal_enamine_5008_B17_id
QWJVCIONEBKMSJ-UHFFFAOYSA-N	QWJVCIONEBKMSJ	CC(C)(C)c1csc(C2CN(C(=O)NC3CCCCC3)CCO2)n1	CC(C)(C)c1csc(C2CN(C(=O)NC3CCCCC3)CCO2)n1	AKOS031687402	['AKOS031687402', 'Z2010165053', '2-(4-tert-butyl-1,3-thiazol-2-yl)-N-cyclohexylmorpholine-4-carboxamide', 'AKOS031687402', '2-(4-tert-butyl-1,3-thiazol-2-yl)-N-cyclohexylmorpholine-4-carboxamide', None]	351.198048	3.746780000000003	positive	enamdisc	pluskal_enamine_5008_B18_id
ZNLWBOJNCRBAFO-ZETCQYMHSA-N	ZNLWBOJNCRBAFO	O=C(O)C(O)CNS(=O)(=O)c1c(Cl)ccc(F)c1	O=C(O)[C@@H](O)CNS(=O)(=O)c1c(Cl)ccc(F)c1	(2S)-3-(2-chloro-5-fluorobenzenesulfonamido)-2-hydroxypropanoic acid	['(2S)-3-(2-chloro-5-fluorobenzenesulfonamido)-2-hydroxypropanoic acid']	296.987399	0.0948900000000002	negative	enamdisc	pluskal_enamine_5008_B18_id
PVGNZECXIAINME-UHFFFAOYSA-N	PVGNZECXIAINME	Cc1ccccc1C(=O)NCC(=O)N1CCCC(n2cncn2)C1	Cc1ccccc1C(=O)NCC(=O)N1CCCC(n2cncn2)C1	AKOS033064727	['AKOS033064727', '2-methyl-N-{2-oxo-2-[3-(1H-1,2,4-triazol-1-yl)piperidin-1-yl]ethyl}benzamide', 'AKOS033064727', '2-methyl-N-{2-oxo-2-[3-(1H-1,2,4-triazol-1-yl)piperidin-1-yl]ethyl}benzamide', None]	327.169525	1.0705999999999998	both	enamdisc	pluskal_enamine_5008_B18_id
MVTBCSKFMMGFPT-UHFFFAOYSA-N	MVTBCSKFMMGFPT	Cn1ccnc1COCC(=O)NC12CCCC1NCC2	Cn1ccnc1COCC(=O)NC12CCCC1NCC2	Z3133987653	['Z3133987653', '2-[(1-methyl-1H-imidazol-2-yl)methoxy]-N-{octahydrocyclopenta[b]pyrrol-3a-yl}acetamide', 'Z3133987653', '2-[(1-methyl-1H-imidazol-2-yl)methoxy]-N-{octahydrocyclopenta[b]pyrrol-3a-yl}acetamide', None]	278.174276	0.2827900000000004	positive	enamdisc	pluskal_enamine_5008_B18_id
RUETXVUQEMHSIJ-UHFFFAOYSA-N	RUETXVUQEMHSIJ	O=C(O)CC1COCCN1C(=O)c1cscc1	O=C(O)CC1COCCN1C(=O)c1cscc1	AKOS018981042	['AKOS018981042', '2-[4-(thiophene-3-carbonyl)morpholin-3-yl]acetic acid', 'AKOS018981042', '2-[4-(thiophene-3-carbonyl)morpholin-3-yl]acetic acid', None]	255.056529	1.0090899999999998	both	enamdisc	pluskal_enamine_5008_B18_id
YMNSNMMTASJHRK-LBPRGKRZSA-N	YMNSNMMTASJHRK	Cc1c(S(=O)(=O)NC(Cc2ccc(O)cc2)C(=O)O)cnn1C	Cc1c(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cnn1C	Z2205429879	['Z2205429879', '(2S)-2-(1,5-dimethyl-1H-pyrazole-4-sulfonamido)-3-(4-hydroxyphenyl)propanoic acid', 'Z2205429879', '(2S)-2-(1,5-dimethyl-1H-pyrazole-4-sulfonamido)-3-(4-hydroxyphenyl)propanoic acid', None]	339.088892	-0.2715200000000004	both	enamdisc	pluskal_enamine_5008_B18_id
QHDQXHVRQRBQHM-UHFFFAOYSA-N	QHDQXHVRQRBQHM	CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1	CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1	Z1511887529	['Z1511887529', '3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,2-dimethyloxan-4-yl)urea', 'Z1511887529', '3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,2-dimethyloxan-4-yl)urea', None]	312.161997	2.47938	both	enamdisc	pluskal_enamine_5008_B18_id
BPAACBFEHUAJEX-UHFFFAOYSA-N	BPAACBFEHUAJEX	CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1	CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1	AKOS033756675	['AKOS033756675', 'Z2072193328', '5-(acetamidomethyl)-N-cyclohexylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide', 'N-(cyclohexanesulfonyl)-5-(acetamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', 'AKOS033756675', 'N-(cyclohexanesulfonyl)-5-(acetamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', None]	382.167476	0.8644800000000001	both	enamdisc	pluskal_enamine_5008_B18_id
HCYLTLZPLOJWEO-UHFFFAOYSA-N	HCYLTLZPLOJWEO	COc1ncc(NC(=O)NCC2CCN(C)CC2)cc1	COc1ncc(NC(=O)NCC2CCN(C)CC2)cc1	Z1004155500	['Z1004155500', '1-(6-Methoxypyridin-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea', '3-(6-methoxypyridin-3-yl)-1-[(1-methylpiperidin-4-yl)methyl]urea', 'Z1004155500', '3-(6-methoxypyridin-3-yl)-1-[(1-methylpiperidin-4-yl)methyl]urea', None]	278.174276	0.7104799999999998	both	enamdisc	pluskal_enamine_5008_B19_id
LYMQRMYHHQTWRI-UHFFFAOYSA-N	LYMQRMYHHQTWRI	CC1c2c(CCN1c1ncc(C#N)cc1)scc2	CC1c2c(CCN1c1ncc(C#N)cc1)scc2	AKOS005942192	['AKOS005942192', '6-{4-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyridine-3-carbonitrile', 'AKOS005942192', '6-{4-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyridine-3-carbonitrile', None]	255.083018	2.5937400000000004	positive	enamdisc	pluskal_enamine_5008_B19_id
HOMOFURNMOPKKN-UHFFFAOYSA-N	HOMOFURNMOPKKN	CCOc1ccc(CC(=O)N2CCC(c3ccnn3C)CC2)cc1	CCOc1ccc(CC(=O)N2CCC(c3ccnn3C)CC2)cc1	AKOS033187087	['AKOS033187087', 'Z1240425302', '2-(4-ethoxyphenyl)-1-[4-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one', 'AKOS033187087', '2-(4-ethoxyphenyl)-1-[4-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one', None]	327.194677	2.19567	positive	enamdisc	pluskal_enamine_5008_B19_id
MTPASCLNSNVOOE-UHFFFAOYSA-N	MTPASCLNSNVOOE	CCOc1ccc(S(=O)(=O)NC(C(=O)O)c2cn(C)nc2)cc1	CCOc1ccc(S(=O)(=O)NC(C(=O)O)c2cn(C)nc2)cc1	AKOS033574060	['AKOS033574060', 'Z1480712007', '2-(4-ethoxybenzenesulfonamido)-2-(1-methyl-1H-pyrazol-4-yl)acetic acid', 'AKOS033574060', '2-(4-ethoxybenzenesulfonamido)-2-(1-methyl-1H-pyrazol-4-yl)acetic acid', None]	339.088892	0.2978700000000003	both	enamdisc	pluskal_enamine_5008_B19_id
WOTNLPREILLNPJ-UHFFFAOYSA-N	WOTNLPREILLNPJ	CC(C)CS(=O)(=O)N1CCCC(c2nnc3CCCn32)C1	CC(C)CS(=O)(=O)N1CCCC(c2nnc3CCCn32)C1	1-(2-methylpropanesulfonyl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine	['1-(2-methylpropanesulfonyl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine']	312.161997	1.28008	positive	enamdisc	pluskal_enamine_5008_B19_id
HZAQISTWLXEKJZ-UHFFFAOYSA-N	HZAQISTWLXEKJZ	COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1	COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1	AKOS033395892	['AKOS033395892', '5-[3-(6-methoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole', 'AKOS033395892', '5-[3-(6-methoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole', None]	297.122575	1.1292399999999998	positive	enamdisc	pluskal_enamine_5008_B19_id
ZJTPBCXBWCDBKR-UHFFFAOYSA-N	ZJTPBCXBWCDBKR	CCNc1nc(C(=O)N2CCN(c3nc(CC)ns3)CC2)cs1	CCNc1nc(C(=O)N2CCN(c3nc(CC)ns3)CC2)cs1	AKOS033356568	['AKOS033356568', 'Z1452676427', 'N-ethyl-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine', 'AKOS033356568', 'N-ethyl-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine', None]	352.114001	1.08056	positive	enamdisc	pluskal_enamine_5008_B19_id
YASAWKZPACAFNL-CYBMUJFWSA-N	YASAWKZPACAFNL	Cn1c(N2CCC(NC(=O)Cc3cn4ccccc4n3)C2)cc(=O)n(C)c1=O	Cn1c(N2CC[C@@H](NC(=O)Cc3cn4ccccc4n3)C2)cc(=O)n(C)c1=O	Z3686949804	['Z3686949804', 'N-[(3R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]-2-{imidazo[1,2-a]pyridin-2-yl}acetamide', 'Z3686949804', 'N-[(3R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]-2-{imidazo[1,2-a]pyridin-2-yl}acetamide', None]	382.175339	0.8195500000000004	both	enamdisc	pluskal_enamine_5008_B19_id
ZYDRPWJADJPXMB-UHFFFAOYSA-N	ZYDRPWJADJPXMB	CC(NC1CCOC2(CCC2)C1)C(C)(C)n1cncn1	CC(NC1CCOC2(CCC2)C1)C(C)(C)n1cncn1	AKOS031723718	['AKOS031723718', 'Z2039778791', 'N-[3-methyl-3-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-oxaspiro[3.5]nonan-8-amine', 'AKOS031723718', 'N-[3-methyl-3-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-oxaspiro[3.5]nonan-8-amine', None]	278.210661	2.093	positive	enamdisc	pluskal_enamine_5008_B20_id
HNOWOECEKPHTLC-UHFFFAOYSA-N	HNOWOECEKPHTLC	CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1	CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1	Z1833679213	['Z1833679213', '4-(2,2-dimethylpropanoyl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide', 'Z1833679213', '4-(2,2-dimethylpropanoyl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide', None]	297.125946	0.8796900000000001	both	enamdisc	pluskal_enamine_5008_B20_id
NCAZHHKGNZOZFW-SKDRFNHKSA-N	NCAZHHKGNZOZFW	COc1c(F)c(C(=O)NCC2CCC(c3n[nH]c(C)n3)O2)c(F)cc1	COc1c(F)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)c(F)cc1	2,6-difluoro-3-methoxy-N-{[(2R,5S)-5-(3-methyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}benzamide	['2,6-difluoro-3-methoxy-N-{[(2R,5S)-5-(3-methyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}benzamide']	352.134697	1.4234799999999994	both	enamdisc	pluskal_enamine_5008_B20_id
FCWDQPSWCREWIQ-UHFFFAOYSA-N	FCWDQPSWCREWIQ	O=c1c2ccccc2nc(N2CCC3CCCCC3C2)n1CCO	O=c1c2ccccc2nc(N2CCC3CCCCC3C2)n1CCO	Z2967562300	['Z2967562300', '2-(decahydroisoquinolin-2-yl)-3-(2-hydroxyethyl)-3,4-dihydroquinazolin-4-one', 'Z2967562300', '2-(decahydroisoquinolin-2-yl)-3-(2-hydroxyethyl)-3,4-dihydroquinazolin-4-one', None]	327.194677	2.496160000000001	positive	enamdisc	pluskal_enamine_5008_B20_id
RYIVMJVMEGYZSY-UHFFFAOYSA-N	RYIVMJVMEGYZSY	CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1	CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1	AKOS034138475	['AKOS034138475', 'Z3063545600', 'N-(3-methyl-1-phenylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide', 'N-(3-methyl-1-phenylbutyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide', 'AKOS034138475', 'N-(3-methyl-1-phenylbutyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide', None]	312.195011	2.634680000000001	both	enamdisc	pluskal_enamine_5008_B20_id
VODXZCBKDUIPLH-UHFFFAOYSA-N	VODXZCBKDUIPLH	CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12	CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12	Z1511109492	"['Z1511109492', ""1'-acetyl-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-4'-carbonitrile"", 'Z1511109492', ""1'-acetyl-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-4'-carbonitrile"", None]"	255.100777	0.4430599999999996	both	enamdisc	pluskal_enamine_5008_B20_id
NUXSDTROOWCECU-UHFFFAOYSA-N	NUXSDTROOWCECU	O=C(O)C1c2ccccc2OCCN1C(=O)C1CCC(F)(F)CC1	O=C(O)C1c2ccccc2OCCN1C(=O)C1CCC(F)(F)CC1	Z2912210679	['Z2912210679', '4-(4,4-difluorocyclohexanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', 'Z2912210679', '4-(4,4-difluorocyclohexanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', None]	339.128215	2.34168	positive	enamdisc	pluskal_enamine_5008_B20_id
LTHXSTWYYRQKSJ-UHFFFAOYSA-N	LTHXSTWYYRQKSJ	CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1	CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1	AKOS034596202	"['AKOS034596202' 'Z806525622'
 '1-(2-ethoxybenzoyl)-N-[2-(4-hydroxyphenyl)ethyl]pyrrolidine-2-carboxamide']"	382.189257	1.7201599999999997	both	enamdisc	pluskal_enamine_5008_B20_id
RYDGAUVXRONMHS-UHFFFAOYSA-N	RYDGAUVXRONMHS	Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1	Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1	CHEMBL4894540	['CHEMBL4894540', 'AKOS033447574', 'Z1587975804', 'N,N-bis(2-hydroxyethyl)-4,5-dimethylthiophene-2-sulfonamide', 'CHEMBL4894540', 'N,N-bis(2-hydroxyethyl)-4,5-dimethylthiophene-2-sulfonamide', None]	279.0599	0.1228099999999999	both	enamdisc	pluskal_enamine_5008_B21_id
URKAJQHAMUEBSY-UHFFFAOYSA-N	URKAJQHAMUEBSY	COc1cccc(C(=O)Nc2cc(-n3cnnn3)c(C)cc2)c1OC	COc1cccc(C(=O)Nc2cc(-n3cnnn3)c(C)cc2)c1OC	AKOS008627672	['AKOS008627672', 'Z364688940', '2,3-dimethoxy-N-[4-methyl-3-(tetrazol-1-yl)phenyl]benzamide', '2,3-dimethoxy-N-[4-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]benzamide', 'AKOS008627672', '2,3-dimethoxy-N-[4-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]benzamide', None]	339.133139	0.6353599999999995	both	enamdisc	pluskal_enamine_5008_B21_id
MSETYNXDANHMDK-UHFFFAOYSA-N	MSETYNXDANHMDK	CC1(C)CCC(C(=O)NCCc2nnc(-c3ccccc3)o2)CC1	CC1(C)CCC(C(=O)NCCc2nnc(-c3ccccc3)o2)CC1	AKOS033354926	['AKOS033354926', 'Z1450920764', '4,4-dimethyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]cyclohexane-1-carboxamide', 'AKOS033354926', '4,4-dimethyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]cyclohexane-1-carboxamide', None]	327.194677	3.1769700000000016	positive	enamdisc	pluskal_enamine_5008_B21_id
RBVJVOGGGWOWOS-UHFFFAOYSA-N	RBVJVOGGGWOWOS	Cn1nc(-c2cnccc2)cc1C(=O)NC1(C(F)(F)F)CCCCC1	Cn1nc(-c2cnccc2)cc1C(=O)NC1(C(F)(F)F)CCCCC1	CHEMBL5000066	['CHEMBL5000066', 'Z2906004365', '1-methyl-3-(pyridin-3-yl)-N-[1-(trifluoromethyl)cyclohexyl]-1H-pyrazole-5-carboxamide', 'CHEMBL5000066', '1-methyl-3-(pyridin-3-yl)-N-[1-(trifluoromethyl)cyclohexyl]-1H-pyrazole-5-carboxamide', None]	352.151096	3.042370000000002	both	enamdisc	pluskal_enamine_5008_B21_id
CPUDNVMIFOUYDK-UHFFFAOYSA-N	CPUDNVMIFOUYDK	CN1CCN(C(=O)CCNC(=O)N2CCCC(CO)C2)CC1	CN1CCN(C(=O)CCNC(=O)N2CCCC(CO)C2)CC1	Z510607354	"['Z510607354'
 '3-(hydroxymethyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carboxamide']"	312.216141	-0.4355999999999975	positive	enamdisc	pluskal_enamine_5008_B21_id
WVTVUPORXRLVHJ-UHFFFAOYSA-N	WVTVUPORXRLVHJ	NC(=O)NCC1CCCN(C(=O)NCc2ccccc2Oc2ccccc2)C1	NC(=O)NCC1CCCN(C(=O)NCc2ccccc2Oc2ccccc2)C1	3-[(carbamoylamino)methyl]-N-[(2-phenoxyphenyl)methyl]piperidine-1-carboxamide	['3-[(carbamoylamino)methyl]-N-[(2-phenoxyphenyl)methyl]piperidine-1-carboxamide']	382.200491	2.089269999999999	both	enamdisc	pluskal_enamine_5008_B21_id
MPLZGVZHRCONDL-UHFFFAOYSA-N	MPLZGVZHRCONDL	O=C(NC1CCNCC1)c1c2ncccc2ccc1	O=C(NC1CCNCC1)c1c2ncccc2ccc1	AKOS006130635	['AKOS006130635', 'N-piperidin-4-ylquinoline-8-carboxamide', 'Z927319216', 'N-(piperidin-4-yl)quinoline-8-carboxamide', 'AKOS006130635', 'N-(piperidin-4-yl)quinoline-8-carboxamide', None]	255.137162	1.2334699999999994	positive	enamdisc	pluskal_enamine_5008_B21_id
RHNLABLGDMRVDJ-UHFFFAOYSA-N	RHNLABLGDMRVDJ	CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1	CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1	Z2042374646	['Z2042374646', 'N-(4-fluorophenyl)-3-(1H-indazol-1-yl)-2-methylpropanamide', 'Z2042374646', 'N-(4-fluorophenyl)-3-(1H-indazol-1-yl)-2-methylpropanamide', None]	297.12774	2.6411700000000007	both	enamdisc	pluskal_enamine_5008_B21_id
IXJLTPSHXPWBDJ-UHFFFAOYSA-N	IXJLTPSHXPWBDJ	COc1cccc2c(C(=O)N3CC(F)(CO)C3)cnn12	COc1cccc2c(C(=O)N3CC(F)(CO)C3)cnn12	(3-fluoro-1-{7-methoxypyrazolo[1,5-a]pyridine-3-carbonyl}azetidin-3-yl)methanol	['(3-fluoro-1-{7-methoxypyrazolo[1,5-a]pyridine-3-carbonyl}azetidin-3-yl)methanol']	279.10192	-0.2320300000000001	positive	enamdisc	pluskal_enamine_5008_B22_id
BSKBTJQMAFFDQD-UHFFFAOYSA-N	BSKBTJQMAFFDQD	CN(CC1CC1)C(=O)Cn1ccc(-c2ccccc2)nc1=O	CN(CC1CC1)C(=O)Cn1ccc(-c2ccccc2)nc1=O	Z2898169345	['Z2898169345', 'N-(cyclopropylmethyl)-N-methyl-2-(2-oxo-4-phenyl-1,2-dihydropyrimidin-1-yl)acetamide', 'Z2898169345', 'N-(cyclopropylmethyl)-N-methyl-2-(2-oxo-4-phenyl-1,2-dihydropyrimidin-1-yl)acetamide', None]	297.147727	2.29857	positive	enamdisc	pluskal_enamine_5008_B22_id
GURSRRAYZOLHHJ-UHFFFAOYSA-N	GURSRRAYZOLHHJ	COC(=O)c1c(C)nc(NCC2CCCO2)s1	COC(=O)c1c(C)nc(NCC2CCCO2)s1	943117-47-3	"['943117-47-3'
 'methyl 4-methyl-2-(oxolan-2-ylmethylamino)-1,3-thiazole-5-carboxylate'
 'AKOS000349095' 'AKOS017323123' 'EN300-13602800' 'Z1003596960'
 'methyl 4-methyl-2-{[(oxolan-2-yl)methyl]amino}-1,3-thiazole-5-carboxylate']"	256.088163	1.33899	positive	enamdisc	pluskal_enamine_5008_B22_id
BTUXDOZHOFSNII-UHFFFAOYSA-N	BTUXDOZHOFSNII	COc1c(C)c(Cn2nnc(C(C)(C)S(C)(=O)=O)n2)ncc1C	COc1c(C)c(Cn2nnc(C(C)(C)S(C)(=O)=O)n2)ncc1C	Z2991905214	['Z2991905214', '2-{[5-(2-methanesulfonylpropan-2-yl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-4-methoxy-3,5-dimethylpyridine', 'Z2991905214', '2-{[5-(2-methanesulfonylpropan-2-yl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-4-methoxy-3,5-dimethylpyridine', None]	339.136511	0.3402899999999995	positive	enamdisc	pluskal_enamine_5008_B22_id
OPAQXVSNWVLCTQ-UHFFFAOYSA-N	OPAQXVSNWVLCTQ	Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1	Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1	Z2038177881	['Z2038177881', 'N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,2-dichlorocyclopropane-1-carboxamide', 'Z2038177881', 'N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,2-dichlorocyclopropane-1-carboxamide', None]	312.969082	0.0205900000000002	negative	enamdisc	pluskal_enamine_5008_B22_id
XZBNUVBPNXEMGR-UHFFFAOYSA-N	XZBNUVBPNXEMGR	O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1	O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1	AKOS034762663	['AKOS034762663', 'Z981381164', 'N-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide', 'AKOS034762663', 'N-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide', None]	382.211724	1.7573799999999995	both	enamdisc	pluskal_enamine_5008_B22_id
ZMSNXCPWQBVKHE-UHFFFAOYSA-N	ZMSNXCPWQBVKHE	COCc1c(C(=O)N2CC(C)CC(C)C2)cnn1-c1ccccc1	COCc1c(C(=O)N2CC(C)CC(C)C2)cnn1-c1ccccc1	Z1698596039	['Z1698596039', '1-[5-(methoxymethyl)-1-phenyl-1H-pyrazole-4-carbonyl]-3,5-dimethylpiperidine', 'Z1698596039', '1-[5-(methoxymethyl)-1-phenyl-1H-pyrazole-4-carbonyl]-3,5-dimethylpiperidine', None]	327.194677	2.837370000000001	positive	enamdisc	pluskal_enamine_5008_B22_id
WQIXGRVSLXQRIX-UHFFFAOYSA-N	WQIXGRVSLXQRIX	Cc1c(C)c(N2CCN(C(=O)c3nc4c(cc3)oc(=O)[nH]4)CC2)ccc1	Cc1c(C)c(N2CCN(C(=O)c3nc4c(cc3)oc(=O)[nH]4)CC2)ccc1	5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2H,3H-[1,3]oxazolo[4,5-b]pyridin-2-one	['5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2H,3H-[1,3]oxazolo[4,5-b]pyridin-2-one']	352.153541	2.0220700000000003	both	enamdisc	pluskal_enamine_5008_B22_id
WWMKAQNTYYHSRO-UHFFFAOYSA-N	WWMKAQNTYYHSRO	CC(C)(C)C(=O)N1CCC(Cn2cc(-c3ccccn3)nn2)CC1	CC(C)(C)C(=O)N1CCC(Cn2cc(-c3ccccn3)nn2)CC1	Z2846681338	['Z2846681338', '2,2-dimethyl-1-(4-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one', 'Z2846681338', '2,2-dimethyl-1-(4-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one', None]	327.20591	2.2447800000000004	positive	enamdisc	pluskal_enamine_5008_C3_id
ZHSKWJRKECBSQP-JSGCOSHPSA-N	ZHSKWJRKECBSQP	Cn1cc(C(N)=O)cc1C(=O)NCC1CC1c1ccccc1	Cn1cc(C(N)=O)cc1C(=O)NC[C@@H]1C[C@H]1c1ccccc1	CHEMBL4925065	['CHEMBL4925065', 'AKOS034809933', 'Z2231974352', '1-methyl-2-N-[[(1R,2R)-2-phenylcyclopropyl]methyl]pyrrole-2,4-dicarboxamide', '1-methyl-N2-{[(1R,2R)-2-phenylcyclopropyl]methyl}-1H-pyrrole-2,4-dicarboxamide', 'CHEMBL4925065', '1-methyl-N2-{[(1R,2R)-2-phenylcyclopropyl]methyl}-1H-pyrrole-2,4-dicarboxamide', None]	297.147727	1.4933699999999996	both	enamdisc	pluskal_enamine_5008_C3_id
BXXUPNIEAXMYKI-MRVPVSSYSA-N	BXXUPNIEAXMYKI	Cc1c(C(=O)NC(C(=O)O)C(C)(C)C)scn1	Cc1c(C(=O)N[C@H](C(=O)O)C(C)(C)C)scn1	Z756466130	['Z756466130', '(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]butanoic acid', '(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)formamido]butanoic acid', 'Z756466130', '(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)formamido]butanoic acid', None]	256.088163	1.5711999999999997	both	enamdisc	pluskal_enamine_5008_C3_id
OIQBCYOIINVYQZ-RTBURBONSA-N	OIQBCYOIINVYQZ	Cn1nccc1C1CN(C(=O)CCN2CCN(c3ccccc3)CC2)CC1N	Cn1nccc1[C@@H]1CN(C(=O)CCN2CCN(c3ccccc3)CC2)C[C@H]1N	Z3043049774	['Z3043049774', '1-[(3S,4R)-3-amino-4-(1-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one', 'Z3043049774', '1-[(3S,4R)-3-amino-4-(1-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one', None]	382.24811	0.450180000000003	positive	enamdisc	pluskal_enamine_5008_C3_id
LVJWYBMGQICBBJ-MLGHIDQZSA-N	LVJWYBMGQICBBJ	O=C(NC1CC=CCC1C(=O)O)C1CCC2CC1CO2	O=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2C[C@@H]1CO2	Z3510079252	['Z3510079252', '(1RS,6SR)-6-[(1RS&,2SR&,5RS&)-6-oxabicyclo[3.2.1]octane-2-amido]cyclohex-3-ene-1-carboxylic acid', 'Z3510079252', '(1RS,6SR)-6-[(1RS&,2SR&,5RS&)-6-oxabicyclo[3.2.1]octane-2-amido]cyclohex-3-ene-1-carboxylic acid', None]	279.147058	1.3370999999999995	both	enamdisc	pluskal_enamine_5008_C3_id
HHNAFVKOQTWFAD-UHFFFAOYSA-N	HHNAFVKOQTWFAD	O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1	O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1	Z1512981658	['Z1512981658', 'N-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-(pyridin-2-yl)piperidine-1-carboxamide', 'Z1512981658', 'N-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-(pyridin-2-yl)piperidine-1-carboxamide', None]	352.164774	2.05946	both	enamdisc	pluskal_enamine_5008_C3_id
FTBPYPDZJFEMNS-UHFFFAOYSA-N	FTBPYPDZJFEMNS	Cn1cc(-c2nn(C)cc2C(=O)Nc2cc(C3CC3)c(F)cc2)cn1	Cn1cc(-c2nn(C)cc2C(=O)Nc2cc(C3CC3)c(F)cc2)cn1	CHEMBL4913903	"['CHEMBL4913903', 'AKOS033716741', 'Z1985804098', ""N-(3-cyclopropyl-4-fluorophenyl)-1,1'-dimethyl-1H,1'H-[3,4'-bipyrazole]-4-carboxamide"", 'CHEMBL4913903', ""N-(3-cyclopropyl-4-fluorophenyl)-1,1'-dimethyl-1H,1'H-[3,4'-bipyrazole]-4-carboxamide"", None]"	339.149538	2.2193500000000004	both	enamdisc	pluskal_enamine_5008_C3_id
ZJOUGGVPAGLGFU-SCZZXKLOSA-N	ZJOUGGVPAGLGFU	Clc1cc(Cl)c(NCC2CCC(c3ncn[nH]3)O2)nc1	Clc1cc(Cl)c(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc1	3,5-dichloro-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}pyridin-2-amine	['3,5-dichloro-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}pyridin-2-amine']	313.049715	2.4033799999999994	both	enamdisc	pluskal_enamine_5008_C3_id
DNJCRZSZYCOVAY-UHFFFAOYSA-N	DNJCRZSZYCOVAY	O=C(c1nn(-c2ccc(F)cc2)ccc1=O)N1CCCc2c1ccc(Cl)c2	O=C(c1nn(-c2ccc(F)cc2)ccc1=O)N1CCCc2c1ccc(Cl)c2	Z1167153486	['Z1167153486', '3-(6-chloro-1,2,3,4-tetrahydroquinoline-1-carbonyl)-1-(4-fluorophenyl)-1,4-dihydropyridazin-4-one', 'Z1167153486', '3-(6-chloro-1,2,3,4-tetrahydroquinoline-1-carbonyl)-1-(4-fluorophenyl)-1,4-dihydropyridazin-4-one', None]	383.083683	3.837850000000003	positive	enamdisc	pluskal_enamine_5008_C4_id
CEMHBJJLLZUKRI-UHFFFAOYSA-N	CEMHBJJLLZUKRI	Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1	Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1	AKOS034575583	['AKOS034575583', '2,4-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide', 'AKOS034575583', '2,4-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide', None]	313.099731	2.12629	both	enamdisc	pluskal_enamine_5008_C4_id
FLUOLZHTHUIASM-UHFFFAOYSA-N	FLUOLZHTHUIASM	NC(=O)COc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1	NC(=O)COc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1	AKOS034297214	['AKOS034297214', 'Z414260516', 'N-[4-(2-amino-2-oxoethoxy)phenyl]-2-phenylpyrrolidine-1-carboxamide', 'N-[4-(carbamoylmethoxy)phenyl]-2-phenylpyrrolidine-1-carboxamide', 'AKOS034297214', 'N-[4-(carbamoylmethoxy)phenyl]-2-phenylpyrrolidine-1-carboxamide', None]	339.158292	2.02197	positive	enamdisc	pluskal_enamine_5008_C4_id
RJRCPPMAUQEZKX-UHFFFAOYSA-N	RJRCPPMAUQEZKX	CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1	CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1	AKOS033579193	"['AKOS033579193' 'Z1751049242'
 '1-(5-Tert-butyl-1,3-thiazol-2-yl)-3-(3-hydroxy-2,2-dimethylcyclobutyl)urea']"	297.151098	2.28618	both	enamdisc	pluskal_enamine_5008_C4_id
AOXWRPLONDZJHA-UHFFFAOYSA-N	AOXWRPLONDZJHA	c1ccc2c(c1)CCCC2CNc1c2cn[nH]c2ncn1	c1ccc2c(c1)CCCC2CNc1c2cn[nH]c2ncn1	Z319079374	['Z319079374', 'N-[(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Z319079374', 'N-[(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', None]	279.148396	1.96645	both	enamdisc	pluskal_enamine_5008_C4_id
AAVITBBBERPUIN-UHFFFAOYSA-N	AAVITBBBERPUIN	O=C1CCc2c(ccc(C(=O)Nc3ccn[nH]3)c2)N1	O=C1CCc2c(ccc(C(=O)Nc3ccn[nH]3)c2)N1	AKOS034691754	['AKOS034691754', 'Z910732166', '2-oxo-N-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide', 'AKOS034691754', '2-oxo-N-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide', None]	256.096026	0.6760599999999999	both	enamdisc	pluskal_enamine_5008_C4_id
OMDSFFGXWORPJI-UHFFFAOYSA-N	OMDSFFGXWORPJI	CN1CCC(N2CCC(NC(=O)c3nccc4ccccc34)CC2)C1=O	CN1CCC(N2CCC(NC(=O)c3nccc4ccccc34)CC2)C1=O	Z2143916669	['Z2143916669', 'N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]isoquinoline-1-carboxamide', 'Z2143916669', 'N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]isoquinoline-1-carboxamide', None]	352.189926	1.1765699999999994	positive	enamdisc	pluskal_enamine_5008_C4_id
SNWMTZQYDOHAAB-UHFFFAOYSA-N	SNWMTZQYDOHAAB	CCc1cc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)cnc1	CCc1cc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)cnc1	Z1928030483	['Z1928030483', 'N-[1-(1,3-dimethyl-1H-pyrazol-5-yl)piperidin-3-yl]-5-ethylpyridine-3-carboxamide', 'Z1928030483', 'N-[1-(1,3-dimethyl-1H-pyrazol-5-yl)piperidin-3-yl]-5-ethylpyridine-3-carboxamide', None]	327.20591	1.5399799999999997	both	enamdisc	pluskal_enamine_5008_C4_id
YFEZGFTVBFKEQR-UHFFFAOYSA-N	YFEZGFTVBFKEQR	Cn1ncc(-c2noc(C(C)(C)Cc3ccccc3)n2)c1N	Cn1ncc(-c2noc(C(C)(C)Cc3ccccc3)n2)c1N	Z2924357512	['Z2924357512', '1-methyl-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-amine', 'Z2924357512', '1-methyl-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-amine', None]	297.15896	1.70255	positive	enamdisc	pluskal_enamine_5008_C5_id
BOYUUFHXAQRCEC-WMLDXEAASA-N	BOYUUFHXAQRCEC	CN(C)CC1CCN(C(=O)NCC2CC2c2c(Cl)cc(Cl)cc2)CC1	CN(C)CC1CCN(C(=O)NC[C@@H]2C[C@H]2c2c(Cl)cc(Cl)cc2)CC1	Z2308449176	['Z2308449176', 'N-{[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl}-4-[(dimethylamino)methyl]piperidine-1-carboxamide', 'Z2308449176', 'N-{[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl}-4-[(dimethylamino)methyl]piperidine-1-carboxamide', None]	383.153118	4.0253900000000025	both	enamdisc	pluskal_enamine_5008_C5_id
BCWALKGXERBTJJ-UHFFFAOYSA-N	BCWALKGXERBTJJ	Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1	Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1	AKOS017794651	['AKOS017794651', 'Z1316862211', '3-tert-butyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine', '3-tert-butyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine', 'AKOS017794651', '3-tert-butyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine', None]	279.151767	2.1985900000000003	positive	enamdisc	pluskal_enamine_5008_C5_id
QAXKYLCGWBBPQA-UHFFFAOYSA-N	QAXKYLCGWBBPQA	COC(C(=O)Nc1cn(C)nc1)c1ccccc1C(F)(F)F	COC(C(=O)Nc1cn(C)nc1)c1ccccc1C(F)(F)F	Z2948196155	['Z2948196155', '2-methoxy-N-(1-methyl-1H-pyrazol-4-yl)-2-[2-(trifluoromethyl)phenyl]acetamide', 'Z2948196155', '2-methoxy-N-(1-methyl-1H-pyrazol-4-yl)-2-[2-(trifluoromethyl)phenyl]acetamide', None]	313.103811	2.2750700000000004	positive	enamdisc	pluskal_enamine_5008_C5_id
GKOFTITVQQUNIR-UHFFFAOYSA-N	GKOFTITVQQUNIR	O=C(C(O)C1(O)CCC1)N1CCC(Cc2c(F)ccc(F)c2)CC1	O=C(C(O)C1(O)CCC1)N1CCC(Cc2c(F)ccc(F)c2)CC1	Z3063545424	['Z3063545424', '1-{4-[(2,5-difluorophenyl)methyl]piperidin-1-yl}-2-hydroxy-2-(1-hydroxycyclobutyl)ethan-1-one', 'Z3063545424', '1-{4-[(2,5-difluorophenyl)methyl]piperidin-1-yl}-2-hydroxy-2-(1-hydroxycyclobutyl)ethan-1-one', None]	339.1646	1.96709	positive	enamdisc	pluskal_enamine_5008_C5_id
LTLUEKZYBFEZCL-UHFFFAOYSA-N	LTLUEKZYBFEZCL	CC(C)n1ncnc1CN1CCCNC(=O)C1Cc1ccccc1	CC(C)n1ncnc1CN1CCCNC(=O)C1Cc1ccccc1	AKOS033806584	['AKOS033806584', 'Z2219318302', '3-benzyl-4-{[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-diazepan-2-one', 'AKOS033806584', '3-benzyl-4-{[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-diazepan-2-one', None]	327.20591	1.6827799999999995	positive	enamdisc	pluskal_enamine_5008_C5_id
FZQLBRJAPNNMBM-TZMCWYRMSA-N	FZQLBRJAPNNMBM	NC1c2ccccc2CC1NC(=O)Cn1cccn1	N[C@@H]1c2ccccc2C[C@H]1NC(=O)Cn1cccn1	N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(1H-pyrazol-1-yl)acetamide	['N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(1H-pyrazol-1-yl)acetamide']	256.132411	0.5145799999999994	positive	enamdisc	pluskal_enamine_5008_C5_id
KIOZIXVUIVQKDF-UHFFFAOYSA-N	KIOZIXVUIVQKDF	Cn1nc2CCCCc2c1CNC(=O)c1cc(C(=O)NC2CC2)ccc1	Cn1nc2CCCCc2c1CNC(=O)c1cc(C(=O)NC2CC2)ccc1	AKOS033790645	['AKOS033790645', 'Z2187045466', 'N1-cyclopropyl-N3-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)methyl]benzene-1,3-dicarboxamide', 'AKOS033790645', 'N1-cyclopropyl-N3-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)methyl]benzene-1,3-dicarboxamide', None]	352.189926	1.84755	both	enamdisc	pluskal_enamine_5008_C5_id
WANKFDWHQBKYBB-UHFFFAOYSA-N	WANKFDWHQBKYBB	CN(C)c1ncc(C(=O)NCC2(O)CCOCC2)cc1	CN(C)c1ncc(C(=O)NCC2(O)CCOCC2)cc1	AKOS017588645	"['AKOS017588645' 'Z1286184757'
 '6-(dimethylamino)-N-[(4-hydroxyoxan-4-yl)methyl]pyridine-3-carboxamide']"	279.158292	-0.0164199999999998	both	enamdisc	pluskal_enamine_5008_C6_id
KSWYUSCKBYCVQQ-UHFFFAOYSA-N	KSWYUSCKBYCVQQ	Cc1cn(-c2ccc(C(=O)N3CCC(NC(=O)C4CC4)CC3)cc2)nc1	Cc1cn(-c2ccc(C(=O)N3CCC(NC(=O)C4CC4)CC3)cc2)nc1	AKOS034364321	['AKOS034364321', 'Z451281038', 'N-[1-[4-(4-methylpyrazol-1-yl)benzoyl]piperidin-4-yl]cyclopropanecarboxamide', 'N-{1-[4-(4-methyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}cyclopropanecarboxamide', 'AKOS034364321', 'N-{1-[4-(4-methyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}cyclopropanecarboxamide', None]	352.189926	2.01209	both	enamdisc	pluskal_enamine_5008_C6_id
ZLVAFTSPEDRCJE-UHFFFAOYSA-N	ZLVAFTSPEDRCJE	CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1	CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1	Z1192056447	['Z1192056447', 'N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-9-methyl-N-propyl-9H-purin-6-amine', 'Z1192056447', 'N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-9-methyl-N-propyl-9H-purin-6-amine', None]	339.169525	0.6858499999999994	positive	enamdisc	pluskal_enamine_5008_C6_id
BZJUOHGXVLUEPI-UHFFFAOYSA-N	BZJUOHGXVLUEPI	Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1	Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1	Z2912210745	['Z2912210745', '4-(6-methylpyrimidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', 'Z2912210745', '4-(6-methylpyrimidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', None]	313.106256	0.81898	both	enamdisc	pluskal_enamine_5008_C6_id
OCMOLLSHIJKPQK-UHFFFAOYSA-N	OCMOLLSHIJKPQK	Cc1cc2c(cc1)ncnc2NC1CC(=O)N(C)C1	Cc1cc2c(cc1)ncnc2NC1CC(=O)N(C)C1	AKOS033440060	['AKOS033440060', '1-methyl-4-[(6-methylquinazolin-4-yl)amino]pyrrolidin-2-one', 'AKOS033440060', '1-methyl-4-[(6-methylquinazolin-4-yl)amino]pyrrolidin-2-one', None]	256.132411	0.7170799999999999	both	enamdisc	pluskal_enamine_5008_C6_id
UCDBGTBLIBJGIZ-UHFFFAOYSA-N	UCDBGTBLIBJGIZ	O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1	O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1	Z826884158	['Z826884158', 'N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide', 'Z826884158', 'N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide', None]	383.220892	2.62427	both	enamdisc	pluskal_enamine_5008_C6_id
WKHWMFVUGZNLQJ-UHFFFAOYSA-N	WKHWMFVUGZNLQJ	CCN1CCCC(NC(=O)c2cn(CCc3ccccc3)nn2)C1	CCN1CCCC(NC(=O)c2cn(CCc3ccccc3)nn2)C1	AKOS033831407	['AKOS033831407', 'Z2255549777', 'N-(1-ethylpiperidin-3-yl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide', 'AKOS033831407', 'N-(1-ethylpiperidin-3-yl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide', None]	327.20591	1.6254799999999994	positive	enamdisc	pluskal_enamine_5008_C6_id
BUWUDXNIWPGEHE-UHFFFAOYSA-N	BUWUDXNIWPGEHE	c1ccc(-c2nnc3C(C4CCOCC4)CCCCn23)cc1	c1ccc(-c2nnc3C(C4CCOCC4)CCCCn23)cc1	AKOS034031365	['AKOS034031365', 'Z2788069806', '9-(oxan-4-yl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine', 'AKOS034031365', '9-(oxan-4-yl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine', None]	297.184112	3.204470000000001	positive	enamdisc	pluskal_enamine_5008_C6_id
RLLIUBJESUBMEA-UHFFFAOYSA-N	RLLIUBJESUBMEA	COC(=O)c1c[nH]c2c(CNCC2)c1=O	COC(=O)c1c[nH]c2c(CNCC2)c1=O	1694535-88-0	"['1694535-88-0'
 'Methyl 4-hydroxy-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate'
 'EN300-1166885'
 'Methyl4-hydroxy-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate'
 '2193065-21-1'
 'Methyl 4-hydroxy-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate dihydrochloride'
 'methyl 4-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate;dihydrochloride'
 'starbld0021149' 'AKOS034161323' 'EN300-1700513' 'Z3098854021']"	208.084792	0.5429599999999998	positive	enamdisc	pluskal_enamine_5008_C7_id
RKWKVNYIOSTLQA-UHFFFAOYSA-N	RKWKVNYIOSTLQA	CN(C)C(=O)N1CCC(C(=O)N2CC(CO)OC(C)(C)C2)CC1	CN(C)C(=O)N1CCC(C(=O)N2CC(CO)OC(C)(C)C2)CC1	Z1753038511	['Z1753038511', '4-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]-N,N-dimethylpiperidine-1-carboxamide', 'Z1753038511', '4-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]-N,N-dimethylpiperidine-1-carboxamide', None]	327.215806	0.3783000000000012	positive	enamdisc	pluskal_enamine_5008_C7_id
BJOVSAQCWXXISQ-UHFFFAOYSA-N	BJOVSAQCWXXISQ	CCn1ccc(CC(=O)NC2CC(C(=O)O)c3ccccc32)n1	CCn1ccc(CC(=O)NC2CC(C(=O)O)c3ccccc32)n1	AKOS033927562	['AKOS033927562', '3-[2-(1-ethyl-1H-pyrazol-3-yl)acetamido]-2,3-dihydro-1H-indene-1-carboxylic acid', 'AKOS033927562', '3-[2-(1-ethyl-1H-pyrazol-3-yl)acetamido]-2,3-dihydro-1H-indene-1-carboxylic acid', None]	313.142641	1.7107699999999997	both	enamdisc	pluskal_enamine_5008_C7_id
BECJCZPYHRVUSZ-UHFFFAOYSA-N	BECJCZPYHRVUSZ	Cn1c(=O)oc2c1ccc(NC(=O)NCC1CCN(c3ccc(F)cc3)C1)c2	Cn1c(=O)oc2c1ccc(NC(=O)NCC1CCN(c3ccc(F)cc3)C1)c2	AKOS033046926	['AKOS033046926', 'Z1100742912', '1-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea', 'AKOS033046926', '1-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea', None]	384.159769	2.628850000000001	both	enamdisc	pluskal_enamine_5008_C7_id
CZHWOAUZGQWHTQ-UHFFFAOYSA-N	CZHWOAUZGQWHTQ	O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1n[nH]c2c1CCCC2	O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1n[nH]c2c1CCCC2	Z1000671540	['Z1000671540', 'N-(1-benzoylpiperidin-3-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', 'Z1000671540', 'N-(1-benzoylpiperidin-3-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', None]	352.189926	2.10426	both	enamdisc	pluskal_enamine_5008_C7_id
IMBDONSOPURIKA-UHFFFAOYSA-N	IMBDONSOPURIKA	Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1	Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1	AKOS033839338	['AKOS033839338', 'Z2269291177', '[5-(1-Methylpyrazol-4-yl)furan-2-yl]-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone', '1-[5-(1-methyl-1H-pyrazol-4-yl)furan-2-carbonyl]-4-(1-methyl-1H-pyrazol-5-yl)piperidine', 'AKOS033839338', '1-[5-(1-methyl-1H-pyrazol-4-yl)furan-2-carbonyl]-4-(1-methyl-1H-pyrazol-5-yl)piperidine', None]	339.169525	1.94396	positive	enamdisc	pluskal_enamine_5008_C7_id
LAOVGMGLQFVGIG-UHFFFAOYSA-N	LAOVGMGLQFVGIG	O=C(Nc1ccncc1)c1ccnn1C1CCCC1	O=C(Nc1ccncc1)c1ccnn1C1CCCC1	Z1437056571	['Z1437056571', '1-cyclopentyl-N-(pyridin-4-yl)-1H-pyrazole-5-carboxamide', 'Z1437056571', '1-cyclopentyl-N-(pyridin-4-yl)-1H-pyrazole-5-carboxamide', None]	256.132411	2.2101800000000003	both	enamdisc	pluskal_enamine_5008_C7_id
GRZKPAUEGGPHEP-UHFFFAOYSA-N	GRZKPAUEGGPHEP	CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1	CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1	AKOS033758384	['AKOS033758384', 'Z2088427765', '4,6-Diethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine', '4,6-diethyl-2-[4-(pyridin-2-yl)piperazin-1-yl]pyrimidine', 'AKOS033758384', '4,6-diethyl-2-[4-(pyridin-2-yl)piperazin-1-yl]pyrimidine', None]	297.195346	1.45236	positive	enamdisc	pluskal_enamine_5008_C7_id
QAEWKPIXMANPOD-UHFFFAOYSA-N	QAEWKPIXMANPOD	Cc1csc(N2CCN(C(=O)c3ccc(C(=O)NC4CC4)cc3)CC2C)n1	Cc1csc(N2CCN(C(=O)c3ccc(C(=O)NC4CC4)cc3)CC2C)n1	AKOS033396450	['AKOS033396450', 'N-cyclopropyl-4-[3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzamide', 'AKOS033396450', 'N-cyclopropyl-4-[3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]benzamide', None]	384.161997	2.1498800000000005	both	enamdisc	pluskal_enamine_5008_C8_id
PYZGUOANEMVQSX-UHFFFAOYSA-N	PYZGUOANEMVQSX	Cn1cc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O	Cn1cc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O	AKOS000136123	['AKOS000136123', 'Z317436988', '1-methyl-4-(phenylsulfamoyl)-1H-pyrrole-2-carboxylic acid', 'AKOS000136123', '1-methyl-4-(phenylsulfamoyl)-1H-pyrrole-2-carboxylic acid', None]	280.051778	0.98077	negative	enamdisc	pluskal_enamine_5008_C8_id
YFKIRQRUBHPVJS-UHFFFAOYSA-N	YFKIRQRUBHPVJS	C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1	C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1	2-[4-(1,7-naphthyridine-8-carbonyl)piperazin-1-yl]-N-(prop-2-en-1-yl)acetamide	['2-[4-(1,7-naphthyridine-8-carbonyl)piperazin-1-yl]-N-(prop-2-en-1-yl)acetamide']	339.169525	0.2066700000000005	positive	enamdisc	pluskal_enamine_5008_C8_id
PCYBWHOHDFHTSR-UHFFFAOYSA-N	PCYBWHOHDFHTSR	CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1	CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1	Z2722328513	['Z2722328513', '4-methyl-2-{4-[2-(morpholin-4-yl)acetyl]piperazin-1-yl}pentanoic acid', 'Z2722328513', '4-methyl-2-{4-[2-(morpholin-4-yl)acetyl]piperazin-1-yl}pentanoic acid', None]	327.215806	-0.0378999999999978	both	enamdisc	pluskal_enamine_5008_C8_id
YMEBQTIRKVLKJD-UHFFFAOYSA-N	YMEBQTIRKVLKJD	CC(C)(C)n1cc(-c2c3[nH]c(=O)[nH]c3ccc2)cn1	CC(C)(C)n1cc(-c2c3[nH]c(=O)[nH]c3ccc2)cn1	4-(1-tert-butyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one	['4-(1-tert-butyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one']	256.132411	2.5661500000000004	positive	enamdisc	pluskal_enamine_5008_C8_id
FWZYPIDUGSSSHL-UHFFFAOYSA-N	FWZYPIDUGSSSHL	Cc1c(NC(=O)c2c3CCCCn3nc2)cc(C(=O)NCC2CC2)cc1	Cc1c(NC(=O)c2c3CCCCn3nc2)cc(C(=O)NCC2CC2)cc1	AKOS033589578	['AKOS033589578', 'Z1786438828', 'N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide', 'N-{5-[(cyclopropylmethyl)carbamoyl]-2-methylphenyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', 'AKOS033589578', 'N-{5-[(cyclopropylmethyl)carbamoyl]-2-methylphenyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', None]	352.189926	2.3204700000000003	both	enamdisc	pluskal_enamine_5008_C8_id
MNDLJGDYIHRITI-UHFFFAOYSA-N	MNDLJGDYIHRITI	COc1nccc(CNC(=O)NC2c3ccccc3CC2O)c1	COc1nccc(CNC(=O)NC2c3ccccc3CC2O)c1	AKOS034406973	['AKOS034406973', 'Z495855688', '1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(2-methoxypyridin-4-yl)methyl]urea', '3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-[(2-methoxypyridin-4-yl)methyl]urea', 'AKOS034406973', '3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-[(2-methoxypyridin-4-yl)methyl]urea', None]	313.142641	0.9211599999999998	both	enamdisc	pluskal_enamine_5008_C8_id
STBGAOJBBBPLNE-UHFFFAOYSA-N	STBGAOJBBBPLNE	CN(CC(=O)O)S(=O)(=O)c1cnc(C(F)(F)F)cc1	CN(CC(=O)O)S(=O)(=O)c1cnc(C(F)(F)F)cc1	AKOS026284918	['AKOS026284918', 'Z1738940322', '2-[N-methyl-6-(trifluoromethyl)pyridine-3-sulfonamido]acetic acid', 'AKOS026284918', '2-[N-methyl-6-(trifluoromethyl)pyridine-3-sulfonamido]acetic acid', None]	298.023512	0.6427800000000004	negative	enamdisc	pluskal_enamine_5008_C8_id
XFENMEPYSDOUGB-UHFFFAOYSA-N	XFENMEPYSDOUGB	O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1	O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1	AKOS033114317	['AKOS033114317', 'Z1151455019', 'N-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxane-4-carboxamide', 'AKOS033114317', 'N-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxane-4-carboxamide', None]	384.166077	2.743380000000001	both	enamdisc	pluskal_enamine_5008_C9_id
CLJHHXDLMUNUGS-UHFFFAOYSA-N	CLJHHXDLMUNUGS	Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O	Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O	1-{[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbamoyl]amino}cyclopropane-1-carboxamide	['1-{[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbamoyl]amino}cyclopropane-1-carboxamide']	328.017102	0.8064799999999999	both	enamdisc	pluskal_enamine_5008_C9_id
QXNHMIUVQYQLAM-UHFFFAOYSA-N	QXNHMIUVQYQLAM	O=C(NCC1CC(O)C1)Nc1nc(Oc2ccccc2)ccc1	O=C(NCC1CC(O)C1)Nc1nc(Oc2ccccc2)ccc1	1-(6-phenoxypyridin-2-yl)-3-{[(1r,3r)-3-hydroxycyclobutyl]methyl}urea	['1-(6-phenoxypyridin-2-yl)-3-{[(1r,3r)-3-hydroxycyclobutyl]methyl}urea']	313.142641	1.46087	positive	enamdisc	pluskal_enamine_5008_C9_id
GNRVNXMZFIOLDB-UHFFFAOYSA-N	GNRVNXMZFIOLDB	O=[N+]([O-])c1cccc(CNc2nccc(C(F)(F)F)n2)c1	O=[N+]([O-])c1cccc(CNc2nccc(C(F)(F)F)n2)c1	AKOS011215719	"['AKOS011215719' 'Z900160790'
 'N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine']"	298.06776	2.14506	missing	enamdisc	pluskal_enamine_5008_C9_id
GDPGKDARTPNMSN-UHFFFAOYSA-N	GDPGKDARTPNMSN	CC(NC(=O)NCC1CCN(Cc2cccs2)CC1)C(=O)N(C)C	CC(NC(=O)NCC1CCN(Cc2cccs2)CC1)C(=O)N(C)C	AKOS034725990	['AKOS034725990', 'Z954097974', 'N,N-dimethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylcarbamoylamino]propanamide', 'N,N-dimethyl-2-{[({1-[(thiophen-2-yl)methyl]piperidin-4-yl}methyl)carbamoyl]amino}propanamide', 'AKOS034725990', 'N,N-dimethyl-2-{[({1-[(thiophen-2-yl)methyl]piperidin-4-yl}methyl)carbamoyl]amino}propanamide', None]	352.193297	1.6812899999999995	both	enamdisc	pluskal_enamine_5008_C9_id
NAYOGCXGHWJSKS-UHFFFAOYSA-N	NAYOGCXGHWJSKS	Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1	Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1	AKOS033731991	['AKOS033731991', 'Z2012546324', '(5-Fluoro-2,3-dihydroindol-1-yl)-(6-methylpyrimidin-4-yl)methanone', '5-fluoro-1-(6-methylpyrimidine-4-carbonyl)-2,3-dihydro-1H-indole', 'AKOS033731991', '5-fluoro-1-(6-methylpyrimidine-4-carbonyl)-2,3-dihydro-1H-indole', None]	257.09644	1.58228	positive	enamdisc	pluskal_enamine_5008_C9_id
GZGJLSICMHRKMV-UHFFFAOYSA-N	GZGJLSICMHRKMV	CCN(c1c(C)nccc1)S(=O)(=O)c1ccnn1C	CCN(c1c(C)nccc1)S(=O)(=O)c1ccnn1C	Z1973765143	['Z1973765143', 'N-ethyl-1-methyl-N-(2-methylpyridin-3-yl)-1H-pyrazole-5-sulfonamide', 'Z1973765143', 'N-ethyl-1-methyl-N-(2-methylpyridin-3-yl)-1H-pyrazole-5-sulfonamide', None]	280.099397	0.7953899999999998	positive	enamdisc	pluskal_enamine_5008_C9_id
HTWQJUSXSZZPNR-UONOGXRCSA-N	HTWQJUSXSZZPNR	Cc1nc(C2CN(S(=O)(=O)N3CCCCC3)CC2C2CC2)n[nH]1	Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1	AKOS034819615	['AKOS034819615', 'Z2761749673', '1-{[(3S,4S)-3-cyclopropyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl}piperidine', 'AKOS034819615', '1-{[(3S,4S)-3-cyclopropyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl}piperidine', None]	339.172896	1.1597999999999993	both	enamdisc	pluskal_enamine_5008_C9_id
WBBDJXYOVJNJES-UHFFFAOYSA-N	WBBDJXYOVJNJES	COc1ccccc1CC1CCCN1C(=O)NCCc1cnccc1	COc1ccccc1CC1CCCN1C(=O)NCCc1cnccc1	AKOS034716068	['AKOS034716068', 'Z940792806', '2-[(2-methoxyphenyl)methyl]-N-(2-pyridin-3-ylethyl)pyrrolidine-1-carboxamide', '2-[(2-methoxyphenyl)methyl]-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-1-carboxamide', 'AKOS034716068', '2-[(2-methoxyphenyl)methyl]-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-1-carboxamide', None]	339.194677	2.47757	positive	enamdisc	pluskal_enamine_5008_C10_id
ZKEOMMZYUCYVRY-UHFFFAOYSA-N	ZKEOMMZYUCYVRY	Cc1cc(C(=O)NCc2nc(N3CCOCC3)ccc2)cnn1	Cc1cc(C(=O)NCc2nc(N3CCOCC3)ccc2)cnn1	AKOS033594056	['AKOS033594056', '6-methyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}pyridazine-4-carboxamide', 'AKOS033594056', '6-methyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}pyridazine-4-carboxamide', None]	313.153875	0.4018799999999993	both	enamdisc	pluskal_enamine_5008_C10_id
DUTBDCBBTRFPGL-UHFFFAOYSA-N	DUTBDCBBTRFPGL	O=C(NCCc1ccc(O)cc1)NC1CCS(=O)(=O)C1	O=C(NCCc1ccc(O)cc1)NC1CCS(=O)(=O)C1	Z962937940	['Z962937940', '1-(1,1-Dioxothiolan-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]urea', '3-(1,1-dioxo-1lambda6-thiolan-3-yl)-1-[2-(4-hydroxyphenyl)ethyl]urea', 'Z962937940', '3-(1,1-dioxo-1lambda6-thiolan-3-yl)-1-[2-(4-hydroxyphenyl)ethyl]urea', None]	298.098728	-0.0961200000000002	both	enamdisc	pluskal_enamine_5008_C10_id
OACHAGNCWCNODD-UHFFFAOYSA-N	OACHAGNCWCNODD	CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1	CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1	AKOS033006698	['AKOS033006698', 'Z1047977400', 'N-(1-{2-[2-(trifluoromethyl)phenoxy]propanoyl}piperidin-4-yl)cyclopropanecarboxamide', 'AKOS033006698', 'N-(1-{2-[2-(trifluoromethyl)phenoxy]propanoyl}piperidin-4-yl)cyclopropanecarboxamide', None]	384.166077	2.47278	both	enamdisc	pluskal_enamine_5008_C10_id
SXFXJRJLDIDKJK-UHFFFAOYSA-N	SXFXJRJLDIDKJK	O=C(NC1CC1)c1c(F)cc(-c2cncnc2)cc1	O=C(NC1CC1)c1c(F)cc(-c2cncnc2)cc1	Z1727763273	['Z1727763273', 'N-cyclopropyl-2-fluoro-4-(pyrimidin-5-yl)benzamide', 'Z1727763273', 'N-cyclopropyl-2-fluoro-4-(pyrimidin-5-yl)benzamide', None]	257.09644	1.74017	missing	enamdisc	pluskal_enamine_5008_C10_id
NFDVRQMAMXKUTJ-UHFFFAOYSA-N	NFDVRQMAMXKUTJ	CN1CCN(S(=O)(=O)C2CC2)C(c2ccccc2)C1	CN1CCN(S(=O)(=O)C2CC2)C(c2ccccc2)C1	Z1255632594	['Z1255632594', '1-(cyclopropanesulfonyl)-4-methyl-2-phenylpiperazine', 'Z1255632594', '1-(cyclopropanesulfonyl)-4-methyl-2-phenylpiperazine', None]	280.124549	1.4125899999999998	positive	enamdisc	pluskal_enamine_5008_C10_id
YXQYJRWRMFYZBH-UHFFFAOYSA-N	YXQYJRWRMFYZBH	O=C(O)C1CCN(C(=O)c2cc(-n3ccc(C(F)(F)F)n3)ccc2)C1	O=C(O)C1CCN(C(=O)c2cc(-n3ccc(C(F)(F)F)n3)ccc2)C1	AKOS025622304	['AKOS025622304', 'Z1455172749', '1-{3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoyl}pyrrolidine-3-carboxylic acid', 'AKOS025622304', '1-{3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoyl}pyrrolidine-3-carboxylic acid', None]	353.098726	2.13837	both	enamdisc	pluskal_enamine_5008_C10_id
UYSJWDBYHBKBBP-KWQFWETISA-N	UYSJWDBYHBKBBP	CC1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1C(=O)O	C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O	rac-(3R,4R)-1-(3-chloro-4-cyanobenzenesulfonyl)-4-methylpyrrolidine-3-carboxylic acid	['rac-(3R,4R)-1-(3-chloro-4-cyanobenzenesulfonyl)-4-methylpyrrolidine-3-carboxylic acid']	328.028456	1.3901600000000005	negative	enamdisc	pluskal_enamine_5008_C10_id
WWXHBPUZIFELHO-UHFFFAOYSA-N	WWXHBPUZIFELHO	O=C1NCCCN(S(=O)(=O)N2CCOCC2)C1Cc1ccccc1	O=C1NCCCN(S(=O)(=O)N2CCOCC2)C1Cc1ccccc1	AKOS033806433	['AKOS033806433', 'Z2218658712', '3-benzyl-4-(morpholine-4-sulfonyl)-1,4-diazepan-2-one', 'AKOS033806433', '3-benzyl-4-(morpholine-4-sulfonyl)-1,4-diazepan-2-one', None]	353.140927	-0.0581099999999974	positive	enamdisc	pluskal_enamine_5008_C11_id
BEMXSDCCPIIFLY-UHFFFAOYSA-N	BEMXSDCCPIIFLY	O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1	O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1	AKOS012193192	['AKOS012193192' '4-(1H-indole-6-carbonyl)-1,4-diazepan-2-one']	257.116427	0.6468700000000002	both	enamdisc	pluskal_enamine_5008_C11_id
GXXSOMKDUWBBHB-UHFFFAOYSA-N	GXXSOMKDUWBBHB	Cc1cc(COCC(=O)N2C3CCC2c2ccccc23)no1	Cc1cc(COCC(=O)N2C3CCC2c2ccccc23)no1	Z3049105177	['Z3049105177', '1-{11-azatricyclo[6.2.1.0,2,7]undeca-2,4,6-trien-11-yl}-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one', 'Z3049105177', '1-{11-azatricyclo[6.2.1.0,2,7]undeca-2,4,6-trien-11-yl}-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one', None]	298.131742	2.699180000000001	positive	enamdisc	pluskal_enamine_5008_C11_id
TUUGUFAIIYCCHJ-UHFFFAOYSA-N	TUUGUFAIIYCCHJ	CN(C)C(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1	CN(C)C(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1	Z443311050	['Z443311050', '1-N,1-N-dimethyl-4-N-(naphthalen-1-ylmethyl)piperidine-1,4-dicarboxamide', 'N1,N1-dimethyl-N4-[(naphthalen-1-yl)methyl]piperidine-1,4-dicarboxamide', 'Z443311050', 'N1,N1-dimethyl-N4-[(naphthalen-1-yl)methyl]piperidine-1,4-dicarboxamide', None]	339.194677	2.36647	both	enamdisc	pluskal_enamine_5008_C11_id
ZTKBQEMMQUOTHD-UHFFFAOYSA-N	ZTKBQEMMQUOTHD	COc1ccc(NC(=O)COc2c(OC)cc(C(=O)N3CCCC3)cc2)cc1	COc1ccc(NC(=O)COc2c(OC)cc(C(=O)N3CCCC3)cc2)cc1	Z27754044	['Z27754044', '2-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(4-methoxyphenyl)acetamide', 'Z27754044', '2-[2-methoxy-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(4-methoxyphenyl)acetamide', None]	384.168522	1.1347500000000004	both	enamdisc	pluskal_enamine_5008_C11_id
SVOSJHXTTMOJJG-UHFFFAOYSA-N	SVOSJHXTTMOJJG	COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1	COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1	AKOS033806747	['AKOS033806747', 'Z2221197603', '[4-(Methoxymethyl)piperidin-1-yl]-(7-methoxynaphthalen-2-yl)methanone', '4-(methoxymethyl)-1-(7-methoxynaphthalene-2-carbonyl)piperidine', 'AKOS033806747', '4-(methoxymethyl)-1-(7-methoxynaphthalene-2-carbonyl)piperidine', None]	313.167794	2.40146	positive	enamdisc	pluskal_enamine_5008_C11_id
AMQATSQDYUYQNE-UHFFFAOYSA-N	AMQATSQDYUYQNE	CCc1cc(Oc2ccc(-n3cccn3)cc2)nc(C)n1	CCc1cc(Oc2ccc(-n3cccn3)cc2)nc(C)n1	Z1642103677	['Z1642103677', '4-ethyl-2-methyl-6-[4-(1H-pyrazol-1-yl)phenoxy]pyrimidine', 'Z1642103677', '4-ethyl-2-methyl-6-[4-(1H-pyrazol-1-yl)phenoxy]pyrimidine', None]	280.132411	2.10117	positive	enamdisc	pluskal_enamine_5008_C11_id
XCRDHUGEQIBBRJ-UHFFFAOYSA-N	XCRDHUGEQIBBRJ	Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1	Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1	Z1067845836	['Z1067845836', '2-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]benzene-1-sulfonamide', 'Z1067845836', '2-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]benzene-1-sulfonamide', None]	328.088163	2.781180000000001	both	enamdisc	pluskal_enamine_5008_C11_id
QZLRWWVNFLAFHD-GASCZTMLSA-N	QZLRWWVNFLAFHD	O=C(c1cccc(Cn2ccnn2)c1)N1CC2COCC2C1	O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1	Z2791621947	['Z2791621947', '1-({3-[(3aR,6aS)-hexahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl}methyl)-1H-1,2,3-triazole', 'Z2791621947', '1-({3-[(3aR,6aS)-hexahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl}methyl)-1H-1,2,3-triazole', None]	298.142976	0.93538	positive	enamdisc	pluskal_enamine_5008_C12_id
WJAWGDSVORIJKS-UHFFFAOYSA-N	WJAWGDSVORIJKS	NC(C(=O)N1CCCc2ccccc2C1)c1ccccc1	NC(C(=O)N1CCCc2ccccc2C1)c1ccccc1	AKOS012455298	['AKOS012455298', 'Z1095362252', '2-amino-2-phenyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-2-yl)ethan-1-one', 'AKOS012455298', '2-amino-2-phenyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-2-yl)ethan-1-one', None]	280.157563	2.4972700000000003	positive	enamdisc	pluskal_enamine_5008_C12_id
JCWHMPLAZYPCCJ-UHFFFAOYSA-N	JCWHMPLAZYPCCJ	COCCN(C)c1c2oc3ccccc3c2ncn1	COCCN(C)c1c2oc3ccccc3c2ncn1	Z729089532	['Z729089532', 'N-(2-methoxyethyl)-N-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine', 'Z729089532', 'N-(2-methoxyethyl)-N-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine', None]	257.116427	1.2211500000000004	positive	enamdisc	pluskal_enamine_5008_C12_id
HQVQSWNDHJMXCR-UHFFFAOYSA-N	HQVQSWNDHJMXCR	O=C(NCC1CC1)C1CCCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)C1	O=C(NCC1CC1)C1CCCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)C1	AKOS034332857	['AKOS034332857', 'Z437487822', 'N-(cyclopropylmethyl)-1-[2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetyl]piperidine-3-carboxamide', 'N-(cyclopropylmethyl)-1-[2-(2-oxo-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl)acetyl]piperidine-3-carboxamide', 'AKOS034332857', 'N-(cyclopropylmethyl)-1-[2-(2-oxo-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl)acetyl]piperidine-3-carboxamide', None]	384.179755	1.7879699999999998	both	enamdisc	pluskal_enamine_5008_C12_id
AZCYEWQFOVEVPT-UHFFFAOYSA-N	AZCYEWQFOVEVPT	Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)N(C)C2CN3CCC2CC3)c1	Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)N(C)C2CN3CCC2CC3)c1	N-{1-azabicyclo[2.2.2]octan-3-yl}-N,2,5-trimethyl-3-nitrobenzene-1-sulfonamide	['N-{1-azabicyclo[2.2.2]octan-3-yl}-N,2,5-trimethyl-3-nitrobenzene-1-sulfonamide']	353.140927	1.3282999999999996	positive	enamdisc	pluskal_enamine_5008_C12_id
CMCDEXHGXHBOAD-UHFFFAOYSA-N	CMCDEXHGXHBOAD	CN1CCC(CNC(=O)CNC(=O)c2cc3ccccc3cc2)CC1	CN1CCC(CNC(=O)CNC(=O)c2cc3ccccc3cc2)CC1	Z1007140916	['Z1007140916', 'N-[(1-methylpiperidin-4-yl)methyl]-2-[(naphthalen-2-yl)formamido]acetamide', 'Z1007140916', 'N-[(1-methylpiperidin-4-yl)methyl]-2-[(naphthalen-2-yl)formamido]acetamide', None]	339.194677	1.5444700000000005	both	enamdisc	pluskal_enamine_5008_C12_id
JRHYHMJNENOJOM-UHFFFAOYSA-N	JRHYHMJNENOJOM	COc1cc(OC)c(C2CCCN2c2nc(C)cc(C)n2)cc1	COc1cc(OC)c(C2CCCN2c2nc(C)cc(C)n2)cc1	Z285707310	['Z285707310', '2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylpyrimidine', 'Z285707310', '2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4,6-dimethylpyrimidine', None]	313.179027	1.98258	positive	enamdisc	pluskal_enamine_5008_C12_id
GEPMGAFSHLSDTE-UHFFFAOYSA-N	GEPMGAFSHLSDTE	Cn1ncc(NC(=O)Nc2c(F)cc(F)cc2)c1-c1ccccc1	Cn1ncc(NC(=O)Nc2c(F)cc(F)cc2)c1-c1ccccc1	Z2105331730	['Z2105331730', '1-(2,4-difluorophenyl)-3-(1-methyl-5-phenyl-1H-pyrazol-4-yl)urea', 'Z2105331730', '1-(2,4-difluorophenyl)-3-(1-methyl-5-phenyl-1H-pyrazol-4-yl)urea', None]	328.113568	2.8680600000000016	both	enamdisc	pluskal_enamine_5008_C12_id
QCKKHICWKPCXRB-UHFFFAOYSA-N	QCKKHICWKPCXRB	O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1	O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1	Z2700217935	['Z2700217935', '3-cyclopentyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one', 'Z2700217935', '3-cyclopentyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one', None]	298.142976	1.6447699999999996	positive	enamdisc	pluskal_enamine_5008_C13_id
OBVXBMHBRCHUEW-INIZCTEOSA-N	OBVXBMHBRCHUEW	COc1c(N2CCN(C(=O)C(C)Cc3ccccc3)CC2)ccnc1	COc1c(N2CCN(C(=O)[C@@H](C)Cc3ccccc3)CC2)ccnc1	AKOS034808076	"['AKOS034808076' 'Z2098655649'
 '(2S)-1-[4-(3-methoxypyridin-4-yl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one']"	339.194677	1.7198699999999991	positive	enamdisc	pluskal_enamine_5008_C13_id
UZVOGZSDEQVBCX-UHFFFAOYSA-N	UZVOGZSDEQVBCX	CC(C)c1nc(CCNS(=O)(=O)CC2CC3(CC3)C2)cs1	CC(C)c1nc(CCNS(=O)(=O)CC2CC3(CC3)C2)cs1	AKOS034141009	['AKOS034141009', 'Z3071567566', 'N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1-spiro[2.3]hexan-5-ylmethanesulfonamide', 'N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1-{spiro[2.3]hexan-5-yl}methanesulfonamide', 'AKOS034141009', 'N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1-{spiro[2.3]hexan-5-yl}methanesulfonamide', None]	328.12792	2.8091800000000013	positive	enamdisc	pluskal_enamine_5008_C13_id
JPPDIOMYNNPYGU-UHFFFAOYSA-N	JPPDIOMYNNPYGU	CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1	CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1	Z1585490460	['Z1585490460', '3-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-[(1-hydroxycyclohexyl)methyl]urea', 'Z1585490460', '3-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-[(1-hydroxycyclohexyl)methyl]urea', None]	280.189926	1.3638799999999995	both	enamdisc	pluskal_enamine_5008_C13_id
YFAMMZGVWGJXSF-UHFFFAOYSA-N	YFAMMZGVWGJXSF	COc1cccc(CC(=O)Nc2c(C)n(C3CCCC3)nc2)c1	COc1cccc(CC(=O)Nc2c(C)n(C3CCCC3)nc2)c1	AKOS033646381	['AKOS033646381', 'Z1885259495', 'N-(1-cyclopentyl-5-methyl-1H-pyrazol-4-yl)-2-(3-methoxyphenyl)acetamide', 'AKOS033646381', 'N-(1-cyclopentyl-5-methyl-1H-pyrazol-4-yl)-2-(3-methoxyphenyl)acetamide', None]	313.179027	2.5439800000000004	both	enamdisc	pluskal_enamine_5008_C13_id
KZBFMBRBAFHDTR-UHFFFAOYSA-N	KZBFMBRBAFHDTR	Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1	Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1	Z1525125086	['Z1525125086', '7-[3-(4-methyl-1H-pyrazol-1-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Z1525125086', '7-[3-(4-methyl-1H-pyrazol-1-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	353.160023	0.4320799999999999	both	enamdisc	pluskal_enamine_5008_C13_id
POBRGNBTIBJNSI-MAUKXSAKSA-N	POBRGNBTIBJNSI	Cc1c(C2OCCC2NC(=O)c2nccc(N3CCNC(=O)C3)c2)cnn1C	Cc1c([C@H]2OCC[C@@H]2NC(=O)c2nccc(N3CCNC(=O)C3)c2)cnn1C	Z1817494237	['Z1817494237', 'N-[(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)oxolan-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide', 'Z1817494237', 'N-[(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)oxolan-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide', None]	384.190989	-0.2250199999999991	both	enamdisc	pluskal_enamine_5008_C13_id
CUHVMRYUIMCWRH-UHFFFAOYSA-N	CUHVMRYUIMCWRH	O=C(CNC(=O)N1CCOCC1)N1CCOCC1	O=C(CNC(=O)N1CCOCC1)N1CCOCC1	N-[2-(morpholin-4-yl)-2-oxoethyl]morpholine-4-carboxamide	['N-[2-(morpholin-4-yl)-2-oxoethyl]morpholine-4-carboxamide']	257.137556	-1.1129999999999978	positive	enamdisc	pluskal_enamine_5008_C13_id
DDLHDZKZMKDIAD-UHFFFAOYSA-N	DDLHDZKZMKDIAD	Cc1nc(NCCn2cccn2)c2cnn(C)c2n1	Cc1nc(NCCn2cccn2)c2cnn(C)c2n1	CCG-333255	"['CCG-333255' 'BRD-K10887913-001-02-5' 'Z751573076'
 '1,6-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine']"	257.138893	0.1165799999999994	both	enamdisc	pluskal_enamine_5008_C14_id
LPNIEERXGMJJFK-UHFFFAOYSA-N	LPNIEERXGMJJFK	COc1cc2c(cc1)CCC2C(=O)NC(C)c1cn(C)nc1C	COc1cc2c(cc1)CCC2C(=O)NC(C)c1cn(C)nc1C	AKOS033637119	['AKOS033637119', 'Z1869857154', 'N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-6-methoxy-2,3-dihydro-1H-indene-1-carboxamide', 'N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methoxy-2,3-dihydro-1H-indene-1-carboxamide', 'AKOS033637119', 'N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methoxy-2,3-dihydro-1H-indene-1-carboxamide', None]	313.179027	1.96307	positive	enamdisc	pluskal_enamine_5008_C14_id
LMDKIPSJAIUSOX-YJBOKZPZSA-N	LMDKIPSJAIUSOX	CCn1ccnc1C1OCCCC1NC(=O)c1c(C)c2ccccc2o1	CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)c1c(C)c2ccccc2o1	AKOS034800560	['AKOS034800560', 'N-[(2S,3S)-2-(1-ethyl-1H-imidazol-2-yl)oxan-3-yl]-3-methyl-1-benzofuran-2-carboxamide', 'AKOS034800560', 'N-[(2S,3S)-2-(1-ethyl-1H-imidazol-2-yl)oxan-3-yl]-3-methyl-1-benzofuran-2-carboxamide', None]	353.173942	3.015170000000001	positive	enamdisc	pluskal_enamine_5008_C14_id
GXATVLHNEPVNGC-UHFFFAOYSA-N	GXATVLHNEPVNGC	Cc1noc(C(C)(C)NS(=O)(=O)c2ccccc2)n1	Cc1noc(C(C)(C)NS(=O)(=O)c2ccccc2)n1	Z2043240968	['Z2043240968', 'N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-yl]benzenesulfonamide', 'Z2043240968', 'N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-yl]benzenesulfonamide', None]	281.083412	1.37419	missing	enamdisc	pluskal_enamine_5008_C14_id
XQKOBFWNGZAGOE-UHFFFAOYSA-N	XQKOBFWNGZAGOE	O=C1NCCCN(Cc2noc3c2CCCC3)C1Cc1ccccc1	O=C1NCCCN(Cc2noc3c2CCCC3)C1Cc1ccccc1	AKOS033806581	['AKOS033806581', 'Z2219316402', '3-Benzyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-2-one', '3-benzyl-4-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methyl]-1,4-diazepan-2-one', 'AKOS033806581', '3-benzyl-4-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methyl]-1,4-diazepan-2-one', None]	339.194677	2.26776	positive	enamdisc	pluskal_enamine_5008_C14_id
BUOCCVJLIMWODV-UHFFFAOYSA-N	BUOCCVJLIMWODV	O=C(Cc1nccc(C(F)(F)F)c1)N1CC(C2CCOCC2)C1	O=C(Cc1nccc(C(F)(F)F)c1)N1CC(C2CCOCC2)C1	Z2711954491	['Z2711954491', '1-[3-(oxan-4-yl)azetidin-1-yl]-2-[4-(trifluoromethyl)pyridin-2-yl]ethan-1-one', 'Z2711954491', '1-[3-(oxan-4-yl)azetidin-1-yl]-2-[4-(trifluoromethyl)pyridin-2-yl]ethan-1-one', None]	328.139863	2.4184800000000006	positive	enamdisc	pluskal_enamine_5008_C14_id
MMMQHFNBAAAKGH-UHFFFAOYSA-N	MMMQHFNBAAAKGH	CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1	CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1	1-{[4-(difluoromethyl)phenyl]methyl}-3-(2,2-dimethyloxolan-3-yl)urea	['1-{[4-(difluoromethyl)phenyl]methyl}-3-(2,2-dimethyloxolan-3-yl)urea']	298.149284	2.8814800000000016	both	enamdisc	pluskal_enamine_5008_C14_id
HERLGEORPMIPCQ-QWHCGFSZSA-N	HERLGEORPMIPCQ	CC1Cc2c([nH]nc2C(=O)N2CCC(n3nnc4c3CCCC4)CC2)C(C)O1	C[C@H]1Cc2c([nH]nc2C(=O)N2CCC(n3nnc4c3CCCC4)CC2)[C@@H](C)O1	rac-1-{1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]piperidin-4-yl}-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole	['rac-1-{1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]piperidin-4-yl}-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole']	384.227374	2.105949999999999	both	enamdisc	pluskal_enamine_5008_C14_id
YHGDOWNYOXPVNA-UHFFFAOYSA-N	YHGDOWNYOXPVNA	Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1	Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1	Z1907547487	['Z1907547487', '1-methyl-N-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-1H-imidazole-4-carboxamide', 'Z1907547487', '1-methyl-N-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-1H-imidazole-4-carboxamide', None]	328.153541	0.9084799999999992	positive	enamdisc	pluskal_enamine_5008_C15_id
GIBUKPLYDVERLH-UHFFFAOYSA-N	GIBUKPLYDVERLH	CN(C(=O)C1CCCC1)c1nc2ccccc2n1C	CN(C(=O)C1CCCC1)c1nc2ccccc2n1C	N-methyl-N-(1-methyl-1H-1,3-benzodiazol-2-yl)cyclopentanecarboxamide	['N-methyl-N-(1-methyl-1H-1,3-benzodiazol-2-yl)cyclopentanecarboxamide']	257.152812	1.91727	positive	enamdisc	pluskal_enamine_5008_C15_id
PBBAZRWRCHYMJR-UHFFFAOYSA-N	PBBAZRWRCHYMJR	CCOc1nc(C)nc(N2CCCN(c3ccccn3)CC2)c1	CCOc1nc(C)nc(N2CCCN(c3ccccn3)CC2)c1	1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(pyridin-2-yl)-1,4-diazepane	['1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(pyridin-2-yl)-1,4-diazepane']	313.19026	1.017079999999999	positive	enamdisc	pluskal_enamine_5008_C15_id
TXVUXLVCZIYOIY-UHFFFAOYSA-N	TXVUXLVCZIYOIY	O=C(NC12CCCC1NCC2)c1nccc(C(F)(F)F)c1	O=C(NC12CCCC1NCC2)c1nccc(C(F)(F)F)c1	Z2860179903	['Z2860179903', 'N-{octahydrocyclopenta[b]pyrrol-3a-yl}-4-(trifluoromethyl)pyridine-2-carboxamide', 'Z2860179903', 'N-{octahydrocyclopenta[b]pyrrol-3a-yl}-4-(trifluoromethyl)pyridine-2-carboxamide', None]	299.124547	2.00538	positive	enamdisc	pluskal_enamine_5008_C15_id
SMYHHXCQVJLBKJ-UHFFFAOYSA-N	SMYHHXCQVJLBKJ	O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC2(CCNCC2)CC1	O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC2(CCNCC2)CC1	Z2395531904	['Z2395531904', '1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-[4-(4H-1,2,4-triazol-4-yl)phenyl]ethan-1-one', 'Z2395531904', '1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-[4-(4H-1,2,4-triazol-4-yl)phenyl]ethan-1-one', None]	339.20591	1.5572799999999996	positive	enamdisc	pluskal_enamine_5008_C15_id
JASQALJOHRBROI-UHFFFAOYSA-N	JASQALJOHRBROI	CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1	CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1	AKOS033381189	['AKOS033381189', 'Z1498468118', '6-[4-(1-ethyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'AKOS033381189', '6-[4-(1-ethyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	353.185175	2.46485	both	enamdisc	pluskal_enamine_5008_C15_id
MMPHNFZTEASRFU-UHFFFAOYSA-N	MMPHNFZTEASRFU	Cc1cc(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)c(N2CCCC2)cc1	Cc1cc(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)c(N2CCCC2)cc1	Z2143909144	['Z2143909144', '5-methyl-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]-2-(pyrrolidin-1-yl)benzamide', 'Z2143909144', '5-methyl-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]-2-(pyrrolidin-1-yl)benzamide', None]	384.252526	1.5300900000000006	positive	enamdisc	pluskal_enamine_5008_C15_id
RDUADLVGQAQPNI-UHFFFAOYSA-N	RDUADLVGQAQPNI	CS(=O)(=O)NC1CC(Nc2c3cc[nH]c3ncn2)C1	CS(=O)(=O)NC1CC(Nc2c3cc[nH]c3ncn2)C1	SCHEMBL20805581	['SCHEMBL20805581', 'Z2010733689', 'N-[3-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)cyclobutyl]methanesulfonamide', 'SCHEMBL20805581', 'N-[3-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)cyclobutyl]methanesulfonamide', None]	281.094646	-0.359029999999999	both	enamdisc	pluskal_enamine_5008_C15_id
JZYYIYHCEUHUHB-UHFFFAOYSA-N	JZYYIYHCEUHUHB	c1ccc(CNc2nnc(CC3CCCC3)o2)cc1	c1ccc(CNc2nnc(CC3CCCC3)o2)cc1	Z1603842178	['Z1603842178', 'N-benzyl-5-(cyclopentylmethyl)-1,3,4-oxadiazol-2-amine', 'Z1603842178', 'N-benzyl-5-(cyclopentylmethyl)-1,3,4-oxadiazol-2-amine', None]	257.152812	2.924370000000001	positive	enamdisc	pluskal_enamine_5008_C16_id
UZRAEMTZKDLHEC-UHFFFAOYSA-N	UZRAEMTZKDLHEC	c1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1	c1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1	Z1169946652	['Z1169946652', '3-(3-benzyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole', 'Z1169946652', '3-(3-benzyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole', None]	281.116427	2.59534	positive	enamdisc	pluskal_enamine_5008_C16_id
LTINRBMLHQFISD-UHFFFAOYSA-N	LTINRBMLHQFISD	CCc1nc(CNC(=O)c2c(C)c(Br)cc(F)c2)co1	CCc1nc(CNC(=O)c2c(C)c(Br)cc(F)c2)co1	3-bromo-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-5-fluoro-2-methylbenzamide	['3-bromo-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-5-fluoro-2-methylbenzamide']	340.022268	3.158180000000001	positive	enamdisc	pluskal_enamine_5008_C16_id
UOKHXXQXEVBUBC-UHFFFAOYSA-N	UOKHXXQXEVBUBC	CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1	CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1	AKOS031446827	['AKOS031446827', 'Z1836059406', '1-[2-(1H-indazol-6-yl)acetyl]-N-propylpiperidine-3-carboxamide', 'AKOS031446827', '1-[2-(1H-indazol-6-yl)acetyl]-N-propylpiperidine-3-carboxamide', None]	328.189926	1.3870699999999996	both	enamdisc	pluskal_enamine_5008_C16_id
XJXBCMNJGCAYAW-UHFFFAOYSA-N	XJXBCMNJGCAYAW	COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1	COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1	AKOS034578864	['AKOS034578864', 'Z765709598', '1-[2-(furan-2-carbonylamino)propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide', '1-{2-[(furan-2-yl)formamido]propanoyl}-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide', 'AKOS034578864', '1-{2-[(furan-2-yl)formamido]propanoyl}-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide', None]	385.163771	1.1384699999999994	both	enamdisc	pluskal_enamine_5008_C16_id
GATQIFQHPOIMJA-UHFFFAOYSA-N	GATQIFQHPOIMJA	CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1	CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1	4-(5-cyanopyridin-2-yl)-N-(1-methyl-3-propyl-1H-pyrazol-5-yl)piperazine-1-carboxamide	['4-(5-cyanopyridin-2-yl)-N-(1-methyl-3-propyl-1H-pyrazol-5-yl)piperazine-1-carboxamide']	353.196408	1.1227399999999996	both	enamdisc	pluskal_enamine_5008_C16_id
BOXQTSAMMGGEQK-CPCISQLKSA-N	BOXQTSAMMGGEQK	O=C(NCc1c(Br)cn[nH]1)C12CNCC1COC2	O=C(NCc1c(Br)cn[nH]1)[C@]12CNC[C@H]1COC2	rac-(3aR,6aR)-N-[(4-bromo-1H-pyrazol-5-yl)methyl]-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide	['rac-(3aR,6aR)-N-[(4-bromo-1H-pyrazol-5-yl)methyl]-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide']	314.037838	-0.0303100000000005	negative	enamdisc	pluskal_enamine_5008_C16_id
UXTFSKHAPJKLLA-UHFFFAOYSA-N	UXTFSKHAPJKLLA	Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1	Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1	AKOS033457371	['AKOS033457371', 'Z1603188097', '3-[N-benzyl-1-(6-methylpyrimidin-4-yl)formamido]propanoic acid', 'AKOS033457371', '3-[N-benzyl-1-(6-methylpyrimidin-4-yl)formamido]propanoic acid', None]	299.126991	1.73799	both	enamdisc	pluskal_enamine_5008_C16_id
VJCDFDPZCZVDHW-UHFFFAOYSA-N	VJCDFDPZCZVDHW	Cn1c(C(=O)N2CCCC(C(=O)O)C2)cc(=O)c2ccccc21	Cn1c(C(=O)N2CCCC(C(=O)O)C2)cc(=O)c2ccccc21	Z2897079324	['Z2897079324', '1-(1-methyl-4-oxo-1,4-dihydroquinoline-2-carbonyl)piperidine-3-carboxylic acid', 'Z2897079324', '1-(1-methyl-4-oxo-1,4-dihydroquinoline-2-carbonyl)piperidine-3-carboxylic acid', None]	314.126657	1.89206	both	enamdisc	pluskal_enamine_5008_C17_id
XXUDVCHUYOQQOM-UHFFFAOYSA-N	XXUDVCHUYOQQOM	Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12	Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12	Z2646257931	['Z2646257931', '2-cyclobutyl-N-{8-methylimidazo[1,2-a]pyridin-3-yl}propanamide', 'Z2646257931', '2-cyclobutyl-N-{8-methylimidazo[1,2-a]pyridin-3-yl}propanamide', None]	257.152812	2.36789	both	enamdisc	pluskal_enamine_5008_C17_id
JPZBYPFKAWZHDI-UHFFFAOYSA-N	JPZBYPFKAWZHDI	Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1	Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1	AKOS026789749	['AKOS026789749', '1-[2-(2-methyl-1H-indol-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', 'AKOS026789749', '1-[2-(2-methyl-1H-indol-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', None]	354.119127	2.3321900000000007	both	enamdisc	pluskal_enamine_5008_C17_id
NYIZUVVXDFNTGT-UHFFFAOYSA-N	NYIZUVVXDFNTGT	Cc1nn(C)cc1CC(=O)Nc1cn(C)nc1-c1ccco1	Cc1nn(C)cc1CC(=O)Nc1cn(C)nc1-c1ccco1	AKOS033995366	['AKOS033995366', 'Z2718887938', '2-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(furan-2-yl)-1-methyl-1H-pyrazol-4-yl]acetamide', 'AKOS033995366', '2-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(furan-2-yl)-1-methyl-1H-pyrazol-4-yl]acetamide', None]	299.138225	1.0331699999999997	positive	enamdisc	pluskal_enamine_5008_C17_id
LOIFICAMIQYOKR-UHFFFAOYSA-N	LOIFICAMIQYOKR	Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1	Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1	AKOS033142417	['AKOS033142417', 'Z1180921541', '3-({1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methyl)-1-{[3-(hydroxymethyl)phenyl]methyl}urea', 'AKOS033142417', '3-({1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methyl)-1-{[3-(hydroxymethyl)phenyl]methyl}urea', None]	386.231791	2.22159	both	enamdisc	pluskal_enamine_5008_C17_id
FSNUTZRDPUNZKG-UHFFFAOYSA-N	FSNUTZRDPUNZKG	CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1	CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1	Z2892669841	['Z2892669841', '2-(cyclopropylamino)-N-[1-(oxolan-3-yl)ethyl]-1,3-thiazole-5-carboxamide', 'Z2892669841', '2-(cyclopropylamino)-N-[1-(oxolan-3-yl)ethyl]-1,3-thiazole-5-carboxamide', None]	281.119798	1.4368799999999995	positive	enamdisc	pluskal_enamine_5008_C17_id
SBQKSFSQPWGJIV-UHFFFAOYSA-N	SBQKSFSQPWGJIV	CC(C)n1cc(C(=O)N2CCC(N(C)c3nnccc3)CC2)cn1	CC(C)n1cc(C(=O)N2CCC(N(C)c3nnccc3)CC2)cn1	Z1816405111	['Z1816405111', 'N-methyl-N-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}pyridazin-3-amine', 'Z1816405111', 'N-methyl-N-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}pyridazin-3-amine', None]	328.201159	1.5596799999999995	positive	enamdisc	pluskal_enamine_5008_C17_id
MJRWHXIYMSAFEL-NSHDSACASA-N	MJRWHXIYMSAFEL	NC(=O)C1CCCN1C(=O)Cc1coc2c1ccc(Cl)c2Cl	NC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c1ccc(Cl)c2Cl	Z2780767931	['Z2780767931', '(2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide', 'Z2780767931', '(2S)-1-[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide', None]	340.038148	2.27527	both	enamdisc	pluskal_enamine_5008_C17_id
FKFXBDLLPQJOTP-UHFFFAOYSA-N	FKFXBDLLPQJOTP	NS(=O)(=O)CC1CCCN(C(=O)c2cc3c(cc2F)[nH]cn3)C1	NS(=O)(=O)CC1CCCN(C(=O)c2cc3c(cc2F)[nH]cn3)C1	AKOS033899658	['AKOS033899658', 'Z2409150555', '[1-(6-fluoro-1H-benzimidazole-5-carbonyl)piperidin-3-yl]methanesulfonamide', '[1-(5-fluoro-1H-1,3-benzodiazole-6-carbonyl)piperidin-3-yl]methanesulfonamide', 'AKOS033899658', '[1-(5-fluoro-1H-1,3-benzodiazole-6-carbonyl)piperidin-3-yl]methanesulfonamide', None]	340.10054	0.3595700000000006	both	enamdisc	pluskal_enamine_5008_C18_id
MLZUMDSZQZNORN-UHFFFAOYSA-N	MLZUMDSZQZNORN	COCCn1cc(-c2cc(Br)cnc2)nn1	COCCn1cc(-c2cc(Br)cnc2)nn1	Z2982736990	['Z2982736990', '3-bromo-5-[1-(2-methoxyethyl)-1H-1,2,3-triazol-4-yl]pyridine', 'Z2982736990', '3-bromo-5-[1-(2-methoxyethyl)-1H-1,2,3-triazol-4-yl]pyridine', None]	282.011623	1.36898	positive	enamdisc	pluskal_enamine_5008_C18_id
AAVLZVTZNNAASM-UHFFFAOYSA-N	AAVLZVTZNNAASM	O=C(c1cc(O)cnc1)N1CCCCC1c1noc(C2CC2)n1	O=C(c1cc(O)cnc1)N1CCCCC1c1noc(C2CC2)n1	Z2033136134	['Z2033136134', '5-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]pyridin-3-ol', 'Z2033136134', '5-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]pyridin-3-ol', None]	314.13789	1.78846	both	enamdisc	pluskal_enamine_5008_C18_id
JEVDODLTXOOLBK-UHFFFAOYSA-N	JEVDODLTXOOLBK	CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1	CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1	2-cyclopropyl-1-{1,4,8-triazatricyclo[7.2.1.0,2,7]dodeca-2,4,6-trien-8-yl}propan-1-one	['2-cyclopropyl-1-{1,4,8-triazatricyclo[7.2.1.0,2,7]dodeca-2,4,6-trien-8-yl}propan-1-one']	257.152812	1.29178	positive	enamdisc	pluskal_enamine_5008_C18_id
BEHNQYVRUZGMFD-UHFFFAOYSA-N	BEHNQYVRUZGMFD	COC1CCN(Cc2cn(CCC3CCCC3(F)F)nn2)CC1	COC1CCN(Cc2cn(CCC3CCCC3(F)F)nn2)CC1	Z2864068034	['Z2864068034', '1-({1-[2-(2,2-difluorocyclopentyl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-4-methoxypiperidine', 'Z2864068034', '1-({1-[2-(2,2-difluorocyclopentyl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-4-methoxypiperidine', None]	328.207468	2.659690000000001	positive	enamdisc	pluskal_enamine_5008_C18_id
XFUZOXKASJOAHC-UHFFFAOYSA-N	XFUZOXKASJOAHC	COc1c(CCNC(=O)C2CC(O)C2)c2ccccc2cc1	COc1c(CCNC(=O)C2CC(O)C2)c2ccccc2cc1	Z2961795382	['Z2961795382', '(1s,3s)-3-hydroxy-N-[2-(2-methoxynaphthalen-1-yl)ethyl]cyclobutane-1-carboxamide', 'Z2961795382', '(1s,3s)-3-hydroxy-N-[2-(2-methoxynaphthalen-1-yl)ethyl]cyclobutane-1-carboxamide', None]	299.152144	1.332459999999999	positive	enamdisc	pluskal_enamine_5008_C18_id
BSWYLLMEBAIKRZ-UHFFFAOYSA-N	BSWYLLMEBAIKRZ	CC1CCN(C2CCC(NC(=O)C(Cc3ccccc3)NC(N)=O)CC2)CC1	CC1CCN(C2CCC(NC(=O)C(Cc3ccccc3)NC(N)=O)CC2)CC1	AKOS033382473	['AKOS033382473', 'Z1500242362', '2-(carbamoylamino)-N-[4-(4-methylpiperidin-1-yl)cyclohexyl]-3-phenylpropanamide', 'AKOS033382473', '2-(carbamoylamino)-N-[4-(4-methylpiperidin-1-yl)cyclohexyl]-3-phenylpropanamide', None]	386.268176	2.370589999999999	both	enamdisc	pluskal_enamine_5008_C18_id
CBCXGGWRAKQZPC-UHFFFAOYSA-N	CBCXGGWRAKQZPC	COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1	COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1	Z4875065666	['Z4875065666', '2-[5-(furan-2-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl]cyclopropane-1-carboxylic acid', 'Z4875065666', '2-[5-(furan-2-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl]cyclopropane-1-carboxylic acid', None]	354.121572	2.11477	both	enamdisc	pluskal_enamine_5008_C18_id
SJJASDUFHJUQLK-UHFFFAOYSA-N	SJJASDUFHJUQLK	CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1	CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1	AKOS033831076	['AKOS033831076', 'Z2254749709', '2-methyl-N-[4-(propanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide', '1-methyl-N-(4-propanamidophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide', 'AKOS033831076', '1-methyl-N-(4-propanamidophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide', None]	340.11471	2.16906	both	enamdisc	pluskal_enamine_5008_C19_id
RGONIDQCTQMBPV-UHFFFAOYSA-N	RGONIDQCTQMBPV	CN(CC1(O)CCCC1)C(=O)NC1CC(c2cc(Cl)c(F)cc2)C1	CN(CC1(O)CCCC1)C(=O)NC1CC(c2cc(Cl)c(F)cc2)C1	CHEMBL4984128	"['CHEMBL4984128' 'AKOS033716399' 'Z1984937642'
 '3-[3-(3-Chloro-4-fluorophenyl)cyclobutyl]-1-[(1-hydroxycyclopentyl)methyl]-1-methylurea']"	354.151034	3.6168900000000015	both	enamdisc	pluskal_enamine_5008_C19_id
DHFDKDNOTMRMGX-UHFFFAOYSA-N	DHFDKDNOTMRMGX	O=C(O)c1cnc(C(=O)N2CCCc3ccccc32)cc1	O=C(O)c1cnc(C(=O)N2CCCc3ccccc32)cc1	Z370737708	['Z370737708', '6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)pyridine-3-carboxylic acid', 'Z370737708', '6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)pyridine-3-carboxylic acid', None]	282.100442	1.82806	both	enamdisc	pluskal_enamine_5008_C19_id
MJNKQKSEGWNVTM-UHFFFAOYSA-N	MJNKQKSEGWNVTM	Cn1c(=O)cc(N2CCCCC2)n(Cc2ccccc2)c1=O	Cn1c(=O)cc(N2CCCCC2)n(Cc2ccccc2)c1=O	1-benzyl-3-methyl-6-piperidin-1-ylpyrimidine-2,4-dione	['1-benzyl-3-methyl-6-piperidin-1-ylpyrimidine-2,4-dione', 'SR-01000383871', 'SR-01000383871-1', 'Z2050042963', '1-benzyl-3-methyl-6-(piperidin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', '1-benzyl-3-methyl-6-piperidin-1-ylpyrimidine-2,4-dione', '1-benzyl-3-methyl-6-(piperidin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	299.163377	2.950060000000001	positive	enamdisc	pluskal_enamine_5008_C19_id
IPSXAHJKSSGJKR-UHFFFAOYSA-N	IPSXAHJKSSGJKR	CCN(CC)C(=O)c1cc(NC(=O)CN2CCCC(N3CCCC3)C2)ccc1	CCN(CC)C(=O)c1cc(NC(=O)CN2CCCC(N3CCCC3)C2)ccc1	AKOS034499737	['AKOS034499737', 'Z644552802', 'N,N-diethyl-3-[[2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetyl]amino]benzamide', 'N,N-diethyl-3-{2-[3-(pyrrolidin-1-yl)piperidin-1-yl]acetamido}benzamide', 'AKOS034499737', 'N,N-diethyl-3-{2-[3-(pyrrolidin-1-yl)piperidin-1-yl]acetamido}benzamide', None]	386.268176	2.23198	positive	enamdisc	pluskal_enamine_5008_C19_id
LMANRQXRYKCJGX-UHFFFAOYSA-N	LMANRQXRYKCJGX	O=C(CN1CCCC1c1ccn[nH]1)NC1C2CC3CC(C2)CC1C3	O=C(CN1CCCC1c1ccn[nH]1)NC1C2CC3CC(C2)CC1C3	AKOS033754747	['AKOS033754747', 'Z2063409956', 'N-(2-adamantyl)-2-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide', 'N-(adamantan-2-yl)-2-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide', 'AKOS033754747', 'N-(adamantan-2-yl)-2-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide', None]	328.226312	2.43279	positive	enamdisc	pluskal_enamine_5008_C19_id
SXJCMGWZNMDXFB-UHFFFAOYSA-N	SXJCMGWZNMDXFB	Cn1c(=O)cc(C(=O)NC2CCOC(C)(C)C2)c2ccccc21	Cn1c(=O)cc(C(=O)NC2CCOC(C)(C)C2)c2ccccc21	Z1511073611	['Z1511073611', 'N-(2,2-dimethyloxan-4-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide', 'Z1511073611', 'N-(2,2-dimethyloxan-4-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide', None]	314.163043	2.642660000000001	positive	enamdisc	pluskal_enamine_5008_C19_id
SZZWQGZVKNKEBT-RAMGSTBQSA-N	SZZWQGZVKNKEBT	COC1CC(CO)N(C(=O)C2CCCOCC2)C1	CO[C@H]1C[C@@H](CO)N(C(=O)C2CCCOCC2)C1	Z2055842064	['Z2055842064', '[(2S,4S)-4-methoxy-1-(oxepane-4-carbonyl)pyrrolidin-2-yl]methanol', 'Z2055842064', '[(2S,4S)-4-methoxy-1-(oxepane-4-carbonyl)pyrrolidin-2-yl]methanol', None]	257.162708	0.4112999999999993	positive	enamdisc	pluskal_enamine_5008_C19_id
RPIPLRPAECNVEO-UHFFFAOYSA-N	RPIPLRPAECNVEO	Cc1ccc(CC(=O)NCc2c(C(=O)O)sc3ccccc23)o1	Cc1ccc(CC(=O)NCc2c(C(=O)O)sc3ccccc23)o1	Z1603535312	['Z1603535312', '3-{[2-(5-methylfuran-2-yl)acetamido]methyl}-1-benzothiophene-2-carboxylic acid', 'Z1603535312', '3-{[2-(5-methylfuran-2-yl)acetamido]methyl}-1-benzothiophene-2-carboxylic acid', None]	329.072179	2.7125600000000007	positive	enamdisc	pluskal_enamine_5008_C20_id
GDHDGFOACPHKFU-OLZOCXBDSA-N	GDHDGFOACPHKFU	O=C(Nc1cn(CC(F)(F)F)nc1)NC1c2ccccc2CC1O	O=C(Nc1cn(CC(F)(F)F)nc1)N[C@H]1c2ccccc2C[C@H]1O	AKOS034793709	['AKOS034793709', 'Z1230576366', '1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea', '3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea', 'AKOS034793709', '3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea', None]	340.11471	1.7351699999999997	both	enamdisc	pluskal_enamine_5008_C20_id
ZPBOFPJMFVNINV-UHFFFAOYSA-N	ZPBOFPJMFVNINV	CCNC(=O)N1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1	CCNC(=O)N1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1	Z2002453576	['Z2002453576', 'N-ethyl-4-(4-phenoxypyridine-3-carbonyl)piperazine-1-carboxamide', 'Z2002453576', 'N-ethyl-4-(4-phenoxypyridine-3-carbonyl)piperazine-1-carboxamide', None]	354.169191	1.3816699999999995	positive	enamdisc	pluskal_enamine_5008_C20_id
MUTRXQQBPVUYRA-VIFPVBQESA-N	MUTRXQQBPVUYRA	CN(C)S(=O)(=O)NC(C(=O)O)c1ccccc1	CN(C)S(=O)(=O)N[C@H](C(=O)O)c1ccccc1	(2S)-2-[(dimethylsulfamoyl)amino]-2-phenylacetic acid	['(2S)-2-[(dimethylsulfamoyl)amino]-2-phenylacetic acid']	258.067428	0.1535900000000002	missing	enamdisc	pluskal_enamine_5008_C20_id
HZJBQXWPHMMWPU-UHFFFAOYSA-N	HZJBQXWPHMMWPU	CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1	CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1	Z2965871335	['Z2965871335', '1-hydroxy-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]cyclopentane-1-carboxamide', 'Z2965871335', '1-hydroxy-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]cyclopentane-1-carboxamide', None]	299.163377	1.90547	both	enamdisc	pluskal_enamine_5008_C20_id
BGWQCJXGXWQHIG-UHFFFAOYSA-N	BGWQCJXGXWQHIG	Cc1nn(Cc2nnc(N3CCC(C(C)(C)C)C3)n2CC2CCCO2)c(C)c1	Cc1nn(Cc2nnc(N3CCC(C(C)(C)C)C3)n2CC2CCCO2)c(C)c1	CHEMBL4929253	['CHEMBL4929253', 'AKOS031715916', '3-(3-tert-butylpyrrolidin-1-yl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazole', 'CHEMBL4929253', '3-(3-tert-butylpyrrolidin-1-yl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazole', None]	386.27941	2.6464	positive	enamdisc	pluskal_enamine_5008_C20_id
IUBVSPMUTLUQHL-VXGBXAGGSA-N	IUBVSPMUTLUQHL	CC(C)C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1	CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	Corynecin III	"['Corynecin III' 'Methamphenicol' '18048-95-8'
 'N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-methylpropanamide'
 'DIMETHYLAMPHENICOL' 'SCHEMBL19941007' 'DTXSID80877272' 'CHEBI:221114'
 'AKOS040756365' 'J-011528' 'Z3358038790']"	282.121572	0.3259799999999999	both	enamdisc	pluskal_enamine_5008_C20_id
KETGUDPSQGQQKX-UHFFFAOYSA-N	KETGUDPSQGQQKX	Cn1ccnc1-c1cc(NC(=O)N2CCCC(CO)C2)ccc1	Cn1ccnc1-c1cc(NC(=O)N2CCCC(CO)C2)ccc1	AKOS033184001	['AKOS033184001', 'Z1236334721', '3-(hydroxymethyl)-N-[3-(1-methyl-1H-imidazol-2-yl)phenyl]piperidine-1-carboxamide', 'AKOS033184001', '3-(hydroxymethyl)-N-[3-(1-methyl-1H-imidazol-2-yl)phenyl]piperidine-1-carboxamide', None]	314.174276	1.5626699999999998	both	enamdisc	pluskal_enamine_5008_C20_id
YLMWUOHAIHAYGU-UHFFFAOYSA-N	YLMWUOHAIHAYGU	CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1	CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1	Z1581890583	['Z1581890583', '4-(3-hydroxy-4-methylpiperidine-1-carbonyl)-N-(propan-2-yl)benzene-1-sulfonamide', 'Z1581890583', '4-(3-hydroxy-4-methylpiperidine-1-carbonyl)-N-(propan-2-yl)benzene-1-sulfonamide', None]	340.145678	1.0534799999999995	both	enamdisc	pluskal_enamine_5008_C21_id
FSODGBQLTNOGLQ-UHFFFAOYSA-N	FSODGBQLTNOGLQ	CCNC(=O)Cn1cc(-c2csc(-c3cc(OC)c(OCC)cc3)n2)nn1	CCNC(=O)Cn1cc(-c2csc(-c3cc(OC)c(OCC)cc3)n2)nn1	Z2864028397	['Z2864028397', '2-{4-[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]-1H-1,2,3-triazol-1-yl}-N-ethylacetamide', 'Z2864028397', '2-{4-[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]-1H-1,2,3-triazol-1-yl}-N-ethylacetamide', None]	387.136511	0.9271399999999994	both	enamdisc	pluskal_enamine_5008_C21_id
OQZPPUJAHDGRRA-UHFFFAOYSA-N	OQZPPUJAHDGRRA	CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1	CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1	Z3053616437	['Z3053616437', '3-(4-chlorophenyl)-1-(4-ethylpyridine-2-carbonyl)piperazine', 'Z3053616437', '3-(4-chlorophenyl)-1-(4-ethylpyridine-2-carbonyl)piperazine', None]	329.12949	2.919970000000001	positive	enamdisc	pluskal_enamine_5008_C21_id
VYSICRZVNZLERM-UHFFFAOYSA-N	VYSICRZVNZLERM	COc1cc2c(cc1)[nH]c(=O)c(C(=O)NC1CC1)c2	COc1cc2c(cc1)[nH]c(=O)c(C(=O)NC1CC1)c2	Z432382554	['Z432382554', 'N-cyclopropyl-2-hydroxy-6-methoxyquinoline-3-carboxamide', 'Z432382554', 'N-cyclopropyl-2-hydroxy-6-methoxyquinoline-3-carboxamide', None]	258.100442	1.38325	both	enamdisc	pluskal_enamine_5008_C21_id
VWNGZXSJKNWPCV-HNNXBMFYSA-N	VWNGZXSJKNWPCV	CC(=O)NC(CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1	CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1	N-[(1S)-3-methyl-1-{3-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl}butyl]acetamide	['N-[(1S)-3-methyl-1-{3-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl}butyl]acetamide']	354.180424	2.11026	both	enamdisc	pluskal_enamine_5008_C21_id
ZYLXGFWZZCJPAL-UHFFFAOYSA-N	ZYLXGFWZZCJPAL	COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1	COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1	AKOS026148858	['AKOS026148858', 'Z1603703057', '4-methoxy-3-methyl-3-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]butanoic acid', 'AKOS026148858', '4-methoxy-3-methyl-3-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]butanoic acid', None]	282.121572	0.8400800000000002	both	enamdisc	pluskal_enamine_5008_C21_id
JQMGVWXYIRCBER-UHFFFAOYSA-N	JQMGVWXYIRCBER	COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1	COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1	AKOS033384129	['AKOS033384129', 'Z1505942490', '2,2-dicyclopropyl-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]acetamide', 'AKOS033384129', '2,2-dicyclopropyl-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]acetamide', None]	314.199428	1.98328	positive	enamdisc	pluskal_enamine_5008_C21_id
AAQCMZVIQHLXPK-UHFFFAOYSA-N	AAQCMZVIQHLXPK	COC(=O)C1CCc2nnc(Cc3ccccc3C)n2CC1	COC(=O)C1CCc2nnc(Cc3ccccc3C)n2CC1	AKOS034023660	['AKOS034023660', 'Z2768785400', 'methyl 3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate', 'methyl 3-[(2-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate', 'AKOS034023660', 'methyl 3-[(2-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate', None]	299.163377	2.08398	positive	enamdisc	pluskal_enamine_5008_C21_id
ROCBJYVIMTTZCX-UHFFFAOYSA-N	ROCBJYVIMTTZCX	COc1ccccc1N1CCC(NC(=O)Nc2cc(F)ccc2)C1	COc1ccccc1N1CCC(NC(=O)Nc2cc(F)ccc2)C1	AKOS033311704	['AKOS033311704', 'Z1400540869', '1-(3-fluorophenyl)-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]urea', 'AKOS033311704', '1-(3-fluorophenyl)-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]urea', None]	329.153955	2.01107	both	enamdisc	pluskal_enamine_5008_C22_id
FUWLKRXZZORYCK-DLBZAZTESA-N	FUWLKRXZZORYCK	CC(C)c1cc(C(=O)N2CC(N)C(c3ccccc3)C2)nn1C(C)(C)C	CC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)nn1C(C)(C)C	(3S,4R)-1-[1-tert-butyl-5-(propan-2-yl)-1H-pyrazole-3-carbonyl]-4-phenylpyrrolidin-3-amine	['(3S,4R)-1-[1-tert-butyl-5-(propan-2-yl)-1H-pyrazole-3-carbonyl]-4-phenylpyrrolidin-3-amine']	354.241962	3.164270000000002	positive	enamdisc	pluskal_enamine_5008_C22_id
XYUYNNOUDCNMLG-UHFFFAOYSA-N	XYUYNNOUDCNMLG	CC(CNC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCOCC1	CC(CNC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCOCC1	Z510756036	['Z510756036', 'N-(2-morpholin-4-ylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide', 'N-[2-(morpholin-4-yl)propyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide', 'Z510756036', 'N-[2-(morpholin-4-yl)propyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide', None]	387.22704	1.86827	positive	enamdisc	pluskal_enamine_5008_C22_id
QCSYWMCCDUYEBR-UHFFFAOYSA-N	QCSYWMCCDUYEBR	CC(C)c1ccccc1OCC(=O)N1CCc2c(cn[nH]2)C1	CC(C)c1ccccc1OCC(=O)N1CCc2c(cn[nH]2)C1	Z908366880	['Z908366880', '2-[2-(propan-2-yl)phenoxy]-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one', 'Z908366880', '2-[2-(propan-2-yl)phenoxy]-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one', None]	299.163377	1.8702600000000005	positive	enamdisc	pluskal_enamine_5008_C22_id
YJXWERZPUPMXLC-UHFFFAOYSA-N	YJXWERZPUPMXLC	Cc1cnc(CN2CCN(C(=O)c3cc4c(cc3)OCO4)CC2)nc1	Cc1cnc(CN2CCN(C(=O)c3cc4c(cc3)OCO4)CC2)nc1	AKOS033406545	['AKOS033406545', 'Z1534321022', '2-{[4-(1,3-dioxaindane-5-carbonyl)piperazin-1-yl]methyl}-5-methylpyrimidine', 'AKOS033406545', '2-{[4-(1,3-dioxaindane-5-carbonyl)piperazin-1-yl]methyl}-5-methylpyrimidine', None]	340.153541	0.3827700000000003	positive	enamdisc	pluskal_enamine_5008_C22_id
QRKCQDOMTNYUCX-UHFFFAOYSA-N	QRKCQDOMTNYUCX	CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1	CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1	1-ethyl-N-[4-(1H-1,2,3-triazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide	['1-ethyl-N-[4-(1H-1,2,3-triazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide']	282.122909	1.1106699999999998	both	enamdisc	pluskal_enamine_5008_C22_id
DXACKQPLTLXRRV-UHFFFAOYSA-N	DXACKQPLTLXRRV	COc1ccccc1S(=O)(=O)NCCC(C)N	COc1ccccc1S(=O)(=O)NCCC(C)N	AKOS012554702	['AKOS012554702', 'N-(3-aminobutyl)-2-methoxybenzenesulfonamide', 'Z1105496623', 'N-(3-aminobutyl)-2-methoxybenzene-1-sulfonamide', 'AKOS012554702', 'N-(3-aminobutyl)-2-methoxybenzene-1-sulfonamide', None]	258.103813	0.1403800000000002	positive	enamdisc	pluskal_enamine_5008_C22_id
HCMLHRKEXOZNCX-UHFFFAOYSA-N	HCMLHRKEXOZNCX	O=C(O)c1cccc(CCNS(=O)(=O)N2CCOCC2)n1	O=C(O)c1cccc(CCNS(=O)(=O)N2CCOCC2)n1	AKOS033715724	['AKOS033715724', 'Z1983690723', '6-[2-(Morpholin-4-ylsulfonylamino)ethyl]pyridine-2-carboxylic acid', '6-{2-[(morpholine-4-sulfonyl)amino]ethyl}pyridine-2-carboxylic acid', 'AKOS033715724', '6-{2-[(morpholine-4-sulfonyl)amino]ethyl}pyridine-2-carboxylic acid', None]	315.088892	-0.6205199999999986	both	enamdisc	pluskal_enamine_5008_C22_id
AQFJTZANGNDBTH-KOLCDFICSA-N	AQFJTZANGNDBTH	CC(C)c1nc(S(=O)(=O)NC(=O)C2OCCC2C)cn1C	CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C	rac-(2R,3S)-3-methyl-N-{[1-methyl-2-(propan-2-yl)-1H-imidazol-4-yl]sulfonyl}oxolane-2-carboxamide	['rac-(2R,3S)-3-methyl-N-{[1-methyl-2-(propan-2-yl)-1H-imidazol-4-yl]sulfonyl}oxolane-2-carboxamide']	315.125277	0.6106799999999994	both	enamdisc	pluskal_enamine_5008_D3_id
JTWPJIBQLFEEJE-SCLBCKFNSA-N	JTWPJIBQLFEEJE	CCCc1nc(C(=O)NCC2CC(=O)N(C(C)(C)C)C2c2cn(C)nc2)co1	CCCc1nc(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cn(C)nc2)co1	Z1975726473	['Z1975726473', 'N-{[(2R,3S)-1-tert-butyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl}-2-propyl-1,3-oxazole-4-carboxamide', 'Z1975726473', 'N-{[(2R,3S)-1-tert-butyl-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl}-2-propyl-1,3-oxazole-4-carboxamide', None]	387.22704	2.314569999999999	both	enamdisc	pluskal_enamine_5008_D3_id
CVXJYOHNXLUIGB-UHFFFAOYSA-N	CVXJYOHNXLUIGB	NC1(C(=O)Nc2cc(F)c(Oc3ncc(C(F)(F)F)cc3)cc2)CC1	NC1(C(=O)Nc2cc(F)c(Oc3ncc(C(F)(F)F)cc3)cc2)CC1	Z2465025681	['Z2465025681', '1-amino-N-(3-fluoro-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)cyclopropane-1-carboxamide', 'Z2465025681', '1-amino-N-(3-fluoro-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)cyclopropane-1-carboxamide', None]	355.09439	2.1014600000000003	both	enamdisc	pluskal_enamine_5008_D3_id
IKJKVWSPIBZKMN-UHFFFAOYSA-N	IKJKVWSPIBZKMN	CC(C)(C)c1nc(CNc2cc3c(cc2)NC(=O)CCC3)cs1	CC(C)(C)c1nc(CNc2cc3c(cc2)NC(=O)CCC3)cs1	Z1462745965	['Z1462745965', '7-{[(2-tert-butyl-1,3-thiazol-4-yl)methyl]amino}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', 'Z1462745965', '7-{[(2-tert-butyl-1,3-thiazol-4-yl)methyl]amino}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', None]	329.156183	3.4021500000000016	positive	enamdisc	pluskal_enamine_5008_D3_id
JUJCQOUPROOIRN-UHFFFAOYSA-N	JUJCQOUPROOIRN	Cc1nn2CC(C(=O)Nc3ccccc3N(C)C)CCc2n1	Cc1nn2CC(C(=O)Nc3ccccc3N(C)C)CCc2n1	AKOS034087854	['AKOS034087854', 'N-[2-(dimethylamino)phenyl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide', 'AKOS034087854', 'N-[2-(dimethylamino)phenyl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide', None]	299.17461	0.9829799999999996	positive	enamdisc	pluskal_enamine_5008_D3_id
KWSRRFFTRBGARR-UHFFFAOYSA-N	KWSRRFFTRBGARR	CCc1nc(CNc2cccc3c2C(=O)NC3)no1	CCc1nc(CNc2cccc3c2C(=O)NC3)no1	Z1385438037	['Z1385438037', '7-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino}-2,3-dihydro-1H-isoindol-1-one', 'Z1385438037', '7-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino}-2,3-dihydro-1H-isoindol-1-one', None]	258.111676	0.8880499999999999	positive	enamdisc	pluskal_enamine_5008_D3_id
LRIKTFLBOWDOIM-TXEJJXNPSA-N	LRIKTFLBOWDOIM	CN1CC2CN(C(=O)NCc3nccc(OCC(F)F)c3)CC2C1	CN1C[C@@H]2CN(C(=O)NCc3nccc(OCC(F)F)c3)C[C@@H]2C1	Z2972550621	['Z2972550621', '(3aR,6aS)-N-{[4-(2,2-difluoroethoxy)pyridin-2-yl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide', 'Z2972550621', '(3aR,6aS)-N-{[4-(2,2-difluoroethoxy)pyridin-2-yl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide', None]	340.171082	0.91138	positive	enamdisc	pluskal_enamine_5008_D3_id
ZRTJQZNAZSPBIZ-DOTOQJQBSA-N	ZRTJQZNAZSPBIZ	CC1(c2ccccc2)CC1C(=O)NCc1cc(O)cnc1	C[C@]1(c2ccccc2)C[C@H]1C(=O)NCc1cc(O)cnc1	AKOS034822935	['AKOS034822935', 'rac-(1R,2S)-N-[(5-hydroxypyridin-3-yl)methyl]-2-methyl-2-phenylcyclopropane-1-carboxamide', 'AKOS034822935', 'rac-(1R,2S)-N-[(5-hydroxypyridin-3-yl)methyl]-2-methyl-2-phenylcyclopropane-1-carboxamide', None]	282.136828	1.80937	both	enamdisc	pluskal_enamine_5008_D3_id
YGADOTZZRMSFCE-XWIASGKRSA-N	YGADOTZZRMSFCE	O=C(NC1CC2CCC1O2)c1cc2c(cc1)n(CC(F)(F)F)c(=O)[nH]2	O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc2c(cc1)n(CC(F)(F)F)c(=O)[nH]2	AKOS034813648	['AKOS034813648', 'Z2484510923', 'N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide', 'rac-N-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'AKOS034813648', 'rac-N-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	355.114376	2.35836	both	enamdisc	pluskal_enamine_5008_D4_id
RQQQFENNTMIIAV-UHFFFAOYSA-N	RQQQFENNTMIIAV	CCC(NC(=O)Cc1cc(C(=O)O)ccc1)c1c(C)n(C)nc1C	CCC(NC(=O)Cc1cc(C(=O)O)ccc1)c1c(C)n(C)nc1C	Z1609488068	['Z1609488068', '3-({[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}methyl)benzoic acid', 'Z1609488068', '3-({[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}methyl)benzoic acid', None]	329.173942	2.27159	both	enamdisc	pluskal_enamine_5008_D4_id
VJJGDNDVFKJBEX-AEFFLSMTSA-N	VJJGDNDVFKJBEX	O=C(NCc1nccc2c1CCCC2)C12CCCC1NCC2	O=C(NCc1nccc2c1CCCC2)[C@]12CCC[C@H]1NCC2	rac-(3aR,6aS)-N-[(5,6,7,8-tetrahydroisoquinolin-1-yl)methyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide	['rac-(3aR,6aS)-N-[(5,6,7,8-tetrahydroisoquinolin-1-yl)methyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide']	299.199762	1.94467	missing	enamdisc	pluskal_enamine_5008_D4_id
LRLFJDJJVKTZHK-UHFFFAOYSA-N	LRLFJDJJVKTZHK	COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1	COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1	Z1676343824	['Z1676343824', '9-(6-methoxy-2-methylquinoline-3-carbonyl)-6-oxa-9-azaspiro[3.6]decane', 'Z1676343824', '9-(6-methoxy-2-methylquinoline-3-carbonyl)-6-oxa-9-azaspiro[3.6]decane', None]	340.178693	2.1942700000000004	positive	enamdisc	pluskal_enamine_5008_D4_id
ALTPORWESIJLFS-UHFFFAOYSA-N	ALTPORWESIJLFS	O=C(Nc1cnc(-c2ccccc2)nc1)C1CCNCC1	O=C(Nc1cnc(-c2ccccc2)nc1)C1CCNCC1	N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide	['N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide' 'Z445459300']	282.148061	1.3210699999999995	both	enamdisc	pluskal_enamine_5008_D4_id
FIASZMYVLVXSSJ-UHFFFAOYSA-N	FIASZMYVLVXSSJ	NCC1CCCC1NC(=O)c1cc2ccccc2o1	NCC1CCCC1NC(=O)c1cc2ccccc2o1	AKOS012254584	"['AKOS012254584' 'Z1065639674'
 'N-[2-(aminomethyl)cyclopentyl]-1-benzofuran-2-carboxamide']"	258.136828	1.80687	positive	enamdisc	pluskal_enamine_5008_D4_id
SKEJICSVKOTROR-UHFFFAOYSA-N	SKEJICSVKOTROR	O=C(NCC1(O)CCCCCC1)c1cc2ccccc2oc1=O	O=C(NCC1(O)CCCCCC1)c1cc2ccccc2oc1=O	AKOS033176944	['AKOS033176944', 'N-[(1-hydroxycycloheptyl)methyl]-2-oxo-2H-chromene-3-carboxamide', 'AKOS033176944', 'N-[(1-hydroxycycloheptyl)methyl]-2-oxo-2H-chromene-3-carboxamide', None]	315.147058	3.024860000000001	positive	enamdisc	pluskal_enamine_5008_D4_id
PDJBPWYMWMRARF-NWLOPNIYSA-N	PDJBPWYMWMRARF	Cn1cncc1C1C(C(=O)N2CCCC(CC(N)=O)C2)CCC(=O)N1C1CC1	Cn1cncc1[C@H]1[C@H](C(=O)N2CCCC(CC(N)=O)C2)CCC(=O)N1C1CC1	rac-2-{1-[(2R,3R)-1-cyclopropyl-2-(1-methyl-1H-imidazol-5-yl)-6-oxopiperidine-3-carbonyl]piperidin-3-yl}acetamide	['rac-2-{1-[(2R,3R)-1-cyclopropyl-2-(1-methyl-1H-imidazol-5-yl)-6-oxopiperidine-3-carbonyl]piperidin-3-yl}acetamide']	387.22704	0.92149	both	enamdisc	pluskal_enamine_5008_D4_id
IMIAJZBRQAQVKM-UHFFFAOYSA-N	IMIAJZBRQAQVKM	O=C(NCC1COCCO1)c1c(Br)cccn1	O=C(NCC1COCCO1)c1c(Br)cccn1	Z1944113298	['Z1944113298', '3-bromo-N-[(1,4-dioxan-2-yl)methyl]pyridine-2-carboxamide', 'Z1944113298', '3-bromo-N-[(1,4-dioxan-2-yl)methyl]pyridine-2-carboxamide', None]	300.010954	0.93459	positive	enamdisc	pluskal_enamine_5008_D5_id
WHLGDTGCSFBVIV-UHFFFAOYSA-N	WHLGDTGCSFBVIV	COc1nn(C)cc1CNC(=O)C1(c2ccccc2)CC(O)C1	COc1nn(C)cc1CNC(=O)C1(c2ccccc2)CC(O)C1	AKOS034823665	['AKOS034823665', 'Z2965611002', '3-hydroxy-N-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-1-phenylcyclobutane-1-carboxamide', '(1s,3s)-3-hydroxy-N-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)methyl]-1-phenylcyclobutane-1-carboxamide', 'AKOS034823665', '(1s,3s)-3-hydroxy-N-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)methyl]-1-phenylcyclobutane-1-carboxamide', None]	315.158292	0.565769999999999	positive	enamdisc	pluskal_enamine_5008_D5_id
GCTFHVNZGFSUTC-UHFFFAOYSA-N	GCTFHVNZGFSUTC	COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1	COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1	AKOS026833302	['AKOS026833302', 'Z2153509573', '3-(methoxymethyl)-N-[4-(4-methylphenoxy)phenyl]pyrrolidine-3-carboxamide', 'AKOS026833302', '3-(methoxymethyl)-N-[4-(4-methylphenoxy)phenyl]pyrrolidine-3-carboxamide', None]	340.178693	1.99178	positive	enamdisc	pluskal_enamine_5008_D5_id
MRKAJGFWDGICMS-UHFFFAOYSA-N	MRKAJGFWDGICMS	COc1ccc(C(O)CNC(=O)C2CCCN2C(=O)Cc2cccs2)cc1	COc1ccc(C(O)CNC(=O)C2CCCN2C(=O)Cc2cccs2)cc1	AKOS034598218	['AKOS034598218', 'Z808953336', 'N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide', 'N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxamide', 'AKOS034598218', 'N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxamide', None]	388.145678	1.5681700000000005	both	enamdisc	pluskal_enamine_5008_D5_id
SVODPDGZZZLROC-UHFFFAOYSA-N	SVODPDGZZZLROC	O=C(NC1CCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	O=C(NC1CCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	Z1149294169	['Z1149294169', 'N-cyclobutyl-4-(4-fluorobenzenesulfonyl)-1,4-diazepane-1-carboxamide', 'Z1149294169', 'N-cyclobutyl-4-(4-fluorobenzenesulfonyl)-1,4-diazepane-1-carboxamide', None]	355.136591	1.67619	both	enamdisc	pluskal_enamine_5008_D5_id
HMIYQYYQFKTEKW-UHFFFAOYSA-N	HMIYQYYQFKTEKW	NC1CCC(NC(=O)c2c3ccccn3nc2)CC1	NC1CCC(NC(=O)c2c3ccccn3nc2)CC1	Z2440076819	['Z2440076819', 'N-(4-aminocyclohexyl)pyrazolo[1,5-a]pyridine-3-carboxamide', 'Z2440076819', 'N-(4-aminocyclohexyl)pyrazolo[1,5-a]pyridine-3-carboxamide', None]	258.148061	1.0650799999999994	positive	enamdisc	pluskal_enamine_5008_D5_id
VAJXJUVLJWQJPE-UHFFFAOYSA-N	VAJXJUVLJWQJPE	Cc1cn(C2CCCN(c3c4cc[nH]c4ncn3)C2)nc1	Cc1cn(C2CCCN(c3c4cc[nH]c4ncn3)C2)nc1	Z1139217297	['Z1139217297', '3-(4-methyl-1H-pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine', 'Z1139217297', '3-(4-methyl-1H-pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine', None]	282.159295	1.44058	positive	enamdisc	pluskal_enamine_5008_D5_id
TZKQXRCXDLRNSW-UHFFFAOYSA-N	TZKQXRCXDLRNSW	CCC(C)n1nc(C(=O)N2CCOc3c2cc(OC)cc3)cc1C	CCC(C)n1nc(C(=O)N2CCOc3c2cc(OC)cc3)cc1C	4-[1-(butan-2-yl)-5-methyl-1H-pyrazole-3-carbonyl]-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine	['4-[1-(butan-2-yl)-5-methyl-1H-pyrazole-3-carbonyl]-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine']	329.173942	1.79547	positive	enamdisc	pluskal_enamine_5008_D5_id
MMNVEACSPDEDGN-UHFFFAOYSA-N	MMNVEACSPDEDGN	CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1	CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1	2-(piperidin-4-yloxy)-1-(2,2,5,5-tetramethylpiperidin-1-yl)ethan-1-one	['2-(piperidin-4-yloxy)-1-(2,2,5,5-tetramethylpiperidin-1-yl)ethan-1-one']	282.230728	2.1822	positive	enamdisc	pluskal_enamine_5008_D6_id
DMXAHJDIEKAJRV-VIFPVBQESA-N	DMXAHJDIEKAJRV	O=C(Cc1cc(F)c(F)cc1)NC(CO)C(=O)O	O=C(Cc1cc(F)c(F)cc1)N[C@@H](CO)C(=O)O	AKOS018935754	['AKOS018935754', 'Z1400351548', '(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-3-hydroxypropanoic acid', '(2S)-2-[2-(3,4-difluorophenyl)acetamido]-3-hydroxypropanoic acid', 'AKOS018935754', '(2S)-2-[2-(3,4-difluorophenyl)acetamido]-3-hydroxypropanoic acid', None]	259.065614	0.0142899999999999	negative	enamdisc	pluskal_enamine_5008_D6_id
CLDAIMKCZHFGHM-UHFFFAOYSA-N	CLDAIMKCZHFGHM	O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1	O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1	Z1147872870	['Z1147872870', '2-(1H-indazol-1-yl)-1-{4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one', 'Z1147872870', '2-(1H-indazol-1-yl)-1-{4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one', None]	388.164774	2.02435	positive	enamdisc	pluskal_enamine_5008_D6_id
WAAKMPBMZZAUCL-UHFFFAOYSA-N	WAAKMPBMZZAUCL	CC(=O)Nc1cc(S(=O)(=O)N(C)CC(=O)O)c(C)cc1	CC(=O)Nc1cc(S(=O)(=O)N(C)CC(=O)O)c(C)cc1	AKOS008969784	['AKOS008969784', 'Z64442413', '2-[(5-acetamido-2-methylphenyl)sulfonyl-methylamino]acetic acid', '2-(N-methyl-5-acetamido-2-methylbenzenesulfonamido)acetic acid', 'AKOS008969784', '2-(N-methyl-5-acetamido-2-methylbenzenesulfonamido)acetic acid', None]	300.077993	0.11519	both	enamdisc	pluskal_enamine_5008_D6_id
OWFDRPGQNONTQO-UHFFFAOYSA-N	OWFDRPGQNONTQO	CCOc1cccc(N2CCN(c3nccc(OC)n3)CC2)n1	CCOc1cccc(N2CCN(c3nccc(OC)n3)CC2)n1	AKOS033106774	['AKOS033106774', '2-[4-(6-ethoxypyridin-2-yl)piperazin-1-yl]-4-methoxypyrimidine', 'AKOS033106774', '2-[4-(6-ethoxypyridin-2-yl)piperazin-1-yl]-4-methoxypyrimidine', None]	315.169525	-0.0805399999999991	positive	enamdisc	pluskal_enamine_5008_D6_id
UIMPRSSWXMOQQF-UHFFFAOYSA-N	UIMPRSSWXMOQQF	CC(Cn1ncc2ccccc2c1=O)NC(=O)NC1CC2CCC1C2	CC(Cn1ncc2ccccc2c1=O)NC(=O)NC1CC2CCC1C2	Z1545341642	['Z1545341642', '3-{bicyclo[2.2.1]heptan-2-yl}-1-[1-(1-oxo-1,2-dihydrophthalazin-2-yl)propan-2-yl]urea', 'Z1545341642', '3-{bicyclo[2.2.1]heptan-2-yl}-1-[1-(1-oxo-1,2-dihydrophthalazin-2-yl)propan-2-yl]urea', None]	340.189926	2.744270000000001	positive	enamdisc	pluskal_enamine_5008_D6_id
XUXORVJQICSQEM-UHFFFAOYSA-N	XUXORVJQICSQEM	Cc1noc(C)c1CC(=O)N1CCC(O)(Cc2ccncc2)CC1	Cc1noc(C)c1CC(=O)N1CCC(O)(Cc2ccncc2)CC1	Z1978279301	['Z1978279301', '2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-{4-hydroxy-4-[(pyridin-4-yl)methyl]piperidin-1-yl}ethan-1-one', 'Z1978279301', '2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-{4-hydroxy-4-[(pyridin-4-yl)methyl]piperidin-1-yl}ethan-1-one', None]	329.173942	1.6062999999999998	both	enamdisc	pluskal_enamine_5008_D6_id
HDYWOHRLZIAAHQ-UHFFFAOYSA-N	HDYWOHRLZIAAHQ	Cc1c(C(=O)N2CC(c3ccccc3)OCC2(C)C)cc([N+](=O)[O-])cn1	Cc1c(C(=O)N2CC(c3ccccc3)OCC2(C)C)cc([N+](=O)[O-])cn1	Z1067626374	['Z1067626374', '5,5-dimethyl-4-(2-methyl-5-nitropyridine-3-carbonyl)-2-phenylmorpholine', 'Z1067626374', '5,5-dimethyl-4-(2-methyl-5-nitropyridine-3-carbonyl)-2-phenylmorpholine', None]	355.153206	2.7457800000000008	positive	enamdisc	pluskal_enamine_5008_D6_id
MBRCPCUKEMWHCC-UHFFFAOYSA-N	MBRCPCUKEMWHCC	CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O	CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O	CHEMBL4972675	['CHEMBL4972675', 'Z2952469564', 'N-(2,3-dimethylbutan-2-yl)-2-{4-oxo-1-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}acetamide', 'CHEMBL4972675', 'N-(2,3-dimethylbutan-2-yl)-2-{4-oxo-1-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}acetamide', None]	340.189926	2.07947	both	enamdisc	pluskal_enamine_5008_D7_id
HNKBTJQMRZEQNR-UHFFFAOYSA-N	HNKBTJQMRZEQNR	Cc1c(S(C)(=O)=O)cc(C(=O)NC2CCOC2)cc1	Cc1c(S(C)(=O)=O)cc(C(=O)NC2CCOC2)cc1	AKOS033382458	['AKOS033382458', 'Z1500226700', '3-methanesulfonyl-4-methyl-N-(oxolan-3-yl)benzamide', 'AKOS033382458', '3-methanesulfonyl-4-methyl-N-(oxolan-3-yl)benzamide', None]	283.087829	0.6997899999999997	both	enamdisc	pluskal_enamine_5008_D7_id
ASVIKXLRNZUQDP-UHFFFAOYSA-N	ASVIKXLRNZUQDP	COCCn1cc(C(=O)N2CCCC2CN2CCCC2)c2ccccc21	COCCn1cc(C(=O)N2CCCC2CN2CCCC2)c2ccccc21	AKOS034657730	['AKOS034657730', 'Z890200236', '[1-(2-Methoxyethyl)indol-3-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone', '1-(2-methoxyethyl)-3-{2-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl}-1H-indole', 'AKOS034657730', '1-(2-methoxyethyl)-3-{2-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl}-1H-indole', None]	355.225977	2.50497	positive	enamdisc	pluskal_enamine_5008_D7_id
VYOGVTRQAYQTJI-UHFFFAOYSA-N	VYOGVTRQAYQTJI	Cc1cc2c(cc1)oc(N1CCC(C(=O)N3CCOCC3)CC1)n2	Cc1cc2c(cc1)oc(N1CCC(C(=O)N3CCOCC3)CC1)n2	Z1207786900	['Z1207786900', '5-methyl-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1,3-benzoxazole', 'Z1207786900', '5-methyl-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1,3-benzoxazole', None]	329.173942	1.34768	positive	enamdisc	pluskal_enamine_5008_D7_id
JFZSZGUEOSGNQS-UHFFFAOYSA-N	JFZSZGUEOSGNQS	CN(c1ccccc1)C1CCN(C(=O)C2CCNC(=O)C2)CC1	CN(c1ccccc1)C1CCN(C(=O)C2CCNC(=O)C2)CC1	AKOS033326592	['AKOS033326592', 'Z1419566139', '4-{4-[methyl(phenyl)amino]piperidine-1-carbonyl}piperidin-2-one', 'AKOS033326592', '4-{4-[methyl(phenyl)amino]piperidine-1-carbonyl}piperidin-2-one', None]	315.194677	1.2593899999999998	positive	enamdisc	pluskal_enamine_5008_D7_id
NOQPYYDNUCFZJO-UHFFFAOYSA-N	NOQPYYDNUCFZJO	CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1	CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1	Z649156292	['Z649156292', 'N-[(4-hydroxyphenyl)methyl]-N-methyl-3-phenyl-3-(phenylformamido)propanamide', 'Z649156292', 'N-[(4-hydroxyphenyl)methyl]-N-methyl-3-phenyl-3-(phenylformamido)propanamide', None]	388.178693	3.2854600000000023	both	enamdisc	pluskal_enamine_5008_D7_id
LURKBUVVYXDZBC-UHFFFAOYSA-N	LURKBUVVYXDZBC	CC1CN(S(=O)(=O)c2cn(C)cn2)CCCO1	CC1CN(S(=O)(=O)c2cn(C)cn2)CCCO1	Z1084451184	['Z1084451184', '2-methyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-oxazepane', 'Z1084451184', '2-methyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-oxazepane', None]	259.099062	0.1115899999999998	positive	enamdisc	pluskal_enamine_5008_D7_id
XDIWUQBVCGTQOC-UHFFFAOYSA-N	XDIWUQBVCGTQOC	CC(C)(C)C(NC(=O)c1c2cn[nH]c2ncc1)C(F)(F)F	CC(C)(C)C(NC(=O)c1c2cn[nH]c2ncc1)C(F)(F)F	Z3290588471	['Z3290588471', 'N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', 'Z3290588471', 'N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', None]	300.119796	2.18157	both	enamdisc	pluskal_enamine_5008_D7_id
HPKVGWIPVJPRKJ-NXEZZACHSA-N	HPKVGWIPVJPRKJ	CC1CC=CCC1C(=O)NS(=O)(=O)c1ccnn1C	C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C	CHEMBL4892384	['CHEMBL4892384', 'Z2046462446', '(1R,6R)-6-methyl-N-[(1-methyl-1H-pyrazol-5-yl)sulfonyl]cyclohex-3-ene-1-carboxamide', 'CHEMBL4892384', '(1R,6R)-6-methyl-N-[(1-methyl-1H-pyrazol-5-yl)sulfonyl]cyclohex-3-ene-1-carboxamide', None]	283.099062	0.7192899999999998	negative	enamdisc	pluskal_enamine_5008_D8_id
MVJXPLGVQGHDIC-UHFFFAOYSA-N	MVJXPLGVQGHDIC	CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1	CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1	AKOS033016238	['AKOS033016238', 'Z1067282146', '3-oxo-N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide', 'AKOS033016238', '3-oxo-N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide', None]	300.12224	0.7688599999999995	both	enamdisc	pluskal_enamine_5008_D8_id
ZYTSVQKSQVPAIN-UHFFFAOYSA-N	ZYTSVQKSQVPAIN	Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12	Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12	AKOS033855590	"['AKOS033855590', 'Z2295183981', ""1-{8-methylimidazo[1,2-a]pyridin-6-yl}-3-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclopentan]-7-yl}urea"", 'AKOS033855590', ""1-{8-methylimidazo[1,2-a]pyridin-6-yl}-3-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclopentan]-7-yl}urea"", None]"	340.189926	2.46239	both	enamdisc	pluskal_enamine_5008_D8_id
YSKQLDRULXSVTC-UHFFFAOYSA-N	YSKQLDRULXSVTC	CCOC1CN(S(=O)(=O)c2c(C)cnn2C)C1	CCOC1CN(S(=O)(=O)c2c(C)cnn2C)C1	Z2218963011	['Z2218963011', '5-[(3-ethoxyazetidin-1-yl)sulfonyl]-1,4-dimethyl-1H-pyrazole', 'Z2218963011', '5-[(3-ethoxyazetidin-1-yl)sulfonyl]-1,4-dimethyl-1H-pyrazole', None]	259.099062	-0.0247999999999997	positive	enamdisc	pluskal_enamine_5008_D8_id
RLTYRNJJCZNUIC-UHFFFAOYSA-N	RLTYRNJJCZNUIC	CC(=O)N1CCc2c1ccc(C(=O)N(C)Cc1nccn1Cc1ccccc1)c2	CC(=O)N1CCc2c1ccc(C(=O)N(C)Cc1nccn1Cc1ccccc1)c2	Z1275007665	['Z1275007665', '1-acetyl-N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-indole-5-carboxamide', 'Z1275007665', '1-acetyl-N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-indole-5-carboxamide', None]	388.189926	2.5131500000000004	positive	enamdisc	pluskal_enamine_5008_D8_id
QZXXGGXZMUWSDT-PBWFPOADSA-N	QZXXGGXZMUWSDT	CC1CN(C(=O)NC(C)c2ncc(-c3ccccc3)o2)CC(C)O1	CC(NC(=O)N1C[C@@H](C)O[C@@H](C)C1)c1ncc(-c2ccccc2)o1	Z1607747349	['Z1607747349', '(2R,6S)-2,6-dimethyl-N-[1-(5-phenyl-1,3-oxazol-2-yl)ethyl]morpholine-4-carboxamide', 'Z1607747349', '(2R,6S)-2,6-dimethyl-N-[1-(5-phenyl-1,3-oxazol-2-yl)ethyl]morpholine-4-carboxamide', None]	329.173942	2.7866700000000018	positive	enamdisc	pluskal_enamine_5008_D8_id
MWWDYIJUCIIJRO-UHFFFAOYSA-N	MWWDYIJUCIIJRO	CC(C)Cc1cc(N2CCC(O)(c3nccn3C)CC2)ncn1	CC(C)Cc1cc(N2CCC(O)(c3nccn3C)CC2)ncn1	Z3077807492	['Z3077807492', '4-(1-methyl-1H-imidazol-2-yl)-1-[6-(2-methylpropyl)pyrimidin-4-yl]piperidin-4-ol', 'Z3077807492', '4-(1-methyl-1H-imidazol-2-yl)-1-[6-(2-methylpropyl)pyrimidin-4-yl]piperidin-4-ol', None]	315.20591	1.40657	positive	enamdisc	pluskal_enamine_5008_D8_id
ZHWMYFIGCRZNCI-UHFFFAOYSA-N	ZHWMYFIGCRZNCI	CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1	CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1	AKOS033161514	['AKOS033161514', 'Z1203075578', '4-(methanesulfonylmethyl)-N-[3-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', 'AKOS033161514', '4-(methanesulfonylmethyl)-N-[3-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', None]	356.094311	1.39855	both	enamdisc	pluskal_enamine_5008_D8_id
KSNWDOJSCHNFCJ-UHFFFAOYSA-N	KSNWDOJSCHNFCJ	O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1	O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1	2-{1-[2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carbonyl]piperidin-3-yl}acetic acid	['2-{1-[2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carbonyl]piperidin-3-yl}acetic acid']	356.134777	3.140570000000002	both	enamdisc	pluskal_enamine_5008_D9_id
HZACEUPKSHSXJT-WKEGUHRASA-N	HZACEUPKSHSXJT	CC(O)C(NS(=O)(=O)c1cc2c(cc1)ncs2)C(=O)O	C[C@H](O)[C@H](NS(=O)(=O)c1cc2c(cc1)ncs2)C(=O)O	Z2351350333	['Z2351350333', '(2S,3S)-2-(1,3-benzothiazole-6-sulfonamido)-3-hydroxybutanoic acid', 'Z2351350333', '(2S,3S)-2-(1,3-benzothiazole-6-sulfonamido)-3-hydroxybutanoic acid', None]	316.018763	-0.1278300000000001	negative	enamdisc	pluskal_enamine_5008_D9_id
JFZSEWAFEQOPLP-UHFFFAOYSA-N	JFZSEWAFEQOPLP	CCC(CC(=O)N1CCC(O)(c2n[nH]nn2)CC1)c1ccccc1	CCC(CC(=O)N1CCC(O)(c2n[nH]nn2)CC1)c1ccccc1	Z1981864965	['Z1981864965', '1-[4-hydroxy-4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]-3-phenylpentan-1-one', 'Z1981864965', '1-[4-hydroxy-4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]-3-phenylpentan-1-one', None]	329.185175	1.4841799999999996	both	enamdisc	pluskal_enamine_5008_D9_id
UWPNTLQMSACCMI-UHFFFAOYSA-N	UWPNTLQMSACCMI	CC(Oc1ccccc1)C(=O)Nc1nccnc1C1CC1	CC(Oc1ccccc1)C(=O)Nc1nccnc1C1CC1	Z3001976579	['Z3001976579' 'N-(3-cyclopropylpyrazin-2-yl)-2-phenoxypropanamide']	283.132077	1.86227	positive	enamdisc	pluskal_enamine_5008_D9_id
CCMVQBVRSLJGSA-UHFFFAOYSA-N	CCMVQBVRSLJGSA	COc1cc(OC)cc(-c2nnc3CCCCn32)c1	COc1cc(OC)cc(-c2nnc3CCCCn32)c1	Z273627546	['Z273627546', '3-(3,5-Dimethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine', '3-(3,5-dimethoxyphenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine', 'Z273627546', '3-(3,5-dimethoxyphenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine', None]	259.132077	0.9390499999999996	positive	enamdisc	pluskal_enamine_5008_D9_id
SDINIJKPSCTCOX-UHFFFAOYSA-N	SDINIJKPSCTCOX	O=C(CCc1nc(-c2ccco2)no1)N1CCC(CCN2CCOCC2)CC1	O=C(CCc1nc(-c2ccco2)no1)N1CCC(CCN2CCOCC2)CC1	AKOS034725517	['AKOS034725517', 'Z953549252', '3-[3-(Furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one', '3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one', 'AKOS034725517', '3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one', None]	388.211055	1.78837	positive	enamdisc	pluskal_enamine_5008_D9_id
NIKOFLCGDDTIRA-UHFFFAOYSA-N	NIKOFLCGDDTIRA	Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1	Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1	AKOS032999548	['AKOS032999548', 'Z1037368828', 'N-(4-fluoro-2-methylphenyl)-6-(pyrrolidin-1-yl)pyridazine-3-carboxamide', 'AKOS032999548', 'N-(4-fluoro-2-methylphenyl)-6-(pyrrolidin-1-yl)pyridazine-3-carboxamide', None]	300.138639	1.90598	positive	enamdisc	pluskal_enamine_5008_D9_id
VZOKNETZUOQXME-UHFFFAOYSA-N	VZOKNETZUOQXME	O=C(NCc1cn(Cc2ccccc2)nc1)N1CCOCC2(CC2)C1	O=C(NCc1cn(Cc2ccccc2)nc1)N1CCOCC2(CC2)C1	N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-oxa-8-azaspiro[2.6]nonane-8-carboxamide	['N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-oxa-8-azaspiro[2.6]nonane-8-carboxamide']	340.189926	2.14398	positive	enamdisc	pluskal_enamine_5008_D9_id
UQDZOKJXRIPNDF-UHFFFAOYSA-N	UQDZOKJXRIPNDF	CNC(=O)c1cc2c(ccc(NC(=O)C3CCN(C4CC4)CC3)c2)[nH]1	CNC(=O)c1cc2c(ccc(NC(=O)C3CCN(C4CC4)CC3)c2)[nH]1	AKOS033682713	['AKOS033682713', 'Z1944146782', '5-(1-cyclopropylpiperidine-4-amido)-N-methyl-1H-indole-2-carboxamide', 'AKOS033682713', '5-(1-cyclopropylpiperidine-4-amido)-N-methyl-1H-indole-2-carboxamide', None]	340.189926	1.476659999999999	both	enamdisc	pluskal_enamine_5008_D10_id
ZZLUEALGJWRDEM-UHFFFAOYSA-N	ZZLUEALGJWRDEM	CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2	CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2	Z3415475954	['Z3415475954', '1-[8-(2-aminopyrimidin-4-yl)-6-methyl-2,6-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-(morpholin-4-yl)propan-1-one', 'Z3415475954', '1-[8-(2-aminopyrimidin-4-yl)-6-methyl-2,6-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-(morpholin-4-yl)propan-1-one', None]	388.258674	-0.1605199999999971	positive	enamdisc	pluskal_enamine_5008_D10_id
PAMBNLWUTXXTAK-UHFFFAOYSA-N	PAMBNLWUTXXTAK	Cc1nn2CCN(C(=O)NCc3ccc(C(C)(C)O)cc3)Cc2n1	Cc1nn2CCN(C(=O)NCc3ccc(C(C)(C)O)cc3)Cc2n1	Z1735266545	['Z1735266545', 'N-{[4-(2-hydroxypropan-2-yl)phenyl]methyl}-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxamide', 'Z1735266545', 'N-{[4-(2-hydroxypropan-2-yl)phenyl]methyl}-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxamide', None]	329.185175	1.32048	both	enamdisc	pluskal_enamine_5008_D10_id
NEBMUCDNVIHDAT-LSDHHAIUSA-N	NEBMUCDNVIHDAT	Cc1c(NC(=O)NC2c3ccccc3CC2O)ccnc1	Cc1c(NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)ccnc1	AKOS034797661	['AKOS034797661', 'Z1560537287', '3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-methylpyridin-4-yl)urea', 'AKOS034797661', '3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-methylpyridin-4-yl)urea', None]	283.132077	1.62508	both	enamdisc	pluskal_enamine_5008_D10_id
HTHBXLBFKDNRAZ-UHFFFAOYSA-N	HTHBXLBFKDNRAZ	O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1	O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1	Z2952902369	['Z2952902369', 'N-[4-(3-oxo-2,3-dihydro-1H-pyrazol-1-yl)phenyl]azepane-1-carboxamide', 'Z2952902369', 'N-[4-(3-oxo-2,3-dihydro-1H-pyrazol-1-yl)phenyl]azepane-1-carboxamide', None]	300.158626	2.902770000000001	positive	enamdisc	pluskal_enamine_5008_D10_id
PHMMIHSBYUPSTN-UHFFFAOYSA-N	PHMMIHSBYUPSTN	O=C1CNC(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1	O=C1CNC(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1	AKOS034167453	['AKOS034167453', 'Z317183604', '3-[2-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]imidazolidine-2,4-dione', '3-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)imidazolidine-2,4-dione', 'AKOS034167453', '3-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)imidazolidine-2,4-dione', None]	356.146011	0.9438800000000004	positive	enamdisc	pluskal_enamine_5008_D10_id
YUNSIVWFDNIPHE-RISCZKNCSA-N	YUNSIVWFDNIPHE	c1cc(-c2noc(C34CCCCC3NCC4)n2)co1	c1cc(-c2noc([C@]34CCCC[C@H]3NCC4)n2)co1	rac-(3aR,7aS)-3a-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-octahydro-1H-indole	['rac-(3aR,7aS)-3a-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-octahydro-1H-indole']	259.132077	2.06857	positive	enamdisc	pluskal_enamine_5008_D10_id
WDLBLRZNOXSVFK-UHFFFAOYSA-N	WDLBLRZNOXSVFK	COc1c(Cl)cc(S(=O)(=O)NCCc2conc2)cc1	COc1c(Cl)cc(S(=O)(=O)NCCc2conc2)cc1	Z3009205733	['Z3009205733', '3-chloro-4-methoxy-N-[2-(1,2-oxazol-4-yl)ethyl]benzenesulfonamide', '3-chloro-4-methoxy-N-[2-(1,2-oxazol-4-yl)ethyl]benzene-1-sulfonamide', 'Z3009205733', '3-chloro-4-methoxy-N-[2-(1,2-oxazol-4-yl)ethyl]benzene-1-sulfonamide', None]	316.028456	1.23247	negative	enamdisc	pluskal_enamine_5008_D10_id
XEGYIQJHZWMCDJ-UHFFFAOYSA-N	XEGYIQJHZWMCDJ	O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12	O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12	Z1538775732	['Z1538775732', 'N-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide', 'Z1538775732', 'N-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide', None]	356.164854	1.79387	positive	enamdisc	pluskal_enamine_5008_D11_id
RDIOWACXXLVHCG-UHFFFAOYSA-N	RDIOWACXXLVHCG	COc1cccc(CN(C)C(=O)c2c(C)cn[nH]2)c1	COc1cccc(CN(C)C(=O)c2c(C)cn[nH]2)c1	AKOS033722043	['AKOS033722043', 'Z1996042234', 'N-[(3-methoxyphenyl)methyl]-N,4-dimethyl-1H-pyrazole-5-carboxamide', 'N-[(3-methoxyphenyl)methyl]-N,4-dimethyl-1H-pyrazole-3-carboxamide', 'AKOS033722043', 'N-[(3-methoxyphenyl)methyl]-N,4-dimethyl-1H-pyrazole-3-carboxamide', None]	259.132077	1.37238	positive	enamdisc	pluskal_enamine_5008_D11_id
LIHGTVLLSHSKKR-UHFFFAOYSA-N	LIHGTVLLSHSKKR	CN1CCN(C)C(CNS(=O)(=O)c2ccccc2)C1	CN1CCN(C)C(CNS(=O)(=O)c2ccccc2)C1	AKOS013249773	"['AKOS013249773' 'Z1176865075'
 'N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide']"	283.135448	0.1026900000000008	positive	enamdisc	pluskal_enamine_5008_D11_id
OXJWRQZIZJMWAH-UHFFFAOYSA-N	OXJWRQZIZJMWAH	CC1N=C(c2cccs2)c2c(NC1=O)sc1c2CCCC1	CC1N=C(c2cccs2)c2c(NC1=O)sc1c2CCCC1	12-methyl-14-(thiophen-2-yl)-8-thia-10,13-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2(7),13-trien-11-one	['12-methyl-14-(thiophen-2-yl)-8-thia-10,13-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2(7),13-trien-11-one']	316.070405	3.2669500000000014	positive	enamdisc	pluskal_enamine_5008_D11_id
IGBIBOSMTBUKGX-GOEBONIOSA-N	IGBIBOSMTBUKGX	Cc1c(C2OCCC2NC(=O)c2cc(N(C)C)ncc2)cnn1C	Cc1c([C@H]2OCC[C@@H]2NC(=O)c2cc(N(C)C)ncc2)cnn1C	Z1753315257	['Z1753315257', 'N-[(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)oxolan-3-yl]-2-(dimethylamino)pyridine-4-carboxamide', 'Z1753315257', 'N-[(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)oxolan-3-yl]-2-(dimethylamino)pyridine-4-carboxamide', None]	329.185175	0.9047799999999993	both	enamdisc	pluskal_enamine_5008_D11_id
RBLQGIVQMPKUIO-UHFFFAOYSA-N	RBLQGIVQMPKUIO	Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F	Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F	Z2018075771	['Z2018075771', '3-{1-[(2-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}-1-[3-hydroxy-1-(thiophen-2-yl)propyl]urea', 'Z2018075771', '3-{1-[(2-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}-1-[3-hydroxy-1-(thiophen-2-yl)propyl]urea', None]	389.132174	2.5358800000000006	both	enamdisc	pluskal_enamine_5008_D11_id
ZVXHDWVGCXAMJS-UHFFFAOYSA-N	ZVXHDWVGCXAMJS	CCc1cc(N2CCC(NC(=O)c3nn4CCCc4c3)CC2)ncn1	CCc1cc(N2CCC(NC(=O)c3nn4CCCc4c3)CC2)ncn1	AKOS033839734	['AKOS033839734', 'Z2270037408', 'N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxamide', 'AKOS033839734', 'N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxamide', None]	340.201159	1.0357599999999996	positive	enamdisc	pluskal_enamine_5008_D11_id
OJKXRPVAKQVUMC-UHFFFAOYSA-N	OJKXRPVAKQVUMC	COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1	COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1	Z1609612719	['Z1609612719', '3-[4-(1H-imidazol-1-yl)piperidine-1-carbonyl]-2-methoxy-6-methylpyridine', 'Z1609612719', '3-[4-(1H-imidazol-1-yl)piperidine-1-carbonyl]-2-methoxy-6-methylpyridine', None]	300.158626	1.50059	positive	enamdisc	pluskal_enamine_5008_D11_id
AAJCAOZPYSHLNJ-UHFFFAOYSA-N	AAJCAOZPYSHLNJ	COc1ccc(-n2nnc(C(=O)NCc3cc(-n4ccnc4)ncc3)c2C)cc1	COc1ccc(-n2nnc(C(=O)NCc3cc(-n4ccnc4)ncc3)c2C)cc1	AKOS034656891	['AKOS034656891', 'Z887143592', 'N-[(2-imidazol-1-ylpyridin-4-yl)methyl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide', 'AKOS034656891', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide', None]	389.160023	1.088459999999999	both	enamdisc	pluskal_enamine_5008_D12_id
IRNZOQZUEIQSBL-UHFFFAOYSA-N	IRNZOQZUEIQSBL	O=C(NCc1ccncc1)N1CCC(c2nc3c(CCCC3)s2)CC1	O=C(NCc1ccncc1)N1CCC(c2nc3c(CCCC3)s2)CC1	Z2380896206	['Z2380896206', 'N-[(pyridin-4-yl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide', 'Z2380896206', 'N-[(pyridin-4-yl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide', None]	356.167082	3.2872600000000025	both	enamdisc	pluskal_enamine_5008_D12_id
JQMIKTVDSCQJQT-UHFFFAOYSA-N	JQMIKTVDSCQJQT	Cc1nc(Cn2cc(CN(C)c3ccccc3)nn2)co1	Cc1nc(Cn2cc(CN(C)c3ccccc3)nn2)co1	Z2846244673	['Z2846244673', 'N-methyl-N-({1-[(2-methyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)aniline', 'Z2846244673', 'N-methyl-N-({1-[(2-methyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)aniline', None]	283.14331	1.7144799999999998	positive	enamdisc	pluskal_enamine_5008_D12_id
GOLKSPRZQYSKJT-UHFFFAOYSA-N	GOLKSPRZQYSKJT	O=C(CN1CCN(C(=O)C2CCCC(F)(F)C2)CC1)NC1CC1	O=C(CN1CCN(C(=O)C2CCCC(F)(F)C2)CC1)NC1CC1	Z2002429908	"['Z2002429908'
 'N-cyclopropyl-2-[4-(3,3-difluorocyclohexanecarbonyl)piperazin-1-yl]acetamide']"	329.191483	1.2347	positive	enamdisc	pluskal_enamine_5008_D12_id
NXDIFVSSCBGBLA-UHFFFAOYSA-N	NXDIFVSSCBGBLA	CC(C)CC1COCCN1C(=O)Nc1c(Br)cncc1	CC(C)CC1COCCN1C(=O)Nc1c(Br)cncc1	Z1567448101	['Z1567448101', 'N-(3-bromopyridin-4-yl)-3-(2-methylpropyl)morpholine-4-carboxamide', 'Z1567448101', 'N-(3-bromopyridin-4-yl)-3-(2-methylpropyl)morpholine-4-carboxamide', None]	341.073889	2.742290000000001	both	enamdisc	pluskal_enamine_5008_D12_id
TUOZOGICBZYBJG-UHFFFAOYSA-N	TUOZOGICBZYBJG	Cc1c(C#N)c(S(=O)(=O)N2CC3C4C=CC(O4)C3C2)ccc1	Cc1c(C#N)c(S(=O)(=O)N2CC3C4C=CC(O4)C3C2)ccc1	AKOS031998724	['AKOS031998724', 'Z2278984922', '2-methyl-6-{10-oxa-4-azatricyclo[5.2.1.0,2,6]dec-8-ene-4-sulfonyl}benzonitrile', 'AKOS031998724', '2-methyl-6-{10-oxa-4-azatricyclo[5.2.1.0,2,6]dec-8-ene-4-sulfonyl}benzonitrile', None]	316.088163	1.22317	positive	enamdisc	pluskal_enamine_5008_D12_id
HOHMLFYHNOBEIX-UHFFFAOYSA-N	HOHMLFYHNOBEIX	c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1	c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1	AKOS034087804	['AKOS034087804', 'Z2947479974', '3-[(3-Pyridin-3-yloxypyrrolidin-1-yl)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole', '3-{[1-({1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)pyrrolidin-3-yl]oxy}pyridine', 'AKOS034087804', '3-{[1-({1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)pyrrolidin-3-yl]oxy}pyridine', None]	300.158626	0.9041599999999996	positive	enamdisc	pluskal_enamine_5008_D12_id
XKHUQMFSHAGBBI-MWLCHTKSSA-N	XKHUQMFSHAGBBI	CC1NCCCC1NC(=O)c1cn2ccnc2nc1	C[C@H]1NCCC[C@H]1NC(=O)c1cn2ccnc2nc1	rac-N-[(2R,3R)-2-methylpiperidin-3-yl]imidazo[1,2-a]pyrimidine-6-carboxamide	['rac-N-[(2R,3R)-2-methylpiperidin-3-yl]imidazo[1,2-a]pyrimidine-6-carboxamide']	259.14331	0.3306799999999997	both	enamdisc	pluskal_enamine_5008_D12_id
ZKPRNXRVXJFEOC-UHFFFAOYSA-N	ZKPRNXRVXJFEOC	COCC(=O)N1CCN(S(=O)(=O)c2c(C)cnn2C)CC1	COCC(=O)N1CCN(S(=O)(=O)c2c(C)cnn2C)CC1	1-{4-[(1,4-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperazin-1-yl}-2-methoxyethan-1-one	['1-{4-[(1,4-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperazin-1-yl}-2-methoxyethan-1-one']	316.120526	-0.954899999999998	positive	enamdisc	pluskal_enamine_5008_D13_id
VDVBFROYJOICCK-UHFFFAOYSA-N	VDVBFROYJOICCK	CN(CC1(C)COC1)C(=O)Nc1c2sc(C(F)F)nc2ccc1	CN(CC1(C)COC1)C(=O)Nc1c2sc(C(F)F)nc2ccc1	1-[2-(difluoromethyl)-1,3-benzothiazol-7-yl]-3-methyl-3-[(3-methyloxetan-3-yl)methyl]urea	['1-[2-(difluoromethyl)-1,3-benzothiazol-7-yl]-3-methyl-3-[(3-methyloxetan-3-yl)methyl]urea']	341.100954	2.8703600000000007	both	enamdisc	pluskal_enamine_5008_D13_id
QCCHZDGSCKSVLT-UHFFFAOYSA-N	QCCHZDGSCKSVLT	CC(C)Cn1cc(NC(=O)c2c3ccccn3cn2)cn1	CC(C)Cn1cc(NC(=O)c2c3ccccn3cn2)cn1	Z2974983568	['Z2974983568', 'N-[1-(2-methylpropyl)-1H-pyrazol-4-yl]imidazo[1,5-a]pyridine-1-carboxamide', 'Z2974983568', 'N-[1-(2-methylpropyl)-1H-pyrazol-4-yl]imidazo[1,5-a]pyridine-1-carboxamide', None]	283.14331	1.7895699999999997	positive	enamdisc	pluskal_enamine_5008_D13_id
HHPVYGIOFSHNRB-UHFFFAOYSA-N	HHPVYGIOFSHNRB	Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1	Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1	AKOS034796851	['AKOS034796851', 'Z1507472915', 'N-(4-hydroxycyclohexyl)-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide', '5-(1-methyl-1H-pyrazol-4-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyridine-3-carboxamide', 'AKOS034796851', '5-(1-methyl-1H-pyrazol-4-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyridine-3-carboxamide', None]	300.158626	1.0806699999999996	both	enamdisc	pluskal_enamine_5008_D13_id
WGCOUNBRKYNYSV-UHFFFAOYSA-N	WGCOUNBRKYNYSV	Cc1nccc(C(=O)N2CCN3CCCCC3C2)n1	Cc1nccc(C(=O)N2CCN3CCCCC3C2)n1	AKOS034685836	['AKOS034685836', '2-methyl-4-{octahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl}pyrimidine', 'AKOS034685836', '2-methyl-4-{octahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl}pyrimidine', None]	260.163711	0.9859	positive	enamdisc	pluskal_enamine_5008_D13_id
CPQMXNKLQVESIQ-UHFFFAOYSA-N	CPQMXNKLQVESIQ	O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1	O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1	AKOS033351568	['AKOS033351568', 'Z1446736423', '7-fluoro-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxamide', 'AKOS033351568', '7-fluoro-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxamide', None]	389.21147	1.98527	positive	enamdisc	pluskal_enamine_5008_D13_id
WBNKYPGAGSKJDW-UHFFFAOYSA-N	WBNKYPGAGSKJDW	CCn1cnnc1C1CCCN(C(=O)c2cnc(N(C)C)cn2)C1	CCn1cnnc1C1CCCN(C(=O)c2cnc(N(C)C)cn2)C1	Z1575262117	['Z1575262117', '5-[3-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-N,N-dimethylpyrazin-2-amine', 'Z1575262117', '5-[3-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-N,N-dimethylpyrazin-2-amine', None]	329.196408	0.6837699999999995	positive	enamdisc	pluskal_enamine_5008_D13_id
MVQKNTDRYJLQFC-UHFFFAOYSA-N	MVQKNTDRYJLQFC	Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1	Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1	AKOS034508223	['AKOS034508223', 'Z647926638', '2-methyl-N-[1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide', '2-methyl-N-(1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}piperidin-4-yl)benzamide', 'AKOS034508223', '2-methyl-N-(1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}piperidin-4-yl)benzamide', None]	356.184841	1.5795999999999994	both	enamdisc	pluskal_enamine_5008_D13_id
AAXHLWMDTNCBRC-UHFFFAOYSA-N	AAXHLWMDTNCBRC	Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1	Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1	Z1510968458	['Z1510968458', '6-methyl-4-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]-1,4-oxazepane', 'Z1510968458', '6-methyl-4-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]-1,4-oxazepane', None]	316.124549	2.737580000000001	positive	enamdisc	pluskal_enamine_5008_D14_id
MIIMLQYYWIZMAI-UHFFFAOYSA-N	MIIMLQYYWIZMAI	COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1	COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1	AKOS033722047	['AKOS033722047', 'Z1996045423', '[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methyl-1H-pyrazol-5-yl)methanone', '1-(3-methoxyphenyl)-4-(4-methyl-1H-pyrazole-3-carbonyl)piperazine', 'AKOS033722047', '1-(3-methoxyphenyl)-4-(4-methyl-1H-pyrazole-3-carbonyl)piperazine', None]	300.158626	0.7366799999999998	both	enamdisc	pluskal_enamine_5008_D14_id
MIWCMMRTTJURGR-UHFFFAOYSA-N	MIWCMMRTTJURGR	Cc1cn(C2CCN(S(=O)(=O)c3c(F)cc(C)c(F)c3)C2)nc1	Cc1cn(C2CCN(S(=O)(=O)c3c(F)cc(C)c(F)c3)C2)nc1	Z2170341422	['Z2170341422', '1-[1-(2,5-difluoro-4-methylbenzenesulfonyl)pyrrolidin-3-yl]-4-methyl-1H-pyrazole', 'Z2170341422', '1-[1-(2,5-difluoro-4-methylbenzenesulfonyl)pyrrolidin-3-yl]-4-methyl-1H-pyrazole', None]	341.100954	2.19641	positive	enamdisc	pluskal_enamine_5008_D14_id
UZSASNBBLWMGHX-UHFFFAOYSA-N	UZSASNBBLWMGHX	O=C(CC1CCN(C(=O)NCc2ccccc2)CC1)N1CCCC1	O=C(CC1CCN(C(=O)NCc2ccccc2)CC1)N1CCCC1	Z445950860	['Z445950860', 'N-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide', 'N-benzyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperidine-1-carboxamide', 'Z445950860', 'N-benzyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperidine-1-carboxamide', None]	329.210327	2.565990000000001	positive	enamdisc	pluskal_enamine_5008_D14_id
UHDVFLYVXYRTQU-UHFFFAOYSA-N	UHDVFLYVXYRTQU	CCN(CCCC(=O)O)Cc1ccc(Cl)s1	CCN(CCCC(=O)O)Cc1ccc(Cl)s1	AKOS025436105	['AKOS025436105', 'Z1218108001', '4-{[(5-chlorothiophen-2-yl)methyl](ethyl)amino}butanoic acid', 'AKOS025436105', '4-{[(5-chlorothiophen-2-yl)methyl](ethyl)amino}butanoic acid', None]	261.059027	3.0334900000000014	positive	enamdisc	pluskal_enamine_5008_D14_id
LEGBGGMJOCOLBF-UHFFFAOYSA-N	LEGBGGMJOCOLBF	NCc1ccc(-c2noc(C3CCCN3S(=O)(=O)c3cccs3)n2)cc1	NCc1ccc(-c2noc(C3CCCN3S(=O)(=O)c3cccs3)n2)cc1	Z2442671813	['Z2442671813', '1-(4-{5-[1-(thiophene-2-sulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}phenyl)methanamine', 'Z2442671813', '1-(4-{5-[1-(thiophene-2-sulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}phenyl)methanamine', None]	390.082032	2.18515	positive	enamdisc	pluskal_enamine_5008_D14_id
QWQBIZPSOUNDOS-UHFFFAOYSA-N	QWQBIZPSOUNDOS	NC(=O)CCN(Cc1ccccc1)C(=O)c1cn(C2CCNCC2)nn1	NC(=O)CCN(Cc1ccccc1)C(=O)c1cn(C2CCNCC2)nn1	3-{N-benzyl-1-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]formamido}propanamide	['3-{N-benzyl-1-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]formamido}propanamide']	356.196074	0.6109799999999996	both	enamdisc	pluskal_enamine_5008_D14_id
CBSLXDZSKTUQHD-GASCZTMLSA-N	CBSLXDZSKTUQHD	Cc1ccc(-c2nc(CN3CC4CNCC4C3)co2)cc1	Cc1ccc(-c2nc(CN3C[C@H]4CNC[C@H]4C3)co2)cc1	Z1947774333	['Z1947774333', '4-{[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-2-(4-methylphenyl)-1,3-oxazole', 'Z1947774333', '4-{[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-2-(4-methylphenyl)-1,3-oxazole', None]	283.168462	1.81178	positive	enamdisc	pluskal_enamine_5008_D14_id
PRIRFERTSHZRJI-UHFFFAOYSA-N	PRIRFERTSHZRJI	CC(C(=O)Nc1c(F)c2c(cc1)CNCC2)c1ccccc1F	CC(C(=O)Nc1c(F)c2c(cc1)CNCC2)c1ccccc1F	Z2394571276	['Z2394571276', 'N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2-fluorophenyl)propanamide', 'Z2394571276', 'N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2-fluorophenyl)propanamide', None]	316.13872	2.8079600000000013	positive	enamdisc	pluskal_enamine_5008_D15_id
FETOUVOVTYCJDF-UHFFFAOYSA-N	FETOUVOVTYCJDF	O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2	O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2	6-fluoro-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid	['6-fluoro-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid']	390.104956	1.91155	negative	enamdisc	pluskal_enamine_5008_D15_id
NDXXEDMQZWAZPX-UHFFFAOYSA-N	NDXXEDMQZWAZPX	COc1c(C(=O)O)ccc(NC(=O)C2CC=CC2)c1	COc1c(C(=O)O)ccc(NC(=O)C2CC=CC2)c1	AKOS026787892	['AKOS026787892', 'Z1907964161', '4-(cyclopent-3-ene-1-amido)-2-methoxybenzoic acid', 'AKOS026787892', '4-(cyclopent-3-ene-1-amido)-2-methoxybenzoic acid', None]	261.100108	1.40037	both	enamdisc	pluskal_enamine_5008_D15_id
SDLYYVCULIICLQ-UHFFFAOYSA-N	SDLYYVCULIICLQ	Cc1noc(C2CCN(Cc3cn(C)nc3C3CCCC3)CC2)n1	Cc1noc(C2CCN(Cc3cn(C)nc3C3CCCC3)CC2)n1	Z2967928528	['Z2967928528', '1-[(3-cyclopentyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine', 'Z2967928528', '1-[(3-cyclopentyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine', None]	329.22156	2.9298800000000016	positive	enamdisc	pluskal_enamine_5008_D15_id
SVSFIWWTSKYYQY-UHFFFAOYSA-N	SVSFIWWTSKYYQY	Cn1c(=O)n(CC(=O)N2CCCC2c2cscc2)c2ccccc21	Cn1c(=O)n(CC(=O)N2CCCC2c2cscc2)c2ccccc21	Z422752702	['Z422752702', '1-methyl-3-{2-oxo-2-[2-(thiophen-3-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z422752702', '1-methyl-3-{2-oxo-2-[2-(thiophen-3-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	341.119798	3.181960000000002	positive	enamdisc	pluskal_enamine_5008_D15_id
JHMRLVTVBWSFLP-UHFFFAOYSA-N	JHMRLVTVBWSFLP	Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1	Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1	AKOS034479248	"['AKOS034479248' 'Z595500766'
 'N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]azepane-1-carboxamide']"	300.158626	2.6375800000000007	positive	enamdisc	pluskal_enamine_5008_D15_id
UJDBBPRWJBIRBY-UHFFFAOYSA-N	UJDBBPRWJBIRBY	CCc1cc(CC(=O)NC2CCCc3c2[nH]nc3)ccc1	CCc1cc(CC(=O)NC2CCCc3c2[nH]nc3)ccc1	Z1499030024	"['Z1499030024'
 '2-(3-ethylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-7-yl)acetamide']"	283.168462	2.48956	positive	enamdisc	pluskal_enamine_5008_D15_id
QQLXVAZMUGWQHN-UHFFFAOYSA-N	QQLXVAZMUGWQHN	O=C(CCC1CCOC1)N1CCOCC1c1noc(-c2ccccc2)n1	O=C(CCC1CCOC1)N1CCOCC1c1noc(-c2ccccc2)n1	CHEMBL4935992	['CHEMBL4935992', 'AKOS031190436', 'Z1626868779', '3-(oxolan-3-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]propan-1-one', 'CHEMBL4935992', '3-(oxolan-3-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]propan-1-one', None]	357.168856	2.01847	positive	enamdisc	pluskal_enamine_5008_D15_id
LWWBDMOSODTNCF-UHFFFAOYSA-N	LWWBDMOSODTNCF	Cc1noc(C2CCCN(C(=O)c3c[nH]nc3)C2)n1	Cc1noc(C2CCCN(C(=O)c3c[nH]nc3)C2)n1	Z806551948	['Z806551948', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(1H-pyrazole-4-carbonyl)piperidine', 'Z806551948', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(1H-pyrazole-4-carbonyl)piperidine', None]	261.122575	0.9567899999999998	positive	enamdisc	pluskal_enamine_5008_D16_id
ZDKWRGCMXBVTSK-UHFFFAOYSA-N	ZDKWRGCMXBVTSK	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cn(-c2ccccc2)nc1	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cn(-c2ccccc2)nc1	AKOS034596600	['AKOS034596600', 'Z806854602', 'N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-1-phenyl-1H-pyrazole-4-carboxamide', 'AKOS034596600', 'N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-1-phenyl-1H-pyrazole-4-carboxamide', None]	390.169191	2.1706700000000003	both	enamdisc	pluskal_enamine_5008_D16_id
ICDQYVVJILDRJL-JTQLQIEISA-N	ICDQYVVJILDRJL	N#Cc1ccc(S(=O)(=O)NCCC(O)C(=O)O)cc1	N#Cc1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1	(2S)-4-(4-cyanobenzenesulfonamido)-2-hydroxybutanoic acid	['(2S)-4-(4-cyanobenzenesulfonamido)-2-hydroxybutanoic acid']	284.046692	-0.4905400000000002	negative	enamdisc	pluskal_enamine_5008_D16_id
MMTMQRRILWBLHB-UHFFFAOYSA-N	MMTMQRRILWBLHB	O=C1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)N1	O=C1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)N1	Z1500186416	['Z1500186416', '5-{4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-2-one', 'Z1500186416', '5-{4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-2-one', None]	341.135111	1.19728	negative	enamdisc	pluskal_enamine_5008_D16_id
CPXLJKLFDCHUHB-UHFFFAOYSA-N	CPXLJKLFDCHUHB	OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1	OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1	Z2845096459	['Z2845096459', '2-{4-[(morpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}-2,3-dihydro-1H-inden-1-ol', 'Z2845096459', '2-{4-[(morpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}-2,3-dihydro-1H-inden-1-ol', None]	300.158626	0.7769699999999997	positive	enamdisc	pluskal_enamine_5008_D16_id
NYWUSMRFIGMDBX-UHFFFAOYSA-N	NYWUSMRFIGMDBX	CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1	CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1	Z1677456014	['Z1677456014', '6-methoxy-2-methyl-4-(2-propyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine', 'Z1677456014', '6-methoxy-2-methyl-4-(2-propyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine', None]	316.142307	1.64855	positive	enamdisc	pluskal_enamine_5008_D16_id
MYUOYPFGZRVGQO-UHFFFAOYSA-N	MYUOYPFGZRVGQO	Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1	Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1	CHEMBL186568	"['CHEMBL186568'
 'N-(2-chloro-6-methylphenyl)-2-[(4-methylpyridin-2-yl)amino]-1,3-thiazole-5-carboxamide'
 'SCHEMBL774786' 'BDBM13266' 'EN300-6748351' 'Z2216893683'
 'N-(2-chloro-6-methylphenyl)-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide'
 '302961-72-4']"	358.06551	3.498280000000001	both	enamdisc	pluskal_enamine_5008_D16_id
XTXBTTGIIXARNA-UHFFFAOYSA-N	XTXBTTGIIXARNA	CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1	CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1	Z739200266	['Z739200266', 'N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide', 'Z739200266', 'N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide', None]	330.119127	1.80878	both	enamdisc	pluskal_enamine_5008_D16_id
IXABAFMIOHFMND-UHFFFAOYSA-N	IXABAFMIOHFMND	CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1	CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1	AKOS033731027	['AKOS033731027', 'Z2011001114', '1-Cyclopentyl-1-methyl-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]urea', '3-cyclopentyl-3-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]urea', 'AKOS033731027', '3-cyclopentyl-3-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]urea', None]	300.158626	2.3858700000000006	positive	enamdisc	pluskal_enamine_5008_D17_id
CVYAGOMROWVXLV-UHFFFAOYSA-N	CVYAGOMROWVXLV	CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1	CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1	Z2912213365	['Z2912213365', '4-(2-propyl-1,3-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', 'Z2912213365', '4-(2-propyl-1,3-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', None]	330.121572	1.6610600000000004	both	enamdisc	pluskal_enamine_5008_D17_id
LQZHGTWXELLUMH-UHFFFAOYSA-N	LQZHGTWXELLUMH	O=C(O)CC1COCCN1C(=O)c1ncc(Cl)cc1	O=C(O)CC1COCCN1C(=O)c1ncc(Cl)cc1	AKOS018980728	"['AKOS018980728' 'Z1404667167'
 '2-[4-(5-Chloropyridine-2-carbonyl)morpholin-3-yl]acetic acid']"	284.056385	0.9959900000000004	both	enamdisc	pluskal_enamine_5008_D17_id
BHULVXYBWCFLNR-UHFFFAOYSA-N	BHULVXYBWCFLNR	COCCn1cc(NC(=O)C2NCCOc3ccccc32)cn1	COCCn1cc(NC(=O)C2NCCOc3ccccc32)cn1	Z3019945516	['Z3019945516', 'N-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide', 'Z3019945516', 'N-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide', None]	316.153541	0.2935700000000008	positive	enamdisc	pluskal_enamine_5008_D17_id
HQIDSGBRWUWMMI-UHFFFAOYSA-N	HQIDSGBRWUWMMI	O=C(c1c2nccc(-c3ccccc3)n2nc1)N1CCC(N2CCNC2=O)CC1	O=C(c1c2nccc(-c3ccccc3)n2nc1)N1CCC(N2CCNC2=O)CC1	Z730581690	['Z730581690', '1-(1-{7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazolidin-2-one', 'Z730581690', '1-(1-{7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazolidin-2-one', None]	390.180424	1.3771599999999995	positive	enamdisc	pluskal_enamine_5008_D17_id
VRCXUMAUBBYFRZ-UHFFFAOYSA-N	VRCXUMAUBBYFRZ	Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1	Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1	1-[(furan-2-yl)methyl]-4-[5-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-3-carbonyl]piperazine	['1-[(furan-2-yl)methyl]-4-[5-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-3-carbonyl]piperazine']	341.148789	1.1366599999999998	positive	enamdisc	pluskal_enamine_5008_D17_id
DXDMECPCEDMAAR-UHFFFAOYSA-N	DXDMECPCEDMAAR	Cc1c(C(=O)NCCCC(C)C)[nH]c(=O)c(C#N)c1	Cc1c(C(=O)NCCCC(C)C)[nH]c(=O)c(C#N)c1	CHEMBL5022613	['CHEMBL5022613', 'AKOS034019150', '5-cyano-3-methyl-N-(4-methylpentyl)-6-oxo-1,6-dihydropyridine-2-carboxamide', 'CHEMBL5022613', '5-cyano-3-methyl-N-(4-methylpentyl)-6-oxo-1,6-dihydropyridine-2-carboxamide', None]	261.147727	2.45676	both	enamdisc	pluskal_enamine_5008_D17_id
HZPXILMLQWHFCW-UHFFFAOYSA-N	HZPXILMLQWHFCW	O=C(NC1CCCC1)c1c(C(F)(F)F)n(-c2c(Cl)cccn2)nc1	O=C(NC1CCCC1)c1c(C(F)(F)F)n(-c2c(Cl)cccn2)nc1	Z1147688290	['Z1147688290', '1-(3-chloropyridin-2-yl)-N-cyclopentyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide', 'Z1147688290', '1-(3-chloropyridin-2-yl)-N-cyclopentyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide', None]	358.080823	3.312470000000001	positive	enamdisc	pluskal_enamine_5008_D17_id
GXNGTMBATCCGRI-UHFFFAOYSA-N	GXNGTMBATCCGRI	COc1c(Cl)ccc(C(=O)NCCc2nc(-c3cc(Cl)ccc3)no2)c1	COc1c(Cl)ccc(C(=O)NCCc2nc(-c3cc(Cl)ccc3)no2)c1	4-chloro-N-{2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-methoxybenzamide	['4-chloro-N-{2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-methoxybenzamide']	391.049047	3.072650000000001	both	enamdisc	pluskal_enamine_5008_D18_id
FBTDYJLKVJAOOW-UHFFFAOYSA-N	FBTDYJLKVJAOOW	CCCC(=O)N1CCCC(C(=O)Nc2c3cc[nH]c(=O)c3ccc2)C1	CCCC(=O)N1CCCC(C(=O)Nc2c3cc[nH]c(=O)c3ccc2)C1	Z2297750465	['Z2297750465', '1-butanoyl-N-(1-oxo-1,2-dihydroisoquinolin-5-yl)piperidine-3-carboxamide', 'Z2297750465', '1-butanoyl-N-(1-oxo-1,2-dihydroisoquinolin-5-yl)piperidine-3-carboxamide', None]	341.173942	2.59616	both	enamdisc	pluskal_enamine_5008_D18_id
XUKKOBPKUFQVLC-UHFFFAOYSA-N	XUKKOBPKUFQVLC	Cc1nsc(NC(=O)N2CCC(c3cn(C)nc3)CC2)c1C#N	Cc1nsc(NC(=O)N2CCC(c3cn(C)nc3)CC2)c1C#N	AKOS033863464	['AKOS033863464', 'N-(4-cyano-3-methyl-1,2-thiazol-5-yl)-4-(1-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide', 'AKOS033863464', 'N-(4-cyano-3-methyl-1,2-thiazol-5-yl)-4-(1-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide', None]	330.12628	1.92346	both	enamdisc	pluskal_enamine_5008_D18_id
XGWKQWHUNUIZTO-NEPJUHHUSA-N	XGWKQWHUNUIZTO	Cc1cc(NCC2CCC(c3ncn[nH]3)O2)nc(C2CC2)n1	Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1	Z2761925208	['Z2761925208', '2-cyclopropyl-6-methyl-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}pyrimidin-4-amine', 'Z2761925208', '2-cyclopropyl-6-methyl-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}pyrimidin-4-amine', None]	300.169859	1.5679799999999997	both	enamdisc	pluskal_enamine_5008_D18_id
NTZWYKVNKIRRHH-UHFFFAOYSA-N	NTZWYKVNKIRRHH	CC1CC1C(=O)Nc1n[nH]c2c1ccc(C(F)(F)F)n2	CC1CC1C(=O)Nc1n[nH]c2c1ccc(C(F)(F)F)n2	CHEMBL4958300	['CHEMBL4958300', '2-methyl-N-[6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]cyclopropane-1-carboxamide', 'CHEMBL4958300', '2-methyl-N-[6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]cyclopropane-1-carboxamide', None]	284.088496	1.70746	both	enamdisc	pluskal_enamine_5008_D18_id
PFLAWHXYPRXBBZ-UHFFFAOYSA-N	PFLAWHXYPRXBBZ	COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1	COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1	Z1021599106	['Z1021599106', 'methyl 5-({11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-4-yl}methyl)furan-3-carboxylate', 'Z1021599106', 'methyl 5-({11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-4-yl}methyl)furan-3-carboxylate', None]	358.098728	3.2633300000000016	positive	enamdisc	pluskal_enamine_5008_D18_id
ODFNCOSUUVNCIV-UHFFFAOYSA-N	ODFNCOSUUVNCIV	COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C	COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C	N-(3-methoxy-2,2-dimethylcyclobutyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	['N-(3-methoxy-2,2-dimethylcyclobutyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine']	261.15896	0.7796699999999994	positive	enamdisc	pluskal_enamine_5008_D18_id
YXYWNEHVZQJIAY-UHFFFAOYSA-N	YXYWNEHVZQJIAY	CC(=O)NC(C)(C)c1noc(C2NCCOc3ccccc32)n1	CC(=O)NC(C)(C)c1noc(C2NCCOc3ccccc32)n1	Z2983319903	['Z2983319903', 'N-{2-[5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl}acetamide', 'Z2983319903', 'N-{2-[5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl}acetamide', None]	316.153541	0.8856599999999992	positive	enamdisc	pluskal_enamine_5008_D18_id
ZGDQNFLWYSOQBT-MAUKXSAKSA-N	ZGDQNFLWYSOQBT	CCC1(C)CN(C(=O)NCC2CC(=O)N(CCOC)C2c2c(C)n(C)nc2)C1	CCC1(C)CN(C(=O)NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2c(C)n(C)nc2)C1	N-{[(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-3-ethyl-3-methylazetidine-1-carboxamide	['N-{[(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-3-ethyl-3-methylazetidine-1-carboxamide']	391.25834	1.5966000000000005	both	enamdisc	pluskal_enamine_5008_D19_id
NEIQVIGPTSKYNT-UHFFFAOYSA-N	NEIQVIGPTSKYNT	CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1	CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1	AKOS033979431	['AKOS033979431', 'Z268358324', '3-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one', '1-(1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'AKOS033979431', '1-(1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	341.185175	3.0351500000000016	positive	enamdisc	pluskal_enamine_5008_D19_id
IIJGUXVDUDUWBQ-UHFFFAOYSA-N	IIJGUXVDUDUWBQ	CCOC1CCCN(c2c(Cl)cc(C(=O)O)cn2)C1	CCOC1CCCN(c2c(Cl)cc(C(=O)O)cn2)C1	AKOS005994641	"['AKOS005994641' 'Z827201728'
 '5-chloro-6-(3-ethoxypiperidin-1-yl)pyridine-3-carboxylic acid']"	284.09277	2.0031800000000004	both	enamdisc	pluskal_enamine_5008_D19_id
JMCNBCCLLKDBRC-UHFFFAOYSA-N	JMCNBCCLLKDBRC	O=C(c1c2ncccn2nc1)N1CCC(Oc2c(F)cc(F)cc2)CC1	O=C(c1c2ncccn2nc1)N1CCC(Oc2c(F)cc(F)cc2)CC1	AKOS034417849	['AKOS034417849', 'Z511196892', '[4-(2,4-Difluorophenoxy)piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone', '4-(2,4-difluorophenoxy)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine', 'AKOS034417849', '4-(2,4-difluorophenoxy)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine', None]	358.124132	1.95977	positive	enamdisc	pluskal_enamine_5008_D19_id
LVZKGHHJUJJYSJ-UHFFFAOYSA-N	LVZKGHHJUJJYSJ	Cc1cc2c(cc1)n(C)c(CNC(=O)NCC1CCCC1)n2	Cc1cc2c(cc1)n(C)c(CNC(=O)NCC1CCCC1)n2	Z1708404871	['Z1708404871', '1-(cyclopentylmethyl)-3-[(1,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]urea', 'Z1708404871', '1-(cyclopentylmethyl)-3-[(1,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]urea', None]	300.195011	2.33328	both	enamdisc	pluskal_enamine_5008_D19_id
BCKJKFUAAIHBED-UHFFFAOYSA-N	BCKJKFUAAIHBED	CCC(NC(=O)Cc1cncnc1)C1CCCCC1	CCC(NC(=O)Cc1cncnc1)C1CCCCC1	N-(1-cyclohexylpropyl)-2-(pyrimidin-5-yl)acetamide	['N-(1-cyclohexylpropyl)-2-(pyrimidin-5-yl)acetamide']	261.184112	2.43949	both	enamdisc	pluskal_enamine_5008_D19_id
IJGWSOLHDOVFMS-UHFFFAOYSA-N	IJGWSOLHDOVFMS	Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1	Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1	Z1173523741	['Z1173523741', 'N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-2-(3-methylphenoxy)acetamide', 'Z1173523741', 'N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-2-(3-methylphenoxy)acetamide', None]	330.140199	2.9934900000000013	positive	enamdisc	pluskal_enamine_5008_D19_id
ADDJFJAUEAOGJY-UHFFFAOYSA-N	ADDJFJAUEAOGJY	CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1	CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1	Z3408958828	['Z3408958828', '1-methyl-N-[2-(pentan-3-yl)oxan-4-yl]-1H-1,2,3-triazole-4-sulfonamide', 'Z3408958828', '1-methyl-N-[2-(pentan-3-yl)oxan-4-yl]-1H-1,2,3-triazole-4-sulfonamide', None]	316.156912	0.9691899999999996	both	enamdisc	pluskal_enamine_5008_D19_id
XTFAFYSXDMFUBN-UHFFFAOYSA-N	XTFAFYSXDMFUBN	O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1	O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1	Z954405592	['Z954405592', 'N-({hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl}methyl)-2-[2-(pyridin-2-yl)-1,3-thiazol-4-yl]acetamide', 'Z954405592', 'N-({hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl}methyl)-2-[2-(pyridin-2-yl)-1,3-thiazol-4-yl]acetamide', None]	358.146347	1.2922699999999994	positive	enamdisc	pluskal_enamine_5008_D20_id
BOCXKMYOEHRTFG-UHFFFAOYSA-N	BOCXKMYOEHRTFG	CCCOc1c(OCC)cc(C(=O)Nc2cc(NS(C)(=O)=O)ccc2)cc1	CCCOc1c(OCC)cc(C(=O)Nc2cc(NS(C)(=O)=O)ccc2)cc1	Z318395952	['Z318395952', '3-ethoxy-N-(3-methanesulfonamidophenyl)-4-propoxybenzamide', 'Z318395952', '3-ethoxy-N-(3-methanesulfonamidophenyl)-4-propoxybenzamide', None]	392.140593	1.7571499999999998	both	enamdisc	pluskal_enamine_5008_D20_id
IVJHGPNZVGPMKE-UHFFFAOYSA-N	IVJHGPNZVGPMKE	COc1c(OC)cc2CN(C(=O)Nc3cc(C)nn3C)CCc2c1	COc1c(OC)cc2CN(C(=O)Nc3cc(C)nn3C)CCc2c1	N-(1,3-dimethyl-1H-pyrazol-5-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide	['N-(1,3-dimethyl-1H-pyrazol-5-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide']	330.169191	0.8663599999999998	both	enamdisc	pluskal_enamine_5008_D20_id
KQVJCZOHSTZSAW-UHFFFAOYSA-N	KQVJCZOHSTZSAW	COC1(CC(=O)Nc2cccc(CN)c2)CCC1	COC1(CC(=O)Nc2cccc(CN)c2)CCC1	CHEMBL4904386	['CHEMBL4904386', 'N-[3-(aminomethyl)phenyl]-2-(1-methoxycyclobutyl)acetamide hydrochloride', 'CHEMBL4904386', 'N-[3-(aminomethyl)phenyl]-2-(1-methoxycyclobutyl)acetamide hydrochloride', None]	248.152478	1.6076799999999998	positive	enamdisc	pluskal_enamine_5008_D20_id
PGTAUAAPSJBILD-UONOGXRCSA-N	PGTAUAAPSJBILD	Cc1ncc(NC(=O)NC2CCCC2Oc2cn(C)nc2)cn1	Cc1ncc(NC(=O)N[C@H]2CCC[C@H]2Oc2cn(C)nc2)cn1	rac-3-[(1R,2S)-2-[(1-methyl-1H-pyrazol-4-yl)oxy]cyclopentyl]-1-(2-methylpyrimidin-5-yl)urea	['rac-3-[(1R,2S)-2-[(1-methyl-1H-pyrazol-4-yl)oxy]cyclopentyl]-1-(2-methylpyrimidin-5-yl)urea']	316.164774	0.7423899999999994	both	enamdisc	pluskal_enamine_5008_D20_id
NGOXWLOONFBVJA-UHFFFAOYSA-N	NGOXWLOONFBVJA	O=C(O)c1cccc(C(=O)NCCC(F)(F)F)n1	O=C(O)c1cccc(C(=O)NCCC(F)(F)F)n1	AKOS006237253	['AKOS006237253', 'Z1101434000', '6-(3,3,3-trifluoropropylcarbamoyl)pyridine-2-carboxylic acid', '6-[(3,3,3-trifluoropropyl)carbamoyl]pyridine-2-carboxylic acid', 'AKOS006237253', '6-[(3,3,3-trifluoropropyl)carbamoyl]pyridine-2-carboxylic acid', None]	262.056527	1.35258	negative	enamdisc	pluskal_enamine_5008_D20_id
XLHPWRPCPUBAFN-UHFFFAOYSA-N	XLHPWRPCPUBAFN	O=C(O)C(CO)NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]2	O=C(O)C(CO)NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]2	AKOS008999718	['AKOS008999718', 'Z89333723', '3-hydroxy-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamido)propanoic acid', 'AKOS008999718', '3-hydroxy-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamido)propanoic acid', None]	301.036856	-1.0565399999999998	negative	enamdisc	pluskal_enamine_5008_D20_id
LIVXHRALPPOCFD-UHFFFAOYSA-N	LIVXHRALPPOCFD	CC(C)C(=O)N1CCCN(C(=O)c2cc(-n3ccnc3)ncc2)CC1	CC(C)C(=O)N1CCCN(C(=O)c2cc(-n3ccnc3)ncc2)CC1	AKOS033025942	['AKOS033025942', 'Z1081978976', '1-{4-[2-(1H-imidazol-1-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl}-2-methylpropan-1-one', 'AKOS033025942', '1-{4-[2-(1H-imidazol-1-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl}-2-methylpropan-1-one', None]	341.185175	1.3530799999999996	positive	enamdisc	pluskal_enamine_5008_D20_id
UMPVGVQBZVSFBY-GHMZBOCLSA-N	UMPVGVQBZVSFBY	CN1CC(NC(=O)c2nc(C3CC3)no2)C(c2cncn2C)C1	CN1C[C@@H](NC(=O)c2nc(C3CC3)no2)[C@H](c2cncn2C)C1	3-cyclopropyl-N-[(3S,4R)-1-methyl-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]-1,2,4-oxadiazole-5-carboxamide	['3-cyclopropyl-N-[(3S,4R)-1-methyl-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]-1,2,4-oxadiazole-5-carboxamide']	316.164774	0.3439699999999992	positive	enamdisc	pluskal_enamine_5008_D21_id
HLRXNUODOFCZEX-UHFFFAOYSA-N	HLRXNUODOFCZEX	O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1	O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1	Z1213121062	['Z1213121062', 'N-(1,1-dioxo-1lambda6-thian-3-yl)morpholine-4-carboxamide', 'Z1213121062', 'N-(1,1-dioxo-1lambda6-thian-3-yl)morpholine-4-carboxamide', None]	262.098728	-0.3945999999999992	both	enamdisc	pluskal_enamine_5008_D21_id
ZBNYFEGWFZUTQO-UHFFFAOYSA-N	ZBNYFEGWFZUTQO	COc1ccc(Cn2ccc(NC(=O)N3CCOC(C)C3)n2)cc1	COc1ccc(Cn2ccc(NC(=O)N3CCOC(C)C3)n2)cc1	Z1751947304	['Z1751947304', 'N-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl}-2-methylmorpholine-4-carboxamide', 'Z1751947304', 'N-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl}-2-methylmorpholine-4-carboxamide', None]	330.169191	1.2948699999999993	positive	enamdisc	pluskal_enamine_5008_D21_id
XTPWFFGVORMVIS-UHFFFAOYSA-N	XTPWFFGVORMVIS	CC(C)(C)C(NC(=O)c1cccc(=O)[nH]1)c1ccccc1	CC(C)(C)C(NC(=O)c1cccc(=O)[nH]1)c1ccccc1	N-(2,2-dimethyl-1-phenylpropyl)-6-oxo-1,6-dihydropyridine-2-carboxamide	['N-(2,2-dimethyl-1-phenylpropyl)-6-oxo-1,6-dihydropyridine-2-carboxamide']	284.152478	3.682570000000002	both	enamdisc	pluskal_enamine_5008_D21_id
QQJDYDOGODVOFU-UHFFFAOYSA-N	QQJDYDOGODVOFU	CC(C)C(=O)N1CCN(C(=O)NCc2noc(-c3c(F)cc(F)cc3)c2)CC1	CC(C)C(=O)N1CCN(C(=O)NCc2noc(-c3c(F)cc(F)cc3)c2)CC1	Z2794293244	['Z2794293244', 'N-{[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl}-4-(2-methylpropanoyl)piperazine-1-carboxamide', 'Z2794293244', 'N-{[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl}-4-(2-methylpropanoyl)piperazine-1-carboxamide', None]	392.165997	2.19487	both	enamdisc	pluskal_enamine_5008_D21_id
DQOGGAVILZNGJX-UHFFFAOYSA-N	DQOGGAVILZNGJX	Cc1c(CN2CCN(CC3CCCO3)CC2)oc(-c2ccccc2)n1	Cc1c(CN2CCN(CC3CCCO3)CC2)oc(-c2ccccc2)n1	AKOS034047314	['AKOS034047314', 'Z2833013610', '4-Methyl-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-2-phenyl-1,3-oxazole', '1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-4-[(oxolan-2-yl)methyl]piperazine', 'AKOS034047314', '1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-4-[(oxolan-2-yl)methyl]piperazine', None]	341.210327	2.457180000000001	positive	enamdisc	pluskal_enamine_5008_D21_id
SIZRMOHJOUMFKK-UHFFFAOYSA-N	SIZRMOHJOUMFKK	COC(C)(C)C(=O)Nc1cc(Cl)c(OCC(=O)O)cc1	COC(C)(C)C(=O)Nc1cc(Cl)c(OCC(=O)O)cc1	AKOS026146733	['AKOS026146733', '2-[2-chloro-4-(2-methoxy-2-methylpropanamido)phenoxy]acetic acid', 'AKOS026146733', '2-[2-chloro-4-(2-methoxy-2-methylpropanamido)phenoxy]acetic acid', None]	301.0717	1.3238800000000002	both	enamdisc	pluskal_enamine_5008_D21_id
IHTCGZPIYMIPPM-UHFFFAOYSA-N	IHTCGZPIYMIPPM	Cc1ccc(CC(=O)N2CCN(C(=O)c3c(F)cc(F)cc3)CC2)cc1	Cc1ccc(CC(=O)N2CCN(C(=O)c3c(F)cc(F)cc3)CC2)cc1	AKOS027728055	['AKOS027728055', 'Z997318660', '1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethan-1-one', 'AKOS027728055', '1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethan-1-one', None]	358.149284	2.636190000000001	positive	enamdisc	pluskal_enamine_5008_D21_id
PQERABFAXFRRHG-UHFFFAOYSA-N	PQERABFAXFRRHG	NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1	NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1	AKOS011339679	['AKOS011339679', '2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,5-dichlorophenyl)acetamide', 'AKOS011339679', '2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,5-dichlorophenyl)acetamide', None]	301.074868	1.83189	positive	enamdisc	pluskal_enamine_5008_D22_id
KGZROXWOVGKXGX-UHFFFAOYSA-N	KGZROXWOVGKXGX	Cn1cc(CCNC(=O)N2CCCC2c2ccc(F)cc2)cn1	Cn1cc(CCNC(=O)N2CCCC2c2ccc(F)cc2)cn1	Z543567152	['Z543567152', '2-(4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide', '2-(4-fluorophenyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide', 'Z543567152', '2-(4-fluorophenyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide', None]	316.16994	2.5389800000000005	positive	enamdisc	pluskal_enamine_5008_D22_id
ISVOMHYIRSZFOQ-UHFFFAOYSA-N	ISVOMHYIRSZFOQ	CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1	CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1	N-ethyl-1-{[({[4-(trifluoromethyl)pyridin-3-yl]methyl}carbamoyl)amino]methyl}cyclobutane-1-carboxamide	['N-ethyl-1-{[({[4-(trifluoromethyl)pyridin-3-yl]methyl}carbamoyl)amino]methyl}cyclobutane-1-carboxamide']	358.161661	2.09658	both	enamdisc	pluskal_enamine_5008_D22_id
YDXMYMFXPYKWID-UHFFFAOYSA-N	YDXMYMFXPYKWID	O=C(NCC1(O)CCCCC1)c1nc2ccccc2cc1	O=C(NCC1(O)CCCCC1)c1nc2ccccc2cc1	AKOS014197488	['AKOS014197488', 'Z1250713863', 'N-[(1-hydroxycyclohexyl)methyl]quinoline-2-carboxamide', 'AKOS014197488', 'N-[(1-hydroxycyclohexyl)methyl]quinoline-2-carboxamide', None]	284.152478	2.17667	positive	enamdisc	pluskal_enamine_5008_D22_id
FUKFQLAKBFLWTE-UHFFFAOYSA-N	FUKFQLAKBFLWTE	COc1nc(N2CC(O)(c3cnnn3C)C2)ncc1	COc1nc(N2CC(O)(c3cnnn3C)C2)ncc1	CHEMBL4912482	['CHEMBL4912482', 'Z3077780377', '1-(4-methoxypyrimidin-2-yl)-3-(1-methyl-1H-1,2,3-triazol-5-yl)azetidin-3-ol', 'CHEMBL4912482', '1-(4-methoxypyrimidin-2-yl)-3-(1-methyl-1H-1,2,3-triazol-5-yl)azetidin-3-ol', None]	262.117824	-1.576229999999999	both	enamdisc	pluskal_enamine_5008_D22_id
CNQWBFMMYGHOFI-UHFFFAOYSA-N	CNQWBFMMYGHOFI	CN(C)C(=O)N1CCC(C(=O)N(C)c2nc3ccccc3o2)CC1	CN(C)C(=O)N1CCC(C(=O)N(C)c2nc3ccccc3o2)CC1	AKOS034343213	['AKOS034343213', 'Z442947958', 'N4-(1,3-benzoxazol-2-yl)-N1,N1,N4-trimethylpiperidine-1,4-dicarboxamide', 'AKOS034343213', 'N4-(1,3-benzoxazol-2-yl)-N1,N1,N4-trimethylpiperidine-1,4-dicarboxamide', None]	330.169191	1.3751700000000002	positive	enamdisc	pluskal_enamine_5008_D22_id
UYNGYSSCLUFSIY-UHFFFAOYSA-N	UYNGYSSCLUFSIY	CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1	CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1	Z1972101298	['Z1972101298', 'methyl({[1-(5-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]methyl})(propan-2-yl)amine', 'Z1972101298', 'methyl({[1-(5-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]methyl})(propan-2-yl)amine', None]	341.22156	2.2293700000000003	both	enamdisc	pluskal_enamine_5008_D22_id
MDEWTZGNKHLXNW-UHFFFAOYSA-N	MDEWTZGNKHLXNW	Cc1coc(-c2cc(NC(=O)N3CCCC(c4nc(N)ncc4)C3)c(C)cc2)n1	Cc1coc(-c2cc(NC(=O)N3CCCC(c4nc(N)ncc4)C3)c(C)cc2)n1	Z2038011527	['Z2038011527', '3-(2-aminopyrimidin-4-yl)-N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]piperidine-1-carboxamide', 'Z2038011527', '3-(2-aminopyrimidin-4-yl)-N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]piperidine-1-carboxamide', None]	392.196074	2.43677	both	enamdisc	pluskal_enamine_5008_D22_id
UZFRIBHPPYZCGN-UHFFFAOYSA-N	UZFRIBHPPYZCGN	Cc1c(S(=O)(=O)N(CC(=O)O)CC2CC2)cc(F)cc1	Cc1c(S(=O)(=O)N(CC(=O)O)CC2CC2)cc(F)cc1	AKOS009849844	['AKOS009849844', 'Z445158776', '2-[cyclopropylmethyl-(5-fluoro-2-methylphenyl)sulfonylamino]acetic acid', '2-[N-(cyclopropylmethyl)-5-fluoro-2-methylbenzenesulfonamido]acetic acid', 'AKOS009849844', '2-[N-(cyclopropylmethyl)-5-fluoro-2-methylbenzenesulfonamido]acetic acid', None]	301.078407	1.4567	negative	enamdisc	pluskal_enamine_5008_E3_id
AINNGWDCZZCBGA-UHFFFAOYSA-N	AINNGWDCZZCBGA	O=C(Nc1nc2c(cncc2)[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=C(Nc1nc2c(cncc2)[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	Z1535421475	['Z1535421475', '4-benzenesulfonamido-N-{1H-imidazo[4,5-c]pyridin-2-yl}benzamide', 'Z1535421475', '4-benzenesulfonamido-N-{1H-imidazo[4,5-c]pyridin-2-yl}benzamide', None]	393.08956	1.6586399999999997	both	enamdisc	pluskal_enamine_5008_E3_id
WZTWYIDOEXKFGV-UHFFFAOYSA-N	WZTWYIDOEXKFGV	O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1	O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1	AKOS026182391	['AKOS026182391', 'Z1609731141', '3-{1-[3-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanoyl]piperidin-3-yl}propanoic acid', 'AKOS026182391', '3-{1-[3-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanoyl]piperidin-3-yl}propanoic acid', None]	358.164105	1.7564699999999998	both	enamdisc	pluskal_enamine_5008_E3_id
BMALHDFFSSGVSQ-UHFFFAOYSA-N	BMALHDFFSSGVSQ	Cc1cc(C)c2CCN(C(=O)NCc3ncnn3C(C)(C)C)Cc2c1	Cc1cc(C)c2CCN(C(=O)NCc3ncnn3C(C)(C)C)Cc2c1	Z2000624600	['Z2000624600', 'N-[(1-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z2000624600', 'N-[(1-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	341.22156	2.6442900000000007	positive	enamdisc	pluskal_enamine_5008_E3_id
BWCJUKWRSBFKHO-HIFRSBDPSA-N	BWCJUKWRSBFKHO	c1cc(C2CC2Nc2ncnc3ccccc23)cnc1	c1cc([C@H]2C[C@@H]2Nc2ncnc3ccccc23)cnc1	AKOS034805572	['AKOS034805572', 'Z2025732042', 'N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]quinazolin-4-amine', 'N-[(1S,2R)-2-(pyridin-3-yl)cyclopropyl]quinazolin-4-amine', 'AKOS034805572', 'N-[(1S,2R)-2-(pyridin-3-yl)cyclopropyl]quinazolin-4-amine', None]	262.121846	2.12906	both	enamdisc	pluskal_enamine_5008_E3_id
JPDRVXRMFMMPTK-UHFFFAOYSA-N	JPDRVXRMFMMPTK	COc1cc2c(cc1)occ2C(=O)N1CCN(C)CC1C(C)C	COc1cc2c(cc1)occ2C(=O)N1CCN(C)CC1C(C)C	AKOS033720304	['AKOS033720304', '1-(5-methoxy-1-benzofuran-3-carbonyl)-4-methyl-2-(propan-2-yl)piperazine', 'AKOS033720304', '1-(5-methoxy-1-benzofuran-3-carbonyl)-4-methyl-2-(propan-2-yl)piperazine', None]	316.178693	1.90806	positive	enamdisc	pluskal_enamine_5008_E3_id
LLCPLIOLSQSQQH-UHFFFAOYSA-N	LLCPLIOLSQSQQH	Cc1cc(N2CCC(CO)CC2)nc(-c2cnccc2)n1	Cc1cc(N2CCC(CO)CC2)nc(-c2cnccc2)n1	Z729042624	['Z729042624', '[1-(6-Methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]methanol', '{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}methanol', 'Z729042624', '{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}methanol', None]	284.163711	1.24038	positive	enamdisc	pluskal_enamine_5008_E3_id
QDGXLOUOEMDWHJ-UHFFFAOYSA-N	QDGXLOUOEMDWHJ	COc1ccccc1CCC(=O)NCc1nnc2CCOCCn21	COc1ccccc1CCC(=O)NCc1nnc2CCOCCn21	Z2523773451	['Z2523773451', '3-(2-methoxyphenyl)-N-({5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl}methyl)propanamide', 'Z2523773451', '3-(2-methoxyphenyl)-N-({5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl}methyl)propanamide', None]	330.169191	0.4818599999999995	positive	enamdisc	pluskal_enamine_5008_E3_id
PMYCSYZOEWQYLX-CYBMUJFWSA-N	PMYCSYZOEWQYLX	CC(NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1	C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1	Z2846158746	['Z2846158746', '2-[4-(4-hydroxyoxan-4-yl)-1H-1,2,3-triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide', 'Z2846158746', '2-[4-(4-hydroxyoxan-4-yl)-1H-1,2,3-triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide', None]	330.169191	1.044079999999999	both	enamdisc	pluskal_enamine_5008_E4_id
BEHFWORKHFWHNN-UHFFFAOYSA-N	BEHFWORKHFWHNN	CC(=O)NCc1cn(Cc2c(F)ccc(C)c2)nn1	CC(=O)NCc1cn(Cc2c(F)ccc(C)c2)nn1	N-({1-[(2-fluoro-5-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)acetamide	['N-({1-[(2-fluoro-5-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)acetamide']	262.122989	1.2458899999999995	positive	enamdisc	pluskal_enamine_5008_E4_id
WOLBDSJICYVLIW-UHFFFAOYSA-N	WOLBDSJICYVLIW	Cc1cc2c(cc1)CCN2Cc1nnc2CCOCCn21	Cc1cc2c(cc1)CCN2Cc1nnc2CCOCCn21	6-methyl-1-({5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl}methyl)-2,3-dihydro-1H-indole	['6-methyl-1-({5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl}methyl)-2,3-dihydro-1H-indole']	284.163711	1.12247	both	enamdisc	pluskal_enamine_5008_E4_id
UNIINIGGGSAGOY-UHFFFAOYSA-N	UNIINIGGGSAGOY	COC1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)C1	COC1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)C1	AKOS033035391	['AKOS033035391', 'Z1091499060', '1-benzyl-4-(3-methoxypiperidine-1-carbonyl)pyrrolidin-2-one', 'AKOS033035391', '1-benzyl-4-(3-methoxypiperidine-1-carbonyl)pyrrolidin-2-one', None]	316.178693	1.6177899999999996	positive	enamdisc	pluskal_enamine_5008_E4_id
MLFWWSUTOBGWQN-UHFFFAOYSA-N	MLFWWSUTOBGWQN	Fc1ccc(CCNCc2c(-c3cccs3)[nH]nc2)cc1	Fc1ccc(CCNCc2c(-c3cccs3)[nH]nc2)cc1	AKOS009098770	['AKOS009098770', 'Z211320044', '2-(4-fluorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine', '[2-(4-fluorophenyl)ethyl]({[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine', 'AKOS009098770', '[2-(4-fluorophenyl)ethyl]({[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine', None]	301.104897	3.120160000000001	positive	enamdisc	pluskal_enamine_5008_E4_id
OMRYWQRSAIGDML-UHFFFAOYSA-N	OMRYWQRSAIGDML	COc1ccccc1OCc1ccc(C(=O)NCC2CCCN(C)C2)o1	COc1ccccc1OCc1ccc(C(=O)NCC2CCCN(C)C2)o1	AKOS033117825	['AKOS033117825', 'Z1155763044', '5-[(2-methoxyphenoxy)methyl]-N-[(1-methylpiperidin-3-yl)methyl]furan-2-carboxamide', 'AKOS033117825', '5-[(2-methoxyphenoxy)methyl]-N-[(1-methylpiperidin-3-yl)methyl]furan-2-carboxamide', None]	358.189257	1.90456	positive	enamdisc	pluskal_enamine_5008_E4_id
XAVKYQVDBGMRGG-UHFFFAOYSA-N	XAVKYQVDBGMRGG	CC(C)CC(O)CNS(=O)(=O)c1c(Br)cns1	CC(C)CC(O)CNS(=O)(=O)c1c(Br)cns1	Z3290575070	"['Z3290575070'
 '4-bromo-N-(2-hydroxy-4-methylpentyl)-1,2-thiazole-5-sulfonamide']"	341.970746	1.4828899999999998	negative	enamdisc	pluskal_enamine_5008_E4_id
KOWXUUPABQSKKM-UHFFFAOYSA-N	KOWXUUPABQSKKM	O=C(NC1CCN(CC(F)F)CC1)c1c(C2CC2)n(-c2ccc(F)cc2)nn1	O=C(NC1CCN(CC(F)F)CC1)c1c(C2CC2)n(-c2ccc(F)cc2)nn1	Z972023760	['Z972023760', '5-cyclopropyl-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxamide', 'Z972023760', '5-cyclopropyl-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxamide', None]	393.177645	2.44367	positive	enamdisc	pluskal_enamine_5008_E4_id
HZEZQKWRJOSZIX-UHFFFAOYSA-N	HZEZQKWRJOSZIX	O=C(N1CCC(Cc2ccccc2)CC1)N1CCOC2(CCCOC2)C1	O=C(N1CCC(Cc2ccccc2)CC1)N1CCOC2(CCCOC2)C1	AKOS033755958	['AKOS033755958', 'Z2069501339', '(4-Benzylpiperidin-1-yl)-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone', '4-(4-benzylpiperidine-1-carbonyl)-1,8-dioxa-4-azaspiro[5.5]undecane', 'AKOS033755958', '4-(4-benzylpiperidine-1-carbonyl)-1,8-dioxa-4-azaspiro[5.5]undecane', None]	358.225643	2.8877900000000016	positive	enamdisc	pluskal_enamine_5008_E5_id
VVKNQODTFLEUAL-UHFFFAOYSA-N	VVKNQODTFLEUAL	CCOc1c(OC)cc(NC(=O)NC2CCc3c(cn[nH]3)C2)cc1	CCOc1c(OC)cc(NC(=O)NC2CCc3c(cn[nH]3)C2)cc1	AKOS034497382	"['AKOS034497382' 'Z642988474'
 '1-(4-ethoxy-3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea']"	330.169191	1.0811499999999996	both	enamdisc	pluskal_enamine_5008_E5_id
JYZDKXRCOHCOIJ-UHFFFAOYSA-N	JYZDKXRCOHCOIJ	CC(C)S(=O)(=O)CC(=O)Nc1c2CCCc2nn1C	CC(C)S(=O)(=O)CC(=O)Nc1c2CCCc2nn1C	Z907839396	['Z907839396', 'N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-(propane-2-sulfonyl)acetamide', 'Z907839396', 'N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-(propane-2-sulfonyl)acetamide', None]	285.114712	0.1804699999999997	both	enamdisc	pluskal_enamine_5008_E5_id
NCKFDESAKPFYCP-UHFFFAOYSA-N	NCKFDESAKPFYCP	O=C(NC1(C(=O)O)CCOC1)c1nn(-c2ccccc2)cc1	O=C(NC1(C(=O)O)CCOC1)c1nn(-c2ccccc2)cc1	AKOS026151672	['AKOS026151672', 'Z1251086463', '3-(1-phenyl-1H-pyrazole-3-amido)oxolane-3-carboxylic acid', 'AKOS026151672', '3-(1-phenyl-1H-pyrazole-3-amido)oxolane-3-carboxylic acid', None]	301.106256	0.6010799999999998	both	enamdisc	pluskal_enamine_5008_E5_id
BDZUEGJUNGQWSO-UHFFFAOYSA-N	BDZUEGJUNGQWSO	CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1	CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1	AKOS034579035	['AKOS034579035', 'Z766105944', '1-butanoyl-N-(3,4-dihydro-2H-chromen-3-yl)pyrrolidine-2-carboxamide', '1-butanoyl-N-(3,4-dihydro-2H-1-benzopyran-3-yl)pyrrolidine-2-carboxamide', 'AKOS034579035', '1-butanoyl-N-(3,4-dihydro-2H-1-benzopyran-3-yl)pyrrolidine-2-carboxamide', None]	316.178693	1.3802800000000002	both	enamdisc	pluskal_enamine_5008_E5_id
XDBJKHBODGPPGB-UHFFFAOYSA-N	XDBJKHBODGPPGB	Brc1cc2ncnc(NCCN3CCOCC3)c2s1	Brc1cc2ncnc(NCCN3CCOCC3)c2s1	6-bromo-N-[2-(morpholin-4-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine	['6-bromo-N-[2-(morpholin-4-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine']	342.014994	1.38887	both	enamdisc	pluskal_enamine_5008_E5_id
WJVVPQSDJXYZGW-UHFFFAOYSA-N	WJVVPQSDJXYZGW	Cn1cc(C(=O)NC2CCNC23CCC3)ncc1=O	Cn1cc(C(=O)NC2CCNC23CCC3)ncc1=O	N-{5-azaspiro[3.4]octan-8-yl}-4-methyl-5-oxo-4,5-dihydropyrazine-2-carboxamide	['N-{5-azaspiro[3.4]octan-8-yl}-4-methyl-5-oxo-4,5-dihydropyrazine-2-carboxamide']	262.142976	0.63988	positive	enamdisc	pluskal_enamine_5008_E5_id
KVACXDHHMKUUSA-UHFFFAOYSA-N	KVACXDHHMKUUSA	CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2	CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2	Z3061492360	['Z3061492360', '7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide', 'Z3061492360', '7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide', None]	393.181919	2.640790000000001	both	enamdisc	pluskal_enamine_5008_E5_id
HYXFOKCLCUUCKF-UHFFFAOYSA-N	HYXFOKCLCUUCKF	CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1	CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1	AKOS033384282	['AKOS033384282', 'Z1506122483', '2-(2-cyclohexylacetamido)-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]propanamide', 'AKOS033384282', '2-(2-cyclohexylacetamido)-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]propanamide', None]	358.236876	1.87099	both	enamdisc	pluskal_enamine_5008_E6_id
DVAAZNYIXCTFHS-UHFFFAOYSA-N	DVAAZNYIXCTFHS	COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1	COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1	Z3071638729	['Z3071638729', '5-{[1-(methoxymethyl)cyclopropyl]methyl}-3-{[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1,2,4-oxadiazole', 'Z3071638729', '5-{[1-(methoxymethyl)cyclopropyl]methyl}-3-{[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1,2,4-oxadiazole', None]	285.122575	1.09946	positive	enamdisc	pluskal_enamine_5008_E6_id
ZVKNTMBXGGSIBV-UHFFFAOYSA-N	ZVKNTMBXGGSIBV	Cc1nn(C(C)(C)C)c(NC(=O)Cn2cncn2)c1	Cc1nn(C(C)(C)C)c(NC(=O)Cn2cncn2)c1	Z507275632	['Z507275632', 'N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide', 'Z507275632', 'N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide', None]	262.154209	0.7413999999999992	both	enamdisc	pluskal_enamine_5008_E6_id
FQCTYYMKJYTZJR-UHFFFAOYSA-N	FQCTYYMKJYTZJR	Cc1nc(N2CCC(n3ccnc3)CC2)c(Cl)cc1C#N	Cc1nc(N2CCC(n3ccnc3)CC2)c(Cl)cc1C#N	AKOS033790060	['AKOS033790060', 'Z2185647855', '5-Chloro-6-(4-imidazol-1-ylpiperidin-1-yl)-2-methylpyridine-3-carbonitrile', '5-chloro-6-[4-(1H-imidazol-1-yl)piperidin-1-yl]-2-methylpyridine-3-carbonitrile', 'AKOS033790060', '5-chloro-6-[4-(1H-imidazol-1-yl)piperidin-1-yl]-2-methylpyridine-3-carbonitrile', None]	301.109423	2.46307	positive	enamdisc	pluskal_enamine_5008_E6_id
LBWRVPRHEWAKOI-UHFFFAOYSA-N	LBWRVPRHEWAKOI	O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1	O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1	4-[1-(cyclohexanesulfonyl)piperidin-4-yl]morpholine	['4-[1-(cyclohexanesulfonyl)piperidin-4-yl]morpholine']	316.182064	1.4455	positive	enamdisc	pluskal_enamine_5008_E6_id
GSSMJXILBGXJHU-UHFFFAOYSA-N	GSSMJXILBGXJHU	CC1(C)CN(C(=O)NCc2ncc(Br)cn2)CCC1O	CC1(C)CN(C(=O)NCc2ncc(Br)cn2)CCC1O	Z2978796705	['Z2978796705', 'N-[(5-bromopyrimidin-2-yl)methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxamide', 'Z2978796705', 'N-[(5-bromopyrimidin-2-yl)methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxamide', None]	342.069138	1.48679	positive	enamdisc	pluskal_enamine_5008_E6_id
RXNSCTXTTWNBNH-UHFFFAOYSA-N	RXNSCTXTTWNBNH	O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1	O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1	AKOS026430011	['AKOS026430011', 'Z391877538', '1-(4-benzylpiperidine-1-carbonyl)piperidine-4-carboxylic acid', 'AKOS026430011', '1-(4-benzylpiperidine-1-carbonyl)piperidine-4-carboxylic acid', None]	330.194343	2.802990000000001	both	enamdisc	pluskal_enamine_5008_E6_id
AGFZNWWQGWGWRE-UHFFFAOYSA-N	AGFZNWWQGWGWRE	O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1	O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1	Z1025723348	['Z1025723348', '3-chloro-N-(2-{4-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-2-oxoethyl)benzamide', 'Z1025723348', '3-chloro-N-(2-{4-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-2-oxoethyl)benzamide', None]	393.181919	1.97599	both	enamdisc	pluskal_enamine_5008_E6_id
GPZHHZJVSDCKLC-LWKPJOBUSA-N	GPZHHZJVSDCKLC	CC(C)CC(C)C(=O)NC1CCN(C(=O)C2C=CC=CC=C2)C1	CC(C)CC(C)C(=O)N[C@H]1CCN(C(=O)C2C=CC=CC=C2)C1	N-[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]-2,4-dimethylpentanamide	['N-[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]-2,4-dimethylpentanamide']	316.215078	2.684100000000001	both	enamdisc	pluskal_enamine_5008_E7_id
RIJIBAHLZFGKNR-UHFFFAOYSA-N	RIJIBAHLZFGKNR	O=C(NC1(CCO)CCOCC1)c1noc2c1CCc1ccccc1-2	O=C(NC1(CCO)CCOCC1)c1noc2c1CCc1ccccc1-2	N-[4-(2-hydroxyethyl)oxan-4-yl]-4H,5H-naphtho[2,1-d][1,2]oxazole-3-carboxamide	['N-[4-(2-hydroxyethyl)oxan-4-yl]-4H,5H-naphtho[2,1-d][1,2]oxazole-3-carboxamide']	342.157957	1.5574499999999996	positive	enamdisc	pluskal_enamine_5008_E7_id
HURZTBIQXKIYTI-UHFFFAOYSA-N	HURZTBIQXKIYTI	CN1CCN(C(=O)c2ccc(CNC(=O)N3CCCC3)cc2)CC1	CN1CCN(C(=O)c2ccc(CNC(=O)N3CCCC3)cc2)CC1	Z507554402	['Z507554402', 'N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide', 'N-{[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl}pyrrolidine-1-carboxamide', 'Z507554402', 'N-{[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl}pyrrolidine-1-carboxamide', None]	330.205576	1.2701799999999996	positive	enamdisc	pluskal_enamine_5008_E7_id
KHRDQJTUDMDRBZ-UHFFFAOYSA-N	KHRDQJTUDMDRBZ	CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1	CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1	Z3388126916	['Z3388126916', 'N-methyl-N-{1-[2-(1H-pyrazol-5-yl)acetyl]azepan-4-yl}spiro[3.3]heptane-2-carboxamide', 'Z3388126916', 'N-methyl-N-{1-[2-(1H-pyrazol-5-yl)acetyl]azepan-4-yl}spiro[3.3]heptane-2-carboxamide', None]	358.236876	2.31729	both	enamdisc	pluskal_enamine_5008_E7_id
MTEAOKMXSRVKPF-LRDDRELGSA-N	MTEAOKMXSRVKPF	CCOc1ccc(-c2noc(C34CNCC3COC4)n2)cc1	CCOc1ccc(-c2noc([C@]34CNC[C@H]3COC4)n2)cc1	Z2476641913	['Z2476641913', 'rac-5-[(3aR,6aR)-hexahydro-1H-furo[3,4-c]pyrrol-3a-yl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole', 'Z2476641913', 'rac-5-[(3aR,6aR)-hexahydro-1H-furo[3,4-c]pyrrol-3a-yl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole', None]	301.142641	0.7255599999999998	positive	enamdisc	pluskal_enamine_5008_E7_id
NXXBQRDHQJNDSN-UHFFFAOYSA-N	NXXBQRDHQJNDSN	Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCN(CCc2ccccc2)CC1	Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCN(CCc2ccccc2)CC1	AKOS033063214	['AKOS033063214', 'Z1127050569', '5,7-dimethyl-6-{2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one', 'AKOS033063214', '5,7-dimethyl-6-{2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one', None]	393.216475	2.03568	positive	enamdisc	pluskal_enamine_5008_E7_id
ADRDYYKTRZRBHQ-UHFFFAOYSA-N	ADRDYYKTRZRBHQ	O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1	O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1	Z1603389680	['Z1603389680', '3-[Oxane-3-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid', '3-[1-(oxan-3-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', 'Z1603389680', '3-[1-(oxan-3-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', None]	285.157623	0.8952999999999998	both	enamdisc	pluskal_enamine_5008_E7_id
ZRIQWVHJHVBSQE-UHFFFAOYSA-N	ZRIQWVHJHVBSQE	CC(Nc1c2[nH]cnc2ncn1)C(=O)NC(C)(C)C	CC(Nc1c2[nH]cnc2ncn1)C(=O)NC(C)(C)C	N-tert-butyl-2-[(7H-purin-6-yl)amino]propanamide	['N-tert-butyl-2-[(7H-purin-6-yl)amino]propanamide']	262.154209	0.2589699999999992	both	enamdisc	pluskal_enamine_5008_E7_id
LDJISKSOKIYBKB-UHFFFAOYSA-N	LDJISKSOKIYBKB	Cn1cc(C2CCCN2C(=O)NC2C3CCOC3C23CCC3)cn1	Cn1cc(C2CCCN2C(=O)NC2C3CCOC3C23CCC3)cn1	Z1510517844	"['Z1510517844', ""2-(1-methyl-1H-pyrazol-4-yl)-N-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutan]-7-yl}pyrrolidine-1-carboxamide"", 'Z1510517844', ""2-(1-methyl-1H-pyrazol-4-yl)-N-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutan]-7-yl}pyrrolidine-1-carboxamide"", None]"	330.205576	2.16949	positive	enamdisc	pluskal_enamine_5008_E8_id
TVFKBCDWGIFFEY-UHFFFAOYSA-N	TVFKBCDWGIFFEY	O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1cccs1	O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1cccs1	Z611408632	['Z611408632', '2-(4-bromophenyl)-N-(thiophene-2-sulfonyl)acetamide', 'Z611408632', '2-(4-bromophenyl)-N-(thiophene-2-sulfonyl)acetamide', None]	358.928547	2.39548	negative	enamdisc	pluskal_enamine_5008_E8_id
HEERDNITHSYELC-UHFFFAOYSA-N	HEERDNITHSYELC	Cc1nc(NC(=O)N2CCCC2CO)nn1-c1ccccc1	Cc1nc(NC(=O)N2CCCC2CO)nn1-c1ccccc1	2-(hydroxymethyl)-N-(5-methyl-1-phenyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide	['2-(hydroxymethyl)-N-(5-methyl-1-phenyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide']	301.153875	0.9389899999999992	positive	enamdisc	pluskal_enamine_5008_E8_id
WAOLMKRPSAYLNE-UHFFFAOYSA-N	WAOLMKRPSAYLNE	c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1	c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1	2-(1-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)pyridine	['2-(1-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)pyridine']	342.159295	2.15065	positive	enamdisc	pluskal_enamine_5008_E8_id
HIUSAUPSLXMXBD-UHFFFAOYSA-N	HIUSAUPSLXMXBD	Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1	Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1	Z1991762667	['Z1991762667', '5-(3-methyl-1,2-oxazole-5-amido)-1-benzofuran-2-carboxylic acid', 'Z1991762667', '5-(3-methyl-1,2-oxazole-5-amido)-1-benzofuran-2-carboxylic acid', None]	286.058971	1.70656	negative	enamdisc	pluskal_enamine_5008_E8_id
LGBBNQAOVXZHGT-UHFFFAOYSA-N	LGBBNQAOVXZHGT	O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(N2CCCC2)C1	O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(N2CCCC2)C1	Z1097585760	"['Z1097585760', ""2-(4-{[1,3'-bipyrrolidine]-1'-carbonyl}piperidin-1-yl)quinolin-8-ol"", 'Z1097585760', ""2-(4-{[1,3'-bipyrrolidine]-1'-carbonyl}piperidin-1-yl)quinolin-8-ol"", None]"	394.236876	1.58206	positive	enamdisc	pluskal_enamine_5008_E8_id
XKBQJENJRKWVEA-UHFFFAOYSA-N	XKBQJENJRKWVEA	CN(C(=O)NC1CCc2c(C1)[nH]nc2)C1CCCC1	CN(C(=O)NC1CCc2c(C1)[nH]nc2)C1CCCC1	Z1412378290	['Z1412378290', '3-cyclopentyl-3-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-6-yl)urea', 'Z1412378290', '3-cyclopentyl-3-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-6-yl)urea', None]	262.179361	1.741579999999999	positive	enamdisc	pluskal_enamine_5008_E8_id
YGXKOUPIVPYVMB-UHFFFAOYSA-N	YGXKOUPIVPYVMB	COC1CCCC1C(=O)N1CCC(CN)(c2ccccc2)CC1	COC1CCCC1C(=O)N1CCC(CN)(c2ccccc2)CC1	Z3136893861	['Z3136893861', '1-[1-(2-methoxycyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methanamine', 'Z3136893861', '1-[1-(2-methoxycyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methanamine', None]	316.215078	2.26589	positive	enamdisc	pluskal_enamine_5008_E8_id
OVCINBXINRPSLZ-UHFFFAOYSA-N	OVCINBXINRPSLZ	O=C(CC1CCCCO1)Nc1ccc(C(=O)O)cc1	O=C(CC1CCCCO1)Nc1ccc(C(=O)O)cc1	AKOS018920514	['AKOS018920514', '4-[[2-(Oxan-2-yl)acetyl]amino]benzoic acid', 'Z1397972140', '4-[2-(oxan-2-yl)acetamido]benzoic acid', 'AKOS018920514', '4-[2-(oxan-2-yl)acetamido]benzoic acid', None]	263.115758	1.84718	missing	enamdisc	pluskal_enamine_5008_E9_id
RLDKANMZBXWHJY-UHFFFAOYSA-N	RLDKANMZBXWHJY	O=C1CC(C2CCCCN2C(=O)NC2CCc3c2ccc(Cl)c3Cl)CN1	O=C1CC(C2CCCCN2C(=O)NC2CCc3c2ccc(Cl)c3Cl)CN1	Z1548038452	['Z1548038452', 'N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-2-(5-oxopyrrolidin-3-yl)piperidine-1-carboxamide', 'Z1548038452', 'N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-2-(5-oxopyrrolidin-3-yl)piperidine-1-carboxamide', None]	395.116732	3.571480000000002	both	enamdisc	pluskal_enamine_5008_E9_id
UBOFMNXOMQIAMI-UHFFFAOYSA-N	UBOFMNXOMQIAMI	CSCC(C)(C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1	CSCC(C)(C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1	Z1999892349	['Z1999892349', '2,2-dimethyl-3-(methylsulfanyl)-N-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propanamide', 'Z1999892349', '2,2-dimethyl-3-(methylsulfanyl)-N-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propanamide', None]	359.091532	3.2677600000000018	negative	enamdisc	pluskal_enamine_5008_E9_id
DUCPJGKFZMRDPA-UHFFFAOYSA-N	DUCPJGKFZMRDPA	CC(NC(=O)c1c(O)cccn1)c1cc2c(cc1)OCO2	CC(NC(=O)c1c(O)cccn1)c1cc2c(cc1)OCO2	Z1005163720	['Z1005163720', 'N-[1-(1,3-dioxaindan-5-yl)ethyl]-3-hydroxypyridine-2-carboxamide', 'Z1005163720', 'N-[1-(1,3-dioxaindan-5-yl)ethyl]-3-hydroxypyridine-2-carboxamide', None]	286.095357	0.51025	missing	enamdisc	pluskal_enamine_5008_E9_id
RKDACFDVBASSCC-UHFFFAOYSA-N	RKDACFDVBASSCC	COc1ccc(Cn2ccc(NC(=O)C3(C)CCC(=O)NC3)n2)cc1	COc1ccc(Cn2ccc(NC(=O)C3(C)CCC(=O)NC3)n2)cc1	AKOS033716256	['AKOS033716256', 'Z1984533800', 'N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3-methyl-6-oxopiperidine-3-carboxamide', 'N-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl}-3-methyl-6-oxopiperidine-3-carboxamide', 'AKOS033716256', 'N-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl}-3-methyl-6-oxopiperidine-3-carboxamide', None]	342.169191	0.89707	positive	enamdisc	pluskal_enamine_5008_E9_id
LOZNSYJDLZRDPD-UHFFFAOYSA-N	LOZNSYJDLZRDPD	CC1CC(C)CN(C(C)(C)CNC(=O)c2c3[nH]cnc3ncn2)C1	CC1CC(C)CN(C(C)(C)CNC(=O)c2c3[nH]cnc3ncn2)C1	Z3468913412	['Z3468913412', 'N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-7H-purine-6-carboxamide', 'Z3468913412', 'N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-7H-purine-6-carboxamide', None]	330.216809	1.35607	both	enamdisc	pluskal_enamine_5008_E9_id
GMWVCPRBURLNMJ-UHFFFAOYSA-N	GMWVCPRBURLNMJ	CC(C)(C)C(=O)NCCC(=O)N1CCCC1Cc1ccccc1	CC(C)(C)C(=O)NCCC(=O)N1CCCC1Cc1ccccc1	AKOS034031767	['AKOS034031767', 'Z279053390', 'N-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide', 'AKOS034031767', 'N-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide', None]	316.215078	2.717790000000001	positive	enamdisc	pluskal_enamine_5008_E9_id
NMRIYFRABNAWBK-YPMHNXCESA-N	NMRIYFRABNAWBK	CCc1c(C(=O)NCC2CCC(c3ncn[nH]3)O2)ccnc1	CCc1c(C(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ccnc1	Z2766247442	['Z2766247442', '3-ethyl-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}pyridine-4-carboxamide', 'Z2766247442', '3-ethyl-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}pyridine-4-carboxamide', None]	301.153875	1.2480699999999991	both	enamdisc	pluskal_enamine_5008_E9_id
BCAIRTRWGJVALM-UHFFFAOYSA-N	BCAIRTRWGJVALM	CCn1cc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)nc1C	CCn1cc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)nc1C	Z1558891036	['Z1558891036', '1-{4-[(1-ethyl-2-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepan-1-yl}-2-methylpropan-1-one', 'Z1558891036', '1-{4-[(1-ethyl-2-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepan-1-yl}-2-methylpropan-1-one', None]	342.172562	0.9276999999999996	positive	enamdisc	pluskal_enamine_5008_E10_id
VPCFCJSWNFOWRG-UHFFFAOYSA-N	VPCFCJSWNFOWRG	O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCOC(Cc2ccccc2)C1	O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCOC(Cc2ccccc2)C1	AKOS033456926	['AKOS033456926', 'Z1602356736', '2-benzyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridin-3-yl]morpholine-4-carboxamide', 'AKOS033456926', '2-benzyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridin-3-yl]morpholine-4-carboxamide', None]	395.145676	3.350570000000002	positive	enamdisc	pluskal_enamine_5008_E10_id
AJDRREGOKQPMBR-UHFFFAOYSA-N	AJDRREGOKQPMBR	CN(c1ccccc1)c1ncc(C(=O)NC2CCS(=O)(=O)CC2)cc1	CN(c1ccccc1)c1ncc(C(=O)NC2CCS(=O)(=O)CC2)cc1	Z649792666	['Z649792666', 'N-(1,1-dioxo-1lambda6-thian-4-yl)-6-[methyl(phenyl)amino]pyridine-3-carboxamide', 'Z649792666', 'N-(1,1-dioxo-1lambda6-thian-4-yl)-6-[methyl(phenyl)amino]pyridine-3-carboxamide', None]	359.130363	1.3405699999999996	both	enamdisc	pluskal_enamine_5008_E10_id
WKGDHLHUBPRGLK-UHFFFAOYSA-N	WKGDHLHUBPRGLK	CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1	CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1	N-(1-cyclopropanecarbonylpiperidin-4-yl)-3-ethylpyridine-2-carboxamide	['N-(1-cyclopropanecarbonylpiperidin-4-yl)-3-ethylpyridine-2-carboxamide']	301.179027	1.6653799999999992	positive	enamdisc	pluskal_enamine_5008_E10_id
VQMGXGDSISWJQU-UHFFFAOYSA-N	VQMGXGDSISWJQU	COC1CCN(C2(CNc3cncc4ncnn34)CCCC2)CC1	COC1CCN(C2(CNc3cncc4ncnn34)CCCC2)CC1	Z1646396339	['Z1646396339', 'N-{[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl}-[1,2,4]triazolo[1,5-a]pyrazin-5-amine', 'Z1646396339', 'N-{[1-(4-methoxypiperidin-1-yl)cyclopentyl]methyl}-[1,2,4]triazolo[1,5-a]pyrazin-5-amine', None]	330.216809	1.364979999999999	positive	enamdisc	pluskal_enamine_5008_E10_id
YTOXSKBLGQGJSH-UHFFFAOYSA-N	YTOXSKBLGQGJSH	O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1	O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1	Z1609556783	['Z1609556783', '4-{2-[(pyridin-4-yl)formamido]ethoxy}benzoic acid', 'Z1609556783', '4-{2-[(pyridin-4-yl)formamido]ethoxy}benzoic acid', None]	286.095357	1.0167699999999993	both	enamdisc	pluskal_enamine_5008_E10_id
CGOIPGDTSPQFMN-UHFFFAOYSA-N	CGOIPGDTSPQFMN	CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1	CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1	AKOS005919373	['AKOS005919373', '3-[(4-ethylbenzoyl)-propan-2-ylamino]propanoic acid', 'Z594137738', '3-[1-(4-ethylphenyl)-N-(propan-2-yl)formamido]propanoic acid', 'AKOS005919373', '3-[1-(4-ethylphenyl)-N-(propan-2-yl)formamido]propanoic acid', None]	263.152144	2.464880000000001	both	enamdisc	pluskal_enamine_5008_E10_id
DMIHTGKVCIPQAY-UHFFFAOYSA-N	DMIHTGKVCIPQAY	Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1	Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1	AKOS033755205	['AKOS033755205', 'Z1496189260', '1-[(4-chloro-2-methylbenzenesulfonamido)methyl]cyclobutane-1-carboxylic acid', 'AKOS033755205', '1-[(4-chloro-2-methylbenzenesulfonamido)methyl]cyclobutane-1-carboxylic acid', None]	317.048857	2.0188999999999995	negative	enamdisc	pluskal_enamine_5008_E10_id
NDRBUXVKSHQEBH-UHFFFAOYSA-N	NDRBUXVKSHQEBH	COc1c(NC(=O)C2CC2(C)C)ccc(CCO)c1	COc1c(NC(=O)C2CC2(C)C)ccc(CCO)c1	AKOS033740952	['AKOS033740952', 'N-[4-(2-hydroxyethyl)-2-methoxyphenyl]-2,2-dimethylcyclopropane-1-carboxamide', 'AKOS033740952', 'N-[4-(2-hydroxyethyl)-2-methoxyphenyl]-2,2-dimethylcyclopropane-1-carboxamide', None]	263.152144	1.3168699999999998	positive	enamdisc	pluskal_enamine_5008_E11_id
LWMUXCMDNPAHIR-UHFFFAOYSA-N	LWMUXCMDNPAHIR	O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1	O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1	Z1608436113	['Z1608436113', '1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-{5H,7H,8H-pyrano[4,3-b]pyridin-3-yl}pyrrolidine-3-carboxamide', 'Z1608436113', '1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-{5H,7H,8H-pyrano[4,3-b]pyridin-3-yl}pyrrolidine-3-carboxamide', None]	395.148121	0.1216399999999997	both	enamdisc	pluskal_enamine_5008_E11_id
CNWAPYQIBGWERC-UHFFFAOYSA-N	CNWAPYQIBGWERC	Cc1c(-c2ccc(Cl)cc2)oc(CNC(=O)c2cnco2)n1	Cc1c(-c2ccc(Cl)cc2)oc(CNC(=O)c2cnco2)n1	AKOS033401435	['AKOS033401435', 'N-{[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl}-1,3-oxazole-5-carboxamide', 'AKOS033401435', 'N-{[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl}-1,3-oxazole-5-carboxamide', None]	317.056719	2.67727	positive	enamdisc	pluskal_enamine_5008_E11_id
FVWRUUUHHPCXET-MOPGFXCFSA-N	FVWRUUUHHPCXET	CCN(CC)CC1CCN(C(=O)C2CC2c2cccc(O)c2)CC1	CCN(CC)CC1CCN(C(=O)[C@H]2C[C@@H]2c2cccc(O)c2)CC1	rac-3-[(1R,2R)-2-{4-[(diethylamino)methyl]piperidine-1-carbonyl}cyclopropyl]phenol	['rac-3-[(1R,2R)-2-{4-[(diethylamino)methyl]piperidine-1-carbonyl}cyclopropyl]phenol']	330.230728	2.558980000000001	both	enamdisc	pluskal_enamine_5008_E11_id
AHJFZJXTJWVPMU-CVEARBPZSA-N	AHJFZJXTJWVPMU	CC(C)(C)c1nc(CCNC(=O)NC2c3ccccc3CC2O)cs1	CC(C)(C)c1nc(CCNC(=O)N[C@H]2c3ccccc3C[C@H]2O)cs1	AKOS034797611	['AKOS034797611', 'Z1554085882', '1-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea', '3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea', 'AKOS034797611', '3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea', None]	359.166748	2.721760000000001	both	enamdisc	pluskal_enamine_5008_E11_id
XDTZFACOBCLVOM-UHFFFAOYSA-N	XDTZFACOBCLVOM	O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1	O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1	Z1033231634	['Z1033231634', 'N-(pyridin-4-yl)-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide', 'Z1033231634', 'N-(pyridin-4-yl)-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide', None]	301.179027	2.06829	both	enamdisc	pluskal_enamine_5008_E11_id
GNMRBQGMNHROTN-UHFFFAOYSA-N	GNMRBQGMNHROTN	CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1	CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1	Z1693179792	['Z1693179792', '1-methyl-N-(1-propanoylpyrrolidin-3-yl)-1H-pyrazole-5-sulfonamide', 'Z1693179792', '1-methyl-N-(1-propanoylpyrrolidin-3-yl)-1H-pyrazole-5-sulfonamide', None]	286.109961	-0.3987099999999994	both	enamdisc	pluskal_enamine_5008_E11_id
BDVATXXZARVHLP-UHFFFAOYSA-N	BDVATXXZARVHLP	CCc1nn(C)c(NC(=O)N2CCCC2Cc2cc(OC)ccc2)c1	CCc1nn(C)c(NC(=O)N2CCCC2Cc2cc(OC)ccc2)c1	Z1219218378	['Z1219218378', 'N-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide', 'Z1219218378', 'N-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide', None]	342.205576	2.27766	both	enamdisc	pluskal_enamine_5008_E11_id
ADYIRRXTDCCUBH-UHFFFAOYSA-N	ADYIRRXTDCCUBH	COc1cc(S(=O)(=O)Nc2cscc2)cc(C(=O)O)c1OC	COc1cc(S(=O)(=O)Nc2cscc2)cc(C(=O)O)c1OC	Z1269629865	['Z1269629865', '2,3-dimethoxy-5-[(thiophen-3-yl)sulfamoyl]benzoic acid', 'Z1269629865', '2,3-dimethoxy-5-[(thiophen-3-yl)sulfamoyl]benzoic acid', None]	343.018429	0.7961500000000001	negative	enamdisc	pluskal_enamine_5008_E12_id
UGNVBYORNOYEHW-UHFFFAOYSA-N	UGNVBYORNOYEHW	CCOCC(=O)N1CCC(Oc2cc(Cl)c(Cl)cc2)C1	CCOCC(=O)N1CCC(Oc2cc(Cl)c(Cl)cc2)C1	AKOS033325113	['AKOS033325113', 'Z1417715005', '1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-ethoxyethan-1-one', 'AKOS033325113', '1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-ethoxyethan-1-one', None]	317.058549	2.5471900000000005	positive	enamdisc	pluskal_enamine_5008_E12_id
MEGPDYSLYMMMNE-UHFFFAOYSA-N	MEGPDYSLYMMMNE	CC1(C)CC1C(=O)NCc1csc(-c2ccccc2)n1	CC1(C)CC1C(=O)NCc1csc(-c2ccccc2)n1	AKOS033380523	['AKOS033380523', '2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]cyclopropane-1-carboxamide', 'AKOS033380523', '2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]cyclopropane-1-carboxamide', None]	286.113984	3.037670000000001	positive	enamdisc	pluskal_enamine_5008_E12_id
HAMWTJMINSGVLF-UHFFFAOYSA-N	HAMWTJMINSGVLF	c1cn2ncnc(NC3CCN(CC4CCOC4)CC3)c2c1	c1cn2ncnc(NC3CCN(CC4CCOC4)CC3)c2c1	Z3557581867	['Z3557581867', '1-[(oxolan-3-yl)methyl]-N-{pyrrolo[2,1-f][1,2,4]triazin-4-yl}piperidin-4-amine', 'Z3557581867', '1-[(oxolan-3-yl)methyl]-N-{pyrrolo[2,1-f][1,2,4]triazin-4-yl}piperidin-4-amine', None]	301.19026	1.0472799999999995	positive	enamdisc	pluskal_enamine_5008_E12_id
PEMBVHULWRODOX-UHFFFAOYSA-N	PEMBVHULWRODOX	O=C(CC1CCCNCC1)NCc1ccc[nH]c1=O	O=C(CC1CCCNCC1)NCc1ccc[nH]c1=O	Z2827246352	['Z2827246352', '2-(azepan-4-yl)-N-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]acetamide', 'Z2827246352', '2-(azepan-4-yl)-N-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]acetamide', None]	263.163377	1.6160799999999995	positive	enamdisc	pluskal_enamine_5008_E12_id
FCDXSSVCNRVHRS-UHFFFAOYSA-N	FCDXSSVCNRVHRS	CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1	CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1	AKOS033877263	['AKOS033877263', 'Z2370623715', '1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-N-methylpiperidine-4-sulfonamide', '1-(2,3-dihydro-1-benzofuran-7-sulfonyl)-N-methylpiperidine-4-sulfonamide', 'AKOS033877263', '1-(2,3-dihydro-1-benzofuran-7-sulfonyl)-N-methylpiperidine-4-sulfonamide', None]	360.081364	-0.3013299999999987	both	enamdisc	pluskal_enamine_5008_E12_id
DIESWJDNDZLZHA-UHFFFAOYSA-N	DIESWJDNDZLZHA	O=C(CC1OCCc2ccccc21)NS(=O)(=O)c1ccccc1	O=C(CC1OCCc2ccccc21)NS(=O)(=O)c1ccccc1	Z1215992520	['Z1215992520', 'N-(benzenesulfonyl)-2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetamide', 'Z1215992520', 'N-(benzenesulfonyl)-2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetamide', None]	331.087829	1.97817	both	enamdisc	pluskal_enamine_5008_E12_id
NLQZYHLJIGJMRQ-UHFFFAOYSA-N	NLQZYHLJIGJMRQ	O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CC(=O)N(c2ccccc2F)C1	O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CC(=O)N(c2ccccc2F)C1	AKOS034416668	['AKOS034416668', 'Z510458266', '1-(2-fluorophenyl)-5-oxo-N-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]pyrrolidine-3-carboxamide', '1-(2-fluorophenyl)-5-oxo-N-{4-[(2-oxopyrrolidin-1-yl)methyl]phenyl}pyrrolidine-3-carboxamide', 'AKOS034416668', '1-(2-fluorophenyl)-5-oxo-N-{4-[(2-oxopyrrolidin-1-yl)methyl]phenyl}pyrrolidine-3-carboxamide', None]	395.16452	2.1237699999999995	both	enamdisc	pluskal_enamine_5008_E12_id
CZBHOFQUHVDRCR-UHFFFAOYSA-N	CZBHOFQUHVDRCR	CCN(CC1CCCO1)C(=O)Nc1c(C)cncc1	CCN(CC1CCCO1)C(=O)Nc1c(C)cncc1	Z1560520560	['Z1560520560', '3-ethyl-1-(3-methylpyridin-4-yl)-3-[(oxolan-2-yl)methyl]urea', 'Z1560520560', '3-ethyl-1-(3-methylpyridin-4-yl)-3-[(oxolan-2-yl)methyl]urea', None]	263.163377	1.9875	positive	enamdisc	pluskal_enamine_5008_E13_id
JKVBRLCXYYTGFZ-UHFFFAOYSA-N	JKVBRLCXYYTGFZ	O=C(Nc1cccc(-c2nc(-c3cnccc3)no2)c1)c1ccc(F)cc1	O=C(Nc1cccc(-c2nc(-c3cnccc3)no2)c1)c1ccc(F)cc1	4-fluoro-N-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}benzamide	['4-fluoro-N-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}benzamide']	360.102254	2.9946400000000013	both	enamdisc	pluskal_enamine_5008_E13_id
UTIUNTSLKOCIKC-UHFFFAOYSA-N	UTIUNTSLKOCIKC	Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1	Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1	Z2199932096	['Z2199932096', '11-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-amine', 'Z2199932096', '11-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-amine', None]	331.092538	2.560250000000001	both	enamdisc	pluskal_enamine_5008_E13_id
SBLRIYKEHRJVED-UHFFFAOYSA-N	SBLRIYKEHRJVED	CC1(c2nc(-c3cc(N4CCOCC4)ncc3)no2)CC1	CC1(c2nc(-c3cc(N4CCOCC4)ncc3)no2)CC1	Z1683982508	['Z1683982508', '4-{4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl}morpholine', 'Z1683982508', '4-{4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl}morpholine', None]	286.142976	1.2043599999999994	positive	enamdisc	pluskal_enamine_5008_E13_id
CEWOMGSAYYRGND-UHFFFAOYSA-N	CEWOMGSAYYRGND	Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2cn(C)nc2)c1	Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2cn(C)nc2)c1	Z1065982014	['Z1065982014', '1-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1H-pyrazole-4-sulfonamide', 'Z1065982014', '1-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1H-pyrazole-4-sulfonamide', None]	317.094646	0.98168	both	enamdisc	pluskal_enamine_5008_E13_id
BRYHCYFACGEMJM-UHFFFAOYSA-N	BRYHCYFACGEMJM	CS(=O)(=O)c1ccccc1N1CCCC1c1cnccc1	CS(=O)(=O)c1ccccc1N1CCCC1c1cnccc1	Z165245374	['Z165245374', '3-[1-(2-methanesulfonylphenyl)pyrrolidin-2-yl]pyridine', 'Z165245374', '3-[1-(2-methanesulfonylphenyl)pyrrolidin-2-yl]pyridine', None]	302.108899	2.28327	positive	enamdisc	pluskal_enamine_5008_E13_id
PYDAXGBKTKNCLQ-UHFFFAOYSA-N	PYDAXGBKTKNCLQ	O=C(NC1CCN(C(=O)c2cocc2)CC1)C1CCCN1C(=O)c1ccccc1	O=C(NC1CCN(C(=O)c2cocc2)CC1)C1CCCN1C(=O)c1ccccc1	AKOS034125806	"['AKOS034125806' 'Z301707688'
 '1-benzoyl-N-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide']"	395.184506	2.195779999999999	both	enamdisc	pluskal_enamine_5008_E13_id
IDCYNOCCUVFTFZ-BXUZGUMPSA-N	IDCYNOCCUVFTFZ	Cc1cc(C(=O)N2CCC3(CO)CCCC23)c(Br)s1	Cc1cc(C(=O)N2CC[C@@]3(CO)CCC[C@@H]23)c(Br)s1	AKOS034820524	['AKOS034820524', 'Z2884196989', '[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-(2-bromo-5-methylthiophen-3-yl)methanone', '[(3aS,6aR)-1-(2-bromo-5-methylthiophene-3-carbonyl)-octahydrocyclopenta[b]pyrrol-3a-yl]methanol', 'AKOS034820524', '[(3aS,6aR)-1-(2-bromo-5-methylthiophene-3-carbonyl)-octahydrocyclopenta[b]pyrrol-3a-yl]methanol', None]	343.024162	3.086700000000002	positive	enamdisc	pluskal_enamine_5008_E13_id
YKEKLGRPXQHZNA-UHFFFAOYSA-N	YKEKLGRPXQHZNA	NC1CCCC(C(=O)Nc2cc3c(cc2)nc(N2CCOCC2)s3)C1	NC1CCCC(C(=O)Nc2cc3c(cc2)nc(N2CCOCC2)s3)C1	Z2434023928	['Z2434023928', '3-amino-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide', 'Z2434023928', '3-amino-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide', None]	360.161997	1.3992599999999993	both	enamdisc	pluskal_enamine_5008_E14_id
FIQNVABDXPCVMD-UHFFFAOYSA-N	FIQNVABDXPCVMD	O=S(=O)(c1c(F)ccc(Cl)c1)N1CCCC(c2ncc[nH]2)C1	O=S(=O)(c1c(F)ccc(Cl)c1)N1CCCC(c2ncc[nH]2)C1	1-(5-chloro-2-fluorobenzenesulfonyl)-3-(1H-imidazol-2-yl)piperidine	['1-(5-chloro-2-fluorobenzenesulfonyl)-3-(1H-imidazol-2-yl)piperidine']	343.055754	2.60778	both	enamdisc	pluskal_enamine_5008_E14_id
PFFISRGUEZWIFC-UHFFFAOYSA-N	PFFISRGUEZWIFC	Cn1cnc2c1c(=O)n(CC(=O)N1CCCCC1Cc1ccccc1)c(=O)n2C	Cn1cnc2c1c(=O)n(CC(=O)N1CCCCC1Cc1ccccc1)c(=O)n2C	AKOS034778995	['AKOS034778995', 'Z991603908', '1-[2-(2-Benzylpiperidin-1-yl)-2-oxoethyl]-3,7-dimethylpurine-2,6-dione', '1-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'AKOS034778995', '1-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', None]	395.19574	2.37415	positive	enamdisc	pluskal_enamine_5008_E14_id
GSJSFVPIOKIYLT-UHFFFAOYSA-N	GSJSFVPIOKIYLT	Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O	Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O	Z2996681750	['Z2996681750', '4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', 'Z2996681750', '4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', None]	302.126657	1.63049	both	enamdisc	pluskal_enamine_5008_E14_id
CVFRPLGSXXAVPD-UHFFFAOYSA-N	CVFRPLGSXXAVPD	CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1	CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1	Z3063545218	['Z3063545218', 'N-(2-{1-[2-(1H-imidazol-2-yl)phenyl]-N-methylformamido}ethyl)acetamide', 'Z3063545218', 'N-(2-{1-[2-(1H-imidazol-2-yl)phenyl]-N-methylformamido}ethyl)acetamide', None]	286.142976	0.8500699999999992	both	enamdisc	pluskal_enamine_5008_E14_id
PDNIKDGAIGQWBM-UHFFFAOYSA-N	PDNIKDGAIGQWBM	Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1	Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1	Z1571963730	['Z1571963730', '3-(difluoromethoxy)-N-(3-methyl-1H-indazol-6-yl)benzamide', 'Z1571963730', '3-(difluoromethoxy)-N-(3-methyl-1H-indazol-6-yl)benzamide', None]	317.097583	2.34416	both	enamdisc	pluskal_enamine_5008_E14_id
XEVAKTQSFNLGOB-CMPLNLGQSA-N	XEVAKTQSFNLGOB	COC1CC(c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1	CO[C@H]1C[C@H](c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1	Z1754413054	['Z1754413054', '2-[(2R,4S)-4-methoxy-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole', 'Z1754413054', '2-[(2R,4S)-4-methoxy-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole', None]	331.110296	1.6843799999999998	positive	enamdisc	pluskal_enamine_5008_E14_id
ADMSPRCXXNLVRZ-UHFFFAOYSA-N	ADMSPRCXXNLVRZ	CCNC(=O)N1CCCC(c2nnc3CCCn32)C1	CCNC(=O)N1CCCC(c2nnc3CCCn32)C1	Z643347690	['Z643347690', 'N-ethyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine-1-carboxamide', 'Z643347690', 'N-ethyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine-1-carboxamide', None]	263.17461	1.02378	positive	enamdisc	pluskal_enamine_5008_E14_id
UKXZHMNQVSSMGG-UHFFFAOYSA-N	UKXZHMNQVSSMGG	CC1c2ccccc2CCN1c1nc(C#N)c(C(F)(F)F)cc1	CC1c2ccccc2CCN1c1nc(C#N)c(C(F)(F)F)cc1	Z1999996716	['Z1999996716', '6-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile', 'Z1999996716', '6-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile', None]	317.113982	3.496330000000002	positive	enamdisc	pluskal_enamine_5008_E15_id
TVHYUAXYEZDMFA-QMMMGPOBSA-N	TVHYUAXYEZDMFA	CC(NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1	C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1	6-oxo-N-[(2S)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-5-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide	['6-oxo-N-[(2S)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-5-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide']	331.114376	1.92487	both	enamdisc	pluskal_enamine_5008_E15_id
KSRJLCUHHMEYSD-UHFFFAOYSA-N	KSRJLCUHHMEYSD	COc1cc(N2CCN(C(=O)C3CC(=O)N(CC(C)C)C3)CC2)ncc1	COc1cc(N2CCN(C(=O)C3CC(=O)N(CC(C)C)C3)CC2)ncc1	AKOS033068186	['AKOS033068186', '4-[4-(4-methoxypyridin-2-yl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one', 'AKOS033068186', '4-[4-(4-methoxypyridin-2-yl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one', None]	360.216141	0.4002800000000013	both	enamdisc	pluskal_enamine_5008_E15_id
KVLOOWPGPYDNJM-UHFFFAOYSA-N	KVLOOWPGPYDNJM	CC1CCc2c(cc(C(=O)NS(=O)(=O)CC3CCCO3)s2)C1	CC1CCc2c(cc(C(=O)NS(=O)(=O)CC3CCCO3)s2)C1	Z1638049564	['Z1638049564', '5-methyl-N-[(oxolan-2-yl)methanesulfonyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide', 'Z1638049564', '5-methyl-N-[(oxolan-2-yl)methanesulfonyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide', None]	343.0912	1.94737	both	enamdisc	pluskal_enamine_5008_E15_id
DANAFTGCSJQAHL-UHFFFAOYSA-N	DANAFTGCSJQAHL	Cc1nn(C)c(N2CCCC(NC(=O)c3cnc4c(c3)cnn4C(C)C)C2=O)c1	Cc1nn(C)c(N2CCCC(NC(=O)c3cnc4c(c3)cnn4C(C)C)C2=O)c1	Z1276234948	['Z1276234948', 'N-[1-(1,3-dimethyl-1H-pyrazol-5-yl)-2-oxopiperidin-3-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'Z1276234948', 'N-[1-(1,3-dimethyl-1H-pyrazol-5-yl)-2-oxopiperidin-3-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	395.206973	1.0610699999999995	both	enamdisc	pluskal_enamine_5008_E15_id
KKPUUVILVYUSIE-UHFFFAOYSA-N	KKPUUVILVYUSIE	Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1	Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1	Z2996682302	['Z2996682302', '4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', 'Z2996682302', '4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', None]	302.126657	1.63049	positive	enamdisc	pluskal_enamine_5008_E15_id
GZKWFOBYJSIMFS-UHFFFAOYSA-N	GZKWFOBYJSIMFS	Cc1nc(CNC(=O)N2CCCC2c2ccccc2)no1	Cc1nc(CNC(=O)N2CCCC2c2ccccc2)no1	AKOS033235553	['AKOS033235553', 'Z1283790650', 'N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylpyrrolidine-1-carboxamide', 'AKOS033235553', 'N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylpyrrolidine-1-carboxamide', None]	286.142976	2.2605900000000005	positive	enamdisc	pluskal_enamine_5008_E15_id
ZBIWVTFOMUQODN-ZETCQYMHSA-N	ZBIWVTFOMUQODN	O=C(O)C(O)CNS(=O)(=O)c1cncc(F)c1	O=C(O)[C@@H](O)CNS(=O)(=O)c1cncc(F)c1	Z1738570293	['Z1738570293', '(2S)-3-(5-fluoropyridine-3-sulfonamido)-2-hydroxypropanoic acid', 'Z1738570293', '(2S)-3-(5-fluoropyridine-3-sulfonamido)-2-hydroxypropanoic acid', None]	264.021621	-1.1635099999999996	negative	enamdisc	pluskal_enamine_5008_E15_id
WPMFEMBMSFMQIZ-UHFFFAOYSA-N	WPMFEMBMSFMQIZ	CN1CCCC(c2nc(-c3nscc3)no2)C1=O	CN1CCCC(c2nc(-c3nscc3)no2)C1=O	Z2899205735	['Z2899205735', '1-methyl-3-[3-(1,2-thiazol-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one', 'Z2899205735', '1-methyl-3-[3-(1,2-thiazol-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one', None]	264.068097	1.09417	positive	enamdisc	pluskal_enamine_5008_E16_id
ZCDURNOPHJFYKZ-UHFFFAOYSA-N	ZCDURNOPHJFYKZ	COc1c(OC)cc(C(=O)NC2(c3ccccc3F)COC2)cc1	COc1c(OC)cc(C(=O)NC2(c3ccccc3F)COC2)cc1	AKOS034099958	"['AKOS034099958' 'Z2963432292'
 'N-[3-(2-fluorophenyl)oxetan-3-yl]-3,4-dimethoxybenzamide']"	331.121986	1.4641599999999997	positive	enamdisc	pluskal_enamine_5008_E16_id
CJKZHXCTIAEGAP-UHFFFAOYSA-N	CJKZHXCTIAEGAP	CC(NC(=O)N1CCOCC1)c1nc(-c2ccccc2)cs1	CC(NC(=O)N1CCOCC1)c1nc(-c2ccccc2)cs1	Z1149177860	['Z1149177860', 'N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]morpholine-4-carboxamide', 'Z1149177860', 'N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]morpholine-4-carboxamide', None]	317.119798	2.4781700000000004	positive	enamdisc	pluskal_enamine_5008_E16_id
SSWWRHADJAAFOY-UHFFFAOYSA-N	SSWWRHADJAAFOY	CN1CCOC2CN(C(=O)c3ccc4cc[nH]c4n3)CC21	CN1CCOC2CN(C(=O)c3ccc4cc[nH]c4n3)CC21	Z1623381515	['Z1623381515', '4-methyl-6-{1H-pyrrolo[2,3-b]pyridine-6-carbonyl}-octahydropyrrolo[3,4-b][1,4]oxazine', 'Z1623381515', '4-methyl-6-{1H-pyrrolo[2,3-b]pyridine-6-carbonyl}-octahydropyrrolo[3,4-b][1,4]oxazine', None]	286.142976	0.2347699999999995	positive	enamdisc	pluskal_enamine_5008_E16_id
HCJDUTYBBLAIPF-UHFFFAOYSA-N	HCJDUTYBBLAIPF	O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1	O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1	Z2897021085	['Z2897021085', '2-(1-{3-[2-(trifluoromethyl)phenyl]propanoyl}piperidin-3-yl)acetic acid', 'Z2897021085', '2-(1-{3-[2-(trifluoromethyl)phenyl]propanoyl}piperidin-3-yl)acetic acid', None]	343.139528	3.241880000000002	both	enamdisc	pluskal_enamine_5008_E16_id
IJZFSLYFCOPUGU-UHFFFAOYSA-N	IJZFSLYFCOPUGU	CC1(C)C(=O)Nc2c1cc(C(=O)NC1CCC(O)CC1)cc2	CC1(C)C(=O)Nc2c1cc(C(=O)NC1CCC(O)CC1)cc2	Z1507464431	['Z1507464431', '3,3-dimethyl-2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-indole-5-carboxamide', 'Z1507464431', '3,3-dimethyl-2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-indole-5-carboxamide', None]	302.163043	1.4595699999999994	both	enamdisc	pluskal_enamine_5008_E16_id
FXWIPZAABAEBHT-UHFFFAOYSA-N	FXWIPZAABAEBHT	O=C(Nc1nn(-c2ncccc2Cl)cc1)C1CCCN1C(=O)c1ccncc1	O=C(Nc1nn(-c2ncccc2Cl)cc1)C1CCCN1C(=O)c1ccncc1	N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide	['N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide']	396.110151	1.93367	positive	enamdisc	pluskal_enamine_5008_E16_id
XMRZKJOQLQSEOA-UHFFFAOYSA-N	XMRZKJOQLQSEOA	COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1	COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1	AKOS033926202	"['AKOS033926202' 'Z2482926990'
 '2-(3,5-Dimethoxyphenyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetic acid']"	361.163771	1.3115699999999997	both	enamdisc	pluskal_enamine_5008_E16_id
NCEFXARGONZTPZ-UHFFFAOYSA-N	NCEFXARGONZTPZ	O=C(NCCc1cn2ncc(Cl)c2nc1)N1CC(C2CCCCC2)C1	O=C(NCCc1cn2ncc(Cl)c2nc1)N1CC(C2CCCCC2)C1	Z2308755752	['Z2308755752', 'N-(2-{3-chloropyrazolo[1,5-a]pyrimidin-6-yl}ethyl)-3-cyclohexylazetidine-1-carboxamide', 'Z2308755752', 'N-(2-{3-chloropyrazolo[1,5-a]pyrimidin-6-yl}ethyl)-3-cyclohexylazetidine-1-carboxamide', None]	361.166938	2.8779800000000018	both	enamdisc	pluskal_enamine_5008_E17_id
FLPQTFAEGFSPRS-UHFFFAOYSA-N	FLPQTFAEGFSPRS	CC(=O)N1CCc2ccccc2C1CC(=O)N1CC(C)(O)C1	CC(=O)N1CCc2ccccc2C1CC(=O)N1CC(C)(O)C1	AKOS033641467	['AKOS033641467', 'Z1875139179', '2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone', '2-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)ethan-1-one', 'AKOS033641467', '2-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)ethan-1-one', None]	302.163043	1.00618	positive	enamdisc	pluskal_enamine_5008_E17_id
VSLWFLGXQSTGGE-UHFFFAOYSA-N	VSLWFLGXQSTGGE	O=C(Nc1ncc(C2CCC2)cc1)N1CCC(O)(C(F)(F)F)CC1	O=C(Nc1ncc(C2CCC2)cc1)N1CCC(O)(C(F)(F)F)CC1	Z2295334535	['Z2295334535', 'N-(5-cyclobutylpyridin-2-yl)-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide', 'Z2295334535', 'N-(5-cyclobutylpyridin-2-yl)-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide', None]	343.150762	2.834880000000001	both	enamdisc	pluskal_enamine_5008_E17_id
LMDYWBVYNCFDQY-UHFFFAOYSA-N	LMDYWBVYNCFDQY	CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1	CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1	AKOS031852953	['AKOS031852953', 'Z2166775160', '1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-2-ethyl-4-methyl-1,4-diazepane', 'AKOS031852953', '1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-2-ethyl-4-methyl-1,4-diazepane', None]	317.123169	1.6473100000000005	positive	enamdisc	pluskal_enamine_5008_E17_id
MHHHKLTUXNUYTQ-UHFFFAOYSA-N	MHHHKLTUXNUYTQ	CC(C)(C)c1ccc(CNCC2(O)CCS(=O)(=O)CC2)s1	CC(C)(C)c1ccc(CNCC2(O)CCS(=O)(=O)CC2)s1	4-({[(5-tert-butylthiophen-2-yl)methyl]amino}methyl)-4-hydroxy-1lambda6-thiane-1,1-dione	['4-({[(5-tert-butylthiophen-2-yl)methyl]amino}methyl)-4-hydroxy-1lambda6-thiane-1,1-dione']	331.127586	1.96548	both	enamdisc	pluskal_enamine_5008_E17_id
UMSMLSJMIRCOAJ-UHFFFAOYSA-N	UMSMLSJMIRCOAJ	Cc1c(NC(=O)c2cn(C(C)C)nc2)cc(C(N)=O)cc1	Cc1c(NC(=O)c2cn(C(C)C)nc2)cc(C(N)=O)cc1	AKOS033596554	['AKOS033596554', 'Z1816110537', 'N-(5-carbamoyl-2-methylphenyl)-1-propan-2-ylpyrazole-4-carboxamide', 'N-(5-carbamoyl-2-methylphenyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', 'AKOS033596554', 'N-(5-carbamoyl-2-methylphenyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', None]	286.142976	1.5788799999999998	both	enamdisc	pluskal_enamine_5008_E17_id
LRSNCXDOTSBQRQ-UHFFFAOYSA-N	LRSNCXDOTSBQRQ	Cn1cc(C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c(C(F)F)n1	Cn1cc(C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c(C(F)F)n1	AKOS033388467	['AKOS033388467', '2-(4-chlorophenyl)-1-{4-[3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl}ethan-1-one', 'AKOS033388467', '2-(4-chlorophenyl)-1-{4-[3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl}ethan-1-one', None]	396.11646	2.374070000000001	both	enamdisc	pluskal_enamine_5008_E17_id
NFKBBTBLPFIMOV-YFKPBYRVSA-N	NFKBBTBLPFIMOV	COC(=O)C(C)NC(=O)c1nc2c(cc1)[nH]c(=O)[nH]2	COC(=O)[C@H](C)NC(=O)c1nc2c(cc1)[nH]c(=O)[nH]2	methyl (2S)-2-({2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}formamido)propanoate	['methyl (2S)-2-({2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}formamido)propanoate']	264.085855	-0.0407400000000003	both	enamdisc	pluskal_enamine_5008_E17_id
QQNSBQVKTFGXJS-UHFFFAOYSA-N	QQNSBQVKTFGXJS	NC(=O)NC1CCN(Cc2nc(-c3cc4c(cc3)OCO4)no2)C1	NC(=O)NC1CCN(Cc2nc(-c3cc4c(cc3)OCO4)no2)C1	Z1542784920	['Z1542784920', '(1-{[3-(1,3-dioxaindan-5-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl)urea', 'Z1542784920', '(1-{[3-(1,3-dioxaindan-5-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl)urea', None]	331.128054	-0.6516499999999998	positive	enamdisc	pluskal_enamine_5008_E18_id
QQDXPCLQQIOWKO-UHFFFAOYSA-N	QQDXPCLQQIOWKO	Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1	Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1	AKOS034599405	['AKOS034599405', 'Z809596496', 'N-[2-[(2-imidazol-1-ylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide', '2-[(3,5-dimethylphenyl)formamido]-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}acetamide', 'AKOS034599405', '2-[(3,5-dimethylphenyl)formamido]-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}acetamide', None]	362.174276	2.1264899999999995	both	enamdisc	pluskal_enamine_5008_E18_id
BEHDNQLSYYXNCQ-UHFFFAOYSA-N	BEHDNQLSYYXNCQ	CC(c1cc(O)ccc1)N(C)C(=O)c1cn(C(C)(C)C)nn1	CC(c1cc(O)ccc1)N(C)C(=O)c1cn(C(C)(C)C)nn1	Z1840333921	['Z1840333921', '1-tert-butyl-N-[1-(3-hydroxyphenyl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide', 'Z1840333921', '1-tert-butyl-N-[1-(3-hydroxyphenyl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide', None]	302.174276	2.00007	both	enamdisc	pluskal_enamine_5008_E18_id
INNWJPUPYMLLMN-UHFFFAOYSA-N	INNWJPUPYMLLMN	COc1cccc(C(=O)N2CCN(c3nnc(C(F)(F)F)cc3)CC2)c1OC	COc1cccc(C(=O)N2CCN(c3nnc(C(F)(F)F)cc3)CC2)c1OC	AKOS033427165	['AKOS033427165', 'Z1558737658', '3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-6-(trifluoromethyl)pyridazine', 'AKOS033427165', '3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-6-(trifluoromethyl)pyridazine', None]	396.140925	1.06015	both	enamdisc	pluskal_enamine_5008_E18_id
LKDNDLPZRLACQP-UHFFFAOYSA-N	LKDNDLPZRLACQP	CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1	CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1	Z1724566497	['Z1724566497', '2-[1-[2-(furan-3-yl)acetyl]piperidin-4-yl]-N-methylacetamide', '2-{1-[2-(furan-3-yl)acetyl]piperidin-4-yl}-N-methylacetamide', 'Z1724566497', '2-{1-[2-(furan-3-yl)acetyl]piperidin-4-yl}-N-methylacetamide', None]	264.147393	1.1420899999999994	positive	enamdisc	pluskal_enamine_5008_E18_id
ADXXYJQVINFUJD-UHFFFAOYSA-N	ADXXYJQVINFUJD	OC1(Cn2ccnn2)CCN(c2nc3c(cccc3F)o2)CC1	OC1(Cn2ccnn2)CCN(c2nc3c(cccc3F)o2)CC1	Z2052198847	['Z2052198847', '1-(4-fluoro-1,3-benzoxazol-2-yl)-4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-4-ol', 'Z2052198847', '1-(4-fluoro-1,3-benzoxazol-2-yl)-4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-4-ol', None]	317.128803	0.7808699999999995	both	enamdisc	pluskal_enamine_5008_E18_id
ZGTJXKKWYHQBIE-UHFFFAOYSA-N	ZGTJXKKWYHQBIE	CNC(C)Cc1noc(-c2cc3c(cc2)NC(=O)CC3)n1	CNC(C)Cc1noc(-c2cc3c(cc2)NC(=O)CC3)n1	6-{3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl}-1,2,3,4-tetrahydroquinolin-2-one	['6-{3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl}-1,2,3,4-tetrahydroquinolin-2-one']	286.142976	0.9016499999999996	positive	enamdisc	pluskal_enamine_5008_E18_id
BJQICNJNSVUDEB-UHFFFAOYSA-N	BJQICNJNSVUDEB	CC(C)C(=O)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1	CC(C)C(=O)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1	Z409665800	['Z409665800', '4-(2-methylpropanoyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide', 'Z409665800', '4-(2-methylpropanoyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide', None]	343.150762	2.6021800000000006	both	enamdisc	pluskal_enamine_5008_E18_id
RMDUKXWFRWPFKB-UHFFFAOYSA-N	RMDUKXWFRWPFKB	O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1	O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1	AKOS033955057	['AKOS033955057', '7-{thieno[3,2-d]pyrimidine-4-carbonyl}-7-azabicyclo[2.2.1]heptane-2-carboxylic acid', 'AKOS033955057', '7-{thieno[3,2-d]pyrimidine-4-carbonyl}-7-azabicyclo[2.2.1]heptane-2-carboxylic acid', None]	303.067762	1.28587	both	enamdisc	pluskal_enamine_5008_E19_id
PWEOTXWOGBAZBZ-UHFFFAOYSA-N	PWEOTXWOGBAZBZ	NC(=O)c1c2CCCN(C(=O)c3c4ncccc4ccc3)c2ccc1	NC(=O)c1c2CCCN(C(=O)c3c4ncccc4ccc3)c2ccc1	1-(quinoline-8-carbonyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide	['1-(quinoline-8-carbonyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide']	331.132077	1.95354	positive	enamdisc	pluskal_enamine_5008_E19_id
NKKOMLHVQIFJLS-UHFFFAOYSA-N	NKKOMLHVQIFJLS	Cc1cn(C2CCN(C(=O)N3CCOCC3)C2)nc1	Cc1cn(C2CCN(C(=O)N3CCOCC3)C2)nc1	AKOS031858771	"['AKOS031858771' 'F6607-2093' 'Z2170340783'
 '4-[3-(4-methyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]morpholine']"	264.158626	0.8358099999999999	positive	enamdisc	pluskal_enamine_5008_E19_id
IHTXABYTEXUFQO-UHFFFAOYSA-N	IHTXABYTEXUFQO	CN(CC1CCCCC1)C(=O)c1nnc(C(C)(C)S(C)(=O)=O)o1	CN(CC1CCCCC1)C(=O)c1nnc(C(C)(C)S(C)(=O)=O)o1	N-(cyclohexylmethyl)-5-(2-methanesulfonylpropan-2-yl)-N-methyl-1,3,4-oxadiazole-2-carboxamide	['N-(cyclohexylmethyl)-5-(2-methanesulfonylpropan-2-yl)-N-methyl-1,3,4-oxadiazole-2-carboxamide']	343.156577	1.89218	positive	enamdisc	pluskal_enamine_5008_E19_id
UGHRIKFCSVBRKV-UHFFFAOYSA-N	UGHRIKFCSVBRKV	CCc1c2c(=O)n(C)c(=O)n(C)c2ncc1C(=O)N1CCC1c1cc(F)ccc1	CCc1c2c(=O)n(C)c(=O)n(C)c2ncc1C(=O)N1CCC1c1cc(F)ccc1	Z1510212934	['Z1510212934', '5-ethyl-6-[2-(3-fluorophenyl)azetidine-1-carbonyl]-1,3-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione', 'Z1510212934', '5-ethyl-6-[2-(3-fluorophenyl)azetidine-1-carbonyl]-1,3-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione', None]	396.159769	3.1281300000000014	positive	enamdisc	pluskal_enamine_5008_E19_id
WNXPNODZGDLOPH-UHFFFAOYSA-N	WNXPNODZGDLOPH	O=C(O)CCN(CC1CCCO1)C(=O)c1cc2c(cc1)[nH]nc2	O=C(O)CCN(CC1CCCO1)C(=O)c1cc2c(cc1)[nH]nc2	Z1665200719	['Z1665200719', '3-[1-(1H-indazol-5-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', 'Z1665200719', '3-[1-(1H-indazol-5-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', None]	317.137556	1.1756699999999998	both	enamdisc	pluskal_enamine_5008_E19_id
KBGCVOLGFJHJCE-WBVHZDCISA-N	KBGCVOLGFJHJCE	O=C(N1CCc2ccccc2C1)C12CNCC1CCOC2	O=C(N1CCc2ccccc2C1)[C@]12CNC[C@H]1CCOC2	rac-2-[(3aR,7aR)-octahydropyrano[3,4-c]pyrrole-3a-carbonyl]-1,2,3,4-tetrahydroisoquinoline	['rac-2-[(3aR,7aR)-octahydropyrano[3,4-c]pyrrole-3a-carbonyl]-1,2,3,4-tetrahydroisoquinoline']	286.168128	1.0879799999999995	positive	enamdisc	pluskal_enamine_5008_E19_id
SQIIXZDMNCBKKY-UHFFFAOYSA-N	SQIIXZDMNCBKKY	Cn1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1C1CC1	Cn1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1C1CC1	AKOS030851516	['AKOS030851516', '5-cyclopropyl-1-methyl-N-[3-(pyrrolidin-1-yl)quinoxalin-2-yl]-1H-pyrazole-3-carboxamide', 'AKOS030851516', '5-cyclopropyl-1-methyl-N-[3-(pyrrolidin-1-yl)quinoxalin-2-yl]-1H-pyrazole-3-carboxamide', None]	362.185509	1.7941399999999994	positive	enamdisc	pluskal_enamine_5008_E19_id
HZACTYYYKMXDJQ-UHFFFAOYSA-N	HZACTYYYKMXDJQ	CC(C)C(CN(C)C)NC(=O)c1nncc2ccccc12	CC(C)C(CN(C)C)NC(=O)c1nncc2ccccc12	N-[1-(dimethylamino)-3-methylbutan-2-yl]phthalazine-1-carboxamide	['N-[1-(dimethylamino)-3-methylbutan-2-yl]phthalazine-1-carboxamide']	286.179361	1.46267	positive	enamdisc	pluskal_enamine_5008_E20_id
DBSVBCGISDGGDC-CYBMUJFWSA-N	DBSVBCGISDGGDC	Cn1c(N2CCC(Nc3nccc(-c4ccccc4F)n3)C2)cc(=O)n(C)c1=O	Cn1c(N2CC[C@@H](Nc3nccc(-c4ccccc4F)n3)C2)cc(=O)n(C)c1=O	6-[(3R)-3-{[4-(2-fluorophenyl)pyrimidin-2-yl]amino}pyrrolidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione	['6-[(3R)-3-{[4-(2-fluorophenyl)pyrimidin-2-yl]amino}pyrrolidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione']	396.171002	2.02944	positive	enamdisc	pluskal_enamine_5008_E20_id
CUOAKLKLRDVAAP-UHFFFAOYSA-N	CUOAKLKLRDVAAP	CN(C)C(=O)Cn1cc(NC(=O)C2CC2(C)C)cn1	CN(C)C(=O)Cn1cc(NC(=O)C2CC2(C)C)cn1	AKOS033380768	['AKOS033380768', 'Z1498086571', 'N-{1-[(dimethylcarbamoyl)methyl]-1H-pyrazol-4-yl}-2,2-dimethylcyclopropane-1-carboxamide', 'AKOS033380768', 'N-{1-[(dimethylcarbamoyl)methyl]-1H-pyrazol-4-yl}-2,2-dimethylcyclopropane-1-carboxamide', None]	264.158626	0.5752899999999994	both	enamdisc	pluskal_enamine_5008_E20_id
ZKSKYDLRAADEKZ-UHFFFAOYSA-N	ZKSKYDLRAADEKZ	CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1	CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1	Z1102106568	['Z1102106568', 'N-methyl-5-{4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl}pyridine-2-carboxamide', 'Z1102106568', 'N-methyl-5-{4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl}pyridine-2-carboxamide', None]	343.16444	0.47678	positive	enamdisc	pluskal_enamine_5008_E20_id
OUCHFPPWAJSQHF-UHFFFAOYSA-N	OUCHFPPWAJSQHF	CC(O)C(=O)N1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CC1	CC(O)C(=O)N1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CC1	Z1553024172	['Z1553024172', '1-{4-[1-(4-fluorophenyl)cyclohexanecarbonyl]piperazin-1-yl}-2-hydroxypropan-1-one', 'Z1553024172', '1-{4-[1-(4-fluorophenyl)cyclohexanecarbonyl]piperazin-1-yl}-2-hydroxypropan-1-one', None]	362.200571	2.02449	both	enamdisc	pluskal_enamine_5008_E20_id
OYPNATHOZFOTKZ-UHFFFAOYSA-N	OYPNATHOZFOTKZ	Cc1cc2c(cc1C)OC(C(=O)N1CCCC(C(=O)O)C1)C2	Cc1cc2c(cc1C)OC(C(=O)N1CCCC(C(=O)O)C1)C2	AKOS025465483	['AKOS025465483', 'Z1443622025', '1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid', 'AKOS025465483', '1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid', None]	303.147058	1.3036	both	enamdisc	pluskal_enamine_5008_E20_id
OWNXSSJICGYTJL-UHFFFAOYSA-N	OWNXSSJICGYTJL	Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1	Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1	AKOS005429238	"['AKOS005429238'
 '1-(2-fluorobenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide']"	331.13322	2.1229900000000006	both	enamdisc	pluskal_enamine_5008_E20_id
XAFYAXVCWCNAOM-UHFFFAOYSA-N	XAFYAXVCWCNAOM	CCN1CCCC1CNC(=O)c1noc(-c2ccccc2F)c1	CCN1CCCC1CNC(=O)c1noc(-c2ccccc2F)c1	AKOS034255588	"['AKOS034255588' 'Z373664912'
 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluorophenyl)-1,2-oxazole-3-carboxamide']"	317.153955	2.26007	positive	enamdisc	pluskal_enamine_5008_E20_id
DIKQGQPKMDNDJZ-UHFFFAOYSA-N	DIKQGQPKMDNDJZ	CC(=O)NC1CCC(NCc2cc3c(cc2)n(C)c(=O)o3)CC1	CC(=O)NC1CCC(NCc2cc3c(cc2)n(C)c(=O)o3)CC1	N-(4-{[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)methyl]amino}cyclohexyl)acetamide	['N-(4-{[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)methyl]amino}cyclohexyl)acetamide']	317.173942	2.08516	positive	enamdisc	pluskal_enamine_5008_E21_id
SMPRKSKRWSVXMF-UHFFFAOYSA-N	SMPRKSKRWSVXMF	O=C(Nc1cn(CCN2CCOCC2)nc1)c1noc(C2CC2)c1	O=C(Nc1cn(CCN2CCOCC2)nc1)c1noc(C2CC2)c1	AKOS033049541	['AKOS033049541', '5-cyclopropyl-N-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1,2-oxazole-3-carboxamide', 'AKOS033049541', '5-cyclopropyl-N-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1,2-oxazole-3-carboxamide', None]	331.16444	0.84297	positive	enamdisc	pluskal_enamine_5008_E21_id
YLDGSJQZZJSYCY-GFCCVEGCSA-N	YLDGSJQZZJSYCY	Cc1nccc(N2CCN(C(=O)C3CCCC(=O)N3)CC2)n1	Cc1nccc(N2CCN(C(=O)[C@H]3CCCC(=O)N3)CC2)n1	Z1997388556	['Z1997388556', '(6R)-6-[4-(2-methylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-2-one', 'Z1997388556', '(6R)-6-[4-(2-methylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-2-one', None]	303.169525	-0.3329999999999984	both	enamdisc	pluskal_enamine_5008_E21_id
CNZYKEWOICWVJM-NQIIRXRSSA-N	CNZYKEWOICWVJM	COc1ccc(-c2c(CN3CC(CN)C(c4ccccc4)C3)cn[nH]2)cc1	COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1	Z2445061922	['Z2445061922', '1-[(3R,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-phenylpyrrolidin-3-yl]methanamine', 'Z2445061922', '1-[(3R,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-phenylpyrrolidin-3-yl]methanamine', None]	362.210661	2.3077499999999995	positive	enamdisc	pluskal_enamine_5008_E21_id
GBRVDGXIBWNUOR-UHFFFAOYSA-N	GBRVDGXIBWNUOR	O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CCc2nnnn2CC1	O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CCc2nnnn2CC1	Z2477891687	['Z2477891687', 'N-[1-(3-phenylpropanoyl)piperidin-4-yl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-7-carboxamide', 'Z2477891687', 'N-[1-(3-phenylpropanoyl)piperidin-4-yl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-7-carboxamide', None]	396.227374	1.2561799999999983	both	enamdisc	pluskal_enamine_5008_E21_id
YCRBXTKUPLYPHE-UHFFFAOYSA-N	YCRBXTKUPLYPHE	CCC(CC)(CNC(=O)N1CCC(C)(C(=O)O)C1)OC	CCC(CC)(CNC(=O)N1CCC(C)(C(=O)O)C1)OC	AKOS026794326	['AKOS026794326', 'Z2353375425', '1-[(2-ethyl-2-methoxybutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid', 'AKOS026794326', '1-[(2-ethyl-2-methoxybutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid', None]	286.189257	1.6978	both	enamdisc	pluskal_enamine_5008_E21_id
DLNALZLZQYNXLQ-MFKMUULPSA-N	DLNALZLZQYNXLQ	Cc1c(NC(=O)C23CNCC2CCOC3)cnn1C	Cc1c(NC(=O)[C@]23CNC[C@H]2CCOC3)cnn1C	rac-(3aR,7aR)-N-(1,5-dimethyl-1H-pyrazol-4-yl)-octahydropyrano[3,4-c]pyrrole-3a-carboxamide	['rac-(3aR,7aR)-N-(1,5-dimethyl-1H-pyrazol-4-yl)-octahydropyrano[3,4-c]pyrrole-3a-carboxamide']	264.158626	-0.1421999999999994	positive	enamdisc	pluskal_enamine_5008_E21_id
BDMGCLMCZJZTEF-UHFFFAOYSA-N	BDMGCLMCZJZTEF	COc1c(C(=O)N2CCN(c3cc(F)ccc3)CC2C)ncc(C)c1	COc1c(C(=O)N2CCN(c3cc(F)ccc3)CC2C)ncc(C)c1	AKOS033802470	['AKOS033802470', 'Z2210140864', '[4-(3-Fluorophenyl)-2-methylpiperazin-1-yl]-(3-methoxy-5-methylpyridin-2-yl)methanone', '4-(3-fluorophenyl)-1-(3-methoxy-5-methylpyridine-2-carbonyl)-2-methylpiperazine', 'AKOS033802470', '4-(3-fluorophenyl)-1-(3-methoxy-5-methylpyridine-2-carbonyl)-2-methylpiperazine', None]	343.169605	1.93618	positive	enamdisc	pluskal_enamine_5008_E21_id
DOVQKVKSOIPYHH-UHFFFAOYSA-N	DOVQKVKSOIPYHH	Cc1ccc(C(=O)NCC2(O)CCCCCC2)n1C	Cc1ccc(C(=O)NCC2(O)CCCCCC2)n1C	AKOS013769978	['AKOS013769978', 'Z1229978598', 'N-[(1-hydroxycycloheptyl)methyl]-1,5-dimethylpyrrole-2-carboxamide', 'N-[(1-hydroxycycloheptyl)methyl]-1,5-dimethyl-1H-pyrrole-2-carboxamide', 'AKOS013769978', 'N-[(1-hydroxycycloheptyl)methyl]-1,5-dimethyl-1H-pyrrole-2-carboxamide', None]	264.183778	2.0392	positive	enamdisc	pluskal_enamine_5008_E22_id
VTRSXHCSNOORJD-HNNXBMFYSA-N	VTRSXHCSNOORJD	NC(=O)C1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1	NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1	Z3335559718	['Z3335559718', '(3S)-2-[3-(5-amino-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'Z3335559718', '(3S)-2-[3-(5-amino-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	363.144373	-0.4378499999999996	both	enamdisc	pluskal_enamine_5008_E22_id
AYWYPVJKWWQKCH-UWWPHRKUSA-N	AYWYPVJKWWQKCH	COc1ccc(C2CC2C(=O)N2CCC(C)OC(C)C2)cc1	COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1	(2RS,7SR)-4-[(1RS&,2RS&)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-2,7-dimethyl-1,4-oxazepane	['(2RS,7SR)-4-[(1RS&,2RS&)-2-(4-methoxyphenyl)cyclopropanecarbonyl]-2,7-dimethyl-1,4-oxazepane']	303.183444	2.307480000000001	positive	enamdisc	pluskal_enamine_5008_E22_id
SZCAOELVJHGUHQ-UHFFFAOYSA-N	SZCAOELVJHGUHQ	COc1c(F)c2c(cc1)c(NC1CCOC3(CCCC3)C1)ncn2	COc1c(F)c2c(cc1)c(NC1CCOC3(CCCC3)C1)ncn2	Z1989820718	['Z1989820718', '8-fluoro-7-methoxy-N-{6-oxaspiro[4.5]decan-9-yl}quinazolin-4-amine', 'Z1989820718', '8-fluoro-7-methoxy-N-{6-oxaspiro[4.5]decan-9-yl}quinazolin-4-amine', None]	331.169605	2.4097600000000003	both	enamdisc	pluskal_enamine_5008_E22_id
RZKJYUFQYOXZIS-UHFFFAOYSA-N	RZKJYUFQYOXZIS	CCS(=O)(=O)N1CCN(c2c(F)cncc2)C(C)C1	CCS(=O)(=O)N1CCN(c2c(F)cncc2)C(C)C1	Z3290445961	['Z3290445961', '4-(ethanesulfonyl)-1-(3-fluoropyridin-4-yl)-2-methylpiperazine', 'Z3290445961', '4-(ethanesulfonyl)-1-(3-fluoropyridin-4-yl)-2-methylpiperazine', None]	287.110376	0.7002899999999999	positive	enamdisc	pluskal_enamine_5008_E22_id
STPGLGMRGVVEKX-OAHLLOKOSA-N	STPGLGMRGVVEKX	CC(C)c1nc(CNC2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c2ccccn12	CC(C)c1nc(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c2ccccn12	Z3686008086	['Z3686008086', '1,3-dimethyl-6-[(3R)-3-({[3-(propan-2-yl)imidazo[1,5-a]pyridin-1-yl]methyl}amino)pyrrolidin-1-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z3686008086', '1,3-dimethyl-6-[(3R)-3-({[3-(propan-2-yl)imidazo[1,5-a]pyridin-1-yl]methyl}amino)pyrrolidin-1-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	396.227374	2.31914	positive	enamdisc	pluskal_enamine_5008_E22_id
ZSFKHXMERNTUOB-UHFFFAOYSA-N	ZSFKHXMERNTUOB	Cc1nc(-c2cc(NC(=O)NCCC3CCN(C)CC3)ccc2)no1	Cc1nc(-c2cc(NC(=O)NCCC3CCN(C)CC3)ccc2)no1	AKOS033053261	['AKOS033053261', 'Z1117040085', '1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]urea', 'AKOS033053261', '1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]urea', None]	343.200825	2.08308	both	enamdisc	pluskal_enamine_5008_E22_id
QFUOLJQGQFGMNX-LWEDLAQUSA-N	QFUOLJQGQFGMNX	CN(C)C(=O)C1CC2OCCC2N1C(=O)CCc1cnccc1	CN(C)C(=O)C1C[C@@H]2OCC[C@@H]2N1C(=O)CCc1cnccc1	CHEMBL4960877	['CHEMBL4960877', 'Z3043654472', '(3aS,6aS)-N,N-dimethyl-4-[3-(pyridin-3-yl)propanoyl]-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide', 'CHEMBL4960877', '(3aS,6aS)-N,N-dimethyl-4-[3-(pyridin-3-yl)propanoyl]-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide', None]	317.173942	0.8060900000000004	positive	enamdisc	pluskal_enamine_5008_E22_id
ADRFGCIUHYGSIP-UHFFFAOYSA-N	ADRFGCIUHYGSIP	Cc1cc(CNC(=O)N2CCCC3(CCOCC3)C2)cnc1	Cc1cc(CNC(=O)N2CCCC3(CCOCC3)C2)cnc1	CHEMBL4969879	['CHEMBL4969879', 'Z1534787752', 'N-[(5-methylpyridin-3-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide', 'CHEMBL4969879', 'N-[(5-methylpyridin-3-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide', None]	303.194677	2.3828000000000005	positive	enamdisc	pluskal_enamine_5008_F3_id
CUVHDRWQWFWDMB-UHFFFAOYSA-N	CUVHDRWQWFWDMB	O=C(c1cnc2ccccn2c1=O)N(CCO)C1CCC1	O=C(c1cnc2ccccn2c1=O)N(CCO)C1CCC1	Z1787926561	['Z1787926561', 'N-cyclobutyl-N-(2-hydroxyethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide', 'Z1787926561', 'N-cyclobutyl-N-(2-hydroxyethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide', None]	287.126991	1.31247	positive	enamdisc	pluskal_enamine_5008_F3_id
MJKZGEOIQQXXDN-UHFFFAOYSA-N	MJKZGEOIQQXXDN	CCC(C)Oc1ccc(NC(=O)N2CCCn3nc(N)cc3C2)cc1	CCC(C)Oc1ccc(NC(=O)N2CCCn3nc(N)cc3C2)cc1	AKOS034075157	['AKOS034075157', 'Z2900814052', '2-amino-N-(4-butan-2-yloxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide', '2-amino-N-[4-(butan-2-yloxy)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide', 'AKOS034075157', '2-amino-N-[4-(butan-2-yloxy)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide', None]	343.200825	1.80206	positive	enamdisc	pluskal_enamine_5008_F3_id
GAMRCMUKFTWRIR-UHFFFAOYSA-N	GAMRCMUKFTWRIR	CNC(=O)c1cc(NC(=O)C2(N3CCOCC3)CCC2)ccc1	CNC(=O)c1cc(NC(=O)C2(N3CCOCC3)CCC2)ccc1	AKOS033438669	['AKOS033438669', 'Z1575133412', 'N-methyl-3-[1-(morpholin-4-yl)cyclobutaneamido]benzamide', 'AKOS033438669', 'N-methyl-3-[1-(morpholin-4-yl)cyclobutaneamido]benzamide', None]	317.173942	0.8042799999999994	both	enamdisc	pluskal_enamine_5008_F3_id
IMPZLQKLOXFDNI-UHFFFAOYSA-N	IMPZLQKLOXFDNI	CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2	CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2	8-[2-(propan-2-yl)benzamido]-5-oxaspiro[3.5]nonane-2-carboxylic acid	['8-[2-(propan-2-yl)benzamido]-5-oxaspiro[3.5]nonane-2-carboxylic acid']	331.178358	2.842780000000001	both	enamdisc	pluskal_enamine_5008_F3_id
OZKFDTWGEILBGC-GDBMZVCRSA-N	OZKFDTWGEILBGC	CCc1nnc(C2CC(O)CN2C(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)o1	Z1753998064	['Z1753998064', '6-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidine-1-carbonyl]-2-(3-methylphenyl)-2,3,4,5-tetrahydropyridazin-3-one', 'Z1753998064', '6-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidine-1-carbonyl]-2-(3-methylphenyl)-2,3,4,5-tetrahydropyridazin-3-one', None]	397.175004	1.2129799999999993	both	enamdisc	pluskal_enamine_5008_F3_id
LVKVFRRMENBVNV-UHFFFAOYSA-N	LVKVFRRMENBVNV	O=C(Nc1cc2c(cc1)CCNC2=O)c1ccc(CN2CCCC2=O)cc1	O=C(Nc1cc2c(cc1)CCNC2=O)c1ccc(CN2CCCC2=O)cc1	AKOS033172445	['AKOS033172445', 'Z1222665612', 'N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide', 'AKOS033172445', 'N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide', None]	363.158292	1.7477499999999997	positive	enamdisc	pluskal_enamine_5008_F3_id
RJQBREXVUNLOTF-UHFFFAOYSA-N	RJQBREXVUNLOTF	NC(=O)C(O)CNC(=O)c1noc(-c2ccco2)c1	NC(=O)C(O)CNC(=O)c1noc(-c2ccco2)c1	3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]formamido}-2-hydroxypropanamide	['3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]formamido}-2-hydroxypropanamide']	265.06987	-0.92413	negative	enamdisc	pluskal_enamine_5008_F3_id
GQMYWGUUOFRATO-UHFFFAOYSA-N	GQMYWGUUOFRATO	CNc1ccccc1C(=O)N1CCN(C(=O)C2CCCO2)CC1	CNc1ccccc1C(=O)N1CCN(C(=O)C2CCCO2)CC1	Z805298890	['Z805298890', 'N-methyl-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]aniline', 'Z805298890', 'N-methyl-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]aniline', None]	317.173942	0.7563799999999998	positive	enamdisc	pluskal_enamine_5008_F4_id
XLYJICOPZZUKFD-UHFFFAOYSA-N	XLYJICOPZZUKFD	CCc1cnc(CN(C)C(=O)c2cnnn2C)s1	CCc1cnc(CN(C)C(=O)c2cnnn2C)s1	Z1984152234	['Z1984152234', 'N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N,1-dimethyl-1H-1,2,3-triazole-5-carboxamide', 'Z1984152234', 'N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N,1-dimethyl-1H-1,2,3-triazole-5-carboxamide', None]	265.099731	0.94207	positive	enamdisc	pluskal_enamine_5008_F4_id
SXASFDFEYQMBTO-UHFFFAOYSA-N	SXASFDFEYQMBTO	Cc1nc(CN2CCN(C(=O)c3cnccc3)CC2)no1	Cc1nc(CN2CCN(C(=O)c3cnccc3)CC2)no1	Z644856682	['Z644856682', '1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyridine-3-carbonyl)piperazine', 'Z644856682', '1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyridine-3-carbonyl)piperazine', None]	287.138225	0.5668899999999997	positive	enamdisc	pluskal_enamine_5008_F4_id
GYYSOBDRFJTYTP-UHFFFAOYSA-N	GYYSOBDRFJTYTP	CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F	CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F	AKOS033400589	['AKOS033400589', 'Z1528527046', '5-(difluoromethyl)-N-[(1-hydroxycycloheptyl)methyl]-1-(2-methylpropyl)-1H-pyrazole-4-carboxamide', 'AKOS033400589', '5-(difluoromethyl)-N-[(1-hydroxycycloheptyl)methyl]-1-(2-methylpropyl)-1H-pyrazole-4-carboxamide', None]	343.207134	3.182380000000001	both	enamdisc	pluskal_enamine_5008_F4_id
XSHCJPYRVMZGRL-UHFFFAOYSA-N	XSHCJPYRVMZGRL	COC(=O)c1cc2c([nH]1)sc(CNCCn1ccnc1)c2	COC(=O)c1cc2c([nH]1)sc(CNCCn1ccnc1)c2	Z2969509075	['Z2969509075', 'methyl 2-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate', 'Z2969509075', 'methyl 2-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate', None]	304.099397	1.46446	both	enamdisc	pluskal_enamine_5008_F4_id
CJBVBUWVBDTGTP-UHFFFAOYSA-N	CJBVBUWVBDTGTP	Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1	Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1	Z1633803228	['Z1633803228', 'N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-hydroxy-2-(4-methylbenzenesulfonamido)butanamide', 'Z1633803228', 'N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-hydroxy-2-(4-methylbenzenesulfonamido)butanamide', None]	397.203527	0.7081000000000015	both	enamdisc	pluskal_enamine_5008_F4_id
JGBCDYWDQWOHKU-UHFFFAOYSA-N	JGBCDYWDQWOHKU	Cc1ccccc1-n1ncc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)c1C	Cc1ccccc1-n1ncc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)c1C	Z1545606529	['Z1545606529', 'N-(2-methanesulfonyl-2-methylpropyl)-N,5-dimethyl-1-(2-methylphenyl)-1H-pyrazole-4-carboxamide', 'Z1545606529', 'N-(2-methanesulfonyl-2-methylpropyl)-N,5-dimethyl-1-(2-methylphenyl)-1H-pyrazole-4-carboxamide', None]	363.161663	2.0302	positive	enamdisc	pluskal_enamine_5008_F4_id
ZYJMDOICLNLFFC-UHFFFAOYSA-N	ZYJMDOICLNLFFC	COc1cc(O)c(C(=O)N2CC3(CCC3)C2C2CCOCC2)cc1	COc1cc(O)c(C(=O)N2CC3(CCC3)C2C2CCOCC2)cc1	Z2408261077	['Z2408261077', '5-methoxy-2-[1-(oxan-4-yl)-2-azaspiro[3.3]heptane-2-carbonyl]phenol', 'Z2408261077', '5-methoxy-2-[1-(oxan-4-yl)-2-azaspiro[3.3]heptane-2-carbonyl]phenol', None]	331.178358	1.84257	missing	enamdisc	pluskal_enamine_5008_F4_id
KLFSPYGJRWFYJY-UHFFFAOYSA-N	KLFSPYGJRWFYJY	CCCOCC(=O)NCc1noc(-c2ccco2)n1	CCCOCC(=O)NCc1noc(-c2ccco2)n1	AKOS034696283	['AKOS034696283', 'Z913713240', 'N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyacetamide', 'N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-propoxyacetamide', 'AKOS034696283', 'N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-propoxyacetamide', None]	265.106256	0.9376699999999998	positive	enamdisc	pluskal_enamine_5008_F5_id
KCWQDOXERGQALB-UHFFFAOYSA-N	KCWQDOXERGQALB	CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1	CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1	Z2001447720	['Z2001447720', '(4-Methylsulfonylazepan-1-yl)-(1-propylcyclopropyl)methanone', '4-methanesulfonyl-1-(1-propylcyclopropanecarbonyl)azepane', 'Z2001447720', '4-methanesulfonyl-1-(1-propylcyclopropanecarbonyl)azepane', None]	287.155515	1.9924	positive	enamdisc	pluskal_enamine_5008_F5_id
ISUFEMLQHXMCFZ-UHFFFAOYSA-N	ISUFEMLQHXMCFZ	COc1cc(C)cc(CNC(=O)NC2CC(=O)N(C3CC3)C2)c1	COc1cc(C)cc(CNC(=O)NC2CC(=O)N(C3CC3)C2)c1	3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-[(3-methoxy-5-methylphenyl)methyl]urea	['3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-[(3-methoxy-5-methylphenyl)methyl]urea']	317.173942	0.9942899999999996	both	enamdisc	pluskal_enamine_5008_F5_id
GTZDTVSUQCGKRY-UHFFFAOYSA-N	GTZDTVSUQCGKRY	CC(C)c1noc(C(=O)N2CCc3c(cco3)C2C(=O)O)c1	CC(C)c1noc(C(=O)N2CCc3c(cco3)C2C(=O)O)c1	Z2755497023	['Z2755497023', '5-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid', 'Z2755497023', '5-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H-furo[3,2-c]pyridine-4-carboxylic acid', None]	304.105922	1.99636	negative	enamdisc	pluskal_enamine_5008_F5_id
JZCICLNGHYAZGZ-UHFFFAOYSA-N	JZCICLNGHYAZGZ	CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1	CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1	Z1643549075	['Z1643549075', '1-[3-methyl-1-(pentan-3-yl)-1H-pyrazole-5-carbonyl]-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine', 'Z1643549075', '1-[3-methyl-1-(pentan-3-yl)-1H-pyrazole-5-carbonyl]-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine', None]	397.208945	4.081090000000003	positive	enamdisc	pluskal_enamine_5008_F5_id
FKDNPHDYRRNYDR-UHFFFAOYSA-N	FKDNPHDYRRNYDR	CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)n[nH]1	CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)n[nH]1	Z1000272728	['Z1000272728', '3-tert-butyl-N-{3-[(pyridin-4-yl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide', 'Z1000272728', '3-tert-butyl-N-{3-[(pyridin-4-yl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide', None]	363.169525	2.68145	both	enamdisc	pluskal_enamine_5008_F5_id
OPMMMEBFBDMUNX-UHFFFAOYSA-N	OPMMMEBFBDMUNX	CC(C(=O)N1CCCCC1C(=O)N1CCOCC1)c1cnccc1	CC(C(=O)N1CCCCC1C(=O)N1CCOCC1)c1cnccc1	AKOS033249127	['AKOS033249127', 'Z1314258949', '1-[2-(morpholine-4-carbonyl)piperidin-1-yl]-2-(pyridin-3-yl)propan-1-one', 'AKOS033249127', '1-[2-(morpholine-4-carbonyl)piperidin-1-yl]-2-(pyridin-3-yl)propan-1-one', None]	331.189592	1.37029	positive	enamdisc	pluskal_enamine_5008_F5_id
COZYNKZLBKUYRS-UHFFFAOYSA-N	COZYNKZLBKUYRS	CN(C)C(C(=O)N1CCCC(c2nc(N)ncc2)C1)c1cncn1C	CN(C)C(C(=O)N1CCCC(c2nc(N)ncc2)C1)c1cncn1C	Z2075882723	['Z2075882723', '1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(dimethylamino)-2-(1-methyl-1H-imidazol-5-yl)ethan-1-one', 'Z2075882723', '1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(dimethylamino)-2-(1-methyl-1H-imidazol-5-yl)ethan-1-one', None]	343.212058	0.3111700000000015	positive	enamdisc	pluskal_enamine_5008_F5_id
VNDXBHLDMOIYFQ-UHFFFAOYSA-N	VNDXBHLDMOIYFQ	CCN(CC)c1ccc(C(=O)N2CCN3CCOCC3C2)cc1	CCN(CC)c1ccc(C(=O)N2CCN3CCOCC3C2)cc1	AKOS033523634	['AKOS033523634', 'Z1670351923', 'N,N-diethyl-4-{octahydropyrazino[2,1-c][1,4]oxazine-8-carbonyl}aniline', 'AKOS033523634', 'N,N-diethyl-4-{octahydropyrazino[2,1-c][1,4]oxazine-8-carbonyl}aniline', None]	317.210327	1.2540800000000003	positive	enamdisc	pluskal_enamine_5008_F6_id
XLOGKIBOVBKXMP-UHFFFAOYSA-N	XLOGKIBOVBKXMP	Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)ccs1	Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)ccs1	Z1816597361	['Z1816597361', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(2-methylthiophen-3-yl)acetamide', 'Z1816597361', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(2-methylthiophen-3-yl)acetamide', None]	397.939446	2.4661600000000004	negative	enamdisc	pluskal_enamine_5008_F6_id
MJDOVWYFNQVXFY-UHFFFAOYSA-N	MJDOVWYFNQVXFY	Cc1cc(Cl)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)cc1C	Cc1cc(Cl)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)cc1C	Z2143910799	['Z2143910799', '2-chloro-4,5-dimethyl-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]benzamide', 'Z2143910799', '2-chloro-4,5-dimethyl-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]benzamide', None]	363.171355	2.21761	positive	enamdisc	pluskal_enamine_5008_F6_id
BITDNCVNFSAXOX-UFBFGSQYSA-N	BITDNCVNFSAXOX	Cc1c(C(=O)N2CC3COCC3(C(=O)O)C2)cn[nH]1	Cc1c(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)cn[nH]1	rac-(3aR,6aR)-5-(5-methyl-1H-pyrazole-4-carbonyl)-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid	['rac-(3aR,6aR)-5-(5-methyl-1H-pyrazole-4-carbonyl)-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid']	265.106256	-0.2180999999999994	both	enamdisc	pluskal_enamine_5008_F6_id
MKZXNVUJIPBVOD-UHFFFAOYSA-N	MKZXNVUJIPBVOD	CCOC(=O)c1c(S(=O)(=O)NCCN(C)CC)[nH]nc1	CCOC(=O)c1c(S(=O)(=O)NCCN(C)CC)[nH]nc1	AKOS011934240	['AKOS011934240', 'Z994002034', 'ethyl 5-({2-[ethyl(methyl)amino]ethyl}sulfamoyl)-1H-pyrazole-4-carboxylate', 'AKOS011934240', 'ethyl 5-({2-[ethyl(methyl)amino]ethyl}sulfamoyl)-1H-pyrazole-4-carboxylate', None]	304.120526	-0.3463199999999986	both	enamdisc	pluskal_enamine_5008_F6_id
WGWSXEPGNPUWPP-UHFFFAOYSA-N	WGWSXEPGNPUWPP	CCC(=O)N1CCN(CCOc2ccccc2C#N)CC1	CCC(=O)N1CCN(CCOc2ccccc2C#N)CC1	Z1024711038	['Z1024711038', '2-[2-(4-propanoylpiperazin-1-yl)ethoxy]benzonitrile', 'Z1024711038', '2-[2-(4-propanoylpiperazin-1-yl)ethoxy]benzonitrile', None]	287.163377	0.9741599999999996	positive	enamdisc	pluskal_enamine_5008_F6_id
CZJINBWWYYBFGD-UHFFFAOYSA-N	CZJINBWWYYBFGD	COc1ccc(C2CCN(C(=O)NC3CCN(C4CC4)CC3)C2)cc1	COc1ccc(C2CCN(C(=O)NC3CCN(C4CC4)CC3)C2)cc1	AKOS034771206	"['AKOS034771206' 'Z988155792'
 'N-(1-cyclopropylpiperidin-4-yl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide']"	343.225977	2.30378	positive	enamdisc	pluskal_enamine_5008_F6_id
SLAFBTOANDYSLE-UHFFFAOYSA-N	SLAFBTOANDYSLE	CC(C)C(=O)N1CCCN(S(=O)(=O)N2CCCCC2C)CC1	CC(C)C(=O)N1CCCN(S(=O)(=O)N2CCCCC2C)CC1	Z1095017054	['Z1095017054', '2-methyl-1-{4-[(2-methylpiperidin-1-yl)sulfonyl]-1,4-diazepan-1-yl}propan-1-one', 'Z1095017054', '2-methyl-1-{4-[(2-methylpiperidin-1-yl)sulfonyl]-1,4-diazepan-1-yl}propan-1-one', None]	331.192963	1.2959000000000007	positive	enamdisc	pluskal_enamine_5008_F6_id
FUTPWTLZLFVEGI-UHFFFAOYSA-N	FUTPWTLZLFVEGI	CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1	CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1	N2-[(1-hydroxycyclopentyl)methyl]-N2-methyl-1H-pyrrole-2,4-dicarboxamide	['N2-[(1-hydroxycyclopentyl)methyl]-N2-methyl-1H-pyrrole-2,4-dicarboxamide']	265.142641	0.3812799999999998	both	enamdisc	pluskal_enamine_5008_F7_id
BLDAZPONTDCUTD-UHFFFAOYSA-N	BLDAZPONTDCUTD	O=C(CC1CCCC1)NC1CCC(c2nc(CC3CC3)no2)CC1	O=C(CC1CCCC1)NC1CCC(c2nc(CC3CC3)no2)CC1	Z1278914221	['Z1278914221', '2-cyclopentyl-N-{4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl}acetamide', 'Z1278914221', '2-cyclopentyl-N-{4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl}acetamide', None]	331.225977	3.6353800000000014	positive	enamdisc	pluskal_enamine_5008_F7_id
NHEAUTAVFUYENI-UHFFFAOYSA-N	NHEAUTAVFUYENI	COc1c(S(=O)(=O)NC(=O)Cc2ccc(Br)cc2)cc(C)cn1	COc1c(S(=O)(=O)NC(=O)Cc2ccc(Br)cc2)cc(C)cn1	Z4884575373	['Z4884575373', '2-(4-bromophenyl)-N-[(2-methoxy-5-methylpyridin-3-yl)sulfonyl]acetamide', 'Z4884575373', '2-(4-bromophenyl)-N-[(2-methoxy-5-methylpyridin-3-yl)sulfonyl]acetamide', None]	397.99359	1.5288799999999998	negative	enamdisc	pluskal_enamine_5008_F7_id
NPOSLECCXRPSOK-UHFFFAOYSA-N	NPOSLECCXRPSOK	O=C(NCCC(=O)N1CCCCC1)NCC1CCCc2ccccc21	O=C(NCCC(=O)N1CCCCC1)NCC1CCCc2ccccc21	1-[3-oxo-3-(piperidin-1-yl)propyl]-3-[(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]urea	['1-[3-oxo-3-(piperidin-1-yl)propyl]-3-[(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]urea']	343.225977	2.69888	both	enamdisc	pluskal_enamine_5008_F7_id
YXLHUAYVEBAJRW-UHFFFAOYSA-N	YXLHUAYVEBAJRW	CC1COCCN(C(=O)Nc2ccccc2N2CCCCC2)C1	CC1COCCN(C(=O)Nc2ccccc2N2CCCCC2)C1	AKOS033387158	['AKOS033387158', 'Z1511717044', '6-methyl-N-[2-(piperidin-1-yl)phenyl]-1,4-oxazepane-4-carboxamide', 'AKOS033387158', '6-methyl-N-[2-(piperidin-1-yl)phenyl]-1,4-oxazepane-4-carboxamide', None]	317.210327	2.4158800000000005	positive	enamdisc	pluskal_enamine_5008_F7_id
KVHHIAUKOZQSOJ-UHFFFAOYSA-N	KVHHIAUKOZQSOJ	CC(C)(C)c1nc(N2CCOC(c3ccco3)C2)ncc1	CC(C)(C)c1nc(N2CCOC(c3ccco3)C2)ncc1	4-(4-tert-butylpyrimidin-2-yl)-2-(furan-2-yl)morpholine	['4-(4-tert-butylpyrimidin-2-yl)-2-(furan-2-yl)morpholine']	287.163377	2.4549700000000003	positive	enamdisc	pluskal_enamine_5008_F7_id
BAXASOBHANXBNQ-UHFFFAOYSA-N	BAXASOBHANXBNQ	Cc1cc(S(=O)(=O)N(C)C(C)c2cnccc2)c(C)cc1	Cc1cc(S(=O)(=O)N(C)C(C)c2cnccc2)c(C)cc1	Z910045580	['Z910045580', 'N,2,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]benzene-1-sulfonamide', 'Z910045580', 'N,2,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]benzene-1-sulfonamide', None]	304.124549	2.8080000000000016	positive	enamdisc	pluskal_enamine_5008_F7_id
ZBLXUKBUXZXVRB-UHFFFAOYSA-N	ZBLXUKBUXZXVRB	O=c1[nH]c2c(cc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2)[nH]1	O=c1[nH]c2c(cc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2)[nH]1	2-oxo-N-{[5-(oxolan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide	['2-oxo-N-{[5-(oxolan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide']	364.095374	0.5583399999999993	both	enamdisc	pluskal_enamine_5008_F7_id
IDSCZJJCNJTILB-UHFFFAOYSA-N	IDSCZJJCNJTILB	Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O	Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O	Z3416712881	['Z3416712881', '5-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-4-carboxamide', 'Z3416712881', '5-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-4-carboxamide', None]	398.125802	1.3243599999999998	both	enamdisc	pluskal_enamine_5008_F8_id
ZDYMLUBARBTSJP-UHFFFAOYSA-N	ZDYMLUBARBTSJP	COc1cc(OC)c(-c2nnc3CCCCCCn32)cc1	COc1cc(OC)c(-c2nnc3CCCCCCn32)cc1	Z2768784613	['Z2768784613', '3-(2,4-dimethoxyphenyl)-5H,6H,7H,8H,9H,10H-[1,2,4]triazolo[4,3-a]azocine', 'Z2768784613', '3-(2,4-dimethoxyphenyl)-5H,6H,7H,8H,9H,10H-[1,2,4]triazolo[4,3-a]azocine', None]	287.163377	1.7192499999999995	positive	enamdisc	pluskal_enamine_5008_F8_id
YRDCBUNYRZDOQE-UHFFFAOYSA-N	YRDCBUNYRZDOQE	CCc1c(F)c(N2CCN(C(=O)c3ccco3)CC2)ncn1	CCc1c(F)c(N2CCN(C(=O)c3ccco3)CC2)ncn1	Z1539206726	['Z1539206726', '4-ethyl-5-fluoro-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine', 'Z1539206726', '4-ethyl-5-fluoro-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine', None]	304.133554	1.24347	positive	enamdisc	pluskal_enamine_5008_F8_id
FMWWKDPVEQHHNZ-UHFFFAOYSA-N	FMWWKDPVEQHHNZ	Cc1c(Br)oc(C(=O)NCC(O)CN2CCCC2=O)c1	Cc1c(Br)oc(C(=O)NCC(O)CN2CCCC2=O)c1	Z2957116714	['Z2957116714', '5-bromo-N-[2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]-4-methylfuran-2-carboxamide', 'Z2957116714', '5-bromo-N-[2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]-4-methylfuran-2-carboxamide', None]	344.037169	0.9542000000000002	both	enamdisc	pluskal_enamine_5008_F8_id
CWSBIWVSFLYCSC-UHFFFAOYSA-N	CWSBIWVSFLYCSC	CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1	CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1	Z2228975261	['Z2228975261', '2-(1H-imidazol-4-yl)-2-methyl-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one', 'Z2228975261', '2-(1H-imidazol-4-yl)-2-methyl-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one', None]	364.201159	2.3891599999999995	both	enamdisc	pluskal_enamine_5008_F8_id
SGTMDFWHTXLESF-UHFFFAOYSA-N	SGTMDFWHTXLESF	CC(C)c1cc(NC(=O)C2CCC(C(=O)N(C)C)CC2)cnc1	CC(C)c1cc(NC(=O)C2CCC(C(=O)N(C)C)CC2)cnc1	CHEMBL4980983	['CHEMBL4980983', 'N1,N1-dimethyl-N4-[5-(propan-2-yl)pyridin-3-yl]cyclohexane-1,4-dicarboxamide', 'CHEMBL4980983', 'N1,N1-dimethyl-N4-[5-(propan-2-yl)pyridin-3-yl]cyclohexane-1,4-dicarboxamide', None]	317.210327	2.602780000000001	both	enamdisc	pluskal_enamine_5008_F8_id
FUIOHPGBDKTOSK-UHFFFAOYSA-N	FUIOHPGBDKTOSK	CCOC(=O)c1c(C)c(NC(=O)C(C)C2CC2)n[nH]1	CCOC(=O)c1c(C)c(NC(=O)C(C)C2CC2)n[nH]1	AKOS034101029	['AKOS034101029', 'Z2964457971', 'ethyl 3-(2-cyclopropylpropanoylamino)-4-methyl-1H-pyrazole-5-carboxylate', 'ethyl 3-(2-cyclopropylpropanamido)-4-methyl-1H-pyrazole-5-carboxylate', 'AKOS034101029', 'ethyl 3-(2-cyclopropylpropanamido)-4-methyl-1H-pyrazole-5-carboxylate', None]	265.142641	1.38939	both	enamdisc	pluskal_enamine_5008_F8_id
OKYCRCHUTAPDAP-UHFFFAOYSA-N	OKYCRCHUTAPDAP	Cc1coc(-c2c(C)ccc(NC(=O)c3ccc(Cl)s3)c2)n1	Cc1coc(-c2c(C)ccc(NC(=O)c3ccc(Cl)s3)c2)n1	Z1433334375	['Z1433334375', '5-chloro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide', 'Z1433334375', '5-chloro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide', None]	332.038626	4.000880000000002	both	enamdisc	pluskal_enamine_5008_F8_id
FSZCTMRCFMFWKW-UHFFFAOYSA-N	FSZCTMRCFMFWKW	CC(NCC(O)C(C)C)c1cc2c(cc1)OCCO2	CC(NCC(O)C(C)C)c1cc2c(cc1)OCCO2	AKOS033344191	['AKOS033344191', '1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino}-3-methylbutan-2-ol', 'AKOS033344191', '1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino}-3-methylbutan-2-ol', None]	265.167794	1.14577	positive	enamdisc	pluskal_enamine_5008_F9_id
GGAPEKRIKIZWAE-UHFFFAOYSA-N	GGAPEKRIKIZWAE	Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br	Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br	Z2947642618	['Z2947642618', '2-[1-(3-bromo-5-fluoro-2-methylphenyl)-N-(2-methylpropyl)formamido]acetamide', 'Z2947642618', '2-[1-(3-bromo-5-fluoro-2-methylphenyl)-N-(2-methylpropyl)formamido]acetamide', None]	344.053568	2.3707000000000003	both	enamdisc	pluskal_enamine_5008_F9_id
MCJOITIHFLYUSR-UHFFFAOYSA-N	MCJOITIHFLYUSR	COc1ccc(CNC(=O)c2c(C)n(C(C)C)nc2)cc1	COc1ccc(CNC(=O)c2c(C)n(C(C)C)nc2)cc1	AKOS033438891	['AKOS033438891', 'N-[(4-methoxyphenyl)methyl]-5-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', 'AKOS033438891', 'N-[(4-methoxyphenyl)methyl]-5-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', None]	287.163377	2.08448	positive	enamdisc	pluskal_enamine_5008_F9_id
FWYJYJGAKPXNHS-QNRNLVPOSA-N	FWYJYJGAKPXNHS	O=C(C(c1ccccc1)n1sc2ccccc2c1=O)N1CC(CO)C(CO)C1	O=C(C(c1ccccc1)n1sc2ccccc2c1=O)N1C[C@H](CO)[C@@H](CO)C1	rac-2-{2-[(3R,4R)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl}-2,3-dihydro-1,2-benzothiazol-3-one	['rac-2-{2-[(3R,4R)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl}-2,3-dihydro-1,2-benzothiazol-3-one']	398.130028	2.12836	both	enamdisc	pluskal_enamine_5008_F9_id
YISCIYCIVXOYJQ-UHFFFAOYSA-N	YISCIYCIVXOYJQ	COC(=O)c1c2cc(C(=O)N3CC(=O)NC(C)C3)sc2ccc1	COC(=O)c1c2cc(C(=O)N3CC(=O)NC(C)C3)sc2ccc1	Z3356336912	['Z3356336912', 'methyl 2-(3-methyl-5-oxopiperazine-1-carbonyl)-1-benzothiophene-4-carboxylate', 'Z3356336912', 'methyl 2-(3-methyl-5-oxopiperazine-1-carbonyl)-1-benzothiophene-4-carboxylate', None]	332.083078	1.1105599999999998	positive	enamdisc	pluskal_enamine_5008_F9_id
SLYDJVOELAKSPN-UHFFFAOYSA-N	SLYDJVOELAKSPN	CC(C)(C)C1CCN(c2c(C(F)(F)F)cc(S(N)(=O)=O)cn2)CC1	CC(C)(C)C1CCN(c2c(C(F)(F)F)cc(S(N)(=O)=O)cn2)CC1	6-(4-tert-butylpiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-sulfonamide	['6-(4-tert-butylpiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-sulfonamide']	365.138483	2.4669700000000008	both	enamdisc	pluskal_enamine_5008_F9_id
FOXLQOKJQLYMBH-UHFFFAOYSA-N	FOXLQOKJQLYMBH	NS(=O)(=O)CCc1cn(Cc2cc(Cl)c(F)cc2)nn1	NS(=O)(=O)CCc1cn(Cc2cc(Cl)c(F)cc2)nn1	2-{1-[(3-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}ethane-1-sulfonamide	['2-{1-[(3-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}ethane-1-sulfonamide']	318.035353	0.8404800000000001	both	enamdisc	pluskal_enamine_5008_F9_id
CPQZEJOYKFZXPY-UHFFFAOYSA-N	CPQZEJOYKFZXPY	CC(CNC(=O)C1CCCc2c1ccs2)c1nncn1C	CC(CNC(=O)C1CCCc2c1ccs2)c1nncn1C	AKOS031633505	['AKOS031633505', 'Z1972771539', 'N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide', 'AKOS031633505', 'N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide', None]	304.135782	2.05227	positive	enamdisc	pluskal_enamine_5008_F9_id
NRGWZOKULQACGO-UHFFFAOYSA-N	NRGWZOKULQACGO	O=S(=O)(N1CCNCC1)N1CCCCC1C1CCC1	O=S(=O)(N1CCNCC1)N1CCCCC1C1CCC1	Z2923336195	['Z2923336195', '1-[(2-cyclobutylpiperidin-1-yl)sulfonyl]piperazine', 'Z2923336195', '1-[(2-cyclobutylpiperidin-1-yl)sulfonyl]piperazine', None]	287.166748	0.7910000000000001	positive	enamdisc	pluskal_enamine_5008_F10_id
RQITXTBBWWQJEP-UHFFFAOYSA-N	RQITXTBBWWQJEP	CNC(=O)CN1CCN(c2nc3c(C)c(Cl)ccc3cc2)CC1	CNC(=O)CN1CCN(c2nc3c(C)c(Cl)ccc3cc2)CC1	Z1592885379	['Z1592885379', '2-[4-(7-chloro-8-methylquinolin-2-yl)piperazin-1-yl]-N-methylacetamide', 'Z1592885379', '2-[4-(7-chloro-8-methylquinolin-2-yl)piperazin-1-yl]-N-methylacetamide', None]	332.140389	1.2008799999999995	positive	enamdisc	pluskal_enamine_5008_F10_id
NGMAKCSJWSJFHP-UHFFFAOYSA-N	NGMAKCSJWSJFHP	Cn1cnnc1CNC(=O)c1c(Cl)cc(-n2cnnn2)cc1	Cn1cnnc1CNC(=O)c1c(Cl)cc(-n2cnnn2)cc1	Z1128032366	['Z1128032366', '2-chloro-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', 'Z1128032366', '2-chloro-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', None]	318.074435	0.0747699999999996	both	enamdisc	pluskal_enamine_5008_F10_id
CPBUQGDOYVZQEL-MRXNPFEDSA-N	CPBUQGDOYVZQEL	CC1CCN(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CC1	CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	Z1723971396	['Z1723971396', '(2R)-3-(1H-indol-3-yl)-2-{[(4-methylpiperidin-1-yl)sulfonyl]amino}propanoic acid', 'Z1723971396', '(2R)-3-(1H-indol-3-yl)-2-{[(4-methylpiperidin-1-yl)sulfonyl]amino}propanoic acid', None]	365.140927	1.2467699999999993	both	enamdisc	pluskal_enamine_5008_F10_id
WXLGYGDZBASYRV-QWHCGFSZSA-N	WXLGYGDZBASYRV	COC1CC(c2nnc(C)o2)N(CC2CCCC2)C1	CO[C@H]1C[C@H](c2nnc(C)o2)N(CC2CCCC2)C1	Z1755424514	['Z1755424514', '2-[(2R,4S)-1-(cyclopentylmethyl)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole', 'Z1755424514', '2-[(2R,4S)-1-(cyclopentylmethyl)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole', None]	265.179027	2.2206	positive	enamdisc	pluskal_enamine_5008_F10_id
UWBVRAGIQHXNDQ-UHFFFAOYSA-N	UWBVRAGIQHXNDQ	COC(=O)c1c(NS(=O)(=O)CCCCl)c2ccccc2n1C	COC(=O)c1c(NS(=O)(=O)CCCCl)c2ccccc2n1C	Z3409612639	['Z3409612639', 'methyl 3-(3-chloropropanesulfonamido)-1-methyl-1H-indole-2-carboxylate', 'Z3409612639', 'methyl 3-(3-chloropropanesulfonamido)-1-methyl-1H-indole-2-carboxylate', None]	344.059756	1.47176	missing	enamdisc	pluskal_enamine_5008_F10_id
LSTFPTAJFXVTEY-UHFFFAOYSA-N	LSTFPTAJFXVTEY	COc1cccc(CC2NC(=O)N(C3CCOC3C)C2=O)c1	COc1cccc(CC2NC(=O)N(C3CCOC3C)C2=O)c1	Z2722200211	['Z2722200211', '5-[(3-methoxyphenyl)methyl]-3-(2-methyloxolan-3-yl)imidazolidine-2,4-dione', 'Z2722200211', '5-[(3-methoxyphenyl)methyl]-3-(2-methyloxolan-3-yl)imidazolidine-2,4-dione', None]	304.142307	0.8183799999999997	both	enamdisc	pluskal_enamine_5008_F10_id
SLKLTQOKOVKOLK-UHFFFAOYSA-N	SLKLTQOKOVKOLK	CC(=O)NC1CCCN(C(=O)C2CCCN(c3c(C(F)(F)F)cccn3)C2)C1	CC(=O)NC1CCCN(C(=O)C2CCCN(c3c(C(F)(F)F)cccn3)C2)C1	AKOS034418336	['AKOS034418336', 'Z511502648', 'N-(1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-3-carbonyl}piperidin-3-yl)acetamide', 'AKOS034418336', 'N-(1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-3-carbonyl}piperidin-3-yl)acetamide', None]	398.192961	2.0085800000000003	missing	enamdisc	pluskal_enamine_5008_F10_id
OLOQOYMFCGPETK-UHFFFAOYSA-N	OLOQOYMFCGPETK	CCC(CC)n1nc(C(=O)N2CC(C)(O)C2)cc1C	CCC(CC)n1nc(C(=O)N2CC(C)(O)C2)cc1C	Z1875130998	['Z1875130998', '(3-Hydroxy-3-methylazetidin-1-yl)-(5-methyl-1-pentan-3-ylpyrazol-3-yl)methanone', '3-methyl-1-[5-methyl-1-(pentan-3-yl)-1H-pyrazole-3-carbonyl]azetidin-3-ol', 'Z1875130998', '3-methyl-1-[5-methyl-1-(pentan-3-yl)-1H-pyrazole-3-carbonyl]azetidin-3-ol', None]	265.179027	1.65	positive	enamdisc	pluskal_enamine_5008_F11_id
PZWQPBOTZXTPJU-UHFFFAOYSA-N	PZWQPBOTZXTPJU	O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1	O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1	N-(4-chlorophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide	['N-(4-chlorophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide']	344.065173	2.891870000000001	both	enamdisc	pluskal_enamine_5008_F11_id
QUNYPKHWLOVAAY-UHFFFAOYSA-N	QUNYPKHWLOVAAY	O=C(CCc1nc(-c2ncccn2)no1)N1CCN(C(=O)C2CCCCC2)CC1	O=C(CCc1nc(-c2ncccn2)no1)N1CCN(C(=O)C2CCCCC2)CC1	AKOS033025526	['AKOS033025526', 'Z1081073286', '1-(4-cyclohexanecarbonylpiperazin-1-yl)-3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', 'AKOS033025526', '1-(4-cyclohexanecarbonylpiperazin-1-yl)-3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', None]	398.206639	1.2755699999999992	positive	enamdisc	pluskal_enamine_5008_F11_id
SOAMGFZTHXSKKN-UHFFFAOYSA-N	SOAMGFZTHXSKKN	CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1	CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1	N-(1-methanesulfonylpiperidin-3-yl)-2-methyloxane-4-carboxamide	['N-(1-methanesulfonylpiperidin-3-yl)-2-methyloxane-4-carboxamide']	304.145678	0.3417000000000008	both	enamdisc	pluskal_enamine_5008_F11_id
DQIGFPNAAOQBRB-UHFFFAOYSA-N	DQIGFPNAAOQBRB	CN1CC(c2nc(-c3cc(OCc4cnccc4)ccc3)no2)NCC1=O	CN1CC(c2nc(-c3cc(OCc4cnccc4)ccc3)no2)NCC1=O	Z2983338547	['Z2983338547', '1-methyl-5-(3-{3-[(pyridin-3-yl)methoxy]phenyl}-1,2,4-oxadiazol-5-yl)piperazin-2-one', 'Z2983338547', '1-methyl-5-(3-{3-[(pyridin-3-yl)methoxy]phenyl}-1,2,4-oxadiazol-5-yl)piperazin-2-one', None]	365.148789	0.8614499999999998	positive	enamdisc	pluskal_enamine_5008_F11_id
WWYCEEHKAIMBKD-UHFFFAOYSA-N	WWYCEEHKAIMBKD	O=C(C1NCc2c1cn[nH]2)N1CCC(c2c(F)c(F)ccc2)CC1	O=C(C1NCc2c1cn[nH]2)N1CCC(c2c(F)c(F)ccc2)CC1	AKOS034125151	['AKOS034125151', 'Z3016340259', '4-(2,3-difluorophenyl)-1-{2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carbonyl}piperidine', 'AKOS034125151', '4-(2,3-difluorophenyl)-1-{2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carbonyl}piperidine', None]	332.144868	2.07427	both	enamdisc	pluskal_enamine_5008_F11_id
FLGPTJPAXPXBLW-UHFFFAOYSA-N	FLGPTJPAXPXBLW	CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)n1	CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)n1	AKOS034678400	['AKOS034678400', 'Z905370562', 'N-(4-carbamoylphenyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide', 'N-(4-carbamoylphenyl)-5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide', 'AKOS034678400', 'N-(4-carbamoylphenyl)-5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide', None]	318.088353	2.05986	both	enamdisc	pluskal_enamine_5008_F11_id
FQEUIZNCMMYEJI-UHFFFAOYSA-N	FQEUIZNCMMYEJI	OC1CN(c2nc3c(o2)c(Cl)cc(Cl)c3)CC1O	OC1CN(c2nc3c(o2)c(Cl)cc(Cl)c3)CC1O	1-(5,7-dichloro-1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol	['1-(5,7-dichloro-1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol']	288.006848	0.8673700000000002	both	enamdisc	pluskal_enamine_5008_F11_id
NWNTUHGNBVZPPD-RKDXNWHRSA-N	NWNTUHGNBVZPPD	CCC1CC1NS(=O)(=O)c1c2cccnn2nc1	CC[C@@H]1C[C@H]1NS(=O)(=O)c1c2cccnn2nc1	Z3216016291	['Z3216016291', 'N-[(1R,2R)-2-ethylcyclopropyl]pyrazolo[1,5-b]pyridazine-3-sulfonamide', 'Z3216016291', 'N-[(1R,2R)-2-ethylcyclopropyl]pyrazolo[1,5-b]pyridazine-3-sulfonamide', None]	266.083747	0.4838799999999997	both	enamdisc	pluskal_enamine_5008_F12_id
FBDQEAIFVCDPFD-UHFFFAOYSA-N	FBDQEAIFVCDPFD	O=C(c1cc(F)cc(F)c1)N1CCC(c2nncn2C2CC2)CC1	O=C(c1cc(F)cc(F)c1)N1CCC(c2nncn2C2CC2)CC1	AKOS033131631	['AKOS033131631', 'Z1171566426', '4-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-1-(3,5-difluorobenzoyl)piperidine', 'AKOS033131631', '4-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-1-(3,5-difluorobenzoyl)piperidine', None]	332.144868	2.8015800000000013	positive	enamdisc	pluskal_enamine_5008_F12_id
LUKTYWIXRMKXNA-UHFFFAOYSA-N	LUKTYWIXRMKXNA	CC(=O)N1CCC(CN(C)C(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)C1	CC(=O)N1CCC(CN(C)C(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)C1	Z1514386002	['Z1514386002', 'N-[(1-acetylpyrrolidin-3-yl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxamide', 'Z1514386002', 'N-[(1-acetylpyrrolidin-3-yl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxamide', None]	398.243024	1.93409	positive	enamdisc	pluskal_enamine_5008_F12_id
ZPMIHPKSBASIIZ-UHFFFAOYSA-N	ZPMIHPKSBASIIZ	O=C(Nc1cc2ccccc2nc1)c1cn2ccnc2cc1	O=C(Nc1cc2ccccc2nc1)c1cn2ccnc2cc1	N-(quinolin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide	['N-(quinolin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide']	288.101111	2.05685	both	enamdisc	pluskal_enamine_5008_F12_id
PSFLXSZVLVVQCO-KOLCDFICSA-N	PSFLXSZVLVVQCO	O=S(=O)(NCC1CCC(c2ncn[nH]2)O1)c1c(F)cc(F)cc1	O=S(=O)(NC[C@H]1CC[C@@H](c2ncn[nH]2)O1)c1c(F)cc(F)cc1	Z2761791202	['Z2761791202', '2,4-difluoro-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}benzene-1-sulfonamide', 'Z2761791202', '2,4-difluoro-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}benzene-1-sulfonamide', None]	344.075468	1.11878	both	enamdisc	pluskal_enamine_5008_F12_id
LQDFEFSMMKXVSB-UHFFFAOYSA-N	LQDFEFSMMKXVSB	O=C(NCC1(c2ccccc2)CCOCC1)c1cc(F)cc2nccnc12	O=C(NCC1(c2ccccc2)CCOCC1)c1cc(F)cc2nccnc12	Z736957860	['Z736957860', '7-fluoro-N-[(4-phenyloxan-4-yl)methyl]quinoxaline-5-carboxamide', 'Z736957860', '7-fluoro-N-[(4-phenyloxan-4-yl)methyl]quinoxaline-5-carboxamide', None]	365.153955	2.7092600000000013	positive	enamdisc	pluskal_enamine_5008_F12_id
SMTVJJMWTZBCNH-CZUORRHYSA-N	SMTVJJMWTZBCNH	COc1ccccc1S(=O)(=O)NC1Cc2ccccc2C1N	COc1ccccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N	Z2932003340	['Z2932003340', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzene-1-sulfonamide', 'Z2932003340', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzene-1-sulfonamide', None]	318.103813	0.9183599999999998	positive	enamdisc	pluskal_enamine_5008_F12_id
JXEFOWNWFKRHLL-NEPJUHHUSA-N	JXEFOWNWFKRHLL	Cc1nn(CC(=O)NCC2CCC(c3ncn[nH]3)O2)c(C)c1	Cc1nn(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(C)c1	Z2766241005	['Z2766241005', '2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}acetamide', 'Z2766241005', '2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}acetamide', None]	304.164774	0.4904099999999996	both	enamdisc	pluskal_enamine_5008_F12_id
PZCHFOCRVZHMNL-UHFFFAOYSA-N	PZCHFOCRVZHMNL	O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1	O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1	Z3099088388	['Z3099088388', '9,9-dioxo-N-[(thiophen-2-yl)methyl]-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecane-4-carboxamide', 'Z3099088388', '9,9-dioxo-N-[(thiophen-2-yl)methyl]-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecane-4-carboxamide', None]	344.086449	1.18259	both	enamdisc	pluskal_enamine_5008_F13_id
FUEHGAPLXCHGFS-UHFFFAOYSA-N	FUEHGAPLXCHGFS	O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1	O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1	CCG-167428	['CCG-167428', '2-(3-oxo-1H-isoindol-2-yl)-N-phenylacetamide', 'SR-01000142820', 'SR-01000142820-1', 'Z1140041303', '2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-phenylacetamide', 'CCG-167428', '2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-phenylacetamide', None]	266.105528	1.79107	positive	enamdisc	pluskal_enamine_5008_F13_id
AUGHTEKCNYRFDI-GHMZBOCLSA-N	AUGHTEKCNYRFDI	COC1CNCC1NC(=O)c1ccccc1C(F)(F)F	CO[C@@H]1CNC[C@H]1NC(=O)c1ccccc1C(F)(F)F	Z3485111078	['Z3485111078', 'rac-N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzamide', 'Z3485111078', 'rac-N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-2-(trifluoromethyl)benzamide', None]	288.108562	1.31258	positive	enamdisc	pluskal_enamine_5008_F13_id
MFCFJDYHMLDHFY-PWSUYJOCSA-N	MFCFJDYHMLDHFY	Cc1nc(C2CCC(CNC(=O)c3c(C)n(C)nc3)O2)n[nH]1	Cc1nc([C@@H]2CC[C@H](CNC(=O)c3c(C)n(C)nc3)O2)n[nH]1	Z2396372905	['Z2396372905', '1,5-dimethyl-N-{[(2R,5S)-5-(3-methyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-1H-pyrazole-4-carboxamide', 'Z2396372905', '1,5-dimethyl-N-{[(2R,5S)-5-(3-methyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-1H-pyrazole-4-carboxamide', None]	304.164774	0.5862999999999997	both	enamdisc	pluskal_enamine_5008_F13_id
KKZAPPXMZXDROP-UHFFFAOYSA-N	KKZAPPXMZXDROP	Cc1cn(C2CCN(C(=O)c3cncc(-c4ccccc4)c3)C2)nc1	Cc1cn(C2CCN(C(=O)c3cncc(-c4ccccc4)c3)C2)nc1	Z2175458385	['Z2175458385', '3-[3-(4-methyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-5-phenylpyridine', 'Z2175458385', '3-[3-(4-methyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-5-phenylpyridine', None]	332.163711	2.851280000000001	positive	enamdisc	pluskal_enamine_5008_F13_id
JBFREOLGAAHWPS-UHFFFAOYSA-N	JBFREOLGAAHWPS	CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)c2ccc(Cn3cccn3)cc2)c1	CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)c2ccc(Cn3cccn3)cc2)c1	3-methanesulfonyl-5-{4-[(1H-pyrazol-1-yl)methyl]benzamido}benzoic acid	['3-methanesulfonyl-5-{4-[(1H-pyrazol-1-yl)methyl]benzamido}benzoic acid']	399.088892	1.6326499999999995	both	enamdisc	pluskal_enamine_5008_F13_id
DKWMRXKJMXTRKD-UHFFFAOYSA-N	DKWMRXKJMXTRKD	NC(=O)c1cn(CC(=O)N2CCCC2c2ccc(F)cc2)c2ccccc12	NC(=O)c1cn(CC(=O)N2CCCC2c2ccc(F)cc2)c2ccccc12	Z729355916	['Z729355916', '1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-indole-3-carboxamide', 'Z729355916', '1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-indole-3-carboxamide', None]	365.153955	2.705160000000001	both	enamdisc	pluskal_enamine_5008_F13_id
HRYAHHJNTPNUND-UHFFFAOYSA-N	HRYAHHJNTPNUND	Cc1c(CNS(=O)(=O)c2cc3c(cc2)OC(C)C3)nccc1	Cc1c(CNS(=O)(=O)c2cc3c(cc2)OC(C)C3)nccc1	AKOS033101370	['AKOS033101370', 'Z1141266381', '2-methyl-N-[(3-methylpyridin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide', 'AKOS033101370', '2-methyl-N-[(3-methylpyridin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide', None]	318.103813	1.45737	positive	enamdisc	pluskal_enamine_5008_F13_id
BFJJPBPIGBTZFE-UHFFFAOYSA-N	BFJJPBPIGBTZFE	CCN1CCCC1CNc1nnc(Cc2ccccc2F)o1	CCN1CCCC1CNc1nnc(Cc2ccccc2F)o1	Z2527926755	['Z2527926755', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine', 'Z2527926755', 'N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine', None]	304.16994	2.20567	positive	enamdisc	pluskal_enamine_5008_F14_id
ZVXWWEMETOMELK-UHFFFAOYSA-N	ZVXWWEMETOMELK	CCNC(=O)c1cc(NC(=O)c2c(F)c(F)ccc2)c(C)cc1	CCNC(=O)c1cc(NC(=O)c2c(F)c(F)ccc2)c(C)cc1	AKOS032986265	['AKOS032986265', '3-(2,3-difluorobenzamido)-N-ethyl-4-methylbenzamide', 'AKOS032986265', '3-(2,3-difluorobenzamido)-N-ethyl-4-methylbenzamide', None]	318.117984	2.730480000000001	both	enamdisc	pluskal_enamine_5008_F14_id
UJWDOYSJRIVBJL-UHFFFAOYSA-N	UJWDOYSJRIVBJL	Cc1c(F)ccc(C(=O)NCC2CN(C)CCO2)c1	Cc1c(F)ccc(C(=O)NCC2CN(C)CCO2)c1	AKOS017354315	"['AKOS017354315' 'Z1119166280'
 '4-fluoro-3-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide']"	266.143056	1.0851	positive	enamdisc	pluskal_enamine_5008_F14_id
LKRZPYRSQBEDNH-UHFFFAOYSA-N	LKRZPYRSQBEDNH	CCc1c(F)cc(NC(=O)Nc2cn(CC3CCCO3)nc2)cc1	CCc1c(F)cc(NC(=O)Nc2cn(CC3CCCO3)nc2)cc1	AKOS033382373	['AKOS033382373', 'Z1500138815', '1-(4-ethyl-3-fluorophenyl)-3-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}urea', 'AKOS033382373', '1-(4-ethyl-3-fluorophenyl)-3-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}urea', None]	332.164854	2.5916700000000006	both	enamdisc	pluskal_enamine_5008_F14_id
HMYSOFFJBAZPCH-UHFFFAOYSA-N	HMYSOFFJBAZPCH	CN1CC(C(=O)N2CCCN(c3cc(F)c(F)cc3)CC2)c2ccccc2C1=O	CN1CC(C(=O)N2CCCN(c3cc(F)c(F)cc3)CC2)c2ccccc2C1=O	AKOS033751016	['AKOS033751016', '4-[4-(3,4-difluorophenyl)-1,4-diazepane-1-carbonyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-one', 'AKOS033751016', '4-[4-(3,4-difluorophenyl)-1,4-diazepane-1-carbonyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-one', None]	399.175833	2.3828700000000005	both	enamdisc	pluskal_enamine_5008_F14_id
LOGQOWGAKPJRTM-UHFFFAOYSA-N	LOGQOWGAKPJRTM	CC(NC(=O)C1Oc2ccccc2OC1C)c1ncn[nH]1	CC(NC(=O)C1Oc2ccccc2OC1C)c1ncn[nH]1	AKOS033266478	['AKOS033266478', '3-methyl-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide', 'AKOS033266478', '3-methyl-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide', None]	288.12224	0.2308699999999997	both	enamdisc	pluskal_enamine_5008_F14_id
MKZCHGGOVWAGDU-UHFFFAOYSA-N	MKZCHGGOVWAGDU	C=CCCC(NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1	C=CCCC(NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1	Z1994719107	['Z1994719107', '4-(3-methylpyrazin-2-yl)-N-(1-phenylpent-4-en-1-yl)piperazine-1-carboxamide', 'Z1994719107', '4-(3-methylpyrazin-2-yl)-N-(1-phenylpent-4-en-1-yl)piperazine-1-carboxamide', None]	365.22156	2.8340900000000016	both	enamdisc	pluskal_enamine_5008_F14_id
KXQLYGYNJIAGNF-UHFFFAOYSA-N	KXQLYGYNJIAGNF	COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1	COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1	Z2948873745	['Z2948873745', '2-methoxy-1-{4-[2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-1-yl}ethan-1-one', 'Z2948873745', '2-methoxy-1-{4-[2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-1-yl}ethan-1-one', None]	344.159689	-0.7227199999999978	both	enamdisc	pluskal_enamine_5008_F14_id
OKGKOCRTBUMRRB-UHFFFAOYSA-N	OKGKOCRTBUMRRB	CCc1nc(CN2CCCCC2c2nnc(C3CCC3)o2)cs1	CCc1nc(CN2CCCCC2c2nnc(C3CCC3)o2)cs1	AKOS033761284	['AKOS033761284', 'Z2103079061', '2-Cyclobutyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl]-1,3,4-oxadiazole', '2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidine', 'AKOS033761284', '2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidine', None]	332.167082	3.864360000000003	positive	enamdisc	pluskal_enamine_5008_F15_id
NHQOFJQFPDTMCR-UHFFFAOYSA-N	NHQOFJQFPDTMCR	Cn1nnc2c1CC(C(=O)N1CCCC1CF)CC2	Cn1nnc2c1CC(C(=O)N1CCCC1CF)CC2	Z2232342727	['Z2232342727', '6-[2-(fluoromethyl)pyrrolidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole', 'Z2232342727', '6-[2-(fluoromethyl)pyrrolidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole', None]	266.154289	0.7710799999999998	positive	enamdisc	pluskal_enamine_5008_F15_id
CPFVSLGMRJNNCS-UHFFFAOYSA-N	CPFVSLGMRJNNCS	O=C(CCC1CCNC1)NCCc1cc2c(cc1)OCCO2	O=C(CCC1CCNC1)NCCc1cc2c(cc1)OCCO2	Z1470835663	['Z1470835663', 'N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyrrolidin-3-yl)propanamide', 'Z1470835663', 'N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyrrolidin-3-yl)propanamide', None]	304.178693	0.5266700000000006	positive	enamdisc	pluskal_enamine_5008_F15_id
WQFFNPAWXIBSQG-UHFFFAOYSA-N	WQFFNPAWXIBSQG	Cc1nn2CC(NC(=O)Cc3ccc(F)cc3)CCc2n1	Cc1nn2CC(NC(=O)Cc3ccc(F)cc3)CCc2n1	AKOS033007304	['AKOS033007304', 'Z1048761280', '2-(4-fluorophenyl)-N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}acetamide', 'AKOS033007304', '2-(4-fluorophenyl)-N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}acetamide', None]	288.138639	1.2351899999999998	both	enamdisc	pluskal_enamine_5008_F15_id
CMUMNKHCUBSOSI-UHFFFAOYSA-N	CMUMNKHCUBSOSI	Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1	Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1	AKOS034292645	['AKOS034292645', 'Z410514108', '1-(5-Methyl-1,3-thiazol-2-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]urea', '3-(5-methyl-1,3-thiazol-2-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]urea', 'AKOS034292645', '3-(5-methyl-1,3-thiazol-2-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]urea', None]	344.167082	2.790090000000001	both	enamdisc	pluskal_enamine_5008_F15_id
BHGOBVONDQRHGT-IVNRZZHDSA-N	BHGOBVONDQRHGT	CC(C(=O)N1CC(C(N)=O)C(C(F)(F)F)C1)c1cn(C)nc1	CC(C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1)c1cn(C)nc1	rac-(3R,4R)-1-[2-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide	['rac-(3R,4R)-1-[2-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide']	318.13036	0.5910899999999997	both	enamdisc	pluskal_enamine_5008_F15_id
OXZZANIKBBNMME-UHFFFAOYSA-N	OXZZANIKBBNMME	Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1	Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1	Z2012795532	['Z2012795532', '2-benzyl-4-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)-1,3-thiazole-5-carboxamide', 'Z2012795532', '2-benzyl-4-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)-1,3-thiazole-5-carboxamide', None]	366.151432	3.2549600000000023	positive	enamdisc	pluskal_enamine_5008_F15_id
VLWUKOZJUUTHDX-WCXIOVBPSA-N	VLWUKOZJUUTHDX	CC(=O)N1CC(O)CC1C(=O)NC1CN(CC(F)(F)F)CC1c1ccccc1	CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1	(2R,4R)-1-acetyl-4-hydroxy-N-[(3RS,4SR)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide	['(2R,4R)-1-acetyl-4-hydroxy-N-[(3RS,4SR)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide']	399.176976	1.05989	both	enamdisc	pluskal_enamine_5008_F15_id
WPOGPAMNKTWEDG-CABCVRRESA-N	WPOGPAMNKTWEDG	Cc1c(C(=O)N2CC(CN)C(c3ccccc3)C2)c2c(ncn(C)c2=O)o1	Cc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c2c(ncn(C)c2=O)o1	Z2441157095	['Z2441157095', '5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-3,6-dimethyl-3H,4H-furo[2,3-d]pyrimidin-4-one', 'Z2441157095', '5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-3,6-dimethyl-3H,4H-furo[2,3-d]pyrimidin-4-one', None]	366.169191	1.9567600000000005	positive	enamdisc	pluskal_enamine_5008_F16_id
XDWDTXQDMRRQMV-UHFFFAOYSA-N	XDWDTXQDMRRQMV	CC(C1CCCCC1)N(C)C(=O)Nc1cn(C)nc1C(F)(F)F	CC(C1CCCCC1)N(C)C(=O)Nc1cn(C)nc1C(F)(F)F	Z2017410840	['Z2017410840', '1-(1-cyclohexylethyl)-1-methyl-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]urea', 'Z2017410840', '1-(1-cyclohexylethyl)-1-methyl-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]urea', None]	332.182396	3.4360800000000022	positive	enamdisc	pluskal_enamine_5008_F16_id
POKRKZHLPHJORL-UHFFFAOYSA-N	POKRKZHLPHJORL	CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1	CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1	2-(dimethylamino)-1-{4-[5-(1H-1,2,3,4-tetrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl}ethan-1-one	['2-(dimethylamino)-1-{4-[5-(1H-1,2,3,4-tetrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl}ethan-1-one']	344.170922	-1.3414199999999965	both	enamdisc	pluskal_enamine_5008_F16_id
DYDJGMUWGMEPGX-UHFFFAOYSA-N	DYDJGMUWGMEPGX	Cn1nc(C(F)(F)F)cc1CNC1CCNC12CCC2	Cn1nc(C(F)(F)F)cc1CNC1CCNC12CCC2	Z2752783359	['Z2752783359', 'N-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-5-azaspiro[3.4]octan-8-amine', 'Z2752783359', 'N-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-5-azaspiro[3.4]octan-8-amine', None]	288.156181	1.70368	positive	enamdisc	pluskal_enamine_5008_F16_id
QPMZJCMVMDVSQZ-UHFFFAOYSA-N	QPMZJCMVMDVSQZ	CC(C)NC(=O)CSc1ccccc1C(=O)N(C)CCN(C)c1ccccc1	CC(C)NC(=O)CSc1ccccc1C(=O)N(C)CCN(C)c1ccccc1	Z1151443310	['Z1151443310', 'N-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-({[(propan-2-yl)carbamoyl]methyl}sulfanyl)benzamide', 'Z1151443310', 'N-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-({[(propan-2-yl)carbamoyl]methyl}sulfanyl)benzamide', None]	399.198048	2.968370000000001	positive	enamdisc	pluskal_enamine_5008_F16_id
ITTQEGIETKCYND-UHFFFAOYSA-N	ITTQEGIETKCYND	O=C(CCC1CCCCCC1)N1CCC(c2cnco2)CC1	O=C(CCC1CCCCCC1)N1CCC(c2cnco2)CC1	CHEMBL4944839	['CHEMBL4944839', 'Z3063544892', '3-cycloheptyl-1-[4-(1,3-oxazol-5-yl)piperidin-1-yl]propan-1-one', 'CHEMBL4944839', '3-cycloheptyl-1-[4-(1,3-oxazol-5-yl)piperidin-1-yl]propan-1-one', None]	304.215078	4.076490000000003	positive	enamdisc	pluskal_enamine_5008_F16_id
XTZREUDNDCYQGF-UHFFFAOYSA-N	XTZREUDNDCYQGF	CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1	CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1	AKOS033150201	['AKOS033150201', 'Z1188306350', '1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-3-methylurea', 'AKOS033150201', '1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-3-methylurea', None]	266.163043	0.92807	positive	enamdisc	pluskal_enamine_5008_F16_id
FQMTZXFBVWHNLK-UHFFFAOYSA-N	FQMTZXFBVWHNLK	CN1CCN(C(=O)c2cc(OCC3CCCO3)ccc2)CC1=O	CN1CCN(C(=O)c2cc(OCC3CCCO3)ccc2)CC1=O	AKOS033194466	['AKOS033194466', 'Z1252002946', '1-methyl-4-{3-[(oxolan-2-yl)methoxy]benzoyl}piperazin-2-one', 'AKOS033194466', '1-methyl-4-{3-[(oxolan-2-yl)methoxy]benzoyl}piperazin-2-one', None]	318.157957	0.6414799999999996	positive	enamdisc	pluskal_enamine_5008_F16_id
AXGBGAQLJDPZFH-UHFFFAOYSA-N	AXGBGAQLJDPZFH	COc1cccc(C(O)CNC(=O)NC(C)c2cc(OC)ccc2)c1	COc1cccc(C(O)CNC(=O)NC(C)c2cc(OC)ccc2)c1	Z1177156455	['Z1177156455', '1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(3-methoxyphenyl)ethyl]urea', 'Z1177156455', '1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(3-methoxyphenyl)ethyl]urea', None]	344.173607	1.7633599999999996	both	enamdisc	pluskal_enamine_5008_F17_id
TZRMUMUFWNGXAK-UHFFFAOYSA-N	TZRMUMUFWNGXAK	Cc1noc(C2CCN(CC(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)n1	Cc1noc(C2CCN(CC(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)n1	CHEMBL4938362	['CHEMBL4938362', 'AKOS034541627', 'Z730770752', '2-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetyl]amino]-N-(2-methylpropyl)benzamide', '2-{2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamido}-N-(2-methylpropyl)benzamide', 'CHEMBL4938362', '2-{2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamido}-N-(2-methylpropyl)benzamide', None]	399.22704	2.03718	positive	enamdisc	pluskal_enamine_5008_F17_id
MNNLSUQYTIVVBS-UHFFFAOYSA-N	MNNLSUQYTIVVBS	CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1	CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1	CHEMBL4898484	['CHEMBL4898484', 'Z2953782399', '6-ethyl-2-hydroxy-N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyridine-3-carboxamide', 'CHEMBL4898484', '6-ethyl-2-hydroxy-N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyridine-3-carboxamide', None]	288.158626	1.95018	both	enamdisc	pluskal_enamine_5008_F17_id
ZWRISVSBBQISLR-UHFFFAOYSA-N	ZWRISVSBBQISLR	Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O	Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O	AKOS025623741	['AKOS025623741', '1-(3-{2,4-dimethylpyrimido[1,2-b]indazol-3-yl}propanoyl)pyrrolidine-2-carboxylic acid', 'AKOS025623741', '1-(3-{2,4-dimethylpyrimido[1,2-b]indazol-3-yl}propanoyl)pyrrolidine-2-carboxylic acid', None]	366.169191	1.7007799999999995	both	enamdisc	pluskal_enamine_5008_F17_id
XBVMSKPBYMGAOB-UHFFFAOYSA-N	XBVMSKPBYMGAOB	COCCS(=O)(=O)NCc1nc2c(ccc(F)c2F)[nH]1	COCCS(=O)(=O)NCc1nc2c(ccc(F)c2F)[nH]1	N-[(4,5-difluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-methoxyethane-1-sulfonamide	['N-[(4,5-difluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-methoxyethane-1-sulfonamide']	305.064569	0.4237700000000001	both	enamdisc	pluskal_enamine_5008_F17_id
UFLLYVCOFFDUHM-UHFFFAOYSA-N	UFLLYVCOFFDUHM	COc1c(C)c(C(=O)NC2CN(C3CCCN(C)C3=O)C2)cnc1	COc1c(C)c(C(=O)NC2CN(C3CCCN(C)C3=O)C2)cnc1	Z2762877718	['Z2762877718', '5-methoxy-4-methyl-N-[1-(1-methyl-2-oxopiperidin-3-yl)azetidin-3-yl]pyridine-3-carboxamide', 'Z2762877718', '5-methoxy-4-methyl-N-[1-(1-methyl-2-oxopiperidin-3-yl)azetidin-3-yl]pyridine-3-carboxamide', None]	332.184841	-0.1384099999999986	positive	enamdisc	pluskal_enamine_5008_F17_id
OXFBJIQTRIRTGY-UHFFFAOYSA-N	OXFBJIQTRIRTGY	CC(C)Cn1cc(NC(=O)NC2(C)CCOC2)cn1	CC(C)Cn1cc(NC(=O)NC2(C)CCOC2)cn1	Z1518824754	['Z1518824754', '1-(3-methyloxolan-3-yl)-3-[1-(2-methylpropyl)-1H-pyrazol-4-yl]urea', 'Z1518824754', '1-(3-methyloxolan-3-yl)-3-[1-(2-methylpropyl)-1H-pyrazol-4-yl]urea', None]	266.174276	1.4589899999999998	both	enamdisc	pluskal_enamine_5008_F17_id
MONFGWCJJSZOJC-GICMACPYSA-N	MONFGWCJJSZOJC	COc1cccc(C2CN(C(=O)C3CCCC(=O)N3)CCO2)c1	COc1cccc(C2CN(C(=O)[C@H]3CCCC(=O)N3)CCO2)c1	Z1997156468	['Z1997156468', '(6R)-6-[2-(3-methoxyphenyl)morpholine-4-carbonyl]piperidin-2-one', 'Z1997156468', '(6R)-6-[2-(3-methoxyphenyl)morpholine-4-carbonyl]piperidin-2-one', None]	318.157957	0.7466800000000002	positive	enamdisc	pluskal_enamine_5008_F17_id
LHXMUDRICHRDLX-UHFFFAOYSA-N	LHXMUDRICHRDLX	CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1	CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1	AKOS010235784	['AKOS010235784', 'Z728852510', '2-[(3-fluoro-4-methoxyphenyl)sulfonyl-propylamino]acetic acid', '2-(N-propyl-3-fluoro-4-methoxybenzenesulfonamido)acetic acid', 'AKOS010235784', '2-(N-propyl-3-fluoro-4-methoxybenzenesulfonamido)acetic acid', None]	305.073322	0.74918	negative	enamdisc	pluskal_enamine_5008_F18_id
GYUCXCLNDPLJPA-UHFFFAOYSA-N	GYUCXCLNDPLJPA	CCCOCC(=O)N1CCC(n2c(=O)[nH]c3c2nccc3)CC1	CCCOCC(=O)N1CCC(n2c(=O)[nH]c3c2nccc3)CC1	CHEMBL4938305	['CHEMBL4938305', 'AKOS034074268', 'Z2900718991', '3-[1-(2-propoxyacetyl)piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-one', '3-[1-(2-propoxyacetyl)piperidin-4-yl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', 'CHEMBL4938305', '3-[1-(2-propoxyacetyl)piperidin-4-yl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', None]	318.169191	1.78617	both	enamdisc	pluskal_enamine_5008_F18_id
KWELFUAPBNRAPU-UHFFFAOYSA-N	KWELFUAPBNRAPU	CCN(CC1CCCO1)C(=O)Nc1cc(C)nn1C	CCN(CC1CCCO1)C(=O)Nc1cc(C)nn1C	1-(1,3-dimethyl-1H-pyrazol-5-yl)-3-ethyl-3-[(oxolan-2-yl)methyl]urea	['1-(1,3-dimethyl-1H-pyrazol-5-yl)-3-ethyl-3-[(oxolan-2-yl)methyl]urea']	266.174276	1.3259999999999998	positive	enamdisc	pluskal_enamine_5008_F18_id
RLUUCPVEQXGZTQ-RHSMWYFYSA-N	RLUUCPVEQXGZTQ	CCc1nnc(C2CC(O)CN2C(=O)c2c(C)nc3cc(C)ccc3c2)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2c(C)nc3cc(C)ccc3c2)o1	Z1753996693	['Z1753996693', '(3R,5R)-1-(2,7-dimethylquinoline-3-carbonyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', 'Z1753996693', '(3R,5R)-1-(2,7-dimethylquinoline-3-carbonyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', None]	366.169191	2.04317	positive	enamdisc	pluskal_enamine_5008_F18_id
FEZBNFNBHNVJAM-UHFFFAOYSA-N	FEZBNFNBHNVJAM	COc1cccc(CC(NC(=O)C2CCCN(C(=O)N3CCCC3)C2)C2CC2)c1	COc1cccc(CC(NC(=O)C2CCCN(C(=O)N3CCCC3)C2)C2CC2)c1	Z1518637179	['Z1518637179', 'N-[1-cyclopropyl-2-(3-methoxyphenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide', 'Z1518637179', 'N-[1-cyclopropyl-2-(3-methoxyphenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide', None]	399.252192	2.5431800000000004	both	enamdisc	pluskal_enamine_5008_F18_id
DBFTYKXYLCZMOD-UHFFFAOYSA-N	DBFTYKXYLCZMOD	CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2	CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2	AKOS034609900	"['AKOS034609900' 'Z821761740'
 'N-(2,3-dihydro-1H-inden-5-yl)-2-(3,3-dimethylmorpholin-4-yl)acetamide']"	288.183778	1.73457	positive	enamdisc	pluskal_enamine_5008_F18_id
SOQIJMKIUXXIGY-UHFFFAOYSA-N	SOQIJMKIUXXIGY	OC(COc1ccc2cc[nH]c2c1)CN1CCC2(CCOCC2)CC1	OC(COc1ccc2cc[nH]c2c1)CN1CCC2(CCOCC2)CC1	AKOS034088145	['AKOS034088145', 'Z2949568835', '1-(1H-indol-6-yloxy)-3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-2-ol', '1-(1H-indol-6-yloxy)-3-{3-oxa-9-azaspiro[5.5]undecan-9-yl}propan-2-ol', 'AKOS034088145', '1-(1H-indol-6-yloxy)-3-{3-oxa-9-azaspiro[5.5]undecan-9-yl}propan-2-ol', None]	344.209993	1.90937	both	enamdisc	pluskal_enamine_5008_F18_id
IBONJWXCQGWLFJ-UHFFFAOYSA-N	IBONJWXCQGWLFJ	CC1(C)CC(NC(=O)N2CCC(c3ccc(O)cc3)CC2)CCO1	CC1(C)CC(NC(=O)N2CCC(c3ccc(O)cc3)CC2)CCO1	Z1510542517	"['Z1510542517'
 'N-(2,2-dimethyloxan-4-yl)-4-(4-hydroxyphenyl)piperidine-1-carboxamide']"	332.209993	2.721680000000001	positive	enamdisc	pluskal_enamine_5008_F18_id
JDNCZPDUPQBLHQ-UHFFFAOYSA-N	JDNCZPDUPQBLHQ	COc1ccccc1C1CCCN1CC(=O)NCC1CC1	COc1ccccc1C1CCCN1CC(=O)NCC1CC1	AKOS033029294	['AKOS033029294', 'Z1084387488', 'N-(cyclopropylmethyl)-2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]acetamide', 'AKOS033029294', 'N-(cyclopropylmethyl)-2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]acetamide', None]	288.183778	1.84118	positive	enamdisc	pluskal_enamine_5008_F19_id
HBZMWMSZDXRELI-UHFFFAOYSA-N	HBZMWMSZDXRELI	O=C1CCCCN1Cc1cn(Cc2cc(Cl)cnc2)nn1	O=C1CCCCN1Cc1cn(Cc2cc(Cl)cnc2)nn1	Z2846355549	['Z2846355549', '1-({1-[(5-chloropyridin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-2-one', 'Z2846355549', '1-({1-[(5-chloropyridin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-2-one', None]	305.104338	1.77788	positive	enamdisc	pluskal_enamine_5008_F19_id
STSAAMVHZMHGOE-UHFFFAOYSA-N	STSAAMVHZMHGOE	CN(CC1COc2ccccc2O1)C(C(=O)O)c1cscc1	CN(CC1COc2ccccc2O1)C(C(=O)O)c1cscc1	CHEMBL4977725	['CHEMBL4977725', '2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl](methyl)amino}-2-(thiophen-3-yl)acetic acid', 'CHEMBL4977725', '2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl](methyl)amino}-2-(thiophen-3-yl)acetic acid', None]	319.087829	1.6660699999999995	both	enamdisc	pluskal_enamine_5008_F19_id
OXADSCHPQBALSK-UHFFFAOYSA-N	OXADSCHPQBALSK	COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2	COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2	Z2116500543	['Z2116500543', '2-methoxy-N-[(2-methyl-1-phenyl-1H-imidazol-5-yl)methyl]-4-azatricyclo[4.2.1.0,3,7]nonane-4-carboxamide', 'Z2116500543', '2-methoxy-N-[(2-methyl-1-phenyl-1H-imidazol-5-yl)methyl]-4-azatricyclo[4.2.1.0,3,7]nonane-4-carboxamide', None]	366.205576	2.44609	positive	enamdisc	pluskal_enamine_5008_F19_id
ATYRAHDUFJGTJK-UHFFFAOYSA-N	ATYRAHDUFJGTJK	O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1	O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1	AKOS017455954	['AKOS017455954', 'Z1335064761', '2-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}acetic acid', 'AKOS017455954', '2-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}acetic acid', None]	267.092914	1.94919	both	enamdisc	pluskal_enamine_5008_F19_id
WILDSZNSAJLZCM-UHFFFAOYSA-N	WILDSZNSAJLZCM	Cc1c(NC(=O)N2CCC(c3ccnn3C)CC2)cnn1CC(C)C	Cc1c(NC(=O)N2CCC(c3ccnn3C)CC2)cnn1CC(C)C	AKOS033424610	['AKOS033424610', 'Z1555250051', 'N-[5-methyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]-4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide', 'AKOS033424610', 'N-[5-methyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]-4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide', None]	344.23246	2.5024900000000008	both	enamdisc	pluskal_enamine_5008_F19_id
ACJCMXUGBNPKEK-UHFFFAOYSA-N	ACJCMXUGBNPKEK	CCC(NC(=O)N1CC2COCC(C1)O2)c1ccc(C(C)C)cc1	CCC(NC(=O)N1CC2COCC(C1)O2)c1ccc(C(C)C)cc1	N-{1-[4-(propan-2-yl)phenyl]propyl}-3,9-dioxa-7-azabicyclo[3.3.1]nonane-7-carboxamide	['N-{1-[4-(propan-2-yl)phenyl]propyl}-3,9-dioxa-7-azabicyclo[3.3.1]nonane-7-carboxamide']	332.209993	2.9608800000000013	positive	enamdisc	pluskal_enamine_5008_F19_id
WRVJFOJDZPHBLJ-UHFFFAOYSA-N	WRVJFOJDZPHBLJ	Cc1cc(CN(CC(C)C)C(=O)C2CCN(C)C(=O)C2)nc(N2CCCCC2)n1	Cc1cc(CN(CC(C)C)C(=O)C2CCN(C)C(=O)C2)nc(N2CCCCC2)n1	Z1546555454	['Z1546555454', '1-methyl-N-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]methyl}-N-(2-methylpropyl)-2-oxopiperidine-4-carboxamide', 'Z1546555454', '1-methyl-N-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]methyl}-N-(2-methylpropyl)-2-oxopiperidine-4-carboxamide', None]	401.279075	2.1382900000000005	positive	enamdisc	pluskal_enamine_5008_F19_id
RCQFUWGNXSAYPM-UHFFFAOYSA-N	RCQFUWGNXSAYPM	Cc1c(C(=O)O)sc(C2CCN(C(=O)c3ccc[nH]3)CC2)n1	Cc1c(C(=O)O)sc(C2CCN(C(=O)c3ccc[nH]3)CC2)n1	Z2755691763	['Z2755691763', '4-methyl-2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid', 'Z2755691763', '4-methyl-2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid', None]	319.099062	2.27878	both	enamdisc	pluskal_enamine_5008_F20_id
WINAPZRDESUVRK-UHFFFAOYSA-N	WINAPZRDESUVRK	CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1	CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1	Z770082084	['Z770082084', 'N-ethyl-4-[2-(5-sulfamoylthiophen-2-yl)acetamido]benzamide', 'Z770082084', 'N-ethyl-4-[2-(5-sulfamoylthiophen-2-yl)acetamido]benzamide', None]	367.066048	0.7283599999999999	both	enamdisc	pluskal_enamine_5008_F20_id
AMILAWWZLDWICW-UHFFFAOYSA-N	AMILAWWZLDWICW	CCn1c(NC(=O)c2nccnc2)nc2ccccc21	CCn1c(NC(=O)c2nccnc2)nc2ccccc21	AKOS008763239	['AKOS008763239', 'N-(1-ethylbenzimidazol-2-yl)pyrazine-2-carboxamide', 'Z68639816', 'N-(1-ethyl-1H-1,3-benzodiazol-2-yl)pyrazine-2-carboxamide', 'AKOS008763239', 'N-(1-ethyl-1H-1,3-benzodiazol-2-yl)pyrazine-2-carboxamide', None]	267.11201	1.23476	positive	enamdisc	pluskal_enamine_5008_F20_id
DOZCKOACHHYZRJ-UHFFFAOYSA-N	DOZCKOACHHYZRJ	CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1	CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1	AKOS031298264	['AKOS031298264', 'Z1702637970', 'N-[2-(cyclohept-1-en-1-yl)ethyl]-4-(1-ethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide', 'AKOS031298264', 'N-[2-(cyclohept-1-en-1-yl)ethyl]-4-(1-ethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide', None]	344.257612	4.017890000000003	positive	enamdisc	pluskal_enamine_5008_F20_id
HTZTXVVRYHUYKD-UHFFFAOYSA-N	HTZTXVVRYHUYKD	CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1	CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1	Z3765847285	['Z3765847285', '2-(4-{[6-(2-bromophenoxy)pyrimidin-4-yl]amino}-1H-pyrazol-1-yl)-N-methylacetamide', 'Z3765847285', '2-(4-{[6-(2-bromophenoxy)pyrimidin-4-yl]amino}-1H-pyrazol-1-yl)-N-methylacetamide', None]	402.043986	1.0314599999999996	both	enamdisc	pluskal_enamine_5008_F20_id
YEAPGKCMIODERD-UHFFFAOYSA-N	YEAPGKCMIODERD	Cc1cc(S(=O)(=O)N2CCCCC2c2ccn[nH]2)ccc1	Cc1cc(S(=O)(=O)N2CCCCC2c2ccn[nH]2)ccc1	Z2069612796	['Z2069612796', '1-(3-methylbenzenesulfonyl)-2-(1H-pyrazol-3-yl)piperidine', 'Z2069612796', '1-(3-methylbenzenesulfonyl)-2-(1H-pyrazol-3-yl)piperidine', None]	305.119798	2.41659	positive	enamdisc	pluskal_enamine_5008_F20_id
GZYNMIDSINQSAQ-UHFFFAOYSA-N	GZYNMIDSINQSAQ	O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1	O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1	AKOS026856532	['AKOS026856532', 'Z85894415', '1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidine-3-carboxylic acid', 'AKOS026856532', '1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidine-3-carboxylic acid', None]	333.076786	3.102070000000002	both	enamdisc	pluskal_enamine_5008_F20_id
HRZZHLOEGREYRM-UHFFFAOYSA-N	HRZZHLOEGREYRM	CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1	CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1	AKOS031905887	['AKOS031905887', 'Z2203454968', '[1-(2-cyclopropylpyridine-3-carbonyl)-3-propylpyrrolidin-3-yl]methanol', 'AKOS031905887', '[1-(2-cyclopropylpyridine-3-carbonyl)-3-propylpyrrolidin-3-yl]methanol', None]	288.183778	2.4742800000000003	positive	enamdisc	pluskal_enamine_5008_F20_id
PBLAKOPEQRJDJR-UHFFFAOYSA-N	PBLAKOPEQRJDJR	Cc1nc2c(ccc(C(=O)N3CCCC(C4CCCNC4)C3)c2)n1-c1ccccc1	Cc1nc2c(ccc(C(=O)N3CCCC(C4CCCNC4)C3)c2)n1-c1ccccc1	Z4873991032	"['Z4873991032', ""1-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)-3,3'-bipiperidine"", 'Z4873991032', ""1-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)-3,3'-bipiperidine"", None]"	402.241962	3.4578700000000024	positive	enamdisc	pluskal_enamine_5008_F21_id
MDJCBXUVEXDXAI-KFTPUPIBSA-N	MDJCBXUVEXDXAI	O=C(NC1CC1C1CCCCC1)C1CCCn2ncnc12	O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc12	AKOS034820087	['AKOS034820087', 'Z2832185042', 'N-[(1R,2S)-2-cyclohexylcyclopropyl]-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide', 'AKOS034820087', 'N-[(1R,2S)-2-cyclohexylcyclopropyl]-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide', None]	288.195011	2.18579	positive	enamdisc	pluskal_enamine_5008_F21_id
RDZQALFMQHPQDF-UHFFFAOYSA-N	RDZQALFMQHPQDF	Cn1ncc2c1nc(Nc1cc(Oc3ccccc3)ccc1)[nH]c2=O	Cn1ncc2c1nc(Nc1cc(Oc3ccccc3)ccc1)[nH]c2=O	Z1576485015	['Z1576485015', '1-methyl-6-[(3-phenoxyphenyl)amino]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z1576485015', '1-methyl-6-[(3-phenoxyphenyl)amino]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	333.122575	1.97793	both	enamdisc	pluskal_enamine_5008_F21_id
IGXBTCSBZYKZRB-UHFFFAOYSA-N	IGXBTCSBZYKZRB	O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O	O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O	Z1507464558	['Z1507464558', '1-(2-fluorophenyl)-4-hydroxy-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide', 'Z1507464558', '1-(2-fluorophenyl)-4-hydroxy-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide', None]	319.13322	1.0431699999999993	positive	enamdisc	pluskal_enamine_5008_F21_id
BLMCSEDJDXKWPP-UHFFFAOYSA-N	BLMCSEDJDXKWPP	CC(C)C(C)(NCc1nc(C(C)(C)C)co1)C(N)=O	CC(C)C(C)(NCc1nc(C(C)(C)C)co1)C(N)=O	Z2891249906	['Z2891249906', '2-{[(4-tert-butyl-1,3-oxazol-2-yl)methyl]amino}-2,3-dimethylbutanamide', 'Z2891249906', '2-{[(4-tert-butyl-1,3-oxazol-2-yl)methyl]amino}-2,3-dimethylbutanamide', None]	267.194677	1.85228	positive	enamdisc	pluskal_enamine_5008_F21_id
OVFGTFCLAJBDJF-UHFFFAOYSA-N	OVFGTFCLAJBDJF	COc1cc(NS(=O)(=O)c2cc(Cl)c(C(=O)O)cc2)nn1C	COc1cc(NS(=O)(=O)c2cc(Cl)c(C(=O)O)cc2)nn1C	2-chloro-4-[(5-methoxy-1-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid	['2-chloro-4-[(5-methoxy-1-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid']	345.018619	0.5753599999999996	both	enamdisc	pluskal_enamine_5008_F21_id
CGUVWPMUUHEFJD-UHFFFAOYSA-N	CGUVWPMUUHEFJD	COc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cncc3)CC2)cc1	COc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cncc3)CC2)cc1	AKOS033275184	['AKOS033275184', 'Z1343414534', '1-(3-chloropyridin-4-yl)-4-(4-methoxybenzenesulfonyl)piperazine', 'AKOS033275184', '1-(3-chloropyridin-4-yl)-4-(4-methoxybenzenesulfonyl)piperazine', None]	367.07574	1.30347	positive	enamdisc	pluskal_enamine_5008_F21_id
KZYMXFGNKYJPFX-UHFFFAOYSA-N	KZYMXFGNKYJPFX	CCC1(CNC(=O)c2cc3c(nc2)SCC(=O)N3)CCC1	CCC1(CNC(=O)c2cc3c(nc2)SCC(=O)N3)CCC1	AKOS034138425	['AKOS034138425', 'Z3063545108', 'N-[(1-ethylcyclobutyl)methyl]-2-oxo-1H-pyrido[2,3-b][1,4]thiazine-7-carboxamide', 'N-[(1-ethylcyclobutyl)methyl]-2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazine-7-carboxamide', 'AKOS034138425', 'N-[(1-ethylcyclobutyl)methyl]-2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazine-7-carboxamide', None]	305.119798	1.89257	both	enamdisc	pluskal_enamine_5008_F21_id
UWCBIITVPHFKRE-UHFFFAOYSA-N	UWCBIITVPHFKRE	Cn1c(CO)nnc1C1CCCNC1	Cn1c(CO)nnc1C1CCCNC1	1377187-37-5	"['1377187-37-5'
 '(4-Methyl-5-(piperidin-3-yl)-4H-1,2,4-triazol-3-yl)methanol'
 '[4-methyl-5-(piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol'
 '[4-methyl-5-(3-piperidinyl)-4H-1,2,4-triazol-3-yl]methanol'
 'EN300-1666679' '1609395-72-3'
 '[4-Methyl-5-(3-piperidinyl)-4H-1,2,4-triazol-3-yl]methanol dihydrochloride'
 '(4-Methyl-5-(piperidin-3-yl)-4H-1,2,4-triazol-3-yl)methanol dihydrochloride'
 '(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)methanol;dihydrochloride'
 '(4-Methyl-5-(piperidin-3-yl)-4H-1,2,4-triazol-3-yl)methanoldihydrochloride'
 '[4-methyl-5-(piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol dihydrochloride'
 'MFCD28024700' 'AKOS027426551' 'BS-40205' 'EN300-1666678' 'Z3072402205'
 '[4-Methyl-5-(3-piperidinyl)-4H-1,2,4-triazol-3-yl]methanol diHCl']"	196.132411	-0.3350200000000001	positive	enamdisc	pluskal_enamine_5008_F22_id
ZELDPKIXDHCLCG-UHFFFAOYSA-N	ZELDPKIXDHCLCG	Cc1c(S(=O)(=O)N2CCCC(CCC(=O)O)C2)cc(Cl)cc1	Cc1c(S(=O)(=O)N2CCCC(CCC(=O)O)C2)cc(Cl)cc1	AKOS033574647	['AKOS033574647', 'Z852070024', '3-[1-(5-Chloro-2-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid', '3-[1-(5-chloro-2-methylbenzenesulfonyl)piperidin-3-yl]propanoic acid', 'AKOS033574647', '3-[1-(5-chloro-2-methylbenzenesulfonyl)piperidin-3-yl]propanoic acid', None]	345.080157	2.7512000000000008	both	enamdisc	pluskal_enamine_5008_F22_id
DRRHNEKRJHBYAL-UHFFFAOYSA-N	DRRHNEKRJHBYAL	Cc1nn(-c2cccc(NC(=O)c3cc(-c4cocc4)n[nH]3)c2)cc1	Cc1nn(-c2cccc(NC(=O)c3cc(-c4cocc4)n[nH]3)c2)cc1	Z1001097754	['Z1001097754', '3-(furan-3-yl)-N-[3-(3-methyl-1H-pyrazol-1-yl)phenyl]-1H-pyrazole-5-carboxamide', 'Z1001097754', '3-(furan-3-yl)-N-[3-(3-methyl-1H-pyrazol-1-yl)phenyl]-1H-pyrazole-5-carboxamide', None]	333.122575	2.3560600000000003	both	enamdisc	pluskal_enamine_5008_F22_id
YBIFJVBTBDHLCV-UHFFFAOYSA-N	YBIFJVBTBDHLCV	Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1	Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1	AKOS033931304	['AKOS033931304', 'Z2506418931', '2-(4-Fluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]acetic acid', '2-(4-fluorophenyl)-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperazin-1-yl]acetic acid', 'AKOS033931304', '2-(4-fluorophenyl)-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperazin-1-yl]acetic acid', None]	319.144453	0.4667800000000002	both	enamdisc	pluskal_enamine_5008_F22_id
UMAUBYXOOYXTJL-UHFFFAOYSA-N	UMAUBYXOOYXTJL	Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O	Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O	Z1500299501	['Z1500299501', '5-amino-6-[4-(9H-fluoren-9-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z1500299501', '5-amino-6-[4-(9H-fluoren-9-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	403.16444	2.04822	both	enamdisc	pluskal_enamine_5008_F22_id
FPXKUCAARFUEIF-UHFFFAOYSA-N	FPXKUCAARFUEIF	Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2	Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2	Z2606432417	['Z2606432417', 'N-[(4-cyclopropyl-1-methyl-1H-pyrazol-5-yl)methyl]-2-azaspiro[3.4]octane-1-carboxamide', 'Z2606432417', 'N-[(4-cyclopropyl-1-methyl-1H-pyrazol-5-yl)methyl]-2-azaspiro[3.4]octane-1-carboxamide', None]	288.195011	1.3364799999999994	positive	enamdisc	pluskal_enamine_5008_F22_id
VZNUQTMLSJMFMQ-UHFFFAOYSA-N	VZNUQTMLSJMFMQ	O=C(Cn1nnnc1-c1cscc1)N1CCC(Cc2ccccc2)CC1	O=C(Cn1nnnc1-c1cscc1)N1CCC(Cc2ccccc2)CC1	CHEMBL4992720	['CHEMBL4992720', 'AKOS033915718', '1-(4-benzylpiperidin-1-yl)-2-[5-(thiophen-3-yl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one', 'CHEMBL4992720', '1-(4-benzylpiperidin-1-yl)-2-[5-(thiophen-3-yl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one', None]	367.146681	2.44817	positive	enamdisc	pluskal_enamine_5008_F22_id
FKFQAKDELXHMCF-UHFFFAOYSA-N	FKFQAKDELXHMCF	Cc1c2cc(C(=O)NCC3(CF)CCOCC3)oc2ccc1	Cc1c2cc(C(=O)NCC3(CF)CCOCC3)oc2ccc1	Z2960159267	['Z2960159267', 'N-{[4-(fluoromethyl)oxan-4-yl]methyl}-4-methyl-1-benzofuran-2-carboxamide', 'Z2960159267', 'N-{[4-(fluoromethyl)oxan-4-yl]methyl}-4-methyl-1-benzofuran-2-carboxamide', None]	305.142722	2.699480000000001	positive	enamdisc	pluskal_enamine_5008_F22_id
NJEZOWSJIGOCNK-UHFFFAOYSA-N	NJEZOWSJIGOCNK	Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1	Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1	AKOS020201105	['AKOS020201105', 'Z1464088614', '2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)morpholin-3-yl]acetic acid', 'AKOS020201105', '2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)morpholin-3-yl]acetic acid', None]	268.105922	0.4430099999999996	both	enamdisc	pluskal_enamine_5008_G3_id
AZXXUBXEWCLUBA-UHFFFAOYSA-N	AZXXUBXEWCLUBA	CN(Cc1cnccc1)S(=O)(=O)c1cc2c(cc1)NC(=O)CCC2	CN(Cc1cnccc1)S(=O)(=O)c1cc2c(cc1)NC(=O)CCC2	N-methyl-2-oxo-N-[(pyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide	['N-methyl-2-oxo-N-[(pyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide']	345.114712	1.57906	both	enamdisc	pluskal_enamine_5008_G3_id
HGPQXNIRJBDKGU-UHFFFAOYSA-N	HGPQXNIRJBDKGU	O=C1COCC(CC2CN(C(=O)c3cc(-n4cnnn4)ccc3)c3ccccc32)N1	O=C1COCC(CC2CN(C(=O)c3cc(-n4cnnn4)ccc3)c3ccccc32)N1	Z2099243072	['Z2099243072', '5-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,3-dihydro-1H-indol-3-yl}methyl)morpholin-3-one', 'Z2099243072', '5-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,3-dihydro-1H-indol-3-yl}methyl)morpholin-3-one', None]	404.159689	0.6313600000000001	both	enamdisc	pluskal_enamine_5008_G3_id
NZEILCZFBMOELD-UHFFFAOYSA-N	NZEILCZFBMOELD	COCCS(=O)(=O)Nc1c(Cl)c2c(cc1)[nH]nc2	COCCS(=O)(=O)Nc1c(Cl)c2c(cc1)[nH]nc2	Z3216011213	['Z3216011213', 'N-(4-chloro-1H-indazol-5-yl)-2-methoxyethane-1-sulfonamide', 'Z3216011213', 'N-(4-chloro-1H-indazol-5-yl)-2-methoxyethane-1-sulfonamide', None]	289.02879	0.7953699999999999	negative	enamdisc	pluskal_enamine_5008_G3_id
LEKHDRDSIGBYHK-UHFFFAOYSA-N	LEKHDRDSIGBYHK	CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1	CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1	Z1531772283	['Z1531772283', 'N-[1-(3-fluoropyridin-2-yl)-1H-pyrazol-3-yl]-3-methyl-1,4-oxazepane-4-carboxamide', 'Z1531772283', 'N-[1-(3-fluoropyridin-2-yl)-1H-pyrazol-3-yl]-3-methyl-1,4-oxazepane-4-carboxamide', None]	319.144453	1.4784799999999998	positive	enamdisc	pluskal_enamine_5008_G3_id
NZECSDCGSKQAOB-UHFFFAOYSA-N	NZECSDCGSKQAOB	Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1	Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1	AKOS033761904	"['AKOS033761904' 'Z2110694894'
 '4-amino-2-cyclopropyl-N-[3-(morpholine-4-carbonyl)phenyl]pyrimidine-5-carboxamide']"	367.16444	0.7355499999999999	both	enamdisc	pluskal_enamine_5008_G3_id
OXMJMDMZXWLVMA-WDEREUQCSA-N	OXMJMDMZXWLVMA	CCOc1ncnc(N2CC(OC)CC2c2nnc(C)o2)c1	CCOc1ncnc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)c1	Z1754413058	['Z1754413058', '4-ethoxy-6-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pyrimidine', 'Z1754413058', '4-ethoxy-6-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pyrimidine', None]	305.148789	0.5806799999999999	positive	enamdisc	pluskal_enamine_5008_G3_id
ZSQTZTBQKFLQFW-UHFFFAOYSA-N	ZSQTZTBQKFLQFW	Cn1cc(C2CCN(C(=O)COc3ccccc3Cl)CC2)cn1	Cn1cc(C2CCN(C(=O)COc3ccccc3Cl)CC2)cn1	AKOS033187050	['AKOS033187050', 'Z1240413533', '2-(2-chlorophenoxy)-1-[4-(1-methyl-1H-pyrazol-4-yl)piperidin-1-yl]ethan-1-one', 'AKOS033187050', '2-(2-chlorophenoxy)-1-[4-(1-methyl-1H-pyrazol-4-yl)piperidin-1-yl]ethan-1-one', None]	333.124405	2.34138	positive	enamdisc	pluskal_enamine_5008_G3_id
IKWZPVLJZYDXIS-UHFFFAOYSA-N	IKWZPVLJZYDXIS	Cc1noc(C)c1CC(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1	Cc1noc(C)c1CC(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1	Z1022558376	['Z1022558376', '2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-{4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one', 'Z1022558376', '2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-{4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one', None]	367.16444	2.08628	positive	enamdisc	pluskal_enamine_5008_G4_id
LVZNEJYOLJGDHS-UHFFFAOYSA-N	LVZNEJYOLJGDHS	Cn1ccc(C(=O)N2CCCCC2C(=O)N2CCOCC2)c1	Cn1ccc(C(=O)N2CCCCC2C(=O)N2CCOCC2)c1	AKOS033337835	['AKOS033337835', 'Z1431954170', '4-[1-(1-methyl-1H-pyrrole-3-carbonyl)piperidine-2-carbonyl]morpholine', 'AKOS033337835', '4-[1-(1-methyl-1H-pyrrole-3-carbonyl)piperidine-2-carbonyl]morpholine', None]	305.173942	0.8238900000000002	missing	enamdisc	pluskal_enamine_5008_G4_id
XEEMJMICHFQMRG-UHFFFAOYSA-N	XEEMJMICHFQMRG	Cn1nc2CCCCc2c1NC(=O)C(=O)N1CCc2c(cnn2-c2ccccc2)C1	Cn1nc2CCCCc2c1NC(=O)C(=O)N1CCc2c(cnn2-c2ccccc2)C1	Z3325175548	['Z3325175548', 'N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-oxo-2-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)acetamide', 'N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-2-oxo-2-{1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide', 'Z3325175548', 'N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-2-oxo-2-{1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide', None]	404.196074	1.2185399999999995	both	enamdisc	pluskal_enamine_5008_G4_id
WZOCHMJLNLVEOB-UHFFFAOYSA-N	WZOCHMJLNLVEOB	CCOc1ccc(C2=CCN(c3c(Cl)c(=O)n(C)nc3)CC2)cc1	CCOc1ccc(C2=CCN(c3c(Cl)c(=O)n(C)nc3)CC2)cc1	Z1564073288	['Z1564073288', '4-chloro-5-[4-(4-ethoxyphenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one', 'Z1564073288', '4-chloro-5-[4-(4-ethoxyphenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one', None]	345.124405	3.128260000000002	positive	enamdisc	pluskal_enamine_5008_G4_id
KEHTXEXUOUDAAF-UHFFFAOYSA-N	KEHTXEXUOUDAAF	C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1	C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1	N-(prop-2-en-1-yl)-5-[3-(pyrrolidine-1-sulfonyl)phenyl]-4H-1,2,4-triazol-3-amine	['N-(prop-2-en-1-yl)-5-[3-(pyrrolidine-1-sulfonyl)phenyl]-4H-1,2,4-triazol-3-amine']	333.125946	0.9854599999999992	both	enamdisc	pluskal_enamine_5008_G4_id
HUNBIQAJPBUYHV-UHFFFAOYSA-N	HUNBIQAJPBUYHV	CCC1(O)CN(S(=O)(=O)c2c(C)oc(C(=O)O)c2)C1	CCC1(O)CN(S(=O)(=O)c2c(C)oc(C(=O)O)c2)C1	Z1908023497	['Z1908023497', '4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl]-5-methylfuran-2-carboxylic acid', 'Z1908023497', '4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl]-5-methylfuran-2-carboxylic acid', None]	289.062008	0.2141900000000002	negative	enamdisc	pluskal_enamine_5008_G4_id
KQRGUEWYCVSGBT-UHFFFAOYSA-N	KQRGUEWYCVSGBT	CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1	CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1	1-(4-methyl-1H-pyrazol-1-yl)-4-[(methylsulfanyl)methyl]cyclohexane-1-carboxylic acid	['1-(4-methyl-1H-pyrazol-1-yl)-4-[(methylsulfanyl)methyl]cyclohexane-1-carboxylic acid']	268.124549	2.4699100000000005	both	enamdisc	pluskal_enamine_5008_G4_id
DTHYGYLALOBXAS-UHFFFAOYSA-N	DTHYGYLALOBXAS	O=C(CN1CCNCC12CCCCC2)NCc1ccc(F)cc1	O=C(CN1CCNCC12CCCCC2)NCc1ccc(F)cc1	2-{1,4-diazaspiro[5.5]undecan-1-yl}-N-[(4-fluorophenyl)methyl]acetamide	['2-{1,4-diazaspiro[5.5]undecan-1-yl}-N-[(4-fluorophenyl)methyl]acetamide']	319.205991	1.99529	positive	enamdisc	pluskal_enamine_5008_G4_id
HHFNTVCYSPAKAU-UHFFFAOYSA-N	HHFNTVCYSPAKAU	CC(C)(C)c1cc(Cn2cnc3c(ccs3)c2=O)no1	CC(C)(C)c1cc(Cn2cnc3c(ccs3)c2=O)no1	AKOS033740451	['AKOS033740451', 'Z2026398418', '3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'AKOS033740451', '3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	289.088498	3.153850000000002	positive	enamdisc	pluskal_enamine_5008_G5_id
MCWUKERCPVNXEP-UHFFFAOYSA-N	MCWUKERCPVNXEP	O=C(Nc1cccc(-c2ccn[nH]2)c1)c1cnc(N2CCCC2)cc1	O=C(Nc1cccc(-c2ccn[nH]2)c1)c1cnc(N2CCCC2)cc1	AKOS033007509	['AKOS033007509', 'Z1049227612', 'N-[3-(1H-pyrazol-5-yl)phenyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide', 'AKOS033007509', 'N-[3-(1H-pyrazol-5-yl)phenyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide', None]	333.15896	2.1282499999999995	both	enamdisc	pluskal_enamine_5008_G5_id
QARMVBKBUGUYCP-UHFFFAOYSA-N	QARMVBKBUGUYCP	O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1	O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1	Z2226340878	['Z2226340878', 'N-({1-[(1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)benzamide', 'Z2226340878', 'N-({1-[(1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)benzamide', None]	367.175673	0.9928699999999993	both	enamdisc	pluskal_enamine_5008_G5_id
YYJQEMUXTPIRCH-UHFFFAOYSA-N	YYJQEMUXTPIRCH	c1ccc2c(c1)ncn2CCc1noc(C2CCC2)n1	c1ccc2c(c1)ncn2CCc1noc(C2CCC2)n1	Z1682441758	['Z1682441758', '1-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,3-benzodiazole', 'Z1682441758', '1-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,3-benzodiazole', None]	268.132411	2.391660000000001	positive	enamdisc	pluskal_enamine_5008_G5_id
IKGVRSJABRFTIH-UHFFFAOYSA-N	IKGVRSJABRFTIH	CC(C)Oc1c(NC(=O)N2CCOCC3(CC3)C2)cccn1	CC(C)Oc1c(NC(=O)N2CCOCC3(CC3)C2)cccn1	Z1643718959	['Z1643718959', 'N-[2-(propan-2-yloxy)pyridin-3-yl]-5-oxa-8-azaspiro[2.6]nonane-8-carboxamide', 'Z1643718959', 'N-[2-(propan-2-yloxy)pyridin-3-yl]-5-oxa-8-azaspiro[2.6]nonane-8-carboxamide', None]	305.173942	1.6700799999999996	positive	enamdisc	pluskal_enamine_5008_G5_id
FZQIAWJCTDCKPW-UHFFFAOYSA-N	FZQIAWJCTDCKPW	O=C(CN1CCN(c2nc3ncc(Cl)cc3cc2)CC1)NC1CC1	O=C(CN1CCN(c2nc3ncc(Cl)cc3cc2)CC1)NC1CC1	AKOS034104001	['AKOS034104001', 'Z2967667296', '2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperazin-1-yl]-N-cyclopropylacetamide', 'AKOS034104001', '2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperazin-1-yl]-N-cyclopropylacetamide', None]	345.135638	0.87477	positive	enamdisc	pluskal_enamine_5008_G5_id
XSPHBAJVPYDILY-UHFFFAOYSA-N	XSPHBAJVPYDILY	COCC(CC(C)C)NCC1CCCc2c1cc(C(=O)O)cc2	COCC(CC(C)C)NCC1CCCc2c1cc(C(=O)O)cc2	8-{[(1-methoxy-4-methylpentan-2-yl)amino]methyl}-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid	['8-{[(1-methoxy-4-methylpentan-2-yl)amino]methyl}-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid']	319.214744	3.2912700000000017	positive	enamdisc	pluskal_enamine_5008_G5_id
XROMWWOVHSBDBM-UHFFFAOYSA-N	XROMWWOVHSBDBM	NS(=O)(=O)c1cccc(NC(=O)C2C3Cc4c(cccc4Br)C32)c1	NS(=O)(=O)c1cccc(NC(=O)C2C3Cc4c(cccc4Br)C32)c1	Z4607589933	['Z4607589933', '5-bromo-N-(3-sulfamoylphenyl)-1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxamide', 'Z4607589933', '5-bromo-N-(3-sulfamoylphenyl)-1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxamide', None]	405.998675	2.0228600000000005	both	enamdisc	pluskal_enamine_5008_G5_id
HTDJNPWTFUHTCM-UHFFFAOYSA-N	HTDJNPWTFUHTCM	Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1	Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1	Z2647720357	['Z2647720357', 'N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-4-methylthiophene-2-carboxamide', 'Z2647720357', 'N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-4-methylthiophene-2-carboxamide', None]	289.094806	2.617300000000001	both	enamdisc	pluskal_enamine_5008_G6_id
NCSQFUJSVAVLPU-UHFFFAOYSA-N	NCSQFUJSVAVLPU	O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1	O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1	AKOS034061177	['AKOS034061177', '2-cyclohexyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethyl]cyclopropane-1-carboxamide', 'AKOS034061177', '2-cyclohexyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethyl]cyclopropane-1-carboxamide', None]	305.173942	2.668980000000001	both	enamdisc	pluskal_enamine_5008_G6_id
OEMWARLIOCBLQN-UHFFFAOYSA-N	OEMWARLIOCBLQN	O=S(=O)(CCC1CC1)N1CCCC1c1ncc(-c2ccccc2)[nH]1	O=S(=O)(CCC1CC1)N1CCCC1c1ncc(-c2ccccc2)[nH]1	Z3268498886	['Z3268498886', '2-[1-(2-cyclopropylethanesulfonyl)pyrrolidin-2-yl]-4-phenyl-1H-imidazole', 'Z3268498886', '2-[1-(2-cyclopropylethanesulfonyl)pyrrolidin-2-yl]-4-phenyl-1H-imidazole', None]	345.151098	2.9087700000000005	both	enamdisc	pluskal_enamine_5008_G6_id
DOHFWDKZZQOCNA-UHFFFAOYSA-N	DOHFWDKZZQOCNA	CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1	CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1	AKOS026483987	['AKOS026483987', 'Z1983660135', '3-(N-methyl-3-carbamoyl-5-chlorobenzenesulfonamido)propanoic acid', 'AKOS026483987', '3-(N-methyl-3-carbamoyl-5-chlorobenzenesulfonamido)propanoic acid', None]	320.02337	0.3713799999999999	negative	enamdisc	pluskal_enamine_5008_G6_id
PQZACYIRDIXGLY-UHFFFAOYSA-N	PQZACYIRDIXGLY	CC(=O)N1CCN(c2nccc(-c3noc(C(C)(C)F)n3)c2)CC1	CC(=O)N1CCN(c2nccc(-c3noc(C(C)(C)F)n3)c2)CC1	AKOS033538803	['AKOS033538803', 'Z1683816654', '1-[4-[4-[5-(2-Fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl]piperazin-1-yl]ethanone', '1-(4-{4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl}piperazin-1-yl)ethan-1-one', 'AKOS033538803', '1-(4-{4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl}piperazin-1-yl)ethan-1-one', None]	333.160103	1.18936	positive	enamdisc	pluskal_enamine_5008_G6_id
KBSUQRZNGYQXME-SNVBAGLBSA-N	KBSUQRZNGYQXME	COCc1nc(NC(=O)NC(CO)C(C)C)ncc1	COCc1nc(NC(=O)N[C@H](CO)C(C)C)ncc1	AKOS034825232	['AKOS034825232', '3-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-[4-(methoxymethyl)pyrimidin-2-yl]urea', 'AKOS034825232', '3-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-[4-(methoxymethyl)pyrimidin-2-yl]urea', None]	268.153541	0.3260799999999992	positive	enamdisc	pluskal_enamine_5008_G6_id
GIKDOTKFBLRYKX-UHFFFAOYSA-N	GIKDOTKFBLRYKX	CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1nn(Cc2ccncc2)cc1	CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1nn(Cc2ccncc2)cc1	Z2107390601	['Z2107390601', '3-cyclopentyl-8-methyl-N-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-3-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', 'Z2107390601', '3-cyclopentyl-8-methyl-N-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-3-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', None]	406.222957	2.6394600000000006	both	enamdisc	pluskal_enamine_5008_G6_id
DFPCTLNLMZLUAM-UHFFFAOYSA-N	DFPCTLNLMZLUAM	COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1	COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1	AKOS033389468	['AKOS033389468', 'Z1515699311', 'N-{1-[4-methoxy-3-(pyridin-2-yl)benzoyl]piperidin-4-yl}-N-methylacetamide', 'AKOS033389468', 'N-{1-[4-methoxy-3-(pyridin-2-yl)benzoyl]piperidin-4-yl}-N-methylacetamide', None]	367.189592	1.94296	positive	enamdisc	pluskal_enamine_5008_G6_id
NDNWKXVCQAMHHJ-UHFFFAOYSA-N	NDNWKXVCQAMHHJ	COc1c(OC(F)F)cc(C(=O)N2CCC(NC(=O)C3CC3)CC2)cc1	COc1c(OC(F)F)cc(C(=O)N2CCC(NC(=O)C3CC3)CC2)cc1	AKOS034326524	['AKOS034326524', 'Z434840270', 'N-[1-[3-(difluoromethoxy)-4-methoxybenzoyl]piperidin-4-yl]cyclopropanecarboxamide', 'N-{1-[3-(difluoromethoxy)-4-methoxybenzoyl]piperidin-4-yl}cyclopropanecarboxamide', 'AKOS034326524', 'N-{1-[3-(difluoromethoxy)-4-methoxybenzoyl]piperidin-4-yl}cyclopropanecarboxamide', None]	368.154764	1.447869999999999	both	enamdisc	pluskal_enamine_5008_G7_id
GSEICBVAZHTACY-UHFFFAOYSA-N	GSEICBVAZHTACY	COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1	COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1	Z2026421734	['Z2026421734', 'methyl 2-[(2-carbamoyl-4-chlorophenoxy)methyl]pyridine-3-carboxylate', 'Z2026421734', 'methyl 2-[(2-carbamoyl-4-chlorophenoxy)methyl]pyridine-3-carboxylate', None]	320.056385	1.57296	positive	enamdisc	pluskal_enamine_5008_G7_id
CCHAJHTYTQVTSA-UHFFFAOYSA-N	CCHAJHTYTQVTSA	CCc1c(Br)ccc(S(=O)(=O)Nc2ncnn2-c2ncccn2)c1	CCc1c(Br)ccc(S(=O)(=O)Nc2ncnn2-c2ncccn2)c1	Z4089964403	['Z4089964403', '4-bromo-3-ethyl-N-[1-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide', 'Z4089964403', '4-bromo-3-ethyl-N-[1-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide', None]	408.000407	1.4496599999999995	both	enamdisc	pluskal_enamine_5008_G7_id
TWBQXPZPKQRRRJ-BDAKNGLRSA-N	TWBQXPZPKQRRRJ	CCC1OCCC1NC(=O)Nc1nn(C(C)C)nn1	CC[C@@H]1OCC[C@H]1NC(=O)Nc1nn(C(C)C)nn1	rac-3-[(2R,3S)-2-ethyloxolan-3-yl]-1-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]urea	['rac-3-[(2R,3S)-2-ethyloxolan-3-yl]-1-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]urea']	268.164774	0.5623899999999993	positive	enamdisc	pluskal_enamine_5008_G7_id
NTISNUVXDABEGN-UHFFFAOYSA-N	NTISNUVXDABEGN	CCn1cc(C(=O)N2CCCCC2CC(=O)O)c(C2CC2)n1	CCn1cc(C(=O)N2CCCCC2CC(=O)O)c(C2CC2)n1	AKOS034017897	['AKOS034017897', 'Z2755378603', '2-[1-(3-cyclopropyl-1-ethyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]acetic acid', 'AKOS034017897', '2-[1-(3-cyclopropyl-1-ethyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]acetic acid', None]	305.173942	2.1403799999999995	both	enamdisc	pluskal_enamine_5008_G7_id
FVUSQEYCHZEJRZ-UHFFFAOYSA-N	FVUSQEYCHZEJRZ	Cc1c(CNC(=O)N2CCN(C(=O)c3cc(F)ccc3)CC2)cn[nH]1	Cc1c(CNC(=O)N2CCN(C(=O)c3cc(F)ccc3)CC2)cn[nH]1	AKOS034437595	['AKOS034437595', '4-(3-fluorobenzoyl)-N-[(3-methyl-1H-pyrazol-4-yl)methyl]piperazine-1-carboxamide', 'AKOS034437595', '4-(3-fluorobenzoyl)-N-[(3-methyl-1H-pyrazol-4-yl)methyl]piperazine-1-carboxamide', None]	345.160103	1.36069	both	enamdisc	pluskal_enamine_5008_G7_id
JOPVGBLDLXTXCS-UHFFFAOYSA-N	JOPVGBLDLXTXCS	Clc1ccccc1OC1CCN(c2nccnc2)CC1	Clc1ccccc1OC1CCN(c2nccnc2)CC1	2-[4-(2-chlorophenoxy)-1-piperidinyl]pyrazine	['2-[4-(2-chlorophenoxy)-1-piperidinyl]pyrazine', 'Z1510268847', '2-[4-(2-chlorophenoxy)piperidin-1-yl]pyrazine', '2-[4-(2-chlorophenoxy)-1-piperidinyl]pyrazine', '2-[4-(2-chlorophenoxy)piperidin-1-yl]pyrazine', None]	289.09819	2.3347800000000003	positive	enamdisc	pluskal_enamine_5008_G7_id
GVMLNQPXNUESRA-UHFFFAOYSA-N	GVMLNQPXNUESRA	COc1nsc(CNCC(CO)CC2CC2)c1Br	COc1nsc(CNCC(CO)CC2CC2)c1Br	AKOS034045356	['AKOS034045356', '3-{[(4-bromo-3-methoxy-1,2-thiazol-5-yl)methyl]amino}-2-(cyclopropylmethyl)propan-1-ol', 'AKOS034045356', '3-{[(4-bromo-3-methoxy-1,2-thiazol-5-yl)methyl]amino}-2-(cyclopropylmethyl)propan-1-ol', None]	334.035061	1.89528	positive	enamdisc	pluskal_enamine_5008_G7_id
GWLNKOWMUAABBC-UHFFFAOYSA-N	GWLNKOWMUAABBC	Cc1cn(C2CCCCC2)nc1NC(=O)NC(C)C1CCC(F)(F)CC1	Cc1cn(C2CCCCC2)nc1NC(=O)NC(C)C1CCC(F)(F)CC1	AKOS033928679	['AKOS033928679', 'Z2494751931', '3-(1-cyclohexyl-4-methyl-1H-pyrazol-3-yl)-1-[1-(4,4-difluorocyclohexyl)ethyl]urea', 'AKOS033928679', '3-(1-cyclohexyl-4-methyl-1H-pyrazol-3-yl)-1-[1-(4,4-difluorocyclohexyl)ethyl]urea', None]	368.238768	4.596900000000003	both	enamdisc	pluskal_enamine_5008_G8_id
JVCDUDXIMWSTHY-UHFFFAOYSA-N	JVCDUDXIMWSTHY	CCOc1ncnc(N2CCC(N3CCCNC3=O)CC2)c1	CCOc1ncnc(N2CCC(N3CCCNC3=O)CC2)c1	Z1724572867	['Z1724572867', '1-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-1,3-diazinan-2-one', 'Z1724572867', '1-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-1,3-diazinan-2-one', None]	305.185175	0.4163800000000007	positive	enamdisc	pluskal_enamine_5008_G8_id
ZVVLOXRQXQVFBE-UHFFFAOYSA-N	ZVVLOXRQXQVFBE	CC(C)c1cc(N2CCCC2c2cnccc2)ncn1	CC(C)c1cc(N2CCCC2c2cnccc2)ncn1	AKOS033134369	['AKOS033134369', 'Z1172325769', '4-(propan-2-yl)-6-[2-(pyridin-3-yl)pyrrolidin-1-yl]pyrimidine', 'AKOS033134369', '4-(propan-2-yl)-6-[2-(pyridin-3-yl)pyrrolidin-1-yl]pyrimidine', None]	268.168797	2.846470000000001	positive	enamdisc	pluskal_enamine_5008_G8_id
DNFKLOMAPKNUTO-UHFFFAOYSA-N	DNFKLOMAPKNUTO	N#Cc1cc(F)c(CNC(=O)c2ccccc2OC(F)F)cc1	N#Cc1cc(F)c(CNC(=O)c2ccccc2OC(F)F)cc1	Z1126206013	['Z1126206013', 'N-[(4-cyano-2-fluorophenyl)methyl]-2-(difluoromethoxy)benzamide', 'Z1126206013', 'N-[(4-cyano-2-fluorophenyl)methyl]-2-(difluoromethoxy)benzamide', None]	320.077262	2.602240000000001	negative	enamdisc	pluskal_enamine_5008_G8_id
NAEPEQYHPSUYAL-UHFFFAOYSA-N	NAEPEQYHPSUYAL	O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1	O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1	AKOS026959492	['AKOS026959492', 'Z928355446', '4-[1-(pyrrolidine-1-carbonyl)piperidine-4-amido]benzoic acid', 'AKOS026959492', '4-[1-(pyrrolidine-1-carbonyl)piperidine-4-amido]benzoic acid', None]	345.168856	1.8157799999999995	both	enamdisc	pluskal_enamine_5008_G8_id
LLFXICFWYZODHI-UHFFFAOYSA-N	LLFXICFWYZODHI	Cc1c(C(=O)O)ccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)c1	Cc1c(C(=O)O)ccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)c1	Z877706040	['Z877706040', '4-(4-carbamoylbenzenesulfonamido)-2-methylbenzoic acid', 'Z877706040', '4-(4-carbamoylbenzenesulfonamido)-2-methylbenzoic acid', None]	334.062343	0.94017	negative	enamdisc	pluskal_enamine_5008_G8_id
KDMSGRTVLKQTPC-UHFFFAOYSA-N	KDMSGRTVLKQTPC	CC(C)c1ccc(-c2nc(C(=O)NCCC(=O)NCc3cnccc3)cs2)cc1	CC(C)c1ccc(-c2nc(C(=O)NCCC(=O)NCc3cnccc3)cs2)cc1	Z827286638	['Z827286638', '3-({2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}formamido)-N-[(pyridin-3-yl)methyl]propanamide', 'Z827286638', '3-({2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}formamido)-N-[(pyridin-3-yl)methyl]propanamide', None]	408.161997	3.220650000000001	both	enamdisc	pluskal_enamine_5008_G8_id
YFXXVIFOUBJJMM-MRVPVSSYSA-N	YFXXVIFOUBJJMM	Cc1nc(C(F)(F)F)cc(N2CCCC(C(=O)O)C2)n1	Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1	Z2466029185	['Z2466029185', '(3R)-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid', 'Z2466029185', '(3R)-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid', None]	289.103811	1.61479	both	enamdisc	pluskal_enamine_5008_G8_id
WAVZXJXXRUMMIN-UHFFFAOYSA-N	WAVZXJXXRUMMIN	COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1	COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1	Z2946319365	['Z2946319365', 'N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxy-6-oxo-1,6-dihydropyridine-3-carboxamide', 'Z2946319365', 'N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxy-6-oxo-1,6-dihydropyridine-3-carboxamide', None]	320.117235	1.88785	both	enamdisc	pluskal_enamine_5008_G9_id
QXJBTQVOLVTHAA-UHFFFAOYSA-N	QXJBTQVOLVTHAA	CS(=O)(=O)c1ncc(S(=O)(=O)N2CCCC(O)CC2)cc1	CS(=O)(=O)c1ncc(S(=O)(=O)N2CCCC(O)CC2)cc1	2186237-01-2	"['2186237-01-2' '1-(6-Methylsulfonylpyridin-3-yl)sulfonylazepan-4-ol'
 'EN300-26600041' '1-[(6-methanesulfonylpyridin-3-yl)sulfonyl]azepan-4-ol'
 'Z2218974929']"	334.065714	-0.1954199999999997	negative	enamdisc	pluskal_enamine_5008_G9_id
IBZDMLXVAWPBEO-UHFFFAOYSA-N	IBZDMLXVAWPBEO	COc1c(S(=O)(=O)N2CCOC(c3ccccc3)C2)cc(Br)cc1	COc1c(S(=O)(=O)N2CCOC(c3ccccc3)C2)cc(Br)cc1	Z319880434	['Z319880434', '4-(5-bromo-2-methoxybenzenesulfonyl)-2-phenylmorpholine', 'Z319880434', '4-(5-bromo-2-methoxybenzenesulfonyl)-2-phenylmorpholine', None]	411.013991	2.5947700000000005	missing	enamdisc	pluskal_enamine_5008_G9_id
SRNHMYYTLPXDJM-UHFFFAOYSA-N	SRNHMYYTLPXDJM	Cc1nc(CN2CCOc3ccccc3C2C(=O)O)no1	Cc1nc(CN2CCOc3ccccc3C2C(=O)O)no1	Z2996681968	['Z2996681968', '4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', 'Z2996681968', '4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', None]	289.106256	0.7717799999999999	positive	enamdisc	pluskal_enamine_5008_G9_id
WBDFDNZKUGTCAC-UHFFFAOYSA-N	WBDFDNZKUGTCAC	CS(=O)(=O)N1CCCC1C(=O)Nc1nc2cc3c(cc2s1)OCO3	CS(=O)(=O)N1CCCC1C(=O)Nc1nc2cc3c(cc2s1)OCO3	1219399-92-4	"['1219399-92-4', ""N-([1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6-yl)-1-(methylsulfonyl)pyrrolidine-2-carboxamide"", 'N-{4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7,11-tetraen-11-yl}-1-methanesulfonylpyrrolidine-2-carboxamide', 'AKOS024500138', 'VU0637179-1', 'F5142-0186', 'Z2735402249', 'N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-methylsulfonylpyrrolidine-2-carboxamide', 'N-{4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0,3,7]dodeca-1,3(7),8,11-tetraen-11-yl}-1-methanesulfonylpyrrolidine-2-carboxamide', '1219399-92-4', 'N-{4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0,3,7]dodeca-1,3(7),8,11-tetraen-11-yl}-1-methanesulfonylpyrrolidine-2-carboxamide', None]"	369.045313	-0.3463499999999992	both	enamdisc	pluskal_enamine_5008_G9_id
YQPKNFPDOLTFHS-UHFFFAOYSA-N	YQPKNFPDOLTFHS	Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C	Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C	Z1935066310	['Z1935066310', '2,5,6-trimethyl-N-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-3-oxo-2,3-dihydropyridazine-4-carboxamide', 'Z1935066310', '2,5,6-trimethyl-N-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-3-oxo-2,3-dihydropyridazine-4-carboxamide', None]	345.18009	1.5773799999999996	both	enamdisc	pluskal_enamine_5008_G9_id
PYLIQNQLQCACLS-UHFFFAOYSA-N	PYLIQNQLQCACLS	CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1	CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1	Z2581735563	['Z2581735563', '(1s,3s)-3-{[(1-cyclohexylethyl)carbamoyl]amino}cyclobutane-1-carboxylic acid', 'Z2581735563', '(1s,3s)-3-{[(1-cyclohexylethyl)carbamoyl]amino}cyclobutane-1-carboxylic acid', None]	268.178693	2.1175999999999995	both	enamdisc	pluskal_enamine_5008_G9_id
MLJIXZPCGOJQCQ-UHFFFAOYSA-N	MLJIXZPCGOJQCQ	Cc1c(NC(=O)N2CCC(CN3CCCC3)C2)cccc1F	Cc1c(NC(=O)N2CCC(CN3CCCC3)C2)cccc1F	Z1539889437	['Z1539889437', 'N-(3-fluoro-2-methylphenyl)-3-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carboxamide', 'Z1539889437', 'N-(3-fluoro-2-methylphenyl)-3-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carboxamide', None]	305.190341	2.6484000000000014	positive	enamdisc	pluskal_enamine_5008_G9_id
LWSDLKOZORXQKR-UHFFFAOYSA-N	LWSDLKOZORXQKR	Cc1c(C(=O)N2CCC(S(C)(=O)=O)C2)ccc(-c2ccco2)n1	Cc1c(C(=O)N2CCC(S(C)(=O)=O)C2)ccc(-c2ccco2)n1	Z2004656904	['Z2004656904', '[6-(Furan-2-yl)-2-methylpyridin-3-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone', '6-(furan-2-yl)-3-(3-methanesulfonylpyrrolidine-1-carbonyl)-2-methylpyridine', 'Z2004656904', '6-(furan-2-yl)-3-(3-methanesulfonylpyrrolidine-1-carbonyl)-2-methylpyridine', None]	334.098728	1.41968	positive	enamdisc	pluskal_enamine_5008_G10_id
DFLYQEDTYJXQAY-UHFFFAOYSA-N	DFLYQEDTYJXQAY	Cc1cc(C(=O)NC2(C)CCC2)c(C)n1-c1nccs1	Cc1cc(C(=O)NC2(C)CCC2)c(C)n1-c1nccs1	AKOS033389570	['AKOS033389570', 'Z1515898205', '2,5-dimethyl-N-(1-methylcyclobutyl)-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxamide', 'AKOS033389570', '2,5-dimethyl-N-(1-methylcyclobutyl)-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxamide', None]	289.124883	2.868900000000002	positive	enamdisc	pluskal_enamine_5008_G10_id
YXOHHDCMKRCTHE-UHFFFAOYSA-N	YXOHHDCMKRCTHE	CN(CC1(O)CCCC1)C(=O)NC1CCCCCC1	CN(CC1(O)CCCC1)C(=O)NC1CCCCCC1	Z1502812495	['Z1502812495', '3-Cycloheptyl-1-[(1-hydroxycyclopentyl)methyl]-1-methylurea', '1-cycloheptyl-3-[(1-hydroxycyclopentyl)methyl]-3-methylurea', 'Z1502812495', '1-cycloheptyl-3-[(1-hydroxycyclopentyl)methyl]-3-methylurea', None]	268.215078	2.6557000000000004	positive	enamdisc	pluskal_enamine_5008_G10_id
POECSALNMPVJMR-UHFFFAOYSA-N	POECSALNMPVJMR	COc1cc(F)cc(CNC(=O)N2CCC3(C2)C(=O)Nc2ccccc23)c1	COc1cc(F)cc(CNC(=O)N2CCC3(C2)C(=O)Nc2ccccc23)c1	Z1743025160	"['Z1743025160', ""N-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1'-carboxamide"", 'Z1743025160', ""N-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1'-carboxamide"", None]"	369.14887	1.6872599999999998	both	enamdisc	pluskal_enamine_5008_G10_id
AWKGJTNXAUHDTP-UHFFFAOYSA-N	AWKGJTNXAUHDTP	COCCN(CC(=O)N(C)C)C(=O)c1c(C)oc(-c2cc(C(F)(F)F)ccc2)n1	COCCN(CC(=O)N(C)C)C(=O)c1c(C)oc(-c2cc(C(F)(F)F)ccc2)n1	2-[N-(2-methoxyethyl)-1-{5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}formamido]-N,N-dimethylacetamide	['2-[N-(2-methoxyethyl)-1-{5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}formamido]-N,N-dimethylacetamide']	413.156241	2.30147	positive	enamdisc	pluskal_enamine_5008_G10_id
VACCWDJEGXVZPF-UHFFFAOYSA-N	VACCWDJEGXVZPF	Cn1cc(-c2cc(C(=O)NCC3(C)CCCCC3O)c(F)cc2)cn1	Cn1cc(-c2cc(C(=O)NCC3(C)CCCCC3O)c(F)cc2)cn1	Z1644454740	['Z1644454740', '2-fluoro-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-5-(1-methyl-1H-pyrazol-4-yl)benzamide', 'Z1644454740', '2-fluoro-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-5-(1-methyl-1H-pyrazol-4-yl)benzamide', None]	345.185255	2.4624700000000006	both	enamdisc	pluskal_enamine_5008_G10_id
HRCHEFPSPZXMAR-UHFFFAOYSA-N	HRCHEFPSPZXMAR	O=C(O)C1CCCN(C(=O)c2cc(OC3CCOC3)ncc2)C1	O=C(O)C1CCCN(C(=O)c2cc(OC3CCOC3)ncc2)C1	AKOS026360116	['AKOS026360116', 'Z1869468629', '1-[2-(oxolan-3-yloxy)pyridine-4-carbonyl]piperidine-3-carboxylic acid', 'AKOS026360116', '1-[2-(oxolan-3-yloxy)pyridine-4-carbonyl]piperidine-3-carboxylic acid', None]	320.137222	0.6689799999999997	both	enamdisc	pluskal_enamine_5008_G10_id
FDZRYNXRDKYIBP-UHFFFAOYSA-N	FDZRYNXRDKYIBP	CC(C)(C)n1cnc(C(=O)NC2CC(N3CCCCC3)C2)n1	CC(C)(C)n1cnc(C(=O)NC2CC(N3CCCCC3)C2)n1	1-tert-butyl-N-[3-(piperidin-1-yl)cyclobutyl]-1H-1,2,4-triazole-3-carboxamide	['1-tert-butyl-N-[3-(piperidin-1-yl)cyclobutyl]-1H-1,2,4-triazole-3-carboxamide']	305.22156	1.7250899999999991	positive	enamdisc	pluskal_enamine_5008_G10_id
PRXZVTNPCPZWPL-UHFFFAOYSA-N	PRXZVTNPCPZWPL	COc1c(-n2nnnc2C)cc(NC(=O)c2c(C)n(C(C)(C)C)nc2)cc1	COc1c(-n2nnnc2C)cc(NC(=O)c2c(C)n(C(C)(C)C)nc2)cc1	AKOS032986701	['AKOS032986701', 'Z1022424108', '1-tert-butyl-N-[4-methoxy-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide', 'AKOS032986701', '1-tert-butyl-N-[4-methoxy-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide', None]	369.191323	1.2943799999999992	both	enamdisc	pluskal_enamine_5008_G11_id
OMDMLOOFMCLFEN-UHFFFAOYSA-N	OMDMLOOFMCLFEN	CC(=O)N1c2c(cc(S(=O)(=O)N3CC4(CCC4)c4c3cccc4F)cc2)CC1C	CC(=O)N1c2c(cc(S(=O)(=O)N3CC4(CCC4)c4c3cccc4F)cc2)CC1C	Z1014332990	"['Z1014332990', ""1-[5-({4'-fluoro-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-1'-yl}sulfonyl)-2-methyl-2,3-dihydro-1H-indol-1-yl]ethan-1-one"", 'Z1014332990', ""1-[5-({4'-fluoro-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-1'-yl}sulfonyl)-2-methyl-2,3-dihydro-1H-indol-1-yl]ethan-1-one"", None]"	414.141342	2.775150000000001	positive	enamdisc	pluskal_enamine_5008_G11_id
DCOXCAOIRKXOHF-DZYMPVBWSA-N	DCOXCAOIRKXOHF	COc1ccc(C2CC2C(=O)NC2CC(C(=O)O)C2)cc1	COc1ccc([C@@H]2C[C@H]2C(=O)NC2CC(C(=O)O)C2)cc1	AKOS034814484	['AKOS034814484', 'Z2595760589', '3-[[(1R,2R)-2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid', '(1r,3r)-3-[(1RS,2RS)-2-(4-methoxyphenyl)cyclopropaneamido]cyclobutane-1-carboxylic acid', 'AKOS034814484', '(1r,3r)-3-[(1RS,2RS)-2-(4-methoxyphenyl)cyclopropaneamido]cyclobutane-1-carboxylic acid', None]	289.131408	1.260979999999999	both	enamdisc	pluskal_enamine_5008_G11_id
FFIGBOZKKUNUTL-UHFFFAOYSA-N	FFIGBOZKKUNUTL	C=CCc1c(OC)c(OC)cc(C(=O)NCCCC(=O)NC)c1	C=CCc1c(OC)c(OC)cc(C(=O)NCCCC(=O)NC)c1	Z781163222	['Z781163222', '4-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]formamido}-N-methylbutanamide', 'Z781163222', '4-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]formamido}-N-methylbutanamide', None]	320.173607	0.6540600000000005	both	enamdisc	pluskal_enamine_5008_G11_id
YOYUVSHOOSFJIK-OCCSQVGLSA-N	YOYUVSHOOSFJIK	Cc1nc(C2CCC(CNC(=O)Cc3ccccc3Cl)O2)n[nH]1	Cc1nc([C@@H]2CC[C@H](CNC(=O)Cc3ccccc3Cl)O2)n[nH]1	Z2396369939	['Z2396369939', '2-(2-chlorophenyl)-N-{[(2R,5S)-5-(3-methyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}acetamide', 'Z2396369939', '2-(2-chlorophenyl)-N-{[(2R,5S)-5-(3-methyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}acetamide', None]	334.119654	2.18139	both	enamdisc	pluskal_enamine_5008_G11_id
CUYFHJOPEVQPEQ-UHFFFAOYSA-N	CUYFHJOPEVQPEQ	CCn1nc(C)c(CNC(=O)C2NCCC3CCCCC32)n1	CCn1nc(C)c(CNC(=O)C2NCCC3CCCCC32)n1	N-[(2-ethyl-5-methyl-2H-1,2,3-triazol-4-yl)methyl]-decahydroisoquinoline-1-carboxamide	['N-[(2-ethyl-5-methyl-2H-1,2,3-triazol-4-yl)methyl]-decahydroisoquinoline-1-carboxamide']	305.22156	1.2814999999999994	positive	enamdisc	pluskal_enamine_5008_G11_id
JGQIRAORBFEXEG-UHFFFAOYSA-N	JGQIRAORBFEXEG	COCCN1CCC(NCc2ccc(-c3c(C)ncs3)cc2)CC1	COCCN1CCC(NCc2ccc(-c3c(C)ncs3)cc2)CC1	AKOS033949778	['AKOS033949778', '1-(2-methoxyethyl)-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}piperidin-4-amine', 'AKOS033949778', '1-(2-methoxyethyl)-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}piperidin-4-amine', None]	345.187483	2.829480000000001	positive	enamdisc	pluskal_enamine_5008_G11_id
BPHQJZIBRMWVHM-UHFFFAOYSA-N	BPHQJZIBRMWVHM	CC1C(=O)NCCN1c1ncc(Br)cc1	CC1C(=O)NCCN1c1ncc(Br)cc1	AKOS012910631	['AKOS012910631' '4-(5-bromopyridin-2-yl)-3-methylpiperazin-2-one']	269.016374	0.7881900000000002	positive	enamdisc	pluskal_enamine_5008_G11_id
LQRMZOLEKSUUHV-UHFFFAOYSA-N	LQRMZOLEKSUUHV	O=C(O)C1COCCN1C(=O)c1ccc(Cl)cc1	O=C(O)C1COCCN1C(=O)c1ccc(Cl)cc1	AKOS014885256	"['AKOS014885256' '4-(4-chlorobenzoyl)morpholine-3-carboxylic acid'
 'Z1263729951']"	269.045486	1.2108899999999998	missing	enamdisc	pluskal_enamine_5008_G12_id
JXUNPSWMUCIURQ-UHFFFAOYSA-N	JXUNPSWMUCIURQ	O=C(NC1(C(=O)O)CCc2ccccc21)C1CCCCO1	O=C(NC1(C(=O)O)CCc2ccccc21)C1CCCCO1	CHEMBL4973945	['CHEMBL4973945', 'AKOS033417078', 'Z1545230774', '1-(oxane-2-amido)-2,3-dihydro-1H-indene-1-carboxylic acid', 'CHEMBL4973945', '1-(oxane-2-amido)-2,3-dihydro-1H-indene-1-carboxylic acid', None]	289.131408	1.4885799999999991	both	enamdisc	pluskal_enamine_5008_G12_id
JRUKXKFCNMTQAZ-UHFFFAOYSA-N	JRUKXKFCNMTQAZ	CN(Cc1nnc2CCCn21)C(=O)NC1CCCCCCC1	CN(Cc1nnc2CCCn21)C(=O)NC1CCCCCCC1	Z446468868	['Z446468868', '1-cyclooctyl-3-methyl-3-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}methyl)urea', 'Z446468868', '1-cyclooctyl-3-methyl-3-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}methyl)urea', None]	305.22156	2.36918	positive	enamdisc	pluskal_enamine_5008_G12_id
IDZCWYFILKMFQI-UHFFFAOYSA-N	IDZCWYFILKMFQI	CC(=O)Nc1ncc(CNC(=O)C2CCC(NC(=O)CC3CCCCC3)CC2)cc1	CC(=O)Nc1ncc(CNC(=O)C2CCC(NC(=O)CC3CCCCC3)CC2)cc1	Z1928237883	['Z1928237883', '4-(2-cyclohexylacetamido)-N-[(6-acetamidopyridin-3-yl)methyl]cyclohexane-1-carboxamide', 'Z1928237883', '4-(2-cyclohexylacetamido)-N-[(6-acetamidopyridin-3-yl)methyl]cyclohexane-1-carboxamide', None]	414.263091	2.8662800000000006	both	enamdisc	pluskal_enamine_5008_G12_id
YRUUQYXHXXLUEA-UHFFFAOYSA-N	YRUUQYXHXXLUEA	COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1	COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1	Z2611255233	['Z2611255233', 'methyl 4-{[2-(2-cyclohexylacetamido)ethyl]amino}pyrimidine-2-carboxylate', 'Z2611255233', 'methyl 4-{[2-(2-cyclohexylacetamido)ethyl]amino}pyrimidine-2-carboxylate', None]	320.184841	1.326379999999999	both	enamdisc	pluskal_enamine_5008_G12_id
BPIUFPZHUAYIKM-UHFFFAOYSA-N	BPIUFPZHUAYIKM	NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1	NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1	AKOS033357331	['AKOS033357331', 'N1-[1-(2-hydroxycyclohexyl)piperidin-4-yl]benzene-1,3-dicarboxamide', 'AKOS033357331', 'N1-[1-(2-hydroxycyclohexyl)piperidin-4-yl]benzene-1,3-dicarboxamide', None]	345.205242	1.1737800000000005	both	enamdisc	pluskal_enamine_5008_G12_id
WOQSAXADGGUUNO-IPNZSQQUSA-N	WOQSAXADGGUUNO	O=C(Cc1cc(OCC2CC2)ccc1)NC1CC(Cn2cccn2)CC1O	O=C(Cc1cc(OCC2CC2)ccc1)N[C@@H]1CC(Cn2cccn2)C[C@H]1O	rac-2-[3-(cyclopropylmethoxy)phenyl]-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]acetamide	['rac-2-[3-(cyclopropylmethoxy)phenyl]-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]acetamide']	369.205242	1.6531799999999996	missing	enamdisc	pluskal_enamine_5008_G12_id
UMPPKOJOOVJARQ-UHFFFAOYSA-N	UMPPKOJOOVJARQ	CC1(C(=O)N2CCC(c3cc(Cl)ccc3)CC2)CCC(=O)NC1	CC1(C(=O)N2CCC(c3cc(Cl)ccc3)CC2)CCC(=O)NC1	AKOS033716312	"['AKOS033716312' 'Z1984674642'
 '5-[4-(3-Chlorophenyl)piperidine-1-carbonyl]-5-methylpiperidin-2-one']"	334.144806	2.907590000000001	positive	enamdisc	pluskal_enamine_5008_G12_id
ZPBFQDVHRXJHGD-UHFFFAOYSA-N	ZPBFQDVHRXJHGD	Cc1ccc(CN(C)C(=O)Nc2cc(C3CCCO3)nn2C)s1	Cc1ccc(CN(C)C(=O)Nc2cc(C3CCCO3)nn2C)s1	AKOS033665366	['AKOS033665366', 'Z1919376977', '3-methyl-1-[1-methyl-3-(oxolan-2-yl)-1H-pyrazol-5-yl]-3-[(5-methylthiophen-2-yl)methyl]urea', 'AKOS033665366', '3-methyl-1-[1-methyl-3-(oxolan-2-yl)-1H-pyrazol-5-yl]-3-[(5-methylthiophen-2-yl)methyl]urea', None]	334.146347	2.7606800000000016	positive	enamdisc	pluskal_enamine_5008_G13_id
ZCTFETJBPBUJGQ-UHFFFAOYSA-N	ZCTFETJBPBUJGQ	CCOC1CC2(C1)CC2NC(=O)c1cc(C(=O)O)ccc1	CCOC1CC2(C1)CC2NC(=O)c1cc(C(=O)O)ccc1	Z2756452882	['Z2756452882', '3-({5-ethoxyspiro[2.3]hexan-1-yl}carbamoyl)benzoic acid', 'Z2756452882', '3-({5-ethoxyspiro[2.3]hexan-1-yl}carbamoyl)benzoic acid', None]	289.131408	1.96278	both	enamdisc	pluskal_enamine_5008_G13_id
RJWAZBKEWTUDKT-UHFFFAOYSA-N	RJWAZBKEWTUDKT	CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1	CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1	AKOS034138458	"['AKOS034138458' 'Z3063545502'
 'N-[(1-ethylcyclobutyl)methyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide']"	306.101369	3.2914800000000017	both	enamdisc	pluskal_enamine_5008_G13_id
BCPBCKZNISTJLL-SCZZXKLOSA-N	BCPBCKZNISTJLL	C=CC1OCCC1NC(=O)Nc1nc2c(s1)c1c(cc2)scn1	C=C[C@@H]1OCC[C@H]1NC(=O)Nc1nc2c(s1)c1c(cc2)scn1	Z2956379534	['Z2956379534', 'rac-1-{3,10-dithia-5,12-diazatricyclo[7.3.0.0,2,6]dodeca-1(9),2(6),4,7,11-pentaen-4-yl}-3-[(2R,3S)-2-ethenyloxolan-3-yl]urea', 'Z2956379534', 'rac-1-{3,10-dithia-5,12-diazatricyclo[7.3.0.0,2,6]dodeca-1(9),2(6),4,7,11-pentaen-4-yl}-3-[(2R,3S)-2-ethenyloxolan-3-yl]urea', None]	346.055818	2.1335500000000005	both	enamdisc	pluskal_enamine_5008_G13_id
SXXCSLKBOBNHJM-UHFFFAOYSA-N	SXXCSLKBOBNHJM	CN(C)CCn1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1	CN(C)CCn1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1	AKOS034791932	['AKOS034791932', 'Z999872682', 'N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide', 'N-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-3-yl}-1-(2-phenylacetyl)pyrrolidine-2-carboxamide', 'AKOS034791932', 'N-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-3-yl}-1-(2-phenylacetyl)pyrrolidine-2-carboxamide', None]	369.216475	1.18158	positive	enamdisc	pluskal_enamine_5008_G13_id
SZJCHGBJTNCWPD-UHFFFAOYSA-N	SZJCHGBJTNCWPD	O=C(CN1CCNCC1=O)Nc1ccccc1	O=C(CN1CCNCC1=O)Nc1ccccc1	AKOS011593340	['AKOS011593340', '2-(2-oxopiperazin-1-yl)-N-phenylacetamide hydrochloride', 'AKOS011593340', '2-(2-oxopiperazin-1-yl)-N-phenylacetamide hydrochloride', None]	233.116427	-0.323709999999999	missing	enamdisc	pluskal_enamine_5008_G13_id
RCRPKWBIGIKYDR-UHFFFAOYSA-N	RCRPKWBIGIKYDR	COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1	COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1	Z3134334175	['Z3134334175', '6-amino-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]spiro[2.5]octane-1-carboxamide', 'Z3134334175', '6-amino-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]spiro[2.5]octane-1-carboxamide', None]	320.190006	1.8834799999999992	positive	enamdisc	pluskal_enamine_5008_G13_id
SFBCMQLXKCJVER-UHFFFAOYSA-N	SFBCMQLXKCJVER	N#Cc1c(NC(=O)c2ccc(S(=O)(=O)CC3CC3)cc2)[nH]nc1N1CCOCC1	N#Cc1c(NC(=O)c2ccc(S(=O)(=O)CC3CC3)cc2)[nH]nc1N1CCOCC1	Z4425232388	['Z4425232388', 'N-[4-cyano-3-(morpholin-4-yl)-1H-pyrazol-5-yl]-4-cyclopropylmethanesulfonylbenzamide', 'Z4425232388', 'N-[4-cyano-3-(morpholin-4-yl)-1H-pyrazol-5-yl]-4-cyclopropylmethanesulfonylbenzamide', None]	415.131425	0.5753299999999999	both	enamdisc	pluskal_enamine_5008_G13_id
NPNHEUWRTPWHDW-UHFFFAOYSA-N	NPNHEUWRTPWHDW	Cc1c(NC(=O)c2cn3ccnc3cc2)ccc(F)c1	Cc1c(NC(=O)c2cn3ccnc3cc2)ccc(F)c1	Z1082409636	['Z1082409636', 'N-(4-fluoro-2-methylphenyl)imidazo[1,2-a]pyridine-6-carboxamide', 'Z1082409636', 'N-(4-fluoro-2-methylphenyl)imidazo[1,2-a]pyridine-6-carboxamide', None]	269.09644	2.32988	both	enamdisc	pluskal_enamine_5008_G14_id
GIMYJTJRCKNADR-UHFFFAOYSA-N	GIMYJTJRCKNADR	CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1	CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1	AKOS034140140	['AKOS034140140', '1-{4-[2-(4-bromophenyl)-1-hydroxypropan-2-yl]piperazin-1-yl}-2-hydroxypropan-1-one', 'AKOS034140140', '1-{4-[2-(4-bromophenyl)-1-hydroxypropan-2-yl]piperazin-1-yl}-2-hydroxypropan-1-one', None]	370.089205	1.1268900000000002	positive	enamdisc	pluskal_enamine_5008_G14_id
RMPVJJOBXOFXHH-UHFFFAOYSA-N	RMPVJJOBXOFXHH	COc1c(S(C)(=O)=O)ccc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)c1	COc1c(S(C)(=O)=O)ccc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)c1	Z2158193211	['Z2158193211', '5-{1-[(2-fluorophenyl)methyl]cyclopropyl}-3-[(4-methanesulfonyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazole', 'Z2158193211', '5-{1-[(2-fluorophenyl)methyl]cyclopropyl}-3-[(4-methanesulfonyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazole', None]	416.120606	2.6966400000000013	positive	enamdisc	pluskal_enamine_5008_G14_id
KYAZYFGDCUHBOT-UHFFFAOYSA-N	KYAZYFGDCUHBOT	CN(Cc1cnc(-c2ccccc2)o1)C1CCS(=O)(=O)C1	CN(Cc1cnc(-c2ccccc2)o1)C1CCS(=O)(=O)C1	Z2945670507	['Z2945670507', '3-{methyl[(2-phenyl-1,3-oxazol-5-yl)methyl]amino}-1lambda6-thiolane-1,1-dione', 'Z2945670507', '3-{methyl[(2-phenyl-1,3-oxazol-5-yl)methyl]amino}-1lambda6-thiolane-1,1-dione', None]	306.103813	1.52577	positive	enamdisc	pluskal_enamine_5008_G14_id
USPBOMRXDMGJEW-JQWIXIFHSA-N	USPBOMRXDMGJEW	CC1CN(S(=O)(=O)CC2CCCCC2)CC1C(=O)O	C[C@H]1CN(S(=O)(=O)CC2CCCCC2)C[C@@H]1C(=O)O	rac-(3R,4R)-1-cyclohexylmethanesulfonyl-4-methylpyrrolidine-3-carboxylic acid	['rac-(3R,4R)-1-cyclohexylmethanesulfonyl-4-methylpyrrolidine-3-carboxylic acid']	289.134779	1.549	negative	enamdisc	pluskal_enamine_5008_G14_id
RPEXBWPHOREDAW-UHFFFAOYSA-N	RPEXBWPHOREDAW	Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1	Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1	Z3268554603	['Z3268554603', '(2-methyl-1-phenylpropyl)({[2-(2-methyl-1H-imidazol-1-yl)pyridin-3-yl]methyl})amine', 'Z3268554603', '(2-methyl-1-phenylpropyl)({[2-(2-methyl-1H-imidazol-1-yl)pyridin-3-yl]methyl})amine', None]	320.200097	3.7084800000000016	positive	enamdisc	pluskal_enamine_5008_G14_id
TZFGBAAVDQPXID-UHFFFAOYSA-N	TZFGBAAVDQPXID	O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1	O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1	Z2179013100	['Z2179013100', 'N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-1H-pyrrole-3-sulfonamide', 'Z2179013100', 'N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-1H-pyrrole-3-sulfonamide', None]	346.071131	1.97876	both	enamdisc	pluskal_enamine_5008_G14_id
AUBLRHCFDOFKLO-UHFFFAOYSA-N	AUBLRHCFDOFKLO	O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1	O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1	Z1915948424	['Z1915948424', '6-[(cyclopropylmethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide', 'Z1915948424', '6-[(cyclopropylmethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide', None]	334.179361	2.4388500000000004	both	enamdisc	pluskal_enamine_5008_G14_id
CUHWYHKSSPKNMV-UHFFFAOYSA-N	CUHWYHKSSPKNMV	Cc1c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)nc(-c2ccccc2)[nH]1	Cc1c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)nc(-c2ccccc2)[nH]1	Z645863254	"['Z645863254', ""5-methyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}-2-phenyl-1H-imidazole-4-carboxamide"", 'Z645863254', ""5-methyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}-2-phenyl-1H-imidazole-4-carboxamide"", None]"	416.221226	3.096560000000001	both	enamdisc	pluskal_enamine_5008_G15_id
FMDRLTYYXUBECZ-UHFFFAOYSA-N	FMDRLTYYXUBECZ	COC(=O)c1cc2c(cc1)NC(=O)C(NC(=O)C(C)O)CC2	COC(=O)c1cc2c(cc1)NC(=O)C(NC(=O)C(C)O)CC2	AKOS034123002	['AKOS034123002', 'methyl 3-(2-hydroxypropanamido)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylate', 'AKOS034123002', 'methyl 3-(2-hydroxypropanamido)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylate', None]	306.121572	-0.2665300000000001	both	enamdisc	pluskal_enamine_5008_G15_id
BIWCPSVCCADONB-UHFFFAOYSA-N	BIWCPSVCCADONB	Cc1noc2c1cc(NC(=O)c1cc(NS(C)(=O)=O)ccc1)cn2	Cc1noc2c1cc(NC(=O)c1cc(NS(C)(=O)=O)ccc1)cn2	AKOS032971801	['AKOS032971801', 'Z1001263652', '3-methanesulfonamido-N-{3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}benzamide', 'AKOS032971801', '3-methanesulfonamido-N-{3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl}benzamide', None]	346.073576	0.8559599999999999	both	enamdisc	pluskal_enamine_5008_G15_id
XDKXCXNKQKCNOC-UHFFFAOYSA-N	XDKXCXNKQKCNOC	CCN(CC(C)(C)O)C(=O)c1n[nH]c(=O)c2ccccc12	CCN(CC(C)(C)O)C(=O)c1n[nH]c(=O)c2ccccc12	AKOS017930935	['AKOS017930935', 'Z1318404071', 'N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide', 'N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide', 'AKOS017930935', 'N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide', None]	289.142641	1.57286	positive	enamdisc	pluskal_enamine_5008_G15_id
JPZDSXRXNXJDFG-UHFFFAOYSA-N	JPZDSXRXNXJDFG	CC1CN(C(=O)c2c(Cl)cc(C(F)(F)F)cn2)CC(=O)N1	CC1CN(C(=O)c2c(Cl)cc(C(F)(F)F)cn2)CC(=O)N1	AKOS034097042	['AKOS034097042', '4-[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]-6-methylpiperazin-2-one', 'AKOS034097042', '4-[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]-6-methylpiperazin-2-one', None]	321.049189	1.6048799999999996	missing	enamdisc	pluskal_enamine_5008_G15_id
DLUYWSUFVSHQCA-UHFFFAOYSA-N	DLUYWSUFVSHQCA	CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1	CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1	AKOS034555091	['AKOS034555091', 'Z738754656', '3-(imidazol-1-ylmethyl)-N-propan-2-yl-N-(pyridin-2-ylmethyl)benzamide', '3-[(1H-imidazol-1-yl)methyl]-N-(propan-2-yl)-N-[(pyridin-2-yl)methyl]benzamide', 'AKOS034555091', '3-[(1H-imidazol-1-yl)methyl]-N-(propan-2-yl)-N-[(pyridin-2-yl)methyl]benzamide', None]	334.179361	3.213070000000002	positive	enamdisc	pluskal_enamine_5008_G15_id
GNBZCGFAYAWALA-UHFFFAOYSA-N	GNBZCGFAYAWALA	CC1(C(=O)Nc2nc(-c3cc(C(F)(F)F)ccc3)cs2)CCOCC1	CC1(C(=O)Nc2nc(-c3cc(C(F)(F)F)ccc3)cs2)CCOCC1	Z1029651960	['Z1029651960', '4-methyl-N-{4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}oxane-4-carboxamide', 'Z1029651960', '4-methyl-N-{4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}oxane-4-carboxamide', None]	370.096283	3.768760000000002	both	enamdisc	pluskal_enamine_5008_G15_id
JPISZQZLFROPRD-UHFFFAOYSA-N	JPISZQZLFROPRD	CCC1Cc2ccccc2CN1C(=O)c1n[nH]c(C)c1	CCC1Cc2ccccc2CN1C(=O)c1n[nH]c(C)c1	AKOS033559454	['AKOS033559454', '3-ethyl-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline', 'AKOS033559454', '3-ethyl-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline', None]	269.152812	2.4763800000000007	positive	enamdisc	pluskal_enamine_5008_G15_id
IDFVRBJASUVUAA-UHFFFAOYSA-N	IDFVRBJASUVUAA	Cn1c(=O)c(CNC(=O)c2c(F)c(F)c(F)cc2)cc2ccccc21	Cn1c(=O)c(CNC(=O)c2c(F)c(F)c(F)cc2)cc2ccccc21	AKOS033808995	['AKOS033808995', 'Z2229379565', '2,3,4-trifluoro-N-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]benzamide', 'AKOS033808995', '2,3,4-trifluoro-N-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]benzamide', None]	346.092912	3.247850000000001	positive	enamdisc	pluskal_enamine_5008_G16_id
ZYDTWPYVJACXIM-UHFFFAOYSA-N	ZYDTWPYVJACXIM	CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1	CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1	Z1428944513	['Z1428944513', '2-(1-hydroxycyclohexyl)-N-[1-(oxan-4-yl)ethyl]acetamide', 'Z1428944513', '2-(1-hydroxycyclohexyl)-N-[1-(oxan-4-yl)ethyl]acetamide', None]	269.199094	2.003	both	enamdisc	pluskal_enamine_5008_G16_id
HZEDSIZOGPLZHV-UHFFFAOYSA-N	HZEDSIZOGPLZHV	Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1	Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1	Z2013653400	['Z2013653400', 'N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-1,3,5-trimethylpyrazole-4-carboxamide', 'N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', 'Z2013653400', 'N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', None]	306.151432	2.447120000000001	positive	enamdisc	pluskal_enamine_5008_G16_id
SJNSRAGWNMZRFJ-UHFFFAOYSA-N	SJNSRAGWNMZRFJ	O=C(CN1CCN(c2nccnc2)CC1)Nc1nc(-c2ccco2)cs1	O=C(CN1CCN(c2nccnc2)CC1)Nc1nc(-c2ccco2)cs1	AKOS034504477	['AKOS034504477', 'Z646301940', 'N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide', 'N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetamide', 'AKOS034504477', 'N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetamide', None]	370.121195	0.8125600000000006	positive	enamdisc	pluskal_enamine_5008_G16_id
BMKXKEWUQZXWCI-UHFFFAOYSA-N	BMKXKEWUQZXWCI	O=S(=O)(Cc1cc(Cl)c(F)cc1)NC1CCCOCC1	O=S(=O)(Cc1cc(Cl)c(F)cc1)NC1CCCOCC1	Z1601800511	['Z1601800511', '1-(3-chloro-4-fluorophenyl)-N-(oxepan-4-yl)methanesulfonamide', 'Z1601800511', '1-(3-chloro-4-fluorophenyl)-N-(oxepan-4-yl)methanesulfonamide', None]	321.06017	2.412890000000001	negative	enamdisc	pluskal_enamine_5008_G16_id
PPFMCDDCCGJFCD-UHFFFAOYSA-N	PPFMCDDCCGJFCD	CC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C	CC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C	Z203181148	['Z203181148', 'N-methyl-N-[2-(2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)-2-oxoethyl]acetamide', 'Z203181148', 'N-methyl-N-[2-(2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)-2-oxoethyl]acetamide', None]	289.142641	0.4673799999999999	positive	enamdisc	pluskal_enamine_5008_G16_id
XPUNHNVDBGPKRF-UHFFFAOYSA-N	XPUNHNVDBGPKRF	CCS(=O)(=O)N(C)C1CCN(C(=O)c2c(C3CC3)oc(-c3ccccc3)n2)CC1	CCS(=O)(=O)N(C)C1CCN(C(=O)c2c(C3CC3)oc(-c3ccccc3)n2)CC1	Z1161290207	['Z1161290207', 'N-[1-(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-N-methylethane-1-sulfonamide', 'Z1161290207', 'N-[1-(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-N-methylethane-1-sulfonamide', None]	417.172227	2.615660000000001	positive	enamdisc	pluskal_enamine_5008_G16_id
UNJFEKOQGXCFAO-UHFFFAOYSA-N	UNJFEKOQGXCFAO	O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1	O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1	AKOS034089131	['AKOS034089131', 'Z2951424699', '(5-benzyl-1H-pyrrol-2-yl)-[2-(1H-imidazol-2-yl)piperidin-1-yl]methanone', '1-(5-benzyl-1H-pyrrole-2-carbonyl)-2-(1H-imidazol-2-yl)piperidine', 'AKOS034089131', '1-(5-benzyl-1H-pyrrole-2-carbonyl)-2-(1H-imidazol-2-yl)piperidine', None]	334.179361	3.4771600000000014	both	enamdisc	pluskal_enamine_5008_G16_id
XXBVORYSAULWGB-UHFFFAOYSA-N	XXBVORYSAULWGB	Cc1nc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c(-c2ccccc2)o1	Cc1nc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c(-c2ccccc2)o1	Z1676829452	"['Z1676829452', ""2-methyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}-5-phenyl-1,3-oxazole-4-carboxamide"", 'Z1676829452', ""2-methyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}-5-phenyl-1,3-oxazole-4-carboxamide"", None]"	417.205242	3.361460000000002	positive	enamdisc	pluskal_enamine_5008_G17_id
FEUQHXVTKKKHBM-UHFFFAOYSA-N	FEUQHXVTKKKHBM	COCc1nc(N2CCC(O)(C(F)(F)F)CC2)cc(OC)n1	COCc1nc(N2CCC(O)(C(F)(F)F)CC2)cc(OC)n1	Z1724593269	['Z1724593269', '1-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol', 'Z1724593269', '1-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol', None]	321.130026	0.62747	positive	enamdisc	pluskal_enamine_5008_G17_id
AORRVRKPJBHDKZ-UHFFFAOYSA-N	AORRVRKPJBHDKZ	CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C	CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C	3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide	['3,3-difluoro-N-[4-(trimethyl-S-aminosulfonimidoyl)phenyl]pyrrolidine-1-carboxamide']	346.127503	2.00418	both	enamdisc	pluskal_enamine_5008_G17_id
FXVSAMMBCAIWNP-UHFFFAOYSA-N	FXVSAMMBCAIWNP	Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCC2)cc1	Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCC2)cc1	Z69032090	['Z69032090', '3-(azetidine-1-carbonyl)-2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline', 'Z69032090', '3-(azetidine-1-carbonyl)-2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline', None]	370.135114	2.07078	positive	enamdisc	pluskal_enamine_5008_G17_id
XASATSYCPXDRQJ-RISCZKNCSA-N	XASATSYCPXDRQJ	CCC(N)(CC)CNC(=O)C12CNCC1CCOC2	CCC(N)(CC)CNC(=O)[C@]12CNC[C@H]1CCOC2	Z3018919348	['Z3018919348', 'rac-(3aR,7aR)-N-(2-amino-2-ethylbutyl)-octahydropyrano[3,4-c]pyrrole-3a-carboxamide', 'Z3018919348', 'rac-(3aR,7aR)-N-(2-amino-2-ethylbutyl)-octahydropyrano[3,4-c]pyrrole-3a-carboxamide', None]	269.210327	0.246200000000001	positive	enamdisc	pluskal_enamine_5008_G17_id
LBRRVQFNCSBNMS-UHFFFAOYSA-N	LBRRVQFNCSBNMS	CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1	CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1	AKOS034782812	['AKOS034782812', 'N-{1-[2-(2-fluorophenyl)-2-methylpropanoyl]piperidin-3-yl}-2-methylpropanamide', 'AKOS034782812', 'N-{1-[2-(2-fluorophenyl)-2-methylpropanoyl]piperidin-3-yl}-2-methylpropanamide', None]	334.205656	2.811790000000001	both	enamdisc	pluskal_enamine_5008_G17_id
MGWDKHBPLJNZMW-UHFFFAOYSA-N	MGWDKHBPLJNZMW	CCOc1nc2c(cc(C(=O)NCC3CCCO3)cc2)[nH]1	CCOc1nc2c(cc(C(=O)NCC3CCCO3)cc2)[nH]1	Z1915955354	['Z1915955354', '2-ethoxy-N-[(oxolan-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide', 'Z1915955354', '2-ethoxy-N-[(oxolan-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide', None]	289.142641	0.9248599999999992	both	enamdisc	pluskal_enamine_5008_G17_id
VNJQTNFCUVJHHQ-UHFFFAOYSA-N	VNJQTNFCUVJHHQ	Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1	Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1	Z2608191860	['Z2608191860', '3-{3,5-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-4-yl}-4-methylmorpholine', 'Z2608191860', '3-{3,5-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-4-yl}-4-methylmorpholine', None]	306.151432	2.04271	positive	enamdisc	pluskal_enamine_5008_G17_id
TYNYTRDUTWFNPF-UHFFFAOYSA-N	TYNYTRDUTWFNPF	O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1	O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1	Z1005373744	"['Z1005373744', ""N-({[1,1'-biphenyl]-4-yl}methyl)-1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxamide"", 'Z1005373744', ""N-({[1,1'-biphenyl]-4-yl}methyl)-1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxamide"", None]"	418.169271	2.895060000000001	both	enamdisc	pluskal_enamine_5008_G18_id
FYPGISZOOXTKAR-UHFFFAOYSA-N	FYPGISZOOXTKAR	O=C1CN(C(=O)NC2CCc3ccccc32)Cc2ccccc2N1	O=C1CN(C(=O)NC2CCc3ccccc32)Cc2ccccc2N1	AKOS033928932	['AKOS033928932', 'Z2495395904', 'N-(2,3-dihydro-1H-inden-1-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide', 'N-(2,3-dihydro-1H-inden-1-yl)-2-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxamide', 'AKOS033928932', 'N-(2,3-dihydro-1H-inden-1-yl)-2-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxamide', None]	321.147727	2.29306	missing	enamdisc	pluskal_enamine_5008_G18_id
HGIIPTUPKKEVLJ-UHFFFAOYSA-N	HGIIPTUPKKEVLJ	COc1cc2c(cc1)[nH]cc2CC(=O)NC1CCN(c2nccs2)CC1	COc1cc2c(cc1)[nH]cc2CC(=O)NC1CCN(c2nccs2)CC1	AKOS033716642	"['AKOS033716642' 'Z1985553994'
 '2-(5-methoxy-1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]acetamide']"	370.146347	1.6345499999999995	both	enamdisc	pluskal_enamine_5008_G18_id
XPPHGENKESMEOD-UHFFFAOYSA-N	XPPHGENKESMEOD	Cc1nn(Cc2cc(C(=O)Nc3cn4cccnc4n3)ccc2)c(C)c1	Cc1nn(Cc2cc(C(=O)Nc3cn4cccnc4n3)ccc2)c(C)c1	3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{imidazo[1,2-a]pyrimidin-2-yl}benzamide	['3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{imidazo[1,2-a]pyrimidin-2-yl}benzamide']	346.154209	2.02958	positive	enamdisc	pluskal_enamine_5008_G18_id
WUDSJJPXFQMBRZ-UHFFFAOYSA-N	WUDSJJPXFQMBRZ	COc1c(NS(=O)(=O)CCc2ccccc2)cc(C(=O)O)cc1	COc1c(NS(=O)(=O)CCc2ccccc2)cc(C(=O)O)cc1	4-methoxy-3-(2-phenylethanesulfonamido)benzoic acid	['4-methoxy-3-(2-phenylethanesulfonamido)benzoic acid']	335.082744	1.4253599999999995	negative	enamdisc	pluskal_enamine_5008_G18_id
LXTVZADNFBJFRA-UHFFFAOYSA-N	LXTVZADNFBJFRA	COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1	COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1	CHEMBL4950169	['CHEMBL4950169', 'Z3077776526', '4-Methoxy-2-[3-methoxy-3-(2-methylpyrazol-3-yl)azetidin-1-yl]-6-methylpyrimidine', '4-methoxy-2-[3-methoxy-3-(1-methyl-1H-pyrazol-5-yl)azetidin-1-yl]-6-methylpyrimidine', 'CHEMBL4950169', '4-methoxy-2-[3-methoxy-3-(1-methyl-1H-pyrazol-5-yl)azetidin-1-yl]-6-methylpyrimidine', None]	289.153875	-0.0634199999999998	positive	enamdisc	pluskal_enamine_5008_G18_id
JXRCUSDDVTVMHG-UHFFFAOYSA-N	JXRCUSDDVTVMHG	Cc1c(NC(=O)N2CC(CO)C2)ccc(N2CCOCC2)n1	Cc1c(NC(=O)N2CC(CO)C2)ccc(N2CCOCC2)n1	Z1849625107	['Z1849625107', '3-(hydroxymethyl)-N-[2-methyl-6-(morpholin-4-yl)pyridin-3-yl]azetidine-1-carboxamide', 'Z1849625107', '3-(hydroxymethyl)-N-[2-methyl-6-(morpholin-4-yl)pyridin-3-yl]azetidine-1-carboxamide', None]	306.169191	-0.1333099999999996	both	enamdisc	pluskal_enamine_5008_G18_id
QTRNYBSNCLQYNG-UHFFFAOYSA-N	QTRNYBSNCLQYNG	O=C1CN(C(=O)c2c(Cl)c(F)ccc2)CCCN1	O=C1CN(C(=O)c2c(Cl)c(F)ccc2)CCCN1	AKOS017584537	"['AKOS017584537' '4-(2-Chloro-3-fluorobenzoyl)-1,4-diazepan-2-one'
 'Z1273988656']"	270.057134	1.3864900000000002	positive	enamdisc	pluskal_enamine_5008_G18_id
LPRKQJFIKKNYAR-UHFFFAOYSA-N	LPRKQJFIKKNYAR	COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1	COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1	Z2982738343	['Z2982738343', '1-({1-[(2-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-3,3-dimethylurea', 'Z2982738343', '1-({1-[(2-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-3,3-dimethylurea', None]	289.153875	0.5343699999999998	positive	enamdisc	pluskal_enamine_5008_G19_id
IXJOGZHQUWOIGS-UHFFFAOYSA-N	IXJOGZHQUWOIGS	Cc1cc(=O)[nH]c(N2CCCC(NC(=O)OCC3CC3)C2)n1	Cc1cc(=O)[nH]c(N2CCCC(NC(=O)OCC3CC3)C2)n1	Z2863938828	['Z2863938828', 'cyclopropylmethyl N-[1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidin-3-yl]carbamate', 'Z2863938828', 'cyclopropylmethyl N-[1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidin-3-yl]carbamate', None]	306.169191	1.64789	both	enamdisc	pluskal_enamine_5008_G19_id
RXEIDBOHFOSBOR-UHFFFAOYSA-N	RXEIDBOHFOSBOR	CCc1c(C(=O)N2CC(C)Cc3ccccc32)nco1	CCc1c(C(=O)N2CC(C)Cc3ccccc32)nco1	AKOS033189438	['AKOS033189438', 'Z1246068229', '1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-methyl-1,2,3,4-tetrahydroquinoline', 'AKOS033189438', '1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-methyl-1,2,3,4-tetrahydroquinoline', None]	270.136828	2.5312600000000005	positive	enamdisc	pluskal_enamine_5008_G19_id
MQTHQLYIFAJBOJ-UHFFFAOYSA-N	MQTHQLYIFAJBOJ	c1cc2c(nc1)[nH]cc2Cc1nc(-c2cc(N3CCCC3)ncc2)no1	c1cc2c(nc1)[nH]cc2Cc1nc(-c2cc(N3CCCC3)ncc2)no1	Z1683164016	['Z1683164016', '2-(pyrrolidin-1-yl)-4-[5-({1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridine', 'Z1683164016', '2-(pyrrolidin-1-yl)-4-[5-({1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridine', None]	346.154209	1.90043	both	enamdisc	pluskal_enamine_5008_G19_id
RWFDUMHHUPAYLM-UHFFFAOYSA-N	RWFDUMHHUPAYLM	Cc1noc(C2CCCN(C(=O)CCN3C(=O)COc4ccccc43)C2)n1	Cc1noc(C2CCCN(C(=O)CCN3C(=O)COc4ccccc43)C2)n1	AKOS034541230	['AKOS034541230', 'Z730733600', '4-[3-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one', '4-{3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one', 'AKOS034541230', '4-{3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one', None]	370.164105	0.9472799999999996	positive	enamdisc	pluskal_enamine_5008_G19_id
POGKKNHSKMLKGK-UHFFFAOYSA-N	POGKKNHSKMLKGK	O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1	O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1	Z1001820120	['Z1001820120', '2-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-3,4-dihydroquinazolin-4-one', 'Z1001820120', '2-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-3,4-dihydroquinazolin-4-one', None]	418.236876	3.384850000000002	both	enamdisc	pluskal_enamine_5008_G19_id
DDRBTFSGVRWQNF-UHFFFAOYSA-N	DDRBTFSGVRWQNF	CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1	CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1	Z531033360	['Z531033360', 'N-[(5-ethylthiophen-2-yl)methyl]-3-(pyrrolidin-1-yl)piperidine-1-carboxamide', 'Z531033360', 'N-[(5-ethylthiophen-2-yl)methyl]-3-(pyrrolidin-1-yl)piperidine-1-carboxamide', None]	321.187483	2.970880000000002	positive	enamdisc	pluskal_enamine_5008_G19_id
PRDRCFXQNINGBT-UHFFFAOYSA-N	PRDRCFXQNINGBT	CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1	CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1	Z2779552688	['Z2779552688', '2-(4-chlorophenyl)-N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]pentanamide', 'Z2779552688', '2-(4-chlorophenyl)-N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]pentanamide', None]	335.103669	3.6070600000000015	both	enamdisc	pluskal_enamine_5008_G19_id
MSVLMNNTOQXUCQ-UHFFFAOYSA-N	MSVLMNNTOQXUCQ	CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1	CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1	Z2090245284	['Z2090245284', 'N-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide', 'Z2090245284', 'N-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide', None]	322.107517	1.86418	both	enamdisc	pluskal_enamine_5008_G20_id
NAAMZGFVHDOIKP-UHFFFAOYSA-N	NAAMZGFVHDOIKP	COc1ccc(Cn2nnnc2N2CCCOCC2)cc1	COc1ccc(Cn2nnnc2N2CCCOCC2)cc1	AKOS034024333	['AKOS034024333', 'Z2769599378', '4-[1-[(4-Methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane', '4-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}-1,4-oxazepane', 'AKOS034024333', '4-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}-1,4-oxazepane', None]	289.153875	0.0589700000000001	positive	enamdisc	pluskal_enamine_5008_G20_id
JDVWIJLDAIXUCK-UHFFFAOYSA-N	JDVWIJLDAIXUCK	Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1	Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1	3-(3-chlorophenyl)-3-[(1,3,5-trimethyl-1H-pyrazol-4-yl)formamido]propanoic acid	['3-(3-chlorophenyl)-3-[(1,3,5-trimethyl-1H-pyrazol-4-yl)formamido]propanoic acid']	335.103669	2.4173	both	enamdisc	pluskal_enamine_5008_G20_id
KTMABTRWAVMSPI-UHFFFAOYSA-N	KTMABTRWAVMSPI	CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC	CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC	Z367837298	['Z367837298', '1-(2-ethoxybenzoyl)-N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidine-2-carboxamide', 'Z367837298', '1-(2-ethoxybenzoyl)-N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidine-2-carboxamide', None]	420.216141	2.37565	both	enamdisc	pluskal_enamine_5008_G20_id
MJKAVVIPXYZRQS-UHFFFAOYSA-N	MJKAVVIPXYZRQS	CCCCNC(=O)C1CCN(C(=O)c2ccccc2F)CC1	CCCCNC(=O)C1CCN(C(=O)c2ccccc2F)CC1	N-butyl-1-(2-fluorobenzoyl)piperidine-4-carboxamide	"['N-butyl-1-(2-fluorobenzoyl)piperidine-4-carboxamide' 'AKOS005429153'
 'Z404846968']"	306.174356	2.5394900000000007	both	enamdisc	pluskal_enamine_5008_G20_id
UIIKKGKJVPYHGV-UHFFFAOYSA-N	UIIKKGKJVPYHGV	CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1	CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1	AKOS033708136	['AKOS033708136', '4-{1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one', 'AKOS033708136', '4-{1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	346.164105	1.18767	positive	enamdisc	pluskal_enamine_5008_G20_id
PPJOASPPTJAFCG-UHFFFAOYSA-N	PPJOASPPTJAFCG	Cc1c(C(=O)NCC2Cc3ccccc3CN2)occ1	Cc1c(C(=O)NCC2Cc3ccccc3CN2)occ1	Z2756353026	['Z2756353026', '3-methyl-N-[(1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]furan-2-carboxamide', 'Z2756353026', '3-methyl-N-[(1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]furan-2-carboxamide', None]	270.136828	1.81348	positive	enamdisc	pluskal_enamine_5008_G20_id
HIXXSJJMIHMGIN-UHFFFAOYSA-N	HIXXSJJMIHMGIN	COc1c(F)c2ncnc(N3CCCN(Cc4cn(C)nc4)CC3)c2cc1	COc1c(F)c2ncnc(N3CCCN(Cc4cn(C)nc4)CC3)c2cc1	Z1989801485	['Z1989801485', '8-fluoro-7-methoxy-4-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}quinazoline', 'Z1989801485', '8-fluoro-7-methoxy-4-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}quinazoline', None]	370.191738	0.8971499999999999	positive	enamdisc	pluskal_enamine_5008_G20_id
ZGJLTXZYQZPORN-UHFFFAOYSA-N	ZGJLTXZYQZPORN	CC(C)c1cn(CC(=O)NC(C)c2ccc(F)cc2)nc1	CC(C)c1cn(CC(=O)NC(C)c2ccc(F)cc2)nc1	Z2442783958	['Z2442783958', 'N-[1-(4-fluorophenyl)ethyl]-2-[4-(propan-2-yl)-1H-pyrazol-1-yl]acetamide', 'Z2442783958', 'N-[1-(4-fluorophenyl)ethyl]-2-[4-(propan-2-yl)-1H-pyrazol-1-yl]acetamide', None]	289.15904	2.9135800000000014	positive	enamdisc	pluskal_enamine_5008_G21_id
VJWZAKOZSAQJEN-DNVCBOLYSA-N	VJWZAKOZSAQJEN	Cc1nn(C)c(C)c1CC(=O)NC1CC(=O)N(C2CC2)C1c1ccnn1C	Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C	AKOS034806721	['AKOS034806721', 'Z2055424401', 'N-[(2R,3R)-1-cyclopropyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide', 'N-[(2R,3R)-1-cyclopropyl-2-(1-methyl-1H-pyrazol-5-yl)-5-oxopyrrolidin-3-yl]-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide', 'AKOS034806721', 'N-[(2R,3R)-1-cyclopropyl-2-(1-methyl-1H-pyrazol-5-yl)-5-oxopyrrolidin-3-yl]-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide', None]	370.211724	0.7148999999999999	both	enamdisc	pluskal_enamine_5008_G21_id
FVCXEQVGFRWCBG-UHFFFAOYSA-N	FVCXEQVGFRWCBG	COC(=O)C1CCN(CCCNC(=O)c2cc3c(ccn3C)[nH]2)CC1	COC(=O)C1CCN(CCCNC(=O)c2cc3c(ccn3C)[nH]2)CC1	Z3026725958	['Z3026725958', 'methyl 1-[3-({4-methyl-1H,4H-pyrrolo[3,2-b]pyrrol-2-yl}formamido)propyl]piperidine-4-carboxylate', 'Z3026725958', 'methyl 1-[3-({4-methyl-1H,4H-pyrrolo[3,2-b]pyrrol-2-yl}formamido)propyl]piperidine-4-carboxylate', None]	346.200491	1.028169999999999	positive	enamdisc	pluskal_enamine_5008_G21_id
VRBVFYPRULEFLF-UHFFFAOYSA-N	VRBVFYPRULEFLF	O=C(NC1CCCN(c2ccccc2F)C1)C1CCOCC1	O=C(NC1CCCN(c2ccccc2F)C1)C1CCOCC1	AKOS033414283	['AKOS033414283', 'Z1542398980', 'N-[1-(2-fluorophenyl)piperidin-3-yl]oxane-4-carboxamide', 'AKOS033414283', 'N-[1-(2-fluorophenyl)piperidin-3-yl]oxane-4-carboxamide', None]	306.174356	1.95669	positive	enamdisc	pluskal_enamine_5008_G21_id
GTCJHDCZZUOSIV-UHFFFAOYSA-N	GTCJHDCZZUOSIV	Cc1ccccc1S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1	Cc1ccccc1S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1	Z1267789647	['Z1267789647', 'N-(1-cyclopropanecarbonylpiperidin-4-yl)-2-methylbenzene-1-sulfonamide', 'Z1267789647', 'N-(1-cyclopropanecarbonylpiperidin-4-yl)-2-methylbenzene-1-sulfonamide', None]	322.135114	1.5115999999999998	both	enamdisc	pluskal_enamine_5008_G21_id
IYQSJXMNZNBYQH-UHFFFAOYSA-N	IYQSJXMNZNBYQH	Cn1nc(N)c2c1CN(c1ncnc3c1CCCC3)C2	Cn1nc(N)c2c1CN(c1ncnc3c1CCCC3)C2	1-methyl-5-(5,6,7,8-tetrahydroquinazolin-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-amine	['1-methyl-5-(5,6,7,8-tetrahydroquinazolin-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-amine']	270.159295	0.2112399999999994	positive	enamdisc	pluskal_enamine_5008_G21_id
UUCZQXREFYUHKL-UHFFFAOYSA-N	UUCZQXREFYUHKL	CC(c1ccc(C(F)(F)F)cc1)N(C)C(=O)c1ccc(C#N)n1C	CC(c1ccc(C(F)(F)F)cc1)N(C)C(=O)c1ccc(C#N)n1C	Z2254581857	['Z2254581857', '5-cyano-N,1-dimethyl-N-{1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrrole-2-carboxamide', 'Z2254581857', '5-cyano-N,1-dimethyl-N-{1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrrole-2-carboxamide', None]	335.124547	3.5299400000000025	missing	enamdisc	pluskal_enamine_5008_G21_id
SFTLDUDIVRKINM-UHFFFAOYSA-N	SFTLDUDIVRKINM	O=C(c1cc(S(=O)(=O)N2CCCC2Cc2ccccc2Cl)c[nH]1)N1CCCC1	O=C(c1cc(S(=O)(=O)N2CCCC2Cc2ccccc2Cl)c[nH]1)N1CCCC1	Z815186670	['Z815186670', '4-({2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl}sulfonyl)-2-(pyrrolidine-1-carbonyl)-1H-pyrrole', 'Z815186670', '4-({2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl}sulfonyl)-2-(pyrrolidine-1-carbonyl)-1H-pyrrole', None]	421.12269	3.0824700000000016	both	enamdisc	pluskal_enamine_5008_G21_id
OTAZDYRSYXTRNJ-UHFFFAOYSA-N	OTAZDYRSYXTRNJ	CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1	CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1	Z3043664105	['Z3043664105', '10-(5-ethylfuran-2-carbonyl)-7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecane', 'Z3043664105', '10-(5-ethylfuran-2-carbonyl)-7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecane', None]	306.194343	2.05948	positive	enamdisc	pluskal_enamine_5008_G22_id
PYDTXVMJLMPOOD-UHFFFAOYSA-N	PYDTXVMJLMPOOD	CC(NS(=O)(=O)c1c(C(=O)O)scc1)c1cc(F)c(F)cc1	CC(NS(=O)(=O)c1c(C(=O)O)scc1)c1cc(F)c(F)cc1	Z227880582	['Z227880582', '3-{[1-(3,4-difluorophenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid', 'Z227880582', '3-{[1-(3,4-difluorophenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid', None]	347.009756	2.546570000000001	negative	enamdisc	pluskal_enamine_5008_G22_id
UGZCJENBWICRHP-UHFFFAOYSA-N	UGZCJENBWICRHP	CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O	CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O	Z1016485202	['Z1016485202', '3-{[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea', 'Z1016485202', '3-{[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea', None]	421.175004	1.3190599999999997	both	enamdisc	pluskal_enamine_5008_G22_id
IEBQYXNJCHMYTH-UHFFFAOYSA-N	IEBQYXNJCHMYTH	O=C(CCC1CCCC1)NCC(=O)N1CCCC2(C1)OCc1ccccc12	O=C(CCC1CCCC1)NCC(=O)N1CCCC2(C1)OCc1ccccc12	Z1727254040	"['Z1727254040', ""3-cyclopentyl-N-(2-oxo-2-{3H-spiro[2-benzofuran-1,3'-piperidin]-1'-yl}ethyl)propanamide"", 'Z1727254040', ""3-cyclopentyl-N-(2-oxo-2-{3H-spiro[2-benzofuran-1,3'-piperidin]-1'-yl}ethyl)propanamide"", None]"	370.225643	3.011680000000001	positive	enamdisc	pluskal_enamine_5008_G22_id
GXWHRPYGHZMWGF-UHFFFAOYSA-N	GXWHRPYGHZMWGF	NC(=O)C1Cc2ccccc2N(C(=O)C2CCCC(F)(F)C2)C1	NC(=O)C1Cc2ccccc2N(C(=O)C2CCCC(F)(F)C2)C1	AKOS033724460	['AKOS033724460', '1-(3,3-difluorocyclohexanecarbonyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide', 'AKOS033724460', '1-(3,3-difluorocyclohexanecarbonyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide', None]	322.149284	2.06738	both	enamdisc	pluskal_enamine_5008_G22_id
RUSPDDIBZRNARB-UHFFFAOYSA-N	RUSPDDIBZRNARB	CC(=O)N1CCC(C(=O)Nc2cnc(C(C)C)cc2)CC1	CC(=O)N1CCC(C(=O)Nc2cnc(C(C)C)cc2)CC1	Z2932438467	['Z2932438467', '1-acetyl-N-[6-(propan-2-yl)pyridin-3-yl]piperidine-4-carboxamide', 'Z2932438467', '1-acetyl-N-[6-(propan-2-yl)pyridin-3-yl]piperidine-4-carboxamide', None]	289.179027	1.96668	both	enamdisc	pluskal_enamine_5008_G22_id
RNKVJRYPYAXEGV-UHFFFAOYSA-N	RNKVJRYPYAXEGV	COc1ccccc1-c1noc(CNc2nc3c(ccc(C)c3)o2)c1	COc1ccccc1-c1noc(CNc2nc3c(ccc(C)c3)o2)c1	Z3464816555	['Z3464816555', 'N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-5-methyl-1,3-benzoxazol-2-amine', 'Z3464816555', 'N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-5-methyl-1,3-benzoxazol-2-amine', None]	335.126991	2.651040000000001	positive	enamdisc	pluskal_enamine_5008_G22_id
DWIWRZZRPXCSLD-UHFFFAOYSA-N	DWIWRZZRPXCSLD	CC(CS(C)(=O)=O)Nc1c2sccc2ncn1	CC(CS(C)(=O)=O)Nc1c2sccc2ncn1	AKOS013438024	['AKOS013438024', 'Z1193316881', 'N-(1-methylsulfonylpropan-2-yl)thieno[3,2-d]pyrimidin-4-amine', 'N-(1-methanesulfonylpropan-2-yl)thieno[3,2-d]pyrimidin-4-amine', 'AKOS013438024', 'N-(1-methanesulfonylpropan-2-yl)thieno[3,2-d]pyrimidin-4-amine', None]	271.044919	0.7272700000000001	negative	enamdisc	pluskal_enamine_5008_G22_id
KJXMGYKEGTYSFP-UHFFFAOYSA-N	KJXMGYKEGTYSFP	CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1	CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1	Z2053569356	['Z2053569356', '1-(3-methylcyclohexanecarbonyl)-3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-3-ol', 'Z2053569356', '1-(3-methylcyclohexanecarbonyl)-3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-3-ol', None]	306.205576	1.4578999999999998	both	enamdisc	pluskal_enamine_5008_H3_id
VDBUUKXONIYORM-UHFFFAOYSA-N	VDBUUKXONIYORM	O=c1c(Br)c(NCCc2ccccn2)cnn1-c1ccccn1	O=c1c(Br)c(NCCc2ccccn2)cnn1-c1ccccn1	Z2217668666	['Z2217668666', '4-bromo-2-(pyridin-2-yl)-5-{[2-(pyridin-2-yl)ethyl]amino}-2,3-dihydropyridazin-3-one', 'Z2217668666', '4-bromo-2-(pyridin-2-yl)-5-{[2-(pyridin-2-yl)ethyl]amino}-2,3-dihydropyridazin-3-one', None]	371.038172	2.714160000000001	positive	enamdisc	pluskal_enamine_5008_H3_id
VPKPSEYFCVVPJL-UHFFFAOYSA-N	VPKPSEYFCVVPJL	Cc1ccccc1S(=O)(=O)NCC1COCCO1	Cc1ccccc1S(=O)(=O)NCC1COCCO1	AKOS015003243	['AKOS015003243', 'N-(1,4-dioxan-2-ylmethyl)-2-methylbenzenesulfonamide', 'Z1267789840', 'N-[(1,4-dioxan-2-yl)methyl]-2-methylbenzene-1-sulfonamide', 'AKOS015003243', 'N-[(1,4-dioxan-2-yl)methyl]-2-methylbenzene-1-sulfonamide', None]	271.087829	0.526	missing	enamdisc	pluskal_enamine_5008_H3_id
UBMWQSWYYYUNRC-UHFFFAOYSA-N	UBMWQSWYYYUNRC	CC1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1	CC1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1	N-(1-methylcyclopropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-sulfonamide	['N-(1-methylcyclopropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-sulfonamide']	347.055147	2.04346	negative	enamdisc	pluskal_enamine_5008_H3_id
FHJSDRIWENFUTO-UHFFFAOYSA-N	FHJSDRIWENFUTO	CC(C)n1ncc2c1cc(NC(=O)c1n[nH]c(-c3ccco3)c1)cc2	CC(C)n1ncc2c1cc(NC(=O)c1n[nH]c(-c3ccco3)c1)cc2	Z953050498	['Z953050498', '5-(furan-2-yl)-N-[1-(propan-2-yl)-1H-indazol-6-yl]-1H-pyrazole-3-carboxamide', 'Z953050498', '5-(furan-2-yl)-N-[1-(propan-2-yl)-1H-indazol-6-yl]-1H-pyrazole-3-carboxamide', None]	335.138225	2.6088400000000007	both	enamdisc	pluskal_enamine_5008_H3_id
GIFDAFZTKGODGG-UHFFFAOYSA-N	GIFDAFZTKGODGG	Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1cc(C(=O)NCC1CNC(=O)O1)s2	Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1cc(C(=O)NCC1CNC(=O)O1)s2	Z2014105992	['Z2014105992', '3-methyl-N-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-1-[3-(trifluoromethyl)phenyl]-1H-thieno[2,3-c]pyrazole-5-carboxamide', 'Z2014105992', '3-methyl-N-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-1-[3-(trifluoromethyl)phenyl]-1H-thieno[2,3-c]pyrazole-5-carboxamide', None]	424.081696	2.46986	both	enamdisc	pluskal_enamine_5008_H3_id
RRQAWIXSZQSZOT-UHFFFAOYSA-N	RRQAWIXSZQSZOT	NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1	NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1	3-phenyl-2-[3-(pyrrolidin-3-yl)propanamido]propanamide	['3-phenyl-2-[3-(pyrrolidin-3-yl)propanamido]propanamide']	289.179027	0.5341899999999993	both	enamdisc	pluskal_enamine_5008_H3_id
STZHGZSDHHYOEX-UHFFFAOYSA-N	STZHGZSDHHYOEX	Cc1c2cc(C(=O)NC3(c4n[nH]nn4)CCCC3)ccc2ncc1	Cc1c2cc(C(=O)NC3(c4n[nH]nn4)CCCC3)ccc2ncc1	Z2071208324	['Z2071208324', '4-methyl-N-[1-(2H-1,2,3,4-tetrazol-5-yl)cyclopentyl]quinoline-6-carboxamide', 'Z2071208324', '4-methyl-N-[1-(2H-1,2,3,4-tetrazol-5-yl)cyclopentyl]quinoline-6-carboxamide', None]	322.154209	1.6630699999999996	both	enamdisc	pluskal_enamine_5008_H3_id
QOIMKMKCXFAMFA-UHFFFAOYSA-N	QOIMKMKCXFAMFA	CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1	CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1	3-methyl-N-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}imidazo[2,1-b][1,3]thiazole-2-carboxamide	['3-methyl-N-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}imidazo[2,1-b][1,3]thiazole-2-carboxamide']	335.141596	0.3207900000000006	both	enamdisc	pluskal_enamine_5008_H4_id
JBMWPIKMVZFEOM-UHFFFAOYSA-N	JBMWPIKMVZFEOM	O=S(=O)(c1cc2c(cc1)OCCC2)N1CCOCC1CC(F)F	O=S(=O)(c1cc2c(cc1)OCCC2)N1CCOCC1CC(F)F	Z2070050545	['Z2070050545', '3-(2,2-difluoroethyl)-4-(3,4-dihydro-2H-1-benzopyran-6-sulfonyl)morpholine', 'Z2070050545', '3-(2,2-difluoroethyl)-4-(3,4-dihydro-2H-1-benzopyran-6-sulfonyl)morpholine', None]	347.100286	1.43117	positive	enamdisc	pluskal_enamine_5008_H4_id
QQUBJJDXISGXCW-UHFFFAOYSA-N	QQUBJJDXISGXCW	Cc1ccccc1C1CC(N(C(=O)c2c(O)cccn2)C2CC2)C1	Cc1ccccc1C1CC(N(C(=O)c2c(O)cccn2)C2CC2)C1	Z1746853892	['Z1746853892', 'N-cyclopropyl-3-hydroxy-N-[3-(2-methylphenyl)cyclobutyl]pyridine-2-carboxamide', 'Z1746853892', 'N-cyclopropyl-3-hydroxy-N-[3-(2-methylphenyl)cyclobutyl]pyridine-2-carboxamide', None]	322.168128	3.019880000000001	positive	enamdisc	pluskal_enamine_5008_H4_id
UAFZLVHKVGHVIN-UHFFFAOYSA-N	UAFZLVHKVGHVIN	CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1	CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1	Z2504566669	['Z2504566669', '2-(4-cyclobutyl-1H-pyrazol-1-yl)-N-(cyclohexylmethyl)-N-methylacetamide', 'Z2504566669', '2-(4-cyclobutyl-1H-pyrazol-1-yl)-N-(cyclohexylmethyl)-N-methylacetamide', None]	289.215412	3.134590000000002	positive	enamdisc	pluskal_enamine_5008_H4_id
MZDUAGRZIOWQQY-UHFFFAOYSA-N	MZDUAGRZIOWQQY	Cn1nnnc1-c1cc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1	Cn1nnnc1-c1cc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1	N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzenesulfonyl]-2-[4-(trifluoromethyl)phenyl]acetamide	['N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzenesulfonyl]-2-[4-(trifluoromethyl)phenyl]acetamide']	425.076945	1.34605	both	enamdisc	pluskal_enamine_5008_H4_id
SBODRPNUANIAFZ-UHFFFAOYSA-N	SBODRPNUANIAFZ	Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1	Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1	N-(5-methyl-1,2-oxazol-3-yl)-2-{4-[(1-methylcyclobutyl)methyl]piperazin-1-yl}acetamide	['N-(5-methyl-1,2-oxazol-3-yl)-2-{4-[(1-methylcyclobutyl)methyl]piperazin-1-yl}acetamide']	306.205576	1.2939999999999996	positive	enamdisc	pluskal_enamine_5008_H4_id
QVIWNDVUILJPKJ-UHFFFAOYSA-N	QVIWNDVUILJPKJ	CCN(CC(C)(C)O)C(=O)c1c(O)ccc(Cl)c1	CCN(CC(C)(C)O)C(=O)c1c(O)ccc(Cl)c1	AKOS017940149	"['AKOS017940149' 'Z1548357463'
 '5-chloro-N-ethyl-2-hydroxy-N-(2-hydroxy-2-methylpropyl)benzamide']"	271.097521	1.76148	both	enamdisc	pluskal_enamine_5008_H4_id
OPLPSXBQWIQKOL-UHFFFAOYSA-N	OPLPSXBQWIQKOL	Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cc(-n3ccnn3)ccc2)c1C	Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cc(-n3ccnn3)ccc2)c1C	Z1517061251	['Z1517061251', 'N-(2,3-dimethyl-5-sulfamoylphenyl)-3-(1H-1,2,3-triazol-1-yl)benzamide', 'Z1517061251', 'N-(2,3-dimethyl-5-sulfamoylphenyl)-3-(1H-1,2,3-triazol-1-yl)benzamide', None]	371.10521	0.9410799999999996	both	enamdisc	pluskal_enamine_5008_H4_id
QTNPEUBWAPXAKI-UHFFFAOYSA-N	QTNPEUBWAPXAKI	Cc1noc(C)c1NC(=O)N1CCCC(CNC(=O)C(C)C)C1	Cc1noc(C)c1NC(=O)N1CCCC(CNC(=O)C(C)C)C1	Z1117051416	['Z1117051416', 'N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2-methylpropanamido)methyl]piperidine-1-carboxamide', 'Z1117051416', 'N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2-methylpropanamido)methyl]piperidine-1-carboxamide', None]	322.200491	1.81751	both	enamdisc	pluskal_enamine_5008_H5_id
ZEIUJRWTDGXZMO-UHFFFAOYSA-N	ZEIUJRWTDGXZMO	COc1ccccc1-c1cn(Cc2nnnn2C)nn1	COc1ccccc1-c1cn(Cc2nnnn2C)nn1	Z2984405168	['Z2984405168', '5-{[4-(2-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-methyl-1H-1,2,3,4-tetrazole', 'Z2984405168', '5-{[4-(2-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-methyl-1H-1,2,3,4-tetrazole', None]	271.118158	-0.3716400000000004	both	enamdisc	pluskal_enamine_5008_H5_id
SVTDOMHDLQBGEU-UHFFFAOYSA-N	SVTDOMHDLQBGEU	CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1	CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1	CHEMBL5001935	['CHEMBL5001935', 'Z2013642268', 'N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-methyl-2-morpholin-4-ylpropanamide', 'N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-methyl-2-(morpholin-4-yl)propanamide', 'CHEMBL5001935', 'N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-methyl-2-(morpholin-4-yl)propanamide', None]	306.205576	1.6812799999999997	positive	enamdisc	pluskal_enamine_5008_H5_id
JOMRJZWLTHQUMG-UHFFFAOYSA-N	JOMRJZWLTHQUMG	CC(C)(C)C(NC(=O)c1cc(-n2cncn2)ncc1)c1ccccc1	CC(C)(C)C(NC(=O)c1cc(-n2cncn2)ncc1)c1ccccc1	Z810402150	['Z810402150', 'N-(2,2-dimethyl-1-phenylpropyl)-2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboxamide', 'Z810402150', 'N-(2,2-dimethyl-1-phenylpropyl)-2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboxamide', None]	335.17461	2.880070000000001	both	enamdisc	pluskal_enamine_5008_H5_id
FAWBCXGPFLWICN-UHFFFAOYSA-N	FAWBCXGPFLWICN	CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1	CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1	Z2066138479	['Z2066138479', '1-(4-acetylpiperazin-1-yl)-3-({5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propan-1-one', 'Z2066138479', '1-(4-acetylpiperazin-1-yl)-3-({5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propan-1-one', None]	347.141596	0.6286800000000001	both	enamdisc	pluskal_enamine_5008_H5_id
RNHVNTYJJNLJER-UHFFFAOYSA-N	RNHVNTYJJNLJER	Cn1cc(-c2nc(C(=O)NC3CCN(c4nccn4C)CC3)cs2)cn1	Cn1cc(-c2nc(C(=O)NC3CCN(c4nccn4C)CC3)cs2)cn1	Z1953335047	['Z1953335047', 'N-[1-(1-methyl-1H-imidazol-2-yl)piperidin-4-yl]-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide', 'Z1953335047', 'N-[1-(1-methyl-1H-imidazol-2-yl)piperidin-4-yl]-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide', None]	371.152829	0.8605599999999998	positive	enamdisc	pluskal_enamine_5008_H5_id
YISMMEDKZGPINW-UHFFFAOYSA-N	YISMMEDKZGPINW	CCC(NC1CCN(CC(=O)NC)CC1)c1ccccc1	CCC(NC1CCN(CC(=O)NC)CC1)c1ccccc1	AKOS009880841	['AKOS009880841', 'Z445357770', 'N-methyl-2-[4-(1-phenylpropylamino)piperidin-1-yl]acetamide', 'N-methyl-2-{4-[(1-phenylpropyl)amino]piperidin-1-yl}acetamide', 'AKOS009880841', 'N-methyl-2-{4-[(1-phenylpropyl)amino]piperidin-1-yl}acetamide', None]	289.215412	1.8829899999999995	positive	enamdisc	pluskal_enamine_5008_H5_id
CUWJXYQVQDCLCN-UHFFFAOYSA-N	CUWJXYQVQDCLCN	Cc1cnc(NC(=O)C2CCCN(S(=O)(=O)c3cn(-c4ccccc4)nc3)C2)cc1	Cc1cnc(NC(=O)C2CCCN(S(=O)(=O)c3cn(-c4ccccc4)nc3)C2)cc1	Z873197598	['Z873197598', 'N-(5-methylpyridin-2-yl)-1-[(1-phenyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide', 'Z873197598', 'N-(5-methylpyridin-2-yl)-1-[(1-phenyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide', None]	425.152161	1.88178	both	enamdisc	pluskal_enamine_5008_H5_id
PDFPTIGGLRJSCR-UHFFFAOYSA-N	PDFPTIGGLRJSCR	Cc1c(C)c(OC(C)c2nnc3CCCCn32)ccc1	Cc1c(C)c(OC(C)c2nnc3CCCCn32)ccc1	AKOS034006692	['AKOS034006692', '3-[1-(2,3-dimethylphenoxy)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine', 'AKOS034006692', '3-[1-(2,3-dimethylphenoxy)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine', None]	271.168462	2.6899900000000008	positive	enamdisc	pluskal_enamine_5008_H6_id
ADNQJSLRVBPSSJ-UHFFFAOYSA-N	ADNQJSLRVBPSSJ	CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1	CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1	Z1518527752	['Z1518527752', 'N-(3-methyloxolan-3-yl)-5-sulfamoylthiophene-3-carboxamide', 'Z1518527752', 'N-(3-methyloxolan-3-yl)-5-sulfamoylthiophene-3-carboxamide', None]	290.039499	0.14158	both	enamdisc	pluskal_enamine_5008_H6_id
YSUWRSPCQGCYQL-UHFFFAOYSA-N	YSUWRSPCQGCYQL	CCc1nn(C)c(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)c1	CCc1nn(C)c(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)c1	Z1219222005	['Z1219222005', '1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-ethyl-1-methyl-1H-pyrazol-5-yl)urea', 'Z1219222005', '1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-ethyl-1-methyl-1H-pyrazol-5-yl)urea', None]	335.177981	3.074460000000002	both	enamdisc	pluskal_enamine_5008_H6_id
SJZRTZNNHPUUIE-UHFFFAOYSA-N	SJZRTZNNHPUUIE	Cc1c(S(=O)(=O)NCC(=O)O)cc(S(C)(=O)=O)cc1	Cc1c(S(=O)(=O)NCC(=O)O)cc(S(C)(=O)=O)cc1	AKOS026949171	['AKOS026949171', 'Z737705004', '2-(5-methanesulfonyl-2-methylbenzenesulfonamido)acetic acid', 'AKOS026949171', '2-(5-methanesulfonyl-2-methylbenzenesulfonamido)acetic acid', None]	307.018429	-0.5093099999999993	negative	enamdisc	pluskal_enamine_5008_H6_id
RHPUVHUWCBWMKN-UHFFFAOYSA-N	RHPUVHUWCBWMKN	O=C1NCCCc2nn(CC(=O)N3CCN(c4ccccc4F)CC3)cc12	O=C1NCCCc2nn(CC(=O)N3CCN(c4ccccc4F)CC3)cc12	2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepin-4-one	['2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepin-4-one']	371.175753	0.55697	positive	enamdisc	pluskal_enamine_5008_H6_id
DWTUBFPQOUXTSS-UHFFFAOYSA-N	DWTUBFPQOUXTSS	Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1	Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1	Z4145502787	['Z4145502787', '3-(1-{2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl}piperidin-3-yl)propanoic acid', 'Z4145502787', '3-(1-{2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl}piperidin-3-yl)propanoic acid', None]	347.145676	1.97538	both	enamdisc	pluskal_enamine_5008_H6_id
PPXSMXAPHJDSHF-UHFFFAOYSA-N	PPXSMXAPHJDSHF	CCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1	CCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1	AKOS033715613	"['AKOS033715613' 'Z1983625061'
 '3-[4-(5-Ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol']"	323.127918	1.70548	positive	enamdisc	pluskal_enamine_5008_H6_id
IXJJMXCWQFCTSH-UHFFFAOYSA-N	IXJJMXCWQFCTSH	CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2	CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2	1-acetyl-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)-1,2,3,4-tetrahydroquinoline-7-sulfonamide	['1-acetyl-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)-1,2,3,4-tetrahydroquinoline-7-sulfonamide']	425.177313	3.0515300000000014	both	enamdisc	pluskal_enamine_5008_H6_id
MMOMETGCBQRNIX-MRVPVSSYSA-N	MMOMETGCBQRNIX	O=C1CCCC(C(=O)Nc2cn(CC(F)(F)F)nc2)N1	O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1	CHEMBL4976640	['CHEMBL4976640', 'AKOS031667565', 'Z1996819191', '(2R)-6-oxo-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]piperidine-2-carboxamide', 'CHEMBL4976640', '(2R)-6-oxo-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]piperidine-2-carboxamide', None]	290.09906	0.67199	both	enamdisc	pluskal_enamine_5008_H7_id
JSRSYKOSTNYBBU-UHFFFAOYSA-N	JSRSYKOSTNYBBU	O=C(c1cc(Cl)c(O)cc1)N1CCC(C2CCOCC2)CC1	O=C(c1cc(Cl)c(O)cc1)N1CCC(C2CCOCC2)CC1	AKOS033383249	['AKOS033383249', 'Z1503155478', '2-chloro-4-[4-(oxan-4-yl)piperidine-1-carbonyl]phenol', 'AKOS033383249', '2-chloro-4-[4-(oxan-4-yl)piperidine-1-carbonyl]phenol', None]	323.128821	2.8072800000000013	both	enamdisc	pluskal_enamine_5008_H7_id
NDMSAFIECZMMJD-UHFFFAOYSA-N	NDMSAFIECZMMJD	CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1	CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1	AKOS033421884	['AKOS033421884', 'Z1551136188', '1-(butan-2-yl)-5-cyclopropyl-N-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-1H-pyrazole-4-carboxamide', 'AKOS033421884', '1-(butan-2-yl)-5-cyclopropyl-N-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-1H-pyrazole-4-carboxamide', None]	371.232125	2.36676	both	enamdisc	pluskal_enamine_5008_H7_id
VIFQWHVEDGYEJU-UHFFFAOYSA-N	VIFQWHVEDGYEJU	Cc1nnc(NC(=O)Cn2cnc3c(ccs3)c2=O)s1	Cc1nnc(NC(=O)Cn2cnc3c(ccs3)c2=O)s1	Z29672380	['Z29672380', 'N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide', 'Z29672380', 'N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide', None]	307.019767	1.2927699999999995	both	enamdisc	pluskal_enamine_5008_H7_id
ZLAOZMBJPKCSBZ-AWEZNQCLSA-N	ZLAOZMBJPKCSBZ	O=C(Cc1c2ccccc2n[nH]1)N1Cc2c(cccn2)N2CCCC2C1	O=C(Cc1c2ccccc2n[nH]1)N1Cc2c(cccn2)N2CCC[C@H]2C1	Z2966045628	['Z2966045628', '2-(1H-indazol-3-yl)-1-[(6S)-2,8,11-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-trien-8-yl]ethan-1-one', 'Z2966045628', '2-(1H-indazol-3-yl)-1-[(6S)-2,8,11-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-trien-8-yl]ethan-1-one', None]	347.17461	1.5931499999999998	both	enamdisc	pluskal_enamine_5008_H7_id
ASJBNINNQNEXQY-UHFFFAOYSA-N	ASJBNINNQNEXQY	Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC(C)C	Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC(C)C	Z95486055	['Z95486055', '2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-propan-2-ylacetamide', '2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(propan-2-yl)acetamide', 'Z95486055', '2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(propan-2-yl)acetamide', None]	271.168462	2.2021	positive	enamdisc	pluskal_enamine_5008_H7_id
ZIZRRXVZKLDTFR-UHFFFAOYSA-N	ZIZRRXVZKLDTFR	O=C(CC1CC2CCC(C1)N2)N1CCN(C(=O)C2CCCO2)CC1	O=C(CC1CC2CCC(C1)N2)N1CCN(C(=O)C2CCCO2)CC1	Z1335058804	['Z1335058804', '2-{8-azabicyclo[3.2.1]octan-3-yl}-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one', 'Z1335058804', '2-{8-azabicyclo[3.2.1]octan-3-yl}-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one', None]	335.220892	0.7569000000000015	positive	enamdisc	pluskal_enamine_5008_H7_id
ANJDIXABHHGYIW-UHFFFAOYSA-N	ANJDIXABHHGYIW	CNC(=O)Cn1nc(NC(=O)NC(C)c2ccc(OCC(=O)NC3CC3)cc2)cc1C	CNC(=O)Cn1nc(NC(=O)NC(C)c2ccc(OCC(=O)NC3CC3)cc2)cc1C	Z1560725415	['Z1560725415', 'N-cyclopropyl-2-(4-{1-[({5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazol-3-yl}carbamoyl)amino]ethyl}phenoxy)acetamide', 'Z1560725415', 'N-cyclopropyl-2-(4-{1-[({5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazol-3-yl}carbamoyl)amino]ethyl}phenoxy)acetamide', None]	428.217203	0.52518	both	enamdisc	pluskal_enamine_5008_H7_id
NCKBUUJTRAAALD-UHFFFAOYSA-N	NCKBUUJTRAAALD	CCOc1c(F)cc(-c2cn(CC(=O)N3CCN(C)CC3)nn2)cc1	CCOc1c(F)cc(-c2cn(CC(=O)N3CCN(C)CC3)nn2)cc1	Z2845184306	['Z2845184306', '2-[4-(4-ethoxy-3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethan-1-one', 'Z2845184306', '2-[4-(4-ethoxy-3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethan-1-one', None]	347.175753	0.4144700000000005	positive	enamdisc	pluskal_enamine_5008_H8_id
YYLOASCNLRCLMB-UHFFFAOYSA-N	YYLOASCNLRCLMB	O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1	O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1	AKOS034563441	['AKOS034563441', 'Z744338236', 'N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide', '4-(2-oxoimidazolidin-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-1-carboxamide', 'AKOS034563441', '4-(2-oxoimidazolidin-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-1-carboxamide', None]	371.232125	1.13448	both	enamdisc	pluskal_enamine_5008_H8_id
IJQSSYOORWSUNE-UHFFFAOYSA-N	IJQSSYOORWSUNE	O=C(Nc1noc(-c2ccccc2)c1)C1CCCOC1	O=C(Nc1noc(-c2ccccc2)c1)C1CCCOC1	Z1333718070	['Z1333718070' 'N-(5-phenyl-1,2-oxazol-3-yl)oxane-3-carboxamide']	272.116092	1.94607	positive	enamdisc	pluskal_enamine_5008_H8_id
KZWGXOOUUPTUEW-UHFFFAOYSA-N	KZWGXOOUUPTUEW	O=C(NC1(c2nccs2)CCCC1)c1c(Cl)cccn1	O=C(NC1(c2nccs2)CCCC1)c1c(Cl)cccn1	AKOS033806779	"['AKOS033806779' 'Z2221591693'
 '3-chloro-N-[1-(1,3-thiazol-2-yl)cyclopentyl]pyridine-2-carboxamide']"	307.054611	3.2813800000000013	positive	enamdisc	pluskal_enamine_5008_H8_id
ZEJZLXYPAIYBDS-UHFFFAOYSA-N	ZEJZLXYPAIYBDS	CC(C)NC(=O)CN(C)C1CCN(c2ccccc2Cl)C1=O	CC(C)NC(=O)CN(C)C1CCN(c2ccccc2Cl)C1=O	AKOS033133070	['AKOS033133070', 'Z1171982138', '2-{[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl](methyl)amino}-N-(propan-2-yl)acetamide', 'AKOS033133070', '2-{[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl](methyl)amino}-N-(propan-2-yl)acetamide', None]	323.140055	1.5210899999999998	positive	enamdisc	pluskal_enamine_5008_H8_id
UCWDWWPQRLKEDM-UHFFFAOYSA-N	UCWDWWPQRLKEDM	NC(=O)C(Sc1nc2c(cnn2-c2cc(Cl)ccc2)c(=O)[nH]1)c1ccc(F)cc1	NC(=O)C(Sc1nc2c(cnn2-c2cc(Cl)ccc2)c(=O)[nH]1)c1ccc(F)cc1	Z247390586	['Z247390586', '2-{[1-(3-chlorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-2-(4-fluorophenyl)acetamide', 'Z247390586', '2-{[1-(3-chlorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-2-(4-fluorophenyl)acetamide', None]	429.046252	3.3387400000000014	negative	enamdisc	pluskal_enamine_5008_H8_id
CUXNHRXDFBGMQU-UHFFFAOYSA-N	CUXNHRXDFBGMQU	CC(O)(CNC(=O)c1cnc(-n2ccnc2)cc1)C(=O)O	CC(O)(CNC(=O)c1cnc(-n2ccnc2)cc1)C(=O)O	AKOS015517524	['AKOS015517524', 'Z1270411787', '2-hydroxy-3-{[6-(1H-imidazol-1-yl)pyridin-3-yl]formamido}-2-methylpropanoic acid', 'AKOS015517524', '2-hydroxy-3-{[6-(1H-imidazol-1-yl)pyridin-3-yl]formamido}-2-methylpropanoic acid', None]	290.101505	-0.4120200000000008	both	enamdisc	pluskal_enamine_5008_H8_id
WPXABVQHBLLNOI-UHFFFAOYSA-N	WPXABVQHBLLNOI	Cc1nc(C)c(Br)c(N(C)CC(O)c2cnccc2)n1	Cc1nc(C)c(Br)c(N(C)CC(O)c2cnccc2)n1	Z2975220404	['Z2975220404', '2-[(5-Bromo-2,6-dimethylpyrimidin-4-yl)-methylamino]-1-pyridin-3-ylethanol', '2-[(5-bromo-2,6-dimethylpyrimidin-4-yl)(methyl)amino]-1-(pyridin-3-yl)ethan-1-ol', 'Z2975220404', '2-[(5-bromo-2,6-dimethylpyrimidin-4-yl)(methyl)amino]-1-(pyridin-3-yl)ethan-1-ol', None]	336.058573	1.876	positive	enamdisc	pluskal_enamine_5008_H8_id
RVUAOVDOJKBSDS-WDEREUQCSA-N	RVUAOVDOJKBSDS	O=C(NCCc1n[nH]c(=O)[nH]1)C1CC1c1ccccc1	O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1	Z2072038698	['Z2072038698', '(1R,2R)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-phenylcyclopropane-1-carboxamide', 'Z2072038698', '(1R,2R)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-phenylcyclopropane-1-carboxamide', None]	272.127326	1.3508699999999996	both	enamdisc	pluskal_enamine_5008_H9_id
OJWGVPLTYWJAOV-UHFFFAOYSA-N	OJWGVPLTYWJAOV	CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O	CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O	AKOS020925705	['AKOS020925705', 'Z1526666403', '2-[[(2,4-Difluorophenyl)sulfonylamino]methyl]-2-methylbutanoic acid', '2-[(2,4-difluorobenzenesulfonamido)methyl]-2-methylbutanoic acid', 'AKOS020925705', '2-[(2,4-difluorobenzenesulfonamido)methyl]-2-methylbutanoic acid', None]	307.068985	1.6359900000000005	negative	enamdisc	pluskal_enamine_5008_H9_id
GYDJUSIBWODARA-UHFFFAOYSA-N	GYDJUSIBWODARA	Brc1c2cccnc2c(NCCN2CCOCC2)nc1	Brc1c2cccnc2c(NCCN2CCOCC2)nc1	5-bromo-N-[2-(morpholin-4-yl)ethyl]-1,7-naphthyridin-8-amine	['5-bromo-N-[2-(morpholin-4-yl)ethyl]-1,7-naphthyridin-8-amine']	336.058573	1.32737	positive	enamdisc	pluskal_enamine_5008_H9_id
FVYSZMJMUDLMHO-UHFFFAOYSA-N	FVYSZMJMUDLMHO	CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1	CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1	1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazole-4-carbonyl)piperazine	['1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazole-4-carbonyl)piperazine']	347.177981	1.74029	positive	enamdisc	pluskal_enamine_5008_H9_id
DEEZSBDKIOFTJX-UHFFFAOYSA-N	DEEZSBDKIOFTJX	Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1	Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1	Z997975026	['Z997975026', 'N-[(4-chlorophenyl)methyl]-3-{2-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}-N-methylpropanamide', 'Z997975026', 'N-[(4-chlorophenyl)methyl]-3-{2-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}-N-methylpropanamide', None]	372.135304	3.350880000000002	positive	enamdisc	pluskal_enamine_5008_H9_id
FFRKKYUEZQSPOE-UHFFFAOYSA-N	FFRKKYUEZQSPOE	CCN(CC)C(=O)CCC1CCN(C(=O)c2nscc2)CC1	CCN(CC)C(=O)CCC1CCN(C(=O)c2nscc2)CC1	AKOS033841924	"['AKOS033841924' 'Z2272796783'
 'N,N-diethyl-3-[1-(1,2-thiazole-3-carbonyl)piperidin-4-yl]propanamide']"	323.166748	2.5891900000000003	positive	enamdisc	pluskal_enamine_5008_H9_id
HWPOSTBXSAHUOE-UHFFFAOYSA-N	HWPOSTBXSAHUOE	CCOC1CC(N(C)C(=O)N2CCS(=O)(=O)CC2)C1	CCOC1CC(N(C)C(=O)N2CCS(=O)(=O)CC2)C1	Z2097778194	['Z2097778194', 'N-(3-ethoxycyclobutyl)-N-methyl-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', 'Z2097778194', 'N-(3-ethoxycyclobutyl)-N-methyl-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', None]	290.130028	0.3361000000000003	missing	enamdisc	pluskal_enamine_5008_H9_id
ANEYWRWMYSKBEI-YJBOKZPZSA-N	ANEYWRWMYSKBEI	CC1CC(NC(=O)NCC2(c3ccccc3)CCOCC2)c2c(scc2)S1(=O)=O	C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2c(scc2)S1(=O)=O	Z2182331760	['Z2182331760', '3-[(2S,4S)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-4-yl]-1-[(4-phenyloxan-4-yl)methyl]urea', 'Z2182331760', '3-[(2S,4S)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-4-yl]-1-[(4-phenyloxan-4-yl)methyl]urea', None]	434.133399	3.185270000000002	both	enamdisc	pluskal_enamine_5008_H9_id
BIXPTIPJOBSKHF-UHFFFAOYSA-N	BIXPTIPJOBSKHF	CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2OC)CC1	CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2OC)CC1	AKOS034231207	"['AKOS034231207' 'Z361381308'
 'N,N-diethyl-2-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]acetamide']"	347.220892	1.1943800000000002	positive	enamdisc	pluskal_enamine_5008_H10_id
VHLQVJJJBUDDJW-RBSFLKMASA-N	VHLQVJJJBUDDJW	COc1cccc(CCNC(=O)C2CC3OCCC3N2)c1	COc1cccc(CCNC(=O)[C@H]2C[C@H]3OCC[C@H]3N2)c1	rac-(3aR,5R,6aR)-N-[2-(3-methoxyphenyl)ethyl]-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide	['rac-(3aR,5R,6aR)-N-[2-(3-methoxyphenyl)ethyl]-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide']	290.163043	0.3561800000000011	positive	enamdisc	pluskal_enamine_5008_H10_id
FMJWDJHODPEWFX-UHFFFAOYSA-N	FMJWDJHODPEWFX	Cc1c(-c2nnc(SCC3CCCN(C)C3=O)o2)cco1	Cc1c(-c2nnc(SCC3CCCN(C)C3=O)o2)cco1	Z237801770	['Z237801770', '1-Methyl-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-2-one', '1-methyl-3-({[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)piperidin-2-one', 'Z237801770', '1-methyl-3-({[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)piperidin-2-one', None]	307.099062	2.05578	positive	enamdisc	pluskal_enamine_5008_H10_id
VMOXHXMJEVDMAW-UHFFFAOYSA-N	VMOXHXMJEVDMAW	COc1ccc(-c2nc(C(=O)N3CC[S+]([O-])CC3)cs2)cc1	COc1ccc(-c2nc(C(=O)N3CC[S+]([O-])CC3)cs2)cc1	Z1127277896	['Z1127277896', '4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]-1lambda4-thiomorpholin-1-one', 'Z1127277896', '4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]-1lambda4-thiomorpholin-1-one', None]	336.060234	1.12606	positive	enamdisc	pluskal_enamine_5008_H10_id
LYZZSKJTILFZFE-UHFFFAOYSA-N	LYZZSKJTILFZFE	Cc1nc2ncnn2c(NCCc2nnc(C)n2C)c1	Cc1nc2ncnn2c(NCCc2nnc(C)n2C)c1	AKOS033647656	['AKOS033647656', 'Z1888554828', 'N-[2-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'AKOS033647656', 'N-[2-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', None]	272.149793	-0.2347099999999999	both	enamdisc	pluskal_enamine_5008_H10_id
FEUNSMZDCKYFRI-UHFFFAOYSA-N	FEUNSMZDCKYFRI	N#Cc1ccc(N2CCCN(C(=O)c3nn(-c4cccc(C(F)(F)F)c4)cc3)CC2)cc1	N#Cc1ccc(N2CCCN(C(=O)c3nn(-c4cccc(C(F)(F)F)c4)cc3)CC2)cc1	Z1239235927	['Z1239235927', '4-(4-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}-1,4-diazepan-1-yl)benzonitrile', 'Z1239235927', '4-(4-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}-1,4-diazepan-1-yl)benzonitrile', None]	439.161995	3.380530000000002	both	enamdisc	pluskal_enamine_5008_H10_id
ZPEDQWCUBCESHK-UHFFFAOYSA-N	ZPEDQWCUBCESHK	COc1cccc(C2CCCN2c2c3cnn(C)c3nc(C)n2)c1	COc1cccc(C2CCCN2c2c3cnn(C)c3nc(C)n2)c1	Z728987122	['Z728987122', '1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(3-methoxyphenyl)pyrrolidine', 'Z728987122', '1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(3-methoxyphenyl)pyrrolidine', None]	323.17461	1.64096	positive	enamdisc	pluskal_enamine_5008_H10_id
RLCNKDXRRBHOJW-UHFFFAOYSA-N	RLCNKDXRRBHOJW	O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1	O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1	AKOS033384352	['AKOS033384352', 'Z1506177655', '3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}propan-1-one', 'AKOS033384352', '3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}propan-1-one', None]	372.136845	1.82627	both	enamdisc	pluskal_enamine_5008_H10_id
WYPOXKFQFNGLOX-UHFFFAOYSA-N	WYPOXKFQFNGLOX	CCC(C)C(O)C(=O)N1CCCC(Nc2ccccc2)C1	CCC(C)C(O)C(=O)N1CCCC(Nc2ccccc2)C1	AKOS033421139	['AKOS033421139', '2-hydroxy-3-methyl-1-[3-(phenylamino)piperidin-1-yl]pentan-1-one', 'AKOS033421139', '2-hydroxy-3-methyl-1-[3-(phenylamino)piperidin-1-yl]pentan-1-one', None]	290.199428	2.1158900000000003	positive	enamdisc	pluskal_enamine_5008_H11_id
ZWMAVTWOFFFJTA-UHFFFAOYSA-N	ZWMAVTWOFFFJTA	Cc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1	Cc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1	AKOS008563227	"['AKOS008563227' 'Z30958805'
 'N-[(4-methylphenyl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide']"	323.199762	1.9433899999999995	positive	enamdisc	pluskal_enamine_5008_H11_id
CMWZTBHCIIONAE-UHFFFAOYSA-N	CMWZTBHCIIONAE	CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C	CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C	AKOS020228230	['AKOS020228230', 'Z1466324316', '2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide', '2-tert-butyl-N-methyl-N-[(4H-1,2,4-triazol-3-yl)methyl]benzamide', 'AKOS020228230', '2-tert-butyl-N-methyl-N-[(4H-1,2,4-triazol-3-yl)methyl]benzamide', None]	272.163711	2.2102699999999995	both	enamdisc	pluskal_enamine_5008_H11_id
WMHCSQMXWCAMOL-UHFFFAOYSA-N	WMHCSQMXWCAMOL	Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1	Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1	Z1020827034	['Z1020827034', '5-methyl-4-{[2-(1H-1,2,3-triazol-1-yl)phenyl]sulfamoyl}furan-2-carboxylic acid', 'Z1020827034', '5-methyl-4-{[2-(1H-1,2,3-triazol-1-yl)phenyl]sulfamoyl}furan-2-carboxylic acid', None]	348.05284	0.8796699999999997	both	enamdisc	pluskal_enamine_5008_H11_id
QQGIYMMLAXKICR-UHFFFAOYSA-N	QQGIYMMLAXKICR	Cc1c(C(=O)NCc2cnc(-n3ccnc3)cc2)cnn1Cc1ccccc1	Cc1c(C(=O)NCc2cnc(-n3ccnc3)cc2)cnn1Cc1ccccc1	AKOS034310225	['AKOS034310225', 'Z423368564', '1-benzyl-N-[(6-imidazol-1-ylpyridin-3-yl)methyl]-5-methylpyrazole-4-carboxamide', '1-benzyl-N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-4-carboxamide', 'AKOS034310225', '1-benzyl-N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-4-carboxamide', None]	372.169859	2.34167	both	enamdisc	pluskal_enamine_5008_H11_id
AHTHQFXCUWIYAC-UHFFFAOYSA-N	AHTHQFXCUWIYAC	O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F	O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F	AKOS033481330	['AKOS033481330', 'Z1626739467', '3-oxo-3-[2-(thiophen-2-yl)morpholin-4-yl]-N-(2,2,2-trifluoroethyl)propanamide', 'AKOS033481330', '3-oxo-3-[2-(thiophen-2-yl)morpholin-4-yl]-N-(2,2,2-trifluoroethyl)propanamide', None]	336.075548	1.66189	both	enamdisc	pluskal_enamine_5008_H11_id
MFWADHAZSLEZSG-UHFFFAOYSA-N	MFWADHAZSLEZSG	O=C(c1cc2c(cc1)c(=O)[nH]cn2)N1CCC(C(F)F)CC1	O=C(c1cc2c(cc1)c(=O)[nH]cn2)N1CCC(C(F)F)CC1	AKOS034048941	['AKOS034048941', 'Z2838587621', '7-[4-(difluoromethyl)piperidine-1-carbonyl]-3H-quinazolin-4-one', '7-[4-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one', 'AKOS034048941', '7-[4-(difluoromethyl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one', None]	307.113233	2.45716	both	enamdisc	pluskal_enamine_5008_H11_id
PXTGGPLCRJXIGM-UHFFFAOYSA-N	PXTGGPLCRJXIGM	Cc1c(NC(=O)CN(C)C(=O)c2n[nH]c(Cc3ccccc3)c2)ccc(Br)c1	Cc1c(NC(=O)CN(C)C(=O)c2n[nH]c(Cc3ccccc3)c2)ccc(Br)c1	2-[1-(3-benzyl-1H-pyrazol-5-yl)-N-methylformamido]-N-(4-bromo-2-methylphenyl)acetamide	['2-[1-(3-benzyl-1H-pyrazol-5-yl)-N-methylformamido]-N-(4-bromo-2-methylphenyl)acetamide']	440.084788	3.1826700000000008	both	enamdisc	pluskal_enamine_5008_H11_id
IFYZSSMAMFCJBS-UHFFFAOYSA-N	IFYZSSMAMFCJBS	Cc1c(C(=O)N2CCCC2c2nncn2C)cc(Br)cc1	Cc1c(C(=O)N2CCCC2c2nncn2C)cc(Br)cc1	Z1560516839	['Z1560516839', '3-[1-(5-bromo-2-methylbenzoyl)pyrrolidin-2-yl]-4-methyl-4H-1,2,4-triazole', 'Z1560516839', '3-[1-(5-bromo-2-methylbenzoyl)pyrrolidin-2-yl]-4-methyl-4H-1,2,4-triazole', None]	348.058573	2.6991900000000006	positive	enamdisc	pluskal_enamine_5008_H12_id
GRBIPZOKNMZLTR-ZBFHGGJFSA-N	GRBIPZOKNMZLTR	CCc1n[nH]c(C(=O)N2CC(NC(=O)CCc3c[nH]nc3)C(c3cn(C)nc3)C2)c1Cl	CCc1n[nH]c(C(=O)N2C[C@H](NC(=O)CCc3c[nH]nc3)[C@@H](c3cn(C)nc3)C2)c1Cl	rac-N-[(3R,4S)-1-(4-chloro-3-ethyl-1H-pyrazole-5-carbonyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide	['rac-N-[(3R,4S)-1-(4-chloro-3-ethyl-1H-pyrazole-5-carbonyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide']	444.1789	1.22046	both	enamdisc	pluskal_enamine_5008_H12_id
RRLSPNKPLFLDPW-UHFFFAOYSA-N	RRLSPNKPLFLDPW	Cc1c(NC(=O)N2CCC(F)(F)C2)c(=O)n(-c2ccccc2)n1C	Cc1c(NC(=O)N2CCC(F)(F)C2)c(=O)n(-c2ccccc2)n1C	Z1602254584	['Z1602254584', 'N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,3-difluoropyrrolidine-1-carboxamide', 'Z1602254584', 'N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,3-difluoropyrrolidine-1-carboxamide', None]	336.139782	2.6318800000000007	positive	enamdisc	pluskal_enamine_5008_H12_id
TZIAIVOGCUPRQK-UHFFFAOYSA-N	TZIAIVOGCUPRQK	Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F	Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F	AKOS033555969	['AKOS033555969', 'Z1698608474', '5-(difluoromethoxy)-1-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrazole-3-carboxamide', '5-(difluoromethoxy)-1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide', 'AKOS033555969', '5-(difluoromethoxy)-1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide', None]	372.197297	1.269279999999999	positive	enamdisc	pluskal_enamine_5008_H12_id
BVBOWYJIGPUWAB-UHFFFAOYSA-N	BVBOWYJIGPUWAB	COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1	COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1	Z2217662855	['Z2217662855' '6-Methoxy-3-methyl-2-(4-methylpiperazin-1-yl)quinoxaline']	272.163711	0.3724700000000003	positive	enamdisc	pluskal_enamine_5008_H12_id
ROZKEFLMRXBQGA-UHFFFAOYSA-N	ROZKEFLMRXBQGA	CN(C)c1ncc(C(C)(C)CNC(=O)N2CCCC2)cc1	CN(C)c1ncc(C(C)(C)CNC(=O)N2CCCC2)cc1	Z3501654000	['Z3501654000', 'N-{2-[6-(dimethylamino)pyridin-3-yl]-2-methylpropyl}pyrrolidine-1-carboxamide', 'Z3501654000', 'N-{2-[6-(dimethylamino)pyridin-3-yl]-2-methylpropyl}pyrrolidine-1-carboxamide', None]	290.210661	1.7952799999999998	positive	enamdisc	pluskal_enamine_5008_H12_id
YPCVOOPBBCGKES-UHFFFAOYSA-N	YPCVOOPBBCGKES	Cc1c(C(F)(F)F)[nH]nc1C(=O)NC1(CCO)CCOC1	Cc1c(C(F)(F)F)[nH]nc1C(=O)NC1(CCO)CCOC1	Z3051500750	['Z3051500750', 'N-[3-(2-hydroxyethyl)oxolan-3-yl]-4-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide', 'Z3051500750', 'N-[3-(2-hydroxyethyl)oxolan-3-yl]-4-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide', None]	307.114376	0.8440899999999998	both	enamdisc	pluskal_enamine_5008_H12_id
RVLKVMVYMVCHJF-UHFFFAOYSA-N	RVLKVMVYMVCHJF	Cc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c(C)cc1	Cc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c(C)cc1	AKOS032641632	['AKOS032641632', 'F6178-4023', 'Z1579208588', '2,5-dimethyl-N-((1-(pyridin-4-yl)piperidin-4-yl)methyl)benzamide', '2,5-dimethyl-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide', 'AKOS032641632', '2,5-dimethyl-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide', None]	323.199762	2.8001000000000014	both	enamdisc	pluskal_enamine_5008_H12_id
DGXVSGHEDQHYCB-UHFFFAOYSA-N	DGXVSGHEDQHYCB	O=C(NC1CCC(F)(F)CC1)c1c(-n2cncn2)nccc1	O=C(NC1CCC(F)(F)CC1)c1c(-n2cncn2)nccc1	N-(4,4-difluorocyclohexyl)-2-(1H-1,2,4-triazol-1-yl)pyridine-3-carboxamide	['N-(4,4-difluorocyclohexyl)-2-(1H-1,2,4-triazol-1-yl)pyridine-3-carboxamide']	307.124467	1.72528	both	enamdisc	pluskal_enamine_5008_H13_id
MQYKHEZWCSSFCG-UHFFFAOYSA-N	MQYKHEZWCSSFCG	O=C(Nc1n[nH]c(C2CCCC2)c1)c1cnc(OCC(F)F)cc1	O=C(Nc1n[nH]c(C2CCCC2)c1)c1cnc(OCC(F)F)cc1	N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(2,2-difluoroethoxy)pyridine-3-carboxamide	['N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(2,2-difluoroethoxy)pyridine-3-carboxamide']	336.139782	2.40606	both	enamdisc	pluskal_enamine_5008_H13_id
LNYLYEMPFBXXBH-UHFFFAOYSA-N	LNYLYEMPFBXXBH	O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1	O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1	8-bromo-N-[2-(pyrrolidin-1-yl)ethyl]quinoxaline-6-carboxamide	['8-bromo-N-[2-(pyrrolidin-1-yl)ethyl]quinoxaline-6-carboxamide']	348.058573	1.7347699999999997	positive	enamdisc	pluskal_enamine_5008_H13_id
LQDKCAKMTRYRJC-UHFFFAOYSA-N	LQDKCAKMTRYRJC	Cc1ccc(-c2nc(C(=O)NCC(N)C3CC3)cs2)o1	Cc1ccc(-c2nc(C(=O)NCC(N)C3CC3)cs2)o1	N-(2-amino-2-cyclopropylethyl)-2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxamide	['N-(2-amino-2-cyclopropylethyl)-2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxamide']	291.104148	1.6891799999999997	positive	enamdisc	pluskal_enamine_5008_H13_id
QQGXPXAXOBWMPM-UHFFFAOYSA-N	QQGXPXAXOBWMPM	CCCn1nc(C)c(C(=O)NCC(CC)(CC)C(=O)OC)c1C	CCCn1nc(C)c(C(=O)NCC(CC)(CC)C(=O)OC)c1C	Z1499665085	['Z1499665085', 'methyl 2-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)formamido]methyl}-2-ethylbutanoate', 'Z1499665085', 'methyl 2-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)formamido]methyl}-2-ethylbutanoate', None]	323.220892	2.4550100000000006	positive	enamdisc	pluskal_enamine_5008_H13_id
AUNPIUGYAWSGAY-UHFFFAOYSA-N	AUNPIUGYAWSGAY	OCC(CNCC(O)c1cc(Br)c(F)cc1)CC1CCCC1	OCC(CNCC(O)c1cc(Br)c(F)cc1)CC1CCCC1	Z2444981000	['Z2444981000', '3-{[2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]amino}-2-(cyclopentylmethyl)propan-1-ol', 'Z2444981000', '3-{[2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]amino}-2-(cyclopentylmethyl)propan-1-ol', None]	373.105269	3.345290000000002	both	enamdisc	pluskal_enamine_5008_H13_id
QEXHDFMFGOFBLA-UHFFFAOYSA-N	QEXHDFMFGOFBLA	Cc1nc(S(=O)(=O)N2CCCC2CCO)cn1C	Cc1nc(S(=O)(=O)N2CCCC2CCO)cn1C	Z1744941723	['Z1744941723', '2-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-2-yl}ethan-1-ol', 'Z1744941723', '2-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-2-yl}ethan-1-ol', None]	273.114712	0.1013	positive	enamdisc	pluskal_enamine_5008_H13_id
CAFWMLYGGLXJOU-UHFFFAOYSA-N	CAFWMLYGGLXJOU	CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1	CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1	Z2110198453	['Z2110198453', 'N-(1-{4-[(cyclopropylcarbamoyl)amino]phenyl}ethyl)-3-phenyl-octahydropyrano[4,3-b]pyrrole-1-carboxamide', 'Z2110198453', 'N-(1-{4-[(cyclopropylcarbamoyl)amino]phenyl}ethyl)-3-phenyl-octahydropyrano[4,3-b]pyrrole-1-carboxamide', None]	448.247441	3.7555700000000014	both	enamdisc	pluskal_enamine_5008_H13_id
GAZRAIBCFIZVCH-UHFFFAOYSA-N	GAZRAIBCFIZVCH	O=C(Nc1cn(CC2CCCO2)nc1)c1nccnc1	O=C(Nc1cn(CC2CCCO2)nc1)c1nccnc1	AKOS034568517	['AKOS034568517', 'Z748558960', 'N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]pyrazine-2-carboxamide', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}pyrazine-2-carboxamide', 'AKOS034568517', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}pyrazine-2-carboxamide', None]	273.122575	0.6690799999999995	positive	enamdisc	pluskal_enamine_5008_H14_id
YYFAKQACJQHSGE-UHFFFAOYSA-N	YYFAKQACJQHSGE	C[S+]([O-])c1nncn1Cc1nc(N)c2c3c(CCCC3)sc2n1	C[S+]([O-])c1nncn1Cc1nc(N)c2c3c(CCCC3)sc2n1	Z1126763719	['Z1126763719', '2-[(3-Methylsulfinyl-1,2,4-triazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine', '5-[(3-methanesulfinyl-4H-1,2,4-triazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-amine', 'Z1126763719', '5-[(3-methanesulfinyl-4H-1,2,4-triazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-amine', None]	348.082701	0.4483299999999994	both	enamdisc	pluskal_enamine_5008_H14_id
CELBZTOEHSENBZ-UHFFFAOYSA-N	CELBZTOEHSENBZ	CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cc(OC)ccc2)C1	CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cc(OC)ccc2)C1	AKOS034790123	['AKOS034790123', 'N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propanoylpiperidine-2-carboxamide', 'AKOS034790123', 'N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propanoylpiperidine-2-carboxamide', None]	373.200156	0.864780000000001	both	enamdisc	pluskal_enamine_5008_H14_id
WESUSYSVXXSNTP-UHFFFAOYSA-N	WESUSYSVXXSNTP	CCOC(=O)c1c(C)c2c(N(C)CCCN3CCN(C)CC3)nc(CN(C)C)nc2s1	CCOC(=O)c1c(C)c2c(N(C)CCCN3CCN(C)CC3)nc(CN(C)C)nc2s1	Z1172205148	['Z1172205148', 'ethyl 2-[(dimethylamino)methyl]-5-methyl-4-{methyl[3-(4-methylpiperazin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylate', 'Z1172205148', 'ethyl 2-[(dimethylamino)methyl]-5-methyl-4-{methyl[3-(4-methylpiperazin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylate', None]	448.262045	1.338560000000001	positive	enamdisc	pluskal_enamine_5008_H14_id
XSNLMKGHZMQVBK-UHFFFAOYSA-N	XSNLMKGHZMQVBK	CC(=O)N1CCC(NC(=O)N2CCC(C3CCOC3)C2)C(C)C1	CC(=O)N1CCC(NC(=O)N2CCC(C3CCOC3)C2)C(C)C1	Z1503569030	['Z1503569030', 'N-(1-acetyl-3-methylpiperidin-4-yl)-3-(oxolan-3-yl)pyrrolidine-1-carboxamide', 'Z1503569030', 'N-(1-acetyl-3-methylpiperidin-4-yl)-3-(oxolan-3-yl)pyrrolidine-1-carboxamide', None]	323.220892	1.3112999999999997	positive	enamdisc	pluskal_enamine_5008_H14_id
ROTCOERHBAIABB-LERXQTSPSA-N	ROTCOERHBAIABB	CCCOc1ccccc1NC(=O)C1CC(C)C(C(=O)O)O1	CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1	rac-(2R,3R,5R)-3-methyl-5-[(2-propoxyphenyl)carbamoyl]oxolane-2-carboxylic acid	['rac-(2R,3R,5R)-3-methyl-5-[(2-propoxyphenyl)carbamoyl]oxolane-2-carboxylic acid']	307.141973	1.4490799999999997	both	enamdisc	pluskal_enamine_5008_H14_id
DZQPTDOXDWFIBM-UHFFFAOYSA-N	DZQPTDOXDWFIBM	COC1(CNc2c3c(C)noc3nc(C)c2)CCOCC1	COC1(CNc2c3c(C)noc3nc(C)c2)CCOCC1	AKOS034124289	"['AKOS034124289' 'Z3016333074'
 'N-[(4-methoxyoxan-4-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-amine']"	291.158292	1.52869	both	enamdisc	pluskal_enamine_5008_H14_id
MSQXUEDBFLNKRD-UHFFFAOYSA-N	MSQXUEDBFLNKRD	CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F	CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F	AKOS026168636	['AKOS026168636', 'Z1609539703', '1-{2-[2-(2-fluorophenyl)-N-methylacetamido]acetyl}piperidine-3-carboxylic acid', 'AKOS026168636', '1-{2-[2-(2-fluorophenyl)-N-methylacetamido]acetyl}piperidine-3-carboxylic acid', None]	336.148535	1.0950900000000003	both	enamdisc	pluskal_enamine_5008_H14_id
MARIEMLESZJPQR-UHFFFAOYSA-N	MARIEMLESZJPQR	CC(C)Oc1ccc(C(C)NC(=O)c2c[nH]nc2)cc1	CC(C)Oc1ccc(C(C)NC(=O)c2c[nH]nc2)cc1	Z646594400	['Z646594400', 'N-[1-(4-propan-2-yloxyphenyl)ethyl]-1H-pyrazole-4-carboxamide', 'N-{1-[4-(propan-2-yloxy)phenyl]ethyl}-1H-pyrazole-4-carboxamide', 'Z646594400', 'N-{1-[4-(propan-2-yloxy)phenyl]ethyl}-1H-pyrazole-4-carboxamide', None]	273.147727	2.11607	both	enamdisc	pluskal_enamine_5008_H15_id
GHERMTGJJYDWNS-UHFFFAOYSA-N	GHERMTGJJYDWNS	O=C(NCC1(N2CCOCC2)CCCCC1)NC1COc2ccccc2C1	O=C(NCC1(N2CCOCC2)CCCCC1)NC1COc2ccccc2C1	AKOS032350023	['AKOS032350023', 'Z447374066', '1-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', 'AKOS032350023', '1-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', None]	373.236542	1.80728	both	enamdisc	pluskal_enamine_5008_H15_id
BXOABERVPXDPMY-UHFFFAOYSA-N	BXOABERVPXDPMY	O=C(NCC1(N2CCCCC2)CCCCC1)c1nocc1	O=C(NCC1(N2CCCCC2)CCCCC1)c1nocc1	AKOS034723662	['AKOS034723662', 'Z952143836', 'N-[(1-piperidin-1-ylcyclohexyl)methyl]-1,2-oxazole-3-carboxamide', 'N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2-oxazole-3-carboxamide', 'AKOS034723662', 'N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2-oxazole-3-carboxamide', None]	291.194677	2.5384899999999995	positive	enamdisc	pluskal_enamine_5008_H15_id
KOZZFWZSMMJHTE-UHFFFAOYSA-N	KOZZFWZSMMJHTE	Cc1c(C(=O)NC(C(=O)Nc2c[nH]nc2)c2ccccc2)sc(NC(=O)c2ccco2)c1	Cc1c(C(=O)NC(C(=O)Nc2c[nH]nc2)c2ccccc2)sc(NC(=O)c2ccco2)c1	Z1508733488	['Z1508733488', 'N-[4-methyl-5-({phenyl[(1H-pyrazol-4-yl)carbamoyl]methyl}carbamoyl)thiophen-2-yl]furan-2-carboxamide', 'Z1508733488', 'N-[4-methyl-5-({phenyl[(1H-pyrazol-4-yl)carbamoyl]methyl}carbamoyl)thiophen-2-yl]furan-2-carboxamide', None]	449.115775	2.7546600000000003	both	enamdisc	pluskal_enamine_5008_H15_id
VRPKRUCTXGUSRK-UHFFFAOYSA-N	VRPKRUCTXGUSRK	O=C(O)c1ccccc1S(=O)(=O)N1CCN(c2nccnc2)CC1	O=C(O)c1ccccc1S(=O)(=O)N1CCN(c2nccnc2)CC1	Z608727448	['Z608727448', '2-{[4-(pyrazin-2-yl)piperazin-1-yl]sulfonyl}benzoic acid', 'Z608727448', '2-{[4-(pyrazin-2-yl)piperazin-1-yl]sulfonyl}benzoic acid', None]	348.089226	0.1423699999999998	both	enamdisc	pluskal_enamine_5008_H15_id
YQKIZCBBCITZJE-UHFFFAOYSA-N	YQKIZCBBCITZJE	COc1c(CCNC(=O)C2(C)CCCO2)ccc(C(=O)O)c1	COc1c(CCNC(=O)C2(C)CCCO2)ccc(C(=O)O)c1	AKOS026976906	['AKOS026976906', '3-methoxy-4-{2-[(2-methyloxolan-2-yl)formamido]ethyl}benzoic acid', 'AKOS026976906', '3-methoxy-4-{2-[(2-methyloxolan-2-yl)formamido]ethyl}benzoic acid', None]	307.141973	1.0493699999999992	both	enamdisc	pluskal_enamine_5008_H15_id
ACMHOWPLWQGCSA-UHFFFAOYSA-N	ACMHOWPLWQGCSA	O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1	O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1	AKOS027615740	['AKOS027615740', 'Z183353206', '4-benzyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)piperidine-1-carboxamide', 'AKOS027615740', '4-benzyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)piperidine-1-carboxamide', None]	336.150764	1.7830899999999998	both	enamdisc	pluskal_enamine_5008_H15_id
BGODAURKCOGLNX-SECBINFHSA-N	BGODAURKCOGLNX	O=C(O)C1CCCCN1C(=O)c1c(Cl)c2c(nccc2)s1	O=C(O)[C@H]1CCCCN1C(=O)c1c(Cl)c2c(nccc2)s1	Z2898204788	['Z2898204788', '(2R)-1-{3-chlorothieno[2,3-b]pyridine-2-carbonyl}piperidine-2-carboxylic acid', 'Z2898204788', '(2R)-1-{3-chlorothieno[2,3-b]pyridine-2-carbonyl}piperidine-2-carboxylic acid', None]	324.033541	2.5458700000000007	both	enamdisc	pluskal_enamine_5008_H15_id
HPVMGZYQJQXKHC-UHFFFAOYSA-N	HPVMGZYQJQXKHC	CC(C)(CNC(=O)CCn1ccccc1=O)N1CCCC1	CC(C)(CNC(=O)CCn1ccccc1=O)N1CCCC1	N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide	['N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide']	291.194677	2.12889	positive	enamdisc	pluskal_enamine_5008_H16_id
OAIPBBBCCMIKEG-UHFFFAOYSA-N	OAIPBBBCCMIKEG	CC(=O)NCc1ccc(S(=O)(=O)N2CC3(CCCCC3)C2)cc1	CC(=O)NCc1ccc(S(=O)(=O)N2CC3(CCCCC3)C2)cc1	Z1679935218	['Z1679935218', 'N-[(4-{2-azaspiro[3.5]nonane-2-sulfonyl}phenyl)methyl]acetamide', 'Z1679935218', 'N-[(4-{2-azaspiro[3.5]nonane-2-sulfonyl}phenyl)methyl]acetamide', None]	336.150764	2.11478	both	enamdisc	pluskal_enamine_5008_H16_id
FNNLHNBORLZPFA-UHFFFAOYSA-N	FNNLHNBORLZPFA	Cc1cc(OCC(=O)N2CCOC3CCCCC32)c(F)cc1	Cc1cc(OCC(=O)N2CCOC3CCCCC32)c(F)cc1	AKOS033197387	['AKOS033197387', 'Z1255669390', '2-(2-fluoro-5-methylphenoxy)-1-(octahydro-2H-1,4-benzoxazin-4-yl)ethan-1-one', 'AKOS033197387', '2-(2-fluoro-5-methylphenoxy)-1-(octahydro-2H-1,4-benzoxazin-4-yl)ethan-1-one', None]	307.158372	2.1658	positive	enamdisc	pluskal_enamine_5008_H16_id
JYNFDBPVCHPBQO-UHFFFAOYSA-N	JYNFDBPVCHPBQO	Nc1cn(Cc2ccc(C(=O)NC3CC3)cc2)nc1C(F)(F)F	Nc1cn(Cc2ccc(C(=O)NC3CC3)cc2)nc1C(F)(F)F	AKOS034084127	['AKOS034084127', 'Z2936907543', '4-[[4-amino-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-cyclopropylbenzamide', '4-{[4-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-cyclopropylbenzamide', 'AKOS034084127', '4-{[4-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-cyclopropylbenzamide', None]	324.119796	1.87986	both	enamdisc	pluskal_enamine_5008_H16_id
ACGWJBZGTSSLID-UHFFFAOYSA-N	ACGWJBZGTSSLID	O=C(NCc1ccc(OC2CCCC2)cc1)N1CCC(N2CCOCC2)C1	O=C(NCc1ccc(OC2CCCC2)cc1)N1CCC(N2CCOCC2)C1	AKOS033217830	['AKOS033217830', 'Z1269043667', 'N-{[4-(cyclopentyloxy)phenyl]methyl}-3-(morpholin-4-yl)pyrrolidine-1-carboxamide', 'AKOS033217830', 'N-{[4-(cyclopentyloxy)phenyl]methyl}-3-(morpholin-4-yl)pyrrolidine-1-carboxamide', None]	373.236542	2.10698	positive	enamdisc	pluskal_enamine_5008_H16_id
NKCQNEAOHHLTSX-UHFFFAOYSA-N	NKCQNEAOHHLTSX	N#Cc1cc(S(=O)(=O)NC(=O)Cc2nn(CC(F)(F)F)cc2)cc(Br)c1	N#Cc1cc(S(=O)(=O)NC(=O)Cc2nn(CC(F)(F)F)cc2)cc(Br)c1	Z4884575258	['Z4884575258', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]acetamide', 'Z4884575258', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]acetamide', None]	449.960908	1.90975	negative	enamdisc	pluskal_enamine_5008_H16_id
CKPAZFDBPANBDS-UHFFFAOYSA-N	CKPAZFDBPANBDS	O=C(CN=S(=O)(c1ccccc1)C(F)(F)F)N1CCCCCC1	O=C(CN=S(=O)(c1ccccc1)C(F)(F)F)N1CCCCCC1	Z2614008189	['Z2614008189', '1-(azepan-1-yl)-2-{[oxo(phenyl)(trifluoromethyl)-lambda6-sulfanylidene]amino}ethan-1-one', 'Z2614008189', '1-(azepan-1-yl)-2-{[oxo(phenyl)(trifluoromethyl)-lambda6-sulfanylidene]amino}ethan-1-one', None]	348.111934	3.327890000000002	positive	enamdisc	pluskal_enamine_5008_H16_id
YBDHSKVCGTZRNC-UHFFFAOYSA-N	YBDHSKVCGTZRNC	O=C(CC1CCCO1)NCCc1c[nH]c2c1cccn2	O=C(CC1CCCO1)NCCc1c[nH]c2c1cccn2	Z1499329130	['Z1499329130', '2-(oxolan-2-yl)-N-(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethyl)acetamide', 'Z1499329130', '2-(oxolan-2-yl)-N-(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethyl)acetamide', None]	273.147727	1.3075699999999997	positive	enamdisc	pluskal_enamine_5008_H16_id
KFLQAOLOAIRKJO-UHFFFAOYSA-N	KFLQAOLOAIRKJO	CN(C)C(=O)CCNC(=O)N1CCCC1c1cc(F)ccc1	CN(C)C(=O)CCNC(=O)N1CCCC1c1cc(F)ccc1	AKOS034568156	['AKOS034568156', 'Z747912628', 'N-[3-(dimethylamino)-3-oxopropyl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide', '3-{[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino}-N,N-dimethylpropanamide', 'AKOS034568156', '3-{[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino}-N,N-dimethylpropanamide', None]	307.169605	2.09579	positive	enamdisc	pluskal_enamine_5008_H17_id
SMEVTFMWIQWVEM-UHFFFAOYSA-N	SMEVTFMWIQWVEM	O=C(Nc1cc(Cl)ccc1)NC1(c2n[nH]nn2)CCC1	O=C(Nc1cc(Cl)ccc1)NC1(c2n[nH]nn2)CCC1	Z1210573577	['Z1210573577', '1-(3-chlorophenyl)-3-[1-(1H-1,2,3,4-tetrazol-5-yl)cyclobutyl]urea', 'Z1210573577', '1-(3-chlorophenyl)-3-[1-(1H-1,2,3,4-tetrazol-5-yl)cyclobutyl]urea', None]	292.083937	1.6186799999999997	both	enamdisc	pluskal_enamine_5008_H17_id
CPCGRPSMSRGAHB-UHFFFAOYSA-N	CPCGRPSMSRGAHB	Cc1c(C)oc(-c2cc(NC(=O)c3n[nH]c(-c4ccco4)c3)ccc2)n1	Cc1c(C)oc(-c2cc(NC(=O)c3n[nH]c(-c4ccco4)c3)ccc2)n1	Z806498774	"['Z806498774'
 'N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide']"	348.12224	2.8890600000000006	both	enamdisc	pluskal_enamine_5008_H17_id
NZXWQUCROIVURB-LLVKDONJSA-N	NZXWQUCROIVURB	CC(c1ccccc1)N(CC(N)=O)Cc1cn(C)nn1	C[C@H](c1ccccc1)N(CC(N)=O)Cc1cn(C)nn1	2-{[(1-methyl-1H-1,2,3-triazol-4-yl)methyl][(1R)-1-phenylethyl]amino}acetamide	['2-{[(1-methyl-1H-1,2,3-triazol-4-yl)methyl][(1R)-1-phenylethyl]amino}acetamide']	273.15896	0.75418	positive	enamdisc	pluskal_enamine_5008_H17_id
GEUFUIRVEMSHET-IBGZPJMESA-N	GEUFUIRVEMSHET	O=C(CN1CCN(C(=O)C(O)Cc2ccccc2)CC1)N1CCCCCC1	O=C(CN1CCN(C(=O)[C@@H](O)Cc2ccccc2)CC1)N1CCCCCC1	AKOS034803714	['AKOS034803714', '(2S)-1-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl}-2-hydroxy-3-phenylpropan-1-one', 'AKOS034803714', '(2S)-1-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl}-2-hydroxy-3-phenylpropan-1-one', None]	373.236542	1.0820900000000004	positive	enamdisc	pluskal_enamine_5008_H17_id
FZABGZJVYJDASB-UHFFFAOYSA-N	FZABGZJVYJDASB	COc1cc(C(=O)NCc2cnc(-n3ccnc3)cc2)c(O)cc1	COc1cc(C(=O)NCc2cnc(-n3ccnc3)cc2)c(O)cc1	AKOS034235482	['AKOS034235482', 'Z363641272', '2-hydroxy-N-[(6-imidazol-1-ylpyridin-3-yl)methyl]-5-methoxybenzamide', '2-hydroxy-N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methoxybenzamide', 'AKOS034235482', '2-hydroxy-N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methoxybenzamide', None]	324.12224	0.6872499999999995	both	enamdisc	pluskal_enamine_5008_H17_id
VCMJNYYZTVVZNW-GOEBONIOSA-N	VCMJNYYZTVVZNW	CC(C)c1ccccc1CNC(=O)N1CC2CCS(=O)(=O)C2C1	CC(C)c1ccccc1CNC(=O)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1	Z2099749036	['Z2099749036', '(3aS,6aS)-1,1-dioxo-N-{[2-(propan-2-yl)phenyl]methyl}-hexahydro-2H-1lambda6-thieno[2,3-c]pyrrole-5-carboxamide', 'Z2099749036', '(3aS,6aS)-1,1-dioxo-N-{[2-(propan-2-yl)phenyl]methyl}-hexahydro-2H-1lambda6-thieno[2,3-c]pyrrole-5-carboxamide', None]	336.150764	2.0290800000000004	both	enamdisc	pluskal_enamine_5008_H17_id
FYUIBRUFGQEQOI-UHFFFAOYSA-N	FYUIBRUFGQEQOI	O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1	O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1	Z437055054	['Z437055054', '1-[2-(4-fluorophenyl)acetyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]piperidine-3-carboxamide', 'Z437055054', '1-[2-(4-fluorophenyl)acetyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]piperidine-3-carboxamide', None]	451.22712	2.9772800000000004	both	enamdisc	pluskal_enamine_5008_H17_id
WBINPFJONNODEX-IAGOWNOFSA-N	WBINPFJONNODEX	CC1CCN(C(=O)N2CC(CNC(=O)C3CC3)C(c3cncn3C)C2)CC1	CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1	Z3061510601	['Z3061510601', 'N-{[(3R,4S)-4-(1-methyl-1H-imidazol-5-yl)-1-(4-methylpiperidine-1-carbonyl)pyrrolidin-3-yl]methyl}cyclopropanecarboxamide', 'Z3061510601', 'N-{[(3R,4S)-4-(1-methyl-1H-imidazol-5-yl)-1-(4-methylpiperidine-1-carbonyl)pyrrolidin-3-yl]methyl}cyclopropanecarboxamide', None]	373.247775	1.758889999999999	both	enamdisc	pluskal_enamine_5008_H18_id
YMPHOPXPIDGOCD-UHFFFAOYSA-N	YMPHOPXPIDGOCD	O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1	O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1	AKOS033368772	['AKOS033368772', 'N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-oxopiperidine-4-carboxamide', 'AKOS033368772', 'N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-oxopiperidine-4-carboxamide', None]	274.131742	0.1776800000000001	both	enamdisc	pluskal_enamine_5008_H18_id
CNVNPRIEKISNOE-UHFFFAOYSA-N	CNVNPRIEKISNOE	Cn1ccc(C(=O)N2CCCCC2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1=O	Cn1ccc(C(=O)N2CCCCC2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1=O	Z1013939876	['Z1013939876', 'N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0,3,7]trideca-1(9),2,5,7-tetraen-5-yl}-1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-2-carboxamide', 'Z1013939876', 'N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0,3,7]trideca-1(9),2,5,7-tetraen-5-yl}-1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-2-carboxamide', None]	454.131091	1.51093	both	enamdisc	pluskal_enamine_5008_H18_id
JAUNAXUNEIDRLV-UHFFFAOYSA-N	JAUNAXUNEIDRLV	O=C(Nc1nn(Cc2ccccc2)cc1)c1noc2c1CCCCC2	O=C(Nc1nn(Cc2ccccc2)cc1)c1noc2c1CCCCC2	AKOS033582670	['AKOS033582670', 'Z1764415822', 'N-(1-benzylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide', 'N-(1-benzyl-1H-pyrazol-3-yl)-4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxamide', 'AKOS033582670', 'N-(1-benzyl-1H-pyrazol-3-yl)-4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxamide', None]	336.158626	2.8411500000000007	positive	enamdisc	pluskal_enamine_5008_H18_id
YMOYJZBDSXASPI-UHFFFAOYSA-N	YMOYJZBDSXASPI	CC(C)CCN(C)C(=O)c1nc(S(N)(=O)=O)c2ccccn12	CC(C)CCN(C)C(=O)c1nc(S(N)(=O)=O)c2ccccn12	AKOS034046441	"['AKOS034046441' 'Z2832186979'
 'N-methyl-N-(3-methylbutyl)-1-sulfamoylimidazo[1,5-a]pyridine-3-carboxamide']"	324.125612	0.7228700000000002	positive	enamdisc	pluskal_enamine_5008_H18_id
DRRTVGOPBOBYBB-DGCLKSJQSA-N	DRRTVGOPBOBYBB	Cn1cnc(S(=O)(=O)NC2Cc3ccccc3C2N)c1	Cn1cnc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1	Z2932003118	['Z2932003118', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-1H-imidazole-4-sulfonamide', 'Z2932003118', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-1H-imidazole-4-sulfonamide', None]	292.099397	0.10567	both	enamdisc	pluskal_enamine_5008_H18_id
HIFYDVZZFPVTPS-UHFFFAOYSA-N	HIFYDVZZFPVTPS	O=C(O)c1cc(S(=O)(=O)NC2COc3ccccc32)c[nH]1	O=C(O)c1cc(S(=O)(=O)NC2COc3ccccc32)c[nH]1	AKOS013545579	['AKOS013545579', 'Z1209447987', '4-(2,3-dihydro-1-benzofuran-3-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid', '4-[(2,3-dihydro-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid', 'AKOS013545579', '4-[(2,3-dihydro-1-benzofuran-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid', None]	308.046692	0.4450599999999994	negative	enamdisc	pluskal_enamine_5008_H18_id
MFZQBKCGNQWQRU-UHFFFAOYSA-N	MFZQBKCGNQWQRU	Cc1c(-c2ncco2)cc(NC(=O)c2cc3c(cc2)[nH]c(=O)n3C)cc1	Cc1c(-c2ncco2)cc(NC(=O)c2cc3c(cc2)[nH]c(=O)n3C)cc1	AKOS033381772	['AKOS033381772', 'Z1499018470', '3-methyl-N-[4-methyl-3-(1,3-oxazol-2-yl)phenyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'AKOS033381772', '3-methyl-N-[4-methyl-3-(1,3-oxazol-2-yl)phenyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	348.12224	2.683740000000001	both	enamdisc	pluskal_enamine_5008_H18_id
KKWUAKKPCILTEU-UHFFFAOYSA-N	KKWUAKKPCILTEU	Cc1c(CC(=O)N2CCC(S(C)(=O)=O)C2)nnn1-c1ccccc1	Cc1c(CC(=O)N2CCC(S(C)(=O)=O)C2)nnn1-c1ccccc1	Z2004642022	['Z2004642022', '2-(5-Methyl-1-phenyltriazol-4-yl)-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone', '1-(3-methanesulfonylpyrrolidin-1-yl)-2-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-one', 'Z2004642022', '1-(3-methanesulfonylpyrrolidin-1-yl)-2-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-one', None]	348.125611	0.4642900000000003	positive	enamdisc	pluskal_enamine_5008_H19_id
ZZQNUTZOCVMNJG-UHFFFAOYSA-N	ZZQNUTZOCVMNJG	Cc1cc(C(=O)NC(C(=O)O)c2c(F)ccc(F)c2)c(C)[nH]1	Cc1cc(C(=O)NC(C(=O)O)c2c(F)ccc(F)c2)c(C)[nH]1	Z1603350835	['Z1603350835', '2-(2,5-difluorophenyl)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)formamido]acetic acid', 'Z1603350835', '2-(2,5-difluorophenyl)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)formamido]acetic acid', None]	308.097249	2.2466	positive	enamdisc	pluskal_enamine_5008_H19_id
DIKAUNLYWSLNCG-UHFFFAOYSA-N	DIKAUNLYWSLNCG	CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O	CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O	Z3041554415	['Z3041554415', '8-benzoyl-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one', 'Z3041554415', '8-benzoyl-2-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one', None]	274.131742	1.09909	positive	enamdisc	pluskal_enamine_5008_H19_id
ZQNDILDGRSVBEV-UHFFFAOYSA-N	ZQNDILDGRSVBEV	CCOc1cccc(NC(=O)c2c(C)nc3c(c2)cnn3CC)c1	CCOc1cccc(NC(=O)c2c(C)nc3c(c2)cnn3CC)c1	AKOS033720006	['AKOS033720006', 'Z1994045627', 'N-(3-ethoxyphenyl)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxamide', 'N-(3-ethoxyphenyl)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'AKOS033720006', 'N-(3-ethoxyphenyl)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	324.158626	2.02976	both	enamdisc	pluskal_enamine_5008_H19_id
DGEKKGKPBXQYOM-UHFFFAOYSA-N	DGEKKGKPBXQYOM	Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1	Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1	AKOS033385457	['AKOS033385457', 'Z1508700283', '3,5-dimethyl-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', 'AKOS033385457', '3,5-dimethyl-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', None]	292.132411	2.41608	both	enamdisc	pluskal_enamine_5008_H19_id
NHJSUPIUSBIAHQ-UHFFFAOYSA-N	NHJSUPIUSBIAHQ	CN1CCCC1C1CCCN1C(=O)CC(O)c1ccc(Cl)cc1	CN1CCCC1C1CCCN1C(=O)CC(O)c1ccc(Cl)cc1	AKOS033442829	"['AKOS033442829', 'Z1581273318', ""3-(4-chlorophenyl)-3-hydroxy-1-{1'-methyl-[2,2'-bipyrrolidin]-1-yl}propan-1-one"", 'AKOS033442829', ""3-(4-chlorophenyl)-3-hydroxy-1-{1'-methyl-[2,2'-bipyrrolidin]-1-yl}propan-1-one"", None]"	336.160456	2.793990000000001	positive	enamdisc	pluskal_enamine_5008_H19_id
VVTNYKUVFWZGNF-UHFFFAOYSA-N	VVTNYKUVFWZGNF	CCn1c(=O)[nH]c2c(ccc(C(=O)N3CCC(C(=O)Nc4cc5c(cc4)OCO5)CC3)c2)c1=O	CCn1c(=O)[nH]c2c(ccc(C(=O)N3CCC(C(=O)Nc4cc5c(cc4)OCO5)CC3)c2)c1=O	AKOS007121053	['AKOS007121053', 'N-(1,3-dioxaindan-5-yl)-1-(3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carbonyl)piperidine-4-carboxamide', 'AKOS007121053', 'N-(1,3-dioxaindan-5-yl)-1-(3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carbonyl)piperidine-4-carboxamide', None]	464.169584	1.94052	both	enamdisc	pluskal_enamine_5008_H19_id
MWFLZKNIXFUICO-UHFFFAOYSA-N	MWFLZKNIXFUICO	CC(C)c1cc(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c(Cl)cc1	CC(C)c1cc(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c(Cl)cc1	AKOS033755172	['AKOS033755172', 'Z2066027482', '2-[4-[(2-Chloro-5-propan-2-ylphenyl)sulfonylamino]piperidin-1-yl]acetic acid', '2-{4-[2-chloro-5-(propan-2-yl)benzenesulfonamido]piperidin-1-yl}acetic acid', 'AKOS033755172', '2-{4-[2-chloro-5-(propan-2-yl)benzenesulfonamido]piperidin-1-yl}acetic acid', None]	374.106706	2.12798	both	enamdisc	pluskal_enamine_5008_H19_id
IJKAUXRHCDUVJY-UHFFFAOYSA-N	IJKAUXRHCDUVJY	Cc1cc(C)c(CNc2nc(C(C)(C)C)ns2)c(=O)[nH]1	Cc1cc(C)c(CNc2nc(C(C)(C)C)ns2)c(=O)[nH]1	Z1743401538	['Z1743401538', '3-{[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl}-4,6-dimethyl-1,2-dihydropyridin-2-one', 'Z1743401538', '3-{[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl}-4,6-dimethyl-1,2-dihydropyridin-2-one', None]	292.135782	3.053280000000001	both	enamdisc	pluskal_enamine_5008_H20_id
FKARHEGQKFHSQH-UHFFFAOYSA-N	FKARHEGQKFHSQH	NCC1CN(C(=O)NCc2noc3c2cc(F)cc3)CCO1	NCC1CN(C(=O)NCc2noc3c2cc(F)cc3)CCO1	Z2873977548	['Z2873977548', '2-(aminomethyl)-N-[(5-fluoro-1,2-benzoxazol-3-yl)methyl]morpholine-4-carboxamide', 'Z2873977548', '2-(aminomethyl)-N-[(5-fluoro-1,2-benzoxazol-3-yl)methyl]morpholine-4-carboxamide', None]	308.128469	0.3528700000000002	both	enamdisc	pluskal_enamine_5008_H20_id
BTTPMFMKWYWTNG-UHFFFAOYSA-N	BTTPMFMKWYWTNG	Cc1noc(C2CCN(C(=O)CN(C)C(=O)c3cccs3)CC2)n1	Cc1noc(C2CCN(C(=O)CN(C)C(=O)c3cccs3)CC2)n1	AKOS034594004	['AKOS034594004', 'Z804674100', 'N-methyl-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl]thiophene-2-carboxamide', 'N-methyl-N-{2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}thiophene-2-carboxamide', 'AKOS034594004', 'N-methyl-N-{2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}thiophene-2-carboxamide', None]	348.125612	1.75359	positive	enamdisc	pluskal_enamine_5008_H20_id
OFNVLESMSAEALU-UHFFFAOYSA-N	OFNVLESMSAEALU	O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1	O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1	Z1151473764	['Z1151473764', 'N-(4-{[(4-bromophenyl)formamido]methyl}phenyl)-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide', 'Z1151473764', 'N-(4-{[(4-bromophenyl)formamido]methyl}phenyl)-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide', None]	465.068804	4.0541300000000025	both	enamdisc	pluskal_enamine_5008_H20_id
FCQPKXCGDSQNSF-UHFFFAOYSA-N	FCQPKXCGDSQNSF	CC(C)(NC(N)=O)c1cn(CCc2cnccc2)nn1	CC(C)(NC(N)=O)c1cn(CCc2cnccc2)nn1	Z2846159286	['Z2846159286', '(2-{1-[2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}propan-2-yl)urea', 'Z2846159286', '(2-{1-[2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}propan-2-yl)urea', None]	274.154209	0.7097799999999992	both	enamdisc	pluskal_enamine_5008_H20_id
YVOFDLMAAYRPCQ-SCLBCKFNSA-N	YVOFDLMAAYRPCQ	CCOc1ncnc(NCC2CC(=O)N(CCOC)C2c2cn(C)nc2)c1	CCOc1ncnc(NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cn(C)nc2)c1	Z1754408459	['Z1754408459', '(4S,5R)-4-{[(6-ethoxypyrimidin-4-yl)amino]methyl}-1-(2-methoxyethyl)-5-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one', 'Z1754408459', '(4S,5R)-4-{[(6-ethoxypyrimidin-4-yl)amino]methyl}-1-(2-methoxyethyl)-5-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one', None]	374.206639	0.3591700000000009	both	enamdisc	pluskal_enamine_5008_H20_id
QEPKCSDXHUNJJQ-UHFFFAOYSA-N	QEPKCSDXHUNJJQ	Cc1noc(CNS(=O)(=O)c2ccc(Br)s2)n1	Cc1noc(CNS(=O)(=O)c2ccc(Br)s2)n1	1235082-85-5	"['1235082-85-5'
 '5-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-sulfonamide'
 '5-bromo-N-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)thiophene-2-sulfonamide'
 'AKOS010651535' 'VU0527161-1' 'F5871-4876']"	336.919045	1.4630900000000002	negative	enamdisc	pluskal_enamine_5008_H20_id
PGQDGYQPYWOFKL-UHFFFAOYSA-N	PGQDGYQPYWOFKL	COc1c(C)ccc(C(=O)N2CCC(Cc3cnccc3)CC2)c1	COc1c(C)ccc(C(=O)N2CCC(Cc3cnccc3)CC2)c1	AKOS033439734	['AKOS033439734', 'Z1576321568', '3-{[1-(3-methoxy-4-methylbenzoyl)piperidin-4-yl]methyl}pyridine', 'AKOS033439734', '3-{[1-(3-methoxy-4-methylbenzoyl)piperidin-4-yl]methyl}pyridine', None]	324.183778	2.8669800000000016	positive	enamdisc	pluskal_enamine_5008_H20_id
UKMBFRWQEFYVEP-UHFFFAOYSA-N	UKMBFRWQEFYVEP	Cc1c(NC(=O)N2CCC(CCc3ccccc3)CC2)ccnn1	Cc1c(NC(=O)N2CCC(CCc3ccccc3)CC2)ccnn1	AKOS033574032	"['AKOS033574032' 'Z1738286825'
 'N-(3-methylpyridazin-4-yl)-4-(2-phenylethyl)piperidine-1-carboxamide']"	324.195011	3.1716900000000017	both	enamdisc	pluskal_enamine_5008_H21_id
FKCYETBVYDPSNL-UHFFFAOYSA-N	FKCYETBVYDPSNL	CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O	CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O	AKOS034079395	['AKOS034079395', 'Z2917339540', '1-[(1-Tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-3-(cyclobutylmethyl)urea', '1-[(1-tert-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-(cyclobutylmethyl)urea', 'AKOS034079395', '1-[(1-tert-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-(cyclobutylmethyl)urea', None]	308.184841	2.6359700000000004	both	enamdisc	pluskal_enamine_5008_H21_id
YDWHHQAVLMYWGS-UHFFFAOYSA-N	YDWHHQAVLMYWGS	Cn1c(=O)[nH]c(=O)c2c1ncc(C(=O)NCCOc1c(Cl)cccn1)c2	Cn1c(=O)[nH]c(=O)c2c1ncc(C(=O)NCCOc1c(Cl)cccn1)c2	Z1421264507	['Z1421264507', 'N-{2-[(3-chloropyridin-2-yl)oxy]ethyl}-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxamide', 'Z1421264507', 'N-{2-[(3-chloropyridin-2-yl)oxy]ethyl}-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxamide', None]	375.073432	1.33324	both	enamdisc	pluskal_enamine_5008_H21_id
XQJYZVAEGGUODS-UHFFFAOYSA-N	XQJYZVAEGGUODS	NC(=O)C1CCCN(c2ccc(C(=O)Nc3cnc(N4CCN(C(=O)C5CC5)CC4)cc3)cc2)C1	NC(=O)C1CCCN(c2ccc(C(=O)Nc3cnc(N4CCN(C(=O)C5CC5)CC4)cc3)cc2)C1	Z983315390	['Z983315390', '1-(4-{[6-(4-cyclopropanecarbonylpiperazin-1-yl)pyridin-3-yl]carbamoyl}phenyl)piperidine-3-carboxamide', 'Z983315390', '1-(4-{[6-(4-cyclopropanecarbonylpiperazin-1-yl)pyridin-3-yl]carbamoyl}phenyl)piperidine-3-carboxamide', None]	476.253589	0.8976600000000015	both	enamdisc	pluskal_enamine_5008_H21_id
ZMFTVSHNYGZDBR-UHFFFAOYSA-N	ZMFTVSHNYGZDBR	Cc1c(Cn2cc(C3CCCNC3)nn2)ccc(F)c1	Cc1c(Cn2cc(C3CCCNC3)nn2)ccc(F)c1	Z2467445106	['Z2467445106', '3-[1-[(4-Fluoro-2-methylphenyl)methyl]triazol-4-yl]piperidine', '3-{1-[(4-fluoro-2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}piperidine', 'Z2467445106', '3-{1-[(4-fluoro-2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}piperidine', None]	274.159375	2.07679	positive	enamdisc	pluskal_enamine_5008_H21_id
CYUJUQCYQMDJFW-UHFFFAOYSA-N	CYUJUQCYQMDJFW	CCC1(C(=O)N2CCC(c3noc(C(=O)O)c3)CC2)CC1	CCC1(C(=O)N2CCC(c3noc(C(=O)O)c3)CC2)CC1	Z3173374708	['Z3173374708', '3-[1-(1-ethylcyclopropanecarbonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid', 'Z3173374708', '3-[1-(1-ethylcyclopropanecarbonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid', None]	292.142307	2.15958	both	enamdisc	pluskal_enamine_5008_H21_id
AQYTWPZHDWVIDN-UHFFFAOYSA-N	AQYTWPZHDWVIDN	O=C(O)c1cccc2c1N(S(=O)(=O)c1ccccc1Cl)CC2	O=C(O)c1cccc2c1N(S(=O)(=O)c1ccccc1Cl)CC2	Z2010419481	['Z2010419481', '1-(2-chlorobenzenesulfonyl)-2,3-dihydro-1H-indole-7-carboxylic acid', 'Z2010419481', '1-(2-chlorobenzenesulfonyl)-2,3-dihydro-1H-indole-7-carboxylic acid', None]	337.017557	2.19156	both	enamdisc	pluskal_enamine_5008_H21_id
STKSXGRNGHNBMG-UHFFFAOYSA-N	STKSXGRNGHNBMG	O=C(c1ccc(-n2cncn2)cc1)N1CC=C(c2ccc(F)cc2)CC1	O=C(c1ccc(-n2cncn2)cc1)N1CC=C(c2ccc(F)cc2)CC1	Z147078934	['Z147078934', '4-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazol-1-yl)benzoyl]-1,2,3,6-tetrahydropyridine', 'Z147078934', '4-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazol-1-yl)benzoyl]-1,2,3,6-tetrahydropyridine', None]	348.138639	3.0364700000000013	positive	enamdisc	pluskal_enamine_5008_H21_id
JOSJHPJQGZIICN-UHFFFAOYSA-N	JOSJHPJQGZIICN	CC1(C)CC(NC(=O)Nc2cnc(C(N)=O)cc2)CCO1	CC1(C)CC(NC(=O)Nc2cnc(C(N)=O)cc2)CCO1	Z1554869677	['Z1554869677', '5-{[(2,2-dimethyloxan-4-yl)carbamoyl]amino}pyridine-2-carboxamide', 'Z1554869677', '5-{[(2,2-dimethyloxan-4-yl)carbamoyl]amino}pyridine-2-carboxamide', None]	292.15354	0.8242799999999997	both	enamdisc	pluskal_enamine_5008_H22_id
IDSXUYRFGIHTBE-UHFFFAOYSA-N	IDSXUYRFGIHTBE	Nc1c2CN(CC(=O)NCC3CCC3)CCc2ncc1	Nc1c2CN(CC(=O)NCC3CCC3)CCc2ncc1	Z2951970897	['Z2951970897', '2-(4-amino-5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)-N-(cyclobutylmethyl)acetamide', 'Z2951970897', '2-(4-amino-5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)-N-(cyclobutylmethyl)acetamide', None]	274.179361	0.4481699999999999	positive	enamdisc	pluskal_enamine_5008_H22_id
BGFUNMISEOPTKI-UHFFFAOYSA-N	BGFUNMISEOPTKI	COCC1CN(C(=O)NCC2(C3CCC3)CCC2)CC(C)(C)O1	COCC1CN(C(=O)NCC2(C3CCC3)CCC2)CC(C)(C)O1	AKOS032047302	"['AKOS032047302', 'Z2295034433', ""N-({[1,1'-bi(cyclobutane)]-1-yl}methyl)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carboxamide"", 'AKOS032047302', ""N-({[1,1'-bi(cyclobutane)]-1-yl}methyl)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carboxamide"", None]"	324.241293	2.792200000000001	positive	enamdisc	pluskal_enamine_5008_H22_id
SLMGJPCZRRWSQK-UHFFFAOYSA-N	SLMGJPCZRRWSQK	CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1	CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1	Z1124003060	['Z1124003060', '2-fluoro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzamide', 'Z1124003060', '2-fluoro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzamide', None]	479.131505	2.6886300000000007	both	enamdisc	pluskal_enamine_5008_H22_id
AMISHZJLRWREPR-UHFFFAOYSA-N	AMISHZJLRWREPR	O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cccc2c1CCC2	O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cccc2c1CCC2	AKOS034607382	['AKOS034607382', 'Z819073530', 'N-({4-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-2,3-dihydro-1H-indene-4-carboxamide', 'AKOS034607382', 'N-({4-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-2,3-dihydro-1H-indene-4-carboxamide', None]	348.183778	2.954150000000001	positive	enamdisc	pluskal_enamine_5008_H22_id
ZFEHFFDQUBFPGK-UHFFFAOYSA-N	ZFEHFFDQUBFPGK	CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1	CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1	Z1850052694	['Z1850052694', 'N-(5-tert-butyl-1,3-thiazol-2-yl)-5-(acetamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', 'Z1850052694', 'N-(5-tert-butyl-1,3-thiazol-2-yl)-5-(acetamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', None]	375.172896	2.0431599999999994	both	enamdisc	pluskal_enamine_5008_H22_id
ZORNUFHRWJHOJX-UHFFFAOYSA-N	ZORNUFHRWJHOJX	CS(=O)(=O)c1c(-c2noc(C3(C#N)CCCCC3)n2)ccs1	CS(=O)(=O)c1c(-c2noc(C3(C#N)CCCCC3)n2)ccs1	Z3071638860	['Z3071638860', '1-[3-(2-methanesulfonylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carbonitrile', 'Z3071638860', '1-[3-(2-methanesulfonylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carbonitrile', None]	337.055483	2.384340000000001	positive	enamdisc	pluskal_enamine_5008_H22_id
KVNJGXLDAHQOJS-UHFFFAOYSA-N	KVNJGXLDAHQOJS	COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1	COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1	AKOS033444262	['AKOS033444262', 'Z1583254262', 'N-(4-methoxyphenyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide', 'AKOS033444262', 'N-(4-methoxyphenyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide', None]	309.111341	1.99706	positive	enamdisc	pluskal_enamine_5008_H22_id
WOTRCRPDNYGYCT-UHFFFAOYSA-N	WOTRCRPDNYGYCT	COC(=O)c1c(NC(=O)c2cc3c(C=CCC3)cc2)cn[nH]1	COC(=O)c1c(NC(=O)c2cc3c(C=CCC3)cc2)cn[nH]1	Z2074226063	['Z2074226063', 'methyl 4-(7,8-dihydronaphthalene-2-amido)-1H-pyrazole-3-carboxylate', 'Z2074226063', 'methyl 4-(7,8-dihydronaphthalene-2-amido)-1H-pyrazole-3-carboxylate', None]	297.111341	1.80855	both	enamdisc	pluskal_enamine_5008_I3_id
NAIMXACQQXGDRM-UHFFFAOYSA-N	NAIMXACQQXGDRM	Cc1nn(C2CCS(=O)(=O)C2)c2c1cc(-c1ccncc1)cn2	Cc1nn(C2CCS(=O)(=O)C2)c2c1cc(-c1ccncc1)cn2	Z2687608479	['Z2687608479', '3-[3-methyl-5-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-1lambda6-thiolane-1,1-dione', 'Z2687608479', '3-[3-methyl-5-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-1lambda6-thiolane-1,1-dione', None]	328.099397	1.2981700000000005	positive	enamdisc	pluskal_enamine_5008_I3_id
FLEYPVYTJKHSRC-UHFFFAOYSA-N	FLEYPVYTJKHSRC	Cc1c(CC(=O)N2CCCC(Cn3ccnn3)C2)c(C)c2c(C)nn(C)c2n1	Cc1c(CC(=O)N2CCCC(Cn3ccnn3)C2)c(C)c2c(C)nn(C)c2n1	Z1499626386	['Z1499626386', '2-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethan-1-one', 'Z1499626386', '2-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethan-1-one', None]	381.227708	1.3191	both	enamdisc	pluskal_enamine_5008_I3_id
NUQSCZUELPKJBW-UHFFFAOYSA-N	NUQSCZUELPKJBW	O=C(c1nnc(-c2cscn2)o1)N1CCCC1	O=C(c1nnc(-c2cscn2)o1)N1CCCC1	Z1646031561	['Z1646031561', '2-(pyrrolidine-1-carbonyl)-5-(1,3-thiazol-4-yl)-1,3,4-oxadiazole', 'Z1646031561', '2-(pyrrolidine-1-carbonyl)-5-(1,3-thiazol-4-yl)-1,3,4-oxadiazole', None]	250.052447	0.99437	positive	enamdisc	pluskal_enamine_5008_I3_id
LRGHQVYVTXXFIT-UHFFFAOYSA-N	LRGHQVYVTXXFIT	O=C1CC2(CN1)CN(C(=O)c1ccc(-c3noc(=O)[nH]3)cc1)C2	O=C1CC2(CN1)CN(C(=O)c1ccc(-c3noc(=O)[nH]3)cc1)C2	Z2057766253	['Z2057766253', '2-[4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)benzoyl]-2,6-diazaspiro[3.4]octan-7-one', 'Z2057766253', '2-[4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)benzoyl]-2,6-diazaspiro[3.4]octan-7-one', None]	314.101505	0.4571599999999998	negative	enamdisc	pluskal_enamine_5008_I3_id
LVUSSLCKVOEJID-UHFFFAOYSA-N	LVUSSLCKVOEJID	CC(C)Oc1cccc(CC(=O)NC2CCCc3cn(C(C)C)nc32)c1	CC(C)Oc1cccc(CC(=O)NC2CCCc3cn(C(C)C)nc32)c1	Z1629574798	['Z1629574798', 'N-[2-(propan-2-yl)-4,5,6,7-tetrahydro-2H-indazol-7-yl]-2-[3-(propan-2-yloxy)phenyl]acetamide', 'Z1629574798', 'N-[2-(propan-2-yl)-4,5,6,7-tetrahydro-2H-indazol-7-yl]-2-[3-(propan-2-yloxy)phenyl]acetamide', None]	355.225977	3.360960000000002	positive	enamdisc	pluskal_enamine_5008_I3_id
NNYYWAWMVHXMMI-UHFFFAOYSA-N	NNYYWAWMVHXMMI	Cn1ccc(C(=O)N2CCN(c3nccs3)CC2)n1	Cn1ccc(C(=O)N2CCN(c3nccs3)CC2)n1	AKOS030285354	['AKOS030285354', 'Z1068141492', '(1-Methylpyrazol-3-yl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone', '1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(1,3-thiazol-2-yl)piperazine', 'AKOS030285354', '1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(1,3-thiazol-2-yl)piperazine', None]	277.099731	0.4036799999999998	positive	enamdisc	pluskal_enamine_5008_I3_id
CDMUAGXWKVAQIL-UHFFFAOYSA-N	CDMUAGXWKVAQIL	Cc1nnc(Nc2cccc(C(=O)NCC3(C)CCNCC3)c2)cc1	Cc1nnc(Nc2cccc(C(=O)NCC3(C)CCNCC3)c2)cc1	Z2440791076	['Z2440791076', 'N-[(4-methylpiperidin-4-yl)methyl]-3-[(6-methylpyridazin-3-yl)amino]benzamide', 'Z2440791076', 'N-[(4-methylpiperidin-4-yl)methyl]-3-[(6-methylpyridazin-3-yl)amino]benzamide', None]	339.20591	1.777479999999999	both	enamdisc	pluskal_enamine_5008_I3_id
NHRQUXDGKCYNJC-UHFFFAOYSA-N	NHRQUXDGKCYNJC	O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1	O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1	Z968614384	['Z968614384', '5-chloro-2-[2-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole', 'Z968614384', '5-chloro-2-[2-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole', None]	328.109089	3.373960000000001	both	enamdisc	pluskal_enamine_5008_I4_id
DUFGIMZNLKKSRD-UHFFFAOYSA-N	DUFGIMZNLKKSRD	Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1	Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1	Z62485247	['Z62485247', '2-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-nitrobenzamide', 'Z62485247', '2-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-nitrobenzamide', None]	356.067618	2.9339700000000004	both	enamdisc	pluskal_enamine_5008_I4_id
PZVYUGYSVUCNLY-UHFFFAOYSA-N	PZVYUGYSVUCNLY	O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F	O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F	Z1978969469	['Z1978969469', '2,6-difluoro-3-hydroxy-N-[3-(morpholin-4-yl)-3-oxopropyl]benzamide', 'Z1978969469', '2,6-difluoro-3-hydroxy-N-[3-(morpholin-4-yl)-3-oxopropyl]benzamide', None]	314.107813	0.13198	both	enamdisc	pluskal_enamine_5008_I4_id
XGMIQCAZOUYHTL-UHFFFAOYSA-N	XGMIQCAZOUYHTL	COc1cc(C(=O)NC2CNC(=O)C2)c(O)cc1	COc1cc(C(=O)NC2CNC(=O)C2)c(O)cc1	Z1669920389	['Z1669920389', '2-hydroxy-5-methoxy-N-(5-oxopyrrolidin-3-yl)benzamide', 'Z1669920389', '2-hydroxy-5-methoxy-N-(5-oxopyrrolidin-3-yl)benzamide', None]	250.095357	-0.9604299999999992	both	enamdisc	pluskal_enamine_5008_I4_id
MGPASDDKWQXXME-UHFFFAOYSA-N	MGPASDDKWQXXME	O=C(c1ccn[nH]1)N1CCN(Cc2cscn2)CC1	O=C(c1ccn[nH]1)N1CCN(Cc2cscn2)CC1	Z809285030	['Z809285030', '1-(1H-pyrazole-3-carbonyl)-4-[(1,3-thiazol-4-yl)methyl]piperazine', 'Z809285030', '1-(1H-pyrazole-3-carbonyl)-4-[(1,3-thiazol-4-yl)methyl]piperazine', None]	277.099731	0.7147799999999997	positive	enamdisc	pluskal_enamine_5008_I4_id
PDEDSFVTOZALJI-UHFFFAOYSA-N	PDEDSFVTOZALJI	Brc1cccc(C2(CNC(c3cnccc3)c3ncc[nH]3)CC2)c1	Brc1cccc(C2(CNC(c3cnccc3)c3ncc[nH]3)CC2)c1	Z1956433220	['Z1956433220', '{[1-(3-bromophenyl)cyclopropyl]methyl}[(1H-imidazol-2-yl)(pyridin-3-yl)methyl]amine', 'Z1956433220', '{[1-(3-bromophenyl)cyclopropyl]methyl}[(1H-imidazol-2-yl)(pyridin-3-yl)methyl]amine', None]	382.079309	3.8138700000000014	both	enamdisc	pluskal_enamine_5008_I4_id
LDIGIYAYTCEVOB-UHFFFAOYSA-N	LDIGIYAYTCEVOB	CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1	CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1	Z2078939114	['Z2078939114', 'N-ethyl-2-[1-(2-oxo-2,3-dihydro-1,3-thiazole-4-carbonyl)piperidin-2-yl]acetamide', 'Z2078939114', 'N-ethyl-2-[1-(2-oxo-2,3-dihydro-1,3-thiazole-4-carbonyl)piperidin-2-yl]acetamide', None]	297.114712	1.80248	both	enamdisc	pluskal_enamine_5008_I4_id
LFPAYSUBPWYNCF-UHFFFAOYSA-N	LFPAYSUBPWYNCF	Cc1ccccc1CC(C)NC(=O)N1CCN(c2nccnc2)CC1	Cc1ccccc1CC(C)NC(=O)N1CCN(c2nccnc2)CC1	Z753053326	['Z753053326', 'N-[1-(2-methylphenyl)propan-2-yl]-4-pyrazin-2-ylpiperazine-1-carboxamide', 'N-[1-(2-methylphenyl)propan-2-yl]-4-(pyrazin-2-yl)piperazine-1-carboxamide', 'Z753053326', 'N-[1-(2-methylphenyl)propan-2-yl]-4-(pyrazin-2-yl)piperazine-1-carboxamide', None]	339.20591	1.7577899999999995	positive	enamdisc	pluskal_enamine_5008_I4_id
RTXVBIDAHSSQGJ-UHFFFAOYSA-N	RTXVBIDAHSSQGJ	Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1	Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1	4-(5-cyanopyridin-2-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxamide	['4-(5-cyanopyridin-2-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxamide']	356.14193	1.76626	both	enamdisc	pluskal_enamine_5008_I5_id
NXAHDVNAUVAVOM-CYBMUJFWSA-N	NXAHDVNAUVAVOM	O=C(O)C(Cc1ccc(O)cc1)NS(=O)(=O)c1cncc(F)c1	O=C(O)[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cncc(F)c1	Z1723953601	['Z1723953601', '(2R)-2-(5-fluoropyridine-3-sulfonamido)-3-(4-hydroxyphenyl)propanoic acid', 'Z1723953601', '(2R)-2-(5-fluoropyridine-3-sulfonamido)-3-(4-hydroxyphenyl)propanoic acid', None]	340.052921	0.2753699999999999	both	enamdisc	pluskal_enamine_5008_I5_id
QIYNJJQLZNMULM-UHFFFAOYSA-N	QIYNJJQLZNMULM	CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cc(C(F)(F)F)ccc1	CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cc(C(F)(F)F)ccc1	Z1332791114	['Z1332791114', '2-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide', 'Z1332791114', '2-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide', None]	328.11471	2.4465600000000007	both	enamdisc	pluskal_enamine_5008_I5_id
PCYZOZKJBRCEMY-UHFFFAOYSA-N	PCYZOZKJBRCEMY	Cc1ccc(C(=O)N2CCC(c3c(C(=O)O)nco3)CC2)cc1	Cc1ccc(C(=O)N2CCC(c3c(C(=O)O)nco3)CC2)cc1	Z3071621060	['Z3071621060', '5-[1-(4-methylbenzoyl)piperidin-4-yl]-1,3-oxazole-4-carboxylic acid', 'Z3071621060', '5-[1-(4-methylbenzoyl)piperidin-4-yl]-1,3-oxazole-4-carboxylic acid', None]	314.126657	2.4821800000000005	positive	enamdisc	pluskal_enamine_5008_I5_id
OCVHJYRRVUCSEV-UHFFFAOYSA-N	OCVHJYRRVUCSEV	COC(=O)c1nc(N2CCC(c3ccccc3)C2)nc(C)c1	COC(=O)c1nc(N2CCC(c3ccccc3)C2)nc(C)c1	Z2090199351	['Z2090199351', 'methyl 6-methyl-2-(3-phenylpyrrolidin-1-yl)pyrimidine-4-carboxylate', 'Z2090199351', 'methyl 6-methyl-2-(3-phenylpyrrolidin-1-yl)pyrimidine-4-carboxylate', None]	297.147727	2.02078	positive	enamdisc	pluskal_enamine_5008_I5_id
DGGAGLNSADPXHL-UHFFFAOYSA-N	DGGAGLNSADPXHL	O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1	O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1	Z2027233022	['Z2027233022', '5-{1-[2-(1H-pyrazol-5-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one', 'Z2027233022', '5-{1-[2-(1H-pyrazol-5-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one', None]	277.117489	0.8251700000000001	both	enamdisc	pluskal_enamine_5008_I5_id
OGOKOENKQSCGMP-UHFFFAOYSA-N	OGOKOENKQSCGMP	CCCN1Cc2c(C1)c(NS(=O)(=O)c1ccccc1OC(F)F)ccc2	CCCN1Cc2c(C1)c(NS(=O)(=O)c1ccccc1OC(F)F)ccc2	Z1067983846	['Z1067983846', '2-(difluoromethoxy)-N-(2-propyl-2,3-dihydro-1H-isoindol-4-yl)benzene-1-sulfonamide', 'Z1067983846', '2-(difluoromethoxy)-N-(2-propyl-2,3-dihydro-1H-isoindol-4-yl)benzene-1-sulfonamide', None]	382.11627	2.753950000000001	both	enamdisc	pluskal_enamine_5008_I5_id
PHCGOGBIKKUAMU-UHFFFAOYSA-N	PHCGOGBIKKUAMU	CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1	CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1	AKOS034125219	['AKOS034125219', 'Z1889878623', '1-(methylsulfamoyl)-3-(propan-2-yl)pyrrolidine-3-carboxylic acid', 'AKOS034125219', '1-(methylsulfamoyl)-3-(propan-2-yl)pyrrolidine-3-carboxylic acid', None]	250.098728	-0.1167	both	enamdisc	pluskal_enamine_5008_I5_id
KULKZZKCPWPMBQ-UHFFFAOYSA-N	KULKZZKCPWPMBQ	CCc1nocc1CN(C)C(=O)c1cc2c(cc1)[nH]c(=O)n2C	CCc1nocc1CN(C)C(=O)c1cc2c(cc1)[nH]c(=O)n2C	Z2232088594	['Z2232088594', 'N-[(3-ethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z2232088594', 'N-[(3-ethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	314.13789	1.99654	both	enamdisc	pluskal_enamine_5008_I6_id
LUJNIZSSMOJUPR-UHFFFAOYSA-N	LUJNIZSSMOJUPR	CC1CC(C)C(C(=O)Nc2n[nH]c3c2ccc(F)c3)O1	CC1CC(C)C(C(=O)Nc2n[nH]c3c2ccc(F)c3)O1	Z2003763549	['Z2003763549', 'N-(6-fluoro-1H-indazol-3-yl)-3,5-dimethyloxolane-2-carboxamide', 'Z2003763549', 'N-(6-fluoro-1H-indazol-3-yl)-3,5-dimethyloxolane-2-carboxamide', None]	277.122655	1.6449699999999998	positive	enamdisc	pluskal_enamine_5008_I6_id
FIKZFMYGBAJTMV-UHFFFAOYSA-N	FIKZFMYGBAJTMV	CN1CCC(CNC(=O)c2cc(=O)[nH]cn2)C1=O	CN1CCC(CNC(=O)c2cc(=O)[nH]cn2)C1=O	Z2994412916	['Z2994412916', 'N-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'Z2994412916', 'N-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide', None]	250.10659	-0.1768200000000001	both	enamdisc	pluskal_enamine_5008_I6_id
KUDKPKFJAXZYIU-YPMHNXCESA-N	KUDKPKFJAXZYIU	O=S(=O)(Cc1ccccc1F)NCC1CCC(c2ncn[nH]2)O1	O=S(=O)(Cc1ccccc1F)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1	1-(2-fluorophenyl)-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}methanesulfonamide	['1-(2-fluorophenyl)-N-{[(2R,5S)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}methanesulfonamide']	340.10054	1.17408	both	enamdisc	pluskal_enamine_5008_I6_id
VAXXSPLITGHHNY-UHFFFAOYSA-N	VAXXSPLITGHHNY	CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C	CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C	Z1517559007	['Z1517559007', '4-[5-ethyl-1-(2-methylpropyl)-1H-pyrazole-4-carbonyl]-1lambda4-thiomorpholin-1-one', 'Z1517559007', '4-[5-ethyl-1-(2-methylpropyl)-1H-pyrazole-4-carbonyl]-1lambda4-thiomorpholin-1-one', None]	297.151098	1.1965799999999998	positive	enamdisc	pluskal_enamine_5008_I6_id
OZNBGDUQQXXYDS-UHFFFAOYSA-N	OZNBGDUQQXXYDS	CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1	CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1	Z1507741406	['Z1507741406', 'N-{1-oxo-3-phenyl-1-[3-(propan-2-yl)azetidin-1-yl]propan-2-yl}thiophene-2-carboxamide', 'Z1507741406', 'N-{1-oxo-3-phenyl-1-[3-(propan-2-yl)azetidin-1-yl]propan-2-yl}thiophene-2-carboxamide', None]	356.155849	3.094180000000001	positive	enamdisc	pluskal_enamine_5008_I6_id
BIGIDXKXAMFPHE-UHFFFAOYSA-N	BIGIDXKXAMFPHE	Cc1c(C(=O)N2CCC(O)C23CCCC3)ccc(C(F)(F)F)n1	Cc1c(C(=O)N2CCC(O)C23CCCC3)ccc(C(F)(F)F)n1	Z2231205281	['Z2231205281', '1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1-azaspiro[4.4]nonan-4-ol', 'Z2231205281', '1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1-azaspiro[4.4]nonan-4-ol', None]	328.139863	2.764290000000001	both	enamdisc	pluskal_enamine_5008_I6_id
PFFDJPUITAYBDJ-UHFFFAOYSA-N	PFFDJPUITAYBDJ	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1n[nH]c(C(F)(F)F)c1	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1n[nH]c(C(F)(F)F)c1	AKOS033741773	['AKOS033741773', 'Z2027520028', 'N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide', 'N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide', 'AKOS033741773', 'N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide', None]	382.125275	1.86217	both	enamdisc	pluskal_enamine_5008_I6_id
LPXOTXMUOZEDTN-WCBMZHEXSA-N	LPXOTXMUOZEDTN	CC1(C)CC2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)CC21	CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21	rac-6-{2-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione	['rac-6-{2-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione']	277.142641	1.85527	both	enamdisc	pluskal_enamine_5008_I7_id
IEMUCJIGKFNZLC-UHFFFAOYSA-N	IEMUCJIGKFNZLC	CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1	CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1	Z1593135854	['Z1593135854', '4-[3-methyl-1-(pentan-3-yl)-1H-pyrazole-5-carbonyl]-1lambda4-thiomorpholin-1-one', 'Z1593135854', '4-[3-methyl-1-(pentan-3-yl)-1H-pyrazole-5-carbonyl]-1lambda4-thiomorpholin-1-one', None]	297.151098	1.6477000000000002	positive	enamdisc	pluskal_enamine_5008_I7_id
FBAUXOKIAOKWQI-UHFFFAOYSA-N	FBAUXOKIAOKWQI	Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1	Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1	Z2012314367	['Z2012314367', '7-fluoro-6-[3-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one', 'Z2012314367', '7-fluoro-6-[3-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one', None]	356.164854	1.91896	positive	enamdisc	pluskal_enamine_5008_I7_id
JBCXNPKKPQPVOH-DOTOQJQBSA-N	JBCXNPKKPQPVOH	Cc1ccc(CNC(=O)C2CCOC2c2ccncc2)cc1F	Cc1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2ccncc2)cc1F	rac-(2R,3R)-N-[(3-fluoro-4-methylphenyl)methyl]-2-(pyridin-4-yl)oxolane-3-carboxamide	['rac-(2R,3R)-N-[(3-fluoro-4-methylphenyl)methyl]-2-(pyridin-4-yl)oxolane-3-carboxamide']	314.143056	2.7589900000000007	both	enamdisc	pluskal_enamine_5008_I7_id
ZBIJCLQSWUARFH-UHFFFAOYSA-N	ZBIJCLQSWUARFH	CS(=O)(=O)CC1CCCN(C(=O)C2CC(=O)N(c3cc(F)ccc3)C2)C1	CS(=O)(=O)CC1CCCN(C(=O)C2CC(=O)N(c3cc(F)ccc3)C2)C1	Z652981418	['Z652981418', '1-(3-fluorophenyl)-4-[3-(methanesulfonylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one', 'Z652981418', '1-(3-fluorophenyl)-4-[3-(methanesulfonylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one', None]	382.136256	1.0811900000000003	both	enamdisc	pluskal_enamine_5008_I7_id
VWCZSYWRDSZXAH-UHFFFAOYSA-N	VWCZSYWRDSZXAH	Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2c1ccc(C(F)(F)F)c2	Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2c1ccc(C(F)(F)F)c2	AKOS026166857	['AKOS026166857', 'Z1609520740', '1-[1-methyl-5-(trifluoromethyl)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid', 'AKOS026166857', '1-[1-methyl-5-(trifluoromethyl)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid', None]	340.103477	2.20596	both	enamdisc	pluskal_enamine_5008_I7_id
KIRNSTBKSBJPQU-UHFFFAOYSA-N	KIRNSTBKSBJPQU	Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O	Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O	Z2897659628	['Z2897659628', '2-{1-[1-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}acetic acid', 'Z2897659628', '2-{1-[1-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}acetic acid', None]	328.15354	1.51677	both	enamdisc	pluskal_enamine_5008_I7_id
KHFFRFUPBXCLGQ-UHFFFAOYSA-N	KHFFRFUPBXCLGQ	CNC(=O)CCNc1nc2c(cc(F)cc2)n1C	CNC(=O)CCNc1nc2c(cc(F)cc2)n1C	3-[(6-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)amino]-N-methylpropanamide	['3-[(6-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)amino]-N-methylpropanamide']	250.122989	0.4513699999999996	both	enamdisc	pluskal_enamine_5008_I7_id
KSKZWGJIQPYQDT-UHFFFAOYSA-N	KSKZWGJIQPYQDT	O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(N2CCCC2)C1	O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(N2CCCC2)C1	AKOS033008410	"['AKOS033008410', 'Z1050874814', ""1-benzyl-3-(2-{[1,3'-bipyrrolidin]-1'-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione"", 'AKOS033008410', ""1-benzyl-3-(2-{[1,3'-bipyrrolidin]-1'-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione"", None]"	382.200491	2.500070000000001	positive	enamdisc	pluskal_enamine_5008_I8_id
ROSUVFQETQZONI-CABZTGNLSA-N	ROSUVFQETQZONI	Cc1c(CNC(=O)C23CNCC2COC3)nc[nH]1	Cc1c(CNC(=O)[C@]23CNC[C@H]2COC3)nc[nH]1	rac-(3aR,6aR)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide	['rac-(3aR,6aR)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide']	250.142976	-0.5390999999999988	both	enamdisc	pluskal_enamine_5008_I8_id
MFASBNRKIHVGAM-UHFFFAOYSA-N	MFASBNRKIHVGAM	O=C(O)Cn1cc(C(=O)Nc2cc(F)c(Cl)cc2)nn1	O=C(O)Cn1cc(C(=O)Nc2cc(F)c(Cl)cc2)nn1	AKOS015632538	['AKOS015632538', '2-{4-[(4-chloro-3-fluorophenyl)carbamoyl]-1H-1,2,3-triazol-1-yl}acetic acid', 'AKOS015632538', '2-{4-[(4-chloro-3-fluorophenyl)carbamoyl]-1H-1,2,3-triazol-1-yl}acetic acid', None]	298.026896	0.97218	negative	enamdisc	pluskal_enamine_5008_I8_id
BBCMPNTUSJJNNR-UHFFFAOYSA-N	BBCMPNTUSJJNNR	CNC(=O)C1CCCCN1S(=O)(=O)c1cccc2c1OCCO2	CNC(=O)C1CCCCN1S(=O)(=O)c1cccc2c1OCCO2	Z1003239820	['Z1003239820', '1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-N-methylpiperidine-2-carboxamide', 'Z1003239820', '1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-N-methylpiperidine-2-carboxamide', None]	340.109293	-0.2858299999999993	positive	enamdisc	pluskal_enamine_5008_I8_id
IHIPJNACCCURDO-UHFFFAOYSA-N	IHIPJNACCCURDO	CC(Cc1ccccc1F)NC(=O)c1ncc2OCCCc2c1	CC(Cc1ccccc1F)NC(=O)c1ncc2OCCCc2c1	Z1642587970	['Z1642587970', 'N-[1-(2-fluorophenyl)propan-2-yl]-2H,3H,4H-pyrano[2,3-c]pyridine-6-carboxamide', 'Z1642587970', 'N-[1-(2-fluorophenyl)propan-2-yl]-2H,3H,4H-pyrano[2,3-c]pyridine-6-carboxamide', None]	314.143056	2.2801600000000004	positive	enamdisc	pluskal_enamine_5008_I8_id
IBVQBQIEGSDXCN-UHFFFAOYSA-N	IBVQBQIEGSDXCN	O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1	O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1	Z1528500511	['Z1528500511', '4,4-difluoro-N-{1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrazol-3-yl}cyclohexane-1-carboxamide', 'Z1528500511', '4,4-difluoro-N-{1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrazol-3-yl}cyclohexane-1-carboxamide', None]	356.165997	1.1252899999999997	both	enamdisc	pluskal_enamine_5008_I8_id
FSGNRSXFVAGKTI-ZYOSVBKOSA-N	FSGNRSXFVAGKTI	CCC(C(=O)N1CC(OC)CC1CO)c1ccccc1	CCC(C(=O)N1C[C@@H](OC)C[C@H]1CO)c1ccccc1	CHEMBL4954993	"['CHEMBL4954993' 'AKOS034807258' 'Z2064092599'
 '1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-phenylbutan-1-one']"	277.167794	1.7336899999999995	positive	enamdisc	pluskal_enamine_5008_I8_id
WATKNUIGDCADNX-UHFFFAOYSA-N	WATKNUIGDCADNX	CNC(=O)c1nn(C2CCCN(c3c(C(N)=O)cncc3)C2)cc1	CNC(=O)c1nn(C2CCCN(c3c(C(N)=O)cncc3)C2)cc1	Z1900665620	['Z1900665620', '4-{3-[3-(methylcarbamoyl)-1H-pyrazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide', 'Z1900665620', '4-{3-[3-(methylcarbamoyl)-1H-pyrazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide', None]	328.164774	0.0880700000000005	both	enamdisc	pluskal_enamine_5008_I8_id
LALOZXUAVIBGEF-UHFFFAOYSA-N	LALOZXUAVIBGEF	Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1	Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1	Z2295444847	['Z2295444847', 'N-(3-cyclohexyl-1-methyl-1H-pyrazol-4-yl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide', 'Z2295444847', 'N-(3-cyclohexyl-1-methyl-1H-pyrazol-4-yl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide', None]	382.203862	2.32098	both	enamdisc	pluskal_enamine_5008_I9_id
WVAAJOHKJSUXFD-UHFFFAOYSA-N	WVAAJOHKJSUXFD	CNC(=O)CN1CCN(C(=O)c2nc3ccccc3nn2)CC1	CNC(=O)CN1CCN(C(=O)c2nc3ccccc3nn2)CC1	2-[4-(1,2,4-benzotriazine-3-carbonyl)piperazin-1-yl]-N-methylacetamide	['2-[4-(1,2,4-benzotriazine-3-carbonyl)piperazin-1-yl]-N-methylacetamide']	314.149124	-0.9545299999999975	positive	enamdisc	pluskal_enamine_5008_I9_id
NBTMQEKIGBKRJZ-UHFFFAOYSA-N	NBTMQEKIGBKRJZ	COC1(CNC(=O)C2CCc3nccn3C2)CCCC1	COC1(CNC(=O)C2CCc3nccn3C2)CCCC1	Z2282485243	['Z2282485243', 'N-[(1-methoxycyclopentyl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6-carboxamide', 'Z2282485243', 'N-[(1-methoxycyclopentyl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6-carboxamide', None]	277.179027	1.4661899999999992	positive	enamdisc	pluskal_enamine_5008_I9_id
GSHLBBRQASXIMI-UHFFFAOYSA-N	GSHLBBRQASXIMI	CCNC(=O)N1CCN(C(=O)c2cc(-n3ccnn3)ccc2)CC1	CCNC(=O)N1CCN(C(=O)c2cc(-n3ccnn3)ccc2)CC1	Z1517102586	['Z1517102586', 'N-ethyl-4-[3-(1H-1,2,3-triazol-1-yl)benzoyl]piperazine-1-carboxamide', 'Z1517102586', 'N-ethyl-4-[3-(1H-1,2,3-triazol-1-yl)benzoyl]piperazine-1-carboxamide', None]	328.164774	0.5098799999999997	both	enamdisc	pluskal_enamine_5008_I9_id
JQJNNOXRSUIBIU-UHFFFAOYSA-N	JQJNNOXRSUIBIU	O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NC1CC1	O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NC1CC1	AKOS009057219	['AKOS009057219', 'Z133875654', '4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid', '4-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}benzoic acid', 'AKOS009057219', '4-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}benzoic acid', None]	298.062343	-0.2210199999999995	both	enamdisc	pluskal_enamine_5008_I9_id
QVPOLROJDYQVGQ-UHFFFAOYSA-N	QVPOLROJDYQVGQ	CC(C)CN(CC(C)C)C(=O)c1cc(O)cnc1	CC(C)CN(CC(C)C)C(=O)c1cc(O)cnc1	AKOS006298417	"['AKOS006298417' '5-hydroxy-N,N-bis(2-methylpropyl)pyridine-3-carboxamide'
 'Z1162455434']"	250.168128	2.02428	both	enamdisc	pluskal_enamine_5008_I9_id
JQFFYAOAGSCDSV-OCCSQVGLSA-N	JQFFYAOAGSCDSV	CN(C)c1c(C(=O)NCC2CCC(c3nc(C4CC4)n[nH]3)O2)cccn1	CN(C)c1c(C(=O)NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)cccn1	Z2396446092	['Z2396446092', 'N-{[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-2-(dimethylamino)pyridine-3-carboxamide', 'Z2396446092', 'N-{[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-2-(dimethylamino)pyridine-3-carboxamide', None]	356.196074	1.248459999999999	both	enamdisc	pluskal_enamine_5008_I9_id
KJPBCYWGUNLCKA-UHFFFAOYSA-N	KJPBCYWGUNLCKA	O=C(CCc1c[nH]c(=O)cc1)N1CCn2nc(C(F)(F)F)cc2C1	O=C(CCc1c[nH]c(=O)cc1)N1CCn2nc(C(F)(F)F)cc2C1	AKOS034098927	['AKOS034098927', 'Z2962262981', '5-[3-oxo-3-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]-1H-pyridin-2-one', '5-{3-oxo-3-[2-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propyl}-1,2-dihydropyridin-2-one', 'AKOS034098927', '5-{3-oxo-3-[2-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propyl}-1,2-dihydropyridin-2-one', None]	340.11471	2.30096	both	enamdisc	pluskal_enamine_5008_I9_id
DZEWMJLJFGOFJK-UHFFFAOYSA-N	DZEWMJLJFGOFJK	O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2	O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2	N-(cinnolin-3-yl)-3-(2-fluoroethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide	['N-(cinnolin-3-yl)-3-(2-fluoroethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide']	328.16994	2.9552700000000014	positive	enamdisc	pluskal_enamine_5008_I10_id
DTHPOVOCERJLJK-UHFFFAOYSA-N	DTHPOVOCERJLJK	O=C(C1CC12CCNCC2)N1CC2CCC(C1)O2	O=C(C1CC12CCNCC2)N1CC2CCC(C1)O2	AKOS015714526	['AKOS015714526', 'Z1274417981', '3-{6-azaspiro[2.5]octane-1-carbonyl}-8-oxa-3-azabicyclo[3.2.1]octane', 'AKOS015714526', '3-{6-azaspiro[2.5]octane-1-carbonyl}-8-oxa-3-azabicyclo[3.2.1]octane', None]	250.168128	0.7658999999999996	positive	enamdisc	pluskal_enamine_5008_I10_id
FOCUKZBQECSZNS-UHFFFAOYSA-N	FOCUKZBQECSZNS	CC(C(=O)NCc1cc(O)ccc1)N1CCN(C)CC1	CC(C(=O)NCc1cc(O)ccc1)N1CCN(C)CC1	Z1005800534	['Z1005800534', 'N-[(3-hydroxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide', 'Z1005800534', 'N-[(3-hydroxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide', None]	277.179027	0.12718	both	enamdisc	pluskal_enamine_5008_I10_id
LJCAWVZPHWTGOL-UHFFFAOYSA-N	LJCAWVZPHWTGOL	COc1cccc(-c2n[nH]c(C(=O)Nc3cn(CC(N)=O)nc3)c2)c1	COc1cccc(-c2n[nH]c(C(=O)Nc3cn(CC(N)=O)nc3)c2)c1	N-[1-(carbamoylmethyl)-1H-pyrazol-4-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide	['N-[1-(carbamoylmethyl)-1H-pyrazol-4-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide']	340.128388	-0.2583499999999992	both	enamdisc	pluskal_enamine_5008_I10_id
ZAJAPVNJMCEIAU-UHFFFAOYSA-N	ZAJAPVNJMCEIAU	O=C(c1cn2c(=O)[nH]nc2cc1)N1CCc2c1ccc(F)c2	O=C(c1cn2c(=O)[nH]nc2cc1)N1CCc2c1ccc(F)c2	6-(5-fluoro-2,3-dihydro-1H-indole-1-carbonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one	['6-(5-fluoro-2,3-dihydro-1H-indole-1-carbonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one']	298.086604	1.56025	both	enamdisc	pluskal_enamine_5008_I10_id
IDNQXNGANHTRQG-UHFFFAOYSA-N	IDNQXNGANHTRQG	COc1c(C(=O)N2CCOCC2CC2CC2)[nH]c2ccccc12	COc1c(C(=O)N2CCOCC2CC2CC2)[nH]c2ccccc12	AKOS034099745	['AKOS034099745', 'Z2963312327', '[3-(cyclopropylmethyl)morpholin-4-yl]-(3-methoxy-1H-indol-2-yl)methanone', '2-[3-(cyclopropylmethyl)morpholine-4-carbonyl]-3-methoxy-1H-indole', 'AKOS034099745', '2-[3-(cyclopropylmethyl)morpholine-4-carbonyl]-3-methoxy-1H-indole', None]	314.163043	1.8720599999999992	positive	enamdisc	pluskal_enamine_5008_I10_id
VMAFXESFOKNZQF-UHFFFAOYSA-N	VMAFXESFOKNZQF	CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1	CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1	Z1717379847	['Z1717379847', '1-{[5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-N-methylpiperidine-4-sulfonamide', 'Z1717379847', '1-{[5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-N-methylpiperidine-4-sulfonamide', None]	383.118274	1.21437	both	enamdisc	pluskal_enamine_5008_I10_id
NXMGKWXSXNIMGL-UHFFFAOYSA-N	NXMGKWXSXNIMGL	Cc1cn2cc(CNC(=O)NC3CCC4(CCOCC4)CC3)nc2cc1	Cc1cn2cc(CNC(=O)NC3CCC4(CCOCC4)CC3)nc2cc1	Z1372433394	['Z1372433394', '3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-{3-oxaspiro[5.5]undecan-9-yl}urea', 'Z1372433394', '3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-{3-oxaspiro[5.5]undecan-9-yl}urea', None]	356.221226	2.8576900000000016	both	enamdisc	pluskal_enamine_5008_I10_id
ZBUHOIPILWMFDE-CBAPKCEASA-N	ZBUHOIPILWMFDE	NC12CCC1CN(C(=O)NCCC(F)(F)F)C2	N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2	rac-(1R,5S)-1-amino-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.0]heptane-3-carboxamide	['rac-(1R,5S)-1-amino-N-(3,3,3-trifluoropropyl)-3-azabicyclo[3.2.0]heptane-3-carboxamide']	251.124547	1.0715	positive	enamdisc	pluskal_enamine_5008_I11_id
DXTQFTZICHXWPD-UHFFFAOYSA-N	DXTQFTZICHXWPD	NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1	NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1	Z1638604169	['Z1638604169', 'N2-[carbamoyl(phenyl)methyl]pyridine-2,6-dicarboxamide', 'Z1638604169', 'N2-[carbamoyl(phenyl)methyl]pyridine-2,6-dicarboxamide', None]	298.10659	-0.0272299999999992	both	enamdisc	pluskal_enamine_5008_I11_id
ADHBOCDOAOUXQV-UHFFFAOYSA-N	ADHBOCDOAOUXQV	CC(C)N1CCN(C2CCN(C(=O)Nc3c4ccccn4nc3)C2)CC1	CC(C)N1CCN(C2CCN(C(=O)Nc3c4ccccn4nc3)C2)CC1	AKOS034049997	['AKOS034049997', 'Z2842033295', '3-(4-propan-2-ylpiperazin-1-yl)-N-pyrazolo[1,5-a]pyridin-3-ylpyrrolidine-1-carboxamide', '3-[4-(propan-2-yl)piperazin-1-yl]-N-{pyrazolo[1,5-a]pyridin-3-yl}pyrrolidine-1-carboxamide', 'AKOS034049997', '3-[4-(propan-2-yl)piperazin-1-yl]-N-{pyrazolo[1,5-a]pyridin-3-yl}pyrrolidine-1-carboxamide', None]	356.23246	1.37168	both	enamdisc	pluskal_enamine_5008_I11_id
RTFBIZLIVQGFLC-UHFFFAOYSA-N	RTFBIZLIVQGFLC	CCC(CC(=O)Nc1c(C)ccn(C)c1=O)c1ccc(OC)cc1	CCC(CC(=O)Nc1c(C)ccn(C)c1=O)c1ccc(OC)cc1	Z1498783916	['Z1498783916', 'N-(1,4-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(4-methoxyphenyl)pentanamide', 'Z1498783916', 'N-(1,4-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(4-methoxyphenyl)pentanamide', None]	328.178693	3.172170000000002	positive	enamdisc	pluskal_enamine_5008_I11_id
YMPNQGCCYQWPNL-UHFFFAOYSA-N	YMPNQGCCYQWPNL	Cc1nc2c(cc1)cc(C(=O)N1CC(C)OC3(CCOCC3)C1)cc2	Cc1nc2c(cc1)cc(C(=O)N1CC(C)OC3(CCOCC3)C1)cc2	Z1934717717	['Z1934717717', '2-methyl-4-(2-methylquinoline-6-carbonyl)-1,9-dioxa-4-azaspiro[5.5]undecane', 'Z1934717717', '2-methyl-4-(2-methylquinoline-6-carbonyl)-1,9-dioxa-4-azaspiro[5.5]undecane', None]	340.178693	2.4154800000000005	positive	enamdisc	pluskal_enamine_5008_I11_id
LNOQJGPFXLQSHW-UHFFFAOYSA-N	LNOQJGPFXLQSHW	COc1ccc(-c2c(C(=O)NCC3CCN(CC(F)(F)F)C3)nco2)cc1	COc1ccc(-c2c(C(=O)NCC3CCN(CC(F)(F)F)C3)nco2)cc1	Z2144951489	['Z2144951489', '5-(4-methoxyphenyl)-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1,3-oxazole-4-carboxamide', 'Z2144951489', '5-(4-methoxyphenyl)-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1,3-oxazole-4-carboxamide', None]	383.145676	2.06706	positive	enamdisc	pluskal_enamine_5008_I11_id
DZCWRPYUXAQKQG-UHFFFAOYSA-N	DZCWRPYUXAQKQG	Cc1c(C(C)NCc2cn(C)nc2)nnn1-c1ccc(F)cc1	Cc1c(C(C)NCc2cn(C)nc2)nnn1-c1ccc(F)cc1	Z1438457639	['Z1438457639', '{1-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine', 'Z1438457639', '{1-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine', None]	314.165523	1.94498	positive	enamdisc	pluskal_enamine_5008_I11_id
CJXUMCYFELHNAO-UHFFFAOYSA-N	CJXUMCYFELHNAO	CN(C)c1ncc(C(=O)N2CCCC(N(C)C)C2)nc1	CN(C)c1ncc(C(=O)N2CCCC(N(C)C)C2)nc1	Z1574898685	['Z1574898685', '5-[3-(dimethylamino)piperidine-1-carbonyl]-N,N-dimethylpyrazin-2-amine', 'Z1574898685', '5-[3-(dimethylamino)piperidine-1-carbonyl]-N,N-dimethylpyrazin-2-amine', None]	277.19026	0.2734800000000004	positive	enamdisc	pluskal_enamine_5008_I11_id
NZWBIUYNDZQUFL-UHFFFAOYSA-N	NZWBIUYNDZQUFL	O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1	O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1	Z2860179802	['Z2860179802', 'N-{octahydrocyclopenta[b]pyrrol-3a-yl}-2-(pyridin-2-yl)-1,3-oxazole-4-carboxamide', 'Z2860179802', 'N-{octahydrocyclopenta[b]pyrrol-3a-yl}-2-(pyridin-2-yl)-1,3-oxazole-4-carboxamide', None]	298.142976	1.3162699999999998	positive	enamdisc	pluskal_enamine_5008_I12_id
DGSBWLUKHNJWPW-UHFFFAOYSA-N	DGSBWLUKHNJWPW	Cc1nn(C)c(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)c1	Cc1nn(C)c(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)c1	AKOS033342213	"['AKOS033342213', 'Z1438511748', ""1-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentan]-4-yl}-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea"", 'AKOS033342213', ""1-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentan]-4-yl}-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea"", None]"	340.189926	2.734180000000001	both	enamdisc	pluskal_enamine_5008_I12_id
KGEQOSBBSDYYIW-UHFFFAOYSA-N	KGEQOSBBSDYYIW	COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1	COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1	Z2222946263	['Z2222946263', '3-chloro-5-methoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide', 'Z2222946263', '3-chloro-5-methoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide', None]	357.088019	2.419250000000001	both	enamdisc	pluskal_enamine_5008_I12_id
HXBWGVJACHRWNO-UHFFFAOYSA-N	HXBWGVJACHRWNO	Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)n[nH]1	Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)n[nH]1	AKOS013439564	['AKOS013439564', 'Z1192379137', '4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid', '4-(5-methyl-1H-pyrazole-3-amido)cyclohexane-1-carboxylic acid', 'AKOS013439564', '4-(5-methyl-1H-pyrazole-3-amido)cyclohexane-1-carboxylic acid', None]	251.126991	0.9818999999999998	both	enamdisc	pluskal_enamine_5008_I12_id
GAFWXEUWMUBYMA-UHFFFAOYSA-N	GAFWXEUWMUBYMA	COc1ccc(C2CCN(C(=O)CCc3c(C)onc3C)C2)cc1	COc1ccc(C2CCN(C(=O)CCc3c(C)onc3C)C2)cc1	AKOS034764165	"['AKOS034764165' 'Z982636744'
 '3-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one']"	328.178693	2.5674900000000003	positive	enamdisc	pluskal_enamine_5008_I12_id
PEIGFJCSJORKMH-QAPCUYQASA-N	PEIGFJCSJORKMH	CN(C)c1nccc2c1CN(C(=O)C13CCCC1NCC3)CC2	CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2	Z3141973187	['Z3141973187', 'rac-7-[(3aR,6aS)-octahydrocyclopenta[b]pyrrole-3a-carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydro-2,7-naphthyridin-1-amine', 'Z3141973187', 'rac-7-[(3aR,6aS)-octahydrocyclopenta[b]pyrrole-3a-carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydro-2,7-naphthyridin-1-amine', None]	314.210661	1.0744699999999998	positive	enamdisc	pluskal_enamine_5008_I12_id
FGPMSTUGQNKUAC-UHFFFAOYSA-N	FGPMSTUGQNKUAC	O=C(Nc1cc2c(cc1)cn[nH]2)c1c2ncccn2nc1	O=C(Nc1cc2c(cc1)cn[nH]2)c1c2ncccn2nc1	AKOS034252025	['AKOS034252025', 'Z370564582', 'N-(2H-indazol-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'AKOS034252025', 'N-(2H-indazol-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	278.091609	0.7799499999999997	positive	enamdisc	pluskal_enamine_5008_I12_id
XMBSCEXHDYACTF-UHFFFAOYSA-N	XMBSCEXHDYACTF	NC(=O)C1CCN(c2ccccc2NC(=O)C2Cc3c(ccc(F)c3)O2)CC1	NC(=O)C1CCN(c2ccccc2NC(=O)C2Cc3c(ccc(F)c3)O2)CC1	AKOS033191488	['AKOS033191488', 'Z1250346367', '1-[2-(5-fluoro-2,3-dihydro-1-benzofuran-2-amido)phenyl]piperidine-4-carboxamide', 'AKOS033191488', '1-[2-(5-fluoro-2,3-dihydro-1-benzofuran-2-amido)phenyl]piperidine-4-carboxamide', None]	383.16452	1.19126	both	enamdisc	pluskal_enamine_5008_I12_id
RCFCRWKFLPHHBZ-UHFFFAOYSA-N	RCFCRWKFLPHHBZ	CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1	CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1	N-[2-(butyrylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide	['N-[2-(butyrylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide', 'MLS000718667', 'CHEMBL1462792', 'HMS2730G24', 'N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide', 'AKOS000474226', 'SMR000290935', 'MLS-0286104.0001', 'AP-970/43204509', 'Z57747714', 'N-(2-butanamido-1,3-benzothiazol-6-yl)-2-fluorobenzamide', 'N-[2-(butyrylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide', 'N-(2-butanamido-1,3-benzothiazol-6-yl)-2-fluorobenzamide', None]	357.094726	3.1819500000000014	both	enamdisc	pluskal_enamine_5008_I13_id
DTHZINDHPMOOJG-UHFFFAOYSA-N	DTHZINDHPMOOJG	COC(=O)C1CCc2nnc(C(=O)N3CCCC3)n2C1	COC(=O)C1CCc2nnc(C(=O)N3CCCC3)n2C1	Z2768783915	['Z2768783915', 'methyl 3-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'Z2768783915', 'methyl 3-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', None]	278.13789	0.1400799999999997	positive	enamdisc	pluskal_enamine_5008_I13_id
LMPIYGXEXDXZSI-UHFFFAOYSA-N	LMPIYGXEXDXZSI	O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1	O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1	Z3343961887	['Z3343961887', 'N-cyclopropyl-2-[4-(1-hydroxycyclohexyl)-1H-1,2,3-triazol-1-yl]-2-phenylacetamide', 'Z3343961887', 'N-cyclopropyl-2-[4-(1-hydroxycyclohexyl)-1H-1,2,3-triazol-1-yl]-2-phenylacetamide', None]	340.189926	2.1883799999999995	both	enamdisc	pluskal_enamine_5008_I13_id
FJMALRWPAREHOT-UHFFFAOYSA-N	FJMALRWPAREHOT	Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1	Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1	AKOS012551048	['AKOS012551048', 'Z1104874933', '2,5-dimethyl-4-(thiophen-3-ylmethylsulfamoyl)furan-3-carboxylic acid', '2,5-dimethyl-4-{[(thiophen-3-yl)methyl]sulfamoyl}furan-3-carboxylic acid', 'AKOS012551048', '2,5-dimethyl-4-{[(thiophen-3-yl)methyl]sulfamoyl}furan-3-carboxylic acid', None]	315.023515	1.80779	negative	enamdisc	pluskal_enamine_5008_I13_id
APDWYCMUVNRVFF-UHFFFAOYSA-N	APDWYCMUVNRVFF	CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1	CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1	Z1953337523	['Z1953337523', '5-ethyl-2-hydroxy-N-[1-(1-methyl-1H-imidazol-2-yl)piperidin-4-yl]benzamide', 'Z1953337523', '5-ethyl-2-hydroxy-N-[1-(1-methyl-1H-imidazol-2-yl)piperidin-4-yl]benzamide', None]	328.189926	1.1344599999999994	both	enamdisc	pluskal_enamine_5008_I13_id
HBRKKERGBFLXRW-UHFFFAOYSA-N	HBRKKERGBFLXRW	COC(C)(C)CCn1cnc2c(nnn2C)c1=O	COC(C)(C)CCn1cnc2c(nnn2C)c1=O	Z2442443037	['Z2442443037', '6-(3-methoxy-3-methylbutyl)-3-methyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', 'Z2442443037', '6-(3-methoxy-3-methylbutyl)-3-methyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', None]	251.138225	0.8115699999999997	positive	enamdisc	pluskal_enamine_5008_I13_id
BSGWLIVBWDCBEI-UHFFFAOYSA-N	BSGWLIVBWDCBEI	CNC(=O)CCCN(C)C(=O)c1c(-n2cccc2)n(-c2ccccc2F)nc1	CNC(=O)CCCN(C)C(=O)c1c(-n2cccc2)n(-c2ccccc2F)nc1	Z1506470954	['Z1506470954', '1-(2-fluorophenyl)-N-methyl-N-[4-(methylamino)-4-oxobutyl]-5-pyrrol-1-ylpyrazole-4-carboxamide', '4-{1-[1-(2-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-N-methylformamido}-N-methylbutanamide', 'Z1506470954', '4-{1-[1-(2-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-N-methylformamido}-N-methylbutanamide', None]	383.175753	1.96557	both	enamdisc	pluskal_enamine_5008_I13_id
QHTFWRAYCCGJJW-UHFFFAOYSA-N	QHTFWRAYCCGJJW	O=C(NCC1CCOC2(CCC2)C1)c1cn2ccccc2c1	O=C(NCC1CCOC2(CCC2)C1)c1cn2ccccc2c1	Z2296971565	['Z2296971565', 'N-({5-oxaspiro[3.5]nonan-8-yl}methyl)indolizine-2-carboxamide', 'Z2296971565', 'N-({5-oxaspiro[3.5]nonan-8-yl}methyl)indolizine-2-carboxamide', None]	298.168128	2.749480000000001	positive	enamdisc	pluskal_enamine_5008_I13_id
JCHWMMLICDVOFL-DLBZAZTESA-N	JCHWMMLICDVOFL	CCN1CCC2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)C2C1	CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1	AKOS031948682	['AKOS031948682', 'Z2231557995', '1-[(4aS,8aR)-6-ethyl-octahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-2-(1H-indazol-6-yl)ethan-1-one', 'AKOS031948682', '1-[(4aS,8aR)-6-ethyl-octahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-2-(1H-indazol-6-yl)ethan-1-one', None]	328.189926	0.9438699999999992	both	enamdisc	pluskal_enamine_5008_I14_id
BJDBYOKVSFCMCK-UHFFFAOYSA-N	BJDBYOKVSFCMCK	Cn1ccnc1C1CCN(C(=O)NCCc2ccccc2)C1	Cn1ccnc1C1CCN(C(=O)NCCc2ccccc2)C1	Z1517504677	['Z1517504677', '3-(1-methyl-1H-imidazol-2-yl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide', 'Z1517504677', '3-(1-methyl-1H-imidazol-2-yl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide', None]	298.179361	2.05228	positive	enamdisc	pluskal_enamine_5008_I14_id
OFNCCQGWZUQZSY-CQSZACIVSA-N	OFNCCQGWZUQZSY	Cc1c(C)c(N2CCC(Nc3c(F)cc(C#N)cn3)C2)nc(C(=O)N(C)C)n1	Cc1c(C)c(N2CC[C@@H](Nc3c(F)cc(C#N)cn3)C2)nc(C(=O)N(C)C)n1	Z3685962433	['Z3685962433', '4-[(3R)-3-[(5-cyano-3-fluoropyridin-2-yl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide', 'Z3685962433', '4-[(3R)-3-[(5-cyano-3-fluoropyridin-2-yl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide', None]	383.186987	0.91176	both	enamdisc	pluskal_enamine_5008_I14_id
OTOQUASLMAFRJA-UHFFFAOYSA-N	OTOQUASLMAFRJA	CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1	CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1	Cambridge id 7350367	['Cambridge id 7350367', 'SCHEMBL10144693', 'AKOS000642819', 'EU-0016354', 'Z111458914', '4-{5-[2-(4-chlorophenoxy)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyridine', 'Cambridge id 7350367', '4-{5-[2-(4-chlorophenoxy)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyridine', None]	315.077454	3.201960000000001	positive	enamdisc	pluskal_enamine_5008_I14_id
SUTZULMHNVZNRQ-UHFFFAOYSA-N	SUTZULMHNVZNRQ	CC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2-n2cccn2)CC1	CC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2-n2cccn2)CC1	Z451078062	['Z451078062', '2,2-Dimethyl-1-[4-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]propan-1-one', '2,2-dimethyl-1-{4-[2-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}propan-1-one', 'Z451078062', '2,2-dimethyl-1-{4-[2-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}propan-1-one', None]	340.189926	1.9580800000000005	positive	enamdisc	pluskal_enamine_5008_I14_id
USLPNURUEVCKRN-UHFFFAOYSA-N	USLPNURUEVCKRN	COc1cccc(C(=O)NC(CO)CC(C)C)c1	COc1cccc(C(=O)NC(CO)CC(C)C)c1	AKOS010497300	"['AKOS010497300' 'N-(1-hydroxy-4-methylpentan-2-yl)-3-methoxybenzamide'
 'Z799916726']"	251.152144	1.3148799999999998	both	enamdisc	pluskal_enamine_5008_I14_id
DGYMVXFIHNZBOE-UHFFFAOYSA-N	DGYMVXFIHNZBOE	O=C(Nc1ccccc1)c1cc(C(=O)Nc2cn3cnnc3cc2)ccc1	O=C(Nc1ccccc1)c1cc(C(=O)Nc2cn3cnnc3cc2)ccc1	Z2073608815	['Z2073608815', 'N1-phenyl-N3-{[1,2,4]triazolo[4,3-a]pyridin-6-yl}benzene-1,3-dicarboxamide', 'Z2073608815', 'N1-phenyl-N3-{[1,2,4]triazolo[4,3-a]pyridin-6-yl}benzene-1,3-dicarboxamide', None]	357.122575	2.14905	both	enamdisc	pluskal_enamine_5008_I14_id
CIXNHEVKLZVIHP-UHFFFAOYSA-N	CIXNHEVKLZVIHP	Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1	Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1	Z2032783883	['Z2032783883', 'N-cyclohexyl-2-[(2,4-dimethylfuran-3-yl)formamido]acetamide', 'Z2032783883', 'N-cyclohexyl-2-[(2,4-dimethylfuran-3-yl)formamido]acetamide', None]	278.163043	1.91101	both	enamdisc	pluskal_enamine_5008_I14_id
IUQKVOCVFINWTF-UHFFFAOYSA-N	IUQKVOCVFINWTF	COc1ccccc1CN(CC1CCCO1)C(=O)c1c2CCCCc2nn1C	COc1ccccc1CN(CC1CCCO1)C(=O)c1c2CCCCc2nn1C	Z1438684144	['Z1438684144', 'N-[(2-methoxyphenyl)methyl]-2-methyl-N-[(oxolan-2-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', 'Z1438684144', 'N-[(2-methoxyphenyl)methyl]-2-methyl-N-[(oxolan-2-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', None]	383.220892	2.4476500000000003	positive	enamdisc	pluskal_enamine_5008_I15_id
WFNWOQCCNOOAAE-UHFFFAOYSA-N	WFNWOQCCNOOAAE	N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1	N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1	AKOS026798095	['AKOS026798095', 'Z2059338019', 'N-(4-cyanophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide', 'AKOS026798095', 'N-(4-cyanophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide', None]	298.179361	2.12046	both	enamdisc	pluskal_enamine_5008_I15_id
OLXYZPYSSZMIKO-UHFFFAOYSA-N	OLXYZPYSSZMIKO	FC(F)c1nc2ccccc2c(N2CCOC(C(F)F)C2)n1	FC(F)c1nc2ccccc2c(N2CCOC(C(F)F)C2)n1	Z2010710117	['Z2010710117', '2-(difluoromethyl)-4-[2-(difluoromethyl)morpholin-4-yl]quinazoline', 'Z2010710117', '2-(difluoromethyl)-4-[2-(difluoromethyl)morpholin-4-yl]quinazoline', None]	315.099475	2.17396	positive	enamdisc	pluskal_enamine_5008_I15_id
SRRHCOFWZOVDTP-UHFFFAOYSA-N	SRRHCOFWZOVDTP	Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1	Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1	Z1590951962	['Z1590951962', 'N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide', 'Z1590951962', 'N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide', None]	340.189926	2.5033700000000003	both	enamdisc	pluskal_enamine_5008_I15_id
UILGXJUIZIJONZ-UHFFFAOYSA-N	UILGXJUIZIJONZ	CNCCC(=O)N1CCc2cc(OC)c(OC)cc2C1	CNCCC(=O)N1CCc2cc(OC)c(OC)cc2C1	AKOS010982269	['AKOS010982269', 'Z852427856', '1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-1-one', '1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(methylamino)propan-1-one', 'AKOS010982269', '1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(methylamino)propan-1-one', None]	278.163043	0.1637600000000003	positive	enamdisc	pluskal_enamine_5008_I15_id
UCFGLAJSELSVHR-UHFFFAOYSA-N	UCFGLAJSELSVHR	O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1	O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1	Z503780312	['Z503780312', '3-[(1H-imidazol-1-yl)methyl]-N-{4-[(1H-imidazol-1-yl)methyl]phenyl}benzamide', 'Z503780312', '3-[(1H-imidazol-1-yl)methyl]-N-{4-[(1H-imidazol-1-yl)methyl]phenyl}benzamide', None]	357.15896	2.883760000000001	both	enamdisc	pluskal_enamine_5008_I15_id
QCPZSPKYSDMBTB-UHFFFAOYSA-N	QCPZSPKYSDMBTB	COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1	COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1	Z2070001811	['Z2070001811', '1-(4-methoxypyridin-2-yl)-4-[2-(propan-2-yl)-1H-pyrrole-3-carbonyl]piperazine', 'Z2070001811', '1-(4-methoxypyridin-2-yl)-4-[2-(propan-2-yl)-1H-pyrrole-3-carbonyl]piperazine', None]	328.189926	1.5516599999999994	positive	enamdisc	pluskal_enamine_5008_I15_id
CBEJGWMJNDYYSR-UHFFFAOYSA-N	CBEJGWMJNDYYSR	Cc1c(C(=O)NCC2CCCO2)cc(C(C)C)o1	Cc1c(C(=O)NCC2CCCO2)cc(C(C)C)o1	Z2063870117	['Z2063870117', '2-methyl-N-[(oxolan-2-yl)methyl]-5-(propan-2-yl)furan-3-carboxamide', 'Z2063870117', '2-methyl-N-[(oxolan-2-yl)methyl]-5-(propan-2-yl)furan-3-carboxamide', None]	251.152144	2.456090000000001	positive	enamdisc	pluskal_enamine_5008_I15_id
OQZKQUGIUGZBHQ-UHFFFAOYSA-N	OQZKQUGIUGZBHQ	Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1	Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1	N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-methyl-2-[(4-methylphenyl)formamido]butanamide	['N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-methyl-2-[(4-methylphenyl)formamido]butanamide']	328.189926	1.8853	both	enamdisc	pluskal_enamine_5008_I16_id
DZYPJBCCMWCKIC-UHFFFAOYSA-N	DZYPJBCCMWCKIC	COCc1nn2CCCC(NC(=O)C(c3ccccc3)C3CC3)c2n1	COCc1nn2CCCC(NC(=O)C(c3ccccc3)C3CC3)c2n1	AKOS033424543	['AKOS033424543', 'Z1555070175', '2-cyclopropyl-N-[2-(methoxymethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-phenylacetamide', 'AKOS033424543', '2-cyclopropyl-N-[2-(methoxymethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-phenylacetamide', None]	340.189926	2.40527	positive	enamdisc	pluskal_enamine_5008_I16_id
UPAPZHLLVVGTQW-UHFFFAOYSA-N	UPAPZHLLVVGTQW	CN(Cc1ccn[nH]1)C(=O)CCC(=O)NC1CCCC1	CN(Cc1ccn[nH]1)C(=O)CCC(=O)NC1CCCC1	CHEMBL3474990	"['CHEMBL3474990', 'Z1517615456', ""N'-cyclopentyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)succinamide"", ""N'-cyclopentyl-N-methyl-N-[(1H-pyrazol-3-yl)methyl]butanediamide"", 'CHEMBL3474990', ""N'-cyclopentyl-N-methyl-N-[(1H-pyrazol-3-yl)methyl]butanediamide"", None]"	278.174276	1.1523899999999996	both	enamdisc	pluskal_enamine_5008_I16_id
QETSQOYOQHSIGM-UHFFFAOYSA-N	QETSQOYOQHSIGM	CC(CNC(=O)c1cocn1)CN1CCCCC1	CC(CNC(=O)c1cocn1)CN1CCCCC1	Z1128297564	['Z1128297564', 'N-[2-methyl-3-(piperidin-1-yl)propyl]-1,3-oxazole-4-carboxamide', 'Z1128297564', 'N-[2-methyl-3-(piperidin-1-yl)propyl]-1,3-oxazole-4-carboxamide', None]	251.163377	1.47169	positive	enamdisc	pluskal_enamine_5008_I16_id
OQUUYGXAQPYZSJ-UHFFFAOYSA-N	OQUUYGXAQPYZSJ	O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1	O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1	AKOS025616800	['AKOS025616800', 'Z1454992176', '1-(5-phenoxyfuran-2-carbonyl)piperidine-4-carboxylic acid', 'AKOS025616800', '1-(5-phenoxyfuran-2-carbonyl)piperidine-4-carboxylic acid', None]	315.110673	2.02917	both	enamdisc	pluskal_enamine_5008_I16_id
QUMBYYFIYSQJPY-UHFFFAOYSA-N	QUMBYYFIYSQJPY	COc1cc(C(NCc2cn(C(C)(C)C)nc2)c2nccn2C)cc(OC)c1	COc1cc(C(NCc2cn(C(C)(C)C)nc2)c2nccn2C)cc(OC)c1	Z635149656	['Z635149656', '[(1-tert-butyl-1H-pyrazol-4-yl)methyl][(3,5-dimethoxyphenyl)(1-methyl-1H-imidazol-2-yl)methyl]amine', 'Z635149656', '[(1-tert-butyl-1H-pyrazol-4-yl)methyl][(3,5-dimethoxyphenyl)(1-methyl-1H-imidazol-2-yl)methyl]amine', None]	383.232125	2.17905	positive	enamdisc	pluskal_enamine_5008_I16_id
VIFFUGZXZFJYQF-UHFFFAOYSA-N	VIFFUGZXZFJYQF	CC1(c2cc(F)c(F)cc2)CC1C(=O)NC1CC(NS(C)(=O)=O)C1	CC1(c2cc(F)c(F)cc2)CC1C(=O)NC1CC(NS(C)(=O)=O)C1	Z2014893121	['Z2014893121', '2-(3,4-difluorophenyl)-N-(3-methanesulfonamidocyclobutyl)-2-methylcyclopropane-1-carboxamide', 'Z2014893121', '2-(3,4-difluorophenyl)-N-(3-methanesulfonamidocyclobutyl)-2-methylcyclopropane-1-carboxamide', None]	358.11627	1.3840899999999996	both	enamdisc	pluskal_enamine_5008_I16_id
UKNFZXHLMLVBLM-UHFFFAOYSA-N	UKNFZXHLMLVBLM	CC(C)n1cnnc1CNC(=O)c1cc2c(cc1)CCCC2	CC(C)n1cnnc1CNC(=O)c1cc2c(cc1)CCCC2	Z1185513515	['Z1185513515', 'N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5,6,7,8-tetrahydronaphthalene-2-carboxamide', 'Z1185513515', 'N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5,6,7,8-tetrahydronaphthalene-2-carboxamide', None]	298.179361	2.4489600000000005	positive	enamdisc	pluskal_enamine_5008_I16_id
LXOYUGJGCIJXIY-UHFFFAOYSA-N	LXOYUGJGCIJXIY	CCCn1cc(CN2CCCN(C(=O)Nc3nnc(C4CC4)cc3)CC2)cn1	CCCn1cc(CN2CCCN(C(=O)Nc3nnc(C4CC4)cc3)CC2)cn1	Z1580175884	['Z1580175884', 'N-(6-cyclopropylpyridazin-3-yl)-4-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane-1-carboxamide', 'Z1580175884', 'N-(6-cyclopropylpyridazin-3-yl)-4-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane-1-carboxamide', None]	383.243359	2.2102699999999995	positive	enamdisc	pluskal_enamine_5008_I17_id
CTNLSIFYCKQSJT-UHFFFAOYSA-N	CTNLSIFYCKQSJT	CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1	CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1	AKOS011499122	['AKOS011499122', 'Z963575026', '3-{1-[2-(2,2-dimethylpropanamido)acetyl]piperidin-4-yl}propanoic acid', 'AKOS011499122', '3-{1-[2-(2,2-dimethylpropanamido)acetyl]piperidin-4-yl}propanoic acid', None]	298.189257	1.2520999999999998	both	enamdisc	pluskal_enamine_5008_I17_id
XUANQAJYNWHOLW-UHFFFAOYSA-N	XUANQAJYNWHOLW	Cc1nn(C)c(CN2CCC(CCC(=O)O)C2)c1	Cc1nn(C)c(CN2CCC(CCC(=O)O)C2)c1	AKOS020299823	['AKOS020299823', 'Z1470854568', '3-[1-[(2,5-Dimethylpyrazol-3-yl)methyl]pyrrolidin-3-yl]propanoic acid', '3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}propanoic acid', 'AKOS020299823', '3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}propanoic acid', None]	251.163377	1.3057999999999998	positive	enamdisc	pluskal_enamine_5008_I17_id
NDFNRYZQWSZNSN-UHFFFAOYSA-N	NDFNRYZQWSZNSN	Cc1c(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cnn1C	Cc1c(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cnn1C	Z1526760945	['Z1526760945', '1-(4-Benzoylpiperazin-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one', '1-(4-benzoylpiperazin-1-yl)-3-(1,5-dimethyl-1H-pyrazol-4-yl)propan-1-one', 'Z1526760945', '1-(4-benzoylpiperazin-1-yl)-3-(1,5-dimethyl-1H-pyrazol-4-yl)propan-1-one', None]	340.189926	1.48159	positive	enamdisc	pluskal_enamine_5008_I17_id
VYKSUCHDLALCFD-UHFFFAOYSA-N	VYKSUCHDLALCFD	COc1ccccc1N1CCC(NC(=O)c2cn(C)c(=O)[nH]c2=O)CC1	COc1ccccc1N1CCC(NC(=O)c2cn(C)c(=O)[nH]c2=O)CC1	AKOS034728977	['AKOS034728977', 'Z955716996', 'N-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide', 'AKOS034728977', 'N-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide', None]	358.164105	1.38305	positive	enamdisc	pluskal_enamine_5008_I17_id
ITNSIUNUKNOKKB-UHFFFAOYSA-N	ITNSIUNUKNOKKB	CC(C)(C)n1cc(C(=O)NS(=O)(=O)C2CCCOC2)cn1	CC(C)(C)n1cc(C(=O)NS(=O)(=O)C2CCCOC2)cn1	1-tert-butyl-N-(oxane-3-sulfonyl)-1H-pyrazole-4-carboxamide	['1-tert-butyl-N-(oxane-3-sulfonyl)-1H-pyrazole-4-carboxamide']	315.125277	0.8219899999999998	both	enamdisc	pluskal_enamine_5008_I17_id
DQCLEBPBMZILRV-UHFFFAOYSA-N	DQCLEBPBMZILRV	Cn1nc2CCCCc2c1C(=O)N1CCCC(Cn2ccnn2)C1	Cn1nc2CCCCc2c1C(=O)N1CCCC(Cn2ccnn2)C1	Z1499610519	['Z1499610519', '2-methyl-3-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole', 'Z1499610519', '2-methyl-3-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole', None]	328.201159	1.27867	positive	enamdisc	pluskal_enamine_5008_I17_id
ISRLGBURWVSYDB-UHFFFAOYSA-N	ISRLGBURWVSYDB	Cc1c(C)cc(S(=O)(=O)NC(=O)c2ccco2)cc1	Cc1c(C)cc(S(=O)(=O)NC(=O)c2ccco2)cc1	Z56676970	['Z56676970', 'N-(3,4-dimethylbenzenesulfonyl)furan-2-carboxamide', 'Z56676970', 'N-(3,4-dimethylbenzenesulfonyl)furan-2-carboxamide', None]	279.056529	1.743	both	enamdisc	pluskal_enamine_5008_I17_id
BTNSGEFDKKPCJF-UHFFFAOYSA-N	BTNSGEFDKKPCJF	O=C(CCc1nc2ccccc2cc1)Nc1c2[nH]ccc2ccc1	O=C(CCc1nc2ccccc2cc1)Nc1c2[nH]ccc2ccc1	Z2198321173	['Z2198321173', 'N-(1H-indol-7-yl)-3-(quinolin-2-yl)propanamide', 'Z2198321173', 'N-(1H-indol-7-yl)-3-(quinolin-2-yl)propanamide', None]	315.137162	2.995240000000001	both	enamdisc	pluskal_enamine_5008_I18_id
YNIKXKGLBRMZIA-UHFFFAOYSA-N	YNIKXKGLBRMZIA	N#Cc1cc(S(=O)(=O)NC(=O)C2CCCC2)cnc1	N#Cc1cc(S(=O)(=O)NC(=O)C2CCCC2)cnc1	Z2209134825	['Z2209134825', 'N-[(5-cyanopyridin-3-yl)sulfonyl]cyclopentanecarboxamide', 'Z2209134825', 'N-[(5-cyanopyridin-3-yl)sulfonyl]cyclopentanecarboxamide', None]	279.067762	0.7856599999999996	negative	enamdisc	pluskal_enamine_5008_I18_id
RRTRCMRVBLENAR-UHFFFAOYSA-N	RRTRCMRVBLENAR	CC(Oc1c(Cl)cc(Br)cc1)c1noc(-c2nn(C)nn2)n1	CC(Oc1c(Cl)cc(Br)cc1)c1noc(-c2nn(C)nn2)n1	5-{3-[1-(4-bromo-2-chlorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}-2-methyl-2H-1,2,3,4-tetrazole	['5-{3-[1-(4-bromo-2-chlorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}-2-methyl-2H-1,2,3,4-tetrazole']	383.973713	1.91886	missing	enamdisc	pluskal_enamine_5008_I18_id
HWOLPFYGNNISHM-UHFFFAOYSA-N	HWOLPFYGNNISHM	CN1CCN(C(=O)c2cc(-n3ccnn3)cnc2)C2(CCCCC2)C1	CN1CCN(C(=O)c2cc(-n3ccnn3)cnc2)C2(CCCCC2)C1	4-methyl-1-[5-(1H-1,2,3-triazol-1-yl)pyridine-3-carbonyl]-1,4-diazaspiro[5.5]undecane	['4-methyl-1-[5-(1H-1,2,3-triazol-1-yl)pyridine-3-carbonyl]-1,4-diazaspiro[5.5]undecane']	340.201159	1.5080799999999988	positive	enamdisc	pluskal_enamine_5008_I18_id
LNXDRDXSGYPVGY-UHFFFAOYSA-N	LNXDRDXSGYPVGY	Cc1cc(N2CCN(C(=O)c3ccnn3C)CC2)nc(C(C)C)n1	Cc1cc(N2CCN(C(=O)c3ccnn3C)CC2)nc(C(C)C)n1	Z915763716	['Z915763716', '[4-(6-Methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone', '4-methyl-6-[4-(1-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-(propan-2-yl)pyrimidine', 'Z915763716', '4-methyl-6-[4-(1-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-(propan-2-yl)pyrimidine', None]	328.201159	1.0595799999999995	positive	enamdisc	pluskal_enamine_5008_I18_id
BYQXXHKNIOTHCP-UHFFFAOYSA-N	BYQXXHKNIOTHCP	NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2	NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2	MLS000708227	"['MLS000708227' 'CHEMBL1413997' 'HMS1687G19' 'HMS2704J19'
 '2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetamide'
 'AKOS000563110' 'SMR000287694' 'EU-0079392' 'UNM000000649501'
 'SR-01000500048' 'SR-01000500048-1' 'Z3210774241']"	299.109233	2.0023500000000003	positive	enamdisc	pluskal_enamine_5008_I18_id
BPRMMYIMFIZGAF-UHFFFAOYSA-N	BPRMMYIMFIZGAF	Cc1c(C(=O)N2CCC(Cc3nc4ccccc4[nH]3)CC2)ccc(C#N)c1	Cc1c(C(=O)N2CCC(Cc3nc4ccccc4[nH]3)CC2)ccc(C#N)c1	AKOS031941816	['AKOS031941816', 'Z2227074951', '4-{4-[(1H-1,3-benzodiazol-2-yl)methyl]piperidine-1-carbonyl}-3-methylbenzonitrile', 'AKOS031941816', '4-{4-[(1H-1,3-benzodiazol-2-yl)methyl]piperidine-1-carbonyl}-3-methylbenzonitrile', None]	358.179361	3.190640000000002	both	enamdisc	pluskal_enamine_5008_I18_id
LKHVDGDHTBHRCE-UHFFFAOYSA-N	LKHVDGDHTBHRCE	CC(C)(C)c1noc(CCC(=O)N2CCCC2)n1	CC(C)(C)c1noc(CCC(=O)N2CCCC2)n1	Z391932656	['Z391932656', '3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(pyrrolidin-1-yl)propan-1-one', 'Z391932656', '3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(pyrrolidin-1-yl)propan-1-one', None]	251.163377	1.81268	positive	enamdisc	pluskal_enamine_5008_I18_id
ADFBKLLXFBUXNH-UHFFFAOYSA-N	ADFBKLLXFBUXNH	CCc1c(NCc2ncnn2-c2ccccc2)cnn1-c1ccccc1C	CCc1c(NCc2ncnn2-c2ccccc2)cnn1-c1ccccc1C	Z2179181387	['Z2179181387', '5-ethyl-1-(2-methylphenyl)-N-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazol-4-amine', 'Z2179181387', '5-ethyl-1-(2-methylphenyl)-N-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazol-4-amine', None]	358.190595	3.011160000000001	positive	enamdisc	pluskal_enamine_5008_I19_id
FLZCAKHLPSEVIV-UHFFFAOYSA-N	FLZCAKHLPSEVIV	CN(C)C1CCCN(CC(=O)NCCc2c3ncccc3ccc2)C1	CN(C)C1CCCN(CC(=O)NCCc2c3ncccc3ccc2)C1	Z1176557670	['Z1176557670', '2-[3-(dimethylamino)piperidin-1-yl]-N-[2-(quinolin-8-yl)ethyl]acetamide', 'Z1176557670', '2-[3-(dimethylamino)piperidin-1-yl]-N-[2-(quinolin-8-yl)ethyl]acetamide', None]	340.226312	1.4363700000000008	positive	enamdisc	pluskal_enamine_5008_I19_id
JKEUTYXFJGZCRX-UHFFFAOYSA-N	JKEUTYXFJGZCRX	Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1	Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1	Z1675090807	['Z1675090807', 'N-(3-methyl-5-phenyl-1,2-oxazol-4-yl)-2-oxopiperidine-4-carboxamide', 'Z1675090807', 'N-(3-methyl-5-phenyl-1,2-oxazol-4-yl)-2-oxopiperidine-4-carboxamide', None]	299.126991	1.2993800000000002	both	enamdisc	pluskal_enamine_5008_I19_id
VRUHRWVEVWYTCJ-UHFFFAOYSA-N	VRUHRWVEVWYTCJ	CC(=O)N1CCN(c2c3cnn(C)c3ncn2)CC12CCCCC2	CC(=O)N1CCN(c2c3cnn(C)c3ncn2)CC12CCCCC2	1-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazaspiro[5.5]undecan-1-yl)ethan-1-one	['1-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazaspiro[5.5]undecan-1-yl)ethan-1-one']	328.201159	0.9256699999999998	positive	enamdisc	pluskal_enamine_5008_I19_id
NHHVWRUHEKCIDN-UHFFFAOYSA-N	NHHVWRUHEKCIDN	CS(=O)(=O)c1cc2c(cc1)CCCN2C(=O)c1ncc(C(F)(F)F)cc1	CS(=O)(=O)c1cc2c(cc1)CCCN2C(=O)c1ncc(C(F)(F)F)cc1	7-methanesulfonyl-1-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,2,3,4-tetrahydroquinoline	['7-methanesulfonyl-1-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,2,3,4-tetrahydroquinoline']	384.075548	2.4441500000000005	positive	enamdisc	pluskal_enamine_5008_I19_id
IPWQZCNGITUECH-UHFFFAOYSA-N	IPWQZCNGITUECH	c1cc(-c2noc(C3CC3)n2)cc(-n2ccnc2)c1	c1cc(-c2noc(C3CC3)n2)cc(-n2ccnc2)c1	Z1684897689	['Z1684897689', '5-cyclopropyl-3-[3-(1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole', 'Z1684897689', '5-cyclopropyl-3-[3-(1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole', None]	252.101111	2.17496	positive	enamdisc	pluskal_enamine_5008_I19_id
RBUHDBQNTBSQOT-PBINXNQUSA-N	RBUHDBQNTBSQOT	O=C1NC(=O)C2CN(C(=O)NCC3CCCCC3(F)F)CC12	O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12	(3aR,6aS)-N-[(2,2-difluorocyclohexyl)methyl]-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide	['(3aR,6aS)-N-[(2,2-difluorocyclohexyl)methyl]-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide']	315.139448	0.7258999999999991	both	enamdisc	pluskal_enamine_5008_I19_id
OWXXIDYEZZCTBP-UHFFFAOYSA-N	OWXXIDYEZZCTBP	CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3	CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3	F5772-9521	"['F5772-9521', 'Z3251316378', ""1-([1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6-yl)-3-isopropylurea"", '1-{4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0,3,7]dodeca-1,3(7),8,11-tetraen-11-yl}-3-(propan-2-yl)urea', 'F5772-9521', '1-{4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0,3,7]dodeca-1,3(7),8,11-tetraen-11-yl}-3-(propan-2-yl)urea', None]"	279.067762	0.82105	both	enamdisc	pluskal_enamine_5008_I19_id
ULWVGOQZDFWONK-UHFFFAOYSA-N	ULWVGOQZDFWONK	CC(=O)N1CC2(C1)C(C(=O)NC(C)(C)CC(C)(C)C)CCS2(=O)=O	CC(=O)N1CC2(C1)C(C(=O)NC(C)(C)CC(C)(C)C)CCS2(=O)=O	2-acetyl-5,5-dioxo-N-(2,4,4-trimethylpentan-2-yl)-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxamide	['2-acetyl-5,5-dioxo-N-(2,4,4-trimethylpentan-2-yl)-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxamide']	358.192628	1.352999999999999	both	enamdisc	pluskal_enamine_5008_I20_id
DIGPZUKDSCFEKB-JTQLQIEISA-N	DIGPZUKDSCFEKB	CN(C)c1cccc(C(=O)NC(CO)C(=O)O)c1	CN(C)c1cccc(C(=O)N[C@@H](CO)C(=O)O)c1	(2S)-2-{[3-(dimethylamino)phenyl]formamido}-3-hydroxypropanoic acid	['(2S)-2-{[3-(dimethylamino)phenyl]formamido}-3-hydroxypropanoic acid']	252.111007	-0.50742	both	enamdisc	pluskal_enamine_5008_I20_id
UGHKPNQJZJLODE-UHFFFAOYSA-N	UGHKPNQJZJLODE	NC(=O)c1ncc(C(=O)N2CCCC(c3ncc[nH]3)C2)cc1	NC(=O)c1ncc(C(=O)N2CCCC(c3ncc[nH]3)C2)cc1	Z1081913592	"['Z1081913592'
 '5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carboxamide']"	299.138225	0.7592699999999994	both	enamdisc	pluskal_enamine_5008_I20_id
LPYHKKYKMHEDND-UHFFFAOYSA-N	LPYHKKYKMHEDND	O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1	O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1	Z1335058293	['Z1335058293', '2-{8-azabicyclo[3.2.1]octan-3-yl}-N-[4-(cyclopentyloxy)phenyl]acetamide', 'Z1335058293', '2-{8-azabicyclo[3.2.1]octan-3-yl}-N-[4-(cyclopentyloxy)phenyl]acetamide', None]	328.215078	3.024180000000001	positive	enamdisc	pluskal_enamine_5008_I20_id
REZWXTRFRALTRQ-UHFFFAOYSA-N	REZWXTRFRALTRQ	Cc1c(C)cc(S(=O)(=O)Cc2nnc(C)n2C)cc1	Cc1c(C)cc(S(=O)(=O)Cc2nnc(C)n2C)cc1	Z1583262602	['Z1583262602', '3-[(3,4-dimethylbenzenesulfonyl)methyl]-4,5-dimethyl-4H-1,2,4-triazole', 'Z1583262602', '3-[(3,4-dimethylbenzenesulfonyl)methyl]-4,5-dimethyl-4H-1,2,4-triazole', None]	279.104148	1.38741	positive	enamdisc	pluskal_enamine_5008_I20_id
RMGFROBDRAIKPK-UHFFFAOYSA-N	RMGFROBDRAIKPK	Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1	Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1	AKOS033959709	['AKOS033959709', 'Z2626384625', '1-methyl-N-[[1-[5-(1,2-oxazol-3-yl)-1,3-oxazole-4-carbonyl]piperidin-4-yl]methyl]pyrazole-4-carboxamide', '1-methyl-N-({1-[5-(1,2-oxazol-3-yl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}methyl)-1H-pyrazole-4-carboxamide', 'AKOS033959709', '1-methyl-N-({1-[5-(1,2-oxazol-3-yl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}methyl)-1H-pyrazole-4-carboxamide', None]	384.154603	0.8558599999999994	both	enamdisc	pluskal_enamine_5008_I20_id
UBNYHXYAWSLJMW-UHFFFAOYSA-N	UBNYHXYAWSLJMW	CC(C)c1ccccc1NC(=O)CN1CCC(Cc2cn(C)nc2)C1	CC(C)c1ccccc1NC(=O)CN1CCC(Cc2cn(C)nc2)C1	AKOS033256884	['AKOS033256884', 'Z1320209517', '2-{3-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-1-yl}-N-[2-(propan-2-yl)phenyl]acetamide', 'AKOS033256884', '2-{3-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-1-yl}-N-[2-(propan-2-yl)phenyl]acetamide', None]	340.226312	2.5565700000000007	positive	enamdisc	pluskal_enamine_5008_I20_id
DKOAYDPESFJHEN-UHFFFAOYSA-N	DKOAYDPESFJHEN	CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1	CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1	CHEMBL4965629	['CHEMBL4965629', 'Z2959163479', '4-(difluoromethyl)-3-fluoro-N-[2-(oxan-4-yl)propan-2-yl]benzamide', 'CHEMBL4965629', '4-(difluoromethyl)-3-fluoro-N-[2-(oxan-4-yl)propan-2-yl]benzamide', None]	315.144614	3.5888800000000023	negative	enamdisc	pluskal_enamine_5008_I20_id
KVXKMMUMBBJWHQ-UHFFFAOYSA-N	KVXKMMUMBBJWHQ	Cc1c(CCNC(=O)N2CCOC(c3ccco3)C2)ccnc1	Cc1c(CCNC(=O)N2CCOC(c3ccco3)C2)ccnc1	AKOS033389207	['AKOS033389207', 'Z1515313696', '2-(furan-2-yl)-N-[2-(3-methylpyridin-4-yl)ethyl]morpholine-4-carboxamide', 'AKOS033389207', '2-(furan-2-yl)-N-[2-(3-methylpyridin-4-yl)ethyl]morpholine-4-carboxamide', None]	315.158292	2.14449	both	enamdisc	pluskal_enamine_5008_I21_id
TXPWGXWLHBYJKS-UHFFFAOYSA-N	TXPWGXWLHBYJKS	O=C(NCCn1ccnc1)N1CCCC(CO)C1	O=C(NCCn1ccnc1)N1CCCC(CO)C1	Z448383390	['Z448383390', '3-(hydroxymethyl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide', 'Z448383390', '3-(hydroxymethyl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide', None]	252.158626	0.2969999999999997	both	enamdisc	pluskal_enamine_5008_I21_id
HPELJSBSAQPFKY-UHFFFAOYSA-N	HPELJSBSAQPFKY	COc1c(OC)cc(-c2cn(Cc3c(C)cn[nH]3)nn2)cc1	COc1c(OC)cc(-c2cn(Cc3c(C)cn[nH]3)nn2)cc1	4-(3,4-dimethoxyphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]-1H-1,2,3-triazole	['4-(3,4-dimethoxyphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]-1H-1,2,3-triazole']	299.138225	0.6278599999999994	both	enamdisc	pluskal_enamine_5008_I21_id
AVCKWPZOPHMAMY-UHFFFAOYSA-N	AVCKWPZOPHMAMY	CCC1COCCN1CCOc1cccc(C(=O)O)c1	CCC1COCCN1CCOc1cccc(C(=O)O)c1	AKOS009626818	"['AKOS009626818' '3-[2-(3-ethylmorpholin-4-yl)ethoxy]benzoic acid'
 'Z440616026']"	279.147058	1.35728	both	enamdisc	pluskal_enamine_5008_I21_id
OCWXQAAAZTVSTA-UHFFFAOYSA-N	OCWXQAAAZTVSTA	Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1	Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1	Z2224530340	['Z2224530340', '9-(4-bromo-1-methyl-1H-pyrazole-3-carbonyl)-2,6-dioxa-9-azaspiro[4.5]decane', 'Z2224530340', '9-(4-bromo-1-methyl-1H-pyrazole-3-carbonyl)-2,6-dioxa-9-azaspiro[4.5]decane', None]	329.037503	0.75939	positive	enamdisc	pluskal_enamine_5008_I21_id
NGGMFSVZROSEGZ-UHFFFAOYSA-N	NGGMFSVZROSEGZ	COCCn1ccc(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)n1	COCCn1ccc(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)n1	AKOS034790225	['AKOS034790225', 'Z997563162', '1-(3,5-dimethylbenzoyl)-N-[1-(2-methoxyethyl)pyrazol-3-yl]piperidine-3-carboxamide', '1-(3,5-dimethylbenzoyl)-N-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidine-3-carboxamide', 'AKOS034790225', '1-(3,5-dimethylbenzoyl)-N-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidine-3-carboxamide', None]	384.216141	2.0925	positive	enamdisc	pluskal_enamine_5008_I21_id
PCLNHBHYWBBWGA-UHFFFAOYSA-N	PCLNHBHYWBBWGA	Cc1c(Cl)ccc(S(=O)(=O)Nc2ccnn2C2CCOC2)c1	Cc1c(Cl)ccc(S(=O)(=O)Nc2ccnn2C2CCOC2)c1	AKOS034115281	['AKOS034115281', 'Z2996251630', '4-chloro-3-methyl-N-[2-(oxolan-3-yl)pyrazol-3-yl]benzenesulfonamide', '4-chloro-3-methyl-N-[1-(oxolan-3-yl)-1H-pyrazol-5-yl]benzene-1-sulfonamide', 'AKOS034115281', '4-chloro-3-methyl-N-[1-(oxolan-3-yl)-1H-pyrazol-5-yl]benzene-1-sulfonamide', None]	341.06009	2.06379	negative	enamdisc	pluskal_enamine_5008_I21_id
HSLOVJNMSVLNAR-UHFFFAOYSA-N	HSLOVJNMSVLNAR	CCOc1ccccc1C(=O)N1CCN(Cc2nc(C(C)C)no2)CC1	CCOc1ccccc1C(=O)N1CCN(Cc2nc(C(C)C)no2)CC1	Z644700552	['Z644700552', '1-(2-ethoxybenzoyl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine', 'Z644700552', '1-(2-ethoxybenzoyl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine', None]	358.200491	1.92316	positive	enamdisc	pluskal_enamine_5008_I21_id
CWSSEICFNKXPJB-UHFFFAOYSA-N	CWSSEICFNKXPJB	CC(Cc1c(Cl)cc(Cl)cc1)NC(=O)N1CCNC(=O)C1	CC(Cc1c(Cl)cc(Cl)cc1)NC(=O)N1CCNC(=O)C1	Z1018215354	['Z1018215354', 'N-[1-(2,4-dichlorophenyl)propan-2-yl]-3-oxopiperazine-1-carboxamide', 'Z1018215354', 'N-[1-(2,4-dichlorophenyl)propan-2-yl]-3-oxopiperazine-1-carboxamide', None]	329.069782	2.01109	both	enamdisc	pluskal_enamine_5008_I22_id
AQXXOWOSRRAPMC-UHFFFAOYSA-N	AQXXOWOSRRAPMC	CCCNC(=O)C1CCCN(C(=O)c2c(C)ocn2)C1	CCCNC(=O)C1CCCN(C(=O)c2c(C)ocn2)C1	Z1023317304	['Z1023317304', '1-(5-methyl-1,3-oxazole-4-carbonyl)-N-propylpiperidine-3-carboxamide', 'Z1023317304', '1-(5-methyl-1,3-oxazole-4-carbonyl)-N-propylpiperidine-3-carboxamide', None]	279.158292	1.252	positive	enamdisc	pluskal_enamine_5008_I22_id
NFOWZWXLGIPAPT-CQSZACIVSA-N	NFOWZWXLGIPAPT	CCOc1nc(NC2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)ncc1	CCOc1nc(N[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)ncc1	Z3685961708	['Z3685961708', '4-[(3R)-3-[(4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide', 'Z3685961708', '4-[(3R)-3-[(4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide', None]	385.222623	0.2869800000000018	positive	enamdisc	pluskal_enamine_5008_I22_id
KJFSSDVIBBWJTB-UHFFFAOYSA-N	KJFSSDVIBBWJTB	CCC(NC(=O)c1c(C)n(C)nc1)c1cc2c(cc1)OCCO2	CCC(NC(=O)c1c(C)n(C)nc1)c1cc2c(cc1)OCCO2	Z775905470	['Z775905470', 'N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,5-dimethyl-1H-pyrazole-4-carboxamide', 'Z775905470', 'N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,5-dimethyl-1H-pyrazole-4-carboxamide', None]	315.158292	1.29187	positive	enamdisc	pluskal_enamine_5008_I22_id
GMVNPBNCVCLRQH-UHFFFAOYSA-N	GMVNPBNCVCLRQH	CC(CNC(=O)c1cc2c(cc1)N(C)CCC(=O)N2)N1CCCCC1=O	CC(CNC(=O)c1cc2c(cc1)N(C)CCC(=O)N2)N1CCCCC1=O	AKOS031431041	['AKOS031431041', 'Z1820640112', '1-methyl-4-oxo-N-[2-(2-oxopiperidin-1-yl)propyl]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxamide', 'AKOS031431041', '1-methyl-4-oxo-N-[2-(2-oxopiperidin-1-yl)propyl]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxamide', None]	358.200491	0.7798700000000007	both	enamdisc	pluskal_enamine_5008_I22_id
BHNIJTCZGZXMQV-UHFFFAOYSA-N	BHNIJTCZGZXMQV	CCc1noc(CN(C)C(=O)c2c3[nH]ncc3cc(C)c2)n1	CCc1noc(CN(C)C(=O)c2c3[nH]ncc3cc(C)c2)n1	Z1102443831	['Z1102443831', 'N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,5-dimethyl-2H-indazole-7-carboxamide', 'Z1102443831', 'N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,5-dimethyl-2H-indazole-7-carboxamide', None]	299.138225	1.4416599999999995	positive	enamdisc	pluskal_enamine_5008_I22_id
DEWWPONINIPDIS-SECBINFHSA-N	DEWWPONINIPDIS	COc1c(Cl)cc(NC(=O)C2CC2(C)C)cc1	COc1c(Cl)cc(NC(=O)[C@H]2CC2(C)C)cc1	AKOS034796734	"['AKOS034796734' 'Z1505731127'
 '(1S)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide']"	253.086956	2.4901800000000005	both	enamdisc	pluskal_enamine_5008_I22_id
DXOPSCOKOHDMSH-UHFFFAOYSA-N	DXOPSCOKOHDMSH	CN(CCO)C(=O)C1(c2cc(Br)ccc2)CCOCC1	CN(CCO)C(=O)C1(c2cc(Br)ccc2)CCOCC1	4-(3-bromophenyl)-N-(2-hydroxyethyl)-N-methyloxane-4-carboxamide	['4-(3-bromophenyl)-N-(2-hydroxyethyl)-N-methyloxane-4-carboxamide']	341.062656	1.89329	missing	enamdisc	pluskal_enamine_5008_I22_id
YBJBBTYJNBYHCD-UHFFFAOYSA-N	YBJBBTYJNBYHCD	Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1	Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1	Z1474294666	['Z1474294666', 'N-(2,6-dioxopiperidin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide', 'Z1474294666', 'N-(2,6-dioxopiperidin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide', None]	329.083412	1.16408	both	enamdisc	pluskal_enamine_5008_J3_id
HTDOMAVBQAIEIU-UHFFFAOYSA-N	HTDOMAVBQAIEIU	CCn1cc(S(=O)(=O)N(C)c2cccc(C)n2)cn1	CCn1cc(S(=O)(=O)N(C)c2cccc(C)n2)cn1	1-ethyl-N-methyl-N-(6-methylpyridin-2-yl)-1H-pyrazole-4-sulfonamide	['1-ethyl-N-methyl-N-(6-methylpyridin-2-yl)-1H-pyrazole-4-sulfonamide']	280.099397	0.88819	positive	enamdisc	pluskal_enamine_5008_J3_id
SJRLQQQJEMWSKU-UHFFFAOYSA-N	SJRLQQQJEMWSKU	CC(NC(=O)Nc1nnc(C2CCCO2)s1)c1cc(C(F)(F)F)ccc1	CC(NC(=O)Nc1nnc(C2CCCO2)s1)c1cc(C(F)(F)F)ccc1	Z2844592413	['Z2844592413', '3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{1-[3-(trifluoromethyl)phenyl]ethyl}urea', 'Z2844592413', '3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{1-[3-(trifluoromethyl)phenyl]ethyl}urea', None]	386.102431	3.746360000000002	both	enamdisc	pluskal_enamine_5008_J3_id
VYKKQSGGSHAUQE-ZDUSSCGKSA-N	VYKKQSGGSHAUQE	CCCc1c(NC(=O)NC(CCC)C(N)=O)cnn1-c1nccc(C)c1	CCCc1c(NC(=O)N[C@@H](CCC)C(N)=O)cnn1-c1nccc(C)c1	(2S)-2-({[1-(4-methylpyridin-2-yl)-5-propyl-1H-pyrazol-4-yl]carbamoyl}amino)pentanamide	['(2S)-2-({[1-(4-methylpyridin-2-yl)-5-propyl-1H-pyrazol-4-yl]carbamoyl}amino)pentanamide']	358.211724	1.62368	both	enamdisc	pluskal_enamine_5008_J3_id
CMNLYMLFSNJOTL-UHFFFAOYSA-N	CMNLYMLFSNJOTL	CC1Cc2ccccc2N1C(=O)CCCN1C(=O)CN(C)C1=O	CC1Cc2ccccc2N1C(=O)CCCN1C(=O)CN(C)C1=O	AKOS017134402	['AKOS017134402', 'Z89291258', '1-Methyl-3-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]imidazolidine-2,4-dione', '1-methyl-3-[4-(2-methyl-2,3-dihydro-1H-indol-1-yl)-4-oxobutyl]imidazolidine-2,4-dione', 'AKOS017134402', '1-methyl-3-[4-(2-methyl-2,3-dihydro-1H-indol-1-yl)-4-oxobutyl]imidazolidine-2,4-dione', None]	315.158292	1.20308	positive	enamdisc	pluskal_enamine_5008_J3_id
YTORJCCOFFIEKG-UHFFFAOYSA-N	YTORJCCOFFIEKG	O=C(Cc1cccs1)NCc1cc(-n2ccc(C(=O)O)n2)ccc1	O=C(Cc1cccs1)NCc1cc(-n2ccc(C(=O)O)n2)ccc1	Z1956078778	['Z1956078778', '1-(3-{[2-(thiophen-2-yl)acetamido]methyl}phenyl)-1H-pyrazole-3-carboxylic acid', 'Z1956078778', '1-(3-{[2-(thiophen-2-yl)acetamido]methyl}phenyl)-1H-pyrazole-3-carboxylic acid', None]	341.083412	2.13676	both	enamdisc	pluskal_enamine_5008_J3_id
WCMPBWGRTIRIMW-UHFFFAOYSA-N	WCMPBWGRTIRIMW	O=C(CC1CCCC(=O)N1)Nc1cn(-c2ccccc2)nn1	O=C(CC1CCCC(=O)N1)Nc1cn(-c2ccccc2)nn1	Z3093475590	['Z3093475590', '2-(6-oxopiperidin-2-yl)-N-(1-phenyl-1H-1,2,3-triazol-4-yl)acetamide', 'Z3093475590', '2-(6-oxopiperidin-2-yl)-N-(1-phenyl-1H-1,2,3-triazol-4-yl)acetamide', None]	299.138225	0.6939799999999995	positive	enamdisc	pluskal_enamine_5008_J3_id
OWYQEGYQUXGLOM-UHFFFAOYSA-N	OWYQEGYQUXGLOM	O=C(COc1ccc(F)cc1)N1CCCC1CO	O=C(COc1ccc(F)cc1)N1CCCC1CO	AKOS010671548	['AKOS010671548', 'Z817026636', '2-(4-fluorophenoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone', '2-(4-fluorophenoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one', 'AKOS010671548', '2-(4-fluorophenoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one', None]	253.111422	0.72539	positive	enamdisc	pluskal_enamine_5008_J3_id
YKAOWMNTBPBWQD-UHFFFAOYSA-N	YKAOWMNTBPBWQD	CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1	CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1	Z370030754	['Z370030754', 'N-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-4-phenylpiperidine-1-carboxamide', 'Z370030754', 'N-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-4-phenylpiperidine-1-carboxamide', None]	358.236876	1.7312900000000009	both	enamdisc	pluskal_enamine_5008_J4_id
KLUICKAWWIGDCB-UHFFFAOYSA-N	KLUICKAWWIGDCB	O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2	O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2	AKOS026903169	['AKOS026903169', 'Z2179558845', '2-(1-{bicyclo[2.2.1]hept-5-en-2-yl}-N-(2-phenylethyl)formamido)acetic acid', 'AKOS026903169', '2-(1-{bicyclo[2.2.1]hept-5-en-2-yl}-N-(2-phenylethyl)formamido)acetic acid', None]	299.152144	2.2997900000000007	both	enamdisc	pluskal_enamine_5008_J4_id
DXKKYXRSSLAAHW-UHFFFAOYSA-N	DXKKYXRSSLAAHW	CC(NC(=O)C1CCN(c2ncc(C#N)cc2)CC1)c1cc(F)c(Cl)cc1	CC(NC(=O)C1CCN(c2ncc(C#N)cc2)CC1)c1cc(F)c(Cl)cc1	Z1555535540	['Z1555535540', 'N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(5-cyanopyridin-2-yl)piperidine-4-carboxamide', 'Z1555535540', 'N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(5-cyanopyridin-2-yl)piperidine-4-carboxamide', None]	386.130967	3.3495500000000025	both	enamdisc	pluskal_enamine_5008_J4_id
WMWWEMMIWBCGNZ-UHFFFAOYSA-N	WMWWEMMIWBCGNZ	CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1	CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1	Z1498548182	['Z1498548182', '3-methyl-N-[2-methyl-3-(thiophen-2-yl)propyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z1498548182', '3-methyl-N-[2-methyl-3-(thiophen-2-yl)propyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	329.119798	2.898750000000001	both	enamdisc	pluskal_enamine_5008_J4_id
IXCMDAVKOFJIMK-UHFFFAOYSA-N	IXCMDAVKOFJIMK	O=C(NCC1CC1)c1cc(-c2c[nH]c3ccccc23)n[nH]1	O=C(NCC1CC1)c1cc(-c2c[nH]c3ccccc23)n[nH]1	Z2904824195	['Z2904824195', 'N-(cyclopropylmethyl)-5-(1H-indol-3-yl)-1H-pyrazole-3-carboxamide', 'Z2904824195', 'N-(cyclopropylmethyl)-5-(1H-indol-3-yl)-1H-pyrazole-3-carboxamide', None]	280.132411	1.83465	both	enamdisc	pluskal_enamine_5008_J4_id
QVGKTOORSINYAP-UHFFFAOYSA-N	QVGKTOORSINYAP	CNC(=O)C1CCCCN1C(=O)CCc1nc2ccccc2o1	CNC(=O)C1CCCCN1C(=O)CCc1nc2ccccc2o1	Z367280428	['Z367280428', '1-[3-(1,3-benzoxazol-2-yl)propanoyl]-N-methylpiperidine-2-carboxamide', 'Z367280428', '1-[3-(1,3-benzoxazol-2-yl)propanoyl]-N-methylpiperidine-2-carboxamide', None]	315.158292	1.404369999999999	positive	enamdisc	pluskal_enamine_5008_J4_id
HIPLJRYSCPXWSW-UHFFFAOYSA-N	HIPLJRYSCPXWSW	N#Cc1cc2ccccc2nc1N1CCC(O)CC1	N#Cc1cc2ccccc2nc1N1CCC(O)CC1	AKOS011370402	"['AKOS011370402' '2-(4-hydroxypiperidin-1-yl)quinoline-3-carbonitrile'
 'Z954440980']"	253.121512	1.20384	positive	enamdisc	pluskal_enamine_5008_J4_id
UGZJUQUMBDEKHW-UHFFFAOYSA-N	UGZJUQUMBDEKHW	O=S(=O)(NC1CCC(F)(F)CC1)c1cn(-c2ccccc2)nc1	O=S(=O)(NC1CCC(F)(F)CC1)c1cn(-c2ccccc2)nc1	Z1537389244	['Z1537389244', 'N-(4,4-difluorocyclohexyl)-1-phenyl-1H-pyrazole-4-sulfonamide', 'Z1537389244', 'N-(4,4-difluorocyclohexyl)-1-phenyl-1H-pyrazole-4-sulfonamide', None]	341.100954	2.43048	negative	enamdisc	pluskal_enamine_5008_J4_id
CSBKUSBFMRDIFS-UHFFFAOYSA-N	CSBKUSBFMRDIFS	COC(=O)c1c(Cl)cc(NC(=O)NCC2CCCC(C)O2)cn1	COC(=O)c1c(Cl)cc(NC(=O)NCC2CCCC(C)O2)cn1	Z2841566828	['Z2841566828', 'methyl 3-chloro-5-({[(6-methyloxan-2-yl)methyl]carbamoyl}amino)pyridine-2-carboxylate', 'Z2841566828', 'methyl 3-chloro-5-({[(6-methyloxan-2-yl)methyl]carbamoyl}amino)pyridine-2-carboxylate', None]	341.114234	2.16538	both	enamdisc	pluskal_enamine_5008_J5_id
SYABPCNUTBXQMT-UHFFFAOYSA-N	SYABPCNUTBXQMT	O=C(Nc1cc2c(cc1)oc(=O)[nH]2)c1ccccc1	O=C(Nc1cc2c(cc1)oc(=O)[nH]2)c1ccccc1	AKOS009170198	['AKOS009170198', 'Z319328208', 'N-(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)benzamide', 'AKOS009170198', 'N-(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)benzamide', None]	254.069142	2.4095500000000003	negative	enamdisc	pluskal_enamine_5008_J5_id
DHRTXVPKDGFNMM-UHFFFAOYSA-N	DHRTXVPKDGFNMM	CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1	CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1	AKOS033960544	['AKOS033960544', '1-(4-ethylazepan-1-yl)-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one', 'AKOS033960544', '1-(4-ethylazepan-1-yl)-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one', None]	280.178693	2.1373800000000003	positive	enamdisc	pluskal_enamine_5008_J5_id
VLDAWHVBGHNNQV-UHFFFAOYSA-N	VLDAWHVBGHNNQV	O=C(c1cc2c(CCCC2)[nH]c1=O)N1CCCC(Oc2ccccc2Cl)C1	O=C(c1cc2c(CCCC2)[nH]c1=O)N1CCCC(Oc2ccccc2Cl)C1	AKOS031051595	['AKOS031051595', 'Z1500980373', '3-[3-(2-chlorophenoxy)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one', 'AKOS031051595', '3-[3-(2-chlorophenoxy)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one', None]	386.13972	3.8640500000000015	positive	enamdisc	pluskal_enamine_5008_J5_id
CHMLCXSRTYZTHV-ONGXEEELSA-N	CHMLCXSRTYZTHV	CC(C)C(=O)Nc1nc(CC(=O)N2CC(F)CC2CO)cs1	CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1	AKOS034807111	['AKOS034807111', 'Z2060916686', 'N-[4-[2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide', 'N-(4-{2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-thiazol-2-yl)-2-methylpropanamide', 'AKOS034807111', 'N-(4-{2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-thiazol-2-yl)-2-methylpropanamide', None]	329.120941	0.7760799999999994	both	enamdisc	pluskal_enamine_5008_J5_id
GBELEFGGRHTXNW-UHFFFAOYSA-N	GBELEFGGRHTXNW	CC(=O)NC1CCCN(C(=O)CN2CCCN(c3ccccc3)CC2)C1	CC(=O)NC1CCCN(C(=O)CN2CCCN(c3ccccc3)CC2)C1	AKOS034518313	['AKOS034518313', 'Z654929168', 'N-[1-[2-(4-phenyl-1,4-diazepan-1-yl)acetyl]piperidin-3-yl]acetamide', 'N-{1-[2-(4-phenyl-1,4-diazepan-1-yl)acetyl]piperidin-3-yl}acetamide', 'AKOS034518313', 'N-{1-[2-(4-phenyl-1,4-diazepan-1-yl)acetyl]piperidin-3-yl}acetamide', None]	358.236876	0.945190000000002	positive	enamdisc	pluskal_enamine_5008_J5_id
VYXKNSNWCBASND-UHFFFAOYSA-N	VYXKNSNWCBASND	CCOc1ccc(Nc2c(C(=O)NCC(C)O)cccn2)cc1	CCOc1ccc(Nc2c(C(=O)NCC(C)O)cccn2)cc1	AKOS017160793	['AKOS017160793', 'Z135621430', '2-(4-ethoxyanilino)-N-(2-hydroxypropyl)pyridine-3-carboxamide', '2-[(4-ethoxyphenyl)amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide', 'AKOS017160793', '2-[(4-ethoxyphenyl)amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide', None]	315.158292	1.056159999999999	both	enamdisc	pluskal_enamine_5008_J5_id
JHKPGNLRFWKLNB-UHFFFAOYSA-N	JHKPGNLRFWKLNB	CC(O)(CCc1ccccc1)C(=O)N1CCCc2c1cn[nH]2	CC(O)(CCc1ccccc1)C(=O)N1CCCc2c1cn[nH]2	2-hydroxy-2-methyl-4-phenyl-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-b]pyridin-4-yl}butan-1-one	['2-hydroxy-2-methyl-4-phenyl-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-b]pyridin-4-yl}butan-1-one']	299.163377	1.58267	positive	enamdisc	pluskal_enamine_5008_J5_id
ZBZYPBBTHCRRCN-UHFFFAOYSA-N	ZBZYPBBTHCRRCN	CC1CN(C(=O)NCc2cc(NS(C)(=O)=O)ccc2)CCCO1	CC1CN(C(=O)NCc2cc(NS(C)(=O)=O)ccc2)CCCO1	Z1075227624	['Z1075227624', 'N-[(3-methanesulfonamidophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide', 'Z1075227624', 'N-[(3-methanesulfonamidophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide', None]	341.140927	0.9431799999999996	both	enamdisc	pluskal_enamine_5008_J6_id
SITVFUGIMGLERE-UHFFFAOYSA-N	SITVFUGIMGLERE	Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1	Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1	CHEMBL4928008	['CHEMBL4928008', 'AKOS033742639', 'Z2028009102', 'N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}pyrimidine-5-carboxamide', 'CHEMBL4928008', 'N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}pyrimidine-5-carboxamide', None]	254.091609	0.3757799999999998	both	enamdisc	pluskal_enamine_5008_J6_id
BDOJNMCUZWUNBB-UHFFFAOYSA-N	BDOJNMCUZWUNBB	CCCc1nccnc1NC(=O)c1cc(C2CC2)nn1CC	CCCc1nccnc1NC(=O)c1cc(C2CC2)nn1CC	Z2999841662	['Z2999841662', '3-cyclopropyl-1-ethyl-N-(3-propylpyrazin-2-yl)-1H-pyrazole-5-carboxamide', 'Z2999841662', '3-cyclopropyl-1-ethyl-N-(3-propylpyrazin-2-yl)-1H-pyrazole-5-carboxamide', None]	299.17461	2.23046	both	enamdisc	pluskal_enamine_5008_J6_id
AXRCXZXCUJRFTO-UHFFFAOYSA-N	AXRCXZXCUJRFTO	CCc1cc(C(=O)NC2CCCN(CC(F)(F)F)C2=O)ncc1	CCc1cc(C(=O)NC2CCCN(CC(F)(F)F)C2=O)ncc1	Z1588177945	['Z1588177945', '4-ethyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyridine-2-carboxamide', 'Z1588177945', '4-ethyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyridine-2-carboxamide', None]	329.135111	1.81768	positive	enamdisc	pluskal_enamine_5008_J6_id
QIZUKXWGVLSLFF-UHFFFAOYSA-N	QIZUKXWGVLSLFF	Cc1ccccc1C(O)Cn1cc(CCN2CCNCC2)nn1	Cc1ccccc1C(O)Cn1cc(CCN2CCNCC2)nn1	1-(2-methylphenyl)-2-{4-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol	['1-(2-methylphenyl)-2-{4-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol']	315.20591	0.6036899999999994	positive	enamdisc	pluskal_enamine_5008_J6_id
RCTWMSFBDDLASB-UHFFFAOYSA-N	RCTWMSFBDDLASB	COC1CCC(CNC(=O)C2NCC23CCCC3)CC1	COC1CCC(CNC(=O)C2NCC23CCCC3)CC1	Z2605931580	['Z2605931580', 'N-[(4-methoxycyclohexyl)methyl]-2-azaspiro[3.4]octane-1-carboxamide', 'Z2605931580', 'N-[(4-methoxycyclohexyl)methyl]-2-azaspiro[3.4]octane-1-carboxamide', None]	280.215078	1.839999999999999	positive	enamdisc	pluskal_enamine_5008_J6_id
XMJJFKYHRQNQOB-YLJYHZDGSA-N	XMJJFKYHRQNQOB	Cc1nn(C)c(C)c1C1C(NC2CCC3(CCCC3)CC2)CC(=O)N1C	Cc1nn(C)c(C)c1[C@H]1[C@H](NC2CCC3(CCCC3)CC2)CC(=O)N1C	AKOS031860523	['AKOS031860523', 'Z2171458862', '(4R,5S)-1-methyl-4-({spiro[4.5]decan-8-yl}amino)-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrrolidin-2-one', 'AKOS031860523', '(4R,5S)-1-methyl-4-({spiro[4.5]decan-8-yl}amino)-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrrolidin-2-one', None]	358.273262	3.237210000000002	positive	enamdisc	pluskal_enamine_5008_J6_id
UKNRYSMMMDFNML-UHFFFAOYSA-N	UKNRYSMMMDFNML	CC(C)(C(=O)NCc1ccc(OCc2cc(F)ccc2)cc1)N1CCOCC1	CC(C)(C(=O)NCc1ccc(OCc2cc(F)ccc2)cc1)N1CCOCC1	Z2013081194	['Z2013081194', 'N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-2-methyl-2-(morpholin-4-yl)propanamide', 'Z2013081194', 'N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-2-methyl-2-(morpholin-4-yl)propanamide', None]	386.200571	2.559870000000001	positive	enamdisc	pluskal_enamine_5008_J6_id
MSRFHOUIEZYTPJ-UHFFFAOYSA-N	MSRFHOUIEZYTPJ	Cc1nn(C)c(N2CCCC(NC(=O)N(C)Cc3cnc(N(C)C)nc3)C2)c1	Cc1nn(C)c(N2CCCC(NC(=O)N(C)Cc3cnc(N(C)C)nc3)C2)c1	Z1898005556	['Z1898005556', '1-[1-(1,3-dimethyl-1H-pyrazol-5-yl)piperidin-3-yl]-3-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-methylurea', 'Z1898005556', '1-[1-(1,3-dimethyl-1H-pyrazol-5-yl)piperidin-3-yl]-3-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-methylurea', None]	386.254258	0.524280000000003	positive	enamdisc	pluskal_enamine_5008_J7_id
TWWQQWRKHJSYAL-UHFFFAOYSA-N	TWWQQWRKHJSYAL	CC(=O)Nc1nc(C(=O)Nc2cc3c(cc2)CCN3C)cs1	CC(=O)Nc1nc(C(=O)Nc2cc3c(cc2)CCN3C)cs1	Z1595247480	['Z1595247480', '2-acetamido-N-(1-methyl-2,3-dihydro-1H-indol-6-yl)-1,3-thiazole-4-carboxamide', 'Z1595247480', '2-acetamido-N-(1-methyl-2,3-dihydro-1H-indol-6-yl)-1,3-thiazole-4-carboxamide', None]	316.099397	1.0948499999999997	both	enamdisc	pluskal_enamine_5008_J7_id
XLKNMRVWXCLKDS-UHFFFAOYSA-N	XLKNMRVWXCLKDS	CN1CCN(c2ncc(-c3noc(CC4CC4)n3)cc2)CC1	CN1CCN(c2ncc(-c3noc(CC4CC4)n3)cc2)CC1	Z1682918471	['Z1682918471', '1-{5-[5-(cyclopropylmethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl}-4-methylpiperazine', 'Z1682918471', '1-{5-[5-(cyclopropylmethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-yl}-4-methylpiperazine', None]	299.17461	1.0205599999999997	positive	enamdisc	pluskal_enamine_5008_J7_id
WJPYOESMUULPGW-UHFFFAOYSA-N	WJPYOESMUULPGW	O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1	O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1	AKOS020295868	"['AKOS020295868' 'Z1470832569'
 '3-[1-(Cyclopentylcarbamoyl)pyrrolidin-3-yl]propanoic acid']"	254.163043	1.8253	both	enamdisc	pluskal_enamine_5008_J7_id
XDXXBMFKZGVQIF-UHFFFAOYSA-N	XDXXBMFKZGVQIF	O=C(NCC1(Cc2ccc(F)cc2)CC1)N1CCn2ncnc2C1	O=C(NCC1(Cc2ccc(F)cc2)CC1)N1CCn2ncnc2C1	Z1719625346	['Z1719625346', 'N-({1-[(4-fluorophenyl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxamide', 'Z1719625346', 'N-({1-[(4-fluorophenyl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxamide', None]	329.165188	1.85588	both	enamdisc	pluskal_enamine_5008_J7_id
VYMUBUVCGNOAMN-UHFFFAOYSA-N	VYMUBUVCGNOAMN	Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1	Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1	Z2968839593	['Z2968839593', '3-(2,6-difluorophenyl)-6-[4-(1H-imidazol-2-yl)piperidin-1-yl]pyridazine', 'Z2968839593', '3-(2,6-difluorophenyl)-6-[4-(1H-imidazol-2-yl)piperidin-1-yl]pyridazine', None]	341.145202	2.713560000000001	both	enamdisc	pluskal_enamine_5008_J7_id
RGERVVNXGYMBJR-JLLWLGSASA-N	RGERVVNXGYMBJR	O=C(NS(=O)(=O)c1ccccc1)C1CC2CCC1O2	O=C(NS(=O)(=O)c1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1O2	Z2311578350	['Z2311578350', 'rac-(1R,2S,4S)-N-(benzenesulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide', 'Z2311578350', 'rac-(1R,2S,4S)-N-(benzenesulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide', None]	281.072179	0.9509899999999998	negative	enamdisc	pluskal_enamine_5008_J7_id
CESVTCRWXLUPPE-UHFFFAOYSA-N	CESVTCRWXLUPPE	O=C1CCCN1c1ccc(S(=O)(=O)Nc2cc3c(nc2)OCC3)cc1	O=C1CCCN1c1ccc(S(=O)(=O)Nc2cc3c(nc2)OCC3)cc1	Z3633261485	['Z3633261485', 'N-{2H,3H-furo[2,3-b]pyridin-5-yl}-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide', 'Z3633261485', 'N-{2H,3H-furo[2,3-b]pyridin-5-yl}-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide', None]	359.093977	0.5577499999999997	both	enamdisc	pluskal_enamine_5008_J7_id
QSYCZRCDHWKCTB-UHFFFAOYSA-N	QSYCZRCDHWKCTB	Cc1nc(C#N)c(N2CCC(c3nc(-c4c(F)cc(Cl)cc4)no3)CC2)o1	Cc1nc(C#N)c(N2CCC(c3nc(-c4c(F)cc(Cl)cc4)no3)CC2)o1	Z2222186710	['Z2222186710', '5-{4-[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-methyl-1,3-oxazole-4-carbonitrile', 'Z2222186710', '5-{4-[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-methyl-1,3-oxazole-4-carbonitrile', None]	387.089831	3.1564400000000017	positive	enamdisc	pluskal_enamine_5008_J8_id
UKZQKZMFGQYRKS-UHFFFAOYSA-N	UKZQKZMFGQYRKS	COc1c(C(=O)Nc2cccc(CN=S3(=O)CCCC3)c2)nccc1	COc1c(C(=O)Nc2cccc(CN=S3(=O)CCCC3)c2)nccc1	Z3203844057	['Z3203844057', '3-methoxy-N-(3-{[(1-oxo-1lambda6-thiolan-1-ylidene)amino]methyl}phenyl)pyridine-2-carboxamide', 'Z3203844057', '3-methoxy-N-(3-{[(1-oxo-1lambda6-thiolan-1-ylidene)amino]methyl}phenyl)pyridine-2-carboxamide', None]	359.130363	2.15186	both	enamdisc	pluskal_enamine_5008_J8_id
DYSJPBQVTKGEGK-UHFFFAOYSA-N	DYSJPBQVTKGEGK	N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1	N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1	Z2223258838	['Z2223258838', 'N-[1-(2-chlorophenyl)-1H-pyrazol-3-yl]-2-(1-cyanocyclopropyl)acetamide', 'Z2223258838', 'N-[1-(2-chlorophenyl)-1H-pyrazol-3-yl]-2-(1-cyanocyclopropyl)acetamide', None]	300.077789	2.587460000000001	both	enamdisc	pluskal_enamine_5008_J8_id
IVSUNIHWNJPLTK-UHFFFAOYSA-N	IVSUNIHWNJPLTK	O=C(NCC(=O)N1CCc2ccccc21)N1CCC2(CCO2)CC1	O=C(NCC(=O)N1CCc2ccccc21)N1CCC2(CCO2)CC1	Z1999791255	['Z1999791255', 'N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', 'Z1999791255', 'N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', None]	329.173942	1.1048799999999996	positive	enamdisc	pluskal_enamine_5008_J8_id
LTWXUDAJWWXYRI-UHFFFAOYSA-N	LTWXUDAJWWXYRI	CC(C)(C)CC(=O)N(Cc1ccccc1F)C1CCS(=O)(=O)C1	CC(C)(C)CC(=O)N(Cc1ccccc1F)C1CCS(=O)(=O)C1	Z1373902966	['Z1373902966', 'N-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide', 'Z1373902966', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide', None]	341.146093	2.7228900000000014	positive	enamdisc	pluskal_enamine_5008_J8_id
RXQFXEJFMYUCDU-UHFFFAOYSA-N	RXQFXEJFMYUCDU	O=C(Nc1cc2ccccc2nc1)NC1CCCC1	O=C(Nc1cc2ccccc2nc1)NC1CCCC1	AKOS002291676	['AKOS002291676', 'NCGC00296325-01', 'AB01265464-02', '3-cyclopentyl-1-(quinolin-3-yl)urea', 'AKOS002291676', '3-cyclopentyl-1-(quinolin-3-yl)urea', None]	255.137162	2.4898700000000007	both	enamdisc	pluskal_enamine_5008_J8_id
YZNCYPWJHSJZPX-UHFFFAOYSA-N	YZNCYPWJHSJZPX	O=C(O)c1cnc(N2CCC(Oc3ccc(F)cc3)CC2)cc1	O=C(O)c1cnc(N2CCC(Oc3ccc(F)cc3)CC2)cc1	Z2444598792	['Z2444598792', '6-[4-(4-fluorophenoxy)piperidin-1-yl]pyridine-3-carboxylic acid', 'Z2444598792', '6-[4-(4-fluorophenoxy)piperidin-1-yl]pyridine-3-carboxylic acid', None]	316.122321	2.06897	both	enamdisc	pluskal_enamine_5008_J8_id
YKMQAHLRVLVPAW-UHFFFAOYSA-N	YKMQAHLRVLVPAW	N#Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1	N#Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1	AKOS009175680	['AKOS009175680', '3-(4-cyanophenyl)-1-(2-hydroxy-2-phenylethyl)urea', 'AKOS009175680', '3-(4-cyanophenyl)-1-(2-hydroxy-2-phenylethyl)urea', None]	281.116427	1.92335	both	enamdisc	pluskal_enamine_5008_J8_id
QEPHHXHWZKCBAS-UHFFFAOYSA-N	QEPHHXHWZKCBAS	CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C	CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C	Z2212427455	['Z2212427455', 'N-(3-carbamoylphenyl)-1-methyl-2-(1-methyl-1H-pyrazol-5-yl)-5-oxopyrrolidine-3-carboxamide', 'Z2212427455', 'N-(3-carbamoylphenyl)-1-methyl-2-(1-methyl-1H-pyrazol-5-yl)-5-oxopyrrolidine-3-carboxamide', None]	341.148789	0.1870699999999991	both	enamdisc	pluskal_enamine_5008_J9_id
NMJFLUMNECFYRI-UHFFFAOYSA-N	NMJFLUMNECFYRI	Cc1cc(S(N)(=O)=O)cc(C(=O)N2CCCC2c2ccncc2)c1C	Cc1cc(S(N)(=O)=O)cc(C(=O)N2CCCC2c2ccncc2)c1C	Z1497532406	['Z1497532406', '3,4-dimethyl-5-[2-(pyridin-4-yl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide', 'Z1497532406', '3,4-dimethyl-5-[2-(pyridin-4-yl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide', None]	359.130363	1.99629	both	enamdisc	pluskal_enamine_5008_J9_id
PPEXHRRMKJCOEL-UHFFFAOYSA-N	PPEXHRRMKJCOEL	COc1c(OC(C)C)cc(NC(=O)c2cnc3CCCCn23)cc1	COc1c(OC(C)C)cc(NC(=O)c2cnc3CCCCn23)cc1	AKOS033536154	['AKOS033536154', 'Z1680224706', 'N-(4-methoxy-3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide', 'N-[4-methoxy-3-(propan-2-yloxy)phenyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide', 'AKOS033536154', 'N-[4-methoxy-3-(propan-2-yloxy)phenyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide', None]	329.173942	1.8526499999999992	positive	enamdisc	pluskal_enamine_5008_J9_id
QNQOLPQZLIXNGW-UHFFFAOYSA-N	QNQOLPQZLIXNGW	O=C1CC2(CCN(C(=O)Cc3coc4c3ccc(F)c4)C2)CN1	O=C1CC2(CCN(C(=O)Cc3coc4c3ccc(F)c4)C2)CN1	Z1919903106	['Z1919903106', '2-[2-(6-Fluoro-1-benzofuran-3-yl)acetyl]-2,7-diazaspiro[4.4]nonan-8-one', '7-[2-(6-fluoro-1-benzofuran-3-yl)acetyl]-2,7-diazaspiro[4.4]nonan-3-one', 'Z1919903106', '7-[2-(6-fluoro-1-benzofuran-3-yl)acetyl]-2,7-diazaspiro[4.4]nonan-3-one', None]	316.122321	1.36987	positive	enamdisc	pluskal_enamine_5008_J9_id
BQFKAOOPRKRSFO-UHFFFAOYSA-N	BQFKAOOPRKRSFO	CN(Cc1ccncc1)C(=O)c1csc(-c2ncn[nH]2)n1	CN(Cc1ccncc1)C(=O)c1csc(-c2ncn[nH]2)n1	Z998215654	['Z998215654', 'N-methyl-N-[(pyridin-4-yl)methyl]-2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide', 'Z998215654', 'N-methyl-N-[(pyridin-4-yl)methyl]-2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide', None]	300.07933	1.1059599999999998	both	enamdisc	pluskal_enamine_5008_J9_id
IQUWITCTUKAETK-DWHBWFPUSA-N	IQUWITCTUKAETK	Cn1ccnc1C1(CNC(=O)C2CC2c2ccc(Cl)cc2)NC(=O)NC1=O	Cn1ccnc1C1(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)NC(=O)NC1=O	AKOS034825107	['AKOS034825107', 'Z3024745953', '(1R,2R)-2-(4-chlorophenyl)-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]cyclopropane-1-carboxamide', '(1R,2R)-2-(4-chlorophenyl)-N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}cyclopropane-1-carboxamide', 'AKOS034825107', '(1R,2R)-2-(4-chlorophenyl)-N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}cyclopropane-1-carboxamide', None]	387.109817	0.9186799999999996	both	enamdisc	pluskal_enamine_5008_J9_id
IHKISGLVBCDAHG-UHFFFAOYSA-N	IHKISGLVBCDAHG	COc1c(NC(=O)c2c3ccccn3nc2)ccc(C)c1	COc1c(NC(=O)c2c3ccccn3nc2)ccc(C)c1	Z1172798822	['Z1172798822', 'N-(2-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide', 'Z1172798822', 'N-(2-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide', None]	281.116427	1.73697	positive	enamdisc	pluskal_enamine_5008_J9_id
LEHCFJIEUYCLRO-UHFFFAOYSA-N	LEHCFJIEUYCLRO	O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1	O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1	AKOS017455128	['AKOS017455128', 'Z1335065983', '2-[1-[2-(Oxolan-2-yl)acetyl]piperidin-4-yl]acetic acid', '2-{1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl}acetic acid', 'AKOS017455128', '2-{1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl}acetic acid', None]	255.147058	1.2687999999999997	both	enamdisc	pluskal_enamine_5008_J9_id
QGEUETIBTPXBHY-UHFFFAOYSA-N	QGEUETIBTPXBHY	CS(=O)(=O)NC1CC(Nc2nc(-c3cnccc3)nc3c2CCC3)C1	CS(=O)(=O)NC1CC(Nc2nc(-c3cnccc3)nc3c2CCC3)C1	Z2010733694	['Z2010733694', 'N-(3-{[2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]amino}cyclobutyl)methanesulfonamide', 'Z2010733694', 'N-(3-{[2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]amino}cyclobutyl)methanesulfonamide', None]	359.141596	0.6493500000000003	both	enamdisc	pluskal_enamine_5008_J10_id
UOJZMYQTGRQMPL-UHFFFAOYSA-N	UOJZMYQTGRQMPL	CN(CCN1CCCC1=O)C(=O)CC1CC(=O)Nc2ccccc21	CN(CCN1CCCC1=O)C(=O)CC1CC(=O)Nc2ccccc21	AKOS034090973	['AKOS034090973', 'Z2954025028', 'N-methyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide', 'AKOS034090973', 'N-methyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide', None]	329.173942	1.1479799999999998	positive	enamdisc	pluskal_enamine_5008_J10_id
GCWXEQSXGKCSIP-UHFFFAOYSA-N	GCWXEQSXGKCSIP	COc1ccc(Cn2nnc(C(=O)NCc3noc(C)c3)c2C)cc1	COc1ccc(Cn2nnc(C(=O)NCc3noc(C)c3)c2C)cc1	AKOS033922853	['AKOS033922853', 'Z2473577315', '1-[(4-methoxyphenyl)methyl]-5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', 'AKOS033922853', '1-[(4-methoxyphenyl)methyl]-5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', None]	341.148789	1.133879999999999	positive	enamdisc	pluskal_enamine_5008_J10_id
FZMDCYIDHZFTHM-ARLHGKGLSA-N	FZMDCYIDHZFTHM	O=C1CC(Cc2ccc(C(=O)N3CCCC3CO)cc2)C(=O)N1	O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1	Z1529762534	['Z1529762534', '3-[[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione', '3-({4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}methyl)pyrrolidine-2,5-dione', 'Z1529762534', '3-({4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}methyl)pyrrolidine-2,5-dione', None]	316.142307	0.3792800000000002	both	enamdisc	pluskal_enamine_5008_J10_id
VBOMVOGJZYDNNL-UHFFFAOYSA-N	VBOMVOGJZYDNNL	O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1	O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1	Z2070639265	['Z2070639265', '3-({[1-(hydroxymethyl)cyclopropyl]methyl}carbamoyl)cyclohexane-1-carboxylic acid', 'Z2070639265', '3-({[1-(hydroxymethyl)cyclopropyl]methyl}carbamoyl)cyclohexane-1-carboxylic acid', None]	255.147058	0.7660999999999999	both	enamdisc	pluskal_enamine_5008_J10_id
FKUCCBMSGRBPTQ-UHFFFAOYSA-N	FKUCCBMSGRBPTQ	Cc1cc(C)nc(Nc2cc(C(=O)N(C)C3CCN(C)C3=O)c(Cl)cc2)n1	Cc1cc(C)nc(Nc2cc(C(=O)N(C)C3CCN(C)C3=O)c(Cl)cc2)n1	Z2906163106	['Z2906163106', '2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]-N-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide', 'Z2906163106', '2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]-N-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide', None]	387.146203	1.86779	positive	enamdisc	pluskal_enamine_5008_J10_id
APPSMRPOZOOILN-UHFFFAOYSA-N	APPSMRPOZOOILN	CCC(NC(=O)C1CCNCC1(F)F)C(=O)OC	CCC(NC(=O)C1CCNCC1(F)F)C(=O)OC	methyl 2-[(3,3-difluoropiperidin-4-yl)formamido]butanoate hydrochloride	['methyl 2-[(3,3-difluoropiperidin-4-yl)formamido]butanoate hydrochloride']	264.128549	0.299	positive	enamdisc	pluskal_enamine_5008_J10_id
QNOQKNYTTJIAFL-UHFFFAOYSA-N	QNOQKNYTTJIAFL	Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1	Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1	Z1408037447	['Z1408037447', '1-benzyl-N-(2-methylpyrimidin-5-yl)cyclobutane-1-carboxamide', 'Z1408037447', '1-benzyl-N-(2-methylpyrimidin-5-yl)cyclobutane-1-carboxamide', None]	281.152812	2.646490000000001	both	enamdisc	pluskal_enamine_5008_J10_id
GXJMTAWOQMUASK-UHFFFAOYSA-N	GXJMTAWOQMUASK	Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1	Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1	Z1197738247	['Z1197738247', '5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole', 'Z1197738247', '5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole', None]	300.138639	3.007900000000001	positive	enamdisc	pluskal_enamine_5008_J11_id
HZPYZATXGXSOAK-LLVKDONJSA-N	HZPYZATXGXSOAK	Cn1c(N2CCC(Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O	Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O	Z3686241061	['Z3686241061', '1,3-dimethyl-6-[(3R)-3-({pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)pyrrolidin-1-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z3686241061', '1,3-dimethyl-6-[(3R)-3-({pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)pyrrolidin-1-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	341.160023	0.6418500000000005	both	enamdisc	pluskal_enamine_5008_J11_id
PGLKXGAWDBHZIK-UHFFFAOYSA-N	PGLKXGAWDBHZIK	O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1	O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1	Z1552973670	['Z1552973670', '1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one', 'Z1552973670', '1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one', None]	316.151096	2.6211800000000007	both	enamdisc	pluskal_enamine_5008_J11_id
WCIUAKCVDHIJMR-UHFFFAOYSA-N	WCIUAKCVDHIJMR	COc1cccc(-c2nc(C(=O)N3CCOCC3(C)C)c(C)[nH]2)c1	COc1cccc(-c2nc(C(=O)N3CCOCC3(C)C)c(C)[nH]2)c1	Z1517307937	['Z1517307937', '(3,3-dimethylmorpholin-4-yl)-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]methanone', '4-[2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carbonyl]-3,3-dimethylmorpholine', 'Z1517307937', '4-[2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carbonyl]-3,3-dimethylmorpholine', None]	329.173942	1.6928699999999994	both	enamdisc	pluskal_enamine_5008_J11_id
INBAROLRBRBEBP-UHFFFAOYSA-N	INBAROLRBRBEBP	CC(=O)NC1CCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1	CC(=O)NC1CCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1	Z1009356108	['Z1009356108', '2-{3,5-dioxo-4-azatricyclo[5.2.1.0,2,6]dec-8-en-4-yl}-N-(4-acetamidocyclohexyl)acetamide', 'Z1009356108', '2-{3,5-dioxo-4-azatricyclo[5.2.1.0,2,6]dec-8-en-4-yl}-N-(4-acetamidocyclohexyl)acetamide', None]	359.184506	0.3569999999999997	both	enamdisc	pluskal_enamine_5008_J11_id
FWWSPDSDCPPRAJ-UHFFFAOYSA-N	FWWSPDSDCPPRAJ	Cc1cc(NC2CCN(c3ccccn3)C2)ncn1	Cc1cc(NC2CCN(c3ccccn3)C2)ncn1	AKOS033385056	['AKOS033385056', 'Z1508076334', '6-methyl-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]pyrimidin-4-amine', 'AKOS033385056', '6-methyl-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]pyrimidin-4-amine', None]	255.148396	1.05489	positive	enamdisc	pluskal_enamine_5008_J11_id
OPPZDEKAAJNTBS-UHFFFAOYSA-N	OPPZDEKAAJNTBS	CC1(C2CCCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCC4)C2)OCCO1	CC1(C2CCCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCC4)C2)OCCO1	Z3050763031	['Z3050763031', '1-[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]ethan-1-one', 'Z3050763031', '1-[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]ethan-1-one', None]	387.176976	2.2280700000000007	positive	enamdisc	pluskal_enamine_5008_J11_id
ZQYOOIFXYBXHSQ-UHFFFAOYSA-N	ZQYOOIFXYBXHSQ	O=C(Nc1ccncc1)N1CCCCC1c1ccccc1	O=C(Nc1ccncc1)N1CCCCC1c1ccccc1	Z1686866084	['Z1686866084', '2-phenyl-N-(pyridin-4-yl)piperidine-1-carboxamide', 'Z1686866084', '2-phenyl-N-(pyridin-4-yl)piperidine-1-carboxamide', None]	281.152812	3.4053800000000027	both	enamdisc	pluskal_enamine_5008_J11_id
KIMXZAJDGQBJMD-UHFFFAOYSA-N	KIMXZAJDGQBJMD	Cc1nn(C)c2c1cc(C(=O)N1CCCC(CC(=O)O)C1)cn2	Cc1nn(C)c2c1cc(C(=O)N1CCCC(CC(=O)O)C1)cn2	Z994977540	['Z994977540', '2-(1-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}piperidin-3-yl)acetic acid', 'Z994977540', '2-(1-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}piperidin-3-yl)acetic acid', None]	316.153541	1.0657799999999995	both	enamdisc	pluskal_enamine_5008_J12_id
JPBHALAPRZMYGP-UHFFFAOYSA-N	JPBHALAPRZMYGP	COc1c(C(=O)N2CCC(Cc3ccccc3)CC2)c(OC)ncn1	COc1c(C(=O)N2CCC(Cc3ccccc3)CC2)c(OC)ncn1	AKOS033106092	['AKOS033106092', 'Z1143318521', '5-(4-benzylpiperidine-1-carbonyl)-4,6-dimethoxypyrimidine', 'AKOS033106092', '5-(4-benzylpiperidine-1-carbonyl)-4,6-dimethoxypyrimidine', None]	341.173942	1.55446	both	enamdisc	pluskal_enamine_5008_J12_id
VMLXROQAZAAGGO-UHFFFAOYSA-N	VMLXROQAZAAGGO	O=C1COC2(CCN(C(=O)NC3CCCCC3)CC2)N1	O=C1COC2(CCN(C(=O)NC3CCCCC3)CC2)N1	N-cyclohexyl-3-oxo-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide	['N-cyclohexyl-3-oxo-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide']	281.173942	0.9671999999999994	both	enamdisc	pluskal_enamine_5008_J12_id
MRYVLBFLYXHDKM-UHFFFAOYSA-N	MRYVLBFLYXHDKM	O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCc1cc2c(cc1)OCCO2	O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCc1cc2c(cc1)OCCO2	Z73293757	['Z73293757', 'N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanamide', 'Z73293757', 'N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanamide', None]	387.179421	0.3916700000000008	both	enamdisc	pluskal_enamine_5008_J12_id
OABJLZNNPADJBM-SYFTWWQRSA-N	OABJLZNNPADJBM	Cc1ccccc1CNC1CC(Cn2cc(C(=O)O)cn2)CC1O	Cc1ccccc1CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O	Z3686444159	['Z3686444159', '1-[[(3R,4R)-3-hydroxy-4-[(2-methylphenyl)methylamino]cyclopentyl]methyl]pyrazole-4-carboxylic acid', 'rac-1-{[(3R,4R)-3-hydroxy-4-{[(2-methylphenyl)methyl]amino}cyclopentyl]methyl}-1H-pyrazole-4-carboxylic acid', 'Z3686444159', 'rac-1-{[(3R,4R)-3-hydroxy-4-{[(2-methylphenyl)methyl]amino}cyclopentyl]methyl}-1H-pyrazole-4-carboxylic acid', None]	329.173942	1.65489	both	enamdisc	pluskal_enamine_5008_J12_id
UAQIJIWAUSZCIW-FZMZJTMJSA-N	UAQIJIWAUSZCIW	CC1CN(C(=O)CCc2c[nH]c3ccccc23)CC1C(=O)O	C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O	rac-(3R,4R)-1-[3-(1H-indol-3-yl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid	['rac-(3R,4R)-1-[3-(1H-indol-3-yl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid']	300.147392	1.79647	both	enamdisc	pluskal_enamine_5008_J12_id
MJUGRKQQAZMVRJ-UHFFFAOYSA-N	MJUGRKQQAZMVRJ	COc1cccc(C2CCN(C(=O)NCc3nc(N(C)C)no3)CC2)c1	COc1cccc(C2CCN(C(=O)NCc3nc(N(C)C)no3)CC2)c1	Z2183794561	['Z2183794561', 'N-{[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methoxyphenyl)piperidine-1-carboxamide', 'Z2183794561', 'N-{[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methoxyphenyl)piperidine-1-carboxamide', None]	359.19574	1.2809599999999997	positive	enamdisc	pluskal_enamine_5008_J12_id
LAMOILCRKCIXLF-UHFFFAOYSA-N	LAMOILCRKCIXLF	O=C(c1n[nH]c(=O)[nH]c1=O)N1CCCSCC1	O=C(c1n[nH]c(=O)[nH]c1=O)N1CCCSCC1	Z1551769975	['Z1551769975', '6-(1,4-thiazepane-4-carbonyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione', 'Z1551769975', '6-(1,4-thiazepane-4-carbonyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione', None]	256.063011	0.7823699999999998	negative	enamdisc	pluskal_enamine_5008_J12_id
QKANUWGUSPCJNH-UHFFFAOYSA-N	QKANUWGUSPCJNH	COCc1cc(NC(=O)N2CCCCCC2c2ccncc2)ncn1	COCc1cc(NC(=O)N2CCCCCC2c2ccncc2)ncn1	Z1539625708	['Z1539625708', 'N-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyridin-4-yl)azepane-1-carboxamide', 'Z1539625708', 'N-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyridin-4-yl)azepane-1-carboxamide', None]	341.185175	2.677170000000001	positive	enamdisc	pluskal_enamine_5008_J13_id
PBATYQGKNFSKAP-UHFFFAOYSA-N	PBATYQGKNFSKAP	Cc1c(O)cc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1	Cc1c(O)cc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1	Z2028188562	['Z2028188562', '5-{1-[2-(3-hydroxy-4-methylphenyl)acetyl]piperidin-3-yl}-2,3-dihydro-1H-1,2,4-triazol-3-one', 'Z2028188562', '5-{1-[2-(3-hydroxy-4-methylphenyl)acetyl]piperidin-3-yl}-2,3-dihydro-1H-1,2,4-triazol-3-one', None]	316.153541	1.3340699999999996	both	enamdisc	pluskal_enamine_5008_J13_id
CJCUBYHWZFXREI-BEFAXECRSA-N	CJCUBYHWZFXREI	CC1OCC(=O)N(Cc2ccccc2)C1C(=O)NC1CC(C)(C)NC(C)(C)C1	C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1	Z2052451719	['Z2052451719', '(2R,3S)-4-benzyl-2-methyl-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)morpholine-3-carboxamide', 'Z2052451719', '(2R,3S)-4-benzyl-2-methyl-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)morpholine-3-carboxamide', None]	387.252192	2.17319	both	enamdisc	pluskal_enamine_5008_J13_id
REWDNGFVQDIRGO-UHFFFAOYSA-N	REWDNGFVQDIRGO	CCC(=O)Nc1cc(OCc2cnccc2)ccc1	CCC(=O)Nc1cc(OCc2cnccc2)ccc1	Z511840204	['Z511840204', 'N-{3-[(pyridin-3-yl)methoxy]phenyl}propanamide', 'Z511840204', 'N-{3-[(pyridin-3-yl)methoxy]phenyl}propanamide', None]	256.121178	2.11137	both	enamdisc	pluskal_enamine_5008_J13_id
ZPVSNHPVLCFSER-UHFFFAOYSA-N	ZPVSNHPVLCFSER	Cc1nc(C)c(S(=O)(=O)N2CCc3c2cc(F)cc3F)s1	Cc1nc(C)c(S(=O)(=O)N2CCc3c2cc(F)cc3F)s1	AKOS033287347	['AKOS033287347', 'Z1359453068', '1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4,6-difluoro-2,3-dihydro-1H-indole', 'AKOS033287347', '1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4,6-difluoro-2,3-dihydro-1H-indole', None]	330.030826	2.1367900000000004	positive	enamdisc	pluskal_enamine_5008_J13_id
UHSITTGTNCWSFL-UHFFFAOYSA-N	UHSITTGTNCWSFL	CCCC1CCCCC1CNC(=O)N1CC(=O)N(C)C1	CCCC1CCCCC1CNC(=O)N1CC(=O)N(C)C1	CHEMBL4962137	['CHEMBL4962137', 'AKOS032045760', 'Z2294850976', '3-methyl-4-oxo-N-[(2-propylcyclohexyl)methyl]imidazolidine-1-carboxamide', 'CHEMBL4962137', '3-methyl-4-oxo-N-[(2-propylcyclohexyl)methyl]imidazolidine-1-carboxamide', None]	281.210327	2.034	both	enamdisc	pluskal_enamine_5008_J13_id
HAVUNNXJEGKYMQ-UHFFFAOYSA-N	HAVUNNXJEGKYMQ	Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C	Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C	Z2001749212	['Z2001749212', '5,5-dimethyl-4-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetyl]piperazin-2-one', 'Z2001749212', '5,5-dimethyl-4-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetyl]piperazin-2-one', None]	300.158626	0.59859	positive	enamdisc	pluskal_enamine_5008_J13_id
WVNKMKFPRITEAP-UHFFFAOYSA-N	WVNKMKFPRITEAP	COc1c(OC)cc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1	COc1c(OC)cc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1	Z1543458281	['Z1543458281', 'N-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', 'Z1543458281', 'N-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', None]	359.19574	0.6650600000000004	both	enamdisc	pluskal_enamine_5008_J13_id
JXBGRBXMADSVEK-UHFFFAOYSA-N	JXBGRBXMADSVEK	CCN1CCC2CCC(C1)N2C(=O)Nc1ncc(N2CCOCC2)cc1	CCN1CCC2CCC(C1)N2C(=O)Nc1ncc(N2CCOCC2)cc1	Z1833708612	['Z1833708612', '3-ethyl-N-[5-(morpholin-4-yl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide', 'Z1833708612', '3-ethyl-N-[5-(morpholin-4-yl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide', None]	359.232125	1.24748	positive	enamdisc	pluskal_enamine_5008_J14_id
VDSPLWVMXIEDBC-UHFFFAOYSA-N	VDSPLWVMXIEDBC	COc1ccc(C(NC(=O)C2CCCCCC2)c2nccn2C)cc1	COc1ccc(C(NC(=O)C2CCCCCC2)c2nccn2C)cc1	Z1013951592	['Z1013951592', 'N-[(4-methoxyphenyl)(1-methyl-1H-imidazol-2-yl)methyl]cycloheptanecarboxamide', 'Z1013951592', 'N-[(4-methoxyphenyl)(1-methyl-1H-imidazol-2-yl)methyl]cycloheptanecarboxamide', None]	341.210327	3.0328700000000017	positive	enamdisc	pluskal_enamine_5008_J14_id
WKCINIBHHYZBPO-UHFFFAOYSA-N	WKCINIBHHYZBPO	COC1CCCN(C(=O)NCCC2(O)CCC2)C1	COC1CCCN(C(=O)NCCC2(O)CCC2)C1	N-[2-(1-hydroxycyclobutyl)ethyl]-3-methoxypiperidine-1-carboxamide	['N-[2-(1-hydroxycyclobutyl)ethyl]-3-methoxypiperidine-1-carboxamide']	256.178693	1.1118999999999994	positive	enamdisc	pluskal_enamine_5008_J14_id
YJILHYBKCISNFS-VUWPPUDQSA-N	YJILHYBKCISNFS	CC(NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1	C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1	N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-2-oxopiperidine-4-carboxamide	['N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-2-oxopiperidine-4-carboxamide']	300.158626	1.1253699999999998	both	enamdisc	pluskal_enamine_5008_J14_id
COPDMTYILBSPBN-UHFFFAOYSA-N	COPDMTYILBSPBN	CNC(=O)CN1CCC(NC(=O)c2c3ncccn3nc2)CC1	CNC(=O)CN1CCC(NC(=O)c2c3ncccn3nc2)CC1	Z368079424	['Z368079424', 'N-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Z368079424', 'N-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	316.164774	-0.5994199999999981	positive	enamdisc	pluskal_enamine_5008_J14_id
TWSPQOZTOKLSHK-UHFFFAOYSA-N	TWSPQOZTOKLSHK	O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12	O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12	Z3992151991	['Z3992151991', 'N-[2-(4-fluorophenyl)-3-hydroxypropyl]-1,2-benzothiazole-3-carboxamide', 'Z3992151991', 'N-[2-(4-fluorophenyl)-3-hydroxypropyl]-1,2-benzothiazole-3-carboxamide', None]	330.083827	2.403460000000001	positive	enamdisc	pluskal_enamine_5008_J14_id
DZGYBFLOMKYRNE-UHFFFAOYSA-N	DZGYBFLOMKYRNE	CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1	CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1	AKOS025557182	['AKOS025557182', 'Z1445587274', '1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid', 'AKOS025557182', '1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid', None]	282.103813	1.78659	both	enamdisc	pluskal_enamine_5008_J14_id
HYZBQTJHRIFTTE-UHFFFAOYSA-N	HYZBQTJHRIFTTE	C[S+]([O-])Cc1cccc(C(=O)NS(=O)(=O)c2cccc3ncccc23)c1	C[S+]([O-])Cc1cccc(C(=O)NS(=O)(=O)c2cccc3ncccc23)c1	Z1124274395	['Z1124274395', '3-(methanesulfinylmethyl)-N-(quinoline-5-sulfonyl)benzamide', 'Z1124274395', '3-(methanesulfinylmethyl)-N-(quinoline-5-sulfonyl)benzamide', None]	388.055149	1.5861499999999995	both	enamdisc	pluskal_enamine_5008_J14_id
HOXHRANVFGPSRY-UHFFFAOYSA-N	HOXHRANVFGPSRY	CC(c1nnnn1C1CCCCC1)N1CCOC(c2ccccc2)C1	CC(c1nnnn1C1CCCCC1)N1CCOC(c2ccccc2)C1	Z1816990095	['Z1816990095', '4-[1-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]-2-phenylmorpholine', 'Z1816990095', '4-[1-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]-2-phenylmorpholine', None]	341.22156	3.203380000000002	positive	enamdisc	pluskal_enamine_5008_J15_id
SSCJTZIYYXWBCR-UHFFFAOYSA-N	SSCJTZIYYXWBCR	CN(C)C(=O)c1cc(NC(=O)c2cn(C(C)(C)C)nn2)ncc1	CN(C)C(=O)c1cc(NC(=O)c2cn(C(C)(C)C)nn2)ncc1	Z1846051137	['Z1846051137', '2-(1-tert-butyl-1H-1,2,3-triazole-4-amido)-N,N-dimethylpyridine-4-carboxamide', 'Z1846051137', '2-(1-tert-butyl-1H-1,2,3-triazole-4-amido)-N,N-dimethylpyridine-4-carboxamide', None]	316.164774	0.892169999999999	positive	enamdisc	pluskal_enamine_5008_J15_id
BHIXJQINYHAEHY-UHFFFAOYSA-N	BHIXJQINYHAEHY	Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1	Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1	Z2656727531	['Z2656727531', '2-[3-(1-methyl-1H-pyrazol-4-yl)furan-2-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-amine', 'Z2656727531', '2-[3-(1-methyl-1H-pyrazol-4-yl)furan-2-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-amine', None]	300.158626	1.19877	positive	enamdisc	pluskal_enamine_5008_J15_id
OFRKKKULYSYOHH-UHFFFAOYSA-N	OFRKKKULYSYOHH	Cc1cc(-c2cc(C(=O)NC3CCOC3)cnc2)ccc1	Cc1cc(-c2cc(C(=O)NC3CCOC3)cnc2)ccc1	Z1500216327	['Z1500216327', '5-(3-methylphenyl)-N-(oxolan-3-yl)pyridine-3-carboxamide', 'Z1500216327', '5-(3-methylphenyl)-N-(oxolan-3-yl)pyridine-3-carboxamide', None]	282.136828	2.08628	both	enamdisc	pluskal_enamine_5008_J15_id
HOENHQLJHFJTEU-UHFFFAOYSA-N	HOENHQLJHFJTEU	CC(C)N1CCN(c2ccc(C(=O)NCC3CCCCC3O)cc2)CC1	CC(C)N1CCN(c2ccc(C(=O)NCC3CCCCC3O)cc2)CC1	AKOS033194669	['AKOS033194669', 'Z1252263498', 'N-[(2-hydroxycyclohexyl)methyl]-4-[4-(propan-2-yl)piperazin-1-yl]benzamide', 'AKOS033194669', 'N-[(2-hydroxycyclohexyl)methyl]-4-[4-(propan-2-yl)piperazin-1-yl]benzamide', None]	359.257277	2.0625799999999987	both	enamdisc	pluskal_enamine_5008_J15_id
CROGXTYHAJHANJ-UHFFFAOYSA-N	CROGXTYHAJHANJ	CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br	CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br	Z1986979405	['Z1986979405', '2-(2-bromophenyl)-2-methyl-N-({2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-3-yl}methyl)propanamide', 'Z1986979405', '2-(2-bromophenyl)-2-methyl-N-({2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-3-yl}methyl)propanamide', None]	388.07864	3.901150000000002	both	enamdisc	pluskal_enamine_5008_J15_id
BEWAKJSXLTVRFP-UHFFFAOYSA-N	BEWAKJSXLTVRFP	COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1	COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1	Z1238845703	['Z1238845703', '3-(3-carbamoyl-4-methoxybenzenesulfonamido)-3-methylbutanoic acid', 'Z1238845703', '3-(3-carbamoyl-4-methoxybenzenesulfonamido)-3-methylbutanoic acid', None]	330.088557	-0.2994299999999996	both	enamdisc	pluskal_enamine_5008_J15_id
CNFMVKDSMLKZAH-UHFFFAOYSA-N	CNFMVKDSMLKZAH	COC1CC(N(C)C(=O)NCC2CCCOC2)C1	COC1CC(N(C)C(=O)NCC2CCCOC2)C1	Z2110663366	['Z2110663366', '3-methyl-1-[(oxan-3-yl)methyl]-3-[(1s,3s)-3-methoxycyclobutyl]urea', 'Z2110663366', '3-methyl-1-[(oxan-3-yl)methyl]-3-[(1s,3s)-3-methoxycyclobutyl]urea', None]	256.178693	1.2317999999999996	positive	enamdisc	pluskal_enamine_5008_J15_id
QAJCFYDWJXLQQG-UHFFFAOYSA-N	QAJCFYDWJXLQQG	Cc1c(Br)c(S(=O)(=O)NC2(C#N)CC2(C)C)ccc1	Cc1c(Br)c(S(=O)(=O)NC2(C#N)CC2(C)C)ccc1	AKOS033787768	['AKOS033787768', '2-bromo-N-(1-cyano-2,2-dimethylcyclopropyl)-3-methylbenzene-1-sulfonamide', 'AKOS033787768', '2-bromo-N-(1-cyano-2,2-dimethylcyclopropyl)-3-methylbenzene-1-sulfonamide', None]	342.003761	2.565380000000001	negative	enamdisc	pluskal_enamine_5008_J16_id
BYXSMMJDBTXGCJ-FHNKSYRXSA-N	BYXSMMJDBTXGCJ	O=C(NC1C2Cc3ccccc3C21)C1CC(C2CC2)=NO1	O=C(N[C@@H]1[C@H]2Cc3ccccc3[C@H]21)C1CC(C2CC2)=NO1	Z3580417159	['Z3580417159', 'rac-N-[(1R,1aS,6aS)-1H,1aH,6H,6aH-cyclopropa[a]inden-1-yl]-3-cyclopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide', 'Z3580417159', 'rac-N-[(1R,1aS,6aS)-1H,1aH,6H,6aH-cyclopropa[a]inden-1-yl]-3-cyclopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide', None]	282.136828	1.88638	positive	enamdisc	pluskal_enamine_5008_J16_id
RGAYNLWESRHZRN-VOPCEASESA-N	RGAYNLWESRHZRN	CSCC(C)NC(=O)NC1CCOC1c1ccc(F)c(F)c1	CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1	rac-1-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-3-[1-(methylsulfanyl)propan-2-yl]urea	['rac-1-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-3-[1-(methylsulfanyl)propan-2-yl]urea']	330.121355	2.790790000000001	both	enamdisc	pluskal_enamine_5008_J16_id
FNLIDCFDDNBNJY-UHFFFAOYSA-N	FNLIDCFDDNBNJY	O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1	O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1	Z643653834	['Z643653834', '2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole', 'Z643653834', '2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole', None]	300.158626	1.3565699999999998	positive	enamdisc	pluskal_enamine_5008_J16_id
RRXWHSMAZOUKIG-UHFFFAOYSA-N	RRXWHSMAZOUKIG	Cc1c(Br)c(C(=O)N2CC(C)C2)n[nH]1	Cc1c(Br)c(C(=O)N2CC(C)C2)n[nH]1	Z2014380628	['Z2014380628', '4-bromo-3-methyl-5-(3-methylazetidine-1-carbonyl)-1H-pyrazole', 'Z2014380628', '4-bromo-3-methyl-5-(3-methylazetidine-1-carbonyl)-1H-pyrazole', None]	257.016374	1.4631	both	enamdisc	pluskal_enamine_5008_J16_id
UADIBECJOOSZPB-UHFFFAOYSA-N	UADIBECJOOSZPB	Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1	Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1	Z1822938681	['Z1822938681', '1-(2-methylphenyl)-N-{1-[2-(pyridin-4-yl)ethyl]-1H-pyrazol-3-yl}cyclobutane-1-carboxamide', 'Z1822938681', '1-(2-methylphenyl)-N-{1-[2-(pyridin-4-yl)ethyl]-1H-pyrazol-3-yl}cyclobutane-1-carboxamide', None]	360.195011	3.3448800000000025	positive	enamdisc	pluskal_enamine_5008_J16_id
ODGHBIFYNXGAGX-UHFFFAOYSA-N	ODGHBIFYNXGAGX	CN(Cc1ccco1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1	CN(Cc1ccco1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1	AKOS008593998	['AKOS008593998', 'Z32456455', '3-[(2-fluorophenyl)sulfamoyl]-N-(furan-2-ylmethyl)-N-methylbenzamide', '3-[(2-fluorophenyl)sulfamoyl]-N-[(furan-2-yl)methyl]-N-methylbenzamide', 'AKOS008593998', '3-[(2-fluorophenyl)sulfamoyl]-N-[(furan-2-yl)methyl]-N-methylbenzamide', None]	388.089306	2.893660000000001	both	enamdisc	pluskal_enamine_5008_J16_id
RBAOXKBBZJENEP-UHFFFAOYSA-N	RBAOXKBBZJENEP	Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1	Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1	AKOS033716202	"['AKOS033716202' 'Z1984462740'
 '5-Methyl-5-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]piperidin-2-one']"	316.189926	1.2978999999999996	positive	enamdisc	pluskal_enamine_5008_J16_id
IOOZNCLKVQZBGI-UHFFFAOYSA-N	IOOZNCLKVQZBGI	NC(=O)c1c(F)ccc(NC(=O)c2ccccc2OC(F)(F)F)c1	NC(=O)c1c(F)ccc(NC(=O)c2ccccc2OC(F)(F)F)c1	Z1590623026	['Z1590623026', '2-fluoro-5-[2-(trifluoromethoxy)benzamido]benzamide', 'Z1590623026', '2-fluoro-5-[2-(trifluoromethoxy)benzamido]benzamide', None]	342.062755	2.1230600000000006	both	enamdisc	pluskal_enamine_5008_J17_id
NSWJJCXVRCMKDD-UHFFFAOYSA-N	NSWJJCXVRCMKDD	c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1	c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1	Z1989762438	['Z1989762438', '9-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane', 'Z1989762438', '9-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane', None]	300.158626	1.0138799999999994	positive	enamdisc	pluskal_enamine_5008_J17_id
CAPKNOYNNPWDNR-NGKGQXKNSA-N	CAPKNOYNNPWDNR	O=S(=O)(NC1CC(Cn2cccn2)CC1O)c1cccc(C2CC2)c1	O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1	Z3686195743	['Z3686195743', 'rac-3-cyclopropyl-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]benzene-1-sulfonamide', 'Z3686195743', 'rac-3-cyclopropyl-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]benzene-1-sulfonamide', None]	361.146013	1.7157799999999994	both	enamdisc	pluskal_enamine_5008_J17_id
VXOAOUQUIUEXNR-UHFFFAOYSA-N	VXOAOUQUIUEXNR	O=S(=O)(CC1CCCO1)Nc1ccccc1O	O=S(=O)(CC1CCCO1)Nc1ccccc1O	AKOS012550141	"['AKOS012550141' 'N-(2-hydroxyphenyl)-1-(oxolan-2-yl)methanesulfonamide'
 'Z1104877523']"	257.072179	0.4698799999999997	negative	enamdisc	pluskal_enamine_5008_J17_id
VDPOKQNSGJBYAD-UHFFFAOYSA-N	VDPOKQNSGJBYAD	CC(N)CCNS(=O)(=O)c1cc2c(cc1)CCCC2	CC(N)CCNS(=O)(=O)c1cc2c(cc1)CCCC2	AKOS006181269	"['AKOS006181269' 'Z1105496688'
 'N-(3-aminobutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide']"	282.140199	1.36357	positive	enamdisc	pluskal_enamine_5008_J17_id
DCKRIOUHCIPTGC-UHFFFAOYSA-N	DCKRIOUHCIPTGC	O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1	O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1	AKOS034103414	['AKOS034103414', 'Z2966686170', 'N-[1-[(3-fluorophenyl)methyl]-6-oxopyridin-3-yl]oxane-3-carboxamide', 'N-{1-[(3-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridin-3-yl}oxane-3-carboxamide', 'AKOS034103414', 'N-{1-[(3-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridin-3-yl}oxane-3-carboxamide', None]	330.137971	2.8653700000000013	both	enamdisc	pluskal_enamine_5008_J17_id
OLJCFUJABMVYOT-CQSZACIVSA-N	OLJCFUJABMVYOT	Cc1cc(N2CCN(C(=O)C3CC3(C)C)CC2)nc(C(C)C)n1	Cc1cc(N2CCN(C(=O)[C@H]3CC3(C)C)CC2)nc(C(C)C)n1	Z1505754786	['Z1505754786', '[(1S)-2,2-dimethylcyclopropyl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone', '4-{4-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperazin-1-yl}-6-methyl-2-(propan-2-yl)pyrimidine', 'Z1505754786', '4-{4-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperazin-1-yl}-6-methyl-2-(propan-2-yl)pyrimidine', None]	316.226312	2.11309	positive	enamdisc	pluskal_enamine_5008_J17_id
UKHFRUPNCNPJJH-UHFFFAOYSA-N	UKHFRUPNCNPJJH	COC(=O)c1ccc(-c2nc(CN3CCOC(C4CCCO4)C3)cs2)cc1	COC(=O)c1ccc(-c2nc(CN3CCOC(C4CCCO4)C3)cs2)cc1	Z1400715275	['Z1400715275', 'methyl 4-(4-{[2-(oxolan-2-yl)morpholin-4-yl]methyl}-1,3-thiazol-2-yl)benzoate', 'Z1400715275', 'methyl 4-(4-{[2-(oxolan-2-yl)morpholin-4-yl]methyl}-1,3-thiazol-2-yl)benzoate', None]	388.145678	2.4870600000000005	positive	enamdisc	pluskal_enamine_5008_J17_id
PSMLXMBRMNHKNC-UHFFFAOYSA-N	PSMLXMBRMNHKNC	N#Cc1cnc(N2CCC(C(=O)N(C3CC3)C3CCS(=O)(=O)C3)CC2)cc1	N#Cc1cnc(N2CCC(C(=O)N(C3CC3)C3CCS(=O)(=O)C3)CC2)cc1	Z225496278	['Z225496278', '1-(5-cyanopyridin-2-yl)-N-cyclopropyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)piperidine-4-carboxamide', 'Z225496278', '1-(5-cyanopyridin-2-yl)-N-cyclopropyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)piperidine-4-carboxamide', None]	388.156912	0.9124600000000004	both	enamdisc	pluskal_enamine_5008_J18_id
ADIUPEWWEFFZKQ-UHFFFAOYSA-N	ADIUPEWWEFFZKQ	Cc1nc(C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)c2ccccn12	Cc1nc(C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)c2ccccn12	4-{3-methylimidazo[1,5-a]pyridine-1-carbonyl}-1lambda6-thia-4-azaspiro[5.5]undecane-1,1-dione	['4-{3-methylimidazo[1,5-a]pyridine-1-carbonyl}-1lambda6-thia-4-azaspiro[5.5]undecane-1,1-dione']	361.146013	1.89259	positive	enamdisc	pluskal_enamine_5008_J18_id
QWUWXFDCKCTBGE-UHFFFAOYSA-N	QWUWXFDCKCTBGE	Cn1nc(C2CC2)cc1S(=O)(=O)Nc1c2cn[nH]c2ccc1	Cn1nc(C2CC2)cc1S(=O)(=O)Nc1c2cn[nH]c2ccc1	Z2992083049	['Z2992083049', '5-cyclopropyl-N-(1H-indazol-4-yl)-2-methylpyrazole-3-sulfonamide', '3-cyclopropyl-N-(1H-indazol-4-yl)-1-methyl-1H-pyrazole-5-sulfonamide', 'Z2992083049', '3-cyclopropyl-N-(1H-indazol-4-yl)-1-methyl-1H-pyrazole-5-sulfonamide', None]	317.094646	1.0028499999999996	both	enamdisc	pluskal_enamine_5008_J18_id
GYVWXFGGVNHIPC-UHFFFAOYSA-N	GYVWXFGGVNHIPC	Cn1ccc(CNC(=O)N2C3CCC2c2ccccc23)n1	Cn1ccc(CNC(=O)N2C3CCC2c2ccccc23)n1	Z1554120311	['Z1554120311', 'N-[(1-methyl-1H-pyrazol-3-yl)methyl]-11-azatricyclo[6.2.1.0,2,7]undeca-2,4,6-triene-11-carboxamide', 'Z1554120311', 'N-[(1-methyl-1H-pyrazol-3-yl)methyl]-11-azatricyclo[6.2.1.0,2,7]undeca-2,4,6-triene-11-carboxamide', None]	282.148061	2.3573700000000004	positive	enamdisc	pluskal_enamine_5008_J18_id
CWIDORXATNZYNZ-UHFFFAOYSA-N	CWIDORXATNZYNZ	COc1c(NC(=O)NCc2nn(C)nc2)cc2NC(=O)CCc2c1	COc1c(NC(=O)NCc2nn(C)nc2)cc2NC(=O)CCc2c1	Z2109700551	['Z2109700551', '1-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-3-[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]urea', 'Z2109700551', '1-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-3-[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]urea', None]	330.144038	-0.3029499999999991	both	enamdisc	pluskal_enamine_5008_J18_id
WUTNHWSFPSJODA-UHFFFAOYSA-N	WUTNHWSFPSJODA	O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1	O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1	AKOS034104137	['AKOS034104137', '6-(2-phenylmorpholin-4-yl)pyrimidin-4-ol', 'AKOS034104137', '6-(2-phenylmorpholin-4-yl)pyrimidin-4-ol', None]	257.116427	1.81237	both	enamdisc	pluskal_enamine_5008_J18_id
ABGZKYLUNKBOCQ-UHFFFAOYSA-N	ABGZKYLUNKBOCQ	CCOc1ncnc(NC2CCN(c3nccnc3)CC2)c1	CCOc1ncnc(NC2CCN(c3nccnc3)CC2)c1	AKOS033556824	['AKOS033556824', 'Z1699314270', '6-ethoxy-N-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-amine', '6-ethoxy-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrimidin-4-amine', 'AKOS033556824', '6-ethoxy-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrimidin-4-amine', None]	300.169859	0.5225700000000002	positive	enamdisc	pluskal_enamine_5008_J18_id
UTPVFYIGVXCPDO-UHFFFAOYSA-N	UTPVFYIGVXCPDO	O=C(NC1CCc2c1cccc2Cl)N1CCCS(=O)(=O)CC1	O=C(NC1CCc2c1cccc2Cl)N1CCCS(=O)(=O)CC1	Z1561023115	['Z1561023115', 'N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1lambda6,4-thiazepane-4-carboxamide', 'Z1561023115', 'N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1lambda6,4-thiazepane-4-carboxamide', None]	342.080491	2.04798	both	enamdisc	pluskal_enamine_5008_J18_id
PVCIJBGSIBTOEZ-UHFFFAOYSA-N	PVCIJBGSIBTOEZ	Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1	Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1	Z2437673272	['Z2437673272', 'N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrrolidin-3-yl)propanamide', 'Z2437673272', 'N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrrolidin-3-yl)propanamide', None]	330.151432	2.2800899999999995	both	enamdisc	pluskal_enamine_5008_J19_id
BQRVMBHTJRHSSG-UHFFFAOYSA-N	BQRVMBHTJRHSSG	CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1	CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1	Z2044710382	['Z2044710382', '4-ethyl-2-(4-{4-methyl-octahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl}-1H-pyrazol-1-yl)-1,3-thiazole', 'Z2044710382', '4-ethyl-2-(4-{4-methyl-octahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl}-1H-pyrazol-1-yl)-1,3-thiazole', None]	361.157246	1.1368699999999996	positive	enamdisc	pluskal_enamine_5008_J19_id
JFYNCLQSMHYYQR-STQMWFEESA-N	JFYNCLQSMHYYQR	COc1ccccc1S(=O)(=O)N1CC(O)C(N2CCOCC2)C1	COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1	rac-(3R,4R)-1-(2-methoxybenzenesulfonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol	['rac-(3R,4R)-1-(2-methoxybenzenesulfonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol']	342.124943	-0.8092199999999985	both	enamdisc	pluskal_enamine_5008_J19_id
AUTRERXVZHIIPD-UHFFFAOYSA-N	AUTRERXVZHIIPD	COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2	COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2	AKOS025617132	['AKOS025617132', 'Z1455000800', '1-(6-methoxy-2H-chromene-3-carbonyl)piperidine-4-carboxylic acid', 'AKOS025617132', '1-(6-methoxy-2H-chromene-3-carbonyl)piperidine-4-carboxylic acid', None]	317.126323	0.8146699999999998	both	enamdisc	pluskal_enamine_5008_J19_id
BHFIBQXGMBFHKX-UHFFFAOYSA-N	BHFIBQXGMBFHKX	CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1	CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1	N-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(propan-2-yl)morpholine-4-carboxamide	['N-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(propan-2-yl)morpholine-4-carboxamide']	300.204907	0.9843999999999992	both	enamdisc	pluskal_enamine_5008_J19_id
RJLRCOQKLMUPBN-UHFFFAOYSA-N	RJLRCOQKLMUPBN	Cc1ccc(S(=O)(=O)NC(CCN2CCC(O)CC2)c2ccccc2)cc1	Cc1ccc(S(=O)(=O)NC(CCN2CCC(O)CC2)c2ccccc2)cc1	Z160824008	['Z160824008', 'N-[3-(4-hydroxypiperidin-1-yl)-1-phenylpropyl]-4-methylbenzene-1-sulfonamide', 'Z160824008', 'N-[3-(4-hydroxypiperidin-1-yl)-1-phenylpropyl]-4-methylbenzene-1-sulfonamide', None]	388.182064	2.6439900000000005	positive	enamdisc	pluskal_enamine_5008_J19_id
NHCIJOXNDADONA-UHFFFAOYSA-N	NHCIJOXNDADONA	Cn1c(=O)ccc2c1cc(NC(=O)NC1CC1)cc2	Cn1c(=O)ccc2c1cc(NC(=O)NC1CC1)cc2	Z1900118245	['Z1900118245', '3-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea', 'Z1900118245', '3-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea', None]	257.116427	1.91326	both	enamdisc	pluskal_enamine_5008_J19_id
RCZPLBXXFAJBHZ-UHFFFAOYSA-N	RCZPLBXXFAJBHZ	c1nn2CC(NCc3ccc(C4CCC4)cc3)CCc2n1	c1nn2CC(NCc3ccc(C4CCC4)cc3)CCc2n1	Z1902473520	['Z1902473520', 'N-[(4-cyclobutylphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-amine', 'Z1902473520', 'N-[(4-cyclobutylphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-amine', None]	282.184447	2.4860700000000007	positive	enamdisc	pluskal_enamine_5008_J19_id
OXEJQLBYUBZPNZ-MSOLQXFVSA-N	OXEJQLBYUBZPNZ	COc1ccc(CNC(=O)CN2CCC(N3C(=O)OC4CNCC43)CC2)cc1	COc1ccc(CNC(=O)CN2CCC(N3C(=O)O[C@H]4CNC[C@H]43)CC2)cc1	Z2722448174	['Z2722448174', 'rac-2-{4-[(3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-3-yl]piperidin-1-yl}-N-[(4-methoxyphenyl)methyl]acetamide', 'Z2722448174', 'rac-2-{4-[(3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-3-yl]piperidin-1-yl}-N-[(4-methoxyphenyl)methyl]acetamide', None]	388.211055	0.0512800000000022	both	enamdisc	pluskal_enamine_5008_J20_id
JEPQXTGMKKNMBF-UHFFFAOYSA-N	JEPQXTGMKKNMBF	O=C(NCc1coc2ccccc12)N1CCOC2(CCCOC2)C1	O=C(NCc1coc2ccccc12)N1CCOC2(CCCOC2)C1	Z2097645291	['Z2097645291', 'N-[(1-benzofuran-3-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', 'Z2097645291', 'N-[(1-benzofuran-3-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', None]	330.157957	2.04067	positive	enamdisc	pluskal_enamine_5008_J20_id
STHQLVAXUQBVCF-UHFFFAOYSA-N	STHQLVAXUQBVCF	COc1c(C(N)c2ccccc2)cc(Cl)cc1	COc1c(C(N)c2ccccc2)cc(Cl)cc1	AKOS000163670	['AKOS000163670', '(5-chloro-2-methoxyphenyl)(phenyl)methanamine', 'EN300-6478347', '89573-43-3', '1-(5-chloro-2-methoxyphenyl)-1-phenylmethanamine hydrochloride', 'AKOS000163670', '1-(5-chloro-2-methoxyphenyl)-1-phenylmethanamine hydrochloride', None]	247.076392	2.824870000000001	missing	enamdisc	pluskal_enamine_5008_J20_id
DBGSOTKKFHGXME-UHFFFAOYSA-N	DBGSOTKKFHGXME	Cc1c(C)cc(-c2cc(F)c(C(=O)NCCC(=O)N(C)C)cc2)cc1	Cc1c(C)cc(-c2cc(F)c(C(=O)NCCC(=O)N(C)C)cc2)cc1	Z1147766458	"['Z1147766458', ""3-({3-fluoro-3',4'-dimethyl-[1,1'-biphenyl]-4-yl}formamido)-N,N-dimethylpropanamide"", 'Z1147766458', ""3-({3-fluoro-3',4'-dimethyl-[1,1'-biphenyl]-4-yl}formamido)-N,N-dimethylpropanamide"", None]"	342.174356	2.7734900000000016	positive	enamdisc	pluskal_enamine_5008_J20_id
LOZHNDZTOTVBDG-UHFFFAOYSA-N	LOZHNDZTOTVBDG	Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCC(F)(F)F)c1	Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCC(F)(F)F)c1	AKOS017222450	"['AKOS017222450', 'Z434566882', 'N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide', ""1',3',5'-trimethyl-N-(2,2,2-trifluoroethyl)-1H,1'H-[3,4'-bipyrazole]-5-carboxamide"", 'AKOS017222450', ""1',3',5'-trimethyl-N-(2,2,2-trifluoroethyl)-1H,1'H-[3,4'-bipyrazole]-5-carboxamide"", None]"	301.115045	1.174989999999999	both	enamdisc	pluskal_enamine_5008_J20_id
BFPNJYYSOLZUJR-UHFFFAOYSA-N	BFPNJYYSOLZUJR	Cc1cc(-n2c(C)cc(C(=O)N3CCCC3C(=O)O)c2C)no1	Cc1cc(-n2c(C)cc(C(=O)N3CCCC3C(=O)O)c2C)no1	AKOS025623113	['AKOS025623113', '1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid', 'AKOS025623113', '1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid', None]	317.137556	1.67091	both	enamdisc	pluskal_enamine_5008_J20_id
FDHQDRPBKBIJEO-UHFFFAOYSA-N	FDHQDRPBKBIJEO	CCS(=O)(=O)NC(C)c1nn2CCCCc2c1	CCS(=O)(=O)NC(C)c1nn2CCCCc2c1	Z3290444812	['Z3290444812', 'N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}ethyl)ethane-1-sulfonamide', 'Z3290444812', 'N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}ethyl)ethane-1-sulfonamide', None]	257.119798	1.1102799999999993	positive	enamdisc	pluskal_enamine_5008_J20_id
GKWXCZYENAIDOW-UHFFFAOYSA-N	GKWXCZYENAIDOW	CCOC(=O)NC1CCN(C(=O)c2c3c(=O)[nH]n(C)c3nc(C)c2)CC1	CCOC(=O)NC1CCN(C(=O)c2c3c(=O)[nH]n(C)c3nc(C)c2)CC1	Z828532692	['Z828532692', 'ethyl N-(1-{1,6-dimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-4-yl)carbamate', 'Z828532692', 'ethyl N-(1-{1,6-dimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-4-yl)carbamate', None]	361.175004	1.28277	both	enamdisc	pluskal_enamine_5008_J20_id
NBZUQHVXLDDYIX-UHFFFAOYSA-N	NBZUQHVXLDDYIX	CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1	CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1	Z2127143923	"['Z2127143923', ""N'-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-N-[5-(propan-2-yl)-1,2-oxazol-3-yl]ethanediamide"", 'Z2127143923', ""N'-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-N-[5-(propan-2-yl)-1,2-oxazol-3-yl]ethanediamide"", None]"	361.175004	1.1320599999999996	both	enamdisc	pluskal_enamine_5008_J21_id
IUXUNVIVNGGRTL-UHFFFAOYSA-N	IUXUNVIVNGGRTL	Cc1c(C(=O)Nc2cn(C(C)C)nc2)c(C(F)(F)F)n[nH]1	Cc1c(C(=O)Nc2cn(C(C)C)nc2)c(C(F)(F)F)n[nH]1	AKOS033256366	['AKOS033256366', 'Z1319449567', '5-methyl-N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide', 'AKOS033256366', '5-methyl-N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide', None]	301.115045	2.22188	both	enamdisc	pluskal_enamine_5008_J21_id
PXWKLVFXZHHGLY-UHFFFAOYSA-N	PXWKLVFXZHHGLY	CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1	CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1	Z1143316927	['Z1143316927', 'N-(4-acetamidophenyl)-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carboxamide', 'N-(4-acetamidophenyl)-2-[(2-methyl-2,3-dihydro-1H-indol-1-yl)methyl]furan-3-carboxamide', 'Z1143316927', 'N-(4-acetamidophenyl)-2-[(2-methyl-2,3-dihydro-1H-indol-1-yl)methyl]furan-3-carboxamide', None]	389.173942	3.135540000000001	positive	enamdisc	pluskal_enamine_5008_J21_id
OHHXJBSOESFFRH-UHFFFAOYSA-N	OHHXJBSOESFFRH	Cc1nc2c(CCCC2)c(NCc2cn(C)nc2)n1	Cc1nc2c(CCCC2)c(NCc2cn(C)nc2)n1	2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine	['2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine']	257.164046	1.40997	positive	enamdisc	pluskal_enamine_5008_J21_id
CLADARGIGFFUHE-UHFFFAOYSA-N	CLADARGIGFFUHE	Cc1cc(SCc2ccco2)nc(-c2ccccn2)n1	Cc1cc(SCc2ccco2)nc(-c2ccccn2)n1	Z1168160180	['Z1168160180', '4-{[(furan-2-yl)methyl]sulfanyl}-6-methyl-2-(pyridin-2-yl)pyrimidine', 'Z1168160180', '4-{[(furan-2-yl)methyl]sulfanyl}-6-methyl-2-(pyridin-2-yl)pyrimidine', None]	283.077933	3.134870000000001	positive	enamdisc	pluskal_enamine_5008_J21_id
PHRGFQUIELBWNH-UHFFFAOYSA-N	PHRGFQUIELBWNH	NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1	NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1	1-(4-{[2-(1H-1,2,4-triazol-1-yl)ethyl]carbamoyl}phenyl)piperidine-3-carboxamide	['1-(4-{[2-(1H-1,2,4-triazol-1-yl)ethyl]carbamoyl}phenyl)piperidine-3-carboxamide']	342.180424	-0.0255199999999999	both	enamdisc	pluskal_enamine_5008_J21_id
SIYRHWWSCGLQJY-RISCZKNCSA-N	SIYRHWWSCGLQJY	Cn1nc(CNC(=O)C23CCCCC2NCC3)cc1C(F)(F)F	Cn1nc(CNC(=O)[C@]23CCCC[C@H]2NCC3)cc1C(F)(F)F	rac-(3aR,7aS)-N-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]methyl}-octahydro-1H-indole-3a-carboxamide	['rac-(3aR,7aS)-N-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]methyl}-octahydro-1H-indole-3a-carboxamide']	330.166746	1.86798	positive	enamdisc	pluskal_enamine_5008_J21_id
GIZQHVCTBUKCOL-PRHODGIISA-N	GIZQHVCTBUKCOL	Cn1nc(C(F)(F)F)cc1CNC(=O)N1CC2CCC2(N)C1	Cn1nc(C(F)(F)F)cc1CNC(=O)N1C[C@H]2CC[C@@]2(N)C1	rac-(1R,5S)-1-amino-N-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-3-azabicyclo[3.2.0]heptane-3-carboxamide	['rac-(1R,5S)-1-amino-N-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-3-azabicyclo[3.2.0]heptane-3-carboxamide']	317.146345	0.96218	positive	enamdisc	pluskal_enamine_5008_J21_id
GLWZRYGWPKCAMT-UHFFFAOYSA-N	GLWZRYGWPKCAMT	CC(C(=O)NC1CCN(CC(=O)N(C)C)CC1)c1cc2c(cc1)OCO2	CC(C(=O)NC1CCN(CC(=O)N(C)C)CC1)c1cc2c(cc1)OCO2	AKOS033802331	['AKOS033802331', 'Z2209508024', '2-(1,3-dioxaindan-5-yl)-N-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}propanamide', 'AKOS033802331', '2-(1,3-dioxaindan-5-yl)-N-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}propanamide', None]	361.200156	0.2080700000000015	positive	enamdisc	pluskal_enamine_5008_J22_id
GZRRDGXMKNKKQJ-UHFFFAOYSA-N	GZRRDGXMKNKKQJ	O=C(Cc1c[nH]c2c1cccn2)N1CC(C(F)(F)F)C1	O=C(Cc1c[nH]c2c1cccn2)N1CC(C(F)(F)F)C1	Z2142273250	['Z2142273250', '2-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1-[3-(trifluoromethyl)azetidin-1-yl]ethan-1-one', 'Z2142273250', '2-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1-[3-(trifluoromethyl)azetidin-1-yl]ethan-1-one', None]	283.093247	1.64297	both	enamdisc	pluskal_enamine_5008_J22_id
KANNTDBVJJBTMN-UHFFFAOYSA-N	KANNTDBVJJBTMN	O=C(NCc1ccccn1)N1CCOc2c(C1)c(F)ccc2	O=C(NCc1ccccn1)N1CCOc2c(C1)c(F)ccc2	Z2010162001	['Z2010162001', '6-fluoro-N-[(pyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide', 'Z2010162001', '6-fluoro-N-[(pyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide', None]	301.122655	1.75307	positive	enamdisc	pluskal_enamine_5008_J22_id
IUIIRJSBNCSFIO-UHFFFAOYSA-N	IUIIRJSBNCSFIO	O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1	O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1	Z2099246685	['Z2099246685', '5-({1-[2-(1H-indol-1-yl)acetyl]-2,3-dihydro-1H-indol-3-yl}methyl)morpholin-3-one', 'Z2099246685', '5-({1-[2-(1H-indol-1-yl)acetyl]-2,3-dihydro-1H-indol-3-yl}methyl)morpholin-3-one', None]	389.173942	1.81306	both	enamdisc	pluskal_enamine_5008_J22_id
UIQBSVLMOPGDAQ-UHFFFAOYSA-N	UIQBSVLMOPGDAQ	O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1	O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1	(isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone	['(isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone', 'MAR-UCB-f313ec4d-6', 'BDBM496214', 'Z734622964', 'OIK', '4-(4-phenylpiperazine-1-carbonyl)isoquinoline', '(isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone', '4-(4-phenylpiperazine-1-carbonyl)isoquinoline', None]	317.152812	2.3334600000000005	positive	enamdisc	pluskal_enamine_5008_J22_id
XJSKEEUEFFHKSJ-UHFFFAOYSA-N	XJSKEEUEFFHKSJ	COc1cccc(C(=O)N2CCN(C(C)c3nc(C)no3)CC2)c1	COc1cccc(C(=O)N2CCN(C(C)c3nc(C)no3)CC2)c1	1-(3-methoxybenzoyl)-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine	['1-(3-methoxybenzoyl)-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine']	330.169191	1.2790799999999996	positive	enamdisc	pluskal_enamine_5008_J22_id
ZPJOGHZMLFVWCG-UHFFFAOYSA-N	ZPJOGHZMLFVWCG	Cn1cc(C(=O)NC2(C(=O)O)CC2)c2ccccc21	Cn1cc(C(=O)NC2(C(=O)O)CC2)c2ccccc21	AKOS014788566	['AKOS014788566', 'Z1263583037', '1-[(1-methylindole-3-carbonyl)amino]cyclopropane-1-carboxylic acid', '1-(1-methyl-1H-indole-3-amido)cyclopropane-1-carboxylic acid', 'AKOS014788566', '1-(1-methyl-1H-indole-3-amido)cyclopropane-1-carboxylic acid', None]	258.100442	1.0421699999999996	both	enamdisc	pluskal_enamine_5008_J22_id
XSBYHDIOVAYFQJ-UHFFFAOYSA-N	XSBYHDIOVAYFQJ	CCn1c(CCNC(=O)N2CCC3(CCO3)CC2)nc2ccccc21	CCn1c(CCNC(=O)N2CCC3(CCO3)CC2)nc2ccccc21	N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide	['N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide']	342.205576	2.080069999999999	positive	enamdisc	pluskal_enamine_5008_J22_id
POGWMDPVFYZRGI-UHFFFAOYSA-N	POGWMDPVFYZRGI	CCOC(=O)c1cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)ccc1	CCOC(=O)c1cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)ccc1	Z977589960	['Z977589960', 'ethyl 3-[(3-methanesulfonamidopiperidin-1-yl)sulfonyl]benzoate', 'Z977589960', 'ethyl 3-[(3-methanesulfonamidopiperidin-1-yl)sulfonyl]benzoate', None]	390.091928	0.402880000000001	both	enamdisc	pluskal_enamine_5008_K3_id
ZXFNITULYCAENX-UHFFFAOYSA-N	ZXFNITULYCAENX	CC(O)CNC(C)c1cc(S(N)(=O)=O)ccc1	CC(O)CNC(C)c1cc(S(N)(=O)=O)ccc1	3-[1-(2-hydroxypropylamino)ethyl]benzenesulfonamide	['3-[1-(2-hydroxypropylamino)ethyl]benzenesulfonamide', 'Z446264974', '3-{1-[(2-hydroxypropyl)amino]ethyl}benzene-1-sulfonamide', '3-[1-(2-hydroxypropylamino)ethyl]benzenesulfonamide', '3-{1-[(2-hydroxypropyl)amino]ethyl}benzene-1-sulfonamide', None]	258.103813	0.2026800000000003	both	enamdisc	pluskal_enamine_5008_K3_id
CDVGODLGLDLNQH-UHFFFAOYSA-N	CDVGODLGLDLNQH	CC1(C(=O)O)CCCN(C(=O)Cc2c3ccccn3nc2)C1	CC1(C(=O)O)CCCN(C(=O)Cc2c3ccccn3nc2)C1	Z2460770631	['Z2460770631', '3-methyl-1-(2-{pyrazolo[1,5-a]pyridin-3-yl}acetyl)piperidine-3-carboxylic acid', 'Z2460770631', '3-methyl-1-(2-{pyrazolo[1,5-a]pyridin-3-yl}acetyl)piperidine-3-carboxylic acid', None]	301.142641	1.32118	both	enamdisc	pluskal_enamine_5008_K3_id
YYOMWJYDPSNHPR-UHFFFAOYSA-N	YYOMWJYDPSNHPR	COc1ccc(C(CNC(=O)N2CCOC(C)(C)C2)N2CCCC2)cc1	COc1ccc(C(CNC(=O)N2CCOC(C)(C)C2)N2CCCC2)cc1	Z447265580	['Z447265580', 'N-[2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]-2,2-dimethylmorpholine-4-carboxamide', 'Z447265580', 'N-[2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]-2,2-dimethylmorpholine-4-carboxamide', None]	361.236542	2.13538	positive	enamdisc	pluskal_enamine_5008_K3_id
OOEZJHWUOHOAQO-UHFFFAOYSA-N	OOEZJHWUOHOAQO	CCOc1c(-c2noc(C(NC(C)=O)C3CCCC3)n2)cccn1	CCOc1c(-c2noc(C(NC(C)=O)C3CCCC3)n2)cccn1	Z2157145820	['Z2157145820', 'N-{cyclopentyl[3-(2-ethoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide', 'Z2157145820', 'N-{cyclopentyl[3-(2-ethoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide', None]	330.169191	2.00056	positive	enamdisc	pluskal_enamine_5008_K3_id
FPZWNXGOGRIXLQ-UHFFFAOYSA-N	FPZWNXGOGRIXLQ	CCn1ncc2c1cc(NC(=O)N1CCCC1C1CCOCC1)cc2	CCn1ncc2c1cc(NC(=O)N1CCCC1C1CCOCC1)cc2	Z1612067365	['Z1612067365', 'N-(1-ethyl-1H-indazol-6-yl)-2-(oxan-4-yl)pyrrolidine-1-carboxamide', 'Z1612067365', 'N-(1-ethyl-1H-indazol-6-yl)-2-(oxan-4-yl)pyrrolidine-1-carboxamide', None]	342.205576	2.670070000000001	both	enamdisc	pluskal_enamine_5008_K3_id
SPAXNJIICQQOOR-UHFFFAOYSA-N	SPAXNJIICQQOOR	O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1	O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1	Z3870884106	['Z3870884106', '5-{2-[(thian-4-yl)formamido]ethyl}-1H-pyrazole-3-carboxylic acid', 'Z3870884106', '5-{2-[(thian-4-yl)formamido]ethyl}-1H-pyrazole-3-carboxylic acid', None]	283.099062	0.8003799999999994	both	enamdisc	pluskal_enamine_5008_K3_id
VDJUCFIUBJCBGE-HOCLYGCPSA-N	VDJUCFIUBJCBGE	Cc1ccc(CNC(=O)C2OCCC2Cn2cccn2)cc1F	Cc1ccc(CNC(=O)[C@H]2OCC[C@H]2Cn2cccn2)cc1F	rac-(2R,3R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[(1H-pyrazol-1-yl)methyl]oxolane-2-carboxamide	['rac-(2R,3R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[(1H-pyrazol-1-yl)methyl]oxolane-2-carboxamide']	317.153955	1.9427	positive	enamdisc	pluskal_enamine_5008_K3_id
ONVYWVMKJZUBKE-UHFFFAOYSA-N	ONVYWVMKJZUBKE	CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C	CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C	Z2067540944	['Z2067540944', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1,4-dimethyl-1H-pyrazole-5-sulfonamide', 'Z2067540944', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1,4-dimethyl-1H-pyrazole-5-sulfonamide', None]	283.110296	0.2271799999999999	both	enamdisc	pluskal_enamine_5008_K4_id
RRSGSLANIXVOSZ-UHFFFAOYSA-N	RRSGSLANIXVOSZ	CC(C)n1cc(C(=O)N2CCOc3c(ccc(O)c3)C2)cn1	CC(C)n1cc(C(=O)N2CCOc3c(ccc(O)c3)C2)cn1	Z2091973287	['Z2091973287', '4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol', 'Z2091973287', '4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol', None]	301.142641	1.17016	both	enamdisc	pluskal_enamine_5008_K4_id
YKVCYXOJLSAHKP-UHFFFAOYSA-N	YKVCYXOJLSAHKP	Cc1c(NC(=O)CCC(C)(C)C)c2ccccc2[nH]1	Cc1c(NC(=O)CCC(C)(C)C)c2ccccc2[nH]1	Z2881566060	['Z2881566060' '4,4-dimethyl-N-(2-methyl-1H-indol-3-yl)pentanamide']	258.173213	3.3773800000000014	both	enamdisc	pluskal_enamine_5008_K4_id
QAARYJYSCLNSFT-UHFFFAOYSA-N	QAARYJYSCLNSFT	O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F	O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F	Z1603667117	['Z1603667117', '2-(2-fluorophenyl)-2-(4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanamido)acetic acid', 'Z1603667117', '2-(2-fluorophenyl)-2-(4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanamido)acetic acid', None]	390.104956	2.33007	both	enamdisc	pluskal_enamine_5008_K4_id
UYIBVGCPSQLDCB-UHFFFAOYSA-N	UYIBVGCPSQLDCB	Cn1c(N2CCC(c3cc(F)ccc3)CC2)cc(=O)n(C)c1=O	Cn1c(N2CCC(c3cc(F)ccc3)CC2)cc(=O)n(C)c1=O	Z2612052419	['Z2612052419', '6-[4-(3-fluorophenyl)piperidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z2612052419', '6-[4-(3-fluorophenyl)piperidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	317.153955	2.971560000000001	positive	enamdisc	pluskal_enamine_5008_K4_id
UWEPOEZILMKYND-UHFFFAOYSA-N	UWEPOEZILMKYND	Cn1cnc2c(C(=O)N3CCOCC4(CCOCC4)C3)ccnc21	Cn1cnc2c(C(=O)N3CCOCC4(CCOCC4)C3)ccnc21	Z2098547758	['Z2098547758', '11-{3-methyl-3H-imidazo[4,5-b]pyridine-7-carbonyl}-3,8-dioxa-11-azaspiro[5.6]dodecane', 'Z2098547758', '11-{3-methyl-3H-imidazo[4,5-b]pyridine-7-carbonyl}-3,8-dioxa-11-azaspiro[5.6]dodecane', None]	330.169191	0.7543699999999993	positive	enamdisc	pluskal_enamine_5008_K4_id
KXNIWXTYILEWFC-UHFFFAOYSA-N	KXNIWXTYILEWFC	COc1ccccc1N1CCC(NC(=O)N2CCCC2CC(C)O)CC1	COc1ccccc1N1CCC(NC(=O)N2CCCC2CC(C)O)CC1	Z1503155161	['Z1503155161', '2-(2-hydroxypropyl)-N-[1-(2-methoxyphenyl)piperidin-4-yl]pyrrolidine-1-carboxamide', 'Z1503155161', '2-(2-hydroxypropyl)-N-[1-(2-methoxyphenyl)piperidin-4-yl]pyrrolidine-1-carboxamide', None]	361.236542	1.76588	positive	enamdisc	pluskal_enamine_5008_K4_id
JDBBJTWGYHJJED-UHFFFAOYSA-N	JDBBJTWGYHJJED	CC(=O)N(C)C1CCN(C(=O)NCCc2c3cc[nH]c3ccc2)CC1	CC(=O)N(C)C1CCN(C(=O)NCCc2c3cc[nH]c3ccc2)CC1	Z2008114479	['Z2008114479', 'N-[2-(1H-indol-4-yl)ethyl]-4-(N-methylacetamido)piperidine-1-carboxamide', 'Z2008114479', 'N-[2-(1H-indol-4-yl)ethyl]-4-(N-methylacetamido)piperidine-1-carboxamide', None]	342.205576	1.87957	both	enamdisc	pluskal_enamine_5008_K4_id
PNMFGNBDPHJCKG-UHFFFAOYSA-N	PNMFGNBDPHJCKG	O=C(c1cscc1)N1CCCS(=O)(=O)CC1	O=C(c1cscc1)N1CCCS(=O)(=O)CC1	Z1171628108	['Z1171628108', '4-(thiophene-3-carbonyl)-1lambda6,4-thiazepane-1,1-dione', 'Z1171628108', '4-(thiophene-3-carbonyl)-1lambda6,4-thiazepane-1,1-dione', None]	259.033685	0.95409	missing	enamdisc	pluskal_enamine_5008_K5_id
DQJMSEBWFBNMMJ-UHFFFAOYSA-N	DQJMSEBWFBNMMJ	Cc1ccc(C(CNC(=O)c2c(C3CC3)n(C)nc2)N2CCCC2)o1	Cc1ccc(C(CNC(=O)c2c(C3CC3)n(C)nc2)N2CCCC2)o1	Z1001360870	['Z1001360870', '5-cyclopropyl-1-methyl-N-[2-(5-methylfuran-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide', 'Z1001360870', '5-cyclopropyl-1-methyl-N-[2-(5-methylfuran-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide', None]	342.205576	2.5469800000000005	positive	enamdisc	pluskal_enamine_5008_K5_id
BUVRZEOLFUOSEH-UHFFFAOYSA-N	BUVRZEOLFUOSEH	CC1CC(C(=O)O)CN(C(=O)Cc2cc3c(cc2)OCCC3)C1	CC1CC(C(=O)O)CN(C(=O)Cc2cc3c(cc2)OCCC3)C1	Z2446541928	['Z2446541928', '1-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)acetyl]-5-methylpiperidine-3-carboxylic acid', 'Z2446541928', '1-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)acetyl]-5-methylpiperidine-3-carboxylic acid', None]	317.162708	1.55147	both	enamdisc	pluskal_enamine_5008_K5_id
NXOOQLSEMPVQBV-UHFFFAOYSA-N	NXOOQLSEMPVQBV	Cn1nccc1S(=O)(=O)Nc1cn(C(C)(C)C)nc1	Cn1nccc1S(=O)(=O)Nc1cn(C(C)(C)C)nc1	Z1067894764	['Z1067894764', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-1-methyl-1H-pyrazole-5-sulfonamide', 'Z1067894764', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-1-methyl-1H-pyrazole-5-sulfonamide', None]	283.110296	0.6837799999999994	both	enamdisc	pluskal_enamine_5008_K5_id
PUTDGYHZPWZNDA-UHFFFAOYSA-N	PUTDGYHZPWZNDA	COCCN1CCC(NC(=O)N2CCc3cnc(C(C)C)nc3C2)CC1	COCCN1CCC(NC(=O)N2CCc3cnc(C(C)C)nc3C2)CC1	Z1305941360	['Z1305941360', 'N-[1-(2-methoxyethyl)piperidin-4-yl]-2-(propan-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide', 'Z1305941360', 'N-[1-(2-methoxyethyl)piperidin-4-yl]-2-(propan-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide', None]	361.247775	1.61437	positive	enamdisc	pluskal_enamine_5008_K5_id
WFPGJJZVLIXESO-UHFFFAOYSA-N	WFPGJJZVLIXESO	CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3c2cc(Cl)cc3)CC1	CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3c2cc(Cl)cc3)CC1	Z2217711529	['Z2217711529', '2-{1-[1-(5-chloro-1,2-benzoxazol-3-yl)piperidin-4-yl]-N-methylformamido}-N-cyclopropylacetamide', 'Z2217711529', '2-{1-[1-(5-chloro-1,2-benzoxazol-3-yl)piperidin-4-yl]-N-methylformamido}-N-cyclopropylacetamide', None]	390.145868	1.6255700000000002	both	enamdisc	pluskal_enamine_5008_K5_id
ATZCHKHEXTUYOT-HUUCEWRRSA-N	ATZCHKHEXTUYOT	Cn1cc(C2CCOC2C(=O)NOCc2ccccc2)cn1	Cn1cc([C@H]2CCO[C@H]2C(=O)NOCc2ccccc2)cn1	rac-(2R,3R)-N-(benzyloxy)-3-(1-methyl-1H-pyrazol-4-yl)oxolane-2-carboxamide	['rac-(2R,3R)-N-(benzyloxy)-3-(1-methyl-1H-pyrazol-4-yl)oxolane-2-carboxamide']	301.142641	1.4311799999999997	positive	enamdisc	pluskal_enamine_5008_K5_id
LQXJKPBXVSIWRG-UHFFFAOYSA-N	LQXJKPBXVSIWRG	COc1c(OC)cc2CN(C(=O)NCc3c(C)[nH]nc3)CCc2c1	COc1c(OC)cc2CN(C(=O)NCc3c(C)[nH]nc3)CCc2c1	Z535912972	['Z535912972', '6,7-dimethoxy-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z535912972', '6,7-dimethoxy-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	330.169191	0.8595600000000001	positive	enamdisc	pluskal_enamine_5008_K5_id
BUKZPSCHGZOIKG-UHFFFAOYSA-N	BUKZPSCHGZOIKG	CN1CCN(c2cc(N3CCC4(CNC(=O)C4)C3)ncn2)CC1=O	CN1CCN(c2cc(N3CCC4(CNC(=O)C4)C3)ncn2)CC1=O	Z1918685297	['Z1918685297', '7-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-3-one', 'Z1918685297', '7-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-3-one', None]	330.180424	-1.2898199999999966	positive	enamdisc	pluskal_enamine_5008_K6_id
RPGXWSUVPUCLEK-UHFFFAOYSA-N	RPGXWSUVPUCLEK	CC1CC(N2CCCC2)CN1S(=O)(=O)c1c(Br)cco1	CC1CC(N2CCCC2)CN1S(=O)(=O)c1c(Br)cco1	Z2917938713	"['Z2917938713', ""1'-[(3-bromofuran-2-yl)sulfonyl]-5'-methyl-1,3'-bipyrrolidine"", 'Z2917938713', ""1'-[(3-bromofuran-2-yl)sulfonyl]-5'-methyl-1,3'-bipyrrolidine"", None]"	362.029976	2.1813900000000004	positive	enamdisc	pluskal_enamine_5008_K6_id
UJCZBSCLIFNKQK-UHFFFAOYSA-N	UJCZBSCLIFNKQK	Cc1c(NC(=O)c2cc3c(cc2)n(C)cn3)cc(F)cc1	Cc1c(NC(=O)c2cc3c(cc2)n(C)cn3)cc(F)cc1	N-(5-fluoro-2-methylphenyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide	['N-(5-fluoro-2-methylphenyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide']	283.11209	2.3546700000000005	positive	enamdisc	pluskal_enamine_5008_K6_id
ZQJOJGWAZWXFOC-UHFFFAOYSA-N	ZQJOJGWAZWXFOC	O=C(c1c(F)cccc1F)N1CCN(c2ncc(Cl)s2)CC1	O=C(c1c(F)cccc1F)N1CCN(c2ncc(Cl)s2)CC1	AKOS033546921	['AKOS033546921', 'Z1692908742', '[4-(5-Chloro-1,3-thiazol-2-yl)piperazin-1-yl]-(2,6-difluorophenyl)methanone', '1-(5-chloro-1,3-thiazol-2-yl)-4-(2,6-difluorobenzoyl)piperazine', 'AKOS033546921', '1-(5-chloro-1,3-thiazol-2-yl)-4-(2,6-difluorobenzoyl)piperazine', None]	343.035767	2.6017800000000006	positive	enamdisc	pluskal_enamine_5008_K6_id
QFZBOXQIZASUJG-UHFFFAOYSA-N	QFZBOXQIZASUJG	Cc1cc2c(cc1)oc(NC1CCC(=O)NC1=O)n2	Cc1cc2c(cc1)oc(NC1CCC(=O)NC1=O)n2	Z1513491113	['Z1513491113', '3-[(5-methyl-1,3-benzoxazol-2-yl)amino]piperidine-2,6-dione', 'Z1513491113', '3-[(5-methyl-1,3-benzoxazol-2-yl)amino]piperidine-2,6-dione', None]	259.095691	0.4895799999999998	positive	enamdisc	pluskal_enamine_5008_K6_id
CZVHKYJWWCEARJ-UHFFFAOYSA-N	CZVHKYJWWCEARJ	Cc1nc(C(C)(C)NC(=O)c2n[nH]c(C3CCCCC3)c2)no1	Cc1nc(C(C)(C)NC(=O)c2n[nH]c(C3CCCCC3)c2)no1	3-cyclohexyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-1H-pyrazole-5-carboxamide	['3-cyclohexyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-1H-pyrazole-5-carboxamide']	317.185175	2.5950800000000003	both	enamdisc	pluskal_enamine_5008_K6_id
HEONFHNAYMJRQA-UHFFFAOYSA-N	HEONFHNAYMJRQA	CC1(C)CC(NC(=O)c2cc(-c3ccccc3O)n[nH]2)CO1	CC1(C)CC(NC(=O)c2cc(-c3ccccc3O)n[nH]2)CO1	AKOS033998923	['AKOS033998923', 'Z2728337981', 'N-(5,5-dimethyloxolan-3-yl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide', 'N-(5,5-dimethyloxolan-3-yl)-5-(2-hydroxyphenyl)-1H-pyrazole-3-carboxamide', 'AKOS033998923', 'N-(5,5-dimethyloxolan-3-yl)-5-(2-hydroxyphenyl)-1H-pyrazole-3-carboxamide', None]	301.142641	1.1824599999999996	both	enamdisc	pluskal_enamine_5008_K6_id
UKOIPAKDGUTAJS-UHFFFAOYSA-N	UKOIPAKDGUTAJS	O=C1Nc2ccccc2OC1CC(=O)N1CCC(c2c[nH]c3c2cccn3)CC1	O=C1Nc2ccccc2OC1CC(=O)N1CCC(c2c[nH]c3c2cccn3)CC1	2-[2-oxo-2-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one	['2-[2-oxo-2-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one']	390.169191	1.7325499999999998	both	enamdisc	pluskal_enamine_5008_K6_id
SLVGRCYSKFHULY-UHFFFAOYSA-N	SLVGRCYSKFHULY	O=C(NCC1CCCN(CC(=O)N2CCc3c(ccs3)C2)C1)C1CCCN1	O=C(NCC1CCCN(CC(=O)N2CCc3c(ccs3)C2)C1)C1CCCN1	N-{[1-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperidin-3-yl]methyl}pyrrolidine-2-carboxamide	['N-{[1-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperidin-3-yl]methyl}pyrrolidine-2-carboxamide']	390.208947	1.10358	positive	enamdisc	pluskal_enamine_5008_K7_id
WGQGZXXVUGLQAA-UHFFFAOYSA-N	WGQGZXXVUGLQAA	CCOc1nnc(-n2ncc(C(=O)N3CCCC3)c2C)cc1	CCOc1nnc(-n2ncc(C(=O)N3CCCC3)c2C)cc1	Z237747136	['Z237747136', '3-ethoxy-6-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]pyridazine', 'Z237747136', '3-ethoxy-6-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]pyridazine', None]	301.153875	0.8435799999999996	positive	enamdisc	pluskal_enamine_5008_K7_id
MUCYNPORKITGIB-UHFFFAOYSA-N	MUCYNPORKITGIB	Cc1cc2ccccc2nc1C(=O)N1CC2CC1C2c1c(C(N)=O)nco1	Cc1cc2ccccc2nc1C(=O)N1CC2CC1C2c1c(C(N)=O)nco1	Z3416857564	['Z3416857564', '5-[2-(3-methylquinoline-2-carbonyl)-2-azabicyclo[2.1.1]hexan-5-yl]-1,3-oxazole-4-carboxamide', 'Z3416857564', '5-[2-(3-methylquinoline-2-carbonyl)-2-azabicyclo[2.1.1]hexan-5-yl]-1,3-oxazole-4-carboxamide', None]	362.13789	1.6109600000000002	positive	enamdisc	pluskal_enamine_5008_K7_id
RLBIJEGRSZZTCE-UHFFFAOYSA-N	RLBIJEGRSZZTCE	CC1CN(C(=O)c2cncnc2-c2ccccc2)CCO1	CC1CN(C(=O)c2cncnc2-c2ccccc2)CCO1	Z1614627210	['Z1614627210', '(2-Methylmorpholin-4-yl)-(4-phenylpyrimidin-5-yl)methanone', '2-methyl-4-(4-phenylpyrimidine-5-carbonyl)morpholine', 'Z1614627210', '2-methyl-4-(4-phenylpyrimidine-5-carbonyl)morpholine', None]	283.132077	1.56977	positive	enamdisc	pluskal_enamine_5008_K7_id
AHMBZXRATZXNBV-UHFFFAOYSA-N	AHMBZXRATZXNBV	CC1(C)CC(NCc2csc(-c3ccccn3)n2)CC(C)(C)N1	CC1(C)CC(NCc2csc(-c3ccccn3)n2)CC(C)(C)N1	AKOS025415170	['AKOS025415170', 'Z446191090', '2,2,6,6-tetramethyl-N-{[2-(pyridin-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-amine', 'AKOS025415170', '2,2,6,6-tetramethyl-N-{[2-(pyridin-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-amine', None]	330.187818	3.169170000000001	positive	enamdisc	pluskal_enamine_5008_K7_id
DXTVNEBDPQYYNV-UHFFFAOYSA-N	DXTVNEBDPQYYNV	CCNS(=O)(=O)c1nccc(NCCOC)c1	CCNS(=O)(=O)c1nccc(NCCOC)c1	N-ethyl-4-[(2-methoxyethyl)amino]pyridine-2-sulfonamide	['N-ethyl-4-[(2-methoxyethyl)amino]pyridine-2-sulfonamide']	259.099062	-0.0505199999999999	positive	enamdisc	pluskal_enamine_5008_K7_id
HPBWOKAISJCGIA-UHFFFAOYSA-N	HPBWOKAISJCGIA	CS(=O)(=O)CC(=O)NCc1ccc(-n2cnc3ccccc32)cc1	CS(=O)(=O)CC(=O)NCc1ccc(-n2cnc3ccccc32)cc1	Z952021630	['Z952021630', 'N-{[4-(1H-1,3-benzodiazol-1-yl)phenyl]methyl}-2-methanesulfonylacetamide', 'Z952021630', 'N-{[4-(1H-1,3-benzodiazol-1-yl)phenyl]methyl}-2-methanesulfonylacetamide', None]	343.099062	1.0131600000000005	both	enamdisc	pluskal_enamine_5008_K7_id
RLJARBWVZDHIGH-UHFFFAOYSA-N	RLJARBWVZDHIGH	O=C(NCCc1cnccc1)N1CCC(C2CCOCC2)CC1	O=C(NCCc1cnccc1)N1CCC(C2CCOCC2)CC1	CHEMBL5025079	['CHEMBL5025079', 'AKOS033381795', 'Z1499062554', '4-(oxan-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-1-carboxamide', 'CHEMBL5025079', '4-(oxan-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-1-carboxamide', None]	317.210327	2.417590000000001	positive	enamdisc	pluskal_enamine_5008_K7_id
RCOFMNOIPDCWBV-UHFFFAOYSA-N	RCOFMNOIPDCWBV	CC(C)c1noc(CNc2ccccc2-n2cccn2)n1	CC(C)c1noc(CNc2ccccc2-n2cccn2)n1	Z739503358	['Z739503358', 'N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)aniline', 'Z739503358', 'N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)aniline', None]	283.14331	2.31076	positive	enamdisc	pluskal_enamine_5008_K8_id
OCQGXTQJUQOCGE-UHFFFAOYSA-N	OCQGXTQJUQOCGE	O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1	O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1	Z218108166	['Z218108166', '2-(5-oxo-1,4-diazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide', 'Z218108166', '2-(5-oxo-1,4-diazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide', None]	301.179027	0.8926799999999993	positive	enamdisc	pluskal_enamine_5008_K8_id
FBBZZXBUMTXHLA-UHFFFAOYSA-N	FBBZZXBUMTXHLA	COc1c(Cl)cc(C(=O)N2CCN(C3CC3)c3ccccc32)cn1	COc1c(Cl)cc(C(=O)N2CCN(C3CC3)c3ccccc32)cn1	AKOS033750847	['AKOS033750847', 'Z2044326039', '(5-Chloro-6-methoxypyridin-3-yl)-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone', '1-(5-chloro-6-methoxypyridine-3-carbonyl)-4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline', 'AKOS033750847', '1-(5-chloro-6-methoxypyridine-3-carbonyl)-4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline', None]	343.108754	2.09446	positive	enamdisc	pluskal_enamine_5008_K8_id
KKJARWPLBRTCBG-UHFFFAOYSA-N	KKJARWPLBRTCBG	CCc1nnc(CNc2cc(Cl)c(C(=O)N3CCCCC3C)cc2)o1	CCc1nnc(CNc2cc(Cl)c(C(=O)N3CCCCC3C)cc2)o1	3-chloro-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-methylpiperidine-1-carbonyl)aniline	['3-chloro-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-methylpiperidine-1-carbonyl)aniline']	362.150954	3.3673600000000024	both	enamdisc	pluskal_enamine_5008_K8_id
ZSXJXTXMKGWYMB-UHFFFAOYSA-N	ZSXJXTXMKGWYMB	CC(C)CC1C(=O)NCCN1C(=O)c1ccc(OCC2CC2)cc1	CC(C)CC1C(=O)NCCN1C(=O)c1ccc(OCC2CC2)cc1	Z1781097372	['Z1781097372', '4-[4-(cyclopropylmethoxy)benzoyl]-3-(2-methylpropyl)piperazin-2-one', 'Z1781097372', '4-[4-(cyclopropylmethoxy)benzoyl]-3-(2-methylpropyl)piperazin-2-one', None]	330.194343	1.94498	positive	enamdisc	pluskal_enamine_5008_K8_id
HPNSHGWLDURZFA-UHFFFAOYSA-N	HPNSHGWLDURZFA	CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1	CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1	Z1149551686	['Z1149551686', '4,5-dichloro-2-[4-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-indole', 'Z1149551686', '4,5-dichloro-2-[4-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-indole', None]	391.096666	3.568060000000002	both	enamdisc	pluskal_enamine_5008_K8_id
USRGZWIMOROZNY-UHFFFAOYSA-N	USRGZWIMOROZNY	CN1CCOC(CNC(=O)c2ccccc2N2CCCCC2)C1	CN1CCOC(CNC(=O)c2ccccc2N2CCCCC2)C1	AKOS033154330	['AKOS033154330', 'Z1192833522', 'N-[(4-methylmorpholin-2-yl)methyl]-2-(piperidin-1-yl)benzamide', 'AKOS033154330', 'N-[(4-methylmorpholin-2-yl)methyl]-2-(piperidin-1-yl)benzamide', None]	317.210327	1.3019799999999997	positive	enamdisc	pluskal_enamine_5008_K8_id
POMACOVJYPNTKO-UHFFFAOYSA-N	POMACOVJYPNTKO	COc1c2[nH]nc(C(=O)N3CCCCC3)c2ccc1	COc1c2[nH]nc(C(=O)N3CCCCC3)c2ccc1	Z2154097998	['Z2154097998', '7-methoxy-3-(piperidine-1-carbonyl)-1H-indazole', 'Z2154097998', '7-methoxy-3-(piperidine-1-carbonyl)-1H-indazole', None]	259.132077	1.2520599999999995	positive	enamdisc	pluskal_enamine_5008_K8_id
MUOQKDNNXIARJC-UHFFFAOYSA-N	MUOQKDNNXIARJC	CN(Cc1ccccc1)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)o2	CN(Cc1ccccc1)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)o2	MLS000103463	['MLS000103463', 'IFLab1_006199', 'CHEMBL1597925', 'HMS1429J17', 'HMS2250N13', 'AKOS002386612', 'SMR000018792', 'SR-01000013190', 'SR-01000013190-1', 'Z57902429', 'N-benzyl-N-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide', 'MLS000103463', 'N-benzyl-N-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide', None]	318.067428	2.25055	negative	enamdisc	pluskal_enamine_5008_K9_id
OCXJCJQBQAWKTH-IIZJFRANSA-N	OCXJCJQBQAWKTH	CC(C(=O)NC1CCCC1)N1CC(C(=O)O)C(c2ccccc2)C1	CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1	rac-(3R,4S)-1-[1-(cyclopentylcarbamoyl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid	['rac-(3R,4S)-1-[1-(cyclopentylcarbamoyl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid']	330.194343	2.17919	both	enamdisc	pluskal_enamine_5008_K9_id
IWOSXKAVJJNEFW-UHFFFAOYSA-N	IWOSXKAVJJNEFW	NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(cccc3Cl)s2)CC1	NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(cccc3Cl)s2)CC1	1-[1-(4-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide	['1-[1-(4-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide']	391.112126	2.6258700000000017	positive	enamdisc	pluskal_enamine_5008_K9_id
HNLOOQZBZHZGJN-UHFFFAOYSA-N	HNLOOQZBZHZGJN	COCCN1CC(C(=O)N2CCCNC(=O)C2)CC1=O	COCCN1CC(C(=O)N2CCCNC(=O)C2)CC1=O	AKOS012194718	['AKOS012194718', '4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-2-one', 'AKOS012194718', '4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-2-one', None]	283.153206	-1.170199999999998	positive	enamdisc	pluskal_enamine_5008_K9_id
MXCIGSWWPLFONP-UHFFFAOYSA-N	MXCIGSWWPLFONP	O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c(C1)[nH]c(=O)[nH]c2=O	O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c(C1)[nH]c(=O)[nH]c2=O	Z3867031291	['Z3867031291', '7-[2-cyclopropyl-2-(4-fluorophenyl)acetyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-dione', 'Z3867031291', '7-[2-cyclopropyl-2-(4-fluorophenyl)acetyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-dione', None]	343.13322	2.91645	both	enamdisc	pluskal_enamine_5008_K9_id
SWLKIFGKTBATMR-IYBDPMFKSA-N	SWLKIFGKTBATMR	CC1CN(C(=O)c2nn(-c3ccccc3)c(-c3ccccc3)n2)CC(C)O1	C[C@@H]1CN(C(=O)c2nn(-c3ccccc3)c(-c3ccccc3)n2)C[C@H](C)O1	Z1610698694	['Z1610698694', '(2R,6S)-4-(1,5-diphenyl-1H-1,2,4-triazole-3-carbonyl)-2,6-dimethylmorpholine', 'Z1610698694', '(2R,6S)-4-(1,5-diphenyl-1H-1,2,4-triazole-3-carbonyl)-2,6-dimethylmorpholine', None]	362.174276	2.558960000000001	positive	enamdisc	pluskal_enamine_5008_K9_id
NEJGBHDOYXMJQW-UHFFFAOYSA-N	NEJGBHDOYXMJQW	CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21	CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21	Z946872404	['Z946872404', 'N-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxopiperazine-1-carboxamide', 'Z946872404', 'N-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxopiperazine-1-carboxamide', None]	301.179027	1.83108	both	enamdisc	pluskal_enamine_5008_K9_id
YIIRCFDLDQOJFP-UHFFFAOYSA-N	YIIRCFDLDQOJFP	Cc1c(C(=O)NCC2CCC2)c(C)nc(C2CC2)n1	Cc1c(C(=O)NCC2CCC2)c(C)nc(C2CC2)n1	Z3295400109	['Z3295400109', 'N-(cyclobutylmethyl)-2-cyclopropyl-4,6-dimethylpyrimidine-5-carboxamide', 'Z3295400109', 'N-(cyclobutylmethyl)-2-cyclopropyl-4,6-dimethylpyrimidine-5-carboxamide', None]	259.168462	2.2819000000000003	positive	enamdisc	pluskal_enamine_5008_K9_id
PNMBXNKQMQIEPE-RDTXWAMCSA-N	PNMBXNKQMQIEPE	O=C(CN1CC2CCCC2(c2nnc(C3CC3)o2)C1)NCC1CC1	O=C(CN1C[C@H]2CCC[C@@]2(c2nnc(C3CC3)o2)C1)NCC1CC1	rac-2-[(3aR,6aR)-3a-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-octahydrocyclopenta[c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide	['rac-2-[(3aR,6aR)-3a-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-octahydrocyclopenta[c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide']	330.205576	1.71728	positive	enamdisc	pluskal_enamine_5008_K10_id
IWLAFFBBUWWKEV-RBUKOAKNSA-N	IWLAFFBBUWWKEV	NC(=O)c1cc(Oc2ncc(NC(=O)C3CC3c3ccc(F)cc3)cc2)ccc1	NC(=O)c1cc(Oc2ncc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cc2)ccc1	Z1980684959	['Z1980684959', '3-({5-[(1R,2R)-2-(4-fluorophenyl)cyclopropaneamido]pyridin-2-yl}oxy)benzamide', 'Z1980684959', '3-({5-[(1R,2R)-2-(4-fluorophenyl)cyclopropaneamido]pyridin-2-yl}oxy)benzamide', None]	391.13322	2.4392500000000004	both	enamdisc	pluskal_enamine_5008_K10_id
UHEKDKVBXJPUBA-UHFFFAOYSA-N	UHEKDKVBXJPUBA	CCn1nnc(C)c1CNc1nn(-c2ccccc2)nc1	CCn1nnc(C)c1CNc1nn(-c2ccccc2)nc1	Z3365544828	['Z3365544828', 'N-[(1-ethyl-4-methyl-1H-1,2,3-triazol-5-yl)methyl]-2-phenyl-2H-1,2,3-triazol-4-amine', 'Z3365544828', 'N-[(1-ethyl-4-methyl-1H-1,2,3-triazol-5-yl)methyl]-2-phenyl-2H-1,2,3-triazol-4-amine', None]	283.154544	1.1191799999999994	both	enamdisc	pluskal_enamine_5008_K10_id
YVKAUGYBEKFPQY-UHFFFAOYSA-N	YVKAUGYBEKFPQY	c1ccc2c(c1)ncn2CC1CCCN1c1ncnc(N2CCCCC2)c1	c1ccc2c(c1)ncn2CC1CCCN1c1ncnc(N2CCCCC2)c1	Z1517706263	['Z1517706263', '1-({1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl}methyl)-1H-1,3-benzodiazole', 'Z1517706263', '1-({1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl}methyl)-1H-1,3-benzodiazole', None]	362.221895	2.29596	positive	enamdisc	pluskal_enamine_5008_K10_id
ROVFJNAREDYSMD-UHFFFAOYSA-N	ROVFJNAREDYSMD	CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1	CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1	Z1531866058	['Z1531866058', '1-[1-(3,5-dimethylphenyl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea', 'Z1531866058', '1-[1-(3,5-dimethylphenyl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea', None]	301.179027	3.3908000000000023	both	enamdisc	pluskal_enamine_5008_K10_id
BIVIYANQQUPUQI-UHFFFAOYSA-N	BIVIYANQQUPUQI	CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1	CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1	Z736723998	['Z736723998', '4-cyano-N-[1-(dimethylamino)-3-phenylpropan-2-yl]benzene-1-sulfonamide', 'Z736723998', '4-cyano-N-[1-(dimethylamino)-3-phenylpropan-2-yl]benzene-1-sulfonamide', None]	343.135448	1.79205	both	enamdisc	pluskal_enamine_5008_K10_id
BBOMWKYMIAUMRG-UHFFFAOYSA-N	BBOMWKYMIAUMRG	CC1CCCCN1C(=O)Cn1c(=O)sc2ccccc2c1=O	CC1CCCCN1C(=O)Cn1c(=O)sc2ccccc2c1=O	Z1654680586	['Z1654680586', '3-[2-(2-Methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazine-2,4-dione', '3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,3-benzothiazine-2,4-dione', 'Z1654680586', '3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,3-benzothiazine-2,4-dione', None]	318.103813	3.195560000000002	positive	enamdisc	pluskal_enamine_5008_K10_id
ZCJDRBLJNPFHHK-UHFFFAOYSA-N	ZCJDRBLJNPFHHK	O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)N1	O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)N1	58585-25-4	"['58585-25-4' '3-Hydroxy-2-(2,6-dioxopiperidine-3-yl)isoindoline-1-one'
 '3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione'
 '3-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione'
 'SCHEMBL20153862' 'GS-9746' 'EN300-6490993' 'Z3376089940'
 '3-(1-hydroxy-3-oxoisoindolin-2-yl)piperidine-2,6-dione']"	260.079707	-0.17092	negative	enamdisc	pluskal_enamine_5008_K10_id
VNESLEYXDQFXLJ-UHFFFAOYSA-N	VNESLEYXDQFXLJ	CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cocn1	CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cocn1	Z1127761055	['Z1127761055', 'N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-1,3-oxazole-4-carboxamide', 'Z1127761055', 'N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-1,3-oxazole-4-carboxamide', None]	284.077262	2.801470000000001	missing	enamdisc	pluskal_enamine_5008_K11_id
BMQPHYUJGIWIPU-UHFFFAOYSA-N	BMQPHYUJGIWIPU	Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1	Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1	AKOS031636039	['AKOS031636039', '3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-(2,6-dimethylpyridin-3-yl)urea', 'AKOS031636039', '3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-(2,6-dimethylpyridin-3-yl)urea', None]	330.241962	3.127010000000001	both	enamdisc	pluskal_enamine_5008_K11_id
CGICKDULVNXGDY-UHFFFAOYSA-N	CGICKDULVNXGDY	O=C(NC1CCOC1)c1c2ncccc2cc(F)c1	O=C(NC1CCOC1)c1c2ncccc2cc(F)c1	Z1559250752	['Z1559250752' '6-fluoro-N-(oxolan-3-yl)quinoline-8-carboxamide']	260.096106	1.40947	positive	enamdisc	pluskal_enamine_5008_K11_id
OZXMSPWIIYEBCQ-UHFFFAOYSA-N	OZXMSPWIIYEBCQ	Cc1cc(C2CCN(C(=O)CCc3nn(C)cc3)CC2)n[nH]1	Cc1cc(C2CCN(C(=O)CCc3nn(C)cc3)CC2)n[nH]1	Z2223976929	['Z2223976929', '3-(1-methyl-1H-pyrazol-3-yl)-1-[4-(3-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one', 'Z2223976929', '3-(1-methyl-1H-pyrazol-3-yl)-1-[4-(3-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one', None]	301.19026	1.6262899999999998	positive	enamdisc	pluskal_enamine_5008_K11_id
XDXIIIATKLPXDW-UHFFFAOYSA-N	XDXIIIATKLPXDW	CCOC(=O)c1c(Br)ccc(N(C)CCc2ccccn2)n1	CCOC(=O)c1c(Br)ccc(N(C)CCc2ccccn2)n1	Z2849960219	['Z2849960219', 'ethyl 3-bromo-6-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridine-2-carboxylate', 'Z2849960219', 'ethyl 3-bromo-6-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridine-2-carboxylate', None]	363.058239	2.6046700000000005	positive	enamdisc	pluskal_enamine_5008_K11_id
XJMPWXSPWXWQAP-UHFFFAOYSA-N	XJMPWXSPWXWQAP	CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1	CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1	Z2027248821	['Z2027248821', 'N-methyl-4-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]piperazine-1-sulfonamide', 'Z2027248821', 'N-methyl-4-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]piperazine-1-sulfonamide', None]	318.111024	-1.9099099999999969	both	enamdisc	pluskal_enamine_5008_K11_id
NSPRJSKNOFHBMN-UHFFFAOYSA-N	NSPRJSKNOFHBMN	Cc1c(C(=O)NC(CO)c2ccc(F)cc2)nnn1-c1c2ccncc2ccc1	Cc1c(C(=O)NC(CO)c2ccc(F)cc2)nnn1-c1c2ccncc2ccc1	Z1576643825	['Z1576643825', 'N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(isoquinolin-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide', 'Z1576643825', 'N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(isoquinolin-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide', None]	391.144453	1.94386	both	enamdisc	pluskal_enamine_5008_K11_id
PUDFSWJOWMMYQA-UHFFFAOYSA-N	PUDFSWJOWMMYQA	COc1c(C)ccc(C(=O)N2CCN(C(=O)c3c(C)ocn3)CC2)c1	COc1c(C)ccc(C(=O)N2CCN(C(=O)c3c(C)ocn3)CC2)c1	Z917385126	['Z917385126', '1-(3-methoxy-4-methylbenzoyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine', 'Z917385126', '1-(3-methoxy-4-methylbenzoyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine', None]	343.153206	1.2169899999999998	positive	enamdisc	pluskal_enamine_5008_K11_id
CGNYEPIEEINOOD-UHFFFAOYSA-N	CGNYEPIEEINOOD	O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)ns2)C1	O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)ns2)C1	AKOS025621188	['AKOS025621188', 'Z1455164242', '1-(3-phenyl-1,2-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid', 'AKOS025621188', '1-(3-phenyl-1,2-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid', None]	302.072513	1.92207	both	enamdisc	pluskal_enamine_5008_K12_id
QRQJLVHBDHHDBO-UHFFFAOYSA-N	QRQJLVHBDHHDBO	CC1CN(C2CC2)CC1NC(=O)N1Cc2c(cc(Br)cc2)C1	CC1CN(C2CC2)CC1NC(=O)N1Cc2c(cc(Br)cc2)C1	CHEMBL4931895	['CHEMBL4931895', 'Z1693439898', '5-bromo-N-(1-cyclopropyl-4-methylpyrrolidin-3-yl)-2,3-dihydro-1H-isoindole-2-carboxamide', 'CHEMBL4931895', '5-bromo-N-(1-cyclopropyl-4-methylpyrrolidin-3-yl)-2,3-dihydro-1H-isoindole-2-carboxamide', None]	363.094624	2.8475800000000016	positive	enamdisc	pluskal_enamine_5008_K12_id
AZVNSSGJRQMXHF-WDEREUQCSA-N	AZVNSSGJRQMXHF	O=C(NCc1ncn[nH]1)C1CC1c1ccc(F)cc1	O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1	Z1981993617	['Z1981993617', '(1R,2R)-2-(4-fluorophenyl)-N-[(4H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide', 'Z1981993617', '(1R,2R)-2-(4-fluorophenyl)-N-[(4H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide', None]	260.107339	1.2542799999999994	both	enamdisc	pluskal_enamine_5008_K12_id
XNVQKGRINDCFIQ-UHFFFAOYSA-N	XNVQKGRINDCFIQ	CC1CN(c2cc(C(F)(F)F)c(C#N)cc2)CCC1O	CC1CN(c2cc(C(F)(F)F)c(C#N)cc2)CCC1O	Z1744012742	['Z1744012742', '4-(4-hydroxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile', 'Z1744012742', '4-(4-hydroxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile', None]	284.113648	2.294150000000001	missing	enamdisc	pluskal_enamine_5008_K12_id
SHDRXRMTUQTXFE-UHFFFAOYSA-N	SHDRXRMTUQTXFE	Cc1c(NC(=O)CN2C(=O)COc3c2cc(Cl)cc3)cncc1	Cc1c(NC(=O)CN2C(=O)COc3c2cc(Cl)cc3)cncc1	2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide	['2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide', 'BAR-COM-0f94fc3d-48', 'BDBM496593', 'Z1129286283', '2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide', '2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide', '2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide', None]	331.072369	1.1291800000000003	both	enamdisc	pluskal_enamine_5008_K12_id
GBRQXXZJKYWPTR-UHFFFAOYSA-N	GBRQXXZJKYWPTR	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1ccc(-n2cnnc2)cc1	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1ccc(-n2cnnc2)cc1	AKOS032976280	['AKOS032976280', 'Z1005866596', 'N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(4H-1,2,4-triazol-4-yl)benzamide', 'AKOS032976280', 'N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(4H-1,2,4-triazol-4-yl)benzamide', None]	391.16444	1.5656699999999997	both	enamdisc	pluskal_enamine_5008_K12_id
AKNMFKYHSBWRLH-UHFFFAOYSA-N	AKNMFKYHSBWRLH	CC1CCCCN1S(=O)(=O)c1ccc(CCN)cc1	CC1CCCCN1S(=O)(=O)c1ccc(CCN)cc1	498530-53-3	"['498530-53-3' '2-[4-(2-Methyl-piperidine-1-sulfonyl)-phenyl]-ethylamine'
 '2-(4-((2-Methylpiperidin-1-yl)sulfonyl)phenyl)ethanamine'
 '2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]ethanamine'
 '2-{4-[(2-methylpiperidin-1-yl)sulfonyl]phenyl}ethan-1-amine'
 '2-(4-((2-Methylpiperidin-1-yl)sulfonyl)phenyl)ethan-1-amine'
 'ChemDiv2_002445' 'Oprea1_633660' 'CHEMBL4514070'
 'AKNMFKYHSBWRLH-UHFFFAOYSA-N' 'HMS1375P03' 'MFCD03067042' 'AKOS000300841'
 'AKOS016352693' 'NS-04670' 'CS-0283291' 'EN300-1707869'
 '2-(4-[(2-Methyl-1-piperidinyl)sulfonyl]phenyl)ethanamine #'
 '2-{4-[(2-METHYLPIPERIDINO)SULFONYL]PHENYL}-1-ETHANAMINE'
 '2-{4-[(2-Methyl-1-piperidinyl)sulfonyl]phenyl}ethanamine, AldrichCPR'
 '1158551-79-1'
 '2-[4-(2-METHYL-PIPERIDINE-1-SULFONYL)-PHENYL]-ETHYLAMINE HYDROCHLORIDE'
 '2-(4-((2-Methylpiperidin-1-yl)sulfonyl)phenyl)ethanamine hydrochloride'
 '2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]ethanamine;hydrochloride'
 '2-{4-[(2-methylpiperidin-1-yl)sulfonyl]phenyl}ethan-1-amine hydrochloride'
 'AKOS015844724' 'CS-0236399' 'EN300-1707868' 'SR-01000532276'
 'SR-01000532276-1' 'Z3191406536'
 '(2-{4-[(2-methylpiperidin-1-yl)sulfonyl]phenyl}ethyl)amine hydrochloride']"	282.140199	1.58818	positive	enamdisc	pluskal_enamine_5008_K12_id
IUAXXYQLBZRKPA-UHFFFAOYSA-N	IUAXXYQLBZRKPA	Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12	Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12	AKOS034103296	['AKOS034103296', 'Z2966504832', '7-[2-(3-hydroxyphenyl)acetyl]-N,N,3-trimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide', '7-[2-(3-hydroxyphenyl)acetyl]-N,N,3-trimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide', 'AKOS034103296', '7-[2-(3-hydroxyphenyl)acetyl]-N,N,3-trimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide', None]	343.16444	-0.2927199999999998	both	enamdisc	pluskal_enamine_5008_K12_id
KBBWKQYMXJWCAA-UHFFFAOYSA-N	KBBWKQYMXJWCAA	O=S(=O)(Nc1cnc(CC2CC2)nc1)c1cc2c(cc1)COC2	O=S(=O)(Nc1cnc(CC2CC2)nc1)c1cc2c(cc1)COC2	Z2041257149	['Z2041257149', 'N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1,3-dihydro-2-benzofuran-5-sulfonamide', 'Z2041257149', 'N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1,3-dihydro-2-benzofuran-5-sulfonamide', None]	331.099062	1.60735	both	enamdisc	pluskal_enamine_5008_K13_id
VHKADVNWDYUQNV-UHFFFAOYSA-N	VHKADVNWDYUQNV	CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O	CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O	Z1574908655	['Z1574908655', 'N-ethyl-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2-oxo-1-phenylpyrrolidin-3-yl)acetamide', 'Z1574908655', 'N-ethyl-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2-oxo-1-phenylpyrrolidin-3-yl)acetamide', None]	343.16444	0.7550799999999995	positive	enamdisc	pluskal_enamine_5008_K13_id
VAMNDBVEXQRFHC-UHFFFAOYSA-N	VAMNDBVEXQRFHC	COc1cc2nc(C)c(C(=O)N3CCC(O)(Cc4ccncc4)CC3)cc2cc1	COc1cc2nc(C)c(C(=O)N3CCC(O)(Cc4ccncc4)CC3)cc2cc1	Z1978281122	['Z1978281122', '1-(7-methoxy-2-methylquinoline-3-carbonyl)-4-[(pyridin-4-yl)methyl]piperidin-4-ol', 'Z1978281122', '1-(7-methoxy-2-methylquinoline-3-carbonyl)-4-[(pyridin-4-yl)methyl]piperidin-4-ol', None]	391.189592	2.10166	both	enamdisc	pluskal_enamine_5008_K13_id
GGQPMNIIFDFOLS-UHFFFAOYSA-N	GGQPMNIIFDFOLS	Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1	Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1	Z2004595970	['Z2004595970', '4-methanesulfonyl-1-(2-methyl-1H-pyrrole-3-carbonyl)azepane', 'Z2004595970', '4-methanesulfonyl-1-(2-methyl-1H-pyrrole-3-carbonyl)azepane', None]	284.119463	1.253	both	enamdisc	pluskal_enamine_5008_K13_id
KDPXQPOPCXKVJG-UHFFFAOYSA-N	KDPXQPOPCXKVJG	O=C(Nc1cc(OCc2cscn2)ccc1)C1CCCC1	O=C(Nc1cc(OCc2cscn2)ccc1)C1CCCC1	Z997002600	['Z997002600', 'N-{3-[(1,3-thiazol-4-yl)methoxy]phenyl}cyclopentanecarboxamide', 'Z997002600', 'N-{3-[(1,3-thiazol-4-yl)methoxy]phenyl}cyclopentanecarboxamide', None]	302.108899	2.953070000000001	both	enamdisc	pluskal_enamine_5008_K13_id
LDJUNMJNRUDIMM-UHFFFAOYSA-N	LDJUNMJNRUDIMM	O=C(c1cnc2ccccn12)N1CCC(n2ccc(C(F)(F)F)n2)CC1	O=C(c1cnc2ccccn12)N1CCC(n2ccc(C(F)(F)F)n2)CC1	Z1619972729	['Z1619972729', '1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine', 'Z1619972729', '1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine', None]	363.130695	2.7032700000000007	both	enamdisc	pluskal_enamine_5008_K13_id
JEISXOLCWKWYNP-UHFFFAOYSA-N	JEISXOLCWKWYNP	CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCc2n[nH]nc2C1	CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCc2n[nH]nc2C1	Z2027459625	['Z2027459625', 'N-[1-(4-chlorophenyl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-5-carboxamide', 'Z2027459625', 'N-[1-(4-chlorophenyl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-5-carboxamide', None]	318.124739	2.6184700000000003	both	enamdisc	pluskal_enamine_5008_K13_id
UIMVFTOJKIOUCJ-UHFFFAOYSA-N	UIMVFTOJKIOUCJ	CS(=O)(=O)CC1CCCN(C(=O)NC2CC2)C1	CS(=O)(=O)CC1CCCN(C(=O)NC2CC2)C1	Z446394390	['Z446394390', 'N-cyclopropyl-3-(methanesulfonylmethyl)piperidine-1-carboxamide', 'Z446394390', 'N-cyclopropyl-3-(methanesulfonylmethyl)piperidine-1-carboxamide', None]	260.119463	0.615	both	enamdisc	pluskal_enamine_5008_K13_id
WPROXCNZBCCZPX-UHFFFAOYSA-N	WPROXCNZBCCZPX	CC(C)c1cc(C(=O)Nc2ccnn2C)cc(=O)[nH]1	CC(C)c1cc(C(=O)Nc2ccnn2C)cc(=O)[nH]1	Z1591142270	['Z1591142270', '2-hydroxy-N-(1-methyl-1H-pyrazol-5-yl)-6-(propan-2-yl)pyridine-4-carboxamide', 'Z1591142270', '2-hydroxy-N-(1-methyl-1H-pyrazol-5-yl)-6-(propan-2-yl)pyridine-4-carboxamide', None]	260.127326	1.89396	both	enamdisc	pluskal_enamine_5008_K14_id
ZKPSJOOHRRAGFJ-UHFFFAOYSA-N	ZKPSJOOHRRAGFJ	COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cn(C)nc1	COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cn(C)nc1	AKOS034098679	['AKOS034098679', 'Z2961885593', '2-methoxy-2-(1-methylpyrazol-4-yl)-N-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]acetamide', '2-methoxy-2-(1-methyl-1H-pyrazol-4-yl)-N-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}acetamide', 'AKOS034098679', '2-methoxy-2-(1-methyl-1H-pyrazol-4-yl)-N-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}acetamide', None]	331.125609	1.01217	both	enamdisc	pluskal_enamine_5008_K14_id
ULEOQPHWIOCUIR-UHFFFAOYSA-N	ULEOQPHWIOCUIR	O=C(NCc1cnc(OCC(F)(F)F)cc1)C1CC12CCS(=O)(=O)CC2	O=C(NCc1cnc(OCC(F)(F)F)cc1)C1CC12CCS(=O)(=O)CC2	Z2042877610	['Z2042877610', '6,6-dioxo-N-{[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}-6lambda6-thiaspiro[2.5]octane-1-carboxamide', 'Z2042877610', '6,6-dioxo-N-{[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}-6lambda6-thiaspiro[2.5]octane-1-carboxamide', None]	392.101763	1.33668	both	enamdisc	pluskal_enamine_5008_K14_id
AIVSEVACPOBPOX-UHFFFAOYSA-N	AIVSEVACPOBPOX	O=C(NCc1cn2cc(Cl)ccc2n1)C1CC12CCNCC2	O=C(NCc1cn2cc(Cl)ccc2n1)C1CC12CCNCC2	N-({6-chloroimidazo[1,2-a]pyridin-2-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide	['N-({6-chloroimidazo[1,2-a]pyridin-2-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide']	318.124739	1.7246799999999998	both	enamdisc	pluskal_enamine_5008_K14_id
HJHGMQNTZFJDBJ-UHFFFAOYSA-N	HJHGMQNTZFJDBJ	Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CCOCC12CCOC2	Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CCOCC12CCOC2	Z1995538968	['Z1995538968', '6-[1-(2,6-difluorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-2,9-dioxa-6-azaspiro[4.5]decane', 'Z1995538968', '6-[1-(2,6-difluorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-2,9-dioxa-6-azaspiro[4.5]decane', None]	363.139448	1.79099	positive	enamdisc	pluskal_enamine_5008_K14_id
CTYZNNGQQFUYBI-UHFFFAOYSA-N	CTYZNNGQQFUYBI	Cc1c(C)nc(CNc2nc3c(cc(F)cc3)n2C)cc1	Cc1c(C)nc(CNc2nc3c(cc(F)cc3)n2C)cc1	N-[(5,6-dimethylpyridin-2-yl)methyl]-6-fluoro-1-methyl-1H-1,3-benzodiazol-2-amine	['N-[(5,6-dimethylpyridin-2-yl)methyl]-6-fluoro-1-methyl-1H-1,3-benzodiazol-2-amine']	284.143725	2.36318	positive	enamdisc	pluskal_enamine_5008_K14_id
BTOQIOUVKSHYGO-OAHLLOKOSA-N	BTOQIOUVKSHYGO	COc1cc2c(cc1)OCCC2n1cc(CN2CCNC(=O)C2)nn1	COc1cc2c(cc1)OCC[C@H]2n1cc(CN2CCNC(=O)C2)nn1	Z2982744571	['Z2982744571', '4-({1-[(4R)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one', 'Z2982744571', '4-({1-[(4R)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one', None]	343.16444	-0.4438399999999987	positive	enamdisc	pluskal_enamine_5008_K14_id
UHXDZUWZCMZALV-UHFFFAOYSA-N	UHXDZUWZCMZALV	CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1	CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1	Z1963777059	['Z1963777059', '1-acetyl-N-[(1-methylsulfonylcyclopropyl)methyl]piperidine-2-carboxamide', '1-acetyl-N-[(1-methanesulfonylcyclopropyl)methyl]piperidine-2-carboxamide', 'Z1963777059', '1-acetyl-N-[(1-methanesulfonylcyclopropyl)methyl]piperidine-2-carboxamide', None]	302.130028	0.0808000000000008	both	enamdisc	pluskal_enamine_5008_K14_id
UXIFZRONWUFMNZ-UHFFFAOYSA-N	UXIFZRONWUFMNZ	CN1CCCC2(CCN(S(=O)(=O)c3cc4c(cc3)NC(=O)CC4)C2)C1	CN1CCCC2(CCN(S(=O)(=O)c3cc4c(cc3)NC(=O)CC4)C2)C1	Z2218673152	['Z2218673152', '6-({7-methyl-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)-1,2,3,4-tetrahydroquinolin-2-one', 'Z2218673152', '6-({7-methyl-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)-1,2,3,4-tetrahydroquinolin-2-one', None]	363.161663	1.13437	positive	enamdisc	pluskal_enamine_5008_K15_id
ONVHWUZAOPTAMX-UHFFFAOYSA-N	ONVHWUZAOPTAMX	COCCN1CC(C(=O)Nc2cc3c(cc2)[nH]nc3)CC1=O	COCCN1CC(C(=O)Nc2cc3c(cc2)[nH]nc3)CC1=O	Z340521870	['Z340521870', 'N-(1H-indazol-5-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide', 'Z340521870', 'N-(1H-indazol-5-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide', None]	302.13789	0.1872700000000001	both	enamdisc	pluskal_enamine_5008_K15_id
WLSGGUBLUWZWMC-UHFFFAOYSA-N	WLSGGUBLUWZWMC	CC(=O)Nc1c(C)c(NC(=O)C2CC2(C)C)ccc1	CC(=O)Nc1c(C)c(NC(=O)C2CC2(C)C)ccc1	Z1497566674	['Z1497566674', 'N-(3-acetamido-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide', 'Z1497566674', 'N-(3-acetamido-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide', None]	260.152478	2.122089999999999	both	enamdisc	pluskal_enamine_5008_K15_id
PSJVAFXGLHQFHT-UHFFFAOYSA-N	PSJVAFXGLHQFHT	Cn1nncc1C(=O)N1CCCC(C)(c2ccccc2)C1	Cn1nncc1C(=O)N1CCCC(C)(c2ccccc2)C1	Z1986986556	['Z1986986556', '3-methyl-1-(1-methyl-1H-1,2,3-triazole-5-carbonyl)-3-phenylpiperidine', 'Z1986986556', '3-methyl-1-(1-methyl-1H-1,2,3-triazole-5-carbonyl)-3-phenylpiperidine', None]	284.163711	1.89958	positive	enamdisc	pluskal_enamine_5008_K15_id
FJXHDWZWVIXVIV-UHFFFAOYSA-N	FJXHDWZWVIXVIV	O=C(c1c2occc2cc(F)c1)N1CCC(N2CCNC2=O)CC1	O=C(c1c2occc2cc(F)c1)N1CCC(N2CCNC2=O)CC1	AKOS034088070	"['AKOS034088070' 'Z2949373355'
 '1-[1-(5-Fluoro-1-benzofuran-7-carbonyl)piperidin-4-yl]imidazolidin-2-one']"	331.13322	1.7185699999999997	positive	enamdisc	pluskal_enamine_5008_K15_id
HHCJPVXUKRAREL-UHFFFAOYSA-N	HHCJPVXUKRAREL	Cc1c(CC(=O)N2CCCC(C(=O)O)C2)c(=O)n2[nH]ccc2n1	Cc1c(CC(=O)N2CCCC(C(=O)O)C2)c(=O)n2[nH]ccc2n1	AKOS025465245	['AKOS025465245', 'Z1443621254', '1-(2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidine-3-carboxylic acid', 'AKOS025465245', '1-(2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidine-3-carboxylic acid', None]	318.132805	0.7729799999999998	both	enamdisc	pluskal_enamine_5008_K15_id
DLCOCQDXPRPADX-UHFFFAOYSA-N	DLCOCQDXPRPADX	CC1(c2cccc(-c3noc(C4CC4c4ccc(F)cc4)n3)c2)NC(=O)NC1=O	CC1(c2cccc(-c3noc(C4CC4c4ccc(F)cc4)n3)c2)NC(=O)NC1=O	5-(3-{5-[2-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}phenyl)-5-methylimidazolidine-2,4-dione	['5-(3-{5-[2-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}phenyl)-5-methylimidazolidine-2,4-dione']	392.128469	2.6572500000000003	negative	enamdisc	pluskal_enamine_5008_K15_id
YSAIJVLNWDKXRU-UHFFFAOYSA-N	YSAIJVLNWDKXRU	Cc1c(F)ccc(-c2noc(C(C)Nc3cn(C(C)(C)C)nc3)n2)c1	Cc1c(F)ccc(-c2noc(C(C)Nc3cn(C(C)(C)C)nc3)n2)c1	Z1686725243	['Z1686725243', '1-tert-butyl-N-{1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazol-4-amine', 'Z1686725243', '1-tert-butyl-N-{1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazol-4-amine', None]	343.180839	3.438670000000002	positive	enamdisc	pluskal_enamine_5008_K15_id
XGLZSSZCEZBJLZ-UHFFFAOYSA-N	XGLZSSZCEZBJLZ	Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1	Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1	3-{2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy}benzoic acid	['3-{2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethoxy}benzoic acid']	331.153206	1.70808	both	enamdisc	pluskal_enamine_5008_K16_id
DLKUZXYMVFJUQS-UHFFFAOYSA-N	DLKUZXYMVFJUQS	CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2	CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2	AKOS011919044	['AKOS011919044', 'Z993894052', '2-(N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamido)propanoic acid', 'AKOS011919044', '2-(N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamido)propanoic acid', None]	285.067094	0.0899700000000001	negative	enamdisc	pluskal_enamine_5008_K16_id
KDUNQROHCURCDV-UHFFFAOYSA-N	KDUNQROHCURCDV	Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N	Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N	4-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)-1-methyl-1H-pyrazol-5-amine	['4-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)-1-methyl-1H-pyrazol-5-amine']	261.078123	1.02035	positive	enamdisc	pluskal_enamine_5008_K16_id
PYXRRBWMUCBSFY-UHFFFAOYSA-N	PYXRRBWMUCBSFY	O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1	O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1	Z2071263239	['Z2071263239', '4-(1H-pyrazol-4-yl)-1-[2-(pyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]piperidine', 'Z2071263239', '4-(1H-pyrazol-4-yl)-1-[2-(pyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]piperidine', None]	392.182396	3.503760000000001	both	enamdisc	pluskal_enamine_5008_K16_id
FCIZDUQQPGADEW-UHFFFAOYSA-N	FCIZDUQQPGADEW	Cn1ncc2c1nnn(CC(=O)N1CCOCC1C1CC1)c2=O	Cn1ncc2c1nnn(CC(=O)N1CCOCC1C1CC1)c2=O	AKOS033422983	['AKOS033422983', 'Z1552006073', '3-[2-(3-cyclopropylmorpholin-4-yl)-2-oxoethyl]-7-methyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one', 'AKOS033422983', '3-[2-(3-cyclopropylmorpholin-4-yl)-2-oxoethyl]-7-methyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one', None]	318.144038	-0.3661299999999996	positive	enamdisc	pluskal_enamine_5008_K16_id
MPBRXJXQANDDEQ-KEYYUXOJSA-N	MPBRXJXQANDDEQ	CC(C)S(=O)(=O)CC(=O)N1CC(C)(C)OC2(CC3CCC2C3)C1	CC(C)S(=O)(=O)CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1	Z1995005479	"['Z1995005479', ""1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]-2-propan-2-ylsulfonylethanone"", ""1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholin]-4'-yl]-2-(propane-2-sulfonyl)ethan-1-one"", 'Z1995005479', ""1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholin]-4'-yl]-2-(propane-2-sulfonyl)ethan-1-one"", None]"	343.181729	2.0058	positive	enamdisc	pluskal_enamine_5008_K16_id
NKOZQLFEKGRPDG-UHFFFAOYSA-N	NKOZQLFEKGRPDG	Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1	Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1	N-(1-{4-methyl-5-[3-(4-methylphenyl)pyrrolidin-1-yl]-4H-1,2,4-triazol-3-yl}ethyl)methanesulfonamide	['N-(1-{4-methyl-5-[3-(4-methylphenyl)pyrrolidin-1-yl]-4H-1,2,4-triazol-3-yl}ethyl)methanesulfonamide']	363.172896	1.1828799999999997	both	enamdisc	pluskal_enamine_5008_K16_id
ZNLMLGQLWGKZJA-UHFFFAOYSA-N	ZNLMLGQLWGKZJA	O=C(O)C1CCCN(C2CCCN(c3ccccc3)C2=O)C1	O=C(O)C1CCCN(C2CCCN(c3ccccc3)C2=O)C1	AKOS033832798	"['AKOS033832798', 'Z2257415104', '1-(2-Oxo-1-phenylpiperidin-3-yl)piperidine-3-carboxylic acid', ""2'-oxo-1'-phenyl-[1,3'-bipiperidine]-3-carboxylic acid"", 'AKOS033832798', ""2'-oxo-1'-phenyl-[1,3'-bipiperidine]-3-carboxylic acid"", None]"	302.163043	1.59799	both	enamdisc	pluskal_enamine_5008_K16_id
DJWCMSWIZAACRE-UHFFFAOYSA-N	DJWCMSWIZAACRE	CCc1c(C(=O)NC2CCCc3nn(C)cc32)cnn1Cc1ccccc1	CCc1c(C(=O)NC2CCCc3nn(C)cc32)cnn1Cc1ccccc1	Z2012800063	['Z2012800063', '1-benzyl-5-ethyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)-1H-pyrazole-4-carboxamide', 'Z2012800063', '1-benzyl-5-ethyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)-1H-pyrazole-4-carboxamide', None]	363.20591	2.7611500000000007	positive	enamdisc	pluskal_enamine_5008_K17_id
OBFYLPHNGZYBJX-UHFFFAOYSA-N	OBFYLPHNGZYBJX	COc1ccccc1CNC(=O)C1CCCN(C(=O)c2cc3c(cc2)[nH]nc3)C1	COc1ccccc1CNC(=O)C1CCCN(C(=O)c2cc3c(cc2)[nH]nc3)C1	AKOS034790703	['AKOS034790703', 'Z997911344', '1-(1H-indazole-5-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide', 'AKOS034790703', '1-(1H-indazole-5-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide', None]	392.184841	1.7398499999999997	both	enamdisc	pluskal_enamine_5008_K17_id
QZIJMOVJUHVMTB-UHFFFAOYSA-N	QZIJMOVJUHVMTB	CC1(NC(=O)c2ccc(C(=O)NC3CC3)cc2)CCCOC1	CC1(NC(=O)c2ccc(C(=O)NC3CC3)cc2)CCCOC1	N1-cyclopropyl-N4-(3-methyloxan-3-yl)benzene-1,4-dicarboxamide	['N1-cyclopropyl-N4-(3-methyloxan-3-yl)benzene-1,4-dicarboxamide']	302.163043	1.76828	both	enamdisc	pluskal_enamine_5008_K17_id
NVXBVSYOSHQNHV-UHFFFAOYSA-N	NVXBVSYOSHQNHV	O=C(NCc1cc(N2CCCC2=O)ccc1)N1CCCC(CO)C1	O=C(NCc1cc(N2CCCC2=O)ccc1)N1CCCC(CO)C1	Z513326462	['Z513326462', '3-(hydroxymethyl)-N-{[3-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-1-carboxamide', 'Z513326462', '3-(hydroxymethyl)-N-{[3-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-1-carboxamide', None]	331.189592	1.29198	both	enamdisc	pluskal_enamine_5008_K17_id
RIAXIOVLAUBIOK-UHFFFAOYSA-N	RIAXIOVLAUBIOK	COc1cc(OC)cc(-c2nnc3COCCn32)c1	COc1cc(OC)cc(-c2nnc3COCCn32)c1	3-(3,5-dimethoxyphenyl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine	['3-(3,5-dimethoxyphenyl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine']	261.111341	0.1329499999999994	positive	enamdisc	pluskal_enamine_5008_K17_id
HRFIHEINCJZQIH-UHFFFAOYSA-N	HRFIHEINCJZQIH	Cc1cc(C)c2c(c1)CCCN2C(=O)c1nc2ccccc2nn1	Cc1cc(C)c2c(c1)CCCN2C(=O)c1nc2ccccc2nn1	Z3082092487	['Z3082092487', '3-(6,8-dimethyl-1,2,3,4-tetrahydroquinoline-1-carbonyl)-1,2,4-benzotriazine', 'Z3082092487', '3-(6,8-dimethyl-1,2,3,4-tetrahydroquinoline-1-carbonyl)-1,2,4-benzotriazine', None]	318.148061	2.20677	positive	enamdisc	pluskal_enamine_5008_K17_id
GPRXQQFCAQBFLS-UHFFFAOYSA-N	GPRXQQFCAQBFLS	CC(NCc1nc(=O)c2c(ccs2)[nH]1)c1ccccc1	CC(NCc1nc(=O)c2c(ccs2)[nH]1)c1ccccc1	2-{[(1-phenylethyl)amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one	['2-{[(1-phenylethyl)amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one']	285.093583	3.197450000000001	both	enamdisc	pluskal_enamine_5008_K17_id
XTUDWDDSTRGIAP-UHFFFAOYSA-N	XTUDWDDSTRGIAP	O=C(NC1CCOCCC1(F)F)c1cc2c(cc(C(=O)O)s2)[nH]1	O=C(NC1CCOCCC1(F)F)c1cc2c(cc(C(=O)O)s2)[nH]1	Z3389533917	['Z3389533917', '5-[(5,5-difluorooxepan-4-yl)carbamoyl]-4H-thieno[3,2-b]pyrrole-2-carboxylic acid', 'Z3389533917', '5-[(5,5-difluorooxepan-4-yl)carbamoyl]-4H-thieno[3,2-b]pyrrole-2-carboxylic acid', None]	344.064234	1.93386	negative	enamdisc	pluskal_enamine_5008_K17_id
QRSFOBVSUBQNMU-UHFFFAOYSA-N	QRSFOBVSUBQNMU	O=C1CC(c2ccccc2)N(C(=O)NC2CCC(O)CC2)CCN1	O=C1CC(c2ccccc2)N(C(=O)NC2CCC(O)CC2)CCN1	Z1507450060	['Z1507450060', '5-oxo-7-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1,4-diazepane-1-carboxamide', 'Z1507450060', '5-oxo-7-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1,4-diazepane-1-carboxamide', None]	331.189592	1.5079899999999995	both	enamdisc	pluskal_enamine_5008_K18_id
HGRIDQXGHWUNLY-CHWSQXEVSA-N	HGRIDQXGHWUNLY	NC1c2ccccc2CC1NC(=O)N1CCOCC1	N[C@@H]1c2ccccc2C[C@H]1NC(=O)N1CCOCC1	Z2932002413	['Z2932002413', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]morpholine-4-carboxamide', 'Z2932002413', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]morpholine-4-carboxamide', None]	261.147727	0.5434800000000002	positive	enamdisc	pluskal_enamine_5008_K18_id
FTDQMYKQLSXJTG-UHFFFAOYSA-N	FTDQMYKQLSXJTG	O=C(Nc1cc2c(cc1)[nH]nc2)C1CCn2c(cnc2C2CCCCC2)C1	O=C(Nc1cc2c(cc1)[nH]nc2)C1CCn2c(cnc2C2CCCCC2)C1	Z1614093707	['Z1614093707', '3-cyclohexyl-N-(1H-indazol-5-yl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxamide', 'Z1614093707', '3-cyclohexyl-N-(1H-indazol-5-yl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxamide', None]	363.20591	3.0897500000000013	both	enamdisc	pluskal_enamine_5008_K18_id
UNCIYJPQRYWZPZ-UHFFFAOYSA-N	UNCIYJPQRYWZPZ	Cc1ccc(S(=O)(=O)Nc2c(C)c(-n3cn[nH]c3=O)ccc2)cc1	Cc1ccc(S(=O)(=O)Nc2c(C)c(-n3cn[nH]c3=O)ccc2)cc1	Z2179059201	['Z2179059201', '4-methyl-N-[2-methyl-3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)phenyl]benzene-1-sulfonamide', 'Z2179059201', '4-methyl-N-[2-methyl-3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)phenyl]benzene-1-sulfonamide', None]	344.094311	2.09008	both	enamdisc	pluskal_enamine_5008_K18_id
ZJWUAGIRLBCXPT-UHFFFAOYSA-N	ZJWUAGIRLBCXPT	CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cc(N2CCNC2=O)ccc1	CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cc(N2CCNC2=O)ccc1	Z645525170	['Z645525170', 'N-{[4-(cyclopropylcarbamoyl)phenyl]methyl}-N-methyl-3-(2-oxoimidazolidin-1-yl)benzamide', 'Z645525170', 'N-{[4-(cyclopropylcarbamoyl)phenyl]methyl}-N-methyl-3-(2-oxoimidazolidin-1-yl)benzamide', None]	392.184841	1.83586	both	enamdisc	pluskal_enamine_5008_K18_id
XVWPCNYKRFUNQO-UHFFFAOYSA-N	XVWPCNYKRFUNQO	O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1	O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1	Z1031605456	['Z1031605456', '4-[3-(pyridin-4-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-2-one', 'Z1031605456', '4-[3-(pyridin-4-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-2-one', None]	285.122575	-0.00093	both	enamdisc	pluskal_enamine_5008_K18_id
XTGWSWNAZAGQTI-ZIAGYGMSSA-N	XTGWSWNAZAGQTI	CN1CC2C(CCCN2C(=O)c2cn(C3CCC3)nc2)C1=O	CN1C[C@@H]2[C@@H](CCCN2C(=O)c2cn(C3CCC3)nc2)C1=O	AKOS034822350	['AKOS034822350', 'Z2959592210', '(4aR,7aS)-1-(1-cyclobutylpyrazole-4-carbonyl)-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one', '(4aR,7aS)-1-(1-cyclobutyl-1H-pyrazole-4-carbonyl)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one', 'AKOS034822350', '(4aR,7aS)-1-(1-cyclobutyl-1H-pyrazole-4-carbonyl)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one', None]	302.174276	1.2461899999999997	positive	enamdisc	pluskal_enamine_5008_K18_id
FVBHRIVKYXUNNA-UHFFFAOYSA-N	FVBHRIVKYXUNNA	CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1	CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1	Z2077793393	['Z2077793393', 'N-(4-ethyl-4H-1,2,4-triazol-3-yl)-4-(3-fluorophenyl)oxane-4-carboxamide', 'Z2077793393', 'N-(4-ethyl-4H-1,2,4-triazol-3-yl)-4-(3-fluorophenyl)oxane-4-carboxamide', None]	318.149204	1.6886799999999995	both	enamdisc	pluskal_enamine_5008_K18_id
DOKRVJZXOWZBRP-BLLLJJGKSA-N	DOKRVJZXOWZBRP	COCCc1nsc(NCC2CC(=O)N(C(C)(C)C)C2c2cn(C)nc2)n1	COCCc1nsc(NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cn(C)nc2)n1	Z2614048402	['Z2614048402', '(4S,5R)-1-tert-butyl-4-({[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino}methyl)-5-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one', 'Z2614048402', '(4S,5R)-1-tert-butyl-4-({[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino}methyl)-5-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one', None]	392.199445	1.7706699999999993	both	enamdisc	pluskal_enamine_5008_K19_id
ZMIUYHMWFBYLSX-UHFFFAOYSA-N	ZMIUYHMWFBYLSX	CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1	CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1	Z2000217802	['Z2000217802', '3-[4-(3-methanesulfonylpyrrolidin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyridine', 'Z2000217802', '3-[4-(3-methanesulfonylpyrrolidin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyridine', None]	344.130697	0.7805499999999999	both	enamdisc	pluskal_enamine_5008_K19_id
AHMZUQZMIVRITQ-UHFFFAOYSA-N	AHMZUQZMIVRITQ	Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1	Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1	Z2093007392	['Z2093007392', '(4-{4-[(3-fluoropyridin-2-yl)oxy]piperidin-1-yl}-6-methylpyrimidin-2-yl)methanol', 'Z2093007392', '(4-{4-[(3-fluoropyridin-2-yl)oxy]piperidin-1-yl}-6-methylpyrimidin-2-yl)methanol', None]	318.149204	0.90678	positive	enamdisc	pluskal_enamine_5008_K19_id
YUUPXWPAEVJBOE-UHFFFAOYSA-N	YUUPXWPAEVJBOE	CC(C)c1nccc(N2CCCC(n3cc(CO)nn3)C2)n1	CC(C)c1nccc(N2CCCC(n3cc(CO)nn3)C2)n1	AKOS033806264	['AKOS033806264', 'Z2217992531', '[1-[1-(2-Propan-2-ylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol', '(1-{1-[2-(propan-2-yl)pyrimidin-4-yl]piperidin-3-yl}-1H-1,2,3-triazol-4-yl)methanol', 'AKOS033806264', '(1-{1-[2-(propan-2-yl)pyrimidin-4-yl]piperidin-3-yl}-1H-1,2,3-triazol-4-yl)methanol', None]	302.185509	1.0352699999999997	both	enamdisc	pluskal_enamine_5008_K19_id
VYWWPLSRCPVFFY-UHFFFAOYSA-N	VYWWPLSRCPVFFY	Cn1cc(C(=O)Nc2cn(Cc3ccccc3)nc2)c(C2CCCCC2)n1	Cn1cc(C(=O)Nc2cn(Cc3ccccc3)nc2)c(C2CCCCC2)n1	Z1030277394	['Z1030277394', 'N-(1-benzyl-1H-pyrazol-4-yl)-3-cyclohexyl-1-methyl-1H-pyrazole-4-carboxamide', 'Z1030277394', 'N-(1-benzyl-1H-pyrazol-4-yl)-3-cyclohexyl-1-methyl-1H-pyrazole-4-carboxamide', None]	363.20591	3.420160000000002	both	enamdisc	pluskal_enamine_5008_K19_id
YXDGSYZQJVYMPJ-UHFFFAOYSA-N	YXDGSYZQJVYMPJ	Cc1noc(C2CN(C(=O)C3CCCC(F)(F)C3)C2)n1	Cc1noc(C2CN(C(=O)C3CCCC(F)(F)C3)C2)n1	Z2003799586	['Z2003799586', '5-[1-(3,3-difluorocyclohexanecarbonyl)azetidin-3-yl]-3-methyl-1,2,4-oxadiazole', 'Z2003799586', '5-[1-(3,3-difluorocyclohexanecarbonyl)azetidin-3-yl]-3-methyl-1,2,4-oxadiazole', None]	285.128883	2.0199	missing	enamdisc	pluskal_enamine_5008_K19_id
TYDYCRHTFQLIBS-CQSZACIVSA-N	TYDYCRHTFQLIBS	CCOc1ccccc1N1CCN(C(=O)C2CCCC(=O)N2)CC1	CCOc1ccccc1N1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1	Z1996021274	['Z1996021274', '(6R)-6-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-2-one', 'Z1996021274', '(6R)-6-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-2-one', None]	331.189592	0.5595800000000004	positive	enamdisc	pluskal_enamine_5008_K19_id
LYFZCCLUNGHRJT-UHFFFAOYSA-N	LYFZCCLUNGHRJT	CCCC1C(=O)NCCN1C(=O)Cc1ccncc1	CCCC1C(=O)NCCN1C(=O)Cc1ccncc1	Z1626757789	['Z1626757789', '3-propyl-4-[2-(pyridin-4-yl)acetyl]piperazin-2-one', 'Z1626757789', '3-propyl-4-[2-(pyridin-4-yl)acetyl]piperazin-2-one', None]	261.147727	0.6964899999999994	positive	enamdisc	pluskal_enamine_5008_K19_id
WBHATYNXFMDFRM-UHFFFAOYSA-N	WBHATYNXFMDFRM	Cc1nc(-c2cc(NC(=O)c3ccc(-n4ccnc4)cc3)ccc2)n[nH]1	Cc1nc(-c2cc(NC(=O)c3ccc(-n4ccnc4)cc3)ccc2)n[nH]1	AKOS034575587	['AKOS034575587', 'Z757878508', '4-imidazol-1-yl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide', '4-(1H-imidazol-1-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide', 'AKOS034575587', '4-(1H-imidazol-1-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide', None]	344.138559	2.15806	both	enamdisc	pluskal_enamine_5008_K20_id
XMTHWOWYQYBREA-UHFFFAOYSA-N	XMTHWOWYQYBREA	COc1cccc(N2CCN(C(=O)CCC3CCNCC3)CC2)c1	COc1cccc(N2CCN(C(=O)CCC3CCNCC3)CC2)c1	Z963586482	['Z963586482', '1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(piperidin-4-yl)propan-1-one', 'Z963586482', '1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(piperidin-4-yl)propan-1-one', None]	331.225977	1.2805800000000005	positive	enamdisc	pluskal_enamine_5008_K20_id
SIGQLZHHSYCXBX-UHFFFAOYSA-N	SIGQLZHHSYCXBX	C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1	C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1	Z1172192220	['Z1172192220', '8-fluoro-N-(3-methanesulfinylphenyl)quinoline-5-sulfonamide', 'Z1172192220', '8-fluoro-N-(3-methanesulfinylphenyl)quinoline-5-sulfonamide', None]	364.035162	1.88705	both	enamdisc	pluskal_enamine_5008_K20_id
FPUZWSMQTLKELO-UHFFFAOYSA-N	FPUZWSMQTLKELO	CCn1cnc2c(NC3CCC(O)CC3)ncnc21	CCn1cnc2c(NC3CCC(O)CC3)ncnc21	(1r,4r)-4-[(9-ethyl-9H-purin-6-yl)amino]cyclohexan-1-ol	['(1r,4r)-4-[(9-ethyl-9H-purin-6-yl)amino]cyclohexan-1-ol']	261.15896	0.7525699999999999	positive	enamdisc	pluskal_enamine_5008_K20_id
IDLYVSIQMNSBOA-UHFFFAOYSA-N	IDLYVSIQMNSBOA	Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O	Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O	6-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione	['6-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione']	318.149204	1.5882599999999996	positive	enamdisc	pluskal_enamine_5008_K20_id
NRVBHSYXEQXHID-UHFFFAOYSA-N	NRVBHSYXEQXHID	CN(C(=O)NC1CCC(O)CC1)C1CCc2ccccc2C1	CN(C(=O)NC1CCC(O)CC1)C1CCc2ccccc2C1	Z1507437245	['Z1507437245', '3-methyl-1-[(1r,4r)-4-hydroxycyclohexyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)urea', 'Z1507437245', '3-methyl-1-[(1r,4r)-4-hydroxycyclohexyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)urea', None]	302.199428	2.3793800000000003	positive	enamdisc	pluskal_enamine_5008_K20_id
HEGLRDNRVZHKRR-UHFFFAOYSA-N	HEGLRDNRVZHKRR	CC1CN(C(=O)Nc2c(-c3ccc(Cl)s3)nccc2)CC2(CCOC2)O1	CC1CN(C(=O)Nc2c(-c3ccc(Cl)s3)nccc2)CC2(CCOC2)O1	Z1969930781	['Z1969930781', 'N-[2-(5-chlorothiophen-2-yl)pyridin-3-yl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxamide', 'Z1969930781', 'N-[2-(5-chlorothiophen-2-yl)pyridin-3-yl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxamide', None]	393.09139	3.1145700000000014	both	enamdisc	pluskal_enamine_5008_K20_id
LOLWDZUXNNKXIM-RQJABVFESA-N	LOLWDZUXNNKXIM	COCc1ccc(-c2noc(C3CC(N)C4CC34)n2)cc1	COCc1ccc(-c2noc([C@@H]3C[C@H](N)[C@H]4C[C@H]43)n2)cc1	Z3278085594	['Z3278085594', 'rac-(1R,2R,4S,5S)-4-{3-[4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl}bicyclo[3.1.0]hexan-2-amine', 'Z3278085594', 'rac-(1R,2R,4S,5S)-4-{3-[4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl}bicyclo[3.1.0]hexan-2-amine', None]	285.147727	1.84426	positive	enamdisc	pluskal_enamine_5008_K20_id
JPXLJYGAOQIGSI-AEFFLSMTSA-N	JPXLJYGAOQIGSI	CC(C)c1ccc(CNC(=O)C23CCOCC2CNC3)cc1	CC(C)c1ccc(CNC(=O)[C@]23CCOC[C@H]2CNC3)cc1	rac-(3aR,7aR)-N-{[4-(propan-2-yl)phenyl]methyl}-octahydropyrano[3,4-c]pyrrole-7a-carboxamide	['rac-(3aR,7aR)-N-{[4-(propan-2-yl)phenyl]methyl}-octahydropyrano[3,4-c]pyrrole-7a-carboxamide']	302.199428	1.94288	positive	enamdisc	pluskal_enamine_5008_K21_id
DYJTWYGPZNQPNN-UHFFFAOYSA-N	DYJTWYGPZNQPNN	CC(C)n1ccc(C(=O)NC2CCCN(CC(F)(F)F)C2)n1	CC(C)n1ccc(C(=O)NC2CCCN(CC(F)(F)F)C2)n1	Z2144544529	['Z2144544529', '1-(propan-2-yl)-N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide', 'Z2144544529', '1-(propan-2-yl)-N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide', None]	318.166746	2.1657900000000003	positive	enamdisc	pluskal_enamine_5008_K21_id
XTTCTDZVMYPWQM-UHFFFAOYSA-N	XTTCTDZVMYPWQM	CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21	CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21	Z942427168	['Z942427168', '2-(2,3-dihydro-1H-indol-1-yl)-N-{[4-(morpholine-4-carbonyl)phenyl]methyl}propanamide', 'Z942427168', '2-(2,3-dihydro-1H-indol-1-yl)-N-{[4-(morpholine-4-carbonyl)phenyl]methyl}propanamide', None]	393.205242	1.6816599999999997	both	enamdisc	pluskal_enamine_5008_K21_id
WTSRIPQNGWCZQC-UHFFFAOYSA-N	WTSRIPQNGWCZQC	COc1c(F)cc(NC(=O)N2CCN(c3c(Cl)cncc3)CC2)cc1	COc1c(F)cc(NC(=O)N2CCN(c3c(Cl)cncc3)CC2)cc1	Z1514672866	['Z1514672866', '4-(3-chloropyridin-4-yl)-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide', 'Z1514672866', '4-(3-chloropyridin-4-yl)-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide', None]	364.110232	2.01317	both	enamdisc	pluskal_enamine_5008_K21_id
QDPKABHBSAWECX-UHFFFAOYSA-N	QDPKABHBSAWECX	O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1	O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1	AKOS009118448	['AKOS009118448', 'Z236785166', 'N-(5-bromopyridin-2-yl)-2-(1,1-dioxothiolan-3-yl)acetamide', 'N-(5-bromopyridin-2-yl)-2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamide', 'AKOS009118448', 'N-(5-bromopyridin-2-yl)-2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamide', None]	331.983025	1.2267899999999998	both	enamdisc	pluskal_enamine_5008_K21_id
YOSNFUBRPTWXDN-UHFFFAOYSA-N	YOSNFUBRPTWXDN	N#Cc1cnc(N2CCC(NC(=O)NC3CC3)CC2)cc1	N#Cc1cnc(N2CCC(NC(=O)NC3CC3)CC2)cc1	Z1071372992	['Z1071372992', '1-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-3-cyclopropylurea', 'Z1071372992', '1-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-3-cyclopropylurea', None]	285.15896	0.9483599999999994	both	enamdisc	pluskal_enamine_5008_K21_id
CUTQJVKJZYOJQD-UHFFFAOYSA-N	CUTQJVKJZYOJQD	Cc1c(F)cc(CNC(=O)c2coc3c2C(=O)NCC(C)(C)C3)cc1	Cc1c(F)cc(CNC(=O)c2coc3c2C(=O)NCC(C)(C)C3)cc1	AKOS034021571	['AKOS034021571', 'Z2764046282', 'N-[(3-fluoro-4-methylphenyl)methyl]-7,7-dimethyl-4-oxo-6,8-dihydro-5H-furo[3,2-c]azepine-3-carboxamide', 'N-[(3-fluoro-4-methylphenyl)methyl]-7,7-dimethyl-4-oxo-4H,5H,6H,7H,8H-furo[3,2-c]azepine-3-carboxamide', 'AKOS034021571', 'N-[(3-fluoro-4-methylphenyl)methyl]-7,7-dimethyl-4-oxo-4H,5H,6H,7H,8H-furo[3,2-c]azepine-3-carboxamide', None]	344.153621	2.6956700000000007	positive	enamdisc	pluskal_enamine_5008_K21_id
LAYUCWSWWAUWCD-UHFFFAOYSA-N	LAYUCWSWWAUWCD	Oc1cc2c(cc1)CCCC2NC1CCC(O)CC1	Oc1cc2c(cc1)CCCC2NC1CCC(O)CC1	Z1955713207	['Z1955713207', '8-{[(1r,4r)-4-hydroxycyclohexyl]amino}-5,6,7,8-tetrahydronaphthalen-2-ol', 'Z1955713207', '8-{[(1r,4r)-4-hydroxycyclohexyl]amino}-5,6,7,8-tetrahydronaphthalen-2-ol', None]	261.172879	2.09087	positive	enamdisc	pluskal_enamine_5008_K21_id
ILLHTYXQKMHIDJ-UHFFFAOYSA-N	ILLHTYXQKMHIDJ	NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1	NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1	Z1129459109	['Z1129459109', '2-fluoro-5-{2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}benzene-1-sulfonamide', 'Z1129459109', '2-fluoro-5-{2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}benzene-1-sulfonamide', None]	394.11627	2.632170000000001	both	enamdisc	pluskal_enamine_5008_K22_id
KGMAFGIXUBKIPV-UHFFFAOYSA-N	KGMAFGIXUBKIPV	CCNC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1	CCNC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1	N-ethyl-4-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]piperazine-1-carboxamide	['N-ethyl-4-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]piperazine-1-carboxamide']	344.159688	0.1366700000000005	both	enamdisc	pluskal_enamine_5008_K22_id
BGSZAQKWNWCQSA-UHFFFAOYSA-N	BGSZAQKWNWCQSA	CC(CS(C)(=O)=O)N(C)c1nc2c(cccc2F)o1	CC(CS(C)(=O)=O)N(C)c1nc2c(cccc2F)o1	Z1900515413	['Z1900515413', '4-fluoro-N-methyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzoxazol-2-amine', '4-fluoro-N-(1-methanesulfonylpropan-2-yl)-N-methyl-1,3-benzoxazol-2-amine', 'Z1900515413', '4-fluoro-N-(1-methanesulfonylpropan-2-yl)-N-methyl-1,3-benzoxazol-2-amine', None]	286.078742	1.0271700000000004	positive	enamdisc	pluskal_enamine_5008_K22_id
KEGVGCJPOOGMOL-UHFFFAOYSA-N	KEGVGCJPOOGMOL	COc1ncnc(C(=O)N2CCCC(C(=O)N3CCCC3)C2)c1	COc1ncnc(C(=O)N2CCCC(C(=O)N3CCCC3)C2)c1	AKOS034090912	['AKOS034090912', 'Z2953860067', '4-methoxy-6-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine', 'AKOS034090912', '4-methoxy-6-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine', None]	318.169191	0.4426800000000002	positive	enamdisc	pluskal_enamine_5008_K22_id
ZKTLBRGHCVSRHD-UHFFFAOYSA-N	ZKTLBRGHCVSRHD	CC1CN(S(=O)(=O)c2cc3c(cc2)ncs3)CCC1(F)F	CC1CN(S(=O)(=O)c2cc3c(cc2)ncs3)CCC1(F)F	Z2166995731	['Z2166995731', '6-[(4,4-difluoro-3-methylpiperidin-1-yl)sulfonyl]-1,3-benzothiazole', 'Z2166995731', '6-[(4,4-difluoro-3-methylpiperidin-1-yl)sulfonyl]-1,3-benzothiazole', None]	332.046476	2.425670000000001	missing	enamdisc	pluskal_enamine_5008_K22_id
HQJAAIQMYZANKX-UHFFFAOYSA-N	HQJAAIQMYZANKX	CC1(S(=O)(=O)NC(=O)C(F)(F)Cc2ccccc2)CC1	CC1(S(=O)(=O)NC(=O)C(F)(F)Cc2ccccc2)CC1	Z2104933804	['Z2104933804', '2,2-difluoro-N-[(1-methylcyclopropyl)sulfonyl]-3-phenylpropanamide', 'Z2104933804', '2,2-difluoro-N-[(1-methylcyclopropyl)sulfonyl]-3-phenylpropanamide', None]	303.074071	1.80819	negative	enamdisc	pluskal_enamine_5008_K22_id
MMLUCYSBOJQLKJ-UHFFFAOYSA-N	MMLUCYSBOJQLKJ	CC(CCC1CCCCC1)NC(=O)c1nnccc1	CC(CCC1CCCCC1)NC(=O)c1nnccc1	Z2705437583	['Z2705437583' 'N-(4-cyclohexylbutan-2-yl)pyridazine-3-carboxamide']	261.184112	2.900690000000001	positive	enamdisc	pluskal_enamine_5008_K22_id
DGRDMWCEQWJPLQ-UHFFFAOYSA-N	DGRDMWCEQWJPLQ	O=C(c1cnc2ccccn12)N1CCN(c2c3sccc3ncn2)CC1	O=C(c1cnc2ccccn12)N1CCN(c2c3sccc3ncn2)CC1	AKOS033332194	['AKOS033332194', 'Z1424822893', '1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine', 'AKOS033332194', '1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine', None]	364.11063	1.22345	positive	enamdisc	pluskal_enamine_5008_K22_id
NOPFGORNZBZZKE-UHFFFAOYSA-N	NOPFGORNZBZZKE	COCCc1cc(NC(=O)N2CC(NC(=O)C3CC3)C2)ncc1	COCCc1cc(NC(=O)N2CC(NC(=O)C3CC3)C2)ncc1	Z2112842768	['Z2112842768', '3-cyclopropaneamido-N-[4-(2-methoxyethyl)pyridin-2-yl]azetidine-1-carboxamide', 'Z2112842768', '3-cyclopropaneamido-N-[4-(2-methoxyethyl)pyridin-2-yl]azetidine-1-carboxamide', None]	318.169191	0.57748	both	enamdisc	pluskal_enamine_5008_L3_id
YCRHSUDJJBJXNH-UHFFFAOYSA-N	YCRHSUDJJBJXNH	CCC(C)C1=NN(c2nnc(C(F)(F)F)cc2)C(=O)C1	CCC(C)C1=NN(c2nnc(C(F)(F)F)cc2)C(=O)C1	Z2790058426	['Z2790058426', '3-(butan-2-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]-4,5-dihydro-1H-pyrazol-5-one', 'Z2790058426', '3-(butan-2-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]-4,5-dihydro-1H-pyrazol-5-one', None]	286.104146	2.19888	both	enamdisc	pluskal_enamine_5008_L3_id
YQXRCVRLAHMJPS-UHFFFAOYSA-N	YQXRCVRLAHMJPS	O=C(NOCc1cnccc1)C1CCS(=O)(=O)c2ccccc21	O=C(NOCc1cnccc1)C1CCS(=O)(=O)c2ccccc21	Z2044566449	['Z2044566449', '1,1-dioxo-N-[(pyridin-3-yl)methoxy]-3,4-dihydro-2H-1lambda6-benzothiopyran-4-carboxamide', 'Z2044566449', '1,1-dioxo-N-[(pyridin-3-yl)methoxy]-3,4-dihydro-2H-1lambda6-benzothiopyran-4-carboxamide', None]	332.083078	1.3731699999999996	both	enamdisc	pluskal_enamine_5008_L3_id
SSPUNHMDVZXFMA-UHFFFAOYSA-N	SSPUNHMDVZXFMA	O=C1COc2cccc(C(=O)N3CCCC(C4CCOCC4)C3)c2N1	O=C1COc2cccc(C(=O)N3CCCC(C4CCOCC4)C3)c2N1	AKOS034099532	['AKOS034099532', 'Z2963128009', '5-[3-(oxan-4-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one', '5-[3-(oxan-4-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one', 'AKOS034099532', '5-[3-(oxan-4-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one', None]	344.173607	1.39857	positive	enamdisc	pluskal_enamine_5008_L3_id
QBENTZNSOIZNND-UHFFFAOYSA-N	QBENTZNSOIZNND	O=C(c1cc2c(F)ccc(F)c2[nH]1)N1Cc2c(C1)n(-c1ccccc1)nc2	O=C(c1cc2c(F)ccc(F)c2[nH]1)N1Cc2c(C1)n(-c1ccccc1)nc2	4,7-difluoro-2-{1-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1H-indole	['4,7-difluoro-2-{1-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1H-indole']	364.113568	3.005240000000001	positive	enamdisc	pluskal_enamine_5008_L3_id
WLLMFNDCAZRIRS-UHFFFAOYSA-N	WLLMFNDCAZRIRS	O=C(N1CCC(N2CCS(=O)(=O)CC2)CC1)C1(c2cc(F)ccc2)CCC1	O=C(N1CCC(N2CCS(=O)(=O)CC2)CC1)C1(c2cc(F)ccc2)CCC1	AKOS033476217	['AKOS033476217', 'Z1623298361', '4-{1-[1-(3-fluorophenyl)cyclobutanecarbonyl]piperidin-4-yl}-1lambda6-thiomorpholine-1,1-dione', 'AKOS033476217', '4-{1-[1-(3-fluorophenyl)cyclobutanecarbonyl]piperidin-4-yl}-1lambda6-thiomorpholine-1,1-dione', None]	394.172642	1.91409	positive	enamdisc	pluskal_enamine_5008_L3_id
XIPZFQKQPMGGKD-UHFFFAOYSA-N	XIPZFQKQPMGGKD	C1CCC(n2nnnc2N2CCC(C3CC3)C2)CC1	C1CCC(n2nnnc2N2CCC(C3CC3)C2)CC1	Z2938360753	['Z2938360753', '1-cyclohexyl-5-(3-cyclopropylpyrrolidin-1-yl)-1H-1,2,3,4-tetrazole', 'Z2938360753', '1-cyclohexyl-5-(3-cyclopropylpyrrolidin-1-yl)-1H-1,2,3,4-tetrazole', None]	261.195346	2.03399	positive	enamdisc	pluskal_enamine_5008_L3_id
BBGIKABTUHWZHC-UHFFFAOYSA-N	BBGIKABTUHWZHC	Cc1cc(C(F)(F)F)nc(C(=O)NCC2(C(=O)O)CC2)n1	Cc1cc(C(F)(F)F)nc(C(=O)NCC2(C(=O)O)CC2)n1	Z2792830253	['Z2792830253', '1-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]formamido}methyl)cyclopropane-1-carboxylic acid', 'Z2792830253', '1-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]formamido}methyl)cyclopropane-1-carboxylic acid', None]	303.083076	1.23429	both	enamdisc	pluskal_enamine_5008_L3_id
UQDFZYUNZINJSZ-UHFFFAOYSA-N	UQDFZYUNZINJSZ	CC1(C)CC1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1	CC1(C)CC1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1	AKOS033380550	['AKOS033380550', 'Z1497578564', '1-(2,2-dimethylcyclopropanecarbonyl)-4-(4-fluorobenzoyl)-1,4-diazepane', 'AKOS033380550', '1-(2,2-dimethylcyclopropanecarbonyl)-4-(4-fluorobenzoyl)-1,4-diazepane', None]	318.174356	2.4915900000000004	positive	enamdisc	pluskal_enamine_5008_L4_id
PSCYNNWBSLKFJU-UHFFFAOYSA-N	PSCYNNWBSLKFJU	CN(Cc1nc2c(CCCC2)s1)C(=O)c1ccc[nH]c1=O	CN(Cc1nc2c(CCCC2)s1)C(=O)c1ccc[nH]c1=O	Z1325681165	['Z1325681165', '2-hydroxy-N-methyl-N-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]pyridine-3-carboxamide', 'Z1325681165', '2-hydroxy-N-methyl-N-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]pyridine-3-carboxamide', None]	303.104148	2.66345	positive	enamdisc	pluskal_enamine_5008_L4_id
BKRGMRNMXXATDF-UHFFFAOYSA-N	BKRGMRNMXXATDF	CCOc1ccc(C(=O)Nc2c(C)ccn(C)c2=O)cc1	CCOc1ccc(C(=O)Nc2c(C)ccn(C)c2=O)cc1	Z1375250083	['Z1375250083', 'N-(1,4-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-4-ethoxybenzamide', 'Z1375250083', 'N-(1,4-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-4-ethoxybenzamide', None]	286.131742	2.29217	positive	enamdisc	pluskal_enamine_5008_L4_id
HCIAAMQRYXMKKK-UHFFFAOYSA-N	HCIAAMQRYXMKKK	O=C(NCC12CC3CC(CC(C3)C1)C2)N1CCC2(CC1)CCS(=O)(=O)CC2	O=C(NCC12CC3CC(CC(C3)C1)C2)N1CCC2(CC1)CCS(=O)(=O)CC2	Z2198987748	['Z2198987748', 'N-[(adamantan-1-yl)methyl]-3,3-dioxo-3lambda6-thia-9-azaspiro[5.5]undecane-9-carboxamide', 'Z2198987748', 'N-[(adamantan-1-yl)methyl]-3,3-dioxo-3lambda6-thia-9-azaspiro[5.5]undecane-9-carboxamide', None]	394.229014	3.2032000000000016	both	enamdisc	pluskal_enamine_5008_L4_id
ADBIDZYGBUZNHU-UHFFFAOYSA-N	ADBIDZYGBUZNHU	CCc1ccc(S(=O)(=O)Nc2cc3c(cc2)n(C)c(=O)o3)cc1	CCc1ccc(S(=O)(=O)Nc2cc3c(cc2)n(C)c(=O)o3)cc1	4-ETHYL-N-(3-METHYL-2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-6-YL)BENZENE-1-SULFONAMIDE	"['4-ETHYL-N-(3-METHYL-2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-6-YL)BENZENE-1-SULFONAMIDE'
 'AKOS002025865' 'CCG-187945' 'Z1096384085'
 '4-ethyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzenesulfonamide'
 '4-ethyl-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)benzenesulfonamide']"	332.083078	2.4228400000000008	negative	enamdisc	pluskal_enamine_5008_L4_id
IQQUTOWUDBZODD-UHFFFAOYSA-N	IQQUTOWUDBZODD	O=C(c1c[nH]c(=O)cc1)N1CCN2C(=O)NCC2C1	O=C(c1c[nH]c(=O)cc1)N1CCN2C(=O)NCC2C1	AKOS017645775	['AKOS017645775', '7-(6-oxo-1H-pyridine-3-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one', '7-(6-hydroxypyridine-3-carbonyl)-octahydroimidazo[1,5-a]pyrazin-3-one', 'AKOS017645775', '7-(6-hydroxypyridine-3-carbonyl)-octahydroimidazo[1,5-a]pyrazin-3-one', None]	262.10659	0.0696799999999997	both	enamdisc	pluskal_enamine_5008_L4_id
VSRAKLKQKMGSTL-IRXDYDNUSA-N	VSRAKLKQKMGSTL	COCC1CC(OC)CN1C(=O)Nc1cn(Cc2ccccc2)nc1	COC[C@@H]1C[C@H](OC)CN1C(=O)Nc1cn(Cc2ccccc2)nc1	AKOS034806725	['AKOS034806725', 'Z2055464833', '(2S,4S)-N-(1-benzylpyrazol-4-yl)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide', '(2S,4S)-N-(1-benzyl-1H-pyrazol-4-yl)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide', 'AKOS034806725', '(2S,4S)-N-(1-benzyl-1H-pyrazol-4-yl)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide', None]	344.184841	1.7636799999999997	positive	enamdisc	pluskal_enamine_5008_L4_id
VXXJIMRMVVXHJG-UHFFFAOYSA-N	VXXJIMRMVVXHJG	CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C	CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C	Z1665895579	['Z1665895579', 'N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine', 'N-{[4-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-(pyrrolidine-1-sulfonyl)pyridin-2-amine', 'Z1665895579', 'N-{[4-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-(pyrrolidine-1-sulfonyl)pyridin-2-amine', None]	364.168145	1.1320599999999994	both	enamdisc	pluskal_enamine_5008_L4_id
YPRVLKMIMBRRBM-UHFFFAOYSA-N	YPRVLKMIMBRRBM	CC(C)Oc1ccccc1NC(=O)c1cc(=O)n(C)cc1	CC(C)Oc1ccccc1NC(=O)c1cc(=O)n(C)cc1	Z407230406	['Z407230406', '1-methyl-2-oxo-N-[2-(propan-2-yloxy)phenyl]-1,2-dihydropyridine-4-carboxamide', 'Z407230406', '1-methyl-2-oxo-N-[2-(propan-2-yloxy)phenyl]-1,2-dihydropyridine-4-carboxamide', None]	286.131742	2.42696	positive	enamdisc	pluskal_enamine_5008_L5_id
OCZKJCLFOWCKIQ-UHFFFAOYSA-N	OCZKJCLFOWCKIQ	COc1ccccc1C1(CNC(=O)C2CN(C)C(=O)c3ccccc32)CC1	COc1ccccc1C1(CNC(=O)C2CN(C)C(=O)c3ccccc32)CC1	Z1899650409	['Z1899650409', 'N-{[1-(2-methoxyphenyl)cyclopropyl]methyl}-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide', 'Z1899650409', 'N-{[1-(2-methoxyphenyl)cyclopropyl]methyl}-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide', None]	364.178693	2.08586	positive	enamdisc	pluskal_enamine_5008_L5_id
RIXKPIVHPULLOS-UHFFFAOYSA-N	RIXKPIVHPULLOS	CC1(c2cc(NC(=O)CCC3CCNCC3)ccc2)NC(=O)NC1=O	CC1(c2cc(NC(=O)CCC3CCNCC3)ccc2)NC(=O)NC1=O	Z2434936558	['Z2434936558', 'N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-3-(piperidin-4-yl)propanamide', 'Z2434936558', 'N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-3-(piperidin-4-yl)propanamide', None]	344.184841	1.02418	both	enamdisc	pluskal_enamine_5008_L5_id
CZMRLTXFEZUTIG-UHFFFAOYSA-N	CZMRLTXFEZUTIG	COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1	COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1	Z1507426562	['Z1507426562', 'N-(4-hydroxycyclohexyl)-3-(2-methoxyphenyl)pyrrolidine-1-carboxamide', '3-(2-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-1-carboxamide', 'Z1507426562', '3-(2-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-1-carboxamide', None]	318.194343	1.98048	positive	enamdisc	pluskal_enamine_5008_L5_id
UOGHECWPQYPUOY-UHFFFAOYSA-N	UOGHECWPQYPUOY	Cc1c(C(=O)NCc2cc(O)ccc2)sc(C2CCCOC2)n1	Cc1c(C(=O)NCc2cc(O)ccc2)sc(C2CCCOC2)n1	Z2221359742	['Z2221359742', 'N-[(3-hydroxyphenyl)methyl]-4-methyl-2-(oxan-3-yl)-1,3-thiazole-5-carboxamide', 'Z2221359742', 'N-[(3-hydroxyphenyl)methyl]-4-methyl-2-(oxan-3-yl)-1,3-thiazole-5-carboxamide', None]	332.119463	2.2998700000000003	both	enamdisc	pluskal_enamine_5008_L5_id
BLNOSMZUICCUJZ-UHFFFAOYSA-N	BLNOSMZUICCUJZ	Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1	Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1	Z1576864000	['Z1576864000', '6-methyl-4-[4-(1H-1,2,4-triazol-1-yl)phenoxy]quinazoline', 'Z1576864000', '6-methyl-4-[4-(1H-1,2,4-triazol-1-yl)phenoxy]quinazoline', None]	303.11201	1.7132599999999998	positive	enamdisc	pluskal_enamine_5008_L5_id
JNTMDOHWHPGVGR-UHFFFAOYSA-N	JNTMDOHWHPGVGR	O=C(O)CCC1CCCN(C(=O)c2cnccc2)C1	O=C(O)CCC1CCCN(C(=O)c2cnccc2)C1	AKOS010976780	"['AKOS010976780' 'Z852067826'
 '3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanoic acid']"	262.131742	1.74389	both	enamdisc	pluskal_enamine_5008_L5_id
STWQSXABPBMJPZ-UHFFFAOYSA-N	STWQSXABPBMJPZ	CN(CC1(O)CCCC1)C(=O)c1nnc(Oc2c(Cl)c(Cl)ccc2)cc1	CN(CC1(O)CCCC1)C(=O)c1nnc(Oc2c(Cl)c(Cl)ccc2)cc1	Z1501129559	['Z1501129559', '6-(2,3-dichlorophenoxy)-N-[(1-hydroxycyclopentyl)methyl]-N-methylpyridazine-3-carboxamide', 'Z1501129559', '6-(2,3-dichlorophenoxy)-N-[(1-hydroxycyclopentyl)methyl]-N-methylpyridazine-3-carboxamide', None]	395.080347	2.973270000000001	positive	enamdisc	pluskal_enamine_5008_L5_id
LTTXYRBJSJJVOW-UHFFFAOYSA-N	LTTXYRBJSJJVOW	COc1cc2c(cc1)oc(N1CCC(OC)CC1)n2	COc1cc2c(cc1)oc(N1CCC(OC)CC1)n2	5-methoxy-2-(4-methoxypiperidin-1-yl)-1,3-benzoxazole	['5-methoxy-2-(4-methoxypiperidin-1-yl)-1,3-benzoxazole']	262.131742	1.18016	positive	enamdisc	pluskal_enamine_5008_L6_id
BJXYMWXDFDSRBL-DAWZGUTISA-N	BJXYMWXDFDSRBL	CS(=O)(=O)N1CCCC1CNC(=O)C1CCC(c2ccccc2)CC1	CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C1CCC(c2ccccc2)CC1	Z1506355260	['Z1506355260', 'N-{[(2R)-1-methanesulfonylpyrrolidin-2-yl]methyl}-4-phenylcyclohexane-1-carboxamide', 'Z1506355260', 'N-{[(2R)-1-methanesulfonylpyrrolidin-2-yl]methyl}-4-phenylcyclohexane-1-carboxamide', None]	364.182064	2.4458899999999995	both	enamdisc	pluskal_enamine_5008_L6_id
RWCKGDODRWIGHW-UHFFFAOYSA-N	RWCKGDODRWIGHW	COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1	COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1	Z976777348	['Z976777348', '2-(4-methoxyphenyl)-N-[(oxan-4-yl)methyl]pyrrolidine-1-carboxamide', 'Z976777348', '2-(4-methoxyphenyl)-N-[(oxan-4-yl)methyl]pyrrolidine-1-carboxamide', None]	318.194343	2.451180000000001	positive	enamdisc	pluskal_enamine_5008_L6_id
IMPZOPDSSHYDAU-UHFFFAOYSA-N	IMPZOPDSSHYDAU	CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1	CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1	3-cyano-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]benzamide	['3-cyano-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]benzamide']	332.127326	2.42513	both	enamdisc	pluskal_enamine_5008_L6_id
MBZOHLQEYXIGNW-UHFFFAOYSA-N	MBZOHLQEYXIGNW	Cc1nc(C(=O)NC(CO)Cc2ccccc2)nn1-c1n[nH]c(C(F)(F)F)n1	Cc1nc(C(=O)NC(CO)Cc2ccccc2)nn1-c1n[nH]c(C(F)(F)F)n1	Z1511616698	['Z1511616698', 'N-(1-hydroxy-3-phenylpropan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole-3-carboxamide', 'Z1511616698', 'N-(1-hydroxy-3-phenylpropan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole-3-carboxamide', None]	395.131757	0.6371699999999995	both	enamdisc	pluskal_enamine_5008_L6_id
KHGZNYTYPHGNEU-UHFFFAOYSA-N	KHGZNYTYPHGNEU	CC1(C)OCC2CC21NC(=O)c1c2cc(N)ccn2nc1	CC1(C)OCC2CC21NC(=O)c1c2cc(N)ccn2nc1	5-amino-N-{2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl}pyrazolo[1,5-a]pyridine-3-carboxamide	['5-amino-N-{2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl}pyrazolo[1,5-a]pyridine-3-carboxamide']	286.142976	0.5642699999999998	both	enamdisc	pluskal_enamine_5008_L6_id
JWRCHBJVAXVGFH-UHFFFAOYSA-N	JWRCHBJVAXVGFH	Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ccccc1Cl	Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ccccc1Cl	Z1544579108	['Z1544579108', '4-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-3,5-dimethyl-1H-pyrazole', 'Z1544579108', '4-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-3,5-dimethyl-1H-pyrazole', None]	303.11384	3.4384000000000023	positive	enamdisc	pluskal_enamine_5008_L6_id
SCLZBHRJEZIKCB-UHFFFAOYSA-N	SCLZBHRJEZIKCB	CN1CCC(CCNC(=O)c2cc3c(cc2)C(=O)NCC(=O)N3)CC1	CN1CCC(CCNC(=O)c2cc3c(cc2)C(=O)NCC(=O)N3)CC1	N-[2-(1-methylpiperidin-4-yl)ethyl]-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-8-carboxamide	['N-[2-(1-methylpiperidin-4-yl)ethyl]-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-8-carboxamide']	344.184841	0.340170000000001	both	enamdisc	pluskal_enamine_5008_L6_id
PFOMHBVFMQFXOG-UHFFFAOYSA-N	PFOMHBVFMQFXOG	Cc1ncc(CC(=O)N(C)CC2(O)CCCC2)cc1	Cc1ncc(CC(=O)N(C)CC2(O)CCCC2)cc1	N-[(1-hydroxycyclopentyl)methyl]-N-methyl-2-(6-methylpyridin-3-yl)acetamide	['N-[(1-hydroxycyclopentyl)methyl]-N-methyl-2-(6-methylpyridin-3-yl)acetamide']	262.168128	1.5865999999999991	positive	enamdisc	pluskal_enamine_5008_L7_id
BRIAIGBHOFNTCS-UHFFFAOYSA-N	BRIAIGBHOFNTCS	CC(C)c1noc(CCC(=O)Nc2ccc(C(=O)O)cc2)n1	CC(C)c1noc(CCC(=O)Nc2ccc(C(=O)O)cc2)n1	AKOS026959488	['AKOS026959488', '4-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]propanamido}benzoic acid', 'AKOS026959488', '4-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]propanamido}benzoic acid', None]	303.121906	1.91776	negative	enamdisc	pluskal_enamine_5008_L7_id
AEJZPCBYYBKYPZ-UHFFFAOYSA-N	AEJZPCBYYBKYPZ	COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1	COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1	Z1955649159	['Z1955649159', '5-{[4-fluoro-2-(1-methyl-1H-pyrazol-5-yl)phenoxy]methyl}-3-(1-methoxyethyl)-1,2,4-oxadiazole', 'Z1955649159', '5-{[4-fluoro-2-(1-methyl-1H-pyrazol-5-yl)phenoxy]methyl}-3-(1-methoxyethyl)-1,2,4-oxadiazole', None]	332.128469	1.94375	positive	enamdisc	pluskal_enamine_5008_L7_id
QZRRCGKMRUOGGG-UHFFFAOYSA-N	QZRRCGKMRUOGGG	Cc1cc(=O)[nH]c(N2CCCC(Nc3nccnc3)C2)n1	Cc1cc(=O)[nH]c(N2CCCC(Nc3nccnc3)C2)n1	Z3077845590	['Z3077845590', '6-methyl-2-{3-[(pyrazin-2-yl)amino]piperidin-1-yl}-3,4-dihydropyrimidin-4-one', 'Z3077845590', '6-methyl-2-{3-[(pyrazin-2-yl)amino]piperidin-1-yl}-3,4-dihydropyrimidin-4-one', None]	286.154209	1.0331799999999998	both	enamdisc	pluskal_enamine_5008_L7_id
HCYAICUAGWGPMQ-UHFFFAOYSA-N	HCYAICUAGWGPMQ	CC(Nc1nc(-c2cnccc2)nc2c1CCC2)c1cc(S(N)(=O)=O)ccc1	CC(Nc1nc(-c2cnccc2)nc2c1CCC2)c1cc(S(N)(=O)=O)ccc1	Z1082774768	['Z1082774768', '3-(1-{[2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide', 'Z1082774768', '3-(1-{[2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide', None]	395.141596	1.81503	both	enamdisc	pluskal_enamine_5008_L7_id
KNTWYALFYUTTTO-UHFFFAOYSA-N	KNTWYALFYUTTTO	COCCC1(NC(=O)NCc2nc(-c3ccccn3)n[nH]2)CCCC1	COCCC1(NC(=O)NCc2nc(-c3ccccn3)n[nH]2)CCCC1	Z2310446665	['Z2310446665', '3-[1-(2-methoxyethyl)cyclopentyl]-1-{[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}urea', 'Z2310446665', '3-[1-(2-methoxyethyl)cyclopentyl]-1-{[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}urea', None]	344.196074	1.5804699999999992	both	enamdisc	pluskal_enamine_5008_L7_id
HTOZFAQKIDCJBQ-UHFFFAOYSA-N	HTOZFAQKIDCJBQ	CC1CC(C)CN(C(C)(C)CNC(=O)NCc2cnccc2)C1	CC1CC(C)CN(C(C)(C)CNC(=O)NCc2cnccc2)C1	AKOS008827914	['AKOS008827914', 'Z807415958', '1-[2-(3,5-Dimethylpiperidin-1-yl)-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea', '3-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-[(pyridin-3-yl)methyl]urea', 'AKOS008827914', '3-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-[(pyridin-3-yl)methyl]urea', None]	318.241962	2.5825900000000006	both	enamdisc	pluskal_enamine_5008_L7_id
OIKPUNGIDPWGRY-UHFFFAOYSA-N	OIKPUNGIDPWGRY	Cc1c(-c2ccccc2)ccc(NC(=O)N2CC(=O)NC3CCCCC32)n1	Cc1c(-c2ccccc2)ccc(NC(=O)N2CC(=O)NC3CCCCC32)n1	AKOS031860937	['AKOS031860937', 'Z2171882959', 'N-(6-methyl-5-phenylpyridin-2-yl)-3-oxo-decahydroquinoxaline-1-carboxamide', 'AKOS031860937', 'N-(6-methyl-5-phenylpyridin-2-yl)-3-oxo-decahydroquinoxaline-1-carboxamide', None]	364.189926	2.5165800000000003	positive	enamdisc	pluskal_enamine_5008_L7_id
UZYVMQAVXRZSRC-UHFFFAOYSA-N	UZYVMQAVXRZSRC	CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2	CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2	Z1575695767	['Z1575695767', 'N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-9-methyl-6-azaspiro[3.5]nonane-6-carboxamide', 'Z1575695767', 'N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-9-methyl-6-azaspiro[3.5]nonane-6-carboxamide', None]	318.241962	3.3262800000000023	both	enamdisc	pluskal_enamine_5008_L8_id
AJOLYOGWPCFLQD-UHFFFAOYSA-N	AJOLYOGWPCFLQD	COC(C)(C(=O)NC1CCN(CC2CCOC2)CC1)c1ccccc1F	COC(C)(C(=O)NC1CCN(CC2CCOC2)CC1)c1ccccc1F	AKOS033635761	['AKOS033635761', 'Z1866425631', '2-(2-fluorophenyl)-2-methoxy-N-{1-[(oxolan-3-yl)methyl]piperidin-4-yl}propanamide', 'AKOS033635761', '2-(2-fluorophenyl)-2-methoxy-N-{1-[(oxolan-3-yl)methyl]piperidin-4-yl}propanamide', None]	364.216221	2.24969	positive	enamdisc	pluskal_enamine_5008_L8_id
YMBHTBXVOUPPNQ-UHFFFAOYSA-N	YMBHTBXVOUPPNQ	C#Cc1cnc(C(=O)N2CCC3(NC(=O)C(CCCC)C(C)C)CCCC23)cc1	C#Cc1cnc(C(=O)N2CCC3(NC(=O)C(CCCC)C(C)C)CCCC23)cc1	Z3299529724	['Z3299529724', 'N-[1-(5-ethynylpyridine-2-carbonyl)-octahydrocyclopenta[b]pyrrol-3a-yl]-2-(propan-2-yl)hexanamide', 'Z3299529724', 'N-[1-(5-ethynylpyridine-2-carbonyl)-octahydrocyclopenta[b]pyrrol-3a-yl]-2-(propan-2-yl)hexanamide', None]	395.257277	3.6692800000000014	both	enamdisc	pluskal_enamine_5008_L8_id
VJLGPAOOTLRQFM-UHFFFAOYSA-N	VJLGPAOOTLRQFM	Cc1nc(C2CCN(C)CC2)c2CN(C(=O)Cn3cnnn3)CCn12	Cc1nc(C2CCN(C)CC2)c2CN(C(=O)Cn3cnnn3)CCn12	1-[3-methyl-1-(1-methylpiperidin-4-yl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one	['1-[3-methyl-1-(1-methylpiperidin-4-yl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one']	344.207307	-0.1345099999999988	both	enamdisc	pluskal_enamine_5008_L8_id
BFVNELYQXCDDEF-UHFFFAOYSA-N	BFVNELYQXCDDEF	O=C(O)C1CCCN(C(=O)C2CCCc3c2cccc3O)C1	O=C(O)C1CCCN(C(=O)C2CCCc3c2cccc3O)C1	Z2909484988	['Z2909484988', '1-(5-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperidine-3-carboxylic acid', 'Z2909484988', '1-(5-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperidine-3-carboxylic acid', None]	303.147058	1.5634699999999997	both	enamdisc	pluskal_enamine_5008_L8_id
MAKOZZYFXMPUJF-UHFFFAOYSA-N	MAKOZZYFXMPUJF	CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1	CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1	1-(2-tert-butylpyrimidin-5-yl)-3-(3-methylcyclobutyl)urea	['1-(2-tert-butylpyrimidin-5-yl)-3-(3-methylcyclobutyl)urea']	262.179361	2.25878	both	enamdisc	pluskal_enamine_5008_L8_id
SNNJASGKXAMIRC-UHFFFAOYSA-N	SNNJASGKXAMIRC	CCNC(=O)N1CCN(C(=O)c2nsc3c2cc(C)cc3)CC1	CCNC(=O)N1CCN(C(=O)c2nsc3c2cc(C)cc3)CC1	Z2217731342	"['Z2217731342'
 'N-ethyl-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide']"	332.130697	1.5541800000000003	positive	enamdisc	pluskal_enamine_5008_L8_id
KSDFEXDWDCOZGN-UHFFFAOYSA-N	KSDFEXDWDCOZGN	CCC(NC(=O)c1c(C)cc(C)cc1)c1c(C)onc1C	CCC(NC(=O)c1c(C)cc(C)cc1)c1c(C)onc1C	Z1522925778	"['Z1522925778'
 'N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2,4-dimethylbenzamide']"	286.168128	3.461120000000002	positive	enamdisc	pluskal_enamine_5008_L8_id
RRTGIQFCOPUOLB-UHFFFAOYSA-N	RRTGIQFCOPUOLB	NCC1CN(S(=O)(=O)c2cccc3c(Cl)ccnc23)C2(CCC2)C1	NCC1CN(S(=O)(=O)c2cccc3c(Cl)ccnc23)C2(CCC2)C1	Z3815996930	['Z3815996930', '1-{5-[(4-chloroquinolin-8-yl)sulfonyl]-5-azaspiro[3.4]octan-7-yl}methanamine', 'Z3815996930', '1-{5-[(4-chloroquinolin-8-yl)sulfonyl]-5-azaspiro[3.4]octan-7-yl}methanamine', None]	365.096476	2.2437700000000005	positive	enamdisc	pluskal_enamine_5008_L9_id
WXFMQCWSMXIONO-UHFFFAOYSA-N	WXFMQCWSMXIONO	CC1(CNS(=O)(=O)c2cc(Cl)c(C(=O)O)cc2)COC1	CC1(CNS(=O)(=O)c2cc(Cl)c(C(=O)O)cc2)COC1	2-chloro-4-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}benzoic acid	['2-chloro-4-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}benzoic acid']	319.028121	1.1902799999999998	negative	enamdisc	pluskal_enamine_5008_L9_id
GSMILKARVRSXQG-UHFFFAOYSA-N	GSMILKARVRSXQG	Cc1nn(-c2ccc(C(=O)Nc3cn4cccnc4n3)cc2)c(C)c1	Cc1nn(-c2ccc(C(=O)Nc3cn4cccnc4n3)cc2)c(C)c1	4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{imidazo[1,2-a]pyrimidin-2-yl}benzamide	['4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{imidazo[1,2-a]pyrimidin-2-yl}benzamide']	332.138559	1.83518	positive	enamdisc	pluskal_enamine_5008_L9_id
ICMIOBPIPCKNTE-UHFFFAOYSA-N	ICMIOBPIPCKNTE	O=C(O)C1c2ccccc2CCN1C(=O)CCC1CCCO1	O=C(O)C1c2ccccc2CCN1C(=O)CCC1CCCO1	AKOS025512480	['AKOS025512480', '2-[3-(oxolan-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid', 'AKOS025512480', '2-[3-(oxolan-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid', None]	303.147058	2.04678	both	enamdisc	pluskal_enamine_5008_L9_id
JRXVZIKIAFCWME-UHFFFAOYSA-N	JRXVZIKIAFCWME	CC1(CNC(=O)c2cn(C3CCCNC3)nc2)CC1	CC1(CNC(=O)c2cn(C3CCCNC3)nc2)CC1	AKOS032289531	['AKOS032289531', 'Z2377766914', 'N-[(1-methylcyclopropyl)methyl]-1-(piperidin-3-yl)-1H-pyrazole-4-carboxamide', 'AKOS032289531', 'N-[(1-methylcyclopropyl)methyl]-1-(piperidin-3-yl)-1H-pyrazole-4-carboxamide', None]	262.179361	1.28279	positive	enamdisc	pluskal_enamine_5008_L9_id
BTKKAVVKBNNQHZ-UHFFFAOYSA-N	BTKKAVVKBNNQHZ	O=C(C1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)N1CC(C2CCOCC2)C1	O=C(C1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)N1CC(C2CCOCC2)C1	Z2004430247	['Z2004430247', '1-(3,5-dichlorophenyl)-4-[3-(oxan-4-yl)azetidine-1-carbonyl]pyrrolidin-2-one', 'Z2004430247', '1-(3,5-dichlorophenyl)-4-[3-(oxan-4-yl)azetidine-1-carbonyl]pyrrolidin-2-one', None]	396.100748	2.850690000000001	both	enamdisc	pluskal_enamine_5008_L9_id
WOIXGACPKIJQCA-UHFFFAOYSA-N	WOIXGACPKIJQCA	O=C1CC2(CCN(c3ncnc4c3CCCCC4)C2)CN1	O=C1CC2(CCN(c3ncnc4c3CCCCC4)C2)CN1	Z1918689814	['Z1918689814', '7-{5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonan-3-one', 'Z1918689814', '7-{5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonan-3-one', None]	286.179361	0.97187	positive	enamdisc	pluskal_enamine_5008_L9_id
PSNUGRPUUNERFD-UHFFFAOYSA-N	PSNUGRPUUNERFD	COc1ccc(C2(C(=O)N3CCC(N(C)C(C)=O)CC3)CCC2)cc1	COc1ccc(C2(C(=O)N3CCC(N(C)C(C)=O)CC3)CCC2)cc1	AKOS034791643	['AKOS034791643', 'Z999244534', 'N-[1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]piperidin-4-yl]-N-methylacetamide', 'N-{1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]piperidin-4-yl}-N-methylacetamide', 'AKOS034791643', 'N-{1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]piperidin-4-yl}-N-methylacetamide', None]	344.209993	2.0690799999999987	positive	enamdisc	pluskal_enamine_5008_L9_id
YBBBWOSEBVRBSY-UHFFFAOYSA-N	YBBBWOSEBVRBSY	COC(=O)CCCNC(=O)c1ccc(N2CCC(C)=N2)cc1	COC(=O)CCCNC(=O)c1ccc(N2CCC(C)=N2)cc1	Z442309990	['Z442309990', 'methyl 4-{[4-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)phenyl]formamido}butanoate', 'Z442309990', 'methyl 4-{[4-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)phenyl]formamido}butanoate', None]	303.158292	1.52028	positive	enamdisc	pluskal_enamine_5008_L10_id
FUHBEAHNILDZDK-UHFFFAOYSA-N	FUHBEAHNILDZDK	COCC1(O)CCN(C(=O)CN2C(=O)CCc3ccccc32)CC1	COCC1(O)CCN(C(=O)CN2C(=O)CCc3ccccc32)CC1	Z1531381920	['Z1531381920', '1-{2-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one', 'Z1531381920', '1-{2-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one', None]	332.173607	0.5303800000000007	positive	enamdisc	pluskal_enamine_5008_L10_id
KKVHDRIPFIRKGK-UHFFFAOYSA-N	KKVHDRIPFIRKGK	FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1	FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1	Z1567831491	['Z1567831491', '4-[4-(oxetan-3-yl)piperazin-1-yl]-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine', 'Z1567831491', '4-[4-(oxetan-3-yl)piperazin-1-yl]-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine', None]	365.146345	1.26286	positive	enamdisc	pluskal_enamine_5008_L10_id
PEPVCZHYBRGWSP-UHFFFAOYSA-N	PEPVCZHYBRGWSP	Cc1c(-c2noc(C3CCC(=O)NC3)n2)scc1	Cc1c(-c2noc(C3CCC(=O)NC3)n2)scc1	AKOS031862220	['AKOS031862220', 'Z2172156823', '5-[3-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one', 'AKOS031862220', '5-[3-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one', None]	263.072848	1.61068	positive	enamdisc	pluskal_enamine_5008_L10_id
UJNRUCWEUGONQN-UHFFFAOYSA-N	UJNRUCWEUGONQN	COCc1c(C(=O)N2CCN(c3nccnc3)CC2)scn1	COCc1c(C(=O)N2CCN(c3nccnc3)CC2)scn1	Z2032461859	['Z2032461859', '2-{4-[4-(methoxymethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl}pyrazine', 'Z2032461859', '2-{4-[4-(methoxymethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl}pyrazine', None]	319.110296	0.5518699999999996	positive	enamdisc	pluskal_enamine_5008_L10_id
ZKOVASNDQWRPLJ-HZMBPMFUSA-N	ZKOVASNDQWRPLJ	COC1CC(C(N)=O)N(CC(=O)Nc2nc(-c3cc(F)c(F)cc3)cs2)C1	CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2nc(-c3cc(F)c(F)cc3)cs2)C1	AKOS034806320	['AKOS034806320', 'Z2054362301', '(2S,4S)-1-[2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide', '(2S,4S)-1-({[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl}methyl)-4-methoxypyrrolidine-2-carboxamide', 'AKOS034806320', '(2S,4S)-1-({[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl}methyl)-4-methoxypyrrolidine-2-carboxamide', None]	396.106768	0.8407699999999999	both	enamdisc	pluskal_enamine_5008_L10_id
VGGWWEXTLRXOQM-UHFFFAOYSA-N	VGGWWEXTLRXOQM	CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1	CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1	Z2440111997	['Z2440111997', 'N-{3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z2440111997', 'N-{3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	344.221226	1.245380000000001	positive	enamdisc	pluskal_enamine_5008_L10_id
RUBBWSGQNTWCLL-UHFFFAOYSA-N	RUBBWSGQNTWCLL	CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1	CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1	AKOS033757514	['AKOS033757514', 'Z2077802888', 'N-(4-ethyl-1,2,4-triazol-3-yl)-4-(2-methylbutan-2-yl)benzamide', 'N-(4-ethyl-4H-1,2,4-triazol-3-yl)-4-(2-methylbutan-2-yl)benzamide', 'AKOS033757514', 'N-(4-ethyl-4H-1,2,4-triazol-3-yl)-4-(2-methylbutan-2-yl)benzamide', None]	286.179361	2.7478700000000007	positive	enamdisc	pluskal_enamine_5008_L10_id
PAHUCTMRDFKAAC-UHFFFAOYSA-N	PAHUCTMRDFKAAC	CNC(=O)C1(NC(=O)CC(NC(C)=O)c2ccc(Cl)cc2)CCCC1	CNC(=O)C1(NC(=O)CC(NC(C)=O)c2ccc(Cl)cc2)CCCC1	Z997467600	['Z997467600', '1-[3-(4-chlorophenyl)-3-acetamidopropanamido]-N-methylcyclopentane-1-carboxamide', 'Z997467600', '1-[3-(4-chlorophenyl)-3-acetamidopropanamido]-N-methylcyclopentane-1-carboxamide', None]	365.150619	2.02759	both	enamdisc	pluskal_enamine_5008_L11_id
WTLJSEOQBLRXSN-UHFFFAOYSA-N	WTLJSEOQBLRXSN	O=C(Nc1nnc(CC2CCCC2)o1)C1CCCC1	O=C(Nc1nnc(CC2CCCC2)o1)C1CCCC1	Z4882105507	['Z4882105507', 'N-[5-(cyclopentylmethyl)-1,3,4-oxadiazol-2-yl]cyclopentanecarboxamide', 'Z4882105507', 'N-[5-(cyclopentylmethyl)-1,3,4-oxadiazol-2-yl]cyclopentanecarboxamide', None]	263.163377	2.49568	positive	enamdisc	pluskal_enamine_5008_L11_id
DVYUBSPLVQEQCK-UHFFFAOYSA-N	DVYUBSPLVQEQCK	COc1cc(C(=O)Nc2cn(CC(=O)O)nc2)cc(OC)c1C	COc1cc(C(=O)Nc2cn(CC(=O)O)nc2)cc(OC)c1C	Z728872288	['Z728872288', '2-[4-(3,5-dimethoxy-4-methylbenzamido)-1H-pyrazol-1-yl]acetic acid', 'Z728872288', '2-[4-(3,5-dimethoxy-4-methylbenzamido)-1H-pyrazol-1-yl]acetic acid', None]	319.116821	0.1307699999999996	both	enamdisc	pluskal_enamine_5008_L11_id
CZZNRCPIUQIPCV-UHFFFAOYSA-N	CZZNRCPIUQIPCV	Cc1c(C)oc(NC(=O)N(C)Cc2cnc(C(C)C)nc2)n1	Cc1c(C)oc(NC(=O)N(C)Cc2cnc(C(C)C)nc2)n1	3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-methyl-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}urea	['3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-methyl-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}urea']	303.169525	2.2692900000000007	positive	enamdisc	pluskal_enamine_5008_L11_id
JXDZIXFJODSSBA-JKSUJKDBSA-N	JXDZIXFJODSSBA	Cc1c(CC(=O)N2CCC(C3CCC(C(=O)O)O3)CC2)cncc1	Cc1c(CC(=O)N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)cncc1	Z3009880903	['Z3009880903', '(2R,5S)-5-{1-[2-(4-methylpyridin-3-yl)acetyl]piperidin-4-yl}oxolane-2-carboxylic acid', 'Z3009880903', '(2R,5S)-5-{1-[2-(4-methylpyridin-3-yl)acetyl]piperidin-4-yl}oxolane-2-carboxylic acid', None]	332.173607	1.6938999999999993	both	enamdisc	pluskal_enamine_5008_L11_id
CLAIEMISURGNOU-GTNSWQLSSA-N	CLAIEMISURGNOU	COCc1nnc(C23CCC2CCN3C(=O)Cc2nccc(C(F)(F)F)c2)o1	COCc1nnc([C@]23CC[C@H]2CCN3C(=O)Cc2nccc(C(F)(F)F)c2)o1	Z3799770332	['Z3799770332', 'rac-1-[(1R,5R)-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-[4-(trifluoromethyl)pyridin-2-yl]ethan-1-one', 'Z3799770332', 'rac-1-[(1R,5R)-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-[4-(trifluoromethyl)pyridin-2-yl]ethan-1-one', None]	396.140925	2.4912600000000005	positive	enamdisc	pluskal_enamine_5008_L11_id
JQVNNIBRUFNENF-UHFFFAOYSA-N	JQVNNIBRUFNENF	O=S(=O)(NC1CCOC2(CCOC2)C1)c1c[nH]nc1	O=S(=O)(NC1CCOC2(CCOC2)C1)c1c[nH]nc1	Z1575723898	['Z1575723898', 'N-{2,6-dioxaspiro[4.5]decan-9-yl}-1H-pyrazole-4-sulfonamide', 'Z1575723898', 'N-{2,6-dioxaspiro[4.5]decan-9-yl}-1H-pyrazole-4-sulfonamide', None]	287.093977	-0.0819100000000001	negative	enamdisc	pluskal_enamine_5008_L11_id
PBNPBIIRRJJSMP-UHFFFAOYSA-N	PBNPBIIRRJJSMP	CC(C)(C)c1nnc(NC(=O)c2c(Br)ccs2)s1	CC(C)(C)c1nnc(NC(=O)c2c(Br)ccs2)s1	Z740402368	"['Z740402368'
 '3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide']"	344.960516	3.421870000000002	both	enamdisc	pluskal_enamine_5008_L11_id
ZZDNHCOXNXOWAM-CWDSSPLSSA-N	ZZDNHCOXNXOWAM	Cn1nccc1C1OCCC1CN1CC2CC3CC2C1C3O	Cn1nccc1[C@@H]1OCC[C@H]1CN1CC2CC3CC2C1C3O	AKOS031736624	['AKOS031736624', '4-{[(2R,3S)-2-(1-methyl-1H-pyrazol-5-yl)oxolan-3-yl]methyl}-4-azatricyclo[4.2.1.0,3,7]nonan-2-ol', 'AKOS031736624', '4-{[(2R,3S)-2-(1-methyl-1H-pyrazol-5-yl)oxolan-3-yl]methyl}-4-azatricyclo[4.2.1.0,3,7]nonan-2-ol', None]	303.194677	1.1440899999999998	positive	enamdisc	pluskal_enamine_5008_L12_id
VYKBIDQQOZOOIE-WBVHZDCISA-N	VYKBIDQQOZOOIE	Cc1c(C(=O)N2CC(CN)C(c3ccccc3)C2)nc(-c2cn(C)nc2)o1	Cc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)nc(-c2cn(C)nc2)o1	1-[(3R,4R)-1-[5-methyl-2-(1-methyl-1H-pyrazol-4-yl)-1,3-oxazole-4-carbonyl]-4-phenylpyrrolidin-3-yl]methanamine	['1-[(3R,4R)-1-[5-methyl-2-(1-methyl-1H-pyrazol-4-yl)-1,3-oxazole-4-carbonyl]-4-phenylpyrrolidin-3-yl]methanamine']	365.185175	1.6538700000000002	positive	enamdisc	pluskal_enamine_5008_L12_id
XLRWTXQVKBMRPD-UHFFFAOYSA-N	XLRWTXQVKBMRPD	CNC(=O)C1CCCN1C(=O)CNC(=O)c1c(C(F)F)scc1	CNC(=O)C1CCCN1C(=O)CNC(=O)c1c(C(F)F)scc1	Z2952549207	['Z2952549207', '1-(2-{[2-(difluoromethyl)thiophen-3-yl]formamido}acetyl)-N-methylpyrrolidine-2-carboxamide', 'Z2952549207', '1-(2-{[2-(difluoromethyl)thiophen-3-yl]formamido}acetyl)-N-methylpyrrolidine-2-carboxamide', None]	345.095869	1.0430799999999991	both	enamdisc	pluskal_enamine_5008_L12_id
QMDQEFCKMLTMLY-UHFFFAOYSA-N	QMDQEFCKMLTMLY	O=C(c1nsnc1)N1CCCC1CCc1ccccc1	O=C(c1nsnc1)N1CCCC1CCc1ccccc1	AKOS034552486	['AKOS034552486', 'Z737557966', '[2-(2-Phenylethyl)pyrrolidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone', '3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,2,5-thiadiazole', 'AKOS034552486', '3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,2,5-thiadiazole', None]	287.109233	2.666080000000001	positive	enamdisc	pluskal_enamine_5008_L12_id
PMXSWDXSHXLUDI-UHFFFAOYSA-N	PMXSWDXSHXLUDI	CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O	CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O	Z254707392	['Z254707392', '3-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methylimidazolidine-2,4-dione', 'Z254707392', '3-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methylimidazolidine-2,4-dione', None]	319.13322	1.3284899999999995	positive	enamdisc	pluskal_enamine_5008_L12_id
DJTZCEINUVDTIE-UHFFFAOYSA-N	DJTZCEINUVDTIE	CC(=O)NCC1CCn2ncc(C(=O)N3CCOCC34CC4)c2C1	CC(=O)NCC1CCn2ncc(C(=O)N3CCOCC34CC4)c2C1	Z2020641756	['Z2020641756', 'N-[(3-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-5-yl)methyl]acetamide', 'Z2020641756', 'N-[(3-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-5-yl)methyl]acetamide', None]	332.184841	0.4771799999999997	both	enamdisc	pluskal_enamine_5008_L12_id
BGKYCPOIHYQVEX-UHFFFAOYSA-N	BGKYCPOIHYQVEX	CC(=O)N1CCN(C(=O)Nc2nn(-c3c(C(F)(F)F)cccn3)cc2)C(C)C1	CC(=O)N1CCN(C(=O)Nc2nn(-c3c(C(F)(F)F)cccn3)cc2)C(C)C1	Z1534178815	['Z1534178815', '4-acetyl-2-methyl-N-{1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}piperazine-1-carboxamide', 'Z1534178815', '4-acetyl-2-methyl-N-{1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}piperazine-1-carboxamide', None]	396.152159	1.74527	both	enamdisc	pluskal_enamine_5008_L12_id
UVADIIMVUFVNHB-UHFFFAOYSA-N	UVADIIMVUFVNHB	CC1(C)CC(=O)NCCN1Cc1ncc(C2CC2)o1	CC1(C)CC(=O)NCCN1Cc1ncc(C2CC2)o1	Z2951388510	['Z2951388510', '1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-7,7-dimethyl-1,4-diazepan-5-one', 'Z2951388510', '1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-7,7-dimethyl-1,4-diazepan-5-one', None]	263.163377	1.5430799999999996	positive	enamdisc	pluskal_enamine_5008_L12_id
YLPJKELKQHNYEW-UHFFFAOYSA-N	YLPJKELKQHNYEW	O=C(O)CCCCNC(=O)c1c(-c2ccccc2)cco1	O=C(O)CCCCNC(=O)c1c(-c2ccccc2)cco1	AKOS011308225	['AKOS011308225', '5-[(3-phenylfuran-2-carbonyl)amino]pentanoic acid', 'Z1188066538', '5-[(3-phenylfuran-2-yl)formamido]pentanoic acid', 'AKOS011308225', '5-[(3-phenylfuran-2-yl)formamido]pentanoic acid', None]	287.115758	2.496570000000001	both	enamdisc	pluskal_enamine_5008_L13_id
MOUTXEWUGCSWNN-UHFFFAOYSA-N	MOUTXEWUGCSWNN	O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1	O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1	Z1506205245	['Z1506205245', 'N-[phenyl(1,3-thiazol-2-yl)methyl]-2-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}acetamide', 'Z1506205245', 'N-[phenyl(1,3-thiazol-2-yl)methyl]-2-{4-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}acetamide', None]	396.17323	2.24298	both	enamdisc	pluskal_enamine_5008_L13_id
QUNGGEWXKCEHTI-UHFFFAOYSA-N	QUNGGEWXKCEHTI	Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1	Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1	AKOS033457285	"['AKOS033457285', 'Z1602835660', ""N-[(2,5-dimethylfuran-3-yl)sulfonyl]-2',3'-dihydrospiro[cyclopropane-1,1'-indene]-3-carboxamide"", 'AKOS033457285', ""N-[(2,5-dimethylfuran-3-yl)sulfonyl]-2',3'-dihydrospiro[cyclopropane-1,1'-indene]-3-carboxamide"", None]"	345.103479	2.2785900000000003	negative	enamdisc	pluskal_enamine_5008_L13_id
UWBHWZUDNYQDEV-UHFFFAOYSA-N	UWBHWZUDNYQDEV	CN1CCC(N(Cc2ccco2)C(=O)c2nc(-n3cccn3)ccc2)CC1	CN1CCC(N(Cc2ccco2)C(=O)c2nc(-n3cccn3)ccc2)CC1	Z1233317879	['Z1233317879', 'N-[(furan-2-yl)methyl]-N-(1-methylpiperidin-4-yl)-6-(1H-pyrazol-1-yl)pyridine-2-carboxamide', 'Z1233317879', 'N-[(furan-2-yl)methyl]-N-(1-methylpiperidin-4-yl)-6-(1H-pyrazol-1-yl)pyridine-2-carboxamide', None]	365.185175	2.297470000000001	positive	enamdisc	pluskal_enamine_5008_L13_id
QFYGPTDYACBVBA-UHFFFAOYSA-N	QFYGPTDYACBVBA	Cn1cc(CN2CCC(C(=O)N3CCCC3)C2)nn1	Cn1cc(CN2CCC(C(=O)N3CCCC3)C2)nn1	AKOS031807821	['AKOS031807821', '1-methyl-4-{[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazole', 'AKOS031807821', '1-methyl-4-{[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazole', None]	263.17461	0.2046899999999998	positive	enamdisc	pluskal_enamine_5008_L13_id
ZYNGTFNECNFYFW-UHFFFAOYSA-N	ZYNGTFNECNFYFW	O=C(COc1ccccc1F)N1CCCCCC1c1nocn1	O=C(COc1ccccc1F)N1CCCCCC1c1nocn1	AKOS033515072	['AKOS033515072', 'Z1663457653', '2-(2-fluorophenoxy)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethan-1-one', 'AKOS033515072', '2-(2-fluorophenoxy)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethan-1-one', None]	319.13322	2.2142800000000005	positive	enamdisc	pluskal_enamine_5008_L13_id
KWESZWXWXBPHPM-LSDHHAIUSA-N	KWESZWXWXBPHPM	COc1c(CNC(=O)NC2CC2C2CCCCC2)cncc1	COc1c(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)cncc1	Z2213529404	['Z2213529404', '3-[(1R,2S)-2-cyclohexylcyclopropyl]-1-[(4-methoxypyridin-3-yl)methyl]urea', 'Z2213529404', '3-[(1R,2S)-2-cyclohexylcyclopropyl]-1-[(4-methoxypyridin-3-yl)methyl]urea', None]	303.194677	2.34108	both	enamdisc	pluskal_enamine_5008_L13_id
DVDWRRKIXOYRLD-UHFFFAOYSA-N	DVDWRRKIXOYRLD	O=C(NC1CCC(O)CC1)N1CCN(C(=O)c2ccccn2)CC1	O=C(NC1CCC(O)CC1)N1CCN(C(=O)c2ccccn2)CC1	4-(pyridine-2-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperazine-1-carboxamide	['4-(pyridine-2-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperazine-1-carboxamide']	332.184841	0.7977899999999996	both	enamdisc	pluskal_enamine_5008_L13_id
LQTMOSKQZCIGME-UHFFFAOYSA-N	LQTMOSKQZCIGME	Cc1ccccc1OCC(O)Cn1cc(C(N)C2CCCO2)nn1	Cc1ccccc1OCC(O)Cn1cc(C(N)C2CCCO2)nn1	Z2846990945	['Z2846990945', '1-{4-[amino(oxolan-2-yl)methyl]-1H-1,2,3-triazol-1-yl}-3-(2-methylphenoxy)propan-2-ol', 'Z2846990945', '1-{4-[amino(oxolan-2-yl)methyl]-1H-1,2,3-triazol-1-yl}-3-(2-methylphenoxy)propan-2-ol', None]	332.184841	0.6333899999999998	both	enamdisc	pluskal_enamine_5008_L14_id
ZPKLWNFVNGRITO-UHFFFAOYSA-N	ZPKLWNFVNGRITO	CC(C)Nc1ncc(C(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1	CC(C)Nc1ncc(C(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1	Z3416538736	['Z3416538736', '5,5-dioxo-2-{6-[(propan-2-yl)amino]pyridine-3-carbonyl}-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxamide', 'Z3416538736', '5,5-dioxo-2-{6-[(propan-2-yl)amino]pyridine-3-carbonyl}-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxamide', None]	366.136176	-0.4188199999999979	both	enamdisc	pluskal_enamine_5008_L14_id
JJDDVLGVBKPZBG-UHFFFAOYSA-N	JJDDVLGVBKPZBG	COc1c(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)cn1	COc1c(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)cn1	Z2042557701	['Z2042557701', '5-chloro-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-6-methoxypyridine-3-carboxamide', 'Z2042557701', '5-chloro-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-6-methoxypyridine-3-carboxamide', None]	304.028456	0.1433799999999998	negative	enamdisc	pluskal_enamine_5008_L14_id
FADQZRXFSUPICI-UHFFFAOYSA-N	FADQZRXFSUPICI	NS(=O)(=O)N1CCC(C(=O)NC2CCC(CO)CC2)CC1	NS(=O)(=O)N1CCC(C(=O)NC2CCC(CO)CC2)CC1	Z1522272901	['Z1522272901', 'N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-1-sulfamoylpiperidine-4-carboxamide', 'Z1522272901', 'N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-1-sulfamoylpiperidine-4-carboxamide', None]	319.156577	-0.4307999999999989	both	enamdisc	pluskal_enamine_5008_L14_id
IFYYJDDCMTVQEX-UHFFFAOYSA-N	IFYYJDDCMTVQEX	CC(C)c1nc(C(=O)NCc2cn(C)nc2)cs1	CC(C)c1nc(C(=O)NCc2cn(C)nc2)cs1	Z1023048366	['Z1023048366', 'N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-4-carboxamide', 'Z1023048366', 'N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-4-carboxamide', None]	264.104482	1.76587	positive	enamdisc	pluskal_enamine_5008_L14_id
RVMWVOVKPLVDSC-UHFFFAOYSA-N	RVMWVOVKPLVDSC	COCC(C)Oc1c(S(=O)(=O)NC(=O)c2cc(C)ncc2)cc(Cl)cc1	COCC(C)Oc1c(S(=O)(=O)NC(=O)c2cc(C)ncc2)cc(Cl)cc1	Z2046508094	['Z2046508094', 'N-{5-chloro-2-[(1-methoxypropan-2-yl)oxy]benzenesulfonyl}-2-methylpyridine-4-carboxamide', 'Z2046508094', 'N-{5-chloro-2-[(1-methoxypropan-2-yl)oxy]benzenesulfonyl}-2-methylpyridine-4-carboxamide', None]	398.07032	1.89598	both	enamdisc	pluskal_enamine_5008_L14_id
UXCRLNCPZNQKTN-UHFFFAOYSA-N	UXCRLNCPZNQKTN	Cc1cc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(C)o1	Cc1cc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(C)o1	AKOS009297028	['AKOS009297028', 'Z372717112', '4-[[(2,5-dimethylfuran-3-carbonyl)-methylamino]methyl]benzoic acid', '4-{[1-(2,5-dimethylfuran-3-yl)-N-methylformamido]methyl}benzoic acid', 'AKOS009297028', '4-{[1-(2,5-dimethylfuran-3-yl)-N-methylformamido]methyl}benzoic acid', None]	287.115758	2.5932900000000005	positive	enamdisc	pluskal_enamine_5008_L14_id
CYYITBMCGFMTBN-UHFFFAOYSA-N	CYYITBMCGFMTBN	O=C(Cc1cc(Cl)cc2c1OCC2)N1CCCC(c2ccn[nH]2)C1	O=C(Cc1cc(Cl)cc2c1OCC2)N1CCCC(c2ccn[nH]2)C1	Z1668507685	['Z1668507685', '2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one', 'Z1668507685', '2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one', None]	345.124405	2.3201600000000004	both	enamdisc	pluskal_enamine_5008_L14_id
UXQOKMICTZOQLI-UHFFFAOYSA-N	UXQOKMICTZOQLI	CC1(c2cccc(C(=O)N3CC4COCC(C3)O4)c2)NC(=O)NC1=O	CC1(c2cccc(C(=O)N3CC4COCC(C3)O4)c2)NC(=O)NC1=O	Z2015467896	['Z2015467896', '5-(3-{3,9-dioxa-7-azabicyclo[3.3.1]nonane-7-carbonyl}phenyl)-5-methylimidazolidine-2,4-dione', 'Z2015467896', '5-(3-{3,9-dioxa-7-azabicyclo[3.3.1]nonane-7-carbonyl}phenyl)-5-methylimidazolidine-2,4-dione', None]	345.132471	-0.1284199999999992	both	enamdisc	pluskal_enamine_5008_L15_id
DJDRBDYPIWGOHK-UHFFFAOYSA-N	DJDRBDYPIWGOHK	O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1	O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1	Z641838178	['Z641838178', '6-(4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione', 'Z641838178', '6-(4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione', None]	398.13789	3.551820000000002	both	enamdisc	pluskal_enamine_5008_L15_id
YIBUVXCVUGXGAP-GNHXQJIDSA-N	YIBUVXCVUGXGAP	Cn1ncnc1C(=O)NC1CC(Cn2ccnc2-c2ccccc2)CC1O	Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O	Z3686030190	['Z3686030190', 'rac-N-[(1R,2R)-2-hydroxy-4-[(2-phenyl-1H-imidazol-1-yl)methyl]cyclopentyl]-1-methyl-1H-1,2,4-triazole-5-carboxamide', 'Z3686030190', 'rac-N-[(1R,2R)-2-hydroxy-4-[(2-phenyl-1H-imidazol-1-yl)methyl]cyclopentyl]-1-methyl-1H-1,2,4-triazole-5-carboxamide', None]	366.180424	0.8133699999999995	both	enamdisc	pluskal_enamine_5008_L15_id
DKJCXIYXRDGYEU-UHFFFAOYSA-N	DKJCXIYXRDGYEU	O=C(CC1CCC=CCC1)N1CCS(=O)(=O)CCO1	O=C(CC1CCC=CCC1)N1CCS(=O)(=O)CCO1	Z3092233279	['Z3092233279', '2-[2-(cyclohept-4-en-1-yl)acetyl]-1,5lambda6,2-oxathiazepane-5,5-dione', 'Z3092233279', '2-[2-(cyclohept-4-en-1-yl)acetyl]-1,5lambda6,2-oxathiazepane-5,5-dione', None]	287.119129	1.3115	missing	enamdisc	pluskal_enamine_5008_L15_id
WNELODGTEMPZSY-UHFFFAOYSA-N	WNELODGTEMPZSY	O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1	O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1	Z820997900	['Z820997900', '3-oxo-N-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]piperazine-1-carboxamide', 'Z820997900', '3-oxo-N-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]piperazine-1-carboxamide', None]	304.078325	0.8219700000000005	both	enamdisc	pluskal_enamine_5008_L15_id
QZDURSCUXKLEIM-UHFFFAOYSA-N	QZDURSCUXKLEIM	COc1cccc(C2CCN(C(=O)NC3CCC(O)CC3)CC2)c1	COc1cccc(C2CCN(C(=O)NC3CCC(O)CC3)CC2)c1	Z1507431867	['Z1507431867', 'N-(4-hydroxycyclohexyl)-4-(3-methoxyphenyl)piperidine-1-carboxamide', '4-(3-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-1-carboxamide', 'Z1507431867', '4-(3-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-1-carboxamide', None]	332.209993	2.3705800000000004	positive	enamdisc	pluskal_enamine_5008_L15_id
DNHCRMNQLHTOBH-UHFFFAOYSA-N	DNHCRMNQLHTOBH	O=C(O)c1c(C2CCCN(C(=O)C3CC3)C2)ocn1	O=C(O)c1c(C2CCCN(C(=O)C3CC3)C2)ocn1	Z3655475319	['Z3655475319', '5-(1-cyclopropanecarbonylpiperidin-3-yl)-1,3-oxazole-4-carboxylic acid', 'Z3655475319', '5-(1-cyclopropanecarbonylpiperidin-3-yl)-1,3-oxazole-4-carboxylic acid', None]	264.111007	1.37938	both	enamdisc	pluskal_enamine_5008_L15_id
TZZHDQNFJMECOH-UHFFFAOYSA-N	TZZHDQNFJMECOH	COCc1ccccc1CNC(=O)N1CCCN(C(C)=O)CC1	COCc1ccccc1CNC(=O)N1CCCN(C(C)=O)CC1	Z510326350	['Z510326350', '4-acetyl-N-{[2-(methoxymethyl)phenyl]methyl}-1,4-diazepane-1-carboxamide', 'Z510326350', '4-acetyl-N-{[2-(methoxymethyl)phenyl]methyl}-1,4-diazepane-1-carboxamide', None]	319.189592	1.48738	positive	enamdisc	pluskal_enamine_5008_L15_id
HCWVXHDKILJFOJ-UHFFFAOYSA-N	HCWVXHDKILJFOJ	CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1	CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1	2-[2-(propan-2-yl)-1,4-oxazepane-4-carbonyl]pyridin-3-ol	['2-[2-(propan-2-yl)-1,4-oxazepane-4-carbonyl]pyridin-3-ol']	264.147393	1.15718	positive	enamdisc	pluskal_enamine_5008_L16_id
IGEQJKAUQYMVLD-UHFFFAOYSA-N	IGEQJKAUQYMVLD	CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1	CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1	AKOS034098863	['AKOS034098863', 'N-[(2-methyloxan-2-yl)methyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide', 'AKOS034098863', 'N-[(2-methyloxan-2-yl)methyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide', None]	332.221226	1.0870799999999994	positive	enamdisc	pluskal_enamine_5008_L16_id
OTPPLVQHYJAMQE-UHFFFAOYSA-N	OTPPLVQHYJAMQE	COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1	COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1	Z2435910952	['Z2435910952', '2-methoxy-N-{3-[3-(pyrrolidin-3-yl)propanamido]phenyl}propanamide', 'Z2435910952', '2-methoxy-N-{3-[3-(pyrrolidin-3-yl)propanamido]phenyl}propanamide', None]	319.189592	1.2269799999999995	both	enamdisc	pluskal_enamine_5008_L16_id
BDVZZTMNFYGOEO-UHFFFAOYSA-N	BDVZZTMNFYGOEO	CCC1Oc2c(ccc(C(C)NCCc3cc4c(cc3)OCC4)c2)NC1=O	CCC1Oc2c(ccc(C(C)NCCc3cc4c(cc3)OCC4)c2)NC1=O	Z1590531726	['Z1590531726', '7-(1-{[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}ethyl)-2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one', 'Z1590531726', '7-(1-{[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}ethyl)-2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one', None]	366.194343	2.15474	positive	enamdisc	pluskal_enamine_5008_L16_id
ZSKJEBIAZCNMSF-UHFFFAOYSA-N	ZSKJEBIAZCNMSF	CC(C)NC(=O)CNC(=O)c1cc(-c2ccco2)ncc1	CC(C)NC(=O)CNC(=O)c1cc(-c2ccco2)ncc1	Z2946296768	['Z2946296768', '2-{[2-(furan-2-yl)pyridin-4-yl]formamido}-N-(propan-2-yl)acetamide', 'Z2946296768', '2-{[2-(furan-2-yl)pyridin-4-yl]formamido}-N-(propan-2-yl)acetamide', None]	287.126991	1.1612699999999994	both	enamdisc	pluskal_enamine_5008_L16_id
WZBBEOXTIJRQGS-UHFFFAOYSA-N	WZBBEOXTIJRQGS	CS(=O)(=O)c1ccc(NCc2ccc(C(N)=O)cc2)cc1	CS(=O)(=O)c1ccc(NCc2ccc(C(N)=O)cc2)cc1	AKOS009095203	['AKOS009095203', 'Z195749736', '4-{[(4-methanesulfonylphenyl)amino]methyl}benzamide', 'AKOS009095203', '4-{[(4-methanesulfonylphenyl)amino]methyl}benzamide', None]	304.088163	1.2030599999999998	both	enamdisc	pluskal_enamine_5008_L16_id
CCYJPNJJJKSMEL-UHFFFAOYSA-N	CCYJPNJJJKSMEL	CC(=O)N(C)C1CCN(C(=O)NCc2csc3ccccc23)CC1	CC(=O)N(C)C1CCN(C(=O)NCc2csc3ccccc23)CC1	Z1012938932	['Z1012938932', 'N-[(1-benzothiophen-3-yl)methyl]-4-(N-methylacetamido)piperidine-1-carboxamide', 'Z1012938932', 'N-[(1-benzothiophen-3-yl)methyl]-4-(N-methylacetamido)piperidine-1-carboxamide', None]	345.151098	2.570470000000001	both	enamdisc	pluskal_enamine_5008_L16_id
IBILIDJZIHWSQT-UHFFFAOYSA-N	IBILIDJZIHWSQT	Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1	Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1	Z1210302863	['Z1210302863', 'N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[(7-nitro-1H-indol-2-yl)formamido]propanamide', 'Z1210302863', 'N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[(7-nitro-1H-indol-2-yl)formamido]propanamide', None]	398.170253	1.00336	both	enamdisc	pluskal_enamine_5008_L16_id
KHYXCZHRTWXLOG-UHFFFAOYSA-N	KHYXCZHRTWXLOG	O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2c(cc(Cl)cc2)[nH]1	O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2c(cc(Cl)cc2)[nH]1	Z1529056636	['Z1529056636', '5-chloro-2-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole', 'Z1529056636', '5-chloro-2-[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole', None]	367.126296	4.222170000000003	both	enamdisc	pluskal_enamine_5008_L17_id
LMVGMFJJCXGPNG-UHFFFAOYSA-N	LMVGMFJJCXGPNG	Cc1nn2CCN(C(=O)NC3CCCOc4c3ccc(F)c4)Cc2n1	Cc1nn2CCN(C(=O)NC3CCCOc4c3ccc(F)c4)Cc2n1	Z1613605091	['Z1613605091', 'N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxamide', 'Z1613605091', 'N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxamide', None]	345.160103	1.5381799999999997	both	enamdisc	pluskal_enamine_5008_L17_id
SWAPNPGYTCQAPC-UHFFFAOYSA-N	SWAPNPGYTCQAPC	CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1	CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1	AKOS033144643	['AKOS033144643', 'Z1183341934', 'N-[(5-bromopyridin-2-yl)sulfonyl]-2,2-dimethylpropanamide', 'AKOS033144643', 'N-[(5-bromopyridin-2-yl)sulfonyl]-2,2-dimethylpropanamide', None]	319.983025	1.58709	negative	enamdisc	pluskal_enamine_5008_L17_id
HNLWCNRMYCKBQJ-UHFFFAOYSA-N	HNLWCNRMYCKBQJ	O=C(c1cc2c(cc(Cl)cc2)[nH]1)N1CC(C2CCOC2)C1	O=C(c1cc2c(cc(Cl)cc2)[nH]1)N1CC(C2CCOC2)C1	Z1944271604	['Z1944271604', '6-chloro-2-[3-(oxolan-3-yl)azetidine-1-carbonyl]-1H-indole', 'Z1944271604', '6-chloro-2-[3-(oxolan-3-yl)azetidine-1-carbonyl]-1H-indole', None]	304.097855	2.44667	both	enamdisc	pluskal_enamine_5008_L17_id
NMDAUXVWSAENEL-UHFFFAOYSA-N	NMDAUXVWSAENEL	CC(C)(C)CC(C)(C)NC(=O)c1c(C2CC2)ocn1	CC(C)(C)CC(C)(C)NC(=O)c1c(C2CC2)ocn1	Z2217930625	['Z2217930625', '5-cyclopropyl-N-(2,4,4-trimethylpentan-2-yl)-1,3-oxazole-4-carboxamide', 'Z2217930625', '5-cyclopropyl-N-(2,4,4-trimethylpentan-2-yl)-1,3-oxazole-4-carboxamide', None]	264.183778	3.3871800000000016	positive	enamdisc	pluskal_enamine_5008_L17_id
KHPYBHNOIBUHJG-UHFFFAOYSA-N	KHPYBHNOIBUHJG	Cn1cnn(CC(=O)N2CCCC2c2cnccc2)c1=O	Cn1cnn(CC(=O)N2CCCC2c2cnccc2)c1=O	AKOS033470404	['AKOS033470404', 'Z1618060898', '4-methyl-1-{2-oxo-2-[2-(pyridin-3-yl)pyrrolidin-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one', 'AKOS033470404', '4-methyl-1-{2-oxo-2-[2-(pyridin-3-yl)pyrrolidin-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	287.138225	1.185679999999999	positive	enamdisc	pluskal_enamine_5008_L17_id
UIWPNOMJNQDYRQ-UHFFFAOYSA-N	UIWPNOMJNQDYRQ	Cc1c(S(=O)(=O)N2CCC(N3CCNCC3)C2)c2c(ccc(Cl)c2)s1	Cc1c(S(=O)(=O)N2CCC(N3CCNCC3)C2)c2c(ccc(Cl)c2)s1	Z2444012474	['Z2444012474', '1-{1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonyl]pyrrolidin-3-yl}piperazine', 'Z2444012474', '1-{1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)sulfonyl]pyrrolidin-3-yl}piperazine', None]	399.084197	1.94018	positive	enamdisc	pluskal_enamine_5008_L17_id
JRYHZBQNQKQIGM-UHFFFAOYSA-N	JRYHZBQNQKQIGM	CC1CC(C)CN(C(C)(C)CNC(=O)NCCc2ccccn2)C1	CC1CC(C)CN(C(C)(C)CNC(=O)NCCc2ccccn2)C1	AKOS008828496	['AKOS008828496', 'Z807751724', '1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-(2-pyridin-2-ylethyl)urea', '3-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-[2-(pyridin-2-yl)ethyl]urea', 'AKOS008828496', '3-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-[2-(pyridin-2-yl)ethyl]urea', None]	332.257612	2.625090000000001	positive	enamdisc	pluskal_enamine_5008_L17_id
DDYYECSREHSZJP-ZBFHGGJFSA-N	DDYYECSREHSZJP	Cn1cc(-c2ncc(C(=O)N3CC(CN)C(c4ccccc4)C3)s2)cn1	Cn1cc(-c2ncc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)s2)cn1	1-[(3R,4R)-1-[2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-phenylpyrrolidin-3-yl]methanamine	['1-[(3R,4R)-1-[2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-phenylpyrrolidin-3-yl]methanamine']	367.146681	1.86866	positive	enamdisc	pluskal_enamine_5008_L18_id
QTFJWMURYJIXPP-GDBMZVCRSA-N	QTFJWMURYJIXPP	Cc1cc2c(cc1)N(S(=O)(=O)c1c[nH]c(C(F)(F)F)c1)C1CCN(C)CC21	Cc1cc2c(cc1)N(S(=O)(=O)c1c[nH]c(C(F)(F)F)c1)[C@@H]1CCN(C)C[C@H]21	Z2179680517	['Z2179680517', '4-{[(4aR,9bS)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]sulfonyl}-2-(trifluoromethyl)-1H-pyrrole', 'Z2179680517', '4-{[(4aR,9bS)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]sulfonyl}-2-(trifluoromethyl)-1H-pyrrole', None]	399.122833	2.6857700000000007	both	enamdisc	pluskal_enamine_5008_L18_id
OYQCKJOOZSRKIN-UHFFFAOYSA-N	OYQCKJOOZSRKIN	O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1	O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1	DTXSID201145451	['DTXSID201145451', 'AKOS013095149', 'AKOS026471537', 'Z1157727048', 'trans-4-[(3,4-Dihydro-1(2H)-quinolinyl)carbonyl]cyclohexanecarboxylic acid', '181472-93-5', '4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)cyclohexane-1-carboxylic acid', 'DTXSID201145451', '4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)cyclohexane-1-carboxylic acid', None]	287.152144	2.42148	positive	enamdisc	pluskal_enamine_5008_L18_id
OYOHXILVBLDFQR-UHFFFAOYSA-N	OYOHXILVBLDFQR	NC(=O)C1CN(c2nnc(-c3c(F)cccc3F)cc2)CCO1	NC(=O)C1CN(c2nnc(-c3c(F)cccc3F)cc2)CCO1	AKOS034104622	"['AKOS034104622' 'Z2968837761'
 '4-[6-(2,6-Difluorophenyl)pyridazin-3-yl]morpholine-2-carboxamide']"	320.108482	0.3516699999999995	positive	enamdisc	pluskal_enamine_5008_L18_id
NXPQIOXXJRJYHP-BBBLOLIVSA-N	NXPQIOXXJRJYHP	CC(C)c1cc(NC(=O)NC2CC3CCC2O3)no1	CC(C)c1cc(NC(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)no1	Z2474830952	['Z2474830952', 'rac-1-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[5-(propan-2-yl)-1,2-oxazol-3-yl]urea', 'Z2474830952', 'rac-1-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[5-(propan-2-yl)-1,2-oxazol-3-yl]urea', None]	265.142641	1.80408	positive	enamdisc	pluskal_enamine_5008_L18_id
FSZYJXOFEKQWPH-UHFFFAOYSA-N	FSZYJXOFEKQWPH	Cn1ncc2c1CCNC2C(=O)NCc1ccc(Cl)cc1	Cn1ncc2c1CCNC2C(=O)NCc1ccc(Cl)cc1	Z3380160405	['Z3380160405', 'N-[(4-chlorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-4-carboxamide', 'Z3380160405', 'N-[(4-chlorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-4-carboxamide', None]	304.109089	1.4125700000000003	positive	enamdisc	pluskal_enamine_5008_L18_id
OFRSPFRQMHFXAH-UHFFFAOYSA-N	OFRSPFRQMHFXAH	Cc1cc(S(=O)(=O)NC2(CC(=O)O)CCOC2)c(Cl)cc1	Cc1cc(S(=O)(=O)NC2(CC(=O)O)CCOC2)c(Cl)cc1	Z2406136619	['Z2406136619', '2-[3-(2-chloro-5-methylbenzenesulfonamido)oxolan-3-yl]acetic acid', 'Z2406136619', '2-[3-(2-chloro-5-methylbenzenesulfonamido)oxolan-3-yl]acetic acid', None]	333.043771	1.3977999999999997	negative	enamdisc	pluskal_enamine_5008_L18_id
GBOHCRIQOZEVFG-UHFFFAOYSA-N	GBOHCRIQOZEVFG	CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1	CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1	Z1593816731	['Z1593816731', 'methyl 2-(3-hydroxyphenyl)-2-{[1-(pentan-3-yl)-1H-pyrazol-5-yl]formamido}acetate', 'Z1593816731', 'methyl 2-(3-hydroxyphenyl)-2-{[1-(pentan-3-yl)-1H-pyrazol-5-yl]formamido}acetate', None]	345.168856	2.02207	both	enamdisc	pluskal_enamine_5008_L18_id
VVQFUKGSJFSCNF-UHFFFAOYSA-N	VVQFUKGSJFSCNF	CNC(=O)c1cc(C)c(NC(=O)C(N)COC)cc1	CNC(=O)c1cc(C)c(NC(=O)C(N)COC)cc1	AKOS019651859	['AKOS019651859', 'Z1436162741', '4-(2-amino-3-methoxypropanamido)-N,3-dimethylbenzamide', 'AKOS019651859', '4-(2-amino-3-methoxypropanamido)-N,3-dimethylbenzamide', None]	265.142641	-0.2232099999999994	positive	enamdisc	pluskal_enamine_5008_L19_id
QAOXUABEPXHQKB-UHFFFAOYSA-N	QAOXUABEPXHQKB	CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2c(OC)ccc(F)c2)c1=O	CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2c(OC)ccc(F)c2)c1=O	Z511270922	['Z511270922', '2-(3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]acetamide', 'Z511270922', '2-(3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]acetamide', None]	399.159434	3.0624400000000014	both	enamdisc	pluskal_enamine_5008_L19_id
MVGGOLOTZLACBZ-UHFFFAOYSA-N	MVGGOLOTZLACBZ	Cc1nn2c(NC(=O)N3CC(C)OC4(CCOCC4)C3)ccnc2c1	Cc1nn2c(NC(=O)N3CC(C)OC4(CCOCC4)C3)ccnc2c1	AKOS034090825	['AKOS034090825', 'Z2953613613', '2-methyl-N-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', 'AKOS034090825', '2-methyl-N-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', None]	345.18009	1.1899899999999997	both	enamdisc	pluskal_enamine_5008_L19_id
VLANLTLPVPWGLX-UHFFFAOYSA-N	VLANLTLPVPWGLX	O=C(Nc1cc2ccccc2nc1)C1CCOc2ccccc21	O=C(Nc1cc2ccccc2nc1)C1CCOc2ccccc21	N-(quinolin-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide	['N-(quinolin-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide']	304.121178	2.41345	both	enamdisc	pluskal_enamine_5008_L19_id
PBBOODCQMBVZAJ-UHFFFAOYSA-N	PBBOODCQMBVZAJ	O=C(Nc1ccncc1)N1CCCC1CC1CCCCC1	O=C(Nc1ccncc1)N1CCCC1CC1CCCCC1	Z951554888	['Z951554888', '2-(cyclohexylmethyl)-N-(pyridin-4-yl)pyrrolidine-1-carboxamide', 'Z951554888', '2-(cyclohexylmethyl)-N-(pyridin-4-yl)pyrrolidine-1-carboxamide', None]	287.199762	3.667690000000003	both	enamdisc	pluskal_enamine_5008_L19_id
MTOVGVGQWYXLQZ-UHFFFAOYSA-N	MTOVGVGQWYXLQZ	COc1ccc(S(=O)(=O)N2CC(NC(=O)N3CCC(C)CC3)C2)cc1	COc1ccc(S(=O)(=O)N2CC(NC(=O)N3CCC(C)CC3)C2)cc1	Z1998350040	['Z1998350040', 'N-[1-(4-methoxybenzenesulfonyl)azetidin-3-yl]-4-methylpiperidine-1-carboxamide', 'Z1998350040', 'N-[1-(4-methoxybenzenesulfonyl)azetidin-3-yl]-4-methylpiperidine-1-carboxamide', None]	367.156577	0.9391800000000006	both	enamdisc	pluskal_enamine_5008_L19_id
XMNGSNQVJFQAAF-UHFFFAOYSA-N	XMNGSNQVJFQAAF	COc1ncc(NS(=O)(=O)c2cc3c(cc2)N(C)C(=O)C3)cc1	COc1ncc(NS(=O)(=O)c2cc3c(cc2)N(C)C(=O)C3)cc1	Z227847410	['Z227847410', 'N-(6-methoxypyridin-3-yl)-1-methyl-2-oxo-3H-indole-5-sulfonamide', 'N-(6-methoxypyridin-3-yl)-1-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide', 'Z227847410', 'N-(6-methoxypyridin-3-yl)-1-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide', None]	333.078327	0.0235499999999995	both	enamdisc	pluskal_enamine_5008_L19_id
VUFQEXGNRXTBGE-UHFFFAOYSA-N	VUFQEXGNRXTBGE	CC1CN(C(=O)NCCc2ccco2)CC(c2cscc2)O1	CC1CN(C(=O)NCCc2ccco2)CC(c2cscc2)O1	AKOS033323868	['AKOS033323868', 'Z1416592234', 'N-[2-(furan-2-yl)ethyl]-2-methyl-6-(thiophen-3-yl)morpholine-4-carboxamide', 'AKOS033323868', 'N-[2-(furan-2-yl)ethyl]-2-methyl-6-(thiophen-3-yl)morpholine-4-carboxamide', None]	320.119463	2.945780000000002	positive	enamdisc	pluskal_enamine_5008_L19_id
JVDOQVHFKVFGNN-UHFFFAOYSA-N	JVDOQVHFKVFGNN	CC1CCCCCN1C(=O)c1nc2c(C(N)=O)ncn2c(-c2ccco2)c1	CC1CCCCCN1C(=O)c1nc2c(C(N)=O)ncn2c(-c2ccco2)c1	4-(furan-2-yl)-2-(2-methylazepane-1-carbonyl)imidazo[1,5-a]pyrimidine-8-carboxamide	['4-(furan-2-yl)-2-(2-methylazepane-1-carbonyl)imidazo[1,5-a]pyrimidine-8-carboxamide']	367.16444	1.7892499999999998	positive	enamdisc	pluskal_enamine_5008_L20_id
IPXQOLIZFRPEAZ-UHFFFAOYSA-N	IPXQOLIZFRPEAZ	O=C(NOC1CCCCO1)C1CCCn2nccc12	O=C(NOC1CCCCO1)C1CCCn2nccc12	Z2399815777	['Z2399815777', 'N-(oxan-2-yloxy)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-4-carboxamide', 'Z2399815777', 'N-(oxan-2-yloxy)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-4-carboxamide', None]	265.142641	1.2801899999999995	positive	enamdisc	pluskal_enamine_5008_L20_id
SQTROTDDHMJWEM-UHFFFAOYSA-N	SQTROTDDHMJWEM	N#Cc1ccc(S(=O)(=O)N2CC(OC(F)F)C2)cc1	N#Cc1ccc(S(=O)(=O)N2CC(OC(F)F)C2)cc1	4-{[3-(difluoromethoxy)azetidin-1-yl]sulfonyl}benzonitrile	['4-{[3-(difluoromethoxy)azetidin-1-yl]sulfonyl}benzonitrile']	288.03802	1.00766	negative	enamdisc	pluskal_enamine_5008_L20_id
FXHZECUIIYLKIG-UHFFFAOYSA-N	FXHZECUIIYLKIG	COCCN1CCN(c2c3c(F)cccc3ncn2)CC1=O	COCCN1CCN(c2c3c(F)cccc3ncn2)CC1=O	Z1564091217	['Z1564091217', '4-(5-fluoroquinazolin-4-yl)-1-(2-methoxyethyl)piperazin-2-one', 'Z1564091217', '4-(5-fluoroquinazolin-4-yl)-1-(2-methoxyethyl)piperazin-2-one', None]	304.133554	0.2548700000000004	positive	enamdisc	pluskal_enamine_5008_L20_id
UIRDNYHIOLMHAJ-UHFFFAOYSA-N	UIRDNYHIOLMHAJ	CC(C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	CC(C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	AKOS025436494	['AKOS025436494', 'Z1218143683', '2-{4-[(4-methylpiperazin-1-yl)sulfonyl]piperazin-1-yl}propanoic acid', 'AKOS025436494', '2-{4-[(4-methylpiperazin-1-yl)sulfonyl]piperazin-1-yl}propanoic acid', None]	320.151826	-1.4306999999999956	both	enamdisc	pluskal_enamine_5008_L20_id
IUTOUCSDZDGPOA-UHFFFAOYSA-N	IUTOUCSDZDGPOA	CC(C)c1nc(C(C)(C)C)cc(N2CCCC3(C2)NC(=O)NC3=O)n1	CC(C)c1nc(C(C)(C)C)cc(N2CCCC3(C2)NC(=O)NC3=O)n1	Z1918749370	['Z1918749370', '7-[6-tert-butyl-2-(propan-2-yl)pyrimidin-4-yl]-1,3,7-triazaspiro[4.5]decane-2,4-dione', 'Z1918749370', '7-[6-tert-butyl-2-(propan-2-yl)pyrimidin-4-yl]-1,3,7-triazaspiro[4.5]decane-2,4-dione', None]	345.216475	1.58587	both	enamdisc	pluskal_enamine_5008_L20_id
DPIDJFLREZGZBM-UHFFFAOYSA-N	DPIDJFLREZGZBM	CC1(C)Cc2c(O1)c(S(=O)(=O)N1CC(OC(F)F)C1)ccc2	CC1(C)Cc2c(O1)c(S(=O)(=O)N1CC(OC(F)F)C1)ccc2	Z2001083075	['Z2001083075', '3-(difluoromethoxy)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]azetidine', 'Z2001083075', '3-(difluoromethoxy)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]azetidine', None]	333.084635	1.38707	positive	enamdisc	pluskal_enamine_5008_L20_id
IBVOVRZKDAWUSK-UHFFFAOYSA-N	IBVOVRZKDAWUSK	CC1(C)Oc2c(cc(NC(=O)C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)O1	CC1(C)Oc2c(cc(NC(=O)C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)O1	Z755295210	['Z755295210', 'N-(2,2-dimethyl-1,3-dioxaindan-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide', 'Z755295210', 'N-(2,2-dimethyl-1,3-dioxaindan-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide', None]	399.159434	0.9342599999999996	both	enamdisc	pluskal_enamine_5008_L20_id
PRSKVIDEOFQAET-UHFFFAOYSA-N	PRSKVIDEOFQAET	CC1(C)CC(NC(=O)NC2CCCOc3ccccc32)CC(C)(C)N1	CC1(C)CC(NC(=O)NC2CCCOc3ccccc32)CC(C)(C)N1	Z983985452	['Z983985452', '1-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea', 'Z983985452', '1-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea', None]	345.241627	2.991580000000001	both	enamdisc	pluskal_enamine_5008_L21_id
CUPKAJMMHWSSPI-UHFFFAOYSA-N	CUPKAJMMHWSSPI	CC(C)N(CC(N)=O)C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1	CC(C)N(CC(N)=O)C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1	AKOS033828208	['AKOS033828208', 'Z224961876', 'N-(2-amino-2-oxoethyl)-N-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide', '2-[N-(propan-2-yl)-1-{1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}formamido]acetamide', 'AKOS033828208', '2-[N-(propan-2-yl)-1-{1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}formamido]acetamide', None]	399.176976	2.1704800000000004	both	enamdisc	pluskal_enamine_5008_L21_id
MZDRRVCIUHMOAF-UHFFFAOYSA-N	MZDRRVCIUHMOAF	O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1	O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1	Z2140524554	['Z2140524554', 'N-[(1,1-dioxo-1lambda6-thian-3-yl)methyl]-1-phenyl-1H-pyrazole-5-carboxamide', 'Z2140524554', 'N-[(1,1-dioxo-1lambda6-thian-3-yl)methyl]-1-phenyl-1H-pyrazole-5-carboxamide', None]	333.114712	1.1821799999999996	both	enamdisc	pluskal_enamine_5008_L21_id
JWXCVUPTARICIZ-UHFFFAOYSA-N	JWXCVUPTARICIZ	Cn1ccc(-c2n[nH]c(C(=O)NC3CCCN(c4cc(F)ccc4)C3)c2)c1	Cn1ccc(-c2n[nH]c(C(=O)NC3CCCN(c4cc(F)ccc4)C3)c2)c1	AKOS033808741	['AKOS033808741', 'Z2229058434', 'N-[1-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-1H-pyrrol-3-yl)-1H-pyrazole-3-carboxamide', 'AKOS033808741', 'N-[1-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-1H-pyrrol-3-yl)-1H-pyrazole-3-carboxamide', None]	367.180839	2.137759999999999	both	enamdisc	pluskal_enamine_5008_L21_id
AWTCLRCTJNUZDW-UHFFFAOYSA-N	AWTCLRCTJNUZDW	NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1	NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1	AKOS026203383	['AKOS026203383', 'Z1623878467', '3-{[4-(carbamoylmethyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid', 'AKOS026203383', '3-{[4-(carbamoylmethyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid', None]	304.142307	1.108579999999999	both	enamdisc	pluskal_enamine_5008_L21_id
VPVKOXKEKUWOPB-UHFFFAOYSA-N	VPVKOXKEKUWOPB	O=C(Nc1cc2c(cc1)[nH]c(=O)[nH]2)c1c(Cl)cncc1	O=C(Nc1cc2c(cc1)[nH]c(=O)[nH]2)c1c(Cl)cncc1	AKOS015810408	['AKOS015810408', 'Z1295601882', '3-chloro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-4-carboxamide', '3-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyridine-4-carboxamide', 'AKOS015810408', '3-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyridine-4-carboxamide', None]	288.041403	2.1930499999999995	both	enamdisc	pluskal_enamine_5008_L21_id
IOSDFPGSRDDCGI-UHFFFAOYSA-N	IOSDFPGSRDDCGI	O=C(NOC1CCOCC1)C1CCCc2ccnn21	O=C(NOC1CCOCC1)C1CCCc2ccnn21	Z3300206953	['Z3300206953', 'N-(oxan-4-yloxy)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-7-carboxamide', 'Z3300206953', 'N-(oxan-4-yloxy)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-7-carboxamide', None]	265.142641	0.9325899999999993	positive	enamdisc	pluskal_enamine_5008_L21_id
ZMULNHNEFXMGKB-UHFFFAOYSA-N	ZMULNHNEFXMGKB	Cc1c(CNC(=O)NCC2Cc3ccccc32)n2ccccc2n1	Cc1c(CNC(=O)NCC2Cc3ccccc32)n2ccccc2n1	AKOS034105511	['AKOS034105511', 'Z2969005893', '1-(7-Bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]urea', '3-({bicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)urea', 'AKOS034105511', '3-({bicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)urea', None]	320.163711	2.34877	both	enamdisc	pluskal_enamine_5008_L21_id
KPYGOKJETQUCOP-UHFFFAOYSA-N	KPYGOKJETQUCOP	CC(C)c1c(C(=O)N2CCN(C(=O)C3CCCO3)CC2)occ1	CC(C)c1c(C(=O)N2CCN(C(=O)C3CCCO3)CC2)occ1	Z2032298131	['Z2032298131', '1-(oxolane-2-carbonyl)-4-[3-(propan-2-yl)furan-2-carbonyl]piperazine', 'Z2032298131', '1-(oxolane-2-carbonyl)-4-[3-(propan-2-yl)furan-2-carbonyl]piperazine', None]	320.173607	1.75698	positive	enamdisc	pluskal_enamine_5008_L22_id
RDCMDXTUUPZOCM-UHFFFAOYSA-N	RDCMDXTUUPZOCM	CN(Cc1ccc(Cl)cc1)C(=O)CCc1nc(-c2ncn[nH]2)no1	CN(Cc1ccc(Cl)cc1)C(=O)CCc1nc(-c2ncn[nH]2)no1	Z968912532	['Z968912532', 'N-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propanamide', 'Z968912532', 'N-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propanamide', None]	346.094501	1.6098599999999996	both	enamdisc	pluskal_enamine_5008_L22_id
LLCUVWXAVKAYQH-UHFFFAOYSA-N	LLCUVWXAVKAYQH	Cc1cc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)ccc1	Cc1cc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)ccc1	Z1496188691	['Z1496188691', '1-({2-[(3-methylphenyl)formamido]acetamido}methyl)cyclobutane-1-carboxylic acid', 'Z1496188691', '1-({2-[(3-methylphenyl)formamido]acetamido}methyl)cyclobutane-1-carboxylic acid', None]	304.142307	0.9864999999999992	both	enamdisc	pluskal_enamine_5008_L22_id
ROSRCKOSSSFCKO-UHFFFAOYSA-N	ROSRCKOSSSFCKO	CNC(=O)NCC(=O)N1CCC(c2cnc[nH]2)CC1	CNC(=O)NCC(=O)N1CCC(c2cnc[nH]2)CC1	Z1536962176	['Z1536962176', '1-{2-[4-(1H-imidazol-4-yl)piperidin-1-yl]-2-oxoethyl}-3-methylurea', 'Z1536962176', '1-{2-[4-(1H-imidazol-4-yl)piperidin-1-yl]-2-oxoethyl}-3-methylurea', None]	265.153875	-0.0100099999999996	both	enamdisc	pluskal_enamine_5008_L22_id
UKDGETXXGDCPRU-UHFFFAOYSA-N	UKDGETXXGDCPRU	Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)Cc2c(C)n(C)nc2C)c1C	Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)Cc2c(C)n(C)nc2C)c1C	Z1848639991	['Z1848639991', 'N-[1-(4-chlorophenyl)-3,4-dimethyl-1H-pyrazol-5-yl]-2-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide', 'Z1848639991', 'N-[1-(4-chlorophenyl)-3,4-dimethyl-1H-pyrazol-5-yl]-2-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide', None]	399.182588	3.4660100000000016	both	enamdisc	pluskal_enamine_5008_L22_id
WBGFHSUPPBAGRX-UHFFFAOYSA-N	WBGFHSUPPBAGRX	O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1	O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1	2-benzyl-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide	['2-benzyl-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide', '72357-88-1', '2-benzyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one', '2-Benzyl-2h-benzo[e][1,2,4]thiadiazin-3(4h)-one 1,1-dioxide', 'HMS1645I11', 'AKOS005744934', 'AKOS022061508', 'CCG-198787', 'VS-01628', 'CS-0352258', 'Z1346688760', '2-benzyl-3,4-dihydro-2H-1??,2,4-benzothiadiazine-1,1,3-trione', '2-benzyl-3,4-dihydro-2H-1|E?,2,4-benzothiadiazine-1,1,3-trione', '2-benzyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-1,1,3-trione', '2-benzyl-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide', '2-benzyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-1,1,3-trione', None]	288.056863	1.87967	negative	enamdisc	pluskal_enamine_5008_L22_id
VPALKXFIFRHKKC-UHFFFAOYSA-N	VPALKXFIFRHKKC	NC(=O)C1CCCN(C(=O)CCn2ccc3c2ccc(Cl)c3)C1	NC(=O)C1CCCN(C(=O)CCn2ccc3c2ccc(Cl)c3)C1	Z1526767392	['Z1526767392', '1-[3-(5-chloro-1H-indol-1-yl)propanoyl]piperidine-3-carboxamide', 'Z1526767392', '1-[3-(5-chloro-1H-indol-1-yl)propanoyl]piperidine-3-carboxamide', None]	333.124405	1.98028	both	enamdisc	pluskal_enamine_5008_L22_id
CAUDOLJTJBGUIP-UHFFFAOYSA-N	CAUDOLJTJBGUIP	CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cc(F)ccc4)C3)cn12	CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cc(F)ccc4)C3)cn12	Z2017702966	['Z2017702966', '1-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-[(1r,3r)-3-(3-fluorophenyl)cyclobutyl]urea', 'Z2017702966', '1-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-[(1r,3r)-3-(3-fluorophenyl)cyclobutyl]urea', None]	367.180839	3.355260000000002	both	enamdisc	pluskal_enamine_5008_L22_id
ABSRQHVMZISTGC-UHFFFAOYSA-N	ABSRQHVMZISTGC	O=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1CCC(N2CCCC2=O)CC1	O=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1CCC(N2CCCC2=O)CC1	Z4156167511	['Z4156167511', 'N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide', 'Z4156167511', 'N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide', None]	399.18821	2.5061800000000005	both	enamdisc	pluskal_enamine_5008_M3_id
YEBJRPYVHVYGSO-UHFFFAOYSA-N	YEBJRPYVHVYGSO	O=C1CCC(NC(=O)Nc2c(-c3nccs3)[nH]nc2)C2(CCC2)N1	O=C1CCC(NC(=O)Nc2c(-c3nccs3)[nH]nc2)C2(CCC2)N1	Z2017865651	['Z2017865651', '3-{6-oxo-5-azaspiro[3.5]nonan-9-yl}-1-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea', 'Z2017865651', '3-{6-oxo-5-azaspiro[3.5]nonan-9-yl}-1-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea', None]	346.121195	1.09537	both	enamdisc	pluskal_enamine_5008_M3_id
ODVHPYZAQNPFGD-UHFFFAOYSA-N	ODVHPYZAQNPFGD	CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1	CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1	Z2224503494	['Z2224503494', 'N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyridin-2-yl]-2-methylpropanamide', 'Z2224503494', 'N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyridin-2-yl]-2-methylpropanamide', None]	367.189592	2.30987	positive	enamdisc	pluskal_enamine_5008_M3_id
ZIPNCQQEGXWACE-UHFFFAOYSA-N	ZIPNCQQEGXWACE	CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1	CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1	1-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid	['1-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid']	288.069926	2.8185900000000013	both	enamdisc	pluskal_enamine_5008_M3_id
RSXSMQSIVFKFOS-MNOVXSKESA-N	RSXSMQSIVFKFOS	Fc1cnc(NCC2CCC(c3nc(C4CC4)n[nH]3)O2)nc1	Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1	N-{[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-5-fluoropyrimidin-2-amine	['N-{[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-5-fluoropyrimidin-2-amine']	304.144787	1.4533699999999998	both	enamdisc	pluskal_enamine_5008_M3_id
XPIWWLOJTXMWMQ-UHFFFAOYSA-N	XPIWWLOJTXMWMQ	CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1	CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1	AKOS034130293	['AKOS034130293', 'Z3027211382', 'N-methyl-4-(3-methyl-2-propan-2-ylbutyl)sulfonylmorpholine-2-carboxamide', 'N-methyl-4-[3-methyl-2-(propan-2-yl)butanesulfonyl]morpholine-2-carboxamide', 'AKOS034130293', 'N-methyl-4-[3-methyl-2-(propan-2-yl)butanesulfonyl]morpholine-2-carboxamide', None]	320.176978	0.6912000000000007	positive	enamdisc	pluskal_enamine_5008_M3_id
TVVVCOCDKXAESU-UHFFFAOYSA-N	TVVVCOCDKXAESU	O=C(Cc1coc2c1ccc(F)c2)N1CCOC2(CCCOC2)C1	O=C(Cc1coc2c1ccc(F)c2)N1CCOC2(CCCOC2)C1	Z2085869335	['Z2085869335', '1-{1,8-dioxa-4-azaspiro[5.5]undecan-4-yl}-2-(6-fluoro-1-benzofuran-3-yl)ethan-1-one', 'Z2085869335', '1-{1,8-dioxa-4-azaspiro[5.5]undecan-4-yl}-2-(6-fluoro-1-benzofuran-3-yl)ethan-1-one', None]	333.137636	2.03927	positive	enamdisc	pluskal_enamine_5008_M3_id
WTLLZAPHPGLZSF-UHFFFAOYSA-N	WTLLZAPHPGLZSF	CCC(NC(=O)c1cc(=O)[nH]n1C)C1CCCCC1	CCC(NC(=O)c1cc(=O)[nH]n1C)C1CCCCC1	Z3276594318	['Z3276594318', 'N-(1-cyclohexylpropyl)-3-hydroxy-1-methyl-1H-pyrazole-5-carboxamide', 'Z3276594318', 'N-(1-cyclohexylpropyl)-3-hydroxy-1-methyl-1H-pyrazole-5-carboxamide', None]	265.179027	2.6472800000000003	positive	enamdisc	pluskal_enamine_5008_M3_id
PTMJOMOFQCZJEN-GUYCJALGSA-N	PTMJOMOFQCZJEN	Cc1ccc(CN(C(=O)C2OCCOC2C)c2ccc(F)cc2)o1	Cc1ccc(CN(C(=O)[C@H]2OCCO[C@H]2C)c2ccc(F)cc2)o1	CHEMBL4909685	['CHEMBL4909685', 'AKOS034821845', 'Z2953608054', '(2S,3S)-N-(4-fluorophenyl)-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1,4-dioxane-2-carboxamide', 'rac-(2R,3R)-N-(4-fluorophenyl)-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1,4-dioxane-2-carboxamide', 'CHEMBL4909685', 'rac-(2R,3R)-N-(4-fluorophenyl)-3-methyl-N-[(5-methylfuran-2-yl)methyl]-1,4-dioxane-2-carboxamide', None]	333.137636	2.5741900000000006	positive	enamdisc	pluskal_enamine_5008_M4_id
PEODSPJEZXKEET-UHFFFAOYSA-N	PEODSPJEZXKEET	Cc1cc(C2CCCN2C(=O)NCCC(C)C)no1	Cc1cc(C2CCCN2C(=O)NCCC(C)C)no1	2-(5-METHYL-1,2-OXAZOL-3-YL)-N-(3-METHYLBUTYL)PYRROLIDINE-1-CARBOXAMIDE	"['2-(5-METHYL-1,2-OXAZOL-3-YL)-N-(3-METHYLBUTYL)PYRROLIDINE-1-CARBOXAMIDE'
 'HMS3530N01' 'AKOS021890578' 'Z446154138']"	265.179027	2.7662000000000013	positive	enamdisc	pluskal_enamine_5008_M4_id
ZNDUJDMMVVTVEN-UHFFFAOYSA-N	ZNDUJDMMVVTVEN	CC(NC(=O)c1ccc(N2CCNC2=O)cc1)C(=O)N(C)C	CC(NC(=O)c1ccc(N2CCNC2=O)cc1)C(=O)N(C)C	N,N-dimethyl-2-{[4-(2-oxoimidazolidin-1-yl)phenyl]formamido}propanamide	['N,N-dimethyl-2-{[4-(2-oxoimidazolidin-1-yl)phenyl]formamido}propanamide']	304.153541	-0.0126199999999987	positive	enamdisc	pluskal_enamine_5008_M4_id
QMDIHNOBEHMQBW-UHFFFAOYSA-N	QMDIHNOBEHMQBW	CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3c2cc(OC)cc3)CC1	CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3c2cc(OC)cc3)CC1	AKOS033111253	['AKOS033111253', '1-[4-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethan-1-one', 'AKOS033111253', '1-[4-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethan-1-one', None]	367.200825	1.7363499999999994	both	enamdisc	pluskal_enamine_5008_M4_id
HNKHNWPLRRRSMU-UHFFFAOYSA-N	HNKHNWPLRRRSMU	CCc1nc(C)cc(N2CCC3(NC(=O)CN4CCCCCC4=O)CCCC23)n1	CCc1nc(C)cc(N2CCC3(NC(=O)CN4CCCCCC4=O)CCCC23)n1	N-[1-(2-ethyl-6-methylpyrimidin-4-yl)-octahydrocyclopenta[b]pyrrol-3a-yl]-2-(2-oxoazepan-1-yl)acetamide	['N-[1-(2-ethyl-6-methylpyrimidin-4-yl)-octahydrocyclopenta[b]pyrrol-3a-yl]-2-(2-oxoazepan-1-yl)acetamide']	399.263425	1.8775899999999992	both	enamdisc	pluskal_enamine_5008_M4_id
IVDYPSNQOWCMPY-UHFFFAOYSA-N	IVDYPSNQOWCMPY	CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O	CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O	Z2891269550	['Z2891269550', '7-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-octahydroimidazo[1,5-a]pyrazine-1,3-dione', 'Z2891269550', '7-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-octahydroimidazo[1,5-a]pyrazine-1,3-dione', None]	320.184841	1.3309799999999996	positive	enamdisc	pluskal_enamine_5008_M4_id
MRZPHIIJGLBERU-UHFFFAOYSA-N	MRZPHIIJGLBERU	O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1	O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1	AKOS015778966	['AKOS015778966', '2-[4-(1H-indole-2-carbonyl)morpholin-2-yl]acetic acid', 'AKOS015778966', '2-[4-(1H-indole-2-carbonyl)morpholin-2-yl]acetic acid', None]	288.111007	1.0004700000000002	both	enamdisc	pluskal_enamine_5008_M4_id
FVIYNEQPQRWIGM-UHFFFAOYSA-N	FVIYNEQPQRWIGM	COC(=O)c1cccn2cc(CSc3nnnn3C(C)(C)C)nc12	COC(=O)c1cccn2cc(CSc3nnnn3C(C)(C)C)nc12	AKOS008513133	['AKOS008513133', 'Z292998064', 'methyl 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]imidazo[1,2-a]pyridine-8-carboxylate', 'methyl 2-{[(1-tert-butyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}imidazo[1,2-a]pyridine-8-carboxylate', 'AKOS008513133', 'methyl 2-{[(1-tert-butyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}imidazo[1,2-a]pyridine-8-carboxylate', None]	346.121195	1.7230599999999996	positive	enamdisc	pluskal_enamine_5008_M4_id
IOLIMHQJVQORRH-UHFFFAOYSA-N	IOLIMHQJVQORRH	CC(C)C(=O)Nc1nccc(C(=O)Nc2c(N3CCCCC3)nccc2)c1	CC(C)C(=O)Nc1nccc(C(=O)Nc2c(N3CCCCC3)nccc2)c1	Z2218842472	['Z2218842472', '2-(2-methylpropanamido)-N-[2-(piperidin-1-yl)pyridin-3-yl]pyridine-4-carboxamide', 'Z2218842472', '2-(2-methylpropanamido)-N-[2-(piperidin-1-yl)pyridin-3-yl]pyridine-4-carboxamide', None]	367.200825	2.11716	positive	enamdisc	pluskal_enamine_5008_M5_id
FDWDVSAGAWITQB-UHFFFAOYSA-N	FDWDVSAGAWITQB	COC(CNC(=O)c1cnc(-c2ccccc2)nc1)c1ccccc1	COC(CNC(=O)c1cnc(-c2ccccc2)nc1)c1ccccc1	N-(2-methoxy-2-phenylethyl)-2-phenylpyrimidine-5-carboxamide	['N-(2-methoxy-2-phenylethyl)-2-phenylpyrimidine-5-carboxamide']	333.147727	2.7716600000000016	both	enamdisc	pluskal_enamine_5008_M5_id
YKLLWKODVZZHNY-OIBJUYFYSA-N	YKLLWKODVZZHNY	Cc1noc(C)c1CNC(=O)c1n[nH]c2c1CC(C)OC2C	Cc1noc(C)c1CNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C	rac-(5R,7S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide	['rac-(5R,7S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide']	304.15354	1.6384799999999995	both	enamdisc	pluskal_enamine_5008_M5_id
YWUOHDFMDWXCPR-UHFFFAOYSA-N	YWUOHDFMDWXCPR	C=CCN(CC=C)S(=O)(=O)N1CCC(C(=O)O)CC1	C=CCN(CC=C)S(=O)(=O)N1CCC(C(=O)O)CC1	Z599601752	['Z599601752', '1-[bis(prop-2-enyl)sulfamoyl]piperidine-4-carboxylic acid', '1-[bis(prop-2-en-1-yl)sulfamoyl]piperidine-4-carboxylic acid', 'Z599601752', '1-[bis(prop-2-en-1-yl)sulfamoyl]piperidine-4-carboxylic acid', None]	288.114378	0.7017999999999998	negative	enamdisc	pluskal_enamine_5008_M5_id
UDUAJSIHHBEKLH-UHFFFAOYSA-N	UDUAJSIHHBEKLH	Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1	Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1	AKOS034088320	['AKOS034088320', 'Z2950015688', '5-(3,3-Dimethylmorpholine-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one', '5-(3,3-dimethylmorpholine-4-carbonyl)-1-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one', 'AKOS034088320', '5-(3,3-dimethylmorpholine-4-carbonyl)-1-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one', None]	320.184841	0.4198900000000005	positive	enamdisc	pluskal_enamine_5008_M5_id
CHRFWHUIHAJWPC-UHFFFAOYSA-N	CHRFWHUIHAJWPC	CC(C)c1cc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)ccc1	CC(C)c1cc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)ccc1	Z1507027048	['Z1507027048', '3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-N-[3-(propan-2-yl)benzenesulfonyl]propanamide', 'Z1507027048', '3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-N-[3-(propan-2-yl)benzenesulfonyl]propanamide', None]	400.145678	2.608060000000001	both	enamdisc	pluskal_enamine_5008_M5_id
HXNDFBHVLMGSRJ-UHFFFAOYSA-N	HXNDFBHVLMGSRJ	O=C(CC1CCCC1)N1CCC(N2CCNCC2)C1	O=C(CC1CCCC1)N1CCC(N2CCNCC2)C1	Z2040445569	['Z2040445569', '2-cyclopentyl-1-[3-(piperazin-1-yl)pyrrolidin-1-yl]ethan-1-one', 'Z2040445569', '2-cyclopentyl-1-[3-(piperazin-1-yl)pyrrolidin-1-yl]ethan-1-one', None]	265.215412	1.0728	positive	enamdisc	pluskal_enamine_5008_M5_id
ZUAVMOOQBPVZAB-UHFFFAOYSA-N	ZUAVMOOQBPVZAB	CNC(=O)c1cc2c(ccc(NC(=O)Cc3c[nH]c4ccccc34)c2)[nH]1	CNC(=O)c1cc2c(ccc(NC(=O)Cc3c[nH]c4ccccc34)c2)[nH]1	SCHEMBL25802339	['SCHEMBL25802339', 'Z1944141999', '5-[2-(1H-indol-3-yl)acetamido]-N-methyl-1H-indole-2-carboxamide', 'SCHEMBL25802339', '5-[2-(1H-indol-3-yl)acetamido]-N-methyl-1H-indole-2-carboxamide', None]	346.142976	1.84313	both	enamdisc	pluskal_enamine_5008_M5_id
CKVKLQRCJQIRHN-UHFFFAOYSA-N	CKVKLQRCJQIRHN	CN(CC1CC1)C(=O)c1nc2c(cc1)c(=O)[nH]c(=O)n2C	CN(CC1CC1)C(=O)c1nc2c(cc1)c(=O)[nH]c(=O)n2C	Z737618344	['Z737618344', 'N-(cyclopropylmethyl)-N,1-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxamide', 'Z737618344', 'N-(cyclopropylmethyl)-N,1-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxamide', None]	288.12224	1.42045	positive	enamdisc	pluskal_enamine_5008_M6_id
FHEFWQHBLPNTDB-UHFFFAOYSA-N	FHEFWQHBLPNTDB	COc1cc(=O)[nH]cc1C(=O)N1CCCC1C1CCCCC1	COc1cc(=O)[nH]cc1C(=O)N1CCCC1C1CCCCC1	AKOS034088029	['AKOS034088029', 'Z2949240013', '5-(2-cyclohexylpyrrolidine-1-carbonyl)-4-methoxy-1,2-dihydropyridin-2-one', 'AKOS034088029', '5-(2-cyclohexylpyrrolidine-1-carbonyl)-4-methoxy-1,2-dihydropyridin-2-one', None]	304.178693	2.951170000000001	positive	enamdisc	pluskal_enamine_5008_M6_id
ZOSAIUPZESGPSN-UHFFFAOYSA-N	ZOSAIUPZESGPSN	CC(c1c(F)ccc(F)c1)N(C)C(=O)c1cnc(C2(C)OCCO2)s1	CC(c1c(F)ccc(F)c1)N(C)C(=O)c1cnc(C2(C)OCCO2)s1	Z2698781456	['Z2698781456', 'N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carboxamide', 'Z2698781456', 'N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carboxamide', None]	368.10062	3.309870000000002	positive	enamdisc	pluskal_enamine_5008_M6_id
LZRXPTAIOFGYSA-UHFFFAOYSA-N	LZRXPTAIOFGYSA	CCc1c(C(=O)NCC(C)CC(=O)O)cnn1-c1ccc(F)cc1	CCc1c(C(=O)NCC(C)CC(=O)O)cnn1-c1ccc(F)cc1	AKOS026185356	['AKOS026185356', 'Z1609745913', '4-{[5-ethyl-1-(4-fluorophenyl)-1H-pyrazol-4-yl]formamido}-3-methylbutanoic acid', 'AKOS026185356', '4-{[5-ethyl-1-(4-fluorophenyl)-1H-pyrazol-4-yl]formamido}-3-methylbutanoic acid', None]	333.14887	2.11497	both	enamdisc	pluskal_enamine_5008_M6_id
ACLJBTIOMHMPDW-UHFFFAOYSA-N	ACLJBTIOMHMPDW	NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c([nH]2)scc3)CC1	NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c([nH]2)scc3)CC1	1-(1-{6H-thieno[2,3-b]pyrrole-5-carbonyl}piperidin-4-yl)pyrrolidine-2-carboxamide	['1-(1-{6H-thieno[2,3-b]pyrrole-5-carbonyl}piperidin-4-yl)pyrrolidine-2-carboxamide']	346.146347	1.3005699999999998	both	enamdisc	pluskal_enamine_5008_M6_id
XFEGFYQSEPSKAS-UHFFFAOYSA-N	XFEGFYQSEPSKAS	COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1	COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1	2-[4-(5-methoxypyridin-3-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one	['2-[4-(5-methoxypyridin-3-yl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one']	320.184841	-0.7720199999999973	positive	enamdisc	pluskal_enamine_5008_M6_id
QUTAGLVNDQDNHH-UHFFFAOYSA-N	QUTAGLVNDQDNHH	COc1ccc(-c2nc(Cc3ccccc3)no2)cc1	COc1ccc(-c2nc(Cc3ccccc3)no2)cc1	3-benzyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole	"['3-benzyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole' 'AKOS005388074'
 'Z1169943702']"	266.105528	2.38415	positive	enamdisc	pluskal_enamine_5008_M6_id
HKTSJWSBLNDOIY-UHFFFAOYSA-N	HKTSJWSBLNDOIY	O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1	O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1	Z2090537081	['Z2090537081', 'N-benzyl-N-(2-hydroxy-2-phenylethyl)-3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamide', 'Z2090537081', 'N-benzyl-N-(2-hydroxy-2-phenylethyl)-3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamide', None]	400.189926	3.060350000000001	both	enamdisc	pluskal_enamine_5008_M6_id
ABKCKTZJSCRJQJ-UHFFFAOYSA-N	ABKCKTZJSCRJQJ	O=C(O)COc1cccc(C(=O)N2CCCC3(CCOCC3)C2)c1	O=C(O)COc1cccc(C(=O)N2CCCC3(CCOCC3)C2)c1	AKOS026157636	['AKOS026157636', 'Z1603755299', '2-(3-{9-oxa-2-azaspiro[5.5]undecane-2-carbonyl}phenoxy)acetic acid', 'AKOS026157636', '2-(3-{9-oxa-2-azaspiro[5.5]undecane-2-carbonyl}phenoxy)acetic acid', None]	333.157623	1.6656799999999998	both	enamdisc	pluskal_enamine_5008_M7_id
HRNMLDAHSMUEJH-UHFFFAOYSA-N	HRNMLDAHSMUEJH	COc1cc(C(=O)NCC2CNCCO2)c(O)cc1	COc1cc(C(=O)NCC2CNCCO2)c(O)cc1	AKOS010903428	['AKOS010903428', '2-hydroxy-5-methoxy-N-[(morpholin-2-yl)methyl]benzamide', 'AKOS010903428', '2-hydroxy-5-methoxy-N-[(morpholin-2-yl)methyl]benzamide', None]	266.126657	-0.8605299999999989	both	enamdisc	pluskal_enamine_5008_M7_id
ZYCHNHGDFDDOGO-UHFFFAOYSA-N	ZYCHNHGDFDDOGO	COc1cccc(C(O)C(=O)N2CCn3cnnc3C2)c1	COc1cccc(C(O)C(=O)N2CCn3cnnc3C2)c1	Z1549754327	['Z1549754327', '2-hydroxy-2-(3-methoxyphenyl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}ethan-1-one', 'Z1549754327', '2-hydroxy-2-(3-methoxyphenyl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}ethan-1-one', None]	288.12224	-0.2093300000000006	positive	enamdisc	pluskal_enamine_5008_M7_id
WRJXZEWFOFQNCK-UHFFFAOYSA-N	WRJXZEWFOFQNCK	O=C(NS(=O)(=O)c1nccnc1)C1CCC(F)(F)CC1	O=C(NS(=O)(=O)c1nccnc1)C1CCC(F)(F)CC1	Z1529248336	['Z1529248336', '4,4-difluoro-N-pyrazin-2-ylsulfonylcyclohexane-1-carboxamide', '4,4-difluoro-N-(pyrazine-2-sulfonyl)cyclohexane-1-carboxamide', 'Z1529248336', '4,4-difluoro-N-(pyrazine-2-sulfonyl)cyclohexane-1-carboxamide', None]	305.064569	0.99899	negative	enamdisc	pluskal_enamine_5008_M7_id
PEVKDMVOBRIQEE-UHFFFAOYSA-N	PEVKDMVOBRIQEE	Cc1c(Cl)c(CN2CCC(NC(=O)c3ccccc3)CC2)nn1C	Cc1c(Cl)c(CN2CCC(NC(=O)c3ccccc3)CC2)nn1C	AKOS033878160	['AKOS033878160', 'Z2371789162', 'N-[1-[(4-chloro-1,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]benzamide', 'N-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}benzamide', 'AKOS033878160', 'N-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}benzamide', None]	346.156039	2.612190000000001	positive	enamdisc	pluskal_enamine_5008_M7_id
KLGVCWSQWDUOMJ-UHFFFAOYSA-N	KLGVCWSQWDUOMJ	Cc1cc2c(CC(C)(C)CC2NC(=O)NC2CCC(O)CC2)o1	Cc1cc2c(CC(C)(C)CC2NC(=O)NC2CCC(O)CC2)o1	AKOS008651427	['AKOS008651427', 'Z1505767246', '1-(4-hydroxycyclohexyl)-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea', '1-[(1r,4r)-4-hydroxycyclohexyl]-3-(2,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea', 'AKOS008651427', '1-[(1r,4r)-4-hydroxycyclohexyl]-3-(2,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea', None]	320.209993	3.040090000000001	both	enamdisc	pluskal_enamine_5008_M7_id
FNHDDZNUCASGLM-UHFFFAOYSA-N	FNHDDZNUCASGLM	O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1	O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1	AKOS008728366	['AKOS008728366', 'Z605409652', 'N-[(1H-1,3-benzodiazol-2-yl)methyl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide', 'AKOS008728366', 'N-[(1H-1,3-benzodiazol-2-yl)methyl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide', None]	368.104003	2.02186	both	enamdisc	pluskal_enamine_5008_M7_id
GVJRPWWCPMQBMZ-UHFFFAOYSA-N	GVJRPWWCPMQBMZ	O=C(Nc1ccccc1)N1CCC(Nc2nc(-c3cnccc3)nc3c2CCC3)C1	O=C(Nc1ccccc1)N1CCC(Nc2nc(-c3cnccc3)nc3c2CCC3)C1	Z2010859635	['Z2010859635', 'N-phenyl-3-{[2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]amino}pyrrolidine-1-carboxamide', 'Z2010859635', 'N-phenyl-3-{[2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]amino}pyrrolidine-1-carboxamide', None]	400.201159	2.4949400000000006	both	enamdisc	pluskal_enamine_5008_M7_id
GQPLYYBEIHXEAS-UHFFFAOYSA-N	GQPLYYBEIHXEAS	CC(C)c1nn(-c2ncccn2)c(NC(=O)N2CCOC3(CCOCC3)CC2)c1	CC(C)c1nn(-c2ncccn2)c(NC(=O)N2CCOC3(CCOCC3)CC2)c1	Z1831094275	['Z1831094275', 'N-[3-(propan-2-yl)-1-(pyrimidin-2-yl)-1H-pyrazol-5-yl]-3,7-dioxa-10-azaspiro[5.6]dodecane-10-carboxamide', 'Z1831094275', 'N-[3-(propan-2-yl)-1-(pyrimidin-2-yl)-1H-pyrazol-5-yl]-3,7-dioxa-10-azaspiro[5.6]dodecane-10-carboxamide', None]	400.222289	1.96377	positive	enamdisc	pluskal_enamine_5008_M8_id
ILOUMWQPAYAOHG-UHFFFAOYSA-N	ILOUMWQPAYAOHG	CN(C)c1n[nH]c(CNS(=O)(=O)c2c(Cl)ccs2)n1	CN(C)c1n[nH]c(CNS(=O)(=O)c2c(Cl)ccs2)n1	Z3009202400	['Z3009202400', '3-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]thiophene-2-sulfonamide', '3-chloro-N-{[5-(dimethylamino)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-sulfonamide', 'Z3009202400', '3-chloro-N-{[5-(dimethylamino)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-sulfonamide', None]	321.012094	0.5207700000000003	both	enamdisc	pluskal_enamine_5008_M8_id
DZYNJXSJKQYRRD-UHFFFAOYSA-N	DZYNJXSJKQYRRD	O=C(Nc1cccc(-c2n[nH]nn2)c1)c1cc2ccccc2o1	O=C(Nc1cccc(-c2n[nH]nn2)c1)c1cc2ccccc2o1	Z28082894	['Z28082894', 'N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1-benzofuran-2-carboxamide', 'Z28082894', 'N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1-benzofuran-2-carboxamide', None]	305.091275	1.6214399999999998	both	enamdisc	pluskal_enamine_5008_M8_id
LGGGPJJDYAHOKL-UHFFFAOYSA-N	LGGGPJJDYAHOKL	Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O	Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O	AKOS025624427	['AKOS025624427', 'Z1455186284', '1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid', 'AKOS025624427', '1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid', None]	267.085521	0.50787	both	enamdisc	pluskal_enamine_5008_M8_id
BSVYIANHFPDDFB-UHFFFAOYSA-N	BSVYIANHFPDDFB	CCS(=O)(=O)N1CCN(C(=O)NC2CCOC(C)(C)C2)CC1	CCS(=O)(=O)N1CCN(C(=O)NC2CCOC(C)(C)C2)CC1	Z1513218020	['Z1513218020', 'N-(2,2-dimethyloxan-4-yl)-4-(ethanesulfonyl)piperazine-1-carboxamide', 'Z1513218020', 'N-(2,2-dimethyloxan-4-yl)-4-(ethanesulfonyl)piperazine-1-carboxamide', None]	333.172227	0.6209000000000007	both	enamdisc	pluskal_enamine_5008_M8_id
PWWQHRLBHAGIFN-UHFFFAOYSA-N	PWWQHRLBHAGIFN	Cc1nn(CC(F)(F)F)cc1C(=O)N1CCCC(CS(N)(=O)=O)C1	Cc1nn(CC(F)(F)F)cc1C(=O)N1CCCC(CS(N)(=O)=O)C1	Z1432023118	['Z1432023118', '{1-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}methanesulfonamide', 'Z1432023118', '{1-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}methanesulfonamide', None]	368.112996	0.7851000000000002	both	enamdisc	pluskal_enamine_5008_M8_id
DPNZTGZFSUYHHU-UHFFFAOYSA-N	DPNZTGZFSUYHHU	Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1	Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1	Z1084456680	['Z1084456680', 'N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]morpholine-4-sulfonamide', 'Z1084456680', 'N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]morpholine-4-sulfonamide', None]	288.125611	-0.1532999999999984	positive	enamdisc	pluskal_enamine_5008_M8_id
DBYZWADGHCJCNY-UHFFFAOYSA-N	DBYZWADGHCJCNY	CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2	CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2	AKOS034727080	['AKOS034727080', 'Z954494154', '1-ethyl-N-[(4-methylmorpholin-2-yl)methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide', '1-ethyl-N-[(4-methylmorpholin-2-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide', 'AKOS034727080', '1-ethyl-N-[(4-methylmorpholin-2-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide', None]	346.164105	1.0867499999999997	both	enamdisc	pluskal_enamine_5008_M8_id
FYUPRLGYQYCSBY-UHFFFAOYSA-N	FYUPRLGYQYCSBY	Cc1c(C(=O)N2CCNCC2c2cnccc2)sc(-c2cn(C)nc2)n1	Cc1c(C(=O)N2CCNCC2c2cnccc2)sc(-c2cn(C)nc2)n1	1-[4-methyl-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carbonyl]-2-(pyridin-3-yl)piperazine	['1-[4-methyl-2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carbonyl]-2-(pyridin-3-yl)piperazine']	368.14193	1.4895699999999996	positive	enamdisc	pluskal_enamine_5008_M9_id
WYBSHPWMKXAPJH-CQSZACIVSA-N	WYBSHPWMKXAPJH	Cc1cc(C(=O)N2CCOC(c3ccc(Cl)cc3)C2)n[nH]1	Cc1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)n[nH]1	Z2232524139	['Z2232524139', '[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone', '(2S)-2-(4-chlorophenyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)morpholine', 'Z2232524139', '(2S)-2-(4-chlorophenyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)morpholine', None]	305.093104	2.4210899999999995	both	enamdisc	pluskal_enamine_5008_M9_id
XLPDXRMBXMSVMH-OZRKRLJNSA-N	XLPDXRMBXMSVMH	CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1CC(C)OC2C	CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C	rac-(5R,7S)-1,5,7-trimethyl-N-[2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)ethyl]-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide	['rac-(5R,7S)-1,5,7-trimethyl-N-[2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)ethyl]-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide']	333.18009	0.5199700000000003	both	enamdisc	pluskal_enamine_5008_M9_id
PIWFBVUFNGMVLN-YGPZHTELSA-N	PIWFBVUFNGMVLN	Cc1cnc(C(C)NC(=O)C2CCCC(=O)N2)s1	Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1	Z1997056383	['Z1997056383', '(2R)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperidine-2-carboxamide', 'Z1997056383', '(2R)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperidine-2-carboxamide', None]	267.104148	1.188	both	enamdisc	pluskal_enamine_5008_M9_id
OQEHNONODDYCKD-UHFFFAOYSA-N	OQEHNONODDYCKD	O=C(Cn1cnc2c(ccc(Cl)c2)c1=O)NCC1CCCO1	O=C(Cn1cnc2c(ccc(Cl)c2)c1=O)NCC1CCCO1	AKOS001203588	['AKOS001203588', 'Z166573652', '2-(7-chloro-4-oxoquinazolin-3-yl)-N-(oxolan-2-ylmethyl)acetamide', '2-(7-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(oxolan-2-yl)methyl]acetamide', 'AKOS001203588', '2-(7-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(oxolan-2-yl)methyl]acetamide', None]	321.088019	1.81657	both	enamdisc	pluskal_enamine_5008_M9_id
BFECHCRAHJXGLH-UHFFFAOYSA-N	BFECHCRAHJXGLH	Cc1ccc(CC(NC(=O)c2n[nH]c3c2CCC3)c2ccccn2)cc1	Cc1ccc(CC(NC(=O)c2n[nH]c3c2CCC3)c2ccccn2)cc1	Z1212514812	['Z1212514812', 'N-[2-(4-methylphenyl)-1-(pyridin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', 'Z1212514812', 'N-[2-(4-methylphenyl)-1-(pyridin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', None]	346.179361	2.9873600000000016	both	enamdisc	pluskal_enamine_5008_M9_id
GOMDWBYHCLTUAQ-UHFFFAOYSA-N	GOMDWBYHCLTUAQ	CCN(C)CCNc1nn2c(C(F)(F)F)nnc2cc1	CCN(C)CCNc1nn2c(C(F)(F)F)nnc2cc1	Z883160318	['Z883160318', 'N-{2-[ethyl(methyl)amino]ethyl}-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', 'Z883160318', 'N-{2-[ethyl(methyl)amino]ethyl}-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', None]	288.131029	0.8571699999999998	both	enamdisc	pluskal_enamine_5008_M9_id
BYLIZZBPSJDPAH-UHFFFAOYSA-N	BYLIZZBPSJDPAH	CN(C)C(=O)c1cccc(CCNC2CCCc3c2cc(S(N)(=O)=O)cc3)c1	CN(C)C(=O)c1cccc(CCNC2CCCc3c2cc(S(N)(=O)=O)cc3)c1	Z2171302970	['Z2171302970', 'N,N-dimethyl-3-{2-[(7-sulfamoyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethyl}benzamide', 'Z2171302970', 'N,N-dimethyl-3-{2-[(7-sulfamoyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethyl}benzamide', None]	401.177313	1.91865	both	enamdisc	pluskal_enamine_5008_M9_id
LHXHWXOZMWMRIT-UHFFFAOYSA-N	LHXHWXOZMWMRIT	O=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1	O=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1	Z1752434173	['Z1752434173', '3-(1H-1,3-benzodiazol-2-yl)-2,3-dihydroxy-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one', 'Z1752434173', '3-(1H-1,3-benzodiazol-2-yl)-2,3-dihydroxy-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one', None]	368.159689	-0.7677400000000005	both	enamdisc	pluskal_enamine_5008_M10_id
SBNRHIDHFKGWAH-UHFFFAOYSA-N	SBNRHIDHFKGWAH	CS(=O)(=O)C1CCN(C(=O)c2ccccc2-n2cnnn2)C1	CS(=O)(=O)C1CCN(C(=O)c2ccccc2-n2cnnn2)C1	Z2004650368	['Z2004650368', '1-[2-(3-methanesulfonylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,3,4-tetrazole', 'Z2004650368', '1-[2-(3-methanesulfonylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,3,4-tetrazole', None]	321.08956	-0.3233200000000003	both	enamdisc	pluskal_enamine_5008_M10_id
FXWHMXCSARRFFY-UHFFFAOYSA-N	FXWHMXCSARRFFY	CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1	CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1	Z3751912206	['Z3751912206', '2-(cyclopropylmethoxy)-N-[1-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]propanamide', 'Z3751912206', '2-(cyclopropylmethoxy)-N-[1-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]propanamide', None]	288.133474	0.2402799999999994	positive	enamdisc	pluskal_enamine_5008_M10_id
OKDJEQAAHMLSRK-UHFFFAOYSA-N	OKDJEQAAHMLSRK	CCc1noc(C(C)N2CCN(C(=O)NCc3ccco3)CC2)n1	CCc1noc(C(C)N2CCN(C(=O)NCc3ccco3)CC2)n1	AKOS033144372	['AKOS033144372', 'Z1182760769', '4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N-[(furan-2-yl)methyl]piperazine-1-carboxamide', 'AKOS033144372', '4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N-[(furan-2-yl)methyl]piperazine-1-carboxamide', None]	333.18009	1.6492699999999998	positive	enamdisc	pluskal_enamine_5008_M10_id
VMVGRULMWSYAKN-UHFFFAOYSA-N	VMVGRULMWSYAKN	Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21	Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21	Z216538090	"['Z216538090', ""2-methyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}quinoline-3-carboxamide"", 'Z216538090', ""2-methyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}quinoline-3-carboxamide"", None]"	401.210327	3.206260000000002	both	enamdisc	pluskal_enamine_5008_M10_id
LNRQVCNAZHLCGD-UHFFFAOYSA-N	LNRQVCNAZHLCGD	Cn1ncc2c1CCCN(C(=O)c1c(O)cc(Cl)cc1)C2	Cn1ncc2c1CCCN(C(=O)c1c(O)cc(Cl)cc1)C2	Z2334877935	['Z2334877935', '5-chloro-2-{1-methyl-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepine-5-carbonyl}phenol', 'Z2334877935', '5-chloro-2-{1-methyl-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepine-5-carbonyl}phenol', None]	305.093104	1.7411599999999998	both	enamdisc	pluskal_enamine_5008_M10_id
WJXRSUPSZQZUCH-UHFFFAOYSA-N	WJXRSUPSZQZUCH	Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1	Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1	Z328645648	['Z328645648', '4,6-dimethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidin-2-amine', 'Z328645648', '4,6-dimethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidin-2-amine', None]	267.148396	1.61908	positive	enamdisc	pluskal_enamine_5008_M10_id
RQHFFTJESXCIFW-UHFFFAOYSA-N	RQHFFTJESXCIFW	Cc1ccccc1C1CC(N(C(=O)c2cn3ccnc3nc2)C2CC2)C1	Cc1ccccc1C1CC(N(C(=O)c2cn3ccnc3nc2)C2CC2)C1	Z2771522707	['Z2771522707', 'N-cyclopropyl-N-[3-(2-methylphenyl)cyclobutyl]imidazo[1,2-a]pyrimidine-6-carboxamide', 'Z2771522707', 'N-cyclopropyl-N-[3-(2-methylphenyl)cyclobutyl]imidazo[1,2-a]pyrimidine-6-carboxamide', None]	346.179361	3.210180000000002	both	enamdisc	pluskal_enamine_5008_M10_id
ZNHBXEQVXKJVJA-UHFFFAOYSA-N	ZNHBXEQVXKJVJA	O=C(c1cnc(C(F)(F)F)cc1)N1CCCC1c1cnccc1	O=C(c1cnc(C(F)(F)F)cc1)N1CCCC1c1cnccc1	AKOS033923137	['AKOS033923137', 'Z247454518', '(2-Pyridin-3-ylpyrrolidin-1-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanone', '5-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-2-(trifluoromethyl)pyridine', 'AKOS033923137', '5-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-2-(trifluoromethyl)pyridine', None]	321.108897	3.3085700000000013	positive	enamdisc	pluskal_enamine_5008_M11_id
OHCWFWJWURXPCF-UHFFFAOYSA-N	OHCWFWJWURXPCF	CN(CCCO)C1CCN(C(=O)Nc2nnc(C3CC3)cc2)CC1	CN(CCCO)C1CCN(C(=O)Nc2nnc(C3CC3)cc2)CC1	N-(6-cyclopropylpyridazin-3-yl)-4-[(3-hydroxypropyl)(methyl)amino]piperidine-1-carboxamide	['N-(6-cyclopropylpyridazin-3-yl)-4-[(3-hydroxypropyl)(methyl)amino]piperidine-1-carboxamide']	333.216475	1.2291799999999993	positive	enamdisc	pluskal_enamine_5008_M11_id
RVXWXKALQJRJSW-WDEREUQCSA-N	RVXWXKALQJRJSW	Cc1nc(CN(C)C(=O)CC2CCCCC2O)no1	Cc1nc(CN(C)C(=O)C[C@@H]2CCCC[C@H]2O)no1	Z1979290816	['Z1979290816', '2-[(1S,2R)-2-hydroxycyclohexyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide', 'Z1979290816', '2-[(1S,2R)-2-hydroxycyclohexyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide', None]	267.158292	1.1682	positive	enamdisc	pluskal_enamine_5008_M11_id
XGYGEAWFUZQYSS-UHFFFAOYSA-N	XGYGEAWFUZQYSS	CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cc(F)ccc1	CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cc(F)ccc1	Z1657388780	['Z1657388780', 'N-[1-(3-fluorophenyl)-5-propyl-1H-pyrazol-4-yl]-4-hydroxypiperidine-1-carboxamide', 'Z1657388780', 'N-[1-(3-fluorophenyl)-5-propyl-1H-pyrazol-4-yl]-4-hydroxypiperidine-1-carboxamide', None]	346.180504	2.32717	both	enamdisc	pluskal_enamine_5008_M11_id
XFROBFHDQLXWEK-UHFFFAOYSA-N	XFROBFHDQLXWEK	CCCC(=O)N1CCCC(C(=O)N2CCC(N3CCc4c3ccc(F)c4)CC2)C1	CCCC(=O)N1CCCC(C(=O)N2CCC(N3CCc4c3ccc(F)c4)CC2)C1	Z2013014767	['Z2013014767', '1-{3-[4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)piperidine-1-carbonyl]piperidin-1-yl}butan-1-one', 'Z2013014767', '1-{3-[4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)piperidine-1-carbonyl]piperidin-1-yl}butan-1-one', None]	401.247855	2.782580000000001	positive	enamdisc	pluskal_enamine_5008_M11_id
YNARFWWBMMQRTJ-UHFFFAOYSA-N	YNARFWWBMMQRTJ	Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)oc2c1cc(F)cc2	Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)oc2c1cc(F)cc2	Z1552986241	['Z1552986241', '3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidine', 'Z1552986241', '3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidine', None]	368.164854	3.2483600000000017	both	enamdisc	pluskal_enamine_5008_M11_id
UYTCOBCCWAUWBA-UHFFFAOYSA-N	UYTCOBCCWAUWBA	O=C(Cc1cc(F)ccc1)Nc1c(C2CCNC2)[nH]nc1	O=C(Cc1cc(F)ccc1)Nc1c(C2CCNC2)[nH]nc1	2-(3-fluorophenyl)-N-[5-(pyrrolidin-3-yl)-1H-pyrazol-4-yl]acetamide	['2-(3-fluorophenyl)-N-[5-(pyrrolidin-3-yl)-1H-pyrazol-4-yl]acetamide']	288.138639	1.3168699999999995	both	enamdisc	pluskal_enamine_5008_M11_id
CIUIWAJMWWNPDD-UHFFFAOYSA-N	CIUIWAJMWWNPDD	O=C(Cc1cc(Cl)ccc1)N1CCCC(c2n[nH]nn2)C1	O=C(Cc1cc(Cl)ccc1)N1CCCC(c2n[nH]nn2)C1	Z1495220806	['Z1495220806', '2-(3-chlorophenyl)-1-[3-(2H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]ethan-1-one', 'Z1495220806', '2-(3-chlorophenyl)-1-[3-(2H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]ethan-1-one', None]	305.104338	1.6923799999999998	both	enamdisc	pluskal_enamine_5008_M11_id
LDSWTIZLTLBICD-UHFFFAOYSA-N	LDSWTIZLTLBICD	Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC1CCCN(C)C1	Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC1CCCN(C)C1	Z1546381088	['Z1546381088', '2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide', 'Z1546381088', '2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide', None]	346.198046	1.89861	positive	enamdisc	pluskal_enamine_5008_M12_id
MUIVYNAVBHPMQU-UHFFFAOYSA-N	MUIVYNAVBHPMQU	Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1	Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1	Z2180404321	['Z2180404321', 'N-{[1-(3-bromophenyl)cyclopropyl]methyl}-3-(4-methyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide', 'Z2180404321', 'N-{[1-(3-bromophenyl)cyclopropyl]methyl}-3-(4-methyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide', None]	402.105523	3.5328000000000026	positive	enamdisc	pluskal_enamine_5008_M12_id
PTNFPJNQRWANGU-UHFFFAOYSA-N	PTNFPJNQRWANGU	O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1	O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1	AKOS009106242	"['AKOS009106242' '(1-benzoylpyrrolidin-2-yl)-morpholin-4-ylmethanone'
 '4-(1-BENZOYLPYRROLIDINE-2-CARBONYL)MORPHOLINE'
 '[2-(morpholinocarbonyl)-1-pyrrolidinyl](phenyl)methanone' 'Z223379308']"	288.147393	1.09529	positive	enamdisc	pluskal_enamine_5008_M12_id
IZPOCJYGUDMEIV-UHFFFAOYSA-N	IZPOCJYGUDMEIV	COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1	COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1	Z2218633619	['Z2218633619', '3-(4-{[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)cyclopentane-1-carbonitrile', 'Z2218633619', '3-(4-{[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)cyclopentane-1-carbonitrile', None]	333.216475	1.86756	positive	enamdisc	pluskal_enamine_5008_M12_id
DBXFZFFMUFEKEN-UHFFFAOYSA-N	DBXFZFFMUFEKEN	CN1CCN(C(=O)CCCN2C(=O)CNC2=O)CC1	CN1CCN(C(=O)CCCN2C(=O)CNC2=O)CC1	Z374947700	"['Z374947700'
 '3-[4-(4-Methylpiperazin-1-yl)-4-oxobutyl]imidazolidine-2,4-dione']"	268.153541	-0.9075999999999976	positive	enamdisc	pluskal_enamine_5008_M12_id
SUEVMKVWYVLVHK-UHFFFAOYSA-N	SUEVMKVWYVLVHK	CCN(C(=O)c1cc(C(=O)O)co1)C(C)c1ccc(F)cc1	CCN(C(=O)c1cc(C(=O)O)co1)C(C)c1ccc(F)cc1	Z1675212511	['Z1675212511', '5-{ethyl[1-(4-fluorophenyl)ethyl]carbamoyl}furan-3-carboxylic acid', 'Z1675212511', '5-{ethyl[1-(4-fluorophenyl)ethyl]carbamoyl}furan-3-carboxylic acid', None]	305.106336	3.176070000000002	both	enamdisc	pluskal_enamine_5008_M12_id
MVBWQPNNFROLMA-UHFFFAOYSA-N	MVBWQPNNFROLMA	COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1	COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1	SMR000031844	['SMR000031844', 'N~1~-cyclooctyl-N~3~-[(4-methoxyphenyl)sulfonyl]-beta-alaninamide', 'MLS000046233', 'MLS002588858', 'CHEMBL1414470', 'N-cyclooctyl-3-[(4-methoxyphenyl)sulfonylamino]propanamide', 'HMS2459N19', 'AKOS001413833', 'SR-01000102809', 'SR-01000102809-1', 'Z32416626', 'N-cyclooctyl-3-(4-methoxybenzenesulfonamido)propanamide', 'SMR000031844', 'N-cyclooctyl-3-(4-methoxybenzenesulfonamido)propanamide', None]	368.176978	2.0222799999999994	both	enamdisc	pluskal_enamine_5008_M12_id
WQOLBPDOLJRQCW-UHFFFAOYSA-N	WQOLBPDOLJRQCW	N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1	N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1	CHEMBL4949821	['CHEMBL4949821', 'AKOS034142240', '4-{2-azabicyclo[4.1.0]heptane-2-sulfonyl}-3-[(2-hydroxyethyl)amino]benzonitrile', 'CHEMBL4949821', '4-{2-azabicyclo[4.1.0]heptane-2-sulfonyl}-3-[(2-hydroxyethyl)amino]benzonitrile', None]	321.114712	0.5921499999999997	negative	enamdisc	pluskal_enamine_5008_M12_id
JRBALBDKROKWDQ-UHFFFAOYSA-N	JRBALBDKROKWDQ	CC(=O)Nc1cc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)ccc1	CC(=O)Nc1cc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)ccc1	AKOS033032176	['AKOS033032176', 'N-(3-acetamidophenyl)-4-(2-methylpropanoyl)-1,4-diazepane-1-carboxamide', 'AKOS033032176', 'N-(3-acetamidophenyl)-4-(2-methylpropanoyl)-1,4-diazepane-1-carboxamide', None]	346.200491	1.6059799999999993	both	enamdisc	pluskal_enamine_5008_M13_id
DIZTXAQBBJWTOV-UHFFFAOYSA-N	DIZTXAQBBJWTOV	CC(c1nc(C2(c3cc(C(F)(F)F)ccc3)CCCCC2)no1)S(C)(=O)=O	CC(c1nc(C2(c3cc(C(F)(F)F)ccc3)CCCCC2)no1)S(C)(=O)=O	5-(1-methanesulfonylethyl)-3-{1-[3-(trifluoromethyl)phenyl]cyclohexyl}-1,2,4-oxadiazole	['5-(1-methanesulfonylethyl)-3-{1-[3-(trifluoromethyl)phenyl]cyclohexyl}-1,2,4-oxadiazole']	402.122498	4.225360000000004	both	enamdisc	pluskal_enamine_5008_M13_id
XKOPDZYBZZVCLI-UHFFFAOYSA-N	XKOPDZYBZZVCLI	CCNc1c(C(=O)N2CCN(C3CC3)C(=O)C2)cc(Cl)cc1	CCNc1c(C(=O)N2CCN(C3CC3)C(=O)C2)cc(Cl)cc1	4-[5-chloro-2-(ethylamino)benzoyl]-1-cyclopropylpiperazin-2-one	['4-[5-chloro-2-(ethylamino)benzoyl]-1-cyclopropylpiperazin-2-one']	321.124405	1.7832800000000002	positive	enamdisc	pluskal_enamine_5008_M13_id
OIDWGMQSZDITNT-UHFFFAOYSA-N	OIDWGMQSZDITNT	Cc1cc(C)c(C(=O)NCC2(N3CCCCC3)CCN(C)CC2)o1	Cc1cc(C)c(C(=O)NCC2(N3CCCCC3)CCN(C)CC2)o1	AKOS033276291	"['AKOS033276291', 'Z1344231344', ""3,5-dimethyl-N-({1'-methyl-[1,4'-bipiperidin]-4'-yl}methyl)furan-2-carboxamide"", 'AKOS033276291', ""3,5-dimethyl-N-({1'-methyl-[1,4'-bipiperidin]-4'-yl}methyl)furan-2-carboxamide"", None]"	333.241627	2.4124100000000004	positive	enamdisc	pluskal_enamine_5008_M13_id
ZFUJMMMEFZDSAR-UHFFFAOYSA-N	ZFUJMMMEFZDSAR	c1ccc(-n2cnc(CNC3CC4CCC3C4)n2)cc1	c1ccc(-n2cnc(CNC3CC4CCC3C4)n2)cc1	Z2219524411	['Z2219524411', 'N-[(1-phenyl-1H-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine', 'Z2219524411', 'N-[(1-phenyl-1H-1,2,4-triazol-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine', None]	268.168797	2.30078	positive	enamdisc	pluskal_enamine_5008_M13_id
AKXXICQUZZMIRE-UHFFFAOYSA-N	AKXXICQUZZMIRE	Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21	Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21	N-[(1-methylbenzimidazol-2-yl)methyl]-2-morpholin-4-ylacetamide	['N-[(1-methylbenzimidazol-2-yl)methyl]-2-morpholin-4-ylacetamide', 'SR-01000336513', 'SR-01000336513-1', 'Z1558556251', 'N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)acetamide', 'N-[(1-methylbenzimidazol-2-yl)methyl]-2-morpholin-4-ylacetamide', 'N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)acetamide', None]	288.158626	0.0385700000000011	positive	enamdisc	pluskal_enamine_5008_M13_id
OHWRMQJJHJFOKD-UHFFFAOYSA-N	OHWRMQJJHJFOKD	CCc1nc2ncnn2c(N2CCCC(c3nc4c(CCCC4)s3)C2)c1	CCc1nc2ncnn2c(N2CCCC(c3nc4c(CCCC4)s3)C2)c1	Z1449934687	['Z1449934687', '2-(1-{5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole', 'Z1449934687', '2-(1-{5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole', None]	368.178316	2.59234	positive	enamdisc	pluskal_enamine_5008_M13_id
WZHOWLOYDPEJAS-UHFFFAOYSA-N	WZHOWLOYDPEJAS	O=S(=O)(c1cnc2ccccn12)N1CCCC(C2CC2)C1	O=S(=O)(c1cnc2ccccn12)N1CCCC(C2CC2)C1	AKOS034130282	['AKOS034130282', '3-cyclopropyl-1-{imidazo[1,2-a]pyridine-3-sulfonyl}piperidine', 'AKOS034130282', '3-cyclopropyl-1-{imidazo[1,2-a]pyridine-3-sulfonyl}piperidine', None]	305.119798	1.82278	positive	enamdisc	pluskal_enamine_5008_M13_id
IXUMGXSODCHDIG-UHFFFAOYSA-N	IXUMGXSODCHDIG	CCn1nc(C(=O)N2CCC(C)(c3ccc(Br)cc3)CC2)ccc1=O	CCn1nc(C(=O)N2CCC(C)(c3ccc(Br)cc3)CC2)ccc1=O	Z1994876781	['Z1994876781', '6-[4-(4-bromophenyl)-4-methylpiperidine-1-carbonyl]-2-ethyl-2,3-dihydropyridazin-3-one', 'Z1994876781', '6-[4-(4-bromophenyl)-4-methylpiperidine-1-carbonyl]-2-ethyl-2,3-dihydropyridazin-3-one', None]	403.089539	4.010070000000003	positive	enamdisc	pluskal_enamine_5008_M14_id
XNHRGYMFGWBADJ-UHFFFAOYSA-N	XNHRGYMFGWBADJ	O=C(NCc1nc2c(cc1)CCCC2)N1CCN(C(=O)c2ccco2)CC1	O=C(NCc1nc2c(cc1)CCCC2)N1CCN(C(=O)c2ccco2)CC1	Z1897935237	['Z1897935237', '4-(furan-2-carbonyl)-N-[(5,6,7,8-tetrahydroquinolin-2-yl)methyl]piperazine-1-carboxamide', 'Z1897935237', '4-(furan-2-carbonyl)-N-[(5,6,7,8-tetrahydroquinolin-2-yl)methyl]piperazine-1-carboxamide', None]	368.184841	2.00216	positive	enamdisc	pluskal_enamine_5008_M14_id
XLWKYKPYLXZXNE-UHFFFAOYSA-N	XLWKYKPYLXZXNE	Cc1cnc(C(=O)N2CCCCC2c2nc3ccccc3o2)cc1	Cc1cnc(C(=O)N2CCCCC2c2nc3ccccc3o2)cc1	Z1506170193	['Z1506170193', '2-[1-(5-methylpyridine-2-carbonyl)piperidin-2-yl]-1,3-benzoxazole', 'Z1506170193', '2-[1-(5-methylpyridine-2-carbonyl)piperidin-2-yl]-1,3-benzoxazole', None]	321.147727	3.306070000000002	positive	enamdisc	pluskal_enamine_5008_M14_id
PUNMZGZBBOSHCA-UHFFFAOYSA-N	PUNMZGZBBOSHCA	Cc1ncc(CNC(=O)c2c(Cl)cc(-n3cnnn3)cc2)s1	Cc1ncc(CNC(=O)c2c(Cl)cc(-n3cnnn3)cc2)s1	AKOS033066686	['AKOS033066686', '2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', 'AKOS033066686', '2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', None]	334.040358	1.65648	both	enamdisc	pluskal_enamine_5008_M14_id
ROLXKNVKUSEZFO-UHFFFAOYSA-N	ROLXKNVKUSEZFO	CC(C)(C(=O)N1CCN(C(=O)c2cnccc2)CC1)N1CCOCC1	CC(C)(C(=O)N1CCN(C(=O)c2cnccc2)CC1)N1CCOCC1	2-methyl-2-(morpholin-4-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one	['2-methyl-2-(morpholin-4-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one']	346.200491	0.4220900000000007	positive	enamdisc	pluskal_enamine_5008_M14_id
CVHMUPRFAZAUPV-UHFFFAOYSA-N	CVHMUPRFAZAUPV	Cc1cc(C)c(CCC(=O)NC2CCCCNC2=O)cc1	Cc1cc(C)c(CCC(=O)NC2CCCCNC2=O)cc1	Z403317762	['Z403317762' '3-(2,4-dimethylphenyl)-N-(2-oxoazepan-3-yl)propanamide']	288.183778	1.85681	positive	enamdisc	pluskal_enamine_5008_M14_id
ZUPVXKLGXIYDDL-UHFFFAOYSA-N	ZUPVXKLGXIYDDL	CC1CCNC(=O)C1NC(=O)COc1ccc(C(N)=O)cc1	CC1CCNC(=O)C1NC(=O)COc1ccc(C(N)=O)cc1	Z1995524570	['Z1995524570', '4-{[(4-methyl-2-oxopiperidin-3-yl)carbamoyl]methoxy}benzamide', 'Z1995524570', '4-{[(4-methyl-2-oxopiperidin-3-yl)carbamoyl]methoxy}benzamide', None]	305.137556	-0.7120199999999977	both	enamdisc	pluskal_enamine_5008_M14_id
WWAOKNRRZUMHTA-UHFFFAOYSA-N	WWAOKNRRZUMHTA	COCC1(C(=O)NC2CC(=O)N(C(C)(C)C)C2)CC1	COCC1(C(=O)NC2CC(=O)N(C(C)(C)C)C2)CC1	Z1619260053	['Z1619260053', 'N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(methoxymethyl)cyclopropane-1-carboxamide', 'Z1619260053', 'N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(methoxymethyl)cyclopropane-1-carboxamide', None]	268.178693	0.9285999999999996	positive	enamdisc	pluskal_enamine_5008_M14_id
VJNJSIBEBRVKNO-UHFFFAOYSA-N	VJNJSIBEBRVKNO	Cc1cc(N2CCN(C(=O)c3c(N(C)C)nccc3)CC2)nc(C(C)C)n1	Cc1cc(N2CCN(C(=O)c3c(N(C)C)nccc3)CC2)nc(C(C)C)n1	Z743314856	['Z743314856', 'N,N-dimethyl-3-{4-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperazine-1-carbonyl}pyridin-2-amine', 'Z743314856', 'N,N-dimethyl-3-{4-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperazine-1-carbonyl}pyridin-2-amine', None]	368.23246	1.4064699999999992	positive	enamdisc	pluskal_enamine_5008_M15_id
GTQXRDACODNQCO-UHFFFAOYSA-N	GTQXRDACODNQCO	O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1	O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1	Z1842122377	['Z1842122377', '4-(1H-Indole-6-carbonyl)-3-(4-(trifluoromethoxy)phenyl)piperazin-2-one', '2636768-74-4', '4-(1H-indole-6-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one', 'Z1842122377', '4-(1H-indole-6-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one', None]	403.114376	2.37955	both	enamdisc	pluskal_enamine_5008_M15_id
GATVOPJOQAGSPS-PIJUOVFKSA-N	GATVOPJOQAGSPS	CCOCC1CCCN(C(=O)C2CCCC(=O)N2)C1	CCOCC1CCCN(C(=O)[C@H]2CCCC(=O)N2)C1	Z1996773725	['Z1996773725', '(6R)-6-[3-(ethoxymethyl)piperidine-1-carbonyl]piperidin-2-one', 'Z1996773725', '(6R)-6-[3-(ethoxymethyl)piperidine-1-carbonyl]piperidin-2-one', None]	268.178693	0.9302	positive	enamdisc	pluskal_enamine_5008_M15_id
WLEFVVZBMGSEAV-UHFFFAOYSA-N	WLEFVVZBMGSEAV	Cc1nn(-c2c(F)cc(NC(=O)N3CCSCC3)cc2)c(C)c1	Cc1nn(-c2c(F)cc(NC(=O)N3CCSCC3)cc2)c(C)c1	Z596159164	['Z596159164', 'N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]thiomorpholine-4-carboxamide', 'Z596159164', 'N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]thiomorpholine-4-carboxamide', None]	334.12636	2.528900000000001	both	enamdisc	pluskal_enamine_5008_M15_id
PHZGDUACSNMXMP-UHFFFAOYSA-N	PHZGDUACSNMXMP	COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1	COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1	4-cyclopropyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxamide	['4-cyclopropyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxamide']	321.14887	0.8333799999999998	both	enamdisc	pluskal_enamine_5008_M15_id
NMJZOIOWUPLQNB-UHFFFAOYSA-N	NMJZOIOWUPLQNB	CCN1CCN(C(=O)COc2cccc(C(C)C)c2)CC12CCOC2	CCN1CCN(C(=O)COc2cccc(C(C)C)c2)CC12CCOC2	Z3043544381	['Z3043544381', '1-{6-ethyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl}-2-[3-(propan-2-yl)phenoxy]ethan-1-one', 'Z3043544381', '1-{6-ethyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl}-2-[3-(propan-2-yl)phenoxy]ethan-1-one', None]	346.225643	1.99488	positive	enamdisc	pluskal_enamine_5008_M15_id
ZQSJMHYHSZEKQZ-UHFFFAOYSA-N	ZQSJMHYHSZEKQZ	Cc1cc(=O)n(CC(=O)N2CCNC(=O)C2CC(C)C)cc1	Cc1cc(=O)n(CC(=O)N2CCNC(=O)C2CC(C)C)cc1	4-[2-(4-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3-(2-methylpropyl)piperazin-2-one	['4-[2-(4-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3-(2-methylpropyl)piperazin-2-one']	305.173942	1.3749999999999996	positive	enamdisc	pluskal_enamine_5008_M15_id
ZCBDRUCKFIJXLH-UHFFFAOYSA-N	ZCBDRUCKFIJXLH	CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1	CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1	Z2113857789	['Z2113857789', '2-cyclopropyl-5-(4-ethyl-4-methylpiperidine-1-carbonyl)pyrimidin-4-amine', 'Z2113857789', '2-cyclopropyl-5-(4-ethyl-4-methylpiperidine-1-carbonyl)pyrimidin-4-amine', None]	288.195011	2.09847	positive	enamdisc	pluskal_enamine_5008_M15_id
WCPWMFBRMFEAOV-UHFFFAOYSA-N	WCPWMFBRMFEAOV	O=C(c1c2OCCCn2nc1)N1CCOC2(CCOCC2)CC1	O=C(c1c2OCCCn2nc1)N1CCOC2(CCOCC2)CC1	Z2224536416	['Z2224536416', '10-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carbonyl}-3,7-dioxa-10-azaspiro[5.6]dodecane', 'Z2224536416', '10-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carbonyl}-3,7-dioxa-10-azaspiro[5.6]dodecane', None]	321.168856	0.5601799999999997	positive	enamdisc	pluskal_enamine_5008_M16_id
RFHQGTOBPABMFC-UHFFFAOYSA-N	RFHQGTOBPABMFC	Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1	Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1	AKOS034103919	['AKOS034103919', 'Z2967525170', '[4-[(3-Cyclopentyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone', '1-[(3-cyclopentyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)piperazine', 'AKOS034103919', '1-[(3-cyclopentyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)piperazine', None]	346.236876	1.791479999999999	positive	enamdisc	pluskal_enamine_5008_M16_id
CVFZAGXPSLVCFK-UHFFFAOYSA-N	CVFZAGXPSLVCFK	CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1	CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1	AKOS012614212	['AKOS012614212', 'Z1123713317', '2-[4-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-1-yl]ethanol', '2-{4-[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepan-1-yl}ethan-1-ol', 'AKOS012614212', '2-{4-[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepan-1-yl}ethan-1-ol', None]	305.177313	-0.0368999999999986	positive	enamdisc	pluskal_enamine_5008_M16_id
WZDUHJXKKFPWCO-UHFFFAOYSA-N	WZDUHJXKKFPWCO	CC(C(=O)N1CCS(=O)(=O)C2(CCCCC2)C1)n1nnc(-c2ccccc2)n1	CC(C(=O)N1CCS(=O)(=O)C2(CCCCC2)C1)n1nnc(-c2ccccc2)n1	Z1376165592	['Z1376165592', '4-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-1lambda6-thia-4-azaspiro[5.5]undecane-1,1-dione', 'Z1376165592', '4-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-1lambda6-thia-4-azaspiro[5.5]undecane-1,1-dione', None]	403.167811	1.4809799999999993	negative	enamdisc	pluskal_enamine_5008_M16_id
ZQDGUXJNZSBHDX-UHFFFAOYSA-N	ZQDGUXJNZSBHDX	O=C(O)CONS(=O)(=O)c1cc2c(cc1)OCCO2	O=C(O)CONS(=O)(=O)c1cc2c(cc1)OCCO2	AKOS009001273	['AKOS009001273', 'Z88897200', '2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)oxyacetic acid', '2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamidooxy)acetic acid', 'AKOS009001273', '2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamidooxy)acetic acid', None]	289.025623	-1.2805299999999993	negative	enamdisc	pluskal_enamine_5008_M16_id
ALLHMUVYDDJRQL-UHFFFAOYSA-N	ALLHMUVYDDJRQL	CC(=O)N1CCC(CN(C)C(=O)C2(O)CCCC2)C1	CC(=O)N1CCC(CN(C)C(=O)C2(O)CCCC2)C1	Z1515836703	['Z1515836703', 'N-[(1-acetylpyrrolidin-3-yl)methyl]-1-hydroxy-N-methylcyclopentane-1-carboxamide', 'Z1515836703', 'N-[(1-acetylpyrrolidin-3-yl)methyl]-1-hydroxy-N-methylcyclopentane-1-carboxamide', None]	268.178693	0.6182999999999994	positive	enamdisc	pluskal_enamine_5008_M16_id
KOKZVZOLJXNQFK-UHFFFAOYSA-N	KOKZVZOLJXNQFK	N#Cc1cc(N2CCN(S(=O)(=O)CC3CCCC3)CC2)ncc1	N#Cc1cc(N2CCN(S(=O)(=O)CC3CCCC3)CC2)ncc1	Z1438069992	['Z1438069992', '2-(4-cyclopentylmethanesulfonylpiperazin-1-yl)pyridine-4-carbonitrile', 'Z1438069992', '2-(4-cyclopentylmethanesulfonylpiperazin-1-yl)pyridine-4-carbonitrile', None]	334.146347	1.1599599999999994	positive	enamdisc	pluskal_enamine_5008_M16_id
MEQXQMUIKRQJRO-UHFFFAOYSA-N	MEQXQMUIKRQJRO	CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cnccc3)n2)cc1	CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cnccc3)n2)cc1	AKOS034180956	"['AKOS034180956', 'Z3212741579', '4-propoxy-N-(6-pyridin-3-ylpyridin-2-yl)benzenesulfonamide', ""N-{[2,3'-bipyridin]-6-yl}-4-propoxybenzene-1-sulfonamide"", 'AKOS034180956', ""N-{[2,3'-bipyridin]-6-yl}-4-propoxybenzene-1-sulfonamide"", None]"	369.114712	2.4021500000000007	both	enamdisc	pluskal_enamine_5008_M16_id
CNUAADNBWOYOSH-UHFFFAOYSA-N	CNUAADNBWOYOSH	O=C(NCc1n[nH]nn1)c1nn(-c2ccccc2)cc1	O=C(NCc1n[nH]nn1)c1nn(-c2ccccc2)cc1	AKOS011127628	['AKOS011127628', 'Z878705316', '1-phenyl-N-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-3-carboxamide', 'AKOS011127628', '1-phenyl-N-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-3-carboxamide', None]	269.102508	0.0159699999999995	both	enamdisc	pluskal_enamine_5008_M17_id
LCYZLEGMVJYOIR-UHFFFAOYSA-N	LCYZLEGMVJYOIR	Cc1cc(C)cc(C(=O)NCC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)c1	Cc1cc(C)cc(C(=O)NCC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)c1	Z1544520525	['Z1544520525', '3,5-dimethyl-N-{2-oxo-2-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl}benzamide', 'Z1544520525', '3,5-dimethyl-N-{2-oxo-2-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl}benzamide', None]	403.200825	2.58318	both	enamdisc	pluskal_enamine_5008_M17_id
KIGJDDNBLKWVRX-UHFFFAOYSA-N	KIGJDDNBLKWVRX	Cc1nc(-c2cc(NC(=O)CC3CSC3)ncc2)n[nH]1	Cc1nc(-c2cc(NC(=O)CC3CSC3)ncc2)n[nH]1	Z2911374986	"['Z2911374986'
 'N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)pyridin-2-yl]-2-(thietan-3-yl)acetamide']"	289.099731	1.0513799999999995	both	enamdisc	pluskal_enamine_5008_M17_id
PATSTMLBVLFMAD-UHFFFAOYSA-N	PATSTMLBVLFMAD	Brc1cccc(C2(CNc3ncccn3)CCOCC2)c1	Brc1cccc(C2(CNc3ncccn3)CCOCC2)c1	Z646436336	['Z646436336', 'N-{[4-(3-bromophenyl)oxan-4-yl]methyl}pyrimidin-2-amine', 'Z646436336', 'N-{[4-(3-bromophenyl)oxan-4-yl]methyl}pyrimidin-2-amine', None]	347.063324	2.964080000000001	positive	enamdisc	pluskal_enamine_5008_M17_id
IJFLPTDNWWXARO-UHFFFAOYSA-N	IJFLPTDNWWXARO	Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1	Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1	AKOS034486630	['AKOS034486630', 'Z612503292', '1-cyclohexyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-oxopyrrolidine-3-carboxamide', 'AKOS034486630', '1-cyclohexyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-oxopyrrolidine-3-carboxamide', None]	369.135842	1.0601099999999994	both	enamdisc	pluskal_enamine_5008_M17_id
HJPIKKKAGLKWNA-UHFFFAOYSA-N	HJPIKKKAGLKWNA	CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O	CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O	CHEMBL4926655	['CHEMBL4926655', 'AKOS034030690', 'Z2787447074', '4-cyclohexyl-N-[(1-ethyl-2,4-dioxopyrimidin-5-yl)methyl]butanamide', '4-cyclohexyl-N-[(1-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]butanamide', 'CHEMBL4926655', '4-cyclohexyl-N-[(1-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]butanamide', None]	321.205242	3.668370000000002	both	enamdisc	pluskal_enamine_5008_M17_id
YJFJPOPYLGHPLM-ZIAGYGMSSA-N	YJFJPOPYLGHPLM	Cn1cncc1C1CN(CC(=O)N2CCCCCC2)CC1N	Cn1cncc1[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1N	Z2761528787	['Z2761528787', 'rac-2-[(3R,4S)-3-amino-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethan-1-one', 'Z2761528787', 'rac-2-[(3R,4S)-3-amino-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethan-1-one', None]	305.22156	0.4944900000000015	positive	enamdisc	pluskal_enamine_5008_M17_id
WKIDVAQPTQRSDU-UHFFFAOYSA-N	WKIDVAQPTQRSDU	c1cc(-c2nc3c(CCC3)c(NCc3nc(C4CC4)no3)n2)cnc1	c1cc(-c2nc3c(CCC3)c(NCc3nc(C4CC4)no3)n2)cnc1	Z1449810416	['Z1449810416', 'N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine', 'Z1449810416', 'N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine', None]	334.154209	1.92033	both	enamdisc	pluskal_enamine_5008_M17_id
YZHVMVBBHDNSQZ-UHFFFAOYSA-N	YZHVMVBBHDNSQZ	CN(C)C(=O)Cn1nc2CN(c3c(Cl)cc(C(F)(F)F)cn3)CCn2c1=O	CN(C)C(=O)Cn1nc2CN(c3c(Cl)cc(C(F)(F)F)cn3)CCn2c1=O	Z1801680151	['Z1801680151', '2-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl}-N,N-dimethylacetamide', 'Z1801680151', '2-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl}-N,N-dimethylacetamide', None]	404.097536	1.6302599999999996	positive	enamdisc	pluskal_enamine_5008_M18_id
HWYMKKUVAMQYIY-UHFFFAOYSA-N	HWYMKKUVAMQYIY	CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1	CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1	Z1466841332	['Z1466841332', '2-{3a-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazolin-4-yl}-N-[2-(2H-1,2,3,4-tetrazol-2-yl)ethyl]acetamide', 'Z1466841332', '2-{3a-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazolin-4-yl}-N-[2-(2H-1,2,3,4-tetrazol-2-yl)ethyl]acetamide', None]	369.154937	-0.647019999999999	both	enamdisc	pluskal_enamine_5008_M18_id
DWEJYMCUHYFBTP-UHFFFAOYSA-N	DWEJYMCUHYFBTP	O=S(=O)(Nc1ccc(N2CCCC2)nc1)c1c2OCOc2ccc1	O=S(=O)(Nc1ccc(N2CCCC2)nc1)c1c2OCOc2ccc1	N-[6-(pyrrolidin-1-yl)pyridin-3-yl]-1,3-dioxaindane-4-sulfonamide	['N-[6-(pyrrolidin-1-yl)pyridin-3-yl]-1,3-dioxaindane-4-sulfonamide']	347.093977	0.4172499999999997	both	enamdisc	pluskal_enamine_5008_M18_id
XFAZSZOVTQRYKG-UHFFFAOYSA-N	XFAZSZOVTQRYKG	O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1	O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1	AKOS026788227	['AKOS026788227', 'Z1480719474', '4-{imidazo[1,2-a]pyridine-2-amido}oxane-4-carboxylic acid', 'AKOS026788227', '4-{imidazo[1,2-a]pyridine-2-amido}oxane-4-carboxylic acid', None]	289.106256	0.4289799999999995	both	enamdisc	pluskal_enamine_5008_M18_id
XNUVGHNUSUHSJW-UHFFFAOYSA-N	XNUVGHNUSUHSJW	O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cc(Cl)ccc2)CCC1	O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cc(Cl)ccc2)CCC1	Z1345352770	['Z1345352770', '1-(3-chlorophenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide', 'Z1345352770', '1-(3-chlorophenyl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide', None]	306.088353	2.2799700000000005	both	enamdisc	pluskal_enamine_5008_M18_id
AVDSRKAERTWBEU-UHFFFAOYSA-N	AVDSRKAERTWBEU	COc1cc(Cl)c(CNCc2nnc3CCOCCn32)cc1	COc1cc(Cl)c(CNCc2nnc3CCOCCn32)cc1	CHEMBL4994077	['CHEMBL4994077', 'Z2523773416', '[(2-chloro-4-methoxyphenyl)methyl]({5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl}methyl)amine', 'CHEMBL4994077', '[(2-chloro-4-methoxyphenyl)methyl]({5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl}methyl)amine', None]	322.119654	1.1760599999999994	positive	enamdisc	pluskal_enamine_5008_M18_id
ICYNAMIDGSOZNL-UHFFFAOYSA-N	ICYNAMIDGSOZNL	CCc1c(C)sc(NC(=O)NCC2CCCO2)n1	CCc1c(C)sc(NC(=O)NCC2CCCO2)n1	Z1278443143	['Z1278443143', '3-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-[(oxolan-2-yl)methyl]urea', 'Z1278443143', '3-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-[(oxolan-2-yl)methyl]urea', None]	269.119798	1.82439	both	enamdisc	pluskal_enamine_5008_M18_id
JBQUBJATDSSRNJ-UHFFFAOYSA-N	JBQUBJATDSSRNJ	COC(=O)c1nc(NC(=O)CNC2(C(N)=O)CCCCC2)ccc1	COC(=O)c1nc(NC(=O)CNC2(C(N)=O)CCCCC2)ccc1	Z1817300915	['Z1817300915', 'methyl 6-{2-[(1-carbamoylcyclohexyl)amino]acetamido}pyridine-2-carboxylate', 'Z1817300915', 'methyl 6-{2-[(1-carbamoylcyclohexyl)amino]acetamido}pyridine-2-carboxylate', None]	334.164105	0.1491800000000009	both	enamdisc	pluskal_enamine_5008_M18_id
FQLFHUWEUWDVJO-UHFFFAOYSA-N	FQLFHUWEUWDVJO	COC(=O)C1(CN2Cc3ccccc3OC(C)(C)C2)CC1	COC(=O)C1(CN2Cc3ccccc3OC(C)(C)C2)CC1	Z2275300604	['Z2275300604', 'methyl 1-[(2,2-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]cyclopropane-1-carboxylate', 'Z2275300604', 'methyl 1-[(2,2-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]cyclopropane-1-carboxylate', None]	289.167794	2.09568	positive	enamdisc	pluskal_enamine_5008_M19_id
KBPZAVCHKDRIMI-UHFFFAOYSA-N	KBPZAVCHKDRIMI	COc1c(C(=O)N2CCN(C(C(N)=O)c3ccc(Cl)cc3)CC2)cc(F)cc1	COc1c(C(=O)N2CCN(C(C(N)=O)c3ccc(Cl)cc3)CC2)cc(F)cc1	Z238005396	['Z238005396', '2-(4-chlorophenyl)-2-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]acetamide', 'Z238005396', '2-(4-chlorophenyl)-2-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]acetamide', None]	405.125547	1.90027	both	enamdisc	pluskal_enamine_5008_M19_id
DLJODEUSHQZDCM-UHFFFAOYSA-N	DLJODEUSHQZDCM	N#CCc1ccc(OCc2cc(NC(=O)C3CCCC3)ccc2)cc1	N#CCc1ccc(OCc2cc(NC(=O)C3CCCC3)ccc2)cc1	Z511093082	['Z511093082', 'N-(3-{[4-(cyanomethyl)phenoxy]methyl}phenyl)cyclopentanecarboxamide', 'Z511093082', 'N-(3-{[4-(cyanomethyl)phenoxy]methyl}phenyl)cyclopentanecarboxamide', None]	334.168128	3.5079400000000023	both	enamdisc	pluskal_enamine_5008_M19_id
XLACLJKYIXQPQC-UHFFFAOYSA-N	XLACLJKYIXQPQC	N#CC1(CC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CC1	N#CC1(CC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CC1	Z2222640003	['Z2222640003', '2-(1-cyanocyclopropyl)-N-{3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide', 'Z2222640003', '2-(1-cyanocyclopropyl)-N-{3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide', None]	306.097998	2.7575600000000016	negative	enamdisc	pluskal_enamine_5008_M19_id
YSZUGKHXEAXKBM-GDBMZVCRSA-N	YSZUGKHXEAXKBM	CCc1nnc(C2CC(O)CN2C(=O)Cc2coc3c2cc(C)c(C)c3)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)Cc2coc3c2cc(C)c(C)c3)o1	Z1753998310	['Z1753998310', '2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidin-1-yl]ethan-1-one', 'Z1753998310', '2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidin-1-yl]ethan-1-one', None]	369.168856	2.17007	positive	enamdisc	pluskal_enamine_5008_M19_id
XCTSPTUPZKZZDA-UHFFFAOYSA-N	XCTSPTUPZKZZDA	CC(c1cnccc1)N(C)S(=O)(=O)N1CCCC1	CC(c1cnccc1)N(C)S(=O)(=O)N1CCCC1	N-methyl-N-[1-(pyridin-3-yl)ethyl]pyrrolidine-1-sulfonamide	['N-methyl-N-[1-(pyridin-3-yl)ethyl]pyrrolidine-1-sulfonamide']	269.119798	1.3602900000000002	positive	enamdisc	pluskal_enamine_5008_M19_id
KRDQYTOGFBPZFR-UHFFFAOYSA-N	KRDQYTOGFBPZFR	COCC1(C(=O)O)CCN(C(=O)Nc2cnc(C(F)(F)F)cc2)C1	COCC1(C(=O)O)CCN(C(=O)Nc2cnc(C(F)(F)F)cc2)C1	Z2153580081	['Z2153580081', '3-(methoxymethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]carbamoyl}pyrrolidine-3-carboxylic acid', 'Z2153580081', '3-(methoxymethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]carbamoyl}pyrrolidine-3-carboxylic acid', None]	347.109291	1.62008	both	enamdisc	pluskal_enamine_5008_M19_id
NZRQZGMZFWUHBI-UHFFFAOYSA-N	NZRQZGMZFWUHBI	Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1	Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1	Z2993141691	['Z2993141691', 'N-[(furan-2-yl)methyl]-2-methyl-N-(pyridin-2-yl)-2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', 'Z2993141691', 'N-[(furan-2-yl)methyl]-2-methyl-N-(pyridin-2-yl)-2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', None]	322.142976	2.14435	positive	enamdisc	pluskal_enamine_5008_M19_id
FLEOYDJVXKSQSV-UHFFFAOYSA-N	FLEOYDJVXKSQSV	COCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)o1	COCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)o1	Z166798924	['Z166798924', 'N-(adamantan-1-yl)-5-(methoxymethyl)furan-2-carboxamide', 'Z166798924', 'N-(adamantan-1-yl)-5-(methoxymethyl)furan-2-carboxamide', None]	289.167794	3.0151800000000017	positive	enamdisc	pluskal_enamine_5008_M20_id
BDHXRFYFSVHXFR-UHFFFAOYSA-N	BDHXRFYFSVHXFR	O=C(NCc1noc2c1CCCC2)N1CCOC(CCc2ccccc2)C1	O=C(NCc1noc2c1CCCC2)N1CCOC(CCc2ccccc2)C1	2-(2-phenylethyl)-N-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methyl]morpholine-4-carboxamide	['2-(2-phenylethyl)-N-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methyl]morpholine-4-carboxamide']	369.205242	2.877760000000001	both	enamdisc	pluskal_enamine_5008_M20_id
FBUFMLKBCPJARI-UHFFFAOYSA-N	FBUFMLKBCPJARI	CC1CN(C(=O)NCc2nc(N3CCOCC3)ccc2)C(C)CO1	CC1CN(C(=O)NCc2nc(N3CCOCC3)ccc2)C(C)CO1	AKOS033572012	['AKOS033572012', '2,5-dimethyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}morpholine-4-carboxamide', 'AKOS033572012', '2,5-dimethyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}morpholine-4-carboxamide', None]	334.200491	0.8016800000000006	positive	enamdisc	pluskal_enamine_5008_M20_id
FBYNIJYJPWKVDJ-UHFFFAOYSA-N	FBYNIJYJPWKVDJ	OC1(c2nc(Cc3ccccc3)no2)CCc2ccccc2C1	OC1(c2nc(Cc3ccccc3)no2)CCc2ccccc2C1	Z2041371292	['Z2041371292', '2-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-ol', 'Z2041371292', '2-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-ol', None]	306.136828	2.763350000000001	missing	enamdisc	pluskal_enamine_5008_M20_id
ZCVYPZPTAHPRQD-UHFFFAOYSA-N	ZCVYPZPTAHPRQD	CCOc1c(OC)cc(CNc2nn3nc(C)nc3cc2)cc1Cl	CCOc1c(OC)cc(CNc2nn3nc(C)nc3cc2)cc1Cl	N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-amine	['N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-amine']	347.114902	1.47646	both	enamdisc	pluskal_enamine_5008_M20_id
IRKOUQPHMWOUTN-UHFFFAOYSA-N	IRKOUQPHMWOUTN	Cc1cc(C(=O)N2CCCC(c3nc(-c4cc(F)ccc4)no3)C2)c2[nH]ncc2c1	Cc1cc(C(=O)N2CCCC(c3nc(-c4cc(F)ccc4)no3)C2)c2[nH]ncc2c1	Z1023506738	['Z1023506738', '7-{3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-5-methyl-2H-indazole', 'Z1023506738', '7-{3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-5-methyl-2H-indazole', None]	405.160103	3.1076500000000014	positive	enamdisc	pluskal_enamine_5008_M20_id
ZYTOOWWICVIPRA-UHFFFAOYSA-N	ZYTOOWWICVIPRA	CC(C)CCc1noc(CNC2C(=O)NCC23CCOCC3)n1	CC(C)CCc1noc(CNC2C(=O)NCC23CCOCC3)n1	AKOS034091280	['AKOS034091280', 'Z2954704887', '4-[[3-(3-Methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-8-oxa-2-azaspiro[4.5]decan-3-one', '4-({[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-8-oxa-2-azaspiro[4.5]decan-3-one', 'AKOS034091280', '4-({[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-8-oxa-2-azaspiro[4.5]decan-3-one', None]	322.200491	0.93358	positive	enamdisc	pluskal_enamine_5008_M20_id
WPFMYIIYVGGQOQ-UHFFFAOYSA-N	WPFMYIIYVGGQOQ	N#CC1(CC(=O)N2CCC(Nc3ccccc3)C2)CC1	N#CC1(CC(=O)N2CCC(Nc3ccccc3)C2)CC1	Z2220234278	['Z2220234278', '1-{2-oxo-2-[3-(phenylamino)pyrrolidin-1-yl]ethyl}cyclopropane-1-carbonitrile', 'Z2220234278', '1-{2-oxo-2-[3-(phenylamino)pyrrolidin-1-yl]ethyl}cyclopropane-1-carbonitrile', None]	269.152812	2.01267	both	enamdisc	pluskal_enamine_5008_M20_id
GDQSMAPCWDZTBH-UHFFFAOYSA-N	GDQSMAPCWDZTBH	CC1CC(C)CC2(C1)NC(=O)N(CC(=O)NC(C)C(O)c1ccc(F)cc1)C2=O	CC1CC(C)CC2(C1)NC(=O)N(CC(=O)NC(C)C(O)c1ccc(F)cc1)C2=O	Z1522310892	['Z1522310892', '2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide', 'Z1522310892', '2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide', None]	405.206385	2.05579	both	enamdisc	pluskal_enamine_5008_M21_id
WPAYTRCJSADZEU-UHFFFAOYSA-N	WPAYTRCJSADZEU	CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1	CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1	2-(1-methanesulfonylpiperidin-4-yl)-1,3-thiazole-5-carboxylic acid	['2-(1-methanesulfonylpiperidin-4-yl)-1,3-thiazole-5-carboxylic acid']	290.039499	0.8708800000000001	both	enamdisc	pluskal_enamine_5008_M21_id
OVPXGOFGOIKGCK-UHFFFAOYSA-N	OVPXGOFGOIKGCK	COC(=O)CC(NS(C)(=O)=O)c1ccc(Br)cc1	COC(=O)CC(NS(C)(=O)=O)c1ccc(Br)cc1	1323733-30-7	"['1323733-30-7'
 'methyl 3-(4-bromophenyl)-3-(methanesulfonamido)propanoate'
 'EN300-6497633' 'methyl 3-(4-bromophenyl)-3-methanesulfonamidopropanoate'
 'Z132976628']"	334.982691	1.54779	negative	enamdisc	pluskal_enamine_5008_M21_id
BGKAHDMWFVZXFB-UHFFFAOYSA-N	BGKAHDMWFVZXFB	Cc1nc(NCC2CC3C=CC2CC3)cc2nncn12	Cc1nc(NCC2CC3C=CC2CC3)cc2nncn12	AKOS032264286	['AKOS032264286', 'Z2370540213', 'N-({bicyclo[2.2.2]oct-5-en-2-yl}methyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-amine', 'AKOS032264286', 'N-({bicyclo[2.2.2]oct-5-en-2-yl}methyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-amine', None]	269.164046	1.7973899999999998	positive	enamdisc	pluskal_enamine_5008_M21_id
PNTXBZYAFODZSU-UHFFFAOYSA-N	PNTXBZYAFODZSU	O=C(NCc1c2[nH]ccc2ccc1)N1CCC2(C1)OCc1ccccc12	O=C(NCc1c2[nH]ccc2ccc1)N1CCC2(C1)OCc1ccccc12	Z1802949984	"['Z1802949984', ""N-[(1H-indol-7-yl)methyl]-3H-spiro[2-benzofuran-1,3'-pyrrolidine]-1'-carboxamide"", 'Z1802949984', ""N-[(1H-indol-7-yl)methyl]-3H-spiro[2-benzofuran-1,3'-pyrrolidine]-1'-carboxamide"", None]"	347.163377	2.9163500000000013	both	enamdisc	pluskal_enamine_5008_M21_id
CRFRSGLUNWOSKC-UHFFFAOYSA-N	CRFRSGLUNWOSKC	CC(C)c1nc(CN2CCN(CCN3CCNC3=O)CC2)no1	CC(C)c1nc(CN2CCN(CCN3CCNC3=O)CC2)no1	Z1103069497	['Z1103069497', '1-[2-(4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazin-1-yl)ethyl]imidazolidin-2-one', 'Z1103069497', '1-[2-(4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazin-1-yl)ethyl]imidazolidin-2-one', None]	322.211724	0.2263800000000014	positive	enamdisc	pluskal_enamine_5008_M21_id
BSMFJUUKBOIZLF-UHFFFAOYSA-N	BSMFJUUKBOIZLF	Cc1cc(C(=O)Nc2cnc(-n3ccnc3C)cc2)c(C)cc1	Cc1cc(C(=O)Nc2cnc(-n3ccnc3C)cc2)c(C)cc1	Z431703326	['Z431703326', '2,5-dimethyl-N-[6-(2-methyl-1H-imidazol-1-yl)pyridin-3-yl]benzamide', 'Z431703326', '2,5-dimethyl-N-[6-(2-methyl-1H-imidazol-1-yl)pyridin-3-yl]benzamide', None]	306.148061	2.655400000000001	both	enamdisc	pluskal_enamine_5008_M21_id
RTSFOSAJWIXIMK-UHFFFAOYSA-N	RTSFOSAJWIXIMK	Cc1c(C(=O)NC2CCN(C(=O)C(c3ccccc3)N(C)C)CC2)cco1	Cc1c(C(=O)NC2CCN(C(=O)C(c3ccccc3)N(C)C)CC2)cco1	AKOS033020077	['AKOS033020077', 'Z1069859926', 'N-{1-[2-(dimethylamino)-2-phenylacetyl]piperidin-4-yl}-2-methylfuran-3-carboxamide', 'AKOS033020077', 'N-{1-[2-(dimethylamino)-2-phenylacetyl]piperidin-4-yl}-2-methylfuran-3-carboxamide', None]	369.205242	2.44759	positive	enamdisc	pluskal_enamine_5008_M21_id
HOQITTSQVCMCHR-UHFFFAOYSA-N	HOQITTSQVCMCHR	O=C(NCC1COc2ccccc2O1)NC1CCC(O)CC1	O=C(NCC1COc2ccccc2O1)NC1CCC(O)CC1	Z1505721612	['Z1505721612', '1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-hydroxycyclohexyl)urea', '1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-[(1r,4r)-4-hydroxycyclohexyl]urea', 'Z1505721612', '1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-[(1r,4r)-4-hydroxycyclohexyl]urea', None]	306.157957	0.5042799999999995	both	enamdisc	pluskal_enamine_5008_M22_id
WUYNQWGDFSQRNB-UHFFFAOYSA-N	WUYNQWGDFSQRNB	OC1CCC(Nc2ncc(Br)cc2)CC1	OC1CCC(Nc2ncc(Br)cc2)CC1	(1r,4r)-4-((5-bromopyridin-2-yl)amino)cyclohexanol	['(1r,4r)-4-((5-bromopyridin-2-yl)amino)cyclohexanol', 'Z1508068312', '1374144-08-7', '(1r,4r)-4-[(5-bromopyridin-2-yl)amino]cyclohexan-1-ol', '(1r,4r)-4-((5-bromopyridin-2-yl)amino)cyclohexanol', '(1r,4r)-4-[(5-bromopyridin-2-yl)amino]cyclohexan-1-ol', None]	270.036775	2.17889	positive	enamdisc	pluskal_enamine_5008_M22_id
BJRVUCIFKIUPEW-UHFFFAOYSA-N	BJRVUCIFKIUPEW	Cn1cc(C(=O)Nc2ncc(N3CCOCC3)cc2)c(C2CCCCC2)n1	Cn1cc(C(=O)Nc2ncc(N3CCOCC3)cc2)c(C2CCCCC2)n1	Z1030147940	['Z1030147940', '3-cyclohexyl-1-methyl-N-[5-(morpholin-4-yl)pyridin-2-yl]-1H-pyrazole-4-carboxamide', 'Z1030147940', '3-cyclohexyl-1-methyl-N-[5-(morpholin-4-yl)pyridin-2-yl]-1H-pyrazole-4-carboxamide', None]	369.216475	2.0810599999999995	positive	enamdisc	pluskal_enamine_5008_M22_id
QRUDOMTVADXCNG-NSHDSACASA-N	QRUDOMTVADXCNG	CC(Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1	C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1	Z1983589389	['Z1983589389', '(2S)-2-(4-bromophenoxy)-N-{1-[(cyclopropylcarbamoyl)methyl]-1H-pyrazol-4-yl}propanamide', 'Z1983589389', '(2S)-2-(4-bromophenoxy)-N-{1-[(cyclopropylcarbamoyl)methyl]-1H-pyrazol-4-yl}propanamide', None]	406.064053	1.4871799999999995	both	enamdisc	pluskal_enamine_5008_M22_id
KDNVTHRBVNGHEX-UHFFFAOYSA-N	KDNVTHRBVNGHEX	COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1	COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1	6-(2-methoxy-5-methylbenzenesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one	['6-(2-methoxy-5-methylbenzenesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one']	335.093977	0.9992599999999996	both	enamdisc	pluskal_enamine_5008_M22_id
PNBPAAQUZUBGQE-UHFFFAOYSA-N	PNBPAAQUZUBGQE	CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1	CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1	AKOS033100053	['AKOS033100053', 'Z1140032281', 'N-(3-methyl-3-phenylcyclobutyl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide', 'AKOS033100053', 'N-(3-methyl-3-phenylcyclobutyl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide', None]	347.17461	2.14187	both	enamdisc	pluskal_enamine_5008_M22_id
UZBMYIDQVRNGMY-UHFFFAOYSA-N	UZBMYIDQVRNGMY	N#Cc1cc(C(=O)Nc2cccc(-c3n[nH]nn3)c2)ccc1	N#Cc1cc(C(=O)Nc2cccc(-c3n[nH]nn3)c2)ccc1	3-Cyano-N-[3-(1H-tetrazol-5-yl)-phenyl]-benzamide	['3-Cyano-N-[3-(1H-tetrazol-5-yl)-phenyl]-benzamide', 'CHEMBL2031554', 'SCHEMBL15094758', 'UZBMYIDQVRNGMY-UHFFFAOYSA-N', '3-cyano-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide', 'Z28081735', '3-cyano-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide', '3-Cyano-N-[3-(1H-tetrazol-5-yl)-phenyl]-benzamide', '3-cyano-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide', None]	290.091609	1.1206299999999998	both	enamdisc	pluskal_enamine_5008_M22_id
YULSXGURZDEPKS-UHFFFAOYSA-N	YULSXGURZDEPKS	CC1(C)CCC(c2nc(-c3ncc(Br)cc3)no2)O1	CC1(C)CCC(c2nc(-c3ncc(Br)cc3)no2)O1	Z2159225539	['Z2159225539', '3-(5-Bromopyridin-2-yl)-5-(5,5-dimethyloxolan-2-yl)-1,2,4-oxadiazole', '5-bromo-2-[5-(5,5-dimethyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]pyridine', 'Z2159225539', '5-bromo-2-[5-(5,5-dimethyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]pyridine', None]	323.026939	3.0894700000000013	positive	enamdisc	pluskal_enamine_5008_M22_id
LIZKMAOYWROODH-VXGBXAGGSA-N	LIZKMAOYWROODH	Cn1ncc(Cl)c1C(=O)NC1Cc2ccccc2C1N	Cn1ncc(Cl)c1C(=O)N[C@@H]1Cc2ccccc2[C@H]1N	Z2931992973	['Z2931992973', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-chloro-1-methyl-1H-pyrazole-5-carboxamide', 'Z2931992973', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-chloro-1-methyl-1H-pyrazole-5-carboxamide', None]	290.093439	1.26387	positive	enamdisc	pluskal_enamine_5008_N3_id
UASAAFPSGMBKHN-VIFPVBQESA-N	UASAAFPSGMBKHN	CC(NC(=O)c1ccnc2ccnn12)c1cnc(C(F)(F)F)cc1	C[C@H](NC(=O)c1ccnc2ccnn12)c1cnc(C(F)(F)F)cc1	Z3336491330	['Z3336491330', 'N-[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide', 'Z3336491330', 'N-[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide', None]	335.099395	2.2557600000000004	positive	enamdisc	pluskal_enamine_5008_N3_id
LVKCUQHFGGNJHQ-UHFFFAOYSA-N	LVKCUQHFGGNJHQ	COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O	COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O	AKOS034725509	"['AKOS034725509' 'Z953545982'
 '1-(2-methoxyphenyl)-N-[(4-methylmorpholin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide']"	347.184506	-0.3481199999999984	positive	enamdisc	pluskal_enamine_5008_N3_id
DBIGNMSMSZKBGD-UHFFFAOYSA-N	DBIGNMSMSZKBGD	CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1	CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1	AKOS025558657	['AKOS025558657', 'Z1445596414', '3-[2-(cyclopent-2-en-1-yl)acetamido]-5-methanesulfonylbenzoic acid', 'AKOS025558657', '3-[2-(cyclopent-2-en-1-yl)acetamido]-5-methanesulfonylbenzoic acid', None]	323.082744	1.53977	both	enamdisc	pluskal_enamine_5008_N3_id
GQXMOGUWACXTLK-UHFFFAOYSA-N	GQXMOGUWACXTLK	CC(C(=O)NC1CC1)N1CCN(CCc2nc(-c3ccccc3)no2)CC1	CC(C(=O)NC1CC1)N1CCN(CCc2nc(-c3ccccc3)no2)CC1	AKOS033163232	['AKOS033163232', 'Z1203861608', 'N-cyclopropyl-2-{4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl}propanamide', 'AKOS033163232', 'N-cyclopropyl-2-{4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl}propanamide', None]	369.216475	1.1290700000000005	positive	enamdisc	pluskal_enamine_5008_N3_id
CCODHYRYGUDFPQ-UHFFFAOYSA-N	CCODHYRYGUDFPQ	O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1	O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1	Z1134919876	['Z1134919876', '1-phenyl-N-{4-[(pyridin-4-yl)methoxy]phenyl}-1H-pyrazole-4-sulfonamide', 'Z1134919876', '1-phenyl-N-{4-[(pyridin-4-yl)methoxy]phenyl}-1H-pyrazole-4-sulfonamide', None]	406.109961	2.4513500000000006	both	enamdisc	pluskal_enamine_5008_N3_id
PVVXMVJYIHZNBU-UHFFFAOYSA-N	PVVXMVJYIHZNBU	NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC1CCCC1	NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC1CCCC1	AKOS034085219	['AKOS034085219', 'cyclopentyl N-(1-carbamoyl-1-hydroxy-3-phenylpropan-2-yl)carbamate', 'AKOS034085219', 'cyclopentyl N-(1-carbamoyl-1-hydroxy-3-phenylpropan-2-yl)carbamate', None]	306.157957	1.0579899999999989	both	enamdisc	pluskal_enamine_5008_N3_id
AVHBHJKAHIUGHB-UHFFFAOYSA-N	AVHBHJKAHIUGHB	O=C(NCC1(C(=O)O)CCOCC1)c1cscn1	O=C(NCC1(C(=O)O)CCOCC1)c1cscn1	AKOS026390118	['AKOS026390118', '4-{[(1,3-thiazol-4-yl)formamido]methyl}oxane-4-carboxylic acid', 'AKOS026390118', '4-{[(1,3-thiazol-4-yl)formamido]methyl}oxane-4-carboxylic acid', None]	270.067428	0.6995899999999997	both	enamdisc	pluskal_enamine_5008_N3_id
KAMOZJFWUBTYBZ-UHFFFAOYSA-N	KAMOZJFWUBTYBZ	COCC1(O)CCN(C(=O)c2c(F)ccc(C(F)(F)F)c2)CC1	COCC1(O)CCN(C(=O)c2c(F)ccc(C(F)(F)F)c2)CC1	1-[2-fluoro-5-(trifluoromethyl)benzoyl]-4-(methoxymethyl)piperidin-4-ol	['1-[2-fluoro-5-(trifluoromethyl)benzoyl]-4-(methoxymethyl)piperidin-4-ol']	335.114456	2.348580000000001	positive	enamdisc	pluskal_enamine_5008_N4_id
FQDVDTBOLDQAOG-UHFFFAOYSA-N	FQDVDTBOLDQAOG	CN1CCN(c2cc(N3CCOC4(CCCOC4)C3)ncn2)CC1=O	CN1CCN(c2cc(N3CCOC4(CCCOC4)C3)ncn2)CC1=O	Z2094116146	['Z2094116146', '4-(6-{1,8-dioxa-4-azaspiro[5.5]undecan-4-yl}pyrimidin-4-yl)-1-methylpiperazin-2-one', 'Z2094116146', '4-(6-{1,8-dioxa-4-azaspiro[5.5]undecan-4-yl}pyrimidin-4-yl)-1-methylpiperazin-2-one', None]	347.19574	-0.6204199999999975	positive	enamdisc	pluskal_enamine_5008_N4_id
URVJHGTWEZUMBA-UHFFFAOYSA-N	URVJHGTWEZUMBA	CCOc1ccccc1NC(=O)c1cn(CC(=O)O)nn1	CCOc1ccccc1NC(=O)c1cn(CC(=O)O)nn1	AKOS015635029	['AKOS015635029', 'Z1271862334', '2-[4-[(2-ethoxyphenyl)carbamoyl]triazol-1-yl]acetic acid', '2-{4-[(2-ethoxyphenyl)carbamoyl]-1H-1,2,3-triazol-1-yl}acetic acid', 'AKOS015635029', '2-{4-[(2-ethoxyphenyl)carbamoyl]-1H-1,2,3-triazol-1-yl}acetic acid', None]	290.101505	0.1159699999999994	both	enamdisc	pluskal_enamine_5008_N4_id
DFJWFFPHSNREQC-UHFFFAOYSA-N	DFJWFFPHSNREQC	O=C(c1cc(Nc2ncccn2)ccc1)N1CC(O)C1	O=C(c1cc(Nc2ncccn2)ccc1)N1CC(O)C1	Z1440445895	['Z1440445895', '1-{3-[(pyrimidin-2-yl)amino]benzoyl}azetidin-3-ol', 'Z1440445895', '1-{3-[(pyrimidin-2-yl)amino]benzoyl}azetidin-3-ol', None]	270.111676	0.2209699999999999	positive	enamdisc	pluskal_enamine_5008_N4_id
DFWJTISEQCUZBP-UHFFFAOYSA-N	DFWJTISEQCUZBP	CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO	CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO	Z1747901362	['Z1747901362', '3-(2-bromophenoxy)-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]propan-1-one', 'Z1747901362', '3-(2-bromophenoxy)-1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]propan-1-one', None]	370.089205	1.28059	positive	enamdisc	pluskal_enamine_5008_N4_id
ZWXUJWXKCUYOIV-UHFFFAOYSA-N	ZWXUJWXKCUYOIV	CC(C)CC(CN(C)C(=O)c1c(Cl)cncc1)NC(=O)c1c(Cl)cncc1	CC(C)CC(CN(C)C(=O)c1c(Cl)cncc1)NC(=O)c1c(Cl)cncc1	Z1535302285	['Z1535302285', '3-chloro-N-{1-[1-(3-chloropyridin-4-yl)-N-methylformamido]-4-methylpentan-2-yl}pyridine-4-carboxamide', 'Z1535302285', '3-chloro-N-{1-[1-(3-chloropyridin-4-yl)-N-methylformamido]-4-methylpentan-2-yl}pyridine-4-carboxamide', None]	408.111981	3.5906800000000025	both	enamdisc	pluskal_enamine_5008_N4_id
MMBBDQAXMKOMMO-QAPCUYQASA-N	MMBBDQAXMKOMMO	O=C(NC1CCC2(CCOCC2)CC1)C12CCCC1NCC2	O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2	Z2825341009	['Z2825341009', 'rac-(3aR,6aS)-N-{3-oxaspiro[5.5]undecan-9-yl}-octahydrocyclopenta[b]pyrrole-3a-carboxamide', 'Z2825341009', 'rac-(3aR,6aS)-N-{3-oxaspiro[5.5]undecan-9-yl}-octahydrocyclopenta[b]pyrrole-3a-carboxamide', None]	306.230728	2.3742	positive	enamdisc	pluskal_enamine_5008_N4_id
NUMLFIHVWGYIIJ-UHFFFAOYSA-N	NUMLFIHVWGYIIJ	Cn1ccc2c(C(=O)Nc3c(-c4nccs4)[nH]nc3)cccc21	Cn1ccc2c(C(=O)Nc3c(-c4nccs4)[nH]nc3)cccc21	Z1894117946	['Z1894117946', '1-methyl-N-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-1H-indole-4-carboxamide', 'Z1894117946', '1-methyl-N-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-1H-indole-4-carboxamide', None]	323.084081	2.03344	positive	enamdisc	pluskal_enamine_5008_N4_id
GYZBFBOVOPQINX-UHFFFAOYSA-N	GYZBFBOVOPQINX	Cc1csc(-c2ccc(NC(=O)N3CCC(F)(F)C3)cc2)n1	Cc1csc(-c2ccc(NC(=O)N3CCC(F)(F)C3)cc2)n1	3,3-difluoro-N-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]pyrrolidine-1-carboxamide	['3,3-difluoro-N-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]pyrrolidine-1-carboxamide']	323.09039	3.1760800000000016	both	enamdisc	pluskal_enamine_5008_N5_id
KGZKKRZSIWLJLQ-UHFFFAOYSA-N	KGZKKRZSIWLJLQ	Cc1nnc(SC(C(=O)NC(C)C)c2ccccc2)s1	Cc1nnc(SC(C(=O)NC(C)C)c2ccccc2)s1	Z58301327	['Z58301327', '2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-N-(propan-2-yl)acetamide', 'Z58301327', '2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-N-(propan-2-yl)acetamide', None]	307.081304	2.987090000000001	both	enamdisc	pluskal_enamine_5008_N5_id
DVEZXVNYJVWIJA-UHFFFAOYSA-N	DVEZXVNYJVWIJA	Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1	Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1	Z1802347338	['Z1802347338', 'N-[(2-fluoro-5-methylphenyl)methyl]-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine', 'Z1802347338', 'N-[(2-fluoro-5-methylphenyl)methyl]-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine', None]	270.128075	2.35278	positive	enamdisc	pluskal_enamine_5008_N5_id
ZJFVQUBGJINIAQ-UHFFFAOYSA-N	ZJFVQUBGJINIAQ	Cn1cnc2c1ccc(C(=O)NS(=O)(=O)CC1CCCCC1)c2	Cn1cnc2c1ccc(C(=O)NS(=O)(=O)CC1CCCCC1)c2	Z1609381481	['Z1609381481', 'N-cyclohexylmethanesulfonyl-1-methyl-1H-1,3-benzodiazole-5-carboxamide', 'Z1609381481', 'N-cyclohexylmethanesulfonyl-1-methyl-1H-1,3-benzodiazole-5-carboxamide', None]	335.130363	1.7300699999999996	both	enamdisc	pluskal_enamine_5008_N5_id
NAUZVXHNQWDMPM-UHFFFAOYSA-N	NAUZVXHNQWDMPM	O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1	O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1	Z2004435248	['Z2004435248', '1-[2-(difluoromethoxy)benzoyl]-2-[3-(oxan-4-yl)azetidine-1-carbonyl]pyrrolidine', 'Z2004435248', '1-[2-(difluoromethoxy)benzoyl]-2-[3-(oxan-4-yl)azetidine-1-carbonyl]pyrrolidine', None]	408.186064	2.2604800000000003	positive	enamdisc	pluskal_enamine_5008_N5_id
NERRYEOEQUPANI-UHFFFAOYSA-N	NERRYEOEQUPANI	COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1	COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1	Z3139611042	['Z3139611042', '4-(2-methoxyethyl)-3-(1-methyl-1H-pyrazol-5-yl)-5-{octahydropyrazino[2,1-c][1,4]oxazin-8-yl}-4H-1,2,4-triazole', 'Z3139611042', '4-(2-methoxyethyl)-3-(1-methyl-1H-pyrazol-5-yl)-5-{octahydropyrazino[2,1-c][1,4]oxazin-8-yl}-4H-1,2,4-triazole', None]	347.206973	-0.9148299999999968	positive	enamdisc	pluskal_enamine_5008_N5_id
NQGAIXRVGODIPT-UHFFFAOYSA-N	NQGAIXRVGODIPT	CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1	CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1	Z605298392	['Z605298392', '2-(2,6-dimethylmorpholine-4-carbonyl)-4-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine', 'Z605298392', '2-(2,6-dimethylmorpholine-4-carbonyl)-4-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine', None]	370.152872	1.4254699999999998	positive	enamdisc	pluskal_enamine_5008_N5_id
HVBOCAHPDVBILF-UHFFFAOYSA-N	HVBOCAHPDVBILF	CCc1nsc(N2CCC(Oc3ccccn3)CC2)n1	CCc1nsc(N2CCC(Oc3ccccn3)CC2)n1	2-{[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]oxy}pyridine	['2-{[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]oxy}pyridine']	290.120132	1.64557	positive	enamdisc	pluskal_enamine_5008_N5_id
BNTJZGQABNNCAO-UHFFFAOYSA-N	BNTJZGQABNNCAO	Cc1ccc(CNC(=O)NC2CCC3(CCOCC3)CC2)c(=O)n1C	Cc1ccc(CNC(=O)NC2CCC3(CCOCC3)CC2)c(=O)n1C	Z1905624459	['Z1905624459', '3-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-1-{3-oxaspiro[5.5]undecan-9-yl}urea', 'Z1905624459', '3-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-1-{3-oxaspiro[5.5]undecan-9-yl}urea', None]	347.220892	3.0227900000000014	both	enamdisc	pluskal_enamine_5008_N6_id
UTUCDMBDSZIJKW-UHFFFAOYSA-N	UTUCDMBDSZIJKW	COc1cc2c(cc1)c(=O)n(CC(=O)N1CCN(C(=O)C3CC3)CC1)cn2	COc1cc2c(cc1)c(=O)n(CC(=O)N1CCN(C(=O)C3CC3)CC1)cn2	AKOS033424113	['AKOS033424113', 'Z1554248393', '3-[2-(4-cyclopropanecarbonylpiperazin-1-yl)-2-oxoethyl]-7-methoxy-3,4-dihydroquinazolin-4-one', 'AKOS033424113', '3-[2-(4-cyclopropanecarbonylpiperazin-1-yl)-2-oxoethyl]-7-methoxy-3,4-dihydroquinazolin-4-one', None]	370.164105	0.4949599999999996	both	enamdisc	pluskal_enamine_5008_N6_id
QQFHGIPJRAGQAD-UHFFFAOYSA-N	QQFHGIPJRAGQAD	COc1c(C)ccc(C(=O)N2CCN(C(=O)c3nn4c(C)cc(C)nc4n3)CC2)c1	COc1c(C)ccc(C(=O)N2CCN(C(=O)c3nn4c(C)cc(C)nc4n3)CC2)c1	1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-(3-methoxy-4-methylbenzoyl)piperazine	['1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-(3-methoxy-4-methylbenzoyl)piperazine']	408.190989	0.7061899999999997	positive	enamdisc	pluskal_enamine_5008_N6_id
MVBPBFXBEODDHO-UHFFFAOYSA-N	MVBPBFXBEODDHO	Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1	Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1	Z1673721132	['Z1673721132', '{1-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzenesulfonyl]pyrrolidin-3-yl}methanol', 'Z1673721132', '{1-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzenesulfonyl]pyrrolidin-3-yl}methanol', None]	323.10521	-0.6080299999999994	both	enamdisc	pluskal_enamine_5008_N6_id
XGQQGFKINSKUIG-UHFFFAOYSA-N	XGQQGFKINSKUIG	CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1	CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1	Z3498337289	['Z3498337289', '2-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidin-4-amine', 'Z3498337289', '2-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidin-4-amine', None]	270.184447	1.95357	positive	enamdisc	pluskal_enamine_5008_N6_id
AASIYTPJJXHZJS-UHFFFAOYSA-N	AASIYTPJJXHZJS	Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1	Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1	Z2069124870	['Z2069124870', '1-[(1,4-dimethyl-1H-pyrazol-5-yl)sulfonyl]-4-(4-methylpyridin-2-yl)piperazine', 'Z2069124870', '1-[(1,4-dimethyl-1H-pyrazol-5-yl)sulfonyl]-4-(4-methylpyridin-2-yl)piperazine', None]	335.141596	0.3448000000000002	positive	enamdisc	pluskal_enamine_5008_N6_id
PDZFMKYSOKTQMX-UHFFFAOYSA-N	PDZFMKYSOKTQMX	CC(C)SCCNC(=O)Nc1nccc(C(F)(F)F)c1	CC(C)SCCNC(=O)Nc1nccc(C(F)(F)F)c1	3-[2-(propan-2-ylsulfanyl)ethyl]-1-[4-(trifluoromethyl)pyridin-2-yl]urea	['3-[2-(propan-2-ylsulfanyl)ethyl]-1-[4-(trifluoromethyl)pyridin-2-yl]urea']	307.096618	2.92818	both	enamdisc	pluskal_enamine_5008_N6_id
DCPOWYLJNDCFKJ-UHFFFAOYSA-N	DCPOWYLJNDCFKJ	COC1(CNC(=O)N2CCS(=O)(=O)CC2C)CCC1	COC1(CNC(=O)N2CCS(=O)(=O)CC2C)CCC1	Z1628217435	['Z1628217435', 'N-[(1-methoxycyclobutyl)methyl]-3-methyl-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', 'Z1628217435', 'N-[(1-methoxycyclobutyl)methyl]-3-methyl-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', None]	290.130028	0.3840000000000008	both	enamdisc	pluskal_enamine_5008_N6_id
QZWHJKKGHRWOMF-UHFFFAOYSA-N	QZWHJKKGHRWOMF	CC(C(=O)Nc1cc2c(cc1)OCO2)N1CCCC(O)(C(N)=O)C1	CC(C(=O)Nc1cc2c(cc1)OCO2)N1CCCC(O)(C(N)=O)C1	Z2058589095	['Z2058589095', '1-[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl]-3-hydroxypiperidine-3-carboxamide', '1-{1-[(1,3-dioxaindan-5-yl)carbamoyl]ethyl}-3-hydroxypiperidine-3-carboxamide', 'Z2058589095', '1-{1-[(1,3-dioxaindan-5-yl)carbamoyl]ethyl}-3-hydroxypiperidine-3-carboxamide', None]	335.148121	-1.2509299999999983	both	enamdisc	pluskal_enamine_5008_N7_id
PEVRWLUQOADHPA-UHFFFAOYSA-N	PEVRWLUQOADHPA	O=C(c1cc(-n2ccnn2)cnc1)N1CCCc2c1cc(F)cc2	O=C(c1cc(-n2ccnn2)cnc1)N1CCCc2c1cc(F)cc2	Z2017004982	['Z2017004982', '7-fluoro-1-[5-(1H-1,2,3-triazol-1-yl)pyridine-3-carbonyl]-1,2,3,4-tetrahydroquinoline', 'Z2017004982', '7-fluoro-1-[5-(1H-1,2,3-triazol-1-yl)pyridine-3-carbonyl]-1,2,3,4-tetrahydroquinoline', None]	323.118238	1.71436	both	enamdisc	pluskal_enamine_5008_N7_id
XINWRWXVSMGBLY-UHFFFAOYSA-N	XINWRWXVSMGBLY	CCN1CCC(CNc2ncnc3ccccc23)CC1	CCN1CCC(CNc2ncnc3ccccc23)CC1	AKOS010827666	"['AKOS010827666' 'N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-4-amine'
 'Z826943764']"	270.184447	1.96457	both	enamdisc	pluskal_enamine_5008_N7_id
GPVJZFCUQIQGDI-UHFFFAOYSA-N	GPVJZFCUQIQGDI	CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)N2CCc3c2ccc(F)c3)s1	CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)N2CCc3c2ccc(F)c3)s1	Z2010444296	['Z2010444296', 'N-(2-{5-[(5-fluoro-2,3-dihydro-1H-indol-1-yl)sulfonyl]thiophen-2-yl}ethyl)-2,2-dimethylpropanamide', 'Z2010444296', 'N-(2-{5-[(5-fluoro-2,3-dihydro-1H-indol-1-yl)sulfonyl]thiophen-2-yl}ethyl)-2,2-dimethylpropanamide', None]	410.113413	2.7453600000000016	both	enamdisc	pluskal_enamine_5008_N7_id
YAMUPCPPHKTVHP-UHFFFAOYSA-N	YAMUPCPPHKTVHP	Cn1c(=O)[nH]c2c1cc(C(=O)NC1CCN(C(=O)C3CCCCC3)C1)cc2	Cn1c(=O)[nH]c2c1cc(C(=O)NC1CCN(C(=O)C3CCCCC3)C1)cc2	Z1498879756	['Z1498879756', 'N-(1-cyclohexanecarbonylpyrrolidin-3-yl)-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z1498879756', 'N-(1-cyclohexanecarbonylpyrrolidin-3-yl)-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	370.200491	2.1943599999999988	both	enamdisc	pluskal_enamine_5008_N7_id
DYAUFQJCNKJSMJ-UHFFFAOYSA-N	DYAUFQJCNKJSMJ	Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1	Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1	Z1023013030	['Z1023013030', '5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide', '3-methyl-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide', 'Z1023013030', '3-methyl-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide', None]	290.135446	1.2226999999999997	both	enamdisc	pluskal_enamine_5008_N7_id
SKXIZKIUPDWQRD-UHFFFAOYSA-N	SKXIZKIUPDWQRD	COc1ccccc1Cn1cnc2c(c(S(C)(=O)=O)nn2C)c1=O	COc1ccccc1Cn1cnc2c(c(S(C)(=O)=O)nn2C)c1=O	3-methanesulfonyl-5-[(2-methoxyphenyl)methyl]-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one	['3-methanesulfonyl-5-[(2-methoxyphenyl)methyl]-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one']	348.089226	0.4367399999999999	positive	enamdisc	pluskal_enamine_5008_N7_id
IWLAEVAIWDMZSZ-UHFFFAOYSA-N	IWLAEVAIWDMZSZ	CCc1c(C)cc(C(=O)N2CCN3C(=O)NC(=O)C3C2)s1	CCc1c(C)cc(C(=O)N2CCN3C(=O)NC(=O)C3C2)s1	Z1342135266	['Z1342135266', '7-(5-ethyl-4-methylthiophene-2-carbonyl)-octahydroimidazo[1,5-a]pyrazine-1,3-dione', 'Z1342135266', '7-(5-ethyl-4-methylthiophene-2-carbonyl)-octahydroimidazo[1,5-a]pyrazine-1,3-dione', None]	307.099062	0.8309899999999999	positive	enamdisc	pluskal_enamine_5008_N7_id
FBSWJAZDZNTQHB-UHFFFAOYSA-N	FBSWJAZDZNTQHB	CC(C)(N)c1nc(-c2ccc(Br)o2)no1	CC(C)(N)c1nc(-c2ccc(Br)o2)no1	2-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine	['2-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine']	270.995639	1.85117	positive	enamdisc	pluskal_enamine_5008_N8_id
WFXZLCRRZBTPSI-UHFFFAOYSA-N	WFXZLCRRZBTPSI	Cc1nc(C(=O)NC2CCN(c3nccs3)CC2)nn1-c1ccccc1C(C)C	Cc1nc(C(=O)NC2CCN(c3nccs3)CC2)nn1-c1ccccc1C(C)C	Z1985556211	['Z1985556211', '5-methyl-1-[2-(propan-2-yl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxamide', 'Z1985556211', '5-methyl-1-[2-(propan-2-yl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxamide', None]	410.18888	2.8196700000000003	positive	enamdisc	pluskal_enamine_5008_N8_id
DPVKGGREYUAYEK-UHFFFAOYSA-N	DPVKGGREYUAYEK	COc1ccc(OCC(=O)N2CCN3CCCC3C2)cc1	COc1ccc(OCC(=O)N2CCN3CCCC3C2)cc1	AKOS034713971	['AKOS034713971', 'Z933623080', '1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone', '2-(4-methoxyphenoxy)-1-{octahydropyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one', 'AKOS034713971', '2-(4-methoxyphenoxy)-1-{octahydropyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one', None]	290.163043	0.4557800000000007	positive	enamdisc	pluskal_enamine_5008_N8_id
AJSQZMVIZAIVEM-UHFFFAOYSA-N	AJSQZMVIZAIVEM	CCN1CCN(C2CCN(C(=O)Nc3c4[nH]ncc4c(C)cc3)CC2)C1=O	CCN1CCN(C2CCN(C(=O)Nc3c4[nH]ncc4c(C)cc3)CC2)C1=O	AKOS033734197	['AKOS033734197', '4-(3-ethyl-2-oxoimidazolidin-1-yl)-N-(4-methyl-1H-indazol-7-yl)piperidine-1-carboxamide', 'AKOS033734197', '4-(3-ethyl-2-oxoimidazolidin-1-yl)-N-(4-methyl-1H-indazol-7-yl)piperidine-1-carboxamide', None]	370.211724	1.7613800000000004	both	enamdisc	pluskal_enamine_5008_N8_id
VMULOZFWIXXBSV-UHFFFAOYSA-N	VMULOZFWIXXBSV	CC1CC2CCCCC2N1C(=O)c1c2OCCOc2cs1	CC1CC2CCCCC2N1C(=O)c1c2OCCOc2cs1	Z2493524096	['Z2493524096', '2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone', '2-methyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-1H-indole', 'Z2493524096', '2-methyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-1H-indole', None]	307.124215	2.3329700000000004	positive	enamdisc	pluskal_enamine_5008_N8_id
SNTXYQHHAPIIPM-UHFFFAOYSA-N	SNTXYQHHAPIIPM	O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cnccc2)cc1	O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cnccc2)cc1	Z3305298191	['Z3305298191', 'Z3305298203', 'Z3305298233', '4-(pyridin-3-yloxy)-N-[(1s,3s)-3-[(1H-pyrazol-1-yl)methyl]cyclobutyl]benzamide', 'Z3305298191', '4-(pyridin-3-yloxy)-N-[(1s,3s)-3-[(1H-pyrazol-1-yl)methyl]cyclobutyl]benzamide', None]	348.158626	2.2994700000000003	both	enamdisc	pluskal_enamine_5008_N8_id
VNRCURVZBHJKSO-UHFFFAOYSA-N	VNRCURVZBHJKSO	Cc1c(C2CC2)[nH]nc1NC(=O)C1CC12CCS(=O)(=O)CC2	Cc1c(C2CC2)[nH]nc1NC(=O)C1CC12CCS(=O)(=O)CC2	Z2113439720	['Z2113439720', 'N-(3-cyclopropyl-4-methyl-1H-pyrazol-5-yl)-6,6-dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxamide', 'Z2113439720', 'N-(3-cyclopropyl-4-methyl-1H-pyrazol-5-yl)-6,6-dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxamide', None]	323.130363	1.25889	both	enamdisc	pluskal_enamine_5008_N8_id
SNIDXYTWBIGSML-UHFFFAOYSA-N	SNIDXYTWBIGSML	Cc1nc(-n2cc(Cl)cn2)c(CNC(=O)NCC(C)(C)C)cc1	Cc1nc(-n2cc(Cl)cn2)c(CNC(=O)NCC(C)(C)C)cc1	Z1815327289	['Z1815327289', '1-{[2-(4-chloro-1H-pyrazol-1-yl)-6-methylpyridin-3-yl]methyl}-3-(2,2-dimethylpropyl)urea', 'Z1815327289', '1-{[2-(4-chloro-1H-pyrazol-1-yl)-6-methylpyridin-3-yl]methyl}-3-(2,2-dimethylpropyl)urea', None]	335.151288	2.7749900000000016	both	enamdisc	pluskal_enamine_5008_N8_id
NLDNFQYVOPRLDZ-UHFFFAOYSA-N	NLDNFQYVOPRLDZ	CC(NCC1(c2ccc(Cl)cc2)CCOCC1)c1nnnn1C	CC(NCC1(c2ccc(Cl)cc2)CCOCC1)c1nnnn1C	Z1815642932	['Z1815642932', '{[4-(4-chlorophenyl)oxan-4-yl]methyl}[1-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]amine', 'Z1815642932', '{[4-(4-chlorophenyl)oxan-4-yl]methyl}[1-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]amine', None]	335.151288	2.15308	both	enamdisc	pluskal_enamine_5008_N9_id
VMKKODKGAQVGPU-UHFFFAOYSA-N	VMKKODKGAQVGPU	CC(Cc1cc(Cl)ccc1)C(=O)N1CCCN(C(N)=O)CC1	CC(Cc1cc(Cl)ccc1)C(=O)N1CCCN(C(N)=O)CC1	Z1517482612	['Z1517482612', '4-[3-(3-chlorophenyl)-2-methylpropanoyl]-1,4-diazepane-1-carboxamide', 'Z1517482612', '4-[3-(3-chlorophenyl)-2-methylpropanoyl]-1,4-diazepane-1-carboxamide', None]	323.140055	2.07689	both	enamdisc	pluskal_enamine_5008_N9_id
GROPNDXPFIMGIY-UHFFFAOYSA-N	GROPNDXPFIMGIY	CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1	CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1	Z1270816136	['Z1270816136', '4-methyl-2-phenyl-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]sulfonyl}piperazine', 'Z1270816136', '4-methyl-2-phenyl-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]sulfonyl}piperazine', None]	348.161997	1.97868	positive	enamdisc	pluskal_enamine_5008_N9_id
UFMRWIPLGPLYPE-UHFFFAOYSA-N	UFMRWIPLGPLYPE	Cc1noc(C)c1C(C)(C)NC(=O)c1cn(C(C)C)nc1	Cc1noc(C)c1C(C)(C)NC(=O)c1cn(C(C)C)nc1	AKOS033760281	['AKOS033760281', 'Z2095007815', 'N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide', 'N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', 'AKOS033760281', 'N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide', None]	290.174276	2.5151000000000003	both	enamdisc	pluskal_enamine_5008_N9_id
KCIJASCRWLWSOB-PUGIBVIZSA-N	KCIJASCRWLWSOB	COc1ccccc1N1CCC(NC2CC(Cn3cccn3)CC2O)CC1	COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1	rac-(1R,2R)-2-{[1-(2-methoxyphenyl)piperidin-4-yl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol	['rac-(1R,2R)-2-{[1-(2-methoxyphenyl)piperidin-4-yl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol']	370.236876	1.446779999999999	positive	enamdisc	pluskal_enamine_5008_N9_id
RAJCVXJZSOLGCT-UHFFFAOYSA-N	RAJCVXJZSOLGCT	Cc1cc(NC(=O)Cn2cnc3ccccc3c2=O)c(C)cc1	Cc1cc(NC(=O)Cn2cnc3ccccc3c2=O)c(C)cc1	N-(2,5-dimethylphenyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide	['N-(2,5-dimethylphenyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide', 'CBKinase1_003633', 'CBKinase1_016033', 'Oprea1_672318', 'SCHEMBL24554492', 'N-(2,5-dimethylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide', 'AKOS002532640', 'AQ-407/41702160', 'SR-01000267016', 'SR-01000267016-1', 'BRD-K25004538-001-01-7', 'Z27669116', 'N-(2,5-dimethylphenyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide', 'N-(2,5-dimethylphenyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide', 'N-(2,5-dimethylphenyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide', None]	307.132077	2.6334800000000014	both	enamdisc	pluskal_enamine_5008_N9_id
NBVMCQVYYXJIAQ-UHFFFAOYSA-N	NBVMCQVYYXJIAQ	Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1	Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1	AKOS015515696	['AKOS015515696', 'Z1270411760', '3-[(3-chloro-4-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid', '3-[(3-chloro-4-methylphenyl)formamido]-2-hydroxy-2-methylpropanoic acid', 'AKOS015515696', '3-[(3-chloro-4-methylphenyl)formamido]-2-hydroxy-2-methylpropanoic acid', None]	271.061136	1.1043999999999998	both	enamdisc	pluskal_enamine_5008_N9_id
MOLOUINVFRUVJM-UHFFFAOYSA-N	MOLOUINVFRUVJM	O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCCN(c2c(F)cccn2)CC1	O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCCN(c2c(F)cccn2)CC1	Z1786471409	['Z1786471409', '1-{2-[4-(3-fluoropyridin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl}-2-phenylethan-1-one', 'Z1786471409', '1-{2-[4-(3-fluoropyridin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl}-2-phenylethan-1-one', None]	410.211804	2.05778	positive	enamdisc	pluskal_enamine_5008_N9_id
TUNBPNJHZGQPEZ-UHFFFAOYSA-N	TUNBPNJHZGQPEZ	CN(C(=O)c1ccnn1CC(F)F)C1CCCN(c2ccccc2)C1	CN(C(=O)c1ccnn1CC(F)F)C1CCCN(c2ccccc2)C1	AKOS033669791	['AKOS033669791', 'Z1927120931', '2-(2,2-difluoroethyl)-N-methyl-N-(1-phenylpiperidin-3-yl)pyrazole-3-carboxamide', '1-(2,2-difluoroethyl)-N-methyl-N-(1-phenylpiperidin-3-yl)-1H-pyrazole-5-carboxamide', 'AKOS033669791', '1-(2,2-difluoroethyl)-N-methyl-N-(1-phenylpiperidin-3-yl)-1H-pyrazole-5-carboxamide', None]	348.176168	2.4538800000000007	positive	enamdisc	pluskal_enamine_5008_N10_id
ZLDWJIQTDQIUKI-UHFFFAOYSA-N	ZLDWJIQTDQIUKI	Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C	Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C	Z1893224827	['Z1893224827', '3-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{4-[3-(trifluoromethoxy)phenyl]oxan-4-yl}propanamide', 'Z1893224827', '3-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{4-[3-(trifluoromethoxy)phenyl]oxan-4-yl}propanamide', None]	411.176976	2.755280000000001	both	enamdisc	pluskal_enamine_5008_N10_id
TYEFGSGQYJLMIT-UHFFFAOYSA-N	TYEFGSGQYJLMIT	COc1ccc(NC(=O)N2CCNCC2)cc1	COc1ccc(NC(=O)N2CCNCC2)cc1	N-(4-methoxyphenyl)piperazine-1-carboxamide	"['N-(4-methoxyphenyl)piperazine-1-carboxamide' '79221-45-7'
 'SCHEMBL5458965' 'TYEFGSGQYJLMIT-UHFFFAOYSA-N' 'AKOS000131266'
 'N-(4-methoxyphenylcarbamoyl)piperazine' 'BS-48139' 'EN300-121897'
 'F73078' 'N-(4-methoxyphenyl)piperazine-1-carboxamide hydrochloride'
 '1458137-04-6'
 'N-(4-Methoxyphenyl)piperazine-1-carboxamide;hydrochloride'
 'starbld0027034' 'CS-0236570' 'G23642' 'EN300-1718980' 'Z2799097631']"	235.132077	0.2892799999999998	missing	enamdisc	pluskal_enamine_5008_N10_id
XFKSTVPCAURMFW-UHFFFAOYSA-N	XFKSTVPCAURMFW	Cc1ncc(OCc2cc(C(=O)N3CC(C#N)C3)ccc2)cc1	Cc1ncc(OCc2cc(C(=O)N3CC(C#N)C3)ccc2)cc1	Z2231185295	['Z2231185295', '1-(3-{[(6-methylpyridin-3-yl)oxy]methyl}benzoyl)azetidine-3-carbonitrile', 'Z2231185295', '1-(3-{[(6-methylpyridin-3-yl)oxy]methyl}benzoyl)azetidine-3-carbonitrile', None]	307.132077	1.93806	both	enamdisc	pluskal_enamine_5008_N10_id
PGPIZYCLILRNHK-UHFFFAOYSA-N	PGPIZYCLILRNHK	O=C1CC(CC(=O)N(Cc2ccccn2)C2CC2)c2ccccc2N1	O=C1CC(CC(=O)N(Cc2ccccn2)C2CC2)c2ccccc2N1	AKOS034087592	['AKOS034087592', 'Z2946293624', 'N-cyclopropyl-2-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-N-(pyridin-2-ylmethyl)acetamide', 'N-cyclopropyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-N-[(pyridin-2-yl)methyl]acetamide', 'AKOS034087592', 'N-cyclopropyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-N-[(pyridin-2-yl)methyl]acetamide', None]	335.163377	2.5986700000000003	positive	enamdisc	pluskal_enamine_5008_N10_id
MIODFRMTGDTWBT-GFCCVEGCSA-N	MIODFRMTGDTWBT	O=C1CCCC(C(=O)N2CCN(c3c(F)c(F)ccc3)CC2)N1	O=C1CCC[C@H](C(=O)N2CCN(c3c(F)c(F)ccc3)CC2)N1	Z1996788531	['Z1996788531', '(6R)-6-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]piperidin-2-one', 'Z1996788531', '(6R)-6-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]piperidin-2-one', None]	323.144533	0.90149	both	enamdisc	pluskal_enamine_5008_N10_id
CVXURNCRVPVYQQ-UHFFFAOYSA-N	CVXURNCRVPVYQQ	CN1CCOC(C(=O)N2CCCN(c3cc(Cl)c(Cl)cc3)CC2)C1	CN1CCOC(C(=O)N2CCCN(c3cc(Cl)c(Cl)cc3)CC2)C1	AKOS033426541	['AKOS033426541', 'Z1558403786', '1-(3,4-dichlorophenyl)-4-(4-methylmorpholine-2-carbonyl)-1,4-diazepane', 'AKOS033426541', '1-(3,4-dichlorophenyl)-4-(4-methylmorpholine-2-carbonyl)-1,4-diazepane', None]	371.116732	1.98209	positive	enamdisc	pluskal_enamine_5008_N10_id
RPXOUWDOGOZCAM-XMTWOHMPSA-N	RPXOUWDOGOZCAM	Cc1nccc(NC2COCCC2NC(=O)C2CC2C)n1	Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1	2-methyl-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]cyclopropane-1-carboxamide	['2-methyl-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]cyclopropane-1-carboxamide']	290.174276	0.6912999999999994	both	enamdisc	pluskal_enamine_5008_N10_id
YAZVBHHBVAAZBE-UHFFFAOYSA-N	YAZVBHHBVAAZBE	Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1	Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1	Z2976154917	['Z2976154917', '2,5-dimethyl-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrazine', 'Z2976154917', '2,5-dimethyl-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrazine', None]	307.14331	1.82248	positive	enamdisc	pluskal_enamine_5008_N11_id
PTRSHGOOOAAALL-ABLWVSNPSA-N	PTRSHGOOOAAALL	COC1CCN(C(=O)NC2CCN(c3ccccn3)C2)C1	CO[C@H]1CCN(C(=O)NC2CCN(c3ccccn3)C2)C1	(3S)-3-methoxy-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide	['(3S)-3-methoxy-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide']	290.174276	0.7099899999999992	positive	enamdisc	pluskal_enamine_5008_N11_id
DFCBRYAZVKYFEK-UHFFFAOYSA-N	DFCBRYAZVKYFEK	CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnc(Oc3cnccc3)cc2)CC1	CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnc(Oc3cnccc3)cc2)CC1	Z1534375649	['Z1534375649', '3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1-[6-(pyridin-3-yloxy)pyridin-3-yl]urea', 'Z1534375649', '3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1-[6-(pyridin-3-yloxy)pyridin-3-yl]urea', None]	411.22704	2.51217	both	enamdisc	pluskal_enamine_5008_N11_id
DRLSKCCHLBCTRJ-UHFFFAOYSA-N	DRLSKCCHLBCTRJ	Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1	Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1	Z971487668	['Z971487668', '3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide', 'Z971487668', '3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide', None]	323.17461	2.43161	both	enamdisc	pluskal_enamine_5008_N11_id
LKLPTUUAFCFQBC-UHFFFAOYSA-N	LKLPTUUAFCFQBC	Cc1ccccc1C1CCN(C(=O)Nc2nn(CC(F)F)cc2)CC1	Cc1ccccc1C1CCN(C(=O)Nc2nn(CC(F)F)cc2)CC1	Z1339373892	['Z1339373892', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-(2-methylphenyl)piperidine-1-carboxamide', 'Z1339373892', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-(2-methylphenyl)piperidine-1-carboxamide', None]	348.176168	3.378090000000002	positive	enamdisc	pluskal_enamine_5008_N11_id
KTYLXGDIFCWXGL-UHFFFAOYSA-N	KTYLXGDIFCWXGL	O=C(NC1CCN(c2ccccc2F)C1=O)N1CCc2c(ccc(F)c2)C1	O=C(NC1CCN(c2ccccc2F)C1=O)N1CCc2c(ccc(F)c2)C1	6-fluoro-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide	['6-fluoro-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide']	371.144533	2.34797	both	enamdisc	pluskal_enamine_5008_N11_id
PUYJJOSVJHUEAP-UHFFFAOYSA-N	PUYJJOSVJHUEAP	COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1	COc1cccc(CNC(=O)Cc2cc(O)ccc2)c1	AKOS010660364	"['AKOS010660364' 'Z816011724'
 '2-(3-hydroxyphenyl)-N-[(3-methoxyphenyl)methyl]acetamide']"	271.120843	1.2254599999999998	both	enamdisc	pluskal_enamine_5008_N11_id
DBTNVNVAMMEEAC-UHFFFAOYSA-N	DBTNVNVAMMEEAC	COc1c(F)cc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1	COc1c(F)cc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1	AKOS033268329	['AKOS033268329', 'Z1335774735', '4-cyclopropyl-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-oxopiperazine-1-carboxamide', 'AKOS033268329', '4-cyclopropyl-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-oxopiperazine-1-carboxamide', None]	335.16452	0.87588	both	enamdisc	pluskal_enamine_5008_N11_id
JFLZXRVLRPIGTR-UHFFFAOYSA-N	JFLZXRVLRPIGTR	COc1cccc(C(=O)NC2CCc3c(C2)[nH]cn3)c1	COc1cccc(C(=O)NC2CCc3c(C2)[nH]cn3)c1	AKOS033372233	['AKOS033372233', 'Z1474167752', '3-methoxy-N-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-yl)benzamide', 'AKOS033372233', '3-methoxy-N-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-yl)benzamide', None]	271.132077	1.0790599999999997	both	enamdisc	pluskal_enamine_5008_N12_id
BKICDTNKNUDSHC-UHFFFAOYSA-N	BKICDTNKNUDSHC	CC(C)CC(C)OC(=O)NC(C)c1nnc2c(=O)[nH]ccn12	CC(C)CC(C)OC(=O)NC(C)c1nnc2c(=O)[nH]ccn12	AKOS034061587	['AKOS034061587', 'Z2863938815', '4-methylpentan-2-yl N-[1-(8-oxo-7H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]carbamate', '4-methylpentan-2-yl N-(1-{8-oxo-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}ethyl)carbamate', 'AKOS034061587', '4-methylpentan-2-yl N-(1-{8-oxo-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}ethyl)carbamate', None]	307.16444	2.27037	both	enamdisc	pluskal_enamine_5008_N12_id
MVPHUWYVCPAYQN-UHFFFAOYSA-N	MVPHUWYVCPAYQN	CCOc1ccccc1C(=O)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1	CCOc1ccccc1C(=O)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1	Z728662546	['Z728662546', '6-[4-(2-ethoxybenzoyl)piperazine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one', 'Z728662546', '6-[4-(2-ethoxybenzoyl)piperazine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one', None]	412.120526	1.86675	positive	enamdisc	pluskal_enamine_5008_N12_id
CAFLQHQFHNPQOS-UHFFFAOYSA-N	CAFLQHQFHNPQOS	Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1	Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1	Z2010782259	['Z2010782259', '1-(3,5-dimethylphenyl)-2-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]amino}ethan-1-ol', 'Z2010782259', '1-(3,5-dimethylphenyl)-2-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]amino}ethan-1-ol', None]	323.17461	1.9436	both	enamdisc	pluskal_enamine_5008_N12_id
UQLNFYBDHOJXGS-VCBZYWHSSA-N	UQLNFYBDHOJXGS	Cc1cc(COCC(=O)N2CC(C)(C)OC3(CC4CCC3C4)C2)no1	Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1	CHEMBL4918315	"['CHEMBL4918315', ""1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholin]-4'-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one"", 'CHEMBL4918315', ""1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholin]-4'-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one"", None]"	348.204907	2.5864000000000003	positive	enamdisc	pluskal_enamine_5008_N12_id
NLVZEJFYWANILO-UHFFFAOYSA-N	NLVZEJFYWANILO	COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1	COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1	Z332430820	['Z332430820', '4-(3-fluorobenzoyl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide', 'Z332430820', '4-(3-fluorobenzoyl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide', None]	371.16452	2.3165700000000005	positive	enamdisc	pluskal_enamine_5008_N12_id
NNLIYRNVIPHKLR-UHFFFAOYSA-N	NNLIYRNVIPHKLR	CC(c1cc(O)ccc1)N(C)C(=O)NC1CCCCCC1	CC(c1cc(O)ccc1)N(C)C(=O)NC1CCCCCC1	Z1166696313	['Z1166696313', '1-cycloheptyl-3-[1-(3-hydroxyphenyl)ethyl]-3-methylurea', 'Z1166696313', '1-cycloheptyl-3-[1-(3-hydroxyphenyl)ethyl]-3-methylurea', None]	290.199428	3.3002800000000025	both	enamdisc	pluskal_enamine_5008_N12_id
JJCLFWJDYKATGE-GJZGRUSLSA-N	JJCLFWJDYKATGE	Cc1cc(C(=O)N2CC(N)C(c3cn(C)cn3)C2)nc2ccccc12	Cc1cc(C(=O)N2C[C@H](c3cn(C)cn3)[C@@H](N)C2)nc2ccccc12	rac-(3R,4S)-4-(1-methyl-1H-imidazol-4-yl)-1-(4-methylquinoline-2-carbonyl)pyrrolidin-3-amine	['rac-(3R,4S)-4-(1-methyl-1H-imidazol-4-yl)-1-(4-methylquinoline-2-carbonyl)pyrrolidin-3-amine']	335.17461	1.25107	positive	enamdisc	pluskal_enamine_5008_N12_id
AIFAKMZHNCHTNX-UHFFFAOYSA-N	AIFAKMZHNCHTNX	c1cc(-c2noc(C3CC3C3CCCCC3)n2)c(-n2cccn2)nc1	c1cc(-c2noc(C3CC3C3CCCCC3)n2)c(-n2cccn2)nc1	AKOS031276412	['AKOS031276412', 'Z1683930663', '3-[5-(2-cyclohexylcyclopropyl)-1,2,4-oxadiazol-3-yl]-2-(1H-pyrazol-1-yl)pyridine', 'AKOS031276412', '3-[5-(2-cyclohexylcyclopropyl)-1,2,4-oxadiazol-3-yl]-2-(1H-pyrazol-1-yl)pyridine', None]	335.17461	3.376360000000002	positive	enamdisc	pluskal_enamine_5008_N13_id
SOXPFEFYLYACFN-UHFFFAOYSA-N	SOXPFEFYLYACFN	CC1(C)COc2c1cc(C(=O)NCc1ccn[nH]1)cc2	CC1(C)COc2c1cc(C(=O)NCc1ccn[nH]1)cc2	Z2170399632	['Z2170399632', '3,3-dimethyl-N-[(1H-pyrazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide', 'Z2170399632', '3,3-dimethyl-N-[(1H-pyrazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide', None]	271.132077	1.3831599999999995	both	enamdisc	pluskal_enamine_5008_N13_id
ZNHRPMQYAMBRGK-UHFFFAOYSA-N	ZNHRPMQYAMBRGK	CC(Oc1cccc(C(C)(C)C)c1)C(=O)N(C)CCC(=O)O	CC(Oc1cccc(C(C)(C)C)c1)C(=O)N(C)CCC(=O)O	AKOS025533438	['AKOS025533438', 'Z1445165639', '3-[2-(3-tert-butylphenoxy)-N-methylpropanamido]propanoic acid', 'AKOS025533438', '3-[2-(3-tert-butylphenoxy)-N-methylpropanamido]propanoic acid', None]	307.178358	2.16738	both	enamdisc	pluskal_enamine_5008_N13_id
FNZUBHPYXUSHCX-UHFFFAOYSA-N	FNZUBHPYXUSHCX	CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O	CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O	Z297080152	['Z297080152', 'N-[1-(1-benzofuran-2-yl)ethyl]-2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-methylacetamide', 'Z297080152', 'N-[1-(1-benzofuran-2-yl)ethyl]-2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-methylacetamide', None]	371.184506	2.579670000000001	positive	enamdisc	pluskal_enamine_5008_N13_id
WXWNYNPINXFEDS-UHFFFAOYSA-N	WXWNYNPINXFEDS	Cc1cc(C)c(S(=O)(=O)N(C)CCc2nccs2)c(C)c1	Cc1cc(C)c(S(=O)(=O)N(C)CCc2nccs2)c(C)c1	AKOS027627597	['AKOS027627597', 'N,2,4,6-tetramethyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1-sulfonamide', 'AKOS027627597', 'N,2,4,6-tetramethyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1-sulfonamide', None]	324.09662	2.6047100000000007	positive	enamdisc	pluskal_enamine_5008_N13_id
XDMUDKZRSWZFLG-UHFFFAOYSA-N	XDMUDKZRSWZFLG	COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1	COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1	Z594675532	['Z594675532', 'N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)piperidine-1-carboxamide', 'Z594675532', 'N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)piperidine-1-carboxamide', None]	413.140927	2.19254	both	enamdisc	pluskal_enamine_5008_N13_id
LBTVIYIQJSYUSP-UHFFFAOYSA-N	LBTVIYIQJSYUSP	Cn1ccc(CNC(=O)N2CCCC3(CCCCC3)C2)n1	Cn1ccc(CNC(=O)N2CCCC3(CCCCC3)C2)n1	CHEMBL4941410	['CHEMBL4941410', 'Z1554114772', 'N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-azaspiro[5.5]undecane-2-carboxamide', 'CHEMBL4941410', 'N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-azaspiro[5.5]undecane-2-carboxamide', None]	290.210661	2.621290000000001	positive	enamdisc	pluskal_enamine_5008_N13_id
CUHLXXFUMGODQG-UHFFFAOYSA-N	CUHLXXFUMGODQG	Cn1ccnc1C1CCN(Cc2c(C3CC3)n(-c3ccccc3)nn2)C1	Cn1ccnc1C1CCN(Cc2c(C3CC3)n(-c3ccccc3)nn2)C1	Z2829058538	['Z2829058538', '5-cyclopropyl-4-{[3-(1-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole', 'Z2829058538', '5-cyclopropyl-4-{[3-(1-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole', None]	348.206245	2.513560000000001	positive	enamdisc	pluskal_enamine_5008_N13_id
LTENBZXOANLYDW-UHFFFAOYSA-N	LTENBZXOANLYDW	CC(C)CNC(=O)c1c(Cl)cc(NC(=O)c2cnc3c(c2)cnn3C(C)C)cc1	CC(C)CNC(=O)c1c(Cl)cc(NC(=O)c2cnc3c(c2)cnn3C(C)C)cc1	N-{3-chloro-4-[(2-methylpropyl)carbamoyl]phenyl}-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide	['N-{3-chloro-4-[(2-methylpropyl)carbamoyl]phenyl}-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide']	413.161853	3.385250000000002	both	enamdisc	pluskal_enamine_5008_N14_id
IHJHVKMDXLWGOJ-UHFFFAOYSA-N	IHJHVKMDXLWGOJ	Cc1nn(-c2ccc(F)cc2)cc1CNC(=O)NC1CCN2CCCCC12	Cc1nn(-c2ccc(F)cc2)cc1CNC(=O)NC1CCN2CCCCC12	3-{[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-(octahydroindolizin-1-yl)urea	['3-{[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-(octahydroindolizin-1-yl)urea']	371.212139	2.44639	both	enamdisc	pluskal_enamine_5008_N14_id
DZFMTLHLYQXLJV-UHFFFAOYSA-N	DZFMTLHLYQXLJV	Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1	Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1	3-methyl-6-({[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}amino)pyridine-2-carbonitrile	['3-methyl-6-({[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}amino)pyridine-2-carbonitrile']	307.179696	2.19736	positive	enamdisc	pluskal_enamine_5008_N14_id
KWWFLUGVVOJMIE-QMMMGPOBSA-N	KWWFLUGVVOJMIE	Cc1c(S(=O)(=O)N(C)C(C)C(=O)O)cc(Cl)cc1	Cc1c(S(=O)(=O)N(C)[C@@H](C)C(=O)O)cc(Cl)cc1	AKOS034808164	['AKOS034808164', 'Z2112533637', '(2S)-2-[(5-chloro-2-methylphenyl)sulfonyl-methylamino]propanoic acid', '(2S)-2-(N-methyl-5-chloro-2-methylbenzenesulfonamido)propanoic acid', 'AKOS034808164', '(2S)-2-(N-methyl-5-chloro-2-methylbenzenesulfonamido)propanoic acid', None]	291.033207	1.5792999999999997	negative	enamdisc	pluskal_enamine_5008_N14_id
FNMZRXUXSFCCGX-UHFFFAOYSA-N	FNMZRXUXSFCCGX	COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2	COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2	Z2044225055	['Z2044225055', '1-(5-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-6lambda6-thiaspiro[2.5]octane-6,6-dione', 'Z2044225055', '1-(5-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-6lambda6-thiaspiro[2.5]octane-6,6-dione', None]	349.134779	1.22297	positive	enamdisc	pluskal_enamine_5008_N14_id
CARZTMWMOFYRKG-UHFFFAOYSA-N	CARZTMWMOFYRKG	Cc1c(C(=O)NC2CC2)cc(S(=O)(=O)N2CCOCC2)cc1	Cc1c(C(=O)NC2CC2)cc(S(=O)(=O)N2CCOCC2)cc1	AKOS005237927	['AKOS005237927', 'Z30841175', 'N-cyclopropyl-2-methyl-5-morpholin-4-ylsulfonylbenzamide', 'N-cyclopropyl-2-methyl-5-(morpholine-4-sulfonyl)benzamide', 'AKOS005237927', 'N-cyclopropyl-2-methyl-5-(morpholine-4-sulfonyl)benzamide', None]	324.114378	0.69069	both	enamdisc	pluskal_enamine_5008_N14_id
PDJRUYSTRUDZIP-UHFFFAOYSA-N	PDJRUYSTRUDZIP	Cn1ccc(CN2CCC(C(=O)O)c3ccccc32)n1	Cn1ccc(CN2CCC(C(=O)O)c3ccccc32)n1	AKOS021188743	['AKOS021188743', 'Z1551880732', '1-[(1-methyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid', 'AKOS021188743', '1-[(1-methyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid', None]	271.132077	1.5085700000000002	positive	enamdisc	pluskal_enamine_5008_N14_id
BDQASOQFUROYIQ-UHFFFAOYSA-N	BDQASOQFUROYIQ	CC(c1ccccc1)n1ccc(NC(=O)c2n[nH]c3c2CCCC3)n1	CC(c1ccccc1)n1ccc(NC(=O)c2n[nH]c3c2CCCC3)n1	AKOS033325134	['AKOS033325134', 'Z1417731774', 'N-[1-(1-phenylethyl)-1H-pyrazol-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', 'AKOS033325134', 'N-[1-(1-phenylethyl)-1H-pyrazol-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', None]	335.17461	2.7471500000000013	positive	enamdisc	pluskal_enamine_5008_N14_id
YSWPTENMIIWABY-UHFFFAOYSA-N	YSWPTENMIIWABY	CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1	CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1	1-[1-tert-butyl-3-(2,4-difluorophenyl)-1H-pyrazole-4-carbonyl]-3-methylazetidin-3-ol	['1-[1-tert-butyl-3-(2,4-difluorophenyl)-1H-pyrazole-4-carbonyl]-3-methylazetidin-3-ol']	349.160183	2.3553700000000006	both	enamdisc	pluskal_enamine_5008_N15_id
CRVUXNUYDIQAMU-KBXCAEBGSA-N	CRVUXNUYDIQAMU	Cn1cc(C(=O)NC2CC2c2cc(F)c(Br)cc2)c2ccccc2c1=O	Cn1cc(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(Br)cc2)c2ccccc2c1=O	Z1941065599	['Z1941065599', 'N-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide', 'Z1941065599', 'N-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide', None]	414.037918	4.088050000000003	both	enamdisc	pluskal_enamine_5008_N15_id
KQFPRXKXHZCQLK-UHFFFAOYSA-N	KQFPRXKXHZCQLK	CC(C)(C)c1nsc(NC(=O)NCc2cnccc2)n1	CC(C)(C)c1nsc(NC(=O)NCc2cnccc2)n1	Z1134154477	['Z1134154477', '3-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-[(pyridin-3-yl)methyl]urea', 'Z1134154477', '3-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-[(pyridin-3-yl)methyl]urea', None]	291.115381	2.06227	both	enamdisc	pluskal_enamine_5008_N15_id
LZGKZEDJAXENML-UHFFFAOYSA-N	LZGKZEDJAXENML	O=C(c1c(C(F)(F)F)nccc1)N1CCS(=O)(=O)CC1	O=C(c1c(C(F)(F)F)nccc1)N1CCS(=O)(=O)CC1	Z1551790134	['Z1551790134', '4-[2-(trifluoromethyl)pyridine-3-carbonyl]-1lambda6-thiomorpholine-1,1-dione', 'Z1551790134', '4-[2-(trifluoromethyl)pyridine-3-carbonyl]-1lambda6-thiomorpholine-1,1-dione', None]	308.044248	0.86158	negative	enamdisc	pluskal_enamine_5008_N15_id
SXNYUHAMBBSJHP-UHFFFAOYSA-N	SXNYUHAMBBSJHP	Cc1nnc(Cc2ccc(C(=O)N3CCCC3)cc2)o1	Cc1nnc(Cc2ccc(C(=O)N3CCCC3)cc2)o1	Z3523168553	['Z3523168553', '2-methyl-5-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,3,4-oxadiazole', 'Z3523168553', '2-methyl-5-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,3,4-oxadiazole', None]	271.132077	1.98598	positive	enamdisc	pluskal_enamine_5008_N15_id
SGDTXCLTUFRGTA-UHFFFAOYSA-N	SGDTXCLTUFRGTA	CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N	CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N	AKOS033574296	['AKOS033574296', 'Z1708056659', '3-(2-cyanobenzenesulfonamido)-5,5-dimethylhexanoic acid', 'AKOS033574296', '3-(2-cyanobenzenesulfonamido)-5,5-dimethylhexanoic acid', None]	324.114378	1.95336	both	enamdisc	pluskal_enamine_5008_N15_id
NRWMZWHDWDZHCD-UHFFFAOYSA-N	NRWMZWHDWDZHCD	CCc1nc(CNC(=O)N2CCC(CN3CCNC3=O)CC2)co1	CCc1nc(CNC(=O)N2CCC(CN3CCNC3=O)CC2)co1	N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-4-[(2-oxoimidazolidin-1-yl)methyl]piperidine-1-carboxamide	['N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-4-[(2-oxoimidazolidin-1-yl)methyl]piperidine-1-carboxamide']	335.19574	1.07438	positive	enamdisc	pluskal_enamine_5008_N15_id
IIYXCLBBVXQRDZ-UHFFFAOYSA-N	IIYXCLBBVXQRDZ	O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1	O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1	Z2217880954	['Z2217880954', '1-{4-[(oxolan-2-yl)methoxy]cyclohexanecarbonyl}-4-phenylpiperidine', 'Z2217880954', '1-{4-[(oxolan-2-yl)methoxy]cyclohexanecarbonyl}-4-phenylpiperidine', None]	371.246044	4.092290000000004	positive	enamdisc	pluskal_enamine_5008_N15_id
SRUGSJSHSFHDDP-UHFFFAOYSA-N	SRUGSJSHSFHDDP	c1c(-c2nnc3CCCCn32)nc(N2CCOCC2)s1	c1c(-c2nnc3CCCCn32)nc(N2CCOCC2)s1	AKOS034006694	['AKOS034006694', '4-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,3-thiazol-2-yl)morpholine', 'AKOS034006694', '4-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,3-thiazol-2-yl)morpholine', None]	291.115381	0.7591599999999998	positive	enamdisc	pluskal_enamine_5008_N16_id
KOVLUQAWPRFNTC-UHFFFAOYSA-N	KOVLUQAWPRFNTC	O=C1CN(S(=O)(=O)c2ccccc2OC(F)F)c2c(N1)c(F)ccc2	O=C1CN(S(=O)(=O)c2ccccc2OC(F)F)c2c(N1)c(F)ccc2	4-[2-(difluoromethoxy)benzenesulfonyl]-8-fluoro-1,2,3,4-tetrahydroquinoxalin-2-one	['4-[2-(difluoromethoxy)benzenesulfonyl]-8-fluoro-1,2,3,4-tetrahydroquinoxalin-2-one']	372.039162	1.2428599999999996	negative	enamdisc	pluskal_enamine_5008_N16_id
YWFPZHCPUPECJD-UHFFFAOYSA-N	YWFPZHCPUPECJD	CN(C(=O)NCc1cc2c(OCCO2)c(Cl)c1)C1CCCC1	CN(C(=O)NCc1cc2c(OCCO2)c(Cl)c1)C1CCCC1	1-[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopentyl-3-methylurea	['1-[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopentyl-3-methylurea']	324.12407	2.2156700000000003	positive	enamdisc	pluskal_enamine_5008_N16_id
ATYKIOOSWNVACE-UHFFFAOYSA-N	ATYKIOOSWNVACE	Cc1cc(C(C)Nc2ccc(-c3cn4CCCCc4n3)cc2)nn1C	Cc1cc(C(C)Nc2ccc(-c3cn4CCCCc4n3)cc2)nn1C	Z2002992785	['Z2002992785', 'N-[1-(1,5-dimethyl-1H-pyrazol-3-yl)ethyl]-4-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}aniline', 'Z2002992785', 'N-[1-(1,5-dimethyl-1H-pyrazol-3-yl)ethyl]-4-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}aniline', None]	335.210996	3.176660000000002	positive	enamdisc	pluskal_enamine_5008_N16_id
MMOSMQOYKZOXJO-UHFFFAOYSA-N	MMOSMQOYKZOXJO	CC1(CNC(=O)c2cnc(-c3ccccc3)[nH]2)COC1	CC1(CNC(=O)c2cnc(-c3ccccc3)[nH]2)COC1	N-[(3-methyloxetan-3-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide	['N-[(3-methyloxetan-3-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide']	271.132077	1.40827	both	enamdisc	pluskal_enamine_5008_N16_id
MUYQWTDLNCMYKC-UHFFFAOYSA-N	MUYQWTDLNCMYKC	CC(C)(CNC(=O)N1CCOC2(CCOCC2)CC1)c1cc(Cl)c(Cl)cc1	CC(C)(CNC(=O)N1CCOC2(CCOCC2)CC1)c1cc(Cl)c(Cl)cc1	Z1711964327	['Z1711964327', 'N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-3,7-dioxa-10-azaspiro[5.6]dodecane-10-carboxamide', 'Z1711964327', 'N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-3,7-dioxa-10-azaspiro[5.6]dodecane-10-carboxamide', None]	414.147698	4.197390000000003	both	enamdisc	pluskal_enamine_5008_N16_id
GYZOPRMSFUMDPP-UHFFFAOYSA-N	GYZOPRMSFUMDPP	CS(=O)(=O)C1CCN(C(=O)Cc2noc3ccccc23)C1	CS(=O)(=O)C1CCN(C(=O)Cc2noc3ccccc23)C1	F6435-4803	['F6435-4803', 'Z2004637951', '2-(benzo[d]isoxazol-3-yl)-1-(3-(methylsulfonyl)pyrrolidin-1-yl)ethanone', '2-(1,2-benzoxazol-3-yl)-1-(3-methanesulfonylpyrrolidin-1-yl)ethan-1-one', 'F6435-4803', '2-(1,2-benzoxazol-3-yl)-1-(3-methanesulfonylpyrrolidin-1-yl)ethan-1-one', None]	308.083078	0.5326699999999995	both	enamdisc	pluskal_enamine_5008_N16_id
DOEWWXNEEBFUGV-UHFFFAOYSA-N	DOEWWXNEEBFUGV	Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1	Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1	4-{[1,1'-biphenyl]-4-yl}-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol	"[""4-{[1,1'-biphenyl]-4-yl}-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol""]"	349.179027	2.9844700000000017	positive	enamdisc	pluskal_enamine_5008_N16_id
BSMLWBZCPLWOQP-UHFFFAOYSA-N	BSMLWBZCPLWOQP	Cc1ncc2c(n1)CCCC2NC(=O)Cc1ccco1	Cc1ncc2c(n1)CCCC2NC(=O)Cc1ccco1	Z1439192344	['Z1439192344', '2-(furan-2-yl)-N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide', 'Z1439192344', '2-(furan-2-yl)-N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide', None]	271.132077	1.89548	positive	enamdisc	pluskal_enamine_5008_N17_id
ZHSHEZUUSQCGJX-UHFFFAOYSA-N	ZHSHEZUUSQCGJX	O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1	O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1	Z2952999736	['Z2952999736', '1-(5-Chloropyridin-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea', '1-(5-chloropyridin-3-yl)-3-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}urea', 'Z2952999736', '1-(5-chloropyridin-3-yl)-3-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}urea', None]	336.096473	2.3600900000000005	both	enamdisc	pluskal_enamine_5008_N17_id
SXODWTVKWZTGHR-UHFFFAOYSA-N	SXODWTVKWZTGHR	O=C(CCCc1ccccn1)Nc1cc2ccccc2nc1	O=C(CCCc1ccccn1)Nc1cc2ccccc2nc1	Z1126831100	['Z1126831100', '4-(pyridin-2-yl)-N-(quinolin-3-yl)butanamide', 'Z1126831100', '4-(pyridin-2-yl)-N-(quinolin-3-yl)butanamide', None]	291.137162	2.7274600000000007	both	enamdisc	pluskal_enamine_5008_N17_id
DNEYCDNLLYCWTA-UHFFFAOYSA-N	DNEYCDNLLYCWTA	CNC1CCCN(C(=O)c2cc3c(nc(Nc4ccccc4)s3)s2)C1	CNC1CCCN(C(=O)c2cc3c(nc(Nc4ccccc4)s3)s2)C1	Z2440111677	['Z2440111677', 'N-methyl-1-[2-(phenylamino)thieno[2,3-d][1,3]thiazole-5-carbonyl]piperidin-3-amine', 'Z2440111677', 'N-methyl-1-[2-(phenylamino)thieno[2,3-d][1,3]thiazole-5-carbonyl]piperidin-3-amine', None]	372.107853	2.681050000000001	positive	enamdisc	pluskal_enamine_5008_N17_id
GOJZHXIRYMMVRR-UHFFFAOYSA-N	GOJZHXIRYMMVRR	O=C(Cc1c[nH]c2c1cc(F)cc2)NC1CCCN(Cc2c(F)cc(F)cc2)C1=O	O=C(Cc1c[nH]c2c1cc(F)cc2)NC1CCCN(Cc2c(F)cc(F)cc2)C1=O	Z1818217592	['Z1818217592', 'N-{1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl}-2-(5-fluoro-1H-indol-3-yl)acetamide', 'Z1818217592', 'N-{1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl}-2-(5-fluoro-1H-indol-3-yl)acetamide', None]	415.150762	2.897260000000001	both	enamdisc	pluskal_enamine_5008_N17_id
UTWSVVVWIYLRJX-UHFFFAOYSA-N	UTWSVVVWIYLRJX	CC(CNC(=O)c1cc2c(cc1)OCCNC2=O)c1ccccc1	CC(CNC(=O)c1cc2c(cc1)OCCNC2=O)c1ccccc1	AKOS034087576	['AKOS034087576', 'Z2946133492', '5-oxo-N-(2-phenylpropyl)-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide', '5-oxo-N-(2-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide', 'AKOS034087576', '5-oxo-N-(2-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide', None]	324.147393	1.7157599999999995	positive	enamdisc	pluskal_enamine_5008_N17_id
UWFSXGUKSHGPMQ-UHFFFAOYSA-N	UWFSXGUKSHGPMQ	CCC(C)n1nc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C	CCC(C)n1nc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C	Z1595808197	['Z1595808197', 'N-[1-(butan-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-(2-methylpropanoyl)-1,4-diazepane-1-carboxamide', 'Z1595808197', 'N-[1-(butan-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-(2-methylpropanoyl)-1,4-diazepane-1-carboxamide', None]	349.247775	2.4494	positive	enamdisc	pluskal_enamine_5008_N17_id
DVICWVKLVITEQJ-UHFFFAOYSA-N	DVICWVKLVITEQJ	Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1	Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1	Z1183866877	['Z1183866877', '1-(5-methyl-2H-indazole-7-carbonyl)pyrrolidine-3-sulfonamide', 'Z1183866877', '1-(5-methyl-2H-indazole-7-carbonyl)pyrrolidine-3-sulfonamide', None]	308.094311	-0.1635199999999987	both	enamdisc	pluskal_enamine_5008_N17_id
IPRLVQPEMKCPRH-UHFFFAOYSA-N	IPRLVQPEMKCPRH	COCC1CCN(c2nnc(-c3cn(C)c4ccccc34)n2CCc2ccccc2)C1	COCC1CCN(c2nnc(-c3cn(C)c4ccccc34)n2CCc2ccccc2)C1	Z2020612122	['Z2020612122', '3-{5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-1-methyl-1H-indole', 'Z2020612122', '3-{5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-1-methyl-1H-indole', None]	415.237211	2.9084400000000006	positive	enamdisc	pluskal_enamine_5008_N18_id
YZIQXBZIRDTRTB-UHFFFAOYSA-N	YZIQXBZIRDTRTB	Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1	Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1	Z1183870769	"['Z1183870769'
 '1-[1-(3-Methylphenyl)cyclopropanecarbonyl]pyrrolidine-3-sulfonamide']"	308.119463	0.8066	both	enamdisc	pluskal_enamine_5008_N18_id
BIIATIAMRIVRNE-QGZVFWFLSA-N	BIIATIAMRIVRNE	O=C(c1cncc(-c2cc3c(cc2)OCC3)c1)N1CCCC1CO	O=C(c1cncc(-c2cc3c(cc2)OCC3)c1)N1CCC[C@@H]1CO	Z1529762899	['Z1529762899', '[(2R)-1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]pyrrolidin-2-yl]methanol', 'Z1529762899', '[(2R)-1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]pyrrolidin-2-yl]methanol', None]	324.147392	1.32855	both	enamdisc	pluskal_enamine_5008_N18_id
QDMGQNMNICYKKZ-UHFFFAOYSA-N	QDMGQNMNICYKKZ	Cc1c(C(=O)NC2CCCC2C)c(-c2c(F)cccc2Cl)no1	Cc1c(C(=O)NC2CCCC2C)c(-c2c(F)cccc2Cl)no1	Z1134831756	['Z1134831756', '3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-methylcyclopentyl)-1,2-oxazole-4-carboxamide', 'Z1134831756', '3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-methylcyclopentyl)-1,2-oxazole-4-carboxamide', None]	336.104084	3.871480000000002	positive	enamdisc	pluskal_enamine_5008_N18_id
REIODSXCDSVJQH-UHFFFAOYSA-N	REIODSXCDSVJQH	Cc1c(F)cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1	Cc1c(F)cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1	Z740907132	['Z740907132', 'N-[1-(3-fluoro-4-methylbenzenesulfonyl)piperidin-3-yl]methanesulfonamide', 'Z740907132', 'N-[1-(3-fluoro-4-methylbenzenesulfonyl)piperidin-3-yl]methanesulfonamide', None]	350.077027	0.6737000000000002	both	enamdisc	pluskal_enamine_5008_N18_id
UMXFSCLNNHHZGR-UHFFFAOYSA-N	UMXFSCLNNHHZGR	COc1nc2c(cc1)cc(NC(=O)N1CCCC1)cc2	COc1nc2c(cc1)cc(NC(=O)N1CCCC1)cc2	Z1075086078	['Z1075086078', 'N-(2-methoxyquinolin-6-yl)pyrrolidine-1-carboxamide', 'Z1075086078', 'N-(2-methoxyquinolin-6-yl)pyrrolidine-1-carboxamide', None]	271.132077	1.59966	positive	enamdisc	pluskal_enamine_5008_N18_id
MDMFMGMLOKDCBQ-UHFFFAOYSA-N	MDMFMGMLOKDCBQ	CN(C)C(=O)c1nccc(NC(=O)N2CC(N(C)C)C2)c1	CN(C)C(=O)c1nccc(NC(=O)N2CC(N(C)C)C2)c1	Z1622933282	['Z1622933282', '4-{[3-(dimethylamino)azetidine-1-carbonyl]amino}-N,N-dimethylpyridine-2-carboxamide', 'Z1622933282', '4-{[3-(dimethylamino)azetidine-1-carbonyl]amino}-N,N-dimethylpyridine-2-carboxamide', None]	291.169525	0.1257800000000006	both	enamdisc	pluskal_enamine_5008_N18_id
VDYPGQOGAQQLFS-UHFFFAOYSA-N	VDYPGQOGAQQLFS	Cc1ccccc1CS(=O)(=O)NC(=O)CN1CCc2ccccc2C1=O	Cc1ccccc1CS(=O)(=O)NC(=O)CN1CCc2ccccc2C1=O	Z1986369984	['Z1986369984', 'N-[(2-methylphenyl)methanesulfonyl]-2-(1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide', 'Z1986369984', 'N-[(2-methylphenyl)methanesulfonyl]-2-(1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide', None]	372.114378	1.4206799999999995	both	enamdisc	pluskal_enamine_5008_N18_id
IULRPEDTIQTCAZ-UHFFFAOYSA-N	IULRPEDTIQTCAZ	Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2c1c(Cl)ccc2	Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2c1c(Cl)ccc2	Z2191484538	['Z2191484538', 'N-[(7-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4,4-difluoro-3-(hydroxymethyl)piperidine-1-carboxamide', 'Z2191484538', 'N-[(7-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4,4-difluoro-3-(hydroxymethyl)piperidine-1-carboxamide', None]	372.11646	1.9026700000000003	both	enamdisc	pluskal_enamine_5008_N19_id
KIRGFNKRFCXFJF-UHFFFAOYSA-N	KIRGFNKRFCXFJF	Cc1cc(C(=O)Nc2nc(N(C)C)n[nH]2)nn1C(C)(C)C	Cc1cc(C(=O)Nc2nc(N(C)C)n[nH]2)nn1C(C)(C)C	1-tert-butyl-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-5-methyl-1H-pyrazole-3-carboxamide	['1-tert-butyl-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-5-methyl-1H-pyrazole-3-carboxamide']	291.180758	0.5122799999999994	positive	enamdisc	pluskal_enamine_5008_N19_id
IUZSZZFBOYXYOY-UHFFFAOYSA-N	IUZSZZFBOYXYOY	CC1c2ccccc2CCN1C(=O)N1CCS(=O)(=O)CC1	CC1c2ccccc2CCN1C(=O)N1CCS(=O)(=O)CC1	Z1918972826	['Z1918972826', '4-(1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1lambda6-thiomorpholine-1,1-dione', 'Z1918972826', '4-(1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1lambda6-thiomorpholine-1,1-dione', None]	308.119463	1.34668	missing	enamdisc	pluskal_enamine_5008_N19_id
IXIBUJYHHROOHF-UHFFFAOYSA-N	IXIBUJYHHROOHF	O=C(Cc1cc(Cl)c(Cl)cc1)N1CCC(c2nc(-c3ccccn3)no2)CC1	O=C(Cc1cc(Cl)c(Cl)cc1)N1CCC(c2nc(-c3ccccn3)no2)CC1	Z1022559350	['Z1022559350', '2-(3,4-dichlorophenyl)-1-{4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one', 'Z1022559350', '2-(3,4-dichlorophenyl)-1-{4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one', None]	416.080681	3.897660000000004	positive	enamdisc	pluskal_enamine_5008_N19_id
PMQBMQJAYIKELJ-UHFFFAOYSA-N	PMQBMQJAYIKELJ	COc1c(C)ccc(CC(=O)Nc2cccc3c2CCNC3=O)c1	COc1c(C)ccc(CC(=O)Nc2cccc3c2CCNC3=O)c1	2-(3-methoxy-4-methylphenyl)-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide	['2-(3-methoxy-4-methylphenyl)-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide']	324.147392	1.4088599999999996	both	enamdisc	pluskal_enamine_5008_N19_id
HFDMYGBHRHTUAN-UHFFFAOYSA-N	HFDMYGBHRHTUAN	CC1CCN(C(=O)Nc2cn(CC(F)F)nc2)CCS1(=O)=O	CC1CCN(C(=O)Nc2cn(CC(F)F)nc2)CCS1(=O)=O	Z1865939571	['Z1865939571', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]-7-methyl-1,1-dioxo-1lambda6,4-thiazepane-4-carboxamide', 'Z1865939571', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]-7-methyl-1,1-dioxo-1lambda6,4-thiazepane-4-carboxamide', None]	336.106768	0.8084900000000002	both	enamdisc	pluskal_enamine_5008_N19_id
YDJBMKRLMACQNZ-UHFFFAOYSA-N	YDJBMKRLMACQNZ	CCN(CC(F)(F)F)C(=O)c1cn2cccnc2n1	CCN(CC(F)(F)F)C(=O)c1cn2cccnc2n1	Z972068558	"['Z972068558'
 'N-ETHYL-N-(2,2,2-TRIFLUOROETHYL)IMIDAZO[1,2-A]PYRIMIDINE-2-CARBOXAMIDE']"	272.088496	1.48478	positive	enamdisc	pluskal_enamine_5008_N19_id
FCNAJIQOHCYNLW-UHFFFAOYSA-N	FCNAJIQOHCYNLW	CCOC(=O)c1c(C)ccc(S(=O)(=O)N2CCn3cnnc3C2)c1	CCOC(=O)c1c(C)ccc(S(=O)(=O)N2CCn3cnnc3C2)c1	Z2068891831	['Z2068891831', 'ethyl 2-methyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-sulfonyl}benzoate', 'Z2068891831', 'ethyl 2-methyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-sulfonyl}benzoate', None]	350.104876	0.6955799999999996	both	enamdisc	pluskal_enamine_5008_N19_id
OVEFIPFEOCIKTJ-UHFFFAOYSA-N	OVEFIPFEOCIKTJ	O=C(Nc1cc2c(CCOC2)nc1)c1cccc(C2CCOC2)c1	O=C(Nc1cc2c(CCOC2)nc1)c1cccc(C2CCOC2)c1	Z1608434929	['Z1608434929', '3-(oxolan-3-yl)-N-{5H,7H,8H-pyrano[4,3-b]pyridin-3-yl}benzamide', 'Z1608434929', '3-(oxolan-3-yl)-N-{5H,7H,8H-pyrano[4,3-b]pyridin-3-yl}benzamide', None]	324.147392	2.31105	both	enamdisc	pluskal_enamine_5008_N20_id
VTJDGHSASOBLTQ-UHFFFAOYSA-N	VTJDGHSASOBLTQ	CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2	CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2	Z1663171628	['Z1663171628', '7-ethyl-1-(3-methoxy-1,2-oxazole-5-carbonyl)-2,3-dihydro-1H-indole', 'Z1663171628', '7-ethyl-1-(3-methoxy-1,2-oxazole-5-carbonyl)-2,3-dihydro-1H-indole', None]	272.116092	1.44135	positive	enamdisc	pluskal_enamine_5008_N20_id
JNIAGRSFDBCVGW-QWHCGFSZSA-N	JNIAGRSFDBCVGW	CCC(CC)n1nc(C)cc1C(=O)NC1C=CC(CO)C1	CCC(CC)n1nc(C)cc1C(=O)N[C@@H]1C=C[C@H](CO)C1	Z1593568137	['Z1593568137', 'N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methyl-1-(pentan-3-yl)-1H-pyrazole-5-carboxamide', 'Z1593568137', 'N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methyl-1-(pentan-3-yl)-1H-pyrazole-5-carboxamide', None]	291.194677	2.1100000000000003	both	enamdisc	pluskal_enamine_5008_N20_id
REKLTZMMFGEZCL-UHFFFAOYSA-N	REKLTZMMFGEZCL	Cc1ncc(NS(=O)(=O)c2cc3c(cc2)NC(=O)CCC3)c(C2CC2)n1	Cc1ncc(NS(=O)(=O)c2cc3c(cc2)NC(=O)CCC3)c(C2CC2)n1	Z1990110758	['Z1990110758', 'N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide', 'Z1990110758', 'N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide', None]	372.125612	1.7046599999999998	both	enamdisc	pluskal_enamine_5008_N20_id
WUKGRTOTPHZZKF-UHFFFAOYSA-N	WUKGRTOTPHZZKF	CC(C)c1csc(C2CCCN(Cc3c(C(=O)O)scc3)C2)n1	CC(C)c1csc(C2CCCN(Cc3c(C(=O)O)scc3)C2)n1	AKOS033926524	['AKOS033926524', 'Z2483030403', '3-[[3-(4-Propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid', '3-({3-[4-(propan-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl}methyl)thiophene-2-carboxylic acid', 'AKOS033926524', '3-({3-[4-(propan-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl}methyl)thiophene-2-carboxylic acid', None]	350.11227	4.186960000000004	positive	enamdisc	pluskal_enamine_5008_N20_id
YGJDSPMOGCGBKB-UHFFFAOYSA-N	YGJDSPMOGCGBKB	CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1	CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1	Z2767430382	['Z2767430382', 'N-[1-(methylcarbamoyl)cyclopentyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiophene-2-carboxamide', 'Z2767430382', 'N-[1-(methylcarbamoyl)cyclopentyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiophene-2-carboxamide', None]	336.114378	0.3972800000000001	both	enamdisc	pluskal_enamine_5008_N20_id
BRTVDAQVMSVXLK-UHFFFAOYSA-N	BRTVDAQVMSVXLK	CCS(=O)(=O)c1ccc(C(C)NC(=O)N2CCCc3c(ccc(OC)c3)C2)cc1	CCS(=O)(=O)c1ccc(C(C)NC(=O)N2CCCc3c(ccc(OC)c3)C2)cc1	Z2044357393	['Z2044357393', 'N-{1-[4-(ethanesulfonyl)phenyl]ethyl}-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine-2-carboxamide', 'Z2044357393', 'N-{1-[4-(ethanesulfonyl)phenyl]ethyl}-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine-2-carboxamide', None]	416.176978	2.973250000000002	both	enamdisc	pluskal_enamine_5008_N20_id
XMOFARBSDUZMMH-UHFFFAOYSA-N	XMOFARBSDUZMMH	O=C(NOC1CCCCO1)C1CCCN1C(=O)c1ccco1	O=C(NOC1CCCCO1)C1CCCN1C(=O)c1ccco1	Z979030354	['Z979030354', '1-(furan-2-carbonyl)-N-(oxan-2-yloxy)pyrrolidine-2-carboxamide', 'Z979030354', '1-(furan-2-carbonyl)-N-(oxan-2-yloxy)pyrrolidine-2-carboxamide', None]	308.137222	1.4038899999999992	positive	enamdisc	pluskal_enamine_5008_N20_id
GJJINERUQMAXKZ-UHFFFAOYSA-N	GJJINERUQMAXKZ	CC(CCc1ccccc1)NC(=O)N1CCS(=O)(=O)c2ccccc2C1	CC(CCc1ccccc1)NC(=O)N1CCS(=O)(=O)c2ccccc2C1	Z1726380254	['Z1726380254', '1,1-dioxo-N-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydro-1lambda6,4-benzothiazepine-4-carboxamide', 'Z1726380254', '1,1-dioxo-N-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydro-1lambda6,4-benzothiazepine-4-carboxamide', None]	372.150764	2.7893700000000017	both	enamdisc	pluskal_enamine_5008_N21_id
BLFBAJUYBZZKEG-UHFFFAOYSA-N	BLFBAJUYBZZKEG	CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1	CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1	AKOS033113053	['AKOS033113053', 'Z1150502484', '3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[4-(4-fluorophenyl)oxan-4-yl]urea', 'AKOS033113053', '3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[4-(4-fluorophenyl)oxan-4-yl]urea', None]	350.121275	2.57697	both	enamdisc	pluskal_enamine_5008_N21_id
LQXYKJRSPIZMNK-UHFFFAOYSA-N	LQXYKJRSPIZMNK	Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1	Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1	2-(2,4-dimethylbenzenesulfonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine	['2-(2,4-dimethylbenzenesulfonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine']	308.155849	1.65821	positive	enamdisc	pluskal_enamine_5008_N21_id
IXERRPZDVNSCRR-UHFFFAOYSA-N	IXERRPZDVNSCRR	COc1ccc(C(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c2ccc(C)cc2)cc1	COc1ccc(C(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c2ccc(C)cc2)cc1	Z1138168149	['Z1138168149', '3-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1-[(4-methoxyphenyl)(4-methylphenyl)methyl]urea', 'Z1138168149', '3-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1-[(4-methoxyphenyl)(4-methylphenyl)methyl]urea', None]	417.18009	2.909250000000001	both	enamdisc	pluskal_enamine_5008_N21_id
GHWJAUZQHUBTKG-KBPBESRZSA-N	GHWJAUZQHUBTKG	COc1cccc(S(=O)(=O)N2CC(N)C(c3cn(C)cn3)C2)c1	COc1cccc(S(=O)(=O)N2C[C@H](c3cn(C)cn3)[C@@H](N)C2)c1	rac-(3R,4S)-1-(3-methoxybenzenesulfonyl)-4-(1-methyl-1H-imidazol-4-yl)pyrrolidin-3-amine	['rac-(3R,4S)-1-(3-methoxybenzenesulfonyl)-4-(1-methyl-1H-imidazol-4-yl)pyrrolidin-3-amine']	336.125612	-0.0810299999999994	positive	enamdisc	pluskal_enamine_5008_N21_id
ORKPICOMOKEROL-UHFFFAOYSA-N	ORKPICOMOKEROL	O=C(NC1CCOC2(CCOCC2)C1)c1cc(O)cnc1	O=C(NC1CCOC2(CCOCC2)C1)c1cc(O)cnc1	Z1454389485	['Z1454389485', 'N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-hydroxypyridine-3-carboxamide', 'Z1454389485', 'N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-hydroxypyridine-3-carboxamide', None]	292.142307	0.7280799999999994	both	enamdisc	pluskal_enamine_5008_N21_id
UQVBYCBKVAANBM-HIFRSBDPSA-N	UQVBYCBKVAANBM	Cc1cc(NCC2CCC(c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1	Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1	4-({[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}amino)-6-methylpyridine-3-carbonitrile	['4-({[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}amino)-6-methylpyridine-3-carbonitrile']	324.169859	1.98995	both	enamdisc	pluskal_enamine_5008_N21_id
WHOXTSJTSJWBTI-UHFFFAOYSA-N	WHOXTSJTSJWBTI	O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1	O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1	Z2916174284	['Z2916174284', 'N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-2-phenylethyl]cyclopropanecarboxamide', 'Z2916174284', 'N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-2-phenylethyl]cyclopropanecarboxamide', None]	272.127326	1.6984699999999997	both	enamdisc	pluskal_enamine_5008_N21_id
DMXOCXMKJTXJRT-UHFFFAOYSA-N	DMXOCXMKJTXJRT	COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21	COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21	AKOS034138518	['AKOS034138518', 'Z3063546378', 'methyl 2-{[(4-methylpentyl)carbamoyl]amino}-5H,6H,8H-imidazo[2,1-c][1,4]oxazine-3-carboxylate', 'AKOS034138518', 'methyl 2-{[(4-methylpentyl)carbamoyl]amino}-5H,6H,8H-imidazo[2,1-c][1,4]oxazine-3-carboxylate', None]	324.179755	1.2675699999999994	positive	enamdisc	pluskal_enamine_5008_N22_id
UJIZATXRATYNHY-UHFFFAOYSA-N	UJIZATXRATYNHY	FC(F)(F)c1cc(N2CCC3(CCO3)CC2)nc(-c2ccncc2)n1	FC(F)(F)c1cc(N2CCC3(CCO3)CC2)nc(-c2ccncc2)n1	Z2000273806	['Z2000273806', '7-[2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-7-azaspiro[3.5]nonane', 'Z2000273806', '7-[2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-7-azaspiro[3.5]nonane', None]	350.135446	2.501360000000001	positive	enamdisc	pluskal_enamine_5008_N22_id
VSUIUFKRAFXUAN-UHFFFAOYSA-N	VSUIUFKRAFXUAN	CS(=O)(=O)c1cccc(OCc2cn(C3CCNCC3)nn2)c1	CS(=O)(=O)c1cccc(OCc2cn(C3CCNCC3)nn2)c1	Z2527351992	['Z2527351992', '4-{4-[(3-methanesulfonylphenoxy)methyl]-1H-1,2,3-triazol-1-yl}piperidine', 'Z2527351992', '4-{4-[(3-methanesulfonylphenoxy)methyl]-1H-1,2,3-triazol-1-yl}piperidine', None]	336.125612	0.5599699999999994	both	enamdisc	pluskal_enamine_5008_N22_id
ADWLJKACUPPPOM-CYBMUJFWSA-N	ADWLJKACUPPPOM	COC1CCN(C(=O)c2cc(-n3ccnn3)ccc2)C1	CO[C@@H]1CCN(C(=O)c2cc(-n3ccnn3)ccc2)C1	Z1517763249	['Z1517763249', '1-{3-[(3R)-3-methoxypyrrolidine-1-carbonyl]phenyl}-1H-1,2,3-triazole', 'Z1517763249', '1-{3-[(3R)-3-methoxypyrrolidine-1-carbonyl]phenyl}-1H-1,2,3-triazole', None]	272.127326	0.8834799999999998	positive	enamdisc	pluskal_enamine_5008_N22_id
LGORMKRIPWPKSP-UHFFFAOYSA-N	LGORMKRIPWPKSP	Cc1cc(CN2CCN(c3c(F)c(F)ccc3)CC2)n[nH]1	Cc1cc(CN2CCN(c3c(F)c(F)ccc3)CC2)n[nH]1	Z3513004684	['Z3513004684', '1-(2,3-difluorophenyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazine', 'Z3513004684', '1-(2,3-difluorophenyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazine', None]	292.149953	1.82849	positive	enamdisc	pluskal_enamine_5008_N22_id
YYGPPPRUTKSBHX-UHFFFAOYSA-N	YYGPPPRUTKSBHX	O=C(NS(=O)(=O)c1cscc1)C1CCCC(F)(F)C1	O=C(NS(=O)(=O)c1cscc1)C1CCCC(F)(F)C1	Z2002466268	['Z2002466268', '3,3-difluoro-N-(thiophene-3-sulfonyl)cyclohexane-1-carboxamide', 'Z2002466268', '3,3-difluoro-N-(thiophene-3-sulfonyl)cyclohexane-1-carboxamide', None]	309.030492	2.270490000000001	negative	enamdisc	pluskal_enamine_5008_N22_id
HUUIAUACEHCAGE-UHFFFAOYSA-N	HUUIAUACEHCAGE	COc1cc2c(cc1)CN(C(=O)C1CC(=O)N(C3CCCCC3)C1)CCO2	COc1cc2c(cc1)CN(C(=O)C1CC(=O)N(C3CCCCC3)C1)CCO2	Z2020355905	['Z2020355905', '1-cyclohexyl-4-(8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrrolidin-2-one', 'Z2020355905', '1-cyclohexyl-4-(8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrrolidin-2-one', None]	372.204907	1.6178699999999997	positive	enamdisc	pluskal_enamine_5008_N22_id
VKKFRXCAAGOARU-UHFFFAOYSA-N	VKKFRXCAAGOARU	CC(C)N1CCN(CCCN2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1	CC(C)N1CCN(CCCN2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1	Z1824215186	['Z1824215186', '5-[[4-[3-(4-Propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole', '1-(propan-2-yl)-4-[3-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)propyl]piperazine', 'Z1824215186', '1-(propan-2-yl)-4-[3-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)propyl]piperazine', None]	418.251481	1.8970700000000007	positive	enamdisc	pluskal_enamine_5008_N22_id
KAEXKFNUNHAHRQ-UHFFFAOYSA-N	KAEXKFNUNHAHRQ	COc1cc(OC)cc(-c2nc(NC(=O)C3CCN(c4nccnc4)CC3)ccc2)c1	COc1cc(OC)cc(-c2nc(NC(=O)C3CCN(c4nccnc4)CC3)ccc2)c1	Z2188303085	['Z2188303085', 'N-[6-(3,5-dimethoxyphenyl)pyridin-2-yl]-1-(pyrazin-2-yl)piperidine-4-carboxamide', 'Z2188303085', 'N-[6-(3,5-dimethoxyphenyl)pyridin-2-yl]-1-(pyrazin-2-yl)piperidine-4-carboxamide', None]	419.19574	1.34484	both	enamdisc	pluskal_enamine_5008_O3_id
DJURIWWNHVDPOI-UHFFFAOYSA-N	DJURIWWNHVDPOI	Cn1cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)cn1	Cn1cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)cn1	Z1675057407	['Z1675057407', '1-methyl-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole-4-sulfonamide', 'Z1675057407', '1-methyl-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole-4-sulfonamide', None]	309.05073	0.4298699999999996	negative	enamdisc	pluskal_enamine_5008_O3_id
AYCPEKJJEOAQLM-UHFFFAOYSA-N	AYCPEKJJEOAQLM	COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1	COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1	Z2220758876	['Z2220758876', '3-chloro-5-methoxy-N-{2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]ethyl}benzamide', 'Z2220758876', '3-chloro-5-methoxy-N-{2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]ethyl}benzamide', None]	373.065175	2.8877500000000014	both	enamdisc	pluskal_enamine_5008_O3_id
IBTYNTCNCYPPHC-UHFFFAOYSA-N	IBTYNTCNCYPPHC	Cc1nc(C)c(NC(=O)c2c(C)oc(C(C)C)c2)cc1	Cc1nc(C)c(NC(=O)c2c(C)oc(C(C)C)c2)cc1	Z2072599293	['Z2072599293', 'N-(2,6-dimethylpyridin-3-yl)-2-methyl-5-propan-2-ylfuran-3-carboxamide', 'N-(2,6-dimethylpyridin-3-yl)-2-methyl-5-(propan-2-yl)furan-3-carboxamide', 'Z2072599293', 'N-(2,6-dimethylpyridin-3-yl)-2-methyl-5-(propan-2-yl)furan-3-carboxamide', None]	272.152478	3.3214000000000024	positive	enamdisc	pluskal_enamine_5008_O3_id
TWLPQHAZKDCTOV-JDCHQWLXSA-N	TWLPQHAZKDCTOV	CC1(C#N)CCC(NC2CCOC2c2ccc(Cl)c(F)c2)CC1	CC1(C#N)CCC(N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)CC1	rac-4-{[(2R,3S)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino}-1-methylcyclohexane-1-carbonitrile	['rac-4-{[(2R,3S)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino}-1-methylcyclohexane-1-carbonitrile']	336.140469	4.316470000000003	positive	enamdisc	pluskal_enamine_5008_O3_id
QLJYBMUMIZZTTA-PIJUOVFKSA-N	QLJYBMUMIZZTTA	Cc1nc(C(=O)N2CCC(NC(=O)C3CCCSC3)C2)cc(=O)[nH]1	Cc1nc(C(=O)N2CC[C@@H](NC(=O)C3CCCSC3)C2)cc(=O)[nH]1	N-[(3R)-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-4-carbonyl)pyrrolidin-3-yl]thiane-3-carboxamide	['N-[(3R)-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-4-carbonyl)pyrrolidin-3-yl]thiane-3-carboxamide']	350.141262	1.3426899999999995	both	enamdisc	pluskal_enamine_5008_O3_id
QUMCDOFVSPSNRY-UHFFFAOYSA-N	QUMCDOFVSPSNRY	CC(=O)N(C)CC(=O)N1CCCC1Cc1cc(F)ccc1	CC(=O)N(C)CC(=O)N1CCCC1Cc1cc(F)ccc1	AKOS034419466	['AKOS034419466', 'Z511997966', 'N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylacetamide', 'N-(2-{2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-N-methylacetamide', 'AKOS034419466', 'N-(2-{2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-N-methylacetamide', None]	292.158706	1.7827899999999997	positive	enamdisc	pluskal_enamine_5008_O3_id
NOWSCPYZLZEPAJ-UHFFFAOYSA-N	NOWSCPYZLZEPAJ	O=C(c1nccc2ccccc12)N1CCC(C2CCOCC2)CC1	O=C(c1nccc2ccccc12)N1CCC(C2CCOCC2)CC1	Z1500854170	['Z1500854170', '1-[4-(oxan-4-yl)piperidine-1-carbonyl]isoquinoline', 'Z1500854170', '1-[4-(oxan-4-yl)piperidine-1-carbonyl]isoquinoline', None]	324.183778	3.030470000000001	positive	enamdisc	pluskal_enamine_5008_O3_id
HUVWQSOMKAVPMP-VPHXOMNUSA-N	HUVWQSOMKAVPMP	CC(Cn1cc(C2CC2)nn1)NC(=O)C1(C)CCCOC1	C[C@@H](Cn1cc(C2CC2)nn1)NC(=O)C1(C)CCCOC1	Z4227699302	['Z4227699302', 'N-[(2S)-1-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)propan-2-yl]-3-methyloxane-3-carboxamide', 'Z4227699302', 'N-[(2S)-1-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)propan-2-yl]-3-methyloxane-3-carboxamide', None]	292.189926	1.4221899999999994	both	enamdisc	pluskal_enamine_5008_O4_id
GRQLJCCWOAIIIG-UHFFFAOYSA-N	GRQLJCCWOAIIIG	CS(=O)(=O)C1CCN(C(=O)Cc2cc3c(cc2)OCC3)C1	CS(=O)(=O)C1CCN(C(=O)Cc2cc3c(cc2)OCC3)C1	Z2004654615	['Z2004654615', '2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methanesulfonylpyrrolidin-1-yl)ethan-1-one', 'Z2004654615', '2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methanesulfonylpyrrolidin-1-yl)ethan-1-one', None]	309.103479	0.2376699999999998	both	enamdisc	pluskal_enamine_5008_O4_id
YZDNQCODRMQYBH-UHFFFAOYSA-N	YZDNQCODRMQYBH	CN(C(=O)Cn1nnc2c1CCCC2)C1CCCc2ccccc21	CN(C(=O)Cn1nnc2c1CCCC2)C1CCCc2ccccc21	Z2495695652	['Z2495695652', 'N-methyl-2-(4,5,6,7-tetrahydro-1H-1,2,3-benzotriazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide', 'Z2495695652', 'N-methyl-2-(4,5,6,7-tetrahydro-1H-1,2,3-benzotriazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide', None]	324.195011	2.47406	positive	enamdisc	pluskal_enamine_5008_O4_id
MDONDXHGMRTOKU-UHFFFAOYSA-N	MDONDXHGMRTOKU	O=C(c1nc(-c2ccc(Cl)cc2)ncc1)N1CCOC2(CCOCC2)C1	O=C(c1nc(-c2ccc(Cl)cc2)ncc1)N1CCOC2(CCOCC2)C1	Z2119335111	['Z2119335111', '4-[2-(4-chlorophenyl)pyrimidine-4-carbonyl]-1,9-dioxa-4-azaspiro[5.5]undecane', 'Z2119335111', '4-[2-(4-chlorophenyl)pyrimidine-4-carbonyl]-1,9-dioxa-4-azaspiro[5.5]undecane', None]	373.119319	2.38387	positive	enamdisc	pluskal_enamine_5008_O4_id
BNTWMGBWGHCDCL-UHFFFAOYSA-N	BNTWMGBWGHCDCL	O=C(Cn1ncc2c1nccc2)N1CCCCCCC1	O=C(Cn1ncc2c1nccc2)N1CCCCCCC1	Z2796183248	['Z2796183248', '1-(azocan-1-yl)-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}ethan-1-one', 'Z2796183248', '1-(azocan-1-yl)-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}ethan-1-one', None]	272.163711	1.7955800000000002	positive	enamdisc	pluskal_enamine_5008_O4_id
ZKGWLXNYHZGPIE-UHFFFAOYSA-N	ZKGWLXNYHZGPIE	CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1cc2n[nH]nc2cc1	CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1cc2n[nH]nc2cc1	Z2312186080	['Z2312186080', 'N-(1H-1,2,3-benzotriazole-5-sulfonyl)-2-(2,2-dimethylcyclohexyl)acetamide', 'Z2312186080', 'N-(1H-1,2,3-benzotriazole-5-sulfonyl)-2-(2,2-dimethylcyclohexyl)acetamide', None]	350.141262	1.83287	both	enamdisc	pluskal_enamine_5008_O4_id
JWDSETZMTTZVCG-UHFFFAOYSA-N	JWDSETZMTTZVCG	CC(=O)NC1CCC(NC(=O)c2c(F)cccc2Sc2ccc(Cl)cc2)CC1	CC(=O)NC1CCC(NC(=O)c2c(F)cccc2Sc2ccc(Cl)cc2)CC1	Z1892186716	['Z1892186716', 'N-(4-acetamidocyclohexyl)-2-(4-chlorophenyl)sulfanyl-6-fluorobenzamide', '2-[(4-chlorophenyl)sulfanyl]-N-(4-acetamidocyclohexyl)-6-fluorobenzamide', 'Z1892186716', '2-[(4-chlorophenyl)sulfanyl]-N-(4-acetamidocyclohexyl)-6-fluorobenzamide', None]	420.107455	4.536670000000004	both	enamdisc	pluskal_enamine_5008_O4_id
UKJGFTOMXLXVIT-UHFFFAOYSA-N	UKJGFTOMXLXVIT	COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1	COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1	Z3076565576	['Z3076565576', '3-(2-Methoxyphenyl)-6-[4-(triazol-1-yl)piperidin-1-yl]pyridazine', '3-(2-methoxyphenyl)-6-[4-(1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridazine', 'Z3076565576', '3-(2-methoxyphenyl)-6-[4-(1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridazine', None]	336.169859	1.3621599999999994	positive	enamdisc	pluskal_enamine_5008_O4_id
CIHLZCMPRMSNDX-UHFFFAOYSA-N	CIHLZCMPRMSNDX	Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1	Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1	Z1608241362	['Z1608241362', '3-(4-fluorophenyl)-1-(2-methylquinoline-4-carbonyl)pyrrolidin-3-ol', 'Z1608241362', '3-(4-fluorophenyl)-1-(2-methylquinoline-4-carbonyl)pyrrolidin-3-ol', None]	350.143056	2.8234700000000013	both	enamdisc	pluskal_enamine_5008_O5_id
SZOZUUHHDCCJLD-UHFFFAOYSA-N	SZOZUUHHDCCJLD	O=C(CCc1ccccc1)N1CCC(c2nncn2C2CC2)CC1	O=C(CCc1ccccc1)N1CCC(c2nncn2C2CC2)CC1	AKOS033131623	['AKOS033131623', 'Z1171565695', '1-[4-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one', 'AKOS033131623', '1-[4-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one', None]	324.195011	2.842380000000001	positive	enamdisc	pluskal_enamine_5008_O5_id
HYYAUUOVGXDBQT-UHFFFAOYSA-N	HYYAUUOVGXDBQT	CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1	CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1	Z446585994	['Z446585994', 'N-[2-(4-chlorophenyl)ethyl]-2-(methanesulfonamidomethyl)piperidine-1-carboxamide', 'Z446585994', 'N-[2-(4-chlorophenyl)ethyl]-2-(methanesulfonamidomethyl)piperidine-1-carboxamide', None]	373.12269	1.94109	both	enamdisc	pluskal_enamine_5008_O5_id
CCPCBVZAGIQJMU-UHFFFAOYSA-N	CCPCBVZAGIQJMU	CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1	CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1	AKOS014785582	['AKOS014785582', 'Z1262450324', '3-benzyl-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole', '1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperazine', 'AKOS014785582', '1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperazine', None]	272.163711	1.2899699999999998	positive	enamdisc	pluskal_enamine_5008_O5_id
PQPKBEFSDZTGEH-UHFFFAOYSA-N	PQPKBEFSDZTGEH	CC1(c2ccc(Cl)cc2)CCN(C(=O)NCc2c(S(C)(=O)=O)cccn2)CC1	CC1(c2ccc(Cl)cc2)CCN(C(=O)NCc2c(S(C)(=O)=O)cccn2)CC1	Z1942053400	['Z1942053400', '4-(4-chlorophenyl)-N-[(3-methanesulfonylpyridin-2-yl)methyl]-4-methylpiperidine-1-carboxamide', 'Z1942053400', '4-(4-chlorophenyl)-N-[(3-methanesulfonylpyridin-2-yl)methyl]-4-methylpiperidine-1-carboxamide', None]	421.12269	3.1843700000000013	positive	enamdisc	pluskal_enamine_5008_O5_id
QOMACLJXISOFMW-UHFFFAOYSA-N	QOMACLJXISOFMW	O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1	O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1	AKOS013019076	['AKOS013019076', '1-(thiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', 'AKOS013019076', '1-(thiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', None]	293.033349	2.1725900000000005	both	enamdisc	pluskal_enamine_5008_O5_id
PVCSDSYECJSEHX-UHFFFAOYSA-N	PVCSDSYECJSEHX	Cc1noc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)c1	Cc1noc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)c1	Z1152266249	['Z1152266249', 'N-(3-methyl-1,2-oxazol-5-yl)-4-(oxane-4-amido)piperidine-1-carboxamide', 'Z1152266249', 'N-(3-methyl-1,2-oxazol-5-yl)-4-(oxane-4-amido)piperidine-1-carboxamide', None]	336.179755	1.0867999999999998	both	enamdisc	pluskal_enamine_5008_O5_id
ROWPZZRVOUPYIR-UHFFFAOYSA-N	ROWPZZRVOUPYIR	Cc1cc(NC(=O)NC2CCN(CC(=O)O)CC2)cc(F)c1	Cc1cc(NC(=O)NC2CCN(CC(=O)O)CC2)cc(F)c1	Z2763754793	['Z2763754793', '2-[4-[(3-Fluoro-5-methylphenyl)carbamoylamino]piperidin-1-yl]acetic acid', '2-(4-{[(3-fluoro-5-methylphenyl)carbamoyl]amino}piperidin-1-yl)acetic acid', 'Z2763754793', '2-(4-{[(3-fluoro-5-methylphenyl)carbamoyl]amino}piperidin-1-yl)acetic acid', None]	309.14887	1.3692999999999995	both	enamdisc	pluskal_enamine_5008_O5_id
FARQJWSPJVCPRL-UHFFFAOYSA-N	FARQJWSPJVCPRL	Cn1ncc2c1ncn(CC(=O)N1CCC(c3c(F)cccc3F)C1)c2=O	Cn1ncc2c1ncn(CC(=O)N1CCC(c3c(F)cccc3F)C1)c2=O	AKOS033560281	['AKOS033560281', '5-{2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'AKOS033560281', '5-{2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	373.135031	1.84106	positive	enamdisc	pluskal_enamine_5008_O6_id
JZWVHCFRIKTJSV-MFKMUULPSA-N	JZWVHCFRIKTJSV	CC1(CNC(=O)C23CCCC2NCC3)CC(F)(F)C1	CC1(CNC(=O)[C@]23CCC[C@H]2NCC3)CC(F)(F)C1	Z2860274707	['Z2860274707', 'rac-(3aR,6aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide', 'Z2860274707', 'rac-(3aR,6aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-octahydrocyclopenta[b]pyrrole-3a-carboxamide', None]	272.17002	2.0702	both	enamdisc	pluskal_enamine_5008_O6_id
PJKMPAJZMLBIHY-UHFFFAOYSA-N	PJKMPAJZMLBIHY	COc1cccc2c1CCC2NS(=O)(=O)c1c[nH]nc1	COc1cccc2c1CCC2NS(=O)(=O)c1c[nH]nc1	Z1416996365	['Z1416996365', 'N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1H-pyrazole-4-sulfonamide', 'Z1416996365', 'N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1H-pyrazole-4-sulfonamide', None]	293.083412	0.7042599999999996	negative	enamdisc	pluskal_enamine_5008_O6_id
GJRLCHVLVWISBK-UHFFFAOYSA-N	GJRLCHVLVWISBK	Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1	Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1	Z2018443914	['Z2018443914', '2-methyl-N-{1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}-1H-1,3-benzodiazole-4-carboxamide', 'Z2018443914', '2-methyl-N-{1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}-1H-1,3-benzodiazole-4-carboxamide', None]	421.222623	0.5976600000000012	both	enamdisc	pluskal_enamine_5008_O6_id
OHVLBAJOQVNWCJ-UHFFFAOYSA-N	OHVLBAJOQVNWCJ	CN(CC1(O)CCCC1)C(=O)NC1CCOC2(CCCCC2)C1	CN(CC1(O)CCCC1)C(=O)NC1CCOC2(CCCCC2)C1	Z1503340742	['Z1503340742', '3-[(1-hydroxycyclopentyl)methyl]-3-methyl-1-{1-oxaspiro[5.5]undecan-4-yl}urea', 'Z1503340742', '3-[(1-hydroxycyclopentyl)methyl]-3-methyl-1-{1-oxaspiro[5.5]undecan-4-yl}urea', None]	324.241293	2.814800000000001	positive	enamdisc	pluskal_enamine_5008_O6_id
CJXLXFKRHBGZFK-UHFFFAOYSA-N	CJXLXFKRHBGZFK	CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1	CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1	Z2145733263	"['Z2145733263'
 '4-(2-methylpropanoyl)-N-(1,1,1-trifluoropropan-2-yl)-1,4-diazepane-1-carboxamide']"	309.166412	1.8371	both	enamdisc	pluskal_enamine_5008_O6_id
JOOANSDEYYYEAG-UHFFFAOYSA-N	JOOANSDEYYYEAG	O=C(CC1CCN(C(=O)Nc2nccc(Cl)c2)CC1)N1CCCC1	O=C(CC1CCN(C(=O)Nc2nccc(Cl)c2)CC1)N1CCCC1	AKOS033754048	['AKOS033754048', 'Z2059285880', 'N-(4-chloropyridin-2-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide', 'N-(4-chloropyridin-2-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperidine-1-carboxamide', 'AKOS033754048', 'N-(4-chloropyridin-2-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperidine-1-carboxamide', None]	350.150954	2.6107900000000006	positive	enamdisc	pluskal_enamine_5008_O6_id
UKAFWHVVOMINEA-UHFFFAOYSA-N	UKAFWHVVOMINEA	CCc1cc(N2CCC(NCc3cc4c(cc3)nc[nH]4)CC2)ncn1	CCc1cc(N2CCC(NCc3cc4c(cc3)nc[nH]4)CC2)ncn1	Z1333110282	['Z1333110282', 'N-[(1H-1,3-benzodiazol-5-yl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidin-4-amine', 'Z1333110282', 'N-[(1H-1,3-benzodiazol-5-yl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidin-4-amine', None]	336.206245	1.7554499999999995	both	enamdisc	pluskal_enamine_5008_O6_id
PODMJASEFXTAIQ-UHFFFAOYSA-N	PODMJASEFXTAIQ	O=C(Nc1cnccc1)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1	O=C(Nc1cnccc1)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1	Z1183983796	['Z1183983796', '1-{3-[(cyclohexanesulfonyl)methyl]phenyl}-3-(pyridin-3-yl)urea', 'Z1183983796', '1-{3-[(cyclohexanesulfonyl)methyl]phenyl}-3-(pyridin-3-yl)urea', None]	373.146013	3.1571700000000016	both	enamdisc	pluskal_enamine_5008_O7_id
QJKNKWHBACGZLF-ZWKOTPCHSA-N	QJKNKWHBACGZLF	Cc1nn(-c2ncc(NC(=O)C3CC3c3ccc(F)cc3)cc2)c(C)c1	Cc1nn(-c2ncc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cc2)c(C)c1	Z7555629333	['Z7555629333', '(1R,2R)-N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide', 'Z7555629333', '(1R,2R)-N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide', None]	350.154289	3.0306900000000017	both	enamdisc	pluskal_enamine_5008_O7_id
BYHQAUVXBOUYEA-UHFFFAOYSA-N	BYHQAUVXBOUYEA	O=C1CCc2c(ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)c2)N1	O=C1CCc2c(ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)c2)N1	Z615579620	['Z615579620', '2-(4-bromophenyl)-N-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]acetamide', 'Z615579620', '2-(4-bromophenyl)-N-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]acetamide', None]	421.99359	1.7833599999999996	negative	enamdisc	pluskal_enamine_5008_O7_id
UUWVPOIODJLSAJ-UHFFFAOYSA-N	UUWVPOIODJLSAJ	O=C(O)C1C=CC(NS(=O)(=O)c2cc3c(cc2)OCCO3)C1	O=C(O)C1C=CC(NS(=O)(=O)c2cc3c(cc2)OCCO3)C1	Z1316668296	['Z1316668296', '4-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)cyclopent-2-ene-1-carboxylic acid', 'Z1316668296', '4-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)cyclopent-2-ene-1-carboxylic acid', None]	325.062008	-0.2674300000000003	both	enamdisc	pluskal_enamine_5008_O7_id
WTWZAQBZFWECTJ-UHFFFAOYSA-N	WTWZAQBZFWECTJ	O=C(Nc1noc(-c2cccs2)c1)N1CCC(O)CC1	O=C(Nc1noc(-c2cccs2)c1)N1CCC(O)CC1	4-hydroxy-N-[5-(thiophen-2-yl)-1,2-oxazol-3-yl]piperidine-1-carboxamide	['4-hydroxy-N-[5-(thiophen-2-yl)-1,2-oxazol-3-yl]piperidine-1-carboxamide']	293.083412	1.6310699999999998	positive	enamdisc	pluskal_enamine_5008_O7_id
CMNLQKBOGZVSSK-UHFFFAOYSA-N	CMNLQKBOGZVSSK	Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1	Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1	Z1955701744	['Z1955701744', '3-{[5-fluoro-2-(1-methyl-1H-pyrazol-5-yl)phenoxy]methyl}-1,2-oxazole', 'Z1955701744', '3-{[5-fluoro-2-(1-methyl-1H-pyrazol-5-yl)phenoxy]methyl}-1,2-oxazole', None]	273.091355	1.89606	positive	enamdisc	pluskal_enamine_5008_O7_id
MTTKDJVLWIOFKN-UHFFFAOYSA-N	MTTKDJVLWIOFKN	CN(CC1CC1)S(=O)(=O)c1c(Cl)cc(Br)cc1	CN(CC1CC1)S(=O)(=O)c1c(Cl)cc(Br)cc1	Z680820610	['Z680820610', '4-bromo-2-chloro-N-(cyclopropylmethyl)-N-methylbenzenesulfonamide', '4-bromo-2-chloro-N-(cyclopropylmethyl)-N-methylbenzene-1-sulfonamide', 'Z680820610', '4-bromo-2-chloro-N-(cyclopropylmethyl)-N-methylbenzene-1-sulfonamide', None]	336.953889	3.0249900000000016	missing	enamdisc	pluskal_enamine_5008_O7_id
DSZABGQWLANKTN-UHFFFAOYSA-N	DSZABGQWLANKTN	O=C(NC(Cc1ccccn1)c1ccccc1)N1CCCCC1	O=C(NC(Cc1ccccn1)c1ccccc1)N1CCCCC1	Z1730631933	['Z1730631933', 'N-[1-phenyl-2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide', 'Z1730631933', 'N-[1-phenyl-2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide', None]	309.184112	3.4514800000000028	positive	enamdisc	pluskal_enamine_5008_O7_id
OQLBMTZWSNDJMZ-UHFFFAOYSA-N	OQLBMTZWSNDJMZ	CC(CNC(=O)c1cc2c(nc1)n(C)nn2)N1CCc2ccccc2C1	CC(CNC(=O)c1cc2c(nc1)n(C)nn2)N1CCc2ccccc2C1	3-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide	['3-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide']	350.185509	0.9473500000000006	positive	enamdisc	pluskal_enamine_5008_O8_id
IOJTYDOKAFVMQX-UHFFFAOYSA-N	IOJTYDOKAFVMQX	CN(Cc1ccccc1F)C(=O)Cn1cnc(C#N)n1	CN(Cc1ccccc1F)C(=O)Cn1cnc(C#N)n1	Z228467520	['Z228467520', '2-(3-cyano-1,2,4-triazol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylacetamide', '2-(3-cyano-1H-1,2,4-triazol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylacetamide', 'Z228467520', '2-(3-cyano-1H-1,2,4-triazol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylacetamide', None]	273.102588	0.8380599999999998	negative	enamdisc	pluskal_enamine_5008_O8_id
ZAZOMJLACDQPQY-UHFFFAOYSA-N	ZAZOMJLACDQPQY	O=C(c1cc2c(cco2)s1)N1CCN(C(=O)C2CC23CCNCC3)CC1	O=C(c1cc2c(cco2)s1)N1CCN(C(=O)C2CC23CCNCC3)CC1	Z2438117502	['Z2438117502', '1-(4-{thieno[3,2-b]furan-5-carbonyl}piperazine-1-carbonyl)-6-azaspiro[2.5]octane', 'Z2438117502', '1-(4-{thieno[3,2-b]furan-5-carbonyl}piperazine-1-carbonyl)-6-azaspiro[2.5]octane', None]	373.146013	1.6852699999999998	positive	enamdisc	pluskal_enamine_5008_O8_id
DOCDVINDUHZPPN-UHFFFAOYSA-N	DOCDVINDUHZPPN	CN(C)S(=O)(=O)CCNCc1c2ncccc2ccc1	CN(C)S(=O)(=O)CCNCc1c2ncccc2ccc1	CHEMBL5090584	['CHEMBL5090584', 'BDBM50585919', 'N,N-dimethyl-2-{[(quinolin-8-yl)methyl]amino}ethane-1-sulfonamide', 'CHEMBL5090584', 'N,N-dimethyl-2-{[(quinolin-8-yl)methyl]amino}ethane-1-sulfonamide', None]	293.119798	0.7326700000000006	positive	enamdisc	pluskal_enamine_5008_O8_id
WTGJWJOAHUMRGU-UHFFFAOYSA-N	WTGJWJOAHUMRGU	Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1	Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1	Z2002025223	['Z2002025223', 'N-[2-(cyclohexylsulfanyl)ethyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine', 'Z2002025223', 'N-[2-(cyclohexylsulfanyl)ethyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine', None]	309.187483	3.693400000000003	positive	enamdisc	pluskal_enamine_5008_O8_id
OTJIKMISAJTLOM-UHFFFAOYSA-N	OTJIKMISAJTLOM	CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1	CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1	1-{1-[(2-chlorophenyl)carbamoyl]ethyl}-4-hydroxypiperidine-4-carboxamide	['1-{1-[(2-chlorophenyl)carbamoyl]ethyl}-4-hydroxypiperidine-4-carboxamide']	325.119319	0.59859	both	enamdisc	pluskal_enamine_5008_O8_id
RYYJQRWPFYDTQY-UHFFFAOYSA-N	RYYJQRWPFYDTQY	O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2nc3ccccn3c2=O)cc1	O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2nc3ccccn3c2=O)cc1	Z509241776	['Z509241776', 'N-{4-[2-(azepan-1-yl)acetamido]phenyl}-2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetamide', 'Z509241776', 'N-{4-[2-(azepan-1-yl)acetamido]phenyl}-2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetamide', None]	422.206639	1.87366	positive	enamdisc	pluskal_enamine_5008_O8_id
FCCKRONRKUMFBT-UHFFFAOYSA-N	FCCKRONRKUMFBT	O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CC2)cs1	O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CC2)cs1	AKOS026855460	['AKOS026855460', 'Z740603378', '4-[benzyl(cyclopropyl)sulfamoyl]thiophene-2-carboxylic acid', 'AKOS026855460', '4-[benzyl(cyclopropyl)sulfamoyl]thiophene-2-carboxylic acid', None]	337.04425	2.5821700000000014	negative	enamdisc	pluskal_enamine_5008_O8_id
NOYVPNJKZVRJAC-UHFFFAOYSA-N	NOYVPNJKZVRJAC	O=C(Nc1c(F)cc(OC(F)F)cc1)c1cc(Nc2ncccn2)ccc1	O=C(Nc1c(F)cc(OC(F)F)cc1)c1cc(Nc2ncccn2)ccc1	Z2015559955	['Z2015559955', 'N-[4-(difluoromethoxy)-2-fluorophenyl]-3-(pyrimidin-2-ylamino)benzamide', 'N-[4-(difluoromethoxy)-2-fluorophenyl]-3-[(pyrimidin-2-yl)amino]benzamide', 'Z2015559955', 'N-[4-(difluoromethoxy)-2-fluorophenyl]-3-[(pyrimidin-2-yl)amino]benzamide', None]	374.09906	2.554050000000001	both	enamdisc	pluskal_enamine_5008_O9_id
OPCLWPSFLICLOC-UHFFFAOYSA-N	OPCLWPSFLICLOC	Cc1ccc(-c2nn(CC(=O)N(C)c3ccc(F)cc3)nn2)cc1	Cc1ccc(-c2nn(CC(=O)N(C)c3ccc(F)cc3)nn2)cc1	AKOS034555187	['AKOS034555187', 'Z738791036', 'N-(4-fluorophenyl)-N-methyl-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide', 'N-(4-fluorophenyl)-N-methyl-2-[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide', 'AKOS034555187', 'N-(4-fluorophenyl)-N-methyl-2-[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide', None]	325.133888	1.63528	positive	enamdisc	pluskal_enamine_5008_O9_id
KTURMYPHLBMTGR-UHFFFAOYSA-N	KTURMYPHLBMTGR	CC(=O)N1CCC(NC(=O)C2CCCCN2C(=O)c2n[nH]c(=O)cc2)c2ccccc21	CC(=O)N1CCC(NC(=O)C2CCCCN2C(=O)c2n[nH]c(=O)cc2)c2ccccc21	Z1523178777	['Z1523178777', 'N-(1-acetyl-1,2,3,4-tetrahydroquinolin-4-yl)-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxamide', 'Z1523178777', 'N-(1-acetyl-1,2,3,4-tetrahydroquinolin-4-yl)-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxamide', None]	423.190654	1.78856	both	enamdisc	pluskal_enamine_5008_O9_id
YALPHRNFIXCABU-CYBMUJFWSA-N	YALPHRNFIXCABU	CC(C)C(NC(=O)c1cc2c(cc1)OCCCO2)C(=O)O	CC(C)[C@@H](NC(=O)c1cc2c(cc1)OCCCO2)C(=O)O	AKOS017537310	['AKOS017537310', 'Z1263876558', '(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylbutanoic acid', '(2R)-2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)formamido]-3-methylbutanoic acid', 'AKOS017537310', '(2R)-2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)formamido]-3-methylbutanoic acid', None]	293.126323	0.7073699999999998	both	enamdisc	pluskal_enamine_5008_O9_id
LSGXDMNZDMFXSV-UHFFFAOYSA-N	LSGXDMNZDMFXSV	O=C1Cc2c(ccc(CCCc3nc(-c4ccc(F)cc4)no3)c2)N1	O=C1Cc2c(ccc(CCCc3nc(-c4ccc(F)cc4)no3)c2)N1	Z1169884390	['Z1169884390', '5-{3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}-2,3-dihydro-1H-indol-2-one', 'Z1169884390', '5-{3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}-2,3-dihydro-1H-indol-2-one', None]	337.122655	2.6208400000000003	positive	enamdisc	pluskal_enamine_5008_O9_id
OLUWYUWFSXTLOL-UHFFFAOYSA-N	OLUWYUWFSXTLOL	COC1(CNC(=O)N2CCN(C3CC3)C(=O)C2)CCCCC1	COC1(CNC(=O)N2CCN(C3CC3)C(=O)C2)CCCCC1	Z1735162393	['Z1735162393', '4-cyclopropyl-N-[(1-methoxycyclohexyl)methyl]-3-oxopiperazine-1-carboxamide', 'Z1735162393', '4-cyclopropyl-N-[(1-methoxycyclohexyl)methyl]-3-oxopiperazine-1-carboxamide', None]	309.205242	1.3518999999999997	positive	enamdisc	pluskal_enamine_5008_O9_id
BZEMHIIJBJBJOS-UHFFFAOYSA-N	BZEMHIIJBJBJOS	Cn1cnc(C(=O)N2CCCC2c2ccc(F)cc2)c1	Cn1cnc(C(=O)N2CCCC2c2ccc(F)cc2)c1	Z1526918423	['Z1526918423', '4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-imidazole', 'Z1526918423', '4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-imidazole', None]	273.12774	2.42708	positive	enamdisc	pluskal_enamine_5008_O9_id
UIBALEWEJJUAAQ-UHFFFAOYSA-N	UIBALEWEJJUAAQ	CC(=O)N1CCC(CNc2c3ncn(-c4ccccc4)c3ncn2)CC1	CC(=O)N1CCC(CNc2c3ncn(-c4ccccc4)c3ncn2)CC1	Z2233982008	['Z2233982008', '1-(4-{[(9-phenyl-9H-purin-6-yl)amino]methyl}piperidin-1-yl)ethan-1-one', 'Z2233982008', '1-(4-{[(9-phenyl-9H-purin-6-yl)amino]methyl}piperidin-1-yl)ethan-1-one', None]	350.185509	1.4868599999999994	positive	enamdisc	pluskal_enamine_5008_O9_id
YPHUMSVBFVDPHA-UHFFFAOYSA-N	YPHUMSVBFVDPHA	CCOc1c(C)cc(S(=O)(=O)N2CCOc3c2c(C)nn3C)cc1	CCOc1c(C)cc(S(=O)(=O)N2CCOc3c2c(C)nn3C)cc1	Z1593141070	['Z1593141070', '4-(4-ethoxy-3-methylbenzenesulfonyl)-1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]oxazine', 'Z1593141070', '4-(4-ethoxy-3-methylbenzenesulfonyl)-1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]oxazine', None]	351.125277	0.5004800000000003	positive	enamdisc	pluskal_enamine_5008_O10_id
ULQLSIDOGUXMRX-UHFFFAOYSA-N	ULQLSIDOGUXMRX	COc1ncc(-c2noc(-c3c(O)cc(NC(=O)c4cc(F)cc(F)c4)cc3)n2)cc1	COc1ncc(-c2noc(-c3c(O)cc(NC(=O)c4cc(F)cc(F)c4)cc3)n2)cc1	Z1672836099	['Z1672836099', '3,5-difluoro-N-{3-hydroxy-4-[3-(6-methoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}benzamide', 'Z1672836099', '3,5-difluoro-N-{3-hydroxy-4-[3-(6-methoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}benzamide', None]	424.098311	1.92312	both	enamdisc	pluskal_enamine_5008_O10_id
ZERGEVKJOVFCSR-UHFFFAOYSA-N	ZERGEVKJOVFCSR	CC(NC(=O)c1nn(-c2ccccc2)nc1)c1ccccn1	CC(NC(=O)c1nn(-c2ccccc2)nc1)c1ccccn1	Z51810074	['Z51810074', '2-phenyl-N-[1-(pyridin-2-yl)ethyl]-2H-1,2,3-triazole-4-carboxamide', 'Z51810074', '2-phenyl-N-[1-(pyridin-2-yl)ethyl]-2H-1,2,3-triazole-4-carboxamide', None]	293.12766	1.85387	positive	enamdisc	pluskal_enamine_5008_O10_id
VAMGGIKRIWWUAC-UHFFFAOYSA-N	VAMGGIKRIWWUAC	Cc1cc(C(=O)Nc2cc(F)c(-n3nc(C)cc3C)cc2)ncn1	Cc1cc(C(=O)Nc2cc(F)c(-n3nc(C)cc3C)cc2)ncn1	Z1527474971	['Z1527474971', 'N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]-6-methylpyrimidine-4-carboxamide', 'Z1527474971', 'N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]-6-methylpyrimidine-4-carboxamide', None]	325.133888	2.1895	positive	enamdisc	pluskal_enamine_5008_O10_id
LVZCTQGTFNBNGQ-UHFFFAOYSA-N	LVZCTQGTFNBNGQ	CC1(c2ccc(F)cc2)CC1NC(=O)Cc1ccn[nH]1	CC1(c2ccc(F)cc2)CC1NC(=O)Cc1ccn[nH]1	Z1703978993	['Z1703978993', 'N-[2-(4-fluorophenyl)-2-methylcyclopropyl]-2-(1H-pyrazol-5-yl)acetamide', 'Z1703978993', 'N-[2-(4-fluorophenyl)-2-methylcyclopropyl]-2-(1H-pyrazol-5-yl)acetamide', None]	273.12774	1.82828	both	enamdisc	pluskal_enamine_5008_O10_id
ZRLWPMFJZWOWOM-UHFFFAOYSA-N	ZRLWPMFJZWOWOM	COc1ccccc1C1(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)CC1	COc1ccccc1C1(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)CC1	Z2180211705	['Z2180211705', '3-(4-chloro-1H-pyrazol-1-yl)-N-{[1-(2-methoxyphenyl)cyclopropyl]methyl}pyrrolidine-1-carboxamide', 'Z2180211705', '3-(4-chloro-1H-pyrazol-1-yl)-N-{[1-(2-methoxyphenyl)cyclopropyl]methyl}pyrrolidine-1-carboxamide', None]	374.150954	2.7161800000000005	positive	enamdisc	pluskal_enamine_5008_O10_id
CLVOTMUAKMPNOF-UHFFFAOYSA-N	CLVOTMUAKMPNOF	O=C(CCc1c(F)c(F)ccc1)N1CCCC(c2n[nH]c(=O)o2)C1	O=C(CCc1c(F)c(F)ccc1)N1CCCC(c2n[nH]c(=O)o2)C1	Z2027112710	['Z2027112710', '5-[1-[3-(2,3-difluorophenyl)propanoyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one', '5-{1-[3-(2,3-difluorophenyl)propanoyl]piperidin-3-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one', 'Z2027112710', '5-{1-[3-(2,3-difluorophenyl)propanoyl]piperidin-3-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one', None]	337.123798	2.7703700000000007	both	enamdisc	pluskal_enamine_5008_O10_id
ONEFRAHKNNPOPK-UHFFFAOYSA-N	ONEFRAHKNNPOPK	COCCOc1ncc(CNc2c(Cl)c(=O)[nH]nc2)cc1	COCCOc1ncc(CNc2c(Cl)c(=O)[nH]nc2)cc1	Z645525122	['Z645525122', '4-chloro-5-({[6-(2-methoxyethoxy)pyridin-3-yl]methyl}amino)-2,3-dihydropyridazin-3-one', 'Z645525122', '4-chloro-5-({[6-(2-methoxyethoxy)pyridin-3-yl]methyl}amino)-2,3-dihydropyridazin-3-one', None]	310.083268	1.4577600000000002	positive	enamdisc	pluskal_enamine_5008_O10_id
JPBLBVKKODWYAD-UHFFFAOYSA-N	JPBLBVKKODWYAD	O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1	O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1	AKOS033924539	['AKOS033924539', 'Z2476551693', '2-[3-(3-Cyclopentylpyrrolidin-1-yl)sulfonylphenyl]acetic acid', '2-{3-[(3-cyclopentylpyrrolidin-1-yl)sulfonyl]phenyl}acetic acid', 'AKOS033924539', '2-{3-[(3-cyclopentylpyrrolidin-1-yl)sulfonyl]phenyl}acetic acid', None]	337.134779	2.3517800000000006	both	enamdisc	pluskal_enamine_5008_O11_id
YFUFEIFNXRNXJX-LSDHHAIUSA-N	YFUFEIFNXRNXJX	CC(C)c1cc(C(=O)NC2C=CC(CO)C2)nn1-c1ccccc1	CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1	Z1472545802	['Z1472545802', 'N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', 'Z1472545802', 'N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-phenyl-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', None]	325.179027	2.3630700000000004	positive	enamdisc	pluskal_enamine_5008_O11_id
ZUCCHFFQJLRXDC-UHFFFAOYSA-N	ZUCCHFFQJLRXDC	Cn1cc(C(=O)N2CCCC2c2cc(F)ccc2)cn1	Cn1cc(C(=O)N2CCCC2c2cc(F)ccc2)cn1	AKOS030307877	['AKOS030307877', 'Z739593062', '4-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-pyrazole', 'AKOS030307877', '4-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-pyrazole', None]	273.12774	2.42708	positive	enamdisc	pluskal_enamine_5008_O11_id
WAABKHDYTDWMFE-UHFFFAOYSA-N	WAABKHDYTDWMFE	COc1nccc(NC(=O)N2CCC(O)CC(C)(C)C2)c1	COc1nccc(NC(=O)N2CCC(O)CC(C)(C)C2)c1	5-hydroxy-N-(2-methoxypyridin-4-yl)-3,3-dimethylazepane-1-carboxamide	['5-hydroxy-N-(2-methoxypyridin-4-yl)-3,3-dimethylazepane-1-carboxamide']	293.173942	1.2619799999999994	both	enamdisc	pluskal_enamine_5008_O11_id
MYYQPSVABQFBMS-UHFFFAOYSA-N	MYYQPSVABQFBMS	O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21	O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21	Z1420721469	['Z1420721469', '4-{3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-indole-1-carbonyl}-1,2-dihydropyridin-2-one', 'Z1420721469', '4-{3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-indole-1-carbonyl}-1,2-dihydropyridin-2-one', None]	351.158292	2.5412600000000003	both	enamdisc	pluskal_enamine_5008_O11_id
STLCPXUBVZCLGG-LWNNLKQOSA-N	STLCPXUBVZCLGG	CC(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1c(F)cncc1F	CC(NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1c(F)cncc1F	AKOS034810945	['AKOS034810945', 'Z2292643792', '(1R,9R)-N-[1-(3,5-difluoropyridin-4-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.0,2,7]trideca-2,4-diene-11-carboxamide', 'AKOS034810945', '(1R,9R)-N-[1-(3,5-difluoropyridin-4-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.0,2,7]trideca-2,4-diene-11-carboxamide', None]	374.155432	3.201870000000002	both	enamdisc	pluskal_enamine_5008_O11_id
WXZHODKVIRHJOZ-UHFFFAOYSA-N	WXZHODKVIRHJOZ	CN(C)CCOc1cccc(CNC(=O)N2CCCC2c2nc3ccccc3s2)c1	CN(C)CCOc1cccc(CNC(=O)N2CCCC2c2nc3ccccc3s2)c1	Z507415348	['Z507415348', '2-(1,3-benzothiazol-2-yl)-N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)pyrrolidine-1-carboxamide', 'Z507415348', '2-(1,3-benzothiazol-2-yl)-N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)pyrrolidine-1-carboxamide', None]	424.193297	3.283150000000002	positive	enamdisc	pluskal_enamine_5008_O11_id
XYZDSFWEYGDENC-UHFFFAOYSA-N	XYZDSFWEYGDENC	Cc1nsc(N2CCN(C(=O)C3(NC(N)=O)CC3)CC2)n1	Cc1nsc(N2CCN(C(=O)C3(NC(N)=O)CC3)CC2)n1	Z1559753128	['Z1559753128', '{1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropyl}urea', 'Z1559753128', '{1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropyl}urea', None]	310.121195	-0.7392999999999992	both	enamdisc	pluskal_enamine_5008_O11_id
UZIKCUIYOOEMND-UHFFFAOYSA-N	UZIKCUIYOOEMND	O=C(CC1CNC2CCCCC12)Nc1cncc(-c2ccn[nH]2)c1	O=C(CC1CNC2CCCCC12)Nc1cncc(-c2ccn[nH]2)c1	2-(octahydro-1H-indol-3-yl)-N-[5-(1H-pyrazol-3-yl)pyridin-3-yl]acetamide	['2-(octahydro-1H-indol-3-yl)-N-[5-(1H-pyrazol-3-yl)pyridin-3-yl]acetamide']	325.19026	1.81787	both	enamdisc	pluskal_enamine_5008_O12_id
BAIWAQOJCZNHCG-UHFFFAOYSA-N	BAIWAQOJCZNHCG	CCOc1c(OCC(=O)O)ccc(C(=O)N(C)CC2CCCCO2)c1	CCOc1c(OCC(=O)O)ccc(C(=O)N(C)CC2CCCCO2)c1	AKOS026157064	['AKOS026157064', 'Z1603750232', '2-(2-ethoxy-4-{methyl[(oxan-2-yl)methyl]carbamoyl}phenoxy)acetic acid', 'AKOS026157064', '2-(2-ethoxy-4-{methyl[(oxan-2-yl)methyl]carbamoyl}phenoxy)acetic acid', None]	351.168188	1.21027	both	enamdisc	pluskal_enamine_5008_O12_id
PUPVTORSFFWNOH-UHFFFAOYSA-N	PUPVTORSFFWNOH	CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1	CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1	1448034-15-8	"['1448034-15-8'
 '3-METHANESULFONYL-1-(4-PHENYLOXANE-4-CARBONYL)PYRROLIDINE'
 '(3-(methylsulfonyl)pyrrolidin-1-yl)(4-phenyltetrahydro-2H-pyran-4-yl)methanone'
 'AKOS024557970' 'VU0549010-1' 'F6435-0453' 'Z2004652558'
 '(3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone']"	337.134779	1.3255899999999998	positive	enamdisc	pluskal_enamine_5008_O12_id
LVBPHMPMJSABPC-UHFFFAOYSA-N	LVBPHMPMJSABPC	CN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)NCC1(Cc3ccccc3)CC1)C2	CN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)NCC1(Cc3ccccc3)CC1)C2	Z2043933756	['Z2043933756', 'N-[(1-benzylcyclopropyl)methyl]-5-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z2043933756', 'N-[(1-benzylcyclopropyl)methyl]-5-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	427.192963	2.7553600000000014	both	enamdisc	pluskal_enamine_5008_O12_id
SWHZSLVPYAGDEU-UHFFFAOYSA-N	SWHZSLVPYAGDEU	CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1	CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1	Z1870075979	['Z1870075979', 'N-{1-[1-(morpholin-4-yl)cyclopentyl]ethyl}-5-(1H-pyrazol-3-yl)thiophene-2-carboxamide', 'Z1870075979', 'N-{1-[1-(morpholin-4-yl)cyclopentyl]ethyl}-5-(1H-pyrazol-3-yl)thiophene-2-carboxamide', None]	374.177647	2.4667700000000004	both	enamdisc	pluskal_enamine_5008_O12_id
VFLXCKJXUIFSHN-UHFFFAOYSA-N	VFLXCKJXUIFSHN	Cn1ccc(C(=O)N2CCCC2c2cc(F)ccc2)n1	Cn1ccc(C(=O)N2CCCC2c2cc(F)ccc2)n1	HMS3457M22	"['HMS3457M22' 'AKOS021868321' 'Z1068445366'
 '3-[2-(3-FLUOROPHENYL)PYRROLIDINE-1-CARBONYL]-1-METHYL-1H-PYRAZOLE']"	273.12774	2.427080000000001	positive	enamdisc	pluskal_enamine_5008_O12_id
ZMKNHWJRRLEICM-UHFFFAOYSA-N	ZMKNHWJRRLEICM	COc1cc(C)cc(CNC(=O)c2c3nc(C)ccn3nc2)c1	COc1cc(C)cc(CNC(=O)c2c3nc(C)ccn3nc2)c1	AKOS033382009	['AKOS033382009', 'N-[(3-methoxy-5-methylphenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide', 'AKOS033382009', 'N-[(3-methoxy-5-methylphenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	310.142976	1.3892799999999996	positive	enamdisc	pluskal_enamine_5008_O12_id
ODVYPBVMICFBFA-UHFFFAOYSA-N	ODVYPBVMICFBFA	CCN(CC)C(=O)NCC1(COC)CCNCC1	CCN(CC)C(=O)NCC1(COC)CCNCC1	AKOS026807409	['AKOS026807409', '3,3-diethyl-1-{[4-(methoxymethyl)piperidin-4-yl]methyl}urea hydrochloride', 'AKOS026807409', '3,3-diethyl-1-{[4-(methoxymethyl)piperidin-4-yl]methyl}urea hydrochloride', None]	257.210327	1.0539999999999998	positive	enamdisc	pluskal_enamine_5008_O12_id
PWOWBTBNQPPTBY-UHFFFAOYSA-N	PWOWBTBNQPPTBY	COc1c(OC)cc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1	COc1c(OC)cc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1	Z140977878	['Z140977878', 'N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-2-[(3,4-dimethoxyphenyl)formamido]acetamide', 'Z140977878', 'N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-2-[(3,4-dimethoxyphenyl)formamido]acetamide', None]	430.164105	1.4326300000000007	both	enamdisc	pluskal_enamine_5008_O13_id
GURGVSIAWWARHF-UHFFFAOYSA-N	GURGVSIAWWARHF	COc1cccc(CCNC(=O)NCc2cnc(-n3ccnc3)cc2)c1	COc1cccc(CCNC(=O)NCc2cnc(-n3ccnc3)cc2)c1	AKOS034404043	['AKOS034404043', 'Z494134614', '1-[(6-Imidazol-1-ylpyridin-3-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]urea', '1-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-[2-(3-methoxyphenyl)ethyl]urea', 'AKOS034404043', '1-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-[2-(3-methoxyphenyl)ethyl]urea', None]	351.169525	1.5559599999999991	both	enamdisc	pluskal_enamine_5008_O13_id
KMEPVZROPUTANG-UHFFFAOYSA-N	KMEPVZROPUTANG	O=C(NCc1cc2c(cc1)COC2)NC1CCC(F)(F)CC1	O=C(NCc1cc2c(cc1)COC2)NC1CCC(F)(F)CC1	Z1538133962	['Z1538133962', '1-(4,4-difluorocyclohexyl)-3-[(1,3-dihydro-2-benzofuran-5-yl)methyl]urea', 'Z1538133962', '1-(4,4-difluorocyclohexyl)-3-[(1,3-dihydro-2-benzofuran-5-yl)methyl]urea', None]	310.149284	2.9297700000000013	both	enamdisc	pluskal_enamine_5008_O13_id
OYHNIFGWTDJNGN-UHFFFAOYSA-N	OYHNIFGWTDJNGN	Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1	Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1	Z228848968	['Z228848968', '1-(4-methylbenzenesulfonyl)-4-(pyrrolidine-2-carbonyl)piperazine', 'Z228848968', '1-(4-methylbenzenesulfonyl)-4-(pyrrolidine-2-carbonyl)piperazine', None]	337.146013	0.4172000000000007	positive	enamdisc	pluskal_enamine_5008_O13_id
ICLIQAWNKBYHPE-UHFFFAOYSA-N	ICLIQAWNKBYHPE	Cc1c(-c2ccccc2)nc(CCNC(=O)c2ccnn2C)s1	Cc1c(-c2ccccc2)nc(CCNC(=O)c2ccnn2C)s1	Z1333502262	['Z1333502262', '1-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide', 'Z1333502262', '1-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide', None]	326.120132	2.2803700000000005	positive	enamdisc	pluskal_enamine_5008_O13_id
GFMQAOSJAQHQQE-UHFFFAOYSA-N	GFMQAOSJAQHQQE	Cc1c(CNC(=O)C2CC2c2ccc(F)cc2)cn[nH]1	Cc1c(CNC(=O)C2CC2c2ccc(F)cc2)cn[nH]1	Z961716968	['Z961716968', '2-(4-fluorophenyl)-N-[(3-methyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide', 'Z961716968', '2-(4-fluorophenyl)-N-[(3-methyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide', None]	273.12774	2.11299	both	enamdisc	pluskal_enamine_5008_O13_id
IWBVPWKEMVBMOY-UHFFFAOYSA-N	IWBVPWKEMVBMOY	CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1	CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1	Z751594160	['Z751594160', '2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)-N-cyclohexyl-N-ethylacetamide', 'Z751594160', '2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)-N-cyclohexyl-N-ethylacetamide', None]	293.22156	2.09709	positive	enamdisc	pluskal_enamine_5008_O13_id
XWRBSCSXRPPQLW-UHFFFAOYSA-N	XWRBSCSXRPPQLW	CCc1nsc(N2CCCN(S(=O)(=O)CCCC(C)(C)C)CC2)n1	CCc1nsc(N2CCCN(S(=O)(=O)CCCC(C)(C)C)CC2)n1	Z2166486854	['Z2166486854', '1-(4,4-dimethylpentanesulfonyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane', 'Z2166486854', '1-(4,4-dimethylpentanesulfonyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane', None]	374.181018	2.33338	positive	enamdisc	pluskal_enamine_5008_O13_id
ZTASDFJLNLMMQX-UHFFFAOYSA-N	ZTASDFJLNLMMQX	COc1cc2nc(C)c(NCC3CCCO3)nc2cc1	COc1cc2nc(C)c(NCC3CCCO3)nc2cc1	Z2217663379	['Z2217663379', '6-methoxy-3-methyl-N-[(oxolan-2-yl)methyl]quinoxalin-2-amine', 'Z2217663379', '6-methoxy-3-methyl-N-[(oxolan-2-yl)methyl]quinoxalin-2-amine', None]	273.147727	1.2115699999999996	positive	enamdisc	pluskal_enamine_5008_O14_id
HNZNBYSPCOMBJQ-UHFFFAOYSA-N	HNZNBYSPCOMBJQ	Cc1c2[nH]cc(CCN3C(=O)C4CC5CCCCC5N4C3=O)c2ccc1	Cc1c2[nH]cc(CCN3C(=O)C4CC5CCCCC5N4C3=O)c2ccc1	AKOS031169256	['AKOS031169256', 'Z1612525453', '2-[2-(7-methyl-1H-indol-3-yl)ethyl]-decahydro-1H-imidazo[1,5-a]indole-1,3-dione', 'AKOS031169256', '2-[2-(7-methyl-1H-indol-3-yl)ethyl]-decahydro-1H-imidazo[1,5-a]indole-1,3-dione', None]	351.194677	3.076280000000001	both	enamdisc	pluskal_enamine_5008_O14_id
IPSDMIRDIMHPHG-UHFFFAOYSA-N	IPSDMIRDIMHPHG	O=C1CCCc2c(ccc(C(=O)N3CC(c4ccccc4)C4CCCC43)c2)N1	O=C1CCCc2c(ccc(C(=O)N3CC(c4ccccc4)C4CCCC43)c2)N1	Z2089229568	['Z2089229568', '7-{3-phenyl-octahydrocyclopenta[b]pyrrole-1-carbonyl}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', 'Z2089229568', '7-{3-phenyl-octahydrocyclopenta[b]pyrrole-1-carbonyl}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', None]	374.199428	3.8249600000000026	positive	enamdisc	pluskal_enamine_5008_O14_id
HHOCHKPSCDTLDN-UHFFFAOYSA-N	HHOCHKPSCDTLDN	COC(=O)c1cccc(C#Cc2cc(NC(=O)N3CCn4nnc(CO)c4C3)ccc2)c1	COC(=O)c1cccc(C#Cc2cc(NC(=O)N3CCn4nnc(CO)c4C3)ccc2)c1	Z2234928692	['Z2234928692', 'methyl 3-[2-(3-{[3-(hydroxymethyl)-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazine-5-carbonyl]amino}phenyl)ethynyl]benzoate', 'Z2234928692', 'methyl 3-[2-(3-{[3-(hydroxymethyl)-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazine-5-carbonyl]amino}phenyl)ethynyl]benzoate', None]	431.159354	1.3503399999999997	both	enamdisc	pluskal_enamine_5008_O14_id
RMLQNCQBBKUYGF-UHFFFAOYSA-N	RMLQNCQBBKUYGF	O=S(=O)(C1CCN(c2nccc(CO)n2)CC1)N1CCCC1	O=S(=O)(C1CCN(c2nccc(CO)n2)CC1)N1CCCC1	{2-[4-(pyrrolidine-1-sulfonyl)piperidin-1-yl]pyrimidin-4-yl}methanol	['{2-[4-(pyrrolidine-1-sulfonyl)piperidin-1-yl]pyrimidin-4-yl}methanol']	326.141262	-0.0720200000000002	positive	enamdisc	pluskal_enamine_5008_O14_id
SNEWOHRCVNRHCU-UHFFFAOYSA-N	SNEWOHRCVNRHCU	NC1(CNC(=O)c2ccc(OCc3ccccc3)cc2)CCC1	NC1(CNC(=O)c2ccc(OCc3ccccc3)cc2)CCC1	Z2439126803	['Z2439126803', 'N-[(1-aminocyclobutyl)methyl]-4-(benzyloxy)benzamide', 'Z2439126803', 'N-[(1-aminocyclobutyl)methyl]-4-(benzyloxy)benzamide', None]	310.168128	2.30497	positive	enamdisc	pluskal_enamine_5008_O14_id
DJAPNHITJXFMDI-UHFFFAOYSA-N	DJAPNHITJXFMDI	O=C(NCCc1ccc(O)cc1)Nc1nn(Cc2ccccn2)cc1	O=C(NCCc1ccc(O)cc1)Nc1nn(Cc2ccccn2)cc1	Z1508523889	['Z1508523889', '1-[2-(4-hydroxyphenyl)ethyl]-3-{1-[(pyridin-2-yl)methyl]-1H-pyrazol-3-yl}urea', 'Z1508523889', '1-[2-(4-hydroxyphenyl)ethyl]-3-{1-[(pyridin-2-yl)methyl]-1H-pyrazol-3-yl}urea', None]	337.153875	1.44376	both	enamdisc	pluskal_enamine_5008_O14_id
CWRRDXVGJQRYIX-UHFFFAOYSA-N	CWRRDXVGJQRYIX	CCc1c(NC(=O)NC(C)c2ncc(C)s2)c(C)no1	CCc1c(NC(=O)NC(C)c2ncc(C)s2)c(C)no1	Z1531838977	['Z1531838977', '3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea', 'Z1531838977', '3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea', None]	294.115047	2.5935900000000007	both	enamdisc	pluskal_enamine_5008_O14_id
QRUALNSEQSJOOY-UHFFFAOYSA-N	QRUALNSEQSJOOY	O=C(NCC(O)C1CCCC1)c1cc2c(nccc2)[nH]1	O=C(NCC(O)C1CCCC1)c1cc2c(nccc2)[nH]1	Z2331105229	['Z2331105229', 'N-(2-cyclopentyl-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide', 'Z2331105229', 'N-(2-cyclopentyl-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide', None]	273.147727	1.3606699999999994	both	enamdisc	pluskal_enamine_5008_O15_id
BJTBDZVOSPIJGS-UHFFFAOYSA-N	BJTBDZVOSPIJGS	CC1(C)CN(C(=O)NCc2nc(C3CC3)no2)C1c1ccccc1	CC1(C)CN(C(=O)NCc2nc(C3CC3)no2)C1c1ccccc1	N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,3-dimethyl-2-phenylazetidine-1-carboxamide	['N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,3-dimethyl-2-phenylazetidine-1-carboxamide']	326.174276	3.0755700000000017	positive	enamdisc	pluskal_enamine_5008_O15_id
FOSNRSCFSTZKSU-UHFFFAOYSA-N	FOSNRSCFSTZKSU	Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2	Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2	2-(3-fluorophenyl)-4-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]morpholine	['2-(3-fluorophenyl)-4-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]morpholine']	435.139448	3.717550000000003	both	enamdisc	pluskal_enamine_5008_O15_id
HESFHSQDSGRBRT-UHFFFAOYSA-N	HESFHSQDSGRBRT	COc1cccc(C2(NC(=O)C3CCCc4c3cccc4O)CC2)c1	COc1cccc(C2(NC(=O)C3CCCc4c3cccc4O)CC2)c1	Z1833629327	['Z1833629327', '5-hydroxy-N-[1-(3-methoxyphenyl)cyclopropyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide', 'Z1833629327', '5-hydroxy-N-[1-(3-methoxyphenyl)cyclopropyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide', None]	337.167794	2.53725	both	enamdisc	pluskal_enamine_5008_O15_id
XOLSMDPSOLWHLD-UHFFFAOYSA-N	XOLSMDPSOLWHLD	O=C(NCc1cn2ccsc2n1)NC1CCC(O)CC1	O=C(NCc1cn2ccsc2n1)NC1CCC(O)CC1	1-(4-hydroxycyclohexyl)-3-({imidazo[2,1-b][1,3]thiazol-6-yl}methyl)urea	['1-(4-hydroxycyclohexyl)-3-({imidazo[2,1-b][1,3]thiazol-6-yl}methyl)urea']	294.115047	1.22958	positive	enamdisc	pluskal_enamine_5008_O15_id
FZDCFWIXFNFTIE-UHFFFAOYSA-N	FZDCFWIXFNFTIE	O=C(O)C1CN(S(=O)(=O)c2cscc2)CCC1(F)F	O=C(O)C1CN(S(=O)(=O)c2cscc2)CCC1(F)F	Z2066080641	['Z2066080641', '4,4-difluoro-1-(thiophene-3-sulfonyl)piperidine-3-carboxylic acid', 'Z2066080641', '4,4-difluoro-1-(thiophene-3-sulfonyl)piperidine-3-carboxylic acid', None]	311.009756	1.3705900000000004	negative	enamdisc	pluskal_enamine_5008_O15_id
WVSZQHUYZRLPFB-UHFFFAOYSA-N	WVSZQHUYZRLPFB	O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cnccc3)c(F)cc2N1	O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cnccc3)c(F)cc2N1	7-fluoro-6-{[2-(pyridin-3-yl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one	['7-fluoro-6-{[2-(pyridin-3-yl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one']	375.105291	2.03316	both	enamdisc	pluskal_enamine_5008_O15_id
NFOGNOBUMDRYGB-ZIAGYGMSSA-N	NFOGNOBUMDRYGB	COCC(=O)NC1CN(C(=O)N(C)CC(C)C)CC1c1nccn1C	COCC(=O)N[C@@H]1CN(C(=O)N(C)CC(C)C)C[C@H]1c1nccn1C	Z3061883486	['Z3061883486', '(3S,4R)-3-(2-methoxyacetamido)-N-methyl-4-(1-methyl-1H-imidazol-2-yl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide', 'Z3061883486', '(3S,4R)-3-(2-methoxyacetamido)-N-methyl-4-(1-methyl-1H-imidazol-2-yl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide', None]	351.22704	0.6035900000000018	positive	enamdisc	pluskal_enamine_5008_O15_id
ILFRJMBCYSZGLX-UHFFFAOYSA-N	ILFRJMBCYSZGLX	O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCCCC1c1ccncc1	O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCCCC1c1ccncc1	Z2948566815	['Z2948566815', '6-cyclopropyl-3-[2-(pyridin-4-yl)azepane-1-carbonyl]pyridin-2-ol', 'Z2948566815', '6-cyclopropyl-3-[2-(pyridin-4-yl)azepane-1-carbonyl]pyridin-2-ol', None]	337.179027	4.1405600000000025	both	enamdisc	pluskal_enamine_5008_O16_id
OTNCBFIAXVLXQN-UHFFFAOYSA-N	OTNCBFIAXVLXQN	CCc1nnc2ccc(N3CCOC4(CCC4)C3)nn12	CCc1nnc2ccc(N3CCOC4(CCC4)C3)nn12	Z1552217271	['Z1552217271', '8-{3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-5-oxa-8-azaspiro[3.5]nonane', 'Z1552217271', '8-{3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-5-oxa-8-azaspiro[3.5]nonane', None]	273.15896	0.7964699999999998	positive	enamdisc	pluskal_enamine_5008_O16_id
IVAVXZMDHOOPDA-UHFFFAOYSA-N	IVAVXZMDHOOPDA	OCC1CN(Cc2nc(-c3cc(C(F)(F)F)ccc3)no2)c2ccccc21	OCC1CN(Cc2nc(-c3cc(C(F)(F)F)ccc3)no2)c2ccccc21	[1-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydro-1H-indol-3-yl]methanol	['[1-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydro-1H-indol-3-yl]methanol']	375.119461	2.926740000000001	positive	enamdisc	pluskal_enamine_5008_O16_id
NDUQEIJJUVBIMT-UHFFFAOYSA-N	NDUQEIJJUVBIMT	CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(N3CCOCC3)cc(F)c2)cc1	CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(N3CCOCC3)cc(F)c2)cc1	Z997825804	['Z997825804', 'N,N-diethyl-4-{[3-fluoro-5-(morpholin-4-yl)phenyl]sulfamoyl}benzamide', 'Z997825804', 'N,N-diethyl-4-{[3-fluoro-5-(morpholin-4-yl)phenyl]sulfamoyl}benzamide', None]	435.162806	2.02116	both	enamdisc	pluskal_enamine_5008_O16_id
RMASBNKBGDTBGT-UHFFFAOYSA-N	RMASBNKBGDTBGT	O=c1c(Cl)c(N2CCCC2)cnn1-c1c(F)cc(F)cc1	O=c1c(Cl)c(N2CCCC2)cnn1-c1c(F)cc(F)cc1	Z641231622	['Z641231622', '4-chloro-2-(2,4-difluorophenyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one', 'Z641231622', '4-chloro-2-(2,4-difluorophenyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one', None]	311.063696	3.093570000000001	positive	enamdisc	pluskal_enamine_5008_O16_id
QYQYLFFGSYWFNS-UHFFFAOYSA-N	QYQYLFFGSYWFNS	O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1	O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1	AKOS026151487	['AKOS026151487', 'Z1603711447', '3-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-amido]oxolane-3-carboxylic acid', 'AKOS026151487', '3-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-amido]oxolane-3-carboxylic acid', None]	352.082599	0.6721900000000001	both	enamdisc	pluskal_enamine_5008_O16_id
DANKSBOHTLNKQF-GVHYBUMESA-N	DANKSBOHTLNKQF	CC1(C)CN(C(=O)C2CCC(=O)N2)CC(C(F)(F)F)O1	CC1(C)CN(C(=O)[C@H]2CCC(=O)N2)CC(C(F)(F)F)O1	Z2210048771	['Z2210048771', '(5R)-5-[2,2-dimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]pyrrolidin-2-one', 'Z2210048771', '(5R)-5-[2,2-dimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]pyrrolidin-2-one', None]	294.119127	0.8332999999999999	both	enamdisc	pluskal_enamine_5008_O16_id
GRJLXWBXDGYECL-UHFFFAOYSA-N	GRJLXWBXDGYECL	Cc1cc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)ccc1	Cc1cc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)ccc1	Z2004909892	['Z2004909892', '1,6-dimethyl-4-[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]piperazin-2-one', 'Z2004909892', '1,6-dimethyl-4-[5-methyl-2-(3-methylphenyl)-1H-imidazole-4-carbonyl]piperazin-2-one', None]	326.174276	1.4520899999999997	both	enamdisc	pluskal_enamine_5008_O16_id
KNCSVZIGQJKBRA-UHFFFAOYSA-N	KNCSVZIGQJKBRA	CC(=O)N1CCC(C)(c2nc(-c3cc4ccccc4o3)no2)C1	CC(=O)N1CCC(C)(c2nc(-c3cc4ccccc4o3)no2)C1	Z1393235158	['Z1393235158', '1-{3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylpyrrolidin-1-yl}ethan-1-one', 'Z1393235158', '1-{3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylpyrrolidin-1-yl}ethan-1-one', None]	311.126991	2.12955	positive	enamdisc	pluskal_enamine_5008_O17_id
BISXDSCPYZQJTC-UHFFFAOYSA-N	BISXDSCPYZQJTC	Cc1c(F)ccc(C(=O)N2CCCN(CC(=O)O)CC2)c1	Cc1c(F)ccc(C(=O)N2CCCN(CC(=O)O)CC2)c1	AKOS012512166	['AKOS012512166', 'Z2912387852', '2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid', 'AKOS012512166', '2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid', None]	294.137971	1.2572	both	enamdisc	pluskal_enamine_5008_O17_id
VUYQEQBPRNDYJP-UHFFFAOYSA-N	VUYQEQBPRNDYJP	COc1nc(C)c(NC(=O)N2CC3(CCC3)C2c2ccccc2)cc1	COc1nc(C)c(NC(=O)N2CC3(CCC3)C2c2ccccc2)cc1	N-(6-methoxy-2-methylpyridin-3-yl)-1-phenyl-2-azaspiro[3.3]heptane-2-carboxamide	['N-(6-methoxy-2-methylpyridin-3-yl)-1-phenyl-2-azaspiro[3.3]heptane-2-carboxamide']	337.179027	3.205280000000002	positive	enamdisc	pluskal_enamine_5008_O17_id
LJVYTVIRDIZGJV-UHFFFAOYSA-N	LJVYTVIRDIZGJV	Cn1c(=O)n(C)c2c1ccc(NC(=O)CCC(=O)N1CCC(C)(c3ccccc3)CC1)n2	Cn1c(=O)n(C)c2c1ccc(NC(=O)CCC(=O)N1CCC(C)(c3ccccc3)CC1)n2	N-{1,3-dimethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}-4-(4-methyl-4-phenylpiperidin-1-yl)-4-oxobutanamide	['N-{1,3-dimethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}-4-(4-methyl-4-phenylpiperidin-1-yl)-4-oxobutanamide']	435.22704	2.6071500000000007	both	enamdisc	pluskal_enamine_5008_O17_id
BUGOMFNWKKYMEP-UHFFFAOYSA-N	BUGOMFNWKKYMEP	Cn1c(C(F)(F)F)nc2cncc(C(=O)N(CC3CC3)c3cccnc3)c21	Cn1c(C(F)(F)F)nc2cncc(C(=O)N(CC3CC3)c3cccnc3)c21	N-(cyclopropylmethyl)-1-methyl-N-(pyridin-3-yl)-2-(trifluoromethyl)-1H-imidazo[4,5-c]pyridine-7-carboxamide	['N-(cyclopropylmethyl)-1-methyl-N-(pyridin-3-yl)-2-(trifluoromethyl)-1H-imidazo[4,5-c]pyridine-7-carboxamide']	375.130695	2.5204500000000003	both	enamdisc	pluskal_enamine_5008_O17_id
NUCPFZFUNVWNEE-SNTRVMSOSA-N	NUCPFZFUNVWNEE	CC(C)(O)C1CCCN1C(=O)C1CC1c1ccccc1	CC(C)(O)C1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1	AKOS034807514	['AKOS034807514', 'Z2073162752', '[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone', '2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]pyrrolidin-2-yl}propan-2-ol', 'AKOS034807514', '2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]pyrrolidin-2-yl}propan-2-ol', None]	273.172879	2.4972900000000005	positive	enamdisc	pluskal_enamine_5008_O17_id
IQTWERMORRQDEA-UHFFFAOYSA-N	IQTWERMORRQDEA	FC(F)c1nnc2ccc(Sc3nnc(C4CCCCC4)o3)nn12	FC(F)c1nnc2ccc(Sc3nnc(C4CCCCC4)o3)nn12	Z1576523775	['Z1576523775', '2-cyclohexyl-5-{[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}-1,3,4-oxadiazole', 'Z1576523775', '2-cyclohexyl-5-{[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}-1,3,4-oxadiazole', None]	352.091787	3.1041500000000006	positive	enamdisc	pluskal_enamine_5008_O17_id
BKBMYIYZIXJKHQ-UHFFFAOYSA-N	BKBMYIYZIXJKHQ	Cn1ncc(C(=O)N2CCCC(c3nc(N)ncc3)C2)c1C1CC1	Cn1ncc(C(=O)N2CCCC(c3nc(N)ncc3)C2)c1C1CC1	Z1937351535	['Z1937351535', '4-[1-(5-cyclopropyl-1-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-amine', 'Z1937351535', '4-[1-(5-cyclopropyl-1-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-amine', None]	326.185509	1.14476	positive	enamdisc	pluskal_enamine_5008_O17_id
SPGWYVCFRNFVAF-UHFFFAOYSA-N	SPGWYVCFRNFVAF	O=C(NC1CCCC1)C1CCCN(c2ccccn2)C1	O=C(NC1CCCC1)C1CCCN(c2ccccn2)C1	Z594966222	['Z594966222', 'N-cyclopentyl-1-(pyridin-2-yl)piperidine-3-carboxamide', 'Z594966222', 'N-cyclopentyl-1-(pyridin-2-yl)piperidine-3-carboxamide', None]	273.184112	1.97619	positive	enamdisc	pluskal_enamine_5008_O18_id
CSRNPBGUYATGIH-UHFFFAOYSA-N	CSRNPBGUYATGIH	Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12	Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12	Z728950550	['Z728950550', 'N-[2-(furan-2-yl)-2-(piperidin-1-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', 'Z728950550', 'N-[2-(furan-2-yl)-2-(piperidin-1-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', None]	326.185509	1.96058	both	enamdisc	pluskal_enamine_5008_O18_id
PIZCRICRHWXWKR-UHFFFAOYSA-N	PIZCRICRHWXWKR	Cc1cc(N(C)C(=O)c2cc(C)nc3n[nH]c(C)c23)ccc1	Cc1cc(N(C)C(=O)c2cc(C)nc3n[nH]c(C)c23)ccc1	Z1050352476	['Z1050352476', 'N,3,6-trimethyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', 'Z1050352476', 'N,3,6-trimethyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', None]	294.148061	2.1318900000000003	positive	enamdisc	pluskal_enamine_5008_O18_id
OUDFQIINEGHYJF-UHFFFAOYSA-N	OUDFQIINEGHYJF	CCc1cc2c(cc1)occ2C(=O)N1CCCC1c1cn(C)nc1C	CCc1cc2c(cc1)occ2C(=O)N1CCCC1c1cn(C)nc1C	Z2072729166	['Z2072729166', '4-[1-(5-ethyl-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-1,3-dimethyl-1H-pyrazole', 'Z2072729166', '4-[1-(5-ethyl-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-1,3-dimethyl-1H-pyrazole', None]	337.179027	3.367160000000002	positive	enamdisc	pluskal_enamine_5008_O18_id
XPIMAFKZYCLXOO-UHFFFAOYSA-N	XPIMAFKZYCLXOO	CCc1cc2c(cc1)occ2C(=O)NC1CCCN(c2ncnc(N3CCOCC3)c2)C1	CCc1cc2c(cc1)occ2C(=O)NC1CCCN(c2ncnc(N3CCOCC3)c2)C1	Z2070785383	['Z2070785383', '5-ethyl-N-{1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}-1-benzofuran-3-carboxamide', 'Z2070785383', '5-ethyl-N-{1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}-1-benzofuran-3-carboxamide', None]	435.22704	1.7215399999999998	both	enamdisc	pluskal_enamine_5008_O18_id
GBZXNAOIWVQQPH-UHFFFAOYSA-N	GBZXNAOIWVQQPH	Cn1cc(-c2nn(C)cc2C(=O)NCc2cc(Cn3cccn3)ccc2)cn1	Cn1cc(-c2nn(C)cc2C(=O)NCc2cc(Cn3cccn3)ccc2)cn1	AKOS033582729	"['AKOS033582729', 'Z1764533842', ""1,1'-dimethyl-N-({3-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H,1'H-[3,4'-bipyrazole]-4-carboxamide"", 'AKOS033582729', ""1,1'-dimethyl-N-({3-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H,1'H-[3,4'-bipyrazole]-4-carboxamide"", None]"	375.180758	1.4512499999999993	both	enamdisc	pluskal_enamine_5008_O18_id
ZCDFGBGBOZXOGL-UHFFFAOYSA-N	ZCDFGBGBOZXOGL	COCC(=O)N1CCN(C(=O)NCc2ccc(C)s2)CC1	COCC(=O)N1CCN(C(=O)NCc2ccc(C)s2)CC1	Z506806096	['Z506806096', '4-(2-methoxyacetyl)-N-[(5-methylthiophen-2-yl)methyl]piperazine-1-carboxamide', 'Z506806096', '4-(2-methoxyacetyl)-N-[(5-methylthiophen-2-yl)methyl]piperazine-1-carboxamide', None]	311.130363	0.9472999999999998	positive	enamdisc	pluskal_enamine_5008_O18_id
XHOFZQBSRUCRKO-UHFFFAOYSA-N	XHOFZQBSRUCRKO	CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1	CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1	Z283711308	['Z283711308', 'N-{4-[butyl(methyl)sulfamoyl]phenyl}-3,3,3-trifluoropropanamide', 'Z283711308', 'N-{4-[butyl(methyl)sulfamoyl]phenyl}-3,3,3-trifluoropropanamide', None]	352.106848	2.509480000000001	both	enamdisc	pluskal_enamine_5008_O18_id
JKAVQMNFPGOCFE-UHFFFAOYSA-N	JKAVQMNFPGOCFE	Cc1c2c(=O)[nH]c(=O)[nH]c2nc(C(=O)N2CCC(F)(c3cc(C(F)(F)F)ccc3)C2)c1	Cc1c2c(=O)[nH]c(=O)[nH]c2nc(C(=O)N2CCC(F)(c3cc(C(F)(F)F)ccc3)C2)c1	Z2012462622	['Z2012462622', '7-{3-fluoro-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl}-2-hydroxy-5-methyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one', 'Z2012462622', '7-{3-fluoro-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl}-2-hydroxy-5-methyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one', None]	436.115853	3.8020400000000016	both	enamdisc	pluskal_enamine_5008_O19_id
RKOKYAWSOXSWIL-UHFFFAOYSA-N	RKOKYAWSOXSWIL	C=CCN(CC(=O)O)S(=O)(=O)c1cc2c(cc1)N(C(C)=O)CCC2	C=CCN(CC(=O)O)S(=O)(=O)c1cc2c(cc1)N(C(C)=O)CCC2	AKOS033574644	['AKOS033574644', 'Z1317738974', '2-[N-(prop-2-en-1-yl)-1-acetyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido]acetic acid', 'AKOS033574644', '2-[N-(prop-2-en-1-yl)-1-acetyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido]acetic acid', None]	352.109293	0.70367	both	enamdisc	pluskal_enamine_5008_O19_id
HGHQSTNTUQGSSA-UHFFFAOYSA-N	HGHQSTNTUQGSSA	O=C(c1ccnn1C1CCCC1)N1CCN(c2cncc3ccccc23)CC1	O=C(c1ccnn1C1CCCC1)N1CCN(c2cncc3ccccc23)CC1	Z1953217104	['Z1953217104', '4-[4-(1-cyclopentyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]isoquinoline', 'Z1953217104', '4-[4-(1-cyclopentyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]isoquinoline', None]	375.20591	2.645060000000001	positive	enamdisc	pluskal_enamine_5008_O19_id
CBSSFZWMRBTKGS-UHFFFAOYSA-N	CBSSFZWMRBTKGS	O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1	O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1	Z1551803790	['Z1551803790', 'N-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethyl]-2-(morpholin-4-yl)acetamide', 'Z1551803790', 'N-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethyl]-2-(morpholin-4-yl)acetamide', None]	337.182398	2.07228	positive	enamdisc	pluskal_enamine_5008_O19_id
HZMNQWUHEQKVLK-UHFFFAOYSA-N	HZMNQWUHEQKVLK	CCc1c(F)ccc(NC(C)c2nnnn2-c2ccccc2)c1	CCc1c(F)ccc(NC(C)c2nnnn2-c2ccccc2)c1	Z2067475145	['Z2067475145', '3-ethyl-4-fluoro-N-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]aniline', 'Z2067475145', '3-ethyl-4-fluoro-N-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)ethyl]aniline', None]	311.154624	2.856860000000001	both	enamdisc	pluskal_enamine_5008_O19_id
IZXKSIHWNQEJJZ-UHFFFAOYSA-N	IZXKSIHWNQEJJZ	COC(=O)c1nn(C)c(NC(=O)NCC2(C(C)C)CC2)c1	COC(=O)c1nn(C)c(NC(=O)NCC2(C(C)C)CC2)c1	AKOS034124347	['AKOS034124347', 'methyl 1-methyl-5-[({[1-(propan-2-yl)cyclopropyl]methyl}carbamoyl)amino]-1H-pyrazole-3-carboxylate', 'AKOS034124347', 'methyl 1-methyl-5-[({[1-(propan-2-yl)cyclopropyl]methyl}carbamoyl)amino]-1H-pyrazole-3-carboxylate', None]	294.169191	1.3290799999999992	both	enamdisc	pluskal_enamine_5008_O19_id
HWCWEWXGJAMCOS-UHFFFAOYSA-N	HWCWEWXGJAMCOS	NC(=O)C1CN(C(=O)NCCC(=O)N2CCCCCC2)CCO1	NC(=O)C1CN(C(=O)NCCC(=O)N2CCCCCC2)CCO1	Z968199182	['Z968199182', 'N4-[3-(azepan-1-yl)-3-oxopropyl]morpholine-2,4-dicarboxamide', 'Z968199182', 'N4-[3-(azepan-1-yl)-3-oxopropyl]morpholine-2,4-dicarboxamide', None]	326.195405	-0.3251999999999992	positive	enamdisc	pluskal_enamine_5008_O19_id
KCXZIHCGYKWRST-UHFFFAOYSA-N	KCXZIHCGYKWRST	O=C(NCc1cc2c(cc1)CNC2)NC1CCCCC1	O=C(NCc1cc2c(cc1)CNC2)NC1CCCCC1	AKOS026803804	['AKOS026803804', 'Z1770538917', '1-cyclohexyl-3-[(2,3-dihydro-1H-isoindol-5-yl)methyl]urea', 'AKOS026803804', '1-cyclohexyl-3-[(2,3-dihydro-1H-isoindol-5-yl)methyl]urea', None]	273.184112	2.2575700000000003	positive	enamdisc	pluskal_enamine_5008_O19_id
UABWJQUSECCJJR-UHFFFAOYSA-N	UABWJQUSECCJJR	Cc1cc(C)c(C2(CNc3nc4c(cn[nH]4)c(=O)[nH]3)CCCC2)cc1	Cc1cc(C)c(C2(CNc3nc4c(cn[nH]4)c(=O)[nH]3)CCCC2)cc1	Z2218167858	['Z2218167858', '6-({[1-(2,4-dimethylphenyl)cyclopentyl]methyl}amino)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z2218167858', '6-({[1-(2,4-dimethylphenyl)cyclopentyl]methyl}amino)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one', None]	337.19026	3.1136700000000017	both	enamdisc	pluskal_enamine_5008_O20_id
LQDDFBOTJUJMRE-UHFFFAOYSA-N	LQDDFBOTJUJMRE	O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1	O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1	1-(cyclopentanesulfonyl)-3-(cyclopentylmethyl)urea	['1-(cyclopentanesulfonyl)-3-(cyclopentylmethyl)urea']	274.135114	1.7481999999999998	both	enamdisc	pluskal_enamine_5008_O20_id
PRCQLCGPMUWBLB-UHFFFAOYSA-N	PRCQLCGPMUWBLB	O=C(NCC1(C2CC2)CC1)C1CCCN1C(=O)Cc1ccccc1	O=C(NCC1(C2CC2)CC1)C1CCCN1C(=O)Cc1ccccc1	AKOS033382518	"['AKOS033382518', 'Z1500570892', ""N-({[1,1'-bi(cyclopropane)]-1-yl}methyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide"", 'AKOS033382518', ""N-({[1,1'-bi(cyclopropane)]-1-yl}methyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide"", None]"	326.199428	2.4717900000000004	positive	enamdisc	pluskal_enamine_5008_O20_id
FNUIMOBNAORESB-UHFFFAOYSA-N	FNUIMOBNAORESB	CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21	CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21	Z1500672240	['Z1500672240', '6-(3,3-diethyl-2H-indole-1-carbonyl)-2-methylpyridazin-3-one', '6-(3,3-diethyl-2,3-dihydro-1H-indole-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one', 'Z1500672240', '6-(3,3-diethyl-2,3-dihydro-1H-indole-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one', None]	311.163377	2.908360000000001	positive	enamdisc	pluskal_enamine_5008_O20_id
RAGMRQFTUCKWJQ-UHFFFAOYSA-N	RAGMRQFTUCKWJQ	CC(C)N1CCN(C2CCN(C(=O)NC3CCc4ncnn4C3)CC2)CC1	CC(C)N1CCN(C2CCN(C(=O)NC3CCc4ncnn4C3)CC2)CC1	AKOS031087109	['AKOS031087109', 'Z1534642624', '4-[4-(propan-2-yl)piperazin-1-yl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}piperidine-1-carboxamide', 'AKOS031087109', '4-[4-(propan-2-yl)piperazin-1-yl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}piperidine-1-carboxamide', None]	375.274659	0.7381900000000019	both	enamdisc	pluskal_enamine_5008_O20_id
YWQRDXZVHBSQDU-UHFFFAOYSA-N	YWQRDXZVHBSQDU	CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O	CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O	Z997632746	['Z997632746', 'N-{[4-(4-bromophenyl)oxan-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide', 'Z997632746', 'N-{[4-(4-bromophenyl)oxan-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide', None]	436.136155	3.063290000000001	both	enamdisc	pluskal_enamine_5008_O20_id
RJONUYWRHYFPQK-UHFFFAOYSA-N	RJONUYWRHYFPQK	Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1	Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1	AKOS034142634	['AKOS034142634', 'Z2805430154', '5-bromo-2,6-dimethyl-N-[2-(1H-pyrazol-5-yl)ethyl]pyrimidin-4-amine', '5-bromo-2,6-dimethyl-N-[2-(1H-pyrazol-3-yl)ethyl]pyrimidin-4-amine', 'AKOS034142634', '5-bromo-2,6-dimethyl-N-[2-(1H-pyrazol-3-yl)ethyl]pyrimidin-4-amine', None]	295.043258	1.6888999999999998	positive	enamdisc	pluskal_enamine_5008_O20_id
RZQFYRFFXDQRRZ-UHFFFAOYSA-N	RZQFYRFFXDQRRZ	Cc1c(CCCNCc2ccc(-c3nc4ccccc4s3)o2)cn[nH]1	Cc1c(CCCNCc2ccc(-c3nc4ccccc4s3)o2)cn[nH]1	AKOS026851467	['AKOS026851467', 'Z401869004', 'N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine', '{[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl}[3-(5-methyl-1H-pyrazol-4-yl)propyl]amine', 'AKOS026851467', '{[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl}[3-(5-methyl-1H-pyrazol-4-yl)propyl]amine', None]	352.135782	3.337650000000002	positive	enamdisc	pluskal_enamine_5008_O20_id
KDMLXVMIPYVNSZ-UHFFFAOYSA-N	KDMLXVMIPYVNSZ	O=C(NCC1CCCC12NC(=O)NC2=O)Nc1nn(-c2cccc(C(F)(F)F)c2)cc1	O=C(NCC1CCCC12NC(=O)NC2=O)Nc1nn(-c2cccc(C(F)(F)F)c2)cc1	Z1646973092	['Z1646973092', '1-({2,4-dioxo-1,3-diazaspiro[4.4]nonan-6-yl}methyl)-3-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl}urea', 'Z1646973092', '1-({2,4-dioxo-1,3-diazaspiro[4.4]nonan-6-yl}methyl)-3-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl}urea', None]	436.147073	1.76557	both	enamdisc	pluskal_enamine_5008_O21_id
ZWGDRYGFCODQAM-UHFFFAOYSA-N	ZWGDRYGFCODQAM	COc1ccc(CC(C)C(=O)Nc2cn(C)nn2)cc1	COc1ccc(CC(C)C(=O)Nc2cn(C)nn2)cc1	Z2187856200	['Z2187856200', '3-(4-methoxyphenyl)-2-methyl-N-(1-methyl-1H-1,2,3-triazol-4-yl)propanamide', 'Z2187856200', '3-(4-methoxyphenyl)-2-methyl-N-(1-methyl-1H-1,2,3-triazol-4-yl)propanamide', None]	274.142976	0.7432699999999994	positive	enamdisc	pluskal_enamine_5008_O21_id
WGSOZFDMNBORSU-UHFFFAOYSA-N	WGSOZFDMNBORSU	CC(C)COC(C)c1noc(CN(C)C(=O)C2C(C)(C)C2(C)C)n1	CC(C)COC(C)c1noc(CN(C)C(=O)C2C(C)(C)C2(C)C)n1	Z1315804353	['Z1315804353', 'N,2,2,3,3-pentamethyl-N-({3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl}methyl)cyclopropane-1-carboxamide', 'Z1315804353', 'N,2,2,3,3-pentamethyl-N-({3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl}methyl)cyclopropane-1-carboxamide', None]	337.236542	3.334380000000002	positive	enamdisc	pluskal_enamine_5008_O21_id
QRPKYOYHOFXMFB-UHFFFAOYSA-N	QRPKYOYHOFXMFB	c1ccc(-n2ccnc2)c(CNC2CCOC3(CCCC3)C2)c1	c1ccc(-n2ccnc2)c(CNC2CCOC3(CCCC3)C2)c1	AKOS034031766	['AKOS034031766', 'N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-oxaspiro[4.5]decan-9-amine', 'AKOS034031766', 'N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-oxaspiro[4.5]decan-9-amine', None]	311.199762	3.2089800000000013	positive	enamdisc	pluskal_enamine_5008_O21_id
WUSHWWLMSCOBPM-UHFFFAOYSA-N	WUSHWWLMSCOBPM	COCC(Cc1ccccc1)NC(=O)Cc1nc(C(F)(F)F)ccc1	COCC(Cc1ccccc1)NC(=O)Cc1nc(C(F)(F)F)ccc1	Z2956367836	['Z2956367836', 'N-(1-methoxy-3-phenylpropan-2-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide', 'Z2956367836', 'N-(1-methoxy-3-phenylpropan-2-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide', None]	352.139863	2.8526700000000007	positive	enamdisc	pluskal_enamine_5008_O21_id
DPEKOKPMFFLLCM-UHFFFAOYSA-N	DPEKOKPMFFLLCM	N#Cc1ncc(NCc2cc(C(F)(F)F)cc(F)c2)cc1	N#Cc1ncc(NCc2cc(C(F)(F)F)cc(F)c2)cc1	5-({[3-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)pyridine-2-carbonitrile	['5-({[3-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)pyridine-2-carbonitrile']	295.07326	3.178540000000001	both	enamdisc	pluskal_enamine_5008_O21_id
GRZYSUSONCGBHY-UHFFFAOYSA-N	GRZYSUSONCGBHY	COc1cc(OC)cc(NS(=O)(=O)c2cc3c(cc2)NC(=O)CCC3)c1	COc1cc(OC)cc(NS(=O)(=O)c2cc3c(cc2)NC(=O)CCC3)c1	AKOS001973630	['AKOS001973630', 'Z737723208', 'N-(3,5-dimethoxyphenyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide', 'AKOS001973630', 'N-(3,5-dimethoxyphenyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide', None]	376.109293	0.9306399999999996	negative	enamdisc	pluskal_enamine_5008_O21_id
LBFVWMWUAOVMGZ-UHFFFAOYSA-N	LBFVWMWUAOVMGZ	CCc1cc2c(cc1)CN(C(=O)NCc1nn(C(C)C)cc1)CC2	CCc1cc2c(cc1)CN(C(=O)NCc1nn(C(C)C)cc1)CC2	Z3101637064	['Z3101637064', '6-ethyl-N-{[1-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z3101637064', '6-ethyl-N-{[1-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	326.210661	3.0754600000000014	positive	enamdisc	pluskal_enamine_5008_O21_id
FZABEKBNVUJANR-UHFFFAOYSA-N	FZABEKBNVUJANR	O=S(=O)(Nc1ccc(F)cc1)c1cn2CCCCc2n1	O=S(=O)(Nc1ccc(F)cc1)c1cn2CCCCc2n1	Z1627272152	['Z1627272152', 'N-(4-fluorophenyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-sulfonamide', 'Z1627272152', 'N-(4-fluorophenyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-sulfonamide', None]	295.079076	1.61597	positive	enamdisc	pluskal_enamine_5008_O22_id
UMCFHRFCHSUHIA-UHFFFAOYSA-N	UMCFHRFCHSUHIA	CCc1ccc(C2CN(C(=O)c3c(C)[nH]c(C)c3)CCN2)cc1	CCc1ccc(C2CN(C(=O)c3c(C)[nH]c(C)c3)CCN2)cc1	Z2003957037	['Z2003957037', '1-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(4-ethylphenyl)piperazine', 'Z2003957037', '1-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(4-ethylphenyl)piperazine', None]	311.199762	2.707090000000001	positive	enamdisc	pluskal_enamine_5008_O22_id
DBQWOHNWGZJCQQ-UHFFFAOYSA-N	DBQWOHNWGZJCQQ	CC1(NC(=O)Nc2cc3nccn3cc2)CCCOC1	CC1(NC(=O)Nc2cc3nccn3cc2)CCCOC1	AKOS031860401	['AKOS031860401', 'Z2171363653', '3-{imidazo[1,2-a]pyridin-7-yl}-1-(3-methyloxan-3-yl)urea', 'AKOS031860401', '3-{imidazo[1,2-a]pyridin-7-yl}-1-(3-methyloxan-3-yl)urea', None]	274.142976	1.43008	both	enamdisc	pluskal_enamine_5008_O22_id
RZMLEHKPUAOWDA-UHFFFAOYSA-N	RZMLEHKPUAOWDA	O=C1CC(C(=O)Nc2c(Oc3ccccc3)cccc2F)c2ccccc2N1	O=C1CC(C(=O)Nc2c(Oc3ccccc3)cccc2F)c2ccccc2N1	Z1147977673	['Z1147977673', 'N-(2-fluoro-6-phenoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide', 'Z1147977673', 'N-(2-fluoro-6-phenoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide', None]	376.122321	2.9417500000000008	both	enamdisc	pluskal_enamine_5008_O22_id
FZWZLOPWHBCDAR-UHFFFAOYSA-N	FZWZLOPWHBCDAR	O=C(NC1CCOc2c1ccc(Cl)c2Cl)c1cccc(=O)[nH]1	O=C(NC1CCOc2c1ccc(Cl)c2Cl)c1cccc(=O)[nH]1	Z2023199832	['Z2023199832', 'N-(7,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-yl)-6-oxo-1,6-dihydropyridine-2-carboxamide', 'Z2023199832', 'N-(7,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-yl)-6-oxo-1,6-dihydropyridine-2-carboxamide', None]	338.022498	3.2633600000000014	negative	enamdisc	pluskal_enamine_5008_O22_id
VFWUISAQDVFXTL-RTWAWAEBSA-N	VFWUISAQDVFXTL	O=C(NCC(=O)N1CCc2ccccc2C1)C1CC(O)CN1C(=O)OCc1ccccc1	O=C(NCC(=O)N1CCc2ccccc2C1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1	Z1131324646	['Z1131324646', 'benzyl (2S,4R)-4-hydroxy-2-{[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]carbamoyl}pyrrolidine-1-carboxylate', 'Z1131324646', 'benzyl (2S,4R)-4-hydroxy-2-{[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]carbamoyl}pyrrolidine-1-carboxylate', None]	437.195071	1.295369999999999	both	enamdisc	pluskal_enamine_5008_O22_id
STFPRWGXGKEBHE-UHFFFAOYSA-N	STFPRWGXGKEBHE	Cn1ncc(Br)c1CNCC(O)c1ccccc1F	Cn1ncc(Br)c1CNCC(O)c1ccccc1F	Z1901729920	['Z1901729920', '2-[(4-Bromo-2-methylpyrazol-3-yl)methylamino]-1-(2-fluorophenyl)ethanol', '2-{[(4-bromo-1-methyl-1H-pyrazol-5-yl)methyl]amino}-1-(2-fluorophenyl)ethan-1-ol', 'Z1901729920', '2-{[(4-bromo-1-methyl-1H-pyrazol-5-yl)methyl]amino}-1-(2-fluorophenyl)ethan-1-ol', None]	327.038252	2.03548	positive	enamdisc	pluskal_enamine_5008_O22_id
UJOFQGBEZDFITK-UHFFFAOYSA-N	UJOFQGBEZDFITK	O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1	O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1	AKOS026958530	['AKOS026958530', 'Z928196876', '3-{[3-(piperidine-1-carbonyl)phenyl]carbamoyl}benzoic acid', 'AKOS026958530', '3-{[3-(piperidine-1-carbonyl)phenyl]carbamoyl}benzoic acid', None]	352.142307	2.718460000000001	both	enamdisc	pluskal_enamine_5008_O22_id
CUFPWDYGQZQISF-UHFFFAOYSA-N	CUFPWDYGQZQISF	Cc1cc(C2CCCN2C(=O)CCn2cnc3ccccc3c2=O)no1	Cc1cc(C2CCCN2C(=O)CCn2cnc3ccccc3c2=O)no1	AKOS034165557	['AKOS034165557', 'Z316829084', '3-[3-[2-(5-Methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one', '3-{3-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one', 'AKOS034165557', '3-{3-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one', None]	352.15354	2.808770000000001	positive	enamdisc	pluskal_enamine_5008_P3_id
ZFRVMDKTNRAHMJ-UHFFFAOYSA-N	ZFRVMDKTNRAHMJ	Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2	Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2	AKOS027527961	['AKOS027527961', 'Z1265655029', '6-chloro-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine', 'AKOS027527961', '6-chloro-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine', None]	327.04444	1.20719	both	enamdisc	pluskal_enamine_5008_P3_id
QZQWHWIPBXEYHE-UHFFFAOYSA-N	QZQWHWIPBXEYHE	Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1	Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1	ZINC00279344	['ZINC00279344', 'CHEMBL1872680', 'AKOS000649743', 'NCGC00182598-01', 'Z20253963', '2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide', 'ZINC00279344', '2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide', None]	338.120132	2.597970000000001	both	enamdisc	pluskal_enamine_5008_P3_id
PCGABSSMBODEME-UHFFFAOYSA-N	PCGABSSMBODEME	CC1CN(C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)O1	CC1CN(C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)O1	Z857291020	['Z857291020', '2,2,6-trimethyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)morpholine-4-carboxamide', 'Z857291020', '2,2,6-trimethyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)morpholine-4-carboxamide', None]	311.257277	2.5045	positive	enamdisc	pluskal_enamine_5008_P3_id
MCIUJQBHENILNH-UHFFFAOYSA-N	MCIUJQBHENILNH	COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1	COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1	Z2974470199	['Z2974470199', '2-(methoxymethyl)-4-methyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine', 'Z2974470199', '2-(methoxymethyl)-4-methyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine', None]	274.154209	0.3622899999999996	both	enamdisc	pluskal_enamine_5008_P3_id
FNRFNPPLIVKNJA-UHFFFAOYSA-N	FNRFNPPLIVKNJA	Cc1c(C(=O)O)cc(S(=O)(=O)N2CC3CCC2C3)cc1	Cc1c(C(=O)O)cc(S(=O)(=O)N2CC3CCC2C3)cc1	AKOS010298560	['AKOS010298560', 'Z741999530', '5-(2-Azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-methylbenzoic acid', '5-{2-azabicyclo[2.2.1]heptane-2-sulfonyl}-2-methylbenzoic acid', 'AKOS010298560', '5-{2-azabicyclo[2.2.1]heptane-2-sulfonyl}-2-methylbenzoic acid', None]	295.087829	1.6487900000000002	both	enamdisc	pluskal_enamine_5008_P3_id
OTCXEPZRGJUULE-UHFFFAOYSA-N	OTCXEPZRGJUULE	O=C(Nc1cc(C2CC2)nn1-c1ccccc1)NC(Cn1ccccc1=O)c1ccccc1	O=C(Nc1cc(C2CC2)nn1-c1ccccc1)NC(Cn1ccccc1=O)c1ccccc1	3-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)-1-phenylethyl]urea	['3-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)-1-phenylethyl]urea']	439.200825	4.694250000000004	both	enamdisc	pluskal_enamine_5008_P3_id
BCUGCYZFABGYBJ-UHFFFAOYSA-N	BCUGCYZFABGYBJ	Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1	Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1	AKOS033018357	['AKOS033018357', 'Z1068215230', '1-[(4-chlorophenyl)methyl]-3-{2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}urea', 'AKOS033018357', '1-[(4-chlorophenyl)methyl]-3-{2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}urea', None]	376.130218	2.6351900000000006	both	enamdisc	pluskal_enamine_5008_P3_id
JPEGVEQTJLYLBJ-UKRRQHHQSA-N	JPEGVEQTJLYLBJ	COC1(CC(=O)NC2Cc3ccccc3C2N)CCC1	COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1	Z2931991073	['Z2931991073', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(1-methoxycyclobutyl)acetamide', 'Z2931991073', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(1-methoxycyclobutyl)acetamide', None]	274.168128	1.577079999999999	positive	enamdisc	pluskal_enamine_5008_P4_id
LMSDKBFARSPHPI-UHFFFAOYSA-N	LMSDKBFARSPHPI	COc1c(C)cc(S(=O)(=O)Nc2c(C)[nH]nc2)c(C)c1	COc1c(C)cc(S(=O)(=O)Nc2c(C)[nH]nc2)c(C)c1	Z991694734	['Z991694734', '4-methoxy-2,5-dimethyl-N-(3-methyl-1H-pyrazol-4-yl)benzene-1-sulfonamide', 'Z991694734', '4-methoxy-2,5-dimethyl-N-(3-methyl-1H-pyrazol-4-yl)benzene-1-sulfonamide', None]	295.099062	1.0292	both	enamdisc	pluskal_enamine_5008_P4_id
GZNTUHUGUHJEIA-UHFFFAOYSA-N	GZNTUHUGUHJEIA	O=C(Cc1c2ncccc2ccc1)N1CCC(O)(C(F)(F)F)CC1	O=C(Cc1c2ncccc2ccc1)N1CCC(O)(C(F)(F)F)CC1	Z1539073517	['Z1539073517', '1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-(quinolin-8-yl)ethan-1-one', 'Z1539073517', '1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-(quinolin-8-yl)ethan-1-one', None]	338.124212	2.20997	positive	enamdisc	pluskal_enamine_5008_P4_id
BYYJJMGHWJUSLZ-UHFFFAOYSA-N	BYYJJMGHWJUSLZ	CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)C1CC1C(=O)O	CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)C1CC1C(=O)O	AKOS025483070	['AKOS025483070', 'Z1444115751', '2-({[(3,5-difluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)cyclopropane-1-carboxylic acid', 'AKOS025483070', '2-({[(3,5-difluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)cyclopropane-1-carboxylic acid', None]	312.092163	0.7017899999999999	negative	enamdisc	pluskal_enamine_5008_P4_id
SAOVJAHBKPVBCX-UHFFFAOYSA-N	SAOVJAHBKPVBCX	O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O	O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O	3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-N-(3-oxo-5-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide	['3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-N-(3-oxo-5-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide']	376.153541	2.6036399999999995	both	enamdisc	pluskal_enamine_5008_P4_id
ONSJCRQJFBFFRD-UHFFFAOYSA-N	ONSJCRQJFBFFRD	CNCCC1CCN(C(=O)Cc2cc3c(OCCO3)c(Cl)c2)CC1	CNCCC1CCN(C(=O)Cc2cc3c(OCCO3)c(Cl)c2)CC1	2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{4-[2-(methylamino)ethyl]piperidin-1-yl}ethan-1-one	['2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{4-[2-(methylamino)ethyl]piperidin-1-yl}ethan-1-one']	352.15537	1.5222699999999998	positive	enamdisc	pluskal_enamine_5008_P4_id
WQZMEIQJSFOOJY-UHFFFAOYSA-N	WQZMEIQJSFOOJY	CC(=O)N1CCC(NC(=O)c2c3c(C)nn(C)c3nc(-c3ccccc3)c2)c2ccccc21	CC(=O)N1CCC(NC(=O)c2c3c(C)nn(C)c3nc(-c3ccccc3)c2)c2ccccc21	Z1523180565	['Z1523180565', 'N-(1-acetyl-1,2,3,4-tetrahydroquinolin-4-yl)-1,3-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', 'Z1523180565', 'N-(1-acetyl-1,2,3,4-tetrahydroquinolin-4-yl)-1,3-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', None]	439.200825	2.818240000000001	both	enamdisc	pluskal_enamine_5008_P4_id
UGENBUAMCLWFSD-UHFFFAOYSA-N	UGENBUAMCLWFSD	O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cc(Cl)ccc1	O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cc(Cl)ccc1	N-(3-chlorophenyl)-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide	['N-(3-chlorophenyl)-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide']	327.077454	3.183950000000001	both	enamdisc	pluskal_enamine_5008_P4_id
DPSNJELKILPHFC-UHFFFAOYSA-N	DPSNJELKILPHFC	O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12	O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12	N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide	['N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide']	338.13789	1.84246	both	enamdisc	pluskal_enamine_5008_P5_id
BHMQXDPLLPGNRG-UHFFFAOYSA-N	BHMQXDPLLPGNRG	COCC#CCn1cnc2c(nnn2-c2ccccc2)c1=O	COCC#CCn1cnc2c(nnn2-c2ccccc2)c1=O	Z1508542225	['Z1508542225', '6-(4-methoxybut-2-yn-1-yl)-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', 'Z1508542225', '6-(4-methoxybut-2-yn-1-yl)-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', None]	295.106925	0.9084599999999996	positive	enamdisc	pluskal_enamine_5008_P5_id
YWGBRKYRTIQKTD-UHFFFAOYSA-N	YWGBRKYRTIQKTD	CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2	CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2	Z1553963793	['Z1553963793', '5-({1-acetyl-1,4-diazaspiro[5.5]undecan-4-yl}methyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide', 'Z1553963793', '5-({1-acetyl-1,4-diazaspiro[5.5]undecan-4-yl}methyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide', None]	441.219846	2.9246800000000013	positive	enamdisc	pluskal_enamine_5008_P5_id
YEUIGYILVUGMMX-UHFFFAOYSA-N	YEUIGYILVUGMMX	CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F	CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F	Z1625189781	['Z1625189781', '2-(cyclopentylformamido)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-hydroxybutanamide', 'Z1625189781', '2-(cyclopentylformamido)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-hydroxybutanamide', None]	352.179836	0.9763899999999996	both	enamdisc	pluskal_enamine_5008_P5_id
MOPKNNKOPBSDLR-UHFFFAOYSA-N	MOPKNNKOPBSDLR	NC(=O)c1nccc(N2CCC(C3CCCN3)CC2)c1	NC(=O)c1nccc(N2CCC(C3CCCN3)CC2)c1	AKOS012560613	['AKOS012560613', '4-[4-(pyrrolidin-2-yl)piperidin-1-yl]pyridine-2-carboxamide', 'AKOS012560613', '4-[4-(pyrrolidin-2-yl)piperidin-1-yl]pyridine-2-carboxamide', None]	274.179361	0.7135799999999997	positive	enamdisc	pluskal_enamine_5008_P5_id
IRSOPTLPAFABCT-UHFFFAOYSA-N	IRSOPTLPAFABCT	CCNS(=O)(=O)c1c(NCCOC)nc(C(F)(F)F)cc1	CCNS(=O)(=O)c1c(NCCOC)nc(C(F)(F)F)cc1	Z4107050786	['Z4107050786', 'N-ethyl-2-[(2-methoxyethyl)amino]-6-(trifluoromethyl)pyridine-3-sulfonamide', 'Z4107050786', 'N-ethyl-2-[(2-methoxyethyl)amino]-6-(trifluoromethyl)pyridine-3-sulfonamide', None]	327.086447	0.9135699999999995	both	enamdisc	pluskal_enamine_5008_P5_id
WFWQAIUQQZOGBC-CHWSQXEVSA-N	WFWQAIUQQZOGBC	CCc1nnc(C2CC(O)CN2C(=O)c2c(C)nc(C3CCCC3)s2)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2c(C)nc(C3CCCC3)s2)o1	(3R,5R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol	['(3R,5R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol']	376.156912	2.729070000000001	positive	enamdisc	pluskal_enamine_5008_P5_id
BUKKTMRHTXIQMF-UHFFFAOYSA-N	BUKKTMRHTXIQMF	O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2	O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2	AKOS034087957	['AKOS034087957', 'Z2949028658', '6-cyclopropyl-3-(6-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyridin-2-one', '6-cyclopropyl-3-(6-fluoro-1,2,3,4-tetrahydroquinoline-1-carbonyl)pyridin-2-ol', 'AKOS034087957', '6-cyclopropyl-3-(6-fluoro-1,2,3,4-tetrahydroquinoline-1-carbonyl)pyridin-2-ol', None]	312.127406	3.339550000000002	both	enamdisc	pluskal_enamine_5008_P5_id
MEFCYVVHPXOOOF-UHFFFAOYSA-N	MEFCYVVHPXOOOF	COc1cc2c(cc1)CN(C(=O)c1c(C)cc(C)cn1)CCO2	COc1cc2c(cc1)CN(C(=O)c1c(C)cc(C)cn1)CCO2	AKOS033736255	['AKOS033736255', 'Z2020393722', '(3,5-dimethylpyridin-2-yl)-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone', '4-(3,5-dimethylpyridine-2-carbonyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine', 'AKOS033736255', '4-(3,5-dimethylpyridine-2-carbonyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine', None]	312.147392	1.5981799999999995	positive	enamdisc	pluskal_enamine_5008_P6_id
QERQASDXDWJUOM-UHFFFAOYSA-N	QERQASDXDWJUOM	CCC1(CC)NC(=O)N(CC(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)C1=O	CCC1(CC)NC(=O)N(CC(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)C1=O	Z109822350	['Z109822350', '5,5-diethyl-3-{2-oxo-2-[2-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}imidazolidine-2,4-dione', 'Z109822350', '5,5-diethyl-3-{2-oxo-2-[2-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}imidazolidine-2,4-dione', None]	442.22162	1.0606800000000003	both	enamdisc	pluskal_enamine_5008_P6_id
ATSWVFDTWSKROZ-UHFFFAOYSA-N	ATSWVFDTWSKROZ	Cc1cc2c(cc1)C(NS(=O)(=O)C1CCOCC1)CC2	Cc1cc2c(cc1)C(NS(=O)(=O)C1CCOCC1)CC2	N-(5-methyl-2,3-dihydro-1H-inden-1-yl)oxane-4-sulfonamide	['N-(5-methyl-2,3-dihydro-1H-inden-1-yl)oxane-4-sulfonamide']	295.124215	1.91659	missing	enamdisc	pluskal_enamine_5008_P6_id
IHUHIWQOGZTWQL-UHFFFAOYSA-N	IHUHIWQOGZTWQL	O=C(c1c2nc[nH]c(=O)c2n[nH]1)N(Cc1ccccc1F)C1CC1	O=C(c1c2nc[nH]c(=O)c2n[nH]1)N(Cc1ccccc1F)C1CC1	N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carboxamide	['N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carboxamide']	327.113153	1.95215	both	enamdisc	pluskal_enamine_5008_P6_id
UKDGNYSHAPPWTG-UHFFFAOYSA-N	UKDGNYSHAPPWTG	O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC2(CCOCC2)C1	O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC2(CCOCC2)C1	Z1654308734	['Z1654308734', '4-{3,8-dioxa-11-azaspiro[5.6]dodecane-11-carbonyl}-1-(4-fluorophenyl)pyrrolidin-2-one', 'Z1654308734', '4-{3,8-dioxa-11-azaspiro[5.6]dodecane-11-carbonyl}-1-(4-fluorophenyl)pyrrolidin-2-one', None]	376.179836	1.45359	both	enamdisc	pluskal_enamine_5008_P6_id
GVDUZFSGTIOTIJ-ZDUSSCGKSA-N	GVDUZFSGTIOTIJ	CC(C)N1C(=O)CCC1C(=O)NC1(c2c(F)cccc2F)COC1	CC(C)N1C(=O)CC[C@H]1C(=O)NC1(c2c(F)cccc2F)COC1	CHEMBL4896257	['CHEMBL4896257', 'AKOS034823016', 'Z2963429003', '(2S)-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide', '(2S)-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-5-oxo-1-(propan-2-yl)pyrrolidine-2-carboxamide', 'CHEMBL4896257', '(2S)-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-5-oxo-1-(propan-2-yl)pyrrolidine-2-carboxamide', None]	338.144199	1.6511899999999995	both	enamdisc	pluskal_enamine_5008_P6_id
NHKSHTXPSRHNGB-UHFFFAOYSA-N	NHKSHTXPSRHNGB	c1nc(N2CCCC2)cc(N2CCCC2c2cc3c(cc2)OCCO3)n1	c1nc(N2CCCC2)cc(N2CCCC2c2cc3c(cc2)OCCO3)n1	Z1143443933	['Z1143443933', '4-(2-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyrimidine', '1949107-33-8', '4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-6-(pyrrolidin-1-yl)pyrimidine', 'Z1143443933', '4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-6-(pyrrolidin-1-yl)pyrimidine', None]	352.189926	1.4487499999999998	positive	enamdisc	pluskal_enamine_5008_P6_id
OQUWOFHVBRGIDF-VHSXEESVSA-N	OQUWOFHVBRGIDF	COC1CC(CO)N(S(=O)(=O)c2ccc(C)o2)C1	CO[C@@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc(C)o2)C1	Z2051112664	['Z2051112664', '[(2S,4R)-4-methoxy-1-[(5-methylfuran-2-yl)sulfonyl]pyrrolidin-2-yl]methanol', 'Z2051112664', '[(2S,4R)-4-methoxy-1-[(5-methylfuran-2-yl)sulfonyl]pyrrolidin-2-yl]methanol', None]	275.082744	0.1956	missing	enamdisc	pluskal_enamine_5008_P6_id
HVVQXUONVLCHHA-UHFFFAOYSA-N	HVVQXUONVLCHHA	CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12	CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12	Z2062453173	['Z2062453173', 'N-{1,7-dimethyl-2-[(1-methyl-1H-imidazol-5-yl)methoxy]-1H-indol-3-yl}acetamide', 'Z2062453173', 'N-{1,7-dimethyl-2-[(1-methyl-1H-imidazol-5-yl)methoxy]-1H-indol-3-yl}acetamide', None]	312.158626	1.376759999999999	both	enamdisc	pluskal_enamine_5008_P7_id
XODCVIZLQMJUNL-UHFFFAOYSA-N	XODCVIZLQMJUNL	Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1	Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1	Z1420131488	['Z1420131488', 'N-{[2-(4-methylphenoxy)phenyl]methyl}-2-oxopiperidine-4-carboxamide', 'Z1420131488', 'N-{[2-(4-methylphenoxy)phenyl]methyl}-2-oxopiperidine-4-carboxamide', None]	338.163043	1.89548	both	enamdisc	pluskal_enamine_5008_P7_id
AZHHJFQGHCJQMU-UHFFFAOYSA-N	AZHHJFQGHCJQMU	CCCn1ncc(C(=O)NCC2CCN(c3ccccc3)C2)c1C1CC1	CCCn1ncc(C(=O)NCC2CCN(c3ccccc3)C2)c1C1CC1	5-cyclopropyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide	['5-cyclopropyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide']	352.226312	2.936770000000001	positive	enamdisc	pluskal_enamine_5008_P7_id
PFDBRUGFYGYFSY-UHFFFAOYSA-N	PFDBRUGFYGYFSY	O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1	O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1	Z845915070	['Z845915070', '1-{4-[(1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}cyclopentan-1-ol', 'Z845915070', '1-{4-[(1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}cyclopentan-1-ol', None]	295.135448	1.0376899999999991	positive	enamdisc	pluskal_enamine_5008_P7_id
GOLXKSKSZJYDPD-UHFFFAOYSA-N	GOLXKSKSZJYDPD	N#Cc1cnc(OC2CCN(C(=O)NC(c3ccccc3)C3CCC3)C2)cc1	N#Cc1cnc(OC2CCN(C(=O)NC(c3ccccc3)C3CCC3)C2)cc1	3-[(5-cyanopyridin-2-yl)oxy]-N-[cyclobutyl(phenyl)methyl]pyrrolidine-1-carboxamide	['3-[(5-cyanopyridin-2-yl)oxy]-N-[cyclobutyl(phenyl)methyl]pyrrolidine-1-carboxamide']	376.189926	3.0855500000000013	both	enamdisc	pluskal_enamine_5008_P7_id
YFRLWUQYMBNOKO-UHFFFAOYSA-N	YFRLWUQYMBNOKO	Cc1nc(C(=O)NC(C)(C)c2nc(C)cs2)ccc1	Cc1nc(C(=O)NC(C)(C)c2nc(C)cs2)ccc1	Z1217506251	['Z1217506251', '6-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]pyridine-2-carboxamide', 'Z1217506251', '6-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]pyridine-2-carboxamide', None]	275.109233	2.6012000000000004	positive	enamdisc	pluskal_enamine_5008_P7_id
HLDNTCQJCXVCJK-UHFFFAOYSA-N	HLDNTCQJCXVCJK	Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1	Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1	Z826159146	['Z826159146', '5-fluoro-N-{[3-fluoro-4-(1H-imidazol-1-yl)phenyl]methyl}-2-methylbenzamide', 'Z826159146', '5-fluoro-N-{[3-fluoro-4-(1H-imidazol-1-yl)phenyl]methyl}-2-methylbenzamide', None]	327.118319	3.0347800000000014	both	enamdisc	pluskal_enamine_5008_P7_id
QMFFZIGVRUHPAA-UHFFFAOYSA-N	QMFFZIGVRUHPAA	COc1cccc(C2(c3noc(C(F)(F)c4ccccc4OCC(=O)N(C)C)n3)CC2)c1	COc1cccc(C2(c3noc(C(F)(F)c4ccccc4OCC(=O)N(C)C)n3)CC2)c1	Z2160615609	['Z2160615609', '2-{2-[difluoro({3-[1-(3-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl})methyl]phenoxy}-N,N-dimethylacetamide', 'Z2160615609', '2-{2-[difluoro({3-[1-(3-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl})methyl]phenoxy}-N,N-dimethylacetamide', None]	443.165663	2.6215400000000004	positive	enamdisc	pluskal_enamine_5008_P7_id
AFDQRHHHLLRAPO-UHFFFAOYSA-N	AFDQRHHHLLRAPO	O=C(Nc1cc(N2CCOCC2)cc(F)c1)N1CCC(C2CCCN2)CC1	O=C(Nc1cc(N2CCOCC2)cc(F)c1)N1CCC(C2CCCN2)CC1	Z2354874305	['Z2354874305', 'N-[3-fluoro-5-(morpholin-4-yl)phenyl]-4-(pyrrolidin-2-yl)piperidine-1-carboxamide', 'Z2354874305', 'N-[3-fluoro-5-(morpholin-4-yl)phenyl]-4-(pyrrolidin-2-yl)piperidine-1-carboxamide', None]	376.227454	1.89698	both	enamdisc	pluskal_enamine_5008_P8_id
HQEKHDCHPBMANI-UHFFFAOYSA-N	HQEKHDCHPBMANI	Cc1cc(C(=O)NC2CCC(C(F)(F)F)CC2)co1	Cc1cc(C(=O)NC2CCC(C(F)(F)F)CC2)co1	AKOS033582433	['AKOS033582433', '5-methyl-N-[4-(trifluoromethyl)cyclohexyl]furan-3-carboxamide', 'AKOS033582433', '5-methyl-N-[4-(trifluoromethyl)cyclohexyl]furan-3-carboxamide', None]	275.113313	3.329500000000002	positive	enamdisc	pluskal_enamine_5008_P8_id
FFZIZDHPTYHUOF-UHFFFAOYSA-N	FFZIZDHPTYHUOF	Cc1cc2c(cc1)nc(-c1cnccc1)cc2C(=O)N1CCCC1CC1(C)NC(=O)NC1=O	Cc1cc2c(cc1)nc(-c1cnccc1)cc2C(=O)N1CCCC1CC1(C)NC(=O)NC1=O	Z2091788341	['Z2091788341', '5-methyl-5-({1-[6-methyl-2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidin-2-yl}methyl)imidazolidine-2,4-dione', 'Z2091788341', '5-methyl-5-({1-[6-methyl-2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidin-2-yl}methyl)imidazolidine-2,4-dione', None]	443.19574	2.28016	both	enamdisc	pluskal_enamine_5008_P8_id
XUVCKDXZESDWMM-UHFFFAOYSA-N	XUVCKDXZESDWMM	NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1	NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1	Z2221420081	['Z2221420081', '1-[2-(2,2-difluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]cyclopentane-1-carboxamide', 'Z2221420081', '1-[2-(2,2-difluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]cyclopentane-1-carboxamide', None]	353.118712	0.0760799999999997	both	enamdisc	pluskal_enamine_5008_P8_id
YROLVYZMWXFMSY-UHFFFAOYSA-N	YROLVYZMWXFMSY	CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1	CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1	Z1578654845	"['Z1578654845'
 '1-(3-methyl-1,2-thiazole-4-carbonyl)-N-propylpiperidine-3-carboxamide']"	295.135448	1.7205	both	enamdisc	pluskal_enamine_5008_P8_id
OXDMGRJKWUGFJV-UHFFFAOYSA-N	OXDMGRJKWUGFJV	O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CCOCC1	O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CCOCC1	AKOS008783026	['AKOS008783026', 'Z738559812', 'N-(oxan-4-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide', 'N-(oxan-4-yl)-2-{6-oxo-8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl}acetamide', 'AKOS008783026', 'N-(oxan-4-yl)-2-{6-oxo-8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl}acetamide', None]	327.121906	1.4809499999999998	both	enamdisc	pluskal_enamine_5008_P8_id
SUQBYZOVFZQJCR-UHFFFAOYSA-N	SUQBYZOVFZQJCR	O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCn2cncc2C1	O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCn2cncc2C1	N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxamide	['N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxamide']	338.174276	1.398669999999999	both	enamdisc	pluskal_enamine_5008_P8_id
IBTUVAOHXKHGLT-UHFFFAOYSA-N	IBTUVAOHXKHGLT	CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1	CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1	Z2010831785	['Z2010831785', '1-[1-(5,6-Dimethyl-2-pyridin-4-ylpyrimidin-4-yl)azetidin-3-yl]-3-methylurea', '1-{1-[5,6-dimethyl-2-(pyridin-4-yl)pyrimidin-4-yl]azetidin-3-yl}-3-methylurea', 'Z2010831785', '1-{1-[5,6-dimethyl-2-(pyridin-4-yl)pyrimidin-4-yl]azetidin-3-yl}-3-methylurea', None]	312.169859	0.4029900000000006	both	enamdisc	pluskal_enamine_5008_P8_id
LQXZNOGKDMIDRX-UHFFFAOYSA-N	LQXZNOGKDMIDRX	CCn1cc(C(=O)N2CCCC(c3nc(C)no3)C2)c2ccccc21	CCn1cc(C(=O)N2CCCC(c3nc(C)no3)C2)c2ccccc21	AKOS034541479	['AKOS034541479', 'Z730754870', '(1-Ethylindol-3-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone', '1-ethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-indole', 'AKOS034541479', '1-ethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-indole', None]	338.174276	2.7798700000000007	positive	enamdisc	pluskal_enamine_5008_P9_id
RSMVOBNBNAZHPF-UHFFFAOYSA-N	RSMVOBNBNAZHPF	O=C(Cn1nnc2ccccc21)NCc1cc(F)c(Oc2cnccc2)cc1	O=C(Cn1nnc2ccccc21)NCc1cc(F)c(Oc2cnccc2)cc1	Z826180044	['Z826180044', '2-(1H-1,2,3-benzotriazol-1-yl)-N-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}acetamide', 'Z826180044', '2-(1H-1,2,3-benzotriazol-1-yl)-N-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}acetamide', None]	377.128803	1.6661499999999996	both	enamdisc	pluskal_enamine_5008_P9_id
JBWUAMMMRSSYKY-UHFFFAOYSA-N	JBWUAMMMRSSYKY	COc1ccc(C2CCCN2c2nn3cnnc3cc2)cc1	COc1ccc(C2CCCN2c2nn3cnnc3cc2)cc1	Z728955492	['Z728955492', '2-(4-methoxyphenyl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}pyrrolidine', 'Z728955492', '2-(4-methoxyphenyl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}pyrrolidine', None]	295.14331	1.3624599999999998	positive	enamdisc	pluskal_enamine_5008_P9_id
GJOYOCVODZETKO-UHFFFAOYSA-N	GJOYOCVODZETKO	FC(F)(F)c1ccc(-n2nnnc2CN2CCOC3(CCC3)C2)cc1	FC(F)(F)c1ccc(-n2nnnc2CN2CCOC3(CCC3)C2)cc1	8-({1-[4-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}methyl)-5-oxa-8-azaspiro[3.5]nonane	['8-({1-[4-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}methyl)-5-oxa-8-azaspiro[3.5]nonane']	353.146345	2.13657	both	enamdisc	pluskal_enamine_5008_P9_id
LJPPPUJQVVYJFG-UHFFFAOYSA-N	LJPPPUJQVVYJFG	O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3cc4c(cc3)CCC4)C2)CC1	O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3cc4c(cc3)CCC4)C2)CC1	Z1020941934	['Z1020941934', '3-{1-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-indol-2-one', 'Z1020941934', '3-{1-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-indol-2-one', None]	443.220892	2.577350000000001	both	enamdisc	pluskal_enamine_5008_P9_id
OVPSEGDGEDJMGW-SECBINFHSA-N	OVPSEGDGEDJMGW	COC1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1	CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1	Z2033269558	['Z2033269558', '2-cyclopropylsulfonyl-1-[(3R)-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one', '2-(cyclopropanesulfonyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one', 'Z2033269558', '2-(cyclopropanesulfonyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one', None]	275.119129	0.5894999999999999	positive	enamdisc	pluskal_enamine_5008_P9_id
BDCDYXPXEMSFFS-UHFFFAOYSA-N	BDCDYXPXEMSFFS	Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1	Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1	Z2439423970	['Z2439423970', 'N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(pyrrolidin-3-yl)propanamide', 'Z2439423970', 'N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(pyrrolidin-3-yl)propanamide', None]	312.195011	2.1373	positive	enamdisc	pluskal_enamine_5008_P9_id
JYPHUYJCHWHPBE-UHFFFAOYSA-N	JYPHUYJCHWHPBE	CN1C(=O)NC2(CCN(C(=O)c3cc4c(cc3)n(C)cn4)C2)C1=O	CN1C(=O)NC2(CCN(C(=O)c3cc4c(cc3)n(C)cn4)C2)C1=O	Z1505983804	['Z1505983804', '3-methyl-7-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione', 'Z1505983804', '3-methyl-7-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione', None]	327.133139	-0.1435300000000006	both	enamdisc	pluskal_enamine_5008_P9_id
YZWPTRCWKHDDJM-UHFFFAOYSA-N	YZWPTRCWKHDDJM	O=C(c1cc2n[nH]nc2cc1)N1CCCC(n2cc(CO)nn2)C1	O=C(c1cc2n[nH]nc2cc1)N1CCCC(n2cc(CO)nn2)C1	Z2231674474	['Z2231674474', '{1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol', 'Z2231674474', '{1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol', None]	327.144373	-0.0188400000000003	both	enamdisc	pluskal_enamine_5008_P10_id
HANQWKIZEHIRII-UHFFFAOYSA-N	HANQWKIZEHIRII	CNC(=O)c1ncc(C(=O)N2CCOCC23CC3)cc1	CNC(=O)c1ncc(C(=O)N2CCOCC23CC3)cc1	Z2017689065	['Z2017689065', 'N-methyl-5-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}pyridine-2-carboxamide', 'Z2017689065', 'N-methyl-5-{7-oxa-4-azaspiro[2.5]octane-4-carbonyl}pyridine-2-carboxamide', None]	275.126991	0.3367799999999998	positive	enamdisc	pluskal_enamine_5008_P10_id
GOPDVGIJLLQJPM-UHFFFAOYSA-N	GOPDVGIJLLQJPM	CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1	CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1	5-{3-[3-(4-ethylphenyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one	['5-{3-[3-(4-ethylphenyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one']	338.199428	4.011860000000003	positive	enamdisc	pluskal_enamine_5008_P10_id
MBSXYHXTTHSFQQ-UHFFFAOYSA-N	MBSXYHXTTHSFQQ	COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1	COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1	Z1481818002	['Z1481818002', '3-(2,3-dioxo-1,2,3,4-tetrahydropyrazin-1-yl)-N-(3-methoxycyclohexyl)propanamide', 'Z1481818002', '3-(2,3-dioxo-1,2,3,4-tetrahydropyrazin-1-yl)-N-(3-methoxycyclohexyl)propanamide', None]	295.153206	1.80028	both	enamdisc	pluskal_enamine_5008_P10_id
GFBLZJQWTNAYOY-GOEBONIOSA-N	GFBLZJQWTNAYOY	CC(C)c1nn(C)cc1C(=O)N1CC(N)C(c2ccccc2)C1	CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1	(3S,4R)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-phenylpyrrolidin-3-amine	['(3S,4R)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-phenylpyrrolidin-3-amine']	312.195011	1.94627	positive	enamdisc	pluskal_enamine_5008_P10_id
PYRHCKHYBRWRQQ-UHFFFAOYSA-N	PYRHCKHYBRWRQQ	COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1	COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1	Z509941700	['Z509941700', '3-(2,5-dimethoxyphenyl)-1-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}urea', 'Z509941700', '3-(2,5-dimethoxyphenyl)-1-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}urea', None]	353.148789	1.056049999999999	both	enamdisc	pluskal_enamine_5008_P10_id
MSBBXQHGBSTFRY-UHFFFAOYSA-N	MSBBXQHGBSTFRY	NC(=O)C1(c2ccccc2)CCN(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)CC1	NC(=O)C1(c2ccccc2)CCN(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)CC1	Z1545493291	['Z1545493291', 'N1-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-4-phenylpiperidine-1,4-dicarboxamide', 'Z1545493291', 'N1-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-4-phenylpiperidine-1,4-dicarboxamide', None]	444.172832	2.851180000000001	both	enamdisc	pluskal_enamine_5008_P10_id
HYTLEIPTALYOHX-UHFFFAOYSA-N	HYTLEIPTALYOHX	Cn1c(=O)[nH]c2c1cc(C(=O)N1CCS(=O)(=O)C3(CCCCC3)C1)cc2	Cn1c(=O)[nH]c2c1cc(C(=O)N1CCS(=O)(=O)C3(CCCCC3)C1)cc2	Z1498790943	['Z1498790943', '4-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-1lambda6-thia-4-azaspiro[5.5]undecane-1,1-dione', 'Z1498790943', '4-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-1lambda6-thia-4-azaspiro[5.5]undecane-1,1-dione', None]	377.140927	1.8568599999999995	negative	enamdisc	pluskal_enamine_5008_P10_id
ZPGJWPZDIQXINU-UHFFFAOYSA-N	ZPGJWPZDIQXINU	Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C	Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C	Z789842032	['Z789842032', '4-(5-cyanopyridin-2-yl)-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazine-1-carboxamide', 'Z789842032', '4-(5-cyanopyridin-2-yl)-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazine-1-carboxamide', None]	353.196408	1.0432599999999996	both	enamdisc	pluskal_enamine_5008_P11_id
FALQSZQXFTWNMT-UHFFFAOYSA-N	FALQSZQXFTWNMT	CN1C(=O)c2c(cc(C(=O)N3CCC(N(C)c4ccccc4)CC3)cc2)C1=O	CN1C(=O)c2c(cc(C(=O)N3CCC(N(C)c4ccccc4)CC3)cc2)C1=O	AKOS034569184	['AKOS034569184', 'Z749393090', '2-methyl-5-[4-(N-methylanilino)piperidine-1-carbonyl]isoindole-1,3-dione', '2-methyl-5-{4-[methyl(phenyl)amino]piperidine-1-carbonyl}-2,3-dihydro-1H-isoindole-1,3-dione', 'AKOS034569184', '2-methyl-5-{4-[methyl(phenyl)amino]piperidine-1-carbonyl}-2,3-dihydro-1H-isoindole-1,3-dione', None]	377.173942	2.1086599999999995	positive	enamdisc	pluskal_enamine_5008_P11_id
AFGZMGALFIMDHZ-UHFFFAOYSA-N	AFGZMGALFIMDHZ	Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1	Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1	AKOS033404986	['AKOS033404986', 'Z1532993167', '6-methyl-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine', 'AKOS033404986', '6-methyl-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine', None]	312.195011	1.73968	both	enamdisc	pluskal_enamine_5008_P11_id
KIOZCQALWVWIJH-UHFFFAOYSA-N	KIOZCQALWVWIJH	O=C(c1cc2c(ccc(F)c2)[nH]1)N1CCCC(Cn2ccnn2)C1	O=C(c1cc2c(ccc(F)c2)[nH]1)N1CCCC(Cn2ccnn2)C1	Z1499607934	['Z1499607934', '5-fluoro-2-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole', 'Z1499607934', '5-fluoro-2-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole', None]	327.149538	1.96777	both	enamdisc	pluskal_enamine_5008_P11_id
KCMUKMPXIGODKA-UHFFFAOYSA-N	KCMUKMPXIGODKA	CC(C)C1CN(C(=O)c2cn3nnnc3cc2)CCO1	CC(C)C1CN(C(=O)c2cn3nnnc3cc2)CCO1	Z1617051288	['Z1617051288', '2-(propan-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}morpholine', 'Z1617051288', '2-(propan-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}morpholine', None]	275.138225	0.3523799999999997	positive	enamdisc	pluskal_enamine_5008_P11_id
UCXROVKADCQTMG-UHFFFAOYSA-N	UCXROVKADCQTMG	Cc1c(NC(=O)c2c(C)n(-c3cccc4c3CCN(C)C4)nn2)ccc(C(=O)NC(C)C)c1	Cc1c(NC(=O)c2c(C)n(-c3cccc4c3CCN(C)C4)nn2)ccc(C(=O)NC(C)C)c1	5-methyl-1-(2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-N-{2-methyl-4-[(propan-2-yl)carbamoyl]phenyl}-1H-1,2,3-triazole-4-carboxamide	['5-methyl-1-(2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-N-{2-methyl-4-[(propan-2-yl)carbamoyl]phenyl}-1H-1,2,3-triazole-4-carboxamide']	446.243024	2.3636599999999994	positive	enamdisc	pluskal_enamine_5008_P11_id
LHFCUWQATUTHEU-UHFFFAOYSA-N	LHFCUWQATUTHEU	O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F	O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F	Z2155382619	['Z2155382619', '1-(3-chlorobenzenesulfonyl)-3,3-difluoropiperidine-4-carboxylic acid', 'Z2155382619', '1-(3-chlorobenzenesulfonyl)-3,3-difluoropiperidine-4-carboxylic acid', None]	339.014363	1.96249	negative	enamdisc	pluskal_enamine_5008_P11_id
MTUZSJVFIXIYLV-UHFFFAOYSA-N	MTUZSJVFIXIYLV	COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1	COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1	Z1518844758	['Z1518844758', '1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(3-methyloxolan-3-yl)urea', 'Z1518844758', '1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(3-methyloxolan-3-yl)urea', None]	295.16444	-0.3719299999999985	both	enamdisc	pluskal_enamine_5008_P11_id
DUILQQFVIVCSGH-UHFFFAOYSA-N	DUILQQFVIVCSGH	CC1CCN(C(=O)C2CCN(C(=O)Nc3cccc(-c4cc5c(cc4)OCC5)c3)CC2)CC1	CC1CCN(C(=O)C2CCN(C(=O)Nc3cccc(-c4cc5c(cc4)OCC5)c3)CC2)CC1	Z1581009374	['Z1581009374', 'N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxamide', 'Z1581009374', 'N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxamide', None]	447.252192	3.513150000000002	both	enamdisc	pluskal_enamine_5008_P12_id
DAAQVYXLYDSUAS-GJZGRUSLSA-N	DAAQVYXLYDSUAS	NCCc1ccc(C(=O)NCC23CNCC2(C(F)(F)F)C3)cc1	NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1	rac-4-(2-aminoethyl)-N-{[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl}benzamide	['rac-4-(2-aminoethyl)-N-{[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl}benzamide']	327.155847	1.3501799999999995	both	enamdisc	pluskal_enamine_5008_P12_id
BKBMWZHKMUGBSR-UHFFFAOYSA-N	BKBMWZHKMUGBSR	COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1	COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1	1326860-96-1	"['1326860-96-1'
 '1-(3-methoxyphenyl)-4-[1-(4-methylphenyl)-1H-1,2,3-triazole-4-carbonyl]piperazine'
 'AKOS005730746'
 '[4-(3-methoxyphenyl)piperazin-1-yl][1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]methanone'
 'F6253-1633' 'Z406822350'
 '(4-(3-methoxyphenyl)piperazin-1-yl)(1-(p-tolyl)-1H-1,2,3-triazol-4-yl)methanone'
 '[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone']"	377.185175	1.4042699999999997	positive	enamdisc	pluskal_enamine_5008_P12_id
XBOKJCMPFHTESL-UHFFFAOYSA-N	XBOKJCMPFHTESL	CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1	CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1	Z1693513305	['Z1693513305', '1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxypyridin-2-yl)urea', 'Z1693513305', '1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxypyridin-2-yl)urea', None]	313.160183	2.7267800000000006	both	enamdisc	pluskal_enamine_5008_P12_id
LIZUPOFFZVOKIS-UHFFFAOYSA-N	LIZUPOFFZVOKIS	O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1nn(C(F)F)cc1	O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1nn(C(F)F)cc1	Z1593230830	['Z1593230830', '1-(difluoromethyl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-1H-pyrazole-3-carboxamide', 'Z1593230830', '1-(difluoromethyl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-1H-pyrazole-3-carboxamide', None]	339.040166	2.3727600000000004	both	enamdisc	pluskal_enamine_5008_P12_id
UJVJYFBDDCJQRZ-UHFFFAOYSA-N	UJVJYFBDDCJQRZ	CNC(=O)C1CCCN1C(=O)c1ncc(C(C)C)cc1	CNC(=O)C1CCCN1C(=O)c1ncc(C(C)C)cc1	AKOS033784018	['AKOS033784018', 'Z2172990811', 'N-methyl-1-(5-propan-2-ylpyridine-2-carbonyl)pyrrolidine-2-carboxamide', 'N-methyl-1-[5-(propan-2-yl)pyridine-2-carbonyl]pyrrolidine-2-carboxamide', 'AKOS033784018', 'N-methyl-1-[5-(propan-2-yl)pyridine-2-carbonyl]pyrrolidine-2-carboxamide', None]	275.163377	1.4461799999999996	positive	enamdisc	pluskal_enamine_5008_P12_id
JUENDDQELVVHPC-UHFFFAOYSA-N	JUENDDQELVVHPC	CCc1c(C(=O)N2CCN(C3CC3)c3ccccc32)cc[nH]1	CCc1c(C(=O)N2CCN(C3CC3)c3ccccc32)cc[nH]1	Z2074284990	['Z2074284990', '1-cyclopropyl-4-(2-ethyl-1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydroquinoxaline', 'Z2074284990', '1-cyclopropyl-4-(2-ethyl-1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydroquinoxaline', None]	295.168462	2.33566	positive	enamdisc	pluskal_enamine_5008_P12_id
AJYWLGQTXZFBQK-UHFFFAOYSA-N	AJYWLGQTXZFBQK	COc1c(CN(C)C(=O)NCC2(c3ccccn3)CCC2)cc(C)cc1	COc1c(CN(C)C(=O)NCC2(c3ccccn3)CCC2)cc(C)cc1	Z2103705069	['Z2103705069', '1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-{[1-(pyridin-2-yl)cyclobutyl]methyl}urea', 'Z2103705069', '1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-{[1-(pyridin-2-yl)cyclobutyl]methyl}urea', None]	353.210327	3.0353800000000017	positive	enamdisc	pluskal_enamine_5008_P12_id
CWBNACDGEAVFSW-UHFFFAOYSA-N	CWBNACDGEAVFSW	CC1CCN(C(=O)Nc2nn(CCc3ccncc3)cc2)CC12CCC2	CC1CCN(C(=O)Nc2nn(CCc3ccncc3)cc2)CC12CCC2	Z1578174720	['Z1578174720', '9-methyl-N-{1-[2-(pyridin-4-yl)ethyl]-1H-pyrazol-3-yl}-6-azaspiro[3.5]nonane-6-carboxamide', 'Z1578174720', '9-methyl-N-{1-[2-(pyridin-4-yl)ethyl]-1H-pyrazol-3-yl}-6-azaspiro[3.5]nonane-6-carboxamide', None]	353.22156	3.129480000000002	positive	enamdisc	pluskal_enamine_5008_P13_id
AYBMHXWRYKEQFA-UHFFFAOYSA-N	AYBMHXWRYKEQFA	CS(=O)(=O)NCCn1cc(C(O)c2ccccc2)nn1	CS(=O)(=O)NCCn1cc(C(O)c2ccccc2)nn1	Z2764027425	['Z2764027425', 'N-(2-{4-[hydroxy(phenyl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)methanesulfonamide', 'Z2764027425', 'N-(2-{4-[hydroxy(phenyl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)methanesulfonamide', None]	296.094311	-0.2004200000000005	both	enamdisc	pluskal_enamine_5008_P13_id
XUJQPPHVXJAUQO-UHFFFAOYSA-N	XUJQPPHVXJAUQO	COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1	COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1	methyl 2-methoxy-4-[(2-methylpiperidin-3-yl)sulfamoyl]benzoate hydrochloride	['methyl 2-methoxy-4-[(2-methylpiperidin-3-yl)sulfamoyl]benzoate hydrochloride']	342.124943	0.2754700000000012	both	enamdisc	pluskal_enamine_5008_P13_id
QZCRKDWVDDBFBU-UHFFFAOYSA-N	QZCRKDWVDDBFBU	CCCc1nc(-c2noc(CC(C)c3ccccc3OC)n2)co1	CCCc1nc(-c2noc(CC(C)c3ccccc3OC)n2)co1	Z2160780144	['Z2160780144', '5-[2-(2-methoxyphenyl)propyl]-3-(2-propyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole', 'Z2160780144', '5-[2-(2-methoxyphenyl)propyl]-3-(2-propyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole', None]	327.158292	3.0253400000000017	positive	enamdisc	pluskal_enamine_5008_P13_id
OTWZSLRMCMMRLJ-UHFFFAOYSA-N	OTWZSLRMCMMRLJ	Cn1c(=O)n(C)c2c1ccc(S(=O)(=O)N1CCCC1C(=O)O)c2	Cn1c(=O)n(C)c2c1ccc(S(=O)(=O)N1CCCC1C(=O)O)c2	AKOS016382187	['AKOS016382187', 'Z1531973662', '1-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid', 'AKOS016382187', '1-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid', None]	339.088892	0.4781599999999996	both	enamdisc	pluskal_enamine_5008_P13_id
AIGIVRNAAVQRPV-UHFFFAOYSA-N	AIGIVRNAAVQRPV	NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1	NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1	Z1119310462	['Z1119310462', '2-[4-(1-benzyl-6-oxo-2-phenylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetamide', 'Z1119310462', '2-[4-(1-benzyl-6-oxo-2-phenylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetamide', None]	448.247441	2.07668	both	enamdisc	pluskal_enamine_5008_P13_id
ZNSSZFCMVVNOHI-UHFFFAOYSA-N	ZNSSZFCMVVNOHI	CN(C(=O)CC1CC1)c1cnc(N2CCOCC2)cc1	CN(C(=O)CC1CC1)c1cnc(N2CCOCC2)cc1	Z1667372316	['Z1667372316', '2-cyclopropyl-N-methyl-N-[6-(morpholin-4-yl)pyridin-3-yl]acetamide', 'Z1667372316', '2-cyclopropyl-N-methyl-N-[6-(morpholin-4-yl)pyridin-3-yl]acetamide', None]	275.163377	0.9198799999999998	positive	enamdisc	pluskal_enamine_5008_P13_id
SIDOBCDMMDBVTB-UHFFFAOYSA-N	SIDOBCDMMDBVTB	O=C(NC1CCS(=O)(=O)CC1)C1CCC2CCCCC2C1	O=C(NC1CCS(=O)(=O)CC1)C1CCC2CCCCC2C1	AKOS031066502	['AKOS031066502', 'N-(1,1-dioxo-1lambda6-thian-4-yl)-decahydronaphthalene-2-carboxamide', 'AKOS031066502', 'N-(1,1-dioxo-1lambda6-thian-4-yl)-decahydronaphthalene-2-carboxamide', None]	313.171165	2.286299999999999	both	enamdisc	pluskal_enamine_5008_P13_id
FDELRMWFFSVWEB-UHFFFAOYSA-N	FDELRMWFFSVWEB	O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1	O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1	AKOS017241651	['AKOS017241651', 'Z645966854', '1-(4-Benzoyl-1,4-diazepan-1-yl)-2-cyclopentylsulfonylethanone', '1-(4-benzoyl-1,4-diazepan-1-yl)-2-(cyclopentanesulfonyl)ethan-1-one', 'AKOS017241651', '1-(4-benzoyl-1,4-diazepan-1-yl)-2-(cyclopentanesulfonyl)ethan-1-one', None]	378.161328	1.6637899999999997	positive	enamdisc	pluskal_enamine_5008_P14_id
JGZZMAZOYCFRFO-UHFFFAOYSA-N	JGZZMAZOYCFRFO	O=C(NCC1COCCO1)c1c(C2CC2)n(-c2ccccc2)nc1	O=C(NCC1COCCO1)c1c(C2CC2)n(-c2ccccc2)nc1	Z739484796	['Z739484796', '5-cyclopropyl-N-[(1,4-dioxan-2-yl)methyl]-1-phenyl-1H-pyrazole-4-carboxamide', 'Z739484796', '5-cyclopropyl-N-[(1,4-dioxan-2-yl)methyl]-1-phenyl-1H-pyrazole-4-carboxamide', None]	327.158292	1.5954699999999995	positive	enamdisc	pluskal_enamine_5008_P14_id
URNAYVKZTJQGOT-UHFFFAOYSA-N	URNAYVKZTJQGOT	Cc1c(NC(=O)C(C(C)C)N2CCCC2=O)cncc1	Cc1c(NC(=O)C(C(C)C)N2CCCC2=O)cncc1	Z1129289182	['Z1129289182', '3-methyl-N-(4-methylpyridin-3-yl)-2-(2-oxopyrrolidin-1-yl)butanamide', 'Z1129289182', '3-methyl-N-(4-methylpyridin-3-yl)-2-(2-oxopyrrolidin-1-yl)butanamide', None]	275.163377	1.5401999999999991	positive	enamdisc	pluskal_enamine_5008_P14_id
DCLDDPVJVNBXKL-UHFFFAOYSA-N	DCLDDPVJVNBXKL	CN(C(=O)NCC1(N)C2CC3CC(C2)CC1C3)C1Cc2ccccc2C1	CN(C(=O)NCC1(N)C2CC3CC(C2)CC1C3)C1Cc2ccccc2C1	AKOS032249658	['AKOS032249658', 'Z2364626822', '1-[(2-aminoadamantan-2-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-3-methylurea', 'AKOS032249658', '1-[(2-aminoadamantan-2-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-3-methylurea', None]	353.246713	2.83938	positive	enamdisc	pluskal_enamine_5008_P14_id
PSOBIYNUUWNADR-UHFFFAOYSA-N	PSOBIYNUUWNADR	Cc1ccccc1CN(C)C(=O)CN1CCCS1(=O)=O	Cc1ccccc1CN(C)C(=O)CN1CCCS1(=O)=O	Z450277498	['Z450277498', '2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide', '2-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide', 'Z450277498', '2-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide', None]	296.119463	0.8795000000000002	positive	enamdisc	pluskal_enamine_5008_P14_id
BFGFBCTZKRZGIM-UHFFFAOYSA-N	BFGFBCTZKRZGIM	COc1c(F)cc(CS(=O)(=O)c2nnc3CCCCCn32)cc1	COc1c(F)cc(CS(=O)(=O)c2nnc3CCCCCn32)cc1	Z432546220	['Z432546220', '3-[(3-fluoro-4-methoxyphenyl)methanesulfonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine', 'Z432546220', '3-[(3-fluoro-4-methoxyphenyl)methanesulfonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine', None]	339.105291	1.44626	positive	enamdisc	pluskal_enamine_5008_P14_id
QMDKFTJAZDJEMU-UHFFFAOYSA-N	QMDKFTJAZDJEMU	COc1ccc(C2CCN(C(=O)Cc3c(C)[nH]nc3C)C2)cc1	COc1ccc(C2CCN(C(=O)Cc3c(C)[nH]nc3C)C2)cc1	Z1099689651	['Z1099689651', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one', 'Z1099689651', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one', None]	313.179027	1.91249	positive	enamdisc	pluskal_enamine_5008_P14_id
GSXKMBMDNQSIJZ-UHFFFAOYSA-N	GSXKMBMDNQSIJZ	COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1	COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1	Z1148082172	['Z1148082172', '4-[4-(2-methoxyethoxy)phenyl]-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide', 'Z1148082172', '4-[4-(2-methoxyethoxy)phenyl]-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide', None]	449.156241	3.044760000000001	both	enamdisc	pluskal_enamine_5008_P14_id
QTLQWQXKPCPRTC-UHFFFAOYSA-N	QTLQWQXKPCPRTC	CNC(=O)C1(NC(=O)c2cc3ccccc3c(OC)n2)CCCC1	CNC(=O)C1(NC(=O)c2cc3ccccc3c(OC)n2)CCCC1	Z997464744	['Z997464744', '1-methoxy-N-[1-(methylcarbamoyl)cyclopentyl]isoquinoline-3-carboxamide', 'Z997464744', '1-methoxy-N-[1-(methylcarbamoyl)cyclopentyl]isoquinoline-3-carboxamide', None]	327.158292	1.0864599999999995	positive	enamdisc	pluskal_enamine_5008_P15_id
GWVNLVZNULWQAV-UHFFFAOYSA-N	GWVNLVZNULWQAV	O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1	O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1	AKOS033051743	['AKOS033051743', 'Z1103661806', 'N-(3-cyclopropyl-1H-pyrazol-5-yl)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide', 'AKOS033051743', 'N-(3-cyclopropyl-1H-pyrazol-5-yl)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide', None]	339.113153	2.4442500000000003	both	enamdisc	pluskal_enamine_5008_P15_id
MTSSTHWTSMOFCG-UHFFFAOYSA-N	MTSSTHWTSMOFCG	Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4cc5ccccc5cc4)C3=O)cc2)n[nH]1	Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4cc5ccccc5cc4)C3=O)cc2)n[nH]1	AKOS007592598	['AKOS007592598', 'Z968517082', '2-(4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide', 'N-[4-(3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-2-[4-methyl-4-(naphthalen-2-yl)-2,5-dioxoimidazolidin-1-yl]acetamide', 'AKOS007592598', 'N-[4-(3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-2-[4-methyl-4-(naphthalen-2-yl)-2,5-dioxoimidazolidin-1-yl]acetamide', None]	454.175339	2.04055	both	enamdisc	pluskal_enamine_5008_P15_id
KPIPGERVPNVKCM-UHFFFAOYSA-N	KPIPGERVPNVKCM	C=Cc1ccc(S(=O)(=O)N(CCC)CC(=O)NC)cc1	C=Cc1ccc(S(=O)(=O)N(CCC)CC(=O)NC)cc1	Z2158111750	['Z2158111750', 'N-methyl-2-(N-propyl-4-ethenylbenzenesulfonamido)acetamide', 'Z2158111750', 'N-methyl-2-(N-propyl-4-ethenylbenzenesulfonamido)acetamide', None]	296.119463	1.3135799999999995	positive	enamdisc	pluskal_enamine_5008_P15_id
GGLDHAWGNMZAIX-UHFFFAOYSA-N	GGLDHAWGNMZAIX	CCc1c(C)c(NC(=O)c2c(C)oc(C(C)C)c2)n[nH]1	CCc1c(C)c(NC(=O)c2c(C)oc(C(C)C)c2)n[nH]1	N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-2-methyl-5-(propan-2-yl)furan-3-carboxamide	['N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-2-methyl-5-(propan-2-yl)furan-3-carboxamide']	275.163377	2.903480000000001	both	enamdisc	pluskal_enamine_5008_P15_id
OGGXWQCMABFIBM-UHFFFAOYSA-N	OGGXWQCMABFIBM	O=C(Nc1ccc(-c2nc3c(cncc3)[nH]2)cc1)c1csc(Cl)c1	O=C(Nc1ccc(-c2nc3c(cncc3)[nH]2)cc1)c1csc(Cl)c1	Z4767388673	['Z4767388673', '5-chloro-N-(4-{3H-imidazo[4,5-c]pyridin-2-yl}phenyl)thiophene-3-carboxamide', 'Z4767388673', '5-chloro-N-(4-{3H-imidazo[4,5-c]pyridin-2-yl}phenyl)thiophene-3-carboxamide', None]	354.03421	3.348340000000001	both	enamdisc	pluskal_enamine_5008_P15_id
YINGVACSCSCZIX-UHFFFAOYSA-N	YINGVACSCSCZIX	CN(CC1CCCC1)S(=O)(=O)c1c(CS(C)(=O)=O)ccc(Cl)c1	CN(CC1CCCC1)S(=O)(=O)c1c(CS(C)(=O)=O)ccc(Cl)c1	Z1587859770	['Z1587859770', '5-chloro-N-(cyclopentylmethyl)-2-(methanesulfonylmethyl)-N-methylbenzene-1-sulfonamide', 'Z1587859770', '5-chloro-N-(cyclopentylmethyl)-2-(methanesulfonylmethyl)-N-methylbenzene-1-sulfonamide', None]	379.067878	2.5325800000000003	positive	enamdisc	pluskal_enamine_5008_P15_id
ZSKLRKMPAGLJCP-UHFFFAOYSA-N	ZSKLRKMPAGLJCP	CCc1c(C)cc(C(=O)N2CCCC2c2cccn2C)c(=O)[nH]1	CCc1c(C)cc(C(=O)N2CCCC2c2cccn2C)c(=O)[nH]1	AKOS034087698	['AKOS034087698', 'Z2946700904', '6-ethyl-5-methyl-3-[2-(1-methylpyrrol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one', '6-ethyl-5-methyl-3-[2-(1-methyl-1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-ol', 'AKOS034087698', '6-ethyl-5-methyl-3-[2-(1-methyl-1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-ol', None]	313.179027	3.242570000000001	positive	enamdisc	pluskal_enamine_5008_P15_id
CMDBZSHIJDEYPO-UHFFFAOYSA-N	CMDBZSHIJDEYPO	OC(c1ccccc1)c1cn(Cc2noc(C3CC3)n2)nc1	OC(c1ccccc1)c1cn(Cc2noc(C3CC3)n2)nc1	AKOS034114208	['AKOS034114208', 'Z2994024436', '{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-4-yl}(phenyl)methanol', 'AKOS034114208', '{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-4-yl}(phenyl)methanol', None]	296.127326	2.05466	positive	enamdisc	pluskal_enamine_5008_P16_id
JIEIGSWKFLWORB-UHFFFAOYSA-N	JIEIGSWKFLWORB	Cn1cc(C2CS(=O)(=O)CCCN2C(=O)CCc2ccccc2F)cn1	Cn1cc(C2CS(=O)(=O)CCCN2C(=O)CCc2ccccc2F)cn1	AKOS034140130	['AKOS034140130', 'Z3068704723', '3-(2-Fluorophenyl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one', '4-[3-(2-fluorophenyl)propanoyl]-3-(1-methyl-1H-pyrazol-4-yl)-1lambda6,4-thiazepane-1,1-dione', 'AKOS034140130', '4-[3-(2-fluorophenyl)propanoyl]-3-(1-methyl-1H-pyrazol-4-yl)-1lambda6,4-thiazepane-1,1-dione', None]	379.136591	1.7707799999999994	both	enamdisc	pluskal_enamine_5008_P16_id
LKUIZCGXCZSYAN-UHFFFAOYSA-N	LKUIZCGXCZSYAN	O=C(Cc1c[nH]c2c1cccn2)NC1(c2ccc(Cl)cc2)CCC1	O=C(Cc1c[nH]c2c1cccn2)NC1(c2ccc(Cl)cc2)CCC1	Z1400887273	['Z1400887273', 'N-[1-(4-chlorophenyl)cyclobutyl]-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetamide', 'Z1400887273', 'N-[1-(4-chlorophenyl)cyclobutyl]-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetamide', None]	339.11384	3.4165600000000023	both	enamdisc	pluskal_enamine_5008_P16_id
XZHMCAHLCIRCHD-UHFFFAOYSA-N	XZHMCAHLCIRCHD	CCc1nc(C(C)NC(=O)c2cc3c(cc2)N(C(C)=O)CC3)n[nH]1	CCc1nc(C(C)NC(=O)c2cc3c(cc2)N(C(C)=O)CC3)n[nH]1	1-acetyl-N-[1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1H-indole-5-carboxamide	['1-acetyl-N-[1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1H-indole-5-carboxamide']	327.169525	1.16765	both	enamdisc	pluskal_enamine_5008_P16_id
DUOWYTWHNLHRLM-UHFFFAOYSA-N	DUOWYTWHNLHRLM	Cn1c(=O)[nH]c2c1cc(C(=O)NCCC1CN(c3c4cn[nH]c4ncn3)c3ccccc31)cc2	Cn1c(=O)[nH]c2c1cc(C(=O)NCCC1CN(c3c4cn[nH]c4ncn3)c3ccccc31)cc2	Z3396342599	['Z3396342599', '3-methyl-2-oxo-N-[2-(1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indol-3-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z3396342599', '3-methyl-2-oxo-N-[2-(1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indol-3-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	454.186572	1.7607099999999996	both	enamdisc	pluskal_enamine_5008_P16_id
JRCHJHCJLRUHOW-UHFFFAOYSA-N	JRCHJHCJLRUHOW	COc1ccc(C2CCCN2C(=O)Cc2c(C)[nH]nc2C)cc1	COc1ccc(C2CCCN2C(=O)Cc2c(C)[nH]nc2C)cc1	AKOS034522155	['AKOS034522155', 'Z66465764', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one', 'AKOS034522155', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one', None]	313.179027	2.26009	positive	enamdisc	pluskal_enamine_5008_P16_id
VGXSSQPDYKXOOW-UHFFFAOYSA-N	VGXSSQPDYKXOOW	CN1CCC(N(C)C(=O)C(C)(N)c2ccccc2)CC1	CN1CCC(N(C)C(=O)C(C)(N)c2ccccc2)CC1	AKOS011776794	['AKOS011776794', '2-amino-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenylpropanamide', 'AKOS011776794', '2-amino-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenylpropanamide', None]	275.199762	1.35839	positive	enamdisc	pluskal_enamine_5008_P16_id
FXTIMWKXALUIPD-UHFFFAOYSA-N	FXTIMWKXALUIPD	CC1CCn2ncc(C(=O)NS(=O)(=O)c3ncc(Cl)cc3)c2C1	CC1CCn2ncc(C(=O)NS(=O)(=O)c3ncc(Cl)cc3)c2C1	Z2443173086	['Z2443173086', 'N-[(5-chloropyridin-2-yl)sulfonyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', 'Z2443173086', 'N-[(5-chloropyridin-2-yl)sulfonyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', None]	354.055339	1.41507	both	enamdisc	pluskal_enamine_5008_P16_id
SASHYACIYPVOAJ-UHFFFAOYSA-N	SASHYACIYPVOAJ	FC(F)(F)c1nnc2ccc(NCC3(c4cc(Br)ccc4)CCOCC3)nn12	FC(F)(F)c1nnc2ccc(NCC3(c4cc(Br)ccc4)CCOCC3)nn12	Z646437098	['Z646437098', 'N-{[4-(3-bromophenyl)oxan-4-yl]methyl}-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', 'Z646437098', 'N-{[4-(3-bromophenyl)oxan-4-yl]methyl}-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', None]	455.056857	3.361660000000001	both	enamdisc	pluskal_enamine_5008_P17_id
STOVLLPUQSQRJZ-UHFFFAOYSA-N	STOVLLPUQSQRJZ	O=S(=O)(c1cncc(F)c1)N1CCCC1Cc1ccccc1Cl	O=S(=O)(c1cncc(F)c1)N1CCCC1Cc1ccccc1Cl	Z1039271552	['Z1039271552', '3-({2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl}sulfonyl)-5-fluoropyridine', 'Z1039271552', '3-({2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl}sulfonyl)-5-fluoropyridine', None]	354.060505	3.1071800000000023	positive	enamdisc	pluskal_enamine_5008_P17_id
OZMRFVZSCDRRRK-UHFFFAOYSA-N	OZMRFVZSCDRRRK	Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O	Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O	53048-02-5	"['53048-02-5'
 '2-((6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-phenylacetamide'
 'MLS000123908' 'BAS 04358939' 'CHEMBL1344173' 'HMS2480D06'
 '2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide'
 'AKOS000658331' 'AKOS002306974' 'AKOS002980405' 'SDCCGMLS-0065541.P001'
 'SMR000124489' 'F0784-0228' 'Z275673086'
 '2-((6-METHYL-5-OXO-2,5-DIHYDRO-1,2,4-TRIAZIN-3-YL)THIO)-N-PHENYLACETAMIDE'
 '2-[(6-METHYL-5-OXO-4H-1,2,4-TRIAZIN-3-YL)SULFANYL]-N-PHENYLACETAMIDE']"	276.068097	1.5606799999999998	both	enamdisc	pluskal_enamine_5008_P17_id
OXJZCQFZRBREEQ-UHFFFAOYSA-N	OXJZCQFZRBREEQ	CN(CCC1CCCCC1)C(=O)c1noc(-c2cnccc2)c1	CN(CCC1CCCCC1)C(=O)c1noc(-c2cnccc2)c1	Z1001540436	['Z1001540436', 'N-(2-cyclohexylethyl)-N-methyl-5-(pyridin-3-yl)-1,2-oxazole-3-carboxamide', 'Z1001540436', 'N-(2-cyclohexylethyl)-N-methyl-5-(pyridin-3-yl)-1,2-oxazole-3-carboxamide', None]	313.179027	3.3442700000000025	positive	enamdisc	pluskal_enamine_5008_P17_id
UCBRFUQYBKHILZ-UHFFFAOYSA-N	UCBRFUQYBKHILZ	CNC(=O)C1CCCCN1C(=O)Cn1cnc(-c2ccccc2)n1	CNC(=O)C1CCCCN1C(=O)Cn1cnc(-c2ccccc2)n1	Z1537305724	['Z1537305724', 'N-methyl-1-[2-(3-phenyl-1H-1,2,4-triazol-1-yl)acetyl]piperidine-2-carboxamide', 'Z1537305724', 'N-methyl-1-[2-(3-phenyl-1H-1,2,4-triazol-1-yl)acetyl]piperidine-2-carboxamide', None]	327.169525	0.6921799999999994	both	enamdisc	pluskal_enamine_5008_P17_id
RCGMOZMXHOUFGX-UHFFFAOYSA-N	RCGMOZMXHOUFGX	Cc1c2cc(NC(=O)C3CCn4cncc4C3)cnc2n[nH]1	Cc1c2cc(NC(=O)C3CCn4cncc4C3)cnc2n[nH]1	Z1537575754	['Z1537575754', 'N-{3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxamide', 'Z1537575754', 'N-{3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxamide', None]	296.138559	0.7454699999999996	both	enamdisc	pluskal_enamine_5008_P17_id
WISFZXHXFXBKNN-UHFFFAOYSA-N	WISFZXHXFXBKNN	O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2c(nc[nH]2)C12CCOCC2	O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2c(nc[nH]2)C12CCOCC2	Z2779568421	"['Z2779568421', ""1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxan]-5-yl}-2-[4-(trifluoromethyl)phenyl]ethan-1-one"", 'Z2779568421', ""1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxan]-5-yl}-2-[4-(trifluoromethyl)phenyl]ethan-1-one"", None]"	379.150762	2.842760000000001	both	enamdisc	pluskal_enamine_5008_P17_id
SESFSLJMIBHIRQ-UHFFFAOYSA-N	SESFSLJMIBHIRQ	Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N(C)Cc2cocc2)cc1	Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N(C)Cc2cocc2)cc1	Z1603750124	['Z1603750124', '1-(4-{[(furan-3-yl)methyl](methyl)carbamoyl}phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid', 'Z1603750124', '1-(4-{[(furan-3-yl)methyl](methyl)carbamoyl}phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid', None]	339.121906	2.3352700000000004	positive	enamdisc	pluskal_enamine_5008_P17_id
DWEIGBIRNHXCHL-UHFFFAOYSA-N	DWEIGBIRNHXCHL	CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1	CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1	AKOS008542402	['AKOS008542402', 'Z30281428', 'N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]benzamide', 'N-ethyl-3-phenyl-2-(phenylformamido)propanamide', 'AKOS008542402', 'N-ethyl-3-phenyl-2-(phenylformamido)propanamide', None]	296.152478	2.05438	both	enamdisc	pluskal_enamine_5008_P18_id
UQPVKCKTMVHQBO-UHFFFAOYSA-N	UQPVKCKTMVHQBO	CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2c(OC)ccc(OC)c2)c(OC)cc1	CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2c(OC)ccc(OC)c2)c(OC)cc1	SCHEMBL24296602	['SCHEMBL24296602', 'N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,5-dimethoxybenzenesulfonamide', 'AB00042604-01', 'Z45720821', '3-(2,5-dimethoxybenzenesulfonamido)-N,N-diethyl-4-methoxybenzene-1-sulfonamide', 'SCHEMBL24296602', '3-(2,5-dimethoxybenzenesulfonamido)-N,N-diethyl-4-methoxybenzene-1-sulfonamide', None]	458.118143	0.5598400000000021	both	enamdisc	pluskal_enamine_5008_P18_id
JKHKWPTVICXVFH-UHFFFAOYSA-N	JKHKWPTVICXVFH	Cc1noc2ncnc(NC(CO)c3ccccc3OC(F)(F)F)c12	Cc1noc2ncnc(NC(CO)c3ccccc3OC(F)(F)F)c12	Z2000088647	['Z2000088647', '2-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-2-[2-(trifluoromethoxy)phenyl]ethan-1-ol', 'Z2000088647', '2-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-2-[2-(trifluoromethoxy)phenyl]ethan-1-ol', None]	354.093975	1.58946	both	enamdisc	pluskal_enamine_5008_P18_id
PRKVERLQVXRBNI-UHFFFAOYSA-N	PRKVERLQVXRBNI	COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1	COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1	Z1411784339	['Z1411784339', '3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-[1-(3-methoxyphenyl)cyclopropyl]propanamide', 'Z1411784339', '3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-[1-(3-methoxyphenyl)cyclopropyl]propanamide', None]	379.153206	2.748240000000001	both	enamdisc	pluskal_enamine_5008_P18_id
MTUDGCNRULDEFD-UHFFFAOYSA-N	MTUDGCNRULDEFD	COCC(=O)NCc1cn(-c2cc(OC)ccc2)nn1	COCC(=O)NCc1cn(-c2cc(OC)ccc2)nn1	Z999975472	['Z999975472', '2-methoxy-N-{[1-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]methyl}acetamide', 'Z999975472', '2-methoxy-N-{[1-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]methyl}acetamide', None]	276.12224	-0.1686299999999998	positive	enamdisc	pluskal_enamine_5008_P18_id
WQZYXGIATBONKW-UHFFFAOYSA-N	WQZYXGIATBONKW	O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(CCOC2)C1	O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(CCOC2)C1	Z1401071290	['Z1401071290', 'N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide', 'Z1401071290', 'N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide', None]	327.169525	1.34458	positive	enamdisc	pluskal_enamine_5008_P18_id
IQQVPDLNCOWLSR-UHFFFAOYSA-N	IQQVPDLNCOWLSR	O=C(O)c1nc(NCc2cc(NC(=O)C3CCCC3)ccc2)ccc1	O=C(O)c1nc(NCc2cc(NC(=O)C3CCCC3)ccc2)ccc1	AKOS027159426	['AKOS027159426', 'Z2358550191', '6-{[(3-cyclopentaneamidophenyl)methyl]amino}pyridine-2-carboxylic acid', 'AKOS027159426', '6-{[(3-cyclopentaneamidophenyl)methyl]amino}pyridine-2-carboxylic acid', None]	339.158292	2.64996	both	enamdisc	pluskal_enamine_5008_P18_id
MHJNKCZDHPCTEH-UHFFFAOYSA-N	MHJNKCZDHPCTEH	Cn1cc(C(=O)N2CC(CO)c3ccccc32)c(C(C)(C)C)n1	Cn1cc(C(=O)N2CC(CO)c3ccccc32)c(C(C)(C)C)n1	Z2231307874	['Z2231307874', '[1-(3-tert-butyl-1-methyl-1H-pyrazole-4-carbonyl)-2,3-dihydro-1H-indol-3-yl]methanol', 'Z2231307874', '[1-(3-tert-butyl-1-methyl-1H-pyrazole-4-carbonyl)-2,3-dihydro-1H-indol-3-yl]methanol', None]	313.179027	1.90916	both	enamdisc	pluskal_enamine_5008_P18_id
NRBGZTIKTYNSLB-UHFFFAOYSA-N	NRBGZTIKTYNSLB	CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2)c1=O	CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2)c1=O	3-ethyl-N-(4-{[(4-fluorophenyl)methyl]carbamoyl}phenyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide	['3-ethyl-N-(4-{[(4-fluorophenyl)methyl]carbamoyl}phenyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide']	460.154683	3.857720000000002	both	enamdisc	pluskal_enamine_5008_P19_id
DEYISHDAEGDPJW-UHFFFAOYSA-N	DEYISHDAEGDPJW	CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2	CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2	Z2983901133	['Z2983901133', '1-methyl-3-{1-[(pyridin-2-yl)methyl]-1H-pyrazol-5-yl}-1,3-diazaspiro[4.5]decane-2,4-dione', 'Z2983901133', '1-methyl-3-{1-[(pyridin-2-yl)methyl]-1H-pyrazol-5-yl}-1,3-diazaspiro[4.5]decane-2,4-dione', None]	339.169525	1.99238	positive	enamdisc	pluskal_enamine_5008_P19_id
PQJNTADSLLRSHX-UHFFFAOYSA-N	PQJNTADSLLRSHX	CCC1(CO)CCN(C(=O)Cc2nn(-c3ccccc3)cc2)CC1	CCC1(CO)CCN(C(=O)Cc2nn(-c3ccccc3)cc2)CC1	Z1551070920	['Z1551070920', '1-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(1-phenyl-1H-pyrazol-3-yl)ethan-1-one', 'Z1551070920', '1-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(1-phenyl-1H-pyrazol-3-yl)ethan-1-one', None]	327.194677	2.1811799999999995	positive	enamdisc	pluskal_enamine_5008_P19_id
LUTVRGZRUWRYBW-UHFFFAOYSA-N	LUTVRGZRUWRYBW	Cc1c(C(=O)Nc2ccc(NC(=O)C3CC34CCNCC4)cc2)cno1	Cc1c(C(=O)Nc2ccc(NC(=O)C3CC34CCNCC4)cc2)cno1	Z2448661693	['Z2448661693', 'N-[4-(5-methyl-1,2-oxazole-4-amido)phenyl]-6-azaspiro[2.5]octane-1-carboxamide', 'Z2448661693', 'N-[4-(5-methyl-1,2-oxazole-4-amido)phenyl]-6-azaspiro[2.5]octane-1-carboxamide', None]	354.169191	1.6928799999999995	both	enamdisc	pluskal_enamine_5008_P19_id
YFONCEQCADAJEG-UHFFFAOYSA-N	YFONCEQCADAJEG	O=C(Nc1cn(CC2CC2)nc1)N1CC(O)C2(CC2)C1	O=C(Nc1cn(CC2CC2)nc1)N1CC(O)C2(CC2)C1	Z1751058681	['Z1751058681', 'N-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]-7-hydroxy-5-azaspiro[2.4]heptane-5-carboxamide', 'Z1751058681', 'N-[1-(cyclopropylmethyl)-1H-pyrazol-4-yl]-7-hydroxy-5-azaspiro[2.4]heptane-5-carboxamide', None]	276.158626	0.9010899999999996	both	enamdisc	pluskal_enamine_5008_P19_id
RRGKBYVMWWKYHZ-UHFFFAOYSA-N	RRGKBYVMWWKYHZ	CC(C)c1ccc(C(=O)N2CCc3nc(N)ncc3C2)cc1	CC(C)c1ccc(C(=O)N2CCc3nc(N)ncc3C2)cc1	6-[4-(propan-2-yl)benzoyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine	['6-[4-(propan-2-yl)benzoyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine']	296.163711	1.78125	positive	enamdisc	pluskal_enamine_5008_P19_id
OESKTSJHBWLBPS-UHFFFAOYSA-N	OESKTSJHBWLBPS	Cn1c(Cc2ccccn2)nnc1N1CCC2(CCOCC2)C1	Cn1c(Cc2ccccn2)nnc1N1CCC2(CCOCC2)C1	AKOS031684464	['AKOS031684464', '2-{4-methyl-5-[(pyridin-2-yl)methyl]-4H-1,2,4-triazol-3-yl}-8-oxa-2-azaspiro[4.5]decane', 'AKOS031684464', '2-{4-methyl-5-[(pyridin-2-yl)methyl]-4H-1,2,4-triazol-3-yl}-8-oxa-2-azaspiro[4.5]decane', None]	313.19026	1.3177699999999997	positive	enamdisc	pluskal_enamine_5008_P19_id
HPIUSANCZRYVCP-UHFFFAOYSA-N	HPIUSANCZRYVCP	CN(C)c1ccc(C2(C(=O)NCc3c(N4CCOCC4)nccc3)CC2)cc1	CN(C)c1ccc(C2(C(=O)NCc3c(N4CCOCC4)nccc3)CC2)cc1	Z2218091683	['Z2218091683', '1-[4-(dimethylamino)phenyl]-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide', 'Z2218091683', '1-[4-(dimethylamino)phenyl]-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide', None]	380.221226	1.4615600000000002	positive	enamdisc	pluskal_enamine_5008_P19_id
ZXFBZYRKUYCCBD-UHFFFAOYSA-N	ZXFBZYRKUYCCBD	COc1cc(OC)c(C2CCCN2C(=O)c2cnc3CCCCn23)cc1	COc1cc(OC)c(C2CCCN2C(=O)c2cnc3CCCCn23)cc1	Z1494857259	['Z1494857259', '2-(2,4-dimethoxyphenyl)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carbonyl}pyrrolidine', 'Z1494857259', '2-(2,4-dimethoxyphenyl)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carbonyl}pyrrolidine', None]	355.189592	2.12495	positive	enamdisc	pluskal_enamine_5008_P20_id
YZQVETSDWOTJLC-UHFFFAOYSA-N	YZQVETSDWOTJLC	COc1ccc(C2(NC(=O)c3nn(C(C)C4CC4)c(C)c3)CC2)cc1	COc1ccc(C2(NC(=O)c3nn(C(C)C4CC4)c(C)c3)CC2)cc1	Z1607677903	['Z1607677903', '1-(1-cyclopropylethyl)-N-[1-(4-methoxyphenyl)cyclopropyl]-5-methyl-1H-pyrazole-3-carboxamide', 'Z1607677903', '1-(1-cyclopropylethyl)-N-[1-(4-methoxyphenyl)cyclopropyl]-5-methyl-1H-pyrazole-3-carboxamide', None]	339.194677	2.963680000000001	positive	enamdisc	pluskal_enamine_5008_P20_id
XROYZMIJZZNHGT-UHFFFAOYSA-N	XROYZMIJZZNHGT	CN(C)c1cc(C(=O)N2CCCCC2c2ccnn2C)ncc1	CN(C)c1cc(C(=O)N2CCCCC2c2ccnn2C)ncc1	Z1985453874	['Z1985453874', 'N,N-dimethyl-2-[2-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-4-amine', 'Z1985453874', 'N,N-dimethyl-2-[2-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-4-amine', None]	313.19026	1.758469999999999	positive	enamdisc	pluskal_enamine_5008_P20_id
NQBOYERPXJGJOO-UHFFFAOYSA-N	NQBOYERPXJGJOO	Cc1ccccc1NC(=O)CN1CCCC1CC(C)O	Cc1ccccc1NC(=O)CN1CCCC1CC(C)O	Z1499116079	['Z1499116079', '2-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide', 'Z1499116079', '2-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide', None]	276.183778	1.7334999999999998	positive	enamdisc	pluskal_enamine_5008_P20_id
RQUKXBASBKDNER-UHFFFAOYSA-N	RQUKXBASBKDNER	CCc1c(NC(=O)NCC2CCc3ccccc3CC2)c(C)no1	CCc1c(NC(=O)NCC2CCc3ccccc3CC2)c(C)no1	CHEMBL5014783	['CHEMBL5014783', 'AKOS033989414', '3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-({6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}methyl)urea', 'CHEMBL5014783', '3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-({6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}methyl)urea', None]	327.194677	3.2626700000000017	both	enamdisc	pluskal_enamine_5008_P20_id
FYKBVZYSSPIJEY-UHFFFAOYSA-N	FYKBVZYSSPIJEY	CNC(=O)c1cc(S(=O)(=O)N2CCNC(=O)C2)ccc1	CNC(=O)c1cc(S(=O)(=O)N2CCNC(=O)C2)ccc1	Z300243606	['Z300243606', 'N-methyl-3-[(3-oxopiperazin-1-yl)sulfonyl]benzamide', 'Z300243606', 'N-methyl-3-[(3-oxopiperazin-1-yl)sulfonyl]benzamide', None]	297.078327	-0.9960199999999986	both	enamdisc	pluskal_enamine_5008_P20_id
WGCZBRJYPXAYNT-UHFFFAOYSA-N	WGCZBRJYPXAYNT	O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1	O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1	N-[2-(3-chlorophenyl)ethanesulfonyl]-2,2-difluoro-2-(oxan-4-yl)acetamide	['N-[2-(3-chlorophenyl)ethanesulfonyl]-2,2-difluoro-2-(oxan-4-yl)acetamide']	381.061313	2.3356900000000005	negative	enamdisc	pluskal_enamine_5008_P20_id
CWUKUUNOMIRTKA-UHFFFAOYSA-N	CWUKUUNOMIRTKA	O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4c3cccn4)CC2)c1)C1Cc2ccccc2O1	O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4c3cccn4)CC2)c1)C1Cc2ccccc2O1	Z806429696	['Z806429696', 'N-[3-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide', 'Z806429696', 'N-[3-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide', None]	466.200491	3.089330000000002	both	enamdisc	pluskal_enamine_5008_P20_id
XZMMDZVULVSYOM-MJGOQNOKSA-N	XZMMDZVULVSYOM	Cn1nc(C2CC2)cc1CNC(=O)C1CCCOC1c1ccccc1	Cn1nc(C2CC2)cc1CNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1	AKOS034822921	['AKOS034822921', 'Z2962997652', '(2R,3R)-N-[(5-cyclopropyl-2-methylpyrazol-3-yl)methyl]-2-phenyloxane-3-carboxamide', '(2R,3R)-N-[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)methyl]-2-phenyloxane-3-carboxamide', 'AKOS034822921', '(2R,3R)-N-[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)methyl]-2-phenyloxane-3-carboxamide', None]	339.194677	2.9174700000000016	both	enamdisc	pluskal_enamine_5008_P21_id
UKYXGHSQEUZVOJ-KGLIPLIRSA-N	UKYXGHSQEUZVOJ	CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1C(C)OC(C)C2	CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2	Z3686850215	['Z3686850215', 'rac-4-[(5R,7S)-1-ethyl-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine', 'Z3686850215', 'rac-4-[(5R,7S)-1-ethyl-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine', None]	355.189592	2.27875	positive	enamdisc	pluskal_enamine_5008_P21_id
NCUYADIFXOXSGU-UHFFFAOYSA-N	NCUYADIFXOXSGU	CN1CCN(C(=O)Nc2cn(C(C)(C)C)nc2)Cc2ccccc21	CN1CCN(C(=O)Nc2cn(C(C)(C)C)nc2)Cc2ccccc21	Z1580119930	['Z1580119930', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxamide', 'Z1580119930', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxamide', None]	327.20591	2.306069999999999	positive	enamdisc	pluskal_enamine_5008_P21_id
BKROYKZUGIVKNL-UHFFFAOYSA-N	BKROYKZUGIVKNL	COCc1ccccc1S(=O)(=O)N1CCC(C2(C)NC(=O)NC2=O)CC1	COCc1ccccc1S(=O)(=O)N1CCC(C2(C)NC(=O)NC2=O)CC1	Z1618523884	['Z1618523884', '5-{1-[2-(methoxymethyl)benzenesulfonyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione', 'Z1618523884', '5-{1-[2-(methoxymethyl)benzenesulfonyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione', None]	381.135842	0.6690799999999996	both	enamdisc	pluskal_enamine_5008_P21_id
SSHCYZWXUNHOGS-UHFFFAOYSA-N	SSHCYZWXUNHOGS	CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1	CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1	3,3-dimethyl-1-[4-(quinolin-4-yl)piperazin-1-yl]butan-2-ol	['3,3-dimethyl-1-[4-(quinolin-4-yl)piperazin-1-yl]butan-2-ol']	313.215412	1.95477	positive	enamdisc	pluskal_enamine_5008_P21_id
GYESPSWOGMHQMB-UHFFFAOYSA-N	GYESPSWOGMHQMB	COc1c(Cl)cc(C(=O)NC2CCCCNC2=O)cn1	COc1c(Cl)cc(C(=O)NC2CCCCNC2=O)cn1	5-chloro-6-methoxy-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide	['5-chloro-6-methoxy-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide']	297.088019	0.6249799999999996	positive	enamdisc	pluskal_enamine_5008_P21_id
VBYGVMBFSADUEI-UHFFFAOYSA-N	VBYGVMBFSADUEI	O=C(NC1CCN(c2ncc(C(F)(F)F)cc2)CC1)N1CC=C(c2c[nH]c3c2cccn3)CC1	O=C(NC1CCN(c2ncc(C(F)(F)F)cc2)CC1)N1CC=C(c2c[nH]c3c2cccn3)CC1	Z506897062	['Z506897062', '4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,2,3,6-tetrahydropyridine-1-carboxamide', 'Z506897062', '4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,2,3,6-tetrahydropyridine-1-carboxamide', None]	470.204194	3.5259500000000017	negative	enamdisc	pluskal_enamine_5008_P21_id
CDPPNLRJBIEEEJ-ZIAGYGMSSA-N	CDPPNLRJBIEEEJ	CCOC1CCCCC1NC(=O)c1c(C)cc(C)cn1	CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1	AKOS034811173	['AKOS034811173', 'Z2299038998', 'N-[(1R,2R)-2-ethoxycyclohexyl]-3,5-dimethylpyridine-2-carboxamide', 'rac-N-[(1R,2R)-2-ethoxycyclohexyl]-3,5-dimethylpyridine-2-carboxamide', 'AKOS034811173', 'rac-N-[(1R,2R)-2-ethoxycyclohexyl]-3,5-dimethylpyridine-2-carboxamide', None]	276.183778	2.611810000000001	positive	enamdisc	pluskal_enamine_5008_P21_id
GPQQYSLEPAAZBE-UHFFFAOYSA-N	GPQQYSLEPAAZBE	O=C(O)C1CC(O)CN1S(=O)(=O)c1cccs1	O=C(O)C1CC(O)CN1S(=O)(=O)c1cccs1	4-hydroxy-1-(2-thienylsulfonyl)-2-pyrrolidinecarboxylic acid	"['4-hydroxy-1-(2-thienylsulfonyl)-2-pyrrolidinecarboxylic acid'
 '251310-43-7'
 '4-Hydroxy-1-(thiophen-2-ylsulfonyl)pyrrolidine-2-carboxylic acid'
 '4-hydroxy-1-(thiophene-2-sulfonyl)pyrrolidine-2-carboxylic acid'
 '4-hydroxy-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylic acid'
 'SMR000126534' 'Oprea1_352757' 'MLS000594354' 'CHEMBL1311551'
 'DTXSID701283591' 'HMS2348B20' 'MFCD00202702' 'AKOS000130265'
 'AKOS016339863' '4-Hydroxy-1-(2-thienylsulfonyl)proline' 'CS-0271055'
 '10G-937' 'Z239135486'
 '4-Hydroxy-1-(thiophen-2-ylsulfonyl)pyrrolidine-2-carboxylicacid']"	277.007864	-0.1514099999999991	negative	enamdisc	pluskal_enamine_5008_P22_id
LQTIYXHJOKLXOK-UHFFFAOYSA-N	LQTIYXHJOKLXOK	CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3cc4c(cc3)[nH]nc4)C2)CC1	CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3cc4c(cc3)[nH]nc4)C2)CC1	Z999566940	['Z999566940', '5-{3-[4-(2-methyl-2,3-dihydro-1H-indol-1-yl)piperidine-1-carbonyl]piperidine-1-carbonyl}-1H-indazole', 'Z999566940', '5-{3-[4-(2-methyl-2,3-dihydro-1H-indol-1-yl)piperidine-1-carbonyl]piperidine-1-carbonyl}-1H-indazole', None]	471.263425	2.9388500000000013	both	enamdisc	pluskal_enamine_5008_P22_id
PLSSRCHMQALKQF-UHFFFAOYSA-N	PLSSRCHMQALKQF	CC(NC(=O)N(C)CC1CCOCC1)c1nc(C(C)(C)C)cs1	CC(NC(=O)N(C)CC1CCOCC1)c1nc(C(C)(C)C)cs1	Z1558736501	['Z1558736501', '3-[1-(4-Tert-butyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxan-4-ylmethyl)urea', '3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(oxan-4-yl)methyl]urea', 'Z1558736501', '3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(oxan-4-yl)methyl]urea', None]	339.198048	3.460180000000003	positive	enamdisc	pluskal_enamine_5008_P22_id
OUWDWXBHOJQQSZ-UHFFFAOYSA-N	OUWDWXBHOJQQSZ	Cc1c(C(=O)NCc2c(N(C)C)cccn2)cnn1C1CCCC1	Cc1c(C(=O)NCc2c(N(C)C)cccn2)cnn1C1CCCC1	Z2178418512	['Z2178418512', '1-cyclopentyl-N-{[3-(dimethylamino)pyridin-2-yl]methyl}-5-methyl-1H-pyrazole-4-carboxamide', 'Z2178418512', '1-cyclopentyl-N-{[3-(dimethylamino)pyridin-2-yl]methyl}-5-methyl-1H-pyrazole-4-carboxamide', None]	327.20591	2.15288	positive	enamdisc	pluskal_enamine_5008_P22_id
ACZKVQWRKIVZNE-UHFFFAOYSA-N	ACZKVQWRKIVZNE	Cn1ncc(NC(=O)C(c2ccccc2)n2cnc3ccccc32)c1C(F)F	Cn1ncc(NC(=O)C(c2ccccc2)n2cnc3ccccc32)c1C(F)F	Z1530747337	['Z1530747337', '2-(1H-1,3-benzodiazol-1-yl)-N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-2-phenylacetamide', 'Z1530747337', '2-(1H-1,3-benzodiazol-1-yl)-N-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-2-phenylacetamide', None]	381.140117	3.017050000000001	both	enamdisc	pluskal_enamine_5008_P22_id
DEGONKPSVRVEOG-UHFFFAOYSA-N	DEGONKPSVRVEOG	CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC	CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC	Z2803364817	"['Z2803364817'
 'N-ethyl-N-(3-hydroxyphenyl)-3-methoxy-1,2-thiazole-4-sulfonamide']"	314.039499	0.65906	negative	enamdisc	pluskal_enamine_5008_P22_id
KXAVVEVZYRSZKC-UHFFFAOYSA-N	KXAVVEVZYRSZKC	CC(C)=CCn1cnc2c(snc2-c2ccccc2)c1=O	CC(C)=CCn1cnc2c(snc2-c2ccccc2)c1=O	Z2041998130	['Z2041998130', '6-(3-methylbut-2-en-1-yl)-3-phenyl-6H,7H-[1,2]thiazolo[4,5-d]pyrimidin-7-one', 'Z2041998130', '6-(3-methylbut-2-en-1-yl)-3-phenyl-6H,7H-[1,2]thiazolo[4,5-d]pyrimidin-7-one', None]	297.093583	3.577650000000002	positive	enamdisc	pluskal_enamine_5008_P22_id
PBEGGXJYUKECEB-UHFFFAOYSA-N	PBEGGXJYUKECEB	Cc1ccc(-c2nn(CC(=O)NC3CCCC34CCOCC4)nn2)cc1	Cc1ccc(-c2nn(CC(=O)NC3CCCC34CCOCC4)nn2)cc1	AKOS033726034	['AKOS033726034', 'Z2001348000', '2-[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-{8-oxaspiro[4.5]decan-1-yl}acetamide', 'AKOS033726034', '2-[5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-{8-oxaspiro[4.5]decan-1-yl}acetamide', None]	355.200825	1.6792899999999995	both	enamdisc	pluskal_enamine_5008_P22_id
RCQZQLFAQCCTKZ-UHFFFAOYSA-N	RCQZQLFAQCCTKZ	Cc1c(S(=O)(=O)N2CCC(n3cccn3)C2)scc1	Cc1c(S(=O)(=O)N2CCC(n3cccn3)C2)scc1	Z2186405684	['Z2186405684', '1-{1-[(3-methylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}-1H-pyrazole', 'Z2186405684', '1-{1-[(3-methylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}-1H-pyrazole', None]	297.060569	1.7260000000000002	positive	enamdisc	pluskal_enamine_5009_A3_id
PLSJOUKFYIEMGT-UHFFFAOYSA-N	PLSJOUKFYIEMGT	Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1	Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1	AKOS021520685	['AKOS021520685', 'Z1587336150', '2-[1-(4-Chloro-1-methylpyrrole-2-carbonyl)piperidin-3-yl]-2-methylpropanoic acid', '2-[1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-2-methylpropanoic acid', 'AKOS021520685', '2-[1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-2-methylpropanoic acid', None]	312.12407	2.5867900000000006	both	enamdisc	pluskal_enamine_5009_A3_id
AVJMWNDZGQQXIQ-UHFFFAOYSA-N	AVJMWNDZGQQXIQ	Cc1nn(C)c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C	Cc1nn(C)c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C	Z1095468379	['Z1095468379', '2,5,6-trimethyl-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2,3-dihydropyridazin-3-one', 'Z1095468379', '2,5,6-trimethyl-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2,3-dihydropyridazin-3-one', None]	327.169525	1.1096899999999998	positive	enamdisc	pluskal_enamine_5009_A3_id
WAYSLTOIDCSITM-UHFFFAOYSA-N	WAYSLTOIDCSITM	O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1	O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1	Z2925610878	['Z2925610878', '2-(4-fluorophenyl)-N-[(1-oxo-1,2-dihydroisoquinolin-4-yl)methyl]piperidine-1-carboxamide', 'Z2925610878', '2-(4-fluorophenyl)-N-[(1-oxo-1,2-dihydroisoquinolin-4-yl)methyl]piperidine-1-carboxamide', None]	379.169605	4.466050000000004	both	enamdisc	pluskal_enamine_5009_A3_id
GJYYCCIGDKFGEQ-NDKCEZKHSA-N	GJYYCCIGDKFGEQ	O=C(O)C1CC=CC(NC(=O)C2CC3C=CC2CC3)C1	O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1	(1RS,5SR)-5-[(1RS&,2RS&,4RS&)-bicyclo[2.2.2]oct-5-ene-2-amido]cyclohex-3-ene-1-carboxylic acid	['(1RS,5SR)-5-[(1RS&,2RS&,4RS&)-bicyclo[2.2.2]oct-5-ene-2-amido]cyclohex-3-ene-1-carboxylic acid']	275.152144	2.1243	both	enamdisc	pluskal_enamine_5009_A3_id
XWYUYXRIKGOVOR-UHFFFAOYSA-N	XWYUYXRIKGOVOR	CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2	CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2	Z2011172811	['Z2011172811', '1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-2-methylpyrrolidine-3-carboxylic acid', 'Z2011172811', '1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-2-methylpyrrolidine-3-carboxylic acid', None]	339.114044	1.25867	both	enamdisc	pluskal_enamine_5009_A3_id
DUBMDWDFLYXBRM-UHFFFAOYSA-N	DUBMDWDFLYXBRM	COc1c(N2CC(C(=O)NCc3cccc(C)n3)CC2=O)cc(C)cc1	COc1c(N2CC(C(=O)NCc3cccc(C)n3)CC2=O)cc(C)cc1	AKOS034575153	"['AKOS034575153' 'Z757495132'
 '1-(2-methoxy-5-methylphenyl)-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide']"	353.173942	1.3691899999999997	positive	enamdisc	pluskal_enamine_5009_A3_id
PKUNYBFKBKLHDC-UHFFFAOYSA-N	PKUNYBFKBKLHDC	CCC(NC(=O)C1CCCN1)C(=O)OC	CCC(NC(=O)C1CCCN1)C(=O)OC	methyl 2-[(pyrrolidin-2-yl)formamido]butanoate hydrochloride	['methyl 2-[(pyrrolidin-2-yl)formamido]butanoate hydrochloride']	214.131742	-0.1937999999999995	positive	enamdisc	pluskal_enamine_5009_A3_id
BIAZOTSDTPXVQU-UHFFFAOYSA-N	BIAZOTSDTPXVQU	CN(C1CCCCCC1)S(=O)(=O)c1cn(C)nc1C(F)(F)F	CN(C1CCCCCC1)S(=O)(=O)c1cn(C)nc1C(F)(F)F	Z2218268777	['Z2218268777', 'N-cycloheptyl-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonamide', 'Z2218268777', 'N-cycloheptyl-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonamide', None]	339.122833	2.619480000000001	missing	enamdisc	pluskal_enamine_5009_A4_id
NUUIMJRSJFMSKL-UHFFFAOYSA-N	NUUIMJRSJFMSKL	O=C(O)CCN1CCN(C(=O)c2cccc3ccccc23)CC1	O=C(O)CCN1CCN(C(=O)c2cccc3ccccc23)CC1	AKOS033170412	['AKOS033170412', 'Z425873836', '3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]propanoic acid', 'AKOS033170412', '3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]propanoic acid', None]	312.147393	1.5891699999999995	both	enamdisc	pluskal_enamine_5009_A4_id
FABNIRXBZYWGSU-UHFFFAOYSA-N	FABNIRXBZYWGSU	CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	Z998143270	['Z998143270', '1-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z998143270', '1-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	353.185175	2.6937700000000007	both	enamdisc	pluskal_enamine_5009_A4_id
RGVRLJCEAFTXTF-UHFFFAOYSA-N	RGVRLJCEAFTXTF	CC(=O)N1CCC(NC(=O)c2cnc[nH]2)C(C)C1	CC(=O)N1CCC(NC(=O)c2cnc[nH]2)C(C)C1	Z1500424600	['Z1500424600', 'N-(1-acetyl-3-methylpiperidin-4-yl)-1H-imidazole-5-carboxamide', 'Z1500424600', 'N-(1-acetyl-3-methylpiperidin-4-yl)-1H-imidazole-5-carboxamide', None]	250.142976	0.3416899999999999	both	enamdisc	pluskal_enamine_5009_A4_id
NCTVSRYGIKNLNL-UHFFFAOYSA-N	NCTVSRYGIKNLNL	COC1CCN(C(=O)c2c(Cl)cc(C(=O)O)cc2)CC1	COC1CCN(C(=O)c2c(Cl)cc(C(=O)O)cc2)CC1	Z3173040196	['Z3173040196', '3-chloro-4-(4-methoxypiperidine-1-carbonyl)benzoic acid', 'Z3173040196', '3-chloro-4-(4-methoxypiperidine-1-carbonyl)benzoic acid', None]	297.076786	2.17978	both	enamdisc	pluskal_enamine_5009_A4_id
VJPKBJCTLCONFH-UHFFFAOYSA-N	VJPKBJCTLCONFH	CCC1(C)COCCN1C(=O)c1nc(C2CC2)ncc1	CCC1(C)COCCN1C(=O)c1nc(C2CC2)ncc1	Z1576334994	['Z1576334994', '4-(2-cyclopropylpyrimidine-4-carbonyl)-3-ethyl-3-methylmorpholine', 'Z1576334994', '4-(2-cyclopropylpyrimidine-4-carbonyl)-3-ethyl-3-methylmorpholine', None]	275.163377	1.88568	positive	enamdisc	pluskal_enamine_5009_A4_id
WAJYWMLVIRWKBA-UHFFFAOYSA-N	WAJYWMLVIRWKBA	COc1ccccc1C(NC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1	COc1ccccc1C(NC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1	Z1335784411	['Z1335784411', '4-cyclopropyl-N-[(2-methoxyphenyl)(phenyl)methyl]-3-oxopiperazine-1-carboxamide', 'Z1335784411', '4-cyclopropyl-N-[(2-methoxyphenyl)(phenyl)methyl]-3-oxopiperazine-1-carboxamide', None]	379.189592	2.2289699999999995	positive	enamdisc	pluskal_enamine_5009_A4_id
KARGPAZXOZKFAY-UHFFFAOYSA-N	KARGPAZXOZKFAY	Cc1cc(CCc2nc(CC(=O)NC3CCCCC3)no2)ccc1	Cc1cc(CCc2nc(CC(=O)NC3CCCCC3)no2)ccc1	N-cyclohexyl-2-{5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl}acetamide	['N-cyclohexyl-2-{5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl}acetamide']	327.194677	2.935780000000001	positive	enamdisc	pluskal_enamine_5009_A4_id
OXCIWXPGNMCYCG-UHFFFAOYSA-N	OXCIWXPGNMCYCG	O=C(CC1CCc2ccccc2C1)N1CCC(c2nnc3CNCCn32)CC1	O=C(CC1CCc2ccccc2C1)N1CCC(c2nnc3CNCCn32)CC1	Z2439235071	['Z2439235071', '2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)ethan-1-one', 'Z2439235071', '2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)ethan-1-one', None]	379.237211	2.06366	both	enamdisc	pluskal_enamine_5009_A5_id
STSLSMOJBBRHHI-UHFFFAOYSA-N	STSLSMOJBBRHHI	CN1CCC(c2nc(-c3cc(C(F)(F)F)ccc3)no2)C1	CN1CCC(c2nc(-c3cc(C(F)(F)F)ccc3)no2)C1	Z1197692705	['Z1197692705', '5-(1-methylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole', 'Z1197692705', '5-(1-methylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole', None]	297.108897	2.685060000000001	positive	enamdisc	pluskal_enamine_5009_A5_id
BPYAKXQLXQYTEI-UHFFFAOYSA-N	BPYAKXQLXQYTEI	Cc1cc(NC(=O)N2CCn3nc(C(F)(F)F)cc3C2)cc(C)n1	Cc1cc(NC(=O)N2CCn3nc(C(F)(F)F)cc3C2)cc(C)n1	CHEMBL5014698	['CHEMBL5014698', 'Z2949635005', 'N-(2,6-dimethylpyridin-4-yl)-2-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide', 'CHEMBL5014698', 'N-(2,6-dimethylpyridin-4-yl)-2-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide', None]	339.130695	2.3619900000000005	both	enamdisc	pluskal_enamine_5009_A5_id
BSVQSQQWRISBPN-UHFFFAOYSA-N	BSVQSQQWRISBPN	COC(=O)c1c(S(=O)(=O)NCC2CC2)scn1	COC(=O)c1c(S(=O)(=O)NCC2CC2)scn1	Z1648079213	['Z1648079213', 'methyl 5-[(cyclopropylmethyl)sulfamoyl]-1,3-thiazole-4-carboxylate', 'Z1648079213', 'methyl 5-[(cyclopropylmethyl)sulfamoyl]-1,3-thiazole-4-carboxylate', None]	276.023849	0.4552799999999994	missing	enamdisc	pluskal_enamine_5009_A5_id
FZNRJPSWEIMQJC-UHFFFAOYSA-N	FZNRJPSWEIMQJC	CCC1(NC(=O)c2nccnc2N)CCOCC1	CCC1(NC(=O)c2nccnc2N)CCOCC1	3-amino-N-(4-ethyloxan-4-yl)pyrazine-2-carboxamide	['3-amino-N-(4-ethyloxan-4-yl)pyrazine-2-carboxamide']	250.142976	0.3124799999999994	positive	enamdisc	pluskal_enamine_5009_A5_id
KFRCIGWNWNSEKR-VNCLPFQGSA-N	KFRCIGWNWNSEKR	O=C(CCn1ccc2c1nccc2)NC1CC(Cn2cccn2)CC1O	O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O	Z3687013851	['Z3687013851', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-3-{1H-pyrrolo[2,3-b]pyridin-1-yl}propanamide', 'Z3687013851', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-3-{1H-pyrrolo[2,3-b]pyridin-1-yl}propanamide', None]	353.185175	1.1503799999999995	both	enamdisc	pluskal_enamine_5009_A5_id
OYSKVJWNYFNJNF-UHFFFAOYSA-N	OYSKVJWNYFNJNF	O=C(c1cc(N2CCCC2)ccc1)N1CCCC(C2CCNC2)C1	O=C(c1cc(N2CCCC2)ccc1)N1CCCC(C2CCNC2)C1	Z2606021511	['Z2606021511', '1-[3-(pyrrolidin-1-yl)benzoyl]-3-(pyrrolidin-3-yl)piperidine', 'Z2606021511', '1-[3-(pyrrolidin-1-yl)benzoyl]-3-(pyrrolidin-3-yl)piperidine', None]	327.231063	2.31318	positive	enamdisc	pluskal_enamine_5009_A5_id
DKSMLVZAVUACNQ-UHFFFAOYSA-N	DKSMLVZAVUACNQ	Cn1cc(N2CCN(c3c4cccc(F)c4ncn3)CC2)cn1	Cn1cc(N2CCN(c3c4cccc(F)c4ncn3)CC2)cn1	8-fluoro-4-[4-(1-methyl-1H-pyrazol-4-yl)piperazin-1-yl]quinazoline	['8-fluoro-4-[4-(1-methyl-1H-pyrazol-4-yl)piperazin-1-yl]quinazoline']	312.149873	0.6393599999999999	positive	enamdisc	pluskal_enamine_5009_A5_id
YFLPDFRWIXBMNQ-UHFFFAOYSA-N	YFLPDFRWIXBMNQ	CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1	CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1	Z1005951732	['Z1005951732', '1-cyclopentyl-2-oxo-N-[3-(propan-2-yl)-1H-pyrazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z1005951732', '1-cyclopentyl-2-oxo-N-[3-(propan-2-yl)-1H-pyrazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	353.185175	3.5249400000000017	both	enamdisc	pluskal_enamine_5009_A6_id
CIZOYDVVDUEIRH-UHFFFAOYSA-N	CIZOYDVVDUEIRH	CCC(C)NC(=O)C(C)N1CCC(c2c[nH]c3ccccc23)CC1	CCC(C)NC(=O)C(C)N1CCC(c2c[nH]c3ccccc23)CC1	Z268742176	['Z268742176', 'N-(butan-2-yl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanamide', 'Z268742176', 'N-(butan-2-yl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanamide', None]	327.231063	3.167370000000002	positive	enamdisc	pluskal_enamine_5009_A6_id
GQPBQRGQKCCVCE-UHFFFAOYSA-N	GQPBQRGQKCCVCE	O=C(CCCc1c[nH]c2ccccc12)NCC(=O)NCc1ccco1	O=C(CCCc1c[nH]c2ccccc12)NCC(=O)NCc1ccco1	Z117853794	['Z117853794', 'N-({[(furan-2-yl)methyl]carbamoyl}methyl)-4-(1H-indol-3-yl)butanamide', 'Z117853794', 'N-({[(furan-2-yl)methyl]carbamoyl}methyl)-4-(1H-indol-3-yl)butanamide', None]	339.158292	1.97836	both	enamdisc	pluskal_enamine_5009_A6_id
WGIOYGLFRZMBKC-UHFFFAOYSA-N	WGIOYGLFRZMBKC	CCc1cc(N2CCC(O)(CN(C)C)C2)ncn1	CCc1cc(N2CCC(O)(CN(C)C)C2)ncn1	Z2740559607	['Z2740559607', '3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-ol', 'Z2740559607', '3-[(dimethylamino)methyl]-1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-ol', None]	250.179361	0.1064799999999999	positive	enamdisc	pluskal_enamine_5009_A6_id
ZMNHWFADMMDDGX-VIFPVBQESA-N	ZMNHWFADMMDDGX	COC1CCN(S(=O)(=O)c2c(C)nc(C)s2)C1	CO[C@H]1CCN(S(=O)(=O)c2c(C)nc(C)s2)C1	Z1365844123	['Z1365844123', '5-[(3S)-3-methoxypyrrolidin-1-yl]sulfonyl-2,4-dimethyl-1,3-thiazole', '5-{[(3S)-3-methoxypyrrolidin-1-yl]sulfonyl}-2,4-dimethyl-1,3-thiazole', 'Z1365844123', '5-{[(3S)-3-methoxypyrrolidin-1-yl]sulfonyl}-2,4-dimethyl-1,3-thiazole', None]	276.060234	0.9519100000000004	positive	enamdisc	pluskal_enamine_5009_A6_id
WRBNHEZQQDRAHQ-UHFFFAOYSA-N	WRBNHEZQQDRAHQ	CCOc1ccc(NC(=O)c2cncc(N3CCCC3)n2)cc1	CCOc1ccc(NC(=O)c2cncc(N3CCCC3)n2)cc1	Z2762921672	['Z2762921672', 'N-(4-ethoxyphenyl)-6-(pyrrolidin-1-yl)pyrazine-2-carboxamide', 'Z2762921672', 'N-(4-ethoxyphenyl)-6-(pyrrolidin-1-yl)pyrazine-2-carboxamide', None]	312.158626	1.4494599999999995	positive	enamdisc	pluskal_enamine_5009_A6_id
UEMCHRPYQFSEOT-UHFFFAOYSA-N	UEMCHRPYQFSEOT	COc1c(NS(C)(=O)=O)cc(NC(=O)c2csc3c2CCCC3)cc1	COc1c(NS(C)(=O)=O)cc(NC(=O)c2csc3c2CCCC3)cc1	Z296953966	['Z296953966', 'N-[3-(methanesulfonamido)-4-methoxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', 'N-(3-methanesulfonamido-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', 'Z296953966', 'N-(3-methanesulfonamido-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide', None]	380.086449	1.87154	both	enamdisc	pluskal_enamine_5009_A6_id
QFZXMYAJLKYBNQ-UHFFFAOYSA-N	QFZXMYAJLKYBNQ	O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1	O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1	Z2581528665	['Z2581528665', '1-[4-(pyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid', 'Z2581528665', '1-[4-(pyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid', None]	297.111341	1.39807	both	enamdisc	pluskal_enamine_5009_A6_id
XNASXFFWPAWKRT-UHFFFAOYSA-N	XNASXFFWPAWKRT	O=C(Nc1nnc(C2CCOC2)s1)c1cnccc1	O=C(Nc1nnc(C2CCOC2)s1)c1cnccc1	Z4231867318	['Z4231867318', 'N-[5-(oxolan-3-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide', 'Z4231867318', 'N-[5-(oxolan-3-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide', None]	276.068097	1.19927	both	enamdisc	pluskal_enamine_5009_A7_id
WHDNWTXVJVKFCK-UHFFFAOYSA-N	WHDNWTXVJVKFCK	Cc1c(CC(=O)NC(C)C2CC2)c(=O)[nH]c(-c2cnccc2)n1	Cc1c(CC(=O)NC(C)C2CC2)c(=O)[nH]c(-c2cnccc2)n1	Z752521052	['Z752521052', 'N-(1-cyclopropylethyl)-2-[4-methyl-6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidin-5-yl]acetamide', 'Z752521052', 'N-(1-cyclopropylethyl)-2-[4-methyl-6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidin-5-yl]acetamide', None]	312.158626	2.00797	both	enamdisc	pluskal_enamine_5009_A7_id
XPMNIERDZBYPRF-UHFFFAOYSA-N	XPMNIERDZBYPRF	CC(C)(C)c1nc(CC(=O)Nc2nc(CN3CCOCC3)cs2)cs1	CC(C)(C)c1nc(CC(=O)Nc2nc(CN3CCOCC3)cs2)cs1	Z1030261558	['Z1030261558', '2-(2-tert-butyl-1,3-thiazol-4-yl)-N-{4-[(morpholin-4-yl)methyl]-1,3-thiazol-2-yl}acetamide', 'Z1030261558', '2-(2-tert-butyl-1,3-thiazol-4-yl)-N-{4-[(morpholin-4-yl)methyl]-1,3-thiazol-2-yl}acetamide', None]	380.134068	2.3657600000000008	positive	enamdisc	pluskal_enamine_5009_A7_id
RUMJGCNFWZFVCP-JENMUQSASA-N	RUMJGCNFWZFVCP	COc1c2ncnc(NC3CC(Cn4ccnc4)CC3O)c2ccc1	COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1	Z3686322845	['Z3686322845', 'rac-(1R,2R)-4-[(1H-imidazol-1-yl)methyl]-2-[(8-methoxyquinazolin-4-yl)amino]cyclopentan-1-ol', 'Z3686322845', 'rac-(1R,2R)-4-[(1H-imidazol-1-yl)methyl]-2-[(8-methoxyquinazolin-4-yl)amino]cyclopentan-1-ol', None]	339.169525	0.815059999999999	both	enamdisc	pluskal_enamine_5009_A7_id
RQFYIIOHFWBRRK-UHFFFAOYSA-N	RQFYIIOHFWBRRK	CSCCNc1nc(-c2cnccc2)cs1	CSCCNc1nc(-c2cnccc2)cs1	AKOS033441215	['AKOS033441215', 'Z1578671476', 'N-[2-(methylsulfanyl)ethyl]-4-(pyridin-3-yl)-1,3-thiazol-2-amine', 'AKOS033441215', 'N-[2-(methylsulfanyl)ethyl]-4-(pyridin-3-yl)-1,3-thiazol-2-amine', None]	251.055089	2.2193700000000005	positive	enamdisc	pluskal_enamine_5009_A7_id
WDUJPMZLXPWPIY-UHFFFAOYSA-N	WDUJPMZLXPWPIY	CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1	CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1	AKOS026952070	['AKOS026952070', 'Z840118946', '{[4-(1,3-dioxaindan-5-yl)oxan-4-yl]methyl}(2-phenylpropyl)amine', 'AKOS026952070', '{[4-(1,3-dioxaindan-5-yl)oxan-4-yl]methyl}(2-phenylpropyl)amine', None]	353.199094	2.822560000000001	positive	enamdisc	pluskal_enamine_5009_A7_id
XGBUODZPBKYPKK-UHFFFAOYSA-N	XGBUODZPBKYPKK	O=C(c1c(Cl)c(=O)[nH]s1)N(CCC(F)(F)F)CC1CC1	O=C(c1c(Cl)c(=O)[nH]s1)N(CCC(F)(F)F)CC1CC1	Z2027646258	['Z2027646258', '4-chloro-N-(cyclopropylmethyl)-3-hydroxy-N-(3,3,3-trifluoropropyl)-1,2-thiazole-5-carboxamide', 'Z2027646258', '4-chloro-N-(cyclopropylmethyl)-3-hydroxy-N-(3,3,3-trifluoropropyl)-1,2-thiazole-5-carboxamide', None]	328.026011	3.739580000000002	negative	enamdisc	pluskal_enamine_5009_A7_id
WDUAIKAMWHSVDL-UHFFFAOYSA-N	WDUAIKAMWHSVDL	CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1	CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1	Z2361217950	['Z2361217950', '5-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole', 'Z2361217950', '5-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole', None]	297.122575	1.5958499999999998	both	enamdisc	pluskal_enamine_5009_A7_id
RWKRDOUDDOWZIT-UHFFFAOYSA-N	RWKRDOUDDOWZIT	CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O	CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O	AKOS010666415	['AKOS010666415', 'Z816812008', '6-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]pyridine-3-carboxylic acid', '6-[(1-carbamoyl-1-methylethyl)carbamoyl]pyridine-3-carboxylic acid', 'AKOS010666415', '6-[(1-carbamoyl-1-methylethyl)carbamoyl]pyridine-3-carboxylic acid', None]	251.090606	-0.3359200000000001	negative	enamdisc	pluskal_enamine_5009_A8_id
BUOVRDBFHSSMGW-UHFFFAOYSA-N	BUOVRDBFHSSMGW	C=CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1	C=CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1	AKOS026157825	['AKOS026157825', 'Z1603756191', '4-({4-[(pent-4-en-2-yl)carbamoyl]piperidin-1-yl}sulfonyl)benzoic acid', 'AKOS026157825', '4-({4-[(pent-4-en-2-yl)carbamoyl]piperidin-1-yl}sulfonyl)benzoic acid', None]	380.140593	1.7035799999999997	both	enamdisc	pluskal_enamine_5009_A8_id
OXPHREYTYXEQMS-UHFFFAOYSA-N	OXPHREYTYXEQMS	O=C(NCc1cocc1)c1cnc(-c2cc3c(cc2)OCO3)s1	O=C(NCc1cocc1)c1cnc(-c2cc3c(cc2)OCO3)s1	Z1102260371	['Z1102260371', '2-(1,3-dioxaindan-5-yl)-N-[(furan-3-yl)methyl]-1,3-thiazole-5-carboxamide', 'Z1102260371', '2-(1,3-dioxaindan-5-yl)-N-[(furan-3-yl)methyl]-1,3-thiazole-5-carboxamide', None]	328.051778	1.64754	both	enamdisc	pluskal_enamine_5009_A8_id
KWINRBYJTWYFLL-UHFFFAOYSA-N	KWINRBYJTWYFLL	Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1	Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1	AKOS034415780	['AKOS034415780', 'Z509635116', '1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-phenylcyclohexyl)urea', '3-[(3-methyl-1H-pyrazol-4-yl)methyl]-1-(4-phenylcyclohexyl)urea', 'AKOS034415780', '3-[(3-methyl-1H-pyrazol-4-yl)methyl]-1-(4-phenylcyclohexyl)urea', None]	312.195011	3.0795900000000014	both	enamdisc	pluskal_enamine_5009_A8_id
FBHGOLQZYBHXCD-UHFFFAOYSA-N	FBHGOLQZYBHXCD	Cc1c(Cl)c(C(=O)N2CCn3cnnc3C2)ccc1	Cc1c(Cl)c(C(=O)N2CCn3cnnc3C2)ccc1	Z1514312610	['Z1514312610', '7-(2-chloro-3-methylbenzoyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine', 'Z1514312610', '7-(2-chloro-3-methylbenzoyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine', None]	276.077789	1.73179	positive	enamdisc	pluskal_enamine_5009_A8_id
RBXNBVQAPVJNQE-UHFFFAOYSA-N	RBXNBVQAPVJNQE	CC1CCCCN1C(=O)CN1CCn2c(Cc3ccccc3)nnc2C1	CC1CCCCN1C(=O)CN1CCn2c(Cc3ccccc3)nnc2C1	Z1263464880	['Z1263464880', '2-{3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-1-(2-methylpiperidin-1-yl)ethan-1-one', 'Z1263464880', '2-{3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-1-(2-methylpiperidin-1-yl)ethan-1-one', None]	353.22156	1.92137	positive	enamdisc	pluskal_enamine_5009_A8_id
UZJYLJWLSRPNKQ-UHFFFAOYSA-N	UZJYLJWLSRPNKQ	Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1	Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1	AKOS034104410	['AKOS034104410', 'Z2968334631', '4-[(3-cyclopentyl-1-methyl-1H-pyrazol-4-yl)methyl]-1lambda6-thiomorpholine-1,1-dione', 'AKOS034104410', '4-[(3-cyclopentyl-1-methyl-1H-pyrazol-4-yl)methyl]-1lambda6-thiomorpholine-1,1-dione', None]	297.151098	1.1986799999999995	positive	enamdisc	pluskal_enamine_5009_A8_id
YWGIFBYOCLEFRK-UHFFFAOYSA-N	YWGIFBYOCLEFRK	CC(O)(CCc1ccccc1)C(=O)NC1CCCOc2ccccc21	CC(O)(CCc1ccccc1)C(=O)NC1CCCOc2ccccc21	Z2013389186	['Z2013389186', '2-hydroxy-2-methyl-4-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide', 'Z2013389186', '2-hydroxy-2-methyl-4-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide', None]	339.183444	2.828470000000001	both	enamdisc	pluskal_enamine_5009_A8_id
YRJYEUDBZDCDGF-UHFFFAOYSA-N	YRJYEUDBZDCDGF	O=C(O)CCCNC(=O)c1cc2c(cc1)NC(=O)CC2	O=C(O)CCCNC(=O)c1cc2c(cc1)NC(=O)CC2	AKOS026858019	['AKOS026858019', 'Z928325550', '4-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]butanoic acid', '4-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)formamido]butanoic acid', 'AKOS026858019', '4-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)formamido]butanoic acid', None]	276.111007	0.6758700000000001	both	enamdisc	pluskal_enamine_5009_A9_id
VPRWPPMYZXKMRO-UHFFFAOYSA-N	VPRWPPMYZXKMRO	Cc1noc(C)c1C(C)C(=O)NC(C(=O)O)c1cc(F)c(Cl)cc1	Cc1noc(C)c1C(C)C(=O)NC(C(=O)O)c1cc(F)c(Cl)cc1	AKOS033458822	['AKOS033458822', 'Z1603735964', '2-(4-chloro-3-fluorophenyl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamido]acetic acid', 'AKOS033458822', '2-(4-chloro-3-fluorophenyl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamido]acetic acid', None]	354.078263	2.910700000000001	positive	enamdisc	pluskal_enamine_5009_A9_id
JRYMYSYGLZPRCG-UHFFFAOYSA-N	JRYMYSYGLZPRCG	COc1cccc2c1C(C(=O)NCc1cn(CC3CCC3)nc1)CC2	COc1cccc2c1C(C(=O)NCc1cn(CC3CCC3)nc1)CC2	AKOS034100488	['AKOS034100488', 'Z2963983374', 'N-[[1-(cyclobutylmethyl)pyrazol-4-yl]methyl]-7-methoxy-2,3-dihydro-1H-indene-1-carboxamide', 'N-{[1-(cyclobutylmethyl)-1H-pyrazol-4-yl]methyl}-7-methoxy-2,3-dihydro-1H-indene-1-carboxamide', 'AKOS034100488', 'N-{[1-(cyclobutylmethyl)-1H-pyrazol-4-yl]methyl}-7-methoxy-2,3-dihydro-1H-indene-1-carboxamide', None]	339.194677	2.411460000000001	positive	enamdisc	pluskal_enamine_5009_A9_id
KFESUESIAIVKNJ-UHFFFAOYSA-N	KFESUESIAIVKNJ	Fc1ccc(C2CC2c2nc(-c3ccc(OC4CCOCC4)cc3)no2)cc1	Fc1ccc(C2CC2c2nc(-c3ccc(OC4CCOCC4)cc3)no2)cc1	Z1684905841	['Z1684905841', '5-[2-(4-fluorophenyl)cyclopropyl]-3-[4-(oxan-4-yloxy)phenyl]-1,2,4-oxadiazole', 'Z1684905841', '5-[2-(4-fluorophenyl)cyclopropyl]-3-[4-(oxan-4-yloxy)phenyl]-1,2,4-oxadiazole', None]	380.153621	3.7527500000000025	missing	enamdisc	pluskal_enamine_5009_A9_id
BCCHEGOSYIGQLJ-UHFFFAOYSA-N	BCCHEGOSYIGQLJ	Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1	Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1	N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazin-3-amine	['N-(1-cyclopropylpiperidin-4-yl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazin-3-amine']	312.206245	1.6377999999999997	positive	enamdisc	pluskal_enamine_5009_A9_id
SQJAPOOCXKIJSB-UHFFFAOYSA-N	SQJAPOOCXKIJSB	c1ccc2c(c1)CCC2c1noc(CCC2CCCNC2)n1	c1ccc2c(c1)CCC2c1noc(CCC2CCCNC2)n1	Z1259313529	['Z1259313529', '3-{2-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine', 'Z1259313529', '3-{2-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine', None]	297.184112	2.861060000000001	positive	enamdisc	pluskal_enamine_5009_A9_id
ZPOUEAZLKAFTDX-UHFFFAOYSA-N	ZPOUEAZLKAFTDX	Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1	Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1	(6-methyl-4-oxo-1,4-dihydropyridazin-3-yl)methyl 5-oxopyrrolidine-3-carboxylate	['(6-methyl-4-oxo-1,4-dihydropyridazin-3-yl)methyl 5-oxopyrrolidine-3-carboxylate']	251.090606	0.0480899999999996	positive	enamdisc	pluskal_enamine_5009_A9_id
MMKNMEYBYJYPGH-UHFFFAOYSA-N	MMKNMEYBYJYPGH	Cc1nc(-c2cc(NC(=O)c3ccc(C(=O)O)s3)ccc2)n[nH]1	Cc1nc(-c2cc(NC(=O)c3ccc(C(=O)O)s3)ccc2)n[nH]1	5-{[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl}thiophene-2-carboxylic acid	['5-{[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl}thiophene-2-carboxylic acid']	328.063011	1.86736	both	enamdisc	pluskal_enamine_5009_A9_id
DWVJEQMLQDMBSS-UHFFFAOYSA-N	DWVJEQMLQDMBSS	Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1	Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1	Z642014374	['Z642014374', '6-(4-fluorophenyl)-N-[2-(1H-imidazol-1-yl)ethyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine', 'Z642014374', '6-(4-fluorophenyl)-N-[2-(1H-imidazol-1-yl)ethyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine', None]	328.090644	1.93066	both	enamdisc	pluskal_enamine_5009_A10_id
ZBBAAXNTMVJUDM-UHFFFAOYSA-N	ZBBAAXNTMVJUDM	N#Cc1cnc(N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)cc1	N#Cc1cnc(N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)cc1	Z763215694	['Z763215694', '4-(5-cyanopyridin-2-yl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide', 'Z763215694', '4-(5-cyanopyridin-2-yl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide', None]	354.12628	1.7706399999999998	both	enamdisc	pluskal_enamine_5009_A10_id
YCSZCACVWWRDDQ-UHFFFAOYSA-N	YCSZCACVWWRDDQ	CC(C)(O)C(C)(C)NC(=O)Cc1noc2ccccc12	CC(C)(O)C(C)(C)NC(=O)Cc1noc2ccccc12	Z1578606157	['Z1578606157', '2-(1,2-benzoxazol-3-yl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide', 'Z1578606157', '2-(1,2-benzoxazol-3-yl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide', None]	276.147393	1.5528699999999998	both	enamdisc	pluskal_enamine_5009_A10_id
NNRMMRUZVIRVAD-UHFFFAOYSA-N	NNRMMRUZVIRVAD	COc1nccc(NC(=O)N2CCNC(=O)C2)n1	COc1nccc(NC(=O)N2CCNC(=O)C2)n1	Z2017539380	['Z2017539380', 'N-(2-methoxypyrimidin-4-yl)-3-oxopiperazine-1-carboxamide', 'Z2017539380', 'N-(2-methoxypyrimidin-4-yl)-3-oxopiperazine-1-carboxamide', None]	251.101839	-1.3941199999999991	both	enamdisc	pluskal_enamine_5009_A10_id
LEDJMKZMSWTNLU-UHFFFAOYSA-N	LEDJMKZMSWTNLU	Cc1c(Br)ccc(NC(=O)NCC2CCCO2)n1	Cc1c(Br)ccc(NC(=O)NCC2CCCO2)n1	Z1695720217	['Z1695720217', '1-(5-bromo-6-methylpyridin-2-yl)-3-[(oxolan-2-yl)methyl]urea', 'Z1695720217', '1-(5-bromo-6-methylpyridin-2-yl)-3-[(oxolan-2-yl)methyl]urea', None]	313.042589	2.0177	positive	enamdisc	pluskal_enamine_5009_A10_id
GAQDAHJFGARHOR-UHFFFAOYSA-N	GAQDAHJFGARHOR	O=C(NC1CCCS(=O)(=O)C1)c1cnc(C(=O)O)cc1	O=C(NC1CCCS(=O)(=O)C1)c1cnc(C(=O)O)cc1	AKOS013239592	['AKOS013239592', '5-[(1,1-dioxo-1lambda6-thian-3-yl)carbamoyl]pyridine-2-carboxylic acid', 'AKOS013239592', '5-[(1,1-dioxo-1lambda6-thian-3-yl)carbamoyl]pyridine-2-carboxylic acid', None]	298.062343	-0.0226199999999999	both	enamdisc	pluskal_enamine_5009_A10_id
CXZDOXWKCQEHFS-UHFFFAOYSA-N	CXZDOXWKCQEHFS	CS(=O)(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)CC2)cc1	CS(=O)(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)CC2)cc1	Z1499080598	['Z1499080598', 'N-[(4-methanesulfonylphenyl)methyl]-4-(oxan-4-yl)piperidine-1-carboxamide', 'Z1499080598', 'N-[(4-methanesulfonylphenyl)methyl]-4-(oxan-4-yl)piperidine-1-carboxamide', None]	380.176978	2.27558	both	enamdisc	pluskal_enamine_5009_A10_id
PYXLJANESDPDKS-UHFFFAOYSA-N	PYXLJANESDPDKS	COc1c(OC)cc(NC(=O)N2CCCN(C(C)C)CC2)c(F)c1	COc1c(OC)cc(NC(=O)N2CCCN(C(C)C)CC2)c(F)c1	AKOS033113137	['AKOS033113137', 'Z1150596959', 'N-(2-fluoro-4,5-dimethoxyphenyl)-4-(propan-2-yl)-1,4-diazepane-1-carboxamide', 'AKOS033113137', 'N-(2-fluoro-4,5-dimethoxyphenyl)-4-(propan-2-yl)-1,4-diazepane-1-carboxamide', None]	339.19582	1.4854699999999994	positive	enamdisc	pluskal_enamine_5009_A10_id
LJMATBAUNUNXAM-UHFFFAOYSA-N	LJMATBAUNUNXAM	CCC(NC(=O)N1CCN(c2nnccc2)CC1)c1ccc(C)cc1	CCC(NC(=O)N1CCN(c2nnccc2)CC1)c1ccc(C)cc1	Z1011999078	['Z1011999078', 'N-[1-(4-methylphenyl)propyl]-4-(pyridazin-3-yl)piperazine-1-carboxamide', 'Z1011999078', 'N-[1-(4-methylphenyl)propyl]-4-(pyridazin-3-yl)piperazine-1-carboxamide', None]	339.20591	2.27789	positive	enamdisc	pluskal_enamine_5009_A11_id
WRDYJMHALPJWDZ-UHFFFAOYSA-N	WRDYJMHALPJWDZ	Cc1cc(-c2nc(-c3ccccn3)no2)c(C)cc1	Cc1cc(-c2nc(-c3ccccn3)no2)c(C)cc1	AKOS003365837	['AKOS003365837', 'Z57381359', '2-[5-(2,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]pyridine', 'AKOS003365837', '2-[5-(2,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]pyridine', None]	251.105862	2.545980000000001	positive	enamdisc	pluskal_enamine_5009_A11_id
ZUUYTLMJXQAHIW-UHFFFAOYSA-N	ZUUYTLMJXQAHIW	Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1	Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1	Z1869717129	['Z1869717129', '3-[1-(3-methyl-1,2-thiazol-4-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', 'Z1869717129', '3-[1-(3-methyl-1,2-thiazol-4-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', None]	298.098728	1.438	both	enamdisc	pluskal_enamine_5009_A11_id
DKRQYCXIDUPUGS-UHFFFAOYSA-N	DKRQYCXIDUPUGS	O=C(NC(Cc1ccccn1)C(=O)O)C1CCCCC1	O=C(NC(Cc1ccccn1)C(=O)O)C1CCCCC1	2-(cyclohexylformamido)-3-(pyridin-2-yl)propanoic acid	['2-(cyclohexylformamido)-3-(pyridin-2-yl)propanoic acid']	276.147393	1.7190899999999991	both	enamdisc	pluskal_enamine_5009_A11_id
MDWVHQCPRANTJL-UHFFFAOYSA-N	MDWVHQCPRANTJL	CC(=O)Nc1c(C)ccc(S(=O)(=O)N2CCCC(CC3CCOC3)C2)c1	CC(=O)Nc1c(C)ccc(S(=O)(=O)N2CCCC(CC3CCOC3)C2)c1	Z1583762765	['Z1583762765', 'N-[2-methyl-5-({3-[(oxolan-3-yl)methyl]piperidin-1-yl}sulfonyl)phenyl]acetamide', 'Z1583762765', 'N-[2-methyl-5-({3-[(oxolan-3-yl)methyl]piperidin-1-yl}sulfonyl)phenyl]acetamide', None]	380.176978	2.2373899999999995	both	enamdisc	pluskal_enamine_5009_A11_id
DSTJYNSHOQHRCO-UHFFFAOYSA-N	DSTJYNSHOQHRCO	CCc1cc(NC2CCN(CC(=O)NC)CC2)nc(-c2ccncc2)n1	CCc1cc(NC2CCN(CC(=O)NC)CC2)nc(-c2ccncc2)n1	AKOS033126715	['AKOS033126715', 'Z1168177983', '2-(4-{[6-ethyl-2-(pyridin-4-yl)pyrimidin-4-yl]amino}piperidin-1-yl)-N-methylacetamide', 'AKOS033126715', '2-(4-{[6-ethyl-2-(pyridin-4-yl)pyrimidin-4-yl]amino}piperidin-1-yl)-N-methylacetamide', None]	354.216809	0.9079600000000008	both	enamdisc	pluskal_enamine_5009_A11_id
VLVLVOUPIWYLTL-UHFFFAOYSA-N	VLVLVOUPIWYLTL	O=C(O)c1ccc(CS(=O)(=O)NCCC2CCCO2)cc1	O=C(O)c1ccc(CS(=O)(=O)NCCC2CCCO2)cc1	4-[2-(oxolan-2-yl)ethylsulfamoylmethyl]benzoic acid	['4-[2-(oxolan-2-yl)ethylsulfamoylmethyl]benzoic acid', 'Z734016824', '4-({[2-(oxolan-2-yl)ethyl]sulfamoyl}methyl)benzoic acid', '4-[2-(oxolan-2-yl)ethylsulfamoylmethyl]benzoic acid', '4-({[2-(oxolan-2-yl)ethyl]sulfamoyl}methyl)benzoic acid', None]	313.098394	1.2638799999999997	negative	enamdisc	pluskal_enamine_5009_A11_id
OVDFNPUXVBQZPS-UHFFFAOYSA-N	OVDFNPUXVBQZPS	Cn1ccc2c1c(S(=O)(=O)Nc1cnc(C3CC3)nc1)ccc2	Cn1ccc2c1c(S(=O)(=O)Nc1cnc(C3CC3)nc1)ccc2	N-(2-cyclopropylpyrimidin-5-yl)-1-methyl-1H-indole-7-sulfonamide	['N-(2-cyclopropylpyrimidin-5-yl)-1-methyl-1H-indole-7-sulfonamide']	328.099397	1.67475	both	enamdisc	pluskal_enamine_5009_A11_id
ZLYUYGFUKCZSIG-UHFFFAOYSA-N	ZLYUYGFUKCZSIG	Cc1c(C)oc(C(=O)N(C2CC2)C(C)C(=O)O)c1	Cc1c(C)oc(C(=O)N(C2CC2)C(C)C(=O)O)c1	Z1603368953	['Z1603368953', '2-[Cyclopropyl-(4,5-dimethylfuran-2-carbonyl)amino]propanoic acid', '2-[N-cyclopropyl-1-(4,5-dimethylfuran-2-yl)formamido]propanoic acid', 'Z1603368953', '2-[N-cyclopropyl-1-(4,5-dimethylfuran-2-yl)formamido]propanoic acid', None]	251.115758	1.81001	positive	enamdisc	pluskal_enamine_5009_A12_id
HMGNBXXEQUFQOU-UHFFFAOYSA-N	HMGNBXXEQUFQOU	Cc1cc(NC(=O)N2CCCC(CC(=O)O)C2)ccc1	Cc1cc(NC(=O)N2CCCC(CC(=O)O)C2)ccc1	AKOS011984953	['AKOS011984953', 'Z994978736', '2-[1-[(3-methylphenyl)carbamoyl]piperidin-3-yl]acetic acid', '2-{1-[(3-methylphenyl)carbamoyl]piperidin-3-yl}acetic acid', 'AKOS011984953', '2-{1-[(3-methylphenyl)carbamoyl]piperidin-3-yl}acetic acid', None]	276.147393	2.2783000000000007	both	enamdisc	pluskal_enamine_5009_A12_id
CDFPUEHSAMWBBJ-UHFFFAOYSA-N	CDFPUEHSAMWBBJ	O=C(NCc1c(-c2ccccc2)c2c(ccc(Cl)c2)o1)C1CCOC1	O=C(NCc1c(-c2ccccc2)c2c(ccc(Cl)c2)o1)C1CCOC1	Z2335464666	['Z2335464666', 'N-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methyl]oxolane-3-carboxamide', 'Z2335464666', 'N-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methyl]oxolane-3-carboxamide', None]	355.097521	3.5427500000000025	positive	enamdisc	pluskal_enamine_5009_A12_id
VTBHIMWULLGLAK-UHFFFAOYSA-N	VTBHIMWULLGLAK	Cc1cc(C)c2cc(C(=O)N3CCC(n4ncc(C(=O)O)c4C)CC3)[nH]c2c1	Cc1cc(C)c2cc(C(=O)N3CCC(n4ncc(C(=O)O)c4C)CC3)[nH]c2c1	AKOS027083154	['AKOS027083154', '1-[1-(4,6-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-5-methyl-1H-pyrazole-4-carboxylic acid', 'AKOS027083154', '1-[1-(4,6-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-5-methyl-1H-pyrazole-4-carboxylic acid', None]	380.184841	2.7631900000000007	both	enamdisc	pluskal_enamine_5009_A12_id
ICSVNEQCTQUZRQ-UHFFFAOYSA-N	ICSVNEQCTQUZRQ	COC1CCN(S(=O)(=O)c2ccc(CC(=O)O)cc2)CC1	COC1CCN(S(=O)(=O)c2ccc(CC(=O)O)cc2)CC1	2-(4-((4-Methoxypiperidin-1-yl)sulfonyl)phenyl)acetic acid	['2-(4-((4-Methoxypiperidin-1-yl)sulfonyl)phenyl)acetic acid', 'AKOS009483419', 'A1-48288', 'Z424735554', '2-[4-(4-methoxypiperidin-1-yl)sulfonylphenyl]acetic acid', '2-{4-[(4-methoxypiperidin-1-yl)sulfonyl]phenyl}acetic acid', '2-(4-((4-Methoxypiperidin-1-yl)sulfonyl)phenyl)acetic acid', '2-{4-[(4-methoxypiperidin-1-yl)sulfonyl]phenyl}acetic acid', None]	313.098394	0.9504799999999998	missing	enamdisc	pluskal_enamine_5009_A12_id
IWLTTYPWTYJOQL-MRVPVSSYSA-N	IWLTTYPWTYJOQL	Cc1cc(C(=O)NC(C)c2cnc(C(F)(F)F)cc2)n[nH]1	Cc1cc(C(=O)N[C@H](C)c2cnc(C(F)(F)F)cc2)n[nH]1	Z2804867347	['Z2804867347', '3-methyl-N-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-1H-pyrazole-5-carboxamide', 'Z2804867347', '3-methyl-N-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-1H-pyrazole-5-carboxamide', None]	298.104146	2.40408	both	enamdisc	pluskal_enamine_5009_A12_id
QUSGMVAXKZEPAR-UHFFFAOYSA-N	QUSGMVAXKZEPAR	COC(=O)CC(C)Sc1nn2c(-c3ccccc3)nnc2cc1	COC(=O)CC(C)Sc1nn2c(-c3ccccc3)nnc2cc1	Z1212743805	['Z1212743805', 'methyl 3-({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)butanoate', 'Z1212743805', 'methyl 3-({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)butanoate', None]	328.099397	2.13276	positive	enamdisc	pluskal_enamine_5009_A12_id
IDRMVNWINYLDHT-UHFFFAOYSA-N	IDRMVNWINYLDHT	CC(NCCCC1(C#N)CCOCC1)c1ccc(-n2cncn2)cc1	CC(NCCCC1(C#N)CCOCC1)c1ccc(-n2cncn2)cc1	Z1989729026	['Z1989729026', '4-[3-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)propyl]oxane-4-carbonitrile', 'Z1989729026', '4-[3-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)propyl]oxane-4-carbonitrile', None]	339.20591	2.773760000000001	positive	enamdisc	pluskal_enamine_5009_A12_id
DBGBVPHBTXDZSE-UHFFFAOYSA-N	DBGBVPHBTXDZSE	CCOC1CN(S(=O)(=O)c2nc(C)c(Br)s2)C1	CCOC1CN(S(=O)(=O)c2nc(C)c(Br)s2)C1	Z2218963293	['Z2218963293', '5-bromo-2-[(3-ethoxyazetidin-1-yl)sulfonyl]-4-methyl-1,3-thiazole', 'Z2218963293', '5-bromo-2-[(3-ethoxyazetidin-1-yl)sulfonyl]-4-methyl-1,3-thiazole', None]	339.955096	1.4607000000000003	missing	enamdisc	pluskal_enamine_5009_A13_id
CCIYZVLHZCPMPM-UHFFFAOYSA-N	CCIYZVLHZCPMPM	COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1	COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1	Z1505315799	['Z1505315799', 'N-[1-(furan-2-yl)-2-methoxyethyl]-7-methyl-1H-indole-2-carboxamide', 'Z1505315799', 'N-[1-(furan-2-yl)-2-methoxyethyl]-7-methyl-1H-indole-2-carboxamide', None]	298.131742	2.5942700000000007	both	enamdisc	pluskal_enamine_5009_A13_id
AINANRPIXOBBCM-UHFFFAOYSA-N	AINANRPIXOBBCM	O=C(Nc1cc2nccn2cc1)N1CCC(O)(C(F)(F)F)CC1	O=C(Nc1cc2nccn2cc1)N1CCC(O)(C(F)(F)F)CC1	Z2171370897	['Z2171370897', '4-hydroxy-N-{imidazo[1,2-a]pyridin-7-yl}-4-(trifluoromethyl)piperidine-1-carboxamide', 'Z2171370897', '4-hydroxy-N-{imidazo[1,2-a]pyridin-7-yl}-4-(trifluoromethyl)piperidine-1-carboxamide', None]	328.11471	1.6605800000000002	both	enamdisc	pluskal_enamine_5009_A13_id
QGEOTHJQUMCFTH-UHFFFAOYSA-N	QGEOTHJQUMCFTH	O=C(NCc1ccc(Cn2ccccc2=O)cc1)N1CCN2CCCCC2C1	O=C(NCc1ccc(Cn2ccccc2=O)cc1)N1CCN2CCCCC2C1	Z1132907668	['Z1132907668', 'N-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide', 'N-({4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}methyl)-octahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide', 'Z1132907668', 'N-({4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}methyl)-octahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide', None]	380.221226	3.0667700000000018	positive	enamdisc	pluskal_enamine_5009_A13_id
AYRGBPTXNPEPSO-UHFFFAOYSA-N	AYRGBPTXNPEPSO	O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1	O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1	1-cyclopropyl-4-{4-oxo-3H,4H-pyrido[3,4-d]pyrimidine-6-carbonyl}piperazin-2-one	['1-cyclopropyl-4-{4-oxo-3H,4H-pyrido[3,4-d]pyrimidine-6-carbonyl}piperazin-2-one']	313.117489	0.1816599999999997	both	enamdisc	pluskal_enamine_5009_A13_id
YKMCQAJOEMIMRG-JTQLQIEISA-N	YKMCQAJOEMIMRG	Cc1c(C)c(C(=O)N2CCCC2C(=O)O)c(C)o1	Cc1c(C)c(C(=O)N2CCC[C@H]2C(=O)O)c(C)o1	Z756430988	['Z756430988', '(2S)-1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid', 'Z756430988', '(2S)-1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid', None]	251.115758	1.6752200000000002	missing	enamdisc	pluskal_enamine_5009_A13_id
FJXNNKBMJRCNKI-UHFFFAOYSA-N	FJXNNKBMJRCNKI	COc1c(S(=O)(=O)N(CC2CCOC2)C2CC2)ccc(C(=O)O)c1	COc1c(S(=O)(=O)N(CC2CCOC2)C2CC2)ccc(C(=O)O)c1	Z1791110557	['Z1791110557', '4-{cyclopropyl[(oxolan-3-yl)methyl]sulfamoyl}-3-methoxybenzoic acid', 'Z1791110557', '4-{cyclopropyl[(oxolan-3-yl)methyl]sulfamoyl}-3-methoxybenzoic acid', None]	355.108958	0.95787	both	enamdisc	pluskal_enamine_5009_A13_id
VWESDJIPHSOQIS-UHFFFAOYSA-N	VWESDJIPHSOQIS	CC(=O)NC1CCCN(C(C(=O)O)c2ccccc2)C1	CC(=O)NC1CCCN(C(C(=O)O)c2ccccc2)C1	AKOS033926078	"['AKOS033926078' '2-(3-Acetamidopiperidin-1-yl)-2-phenylacetic acid'
 'Z2482883624']"	276.147393	1.3580899999999996	positive	enamdisc	pluskal_enamine_5009_A13_id
SSIGCMAOWARZNA-UHFFFAOYSA-N	SSIGCMAOWARZNA	CC1(C)Cc2c(ccc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)c2)O1	CC1(C)Cc2c(ccc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)c2)O1	Z1411095204	['Z1411095204', 'N-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide', 'Z1411095204', 'N-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide', None]	381.118084	2.29305	both	enamdisc	pluskal_enamine_5009_A14_id
WTRJQZZTBUMGDM-UHFFFAOYSA-N	WTRJQZZTBUMGDM	Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nccc(Cl)c2)c1	Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nccc(Cl)c2)c1	4-{[(4-chloropyridin-2-yl)methyl]sulfamoyl}-2-methylbenzoic acid	['4-{[(4-chloropyridin-2-yl)methyl]sulfamoyl}-2-methylbenzoic acid']	340.028456	1.94798	both	enamdisc	pluskal_enamine_5009_A14_id
ZDVJFFWNDSAPHP-UHFFFAOYSA-N	ZDVJFFWNDSAPHP	O=S(=O)(c1cc(N2CCCC(F)C2)ncc1)N1CCCC1	O=S(=O)(c1cc(N2CCCC(F)C2)ncc1)N1CCCC1	AKOS031795339	['AKOS031795339', 'Z2093205696', '2-(3-fluoropiperidin-1-yl)-4-(pyrrolidine-1-sulfonyl)pyridine', 'AKOS031795339', '2-(3-fluoropiperidin-1-yl)-4-(pyrrolidine-1-sulfonyl)pyridine', None]	313.126026	1.3157800000000004	positive	enamdisc	pluskal_enamine_5009_A14_id
MRGPTSWWLNSVRI-UHFFFAOYSA-N	MRGPTSWWLNSVRI	CC1CC(C)CC(c2nc(C3(S(C)(=O)=O)CC3)no2)C1	CC1CC(C)CC(c2nc(C3(S(C)(=O)=O)CC3)no2)C1	AKOS033709933	['AKOS033709933', 'Z1979798034', '5-(3,5-Dimethylcyclohexyl)-3-(1-methylsulfonylcyclopropyl)-1,2,4-oxadiazole', '5-(3,5-dimethylcyclohexyl)-3-(1-methanesulfonylcyclopropyl)-1,2,4-oxadiazole', 'AKOS033709933', '5-(3,5-dimethylcyclohexyl)-3-(1-methanesulfonylcyclopropyl)-1,2,4-oxadiazole', None]	298.135114	2.5335800000000006	positive	enamdisc	pluskal_enamine_5009_A14_id
ZPGSUBQPMFLUDV-UHFFFAOYSA-N	ZPGSUBQPMFLUDV	COc1c(S(=O)(=O)N2CCC3(CCO3)CC2)cc(CC(=O)O)cc1	COc1c(S(=O)(=O)N2CCC3(CCO3)CC2)cc(CC(=O)O)cc1	AKOS033729260	['AKOS033729260', 'Z2007216400', '2-(4-methoxy-3-{1-oxa-7-azaspiro[3.5]nonane-7-sulfonyl}phenyl)acetic acid', 'AKOS033729260', '2-(4-methoxy-3-{1-oxa-7-azaspiro[3.5]nonane-7-sulfonyl}phenyl)acetic acid', None]	355.108958	0.6407700000000003	both	enamdisc	pluskal_enamine_5009_A14_id
KZYODUIEDJWARK-UHFFFAOYSA-N	KZYODUIEDJWARK	O=C(O)CC1CCCN1C(=O)CCn1ccnc1	O=C(O)CC1CCCN1C(=O)CCn1ccnc1	AKOS010629173	['AKOS010629173', 'Z808565802', '2-[1-(3-imidazol-1-ylpropanoyl)pyrrolidin-2-yl]acetic acid', '2-{1-[3-(1H-imidazol-1-yl)propanoyl]pyrrolidin-2-yl}acetic acid', 'AKOS010629173', '2-{1-[3-(1H-imidazol-1-yl)propanoyl]pyrrolidin-2-yl}acetic acid', None]	251.126991	0.7388999999999994	positive	enamdisc	pluskal_enamine_5009_A14_id
MQOHEWPTLQSYNF-HNNXBMFYSA-N	MQOHEWPTLQSYNF	COc1cccc(CCCN2C(=O)NC(Cc3cnc[nH]3)C2=O)c1	COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1	Z2086245656	['Z2086245656', '(5S)-5-[(1H-imidazol-4-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]imidazolidine-2,4-dione', 'Z2086245656', '(5S)-5-[(1H-imidazol-4-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]imidazolidine-2,4-dione', None]	328.15354	0.9421699999999996	both	enamdisc	pluskal_enamine_5009_A14_id
AQVKLPQVCXRTKH-UHFFFAOYSA-N	AQVKLPQVCXRTKH	CN(C)c1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1	CN(C)c1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1	AKOS000192597	['AKOS000192597', 'Z316090342', '1-[4-(dimethylamino)benzoyl]piperidine-4-carboxylic acid', 'AKOS000192597', '1-[4-(dimethylamino)benzoyl]piperidine-4-carboxylic acid', None]	276.147393	1.25408	positive	enamdisc	pluskal_enamine_5009_A14_id
YVGCXTQZXOEXCO-UHFFFAOYSA-N	YVGCXTQZXOEXCO	COc1c(CNC(=O)C2CC2(C)C)cc(F)cc1	COc1c(CNC(=O)C2CC2(C)C)cc(F)cc1	AKOS033576383	['AKOS033576383', 'Z1744067120', 'N-[(5-fluoro-2-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide', 'AKOS033576383', 'N-[(5-fluoro-2-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide', None]	251.132157	1.97948	positive	enamdisc	pluskal_enamine_5009_A15_id
DEIKVDDHCUJPTM-UHFFFAOYSA-N	DEIKVDDHCUJPTM	Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1	Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1	N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-2-methyl-6-(propan-2-yl)pyridine-3-carboxamide	['N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-2-methyl-6-(propan-2-yl)pyridine-3-carboxamide']	355.119988	3.265070000000001	positive	enamdisc	pluskal_enamine_5009_A15_id
JLWYNRQNBXLZSK-UHFFFAOYSA-N	JLWYNRQNBXLZSK	COc1c(F)cc2CCC(NC(=O)Cn3c(C)nc4ccccc4c3=O)c2c1	COc1c(F)cc2CCC(NC(=O)Cn3c(C)nc4ccccc4c3=O)c2c1	Z2012595042	['Z2012595042', 'N-(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide', 'Z2012595042', 'N-(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide', None]	381.14887	2.5012500000000006	both	enamdisc	pluskal_enamine_5009_A15_id
QBBROKCSEVDBCH-WDEREUQCSA-N	QBBROKCSEVDBCH	CC1Cc2c([nH]nc2C(=O)N2Cc3ccccc3CO2)C(C)O1	C[C@H]1Cc2c([nH]nc2C(=O)N2Cc3ccccc3CO2)[C@@H](C)O1	rac-3-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-3,4-dihydro-1H-2,3-benzoxazine	['rac-3-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-3,4-dihydro-1H-2,3-benzoxazine']	313.142641	2.24595	positive	enamdisc	pluskal_enamine_5009_A15_id
ZZWNKELHVGAKRF-UHFFFAOYSA-N	ZZWNKELHVGAKRF	O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1	O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1	Z1739095418	['Z1739095418', '2-{N-[(pyridin-2-yl)methyl]-3-chlorobenzenesulfonamido}acetic acid', 'Z1739095418', '2-{N-[(pyridin-2-yl)methyl]-3-chlorobenzenesulfonamido}acetic acid', None]	340.028456	1.84778	both	enamdisc	pluskal_enamine_5009_A15_id
FEDLTRRARWFAHL-UHFFFAOYSA-N	FEDLTRRARWFAHL	CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1	CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1	1-(6-cyclopropylpyridin-2-yl)-3-methyl-3-[(6-oxo-1,6-dihydropyridin-2-yl)methyl]urea	['1-(6-cyclopropylpyridin-2-yl)-3-methyl-3-[(6-oxo-1,6-dihydropyridin-2-yl)methyl]urea']	298.142976	2.7210600000000005	positive	enamdisc	pluskal_enamine_5009_A15_id
CDFGJBNZOLOKJA-UHFFFAOYSA-N	CDFGJBNZOLOKJA	CC(=O)N1CCCN(C(=O)Nc2c(C)cncc2)CC1	CC(=O)N1CCCN(C(=O)Nc2c(C)cncc2)CC1	Z1560527383	['Z1560527383', '4-acetyl-N-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide', 'Z1560527383', '4-acetyl-N-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide', None]	276.158626	1.0407999999999995	both	enamdisc	pluskal_enamine_5009_A15_id
JKLQDAIZVVTSIH-UHFFFAOYSA-N	JKLQDAIZVVTSIH	Cc1nc(C(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)n2C)ncc1	Cc1nc(C(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)n2C)ncc1	Z3686716052	['Z3686716052', '3-[3-cyclopropyl-1-(4-methylpyrimidine-2-carbonyl)pyrrolidin-2-yl]-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one', 'Z3686716052', '3-[3-cyclopropyl-1-(4-methylpyrimidine-2-carbonyl)pyrrolidin-2-yl]-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	328.164774	1.55598	positive	enamdisc	pluskal_enamine_5009_A15_id
RDEPYKZVPFXGDD-UHFFFAOYSA-N	RDEPYKZVPFXGDD	CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc3nccnc3cc1)C2=O	CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc3nccnc3cc1)C2=O	AKOS033396151	['AKOS033396151', 'Z1521792200', '2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-(quinoxalin-6-yl)acetamide', 'AKOS033396151', '2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-(quinoxalin-6-yl)acetamide', None]	381.18009	1.5059699999999994	both	enamdisc	pluskal_enamine_5009_A16_id
IUJJBAAHICRIMM-UHFFFAOYSA-N	IUJJBAAHICRIMM	CC(C)n1ccc(C(=O)NCC2CCCCO2)n1	CC(C)n1ccc(C(=O)NCC2CCCCO2)n1	Z1190460481	['Z1190460481', 'N-[(oxan-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide', 'Z1190460481', 'N-[(oxan-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide', None]	251.163377	1.70819	positive	enamdisc	pluskal_enamine_5009_A16_id
ZAXLRNMRWHSVEE-UHFFFAOYSA-N	ZAXLRNMRWHSVEE	CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1	CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1	methyl 5-methyl-4-{[3-(pentan-2-yl)-1H-pyrazol-5-yl]sulfamoyl}furan-2-carboxylate	['methyl 5-methyl-4-{[3-(pentan-2-yl)-1H-pyrazol-5-yl]sulfamoyl}furan-2-carboxylate']	355.120192	2.14937	both	enamdisc	pluskal_enamine_5009_A16_id
QOLICACLNISSED-UHFFFAOYSA-N	QOLICACLNISSED	CC(C)c1c(S(=O)(=O)N2CCNC(=O)CC2)cc(C(=O)O)cc1	CC(C)c1c(S(=O)(=O)N2CCNC(=O)CC2)cc(C(=O)O)cc1	Z740522358	['Z740522358', '3-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-4-(propan-2-yl)benzoic acid', 'Z740522358', '3-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-4-(propan-2-yl)benzoic acid', None]	340.109293	0.8013700000000001	both	enamdisc	pluskal_enamine_5009_A16_id
KSOVPUSLOBXZEH-UHFFFAOYSA-N	KSOVPUSLOBXZEH	CC(C)n1ncnc1N1C(=O)CN(CCc2ccccc2)C1=O	CC(C)n1ncnc1N1C(=O)CN(CCc2ccccc2)C1=O	1-(2-phenylethyl)-3-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]imidazolidine-2,4-dione	['1-(2-phenylethyl)-3-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]imidazolidine-2,4-dione']	313.153875	1.4349799999999997	positive	enamdisc	pluskal_enamine_5009_A16_id
GFLSSBGIEJDVQC-UHFFFAOYSA-N	GFLSSBGIEJDVQC	O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2	O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2	AKOS033545694	['AKOS033545694', 'Z1690505429', 'N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-5-oxaspiro[2.4]heptane-2-carboxamide', 'N-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}-5-oxaspiro[2.4]heptane-1-carboxamide', 'AKOS033545694', 'N-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}-5-oxaspiro[2.4]heptane-1-carboxamide', None]	298.142976	1.25618	both	enamdisc	pluskal_enamine_5009_A16_id
UWLHTCAHKDCABQ-UHFFFAOYSA-N	UWLHTCAHKDCABQ	CCC1CC(Cc2nc(-c3cncn3C)no2)CCO1	CCC1CC(Cc2nc(-c3cncn3C)no2)CCO1	AKOS031523848	['AKOS031523848', 'Z1891005292', '5-[(2-ethyloxan-4-yl)methyl]-3-(1-methyl-1H-imidazol-5-yl)-1,2,4-oxadiazole', 'AKOS031523848', '5-[(2-ethyloxan-4-yl)methyl]-3-(1-methyl-1H-imidazol-5-yl)-1,2,4-oxadiazole', None]	276.158626	1.78307	positive	enamdisc	pluskal_enamine_5009_A16_id
FTHXUZLPQIHGPZ-UHFFFAOYSA-N	FTHXUZLPQIHGPZ	CN1CC(CCNC(=O)Nc2cn(-c3ccncc3)nc2)CC1=O	CN1CC(CCNC(=O)Nc2cn(-c3ccncc3)nc2)CC1=O	3-[2-(1-methyl-5-oxopyrrolidin-3-yl)ethyl]-1-[1-(pyridin-4-yl)-1H-pyrazol-4-yl]urea	['3-[2-(1-methyl-5-oxopyrrolidin-3-yl)ethyl]-1-[1-(pyridin-4-yl)-1H-pyrazol-4-yl]urea']	328.164774	0.6865799999999991	both	enamdisc	pluskal_enamine_5009_A16_id
MLLIKIHBNHEFCB-CHWSQXEVSA-N	MLLIKIHBNHEFCB	O=C(NC1CSC(C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1	O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1	rac-(2R,4R)-4-[1-(pyrrolidine-1-carbonyl)piperidine-4-amido]thiolane-2-carboxylic acid	['rac-(2R,4R)-4-[1-(pyrrolidine-1-carbonyl)piperidine-4-amido]thiolane-2-carboxylic acid']	355.156577	0.9891	both	enamdisc	pluskal_enamine_5009_A17_id
LDQLTVLFUYRIGS-UHFFFAOYSA-N	LDQLTVLFUYRIGS	CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C	CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C	4-chloro-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]-1H-pyrrole-2-carboxamide	['4-chloro-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]-1H-pyrrole-2-carboxamide']	298.156039	1.3691899999999997	both	enamdisc	pluskal_enamine_5009_A17_id
UZPKCYJBZNCFTI-UHFFFAOYSA-N	UZPKCYJBZNCFTI	Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1	Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1	Z2294616473	['Z2294616473', '3-(3-fluoro-3-methylcyclobutyl)-1-[3-methyl-4-(pyridin-4-yl)phenyl]urea', 'Z2294616473', '3-(3-fluoro-3-methylcyclobutyl)-1-[3-methyl-4-(pyridin-4-yl)phenyl]urea', None]	313.15904	3.2537800000000017	both	enamdisc	pluskal_enamine_5009_A17_id
XFKVESCJNPZKNK-UHFFFAOYSA-N	XFKVESCJNPZKNK	Cc1cc(F)cc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)C2)c1	Cc1cc(F)cc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)C2)c1	Z2097765681	['Z2097765681', '1-(3-fluoro-5-methylbenzenesulfonyl)-3-(pyrrolidine-1-carbonyl)pyrrolidine', 'Z2097765681', '1-(3-fluoro-5-methylbenzenesulfonyl)-3-(pyrrolidine-1-carbonyl)pyrrolidine', None]	340.125692	1.6044	positive	enamdisc	pluskal_enamine_5009_A17_id
CQEZHMISEKWFOE-UHFFFAOYSA-N	CQEZHMISEKWFOE	CC#CCCCC(=O)Nc1c(C(C)C)[nH]nc1C(N)=O	CC#CCCCC(=O)Nc1c(C(C)C)[nH]nc1C(N)=O	Z2299294547	['Z2299294547', '4-(hept-5-ynamido)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', 'Z2299294547', '4-(hept-5-ynamido)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', None]	276.158626	1.2740699999999998	both	enamdisc	pluskal_enamine_5009_A17_id
PTEQIHXELWBNHV-OAHLLOKOSA-N	PTEQIHXELWBNHV	Cc1c(C)c(N2CCC(N)C2)nc(C(=O)N2CCn3nc(C4CC4)cc3C2)n1	Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CCn3nc(C4CC4)cc3C2)n1	(3R)-1-(2-{2-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-amine	['(3R)-1-(2-{2-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-amine']	381.227708	0.7065800000000009	positive	enamdisc	pluskal_enamine_5009_A17_id
IAEZHZUFDLRKET-UHFFFAOYSA-N	IAEZHZUFDLRKET	COC(=O)C1CCn2c(nnc2CC(C)(C)C)C1	COC(=O)C1CCn2c(nnc2CC(C)(C)C)C1	AKOS034023537	['AKOS034023537', 'Z2733970177', 'Methyl 3-(2,2-dimethylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', 'methyl 3-(2,2-dimethylpropyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', 'AKOS034023537', 'methyl 3-(2,2-dimethylpropyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', None]	251.163377	1.4926799999999991	positive	enamdisc	pluskal_enamine_5009_A17_id
HFDOYJDTXICRLK-UHFFFAOYSA-N	HFDOYJDTXICRLK	CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1	CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1	Z2177181258	['Z2177181258', '3-{1-[(1-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-6-fluoro-1,2-benzoxazole', 'Z2177181258', '3-{1-[(1-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-6-fluoro-1,2-benzoxazole', None]	328.16994	3.0250600000000016	positive	enamdisc	pluskal_enamine_5009_A17_id
VNAPUYDEHTZYFX-UHFFFAOYSA-N	VNAPUYDEHTZYFX	CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1	CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1	AKOS033110815	['AKOS033110815', 'Z1148029615', '1-[4-(propan-2-yloxy)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one', 'AKOS033110815', '1-[4-(propan-2-yloxy)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one', None]	276.183778	2.37549	positive	enamdisc	pluskal_enamine_5009_A18_id
YRAUEVAMBABBQD-UHFFFAOYSA-N	YRAUEVAMBABBQD	CC(=O)Nc1cccc(C(C)NCc2cnc3CCCn23)c1	CC(=O)Nc1cccc(C(C)NCc2cnc3CCCn23)c1	Z2589534793	['Z2589534793', 'N-(3-{1-[({5H,6H,7H-pyrrolo[1,2-a]imidazol-3-yl}methyl)amino]ethyl}phenyl)acetamide', 'Z2589534793', 'N-(3-{1-[({5H,6H,7H-pyrrolo[1,2-a]imidazol-3-yl}methyl)amino]ethyl}phenyl)acetamide', None]	298.179361	2.09376	both	enamdisc	pluskal_enamine_5009_A18_id
MMAYSSACQPAHGE-UHFFFAOYSA-N	MMAYSSACQPAHGE	CN1CCN(S(=O)(=O)c2ccccc2OC(F)F)C(c2ccccc2)C1	CN1CCN(S(=O)(=O)c2ccccc2OC(F)F)C(c2ccccc2)C1	Z1003175146	['Z1003175146', '1-[2-(difluoromethoxy)benzenesulfonyl]-4-methyl-2-phenylpiperazine', 'Z1003175146', '1-[2-(difluoromethoxy)benzenesulfonyl]-4-methyl-2-phenylpiperazine', None]	382.11627	2.3402700000000003	positive	enamdisc	pluskal_enamine_5009_A18_id
NZRYBCHQUQQTTL-UHFFFAOYSA-N	NZRYBCHQUQQTTL	CCOc1nc(C(=O)N2CCCC3(C=Cc4ccccc4O3)C2)co1	CCOc1nc(C(=O)N2CCCC3(C=Cc4ccccc4O3)C2)co1	AKOS034100732	"['AKOS034100732', 'Z2964221930', ""(2-Ethoxy-1,3-oxazol-4-yl)-spiro[chromene-2,3'-piperidine]-1'-ylmethanone"", ""1'-(2-ethoxy-1,3-oxazole-4-carbonyl)spiro[chromene-2,3'-piperidine]"", 'AKOS034100732', ""1'-(2-ethoxy-1,3-oxazole-4-carbonyl)spiro[chromene-2,3'-piperidine]"", None]"	340.142307	2.11966	positive	enamdisc	pluskal_enamine_5009_A18_id
SFGYEKGEFJTOBX-UHFFFAOYSA-N	SFGYEKGEFJTOBX	CNC(=O)c1cc(NC(=O)C2CC2)c(Cl)cc1	CNC(=O)c1cc(NC(=O)C2CC2)c(Cl)cc1	4-chloro-3-(cyclopropanecarbonylamino)-N-methylbenzamide	['4-chloro-3-(cyclopropanecarbonylamino)-N-methylbenzamide', 'Z509636042', '4-chloro-3-cyclopropaneamido-N-methylbenzamide', '4-chloro-3-(cyclopropanecarbonylamino)-N-methylbenzamide', '4-chloro-3-cyclopropaneamido-N-methylbenzamide', None]	252.066555	1.6127799999999997	both	enamdisc	pluskal_enamine_5009_A18_id
OTFMUROPFNTCBW-UHFFFAOYSA-N	OTFMUROPFNTCBW	CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1	CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1	N-(2-ethylpyrimidin-5-yl)-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide	['N-(2-ethylpyrimidin-5-yl)-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide']	328.16994	2.7845700000000013	both	enamdisc	pluskal_enamine_5009_A18_id
KLJSSHGXACIFRE-SJORKVTESA-N	KLJSSHGXACIFRE	CCC(CC)n1ccc(C(=O)NC2c3ccccc3CC2O)n1	CCC(CC)n1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1	AKOS034797204	['AKOS034797204', 'Z1532649975', 'N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-pentan-3-ylpyrazole-3-carboxamide', 'N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(pentan-3-yl)-1H-pyrazole-3-carboxamide', 'AKOS034797204', 'N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(pentan-3-yl)-1H-pyrazole-3-carboxamide', None]	313.179027	2.468170000000001	positive	enamdisc	pluskal_enamine_5009_A18_id
QNFYOQGEEKEINU-UHFFFAOYSA-N	QNFYOQGEEKEINU	Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1	Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1	AKOS033464932	['AKOS033464932', 'Z1612150953', '3-[6-(2,3-dimethylphenoxy)pyridin-3-yl]-1-(4-methyloxan-4-yl)urea', 'AKOS033464932', '3-[6-(2,3-dimethylphenoxy)pyridin-3-yl]-1-(4-methyloxan-4-yl)urea', None]	355.189592	2.766490000000001	both	enamdisc	pluskal_enamine_5009_A18_id
ODECJEHOUACBOT-UHFFFAOYSA-N	ODECJEHOUACBOT	Cn1nccc1CNC(=O)N1CCC(Cc2ccccc2)C1	Cn1nccc1CNC(=O)N1CCC(Cc2ccccc2)C1	AKOS033234555	['AKOS033234555', 'Z1282501582', '3-benzyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide', 'AKOS033234555', '3-benzyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide', None]	298.179361	2.08488	positive	enamdisc	pluskal_enamine_5009_A19_id
UGVBOYWLHULWLC-SFYZADRCSA-N	UGVBOYWLHULWLC	Cc1nc(NC(=O)C2CCCC(C(=O)O)C2)n[nH]1	Cc1nc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)n[nH]1	Z2849014241	['Z2849014241', 'rac-(1R,3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid', 'Z2849014241', 'rac-(1R,3S)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid', None]	252.12224	0.5072999999999996	both	enamdisc	pluskal_enamine_5009_A19_id
FZFPKJLFYULAQM-UHFFFAOYSA-N	FZFPKJLFYULAQM	COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1	COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1	Z1210284072	['Z1210284072', 'N-{[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl}acetamide', 'Z1210284072', 'N-{[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl}acetamide', None]	276.183778	1.6970799999999997	positive	enamdisc	pluskal_enamine_5009_A19_id
KEUSGRACDPAJCL-UHFFFAOYSA-N	KEUSGRACDPAJCL	Cc1cc2c(cc1)[nH]cc2CCC(=O)N1CCN2C(=O)NC(=O)C2C1	Cc1cc2c(cc1)[nH]cc2CCC(=O)N1CCN2C(=O)NC(=O)C2C1	AKOS031102395	['AKOS031102395', 'Z1548456353', '7-[3-(5-methyl-1H-indol-3-yl)propanoyl]-octahydroimidazo[1,5-a]pyrazine-1,3-dione', 'AKOS031102395', '7-[3-(5-methyl-1H-indol-3-yl)propanoyl]-octahydroimidazo[1,5-a]pyrazine-1,3-dione', None]	340.15354	0.63368	both	enamdisc	pluskal_enamine_5009_A19_id
IVSZKXJLNFYJKB-UHFFFAOYSA-N	IVSZKXJLNFYJKB	c1ccc(-c2n[nH]c(CN3CCOC4(CCCOC4)C3)c2)cc1	c1ccc(-c2n[nH]c(CN3CCOC4(CCCOC4)C3)c2)cc1	Z3515494873	['Z3515494873', '4-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane', 'Z3515494873', '4-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane', None]	313.179027	2.02337	positive	enamdisc	pluskal_enamine_5009_A19_id
ILDPZDAPXYOEHL-UHFFFAOYSA-N	ILDPZDAPXYOEHL	COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O	COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O	AKOS033730292	['AKOS033730292', 'Z2010233030', '4-{[3-(2-methoxyethyl)-4-oxoimidazolidin-1-yl]sulfonyl}-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid', 'AKOS033730292', '4-{[3-(2-methoxyethyl)-4-oxoimidazolidin-1-yl]sulfonyl}-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid', None]	382.119857	0.4282600000000012	both	enamdisc	pluskal_enamine_5009_A19_id
MFBMCHCACXOQMC-UHFFFAOYSA-N	MFBMCHCACXOQMC	O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1	O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1	AKOS034094531	['AKOS034094531', '2-{[1-(4-benzyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]oxy}ethan-1-ol', 'AKOS034094531', '2-{[1-(4-benzyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]oxy}ethan-1-ol', None]	328.178693	2.05487	both	enamdisc	pluskal_enamine_5009_A19_id
GPHKSBGZIUHDNX-UHFFFAOYSA-N	GPHKSBGZIUHDNX	O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1	O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1	AKOS033021050	['AKOS033021050', 'Z1070686212', '4-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbonyl}morpholine', 'AKOS033021050', '4-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbonyl}morpholine', None]	355.189592	2.12017	positive	enamdisc	pluskal_enamine_5009_A19_id
KOTXWUHAVNWERA-UHFFFAOYSA-N	KOTXWUHAVNWERA	Cc1c(CC(=O)Nc2ncc(C3CCNCC3)s2)nc(-c2ccccc2)o1	Cc1c(CC(=O)Nc2ncc(C3CCNCC3)s2)nc(-c2ccccc2)o1	2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[5-(piperidin-4-yl)-1,3-thiazol-2-yl]acetamide	['2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[5-(piperidin-4-yl)-1,3-thiazol-2-yl]acetamide']	382.146347	2.8299600000000016	positive	enamdisc	pluskal_enamine_5009_A20_id
TYOWBQCRNOPHBF-UHFFFAOYSA-N	TYOWBQCRNOPHBF	CC(C)C1C(=O)NCCN1C(=O)Cn1cnnn1	CC(C)C1C(=O)NCCN1C(=O)Cn1cnnn1	3-(propan-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one	['3-(propan-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one']	252.133474	-1.3438999999999983	negative	enamdisc	pluskal_enamine_5009_A20_id
SHLSSEAMDORUJI-UHFFFAOYSA-N	SHLSSEAMDORUJI	CC(=O)N(C)C1CCN(C(=O)CCc2cc3ccccc3o2)CC1	CC(=O)N(C)C1CCN(C(=O)CCc2cc3ccccc3o2)CC1	Z956306190	['Z956306190', 'N-{1-[3-(1-benzofuran-2-yl)propanoyl]piperidin-4-yl}-N-methylacetamide', 'Z956306190', 'N-{1-[3-(1-benzofuran-2-yl)propanoyl]piperidin-4-yl}-N-methylacetamide', None]	328.178693	2.3515700000000006	positive	enamdisc	pluskal_enamine_5009_A20_id
PXNWXZBCJZRBIK-UHFFFAOYSA-N	PXNWXZBCJZRBIK	COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21	COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21	Z2178001480	['Z2178001480', '4-(dimethylamino)-N-{[1-(methoxymethyl)-3,4-dihydro-1H-2-benzopyran-1-yl]methyl}pyridine-3-carboxamide', 'Z2178001480', '4-(dimethylamino)-N-{[1-(methoxymethyl)-3,4-dihydro-1H-2-benzopyran-1-yl]methyl}pyridine-3-carboxamide', None]	355.189592	1.4472600000000009	positive	enamdisc	pluskal_enamine_5009_A20_id
PDBBIZCVFPXQIS-UHFFFAOYSA-N	PDBBIZCVFPXQIS	O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1	O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1	SCHEMBL24667209	['SCHEMBL24667209', 'AKOS005816028', '5-morpholin-4-ylsulfonylthiophene-2-carboxylic acid', 'Z730767224', '5-(morpholine-4-sulfonyl)thiophene-2-carboxylic acid', 'SCHEMBL24667209', '5-(morpholine-4-sulfonyl)thiophene-2-carboxylic acid', None]	277.007864	0.3044799999999998	negative	enamdisc	pluskal_enamine_5009_A20_id
AGXXOSOVMXXJAW-UHFFFAOYSA-N	AGXXOSOVMXXJAW	Cc1nn(Cc2ccc(C(=O)N3CCC(CO)C3)cc2)c(C)c1	Cc1nn(Cc2ccc(C(=O)N3CCC(CO)C3)cc2)c(C)c1	Z1529870101	['Z1529870101', '(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-3-yl)methanol', 'Z1529870101', '(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-3-yl)methanol', None]	313.179027	1.7837999999999998	positive	enamdisc	pluskal_enamine_5009_A20_id
UJPODAHASCITSG-UHFFFAOYSA-N	UJPODAHASCITSG	Cc1c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc(F)cc1	Cc1c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc(F)cc1	AKOS034613827	"['AKOS034613827' 'Z825882088'
 'N-(5-fluoro-2-methylphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide']"	340.158706	2.8162900000000004	both	enamdisc	pluskal_enamine_5009_A20_id
MVNRIZVFUFBUDH-UHFFFAOYSA-N	MVNRIZVFUFBUDH	Cc1cc(NC(CN2CCOCC2)c2ccccc2)ncn1	Cc1cc(NC(CN2CCOCC2)c2ccccc2)ncn1	Z1172321492	['Z1172321492', '6-methyl-N-[2-(morpholin-4-yl)-1-phenylethyl]pyrimidin-4-amine', 'Z1172321492', '6-methyl-N-[2-(morpholin-4-yl)-1-phenylethyl]pyrimidin-4-amine', None]	298.179361	1.78039	positive	enamdisc	pluskal_enamine_5009_A20_id
IUXDKNFHHHCLSZ-SYFTWWQRSA-N	IUXDKNFHHHCLSZ	O=C(NC1CC(Cn2cccn2)CC1O)c1cn2CCCCc2c1	O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1	Z3687017127	['Z3687017127', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-5,6,7,8-tetrahydroindolizine-2-carboxamide', 'Z3687017127', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-5,6,7,8-tetrahydroindolizine-2-carboxamide', None]	328.189926	1.480979999999999	positive	enamdisc	pluskal_enamine_5009_A21_id
VBPBHSLBWGPWIO-RMNMTYGKSA-N	VBPBHSLBWGPWIO	COCCn1ccc2c(C(=O)NC3CC(Cn4cccn4)CC3O)cccc21	COCCn1ccc2c(C(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)cccc21	Z3687013530	['Z3687013530', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-1-(2-methoxyethyl)-1H-indole-4-carboxamide', 'Z3687013530', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-1-(2-methoxyethyl)-1H-indole-4-carboxamide', None]	382.200491	1.570569999999999	both	enamdisc	pluskal_enamine_5009_A21_id
KYPNJURUHUJGON-GNHXQJIDSA-N	KYPNJURUHUJGON	Cc1c(C(=O)NC2CC(Cn3cccn3)CC2O)c(C)nc(C2CC2)n1	Cc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)c(C)nc(C2CC2)n1	Z3687013943	['Z3687013943', 'rac-2-cyclopropyl-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-4,6-dimethylpyrimidine-5-carboxamide', 'Z3687013943', 'rac-2-cyclopropyl-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-4,6-dimethylpyrimidine-5-carboxamide', None]	355.200825	1.5179999999999998	both	enamdisc	pluskal_enamine_5009_A21_id
AWYPYRMUTLSTFJ-UHFFFAOYSA-N	AWYPYRMUTLSTFJ	CC1OC(C)C(C(=O)N2CCCN(CC(=O)O)CC2)C1C	CC1OC(C)C(C(=O)N2CCCN(CC(=O)O)CC2)C1C	AKOS014490994	"['AKOS014490994' 'Z1258819975'
 '2-[4-(2,4,5-trimethyloxolane-3-carbonyl)-1,4-diazepan-1-yl]acetic acid']"	298.189257	0.6648000000000005	both	enamdisc	pluskal_enamine_5009_A21_id
KRUHITGIMQQLSZ-UHFFFAOYSA-N	KRUHITGIMQQLSZ	OCC1CN(Cc2cnc(C3CC3)o2)CCC1O	OCC1CN(Cc2cnc(C3CC3)o2)CCC1O	Z2716853355	['Z2716853355', '1-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol', 'Z2716853355', '1-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol', None]	252.147392	0.6176799999999996	positive	enamdisc	pluskal_enamine_5009_A21_id
RMQCFPRKBDILHG-UHFFFAOYSA-N	RMQCFPRKBDILHG	CCOC1CC1C(=O)Nc1ccc(CCC(=O)O)cc1	CCOC1CC1C(=O)Nc1ccc(CCC(=O)O)cc1	AKOS025553209	['AKOS025553209', 'Z1445516805', '3-[4-(2-ethoxycyclopropaneamido)phenyl]propanoic acid', 'AKOS025553209', '3-[4-(2-ethoxycyclopropaneamido)phenyl]propanoic acid', None]	277.131408	1.63198	both	enamdisc	pluskal_enamine_5009_A21_id
ZMGPRHGPWNMRKW-UHFFFAOYSA-N	ZMGPRHGPWNMRKW	CCN(CCNC(=O)c1ccn[nH]1)C(=O)c1c2[nH]ncc2cc(C)c1	CCN(CCNC(=O)c1ccn[nH]1)C(=O)c1c2[nH]ncc2cc(C)c1	Z4656744136	['Z4656744136', 'N-ethyl-5-methyl-N-{2-[(1H-pyrazol-3-yl)formamido]ethyl}-1H-indazole-7-carboxamide', 'Z4656744136', 'N-ethyl-5-methyl-N-{2-[(1H-pyrazol-3-yl)formamido]ethyl}-1H-indazole-7-carboxamide', None]	340.164774	0.8939699999999996	both	enamdisc	pluskal_enamine_5009_A21_id
QGZQMPREWBVNCS-UHFFFAOYSA-N	QGZQMPREWBVNCS	Cc1n[nH]c(C)c1CC(=O)NC1CC(C)(C)Oc2ccccc21	Cc1n[nH]c(C)c1CC(=O)NC1CC(C)(C)Oc2ccccc21	2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide	['2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide']	313.179027	2.3063900000000004	positive	enamdisc	pluskal_enamine_5009_A21_id
CJQKJLUNJMSINB-UHFFFAOYSA-N	CJQKJLUNJMSINB	Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12	Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12	AKOS033480439	['AKOS033480439', 'Z1626156743', '3-{3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl}-1-{3-[(2-oxopiperidin-1-yl)methyl]phenyl}urea', 'AKOS033480439', '3-{3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl}-1-{3-[(2-oxopiperidin-1-yl)methyl]phenyl}urea', None]	382.211724	1.690779999999999	both	enamdisc	pluskal_enamine_5009_A22_id
HRBPZPACVLQMQX-UHFFFAOYSA-N	HRBPZPACVLQMQX	Cc1c(C(=O)O)cccc1S(=O)(=O)N1CCOC(C)C1	Cc1c(C(=O)O)cccc1S(=O)(=O)N1CCOC(C)C1	AKOS013053174	['AKOS013053174', '2-methyl-3-(2-methylmorpholin-4-yl)sulfonylbenzoic acid', 'Z1154378746', '2-methyl-3-[(2-methylmorpholin-4-yl)sulfonyl]benzoic acid', 'AKOS013053174', '2-methyl-3-[(2-methylmorpholin-4-yl)sulfonyl]benzoic acid', None]	299.082744	0.8851900000000001	negative	enamdisc	pluskal_enamine_5009_A22_id
SSJPPUWBZAUFKU-UHFFFAOYSA-N	SSJPPUWBZAUFKU	CN1CCN(c2nc3ccccc3nc2N2CCOCC2)CC1	CN1CCN(c2nc3ccccc3nc2N2CCOCC2)CC1	2-(4-methylpiperazin-1-yl)-3-(morpholin-4-yl)quinoxaline	['2-(4-methylpiperazin-1-yl)-3-(morpholin-4-yl)quinoxaline']	313.19026	0.0285600000000012	positive	enamdisc	pluskal_enamine_5009_A22_id
ADMHNFPUCOWXKY-UHFFFAOYSA-N	ADMHNFPUCOWXKY	O=S(=O)(N1CCCC1)N1CCc2cccnc21	O=S(=O)(N1CCCC1)N1CCc2cccnc21	1-{1H,2H,3H-pyrrolo[2,3-b]pyridine-1-sulfonyl}pyrrolidine	['1-{1H,2H,3H-pyrrolo[2,3-b]pyridine-1-sulfonyl}pyrrolidine']	253.088498	0.34938	positive	enamdisc	pluskal_enamine_5009_A22_id
DJZSGDWTFQASFN-MJGOQNOKSA-N	DJZSGDWTFQASFN	CC(C)Oc1ccccc1CNC(=O)NC1c2ccccc2CC1O	CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O	Z1032640346	['Z1032640346', '3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-{[2-(propan-2-yloxy)phenyl]methyl}urea', 'Z1032640346', '3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-{[2-(propan-2-yloxy)phenyl]methyl}urea', None]	340.178693	2.3047600000000004	both	enamdisc	pluskal_enamine_5009_A22_id
VYLOIQZSDWAZNP-UHFFFAOYSA-N	VYLOIQZSDWAZNP	Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1	Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1	Z1682573020	['Z1682573020', 'N,N-dimethyl-4-{3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine-1-carboxamide', 'Z1682573020', 'N,N-dimethyl-4-{3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine-1-carboxamide', None]	328.189926	2.6109800000000005	positive	enamdisc	pluskal_enamine_5009_A22_id
YRGSODBISCZHNN-UHFFFAOYSA-N	YRGSODBISCZHNN	CCC(CNC(=O)c1nc2c(cc1)CCNC2)C(=O)O	CCC(CNC(=O)c1nc2c(cc1)CCNC2)C(=O)O	2-{[(5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)formamido]methyl}butanoic acid	['2-{[(5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)formamido]methyl}butanoic acid']	277.142641	0.4037700000000002	positive	enamdisc	pluskal_enamine_5009_A22_id
GKBKDNSDQRNWCO-UHFFFAOYSA-N	GKBKDNSDQRNWCO	Cn1nc(Cn2c(Cc3ccc(F)cc3)noc2=O)cc1C(F)(F)F	Cn1nc(Cn2c(Cc3ccc(F)cc3)noc2=O)cc1C(F)(F)F	Z4108736741	['Z4108736741', '3-[(4-fluorophenyl)methyl]-4-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]methyl}-4,5-dihydro-1,2,4-oxadiazol-5-one', 'Z4108736741', '3-[(4-fluorophenyl)methyl]-4-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]methyl}-4,5-dihydro-1,2,4-oxadiazol-5-one', None]	356.089639	3.0478500000000013	missing	enamdisc	pluskal_enamine_5009_A22_id
DIGTXFPIFXAAAO-UHFFFAOYSA-N	DIGTXFPIFXAAAO	CC(C(=O)NCc1c(Cl)cc(Cl)cc1)N1C(=O)NC2(CCCC2)C1=O	CC(C(=O)NCc1c(Cl)cc(Cl)cc1)N1C(=O)NC2(CCCC2)C1=O	N-[(2,4-dichlorophenyl)methyl]-2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanamide	['N-[(2,4-dichlorophenyl)methyl]-2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanamide']	383.080347	2.807990000000001	both	enamdisc	pluskal_enamine_5009_B3_id
SBJLTQSXXTWUFB-UHFFFAOYSA-N	SBJLTQSXXTWUFB	Cc1c(C(=O)NC2(CO)CCCCCCC2)ccnn1	Cc1c(C(=O)NC2(CO)CCCCCCC2)ccnn1	CHEMBL5025254	['CHEMBL5025254', 'Z2739580815', 'N-[1-(hydroxymethyl)cyclooctyl]-3-methylpyridazine-4-carboxamide', 'CHEMBL5025254', 'N-[1-(hydroxymethyl)cyclooctyl]-3-methylpyridazine-4-carboxamide', None]	277.179027	1.8808	both	enamdisc	pluskal_enamine_5009_B3_id
HYFBNKVLFJFJDP-UHFFFAOYSA-N	HYFBNKVLFJFJDP	CCC1(O)CN(C(=O)Cn2cc(Br)ccc2=O)C1	CCC1(O)CN(C(=O)Cn2cc(Br)ccc2=O)C1	AKOS015295492	['AKOS015295492', 'Z1268665311', '5-bromo-1-[2-(3-ethyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]pyridin-2-one', '5-bromo-1-[2-(3-ethyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one', 'AKOS015295492', '5-bromo-1-[2-(3-ethyl-3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one', None]	314.026604	1.4939899999999997	both	enamdisc	pluskal_enamine_5009_B3_id
CZKXSOWGNKJGQS-UHFFFAOYSA-N	CZKXSOWGNKJGQS	Cc1nc(-n2nccc2NC(=O)N2CC(C)CC2(C)C)nc(C)c1	Cc1nc(-n2nccc2NC(=O)N2CC(C)CC2(C)C)nc(C)c1	Z1831305582	['Z1831305582', 'N-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-yl]-2,2,4-trimethylpyrrolidine-1-carboxamide', 'Z1831305582', 'N-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-yl]-2,2,4-trimethylpyrrolidine-1-carboxamide', None]	328.201159	2.2514000000000003	positive	enamdisc	pluskal_enamine_5009_B3_id
JGIUZBDUKJXNPS-UHFFFAOYSA-N	JGIUZBDUKJXNPS	CC(Oc1ccccc1)C(=O)NCC(O)C(=O)O	CC(Oc1ccccc1)C(=O)NCC(O)C(=O)O	AKOS015509126	['AKOS015509126', 'Z1270400853', '2-hydroxy-3-(2-phenoxypropanamido)propanoic acid', 'AKOS015509126', '2-hydroxy-3-(2-phenoxypropanamido)propanoic acid', None]	253.095023	-0.4468100000000004	negative	enamdisc	pluskal_enamine_5009_B3_id
OLGOYTYWRRKVPR-UHFFFAOYSA-N	OLGOYTYWRRKVPR	COCC1(O)CCN(C(=O)Nc2ncc(Cl)cc2)CC1	COCC1(O)CCN(C(=O)Nc2ncc(Cl)cc2)CC1	CHEMBL5002741	['CHEMBL5002741', 'N-(5-chloropyridin-2-yl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide', 'CHEMBL5002741', 'N-(5-chloropyridin-2-yl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide', None]	299.103669	1.35959	positive	enamdisc	pluskal_enamine_5009_B3_id
QHBRKTCBHXFEEZ-UHFFFAOYSA-N	QHBRKTCBHXFEEZ	CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1	CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1	AKOS034089413	['AKOS034089413', 'Z2951733700', '5-[(2-Ethyl-5-methyltriazol-4-yl)methyl]-4-(4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine', '2-ethyl-4-{[4-(4-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-2H-1,2,3-triazole', 'AKOS034089413', '2-ethyl-4-{[4-(4-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-2H-1,2,3-triazole', None]	340.181173	2.3427700000000007	both	enamdisc	pluskal_enamine_5009_B3_id
POEMCGLQITZJIU-UHFFFAOYSA-N	POEMCGLQITZJIU	NC1(c2noc(-c3csc(-c4cc5c(cc4)OCO5)n3)n2)CCCC1	NC1(c2noc(-c3csc(-c4cc5c(cc4)OCO5)n3)n2)CCCC1	Z2442451780	['Z2442451780', '1-{5-[2-(1,3-dioxaindan-5-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine', 'Z2442451780', '1-{5-[2-(1,3-dioxaindan-5-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine', None]	356.094311	1.57723	positive	enamdisc	pluskal_enamine_5009_B3_id
NBYCIOPSZQYSRY-UHFFFAOYSA-N	NBYCIOPSZQYSRY	O=C(c1nc(C2CC2)ncc1)N1CCOc2c1c(F)ccc2	O=C(c1nc(C2CC2)ncc1)N1CCOc2c1c(F)ccc2	Z1434443059	['Z1434443059', '(2-Cyclopropylpyrimidin-4-yl)-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone', '4-(2-cyclopropylpyrimidine-4-carbonyl)-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine', 'Z1434443059', '4-(2-cyclopropylpyrimidine-4-carbonyl)-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine', None]	299.107005	1.5798600000000005	positive	enamdisc	pluskal_enamine_5009_B4_id
WCMNYHKGTDGNQA-UHFFFAOYSA-N	WCMNYHKGTDGNQA	CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21	CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21	1-(2-cyclopropyloxan-4-yl)-3-(3,3-dimethyl-2,3-dihydro-1H-inden-1-yl)urea	['1-(2-cyclopropyloxan-4-yl)-3-(3,3-dimethyl-2,3-dihydro-1H-inden-1-yl)urea']	328.215078	3.5563800000000025	both	enamdisc	pluskal_enamine_5009_B4_id
VVCQHKMKJHBKOO-UHFFFAOYSA-N	VVCQHKMKJHBKOO	CC(c1ccccn1)N(C)C(=O)NCC1CCOCC1	CC(c1ccccn1)N(C)C(=O)NCC1CCOCC1	Z976786480	['Z976786480', '1-methyl-3-[(oxan-4-yl)methyl]-1-[1-(pyridin-2-yl)ethyl]urea', 'Z976786480', '1-methyl-3-[(oxan-4-yl)methyl]-1-[1-(pyridin-2-yl)ethyl]urea', None]	277.179027	2.1558900000000003	positive	enamdisc	pluskal_enamine_5009_B4_id
SUDCOTPDAPRFMT-UHFFFAOYSA-N	SUDCOTPDAPRFMT	Cc1cc(C2(NC(=O)C3CCS(=O)(=O)c4ccccc43)CCCC2)ccc1	Cc1cc(C2(NC(=O)C3CCS(=O)(=O)c4ccccc43)CCCC2)ccc1	N-[1-(3-methylphenyl)cyclopentyl]-1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-4-carboxamide	['N-[1-(3-methylphenyl)cyclopentyl]-1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-4-carboxamide']	383.155515	3.569580000000003	both	enamdisc	pluskal_enamine_5009_B4_id
QEFXJISQJJWLJC-UHFFFAOYSA-N	QEFXJISQJJWLJC	Nc1cc2c(C(=O)N3CCOC(C(F)(F)F)C3)cnn2cc1	Nc1cc2c(C(=O)N3CCOC(C(F)(F)F)C3)cnn2cc1	Z3101833449	['Z3101833449', '3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyridin-5-amine', 'Z3101833449', '3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyridin-5-amine', None]	314.09906	0.6702699999999993	both	enamdisc	pluskal_enamine_5009_B4_id
IHDBDYBKLCJGRV-QMMMGPOBSA-N	IHDBDYBKLCJGRV	CC(C)CC(NC(=O)c1n[nH]c(=O)cc1)C(=O)O	CC(C)C[C@H](NC(=O)c1n[nH]c(=O)cc1)C(=O)O	AKOS010374311	['AKOS010374311', 'Z756438012', '(2S)-4-methyl-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]pentanoic acid', '(2S)-4-methyl-2-[(6-oxo-1,6-dihydropyridazin-3-yl)formamido]pentanoic acid', 'AKOS010374311', '(2S)-4-methyl-2-[(6-oxo-1,6-dihydropyridazin-3-yl)formamido]pentanoic acid', None]	253.106256	0.8441800000000002	negative	enamdisc	pluskal_enamine_5009_B4_id
GRORWHVKYLUEHC-UHFFFAOYSA-N	GRORWHVKYLUEHC	COc1cc(Cl)cc(C(=O)NCCc2nn(-c3ccccc3)nc2)c1	COc1cc(Cl)cc(C(=O)NCCc2nn(-c3ccccc3)nc2)c1	Z4119276097	['Z4119276097', '3-chloro-5-methoxy-N-[2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethyl]benzamide', 'Z4119276097', '3-chloro-5-methoxy-N-[2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethyl]benzamide', None]	356.104003	2.1399600000000003	both	enamdisc	pluskal_enamine_5009_B4_id
UZOORXCCZWEXOV-UHFFFAOYSA-N	UZOORXCCZWEXOV	CCOc1ccc(C(=O)NC2CCCN(c3nnc(C)cc3)C2)cc1	CCOc1ccc(C(=O)NC2CCCN(c3nnc(C)cc3)C2)cc1	AKOS033181468	['AKOS033181468', 'Z1232267636', '4-ethoxy-N-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]benzamide', 'AKOS033181468', '4-ethoxy-N-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]benzamide', None]	340.189926	1.6300799999999998	positive	enamdisc	pluskal_enamine_5009_B4_id
XPVGJBWSMWWCDI-UHFFFAOYSA-N	XPVGJBWSMWWCDI	CC(CNC(=O)c1c2oc(=O)[nH]c2ccc1)c1cc(F)ccc1	CC(CNC(=O)c1c2oc(=O)[nH]c2ccc1)c1cc(F)ccc1	Z1497860092	['Z1497860092', 'N-[2-(3-fluorophenyl)propyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxamide', 'Z1497860092', 'N-[2-(3-fluorophenyl)propyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxamide', None]	314.106671	3.155750000000001	both	enamdisc	pluskal_enamine_5009_B5_id
XTGDUDMEZZVGTC-NGKGQXKNSA-N	XTGDUDMEZZVGTC	O=C(NC1CC(Cn2cccn2)CC1O)c1cnc(C2CCC2)cc1	O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc(C2CCC2)cc1	Z3687014677	['Z3687014677', 'rac-6-cyclobutyl-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]pyridine-3-carboxamide', 'Z3687014677', 'rac-6-cyclobutyl-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]pyridine-3-carboxamide', None]	340.189926	2.0056799999999995	both	enamdisc	pluskal_enamine_5009_B5_id
YJHSGHMPSHPQCW-UHFFFAOYSA-N	YJHSGHMPSHPQCW	CCn1nc(C)cc1C(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1	CCn1nc(C)cc1C(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1	Z998593578	['Z998593578', '1-[2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)benzoyl]piperidine-4-carboxamide', 'Z998593578', '1-[2-(1-ethyl-3-methyl-1H-pyrazole-5-amido)benzoyl]piperidine-4-carboxamide', None]	383.19574	1.2564799999999998	both	enamdisc	pluskal_enamine_5009_B5_id
QIXJTGOQSFNTHI-UHFFFAOYSA-N	QIXJTGOQSFNTHI	Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1	Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1	Z1474292434	['Z1474292434', 'N-(2,6-dioxopiperidin-3-yl)-2-methyl-6-(thiophen-2-yl)pyridine-3-carboxamide', 'Z1474292434', 'N-(2,6-dioxopiperidin-3-yl)-2-methyl-6-(thiophen-2-yl)pyridine-3-carboxamide', None]	329.083412	1.1640799999999996	both	enamdisc	pluskal_enamine_5009_B5_id
YNHKPYFJMYMAMW-UHFFFAOYSA-N	YNHKPYFJMYMAMW	O=C(Nc1ncc(Oc2ccccc2)cn1)C1CCCCO1	O=C(Nc1ncc(Oc2ccccc2)cn1)C1CCCCO1	N-(5-phenoxypyrimidin-2-yl)oxane-2-carboxamide	['N-(5-phenoxypyrimidin-2-yl)oxane-2-carboxamide']	299.126991	1.47107	positive	enamdisc	pluskal_enamine_5009_B5_id
GZTZEPKPYKEJSP-UHFFFAOYSA-N	GZTZEPKPYKEJSP	CC1(C)CC(NC(=O)CCc2c[nH]nc2)CC(C)(C)C1	CC1(C)CC(NC(=O)CCc2c[nH]nc2)CC(C)(C)C1	3-(1H-PYRAZOL-4-YL)-N-(3,3,5,5-TETRAMETHYLCYCLOHEXYL)PROPANAMIDE	['3-(1H-PYRAZOL-4-YL)-N-(3,3,5,5-TETRAMETHYLCYCLOHEXYL)PROPANAMIDE']	277.215412	3.0086900000000014	positive	enamdisc	pluskal_enamine_5009_B5_id
PJIIDKUCVLRXHJ-UHFFFAOYSA-N	PJIIDKUCVLRXHJ	CCC1(C(=O)Nc2nc(C)c(C)s2)CCCN1	CCC1(C(=O)Nc2nc(C)c(C)s2)CCCN1	AKOS021392655	"['AKOS021392655' 'Z1567829039'
 'N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-ethylpyrrolidine-2-carboxamide']"	253.124883	1.74061	positive	enamdisc	pluskal_enamine_5009_B5_id
LGTWAYBISVSULN-UHFFFAOYSA-N	LGTWAYBISVSULN	CCOc1c(CNC(=O)c2nc(C(=O)O)ccc2)cc2OC(C)Cc2c1	CCOc1c(CNC(=O)c2nc(C(=O)O)ccc2)cc2OC(C)Cc2c1	AKOS026156660	['AKOS026156660', 'Z1603743398', '6-{[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamoyl}pyridine-2-carboxylic acid', 'AKOS026156660', '6-{[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamoyl}pyridine-2-carboxylic acid', None]	356.137222	1.2882399999999994	both	enamdisc	pluskal_enamine_5009_B5_id
PKVQRSPHOYCKJI-UHFFFAOYSA-N	PKVQRSPHOYCKJI	CC(c1ccccc1)n1ccc(NC(=O)C2(C(=O)O)CC2)n1	CC(c1ccccc1)n1ccc(NC(=O)C2(C(=O)O)CC2)n1	Z2466954493	['Z2466954493', '1-{[1-(1-phenylethyl)-1H-pyrazol-3-yl]carbamoyl}cyclopropane-1-carboxylic acid', 'Z2466954493', '1-{[1-(1-phenylethyl)-1H-pyrazol-3-yl]carbamoyl}cyclopropane-1-carboxylic acid', None]	299.126991	1.86038	both	enamdisc	pluskal_enamine_5009_B6_id
UVDSHPGPSBTUOJ-UHFFFAOYSA-N	UVDSHPGPSBTUOJ	O=C(C1COc2ccccc21)N1CCC(C(=O)O)(C(F)(F)F)C1	O=C(C1COc2ccccc21)N1CCC(C(=O)O)(C(F)(F)F)C1	AKOS033855883	['AKOS033855883', '1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', 'AKOS033855883', '1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', None]	329.087493	1.5110800000000002	both	enamdisc	pluskal_enamine_5009_B6_id
YHMZFADLLRWGFB-UHFFFAOYSA-N	YHMZFADLLRWGFB	Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O	Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O	AKOS011918861	['AKOS011918861', 'Z993893176', '2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl-methylamino]propanoic acid', '2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamido]propanoic acid', 'AKOS011918861', '2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamido]propanoic acid', None]	254.126657	0.99141	both	enamdisc	pluskal_enamine_5009_B6_id
QGJAVPVHIONTGB-UHFFFAOYSA-N	QGJAVPVHIONTGB	CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2	CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2	AKOS033251450	['AKOS033251450', 'Z1315854288', '1-(7-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)-2-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one', 'AKOS033251450', '1-(7-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)-2-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one', None]	383.212139	1.0739700000000008	positive	enamdisc	pluskal_enamine_5009_B6_id
DJZKYNXTSOVBIP-UHFFFAOYSA-N	DJZKYNXTSOVBIP	Cn1cc(C2CC(C(=O)O)CN(C(=O)c3ccncc3)C2)cn1	Cn1cc(C2CC(C(=O)O)CN(C(=O)c3ccncc3)C2)cn1	Z2777642767	['Z2777642767', '5-(1-methyl-1H-pyrazol-4-yl)-1-(pyridine-4-carbonyl)piperidine-3-carboxylic acid', 'Z2777642767', '5-(1-methyl-1H-pyrazol-4-yl)-1-(pyridine-4-carbonyl)piperidine-3-carboxylic acid', None]	314.13789	1.03618	both	enamdisc	pluskal_enamine_5009_B6_id
INSRHGMSGJDIKW-NBSGVIAVSA-N	INSRHGMSGJDIKW	O=C(NC1CC(Cn2cccn2)CC1O)N1CCCc2ccccc21	O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)N1CCCc2ccccc21	Z3686195279	['Z3686195279', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-1,2,3,4-tetrahydroquinoline-1-carboxamide', 'Z3686195279', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-1,2,3,4-tetrahydroquinoline-1-carboxamide', None]	340.189926	1.7496799999999997	positive	enamdisc	pluskal_enamine_5009_B6_id
HJPCPKJAOGCIMS-UHFFFAOYSA-N	HJPCPKJAOGCIMS	COCCN(Cc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1	COCCN(Cc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1	Z608659362	['Z608659362', '1-[benzyl(2-methoxyethyl)sulfamoyl]piperidine-4-carboxylic acid', 'Z608659362', '1-[benzyl(2-methoxyethyl)sulfamoyl]piperidine-4-carboxylic acid', None]	356.140593	1.12169	both	enamdisc	pluskal_enamine_5009_B6_id
PKBSTNBKQHOLDB-UHFFFAOYSA-N	PKBSTNBKQHOLDB	Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1	Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1	Z224128962	['Z224128962', '2-{[1-(4-fluorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]formamido}acetic acid', 'Z224128962', '2-{[1-(4-fluorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]formamido}acetic acid', None]	278.081518	0.2297899999999996	both	enamdisc	pluskal_enamine_5009_B6_id
KGUUYKAFNBYHTI-UHFFFAOYSA-N	KGUUYKAFNBYHTI	Cc1cc2cc(C(=O)NCC3CC3)c(C)nc2cc1	Cc1cc2cc(C(=O)NCC3CC3)c(C)nc2cc1	AKOS001434239	"['AKOS001434239' 'Z288782330'
 'N-(cyclopropylmethyl)-2,6-dimethylquinoline-3-carboxamide']"	254.141913	2.3988900000000006	positive	enamdisc	pluskal_enamine_5009_B7_id
QMQCCQFMOYIVHY-UHFFFAOYSA-N	QMQCCQFMOYIVHY	O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1	O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1	Z1000699752	['Z1000699752', '3-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyridin-2-ol', 'Z1000699752', '3-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyridin-2-ol', None]	314.143056	3.399370000000002	both	enamdisc	pluskal_enamine_5009_B7_id
VOJYUYOPGPRYRE-BFLQJQPQSA-N	VOJYUYOPGPRYRE	OC1CC(Cn2cccn2)CC1NCc1ccccc1COC1CCCCC1	O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccccc1COC1CCCCC1	rac-(1R,2R)-2-[({2-[(cyclohexyloxy)methyl]phenyl}methyl)amino]-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol	['rac-(1R,2R)-2-[({2-[(cyclohexyloxy)methyl]phenyl}methyl)amino]-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol']	383.257277	3.5522800000000023	positive	enamdisc	pluskal_enamine_5009_B7_id
PQAIJHXLHUECRK-UHFFFAOYSA-N	PQAIJHXLHUECRK	Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C	Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C	Z2205449619	['Z2205449619', '5-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-4-carboxylic acid', 'Z2205449619', '5-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-4-carboxylic acid', None]	341.050398	0.8905799999999999	both	enamdisc	pluskal_enamine_5009_B7_id
VKPUWIKTQNONBL-UHFFFAOYSA-N	VKPUWIKTQNONBL	Cc1c2c(=O)[nH]c(=O)[nH]c2nc(C(=O)NC2C3CCOC3C23CCC3)c1	Cc1c2c(=O)[nH]c(=O)[nH]c2nc(C(=O)NC2C3CCOC3C23CCC3)c1	Z1510951870	"['Z1510951870', ""2-hydroxy-5-methyl-N-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutan]-7-yl}-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxamide"", 'Z1510951870', ""2-hydroxy-5-methyl-N-{4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclobutan]-7-yl}-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxamide"", None]"	356.148455	1.86916	both	enamdisc	pluskal_enamine_5009_B7_id
OCJLPSOGKNLNOP-UHFFFAOYSA-N	OCJLPSOGKNLNOP	O=C(Nc1cccc(-c2noc(C3CCCO3)n2)c1)C1CC1	O=C(Nc1cccc(-c2noc(C3CCCO3)n2)c1)C1CC1	Z1022599442	['Z1022599442', 'N-{3-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}cyclopropanecarboxamide', 'Z1022599442', 'N-{3-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}cyclopropanecarboxamide', None]	299.126991	2.1212600000000004	both	enamdisc	pluskal_enamine_5009_B7_id
KIEFXQHLRKMLCX-UHFFFAOYSA-N	KIEFXQHLRKMLCX	O=C(c1nnc(-c2ccns2)o1)N1CCCCCC1	O=C(c1nnc(-c2ccns2)o1)N1CCCCCC1	Z2993865772	['Z2993865772', '1-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazole-2-carbonyl]azepane', 'Z2993865772', '1-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazole-2-carbonyl]azepane', None]	278.083747	1.7745699999999998	missing	enamdisc	pluskal_enamine_5009_B7_id
DMKNBHVSRFVJBO-UHFFFAOYSA-N	DMKNBHVSRFVJBO	COc1c(Cn2c(Cc3ccc(F)cc3)noc2=O)nc(C)cc1	COc1c(Cn2c(Cc3ccc(F)cc3)noc2=O)nc(C)cc1	Z4137047402	['Z4137047402', '3-[(4-fluorophenyl)methyl]-4-[(3-methoxy-6-methylpyridin-2-yl)methyl]-4,5-dihydro-1,2,4-oxadiazol-5-one', 'Z4137047402', '3-[(4-fluorophenyl)methyl]-4-[(3-methoxy-6-methylpyridin-2-yl)methyl]-4,5-dihydro-1,2,4-oxadiazol-5-one', None]	329.11757	2.545160000000001	positive	enamdisc	pluskal_enamine_5009_B7_id
YGFMCBJSWJCBSV-UHFFFAOYSA-N	YGFMCBJSWJCBSV	CN(CC1(O)CCCC1)C(=O)c1csc(-c2c(Cl)cc(Cl)cc2)n1	CN(CC1(O)CCCC1)C(=O)c1csc(-c2c(Cl)cc(Cl)cc2)n1	Z1501117469	['Z1501117469', '2-(2,4-dichlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide', 'Z1501117469', '2-(2,4-dichlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide', None]	384.046604	4.059270000000003	positive	enamdisc	pluskal_enamine_5009_B8_id
MDWJMJOVMGBIIN-UHFFFAOYSA-N	MDWJMJOVMGBIIN	O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1	O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1	Z2112464012	['Z2112464012', '3-{[4-(difluoromethyl)benzenesulfonamido]methyl}benzoic acid', 'Z2112464012', '3-{[4-(difluoromethyl)benzenesulfonamido]methyl}benzoic acid', None]	341.053335	2.528760000000001	negative	enamdisc	pluskal_enamine_5009_B8_id
ZYCWPJWMAYFIAL-UHFFFAOYSA-N	ZYCWPJWMAYFIAL	Cc1nc(C)c(C(C)N(C)C(=O)Cn2ncc3c2nccc3)s1	Cc1nc(C)c(C(C)N(C)C(=O)Cn2ncc3c2nccc3)s1	Z2799704537	['Z2799704537', 'N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methyl-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide', 'Z2799704537', 'N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methyl-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide', None]	329.131031	2.13169	positive	enamdisc	pluskal_enamine_5009_B8_id
RJDKLRXHVWXGSP-UHFFFAOYSA-N	RJDKLRXHVWXGSP	CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1	CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1	2-{2-[4-(2-hydroxypropyl)-1H-1,2,3-triazol-1-yl]ethyl}-3,4-dihydroquinazolin-4-one	['2-{2-[4-(2-hydroxypropyl)-1H-1,2,3-triazol-1-yl]ethyl}-3,4-dihydroquinazolin-4-one']	299.138225	1.04265	both	enamdisc	pluskal_enamine_5009_B8_id
KTWQHADNACIYIQ-UHFFFAOYSA-N	KTWQHADNACIYIQ	CC(NCCC(C)(C)O)c1ccc(S(=O)(=O)N(C)C)cc1	CC(NCCC(C)(C)O)c1ccc(S(=O)(=O)N(C)C)cc1	4-{1-[(3-hydroxy-3-methylbutyl)amino]ethyl}-N,N-dimethylbenzene-1-sulfonamide	['4-{1-[(3-hydroxy-3-methylbutyl)amino]ethyl}-N,N-dimethylbenzene-1-sulfonamide']	314.166414	1.5857799999999995	positive	enamdisc	pluskal_enamine_5009_B8_id
PKMJFYCYTJSSAE-UHFFFAOYSA-N	PKMJFYCYTJSSAE	O=C1CN(c2cc(Br)cnc2)CCN1	O=C1CN(c2cc(Br)cnc2)CCN1	Z1272137659	['Z1272137659' '4-(5-bromopyridin-3-yl)piperazin-2-one']	255.000724	0.3996899999999999	positive	enamdisc	pluskal_enamine_5009_B8_id
OSBGCGCOCJSXOC-STQMWFEESA-N	OSBGCGCOCJSXOC	CCn1c(C2CC(OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O	CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O	Z2055817001	['Z2055817001', '4-ethyl-3-[(2S,4S)-1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-methoxypyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one', 'Z2055817001', '4-ethyl-3-[(2S,4S)-1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-methoxypyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	356.159689	1.41746	both	enamdisc	pluskal_enamine_5009_B8_id
PNEUYGZLUKDSBZ-UHFFFAOYSA-N	PNEUYGZLUKDSBZ	CN(CC1CC1)C(=O)Nc1c2[nH]ncc2c(Cl)cc1	CN(CC1CC1)C(=O)Nc1c2[nH]ncc2c(Cl)cc1	Z3215926507	['Z3215926507', '1-(4-chloro-1H-indazol-7-yl)-3-(cyclopropylmethyl)-3-methylurea', 'Z3215926507', '1-(4-chloro-1H-indazol-7-yl)-3-(cyclopropylmethyl)-3-methylurea', None]	278.093439	2.28097	both	enamdisc	pluskal_enamine_5009_B8_id
DTBAOBRZNAJFCR-UHFFFAOYSA-N	DTBAOBRZNAJFCR	Cc1ncc(C(=O)N2CCC(F)(c3cnccc3)CC2)cc1	Cc1ncc(C(=O)N2CCC(F)(c3cnccc3)CC2)cc1	5-[4-fluoro-4-(pyridin-3-yl)piperidine-1-carbonyl]-2-methylpyridine	['5-[4-fluoro-4-(pyridin-3-yl)piperidine-1-carbonyl]-2-methylpyridine']	299.14339	2.721890000000001	positive	enamdisc	pluskal_enamine_5009_B9_id
QDMQKBJACLVXSD-UHFFFAOYSA-N	QDMQKBJACLVXSD	Cc1cc(C)c(S(=O)(=O)N(C)C2CCOC2)c(C)c1CC(=O)O	Cc1cc(C)c(S(=O)(=O)N(C)C2CCOC2)c(C)c1CC(=O)O	2-{2,4,6-trimethyl-3-[methyl(oxolan-3-yl)sulfamoyl]phenyl}acetic acid	['2-{2,4,6-trimethyl-3-[methyl(oxolan-3-yl)sulfamoyl]phenyl}acetic acid']	341.129694	1.3215100000000004	both	enamdisc	pluskal_enamine_5009_B9_id
QPLOBFOVABBAON-LSDHHAIUSA-N	QPLOBFOVABBAON	Cc1nc(C2COCC2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1	Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1	rac-2-(3,4-dimethylphenyl)-N-[(3R,4R)-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]acetamide	['rac-2-(3,4-dimethylphenyl)-N-[(3R,4R)-4-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]acetamide']	314.174276	1.2977099999999997	both	enamdisc	pluskal_enamine_5009_B9_id
IKXBIQJMSIAENQ-UHFFFAOYSA-N	IKXBIQJMSIAENQ	O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1cn2cncc2cc1	O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1cn2cncc2cc1	Z2032514335	['Z2032514335', 'N-[3-({3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}methyl)phenyl]imidazo[1,5-a]pyridine-6-carboxamide', 'Z2032514335', 'N-[3-({3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}methyl)phenyl]imidazo[1,5-a]pyridine-6-carboxamide', None]	384.133474	2.42574	both	enamdisc	pluskal_enamine_5009_B9_id
DRUKSMXFXIDOCG-UHFFFAOYSA-N	DRUKSMXFXIDOCG	COC1CCCN(C(=O)Nc2nccs2)CC1	COC1CCCN(C(=O)Nc2nccs2)CC1	AKOS033497086	['AKOS033497086', 'Z1646205022', '4-methoxy-N-(1,3-thiazol-2-yl)azepane-1-carboxamide', 'AKOS033497086', '4-methoxy-N-(1,3-thiazol-2-yl)azepane-1-carboxamide', None]	255.104148	1.79529	positive	enamdisc	pluskal_enamine_5009_B9_id
MBPKHFTWEAWGBU-UHFFFAOYSA-N	MBPKHFTWEAWGBU	Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1	Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1	Z2068659549	['Z2068659549', 'N-[(1-benzofuran-5-yl)methyl]-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine', 'Z2068659549', 'N-[(1-benzofuran-5-yl)methyl]-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine', None]	278.116761	2.27775	positive	enamdisc	pluskal_enamine_5009_B9_id
AZYBYMKCBDZDFA-UHFFFAOYSA-N	AZYBYMKCBDZDFA	O=C(c1cc(Oc2nccnc2)ccc1)N1CCOCC1CCO	O=C(c1cc(Oc2nccnc2)ccc1)N1CCOCC1CCO	AKOS033432199	['AKOS033432199', 'Z1566515847', '2-{4-[3-(pyrazin-2-yloxy)benzoyl]morpholin-3-yl}ethan-1-ol', 'AKOS033432199', '2-{4-[3-(pyrazin-2-yloxy)benzoyl]morpholin-3-yl}ethan-1-ol', None]	329.137556	0.5127700000000002	positive	enamdisc	pluskal_enamine_5009_B9_id
FDNNZSASVICOLL-UHFFFAOYSA-N	FDNNZSASVICOLL	CC(C)(c1ccccc1)c1nnc(NC(=O)C2CC23CCNCC3)s1	CC(C)(c1ccccc1)c1nnc(NC(=O)C2CC23CCNCC3)s1	Z2437156768	['Z2437156768', 'N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-6-azaspiro[2.5]octane-1-carboxamide', 'Z2437156768', 'N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-6-azaspiro[2.5]octane-1-carboxamide', None]	356.167082	2.7021700000000006	both	enamdisc	pluskal_enamine_5009_B9_id
JLVUBZNXVYDAEJ-UHFFFAOYSA-N	JLVUBZNXVYDAEJ	CCCN(C(=O)c1cn(C)nc1)C1CC(=O)N(C)C1=O	CCCN(C(=O)c1cn(C)nc1)C1CC(=O)N(C)C1=O	Z2015068007	['Z2015068007', '1-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propylpyrazole-4-carboxamide', '1-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propyl-1H-pyrazole-4-carboxamide', 'Z2015068007', '1-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propyl-1H-pyrazole-4-carboxamide', None]	278.13789	-0.0251099999999999	positive	enamdisc	pluskal_enamine_5009_B10_id
QFMVTOIKWYFCHW-UHFFFAOYSA-N	QFMVTOIKWYFCHW	CC(C)n1cc(S(=O)(=O)N(C)c2c(F)ccc(F)c2)cn1	CC(C)n1cc(S(=O)(=O)N(C)c2c(F)ccc(F)c2)cn1	Z1260591907	['Z1260591907', 'N-(2,5-difluorophenyl)-N-methyl-1-propan-2-ylpyrazole-4-sulfonamide', 'N-(2,5-difluorophenyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonamide', 'Z1260591907', 'N-(2,5-difluorophenyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonamide', None]	315.085304	2.07868	missing	enamdisc	pluskal_enamine_5009_B10_id
ZKIDRWPANDXHSD-UHFFFAOYSA-N	ZKIDRWPANDXHSD	CN1CCOC(c2nc(Cc3cc4c(cc3)CCC4)no2)C1	CN1CCOC(c2nc(Cc3cc4c(cc3)CCC4)no2)C1	AKOS032261967	['AKOS032261967', 'Z2370184192', '2-{3-[(2,3-dihydro-1H-inden-5-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-methylmorpholine', 'AKOS032261967', '2-{3-[(2,3-dihydro-1H-inden-5-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-methylmorpholine', None]	299.163377	1.87865	positive	enamdisc	pluskal_enamine_5009_B10_id
ATNXJRQQVWRNNJ-UHFFFAOYSA-N	ATNXJRQQVWRNNJ	Cc1cc(C(=O)N2CCN(C(=O)c3c(O)cccn3)CC2)c(C)o1	Cc1cc(C(=O)N2CCN(C(=O)c3c(O)cccn3)CC2)c(C)o1	Z1005934634	['Z1005934634', '(2,5-Dimethylfuran-3-yl)-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methanone', '2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]pyridin-3-ol', 'Z1005934634', '2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]pyridin-3-ol', None]	329.137556	0.91399	positive	enamdisc	pluskal_enamine_5009_B10_id
PDMCZQJRGYOELF-UHFFFAOYSA-N	PDMCZQJRGYOELF	Cn1cc(S(=O)(=O)N2CCCCC2C(=O)O)c(C2CCCC2)n1	Cn1cc(S(=O)(=O)N2CCCCC2C(=O)O)c(C2CCCC2)n1	Z2982567594	['Z2982567594', '1-[(3-cyclopentyl-1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-2-carboxylic acid', 'Z2982567594', '1-[(3-cyclopentyl-1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-2-carboxylic acid', None]	341.140927	1.5427799999999992	both	enamdisc	pluskal_enamine_5009_B10_id
BMHARBHDNIHNIQ-UHFFFAOYSA-N	BMHARBHDNIHNIQ	CCc1n[nH]c(C(=O)N2CCCCCC2)c1Cl	CCc1n[nH]c(C(=O)N2CCCCCC2)c1Cl	1-(4-chloro-3-ethyl-1H-pyrazole-5-carbonyl)azepane	['1-(4-chloro-3-ethyl-1H-pyrazole-5-carbonyl)azepane']	255.11384	2.532280000000001	both	enamdisc	pluskal_enamine_5009_B10_id
CTGNIUZJVMEBIF-UHFFFAOYSA-N	CTGNIUZJVMEBIF	CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1	CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1	5-(4-{2-[N-ethyl-1-(5-fluoropyridin-3-yl)formamido]ethyl}-1H-1,2,3-triazol-1-yl)pyridine-3-carboxylic acid	['5-(4-{2-[N-ethyl-1-(5-fluoropyridin-3-yl)formamido]ethyl}-1H-1,2,3-triazol-1-yl)pyridine-3-carboxylic acid']	384.134617	1.2452599999999998	both	enamdisc	pluskal_enamine_5009_B10_id
SXLNQFVAOMLUCE-DTQDAUPPSA-N	SXLNQFVAOMLUCE	CCc1nnc(C2CC(O)CN2C(=O)C(C)N2CCc3ccccc32)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1	Z1753995764	['Z1753995764', '2-(2,3-dihydro-1H-indol-1-yl)-1-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one', 'Z1753995764', '2-(2,3-dihydro-1H-indol-1-yl)-1-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one', None]	356.184841	1.17276	positive	enamdisc	pluskal_enamine_5009_B10_id
IWIGEZYSWPVMMR-UHFFFAOYSA-N	IWIGEZYSWPVMMR	CN(C)C(=O)c1ccc(C(=O)N2CCC(c3nn(C)c(N)n3)CC2)cc1	CN(C)C(=O)c1ccc(C(=O)N2CCC(c3nn(C)c(N)n3)CC2)cc1	Z2233139409	['Z2233139409', '4-[4-(5-imino-1-methyl-2,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-N,N-dimethylbenzamide', 'Z2233139409', '4-[4-(5-imino-1-methyl-2,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-N,N-dimethylbenzamide', None]	356.196074	0.5741600000000006	both	enamdisc	pluskal_enamine_5009_B11_id
HHVFEMUUKMNMDE-UHFFFAOYSA-N	HHVFEMUUKMNMDE	COCc1cc(N2CCC(c3ccccc3OC)C2)ncn1	COCc1cc(N2CCC(c3ccccc3OC)C2)ncn1	AKOS033493687	['AKOS033493687', '4-(methoxymethyl)-6-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrimidine', 'AKOS033493687', '4-(methoxymethyl)-6-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyrimidine', None]	299.163377	1.67306	positive	enamdisc	pluskal_enamine_5009_B11_id
IHHONPZUUCABQU-UHFFFAOYSA-N	IHHONPZUUCABQU	O=C(Cc1cc(C(=O)O)ccc1)NC1CCN(C(=O)c2ccccc2F)CC1	O=C(Cc1cc(C(=O)O)ccc1)NC1CCN(C(=O)c2ccccc2F)CC1	AKOS026160013	['AKOS026160013', '3-({[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl}methyl)benzoic acid', 'AKOS026160013', '3-({[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl}methyl)benzoic acid', None]	384.148535	2.32327	both	enamdisc	pluskal_enamine_5009_B11_id
RSLITXQDAPFKLF-NWDGAFQWSA-N	RSLITXQDAPFKLF	COc1cc2c(cc1)N(C(=O)c1n[nH]c3c1CC(C)OC3C)CCC2	COc1cc2c(cc1)N(C(=O)c1n[nH]c3c1C[C@H](C)O[C@@H]3C)CCC2	Z3467183301	['Z3467183301', 'rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinoline', 'Z3467183301', 'rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinoline', None]	341.173942	1.97164	positive	enamdisc	pluskal_enamine_5009_B11_id
ZKVPJPMBPCHRIN-UHFFFAOYSA-N	ZKVPJPMBPCHRIN	Cn1c(=O)c2c(ncn2CC2CCCOC2)n(C)c1=O	Cn1c(=O)c2c(ncn2CC2CCCOC2)n(C)c1=O	1,3-Dimethyl-7-(oxan-3-ylmethyl)purine-2,6-dione	['1,3-Dimethyl-7-(oxan-3-ylmethyl)purine-2,6-dione', 'Z1423810858', '1,3-dimethyl-7-[(oxan-3-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione', '1,3-Dimethyl-7-(oxan-3-ylmethyl)purine-2,6-dione', '1,3-dimethyl-7-[(oxan-3-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione', None]	278.13789	1.2316599999999995	positive	enamdisc	pluskal_enamine_5009_B11_id
FXBPRFDGRKOXSF-UHFFFAOYSA-N	FXBPRFDGRKOXSF	Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1	Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1	AKOS034047483	['AKOS034047483', 'Z2834196111', '2-(1-methylpyrazol-3-yl)-4-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole', '1-{[2-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-4-yl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine', 'AKOS034047483', '1-{[2-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-4-yl]methyl}-4-(4H-1,2,4-triazol-3-yl)piperidine', None]	329.142265	1.5518599999999996	both	enamdisc	pluskal_enamine_5009_B11_id
MGHJGSQNSYPVLP-UHFFFAOYSA-N	MGHJGSQNSYPVLP	c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1	c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1	1-{[5-(1H-indol-7-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole	['1-{[5-(1H-indol-7-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole']	315.11201	2.32433	both	enamdisc	pluskal_enamine_5009_B11_id
BLXZJEZZXHJLGV-UHFFFAOYSA-N	BLXZJEZZXHJLGV	Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2	Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2	AKOS005891761	"['AKOS005891761' 'Z431573702'
 'N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-indene-5-carboxamide']"	255.137162	2.1133800000000003	positive	enamdisc	pluskal_enamine_5009_B11_id
HWHQDHTXONZODP-UHFFFAOYSA-N	HWHQDHTXONZODP	CCC1CN(c2ccccc2)CCN1C(=O)c1coc(C)n1	CCC1CN(c2ccccc2)CCN1C(=O)c1coc(C)n1	Z2022605873	['Z2022605873', '2-ethyl-1-(2-methyl-1,3-oxazole-4-carbonyl)-4-phenylpiperazine', 'Z2022605873', '2-ethyl-1-(2-methyl-1,3-oxazole-4-carbonyl)-4-phenylpiperazine', None]	299.163377	2.2339900000000004	positive	enamdisc	pluskal_enamine_5009_B12_id
UYUSKJOFXAMRSH-UHFFFAOYSA-N	UYUSKJOFXAMRSH	COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1	COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1	Z1131827542	['Z1131827542', '1-(2,6-dimethoxybenzoyl)-3-(3-fluorophenyl)pyrrolidine', 'Z1131827542', '1-(2,6-dimethoxybenzoyl)-3-(3-fluorophenyl)pyrrolidine', None]	329.142722	2.4383600000000003	positive	enamdisc	pluskal_enamine_5009_B12_id
KGTKQLKCKPSVFS-UHFFFAOYSA-N	KGTKQLKCKPSVFS	O=C(O)C1(C(=O)NCC2CCS(=O)(=O)C2)CC2(CCC2)C1	O=C(O)C1(C(=O)NCC2CCS(=O)(=O)C2)CC2(CCC2)C1	2-{[(1,1-dioxo-1lambda6-thiolan-3-yl)methyl]carbamoyl}spiro[3.3]heptane-2-carboxylic acid	['2-{[(1,1-dioxo-1lambda6-thiolan-3-yl)methyl]carbamoyl}spiro[3.3]heptane-2-carboxylic acid']	315.114044	0.5723999999999994	both	enamdisc	pluskal_enamine_5009_B12_id
DSGFGMYDKCSULH-UHFFFAOYSA-N	DSGFGMYDKCSULH	Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1	Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1	AKOS019035515	['AKOS019035515', 'Z1407036386', 'N-(2-methyl-3H-benzimidazol-5-yl)bicyclo[3.1.0]hexane-3-carboxamide', 'N-(2-methyl-1H-1,3-benzodiazol-5-yl)bicyclo[3.1.0]hexane-3-carboxamide', 'AKOS019035515', 'N-(2-methyl-1H-1,3-benzodiazol-5-yl)bicyclo[3.1.0]hexane-3-carboxamide', None]	255.137162	1.99218	both	enamdisc	pluskal_enamine_5009_B12_id
IPOOBCVSAIWCBI-UHFFFAOYSA-N	IPOOBCVSAIWCBI	CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2	CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2	AKOS034091640	['AKOS034091640', 'Z2955073319', '4-[2-(1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propanoylamino]benzamide', '4-(2-{1-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propanamido)benzamide', 'AKOS034091640', '4-(2-{1-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propanamido)benzamide', None]	341.185175	0.8424599999999998	both	enamdisc	pluskal_enamine_5009_B12_id
SSOOVGDIVBPDDF-UHFFFAOYSA-N	SSOOVGDIVBPDDF	O=c1cc(-c2nc(-c3ccccc3)no2)cc(C2CC2)[nH]1	O=c1cc(-c2nc(-c3ccccc3)no2)cc(C2CC2)[nH]1	Z1715633746	['Z1715633746', '6-cyclopropyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2-dihydropyridin-2-one', 'Z1715633746', '6-cyclopropyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2-dihydropyridin-2-one', None]	279.100777	3.0544400000000005	positive	enamdisc	pluskal_enamine_5009_B12_id
XSQAXPLFXGBESO-UHFFFAOYSA-N	XSQAXPLFXGBESO	CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1	CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1	N-[2-cyclopropyl-2-({pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide	['N-[2-cyclopropyl-2-({pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide']	384.26376	1.8091800000000005	both	enamdisc	pluskal_enamine_5009_B12_id
KIARGQBQVVRIMF-UHFFFAOYSA-N	KIARGQBQVVRIMF	Cc1cc(N2CCC(N(C)C(=O)COC(F)F)CC2)nc(C(C)C)n1	Cc1cc(N2CCC(N(C)C(=O)COC(F)F)CC2)nc(C(C)C)n1	Z2070121716	['Z2070121716', '2-(difluoromethoxy)-N-methyl-N-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}acetamide', 'Z2070121716', '2-(difluoromethoxy)-N-methyl-N-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}acetamide', None]	356.202383	2.08479	positive	enamdisc	pluskal_enamine_5009_B12_id
DLCHGDFELKPASR-UHFFFAOYSA-N	DLCHGDFELKPASR	OC1CCC(Nc2nc3cc(F)c(F)cc3nc2)CC1	OC1CCC(Nc2nc3cc(F)c(F)cc3nc2)CC1	Z1508067751	['Z1508067751', '(1r,4r)-4-[(6,7-difluoroquinoxalin-2-yl)amino]cyclohexan-1-ol', 'Z1508067751', '(1r,4r)-4-[(6,7-difluoroquinoxalin-2-yl)amino]cyclohexan-1-ol', None]	279.118319	1.81437	both	enamdisc	pluskal_enamine_5009_B13_id
ROSVKTPAYDULJM-UHFFFAOYSA-N	ROSVKTPAYDULJM	O=C(NCc1ccccc1Cn1cncn1)C1CCNCC1	O=C(NCc1ccccc1Cn1cncn1)C1CCNCC1	Z927578392	['Z927578392', 'N-({2-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)piperidine-4-carboxamide', 'Z927578392', 'N-({2-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)piperidine-4-carboxamide', None]	299.17461	0.8327799999999999	missing	enamdisc	pluskal_enamine_5009_B13_id
YEUWXRJMZZXTCZ-UHFFFAOYSA-N	YEUWXRJMZZXTCZ	Cc1nc2c(C(=O)N3CCCC(C(=O)NCC4CC4)C3)cnn2cc1	Cc1nc2c(C(=O)N3CCCC(C(=O)NCC4CC4)C3)cnn2cc1	Z1083575838	['Z1083575838', 'N-(cyclopropylmethyl)-1-{5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxamide', 'Z1083575838', 'N-(cyclopropylmethyl)-1-{5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxamide', None]	341.185175	1.0924899999999995	positive	enamdisc	pluskal_enamine_5009_B13_id
ZNVOBXKUXYGWJY-UHFFFAOYSA-N	ZNVOBXKUXYGWJY	Cn1cc(S(=O)(=O)NCC(Cc2cc(Cl)ccc2)C(=O)O)cn1	Cn1cc(S(=O)(=O)NCC(Cc2cc(Cl)ccc2)C(=O)O)cn1	Z1738535692	['Z1738535692', '2-[(3-chlorophenyl)methyl]-3-(1-methyl-1H-pyrazole-4-sulfonamido)propanoic acid', 'Z1738535692', '2-[(3-chlorophenyl)methyl]-3-(1-methyl-1H-pyrazole-4-sulfonamido)propanoic acid', None]	357.055005	1.13258	both	enamdisc	pluskal_enamine_5009_B13_id
XUVTULXKGJHTLE-UHFFFAOYSA-N	XUVTULXKGJHTLE	O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1	O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1	Z2698188625	['Z2698188625', '1-(1,3-thiazol-2-yl)-4-[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carbonyl]piperazine', 'Z2698188625', '1-(1,3-thiazol-2-yl)-4-[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carbonyl]piperazine', None]	385.118416	2.11236	positive	enamdisc	pluskal_enamine_5009_B13_id
NGXQVEMMJSYNNL-UHFFFAOYSA-N	NGXQVEMMJSYNNL	CCc1cc(C(=O)NC2CCN(c3ccccc3F)C2)cc(=O)[nH]1	CCc1cc(C(=O)NC2CCN(c3ccccc3F)C2)cc(=O)[nH]1	AKOS033802466	['AKOS033802466', 'Z2210120281', '2-ethyl-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-4-carboxamide', '6-ethyl-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide', 'AKOS033802466', '6-ethyl-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide', None]	329.153955	2.4949600000000007	both	enamdisc	pluskal_enamine_5009_B13_id
YVIBTAGYMCYDFF-UHFFFAOYSA-N	YVIBTAGYMCYDFF	Cc1noc(CNC(=O)c2cc3ccccc3[nH]2)n1	Cc1noc(CNC(=O)c2cc3ccccc3[nH]2)n1	1179619-73-8	"['1179619-73-8'
 'N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole-2-carboxamide'
 'N-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-1H-indole-2-carboxamide'
 'AKOS005810711' 'VU0527043-1' 'F5871-3570']"	256.096026	1.19677	negative	enamdisc	pluskal_enamine_5009_B13_id
HWOXDSRCONDJOH-UHFFFAOYSA-N	HWOXDSRCONDJOH	CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1	CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1	AKOS034084513	"['AKOS034084513' 'Z2936914017'
 'methyl 5-[cyclohexyl(ethyl)sulfamoyl]-1H-pyrazole-3-carboxylate']"	315.125277	1.37688	both	enamdisc	pluskal_enamine_5009_B13_id
FRGSWWQJDHIGCP-UHFFFAOYSA-N	FRGSWWQJDHIGCP	Cc1c(S(=O)(=O)N(C)C(C(=O)O)c2ccccc2Cl)n(C)nc1	Cc1c(S(=O)(=O)N(C)C(C(=O)O)c2ccccc2Cl)n(C)nc1	AKOS033755188	['AKOS033755188', 'Z2066040410', '2-(2-Chlorophenyl)-2-[(2,4-dimethylpyrazol-3-yl)sulfonyl-methylamino]acetic acid', '2-(2-chlorophenyl)-2-(N-methyl-1,4-dimethyl-1H-pyrazole-5-sulfonamido)acetic acid', 'AKOS033755188', '2-(2-chlorophenyl)-2-(N-methyl-1,4-dimethyl-1H-pyrazole-5-sulfonamido)acetic acid', None]	357.055005	1.61089	positive	enamdisc	pluskal_enamine_5009_B14_id
SFMIJBWRQRVSDS-UHFFFAOYSA-N	SFMIJBWRQRVSDS	N#Cc1cnc(N2CCN(C(=O)C3CC3)CC2)cc1	N#Cc1cnc(N2CCN(C(=O)C3CC3)CC2)cc1	Oprea1_000723	['Oprea1_000723', '6-(4-cyclopropanecarbonylpiperazin-1-yl)pyridine-3-carbonitrile', 'Oprea1_000723', '6-(4-cyclopropanecarbonylpiperazin-1-yl)pyridine-3-carbonitrile', None]	256.132411	0.5765599999999997	positive	enamdisc	pluskal_enamine_5009_B14_id
GBPQNTGBJRYMAG-UHFFFAOYSA-N	GBPQNTGBJRYMAG	Cc1ccccc1C1CCN(C(=O)c2cn(CC(=O)N(C)C)nn2)C1	Cc1ccccc1C1CCN(C(=O)c2cn(CC(=O)N(C)C)nn2)C1	Z993564074	['Z993564074', 'N,N-dimethyl-2-[4-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]triazol-1-yl]acetamide', 'N,N-dimethyl-2-{4-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide', 'Z993564074', 'N,N-dimethyl-2-{4-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide', None]	341.185175	1.1402899999999998	positive	enamdisc	pluskal_enamine_5009_B14_id
UXDQCPHGHPXATQ-UHFFFAOYSA-N	UXDQCPHGHPXATQ	O=C1CCC(NC(=O)c2ccccc2C(F)(F)F)C(=O)N1	O=C1CCC(NC(=O)c2ccccc2C(F)(F)F)C(=O)N1	SCHEMBL5740904	"['SCHEMBL5740904' 'AKOS015310400' 'Z1269640758'
 'N-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)benzamide']"	300.072177	1.1309800000000003	negative	enamdisc	pluskal_enamine_5009_B14_id
DNKSSNQHINVSKH-UHFFFAOYSA-N	DNKSSNQHINVSKH	CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1	CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1	2-(2-ethyl-3-oxopiperazin-1-yl)-N-(3-fluorophenyl)acetamide	['2-(2-ethyl-3-oxopiperazin-1-yl)-N-(3-fluorophenyl)acetamide']	279.138305	0.5939899999999998	both	enamdisc	pluskal_enamine_5009_B14_id
SCVQIBGYIMABBN-RIJFORKLSA-N	SCVQIBGYIMABBN	O=C(NC1CC(Cn2ccnc2)CC1O)c1c(-c2ccc(Cl)cc2)[nH]nc1	O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1	Z3687057083	['Z3687057083', 'rac-3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-1H-pyrazole-4-carboxamide', 'Z3687057083', 'rac-3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-1H-pyrazole-4-carboxamide', None]	385.130553	2.06137	both	enamdisc	pluskal_enamine_5009_B14_id
ZZVKHMYNBYQNAB-UHFFFAOYSA-N	ZZVKHMYNBYQNAB	O=C1CN(C(=O)C2CCN(c3nn4cnnc4cc3)CC2)CCN1	O=C1CN(C(=O)C2CCN(c3nn4cnnc4cc3)CC2)CCN1	AKOS034194232	['AKOS034194232', 'Z332753008', '4-[1-([1,2,4]Triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]piperazin-2-one', '4-(1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carbonyl)piperazin-2-one', 'AKOS034194232', '4-(1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carbonyl)piperazin-2-one', None]	329.160023	-1.2957199999999969	both	enamdisc	pluskal_enamine_5009_B14_id
RGQOECDFEKEGMV-UHFFFAOYSA-N	RGQOECDFEKEGMV	CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1	CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1	Z3215927380	['Z3215927380', '4-methyl-2-[1-(propane-1-sulfonyl)piperidin-3-yl]-1H-imidazole-5-carboxylic acid', 'Z3215927380', '4-methyl-2-[1-(propane-1-sulfonyl)piperidin-3-yl]-1H-imidazole-5-carboxylic acid', None]	315.125277	1.17139	both	enamdisc	pluskal_enamine_5009_B14_id
BITXQLDSBJDCDU-UHFFFAOYSA-N	BITXQLDSBJDCDU	O=S(=O)(c1cccc(F)c1F)N1CCC(Oc2cc(F)ccc2)C1	O=S(=O)(c1cccc(F)c1F)N1CCC(Oc2cc(F)ccc2)C1	Z1653136478	['Z1653136478', '1-(2,3-difluorobenzenesulfonyl)-3-(3-fluorophenoxy)pyrrolidine', 'Z1653136478', '1-(2,3-difluorobenzenesulfonyl)-3-(3-fluorophenoxy)pyrrolidine', None]	357.064649	2.3754800000000005	missing	enamdisc	pluskal_enamine_5009_B15_id
RGABDSADSJTXCG-UHFFFAOYSA-N	RGABDSADSJTXCG	CN1Cc2ccccc2C(NC(=O)c2cc3c(CCC3)c(S(N)(=O)=O)c2)C1	CN1Cc2ccccc2C(NC(=O)c2cc3c(CCC3)c(S(N)(=O)=O)c2)C1	Z1522933896	['Z1522933896', 'N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-7-sulfamoyl-2,3-dihydro-1H-indene-5-carboxamide', 'Z1522933896', 'N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-7-sulfamoyl-2,3-dihydro-1H-indene-5-carboxamide', None]	385.146013	1.3576399999999995	both	enamdisc	pluskal_enamine_5009_B15_id
HKQNXRHYYDIJPA-UHFFFAOYSA-N	HKQNXRHYYDIJPA	Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1	Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1	Z445157192	['Z445157192', '2-[cyclopropylmethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid', '2-[N-(cyclopropylmethyl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamido]acetic acid', 'Z445157192', '2-[N-(cyclopropylmethyl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamido]acetic acid', None]	279.158292	0.7385099999999998	both	enamdisc	pluskal_enamine_5009_B15_id
MIWCGZKXMBJTGL-UHFFFAOYSA-N	MIWCGZKXMBJTGL	CCNC(=O)NC1CCN(S(=O)(=O)c2cn(C)nc2)CC1	CCNC(=O)NC1CCN(S(=O)(=O)c2cn(C)nc2)CC1	Z1256774141	['Z1256774141', '3-ethyl-1-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}urea', 'Z1256774141', '3-ethyl-1-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}urea', None]	315.136511	-0.2157099999999991	both	enamdisc	pluskal_enamine_5009_B15_id
PIYVKDNQQGLOFF-UHFFFAOYSA-N	PIYVKDNQQGLOFF	O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2	O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2	AKOS027072707	['AKOS027072707', 'Z2296019389', '2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)formamido]acetic acid', 'AKOS027072707', '2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)formamido]acetic acid', None]	342.121572	1.3080399999999996	both	enamdisc	pluskal_enamine_5009_B15_id
AQWOMZSMYLMBLS-UHFFFAOYSA-N	AQWOMZSMYLMBLS	Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12	Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12	2-methyl-2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanoic acid	['2-methyl-2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanoic acid']	329.173942	2.28209	both	enamdisc	pluskal_enamine_5009_B15_id
IMGJFYXLBSSGDE-UHFFFAOYSA-N	IMGJFYXLBSSGDE	O=C(CC1CCCCC1)Nc1c2cc[nH]c2ccc1	O=C(CC1CCCCC1)Nc1c2cc[nH]c2ccc1	Z994200454	['Z994200454' '2-cyclohexyl-N-(1H-indol-4-yl)acetamide']	256.157563	3.2677700000000014	positive	enamdisc	pluskal_enamine_5009_B15_id
UNPWQHWJRYMRME-UHFFFAOYSA-N	UNPWQHWJRYMRME	O=C(O)COC1CCN(S(=O)(=O)c2cnccc2)CC1	O=C(O)COC1CCN(S(=O)(=O)c2cnccc2)CC1	AKOS013191156	['AKOS013191156', '2-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyacetic acid', 'Z1165345941', '2-{[1-(pyridine-3-sulfonyl)piperidin-4-yl]oxy}acetic acid', 'AKOS013191156', '2-{[1-(pyridine-3-sulfonyl)piperidin-4-yl]oxy}acetic acid', None]	300.077993	0.2278900000000006	both	enamdisc	pluskal_enamine_5009_B15_id
WWBFKENVTAIUKO-UHFFFAOYSA-N	WWBFKENVTAIUKO	CNC(=O)c1nc(C(C)C)ncc1Br	CNC(=O)c1nc(C(C)C)ncc1Br	5-bromo-N-methyl-2-propan-2-ylpyrimidine-4-carboxamide	['5-bromo-N-methyl-2-propan-2-ylpyrimidine-4-carboxamide', 'Z2947348082', '5-bromo-N-methyl-2-(propan-2-yl)pyrimidine-4-carboxamide', '5-bromo-N-methyl-2-propan-2-ylpyrimidine-4-carboxamide', '5-bromo-N-methyl-2-(propan-2-yl)pyrimidine-4-carboxamide', None]	257.016374	1.61268	positive	enamdisc	pluskal_enamine_5009_B16_id
BOXLAIPBGXKYFZ-UHFFFAOYSA-N	BOXLAIPBGXKYFZ	CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1	CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1	AKOS026065121	['AKOS026065121', 'Z1532020675', '2-(3-acetamido-4-methylbenzenesulfonamido)-4-methylpentanoic acid', 'AKOS026065121', '2-(3-acetamido-4-methylbenzenesulfonamido)-4-methylpentanoic acid', None]	342.124943	1.1876899999999997	both	enamdisc	pluskal_enamine_5009_B16_id
SEEOKDLZZSKIHK-UHFFFAOYSA-N	SEEOKDLZZSKIHK	Cc1nn(C)c(C)c1CCC(=O)N1CCCC1C(=O)O	Cc1nn(C)c(C)c1CCC(=O)N1CCCC1C(=O)O	AKOS009368806	['AKOS009368806', 'Z398843724', '1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid', '1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid', 'AKOS009368806', '1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid', None]	279.158292	0.8810099999999998	both	enamdisc	pluskal_enamine_5009_B16_id
RKFQHROFFVCJMI-CRAIPNDOSA-N	RKFQHROFFVCJMI	CNC(=O)CC1CN(C(=O)NCCc2ccc(OC)c3ccccc23)CC1O	CNC(=O)C[C@@H]1CN(C(=O)NCCc2ccc(OC)c3ccccc23)C[C@H]1O	Z3686939621	['Z3686939621', 'rac-(3R,4S)-3-hydroxy-N-[2-(4-methoxynaphthalen-1-yl)ethyl]-4-[(methylcarbamoyl)methyl]pyrrolidine-1-carboxamide', 'Z3686939621', 'rac-(3R,4S)-3-hydroxy-N-[2-(4-methoxynaphthalen-1-yl)ethyl]-4-[(methylcarbamoyl)methyl]pyrrolidine-1-carboxamide', None]	385.200156	0.5837600000000018	both	enamdisc	pluskal_enamine_5009_B16_id
ZMXPIBLXJKYABU-UHFFFAOYSA-N	ZMXPIBLXJKYABU	COCC1(C)CCN(C(=O)Nc2cnc(-n3cccn3)cc2)CC1	COCC1(C)CCN(C(=O)Nc2cnc(-n3cccn3)cc2)CC1	4-(methoxymethyl)-4-methyl-N-[6-(1H-pyrazol-1-yl)pyridin-3-yl]piperidine-1-carboxamide	['4-(methoxymethyl)-4-methyl-N-[6-(1H-pyrazol-1-yl)pyridin-3-yl]piperidine-1-carboxamide']	329.185175	1.97708	both	enamdisc	pluskal_enamine_5009_B16_id
UMUPPBCBNASHRD-UHFFFAOYSA-N	UMUPPBCBNASHRD	OCC(NCC(O)c1c(Cl)cc(F)cc1)C1CCCCC1	OCC(NCC(O)c1c(Cl)cc(F)cc1)C1CCCCC1	2-{[2-(2-chloro-4-fluorophenyl)-2-hydroxyethyl]amino}-2-cyclohexylethan-1-ol	['2-{[2-(2-chloro-4-fluorophenyl)-2-hydroxyethyl]amino}-2-cyclohexylethan-1-ol']	315.140135	2.988590000000001	positive	enamdisc	pluskal_enamine_5009_B16_id
VKRNAFPMJJVJAX-UHFFFAOYSA-N	VKRNAFPMJJVJAX	Cc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2)c1	Cc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2)c1	Z2067640775	['Z2067640775', '3-methyl-5-(1-phenyl-1H-pyrazole-4-sulfonamido)benzoic acid', 'Z2067640775', '3-methyl-5-(1-phenyl-1H-pyrazole-4-sulfonamido)benzoic acid', None]	357.078327	1.89167	negative	enamdisc	pluskal_enamine_5009_B16_id
GKNKSHMVMYJJRE-UHFFFAOYSA-N	GKNKSHMVMYJJRE	CN(Cc1ccccc1F)C(=O)c1cccn2c(=O)[nH]nc12	CN(Cc1ccccc1F)C(=O)c1cccn2c(=O)[nH]nc12	AKOS033438143	['AKOS033438143', 'Z1574874961', 'N-[(2-fluorophenyl)methyl]-N-methyl-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide', 'AKOS033438143', 'N-[(2-fluorophenyl)methyl]-N-methyl-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide', None]	300.102254	2.01016	positive	enamdisc	pluskal_enamine_5009_B16_id
SDCFLIJTBWMUSN-PJYWTSEFSA-N	SDCFLIJTBWMUSN	O=C(NC1CC(Cn2cccn2)CC1O)c1c(C2CCC2)cn[nH]1	O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1c(C2CCC2)cn[nH]1	Z3687012978	['Z3687012978', 'rac-4-cyclobutyl-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-1H-pyrazole-5-carboxamide', 'Z3687012978', 'rac-4-cyclobutyl-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-1H-pyrazole-5-carboxamide', None]	329.185175	1.3337799999999993	both	enamdisc	pluskal_enamine_5009_B17_id
FPCSHGHFPXIRST-UHFFFAOYSA-N	FPCSHGHFPXIRST	COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1	COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1	Z2790328567	['Z2790328567', '2-[[3-(Dimethylamino)cyclobutyl]methylsulfamoyl]-4-methoxybenzoic acid', '4-methoxy-2-({[(1s,3s)-3-(dimethylamino)cyclobutyl]methyl}sulfamoyl)benzoic acid', 'Z2790328567', '4-methoxy-2-({[(1s,3s)-3-(dimethylamino)cyclobutyl]methyl}sulfamoyl)benzoic acid', None]	342.124943	0.3867700000000011	both	enamdisc	pluskal_enamine_5009_B17_id
CBORELGXJWJNFX-UHFFFAOYSA-N	CBORELGXJWJNFX	COc1cc(F)c(C(=O)N2CCC(c3ccccc3)C2)nc1	COc1cc(F)c(C(=O)N2CCC(c3ccccc3)C2)nc1	Z2767292502	['Z2767292502', '3-fluoro-5-methoxy-2-(3-phenylpyrrolidine-1-carbonyl)pyridine', 'Z2767292502', '3-fluoro-5-methoxy-2-(3-phenylpyrrolidine-1-carbonyl)pyridine', None]	300.127406	2.2871700000000006	positive	enamdisc	pluskal_enamine_5009_B17_id
VBARHCZKMLGRBB-UHFFFAOYSA-N	VBARHCZKMLGRBB	CCCC(C(=O)N1CCCCC1c1nocn1)C(C)C	CCCC(C(=O)N1CCCCC1c1nocn1)C(C)C	CHEMBL4958699	['CHEMBL4958699', 'AKOS033418857', 'Z1547433487', '1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-(propan-2-yl)pentan-1-one', 'CHEMBL4958699', '1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-(propan-2-yl)pentan-1-one', None]	279.194677	3.1407900000000017	positive	enamdisc	pluskal_enamine_5009_B17_id
GONAZKKEOHIYRJ-UHFFFAOYSA-N	GONAZKKEOHIYRJ	O=C(CCc1nc(-c2ccccn2)no1)N1CCC(CN2CCOCC2)CC1	O=C(CCc1nc(-c2ccccn2)no1)N1CCC(CN2CCOCC2)CC1	AKOS034517285	['AKOS034517285', 'Z653638852', '1-[4-(Morpholin-4-ylmethyl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one', '1-{4-[(morpholin-4-yl)methyl]piperidin-1-yl}-3-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', 'AKOS034517285', '1-{4-[(morpholin-4-yl)methyl]piperidin-1-yl}-3-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', None]	385.21139	1.2002699999999995	positive	enamdisc	pluskal_enamine_5009_B17_id
MSLUFEUEPZPPNR-UHFFFAOYSA-N	MSLUFEUEPZPPNR	Cc1c(C(=O)N2CCCS(=O)(=O)CC2)occ1	Cc1c(C(=O)N2CCCS(=O)(=O)CC2)occ1	Z1171629097	['Z1171629097', '(1,1-Dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone', '4-(3-methylfuran-2-carbonyl)-1lambda6,4-thiazepane-1,1-dione', 'Z1171629097', '4-(3-methylfuran-2-carbonyl)-1lambda6,4-thiazepane-1,1-dione', None]	257.072179	0.7393000000000001	missing	enamdisc	pluskal_enamine_5009_B17_id
CMDQBSFEYUJMBM-UHFFFAOYSA-N	CMDQBSFEYUJMBM	O=C(Nc1cc2c(cc1)OCCCO2)Nc1c(-c2nccs2)[nH]nc1	O=C(Nc1cc2c(cc1)OCCCO2)Nc1c(-c2nccs2)[nH]nc1	Z1892215636	['Z1892215636', '1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea', 'Z1892215636', '1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea', None]	357.08956	1.2724399999999998	both	enamdisc	pluskal_enamine_5009_B17_id
VUEPINIYKDLUCQ-UHFFFAOYSA-N	VUEPINIYKDLUCQ	CC(C)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1	CC(C)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1	Z1623894204	['Z1623894204', '1-benzoyl-4-[5-(propan-2-yl)-1,3-thiazol-2-yl]piperazine', 'Z1623894204', '1-benzoyl-4-[5-(propan-2-yl)-1,3-thiazol-2-yl]piperazine', None]	315.140533	2.738870000000001	positive	enamdisc	pluskal_enamine_5009_B17_id
KAOQDYPJLUYIJZ-UHFFFAOYSA-N	KAOQDYPJLUYIJZ	Cc1cc(-n2cccn2)nc(N2CCN(C(C)(C)C(N)=O)CC2)n1	Cc1cc(-n2cccn2)nc(N2CCN(C(C)(C)C(N)=O)CC2)n1	Z3019047257	['Z3019047257', '2-methyl-2-{4-[4-methyl-6-(1H-pyrazol-1-yl)pyrimidin-2-yl]piperazin-1-yl}propanamide', 'Z3019047257', '2-methyl-2-{4-[4-methyl-6-(1H-pyrazol-1-yl)pyrimidin-2-yl]piperazin-1-yl}propanamide', None]	329.196408	-0.2687099999999984	positive	enamdisc	pluskal_enamine_5009_B18_id
CCBUPSUVNOCDBU-UHFFFAOYSA-N	CCBUPSUVNOCDBU	Cn1c(C(F)F)nc2c1ccc(C(=O)N1CCCS(=O)(=O)CC1)c2	Cn1c(C(F)F)nc2c1ccc(C(=O)N1CCCS(=O)(=O)CC1)c2	AKOS031649540	['AKOS031649540', 'Z1986919563', '4-[2-(difluoromethyl)-1-methyl-1H-1,3-benzodiazole-5-carbonyl]-1lambda6,4-thiazepane-1,1-dione', 'AKOS031649540', '4-[2-(difluoromethyl)-1-methyl-1H-1,3-benzodiazole-5-carbonyl]-1lambda6,4-thiazepane-1,1-dione', None]	357.095869	1.23376	positive	enamdisc	pluskal_enamine_5009_B18_id
ZSAJLQBEBHUTAU-UHFFFAOYSA-N	ZSAJLQBEBHUTAU	c1cc(CNc2ccc(-c3cn4ccccc4n3)cc2)cnc1	c1cc(CNc2ccc(-c3cn4ccccc4n3)cc2)cnc1	4-{imidazo[1,2-a]pyridin-2-yl}-N-[(pyridin-3-yl)methyl]aniline	['4-{imidazo[1,2-a]pyridin-2-yl}-N-[(pyridin-3-yl)methyl]aniline']	300.137497	2.9788500000000013	positive	enamdisc	pluskal_enamine_5009_B18_id
CNXXSLWTWXHUMN-UHFFFAOYSA-N	CNXXSLWTWXHUMN	Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1	Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1	Z1265739804	['Z1265739804', '2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-4-yl)benzamide', 'Z1265739804', '2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-4-yl)benzamide', None]	280.096026	1.82227	both	enamdisc	pluskal_enamine_5009_B18_id
PXTJFSVZOBIQFX-QDIHITRGSA-N	PXTJFSVZOBIQFX	CN(C)c1ncnc(N2CC(O)CC2CNC(=O)C2CC(n3ccnc3)C2)c1	CN(C)c1ncnc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)c1	Z3686912506	['Z3686912506', 'N-{[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl}-3-(1H-imidazol-1-yl)cyclobutane-1-carboxamide', 'Z3686912506', 'N-{[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl}-3-(1H-imidazol-1-yl)cyclobutane-1-carboxamide', None]	385.222623	-0.3150199999999978	both	enamdisc	pluskal_enamine_5009_B18_id
KMURCBYJXNNZLL-UHFFFAOYSA-N	KMURCBYJXNNZLL	O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1	O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1	AKOS034061173	['AKOS034061173', 'Z2863937930', '2-cyclohexyl-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide', '2-cyclohexyl-N-{[4-(trifluoromethyl)-1H-imidazol-2-yl]methyl}cyclopropane-1-carboxamide', 'AKOS034061173', '2-cyclohexyl-N-{[4-(trifluoromethyl)-1H-imidazol-2-yl]methyl}cyclopropane-1-carboxamide', None]	315.155847	3.1516800000000016	both	enamdisc	pluskal_enamine_5009_B18_id
QERFUBXUMVIWAZ-UHFFFAOYSA-N	QERFUBXUMVIWAZ	CCc1nc2ncnn2c(Nc2ccc(F)cc2)c1	CCc1nc2ncnn2c(Nc2ccc(F)cc2)c1	5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine	"['5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine'
 'AKOS001800588' 'CCG-130258']"	257.107674	1.5392599999999996	both	enamdisc	pluskal_enamine_5009_B18_id
NJUVJWOFRRRAKK-UHFFFAOYSA-N	NJUVJWOFRRRAKK	COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1	COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1	Z1021320400	['Z1021320400', '2-[4-(4-methoxy-3-methylbenzenesulfonyl)-1,4-diazepan-1-yl]acetic acid', 'Z1021320400', '2-[4-(4-methoxy-3-methylbenzenesulfonyl)-1,4-diazepan-1-yl]acetic acid', None]	342.124943	0.1594900000000008	both	enamdisc	pluskal_enamine_5009_B18_id
TVVOMRYSTSSYHD-UHFFFAOYSA-N	TVVOMRYSTSSYHD	COC(CS(=O)(=O)Nc1c(C)cc(C(=O)O)cc1)C1CCOCC1	COC(CS(=O)(=O)Nc1c(C)cc(C(=O)O)cc1)C1CCOCC1	AKOS033912667	['AKOS033912667', '4-[2-methoxy-2-(oxan-4-yl)ethanesulfonamido]-3-methylbenzoic acid', 'AKOS033912667', '4-[2-methoxy-2-(oxan-4-yl)ethanesulfonamido]-3-methylbenzoic acid', None]	357.124608	1.3864899999999996	negative	enamdisc	pluskal_enamine_5009_B19_id
SNVUXBZBRGCJKX-UHFFFAOYSA-N	SNVUXBZBRGCJKX	O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCC3(CCO3)CC2)CC1	O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCC3(CCO3)CC2)CC1	Z1999683191	['Z1999683191', 'N-[1-(3-phenylpropanoyl)piperidin-4-yl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', 'Z1999683191', 'N-[1-(3-phenylpropanoyl)piperidin-4-yl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', None]	385.236542	2.519990000000001	positive	enamdisc	pluskal_enamine_5009_B19_id
ZRIIYWXZIJJNEL-UHFFFAOYSA-N	ZRIIYWXZIJJNEL	O=c1[nH]cnc2c(N3CCC(c4cc(F)c(F)cc4)CC3)nccc12	O=c1[nH]cnc2c(N3CCC(c4cc(F)c(F)cc4)CC3)nccc12	Z2505823485	['Z2505823485', '8-[4-(3,4-difluorophenyl)piperidin-1-yl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one', 'Z2505823485', '8-[4-(3,4-difluorophenyl)piperidin-1-yl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one', None]	342.129218	3.0164500000000016	both	enamdisc	pluskal_enamine_5009_B19_id
BVKNKUQYNDREIA-UHFFFAOYSA-N	BVKNKUQYNDREIA	CC1CC(Nc2nc(-c3ccccc3)ns2)CN1C1CC1	CC1CC(Nc2nc(-c3ccccc3)ns2)CN1C1CC1	N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-phenyl-1,2,4-thiadiazol-5-amine	['N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-phenyl-1,2,4-thiadiazol-5-amine']	300.140868	2.4815700000000005	positive	enamdisc	pluskal_enamine_5009_B19_id
NPBLPZWNUOHBFU-UHFFFAOYSA-N	NPBLPZWNUOHBFU	O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1	O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1	N-[3-(oxolan-2-yl)-1H-pyrazol-5-yl]benzamide	['N-[3-(oxolan-2-yl)-1H-pyrazol-5-yl]benzamide']	257.116427	2.02347	both	enamdisc	pluskal_enamine_5009_B19_id
JLQFNCZKYUSSSF-UHFFFAOYSA-N	JLQFNCZKYUSSSF	CC(C)n1ccc(CN2CCOc3ccccc3C2C(=O)O)n1	CC(C)n1ccc(CN2CCOc3ccccc3C2C(=O)O)n1	Z2996682694	['Z2996682694', '4-{[1-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', 'Z2996682694', '4-{[1-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', None]	315.158292	1.91247	positive	enamdisc	pluskal_enamine_5009_B19_id
BZGRMSUBDRETMB-UHFFFAOYSA-N	BZGRMSUBDRETMB	Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2	Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2	Z2967547751	['Z2967547751', '1-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl}piperidin-4-ol', 'Z2967547751', '1-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl}piperidin-4-ol', None]	280.109089	1.02748	positive	enamdisc	pluskal_enamine_5009_B19_id
DFMGJGXSXDJABO-UHFFFAOYSA-N	DFMGJGXSXDJABO	CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1	CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1	AKOS033926049	['AKOS033926049', 'Z2482869590', '2-(4-Fluorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid', '2-(4-fluorophenyl)-2-(4-methanesulfonyl-1,4-diazepan-1-yl)acetic acid', 'AKOS033926049', '2-(4-fluorophenyl)-2-(4-methanesulfonyl-1,4-diazepan-1-yl)acetic acid', None]	330.104956	0.8639900000000003	both	enamdisc	pluskal_enamine_5009_B19_id
BZOJSXFZLOUERF-UHFFFAOYSA-N	BZOJSXFZLOUERF	CCc1c(C(=O)N2CCCC(c3ccn[nH]3)C2)n2cc(Cl)ccc2n1	CCc1c(C(=O)N2CCCC(c3ccn[nH]3)C2)n2cc(Cl)ccc2n1	1-{6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carbonyl}-3-(1H-pyrazol-5-yl)piperidine	['1-{6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carbonyl}-3-(1H-pyrazol-5-yl)piperidine']	357.135638	2.9146600000000005	positive	enamdisc	pluskal_enamine_5009_B20_id
YONLUBDXWTXNSN-UHFFFAOYSA-N	YONLUBDXWTXNSN	CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1	CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1	Z1365934657	['Z1365934657', '5-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,3,4-tetrazole', 'Z1365934657', '5-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,3,4-tetrazole', None]	257.12766	1.0564699999999998	both	enamdisc	pluskal_enamine_5009_B20_id
QZOISQPVWIXUCE-UHFFFAOYSA-N	QZOISQPVWIXUCE	C=CCNC(=O)CNC(=O)c1cc(-n2ccnc2SC)ccc1	C=CCNC(=O)CNC(=O)c1cc(-n2ccnc2SC)ccc1	Z1611069298	['Z1611069298', '2-({3-[2-(methylsulfanyl)-1H-imidazol-1-yl]phenyl}formamido)-N-(prop-2-en-1-yl)acetamide', 'Z1611069298', '2-({3-[2-(methylsulfanyl)-1H-imidazol-1-yl]phenyl}formamido)-N-(prop-2-en-1-yl)acetamide', None]	330.115047	1.2734699999999997	both	enamdisc	pluskal_enamine_5009_B20_id
RPQUVVUXQVCROE-AWEZNQCLSA-N	RPQUVVUXQVCROE	Cc1cn(CC(=O)NCc2c(OC3CCNC3)cncc2)nc1	Cc1cn(CC(=O)NCc2c(O[C@H]3CCNC3)cncc2)nc1	Z2761534191	['Z2761534191', '2-(4-methyl-1H-pyrazol-1-yl)-N-({3-[(3S)-pyrrolidin-3-yloxy]pyridin-4-yl}methyl)acetamide', 'Z2761534191', '2-(4-methyl-1H-pyrazol-1-yl)-N-({3-[(3S)-pyrrolidin-3-yloxy]pyridin-4-yl}methyl)acetamide', None]	315.169525	0.0717900000000013	positive	enamdisc	pluskal_enamine_5009_B20_id
ZOXWEPBJRQMTAK-UHFFFAOYSA-N	ZOXWEPBJRQMTAK	COc1cccc2ncnc(N3CCN(CC4CN(C(C)C)CCO4)CC3)c12	COc1cccc2ncnc(N3CCN(CC4CN(C(C)C)CCO4)CC3)c12	5-methoxy-4-(4-{[4-(propan-2-yl)morpholin-2-yl]methyl}piperazin-1-yl)quinazoline	['5-methoxy-4-(4-{[4-(propan-2-yl)morpholin-2-yl]methyl}piperazin-1-yl)quinazoline']	385.247775	0.5981600000000014	positive	enamdisc	pluskal_enamine_5009_B20_id
XPPNHBVAQCPSCT-UHFFFAOYSA-N	XPPNHBVAQCPSCT	COc1c(OC)cc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1	COc1c(OC)cc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1	AKOS008592490	['AKOS008592490', 'Z32396686', 'N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3,4-dimethoxybenzamide', '2-[(3,4-dimethoxyphenyl)formamido]-N-(3,5-dimethylphenyl)acetamide', 'AKOS008592490', '2-[(3,4-dimethoxyphenyl)formamido]-N-(3,5-dimethylphenyl)acetamide', None]	342.157957	1.21958	both	enamdisc	pluskal_enamine_5009_B20_id
LJBYERFCALSPGJ-UHFFFAOYSA-N	LJBYERFCALSPGJ	Cc1c2OCCC(NC(=O)C3CC(C4CC4)=NO3)c2ccc1	Cc1c2OCCC(NC(=O)C3CC(C4CC4)=NO3)c2ccc1	Z3531161618	['Z3531161618', '3-cyclopropyl-N-(8-methyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide', 'Z3531161618', '3-cyclopropyl-N-(8-methyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide', None]	300.147393	1.91789	missing	enamdisc	pluskal_enamine_5009_B20_id
VLCFJHYJPAVXQT-UHFFFAOYSA-N	VLCFJHYJPAVXQT	Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1	Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1	1-(2-cyclohexyl-1-hydroxypropan-2-yl)-3-(1-methyl-1H-pyrazol-5-yl)urea	['1-(2-cyclohexyl-1-hydroxypropan-2-yl)-3-(1-methyl-1H-pyrazol-5-yl)urea']	280.189926	1.4922899999999997	both	enamdisc	pluskal_enamine_5009_B20_id
FZEYRVDOVTYNAR-UHFFFAOYSA-N	FZEYRVDOVTYNAR	Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1	Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1	Z2063942600	['Z2063942600', '1-methyl-4-[5-methyl-3-(pyridin-3-yl)-1,2-oxazole-4-carbonyl]-1,4-diazepane', 'Z2063942600', '1-methyl-4-[5-methyl-3-(pyridin-3-yl)-1,2-oxazole-4-carbonyl]-1,4-diazepane', None]	300.158626	1.33328	positive	enamdisc	pluskal_enamine_5009_B21_id
QFXQSPKEHLNPTG-UHFFFAOYSA-N	QFXQSPKEHLNPTG	COc1ccccc1C(CNC(=O)C1(C2CC2)CCOCC1)N1CCCCC1	COc1ccccc1C(CNC(=O)C1(C2CC2)CCOCC1)N1CCCCC1	Z1693802418	['Z1693802418', '4-cyclopropyl-N-[2-(2-methoxyphenyl)-2-(piperidin-1-yl)ethyl]oxane-4-carboxamide', 'Z1693802418', '4-cyclopropyl-N-[2-(2-methoxyphenyl)-2-(piperidin-1-yl)ethyl]oxane-4-carboxamide', None]	386.256943	3.028080000000001	positive	enamdisc	pluskal_enamine_5009_B21_id
KQYDCMPPWBRBEF-UHFFFAOYSA-N	KQYDCMPPWBRBEF	O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO	O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO	Z1566508004	['Z1566508004', '2-{4-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzoyl]morpholin-3-yl}ethan-1-ol', 'Z1566508004', '2-{4-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzoyl]morpholin-3-yl}ethan-1-ol', None]	342.169191	1.0830599999999997	both	enamdisc	pluskal_enamine_5009_B21_id
HTGXNSIVVUMMKF-UHFFFAOYSA-N	HTGXNSIVVUMMKF	N#Cc1c(N2CCCC2C2CCCOC2)nccc1	N#Cc1c(N2CCCC2C2CCCOC2)nccc1	Z2434045435	['Z2434045435', '2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile', 'Z2434045435', '2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile', None]	257.152812	1.91336	positive	enamdisc	pluskal_enamine_5009_B21_id
OIJDPORBLAQQHL-UHFFFAOYSA-N	OIJDPORBLAQQHL	N#Cc1c(-n2ccc(NC(=O)N3CCC(CCO)CC3)n2)cccc1F	N#Cc1c(-n2ccc(NC(=O)N3CCC(CCO)CC3)n2)cccc1F	Z1637981622	['Z1637981622', 'N-[1-(2-cyano-3-fluorophenyl)-1H-pyrazol-3-yl]-4-(2-hydroxyethyl)piperidine-1-carboxamide', 'Z1637981622', 'N-[1-(2-cyano-3-fluorophenyl)-1H-pyrazol-3-yl]-4-(2-hydroxyethyl)piperidine-1-carboxamide', None]	357.160103	1.88405	both	enamdisc	pluskal_enamine_5009_B21_id
SYUFLJPUUMSKBW-IUZLNWEFSA-N	SYUFLJPUUMSKBW	Cn1nnc2c1CCC(NC(=O)C1CC1c1ccc(Cl)cc1)C2	Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2	CHEMBL5005477	['CHEMBL5005477', 'rac-(1R,2R)-2-(4-chlorophenyl)-N-(1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazol-5-yl)cyclopropane-1-carboxamide', 'CHEMBL5005477', 'rac-(1R,2R)-2-(4-chlorophenyl)-N-(1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazol-5-yl)cyclopropane-1-carboxamide', None]	330.124739	2.08157	both	enamdisc	pluskal_enamine_5009_B21_id
ASJGAYJQTOALPG-UHFFFAOYSA-N	ASJGAYJQTOALPG	O=S(=O)(Nc1cnc(C2CC2)nc1)c1cscc1	O=S(=O)(Nc1cnc(C2CC2)nc1)c1cscc1	Z2067463201	['Z2067463201', 'N-(2-cyclopropylpyrimidin-5-yl)thiophene-3-sulfonamide', 'Z2067463201', 'N-(2-cyclopropylpyrimidin-5-yl)thiophene-3-sulfonamide', None]	281.029269	1.67297	both	enamdisc	pluskal_enamine_5009_B21_id
YSOQLXNTCZVXCS-UHFFFAOYSA-N	YSOQLXNTCZVXCS	CN(Cc1ccccc1)C(=O)CNC(=O)C1CC12CCNCC2	CN(Cc1ccccc1)C(=O)CNC(=O)C1CC12CCNCC2	Z2435371071	['Z2435371071', '2-({6-azaspiro[2.5]octan-1-yl}formamido)-N-benzyl-N-methylacetamide', 'Z2435371071', '2-({6-azaspiro[2.5]octan-1-yl}formamido)-N-benzyl-N-methylacetamide', None]	315.194677	1.0961899999999996	positive	enamdisc	pluskal_enamine_5009_B21_id
IPECUDJLYBMZNR-XHAYOOOLSA-N	IPECUDJLYBMZNR	O=C(NC1CC(Cn2cccn2)CC1O)c1cc2c(nc1)OCCC2	O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2c(nc1)OCCC2	rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-2H,3H,4H-pyrano[2,3-b]pyridine-6-carboxamide	['rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-2H,3H,4H-pyrano[2,3-b]pyridine-6-carboxamide']	342.169191	0.6007699999999994	both	enamdisc	pluskal_enamine_5009_B22_id
ZFLMXHMKUNHICH-UHFFFAOYSA-N	ZFLMXHMKUNHICH	O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1	O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1	AKOS033325768	"['AKOS033325768', 'Z1418842818', ""N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,3'-bipyrrolidine]-1'-carboxamide"", 'AKOS033325768', ""N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,3'-bipyrrolidine]-1'-carboxamide"", None]"	357.162331	2.1500700000000004	positive	enamdisc	pluskal_enamine_5009_B22_id
FDPVLLHCLODWES-UHFFFAOYSA-N	FDPVLLHCLODWES	O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1	O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1	1-(1-benzofuran-2-sulfonyl)azetidine-2-carboxylic acid	['1-(1-benzofuran-2-sulfonyl)azetidine-2-carboxylic acid']	281.035793	0.7439699999999998	negative	enamdisc	pluskal_enamine_5009_B22_id
LPOYEIMMXSJECJ-XZNKJRRYSA-N	LPOYEIMMXSJECJ	OC1CC(Cn2cccn2)CC1NCc1n[nH]c(C2CCC2)c1	O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1n[nH]c(C2CCC2)c1	rac-(1R,2R)-2-{[(5-cyclobutyl-1H-pyrazol-3-yl)methyl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol	['rac-(1R,2R)-2-{[(5-cyclobutyl-1H-pyrazol-3-yl)methyl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol']	315.20591	1.6935799999999996	both	enamdisc	pluskal_enamine_5009_B22_id
VAMHSIHFAIZLLV-BPWRPNSKSA-N	VAMHSIHFAIZLLV	OC1CC(Cn2ccnc2)CC1Nc1nccc2c(Br)cncc12	O[C@H]1CC(Cn2ccnc2)C[C@@H]1Nc1nccc2c(Br)cncc12	rac-(1R,2R)-2-[(5-bromo-2,7-naphthyridin-1-yl)amino]-4-[(1H-imidazol-1-yl)methyl]cyclopentan-1-ol	['rac-(1R,2R)-2-[(5-bromo-2,7-naphthyridin-1-yl)amino]-4-[(1H-imidazol-1-yl)methyl]cyclopentan-1-ol']	387.069472	2.0313699999999995	both	enamdisc	pluskal_enamine_5009_B22_id
CATJDVVULCPBLP-UHFFFAOYSA-N	CATJDVVULCPBLP	CC1CCCN(C(=O)c2c3c(ccc2)ncn3C)C1	CC1CCCN(C(=O)c2c3c(ccc2)ncn3C)C1	Z1978879816	['Z1978879816', '1-methyl-7-(3-methylpiperidine-1-carbonyl)-1H-1,3-benzodiazole', 'Z1978879816', '1-methyl-7-(3-methylpiperidine-1-carbonyl)-1H-1,3-benzodiazole', None]	257.152812	1.96227	positive	enamdisc	pluskal_enamine_5009_B22_id
XRWOALAGBXUEKX-UHFFFAOYSA-N	XRWOALAGBXUEKX	CCOCCNS(=O)(=O)c1cccc(N(C)CC(=O)NC)n1	CCOCCNS(=O)(=O)c1cccc(N(C)CC(=O)NC)n1	AKOS034142199	['AKOS034142199', 'Z3074709789', '2-[[6-(2-ethoxyethylsulfamoyl)pyridin-2-yl]-methylamino]-N-methylacetamide', '2-({6-[(2-ethoxyethyl)sulfamoyl]pyridin-2-yl}(methyl)amino)-N-methylacetamide', 'AKOS034142199', '2-({6-[(2-ethoxyethyl)sulfamoyl]pyridin-2-yl}(methyl)amino)-N-methylacetamide', None]	330.136176	-0.9100199999999976	both	enamdisc	pluskal_enamine_5009_B22_id
FAXUMUMKWFOJIE-UHFFFAOYSA-N	FAXUMUMKWFOJIE	CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1	CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1	AKOS034095565	['AKOS034095565', '3-(2-methylpropyl)-4-{1H-pyrrolo[3,2-c]pyridine-2-carbonyl}piperazin-2-one', 'AKOS034095565', '3-(2-methylpropyl)-4-{1H-pyrrolo[3,2-c]pyridine-2-carbonyl}piperazin-2-one', None]	300.158626	1.0664699999999996	both	enamdisc	pluskal_enamine_5009_B22_id
KCFNITBAUKJSIJ-UHFFFAOYSA-N	KCFNITBAUKJSIJ	O=C(Cc1cc(F)ccc1)NCC(=O)N1CCNC(=O)C1c1ccccc1F	O=C(Cc1cc(F)ccc1)NCC(=O)N1CCNC(=O)C1c1ccccc1F	Z1656153286	['Z1656153286', '2-(3-fluorophenyl)-N-{2-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}acetamide', 'Z1656153286', '2-(3-fluorophenyl)-N-{2-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}acetamide', None]	387.139448	1.21378	both	enamdisc	pluskal_enamine_5009_C3_id
WELBPPLYFYQKHD-UHFFFAOYSA-N	WELBPPLYFYQKHD	COc1ccccc1N1CCC(NC(=O)c2nn(C)c(=O)cc2)CC1	COc1ccccc1N1CCC(NC(=O)c2nn(C)c(=O)cc2)CC1	AKOS034729012	['AKOS034729012', 'Z955723318', 'N-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methyl-6-oxopyridazine-3-carboxamide', 'N-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide', 'AKOS034729012', 'N-[1-(2-methoxyphenyl)piperidin-4-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide', None]	342.169191	1.18986	positive	enamdisc	pluskal_enamine_5009_C3_id
FPOJXRABNYQMSN-UHFFFAOYSA-N	FPOJXRABNYQMSN	CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1	CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1	Z2032839853	['Z2032839853', '3-{4-[3-(propan-2-yl)furan-2-carbonyl]piperazin-1-yl}pyridazine', 'Z2032839853', '3-{4-[3-(propan-2-yl)furan-2-carbonyl]piperazin-1-yl}pyridazine', None]	300.158626	1.66537	positive	enamdisc	pluskal_enamine_5009_C3_id
JITLEMRIAXMDQR-UHFFFAOYSA-N	JITLEMRIAXMDQR	Cc1c(C(=O)O)sc(S(=O)(=O)NCCc2ncn[nH]2)c1	Cc1c(C(=O)O)sc(S(=O)(=O)NCCc2ncn[nH]2)c1	AKOS013873267	['AKOS013873267', 'Z1233250640', '3-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]thiophene-2-carboxylic acid', '3-methyl-5-{[2-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid', 'AKOS013873267', '3-methyl-5-{[2-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid', None]	316.029997	0.1216799999999996	both	enamdisc	pluskal_enamine_5009_C3_id
ROISVBAHEDZERP-UHFFFAOYSA-N	ROISVBAHEDZERP	Cc1ccc(C(NC2CCCCC2)c2cc(S(C)(=O)=O)ccc2)cc1	Cc1ccc(C(NC2CCCCC2)c2cc(S(C)(=O)=O)ccc2)cc1	Z1272031130	['Z1272031130', 'N-[(3-methanesulfonylphenyl)(4-methylphenyl)methyl]cyclohexanamine', 'Z1272031130', 'N-[(3-methanesulfonylphenyl)(4-methylphenyl)methyl]cyclohexanamine', None]	357.17625	4.138080000000004	positive	enamdisc	pluskal_enamine_5009_C3_id
JVETVQSTBZUAKX-UHFFFAOYSA-N	JVETVQSTBZUAKX	CC(=O)NC(C(=O)Nc1ccn[nH]1)c1ccccc1	CC(=O)NC(C(=O)Nc1ccn[nH]1)c1ccccc1	Z1126979215	['Z1126979215', '2-acetamido-2-phenyl-N-(1H-pyrazol-3-yl)acetamide', 'Z1126979215', '2-acetamido-2-phenyl-N-(1H-pyrazol-3-yl)acetamide', None]	258.111676	0.7902799999999993	negative	enamdisc	pluskal_enamine_5009_C3_id
BFTSMTMQNWLQOZ-UHFFFAOYSA-N	BFTSMTMQNWLQOZ	Cc1cc(C)c(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)cc1	Cc1cc(C)c(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)cc1	Z1802415992	['Z1802415992', '3-[1-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-1-[3-(hydroxymethyl)oxolan-3-yl]urea', 'Z1802415992', '3-[1-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-1-[3-(hydroxymethyl)oxolan-3-yl]urea', None]	330.169191	1.0819999999999992	both	enamdisc	pluskal_enamine_5009_C3_id
MDAHSPPTJDLOBW-UHFFFAOYSA-N	MDAHSPPTJDLOBW	Cc1cc(OCC(O)Cn2cc(C)nn2)c(Cl)cc1	Cc1cc(OCC(O)Cn2cc(C)nn2)c(Cl)cc1	Z2983059052	['Z2983059052', '1-(2-chloro-5-methylphenoxy)-3-(4-methyl-1H-1,2,3-triazol-1-yl)propan-2-ol', 'Z2983059052', '1-(2-chloro-5-methylphenoxy)-3-(4-methyl-1H-1,2,3-triazol-1-yl)propan-2-ol', None]	281.093104	1.4164100000000002	missing	enamdisc	pluskal_enamine_5009_C3_id
KHNNPJPABMNDBI-UHFFFAOYSA-N	KHNNPJPABMNDBI	Cc1c(NC(=O)N2CCC(C3CC3)C2)ccc(C(=O)N2CCOCC2)c1	Cc1c(NC(=O)N2CCC(C3CC3)C2)ccc(C(=O)N2CCOCC2)c1	AKOS033428708	['AKOS033428708', 'Z1560808855', '3-cyclopropyl-N-[2-methyl-4-(morpholine-4-carbonyl)phenyl]pyrrolidine-1-carboxamide', 'AKOS033428708', '3-cyclopropyl-N-[2-methyl-4-(morpholine-4-carbonyl)phenyl]pyrrolidine-1-carboxamide', None]	357.205242	2.24119	positive	enamdisc	pluskal_enamine_5009_C4_id
YPMFQZPJPIYHFD-WDEREUQCSA-N	YPMFQZPJPIYHFD	Cc1cc(C)c(CNC(=O)c2n[nH]c3c2CC(C)OC3C)c(=O)[nH]1	Cc1cc(C)c(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c(=O)[nH]1	rac-(5R,7S)-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide	['rac-(5R,7S)-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide']	330.169191	2.2386699999999995	both	enamdisc	pluskal_enamine_5009_C4_id
DGAOVYZEGRVXIL-UHFFFAOYSA-N	DGAOVYZEGRVXIL	c1c(C2CC2)nnn1C1CCN(Cc2nnnn2C2CC2)C1	c1c(C2CC2)nnn1C1CCN(Cc2nnnn2C2CC2)C1	Z2951237653	['Z2951237653', '1-cyclopropyl-5-{[3-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3,4-tetrazole', 'Z2951237653', '1-cyclopropyl-5-{[3-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3,4-tetrazole', None]	300.181093	0.8144799999999996	positive	enamdisc	pluskal_enamine_5009_C4_id
VAMQDPFOSNOIRV-UHFFFAOYSA-N	VAMQDPFOSNOIRV	O=C(O)CCC(=O)N1CCOC(c2ccc(F)cc2)C1	O=C(O)CCC(=O)N1CCOC(c2ccc(F)cc2)C1	AKOS010173506	"['AKOS010173506' 'Z608680402'
 '4-[2-(4-fluorophenyl)morpholin-4-yl]-4-oxobutanoic acid']"	281.106336	1.5356899999999998	both	enamdisc	pluskal_enamine_5009_C4_id
YQWSSZMVSSPISF-UHFFFAOYSA-N	YQWSSZMVSSPISF	Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C)(c2cc(Cl)ccc2)CC1	Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C)(c2cc(Cl)ccc2)CC1	AKOS031685604	['AKOS031685604', 'Z2007959989', '4-(3-chlorophenyl)-4-methyl-1-[4-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-yl]piperidine', 'AKOS031685604', '4-(3-chlorophenyl)-4-methyl-1-[4-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-yl]piperidine', None]	387.182588	2.772570000000001	positive	enamdisc	pluskal_enamine_5009_C4_id
DLRMCZVMVQBQDU-UHFFFAOYSA-N	DLRMCZVMVQBQDU	COCCn1cc(S(=O)(=O)N2CC(N3CCCC3)CC2C)cn1	COCCn1cc(S(=O)(=O)N2CC(N3CCCC3)CC2C)cn1	Z2069833763	"['Z2069833763', ""1'-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]sulfonyl}-5'-methyl-1,3'-bipyrrolidine"", 'Z2069833763', ""1'-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]sulfonyl}-5'-methyl-1,3'-bipyrrolidine"", None]"	342.172562	0.6687900000000009	positive	enamdisc	pluskal_enamine_5009_C4_id
WVHHSIOSZYMZIQ-UHFFFAOYSA-N	WVHHSIOSZYMZIQ	O=C1CCCN1CCN1c2c3c(cccc3ccc2)S1(=O)=O	O=C1CCCN1CCN1c2c3c(cccc3ccc2)S1(=O)=O	AKOS034712863	['AKOS034712863', 'Z930789940', '1-[2-(2,2-Dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]pyrrolidin-2-one', '3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.0,4,12]dodeca-1(12),4,6,8,10-pentaene-2,2-dione', 'AKOS034712863', '3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.0,4,12]dodeca-1(12),4,6,8,10-pentaene-2,2-dione', None]	316.088163	1.0538600000000002	positive	enamdisc	pluskal_enamine_5009_C4_id
WSJHHNJELFWOGA-UHFFFAOYSA-N	WSJHHNJELFWOGA	CN(Cc1ncn[nH]1)C(=O)C1CCC(F)(F)CC1	CN(Cc1ncn[nH]1)C(=O)C1CCC(F)(F)CC1	AKOS020915100	['AKOS020915100', 'Z1525623323', '4,4-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide', '4,4-difluoro-N-methyl-N-[(4H-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide', 'AKOS020915100', '4,4-difluoro-N-methyl-N-[(4H-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide', None]	258.129218	1.5338899999999998	both	enamdisc	pluskal_enamine_5009_C4_id
WCZRSDCLHSCPTG-UHFFFAOYSA-N	WCZRSDCLHSCPTG	CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1	CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1	AKOS026786983	['AKOS026786983', '4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid', 'AKOS026786983', '4-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid', None]	316.103477	2.4733800000000006	both	enamdisc	pluskal_enamine_5009_C5_id
CBXOBQUODNICJI-UHFFFAOYSA-N	CBXOBQUODNICJI	Cc1c(C(=O)NC2(C(=O)O)CCOCC2)ccc(F)c1	Cc1c(C(=O)NC2(C(=O)O)CCOCC2)ccc(F)c1	AKOS026787975	['AKOS026787975', 'Z1650048092', '4-(4-fluoro-2-methylbenzamido)oxane-4-carboxylic acid', 'AKOS026787975', '4-(4-fluoro-2-methylbenzamido)oxane-4-carboxylic acid', None]	281.106336	1.3882999999999994	negative	enamdisc	pluskal_enamine_5009_C5_id
WMCKHJBDYCCBJX-UHFFFAOYSA-N	WMCKHJBDYCCBJX	Cc1nc2ccccc2c(C(=O)N(C)C(C)CO)c1	Cc1nc2ccccc2c(C(=O)N(C)C(C)CO)c1	Z1511666581	['Z1511666581', 'N-(1-hydroxypropan-2-yl)-N,2-dimethylquinoline-4-carboxamide', 'Z1511666581', 'N-(1-hydroxypropan-2-yl)-N,2-dimethylquinoline-4-carboxamide', None]	258.136828	1.4581799999999998	positive	enamdisc	pluskal_enamine_5009_C5_id
FMUNDNTWDAOBAO-UHFFFAOYSA-N	FMUNDNTWDAOBAO	COCC1(C)CCN(C(=O)Nc2cn(-c3ncccn3)nc2)CC1	COCC1(C)CCN(C(=O)Nc2cn(-c3ncccn3)nc2)CC1	Z1585272066	['Z1585272066', '4-(methoxymethyl)-4-methyl-N-[1-(pyrimidin-2-yl)-1H-pyrazol-4-yl]piperidine-1-carboxamide', 'Z1585272066', '4-(methoxymethyl)-4-methyl-N-[1-(pyrimidin-2-yl)-1H-pyrazol-4-yl]piperidine-1-carboxamide', None]	330.180424	1.3720799999999993	both	enamdisc	pluskal_enamine_5009_C5_id
DTNQPRPOFDQHKK-UHFFFAOYSA-N	DTNQPRPOFDQHKK	CC(C)N1CCC(N(C)C(=O)c2cnc3[nH]ccc3c2)CC1	CC(C)N1CCC(N(C)C(=O)c2cnc3[nH]ccc3c2)CC1	Z2261959415	['Z2261959415', 'N-methyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', 'Z2261959415', 'N-methyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide', None]	300.195011	2.02457	positive	enamdisc	pluskal_enamine_5009_C5_id
MNFWGSLZIPJYGA-CQSZACIVSA-N	MNFWGSLZIPJYGA	CCc1noc(CN(C)C(=O)c2nc(C)c(C)c(N3CCC(N(C)C)C3)n2)n1	CCc1noc(CN(C)C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)n1	Z3686939760	['Z3686939760', '4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide', 'Z3686939760', '4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide', None]	387.238273	0.7971800000000011	positive	enamdisc	pluskal_enamine_5009_C5_id
PJBWMOGLFHNIMK-UHFFFAOYSA-N	PJBWMOGLFHNIMK	O=C(CN1CCOc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1	O=C(CN1CCOc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1	Z644429398	['Z644429398', '2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one', 'Z644429398', '2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one', None]	357.205242	0.9033799999999994	positive	enamdisc	pluskal_enamine_5009_C5_id
JPWCCFGBYMHVSE-UHFFFAOYSA-N	JPWCCFGBYMHVSE	Cc1nc(-c2cc(NC(=O)NC(C)CN3CCCC3=O)ccc2)n[nH]1	Cc1nc(-c2cc(NC(=O)NC(C)CN3CCCC3=O)ccc2)n[nH]1	AKOS033053324	['AKOS033053324', 'Z1117087710', '1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea', 'AKOS033053324', '1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea', None]	342.180424	1.0971799999999992	both	enamdisc	pluskal_enamine_5009_C5_id
JRUVOZWHSGEUJW-NSHDSACASA-N	JRUVOZWHSGEUJW	COc1c2ccnc(N3CCCC(O)C3)c2ccc1	COc1c2ccnc(N3CCC[C@H](O)C3)c2ccc1	(3S)-1-(5-methoxyisoquinolin-1-yl)piperidin-3-ol	['(3S)-1-(5-methoxyisoquinolin-1-yl)piperidin-3-ol']	258.136828	0.93306	positive	enamdisc	pluskal_enamine_5009_C6_id
ZUCLPKIHSSHZEL-NGKGQXKNSA-N	ZUCLPKIHSSHZEL	O=C(CCc1n[nH]c2c1CCCC2)NC1CC(Cn2cccn2)CC1O	O=C(CCc1n[nH]c2c1CCCC2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O	Z3687014654	['Z3687014654', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide', 'Z3687014654', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide', None]	357.216475	1.209369999999999	both	enamdisc	pluskal_enamine_5009_C6_id
LWOFIGCJNBSQNL-UHFFFAOYSA-N	LWOFIGCJNBSQNL	CC(NC(=O)c1noc2c1COCC2)(C(=O)O)c1ccccc1	CC(NC(=O)c1noc2c1COCC2)(C(=O)O)c1ccccc1	Z2690969751	['Z2690969751', '2-phenyl-2-({4H,6H,7H-pyrano[3,4-d][1,2]oxazol-3-yl}formamido)propanoic acid', 'Z2690969751', '2-phenyl-2-({4H,6H,7H-pyrano[3,4-d][1,2]oxazol-3-yl}formamido)propanoic acid', None]	316.105922	1.2582599999999995	negative	enamdisc	pluskal_enamine_5009_C6_id
ONMOHFBRAJKAHH-UHFFFAOYSA-N	ONMOHFBRAJKAHH	O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1	O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1	Z2439715860	['Z2439715860', 'N-[2-(5-chlorothiophen-2-yl)pyrimidin-5-yl]-1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide', 'Z2439715860', 'N-[2-(5-chlorothiophen-2-yl)pyrimidin-5-yl]-1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide', None]	388.037244	3.5139700000000014	both	enamdisc	pluskal_enamine_5009_C6_id
CXJRYLDWOZVNBL-UHFFFAOYSA-N	CXJRYLDWOZVNBL	Cn1nccc1C(=O)NCCc1nc(-c2cc(Cl)ccc2)no1	Cn1nccc1C(=O)NCCc1nc(-c2cc(Cl)ccc2)no1	Z1207241152	['Z1207241152', 'N-{2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-methyl-1H-pyrazole-5-carboxamide', 'Z1207241152', 'N-{2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-methyl-1H-pyrazole-5-carboxamide', None]	331.083602	1.60656	both	enamdisc	pluskal_enamine_5009_C6_id
GSMZNPBPIVOYSD-UHFFFAOYSA-N	GSMZNPBPIVOYSD	O=C(CC1CCCS(=O)(=O)C1)N1CCCC1CN1CCCCC1	O=C(CC1CCCS(=O)(=O)C1)N1CCCC1CN1CCCCC1	Z2220147367	['Z2220147367', '3-(2-oxo-2-{2-[(piperidin-1-yl)methyl]pyrrolidin-1-yl}ethyl)-1lambda6-thiane-1,1-dione', 'Z2220147367', '3-(2-oxo-2-{2-[(piperidin-1-yl)methyl]pyrrolidin-1-yl}ethyl)-1lambda6-thiane-1,1-dione', None]	342.197714	1.6781999999999997	positive	enamdisc	pluskal_enamine_5009_C6_id
VZQRHZTWZFWYFZ-UHFFFAOYSA-N	VZQRHZTWZFWYFZ	CC(c1cc(F)c(F)cc1)n1cc(CNC(N)=O)nn1	CC(c1cc(F)c(F)cc1)n1cc(CNC(N)=O)nn1	Z2846310399	['Z2846310399', '({1-[1-(3,4-difluorophenyl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)urea', 'Z2846310399', '({1-[1-(3,4-difluorophenyl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)urea', None]	281.108816	1.2244799999999996	positive	enamdisc	pluskal_enamine_5009_C6_id
WPFRXXFOEBGPEE-UHFFFAOYSA-N	WPFRXXFOEBGPEE	Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1	Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1	Z2217702517	['Z2217702517', '4-tert-butyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine', 'Z2217702517', '4-tert-butyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine', None]	300.206245	1.7965699999999996	positive	enamdisc	pluskal_enamine_5009_C6_id
WMBPSEIHCSWBBJ-CHWSQXEVSA-N	WMBPSEIHCSWBBJ	NC1c2ccccc2CC1NS(=O)(=O)N1CCCC1	N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1	Z2932003058	['Z2932003058', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]pyrrolidine-1-sulfonamide', 'Z2932003058', 'N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]pyrrolidine-1-sulfonamide', None]	281.119798	0.4318799999999996	positive	enamdisc	pluskal_enamine_5009_C7_id
MZICCJAZCMITSX-UHFFFAOYSA-N	MZICCJAZCMITSX	CCn1nc(C)cc1C(=O)NCCCN1CCN(c2ncccn2)CC1	CCn1nc(C)cc1C(=O)NCCCN1CCN(c2ncccn2)CC1	Z998299122	['Z998299122', '1-ethyl-3-methyl-N-{3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-1H-pyrazole-5-carboxamide', 'Z998299122', '1-ethyl-3-methyl-N-{3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-1H-pyrazole-5-carboxamide', None]	357.227708	0.4534900000000015	positive	enamdisc	pluskal_enamine_5009_C7_id
FAYZLNJLDINWMG-LLVKDONJSA-N	FAYZLNJLDINWMG	Cc1nn(C)c2c1cc(NC(=O)C1CC1(C)C)cn2	Cc1nn(C)c2c1cc(NC(=O)[C@H]1CC1(C)C)cn2	Z1505806707	['Z1505806707', '(1S)-N-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-2,2-dimethylcyclopropane-1-carboxamide', 'Z1505806707', '(1S)-N-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-2,2-dimethylcyclopropane-1-carboxamide', None]	258.148061	1.3975799999999996	both	enamdisc	pluskal_enamine_5009_C7_id
DKOOKWHIJDRESE-UHFFFAOYSA-N	DKOOKWHIJDRESE	Cc1c(NC(=O)c2cc(N3CCOCC3)cnc2)cc(Cc2ccccn2)cc1	Cc1c(NC(=O)c2cc(N3CCOCC3)cnc2)cc(Cc2ccccn2)cc1	Z2012791209	['Z2012791209', 'N-{2-methyl-5-[(pyridin-2-yl)methyl]phenyl}-5-(morpholin-4-yl)pyridine-3-carboxamide', 'Z2012791209', 'N-{2-methyl-5-[(pyridin-2-yl)methyl]phenyl}-5-(morpholin-4-yl)pyridine-3-carboxamide', None]	388.189926	2.48466	both	enamdisc	pluskal_enamine_5009_C7_id
BZDJRURCVLOTAS-UHFFFAOYSA-N	BZDJRURCVLOTAS	O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOC3CC32)c1	O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOC3CC32)c1	Z2204821407	['Z2204821407', '3-fluoro-5-{2-oxa-5-azabicyclo[4.1.0]heptane-5-sulfonyl}benzoic acid', 'Z2204821407', '3-fluoro-5-{2-oxa-5-azabicyclo[4.1.0]heptane-5-sulfonyl}benzoic acid', None]	301.042022	0.5229799999999998	negative	enamdisc	pluskal_enamine_5009_C7_id
LVRUAKJQXBCSMP-UHFFFAOYSA-N	LVRUAKJQXBCSMP	COc1cc(N2CCCN(c3nc(C)nc(C)c3)CC2)cc(OC)c1	COc1cc(N2CCCN(c3nc(C)nc(C)c3)CC2)cc(OC)c1	Z1411218066	['Z1411218066', '1-(3,5-dimethoxyphenyl)-4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepane', 'Z1411218066', '1-(3,5-dimethoxyphenyl)-4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepane', None]	342.205576	1.03188	positive	enamdisc	pluskal_enamine_5009_C7_id
NVNLCGWLRXWVLH-UHFFFAOYSA-N	NVNLCGWLRXWVLH	COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1	COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1	AKOS033448499	['AKOS033448499', 'Z1589226272', '4-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-5-methyl-1,4-oxazepane', 'AKOS033448499', '4-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-5-methyl-1,4-oxazepane', None]	316.142307	1.70406	positive	enamdisc	pluskal_enamine_5009_C7_id
LFJMHSHDTJREIQ-UHFFFAOYSA-N	LFJMHSHDTJREIQ	CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1	CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1	Z1356678528	['Z1356678528', '2,4-dichloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-6-hydroxybenzamide', 'Z1356678528', '2,4-dichloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-6-hydroxybenzamide', None]	331.085432	1.15748	both	enamdisc	pluskal_enamine_5009_C7_id
QYFURCHUPNJIDS-UHFFFAOYSA-N	QYFURCHUPNJIDS	CC(C(=O)Nc1cnc2c(F)cccc2c1)C1CCC(=O)N1	CC(C(=O)Nc1cnc2c(F)cccc2c1)C1CCC(=O)N1	Z2715504215	['Z2715504215', 'N-(8-fluoroquinolin-3-yl)-2-(5-oxopyrrolidin-2-yl)propanamide', 'Z2715504215', 'N-(8-fluoroquinolin-3-yl)-2-(5-oxopyrrolidin-2-yl)propanamide', None]	301.122655	1.4180699999999995	both	enamdisc	pluskal_enamine_5009_C8_id
NRIKQMMLSFDUDH-UHFFFAOYSA-N	NRIKQMMLSFDUDH	Cc1cc(C)cc(CC(C)NC(=O)N2CCCCC2C2CNC(=O)C2)c1	Cc1cc(C)cc(CC(C)NC(=O)N2CCCCC2C2CNC(=O)C2)c1	N-[1-(3,5-dimethylphenyl)propan-2-yl]-2-(5-oxopyrrolidin-3-yl)piperidine-1-carboxamide	['N-[1-(3,5-dimethylphenyl)propan-2-yl]-2-(5-oxopyrrolidin-3-yl)piperidine-1-carboxamide']	357.241627	2.7705100000000007	positive	enamdisc	pluskal_enamine_5009_C8_id
MIJUVLZBZVUXNA-UHFFFAOYSA-N	MIJUVLZBZVUXNA	Cc1c(C#N)ccc(C(=O)Nc2nn3CCCCc3c2)n1	Cc1c(C#N)ccc(C(=O)Nc2nn3CCCCc3c2)n1	Z2093973394	['Z2093973394', '5-cyano-6-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}pyridine-2-carboxamide', 'Z2093973394', '5-cyano-6-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}pyridine-2-carboxamide', None]	281.12766	1.44735	positive	enamdisc	pluskal_enamine_5009_C8_id
ZRETYDNBHBKXJH-UKKPGEIXSA-N	ZRETYDNBHBKXJH	Cc1cc(CCC(=O)NC2CC(Cn3cccn3)CC2O)cc(C)n1	Cc1cc(CCC(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc(C)n1	rac-3-(2,6-dimethylpyridin-4-yl)-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]propanamide	['rac-3-(2,6-dimethylpyridin-4-yl)-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]propanamide']	342.205576	1.61931	both	enamdisc	pluskal_enamine_5009_C8_id
IEPCSOMSJWZKNZ-UHFFFAOYSA-N	IEPCSOMSJWZKNZ	Cc1c(F)c(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)ccc1	Cc1c(F)c(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)ccc1	AKOS034124453	['AKOS034124453', 'Z3016333827', '1-(2-fluoro-3-methylphenyl)-3-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]urea', '1-(2-fluoro-3-methylphenyl)-3-{1-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea', 'AKOS034124453', '1-(2-fluoro-3-methylphenyl)-3-{1-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea', None]	331.105623	2.60898	both	enamdisc	pluskal_enamine_5009_C8_id
DQZXTBIKJZWDOK-UHFFFAOYSA-N	DQZXTBIKJZWDOK	Cc1nn(-c2c(F)cc(NC(=O)C3CCN(C)C3)cc2)c(C)c1	Cc1nn(-c2c(F)cc(NC(=O)C3CCN(C)C3)cc2)c(C)c1	Z1131027645	['Z1131027645', 'N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]-1-methylpyrrolidine-3-carboxamide', 'Z1131027645', 'N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]-1-methylpyrrolidine-3-carboxamide', None]	316.16994	1.8384	both	enamdisc	pluskal_enamine_5009_C8_id
RZXOTONNIVERHW-UHFFFAOYSA-N	RZXOTONNIVERHW	Cn1c(C2C(C3CC3)CCN2C(=O)COCCc2cc(F)ccc2)n[nH]c1=O	Cn1c(C2C(C3CC3)CCN2C(=O)COCCc2cc(F)ccc2)n[nH]c1=O	Z3686720469	['Z3686720469', '3-(3-cyclopropyl-1-{2-[2-(3-fluorophenyl)ethoxy]acetyl}pyrrolidin-2-yl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one', 'Z3686720469', '3-(3-cyclopropyl-1-{2-[2-(3-fluorophenyl)ethoxy]acetyl}pyrrolidin-2-yl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	388.191069	2.59687	positive	enamdisc	pluskal_enamine_5009_C8_id
RGMCDLDGNYOGMH-UHFFFAOYSA-N	RGMCDLDGNYOGMH	O=C(NCC1CCCNC1)c1n[nH]c2ccccc12	O=C(NCC1CCCNC1)c1n[nH]c2ccccc12	AKOS011065057	['AKOS011065057', 'N-[(piperidin-3-yl)methyl]-1H-indazole-3-carboxamide', 'AKOS011065057', 'N-[(piperidin-3-yl)methyl]-1H-indazole-3-carboxamide', None]	258.148061	0.8091700000000003	both	enamdisc	pluskal_enamine_5009_C8_id
BBSHSMCSPRFMHK-UHFFFAOYSA-N	BBSHSMCSPRFMHK	COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C	COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C	Z942409254	['Z942409254', 'N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1,3,5-tetramethylpyrazole-4-carboxamide', 'N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1,3,5-tetramethyl-1H-pyrazole-4-carboxamide', 'Z942409254', 'N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1,3,5-tetramethyl-1H-pyrazole-4-carboxamide', None]	316.189926	1.5389099999999996	positive	enamdisc	pluskal_enamine_5009_C9_id
PMFHBNLDQVCDDX-UHFFFAOYSA-N	PMFHBNLDQVCDDX	O=C(CC1CCCCC1)NC1CCC(C(=O)NCc2ccccn2)CC1	O=C(CC1CCCCC1)NC1CCC(C(=O)NCc2ccccn2)CC1	Z995631646	['Z995631646', '4-(2-cyclohexylacetamido)-N-[(pyridin-2-yl)methyl]cyclohexane-1-carboxamide', 'Z995631646', '4-(2-cyclohexylacetamido)-N-[(pyridin-2-yl)methyl]cyclohexane-1-carboxamide', None]	357.241627	3.288490000000002	both	enamdisc	pluskal_enamine_5009_C9_id
GIYASDYFRLSQJZ-UHFFFAOYSA-N	GIYASDYFRLSQJZ	CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1	CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1	AKOS033938071	['AKOS033938071', 'Z2514831292', '1-(2-Tert-butyltetrazole-5-carbonyl)piperidine-2-carboxylic acid', '1-(2-tert-butyl-2H-1,2,3,4-tetrazole-5-carbonyl)piperidine-2-carboxylic acid', 'AKOS033938071', '1-(2-tert-butyl-2H-1,2,3,4-tetrazole-5-carbonyl)piperidine-2-carboxylic acid', None]	281.148789	0.4526899999999995	both	enamdisc	pluskal_enamine_5009_C9_id
ORGKZDCWPNPYRP-SECBINFHSA-N	ORGKZDCWPNPYRP	COc1ccc(C)nc1NC(=O)N1CCC(OC(F)F)C1	COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1	(3R)-3-(difluoromethoxy)-N-(3-methoxy-6-methylpyridin-2-yl)pyrrolidine-1-carboxamide	['(3R)-3-(difluoromethoxy)-N-(3-methoxy-6-methylpyridin-2-yl)pyrrolidine-1-carboxamide']	301.123798	1.34629	positive	enamdisc	pluskal_enamine_5009_C9_id
FBNHQHSHWWSHQG-UHFFFAOYSA-N	FBNHQHSHWWSHQG	O=C(c1nc(N2CCCC2)c(Cl)cc1)N1CCCCC12CC1CCC(C2)N1	O=C(c1nc(N2CCCC2)c(Cl)cc1)N1CCCCC12CC1CCC(C2)N1	1'-[5-chloro-6-(pyrrolidin-1-yl)pyridine-2-carbonyl]-8-azaspiro[bicyclo[3.2.1]octane-3,2'-piperidine]	"[""1'-[5-chloro-6-(pyrrolidin-1-yl)pyridine-2-carbonyl]-8-azaspiro[bicyclo[3.2.1]octane-3,2'-piperidine]""]"	388.202989	3.179180000000001	positive	enamdisc	pluskal_enamine_5009_C9_id
FLZLBGMGMYEEKA-UHFFFAOYSA-N	FLZLBGMGMYEEKA	CS(=O)(=O)CC(=O)N1CCc2c(ccs2)C1	CS(=O)(=O)CC(=O)N1CCc2c(ccs2)C1	Z417008344	['Z417008344', '2-methanesulfonyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one', 'Z417008344', '2-methanesulfonyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one', None]	259.033685	0.5679799999999999	missing	enamdisc	pluskal_enamine_5009_C9_id
ZMUUNLCRRDKOPD-UHFFFAOYSA-N	ZMUUNLCRRDKOPD	NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1	NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1	N-(1-carbamoylcyclohexyl)-8-chloroquinoline-5-carboxamide	['N-(1-carbamoylcyclohexyl)-8-chloroquinoline-5-carboxamide']	331.108754	2.3230700000000004	both	enamdisc	pluskal_enamine_5009_C9_id
FOQPBCAREDEJPW-GARXDOFDSA-N	FOQPBCAREDEJPW	CN1CCN(C(=O)C2CCCN2C(=O)C2CC2c2ccncc2)CC1	CN1CCN(C(=O)C2CCCN2C(=O)[C@H]2C[C@@H]2c2ccncc2)CC1	rac-1-methyl-4-{1-[(1R,2R)-2-(pyridin-4-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl}piperazine	['rac-1-methyl-4-{1-[(1R,2R)-2-(pyridin-4-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl}piperazine']	342.205576	0.8953899999999999	positive	enamdisc	pluskal_enamine_5009_C9_id
YJRWVAHAENJPPD-UHFFFAOYSA-N	YJRWVAHAENJPPD	CC(C(=O)N1CCC(C(=O)O)CC1)n1cnc2ccccc21	CC(C(=O)N1CCC(C(=O)O)CC1)n1cnc2ccccc21	Z398823280	['Z398823280', '1-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]piperidine-4-carboxylic acid', 'Z398823280', '1-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]piperidine-4-carboxylic acid', None]	301.142641	1.4920799999999994	negative	enamdisc	pluskal_enamine_5009_C10_id
OHMKBOOZDNXVLV-UHFFFAOYSA-N	OHMKBOOZDNXVLV	CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1	CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1	Z2489458550	['Z2489458550', '1-{[(5-methanesulfonylthiophen-2-yl)methyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid', 'Z2489458550', '1-{[(5-methanesulfonylthiophen-2-yl)methyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid', None]	343.054815	1.4161799999999996	both	enamdisc	pluskal_enamine_5009_C10_id
SLGYWVKMEZIHLG-UHFFFAOYSA-N	SLGYWVKMEZIHLG	COCC1(O)CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1	COCC1(O)CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1	Z1531359208	['Z1531359208', '[4-Hydroxy-4-(methoxymethyl)piperidin-1-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone', '4-(methoxymethyl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidin-4-ol', 'Z1531359208', '4-(methoxymethyl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidin-4-ol', None]	331.153206	1.1690799999999997	positive	enamdisc	pluskal_enamine_5009_C10_id
HBSNORJIKCHFMN-ZDUSSCGKSA-N	HBSNORJIKCHFMN	O=C(CC=Cc1ccccc1F)NC1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1	O=C(CC=Cc1ccccc1F)N[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1	N-[(3S)-1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]-4-(2-fluorophenyl)but-3-enamide	['N-[(3S)-1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]-4-(2-fluorophenyl)but-3-enamide']	358.144119	2.3651600000000004	both	enamdisc	pluskal_enamine_5009_C10_id
GCYACWGWCQIATJ-CHWSQXEVSA-N	GCYACWGWCQIATJ	Cc1nn(C)c(-n2cccn2)c1C(=O)NC1CCCC1N(C)C	Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C	Z2225050184	"['Z2225050184', ""N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2',5'-dimethyl-2'H-[1,3'-bipyrazole]-4'-carboxamide"", 'Z2225050184', ""N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2',5'-dimethyl-2'H-[1,3'-bipyrazole]-4'-carboxamide"", None]"	316.201159	0.8272900000000001	positive	enamdisc	pluskal_enamine_5009_C10_id
NFHWEZIEZATSAE-UHFFFAOYSA-N	NFHWEZIEZATSAE	CNc1ccccc1C(=O)N(C)C1CCS(=O)(=O)C1	CNc1ccccc1C(=O)N(C)C1CCS(=O)(=O)C1	AKOS010634377	['AKOS010634377', 'Z805299192', 'N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(methylamino)benzamide', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-methyl-2-(methylamino)benzamide', 'AKOS010634377', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-methyl-2-(methylamino)benzamide', None]	282.103813	0.5520799999999999	positive	enamdisc	pluskal_enamine_5009_C10_id
KNHNOZQXKMAILU-UHFFFAOYSA-N	KNHNOZQXKMAILU	Cn1c(-c2nc(-c3cscc3)no2)cccc1=O	Cn1c(-c2nc(-c3cscc3)no2)cccc1=O	Z1569791800	['Z1569791800', '1-Methyl-6-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)pyridin-2-one', '1-methyl-6-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one', 'Z1569791800', '1-methyl-6-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one', None]	259.041548	2.30365	positive	enamdisc	pluskal_enamine_5009_C10_id
KSGSXSMYKJVXBL-UHFFFAOYSA-N	KSGSXSMYKJVXBL	CN(C)CCN1CCC(NC(=O)NCC2CCN(c3ccncc3)CC2)CC1	CN(C)CCN1CCC(NC(=O)NCC2CCN(c3ccncc3)CC2)CC1	Z1580397129	['Z1580397129', '3-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}urea', 'Z1580397129', '3-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}urea', None]	388.29506	1.242590000000002	both	enamdisc	pluskal_enamine_5009_C10_id
BUTRTCCEYYMKKL-UHFFFAOYSA-N	BUTRTCCEYYMKKL	CC(CN1CCCC1=O)NC(=O)NCc1c(Cl)c(Cl)ccc1	CC(CN1CCCC1=O)NC(=O)NCc1c(Cl)c(Cl)ccc1	1-[(2,3-dichlorophenyl)methyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea	['1-[(2,3-dichlorophenyl)methyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea']	343.085432	2.7487900000000005	both	enamdisc	pluskal_enamine_5009_C11_id
AVZJMNZRPBCWNE-UHFFFAOYSA-N	AVZJMNZRPBCWNE	O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1	O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1	Z814258348	['Z814258348', 'N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazine-1-carboxamide', 'Z814258348', 'N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazine-1-carboxamide', None]	389.136701	0.7583800000000007	both	enamdisc	pluskal_enamine_5009_C11_id
BOHYOWNVHZXDMW-UHFFFAOYSA-N	BOHYOWNVHZXDMW	COCCNS(=O)(=O)c1ccccc1C(=O)O	COCCNS(=O)(=O)c1ccccc1C(=O)O	SCHEMBL1923940	['SCHEMBL1923940', 'Z285613402', '2-[(2-methoxyethyl)sulfamoyl]benzoic acid', 'SCHEMBL1923940', '2-[(2-methoxyethyl)sulfamoyl]benzoic acid', None]	259.051444	0.1467799999999998	negative	enamdisc	pluskal_enamine_5009_C11_id
SJYYMVYRTYNAOM-UHFFFAOYSA-N	SJYYMVYRTYNAOM	c1ccc2OC(c3noc(CC4CCNCC4)n3)COc2c1	c1ccc2OC(c3noc(CC4CCNCC4)n3)COc2c1	Z1335067271	['Z1335067271', '4-{[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine', 'Z1335067271', '4-{[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine', None]	301.142641	1.0899599999999998	positive	enamdisc	pluskal_enamine_5009_C11_id
YRZBQJYDIROPKZ-UHFFFAOYSA-N	YRZBQJYDIROPKZ	CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1	CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1	Z1918969644	['Z1918969644', 'N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', 'Z1918969644', 'N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', None]	317.086783	1.2332	both	enamdisc	pluskal_enamine_5009_C11_id
LEKGCZZKQRECRR-UHFFFAOYSA-N	LEKGCZZKQRECRR	CC(C)C(C(=O)N1CCC(C)(C(=O)O)C1)N1C(=O)c2ccccc2C1=O	CC(C)C(C(=O)N1CCC(C)(C(=O)O)C1)N1C(=O)c2ccccc2C1=O	AKOS025558064	['AKOS025558064', 'Z1445592458', '1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid', 'AKOS025558064', '1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid', None]	358.152872	1.5209799999999998	both	enamdisc	pluskal_enamine_5009_C11_id
WTYCVNWYOCZWFB-UHFFFAOYSA-N	WTYCVNWYOCZWFB	NC(=O)c1c(N2CCN(C(=O)C3CCNC(=O)C3)CC2)nccc1	NC(=O)c1c(N2CCN(C(=O)C3CCNC(=O)C3)CC2)nccc1	Z1419828252	['Z1419828252', '2-[4-(2-oxopiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide', 'Z1419828252', '2-[4-(2-oxopiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide', None]	331.16444	-1.0800199999999975	positive	enamdisc	pluskal_enamine_5009_C11_id
NWAMOPWUCRCETR-UHFFFAOYSA-N	NWAMOPWUCRCETR	Cn1cc(Cl)c(C(=O)N2CCN(C3CCC3)CC2)n1	Cn1cc(Cl)c(C(=O)N2CCN(C3CCC3)CC2)n1	Z2705213521	['Z2705213521', '1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-cyclobutylpiperazine', 'Z2705213521', '1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-cyclobutylpiperazine', None]	282.124739	1.32909	positive	enamdisc	pluskal_enamine_5009_C11_id
FIIZJJJZWJDKGR-UHFFFAOYSA-N	FIIZJJJZWJDKGR	CCC(CC)CS(=O)(=O)NC(=O)c1ccco1	CCC(CC)CS(=O)(=O)NC(=O)c1ccco1	Z1190163046	['Z1190163046', 'N-(2-ethylbutanesulfonyl)furan-2-carboxamide', 'Z1190163046', 'N-(2-ethylbutanesulfonyl)furan-2-carboxamide', None]	259.087829	1.7206900000000005	negative	enamdisc	pluskal_enamine_5009_C12_id
VZOWYEJAYFIKBD-UHFFFAOYSA-N	VZOWYEJAYFIKBD	CC(C)C(C(=O)NC1CCC(O)CC1)N1CCCC1=O	CC(C)C(C(=O)NC1CCC(O)CC1)N1CCCC1=O	Z1507477314	['Z1507477314', '3-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]butanamide', 'Z1507477314', '3-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]butanamide', None]	282.194343	1.0531	positive	enamdisc	pluskal_enamine_5009_C12_id
HZTZAJXOULOEFF-UHFFFAOYSA-N	HZTZAJXOULOEFF	CC(C)CC(N)c1noc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)n1	CC(C)CC(N)c1noc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)n1	4-[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]-2-benzyl-1,2-dihydrophthalazin-1-one	['4-[3-(1-amino-3-methylbutyl)-1,2,4-oxadiazol-5-yl]-2-benzyl-1,2-dihydrophthalazin-1-one']	389.185175	3.522730000000002	positive	enamdisc	pluskal_enamine_5009_C12_id
FTTOLRMLGMNVNE-UHFFFAOYSA-N	FTTOLRMLGMNVNE	COc1c(F)cc(CC(=O)N2CCCC2c2c(C)[nH]nc2C)cc1	COc1c(F)cc(CC(=O)N2CCCC2c2c(C)[nH]nc2C)cc1	Z1550922277	['Z1550922277', '1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethan-1-one', 'Z1550922277', '1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethan-1-one', None]	331.169605	2.399190000000001	positive	enamdisc	pluskal_enamine_5009_C12_id
DRTOHWCLOCERAO-UHFFFAOYSA-N	DRTOHWCLOCERAO	CC(=O)N1CCCN(C(=O)NCC(c2ccccc2)N2CCCC2)CC1	CC(=O)N1CCCN(C(=O)NCC(c2ccccc2)N2CCCC2)CC1	AKOS034355096	['AKOS034355096', 'Z445777724', '4-acetyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide', '4-acetyl-N-[2-phenyl-2-(pyrrolidin-1-yl)ethyl]-1,4-diazepane-1-carboxamide', 'AKOS034355096', '4-acetyl-N-[2-phenyl-2-(pyrrolidin-1-yl)ethyl]-1,4-diazepane-1-carboxamide', None]	358.236876	2.032589999999999	positive	enamdisc	pluskal_enamine_5009_C12_id
IQDDHSZWSASRJA-UHFFFAOYSA-N	IQDDHSZWSASRJA	CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1	CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1	AKOS033732391	['AKOS033732391', 'Z2013110487', 'N-(4-ethoxyphenyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide', 'N-(4-ethoxyphenyl)-N-ethyl-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', 'AKOS033732391', 'N-(4-ethoxyphenyl)-N-ethyl-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', None]	301.179027	2.09519	positive	enamdisc	pluskal_enamine_5009_C12_id
ZGDUIBLENGLMQQ-UHFFFAOYSA-N	ZGDUIBLENGLMQQ	NC(=O)C1CCCCC1NC(=O)Cc1nsc2ccccc12	NC(=O)C1CCCCC1NC(=O)Cc1nsc2ccccc12	Z2407096211	['Z2407096211', '2-[2-(1,2-benzothiazol-3-yl)acetamido]cyclohexane-1-carboxamide', 'Z2407096211', '2-[2-(1,2-benzothiazol-3-yl)acetamido]cyclohexane-1-carboxamide', None]	317.119798	1.515969999999999	both	enamdisc	pluskal_enamine_5009_C12_id
BZMREHIPGYKTNR-UHFFFAOYSA-N	BZMREHIPGYKTNR	O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1	O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1	1-[3-(difluoromethyl)benzenesulfonyl]-4-(1H-1,2,4-triazol-3-yl)piperazine	['1-[3-(difluoromethyl)benzenesulfonyl]-4-(1H-1,2,4-triazol-3-yl)piperazine']	343.091452	0.70987	both	enamdisc	pluskal_enamine_5009_C12_id
CNXSTDPIJUKSEY-HXBSPLPWSA-N	CNXSTDPIJUKSEY	CC(C(=O)NC1c2ccccc2CC1O)S(C)(=O)=O	CC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)S(C)(=O)=O	AKOS034796455	['AKOS034796455', 'Z1461627241', 'N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methanesulfonylpropanamide', 'AKOS034796455', 'N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methanesulfonylpropanamide', None]	283.087829	0.0845800000000001	negative	enamdisc	pluskal_enamine_5009_C13_id
SLINQKLXHLBPKP-UHFFFAOYSA-N	SLINQKLXHLBPKP	Cc1nc(C2CCN(CC(=O)NCc3cc(F)c(C)cc3)C2)n[nH]1	Cc1nc(C2CCN(CC(=O)NCc3cc(F)c(C)cc3)C2)n[nH]1	Z2330845195	['Z2330845195', 'N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide', 'Z2330845195', 'N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide', None]	331.180839	1.4474999999999996	both	enamdisc	pluskal_enamine_5009_C13_id
CMTHRCPJBVRZPE-UHFFFAOYSA-N	CMTHRCPJBVRZPE	Cc1ccc(-c2c(NC(=O)N3CCCC3CO)cccn2)s1	Cc1ccc(-c2c(NC(=O)N3CCCC3CO)cccn2)s1	Z1781288489	['Z1781288489', '2-(hydroxymethyl)-N-[2-(5-methylthiophen-2-yl)pyridin-3-yl]pyrrolidine-1-carboxamide', 'Z1781288489', '2-(hydroxymethyl)-N-[2-(5-methylthiophen-2-yl)pyridin-3-yl]pyrrolidine-1-carboxamide', None]	317.119798	2.29178	both	enamdisc	pluskal_enamine_5009_C13_id
YMGBEZYRMGMQCF-UHFFFAOYSA-N	YMGBEZYRMGMQCF	Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1	Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1	AKOS003746533	['AKOS003746533', 'Z2735020166', '1-METHYL-5-(4-TOLUIDINOCARBONYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID', '1-methyl-5-[(4-methylphenyl)carbamoyl]-1H-pyrazole-3-carboxylic acid', 'AKOS003746533', '1-methyl-5-[(4-methylphenyl)carbamoyl]-1H-pyrazole-3-carboxylic acid', None]	259.095691	1.1342799999999995	both	enamdisc	pluskal_enamine_5009_C13_id
VPUWLFBLGUVLLU-OAHLLOKOSA-N	VPUWLFBLGUVLLU	COCc1cc(CNC2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c(OC)nc1	COCc1cc(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c(OC)nc1	6-[(3R)-3-({[2-methoxy-5-(methoxymethyl)pyridin-3-yl]methyl}amino)pyrrolidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione	['6-[(3R)-3-({[2-methoxy-5-(methoxymethyl)pyridin-3-yl]methyl}amino)pyrrolidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione']	389.206304	0.8498400000000008	positive	enamdisc	pluskal_enamine_5009_C13_id
IDUPMQKEFDXIKY-UHFFFAOYSA-N	IDUPMQKEFDXIKY	CCc1nnc(-c2cc(S(=O)(=O)NCc3ccccc3)ccc2)o1	CCc1nnc(-c2cc(S(=O)(=O)NCc3ccccc3)ccc2)o1	N-benzyl-3-(5-ethyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonamide	['N-benzyl-3-(5-ethyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonamide']	343.099062	2.18005	both	enamdisc	pluskal_enamine_5009_C13_id
YGDCUCAZKUIARF-UHFFFAOYSA-N	YGDCUCAZKUIARF	CC1CCCN(CCNC(=O)c2c3ccccn3nc2N)C1	CC1CCCN(CCNC(=O)c2c3ccccn3nc2N)C1	AKOS034138479	"['AKOS034138479' 'Z3063545624'
 '2-amino-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carboxamide']"	301.19026	0.728670000000001	positive	enamdisc	pluskal_enamine_5009_C13_id
ZVPYZEXBQFIZHK-UHFFFAOYSA-N	ZVPYZEXBQFIZHK	CNCCc1ccccc1C(=O)Nc1cc2c(cc1)NC(=O)CC2	CNCCc1ccccc1C(=O)Nc1cc2c(cc1)NC(=O)CC2	AKOS026834846	['AKOS026834846', '2-[2-(methylamino)ethyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzamide hydrochloride', 'AKOS026834846', '2-[2-(methylamino)ethyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzamide hydrochloride', None]	323.163377	1.6601499999999991	both	enamdisc	pluskal_enamine_5009_C13_id
HEKIRHBAGXUIDH-UHFFFAOYSA-N	HEKIRHBAGXUIDH	CCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1	CCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1	N-(1H-1,3-benzodiazol-2-yl)-2-(propane-1-sulfonyl)benzamide	['N-(1H-1,3-benzodiazol-2-yl)-2-(propane-1-sulfonyl)benzamide']	343.099062	2.02715	both	enamdisc	pluskal_enamine_5009_C14_id
UYETXBNPJRWKTB-UHFFFAOYSA-N	UYETXBNPJRWKTB	CC(C)(C)c1nc(CN2CCCS2(=O)=O)no1	CC(C)(C)c1nc(CN2CCCS2(=O)=O)no1	Z1162794234	['Z1162794234', '2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1lambda6,2-thiazolidine-1,1-dione', 'Z1162794234', '2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1lambda6,2-thiazolidine-1,1-dione', None]	259.099062	0.79318	positive	enamdisc	pluskal_enamine_5009_C14_id
IFPHJRFCBPREOT-UHFFFAOYSA-N	IFPHJRFCBPREOT	C=CCC(NS(=O)(=O)c1ccccc1CC)C(=O)O	C=CCC(NS(=O)(=O)c1ccccc1CC)C(=O)O	Z1839619486	['Z1839619486', '2-(2-ethylbenzenesulfonamido)pent-4-enoic acid', 'Z1839619486', '2-(2-ethylbenzenesulfonamido)pent-4-enoic acid', None]	283.087829	1.3938800000000005	negative	enamdisc	pluskal_enamine_5009_C14_id
CNWSUADGKYUKEQ-UHFFFAOYSA-N	CNWSUADGKYUKEQ	CC(CNC(=O)c1ccc2cc[nH]c2n1)N1CCN(C)CC1	CC(CNC(=O)c1ccc2cc[nH]c2n1)N1CCN(C)CC1	Z1623363031	['Z1623363031', 'N-[2-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide', 'Z1623363031', 'N-[2-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide', None]	301.19026	0.4454700000000009	both	enamdisc	pluskal_enamine_5009_C14_id
JITMMKSZOOLIOS-UHFFFAOYSA-N	JITMMKSZOOLIOS	O=C(C1CC1)N1CCN(C(=O)C(c2ccccc2)N2CCc3ccccc32)CC1	O=C(C1CC1)N1CCN(C(=O)C(c2ccccc2)N2CCc3ccccc32)CC1	Z1134285440	['Z1134285440', '1-(4-cyclopropanecarbonylpiperazin-1-yl)-2-(2,3-dihydro-1H-indol-1-yl)-2-phenylethan-1-one', 'Z1134285440', '1-(4-cyclopropanecarbonylpiperazin-1-yl)-2-(2,3-dihydro-1H-indol-1-yl)-2-phenylethan-1-one', None]	389.210327	2.38117	both	enamdisc	pluskal_enamine_5009_C14_id
DFIJQHBKLXVHFN-UHFFFAOYSA-N	DFIJQHBKLXVHFN	Cc1nn2ccnc(NC(C)c3cc(S(=O)(=O)N(C)C)ccc3)c2c1	Cc1nn2ccnc(NC(C)c3cc(S(=O)(=O)N(C)C)ccc3)c2c1	N,N-dimethyl-3-[1-({2-methylpyrazolo[1,5-a]pyrazin-4-yl}amino)ethyl]benzene-1-sulfonamide	['N,N-dimethyl-3-[1-({2-methylpyrazolo[1,5-a]pyrazin-4-yl}amino)ethyl]benzene-1-sulfonamide']	359.141596	1.6488699999999994	both	enamdisc	pluskal_enamine_5009_C14_id
CRQCZDLMRLVPNZ-UHFFFAOYSA-N	CRQCZDLMRLVPNZ	Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1	Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1	N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylpiperidine-1-sulfonamide	['N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylpiperidine-1-sulfonamide']	317.123169	2.31931	positive	enamdisc	pluskal_enamine_5009_C14_id
ZGTWZUGWVFVYKH-UHFFFAOYSA-N	ZGTWZUGWVFVYKH	COc1cc(CNC2CCCc3c2cnn3CCO)c(OC)cc1	COc1cc(CNC2CCCc3c2cnn3CCO)c(OC)cc1	AKOS034617458	['AKOS034617458', 'Z445746146', '2-[4-[(2,5-Dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol', '2-(4-{[(2,5-dimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethan-1-ol', 'AKOS034617458', '2-(4-{[(2,5-dimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethan-1-ol', None]	331.189592	0.9708499999999998	positive	enamdisc	pluskal_enamine_5009_C14_id
YQDAOWOFKTXQIZ-UHFFFAOYSA-N	YQDAOWOFKTXQIZ	Cc1cccc2nc(CNC(=O)C3CCOC3)cn12	Cc1cccc2nc(CNC(=O)C3CCOC3)cn12	Z1168076891	['Z1168076891', 'N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]oxolane-3-carboxamide', 'N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)oxolane-3-carboxamide', 'Z1168076891', 'N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)oxolane-3-carboxamide', None]	259.132077	0.9717900000000002	positive	enamdisc	pluskal_enamine_5009_C15_id
HHCJZOPCTAKQLS-UHFFFAOYSA-N	HHCJZOPCTAKQLS	CCC(CC)(CO)CNC(=O)Nc1nn(Cc2ccccc2)cn1	CCC(CC)(CO)CNC(=O)Nc1nn(Cc2ccccc2)cn1	Z1506436011	['Z1506436011', '1-(1-benzyl-1H-1,2,4-triazol-3-yl)-3-(2,2-diethyl-3-hydroxypropyl)urea', 'Z1506436011', '1-(1-benzyl-1H-1,2,4-triazol-3-yl)-3-(2,2-diethyl-3-hydroxypropyl)urea', None]	331.200825	1.81128	positive	enamdisc	pluskal_enamine_5009_C15_id
SZOOZBXPVBZKNT-UHFFFAOYSA-N	SZOOZBXPVBZKNT	Cn1cccc(C(=O)N2CCN(C3CC3)c3c2cc(Cl)cc3)c1=O	Cn1cccc(C(=O)N2CCN(C3CC3)c3c2cc(Cl)cc3)c1=O	AKOS033573369	['AKOS033573369', '3-(7-chloro-4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one', 'AKOS033573369', '3-(7-chloro-4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one', None]	343.108754	2.751860000000001	positive	enamdisc	pluskal_enamine_5009_C15_id
FPSVATQPOUOGOE-UHFFFAOYSA-N	FPSVATQPOUOGOE	NS(=O)(=O)CC1CCCN(c2nc(C3CC3)ns2)C1	NS(=O)(=O)CC1CCCN(c2nc(C3CC3)ns2)C1	[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]methanesulfonamide	['[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]methanesulfonamide']	302.087118	0.4850799999999995	both	enamdisc	pluskal_enamine_5009_C15_id
FVASJFWVGSPPKE-UHFFFAOYSA-N	FVASJFWVGSPPKE	CCn1cc(S(=O)(=O)Nc2c(C)c(C)nn2C)cn1	CCn1cc(S(=O)(=O)Nc2c(C)c(C)nn2C)cn1	Z1146868940	['Z1146868940', '1-ethyl-N-(1,3,4-trimethyl-1H-pyrazol-5-yl)-1H-pyrazole-4-sulfonamide', 'Z1146868940', '1-ethyl-N-(1,3,4-trimethyl-1H-pyrazol-5-yl)-1H-pyrazole-4-sulfonamide', None]	283.110296	0.4560999999999997	both	enamdisc	pluskal_enamine_5009_C15_id
YOCFFFDRAHNORF-UHFFFAOYSA-N	YOCFFFDRAHNORF	CC1CCCN(C(=O)Cc2csc(NCC(F)F)n2)C1C	CC1CCCN(C(=O)Cc2csc(NCC(F)F)n2)C1C	AKOS034046479	['AKOS034046479', 'Z2832187196', '2-[2-(2,2-Difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone', '2-{2-[(2,2-difluoroethyl)amino]-1,3-thiazol-4-yl}-1-(2,3-dimethylpiperidin-1-yl)ethan-1-one', 'AKOS034046479', '2-{2-[(2,2-difluoroethyl)amino]-1,3-thiazol-4-yl}-1-(2,3-dimethylpiperidin-1-yl)ethan-1-one', None]	317.13734	2.574280000000001	positive	enamdisc	pluskal_enamine_5009_C15_id
CVTMKIRMQLKVCC-UHFFFAOYSA-N	CVTMKIRMQLKVCC	CC1CC(CNC(=O)NCC2CCN(CC(O)c3ccccc3)CC2)CCO1	CC1CC(CNC(=O)NCC2CCN(CC(O)c3ccccc3)CC2)CCO1	AKOS033440506	['AKOS033440506', 'Z1577806750', '1-{[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl}-3-[(2-methyloxan-4-yl)methyl]urea', 'AKOS033440506', '1-{[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl}-3-[(2-methyloxan-4-yl)methyl]urea', None]	389.267842	2.4915900000000004	both	enamdisc	pluskal_enamine_5009_C15_id
WTEVYNXOYXTYEN-UHFFFAOYSA-N	WTEVYNXOYXTYEN	CCc1ccc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)cc1	CCc1ccc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)cc1	Z139955028	['Z139955028', '2-(4-ethylphenyl)-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-thiazole-5-carboxamide', 'Z139955028', '2-(4-ethylphenyl)-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-thiazole-5-carboxamide', None]	359.166748	2.19877	positive	enamdisc	pluskal_enamine_5009_C15_id
ZANRDDJLDVQEID-UHFFFAOYSA-N	ZANRDDJLDVQEID	COc1c(OC)cc2c(c1)CCN(Cc1cn(C)nc1C)C2CC(=O)O	COc1c(OC)cc2c(c1)CCN(Cc1cn(C)nc1C)C2CC(=O)O	2-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid	['2-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid']	359.184506	1.1761599999999994	both	enamdisc	pluskal_enamine_5009_C16_id
VNZKVOBZLBWFDB-UHFFFAOYSA-N	VNZKVOBZLBWFDB	CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3cn(Cc4cnccc4)nc3)c2)c1=O	CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3cn(Cc4cnccc4)nc3)c2)c1=O	Z983259736	['Z983259736', '3-ethyl-2,4-dioxo-N-{1-[(pyridin-3-yl)methyl]-1H-pyrazol-4-yl}-1,2,3,4-tetrahydroquinazoline-7-carboxamide', 'Z983259736', '3-ethyl-2,4-dioxo-N-{1-[(pyridin-3-yl)methyl]-1H-pyrazol-4-yl}-1,2,3,4-tetrahydroquinazoline-7-carboxamide', None]	390.144038	2.48313	both	enamdisc	pluskal_enamine_5009_C16_id
GPPDYZIVLBKTJV-UHFFFAOYSA-N	GPPDYZIVLBKTJV	O=C(Nc1ccc(Oc2nccnc2)cc1)C1CCCC1	O=C(Nc1ccc(Oc2nccnc2)cc1)C1CCCC1	Z422265204	['Z422265204', 'N-[4-(pyrazin-2-yloxy)phenyl]cyclopentanecarboxamide', 'Z422265204', 'N-[4-(pyrazin-2-yloxy)phenyl]cyclopentanecarboxamide', None]	283.132077	2.0921700000000003	both	enamdisc	pluskal_enamine_5009_C16_id
XUJXVRVAMCOGTE-UHFFFAOYSA-N	XUJXVRVAMCOGTE	COc1cc(S(=O)(=O)NC2(CC(=O)O)CCCC2)c(OC)cc1	COc1cc(S(=O)(=O)NC2(CC(=O)O)CCCC2)c(OC)cc1	Z1238845419	['Z1238845419', '2-[1-(2,5-dimethoxybenzenesulfonamido)cyclopentyl]acetic acid', 'Z1238845419', '2-[1-(2,5-dimethoxybenzenesulfonamido)cyclopentyl]acetic acid', None]	343.108958	0.7367700000000001	both	enamdisc	pluskal_enamine_5009_C16_id
ZZQISXRBYQNWIR-UHFFFAOYSA-N	ZZQISXRBYQNWIR	O=C1Cc2c(C(=O)N3CCCCCC3)ccnc2N1	O=C1Cc2c(C(=O)N3CCCCCC3)ccnc2N1	4-(azepane-1-carbonyl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one	['4-(azepane-1-carbonyl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one']	259.132077	1.10237	positive	enamdisc	pluskal_enamine_5009_C16_id
YDAXCJHCIDSJNR-UHFFFAOYSA-N	YDAXCJHCIDSJNR	O=S(=O)(c1nn(C2CC2(F)F)cc1)N(C1CC1)C1CCNC1	O=S(=O)(c1nn(C2CC2(F)F)cc1)N(C1CC1)C1CCNC1	Z3639525767	['Z3639525767', 'N-cyclopropyl-1-(2,2-difluorocyclopropyl)-N-(pyrrolidin-3-yl)-1H-pyrazole-3-sulfonamide', 'Z3639525767', 'N-cyclopropyl-1-(2,2-difluorocyclopropyl)-N-(pyrrolidin-3-yl)-1H-pyrazole-3-sulfonamide', None]	332.111853	0.87019	positive	enamdisc	pluskal_enamine_5009_C16_id
BQHJRBQJTLIDQA-GXTWGEPZSA-N	BQHJRBQJTLIDQA	COC1CC(COc2cnccc2)N(C(=O)c2noc(C)c2)C1	CO[C@@H]1C[C@@H](COc2cnccc2)N(C(=O)c2noc(C)c2)C1	Z2055469311	['Z2055469311', '3-{[(2S,4R)-4-methoxy-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]methoxy}pyridine', 'Z2055469311', '3-{[(2S,4R)-4-methoxy-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]methoxy}pyridine', None]	317.137556	1.11469	positive	enamdisc	pluskal_enamine_5009_C16_id
QKFLYZCQKDWEMJ-UHFFFAOYSA-N	QKFLYZCQKDWEMJ	O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1	O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1	4-[2-(2H-1,2,3-triazol-2-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid	['4-[2-(2H-1,2,3-triazol-2-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid']	302.101505	-0.1921200000000003	positive	enamdisc	pluskal_enamine_5009_C16_id
PSASGNNYTZBPAY-WDEREUQCSA-N	PSASGNNYTZBPAY	Cc1noc(C2(C)CCN(C(=O)c3n[nH]c4c3CC(C)OC4C)CC2)n1	Cc1noc(C2(C)CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)n1	rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine	['rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine']	359.19574	2.04367	both	enamdisc	pluskal_enamine_5009_C17_id
ICYFIJNLVIPEIM-UHFFFAOYSA-N	ICYFIJNLVIPEIM	Cc1cc(CNc2ncc(Cl)cc2)nc(N2CCCCC2)n1	Cc1cc(CNc2ncc(Cl)cc2)nc(N2CCCCC2)n1	Z1611005920	['Z1611005920', '5-chloro-N-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]methyl}pyridin-2-amine', 'Z1611005920', '5-chloro-N-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]methyl}pyridin-2-amine', None]	317.140723	2.5651800000000007	positive	enamdisc	pluskal_enamine_5009_C17_id
JQMXHSSBAANDBL-UHFFFAOYSA-N	JQMXHSSBAANDBL	CS(=O)(=O)C1CCCN(C(=O)c2c3ncccc3ccc2)CC1	CS(=O)(=O)C1CCCN(C(=O)c2c3ncccc3ccc2)CC1	Z2001444565	['Z2001444565', '8-(4-methanesulfonylazepane-1-carbonyl)quinoline', 'Z2001444565', '8-(4-methanesulfonylazepane-1-carbonyl)quinoline', None]	332.119463	1.79097	positive	enamdisc	pluskal_enamine_5009_C17_id
ANKQJCLVNHZNQJ-SNVBAGLBSA-N	ANKQJCLVNHZNQJ	COCC(=O)N1CCN(C(=O)C2CCCC(=O)N2)CC1	COCC(=O)N1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1	Z1996285027	['Z1996285027', '(6R)-6-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperidin-2-one', 'Z1996285027', '(6R)-6-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperidin-2-one', None]	283.153206	-1.0276999999999985	both	enamdisc	pluskal_enamine_5009_C17_id
RLWZMAWSZVGRHG-UHFFFAOYSA-N	RLWZMAWSZVGRHG	CCCc1nsc(NC2CCc3ccccc3NC2=O)n1	CCCc1nsc(NC2CCc3ccccc3NC2=O)n1	Z2506544737	['Z2506544737', '3-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', 'Z2506544737', '3-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', None]	302.120132	1.98536	both	enamdisc	pluskal_enamine_5009_C17_id
XFJIQRDHUCMNGO-UHFFFAOYSA-N	XFJIQRDHUCMNGO	O=C(NC1CCN(C(=O)CC(F)(F)F)CC1)c1csc(C2CCCO2)n1	O=C(NC1CCN(C(=O)CC(F)(F)F)CC1)c1csc(C2CCCO2)n1	AKOS033391463	['AKOS033391463', 'Z1517490838', '2-(oxolan-2-yl)-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide', 'AKOS033391463', '2-(oxolan-2-yl)-N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide', None]	391.117747	2.5583800000000005	both	enamdisc	pluskal_enamine_5009_C17_id
UJFGHNJUDJFDND-UHFFFAOYSA-N	UJFGHNJUDJFDND	CC1(C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1c1ccccc1	CC1(C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1c1ccccc1	AKOS034598856	['AKOS034598856', 'Z809306170', '(3,3-Dimethyl-2-phenylazetidin-1-yl)-(4-methylsulfonylphenyl)methanone', '1-(4-methanesulfonylbenzoyl)-3,3-dimethyl-2-phenylazetidine', 'AKOS034598856', '1-(4-methanesulfonylbenzoyl)-3,3-dimethyl-2-phenylazetidine', None]	343.124215	3.095970000000002	positive	enamdisc	pluskal_enamine_5009_C17_id
CIHXEJSDCRLWMA-UHFFFAOYSA-N	CIHXEJSDCRLWMA	CNc1ncc(NC(=O)c2c(C)n(C)nc2C)cc1	CNc1ncc(NC(=O)c2c(C)n(C)nc2C)cc1	Z2394923422	['Z2394923422', '1,3,5-trimethyl-N-[6-(methylamino)pyridin-3-yl]-1H-pyrazole-4-carboxamide', 'Z2394923422', '1,3,5-trimethyl-N-[6-(methylamino)pyridin-3-yl]-1H-pyrazole-4-carboxamide', None]	259.14331	0.8005899999999995	positive	enamdisc	pluskal_enamine_5009_C17_id
DITXEQUWRRLSQX-UHFFFAOYSA-N	DITXEQUWRRLSQX	Cc1nccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)n1	Cc1nccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)n1	AKOS033574050	['AKOS033574050', 'N-(2-methylpyrimidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide', 'AKOS033574050', 'N-(2-methylpyrimidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide', None]	317.146345	1.4516	positive	enamdisc	pluskal_enamine_5009_C18_id
IQKRNAKBRDKLLQ-UHFFFAOYSA-N	IQKRNAKBRDKLLQ	Cc1c(-c2ccccc2)cc(C(=O)NC(C)C[S+](C)[O-])c(=O)[nH]1	Cc1c(-c2ccccc2)cc(C(=O)NC(C)C[S+](C)[O-])c(=O)[nH]1	Z1657964141	['Z1657964141', 'N-(1-methanesulfinylpropan-2-yl)-6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxamide', 'Z1657964141', 'N-(1-methanesulfinylpropan-2-yl)-6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxamide', None]	332.119463	2.25757	both	enamdisc	pluskal_enamine_5009_C18_id
BRWYRXWJFCUUHE-UHFFFAOYSA-N	BRWYRXWJFCUUHE	COc1ccc(C(CO)N(C)C(=O)c2c(C)ccc(C(=O)O)c2)cc1	COc1ccc(C(CO)N(C)C(=O)c2c(C)ccc(C(=O)O)c2)cc1	Z3009501101	['Z3009501101', '3-{[2-hydroxy-1-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-4-methylbenzoic acid', 'Z3009501101', '3-{[2-hydroxy-1-(4-methoxyphenyl)ethyl](methyl)carbamoyl}-4-methylbenzoic acid', None]	343.141973	1.8261700000000003	both	enamdisc	pluskal_enamine_5009_C18_id
GJVFQFOURFEUJI-UHFFFAOYSA-N	GJVFQFOURFEUJI	COCC(NC(=O)N1CCN(c2cc(OC)c(F)cc2)CC1)c1ccc(C)o1	COCC(NC(=O)N1CCN(c2cc(OC)c(F)cc2)CC1)c1ccc(C)o1	Z2020208422	['Z2020208422', '4-(4-fluoro-3-methoxyphenyl)-N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]piperazine-1-carboxamide', 'Z2020208422', '4-(4-fluoro-3-methoxyphenyl)-N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]piperazine-1-carboxamide', None]	391.190735	2.00258	positive	enamdisc	pluskal_enamine_5009_C18_id
LXHOFHCBAQJCJM-UHFFFAOYSA-N	LXHOFHCBAQJCJM	Cc1cc(CNC(=O)C2CC2)cc(N2CCCC2)n1	Cc1cc(CNC(=O)C2CC2)cc(N2CCCC2)n1	Z2175044350	['Z2175044350', 'N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}cyclopropanecarboxamide', 'Z2175044350', 'N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}cyclopropanecarboxamide', None]	259.168462	1.52639	positive	enamdisc	pluskal_enamine_5009_C18_id
AEVJJMNIBXJQAE-UHFFFAOYSA-N	AEVJJMNIBXJQAE	CN(C)C(=O)C1CCCN1C(=O)c1c2[nH]c(=O)[nH]c2ccc1	CN(C)C(=O)C1CCCN1C(=O)c1c2[nH]c(=O)[nH]c2ccc1	AKOS033808728	['AKOS033808728', 'Z2229034419', 'N,N-dimethyl-1-(2-oxo-1,3-dihydrobenzimidazole-4-carbonyl)pyrrolidine-2-carboxamide', 'N,N-dimethyl-1-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-4-carbonyl)pyrrolidine-2-carboxamide', 'AKOS033808728', 'N,N-dimethyl-1-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-4-carbonyl)pyrrolidine-2-carboxamide', None]	302.13789	0.9657599999999998	negative	enamdisc	pluskal_enamine_5009_C18_id
WTTOHKQDCMBRNW-UHFFFAOYSA-N	WTTOHKQDCMBRNW	Cc1n[nH]c(C)c1CCC(=O)N1CC(C)c2ccccc21	Cc1n[nH]c(C)c1CCC(=O)N1CC(C)c2ccccc21	Z652060298	['Z652060298', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-methyl-2,3-dihydro-1H-indol-1-yl)propan-1-one', 'Z652060298', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-methyl-2,3-dihydro-1H-indol-1-yl)propan-1-one', None]	283.168462	2.509990000000001	positive	enamdisc	pluskal_enamine_5009_C18_id
FWFGOVWYKPMVMF-UHFFFAOYSA-N	FWFGOVWYKPMVMF	Cc1cc2c(c(NC(=O)CC(C)N3CCCCC3=O)nn2C)c(=O)n1C	Cc1cc2c(c(NC(=O)CC(C)N3CCCCC3=O)nn2C)c(=O)n1C	Z2873306981	['Z2873306981', '3-(2-oxopiperidin-1-yl)-N-{1,5,6-trimethyl-4-oxo-1H,4H,5H-pyrazolo[4,3-c]pyridin-3-yl}butanamide', 'Z2873306981', '3-(2-oxopiperidin-1-yl)-N-{1,5,6-trimethyl-4-oxo-1H,4H,5H-pyrazolo[4,3-c]pyridin-3-yl}butanamide', None]	359.19574	1.3461699999999996	positive	enamdisc	pluskal_enamine_5009_C18_id
DZAUZECPUOBXAQ-UHFFFAOYSA-N	DZAUZECPUOBXAQ	Cn1cc(C(=O)NC2CCN(c3nc4c(cccc4F)o3)CC2)cn1	Cn1cc(C(=O)NC2CCN(c3nc4c(cccc4F)o3)CC2)cn1	Z1900436147	['Z1900436147', 'N-[1-(4-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1-methyl-1H-pyrazole-4-carboxamide', 'Z1900436147', 'N-[1-(4-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1-methyl-1H-pyrazole-4-carboxamide', None]	343.144453	1.2354600000000002	both	enamdisc	pluskal_enamine_5009_C19_id
OFVMMVXBIVESAB-UHFFFAOYSA-N	OFVMMVXBIVESAB	COc1ncc(N(C)C(=O)c2cc(C(C)(C)C)nn2C)cc1	COc1ncc(N(C)C(=O)c2cc(C(C)(C)C)nn2C)cc1	Z934681348	['Z934681348', '5-tert-butyl-N-(6-methoxypyridin-3-yl)-N,2-dimethylpyrazole-3-carboxamide', '3-tert-butyl-N-(6-methoxypyridin-3-yl)-N,1-dimethyl-1H-pyrazole-5-carboxamide', 'Z934681348', '3-tert-butyl-N-(6-methoxypyridin-3-yl)-N,1-dimethyl-1H-pyrazole-5-carboxamide', None]	302.174276	1.4453599999999998	positive	enamdisc	pluskal_enamine_5009_C19_id
RMKMYBPTRBSDIN-UHFFFAOYSA-N	RMKMYBPTRBSDIN	O=C(C1CCCc2ccccc21)N1CCC(c2c[nH]c3c2cccn3)CC1	O=C(C1CCCc2ccccc21)N1CCC(c2c[nH]c3c2cccn3)CC1	Z806431392	['Z806431392', '4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperidine', 'Z806431392', '4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperidine', None]	359.199762	3.796450000000002	positive	enamdisc	pluskal_enamine_5009_C19_id
NHDZMYRIHLEOOT-UHFFFAOYSA-N	NHDZMYRIHLEOOT	O=C(NCCc1c(F)c(F)ccc1)c1cc(=O)[nH]c2c1CCCC2	O=C(NCCc1c(F)c(F)ccc1)c1cc(=O)[nH]c2c1CCCC2	Z2953964099	['Z2953964099', 'N-[2-(2,3-difluorophenyl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-4-carboxamide', 'Z2953964099', 'N-[2-(2,3-difluorophenyl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-4-carboxamide', None]	332.133634	3.185450000000001	both	enamdisc	pluskal_enamine_5009_C19_id
RAUNPMRTYYQWEX-UHFFFAOYSA-N	RAUNPMRTYYQWEX	COC1(C(=O)NC2CCC(C(=O)O)CC2)CCCCC1	COC1(C(=O)NC2CCC(C(=O)O)CC2)CCCCC1	AKOS027018075	['AKOS027018075', 'Z2272644897', '4-(1-methoxycyclohexaneamido)cyclohexane-1-carboxylic acid', 'AKOS027018075', '4-(1-methoxycyclohexaneamido)cyclohexane-1-carboxylic acid', None]	283.178358	2.095299999999999	both	enamdisc	pluskal_enamine_5009_C19_id
BNJAOXKHXRIUDY-UHFFFAOYSA-N	BNJAOXKHXRIUDY	O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1	O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1	CHEMBL4963448	['CHEMBL4963448', 'AKOS033438140', 'Z1574874329', '2-{[1-(morpholin-4-yl)cyclobutyl]formamido}-N-phenylacetamide', 'CHEMBL4963448', '2-{[1-(morpholin-4-yl)cyclobutyl]formamido}-N-phenylacetamide', None]	317.173942	0.6155900000000003	both	enamdisc	pluskal_enamine_5009_C19_id
UFCUITXRTWRICI-UHFFFAOYSA-N	UFCUITXRTWRICI	Cc1c(Br)ccc(NC(CO)CO)n1	Cc1c(Br)ccc(NC(CO)CO)n1	2-[(5-bromo-6-methylpyridin-2-yl)amino]propane-1,3-diol	['2-[(5-bromo-6-methylpyridin-2-yl)amino]propane-1,3-diol']	260.01604	0.4822999999999998	both	enamdisc	pluskal_enamine_5009_C19_id
UVPCFQDBRMODGL-UHFFFAOYSA-N	UVPCFQDBRMODGL	COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1	COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1	Z1171650080	['Z1171650080', 'N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-2-carboxamide', 'Z1171650080', 'N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-2-carboxamide', None]	391.225977	2.9086500000000006	positive	enamdisc	pluskal_enamine_5009_C19_id
XHMHEBBNXPFIRH-UHFFFAOYSA-N	XHMHEBBNXPFIRH	CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1	CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1	Z2909815127	['Z2909815127', '1-{2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazole-3-carboxylic acid', 'Z2909815127', '1-{2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazole-3-carboxylic acid', None]	343.153206	1.77187	both	enamdisc	pluskal_enamine_5009_C20_id
DEXMRSPBHWNUDD-UHFFFAOYSA-N	DEXMRSPBHWNUDD	CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1	CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1	Z1558694130	['Z1558694130', 'N-[1-(4-methanesulfonylthiophene-2-carbonyl)piperidin-4-yl]benzamide', 'Z1558694130', 'N-[1-(4-methanesulfonylthiophene-2-carbonyl)piperidin-4-yl]benzamide', None]	392.086449	1.96877	both	enamdisc	pluskal_enamine_5009_C20_id
ZGQYFLKBHBCCLG-UHFFFAOYSA-N	ZGQYFLKBHBCCLG	O=C1CN(c2ncnc(-c3cccs3)c2)CCN1	O=C1CN(c2ncnc(-c3cccs3)c2)CCN1	4-[6-(thiophen-2-yl)pyrimidin-4-yl]piperazin-2-one	"['4-[6-(thiophen-2-yl)pyrimidin-4-yl]piperazin-2-one' '2097951-83-0'
 'AKOS040797778' '4-(6-thiophen-2-ylpyrimidin-4-yl)piperazin-2-one'
 'F1911-1114' 'Z2944220195']"	260.073182	0.3806699999999997	positive	enamdisc	pluskal_enamine_5009_C20_id
KFVGCGWMXMOOQR-UHFFFAOYSA-N	KFVGCGWMXMOOQR	CCn1nc(C)c(NC(=O)NC2CCCN(c3ccccc3F)C2)c1C	CCn1nc(C)c(NC(=O)NC2CCCN(c3ccccc3F)C2)c1C	AKOS033442625	['AKOS033442625', 'Z1580820003', '3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(2-fluorophenyl)piperidin-3-yl]urea', 'AKOS033442625', '3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(2-fluorophenyl)piperidin-3-yl]urea', None]	359.212139	2.5788	both	enamdisc	pluskal_enamine_5009_C20_id
KYMQEBCDYNQWMZ-UHFFFAOYSA-N	KYMQEBCDYNQWMZ	Cc1c(CN(C)c2nc(C3CC3)nc3c2CCC3)cn[nH]1	Cc1c(CN(C)c2nc(C3CC3)nc3c2CCC3)cn[nH]1	Z3077455199	['Z3077455199', '2-cyclopropyl-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine', '2-cyclopropyl-N-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine', 'Z3077455199', '2-cyclopropyl-N-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine', None]	283.179696	1.85646	positive	enamdisc	pluskal_enamine_5009_C20_id
GPNCXXINJWCFTI-UHFFFAOYSA-N	GPNCXXINJWCFTI	CNc1ccccc1C(=O)N1CCC(N2CCNC2=O)CC1	CNc1ccccc1C(=O)N1CCC(N2CCNC2=O)CC1	Z805300092	['Z805300092', '1-{1-[2-(methylamino)benzoyl]piperidin-4-yl}imidazolidin-2-one', 'Z805300092', '1-{1-[2-(methylamino)benzoyl]piperidin-4-yl}imidazolidin-2-one', None]	302.174276	0.92278	positive	enamdisc	pluskal_enamine_5009_C20_id
JSFXICBSCGLSDC-UHFFFAOYSA-N	JSFXICBSCGLSDC	Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1	Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1	Z3019765386	['Z3019765386', '1-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea', '1-[(5-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea', 'Z3019765386', '1-[(5-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea', None]	332.146011	1.90959	both	enamdisc	pluskal_enamine_5009_C20_id
SMJPEUOARVFABP-BXUZGUMPSA-N	SMJPEUOARVFABP	CC(C)(C)C1OCCC1c1noc(-c2c3CCCCc3no2)n1	CC(C)(C)[C@@H]1OCC[C@H]1c1noc(-c2c3CCCCc3no2)n1	AKOS034824335	['AKOS034824335', 'rac-3-{3-[(2R,3S)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl}-4,5,6,7-tetrahydro-2,1-benzoxazole', 'AKOS034824335', 'rac-3-{3-[(2R,3S)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl}-4,5,6,7-tetrahydro-2,1-benzoxazole', None]	317.173942	2.977850000000001	missing	enamdisc	pluskal_enamine_5009_C20_id
RICUYCGOMAYMDO-BUSXIPJBSA-N	RICUYCGOMAYMDO	COc1cccc2c1CCC2NC(=O)N1CCCC1CN1CCOCC1	COc1cccc2c1CCC2NC(=O)N1CCC[C@H]1CN1CCOCC1	AKOS034809199	['AKOS034809199', 'Z2183195286', '(2S)-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-2-[(morpholin-4-yl)methyl]pyrrolidine-1-carboxamide', 'AKOS034809199', '(2S)-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-2-[(morpholin-4-yl)methyl]pyrrolidine-1-carboxamide', None]	359.220892	1.61687	positive	enamdisc	pluskal_enamine_5009_C21_id
OYLXNSCRGGHEAB-UHFFFAOYSA-N	OYLXNSCRGGHEAB	CCc1c(C[S+]([O-])c2ncccc2Cl)c(C)no1	CCc1c(C[S+]([O-])c2ncccc2Cl)c(C)no1	Z2981885673	['Z2981885673', '3-chloro-2-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methanesulfinyl]pyridine', 'Z2981885673', '3-chloro-2-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methanesulfinyl]pyridine', None]	284.038626	2.629480000000001	positive	enamdisc	pluskal_enamine_5009_C21_id
OEQQRBOUOSQDPB-UHFFFAOYSA-N	OEQQRBOUOSQDPB	Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F	Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F	1-{3-[2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]phenyl}pyrrolidin-2-one	['1-{3-[2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]phenyl}pyrrolidin-2-one']	392.146011	2.601580000000001	positive	enamdisc	pluskal_enamine_5009_C21_id
GPVXZSBYKKZNTF-UHFFFAOYSA-N	GPVXZSBYKKZNTF	Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1	Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1	Z2166699086	['Z2166699086', '1-{4-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2-methylpiperazin-1-yl}-2-methylpropan-2-ol', 'Z2166699086', '1-{4-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2-methylpiperazin-1-yl}-2-methylpropan-2-ol', None]	332.151826	-0.5124099999999976	positive	enamdisc	pluskal_enamine_5009_C21_id
DGGRQHJGFNIOFZ-UHFFFAOYSA-N	DGGRQHJGFNIOFZ	O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1	O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1	Z398832506	['Z398832506', '3-[(1-oxo-1,2-dihydroisoquinolin-3-yl)formamido]propanoic acid', 'Z398832506', '3-[(1-oxo-1,2-dihydroisoquinolin-3-yl)formamido]propanoic acid', None]	260.079707	1.14936	both	enamdisc	pluskal_enamine_5009_C21_id
PDOSUVJAOSWEHR-ILMHWDKJSA-N	PDOSUVJAOSWEHR	CN1CCN(S(=O)(=O)NC2CC(Cn3cccn3)CC2O)CC1	CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1	Z3686196213	['Z3686196213', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-4-methylpiperazine-1-sulfonamide', 'Z3686196213', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-4-methylpiperazine-1-sulfonamide', None]	343.167811	-0.8955999999999977	both	enamdisc	pluskal_enamine_5009_C21_id
YLXMQNQSARIICL-UHFFFAOYSA-N	YLXMQNQSARIICL	COc1cccc(-c2cn(CCN3CCN(C)CC3)nn2)n1	COc1cccc(-c2cn(CCN3CCN(C)CC3)nn2)n1	Z2527311821	['Z2527311821', '1-{2-[4-(6-methoxypyridin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methylpiperazine', 'Z2527311821', '1-{2-[4-(6-methoxypyridin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methylpiperazine', None]	302.185509	-0.2463299999999992	positive	enamdisc	pluskal_enamine_5009_C21_id
KABKTKXMYWUASQ-UHFFFAOYSA-N	KABKTKXMYWUASQ	CC(SC(F)(F)F)C(=O)Nc1ncnn1-c1ncccn1	CC(SC(F)(F)F)C(=O)Nc1ncnn1-c1ncccn1	N-[1-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]-2-[(trifluoromethyl)sulfanyl]propanamide	['N-[1-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]-2-[(trifluoromethyl)sulfanyl]propanamide']	318.051065	1.06668	both	enamdisc	pluskal_enamine_5009_C21_id
SKAOBXJWPGBGOX-UHFFFAOYSA-N	SKAOBXJWPGBGOX	CC(NCC1CCCCC1NS(C)(=O)=O)C1CCCC1	CC(NCC1CCCCC1NS(C)(=O)=O)C1CCCC1	Z2164021205	['Z2164021205', 'N-(2-{[(1-cyclopentylethyl)amino]methyl}cyclohexyl)methanesulfonamide', 'Z2164021205', 'N-(2-{[(1-cyclopentylethyl)amino]methyl}cyclohexyl)methanesulfonamide', None]	302.202799	2.2627	positive	enamdisc	pluskal_enamine_5009_C22_id
OYTFPXYINHRSNU-UHFFFAOYSA-N	OYTFPXYINHRSNU	COc1cc(OC)cc(C(C(=O)O)N2CCn3ncnc3C2)c1	COc1cc(OC)cc(C(C(=O)O)N2CCn3ncnc3C2)c1	2-(3,5-dimethoxyphenyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl}acetic acid	['2-(3,5-dimethoxyphenyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl}acetic acid']	318.132805	-0.0974399999999993	both	enamdisc	pluskal_enamine_5009_C22_id
NMQDZSGMVDDCNV-UHFFFAOYSA-N	NMQDZSGMVDDCNV	O=C(O)c1ccccc1NS(=O)(=O)N1CCCCC1	O=C(O)c1ccccc1NS(=O)(=O)N1CCCCC1	2-[(piperidine-1-sulfonyl)amino]benzoic acid	['2-[(piperidine-1-sulfonyl)amino]benzoic acid']	284.083078	1.09208	negative	enamdisc	pluskal_enamine_5009_C22_id
RGSCCUAAWJGEBI-QUCCMNQESA-N	RGSCCUAAWJGEBI	NCC1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)CC1c1ccccc1	NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1	Z2466152852	['Z2466152852', '4-(4-{[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)benzamide', 'Z2466152852', '4-(4-{[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)benzamide', None]	392.167082	2.53915	positive	enamdisc	pluskal_enamine_5009_C22_id
WCWPAPBRBOOLFI-UHFFFAOYSA-N	WCWPAPBRBOOLFI	CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1	CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1	4-({[1-(2,2-difluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)sulfamoyl)benzoic acid	['4-({[1-(2,2-difluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)sulfamoyl)benzoic acid']	360.070382	0.8446699999999996	both	enamdisc	pluskal_enamine_5009_C22_id
VHVQFMCSWLHAHZ-UHFFFAOYSA-N	VHVQFMCSWLHAHZ	COc1cc(OC)c(C2CCCN2Cc2n[nH]c3c2COCC3)cc1	COc1cc(OC)c(C2CCCN2Cc2n[nH]c3c2COCC3)cc1	AKOS034087485	['AKOS034087485', '2-(2,4-dimethoxyphenyl)-1-({1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)pyrrolidine', 'AKOS034087485', '2-(2,4-dimethoxyphenyl)-1-({1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)pyrrolidine', None]	343.189592	1.6930399999999994	positive	enamdisc	pluskal_enamine_5009_C22_id
NSOZYBMMONCYDA-UHFFFAOYSA-N	NSOZYBMMONCYDA	COC1(CNC(=O)c2cnc3cccnn23)CCC1	COC1(CNC(=O)c2cnc3cccnn23)CCC1	Z2480578079	['Z2480578079', 'N-[(1-methoxycyclobutyl)methyl]imidazo[1,2-b]pyridazine-3-carboxamide', 'Z2480578079', 'N-[(1-methoxycyclobutyl)methyl]imidazo[1,2-b]pyridazine-3-carboxamide', None]	260.127326	0.7592799999999993	positive	enamdisc	pluskal_enamine_5009_C22_id
SYAQOKRJCGCDML-UHFFFAOYSA-N	SYAQOKRJCGCDML	Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1	Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1	AKOS033432186	['AKOS033432186', 'Z1566500179', '2-{4-[5-(4-fluorophenyl)-1-methyl-1H-pyrrole-2-carbonyl]morpholin-3-yl}ethan-1-ol', 'AKOS033432186', '2-{4-[5-(4-fluorophenyl)-1-methyl-1H-pyrrole-2-carbonyl]morpholin-3-yl}ethan-1-ol', None]	332.153621	1.6198699999999997	positive	enamdisc	pluskal_enamine_5009_C22_id
ZQBDVAWJUPDNFT-UHFFFAOYSA-N	ZQBDVAWJUPDNFT	O=C(CC1CC2CCC1C2)N1CCCc2n[nH]nc21	O=C(CC1CC2CCC1C2)N1CCCc2n[nH]nc21	Z1203263066	['Z1203263066', '2-{bicyclo[2.2.1]heptan-2-yl}-1-{1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-b]pyridin-4-yl}ethan-1-one', 'Z1203263066', '2-{bicyclo[2.2.1]heptan-2-yl}-1-{1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-b]pyridin-4-yl}ethan-1-one', None]	260.163711	1.47488	positive	enamdisc	pluskal_enamine_5009_D3_id
HDQVOMTYHUAGEH-UHFFFAOYSA-N	HDQVOMTYHUAGEH	NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c12	NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c12	Z2447991081	['Z2447991081', '4-(aminomethyl)-N-cyclopropyl-N-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', 'Z2447991081', '4-(aminomethyl)-N-cyclopropyl-N-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide', None]	392.182396	3.3239600000000022	positive	enamdisc	pluskal_enamine_5009_D3_id
VJYCXWALCKIKEN-UHFFFAOYSA-N	VJYCXWALCKIKEN	CCc1c[nH]c2c1c(N1CCC(C(=O)N3CCOCC3)CC1)ncn2	CCc1c[nH]c2c1c(N1CCC(C(=O)N3CCOCC3)CC1)ncn2	Z2967574210	['Z2967574210', '(1-(5-Ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)(morpholino)methanone', '[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-morpholin-4-ylmethanone', '2249153-90-8', '4-(1-{5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine', 'Z2967574210', '4-(1-{5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine', None]	343.200825	0.7317600000000002	positive	enamdisc	pluskal_enamine_5009_D3_id
CXYXVIISNOCCIG-UHFFFAOYSA-N	CXYXVIISNOCCIG	COC1(CS(=O)(=O)N2CC3CCCC3(N)C2)CCOCC1	COC1(CS(=O)(=O)N2CC3CCCC3(N)C2)CCOCC1	Z2904398359	['Z2904398359', '2-[(4-methoxyoxan-4-yl)methanesulfonyl]-octahydrocyclopenta[c]pyrrol-3a-amine', 'Z2904398359', '2-[(4-methoxyoxan-4-yl)methanesulfonyl]-octahydrocyclopenta[c]pyrrol-3a-amine', None]	318.161328	0.325000000000001	positive	enamdisc	pluskal_enamine_5009_D3_id
DUXBVGLLPXFQNH-NSHDSACASA-N	DUXBVGLLPXFQNH	CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1	C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1	Z1204825766	['Z1204825766', '(2S)-2-(4-chlorobenzenesulfonamido)-N-[(1-hydroxycyclopentyl)methyl]propanamide', 'Z1204825766', '(2S)-2-(4-chlorobenzenesulfonamido)-N-[(1-hydroxycyclopentyl)methyl]propanamide', None]	360.091056	1.3200899999999998	both	enamdisc	pluskal_enamine_5009_D3_id
ONSRWDNVASMRDT-UHFFFAOYSA-N	ONSRWDNVASMRDT	COC(=O)CNS(=O)(=O)c1c(Cl)sc(Cl)c1	COC(=O)CNS(=O)(=O)c1c(Cl)sc(Cl)c1	AKOS008972089	['AKOS008972089', 'methyl 2-(2,5-dichlorothiophene-3-sulfonamido)acetate', 'AKOS008972089', 'methyl 2-(2,5-dichlorothiophene-3-sulfonamido)acetate', None]	302.919355	1.3981900000000005	negative	enamdisc	pluskal_enamine_5009_D3_id
UOHUAXGULCBXCS-UHFFFAOYSA-N	UOHUAXGULCBXCS	COC(=O)c1c(F)ccc(NC(=O)N2CCCC2)c1F	COC(=O)c1c(F)ccc(NC(=O)N2CCCC2)c1F	Z2172363680	['Z2172363680', 'methyl 2,6-difluoro-3-[(pyrrolidine-1-carbonyl)amino]benzoate', 'Z2172363680', 'methyl 2,6-difluoro-3-[(pyrrolidine-1-carbonyl)amino]benzoate', None]	284.097249	1.94378	positive	enamdisc	pluskal_enamine_5009_D3_id
HAWCMVHJSYLLLP-UHFFFAOYSA-N	HAWCMVHJSYLLLP	CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1	CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1	2-(3,4-dihydronaphthalene-2-sulfonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine	['2-(3,4-dihydronaphthalene-2-sulfonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine']	332.155849	2.07758	positive	enamdisc	pluskal_enamine_5009_D3_id
WHZPXZLGEYQWNR-KDOFPFPSSA-N	WHZPXZLGEYQWNR	CCN(CC)CC12COCC1CN(C(=O)c1c3ccccn3nn1)C2	CCN(CC)C[C@]12COC[C@H]1CN(C(=O)c1c3ccccn3nn1)C2	Z3360305520	['Z3360305520', 'rac-{[(3aR,6aR)-5-{[1,2,3]triazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl}diethylamine', 'Z3360305520', 'rac-{[(3aR,6aR)-5-{[1,2,3]triazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl}diethylamine', None]	343.200825	0.8907799999999995	positive	enamdisc	pluskal_enamine_5009_D4_id
ITPQRYKRAURZNB-UHFFFAOYSA-N	ITPQRYKRAURZNB	CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1	CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1	Z1374844148	['Z1374844148', '1-[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl]-3-[(4-methyloxan-4-yl)methyl]urea', 'Z1374844148', '1-[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl]-3-[(4-methyloxan-4-yl)methyl]urea', None]	318.194343	2.30688	both	enamdisc	pluskal_enamine_5009_D4_id
LDDXORRBLIPWJL-UHFFFAOYSA-N	LDDXORRBLIPWJL	O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1	O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1	Z1436518598	['Z1436518598', '2-({4-[(pyrrolidin-1-yl)methyl]piperidin-1-yl}sulfonyl)phenol hydrochloride', 'Z1436518598', '2-({4-[(pyrrolidin-1-yl)methyl]piperidin-1-yl}sulfonyl)phenol hydrochloride', None]	324.150764	1.3182800000000003	positive	enamdisc	pluskal_enamine_5009_D4_id
XHJOXMSGWCWULK-UHFFFAOYSA-N	XHJOXMSGWCWULK	Cc1nnc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)cc1	Cc1nnc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)cc1	Z1232266467	['Z1232266467', '4-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-N-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]benzamide', 'Z1232266467', '4-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-N-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]benzamide', None]	392.196074	2.13638	both	enamdisc	pluskal_enamine_5009_D4_id
INACPPBYCYVOTD-UHFFFAOYSA-N	INACPPBYCYVOTD	CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1	CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1	AKOS015560092	['AKOS015560092', '({1-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)amine', 'AKOS015560092', '({1-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)amine', None]	260.174945	1.2479799999999994	positive	enamdisc	pluskal_enamine_5009_D4_id
XYIMKFRSVPSCIJ-UHFFFAOYSA-N	XYIMKFRSVPSCIJ	O=C1CCCc2c(ccc(NCc3nn(-c4ccccc4)cc3)c2)N1	O=C1CCCc2c(ccc(NCc3nn(-c4ccccc4)cc3)c2)N1	Z1583871154	['Z1583871154', '7-{[(1-phenyl-1H-pyrazol-3-yl)methyl]amino}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', 'Z1583871154', '7-{[(1-phenyl-1H-pyrazol-3-yl)methyl]amino}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', None]	332.163711	2.69855	positive	enamdisc	pluskal_enamine_5009_D4_id
LPNDONTWOUPAJM-UHFFFAOYSA-N	LPNDONTWOUPAJM	O=C(O)C(NS(=O)(=O)CC1CC1)c1ccc(Cl)cc1	O=C(O)C(NS(=O)(=O)CC1CC1)c1ccc(Cl)cc1	Z1738107960	['Z1738107960', '2-(4-chlorophenyl)-2-(cyclopropylmethanesulfonamido)acetic acid', 'Z1738107960', '2-(4-chlorophenyl)-2-(cyclopropylmethanesulfonamido)acetic acid', None]	303.033207	1.74039	negative	enamdisc	pluskal_enamine_5009_D4_id
NSDIZIKJLOODGT-UHFFFAOYSA-N	NSDIZIKJLOODGT	COc1noc(C(=O)NC(CCO)C2CCOCC2)c1	COc1noc(C(=O)NC(CCO)C2CCOCC2)c1	AKOS033545942	['AKOS033545942', 'N-[3-hydroxy-1-(oxan-4-yl)propyl]-3-methoxy-1,2-oxazole-5-carboxamide', 'AKOS033545942', 'N-[3-hydroxy-1-(oxan-4-yl)propyl]-3-methoxy-1,2-oxazole-5-carboxamide', None]	284.137222	0.0734799999999999	both	enamdisc	pluskal_enamine_5009_D4_id
JRVAJMLWXOTGEG-UHFFFAOYSA-N	JRVAJMLWXOTGEG	COc1c(C(C)NC(=O)C(N)CC2CCCCC2)cc(C)cc1	COc1c(C(C)NC(=O)C(N)CC2CCCCC2)cc(C)cc1	AKOS026834000	['AKOS026834000', 'Z2007084776', '2-amino-3-cyclohexyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide', 'AKOS026834000', '2-amino-3-cyclohexyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide', None]	318.230728	2.90669	positive	enamdisc	pluskal_enamine_5009_D5_id
KZRPSZXCLKOGMY-UHFFFAOYSA-N	KZRPSZXCLKOGMY	O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1	O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1	AKOS012239508	['AKOS012239508', '3-[(3-hydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid', 'Z1037577474', '3-{[(3-hydroxypyrrolidin-1-yl)sulfonyl]methyl}benzoic acid', 'AKOS012239508', '3-{[(3-hydroxypyrrolidin-1-yl)sulfonyl]methyl}benzoic acid', None]	285.067094	0.1717800000000001	negative	enamdisc	pluskal_enamine_5009_D5_id
PJWPVHXQBRYMKK-UHFFFAOYSA-N	PJWPVHXQBRYMKK	Cc1nnnn1-c1cccc(NC(=O)NCCN2CCC(C)CC2)c1	Cc1nnnn1-c1cccc(NC(=O)NCCN2CCC(C)CC2)c1	AKOS034297139	['AKOS034297139', 'Z414004510', '1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea', 'AKOS034297139', '1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea', None]	343.212058	1.19879	both	enamdisc	pluskal_enamine_5009_D5_id
WOVHPXRBMZQSAN-UONOGXRCSA-N	WOVHPXRBMZQSAN	CC1Cc2c([nH]nc2C(=O)N2CCn3c(Cc4ccccc4)nnc3C2)C(C)O1	C[C@H]1Cc2c([nH]nc2C(=O)N2CCn3c(Cc4ccccc4)nnc3C2)[C@@H](C)O1	rac-(5R,7S)-3-{3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole	['rac-(5R,7S)-3-{3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole']	392.196074	1.94194	both	enamdisc	pluskal_enamine_5009_D5_id
FHQUQRCUGGWIOO-UHFFFAOYSA-N	FHQUQRCUGGWIOO	O=C(Cc1cc(Cl)ccc1)Nc1n[nH]c2c1c(F)ccc2	O=C(Cc1cc(Cl)ccc1)Nc1n[nH]c2c1c(F)ccc2	EDJ-MED-c8e7a002-13	['EDJ-MED-c8e7a002-13', 'BDBM496177', 'Z4661830686', '2-(3-chlorophenyl)-N-(4-fluoro-2H-indazol-3-yl)acetamide', 'EDJ-MED-c8e7a002-13', '2-(3-chlorophenyl)-N-(4-fluoro-2H-indazol-3-yl)acetamide', None]	303.057468	2.67286	both	enamdisc	pluskal_enamine_5009_D5_id
VYLXYZFWFNCYDZ-UHFFFAOYSA-N	VYLXYZFWFNCYDZ	CC(C)(C)n1cc(NC(=O)C2CCCN(CC(F)(F)F)C2)cn1	CC(C)(C)n1cc(NC(=O)C2CCCN(CC(F)(F)F)C2)cn1	Z909236446	['Z909236446', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide', 'Z909236446', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide', None]	332.182396	2.4702900000000003	positive	enamdisc	pluskal_enamine_5009_D5_id
UMKYRDXFDLDLDV-DYVFJYSZSA-N	UMKYRDXFDLDLDV	COCCN1C(=O)CC(CNC(=O)c2coc(C)c2)C1c1cn(C)nc1	COCCN1C(=O)C[C@H](CNC(=O)c2coc(C)c2)[C@H]1c1cn(C)nc1	CHEMBL4988539	['CHEMBL4988539', 'Z2642490206', 'rac-N-{[(2R,3S)-1-(2-methoxyethyl)-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl}-5-methylfuran-3-carboxamide', 'CHEMBL4988539', 'rac-N-{[(2R,3S)-1-(2-methoxyethyl)-2-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl}-5-methylfuran-3-carboxamide', None]	360.179755	1.1233899999999992	missing	enamdisc	pluskal_enamine_5009_D5_id
IMMZDWILUYLSDX-UHFFFAOYSA-N	IMMZDWILUYLSDX	CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1	CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1	Z3184081327	['Z3184081327', 'N-cyclopentyl-3-(methanesulfonylmethyl)oxetane-3-carboxamide', 'Z3184081327', 'N-cyclopentyl-3-(methanesulfonylmethyl)oxetane-3-carboxamide', None]	261.103479	0.1063999999999998	both	enamdisc	pluskal_enamine_5009_D5_id
PIDYUUZZGSDVAA-UHFFFAOYSA-N	PIDYUUZZGSDVAA	O=C(Nc1cnccc1)C1CC(c2ccc(F)cc2)=NO1	O=C(Nc1cnccc1)C1CC(c2ccc(F)cc2)=NO1	ChemDiv3_010272	['ChemDiv3_010272', 'HMS1502C20', 'AKOS003391569', 'CCG-134379', 'SR-01000133019', 'SR-01000133019-1', 'BRD-A35513178-001-01-2', '3-(4-FLUOROPHENYL)-N~5~-(3-PYRIDYL)-4,5-DIHYDRO-5-ISOXAZOLECARBOXAMIDE', '3-(4-fluorophenyl)-N-(pyridin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide', 'ChemDiv3_010272', '3-(4-fluorophenyl)-N-(pyridin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide', None]	285.091355	1.91708	both	enamdisc	pluskal_enamine_5009_D6_id
FEFNPHLYPOEEST-UHFFFAOYSA-N	FEFNPHLYPOEEST	Cc1c(S(=O)(=O)N2CCC(OCC(=O)O)CC2)scc1	Cc1c(S(=O)(=O)N2CCC(OCC(=O)O)CC2)scc1	Z1739144303	['Z1739144303', '2-({1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}oxy)acetic acid', 'Z1739144303', '2-({1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}oxy)acetic acid', None]	319.054815	1.1480999999999997	both	enamdisc	pluskal_enamine_5009_D6_id
YVJWPJZQZWEMEC-UHFFFAOYSA-N	YVJWPJZQZWEMEC	CC(C)(C(=O)N1CC(O)(C2CC2)C1)S(C)(=O)=O	CC(C)(C(=O)N1CC(O)(C2CC2)C1)S(C)(=O)=O	AKOS015276730	['AKOS015276730', 'Z1268692141', '1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methanesulfonyl-2-methylpropan-1-one', 'AKOS015276730', '1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methanesulfonyl-2-methylpropan-1-one', None]	261.103479	-0.2071000000000002	positive	enamdisc	pluskal_enamine_5009_D6_id
NACWRTWHNNTBEP-UHFFFAOYSA-N	NACWRTWHNNTBEP	COCC1(C(=O)O)CCN(S(=O)(=O)c2cocc2)CC1	COCC1(C(=O)O)CCN(S(=O)(=O)c2cocc2)CC1	Z2066047973	['Z2066047973', '1-(furan-3-sulfonyl)-4-(methoxymethyl)piperidine-4-carboxylic acid', 'Z2066047973', '1-(furan-3-sulfonyl)-4-(methoxymethyl)piperidine-4-carboxylic acid', None]	303.077658	0.6734900000000006	negative	enamdisc	pluskal_enamine_5009_D6_id
KNGWAFICQHSBMY-UHFFFAOYSA-N	KNGWAFICQHSBMY	Cc1c(C(=O)NC(C)c2cc3c(cc2)CCCC3)cnn1-c1ccncc1	Cc1c(C(=O)NC(C)c2cc3c(cc2)CCCC3)cnn1-c1ccncc1	Z1537119862	['Z1537119862', '5-methyl-1-(pyridin-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-pyrazole-4-carboxamide', 'Z1537119862', '5-methyl-1-(pyridin-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-pyrazole-4-carboxamide', None]	360.195011	3.4819600000000026	positive	enamdisc	pluskal_enamine_5009_D6_id
VWJIUCQNFNUCFK-UHFFFAOYSA-N	VWJIUCQNFNUCFK	CC(C)C(=O)N1CCC(C(=O)NC2CN(C)Cc3ccccc32)CC1	CC(C)C(=O)N1CCC(C(=O)NC2CN(C)Cc3ccccc32)CC1	AKOS033396899	['AKOS033396899', 'Z1522900459', 'N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-1-(2-methylpropanoyl)piperidine-4-carboxamide', 'AKOS033396899', 'N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-1-(2-methylpropanoyl)piperidine-4-carboxamide', None]	343.225977	2.07448	positive	enamdisc	pluskal_enamine_5009_D6_id
XDNXDQVRBCCRRQ-UHFFFAOYSA-N	XDNXDQVRBCCRRQ	O=C(NS(=O)(=O)C1CCOC1)c1ccc(Br)cc1	O=C(NS(=O)(=O)C1CCOC1)c1ccc(Br)cc1	Z1197281443	['Z1197281443', '4-bromo-N-(oxolane-3-sulfonyl)benzamide', 'Z1197281443', '4-bromo-N-(oxolane-3-sulfonyl)benzamide', None]	332.967041	1.24289	negative	enamdisc	pluskal_enamine_5009_D6_id
DMHIXAMXFNWOGQ-UHFFFAOYSA-N	DMHIXAMXFNWOGQ	COC1C2CC3CN(C(=O)Nc4c(-c5cn(C)nc5)nc5ccccn45)C1C3C2	COC1C2CC3CN(C(=O)Nc4c(-c5cn(C)nc5)nc5ccccn45)C1C3C2	Z2108114053	['Z2108114053', '2-methoxy-N-[2-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-azatricyclo[4.2.1.0,3,7]nonane-4-carboxamide', 'Z2108114053', '2-methoxy-N-[2-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-azatricyclo[4.2.1.0,3,7]nonane-4-carboxamide', None]	392.196074	1.6470599999999995	both	enamdisc	pluskal_enamine_5009_D6_id
UZXLOHITSFZSIN-UHFFFAOYSA-N	UZXLOHITSFZSIN	CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O	CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O	AKOS009363443	['AKOS009363443', 'Z398839692', '2-[3-(1H-benzimidazol-2-yl)propanoylamino]propanoic acid', '2-[3-(1H-1,3-benzodiazol-2-yl)propanamido]propanoic acid', 'AKOS009363443', '2-[3-(1H-1,3-benzodiazol-2-yl)propanamido]propanoic acid', None]	261.111341	0.6016699999999999	both	enamdisc	pluskal_enamine_5009_D7_id
WZYYCGMPAWJUPP-UHFFFAOYSA-N	WZYYCGMPAWJUPP	CCN(CCC(=O)O)S(=O)(=O)c1cc(C)c(C)cc1	CCN(CCC(=O)O)S(=O)(=O)c1cc(C)c(C)cc1	AKOS005806456	['AKOS005806456', 'Z728859136', '3-[(3,4-dimethylphenyl)sulfonyl-ethylamino]propanoic acid', '3-(N-ethyl-3,4-dimethylbenzenesulfonamido)propanoic acid', 'AKOS005806456', '3-(N-ethyl-3,4-dimethylbenzenesulfonamido)propanoic acid', None]	285.103479	1.5713099999999998	both	enamdisc	pluskal_enamine_5009_D7_id
RMUINWUNLFKJCJ-UHFFFAOYSA-N	RMUINWUNLFKJCJ	CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O	CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O	AKOS033001363	['AKOS033001363', 'N-[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]-5-methyl-6-oxo-1-phenyl-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxamide', 'AKOS033001363', 'N-[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]-5-methyl-6-oxo-1-phenyl-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxamide', None]	393.147075	-1.2092099999999957	both	enamdisc	pluskal_enamine_5009_D7_id
LOFOONHIPBPYSZ-UHFFFAOYSA-N	LOFOONHIPBPYSZ	CC(C)N(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1	CC(C)N(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1	AKOS025480469	['AKOS025480469', '4-(3-{4-[methyl(propan-2-yl)carbamoyl]piperidin-1-yl}-3-oxopropyl)benzoic acid', 'AKOS025480469', '4-(3-{4-[methyl(propan-2-yl)carbamoyl]piperidin-1-yl}-3-oxopropyl)benzoic acid', None]	360.204907	2.3133800000000004	both	enamdisc	pluskal_enamine_5009_D7_id
YEAKLPSKXGBROJ-UHFFFAOYSA-N	YEAKLPSKXGBROJ	O=C1CCCCCCN1CC(=O)N1CCCCCC1c1ccncc1	O=C1CCCCCCN1CC(=O)N1CCCCCC1c1ccncc1	Z444701690	['Z444701690', '1-{2-oxo-2-[2-(pyridin-4-yl)azepan-1-yl]ethyl}azocan-2-one', 'Z444701690', '1-{2-oxo-2-[2-(pyridin-4-yl)azepan-1-yl]ethyl}azocan-2-one', None]	343.225977	3.2632900000000022	positive	enamdisc	pluskal_enamine_5009_D7_id
KKCWCBMNEKKYDV-UHFFFAOYSA-N	KKCWCBMNEKKYDV	O=C(O)CC1CCCCN1C(=O)c1c2sccc2ccc1	O=C(O)CC1CCCCN1C(=O)c1c2sccc2ccc1	Z2910752532	['Z2910752532', '2-[1-(1-benzothiophene-7-carbonyl)piperidin-2-yl]acetic acid', 'Z2910752532', '2-[1-(1-benzothiophene-7-carbonyl)piperidin-2-yl]acetic acid', None]	303.092914	2.887570000000001	both	enamdisc	pluskal_enamine_5009_D7_id
WTAIKBYYOMZXML-UHFFFAOYSA-N	WTAIKBYYOMZXML	Cc1noc(NC(=O)Cn2cnc3c(c(C)c(C)s3)c2=O)n1	Cc1noc(NC(=O)Cn2cnc3c(c(C)c(C)s3)c2=O)n1	2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide	['2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide']	319.07391	1.3316900000000005	both	enamdisc	pluskal_enamine_5009_D7_id
QNSAUOLIMSZTQW-UHFFFAOYSA-N	QNSAUOLIMSZTQW	Cc1csc(C(C)NS(=O)(=O)N2CCCC(C(=O)O)C2)n1	Cc1csc(C(C)NS(=O)(=O)N2CCCC(C(=O)O)C2)n1	AKOS013812242	['AKOS013812242', 'Z1233183667', '1-{[1-(4-methyl-1,3-thiazol-2-yl)ethyl]sulfamoyl}piperidine-3-carboxylic acid', 'AKOS013812242', '1-{[1-(4-methyl-1,3-thiazol-2-yl)ethyl]sulfamoyl}piperidine-3-carboxylic acid', None]	333.081698	1.0340999999999998	both	enamdisc	pluskal_enamine_5009_D7_id
JHWWGAMSQLJHGH-UHFFFAOYSA-N	JHWWGAMSQLJHGH	O=C(O)CC(NC(=O)c1cc2c(cc1)NC(=O)CC2)c1cccs1	O=C(O)CC(NC(=O)c1cc2c(cc1)NC(=O)CC2)c1cccs1	Z372741138	['Z372741138', '3-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-3-thiophen-2-ylpropanoic acid', '3-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)formamido]-3-(thiophen-2-yl)propanoic acid', 'Z372741138', '3-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)formamido]-3-(thiophen-2-yl)propanoic acid', None]	344.083078	2.03386	both	enamdisc	pluskal_enamine_5009_D8_id
WVNKBMACKOFXLB-UHFFFAOYSA-N	WVNKBMACKOFXLB	CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1	CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1	Z2219215583	['Z2219215583', '7-[({5-[(methylsulfanyl)methyl]-1,3-thiazol-2-yl}methyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', 'Z2219215583', '7-[({5-[(methylsulfanyl)methyl]-1,3-thiazol-2-yl}methyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', None]	333.096954	2.967650000000001	positive	enamdisc	pluskal_enamine_5009_D8_id
ZYSRMYUKFLZXTG-UHFFFAOYSA-N	ZYSRMYUKFLZXTG	Cc1cc(CC(=O)NC2(C(=O)O)CCCC2)ccc1	Cc1cc(CC(=O)NC2(C(=O)O)CCCC2)ccc1	AKOS006079425	['AKOS006079425', 'Z979744780', '1-[[2-(3-methylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid', '1-[2-(3-methylphenyl)acetamido]cyclopentane-1-carboxylic acid', 'AKOS006079425', '1-[2-(3-methylphenyl)acetamido]cyclopentane-1-carboxylic acid', None]	261.136493	1.9416999999999995	both	enamdisc	pluskal_enamine_5009_D8_id
YXLILCIHLQLSQZ-UHFFFAOYSA-N	YXLILCIHLQLSQZ	O=C(NCC1COCCO1)c1cc(Nc2nccs2)ccc1	O=C(NCC1COCCO1)c1cc(Nc2nccs2)ccc1	Z2949428003	['Z2949428003', 'N-[(1,4-dioxan-2-yl)methyl]-3-[(1,3-thiazol-2-yl)amino]benzamide', 'Z2949428003', 'N-[(1,4-dioxan-2-yl)methyl]-3-[(1,3-thiazol-2-yl)amino]benzamide', None]	319.099062	1.21597	both	enamdisc	pluskal_enamine_5009_D8_id
TWAUFOXDIFBJKZ-UHFFFAOYSA-N	TWAUFOXDIFBJKZ	O=C(O)CCN(Cc1ccccc1)C(=O)c1cnncc1	O=C(O)CCN(Cc1ccccc1)C(=O)c1cnncc1	3-[N-benzyl-1-(pyridazin-4-yl)formamido]propanoic acid	['3-[N-benzyl-1-(pyridazin-4-yl)formamido]propanoic acid']	285.111341	1.48428	both	enamdisc	pluskal_enamine_5009_D8_id
KJTASHNTUXKRLX-QLYZIHHJSA-N	KJTASHNTUXKRLX	CCC(C)C(NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O	CC[C@H](C)[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O	AKOS026035333	['AKOS026035333', 'Z1517541833', '(2S,3S)-2-[2-(4-benzylpiperidin-1-yl)propanamido]-3-methylpentanoic acid', 'AKOS026035333', '(2S,3S)-2-[2-(4-benzylpiperidin-1-yl)propanamido]-3-methylpentanoic acid', None]	360.241293	2.89039	both	enamdisc	pluskal_enamine_5009_D8_id
SPPZAOFLFGQFKC-HNAYVOBHSA-N	SPPZAOFLFGQFKC	CC12CN(C(=O)COC3CCCC3)CC1CN(S(=O)(=O)c1cnccc1)C2	C[C@]12CN(C(=O)COC3CCCC3)C[C@H]1CN(S(=O)(=O)c1cnccc1)C2	AKOS034825762	['AKOS034825762', 'Z3177922535', '1-[(3aR,6aS)-3a-methyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentyloxyethanone', 'rac-1-[(3aR,6aS)-3a-methyl-5-(pyridine-3-sulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(cyclopentyloxy)ethan-1-one', 'AKOS034825762', 'rac-1-[(3aR,6aS)-3a-methyl-5-(pyridine-3-sulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(cyclopentyloxy)ethan-1-one', None]	393.172227	1.4017900000000003	positive	enamdisc	pluskal_enamine_5009_D8_id
SBROCBAZOQRIHN-UHFFFAOYSA-N	SBROCBAZOQRIHN	COC(C(=O)NC1CC(O)C1)c1ccccc1C(F)(F)F	COC(C(=O)NC1CC(O)C1)c1ccccc1C(F)(F)F	2-methoxy-N-[(1r,3r)-3-hydroxycyclobutyl]-2-[2-(trifluoromethyl)phenyl]acetamide	['2-methoxy-N-[(1r,3r)-3-hydroxycyclobutyl]-2-[2-(trifluoromethyl)phenyl]acetamide']	303.108228	1.92298	positive	enamdisc	pluskal_enamine_5009_D8_id
UANBJYJAEZUHSN-UHFFFAOYSA-N	UANBJYJAEZUHSN	Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1	Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1	5-{[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl}-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid	['5-{[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl}-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid']	344.094311	1.2971900000000005	both	enamdisc	pluskal_enamine_5009_D9_id
BRBXABZUSGCTFT-UHFFFAOYSA-N	BRBXABZUSGCTFT	CCc1nocc1CNc1cc2c(cc1)NC(=O)CCC2	CCc1nocc1CNc1cc2c(cc1)NC(=O)CCC2	7-{[(3-ethyl-1,2-oxazol-4-yl)methyl]amino}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one	['7-{[(3-ethyl-1,2-oxazol-4-yl)methyl]amino}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one']	285.147727	2.19855	positive	enamdisc	pluskal_enamine_5009_D9_id
XQXCXFKJHQJVID-UHFFFAOYSA-N	XQXCXFKJHQJVID	O=C(O)COc1c(Cl)cc(NC(=O)CC2CCS(=O)(=O)C2)cc1	O=C(O)COc1c(Cl)cc(NC(=O)CC2CCS(=O)(=O)C2)cc1	AKOS026146782	['AKOS026146782', 'Z1603686730', '2-{2-chloro-4-[2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamido]phenoxy}acetic acid', 'AKOS026146782', '2-{2-chloro-4-[2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamido]phenoxy}acetic acid', None]	361.038686	0.7236800000000003	both	enamdisc	pluskal_enamine_5009_D9_id
KERVPWQLRPKBTB-UHFFFAOYSA-N	KERVPWQLRPKBTB	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C	Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C	Z811277528	['Z811277528', '1,3-dimethyl-N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'Z811277528', '1,3-dimethyl-N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	393.18009	1.2819699999999996	both	enamdisc	pluskal_enamine_5009_D9_id
NWRXZJOLSLIFFY-LSDHHAIUSA-N	NWRXZJOLSLIFFY	Cn1cc(C2CC2C(=O)NCCc2ccc(Cl)cc2)cn1	Cn1cc([C@@H]2C[C@H]2C(=O)NCCc2ccc(Cl)cc2)cn1	Z2290322782	['Z2290322782', 'rac-(1R,2R)-N-[2-(4-chlorophenyl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide', 'Z2290322782', 'rac-(1R,2R)-N-[2-(4-chlorophenyl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide', None]	303.11384	2.4264800000000006	both	enamdisc	pluskal_enamine_5009_D9_id
CICRUGWNKZFEIX-UHFFFAOYSA-N	CICRUGWNKZFEIX	COCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C1CCCO1	COCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C1CCCO1	N-[2-methoxy-1-(oxolan-2-yl)ethyl]-4-(trifluoromethoxy)benzamide	['N-[2-methoxy-1-(oxolan-2-yl)ethyl]-4-(trifluoromethoxy)benzamide']	333.118793	1.99188	positive	enamdisc	pluskal_enamine_5009_D9_id
MOCPBKQAABBKBL-UHFFFAOYSA-N	MOCPBKQAABBKBL	CN1CCC(O)(CNCc2cc3c(ccnc3)o2)C1	CN1CCC(O)(CNCc2cc3c(ccnc3)o2)C1	Z2480789147	['Z2480789147', '3-{[({furo[3,2-c]pyridin-2-yl}methyl)amino]methyl}-1-methylpyrrolidin-3-ol', 'Z2480789147', '3-{[({furo[3,2-c]pyridin-2-yl}methyl)amino]methyl}-1-methylpyrrolidin-3-ol', None]	261.147727	0.5008699999999995	positive	enamdisc	pluskal_enamine_5009_D9_id
SGOMWHNVRHNSOY-UHFFFAOYSA-N	SGOMWHNVRHNSOY	O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F	O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F	3-{1,1-difluoro-6-azaspiro[2.5]octane-6-carbonyl}-2,7-naphthyridin-1-ol	['3-{1,1-difluoro-6-azaspiro[2.5]octane-6-carbonyl}-2,7-naphthyridin-1-ol']	319.113233	2.601260000000001	both	enamdisc	pluskal_enamine_5009_D9_id
HFAANHGVVIYJLA-UHFFFAOYSA-N	HFAANHGVVIYJLA	CCn1nc(C)c(C(=O)N(C)Cc2cocc2)c1C	CCn1nc(C)c(C(=O)N(C)Cc2cocc2)c1C	Z1038336684	['Z1038336684', '1-ethyl-N-(furan-3-ylmethyl)-N,3,5-trimethylpyrazole-4-carboxamide', '1-ethyl-N-[(furan-3-yl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide', 'Z1038336684', '1-ethyl-N-[(furan-3-yl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide', None]	261.147727	2.1662	positive	enamdisc	pluskal_enamine_5009_D10_id
ZPCYDLYDQCUNFK-UHFFFAOYSA-N	ZPCYDLYDQCUNFK	COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1	COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1	AKOS033182955	"['AKOS033182955' 'Z1233805622'
 '7-(3,5-Dimethoxybenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione']"	319.116821	-0.8516299999999988	both	enamdisc	pluskal_enamine_5009_D10_id
SSPJSBPDDJPRML-UHFFFAOYSA-N	SSPJSBPDDJPRML	CCn1nc(C)cc1C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1	CCn1nc(C)cc1C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1	Z995833180	['Z995833180', 'N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide', 'Z995833180', 'N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide', None]	344.105545	1.0894599999999997	both	enamdisc	pluskal_enamine_5009_D10_id
JGCDGTSDQQFZNV-UHFFFAOYSA-N	JGCDGTSDQQFZNV	O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1	O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1	Z2219324799	['Z2219324799', '3-benzyl-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,4-diazepan-2-one', 'Z2219324799', '3-benzyl-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,4-diazepan-2-one', None]	393.205242	1.3375700000000013	positive	enamdisc	pluskal_enamine_5009_D10_id
NOOUVTJJGBMPAC-UHFFFAOYSA-N	NOOUVTJJGBMPAC	Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1	Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1	Z1738343946	['Z1738343946', 'N-(2-methylpyrimidin-4-yl)-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide', 'Z1738343946', 'N-(2-methylpyrimidin-4-yl)-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide', None]	303.115381	2.16299	positive	enamdisc	pluskal_enamine_5009_D10_id
OQPXXLIGHJJYEY-UHFFFAOYSA-N	OQPXXLIGHJJYEY	CCOc1c(CNC(=O)c2nn(C)c(C3CC3)c2)ccc(Cl)c1	CCOc1c(CNC(=O)c2nn(C)c(C3CC3)c2)ccc(Cl)c1	AKOS033382505	['AKOS033382505', 'Z1500505160', 'N-[(4-chloro-2-ethoxyphenyl)methyl]-5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxamide', 'AKOS033382505', 'N-[(4-chloro-2-ethoxyphenyl)methyl]-5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxamide', None]	333.124405	2.653060000000001	positive	enamdisc	pluskal_enamine_5009_D10_id
GLKYSTMRHINXHV-UHFFFAOYSA-N	GLKYSTMRHINXHV	Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1	Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1	Z2000299967	['Z2000299967', 'N-[(2-{[2-methyl-6-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclopentyl)methyl]methanesulfonamide', 'Z2000299967', 'N-[(2-{[2-methyl-6-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclopentyl)methyl]methanesulfonamide', None]	361.157246	1.1614799999999998	both	enamdisc	pluskal_enamine_5009_D10_id
PNEPLVHCVRVQKA-UHFFFAOYSA-N	PNEPLVHCVRVQKA	CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1	CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1	Z1510035791	['Z1510035791', 'N-(2,2-dimethylcyclopentyl)-1-(propan-2-yl)-1H-imidazole-4-sulfonamide', 'Z1510035791', 'N-(2,2-dimethylcyclopentyl)-1-(propan-2-yl)-1H-imidazole-4-sulfonamide', None]	285.151098	2.21299	positive	enamdisc	pluskal_enamine_5009_D10_id
PQHBGSOCHTWJHK-XQQFMLRXSA-N	PQHBGSOCHTWJHK	OC1CCC2CN(c3nnnn3CCc3cccs3)CC2C1	O[C@H]1CC[C@H]2CN(c3nnnn3CCc3cccs3)C[C@H]2C1	rac-(3aR,5R,7aS)-2-{1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3,4-tetrazol-5-yl}-octahydro-1H-isoindol-5-ol	['rac-(3aR,5R,7aS)-2-{1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3,4-tetrazol-5-yl}-octahydro-1H-isoindol-5-ol']	319.146681	1.1391799999999996	positive	enamdisc	pluskal_enamine_5009_D11_id
DGGSYAGFIJSICL-UHFFFAOYSA-N	DGGSYAGFIJSICL	O=C(Nc1c(N2CCC(O)CC2)nccc1)C1CC1	O=C(Nc1c(N2CCC(O)CC2)nccc1)C1CC1	Z1127215179	['Z1127215179', 'N-[2-(4-hydroxypiperidin-1-yl)pyridin-3-yl]cyclopropanecarboxamide', 'Z1127215179', 'N-[2-(4-hydroxypiperidin-1-yl)pyridin-3-yl]cyclopropanecarboxamide', None]	261.147727	0.6299799999999991	positive	enamdisc	pluskal_enamine_5009_D11_id
UCLBPTWCILATDD-UHFFFAOYSA-N	UCLBPTWCILATDD	O=C1NC(=O)C2(CCCN(C(=O)Cc3ccc(O)cc3)C2)N1	O=C1NC(=O)C2(CCCN(C(=O)Cc3ccc(O)cc3)C2)N1	Z1469759478	['Z1469759478', '7-[2-(4-hydroxyphenyl)acetyl]-1,3,7-triazaspiro[4.5]decane-2,4-dione', 'Z1469759478', '7-[2-(4-hydroxyphenyl)acetyl]-1,3,7-triazaspiro[4.5]decane-2,4-dione', None]	303.121906	-0.3818200000000006	both	enamdisc	pluskal_enamine_5009_D11_id
NSBBIWIENDAPKZ-UHFFFAOYSA-N	NSBBIWIENDAPKZ	O=C(NCc1c(OCC(F)(F)F)nccc1)N1CCCC(O)C1	O=C(NCc1c(OCC(F)(F)F)nccc1)N1CCCC(O)C1	AKOS008705236	['AKOS008705236', 'Z509241900', '3-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]piperidine-1-carboxamide', '3-hydroxy-N-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}piperidine-1-carboxamide', 'AKOS008705236', '3-hydroxy-N-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}piperidine-1-carboxamide', None]	333.130026	1.17188	both	enamdisc	pluskal_enamine_5009_D11_id
CBVQPHZQMFAQBN-UHFFFAOYSA-N	CBVQPHZQMFAQBN	CS(=O)(=O)CCn1ncc2c(c(Cl)ccc2)c1=O	CS(=O)(=O)CCn1ncc2c(c(Cl)ccc2)c1=O	8-Chloro-2-(2-methylsulfonylethyl)phthalazin-1-one	['8-Chloro-2-(2-methylsulfonylethyl)phthalazin-1-one', 'Z2982125607', '8-chloro-2-(2-methanesulfonylethyl)-1,2-dihydrophthalazin-1-one', '8-Chloro-2-(2-methylsulfonylethyl)phthalazin-1-one', '8-chloro-2-(2-methanesulfonylethyl)-1,2-dihydrophthalazin-1-one', None]	286.017891	1.5659699999999996	positive	enamdisc	pluskal_enamine_5009_D11_id
PHGDOMQNGCYPFK-UHFFFAOYSA-N	PHGDOMQNGCYPFK	COCC1(C(=O)O)CCN(c2nccn3nc(C(F)(F)F)cc23)C1	COCC1(C(=O)O)CCN(c2nccn3nc(C(F)(F)F)cc23)C1	AKOS034112711	['AKOS034112711', 'Z2989398586', '3-(methoxymethyl)-1-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolidine-3-carboxylic acid', 'AKOS034112711', '3-(methoxymethyl)-1-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolidine-3-carboxylic acid', None]	344.109625	1.02607	both	enamdisc	pluskal_enamine_5009_D11_id
FOMUNSXNRVVFLS-MSHQNWJPSA-N	FOMUNSXNRVVFLS	CC1Cc2c([nH]nc2C(=O)NC2CCC(O)(C(F)(F)F)CC2)C(C)O1	C[C@H]1Cc2c([nH]nc2C(=O)NC2CCC(O)(C(F)(F)F)CC2)[C@@H](C)O1	rac-(5R,7S)-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide	['rac-(5R,7S)-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide']	361.161326	2.2335700000000003	both	enamdisc	pluskal_enamine_5009_D11_id
RXQUWUHEEICVCX-UHFFFAOYSA-N	RXQUWUHEEICVCX	Cc1c(-c2nnc(CN3CCN(C4CCCC4)CC3)o2)c(-c2ccccc2)no1	Cc1c(-c2nnc(CN3CCN(C4CCCC4)CC3)o2)c(-c2ccccc2)no1	1-cyclopentyl-4-{[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl}piperazine	['1-cyclopentyl-4-{[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl}piperazine']	393.216475	2.890760000000002	positive	enamdisc	pluskal_enamine_5009_D11_id
JBNYPOFGOFPJFJ-UHFFFAOYSA-N	JBNYPOFGOFPJFJ	O=C(NCc1ccc(OC(F)(F)F)cc1)c1n[nH]nc1	O=C(NCc1ccc(OC(F)(F)F)cc1)c1n[nH]nc1	1477950-64-3	['1477950-64-3', 'N-(4-(trifluoromethoxy)benzyl)-1H-1,2,3-triazole-5-carboxamide', 'AKOS024545386', 'F6252-8462', 'Z756724350', 'N-[[4-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide', 'N-{[4-(trifluoromethoxy)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide', '1477950-64-3', 'N-{[4-(trifluoromethoxy)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide', None]	286.06776	1.06147	negative	enamdisc	pluskal_enamine_5009_D12_id
GNIAVQUEEOOTBT-UHFFFAOYSA-N	GNIAVQUEEOOTBT	CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cnccc2)n1	CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cnccc2)n1	Z367281668	['Z367281668', 'N-methyl-1-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]acetyl}piperidine-2-carboxamide', 'Z367281668', 'N-methyl-1-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]acetyl}piperidine-2-carboxamide', None]	344.130697	1.4399699999999995	positive	enamdisc	pluskal_enamine_5009_D12_id
HEIHNIXWAAYQSF-UHFFFAOYSA-N	HEIHNIXWAAYQSF	COCc1c(C(=O)NC2(C)CCOCC2)oc2ccccc12	COCc1c(C(=O)NC2(C)CCOCC2)oc2ccccc12	3-(methoxymethyl)-N-(4-methyloxan-4-yl)-1-benzofuran-2-carboxamide	['3-(methoxymethyl)-N-(4-methyloxan-4-yl)-1-benzofuran-2-carboxamide']	303.147058	2.3402600000000007	positive	enamdisc	pluskal_enamine_5009_D12_id
SNZZVNUXVLUKFK-UHFFFAOYSA-N	SNZZVNUXVLUKFK	Cc1cc(C)cc(C(C)NC(=O)N2CCN(c3c4cnn(C)c4ncn3)CC2)c1	Cc1cc(C)cc(C(C)NC(=O)N2CCN(c3c4cnn(C)c4ncn3)CC2)c1	Z1150832775	['Z1150832775', 'N-[1-(3,5-dimethylphenyl)ethyl]-4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carboxamide', 'Z1150832775', 'N-[1-(3,5-dimethylphenyl)ethyl]-4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carboxamide', None]	393.227708	1.599779999999999	both	enamdisc	pluskal_enamine_5009_D12_id
CSZIOGVQOUNFEA-UHFFFAOYSA-N	CSZIOGVQOUNFEA	CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21	CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21	Z29210471	['Z29210471', '2-[4-(4-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyl]-3,4-dihydroquinazolin-4-one', 'Z29210471', '2-[4-(4-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyl]-3,4-dihydroquinazolin-4-one', None]	361.179027	3.699040000000002	both	enamdisc	pluskal_enamine_5009_D12_id
VXXREVAJKBQLCN-HIDCPEKUSA-N	VXXREVAJKBQLCN	COCc1ccc(C(=O)NC2CC(Cn3ccnc3)CC2O)o1	COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1	Z3687056889	['Z3687056889', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-5-(methoxymethyl)furan-2-carboxamide', 'Z3687056889', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-5-(methoxymethyl)furan-2-carboxamide', None]	319.153206	1.0825799999999997	both	enamdisc	pluskal_enamine_5009_D12_id
REOSOEVFQSOGPH-BNYKQURLSA-N	REOSOEVFQSOGPH	O=C(NC1C2CN(C(=O)c3coc(=O)[nH]3)CC21)C1CC2CCC1O2	O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2	Z4521693016	['Z4521693016', 'N-[(1R,5S,6R)-3-(2-oxo-2,3-dihydro-1,3-oxazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide', 'Z4521693016', 'N-[(1R,5S,6R)-3-(2-oxo-2,3-dihydro-1,3-oxazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide', None]	333.132471	0.56718	both	enamdisc	pluskal_enamine_5009_D12_id
FNRUQVMAZBFFSP-UHFFFAOYSA-N	FNRUQVMAZBFFSP	CN(C)c1c2ncn(CC3CCCOC3)c2ncn1	CN(C)c1c2ncn(CC3CCCOC3)c2ncn1	Z1460263110	['Z1460263110', 'N,N-dimethyl-9-[(oxan-3-yl)methyl]-9H-purin-6-amine', 'Z1460263110', 'N,N-dimethyl-9-[(oxan-3-yl)methyl]-9H-purin-6-amine', None]	261.15896	0.5098699999999996	positive	enamdisc	pluskal_enamine_5009_D12_id
XQSKISYYKMPHIL-UHFFFAOYSA-N	XQSKISYYKMPHIL	Cc1csc2ncnc(N3Cc4c(C3)n(C)nc4N)c12	Cc1csc2ncnc(N3Cc4c(C3)n(C)nc4N)c12	Z2613562622	['Z2613562622', '1-methyl-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-amine', 'Z2613562622', '1-methyl-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-amine', None]	286.100065	0.4818500000000002	positive	enamdisc	pluskal_enamine_5009_D13_id
BALWRQUSTNUVNX-UHFFFAOYSA-N	BALWRQUSTNUVNX	O=C(O)CCC1CCCN(S(=O)(=O)CCC2CCC2)C1	O=C(O)CCC1CCCN(S(=O)(=O)CCC2CCC2)C1	AKOS033911518	['AKOS033911518', 'Z2048246051', '3-[1-(2-Cyclobutylethylsulfonyl)piperidin-3-yl]propanoic acid', '3-[1-(2-cyclobutylethanesulfonyl)piperidin-3-yl]propanoic acid', 'AKOS033911518', '3-[1-(2-cyclobutylethanesulfonyl)piperidin-3-yl]propanoic acid', None]	303.150429	2.0832	both	enamdisc	pluskal_enamine_5009_D13_id
XHBLGTQPNAFRKS-UHFFFAOYSA-N	XHBLGTQPNAFRKS	COc1ccc(CC(=O)N2CC(c3nc4ccccc4nc3)C2)cc1	COc1ccc(CC(=O)N2CC(c3nc4ccccc4nc3)C2)cc1	AKOS034046267	['AKOS034046267', 'Z2832180338', '2-(4-Methoxyphenyl)-1-(3-quinoxalin-2-ylazetidin-1-yl)ethanone', '2-(4-methoxyphenyl)-1-[3-(quinoxalin-2-yl)azetidin-1-yl]ethan-1-one', 'AKOS034046267', '2-(4-methoxyphenyl)-1-[3-(quinoxalin-2-yl)azetidin-1-yl]ethan-1-one', None]	333.147727	1.80665	positive	enamdisc	pluskal_enamine_5009_D13_id
IULMOKQZFPZCPJ-UHFFFAOYSA-N	IULMOKQZFPZCPJ	COc1cc(OC)cc(NC(=O)c2cc(N3CCOCC3)ncn2)c1	COc1cc(OC)cc(NC(=O)c2cc(N3CCOCC3)ncn2)c1	F6495-2614	['F6495-2614', 'Z2763044552', 'N-(3,5-dimethoxyphenyl)-6-morpholinopyrimidine-4-carboxamide', 'N-(3,5-dimethoxyphenyl)-6-(morpholin-4-yl)pyrimidine-4-carboxamide', 'F6495-2614', 'N-(3,5-dimethoxyphenyl)-6-(morpholin-4-yl)pyrimidine-4-carboxamide', None]	344.148455	-0.1580499999999989	positive	enamdisc	pluskal_enamine_5009_D13_id
OYQBQWIMGQLZRB-UHFFFAOYSA-N	OYQBQWIMGQLZRB	CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1	CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1	Z1585077934	['Z1585077934', 'N-(3-ethyl-1-methylpyrazol-4-yl)-1-propan-2-ylpyrazole-3-carboxamide', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-(propan-2-yl)-1H-pyrazole-3-carboxamide', 'Z1585077934', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-(propan-2-yl)-1H-pyrazole-3-carboxamide', None]	261.15896	1.5221699999999998	positive	enamdisc	pluskal_enamine_5009_D13_id
HZGUQPUJJKXLOO-UHFFFAOYSA-N	HZGUQPUJJKXLOO	COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2	COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2	Z4132191929	['Z4132191929', 'methyl 8-(3-hydroxypiperidine-1-carbonyl)-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate', 'Z4132191929', 'methyl 8-(3-hydroxypiperidine-1-carbonyl)-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate', None]	319.153206	0.7074699999999998	positive	enamdisc	pluskal_enamine_5009_D13_id
IHXQSDQZADGLAR-NHCUHLMSSA-N	IHXQSDQZADGLAR	CN(C)CC1CC(O)CN1c1ncnc(N2CCC(=Cc3ccccc3)CC2)c1	CN(C)C[C@H]1C[C@@H](O)CN1c1ncnc(N2CCC(=Cc3ccccc3)CC2)c1	Z3686656476	['Z3686656476', '(3R,5R)-5-[(dimethylamino)methyl]-1-{6-[4-(phenylmethylidene)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol', 'Z3686656476', '(3R,5R)-5-[(dimethylamino)methyl]-1-{6-[4-(phenylmethylidene)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol', None]	393.252861	1.8456700000000004	positive	enamdisc	pluskal_enamine_5009_D13_id
HOTZRJUTKPEHDD-UHFFFAOYSA-N	HOTZRJUTKPEHDD	Cn1c(=O)ccc2c1cc(NC(=O)NC1(C)CCCc3ccccc31)cc2	Cn1c(=O)ccc2c1cc(NC(=O)NC1(C)CCCc3ccccc31)cc2	Z1903257002	['Z1903257002', '1-(1-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea', 'Z1903257002', '1-(1-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea', None]	361.179027	3.8931400000000034	both	enamdisc	pluskal_enamine_5009_D13_id
SGEYWBGWJSPVPU-UHFFFAOYSA-N	SGEYWBGWJSPVPU	CCNC(=O)N(C)C1CCCN(c2ccccc2)C1	CCNC(=O)N(C)C1CCCN(c2ccccc2)C1	AKOS033169574	['AKOS033169574' '3-ethyl-1-methyl-1-(1-phenylpiperidin-3-yl)urea']	261.184112	1.93609	positive	enamdisc	pluskal_enamine_5009_D14_id
VDBVXZSCPRRELV-UHFFFAOYSA-N	VDBVXZSCPRRELV	O=C(NC1CC(=O)N(C2CC2)C1)NC1CCN(c2cc(Cl)c(F)cc2)C1=O	O=C(NC1CC(=O)N(C2CC2)C1)NC1CCN(c2cc(Cl)c(F)cc2)C1=O	Z1607790753	['Z1607790753', '3-[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)urea', 'Z1607790753', '3-[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]-1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)urea', None]	394.120796	1.26629	negative	enamdisc	pluskal_enamine_5009_D14_id
ZAWWISLGSAIZLY-UHFFFAOYSA-N	ZAWWISLGSAIZLY	Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O	Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O	Z3686050840	['Z3686050840', '3-[3-cyclopropyl-1-(2-oxopyrrolidine-1-carbonyl)pyrrolidin-2-yl]-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one', 'Z3686050840', '3-[3-cyclopropyl-1-(2-oxopyrrolidine-1-carbonyl)pyrrolidin-2-yl]-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	319.16444	1.46898	positive	enamdisc	pluskal_enamine_5009_D14_id
WAVAOTQUNIRXTI-UHFFFAOYSA-N	WAVAOTQUNIRXTI	O=C(NOCc1cnccc1)c1cc(=O)[nH]c(C2CC2)n1	O=C(NOCc1cnccc1)c1cc(=O)[nH]c(C2CC2)n1	Z2497655759	['Z2497655759', '2-cyclopropyl-6-oxo-N-[(pyridin-3-yl)methoxy]-1,6-dihydropyrimidine-4-carboxamide', 'Z2497655759', '2-cyclopropyl-6-oxo-N-[(pyridin-3-yl)methoxy]-1,6-dihydropyrimidine-4-carboxamide', None]	286.10659	1.63966	both	enamdisc	pluskal_enamine_5009_D14_id
RLXIQNOCHICTDS-UHFFFAOYSA-N	RLXIQNOCHICTDS	CCCc1c(C)sc(C(=O)N2CCCC(c3nc(C)no3)C2)c1	CCCc1c(C)sc(C(=O)N2CCCC(c3nc(C)no3)C2)c1	Z806555868	['Z806555868', '[3-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(5-methyl-4-propylthiophen-2-yl)methanone', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(5-methyl-4-propylthiophene-2-carbonyl)piperidine', 'Z806555868', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(5-methyl-4-propylthiophene-2-carbonyl)piperidine', None]	333.151098	3.446690000000002	positive	enamdisc	pluskal_enamine_5009_D14_id
ZVOAGLBLUNLMSD-UHFFFAOYSA-N	ZVOAGLBLUNLMSD	Cc1ccccc1-c1noc(CN2CCOC3(CCc4ccccc43)C2)n1	Cc1ccccc1-c1noc(CN2CCOC3(CCc4ccccc43)C2)n1	Z1506280237	"['Z1506280237', ""4'-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydrospiro[indene-1,2'-morpholine]"", 'Z1506280237', ""4'-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydrospiro[indene-1,2'-morpholine]"", None]"	361.179027	3.1200600000000014	positive	enamdisc	pluskal_enamine_5009_D14_id
WBMOXZSEQVDUKH-UHFFFAOYSA-N	WBMOXZSEQVDUKH	NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1	NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1	Z1558702539	['Z1558702539', '{1-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]cyclopropyl}urea', 'Z1558702539', '{1-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]cyclopropyl}urea', None]	303.158292	0.7819800000000001	both	enamdisc	pluskal_enamine_5009_D14_id
UQUTYAIZZQHPCP-UHFFFAOYSA-N	UQUTYAIZZQHPCP	CC1CN(c2nnc(-c3ccccc3)n2CC2CCCO2)CCS1	CC1CN(c2nnc(-c3ccccc3)n2CC2CCCO2)CCS1	Z2025109846	['Z2025109846', '2-methyl-4-{4-[(oxolan-2-yl)methyl]-5-phenyl-4H-1,2,4-triazol-3-yl}thiomorpholine', 'Z2025109846', '2-methyl-4-{4-[(oxolan-2-yl)methyl]-5-phenyl-4H-1,2,4-triazol-3-yl}thiomorpholine', None]	344.167082	2.3051700000000004	positive	enamdisc	pluskal_enamine_5009_D14_id
XOZMJXBINWEKHY-BDAKNGLRSA-N	XOZMJXBINWEKHY	O=C(O)C1CCC(NS(=O)(=O)N2CCCC2)C1	O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1	Z2446076608	['Z2446076608', 'rac-(1R,3S)-3-[(pyrrolidine-1-sulfonyl)amino]cyclopentane-1-carboxylic acid', 'Z2446076608', 'rac-(1R,3S)-3-[(pyrrolidine-1-sulfonyl)amino]cyclopentane-1-carboxylic acid', None]	262.098728	0.1699000000000001	both	enamdisc	pluskal_enamine_5009_D15_id
JXYITQAHWWATNJ-UHFFFAOYSA-N	JXYITQAHWWATNJ	CCN1CC(C(=O)N2CCc3cnc(N)nc3C2)CCC1=O	CCN1CC(C(=O)N2CCc3cnc(N)nc3C2)CCC1=O	Z2691665936	['Z2691665936', '5-{2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1-ethylpiperidin-2-one', 'Z2691665936', '5-{2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1-ethylpiperidin-2-one', None]	303.169525	-0.2880299999999989	positive	enamdisc	pluskal_enamine_5009_D15_id
UACCVZVIVYDYQK-UHFFFAOYSA-N	UACCVZVIVYDYQK	O=C(Cc1cc2c(cc1)[nH]nc2)NCC(=O)N1CCCC1	O=C(Cc1cc2c(cc1)[nH]nc2)NCC(=O)N1CCCC1	Z1949085292	['Z1949085292', '2-(1H-indazol-5-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide', 'Z1949085292', '2-(1H-indazol-5-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide', None]	286.142976	0.3608699999999998	positive	enamdisc	pluskal_enamine_5009_D15_id
FSHFNYSGTHDUMP-DTWKUNHWSA-N	FSHFNYSGTHDUMP	Cc1noc(CN(C)C(=O)c2c3CC(C)OC(C)c3nn2C)n1	Cc1noc(CN(C)C(=O)c2c3C[C@H](C)O[C@H](C)c3nn2C)n1	rac-(5R,7S)-N,2,5,7-tetramethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide	['rac-(5R,7S)-N,2,5,7-tetramethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide']	319.16444	1.1323699999999997	missing	enamdisc	pluskal_enamine_5009_D15_id
FNBUFFPIZCXWSB-UHFFFAOYSA-N	FNBUFFPIZCXWSB	CCN1CCCC(NC(=O)Nc2ncc(C(=O)N(C)C)cc2)C1=O	CCN1CCCC(NC(=O)Nc2ncc(C(=O)N(C)C)cc2)C1=O	6-{[(1-ethyl-2-oxopiperidin-3-yl)carbamoyl]amino}-N,N-dimethylpyridine-3-carboxamide	['6-{[(1-ethyl-2-oxopiperidin-3-yl)carbamoyl]amino}-N,N-dimethylpyridine-3-carboxamide']	333.18009	0.4804800000000007	positive	enamdisc	pluskal_enamine_5009_D15_id
GFQBDKBUQALRSX-UHFFFAOYSA-N	GFQBDKBUQALRSX	CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1	CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1	Z2967715386	['Z2967715386', 'N-[1-(4-ethylphenyl)-2-methylpropyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide', 'Z2967715386', 'N-[1-(4-ethylphenyl)-2-methylpropyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide', None]	344.184841	1.4400799999999994	both	enamdisc	pluskal_enamine_5009_D15_id
NQMWDUABBCZAFU-UHFFFAOYSA-N	NQMWDUABBCZAFU	COc1c(N2CCC(NC(=O)N3CCC(CC(N)=O)CC3)C2)cc(Cl)cc1	COc1c(N2CCC(NC(=O)N3CCC(CC(N)=O)CC3)C2)cc(Cl)cc1	4-(carbamoylmethyl)-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]piperidine-1-carboxamide	['4-(carbamoylmethyl)-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]piperidine-1-carboxamide']	394.177168	1.3812800000000005	both	enamdisc	pluskal_enamine_5009_D15_id
HGBUHHOLSSRTON-UHFFFAOYSA-N	HGBUHHOLSSRTON	CCOc1ccccc1C(=O)N(C)Cc1nc(C(C)OCC(C)C)no1	CCOc1ccccc1C(=O)N(C)Cc1nc(C(C)OCC(C)C)no1	Z1303292750	['Z1303292750', '2-ethoxy-N-methyl-N-({3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl}methyl)benzamide', 'Z1303292750', '2-ethoxy-N-methyl-N-({3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl}methyl)benzamide', None]	361.200156	2.847560000000001	positive	enamdisc	pluskal_enamine_5009_D15_id
FSUUIQDSZTZKTG-NEPJUHHUSA-N	FSUUIQDSZTZKTG	Cc1cc(C)c(C(=O)NCC2CCC(c3n[nH]c(C)n3)O2)[nH]1	Cc1cc(C)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)[nH]1	Z2396379440	['Z2396379440', '3,5-dimethyl-N-{[(2R,5S)-5-(3-methyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-1H-pyrrole-2-carboxamide', 'Z2396379440', '3,5-dimethyl-N-{[(2R,5S)-5-(3-methyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}-1H-pyrrole-2-carboxamide', None]	303.169525	1.4346099999999995	both	enamdisc	pluskal_enamine_5009_D16_id
JNIBEWPRWVXPGM-UHFFFAOYSA-N	JNIBEWPRWVXPGM	Cc1noc(C(C)Nc2cc3c(cc2)NC(=O)CCC3)n1	Cc1noc(C(C)Nc2cc3c(cc2)NC(=O)CCC3)n1	Z1103338848	['Z1103338848', '7-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', 'Z1103338848', '7-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one', None]	286.142976	1.90057	positive	enamdisc	pluskal_enamine_5009_D16_id
HMZNEUJCWLHSLV-UHFFFAOYSA-N	HMZNEUJCWLHSLV	COCCC(=O)Nc1cc2c(cc1)[nH]nc2C(N)=O	COCCC(=O)Nc1cc2c(cc1)[nH]nc2C(N)=O	Z1533647380	['Z1533647380', '5-(3-methoxypropanamido)-1H-indazole-3-carboxamide', 'Z1533647380', '5-(3-methoxypropanamido)-1H-indazole-3-carboxamide', None]	262.10659	-0.2269399999999998	both	enamdisc	pluskal_enamine_5009_D16_id
GDNIJEWHHYHWIX-UHFFFAOYSA-N	GDNIJEWHHYHWIX	O=C(c1ccccc1OCC1CC1)N1CCN(C2CCOCC2)CC1	O=C(c1ccccc1OCC1CC1)N1CCN(C2CCOCC2)CC1	AKOS033259451	['AKOS033259451', 'Z1324799763', '1-[2-(cyclopropylmethoxy)benzoyl]-4-(oxan-4-yl)piperazine', 'AKOS033259451', '1-[2-(cyclopropylmethoxy)benzoyl]-4-(oxan-4-yl)piperazine', None]	344.209993	1.89508	positive	enamdisc	pluskal_enamine_5009_D16_id
SPPFQIQTLPKYCC-UHFFFAOYSA-N	SPPFQIQTLPKYCC	Cn1nc2CCCc2c1NC(=O)c1cc(Br)cnc1	Cn1nc2CCCc2c1NC(=O)c1cc(Br)cnc1	Z826628392	['Z826628392', '5-bromo-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}pyridine-3-carboxamide', 'Z826628392', '5-bromo-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}pyridine-3-carboxamide', None]	320.027273	1.77386	both	enamdisc	pluskal_enamine_5009_D16_id
VMQIFCCGTOWDOE-UHFFFAOYSA-N	VMQIFCCGTOWDOE	CCOc1ccccc1CNC(=O)NC1CCC(C(=O)NC)CC1	CCOc1ccccc1CNC(=O)NC1CCC(C(=O)NC)CC1	Z1015372036	['Z1015372036', '4-({[(2-ethoxyphenyl)methyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide', 'Z1015372036', '4-({[(2-ethoxyphenyl)methyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide', None]	333.205242	1.6721799999999998	both	enamdisc	pluskal_enamine_5009_D16_id
WFANWTMBQOSYHQ-BXUZGUMPSA-N	WFANWTMBQOSYHQ	NC(=O)CC1CN(C(=O)NCC2(c3cc(Br)ccc3)CC2)CC1O	NC(=O)C[C@@H]1CN(C(=O)NCC2(c3cc(Br)ccc3)CC2)C[C@H]1O	Z3686860542	['Z3686860542', 'rac-(3R,4S)-N-{[1-(3-bromophenyl)cyclopropyl]methyl}-3-(carbamoylmethyl)-4-hydroxypyrrolidine-1-carboxamide', 'Z3686860542', 'rac-(3R,4S)-N-{[1-(3-bromophenyl)cyclopropyl]methyl}-3-(carbamoylmethyl)-4-hydroxypyrrolidine-1-carboxamide', None]	395.084454	1.30369	both	enamdisc	pluskal_enamine_5009_D16_id
ZMHUCNRFRDGOEA-UHFFFAOYSA-N	ZMHUCNRFRDGOEA	CC(C(=O)N(C)Cc1cc(F)ccc1)N1CCC(N2CCCC2=O)CC1	CC(C(=O)N(C)Cc1cc(F)ccc1)N1CCC(N2CCCC2=O)CC1	Z1130250509	['Z1130250509', 'N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide', 'Z1130250509', 'N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide', None]	361.216555	2.2046900000000003	positive	enamdisc	pluskal_enamine_5009_D16_id
NLNXYPCNMSUEBB-UHFFFAOYSA-N	NLNXYPCNMSUEBB	Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1	Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1	1-methyl-3-(oxan-4-yl)-N-(pyridin-4-yl)-1H-pyrazole-4-carboxamide	['1-methyl-3-(oxan-4-yl)-N-(pyridin-4-yl)-1H-pyrazole-4-carboxamide']	286.142976	1.4713699999999998	both	enamdisc	pluskal_enamine_5009_D17_id
LDULHCNZUJHHHY-UHFFFAOYSA-N	LDULHCNZUJHHHY	CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1	CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1	Z2658848002	"['Z2658848002', ""N2-(2-{1'-methyl-[1,4'-bipiperidin]-4-yl}ethyl)-1H-pyrrole-2,5-dicarboxamide"", 'Z2658848002', ""N2-(2-{1'-methyl-[1,4'-bipiperidin]-4-yl}ethyl)-1H-pyrrole-2,5-dicarboxamide"", None]"	361.247775	0.9302800000000016	both	enamdisc	pluskal_enamine_5009_D17_id
WBJDTYAWARYWJD-NWDGAFQWSA-N	WBJDTYAWARYWJD	CCn1nc2c(c1C(=O)NCC=CC1CC1)CC(C)OC2C	CCn1nc2c(c1C(=O)NCC=CC1CC1)C[C@H](C)O[C@@H]2C	rac-(5R,7S)-N-(3-cyclopropylprop-2-en-1-yl)-2-ethyl-5,7-dimethyl-2H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide	['rac-(5R,7S)-N-(3-cyclopropylprop-2-en-1-yl)-2-ethyl-5,7-dimethyl-2H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide']	303.194677	2.4570700000000008	positive	enamdisc	pluskal_enamine_5009_D17_id
DPGFIKONNXCYPM-UHFFFAOYSA-N	DPGFIKONNXCYPM	Oc1ccc(Sc2nn3c(-c4ccccc4)nnc3cc2)cc1	Oc1ccc(Sc2nn3c(-c4ccccc4)nnc3cc2)cc1	Z1102997431	['Z1102997431', '4-({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)phenol', 'Z1102997431', '4-({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)phenol', None]	320.073182	2.37544	both	enamdisc	pluskal_enamine_5009_D17_id
QZEIMPZBWKITFM-UHFFFAOYSA-N	QZEIMPZBWKITFM	CC1CCCCC1CCNC(=O)NC1CCCC(S(C)(=O)=O)C1	CC1CCCCC1CCNC(=O)NC1CCCC(S(C)(=O)=O)C1	Z1252932900	['Z1252932900', '1-(3-methanesulfonylcyclohexyl)-3-[2-(2-methylcyclohexyl)ethyl]urea', 'Z1252932900', '1-(3-methanesulfonylcyclohexyl)-3-[2-(2-methylcyclohexyl)ethyl]urea', None]	344.213364	2.857800000000001	both	enamdisc	pluskal_enamine_5009_D17_id
JTJTWCZVXMMUBF-UHFFFAOYSA-N	JTJTWCZVXMMUBF	CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O	CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O	Z2389841226	['Z2389841226', '2-(1,3-dimethyl-1H-pyrazol-5-yl)-N-[1-(1-ethyl-2-oxopiperidin-3-yl)azetidin-3-yl]acetamide', 'Z2389841226', '2-(1,3-dimethyl-1H-pyrazol-5-yl)-N-[1-(1-ethyl-2-oxopiperidin-3-yl)azetidin-3-yl]acetamide', None]	333.216475	-0.0270999999999987	positive	enamdisc	pluskal_enamine_5009_D17_id
ANAYRIZGINRFFV-UHFFFAOYSA-N	ANAYRIZGINRFFV	O=C(C1CC1c1c(Cl)cc(Cl)cc1)N1CCCC(N2CCNCC2=O)C1	O=C(C1CC1c1c(Cl)cc(Cl)cc1)N1CCCC(N2CCNCC2=O)C1	Z2440863573	['Z2440863573', '1-{1-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]piperidin-3-yl}piperazin-2-one', 'Z2440863573', '1-{1-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]piperidin-3-yl}piperazin-2-one', None]	395.116732	2.46499	positive	enamdisc	pluskal_enamine_5009_D17_id
IZPNCVFYJHTEIF-VIFPVBQESA-N	IZPNCVFYJHTEIF	O=C(NCc1nc(-c2ccco2)n[nH]1)C1CCCO1	O=C(NCc1nc(-c2ccco2)n[nH]1)[C@@H]1CCCO1	Z1546882220	['Z1546882220', '(2S)-N-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}oxolane-2-carboxamide', 'Z1546882220', '(2S)-N-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}oxolane-2-carboxamide', None]	262.10659	0.4251699999999996	both	enamdisc	pluskal_enamine_5009_D17_id
FXHYQXPIKFOVPO-UHFFFAOYSA-N	FXHYQXPIKFOVPO	CCC(C)(NC(=O)c1cc(=O)n(C)cc1Br)c1ccccc1	CCC(C)(NC(=O)c1cc(=O)n(C)cc1Br)c1ccccc1	Z2953264232	['Z2953264232', '5-bromo-1-methyl-2-oxo-N-(2-phenylbutan-2-yl)-1,2-dihydropyridine-4-carboxamide', 'Z2953264232', '5-bromo-1-methyl-2-oxo-N-(2-phenylbutan-2-yl)-1,2-dihydropyridine-4-carboxamide', None]	362.06299	3.993470000000003	positive	enamdisc	pluskal_enamine_5009_D18_id
AAZTWZCBPDEUNH-UHFFFAOYSA-N	AAZTWZCBPDEUNH	CC(C)Oc1ccc(C(C)NC(=O)N2CCN(C(C)C)CC2)cc1	CC(C)Oc1ccc(C(C)NC(=O)N2CCN(C(C)C)CC2)cc1	AKOS034415977	['AKOS034415977', 'Z509787576', '4-(propan-2-yl)-N-{1-[4-(propan-2-yloxy)phenyl]ethyl}piperazine-1-carboxamide', 'AKOS034415977', '4-(propan-2-yl)-N-{1-[4-(propan-2-yloxy)phenyl]ethyl}piperazine-1-carboxamide', None]	333.241627	2.753280000000001	positive	enamdisc	pluskal_enamine_5009_D18_id
MXZJGBPOBSIFJD-UHFFFAOYSA-N	MXZJGBPOBSIFJD	CCC(CC)n1nc(C(=O)N(C)Cc2ccc(C)o2)cc1C	CCC(CC)n1nc(C(=O)N(C)Cc2ccc(C)o2)cc1C	Z1602221099	['Z1602221099', 'N,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-(pentan-3-yl)-1H-pyrazole-3-carboxamide', 'Z1602221099', 'N,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-(pentan-3-yl)-1H-pyrazole-3-carboxamide', None]	303.194677	3.5074000000000023	positive	enamdisc	pluskal_enamine_5009_D18_id
WBYBRVIJIMKXND-UHFFFAOYSA-N	WBYBRVIJIMKXND	COc1cccc2c1CCC2(N)C(=O)Nc1nn(C)cc1	COc1cccc2c1CCC2(N)C(=O)Nc1nn(C)cc1	Z3019266930	['Z3019266930', '1-amino-4-methoxy-N-(1-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1H-indene-1-carboxamide', 'Z3019266930', '1-amino-4-methoxy-N-(1-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1H-indene-1-carboxamide', None]	286.142976	0.2151599999999998	positive	enamdisc	pluskal_enamine_5009_D18_id
CDWXGJNNZJGLPE-UHFFFAOYSA-N	CDWXGJNNZJGLPE	O=C(NCc1ccccc1)c1cc2c(cc1)nccc2	O=C(NCc1ccccc1)c1cc2c(cc1)nccc2	N-benzylquinoline-6-carboxamide	"['N-benzylquinoline-6-carboxamide' 'Cyto6E6' 'Oprea1_158485'
 'SCHEMBL3213042' 'N-benzyl-6-quinoline carboxamide'
 'CDWXGJNNZJGLPE-UHFFFAOYSA-N' 'HMS1666G11' 'NS00017456' 'Z915478078'
 '6843-60-3']"	262.110613	2.6269600000000013	both	enamdisc	pluskal_enamine_5009_D18_id
UUVDJUSCRSGIMJ-UHFFFAOYSA-N	UUVDJUSCRSGIMJ	O=C(c1nccc(-c2cnc3[nH]ccc3c2)c1)N1CC2(CCC2)C1c1cnccc1	O=C(c1nccc(-c2cnc3[nH]ccc3c2)c1)N1CC2(CCC2)C1c1cnccc1	Z2882074695	['Z2882074695', '1-(pyridin-3-yl)-2-(4-{1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-2-carbonyl)-2-azaspiro[3.3]heptane', 'Z2882074695', '1-(pyridin-3-yl)-2-(4-{1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-2-carbonyl)-2-azaspiro[3.3]heptane', None]	395.17461	3.4694400000000023	positive	enamdisc	pluskal_enamine_5009_D18_id
WLVBPJCPTHEBLG-UHFFFAOYSA-N	WLVBPJCPTHEBLG	Cn1cc(S(=O)(=O)N2CCCc3ccccc32)cc1C(=O)O	Cn1cc(S(=O)(=O)N2CCCc3ccccc32)cc1C(=O)O	1-methyl-4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1H-pyrrole-2-carboxylic acid	['1-methyl-4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1H-pyrrole-2-carboxylic acid']	320.083078	1.2667599999999997	negative	enamdisc	pluskal_enamine_5009_D18_id
CFRHNJYYRDJWPZ-UHFFFAOYSA-N	CFRHNJYYRDJWPZ	CCCCC1CCC(CNC(=O)NCC2CCS(=O)(=O)C2)CC1	CCCCC1CCC(CNC(=O)NCC2CCS(=O)(=O)C2)CC1	Z813962948	['Z813962948', '1-[(4-butylcyclohexyl)methyl]-3-[(1,1-dioxo-1lambda6-thiolan-3-yl)methyl]urea', 'Z813962948', '1-[(4-butylcyclohexyl)methyl]-3-[(1,1-dioxo-1lambda6-thiolan-3-yl)methyl]urea', None]	344.213364	2.7169000000000008	both	enamdisc	pluskal_enamine_5009_D18_id
OMNJYPODIQBOPY-UHFFFAOYSA-N	OMNJYPODIQBOPY	c1c(CN2CCC(NC3CCOCC3)CC2)nnn1C1CCCC1	c1c(CN2CCC(NC3CCOCC3)CC2)nnn1C1CCCC1	Z2527364088	['Z2527364088', '1-[(1-cyclopentyl-1H-1,2,3-triazol-4-yl)methyl]-N-(oxan-4-yl)piperidin-4-amine', 'Z2527364088', '1-[(1-cyclopentyl-1H-1,2,3-triazol-4-yl)methyl]-N-(oxan-4-yl)piperidin-4-amine', None]	333.252861	2.071489999999999	positive	enamdisc	pluskal_enamine_5009_D19_id
PIWRPJCURLUMPC-UHFFFAOYSA-N	PIWRPJCURLUMPC	O=C(NC1CCN(CC(F)F)CC1)c1cnc(Oc2ccccc2)cn1	O=C(NC1CCN(CC(F)F)CC1)c1cnc(Oc2ccccc2)cn1	N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-phenoxypyrazine-2-carboxamide	['N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-phenoxypyrazine-2-carboxamide']	362.155432	1.7486699999999995	positive	enamdisc	pluskal_enamine_5009_D19_id
LBGFTILRHZDVKK-UHFFFAOYSA-N	LBGFTILRHZDVKK	CC1(C)CC(NC(=O)Cn2ccc3ccccc32)CCO1	CC1(C)CC(NC(=O)Cn2ccc3ccccc32)CCO1	N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(1H-indol-1-yl)acetamide	['N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(1H-indol-1-yl)acetamide', 'N-(2,2-dimethyloxan-4-yl)-2-indol-1-ylacetamide', 'AKOS022101700', 'Z1510948794', 'N-(2,2-dimethyloxan-4-yl)-2-(1H-indol-1-yl)acetamide', 'N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(1H-indol-1-yl)acetamide', 'N-(2,2-dimethyloxan-4-yl)-2-(1H-indol-1-yl)acetamide', None]	286.168128	2.28668	positive	enamdisc	pluskal_enamine_5009_D19_id
VWXTTXKAWXADJM-UHFFFAOYSA-N	VWXTTXKAWXADJM	O=C(O)CC1CCCN(c2nn3nnnc3cc2)C1	O=C(O)CC1CCCN(c2nn3nnnc3cc2)C1	AKOS018683783	['AKOS018683783', '2-(1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidin-3-yl)acetic acid', 'AKOS018683783', '2-(1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidin-3-yl)acetic acid', None]	262.117824	-0.3844199999999997	both	enamdisc	pluskal_enamine_5009_D19_id
BUUWUNRCLGJYNE-UHFFFAOYSA-N	BUUWUNRCLGJYNE	O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1	O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1	Z2922468082	['Z2922468082', '2-[1-(7-chloroquinolin-4-yl)-N-cyclopropylformamido]acetic acid', 'Z2922468082', '2-[1-(7-chloroquinolin-4-yl)-N-cyclopropylformamido]acetic acid', None]	304.06147	2.09427	both	enamdisc	pluskal_enamine_5009_D19_id
XBYKEXAHVUKSQT-DOTOQJQBSA-N	XBYKEXAHVUKSQT	Cn1nc(C2CC2)cc1CNC(=O)C1CCCCC1N1CCCC1=O	Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O	rac-(1R,2S)-N-[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide	['rac-(1R,2S)-N-[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide']	344.221226	1.98548	both	enamdisc	pluskal_enamine_5009_D19_id
NSBBXGMDGCHGOM-UHFFFAOYSA-N	NSBBXGMDGCHGOM	CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1	CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1	Z425233874	['Z425233874', '3-[(1H-imidazol-1-yl)methyl]-N-{4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl}benzamide', 'Z425233874', '3-[(1H-imidazol-1-yl)methyl]-N-{4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl}benzamide', None]	395.177981	3.3273600000000023	both	enamdisc	pluskal_enamine_5009_D19_id
NSDRHQZHBCRYNH-UHFFFAOYSA-N	NSDRHQZHBCRYNH	COc1cc(=O)[nH]cc1C(=O)N1CCOC(c2cscc2)C1	COc1cc(=O)[nH]cc1C(=O)N1CCOC(c2cscc2)C1	Z2957222290	['Z2957222290', '4-methoxy-5-[2-(thiophen-3-yl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one', 'Z2957222290', '4-methoxy-5-[2-(thiophen-3-yl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one', None]	320.083078	1.98676	both	enamdisc	pluskal_enamine_5009_D19_id
RORIMWBVOWFHHP-UHFFFAOYSA-N	RORIMWBVOWFHHP	Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1	Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1	AKOS033142029	['AKOS033142029', 'Z1180337296', '3-(1,3-di-tert-butyl-1H-pyrazol-5-yl)-1-[(2-methylpyrimidin-4-yl)methyl]urea', 'AKOS033142029', '3-(1,3-di-tert-butyl-1H-pyrazol-5-yl)-1-[(2-methylpyrimidin-4-yl)methyl]urea', None]	344.23246	2.8109800000000007	both	enamdisc	pluskal_enamine_5009_D20_id
YWTDPFWEONPTFJ-UHFFFAOYSA-N	YWTDPFWEONPTFJ	CC1CN(C(=O)c2ccccc2OC(F)F)c2c(nccc2)O1	CC1CN(C(=O)c2ccccc2OC(F)F)c2c(nccc2)O1	Z1505283117	['Z1505283117', '1-[2-(difluoromethoxy)benzoyl]-3-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine', 'Z1505283117', '1-[2-(difluoromethoxy)benzoyl]-3-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine', None]	320.097249	1.75056	positive	enamdisc	pluskal_enamine_5009_D20_id
CMKKIDQKVRZOTM-UHFFFAOYSA-N	CMKKIDQKVRZOTM	Cn1c(C(=O)NC2CCOC(C)(C)C2)cc2ccccc21	Cn1c(C(=O)NC2CCOC(C)(C)C2)cc2ccccc21	N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-methyl-1H-indole-2-carboxamide	['N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-methyl-1H-indole-2-carboxamide', '1282111-40-3', 'EiM08-21871', 'AKOS005753283', 'Z1511062814', 'N-(2,2-dimethyloxan-4-yl)-1-methyl-1H-indole-2-carboxamide', 'N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-methyl-1H-indole-2-carboxamide', 'N-(2,2-dimethyloxan-4-yl)-1-methyl-1H-indole-2-carboxamide', None]	286.168128	2.3825700000000003	positive	enamdisc	pluskal_enamine_5009_D20_id
COSOJVAKHQZDSP-UHFFFAOYSA-N	COSOJVAKHQZDSP	O=C(NCc1cc2c(cc1)OCCO2)NC1CCN(C(=O)c2ccccc2)CC1	O=C(NCc1cc2c(cc1)OCCO2)NC1CCN(C(=O)c2ccccc2)CC1	Z211804788	['Z211804788', '1-(1-benzoylpiperidin-4-yl)-3-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea', 'Z211804788', '1-(1-benzoylpiperidin-4-yl)-3-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea', None]	395.184506	1.52756	both	enamdisc	pluskal_enamine_5009_D20_id
YQBNWSFGUPSLGJ-UHFFFAOYSA-N	YQBNWSFGUPSLGJ	CN(CCC(=O)O)S(=O)(=O)c1c(Cl)cc2[nH]c(=O)oc2c1	CN(CCC(=O)O)S(=O)(=O)c1c(Cl)cc2[nH]c(=O)oc2c1	3-(N-methyl-5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamido)propanoic acid	['3-(N-methyl-5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamido)propanoic acid']	334.002635	1.23316	negative	enamdisc	pluskal_enamine_5009_D20_id
PVIDGAOEZBXYEF-UHFFFAOYSA-N	PVIDGAOEZBXYEF	CC1CC(n2nnc3c2CN(C(=O)C(C)C)CC3)C1	CC1CC(n2nnc3c2CN(C(=O)C(C)C)CC3)C1	Z2763288400	['Z2763288400', '2-methyl-1-[3-(3-methylcyclobutyl)-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridin-5-yl]propan-1-one', 'Z2763288400', '2-methyl-1-[3-(3-methylcyclobutyl)-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridin-5-yl]propan-1-one', None]	262.179361	1.68038	positive	enamdisc	pluskal_enamine_5009_D20_id
AAIHLBNRYGCFEP-UHFFFAOYSA-N	AAIHLBNRYGCFEP	O=C1CCc2c(ccc(S(=O)(=O)Nc3nnccc3)c2)N1	O=C1CCc2c(ccc(S(=O)(=O)Nc3nnccc3)c2)N1	Z1816329519	['Z1816329519', '2-oxo-N-(pyridazin-3-yl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide', 'Z1816329519', '2-oxo-N-(pyridazin-3-yl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide', None]	304.063011	0.2381599999999996	both	enamdisc	pluskal_enamine_5009_D20_id
HDDUSNXRZDCNJS-UHFFFAOYSA-N	HDDUSNXRZDCNJS	Cn1c(=O)ccc2c1cc(NC(=O)NCCN1CCc3ccccc31)cc2	Cn1c(=O)ccc2c1cc(NC(=O)NCCN1CCc3ccccc31)cc2	Z4705015384	['Z4705015384', '3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(1-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea', 'Z4705015384', '3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(1-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea', None]	362.174276	2.37824	both	enamdisc	pluskal_enamine_5009_D20_id
DELFKHGOQRGQLV-UHFFFAOYSA-N	DELFKHGOQRGQLV	CCCC(C)NC(=O)C1CCCN(c2nc3cc(F)c(F)cc3nc2)C1	CCCC(C)NC(=O)C1CCCN(c2nc3cc(F)c(F)cc3nc2)C1	AKOS033181779	['AKOS033181779', 'Z1232652429', '1-(6,7-difluoroquinoxalin-2-yl)-N-(pentan-2-yl)piperidine-3-carboxamide', 'AKOS033181779', '1-(6,7-difluoroquinoxalin-2-yl)-N-(pentan-2-yl)piperidine-3-carboxamide', None]	362.191818	2.6201700000000008	both	enamdisc	pluskal_enamine_5009_D21_id
DAVBZNQAXYQNLP-SNVBAGLBSA-N	DAVBZNQAXYQNLP	O=C1CCCC(C(=O)Nc2cc(C(F)(F)F)c(F)cc2)N1	O=C1CCC[C@H](C(=O)Nc2cc(C(F)(F)F)c(F)cc2)N1	Z1996446321	['Z1996446321', '(2R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxopiperidine-2-carboxamide', 'Z1996446321', '(2R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxopiperidine-2-carboxamide', None]	304.083491	2.0163800000000003	both	enamdisc	pluskal_enamine_5009_D21_id
DZNPZECHNXCMSR-UHFFFAOYSA-N	DZNPZECHNXCMSR	Cc1nn(-c2ccccn2)c(C)c1CNCC1CCCO1	Cc1nn(-c2ccccn2)c(C)c1CNCC1CCCO1	Z2017484471	['Z2017484471', '{[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]methyl}[(oxolan-2-yl)methyl]amine', 'Z2017484471', '{[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]methyl}[(oxolan-2-yl)methyl]amine', None]	286.179361	1.7985999999999998	positive	enamdisc	pluskal_enamine_5009_D21_id
DQWMXAKLWGLSAN-UHFFFAOYSA-N	DQWMXAKLWGLSAN	CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1	CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1	AKOS033911428	['AKOS033911428', '4-{[3-(ethoxymethyl)piperidin-1-yl]sulfonyl}-1,2-thiazole-3-carboxylic acid', 'AKOS033911428', '4-{[3-(ethoxymethyl)piperidin-1-yl]sulfonyl}-1,2-thiazole-3-carboxylic acid', None]	334.065714	1.1157800000000002	both	enamdisc	pluskal_enamine_5009_D21_id
OOSGKBVIRWFLKF-ZWNOBZJWSA-N	OOSGKBVIRWFLKF	COC1CC(c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1	CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1	Z1754394518	['Z1754394518', '3,5-difluoro-4-[(2R,4R)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]benzonitrile', 'Z1754394518', '3,5-difluoro-4-[(2R,4R)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]benzonitrile', None]	320.108482	1.94956	positive	enamdisc	pluskal_enamine_5009_D21_id
PWDXIEIFLWFTOR-UHFFFAOYSA-N	PWDXIEIFLWFTOR	CCS(=O)(=O)Nc1c(C)cc(NC(=O)NC2C(C)C(OC)C23CCC3)cc1	CCS(=O)(=O)Nc1c(C)cc(NC(=O)NC2C(C)C(OC)C23CCC3)cc1	Z1620515552	['Z1620515552', '1-(4-ethanesulfonamido-3-methylphenyl)-3-{3-methoxy-2-methylspiro[3.3]heptan-1-yl}urea', 'Z1620515552', '1-(4-ethanesulfonamido-3-methylphenyl)-3-{3-methoxy-2-methylspiro[3.3]heptan-1-yl}urea', None]	395.187877	2.26579	both	enamdisc	pluskal_enamine_5009_D21_id
XDFIEDQSUJAUIE-UHFFFAOYSA-N	XDFIEDQSUJAUIE	O=C(Cn1ccc(C(F)(F)F)n1)N1CC(CO)C1	O=C(Cn1ccc(C(F)(F)F)n1)N1CC(CO)C1	AKOS015335408	['AKOS015335408', 'Z1269751398', '1-[3-(hydroxymethyl)azetidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone', '1-[3-(hydroxymethyl)azetidin-1-yl]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one', 'AKOS015335408', '1-[3-(hydroxymethyl)azetidin-1-yl]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one', None]	263.088161	0.29789	both	enamdisc	pluskal_enamine_5009_D21_id
ZJYNEKPFDWTVJL-UHFFFAOYSA-N	ZJYNEKPFDWTVJL	Cn1ncc(C(=O)O)c1C(=O)Nc1cc(Cl)c(OC(F)F)cc1	Cn1ncc(C(=O)O)c1C(=O)Nc1cc(Cl)c(OC(F)F)cc1	AKOS024347734	['AKOS024347734', 'Z2735258484', '5-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid', '5-{[3-chloro-4-(difluoromethoxy)phenyl]carbamoyl}-1-methyl-1H-pyrazole-4-carboxylic acid', 'AKOS024347734', '5-{[3-chloro-4-(difluoromethoxy)phenyl]carbamoyl}-1-methyl-1H-pyrazole-4-carboxylic acid', None]	345.03279	1.67296	negative	enamdisc	pluskal_enamine_5009_D21_id
URCMWUAAUFIUIS-UHFFFAOYSA-N	URCMWUAAUFIUIS	Cc1nc(C2CCCN(c3ncnc(C(C)C)c3)C2)n[nH]1	Cc1nc(C2CCCN(c3ncnc(C(C)C)c3)C2)n[nH]1	Z1419962363	['Z1419962363', '4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine', 'Z1419962363', '4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine', None]	286.190595	1.86578	both	enamdisc	pluskal_enamine_5009_D22_id
GBAMGMKTJJBYRA-UHFFFAOYSA-N	GBAMGMKTJJBYRA	CN(C)CCN1CC(C(=O)N2CCN(c3ccnc4ccccc34)CC2)CC1=O	CN(C)CCN1CC(C(=O)N2CCN(c3ccnc4ccccc34)CC2)CC1=O	AKOS033770820	['AKOS033770820', 'Z2143302943', '1-[2-(Dimethylamino)ethyl]-4-(4-quinolin-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one', '1-[2-(dimethylamino)ethyl]-4-[4-(quinolin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one', 'AKOS033770820', '1-[2-(dimethylamino)ethyl]-4-[4-(quinolin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one', None]	395.232125	0.4844700000000024	both	enamdisc	pluskal_enamine_5009_D22_id
PRTWULMNVPXANN-UHFFFAOYSA-N	PRTWULMNVPXANN	O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1	O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1	AKOS034024878	['AKOS034024878', 'N-(2-chlorophenyl)-3-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidine-1-carboxamide', 'AKOS034024878', 'N-(2-chlorophenyl)-3-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidine-1-carboxamide', None]	334.083268	3.1024600000000007	both	enamdisc	pluskal_enamine_5009_D22_id
UQSFGAQWMLNPSL-UHFFFAOYSA-N	UQSFGAQWMLNPSL	O=S(=O)(Nc1c2ncccc2ccc1)c1cc(Br)cnc1	O=S(=O)(Nc1c2ncccc2ccc1)c1cc(Br)cnc1	AKOS010961482	['AKOS010961482', '5-bromo-N-quinolin-8-ylpyridine-3-sulfonamide', 'Z850670244', '5-bromo-N-(quinolin-8-yl)pyridine-3-sulfonamide', 'AKOS010961482', '5-bromo-N-(quinolin-8-yl)pyridine-3-sulfonamide', None]	362.96771	2.27606	positive	enamdisc	pluskal_enamine_5009_D22_id
BKADRCIIUUKRMM-UHFFFAOYSA-N	BKADRCIIUUKRMM	O=C(NCc1nccs1)N1CCN(c2ncccn2)CC1	O=C(NCc1nccs1)N1CCN(c2ncccn2)CC1	Z752896320	['Z752896320', '4-(pyrimidin-2-yl)-N-[(1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide', 'Z752896320', '4-(pyrimidin-2-yl)-N-[(1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide', None]	304.11063	0.5295799999999999	positive	enamdisc	pluskal_enamine_5009_D22_id
OBZUKRPEAZHZCL-UHFFFAOYSA-N	OBZUKRPEAZHZCL	CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1	CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1	Z1817667606	['Z1817667606', '2-(2,6-difluorophenyl)-2-(N-methyl-1-methyl-1H-imidazole-4-sulfonamido)acetic acid', 'Z1817667606', '2-(2,6-difluorophenyl)-2-(N-methyl-1-methyl-1H-imidazole-4-sulfonamido)acetic acid', None]	345.059483	0.9819800000000004	both	enamdisc	pluskal_enamine_5009_D22_id
CAVUQGHSQNFBFY-UHFFFAOYSA-N	CAVUQGHSQNFBFY	CC(C)OC(C)(C)CS(=O)(=O)NCC(C)c1nccs1	CC(C)OC(C)(C)CS(=O)(=O)NCC(C)c1nccs1	AKOS034123718	['AKOS034123718', '2-methyl-2-(propan-2-yloxy)-N-[2-(1,3-thiazol-2-yl)propyl]propane-1-sulfonamide', 'AKOS034123718', '2-methyl-2-(propan-2-yloxy)-N-[2-(1,3-thiazol-2-yl)propyl]propane-1-sulfonamide', None]	320.122835	2.31489	positive	enamdisc	pluskal_enamine_5009_D22_id
KRUDTFLUXLQHEB-UHFFFAOYSA-N	KRUDTFLUXLQHEB	CCS(=O)(=O)NC(CC1CCCCC1)C(=O)O	CCS(=O)(=O)NC(CC1CCCCC1)C(=O)O	Z2437971888	['Z2437971888', '3-cyclohexyl-2-ethanesulfonamidopropanoic acid', 'Z2437971888', '3-cyclohexyl-2-ethanesulfonamidopropanoic acid', None]	263.119129	1.3492999999999995	negative	enamdisc	pluskal_enamine_5009_D22_id
JQIKLQRZHDISEN-UHFFFAOYSA-N	JQIKLQRZHDISEN	CC(C(=O)NC1CCN(CC(F)(F)F)CC1)n1cccn1	CC(C(=O)NC1CCN(CC(F)(F)F)CC1)n1cccn1	Z899968712	['Z899968712', '2-pyrazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanamide', '2-(1H-pyrazol-1-yl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanamide', 'Z899968712', '2-(1H-pyrazol-1-yl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanamide', None]	304.151096	1.5869999999999995	positive	enamdisc	pluskal_enamine_5009_E3_id
IFCPABKBYRVXAD-UHFFFAOYSA-N	IFCPABKBYRVXAD	O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F	O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F	Z2066080757	['Z2066080757', '4,4-difluoro-1-{1H-pyrrolo[2,3-b]pyridine-3-sulfonyl}piperidine-3-carboxylic acid', 'Z2066080757', '4,4-difluoro-1-{1H-pyrrolo[2,3-b]pyridine-3-sulfonyl}piperidine-3-carboxylic acid', None]	345.059483	0.7569699999999997	both	enamdisc	pluskal_enamine_5009_E3_id
QVBMLJDJBDSPJO-UHFFFAOYSA-N	QVBMLJDJBDSPJO	CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12	CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12	Z52305697	['Z52305697', 'N-methyl-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}acetamide', 'Z52305697', 'N-methyl-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}acetamide', None]	320.127326	0.9094499999999992	both	enamdisc	pluskal_enamine_5009_E3_id
WNGAYAPHEDEEKT-UHFFFAOYSA-N	WNGAYAPHEDEEKT	COC(=O)C1CCC(NC(=O)c2noc(-c3ccccc3C(F)(F)F)c2)CC1	COC(=O)C1CCC(NC(=O)c2noc(-c3ccccc3C(F)(F)F)c2)CC1	Z2186194716	['Z2186194716', 'Methyl 4-[[5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylate', 'methyl 4-{5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-amido}cyclohexane-1-carboxylate', 'Z2186194716', 'methyl 4-{5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-amido}cyclohexane-1-carboxylate', None]	396.129692	3.3325600000000017	positive	enamdisc	pluskal_enamine_5009_E3_id
ZVSCMKZLGGLTKA-UHFFFAOYSA-N	ZVSCMKZLGGLTKA	CCNC(=O)N1CCn2c(nnc2C2CCCC2)C1	CCNC(=O)N1CCn2c(nnc2C2CCCC2)C1	3-cyclopentyl-N-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide	['3-cyclopentyl-N-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide']	263.17461	1.3713799999999994	positive	enamdisc	pluskal_enamine_5009_E3_id
NKIQCJGJNUDIDY-UHFFFAOYSA-N	NKIQCJGJNUDIDY	Cc1nnc(NC(=O)c2cnc(C(=O)O)cc2)n1C1CC1	Cc1nnc(NC(=O)c2cnc(C(=O)O)cc2)n1C1CC1	Z2061185349	['Z2061185349', '5-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)carbamoyl]pyridine-2-carboxylic acid', 'Z2061185349', '5-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)carbamoyl]pyridine-2-carboxylic acid', None]	287.101839	0.7221799999999996	both	enamdisc	pluskal_enamine_5009_E3_id
PPEHYMJOQDIHAV-NSHDSACASA-N	PPEHYMJOQDIHAV	CCc1c(C(=O)O)cc(S(=O)(=O)NC(C)c2cnccc2)cc1	CCc1c(C(=O)O)cc(S(=O)(=O)N[C@@H](C)c2cnccc2)cc1	2-ethyl-5-{[(1S)-1-(pyridin-3-yl)ethyl]sulfamoyl}benzoic acid	['2-ethyl-5-{[(1S)-1-(pyridin-3-yl)ethyl]sulfamoyl}benzoic acid']	334.098728	2.10956	both	enamdisc	pluskal_enamine_5009_E3_id
JGKCEWOFJBIQIM-BMIGLBTASA-N	JGKCEWOFJBIQIM	CC1OCCN(C(=O)c2csc(Cc3ccccc3F)n2)C1C(N)=O	C[C@H]1OCCN(C(=O)c2csc(Cc3ccccc3F)n2)[C@@H]1C(N)=O	AKOS034807317	['AKOS034807317', 'Z2065084205', '(2R,3S)-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl}-2-methylmorpholine-3-carboxamide', 'AKOS034807317', '(2R,3S)-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl}-2-methylmorpholine-3-carboxamide', None]	363.105291	1.4236699999999998	positive	enamdisc	pluskal_enamine_5009_E3_id
ISXYDTWPXGCQOL-UHFFFAOYSA-N	ISXYDTWPXGCQOL	O=C(O)CCNC(=O)c1cc2c(cc1)NC(=O)CO2	O=C(O)CCNC(=O)c1cc2c(cc1)NC(=O)CO2	AKOS005927272	['AKOS005927272', 'Z398832538', '3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid', '3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)formamido]propanoic acid', 'AKOS005927272', '3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)formamido]propanoic acid', None]	264.074621	-0.6757299999999997	both	enamdisc	pluskal_enamine_5009_E4_id
ASCQDIAZEZNFMW-UHFFFAOYSA-N	ASCQDIAZEZNFMW	O=C(c1cc2c(cc1)OCCO2)N1CCC(C(=O)O)(C(F)(F)F)C1	O=C(c1cc2c(cc1)OCCO2)N1CCC(C(=O)O)(C(F)(F)F)C1	AKOS026789654	['AKOS026789654', 'Z1148763028', '1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', 'AKOS026789654', '1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', None]	345.082407	0.9574699999999996	both	enamdisc	pluskal_enamine_5009_E4_id
PTDHMCCBFWWUCW-UHFFFAOYSA-N	PTDHMCCBFWWUCW	CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1	CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1	4-cyclopropaneamido-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-1-carboxamide	['4-cyclopropaneamido-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-1-carboxamide']	397.21139	2.10557	both	enamdisc	pluskal_enamine_5009_E4_id
ZMDPNIZBGMJNAL-UHFFFAOYSA-N	ZMDPNIZBGMJNAL	CC1CCN(C(=O)C(=O)N2CCc3c(C2)nc[nH]c3=O)CC1	CC1CCN(C(=O)C(=O)N2CCc3c(C2)nc[nH]c3=O)CC1	AKOS033646524	['AKOS033646524', '1-(4-methylpiperidin-1-yl)-2-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethane-1,2-dione', 'AKOS033646524', '1-(4-methylpiperidin-1-yl)-2-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethane-1,2-dione', None]	304.15354	0.7035699999999998	both	enamdisc	pluskal_enamine_5009_E4_id
IMNOKQTUOTWWBK-UHFFFAOYSA-N	IMNOKQTUOTWWBK	Cc1c(-c2ccc(Cl)cc2)nc(C(C)NC(=O)C2CCCCN2)s1	Cc1c(-c2ccc(Cl)cc2)nc(C(C)NC(=O)C2CCCCN2)s1	Z2450029493	['Z2450029493', 'N-{1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethyl}piperidine-2-carboxamide', 'Z2450029493', 'N-{1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethyl}piperidine-2-carboxamide', None]	363.117211	3.601780000000001	positive	enamdisc	pluskal_enamine_5009_E4_id
YBTLNDAOQJRANR-UHFFFAOYSA-N	YBTLNDAOQJRANR	O=C(NCC1(Cc2ccccc2)CCC1)c1nccn2ccnc12	O=C(NCC1(Cc2ccccc2)CCC1)c1nccn2ccnc12	Z1410358704	['Z1410358704', 'N-[(1-benzylcyclobutyl)methyl]imidazo[1,2-a]pyrazine-8-carboxamide', 'Z1410358704', 'N-[(1-benzylcyclobutyl)methyl]imidazo[1,2-a]pyrazine-8-carboxamide', None]	320.163711	2.548470000000001	positive	enamdisc	pluskal_enamine_5009_E4_id
BEPSIJFLWYEYFY-UHFFFAOYSA-N	BEPSIJFLWYEYFY	Cc1cc(SCC2CCCO2)nc(-c2ccccn2)n1	Cc1cc(SCC2CCCO2)nc(-c2ccccn2)n1	Z1855795377	['Z1855795377', '4-methyl-6-{[(oxolan-2-yl)methyl]sulfanyl}-2-(pyridin-2-yl)pyrimidine', 'Z1855795377', '4-methyl-6-{[(oxolan-2-yl)methyl]sulfanyl}-2-(pyridin-2-yl)pyrimidine', None]	287.109233	2.57538	positive	enamdisc	pluskal_enamine_5009_E4_id
NYRQWMBZDVXVEI-UHFFFAOYSA-N	NYRQWMBZDVXVEI	O=C(O)CCN(C(=O)c1c2ncsc2ccc1)C1CCOCC1	O=C(O)CCN(C(=O)c1c2ncsc2ccc1)C1CCOCC1	Z2910264031	['Z2910264031', '3-[1-(1,3-benzothiazol-4-yl)-N-(oxan-4-yl)formamido]propanoic acid', 'Z2910264031', '3-[1-(1,3-benzothiazol-4-yl)-N-(oxan-4-yl)formamido]propanoic acid', None]	334.098728	1.90907	both	enamdisc	pluskal_enamine_5009_E4_id
COSVFIGRIJCFIB-UHFFFAOYSA-N	COSVFIGRIJCFIB	CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1	CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1	Z453675688	['Z453675688', 'N-[6-(2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-6-(morpholin-4-yl)pyridine-3-carboxamide', 'Z453675688', 'N-[6-(2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-6-(morpholin-4-yl)pyridine-3-carboxamide', None]	397.21139	0.9825600000000004	both	enamdisc	pluskal_enamine_5009_E5_id
ULTMTOZLCYFTLW-UHFFFAOYSA-N	ULTMTOZLCYFTLW	COc1cc(S(=O)(=O)NC2CCCOC2)cc(C(=O)O)c1OC	COc1cc(S(=O)(=O)NC2CCCOC2)cc(C(=O)O)c1OC	Z1126745905	['Z1126745905', '2,3-dimethoxy-5-[(oxan-3-yl)sulfamoyl]benzoic acid', 'Z1126745905', '2,3-dimethoxy-5-[(oxan-3-yl)sulfamoyl]benzoic acid', None]	345.088223	-0.2282399999999986	negative	enamdisc	pluskal_enamine_5009_E5_id
HEDAKLOEBAQVQX-UHFFFAOYSA-N	HEDAKLOEBAQVQX	COc1cc(C(=O)NC(CC2CC2)C(=O)O)ncc1	COc1cc(C(=O)NC(CC2CC2)C(=O)O)ncc1	Z1870090754	['Z1870090754', '3-cyclopropyl-2-[(4-methoxypyridin-2-yl)formamido]propanoic acid', 'Z1870090754', '3-cyclopropyl-2-[(4-methoxypyridin-2-yl)formamido]propanoic acid', None]	264.111007	0.5561799999999999	both	enamdisc	pluskal_enamine_5009_E5_id
UMIKRWNIWOHLKL-UHFFFAOYSA-N	UMIKRWNIWOHLKL	CCn1nc(C(=O)Nc2cc(S(C)(=O)=O)ncc2)cc1C1CC1	CCn1nc(C(=O)Nc2cc(S(C)(=O)=O)ncc2)cc1C1CC1	5-cyclopropyl-1-ethyl-N-(2-methanesulfonylpyridin-4-yl)-1H-pyrazole-3-carboxamide	['5-cyclopropyl-1-ethyl-N-(2-methanesulfonylpyridin-4-yl)-1H-pyrazole-3-carboxamide']	334.109961	1.23316	both	enamdisc	pluskal_enamine_5009_E5_id
FWRAFJYOYJYGOU-UHFFFAOYSA-N	FWRAFJYOYJYGOU	CC(C)CCS(=O)(=O)N1CCC(C(F)(F)F)CC1	CC(C)CCS(=O)(=O)N1CCC(C(F)(F)F)CC1	Z1271448699	['Z1271448699', '1-(3-methylbutanesulfonyl)-4-(trifluoromethyl)piperidine', 'Z1271448699', '1-(3-methylbutanesulfonyl)-4-(trifluoromethyl)piperidine', None]	287.116685	2.6366000000000014	missing	enamdisc	pluskal_enamine_5009_E5_id
OMCDQZNEZRWJEP-UHFFFAOYSA-N	OMCDQZNEZRWJEP	Cn1cc(C(=O)NCCc2nn(-c3ccccc3)cc2)c(C(F)(F)F)n1	Cn1cc(C(=O)NCCc2nn(-c3ccccc3)cc2)c(C(F)(F)F)n1	Z993409010	['Z993409010', '1-methyl-N-[2-(1-phenyl-1H-pyrazol-3-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide', 'Z993409010', '1-methyl-N-[2-(1-phenyl-1H-pyrazol-3-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide', None]	363.130695	2.242959999999999	both	enamdisc	pluskal_enamine_5009_E5_id
APODOIOLMHBCON-UHFFFAOYSA-N	APODOIOLMHBCON	CNc1ncc(-c2nc(N3CCOCC3)cc3ccccc23)cc1	CNc1ncc(-c2nc(N3CCOCC3)cc3ccccc23)cc1	N-methyl-5-[3-(morpholin-4-yl)isoquinolin-1-yl]pyridin-2-amine	['N-methyl-5-[3-(morpholin-4-yl)isoquinolin-1-yl]pyridin-2-amine']	320.163711	1.6054399999999998	positive	enamdisc	pluskal_enamine_5009_E5_id
RJANSQSEPQUCIM-UHFFFAOYSA-N	RJANSQSEPQUCIM	O=C(NC1CC1c1cc(F)ccc1)N1C2CCC1C(CO)C2	O=C(NC1CC1c1cc(F)ccc1)N1C2CCC1C(CO)C2	N-[2-(3-fluorophenyl)cyclopropyl]-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide	['N-[2-(3-fluorophenyl)cyclopropyl]-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide']	304.158706	2.18169	both	enamdisc	pluskal_enamine_5009_E5_id
ZXJGBTMAWBCMSW-UHFFFAOYSA-N	ZXJGBTMAWBCMSW	COc1cc2c(cc1)OCC(C(=O)Nc1n[nH]c(C)c1)C2	COc1cc2c(cc1)OCC(C(=O)Nc1n[nH]c(C)c1)C2	AKOS034523290	['AKOS034523290', 'Z666232720', '6-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide', 'AKOS034523290', '6-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide', None]	287.126991	0.5016699999999995	both	enamdisc	pluskal_enamine_5009_E6_id
UPDSYRKDEMMMHH-UHFFFAOYSA-N	UPDSYRKDEMMMHH	O=C(NCCn1cncn1)c1ccccc1S(=O)(=O)N1CCCCC1	O=C(NCCn1cncn1)c1ccccc1S(=O)(=O)N1CCCCC1	Z1023542246	['Z1023542246', '2-(piperidine-1-sulfonyl)-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]benzamide', 'Z1023542246', '2-(piperidine-1-sulfonyl)-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]benzamide', None]	363.136511	0.7199799999999992	both	enamdisc	pluskal_enamine_5009_E6_id
CTMZIUIAFMEPLG-UHFFFAOYSA-N	CTMZIUIAFMEPLG	COc1ncc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1	COc1ncc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1	AKOS034044407	['AKOS034044407', 'Z282668476', '1-(adamantane-1-carbonyl)-N-[(6-methoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide', 'AKOS034044407', '1-(adamantane-1-carbonyl)-N-[(6-methoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide', None]	397.236542	2.396679999999999	positive	enamdisc	pluskal_enamine_5009_E6_id
LKPXVWONMRCVON-UHFFFAOYSA-N	LKPXVWONMRCVON	Cc1cnc(C(=O)N(C)CCN2CCOCC2)cn1	Cc1cnc(C(=O)N(C)CCN2CCOCC2)cn1	Z1050373452	['Z1050373452', 'N,5-dimethyl-N-[2-(morpholin-4-yl)ethyl]pyrazine-2-carboxamide', 'Z1050373452', 'N,5-dimethyl-N-[2-(morpholin-4-yl)ethyl]pyrazine-2-carboxamide', None]	264.158626	0.0798000000000003	positive	enamdisc	pluskal_enamine_5009_E6_id
OMFNNXLLRMVKKE-UHFFFAOYSA-N	OMFNNXLLRMVKKE	CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1	CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1	1-{3H-imidazo[4,5-b]pyridine-6-carbonyl}-3-methyl-4-phenylpiperidine	['1-{3H-imidazo[4,5-b]pyridine-6-carbonyl}-3-methyl-4-phenylpiperidine']	320.163711	2.685860000000001	both	enamdisc	pluskal_enamine_5009_E6_id
ZLZDHBGFTQCMOR-UHFFFAOYSA-N	ZLZDHBGFTQCMOR	Cn1nc(-c2ccccc2)c2c(NC(=O)c3cc(O)cnc3)[nH]nc21	Cn1nc(-c2ccccc2)c2c(NC(=O)c3cc(O)cnc3)[nH]nc21	Z1214063332	['Z1214063332', '5-hydroxy-N-{6-methyl-4-phenyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}pyridine-3-carboxamide', 'Z1214063332', '5-hydroxy-N-{6-methyl-4-phenyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}pyridine-3-carboxamide', None]	334.117824	0.6101299999999996	both	enamdisc	pluskal_enamine_5009_E6_id
WKZJMZGFPMXNKH-WBMJQRKESA-N	WKZJMZGFPMXNKH	CC1COCC(CO)(CNCc2c3cn[nH]c3ccc2)N1C	C[C@@H]1COC[C@@](CO)(CNCc2c3cn[nH]c3ccc2)N1C	Z3686180439	['Z3686180439', '[(3S,5R)-3-({[(1H-indazol-4-yl)methyl]amino}methyl)-4,5-dimethylmorpholin-3-yl]methanol', 'Z3686180439', '[(3S,5R)-3-({[(1H-indazol-4-yl)methyl]amino}methyl)-4,5-dimethylmorpholin-3-yl]methanol', None]	304.189926	0.2509700000000008	positive	enamdisc	pluskal_enamine_5009_E6_id
IABACEJUTUDOKK-UHFFFAOYSA-N	IABACEJUTUDOKK	CN1CCOC(CNC(=O)NCCc2cc(Cl)cc(Cl)c2)C1	CN1CCOC(CNC(=O)NCCc2cc(Cl)cc(Cl)c2)C1	Z1130468781	"['Z1130468781'
 '1-[2-(3,5-Dichlorophenyl)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]urea']"	345.101082	2.11099	both	enamdisc	pluskal_enamine_5009_E6_id
UVQPTFJXTNKHQI-UHFFFAOYSA-N	UVQPTFJXTNKHQI	CC1(c2ccccc2)CN(C(=O)Nc2ncc(S(C)(=O)=O)cc2)C1	CC1(c2ccccc2)CN(C(=O)Nc2ncc(S(C)(=O)=O)cc2)C1	Z2843268169	['Z2843268169', 'N-(5-methanesulfonylpyridin-2-yl)-3-methyl-3-phenylazetidine-1-carboxamide', 'Z2843268169', 'N-(5-methanesulfonylpyridin-2-yl)-3-methyl-3-phenylazetidine-1-carboxamide', None]	345.114712	1.74717	both	enamdisc	pluskal_enamine_5009_E7_id
IAFZNBKYTCQACU-UHFFFAOYSA-N	IAFZNBKYTCQACU	CC1CCOCCN1C(=O)c1coc2c1C(=O)NCC(C)(C)C2	CC1CCOCCN1C(=O)c1coc2c1C(=O)NCC(C)(C)C2	AKOS034025605	['AKOS034025605', 'Z2774190379', '7,7-dimethyl-3-(5-methyl-1,4-oxazepane-4-carbonyl)-6,8-dihydro-5H-furo[3,2-c]azepin-4-one', '7,7-dimethyl-3-(5-methyl-1,4-oxazepane-4-carbonyl)-4H,5H,6H,7H,8H-furo[3,2-c]azepin-4-one', 'AKOS034025605', '7,7-dimethyl-3-(5-methyl-1,4-oxazepane-4-carbonyl)-4H,5H,6H,7H,8H-furo[3,2-c]azepin-4-one', None]	320.173607	1.6785699999999997	positive	enamdisc	pluskal_enamine_5009_E7_id
GCPQALCLWVGNOM-UHFFFAOYSA-N	GCPQALCLWVGNOM	Cc1c(OCC(=O)Nc2c(C3CCNC3)[nH]nc2)ccc(Cl)c1	Cc1c(OCC(=O)Nc2c(C3CCNC3)[nH]nc2)ccc(Cl)c1	Z2762263129	['Z2762263129', '2-(4-chloro-2-methylphenoxy)-N-[5-(pyrrolidin-3-yl)-1H-pyrazol-4-yl]acetamide', 'Z2762263129', '2-(4-chloro-2-methylphenoxy)-N-[5-(pyrrolidin-3-yl)-1H-pyrazol-4-yl]acetamide', None]	334.119654	1.5134800000000006	positive	enamdisc	pluskal_enamine_5009_E7_id
MWHSMNQOJDLFAM-UHFFFAOYSA-N	MWHSMNQOJDLFAM	NC(=O)C1(O)CCN(C(=O)c2c3[nH]ccc3ccc2)CC1	NC(=O)C1(O)CCN(C(=O)c2c3[nH]ccc3ccc2)CC1	Z2027266363	['Z2027266363', '4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-4-carboxamide', 'Z2027266363', '4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-4-carboxamide', None]	287.126991	0.13717	both	enamdisc	pluskal_enamine_5009_E7_id
RYMGCAIEQKEWHZ-UHFFFAOYSA-N	RYMGCAIEQKEWHZ	Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1	Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1	Z1688679721	['Z1688679721', '3-(2-methylpyrimidin-4-yl)-1-[1-(oxan-4-yl)ethyl]urea', 'Z1688679721', '3-(2-methylpyrimidin-4-yl)-1-[1-(oxan-4-yl)ethyl]urea', None]	264.158626	1.2862999999999998	both	enamdisc	pluskal_enamine_5009_E7_id
SGSCDUZCEIMAPK-UHFFFAOYSA-N	SGSCDUZCEIMAPK	COc1ccccc1CNC(=O)CN1CCC(c2c3CNCCn3c(C)n2)CC1	COc1ccccc1CNC(=O)CN1CCC(c2c3CNCCn3c(C)n2)CC1	N-[(2-methoxyphenyl)methyl]-2-(4-{3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl}piperidin-1-yl)acetamide	['N-[(2-methoxyphenyl)methyl]-2-(4-{3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl}piperidin-1-yl)acetamide']	397.247775	1.1178700000000004	positive	enamdisc	pluskal_enamine_5009_E7_id
JFGBFCASEOEWDH-UHFFFAOYSA-N	JFGBFCASEOEWDH	Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1	Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1	Z1537375894	['Z1537375894', '1-(3-cyanopropyl)-N-[3-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]-1H-1,2,3-triazole-4-carboxamide', 'Z1537375894', '1-(3-cyanopropyl)-N-[3-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]-1H-1,2,3-triazole-4-carboxamide', None]	363.144373	1.92274	both	enamdisc	pluskal_enamine_5009_E7_id
HZYRMYABHJKNGW-UHFFFAOYSA-N	HZYRMYABHJKNGW	Cc1c(C(=O)NCC2(N3CCCCC3)CCCCC2)cn[nH]1	Cc1c(C(=O)NCC2(N3CCCCC3)CCCCC2)cn[nH]1	Z1158209317	['Z1158209317', '5-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide', 'Z1158209317', '5-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide', None]	304.226312	2.5272999999999994	positive	enamdisc	pluskal_enamine_5009_E7_id
LNPMJXXMXILJHR-UHFFFAOYSA-N	LNPMJXXMXILJHR	O=C(C1CCCN1S(=O)(=O)C1CC1)N1CCNCC1	O=C(C1CCCN1S(=O)(=O)C1CC1)N1CCNCC1	AKOS013879646	['AKOS013879646', 'Z1235982388', '1-[1-(cyclopropanesulfonyl)pyrrolidine-2-carbonyl]piperazine', 'AKOS013879646', '1-[1-(cyclopropanesulfonyl)pyrrolidine-2-carbonyl]piperazine', None]	287.130363	-0.6251999999999982	positive	enamdisc	pluskal_enamine_5009_E8_id
GUAHHKDJRSULBL-UHFFFAOYSA-N	GUAHHKDJRSULBL	CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C	CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C	Z1002642748	['Z1002642748', '2-[({[1-(dimethylcarbamoyl)ethyl]carbamoyl}methyl)amino]-2-phenylpropanamide', 'Z1002642748', '2-[({[1-(dimethylcarbamoyl)ethyl]carbamoyl}methyl)amino]-2-phenylpropanamide', None]	320.184841	-0.4851099999999986	both	enamdisc	pluskal_enamine_5009_E8_id
UVLIGAZXZUUBKF-UHFFFAOYSA-N	UVLIGAZXZUUBKF	Cc1ncc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2)cc1	Cc1ncc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2)cc1	Z756898266	['Z756898266', 'N-[3-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)phenyl]-2-(6-methylpyridin-3-yl)acetamide', 'Z756898266', 'N-[3-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)phenyl]-2-(6-methylpyridin-3-yl)acetamide', None]	345.114712	1.2404799999999996	both	enamdisc	pluskal_enamine_5009_E8_id
YZLIAFSOGNUSEB-UHFFFAOYSA-N	YZLIAFSOGNUSEB	COCC(=O)N1CCc2c(NS(=O)(=O)c3c(Cl)ccc(F)c3)cccc21	COCC(=O)N1CCc2c(NS(=O)(=O)c3c(Cl)ccc(F)c3)cccc21	Z1672679942	['Z1672679942', '2-chloro-5-fluoro-N-[1-(2-methoxyacetyl)-2,3-dihydro-1H-indol-4-yl]benzene-1-sulfonamide', 'Z1672679942', '2-chloro-5-fluoro-N-[1-(2-methoxyacetyl)-2,3-dihydro-1H-indol-4-yl]benzene-1-sulfonamide', None]	398.050334	1.8914600000000004	both	enamdisc	pluskal_enamine_5009_E8_id
BYCSYQGJISMKKR-UHFFFAOYSA-N	BYCSYQGJISMKKR	CCc1c(C)c(NC(=O)c2c(F)cccc2F)n[nH]1	CCc1c(C)c(NC(=O)c2c(F)cccc2F)n[nH]1	Z4785728332	['Z4785728332', 'N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-2,6-difluorobenzamide', 'Z4785728332', 'N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-2,6-difluorobenzamide', None]	265.102668	2.26628	positive	enamdisc	pluskal_enamine_5009_E8_id
WYPFINQOOFPVBK-JSGCOSHPSA-N	WYPFINQOOFPVBK	Cc1nc(CNC(=O)C2CCN(C)C(C)C2)c2CCCCn12	Cc1nc(CNC(=O)[C@H]2CCN(C)[C@@H](C)C2)c2CCCCn12	Z2174747289	['Z2174747289', '(2S,4S)-1,2-dimethyl-N-({3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridin-1-yl}methyl)piperidine-4-carboxamide', 'Z2174747289', '(2S,4S)-1,2-dimethyl-N-({3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridin-1-yl}methyl)piperidine-4-carboxamide', None]	304.226312	1.7101899999999992	positive	enamdisc	pluskal_enamine_5009_E8_id
UXLVGEOZIMORNF-UHFFFAOYSA-N	UXLVGEOZIMORNF	CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1	CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1	AKOS033441999	['AKOS033441999', 'Z1579514760', 'N-[(3-ethyl-5-methoxy-1-methyl-1H-pyrazol-4-yl)methyl]-4-(thiophen-2-yl)piperazine-1-carboxamide', 'AKOS033441999', 'N-[(3-ethyl-5-methoxy-1-methyl-1H-pyrazol-4-yl)methyl]-4-(thiophen-2-yl)piperazine-1-carboxamide', None]	363.172896	1.13196	positive	enamdisc	pluskal_enamine_5009_E8_id
NCSRXZIZOTUQSR-UHFFFAOYSA-N	NCSRXZIZOTUQSR	O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1	O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1	Z371988328	['Z371988328', 'N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-2-(cyclopropylformamido)acetamide', 'Z371988328', 'N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-2-(cyclopropylformamido)acetamide', None]	334.142976	1.4911599999999996	both	enamdisc	pluskal_enamine_5009_E8_id
JFABCBKVZVHJEI-UHFFFAOYSA-N	JFABCBKVZVHJEI	O=C(CN1CCC(c2c3CNCCn3c(C(F)(F)F)n2)CC1)Nc1nocc1	O=C(CN1CCC(c2c3CNCCn3c(C(F)(F)F)n2)CC1)Nc1nocc1	Z3414476756	['Z3414476756', 'N-(1,2-oxazol-3-yl)-2-{4-[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl]piperidin-1-yl}acetamide', 'Z3414476756', 'N-(1,2-oxazol-3-yl)-2-{4-[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl]piperidin-1-yl}acetamide', None]	398.167809	1.26646	positive	enamdisc	pluskal_enamine_5009_E9_id
IDMHSALRCHPFIN-UHFFFAOYSA-N	IDMHSALRCHPFIN	Cc1ccc(-n2nnnc2SCc2cc(=O)oc3c2ccc(C)c3)cc1	Cc1ccc(-n2nnnc2SCc2cc(=O)oc3c2ccc(C)c3)cc1	AKOS008345672	['AKOS008345672', 'Z19564120', '7-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one', '7-methyl-4-({[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-2H-chromen-2-one', 'AKOS008345672', '7-methyl-4-({[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-2H-chromen-2-one', None]	364.099397	3.687160000000002	both	enamdisc	pluskal_enamine_5009_E9_id
QKYGZOLDQLLDIV-UHFFFAOYSA-N	QKYGZOLDQLLDIV	O=C(CCc1cc(Cl)ccc1)NC1(c2ncccn2)CCOCC1	O=C(CCc1cc(Cl)ccc1)NC1(c2ncccn2)CCOCC1	AKOS034100288	['AKOS034100288', 'Z2963677825', '3-(3-chlorophenyl)-N-(4-pyrimidin-2-yloxan-4-yl)propanamide', '3-(3-chlorophenyl)-N-[4-(pyrimidin-2-yl)oxan-4-yl]propanamide', 'AKOS034100288', '3-(3-chlorophenyl)-N-[4-(pyrimidin-2-yl)oxan-4-yl]propanamide', None]	345.124405	2.7752800000000013	positive	enamdisc	pluskal_enamine_5009_E9_id
OPOPXKQFXVXMHN-UHFFFAOYSA-N	OPOPXKQFXVXMHN	O=C(O)c1csc(NC(=O)c2nn(C3CCCC3)cc2)c1	O=C(O)c1csc(NC(=O)c2nn(C3CCCC3)cc2)c1	Z1870244881	['Z1870244881', '5-(1-cyclopentyl-1H-pyrazole-3-amido)thiophene-3-carboxylic acid', 'Z1870244881', '5-(1-cyclopentyl-1H-pyrazole-3-amido)thiophene-3-carboxylic acid', None]	305.083412	2.52017	both	enamdisc	pluskal_enamine_5009_E9_id
MVJPHYAHBLDNDB-UHFFFAOYSA-N	MVJPHYAHBLDNDB	CN(C)CC(=O)N1CCN(c2c3nc[nH]c3ccc2)CC1	CN(C)CC(=O)N1CCN(c2c3nc[nH]c3ccc2)CC1	Z3071540316	['Z3071540316', '1-[4-(1H-1,3-benzodiazol-4-yl)piperazin-1-yl]-2-(dimethylamino)ethan-1-one', 'Z3071540316', '1-[4-(1H-1,3-benzodiazol-4-yl)piperazin-1-yl]-2-(dimethylamino)ethan-1-one', None]	287.17461	-0.0359299999999984	both	enamdisc	pluskal_enamine_5009_E9_id
UJLUDSOPYKPAJM-QWHCGFSZSA-N	UJLUDSOPYKPAJM	CC(C)CN1CCN(C(=O)c2n[nH]c3c2CC(C)OC3C)CC1	CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1	Z3402439186	['Z3402439186', 'rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-4-(2-methylpropyl)piperazine', 'Z3402439186', 'rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-4-(2-methylpropyl)piperazine', None]	320.221226	1.6815699999999996	both	enamdisc	pluskal_enamine_5009_E9_id
ZXHLWYVAISVMPU-UHFFFAOYSA-N	ZXHLWYVAISVMPU	Cc1ncc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C2CC2)n1	Cc1ncc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C2CC2)n1	Z1983368844	['Z1983368844', '4-cyclopropyl-2-methyl-N-{4-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}pyrimidine-5-carboxamide', 'Z1983368844', '4-cyclopropyl-2-methyl-N-{4-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}pyrimidine-5-carboxamide', None]	334.154209	1.95507	both	enamdisc	pluskal_enamine_5009_E9_id
YQKQSCPEGWBKKB-UHFFFAOYSA-N	YQKQSCPEGWBKKB	O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1	O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1	AKOS034032384	['AKOS034032384', 'Z2792779996', '2-[1-(cyclohept-4-ene-1-carbonyl)piperidin-4-yl]acetic acid', 'AKOS034032384', '2-[1-(cyclohept-4-ene-1-carbonyl)piperidin-4-yl]acetic acid', None]	265.167794	2.4461000000000004	both	enamdisc	pluskal_enamine_5009_E9_id
CZEYDGCKPVXOND-UHFFFAOYSA-N	CZEYDGCKPVXOND	COc1c(Cl)cc(NC(=O)CN2CCc3c(C2)ncn3C)c(OC)c1	COc1c(Cl)cc(NC(=O)CN2CCc3c(C2)ncn3C)c(OC)c1	Z1176750014	['Z1176750014', 'N-(5-chloro-2,4-dimethoxyphenyl)-2-{1-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}acetamide', 'Z1176750014', 'N-(5-chloro-2,4-dimethoxyphenyl)-2-{1-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}acetamide', None]	364.130218	0.67265	positive	enamdisc	pluskal_enamine_5009_E10_id
CFFOLRNTDZBXTN-UHFFFAOYSA-N	CFFOLRNTDZBXTN	CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1	CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1	Z654949412	['Z654949412', '4-(1H-1,3-benzodiazol-1-yl)-N-{4-[(dimethylcarbamoyl)methyl]phenyl}benzamide', 'Z654949412', '4-(1H-1,3-benzodiazol-1-yl)-N-{4-[(dimethylcarbamoyl)methyl]phenyl}benzamide', None]	398.174276	2.800040000000001	both	enamdisc	pluskal_enamine_5009_E10_id
PWCYOXNAVUWDJK-UHFFFAOYSA-N	PWCYOXNAVUWDJK	O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1	O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1	1-(4-fluorophenyl)-N-(pyridin-3-yl)methanesulfonamide	"['1-(4-fluorophenyl)-N-(pyridin-3-yl)methanesulfonamide' 'AKOS000402759'
 'Z274592070']"	266.052527	1.72728	both	enamdisc	pluskal_enamine_5009_E10_id
MBHGCTGNCALSPQ-UHFFFAOYSA-N	MBHGCTGNCALSPQ	CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1	CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1	AKOS033642550	['AKOS033642550', 'Z1877841174', '1-[(2,2-dimethylmorpholin-4-yl)sulfonyl]-4,4-dimethylpiperidine-2-carboxylic acid', 'AKOS033642550', '1-[(2,2-dimethylmorpholin-4-yl)sulfonyl]-4,4-dimethylpiperidine-2-carboxylic acid', None]	334.156243	0.9172000000000008	both	enamdisc	pluskal_enamine_5009_E10_id
WRJHDQVTLJJASY-UHFFFAOYSA-N	WRJHDQVTLJJASY	O=C(Nc1cc(Cl)ccc1)c1ccnn1C1CCOCC1	O=C(Nc1cc(Cl)ccc1)c1ccnn1C1CCOCC1	CHEMBL4889945	['CHEMBL4889945', 'Z2617704113', 'N-(3-chlorophenyl)-1-(oxan-4-yl)-1H-pyrazole-5-carboxamide', 'CHEMBL4889945', 'N-(3-chlorophenyl)-1-(oxan-4-yl)-1H-pyrazole-5-carboxamide', None]	305.093104	2.704980000000001	both	enamdisc	pluskal_enamine_5009_E10_id
XWHKFCBECYEBSS-CYBMUJFWSA-N	XWHKFCBECYEBSS	COc1c(OC)cc(S(=O)(=O)NC(C(=O)O)C(C)(C)C)c(C)c1	COc1c(OC)cc(S(=O)(=O)N[C@H](C(=O)O)C(C)(C)C)c(C)c1	AKOS034800137	['AKOS034800137', 'Z756474900', '(2S)-2-(4,5-dimethoxy-2-methylbenzenesulfonamido)-3,3-dimethylbutanoic acid', 'AKOS034800137', '(2S)-2-(4,5-dimethoxy-2-methylbenzenesulfonamido)-3,3-dimethylbutanoic acid', None]	345.124608	0.7022800000000005	negative	enamdisc	pluskal_enamine_5009_E10_id
DADHZMBEWNQGOU-UHFFFAOYSA-N	DADHZMBEWNQGOU	OCc1nc(-c2cn(CCN3CCCCC3)nn2)ccc1	OCc1nc(-c2cn(CCN3CCCCC3)nn2)ccc1	Z3342935118	['Z3342935118', '(6-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridin-2-yl)methanol', 'Z3342935118', '(6-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridin-2-yl)methanol', None]	287.17461	0.8835699999999993	positive	enamdisc	pluskal_enamine_5009_E10_id
CUUGFALJSVPVNI-UHFFFAOYSA-N	CUUGFALJSVPVNI	CCOCC1CCCN(C(=O)Nc2cnc(C(C)(C)C)nc2)C1	CCOCC1CCCN(C(=O)Nc2cnc(C(C)(C)C)nc2)C1	Z1200339046	['Z1200339046', 'N-(2-tert-butylpyrimidin-5-yl)-3-(ethoxymethyl)piperidine-1-carboxamide', 'Z1200339046', 'N-(2-tert-butylpyrimidin-5-yl)-3-(ethoxymethyl)piperidine-1-carboxamide', None]	320.221226	2.619180000000001	both	enamdisc	pluskal_enamine_5009_E10_id
BMPVNECUSPAIJK-UHFFFAOYSA-N	BMPVNECUSPAIJK	FC(F)(F)CN1CCC(c2nc(-c3cocn3)no2)C1	FC(F)(F)CN1CCC(c2nc(-c3cocn3)no2)C1	3-(1,3-oxazol-4-yl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole	['3-(1,3-oxazol-4-yl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole']	288.08341	1.6414699999999998	positive	enamdisc	pluskal_enamine_5009_E11_id
GJYVNRZTGYZEEG-UHFFFAOYSA-N	GJYVNRZTGYZEEG	CCn1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)cn1	CCn1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)cn1	AKOS033725402	['AKOS033725402', 'Z2000608625', '2-[1-(1-Ethylpyrazol-4-yl)sulfonyl-4-hydroxypiperidin-4-yl]-2-methylpropanoic acid', '2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-hydroxypiperidin-4-yl}-2-methylpropanoic acid', 'AKOS033725402', '2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-hydroxypiperidin-4-yl}-2-methylpropanoic acid', None]	345.135842	0.4213899999999992	both	enamdisc	pluskal_enamine_5009_E11_id
KTIKHBBASHDQJV-DZGCQCFKSA-N	KTIKHBBASHDQJV	CCCN(CCC)C(=O)c1nn2c(c1)NC(c1cn(C)nc1)CC2C(F)(F)F	CCCN(CCC)C(=O)c1nn2c(c1)N[C@H](c1cn(C)nc1)C[C@@H]2C(F)(F)F	Z4493456877	['Z4493456877', 'rac-(5R,7S)-5-(1-methyl-1H-pyrazol-4-yl)-N,N-dipropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxamide', 'Z4493456877', 'rac-(5R,7S)-5-(1-methyl-1H-pyrazol-4-yl)-N,N-dipropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxamide', None]	398.204194	3.0490700000000004	both	enamdisc	pluskal_enamine_5009_E11_id
UEMOVPLDDDKTAM-UHFFFAOYSA-N	UEMOVPLDDDKTAM	Cc1n[nH]c(C)c1CC(=O)N1CCC(C(=O)NCC(C)C)CC1	Cc1n[nH]c(C)c1CC(=O)N1CCC(C(=O)NCC(C)C)CC1	AKOS034052501	"['AKOS034052501' 'Z284842250'
 '1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-(2-methylpropyl)piperidine-4-carboxamide']"	320.221226	1.4157099999999996	both	enamdisc	pluskal_enamine_5009_E11_id
ZNUAOYKYGFPJRF-UHFFFAOYSA-N	ZNUAOYKYGFPJRF	CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1	CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1	Z1041174578	['Z1041174578', '3,3-dimethyl-5-oxo-5-[4-(propane-1-sulfonyl)piperazin-1-yl]pentanoic acid', 'Z1041174578', '3,3-dimethyl-5-oxo-5-[4-(propane-1-sulfonyl)piperazin-1-yl]pentanoic acid', None]	334.156243	0.7613999999999999	both	enamdisc	pluskal_enamine_5009_E11_id
TZCXLHPFWZJJGN-UHFFFAOYSA-N	TZCXLHPFWZJJGN	COc1ccc(C(=O)N2CCSCC2c2n[nH]nn2)cc1	COc1ccc(C(=O)N2CCSCC2c2n[nH]nn2)cc1	4-(4-methoxybenzoyl)-3-(1H-1,2,3,4-tetrazol-5-yl)thiomorpholine	['4-(4-methoxybenzoyl)-3-(1H-1,2,3,4-tetrazol-5-yl)thiomorpholine']	305.094646	0.5667699999999996	both	enamdisc	pluskal_enamine_5009_E11_id
HSNBRHVAMPNXMD-UHFFFAOYSA-N	HSNBRHVAMPNXMD	COc1cc2c(cc1)CCC2C(=O)N1CCNC(=O)C1c1ccccc1C	COc1cc2c(cc1)CCC2C(=O)N1CCNC(=O)C1c1ccccc1C	AKOS031496082	['AKOS031496082', '4-(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one', 'AKOS031496082', '4-(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one', None]	364.178693	2.05187	positive	enamdisc	pluskal_enamine_5009_E11_id
JQPVCICKIZHDQJ-RKDXNWHRSA-N	JQPVCICKIZHDQJ	CCC1CC1NS(=O)(=O)c1cnc2cccnn12	CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnc2cccnn12	N-[(1R,2R)-2-ethylcyclopropyl]imidazo[1,2-b]pyridazine-3-sulfonamide	['N-[(1R,2R)-2-ethylcyclopropyl]imidazo[1,2-b]pyridazine-3-sulfonamide']	266.083747	0.4838800000000001	positive	enamdisc	pluskal_enamine_5009_E11_id
VZVCTGXPHASOEJ-UHFFFAOYSA-N	VZVCTGXPHASOEJ	CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1	CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1	Z2109407601	['Z2109407601', 'N-(1-{[4-(propan-2-yl)phenyl]methyl}-1H-pyrazol-5-yl)-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', 'Z2109407601', 'N-(1-{[4-(propan-2-yl)phenyl]methyl}-1H-pyrazol-5-yl)-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', None]	398.231791	2.978070000000001	both	enamdisc	pluskal_enamine_5009_E12_id
KFLJWOCMJAFSHN-UHFFFAOYSA-N	KFLJWOCMJAFSHN	O=C1NC(C2CC2)(C2CC2)C(=O)N1Cc1csc(C2CCCC2)n1	O=C1NC(C2CC2)(C2CC2)C(=O)N1Cc1csc(C2CCCC2)n1	Z995460232	['Z995460232', '3-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-5,5-dicyclopropylimidazolidine-2,4-dione', 'Z995460232', '3-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-5,5-dicyclopropylimidazolidine-2,4-dione', None]	345.151098	3.3018800000000024	positive	enamdisc	pluskal_enamine_5009_E12_id
OMEKDETVWDBOND-UHFFFAOYSA-N	OMEKDETVWDBOND	COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O	COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O	SR-01000065145	['SR-01000065145', 'SR-01000065145-1', 'Z19629350', '3-{[(2-methoxyethyl)carbamoyl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid', 'SR-01000065145', '3-{[(2-methoxyethyl)carbamoyl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid', None]	305.101171	0.2740600000000003	both	enamdisc	pluskal_enamine_5009_E12_id
AMLRHHFBSFGCMW-MRVPVSSYSA-N	AMLRHHFBSFGCMW	CC1(C)CC1C(=O)Nc1cccn(CC(F)(F)F)c1=O	CC1(C)C[C@@H]1C(=O)Nc1cccn(CC(F)(F)F)c1=O	AKOS034796808	['AKOS034796808', 'Z1506158807', '(1S)-2,2-dimethyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyridin-3-yl]cyclopropane-1-carboxamide', '(1S)-2,2-dimethyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridin-3-yl]cyclopropane-1-carboxamide', 'AKOS034796808', '(1S)-2,2-dimethyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridin-3-yl]cyclopropane-1-carboxamide', None]	288.108562	2.914480000000001	positive	enamdisc	pluskal_enamine_5009_E12_id
GUNUNGWAAJAYFI-OEMAIJDKSA-N	GUNUNGWAAJAYFI	CC(C)Cn1c(C2CCCO2)nnc1N1CC(C)OC2(CCOCC2)C1	CC(C)Cn1c([C@H]2CCCO2)nnc1N1CC(C)OC2(CCOCC2)C1	AKOS032014713	['AKOS032014713', 'Z2286963654', '2-methyl-4-[4-(2-methylpropyl)-5-[(2R)-oxolan-2-yl]-4H-1,2,4-triazol-3-yl]-1,9-dioxa-4-azaspiro[5.5]undecane', 'AKOS032014713', '2-methyl-4-[4-(2-methylpropyl)-5-[(2R)-oxolan-2-yl]-4H-1,2,4-triazol-3-yl]-1,9-dioxa-4-azaspiro[5.5]undecane', None]	364.247441	2.12458	positive	enamdisc	pluskal_enamine_5009_E12_id
CFGXDSILURYGLO-UHFFFAOYSA-N	CFGXDSILURYGLO	COc1ncc(C(=O)N2CCOC(C(=O)O)C2)cc1	COc1ncc(C(=O)N2CCOC(C(=O)O)C2)cc1	AKOS011005648	"['AKOS011005648' 'Z854091686'
 '4-(6-methoxypyridine-3-carbonyl)morpholine-2-carboxylic acid']"	266.090272	-0.5013199999999993	both	enamdisc	pluskal_enamine_5009_E12_id
BIQSASFXGHTYNF-UHFFFAOYSA-N	BIQSASFXGHTYNF	CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12	CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12	Z3290588381	['Z3290588381', '6-bromo-N-(1-cyanobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide', 'Z3290588381', '6-bromo-N-(1-cyanobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide', None]	321.022522	1.64496	positive	enamdisc	pluskal_enamine_5009_E12_id
REWFYJJSVNZYDZ-UHFFFAOYSA-N	REWFYJJSVNZYDZ	CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C	CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C	3-butyl-7-methyl-8-[(3-oxopiperazin-1-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione	['3-butyl-7-methyl-8-[(3-oxopiperazin-1-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione']	334.175339	0.4718500000000006	positive	enamdisc	pluskal_enamine_5009_E12_id
YBFRKYOAXBHIST-UHFFFAOYSA-N	YBFRKYOAXBHIST	Cn1c(NCC2(C)CC(F)(F)C2)nc2c1ccnc2	Cn1c(NCC2(C)CC(F)(F)C2)nc2c1ccnc2	Z2756205075	['Z2756205075', 'N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-1-methylimidazo[4,5-c]pyridin-2-amine', 'N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-1-methyl-1H-imidazo[4,5-c]pyridin-2-amine', 'Z2756205075', 'N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-1-methyl-1H-imidazo[4,5-c]pyridin-2-amine', None]	266.134303	2.00657	missing	enamdisc	pluskal_enamine_5009_E13_id
QBPUAXVRNKVMMI-UHFFFAOYSA-N	QBPUAXVRNKVMMI	O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1	O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1	Z2143590737	['Z2143590737', '4-[(1H-imidazol-2-yl)methyl]-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidine', 'Z2143590737', '4-[(1H-imidazol-2-yl)methyl]-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidine', None]	334.179361	3.0102600000000006	both	enamdisc	pluskal_enamine_5009_E13_id
BVDLMVPMTLTLBP-UHFFFAOYSA-N	BVDLMVPMTLTLBP	NC(=O)C1(O)CCN(C(=O)c2cc3c(cccc3F)[nH]2)CC1	NC(=O)C1(O)CCN(C(=O)c2cc3c(cccc3F)[nH]2)CC1	Z2027264699	['Z2027264699', '1-(4-fluoro-1H-indole-2-carbonyl)-4-hydroxypiperidine-4-carboxamide', 'Z2027264699', '1-(4-fluoro-1H-indole-2-carbonyl)-4-hydroxypiperidine-4-carboxamide', None]	305.11757	0.2762699999999998	both	enamdisc	pluskal_enamine_5009_E13_id
PKJNPULCVVZCEZ-UHFFFAOYSA-N	PKJNPULCVVZCEZ	COc1cc(S(=O)(=O)Nc2nn(-c3c(Cl)cccn3)cc2)cnc1	COc1cc(S(=O)(=O)Nc2nn(-c3c(Cl)cccn3)cc2)cnc1	N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-5-methoxypyridine-3-sulfonamide	['N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-5-methoxypyridine-3-sulfonamide']	365.034938	0.9840600000000004	both	enamdisc	pluskal_enamine_5009_E13_id
QPJJNLHRRYEBDV-UHFFFAOYSA-N	QPJJNLHRRYEBDV	O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1	O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1	AKOS033020934	['AKOS033020934', 'Z1070604894', '2-[2-(3-fluorophenyl)morpholin-4-yl]-N-(1,3-thiazol-2-yl)acetamide', 'AKOS033020934', '2-[2-(3-fluorophenyl)morpholin-4-yl]-N-(1,3-thiazol-2-yl)acetamide', None]	321.094726	1.85888	positive	enamdisc	pluskal_enamine_5009_E13_id
PZGOZKIWCVMCJI-FCHUYYIVSA-N	PZGOZKIWCVMCJI	O=C(c1ccc(OCC2CCCCC2)cc1)N1CC2(CCNCC2)C2COCC21	O=C(c1ccc(OCC2CCCCC2)cc1)N1CC2(CCNCC2)[C@H]2COC[C@H]21	rac-(3aR,6aS)-1-[4-(cyclohexylmethoxy)benzoyl]-hexahydrospiro[furo[3,4-b]pyrrole-3,4'-piperidine]	"[""rac-(3aR,6aS)-1-[4-(cyclohexylmethoxy)benzoyl]-hexahydrospiro[furo[3,4-b]pyrrole-3,4'-piperidine]""]"	398.256943	2.969180000000001	positive	enamdisc	pluskal_enamine_5009_E13_id
SCKFJIPJKIINSI-UHFFFAOYSA-N	SCKFJIPJKIINSI	COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1	COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1	Z1603599390	['Z1603599390', '2-(4-methoxyphenyl)-2-[(4-methyl-1H-pyrrol-3-yl)formamido]acetic acid', 'Z1603599390', '2-(4-methoxyphenyl)-2-[(4-methyl-1H-pyrrol-3-yl)formamido]acetic acid', None]	288.111007	1.2608799999999996	both	enamdisc	pluskal_enamine_5009_E13_id
YUKCWBQNRHLPGW-UHFFFAOYSA-N	YUKCWBQNRHLPGW	CN1CCC(C(=O)N2CCCC(c3nc4ccc(F)cc4o3)C2)CC1	CN1CCC(C(=O)N2CCCC(c3nc4ccc(F)cc4o3)C2)CC1	6-fluoro-2-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-1,3-benzoxazole	['6-fluoro-2-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-1,3-benzoxazole']	345.185255	2.5315700000000003	positive	enamdisc	pluskal_enamine_5009_E13_id
NZLVHXGVTURIRE-UHFFFAOYSA-N	NZLVHXGVTURIRE	Cc1cccn2cc(-c3ccc(NC(C)c4nn(C)c(C)c4)cc3)nc12	Cc1cccn2cc(-c3ccc(NC(C)c4nn(C)c(C)c4)cc3)nc12	Z2002991864	['Z2002991864', 'N-[1-(1,5-dimethyl-1H-pyrazol-3-yl)ethyl]-4-{8-methylimidazo[1,2-a]pyridin-2-yl}aniline', 'Z2002991864', 'N-[1-(1,5-dimethyl-1H-pyrazol-3-yl)ethyl]-4-{8-methylimidazo[1,2-a]pyridin-2-yl}aniline', None]	345.195346	3.3857700000000026	positive	enamdisc	pluskal_enamine_5009_E14_id
FNSKQEWZFZFJAD-UHFFFAOYSA-N	FNSKQEWZFZFJAD	Cc1cc2c(cc1)C(NS(=O)(=O)c1c(C)cnn1C)CC2	Cc1cc2c(cc1)C(NS(=O)(=O)c1c(C)cnn1C)CC2	Z2068713745	['Z2068713745', '1,4-dimethyl-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)-1H-pyrazole-5-sulfonamide', 'Z2068713745', '1,4-dimethyl-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)-1H-pyrazole-5-sulfonamide', None]	305.119798	1.67589	positive	enamdisc	pluskal_enamine_5009_E14_id
WKQADZTXTIKEJV-UHFFFAOYSA-N	WKQADZTXTIKEJV	O=C(Cc1csc(-c2ncccn2)n1)NCc1cc2c(cc1)NC(=O)C2	O=C(Cc1csc(-c2ncccn2)n1)NCc1cc2c(cc1)NC(=O)C2	Z980943414	['Z980943414', 'N-[(2-oxo-2,3-dihydro-1H-indol-5-yl)methyl]-2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]acetamide', 'Z980943414', 'N-[(2-oxo-2,3-dihydro-1H-indol-5-yl)methyl]-2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]acetamide', None]	365.094646	1.0288399999999998	both	enamdisc	pluskal_enamine_5009_E14_id
BXQONWDFPVOMEJ-UHFFFAOYSA-N	BXQONWDFPVOMEJ	O=S(=O)(c1ccc(CC(F)(F)F)cc1)N1CCC2(C1)Oc1ccccc1O2	O=S(=O)(c1ccc(CC(F)(F)F)cc1)N1CCC2(C1)Oc1ccccc1O2	Z2145889826	"['Z2145889826', ""1'-[4-(2,2,2-trifluoroethyl)benzenesulfonyl]spiro[1,3-dioxaindane-2,3'-pyrrolidine]"", 'Z2145889826', ""1'-[4-(2,2,2-trifluoroethyl)benzenesulfonyl]spiro[1,3-dioxaindane-2,3'-pyrrolidine]"", None]"	399.075214	2.2659600000000006	missing	enamdisc	pluskal_enamine_5009_E14_id
DMLNXSUCHHWPGK-UHFFFAOYSA-N	DMLNXSUCHHWPGK	COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1	COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1	AKOS033426809	['AKOS033426809', '2-[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(3-methoxy-3-methylazetidin-1-yl)ethan-1-one', 'AKOS033426809', '2-[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(3-methoxy-3-methylazetidin-1-yl)ethan-1-one', None]	321.099252	0.8607799999999997	positive	enamdisc	pluskal_enamine_5009_E14_id
HOYNJQIMUSCMAK-UHFFFAOYSA-N	HOYNJQIMUSCMAK	O=C(NC1(C(=O)O)CCCCC1)N1CCc2ccccc21	O=C(NC1(C(=O)O)CCCCC1)N1CCc2ccccc21	AKOS010439080	['AKOS010439080', 'Z763711006', '1-[(2,3-dihydro-1H-indole-1-carbonyl)amino]cyclohexane-1-carboxylic acid', 'AKOS010439080', '1-[(2,3-dihydro-1H-indole-1-carbonyl)amino]cyclohexane-1-carboxylic acid', None]	288.147393	2.11088	both	enamdisc	pluskal_enamine_5009_E14_id
TWDFPHQULOCHHS-UHFFFAOYSA-N	TWDFPHQULOCHHS	O=C(O)c1c(NS(=O)(=O)c2c[nH]c3ncccc23)ccc(F)c1	O=C(O)c1c(NS(=O)(=O)c2c[nH]c3ncccc23)ccc(F)c1	AKOS008809562	['AKOS008809562', 'Z763434442', '5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)benzoic acid', '5-fluoro-2-{1H-pyrrolo[2,3-b]pyridine-3-sulfonamido}benzoic acid', 'AKOS008809562', '5-fluoro-2-{1H-pyrrolo[2,3-b]pyridine-3-sulfonamido}benzoic acid', None]	335.037605	1.22925	both	enamdisc	pluskal_enamine_5009_E14_id
BBPPNFDDXISRLV-UHFFFAOYSA-N	BBPPNFDDXISRLV	CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1	CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1	Z2000398202	['Z2000398202', '7-(3,5-dimethyloxolane-2-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one', 'Z2000398202', '7-(3,5-dimethyloxolane-2-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one', None]	266.163043	0.5385000000000002	positive	enamdisc	pluskal_enamine_5009_E14_id
ZVTVRHPLXXBYRE-UHFFFAOYSA-N	ZVTVRHPLXXBYRE	Cc1nc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)ccc1	Cc1nc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)ccc1	2-(tert-butylsulfanyl)-N-[5-(6-methylpyridin-2-yl)-4H-1,2,4-triazol-3-yl]acetamide	['2-(tert-butylsulfanyl)-N-[5-(6-methylpyridin-2-yl)-4H-1,2,4-triazol-3-yl]acetamide']	305.131031	1.82998	both	enamdisc	pluskal_enamine_5009_E15_id
VZFFVHDNIAAYNP-UHFFFAOYSA-N	VZFFVHDNIAAYNP	O=C(NCc1cc(F)c(Oc2cnccc2)cc1)NCC(O)c1ccc(F)cc1	O=C(NCc1cc(F)c(Oc2cnccc2)cc1)NCC(O)c1ccc(F)cc1	Z826494548	['Z826494548', '3-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}-1-[2-(4-fluorophenyl)-2-hydroxyethyl]urea', 'Z826494548', '3-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}-1-[2-(4-fluorophenyl)-2-hydroxyethyl]urea', None]	399.139448	2.650660000000001	both	enamdisc	pluskal_enamine_5009_E15_id
TXRPQDKKVFJOAN-ZWKOTPCHSA-N	TXRPQDKKVFJOAN	Cc1nc(C2COCC2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1	Cc1nc([C@H]2COC[C@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1	rac-(3R,4R)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-methyl-4-(pyridin-3-yloxy)phenyl]methyl}oxolan-3-amine	['rac-(3R,4R)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-methyl-4-(pyridin-3-yloxy)phenyl]methyl}oxolan-3-amine']	365.185175	1.7373799999999997	both	enamdisc	pluskal_enamine_5009_E15_id
OGDNVGGZDMABAV-UHFFFAOYSA-N	OGDNVGGZDMABAV	CCN1CCCN(C(=O)Nc2c(C)n(-c3ccccc3F)nc2)CC1	CCN1CCCN(C(=O)Nc2c(C)n(-c3ccccc3F)nc2)CC1	Z1585293408	['Z1585293408', '4-ethyl-N-[1-(2-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxamide', 'Z1585293408', '4-ethyl-N-[1-(2-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxamide', None]	345.196489	2.253990000000001	positive	enamdisc	pluskal_enamine_5009_E15_id
IUJBGVUIYLNDLE-UHFFFAOYSA-N	IUJBGVUIYLNDLE	COc1cc(S(=O)(=O)NCC(C(=O)O)C(C)C)c(Cl)cc1	COc1cc(S(=O)(=O)NCC(C(=O)O)C(C)C)c(Cl)cc1	2-[(2-chloro-5-methoxybenzenesulfonamido)methyl]-3-methylbutanoic acid	['2-[(2-chloro-5-methoxybenzenesulfonamido)methyl]-3-methylbutanoic acid']	335.059421	1.4132799999999996	negative	enamdisc	pluskal_enamine_5009_E15_id
BTGCSTHBVHICKF-UHFFFAOYSA-N	BTGCSTHBVHICKF	CCc1c(F)c(N2CCN(c3ncccn3)CC2)ncn1	CCc1c(F)c(N2CCN(c3ncccn3)CC2)ncn1	4-ethyl-5-fluoro-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrimidine	['4-ethyl-5-fluoro-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrimidine']	288.149873	0.4787699999999999	positive	enamdisc	pluskal_enamine_5009_E15_id
YMXKSIYEKWIZNR-UHFFFAOYSA-N	YMXKSIYEKWIZNR	CC(C)(O)CNC(=O)c1c2ccoc2c(Cl)cc1	CC(C)(O)CNC(=O)c1c2ccoc2c(Cl)cc1	Z2956096553	['Z2956096553', '7-chloro-N-(2-hydroxy-2-methylpropyl)-1-benzofuran-4-carboxamide', 'Z2956096553', '7-chloro-N-(2-hydroxy-2-methylpropyl)-1-benzofuran-4-carboxamide', None]	267.066221	2.10377	both	enamdisc	pluskal_enamine_5009_E15_id
TYZUMVGNBDUCRT-UHFFFAOYSA-N	TYZUMVGNBDUCRT	CC(CC(=O)O)NC(=O)c1ccc(COc2ccc(F)cc2)o1	CC(CC(=O)O)NC(=O)c1ccc(COc2ccc(F)cc2)o1	AKOS026924522	['AKOS026924522', '3-({5-[(4-fluorophenoxy)methyl]furan-2-yl}formamido)butanoic acid', 'AKOS026924522', '3-({5-[(4-fluorophenoxy)methyl]furan-2-yl}formamido)butanoic acid', None]	321.101251	2.01887	both	enamdisc	pluskal_enamine_5009_E15_id
VDEGHQKJPFRQRG-UHFFFAOYSA-N	VDEGHQKJPFRQRG	O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1	O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1	Z1418843402	['Z1418843402', 'N-[(1H-indol-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide', 'Z1418843402', 'N-[(1H-indol-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide', None]	267.100777	2.14825	both	enamdisc	pluskal_enamine_5009_E16_id
PNMUTAPRQCPYRR-UHFFFAOYSA-N	PNMUTAPRQCPYRR	CN(C(=O)c1c2CCCCc2nn1C)c1c(F)ccc(F)c1	CN(C(=O)c1c2CCCCc2nn1C)c1c(F)ccc(F)c1	Z1457147799	['Z1457147799', 'N-(2,5-difluorophenyl)-N,2-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', 'Z1457147799', 'N-(2,5-difluorophenyl)-N,2-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', None]	305.133969	2.30896	positive	enamdisc	pluskal_enamine_5009_E16_id
HVWHPUVRSPUTCY-UHFFFAOYSA-N	HVWHPUVRSPUTCY	Cn1ncc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1C(F)F	Cn1ncc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1C(F)F	Z1991761237	['Z1991761237', '5-[[5-(Difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-1-benzofuran-2-carboxylic acid', '5-[5-(difluoromethyl)-1-methyl-1H-pyrazole-4-amido]-1-benzofuran-2-carboxylic acid', 'Z1991761237', '5-[5-(difluoromethyl)-1-methyl-1H-pyrazole-4-amido]-1-benzofuran-2-carboxylic acid', None]	335.071762	2.08124	negative	enamdisc	pluskal_enamine_5009_E16_id
KSJYBVAKULMKEW-UHFFFAOYSA-N	KSJYBVAKULMKEW	O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1	O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1	Z1622799420	['Z1622799420', 'N-{2-[(2-oxoimidazolidin-1-yl)methyl]phenyl}pyrrolidine-1-carboxamide', 'Z1622799420', 'N-{2-[(2-oxoimidazolidin-1-yl)methyl]phenyl}pyrrolidine-1-carboxamide', None]	288.158626	1.4041799999999998	positive	enamdisc	pluskal_enamine_5009_E16_id
WWWSWIVKYGUKOD-CQSZACIVSA-N	WWWSWIVKYGUKOD	CNC(=O)c1nc(C)c(C)c(N2CCC(NCc3nn(C)c4c3COCC4)C2)n1	CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCc3nn(C)c4c3COCC4)C2)n1	N,4,5-trimethyl-6-[(3R)-3-[({1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide	['N,4,5-trimethyl-6-[(3R)-3-[({1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide']	399.238273	-0.0811299999999977	positive	enamdisc	pluskal_enamine_5009_E16_id
JCJRGQKEVVBIMP-UHFFFAOYSA-N	JCJRGQKEVVBIMP	COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1	COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1	AKOS033046725	['AKOS033046725', 'Z1100594884', '2-cyclobutyl-N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]pyrrolidine-1-carboxamide', 'AKOS033046725', '2-cyclobutyl-N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]pyrrolidine-1-carboxamide', None]	345.205242	2.2956700000000003	positive	enamdisc	pluskal_enamine_5009_E16_id
DUTNINPPLAAAQH-UHFFFAOYSA-N	DUTNINPPLAAAQH	Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1	Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1	AKOS034116375	['AKOS034116375', '2-{[3-(3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1lambda6-thiomorpholine-1,1-dione', 'AKOS034116375', '2-{[3-(3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1lambda6-thiomorpholine-1,1-dione', None]	321.114712	0.7383899999999997	positive	enamdisc	pluskal_enamine_5009_E16_id
LGTATBYBPYZOPB-UHFFFAOYSA-N	LGTATBYBPYZOPB	CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1c(F)c(F)ccc1	CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1c(F)c(F)ccc1	Z1590300640	['Z1590300640', 'N-[1-(2,3-difluorophenyl)ethyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide', 'Z1590300640', 'N-[1-(2,3-difluorophenyl)ethyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide', None]	366.150347	1.6968899999999998	both	enamdisc	pluskal_enamine_5009_E16_id
HUCVYABXMMWGQP-UHFFFAOYSA-N	HUCVYABXMMWGQP	O=C(CCNC(=O)N1CCC(N2CCCC2)C1)N1CCN(c2ccccc2)CC1	O=C(CCNC(=O)N1CCC(N2CCCC2)C1)N1CCN(c2ccccc2)CC1	Z1055556134	"['Z1055556134', ""N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3'-bipyrrolidine]-1'-carboxamide"", 'Z1055556134', ""N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3'-bipyrrolidine]-1'-carboxamide"", None]"	399.263425	1.2243900000000016	positive	enamdisc	pluskal_enamine_5009_E17_id
OCEWWAKODIWJGF-UHFFFAOYSA-N	OCEWWAKODIWJGF	O=C1NCCCCC1NC(=O)N1CCc2c(cccc2F)C1	O=C1NCCCCC1NC(=O)N1CCc2c(cccc2F)C1	Z1521600197	['Z1521600197', '5-fluoro-N-(2-oxoazepan-3-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z1521600197', '5-fluoro-N-(2-oxoazepan-3-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	305.153955	1.4526799999999995	positive	enamdisc	pluskal_enamine_5009_E17_id
NWKQZMJGJYILBE-UHFFFAOYSA-N	NWKQZMJGJYILBE	COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1	COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1	Z1247867602	['Z1247867602', 'N-[3-(5-chloro-2-methoxyphenyl)-1H-pyrazol-5-yl]-2-(oxolan-3-yl)acetamide', 'Z1247867602', 'N-[3-(5-chloro-2-methoxyphenyl)-1H-pyrazol-5-yl]-2-(oxolan-3-yl)acetamide', None]	335.103669	1.8807599999999995	both	enamdisc	pluskal_enamine_5009_E17_id
FCWJNALAQDYXAR-UHFFFAOYSA-N	FCWJNALAQDYXAR	CC(C)C(NCc1c(Cl)c(O)ccc1)c1nc(C2CC2)no1	CC(C)C(NCc1c(Cl)c(O)ccc1)c1nc(C2CC2)no1	2-chloro-3-({[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino}methyl)phenol	['2-chloro-3-({[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino}methyl)phenol']	321.124405	3.166360000000002	positive	enamdisc	pluskal_enamine_5009_E17_id
VKGFKMRCBHWAAW-UHFFFAOYSA-N	VKGFKMRCBHWAAW	CC1COCCN1CCNC(=O)c1cn2ccccc2n1	CC1COCCN1CCNC(=O)c1cn2ccccc2n1	Z1129187701	['Z1129187701', 'N-[2-(3-methylmorpholin-4-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide', 'Z1129187701', 'N-[2-(3-methylmorpholin-4-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide', None]	288.158626	0.5158799999999999	positive	enamdisc	pluskal_enamine_5009_E17_id
WARPBCDRZBQHFW-UHFFFAOYSA-N	WARPBCDRZBQHFW	CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1	CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1	Z1882414749	['Z1882414749', '1-[1-(1,3-dimethyl-1H-pyrazol-5-yl)piperidin-3-yl]-3-(1-propyl-1H-pyrazol-5-yl)urea', 'Z1882414749', '1-[1-(1,3-dimethyl-1H-pyrazol-5-yl)piperidin-3-yl]-3-(1-propyl-1H-pyrazol-5-yl)urea', None]	345.227708	1.30959	both	enamdisc	pluskal_enamine_5009_E17_id
DQGBDAUAARFDBV-UHFFFAOYSA-N	DQGBDAUAARFDBV	CCCN(CC(=O)O)C(=O)c1cnc2COCCn12	CCCN(CC(=O)O)C(=O)c1cnc2COCCn12	Z2596737964	['Z2596737964', '2-(1-{5H,6H,8H-imidazo[2,1-c][1,4]oxazin-3-yl}-N-propylformamido)acetic acid', 'Z2596737964', '2-(1-{5H,6H,8H-imidazo[2,1-c][1,4]oxazin-3-yl}-N-propylformamido)acetic acid', None]	267.121906	0.2406799999999997	both	enamdisc	pluskal_enamine_5009_E17_id
TXPKNFADZROTJH-UHFFFAOYSA-N	TXPKNFADZROTJH	Cc1c(C)oc(-c2cc(NC(=O)c3cn(C4CCNCC4)nn3)ccc2)n1	Cc1c(C)oc(-c2cc(NC(=O)c3cn(C4CCNCC4)nn3)ccc2)n1	Z2435423407	['Z2435423407', 'N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide', 'Z2435423407', 'N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide', None]	366.180424	1.80198	positive	enamdisc	pluskal_enamine_5009_E17_id
QXCGUTSEKJZWJD-UHFFFAOYSA-N	QXCGUTSEKJZWJD	CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1	CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1	Z2440713289	['Z2440713289', '3-(4-methoxyphenyl)-N-methyl-N-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxamide', 'Z2440713289', '3-(4-methoxyphenyl)-N-methyl-N-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxamide', None]	288.158626	0.47956	positive	enamdisc	pluskal_enamine_5009_E18_id
FWARWEZLGANPJW-YUZWYKEKSA-N	FWARWEZLGANPJW	O=C(CCCc1c[nH]c2ccccc12)NC1CC(Cn2ccnc2)CC1O	O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O	Z3687055401	['Z3687055401', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-4-(1H-indol-3-yl)butanamide', 'Z3687055401', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]-4-(1H-indol-3-yl)butanamide', None]	366.205576	2.15987	both	enamdisc	pluskal_enamine_5009_E18_id
ULGZIYXJJIHMNJ-UHFFFAOYSA-N	ULGZIYXJJIHMNJ	O=C(COc1cc2ccccc2cc1)NCCc1cc(O)ccc1	O=C(COc1cc2ccccc2cc1)NCCc1cc(O)ccc1	N-[2-(3-hydroxyphenyl)ethyl]-2-(naphthalen-2-yloxy)acetamide	['N-[2-(3-hydroxyphenyl)ethyl]-2-(naphthalen-2-yloxy)acetamide']	321.136493	1.87515	both	enamdisc	pluskal_enamine_5009_E18_id
AEYBRDRJRPSAIR-UHFFFAOYSA-N	AEYBRDRJRPSAIR	NS(=O)(=O)CC1CCCN1C(=O)NC1C2Cc3ccccc3C21	NS(=O)(=O)CC1CCCN1C(=O)NC1C2Cc3ccccc3C21	AKOS031675264	['AKOS031675264', 'Z2000056120', 'N-{1H,1aH,6H,6aH-cyclopropa[a]inden-1-yl}-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide', 'AKOS031675264', 'N-{1H,1aH,6H,6aH-cyclopropa[a]inden-1-yl}-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide', None]	335.130363	0.6777800000000012	both	enamdisc	pluskal_enamine_5009_E18_id
DESLKYUAOIYUCF-UHFFFAOYSA-N	DESLKYUAOIYUCF	OCCC1COCCN1Cc1nn(-c2cc(F)ccc2)cc1	OCCC1COCCN1Cc1nn(-c2cc(F)ccc2)cc1	AKOS033427918	['AKOS033427918', '2-(4-{[1-(3-fluorophenyl)-1H-pyrazol-3-yl]methyl}morpholin-3-yl)ethan-1-ol', 'AKOS033427918', '2-(4-{[1-(3-fluorophenyl)-1H-pyrazol-3-yl]methyl}morpholin-3-yl)ethan-1-ol', None]	305.153955	1.3498799999999995	positive	enamdisc	pluskal_enamine_5009_E18_id
XLIQTWGEBDOGAU-DJBFQZMMSA-N	XLIQTWGEBDOGAU	Cc1noc(NC(=O)NCC2CC3COCC3O2)c1	Cc1noc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)c1	rac-1-{[(3aR,6aR)-hexahydrofuro[2,3-c]furan-2-yl]methyl}-3-(3-methyl-1,2-oxazol-5-yl)urea	['rac-1-{[(3aR,6aR)-hexahydrofuro[2,3-c]furan-2-yl]methyl}-3-(3-methyl-1,2-oxazol-5-yl)urea']	267.121906	0.4730999999999994	both	enamdisc	pluskal_enamine_5009_E18_id
ZKPJIAWXWKUNQG-UHFFFAOYSA-N	ZKPJIAWXWKUNQG	CCN(CC)S(=O)(=O)c1cc2c(cc1)N(C(=O)c1cc3c(cc1)OCC3)CC2	CCN(CC)S(=O)(=O)c1cc2c(cc1)N(C(=O)c1cc3c(cc1)OCC3)CC2	Z338548466	['Z338548466', '1-(2,3-dihydro-1-benzofuran-5-carbonyl)-N,N-diethyl-2,3-dihydro-1H-indole-5-sulfonamide', 'Z338548466', '1-(2,3-dihydro-1-benzofuran-5-carbonyl)-N,N-diethyl-2,3-dihydro-1H-indole-5-sulfonamide', None]	400.145678	1.7397400000000005	positive	enamdisc	pluskal_enamine_5009_E18_id
QSPPNDQLUDJWPN-UHFFFAOYSA-N	QSPPNDQLUDJWPN	NC(=O)C1CCCN(S(=O)(=O)c2c(Cl)cc(C(=O)O)cc2)C1	NC(=O)C1CCCN(S(=O)(=O)c2c(Cl)cc(C(=O)O)cc2)C1	Z1682101520	['Z1682101520', '4-[(3-carbamoylpiperidin-1-yl)sulfonyl]-3-chlorobenzoic acid', 'Z1682101520', '4-[(3-carbamoylpiperidin-1-yl)sulfonyl]-3-chlorobenzoic acid', None]	346.03902	0.7614800000000002	both	enamdisc	pluskal_enamine_5009_E18_id
SMBDXSASTJJTQH-UHFFFAOYSA-N	SMBDXSASTJJTQH	O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1ncc(F)cc1	O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1ncc(F)cc1	Z1651490076	['Z1651490076', 'N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-fluoropyridine-2-carboxamide', 'Z1651490076', 'N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-fluoropyridine-2-carboxamide', None]	346.063282	2.40716	missing	enamdisc	pluskal_enamine_5009_E19_id
BMCREEAYZHYRDE-UHFFFAOYSA-N	BMCREEAYZHYRDE	Cc1c(F)cc(C(=O)N2CCN(C(=O)NC3CC3)CC2)cc1	Cc1c(F)cc(C(=O)N2CCN(C(=O)NC3CC3)CC2)cc1	N-cyclopropyl-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide	['N-cyclopropyl-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide']	305.153955	1.6545	positive	enamdisc	pluskal_enamine_5009_E19_id
BJMZQTOIFSKFKI-UHFFFAOYSA-N	BJMZQTOIFSKFKI	CC1(C(=O)N2CCc3cc(F)c(C(=O)O)cc3C2)CCCOC1	CC1(C(=O)N2CCc3cc(F)c(C(=O)O)cc3C2)CCCOC1	Z3216017662	['Z3216017662', '6-fluoro-2-(3-methyloxane-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid', 'Z3216017662', '6-fluoro-2-(3-methyloxane-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid', None]	321.137636	2.06117	both	enamdisc	pluskal_enamine_5009_E19_id
MCTPQZCWYCTXMD-UHFFFAOYSA-N	MCTPQZCWYCTXMD	COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1	COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1	Z1071050630	['Z1071050630', 'N-[(1H-1,3-benzodiazol-5-yl)methyl]-1-(2-methoxyethyl)piperidin-4-amine', 'Z1071050630', 'N-[(1H-1,3-benzodiazol-5-yl)methyl]-1-(2-methoxyethyl)piperidin-4-amine', None]	288.195011	1.2801699999999996	both	enamdisc	pluskal_enamine_5009_E19_id
XTNJKUKVTSOAGL-UHFFFAOYSA-N	XTNJKUKVTSOAGL	Cc1cc(C(=O)NCC2CCCOC2)nn1-c1c(F)cc(F)cc1	Cc1cc(C(=O)NCC2CCCOC2)nn1-c1c(F)cc(F)cc1	Z1497758467	['Z1497758467', '1-(2,4-difluorophenyl)-5-methyl-N-[(oxan-3-yl)methyl]-1H-pyrazole-3-carboxamide', 'Z1497758467', '1-(2,4-difluorophenyl)-5-methyl-N-[(oxan-3-yl)methyl]-1H-pyrazole-3-carboxamide', None]	335.144533	2.3158900000000004	positive	enamdisc	pluskal_enamine_5009_E19_id
XKEDBZKYBSDNDU-UHFFFAOYSA-N	XKEDBZKYBSDNDU	CCc1c(C(=O)N(C)CC2(O)CCOCC2)cco1	CCc1c(C(=O)N(C)CC2(O)CCOCC2)cco1	Z1964361459	['Z1964361459', '2-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-3-carboxamide', 'Z1964361459', '2-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-3-carboxamide', None]	267.147058	1.34608	positive	enamdisc	pluskal_enamine_5009_E19_id
BIXQBFHFNVZCFS-UHFFFAOYSA-N	BIXQBFHFNVZCFS	CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1	CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1	Z1187928427	['Z1187928427', 'N-ethyl-6-({[3-(piperidine-1-carbonyl)phenyl]methyl}amino)pyridine-3-carboxamide', 'Z1187928427', 'N-ethyl-6-({[3-(piperidine-1-carbonyl)phenyl]methyl}amino)pyridine-3-carboxamide', None]	366.205576	2.52476	both	enamdisc	pluskal_enamine_5009_E19_id
USFURWSBJXRMHZ-UHFFFAOYSA-N	USFURWSBJXRMHZ	CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1	CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1	Z1390194780	['Z1390194780', '3-(2-fluorophenyl)-N-{1-[3-(methylsulfamoyl)phenyl]ethyl}-1H-pyrazole-4-carboxamide', 'Z1390194780', '3-(2-fluorophenyl)-N-{1-[3-(methylsulfamoyl)phenyl]ethyl}-1H-pyrazole-4-carboxamide', None]	402.11619	2.01745	both	enamdisc	pluskal_enamine_5009_E19_id
UTLIRHOQCZFTRA-UHFFFAOYSA-N	UTLIRHOQCZFTRA	Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1	Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1	Z1311168399	['Z1311168399', '3-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide', 'Z1311168399', '3-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide', None]	335.145676	1.6782900000000005	both	enamdisc	pluskal_enamine_5009_E20_id
JBLZWJCKPDQCNX-UHFFFAOYSA-N	JBLZWJCKPDQCNX	CC(C)n1cnc2c(NCc3ccccc3)ncnc21	CC(C)n1cnc2c(NCc3ccccc3)ncnc21	111853-20-4	"['111853-20-4' 'N-benzyl-9-isopropyl-9H-purin-6-amine'
 '9H-Purin-6-amine, 9-(1-methylethyl)-N-(phenylmethyl)-'
 'N-benzyl-9-propan-2-ylpurin-6-amine' 'CHEMBL85015'
 'N-benzyl-9-(propan-2-yl)-9H-purin-6-amine' 'purine deriv. 9'
 'SCHEMBL754120' 'BDBM10641' 'DTXSID10444118'
 '6-(benzylamino)-9-isopropylpurine' 'PD184099' 'Z2181857950']"	267.148396	2.1555600000000004	positive	enamdisc	pluskal_enamine_5009_E20_id
OOSAKZDAQWKOKA-UHFFFAOYSA-N	OOSAKZDAQWKOKA	COC(=O)C(C)(C)CS(=O)(=O)N1CC(C)CCCC1C	COC(=O)C(C)(C)CS(=O)(=O)N1CC(C)CCCC1C	methyl 3-[(2,6-dimethylazepan-1-yl)sulfonyl]-2,2-dimethylpropanoate	['methyl 3-[(2,6-dimethylazepan-1-yl)sulfonyl]-2,2-dimethylpropanoate']	305.166079	2.0259	positive	enamdisc	pluskal_enamine_5009_E20_id
RRAWFGWKQILAJG-UHFFFAOYSA-N	RRAWFGWKQILAJG	O=C(c1ccccc1)N1CCCN(c2c3cc[nH]c3ncn2)CC1	O=C(c1ccccc1)N1CCCN(c2c3cc[nH]c3ncn2)CC1	Z1039070218	['Z1039070218', '1-benzoyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepane', 'Z1039070218', '1-benzoyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepane', None]	321.15896	1.4466599999999998	both	enamdisc	pluskal_enamine_5009_E20_id
KPFRTGWHARJTSU-UHFFFAOYSA-N	KPFRTGWHARJTSU	COc1c(C(=O)NC2CCN(Cc3ccccc3)C2=O)cc(S(C)(=O)=O)cc1	COc1c(C(=O)NC2CCN(Cc3ccccc3)C2=O)cc(S(C)(=O)=O)cc1	Z1545422015	['Z1545422015', 'N-(1-benzyl-2-oxopyrrolidin-3-yl)-5-methanesulfonyl-2-methoxybenzamide', 'Z1545422015', 'N-(1-benzyl-2-oxopyrrolidin-3-yl)-5-methanesulfonyl-2-methoxybenzamide', None]	402.124943	0.9497599999999996	both	enamdisc	pluskal_enamine_5009_E20_id
AVCDGVYODGUTOH-UHFFFAOYSA-N	AVCDGVYODGUTOH	Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1	Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1	AKOS033221813	['AKOS033221813', 'Z1269955521', '5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2-(4-methylphenyl)-2,3-dihydro-1H-pyrazol-3-one', 'AKOS033221813', '5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2-(4-methylphenyl)-2,3-dihydro-1H-pyrazol-3-one', None]	367.16444	2.676280000000001	both	enamdisc	pluskal_enamine_5009_E20_id
HZCGUIZYGGTLBU-UHFFFAOYSA-N	HZCGUIZYGGTLBU	O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1	O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1	CHEMBL4990983	['CHEMBL4990983', 'Z2948771423', 'N-[(1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-1-yl]acetamide', 'CHEMBL4990983', 'N-[(1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-1-yl]acetamide', None]	346.071131	1.52866	both	enamdisc	pluskal_enamine_5009_E20_id
ZITZOQZKZXIASW-UHFFFAOYSA-N	ZITZOQZKZXIASW	CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1	CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1	AKOS034104319	['AKOS034104319', 'Z2968154776', '(1-{2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl}piperidin-4-yl)methanol', 'AKOS034104319', '(1-{2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl}piperidin-4-yl)methanol', None]	288.195011	1.5859699999999997	positive	enamdisc	pluskal_enamine_5009_E20_id
WXRKCTRYFVWRSE-UHFFFAOYSA-N	WXRKCTRYFVWRSE	O=C(O)COC1CCN(S(=O)(=O)c2cocc2)CC1	O=C(O)COC1CCN(S(=O)(=O)c2cocc2)CC1	Z2066041542	['Z2066041542', '2-{[1-(furan-3-sulfonyl)piperidin-4-yl]oxy}acetic acid', 'Z2066041542', '2-{[1-(furan-3-sulfonyl)piperidin-4-yl]oxy}acetic acid', None]	289.062008	0.4258900000000003	negative	enamdisc	pluskal_enamine_5009_E21_id
IBYDPABXIQROEC-UHFFFAOYSA-N	IBYDPABXIQROEC	CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1	CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1	Z2159833558	['Z2159833558', '5-[3-(2,2-dimethylpropyl)-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-3-{imidazo[1,2-a]pyrazin-3-yl}-1,2,4-oxadiazole', 'Z2159833558', '5-[3-(2,2-dimethylpropyl)-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-3-{imidazo[1,2-a]pyrazin-3-yl}-1,2,4-oxadiazole', None]	403.175673	2.621410000000001	positive	enamdisc	pluskal_enamine_5009_E21_id
GUPLFNFPLUQXMK-UHFFFAOYSA-N	GUPLFNFPLUQXMK	O=C(O)Cc1csc(CNC(=O)C2CCCC2)n1	O=C(O)Cc1csc(CNC(=O)C2CCCC2)n1	Z2754552232	['Z2754552232', '2-{2-[(cyclopentylformamido)methyl]-1,3-thiazol-4-yl}acetic acid', 'Z2754552232', '2-{2-[(cyclopentylformamido)methyl]-1,3-thiazol-4-yl}acetic acid', None]	268.088163	1.46718	positive	enamdisc	pluskal_enamine_5009_E21_id
PPTIXCXYNXMZHV-UHFFFAOYSA-N	PPTIXCXYNXMZHV	Cc1cc2c(cc1)c(Cn1nnnc1CCc1ccccc1)cc(=O)o2	Cc1cc2c(cc1)c(Cn1nnnc1CCc1ccccc1)cc(=O)o2	Z1155010144	['Z1155010144', '7-methyl-4-{[5-(2-phenylethyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}-2H-chromen-2-one', 'Z1155010144', '7-methyl-4-{[5-(2-phenylethyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}-2H-chromen-2-one', None]	346.142976	3.174050000000002	positive	enamdisc	pluskal_enamine_5009_E21_id
FJEVQIGXOVBKCK-UHFFFAOYSA-N	FJEVQIGXOVBKCK	COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1	COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1	Z2219277626	['Z2219277626', '4-{[(2-methoxycyclohexyl)formamido]methyl}-N-(pyridin-4-yl)benzamide', 'Z2219277626', '4-{[(2-methoxycyclohexyl)formamido]methyl}-N-(pyridin-4-yl)benzamide', None]	367.189592	2.6652700000000014	both	enamdisc	pluskal_enamine_5009_E21_id
AXBHKYMEMVIYSZ-UHFFFAOYSA-N	AXBHKYMEMVIYSZ	CN1CCC(N2CCC(NC(=O)c3cn(C)cn3)CC2)C1=O	CN1CCC(N2CCC(NC(=O)c3cn(C)cn3)CC2)C1=O	AKOS031940715	['AKOS031940715', 'Z2226644014', '1-methyl-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]-1H-imidazole-4-carboxamide', 'AKOS031940715', '1-methyl-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]-1H-imidazole-4-carboxamide', None]	305.185175	-0.2097099999999987	positive	enamdisc	pluskal_enamine_5009_E21_id
AASPJVSSGHFYEZ-UHFFFAOYSA-N	AASPJVSSGHFYEZ	O=C(Cc1c2ccccc2n[nH]1)Nc1n[nH]c(C2CC3CCC2C3)c1	O=C(Cc1c2ccccc2n[nH]1)Nc1n[nH]c(C2CC3CCC2C3)c1	AKOS030855675	['AKOS030855675', 'N-(5-{bicyclo[2.2.1]heptan-2-yl}-1H-pyrazol-3-yl)-2-(1H-indazol-3-yl)acetamide', 'AKOS030855675', 'N-(5-{bicyclo[2.2.1]heptan-2-yl}-1H-pyrazol-3-yl)-2-(1H-indazol-3-yl)acetamide', None]	335.17461	2.45235	both	enamdisc	pluskal_enamine_5009_E21_id
UHHHZMZSJAKUKR-UHFFFAOYSA-N	UHHHZMZSJAKUKR	CN(CC(F)(F)F)C(=O)N1CCCC(C(=O)NCC2CC2)C1	CN(CC(F)(F)F)C(=O)N1CCCC(C(=O)NCC2CC2)C1	Z2000490662	['Z2000490662', 'N3-(cyclopropylmethyl)-N1-methyl-N1-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide', 'Z2000490662', 'N3-(cyclopropylmethyl)-N1-methyl-N1-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide', None]	321.166412	1.8387	positive	enamdisc	pluskal_enamine_5009_E21_id
AYSWCEDDRDWITA-UHFFFAOYSA-N	AYSWCEDDRDWITA	Cc1cc(C(=O)NCC2CC2)c(S(N)(=O)=O)cc1	Cc1cc(C(=O)NCC2CC2)c(S(N)(=O)=O)cc1	Z1263600806	['Z1263600806', 'N-(cyclopropylmethyl)-5-methyl-2-sulfamoylbenzamide', 'Z1263600806', 'N-(cyclopropylmethyl)-5-methyl-2-sulfamoylbenzamide', None]	268.088163	0.5647899999999998	both	enamdisc	pluskal_enamine_5009_E22_id
QHHUAQGLFDPEHL-UHFFFAOYSA-N	QHHUAQGLFDPEHL	O=C(NCc1cc(Cn2cnc3ccccc32)ccc1)NC1CCN2CCCC2C1	O=C(NCc1cc(Cn2cnc3ccccc32)ccc1)NC1CCN2CCCC2C1	Z977132282	['Z977132282', '1-({3-[(1H-1,3-benzodiazol-1-yl)methyl]phenyl}methyl)-3-(octahydroindolizin-7-yl)urea', 'Z977132282', '1-({3-[(1H-1,3-benzodiazol-1-yl)methyl]phenyl}methyl)-3-(octahydroindolizin-7-yl)urea', None]	403.237211	2.972760000000002	both	enamdisc	pluskal_enamine_5009_E22_id
FYCXEMFOOXRFKP-UHFFFAOYSA-N	FYCXEMFOOXRFKP	CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1	CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1	AKOS033637756	"['AKOS033637756' 'Z1870618181'
 'N-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyloxolane-3-carboxamide']"	306.083827	2.5520700000000005	both	enamdisc	pluskal_enamine_5009_E22_id
QWCAWANXJXEAFH-UHFFFAOYSA-N	QWCAWANXJXEAFH	O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCn2cncc2C1	O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCn2cncc2C1	Z2182184980	['Z2182184980', 'N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carboxamide', 'Z2182184980', 'N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carboxamide', None]	367.200825	2.0704700000000003	both	enamdisc	pluskal_enamine_5009_E22_id
FAGAGHXYOKVQTJ-UHFFFAOYSA-N	FAGAGHXYOKVQTJ	CC(C)Oc1c(NC(=O)N2C3CCC2CC(CCF)C3)ccnc1	CC(C)Oc1c(NC(=O)N2C3CCC2CC(CCF)C3)ccnc1	Z2957259812	['Z2957259812', '3-(2-fluoroethyl)-N-[3-(propan-2-yloxy)pyridin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide', 'Z2957259812', '3-(2-fluoroethyl)-N-[3-(propan-2-yloxy)pyridin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide', None]	335.200905	3.160280000000002	positive	enamdisc	pluskal_enamine_5009_E22_id
JNVRQXRHQLASCQ-UHFFFAOYSA-N	JNVRQXRHQLASCQ	O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1	O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1	AKOS034090932	['AKOS034090932', 'Z2953938926', '2-{2-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-[(3,5-difluorophenyl)methyl]acetamide', 'AKOS034090932', '2-{2-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-[(3,5-difluorophenyl)methyl]acetamide', None]	346.160518	2.0065699999999995	both	enamdisc	pluskal_enamine_5009_E22_id
FUNJNTQGSHLXBF-UHFFFAOYSA-N	FUNJNTQGSHLXBF	COc1c(F)cc(Cn2nnc3c(cnn3C)c2=O)cc1	COc1c(F)cc(Cn2nnc3c(cnn3C)c2=O)cc1	Z1376354245	['Z1376354245', '3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one', 'Z1376354245', '3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one', None]	289.097503	0.6753499999999999	missing	enamdisc	pluskal_enamine_5009_E22_id
JEHMNIROAXWJGR-QZTJIDSGSA-N	JEHMNIROAXWJGR	NC1c2ccccc2CC1NC(=O)C1(c2cnccc2)CCCC1	N[C@@H]1c2ccccc2C[C@H]1NC(=O)C1(c2cnccc2)CCCC1	N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(pyridin-3-yl)cyclopentane-1-carboxamide	['N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(pyridin-3-yl)cyclopentane-1-carboxamide']	321.184112	2.4701700000000004	positive	enamdisc	pluskal_enamine_5009_E22_id
XBRFVWUCLAYBTP-UHFFFAOYSA-N	XBRFVWUCLAYBTP	COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1	COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1	Z126468604	['Z126468604', 'methyl 5-({4-[1-(carbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl}sulfonyl)thiophene-3-carboxylate', 'Z126468604', 'methyl 5-({4-[1-(carbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl}sulfonyl)thiophene-3-carboxylate', None]	404.082426	-0.7383199999999976	both	enamdisc	pluskal_enamine_5009_F3_id
ZOZGDBJKKMAETL-UHFFFAOYSA-N	ZOZGDBJKKMAETL	O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1	O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1	AKOS015032625	['AKOS015032625', 'Z1267819184', 'N-[(1H-imidazol-4-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide', 'AKOS015032625', 'N-[(1H-imidazol-4-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide', None]	268.096026	1.50526	both	enamdisc	pluskal_enamine_5009_F3_id
CNBRTXXMJLDJCW-UHFFFAOYSA-N	CNBRTXXMJLDJCW	CN1CCN(C(=O)c2nc3ccccc3c(Cl)c2)CC1	CN1CCN(C(=O)c2nc3ccccc3c(Cl)c2)CC1	AKOS012681865	['AKOS012681865', 'Z1134171548', '(4-chloroquinolin-2-yl)-(4-methylpiperazin-1-yl)methanone', '4-chloro-2-(4-methylpiperazine-1-carbonyl)quinoline', 'AKOS012681865', '4-chloro-2-(4-methylpiperazine-1-carbonyl)quinoline', None]	289.09819	1.7926699999999998	positive	enamdisc	pluskal_enamine_5009_F3_id
SEQRMYGEPFFMBM-UHFFFAOYSA-N	SEQRMYGEPFFMBM	O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1	O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1	Z1165339852	['Z1165339852', '1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(piperidin-4-yloxy)ethan-1-one', 'Z1165339852', '1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(piperidin-4-yloxy)ethan-1-one', None]	321.185255	0.8622900000000002	positive	enamdisc	pluskal_enamine_5009_F3_id
YKDKSGPMXRVONM-UHFFFAOYSA-N	YKDKSGPMXRVONM	O=C(NC1CC1)C1CCCN1C(=O)NCc1cn(Cc2ccccc2)nc1	O=C(NC1CC1)C1CCCN1C(=O)NCc1cn(Cc2ccccc2)nc1	Z533551972	['Z533551972', 'N1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-N2-cyclopropylpyrrolidine-1,2-dicarboxamide', 'Z533551972', 'N1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-N2-cyclopropylpyrrolidine-1,2-dicarboxamide', None]	367.200825	1.7745799999999992	both	enamdisc	pluskal_enamine_5009_F3_id
IFFOCUFGPAYQHS-UHFFFAOYSA-N	IFFOCUFGPAYQHS	CC(C)c1cc(C(=O)NCC2(N3CCCCC3)CCOCC2)no1	CC(C)c1cc(C(=O)NCC2(N3CCCCC3)CCOCC2)no1	Z1549826036	['Z1549826036', 'N-{[4-(piperidin-1-yl)oxan-4-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide', 'Z1549826036', 'N-{[4-(piperidin-1-yl)oxan-4-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide', None]	335.220892	2.45348	positive	enamdisc	pluskal_enamine_5009_F3_id
QQRHGMGXOYDNNN-UHFFFAOYSA-N	QQRHGMGXOYDNNN	O=C(Cn1ncc2c1cccn2)N1CCC2(CC1)CC2(F)F	O=C(Cn1ncc2c1cccn2)N1CCC2(CC1)CC2(F)F	Z3216001999	['Z3216001999', '1-{1,1-difluoro-6-azaspiro[2.5]octan-6-yl}-2-{1H-pyrazolo[4,3-b]pyridin-1-yl}ethan-1-one', 'Z3216001999', '1-{1,1-difluoro-6-azaspiro[2.5]octan-6-yl}-2-{1H-pyrazolo[4,3-b]pyridin-1-yl}ethan-1-one', None]	306.129218	1.65068	positive	enamdisc	pluskal_enamine_5009_F3_id
UIKBLNIWHRWFTM-UHFFFAOYSA-N	UIKBLNIWHRWFTM	Cc1nc2cc(F)cc(C(=O)NC(C)CN3CCOCC3)c2nc1C	Cc1nc2cc(F)cc(C(=O)NC(C)CN3CCOCC3)c2nc1C	7-fluoro-2,3-dimethyl-N-[1-(morpholin-4-yl)propan-2-yl]quinoxaline-5-carboxamide	['7-fluoro-2,3-dimethyl-N-[1-(morpholin-4-yl)propan-2-yl]quinoxaline-5-carboxamide']	346.180504	1.24369	positive	enamdisc	pluskal_enamine_5009_F3_id
DVRMCCANLGVZKD-UHFFFAOYSA-N	DVRMCCANLGVZKD	Cc1cc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)ccc1	Cc1cc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)ccc1	Z2011147843	['Z2011147843', '2-{[methyl(oxan-4-yl)carbamoyl]amino}-2-(3-methylphenyl)acetic acid', 'Z2011147843', '2-{[methyl(oxan-4-yl)carbamoyl]amino}-2-(3-methylphenyl)acetic acid', None]	306.157957	1.8317	both	enamdisc	pluskal_enamine_5009_F4_id
UVJMEEYUDVULJV-UHFFFAOYSA-N	UVJMEEYUDVULJV	N#Cc1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)ccc1	N#Cc1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)ccc1	Z286367232	['Z286367232', '3-(3-cyanobenzenesulfonamido)-3-(thiophen-3-yl)propanoic acid', 'Z286367232', '3-(3-cyanobenzenesulfonamido)-3-(thiophen-3-yl)propanoic acid', None]	336.023849	1.89665	negative	enamdisc	pluskal_enamine_5009_F4_id
BYYYYQOHDAUADA-UHFFFAOYSA-N	BYYYYQOHDAUADA	Cc1cn2c(CN(C)C(=O)c3c[nH]nc3)c(C)nc2s1	Cc1cn2c(CN(C)C(=O)c3c[nH]nc3)c(C)nc2s1	Z1533304533	['Z1533304533', 'N-({2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-methyl-1H-pyrazole-4-carboxamide', 'Z1533304533', 'N-({2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-methyl-1H-pyrazole-4-carboxamide', None]	289.099731	1.57489	both	enamdisc	pluskal_enamine_5009_F4_id
XDFWDMSWEIEWNJ-UHFFFAOYSA-N	XDFWDMSWEIEWNJ	Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1	Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1	Z1955874693	['Z1955874693', 'N-[5-methyl-4-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyrazine-8-carboxamide', 'Z1955874693', 'N-[5-methyl-4-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyrazine-8-carboxamide', None]	404.105545	1.7786399999999996	both	enamdisc	pluskal_enamine_5009_F4_id
JKVPXHXDLZRFSA-UHFFFAOYSA-N	JKVPXHXDLZRFSA	CC(=O)N1Cc2c(cc(NS(=O)(=O)c3cc(Cl)cc(F)c3)cc2)C1	CC(=O)N1Cc2c(cc(NS(=O)(=O)c3cc(Cl)cc(F)c3)cc2)C1	Z1517041262	['Z1517041262', 'N-(2-acetyl-2,3-dihydro-1H-isoindol-5-yl)-3-chloro-5-fluorobenzene-1-sulfonamide', 'Z1517041262', 'N-(2-acetyl-2,3-dihydro-1H-isoindol-5-yl)-3-chloro-5-fluorobenzene-1-sulfonamide', None]	368.039769	2.543960000000001	both	enamdisc	pluskal_enamine_5009_F4_id
QLGFFSQMNANOAP-UHFFFAOYSA-N	QLGFFSQMNANOAP	COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1	COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1	AKOS010995358	['AKOS010995358', '4-chloro-2-methoxy-N-piperidin-4-ylbenzamide', 'Z851801336', '4-chloro-2-methoxy-N-(piperidin-4-yl)benzamide', 'AKOS010995358', '4-chloro-2-methoxy-N-(piperidin-4-yl)benzamide', None]	268.097855	1.3132800000000002	positive	enamdisc	pluskal_enamine_5009_F4_id
CDYRRQVTXWRJMF-UHFFFAOYSA-N	CDYRRQVTXWRJMF	CC(=O)NC1(C(=O)Nc2ncc(N3CCOCC3)cc2)CCCCC1	CC(=O)NC1(C(=O)Nc2ncc(N3CCOCC3)cc2)CCCCC1	Z762874872	['Z762874872', '1-acetamido-N-(5-morpholin-4-ylpyridin-2-yl)cyclohexane-1-carboxamide', '1-acetamido-N-[5-(morpholin-4-yl)pyridin-2-yl]cyclohexane-1-carboxamide', 'Z762874872', '1-acetamido-N-[5-(morpholin-4-yl)pyridin-2-yl]cyclohexane-1-carboxamide', None]	346.200491	0.9344799999999996	both	enamdisc	pluskal_enamine_5009_F4_id
YYCXLGJAKYRDAJ-UHFFFAOYSA-N	YYCXLGJAKYRDAJ	CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1	CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1	1-(4-ethylpiperazin-1-yl)-2-[1-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]ethan-1-one	['1-(4-ethylpiperazin-1-yl)-2-[1-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]ethan-1-one']	321.227708	-0.399909999999998	positive	enamdisc	pluskal_enamine_5009_F4_id
SWEIKSJKAUQOLA-UHFFFAOYSA-N	SWEIKSJKAUQOLA	COc1ccccc1N1CCN(C(=O)NC2CCCCNC2=O)CC1	COc1ccccc1N1CCN(C(=O)NC2CCCCNC2=O)CC1	Z505738900	['Z505738900', '4-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)piperazine-1-carboxamide', 'Z505738900', '4-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)piperazine-1-carboxamide', None]	346.200491	0.3524800000000008	positive	enamdisc	pluskal_enamine_5009_F5_id
XPOJKJKMECSGJU-UHFFFAOYSA-N	XPOJKJKMECSGJU	CN(C)Cc1nc(C(C)(C)NC(=O)c2cc3c(cc(Br)cc3)[nH]2)no1	CN(C)Cc1nc(C(C)(C)NC(=O)c2cc3c(cc(Br)cc3)[nH]2)no1	Z1001798308	['Z1001798308', '6-bromo-N-(2-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}propan-2-yl)-1H-indole-2-carboxamide', 'Z1001798308', '6-bromo-N-(2-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}propan-2-yl)-1H-indole-2-carboxamide', None]	405.080037	2.44755	both	enamdisc	pluskal_enamine_5009_F5_id
UGBKYQFVAWXWRQ-UHFFFAOYSA-N	UGBKYQFVAWXWRQ	O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2	O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2	AKOS033938073	['AKOS033938073', 'Z2528671271', '1-(3,4-dihydro-1H-2-benzopyran-8-carbonyl)piperidine-2-carboxylic acid', 'AKOS033938073', '1-(3,4-dihydro-1H-2-benzopyran-8-carbonyl)piperidine-2-carboxylic acid', None]	289.131408	1.67447	both	enamdisc	pluskal_enamine_5009_F5_id
PEBRHMRIPIPNJM-UHFFFAOYSA-N	PEBRHMRIPIPNJM	CCN(CC)CC1CCN(C(=O)Nc2cc(=O)n(C)cc2)C1	CCN(CC)CC1CCN(C(=O)Nc2cc(=O)n(C)cc2)C1	Z2952202965	['Z2952202965', '3-[(diethylamino)methyl]-N-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)pyrrolidine-1-carboxamide', 'Z2952202965', '3-[(diethylamino)methyl]-N-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)pyrrolidine-1-carboxamide', None]	306.205576	2.10018	positive	enamdisc	pluskal_enamine_5009_F5_id
HFHKUSBSEHFUAC-UHFFFAOYSA-N	HFHKUSBSEHFUAC	O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1	O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1	Z2111708871	['Z2111708871', '2-[2-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]ethylsulfonyl]acetic acid', '2-{2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanesulfonyl}acetic acid', 'Z2111708871', '2-{2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanesulfonyl}acetic acid', None]	368.086449	1.491970000000001	positive	enamdisc	pluskal_enamine_5009_F5_id
DOKJHDGGLPQAHS-UHFFFAOYSA-N	DOKJHDGGLPQAHS	CSc1cnc(NS(=O)(=O)c2cccc3c2OCCC3)cc1	CSc1cnc(NS(=O)(=O)c2cccc3c2OCCC3)cc1	Z2476052838	['Z2476052838', 'N-[5-(methylsulfanyl)pyridin-2-yl]-3,4-dihydro-2H-1-benzopyran-8-sulfonamide', 'Z2476052838', 'N-[5-(methylsulfanyl)pyridin-2-yl]-3,4-dihydro-2H-1-benzopyran-8-sulfonamide', None]	336.060234	1.81555	positive	enamdisc	pluskal_enamine_5009_F5_id
HSLRGHBBKAPEOE-UHFFFAOYSA-N	HSLRGHBBKAPEOE	Cc1noc(C)c1C(C)CNC(=O)N(C)C1CCC(C)(C)CC1	Cc1noc(C)c1C(C)CNC(=O)N(C)C1CCC(C)(C)CC1	Z1503489654	['Z1503489654', '3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(4,4-dimethylcyclohexyl)-1-methylurea', 'Z1503489654', '3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(4,4-dimethylcyclohexyl)-1-methylurea', None]	321.241627	3.8410100000000025	positive	enamdisc	pluskal_enamine_5009_F5_id
WQXRGCXQVHYZND-UHFFFAOYSA-N	WQXRGCXQVHYZND	CN(C(=O)c1ccccc1OC1CC1)c1ccccn1	CN(C(=O)c1ccccc1OC1CC1)c1ccccn1	Z2144724773	['Z2144724773', '2-cyclopropoxy-N-methyl-N-(pyridin-2-yl)benzamide', 'Z2144724773', '2-cyclopropoxy-N-methyl-N-(pyridin-2-yl)benzamide', None]	268.121178	2.00167	positive	enamdisc	pluskal_enamine_5009_F5_id
FWIRELRGPDGIIY-UHFFFAOYSA-N	FWIRELRGPDGIIY	Cc1c(CNC(=O)NCC2CCOCC2)scc1	Cc1c(CNC(=O)NCC2CCOCC2)scc1	Z976782082	['Z976782082', '1-[(3-Methylthiophen-2-yl)methyl]-3-(oxan-4-ylmethyl)urea', '3-[(3-methylthiophen-2-yl)methyl]-1-[(oxan-4-yl)methyl]urea', 'Z976782082', '3-[(3-methylthiophen-2-yl)methyl]-1-[(oxan-4-yl)methyl]urea', None]	268.124549	2.1729000000000003	both	enamdisc	pluskal_enamine_5009_F6_id
SQXYWXKVGFUZQH-UHFFFAOYSA-N	SQXYWXKVGFUZQH	COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1	COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1	Z2021141455	['Z2021141455', '8-[5-cyclobutyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-5-oxa-8-azaspiro[3.5]nonane', 'Z2021141455', '8-[5-cyclobutyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-5-oxa-8-azaspiro[3.5]nonane', None]	306.205576	1.5159799999999994	positive	enamdisc	pluskal_enamine_5009_F6_id
IJUOUELLFLFWLR-UHFFFAOYSA-N	IJUOUELLFLFWLR	CS(=O)(=O)C1CCN(C(=O)c2c(-c3ccccc3)scn2)C1	CS(=O)(=O)C1CCN(C(=O)c2c(-c3ccccc3)scn2)C1	Z2004641645	['Z2004641645', '(3-Methylsulfonylpyrrolidin-1-yl)-(5-phenyl-1,3-thiazol-4-yl)methanone', '4-(3-methanesulfonylpyrrolidine-1-carbonyl)-5-phenyl-1,3-thiazole', 'Z2004641645', '4-(3-methanesulfonylpyrrolidine-1-carbonyl)-5-phenyl-1,3-thiazole', None]	336.060234	1.6344700000000003	positive	enamdisc	pluskal_enamine_5009_F6_id
LLOAKYNNSINUBO-UHFFFAOYSA-N	LLOAKYNNSINUBO	O=C(c1ncc(F)cc1)N1CCc2c(cnn2-c2ccccc2)C1	O=C(c1ncc(F)cc1)N1CCc2c(cnn2-c2ccccc2)C1	Z1655186013	['Z1655186013', '5-fluoro-2-{1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine', 'Z1655186013', '5-fluoro-2-{1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine', None]	322.122989	2.2507600000000005	positive	enamdisc	pluskal_enamine_5009_F6_id
FVJYGCLTHOBZSJ-INIZCTEOSA-N	FVJYGCLTHOBZSJ	NC(=O)CC(NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1	NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1	Z2232111345	['Z2232111345', '(3S)-3-{[3-(2-chlorophenyl)-1H-pyrazol-4-yl]formamido}-3-phenylpropanamide', 'Z2232111345', '(3S)-3-{[3-(2-chlorophenyl)-1H-pyrazol-4-yl]formamido}-3-phenylpropanamide', None]	368.104003	2.58716	both	enamdisc	pluskal_enamine_5009_F6_id
DLYZNHFMXMAVEJ-UHFFFAOYSA-N	DLYZNHFMXMAVEJ	CC1CCOCCN1C(=O)c1ccc(-c2cn(C)nc2)o1	CC1CCOCCN1C(=O)c1ccc(-c2cn(C)nc2)o1	AKOS033841422	['AKOS033841422', 'Z2272183087', '5-methyl-4-[5-(1-methyl-1H-pyrazol-4-yl)furan-2-carbonyl]-1,4-oxazepane', 'AKOS033841422', '5-methyl-4-[5-(1-methyl-1H-pyrazol-4-yl)furan-2-carbonyl]-1,4-oxazepane', None]	289.142641	1.4963699999999998	positive	enamdisc	pluskal_enamine_5009_F6_id
GQPVELIHCGDFCR-UHFFFAOYSA-N	GQPVELIHCGDFCR	CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1	CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1	Z2181493203	['Z2181493203', '2-ethyl-2-methyl-N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}morpholine-4-carboxamide', 'Z2181493203', '2-ethyl-2-methyl-N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}morpholine-4-carboxamide', None]	346.236876	2.21069	both	enamdisc	pluskal_enamine_5009_F6_id
SUVLCPXHINSIHV-UHFFFAOYSA-N	SUVLCPXHINSIHV	O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1	O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1	Z1067599494	['Z1067599494', 'N-[4-({[1-(4-chlorophenyl)cyclopropyl]methyl}carbamoyl)phenyl]pyridine-4-carboxamide', 'Z1067599494', 'N-[4-({[1-(4-chlorophenyl)cyclopropyl]methyl}carbamoyl)phenyl]pyridine-4-carboxamide', None]	405.124405	3.9041600000000014	both	enamdisc	pluskal_enamine_5009_F6_id
OOTBVJGVTHZLBX-UHFFFAOYSA-N	OOTBVJGVTHZLBX	Fc1c(Cc2noc(CCc3ncn[nH]3)n2)c(Cl)ccc1	Fc1c(Cc2noc(CCc3ncn[nH]3)n2)c(Cl)ccc1	Z1682244719	['Z1682244719', '3-[(2-chloro-6-fluorophenyl)methyl]-5-[2-(4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole', 'Z1682244719', '3-[(2-chloro-6-fluorophenyl)methyl]-5-[2-(4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole', None]	307.063616	2.13736	negative	enamdisc	pluskal_enamine_5009_F7_id
XKWXWPRZHJNFCZ-UHFFFAOYSA-N	XKWXWPRZHJNFCZ	COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1	COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1	AKOS028885203	['AKOS028885203', 'Z102460098', '3-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-1lambda6-thiolane-1,1-dione', 'AKOS028885203', '3-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-1lambda6-thiolane-1,1-dione', None]	368.140593	-0.3308299999999984	positive	enamdisc	pluskal_enamine_5009_F7_id
RPAVAAHCGYVTFI-UHFFFAOYSA-N	RPAVAAHCGYVTFI	Cc1noc(C2CCCN2S(=O)(=O)c2ccccc2C(=O)O)c1	Cc1noc(C2CCCN2S(=O)(=O)c2ccccc2C(=O)O)c1	Z608736932	['Z608736932', '2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl}benzoic acid', 'Z608736932', '2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl}benzoic acid', None]	336.077993	1.93488	both	enamdisc	pluskal_enamine_5009_F7_id
BMVMGFGRBGPRDH-UHFFFAOYSA-N	BMVMGFGRBGPRDH	Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O	Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O	AKOS034128686	['AKOS034128686', 'Z3024746566', '4-(2,2-difluorocyclopropyl)oxy-N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]benzamide', '4-(2,2-difluorocyclopropoxy)-N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}benzamide', 'AKOS034128686', '4-(2,2-difluorocyclopropoxy)-N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}benzamide', None]	405.12486	0.0993699999999996	both	enamdisc	pluskal_enamine_5009_F7_id
DCWJVMVIHJVNDO-UHFFFAOYSA-N	DCWJVMVIHJVNDO	CC(C)NC(=O)CN(C)c1nnc(Cc2ccc(F)cc2)s1	CC(C)NC(=O)CN(C)c1nnc(Cc2ccc(F)cc2)s1	Z1665680074	['Z1665680074', '2-({5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl}(methyl)amino)-N-(propan-2-yl)acetamide', 'Z1665680074', '2-({5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl}(methyl)amino)-N-(propan-2-yl)acetamide', None]	322.12636	1.73877	positive	enamdisc	pluskal_enamine_5009_F7_id
MDQYZMVEPPXSHM-UHFFFAOYSA-N	MDQYZMVEPPXSHM	CC(=O)NC(C)c1c(C)n(-c2ccc(C#N)cc2)nc1	CC(=O)NC(C)c1c(C)n(-c2ccc(C#N)cc2)nc1	Z1322966789	['Z1322966789', 'N-{1-[1-(4-cyanophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide', 'Z1322966789', 'N-{1-[1-(4-cyanophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide', None]	268.132411	1.89536	both	enamdisc	pluskal_enamine_5009_F7_id
FLRKWZDZZVRXAX-UHFFFAOYSA-N	FLRKWZDZZVRXAX	CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cscc1	CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cscc1	Z2066045562	['Z2066045562', '2-(2,6-difluorophenyl)-2-(N-methylthiophene-3-sulfonamido)acetic acid', 'Z2066045562', '2-(2,6-difluorophenyl)-2-(N-methylthiophene-3-sulfonamido)acetic acid', None]	347.009756	2.3099800000000004	both	enamdisc	pluskal_enamine_5009_F7_id
GJXPWFXCWCKGGY-NUHJPDEHSA-N	GJXPWFXCWCKGGY	CC(ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1	C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1	Z3627488102	['Z3627488102', '1-cyclopropyl-5-oxo-N-[(1S)-1-(pyridin-4-yl)ethoxy]pyrrolidine-3-carboxamide', 'Z3627488102', '1-cyclopropyl-5-oxo-N-[(1S)-1-(pyridin-4-yl)ethoxy]pyrrolidine-3-carboxamide', None]	289.142641	1.146589999999999	both	enamdisc	pluskal_enamine_5009_F7_id
BWLDMXVBCVBWID-UHFFFAOYSA-N	BWLDMXVBCVBWID	CCc1cc2c(NCc3ccc(-n4cncn4)cc3)ncnc2s1	CCc1cc2c(NCc3ccc(-n4cncn4)cc3)ncnc2s1	Z645544460	['Z645544460', '6-ethyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}thieno[2,3-d]pyrimidin-4-amine', 'Z645544460', '6-ethyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}thieno[2,3-d]pyrimidin-4-amine', None]	336.115716	2.3380400000000003	both	enamdisc	pluskal_enamine_5009_F8_id
XCSNGOWPNQVHAV-UHFFFAOYSA-N	XCSNGOWPNQVHAV	NC(=O)NCCC(=O)N1CCN(C2CCCC2)CC1	NC(=O)NCCC(=O)N1CCN(C2CCCC2)CC1	Z361318096	['Z361318096', '[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]urea', 'Z361318096', '[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]urea', None]	268.189926	0.131600000000001	positive	enamdisc	pluskal_enamine_5009_F8_id
XNJXYIVETZHTOH-UHFFFAOYSA-N	XNJXYIVETZHTOH	CC(C)(COCc1ccccc1)NC(=O)Nc1cn(Cc2ccccc2)c(=O)cc1	CC(C)(COCc1ccccc1)NC(=O)Nc1cn(Cc2ccccc2)c(=O)cc1	Z1990644938	['Z1990644938', '1-(1-benzyl-6-oxo-1,6-dihydropyridin-3-yl)-3-[1-(benzyloxy)-2-methylpropan-2-yl]urea', 'Z1990644938', '1-(1-benzyl-6-oxo-1,6-dihydropyridin-3-yl)-3-[1-(benzyloxy)-2-methylpropan-2-yl]urea', None]	405.205242	4.423360000000003	both	enamdisc	pluskal_enamine_5009_F8_id
SOMDRYMPGCDKMO-UHFFFAOYSA-N	SOMDRYMPGCDKMO	CC(=O)Nc1cc(F)c(S(=O)(=O)NCC(=O)O)cc1	CC(=O)Nc1cc(F)c(S(=O)(=O)NCC(=O)O)cc1	AKOS005927773	['AKOS005927773', '2-(4-acetamido-2-fluorobenzenesulfonamido)acetic acid', 'AKOS005927773', '2-(4-acetamido-2-fluorobenzenesulfonamido)acetic acid', None]	290.037271	-0.3416199999999998	negative	enamdisc	pluskal_enamine_5009_F8_id
RBHUDDVWTRTCLJ-UHFFFAOYSA-N	RBHUDDVWTRTCLJ	O=C(O)C1CS(=O)(=O)CCN1C(=O)COc1ccccc1Cl	O=C(O)C1CS(=O)(=O)CCN1C(=O)COc1ccccc1Cl	Z2376896021	['Z2376896021', '4-[2-(2-Chlorophenoxy)acetyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid', '4-[2-(2-chlorophenoxy)acetyl]-1,1-dioxo-1lambda6-thiomorpholine-3-carboxylic acid', 'Z2376896021', '4-[2-(2-chlorophenoxy)acetyl]-1,1-dioxo-1lambda6-thiomorpholine-3-carboxylic acid', None]	347.023036	-0.033409999999999	negative	enamdisc	pluskal_enamine_5009_F8_id
VOJYGQTUQPNCJF-UHFFFAOYSA-N	VOJYGQTUQPNCJF	COc1cc2c(NCC(C)(C)C(N)=O)c(Cl)cnc2cc1	COc1cc2c(NCC(C)(C)C(N)=O)c(Cl)cnc2cc1	Z2968209640	['Z2968209640', '3-[(3-chloro-6-methoxyquinolin-4-yl)amino]-2,2-dimethylpropanamide', 'Z2968209640', '3-[(3-chloro-6-methoxyquinolin-4-yl)amino]-2,2-dimethylpropanamide', None]	307.108754	1.5487599999999997	both	enamdisc	pluskal_enamine_5009_F8_id
KQLQAVSYXSSDQM-UHFFFAOYSA-N	KQLQAVSYXSSDQM	OCCn1cc(Nc2nc(-c3cnccc3)nc3c2CCC3)cn1	OCCn1cc(Nc2nc(-c3cnccc3)nc3c2CCC3)cn1	Z1082778386	['Z1082778386', '2-(4-{[2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]amino}-1H-pyrazol-1-yl)ethan-1-ol', 'Z1082778386', '2-(4-{[2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]amino}-1H-pyrazol-1-yl)ethan-1-ol', None]	322.154209	0.7090399999999999	both	enamdisc	pluskal_enamine_5009_F8_id
ZNEXKPHPFUIXCZ-UHFFFAOYSA-N	ZNEXKPHPFUIXCZ	CN1CC=C(CNC(=O)c2cc3c(cc2)n(CC(F)(F)F)c(=O)[nH]3)CC1	CN1CC=C(CNC(=O)c2cc3c(cc2)n(CC(F)(F)F)c(=O)[nH]3)CC1	Z1594962881	['Z1594962881', 'N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'Z1594962881', 'N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	368.146011	2.3003600000000004	both	enamdisc	pluskal_enamine_5009_F8_id
JXXKCLVXNILLSR-UHFFFAOYSA-N	JXXKCLVXNILLSR	O=C(O)CCNC(=O)C1Cc2c(ccc(Cl)c2)O1	O=C(O)CCNC(=O)C1Cc2c(ccc(Cl)c2)O1	AKOS009365505	['AKOS009365505', 'Z398833156', '3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]propanoic acid', '3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)formamido]propanoic acid', 'AKOS009365505', '3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)formamido]propanoic acid', None]	269.045486	0.7172800000000001	negative	enamdisc	pluskal_enamine_5009_F9_id
UPTPPEBVCKICKF-QWHCGFSZSA-N	UPTPPEBVCKICKF	CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)CC(C)OC2C	CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C	Z4105195379	['Z4105195379', 'rac-(5R,7S)-2-ethyl-5,7-dimethyl-N-({6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)-2H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', 'Z4105195379', 'rac-(5R,7S)-2-ethyl-5,7-dimethyl-N-({6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)-2H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', None]	368.196074	1.718559999999999	both	enamdisc	pluskal_enamine_5009_F9_id
GAMVMBALGQLQIV-UHFFFAOYSA-N	GAMVMBALGQLQIV	CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cscc1	CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cscc1	1,3-dimethyl-2,4-dioxo-6-{[1-(thiophen-3-yl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-5-carbonitrile	['1,3-dimethyl-2,4-dioxo-6-{[1-(thiophen-3-yl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-5-carbonitrile']	290.083747	2.5000300000000006	both	enamdisc	pluskal_enamine_5009_F9_id
QKYGOIAMUGLOQG-UHFFFAOYSA-N	QKYGOIAMUGLOQG	CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1	CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1	Z2596725815	['Z2596725815', '2-[4-(2,2-dimethyl-1,4-oxazepane-4-carbonyl)phenoxy]acetic acid', 'Z2596725815', '2-[4-(2,2-dimethyl-1,4-oxazepane-4-carbonyl)phenoxy]acetic acid', None]	307.141973	1.27398	both	enamdisc	pluskal_enamine_5009_F9_id
ISLDDRZZOPRZFQ-UHFFFAOYSA-N	ISLDDRZZOPRZFQ	Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO	Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO	Z2958065102	['Z2958065102', '3-bromo-6-fluoro-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,2-dimethylbenzamide', 'Z2958065102', '3-bromo-6-fluoro-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,2-dimethylbenzamide', None]	347.053234	1.8501	positive	enamdisc	pluskal_enamine_5009_F9_id
UGSJWEIGAJVGDO-UHFFFAOYSA-N	UGSJWEIGAJVGDO	Cn1c(=O)c(CNC(=O)c2c(C(N)=O)nccc2)cc2ccccc21	Cn1c(=O)c(CNC(=O)c2c(C(N)=O)nccc2)cc2ccccc21	AKOS033808996	['AKOS033808996', 'N3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyridine-2,3-dicarboxamide', 'AKOS033808996', 'N3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyridine-2,3-dicarboxamide', None]	336.12224	1.26974	positive	enamdisc	pluskal_enamine_5009_F9_id
PVIPQQHXUVQPQV-UHFFFAOYSA-N	PVIPQQHXUVQPQV	O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1	O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1	3-[3-cyclopropyl-1-(quinazolin-4-yl)pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one	['3-[3-cyclopropyl-1-(quinazolin-4-yl)pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one']	322.154209	2.05495	both	enamdisc	pluskal_enamine_5009_F9_id
YCZGRDYCQVRODO-UHFFFAOYSA-N	YCZGRDYCQVRODO	C#Cc1cc(F)c(NC(=O)C(=O)N2CC=C(c3c[nH]c4c3cccn4)CC2)c(F)c1	C#Cc1cc(F)c(NC(=O)C(=O)N2CC=C(c3c[nH]c4c3cccn4)CC2)c(F)c1	Z2022100518	['Z2022100518', 'N-(4-ethynyl-2,6-difluorophenyl)-2-oxo-2-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridin-1-yl)acetamide', 'Z2022100518', 'N-(4-ethynyl-2,6-difluorophenyl)-2-oxo-2-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridin-1-yl)acetamide', None]	406.124132	2.1583499999999995	positive	enamdisc	pluskal_enamine_5009_F9_id
HLJMVOJIDHVFJE-UHFFFAOYSA-N	HLJMVOJIDHVFJE	CCc1noc2c1cc(C(=O)N1CCC(c3ccccn3)CC1)cn2	CCc1noc2c1cc(C(=O)N1CCC(c3ccccn3)CC1)cn2	AKOS033386563	['AKOS033386563', 'Z1510560024', '2-(1-{3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl}piperidin-4-yl)pyridine', 'AKOS033386563', '2-(1-{3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl}piperidin-4-yl)pyridine', None]	336.158626	2.607450000000001	positive	enamdisc	pluskal_enamine_5009_F10_id
OZCUZSPRNPKBEW-UHFFFAOYSA-N	OZCUZSPRNPKBEW	O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1	O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1	N-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidine-1-carboxamide	['N-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidine-1-carboxamide']	290.117904	1.93717	both	enamdisc	pluskal_enamine_5009_F10_id
ULCQUIUQHJZQAK-UHFFFAOYSA-N	ULCQUIUQHJZQAK	CC(F)(F)CNC(=O)c1nc(-c2nccnc2)no1	CC(F)(F)CNC(=O)c1nc(-c2nccnc2)no1	Z2771259559	['Z2771259559', 'N-(2,2-difluoropropyl)-3-(pyrazin-2-yl)-1,2,4-oxadiazole-5-carboxamide', 'Z2771259559', 'N-(2,2-difluoropropyl)-3-(pyrazin-2-yl)-1,2,4-oxadiazole-5-carboxamide', None]	269.072431	0.4768699999999999	missing	enamdisc	pluskal_enamine_5009_F10_id
WTJLDSNNMOLXAF-UHFFFAOYSA-N	WTJLDSNNMOLXAF	CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1	CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1	Z2000645234	['Z2000645234', '1-(3-ethoxybenzenesulfonyl)-N-(4-fluorophenyl)piperidine-4-carboxamide', 'Z2000645234', '1-(3-ethoxybenzenesulfonyl)-N-(4-fluorophenyl)piperidine-4-carboxamide', None]	406.136256	2.3127700000000004	both	enamdisc	pluskal_enamine_5009_F10_id
VYRNYRULRBLJRA-UHFFFAOYSA-N	VYRNYRULRBLJRA	CN(C)C(=O)c1c(NCc2ncc(C(C)(C)C)s2)[nH]nc1	CN(C)C(=O)c1c(NCc2ncc(C(C)(C)C)s2)[nH]nc1	Z2993322404	['Z2993322404', '5-{[(5-tert-butyl-1,3-thiazol-2-yl)methyl]amino}-N,N-dimethyl-1H-pyrazole-4-carboxamide', 'Z2993322404', '5-{[(5-tert-butyl-1,3-thiazol-2-yl)methyl]amino}-N,N-dimethyl-1H-pyrazole-4-carboxamide', None]	307.146681	1.93286	positive	enamdisc	pluskal_enamine_5009_F10_id
SLUGVAPAXXWDRH-JGVFFNPUSA-N	SLUGVAPAXXWDRH	CC1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)C(C)O1	C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1	rac-(5R,7S)-5,7-dimethyl-3-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H,4H,5H,7H-pyrano[3,4-c]pyrazole	['rac-(5R,7S)-5,7-dimethyl-3-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H,4H,5H,7H-pyrano[3,4-c]pyrazole']	369.141259	2.04404	both	enamdisc	pluskal_enamine_5009_F10_id
MUKQELYFBTWASE-UHFFFAOYSA-N	MUKQELYFBTWASE	O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1	O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1	1,1-dioxo-N-[6-(trifluoromethyl)pyridin-3-yl]-1lambda6-thiomorpholine-4-carboxamide	['1,1-dioxo-N-[6-(trifluoromethyl)pyridin-3-yl]-1lambda6-thiomorpholine-4-carboxamide']	323.055147	0.92738	both	enamdisc	pluskal_enamine_5009_F10_id
GASOQZPWAUGNPB-ZGTCLIOFSA-N	GASOQZPWAUGNPB	O=C(O)C(Cc1ccccc1)NS(=O)(=O)CC1CCCC1(F)F	O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)CC1CCCC1(F)F	AKOS027088778	['AKOS027088778', '(2R)-2-[(2,2-difluorocyclopentyl)methanesulfonamido]-3-phenylpropanoic acid', 'AKOS027088778', '(2R)-2-[(2,2-difluorocyclopentyl)methanesulfonamido]-3-phenylpropanoic acid', None]	347.100286	1.98239	negative	enamdisc	pluskal_enamine_5009_F10_id
RRUBQEVRZQEJHT-UHFFFAOYSA-N	RRUBQEVRZQEJHT	O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1	O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1	Z2910951044	['Z2910951044', '2-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyridine-6-amido}oxan-3-yl)acetic acid', 'Z2910951044', '2-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyridine-6-amido}oxan-3-yl)acetic acid', None]	307.153206	0.5308899999999992	both	enamdisc	pluskal_enamine_5009_F11_id
UUCAMRNBHPIFAB-UHFFFAOYSA-N	UUCAMRNBHPIFAB	COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1	COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1	AKOS034677112	['AKOS034677112', 'Z902760626', '3-(acetamidomethyl)-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-1-carboxamide', 'N-(4-chloro-2,5-dimethoxyphenyl)-3-(acetamidomethyl)piperidine-1-carboxamide', 'AKOS034677112', 'N-(4-chloro-2,5-dimethoxyphenyl)-3-(acetamidomethyl)piperidine-1-carboxamide', None]	369.145534	1.4317699999999995	both	enamdisc	pluskal_enamine_5009_F11_id
PPXGTAYIPGAFLJ-UHFFFAOYSA-N	PPXGTAYIPGAFLJ	COc1c(Cl)c2c(cc1)CCCC2NC1CCN(C(C)=O)CC1	COc1c(Cl)c2c(cc1)CCCC2NC1CCN(C(C)=O)CC1	Z2994918809	['Z2994918809', '1-{4-[(8-chloro-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}ethan-1-one', 'Z2994918809', '1-{4-[(8-chloro-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}ethan-1-one', None]	336.160456	2.754670000000001	positive	enamdisc	pluskal_enamine_5009_F11_id
NFXUZSKDKDYUET-UHFFFAOYSA-N	NFXUZSKDKDYUET	CCN(C(=O)c1nnc(C(C)C)s1)C1CCOC1	CCN(C(=O)c1nnc(C(C)C)s1)C1CCOC1	Z2207380304	['Z2207380304', 'N-ethyl-N-(oxolan-3-yl)-5-(propan-2-yl)-1,3,4-thiadiazole-2-carboxamide', 'Z2207380304', 'N-ethyl-N-(oxolan-3-yl)-5-(propan-2-yl)-1,3,4-thiadiazole-2-carboxamide', None]	269.119798	1.80308	positive	enamdisc	pluskal_enamine_5009_F11_id
XFQVYKPGHIYLQP-UHFFFAOYSA-N	XFQVYKPGHIYLQP	CNS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCC1	CNS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCC1	N-methyl-3-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide	['N-methyl-3-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide']	323.130363	0.3904799999999997	positive	enamdisc	pluskal_enamine_5009_F11_id
SUAPXTGRSZTZQV-UHFFFAOYSA-N	SUAPXTGRSZTZQV	O=C(CC1CC2CCC1C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1	O=C(CC1CC2CCC1C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1	AKOS008321016	['AKOS008321016', 'Z169794246', '2-(2-bicyclo[2.2.1]heptanyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]acetamide', '2-{bicyclo[2.2.1]heptan-2-yl}-N-({2-[(morpholine-4-sulfonyl)methyl]phenyl}methyl)acetamide', 'AKOS008321016', '2-{bicyclo[2.2.1]heptan-2-yl}-N-({2-[(morpholine-4-sulfonyl)methyl]phenyl}methyl)acetamide', None]	406.192628	2.18168	both	enamdisc	pluskal_enamine_5009_F11_id
RCPHBDAHONLMRA-XLLULAGJSA-N	RCPHBDAHONLMRA	Cc1nc2c(CCCC2NC(C)c2ccccc2Cl)o1	Cc1nc2c(CCCC2N[C@@H](C)c2ccccc2Cl)o1	Z2926887253	['Z2926887253', 'N-[(1S)-1-(2-chlorophenyl)ethyl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-amine', 'Z2926887253', 'N-[(1S)-1-(2-chlorophenyl)ethyl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-amine', None]	290.118591	4.145780000000003	positive	enamdisc	pluskal_enamine_5009_F11_id
RYFIZTWMSCXECD-UHFFFAOYSA-N	RYFIZTWMSCXECD	CC(=O)NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)N1CCC(CO)C1	CC(=O)NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)N1CCC(CO)C1	Z1529861470	['Z1529861470', 'N-[3-(6-fluoro-1H-indol-3-yl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide', 'Z1529861470', 'N-[3-(6-fluoro-1H-indol-3-yl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide', None]	347.16452	0.71187	both	enamdisc	pluskal_enamine_5009_F11_id
AOPTTYJGRPBTNR-UHFFFAOYSA-N	AOPTTYJGRPBTNR	Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1	Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1	Z1554940127	['Z1554940127', 'N-({2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl}methyl)-1,9-dioxaspiro[5.5]undecan-4-amine', 'Z1554940127', 'N-({2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl}methyl)-1,9-dioxaspiro[5.5]undecan-4-amine', None]	336.161997	1.8470999999999995	positive	enamdisc	pluskal_enamine_5009_F12_id
QKQIJVKCRUIDNL-GNHXQJIDSA-N	QKQIJVKCRUIDNL	O=C(CCOc1ccccc1F)NC1CC(Cn2ccnc2)CC1O	O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O	rac-3-(2-fluorophenoxy)-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]propanamide	['rac-3-(2-fluorophenoxy)-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]propanamide']	347.16452	1.2845899999999997	both	enamdisc	pluskal_enamine_5009_F12_id
FJVHGHHWUYXOKL-UHFFFAOYSA-N	FJVHGHHWUYXOKL	CN(CC1CCN(c2ccncc2)CC1)C(=O)c1cccc(Oc2nccs2)c1	CN(CC1CCN(c2ccncc2)CC1)C(=O)c1cccc(Oc2nccs2)c1	N-methyl-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-3-(1,3-thiazol-2-yloxy)benzamide	['N-methyl-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-3-(1,3-thiazol-2-yloxy)benzamide']	408.161997	2.9588600000000014	positive	enamdisc	pluskal_enamine_5009_F12_id
LABGXXXXSNGFIP-UHFFFAOYSA-N	LABGXXXXSNGFIP	Cn1c(C2C(C3CC3)CCN2C(=O)c2cc3c(COCC3)nc2)n[nH]c1=O	Cn1c(C2C(C3CC3)CCN2C(=O)c2cc3c(COCC3)nc2)n[nH]c1=O	Z3686715336	['Z3686715336', '3-(3-cyclopropyl-1-{5H,6H,8H-pyrano[3,4-b]pyridine-3-carbonyl}pyrrolidin-2-yl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one', 'Z3686715336', '3-(3-cyclopropyl-1-{5H,6H,8H-pyrano[3,4-b]pyridine-3-carbonyl}pyrrolidin-2-yl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	369.18009	1.87055	both	enamdisc	pluskal_enamine_5009_F12_id
YIHGCHCBZBKEDN-UHFFFAOYSA-N	YIHGCHCBZBKEDN	CN1CCOC(CNC(=O)NC2CC2c2cc(F)ccc2)C1	CN1CCOC(CNC(=O)NC2CC2c2cc(F)ccc2)C1	CHEMBL4897384	['CHEMBL4897384', 'Z1130473387', '1-[2-(3-Fluorophenyl)cyclopropyl]-3-[(4-methylmorpholin-2-yl)methyl]urea', '3-[2-(3-fluorophenyl)cyclopropyl]-1-[(4-methylmorpholin-2-yl)methyl]urea', 'CHEMBL4897384', '3-[2-(3-fluorophenyl)cyclopropyl]-1-[(4-methylmorpholin-2-yl)methyl]urea', None]	307.169605	1.25669	both	enamdisc	pluskal_enamine_5009_F12_id
NMCOZIRQMLMUBX-IUODEOHRSA-N	NMCOZIRQMLMUBX	CC1OCCOC1C(=O)N1CCC(c2ccccn2)CC1	C[C@H]1OCCO[C@H]1C(=O)N1CCC(c2ccccn2)CC1	rac-2-{1-[(2R,3R)-3-methyl-1,4-dioxane-2-carbonyl]piperidin-4-yl}pyridine	['rac-2-{1-[(2R,3R)-3-methyl-1,4-dioxane-2-carbonyl]piperidin-4-yl}pyridine']	290.163043	1.53679	positive	enamdisc	pluskal_enamine_5009_F12_id
HCUSCLPOVNLAEX-UHFFFAOYSA-N	HCUSCLPOVNLAEX	Cc1c(S(=O)(=O)N(C)c2ccc(C(C)(C)C)cc2)c(N)no1	Cc1c(S(=O)(=O)N(C)c2ccc(C(C)(C)C)cc2)c(N)no1	Z2166223384	['Z2166223384', '3-amino-N-(4-tert-butylphenyl)-N,5-dimethyl-1,2-oxazole-4-sulfonamide', 'Z2166223384', '3-amino-N-(4-tert-butylphenyl)-N,5-dimethyl-1,2-oxazole-4-sulfonamide', None]	323.130363	1.70917	positive	enamdisc	pluskal_enamine_5009_F12_id
SQCOJUAEXWWWNL-UHFFFAOYSA-N	SQCOJUAEXWWWNL	CC(NCc1cc2c(cc1)cn[nH]2)c1ccccc1F	CC(NCc1cc2c(cc1)cn[nH]2)c1ccccc1F	Z1162974402	['Z1162974402', '[1-(2-fluorophenyl)ethyl][(1H-indazol-6-yl)methyl]amine', 'Z1162974402', '[1-(2-fluorophenyl)ethyl][(1H-indazol-6-yl)methyl]amine', None]	269.132826	3.014960000000001	positive	enamdisc	pluskal_enamine_5009_F12_id
OIDGPZFLHPTSCZ-UHFFFAOYSA-N	OIDGPZFLHPTSCZ	COc1c(C(=O)NC(c2ccccc2)c2cc(S(C)(=O)=O)ccc2)cc(C)cc1	COc1c(C(=O)NC(c2ccccc2)c2cc(S(C)(=O)=O)ccc2)cc(C)cc1	Z1297010713	['Z1297010713', 'N-[(3-methanesulfonylphenyl)(phenyl)methyl]-2-methoxy-5-methylbenzamide', 'Z1297010713', 'N-[(3-methanesulfonylphenyl)(phenyl)methyl]-2-methoxy-5-methylbenzamide', None]	409.134779	3.137260000000002	positive	enamdisc	pluskal_enamine_5009_F13_id
MITAYJBNURBZIW-UHFFFAOYSA-N	MITAYJBNURBZIW	COC(C(=O)Nc1cccc(-c2nnnn2C)c1)c1ccccc1	COC(C(=O)Nc1cccc(-c2nnnn2C)c1)c1ccccc1	AKOS008654689	['AKOS008654689', 'Z434215770', '2-methoxy-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-phenylacetamide', '2-methoxy-N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-2-phenylacetamide', 'AKOS008654689', '2-methoxy-N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-2-phenylacetamide', None]	323.138225	1.3879599999999994	both	enamdisc	pluskal_enamine_5009_F13_id
CBSVZCGNJLYAOR-MRXNPFEDSA-N	CBSVZCGNJLYAOR	Cc1c(C)c(N2CCC(N)C2)nc(C(=O)N2CCCc3c2ccc(F)c3)n1	Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CCCc3c2ccc(F)c3)n1	(3R)-1-[2-(6-fluoro-1,2,3,4-tetrahydroquinoline-1-carbonyl)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-amine	['(3R)-1-[2-(6-fluoro-1,2,3,4-tetrahydroquinoline-1-carbonyl)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-amine']	369.196489	1.38288	positive	enamdisc	pluskal_enamine_5009_F13_id
RYKKYDOYXMUBMJ-UHFFFAOYSA-N	RYKKYDOYXMUBMJ	CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1	CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1	Z3100231109	['Z3100231109', '3-(3-tert-butylimidazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide', '3-(1-tert-butyl-1H-imidazol-5-yl)-N-[(1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide', 'Z3100231109', '3-(1-tert-butyl-1H-imidazol-5-yl)-N-[(1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide', None]	347.177981	3.074380000000001	positive	enamdisc	pluskal_enamine_5009_F13_id
VPPAVWUVHVRWHL-UHFFFAOYSA-N	VPPAVWUVHVRWHL	Clc1c(Cl)cc(N2CCC(Nc3nccnc3)C2)cc1	Clc1c(Cl)cc(N2CCC(Nc3nccnc3)C2)cc1	Z1615122132	['Z1615122132', 'N-[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]pyrazin-2-amine', 'Z1615122132', 'N-[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]pyrazin-2-amine', None]	308.059552	2.712980000000001	both	enamdisc	pluskal_enamine_5009_F13_id
AMXRLTBXOILVKA-UHFFFAOYSA-N	AMXRLTBXOILVKA	Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cn[nH]1	Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cn[nH]1	AKOS010961086	['AKOS010961086', 'Z846004916', '(5-methyl-1H-pyrazol-4-yl)-(4-phenylpiperidin-1-yl)methanone', '1-(5-methyl-1H-pyrazole-4-carbonyl)-4-phenylpiperidine', 'AKOS010961086', '1-(5-methyl-1H-pyrazole-4-carbonyl)-4-phenylpiperidine', None]	269.152812	2.5737900000000007	positive	enamdisc	pluskal_enamine_5009_F13_id
AITZXSAFEYCTCH-NWDGAFQWSA-N	AITZXSAFEYCTCH	COc1c[nH]c(C(=O)NC2CC2C2CCCCC2)cc1=O	COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O	AKOS034820088	['AKOS034820088', 'N-[(1R,2S)-2-cyclohexylcyclopropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide', 'AKOS034820088', 'N-[(1R,2S)-2-cyclohexylcyclopropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide', None]	290.163043	2.4648700000000003	both	enamdisc	pluskal_enamine_5009_F13_id
UTMLUEDJWNJVID-UHFFFAOYSA-N	UTMLUEDJWNJVID	CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1	CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1	Z1518100479	['Z1518100479', '2-(1H-indol-3-yl)-N-methyl-N-{[3-(propan-2-yloxy)phenyl]methyl}acetamide', 'Z1518100479', '2-(1H-indol-3-yl)-N-methyl-N-{[3-(propan-2-yloxy)phenyl]methyl}acetamide', None]	336.183778	3.1559500000000016	both	enamdisc	pluskal_enamine_5009_F13_id
HCSMPVTVFXEBMM-UHFFFAOYSA-N	HCSMPVTVFXEBMM	CC(C)CN1CCOC(CNc2nnc(-c3nocc3)s2)C1	CC(C)CN1CCOC(CNc2nnc(-c3nocc3)s2)C1	AKOS031722582	['AKOS031722582', 'Z2033626045', 'N-{[4-(2-methylpropyl)morpholin-2-yl]methyl}-5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine', 'AKOS031722582', 'N-{[4-(2-methylpropyl)morpholin-2-yl]methyl}-5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine', None]	323.141596	1.2011699999999998	positive	enamdisc	pluskal_enamine_5009_F14_id
NAEJNJQXBUOGSW-UHFFFAOYSA-N	NAEJNJQXBUOGSW	CS(=O)(=O)NCC(Cc1ccc(Cl)cc1)C(=O)O	CS(=O)(=O)NCC(Cc1ccc(Cl)cc1)C(=O)O	2-[(4-chlorophenyl)methyl]-3-methanesulfonamidopropanoic acid	['2-[(4-chlorophenyl)methyl]-3-methanesulfonamidopropanoic acid']	291.033207	1.07779	negative	enamdisc	pluskal_enamine_5009_F14_id
GGJIEWKNYZHRMP-UHFFFAOYSA-N	GGJIEWKNYZHRMP	CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1	CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1	Z2026805516	['Z2026805516', 'N-(2-{[4-(5-bromopyridin-2-yl)-1,3-thiazol-2-yl]carbamoyl}ethyl)-2,2-dimethylpropanamide', 'Z2026805516', 'N-(2-{[4-(5-bromopyridin-2-yl)-1,3-thiazol-2-yl]carbamoyl}ethyl)-2,2-dimethylpropanamide', None]	410.041209	2.69787	both	enamdisc	pluskal_enamine_5009_F14_id
MCGOBTPWJZXPFN-UHFFFAOYSA-N	MCGOBTPWJZXPFN	Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCCCc1ccccn1	Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCCCc1ccccn1	Z2703059856	['Z2703059856', '1-methyl-N-[3-(pyridin-2-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-sulfonamide', 'Z2703059856', '1-methyl-N-[3-(pyridin-2-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-sulfonamide', None]	348.086781	1.52757	both	enamdisc	pluskal_enamine_5009_F14_id
MEPSVJGYXMBAMR-JTQLQIEISA-N	MEPSVJGYXMBAMR	Cc1cc(S(=O)(=O)N(C)C(C)C(=O)O)c2ncccc2c1	Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1	(2S)-2-(N-methyl-6-methylquinoline-8-sulfonamido)propanoic acid	['(2S)-2-(N-methyl-6-methylquinoline-8-sulfonamido)propanoic acid']	308.083078	1.0456799999999995	both	enamdisc	pluskal_enamine_5009_F14_id
APZGFOLAPLZEJH-UHFFFAOYSA-N	APZGFOLAPLZEJH	CC(=O)NC1CCCN(C(=O)c2c3cnn(C(C)C)c3nc(C3CC3)c2)C1	CC(=O)NC1CCCN(C(=O)c2c3cnn(C(C)C)c3nc(C3CC3)c2)C1	Z511511860	['Z511511860', 'N-{1-[6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-3-yl}acetamide', 'Z511511860', 'N-{1-[6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-3-yl}acetamide', None]	369.216475	2.09246	both	enamdisc	pluskal_enamine_5009_F14_id
GKLWTUDEMCFPFS-UYJPIKCFSA-N	GKLWTUDEMCFPFS	CC(NC(=O)N1CC(C)C(N2CCOCC2)C1)c1cc(F)cnc1	CC1CN(C(=O)N[C@@H](C)c2cc(F)cnc2)CC1N1CCOCC1	AKOS032108459	['AKOS032108459', 'Z2311113418', 'N-[(1S)-1-(5-fluoropyridin-3-yl)ethyl]-3-methyl-4-(morpholin-4-yl)pyrrolidine-1-carboxamide', 'AKOS032108459', 'N-[(1S)-1-(5-fluoropyridin-3-yl)ethyl]-3-methyl-4-(morpholin-4-yl)pyrrolidine-1-carboxamide', None]	336.196154	1.58909	positive	enamdisc	pluskal_enamine_5009_F14_id
YZWRSTWMYXKMJH-UHFFFAOYSA-N	YZWRSTWMYXKMJH	CCOC(CC)C(=O)N1CCC2(CC1)CC2C(=O)O	CCOC(CC)C(=O)N1CCC2(CC1)CC2C(=O)O	Z1443767112	['Z1443767112', '6-(2-ethoxybutanoyl)-6-azaspiro[2.5]octane-1-carboxylic acid', 'Z1443767112', '6-(2-ethoxybutanoyl)-6-azaspiro[2.5]octane-1-carboxylic acid', None]	269.162708	1.5148	both	enamdisc	pluskal_enamine_5009_F14_id
IZYKYNHMWZSPBB-UHFFFAOYSA-N	IZYKYNHMWZSPBB	Cc1c(Cl)c(NC(=O)c2cccn(CC(C)C)c2=O)n[nH]1	Cc1c(Cl)c(NC(=O)c2cccn(CC(C)C)c2=O)n[nH]1	Z2960723831	['Z2960723831', 'N-(4-chloro-3-methyl-1H-pyrazol-5-yl)-1-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', 'Z2960723831', 'N-(4-chloro-3-methyl-1H-pyrazol-5-yl)-1-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxamide', None]	308.104003	2.8513800000000007	positive	enamdisc	pluskal_enamine_5009_F15_id
AMCUCBQXISECBL-UHFFFAOYSA-N	AMCUCBQXISECBL	Cc1noc(C(NC(=O)C(C)c2c(F)cccc2F)C(C)C)n1	Cc1noc(C(NC(=O)C(C)c2c(F)cccc2F)C(C)C)n1	Z1546387699	['Z1546387699', '2-(2,6-difluorophenyl)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]propanamide', 'Z1546387699', '2-(2,6-difluorophenyl)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]propanamide', None]	323.144533	3.109090000000002	positive	enamdisc	pluskal_enamine_5009_F15_id
BHCHDTGFWWWNMY-UHFFFAOYSA-N	BHCHDTGFWWWNMY	CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1	CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1	Z435912744	['Z435912744', '3-[1-(ethanesulfonyl)piperidin-4-yl]-1-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}urea', 'Z435912744', '3-[1-(ethanesulfonyl)piperidin-4-yl]-1-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}urea', None]	411.123975	2.34838	both	enamdisc	pluskal_enamine_5009_F15_id
GYZFRBPEWNXKEY-UHFFFAOYSA-N	GYZFRBPEWNXKEY	Cc1cc(-n2ncc(NCc3nnc4CCCCn43)c2C)c(C)cc1	Cc1cc(-n2ncc(NCc3nnc4CCCCn43)c2C)c(C)cc1	1-(2,5-dimethylphenyl)-5-methyl-N-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)-1H-pyrazol-4-amine	['1-(2,5-dimethylphenyl)-5-methyl-N-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)-1H-pyrazol-4-amine']	336.206245	2.493290000000001	positive	enamdisc	pluskal_enamine_5009_F15_id
XQQFCAUMWYNVKT-UHFFFAOYSA-N	XQQFCAUMWYNVKT	CN(C)c1cc(S(=O)(=O)N2CCC(F)(F)C(C(=O)O)C2)ccc1	CN(C)c1cc(S(=O)(=O)N2CCC(F)(F)C(C(=O)O)C2)ccc1	Z2066082040	['Z2066082040', '1-[3-(dimethylamino)benzenesulfonyl]-4,4-difluoropiperidine-3-carboxylic acid', 'Z2066082040', '1-[3-(dimethylamino)benzenesulfonyl]-4,4-difluoropiperidine-3-carboxylic acid', None]	348.095534	0.9944800000000004	both	enamdisc	pluskal_enamine_5009_F15_id
XWCKPAGNWAYCMH-UHFFFAOYSA-N	XWCKPAGNWAYCMH	O=C(c1ncc(Br)cc1)N1CC(CO)C1	O=C(c1ncc(Br)cc1)N1CC(CO)C1	AKOS015334986	['AKOS015334986', 'Z1269751683', '[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]methanol', 'AKOS015334986', '[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]methanol', None]	270.00039	0.8536900000000001	positive	enamdisc	pluskal_enamine_5009_F15_id
DDCJDZQEBNPQQL-UHFFFAOYSA-N	DDCJDZQEBNPQQL	Cc1c(C(=O)NCC2(C(=O)O)CC2)c(C(F)(F)F)co1	Cc1c(C(=O)NCC2(C(=O)O)CC2)c(C(F)(F)F)co1	Z2792830207	['Z2792830207', '1-[[[2-Methyl-4-(trifluoromethyl)furan-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid', '1-({[2-methyl-4-(trifluoromethyl)furan-3-yl]formamido}methyl)cyclopropane-1-carboxylic acid', 'Z2792830207', '1-({[2-methyl-4-(trifluoromethyl)furan-3-yl]formamido}methyl)cyclopropane-1-carboxylic acid', None]	291.071843	2.03729	both	enamdisc	pluskal_enamine_5009_F15_id
XOIWWIKSGPWRQJ-UHFFFAOYSA-N	XOIWWIKSGPWRQJ	CN(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)C1CCOCC1	CN(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)C1CCOCC1	N-methyl-N-(oxan-4-yl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide	['N-methyl-N-(oxan-4-yl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide']	369.216475	2.4471700000000007	both	enamdisc	pluskal_enamine_5009_F15_id
CCYAVLVYXMJKPC-UHFFFAOYSA-N	CCYAVLVYXMJKPC	O=C(c1csc(-c2ccc3OCCOc3c2)n1)N1CCCC(Cn2ccnn2)C1	O=C(c1csc(-c2ccc3OCCOc3c2)n1)N1CCCC(Cn2ccnn2)C1	1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine	['1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine']	411.136511	1.3656499999999998	positive	enamdisc	pluskal_enamine_5009_F16_id
VYSAEDRCCWZNRC-UHFFFAOYSA-N	VYSAEDRCCWZNRC	Cc1c(C(=O)NC(C)c2cscc2)nnn1-c1cc2c(cc1)OCCO2	Cc1c(C(=O)NC(C)c2cscc2)nnn1-c1cc2c(cc1)OCCO2	Z2011985179	['Z2011985179', '1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[1-(thiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide', 'Z2011985179', '1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[1-(thiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide', None]	370.109961	1.62046	positive	enamdisc	pluskal_enamine_5009_F16_id
WPZBEHVDBWLTFN-UHFFFAOYSA-N	WPZBEHVDBWLTFN	C=CCN(C)c1c(C(=O)O)cc(S(N)(=O)=O)cc1	C=CCN(C)c1c(C(=O)O)cc(S(N)(=O)=O)cc1	1553629-71-2	"['1553629-71-2' '2-[methyl(prop-2-en-1-yl)amino]-5-sulfamoylbenzoic acid'
 '2-[methyl(prop-2-enyl)amino]-5-sulfamoylbenzoic acid'
 '2-(Allyl(methyl)amino)-5-sulfamoylbenzoic acid' 'starbld0027112'
 'AKOS020791435' 'EN300-6477183' 'Z1513816540']"	270.067428	0.1110700000000003	both	enamdisc	pluskal_enamine_5009_F16_id
LSGCKACEPZWJRR-UHFFFAOYSA-N	LSGCKACEPZWJRR	c1ccc(-c2nn(Cc3nc(-c4cc5c(cc4)OCO5)no3)nn2)cc1	c1ccc(-c2nn(Cc3nc(-c4cc5c(cc4)OCO5)no3)nn2)cc1	AKOS008164848	['AKOS008164848', '2-{[3-(1,3-dioxaindan-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-phenyl-2H-1,2,3,4-tetrazole', 'AKOS008164848', '2-{[3-(1,3-dioxaindan-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-phenyl-2H-1,2,3,4-tetrazole', None]	348.097088	0.4275299999999995	missing	enamdisc	pluskal_enamine_5009_F16_id
NGKLGHCNKRGXFG-UHFFFAOYSA-N	NGKLGHCNKRGXFG	CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1	CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1	Z438136346	['Z438136346', '2-(4-{[(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)carbamoyl]amino}piperidin-1-yl)-N-methylacetamide', 'Z438136346', '2-(4-{[(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)carbamoyl]amino}piperidin-1-yl)-N-methylacetamide', None]	336.252526	1.3207000000000004	both	enamdisc	pluskal_enamine_5009_F16_id
DHTXHBUUZWRQGR-UHFFFAOYSA-N	DHTXHBUUZWRQGR	Cc1c(C(N)=O)cc(NC2CCCN(c3ccccc3)C2=O)cc1	Cc1c(C(N)=O)cc(NC2CCCN(c3ccccc3)C2=O)cc1	Z1212989071	['Z1212989071', '2-methyl-5-[(2-oxo-1-phenylpiperidin-3-yl)amino]benzamide', 'Z1212989071', '2-methyl-5-[(2-oxo-1-phenylpiperidin-3-yl)amino]benzamide', None]	323.163377	1.83078	both	enamdisc	pluskal_enamine_5009_F16_id
WKGKPZREHRQLFI-UHFFFAOYSA-N	WKGKPZREHRQLFI	COCC(NS(=O)(=O)c1cnc(C(C)C)[nH]1)C(=O)O	COCC(NS(=O)(=O)c1cnc(C(C)C)[nH]1)C(=O)O	Z1738837010	['Z1738837010', '3-methoxy-2-[2-(propan-2-yl)-1H-imidazole-4-sulfonamido]propanoic acid', 'Z1738837010', '3-methoxy-2-[2-(propan-2-yl)-1H-imidazole-4-sulfonamido]propanoic acid', None]	291.088892	-0.2517199999999991	both	enamdisc	pluskal_enamine_5009_F16_id
JRVUZQVNIZZHKU-UHFFFAOYSA-N	JRVUZQVNIZZHKU	Cc1nnc(NC(=O)Cn2nc3CCCCCn3c2=O)s1	Cc1nnc(NC(=O)Cn2nc3CCCCCn3c2=O)s1	Z295649738	['Z295649738', 'N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide', 'N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide', 'Z295649738', 'N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide', None]	308.105545	0.9796799999999994	both	enamdisc	pluskal_enamine_5009_F16_id
JSHZPXSACBFBDS-UHFFFAOYSA-N	JSHZPXSACBFBDS	Cc1noc(C)c1C(C)(C)NC(=O)c1ncc(Br)cc1	Cc1noc(C)c1C(C)(C)NC(=O)c1ncc(Br)cc1	Z2094999309	"['Z2094999309'
 '5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]pyridine-2-carboxamide']"	337.042589	2.895200000000001	positive	enamdisc	pluskal_enamine_5009_F17_id
JEGWVSYZUQYWEO-UHFFFAOYSA-N	JEGWVSYZUQYWEO	CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1	CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1	Z3765904750	['Z3765904750', 'N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazolo[3,4-b]pyridin-5-amine', 'Z3765904750', 'N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazolo[3,4-b]pyridin-5-amine', None]	270.093917	2.32015	positive	enamdisc	pluskal_enamine_5009_F17_id
VVNDUZKUCHMLDB-UHFFFAOYSA-N	VVNDUZKUCHMLDB	Cc1cc(-n2ncc(NCc3nnc4n(C)c(=O)c5ccccc5n34)c2C)c(C)cc1	Cc1cc(-n2ncc(NCc3nnc4n(C)c(=O)c5ccccc5n34)c2C)c(C)cc1	Z1763900523	['Z1763900523', '1-({[1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]amino}methyl)-4-methyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one', 'Z1763900523', '1-({[1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]amino}methyl)-4-methyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one', None]	413.196408	2.7720600000000006	positive	enamdisc	pluskal_enamine_5009_F17_id
FDKLMZLJTPVBGP-UHFFFAOYSA-N	FDKLMZLJTPVBGP	Cc1nn(C)c2c1cc(S(=O)(=O)N1CCC(C)CC1)cn2	Cc1nn(C)c2c1cc(S(=O)(=O)N1CCC(C)CC1)cn2	Z1003141586	['Z1003141586', '1-({1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}sulfonyl)-4-methylpiperidine', 'Z1003141586', '1-({1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}sulfonyl)-4-methylpiperidine', None]	308.130697	1.1061799999999995	positive	enamdisc	pluskal_enamine_5009_F17_id
HNVSTBXLLDICMK-UHFFFAOYSA-N	HNVSTBXLLDICMK	CN(C)S(=O)(=O)c1cnc(NCc2ccccc2)cc1	CN(C)S(=O)(=O)c1cnc(NCc2ccccc2)cc1	6-(benzylamino)-N,N-dimethylpyridine-3-sulfonamide	"['6-(benzylamino)-N,N-dimethylpyridine-3-sulfonamide' 'AKOS002776777'
 'Z785179134']"	291.104148	1.40067	both	enamdisc	pluskal_enamine_5009_F17_id
AKAARVICNUHCNW-UHFFFAOYSA-N	AKAARVICNUHCNW	COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1	COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1	Z1511526019	['Z1511526019', 'N-(6-methoxypyrimidin-4-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide', 'Z1511526019', 'N-(6-methoxypyrimidin-4-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide', None]	370.121195	0.6929499999999991	both	enamdisc	pluskal_enamine_5009_F17_id
GNUQVKPBPLDMES-UHFFFAOYSA-N	GNUQVKPBPLDMES	CC1=Nc2ccccc2C12CCN(C(=O)Nc1cn(C)nc1)CC2	CC1=Nc2ccccc2C12CCN(C(=O)Nc1cn(C)nc1)CC2	CHEMBL5019334	"['CHEMBL5019334', 'Z2946154841', ""2-methyl-N-(1-methylpyrazol-4-yl)spiro[indole-3,4'-piperidine]-1'-carboxamide"", ""2-methyl-N-(1-methyl-1H-pyrazol-4-yl)spiro[indole-3,4'-piperidine]-1'-carboxamide"", 'CHEMBL5019334', ""2-methyl-N-(1-methyl-1H-pyrazol-4-yl)spiro[indole-3,4'-piperidine]-1'-carboxamide"", None]"	323.17461	2.2758700000000003	both	enamdisc	pluskal_enamine_5009_F17_id
RNTISKPPNWBPEU-UHFFFAOYSA-N	RNTISKPPNWBPEU	CCc1c(CNS(=O)(=O)c2c(C)c(C)cc(C(=O)O)c2)nccc1	CCc1c(CNS(=O)(=O)c2c(C)c(C)cc(C(=O)O)c2)nccc1	Z1541699785	['Z1541699785', '3-{[(3-ethylpyridin-2-yl)methyl]sulfamoyl}-4,5-dimethylbenzoic acid', 'Z1541699785', '3-{[(3-ethylpyridin-2-yl)methyl]sulfamoyl}-4,5-dimethylbenzoic acid', None]	348.114378	2.0559800000000004	both	enamdisc	pluskal_enamine_5009_F17_id
UBOWAILXKSZQKN-UHFFFAOYSA-N	UBOWAILXKSZQKN	Cc1c[nH]c(=O)n1-c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1	Cc1c[nH]c(=O)n1-c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1	Z842090206	['Z842090206', '5-methyl-1-(4-{4-[2-(morpholin-4-yl)-2-oxoethyl]piperazine-1-carbonyl}phenyl)-2,3-dihydro-1H-imidazol-2-one', 'Z842090206', '5-methyl-1-(4-{4-[2-(morpholin-4-yl)-2-oxoethyl]piperazine-1-carbonyl}phenyl)-2,3-dihydro-1H-imidazol-2-one', None]	413.206304	0.6910800000000008	positive	enamdisc	pluskal_enamine_5009_F18_id
CUAFETMMHIPOOQ-UHFFFAOYSA-N	CUAFETMMHIPOOQ	CCC1C(C(=O)O)CCN1S(=O)(=O)c1c2ncccc2ccc1C	CCC1C(C(=O)O)CCN1S(=O)(=O)c1c2ncccc2ccc1C	CHEMBL5026738	['CHEMBL5026738', 'AKOS033762371', '2-ethyl-1-[(7-methylquinolin-8-yl)sulfonyl]pyrrolidine-3-carboxylic acid', 'CHEMBL5026738', '2-ethyl-1-[(7-methylquinolin-8-yl)sulfonyl]pyrrolidine-3-carboxylic acid', None]	348.114378	1.82588	both	enamdisc	pluskal_enamine_5009_F18_id
TTXSCBSRKCFKJU-UHFFFAOYSA-N	TTXSCBSRKCFKJU	COC1(c2nc(-c3cc4ccccc4o3)no2)CCC1	COC1(c2nc(-c3cc4ccccc4o3)no2)CCC1	3-(1-benzofuran-2-yl)-5-(1-methoxycyclobutyl)-1,2,4-oxadiazole	['3-(1-benzofuran-2-yl)-5-(1-methoxycyclobutyl)-1,2,4-oxadiazole']	270.100442	2.6452500000000008	missing	enamdisc	pluskal_enamine_5009_F18_id
MHYUNYWLDKJMRL-UHFFFAOYSA-N	MHYUNYWLDKJMRL	O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12	O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12	CHEMBL4989903	['CHEMBL4989903', 'AKOS031502020', 'Z1873185671', '6-fluoro-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-benzotriazole-4-carboxamide', 'CHEMBL4989903', '6-fluoro-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-benzotriazole-4-carboxamide', None]	291.113153	-0.0339300000000001	both	enamdisc	pluskal_enamine_5009_F18_id
XNWQHWAXWSJYRQ-UHFFFAOYSA-N	XNWQHWAXWSJYRQ	CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1	CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1	N,N-dimethyl-2-[2-({[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)phenyl]acetamide	['N,N-dimethyl-2-[2-({[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)phenyl]acetamide']	370.121195	1.6119499999999998	both	enamdisc	pluskal_enamine_5009_F18_id
IUXMTYJKGIMPHV-UHFFFAOYSA-N	IUXMTYJKGIMPHV	Cc1nn(-c2cccc(NC(=O)c3nccnc3N)c2)c(C)c1	Cc1nn(-c2cccc(NC(=O)c3nccnc3N)c2)c(C)c1	AKOS034509366	['AKOS034509366', 'Z648490614', '3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]pyrazine-2-carboxamide', '3-amino-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carboxamide', 'AKOS034509366', '3-amino-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carboxamide', None]	308.138559	0.9982799999999998	positive	enamdisc	pluskal_enamine_5009_F18_id
SDMUAFQJOXHLMR-UHFFFAOYSA-N	SDMUAFQJOXHLMR	CCCc1nc(-c2nc3c(c(-c4ccccc4)cs3)c(=O)[nH]2)co1	CCCc1nc(-c2nc3c(c(-c4ccccc4)cs3)c(=O)[nH]2)co1	Z1980481317	['Z1980481317', '5-phenyl-2-(2-propyl-1,3-oxazol-4-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'Z1980481317', '5-phenyl-2-(2-propyl-1,3-oxazol-4-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	337.088498	3.9158200000000014	positive	enamdisc	pluskal_enamine_5009_F18_id
FDODDXHRZBQZRF-UHFFFAOYSA-N	FDODDXHRZBQZRF	Cc1nccn1CC1CCCN1C(=O)c1cc2c(cc1)n(C)cn2	Cc1nccn1CC1CCCN1C(=O)c1cc2c(cc1)n(C)cn2	Z1507090353	['Z1507090353', '(1-Methylbenzimidazol-5-yl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone', '1-methyl-5-{2-[(2-methyl-1H-imidazol-1-yl)methyl]pyrrolidine-1-carbonyl}-1H-1,3-benzodiazole', 'Z1507090353', '1-methyl-5-{2-[(2-methyl-1H-imidazol-1-yl)methyl]pyrrolidine-1-carbonyl}-1H-1,3-benzodiazole', None]	323.17461	1.84518	positive	enamdisc	pluskal_enamine_5009_F18_id
NLQCYPXFZFKWGT-UHFFFAOYSA-N	NLQCYPXFZFKWGT	CCCN(CC(=O)O)C(=O)c1c(C(C)C)scn1	CCCN(CC(=O)O)C(=O)c1c(C(C)C)scn1	Z2897071334	['Z2897071334', '2-{1-[5-(propan-2-yl)-1,3-thiazol-4-yl]-N-propylformamido}acetic acid', 'Z2897071334', '2-{1-[5-(propan-2-yl)-1,3-thiazol-4-yl]-N-propylformamido}acetic acid', None]	270.103813	2.09388	both	enamdisc	pluskal_enamine_5009_F19_id
VJWTZUOWECSDHV-UHFFFAOYSA-N	VJWTZUOWECSDHV	O=C(Nc1nc2c(cc1)CCC2)NC(c1ccccn1)C1CC1	O=C(Nc1nc2c(cc1)CCC2)NC(c1ccccn1)C1CC1	Z2952263467	['Z2952263467', '3-{5H,6H,7H-cyclopenta[b]pyridin-2-yl}-1-[cyclopropyl(pyridin-2-yl)methyl]urea', 'Z2952263467', '3-{5H,6H,7H-cyclopenta[b]pyridin-2-yl}-1-[cyclopropyl(pyridin-2-yl)methyl]urea', None]	308.163711	2.693360000000001	positive	enamdisc	pluskal_enamine_5009_F19_id
DEECCAUQKCISDE-UHFFFAOYSA-N	DEECCAUQKCISDE	CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ncc(F)cc2)c1	CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ncc(F)cc2)c1	Z1981644727	['Z1981644727', 'N-[3-(dimethylsulfamoyl)phenyl]-2-(5-fluoropyridin-2-yl)acetamide', 'Z1981644727', 'N-[3-(dimethylsulfamoyl)phenyl]-2-(5-fluoropyridin-2-yl)acetamide', None]	337.089641	1.1088700000000002	both	enamdisc	pluskal_enamine_5009_F19_id
INQAIANGBJESRI-UHFFFAOYSA-N	INQAIANGBJESRI	CC(C1CC1)N(Cc1ccccc1)S(=O)(=O)c1c[nH]c(C(=O)O)c1	CC(C1CC1)N(Cc1ccccc1)S(=O)(=O)c1c[nH]c(C(=O)O)c1	4-[benzyl(1-cyclopropylethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid	['4-[benzyl(1-cyclopropylethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid']	348.114378	2.48487	negative	enamdisc	pluskal_enamine_5009_F19_id
ROTUUUNOQCRMKQ-UHFFFAOYSA-N	ROTUUUNOQCRMKQ	Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1n[nH]c(=O)cc1	Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1n[nH]c(=O)cc1	Z1000274792	['Z1000274792', '5-methyl-1-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{3-[(pyridin-4-yl)carbamoyl]phenyl}-1H-pyrazole-4-carboxamide', 'Z1000274792', '5-methyl-1-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{3-[(pyridin-4-yl)carbamoyl]phenyl}-1H-pyrazole-4-carboxamide', None]	415.139287	1.94815	both	enamdisc	pluskal_enamine_5009_F19_id
SGILSDUNZTUVIX-UHFFFAOYSA-N	SGILSDUNZTUVIX	Cc1nc(C(=O)N2CC3(CCN(C(=O)c4cc(=O)n(C)cc4)C3)C2)c(C)o1	Cc1nc(C(=O)N2CC3(CCN(C(=O)c4cc(=O)n(C)cc4)C3)C2)c(C)o1	Z4020123403	['Z4020123403', '4-[2-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-2,6-diazaspiro[3.4]octane-6-carbonyl]-1-methyl-1,2-dihydropyridin-2-one', 'Z4020123403', '4-[2-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-2,6-diazaspiro[3.4]octane-6-carbonyl]-1-methyl-1,2-dihydropyridin-2-one', None]	370.164105	1.6594899999999997	positive	enamdisc	pluskal_enamine_5009_F19_id
WDEJGTUTUSGMDD-QWRGUYRKSA-N	WDEJGTUTUSGMDD	Cc1nn2cc(NC(=O)N3CC(O)CC3CO)ccc2n1	Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1	(2S,4S)-4-hydroxy-2-(hydroxymethyl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}pyrrolidine-1-carboxamide	['(2S,4S)-4-hydroxy-2-(hydroxymethyl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}pyrrolidine-1-carboxamide']	291.133139	-0.6524100000000006	both	enamdisc	pluskal_enamine_5009_F19_id
SPUFFVZWCZRHEN-UHFFFAOYSA-N	SPUFFVZWCZRHEN	CCN(CC)C(=O)c1ccc(NCc2cn3nccc3nc2)cc1	CCN(CC)C(=O)c1ccc(NCc2cn3nccc3nc2)cc1	Z983462168	['Z983462168', 'N,N-diethyl-4-[({pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]benzamide', 'Z983462168', 'N,N-diethyl-4-[({pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]benzamide', None]	323.17461	2.11916	positive	enamdisc	pluskal_enamine_5009_F19_id
OBPXAQCTWLPHIB-UHFFFAOYSA-N	OBPXAQCTWLPHIB	O=C1NCCN(C(=O)c2nc3c(nccc3)s2)C1c1cc(Br)ccc1	O=C1NCCN(C(=O)c2nc3c(nccc3)s2)C1c1cc(Br)ccc1	3-(3-bromophenyl)-4-{[1,3]thiazolo[5,4-b]pyridine-2-carbonyl}piperazin-2-one	['3-(3-bromophenyl)-4-{[1,3]thiazolo[5,4-b]pyridine-2-carbonyl}piperazin-2-one']	415.994259	2.229260000000001	positive	enamdisc	pluskal_enamine_5009_F20_id
RFYPRWXUTAUSER-UHFFFAOYSA-N	RFYPRWXUTAUSER	Cn1cc(NC(=O)C(c2ccccc2)c2ccccc2)cn1	Cn1cc(NC(=O)C(c2ccccc2)c2ccccc2)cn1	SCHEMBL4281439	['SCHEMBL4281439', 'Z373775594', 'N-(1-methyl-1H-pyrazol-4-yl)-2,2-diphenylacetamide', 'SCHEMBL4281439', 'N-(1-methyl-1H-pyrazol-4-yl)-2,2-diphenylacetamide', None]	291.137162	2.700670000000001	both	enamdisc	pluskal_enamine_5009_F20_id
LKSAPFABVCPBII-UHFFFAOYSA-N	LKSAPFABVCPBII	O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1	O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1	AKOS026253168	['AKOS026253168', 'Z1692968645', '1-{3-[3-(1H-imidazol-1-yl)propanamido]benzoyl}piperidine-2-carboxylic acid', 'AKOS026253168', '1-{3-[3-(1H-imidazol-1-yl)propanamido]benzoyl}piperidine-2-carboxylic acid', None]	370.164105	1.55588	both	enamdisc	pluskal_enamine_5009_F20_id
VGGRMRHQCXMULZ-UHFFFAOYSA-N	VGGRMRHQCXMULZ	Cc1nocc1CNc1ccc(-c2cn3CCCCc3n2)cc1	Cc1nocc1CNc1ccc(-c2cn3CCCCc3n2)cc1	Z2219208501	['Z2219208501', '4-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}-N-[(3-methyl-1,2-oxazol-4-yl)methyl]aniline', 'Z2219208501', '4-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}-N-[(3-methyl-1,2-oxazol-4-yl)methyl]aniline', None]	308.163711	2.870160000000001	positive	enamdisc	pluskal_enamine_5009_F20_id
SQUXXEGKLDPXBR-UHFFFAOYSA-N	SQUXXEGKLDPXBR	CS(=O)(=O)c1cnc(NCC2(O)CCCC2)cc1	CS(=O)(=O)c1cnc(NCC2(O)CCCC2)cc1	Z2089700680	['Z2089700680', '1-{[(5-methanesulfonylpyridin-2-yl)amino]methyl}cyclopentan-1-ol', 'Z2089700680', '1-{[(5-methanesulfonylpyridin-2-yl)amino]methyl}cyclopentan-1-ol', None]	270.103813	0.7134799999999993	both	enamdisc	pluskal_enamine_5009_F20_id
RUSISAXBINRFIG-UHFFFAOYSA-N	RUSISAXBINRFIG	Cc1cc(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c(C)cc1	Cc1cc(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c(C)cc1	Z1738532455	['Z1738532455', '3-(2,5-dimethylbenzenesulfonamido)-2-[(pyridin-2-yl)methyl]propanoic acid', 'Z1738532455', '3-(2,5-dimethylbenzenesulfonamido)-2-[(pyridin-2-yl)methyl]propanoic acid', None]	348.114378	1.6481	both	enamdisc	pluskal_enamine_5009_F20_id
ZLQUXFLMINLDOY-UHFFFAOYSA-N	ZLQUXFLMINLDOY	CC(C)(C)c1nnc(C(=O)NCC2CCC3(CCOCC3)O2)o1	CC(C)(C)c1nnc(C(=O)NCC2CCC3(CCOCC3)O2)o1	Z2994421349	['Z2994421349', '5-tert-butyl-N-(1,8-dioxaspiro[4.5]decan-2-ylmethyl)-1,3,4-oxadiazole-2-carboxamide', '5-tert-butyl-N-({1,8-dioxaspiro[4.5]decan-2-yl}methyl)-1,3,4-oxadiazole-2-carboxamide', 'Z2994421349', '5-tert-butyl-N-({1,8-dioxaspiro[4.5]decan-2-yl}methyl)-1,3,4-oxadiazole-2-carboxamide', None]	323.184506	1.7156799999999996	positive	enamdisc	pluskal_enamine_5009_F20_id
KYUOTWYBXSUBAW-UHFFFAOYSA-N	KYUOTWYBXSUBAW	CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1	CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1	Z2088660039	['Z2088660039', '1-(5-methanesulfonylpyridin-2-yl)-4-[(thiophen-2-yl)methyl]piperazine', 'Z2088660039', '1-(5-methanesulfonylpyridin-2-yl)-4-[(thiophen-2-yl)methyl]piperazine', None]	337.091869	1.3254699999999997	positive	enamdisc	pluskal_enamine_5009_F20_id
BXHPUUFSQZPQLM-UHFFFAOYSA-N	BXHPUUFSQZPQLM	Cc1c(CNc2nc(-c3cnccc3)nc(C(F)(F)F)c2)cnn1C	Cc1c(CNc2nc(-c3cnccc3)nc(C(F)(F)F)c2)cnn1C	AKOS033399299	['AKOS033399299', 'Z1526954739', 'N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-amine', 'AKOS033399299', 'N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-amine', None]	348.131029	2.2866600000000004	both	enamdisc	pluskal_enamine_5009_F21_id
ZGEHYJLSVFRMRO-UHFFFAOYSA-N	ZGEHYJLSVFRMRO	O=C(c1csnn1)N(CCC1CC2CCC1C2)C1CC1	O=C(c1csnn1)N(CCC1CC2CCC1C2)C1CC1	Z1030577026	['Z1030577026', 'N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-cyclopropylthiadiazole-4-carboxamide', 'N-(2-{bicyclo[2.2.1]heptan-2-yl}ethyl)-N-cyclopropyl-1,2,3-thiadiazole-4-carboxamide', 'Z1030577026', 'N-(2-{bicyclo[2.2.1]heptan-2-yl}ethyl)-N-cyclopropyl-1,2,3-thiadiazole-4-carboxamide', None]	291.140533	2.914290000000001	positive	enamdisc	pluskal_enamine_5009_F21_id
VFEUGVABJXYISI-UHFFFAOYSA-N	VFEUGVABJXYISI	Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1	Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1	Z1661265601	['Z1661265601', '2-(5-{2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine', 'Z1661265601', '2-(5-{2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine', None]	337.097503	2.23644	positive	enamdisc	pluskal_enamine_5009_F21_id
KPLOTMIVOHBIPD-UHFFFAOYSA-N	KPLOTMIVOHBIPD	COc1cc2c(cc1)nc(C(=O)N1CCCCC1)cc2	COc1cc2c(cc1)nc(C(=O)N1CCCCC1)cc2	Z218003740	['Z218003740', '6-methoxy-2-(piperidine-1-carbonyl)quinoline', 'Z218003740', '6-methoxy-2-(piperidine-1-carbonyl)quinoline', None]	270.136828	1.92396	positive	enamdisc	pluskal_enamine_5009_F21_id
DYMZUODHTFLZNB-UHFFFAOYSA-N	DYMZUODHTFLZNB	O=C(c1cc(F)ccc1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2)CC1	O=C(c1cc(F)ccc1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2)CC1	AKOS008520779	['AKOS008520779', 'Z29519831', '[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone', '1-(3,4-dichlorobenzenesulfonyl)-4-(3-fluorobenzoyl)piperazine', 'AKOS008520779', '1-(3,4-dichlorobenzenesulfonyl)-4-(3-fluorobenzoyl)piperazine', None]	416.016447	3.116480000000002	negative	enamdisc	pluskal_enamine_5009_F21_id
RJSWIFHTZNDJHV-HTAVTVPLSA-N	RJSWIFHTZNDJHV	O=C(NCC1CCCC(C(F)(F)F)C1)NCC1CCCO1	O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1	AKOS032036940	['AKOS032036940', 'Z2293814863', '3-{[(2R)-oxolan-2-yl]methyl}-1-{[3-(trifluoromethyl)cyclohexyl]methyl}urea', 'AKOS032036940', '3-{[(2R)-oxolan-2-yl]methyl}-1-{[3-(trifluoromethyl)cyclohexyl]methyl}urea', None]	308.171163	2.8333000000000013	both	enamdisc	pluskal_enamine_5009_F21_id
QSHUTHSVIBCOIP-UHFFFAOYSA-N	QSHUTHSVIBCOIP	CCOC(=O)c1noc(C(=O)NCC2(CN(C)C)CCCC2)c1	CCOC(=O)c1noc(C(=O)NCC2(CN(C)C)CCCC2)c1	Z2273199645	['Z2273199645', 'ethyl 5-[({1-[(dimethylamino)methyl]cyclopentyl}methyl)carbamoyl]-1,2-oxazole-3-carboxylate', 'Z2273199645', 'ethyl 5-[({1-[(dimethylamino)methyl]cyclopentyl}methyl)carbamoyl]-1,2-oxazole-3-carboxylate', None]	323.184506	1.593679999999999	positive	enamdisc	pluskal_enamine_5009_F21_id
SJMRTGSSLADHCR-UHFFFAOYSA-N	SJMRTGSSLADHCR	CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1	CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1	Z1095939201	['Z1095939201', 'N-(1,3-dioxaindan-5-yl)-1-[1-(2-fluorophenyl)ethyl]piperidine-4-carboxamide', 'Z1095939201', 'N-(1,3-dioxaindan-5-yl)-1-[1-(2-fluorophenyl)ethyl]piperidine-4-carboxamide', None]	370.169271	2.6059600000000005	both	enamdisc	pluskal_enamine_5009_F21_id
IBEXWNQSEIZSTM-UHFFFAOYSA-N	IBEXWNQSEIZSTM	COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1	COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1	AKOS010025173	['AKOS010025173', 'Z565902072', '4-[[2-(3-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid', '4-[2-(3-methoxyphenyl)acetamido]cyclohexane-1-carboxylic acid', 'AKOS010025173', '4-[2-(3-methoxyphenyl)acetamido]cyclohexane-1-carboxylic acid', None]	291.147058	1.4801799999999994	both	enamdisc	pluskal_enamine_5009_F22_id
NAQAUDCQTAPWPB-MJGOQNOKSA-N	NAQAUDCQTAPWPB	CN(CCOc1ccccc1F)C(=O)C1CC(O)CN1C(=O)OCc1ccccc1	CN(CCOc1ccccc1F)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1	Z1083048832	['Z1083048832', 'benzyl (2S,4R)-2-{[2-(2-fluorophenoxy)ethyl](methyl)carbamoyl}-4-hydroxypyrrolidine-1-carboxylate', 'Z1083048832', 'benzyl (2S,4R)-2-{[2-(2-fluorophenoxy)ethyl](methyl)carbamoyl}-4-hydroxypyrrolidine-1-carboxylate', None]	416.17475	1.91778	both	enamdisc	pluskal_enamine_5009_F22_id
PSFHCWSINLQVFG-UHFFFAOYSA-N	PSFHCWSINLQVFG	COc1nccc(C(=O)N2CCC(C(F)(F)F)c3ccccc32)n1	COc1nccc(C(=O)N2CCC(C(F)(F)F)c3ccccc32)n1	Z2960016160	['Z2960016160', '1-(2-methoxypyrimidine-4-carbonyl)-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline', 'Z2960016160', '1-(2-methoxypyrimidine-4-carbonyl)-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline', None]	337.103811	2.2291600000000003	positive	enamdisc	pluskal_enamine_5009_F22_id
IKTQLZDUFHQMBY-UHFFFAOYSA-N	IKTQLZDUFHQMBY	Cc1nc(C2CCN(C(=O)c3ccccc3C)C2)n[nH]1	Cc1nc(C2CCN(C(=O)c3ccccc3C)C2)n[nH]1	Z2335323010	['Z2335323010', '5-methyl-3-[1-(2-methylbenzoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole', 'Z2335323010', '5-methyl-3-[1-(2-methylbenzoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole', None]	270.148061	1.8324	both	enamdisc	pluskal_enamine_5009_F22_id
OSEOWUZNKCPURB-UHFFFAOYSA-N	OSEOWUZNKCPURB	CC(C(=O)Nc1c(Cl)ccc(Cl)c1)N1CCn2ccnc12	CC(C(=O)Nc1c(Cl)ccc(Cl)c1)N1CCn2ccnc12	Z2951989873	['Z2951989873', '2-{1H,2H,3H-[1,3]diazolo[1,2-a]imidazol-1-yl}-N-(2,5-dichlorophenyl)propanamide', 'Z2951989873', '2-{1H,2H,3H-[1,3]diazolo[1,2-a]imidazol-1-yl}-N-(2,5-dichlorophenyl)propanamide', None]	324.054466	2.27588	positive	enamdisc	pluskal_enamine_5009_F22_id
NZSAQQBJKLWZTC-UHFFFAOYSA-N	NZSAQQBJKLWZTC	Cc1cc(C(CNC(=O)c2c(C3CC3)ccs2)N2CCOCC2)ccc1	Cc1cc(C(CNC(=O)c2c(C3CC3)ccs2)N2CCOCC2)ccc1	Z899351360	['Z899351360', '3-cyclopropyl-N-[2-(3-methylphenyl)-2-(morpholin-4-yl)ethyl]thiophene-2-carboxamide', 'Z899351360', '3-cyclopropyl-N-[2-(3-methylphenyl)-2-(morpholin-4-yl)ethyl]thiophene-2-carboxamide', None]	370.171499	3.5183800000000023	positive	enamdisc	pluskal_enamine_5009_F22_id
BTFWICBAIGJIAC-UHFFFAOYSA-N	BTFWICBAIGJIAC	O=C(O)C1(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	O=C(O)C1(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	AKOS033725326	['AKOS033725326', '1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzenesulfonamido]cyclopropane-1-carboxylic acid', 'AKOS033725326', '1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzenesulfonamido]cyclopropane-1-carboxylic acid', None]	309.053175	-0.7402199999999997	negative	enamdisc	pluskal_enamine_5009_F22_id
TZYVVLJSBAFNJY-UHFFFAOYSA-N	TZYVVLJSBAFNJY	COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1	COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1	Z2844914760	['Z2844914760', '2-[4-(4-chloro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-N-cyclohexylacetamide', 'Z2844914760', '2-[4-(4-chloro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-N-cyclohexylacetamide', None]	348.135304	2.21357	both	enamdisc	pluskal_enamine_5009_F22_id
YHMDFUUDUDXRGX-UHFFFAOYSA-N	YHMDFUUDUDXRGX	CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1	CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1	N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide	['N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide', 'Z13682470', 'N-methyl-2-({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamide', 'N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide', 'N-methyl-2-({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamide', None]	309.060569	1.95554	both	enamdisc	pluskal_enamine_5009_G3_id
MIPVNHFRDLGIFL-UHFFFAOYSA-N	MIPVNHFRDLGIFL	O=c1c2c(ncn1Cc1nocc1)n(CCOc1ccccc1)nc2	O=c1c2c(ncn1Cc1nocc1)n(CCOc1ccccc1)nc2	Z1449546176	['Z1449546176', '5-[(1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z1449546176', '5-[(1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	337.117489	1.66265	positive	enamdisc	pluskal_enamine_5009_G3_id
KRDBETJMTPUOAL-UHFFFAOYSA-N	KRDBETJMTPUOAL	CCc1c(NC(=O)NCc2c(C)n(C)nc2C)c(C)no1	CCc1c(NC(=O)NCc2c(C)n(C)nc2C)c(C)no1	AKOS033403609	['AKOS033403609', '3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea', 'AKOS033403609', '3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea', None]	291.169525	1.5632999999999997	both	enamdisc	pluskal_enamine_5009_G3_id
FOESWGHDQZMOAW-UHFFFAOYSA-N	FOESWGHDQZMOAW	CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1	CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1	AKOS005897590	['AKOS005897590', 'Z440613090', '1-[methyl(oxan-4-yl)carbamoyl]piperidine-3-carboxylic acid', 'AKOS005897590', '1-[methyl(oxan-4-yl)carbamoyl]piperidine-3-carboxylic acid', None]	270.157957	1.0138	both	enamdisc	pluskal_enamine_5009_G3_id
PXQQYEUVZDJBNA-UHFFFAOYSA-N	PXQQYEUVZDJBNA	Cc1cc(S(=O)(=O)N(CC(=O)O)Cc2cnccc2)c(C)o1	Cc1cc(S(=O)(=O)N(CC(=O)O)Cc2cnccc2)c(C)o1	Z1739011880	['Z1739011880', '2-{N-[(pyridin-3-yl)methyl]-2,5-dimethylfuran-3-sulfonamido}acetic acid', 'Z1739011880', '2-{N-[(pyridin-3-yl)methyl]-2,5-dimethylfuran-3-sulfonamido}acetic acid', None]	324.077993	1.2947999999999995	both	enamdisc	pluskal_enamine_5009_G3_id
NHMXSLQIISXSND-UHFFFAOYSA-N	NHMXSLQIISXSND	Cn1c(=O)[nH]c2c1ccc(C(=O)N1CCC(Oc3ccccc3Cl)C1)c2	Cn1c(=O)[nH]c2c1ccc(C(=O)N1CCC(Oc3ccccc3Cl)C1)c2	5-[3-(2-chlorophenoxy)pyrrolidine-1-carbonyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one	['5-[3-(2-chlorophenoxy)pyrrolidine-1-carbonyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one']	371.103669	2.767850000000001	both	enamdisc	pluskal_enamine_5009_G3_id
DPFNLKWUSIRQAA-UHFFFAOYSA-N	DPFNLKWUSIRQAA	CC(NC(=O)c1c(-c2ccc(Cl)cc2)[nH]nc1)c1cc(NS(C)(=O)=O)ccc1	CC(NC(=O)c1c(-c2ccc(Cl)cc2)[nH]nc1)c1cc(NS(C)(=O)=O)ccc1	Z649125804	['Z649125804', '3-(4-chlorophenyl)-N-[1-(3-methanesulfonamidophenyl)ethyl]-1H-pyrazole-4-carboxamide', 'Z649125804', '3-(4-chlorophenyl)-N-[1-(3-methanesulfonamidophenyl)ethyl]-1H-pyrazole-4-carboxamide', None]	418.086639	2.722550000000001	both	enamdisc	pluskal_enamine_5009_G3_id
YBAQQNSIEHBXCW-UHFFFAOYSA-N	YBAQQNSIEHBXCW	Cc1c(C(=O)N2CCC(n3cnc4ccccc4c3=O)CC2)cncc1	Cc1c(C(=O)N2CCC(n3cnc4ccccc4c3=O)CC2)cncc1	Z3091839195	['Z3091839195', '3-[1-(4-methylpyridine-3-carbonyl)piperidin-4-yl]-3,4-dihydroquinazolin-4-one', 'Z3091839195', '3-[1-(4-methylpyridine-3-carbonyl)piperidin-4-yl]-3,4-dihydroquinazolin-4-one', None]	348.158626	2.9392700000000014	positive	enamdisc	pluskal_enamine_5009_G3_id
AYZYWWNFZTYGAV-UHFFFAOYSA-N	AYZYWWNFZTYGAV	Cc1cc(N(C)CC2COc3ccccc3O2)nc(-c2cnccc2)n1	Cc1cc(N(C)CC2COc3ccccc3O2)nc(-c2cnccc2)n1	Z728950358	['Z728950358', 'N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine', 'Z728950358', 'N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine', None]	348.158626	1.38306	positive	enamdisc	pluskal_enamine_5009_G4_id
GMVDOUAODUTUEE-UHFFFAOYSA-N	GMVDOUAODUTUEE	Nc1c(C(=O)Nc2ccccc2Nc2ccccc2)[nH]c(=O)[nH]c1=O	Nc1c(C(=O)Nc2ccccc2Nc2ccccc2)[nH]c(=O)[nH]c1=O	AKOS033463592	['AKOS033463592', '5-amino-2,6-dioxo-N-[2-(phenylamino)phenyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide', 'AKOS033463592', '5-amino-2,6-dioxo-N-[2-(phenylamino)phenyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide', None]	337.117489	1.86393	both	enamdisc	pluskal_enamine_5009_G4_id
SCYSAESDOUDAEC-UHFFFAOYSA-N	SCYSAESDOUDAEC	CCOC(=O)N1CCC(NCC2CCCC2O)CC1	CCOC(=O)N1CCC(NCC2CCCC2O)CC1	AKOS015176439	['AKOS015176439', 'Z1268475114', 'ethyl 4-{[(2-hydroxycyclopentyl)methyl]amino}piperidine-1-carboxylate', 'AKOS015176439', 'ethyl 4-{[(2-hydroxycyclopentyl)methyl]amino}piperidine-1-carboxylate', None]	270.194343	1.3579	positive	enamdisc	pluskal_enamine_5009_G4_id
XJJSKMHONMZJCL-UHFFFAOYSA-N	XJJSKMHONMZJCL	O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1	O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1	AKOS032993575	['AKOS032993575', 'Z1028059864', '3-{[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', 'AKOS032993575', '3-{[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', None]	371.213282	2.057789999999999	both	enamdisc	pluskal_enamine_5009_G4_id
PTTNLKZQWGYEEM-UHFFFAOYSA-N	PTTNLKZQWGYEEM	CNC(=O)CNC(=O)c1cc(NC2CCN(c3cc(F)c(Cl)cc3)C2=O)ccc1	CNC(=O)CNC(=O)c1cc(NC2CCN(c3cc(F)c(Cl)cc3)C2=O)ccc1	Z2000194366	['Z2000194366', '2-[(3-{[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]amino}phenyl)formamido]-N-methylacetamide', 'Z2000194366', '2-[(3-{[1-(4-chloro-3-fluorophenyl)-2-oxopyrrolidin-3-yl]amino}phenyl)formamido]-N-methylacetamide', None]	418.120796	1.3563699999999996	both	enamdisc	pluskal_enamine_5009_G4_id
LKGWKCYSORGSGJ-UHFFFAOYSA-N	LKGWKCYSORGSGJ	CC(C)(Oc1c(-c2cncc(C#N)c2)cc2CCOc2c1)C(=O)O	CC(C)(Oc1c(-c2cncc(C#N)c2)cc2CCOc2c1)C(=O)O	2-{[5-(5-cyanopyridin-3-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy}-2-methylpropanoic acid	['2-{[5-(5-cyanopyridin-3-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy}-2-methylpropanoic acid']	324.111007	1.38292	both	enamdisc	pluskal_enamine_5009_G4_id
CTJWFVHLMPSIPN-UHFFFAOYSA-N	CTJWFVHLMPSIPN	O=c1cnc2c(ccc(S(=O)(=O)N3CCCC(O)C3)c2)[nH]1	O=c1cnc2c(ccc(S(=O)(=O)N3CCCC(O)C3)c2)[nH]1	Z2234066329	['Z2234066329', '6-[(3-hydroxypiperidin-1-yl)sulfonyl]-1,2-dihydroquinoxalin-2-one', 'Z2234066329', '6-[(3-hydroxypiperidin-1-yl)sulfonyl]-1,2-dihydroquinoxalin-2-one', None]	309.078327	0.43196	negative	enamdisc	pluskal_enamine_5009_G4_id
OFBNXTCXWCLXGI-UHFFFAOYSA-N	OFBNXTCXWCLXGI	CC1(C(=O)N2CCN(c3ccccc3F)CC2)CCNC1	CC1(C(=O)N2CCN(c3ccccc3F)CC2)CCNC1	AKOS012441319	['AKOS012441319', 'Z1095304260', '1-(2-fluorophenyl)-4-(3-methylpyrrolidine-3-carbonyl)piperazine', 'AKOS012441319', '1-(2-fluorophenyl)-4-(3-methylpyrrolidine-3-carbonyl)piperazine', None]	291.174691	1.09329	positive	enamdisc	pluskal_enamine_5009_G4_id
DOXZQVZTYDPOHV-UHFFFAOYSA-N	DOXZQVZTYDPOHV	CCC(=O)N1CCCCC1c1nc(C2CCCCC2)no1	CCC(=O)N1CCCCC1c1nc(C2CCCCC2)no1	Z2068376729	['Z2068376729', '1-[2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one', 'Z2068376729', '1-[2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one', None]	291.194677	3.4714800000000023	positive	enamdisc	pluskal_enamine_5009_G5_id
WLIJUDYWLFMOIC-UHFFFAOYSA-N	WLIJUDYWLFMOIC	COCCS(=O)(=O)N1CCOc2c1ccc(C)c2	COCCS(=O)(=O)N1CCOc2c1ccc(C)c2	Z1260608089	['Z1260608089', '4-(2-methoxyethanesulfonyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine', 'Z1260608089', '4-(2-methoxyethanesulfonyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine', None]	271.087829	0.2722900000000008	missing	enamdisc	pluskal_enamine_5009_G5_id
HXHCRUJALBUEFB-UHFFFAOYSA-N	HXHCRUJALBUEFB	CC1CN(C(=O)c2cc(N3CCCS3(=O)=O)ccc2)CCO1	CC1CN(C(=O)c2cc(N3CCCS3(=O)=O)ccc2)CCO1	Z225760586	['Z225760586', '[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(2-methylmorpholin-4-yl)methanone', '2-[3-(2-methylmorpholine-4-carbonyl)phenyl]-1lambda6,2-thiazolidine-1,1-dione', 'Z225760586', '2-[3-(2-methylmorpholine-4-carbonyl)phenyl]-1lambda6,2-thiazolidine-1,1-dione', None]	324.114378	0.65208	positive	enamdisc	pluskal_enamine_5009_G5_id
PJUSGGGIHGVXSK-UHFFFAOYSA-N	PJUSGGGIHGVXSK	CC1CCN(C(=O)c2c(Cl)ccc(N3CCNC3=O)c2)CC1O	CC1CCN(C(=O)c2c(Cl)ccc(N3CCNC3=O)c2)CC1O	1-[4-chloro-3-(3-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]imidazolidin-2-one	['1-[4-chloro-3-(3-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]imidazolidin-2-one']	337.119319	1.27718	both	enamdisc	pluskal_enamine_5009_G5_id
SSRUADKMODCJPZ-ODFWGIBRSA-N	SSRUADKMODCJPZ	CC(C)OCc1ccccc1CC(=O)NC1CC(Cn2cccn2)CC1O	CC(C)OCc1ccccc1CC(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O	Z3687013340	['Z3687013340', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-2-{2-[(propan-2-yloxy)methyl]phenyl}acetamide', 'Z3687013340', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-2-{2-[(propan-2-yloxy)methyl]phenyl}acetamide', None]	371.220892	2.19708	both	enamdisc	pluskal_enamine_5009_G5_id
CQRJQIXFANVQDM-UHFFFAOYSA-N	CQRJQIXFANVQDM	Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1	Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1	AKOS033291737	['AKOS033291737', 'Z1364077911', 'N-{[3-fluoro-4-(hydroxymethyl)phenyl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)morpholine-4-carboxamide', 'AKOS033291737', 'N-{[3-fluoro-4-(hydroxymethyl)phenyl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)morpholine-4-carboxamide', None]	348.159769	1.17047	both	enamdisc	pluskal_enamine_5009_G5_id
ZNXUADSMNPSJDS-UHFFFAOYSA-N	ZNXUADSMNPSJDS	CC1=CC(C)CN(S(=O)(=O)c2cc(C)c(C(=O)O)cc2)C1	CC1=CC(C)CN(S(=O)(=O)c2cc(C)c(C(=O)O)cc2)C1	AKOS033755251	['AKOS033755251', 'Z2066275834', '4-[(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylbenzoic acid', '4-[(3,5-dimethyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-2-methylbenzoic acid', 'AKOS033755251', '4-[(3,5-dimethyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-2-methylbenzoic acid', None]	309.103479	2.0624900000000004	negative	enamdisc	pluskal_enamine_5009_G5_id
ZFDYUWZEAIUQET-UHFFFAOYSA-N	ZFDYUWZEAIUQET	O=C(NCc1cc(Cn2cncn2)ccc1)C1CCCN1c1c2ccsc2ncn1	O=C(NCc1cc(Cn2cncn2)ccc1)C1CCCN1c1c2ccsc2ncn1	Z1102193592	['Z1102193592', '1-{thieno[2,3-d]pyrimidin-4-yl}-N-({3-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)pyrrolidine-2-carboxamide', 'Z1102193592', '1-{thieno[2,3-d]pyrimidin-4-yl}-N-({3-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)pyrrolidine-2-carboxamide', None]	419.152829	1.6978499999999992	both	enamdisc	pluskal_enamine_5009_G5_id
WXMOHSHAIVZBLE-UHFFFAOYSA-N	WXMOHSHAIVZBLE	O=C(O)CCC1CCCCN1C(=O)NCc1cc(Cl)ccc1	O=C(O)CCC1CCCCN1C(=O)NCc1cc(Cl)ccc1	3-(1-{[(3-chlorophenyl)methyl]carbamoyl}piperidin-2-yl)propanoic acid	['3-(1-{[(3-chlorophenyl)methyl]carbamoyl}piperidin-2-yl)propanoic acid']	324.12407	3.214190000000001	both	enamdisc	pluskal_enamine_5009_G6_id
BCFNHCKVORVLRK-UHFFFAOYSA-N	BCFNHCKVORVLRK	O=C(Cc1c(C(=O)N2CCCCC2)cccc1Cl)N1CCCCC1	O=C(Cc1c(C(=O)N2CCCCC2)cccc1Cl)N1CCCCC1	Z2795682408	['Z2795682408', '2-[2-chloro-6-(piperidine-1-carbonyl)phenyl]-1-(piperidin-1-yl)ethan-1-one', 'Z2795682408', '2-[2-chloro-6-(piperidine-1-carbonyl)phenyl]-1-(piperidin-1-yl)ethan-1-one', None]	348.160456	3.4116800000000023	positive	enamdisc	pluskal_enamine_5009_G6_id
GHDIVXLUZBKAGL-UHFFFAOYSA-N	GHDIVXLUZBKAGL	O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2	O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2	Z1508662959	['Z1508662959', 'N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide', 'Z1508662959', 'N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide', None]	309.122575	1.6660399999999995	positive	enamdisc	pluskal_enamine_5009_G6_id
XXGPMURUFPKMOM-KRWDZBQOSA-N	XXGPMURUFPKMOM	CCc1c(CN(C)C(=O)C2CCCN2C(=O)NC(C)C)c2ccccc2o1	CCc1c(CN(C)C(=O)[C@@H]2CCCN2C(=O)NC(C)C)c2ccccc2o1	AKOS034795425	['AKOS034795425', 'Z1419138117', '(2S)-N2-[(2-ethyl-1-benzofuran-3-yl)methyl]-N2-methyl-N1-(propan-2-yl)pyrrolidine-1,2-dicarboxamide', 'AKOS034795425', '(2S)-N2-[(2-ethyl-1-benzofuran-3-yl)methyl]-N2-methyl-N1-(propan-2-yl)pyrrolidine-1,2-dicarboxamide', None]	371.220892	2.9981600000000013	positive	enamdisc	pluskal_enamine_5009_G6_id
OOLHXAGEMNLWBO-UHFFFAOYSA-N	OOLHXAGEMNLWBO	FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1	FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1	Z359355646	['Z359355646', '6-(piperidin-1-yl)-2-(trifluoromethyl)-9H-purine', 'Z359355646', '6-(piperidin-1-yl)-2-(trifluoromethyl)-9H-purine', None]	271.10448	1.49826	both	enamdisc	pluskal_enamine_5009_G6_id
XBPQKPCWDIYXOM-UHFFFAOYSA-N	XBPQKPCWDIYXOM	CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1	CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1	AKOS026818669	['AKOS026818669', 'Z2368609460', '4-(propan-2-yloxy)-6-[4-(pyrrolidin-3-yl)piperazin-1-yl]pyrimidine', 'AKOS026818669', '4-(propan-2-yloxy)-6-[4-(pyrrolidin-3-yl)piperazin-1-yl]pyrimidine', None]	291.20591	-0.0953199999999978	positive	enamdisc	pluskal_enamine_5009_G6_id
HNJDINRBKGWXEA-YARHKQPVSA-N	HNJDINRBKGWXEA	O=C(C1CC2CCCCC2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1	O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1	Z4081386277	['Z4081386277', '1-[(2S,3aS,7aS)-1-(naphthalene-2-carbonyl)-octahydro-1H-indole-2-carbonyl]azepan-4-ol', 'Z4081386277', '1-[(2S,3aS,7aS)-1-(naphthalene-2-carbonyl)-octahydro-1H-indole-2-carbonyl]azepan-4-ol', None]	420.241293	3.503370000000002	both	enamdisc	pluskal_enamine_5009_G6_id
QFUNHWHMWDSLCB-UHFFFAOYSA-N	QFUNHWHMWDSLCB	CC1CCN(S(=O)(=O)NC2CCN(c3ccccc3)C2=O)CC1	CC1CCN(S(=O)(=O)NC2CCN(c3ccccc3)C2=O)CC1	4-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)piperidine-1-sulfonamide	['4-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)piperidine-1-sulfonamide']	337.146013	0.9775900000000002	positive	enamdisc	pluskal_enamine_5009_G6_id
OLUSVVSCYACWKL-UHFFFAOYSA-N	OLUSVVSCYACWKL	O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1	O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1	Z2923346904	['Z2923346904', 'N-{5-azaspiro[3.4]octan-8-yl}-1-(cyclobutylmethyl)-1H-pyrazole-5-sulfonamide', 'Z2923346904', 'N-{5-azaspiro[3.4]octan-8-yl}-1-(cyclobutylmethyl)-1H-pyrazole-5-sulfonamide', None]	324.161997	1.1380899999999992	both	enamdisc	pluskal_enamine_5009_G7_id
TZVKKXKFHIZYHD-UHFFFAOYSA-N	TZVKKXKFHIZYHD	Cc1cc(CNc2nnc(C(F)F)o2)cc(N2CCCC2)n1	Cc1cc(CNc2nnc(C(F)F)o2)cc(N2CCCC2)n1	Z2213999601	['Z2213999601', '5-(difluoromethyl)-N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}-1,3,4-oxadiazol-2-amine', 'Z2213999601', '5-(difluoromethyl)-N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}-1,3,4-oxadiazol-2-amine', None]	309.140117	1.99757	both	enamdisc	pluskal_enamine_5009_G7_id
FBPKPHAZJDJDHC-UHFFFAOYSA-N	FBPKPHAZJDJDHC	Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3nc4c(cc3)[nH]c(=O)[nH]4)CC2=O)cc1	Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3nc4c(cc3)[nH]c(=O)[nH]4)CC2=O)cc1	Z2085883912	['Z2085883912', '4-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-4-oxo-N-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}butanamide', 'Z2085883912', '4-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-4-oxo-N-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}butanamide', None]	422.170253	0.8092599999999999	both	enamdisc	pluskal_enamine_5009_G7_id
NOIWLWBACHBVTQ-UHFFFAOYSA-N	NOIWLWBACHBVTQ	O=C(NCC12CCC(CC1)C2)N1CCC(N2CCCC2)C1	O=C(NCC12CCC(CC1)C2)N1CCC(N2CCCC2)C1	Z1523466540	"['Z1523466540', ""N-({bicyclo[2.2.1]heptan-1-yl}methyl)-[1,3'-bipyrrolidine]-1'-carboxamide"", 'Z1523466540', ""N-({bicyclo[2.2.1]heptan-1-yl}methyl)-[1,3'-bipyrrolidine]-1'-carboxamide"", None]"	291.231063	2.446400000000001	positive	enamdisc	pluskal_enamine_5009_G7_id
ANLVKYPXMPVGBU-UHFFFAOYSA-N	ANLVKYPXMPVGBU	CS(=O)(=O)Nc1cccc2c1CCN(C(=O)NCC1CCC1)C2	CS(=O)(=O)Nc1cccc2c1CCN(C(=O)NCC1CCC1)C2	Z788825794	['Z788825794', 'N-(cyclobutylmethyl)-5-methanesulfonamido-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z788825794', 'N-(cyclobutylmethyl)-5-methanesulfonamido-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	337.146013	1.435869999999999	both	enamdisc	pluskal_enamine_5009_G7_id
XXLCSOQIAUKHQX-UHFFFAOYSA-N	XXLCSOQIAUKHQX	NCc1ccc(-c2noc(C3CC4CCC3O4)n2)cc1	NCc1ccc(-c2noc(C3CC4CCC3O4)n2)cc1	1-[4-(5-{7-oxabicyclo[2.2.1]heptan-2-yl}-1,2,4-oxadiazol-3-yl)phenyl]methanamine	['1-[4-(5-{7-oxabicyclo[2.2.1]heptan-2-yl}-1,2,4-oxadiazol-3-yl)phenyl]methanamine']	271.132077	1.74076	positive	enamdisc	pluskal_enamine_5009_G7_id
SJOVPXYNBCJVBH-UHFFFAOYSA-N	SJOVPXYNBCJVBH	CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1	CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1	Z814231618	['Z814231618', '3-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-[3-methyl-2-(morpholin-4-yl)butyl]urea', 'Z814231618', '3-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-[3-methyl-2-(morpholin-4-yl)butyl]urea', None]	371.232125	1.78358	both	enamdisc	pluskal_enamine_5009_G7_id
UZHURQDNHUMLEL-UHFFFAOYSA-N	UZHURQDNHUMLEL	CN(Cc1cc(C#N)ccc1)C(=O)c1nc2ncnn2c(C(C)(C)C)c1	CN(Cc1cc(C#N)ccc1)C(=O)c1nc2ncnn2c(C(C)(C)C)c1	Z443371558	['Z443371558', '7-tert-butyl-N-[(3-cyanophenyl)methyl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide', 'Z443371558', '7-tert-butyl-N-[(3-cyanophenyl)methyl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide', None]	348.169859	2.13263	positive	enamdisc	pluskal_enamine_5009_G7_id
VIGUZUVARSBCEV-UHFFFAOYSA-N	VIGUZUVARSBCEV	O=C(C1CCC(F)(F)CC1)N1CCC(C(=O)O)(c2ccccc2)C1	O=C(C1CCC(F)(F)CC1)N1CCC(C(=O)O)(c2ccccc2)C1	Z2460783020	['Z2460783020', '1-(4,4-difluorocyclohexanecarbonyl)-3-phenylpyrrolidine-3-carboxylic acid', 'Z2460783020', '1-(4,4-difluorocyclohexanecarbonyl)-3-phenylpyrrolidine-3-carboxylic acid', None]	337.14895	3.012090000000001	both	enamdisc	pluskal_enamine_5009_G8_id
ZSOCAMZZPQUWPD-UHFFFAOYSA-N	ZSOCAMZZPQUWPD	Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12	Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12	Z1514592287	['Z1514592287', 'N-{[6-(dimethylamino)pyridin-2-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide', 'Z1514592287', 'N-{[6-(dimethylamino)pyridin-2-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide', None]	309.147727	2.15906	positive	enamdisc	pluskal_enamine_5009_G8_id
HLRZTSRGUGSXRI-YUZLPWPTSA-N	HLRZTSRGUGSXRI	Cc1noc(CC2CCCN(C(=O)NC(C(C)C)C(F)(F)F)C2)n1	Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1	3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]piperidine-1-carboxamide	['3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]piperidine-1-carboxamide']	348.177311	2.819600000000001	positive	enamdisc	pluskal_enamine_5009_G8_id
QSGULRNMTXZFGZ-UHFFFAOYSA-N	QSGULRNMTXZFGZ	Cc1cc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)n[nH]1	Cc1cc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)n[nH]1	Z3511865707	['Z3511865707', '2-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline', 'Z3511865707', '2-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline', None]	324.195011	2.04858	positive	enamdisc	pluskal_enamine_5009_G8_id
MBGWVFBVPOXVCR-UHFFFAOYSA-N	MBGWVFBVPOXVCR	O=C(CN1CCC(F)(CO)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1	O=C(CN1CCC(F)(CO)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1	Z2019392714	['Z2019392714', 'N-[(1-benzyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide', 'Z2019392714', 'N-[(1-benzyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide', None]	422.211804	2.13146	both	enamdisc	pluskal_enamine_5009_G8_id
OYNYDVNUULEEPP-UHFFFAOYSA-N	OYNYDVNUULEEPP	CCc1csc(-n2cc(C(=O)N3CCc4c(cccc4Cl)C3)cn2)n1	CCc1csc(-n2cc(C(=O)N3CCc4c(cccc4Cl)C3)cn2)n1	Z1541983325	['Z1541983325', '5-chloro-2-[1-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline', 'Z1541983325', '5-chloro-2-[1-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline', None]	372.08116	3.3342500000000017	positive	enamdisc	pluskal_enamine_5009_G8_id
FFDBEKITSHWZQF-UHFFFAOYSA-N	FFDBEKITSHWZQF	CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1	CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1	Z3184942646	['Z3184942646', 'N-[(1H-1,3-benzodiazol-2-yl)methyl]-N,2-dimethyl-4,5-dihydrofuran-3-carboxamide', 'Z3184942646', 'N-[(1H-1,3-benzodiazol-2-yl)methyl]-N,2-dimethyl-4,5-dihydrofuran-3-carboxamide', None]	271.132077	1.7324699999999995	both	enamdisc	pluskal_enamine_5009_G8_id
JGEZNRPEKZBSMG-DGCLKSJQSA-N	JGEZNRPEKZBSMG	Cn1nccc1S(=O)(=O)NC1Cc2ccccc2C1N	Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N	N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-1H-pyrazole-5-sulfonamide	['N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-1H-pyrazole-5-sulfonamide']	292.099397	0.10567	both	enamdisc	pluskal_enamine_5009_G8_id
ZIIMIOLSXQOAFX-UHFFFAOYSA-N	ZIIMIOLSXQOAFX	Cc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1	Cc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1	Z278065256	['Z278065256', '1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidine', 'Z278065256', '1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidine', None]	271.132077	2.18168	positive	enamdisc	pluskal_enamine_5009_G9_id
AYGVBRIKCLJGSV-UHFFFAOYSA-N	AYGVBRIKCLJGSV	Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1	Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1	Z2179934271	['Z2179934271', 'N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine', 'Z2179934271', 'N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine', None]	337.15143	2.4857700000000005	positive	enamdisc	pluskal_enamine_5009_G9_id
LVEDNZJIGYIRAZ-UHFFFAOYSA-N	LVEDNZJIGYIRAZ	COCCN1CC(C(=O)N2CCCC2Cc2cc(F)ccc2)CC1=O	COCCN1CC(C(=O)N2CCCC2Cc2cc(F)ccc2)CC1=O	Z511993140	['Z511993140', '4-{2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one', 'Z511993140', '4-{2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one', None]	348.184921	1.7993899999999998	positive	enamdisc	pluskal_enamine_5009_G9_id
HCHJHZCLPYBAGV-UHFFFAOYSA-N	HCHJHZCLPYBAGV	CN1Cc2ccccc2C(NC(=O)c2ccnn2C2CCCC2)C1	CN1Cc2ccccc2C(NC(=O)c2ccnn2C2CCCC2)C1	Z1522905551	['Z1522905551', '1-cyclopentyl-N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-1H-pyrazole-5-carboxamide', 'Z1522905551', '1-cyclopentyl-N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-1H-pyrazole-5-carboxamide', None]	324.195011	2.7505700000000006	positive	enamdisc	pluskal_enamine_5009_G9_id
QPIJYIKJKIFSJZ-UHFFFAOYSA-N	QPIJYIKJKIFSJZ	CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1	CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1	Z2224676390	['Z2224676390', '2,4-dipropoxy-N-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonyl}benzamide', 'Z2224676390', '2,4-dipropoxy-N-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonyl}benzamide', None]	423.146407	0.81195	both	enamdisc	pluskal_enamine_5009_G9_id
VEXGDZXFVBCKII-UHFFFAOYSA-N	VEXGDZXFVBCKII	Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1	Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1	Z509196946	['Z509196946', 'N1,N1-dimethyl-N4-[(5-methylthiophen-2-yl)methyl]piperidine-1,4-dicarboxamide', 'Z509196946', 'N1,N1-dimethyl-N4-[(5-methylthiophen-2-yl)methyl]piperidine-1,4-dicarboxamide', None]	309.151098	1.9569000000000003	positive	enamdisc	pluskal_enamine_5009_G9_id
GXESHUUORHCRSJ-UHFFFAOYSA-N	GXESHUUORHCRSJ	Cn1cc(-c2csc(NC(=O)C3CCOCC3)n2)cn1	Cn1cc(-c2csc(NC(=O)C3CCOCC3)n2)cn1	Z1260316807	['Z1260316807', 'N-[4-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide', 'Z1260316807', 'N-[4-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide', None]	292.099397	1.14807	both	enamdisc	pluskal_enamine_5009_G9_id
YJYLFQSEZBGQNC-UHFFFAOYSA-N	YJYLFQSEZBGQNC	CN1CC(=O)N(Cc2nc(C3(c4ccc(F)cc4)CCCCC3)no2)C1=O	CN1CC(=O)N(Cc2nc(C3(c4ccc(F)cc4)CCCCC3)no2)C1=O	CHEMBL5011282	['CHEMBL5011282', '3-({3-[1-(4-fluorophenyl)cyclohexyl]-1,2,4-oxadiazol-5-yl}methyl)-1-methylimidazolidine-2,4-dione', 'CHEMBL5011282', '3-({3-[1-(4-fluorophenyl)cyclohexyl]-1,2,4-oxadiazol-5-yl}methyl)-1-methylimidazolidine-2,4-dione', None]	372.159769	2.6887700000000008	missing	enamdisc	pluskal_enamine_5009_G9_id
BMODUEWTOYIBDD-UHFFFAOYSA-N	BMODUEWTOYIBDD	CN(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1nccs1	CN(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1nccs1	AKOS033124058	['AKOS033124058', 'Z1165479640', 'N,N-dimethyl-3-phenyl-2-{[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]formamido}propanamide', 'AKOS033124058', 'N,N-dimethyl-3-phenyl-2-{[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]formamido}propanamide', None]	372.161997	1.4922799999999998	positive	enamdisc	pluskal_enamine_5009_G10_id
YWMXAMSSLJTKCX-UHFFFAOYSA-N	YWMXAMSSLJTKCX	CCn1ccnc1CN1CCCN(C(C)C(=O)Nc2c(Cl)c(Cl)ccc2)CC1	CCn1ccnc1CN1CCCN(C(C)C(=O)Nc2c(Cl)c(Cl)ccc2)CC1	Z1140882965	['Z1140882965', 'N-(2,3-dichlorophenyl)-2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl}propanamide', 'Z1140882965', 'N-(2,3-dichlorophenyl)-2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl}propanamide', None]	423.159266	3.3093800000000018	positive	enamdisc	pluskal_enamine_5009_G10_id
HWYGJWBEIABWRP-UHFFFAOYSA-N	HWYGJWBEIABWRP	NC1(C(=O)Nc2cc3c(cc2)nc(-c2ccccn2)[nH]3)CCOCC1	NC1(C(=O)Nc2cc3c(cc2)nc(-c2ccccn2)[nH]3)CCOCC1	Z2395258337	['Z2395258337', '4-amino-N-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-5-yl]oxane-4-carboxamide', 'Z2395258337', '4-amino-N-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-5-yl]oxane-4-carboxamide', None]	337.153875	0.8822499999999993	both	enamdisc	pluskal_enamine_5009_G10_id
FUPFBJNEWZFPEL-UHFFFAOYSA-N	FUPFBJNEWZFPEL	Cc1nn(C)cc1Cc1nc(C2(c3ccncc3)CCC2)no1	Cc1nn(C)cc1Cc1nc(C2(c3ccncc3)CCC2)no1	Z2505233633	['Z2505233633', '5-[(1,3-Dimethylpyrazol-4-yl)methyl]-3-(1-pyridin-4-ylcyclobutyl)-1,2,4-oxadiazole', '4-(1-{5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}cyclobutyl)pyridine', 'Z2505233633', '4-(1-{5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}cyclobutyl)pyridine', None]	309.15896	2.2937700000000003	positive	enamdisc	pluskal_enamine_5009_G10_id
VQPBIIZNCREUOA-UHFFFAOYSA-N	VQPBIIZNCREUOA	CCn1cncc1S(=O)(=O)N(C)C1(C)CCCC1	CCn1cncc1S(=O)(=O)N(C)C1(C)CCCC1	CHEMBL4889090	['CHEMBL4889090', 'Z1901651536', '1-ethyl-N-methyl-N-(1-methylcyclopentyl)-1H-imidazole-5-sulfonamide', 'CHEMBL4889090', '1-ethyl-N-methyl-N-(1-methylcyclopentyl)-1H-imidazole-5-sulfonamide', None]	271.135448	1.7481899999999997	positive	enamdisc	pluskal_enamine_5009_G10_id
WPJRABNSCFTXRQ-UHFFFAOYSA-N	WPJRABNSCFTXRQ	CC(C)C1CN(c2nc(-c3ccccn3)nc3c2CCC3)CCO1	CC(C)C1CN(c2nc(-c3ccccn3)nc3c2CCC3)CCO1	Z1615166624	['Z1615166624', '2-(propan-2-yl)-4-[2-(pyridin-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]morpholine', 'Z1615166624', '2-(propan-2-yl)-4-[2-(pyridin-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]morpholine', None]	324.195011	2.01845	positive	enamdisc	pluskal_enamine_5009_G10_id
JSFANRBVDXVBTQ-UHFFFAOYSA-N	JSFANRBVDXVBTQ	CC(C)n1cnnc1C1CCN(c2nc(-c3ccccc3)ncc2)CC1	CC(C)n1cnnc1C1CCN(c2nc(-c3ccccc3)ncc2)CC1	AKOS033433460	['AKOS033433460', 'Z1567826887', '2-phenyl-4-{4-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine', 'AKOS033433460', '2-phenyl-4-{4-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine', None]	348.206245	2.884660000000001	positive	enamdisc	pluskal_enamine_5009_G10_id
NGBWAARIBBIAQZ-NXEZZACHSA-N	NGBWAARIBBIAQZ	COc1cc(NC(=O)C2CC2C(=O)O)c(NC(C)=O)cc1	COc1cc(NC(=O)[C@@H]2C[C@H]2C(=O)O)c(NC(C)=O)cc1	Z2467020323	['Z2467020323', 'rac-(1R,2R)-2-[(2-acetamido-5-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid', 'Z2467020323', 'rac-(1R,2R)-2-[(2-acetamido-5-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid', None]	292.105922	0.0891699999999993	both	enamdisc	pluskal_enamine_5009_G10_id
PQDWGHVIVRPNSP-UHFFFAOYSA-N	PQDWGHVIVRPNSP	CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1n[nH]c2c1CCC2	CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1n[nH]c2c1CCC2	Z1533551828	['Z1533551828', 'N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', 'Z1533551828', 'N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', None]	337.153875	1.7105399999999995	both	enamdisc	pluskal_enamine_5009_G11_id
ZUYXHHKOJZUDER-UHFFFAOYSA-N	ZUYXHHKOJZUDER	CC1(C)CC(NC(=O)NCC(=O)N2CCCCC2)CC(C)(C)N1	CC1(C)CC(NC(=O)NCC(=O)N2CCCCC2)CC(C)(C)N1	Z446199784	['Z446199784', '1-(2-Oxo-2-piperidin-1-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea', '1-[2-oxo-2-(piperidin-1-yl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea', 'Z446199784', '1-[2-oxo-2-(piperidin-1-yl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea', None]	324.252526	1.6073000000000002	positive	enamdisc	pluskal_enamine_5009_G11_id
OWEBYEYCAGWMMI-UHFFFAOYSA-N	OWEBYEYCAGWMMI	CC(=O)Nc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1	CC(=O)Nc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1	AKOS011005660	"['AKOS011005660' 'Z854092406'
 '4-(4-acetamidobenzoyl)morpholine-2-carboxylic acid']"	292.105922	0.1352799999999998	both	enamdisc	pluskal_enamine_5009_G11_id
GRBGXOOXLQJPER-UHFFFAOYSA-N	GRBGXOOXLQJPER	CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1	CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1	Z1066800598	['Z1066800598', '5-(difluoromethyl)-N-{2-fluoro-5-[2-(2-methylpiperidin-1-yl)acetamido]phenyl}-1-methyl-1H-pyrazole-4-carboxamide', 'Z1066800598', '5-(difluoromethyl)-N-{2-fluoro-5-[2-(2-methylpiperidin-1-yl)acetamido]phenyl}-1-methyl-1H-pyrazole-4-carboxamide', None]	423.18821	2.6913600000000004	both	enamdisc	pluskal_enamine_5009_G11_id
AIXWQNQIJABQLY-UHFFFAOYSA-N	AIXWQNQIJABQLY	CN(CCN)S(=O)(=O)c1cc2c(cc1)OCCO2	CN(CCN)S(=O)(=O)c1cc2c(cc1)OCCO2	AKOS006162644	"['AKOS006162644' 'Z803073436'
 'N-(2-aminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide']"	272.083078	-0.9958299999999978	positive	enamdisc	pluskal_enamine_5009_G11_id
ZTMGIUVJTHOCOV-UHFFFAOYSA-N	ZTMGIUVJTHOCOV	COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC(C)C2)CC1	COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC(C)C2)CC1	1226451-35-9	['1226451-35-9', '1-[1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)piperidine-4-carbonyl]-3-methylpiperidine', '(3-methoxy-1-methyl-1H-pyrazol-4-yl)(4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl)methanone', 'F5978-0020', 'AKOS024528754', 'VU0529220-1', 'SR-01000926452', 'SR-01000926452-1', 'Z2735691622', '[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone', '1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)-4-(3-methylpiperidine-1-carbonyl)piperidine', '1226451-35-9', '1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)-4-(3-methylpiperidine-1-carbonyl)piperidine', None]	348.216141	1.02228	positive	enamdisc	pluskal_enamine_5009_G11_id
UZIKSMGNTLFLEC-UHFFFAOYSA-N	UZIKSMGNTLFLEC	CC1=NOC(CNc2nc(-c3cnccc3)nc3c2CCC3)C1	CC1=NOC(CNc2nc(-c3cnccc3)nc3c2CCC3)C1	Z2613437181	['Z2613437181', 'N-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine', 'Z2613437181', 'N-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine', None]	309.15896	1.73395	both	enamdisc	pluskal_enamine_5009_G11_id
DRRDQIHIMJUHCW-UHFFFAOYSA-N	DRRDQIHIMJUHCW	COc1cc(C(=O)Nc2cc(OCC(=O)N(C)C)ccc2)cc(OC)c1C	COc1cc(C(=O)Nc2cc(OCC(=O)N(C)C)ccc2)cc(OC)c1C	Z511444928	['Z511444928', 'N-{3-[(dimethylcarbamoyl)methoxy]phenyl}-3,5-dimethoxy-4-methylbenzamide', 'Z511444928', 'N-{3-[(dimethylcarbamoyl)methoxy]phenyl}-3,5-dimethoxy-4-methylbenzamide', None]	372.168522	0.8542599999999996	both	enamdisc	pluskal_enamine_5009_G11_id
HZHXJSITRHHNIC-UHFFFAOYSA-N	HZHXJSITRHHNIC	CC(=O)Nc1c(C)ccc(C(=O)N2CCN(c3ccccc3)CC2)c1	CC(=O)Nc1c(C)ccc(C(=O)N2CCN(c3ccccc3)CC2)c1	AKOS003653548	['AKOS003653548', 'Z274525594', 'N~1~-{2-METHYL-5-[(4-PHENYLPIPERAZINO)CARBONYL]PHENYL}ACETAMIDE', 'N-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide', 'AKOS003653548', 'N-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide', None]	337.179027	2.04518	both	enamdisc	pluskal_enamine_5009_G12_id
RHWWFTDGLFYTRS-UHFFFAOYSA-N	RHWWFTDGLFYTRS	O=C(O)c1c(CNC(=O)C2CCCCO2)c2c(ccs2)s1	O=C(O)c1c(CNC(=O)C2CCCCO2)c2c(ccs2)s1	AKOS033417080	['AKOS033417080', 'Z1545231373', '3-{[(oxan-2-yl)formamido]methyl}thieno[3,2-b]thiophene-2-carboxylic acid', 'AKOS033417080', '3-{[(oxan-2-yl)formamido]methyl}thieno[3,2-b]thiophene-2-carboxylic acid', None]	325.04425	2.30846	both	enamdisc	pluskal_enamine_5009_G12_id
MNQDOELOUIJKIK-UHFFFAOYSA-N	MNQDOELOUIJKIK	CC1(NS(=O)(=O)c2cc(C(=O)O)c(O)cc2)CCS(=O)(=O)C1	CC1(NS(=O)(=O)c2cc(C(=O)O)c(O)cc2)CCS(=O)(=O)C1	2-hydroxy-5-[(3-methyl-1,1-dioxo-1lambda6-thiolan-3-yl)sulfamoyl]benzoic acid	['2-hydroxy-5-[(3-methyl-1,1-dioxo-1lambda6-thiolan-3-yl)sulfamoyl]benzoic acid']	349.028994	-0.6792299999999993	negative	enamdisc	pluskal_enamine_5009_G12_id
PSFWSVYRFBKKHE-UHFFFAOYSA-N	PSFWSVYRFBKKHE	NC(=O)NCC1CCCN(C(=O)NCCc2ccccc2C(F)(F)F)C1	NC(=O)NCC1CCCN(C(=O)NCCc2ccccc2C(F)(F)F)C1	Z807649252	['Z807649252', '3-[(carbamoylamino)methyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide', 'Z807649252', '3-[(carbamoylamino)methyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide', None]	372.177311	2.2283800000000005	both	enamdisc	pluskal_enamine_5009_G12_id
YPXYRQBUNDRAFB-UHFFFAOYSA-N	YPXYRQBUNDRAFB	Cc1c(C2CC2)[nH]nc1NC(=O)c1cc(N(C)C)cc(C#N)c1	Cc1c(C2CC2)[nH]nc1NC(=O)c1cc(N(C)C)cc(C#N)c1	Z2220224893	['Z2220224893', '3-cyano-N-(3-cyclopropyl-4-methyl-1H-pyrazol-5-yl)-5-(dimethylamino)benzamide', 'Z2220224893', '3-cyano-N-(3-cyclopropyl-4-methyl-1H-pyrazol-5-yl)-5-(dimethylamino)benzamide', None]	309.15896	1.80544	both	enamdisc	pluskal_enamine_5009_G12_id
GNBJFVABYVNAHO-UHFFFAOYSA-N	GNBJFVABYVNAHO	O=C(NCc1cc(C(F)(F)F)ccc1)C1CCNC1	O=C(NCc1cc(C(F)(F)F)ccc1)C1CCNC1	SCHEMBL4000039	['SCHEMBL4000039', 'AKOS012304178', 'Z1078592856', 'N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide', 'N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxamide', 'SCHEMBL4000039', 'N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxamide', None]	272.113648	1.82168	positive	enamdisc	pluskal_enamine_5009_G12_id
XMCVILFKJKQKIP-UHFFFAOYSA-N	XMCVILFKJKQKIP	O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2)[nH]1	O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2)[nH]1	Z1039298056	['Z1039298056', '5-({4-[2-(difluoromethoxy)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z1039298056', '5-({4-[2-(difluoromethoxy)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	424.101682	1.4889399999999997	both	enamdisc	pluskal_enamine_5009_G12_id
ZDKMEXJLAVMOGG-UHFFFAOYSA-N	ZDKMEXJLAVMOGG	CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1	CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1	Z1174126034	['Z1174126034', '2-cyclopropyl-N-[2-methyl-1-(2H-1,2,3,4-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide', 'Z1174126034', '2-cyclopropyl-N-[2-methyl-1-(2H-1,2,3,4-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide', None]	292.11063	1.4965699999999995	both	enamdisc	pluskal_enamine_5009_G12_id
FQZKTAWAPDWPNN-UHFFFAOYSA-N	FQZKTAWAPDWPNN	O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1	O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1	Z594351830	['Z594351830', 'N-(2,5-difluorophenyl)-3-(pyrrolidin-1-yl)piperidine-1-carboxamide', 'Z594351830', 'N-(2,5-difluorophenyl)-3-(pyrrolidin-1-yl)piperidine-1-carboxamide', None]	309.165269	2.6762900000000007	positive	enamdisc	pluskal_enamine_5009_G13_id
OUILPLBJOBMEJA-UHFFFAOYSA-N	OUILPLBJOBMEJA	COc1ccc(C2C(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1	COc1ccc(C2C(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1	Z2021028408	['Z2021028408', 'N-{3-[(carbamoylamino)carbonyl]phenyl}-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide', 'Z2021028408', 'N-{3-[(carbamoylamino)carbonyl]phenyl}-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide', None]	424.17467	1.09946	both	enamdisc	pluskal_enamine_5009_G13_id
OHAJNQWLYGZKGU-YMDSNFKLSA-N	OHAJNQWLYGZKGU	N#Cc1ccccc1-c1ccc(CNC2CC(Cn3cccn3)CC2O)cc1	N#Cc1ccccc1-c1ccc(CN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc1	rac-4'-({[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]amino}methyl)-[1,1'-biphenyl]-2-carbonitrile	"[""rac-4'-({[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]amino}methyl)-[1,1'-biphenyl]-2-carbonitrile""]"	372.195011	2.8616400000000013	positive	enamdisc	pluskal_enamine_5009_G13_id
AHORZQHSBLWCTR-UHFFFAOYSA-N	AHORZQHSBLWCTR	O=C(NCC1CCCO1)c1cc(N2CCOCC2)ncn1	O=C(NCC1CCCO1)c1cc(N2CCOCC2)ncn1	1906529-29-0	"['1906529-29-0'
 '6-morpholino-N-((tetrahydrofuran-2-yl)methyl)pyrimidine-4-carboxamide'
 '6-morpholin-4-yl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide'
 '6-(morpholin-4-yl)-N-[(oxolan-2-yl)methyl]pyrimidine-4-carboxamide'
 'AKOS025367019' 'F6495-2491' 'Z2737201308']"	292.153541	-0.2133199999999993	positive	enamdisc	pluskal_enamine_5009_G13_id
NWIXCYFVHQADAK-UHFFFAOYSA-N	NWIXCYFVHQADAK	CCc1c(-c2noc(C3CN(C(C)=O)C3)n2)nccc1	CCc1c(-c2noc(C3CN(C(C)=O)C3)n2)nccc1	Z2158381997	['Z2158381997', '1-{3-[3-(3-ethylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl}ethan-1-one', 'Z2158381997', '1-{3-[3-(3-ethylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl}ethan-1-one', None]	272.127326	1.1502599999999998	positive	enamdisc	pluskal_enamine_5009_G13_id
STTIDFKWQFKJRY-UHFFFAOYSA-N	STTIDFKWQFKJRY	O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccnc(F)c1	O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccnc(F)c1	N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-fluoropyridine-4-carboxamide	['N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-fluoropyridine-4-carboxamide']	349.068511	3.5059400000000016	positive	enamdisc	pluskal_enamine_5009_G13_id
PJDWVLUTWZFGGT-UHFFFAOYSA-N	PJDWVLUTWZFGGT	Cc1csc2ncc(C(=O)N3CCCc4ccccc43)c(=O)n12	Cc1csc2ncc(C(=O)N3CCCc4ccccc43)c(=O)n12	851944-94-0	"['851944-94-0'
 '3-methyl-6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one'
 '3-methyl-6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-5H-thiazolo[3,2-a]pyrimidin-5-one'
 'MLS000529914' 'CHEMBL1503467' 'HMS2244K15' 'CCG-29016' 'AKOS024589922'
 '6-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one'
 'SMR000126921' 'SR-01000128140' 'SR-01000128140-1' 'Z56691650'
 'F0636-0266']"	325.088498	2.798360000000001	positive	enamdisc	pluskal_enamine_5009_G13_id
IEFMYTZSVOKPCL-UHFFFAOYSA-N	IEFMYTZSVOKPCL	CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1	CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1	AKOS033987563	['AKOS033987563', 'Z2704841748', '(3-Ethylsulfanylazepan-1-yl)-[1-(oxan-4-yl)pyrazol-3-yl]methanone', '3-(ethylsulfanyl)-1-[1-(oxan-4-yl)-1H-pyrazole-3-carbonyl]azepane', 'AKOS033987563', '3-(ethylsulfanyl)-1-[1-(oxan-4-yl)-1H-pyrazole-3-carbonyl]azepane', None]	337.182398	2.927690000000001	positive	enamdisc	pluskal_enamine_5009_G13_id
KWLBLOWJEXACBR-UHFFFAOYSA-N	KWLBLOWJEXACBR	O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1	O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1	Z2860196659	['Z2860196659', '1-cyclohexyl-5-oxo-N-[2-(piperazin-1-yl)pyrimidin-5-yl]pyrrolidine-3-carboxamide', 'Z2860196659', '1-cyclohexyl-5-oxo-N-[2-(piperazin-1-yl)pyrimidin-5-yl]pyrrolidine-3-carboxamide', None]	372.227374	0.2446800000000009	both	enamdisc	pluskal_enamine_5009_G14_id
PFGPVGTUHJCRGJ-UHFFFAOYSA-N	PFGPVGTUHJCRGJ	Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1	Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1	Z1323560959	['Z1323560959', 'N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide', 'Z1323560959', 'N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide', None]	272.127326	1.85738	positive	enamdisc	pluskal_enamine_5009_G14_id
LBLHIMWBVJCHST-UHFFFAOYSA-N	LBLHIMWBVJCHST	CCc1noc(COCC(=O)N2CCOC3(CCCCCC3)C2)n1	CCc1noc(COCC(=O)N2CCOC3(CCCCCC3)C2)n1	2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-1-{1-oxa-4-azaspiro[5.6]dodecan-4-yl}ethan-1-one	['2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-1-{1-oxa-4-azaspiro[5.6]dodecan-4-yl}ethan-1-one']	337.200156	1.9909799999999995	positive	enamdisc	pluskal_enamine_5009_G14_id
QJDGIPAHZCVYPS-UHFFFAOYSA-N	QJDGIPAHZCVYPS	Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O	Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O	AKOS026162803	['AKOS026162803', 'Z1609483752', '2-[2,6-dimethyl-4-(1-oxo-1lambda4-thiomorpholine-4-carbonyl)phenoxy]acetic acid', 'AKOS026162803', '2-[2,6-dimethyl-4-(1-oxo-1lambda4-thiomorpholine-4-carbonyl)phenoxy]acetic acid', None]	325.098394	0.3447999999999999	both	enamdisc	pluskal_enamine_5009_G14_id
RCLNNSYMCIUCGC-UHFFFAOYSA-N	RCLNNSYMCIUCGC	CC(C)(O)CNS(=O)(=O)c1c(NCc2ccn[nH]2)cc(C#N)cc1	CC(C)(O)CNS(=O)(=O)c1c(NCc2ccn[nH]2)cc(C#N)cc1	AKOS034142327	['AKOS034142327', 'Z3074710109', '4-cyano-N-(2-hydroxy-2-methylpropyl)-2-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide', '4-cyano-N-(2-hydroxy-2-methylpropyl)-2-{[(1H-pyrazol-3-yl)methyl]amino}benzene-1-sulfonamide', 'AKOS034142327', '4-cyano-N-(2-hydroxy-2-methylpropyl)-2-{[(1H-pyrazol-3-yl)methyl]amino}benzene-1-sulfonamide', None]	349.12086	0.3446400000000001	both	enamdisc	pluskal_enamine_5009_G14_id
HQALGZNWXKLVMC-UHFFFAOYSA-N	HQALGZNWXKLVMC	COC(=O)C1CCn2c(nnc2C2(OC(C)C)CCOC2)C1	COC(=O)C1CCn2c(nnc2C2(OC(C)C)CCOC2)C1	AKOS034023498	['AKOS034023498', 'Z2768784181', 'Methyl 3-(3-propan-2-yloxyoxolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', 'methyl 3-[3-(propan-2-yloxy)oxolan-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', 'AKOS034023498', 'methyl 3-[3-(propan-2-yloxy)oxolan-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', None]	309.168856	0.9446799999999992	positive	enamdisc	pluskal_enamine_5009_G14_id
MJPRZRUNBVZTQH-UHFFFAOYSA-N	MJPRZRUNBVZTQH	CCNC(=O)N1CCN(C(=O)c2cc(=O)n(C)cc2)CC1	CCNC(=O)N1CCN(C(=O)c2cc(=O)n(C)cc2)CC1	Z316491274	['Z316491274', 'N-ethyl-4-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazine-1-carboxamide', 'Z316491274', 'N-ethyl-4-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazine-1-carboxamide', None]	292.15354	0.7177799999999999	both	enamdisc	pluskal_enamine_5009_G14_id
DZNPLQFDDOSTFD-UHFFFAOYSA-N	DZNPLQFDDOSTFD	O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1c(Cl)cncc1	O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1c(Cl)cncc1	Z1524721563	['Z1524721563', '3-chloro-N-{[1-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)piperidin-3-yl]methyl}pyridine-4-carboxamide', 'Z1524721563', '3-chloro-N-{[1-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)piperidin-3-yl]methyl}pyridine-4-carboxamide', None]	425.125467	2.615750000000001	both	enamdisc	pluskal_enamine_5009_G14_id
YBMUMUGHOWOEFN-RBUKOAKNSA-N	YBMUMUGHOWOEFN	O=C(O)C1CCOC1c1cncc(-c2cccc(Cn3cccn3)c2)c1	O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1	rac-(2R,3R)-2-(5-{3-[(1H-pyrazol-1-yl)methyl]phenyl}pyridin-3-yl)oxolane-3-carboxylic acid	['rac-(2R,3R)-2-(5-{3-[(1H-pyrazol-1-yl)methyl]phenyl}pyridin-3-yl)oxolane-3-carboxylic acid']	349.142641	2.6661600000000005	both	enamdisc	pluskal_enamine_5009_G15_id
NJSHMUCTFOQZGY-UHFFFAOYSA-N	NJSHMUCTFOQZGY	COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1	COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1	methyl 2-(4-fluorophenyl)-2-{methyl[2-(oxan-4-yl)ethyl]amino}acetate	['methyl 2-(4-fluorophenyl)-2-{methyl[2-(oxan-4-yl)ethyl]amino}acetate']	309.174022	2.7335900000000013	positive	enamdisc	pluskal_enamine_5009_G15_id
BMLWSQQCNMNBNY-UHFFFAOYSA-N	BMLWSQQCNMNBNY	CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1	CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1	AKOS034698569	['AKOS034698569', 'Z915520400', '2-methyl-N-[2-methyl-5-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide', '1-methyl-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide', 'AKOS034698569', '1-methyl-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide', None]	272.127326	0.7956799999999993	both	enamdisc	pluskal_enamine_5009_G15_id
DAZMALNHSLBKPY-HOTGVXAUSA-N	DAZMALNHSLBKPY	Cc1nc2c(CCCC2)c(N(C)CC2CC(F)CN2Cc2nccn2C)n1	Cc1nc2c(CCCC2)c(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1	Z1958166723	['Z1958166723', 'N-{[(2S,4S)-4-fluoro-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl]methyl}-N,2-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine', 'Z1958166723', 'N-{[(2S,4S)-4-fluoro-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl]methyl}-N,2-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine', None]	372.243773	1.84667	positive	enamdisc	pluskal_enamine_5009_G15_id
YRLFQIFSILNRPC-UHFFFAOYSA-N	YRLFQIFSILNRPC	Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1	Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1	Z1171554967	['Z1171554967', '5-methyl-N-{2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]ethyl}pyrazine-2-carboxamide', 'Z1171554967', '5-methyl-N-{2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]ethyl}pyrazine-2-carboxamide', None]	325.099731	1.7318700000000002	positive	enamdisc	pluskal_enamine_5009_G15_id
CVGNTLNDANBEBI-TUJLOAKASA-N	CVGNTLNDANBEBI	NC(=O)N1CCCC(CNC(=O)C2CC(O)CN2S(=O)(=O)c2ccc(F)cc2)C1	NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1	Z2200197321	['Z2200197321', '3-({[(2S,4R)-1-(4-fluorobenzenesulfonyl)-4-hydroxypyrrolidin-2-yl]formamido}methyl)piperidine-1-carboxamide', 'Z2200197321', '3-({[(2S,4R)-1-(4-fluorobenzenesulfonyl)-4-hydroxypyrrolidin-2-yl]formamido}methyl)piperidine-1-carboxamide', None]	428.152969	-0.251509999999999	both	enamdisc	pluskal_enamine_5009_G15_id
DUZWNYKMDZCYSG-UHFFFAOYSA-N	DUZWNYKMDZCYSG	Cn1cc(N2CCC(N3CCC(O)C(C)(C)C3)C2=O)cn1	Cn1cc(N2CCC(N3CCC(O)C(C)(C)C3)C2=O)cn1	Z1779563688	['Z1779563688', '3-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one', 'Z1779563688', '3-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one', None]	292.189926	0.2375899999999993	positive	enamdisc	pluskal_enamine_5009_G15_id
ZGAREVZHQGANMR-UHFFFAOYSA-N	ZGAREVZHQGANMR	CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1	CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1	3-[(1-ethylpiperidin-2-yl)methyl]-1-[2-(4-fluorophenyl)-3-hydroxypropyl]urea	['3-[(1-ethylpiperidin-2-yl)methyl]-1-[2-(4-fluorophenyl)-3-hydroxypropyl]urea']	337.216555	2.02049	both	enamdisc	pluskal_enamine_5009_G15_id
ZHAFPFYUUXFHAB-UHFFFAOYSA-N	ZHAFPFYUUXFHAB	O=c1ccc(CCc2nc(-c3cc4c(OCCCO4)c(Cl)c3)no2)c[nH]1	O=c1ccc(CCc2nc(-c3cc4c(OCCCO4)c(Cl)c3)no2)c[nH]1	5-{2-[3-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydropyridin-2-one	['5-{2-[3-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydropyridin-2-one']	373.082934	2.5104300000000004	missing	enamdisc	pluskal_enamine_5009_G16_id
ORWSHXGFUIBPIW-UHFFFAOYSA-N	ORWSHXGFUIBPIW	CC(NC(=O)c1c(-c2ccccc2F)[nH]nc1)c1ccc(NC(=O)c2ccncc2)cc1	CC(NC(=O)c1c(-c2ccccc2F)[nH]nc1)c1ccc(NC(=O)c2ccncc2)cc1	Z1390538617	['Z1390538617', 'N-[4-(1-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]formamido}ethyl)phenyl]pyridine-4-carboxamide', 'Z1390538617', 'N-[4-(1-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]formamido}ethyl)phenyl]pyridine-4-carboxamide', None]	429.160103	3.4293400000000016	both	enamdisc	pluskal_enamine_5009_G16_id
OTULEVYJBAGUIA-UHFFFAOYSA-N	OTULEVYJBAGUIA	CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1	CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1	AKOS012518124	['AKOS012518124', 'Z1098890009', '1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one', '1-(8-hydroxy-1,2,3,4-tetrahydroquinolin-1-yl)-2-(1H-1,2,4-triazol-1-yl)propan-1-one', 'AKOS012518124', '1-(8-hydroxy-1,2,3,4-tetrahydroquinolin-1-yl)-2-(1H-1,2,4-triazol-1-yl)propan-1-one', None]	272.127326	0.6263700000000001	both	enamdisc	pluskal_enamine_5009_G16_id
VYDMJJAZEDLIKH-POTWKZLCSA-N	VYDMJJAZEDLIKH	CNC(=O)C1CCCC1NC1C2CCOC2C12CCCC2	CNC(=O)C1CCCC1NC1[C@H]2CCO[C@H]2C12CCCC2	AKOS031539160	"['AKOS031539160', ""N-methyl-2-{[(1R,5R)-4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclopentan]-7-yl]amino}cyclopentane-1-carboxamide"", 'AKOS031539160', ""N-methyl-2-{[(1R,5R)-4-oxaspiro[bicyclo[3.2.0]heptane-6,1'-cyclopentan]-7-yl]amino}cyclopentane-1-carboxamide"", None]"	292.215078	1.8384	positive	enamdisc	pluskal_enamine_5009_G16_id
XHFTWZTVKSKGOL-UHFFFAOYSA-N	XHFTWZTVKSKGOL	CCn1nccc1NS(=O)(=O)c1c2OCC(C)(C)Cn2nc1	CCn1nccc1NS(=O)(=O)c1c2OCC(C)(C)Cn2nc1	N-(1-ethyl-1H-pyrazol-5-yl)-6,6-dimethyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonamide	['N-(1-ethyl-1H-pyrazol-5-yl)-6,6-dimethyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonamide']	325.12086	0.3678699999999999	both	enamdisc	pluskal_enamine_5009_G16_id
ATRALTXGVLPJHA-UHFFFAOYSA-N	ATRALTXGVLPJHA	N#Cc1ccccc1S(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O	N#Cc1ccccc1S(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O	Z1029451894	['Z1029451894', '2-(2-cyanobenzenesulfonamido)-4,5-difluorobenzoic acid', 'Z1029451894', '2-(2-cyanobenzenesulfonamido)-4,5-difluorobenzoic acid', None]	338.017284	1.73744	negative	enamdisc	pluskal_enamine_5009_G16_id
QHAHSRMOHPHPHU-UHFFFAOYSA-N	QHAHSRMOHPHPHU	O=S1(=O)CCC(NCc2c3ncccc3c(Cl)cc2)C1	O=S1(=O)CCC(NCc2c3ncccc3c(Cl)cc2)C1	Z1420478141	['Z1420478141', '3-{[(5-chloroquinolin-8-yl)methyl]amino}-1lambda6-thiolane-1,1-dione', 'Z1420478141', '3-{[(5-chloroquinolin-8-yl)methyl]amino}-1lambda6-thiolane-1,1-dione', None]	310.054276	1.6817699999999998	positive	enamdisc	pluskal_enamine_5009_G16_id
YNLPOFFEQMCLQV-UHFFFAOYSA-N	YNLPOFFEQMCLQV	Cc1cc(OCc2nnc3CCS(=O)(=O)CCn32)c(C(C)C)cc1	Cc1cc(OCc2nnc3CCS(=O)(=O)CCn32)c(C(C)C)cc1	AKOS034023605	['AKOS034023605', 'Z2768784923', '3-[(5-Methyl-2-propan-2-ylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide', '3-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-5H,6H,8H,9H-7lambda6-[1,2,4]triazolo[4,3-d][1,4]thiazepine-7,7-dione', 'AKOS034023605', '3-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-5H,6H,8H,9H-7lambda6-[1,2,4]triazolo[4,3-d][1,4]thiazepine-7,7-dione', None]	349.146013	1.5785699999999994	positive	enamdisc	pluskal_enamine_5009_G16_id
OJJOGVOJCQTINC-UHFFFAOYSA-N	OJJOGVOJCQTINC	O=C(NC12CCCC1NCC2)c1nn2CCCc2c1Br	O=C(NC12CCCC1NCC2)c1nn2CCCc2c1Br	Z2860179644	['Z2860179644', '3-bromo-N-{octahydrocyclopenta[b]pyrrol-3a-yl}-4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxamide', 'Z2860179644', '3-bromo-N-{octahydrocyclopenta[b]pyrrol-3a-yl}-4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxamide', None]	338.074223	1.4967799999999996	positive	enamdisc	pluskal_enamine_5009_G17_id
UUPVLGXVVZYZDU-UHFFFAOYSA-N	UUPVLGXVVZYZDU	Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C	Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C	Z546810984	['Z546810984', '1-(Cyclohexylmethyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea', '1-(cyclohexylmethyl)-3-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methylurea', 'Z546810984', '1-(cyclohexylmethyl)-3-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methylurea', None]	292.226312	2.901800000000001	positive	enamdisc	pluskal_enamine_5009_G17_id
HDNWBRIPEKYDOV-UHFFFAOYSA-N	HDNWBRIPEKYDOV	O=C(NC1CCN(c2cc(OC(F)(F)F)ccc2)C1=O)N1CCCCO1	O=C(NC1CCN(c2cc(OC(F)(F)F)ccc2)C1=O)N1CCCCO1	Z2019980200	['Z2019980200', 'N-{2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl}-1,2-oxazinane-2-carboxamide', 'Z2019980200', 'N-{2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl}-1,2-oxazinane-2-carboxamide', None]	373.124941	1.58448	positive	enamdisc	pluskal_enamine_5009_G17_id
JQNFAILASRQLOM-UHFFFAOYSA-N	JQNFAILASRQLOM	O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCN(c2ccccn2)C1	O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCN(c2ccccn2)C1	Z1506421705	['Z1506421705', '2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]acetamide', 'Z1506421705', '2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]acetamide', None]	349.153875	1.2918499999999995	both	enamdisc	pluskal_enamine_5009_G17_id
BDCJDZVAGAKRMX-UHFFFAOYSA-N	BDCJDZVAGAKRMX	Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1	Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1	2-methyl-4-{[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]sulfamoyl}benzoic acid	['2-methyl-4-{[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]sulfamoyl}benzoic acid']	310.073576	0.0280799999999994	both	enamdisc	pluskal_enamine_5009_G17_id
VFHREEXQPQQEPK-UHFFFAOYSA-N	VFHREEXQPQQEPK	NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1	NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1	Z298610958	['Z298610958', 'N-{[4-(carbamoylamino)phenyl]methyl}-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzamide', 'Z298610958', 'N-{[4-(carbamoylamino)phenyl]methyl}-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzamide', None]	430.144119	3.3182300000000016	both	enamdisc	pluskal_enamine_5009_G17_id
QZGBCRHRIGQCCW-UHFFFAOYSA-N	QZGBCRHRIGQCCW	Cn1c(CCNC(=O)c2ncc(F)cc2)nnc1-c1ccccc1	Cn1c(CCNC(=O)c2ncc(F)cc2)nnc1-c1ccccc1	Z1771593128	['Z1771593128', '5-fluoro-N-[2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide', 'Z1771593128', '5-fluoro-N-[2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide', None]	325.133888	1.4992599999999998	positive	enamdisc	pluskal_enamine_5009_G17_id
HZEGZJJHEVPHFJ-UHFFFAOYSA-N	HZEGZJJHEVPHFJ	CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C	CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C	Z2000272850	['Z2000272850', '1,6-dimethyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-2-one', 'Z2000272850', '1,6-dimethyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-2-one', None]	272.127326	0.64287	positive	enamdisc	pluskal_enamine_5009_G17_id
DQMNQIXMEJUYFU-UHFFFAOYSA-N	DQMNQIXMEJUYFU	O=C(NC1CCC(F)(F)CC1)N1CCCS(=O)(=O)CC1	O=C(NC1CCC(F)(F)CC1)N1CCCS(=O)(=O)CC1	Z1561331942	['Z1561331942', 'N-(4,4-difluorocyclohexyl)-1,1-dioxo-1lambda6,4-thiazepane-4-carboxamide', 'Z1561331942', 'N-(4,4-difluorocyclohexyl)-1,1-dioxo-1lambda6,4-thiazepane-4-carboxamide', None]	310.11627	1.3944	negative	enamdisc	pluskal_enamine_5009_G18_id
UTGILTMZPRFLMH-UHFFFAOYSA-N	UTGILTMZPRFLMH	O=C(NC1CCCCNC1=O)c1cc2c(cc1)CCC2	O=C(NC1CCCCNC1=O)c1cc2c(cc1)CCC2	Z403316998	['Z403316998', 'N-(2-oxoazepan-3-yl)-2,3-dihydro-1H-indene-5-carboxamide', 'Z403316998', 'N-(2-oxoazepan-3-yl)-2,3-dihydro-1H-indene-5-carboxamide', None]	272.152478	1.409669999999999	positive	enamdisc	pluskal_enamine_5009_G18_id
PHKXMFQNXXHLFW-UHFFFAOYSA-N	PHKXMFQNXXHLFW	O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl	O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl	Z2454045969	['Z2454045969', 'N-[4-chloro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]-2-(6-oxopiperidin-2-yl)acetamide', 'Z2454045969', 'N-[4-chloro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]-2-(6-oxopiperidin-2-yl)acetamide', None]	338.075738	1.7154899999999995	both	enamdisc	pluskal_enamine_5009_G18_id
XOZAEYQJLIPHNK-UHFFFAOYSA-N	XOZAEYQJLIPHNK	Cc1nc(C(NC(=O)c2ccc(CC(=O)O)cc2)C2CC2)ncc1	Cc1nc(C(NC(=O)c2ccc(CC(=O)O)cc2)C2CC2)ncc1	Z2912961075	['Z2912961075', '2-(4-{[cyclopropyl(4-methylpyrimidin-2-yl)methyl]carbamoyl}phenyl)acetic acid', 'Z2912961075', '2-(4-{[cyclopropyl(4-methylpyrimidin-2-yl)methyl]carbamoyl}phenyl)acetic acid', None]	325.142641	2.07438	positive	enamdisc	pluskal_enamine_5009_G18_id
OMNNGIYAFBXJKY-UHFFFAOYSA-N	OMNNGIYAFBXJKY	Cc1ccccc1-n1ncc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1C	Cc1ccccc1-n1ncc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1C	Z749520494	"['Z749520494', ""5-methyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}-1-(2-methylphenyl)-1H-pyrazole-4-carboxamide"", 'Z749520494', ""5-methyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}-1-(2-methylphenyl)-1H-pyrazole-4-carboxamide"", None]"	430.236876	3.335880000000002	positive	enamdisc	pluskal_enamine_5009_G18_id
AYSZONOSTXTPQR-UHFFFAOYSA-N	AYSZONOSTXTPQR	Cn1nc2CCCCc2c1S(=O)(=O)NCCc1nn(C)c2ccccc12	Cn1nc2CCCCc2c1S(=O)(=O)NCCc1nn(C)c2ccccc12	Z2773967660	['Z2773967660', '2-methyl-N-[2-(1-methyl-1H-indazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-sulfonamide', 'Z2773967660', '2-methyl-N-[2-(1-methyl-1H-indazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-sulfonamide', None]	373.157246	1.0060400000000005	positive	enamdisc	pluskal_enamine_5009_G18_id
NWBBGRHWJKBYOJ-UHFFFAOYSA-N	NWBBGRHWJKBYOJ	O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1	O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1	Z1565224174	['Z1565224174', '4-(pyridin-3-yl)-N-[6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]piperidine-1-carboxamide', 'Z1565224174', '4-(pyridin-3-yl)-N-[6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]piperidine-1-carboxamide', None]	349.165108	1.8434699999999995	both	enamdisc	pluskal_enamine_5009_G18_id
KKRRKWSAQJLDTP-UHFFFAOYSA-N	KKRRKWSAQJLDTP	CSCC1CCCN1C(=O)c1c2ccsc2ncn1	CSCC1CCCN1C(=O)c1c2ccsc2ncn1	AKOS033961469	['AKOS033961469', 'Z2634118890', '[2-(Methylsulfanylmethyl)pyrrolidin-1-yl]-thieno[2,3-d]pyrimidin-4-ylmethanone', '2-[(methylsulfanyl)methyl]-1-{thieno[2,3-d]pyrimidine-4-carbonyl}pyrrolidine', 'AKOS033961469', '2-[(methylsulfanyl)methyl]-1-{thieno[2,3-d]pyrimidine-4-carbonyl}pyrrolidine', None]	293.065654	2.17577	positive	enamdisc	pluskal_enamine_5009_G18_id
MUGYJQDQORRDHU-UHFFFAOYSA-N	MUGYJQDQORRDHU	COc1c(F)cc(C(C)NCc2ccc(C(=O)O)o2)cc1	COc1c(F)cc(C(C)NCc2ccc(C(=O)O)o2)cc1	AKOS012620697	['AKOS012620697', '5-({[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}methyl)furan-2-carboxylic acid', 'AKOS012620697', '5-({[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}methyl)furan-2-carboxylic acid', None]	293.106336	2.34976	both	enamdisc	pluskal_enamine_5009_G19_id
DRTZZCFDFNYTSF-UHFFFAOYSA-N	DRTZZCFDFNYTSF	CS(=O)(=O)N1CCC(CNc2c3cn[nH]c3ncn2)CC1	CS(=O)(=O)N1CCC(CNc2c3cn[nH]c3ncn2)CC1	Z972784274	['Z972784274', 'N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'N-[(1-methanesulfonylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Z972784274', 'N-[(1-methanesulfonylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', None]	310.121195	-0.3726299999999987	both	enamdisc	pluskal_enamine_5009_G19_id
ZDMZCUGHQIZESD-UHFFFAOYSA-N	ZDMZCUGHQIZESD	CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O	CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O	Z1223070550	['Z1223070550', '7-{[2-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]amino}-1,2,3,4-tetrahydroisoquinolin-1-one', 'Z1223070550', '7-{[2-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]amino}-1,2,3,4-tetrahydroisoquinolin-1-one', None]	349.179027	1.82695	positive	enamdisc	pluskal_enamine_5009_G19_id
OIAMTKQMXRKARD-UHFFFAOYSA-N	OIAMTKQMXRKARD	CC1Cc2c(ccc(-c3ccc(CNC(=O)C4CCC5(CC4)NC(=O)NC5=O)cc3)c2)O1	CC1Cc2c(ccc(-c3ccc(CNC(=O)C4CCC5(CC4)NC(=O)NC5=O)cc3)c2)O1	Z1522533358	['Z1522533358', 'N-{[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl}-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide', 'Z1522533358', 'N-{[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl}-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide', None]	433.200156	2.109749999999999	both	enamdisc	pluskal_enamine_5009_G19_id
JARNLLKPNSWSOE-UHFFFAOYSA-N	JARNLLKPNSWSOE	CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1	CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1	Z2288433269	['Z2288433269', 'N-[(1-ethylcyclopropyl)sulfonyl]-5-methylthiophene-2-carboxamide', 'Z2288433269', 'N-[(1-ethylcyclopropyl)sulfonyl]-5-methylthiophene-2-carboxamide', None]	273.049335	1.9493	both	enamdisc	pluskal_enamine_5009_G19_id
SMUHORDRKTZLBA-UHFFFAOYSA-N	SMUHORDRKTZLBA	CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1	CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1	Z2012986261	['Z2012986261', '2-(4-ethyl-1,3-thiazol-2-yl)-N-[1-(4-methylphenyl)-2-(morpholin-4-yl)ethyl]acetamide', 'Z2012986261', '2-(4-ethyl-1,3-thiazol-2-yl)-N-[1-(4-methylphenyl)-2-(morpholin-4-yl)ethyl]acetamide', None]	373.182398	2.52728	positive	enamdisc	pluskal_enamine_5009_G19_id
DKBNDQVAXDGXRK-UHFFFAOYSA-N	DKBNDQVAXDGXRK	COc1cccc(Cn2cccc(NC(=O)C3CC=CC3)c2=O)n1	COc1cccc(Cn2cccc(NC(=O)C3CC=CC3)c2=O)n1	Z3092678897	['Z3092678897', 'N-{1-[(6-methoxypyridin-2-yl)methyl]-2-oxo-1,2-dihydropyridin-3-yl}cyclopent-3-ene-1-carboxamide', 'Z3092678897', 'N-{1-[(6-methoxypyridin-2-yl)methyl]-2-oxo-1,2-dihydropyridin-3-yl}cyclopent-3-ene-1-carboxamide', None]	325.142641	2.20706	positive	enamdisc	pluskal_enamine_5009_G19_id
PMKJEXRUKASYTK-UHFFFAOYSA-N	PMKJEXRUKASYTK	Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1	Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1	Z2004657207	['Z2004657207', '3-(3-methanesulfonylpyrrolidine-1-carbonyl)-4-(5-methylthiophen-2-yl)-1H-pyrrole', 'Z2004657207', '3-(3-methanesulfonylpyrrolidine-1-carbonyl)-4-(5-methylthiophen-2-yl)-1H-pyrrole', None]	338.075884	1.82128	both	enamdisc	pluskal_enamine_5009_G19_id
SVZACITTZNWEEV-UHFFFAOYSA-N	SVZACITTZNWEEV	Cc1c(C)c(N2CCN(C(=O)c3cc4c(cc3)n(C)nn4)CC2)ccc1	Cc1c(C)c(N2CCN(C(=O)c3cc4c(cc3)n(C)nn4)CC2)ccc1	Z1123909214	['Z1123909214', '5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-methyl-1H-1,2,3-benzotriazole', 'Z1123909214', '5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-methyl-1H-1,2,3-benzotriazole', None]	349.19026	1.5743799999999997	positive	enamdisc	pluskal_enamine_5009_G20_id
ZUTOUDRDTOKPOI-SNVBAGLBSA-N	ZUTOUDRDTOKPOI	CC(C)C(NC(=O)c1c(F)ccc(Cl)c1)C(=O)O	CC(C)[C@@H](NC(=O)c1c(F)ccc(Cl)c1)C(=O)O	AKOS017539434	['AKOS017539434', 'Z1263876049', '(2R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-methylbutanoic acid', '(2R)-2-[(5-chloro-2-fluorophenyl)formamido]-3-methylbutanoic acid', 'AKOS017539434', '(2R)-2-[(5-chloro-2-fluorophenyl)formamido]-3-methylbutanoic acid', None]	273.056799	2.26339	negative	enamdisc	pluskal_enamine_5009_G20_id
HYNXABLLBMSQQV-UHFFFAOYSA-N	HYNXABLLBMSQQV	CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NC1CCC1	CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NC1CCC1	Z1149292254	['Z1149292254', '3-Cyclobutyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea', '3-cyclobutyl-1-[1-(4-methanesulfonylphenyl)ethyl]-1-methylurea', 'Z1149292254', '3-cyclobutyl-1-[1-(4-methanesulfonylphenyl)ethyl]-1-methylurea', None]	310.135114	2.1822800000000004	both	enamdisc	pluskal_enamine_5009_G20_id
FHJALLJYGICXEG-UHFFFAOYSA-N	FHJALLJYGICXEG	Cc1nc(-c2ccccn2)cc(NCc2cc(N3CCCCC3=O)ccc2)n1	Cc1nc(-c2ccccn2)cc(NCc2cc(N3CCCCC3=O)ccc2)n1	Z1563925292	['Z1563925292', '1-[3-({[2-methyl-6-(pyridin-2-yl)pyrimidin-4-yl]amino}methyl)phenyl]piperidin-2-one', 'Z1563925292', '1-[3-({[2-methyl-6-(pyridin-2-yl)pyrimidin-4-yl]amino}methyl)phenyl]piperidin-2-one', None]	373.19026	2.725360000000001	positive	enamdisc	pluskal_enamine_5009_G20_id
PVTDFDJJKYWKQC-UHFFFAOYSA-N	PVTDFDJJKYWKQC	Cc1cc2c(cc1)ncnc2N1Cc2c(C1)c(=O)[nH]c(C)n2	Cc1cc2c(cc1)ncnc2N1Cc2c(C1)c(=O)[nH]c(C)n2	Z2851923238	['Z2851923238', '2-methyl-6-(6-methylquinazolin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol', 'Z2851923238', '2-methyl-6-(6-methylquinazolin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol', None]	293.12766	1.72216	both	enamdisc	pluskal_enamine_5009_G20_id
FEOVICOWJQYLEP-UHFFFAOYSA-N	FEOVICOWJQYLEP	CC(NC(=O)NCCc1cc(Cl)ccc1)C(=O)NC(C)(C)C	CC(NC(=O)NCCc1cc(Cl)ccc1)C(=O)NC(C)(C)C	Z975257368	['Z975257368', 'N-tert-butyl-2-({[2-(3-chlorophenyl)ethyl]carbamoyl}amino)propanamide', 'Z975257368', 'N-tert-butyl-2-({[2-(3-chlorophenyl)ethyl]carbamoyl}amino)propanamide', None]	325.155705	2.4301900000000005	both	enamdisc	pluskal_enamine_5009_G20_id
RGKOVICCFHIVPH-UHFFFAOYSA-N	RGKOVICCFHIVPH	CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1	CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1	Z1137695646	['Z1137695646', 'N-tert-butyl-2-({[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl}sulfanyl)acetamide', 'Z1137695646', 'N-tert-butyl-2-({[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl}sulfanyl)acetamide', None]	338.085577	3.708170000000002	both	enamdisc	pluskal_enamine_5009_G20_id
ZXADHFAEVTYWFD-UHFFFAOYSA-N	ZXADHFAEVTYWFD	Cc1nn(C)c2c1c(C(=O)N1CCOC3(CCc4ccccc43)C1)cc(-c1ccccc1)n2	Cc1nn(C)c2c1c(C(=O)N1CCOC3(CCc4ccccc43)C1)cc(-c1ccccc1)n2	Z1507806300	"['Z1507806300', ""4'-{1,3-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-2,3-dihydrospiro[indene-1,2'-morpholine]"", 'Z1507806300', ""4'-{1,3-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-2,3-dihydrospiro[indene-1,2'-morpholine]"", None]"	438.205576	3.230540000000002	positive	enamdisc	pluskal_enamine_5009_G20_id
CTVVLNCQIJLLGV-UHFFFAOYSA-N	CTVVLNCQIJLLGV	O=C(C1CCCCN1C(=O)c1nnc(N2CCCC2)cc1)N1CCOCC1	O=C(C1CCCCN1C(=O)c1nnc(N2CCCC2)cc1)N1CCOCC1	AKOS033043591	['AKOS033043591', 'Z1098293182', '4-{1-[6-(pyrrolidin-1-yl)pyridazine-3-carbonyl]piperidine-2-carbonyl}morpholine', 'AKOS033043591', '4-{1-[6-(pyrrolidin-1-yl)pyridazine-3-carbonyl]piperidine-2-carbonyl}morpholine', None]	373.21139	0.4949800000000006	positive	enamdisc	pluskal_enamine_5009_G21_id
MJRWOULAKQTEFG-UHFFFAOYSA-N	MJRWOULAKQTEFG	COc1c(Cl)cc(OC)c(NC(=O)CCCO)c1	COc1c(Cl)cc(OC)c(NC(=O)CCCO)c1	AKOS017554585	"['AKOS017554585' 'N-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxybutanamide'
 'Z1313857932']"	273.076786	0.7627699999999997	both	enamdisc	pluskal_enamine_5009_G21_id
MCABRJMVYQJKLT-UHFFFAOYSA-N	MCABRJMVYQJKLT	O=C(COc1cc(F)ccc1)N1CC(C2CCOCC2)C1	O=C(COc1cc(F)ccc1)N1CC(C2CCOCC2)C1	Z2004446583	['Z2004446583', '2-(3-fluorophenoxy)-1-[3-(oxan-4-yl)azetidin-1-yl]ethan-1-one', 'Z2004446583', '2-(3-fluorophenoxy)-1-[3-(oxan-4-yl)azetidin-1-yl]ethan-1-one', None]	293.142722	1.62709	positive	enamdisc	pluskal_enamine_5009_G21_id
YNESKIVOBVDWLT-UHFFFAOYSA-N	YNESKIVOBVDWLT	CCc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)nccc1	CCc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)nccc1	Z2001459505	['Z2001459505', '(3-Ethylpyridin-2-yl)-(4-methylsulfonylazepan-1-yl)methanone', '1-(3-ethylpyridine-2-carbonyl)-4-methanesulfonylazepane', 'Z2001459505', '1-(3-ethylpyridine-2-carbonyl)-4-methanesulfonylazepane', None]	310.135114	1.5738799999999995	positive	enamdisc	pluskal_enamine_5009_G21_id
QEKRYBMOGLZQPR-UHFFFAOYSA-N	QEKRYBMOGLZQPR	O=C(c1ccc(OC(F)(F)F)cc1)N1CCOc2c(cccn2)C1	O=C(c1ccc(OC(F)(F)F)cc1)N1CCOc2c(cccn2)C1	Z1688411620	['Z1688411620', '4-[4-(trifluoromethoxy)benzoyl]-2H,3H,4H,5H-pyrido[3,2-f][1,4]oxazepine', 'Z1688411620', '4-[4-(trifluoromethoxy)benzoyl]-2H,3H,4H,5H-pyrido[3,2-f][1,4]oxazepine', None]	338.087827	1.98076	positive	enamdisc	pluskal_enamine_5009_G21_id
NUWOLHOQHWFCHS-UHFFFAOYSA-N	NUWOLHOQHWFCHS	O=C(Nc1cc2c(CCCC2)nc1)N1CCC(F)(F)C(CO)C1	O=C(Nc1cc2c(CCCC2)nc1)N1CCC(F)(F)C(CO)C1	Z2190156103	['Z2190156103', '4,4-difluoro-3-(hydroxymethyl)-N-(5,6,7,8-tetrahydroquinolin-3-yl)piperidine-1-carboxamide', 'Z2190156103', '4,4-difluoro-3-(hydroxymethyl)-N-(5,6,7,8-tetrahydroquinolin-3-yl)piperidine-1-carboxamide', None]	325.160183	1.95177	both	enamdisc	pluskal_enamine_5009_G21_id
KAKXDFHEMXRRHB-UHFFFAOYSA-N	KAKXDFHEMXRRHB	Cc1c(N2CCN(C(=O)c3cn(C4CC4)c4cc(Cl)c(F)cc4c3=O)CC2)cncc1	Cc1c(N2CCN(C(=O)c3cn(C4CC4)c4cc(Cl)c(F)cc4c3=O)CC2)cncc1	Z1988081684	['Z1988081684', '7-chloro-1-cyclopropyl-6-fluoro-3-[4-(4-methylpyridin-3-yl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one', 'Z1988081684', '7-chloro-1-cyclopropyl-6-fluoro-3-[4-(4-methylpyridin-3-yl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one', None]	440.141532	3.776160000000004	positive	enamdisc	pluskal_enamine_5009_G21_id
IOFHFQQOEWCMBU-UHFFFAOYSA-N	IOFHFQQOEWCMBU	Cc1nc2nc(CC(=O)N3CCCC3c3ccccc3C)nn2c(C)c1	Cc1nc2nc(CC(=O)N3CCCC3c3ccccc3C)nn2c(C)c1	Z738962724	['Z738962724', '2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one', 'Z738962724', '2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one', None]	349.19026	2.468	positive	enamdisc	pluskal_enamine_5009_G21_id
UVFSLRBMBWPMJR-LPZUGFHBSA-N	UVFSLRBMBWPMJR	COc1ccc(C(=O)N2CCCC2C(=O)NCC2CCOC2C(C)C)cc1	COc1ccc(C(=O)N2CCCC2C(=O)NC[C@H]2CCO[C@@H]2C(C)C)cc1	Z1984550361	['Z1984550361', '1-(4-methoxybenzoyl)-N-{[(2R,3R)-2-(propan-2-yl)oxolan-3-yl]methyl}pyrrolidine-2-carboxamide', 'Z1984550361', '1-(4-methoxybenzoyl)-N-{[(2R,3R)-2-(propan-2-yl)oxolan-3-yl]methyl}pyrrolidine-2-carboxamide', None]	374.220557	1.95998	both	enamdisc	pluskal_enamine_5009_G22_id
WVULLGXUEWAZLG-UHFFFAOYSA-N	WVULLGXUEWAZLG	O=C(Nc1nn(-c2c(Cl)cccn2)cc1)C1CCc2ccccc21	O=C(Nc1nn(-c2c(Cl)cccn2)cc1)C1CCc2ccccc21	Z1533967588	['Z1533967588', 'N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-indene-1-carboxamide', 'Z1533967588', 'N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-indene-1-carboxamide', None]	338.093439	2.9091600000000017	positive	enamdisc	pluskal_enamine_5009_G22_id
VSJZABYIPBZDRT-UHFFFAOYSA-N	VSJZABYIPBZDRT	COc1cc2ncc(C(=O)Nc3c(C)cc(NC(=O)c4nn5ccccc5c4)cc3)n2cc1	COc1cc2ncc(C(=O)Nc3c(C)cc(NC(=O)c4nn5ccccc5c4)cc3)n2cc1	Z4461918149	['Z4461918149', '7-methoxy-N-(2-methyl-4-{pyrazolo[1,5-a]pyridine-2-amido}phenyl)imidazo[1,2-a]pyridine-3-carboxamide', 'Z4461918149', '7-methoxy-N-(2-methyl-4-{pyrazolo[1,5-a]pyridine-2-amido}phenyl)imidazo[1,2-a]pyridine-3-carboxamide', None]	440.159689	1.98744	both	enamdisc	pluskal_enamine_5009_G22_id
NJNXXRJVAJOWFP-UHFFFAOYSA-N	NJNXXRJVAJOWFP	Cc1cc(CN(C)C(=O)c2c3cc(C)ccn3nc2)ccc1	Cc1cc(CN(C)C(=O)c2c3cc(C)ccn3nc2)ccc1	Z1556513629	['Z1556513629', 'N,5-dimethyl-N-[(3-methylphenyl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide', 'Z1556513629', 'N,5-dimethyl-N-[(3-methylphenyl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide', None]	293.152812	2.790290000000001	positive	enamdisc	pluskal_enamine_5009_G22_id
UJUCQKNPKBXEHY-UHFFFAOYSA-N	UJUCQKNPKBXEHY	CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(-c2ccncc2)cc1	CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(-c2ccncc2)cc1	Z2438453342	['Z2438453342', '2-{8-azabicyclo[3.2.1]octan-3-yl}-N-{1-[4-(pyridin-4-yl)phenyl]ethyl}acetamide', 'Z2438453342', '2-{8-azabicyclo[3.2.1]octan-3-yl}-N-{1-[4-(pyridin-4-yl)phenyl]ethyl}acetamide', None]	349.215412	3.411770000000001	both	enamdisc	pluskal_enamine_5009_G22_id
ZQFMKMXIEVYSGU-GDBMZVCRSA-N	ZQFMKMXIEVYSGU	CN1CC(NC(=O)c2cc3c(cc2)NCC3)C(c2cncn2C)C1	CN1C[C@@H](NC(=O)c2cc3c(cc2)NCC3)[C@H](c2cncn2C)C1	N-[(3S,4R)-1-methyl-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]-2,3-dihydro-1H-indole-5-carboxamide	['N-[(3S,4R)-1-methyl-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]-2,3-dihydro-1H-indole-5-carboxamide']	325.19026	0.6709599999999993	positive	enamdisc	pluskal_enamine_5009_G22_id
OVLCLMZNLVRXMG-UHFFFAOYSA-N	OVLCLMZNLVRXMG	CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1	CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1	AKOS013474593	['AKOS013474593', 'Z1201024050', '3-ethyl-1-(1H-imidazole-4-sulfonyl)pyrrolidine-3-carboxylic acid', 'AKOS013474593', '3-ethyl-1-(1H-imidazole-4-sulfonyl)pyrrolidine-3-carboxylic acid', None]	273.078327	0.17709	both	enamdisc	pluskal_enamine_5009_G22_id
ZXFKCWVAGJNJRY-UHFFFAOYSA-N	ZXFKCWVAGJNJRY	Cn1ccc2c(C(=O)N3CCC(c4nocn4)CC3)cccc21	Cn1ccc2c(C(=O)N3CCC(c4nocn4)CC3)cccc21	AKOS034083625	['AKOS034083625', 'Z2936894778', '(1-Methylindol-4-yl)-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone', '1-methyl-4-[4-(1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1H-indole', 'AKOS034083625', '1-methyl-4-[4-(1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1H-indole', None]	310.142976	2.04326	positive	enamdisc	pluskal_enamine_5009_G22_id
JLAGFHVGYGDVRN-UHFFFAOYSA-N	JLAGFHVGYGDVRN	O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1	O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1	1-(2-fluorophenyl)-N-(pyridin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide	['1-(2-fluorophenyl)-N-(pyridin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide']	350.079074	2.997460000000001	both	enamdisc	pluskal_enamine_5009_H3_id
ZDGQIFYRHLISBM-UHFFFAOYSA-N	ZDGQIFYRHLISBM	OC(c1ccccc1)c1cn(Cc2nc(CC3CC3)no2)nc1	OC(c1ccccc1)c1cn(Cc2nc(CC3CC3)no2)nc1	AKOS034114198	['AKOS034114198', '(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazol-4-yl)(phenyl)methanol', 'AKOS034114198', '(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazol-4-yl)(phenyl)methanol', None]	310.142976	2.12976	positive	enamdisc	pluskal_enamine_5009_H3_id
SKFNVVCQBXONRC-UHFFFAOYSA-N	SKFNVVCQBXONRC	O=c1[nH]c2c(cc(S(=O)(=O)N3CCOC4(CCCC4)C3)cc2)o1	O=c1[nH]c2c(cc(S(=O)(=O)N3CCOC4(CCCC4)C3)cc2)o1	Z2358737400	['Z2358737400', '6-{6-oxa-9-azaspiro[4.5]decane-9-sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one', 'Z2358737400', '6-{6-oxa-9-azaspiro[4.5]decane-9-sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one', None]	338.093643	1.8182599999999995	negative	enamdisc	pluskal_enamine_5009_H3_id
HOTQIMQHIHAYLW-UHFFFAOYSA-N	HOTQIMQHIHAYLW	COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O	COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O	Z1565342605	['Z1565342605', 'N-[6-(4-methanesulfonylpiperazin-1-yl)pyridin-3-yl]-4-(2-methoxyethyl)-3-oxopiperazine-1-carboxamide', 'Z1565342605', 'N-[6-(4-methanesulfonylpiperazin-1-yl)pyridin-3-yl]-4-(2-methoxyethyl)-3-oxopiperazine-1-carboxamide', None]	440.184189	-1.2755199999999944	both	enamdisc	pluskal_enamine_5009_H3_id
TXAQTLYSLSSFLU-UHFFFAOYSA-N	TXAQTLYSLSSFLU	CCOCC1CCCN(C(=O)c2nc(C)c(C)[nH]c2=O)C1	CCOCC1CCCN(C(=O)c2nc(C)c(C)[nH]c2=O)C1	Z1525138814	['Z1525138814', '3-[3-(ethoxymethyl)piperidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyrazin-2-one', 'Z1525138814', '3-[3-(ethoxymethyl)piperidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyrazin-2-one', None]	293.173942	2.0112	positive	enamdisc	pluskal_enamine_5009_H3_id
BWLCTRBINZMZGM-UHFFFAOYSA-N	BWLCTRBINZMZGM	CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1	CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1	Z1265741425	['Z1265741425', '2-methanesulfonamido-2-methyl-N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]propanamide', 'Z1265741425', '2-methanesulfonamido-2-methyl-N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]propanamide', None]	375.128648	0.5106900000000019	both	enamdisc	pluskal_enamine_5009_H3_id
KDPAJZMOHZQZBO-UHFFFAOYSA-N	KDPAJZMOHZQZBO	Cc1ccc(C(=O)N2CCOC(c3n[nH]nn3)C2)cc1	Cc1ccc(C(=O)N2CCOC(c3n[nH]nn3)C2)cc1	Z1171553654	['Z1171553654', '4-(4-methylbenzoyl)-2-(1H-1,2,3,4-tetrazol-5-yl)morpholine', 'Z1171553654', '4-(4-methylbenzoyl)-2-(1H-1,2,3,4-tetrazol-5-yl)morpholine', None]	273.122575	0.5576899999999996	both	enamdisc	pluskal_enamine_5009_H3_id
OBYTUNWCGLYHJG-UHFFFAOYSA-N	OBYTUNWCGLYHJG	Cc1nccc(CNC(=O)N2CCCCCC2c2ccncc2)n1	Cc1nccc(CNC(=O)N2CCCCCC2c2ccncc2)n1	N-[(2-methylpyrimidin-4-yl)methyl]-2-(pyridin-4-yl)azepane-1-carboxamide	['N-[(2-methylpyrimidin-4-yl)methyl]-2-(pyridin-4-yl)azepane-1-carboxamide']	325.19026	2.842790000000001	positive	enamdisc	pluskal_enamine_5009_H3_id
BHHYXXLHKGVGBF-UHFFFAOYSA-N	BHHYXXLHKGVGBF	CC(C)Cn1c(=O)[nH]c(=O)c2c1nc(C(C)C)cc2C(=O)N1CCCC12CCN(C)CC2	CC(C)Cn1c(=O)[nH]c(=O)c2c1nc(C(C)C)cc2C(=O)N1CCCC12CCN(C)CC2	Z1565110017	['Z1565110017', '5-(8-Methyl-1,8-diazaspiro[4.5]decane-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione', '5-{8-methyl-1,8-diazaspiro[4.5]decane-1-carbonyl}-1-(2-methylpropyl)-7-(propan-2-yl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione', 'Z1565110017', '5-{8-methyl-1,8-diazaspiro[4.5]decane-1-carbonyl}-1-(2-methylpropyl)-7-(propan-2-yl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione', None]	441.27399	3.826540000000003	both	enamdisc	pluskal_enamine_5009_H4_id
UORYLCYWFWYUMF-UHFFFAOYSA-N	UORYLCYWFWYUMF	COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1	COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1	Z2984483648	['Z2984483648', '1-{1-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-3-methoxypropan-2-amine', 'Z2984483648', '1-{1-[(2-tert-butyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-3-methoxypropan-2-amine', None]	293.185175	0.9639699999999995	positive	enamdisc	pluskal_enamine_5009_H4_id
VJVSXNLHFZKSFP-UHFFFAOYSA-N	VJVSXNLHFZKSFP	O=C(c1cc2ccccc2nc1)N1CCCC(O)(C(F)(F)F)CC1	O=C(c1cc2ccccc2nc1)N1CCCC(O)(C(F)(F)F)CC1	Z2303594064	['Z2303594064', '1-(quinoline-3-carbonyl)-4-(trifluoromethyl)azepan-4-ol', 'Z2303594064', '1-(quinoline-3-carbonyl)-4-(trifluoromethyl)azepan-4-ol', None]	338.124212	2.671170000000001	both	enamdisc	pluskal_enamine_5009_H4_id
FCCRGPAKNAFZRM-UHFFFAOYSA-N	FCCRGPAKNAFZRM	CCN(CC(=O)N(C)C)C(=O)c1cn(Cc2ccccc2Cl)c(=O)cc1	CCN(CC(=O)N(C)C)C(=O)c1cn(Cc2ccccc2Cl)c(=O)cc1	Z403835444	['Z403835444', '2-(1-{1-[(2-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridin-3-yl}-N-ethylformamido)-N,N-dimethylacetamide', 'Z403835444', '2-(1-{1-[(2-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridin-3-yl}-N-ethylformamido)-N,N-dimethylacetamide', None]	375.134969	2.8907700000000016	positive	enamdisc	pluskal_enamine_5009_H4_id
KOSFBPPTWAQFGM-UHFFFAOYSA-N	KOSFBPPTWAQFGM	O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1	O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1	Z3016339957	['Z3016339957', 'N-(2,4-dichloro-5-hydroxyphenyl)morpholine-4-sulfonamide', 'Z3016339957', 'N-(2,4-dichloro-5-hydroxyphenyl)morpholine-4-sulfonamide', None]	325.989483	0.84488	negative	enamdisc	pluskal_enamine_5009_H4_id
HZCCXWPCIVZNSW-UHFFFAOYSA-N	HZCCXWPCIVZNSW	Cc1cc(C)nc(-c2noc(C3CCCOCC3)n2)c1	Cc1cc(C)nc(-c2noc(C3CCCOCC3)n2)c1	Z2158398618	['Z2158398618', '2,4-dimethyl-6-[5-(oxepan-4-yl)-1,2,4-oxadiazol-3-yl]pyridine', 'Z2158398618', '2,4-dimethyl-6-[5-(oxepan-4-yl)-1,2,4-oxadiazol-3-yl]pyridine', None]	273.147727	2.4883900000000008	positive	enamdisc	pluskal_enamine_5009_H4_id
FBIHPGCYCKDCRK-UHFFFAOYSA-N	FBIHPGCYCKDCRK	CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1	CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1	Z167822822	['Z167822822', '1-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-1,2-dihydroquinoxalin-2-one', 'Z167822822', '1-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-1,2-dihydroquinoxalin-2-one', None]	350.104876	-0.028229999999999	both	enamdisc	pluskal_enamine_5009_H4_id
UAILKFUKFUBZFT-UHFFFAOYSA-N	UAILKFUKFUBZFT	C1CC(c2nsc(N3CC(N4CCOCC4)C3)n2)CCO1	C1CC(c2nsc(N3CC(N4CCOCC4)C3)n2)CCO1	4-{1-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl}morpholine	['4-{1-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl}morpholine']	310.146347	0.5175800000000004	positive	enamdisc	pluskal_enamine_5009_H4_id
VIGRAYVGSCFIIO-UHFFFAOYSA-N	VIGRAYVGSCFIIO	O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1	O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1	Z2374305919	['Z2374305919', 'N-(pyridin-3-ylmethylsulfonyl)bicyclo[4.1.0]heptane-3-carboxamide', 'N-[(pyridin-3-yl)methanesulfonyl]bicyclo[4.1.0]heptane-3-carboxamide', 'Z2374305919', 'N-[(pyridin-3-yl)methanesulfonyl]bicyclo[4.1.0]heptane-3-carboxamide', None]	294.103813	1.4090899999999995	both	enamdisc	pluskal_enamine_5009_H5_id
FTUFUEPKXXDQJP-UHFFFAOYSA-N	FTUFUEPKXXDQJP	CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1	CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1	Z2033618452	['Z2033618452', '1-(4-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperazin-1-yl)ethan-1-one', 'Z2033618452', '1-(4-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperazin-1-yl)ethan-1-one', None]	310.154209	0.1764700000000001	positive	enamdisc	pluskal_enamine_5009_H5_id
NPGJNWCDEQOFKT-UHFFFAOYSA-N	NPGJNWCDEQOFKT	O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1	O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1	Z599605232	['Z599605232', '1-[benzyl(cyclopropyl)sulfamoyl]piperidine-3-carboxylic acid', 'Z599605232', '1-[benzyl(cyclopropyl)sulfamoyl]piperidine-3-carboxylic acid', None]	338.130028	1.63769	both	enamdisc	pluskal_enamine_5009_H5_id
PTLCYUISVXTWJC-UHFFFAOYSA-N	PTLCYUISVXTWJC	Cc1nnc(-n2nccc2NC(=O)CC(C)(C)C)cc1	Cc1nnc(-n2nccc2NC(=O)CC(C)(C)C)cc1	3,3-dimethyl-N-[1-(6-methylpyridazin-3-yl)-1H-pyrazol-5-yl]butanamide	['3,3-dimethyl-N-[1-(6-methylpyridazin-3-yl)-1H-pyrazol-5-yl]butanamide']	273.15896	1.7200899999999992	positive	enamdisc	pluskal_enamine_5009_H5_id
HUWZRKAGIWDWAR-UHFFFAOYSA-N	HUWZRKAGIWDWAR	CCC(=O)N(c1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)s1)C1CC1	CCC(=O)N(c1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)s1)C1CC1	N-cyclopropyl-N-(5-{[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}-1,3,4-thiadiazol-2-yl)propanamide	['N-cyclopropyl-N-(5-{[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}-1,3,4-thiadiazol-2-yl)propanamide']	443.080985	2.6930700000000005	both	enamdisc	pluskal_enamine_5009_H5_id
FDAKXVWCKJFEJL-UHFFFAOYSA-N	FDAKXVWCKJFEJL	Nc1nccc(C2CCCN(C(=O)c3ccc(Oc4cnccc4)cc3)C2)n1	Nc1nccc(C2CCCN(C(=O)c3ccc(Oc4cnccc4)cc3)C2)n1	Z1937346707	['Z1937346707', '4-{1-[4-(pyridin-3-yloxy)benzoyl]piperidin-3-yl}pyrimidin-2-amine', 'Z1937346707', '4-{1-[4-(pyridin-3-yloxy)benzoyl]piperidin-3-yl}pyrimidin-2-amine', None]	375.169525	1.85105	positive	enamdisc	pluskal_enamine_5009_H5_id
LVJSXNHEDNKYIJ-UHFFFAOYSA-N	LVJSXNHEDNKYIJ	CCOC(=O)Cc1cc(S(=O)(=O)NC(C)CCN)ccc1	CCOC(=O)Cc1cc(S(=O)(=O)NC(C)CCN)ccc1	ethyl 2-{3-[(4-aminobutan-2-yl)sulfamoyl]phenyl}acetate hydrochloride	['ethyl 2-{3-[(4-aminobutan-2-yl)sulfamoyl]phenyl}acetate hydrochloride']	314.130028	0.6450800000000009	positive	enamdisc	pluskal_enamine_5009_H5_id
AWHCLOFKGQZVGX-UHFFFAOYSA-N	AWHCLOFKGQZVGX	COc1c(NS(=O)(=O)c2cncc(F)c2)cc(C(=O)O)cc1	COc1c(NS(=O)(=O)c2cncc(F)c2)cc(C(=O)O)cc1	Z1154375735	['Z1154375735', '3-(5-fluoropyridine-3-sulfonamido)-4-methoxybenzoic acid', 'Z1154375735', '3-(5-fluoropyridine-3-sulfonamido)-4-methoxybenzoic acid', None]	326.037271	0.7225599999999995	negative	enamdisc	pluskal_enamine_5009_H5_id
LRYVFQOQUWLZIW-UHFFFAOYSA-N	LRYVFQOQUWLZIW	CC(C)(C)n1ncc2c1nc(NCC(O)COc1ccc(F)cc1)[nH]c2=O	CC(C)(C)n1ncc2c1nc(NCC(O)COc1ccc(F)cc1)[nH]c2=O	Z1083963938	['Z1083963938', '1-tert-butyl-6-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one', '1-tert-butyl-6-{[3-(4-fluorophenoxy)-2-hydroxypropyl]amino}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z1083963938', '1-tert-butyl-6-{[3-(4-fluorophenoxy)-2-hydroxypropyl]amino}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	375.170668	1.4939499999999997	both	enamdisc	pluskal_enamine_5009_H6_id
SMFGUZMOQDAQHS-UHFFFAOYSA-N	SMFGUZMOQDAQHS	Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1	Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1	Z847020336	['Z847020336', '3-[(3,4-dimethylbenzenesulfonyl)methyl]-5-(propan-2-yl)-1,2,4-oxadiazole', 'Z847020336', '3-[(3,4-dimethylbenzenesulfonyl)methyl]-5-(propan-2-yl)-1,2,4-oxadiazole', None]	294.103813	2.4568900000000005	positive	enamdisc	pluskal_enamine_5009_H6_id
RJAAJAOMFQIFKU-UHFFFAOYSA-N	RJAAJAOMFQIFKU	Cc1nc(-c2noc(C3CC(=O)N(c4cc5c(cc4)CCC5)C3)n2)co1	Cc1nc(-c2noc(C3CC(=O)N(c4cc5c(cc4)CCC5)C3)n2)co1	Z2160489151	['Z2160489151', '1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one', 'Z2160489151', '1-(2,3-dihydro-1H-inden-5-yl)-4-[3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one', None]	350.13789	2.06275	positive	enamdisc	pluskal_enamine_5009_H6_id
IOYAAGDKSBATTL-UHFFFAOYSA-N	IOYAAGDKSBATTL	O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(Nc2ccccc2)C1	O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(Nc2ccccc2)C1	AKOS033062230	['AKOS033062230', 'Z1126893869', '1-[3-(phenylamino)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one', 'AKOS033062230', '1-[3-(phenylamino)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one', None]	338.135446	2.17958	both	enamdisc	pluskal_enamine_5009_H6_id
ISOBSMUAYZSTOX-UHFFFAOYSA-N	ISOBSMUAYZSTOX	Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1	Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1	AKOS033386574	['AKOS033386574', 'Z1510574414', '2-[1-(5-cyclopropyl-1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine', 'AKOS033386574', '2-[1-(5-cyclopropyl-1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine', None]	310.179361	2.5481700000000007	positive	enamdisc	pluskal_enamine_5009_H6_id
QYULJBQHELHINY-UHFFFAOYSA-N	QYULJBQHELHINY	CC1Oc2c(cc(NC(=O)c3cc(NC(=O)C4Cc5ccccc5O4)ccc3)cc2)NC1=O	CC1Oc2c(cc(NC(=O)c3cc(NC(=O)C4Cc5ccccc5O4)ccc3)cc2)NC1=O	Z504972682	['Z504972682', 'N-{3-[(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbamoyl]phenyl}-2,3-dihydro-1-benzofuran-2-carboxamide', 'Z504972682', 'N-{3-[(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbamoyl]phenyl}-2,3-dihydro-1-benzofuran-2-carboxamide', None]	443.148121	1.4244299999999994	both	enamdisc	pluskal_enamine_5009_H6_id
VDURJCBRVDBYFE-UHFFFAOYSA-N	VDURJCBRVDBYFE	CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1	CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1	Z1682173161	['Z1682173161', '3-{[2-(1,3-thiazol-2-yl)propan-2-yl]sulfamoyl}benzoic acid', 'Z1682173161', '3-{[2-(1,3-thiazol-2-yl)propan-2-yl]sulfamoyl}benzoic acid', None]	326.039499	1.8374700000000004	both	enamdisc	pluskal_enamine_5009_H6_id
IXGRLBCVZINDRD-UHFFFAOYSA-N	IXGRLBCVZINDRD	CCc1cc(NC(=O)c2ccnn2C(C)C)nc(C)n1	CCc1cc(NC(=O)c2ccnn2C(C)C)nc(C)n1	Z1457807245	['Z1457807245', 'N-(6-ethyl-2-methylpyrimidin-4-yl)-2-propan-2-ylpyrazole-3-carboxamide', 'N-(6-ethyl-2-methylpyrimidin-4-yl)-1-(propan-2-yl)-1H-pyrazole-5-carboxamide', 'Z1457807245', 'N-(6-ethyl-2-methylpyrimidin-4-yl)-1-(propan-2-yl)-1H-pyrazole-5-carboxamide', None]	273.15896	1.83238	positive	enamdisc	pluskal_enamine_5009_H6_id
SREQCELZEYRPMT-UHFFFAOYSA-N	SREQCELZEYRPMT	CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1	CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1	Z2004653626	['Z2004653626', '2-cyclopropyl-4-(3-methanesulfonylpyrrolidine-1-carbonyl)pyridine', 'Z2004653626', '2-cyclopropyl-4-(3-methanesulfonylpyrrolidine-1-carbonyl)pyridine', None]	294.103813	1.10868	positive	enamdisc	pluskal_enamine_5009_H7_id
HCCFAFHPFCQTDK-UHFFFAOYSA-N	HCCFAFHPFCQTDK	CC(=O)N1CCN(c2c3c(C)c(C)[nH]c3ncn2)CC1	CC(=O)N1CCN(c2c3c(C)c(C)[nH]c3ncn2)CC1	Z2433245748	['Z2433245748', '1-(4-{5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one', 'Z2433245748', '1-(4-{5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one', None]	273.15896	0.3247900000000002	positive	enamdisc	pluskal_enamine_5009_H7_id
ZOOSKPTZKSWLQA-UHFFFAOYSA-N	ZOOSKPTZKSWLQA	O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1	O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1	Z648944046	['Z648944046', 'N-(cyclopropylmethyl)-1-{2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl}piperidine-3-carboxamide', 'Z648944046', 'N-(cyclopropylmethyl)-1-{2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl}piperidine-3-carboxamide', None]	375.213362	2.025499999999999	both	enamdisc	pluskal_enamine_5009_H7_id
WIYMNZBIPWYPFL-UHFFFAOYSA-N	WIYMNZBIPWYPFL	Cc1nc(N(C)C(=O)Cn2nc(C(F)(F)F)c3c2CCC3)ccc1	Cc1nc(N(C)C(=O)Cn2nc(C(F)(F)F)c3c2CCC3)ccc1	Z3048995835	['Z3048995835', 'N-methyl-N-(6-methylpyridin-2-yl)-2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetamide', 'Z3048995835', 'N-methyl-N-(6-methylpyridin-2-yl)-2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetamide', None]	338.135446	2.15757	positive	enamdisc	pluskal_enamine_5009_H7_id
KRGQDGAEGWJUBY-UHFFFAOYSA-N	KRGQDGAEGWJUBY	CCc1cc(C(=O)NC(CC)C(O)c2c(F)cccc2F)cc(=O)[nH]1	CCc1cc(C(=O)NC(CC)C(O)c2c(F)cccc2F)cc(=O)[nH]1	Z1616675152	['Z1616675152', 'N-[1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide', 'Z1616675152', 'N-[1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide', None]	350.144199	3.1932600000000013	both	enamdisc	pluskal_enamine_5009_H7_id
RMKFZZGZMQAZJY-UHFFFAOYSA-N	RMKFZZGZMQAZJY	Cc1cc(F)c(NC(=O)Cn2c(=O)cnc3ccccc32)cc1	Cc1cc(F)c(NC(=O)Cn2c(=O)cnc3ccccc32)cc1	N-(2-fluoro-4-methylphenyl)-2-(2-oxoquinoxalin-1(2H)-yl)acetamide	['N-(2-fluoro-4-methylphenyl)-2-(2-oxoquinoxalin-1(2H)-yl)acetamide', 'AKOS002513863', 'Z19024869', 'N-(2-fluoro-4-methylphenyl)-2-(2-oxoquinoxalin-1-yl)acetamide', 'N-(2-fluoro-4-methylphenyl)-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide', 'N-(2-fluoro-4-methylphenyl)-2-(2-oxoquinoxalin-1(2H)-yl)acetamide', 'N-(2-fluoro-4-methylphenyl)-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide', None]	311.107005	2.5188700000000006	missing	enamdisc	pluskal_enamine_5009_H7_id
JBLRPHOSWPEXRN-JFIBYHEFSA-N	JBLRPHOSWPEXRN	CCC(NC(=O)Nc1cn(CC(=O)N2CC(C)OC(C)C2)nc1)c1cc([N+](=O)[O-])ccc1	CC[C@@H](NC(=O)Nc1cn(CC(=O)N2CC(C)OC(C)C2)nc1)c1cc([N+](=O)[O-])ccc1	Z1531306616	['Z1531306616', '3-{1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-1-[(1R)-1-(3-nitrophenyl)propyl]urea', 'Z1531306616', '3-{1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-1-[(1R)-1-(3-nitrophenyl)propyl]urea', None]	444.212118	1.88397	both	enamdisc	pluskal_enamine_5009_H7_id
FJOMUIFOIMECMQ-UHFFFAOYSA-N	FJOMUIFOIMECMQ	CC(NC(=O)c1c(-c2cnccc2)[nH]nc1)c1ccc(Cl)cc1	CC(NC(=O)c1c(-c2cnccc2)[nH]nc1)c1ccc(Cl)cc1	Z1147314593	['Z1147314593', 'N-[1-(4-chlorophenyl)ethyl]-3-(pyridin-3-yl)-1H-pyrazole-4-carboxamide', 'Z1147314593', 'N-[1-(4-chlorophenyl)ethyl]-3-(pyridin-3-yl)-1H-pyrazole-4-carboxamide', None]	326.093439	3.126660000000001	both	enamdisc	pluskal_enamine_5009_H7_id
AEAPMULDVUIQBT-UHFFFAOYSA-N	AEAPMULDVUIQBT	CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1	CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1	Z371528276	['Z371528276', '6-{[1-(1H-1,3-benzodiazol-2-yl)-2-methylpropyl]carbamoyl}pyridine-3-carboxylic acid', 'Z371528276', '6-{[1-(1H-1,3-benzodiazol-2-yl)-2-methylpropyl]carbamoyl}pyridine-3-carboxylic acid', None]	338.13789	2.19065	both	enamdisc	pluskal_enamine_5009_H8_id
XIEGQHYTHPLJRI-UHFFFAOYSA-N	XIEGQHYTHPLJRI	Cc1cc(F)c(C(=O)N2CCN3C(=O)CCC3C2)cc1F	Cc1cc(F)c(C(=O)N2CCN3C(=O)CCC3C2)cc1F	Z1553101010	['Z1553101010', '2-(2,5-difluoro-4-methylbenzoyl)-octahydropyrrolo[1,2-a]pyrazin-6-one', 'Z1553101010', '2-(2,5-difluoro-4-methylbenzoyl)-octahydropyrrolo[1,2-a]pyrazin-6-one', None]	294.117984	1.6106	positive	enamdisc	pluskal_enamine_5009_H8_id
GGSHTJNLTCJJBT-UHFFFAOYSA-N	GGSHTJNLTCJJBT	NC(CC(F)F)C(=O)Nc1ccc(C2CC(=O)NC(=O)N2)cc1	NC(CC(F)F)C(=O)Nc1ccc(C2CC(=O)NC(=O)N2)cc1	Z2606550396	['Z2606550396', '2-amino-N-[4-(2,6-dioxo-1,3-diazinan-4-yl)phenyl]-4,4-difluorobutanamide', 'Z2606550396', '2-amino-N-[4-(2,6-dioxo-1,3-diazinan-4-yl)phenyl]-4,4-difluorobutanamide', None]	326.119047	0.4428799999999998	both	enamdisc	pluskal_enamine_5009_H8_id
LUNVASZQPXNYJV-UHFFFAOYSA-N	LUNVASZQPXNYJV	CCCC(C)NC(=O)C1CCCN(C(=O)c2c(-n3cncn3)cc(Br)cc2)C1	CCCC(C)NC(=O)C1CCCN(C(=O)c2c(-n3cncn3)cc(Br)cc2)C1	Z1527863013	['Z1527863013', '1-[4-bromo-2-(1H-1,2,4-triazol-1-yl)benzoyl]-N-(pentan-2-yl)piperidine-3-carboxamide', 'Z1527863013', '1-[4-bromo-2-(1H-1,2,4-triazol-1-yl)benzoyl]-N-(pentan-2-yl)piperidine-3-carboxamide', None]	447.126987	2.9420800000000007	both	enamdisc	pluskal_enamine_5009_H8_id
DCLDRLRPHBOWBK-UHFFFAOYSA-N	DCLDRLRPHBOWBK	Cn1ccc(-c2noc(C3CCN3C3CCCC3)n2)n1	Cn1ccc(-c2noc(C3CCN3C3CCCC3)n2)n1	AKOS034113842	['AKOS034113842', 'Z2992362295', '5-(1-cyclopentylazetidin-2-yl)-3-(1-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole', 'AKOS034113842', '5-(1-cyclopentylazetidin-2-yl)-3-(1-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole', None]	273.15896	1.72477	positive	enamdisc	pluskal_enamine_5009_H8_id
YRXGLHYKLBYEPA-UHFFFAOYSA-N	YRXGLHYKLBYEPA	Cc1cn2cc(C(=O)NCc3nc(N4CCOCC4)ccc3)ccc2c1	Cc1cn2cc(C(=O)NCc3nc(N4CCOCC4)ccc3)ccc2c1	AKOS033766674	['AKOS033766674', 'Z2122916534', '2-methyl-N-[(6-morpholin-4-ylpyridin-2-yl)methyl]indolizine-6-carboxamide', '2-methyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}indolizine-6-carboxamide', 'AKOS033766674', '2-methyl-N-{[6-(morpholin-4-yl)pyridin-2-yl]methyl}indolizine-6-carboxamide', None]	350.174276	1.6503699999999997	positive	enamdisc	pluskal_enamine_5009_H8_id
YGLVUZXFUABJBZ-UHFFFAOYSA-N	YGLVUZXFUABJBZ	COc1cc(C)c(C(=O)NS(=O)(=O)C2CCCCC2)cc1	COc1cc(C)c(C(=O)NS(=O)(=O)C2CCCCC2)cc1	Z1291251027	['Z1291251027', 'N-(cyclohexanesulfonyl)-4-methoxy-2-methylbenzamide', 'Z1291251027', 'N-(cyclohexanesulfonyl)-4-methoxy-2-methylbenzamide', None]	311.119129	1.82409	both	enamdisc	pluskal_enamine_5009_H8_id
MJYXLTKGPBXVKC-SMDDNHRTSA-N	MJYXLTKGPBXVKC	COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2CC(C)OC3C)c1C	COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1C	Z3440725036	['Z3440725036', 'rac-(5R,7S)-N-{[1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-N,5,7-trimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', 'Z3440725036', 'rac-(5R,7S)-N-{[1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-N,5,7-trimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', None]	375.22704	1.83558	both	enamdisc	pluskal_enamine_5009_H8_id
WWLSSMQKGREVDX-UHFFFAOYSA-N	WWLSSMQKGREVDX	CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1	CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1	Z2001452067	['Z2001452067', '2-(4-Hydroxyphenyl)-1-(4-methylsulfonylazepan-1-yl)ethanone', '2-(4-hydroxyphenyl)-1-(4-methanesulfonylazepan-1-yl)ethan-1-one', 'Z2001452067', '2-(4-hydroxyphenyl)-1-(4-methanesulfonylazepan-1-yl)ethan-1-one', None]	311.119129	0.8432799999999996	both	enamdisc	pluskal_enamine_5009_H9_id
IAVXJKAYRBUQFH-UHFFFAOYSA-N	IAVXJKAYRBUQFH	CCc1ccc(-c2ccc(C(=O)N(CC(=O)NC)CC3CCN(S(C)(=O)=O)C3)o2)cc1	CCc1ccc(-c2ccc(C(=O)N(CC(=O)NC)CC3CCN(S(C)(=O)=O)C3)o2)cc1	Z4057124067	['Z4057124067', '2-{1-[5-(4-ethylphenyl)furan-2-yl]-N-[(1-methanesulfonylpyrrolidin-3-yl)methyl]formamido}-N-methylacetamide', 'Z4057124067', '2-{1-[5-(4-ethylphenyl)furan-2-yl]-N-[(1-methanesulfonylpyrrolidin-3-yl)methyl]formamido}-N-methylacetamide', None]	447.182792	1.489260000000001	both	enamdisc	pluskal_enamine_5009_H9_id
DRSQEYXFSKLTMV-UHFFFAOYSA-N	DRSQEYXFSKLTMV	Cc1c(-c2nc(C3(c4ccccc4)CCC3)no2)n(C)nc1	Cc1c(-c2nc(C3(c4ccccc4)CCC3)no2)n(C)nc1	Z2370182438	['Z2370182438', '5-(1,4-dimethyl-1H-pyrazol-5-yl)-3-(1-phenylcyclobutyl)-1,2,4-oxadiazole', 'Z2370182438', '5-(1,4-dimethyl-1H-pyrazol-5-yl)-3-(1-phenylcyclobutyl)-1,2,4-oxadiazole', None]	294.148061	2.704370000000001	positive	enamdisc	pluskal_enamine_5009_H9_id
NGSSPTNWSOBHAR-UHFFFAOYSA-N	NGSSPTNWSOBHAR	CC1(O)CCCN(C(=O)c2cc3c(cc2)CCCC3)C1	CC1(O)CCCN(C(=O)c2cc3c(cc2)CCCC3)C1	Z1557636630	['Z1557636630', '3-methyl-1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-3-ol', 'Z1557636630', '3-methyl-1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-3-ol', None]	273.172879	2.3882700000000003	positive	enamdisc	pluskal_enamine_5009_H9_id
CTFZQJITHPBOTA-UHFFFAOYSA-N	CTFZQJITHPBOTA	COc1cc(CC(=O)N2CCN(CC3CCCCN3C)CC2)c(OC)cc1	COc1cc(CC(=O)N2CCN(CC3CCCCN3C)CC2)c(OC)cc1	AKOS033111428	['AKOS033111428', 'Z1148739062', '2-(2,5-dimethoxyphenyl)-1-{4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl}ethan-1-one', 'AKOS033111428', '2-(2,5-dimethoxyphenyl)-1-{4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl}ethan-1-one', None]	375.252192	0.8952700000000018	positive	enamdisc	pluskal_enamine_5009_H9_id
JVGIMQQYCZWHMC-UHFFFAOYSA-N	JVGIMQQYCZWHMC	COc1cc(C(=O)NCC2(c3ccccc3)CC2)nc(C(=O)O)c1	COc1cc(C(=O)NCC2(c3ccccc3)CC2)nc(C(=O)O)c1	Z3173040667	['Z3173040667', '4-methoxy-6-{[(1-phenylcyclopropyl)methyl]carbamoyl}pyridine-2-carboxylic acid', 'Z3173040667', '4-methoxy-6-{[(1-phenylcyclopropyl)methyl]carbamoyl}pyridine-2-carboxylic acid', None]	326.126657	1.62346	both	enamdisc	pluskal_enamine_5009_H9_id
BLKAQERWJJHCAZ-UHFFFAOYSA-N	BLKAQERWJJHCAZ	Cc1nc2c(cc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2)[nH]1	Cc1nc2c(cc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2)[nH]1	N-(2-methyl-1H-1,3-benzodiazol-5-yl)-6-(morpholin-4-yl)pyrimidine-4-carboxamide	['N-(2-methyl-1H-1,3-benzodiazol-5-yl)-6-(morpholin-4-yl)pyrimidine-4-carboxamide']	338.149124	0.4511599999999994	both	enamdisc	pluskal_enamine_5009_H9_id
RZRBVJXWISSKJF-UHFFFAOYSA-N	RZRBVJXWISSKJF	COc1cccc(C(CNC(=O)N2CCC(C)(C(=O)O)CC2)OC)c1	COc1cccc(C(CNC(=O)N2CCC(C)(C(=O)O)CC2)OC)c1	AKOS033991383	['AKOS033991383', 'Z2711568783', '1-{[2-methoxy-2-(3-methoxyphenyl)ethyl]carbamoyl}-4-methylpiperidine-4-carboxylic acid', 'AKOS033991383', '1-{[2-methoxy-2-(3-methoxyphenyl)ethyl]carbamoyl}-4-methylpiperidine-4-carboxylic acid', None]	350.184172	1.76188	both	enamdisc	pluskal_enamine_5009_H9_id
BZXIJFLBSPGESX-FVRDMJKUSA-N	BZXIJFLBSPGESX	Cc1c(C(C)n2cc(CC(O)c3ccccn3)nn2)ccc(F)c1	Cc1c([C@H](C)n2cc(CC(O)c3ccccn3)nn2)ccc(F)c1	Z2982761566	['Z2982761566', '2-{1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}-1-(pyridin-2-yl)ethan-1-ol', 'Z2982761566', '2-{1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}-1-(pyridin-2-yl)ethan-1-ol', None]	326.154289	2.787180000000001	positive	enamdisc	pluskal_enamine_5009_H10_id
VEFTUNLDRJLJAZ-UHFFFAOYSA-N	VEFTUNLDRJLJAZ	O=C(NC1CCCC1)N1CCC(c2ccccn2)CC1	O=C(NC1CCCC1)N1CCC(c2ccccn2)CC1	Z1509958092	['Z1509958092', 'N-cyclopentyl-4-(pyridin-2-yl)piperidine-1-carboxamide', 'Z1509958092', 'N-cyclopentyl-4-(pyridin-2-yl)piperidine-1-carboxamide', None]	273.184112	2.858490000000001	positive	enamdisc	pluskal_enamine_5009_H10_id
MOYPDDBQUQOXQJ-UHFFFAOYSA-N	MOYPDDBQUQOXQJ	O=C(NCC(C(=O)O)c1ccccc1)c1nc(C2CC2)ncc1	O=C(NCC(C(=O)O)c1ccccc1)c1nc(C2CC2)ncc1	AKOS033351195	['AKOS033351195', 'Z1445539515', '3-[(2-cyclopropylpyrimidin-4-yl)formamido]-2-phenylpropanoic acid', 'AKOS033351195', '3-[(2-cyclopropylpyrimidin-4-yl)formamido]-2-phenylpropanoic acid', None]	311.126991	1.7880699999999996	both	enamdisc	pluskal_enamine_5009_H10_id
GMNWOYBKMKWXPO-UHFFFAOYSA-N	GMNWOYBKMKWXPO	COc1cccc(C(O)CN(Cc2ccccc2)C(=O)Cn2cnc3c(cnn3C)c2=O)c1	COc1cccc(C(O)CN(Cc2ccccc2)C(=O)Cn2cnc3c(cnn3C)c2=O)c1	Z1515799674	['Z1515799674', 'N-benzyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetamide', 'Z1515799674', 'N-benzyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetamide', None]	447.190654	1.80064	both	enamdisc	pluskal_enamine_5009_H10_id
SPLAIZWALPYRND-UHFFFAOYSA-N	SPLAIZWALPYRND	Cc1c(Cl)cncc1NC(=O)N1CCCN(C(=O)C(C)C)CC1	Cc1c(Cl)cncc1NC(=O)N1CCCN(C(=O)C(C)C)CC1	Z2295389549	['Z2295389549', 'N-(5-chloro-4-methylpyridin-3-yl)-4-(2-methylpropanoyl)-1,4-diazepane-1-carboxamide', 'Z2295389549', 'N-(5-chloro-4-methylpyridin-3-yl)-4-(2-methylpropanoyl)-1,4-diazepane-1-carboxamide', None]	338.150954	2.3303000000000003	positive	enamdisc	pluskal_enamine_5009_H10_id
LYFHMFWYICOQQO-UHFFFAOYSA-N	LYFHMFWYICOQQO	O=S(=O)(c1ccc(Br)o1)N1CCN(C2CCCCC2)CC1	O=S(=O)(c1ccc(Br)o1)N1CCN(C2CCCCC2)CC1	Z1675659007	['Z1675659007', '1-[(5-bromofuran-2-yl)sulfonyl]-4-cyclohexylpiperazine', 'Z1675659007', '1-[(5-bromofuran-2-yl)sulfonyl]-4-cyclohexylpiperazine', None]	376.045626	2.5730900000000005	positive	enamdisc	pluskal_enamine_5009_H10_id
OFRFTMKQZMDHQJ-UHFFFAOYSA-N	OFRFTMKQZMDHQJ	CC(C)c1cc2c(cc1)ncnc2NCc1nccc(N)n1	CC(C)c1cc2c(cc1)ncnc2NCc1nccc(N)n1	N-[(4-aminopyrimidin-2-yl)methyl]-6-(propan-2-yl)quinazolin-4-amine	['N-[(4-aminopyrimidin-2-yl)methyl]-6-(propan-2-yl)quinazolin-4-amine']	294.159295	1.4384399999999995	both	enamdisc	pluskal_enamine_5009_H10_id
MBXDEPDDAHDNCZ-LJQANCHMSA-N	MBXDEPDDAHDNCZ	CC(C)(C)C(N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1	CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1	Z2464699879	['Z2464699879', '(2S)-2-amino-N-({3-[(1H-1,3-benzodiazol-1-yl)methyl]phenyl}methyl)-3,3-dimethylbutanamide', 'Z2464699879', '(2S)-2-amino-N-({3-[(1H-1,3-benzodiazol-1-yl)methyl]phenyl}methyl)-3,3-dimethylbutanamide', None]	350.210661	2.53636	both	enamdisc	pluskal_enamine_5009_H10_id
KOMZIZVBYBJWSK-UHFFFAOYSA-N	KOMZIZVBYBJWSK	CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1	CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1	Z1193172621	['Z1193172621', '4-fluoro-N-(2-methanesulfonamidoethyl)-N-methylbenzamide', 'Z1193172621', '4-fluoro-N-(2-methanesulfonamidoethyl)-N-methylbenzamide', None]	274.078742	0.3921899999999998	both	enamdisc	pluskal_enamine_5009_H11_id
KKHNQVYJNQMZOG-UHFFFAOYSA-N	KKHNQVYJNQMZOG	Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12	Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12	AKOS027047112	['AKOS027047112', 'Z2295748194', '7-[4-(4-chlorophenyl)-3-methylbutanoyl]-3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid', 'AKOS027047112', '7-[4-(4-chlorophenyl)-3-methylbutanoyl]-3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid', None]	376.130218	2.14009	both	enamdisc	pluskal_enamine_5009_H11_id
VYLZKNZBHRLQQS-UHFFFAOYSA-N	VYLZKNZBHRLQQS	CC(F)(F)c1cnc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)cc1	CC(F)(F)c1cnc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)cc1	4-{[2-(1-{[5-(1,1-difluoroethyl)pyridin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)ethyl]carbamoyl}bicyclo[2.2.2]octane-1-carboxylic acid	['4-{[2-(1-{[5-(1,1-difluoroethyl)pyridin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)ethyl]carbamoyl}bicyclo[2.2.2]octane-1-carboxylic acid']	447.208196	2.7528700000000006	both	enamdisc	pluskal_enamine_5009_H11_id
RETFOZIWUZKDJE-UHFFFAOYSA-N	RETFOZIWUZKDJE	COc1cc(OCC(=O)N2CCN(C)c3ccccc3C2)ccc1	COc1cc(OCC(=O)N2CCN(C)c3ccccc3C2)ccc1	Z1083846128	['Z1083846128', '2-(3-methoxyphenoxy)-1-(1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)ethan-1-one', 'Z1083846128', '2-(3-methoxyphenoxy)-1-(1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)ethan-1-one', None]	326.163043	1.1924600000000007	positive	enamdisc	pluskal_enamine_5009_H11_id
GGZONJAMVUFMNH-UHFFFAOYSA-N	GGZONJAMVUFMNH	Cc1c(C(=O)NCC2CCN(S(C)(=O)=O)CC2)cccn1	Cc1c(C(=O)NCC2CCN(S(C)(=O)=O)CC2)cccn1	Z1155102951	['Z1155102951', '2-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide', 'N-[(1-methanesulfonylpiperidin-4-yl)methyl]-2-methylpyridine-3-carboxamide', 'Z1155102951', 'N-[(1-methanesulfonylpiperidin-4-yl)methyl]-2-methylpyridine-3-carboxamide', None]	311.130363	0.6819999999999997	both	enamdisc	pluskal_enamine_5009_H11_id
YAUCZVWZZAGXNA-UHFFFAOYSA-N	YAUCZVWZZAGXNA	C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1	C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1	N-[4-(4-methanesulfonamidophenyl)-1,3-thiazol-2-yl]pent-4-enamide	['N-[4-(4-methanesulfonamidophenyl)-1,3-thiazol-2-yl]pent-4-enamide']	351.071133	1.94506	both	enamdisc	pluskal_enamine_5009_H11_id
GADSDSBJMGPGBL-UHFFFAOYSA-N	GADSDSBJMGPGBL	NCc1cn2cc(C(=O)N3CCCC3c3ccc(F)cc3)nc2cc1	NCc1cn2cc(C(=O)N3CCCC3c3ccc(F)cc3)nc2cc1	1-{2-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridin-6-yl}methanamine	['1-{2-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridin-6-yl}methanamine']	338.154289	2.53106	positive	enamdisc	pluskal_enamine_5009_H11_id
PVFFAPZSEDJZQL-UHFFFAOYSA-N	PVFFAPZSEDJZQL	O=C(Nc1ccccc1Cc1ccccc1)C1CCNCC1	O=C(Nc1ccccc1Cc1ccccc1)C1CCNCC1	AKOS000165282	['AKOS000165282' 'N-(2-benzylphenyl)piperidine-4-carboxamide']	294.173213	2.7254700000000005	positive	enamdisc	pluskal_enamine_5009_H11_id
WBXLBOMDLLCWSW-UHFFFAOYSA-N	WBXLBOMDLLCWSW	CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12	CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12	AKOS033008441	"['AKOS033008441', 'Z1050893164', ""1'-[3-(methanesulfonylmethyl)-1-benzofuran-2-carbonyl]-1,3'-bipyrrolidine"", 'AKOS033008441', ""1'-[3-(methanesulfonylmethyl)-1-benzofuran-2-carbonyl]-1,3'-bipyrrolidine"", None]"	376.145678	1.7498599999999993	positive	enamdisc	pluskal_enamine_5009_H12_id
AQQWSEQXPBGENC-RIJFORKLSA-N	AQQWSEQXPBGENC	O=C(NC1CC(Cn2cccn2)CC1O)c1c2CCCc2ncc1	O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1c2CCCc2ncc1	Z3687013571	['Z3687013571', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-5H,6H,7H-cyclopenta[b]pyridine-4-carboxamide', 'Z3687013571', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-5H,6H,7H-cyclopenta[b]pyridine-4-carboxamide', None]	326.174276	1.172169999999999	both	enamdisc	pluskal_enamine_5009_H12_id
OLYXPFXZSHLLLW-UHFFFAOYSA-N	OLYXPFXZSHLLLW	C=CCN(C(=O)c1c(C)n(C)nc1C)C1CCS(=O)(=O)C1	C=CCN(C(=O)c1c(C)n(C)nc1C)C1CCS(=O)(=O)C1	Z2013225164	['Z2013225164', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-1,3,5-trimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide', 'Z2013225164', 'N-(1,1-dioxo-1lambda6-thiolan-3-yl)-1,3,5-trimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide', None]	311.130363	0.6881100000000002	positive	enamdisc	pluskal_enamine_5009_H12_id
OFDYBXVXTQFEJL-UHFFFAOYSA-N	OFDYBXVXTQFEJL	CC(O)CN(c1ccccc1)S(=O)(=O)c1cn(C)nc1	CC(O)CN(c1ccccc1)S(=O)(=O)c1cn(C)nc1	N-(2-hydroxypropyl)-1-methyl-N-phenyl-1H-pyrazole-4-sulfonamide	['N-(2-hydroxypropyl)-1-methyl-N-phenyl-1H-pyrazole-4-sulfonamide']	295.099062	0.5075799999999997	negative	enamdisc	pluskal_enamine_5009_H12_id
MGJGQBDRSKOREM-UHFFFAOYSA-N	MGJGQBDRSKOREM	O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1	O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1	AKOS033006486	['AKOS033006486', 'Z1047694474', '2-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)-N-(2-phenoxyethyl)acetamide', 'AKOS033006486', '2-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)-N-(2-phenoxyethyl)acetamide', None]	338.163043	1.6533699999999991	positive	enamdisc	pluskal_enamine_5009_H12_id
PDOVKXLCBOBPDV-UHFFFAOYSA-N	PDOVKXLCBOBPDV	CC1(c2ccc(CNC(=O)c3cc4c([nH]c(=O)cc4C(F)(F)F)o3)cc2)NC(=O)NC1=O	CC1(c2ccc(CNC(=O)c3cc4c([nH]c(=O)cc4C(F)(F)F)o3)cc2)NC(=O)NC1=O	Z1014752328	['Z1014752328', 'N-{[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}-6-oxo-4-(trifluoromethyl)-6H,7H-furo[2,3-b]pyridine-2-carboxamide', 'Z1014752328', 'N-{[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}-6-oxo-4-(trifluoromethyl)-6H,7H-furo[2,3-b]pyridine-2-carboxamide', None]	448.099454	2.37713	both	enamdisc	pluskal_enamine_5009_H12_id
WNQNNFSACCIVOY-UHFFFAOYSA-N	WNQNNFSACCIVOY	CC1(C)CC(NC(=O)c2c3ncccn3nc2)CCO1	CC1(C)CC(NC(=O)c2c3ncccn3nc2)CCO1	Z1510955638	['Z1510955638', 'N-(2,2-dimethyloxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Z1510955638', 'N-(2,2-dimethyloxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	274.142976	1.1477799999999998	positive	enamdisc	pluskal_enamine_5009_H12_id
BFPHRASYFGEPQF-UHFFFAOYSA-N	BFPHRASYFGEPQF	O=C(c1cc(-n2cnnn2)ccc1)N1CCCC1Cc1ccc(F)cc1	O=C(c1cc(-n2cnnn2)ccc1)N1CCCC1Cc1ccc(F)cc1	Z740498608	['Z740498608', '[2-[(4-Fluorophenyl)methyl]pyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone', '1-(3-{2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}phenyl)-1H-1,2,3,4-tetrazole', 'Z740498608', '1-(3-{2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}phenyl)-1H-1,2,3,4-tetrazole', None]	351.149538	2.3492700000000006	both	enamdisc	pluskal_enamine_5009_H12_id
WZUYIQWPZJBOBN-UHFFFAOYSA-N	WZUYIQWPZJBOBN	Cn1nccc1C(=O)NCCc1cn(-c2ccccc2)nc1	Cn1nccc1C(=O)NCCc1cn(-c2ccccc2)nc1	Z915771302	['Z915771302', '1-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide', 'Z915771302', '1-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide', None]	295.14331	1.2788699999999995	both	enamdisc	pluskal_enamine_5009_H13_id
GSJZKMYWTWZPIZ-UHFFFAOYSA-N	GSJZKMYWTWZPIZ	COC(=O)Nc1c(F)ccc(NC(=O)c2cc3c(cc2)c(=O)n(-c2ccccc2)c(=O)[nH]3)c1	COC(=O)Nc1c(F)ccc(NC(=O)c2cc3c(cc2)c(=O)n(-c2ccccc2)c(=O)[nH]3)c1	Z1067567754	['Z1067567754', 'methyl N-[5-(2,4-dioxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-7-amido)-2-fluorophenyl]carbamate', 'Z1067567754', 'methyl N-[5-(2,4-dioxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-7-amido)-2-fluorophenyl]carbamate', None]	448.118298	3.6141200000000016	negative	enamdisc	pluskal_enamine_5009_H13_id
CLVUKIAXMWEDTK-UHFFFAOYSA-N	CLVUKIAXMWEDTK	Cc1ccc(NC(=O)CCc2c(C)nc3nc[nH]n3c2=O)cc1	Cc1ccc(NC(=O)CCc2c(C)nc3nc[nH]n3c2=O)cc1	AKOS001813428	['AKOS001813428', 'AKOS032404828', 'SR-01000131121', 'SR-01000131121-1', 'Z454218752', '3-(5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(p-tolyl)propanamide', '3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(4-methylphenyl)propanamide', 'AKOS001813428', '3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(4-methylphenyl)propanamide', None]	311.138225	1.74668	both	enamdisc	pluskal_enamine_5009_H13_id
QWVKCNQTXGWIDR-UHFFFAOYSA-N	QWVKCNQTXGWIDR	CS(=O)(=O)N1CCC(Cc2nc(-c3nccc4c3CCCC4)no2)CC1	CS(=O)(=O)N1CCC(Cc2nc(-c3nccc4c3CCCC4)no2)CC1	Z2899227268	['Z2899227268', '1-{5-[(1-methanesulfonylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydroisoquinoline', 'Z2899227268', '1-{5-[(1-methanesulfonylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydroisoquinoline', None]	376.156912	1.6803499999999998	positive	enamdisc	pluskal_enamine_5009_H13_id
BWQLFCHJVXYTHN-UHFFFAOYSA-N	BWQLFCHJVXYTHN	CC(C)N1CCC(NC(=O)c2cn(C)nc2-c2ccccc2)CC1	CC(C)N1CCC(NC(=O)c2cn(C)nc2-c2ccccc2)CC1	Z1580971134	['Z1580971134', '1-methyl-3-phenyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide', 'Z1580971134', '1-methyl-3-phenyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide', None]	326.210661	2.25497	positive	enamdisc	pluskal_enamine_5009_H13_id
QFNBCMJGSOPBRA-BEEDKBRMSA-N	QFNBCMJGSOPBRA	OC1CC(Cn2cccn2)CC1NCc1ccc(-n2ccnn2)cc1	O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(-n2ccnn2)cc1	rac-(1R,2R)-4-[(1H-pyrazol-1-yl)methyl]-2-({[4-(1H-1,2,3-triazol-1-yl)phenyl]methyl}amino)cyclopentan-1-ol	['rac-(1R,2R)-4-[(1H-pyrazol-1-yl)methyl]-2-({[4-(1H-1,2,3-triazol-1-yl)phenyl]methyl}amino)cyclopentan-1-ol']	338.185509	1.1483799999999995	both	enamdisc	pluskal_enamine_5009_H13_id
ARSRBACHXWRWJM-UHFFFAOYSA-N	ARSRBACHXWRWJM	COC1(C(=O)NC2CCN(C(=O)c3n[nH]nc3)C(C)C2)CCCOC1	COC1(C(=O)NC2CCN(C(=O)c3n[nH]nc3)C(C)C2)CCCOC1	Z4522000548	['Z4522000548', '3-methoxy-N-[2-methyl-1-(1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]oxane-3-carboxamide', 'Z4522000548', '3-methoxy-N-[2-methyl-1-(1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]oxane-3-carboxamide', None]	351.190654	0.0548900000000005	both	enamdisc	pluskal_enamine_5009_H13_id
CDKIOWUGLFMUDM-UHFFFAOYSA-N	CDKIOWUGLFMUDM	COc1nn2c(C(=O)N3CCCCC3)c(C)nc2cc1	COc1nn2c(C(=O)N3CCCCC3)c(C)nc2cc1	Z1981882064	['Z1981882064', '1-{6-methoxy-2-methylimidazo[1,2-b]pyridazine-3-carbonyl}piperidine', 'Z1981882064', '1-{6-methoxy-2-methylimidazo[1,2-b]pyridazine-3-carbonyl}piperidine', None]	274.142976	0.8863799999999995	positive	enamdisc	pluskal_enamine_5009_H13_id
VSFKPNRFHJMRHP-UHFFFAOYSA-N	VSFKPNRFHJMRHP	CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1	CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1	Z1001481510	['Z1001481510', 'N-{[2-(4-acetylpiperazin-1-yl)phenyl]methyl}-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide', 'Z1001481510', 'N-{[2-(4-acetylpiperazin-1-yl)phenyl]methyl}-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide', None]	452.161518	2.9771600000000014	both	enamdisc	pluskal_enamine_5009_H14_id
QQOVUMFGCRHILA-NAOUJUTFSA-N	QQOVUMFGCRHILA	CC(NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1	C[C@H](NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1	AKOS032251812	['AKOS032251812', 'Z2366135299', '1-[(1S)-1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(octahydro-1H-inden-5-yl)urea', 'AKOS032251812', '1-[(1S)-1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(octahydro-1H-inden-5-yl)urea', None]	326.210661	3.4087700000000014	both	enamdisc	pluskal_enamine_5009_H14_id
IJEXQUGXNBITNN-UHFFFAOYSA-N	IJEXQUGXNBITNN	CN(C)CCNC(=O)NC1CCN(c2c(F)cccn2)C1	CN(C)CCNC(=O)NC1CCN(c2c(F)cccn2)C1	Z1541661526	['Z1541661526', '3-[2-(dimethylamino)ethyl]-1-[1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]urea', 'Z1541661526', '3-[2-(dimethylamino)ethyl]-1-[1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]urea', None]	295.180839	0.2795900000000006	positive	enamdisc	pluskal_enamine_5009_H14_id
DMBNNPWOMYHFOY-UHFFFAOYSA-N	DMBNNPWOMYHFOY	CN(C)c1cccc(CCc2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1	CN(C)c1cccc(CCc2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1	4-(5-{2-[3-(dimethylamino)phenyl]ethyl}-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolidin-2-one	['4-(5-{2-[3-(dimethylamino)phenyl]ethyl}-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolidin-2-one']	376.189926	2.515950000000001	positive	enamdisc	pluskal_enamine_5009_H14_id
OBBCODCIWZRLKD-UHFFFAOYSA-N	OBBCODCIWZRLKD	Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1	Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1	Z1442629164	"['Z1442629164'
 'N-[2-(2,6-dimethylphenyl)ethyl]-2-oxopiperidine-4-carboxamide']"	274.168128	1.3242099999999994	both	enamdisc	pluskal_enamine_5009_H14_id
HWPCQCSTHPLGQP-UHFFFAOYSA-N	HWPCQCSTHPLGQP	COCC(=O)N1CCN(C(=O)NCc2ncnn2C(C)(C)C)CC1	COCC(=O)N1CCN(C(=O)NCc2ncnn2C(C)(C)C)CC1	Z2000615789	['Z2000615789', 'N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyacetyl)piperazine-1-carboxamide', 'N-[(1-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methoxyacetyl)piperazine-1-carboxamide', 'Z2000615789', 'N-[(1-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methoxyacetyl)piperazine-1-carboxamide', None]	338.206639	-0.0214099999999985	positive	enamdisc	pluskal_enamine_5009_H14_id
JOMZMLZCDGSECY-UHFFFAOYSA-N	JOMZMLZCDGSECY	O=C(Cn1c(=O)oc2c1ccc(Cl)c2)N1CCC2(CC1)OCCO2	O=C(Cn1c(=O)oc2c1ccc(Cl)c2)N1CCC2(CC1)OCCO2	6-CHLORO-3-(2-{1,4-DIOXA-8-AZASPIRO[4.5]DECAN-8-YL}-2-OXOETHYL)-2,3-DIHYDRO-1,3-BENZOXAZOL-2-ONE	"['6-CHLORO-3-(2-{1,4-DIOXA-8-AZASPIRO[4.5]DECAN-8-YL}-2-OXOETHYL)-2,3-DIHYDRO-1,3-BENZOXAZOL-2-ONE'
 'Oprea1_125181' 'HMS1643A04' 'AKOS002019958' 'Z1116556770'
 '6-chloro-3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1,3-benzoxazol-2(3H)-one'
 '6-chloro-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one']"	352.082599	2.08487	positive	enamdisc	pluskal_enamine_5009_H14_id
GVBKNEWRDNHIPQ-KZMQIFKDSA-N	GVBKNEWRDNHIPQ	OC1CC(Cn2cccn2)CC1NCc1c2[nH]ncc2ccc1	O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1c2[nH]ncc2ccc1	rac-(1R,2R)-2-{[(1H-indazol-7-yl)methyl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol	['rac-(1R,2R)-2-{[(1H-indazol-7-yl)methyl]amino}-4-[(1H-pyrazol-1-yl)methyl]cyclopentan-1-ol']	311.17461	1.2055699999999996	both	enamdisc	pluskal_enamine_5009_H14_id
JSJJVZRLXJNEHR-UHFFFAOYSA-N	JSJJVZRLXJNEHR	CCCS(=O)(=O)c1nnnn1-c1cc2c(cc1)OCO2	CCCS(=O)(=O)c1nnnn1-c1cc2c(cc1)OCO2	AKOS000297976	['AKOS000297976', 'Z3219951253', '1-(1,3-dioxaindan-5-yl)-5-(propane-1-sulfonyl)-1H-1,2,3,4-tetrazole', 'AKOS000297976', '1-(1,3-dioxaindan-5-yl)-5-(propane-1-sulfonyl)-1H-1,2,3,4-tetrazole', None]	296.057926	-0.6481400000000004	missing	enamdisc	pluskal_enamine_5009_H15_id
BDNFIKVVLCHCOZ-UHFFFAOYSA-N	BDNFIKVVLCHCOZ	COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1	COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1	Z1090776646	['Z1090776646', 'N-{4-methoxy-3-[(quinolin-2-yl)methoxy]phenyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide', 'Z1090776646', 'N-{4-methoxy-3-[(quinolin-2-yl)methoxy]phenyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide', None]	453.18009	2.5673400000000006	positive	enamdisc	pluskal_enamine_5009_H15_id
OFMBTCQAMOHSAO-WCQYABFASA-N	OFMBTCQAMOHSAO	COCCn1nc2c(c1C(=O)NCCc1c(C)oc(C)n1)CC(C)OC2C	COCCn1nc2c(c1C(=O)NCCc1c(C)oc(C)n1)C[C@H](C)O[C@@H]2C	Z4107138553	['Z4107138553', 'rac-(5R,7S)-N-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl]-2-(2-methoxyethyl)-5,7-dimethyl-2H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', 'Z4107138553', 'rac-(5R,7S)-N-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl]-2-(2-methoxyethyl)-5,7-dimethyl-2H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', None]	376.211055	1.8007799999999998	positive	enamdisc	pluskal_enamine_5009_H15_id
ITDJNDKJDLYFMT-UNWPMLMHSA-N	ITDJNDKJDLYFMT	OC1CC(Cn2ccnc2)CC1NCc1c2NCCCc2ccc1	O[C@H]1CC(Cn2ccnc2)C[C@@H]1NCc1c2NCCCc2ccc1	rac-(1R,2R)-4-[(1H-imidazol-1-yl)methyl]-2-{[(1,2,3,4-tetrahydroquinolin-8-yl)methyl]amino}cyclopentan-1-ol	['rac-(1R,2R)-4-[(1H-imidazol-1-yl)methyl]-2-{[(1,2,3,4-tetrahydroquinolin-8-yl)methyl]amino}cyclopentan-1-ol']	326.210661	1.6804699999999997	both	enamdisc	pluskal_enamine_5009_H15_id
JMQBZLRIXHACDU-UHFFFAOYSA-N	JMQBZLRIXHACDU	Cc1nc(-c2ccccn2)cc(NC(C)CN2CCCC2=O)n1	Cc1nc(-c2ccccn2)cc(NC(C)CN2CCCC2=O)n1	Z1563920565	['Z1563920565', '1-(2-{[2-methyl-6-(pyridin-2-yl)pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one', 'Z1563920565', '1-(2-{[2-methyl-6-(pyridin-2-yl)pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one', None]	311.17461	1.4544799999999998	positive	enamdisc	pluskal_enamine_5009_H15_id
ORBHUDZLYFAZQC-UHFFFAOYSA-N	ORBHUDZLYFAZQC	Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC[S+](C)[O-]	Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC[S+](C)[O-]	Z1682217847	['Z1682217847', '5-chloro-3-[(2-methanesulfinylethyl)sulfamoyl]-2-methylbenzoic acid', 'Z1682217847', '5-chloro-3-[(2-methanesulfinylethyl)sulfamoyl]-2-methylbenzoic acid', None]	339.000192	0.78599	both	enamdisc	pluskal_enamine_5009_H15_id
JUGZTKYVBLJNSI-UHFFFAOYSA-N	JUGZTKYVBLJNSI	Cc1c(C(=O)Nc2cnc(OC(F)F)cc2)cnn1C1CCOCC1	Cc1c(C(=O)Nc2cnc(OC(F)F)cc2)cnn1C1CCOCC1	Z2021219127	['Z2021219127', 'N-[6-(difluoromethoxy)pyridin-3-yl]-5-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxamide', 'Z2021219127', 'N-[6-(difluoromethoxy)pyridin-3-yl]-5-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxamide', None]	352.134697	1.83928	both	enamdisc	pluskal_enamine_5009_H15_id
MIDZVIUQSPFNSZ-UHFFFAOYSA-N	MIDZVIUQSPFNSZ	O=C(O)C1CCN(S(=O)(=O)c2cscc2)CC1	O=C(O)C1CCN(S(=O)(=O)c2cscc2)CC1	AKOS026649915	['AKOS026649915', '1-(thiophene-3-sulfonyl)piperidine-4-carboxylic acid', 'AKOS026649915', '1-(thiophene-3-sulfonyl)piperidine-4-carboxylic acid', None]	275.0286	1.12539	negative	enamdisc	pluskal_enamine_5009_H15_id
HNQPHIIIDAWNIL-UHFFFAOYSA-N	HNQPHIIIDAWNIL	CC(=O)Nc1ncc(S(=O)(=O)NCC2CC2)s1	CC(=O)Nc1ncc(S(=O)(=O)NCC2CC2)s1	Z2034750829	['Z2034750829', 'N-{5-[(cyclopropylmethyl)sulfamoyl]-1,3-thiazol-2-yl}acetamide', 'Z2034750829', 'N-{5-[(cyclopropylmethyl)sulfamoyl]-1,3-thiazol-2-yl}acetamide', None]	275.039833	0.3011799999999998	both	enamdisc	pluskal_enamine_5009_H16_id
DLJCKVCSKVSYPY-UHFFFAOYSA-N	DLJCKVCSKVSYPY	CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1	CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1	AKOS033432869	['AKOS033432869', 'N-(3-bromopyridin-4-yl)-3-(ethoxymethyl)pyrrolidine-1-carboxamide', 'AKOS033432869', 'N-(3-bromopyridin-4-yl)-3-(ethoxymethyl)pyrrolidine-1-carboxamide', None]	327.058239	2.35379	positive	enamdisc	pluskal_enamine_5009_H16_id
SWCQGLRHFLSNPL-UHFFFAOYSA-N	SWCQGLRHFLSNPL	c1cc2c(NC3CCN(CC4CCCC4)CC3)ncnc2cn1	c1cc2c(NC3CCN(CC4CCCC4)CC3)ncnc2cn1	Z2346924828	['Z2346924828', '1-(cyclopentylmethyl)-N-{pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine', 'Z2346924828', '1-(cyclopentylmethyl)-N-{pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine', None]	311.210996	2.2822700000000005	both	enamdisc	pluskal_enamine_5009_H16_id
QQHWQGDCLDURGE-UHFFFAOYSA-N	QQHWQGDCLDURGE	O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1	O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1	AKOS008339417	['AKOS008339417', 'Z19127885', '2-(4-chlorobenzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]acetamide', 'AKOS008339417', '2-(4-chlorobenzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]acetamide', None]	377.010027	3.227870000000001	negative	enamdisc	pluskal_enamine_5009_H16_id
CHNRGMMXAGRLMA-UHFFFAOYSA-N	CHNRGMMXAGRLMA	CC(C)(C)c1nsc(NC(=O)c2ccccc2Br)n1	CC(C)(C)c1nsc(NC(=O)c2ccccc2Br)n1	Z1081421484	['Z1081421484', '2-bromo-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)benzamide', 'Z1081421484', '2-bromo-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)benzamide', None]	339.004095	3.3603700000000014	both	enamdisc	pluskal_enamine_5009_H16_id
VHFJXERZEQYWBV-UHFFFAOYSA-N	VHFJXERZEQYWBV	CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12	CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12	Z1095617563	['Z1095617563', 'N-({1-[7a-(4-fluorophenyl)-5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}methyl)methanesulfonamide', 'Z1095617563', 'N-({1-[7a-(4-fluorophenyl)-5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}methyl)methanesulfonamide', None]	455.134877	1.5918900000000002	both	enamdisc	pluskal_enamine_5009_H16_id
SYVBJSQOSLJLQT-UHFFFAOYSA-N	SYVBJSQOSLJLQT	Cc1c2sc(N3CCC(S(C)(=O)=O)C3)nc2ccc1	Cc1c2sc(N3CCC(S(C)(=O)=O)C3)nc2ccc1	Z2000217239	['Z2000217239', '7-Methyl-2-(3-methylsulfonylpyrrolidin-1-yl)-1,3-benzothiazole', '2-(3-methanesulfonylpyrrolidin-1-yl)-7-methyl-1,3-benzothiazole', 'Z2000217239', '2-(3-methanesulfonylpyrrolidin-1-yl)-7-methyl-1,3-benzothiazole', None]	296.06532	1.36428	positive	enamdisc	pluskal_enamine_5009_H16_id
SPSVAVSGQQXEKN-UHFFFAOYSA-N	SPSVAVSGQQXEKN	Cc1c(C)c(N2CCN(C(=O)c3c4nc[nH]c(=O)c4n[nH]3)CC2)ccc1	Cc1c(C)c(N2CCN(C(=O)c3c4nc[nH]c(=O)c4n[nH]3)CC2)ccc1	Z3686654183	['Z3686654183', '3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one', 'Z3686654183', '3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one', None]	352.164774	1.1521699999999997	both	enamdisc	pluskal_enamine_5009_H16_id
JWITYOGIXOEIFU-UHFFFAOYSA-N	JWITYOGIXOEIFU	O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1	O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1	Z1651724264	['Z1651724264', '5-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyridine-2-carboxamide', 'Z1651724264', '5-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyridine-2-carboxamide', None]	327.084161	2.8272600000000008	positive	enamdisc	pluskal_enamine_5009_H17_id
OBZIOCKYMQAAFD-UHFFFAOYSA-N	OBZIOCKYMQAAFD	Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1	Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1	1216423-82-3	"['1216423-82-3'
 'N-[(1-hydroxycyclopentyl)methyl]-5-methylthiophene-2-sulfonamide'
 'N-((1-hydroxycyclopentyl)methyl)-5-methylthiophene-2-sulfonamide'
 'AKOS014446122' 'SR-01000926809' 'SR-01000926809-1' 'F6089-7959'
 'Z1258740269']"	275.064985	1.4771999999999998	both	enamdisc	pluskal_enamine_5009_H17_id
NRHCCGUHMMWHES-UHFFFAOYSA-N	NRHCCGUHMMWHES	O=C(NCc1cc2c(cc1)CCC2)c1ccc(NS(=O)(=O)c2cc3c(cc2)[nH]c(=O)[nH]3)cc1	O=C(NCc1cc2c(cc1)CCC2)c1ccc(NS(=O)(=O)c2cc3c(cc2)[nH]c(=O)[nH]3)cc1	Z424637306	['Z424637306', 'N-[(2,3-dihydro-1H-inden-5-yl)methyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamido)benzamide', 'Z424637306', 'N-[(2,3-dihydro-1H-inden-5-yl)methyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamido)benzamide', None]	462.136176	2.83971	both	enamdisc	pluskal_enamine_5009_H17_id
NHUPHFOXMFGZFW-HIDCPEKUSA-N	NHUPHFOXMFGZFW	CCc1nnc(C2CC(O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1	Z1753997414	['Z1753997414', '(3R,5R)-1-(6-chloro-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', 'Z1753997414', '(3R,5R)-1-(6-chloro-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', None]	377.114234	1.5444600000000002	both	enamdisc	pluskal_enamine_5009_H17_id
GKGAELWNIIAQMN-UHFFFAOYSA-N	GKGAELWNIIAQMN	O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1	O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1	Z2153226743	['Z2153226743', 'N-(6-chloro-2,3-difluorobenzenesulfonyl)oxane-2-carboxamide', 'Z2153226743', 'N-(6-chloro-2,3-difluorobenzenesulfonyl)oxane-2-carboxamide', None]	339.014363	1.8841900000000005	negative	enamdisc	pluskal_enamine_5009_H17_id
RJTACLZPXBAVTN-UHFFFAOYSA-N	RJTACLZPXBAVTN	CC(C(=O)N1CCNC(c2cc(F)ccc2)C1)n1cnc2ccccc21	CC(C(=O)N1CCNC(c2cc(F)ccc2)C1)n1cnc2ccccc21	AKOS033727426	['AKOS033727426', 'Z2003949245', '2-(Benzimidazol-1-yl)-1-[3-(3-fluorophenyl)piperazin-1-yl]propan-1-one', '2-(1H-1,3-benzodiazol-1-yl)-1-[3-(3-fluorophenyl)piperazin-1-yl]propan-1-one', 'AKOS033727426', '2-(1H-1,3-benzodiazol-1-yl)-1-[3-(3-fluorophenyl)piperazin-1-yl]propan-1-one', None]	352.16994	2.4263700000000004	positive	enamdisc	pluskal_enamine_5009_H17_id
MDZWVPNEHKCSSW-UHFFFAOYSA-N	MDZWVPNEHKCSSW	CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1	CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1	4-({[2-(hydroxymethyl)cyclohexyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide	['4-({[2-(hydroxymethyl)cyclohexyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide']	311.220892	1.1414999999999995	both	enamdisc	pluskal_enamine_5009_H17_id
ISSAZGAGZSCXMS-UHFFFAOYSA-N	ISSAZGAGZSCXMS	CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1	CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1	Z410168926	['Z410168926', '3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[1-(thiophen-2-yl)ethyl]urea', 'Z410168926', '3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[1-(thiophen-2-yl)ethyl]urea', None]	296.076553	2.8968700000000016	both	enamdisc	pluskal_enamine_5009_H17_id
OHSXITXXFHKUIW-UHFFFAOYSA-N	OHSXITXXFHKUIW	Cn1ncc2c1nnn(Cc1nc(-c3ccccc3F)no1)c2=O	Cn1ncc2c1nnn(Cc1nc(-c3ccccc3F)no1)c2=O	AKOS033582180	['AKOS033582180', 'Z1763104332', '3-[[3-(2-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpyrazolo[3,4-d]triazin-4-one', '3-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-7-methyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one', 'AKOS033582180', '3-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-7-methyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one', None]	327.088001	0.7991399999999995	missing	enamdisc	pluskal_enamine_5009_H18_id
MKDPWDJSIKFHHE-UHFFFAOYSA-N	MKDPWDJSIKFHHE	COc1ccc(C(=O)Nc2cc(-n3nnnc3C)c(F)cc2)c2ccccc12	COc1ccc(C(=O)Nc2cc(-n3nnnc3C)c(F)cc2)c2ccccc12	Z1083444420	['Z1083444420', 'N-[4-fluoro-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-methoxynaphthalene-1-carboxamide', 'Z1083444420', 'N-[4-fluoro-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-methoxynaphthalene-1-carboxamide', None]	377.128803	1.9530499999999995	both	enamdisc	pluskal_enamine_5009_H18_id
SLHZHKLRZDSYFI-UHFFFAOYSA-N	SLHZHKLRZDSYFI	CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1	CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1	Z976947386	['Z976947386', '3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-4-yl)urea', 'Z976947386', '3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(oxan-4-yl)urea', None]	311.220892	1.5017000000000005	both	enamdisc	pluskal_enamine_5009_H18_id
SEFPVRLPGREISC-UHFFFAOYSA-N	SEFPVRLPGREISC	Cc1cc2c(cc1)C(=O)N(CCCC(=O)N1CCC(C(=O)NCc3ccc(F)cc3)CC1)C2=O	Cc1cc2c(cc1)C(=O)N(CCCC(=O)N1CCC(C(=O)NCc3ccc(F)cc3)CC1)C2=O	Z728655276	['Z728655276', 'N-[(4-fluorophenyl)methyl]-1-[4-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl]piperidine-4-carboxamide', 'Z728655276', 'N-[(4-fluorophenyl)methyl]-1-[4-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl]piperidine-4-carboxamide', None]	465.206385	2.846480000000001	both	enamdisc	pluskal_enamine_5009_H18_id
NFPFPURIVYORDA-UHFFFAOYSA-N	NFPFPURIVYORDA	COc1ccc(CNC(=O)c2cc3c(cc2)n(C)nn3)cc1	COc1ccc(CNC(=O)c2cc3c(cc2)n(C)nn3)cc1	N-[(4-METHOXYPHENYL)METHYL]-1-METHYL-1H-1,2,3-BENZOTRIAZOLE-5-CARBOXAMIDE	"['N-[(4-METHOXYPHENYL)METHYL]-1-METHYL-1H-1,2,3-BENZOTRIAZOLE-5-CARBOXAMIDE'
 'AKOS021657427' 'Z1123906409']"	296.127326	0.9066499999999996	positive	enamdisc	pluskal_enamine_5009_H18_id
ILYITXYMHYBGRN-UHFFFAOYSA-N	ILYITXYMHYBGRN	COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1	COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1	Z614353220	['Z614353220', '2-(4-chlorophenyl)-N-(4-methoxybenzenesulfonyl)acetamide', 'Z614353220', '2-(4-chlorophenyl)-N-(4-methoxybenzenesulfonyl)acetamide', None]	339.033207	1.77107	negative	enamdisc	pluskal_enamine_5009_H18_id
NCSRUHONKYKPIJ-UHFFFAOYSA-N	NCSRUHONKYKPIJ	O=C(O)CC1CN(C(=O)C2Cc3ccccc32)CCO1	O=C(O)CC1CN(C(=O)C2Cc3ccccc32)CCO1	AKOS015778187	['AKOS015778187', 'Z1274798396', '2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-2-yl]acetic acid', '2-(4-{bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl}morpholin-2-yl)acetic acid', 'AKOS015778187', '2-(4-{bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl}morpholin-2-yl)acetic acid', None]	275.115758	0.9189799999999996	both	enamdisc	pluskal_enamine_5009_H18_id
WSYNKGATAOADRE-UHFFFAOYSA-N	WSYNKGATAOADRE	O=C(c1cnc(OCc2ccccc2)cn1)N1CCN(CC2CC2)CC1	O=C(c1cnc(OCc2ccccc2)cn1)N1CCN(CC2CC2)CC1	AKOS033635708	['AKOS033635708', 'Z1866069609', '2-(benzyloxy)-5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]pyrazine', 'AKOS033635708', '2-(benzyloxy)-5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]pyrazine', None]	352.189926	1.6515700000000002	positive	enamdisc	pluskal_enamine_5009_H18_id
OQRVOXNGHCRRRV-UHFFFAOYSA-N	OQRVOXNGHCRRRV	CCOc1c(C(=O)O)cc(S(=O)(=O)Nc2conc2)cc1	CCOc1c(C(=O)O)cc(S(=O)(=O)Nc2conc2)cc1	AKOS012200842	['AKOS012200842', 'Z1037532774', '2-ethoxy-5-[(1,2-oxazol-4-yl)sulfamoyl]benzoic acid', 'AKOS012200842', '2-ethoxy-5-[(1,2-oxazol-4-yl)sulfamoyl]benzoic acid', None]	312.041607	0.5665599999999997	negative	enamdisc	pluskal_enamine_5009_H19_id
RRUOETZGQGJPBL-UHFFFAOYSA-N	RRUOETZGQGJPBL	Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1	Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1	Z2004644610	['Z2004644610', '(3-Methylsulfonylpyrrolidin-1-yl)-(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methanone', '4-(3-methanesulfonylpyrrolidine-1-carbonyl)-1-methyl-3-(thiophen-2-yl)-1H-pyrazole', 'Z2004644610', '4-(3-methanesulfonylpyrrolidine-1-carbonyl)-1-methyl-3-(thiophen-2-yl)-1H-pyrazole', None]	339.071133	0.97297	both	enamdisc	pluskal_enamine_5009_H19_id
BMBCLKCCUPKODL-JCNKGUCWSA-N	BMBCLKCCUPKODL	Cc1cc(CNC2CC(Cn3ccnc3-c3ccccc3)CC2O)no1	Cc1cc(CN[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)no1	rac-(1R,2R)-2-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-4-[(2-phenyl-1H-imidazol-1-yl)methyl]cyclopentan-1-ol	['rac-(1R,2R)-2-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-4-[(2-phenyl-1H-imidazol-1-yl)methyl]cyclopentan-1-ol']	352.189926	2.2863800000000007	positive	enamdisc	pluskal_enamine_5009_H19_id
DCMDFBUNXNPTHT-UHFFFAOYSA-N	DCMDFBUNXNPTHT	CN(Cc1noc(C(C)(C)C)n1)S(=O)(=O)c1ccc(F)cc1	CN(Cc1noc(C(C)(C)C)n1)S(=O)(=O)c1ccc(F)cc1	Z1162783094	['Z1162783094', 'N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-N-methylbenzene-1-sulfonamide', 'Z1162783094', 'N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-N-methylbenzene-1-sulfonamide', None]	327.105291	2.10947	positive	enamdisc	pluskal_enamine_5009_H19_id
SLVRKTHJFCPWDK-UHFFFAOYSA-N	SLVRKTHJFCPWDK	COC(=O)C1CN(C(=O)NCc2cc(N3CCN(C)CC3)ncc2)CCO1	COC(=O)C1CN(C(=O)NCc2cc(N3CCN(C)CC3)ncc2)CCO1	AKOS033053432	['AKOS033053432', 'Z1117179705', 'methyl 4-({[2-(4-methylpiperazin-1-yl)pyridin-4-yl]methyl}carbamoyl)morpholine-2-carboxylate', 'AKOS033053432', 'methyl 4-({[2-(4-methylpiperazin-1-yl)pyridin-4-yl]methyl}carbamoyl)morpholine-2-carboxylate', None]	377.206304	-0.5185199999999972	positive	enamdisc	pluskal_enamine_5009_H19_id
UGKXONWKXHFSHW-UHFFFAOYSA-N	UGKXONWKXHFSHW	CC(C)C1CC(NC(=O)c2c(C(F)(F)F)cn[nH]2)C1	CC(C)C1CC(NC(=O)c2c(C(F)(F)F)cn[nH]2)C1	Z2775957396	['Z2775957396', 'N-[3-(propan-2-yl)cyclobutyl]-4-(trifluoromethyl)-1H-pyrazole-5-carboxamide', 'Z2775957396', 'N-[3-(propan-2-yl)cyclobutyl]-4-(trifluoromethyl)-1H-pyrazole-5-carboxamide', None]	275.124547	2.48348	both	enamdisc	pluskal_enamine_5009_H19_id
DPKOUWDOQVOFLR-UHFFFAOYSA-N	DPKOUWDOQVOFLR	O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1	O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1	Z856328388	['Z856328388', '2-{2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl}-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide', 'Z856328388', '2-{2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl}-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide', None]	466.220261	3.589360000000002	positive	enamdisc	pluskal_enamine_5009_H19_id
NDKAWDFVLAXWLF-UHFFFAOYSA-N	NDKAWDFVLAXWLF	CNCc1cc(NC(=O)C2COc3ccccc3C2)ccc1	CNCc1cc(NC(=O)C2COc3ccccc3C2)ccc1	N-{3-[(methylamino)methyl]phenyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide	['N-{3-[(methylamino)methyl]phenyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide']	296.152478	1.6433599999999997	both	enamdisc	pluskal_enamine_5009_H19_id
XRGKDICWWKCVJM-UHFFFAOYSA-N	XRGKDICWWKCVJM	FC(F)(F)Cc1noc(-c2cccc(CNC3CCOC3)c2)n1	FC(F)(F)Cc1noc(-c2cccc(CNC3CCOC3)c2)n1	AKOS033782900	['AKOS033782900', 'Z2170648044', 'N-[[3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]oxolan-3-amine', 'N-({3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)oxolan-3-amine', 'AKOS033782900', 'N-({3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)oxolan-3-amine', None]	327.119461	2.230459999999999	positive	enamdisc	pluskal_enamine_5009_H20_id
KUJLRZVIYCOSFU-UHFFFAOYSA-N	KUJLRZVIYCOSFU	COc1c(C)cc(S(=O)(=O)NCc2cc(C(=O)O)c(C)o2)cc1	COc1c(C)cc(S(=O)(=O)NCc2cc(C(=O)O)c(C)o2)cc1	Z730785244	['Z730785244', '5-[(4-methoxy-3-methylbenzenesulfonamido)methyl]-2-methylfuran-3-carboxylic acid', 'Z730785244', '5-[(4-methoxy-3-methylbenzenesulfonamido)methyl]-2-methylfuran-3-carboxylic acid', None]	339.077658	1.29248	negative	enamdisc	pluskal_enamine_5009_H20_id
NKTGQYOFVWWPGC-UHFFFAOYSA-N	NKTGQYOFVWWPGC	Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1	Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1	Z1158226075	['Z1158226075', '3-(2-chlorophenyl)-1-methyl-N-(pyridin-4-yl)-1H-pyrazole-4-carboxamide', 'Z1158226075', '3-(2-chlorophenyl)-1-methyl-N-(pyridin-4-yl)-1H-pyrazole-4-carboxamide', None]	312.077789	2.5724600000000004	both	enamdisc	pluskal_enamine_5009_H20_id
HOILZMZZDWRPFK-UHFFFAOYSA-N	HOILZMZZDWRPFK	CCc1cc(NC(=O)CCc2nc(C)no2)c(O)cc1	CCc1cc(NC(=O)CCc2nc(C)no2)c(O)cc1	Z1317183479	['Z1317183479', 'N-(5-ethyl-2-hydroxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide', 'Z1317183479', 'N-(5-ethyl-2-hydroxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide', None]	275.126991	1.2101699999999995	both	enamdisc	pluskal_enamine_5009_H20_id
FIFQAWPMTYEJQG-UHFFFAOYSA-N	FIFQAWPMTYEJQG	O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCC(c2n[nH]c(=O)o2)CC1	O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCC(c2n[nH]c(=O)o2)CC1	Z2027231798	['Z2027231798', '5-{1-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]piperidin-4-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one', 'Z2027231798', '5-{1-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]piperidin-4-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one', None]	377.206304	1.84188	both	enamdisc	pluskal_enamine_5009_H20_id
NATNPEZOWJAGLS-UHFFFAOYSA-N	NATNPEZOWJAGLS	CC(C)c1nc(CN2CCCC(CCC(=O)O)C2)cs1	CC(C)c1nc(CN2CCCC(CCC(=O)O)C2)cs1	AKOS010975082	['AKOS010975082', 'Z852072020', '3-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]propanoic acid', '3-(1-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-3-yl)propanoic acid', 'AKOS010975082', '3-(1-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-3-yl)propanoic acid', None]	296.155849	3.233880000000002	positive	enamdisc	pluskal_enamine_5009_H20_id
RKSWDZVFYUUFBD-UHFFFAOYSA-N	RKSWDZVFYUUFBD	Nc1nccc(C2CCCN(C(=O)c3cc(NS(=O)(=O)c4cc(F)c(F)cc4)ccc3)C2)n1	Nc1nccc(C2CCCN(C(=O)c3cc(NS(=O)(=O)c4cc(F)c(F)cc4)ccc3)C2)n1	Z4401400510	['Z4401400510', 'N-{3-[3-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]phenyl}-3,4-difluorobenzene-1-sulfonamide', 'Z4401400510', 'N-{3-[3-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]phenyl}-3,4-difluorobenzene-1-sulfonamide', None]	473.133317	2.1789500000000004	both	enamdisc	pluskal_enamine_5009_H20_id
IWQYBFXCWDULAG-UHFFFAOYSA-N	IWQYBFXCWDULAG	CC(N)CC(=O)Nc1cn(Cc2cc(Cl)c(Cl)cc2)c(=O)cc1	CC(N)CC(=O)Nc1cn(Cc2cc(Cl)c(Cl)cc2)c(=O)cc1	Z2436084476	['Z2436084476', '3-amino-N-{1-[(3,4-dichlorophenyl)methyl]-6-oxo-1,6-dihydropyridin-3-yl}butanamide', 'Z2436084476', '3-amino-N-{1-[(3,4-dichlorophenyl)methyl]-6-oxo-1,6-dihydropyridin-3-yl}butanamide', None]	353.069782	3.343770000000001	both	enamdisc	pluskal_enamine_5009_H20_id
PVESFNBHEFQQNC-UHFFFAOYSA-N	PVESFNBHEFQQNC	CC1(C)CCCC1c1nc(Cc2cc3c(cc2)cn[nH]3)no1	CC1(C)CCCC1c1nc(Cc2cc3c(cc2)cn[nH]3)no1	Z2159803529	['Z2159803529', '6-{[5-(2,2-dimethylcyclopentyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indazole', 'Z2159803529', '6-{[5-(2,2-dimethylcyclopentyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indazole', None]	296.163711	3.237850000000001	positive	enamdisc	pluskal_enamine_5009_H21_id
OMGLGRDLAFIXKS-UHFFFAOYSA-N	OMGLGRDLAFIXKS	CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1	CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1	AKOS025414440	['AKOS025414440', 'Z1098395156', '1-{2-[4-(ethanesulfonyl)phenyl]acetamido}cyclohexane-1-carboxylic acid', 'AKOS025414440', '1-{2-[4-(ethanesulfonyl)phenyl]acetamido}cyclohexane-1-carboxylic acid', None]	353.129694	1.7636799999999992	both	enamdisc	pluskal_enamine_5009_H21_id
MRVWOYYSVSFMEC-UHFFFAOYSA-N	MRVWOYYSVSFMEC	Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1	Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1	Z1504917780	['Z1504917780', '1-cyclopentyl-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxamide', 'Z1504917780', '1-cyclopentyl-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxamide', None]	327.130695	2.5127700000000006	positive	enamdisc	pluskal_enamine_5009_H21_id
ZEMHFNLUGFXUOQ-UHFFFAOYSA-N	ZEMHFNLUGFXUOQ	O=C(CN1CCC(OCc2ccccc2)C1)Nc1cccc(-c2n[nH]nn2)c1	O=C(CN1CCC(OCc2ccccc2)C1)Nc1cccc(-c2n[nH]nn2)c1	2-[3-(benzyloxy)pyrrolidin-1-yl]-N-[3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide	['2-[3-(benzyloxy)pyrrolidin-1-yl]-N-[3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide']	378.180424	1.2809599999999997	both	enamdisc	pluskal_enamine_5009_H21_id
FUOQRPKVOMLPDY-UHFFFAOYSA-N	FUOQRPKVOMLPDY	CCCN(C(=O)c1cnccc1)C1CC(=O)N(C)C1=O	CCCN(C(=O)c1cnccc1)C1CC(=O)N(C)C1=O	Z2015061383	['Z2015061383', 'N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propylpyridine-3-carboxamide', 'Z2015061383', 'N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propylpyridine-3-carboxamide', None]	275.126991	0.6363899999999998	positive	enamdisc	pluskal_enamine_5009_H21_id
YCOUCPBWIHFXAL-UHFFFAOYSA-N	YCOUCPBWIHFXAL	Cc1cc(-c2cc(C(=O)NCc3cc(C4(C)NC(=O)NC4=O)ccc3)c3c(C)noc3n2)c(C)o1	Cc1cc(-c2cc(C(=O)NCc3cc(C4(C)NC(=O)NC4=O)ccc3)c3c(C)noc3n2)c(C)o1	Z1000940198	['Z1000940198', '6-(2,5-dimethylfuran-3-yl)-3-methyl-N-{[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide', 'Z1000940198', '6-(2,5-dimethylfuran-3-yl)-3-methyl-N-{[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide', None]	473.169919	2.25596	both	enamdisc	pluskal_enamine_5009_H21_id
RZFZHEWYIGKVMJ-UHFFFAOYSA-N	RZFZHEWYIGKVMJ	O=C(Nc1ccc(SC(F)F)cc1)c1nn2CCCC(O)c2c1	O=C(Nc1ccc(SC(F)F)cc1)c1nn2CCCC(O)c2c1	AKOS034084060	['AKOS034084060', 'Z2936907208', 'N-[4-(difluoromethylsulfanyl)phenyl]-4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide', 'N-{4-[(difluoromethyl)sulfanyl]phenyl}-4-hydroxy-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-2-carboxamide', 'AKOS034084060', 'N-{4-[(difluoromethyl)sulfanyl]phenyl}-4-hydroxy-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-2-carboxamide', None]	339.085304	2.67926	both	enamdisc	pluskal_enamine_5009_H21_id
YGPYIJFVCKKDIA-UHFFFAOYSA-N	YGPYIJFVCKKDIA	CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O	CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O	AKOS034595191	['AKOS034595191', 'N-{[1-(butane-1-sulfonyl)piperidin-2-yl]methyl}methanesulfonamide', 'AKOS034595191', 'N-{[1-(butane-1-sulfonyl)piperidin-2-yl]methyl}methanesulfonamide', None]	312.117749	0.5200000000000007	both	enamdisc	pluskal_enamine_5009_H21_id
KVEZANUGKIRYQD-OLZOCXBDSA-N	KVEZANUGKIRYQD	COC(=O)C1CC(O)CN1C(=O)C1CCN(C2CC2)CC1	COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1CCN(C2CC2)CC1	AKOS034803032	['AKOS034803032', 'methyl (2S,4R)-1-(1-cyclopropylpiperidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylate', 'AKOS034803032', 'methyl (2S,4R)-1-(1-cyclopropylpiperidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylate', None]	296.173607	-0.0043999999999997	positive	enamdisc	pluskal_enamine_5009_H22_id
DSXKGBSTLIOTNW-UHFFFAOYSA-N	DSXKGBSTLIOTNW	COc1nn2c(CCC(=O)N3CCCC3)nnc2cc1	COc1nn2c(CCC(=O)N3CCCC3)nnc2cc1	Z3184007550	['Z3184007550', '3-{6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one', 'Z3184007550', '3-{6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one', None]	275.138225	-0.0434299999999998	positive	enamdisc	pluskal_enamine_5009_H22_id
VLODGVTXDNUVSN-UHFFFAOYSA-N	VLODGVTXDNUVSN	O=C(NCC1CNC1)c1c(S(=O)(=O)N2CCc3ccccc3C2)ccs1	O=C(NCC1CNC1)c1c(S(=O)(=O)N2CCc3ccccc3C2)ccs1	N-[(azetidin-3-yl)methyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)thiophene-2-carboxamide; trifluoroacetic acid	['N-[(azetidin-3-yl)methyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)thiophene-2-carboxamide; trifluoroacetic acid']	391.102434	1.1721600000000003	positive	enamdisc	pluskal_enamine_5009_H22_id
GVFIGCOHFOBOEE-UHFFFAOYSA-N	GVFIGCOHFOBOEE	CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1	CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1	AKOS033745134	['AKOS033745134', 'Z2033612965', '4-(8-fluoroquinazolin-4-yl)-N-(propan-2-yl)piperazine-1-sulfonamide', 'AKOS033745134', '4-(8-fluoroquinazolin-4-yl)-N-(propan-2-yl)piperazine-1-sulfonamide', None]	353.132174	0.3246700000000007	both	enamdisc	pluskal_enamine_5009_H22_id
JJQJVMONONIRMV-UHFFFAOYSA-N	JJQJVMONONIRMV	O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2CC2)C(=O)C1	O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2CC2)C(=O)C1	Z1334656264	['Z1334656264', '1-cyclopropyl-4-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperazin-2-one', 'Z1334656264', '1-cyclopropyl-4-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperazin-2-one', None]	327.158292	0.4920900000000003	both	enamdisc	pluskal_enamine_5009_H22_id
RUTHSABIDLOBCL-QMMMGPOBSA-N	RUTHSABIDLOBCL	CC1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O	C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O	Z2164889919	['Z2164889919', '6-[(3S)-4-methanesulfonyl-3-methylpiperazine-1-carbonyl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', 'Z2164889919', '6-[(3S)-4-methanesulfonyl-3-methylpiperazine-1-carbonyl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', None]	339.100125	-0.2261399999999989	both	enamdisc	pluskal_enamine_5009_H22_id
QGNBWBZIPPAXFJ-UHFFFAOYSA-N	QGNBWBZIPPAXFJ	CC(N)c1cn(Cc2csc(C(C)(C)C)n2)nn1	CC(N)c1cn(Cc2csc(C(C)(C)C)n2)nn1	1-{1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-amine; trifluoroacetic acid	['1-{1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-amine; trifluoroacetic acid']	265.136117	1.93597	positive	enamdisc	pluskal_enamine_5009_H22_id
MFLGOIAOANSBAY-UHFFFAOYSA-N	MFLGOIAOANSBAY	COCC(C)NC(=O)N1CCOC(c2ccc(Cl)cc2)C1	COCC(C)NC(=O)N1CCOC(c2ccc(Cl)cc2)C1	Z746987506	"['Z746987506'
 '2-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)morpholine-4-carboxamide']"	312.12407	2.4030900000000006	positive	enamdisc	pluskal_enamine_5009_H22_id
VUGDZCLMYBQYKG-UHFFFAOYSA-N	VUGDZCLMYBQYKG	Cc1nnc(N2CCN(C(=O)c3cccc4ccccc34)CC2)n1C	Cc1nnc(N2CCN(C(=O)c3cccc4ccccc34)CC2)n1C	AKOS033729903	['AKOS033729903', 'Z2008230144', '[4-(4,5-Dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]-naphthalen-1-ylmethanone', '1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-4-(naphthalene-1-carbonyl)piperazine', 'AKOS033729903', '1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-4-(naphthalene-1-carbonyl)piperazine', None]	335.17461	1.3206699999999998	positive	enamdisc	pluskal_enamine_5009_I3_id
WYEQVNKICBCRPY-UHFFFAOYSA-N	WYEQVNKICBCRPY	Cc1nccc(N2CCNCC2)n1	Cc1nccc(N2CCNCC2)n1	131816-67-6	"['131816-67-6' '2-METHYL-4-(PIPERAZIN-1-YL)PYRIMIDINE'
 '2-METHYL-4-PIPERAZIN-1-YLPYRIMIDINE'
 '2-Methyl-4-(1-piperazinyl)pyrimidine'
 'Pyrimidine, 2-methyl-4-(1-piperazinyl)- (9CI)'
 '2-Methyl-4-piperazino-pyrimidine' 'SCHEMBL6976678' 'DTXSID40564555'
 'WYEQVNKICBCRPY-UHFFFAOYSA-N' 'AKOS012077877' 'AB59358' 'AT18345'
 'CS-0046007' 'EN300-135528' 'PYRIMIDINE, 2-METHYL-4-(1-PIPERAZINYL)-'
 'F8889-0597' '203522-18-3'
 '1-(2-methylpyrimidin-4-yl)piperazine dihydrochloride'
 '2-methyl-4-piperazin-1-ylpyrimidine;dihydrochloride'
 '2-methyl-4-(piperazin-1-yl)pyrimidine dihydrochloride' 'SCHEMBL7651672'
 'QKXYRBLSKUXMTN-UHFFFAOYSA-N' 'AKOS040693806' 'G59130' 'EN300-27698848'
 'Z4446897061']"	178.121846	-0.2407000000000001	positive	enamdisc	pluskal_enamine_5009_I3_id
NWMQQOYLAKLEDZ-UHFFFAOYSA-N	NWMQQOYLAKLEDZ	Cc1nn(C)c(NC(=O)CN2CCCC(CN3CCCCCC3)C2)c1	Cc1nn(C)c(NC(=O)CN2CCCC(CN3CCCCCC3)C2)c1	2-{3-[(azepan-1-yl)methyl]piperidin-1-yl}-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide	['2-{3-[(azepan-1-yl)methyl]piperidin-1-yl}-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide']	347.268511	1.8197	positive	enamdisc	pluskal_enamine_5009_I3_id
LOVZTUMAJLECBB-UHFFFAOYSA-N	LOVZTUMAJLECBB	CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1	CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1	AKOS026961055	['AKOS026961055', 'Z928898248', '1-(1-tert-butyl-1H-pyrazole-4-amido)cycloheptane-1-carboxylic acid', 'AKOS026961055', '1-(1-tert-butyl-1H-pyrazole-4-amido)cycloheptane-1-carboxylic acid', None]	307.189592	2.4907900000000005	both	enamdisc	pluskal_enamine_5009_I3_id
DDJWCTZICSNACJ-UHFFFAOYSA-N	DDJWCTZICSNACJ	CN(C)C(=O)CN1CCC(NC(=O)c2cnncc2)CC1	CN(C)C(=O)CN1CCC(NC(=O)c2cnncc2)CC1	Z1461818109	['Z1461818109', 'N-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}pyridazine-4-carboxamide', 'Z1461818109', 'N-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}pyridazine-4-carboxamide', None]	291.169525	-0.2957099999999981	both	enamdisc	pluskal_enamine_5009_I3_id
BAMALJMZCNAXRV-UHFFFAOYSA-N	BAMALJMZCNAXRV	CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O	CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O	Z1585085523	['Z1585085523', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-2-[4-(4-fluorophenyl)-5-methyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl]acetamide', 'Z1585085523', 'N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-2-[4-(4-fluorophenyl)-5-methyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl]acetamide', None]	374.121275	2.988760000000001	both	enamdisc	pluskal_enamine_5009_I3_id
LTWFLDIFWRDPMX-UHFFFAOYSA-N	LTWFLDIFWRDPMX	COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1	COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1	Z983208062	['Z983208062', '4-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole', 'Z983208062', '4-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole', None]	272.127326	0.8711699999999996	both	enamdisc	pluskal_enamine_5009_I3_id
GIZYMUSRCWWWKP-UHFFFAOYSA-N	GIZYMUSRCWWWKP	Cc1cc(OCC(O)CN2CCn3cncc3C2)c(Cl)cc1	Cc1cc(OCC(O)CN2CCn3cncc3C2)c(Cl)cc1	Z2234750826	['Z2234750826', '1-(2-chloro-5-methylphenoxy)-3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-2-ol', 'Z2234750826', '1-(2-chloro-5-methylphenoxy)-3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-2-ol', None]	321.124405	1.5285899999999997	positive	enamdisc	pluskal_enamine_5009_I3_id
IIWGSFCZCIGIRF-UHFFFAOYSA-N	IIWGSFCZCIGIRF	CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1	CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1	Z2078422315	['Z2078422315', '2-(2-ethoxybenzoyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide', 'Z2078422315', '2-(2-ethoxybenzoyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide', None]	374.130028	1.4573499999999997	both	enamdisc	pluskal_enamine_5009_I4_id
GIAVVUJQJWBREB-UHFFFAOYSA-N	GIAVVUJQJWBREB	CCN1CCN(C2CCN(C(=O)Cc3ccco3)C2)CC1	CCN1CCN(C2CCN(C(=O)Cc3ccco3)C2)CC1	Z1439091766	['Z1439091766', '1-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-(furan-2-yl)ethan-1-one', 'Z1439091766', '1-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-(furan-2-yl)ethan-1-one', None]	291.194677	1.0057899999999995	positive	enamdisc	pluskal_enamine_5009_I4_id
MMONKOVSEVICMV-UHFFFAOYSA-N	MMONKOVSEVICMV	O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCOC(C(F)F)C1	O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCOC(C(F)F)C1	Z2014773129	['Z2014773129', '2-(difluoromethyl)-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]morpholine', 'Z2014773129', '2-(difluoromethyl)-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]morpholine', None]	308.108482	1.1430699999999998	both	enamdisc	pluskal_enamine_5009_I4_id
XGNVZXUYBQEFEH-UHFFFAOYSA-N	XGNVZXUYBQEFEH	O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1	O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1	Z1840418638	"['Z1840418638', ""1'-(7H-purin-6-yl)-[1,3'-bipyrrolidin]-2-one"", 'Z1840418638', ""1'-(7H-purin-6-yl)-[1,3'-bipyrrolidin]-2-one"", None]"	272.138559	-0.2550299999999998	both	enamdisc	pluskal_enamine_5009_I4_id
SFFAGRMLCFXPFB-UHFFFAOYSA-N	SFFAGRMLCFXPFB	COc1c(C(=O)N2CCC(C(=O)O)C2)cccn1	COc1c(C(=O)N2CCC(C(=O)O)C2)cccn1	AKOS012305982	"['AKOS012305982' 'Z1078654994'
 '1-(2-methoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid']"	250.095357	0.1197799999999995	both	enamdisc	pluskal_enamine_5009_I4_id
YWOSOEKCHJLCIA-UHFFFAOYSA-N	YWOSOEKCHJLCIA	OCCn1cc(Nc2nn3c(-c4ccccc4)nnc3cc2)cn1	OCCn1cc(Nc2nn3c(-c4ccccc4)nnc3cc2)cn1	Z1102998800	['Z1102998800', '2-[4-({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)-1H-pyrazol-1-yl]ethan-1-ol', 'Z1102998800', '2-[4-({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)-1H-pyrazol-1-yl]ethan-1-ol', None]	321.133808	0.3682499999999995	both	enamdisc	pluskal_enamine_5009_I4_id
BLHYMFMAAZZCAY-UHFFFAOYSA-N	BLHYMFMAAZZCAY	O=C(NC1CCC(O)CC1)NC1CCN(C(=O)c2ccco2)CC1	O=C(NC1CCC(O)CC1)NC1CCN(C(=O)c2ccco2)CC1	Z1505739205	['Z1505739205', '1-[1-(Furan-2-carbonyl)piperidin-4-yl]-3-(4-hydroxycyclohexyl)urea', '1-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(1r,4r)-4-hydroxycyclohexyl]urea', 'Z1505739205', '1-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(1r,4r)-4-hydroxycyclohexyl]urea', None]	335.184506	1.43219	both	enamdisc	pluskal_enamine_5009_I4_id
DEXQCYNFVUCIBA-UHFFFAOYSA-N	DEXQCYNFVUCIBA	Cc1ncc(C(=O)NS(=O)(=O)c2cn(-c3ccccc3)nc2)s1	Cc1ncc(C(=O)NS(=O)(=O)c2cn(-c3ccccc3)nc2)s1	Z1124218235	['Z1124218235', '2-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazole-5-carboxamide', 'Z1124218235', '2-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazole-5-carboxamide', None]	348.035082	1.34848	both	enamdisc	pluskal_enamine_5009_I4_id
FDMZEIZGNKTOII-UHFFFAOYSA-N	FDMZEIZGNKTOII	O=C1CCC(N2Cc3c(cc(Br)cc3)C2=O)C(=O)N1	O=C1CCC(N2Cc3c(cc(Br)cc3)C2=O)C(=O)N1	3-(6-bromo-1-oxoisoindolin-2-yl)piperidine-2,6-dione	"['3-(6-bromo-1-oxoisoindolin-2-yl)piperidine-2,6-dione' '2304513-76-4'
 'SCHEMBL21855270' 'MFCD32667217'
 '3-(6-BROMO-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PIPERIDINE-2,6-DIONE'
 '3-(5-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione'
 ""Lenalidomide-6'-?bromide"" 'LCZC2135' 'BP-27979' 'BS-48112' 'SY275484'
 'CS-0368405' 'E74165' 'EN300-1272469'
 '3-(6-Bromo-1-oxo-2-isoindolinyl)piperidine-2,6-dione' 'Z3016698179'
 '(3R)-3-(6-bromo-1-oxo-isoindolin-2-yl)piperidine-2,6-dione'
 '2438236-77-0']"	321.995304	1.10068	missing	enamdisc	pluskal_enamine_5009_I5_id
QPALALAJAMAWGJ-UHFFFAOYSA-N	QPALALAJAMAWGJ	CC(O)C1CCN(C(=O)NC2CCCN(c3ccccc3F)C2)C1	CC(O)C1CCN(C(=O)NC2CCCN(c3ccccc3F)C2)C1	AKOS033511714	['AKOS033511714', 'Z1658334847', 'N-[1-(2-fluorophenyl)piperidin-3-yl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide', 'AKOS033511714', 'N-[1-(2-fluorophenyl)piperidin-3-yl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide', None]	335.200905	1.8261899999999995	positive	enamdisc	pluskal_enamine_5009_I5_id
CZPSGFUCYNAKHB-UHFFFAOYSA-N	CZPSGFUCYNAKHB	O=C(NCC1(O)CCC1)c1cc(=O)c2ccccc2o1	O=C(NCC1(O)CCC1)c1cc(=O)c2ccccc2o1	Z1250708970	['Z1250708970', 'N-[(1-hydroxycyclobutyl)methyl]-4-oxo-4H-chromene-2-carboxamide', 'Z1250708970', 'N-[(1-hydroxycyclobutyl)methyl]-4-oxo-4H-chromene-2-carboxamide', None]	273.100108	1.8545599999999995	both	enamdisc	pluskal_enamine_5009_I5_id
BSJPMHJORMRSQN-UHFFFAOYSA-N	BSJPMHJORMRSQN	CCc1cc(C(=O)Nc2c(O)cc(Cl)cc2)cc(=O)[nH]1	CCc1cc(C(=O)Nc2c(O)cc(Cl)cc2)cc(=O)[nH]1	Z1616726502	['Z1616726502', 'N-(4-chloro-2-hydroxyphenyl)-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide', 'Z1616726502', 'N-(4-chloro-2-hydroxyphenyl)-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide', None]	292.06147	2.4960500000000003	both	enamdisc	pluskal_enamine_5009_I5_id
KRUQRTCJJPZMJT-UHFFFAOYSA-N	KRUQRTCJJPZMJT	COc1c2cnn(C)c2ncc1C(=O)NCCSC(C)C	COc1c2cnn(C)c2ncc1C(=O)NCCSC(C)C	Z2098849690	['Z2098849690', '4-methoxy-1-methyl-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'Z2098849690', '4-methoxy-1-methyl-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	308.130697	0.90276	positive	enamdisc	pluskal_enamine_5009_I5_id
DUAGEAHHISHUQP-UHFFFAOYSA-N	DUAGEAHHISHUQP	CC1CCCCN1S(=O)(=O)N(C)CC(=O)O	CC1CCCCN1S(=O)(=O)N(C)CC(=O)O	AKOS009212568	['AKOS009212568', 'Z352294994', '2-{methyl[(2-methylpiperidin-1-yl)sulfonyl]amino}acetic acid', 'AKOS009212568', '2-{methyl[(2-methylpiperidin-1-yl)sulfonyl]amino}acetic acid', None]	250.098728	0.122	both	enamdisc	pluskal_enamine_5009_I5_id
BSOZCUZSZCZDIC-UHFFFAOYSA-N	BSOZCUZSZCZDIC	CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O	CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O	AKOS034607068	['AKOS034607068', 'Z818294034', 'N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide', 'N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)propanamide', 'AKOS034607068', 'N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)propanamide', None]	374.13972	2.897780000000002	both	enamdisc	pluskal_enamine_5009_I5_id
XUNHGOXNPIGTPB-UHFFFAOYSA-N	XUNHGOXNPIGTPB	COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1	COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1	Z2965968713	['Z2965968713', '4-chloro-3-methoxy-N-[1-(6-oxo-1,6-dihydropyrimidin-4-yl)pyrrolidin-3-yl]benzamide', 'Z2965968713', '4-chloro-3-methoxy-N-[1-(6-oxo-1,6-dihydropyrimidin-4-yl)pyrrolidin-3-yl]benzamide', None]	348.098918	1.44276	both	enamdisc	pluskal_enamine_5009_I5_id
OUKGWHGYSUFQCA-RHGDZWTLSA-N	OUKGWHGYSUFQCA	OC1CC(Cn2cccn2)CC1Nc1ccnc2ccccc12	O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12	rac-(1R,2R)-4-[(1H-pyrazol-1-yl)methyl]-2-[(quinolin-4-yl)amino]cyclopentan-1-ol	['rac-(1R,2R)-4-[(1H-pyrazol-1-yl)methyl]-2-[(quinolin-4-yl)amino]cyclopentan-1-ol']	308.163711	1.8738700000000004	both	enamdisc	pluskal_enamine_5009_I6_id
OBJJPBIFZOWZLA-UHFFFAOYSA-N	OBJJPBIFZOWZLA	COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1	COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1	AKOS033513324	['AKOS033513324', 'Z1661332280', '4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-2-(methoxymethyl)pyrimidine', 'AKOS033513324', '4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-2-(methoxymethyl)pyrimidine', None]	348.135304	1.33326	positive	enamdisc	pluskal_enamine_5009_I6_id
ICZXRZKRCIQTHU-UHFFFAOYSA-N	ICZXRZKRCIQTHU	CC1c2ccccc2CCN1c1ncc(C#N)nc1	CC1c2ccccc2CCN1c1ncc(C#N)nc1	Z1724523353	['Z1724523353', '5-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrazine-2-carbonitrile', 'Z1724523353', '5-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrazine-2-carbonitrile', None]	250.121846	1.92724	missing	enamdisc	pluskal_enamine_5009_I6_id
XBNSWELPFLOSIT-INIZCTEOSA-N	XBNSWELPFLOSIT	NC(=O)CC(Nc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1	NC(=O)C[C@H](Nc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1	Z2218094593	['Z2218094593', '(3S)-3-({4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-3-phenylpropanamide', 'Z2218094593', '(3S)-3-({4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-3-phenylpropanamide', None]	374.149124	1.98354	both	enamdisc	pluskal_enamine_5009_I6_id
ZRSONZZAQDKCBJ-UHFFFAOYSA-N	ZRSONZZAQDKCBJ	CNC(=O)c1cc(NC(=O)c2cn(C)nc2C(F)F)c(C)cc1	CNC(=O)c1cc(NC(=O)c2cn(C)nc2C(F)F)c(C)cc1	AKOS033389301	['AKOS033389301', 'Z1515424087', '3-(difluoromethyl)-1-methyl-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1H-pyrazole-4-carboxamide', 'AKOS033389301', '3-(difluoromethyl)-1-methyl-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1H-pyrazole-4-carboxamide', None]	322.124132	1.6785699999999997	both	enamdisc	pluskal_enamine_5009_I6_id
YWABKSVTINMYJP-UHFFFAOYSA-N	YWABKSVTINMYJP	Cc1cc(C)c(S(=O)(=O)N(CCO)CCO)cc1	Cc1cc(C)c(S(=O)(=O)N(CCO)CCO)cc1	N,N-bis(2-hydroxyethyl)-2,4-dimethylbenzenesulfonamide	['N,N-bis(2-hydroxyethyl)-2,4-dimethylbenzenesulfonamide', 'AKOS010483722', 'AP-263/43502965', 'Z797585556', 'N,N-bis(2-hydroxyethyl)-2,4-dimethylbenzene-1-sulfonamide', 'N,N-bis(2-hydroxyethyl)-2,4-dimethylbenzenesulfonamide', 'N,N-bis(2-hydroxyethyl)-2,4-dimethylbenzene-1-sulfonamide', None]	273.103479	0.06131	positive	enamdisc	pluskal_enamine_5009_I6_id
CEZGJERYXMTLSU-UHFFFAOYSA-N	CEZGJERYXMTLSU	CCNCCNS(=O)(=O)c1cc(Cl)c(OC)cc1	CCNCCNS(=O)(=O)c1cc(Cl)c(OC)cc1	AKOS006112383	['AKOS006112383', 'Z994855300', '3-chloro-N-[2-(ethylamino)ethyl]-4-methoxybenzenesulfonamide', '3-chloro-N-[2-(ethylamino)ethyl]-4-methoxybenzene-1-sulfonamide', 'AKOS006112383', '3-chloro-N-[2-(ethylamino)ethyl]-4-methoxybenzene-1-sulfonamide', None]	292.064841	0.6659800000000005	positive	enamdisc	pluskal_enamine_5009_I6_id
QPZOKVTXVALXOC-UHFFFAOYSA-N	QPZOKVTXVALXOC	O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1	O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1	Z928642644	['Z928642644', '3-[[4-[(5-Chlorofuran-2-carbonyl)amino]benzoyl]amino]propanoic acid', '3-{[4-(5-chlorofuran-2-amido)phenyl]formamido}propanoic acid', 'Z928642644', '3-{[4-(5-chlorofuran-2-amido)phenyl]formamido}propanoic acid', None]	336.051299	1.89977	both	enamdisc	pluskal_enamine_5009_I6_id
APVXOSBRMNVVPM-UHFFFAOYSA-N	APVXOSBRMNVVPM	CC(Cc1noc(-c2cnc3CCCCn23)n1)c1ccccc1	CC(Cc1noc(-c2cnc3CCCCn23)n1)c1ccccc1	Z1685358993	['Z1685358993', '5-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(2-phenylpropyl)-1,2,4-oxadiazole', 'Z1685358993', '5-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(2-phenylpropyl)-1,2,4-oxadiazole', None]	308.163711	3.0714500000000013	positive	enamdisc	pluskal_enamine_5009_I7_id
YKVWAWLNNAGANT-UHFFFAOYSA-N	YKVWAWLNNAGANT	Cc1nc(C(=O)N2CC(OCc3cccc4ccccc34)C2)co1	Cc1nc(C(=O)N2CC(OCc3cccc4ccccc34)C2)co1	Z2016629058	['Z2016629058', '2-methyl-4-{3-[(naphthalen-1-yl)methoxy]azetidine-1-carbonyl}-1,3-oxazole', 'Z2016629058', '2-methyl-4-{3-[(naphthalen-1-yl)methoxy]azetidine-1-carbonyl}-1,3-oxazole', None]	322.131742	2.5848700000000004	positive	enamdisc	pluskal_enamine_5009_I7_id
NRYAELZAQDFIGZ-UHFFFAOYSA-N	NRYAELZAQDFIGZ	CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl	CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl	AKOS034100119	['AKOS034100119', 'Z2963550294', '2-(3-chloro-2-ethoxyphenyl)-N-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetamide', '2-(3-chloro-2-ethoxyphenyl)-N-(1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazol-6-yl)acetamide', 'AKOS034100119', '2-(3-chloro-2-ethoxyphenyl)-N-(1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazol-6-yl)acetamide', None]	348.135304	1.45686	both	enamdisc	pluskal_enamine_5009_I7_id
AWPHYSGRQPDXEL-UHFFFAOYSA-N	AWPHYSGRQPDXEL	O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1	O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1	AKOS025624347	['AKOS025624347', 'Z1455185765', '1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid', 'AKOS025624347', '1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid', None]	273.111341	0.6978699999999995	both	enamdisc	pluskal_enamine_5009_I7_id
CYPKZHNGWVACAF-ZETCQYMHSA-N	CYPKZHNGWVACAF	Cn1c(=O)cc(N2CCC(NC(=O)OCC(F)(F)F)C2)[nH]c1=O	Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O	Z3686007631	['Z3686007631', '2,2,2-trifluoroethyl N-[(3S)-1-(1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]carbamate', 'Z3686007631', '2,2,2-trifluoroethyl N-[(3S)-1-(1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-3-yl]carbamate', None]	336.10454	1.3599699999999997	both	enamdisc	pluskal_enamine_5009_I7_id
SGSDTSFALLBFSM-LLVKDONJSA-N	SGSDTSFALLBFSM	Cc1cc(C(=O)NC(CC(C)C)C(=O)O)cnc1	Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cnc1	AKOS017542795	['AKOS017542795', 'Z1263896724', '(2R)-4-methyl-2-[(5-methylpyridine-3-carbonyl)amino]pentanoic acid', '(2R)-4-methyl-2-[(5-methylpyridin-3-yl)formamido]pentanoic acid', 'AKOS017542795', '(2R)-4-methyl-2-[(5-methylpyridin-3-yl)formamido]pentanoic acid', None]	250.131742	1.5097	both	enamdisc	pluskal_enamine_5009_I7_id
IGJGZEQLKPWQGJ-UHFFFAOYSA-N	IGJGZEQLKPWQGJ	O=C(c1cc2c(F)ccc(F)c2nc1)N1CCCC(O)C1	O=C(c1cc2c(F)ccc(F)c2nc1)N1CCCC(O)C1	Z2218223615	['Z2218223615', '1-(5,8-difluoroquinoline-3-carbonyl)piperidin-3-ol', 'Z2218223615', '1-(5,8-difluoroquinoline-3-carbonyl)piperidin-3-ol', None]	292.102334	1.6267699999999998	positive	enamdisc	pluskal_enamine_5009_I7_id
AMIYUUZGJBOXQV-UHFFFAOYSA-N	AMIYUUZGJBOXQV	Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F	Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F	Z1521651283	['Z1521651283', '2-(4-cyanophenyl)-N-[(2-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methyl]cyclopropane-1-carboxamide', 'Z1521651283', '2-(4-cyanophenyl)-N-[(2-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methyl]cyclopropane-1-carboxamide', None]	374.154289	3.221340000000001	both	enamdisc	pluskal_enamine_5009_I7_id
GMAWKTXGXBODHC-UHFFFAOYSA-N	GMAWKTXGXBODHC	Cc1nnc(NC(=O)C(C)(C)c2c(F)cc(Cl)cc2)n1C1CC1	Cc1nnc(NC(=O)C(C)(C)c2c(F)cc(Cl)cc2)n1C1CC1	Z2061162617	['Z2061162617', '2-(4-chloro-2-fluorophenyl)-N-(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)-2-methylpropanamide', 'Z2061162617', '2-(4-chloro-2-fluorophenyl)-N-(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)-2-methylpropanamide', None]	336.115317	3.1401900000000023	positive	enamdisc	pluskal_enamine_5009_I8_id
FUNRDRPUIJXTOK-UHFFFAOYSA-N	FUNRDRPUIJXTOK	CC(=O)NCC1CCCN(C)C1c1cn(C)nc1	CC(=O)NCC1CCCN(C)C1c1cn(C)nc1	Z1222659243	['Z1222659243', 'N-[[1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]acetamide', 'N-{[1-methyl-2-(1-methyl-1H-pyrazol-4-yl)piperidin-3-yl]methyl}acetamide', 'Z1222659243', 'N-{[1-methyl-2-(1-methyl-1H-pyrazol-4-yl)piperidin-3-yl]methyl}acetamide', None]	250.179361	0.8843899999999998	positive	enamdisc	pluskal_enamine_5009_I8_id
ZWCMOFGBHZHJPY-UHFFFAOYSA-N	ZWCMOFGBHZHJPY	O=C1CCC(NC(=O)C2CCc3c2nccc3)C(=O)N1	O=C1CCC(NC(=O)C2CCc3c2nccc3)C(=O)N1	SCHEMBL20773335	['SCHEMBL20773335', 'Z2229190057', 'N-(2,6-dioxopiperidin-3-yl)-5H,6H,7H-cyclopenta[b]pyridine-7-carboxamide', 'SCHEMBL20773335', 'N-(2,6-dioxopiperidin-3-yl)-5H,6H,7H-cyclopenta[b]pyridine-7-carboxamide', None]	273.111341	-0.0766200000000003	positive	enamdisc	pluskal_enamine_5009_I8_id
VGSXWCSQIGYULL-UHFFFAOYSA-N	VGSXWCSQIGYULL	CNc1ncc(C(=O)N2CCCC(N3CCCC3)CC2)s1	CNc1ncc(C(=O)N2CCCC(N3CCCC3)CC2)s1	AKOS033419079	['AKOS033419079', 'Z1547719548', 'N-methyl-5-[4-(pyrrolidin-1-yl)azepane-1-carbonyl]-1,3-thiazol-2-amine', 'AKOS033419079', 'N-methyl-5-[4-(pyrrolidin-1-yl)azepane-1-carbonyl]-1,3-thiazol-2-amine', None]	308.167082	1.839979999999999	positive	enamdisc	pluskal_enamine_5009_I8_id
MUVGXZCNTSHJBC-UHFFFAOYSA-N	MUVGXZCNTSHJBC	O=C(C1CCN(c2ccc(F)cc2)C1=O)N1CCC(N2CCNC2=O)CC1	O=C(C1CCN(c2ccc(F)cc2)C1=O)N1CCC(N2CCNC2=O)CC1	1-{1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-4-yl}imidazolidin-2-one	['1-{1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-4-yl}imidazolidin-2-one']	374.175419	0.8141899999999995	positive	enamdisc	pluskal_enamine_5009_I8_id
PGBAMQXNBQBSPI-UHFFFAOYSA-N	PGBAMQXNBQBSPI	CC1Cc2ccccc2N1C(=O)Cn1nnc2ccccc21	CC1Cc2ccccc2N1C(=O)Cn1nnc2ccccc21	2-(1H-benzotriazol-1-yl)-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethanone	['2-(1H-benzotriazol-1-yl)-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethanone', 'AKOS027789776', 'Z73227614', '2-(benzotriazol-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone', '2-(1H-1,2,3-benzotriazol-1-yl)-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one', '2-(1H-benzotriazol-1-yl)-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethanone', '2-(1H-1,2,3-benzotriazol-1-yl)-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one', None]	292.132411	1.54536	positive	enamdisc	pluskal_enamine_5009_I8_id
IQXVYXKTHQGWHJ-UHFFFAOYSA-N	IQXVYXKTHQGWHJ	CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1	CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1	Z757335084	['Z757335084', 'N-methyl-3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(pyridin-2-yl)methyl]propanamide', 'Z757335084', 'N-methyl-3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(pyridin-2-yl)methyl]propanamide', None]	322.142976	2.27135	both	enamdisc	pluskal_enamine_5009_I8_id
NMYXASPIAKFMBR-UHFFFAOYSA-N	NMYXASPIAKFMBR	CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)Cc2ccccc21	CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)Cc2ccccc21	Z29210910	['Z29210910', '2-[3-(4-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-2,3-dihydro-1H-isoindole-1,3-dione', 'Z29210910', '2-[3-(4-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-2,3-dihydro-1H-isoindole-1,3-dione', None]	348.147393	2.5997600000000007	positive	enamdisc	pluskal_enamine_5009_I8_id
SIJOHPVMVNDPDL-UHFFFAOYSA-N	SIJOHPVMVNDPDL	COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2	COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2	Z3665184351	['Z3665184351', 'methyl 5-(pyrrolidine-1-carbonyl)-1H-indazole-3-carboxylate', 'Z3665184351', 'methyl 5-(pyrrolidine-1-carbonyl)-1H-indazole-3-carboxylate', None]	273.111341	1.0476599999999998	both	enamdisc	pluskal_enamine_5009_I9_id
PAPZUALNHVNEQJ-UHFFFAOYSA-N	PAPZUALNHVNEQJ	Cn1cnc(C(=O)N2CCCC(C)(C(=O)O)C2)c1	Cn1cnc(C(=O)N2CCCC(C)(C(=O)O)C2)c1	AKOS034018122	['AKOS034018122', '3-methyl-1-(1-methyl-1H-imidazole-4-carbonyl)piperidine-3-carboxylic acid', 'AKOS034018122', '3-methyl-1-(1-methyl-1H-imidazole-4-carbonyl)piperidine-3-carboxylic acid', None]	251.126991	0.6922899999999996	both	enamdisc	pluskal_enamine_5009_I9_id
GZXLZGCQVNRLAH-UHFFFAOYSA-N	GZXLZGCQVNRLAH	NC(=O)c1c2CCCN(C(=O)C3CCC(F)(F)CC3)c2ccc1	NC(=O)c1c2CCCN(C(=O)C3CCC(F)(F)CC3)c2ccc1	Z1527412190	['Z1527412190', '1-(4,4-difluorocyclohexanecarbonyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide', 'Z1527412190', '1-(4,4-difluorocyclohexanecarbonyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide', None]	322.149284	2.40017	both	enamdisc	pluskal_enamine_5009_I9_id
VQXSSFFOVNJGCB-UHFFFAOYSA-N	VQXSSFFOVNJGCB	CCc1nc(Nc2cn(Cc3ccccn3)nc2)c2ccsc2n1	CCc1nc(Nc2cn(Cc3ccccn3)nc2)c2ccsc2n1	Z1526849757	['Z1526849757', 'N-{2-ethylthieno[2,3-d]pyrimidin-4-yl}-1-[(pyridin-2-yl)methyl]-1H-pyrazol-4-amine', 'Z1526849757', 'N-{2-ethylthieno[2,3-d]pyrimidin-4-yl}-1-[(pyridin-2-yl)methyl]-1H-pyrazol-4-amine', None]	336.115716	2.3380400000000003	both	enamdisc	pluskal_enamine_5009_I9_id
PXYNUPYJEUSCKQ-UHFFFAOYSA-N	PXYNUPYJEUSCKQ	CC(O)CN1CCN(C(=O)C(C)(O)c2ccccc2C(F)(F)F)CC1C	CC(O)CN1CCN(C(=O)C(C)(O)c2ccccc2C(F)(F)F)CC1C	Z2027626206	['Z2027626206', '2-hydroxy-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]propan-1-one', 'Z2027626206', '2-hydroxy-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]propan-1-one', None]	374.181727	1.7169800000000004	both	enamdisc	pluskal_enamine_5009_I9_id
ARWSPNUPSJOLKV-UHFFFAOYSA-N	ARWSPNUPSJOLKV	Cn1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)n1	Cn1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)n1	AKOS033015570	['AKOS033015570', 'Z1066624022', '1-methyl-N-{4-[(pyridin-4-yl)methyl]phenyl}-1H-pyrazole-3-carboxamide', 'AKOS033015570', '1-methyl-N-{4-[(pyridin-4-yl)methyl]phenyl}-1H-pyrazole-3-carboxamide', None]	292.132411	2.11346	positive	enamdisc	pluskal_enamine_5009_I9_id
GRTXEAKAOOYHCB-UHFFFAOYSA-N	GRTXEAKAOOYHCB	O=C(CCc1ncc(-c2ccccc2F)o1)N1CCOCC1CCO	O=C(CCc1ncc(-c2ccccc2F)o1)N1CCOCC1CCO	AKOS033422084	['AKOS033422084', 'Z1551508572', '3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[3-(2-hydroxyethyl)morpholin-4-yl]propan-1-one', 'AKOS033422084', '3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[3-(2-hydroxyethyl)morpholin-4-yl]propan-1-one', None]	348.148535	1.5883699999999998	positive	enamdisc	pluskal_enamine_5009_I9_id
YKGDGHRAFAFHFK-UHFFFAOYSA-N	YKGDGHRAFAFHFK	Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1	Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1	Z3100210362	['Z3100210362', 'N-[(1,4-dioxan-2-yl)methyl]-4-(1-methyl-1H-imidazol-5-yl)piperidine-1-carboxamide', 'Z3100210362', 'N-[(1,4-dioxan-2-yl)methyl]-4-(1-methyl-1H-imidazol-5-yl)piperidine-1-carboxamide', None]	308.184841	0.6697899999999999	positive	enamdisc	pluskal_enamine_5009_I9_id
LDESUWRGLRKXFB-UHFFFAOYSA-N	LDESUWRGLRKXFB	CCn1ccnc(N2CCC(C(=O)O)CC2)c1=O	CCn1ccnc(N2CCC(C(=O)O)CC2)c1=O	AKOS012235952	['AKOS012235952', 'Z1037589258', '1-(4-ethyl-3-oxopyrazin-2-yl)piperidine-4-carboxylic acid', '1-(4-ethyl-3-oxo-3,4-dihydropyrazin-2-yl)piperidine-4-carboxylic acid', 'AKOS012235952', '1-(4-ethyl-3-oxo-3,4-dihydropyrazin-2-yl)piperidine-4-carboxylic acid', None]	251.126991	1.08348	positive	enamdisc	pluskal_enamine_5009_I10_id
AWGULUYHRSSABS-UHFFFAOYSA-N	AWGULUYHRSSABS	CCC(O)CN1CCN(C(=O)Nc2nc(OC)ccc2)CC1	CCC(O)CN1CCN(C(=O)Nc2nc(OC)ccc2)CC1	Z2624800065	['Z2624800065', '4-(2-hydroxybutyl)-N-(6-methoxypyridin-2-yl)piperazine-1-carboxamide', 'Z2624800065', '4-(2-hydroxybutyl)-N-(6-methoxypyridin-2-yl)piperazine-1-carboxamide', None]	308.184841	0.1675800000000009	positive	enamdisc	pluskal_enamine_5009_I10_id
CWBQKBZXMXRIRI-UHFFFAOYSA-N	CWBQKBZXMXRIRI	CCc1c(C(=O)Nc2cc(NC(N)=O)c(F)cc2)n2cc(Cl)ccc2n1	CCc1c(C(=O)Nc2cc(NC(N)=O)c(F)cc2)n2cc(Cl)ccc2n1	Z2230776912	['Z2230776912', 'N-[3-(carbamoylamino)-4-fluorophenyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide', 'Z2230776912', 'N-[3-(carbamoylamino)-4-fluorophenyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide', None]	375.089831	2.3472500000000007	both	enamdisc	pluskal_enamine_5009_I10_id
WQLSYARUVLBWSS-UHFFFAOYSA-N	WQLSYARUVLBWSS	CC(C)c1ncncc1C(=O)Nc1cccc(-c2nncn2C)c1	CC(C)c1ncncc1C(=O)Nc1cccc(-c2nncn2C)c1	AKOS034364152	['AKOS034364152', 'Z451153832', 'N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide', 'N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(propan-2-yl)pyrimidine-5-carboxamide', 'AKOS034364152', 'N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(propan-2-yl)pyrimidine-5-carboxamide', None]	322.154209	1.77775	both	enamdisc	pluskal_enamine_5009_I10_id
XKKJYPPVAJXOFM-MXWKQRLJSA-N	XKKJYPPVAJXOFM	O=C(C1CC2CCC1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1	O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1	Z2456499677	['Z2456499677', '5-{1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,2,4-triazol-3-one', 'Z2456499677', '5-{1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,2,4-triazol-3-one', None]	292.15354	1.2166799999999998	both	enamdisc	pluskal_enamine_5009_I10_id
UJMAJPARQMVLPO-UHFFFAOYSA-N	UJMAJPARQMVLPO	O=C(Nc1cc(F)cc(F)c1)N1CCN(c2c(F)cccn2)CC1	O=C(Nc1cc(F)cc(F)c1)N1CCN(c2c(F)cccn2)CC1	AKOS033408151	['AKOS033408151', 'Z1537119472', 'N-(3,5-difluorophenyl)-4-(3-fluoropyridin-2-yl)piperazine-1-carboxamide', 'AKOS033408151', 'N-(3,5-difluorophenyl)-4-(3-fluoropyridin-2-yl)piperazine-1-carboxamide', None]	336.119796	2.09178	both	enamdisc	pluskal_enamine_5009_I10_id
HNVOSUFXBDMDIT-UHFFFAOYSA-N	HNVOSUFXBDMDIT	O=C(NC(CN1CCCC1=O)c1ccccc1)c1c2[nH]ncc2ccc1	O=C(NC(CN1CCCC1=O)c1ccccc1)c1c2[nH]ncc2ccc1	Z812950254	['Z812950254', 'N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1H-indazole-7-carboxamide', 'Z812950254', 'N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1H-indazole-7-carboxamide', None]	348.158626	2.11856	both	enamdisc	pluskal_enamine_5009_I10_id
RMUDZPWXTNGAGR-UHFFFAOYSA-N	RMUDZPWXTNGAGR	Cc1noc(-c2ncc(NC(=O)N3CCCC3)cc2)n1	Cc1noc(-c2ncc(NC(=O)N3CCCC3)cc2)n1	Z2295807221	['Z2295807221', 'N-[6-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-3-yl]pyrrolidine-1-carboxamide', 'Z2295807221', 'N-[6-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-3-yl]pyrrolidine-1-carboxamide', None]	273.122575	1.2523799999999998	both	enamdisc	pluskal_enamine_5009_I10_id
SLPUEJAPFLJAMW-UHFFFAOYSA-N	SLPUEJAPFLJAMW	COc1nc(N2CCCC(C(=O)O)C2)nc(C)c1	COc1nc(N2CCCC(C(=O)O)C2)nc(C)c1	Z1620911249	"['Z1620911249'
 '1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxylic acid']"	251.126991	0.1968899999999998	positive	enamdisc	pluskal_enamine_5009_I11_id
GDJCQADJFDSVHP-UHFFFAOYSA-N	GDJCQADJFDSVHP	CCNC(=O)CN1CCN(S(=O)(=O)c2c(C)sc(C(=O)O)c2)CC1	CCNC(=O)CN1CCN(S(=O)(=O)c2c(C)sc(C(=O)O)c2)CC1	AKOS033924503	['AKOS033924503', 'Z1124515560', '4-[4-[2-(Ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid', '4-({4-[(ethylcarbamoyl)methyl]piperazin-1-yl}sulfonyl)-5-methylthiophene-2-carboxylic acid', 'AKOS033924503', '4-({4-[(ethylcarbamoyl)methyl]piperazin-1-yl}sulfonyl)-5-methylthiophene-2-carboxylic acid', None]	375.092263	-0.0203099999999989	both	enamdisc	pluskal_enamine_5009_I11_id
DFOTYKXPVLPZDU-UHFFFAOYSA-N	DFOTYKXPVLPZDU	CCn1cc2OC3(CCNCC3)CC(O)c2n1	CCn1cc2OC3(CCNCC3)CC(O)c2n1	EN300-6504249	"['EN300-6504249', ""2'-ethyl-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazole]-7'-ol"", '2377034-43-8', ""2'-ethyl-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'-ol hydrochloride"", 'EN300-6504249', ""2'-ethyl-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'-ol hydrochloride"", None]"	237.147727	0.3239799999999995	positive	enamdisc	pluskal_enamine_5009_I11_id
XRJJSLNQYWOENB-UHFFFAOYSA-N	XRJJSLNQYWOENB	CC1CC(CN)CN1C(=O)Cc1ccc(-c2ccccc2)cc1	CC1CC(CN)CN1C(=O)Cc1ccc(-c2ccccc2)cc1	Z2393822196	"['Z2393822196', ""1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-{[1,1'-biphenyl]-4-yl}ethan-1-one"", 'Z2393822196', ""1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-{[1,1'-biphenyl]-4-yl}ethan-1-one"", None]"	308.188863	2.657070000000001	positive	enamdisc	pluskal_enamine_5009_I11_id
PSWBWYCGAGVDGE-UHFFFAOYSA-N	PSWBWYCGAGVDGE	Cc1cc(N2CCC(C)(O)CC2)nc(C(C)N2CCC(C)(O)CC2)n1	Cc1cc(N2CCC(C)(O)CC2)nc(C(C)N2CCC(C)(O)CC2)n1	AKOS033425942	['AKOS033425942', 'Z1557496465', '1-{2-[1-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-6-methylpyrimidin-4-yl}-4-methylpiperidin-4-ol', 'AKOS033425942', '1-{2-[1-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-6-methylpyrimidin-4-yl}-4-methylpiperidin-4-ol', None]	348.252526	1.5539899999999998	positive	enamdisc	pluskal_enamine_5009_I11_id
QYJXCELSIQQJFX-UHFFFAOYSA-N	QYJXCELSIQQJFX	CNc1cccc(-c2cn(Cc3cc(C(F)(F)F)nn3C)nn2)c1	CNc1cccc(-c2cn(Cc3cc(C(F)(F)F)nn3C)nn2)c1	Z2984498385	['Z2984498385', 'N-methyl-3-(1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)aniline', 'Z2984498385', 'N-methyl-3-(1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)aniline', None]	336.131029	1.91735	both	enamdisc	pluskal_enamine_5009_I11_id
IPJWLKYISJOMBS-UHFFFAOYSA-N	IPJWLKYISJOMBS	COC1CCCN(C2CCCN(c3cn(C)nc3)C2=O)C1	COC1CCCN(C2CCCN(c3cn(C)nc3)C2=O)C1	Z1262878111	"['Z1262878111', ""3-methoxy-1'-(1-methyl-1H-pyrazol-4-yl)-[1,3'-bipiperidin]-2'-one"", 'Z1262878111', ""3-methoxy-1'-(1-methyl-1H-pyrazol-4-yl)-[1,3'-bipiperidin]-2'-one"", None]"	292.189926	0.6456899999999997	positive	enamdisc	pluskal_enamine_5009_I11_id
JGNMCXFKCXJXDZ-UHFFFAOYSA-N	JGNMCXFKCXJXDZ	O=C(NCCc1ccncc1)NCc1cn(-c2ccccc2)nn1	O=C(NCCc1ccncc1)NCc1cn(-c2ccccc2)nn1	Z1429641541	['Z1429641541', '3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1-[2-(pyridin-4-yl)ethyl]urea', 'Z1429641541', '3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1-[2-(pyridin-4-yl)ethyl]urea', None]	322.154209	1.40477	both	enamdisc	pluskal_enamine_5009_I11_id
RLXBGEYUNAKGAT-UHFFFAOYSA-N	RLXBGEYUNAKGAT	CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1	CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1	AKOS017586863	['AKOS017586863', 'Z1278747305', '2-[4-(1H-imidazol-5-ylsulfonylamino)phenyl]-2-methylpropanoic acid', '2-[4-(1H-imidazole-4-sulfonamido)phenyl]-2-methylpropanoic acid', 'AKOS017586863', '2-[4-(1H-imidazole-4-sulfonamido)phenyl]-2-methylpropanoic acid', None]	309.078327	1.02937	both	enamdisc	pluskal_enamine_5009_I12_id
ZTLWUBPGSTUYFX-UHFFFAOYSA-N	ZTLWUBPGSTUYFX	O=C(CCNC(=O)N1CCc2c(ccs2)C1)N1CCc2c(ccs2)C1	O=C(CCNC(=O)N1CCc2c(ccs2)C1)N1CCc2c(ccs2)C1	Z964296268	['Z964296268', 'N-(3-oxo-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide', 'Z964296268', 'N-(3-oxo-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide', None]	375.107519	2.633460000000001	positive	enamdisc	pluskal_enamine_5009_I12_id
MYVLTMSUUBUSNI-LSDHHAIUSA-N	MYVLTMSUUBUSNI	O=C(O)C1CN(C(=O)Cc2cscc2)CC1c1ccc(Cl)cc1	O=C(O)[C@@H]1CN(C(=O)Cc2cscc2)C[C@H]1c1ccc(Cl)cc1	AKOS026968286	['AKOS026968286', 'Z2205502858', '(3S,4R)-4-(4-chlorophenyl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid', 'AKOS026968286', '(3S,4R)-4-(4-chlorophenyl)-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid', None]	349.053942	3.161380000000002	both	enamdisc	pluskal_enamine_5009_I12_id
RPLQVEHBSWTLJB-UHFFFAOYSA-N	RPLQVEHBSWTLJB	CC1COc2ccccc2CN1C(=O)Nc1nn(CC(F)F)cc1	CC1COc2ccccc2CN1C(=O)Nc1nn(CC(F)F)cc1	AKOS033496044	['AKOS033496044', 'Z1643920743', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide', 'AKOS033496044', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide', None]	336.139782	2.0654699999999995	positive	enamdisc	pluskal_enamine_5009_I12_id
WVGSOPJDZZHZAZ-UHFFFAOYSA-N	WVGSOPJDZZHZAZ	O=C(O)c1cc2c(cc1)N(S(=O)(=O)c1cnc[nH]1)CC2	O=C(O)c1cc2c(cc1)N(S(=O)(=O)c1cnc[nH]1)CC2	AKOS013473969	['AKOS013473969', 'Z1201023705', '1-(1H-imidazole-4-sulfonyl)-2,3-dihydro-1H-indole-5-carboxylic acid', 'AKOS013473969', '1-(1H-imidazole-4-sulfonyl)-2,3-dihydro-1H-indole-5-carboxylic acid', None]	293.047027	0.2612600000000001	both	enamdisc	pluskal_enamine_5009_I12_id
GTGGYOUPKZKZMC-UHFFFAOYSA-N	GTGGYOUPKZKZMC	Cc1c(NC(=O)CC2CCOCC2)c(C(F)F)n[nH]1	Cc1c(NC(=O)CC2CCOCC2)c(C(F)F)n[nH]1	Z1574787967	"['Z1574787967'
 'N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-2-(oxan-4-yl)acetamide']"	273.128883	1.92089	both	enamdisc	pluskal_enamine_5009_I12_id
VBQYLTIYZSEOGC-UHFFFAOYSA-N	VBQYLTIYZSEOGC	O=C(c1nnc(C2CCOCC2)o1)N1CCCC1	O=C(c1nnc(C2CCOCC2)o1)N1CCCC1	Z1646034997	['Z1646034997', '2-(oxan-4-yl)-5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazole', 'Z1646034997', '2-(oxan-4-yl)-5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazole', None]	251.126991	1.09018	positive	enamdisc	pluskal_enamine_5009_I12_id
WYDFBMVOSONJDX-UHFFFAOYSA-N	WYDFBMVOSONJDX	CC(C)N1CCN(C(=O)c2cc(NC3CC3)ncc2Cl)CC1	CC(C)N1CCN(C(=O)c2cc(NC3CC3)ncc2Cl)CC1	Z4101864449	['Z4101864449', '5-chloro-N-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-amine', 'Z4101864449', '5-chloro-N-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-amine', None]	322.156039	2.0401799999999994	positive	enamdisc	pluskal_enamine_5009_I12_id
CAHRNOMEHLNONC-UHFFFAOYSA-N	CAHRNOMEHLNONC	Cc1ccc(CC(=O)NC(CO)c2ccccc2C)o1	Cc1ccc(CC(=O)NC(CO)c2ccccc2C)o1	Z1576864341	['Z1576864341', 'N-[2-hydroxy-1-(2-methylphenyl)ethyl]-2-(5-methylfuran-2-yl)acetamide', 'Z1576864341', 'N-[2-hydroxy-1-(2-methylphenyl)ethyl]-2-(5-methylfuran-2-yl)acetamide', None]	273.136493	2.0699	positive	enamdisc	pluskal_enamine_5009_I13_id
XWDCJOYNDJMSPW-UHFFFAOYSA-N	XWDCJOYNDJMSPW	NC(=O)c1nccnc1C(=O)Nc1cccc(-c2ncco2)c1	NC(=O)c1nccnc1C(=O)Nc1cccc(-c2ncco2)c1	CHEMBL4970053	['CHEMBL4970053', 'AKOS033386842', 'Z1511001762', 'N2-[3-(1,3-oxazol-2-yl)phenyl]pyrazine-2,3-dicarboxamide', 'CHEMBL4970053', 'N2-[3-(1,3-oxazol-2-yl)phenyl]pyrazine-2,3-dicarboxamide', None]	309.086189	0.6127499999999995	both	enamdisc	pluskal_enamine_5009_I13_id
REYSKFNHJCJWHC-UHFFFAOYSA-N	REYSKFNHJCJWHC	O=C(COc1ccccc1OCC(F)(F)F)N1CCOCC12CCOC2	O=C(COc1ccccc1OCC(F)(F)F)N1CCOCC12CCOC2	Z1995558854	['Z1995558854', '1-{2,9-dioxa-6-azaspiro[4.5]decan-6-yl}-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethan-1-one', 'Z1995558854', '1-{2,9-dioxa-6-azaspiro[4.5]decan-6-yl}-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethan-1-one', None]	375.129357	1.09958	positive	enamdisc	pluskal_enamine_5009_I13_id
NOPSSMFQJMDIFW-UHFFFAOYSA-N	NOPSSMFQJMDIFW	COCCC(=O)N1CCC(NC(=O)c2cnc(C(=O)O)cn2)CC1	COCCC(=O)N1CCC(NC(=O)c2cnc(C(=O)O)cn2)CC1	AKOS026492981	['AKOS026492981', 'Z1991715258', '5-{[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl}pyrazine-2-carboxylic acid', 'AKOS026492981', '5-{[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl}pyrazine-2-carboxylic acid', None]	336.14337	-0.1773199999999979	both	enamdisc	pluskal_enamine_5009_I13_id
XFZZWMDYYODFCG-UHFFFAOYSA-N	XFZZWMDYYODFCG	COCCN(C)C(=O)C1CC(C)Cc2c1[nH]nc2	COCCN(C)C(=O)C1CC(C)Cc2c1[nH]nc2	Z2691002814	['Z2691002814', 'N-(2-methoxyethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide', 'Z2691002814', 'N-(2-methoxyethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide', None]	251.163377	1.0709799999999998	positive	enamdisc	pluskal_enamine_5009_I13_id
GXTZRKLDZDOFQF-UHFFFAOYSA-N	GXTZRKLDZDOFQF	Cc1c(NC(=O)C2CCCOC2)ccc(OCC(=O)O)c1	Cc1c(NC(=O)C2CCCOC2)ccc(OCC(=O)O)c1	AKOS026131803	['AKOS026131803', 'Z1603505205', '2-[3-methyl-4-(oxane-3-amido)phenoxy]acetic acid', 'AKOS026131803', '2-[3-methyl-4-(oxane-3-amido)phenoxy]acetic acid', None]	293.126323	0.9257899999999996	both	enamdisc	pluskal_enamine_5009_I13_id
AUSKFTRVYXOYLD-UHFFFAOYSA-N	AUSKFTRVYXOYLD	Cn1cnnc1C1CCN(C(=O)c2cc3c(C=CCC3)cc2)CC1	Cn1cnnc1C1CCN(C(=O)c2cc3c(C=CCC3)cc2)CC1	Z1873256406	['Z1873256406', '1-(7,8-dihydronaphthalene-2-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine', 'Z1873256406', '1-(7,8-dihydronaphthalene-2-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine', None]	322.179361	2.5754600000000005	positive	enamdisc	pluskal_enamine_5009_I13_id
SYYNAXQPYMUDGN-UHFFFAOYSA-N	SYYNAXQPYMUDGN	O=C(O)c1ccc(CNS(=O)(=O)c2cc3c(cc2)OCCO3)cc1	O=C(O)c1ccc(CNS(=O)(=O)c2cc3c(cc2)OCCO3)cc1	Z45512185	['Z45512185', '4-[(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)methyl]benzoic acid', 'Z45512185', '4-[(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)methyl]benzoic acid', None]	349.062008	0.4922500000000001	negative	enamdisc	pluskal_enamine_5009_I13_id
PXZDUWGXVUSVDI-UHFFFAOYSA-N	PXZDUWGXVUSVDI	CC(=O)NCC1CCN(C(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1	CC(=O)NCC1CCN(C(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1	Z502769508	['Z502769508', '4-(acetamidomethyl)-N-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide', 'Z502769508', '4-(acetamidomethyl)-N-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide', None]	375.15699	2.7927800000000014	both	enamdisc	pluskal_enamine_5009_I14_id
AMGYFDMZISYNEV-UHFFFAOYSA-N	AMGYFDMZISYNEV	O=C(Nc1cccc(-c2ccn[nH]2)c1)c1n[nH]c2c1CCC2	O=C(Nc1cccc(-c2ccn[nH]2)c1)c1n[nH]c2c1CCC2	AKOS034505985	['AKOS034505985', 'Z647261088', 'N-[3-(1H-pyrazol-5-yl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', 'AKOS034505985', 'N-[3-(1H-pyrazol-5-yl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', None]	293.12766	1.61604	both	enamdisc	pluskal_enamine_5009_I14_id
QKJVBZAQQBCOAS-UHFFFAOYSA-N	QKJVBZAQQBCOAS	NC(=O)NC1CCN(C(=O)c2ccccc2[S+]([O-])C(F)(F)F)C1	NC(=O)NC1CCN(C(=O)c2ccccc2[S+]([O-])C(F)(F)F)C1	Z2958123048	['Z2958123048', '[1-[2-(Trifluoromethylsulfinyl)benzoyl]pyrrolidin-3-yl]urea', '[1-(2-trifluoromethanesulfinylbenzoyl)pyrrolidin-3-yl]urea', 'Z2958123048', '[1-(2-trifluoromethanesulfinylbenzoyl)pyrrolidin-3-yl]urea', None]	349.070797	1.0340800000000003	both	enamdisc	pluskal_enamine_5009_I14_id
MZQDRUSIZBVZDH-UHFFFAOYSA-N	MZQDRUSIZBVZDH	CC(C1CC1)N(Cc1ccccc1)C(=O)CC(N)c1ccccc1	CC(C1CC1)N(Cc1ccccc1)C(=O)CC(N)c1ccccc1	Z608625196	['Z608625196', '3-amino-N-benzyl-N-(1-cyclopropylethyl)-3-phenylpropanamide', 'Z608625196', '3-amino-N-benzyl-N-(1-cyclopropylethyl)-3-phenylpropanamide', None]	322.204513	3.794380000000002	positive	enamdisc	pluskal_enamine_5009_I14_id
TWSYIWIDHQCQLQ-UHFFFAOYSA-N	TWSYIWIDHQCQLQ	CCc1nn(C)cc1C(=O)NCc1ccc(CO)cc1	CCc1nn(C)cc1C(=O)NCc1ccc(CO)cc1	AKOS033917461	['AKOS033917461', 'Z1908104991', '3-ethyl-N-{[4-(hydroxymethyl)phenyl]methyl}-1-methyl-1H-pyrazole-4-carboxamide', 'AKOS033917461', '3-ethyl-N-{[4-(hydroxymethyl)phenyl]methyl}-1-methyl-1H-pyrazole-4-carboxamide', None]	273.147727	1.1859599999999997	both	enamdisc	pluskal_enamine_5009_I14_id
PWNCIZYHWRUBRF-UHFFFAOYSA-N	PWNCIZYHWRUBRF	Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O	Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O	Z280477692	['Z280477692', '2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(pyridin-3-yl)propanamide', 'Z280477692', '2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(pyridin-3-yl)propanamide', None]	309.111341	1.46848	both	enamdisc	pluskal_enamine_5009_I14_id
YURSADUQPUTWQX-UHFFFAOYSA-N	YURSADUQPUTWQX	CC(C)CN1CC(c2nc(-c3nccc4ccccc34)no2)CC1=O	CC(C)CN1CC(c2nc(-c3nccc4ccccc34)no2)CC1=O	Z1200964487	['Z1200964487', '4-[3-(isoquinolin-1-yl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpropyl)pyrrolidin-2-one', 'Z1200964487', '4-[3-(isoquinolin-1-yl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpropyl)pyrrolidin-2-one', None]	336.158626	2.3935500000000003	positive	enamdisc	pluskal_enamine_5009_I14_id
ZNPUZZXVMNOFRL-UHFFFAOYSA-N	ZNPUZZXVMNOFRL	CCN1CCN(C(=O)NCCn2ccnc2)CC1	CCN1CCN(C(=O)NCCn2ccnc2)CC1	Z448385854	['Z448385854', '4-ethyl-N-[2-(1H-imidazol-1-yl)ethyl]piperazine-1-carboxamide', 'Z448385854', '4-ethyl-N-[2-(1H-imidazol-1-yl)ethyl]piperazine-1-carboxamide', None]	251.17461	0.2302000000000006	positive	enamdisc	pluskal_enamine_5009_I14_id
IEZOOQQGMQQJBD-UHFFFAOYSA-N	IEZOOQQGMQQJBD	COCC(=O)N1CCN(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)CC1	COCC(=O)N1CCN(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)CC1	Z826478202	['Z826478202', 'N-{[3-fluoro-4-(1H-imidazol-1-yl)phenyl]methyl}-4-(2-methoxyacetyl)piperazine-1-carboxamide', 'Z826478202', 'N-{[3-fluoro-4-(1H-imidazol-1-yl)phenyl]methyl}-4-(2-methoxyacetyl)piperazine-1-carboxamide', None]	375.170668	0.7668799999999993	both	enamdisc	pluskal_enamine_5009_I15_id
VESALSAHEAFRTQ-UHFFFAOYSA-N	VESALSAHEAFRTQ	O=C(O)C1=NN(c2ccccc2Cl)C(=O)CC1	O=C(O)C1=NN(c2ccccc2Cl)C(=O)CC1	1-(2-CHLOROPHENYL)-6-OXO-1,4,5,6-TETRAHYDROPYRIDAZINE-3-CARBOXYLIC ACID	"['1-(2-CHLOROPHENYL)-6-OXO-1,4,5,6-TETRAHYDROPYRIDAZINE-3-CARBOXYLIC ACID'
 '926270-80-6'
 '1-(2-chlorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid'
 'AKOS000126565' 'CS-0265305' 'EN300-97635' 'Z363999448']"	252.03017	1.52679	missing	enamdisc	pluskal_enamine_5009_I15_id
MKVWWIIPDOIFTI-UHFFFAOYSA-N	MKVWWIIPDOIFTI	O=C(O)Cn1cc(C(=O)N2CCN(c3cc(Cl)ccc3)CC2)nn1	O=C(O)Cn1cc(C(=O)N2CCN(c3cc(Cl)ccc3)CC2)nn1	Z1271862509	['Z1271862509', '2-{4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetic acid', 'Z1271862509', '2-{4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetic acid', None]	349.094167	0.5431800000000002	both	enamdisc	pluskal_enamine_5009_I15_id
HYGONEGNCSGCLK-UHFFFAOYSA-N	HYGONEGNCSGCLK	COc1ccc2cccc(NS(=O)(=O)N3CCOCC3)c2n1	COc1ccc2cccc(NS(=O)(=O)N3CCOCC3)c2n1	Z1563136777	['Z1563136777' 'N-(2-methoxyquinolin-8-yl)morpholine-4-sulfonamide']	323.093977	-0.0391400000000004	positive	enamdisc	pluskal_enamine_5009_I15_id
QIYBPTPBPGLMRM-UHFFFAOYSA-N	QIYBPTPBPGLMRM	CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1	CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1	Z2207795261	['Z2207795261', '2-(3-ethylphenyl)-1-[3-(methanesulfonylmethyl)pyrrolidin-1-yl]ethan-1-one', 'Z2207795261', '2-(3-ethylphenyl)-1-[3-(methanesulfonylmethyl)pyrrolidin-1-yl]ethan-1-one', None]	309.139865	1.57518	positive	enamdisc	pluskal_enamine_5009_I15_id
YBGLXQCTKGKDMT-UHFFFAOYSA-N	YBGLXQCTKGKDMT	CC1(C)CCN(Cc2nc(-c3ncncc3)no2)CC1	CC1(C)CCN(Cc2nc(-c3ncncc3)no2)CC1	Z2271861551	['Z2271861551', '4-{5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyrimidine', 'Z2271861551', '4-{5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyrimidine', None]	273.15896	1.7138699999999998	positive	enamdisc	pluskal_enamine_5009_I15_id
QWYBXEBNADOAHV-UHFFFAOYSA-N	QWYBXEBNADOAHV	c1c(-c2noc(-c3noc(C4CC4)c3)n2)ccc(N2CCCCC2)c1	c1c(-c2noc(-c3noc(C4CC4)c3)n2)ccc(N2CCCCC2)c1	AKOS033244239	['AKOS033244239', '1-{4-[5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl}piperidine', 'AKOS033244239', '1-{4-[5-(5-cyclopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl}piperidine', None]	336.158626	3.063940000000001	positive	enamdisc	pluskal_enamine_5009_I15_id
PLCPJFCKCSVEKC-UHFFFAOYSA-N	PLCPJFCKCSVEKC	CCCc1nc(CN2CCCC(O)(C(F)(F)F)C2)no1	CCCc1nc(CN2CCCC(O)(C(F)(F)F)C2)no1	AKOS033195318	['AKOS033195318', '1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)piperidin-3-ol', 'AKOS033195318', '1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)piperidin-3-ol', None]	293.135111	1.80188	positive	enamdisc	pluskal_enamine_5009_I15_id
LTKRFUAGMUCPAX-UHFFFAOYSA-N	LTKRFUAGMUCPAX	CCN(CC)C(=O)CCC(=O)N1CCC(Oc2cc(F)ccc2)C1	CCN(CC)C(=O)CCC(=O)N1CCC(Oc2cc(F)ccc2)C1	AKOS033508273	['AKOS033508273', 'Z1653447129', 'N,N-diethyl-4-[3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanamide', 'AKOS033508273', 'N,N-diethyl-4-[3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanamide', None]	336.184921	1.99159	positive	enamdisc	pluskal_enamine_5009_I16_id
CIWFPGZZTUZZET-UHFFFAOYSA-N	CIWFPGZZTUZZET	CC(CNC(=O)N1CCCC1)N1CCc2c(ccs2)C1	CC(CNC(=O)N1CCCC1)N1CCc2c(ccs2)C1	Z362011992	['Z362011992', 'N-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)pyrrolidine-1-carboxamide', 'Z362011992', 'N-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)pyrrolidine-1-carboxamide', None]	293.156183	2.1906800000000004	positive	enamdisc	pluskal_enamine_5009_I16_id
ZIUJLFQKTOFMTH-UHFFFAOYSA-N	ZIUJLFQKTOFMTH	Cn1cc(S(=O)(=O)N2CC(N)C2)cn1	Cn1cc(S(=O)(=O)N2CC(N)C2)cn1	1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-amine	"['1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-amine' 'AKOS013078638'
 'EN300-5174458' '1343762-99-1' 'EN300-7500242' 'Z4152856917'
 '1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-amine hydrochloride'
 '2408962-56-9']"	216.068097	-1.3563099999999986	positive	enamdisc	pluskal_enamine_5009_I16_id
SJQVPQOXQXNEEV-UHFFFAOYSA-N	SJQVPQOXQXNEEV	CN(C)c1n[nH]c(NC(=O)c2cc(N3CCNC3=O)c(Cl)cc2)n1	CN(C)c1n[nH]c(NC(=O)c2cc(N3CCNC3=O)c(Cl)cc2)n1	AKOS033758312	"['AKOS033758312' 'Z2087868235'
 '4-chloro-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-3-(2-oxoimidazolidin-1-yl)benzamide']"	349.1054	0.1094599999999995	positive	enamdisc	pluskal_enamine_5009_I16_id
BZKTVTBFGWAUNZ-UHFFFAOYSA-N	BZKTVTBFGWAUNZ	Cc1cc(=O)[nH]c(CNc2ncnc(CC(C)C)c2)n1	Cc1cc(=O)[nH]c(CNc2ncnc(CC(C)C)c2)n1	CHEMBL5002464	['CHEMBL5002464', 'Z2973104847', '6-methyl-2-({[6-(2-methylpropyl)pyrimidin-4-yl]amino}methyl)-3,4-dihydropyrimidin-4-one', 'CHEMBL5002464', '6-methyl-2-({[6-(2-methylpropyl)pyrimidin-4-yl]amino}methyl)-3,4-dihydropyrimidin-4-one', None]	273.15896	2.03407	both	enamdisc	pluskal_enamine_5009_I16_id
QYGBMVGYWMEDHC-UHFFFAOYSA-N	QYGBMVGYWMEDHC	CC(C)n1nc(-c2nnc3CCCCn32)c2ccccc2c1=O	CC(C)n1nc(-c2nnc3CCCCn32)c2ccccc2c1=O	AKOS034008522	['AKOS034008522', 'Z273993516', '2-Propan-2-yl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phthalazin-1-one', '2-(propan-2-yl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,2-dihydrophthalazin-1-one', 'AKOS034008522', '2-(propan-2-yl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,2-dihydrophthalazin-1-one', None]	309.15896	2.6089400000000005	positive	enamdisc	pluskal_enamine_5009_I16_id
ZLEMRNLZCXWTSB-UHFFFAOYSA-N	ZLEMRNLZCXWTSB	CS(=O)(=O)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1	CS(=O)(=O)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1	AKOS033727792	['AKOS033727792', 'Z2004645497', '3-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]-1H-benzimidazol-2-one', '1-[2-(3-methanesulfonylpyrrolidin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'AKOS033727792', '1-[2-(3-methanesulfonylpyrrolidin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	323.093977	0.4465699999999997	both	enamdisc	pluskal_enamine_5009_I16_id
BCFYNUQDQIUPIX-UHFFFAOYSA-N	BCFYNUQDQIUPIX	Cc1noc(C2CCN(C(=O)C3CCN(C(=O)N4CCCC4)CC3)CC2)n1	Cc1noc(C2CCN(C(=O)C3CCN(C(=O)N4CCCC4)CC3)CC2)n1	AKOS034594006	['AKOS034594006', 'Z804674200', '[4-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone', '4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]piperidine', 'AKOS034594006', '4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]piperidine', None]	375.22704	1.9024	positive	enamdisc	pluskal_enamine_5009_I16_id
HTYSDQQQKVLYOS-UHFFFAOYSA-N	HTYSDQQQKVLYOS	Cc1c(NC(=O)Nc2ccc(Cn3ccccc3=O)cc2)[nH]nc1	Cc1c(NC(=O)Nc2ccc(Cn3ccccc3=O)cc2)[nH]nc1	Z2106547496	['Z2106547496', '3-(4-methyl-1H-pyrazol-5-yl)-1-{4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}urea', 'Z2106547496', '3-(4-methyl-1H-pyrazol-5-yl)-1-{4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}urea', None]	323.138225	2.60137	both	enamdisc	pluskal_enamine_5009_I17_id
JMJWBINWUCHDRO-UHFFFAOYSA-N	JMJWBINWUCHDRO	NCCc1c[nH]c2c1ccc(Br)c2	NCCc1c[nH]c2c1ccc(Br)c2	2-(6-bromo-1H-indol-3-yl)ethanamine	"['2-(6-bromo-1H-indol-3-yl)ethanamine' '96624-18-9'
 '2-(6-BROMO-1H-INDOL-3-YL)ETHAN-1-AMINE'
 'Ethanamine, 2-(6-bromo-1H-indol-3-yl)-' '6-BROMOTRYPTAMINE'
 'SCHEMBL2533934' 'CHEMBL3799071' 'DTXSID10242378'
 'JMJWBINWUCHDRO-UHFFFAOYSA-N' 'MFCD08450407' 'AKOS011637557' 'AB45477'
 '2-(6-bromo-1h-indol-3-yl)ethyl amine' 'AS-30294' 'CS-0531323'
 'EN300-299500' '108061-77-4'
 '2-(6-BROMO-1H-INDOL-3-YL)ETHANAMINE HYDROCHLORIDE'
 '2-(6-BROMO-1H-INDOL-3-YL)ETHANAMINE HCL'
 '6-Bromo-1H-indole-3-ethanamine Hydrochloride' 'MFCD11109987'
 '1H-Indole-3-ethanamine, 6-bromo-, monohydrochloride'
 '2-(6-bromo-1H-indol-3-yl)ethanamine;hydrochloride' 'SCHEMBL2706928'
 'AMY7766' 'DTXSID40695232' 'BCP29990' 'AKOS016001542' 'AS-30893'
 'SY112831' '6-Bromo-1H-indole-3-ethanamine monohydrochloride'
 'EN300-7410302' 'A853534'
 '2-(6-bromo-1H-indol-3-yl)ethan-1-amine hydrochloride' 'Z3235022918'
 '2-(6-Bromo-1H-indol-3-yl)ethan-1-amine--hydrogen chloride (1/1)'
 '2-(6-bromo-1H-indol-3-yl)ethanamine hydrochloride;6-Bromo-1H-indole-3-ethanamine Hydrochloride'
 '6-Bromo-3-(2-aminoethyl)-1H-indole hydrochloride;2-(6-bromo-1H-indol-3-yl)ethanamine hydrochloride']"	238.01056	1.94847	positive	enamdisc	pluskal_enamine_5009_I17_id
VVKKOIDHCROMCJ-UHFFFAOYSA-N	VVKKOIDHCROMCJ	CC(C(=O)N1CCCCCC1)N1CCCN(Cc2nccn2C(C)C)CC1	CC(C(=O)N1CCCCCC1)N1CCCN(Cc2nccn2C(C)C)CC1	Z1140888375	['Z1140888375', '1-(azepan-1-yl)-2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-1-yl)propan-1-one', 'Z1140888375', '1-(azepan-1-yl)-2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-1-yl)propan-1-one', None]	375.299811	2.7080900000000003	positive	enamdisc	pluskal_enamine_5009_I17_id
YZUGEHXTRJAPCN-UHFFFAOYSA-N	YZUGEHXTRJAPCN	Cc1nc(C)c(S(=O)(=O)Nc2cc3c(cc2)COC3)s1	Cc1nc(C)c(S(=O)(=O)Nc2cc3c(cc2)COC3)s1	N-(1,3-dihydro-2-benzofuran-5-yl)-2,4-dimethyl-1,3-thiazole-5-sulfonamide	['N-(1,3-dihydro-2-benzofuran-5-yl)-2,4-dimethyl-1,3-thiazole-5-sulfonamide']	310.044584	1.88348	both	enamdisc	pluskal_enamine_5009_I17_id
FATIYALLXSCLEZ-UHFFFAOYSA-N	FATIYALLXSCLEZ	CCCCN(C)C(=O)C1CCN(C(=O)c2cn(C)c(=O)n2C)CC1	CCCCN(C)C(=O)C1CCN(C(=O)c2cn(C)c(=O)n2C)CC1	Z2891193327	['Z2891193327', 'N-butyl-1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-N-methylpiperidine-4-carboxamide', 'Z2891193327', 'N-butyl-1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-N-methylpiperidine-4-carboxamide', None]	336.216141	1.6796799999999998	positive	enamdisc	pluskal_enamine_5009_I17_id
ZWKNUYNSQJUAEH-UHFFFAOYSA-N	ZWKNUYNSQJUAEH	COC(C)C(=O)N1CCCCC1c1nnc(C2CCC2)o1	COC(C)C(=O)N1CCCCC1c1nnc(C2CCC2)o1	AKOS033775154	"['AKOS033775154' 'Z2155402345'
 '1-[2-(5-Cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-methoxypropan-1-one']"	293.173942	2.31618	positive	enamdisc	pluskal_enamine_5009_I17_id
ZDXDZMQZDYZOMU-UHFFFAOYSA-N	ZDXDZMQZDYZOMU	O=C(O)C1(C(=O)N2CCC(Nc3c(Cl)cccn3)CC2)CC=CC1	O=C(O)C1(C(=O)N2CCC(Nc3c(Cl)cccn3)CC2)CC=CC1	Z3389586173	['Z3389586173', '1-{4-[(3-chloropyridin-2-yl)amino]piperidine-1-carbonyl}cyclopent-3-ene-1-carboxylic acid', 'Z3389586173', '1-{4-[(3-chloropyridin-2-yl)amino]piperidine-1-carbonyl}cyclopent-3-ene-1-carboxylic acid', None]	349.119319	2.1782900000000005	both	enamdisc	pluskal_enamine_5009_I17_id
GFOPHBVZJGERKQ-UHFFFAOYSA-N	GFOPHBVZJGERKQ	OC1CCCN(c2ncc(C(F)(F)F)s2)C1	OC1CCCN(c2ncc(C(F)(F)F)s2)C1	Z1840252641	['Z1840252641', '1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-ol', 'Z1840252641', '1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-ol', None]	252.054419	1.68768	positive	enamdisc	pluskal_enamine_5009_I17_id
YTYFWPHXLHDFOM-UHFFFAOYSA-N	YTYFWPHXLHDFOM	CC(O)C(=O)N1CCN(C(=O)c2cn(Cc3cccs3)nn2)CC1	CC(O)C(=O)N1CCN(C(=O)c2cn(Cc3cccs3)nn2)CC1	Z1553026546	['Z1553026546', '2-hydroxy-1-(4-{1-[(thiophen-2-yl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)propan-1-one', 'Z1553026546', '2-hydroxy-1-(4-{1-[(thiophen-2-yl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)propan-1-one', None]	349.12086	-0.0563200000000008	both	enamdisc	pluskal_enamine_5009_I18_id
IIFQXYNTICAWFD-UHFFFAOYSA-N	IIFQXYNTICAWFD	Cc1c(C(=O)NC2CCC(=O)NC2=O)scc1	Cc1c(C(=O)NC2CCC(=O)NC2=O)scc1	AKOS015296126	"['AKOS015296126' 'Z1269639414'
 'N-(2,6-dioxopiperidin-3-yl)-3-methylthiophene-2-carboxamide']"	252.056863	0.4820999999999996	missing	enamdisc	pluskal_enamine_5009_I18_id
QPDWRTSKWLARDF-VIFPVBQESA-N	QPDWRTSKWLARDF	Nc1nc2c(CC(NC(=O)c3ccncc3)CC2)s1	Nc1nc2c(C[C@@H](NC(=O)c3ccncc3)CC2)s1	Z2143187654	['Z2143187654', 'N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]pyridine-4-carboxamide', 'Z2143187654', 'N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]pyridine-4-carboxamide', None]	274.088832	0.8628599999999993	both	enamdisc	pluskal_enamine_5009_I18_id
HCUMDCIDBHBCMN-UHFFFAOYSA-N	HCUMDCIDBHBCMN	O=C(c1cc(=O)n2[nH]cnc2n1)N1CCC(Cc2ccccc2)C1	O=C(c1cc(=O)n2[nH]cnc2n1)N1CCC(Cc2ccccc2)C1	Z1675155957	['Z1675155957', '5-(3-benzylpyrrolidine-1-carbonyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one', 'Z1675155957', '5-(3-benzylpyrrolidine-1-carbonyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one', None]	323.138225	1.6986599999999998	both	enamdisc	pluskal_enamine_5009_I18_id
YNXZIPLZKMYXGB-UHFFFAOYSA-N	YNXZIPLZKMYXGB	O=C(c1c(-n2cnnn2)ccc(Cl)c1)N1CCN(CC2CCCO2)CC1	O=C(c1c(-n2cnnn2)ccc(Cl)c1)N1CCN(CC2CCCO2)CC1	AKOS034274565	['AKOS034274565', 'Z394980746', '[5-Chloro-2-(tetrazol-1-yl)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone', '1-[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[(oxolan-2-yl)methyl]piperazine', 'AKOS034274565', '1-[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[(oxolan-2-yl)methyl]piperazine', None]	376.141452	1.00778	positive	enamdisc	pluskal_enamine_5009_I18_id
SZAAVSXEMXTHKP-UHFFFAOYSA-N	SZAAVSXEMXTHKP	Brc1cnc(SCc2noc(-c3ccco3)n2)cc1	Brc1cnc(SCc2noc(-c3ccco3)n2)cc1	Z803306500	['Z803306500', '3-[(5-Bromopyridin-2-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole', '5-bromo-2-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)pyridine', 'Z803306500', '5-bromo-2-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)pyridine', None]	336.95206	3.236660000000001	positive	enamdisc	pluskal_enamine_5009_I18_id
RVFIZVDSQXDXRC-UHFFFAOYSA-N	RVFIZVDSQXDXRC	O=C(CCC1CCCO1)Nc1nc2c(cc(Cl)cc2)s1	O=C(CCC1CCCO1)Nc1nc2c(cc(Cl)cc2)s1	AKOS008626656	"['AKOS008626656' 'Z363165408'
 'N-(6-chloro-1,3-benzothiazol-2-yl)-3-(oxolan-2-yl)propanamide']"	310.054276	3.0383700000000013	both	enamdisc	pluskal_enamine_5009_I18_id
FQHKWWXVOQQJBE-UHFFFAOYSA-N	FQHKWWXVOQQJBE	CC1CC(C)C(C(=O)Nc2n[nH]c(C3CCCOC3)c2)O1	CC1CC(C)C(C(=O)Nc2n[nH]c(C3CCCOC3)c2)O1	Z2003825669	['Z2003825669', '3,5-dimethyl-N-[5-(oxan-3-yl)-1H-pyrazol-3-yl]oxolane-2-carboxamide', 'Z2003825669', '3,5-dimethyl-N-[5-(oxan-3-yl)-1H-pyrazol-3-yl]oxolane-2-carboxamide', None]	293.173942	1.6203799999999997	both	enamdisc	pluskal_enamine_5009_I18_id
XJJKRJZBLVDTNP-UHFFFAOYSA-N	XJJKRJZBLVDTNP	C(#Cc1ccccc1)CNc1ccc(-n2cncn2)cc1	C(#Cc1ccccc1)CNc1ccc(-n2cncn2)cc1	AKOS033615494	['AKOS033615494', 'Z1839086081', 'N-(3-phenylprop-2-ynyl)-4-(1,2,4-triazol-1-yl)aniline', 'N-(3-phenylprop-2-yn-1-yl)-4-(1H-1,2,4-triazol-1-yl)aniline', 'AKOS033615494', 'N-(3-phenylprop-2-yn-1-yl)-4-(1H-1,2,4-triazol-1-yl)aniline', None]	274.121846	2.10557	positive	enamdisc	pluskal_enamine_5009_I19_id
ACVAWGBVBDKBNY-JTQLQIEISA-N	ACVAWGBVBDKBNY	Cc1c2ncccc2c(S(=O)(=O)NCC(O)C(=O)O)cc1	Cc1c2ncccc2c(S(=O)(=O)NC[C@H](O)C(=O)O)cc1	Z1738570218	['Z1738570218', '(2S)-2-hydroxy-3-(8-methylquinoline-5-sulfonamido)propanoic acid', 'Z1738570218', '(2S)-2-hydroxy-3-(8-methylquinoline-5-sulfonamido)propanoic acid', None]	310.062343	-0.3241200000000002	both	enamdisc	pluskal_enamine_5009_I19_id
DCPZWALNXVHDGC-UHFFFAOYSA-N	DCPZWALNXVHDGC	O=C(O)c1cc(F)c(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1	O=C(O)c1cc(F)c(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1	Z1728496844	['Z1728496844', '4-(4-cyclohexaneamidopiperidine-1-carbonyl)-3-fluorobenzoic acid', 'Z1728496844', '4-(4-cyclohexaneamidopiperidine-1-carbonyl)-3-fluorobenzoic acid', None]	376.179836	2.71558	both	enamdisc	pluskal_enamine_5009_I19_id
JOKQGBFPIZRFLU-UHFFFAOYSA-N	JOKQGBFPIZRFLU	O=C1Nc2ccccc2CC12CCNCC2	O=C1Nc2ccccc2CC12CCNCC2	1'H-Spiro[piperidine-4,3'-quinolin]-2'(4'H)-one	"[""1'H-Spiro[piperidine-4,3'-quinolin]-2'(4'H)-one"", '625829-51-8', ""1',4'-Dihydro-2'H-spiro[piperidine-4,3'-quinolin]-2'-one"", ""spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-one"", ""2',4'-dihydro-1'H-spiro[piperidine-4,3'-quinolin]-2'-one"", 'SCHEMBL2604301', 'DTXSID30719198', 'EN300-2007635', ""2',4'-dihydro-1'H-spiro[piperidine-4,3'-quinoline]-2'-one"", ""2',4'-dihydro-1'H-spiro[piperidine-4,3'-quinolin]-2'-one hydrochloride"", ""1'H-Spiro[piperidine-4,3'-quinolin]-2'(4'H)-one"", ""2',4'-dihydro-1'H-spiro[piperidine-4,3'-quinolin]-2'-one hydrochloride"", None]"	216.126263	1.1156799999999998	positive	enamdisc	pluskal_enamine_5009_I19_id
ATQQOEFQPXUTFI-UHFFFAOYSA-N	ATQQOEFQPXUTFI	CCN(C(=O)c1c(N)n(-c2ccccn2)nc1)C1CCS(=O)(=O)C1	CCN(C(=O)c1c(N)n(-c2ccccn2)nc1)C1CCS(=O)(=O)C1	Z2217857299	['Z2217857299', '5-amino-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-ethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide', 'Z2217857299', '5-amino-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-ethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide', None]	349.12086	-0.1266299999999995	positive	enamdisc	pluskal_enamine_5009_I19_id
XSVXUBSJYUABLY-UHFFFAOYSA-N	XSVXUBSJYUABLY	CC1(C(=O)O)CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)C1	CC1(C(=O)O)CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)C1	Z2443592052	['Z2443592052', '1-{2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carbonyl}-3-methylpyrrolidine-3-carboxylic acid', 'Z2443592052', '1-{2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carbonyl}-3-methylpyrrolidine-3-carboxylic acid', None]	323.148121	0.0779999999999999	both	enamdisc	pluskal_enamine_5009_I19_id
YEUMUPJHMFDLPM-UHFFFAOYSA-N	YEUMUPJHMFDLPM	O=C(NCc1nccs1)c1c(C2CC2)ncc(Br)c1	O=C(NCc1nccs1)c1c(C2CC2)ncc(Br)c1	CHEMBL4982930	['CHEMBL4982930', 'AKOS034087925', 'Z2948771954', '5-bromo-2-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide', '5-bromo-2-cyclopropyl-N-[(1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide', 'CHEMBL4982930', '5-bromo-2-cyclopropyl-N-[(1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide', None]	336.988445	2.9438700000000013	positive	enamdisc	pluskal_enamine_5009_I19_id
OFIAYJYSKCEWOV-UHFFFAOYSA-N	OFIAYJYSKCEWOV	CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1	CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1	Z973686912	['Z973686912', 'N-ethyl-2-[4-(1-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide', 'Z973686912', 'N-ethyl-2-[4-(1-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide', None]	293.185175	-0.3506099999999983	positive	enamdisc	pluskal_enamine_5009_I19_id
DIOZODKNAJEFLX-UHFFFAOYSA-N	DIOZODKNAJEFLX	Cc1nc(C(=O)N2CCC(CC(=O)O)CC2)co1	Cc1nc(C(=O)N2CCC(CC(=O)O)CC2)co1	AKOS030262679	['AKOS030262679', 'CCG-210801', 'BRD-K87958847-001-01-5', 'Z2511804104', '2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]acetic acid', 'AKOS030262679', '2-[1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]acetic acid', None]	252.111007	1.2004999999999997	positive	enamdisc	pluskal_enamine_5009_I20_id
ALBVKFZERJXDNI-UHFFFAOYSA-N	ALBVKFZERJXDNI	Cc1cc(N2CC(O)(c3cnnn3C)C2)nc(-c2ccccn2)n1	Cc1cc(N2CC(O)(c3cnnn3C)C2)nc(-c2ccccn2)n1	Z3077780644	['Z3077780644', '3-(1-methyl-1H-1,2,3-triazol-5-yl)-1-[6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]azetidin-3-ol', 'Z3077780644', '3-(1-methyl-1H-1,2,3-triazol-5-yl)-1-[6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]azetidin-3-ol', None]	323.149458	-0.1867300000000007	both	enamdisc	pluskal_enamine_5009_I20_id
GCJLMVIZXGUSBU-UHFFFAOYSA-N	GCJLMVIZXGUSBU	Cn1cc(NC(=O)c2cn3cnnc3cc2)c(C(F)(F)F)n1	Cn1cc(NC(=O)c2cn3cnnc3cc2)c(C(F)(F)F)n1	CHEMBL4933985	['CHEMBL4933985', 'AKOS033383460', 'Z1504919385', 'N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', 'CHEMBL4933985', 'N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', None]	310.078994	1.0296599999999998	both	enamdisc	pluskal_enamine_5009_I20_id
HAEZUMALANWBNR-UHFFFAOYSA-N	HAEZUMALANWBNR	CC(C)(C)NC(=O)CCS(=O)(=O)c1c(Cl)ccc(Cl)c1	CC(C)(C)NC(=O)CCS(=O)(=O)c1c(Cl)ccc(Cl)c1	Z1029072002	['Z1029072002', 'N-tert-butyl-3-(2,5-dichlorobenzenesulfonyl)propanamide', 'Z1029072002', 'N-tert-butyl-3-(2,5-dichlorobenzenesulfonyl)propanamide', None]	337.03062	2.963890000000002	both	enamdisc	pluskal_enamine_5009_I20_id
YYTXRBZBCXSPGU-UHFFFAOYSA-N	YYTXRBZBCXSPGU	COc1c(OC)cc(CCNC(=O)C(=O)NC2CC3(COC(C)C3)C2)cc1	COc1c(OC)cc(CCNC(=O)C(=O)NC2CC3(COC(C)C3)C2)cc1	Z2945526171	"['Z2945526171', ""N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-{7-methyl-6-oxaspiro[3.4]octan-2-yl}ethanediamide"", 'Z2945526171', ""N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-{7-methyl-6-oxaspiro[3.4]octan-2-yl}ethanediamide"", None]"	376.199822	0.4567700000000021	positive	enamdisc	pluskal_enamine_5009_I20_id
OFTXINAAYJHFRV-UHFFFAOYSA-N	OFTXINAAYJHFRV	CCn1nc(C(C)C)cc1C(=O)NC1CCOC(C)(C)C1	CCn1nc(C(C)C)cc1C(=O)NC1CCOC(C)(C)C1	Z1510958660	['Z1510958660', 'N-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', 'Z1510958660', 'N-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', None]	293.210327	2.604380000000001	positive	enamdisc	pluskal_enamine_5009_I20_id
JKWACARCVZUNDI-UHFFFAOYSA-N	JKWACARCVZUNDI	CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1c(C)cc(F)cc1	CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1c(C)cc(F)cc1	Z3216004914	['Z3216004914', 'N-[(ethylcarbamoyl)methyl]-2-(4-fluoro-2-methylphenyl)-2-[(2,2,2-trifluoroethyl)amino]acetamide', 'Z3216004914', 'N-[(ethylcarbamoyl)methyl]-2-(4-fluoro-2-methylphenyl)-2-[(2,2,2-trifluoroethyl)amino]acetamide', None]	349.14134	1.4699999999999995	both	enamdisc	pluskal_enamine_5009_I20_id
XUHRSFVCBGNFSD-UHFFFAOYSA-N	XUHRSFVCBGNFSD	Cc1c(F)ccc(C(=O)NC2CC(n3cncn3)C2)c1	Cc1c(F)ccc(C(=O)NC2CC(n3cncn3)C2)c1	Z3486308781	['Z3486308781', '4-fluoro-3-methyl-N-[(1r,3r)-3-(1H-1,2,4-triazol-1-yl)cyclobutyl]benzamide', 'Z3486308781', '4-fluoro-3-methyl-N-[(1r,3r)-3-(1H-1,2,4-triazol-1-yl)cyclobutyl]benzamide', None]	274.122989	1.7497	both	enamdisc	pluskal_enamine_5009_I20_id
NUNMTRHVQJFKCW-UHFFFAOYSA-N	NUNMTRHVQJFKCW	Cc1nn(Cc2ccccc2)c(NC(=O)Cn2cnc3c(cnn3C)c2=O)c1	Cc1nn(Cc2ccccc2)c(NC(=O)Cn2cnc3c(cnn3C)c2=O)c1	AKOS006797098	['AKOS006797098', 'N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-2-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetamide', 'AKOS006797098', 'N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-2-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetamide', None]	377.160023	1.30336	both	enamdisc	pluskal_enamine_5009_I21_id
IERXSDXQRPSSFP-UHFFFAOYSA-N	IERXSDXQRPSSFP	CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O	CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O	Z2953011227	['Z2953011227', '1-(5-Chloropyridin-3-yl)-3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)urea', '1-(5-chloropyridin-3-yl)-3-[2,5-dioxo-1-(propan-2-yl)pyrrolidin-3-yl]urea', 'Z2953011227', '1-(5-chloropyridin-3-yl)-3-[2,5-dioxo-1-(propan-2-yl)pyrrolidin-3-yl]urea', None]	310.083268	1.01179	both	enamdisc	pluskal_enamine_5009_I21_id
NKQZGDLUOVHCFJ-HTRCEHHLSA-N	NKQZGDLUOVHCFJ	CC1CN(C(N)=O)CC(c2nc(C3CC3)no2)O1	C[C@@H]1CN(C(N)=O)C[C@H](c2nc(C3CC3)no2)O1	2408937-76-6	"['2408937-76-6' 'EN300-7539269' 'Z2762908878'
 '(2R,6R)-2-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylmorpholine-4-carboxamide'
 'rac-(2R,6R)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylmorpholine-4-carboxamide']"	252.12224	0.6780799999999998	positive	enamdisc	pluskal_enamine_5009_I21_id
UMBVKRKIJRULBR-UHFFFAOYSA-N	UMBVKRKIJRULBR	O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2ccccc2)s1	O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2ccccc2)s1	Z730779034	['Z730779034', '5-[(2-phenylpyrrolidin-1-yl)sulfonyl]thiophene-2-carboxylic acid', 'Z730779034', '5-[(2-phenylpyrrolidin-1-yl)sulfonyl]thiophene-2-carboxylic acid', None]	337.04425	2.754670000000001	negative	enamdisc	pluskal_enamine_5009_I21_id
SLIZAJCGPKEVMP-UHFFFAOYSA-N	SLIZAJCGPKEVMP	O=C(Cc1ccccc1)N1CCCC(c2nc(-c3nccnc3)no2)C1	O=C(Cc1ccccc1)N1CCCC(c2nc(-c3nccnc3)no2)C1	Z1373680248	['Z1373680248', '2-phenyl-1-{3-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one', 'Z1373680248', '2-phenyl-1-{3-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one', None]	349.153875	1.98586	positive	enamdisc	pluskal_enamine_5009_I21_id
FUQVACOXNAEYIU-SSDOTTSWSA-N	FUQVACOXNAEYIU	COC(C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3	CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3	Z3531882085	['Z3531882085', '(2R)-N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0,3,7]trideca-1(9),2,5,7-tetraen-5-yl}-2-methoxypropanamide', 'Z3531882085', '(2R)-N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0,3,7]trideca-1(9),2,5,7-tetraen-5-yl}-2-methoxypropanamide', None]	294.067428	0.3070500000000003	positive	enamdisc	pluskal_enamine_5009_I21_id
LHCYTAXBGPMYRU-UHFFFAOYSA-N	LHCYTAXBGPMYRU	Cc1nc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)ccc1	Cc1nc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)ccc1	Z828291942	['Z828291942', 'N-(6-methylpyridin-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide', 'Z828291942', 'N-(6-methylpyridin-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide', None]	323.163377	2.07219	positive	enamdisc	pluskal_enamine_5009_I21_id
BGRZJKHWNNAOPK-UHFFFAOYSA-N	BGRZJKHWNNAOPK	O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1	O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1	AKOS034101280	"['AKOS034101280' 'Z2964720563'
 '2-(2-oxopyrrolidin-3-yl)-N-(3-phenyloxetan-3-yl)acetamide']"	274.131742	0.4997899999999999	positive	enamdisc	pluskal_enamine_5009_I21_id
PNLYRFCYSJDWSN-UHFFFAOYSA-N	PNLYRFCYSJDWSN	CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1	CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1	Z1000262522	['Z1000262522', '1-ethyl-3-methyl-N-{3-[(pyridin-2-yl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide', 'Z1000262522', '1-ethyl-3-methyl-N-{3-[(pyridin-2-yl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide', None]	349.153875	2.18567	both	enamdisc	pluskal_enamine_5009_I22_id
DTEGDRQQRPVGMU-UHFFFAOYSA-N	DTEGDRQQRPVGMU	CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O	CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O	AKOS033791034	"['AKOS033791034' 'Z2188094477'
 '4-ethyl-5-[3-(2-methoxyethyl)morpholine-4-carbonyl]-2-methyl-1H-pyrrole-3-carboxamide']"	323.184506	0.6430800000000012	both	enamdisc	pluskal_enamine_5009_I22_id
KCDYIIMJTIJGME-UHFFFAOYSA-N	KCDYIIMJTIJGME	Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1	Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1	AKOS011918994	['AKOS011918994', 'Z993892184', '2-{1-[2-(furan-2-yl)-5-methyl-1,3-thiazol-4-yl]-N-methylformamido}propanoic acid', 'AKOS011918994', '2-{1-[2-(furan-2-yl)-5-methyl-1,3-thiazol-4-yl]-N-methylformamido}propanoic acid', None]	294.067428	1.7671800000000002	both	enamdisc	pluskal_enamine_5009_I22_id
DNSDODCCHYJGAJ-UHFFFAOYSA-N	DNSDODCCHYJGAJ	CC1(Cn2cc(C(=O)NC3COC3)nn2)COC1	CC1(Cn2cc(C(=O)NC3COC3)nn2)COC1	Z2783997367	['Z2783997367', '1-[(3-methyloxetan-3-yl)methyl]-N-(oxetan-3-yl)-1H-1,2,3-triazole-4-carboxamide', 'Z2783997367', '1-[(3-methyloxetan-3-yl)methyl]-N-(oxetan-3-yl)-1H-1,2,3-triazole-4-carboxamide', None]	252.12224	-0.6115099999999996	positive	enamdisc	pluskal_enamine_5009_I22_id
QDJDXFNNOYQKJJ-UHFFFAOYSA-N	QDJDXFNNOYQKJJ	CC(C)NC(=O)c1nnc(N2CCC(Oc3ccccc3Cl)CC2)n1C	CC(C)NC(=O)c1nnc(N2CCC(Oc3ccccc3Cl)CC2)n1C	Z2007568324	['Z2007568324', '5-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methyl-N-(propan-2-yl)-4H-1,2,4-triazole-3-carboxamide', 'Z2007568324', '5-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methyl-N-(propan-2-yl)-4H-1,2,4-triazole-3-carboxamide', None]	377.161853	1.7567700000000002	positive	enamdisc	pluskal_enamine_5009_I22_id
JILRUCJPZKADOZ-UHFFFAOYSA-N	JILRUCJPZKADOZ	Cc1c(S(=O)(=O)Nc2ccc(CCCC(=O)O)cc2)n(C)nc1	Cc1c(S(=O)(=O)Nc2ccc(CCCC(=O)O)cc2)n(C)nc1	Z2066020392	['Z2066020392', '4-[4-(1,4-dimethyl-1H-pyrazole-5-sulfonamido)phenyl]butanoic acid', 'Z2066020392', '4-[4-(1,4-dimethyl-1H-pyrazole-5-sulfonamido)phenyl]butanoic acid', None]	337.109627	1.33858	both	enamdisc	pluskal_enamine_5009_I22_id
SOZKXYHVGLUENL-UHFFFAOYSA-N	SOZKXYHVGLUENL	O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1	O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1	Z1028461040	['Z1028461040', '1-[(oxan-4-yl)methyl]-3-(1-phenylcyclopropyl)urea', 'Z1028461040', '1-[(oxan-4-yl)methyl]-3-(1-phenylcyclopropyl)urea', None]	274.168128	2.3467900000000004	positive	enamdisc	pluskal_enamine_5009_I22_id
KOJDZERSAHCTCA-UHFFFAOYSA-N	KOJDZERSAHCTCA	COC(=O)c1csc(NC(=O)C2(C)CCN(C(C)=O)C2)c1	COC(=O)c1csc(NC(=O)C2(C)CCN(C(C)=O)C2)c1	Z1420520935	['Z1420520935', 'methyl 5-(1-acetyl-3-methylpyrrolidine-3-amido)thiophene-3-carboxylate', 'Z1420520935', 'methyl 5-(1-acetyl-3-methylpyrrolidine-3-amido)thiophene-3-carboxylate', None]	310.098728	1.29638	both	enamdisc	pluskal_enamine_5009_I22_id
VVAQAIFNRCYXCY-UHFFFAOYSA-N	VVAQAIFNRCYXCY	CC1(C(=O)NS(=O)(=O)c2cccs2)CCOC1	CC1(C(=O)NS(=O)(=O)c2cccs2)CCOC1	3-methyl-N-(thiophene-2-sulfonyl)oxolane-3-carboxamide	['3-methyl-N-(thiophene-2-sulfonyl)oxolane-3-carboxamide']	275.0286	0.8715899999999999	negative	enamdisc	pluskal_enamine_5009_J3_id
GIKWRZAZLXWQJQ-UHFFFAOYSA-N	GIKWRZAZLXWQJQ	O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1	O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1	N-[2-(trifluoromethyl)phenyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carboxamide	['N-[2-(trifluoromethyl)phenyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carboxamide']	310.104146	2.4595700000000003	both	enamdisc	pluskal_enamine_5009_J3_id
CQBBADQUWXNRHL-UHFFFAOYSA-N	CQBBADQUWXNRHL	CN(C(=O)c1nn(Cc2ccccc2)c(=O)cc1)c1ccc(F)cc1	CN(C(=O)c1nn(Cc2ccccc2)c(=O)cc1)c1ccc(F)cc1	Z738787112	['Z738787112', '1-benzyl-N-(4-fluorophenyl)-N-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide', 'Z738787112', '1-benzyl-N-(4-fluorophenyl)-N-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide', None]	337.122655	3.117160000000002	positive	enamdisc	pluskal_enamine_5009_J3_id
IIBQACGJBOCYJL-UHFFFAOYSA-N	IIBQACGJBOCYJL	O=C1Cc2c(ccc(CCCC(=O)Nc3ccccc3N3CCCC3=O)c2)N1	O=C1Cc2c(ccc(CCCC(=O)Nc3ccccc3N3CCCC3=O)c2)N1	Z1127829358	['Z1127829358', '4-(2-oxo-2,3-dihydro-1H-indol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]butanamide', 'Z1127829358', '4-(2-oxo-2,3-dihydro-1H-indol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]butanamide', None]	377.173942	2.01815	both	enamdisc	pluskal_enamine_5009_J3_id
QVCSXJDTPKNDIX-UHFFFAOYSA-N	QVCSXJDTPKNDIX	CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1	CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1	AKOS033794467	['AKOS033794467', 'Z2194318455', 'N-[dimethyl(oxo)-lambda6-sulfanylidene]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide', 'N-[dimethyl(oxo)-lambda6-sulfanylidene]-4-(2-methylcyclopropaneamido)benzamide', 'AKOS033794467', 'N-[dimethyl(oxo)-lambda6-sulfanylidene]-4-(2-methylcyclopropaneamido)benzamide', None]	294.103813	1.71358	both	enamdisc	pluskal_enamine_5009_J3_id
SSVJNCASCKBAOR-UHFFFAOYSA-N	SSVJNCASCKBAOR	COC(=O)C(NC(=O)C(C)CN)C(C)C	COC(=O)C(NC(=O)C(C)CN)C(C)C	AKOS011963716	['AKOS011963716', 'methyl 2-(3-amino-2-methylpropanamido)-3-methylbutanoate hydrochloride', 'AKOS011963716', 'methyl 2-(3-amino-2-methylpropanamido)-3-methylbutanoate hydrochloride', None]	216.147392	-0.1049999999999995	positive	enamdisc	pluskal_enamine_5009_J3_id
IZUVBJRHITYXFU-UHFFFAOYSA-N	IZUVBJRHITYXFU	CC(C)(N)C(=O)NCC1(Cc2cc(Br)ccc2)CC1	CC(C)(N)C(=O)NCC1(Cc2cc(Br)ccc2)CC1	Z3007692089	['Z3007692089', '2-amino-N-({1-[(3-bromophenyl)methyl]cyclopropyl}methyl)-2-methylpropanamide', 'Z3007692089', '2-amino-N-({1-[(3-bromophenyl)methyl]cyclopropyl}methyl)-2-methylpropanamide', None]	324.083725	2.570590000000001	positive	enamdisc	pluskal_enamine_5009_J3_id
CCTUZIQJORMDAM-UHFFFAOYSA-N	CCTUZIQJORMDAM	O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1	O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1	Z2851966347	['Z2851966347', '2-(1-Phenylpyrazolo[3,4-d]pyrimidin-4-yl)-2,5,8-triazaspiro[3.6]decan-9-one', '2-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,5,8-triazaspiro[3.6]decan-9-one', 'Z2851966347', '2-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,5,8-triazaspiro[3.6]decan-9-one', None]	349.165108	-0.5152399999999988	positive	enamdisc	pluskal_enamine_5009_J3_id
BPSHFWCPQSBWLH-UHFFFAOYSA-N	BPSHFWCPQSBWLH	Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1	Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1	Z1692501623	['Z1692501623', 'N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine', 'N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine', 'Z1692501623', 'N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine', None]	310.115379	1.4319599999999997	both	enamdisc	pluskal_enamine_5009_J4_id
UOGCMRZJQKHCFV-ZETCQYMHSA-N	UOGCMRZJQKHCFV	CCn1cc(S(=O)(=O)N(C)C(C)C(=O)O)nc1C	CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C	(2S)-2-(N-methyl-1-ethyl-2-methyl-1H-imidazole-4-sulfonamido)propanoic acid	['(2S)-2-(N-methyl-1-ethyl-2-methyl-1H-imidazole-4-sulfonamido)propanoic acid']	275.093977	0.1422999999999998	both	enamdisc	pluskal_enamine_5009_J4_id
BTQCQOSAOMJNGB-UHFFFAOYSA-N	BTQCQOSAOMJNGB	Cn1ncc2c1CCCN(C(=O)c1c(C(F)(F)F)cccn1)C2	Cn1ncc2c1CCCN(C(=O)c1c(C(F)(F)F)cccn1)C2	Z2334882456	['Z2334882456', '2-{1-methyl-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepine-5-carbonyl}-3-(trifluoromethyl)pyridine', 'Z2334882456', '2-{1-methyl-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepine-5-carbonyl}-3-(trifluoromethyl)pyridine', None]	324.119796	2.20366	positive	enamdisc	pluskal_enamine_5009_J4_id
BGKQRNDOASSEHT-UHFFFAOYSA-N	BGKQRNDOASSEHT	COc1c(C)ccc(-c2noc(C3NCCOc4ccccc43)n2)c1	COc1c(C)ccc(-c2noc(C3NCCOc4ccccc43)n2)c1	Z2997890030	['Z2997890030', '5-[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine', 'Z2997890030', '5-[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine', None]	337.142641	1.6560499999999998	positive	enamdisc	pluskal_enamine_5009_J4_id
VOYNEWBMODUKJN-UHFFFAOYSA-N	VOYNEWBMODUKJN	Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1	Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1	Z509405782	['Z509405782', '1,3,6-trimethyl-N-[1-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'Z509405782', '1,3,6-trimethyl-N-[1-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	377.185175	1.87826	both	enamdisc	pluskal_enamine_5009_J4_id
CBHYOTRUJPQKKD-UHFFFAOYSA-N	CBHYOTRUJPQKKD	COc1c(F)cc(C(=O)NCC2(CN)CC2)cc1	COc1c(F)cc(C(=O)NCC2(CN)CC2)cc1	Z1496214479	['Z1496214479', 'N-{[1-(aminomethyl)cyclopropyl]methyl}-3-fluoro-4-methoxybenzamide', 'Z1496214479', 'N-{[1-(aminomethyl)cyclopropyl]methyl}-3-fluoro-4-methoxybenzamide', None]	252.127406	0.7858799999999998	positive	enamdisc	pluskal_enamine_5009_J4_id
LPZSUEPULNDZJZ-UHFFFAOYSA-N	LPZSUEPULNDZJZ	COC(=O)CCNC(=O)C1CCN(c2ccccc2F)C1	COC(=O)CCNC(=O)C1CCN(c2ccccc2F)C1	Z2169798015	['Z2169798015', 'methyl 3-{[1-(2-fluorophenyl)pyrrolidin-3-yl]formamido}propanoate', 'Z2169798015', 'methyl 3-{[1-(2-fluorophenyl)pyrrolidin-3-yl]formamido}propanoate', None]	294.137971	0.9506900000000004	positive	enamdisc	pluskal_enamine_5009_J4_id
AGALMVGEDNQROF-UHFFFAOYSA-N	AGALMVGEDNQROF	Cc1ccc(C(C)N(C)C(=O)NCc2noc(-c3ccccc3)c2)cc1	Cc1ccc(C(C)N(C)C(=O)NCc2noc(-c3ccccc3)c2)cc1	Z1032706186	['Z1032706186', '1-methyl-1-[1-(4-methylphenyl)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea', 'Z1032706186', '1-methyl-1-[1-(4-methylphenyl)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea', None]	349.179027	4.008470000000003	positive	enamdisc	pluskal_enamine_5009_J4_id
JDTOZVKKQALOMY-UHFFFAOYSA-N	JDTOZVKKQALOMY	CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1	CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1	Z1541126490	['Z1541126490', 'N-(4-ethyloxan-4-yl)-2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetamide', 'Z1541126490', 'N-(4-ethyloxan-4-yl)-2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetamide', None]	294.157957	1.3204899999999995	both	enamdisc	pluskal_enamine_5009_J5_id
DYOXCRWWYCZYJV-AKJUYKBHSA-N	DYOXCRWWYCZYJV	CC1CC(NS(=O)(=O)c2cccc(N3CC4COCC4C3)n2)C1	CC1CC(NS(=O)(=O)c2cccc(N3C[C@H]4COC[C@H]4C3)n2)C1	AKOS034825622	['AKOS034825622', 'Z3074709782', '6-[(3aR,6aS)-hexahydro-1H-furo[3,4-c]pyrrol-5-yl]-N-(3-methylcyclobutyl)pyridine-2-sulfonamide', 'AKOS034825622', '6-[(3aR,6aS)-hexahydro-1H-furo[3,4-c]pyrrol-5-yl]-N-(3-methylcyclobutyl)pyridine-2-sulfonamide', None]	337.146013	0.7523799999999994	positive	enamdisc	pluskal_enamine_5009_J5_id
KZWPWCOXOIPMCB-UHFFFAOYSA-N	KZWPWCOXOIPMCB	Cc1c(NC(=O)C2(C(=O)O)CC2)cc(Cc2ccccn2)cc1	Cc1c(NC(=O)C2(C(=O)O)CC2)cc(Cc2ccccn2)cc1	Z2295704060	['Z2295704060', '1-({2-methyl-5-[(pyridin-2-yl)methyl]phenyl}carbamoyl)cyclopropane-1-carboxylic acid', 'Z2295704060', '1-({2-methyl-5-[(pyridin-2-yl)methyl]phenyl}carbamoyl)cyclopropane-1-carboxylic acid', None]	310.131742	2.23938	both	enamdisc	pluskal_enamine_5009_J5_id
KMVQHHSSDWNARQ-UHFFFAOYSA-N	KMVQHHSSDWNARQ	CC1CN(C(=O)CSc2nc3ccccc3n2C)C1	CC1CN(C(=O)CSc2nc3ccccc3n2C)C1	Z2014371010	['Z2014371010', '2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-(3-methylazetidin-1-yl)ethan-1-one', 'Z2014371010', '2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-(3-methylazetidin-1-yl)ethan-1-one', None]	275.109233	1.6072699999999998	positive	enamdisc	pluskal_enamine_5009_J5_id
GGFQFUFHXUYBES-UHFFFAOYSA-N	GGFQFUFHXUYBES	Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1	Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1	AKOS033003437	['AKOS033003437', '1-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine', 'AKOS033003437', '1-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine', None]	349.19026	2.837580000000001	both	enamdisc	pluskal_enamine_5009_J5_id
OXSQIZFPLJTKTP-UHFFFAOYSA-N	OXSQIZFPLJTKTP	COCC1CCN(C(=O)CCc2nocc2)CC1	COCC1CCN(C(=O)CCc2nocc2)CC1	AKOS033960352	"['AKOS033960352' 'Z2629179786'
 '1-[4-(Methoxymethyl)piperidin-1-yl]-3-(1,2-oxazol-3-yl)propan-1-one']"	252.147392	1.43749	positive	enamdisc	pluskal_enamine_5009_J5_id
XRMWPBPUQCTXLS-UHFFFAOYSA-N	XRMWPBPUQCTXLS	Cn1cc(C(=O)NCc2ccc(C(N)=O)cc2)c(-c2cocc2)n1	Cn1cc(C(=O)NCc2ccc(C(N)=O)cc2)c(-c2cocc2)n1	Z1926219800	['Z1926219800', 'N-[(4-carbamoylphenyl)methyl]-3-(furan-3-yl)-1-methyl-1H-pyrazole-4-carboxamide', 'Z1926219800', 'N-[(4-carbamoylphenyl)methyl]-3-(furan-3-yl)-1-methyl-1H-pyrazole-4-carboxamide', None]	324.12224	1.16485	both	enamdisc	pluskal_enamine_5009_J5_id
VXRCOJZJVALNJI-UHFFFAOYSA-N	VXRCOJZJVALNJI	CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1	CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1	AKOS034614702	['AKOS034614702', 'Z826347888', 'N-[(6-imidazol-1-ylpyridin-3-yl)methyl]-2-methyl-6-phenylmorpholine-4-carboxamide', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methyl-6-phenylmorpholine-4-carboxamide', 'AKOS034614702', 'N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methyl-6-phenylmorpholine-4-carboxamide', None]	377.185175	2.639470000000001	both	enamdisc	pluskal_enamine_5009_J5_id
OPZINLMMUZXVCC-UHFFFAOYSA-N	OPZINLMMUZXVCC	CCc1nc2ccccc2c(N2CCC(n3cc(C(=O)O)nn3)C2)c1	CCc1nc2ccccc2c(N2CCC(n3cc(C(=O)O)nn3)C2)c1	Z2396013452	['Z2396013452', '1-[1-(2-ethylquinolin-4-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', 'Z2396013452', '1-[1-(2-ethylquinolin-4-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', None]	337.153875	1.6198499999999998	positive	enamdisc	pluskal_enamine_5009_J6_id
GCGZLTXVYYUJPL-UHFFFAOYSA-N	GCGZLTXVYYUJPL	O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1	O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1	1-(4-fluorophenyl)-4-(1H-1,2,3-triazole-4-carbonyl)piperazine	['1-(4-fluorophenyl)-4-(1H-1,2,3-triazole-4-carbonyl)piperazine']	275.118238	0.4708799999999997	both	enamdisc	pluskal_enamine_5009_J6_id
JBMHPTFXQWLVFK-UHFFFAOYSA-N	JBMHPTFXQWLVFK	Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1	Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1	Z2975188674	['Z2975188674', '4-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z2975188674', '4-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	310.154209	0.93676	positive	enamdisc	pluskal_enamine_5009_J6_id
IYJSZZYGBALVMJ-UHFFFAOYSA-N	IYJSZZYGBALVMJ	NC(Cc1c2ccccc2n[nH]1)C(=O)NCc1c2CCCNc2ccc1	NC(Cc1c2ccccc2n[nH]1)C(=O)NCc1c2CCCNc2ccc1	Z3550351166	['Z3550351166', '2-amino-3-(1H-indazol-3-yl)-N-[(1,2,3,4-tetrahydroquinolin-5-yl)methyl]propanamide', 'Z3550351166', '2-amino-3-(1H-indazol-3-yl)-N-[(1,2,3,4-tetrahydroquinolin-5-yl)methyl]propanamide', None]	349.19026	1.1340399999999995	both	enamdisc	pluskal_enamine_5009_J6_id
ASYHZHQIQRSGAP-UHFFFAOYSA-N	ASYHZHQIQRSGAP	Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1nc(C)ncc1)C2=O	Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1nc(C)ncc1)C2=O	Z1227934264	['Z1227934264', '2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(2-methylpyrimidin-4-yl)propanamide', 'Z1227934264', '2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(2-methylpyrimidin-4-yl)propanamide', None]	324.12224	1.11719	both	enamdisc	pluskal_enamine_5009_J6_id
PTLSFDSNEJEMSC-UHFFFAOYSA-N	PTLSFDSNEJEMSC	COc1c(C)ncnc1N1CCN(CCO)CC1	COc1c(C)ncnc1N1CCN(CCO)CC1	AKOS033931006	['AKOS033931006', 'Z2505489825', '2-[4-(5-Methoxy-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanol', '2-[4-(5-methoxy-6-methylpyrimidin-4-yl)piperazin-1-yl]ethan-1-ol', 'AKOS033931006', '2-[4-(5-methoxy-6-methylpyrimidin-4-yl)piperazin-1-yl]ethan-1-ol', None]	252.158626	-0.9898099999999987	positive	enamdisc	pluskal_enamine_5009_J6_id
AURFFBBXAWQDDG-UHFFFAOYSA-N	AURFFBBXAWQDDG	CN(C)C(=O)CCNC(=O)Nc1noc2c1CCCCC2	CN(C)C(=O)CCNC(=O)Nc1noc2c1CCCCC2	Z2760365183	['Z2760365183', '3-[({4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazol-3-yl}carbamoyl)amino]-N,N-dimethylpropanamide', 'Z2760365183', '3-[({4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazol-3-yl}carbamoyl)amino]-N,N-dimethylpropanamide', None]	294.169191	1.0532699999999997	positive	enamdisc	pluskal_enamine_5009_J6_id
OQNPFLKOJNOGFP-UHFFFAOYSA-N	OQNPFLKOJNOGFP	O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21	O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21	Z1529386613	['Z1529386613', '2-(1H-1,3-benzodiazol-1-yl)-N-[2-(hydroxymethyl)cycloheptyl]-2-phenylacetamide', 'Z1529386613', '2-(1H-1,3-benzodiazol-1-yl)-N-[2-(hydroxymethyl)cycloheptyl]-2-phenylacetamide', None]	377.210327	3.1999700000000013	both	enamdisc	pluskal_enamine_5009_J6_id
UYELKZMLKSEEIQ-UHFFFAOYSA-N	UYELKZMLKSEEIQ	O=C(CN1CCN(C(=O)Nc2ncc(F)cc2)CC1)N1CCCCC1	O=C(CN1CCN(C(=O)Nc2ncc(F)cc2)CC1)N1CCCCC1	Z1665420643	['Z1665420643', 'N-(5-fluoropyridin-2-yl)-4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazine-1-carboxamide', 'Z1665420643', 'N-(5-fluoropyridin-2-yl)-4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazine-1-carboxamide', None]	349.191403	1.0020899999999993	positive	enamdisc	pluskal_enamine_5009_J7_id
WUCYQCXQHBARKM-UHFFFAOYSA-N	WUCYQCXQHBARKM	O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2c1cn[nH]2	O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2c1cn[nH]2	Z2093495553	['Z2093495553', '6-{7-oxa-2-azaspiro[4.5]decan-2-yl}-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z2093495553', '6-{7-oxa-2-azaspiro[4.5]decan-2-yl}-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one', None]	275.138225	0.74396	both	enamdisc	pluskal_enamine_5009_J7_id
ZBFSFMMBDDFCDF-UHFFFAOYSA-N	ZBFSFMMBDDFCDF	CC(C)C(Oc1ccc(Br)cc1)c1noc(Cn2cnnn2)n1	CC(C)C(Oc1ccc(Br)cc1)c1noc(Cn2cnnn2)n1	Z2068577662	['Z2068577662', '1-({3-[1-(4-bromophenoxy)-2-methylpropyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,2,3,4-tetrazole', 'Z2068577662', '1-({3-[1-(4-bromophenoxy)-2-methylpropyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,2,3,4-tetrazole', None]	378.043986	2.0711699999999995	negative	enamdisc	pluskal_enamine_5009_J7_id
PRAJXUVNQJFNTQ-UHFFFAOYSA-N	PRAJXUVNQJFNTQ	O=C1CC2(CCCN(c3nccc(Oc4ccccc4)n3)C2)CN1	O=C1CC2(CCCN(c3nccc(Oc4ccccc4)n3)C2)CN1	7-(4-phenoxypyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-3-one	['7-(4-phenoxypyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-3-one']	324.158626	1.06997	positive	enamdisc	pluskal_enamine_5009_J7_id
AYOYOOVAJYFGSD-UHFFFAOYSA-N	AYOYOOVAJYFGSD	Cn1nc(C2CCCOC2)cc1NC(=O)N1CCCCO1	Cn1nc(C2CCCOC2)cc1NC(=O)N1CCCCO1	N-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-1,2-oxazinane-2-carboxamide	['N-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-1,2-oxazinane-2-carboxamide']	294.169191	1.4380799999999996	positive	enamdisc	pluskal_enamine_5009_J7_id
WLMOMBFPIKDPGU-UHFFFAOYSA-N	WLMOMBFPIKDPGU	Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1	Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1	AKOS033384008	['AKOS033384008', 'Z1505757587', '3-methyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyridazine', 'AKOS033384008', '3-methyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyridazine', None]	310.179361	1.62139	positive	enamdisc	pluskal_enamine_5009_J7_id
MRDGSDLNNXSALK-UHFFFAOYSA-N	MRDGSDLNNXSALK	NC1CCCC(C(=O)N2C3CCC2CC(O)C3)C1	NC1CCCC(C(=O)N2C3CCC2CC(O)C3)C1	AKOS006256068	['AKOS006256068', 'Z1154731857', '(3-aminocyclohexyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone', '8-(3-aminocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-ol', 'AKOS006256068', '8-(3-aminocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-ol', None]	252.183778	1.018199999999999	positive	enamdisc	pluskal_enamine_5009_J7_id
ZEVKIAKUPRJPCY-UHFFFAOYSA-N	ZEVKIAKUPRJPCY	CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1	CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1	Z750847706	['Z750847706', '4-acetyl-N-[3-methyl-1-(thiophen-2-yl)butyl]-1,4-diazepane-1-carboxamide', 'Z750847706', '4-acetyl-N-[3-methyl-1-(thiophen-2-yl)butyl]-1,4-diazepane-1-carboxamide', None]	337.182398	3.0443900000000017	both	enamdisc	pluskal_enamine_5009_J7_id
ZFXUPFRUACMPQH-UHFFFAOYSA-N	ZFXUPFRUACMPQH	CC(CN1CCOCC1)NC(=O)N1CCCC1Cc1ccc(F)cc1	CC(CN1CCOCC1)NC(=O)N1CCCC1Cc1ccc(F)cc1	CHEMBL5000569	['CHEMBL5000569', 'AKOS034567954', 'Z747592200', '2-[(4-fluorophenyl)methyl]-N-(1-morpholin-4-ylpropan-2-yl)pyrrolidine-1-carboxamide', '2-[(4-fluorophenyl)methyl]-N-[1-(morpholin-4-yl)propan-2-yl]pyrrolidine-1-carboxamide', 'CHEMBL5000569', '2-[(4-fluorophenyl)methyl]-N-[1-(morpholin-4-yl)propan-2-yl]pyrrolidine-1-carboxamide', None]	349.216555	2.20819	positive	enamdisc	pluskal_enamine_5009_J8_id
GTVQNHYXCWANDN-UHFFFAOYSA-N	GTVQNHYXCWANDN	COc1cccc(CNC(=O)c2c(Cl)cncc2Cl)n1	COc1cccc(CNC(=O)c2c(Cl)cncc2Cl)n1	AKOS033806623	['AKOS033806623', 'Z2219501544', '3,5-dichloro-N-[(6-methoxypyridin-2-yl)methyl]pyridine-4-carboxamide', 'AKOS033806623', '3,5-dichloro-N-[(6-methoxypyridin-2-yl)methyl]pyridine-4-carboxamide', None]	311.022832	2.15017	positive	enamdisc	pluskal_enamine_5009_J8_id
PNXDXIXSXHYIDP-UHFFFAOYSA-N	PNXDXIXSXHYIDP	CN(C)c1cc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)ccc1	CN(C)c1cc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)ccc1	Z2025647415	['Z2025647415', '1-{1-[3-(dimethylamino)benzenesulfonyl]piperidin-3-yl}-1H-pyrazole-4-carboxylic acid', 'Z2025647415', '1-{1-[3-(dimethylamino)benzenesulfonyl]piperidin-3-yl}-1H-pyrazole-4-carboxylic acid', None]	378.136176	1.12977	both	enamdisc	pluskal_enamine_5009_J8_id
XTHSVUOWDCZHOT-UHFFFAOYSA-N	XTHSVUOWDCZHOT	COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1	COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1	Z1148741004	['Z1148741004', '(3-Methoxythiophen-2-yl)-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]methanone', '1-(3-methoxythiophene-2-carbonyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine', 'Z1148741004', '1-(3-methoxythiophene-2-carbonyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine', None]	337.182398	1.4816799999999992	positive	enamdisc	pluskal_enamine_5009_J8_id
LZKFBFNVDKRHMH-UHFFFAOYSA-N	LZKFBFNVDKRHMH	CNC(=O)c1n[nH]c2c1cc(Br)cc2	CNC(=O)c1n[nH]c2c1cc(Br)cc2	5-bromo-N-methyl-1H-indazole-3-carboxamide	"['5-bromo-N-methyl-1H-indazole-3-carboxamide'
 '5-bromanyl-N-methyl-1H-indazole-3-carboxamide' '7RI' '5-bromo-N-methyl-'
 'SCHEMBL13386937' 'LZKFBFNVDKRHMH-UHFFFAOYSA-N' 'AKOS033132413'
 'Z1171742721']"	252.985074	1.20187	negative	enamdisc	pluskal_enamine_5009_J8_id
PVPIRIIKHZLCMI-UHFFFAOYSA-N	PVPIRIIKHZLCMI	O=C(c1c2OCCCn2nc1)N1CCN(C2CC2)c2ccccc21	O=C(c1c2OCCCn2nc1)N1CCN(C2CC2)c2ccccc21	AKOS033807097	['AKOS033807097', 'Z2224705258', '(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone', '1-cyclopropyl-4-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carbonyl}-1,2,3,4-tetrahydroquinoxaline', 'AKOS033807097', '1-cyclopropyl-4-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carbonyl}-1,2,3,4-tetrahydroquinoxaline', None]	324.158626	1.0164599999999997	positive	enamdisc	pluskal_enamine_5009_J8_id
BGCPOZIXSJQHLW-UHFFFAOYSA-N	BGCPOZIXSJQHLW	CC1(C)CCC(CNc2c3cc(F)ccc3ncn2)O1	CC1(C)CCC(CNc2c3cc(F)ccc3ncn2)O1	Z1744120149	"['Z1744120149'
 'N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroquinazolin-4-amine']"	275.14339	2.32937	positive	enamdisc	pluskal_enamine_5009_J8_id
IHAQNXZVQMAPFF-UHFFFAOYSA-N	IHAQNXZVQMAPFF	CN(CCC(=O)O)S(=O)(=O)c1c(F)cc(Cl)cc1	CN(CCC(=O)O)S(=O)(=O)c1c(F)cc(Cl)cc1	AKOS010217015	['AKOS010217015', 'Z715840414', '3-(N-methyl-4-chloro-2-fluorobenzenesulfonamido)propanoic acid', 'AKOS010217015', '3-(N-methyl-4-chloro-2-fluorobenzenesulfonamido)propanoic acid', None]	295.008135	1.46629	negative	enamdisc	pluskal_enamine_5009_J8_id
FHHQKTZBCODKEU-UHFFFAOYSA-N	FHHQKTZBCODKEU	CN(CC1COCCO1)c1cc(-c2ccccc2)nc2ccnn12	CN(CC1COCCO1)c1cc(-c2ccccc2)nc2ccnn12	N-[(1,4-dioxan-2-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine	['N-[(1,4-dioxan-2-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine']	324.158626	1.27306	positive	enamdisc	pluskal_enamine_5009_J9_id
CTIAAZMMIGYKSQ-UHFFFAOYSA-N	CTIAAZMMIGYKSQ	CC(NS(=O)(=O)c1cc2c(cc1)n(C(C)C)nc2)C(=O)O	CC(NS(=O)(=O)c1cc2c(cc1)n(C(C)C)nc2)C(=O)O	AKOS026060551	['AKOS026060551', 'Z1531953785', '2-[1-(propan-2-yl)-1H-indazole-5-sulfonamido]propanoic acid', 'AKOS026060551', '2-[1-(propan-2-yl)-1H-indazole-5-sulfonamido]propanoic acid', None]	311.093977	0.8321700000000003	both	enamdisc	pluskal_enamine_5009_J9_id
TUZRKETZXNMRCF-UHFFFAOYSA-N	TUZRKETZXNMRCF	O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1	O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1	1-(4-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid	"['1-(4-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid' '96449-92-2'
 '1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid'
 'CHEMBL188253' 'MFCD00084925' 'Maybridge1_007284'
 '4-Carboxy-1-(4-Chlorobenzyl)Pyrrolidin-2-One' 'Oprea1_491656'
 'SCHEMBL4740663' 'HMS562D02' 'DTXSID00372299'
 'TUZRKETZXNMRCF-UHFFFAOYSA-N' 'BDBM50154219' 'AKOS000346536'
 'AKOS016045148' 'BS-4679' 'CS-0207312' 'EN300-302594' 'F11096' 'A845594'
 'F6660-4512' 'Z274780534'
 '1-(4-Chloro-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid'
 '1-(4-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid, AldrichCPR'
 '1-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxylic acid']"	253.050571	1.71839	both	enamdisc	pluskal_enamine_5009_J9_id
MVIDUPMLAIXLMI-UHFFFAOYSA-N	MVIDUPMLAIXLMI	O=C(C1CC12CCNCC2)N1CCn2c(nnc2-c2ccccc2)C1	O=C(C1CC12CCNCC2)N1CCn2c(nnc2-c2ccccc2)C1	Z2438412567	['Z2438412567', '1-{3-phenyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-6-azaspiro[2.5]octane', 'Z2438412567', '1-{3-phenyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-6-azaspiro[2.5]octane', None]	337.19026	1.2422699999999998	positive	enamdisc	pluskal_enamine_5009_J9_id
HARPGQXIYNGKBK-UHFFFAOYSA-N	HARPGQXIYNGKBK	Cc1nc(CN2CCN(c3nnc(C(=O)Nc4ccccc4)cc3)CC2)n[nH]1	Cc1nc(CN2CCN(c3nnc(C(=O)Nc4ccccc4)cc3)CC2)n[nH]1	AKOS033449639	['AKOS033449639', 'Z1590664630', '6-{4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-N-phenylpyridazine-3-carboxamide', 'AKOS033449639', '6-{4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-N-phenylpyridazine-3-carboxamide', None]	378.191657	0.5522700000000005	both	enamdisc	pluskal_enamine_5009_J9_id
ZSPWASBCHHFCSE-UHFFFAOYSA-N	ZSPWASBCHHFCSE	Cc1c(F)cc(-c2noc(CCC3CCNC3)n2)cc1	Cc1c(F)cc(-c2noc(CCC3CCNC3)n2)cc1	AKOS020298582	['AKOS020298582', 'Z1470846262', '3-(3-Fluoro-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole', '3-(3-fluoro-4-methylphenyl)-5-[2-(pyrrolidin-3-yl)ethyl]-1,2,4-oxadiazole', 'AKOS020298582', '3-(3-fluoro-4-methylphenyl)-5-[2-(pyrrolidin-3-yl)ethyl]-1,2,4-oxadiazole', None]	275.14339	2.2367799999999995	positive	enamdisc	pluskal_enamine_5009_J9_id
BZBJCNGGFLEQSZ-UHFFFAOYSA-N	BZBJCNGGFLEQSZ	Cc1c(C)cc(S(=O)(=O)NC2C=CC(C(=O)O)C2)cc1	Cc1c(C)cc(S(=O)(=O)NC2C=CC(C(=O)O)C2)cc1	AKOS017768406	['AKOS017768406', 'Z1316667732', '4-(3,4-dimethylbenzenesulfonamido)cyclopent-2-ene-1-carboxylic acid', 'AKOS017768406', '4-(3,4-dimethylbenzenesulfonamido)cyclopent-2-ene-1-carboxylic acid', None]	295.087829	1.3936099999999998	both	enamdisc	pluskal_enamine_5009_J9_id
PAIGCANFPIWJNK-UHFFFAOYSA-N	PAIGCANFPIWJNK	CC1CC2(CO1)CC(NC(=O)C(=O)NCCc1cc(Cl)ccc1)C2	CC1CC2(CO1)CC(NC(=O)C(=O)NCCc1cc(Cl)ccc1)C2	Z2945680351	"['Z2945680351', ""N'-[2-(3-chlorophenyl)ethyl]-N-{7-methyl-6-oxaspiro[3.4]octan-2-yl}ethanediamide"", 'Z2945680351', ""N'-[2-(3-chlorophenyl)ethyl]-N-{7-methyl-6-oxaspiro[3.4]octan-2-yl}ethanediamide"", None]"	350.13972	2.01779	missing	enamdisc	pluskal_enamine_5009_J9_id
ZQGNANWQSBNFPW-UHFFFAOYSA-N	ZQGNANWQSBNFPW	COCCN(Cc1ccco1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1	COCCN(Cc1ccco1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1	Z369274840	['Z369274840', 'N-[(furan-2-yl)methyl]-N-(2-methoxyethyl)-4-(trifluoromethoxy)benzene-1-sulfonamide', 'Z369274840', 'N-[(furan-2-yl)methyl]-N-(2-methoxyethyl)-4-(trifluoromethoxy)benzene-1-sulfonamide', None]	379.070128	2.3903700000000008	missing	enamdisc	pluskal_enamine_5009_J10_id
DBDGSXLBRHHTKJ-LBPRGKRZSA-N	DBDGSXLBRHHTKJ	CC(C)c1c(C(=O)N2CCC(OC(F)F)C2)cnn1-c1ccccn1	CC(C)c1c(C(=O)N2CC[C@H](OC(F)F)C2)cnn1-c1ccccn1	AKOS034805507	['AKOS034805507', 'Z2020794374', '[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone', '2-{4-[(3S)-3-(difluoromethoxy)pyrrolidine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}pyridine', 'AKOS034805507', '2-{4-[(3S)-3-(difluoromethoxy)pyrrolidine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}pyridine', None]	350.155432	2.544970000000001	positive	enamdisc	pluskal_enamine_5009_J10_id
WHJMBOVLKGVGGM-JTQLQIEISA-N	WHJMBOVLKGVGGM	COc1ccc(CC(=O)NC(CO)C(=O)O)cc1	COc1ccc(CC(=O)N[C@@H](CO)C(=O)O)cc1	Z756450182	['Z756450182', '(2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid', '(2S)-3-hydroxy-2-[2-(4-methoxyphenyl)acetamido]propanoic acid', 'Z756450182', '(2S)-3-hydroxy-2-[2-(4-methoxyphenyl)acetamido]propanoic acid', None]	253.095023	-0.7177199999999997	both	enamdisc	pluskal_enamine_5009_J10_id
HUDSSUMLRYLUGN-UHFFFAOYSA-N	HUDSSUMLRYLUGN	O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1	O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1	Z1274556292	['Z1274556292', '4-[2-({bicyclo[4.2.0]octa-1,3,5-trien-7-yl}formamido)ethyl]benzoic acid', 'Z1274556292', '4-[2-({bicyclo[4.2.0]octa-1,3,5-trien-7-yl}formamido)ethyl]benzoic acid', None]	295.120843	2.16456	both	enamdisc	pluskal_enamine_5009_J10_id
QMXJDONXAXTTRM-UHFFFAOYSA-N	QMXJDONXAXTTRM	CC(C)c1ncc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)n1	CC(C)c1ncc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)n1	AKOS012447573	['AKOS012447573', 'Z1095315730', '1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid', '1-[5-chloro-2-(propan-2-yl)pyrimidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid', 'AKOS012447573', '1-[5-chloro-2-(propan-2-yl)pyrimidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid', None]	311.103669	2.08078	both	enamdisc	pluskal_enamine_5009_J10_id
GRZFXWBIWWFKEK-UHFFFAOYSA-N	GRZFXWBIWWFKEK	Cc1c(C)c(C(=O)N2CCC(CC(=O)O)CC2)ccc1	Cc1c(C)c(C(=O)N2CCC(CC(=O)O)CC2)ccc1	AKOS017455262	['AKOS017455262', 'Z929732250', '2-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]acetic acid', 'AKOS017455262', '2-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]acetic acid', None]	275.152144	2.46621	both	enamdisc	pluskal_enamine_5009_J10_id
DIQCYYMEYWLWJU-UHFFFAOYSA-N	DIQCYYMEYWLWJU	NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1	NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1	AKOS033232046	['AKOS033232046', 'Z1278650656', '4-[(2-carbamoylphenyl)sulfamoyl]-3-fluorobenzoic acid', 'AKOS033232046', '4-[(2-carbamoylphenyl)sulfamoyl]-3-fluorobenzoic acid', None]	338.037271	0.8255600000000003	negative	enamdisc	pluskal_enamine_5009_J10_id
ZRJHOIYAYNFZBS-UHFFFAOYSA-N	ZRJHOIYAYNFZBS	CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1	CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1	AKOS033125383	['AKOS033125383', 'Z1166227704', '4-[(4-chlorophenyl)(hydroxy)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide', 'AKOS033125383', '4-[(4-chlorophenyl)(hydroxy)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide', None]	324.160456	3.3962900000000023	positive	enamdisc	pluskal_enamine_5009_J10_id
YKSOMMSFPNONEO-UHFFFAOYSA-N	YKSOMMSFPNONEO	CCC1(CO)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1	CCC1(CO)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1	Z1551055525	['Z1551055525', '[4-ethyl-1-(5-phenylpyridine-3-carbonyl)piperidin-4-yl]methanol', 'Z1551055525', '[4-ethyl-1-(5-phenylpyridine-3-carbonyl)piperidin-4-yl]methanol', None]	324.183778	2.938570000000001	positive	enamdisc	pluskal_enamine_5009_J11_id
RQUVVDOCSUGATI-UHFFFAOYSA-N	RQUVVDOCSUGATI	CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O	CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O	AKOS000151270	['AKOS000151270', 'AKOS025494959', 'Z240131024', '2-(3,3-dimethylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'AKOS000151270', '2-(3,3-dimethylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', None]	275.152144	2.35128	both	enamdisc	pluskal_enamine_5009_J11_id
KHZHPUOMDPIQMH-UHFFFAOYSA-N	KHZHPUOMDPIQMH	O=C(O)CCC1CCN(C(=O)CCc2cccs2)CC1	O=C(O)CCC1CCN(C(=O)CCc2cccs2)CC1	AKOS011498940	['AKOS011498940', 'Z963575022', '3-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]propanoic acid', '3-{1-[3-(thiophen-2-yl)propanoyl]piperidin-4-yl}propanoic acid', 'AKOS011498940', '3-{1-[3-(thiophen-2-yl)propanoyl]piperidin-4-yl}propanoic acid', None]	295.124215	2.7293900000000013	both	enamdisc	pluskal_enamine_5009_J11_id
LYIISWSABPMYAG-UHFFFAOYSA-N	LYIISWSABPMYAG	O=S(=O)(C1CC1)N1CCCN(c2c3ccsc3ncn2)CC1	O=S(=O)(C1CC1)N1CCCN(c2c3ccsc3ncn2)CC1	Z2017163946	['Z2017163946', '1-(cyclopropanesulfonyl)-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane', 'Z2017163946', '1-(cyclopropanesulfonyl)-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane', None]	338.087118	0.8865700000000001	positive	enamdisc	pluskal_enamine_5009_J11_id
HOFVNFXWPSLDGA-UHFFFAOYSA-N	HOFVNFXWPSLDGA	CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)no1	CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)no1	Z1550036943	['Z1550036943', '3-{3-[(naphthalen-1-yl)methoxy]azetidine-1-carbonyl}-5-(propan-2-yl)-1,2-oxazole', 'Z1550036943', '3-{3-[(naphthalen-1-yl)methoxy]azetidine-1-carbonyl}-5-(propan-2-yl)-1,2-oxazole', None]	350.163043	3.3998500000000025	positive	enamdisc	pluskal_enamine_5009_J11_id
KGIJTTDBOVKFPW-UHFFFAOYSA-N	KGIJTTDBOVKFPW	O=C(Nc1cc(Cl)ccc1)NC1CCNCC1	O=C(Nc1cc(Cl)ccc1)NC1CCNCC1	AKOS009375404	['AKOS009375404', '1-(3-chlorophenyl)-3-piperidin-4-ylurea', 'Z390180714', '3-(3-chlorophenyl)-1-(piperidin-4-yl)urea', 'AKOS009375404', '3-(3-chlorophenyl)-1-(piperidin-4-yl)urea', None]	253.09819	1.83289	both	enamdisc	pluskal_enamine_5009_J11_id
ZWFMCWREVWYCKO-OLZOCXBDSA-N	ZWFMCWREVWYCKO	CC(C)c1ccc(S(=O)(=O)NC2CCC(C(=O)O)C2)cc1	CC(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1	rac-(1R,3S)-3-[4-(propan-2-yl)benzenesulfonamido]cyclopentane-1-carboxylic acid	['rac-(1R,3S)-3-[4-(propan-2-yl)benzenesulfonamido]cyclopentane-1-carboxylic acid']	311.119129	2.1788800000000004	both	enamdisc	pluskal_enamine_5009_J11_id
WVRVOKSSZJLKRL-UHFFFAOYSA-N	WVRVOKSSZJLKRL	Cc1c2cc(C(=O)Nc3cc(Cl)c(Oc4ccncc4)cc3)cnc2n[nH]1	Cc1c2cc(C(=O)Nc3cc(Cl)c(Oc4ccncc4)cc3)cnc2n[nH]1	Z1000195882	['Z1000195882', 'N-[3-chloro-4-(pyridin-4-yloxy)phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'Z1000195882', 'N-[3-chloro-4-(pyridin-4-yloxy)phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	379.083602	2.51605	both	enamdisc	pluskal_enamine_5009_J11_id
BWXFNKKJFQSKLS-UHFFFAOYSA-N	BWXFNKKJFQSKLS	COCc1nc(N2CCCN(C(N)=O)CC2)cc(OC)n1	COCc1nc(N2CCCN(C(N)=O)CC2)cc(OC)n1	4-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxamide	['4-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxamide']	295.16444	-0.675329999999998	positive	enamdisc	pluskal_enamine_5009_J12_id
JHAMMZMIQHKCMJ-UHFFFAOYSA-N	JHAMMZMIQHKCMJ	O=C(CC1CC2CCC(C1)N2)Nc1cc2c(cc1)nc(-c1ccco1)[nH]2	O=C(CC1CC2CCC(C1)N2)Nc1cc2c(cc1)nc(-c1ccco1)[nH]2	Z2435392337	['Z2435392337', '2-{8-azabicyclo[3.2.1]octan-3-yl}-N-[2-(furan-2-yl)-1H-1,3-benzodiazol-5-yl]acetamide', 'Z2435392337', '2-{8-azabicyclo[3.2.1]octan-3-yl}-N-[2-(furan-2-yl)-1H-1,3-benzodiazol-5-yl]acetamide', None]	350.174276	2.49305	both	enamdisc	pluskal_enamine_5009_J12_id
VCGCQVZRCXIHHH-UHFFFAOYSA-N	VCGCQVZRCXIHHH	Cc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)nn1C	Cc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)nn1C	AKOS034545456	['AKOS034545456', 'Z733900426', '1,5-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide', '1,5-dimethyl-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-3-carboxamide', 'AKOS034545456', '1,5-dimethyl-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-3-carboxamide', None]	311.124547	2.50098	positive	enamdisc	pluskal_enamine_5009_J12_id
WPNHRFTTYLZUJW-UHFFFAOYSA-N	WPNHRFTTYLZUJW	CC(C)CC1C(=O)NCCCN1C(=O)COC1CCC(C)CC1	CC(C)CC1C(=O)NCCCN1C(=O)COC1CCC(C)CC1	AKOS031948395	['AKOS031948395', '4-{2-[(4-methylcyclohexyl)oxy]acetyl}-3-(2-methylpropyl)-1,4-diazepan-2-one', 'AKOS031948395', '4-{2-[(4-methylcyclohexyl)oxy]acetyl}-3-(2-methylpropyl)-1,4-diazepan-2-one', None]	324.241293	2.3449	positive	enamdisc	pluskal_enamine_5009_J12_id
GZCMEBCQXINJKL-UHFFFAOYSA-N	GZCMEBCQXINJKL	CC(C)CN(C(=O)C1CCS(=O)(=O)CC1)C(C)C	CC(C)CN(C(=O)C1CCS(=O)(=O)CC1)C(C)C	Z1188505371	['Z1188505371', 'N-(2-methylpropyl)-1,1-dioxo-N-(propan-2-yl)-1lambda6-thiane-4-carboxamide', 'Z1188505371', 'N-(2-methylpropyl)-1,1-dioxo-N-(propan-2-yl)-1lambda6-thiane-4-carboxamide', None]	275.155515	1.7042	positive	enamdisc	pluskal_enamine_5009_J12_id
GRLWCQKQNCNCTP-ORMBPQIASA-N	GRLWCQKQNCNCTP	O=C(NC1C2CCC(C2)C1C(=O)O)C1CCCO1	O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@@H]1CCCO1	Z2595765898	['Z2595765898', '(1RS,2SR,3RS,4SR)-3-[(2S)-oxolane-2-amido]bicyclo[2.2.1]heptane-2-carboxylic acid', 'Z2595765898', '(1RS,2SR,3RS,4SR)-3-[(2S)-oxolane-2-amido]bicyclo[2.2.1]heptane-2-carboxylic acid', None]	253.131408	0.7808999999999997	both	enamdisc	pluskal_enamine_5009_J12_id
ZGNGVYZDZVZBCJ-UHFFFAOYSA-N	ZGNGVYZDZVZBCJ	Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1	Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1	AKOS033755170	['AKOS033755170', 'Z2066026419', '3-(1,4-dimethyl-1H-pyrazole-5-sulfonamido)-2-[(pyridin-2-yl)methyl]propanoic acid', 'AKOS033755170', '3-(1,4-dimethyl-1H-pyrazole-5-sulfonamido)-2-[(pyridin-2-yl)methyl]propanoic acid', None]	338.104876	0.1278900000000002	both	enamdisc	pluskal_enamine_5009_J12_id
OBGZIADVWMJZKZ-UHFFFAOYSA-N	OBGZIADVWMJZKZ	CCOC(=O)c1ccc(-c2ccc(CN3CCC(O)(C(F)F)CC3)o2)cc1	CCOC(=O)c1ccc(-c2ccc(CN3CCC(O)(C(F)F)CC3)o2)cc1	Z1748380519	['Z1748380519', 'ethyl 4-(5-{[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]methyl}furan-2-yl)benzoate', 'Z1748380519', 'ethyl 4-(5-{[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]methyl}furan-2-yl)benzoate', None]	379.159515	3.2258600000000026	positive	enamdisc	pluskal_enamine_5009_J12_id
IUNNKXQJHXZRHB-UHFFFAOYSA-N	IUNNKXQJHXZRHB	Cc1cc(NC(=O)CN(C)C(=O)C2CCCC2)ncc1	Cc1cc(NC(=O)CN(C)C(=O)C2CCCC2)ncc1	Z1021027488	['Z1021027488', '2-(1-cyclopentyl-N-methylformamido)-N-(4-methylpyridin-2-yl)acetamide', 'Z1021027488', '2-(1-cyclopentyl-N-methylformamido)-N-(4-methylpyridin-2-yl)acetamide', None]	275.163377	1.5417999999999994	positive	enamdisc	pluskal_enamine_5009_J13_id
ZSQQUUJFKUEMOS-ZYHUDNBSSA-N	ZSQQUUJFKUEMOS	CCOC1CN(C(=O)c2coc(C(C)(C)C)n2)CC1CN	CCO[C@@H]1CN(C(=O)c2coc(C(C)(C)C)n2)C[C@H]1CN	Z2826345477	['Z2826345477', 'rac-1-[(3R,4S)-1-(2-tert-butyl-1,3-oxazole-4-carbonyl)-4-ethoxypyrrolidin-3-yl]methanamine', 'Z2826345477', 'rac-1-[(3R,4S)-1-(2-tert-butyl-1,3-oxazole-4-carbonyl)-4-ethoxypyrrolidin-3-yl]methanamine', None]	295.189592	1.29848	positive	enamdisc	pluskal_enamine_5009_J13_id
JNJYPZXZWUZHFZ-UHFFFAOYSA-N	JNJYPZXZWUZHFZ	COC1CCCN(C(=O)NCc2c(C)ocn2)C1	COC1CCCN(C(=O)NCc2c(C)ocn2)C1	Z1576077271	['Z1576077271', '3-methoxy-N-[(5-methyl-1,3-oxazol-4-yl)methyl]piperidine-1-carboxamide', 'Z1576077271', '3-methoxy-N-[(5-methyl-1,3-oxazol-4-yl)methyl]piperidine-1-carboxamide', None]	253.142641	1.194	positive	enamdisc	pluskal_enamine_5009_J13_id
BFOJGCAFVIXATA-UHFFFAOYSA-N	BFOJGCAFVIXATA	CC(C)C(=O)NCC1CCCN(C(=O)c2c3CCCc3nc3ccccc23)C1	CC(C)C(=O)NCC1CCCN(C(=O)c2c3CCCc3nc3ccccc23)C1	Z1014801086	['Z1014801086', 'N-[(1-{1H,2H,3H-cyclopenta[b]quinoline-9-carbonyl}piperidin-3-yl)methyl]-2-methylpropanamide', 'Z1014801086', 'N-[(1-{1H,2H,3H-cyclopenta[b]quinoline-9-carbonyl}piperidin-3-yl)methyl]-2-methylpropanamide', None]	379.225977	2.755350000000001	both	enamdisc	pluskal_enamine_5009_J13_id
VHFALPWQVDNHQA-UHFFFAOYSA-N	VHFALPWQVDNHQA	Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1	Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1	N-(4-bromo-2-methylphenyl)benzenesulfonamide	"['N-(4-bromo-2-methylphenyl)benzenesulfonamide' 'AKOS000187897'
 'AO-548/11635411' 'Z45620593']"	324.977212	3.014990000000002	negative	enamdisc	pluskal_enamine_5009_J13_id
FDBAITTXIQQETB-UHFFFAOYSA-N	FDBAITTXIQQETB	Cc1cc(Oc2ncc(CN3C(=O)CNC3=O)cc2)c(C)cc1	Cc1cc(Oc2ncc(CN3C(=O)CNC3=O)cc2)c(C)cc1	Z649997208	['Z649997208', '3-{[6-(2,5-dimethylphenoxy)pyridin-3-yl]methyl}imidazolidine-2,4-dione', 'Z649997208', '3-{[6-(2,5-dimethylphenoxy)pyridin-3-yl]methyl}imidazolidine-2,4-dione', None]	311.126991	1.4535900000000002	both	enamdisc	pluskal_enamine_5009_J13_id
JPMRQSXEWHMSIO-UHFFFAOYSA-N	JPMRQSXEWHMSIO	Cn1nc(C(F)(F)F)c2c1ncc(C(=O)NCCn1cccn1)c2	Cn1nc(C(F)(F)F)c2c1ncc(C(=O)NCCn1cccn1)c2	Z2950055695	['Z2950055695', '1-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'Z2950055695', '1-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	338.110294	1.07576	both	enamdisc	pluskal_enamine_5009_J13_id
GFLKARDDJJZOBV-UHFFFAOYSA-N	GFLKARDDJJZOBV	Cc1nc2n[nH]c(C)c2c(C(=O)N2CCC(CO)(c3ccccc3)C2)c1	Cc1nc2n[nH]c(C)c2c(C(=O)N2CCC(CO)(c3ccccc3)C2)c1	Z2188036633	['Z2188036633', '(1-{3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-3-phenylpyrrolidin-3-yl)methanol', 'Z2188036633', '(1-{3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-3-phenylpyrrolidin-3-yl)methanol', None]	350.174276	1.70368	both	enamdisc	pluskal_enamine_5009_J13_id
UGEPJRTVBQALPY-UHFFFAOYSA-N	UGEPJRTVBQALPY	O=C(N1CCC(c2n[nH]nn2)C1)C1(c2ccccc2)CCCC1	O=C(N1CCC(c2n[nH]nn2)C1)C1(c2ccccc2)CCCC1	5-[1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]-2H-1,2,3,4-tetrazole	['5-[1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]-2H-1,2,3,4-tetrazole']	311.17461	1.91818	both	enamdisc	pluskal_enamine_5009_J14_id
XOTRWNYQWDJGRK-UHFFFAOYSA-N	XOTRWNYQWDJGRK	O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1	O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1	Z1549048442	['Z1549048442', '2-(3,5-dichlorophenyl)-2-hydroxy-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one', 'Z1549048442', '2-(3,5-dichlorophenyl)-2-hydroxy-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one', None]	325.038482	2.1706699999999994	both	enamdisc	pluskal_enamine_5009_J14_id
YDHNWOMYDYLFNV-UHFFFAOYSA-N	YDHNWOMYDYLFNV	NC1CCCN(C(=O)C2CCC2)C1	NC1CCCN(C(=O)C2CCC2)C1	1-Cyclobutanecarbonylpiperidin-3-amine	"['1-Cyclobutanecarbonylpiperidin-3-amine' '1251139-75-9' 'SCHEMBL1159434'
 'AKOS010549690' '(3-aminopiperidin-1-yl)-cyclobutylmethanone'
 'CS-0285579' '(3-Aminopiperidin-1-yl)(cyclobutyl)methanone'
 'EN300-719259' 'G50268' 'A1-38981' '2411289-52-4'
 '(3-Aminopiperidin-1-yl)-cyclobutylmethanone;dihydrochloride'
 '1-cyclobutanecarbonylpiperidin-3-amine dihydrochloride' 'G30956'
 'EN300-7543112' 'Z4244266848']"	182.141913	0.7361999999999997	positive	enamdisc	pluskal_enamine_5009_J14_id
REKOYHHKXOYXJG-UHFFFAOYSA-N	REKOYHHKXOYXJG	O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1	O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1	AKOS033473408	['AKOS033473408', 'Z1620730588', '1-(3-benzylazetidin-1-yl)-2-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one', 'AKOS033473408', '1-(3-benzylazetidin-1-yl)-2-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one', None]	350.210661	1.4693799999999992	positive	enamdisc	pluskal_enamine_5009_J14_id
SCCXMFKRPZKOBD-UHFFFAOYSA-N	SCCXMFKRPZKOBD	N=S1(=O)CCC2(CC1)CNCCO2	N=S1(=O)CCC2(CC1)CNCCO2	EN300-6504135	"['EN300-6504135'
 '9-imino-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one' '2361635-35-8'
 '2361635-36-9'
 '9-Imino-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecane 9-oxide;dihydrochloride'
 'EN300-7432068' 'Z3753195562'
 '9-Imino-1-oxa-9l6-thia-4-azaspiro[5.5]undecane 9-oxide dihydrochloride'
 '9-imino-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one dihydrochloride']"	204.093249	0.1855699999999998	positive	enamdisc	pluskal_enamine_5009_J14_id
CXFMNEGSTKQAHZ-UHFFFAOYSA-N	CXFMNEGSTKQAHZ	CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1	CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1	Z454011218	['Z454011218', 'N-{4-[2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetamido]phenyl}propanamide', 'Z454011218', 'N-{4-[2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetamido]phenyl}propanamide', None]	338.126657	2.4047600000000005	both	enamdisc	pluskal_enamine_5009_J14_id
HRQXNTFHHVPZRI-UHFFFAOYSA-N	HRQXNTFHHVPZRI	CCOC(=O)c1c2sc(NCC3CCCO3)nn2cn1	CCOC(=O)c1c2sc(NCC3CCCO3)nn2cn1	Z3827957863	['Z3827957863', 'ethyl 2-{[(oxolan-2-yl)methyl]amino}imidazo[4,3-b][1,3,4]thiadiazole-7-carboxylate', 'Z3827957863', 'ethyl 2-{[(oxolan-2-yl)methyl]amino}imidazo[4,3-b][1,3,4]thiadiazole-7-carboxylate', None]	296.094311	0.9088699999999998	both	enamdisc	pluskal_enamine_5009_J14_id
LPNKEJOCGYBUKX-UHFFFAOYSA-N	LPNKEJOCGYBUKX	O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3CCCn32)CC1	O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3CCCn32)CC1	Z2622791107	['Z2622791107', '3-[3-(4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-5-ol', 'Z2622791107', '3-[3-(4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-5-ol', None]	380.159689	1.94314	both	enamdisc	pluskal_enamine_5009_J14_id
WUPFGVHUVCJCNJ-UHFFFAOYSA-N	WUPFGVHUVCJCNJ	COc1c(NC(=O)C2CCCCC2)cc(Nc2c3cnn(C)c3ncn2)cc1	COc1c(NC(=O)C2CCCCC2)cc(Nc2c3cnn(C)c3ncn2)cc1	Z1217945506	['Z1217945506', 'N-[2-methoxy-5-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)phenyl]cyclohexanecarboxamide', 'Z1217945506', 'N-[2-methoxy-5-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)phenyl]cyclohexanecarboxamide', None]	380.196074	1.601639999999999	both	enamdisc	pluskal_enamine_5009_J15_id
UZYVEHZXXGVBDZ-UHFFFAOYSA-N	UZYVEHZXXGVBDZ	CC(CN(C)Cc1nnc2c(=O)n(C)ccn12)c1ccccc1	CC(CN(C)Cc1nnc2c(=O)n(C)ccn12)c1ccccc1	Z2833648148	['Z2833648148', '7-methyl-3-{[methyl(2-phenylpropyl)amino]methyl}-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one', 'Z2833648148', '7-methyl-3-{[methyl(2-phenylpropyl)amino]methyl}-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one', None]	311.17461	2.2397600000000004	positive	enamdisc	pluskal_enamine_5009_J15_id
YIBPDMZKKWKNEH-UHFFFAOYSA-N	YIBPDMZKKWKNEH	O=C(NCC(C(=O)O)c1ccccc1)c1cscn1	O=C(NCC(C(=O)O)c1ccccc1)c1cscn1	AKOS006156213	['AKOS006156213', 'Z1079452760', '2-phenyl-3-(1,3-thiazole-4-carbonylamino)propanoic acid', '2-phenyl-3-[(1,3-thiazol-4-yl)formamido]propanoic acid', 'AKOS006156213', '2-phenyl-3-[(1,3-thiazol-4-yl)formamido]propanoic acid', None]	276.056863	1.6318799999999996	both	enamdisc	pluskal_enamine_5009_J15_id
RXKUNEFFVNNVIC-UHFFFAOYSA-N	RXKUNEFFVNNVIC	CCc1cc(NCc2noc(C(F)F)c2)ncn1	CCc1cc(NCc2noc(C(F)F)c2)ncn1	Z2974835195	['Z2974835195', 'N-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-6-ethylpyrimidin-4-amine', 'N-{[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl}-6-ethylpyrimidin-4-amine', 'Z2974835195', 'N-{[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl}-6-ethylpyrimidin-4-amine', None]	254.097917	2.03196	both	enamdisc	pluskal_enamine_5009_J15_id
NCLZBVZHHLTRRV-UHFFFAOYSA-N	NCLZBVZHHLTRRV	Cc1nnnn1-c1cccc(NC(=O)c2c[nH]c(=O)cc2)c1	Cc1nnnn1-c1cccc(NC(=O)c2c[nH]c(=O)cc2)c1	AKOS034273892	['AKOS034273892', 'Z394501016', 'N-[3-(5-methyltetrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3-carboxamide', '6-hydroxy-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]pyridine-3-carboxamide', 'AKOS034273892', '6-hydroxy-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]pyridine-3-carboxamide', None]	296.102174	1.1311700000000005	both	enamdisc	pluskal_enamine_5009_J15_id
DTYHPEXAIYKONZ-JKSUJKDBSA-N	DTYHPEXAIYKONZ	Cc1noc(C2CC(O)CN2CC2CCN(C(=O)CC(C)C)CC2)n1	Cc1noc([C@H]2C[C@H](O)CN2CC2CCN(C(=O)CC(C)C)CC2)n1	AKOS034805420	['AKOS034805420', 'Z2018808985', '1-[4-[[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-3-methylbutan-1-one', '1-(4-{[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}piperidin-1-yl)-3-methylbutan-1-one', 'AKOS034805420', '1-(4-{[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}piperidin-1-yl)-3-methylbutan-1-one', None]	350.231791	1.6609999999999994	positive	enamdisc	pluskal_enamine_5009_J15_id
BBXJEURZDOITHJ-UHFFFAOYSA-N	BBXJEURZDOITHJ	O=C(O)Cc1ccc(CCNS(=O)(=O)c2cscc2)cc1	O=C(O)Cc1ccc(CCNS(=O)(=O)c2cscc2)cc1	Z2066027631	['Z2066027631', '2-[4-[2-(Thiophen-3-ylsulfonylamino)ethyl]phenyl]acetic acid', '2-{4-[2-(thiophene-3-sulfonamido)ethyl]phenyl}acetic acid', 'Z2066027631', '2-{4-[2-(thiophene-3-sulfonamido)ethyl]phenyl}acetic acid', None]	325.04425	1.6787700000000003	negative	enamdisc	pluskal_enamine_5009_J15_id
DCLCUNRQTGDZNM-UHFFFAOYSA-N	DCLCUNRQTGDZNM	O=C(c1c(C(F)(F)F)cccn1)N1CCC(Cc2ncc[nH]2)CC1	O=C(c1c(C(F)(F)F)cccn1)N1CCC(Cc2ncc[nH]2)CC1	AKOS033770979	['AKOS033770979', 'Z2143592305', '2-{4-[(1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-3-(trifluoromethyl)pyridine', 'AKOS033770979', '2-{4-[(1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-3-(trifluoromethyl)pyridine', None]	338.135446	2.75427	both	enamdisc	pluskal_enamine_5009_J15_id
NBIBJFBFKKJASY-UHFFFAOYSA-N	NBIBJFBFKKJASY	Cn1ccc2c1cc(NC(=O)N1CC3CCCCCCC31)cc2	Cn1ccc2c1cc(NC(=O)N1CC3CCCCCCC31)cc2	Z1433934498	['Z1433934498', 'N-(1-methyl-1H-indol-6-yl)-9-azabicyclo[6.2.0]decane-9-carboxamide', 'Z1433934498', 'N-(1-methyl-1H-indol-6-yl)-9-azabicyclo[6.2.0]decane-9-carboxamide', None]	311.199762	3.5557700000000025	positive	enamdisc	pluskal_enamine_5009_J16_id
ZBDLJEINUOBUTM-UHFFFAOYSA-N	ZBDLJEINUOBUTM	Cc1cc(C2CCCN2C(=O)c2cc3c(cc2)[nH]nc3)no1	Cc1cc(C2CCCN2C(=O)c2cc3c(cc2)[nH]nc3)no1	Z1021212610	['Z1021212610', '5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-1H-indazole', 'Z1021212610', '5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-1H-indazole', None]	296.127326	2.24407	positive	enamdisc	pluskal_enamine_5009_J16_id
MKCARHQDZWAXSU-UHFFFAOYSA-N	MKCARHQDZWAXSU	O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1	O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1	Z558586212	['Z558586212', '1-[2-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea', 'Z558586212', '1-[2-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea', None]	380.196074	1.2520699999999996	both	enamdisc	pluskal_enamine_5009_J16_id
VTXNALPHJLLIME-UHFFFAOYSA-N	VTXNALPHJLLIME	CC1CN(C)c2ccccc2N(S(=O)(=O)c2cc(Cl)cnc2)C1	CC1CN(C)c2ccccc2N(S(=O)(=O)c2cc(Cl)cnc2)C1	AKOS033388307	['AKOS033388307', 'Z1514178342', '1-[(5-chloropyridin-3-yl)sulfonyl]-3,5-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine', 'AKOS033388307', '1-[(5-chloropyridin-3-yl)sulfonyl]-3,5-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine', None]	351.080825	2.1469700000000005	positive	enamdisc	pluskal_enamine_5009_J16_id
CDYXHFJRERDZAF-UHFFFAOYSA-N	CDYXHFJRERDZAF	Nc1nc(C2CC2)ncc1C(=O)Nc1ccccc1	Nc1nc(C2CC2)ncc1C(=O)Nc1ccccc1	Z2107345688	['Z2107345688', '4-amino-2-cyclopropyl-N-phenylpyrimidine-5-carboxamide', 'Z2107345688', '4-amino-2-cyclopropyl-N-phenylpyrimidine-5-carboxamide', None]	254.116761	1.31786	both	enamdisc	pluskal_enamine_5009_J16_id
ZDALAARZJFWXPY-UHFFFAOYSA-N	ZDALAARZJFWXPY	CCC(C)NC(=O)c1cc(S(N)(=O)=O)c(C)s1	CCC(C)NC(=O)c1cc(S(N)(=O)=O)c(C)s1	Z1127698078	['Z1127698078', 'N-(butan-2-yl)-5-methyl-4-sulfamoylthiophene-2-carboxamide', 'Z1127698078', 'N-(butan-2-yl)-5-methyl-4-sulfamoylthiophene-2-carboxamide', None]	276.060234	1.01479	both	enamdisc	pluskal_enamine_5009_J16_id
BUSHKWSSWYBOCO-UHFFFAOYSA-N	BUSHKWSSWYBOCO	Cn1nccc1S(=O)(=O)N1CC(C)(C)c2c1cccc2Cl	Cn1nccc1S(=O)(=O)N1CC(C)(C)c2c1cccc2Cl	Z1067901198	['Z1067901198', '4-chloro-3,3-dimethyl-1-[(1-methyl-1H-pyrazol-5-yl)sulfonyl]-2,3-dihydro-1H-indole', 'Z1067901198', '4-chloro-3,3-dimethyl-1-[(1-methyl-1H-pyrazol-5-yl)sulfonyl]-2,3-dihydro-1H-indole', None]	325.065175	2.01667	missing	enamdisc	pluskal_enamine_5009_J16_id
BKPSMNGSEBHYPG-UHFFFAOYSA-N	BKPSMNGSEBHYPG	Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1	Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1	Z1033089336	['Z1033089336', '3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)-2-phenylpropanoic acid', 'Z1033089336', '3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)-2-phenylpropanoic acid', None]	338.13789	1.5112899999999998	both	enamdisc	pluskal_enamine_5009_J16_id
SZXUQIACTFSCOK-UHFFFAOYSA-N	SZXUQIACTFSCOK	N#Cc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCc2ccccc21	N#Cc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCc2ccccc21	2'-cyano-N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-[1,1'-biphenyl]-2-carboxamide	"[""2'-cyano-N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-[1,1'-biphenyl]-2-carboxamide""]"	381.147727	2.619620000000001	positive	enamdisc	pluskal_enamine_5009_J17_id
CHLJTVACRXZDFR-UHFFFAOYSA-N	CHLJTVACRXZDFR	CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1	CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1	AKOS033383512	['AKOS033383512', 'Z1505170504', 'N-[2-(dimethylamino)pyrimidin-5-yl]-4-phenyl-1,3-thiazole-2-carboxamide', 'AKOS033383512', 'N-[2-(dimethylamino)pyrimidin-5-yl]-4-phenyl-1,3-thiazole-2-carboxamide', None]	325.099731	1.7224499999999998	positive	enamdisc	pluskal_enamine_5009_J17_id
AJTWAWALIAYHAF-UHFFFAOYSA-N	AJTWAWALIAYHAF	COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1	COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1	Z1528861466	['Z1528861466', 'N-(1-cyclopropylpiperidin-4-yl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide', 'Z1528861466', 'N-(1-cyclopropylpiperidin-4-yl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide', None]	311.220892	0.7961000000000007	positive	enamdisc	pluskal_enamine_5009_J17_id
ZPRGQUCIEAQQFY-UHFFFAOYSA-N	ZPRGQUCIEAQQFY	Cc1noc2ncnc(N3CCN(C(=O)Cc4ccccn4)CC3)c12	Cc1noc2ncnc(N3CCN(C(=O)Cc4ccccn4)CC3)c12	Z2000022455	['Z2000022455', '1-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-2-(pyridin-2-yl)ethan-1-one', 'Z2000022455', '1-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-2-(pyridin-2-yl)ethan-1-one', None]	338.149124	0.2940699999999996	positive	enamdisc	pluskal_enamine_5009_J17_id
BWILMJVKRIWNDF-UHFFFAOYSA-N	BWILMJVKRIWNDF	Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1	Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1	AKOS033154701	['AKOS033154701', 'Z1193207329', 'N-[(3-methyl-1H-pyrazol-5-yl)methyl]-1H-indole-2-carboxamide', 'AKOS033154701', 'N-[(3-methyl-1H-pyrazol-5-yl)methyl]-1H-indole-2-carboxamide', None]	254.116761	1.5368699999999995	both	enamdisc	pluskal_enamine_5009_J17_id
DOEORFAHCXFXSK-UHFFFAOYSA-N	DOEORFAHCXFXSK	Cc1nn(C)c(C)c1C(=O)N(CCC(=O)O)Cc1cc(F)c(F)cc1	Cc1nn(C)c(C)c1C(=O)N(CCC(=O)O)Cc1cc(F)c(F)cc1	AKOS026655162	['AKOS026655162', 'Z2068063190', '3-{N-[(3,4-difluorophenyl)methyl]-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)formamido}propanoic acid', 'AKOS026655162', '3-{N-[(3,4-difluorophenyl)methyl]-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)formamido}propanoic acid', None]	351.139448	2.2134	both	enamdisc	pluskal_enamine_5009_J17_id
BFLYLAQLCMQXPG-UHFFFAOYSA-N	BFLYLAQLCMQXPG	O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1	O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1	Z1440447678	['Z1440447678', '(3-Hydroxyazetidin-1-yl)-[2-(2,2,2-trifluoroethoxy)pyridin-4-yl]methanone', '1-[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]azetidin-3-ol', 'Z1440447678', '1-[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]azetidin-3-ol', None]	276.072177	0.32228	both	enamdisc	pluskal_enamine_5009_J17_id
PJPKDZGXOBKDQP-UHFFFAOYSA-N	PJPKDZGXOBKDQP	Cn1nc2CCCCc2c1C(=O)Nc1cn2ncnc2cc1	Cn1nc2CCCCc2c1C(=O)Nc1cn2ncnc2cc1	AKOS033866183	['AKOS033866183', 'Z2326532938', '2-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide', '2-methyl-N-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', 'AKOS033866183', '2-methyl-N-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', None]	296.138559	0.8349499999999994	both	enamdisc	pluskal_enamine_5009_J17_id
PUKPBLJSCOBJGY-UHFFFAOYSA-N	PUKPBLJSCOBJGY	Cc1nc2c(cc(C(=O)NC3COCCOC3)cc2)o1	Cc1nc2c(cc(C(=O)NC3COCCOC3)cc2)o1	Z2229032491	['Z2229032491', 'N-(1,4-dioxepan-6-yl)-2-methyl-1,3-benzoxazole-6-carboxamide', 'Z2229032491', 'N-(1,4-dioxepan-6-yl)-2-methyl-1,3-benzoxazole-6-carboxamide', None]	276.111007	0.7435799999999997	missing	enamdisc	pluskal_enamine_5009_J18_id
ZZTUQTIFNDMTKO-UHFFFAOYSA-N	ZZTUQTIFNDMTKO	Cn1c(=O)sc2c1ccc(S(=O)(=O)NC1CCCC1)c2	Cn1c(=O)sc2c1ccc(S(=O)(=O)NC1CCCC1)c2	N-cyclopentyl-3-methyl-2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonamide	"['N-cyclopentyl-3-methyl-2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonamide'
 'AKOS021643755' 'Z2735880140'
 'N-CYCLOPENTYL-3-METHYL-2-OXO-1,3-BENZOTHIAZOLE-6-SULFONAMIDE']"	312.060234	2.18436	negative	enamdisc	pluskal_enamine_5009_J18_id
KCMYBUIUDIZDIV-UHFFFAOYSA-N	KCMYBUIUDIZDIV	CNS(=O)(=O)N1CCN(C(=O)c2nc(C3CC3)ncc2)CC1	CNS(=O)(=O)N1CCN(C(=O)c2nc(C3CC3)ncc2)CC1	Z2225875669	"['Z2225875669'
 '4-(2-cyclopropylpyrimidine-4-carbonyl)-N-methylpiperazine-1-sulfonamide']"	325.12086	-0.5334199999999987	both	enamdisc	pluskal_enamine_5009_J18_id
DUTDAFBEMQBJQD-UHFFFAOYSA-N	DUTDAFBEMQBJQD	CC(C)Oc1cccc(CN2C(=O)NC(Cc3ccccc3)C2=O)c1	CC(C)Oc1cccc(CN2C(=O)NC(Cc3ccccc3)C2=O)c1	AKOS034537129	['AKOS034537129', 'Z729214868', '5-Benzyl-3-[(3-propan-2-yloxyphenyl)methyl]imidazolidine-2,4-dione', '5-benzyl-3-{[3-(propan-2-yloxy)phenyl]methyl}imidazolidine-2,4-dione', 'AKOS034537129', '5-benzyl-3-{[3-(propan-2-yloxy)phenyl]methyl}imidazolidine-2,4-dione', None]	338.163043	2.5650700000000004	missing	enamdisc	pluskal_enamine_5009_J18_id
INFUGRUPAATIOY-UHFFFAOYSA-N	INFUGRUPAATIOY	CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C	CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C	N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-4-propoxy-1H-pyrazole-3-carboxamide	['N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-4-propoxy-1H-pyrazole-3-carboxamide']	381.216475	3.030870000000001	positive	enamdisc	pluskal_enamine_5009_J18_id
IOSBJLGWWBIVHG-UHFFFAOYSA-N	IOSBJLGWWBIVHG	Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1	Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1	Z1602380596	['Z1602380596', '2-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)morpholine-4-carboxamide', 'Z1602380596', '2-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)morpholine-4-carboxamide', None]	351.158292	2.693170000000001	both	enamdisc	pluskal_enamine_5009_J18_id
ZUCGBSOTEYGHPF-UHFFFAOYSA-N	ZUCGBSOTEYGHPF	CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1	CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1	AKOS014457316	"['AKOS014457316' 'Z1258753762'
 'N-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxamide']"	254.163043	0.3224000000000001	both	enamdisc	pluskal_enamine_5009_J18_id
GZLAFUSIFOFQEW-UHFFFAOYSA-N	GZLAFUSIFOFQEW	COc1cc2c(cc1)N(C(=O)C(C)(C)c1cnccc1)CC2	COc1cc2c(cc1)N(C(=O)C(C)(C)c1cnccc1)CC2	AKOS033466688	['AKOS033466688', 'Z1614041692', '1-(5-methoxy-2,3-dihydro-1H-indol-1-yl)-2-methyl-2-(pyridin-3-yl)propan-1-one', 'AKOS033466688', '1-(5-methoxy-2,3-dihydro-1H-indol-1-yl)-2-methyl-2-(pyridin-3-yl)propan-1-one', None]	296.152478	2.00466	positive	enamdisc	pluskal_enamine_5009_J18_id
JXCGJBATEJRNJB-UHFFFAOYSA-N	JXCGJBATEJRNJB	Cc1c(CNS(=O)(=O)c2cn(C)cn2)cn[nH]1	Cc1c(CNS(=O)(=O)c2cn(C)cn2)cn[nH]1	AKOS011660191	['AKOS011660191', 'Z979720042', '1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]imidazole-4-sulfonamide', '1-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-4-sulfonamide', 'AKOS011660191', '1-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-4-sulfonamide', None]	255.078996	-0.2873100000000003	both	enamdisc	pluskal_enamine_5009_J19_id
LJPZXFQGEUYVGG-UHFFFAOYSA-N	LJPZXFQGEUYVGG	CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1	CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1	AKOS034405222	['AKOS034405222', 'Z495497330', '1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[[6-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl]urea', '3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-{[6-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}urea', 'AKOS034405222', '3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-{[6-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}urea', None]	381.216475	0.7461599999999997	both	enamdisc	pluskal_enamine_5009_J19_id
GCRNPLOEFUMDFC-UHFFFAOYSA-N	GCRNPLOEFUMDFC	O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2	O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2	Z2912151052	['Z2912151052', '4-{[2-(quinolin-3-yl)ethyl]carbamoyl}bicyclo[2.2.1]heptane-1-carboxylic acid', 'Z2912151052', '4-{[2-(quinolin-3-yl)ethyl]carbamoyl}bicyclo[2.2.1]heptane-1-carboxylic acid', None]	338.163043	2.4454700000000003	both	enamdisc	pluskal_enamine_5009_J19_id
XSPYWWHWXAOGAF-LSLKUGRBSA-N	XSPYWWHWXAOGAF	CC1=NOC(C(=O)NC2CCCc3c2ccc(F)c3)C1	CC1=NOC(C(=O)N[C@H]2CCCc3c2ccc(F)c3)C1	Z2632491233	['Z2632491233', 'N-[(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide', 'Z2632491233', 'N-[(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide', None]	276.127406	2.374680000000001	missing	enamdisc	pluskal_enamine_5009_J19_id
XCAZPFZBPKHFDQ-UHFFFAOYSA-N	XCAZPFZBPKHFDQ	Cc1ccc(-c2c(C)c(NC(=O)c3cnc(NCC4CC4)cc3)n[nH]2)o1	Cc1ccc(-c2c(C)c(NC(=O)c3cnc(NCC4CC4)cc3)n[nH]2)o1	6-[(cyclopropylmethyl)amino]-N-[4-methyl-3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide	['6-[(cyclopropylmethyl)amino]-N-[4-methyl-3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide']	351.169525	2.4503699999999995	both	enamdisc	pluskal_enamine_5009_J19_id
MQTOVGPQYCQNKD-UHFFFAOYSA-N	MQTOVGPQYCQNKD	CCc1ncncc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O	CCc1ncncc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O	AKOS034414758	['AKOS034414758', 'Z507530672', '4-ethyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrimidine-5-carboxamide', '4-ethyl-N-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]pyrimidine-5-carboxamide', 'AKOS034414758', '4-ethyl-N-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]pyrimidine-5-carboxamide', None]	312.08341	2.3535500000000003	both	enamdisc	pluskal_enamine_5009_J19_id
BPYXUTXAXJIDCK-UONOGXRCSA-N	BPYXUTXAXJIDCK	CC(C)(C)CCS(=O)(=O)Nc1ccc(C2CC2C(=O)O)cc1	CC(C)(C)CCS(=O)(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1	AKOS034819641	['AKOS034819641', 'Z2763079310', 'rac-(1R,2R)-2-[4-(3,3-dimethylbutanesulfonamido)phenyl]cyclopropane-1-carboxylic acid', 'AKOS034819641', 'rac-(1R,2R)-2-[4-(3,3-dimethylbutanesulfonamido)phenyl]cyclopropane-1-carboxylic acid', None]	325.134779	2.61728	negative	enamdisc	pluskal_enamine_5009_J19_id
MFNQIVBNPPBYAW-UHFFFAOYSA-N	MFNQIVBNPPBYAW	O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2	O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2	Z413391588	['Z413391588', 'N-{3-[(1H-imidazol-1-yl)methyl]phenyl}-7-azabicyclo[2.2.1]heptane-7-carboxamide', 'Z413391588', 'N-{3-[(1H-imidazol-1-yl)methyl]phenyl}-7-azabicyclo[2.2.1]heptane-7-carboxamide', None]	296.163711	2.6547800000000006	both	enamdisc	pluskal_enamine_5009_J19_id
AVWKLXNCNXRDMC-UHFFFAOYSA-N	AVWKLXNCNXRDMC	CCc1nocc1CN(C)C(=O)c1cc2c(cc1)c(C)cc(=O)[nH]2	CCc1nocc1CN(C)C(=O)c1cc2c(cc1)c(C)cc(=O)[nH]2	Z2232091824	['Z2232091824', 'N-[(3-ethyl-1,2-oxazol-4-yl)methyl]-N,4-dimethyl-2-oxo-1,2-dihydroquinoline-7-carboxamide', 'Z2232091824', 'N-[(3-ethyl-1,2-oxazol-4-yl)methyl]-N,4-dimethyl-2-oxo-1,2-dihydroquinoline-7-carboxamide', None]	325.142641	2.9117500000000005	both	enamdisc	pluskal_enamine_5009_J20_id
XXDNERVOZQYKEV-SNVBAGLBSA-N	XXDNERVOZQYKEV	CCNC(=O)NC(C)c1cc(F)c(-n2cccn2)cc1	CCNC(=O)N[C@H](C)c1cc(F)c(-n2cccn2)cc1	Z2218669536	['Z2218669536', '3-ethyl-1-[(1R)-1-[3-fluoro-4-(1H-pyrazol-1-yl)phenyl]ethyl]urea', 'Z2218669536', '3-ethyl-1-[(1R)-1-[3-fluoro-4-(1H-pyrazol-1-yl)phenyl]ethyl]urea', None]	276.138639	2.146780000000001	both	enamdisc	pluskal_enamine_5009_J20_id
SOUMPYPYGPHCKZ-UHFFFAOYSA-N	SOUMPYPYGPHCKZ	Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12	Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12	AKOS033135776	['AKOS033135776', 'Z1173678226', '3-methyl-1-(3-{3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one', 'AKOS033135776', '3-methyl-1-(3-{3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one', None]	381.216475	1.709479999999999	both	enamdisc	pluskal_enamine_5009_J20_id
FNMHSKGSFHEPIN-UHFFFAOYSA-N	FNMHSKGSFHEPIN	CN1CCNC(=O)C12CCNCC2	CN1CCNC(=O)C12CCNCC2	1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one	"['1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one' '1268334-95-7'
 'starbld0018748' 'SCHEMBL19329547' 'AKOS006318735' 'CS-0444057'
 'EN300-8087224' '1609395-33-6'
 '1-Methyl-1,4,9-triazaspiro[5.5]undecan-5-one dihydrochloride'
 '1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;dihydrochloride'
 'MFCD26959619' 'AKOS027426531' 'AT30068' 'BS-40120' 'CS-0447527'
 'EN300-19309435' '1-Methyl-1,4,9-triazaspiro[5.5]undecan-5-one diHCl'
 'Z3013892966' '1-METHYL-1,4,9-TRIAZASPIRO[5.5]UNDECAN-5-ONE 2HCL'
 '1-Methyl-1,4,9-triazaspiro[5.5]undecan-5-onedihydrochloride']"	183.137162	-0.8297999999999988	positive	enamdisc	pluskal_enamine_5009_J20_id
BXCIKHLFMRYKSS-UHFFFAOYSA-N	BXCIKHLFMRYKSS	CC(C)CCOc1c(F)cc(NC(=O)N2CCC(C(=O)O)C2)cc1	CC(C)CCOc1c(F)cc(NC(=O)N2CCC(C(=O)O)C2)cc1	Z2493065959	['Z2493065959', '1-{[3-fluoro-4-(3-methylbutoxy)phenyl]carbamoyl}pyrrolidine-3-carboxylic acid', 'Z2493065959', '1-{[3-fluoro-4-(3-methylbutoxy)phenyl]carbamoyl}pyrrolidine-3-carboxylic acid', None]	338.164185	2.345980000000001	both	enamdisc	pluskal_enamine_5009_J20_id
OJGGQOONKACTPD-AAEUAGOBSA-N	OJGGQOONKACTPD	N#CCCCNC(=O)C1Cc2ccccc2OC1C(F)(F)F	N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F	rac-(2R,3R)-N-(3-cyanopropyl)-2-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide	['rac-(2R,3R)-N-(3-cyanopropyl)-2-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide']	312.108562	2.07146	both	enamdisc	pluskal_enamine_5009_J20_id
RNBCNTSKWRLFAQ-UHFFFAOYSA-N	RNBCNTSKWRLFAQ	COC(C)(C)C(=O)NCC1(N2CCCCC2)CCCCC1	COC(C)(C)C(=O)NCC1(N2CCCCC2)CCCCC1	AKOS033113910	['AKOS033113910', '2-methoxy-2-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide', 'AKOS033113910', '2-methoxy-2-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide', None]	296.246378	2.7164	positive	enamdisc	pluskal_enamine_5009_J20_id
CAYUDHRWKSJPOB-UHFFFAOYSA-N	CAYUDHRWKSJPOB	CN1C(=O)CCc2c1ccc(NS(=O)(=O)c1cc(F)cc(F)c1)c2	CN1C(=O)CCc2c1ccc(NS(=O)(=O)c1cc(F)cc(F)c1)c2	F6089-3184	['F6089-3184', '3,5-difluoro-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide', '3,5-difluoro-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzene-1-sulfonamide', 'F6089-3184', '3,5-difluoro-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzene-1-sulfonamide', None]	352.06932	1.75066	negative	enamdisc	pluskal_enamine_5009_J20_id
FCDDJVBDANHRFW-UHFFFAOYSA-N	FCDDJVBDANHRFW	CC(C)C(C)(C)S(=O)(=O)Cc1cc(C(F)(F)F)nn1C	CC(C)C(C)(C)S(=O)(=O)Cc1cc(C(F)(F)F)nn1C	CHEMBL4915064	['CHEMBL4915064', 'Z2982472741', '5-[(2,3-dimethylbutane-2-sulfonyl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole', 'CHEMBL4915064', '5-[(2,3-dimethylbutane-2-sulfonyl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole', None]	312.111934	2.6788800000000004	negative	enamdisc	pluskal_enamine_5009_J21_id
SHMUEQSBPWJJPA-UHFFFAOYSA-N	SHMUEQSBPWJJPA	Cc1cc(C(=O)NCC(C)(O)C(=O)O)c(F)cc1	Cc1cc(C(=O)NCC(C)(O)C(=O)O)c(F)cc1	AKOS015517521	['AKOS015517521', 'Z1270411738', '3-[(2-fluoro-5-methylphenyl)formamido]-2-hydroxy-2-methylpropanoic acid', 'AKOS015517521', '3-[(2-fluoro-5-methylphenyl)formamido]-2-hydroxy-2-methylpropanoic acid', None]	255.090686	0.5900999999999994	both	enamdisc	pluskal_enamine_5009_J21_id
MQRAXDIFYJBZCA-UHFFFAOYSA-N	MQRAXDIFYJBZCA	O=C(O)C(NS(=O)(=O)c1cccs1)c1ccccc1	O=C(O)C(NS(=O)(=O)c1cccs1)c1ccccc1	phenyl[(thien-2-ylsulfonyl)amino]acetic acid	"['phenyl[(thien-2-ylsulfonyl)amino]acetic acid' '1103529-64-1'
 '2-Phenyl-2-(thiophene-2-sulfonamido)acetic acid'
 '2-phenyl-2-(thiophen-2-ylsulfonylamino)acetic acid' 'DTXSID001246540'
 'MFCD09050442' 'AKOS000133940' 'AKOS016345443' 'LS-02301'
 '2-Phenyl-2-(thiophene-2-sulfonamido)aceticacid' 'EN300-7385051'
 'Z228711988']"	297.01295	1.68958	negative	enamdisc	pluskal_enamine_5009_J21_id
MGLOWKDLXWCULN-UHFFFAOYSA-N	MGLOWKDLXWCULN	Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1	Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1	Z441777860	['Z441777860', 'N-(5-chloro-2-methylphenyl)-5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxamide', 'Z441777860', 'N-(5-chloro-2-methylphenyl)-5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxamide', None]	382.075406	2.9338900000000017	both	enamdisc	pluskal_enamine_5009_J21_id
DSANZOZAJREFNR-UHFFFAOYSA-N	DSANZOZAJREFNR	O=S(=O)(Cc1ccc(C(F)F)cc1)NCC1(c2ccccn2)CC1	O=S(=O)(Cc1ccc(C(F)F)cc1)NCC1(c2ccccn2)CC1	Z2218492297	['Z2218492297', '1-[4-(difluoromethyl)phenyl]-N-{[1-(pyridin-2-yl)cyclopropyl]methyl}methanesulfonamide', 'Z2218492297', '1-[4-(difluoromethyl)phenyl]-N-{[1-(pyridin-2-yl)cyclopropyl]methyl}methanesulfonamide', None]	352.105705	3.0062700000000016	positive	enamdisc	pluskal_enamine_5009_J21_id
NGDPDKDEDRSMHA-UHFFFAOYSA-N	NGDPDKDEDRSMHA	O=C(O)c1nc(N2CCCC(C(=O)Nc3ccccc3)C2)ccc1	O=C(O)c1nc(N2CCCC(C(=O)Nc3ccccc3)C2)ccc1	Z2358615918	['Z2358615918', '6-[3-(phenylcarbamoyl)piperidin-1-yl]pyridine-2-carboxylic acid', 'Z2358615918', '6-[3-(phenylcarbamoyl)piperidin-1-yl]pyridine-2-carboxylic acid', None]	325.142641	1.8189699999999995	both	enamdisc	pluskal_enamine_5009_J21_id
FOOUBPFNGDZZSN-UHFFFAOYSA-N	FOOUBPFNGDZZSN	Cc1cc2c(cc1)[nH]c(C(=O)NC1CCCc3c1cnn3CCO)c2	Cc1cc2c(cc1)[nH]c(C(=O)NC1CCCc3c1cnn3CCO)c2	AKOS034312576	['AKOS034312576', 'Z424646658', 'N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methyl-1H-indole-2-carboxamide', 'N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-methyl-1H-indole-2-carboxamide', 'AKOS034312576', 'N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-methyl-1H-indole-2-carboxamide', None]	338.174276	1.82526	both	enamdisc	pluskal_enamine_5009_J21_id
CEILDPXROWGRKC-UHFFFAOYSA-N	CEILDPXROWGRKC	CCC1CN(S(=O)(=O)C(C)C)CCC1NC(C)=O	CCC1CN(S(=O)(=O)C(C)C)CCC1NC(C)=O	Z1440710007	['Z1440710007', 'N-[3-ethyl-1-(propane-2-sulfonyl)piperidin-4-yl]acetamide', 'Z1440710007', 'N-[3-ethyl-1-(propane-2-sulfonyl)piperidin-4-yl]acetamide', None]	276.150764	0.9611999999999996	both	enamdisc	pluskal_enamine_5009_J21_id
LPSXQVZHPNOKKE-UHFFFAOYSA-N	LPSXQVZHPNOKKE	CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1	CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1	1097822-39-3	['1097822-39-3', '2-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid', 'AKOS008945002', 'EN300-7544696', 'Z45715638', '2-[N-methyl4-(trifluoromethyl)benzenesulfonamido]acetic acid', '2-[N-methyl-4-(trifluoromethyl)benzenesulfonamido]acetic acid', '1097822-39-3', '2-[N-methyl-4-(trifluoromethyl)benzenesulfonamido]acetic acid', None]	297.028263	1.2477800000000003	negative	enamdisc	pluskal_enamine_5009_J22_id
QOVMESHRTRCUCG-UHFFFAOYSA-N	QOVMESHRTRCUCG	CS(=O)(=O)N1CCc2c1ccc(C(=O)N1CCCC(C(=O)O)C1)c2	CS(=O)(=O)N1CCc2c1ccc(C(=O)N1CCCC(C(=O)O)C1)c2	AKOS022144871	['AKOS022144871', '1-{[1-(methylsulfonyl)-2,3-dihydro-1H-indol-5-yl]carbonyl}piperidine-3-carboxylic acid', '1-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-carbonyl)piperidine-3-carboxylic acid', 'AKOS022144871', '1-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-carbonyl)piperidine-3-carboxylic acid', None]	352.109293	0.4554699999999995	both	enamdisc	pluskal_enamine_5009_J22_id
VFSNTDLMUJDBOO-UHFFFAOYSA-N	VFSNTDLMUJDBOO	NC1CCCC1CNC(=O)NCC(CO)c1ccc(Cl)cc1	NC1CCCC1CNC(=O)NCC(CO)c1ccc(Cl)cc1	Z2873510819	['Z2873510819', '3-[(2-aminocyclopentyl)methyl]-1-[2-(4-chlorophenyl)-3-hydroxypropyl]urea', 'Z2873510819', '3-[(2-aminocyclopentyl)methyl]-1-[2-(4-chlorophenyl)-3-hydroxypropyl]urea', None]	325.155705	1.7877899999999998	both	enamdisc	pluskal_enamine_5009_J22_id
XBFAHPFGGMBIIN-UHFFFAOYSA-N	XBFAHPFGGMBIIN	CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12	CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12	Z751549272	['Z751549272', 'N-ethyl-2-{methyl[2-(trifluoromethyl)quinazolin-4-yl]amino}acetamide', 'Z751549272', 'N-ethyl-2-{methyl[2-(trifluoromethyl)quinazolin-4-yl]amino}acetamide', None]	312.119796	1.35716	both	enamdisc	pluskal_enamine_5009_J22_id
ZHKAAKOWVXDIDU-UHFFFAOYSA-N	ZHKAAKOWVXDIDU	CC1CN(C(=O)C2CCCc3c2cn[nH]3)CC(=O)N1C	CC1CN(C(=O)C2CCCc3c2cn[nH]3)CC(=O)N1C	Z2004905369	['Z2004905369', '1,6-dimethyl-4-(4,5,6,7-tetrahydro-1H-indazole-4-carbonyl)piperazin-2-one', 'Z2004905369', '1,6-dimethyl-4-(4,5,6,7-tetrahydro-1H-indazole-4-carbonyl)piperazin-2-one', None]	276.158626	0.4092799999999995	positive	enamdisc	pluskal_enamine_5009_J22_id
WDGPIEFEXNRRQG-MRXNPFEDSA-N	WDGPIEFEXNRRQG	O=C1CCCC(C(=O)Nc2ccc(-c3ncc4CCCCn43)cc2)N1	O=C1CCC[C@H](C(=O)Nc2ccc(-c3ncc4CCCCn43)cc2)N1	Z1996268860	['Z1996268860', '(2R)-N-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-3-yl}phenyl)-6-oxopiperidine-2-carboxamide', 'Z1996268860', '(2R)-N-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-3-yl}phenyl)-6-oxopiperidine-2-carboxamide', None]	338.174276	1.67826	both	enamdisc	pluskal_enamine_5009_J22_id
LXVPNOHKEASSTG-UHFFFAOYSA-N	LXVPNOHKEASSTG	NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1	NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1	Z2465903768	"['Z2465903768'
 '5-Sulfamoyl-2-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]benzoic acid']"	382.081027	1.0365700000000002	both	enamdisc	pluskal_enamine_5009_J22_id
ZYCOWZJEHURPTB-UHFFFAOYSA-N	ZYCOWZJEHURPTB	O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1	O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1	AKOS017038621	"['AKOS017038621' 'N-[4-(difluoromethoxy)phenyl]cyclopentanecarboxamide'
 'Z27081045']"	255.107085	2.5736800000000004	both	enamdisc	pluskal_enamine_5009_J22_id
IJZYKOHRRPWEIU-UHFFFAOYSA-N	IJZYKOHRRPWEIU	CCNC(=O)c1ccc(NC(=O)N2CCCC2c2cnccc2)cc1	CCNC(=O)c1ccc(NC(=O)N2CCCC2c2cnccc2)cc1	AKOS034479161	['AKOS034479161', 'Z595412758', 'N-[4-(ethylcarbamoyl)phenyl]-2-pyridin-3-ylpyrrolidine-1-carboxamide', 'N-[4-(ethylcarbamoyl)phenyl]-2-(pyridin-3-yl)pyrrolidine-1-carboxamide', 'AKOS034479161', 'N-[4-(ethylcarbamoyl)phenyl]-2-(pyridin-3-yl)pyrrolidine-1-carboxamide', None]	338.174276	2.7102700000000004	both	enamdisc	pluskal_enamine_5009_K3_id
QGZZUTQCJOMSMD-UHFFFAOYSA-N	QGZZUTQCJOMSMD	O=C(NCC(=O)N1CCC(c2noc3c2ccc(F)c3)CC1)c1cnccc1	O=C(NCC(=O)N1CCC(c2noc3c2ccc(F)c3)CC1)c1cnccc1	AKOS033786943	['AKOS033786943', 'Z2178247912', 'N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]pyridine-3-carboxamide', 'N-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyridine-3-carboxamide', 'AKOS033786943', 'N-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyridine-3-carboxamide', None]	382.144119	1.96006	both	enamdisc	pluskal_enamine_5009_K3_id
BUCHUYOPHINHGV-UHFFFAOYSA-N	BUCHUYOPHINHGV	O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1	O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1	AKOS033333909	['AKOS033333909', 'Z1426920248', '1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethan-1-one', 'AKOS033333909', '1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethan-1-one', None]	325.167794	2.477570000000001	both	enamdisc	pluskal_enamine_5009_K3_id
UHQBASGQPCJKFY-UHFFFAOYSA-N	UHQBASGQPCJKFY	O=C(NCC1CCCO1)C1CCCCN1S(=O)(=O)c1ccccc1	O=C(NCC1CCCO1)C1CCCCN1S(=O)(=O)c1ccccc1	AKOS008464620	['AKOS008464620', 'Z27765661', '1-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)piperidine-2-carboxamide', '1-(benzenesulfonyl)-N-[(oxolan-2-yl)methyl]piperidine-2-carboxamide', 'AKOS008464620', '1-(benzenesulfonyl)-N-[(oxolan-2-yl)methyl]piperidine-2-carboxamide', None]	352.145678	1.4169899999999995	positive	enamdisc	pluskal_enamine_5009_K3_id
ZQDMFRCRZPAAGW-UHFFFAOYSA-N	ZQDMFRCRZPAAGW	O=C(O)CCCNc1nc2ccccc2o1	O=C(O)CCCNc1nc2ccccc2o1	4-[(1,3-benzoxazol-2-yl)amino]butanoic acid	"['4-[(1,3-benzoxazol-2-yl)amino]butanoic acid' '1184454-11-2'
 'AKOS010194476' '4-(Benzo[d]oxazol-2-ylamino)butanoic acid' 'G50752'
 'EN300-10222469' 'EN300-27736125' 'Z4912521217'
 '4-[(1,3-benzoxazol-2-yl)amino]butanoic acid hydrochloride'
 '2613381-67-0']"	220.084792	1.29547	both	enamdisc	pluskal_enamine_5009_K3_id
NSCQQUSLTVPCEA-UHFFFAOYSA-N	NSCQQUSLTVPCEA	OC1(Cc2cn(-c3cc(Cl)c(Cl)cc3)nn2)CCC1	OC1(Cc2cn(-c3cc(Cl)c(Cl)cc3)nn2)CCC1	Z2527319611	['Z2527319611', '1-{[1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]methyl}cyclobutan-1-ol', 'Z2527319611', '1-{[1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]methyl}cyclobutan-1-ol', None]	297.043567	2.78688	both	enamdisc	pluskal_enamine_5009_K3_id
SYGNUQKHQZCSMU-LSDHHAIUSA-N	SYGNUQKHQZCSMU	Cn1cc(C2CN(CCC(C)(C)C3CC3)CC2N)cn1	Cn1cc([C@@H]2CN(CCC(C)(C)C3CC3)C[C@H]2N)cn1	AKOS034813903	['AKOS034813903', 'Z2505086307', 'rac-(3R,4S)-1-(3-cyclopropyl-3-methylbutyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-3-amine', 'AKOS034813903', 'rac-(3R,4S)-1-(3-cyclopropyl-3-methylbutyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-3-amine', None]	276.231397	1.91819	positive	enamdisc	pluskal_enamine_5009_K3_id
RQHWALUGQPUBJJ-UHFFFAOYSA-N	RQHWALUGQPUBJJ	COCC1(O)CCN(C(=O)Nc2c(C)cc(Cl)cc2)CC1	COCC1(O)CCN(C(=O)Nc2c(C)cc(Cl)cc2)CC1	AKOS033403069	['AKOS033403069', 'Z1530946416', 'N-(4-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide', 'AKOS033403069', 'N-(4-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide', None]	312.12407	2.2183	both	enamdisc	pluskal_enamine_5009_K3_id
XMBNJULKKJYSAZ-UHFFFAOYSA-N	XMBNJULKKJYSAZ	CC(C)c1nc(C2CN(C(=O)c3nc4ccccc4cc3)CCO2)no1	CC(C)c1nc(C2CN(C(=O)c3nc4ccccc4cc3)CCO2)no1	AKOS033481470	['AKOS033481470', 'Z1626810503', '2-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carbonyl}quinoline', 'AKOS033481470', '2-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carbonyl}quinoline', None]	352.15354	2.36235	positive	enamdisc	pluskal_enamine_5009_K4_id
RSFHXHZNLRBKHC-UHFFFAOYSA-N	RSFHXHZNLRBKHC	Cc1c(C(=O)NCc2ccc(C(C)C)cc2)cc(C(=O)O)cn1	Cc1c(C(=O)NCc2ccc(C(C)C)cc2)cc(C(=O)O)cn1	Z2755271258	['Z2755271258', '6-methyl-5-({[4-(propan-2-yl)phenyl]methyl}carbamoyl)pyridine-3-carboxylic acid', 'Z2755271258', '6-methyl-5-({[4-(propan-2-yl)phenyl]methyl}carbamoyl)pyridine-3-carboxylic acid', None]	312.147393	2.8680700000000003	both	enamdisc	pluskal_enamine_5009_K4_id
XCCKHZDBVUWCNG-UHFFFAOYSA-N	XCCKHZDBVUWCNG	Cc1c(C)c(N2CCC(S(=O)(=O)N3CCCCC3)CC2)ncn1	Cc1c(C)c(N2CCC(S(=O)(=O)N3CCCCC3)CC2)ncn1	Z2976085301	['Z2976085301', '4,5-Dimethyl-6-(4-piperidin-1-ylsulfonylpiperidin-1-yl)pyrimidine', '4,5-dimethyl-6-[4-(piperidine-1-sulfonyl)piperidin-1-yl]pyrimidine', 'Z2976085301', '4,5-dimethyl-6-[4-(piperidine-1-sulfonyl)piperidin-1-yl]pyrimidine', None]	338.177647	1.3879099999999995	positive	enamdisc	pluskal_enamine_5009_K4_id
HYCJFNOXOLGCAO-UHFFFAOYSA-N	HYCJFNOXOLGCAO	CCc1ccc(CCNC(=O)c2ccc(C3(O)COC3)cc2)cc1	CCc1ccc(CCNC(=O)c2ccc(C3(O)COC3)cc2)cc1	AKOS034140923	"['AKOS034140923' 'Z3071552981'
 'N-[2-(4-ethylphenyl)ethyl]-4-(3-hydroxyoxetan-3-yl)benzamide']"	325.167794	2.22046	both	enamdisc	pluskal_enamine_5009_K4_id
MQENLIDKMOPHIF-UHFFFAOYSA-N	MQENLIDKMOPHIF	CN1CCC(NC(=O)c2c(Br)cccn2)CC1	CN1CCC(NC(=O)c2c(Br)cccn2)CC1	3-Bromo-N-(1-methylpiperidin-4-yl)picolinamide	['3-Bromo-N-(1-methylpiperidin-4-yl)picolinamide', 'A1-36994', 'Z1944110546', '3-bromo-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide', '3-Bromo-N-(1-methylpiperidin-4-yl)picolinamide', '3-bromo-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide', None]	297.047674	1.61339	positive	enamdisc	pluskal_enamine_5009_K4_id
VDZYGPQMWAYFPI-UHFFFAOYSA-N	VDZYGPQMWAYFPI	O=C(O)c1cccc(CNC(=O)c2ccccn2)c1	O=C(O)c1cccc(CNC(=O)c2ccccn2)c1	AKOS010116231	['AKOS010116231', '3-[(pyridine-2-carbonylamino)methyl]benzoic acid', 'Z600504336', '3-{[(pyridin-2-yl)formamido]methyl}benzoic acid', 'AKOS010116231', '3-{[(pyridin-2-yl)formamido]methyl}benzoic acid', None]	256.084792	1.54567	both	enamdisc	pluskal_enamine_5009_K4_id
BAGLOGBOJMOAHX-UHFFFAOYSA-N	BAGLOGBOJMOAHX	CCCc1nnc(NC(=O)c2ccccc2OC)s1	CCCc1nnc(NC(=O)c2ccccc2OC)s1	Oprea1_340436	"['Oprea1_340436' 'AKOS002950424' 'Z52425556'
 '2-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide']"	277.088498	1.79906	positive	enamdisc	pluskal_enamine_5009_K4_id
SUERNIDJXRCISS-UHFFFAOYSA-N	SUERNIDJXRCISS	O=C(CN1CCOCC1)N1CCN(c2nc3ccccc3n3nnnc23)CC1	O=C(CN1CCOCC1)N1CCN(c2nc3ccccc3n3nnnc23)CC1	Z2967828567	['Z2967828567', '2-(morpholin-4-yl)-1-(4-{[1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-yl}piperazin-1-yl)ethan-1-one', 'Z2967828567', '2-(morpholin-4-yl)-1-(4-{[1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-yl}piperazin-1-yl)ethan-1-one', None]	382.186572	-1.3699399999999955	positive	enamdisc	pluskal_enamine_5009_K4_id
QRMWFJWAXVRHAX-UHFFFAOYSA-N	QRMWFJWAXVRHAX	CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C	CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C	AKOS033727869	['AKOS033727869', 'Z2004906679', '3-(3,4-dimethyl-5-oxopiperazine-1-carbonyl)pyrazine-2-carboxamide', 'AKOS033727869', '3-(3,4-dimethyl-5-oxopiperazine-1-carbonyl)pyrazine-2-carboxamide', None]	277.117489	-1.2312199999999989	positive	enamdisc	pluskal_enamine_5009_K5_id
YKNAXQANUNORHQ-UHFFFAOYSA-N	YKNAXQANUNORHQ	CNC(=O)c1cc(C(=O)N2CCCCC2c2ccn[nH]2)ccc1	CNC(=O)c1cc(C(=O)N2CCCCC2c2ccn[nH]2)ccc1	Z2087861423	['Z2087861423', 'N-methyl-3-[2-(1H-pyrazol-3-yl)piperidine-1-carbonyl]benzamide', 'Z2087861423', 'N-methyl-3-[2-(1H-pyrazol-3-yl)piperidine-1-carbonyl]benzamide', None]	312.158626	1.97257	both	enamdisc	pluskal_enamine_5009_K5_id
JVKSESAXDPKDLC-UHFFFAOYSA-N	JVKSESAXDPKDLC	Cc1cnc(NCC2(S(N)(=O)=O)CCC2)nc1	Cc1cnc(NCC2(S(N)(=O)=O)CCC2)nc1	Z2865512185	['Z2865512185', '1-[[(5-Methylpyrimidin-2-yl)amino]methyl]cyclobutane-1-sulfonamide', '1-{[(5-methylpyrimidin-2-yl)amino]methyl}cyclobutane-1-sulfonamide', 'Z2865512185', '1-{[(5-methylpyrimidin-2-yl)amino]methyl}cyclobutane-1-sulfonamide', None]	256.099397	-0.0272000000000003	positive	enamdisc	pluskal_enamine_5009_K5_id
QISVKQISXHGPBA-UHFFFAOYSA-N	QISVKQISXHGPBA	CCc1nc(C2CN(C(=O)c3ccc(OC)cc3)Cc3c2[nH]nc3)n[nH]1	CCc1nc(C2CN(C(=O)c3ccc(OC)cc3)Cc3c2[nH]nc3)n[nH]1	Z3414180377	['Z3414180377', '3-ethyl-5-[5-(4-methoxybenzoyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-7-yl]-4H-1,2,4-triazole', 'Z3414180377', '3-ethyl-5-[5-(4-methoxybenzoyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-7-yl]-4H-1,2,4-triazole', None]	352.164774	1.15074	both	enamdisc	pluskal_enamine_5009_K5_id
VQMCAIGQFYFKCE-UHFFFAOYSA-N	VQMCAIGQFYFKCE	Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1	Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1	AKOS033808607	['AKOS033808607', 'Z2228631613', '1-(2,3-dimethylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyridine-6-carbonyl}piperazine', 'AKOS033808607', '1-(2,3-dimethylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyridine-6-carbonyl}piperazine', None]	338.210661	1.8664	positive	enamdisc	pluskal_enamine_5009_K5_id
AYZNWAJQDJVZMI-UHFFFAOYSA-N	AYZNWAJQDJVZMI	Cc1nc(N2CC(S(C)(=O)=O)C2)c2c(C)csc2n1	Cc1nc(N2CC(S(C)(=O)=O)C2)c2c(C)csc2n1	AKOS033730768	['AKOS033730768', '1-{2,5-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methanesulfonylazetidine', 'AKOS033730768', '1-{2,5-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methanesulfonylazetidine', None]	297.060569	0.6228899999999999	positive	enamdisc	pluskal_enamine_5009_K5_id
JLLKGWUFFGCHSK-UHFFFAOYSA-N	JLLKGWUFFGCHSK	Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1	Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1	Z1522245195	['Z1522245195', 'Z1522270674', '4-methyl-2-phenyl-N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]pyrimidine-5-carboxamide', 'Z1522245195', '4-methyl-2-phenyl-N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]pyrimidine-5-carboxamide', None]	325.179027	2.24348	both	enamdisc	pluskal_enamine_5009_K5_id
DLWOLRLCJBCVEY-UHFFFAOYSA-N	DLWOLRLCJBCVEY	O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1	O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1	AKOS026131230	['AKOS026131230', 'Z1603491453', '1-[3-(oxane-3-amido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid', 'AKOS026131230', '1-[3-(oxane-3-amido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid', None]	383.109291	2.2743600000000006	both	enamdisc	pluskal_enamine_5009_K5_id
XETJBGGIHPRBJZ-UHFFFAOYSA-N	XETJBGGIHPRBJZ	O=C1NCCc2c(F)c(NC(=O)N3CCCC3)ccc12	O=C1NCCc2c(F)c(NC(=O)N3CCCC3)ccc12	N-(5-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidine-1-carboxamide	['N-(5-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidine-1-carboxamide']	277.122655	1.2492699999999997	positive	enamdisc	pluskal_enamine_5009_K6_id
KPWIJYODZHRGFL-DOMZBBRYSA-N	KPWIJYODZHRGFL	Cc1nnc(N(C)C)c(NC(=O)NC2Cc3ccccc3C2C)c1	Cc1nnc(N(C)C)c(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c1	rac-1-[3-(dimethylamino)-6-methylpyridazin-4-yl]-3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]urea	['rac-1-[3-(dimethylamino)-6-methylpyridazin-4-yl]-3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]urea']	325.19026	1.77557	both	enamdisc	pluskal_enamine_5009_K6_id
QEXXKDMGNIZNMZ-UHFFFAOYSA-N	QEXXKDMGNIZNMZ	O=C(Cc1cnccc1)NC(CO)c1ccccc1	O=C(Cc1cnccc1)NC(CO)c1ccccc1	AKOS012484746	['AKOS012484746', 'N-(2-hydroxy-1-phenylethyl)-2-pyridin-3-ylacetamide', 'Z1097084349', 'N-(2-hydroxy-1-phenylethyl)-2-(pyridin-3-yl)acetamide', 'AKOS012484746', 'N-(2-hydroxy-1-phenylethyl)-2-(pyridin-3-yl)acetamide', None]	256.121178	1.36448	both	enamdisc	pluskal_enamine_5009_K6_id
YTQPBCZOSJAHJF-UHFFFAOYSA-N	YTQPBCZOSJAHJF	CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1	CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1	Z1204036320	['Z1204036320', 'N-(2-ethoxypyridin-3-yl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Z1204036320', 'N-(2-ethoxypyridin-3-yl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	297.122575	0.9170699999999996	positive	enamdisc	pluskal_enamine_5009_K6_id
UNUDVYCXSQFILS-UHFFFAOYSA-N	UNUDVYCXSQFILS	CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1	CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1	AKOS033312612	['AKOS033312612', 'Z1401291591', '3-phenyl-1-(3-{[2-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-1-yl)propan-1-one', 'AKOS033312612', '3-phenyl-1-(3-{[2-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-1-yl)propan-1-one', None]	338.210661	2.7555700000000014	both	enamdisc	pluskal_enamine_5009_K6_id
YVNFSMNTSYWAAA-UHFFFAOYSA-N	YVNFSMNTSYWAAA	O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1	O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1	AKOS034583969	['AKOS034583969', 'Z778760636', 'N-[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide', 'AKOS034583969', 'N-[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide', None]	383.151492	0.0661900000000013	both	enamdisc	pluskal_enamine_5009_K6_id
UXUYUXFRWQMGRU-UHFFFAOYSA-N	UXUYUXFRWQMGRU	Cc1c(C2(c3noc(C4CCc5c(C4)n(C)nc5)n3)CC2)cc(F)cc1	Cc1c(C2(c3noc(C4CCc5c(C4)n(C)nc5)n3)CC2)cc(F)cc1	Z2160594829	['Z2160594829', '6-{3-[1-(5-fluoro-2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole', 'Z2160594829', '6-{3-[1-(5-fluoro-2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole', None]	352.16994	3.2747600000000023	positive	enamdisc	pluskal_enamine_5009_K6_id
LFELKCSZIMQLIX-UHFFFAOYSA-N	LFELKCSZIMQLIX	O=C(Nc1cccc(Cn2cccn2)c1)N1C2CCC1COC2	O=C(Nc1cccc(Cn2cccn2)c1)N1C2CCC1COC2	Z2311857725	['Z2311857725', 'N-{3-[(1H-pyrazol-1-yl)methyl]phenyl}-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide', 'Z2311857725', 'N-{3-[(1H-pyrazol-1-yl)methyl]phenyl}-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide', None]	312.158626	1.89118	both	enamdisc	pluskal_enamine_5009_K6_id
DPIKJMQUXRHVNW-UHFFFAOYSA-N	DPIKJMQUXRHVNW	Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1C1COCCN1C	Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1C1COCCN1C	Z2608191564	['Z2608191564', '3-{3,5-dimethyl-1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-1H-pyrazol-4-yl}-4-methylmorpholine', 'Z2608191564', '3-{3,5-dimethyl-1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-1H-pyrazol-4-yl}-4-methylmorpholine', None]	352.189926	2.6074800000000007	positive	enamdisc	pluskal_enamine_5009_K7_id
QYLAQHCAZGYAQW-UHFFFAOYSA-N	QYLAQHCAZGYAQW	NCCOc1ccc(NC(=O)C2CCC(=O)NC2)cc1	NCCOc1ccc(NC(=O)C2CCC(=O)NC2)cc1	Z1649574432	['Z1649574432', 'N-[4-(2-aminoethoxy)phenyl]-6-oxopiperidine-3-carboxamide', 'Z1649574432', 'N-[4-(2-aminoethoxy)phenyl]-6-oxopiperidine-3-carboxamide', None]	277.142641	-0.3542200000000002	both	enamdisc	pluskal_enamine_5009_K7_id
QOXNNPWQFJQDQA-UHFFFAOYSA-N	QOXNNPWQFJQDQA	CC1(O)CN(C(=O)c2cc3c(cc(C(F)(F)F)cc3)[nH]c2=O)C1	CC1(O)CN(C(=O)c2cc3c(cc(C(F)(F)F)cc3)[nH]c2=O)C1	Z2957851981	['Z2957851981', '3-(3-hydroxy-3-methylazetidine-1-carbonyl)-7-(trifluoromethyl)-1H-quinolin-2-one', '3-(3-hydroxy-3-methylazetidine-1-carbonyl)-7-(trifluoromethyl)-1,2-dihydroquinolin-2-one', 'Z2957851981', '3-(3-hydroxy-3-methylazetidine-1-carbonyl)-7-(trifluoromethyl)-1,2-dihydroquinolin-2-one', None]	326.087827	2.11575	both	enamdisc	pluskal_enamine_5009_K7_id
OHNKBYDEXSZJRK-FUHWJXTLSA-N	OHNKBYDEXSZJRK	COc1cccc(CC(=O)NC2c3ccccc3CC2O)c1	COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1	AKOS034828280	"['AKOS034828280' 'Z827254520'
 'N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxyphenyl)acetamide']"	297.136493	1.38566	both	enamdisc	pluskal_enamine_5009_K7_id
VTQNBLGOLZEIKJ-UHFFFAOYSA-N	VTQNBLGOLZEIKJ	NC(=O)c1c(N2CCC(Cc3ccccc3)CC2)cccc1F	NC(=O)c1c(N2CCC(Cc3ccccc3)CC2)cccc1F	Z2967428843	['Z2967428843' '2-(4-benzylpiperidin-1-yl)-6-fluorobenzamide']	312.163792	2.893670000000001	positive	enamdisc	pluskal_enamine_5009_K7_id
FPLSDAAFEXKKHS-UHFFFAOYSA-N	FPLSDAAFEXKKHS	Cc1c(C(=O)NCc2ccccc2)c(C)nc(N)n1	Cc1c(C(=O)NCc2ccccc2)c(C)nc(N)n1	2-amino-N-benzyl-4,6-dimethylpyrimidine-5-carboxamide	"['2-amino-N-benzyl-4,6-dimethylpyrimidine-5-carboxamide' '400076-42-8'
 'Oprea1_122769' 'AKOS015991998' 'CS-0288634' '12B-014' 'Z1614607123']"	256.132411	1.00619	positive	enamdisc	pluskal_enamine_5009_K7_id
KETACBUAWGTQEM-UHFFFAOYSA-N	KETACBUAWGTQEM	COc1ccccc1CN(CCO)C(=O)c1cc2c(cc1)N(C)C(C)C(=O)N2	COc1ccccc1CN(CCO)C(=O)c1cc2c(cc1)N(C)C(C)C(=O)N2	Z1350000866	['Z1350000866', 'N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide', 'Z1350000866', 'N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide', None]	383.184506	0.7736499999999997	both	enamdisc	pluskal_enamine_5009_K7_id
SGOZARVRZNBRDA-UHFFFAOYSA-N	SGOZARVRZNBRDA	CC1(CNC(=O)C2CCCOC2)CCN(C(=O)C2CCCOC2)C1	CC1(CNC(=O)C2CCCOC2)CCN(C(=O)C2CCCOC2)C1	CHEMBL4927229	['CHEMBL4927229', 'AKOS031670976', 'Z1997595173', 'N-{[3-methyl-1-(oxane-3-carbonyl)pyrrolidin-3-yl]methyl}oxane-3-carboxamide', 'CHEMBL4927229', 'N-{[3-methyl-1-(oxane-3-carbonyl)pyrrolidin-3-yl]methyl}oxane-3-carboxamide', None]	338.220557	1.1944000000000006	both	enamdisc	pluskal_enamine_5009_K7_id
WPMFPWRIAVCLRP-UHFFFAOYSA-N	WPMFPWRIAVCLRP	O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1	O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1	AKOS011635443	"['AKOS011635443' 'Z977622740'
 '5-BROMO-N-[(OXAN-4-YL)METHYL]THIOPHENE-2-SULFONAMIDE']"	338.959847	2.1074899999999994	negative	enamdisc	pluskal_enamine_5009_K8_id
QUKYJDHATZLWPT-UHFFFAOYSA-N	QUKYJDHATZLWPT	CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C	CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C	Z1511645068	['Z1511645068', '6-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z1511645068', '6-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	352.201159	1.8615499999999991	both	enamdisc	pluskal_enamine_5009_K8_id
RTYGZLJNMVCXMG-UHFFFAOYSA-N	RTYGZLJNMVCXMG	COc1ccc(C2CCCN2C(=O)c2cncnc2C)cc1	COc1ccc(C2CCCN2C(=O)c2cncnc2C)cc1	Z450368460	['Z450368460', '5-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylpyrimidine', 'Z450368460', '5-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylpyrimidine', None]	297.147727	2.14438	positive	enamdisc	pluskal_enamine_5009_K8_id
KLNRRMOYLVGBHN-UHFFFAOYSA-N	KLNRRMOYLVGBHN	O=C(Cn1nc2CCCCCn2c1=O)NCC(=O)N1CCc2ccccc2C1	O=C(Cn1nc2CCCCCn2c1=O)NCC(=O)N1CCc2ccccc2C1	Z1022498812	['Z1022498812', 'N-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide', 'Z1022498812', 'N-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide', None]	383.19574	1.2080600000000004	positive	enamdisc	pluskal_enamine_5009_K8_id
SBKYNUWCPWQEHW-UHFFFAOYSA-N	SBKYNUWCPWQEHW	O=C(c1nc2c(ccnc2)s1)N1CCN(c2nccnc2)CC1	O=C(c1nc2c(ccnc2)s1)N1CCN(c2nccnc2)CC1	CHEMBL4958762	['CHEMBL4958762', 'AKOS033808616', 'Z2228684825', '(4-Pyrazin-2-ylpiperazin-1-yl)-([1,3]thiazolo[4,5-c]pyridin-2-yl)methanone', '2-(4-{[1,3]thiazolo[4,5-c]pyridine-2-carbonyl}piperazin-1-yl)pyrazine', 'CHEMBL4958762', '2-(4-{[1,3]thiazolo[4,5-c]pyridine-2-carbonyl}piperazin-1-yl)pyrazine', None]	326.09498	0.57996	positive	enamdisc	pluskal_enamine_5009_K8_id
VDJLEKDIZHWBNV-UHFFFAOYSA-N	VDJLEKDIZHWBNV	COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2	COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2	Z1621796215	['Z1621796215', '4-(1H-imidazol-2-yl)-1-({5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl}methyl)piperidine', 'Z1621796215', '4-(1H-imidazol-2-yl)-1-({5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl}methyl)piperidine', None]	312.169859	1.0689499999999996	both	enamdisc	pluskal_enamine_5009_K8_id
HLUCPRWJBGOLQR-UHFFFAOYSA-N	HLUCPRWJBGOLQR	CNC(=O)C1CCCCN1C(=O)COc1cnccc1	CNC(=O)C1CCCCN1C(=O)COc1cnccc1	Z1092209420	['Z1092209420', 'N-methyl-1-[2-(pyridin-3-yloxy)acetyl]piperidine-2-carboxamide', 'Z1092209420', 'N-methyl-1-[2-(pyridin-3-yloxy)acetyl]piperidine-2-carboxamide', None]	277.142641	0.1250900000000001	both	enamdisc	pluskal_enamine_5009_K8_id
SDLPDXKAAKFILY-UHFFFAOYSA-N	SDLPDXKAAKFILY	CC(C)NC(=O)c1cc(N)ncc1Br	CC(C)NC(=O)c1cc(N)ncc1Br	Z1978114987	['Z1978114987', '2-amino-5-bromo-N-(propan-2-yl)pyridine-4-carboxamide', 'Z1978114987', '2-amino-5-bromo-N-(propan-2-yl)pyridine-4-carboxamide', None]	257.016374	1.12918	positive	enamdisc	pluskal_enamine_5009_K8_id
LDRYEHCQZJVCHB-UHFFFAOYSA-N	LDRYEHCQZJVCHB	Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1	Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1	MMV023227	"['MMV023227' 'CHEMBL582371' 'PD061278' 'SR-05000022735' 'SR-05000022735-1'
 'Z1939170527' 'N-benzyl-3-(4,5-dimethyl-1H-imidazol-2-yl)aniline']"	277.157898	3.380880000000002	both	enamdisc	pluskal_enamine_5009_K9_id
VFVSFAHHWIFHRD-UHFFFAOYSA-N	VFVSFAHHWIFHRD	O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1	O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1	AKOS015334483	['AKOS015334483', 'Z1269750604', '2-(2-chloro-6-fluorophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone', '2-(2-chloro-6-fluorophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]ethan-1-one', 'AKOS015334483', '2-(2-chloro-6-fluorophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]ethan-1-one', None]	257.061885	1.41759	positive	enamdisc	pluskal_enamine_5009_K9_id
HJUJXDKMXBHYID-UHFFFAOYSA-N	HJUJXDKMXBHYID	CCc1ccc(CN2CCCNC(=O)C2Cc2ccccc2)o1	CCc1ccc(CN2CCCNC(=O)C2Cc2ccccc2)o1	AKOS033807813	"['AKOS033807813' 'Z2227003416'
 '3-Benzyl-4-[(5-ethylfuran-2-yl)methyl]-1,4-diazepan-2-one']"	312.183778	2.6110700000000007	positive	enamdisc	pluskal_enamine_5009_K9_id
PHTQKKSDKQPWAE-UHFFFAOYSA-N	PHTQKKSDKQPWAE	O=C1OC(CSc2nc3c(cc(Br)cn3)[nH]2)CC12CC2	O=C1OC(CSc2nc3c(cc(Br)cn3)[nH]2)CC12CC2	Z1870279886	['Z1870279886', '6-[({6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}sulfanyl)methyl]-5-oxaspiro[2.4]heptan-4-one', 'Z1870279886', '6-[({6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}sulfanyl)methyl]-5-oxaspiro[2.4]heptan-4-one', None]	352.98336	2.3717700000000006	both	enamdisc	pluskal_enamine_5009_K9_id
PLXXUCHBFMFGPB-UHFFFAOYSA-N	PLXXUCHBFMFGPB	COc1ccc(C(NC(=O)c2nccc(C(=O)O)c2)C2CC2)cc1	COc1ccc(C(NC(=O)c2nccc(C(=O)O)c2)C2CC2)cc1	AKOS027166948	['AKOS027166948', 'Z2358661412', '2-{[cyclopropyl(4-methoxyphenyl)methyl]carbamoyl}pyridine-4-carboxylic acid', 'AKOS027166948', '2-{[cyclopropyl(4-methoxyphenyl)methyl]carbamoyl}pyridine-4-carboxylic acid', None]	326.126657	2.04296	both	enamdisc	pluskal_enamine_5009_K9_id
YVGOCYBSAXRZFM-UHFFFAOYSA-N	YVGOCYBSAXRZFM	Cc1nnc(-c2ccc(C(=O)N3CCC(C4CC4)C3)cc2)o1	Cc1nnc(-c2ccc(C(=O)N3CCC(C4CC4)C3)cc2)o1	Z1548684178	['Z1548684178', '2-[4-(3-cyclopropylpyrrolidine-1-carbonyl)phenyl]-5-methyl-1,3,4-oxadiazole', 'Z1548684178', '2-[4-(3-cyclopropylpyrrolidine-1-carbonyl)phenyl]-5-methyl-1,3,4-oxadiazole', None]	297.147727	2.4276800000000005	positive	enamdisc	pluskal_enamine_5009_K9_id
ADNQSVKGFOVISW-UHFFFAOYSA-N	ADNQSVKGFOVISW	O=C(NCC1COCCO1)c1c2c(Br)cccn2nc1	O=C(NCC1COCCO1)c1c2c(Br)cccn2nc1	Z2949428245	['Z2949428245', '4-bromo-N-(1,4-dioxan-2-ylmethyl)pyrazolo[1,5-a]pyridine-3-carboxamide', '4-bromo-N-[(1,4-dioxan-2-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide', 'Z2949428245', '4-bromo-N-[(1,4-dioxan-2-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide', None]	339.021853	0.9730800000000002	positive	enamdisc	pluskal_enamine_5009_K9_id
XOJYJQIDJMMWQX-UHFFFAOYSA-N	XOJYJQIDJMMWQX	COc1ccccc1CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1	COc1ccccc1CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1	Z1024533498	['Z1024533498', '8-[4-[(2-Methoxyphenyl)methyl]piperidin-1-yl]-3,7-dimethylpurine-2,6-dione', '8-{4-[(2-methoxyphenyl)methyl]piperidin-1-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'Z1024533498', '8-{4-[(2-methoxyphenyl)methyl]piperidin-1-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', None]	383.19574	1.90163	positive	enamdisc	pluskal_enamine_5009_K9_id
YHLBYZCMIFPHDM-UHFFFAOYSA-N	YHLBYZCMIFPHDM	COc1c(N2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)ccc(F)c1	COc1c(N2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)ccc(F)c1	AKOS033381113	['AKOS033381113', 'Z1498397644', '6-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'AKOS033381113', '6-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	384.159769	1.5504399999999994	both	enamdisc	pluskal_enamine_5009_K10_id
BPTPOYRUIXEOOC-FUHWJXTLSA-N	BPTPOYRUIXEOOC	CCc1cccc(CNC2CCC(=O)NC2c2cn(C)nc2)c1	CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cn(C)nc2)c1	rac-(5R,6S)-5-{[(3-ethylphenyl)methyl]amino}-6-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one	['rac-(5R,6S)-5-{[(3-ethylphenyl)methyl]amino}-6-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one']	312.195011	1.9278699999999995	positive	enamdisc	pluskal_enamine_5009_K10_id
IJQIKAWKUTUALP-UHFFFAOYSA-N	IJQIKAWKUTUALP	Cc1nnc(C2CCCN2C(=O)c2ccccc2)o1	Cc1nnc(C2CCCN2C(=O)c2ccccc2)o1	Z1461645787	['Z1461645787', '2-(1-benzoylpyrrolidin-2-yl)-5-methyl-1,3,4-oxadiazole', 'Z1461645787', '2-(1-benzoylpyrrolidin-2-yl)-5-methyl-1,3,4-oxadiazole', None]	257.116427	2.19119	positive	enamdisc	pluskal_enamine_5009_K10_id
VMYDIQBOFKFKRE-UHFFFAOYSA-N	VMYDIQBOFKFKRE	CCOc1nc(C(=O)N(CC)c2ncc(Br)cc2)co1	CCOc1nc(C(=O)N(CC)c2ncc(Br)cc2)co1	N-(5-bromopyridin-2-yl)-2-ethoxy-N-ethyl-1,3-oxazole-4-carboxamide	['N-(5-bromopyridin-2-yl)-2-ethoxy-N-ethyl-1,3-oxazole-4-carboxamide']	339.021853	1.99977	positive	enamdisc	pluskal_enamine_5009_K10_id
JDBNCJOVTNQZET-UHFFFAOYSA-N	JDBNCJOVTNQZET	Cc1nc(CS(=O)(=O)c2nccn2-c2cc(Cl)ccc2)cs1	Cc1nc(CS(=O)(=O)c2nccn2-c2cc(Cl)ccc2)cs1	Z1123235289	['Z1123235289', '4-({[1-(3-chlorophenyl)-1H-imidazol-2-yl]sulfonyl}methyl)-2-methyl-1,3-thiazole', 'Z1123235289', '4-({[1-(3-chlorophenyl)-1H-imidazol-2-yl]sulfonyl}methyl)-2-methyl-1,3-thiazole', None]	353.005946	2.8570800000000016	positive	enamdisc	pluskal_enamine_5009_K10_id
YUEVFLNDYWOXQF-UHFFFAOYSA-N	YUEVFLNDYWOXQF	CC(=O)Nc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1	CC(=O)Nc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1	Z445199884	['Z445199884', '4-{2-[(4-acetamidophenyl)formamido]ethyl}benzoic acid', 'Z445199884', '4-{2-[(4-acetamidophenyl)formamido]ethyl}benzoic acid', None]	326.126657	1.7709599999999992	both	enamdisc	pluskal_enamine_5009_K10_id
BRBKIHBHJXGOOP-UHFFFAOYSA-N	BRBKIHBHJXGOOP	Cc1n[nH]c(C)c1C1COCCN1C(=O)C1CCCC1	Cc1n[nH]c(C)c1C1COCCN1C(=O)C1CCCC1	Z1553127599	['Z1553127599', '4-cyclopentanecarbonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine', 'Z1553127599', '4-cyclopentanecarbonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine', None]	277.179027	1.95251	positive	enamdisc	pluskal_enamine_5009_K10_id
IGGNTURFNXMIRJ-UHFFFAOYSA-N	IGGNTURFNXMIRJ	CC(C)C(=O)Nc1nccc(C(=O)NCc2ccccc2)c1	CC(C)C(=O)Nc1nccc(C(=O)NCc2ccccc2)c1	Z2217324443	['Z2217324443', 'N-benzyl-2-(2-methylpropanamido)pyridine-4-carboxamide', 'Z2217324443', 'N-benzyl-2-(2-methylpropanamido)pyridine-4-carboxamide', None]	297.147727	2.11607	both	enamdisc	pluskal_enamine_5009_K10_id
AEKCMFYYTJHRPX-UHFFFAOYSA-N	AEKCMFYYTJHRPX	COc1ccccc1C(=O)NC(C(=O)N1CCC(c2nccn2C)C1)C(C)C	COc1ccccc1C(=O)NC(C(=O)N1CCC(c2nccn2C)C1)C(C)C	AKOS033393215	['AKOS033393215', 'Z1518374155', '2-methoxy-N-{3-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl}benzamide', 'AKOS033393215', '2-methoxy-N-{3-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl}benzamide', None]	384.216141	1.627369999999999	positive	enamdisc	pluskal_enamine_5009_K11_id
KMWQBLAJXRQFLQ-UHFFFAOYSA-N	KMWQBLAJXRQFLQ	CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1	CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1	AKOS034140950	['AKOS034140950', 'Z3071553852', 'N-[2-(4-ethylphenyl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-4-carboxamide', 'N-[2-(4-ethylphenyl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-7-carboxamide', 'AKOS034140950', 'N-[2-(4-ethylphenyl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-7-carboxamide', None]	312.195011	1.93746	both	enamdisc	pluskal_enamine_5009_K11_id
AGSRLCOUEOEQMX-UHFFFAOYSA-N	AGSRLCOUEOEQMX	Cc1c(S(=O)(=O)NCc2cc(OCC(=O)O)ccc2)n(C)nc1	Cc1c(S(=O)(=O)NCc2cc(OCC(=O)O)ccc2)n(C)nc1	Z2066033521	['Z2066033521', '2-{3-[(1,4-dimethyl-1H-pyrazole-5-sulfonamido)methyl]phenoxy}acetic acid', 'Z2066033521', '2-{3-[(1,4-dimethyl-1H-pyrazole-5-sulfonamido)methyl]phenoxy}acetic acid', None]	339.088892	-0.0094199999999997	both	enamdisc	pluskal_enamine_5009_K11_id
GUILWLPNVOQHKT-UHFFFAOYSA-N	GUILWLPNVOQHKT	Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1	Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1	Z2903997382	['Z2903997382', 'N-(5-chloro-2-methylphenyl)-2-methyl-5,5-dioxo-2H,4H,6H,7H-5lambda6-thiopyrano[4,3-c]pyrazole-3-carboxamide', 'Z2903997382', 'N-(5-chloro-2-methylphenyl)-2-methyl-5,5-dioxo-2H,4H,6H,7H-5lambda6-thiopyrano[4,3-c]pyrazole-3-carboxamide', None]	353.06009	1.5056699999999996	negative	enamdisc	pluskal_enamine_5009_K11_id
NPAQIDFERPHSKD-UHFFFAOYSA-N	NPAQIDFERPHSKD	Cc1nc(NC(=O)C(C)(C)c2cc(C(F)(F)F)ccc2)nn1C	Cc1nc(NC(=O)C(C)(C)c2cc(C(F)(F)F)ccc2)nn1C	Z2229678992	['Z2229678992', 'N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide', 'Z2229678992', 'N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide', None]	326.135446	2.5138800000000003	positive	enamdisc	pluskal_enamine_5009_K11_id
OWZFTRHHQQGIEQ-UHFFFAOYSA-N	OWZFTRHHQQGIEQ	Cc1nnc(-c2ccccc2C(=O)N2CCCC2)o1	Cc1nnc(-c2ccccc2C(=O)N2CCCC2)o1	Z1436005951	['Z1436005951', '2-methyl-5-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3,4-oxadiazole', 'Z1436005951', '2-methyl-5-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3,4-oxadiazole', None]	257.116427	1.7915799999999995	positive	enamdisc	pluskal_enamine_5009_K11_id
LJGYMHHOBBVWBD-UHFFFAOYSA-N	LJGYMHHOBBVWBD	Cc1cc(-n2ncc(NCc3noc(C)n3)c2C)c(C)cc1	Cc1cc(-n2ncc(NCc3noc(C)n3)c2C)c(C)cc1	Z2067324186	['Z2067324186', '1-(2,5-dimethylphenyl)-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-4-amine', 'Z2067324186', '1-(2,5-dimethylphenyl)-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-4-amine', None]	297.15896	2.2569100000000004	positive	enamdisc	pluskal_enamine_5009_K11_id
BEBMITQXRZTSGM-UHFFFAOYSA-N	BEBMITQXRZTSGM	CC1(O)CN(C(=O)c2cc3c(cc2)SCC(=O)N3)C1	CC1(O)CN(C(=O)c2cc3c(cc2)SCC(=O)N3)C1	AKOS015261151	['AKOS015261151', 'Z1268648592', '6-(3-hydroxy-3-methylazetidine-1-carbonyl)-4H-1,4-benzothiazin-3-one', '6-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one', 'AKOS015261151', '6-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one', None]	278.072513	0.3942700000000002	both	enamdisc	pluskal_enamine_5009_K11_id
SAPFRCXNRLIAAU-UHFFFAOYSA-N	SAPFRCXNRLIAAU	CN1CCC(C(=O)NCCN2CCOCC2(C)C)CC1=O	CN1CCC(C(=O)NCCN2CCOCC2(C)C)CC1=O	Z1098683963	['Z1098683963', 'N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-1-methyl-2-oxopiperidine-4-carboxamide', 'Z1098683963', 'N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-1-methyl-2-oxopiperidine-4-carboxamide', None]	297.205242	0.0818000000000009	both	enamdisc	pluskal_enamine_5009_K12_id
WFZFKSZPWNWSSN-UHFFFAOYSA-N	WFZFKSZPWNWSSN	Clc1c(Cl)c2c(cc1)C(NCc1nnnn1C1CC1)CCCO2	Clc1c(Cl)c2c(cc1)C(NCc1nnnn1C1CC1)CCCO2	8,9-dichloro-N-[(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine	['8,9-dichloro-N-[(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine']	353.081016	2.7464700000000013	both	enamdisc	pluskal_enamine_5009_K12_id
ZXGCZKPZUXCDKD-UHFFFAOYSA-N	ZXGCZKPZUXCDKD	COc1c(CN(C)C(=O)NC2CCCOCC2)cc(Cl)cc1	COc1c(CN(C)C(=O)NC2CCCOCC2)cc(Cl)cc1	Z1603494882	['Z1603494882', '3-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-1-(oxepan-4-yl)urea', 'Z1603494882', '3-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-1-(oxepan-4-yl)urea', None]	326.13972	2.541980000000001	positive	enamdisc	pluskal_enamine_5009_K12_id
MAIQTCNPXDNHPS-UHFFFAOYSA-N	MAIQTCNPXDNHPS	OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1	OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1	AKOS011324298	['AKOS011324298', '1-[(1-phenyl-1H-pyrazol-3-yl)methyl]piperidin-4-ol', 'AKOS011324298', '1-[(1-phenyl-1H-pyrazol-3-yl)methyl]piperidin-4-ol', None]	257.152812	1.58428	positive	enamdisc	pluskal_enamine_5009_K12_id
CHMQHOWPQIFRQR-UHFFFAOYSA-N	CHMQHOWPQIFRQR	Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1	Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1	Z1526795649	['Z1526795649', '4-methyl-6-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-(propan-2-yl)pyrimidine', 'Z1526795649', '4-methyl-6-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-2-(propan-2-yl)pyrimidine', None]	312.206245	1.40809	positive	enamdisc	pluskal_enamine_5009_K12_id
LZWUAXOWPYZTOK-UHFFFAOYSA-N	LZWUAXOWPYZTOK	Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl	Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl	Z927284190	['Z927284190', '1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperazine', 'Z927284190', '1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperazine', None]	278.082205	1.90218	positive	enamdisc	pluskal_enamine_5009_K12_id
MYYYXCSRYWYSDO-UHFFFAOYSA-N	MYYYXCSRYWYSDO	O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1	O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1	Z512002508	['Z512002508', '1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-N-(pyridin-2-yl)piperidine-4-carboxamide', 'Z512002508', '1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-N-(pyridin-2-yl)piperidine-4-carboxamide', None]	384.216141	1.5266899999999992	both	enamdisc	pluskal_enamine_5009_K12_id
VGTSVCKEGHSSRW-UHFFFAOYSA-N	VGTSVCKEGHSSRW	O=C(O)c1ccc(NC(=O)C2CC2c2cc3c(cc2)OCCO3)cc1	O=C(O)c1ccc(NC(=O)C2CC2c2cc3c(cc2)OCCO3)cc1	AKOS025476433	['AKOS025476433', 'Z1443859689', '4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropaneamido]benzoic acid', 'AKOS025476433', '4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropaneamido]benzoic acid', None]	339.110673	1.4833499999999995	both	enamdisc	pluskal_enamine_5009_K12_id
XYNLYARVOWVBAN-QFBILLFUSA-N	XYNLYARVOWVBAN	O=C(Cc1cc(F)ccc1)NC1CCC(=O)NC1c1ccccc1	O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1	rac-2-(3-fluorophenyl)-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]acetamide	['rac-2-(3-fluorophenyl)-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]acetamide']	326.143056	2.394880000000001	both	enamdisc	pluskal_enamine_5009_K13_id
XUWGJMOQFOXZKF-UHFFFAOYSA-N	XUWGJMOQFOXZKF	COC(C)CCC(=O)N1CCCC(C)(C(=O)O)C1	COC(C)CCC(=O)N1CCCC(C)(C(=O)O)C1	AKOS026792827	['AKOS026792827', 'Z1647327916', '1-(4-methoxypentanoyl)-3-methylpiperidine-3-carboxylic acid', 'AKOS026792827', '1-(4-methoxypentanoyl)-3-methylpiperidine-3-carboxylic acid', None]	257.162708	1.5148	both	enamdisc	pluskal_enamine_5009_K13_id
OZUYYOBCPAKCKI-UHFFFAOYSA-N	OZUYYOBCPAKCKI	CN1CCN(Cc2nc(C(=O)O)cs2)CC1	CN1CCN(Cc2nc(C(=O)O)cs2)CC1	933748-48-2	"['933748-48-2'
 '2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid'
 'EN300-712140'
 '2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylicacid'
 '2402831-17-6'
 '2-[(4-Methylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid;dihydrochloride'
 'EN300-7465324' 'Z4074632077'
 '2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid dihydrochloride']"	241.088498	0.4792800000000001	positive	enamdisc	pluskal_enamine_5009_K13_id
YAOFWWNRYNHCJT-UHFFFAOYSA-N	YAOFWWNRYNHCJT	CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1	CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1	Z2460767185	['Z2460767185', '1-{[4-(2-methanesulfonylethyl)phenyl]carbamoyl}cyclopentane-1-carboxylic acid', 'Z2460767185', '1-{[4-(2-methanesulfonylethyl)phenyl]carbamoyl}cyclopentane-1-carboxylic acid', None]	339.114044	1.4218799999999996	both	enamdisc	pluskal_enamine_5009_K13_id
NRRBVPHNILKGHW-UHFFFAOYSA-N	NRRBVPHNILKGHW	O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1	O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1	SCHEMBL20181397	"['SCHEMBL20181397' 'AKOS016596190'
 'N-benzyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide'
 'N-benzyl-5-(pyridin-4-yl)-1H-pyrazole-3-carboxamide' 'Z2735882915']"	278.116761	1.91226	both	enamdisc	pluskal_enamine_5009_K13_id
MFJJBHATVWNYCA-UHFFFAOYSA-N	MFJJBHATVWNYCA	CCn1cnnc1NC(=O)Cc1cc(Cl)c(Cl)cc1	CCn1cnnc1NC(=O)Cc1cc(Cl)c(Cl)cc1	AKOS033757512	['AKOS033757512', 'Z2077797700', '2-(3,4-dichlorophenyl)-N-(4-ethyl-1,2,4-triazol-3-yl)acetamide', '2-(3,4-dichlorophenyl)-N-(4-ethyl-4H-1,2,4-triazol-3-yl)acetamide', 'AKOS033757512', '2-(3,4-dichlorophenyl)-N-(4-ethyl-4H-1,2,4-triazol-3-yl)acetamide', None]	298.038816	2.35068	both	enamdisc	pluskal_enamine_5009_K13_id
GSCMUSRSHXGUCU-UHFFFAOYSA-N	GSCMUSRSHXGUCU	CCc1cc2c(N3CCN(C(=O)c4ccccn4)CC3)ncnc2s1	CCc1cc2c(N3CCN(C(=O)c4ccccn4)CC3)ncnc2s1	SCHEMBL5850671	['SCHEMBL5850671', 'AKOS034219306', 'Z354317178', '1-{6-ethylthieno[2,3-d]pyrimidin-4-yl}-4-(pyridine-2-carbonyl)piperazine', 'SCHEMBL5850671', '1-{6-ethylthieno[2,3-d]pyrimidin-4-yl}-4-(pyridine-2-carbonyl)piperazine', None]	353.131031	1.6926499999999998	positive	enamdisc	pluskal_enamine_5009_K13_id
PRWBHQYWQASMCS-PKSOCPPESA-N	PRWBHQYWQASMCS	CS(=O)(=O)N1CCCC1CNC(=O)NCC1(N)C2CC3CC(C2)CC1C3	CS(=O)(=O)N1CCC[C@@H]1CNC(=O)NCC1(N)C2CC3CC(C2)CC1C3	Z2362548568	['Z2362548568', '1-[(2-aminoadamantan-2-yl)methyl]-3-{[(2R)-1-methanesulfonylpyrrolidin-2-yl]methyl}urea', 'Z2362548568', '1-[(2-aminoadamantan-2-yl)methyl]-3-{[(2R)-1-methanesulfonylpyrrolidin-2-yl]methyl}urea', None]	384.219512	0.8632000000000015	both	enamdisc	pluskal_enamine_5009_K13_id
DRHFOIXHRIWZLO-UHFFFAOYSA-N	DRHFOIXHRIWZLO	O=C(c1cc2c(cc1)CCCC2)N1CCCCC1c1nc(=O)[nH][nH]1	O=C(c1cc2c(cc1)CCCC2)N1CCCCC1c1nc(=O)[nH][nH]1	5-[1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-one	['5-[1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-one']	326.174276	3.0252500000000007	both	enamdisc	pluskal_enamine_5009_K14_id
LZRUIZFYQNEVBD-UHFFFAOYSA-N	LZRUIZFYQNEVBD	CN1CCn2nc(NC(=O)NCc3ccccc3C(F)(F)F)cc2C1	CN1CCn2nc(NC(=O)NCc3ccccc3C(F)(F)F)cc2C1	Z2844389337	['Z2844389337', '3-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{[2-(trifluoromethyl)phenyl]methyl}urea', 'Z2844389337', '3-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{[2-(trifluoromethyl)phenyl]methyl}urea', None]	353.146345	2.1242600000000005	positive	enamdisc	pluskal_enamine_5009_K14_id
JSCMAIHOZBKYRC-UHFFFAOYSA-N	JSCMAIHOZBKYRC	CCc1c(C(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)nccc1	CCc1c(C(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)nccc1	Z1556851002	['Z1556851002', 'N-[1-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)-1-oxopropan-2-yl]-3-ethylpyridine-2-carboxamide', 'Z1556851002', 'N-[1-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)-1-oxopropan-2-yl]-3-ethylpyridine-2-carboxamide', None]	339.125277	-0.0901199999999986	positive	enamdisc	pluskal_enamine_5009_K14_id
XRRRRIHONQCBSW-UHFFFAOYSA-N	XRRRRIHONQCBSW	CCC1(CO)CCN(C(=O)C2COCCO2)CC1	CCC1(CO)CCN(C(=O)C2COCCO2)CC1	Z1551056986	['Z1551056986', '[1-(1,4-dioxane-2-carbonyl)-4-ethylpiperidin-4-yl]methanol', 'Z1551056986', '[1-(1,4-dioxane-2-carbonyl)-4-ethylpiperidin-4-yl]methanol', None]	257.162708	0.4128999999999996	positive	enamdisc	pluskal_enamine_5009_K14_id
UDWQBTURUGKTJU-UHFFFAOYSA-N	UDWQBTURUGKTJU	Cc1nn(CC(=O)N(C)C2CCCC2)c(C)c1Br	Cc1nn(CC(=O)N(C)C2CCCC2)c(C)c1Br	Z803719558	['Z803719558', '2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-N-cyclopentyl-N-methylacetamide', 'Z803719558', '2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-N-cyclopentyl-N-methylacetamide', None]	313.078974	2.5540200000000004	positive	enamdisc	pluskal_enamine_5009_K14_id
FEDIDLAWEPFCIC-UHFFFAOYSA-N	FEDIDLAWEPFCIC	CC1CN(S(=O)(=O)c2cnc3ccsc3c2)CCO1	CC1CN(S(=O)(=O)c2cnc3ccsc3c2)CCO1	Z1367041619	['Z1367041619', '2-methyl-4-{thieno[3,2-b]pyridine-6-sulfonyl}morpholine', 'Z1367041619', '2-methyl-4-{thieno[3,2-b]pyridine-6-sulfonyl}morpholine', None]	298.044584	1.16927	positive	enamdisc	pluskal_enamine_5009_K14_id
MJXCIOPTDHNJHA-UHFFFAOYSA-N	MJXCIOPTDHNJHA	CC1(C)CC(NC(=O)c2nc(C(=O)O)ccc2)CCO1	CC1(C)CC(NC(=O)c2nc(C(=O)O)ccc2)CCO1	AKOS021349075	"['AKOS021349075' 'Z1562199874'
 '6-[(2,2-Dimethyloxan-4-yl)carbamoyl]pyridine-2-carboxylic acid']"	278.126657	1.35778	negative	enamdisc	pluskal_enamine_5009_K14_id
BJDSCCUZNVNQIG-UHFFFAOYSA-N	BJDSCCUZNVNQIG	CCS(=O)(=O)c1ccc(C(C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1	CCS(=O)(=O)c1ccc(C(C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1	Z2061193322	['Z2061193322', 'N-{1-[4-(ethanesulfonyl)phenyl]ethyl}-1-(3-methylphenyl)cyclobutane-1-carboxamide', 'Z2061193322', 'N-{1-[4-(ethanesulfonyl)phenyl]ethyl}-1-(3-methylphenyl)cyclobutane-1-carboxamide', None]	385.171165	3.8155800000000033	both	enamdisc	pluskal_enamine_5009_K14_id
DOXBDLXTSSAEMX-UHFFFAOYSA-N	DOXBDLXTSSAEMX	COC(=O)CCN1CCCC(N)C1	COC(=O)CCN1CCCC(N)C1	AKOS010550339	"['AKOS010550339' 'methyl 3-(3-aminopiperidin-1-yl)propanoate'
 'EN300-4193284' '1247361-55-2' '2445790-53-2' 'EN300-26869881'
 'Z4496034551'
 'Methyl 3-(3-aminopiperidin-1-yl)propanoate;dihydrochloride'
 'METHYL 3-(3-AMINOPIPERIDIN-1-YL)PROPANOATE DIHYDROCHLORIDE']"	186.136828	-0.0273999999999993	positive	enamdisc	pluskal_enamine_5009_K15_id
JUHPIIFLGKROCT-UHFFFAOYSA-N	JUHPIIFLGKROCT	CCNC(=O)N1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1	CCNC(=O)N1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1	AKOS009092515	"['AKOS009092515' 'Z191398938'
 '4-(5-chloro-2-fluorobenzoyl)-N-ethylpiperazine-1-carboxamide']"	313.099333	1.9116900000000003	positive	enamdisc	pluskal_enamine_5009_K15_id
RVKRSDASEDNEPZ-UHFFFAOYSA-N	RVKRSDASEDNEPZ	CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1	CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1	6-[(2-benzyl-2-methylpyrrolidine-1-carbonyl)amino]-N-methylpyridazine-3-carboxamide	['6-[(2-benzyl-2-methylpyrrolidine-1-carbonyl)amino]-N-methylpyridazine-3-carboxamide']	353.185175	1.975269999999999	positive	enamdisc	pluskal_enamine_5009_K15_id
LAWVZSAOARCOLI-UHFFFAOYSA-N	LAWVZSAOARCOLI	Clc1ccc(C2CCCN2c2c3cc[nH]c3ncn2)cc1	Clc1ccc(C2CCCN2c2c3cc[nH]c3ncn2)cc1	Z1039070432	['Z1039070432', '4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine', '2-(4-chlorophenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine', 'Z1039070432', '2-(4-chlorophenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine', None]	298.098524	3.089060000000001	positive	enamdisc	pluskal_enamine_5009_K15_id
XIKBSJLPYFBLSX-UHFFFAOYSA-N	XIKBSJLPYFBLSX	Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1	Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1	N-cyclopropyl-1-(5-methyl-2H-indazole-7-carbonyl)piperidine-3-carboxamide	['N-cyclopropyl-1-(5-methyl-2H-indazole-7-carbonyl)piperidine-3-carboxamide']	326.174276	1.4642799999999996	both	enamdisc	pluskal_enamine_5009_K15_id
GFCXDIFXFMGJKV-UHFFFAOYSA-N	GFCXDIFXFMGJKV	COc1cc(F)c(C(=O)NCCc2nn(-c3ccccc3)cc2)cc1	COc1cc(F)c(C(=O)NCCc2nn(-c3ccccc3)cc2)cc1	Z993405480	['Z993405480', '2-fluoro-4-methoxy-N-[2-(1-phenyl-1H-pyrazol-3-yl)ethyl]benzamide', 'Z993405480', '2-fluoro-4-methoxy-N-[2-(1-phenyl-1H-pyrazol-3-yl)ethyl]benzamide', None]	339.138305	2.2306599999999994	positive	enamdisc	pluskal_enamine_5009_K15_id
CBRYDKLROVXRGF-UHFFFAOYSA-N	CBRYDKLROVXRGF	Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1	Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1	Z2912680934	['Z2912680934', '2-{[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]carbamoyl}spiro[3.3]heptane-2-carboxylic acid', 'Z2912680934', '2-{[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]carbamoyl}spiro[3.3]heptane-2-carboxylic acid', None]	278.13789	0.4116899999999992	both	enamdisc	pluskal_enamine_5009_K15_id
IOFKDUVXGWSUCM-UHFFFAOYSA-N	IOFKDUVXGWSUCM	COc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	COc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	881286-38-0	"['881286-38-0' 'N-(4-bromophenyl)-4-methoxy-3-nitrobenzene-1-sulfonamide'
 'N-(4-bromophenyl)-4-methoxy-3-nitrobenzenesulfonamide' 'AKOS040693601'
 'Z31131421']"	385.957205	1.83506	negative	enamdisc	pluskal_enamine_5009_K15_id
LCXNDBBSFVVYRE-UHFFFAOYSA-N	LCXNDBBSFVVYRE	CN(Cc1ccco1)S(=O)(=O)c1c(Cl)cc2CCC(=O)Nc2c1	CN(Cc1ccco1)S(=O)(=O)c1c(Cl)cc2CCC(=O)Nc2c1	Z362708816	['Z362708816', '6-chloro-N-[(furan-2-yl)methyl]-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-7-sulfonamide', 'Z362708816', '6-chloro-N-[(furan-2-yl)methyl]-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-7-sulfonamide', None]	354.044106	2.04036	negative	enamdisc	pluskal_enamine_5009_K16_id
LQQYSOFBQVTGMM-UHFFFAOYSA-N	LQQYSOFBQVTGMM	O=C(NC1CCCN(c2ccccc2F)C1)c1c2ncccn2nc1	O=C(NC1CCCN(c2ccccc2F)C1)c1c2ncccn2nc1	AKOS033414298	['AKOS033414298', 'Z1542404101', 'N-[1-(2-fluorophenyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'AKOS033414298', 'N-[1-(2-fluorophenyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	339.149538	1.61767	positive	enamdisc	pluskal_enamine_5009_K16_id
LKVQSGGPSPFOFC-UHFFFAOYSA-N	LKVQSGGPSPFOFC	Cc1c(CC(=O)N2CC3CC2C3c2c(C(N)=O)nco2)sc(C2CCC2)n1	Cc1c(CC(=O)N2CC3CC2C3c2c(C(N)=O)nco2)sc(C2CCC2)n1	Z3416857512	['Z3416857512', '5-{2-[2-(2-cyclobutyl-4-methyl-1,3-thiazol-5-yl)acetyl]-2-azabicyclo[2.1.1]hexan-5-yl}-1,3-oxazole-4-carboxamide', 'Z3416857512', '5-{2-[2-(2-cyclobutyl-4-methyl-1,3-thiazol-5-yl)acetyl]-2-azabicyclo[2.1.1]hexan-5-yl}-1,3-oxazole-4-carboxamide', None]	386.141262	2.08937	positive	enamdisc	pluskal_enamine_5009_K16_id
GIWRZFPQIISNHL-UHFFFAOYSA-N	GIWRZFPQIISNHL	O=C1CC2(CCN(C(=O)c3cc(C(F)(F)F)cnc3)C2)CN1	O=C1CC2(CCN(C(=O)c3cc(C(F)(F)F)cnc3)C2)CN1	Z2146815985	['Z2146815985', '7-[5-(trifluoromethyl)pyridine-3-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one', 'Z2146815985', '7-[5-(trifluoromethyl)pyridine-3-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one', None]	313.103811	1.34318	positive	enamdisc	pluskal_enamine_5009_K16_id
XLIWGMGFNYKETJ-UHFFFAOYSA-N	XLIWGMGFNYKETJ	CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(CO)C2)cc1	CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(CO)C2)cc1	AKOS015335802	['AKOS015335802', 'F6156-0887', 'Z1269750573', '4-(3-(hydroxymethyl)azetidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide', '4-[3-(hydroxymethyl)azetidine-1-carbonyl]-N,N-dimethylbenzene-1-sulfonamide', 'AKOS015335802', '4-[3-(hydroxymethyl)azetidine-1-carbonyl]-N,N-dimethylbenzene-1-sulfonamide', None]	298.098728	-0.1615199999999998	both	enamdisc	pluskal_enamine_5009_K16_id
FBBHENRXSBUCIL-UHFFFAOYSA-N	FBBHENRXSBUCIL	N#Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1	N#Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1	AKOS000145409	"['AKOS000145409' 'AKOS017272444' 'Z85896003'
 '1-(4-cyanobenzoyl)piperidine-2-carboxylic acid']"	258.100442	1.52816	negative	enamdisc	pluskal_enamine_5009_K16_id
NIEBVYVQFACCHA-UHFFFAOYSA-N	NIEBVYVQFACCHA	COc1c(OC)cc(C(C)NC(=O)N2CCC2)c(C)c1	COc1c(OC)cc(C(C)NC(=O)N2CCC2)c(C)c1	Z511977066	['Z511977066', 'N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]azetidine-1-carboxamide', 'Z511977066', 'N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]azetidine-1-carboxamide', None]	278.163043	1.4542799999999998	positive	enamdisc	pluskal_enamine_5009_K16_id
RWLQOPDGHQTBPW-UHFFFAOYSA-N	RWLQOPDGHQTBPW	Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1	Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1	AKOS034545144	['AKOS034545144', 'Z733713620', '2-methyl-N-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]benzamide', '2-methyl-N-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]benzamide', 'AKOS034545144', '2-methyl-N-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]benzamide', None]	326.174276	1.8423	both	enamdisc	pluskal_enamine_5009_K16_id
LSYQFDQWTDKNJC-UHFFFAOYSA-N	LSYQFDQWTDKNJC	CCn1nnnc1-c1cc(NC(=O)N2CCC(C3CC3)C2)ccc1	CCn1nnnc1-c1cc(NC(=O)N2CCC(C3CC3)C2)ccc1	AKOS033417625	['AKOS033417625', 'Z1546110266', '3-cyclopropyl-N-[3-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]pyrrolidine-1-carboxamide', 'AKOS033417625', '3-cyclopropyl-N-[3-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]pyrrolidine-1-carboxamide', None]	326.185509	1.86317	both	enamdisc	pluskal_enamine_5009_K17_id
NNCJPXRPGPIUPM-UHFFFAOYSA-N	NNCJPXRPGPIUPM	O=C(NCC(O)CO)OCC1c2ccccc2-c2ccccc21	O=C(NCC(O)CO)OCC1c2ccccc2-c2ccccc21	167700-44-9	"['167700-44-9' '9H-fluoren-9-ylmethyl N-(2,3-dihydroxypropyl)carbamate'
 '(9H-Fluoren-9-yl)methyl (2,3-dihydroxypropyl)carbamate'
 'SCHEMBL12703680' 'DTXSID10403200' 'ZINC02565335' 'AKOS015156273'
 'EN300-177337' 'G33811'
 '(9H-Fluoren-9-yl)methyl(2,3-dihydroxypropyl)carbamate' 'Z1270414449'
 '(9H-FLUOREN-9-YL)METHYL N-(2,3-DIHYDROXYPROPYL)CARBAMATE'
 'Carbamic acid, N-(2,3-dihydroxypropyl)-, 9H-fluoren-9-ylmethyl ester']"	313.131408	1.3888599999999998	missing	enamdisc	pluskal_enamine_5009_K17_id
PSXFWVGITHTATC-UHFFFAOYSA-N	PSXFWVGITHTATC	CC(=O)N1CCOCC1c1nc(-c2cccs2)no1	CC(=O)N1CCOCC1c1nc(-c2cccs2)no1	Z1995871231	['Z1995871231', '1-{3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]morpholin-4-yl}ethan-1-one', 'Z1995871231', '1-{3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]morpholin-4-yl}ethan-1-one', None]	279.067762	1.28317	missing	enamdisc	pluskal_enamine_5009_K17_id
LQVWBAPFXVMCAW-UHFFFAOYSA-N	LQVWBAPFXVMCAW	O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1	O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1	Z1171328906	['Z1171328906', 'N-((3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)methyl)-2-(pyridin-3-yl)acetamide', '2637430-20-5', 'N-{[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)acetamide', 'Z1171328906', 'N-{[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)acetamide', None]	386.154289	3.2528500000000022	both	enamdisc	pluskal_enamine_5009_K17_id
OGMAILUUBOGDQX-UHFFFAOYSA-N	OGMAILUUBOGDQX	O=C(Cc1nn(-c2ccc(F)cc2)cc1)Nc1nn2CCCCc2c1	O=C(Cc1nn(-c2ccc(F)cc2)cc1)Nc1nn2CCCCc2c1	Z2093965806	['Z2093965806', '2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}acetamide', 'Z2093965806', '2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}acetamide', None]	339.149538	2.04536	positive	enamdisc	pluskal_enamine_5009_K17_id
HCXZXBHVEVIUCX-QZTJIDSGSA-N	HCXZXBHVEVIUCX	Cn1ccnc1C1OCCC1C(=O)N1CCCN(c2ccccc2)CC1	Cn1ccnc1[C@@H]1OCC[C@H]1C(=O)N1CCCN(c2ccccc2)CC1	AKOS034806256	['AKOS034806256', 'Z2053602459', '[(2R,3R)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone', '1-[(2R,3R)-2-(1-methyl-1H-imidazol-2-yl)oxolane-3-carbonyl]-4-phenyl-1,4-diazepane', 'AKOS034806256', '1-[(2R,3R)-2-(1-methyl-1H-imidazol-2-yl)oxolane-3-carbonyl]-4-phenyl-1,4-diazepane', None]	354.205576	1.8012799999999995	positive	enamdisc	pluskal_enamine_5009_K17_id
JGGLGQLCJNGUPD-UHFFFAOYSA-N	JGGLGQLCJNGUPD	CC(=O)Nc1ccc(NC(=O)COCc2ccccc2)cc1	CC(=O)Nc1ccc(NC(=O)COCc2ccccc2)cc1	Z51811499	['Z51811499', '2-(benzyloxy)-N-(4-acetamidophenyl)acetamide', 'Z51811499', '2-(benzyloxy)-N-(4-acetamidophenyl)acetamide', None]	298.131742	1.98437	both	enamdisc	pluskal_enamine_5009_K17_id
XKEXFEGGTVRPGO-UHFFFAOYSA-N	XKEXFEGGTVRPGO	O=C(O)c1coc(N2CCC(c3ccccc3)C2)n1	O=C(O)c1coc(N2CCC(c3ccccc3)C2)n1	Z1646051859	['Z1646051859', '2-(3-phenylpyrrolidin-1-yl)-1,3-oxazole-4-carboxylic acid', 'Z1646051859', '2-(3-phenylpyrrolidin-1-yl)-1,3-oxazole-4-carboxylic acid', None]	258.100442	1.87667	positive	enamdisc	pluskal_enamine_5009_K17_id
QAPSBJABFHFFFZ-UHFFFAOYSA-N	QAPSBJABFHFFFZ	Cc1nn(-c2cncc(N3CCC(C(=O)N4CCCC4)CC3)n2)c(C)c1	Cc1nn(-c2cncc(N3CCC(C(=O)N4CCCC4)CC3)n2)c(C)c1	Z826948702	['Z826948702', '2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazine', 'Z826948702', '2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazine', None]	354.216809	1.4378999999999993	positive	enamdisc	pluskal_enamine_5009_K18_id
TYRKYTKWBUCSMX-UHFFFAOYSA-N	TYRKYTKWBUCSMX	Cc1c(C(=O)Nc2ccncc2)c(-c2ccccc2)no1	Cc1c(C(=O)Nc2ccncc2)c(-c2ccccc2)no1	MLS000099559	"['MLS000099559' 'CHEMBL1378391' 'HMS2359B09'
 '5-methyl-3-phenyl-N-(pyridin-4-yl)-1,2-oxazole-4-carboxamide'
 'AKOS003277923' 'SDCCGMLS-0025143.P002' 'SMR000071315' 'SR-01000243184'
 'SR-01000243184-1' 'Z85518218'
 '5-methyl-3-phenyl-N-4-pyridinyl-4-isoxazolecarboxamide']"	279.100777	2.42727	both	enamdisc	pluskal_enamine_5009_K18_id
UXZURXGOSXMPKB-UHFFFAOYSA-N	UXZURXGOSXMPKB	COc1cccc(N2CCN(C(=O)c3cccc(=O)[nH]3)CC2)c1	COc1cccc(N2CCN(C(=O)c3cccc(=O)[nH]3)CC2)c1	Z1915953836	['Z1915953836', '6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one', 'Z1915953836', '6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one', None]	313.142641	1.3480599999999996	both	enamdisc	pluskal_enamine_5009_K18_id
NKXJAENNDDRPAC-UHFFFAOYSA-N	NKXJAENNDDRPAC	O=C(NC(Cc1cnccc1)C(=O)NC1CCOC1)c1ccccc1	O=C(NC(Cc1cnccc1)C(=O)NC1CCOC1)c1ccccc1	Z1500216317	['Z1500216317', 'N-(oxolan-3-yl)-2-(phenylformamido)-3-(pyridin-3-yl)propanamide', 'Z1500216317', 'N-(oxolan-3-yl)-2-(phenylformamido)-3-(pyridin-3-yl)propanamide', None]	339.158292	1.2183799999999998	both	enamdisc	pluskal_enamine_5009_K18_id
CQFZJMILNFUXGI-UHFFFAOYSA-N	CQFZJMILNFUXGI	O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2	O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2	Z361118266	['Z361118266', '3-[2-(morpholin-4-yl)ethyl]-3H,4H,5H-pyridazino[4,5-b]indol-4-one', 'Z361118266', '3-[2-(morpholin-4-yl)ethyl]-3H,4H,5H-pyridazino[4,5-b]indol-4-one', None]	298.142976	1.2530499999999998	positive	enamdisc	pluskal_enamine_5009_K18_id
MGKUGQGZDUQCOV-UHFFFAOYSA-N	MGKUGQGZDUQCOV	O=C(O)C1CCN(c2nc3nccnc3cc2)CC1	O=C(O)C1CCN(c2nc3nccnc3cc2)CC1	AKOS018683325	['AKOS018683325', '1-{pyrido[2,3-b]pyrazin-6-yl}piperidine-4-carboxylic acid', 'AKOS018683325', '1-{pyrido[2,3-b]pyrazin-6-yl}piperidine-4-carboxylic acid', None]	258.111676	0.5167699999999995	both	enamdisc	pluskal_enamine_5009_K18_id
LYNGFEWSRFFKMV-UHFFFAOYSA-N	LYNGFEWSRFFKMV	CCN(CC)C(CNC(=O)c1c(C)n2ccnc2s1)c1cc(OC)ccc1	CCN(CC)C(CNC(=O)c1c(C)n2ccnc2s1)c1cc(OC)ccc1	Z1505516026	['Z1505516026', 'N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide', 'Z1505516026', 'N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide', None]	386.177647	2.6849700000000007	positive	enamdisc	pluskal_enamine_5009_K18_id
UPSNTBBIHZPMTO-UHFFFAOYSA-N	UPSNTBBIHZPMTO	CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1	CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1	Z2435761520	['Z2435761520', 'N-[1-(4-phenyl-1H-imidazol-2-yl)propyl]-3-(pyrrolidin-3-yl)propanamide', 'Z2435761520', 'N-[1-(4-phenyl-1H-imidazol-2-yl)propyl]-3-(pyrrolidin-3-yl)propanamide', None]	326.210661	2.5989700000000004	both	enamdisc	pluskal_enamine_5009_K18_id
YMZHTDPTXZHBKO-UHFFFAOYSA-N	YMZHTDPTXZHBKO	Cc1ccc(C(=O)N2CCC(NCc3ccco3)CC2)cc1	Cc1ccc(C(=O)N2CCC(NCc3ccco3)CC2)cc1	AKOS025410487	['AKOS025410487', 'Z1071269902', 'N-[(furan-2-yl)methyl]-1-(4-methylbenzoyl)piperidin-4-amine', 'AKOS025410487', 'N-[(furan-2-yl)methyl]-1-(4-methylbenzoyl)piperidin-4-amine', None]	298.168128	2.818290000000001	positive	enamdisc	pluskal_enamine_5009_K19_id
WFBMXMWAPBMWSB-UHFFFAOYSA-N	WFBMXMWAPBMWSB	O=C(C(CO)c1ccccc1)N(Cc1ccccc1F)C1CC1	O=C(C(CO)c1ccccc1)N(Cc1ccccc1F)C1CC1	Z2619734337	['Z2619734337', 'N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-hydroxy-2-phenylpropanamide', 'Z2619734337', 'N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-hydroxy-2-phenylpropanamide', None]	313.147807	2.9833800000000013	positive	enamdisc	pluskal_enamine_5009_K19_id
OFCKPPQPUUMOBI-UHFFFAOYSA-N	OFCKPPQPUUMOBI	COc1cc2c(cc1)N(C(=O)c1cc(NC(=O)C(C)C)ncc1)CC2	COc1cc2c(cc1)N(C(=O)c1cc(NC(=O)C(C)C)ncc1)CC2	Z2219422479	['Z2219422479', 'N-[4-(5-methoxy-2,3-dihydro-1H-indole-1-carbonyl)pyridin-2-yl]-2-methylpropanamide', 'Z2219422479', 'N-[4-(5-methoxy-2,3-dihydro-1H-indole-1-carbonyl)pyridin-2-yl]-2-methylpropanamide', None]	339.158292	1.55455	positive	enamdisc	pluskal_enamine_5009_K19_id
BEBMKBFNNSIURX-UHFFFAOYSA-N	BEBMKBFNNSIURX	Cc1cc2c(cc1)[nH]c(C(=O)N1CCN(CC3CCCCN3C)CC1)c2	Cc1cc2c(cc1)[nH]c(C(=O)N1CCN(CC3CCCCN3C)CC1)c2	AKOS033111434	['AKOS033111434', '5-methyl-2-{4-[(1-methylpiperidin-2-yl)methyl]piperazine-1-carbonyl}-1H-indole', 'AKOS033111434', '5-methyl-2-{4-[(1-methylpiperidin-2-yl)methyl]piperazine-1-carbonyl}-1H-indole', None]	354.241962	2.18058	positive	enamdisc	pluskal_enamine_5009_K19_id
JAJHFIAMQKWTQD-UHFFFAOYSA-N	JAJHFIAMQKWTQD	Cc1ccc(C)n1-c1c(C(=O)NCCS(N)(=O)=O)ccs1	Cc1ccc(C)n1-c1c(C(=O)NCCS(N)(=O)=O)ccs1	Z747547910	['Z747547910', '2-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(2-sulfamoylethyl)thiophene-3-carboxamide', 'Z747547910', '2-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(2-sulfamoylethyl)thiophene-3-carboxamide', None]	327.071133	0.8198000000000005	both	enamdisc	pluskal_enamine_5009_K19_id
UHZNCOQWNRZWTI-UHFFFAOYSA-N	UHZNCOQWNRZWTI	N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1	N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1	Z3299536723	['Z3299536723', 'N-{1-[1-(5-cyano-3-fluoropyridin-2-yl)piperidin-4-yl]cyclopropyl}-3-(oxolan-2-yl)propanamide', 'Z3299536723', 'N-{1-[1-(5-cyano-3-fluoropyridin-2-yl)piperidin-4-yl]cyclopropyl}-3-(oxolan-2-yl)propanamide', None]	386.211804	2.48146	both	enamdisc	pluskal_enamine_5009_K19_id
BCXHWQWFCRHZCX-UHFFFAOYSA-N	BCXHWQWFCRHZCX	CCCN(CC(=O)O)C(=O)C1COc2ccccc2O1	CCCN(CC(=O)O)C(=O)C1COc2ccccc2O1	AKOS010240010	['AKOS010240010', 'Z728849248', '2-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(propyl)amino]acetic acid', '2-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-propylformamido]acetic acid', 'AKOS010240010', '2-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-propylformamido]acetic acid', None]	279.110673	0.2247799999999999	both	enamdisc	pluskal_enamine_5009_K19_id
PWBBFPIMYCWOQB-UHFFFAOYSA-N	PWBBFPIMYCWOQB	CN(C(=O)c1ncc(-c2n[nH]nn2)cc1)C1CCC1	CN(C(=O)c1ncc(-c2n[nH]nn2)cc1)C1CCC1	Z2879153807	['Z2879153807', 'N-cyclobutyl-N-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide', 'Z2879153807', 'N-cyclobutyl-N-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide', None]	258.122909	0.4514699999999993	both	enamdisc	pluskal_enamine_5009_K19_id
ZDLLFIXKUIWZIT-QMMMGPOBSA-N	ZDLLFIXKUIWZIT	COCCc1nsc(NC(C)CNC(=O)c2nscc2)n1	COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1	Z3709706771	['Z3709706771', 'N-[(2S)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]propyl]-1,2-thiazole-3-carboxamide', 'N-[(2S)-2-{[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino}propyl]-1,2-thiazole-3-carboxamide', 'Z3709706771', 'N-[(2S)-2-{[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino}propyl]-1,2-thiazole-3-carboxamide', None]	327.082367	0.92387	both	enamdisc	pluskal_enamine_5009_K20_id
TYFQLEQADILCIQ-UHFFFAOYSA-N	TYFQLEQADILCIQ	COCC(C)S(=O)(=O)NC1CCC(C(=O)O)CC1	COCC(C)S(=O)(=O)NC1CCC(C(=O)O)CC1	AKOS026282679	['AKOS026282679', '4-(1-methoxypropane-2-sulfonamido)cyclohexane-1-carboxylic acid', 'AKOS026282679', '4-(1-methoxypropane-2-sulfonamido)cyclohexane-1-carboxylic acid', None]	279.114044	0.5841000000000001	negative	enamdisc	pluskal_enamine_5009_K20_id
JONYHOQSOGXXJR-UHFFFAOYSA-N	JONYHOQSOGXXJR	Cc1nn2CCCC(NC(=O)C(C)N3CCc4ccccc4C3)c2n1	Cc1nn2CCCC(NC(=O)C(C)N3CCc4ccccc4C3)c2n1	AKOS030924920	['AKOS030924920', 'Z1360758390', 'N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide', 'AKOS030924920', 'N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide', None]	339.20591	1.7655799999999993	positive	enamdisc	pluskal_enamine_5009_K20_id
GSKAKKHBBOHRHF-UHFFFAOYSA-N	GSKAKKHBBOHRHF	Cc1c(CC(=O)N2CCC(C)C2)c(=O)[nH]c(-c2ncccn2)n1	Cc1c(CC(=O)N2CCC(C)C2)c(=O)[nH]c(-c2ncccn2)n1	Z1131295222	"['Z1131295222', ""6-methyl-5-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-1,4-dihydro-[2,2'-bipyrimidin]-4-one"", 'Z1131295222', ""6-methyl-5-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-1,4-dihydro-[2,2'-bipyrimidin]-4-one"", None]"	313.153875	1.3566699999999996	positive	enamdisc	pluskal_enamine_5009_K20_id
JSQYJGQAMYQMEF-UHFFFAOYSA-N	JSQYJGQAMYQMEF	CNC(=O)c1ccc(S(=O)(=O)N(C)c2c3ncccc3ccc2)cc1	CNC(=O)c1ccc(S(=O)(=O)N(C)c2c3ncccc3ccc2)cc1	Z1990110088	['Z1990110088', 'N-methyl-4-[methyl(quinolin-8-yl)sulfamoyl]benzamide', 'Z1990110088', 'N-methyl-4-[methyl(quinolin-8-yl)sulfamoyl]benzamide', None]	355.099062	1.44775	both	enamdisc	pluskal_enamine_5009_K20_id
SQBUDULXKJVYTG-UHFFFAOYSA-N	SQBUDULXKJVYTG	CC(C)(C)CCC1(O)CC(C(=O)N2CCOC3(CCS(=N)(=O)CC3)C2)C1	CC(C)(C)CCC1(O)CC(C(=O)N2CCOC3(CCS(=N)(=O)CC3)C2)C1	Z3416603853	['Z3416603853', '4-[3-(3,3-dimethylbutyl)-3-hydroxycyclobutanecarbonyl]-9-imino-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', 'Z3416603853', '4-[3-(3,3-dimethylbutyl)-3-hydroxycyclobutanecarbonyl]-9-imino-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', None]	386.223929	2.3919700000000006	both	enamdisc	pluskal_enamine_5009_K20_id
PAKXGQHLFVXVFL-UHFFFAOYSA-N	PAKXGQHLFVXVFL	CCn1c(C2NCCC2C2CC2)n[nH]c1=O	CCn1c(C2NCCC2C2CC2)n[nH]c1=O	EN300-7355984	"['EN300-7355984'
 '3-(3-cyclopropylpyrrolidin-2-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one'
 '2375271-38-6' '2375273-57-5' 'EN300-7438422'
 '3-(3-Cyclopropylpyrrolidin-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one;hydrochloride'
 '3-(3-cyclopropylpyrrolidin-2-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride']"	222.148061	1.49708	positive	enamdisc	pluskal_enamine_5009_K20_id
VRTZOTGHIYKWMT-UHFFFAOYSA-N	VRTZOTGHIYKWMT	CN1CCCC1CNC(=O)NCc1c2ncccc2ccc1	CN1CCCC1CNC(=O)NCc1c2ncccc2ccc1	AKOS032982181	['AKOS032982181', 'Z1017022624', '3-[(1-methylpyrrolidin-2-yl)methyl]-1-[(quinolin-8-yl)methyl]urea', 'AKOS032982181', '3-[(1-methylpyrrolidin-2-yl)methyl]-1-[(quinolin-8-yl)methyl]urea', None]	298.179361	1.6450699999999998	positive	enamdisc	pluskal_enamine_5009_K20_id
LSGHOTQOQVMRTP-UHFFFAOYSA-N	LSGHOTQOQVMRTP	CC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)N2CCCC2)C1	CC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)N2CCCC2)C1	AKOS025507400	['AKOS025507400', 'Z1444552675', '3-[N-(propan-2-yl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]formamido]propanoic acid', 'AKOS025507400', '3-[N-(propan-2-yl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]formamido]propanoic acid', None]	339.215806	1.6258999999999997	both	enamdisc	pluskal_enamine_5009_K21_id
UQLLMNOZEZUOFB-UHFFFAOYSA-N	UQLLMNOZEZUOFB	COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1	COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1	Z1511510971	['Z1511510971', 'N-(3,4-dimethoxyphenyl)-2-[4-(pyridin-2-yl)piperidin-1-yl]acetamide', 'Z1511510971', 'N-(3,4-dimethoxyphenyl)-2-[4-(pyridin-2-yl)piperidin-1-yl]acetamide', None]	355.189592	1.5567599999999993	positive	enamdisc	pluskal_enamine_5009_K21_id
JKMKOPKFUSUWMK-UHFFFAOYSA-N	JKMKOPKFUSUWMK	O=C1CC(c2nc(-c3c(F)ccc(OC(F)F)c3)no2)CCN1	O=C1CC(c2nc(-c3c(F)ccc(OC(F)F)c3)no2)CCN1	4-{3-[5-(difluoromethoxy)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one	['4-{3-[5-(difluoromethoxy)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one']	327.083076	1.57356	positive	enamdisc	pluskal_enamine_5009_K21_id
OKBISXQDUJRTKD-UHFFFAOYSA-N	OKBISXQDUJRTKD	O=C(Nc1cc2n[nH]nc2cc1)C1CC(=O)N(C2CCCC2)C1	O=C(Nc1cc2n[nH]nc2cc1)C1CC(=O)N(C2CCCC2)C1	Z1420683811	['Z1420683811', 'N-(2H-benzotriazol-5-yl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide', 'N-(1H-1,2,3-benzotriazol-5-yl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide', 'Z1420683811', 'N-(1H-1,2,3-benzotriazol-5-yl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide', None]	313.153875	0.8784699999999994	both	enamdisc	pluskal_enamine_5009_K21_id
GFRSADNMSWYGKN-UHFFFAOYSA-N	GFRSADNMSWYGKN	Cn1cc(CN2CCCNC(=O)C2Cc2ccccc2)cn1	Cn1cc(CN2CCCNC(=O)C2Cc2ccccc2)cn1	AKOS033806580	['AKOS033806580', 'Z2219316325', '3-Benzyl-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one', '3-benzyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one', 'AKOS033806580', '3-benzyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one', None]	298.179361	1.24388	positive	enamdisc	pluskal_enamine_5009_K21_id
KZISFMMNKPIYSX-UHFFFAOYSA-N	KZISFMMNKPIYSX	C=C(C)CCNC(=O)C1CC(c2ccccc2)=NO1	C=C(C)CCNC(=O)C1CC(c2ccccc2)=NO1	Z2284230272	['Z2284230272', 'N-(3-methylbut-3-en-1-yl)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide', 'Z2284230272', 'N-(3-methylbut-3-en-1-yl)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide', None]	258.136828	2.2072900000000004	positive	enamdisc	pluskal_enamine_5009_K21_id
YVUWHKOHXTZFIC-UHFFFAOYSA-N	YVUWHKOHXTZFIC	O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1	O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1	Z2496048002	['Z2496048002', '2-cyclopropyl-N-[(1,4-dioxan-2-yl)methyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'Z2496048002', '2-cyclopropyl-N-[(1,4-dioxan-2-yl)methyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide', None]	279.121906	0.5829699999999998	both	enamdisc	pluskal_enamine_5009_K21_id
VZRMMEBHJYJTJD-UHFFFAOYSA-N	VZRMMEBHJYJTJD	Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc2c(cc1)n(C)cn2	Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc2c(cc1)n(C)cn2	Z1507054312	['Z1507054312', 'N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide', 'Z1507054312', 'N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide', None]	387.136511	1.0253799999999995	both	enamdisc	pluskal_enamine_5009_K21_id
FXJDNQMWHFCCKI-UHFFFAOYSA-N	FXJDNQMWHFCCKI	Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1	Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1	Z1004204144	['Z1004204144', 'N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide', 'Z1004204144', 'N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide', None]	355.200825	1.411	both	enamdisc	pluskal_enamine_5009_K22_id
OYAMIQGFOANNJF-UHFFFAOYSA-N	OYAMIQGFOANNJF	O=C(NCCC(=O)N1CCOCC1)c1c(O)cccn1	O=C(NCCC(=O)N1CCOCC1)c1c(O)cccn1	Z992186502	['Z992186502', '3-hydroxy-N-[3-(morpholin-4-yl)-3-oxopropyl]pyridine-2-carboxamide', 'Z992186502', '3-hydroxy-N-[3-(morpholin-4-yl)-3-oxopropyl]pyridine-2-carboxamide', None]	279.121906	-0.7512199999999989	positive	enamdisc	pluskal_enamine_5009_K22_id
JWSQFFXKXIBJFL-UHFFFAOYSA-N	JWSQFFXKXIBJFL	COc1cccc(CCC(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)c1OC	COc1cccc(CCC(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)c1OC	Z2296072227	['Z2296072227', '1-{1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidin-4-yl}-1H-pyrazole-4-carboxylic acid', 'Z2296072227', '1-{1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidin-4-yl}-1H-pyrazole-4-carboxylic acid', None]	387.179421	1.3605599999999998	both	enamdisc	pluskal_enamine_5009_K22_id
UYIFSLXTBXGBBB-XYPWUTKMSA-N	UYIFSLXTBXGBBB	CC1CN(C(=O)NCC2CCOC3(CCC3)C2)CC(C)N1CCO	C[C@@H]1CN(C(=O)NCC2CCOC3(CCC3)C2)C[C@H](C)N1CCO	Z2309494114	['Z2309494114', '(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethyl-N-({5-oxaspiro[3.5]nonan-8-yl}methyl)piperazine-1-carboxamide', 'Z2309494114', '(3R,5S)-4-(2-hydroxyethyl)-3,5-dimethyl-N-({5-oxaspiro[3.5]nonan-8-yl}methyl)piperazine-1-carboxamide', None]	339.252192	1.4322	both	enamdisc	pluskal_enamine_5009_K22_id
IBYQKLLMMBGFHK-UHFFFAOYSA-N	IBYQKLLMMBGFHK	CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C2CC=CCC2)s1	CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C2CC=CCC2)s1	Z1501302647	['Z1501302647', 'N-[(5-tert-butylthiophen-2-yl)sulfonyl]cyclohex-3-ene-1-carboxamide', 'Z1501302647', 'N-[(5-tert-butylthiophen-2-yl)sulfonyl]cyclohex-3-ene-1-carboxamide', None]	327.096286	3.044080000000002	both	enamdisc	pluskal_enamine_5009_K22_id
DICGZCZCWQQJBS-UHFFFAOYSA-N	DICGZCZCWQQJBS	O=C(NCCN1CCCC1)c1cccc(Cn2ccnc2)c1	O=C(NCCN1CCCC1)c1cccc(Cn2ccnc2)c1	Z458558724	['Z458558724', '3-[(1H-imidazol-1-yl)methyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide', 'Z458558724', '3-[(1H-imidazol-1-yl)methyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide', None]	298.179361	1.6475799999999992	positive	enamdisc	pluskal_enamine_5009_K22_id
VSNZTYFPNIJVLZ-UHFFFAOYSA-N	VSNZTYFPNIJVLZ	O=C(NCCc1cc2c(cc1)cn[nH]2)N1CCCC1	O=C(NCCc1cc2c(cc1)cn[nH]2)N1CCCC1	Z2041104705	['Z2041104705', 'N-[2-(1H-indazol-6-yl)ethyl]pyrrolidine-1-carboxamide', 'Z2041104705', 'N-[2-(1H-indazol-6-yl)ethyl]pyrrolidine-1-carboxamide', None]	258.148061	1.4276699999999998	both	enamdisc	pluskal_enamine_5009_K22_id
FWRLWQGZEVEOQP-UHFFFAOYSA-N	FWRLWQGZEVEOQP	Cc1cnc(NCc2cc(N3CCOC(C)C3)ncc2)nc1C	Cc1cnc(NCc2cc(N3CCOC(C)C3)ncc2)nc1C	Z1546835071	['Z1546835071', '4,5-dimethyl-N-{[2-(2-methylmorpholin-4-yl)pyridin-4-yl]methyl}pyrimidin-2-amine', 'Z1546835071', '4,5-dimethyl-N-{[2-(2-methylmorpholin-4-yl)pyridin-4-yl]methyl}pyrimidin-2-amine', None]	313.19026	1.4002899999999996	positive	enamdisc	pluskal_enamine_5009_K22_id
AMZVUALLVXRFIE-UHFFFAOYSA-N	AMZVUALLVXRFIE	CC1(C)C(=O)NCCN1C(=O)C1CCCN(C(=O)CCOc2ccccc2)C1	CC1(C)C(=O)NCCN1C(=O)C1CCCN(C(=O)CCOc2ccccc2)C1	Z1171574457	['Z1171574457', '3,3-dimethyl-4-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]piperazin-2-one', 'Z1171574457', '3,3-dimethyl-4-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]piperazin-2-one', None]	387.215806	0.9686900000000016	both	enamdisc	pluskal_enamine_5009_L3_id
SKIPGIPTYDXLET-UHFFFAOYSA-N	SKIPGIPTYDXLET	Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1	Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1	Z1827049724	['Z1827049724', '3-(5-chloro-4-methylthiophene-2-sulfonamido)-2-hydroxypropanoic acid', 'Z1827049724', '3-(5-chloro-4-methylthiophene-2-sulfonamido)-2-hydroxypropanoic acid', None]	298.968892	0.2709999999999999	negative	enamdisc	pluskal_enamine_5009_L3_id
ZPVQISDKVBZDEE-UHFFFAOYSA-N	ZPVQISDKVBZDEE	O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12	O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12	AKOS008594479	['AKOS008594479', 'Z32439842', 'N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]thiophene-2-carboxamide', 'N-[2-(1H-indol-3-yl)ethyl]-2-[(thiophen-2-yl)formamido]acetamide', 'AKOS008594479', 'N-[2-(1H-indol-3-yl)ethyl]-2-[(thiophen-2-yl)formamido]acetamide', None]	327.104148	1.7802599999999995	both	enamdisc	pluskal_enamine_5009_L3_id
FKLHBFMZDLXDQN-UHFFFAOYSA-N	FKLHBFMZDLXDQN	CCn1nc(C)c(S(=O)(=O)Nc2c(Cl)cccn2)c1C	CCn1nc(C)c(S(=O)(=O)Nc2c(Cl)cccn2)c1C	N-(3-chloropyridin-2-yl)-1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide	['N-(3-chloropyridin-2-yl)-1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide']	314.060424	1.771	positive	enamdisc	pluskal_enamine_5009_L3_id
BBJARXBKDMUDJN-UHFFFAOYSA-N	BBJARXBKDMUDJN	Cn1c(-c2c3ncccc3ccc2)nnc1N1CCCC1	Cn1c(-c2c3ncccc3ccc2)nnc1N1CCCC1	8-[4-methyl-5-(pyrrolidin-1-yl)-4H-1,2,4-triazol-3-yl]quinoline	['8-[4-methyl-5-(pyrrolidin-1-yl)-4H-1,2,4-triazol-3-yl]quinoline']	279.148396	1.44145	positive	enamdisc	pluskal_enamine_5009_L3_id
ZBRABVUNEOOUNI-UHFFFAOYSA-N	ZBRABVUNEOOUNI	Cn1c(CCNC(=O)C23CC4CC(CC(C4)C2)C3)nc2c1cc(F)cc2	Cn1c(CCNC(=O)C23CC4CC(CC(C4)C2)C3)nc2c1cc(F)cc2	Z1171586852	['Z1171586852', 'N-[2-(6-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]adamantane-1-carboxamide', 'Z1171586852', 'N-[2-(6-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]adamantane-1-carboxamide', None]	355.205991	3.104370000000001	positive	enamdisc	pluskal_enamine_5009_L3_id
ALKNJSCLGPUVCA-UHFFFAOYSA-N	ALKNJSCLGPUVCA	O=C(O)CCNC(=O)c1cc(OC(F)F)ccc1	O=C(O)CCNC(=O)c1cc(OC(F)F)ccc1	AKOS005261924	['AKOS005261924', '3-[[3-(difluoromethoxy)benzoyl]amino]propanoic acid', 'Z85914405', '3-{[3-(difluoromethoxy)phenyl]formamido}propanoic acid', 'AKOS005261924', '3-{[3-(difluoromethoxy)phenyl]formamido}propanoic acid', None]	259.065614	0.9753800000000002	both	enamdisc	pluskal_enamine_5009_L3_id
JKVCBVDDPAVTTB-GFCCVEGCSA-N	JKVCBVDDPAVTTB	CC(C)C(NS(=O)(=O)c1cnc(-c2ccccc2)s1)C(=O)O	CC(C)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)s1)C(=O)O	Z2928031980	['Z2928031980', '(2R)-3-methyl-2-(2-phenyl-1,3-thiazole-5-sulfonamido)butanoic acid', 'Z2928031980', '(2R)-3-methyl-2-(2-phenyl-1,3-thiazole-5-sulfonamido)butanoic acid', None]	340.055149	1.70957	both	enamdisc	pluskal_enamine_5009_L3_id
QKPKMNACWOWRPJ-UHFFFAOYSA-N	QKPKMNACWOWRPJ	O=C(Cc1ccc(Cl)cc1)NC1(C(=O)O)CCSC1	O=C(Cc1ccc(Cl)cc1)NC1(C(=O)O)CCSC1	AKOS010952397	['AKOS010952397', 'Z839882830', '3-[[2-(4-chlorophenyl)acetyl]amino]thiolane-3-carboxylic acid', '3-[2-(4-chlorophenyl)acetamido]thiolane-3-carboxylic acid', 'AKOS010952397', '3-[2-(4-chlorophenyl)acetamido]thiolane-3-carboxylic acid', None]	299.038292	1.90429	negative	enamdisc	pluskal_enamine_5009_L4_id
NZUHVWMBLASKRB-UHFFFAOYSA-N	NZUHVWMBLASKRB	NC(=O)COc1ccc(NC(=O)c2cc(=O)[nH]c(C3CC3)c2)cc1	NC(=O)COc1ccc(NC(=O)c2cc(=O)[nH]c(C3CC3)c2)cc1	Z1718513433	['Z1718513433', 'N-[4-(carbamoylmethoxy)phenyl]-6-cyclopropyl-2-oxo-1,2-dihydropyridine-4-carboxamide', 'Z1718513433', 'N-[4-(carbamoylmethoxy)phenyl]-6-cyclopropyl-2-oxo-1,2-dihydropyridine-4-carboxamide', None]	327.121906	1.31615	both	enamdisc	pluskal_enamine_5009_L4_id
GYGWNWPVKYUCBY-UHFFFAOYSA-N	GYGWNWPVKYUCBY	CC(C)n1cc(CN2CCCC(CCC(=O)O)C2)cn1	CC(C)n1cc(CN2CCCC(CCC(=O)O)C2)cn1	Z1949088908	['Z1949088908', '3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanoic acid', 'Z1949088908', '3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanoic acid', None]	279.194677	2.486090000000001	positive	enamdisc	pluskal_enamine_5009_L4_id
MFKHZUXKWNKBEI-UHFFFAOYSA-N	MFKHZUXKWNKBEI	N#Cc1cnc2c(F)cc(F)cc2c1N1CCCC1	N#Cc1cnc2c(F)cc(F)cc2c1N1CCCC1	6,8-difluoro-4-(pyrrolidin-1-yl)quinoline-3-carbonitrile	['6,8-difluoro-4-(pyrrolidin-1-yl)quinoline-3-carbonitrile']	259.092104	2.12114	positive	enamdisc	pluskal_enamine_5009_L4_id
SOHBTEQKNABZAP-UHFFFAOYSA-N	SOHBTEQKNABZAP	O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Br)cc1	O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Br)cc1	N-(4-bromophenyl)-2-nitrobenzenesulfonamide	"['N-(4-bromophenyl)-2-nitrobenzenesulfonamide' '159048-82-5'
 'CBDivE_013996' 'SCHEMBL2452111' 'DTXSID101264513' 'AKOS001573958'
 'SR-01000394052' 'SR-01000394052-1' 'Z45620042'
 'N-(4-BROMOPHENYL)-2-NITROBENZENE-1-SULFONAMIDE']"	355.94664	2.28887	negative	enamdisc	pluskal_enamine_5009_L4_id
BQSVXZOAUDBNAT-UHFFFAOYSA-N	BQSVXZOAUDBNAT	Cc1nccc(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)n1	Cc1nccc(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)n1	Z1533970262	['Z1533970262', 'N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-2-methylpyrimidine-4-carboxamide', 'Z1533970262', 'N-[1-(3-chloropyridin-2-yl)-1H-pyrazol-3-yl]-2-methylpyrimidine-4-carboxamide', None]	314.068287	1.5913799999999996	positive	enamdisc	pluskal_enamine_5009_L4_id
MDBVBNRJRQAGEP-UHFFFAOYSA-N	MDBVBNRJRQAGEP	Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)N(C)C1CCN(C)CC1	Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)N(C)C1CCN(C)CC1	Z68081695	['Z68081695', 'N-methyl-2-(2-methyl-4-phenylquinolin-3-yl)-N-(1-methylpiperidin-4-yl)acetamide', 'Z68081695', 'N-methyl-2-(2-methyl-4-phenylquinolin-3-yl)-N-(1-methylpiperidin-4-yl)acetamide', None]	387.231063	3.3874600000000017	positive	enamdisc	pluskal_enamine_5009_L4_id
ATIOYLRGPSJUHL-UHFFFAOYSA-N	ATIOYLRGPSJUHL	CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1	CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1	AKOS033762370	['AKOS033762370', 'Z2112541288', '2-ethyl-1-{thieno[3,2-b]pyridine-6-sulfonyl}pyrrolidine-3-carboxylic acid', 'AKOS033762370', '2-ethyl-1-{thieno[3,2-b]pyridine-6-sulfonyl}pyrrolidine-3-carboxylic acid', None]	340.055149	1.6336699999999995	both	enamdisc	pluskal_enamine_5009_L4_id
DDHRIMCQZIBQNM-UHFFFAOYSA-N	DDHRIMCQZIBQNM	COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O	COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O	AKOS033734088	"['AKOS033734088' 'Z2016499743'
 'N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)-4-oxoimidazolidine-1-carboxamide']"	327.136511	0.68028	both	enamdisc	pluskal_enamine_5009_L5_id
XPRJYPMEFBYNEP-UHFFFAOYSA-N	XPRJYPMEFBYNEP	O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1	O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1	AKOS015719166	['AKOS015719166', 'Z1274466816', '2-{2-[(cyclohex-3-en-1-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', 'AKOS015719166', '2-{2-[(cyclohex-3-en-1-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', None]	280.088163	1.74688	both	enamdisc	pluskal_enamine_5009_L5_id
VKWGKWWLAFFXCJ-UHFFFAOYSA-N	VKWGKWWLAFFXCJ	CCN(CC)S(=O)(=O)NC(c1ccc(Cl)cc1)c1nccn1C	CCN(CC)S(=O)(=O)NC(c1ccc(Cl)cc1)c1nccn1C	Z237877198	['Z237877198', '{[(4-chlorophenyl)(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}diethylamine', 'Z237877198', '{[(4-chlorophenyl)(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}diethylamine', None]	356.107375	2.22968	positive	enamdisc	pluskal_enamine_5009_L5_id
FDDRBEFUTPIZDE-UHFFFAOYSA-N	FDDRBEFUTPIZDE	CCOC(=O)CSc1c2cnn(-c3ccccc3)c2ncn1	CCOC(=O)CSc1c2cnn(-c3ccccc3)c2ncn1	335223-43-3	['335223-43-3', 'ethyl 2-((1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetate', 'ethyl 2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetate', 'F1874-108', 'Maybridge3_002688', 'Oprea1_031586', 'Oprea1_299255', 'MLS000071977', 'CHEMBL1325865', 'SCHEMBL18236416', 'HMS1438K04', 'HMS2494P23', 'KUC109970N', '(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester', 'AKOS000571449', 'CCG-238008', 'HY-W590849', 'IDI1_014075', 'KSC-248-057', 'SMR000011541', 'CS-0647555', 'Z16382757', 'F1874-0108', 'ethyl2-((1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetate', 'ethyl 2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}sulfanyl)acetate', '335223-43-3', 'ethyl 2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}sulfanyl)acetate', None]	314.083747	1.7442599999999997	positive	enamdisc	pluskal_enamine_5009_L5_id
FVBMDOHBBQWMHA-UHFFFAOYSA-N	FVBMDOHBBQWMHA	Clc1ccc(-c2noc(C3CCNCC3)n2)cc1	Clc1ccc(-c2noc(C3CCNCC3)n2)cc1	276236-98-7	"['276236-98-7' '3-(4-chlorophenyl)-5-(piperidin-4-yl)-1,2,4-oxadiazole'
 '3-(4-chlorophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole'
 '4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine'
 'Piperidine, 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-'
 'Maybridge3_006877' 'Oprea1_755063' 'SCHEMBL4422352' 'DTXSID20351980'
 'FVBMDOHBBQWMHA-UHFFFAOYSA-N' 'BLA23698' 'AKOS004911663' 'CCG-246232'
 'IDI1_018264' 'EN300-1265240' 'F9994-0379' '260788-98-5'
 '3-(4-chlorophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole;hydrochloride'
 'SCHEMBL23858303'
 '4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine Hydrochloride'
 'EN300-7470539' 'Z1473033237'
 '3-(4-Chlorophenyl)-5-(piperidin-4-yl)-1,2,4-oxadiazole hydrochloride']"	263.08254	2.42227	positive	enamdisc	pluskal_enamine_5009_L5_id
YRAMSRVCXGFOCI-UHFFFAOYSA-N	YRAMSRVCXGFOCI	O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ncc(Cl)cc1	O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ncc(Cl)cc1	Z1183354199	['Z1183354199', '2-(4-bromophenyl)-N-[(5-chloropyridin-2-yl)sulfonyl]acetamide', 'Z1183354199', '2-(4-bromophenyl)-N-[(5-chloropyridin-2-yl)sulfonyl]acetamide', None]	387.928403	2.3823800000000004	negative	enamdisc	pluskal_enamine_5009_L5_id
AFPWDDYVTABLOL-UHFFFAOYSA-N	AFPWDDYVTABLOL	O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12	O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12	4-{[1,1'-biphenyl]-3-sulfonyl}-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine	"[""4-{[1,1'-biphenyl]-3-sulfonyl}-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine""]"	340.099397	1.67546	positive	enamdisc	pluskal_enamine_5009_L5_id
NWNGFYLIIPDLME-UHFFFAOYSA-N	NWNGFYLIIPDLME	O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1	O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1	Z3467210327	['Z3467210327', 'N-(cyclopropylmethyl)-2-fluoro-5-(1H-pyrazol-3-yl)benzamide', 'Z3467210327', 'N-(cyclopropylmethyl)-2-fluoro-5-(1H-pyrazol-3-yl)benzamide', None]	259.11209	1.92087	both	enamdisc	pluskal_enamine_5009_L5_id
YSBRRURJSLDRDE-UHFFFAOYSA-N	YSBRRURJSLDRDE	Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O	Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O	1-methyl-N-[(oxan-2-yl)methanesulfonyl]-6-oxo-1,6-dihydropyridine-3-carboxamide	['1-methyl-N-[(oxan-2-yl)methanesulfonyl]-6-oxo-1,6-dihydropyridine-3-carboxamide']	314.093643	0.8591799999999998	both	enamdisc	pluskal_enamine_5009_L6_id
DVPHUTOUIJNKTG-UHFFFAOYSA-N	DVPHUTOUIJNKTG	CC(O)CC1CCCN1C(=O)c1c(S(=O)(=O)N2CCOCC2)ccs1	CC(O)CC1CCCN1C(=O)c1c(S(=O)(=O)N2CCOCC2)ccs1	Z1501152730	['Z1501152730', '1-{1-[3-(morpholine-4-sulfonyl)thiophene-2-carbonyl]pyrrolidin-2-yl}propan-2-ol', 'Z1501152730', '1-{1-[3-(morpholine-4-sulfonyl)thiophene-2-carbonyl]pyrrolidin-2-yl}propan-2-ol', None]	388.112664	0.9817800000000004	positive	enamdisc	pluskal_enamine_5009_L6_id
WINXGOCJPRCJSG-UHFFFAOYSA-N	WINXGOCJPRCJSG	CC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1	CC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1	Z27754093	['Z27754093', '4-chloro-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide', '4-chloro-N-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]benzamide', 'Z27754093', '4-chloro-N-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]benzamide', None]	280.097855	2.02599	positive	enamdisc	pluskal_enamine_5009_L6_id
MAWFVJQWCRXRDC-UHFFFAOYSA-N	MAWFVJQWCRXRDC	O=C(O)c1cc(Cl)c(N2CCN(C(=O)CO)CC2)nc1	O=C(O)c1cc(Cl)c(N2CCN(C(=O)CO)CC2)nc1	AKOS033913663	['AKOS033913663', '5-chloro-6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyridine-3-carboxylic acid', 'AKOS033913663', '5-chloro-6-[4-(2-hydroxyacetyl)piperazin-1-yl]pyridine-3-carboxylic acid', None]	299.067284	-0.3612200000000001	negative	enamdisc	pluskal_enamine_5009_L6_id
JMYFWROUVGZJTF-KRWDZBQOSA-N	JMYFWROUVGZJTF	O=S(=O)(CCCN1CCOCC1)NC1CCCc2c1cc(F)cc2	O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2	AKOS034803963	['AKOS034803963', 'Z1958759584', 'N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-morpholin-4-ylpropane-1-sulfonamide', 'N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(morpholin-4-yl)propane-1-sulfonamide', 'AKOS034803963', 'N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(morpholin-4-yl)propane-1-sulfonamide', None]	356.156992	1.7353799999999997	positive	enamdisc	pluskal_enamine_5009_L6_id
MRTVQKZYYUXSDD-UHFFFAOYSA-N	MRTVQKZYYUXSDD	CC(CO)NC(=O)Nc1ncc(-c2cc(C(F)(F)F)ccc2)nc1	CC(CO)NC(=O)Nc1ncc(-c2cc(C(F)(F)F)ccc2)nc1	Z3409692396	['Z3409692396', '3-(1-hydroxypropan-2-yl)-1-{5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl}urea', 'Z3409692396', '3-(1-hydroxypropan-2-yl)-1-{5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl}urea', None]	340.11471	1.84936	both	enamdisc	pluskal_enamine_5009_L6_id
HXGLIEUQPMWDNH-UHFFFAOYSA-N	HXGLIEUQPMWDNH	Cc1c2ccc(NC(=O)C3CCOCC3)cc2n[nH]1	Cc1c2ccc(NC(=O)C3CCOCC3)cc2n[nH]1	Z1571962420	['Z1571962420', 'N-(3-methyl-1H-indazol-6-yl)oxane-4-carboxamide', 'Z1571962420', 'N-(3-methyl-1H-indazol-6-yl)oxane-4-carboxamide', None]	259.132077	1.3726799999999997	both	enamdisc	pluskal_enamine_5009_L6_id
JDJNIEVLOUVKKL-UHFFFAOYSA-N	JDJNIEVLOUVKKL	COc1cccc2c1CCN(C(=O)Nc1c(C)ccn(C)c1=O)C2	COc1cccc2c1CCN(C(=O)Nc1c(C)ccn(C)c1=O)C2	Z1643930919	['Z1643930919', 'N-(1,4-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z1643930919', 'N-(1,4-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	327.158292	2.1852600000000004	positive	enamdisc	pluskal_enamine_5009_L6_id
MFOTWCKRJIMOQN-UHFFFAOYSA-N	MFOTWCKRJIMOQN	O=C1CCCN1CCN1CCCC1c1cnccc1	O=C1CCCN1CCN1CCCC1c1cnccc1	Z1525878694	['Z1525878694', '1-[2-(2-Pyridin-3-ylpyrrolidin-1-yl)ethyl]pyrrolidin-2-one', '1-{2-[2-(pyridin-3-yl)pyrrolidin-1-yl]ethyl}pyrrolidin-2-one', 'Z1525878694', '1-{2-[2-(pyridin-3-yl)pyrrolidin-1-yl]ethyl}pyrrolidin-2-one', None]	259.168462	1.7861900000000002	positive	enamdisc	pluskal_enamine_5009_L7_id
ZXNRCKMAQRFQAE-UHFFFAOYSA-N	ZXNRCKMAQRFQAE	O=C(C1CCc2n[nH]nc2C1)N1CCn2c(cnc2C(F)(F)F)C1	O=C(C1CCc2n[nH]nc2C1)N1CCn2c(cnc2C(F)(F)F)C1	AKOS034098912	['AKOS034098912', 'Z2962242984', '5-[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl]-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole', 'AKOS034098912', '5-[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl]-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole', None]	340.125944	0.94846	both	enamdisc	pluskal_enamine_5009_L7_id
YAHRYRDHBUBZTJ-UHFFFAOYSA-N	YAHRYRDHBUBZTJ	O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1	O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1	N-[2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]-3-phenyl-1H-pyrazole-4-carboxamide	['N-[2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]-3-phenyl-1H-pyrazole-4-carboxamide']	388.164774	1.4175299999999993	both	enamdisc	pluskal_enamine_5009_L7_id
DFCYIMJFRXQLGT-UHFFFAOYSA-N	DFCYIMJFRXQLGT	COCc1nc(C)c(C(=O)N(C)c2cn(C)nc2)s1	COCc1nc(C)c(C(=O)N(C)c2cn(C)nc2)s1	Z1528640388	['Z1528640388', '2-(methoxymethyl)-N,4-dimethyl-N-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxamide', 'Z1528640388', '2-(methoxymethyl)-N,4-dimethyl-N-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxamide', None]	280.099397	1.0632799999999998	positive	enamdisc	pluskal_enamine_5009_L7_id
UVFCQNHQYPMRET-UHFFFAOYSA-N	UVFCQNHQYPMRET	CCOc1ccccc1C(=O)N1CCN(C)c2c1ccc(OC)n2	CCOc1ccccc1C(=O)N1CCN(C)c2c1ccc(OC)n2	Z3000697009	['Z3000697009', '1-(2-ethoxybenzoyl)-6-methoxy-4-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazine', 'Z3000697009', '1-(2-ethoxybenzoyl)-6-methoxy-4-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazine', None]	327.158292	0.8447499999999999	positive	enamdisc	pluskal_enamine_5009_L7_id
PCCLLBHHGHQTQC-UHFFFAOYSA-N	PCCLLBHHGHQTQC	CCn1ncc2cc(C(=O)NC3CCC4(CCOCC4)CC3)c(C)nc21	CCn1ncc2cc(C(=O)NC3CCC4(CCOCC4)CC3)c(C)nc21	Z1994387487	['Z1994387487', '1-ethyl-6-methyl-N-{3-oxaspiro[5.5]undecan-9-yl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'Z1994387487', '1-ethyl-6-methyl-N-{3-oxaspiro[5.5]undecan-9-yl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	356.221226	2.690980000000001	both	enamdisc	pluskal_enamine_5009_L7_id
CMUCATSTSGRTGU-UHFFFAOYSA-N	CMUCATSTSGRTGU	CC1(O)CCN(S(=O)(=O)c2cc3c(cc2)OCCO3)C1	CC1(O)CCN(S(=O)(=O)c2cc3c(cc2)OCCO3)C1	Z1544985892	['Z1544985892', '1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-methylpyrrolidin-3-ol', 'Z1544985892', '1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-methylpyrrolidin-3-ol', None]	299.082744	-0.4296299999999997	positive	enamdisc	pluskal_enamine_5009_L7_id
HQVMCSCKDHDESA-UHFFFAOYSA-N	HQVMCSCKDHDESA	O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CCCNCC1	O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CCCNCC1	Z927330016	['Z927330016', '1-[4-(4-fluorophenoxy)benzoyl]-1,4-diazepane', 'Z927330016', '1-[4-(4-fluorophenoxy)benzoyl]-1,4-diazepane', None]	314.143056	2.07397	positive	enamdisc	pluskal_enamine_5009_L7_id
BLRNBKYPBRJNDC-UHFFFAOYSA-N	BLRNBKYPBRJNDC	OCCOC1CCN(c2c3ccc(C(F)(F)F)cc3ncc2)CC1	OCCOC1CCN(c2c3ccc(C(F)(F)F)cc3ncc2)CC1	AKOS033396248	['AKOS033396248', 'Z1521892219', '2-({1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl}oxy)ethan-1-ol', 'AKOS033396248', '2-({1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl}oxy)ethan-1-ol', None]	340.139863	2.36756	positive	enamdisc	pluskal_enamine_5009_L8_id
XMSAZWMVGMMBGL-FUBQLUNQSA-N	XMSAZWMVGMMBGL	CC(NC(=O)C(N)Cc1cn(Cc2ccccc2)cn1)C1CCOCC1	CC(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C1CCOCC1	Z2464333387	['Z2464333387', '(2S)-2-amino-3-(1-benzyl-1H-imidazol-4-yl)-N-[1-(oxan-4-yl)ethyl]propanamide', 'Z2464333387', '(2S)-2-amino-3-(1-benzyl-1H-imidazol-4-yl)-N-[1-(oxan-4-yl)ethyl]propanamide', None]	356.221226	1.6230799999999996	positive	enamdisc	pluskal_enamine_5009_L8_id
SBOGGTALFGSKRT-UHFFFAOYSA-N	SBOGGTALFGSKRT	CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1	CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1	N-[(1-propylpyrrolidin-3-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-amine	['N-[(1-propylpyrrolidin-3-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-amine']	259.179696	1.2926699999999998	both	enamdisc	pluskal_enamine_5009_L8_id
DNFPNZCABLUWKY-UHFFFAOYSA-N	DNFPNZCABLUWKY	CCOC(=O)CCC(C)Sc1nc2ncncc2[nH]1	CCOC(=O)CCC(C)Sc1nc2ncncc2[nH]1	ethyl 4-(7H-purin-8-ylsulfanyl)pentanoate	['ethyl 4-(7H-purin-8-ylsulfanyl)pentanoate']	280.099397	1.64037	both	enamdisc	pluskal_enamine_5009_L8_id
XQNBJVIBCWDNFQ-UHFFFAOYSA-N	XQNBJVIBCWDNFQ	CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1	CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1	Z600504540	['Z600504540', '3-{[(4-ethoxyphenyl)formamido]methyl}benzoic acid', 'Z600504540', '3-{[(4-ethoxyphenyl)formamido]methyl}benzoic acid', None]	299.115758	2.0869600000000004	both	enamdisc	pluskal_enamine_5009_L8_id
IFEHVSJNKKKWJK-UHFFFAOYSA-N	IFEHVSJNKKKWJK	Cc1noc(C2CCCCN2C(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)n1	Cc1noc(C2CCCCN2C(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)n1	Z2094922462	['Z2094922462', '4-{3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl}-10-oxa-4-azatricyclo[5.2.1.0,2,6]decane-3,5-dione', 'Z2094922462', '4-{3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl}-10-oxa-4-azatricyclo[5.2.1.0,2,6]decane-3,5-dione', None]	388.17467	0.8746999999999998	positive	enamdisc	pluskal_enamine_5009_L8_id
QNKXMWDMMBJHAQ-UHFFFAOYSA-N	QNKXMWDMMBJHAQ	CN(C)C(=O)Cn1ccc2c1ccc(NC(=O)N1CCCC1)c2	CN(C)C(=O)Cn1ccc2c1ccc(NC(=O)N1CCCC1)c2	AKOS008890059	['AKOS008890059', 'Z978735480', 'N-[1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]pyrrolidine-1-carboxamide', 'N-{1-[(dimethylcarbamoyl)methyl]-1H-indol-5-yl}pyrrolidine-1-carboxamide', 'AKOS008890059', 'N-{1-[(dimethylcarbamoyl)methyl]-1H-indol-5-yl}pyrrolidine-1-carboxamide', None]	314.174276	1.5481699999999994	positive	enamdisc	pluskal_enamine_5009_L8_id
HYNGXLGGFHVYTL-UHFFFAOYSA-N	HYNGXLGGFHVYTL	CC(=O)N1CCCCC1C(=O)NCc1cc(-n2cncn2)ccc1	CC(=O)N1CCCCC1C(=O)NCc1cc(-n2cncn2)ccc1	AKOS033394223	['AKOS033394223', 'Z1519191139', '1-acetyl-N-{[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-2-carboxamide', 'AKOS033394223', '1-acetyl-N-{[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-2-carboxamide', None]	327.169525	1.0397799999999993	both	enamdisc	pluskal_enamine_5009_L8_id
JTEBEKDSVHYSBI-UHFFFAOYSA-N	JTEBEKDSVHYSBI	CC1(C)CCN(C(=O)CCc2nc(-c3ccncc3)no2)CC1	CC1(C)CCN(C(=O)CCc2nc(-c3ccncc3)no2)CC1	Z1038934538	['Z1038934538', '1-(4,4-dimethylpiperidin-1-yl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', 'Z1038934538', '1-(4,4-dimethylpiperidin-1-yl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', None]	314.174276	2.2780700000000005	positive	enamdisc	pluskal_enamine_5009_L9_id
SSNLWNVXEKGFEL-UHFFFAOYSA-N	SSNLWNVXEKGFEL	CN(Cc1cc2ccccc2[nH]1)C(=O)c1c(Oc2ccccc2)ccnc1	CN(Cc1cc2ccccc2[nH]1)C(=O)c1c(Oc2ccccc2)ccnc1	Z2000101930	['Z2000101930', 'N-[(1H-indol-2-yl)methyl]-N-methyl-4-phenoxypyridine-3-carboxamide', 'Z2000101930', 'N-[(1H-indol-2-yl)methyl]-N-methyl-4-phenoxypyridine-3-carboxamide', None]	357.147727	3.164740000000002	both	enamdisc	pluskal_enamine_5009_L9_id
FFIUZELPBMMLAI-UHFFFAOYSA-N	FFIUZELPBMMLAI	N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1	N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1	3-[(2-Cyanothiophen-3-yl)sulfonylamino]propanoic acid	['3-[(2-Cyanothiophen-3-yl)sulfonylamino]propanoic acid', 'Z2475850464', '3-(2-cyanothiophene-3-sulfonamido)propanoic acid', '3-[(2-Cyanothiophen-3-yl)sulfonylamino]propanoic acid', '3-(2-cyanothiophene-3-sulfonamido)propanoic acid', None]	259.992549	0.2100599999999994	negative	enamdisc	pluskal_enamine_5009_L9_id
VUIOSSGJKQPWFI-UHFFFAOYSA-N	VUIOSSGJKQPWFI	COC(=O)C1CCn2c(nnc2C2Cc3ccccc3O2)C1	COC(=O)C1CCn2c(nnc2C2Cc3ccccc3O2)C1	AKOS034023531	['AKOS034023531', 'Z2768784317', 'Methyl 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', 'methyl 3-(2,3-dihydro-1-benzofuran-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', 'AKOS034023531', 'methyl 3-(2,3-dihydro-1-benzofuran-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', None]	299.126991	1.0631599999999997	positive	enamdisc	pluskal_enamine_5009_L9_id
BNOTWMVWLRRDOJ-UHFFFAOYSA-N	BNOTWMVWLRRDOJ	Cc1nc(Cn2cc(C(=O)NCC3CCC(F)(F)CC3)nn2)no1	Cc1nc(Cn2cc(C(=O)NCC3CCC(F)(F)CC3)nn2)no1	Z2001600121	['Z2001600121', 'N-[(4,4-difluorocyclohexyl)methyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', 'Z2001600121', 'N-[(4,4-difluorocyclohexyl)methyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', None]	340.14593	1.4089899999999995	both	enamdisc	pluskal_enamine_5009_L9_id
KKQYLJWYHHKDOH-UHFFFAOYSA-N	KKQYLJWYHHKDOH	Cn1ccc2c(cc(NC(=O)N3CCC(C(C)(C)C)C3)cc2)c1=O	Cn1ccc2c(cc(NC(=O)N3CCC(C(C)(C)C)C3)cc2)c1=O	AKOS031756470	['AKOS031756470', 'Z2059893554', '3-tert-butyl-N-(2-methyl-1-oxo-1,2-dihydroisoquinolin-7-yl)pyrrolidine-1-carboxamide', 'AKOS031756470', '3-tert-butyl-N-(2-methyl-1-oxo-1,2-dihydroisoquinolin-7-yl)pyrrolidine-1-carboxamide', None]	327.194677	3.5292600000000025	positive	enamdisc	pluskal_enamine_5009_L9_id
SPWPYULTBZMJEX-QPUJVOFHSA-N	SPWPYULTBZMJEX	O=C(Nc1nc(C2CC2)ns1)N1CCC2(O)CC2C1	O=C(Nc1nc(C2CC2)ns1)N1CC[C@@]2(O)C[C@H]2C1	Z2625373922	['Z2625373922', 'rac-(1R,6R)-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-6-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxamide', 'Z2625373922', 'rac-(1R,6R)-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-6-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxamide', None]	280.099397	0.96878	both	enamdisc	pluskal_enamine_5009_L9_id
KVSFXUSBKBIGHX-GOJJAZKQSA-N	KVSFXUSBKBIGHX	CC(C)(CC1CCCN(C(=O)C2C3CCC(CC3)C2C(F)(F)F)C1)C(N)=O	CC(C)(CC1CCCN(C(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)C1)C(N)=O	Z2407604707	['Z2407604707', 'rac-2,2-dimethyl-3-{1-[(2R,3R)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carbonyl]piperidin-3-yl}propanamide', 'Z2407604707', 'rac-2,2-dimethyl-3-{1-[(2R,3R)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carbonyl]piperidin-3-yl}propanamide', None]	388.233763	3.7413000000000025	both	enamdisc	pluskal_enamine_5009_L9_id
OWSMLRXOLHPRRH-UHFFFAOYSA-N	OWSMLRXOLHPRRH	O=S1(=Nc2ccccc2)CCC2(CC1)CN(c1ccccn1)CCO2	O=S1(=Nc2ccccc2)CCC2(CC1)CN(c1ccccn1)CCO2	Z3415176455	['Z3415176455', '9-(phenylimino)-4-(pyridin-2-yl)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', 'Z3415176455', '9-(phenylimino)-4-(pyridin-2-yl)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', None]	357.151098	2.489280000000001	positive	enamdisc	pluskal_enamine_5009_L10_id
HHKNWMGYTYBWNK-UHFFFAOYSA-N	HHKNWMGYTYBWNK	O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1	O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1	Z1499630915	['Z1499630915', '6-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole', 'Z1499630915', '6-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole', None]	314.185509	0.9354799999999992	both	enamdisc	pluskal_enamine_5009_L10_id
FTMITCUMAZLMDN-UHFFFAOYSA-N	FTMITCUMAZLMDN	CN(CCC(=O)O)C(=O)c1c(C(F)(F)F)scc1	CN(CCC(=O)O)C(=O)c1c(C(F)(F)F)scc1	AKOS034017727	['AKOS034017727', 'Z2755335474', '3-{N-methyl-1-[2-(trifluoromethyl)thiophen-3-yl]formamido}propanoic acid', 'AKOS034017727', '3-{N-methyl-1-[2-(trifluoromethyl)thiophen-3-yl]formamido}propanoic acid', None]	281.033349	2.20418	both	enamdisc	pluskal_enamine_5009_L10_id
XTEYOIRWTNWSNF-UHFFFAOYSA-N	XTEYOIRWTNWSNF	NC1CN(c2nc3ccccc3[nH]2)C1	NC1CN(c2nc3ccccc3[nH]2)C1	1-(1H-1,3-Benzodiazol-2-yl)azetidin-3-amine	"['1-(1H-1,3-Benzodiazol-2-yl)azetidin-3-amine' '1478808-88-6'
 'AKOS014584274' '1-(1H-benzimidazol-2-yl)azetidin-3-amine' 'CS-0285593'
 '1-(1h-Benzo[d]imidazol-2-yl)azetidin-3-amine' 'EN300-1706620'
 '2228650-07-3'
 '1-(1H-Benzo[d]imidazol-2-yl)azetidin-3-amine dihydrochloride'
 '1-(1H-1,3-benzodiazol-2-yl)azetidin-3-amine dihydrochloride'
 '1-(1H-benzimidazol-2-yl)azetidin-3-amine;dihydrochloride'
 'starbld0023099' 'EN300-1722780' 'Z3251595389']"	188.106196	-0.0988300000000001	positive	enamdisc	pluskal_enamine_5009_L10_id
QSGNYVQABLEPHO-UHFFFAOYSA-N	QSGNYVQABLEPHO	Cc1ccccc1-n1cc(C(=O)NCC2CCCOC2)cn1	Cc1ccccc1-n1cc(C(=O)NCC2CCCOC2)cn1	Z1183508971	['Z1183508971', '1-(2-methylphenyl)-N-[(oxan-3-yl)methyl]-1H-pyrazole-4-carboxamide', 'Z1183508971', '1-(2-methylphenyl)-N-[(oxan-3-yl)methyl]-1H-pyrazole-4-carboxamide', None]	299.163377	2.03769	both	enamdisc	pluskal_enamine_5009_L10_id
NCCUCVBBGGWOAE-UHFFFAOYSA-N	NCCUCVBBGGWOAE	Fc1c(OC2CCN(Cc3cn(CC(F)F)nc3)CC2)nccc1	Fc1c(OC2CCN(Cc3cn(CC(F)F)nc3)CC2)nccc1	AKOS033807618	['AKOS033807618', 'Z2226518665', '2-[1-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]methyl]piperidin-4-yl]oxy-3-fluoropyridine', '2-[(1-{[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]-3-fluoropyridine', 'AKOS033807618', '2-[(1-{[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]-3-fluoropyridine', None]	340.151096	2.2085800000000004	positive	enamdisc	pluskal_enamine_5009_L10_id
IJLPBARLIPHNEP-UHFFFAOYSA-N	IJLPBARLIPHNEP	O=c1[nH]c(-c2cc(-n3cccn3)ncc2)nc2c1sc(-c1ccc(F)cc1)c2	O=c1[nH]c(-c2cc(-n3cccn3)ncc2)nc2c1sc(-c1ccc(F)cc1)c2	6-(4-fluorophenyl)-2-[2-(1H-pyrazol-1-yl)pyridin-4-yl]-3H,4H-thieno[3,2-d]pyrimidin-4-one	['6-(4-fluorophenyl)-2-[2-(1H-pyrazol-1-yl)pyridin-4-yl]-3H,4H-thieno[3,2-d]pyrimidin-4-one']	389.074659	3.559820000000002	both	enamdisc	pluskal_enamine_5009_L10_id
DDNLMHUETAOSIO-UHFFFAOYSA-N	DDNLMHUETAOSIO	Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12	Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12	1-{7-cyclopentyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-methyl-1,4-diazepane	['1-{7-cyclopentyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-methyl-1,4-diazepane']	327.242296	2.3866900000000006	positive	enamdisc	pluskal_enamine_5009_L10_id
GYSXBDGCFUVGPP-UHFFFAOYSA-N	GYSXBDGCFUVGPP	Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1	Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1	Z2434438196	['Z2434438196', 'N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-(pyrrolidin-3-yl)propanamide', 'Z2434438196', 'N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-(pyrrolidin-3-yl)propanamide', None]	299.163377	2.1628800000000004	both	enamdisc	pluskal_enamine_5009_L11_id
RQBPESXSQBDODO-UHFFFAOYSA-N	RQBPESXSQBDODO	CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1	CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1	AKOS034274054	"['AKOS034274054' 'Z394600142'
 'N-[1-(3-phenylbutanoyl)piperidin-4-yl]cyclopropanecarboxamide']"	314.199428	2.642690000000001	positive	enamdisc	pluskal_enamine_5009_L11_id
HXAYSOXJYXDTCF-UHFFFAOYSA-N	HXAYSOXJYXDTCF	O=C1CCc2c(ccc(C(=O)Nc3cn(CC4CCCO4)nc3)c2)N1	O=C1CCc2c(ccc(C(=O)Nc3cn(CC4CCCO4)nc3)c2)N1	Z748561804	['Z748561804', '2-oxo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3,4-dihydro-1H-quinoline-6-carboxamide', '2-oxo-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1,2,3,4-tetrahydroquinoline-6-carboxamide', 'Z748561804', '2-oxo-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1,2,3,4-tetrahydroquinoline-6-carboxamide', None]	340.153541	1.3284599999999998	both	enamdisc	pluskal_enamine_5009_L11_id
ZDBZAMLSIVSLRF-UHFFFAOYSA-N	ZDBZAMLSIVSLRF	COC(=O)c1cnc(C2CCNCC2)[nH]1	COC(=O)c1cnc(C2CCNCC2)[nH]1	methyl 2-(piperidin-4-yl)-1H-imidazole-4-carboxylate	"['methyl 2-(piperidin-4-yl)-1H-imidazole-4-carboxylate' '1211535-44-2'
 'AKOS024164514' 'EN300-1672101' '2490412-70-7'
 'Methyl 2-piperidin-4-yl-1H-imidazole-5-carboxylate;dihydrochloride'
 'EN300-27113691' 'Z4607034157'
 'methyl 2-(piperidin-4-yl)-1H-imidazole-5-carboxylate dihydrochloride']"	209.116427	0.5538799999999998	both	enamdisc	pluskal_enamine_5009_L11_id
HIHRSGIIMYRXCV-UHFFFAOYSA-N	HIHRSGIIMYRXCV	NS(=O)(=O)c1ccc(CC(=O)NC2(C(F)(F)F)CC2)s1	NS(=O)(=O)c1ccc(CC(=O)NC2(C(F)(F)F)CC2)s1	Z1968155829	['Z1968155829', '2-(5-sulfamoylthiophen-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]acetamide', 'Z1968155829', '2-(5-sulfamoylthiophen-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]acetamide', None]	328.016319	0.9863799999999998	negative	enamdisc	pluskal_enamine_5009_L11_id
QZRUNUQIVQUQQW-UHFFFAOYSA-N	QZRUNUQIVQUQQW	CC1CN(C(=O)C2CCCc3c2nc(Nc2ccccc2)s3)CCO1	CC1CN(C(=O)C2CCCc3c2nc(Nc2ccccc2)s3)CCO1	CHEMBL5023729	['CHEMBL5023729', 'Z2254383936', '4-(2-methylmorpholine-4-carbonyl)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine', 'CHEMBL5023729', '4-(2-methylmorpholine-4-carbonyl)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine', None]	357.151098	2.6832600000000006	positive	enamdisc	pluskal_enamine_5009_L11_id
IZDXMEGQUIJBCN-UHFFFAOYSA-N	IZDXMEGQUIJBCN	Cc1ccccc1C(=O)Nc1ncc(C(C)C)s1	Cc1ccccc1C(=O)Nc1ncc(C(C)C)s1	SCHEMBL5836180	['SCHEMBL5836180', 'Z1265428929', '2-methyl-N-[5-(propan-2-yl)-1,3-thiazol-2-yl]benzamide', 'SCHEMBL5836180', '2-methyl-N-[5-(propan-2-yl)-1,3-thiazol-2-yl]benzamide', None]	260.098334	3.2824800000000014	positive	enamdisc	pluskal_enamine_5009_L11_id
BOBRQTBALAVQGC-UHFFFAOYSA-N	BOBRQTBALAVQGC	COc1ccccc1N1CCC(NC(=O)NCCN2CCOC(C)(C)C2)CC1	COc1ccccc1N1CCC(NC(=O)NCCN2CCOC(C)(C)C2)CC1	Z1017747052	['Z1017747052', '1-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[1-(2-methoxyphenyl)piperidin-4-yl]urea', 'Z1017747052', '1-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[1-(2-methoxyphenyl)piperidin-4-yl]urea', None]	390.263091	1.2309800000000015	both	enamdisc	pluskal_enamine_5009_L11_id
VIYBDBNFTCUAHJ-UHFFFAOYSA-N	VIYBDBNFTCUAHJ	O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1	O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1	Z2396010955	['Z2396010955', '1-[1-(pyrazin-2-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', 'Z2396010955', '1-[1-(pyrazin-2-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', None]	260.102174	-0.2176200000000003	negative	enamdisc	pluskal_enamine_5009_L12_id
SLPDOOYTUGRWDL-UHFFFAOYSA-N	SLPDOOYTUGRWDL	O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1	O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1	Z2437424895	['Z2437424895', '3-(piperidin-4-yl)-N-[4-(4H-1,2,4-triazol-3-yl)phenyl]propanamide', 'Z2437424895', '3-(piperidin-4-yl)-N-[4-(4H-1,2,4-triazol-3-yl)phenyl]propanamide', None]	299.17461	1.4293699999999996	both	enamdisc	pluskal_enamine_5009_L12_id
PGTLBICIHSVBNI-UHFFFAOYSA-N	PGTLBICIHSVBNI	COC(=O)c1ncc(C(=O)NCC(C)(C)c2ccc(Br)cc2)nc1	COC(=O)c1ncc(C(=O)NCC(C)(C)c2ccc(Br)cc2)nc1	Z1575139381	['Z1575139381', 'methyl 5-{[2-(4-bromophenyl)-2-methylpropyl]carbamoyl}pyrazine-2-carboxylate', 'Z1575139381', 'methyl 5-{[2-(4-bromophenyl)-2-methylpropyl]carbamoyl}pyrazine-2-carboxylate', None]	391.053154	2.5691700000000006	missing	enamdisc	pluskal_enamine_5009_L12_id
UYBDWKKGNXHDBF-UHFFFAOYSA-N	UYBDWKKGNXHDBF	CCOC(=O)C1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1	CCOC(=O)C1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1	ethyl 1-(3-(4-oxoquinazolin-3(4H)-yl)propanoyl)piperidine-3-carboxylate	['ethyl 1-(3-(4-oxoquinazolin-3(4H)-yl)propanoyl)piperidine-3-carboxylate', 'AKOS005552052', 'Z242649138', 'ethyl 1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-3-carboxylate', 'ethyl 1-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]piperidine-3-carboxylate', 'ethyl 1-(3-(4-oxoquinazolin-3(4H)-yl)propanoyl)piperidine-3-carboxylate', 'ethyl 1-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]piperidine-3-carboxylate', None]	357.168856	2.0597699999999994	positive	enamdisc	pluskal_enamine_5009_L12_id
VQAYFKKCNSOZKM-IOSLPCCCSA-N	VQAYFKKCNSOZKM	CNc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1	CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1	N6-Methyladenosine	"['N6-Methyladenosine' '1867-73-8' 'N-Methyladenosine' '6-Methyladenosine'
 'Adenosine, N-methyl-' 'N(6)-Methyladenosine' '6-Methylaminopurinosine'
 '6-Methylaminopurine riboside'
 '(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(methylamino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol'
 '6-Methylaminopurine D-riboside' '6-Methylaminopurine ribonucleoside'
 'N6-methyladenosine (m6A)' '(N-6)-Methyladenosine' 'M6A' 'CHEBI:21891'
 'N(6)-monomethyladenosine' '6-Methylaminopurine 9-ribofuranoside'
 'NSC-29409' 'CHEMBL383144' 'CLE6G00625'
 '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol'
 '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9H-purin-9-yl]oxolane-3,4-diol'
 '(2R,3S,4R,5R)-2-Hydroxymethyl-5-(6-methylamino-purin-9-yl)-tetrahydro-furan-3,4-diol'
 '6-Methyladenosine;N-Methyladenosine' 'UNII-CLE6G00625' 'MFCD00005739'
 'NSC627045' '4rdn' '6MD' 'Prestwick_343' 'N6 -methyladenosine'
 'Prestwick0_000338' 'Prestwick1_000338' 'Prestwick2_000338'
 'Prestwick3_000338' 'Epitope ID:140951' 'SCHEMBL40634' 'BSPBio_000375'
 'MLS002153780' 'SPBio_002296' 'BPBio1_000413' 'DTXSID6020858'
 'VQAYFKKCNSOZKM-IOSLPCCCSA-N' 'HMS1569C17' 'HMS2096C17' 'HMS2234N05'
 'HMS3713C17' 'HY-N0086' 'BDBM50163023' 'PDSP1_001030' 'PDSP2_001014'
 's3190' 'AKOS024260287' 'CCG-220338' 'CS-3285' 'GS-6701'
 'NCGC00162241-01' 'NCGC00162241-02' 'NCGC00162241-04' 'NCGC00162241-09'
 'BP-58658' 'SMR001233164' '6-methylamino-9-beta-D-ribofuranosyl-Purine'
 'SW196617-3' '6-methylamino-9-beta-delta-ribofuranosyl-Purine'
 'EN300-255003' 'F12902' 'Purine, 6-methylamino-9-beta-D-ribofuranosyl-'
 'J-700317' 'Q6951996' 'BRD-K81807412-001-03-1' 'Z2088406258'
 '(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]tetrahydrofuran-3,4-diol']"	281.112404	-2.329529999999999	both	enamdisc	pluskal_enamine_5009_L12_id
IKSADBVWNTWGAI-UHFFFAOYSA-N	IKSADBVWNTWGAI	Cc1cc2c(cc1C)C1CC(C)(O2)N(Cc2cccs2)C(=O)N1	Cc1cc2c(cc1C)C1CC(C)(O2)N(Cc2cccs2)C(=O)N1	Z3206206734	['Z3206206734', '4,5,9-trimethyl-10-[(thiophen-2-yl)methyl]-8-oxa-10,12-diazatricyclo[7.3.1.0,2,7]trideca-2(7),3,5-trien-11-one', 'Z3206206734', '4,5,9-trimethyl-10-[(thiophen-2-yl)methyl]-8-oxa-10,12-diazatricyclo[7.3.1.0,2,7]trideca-2(7),3,5-trien-11-one', None]	328.124549	3.4488900000000022	positive	enamdisc	pluskal_enamine_5009_L12_id
IVUKHIKTFOQAPW-UHFFFAOYSA-N	IVUKHIKTFOQAPW	CNC(=O)C1(c2nc(-c3ccc(N4CCCC4=O)cc3)no2)CCC1	CNC(=O)C1(c2nc(-c3ccc(N4CCCC4=O)cc3)no2)CCC1	Z1682711522	['Z1682711522', 'N-methyl-1-{3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}cyclobutane-1-carboxamide', 'Z1682711522', 'N-methyl-1-{3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}cyclobutane-1-carboxamide', None]	340.15354	1.2157599999999993	positive	enamdisc	pluskal_enamine_5009_L12_id
OQQAEZAPLMRRJR-UHFFFAOYSA-N	OQQAEZAPLMRRJR	Cc1c(C(=O)O)c(NS(=O)(=O)c2cscc2)c(F)cc1	Cc1c(C(=O)O)c(NS(=O)(=O)c2cscc2)c(F)cc1	Z2066021753	['Z2066021753', '3-fluoro-6-methyl-2-(thiophene-3-sulfonamido)benzoic acid', 'Z2066021753', '3-fluoro-6-methyl-2-(thiophene-3-sulfonamido)benzoic acid', None]	315.003528	2.0965800000000003	negative	enamdisc	pluskal_enamine_5009_L12_id
INTNFDWTLNEQAH-UHFFFAOYSA-N	INTNFDWTLNEQAH	Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1	Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1	N-[4-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]-2-(morpholin-3-yl)acetamide	['N-[4-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]-2-(morpholin-3-yl)acetamide']	328.153541	1.1468699999999994	both	enamdisc	pluskal_enamine_5009_L13_id
JMDRHAFQLJLWNG-UHFFFAOYSA-N	JMDRHAFQLJLWNG	Cc1cc(S(=O)(=O)Nc2cn(CC(=O)O)nc2)c(C)s1	Cc1cc(S(=O)(=O)Nc2cn(CC(=O)O)nc2)c(C)s1	AKOS010245111	['AKOS010245111', 'Z728875180', '2-[4-[(2,5-dimethylthiophen-3-yl)sulfonylamino]pyrazol-1-yl]acetic acid', '2-[4-(2,5-dimethylthiophene-3-sulfonamido)-1H-pyrazol-1-yl]acetic acid', 'AKOS010245111', '2-[4-(2,5-dimethylthiophene-3-sulfonamido)-1H-pyrazol-1-yl]acetic acid', None]	315.034748	0.8488	both	enamdisc	pluskal_enamine_5009_L13_id
JDTZRMPEVIBPKL-UHFFFAOYSA-N	JDTZRMPEVIBPKL	O=C1COc2c(cc(C(=O)N3CCCCC3)cc2)N1	O=C1COc2c(cc(C(=O)N3CCCCC3)cc2)N1	6-(piperidin-1-ylcarbonyl)-2H-1,4-benzoxazin-3(4H)-one	"['6-(piperidin-1-ylcarbonyl)-2H-1,4-benzoxazin-3(4H)-one'
 'SCHEMBL14072961' 'HMS3481G01' 'AKOS008982117'
 '6-(piperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one' 'Z82287513'
 '6-(PIPERIDINE-1-CARBONYL)-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE']"	260.116092	0.7458699999999998	both	enamdisc	pluskal_enamine_5009_L13_id
VODBJYZANRQKAT-UHFFFAOYSA-N	VODBJYZANRQKAT	Cn1nnc(CN2CCC(c3c[nH]c4c3cc(C(=O)O)cc4)CC2)n1	Cn1nnc(CN2CCC(c3c[nH]c4c3cc(C(=O)O)cc4)CC2)n1	Z2898261629	['Z2898261629', '3-{1-[(2-methyl-2H-1,2,3,4-tetrazol-5-yl)methyl]piperidin-4-yl}-1H-indole-5-carboxylic acid', 'Z2898261629', '3-{1-[(2-methyl-2H-1,2,3,4-tetrazol-5-yl)methyl]piperidin-4-yl}-1H-indole-5-carboxylic acid', None]	340.164774	1.1766499999999995	both	enamdisc	pluskal_enamine_5009_L13_id
VGQGMFDBYPFJIV-UHFFFAOYSA-N	VGQGMFDBYPFJIV	Cc1nccc(NC(=O)N2CCC(Cc3cn(C)nc3)C2)c1	Cc1nccc(NC(=O)N2CCC(Cc3cn(C)nc3)C2)c1	AKOS033428304	['AKOS033428304', 'Z1560506577', '3-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpyridin-4-yl)pyrrolidine-1-carboxamide', 'AKOS033428304', '3-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpyridin-4-yl)pyrrolidine-1-carboxamide', None]	299.17461	1.72999	both	enamdisc	pluskal_enamine_5009_L13_id
JQMGHHZLISIANG-UHFFFAOYSA-N	JQMGHHZLISIANG	Cc1c2cc(-c3nc(C4CCCO4)no3)ccc2ncc1	Cc1c2cc(-c3nc(C4CCCO4)no3)ccc2ncc1	4-methyl-6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]quinoline	['4-methyl-6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]quinoline']	281.116427	2.526860000000001	positive	enamdisc	pluskal_enamine_5009_L13_id
MMERCZZOUIFJBF-UHFFFAOYSA-N	MMERCZZOUIFJBF	CCOC(=O)N1CCC(NC(=O)c2c(OC)cnc3ccccc23)CC1	CCOC(=O)N1CCC(NC(=O)c2c(OC)cnc3ccccc23)CC1	Z2017027737	['Z2017027737', 'ethyl 4-(3-methoxyquinoline-4-amido)piperidine-1-carboxylate', 'Z2017027737', 'ethyl 4-(3-methoxyquinoline-4-amido)piperidine-1-carboxylate', None]	357.168856	1.6485599999999998	positive	enamdisc	pluskal_enamine_5009_L13_id
TZJOZZDHDACPFK-UHFFFAOYSA-N	TZJOZZDHDACPFK	Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1	Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1	Z730772010	['Z730772010', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(trifluoromethoxy)benzenesulfonyl]piperidine', 'Z730772010', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(trifluoromethoxy)benzenesulfonyl]piperidine', None]	391.081362	2.165080000000001	positive	enamdisc	pluskal_enamine_5009_L13_id
PHJXPQIKDNMFAZ-UHFFFAOYSA-N	PHJXPQIKDNMFAZ	CNC(C)CNC(=O)c1cc(-c2ccccn2)no1	CNC(C)CNC(=O)c1cc(-c2ccccn2)no1	Z2441194812	['Z2441194812', 'N-[2-(methylamino)propyl]-3-(pyridin-2-yl)-1,2-oxazole-5-carboxamide', 'Z2441194812', 'N-[2-(methylamino)propyl]-3-(pyridin-2-yl)-1,2-oxazole-5-carboxamide', None]	260.127326	0.6395699999999995	positive	enamdisc	pluskal_enamine_5009_L14_id
PKMISTQVGJWQEN-UHFFFAOYSA-N	PKMISTQVGJWQEN	CCn1c(C)cc2c(c(NC(=O)c3ccnn3C3CCC3)n[nH]2)c1=O	CCn1c(C)cc2c(c(NC(=O)c3ccnn3C3CCC3)n[nH]2)c1=O	Z2981450898	['Z2981450898', '2-cyclobutyl-N-(5-ethyl-6-methyl-4-oxo-1H-pyrazolo[4,3-c]pyridin-3-yl)pyrazole-3-carboxamide', '1-cyclobutyl-N-{5-ethyl-6-methyl-4-oxo-1H,4H,5H-pyrazolo[4,3-c]pyridin-3-yl}-1H-pyrazole-5-carboxamide', 'Z2981450898', '1-cyclobutyl-N-{5-ethyl-6-methyl-4-oxo-1H,4H,5H-pyrazolo[4,3-c]pyridin-3-yl}-1H-pyrazole-5-carboxamide', None]	340.164774	2.2081599999999995	positive	enamdisc	pluskal_enamine_5009_L14_id
PRAHPDQAXGDKAQ-UHFFFAOYSA-N	PRAHPDQAXGDKAQ	Cc1cc(C)cc(OCc2nc(-c3cnccc3)no2)c1	Cc1cc(C)cc(OCc2nc(-c3cnccc3)no2)c1	5690-53-9	"['5690-53-9' 'ST061946'
 '5-[(3,5-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole'
 'Oprea1_474276' 'MLS000706740' 'CHEMBL1448921' 'DTXSID70357790'
 'HMS2735H06' 'AKOS000645760' 'CCG-276301' 'SMR000288192' 'Z57515062'
 '3-{5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine']"	281.116427	2.32088	positive	enamdisc	pluskal_enamine_5009_L14_id
VPDBLBGFERTELJ-UHFFFAOYSA-N	VPDBLBGFERTELJ	O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1	O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1	2-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-5-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one	['2-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-5-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one']	391.16444	1.63495	both	enamdisc	pluskal_enamine_5009_L14_id
SFNSKRHUMMXPQB-UHFFFAOYSA-N	SFNSKRHUMMXPQB	O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1	O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1	AKOS033893586	['AKOS033893586', 'Z2396011025', '1-[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', 'AKOS033893586', '1-[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', None]	315.078996	1.17366	both	enamdisc	pluskal_enamine_5009_L14_id
XVUFWBUDTAIIIM-UHFFFAOYSA-N	XVUFWBUDTAIIIM	Cc1cc(C)c(CNc2ncnc3c2CN(C)CC3)c(=O)[nH]1	Cc1cc(C)c(CNc2ncnc3c2CN(C)CC3)c(=O)[nH]1	4,6-dimethyl-3-[({6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl}amino)methyl]-1,2-dihydropyridin-2-one	['4,6-dimethyl-3-[({6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl}amino)methyl]-1,2-dihydropyridin-2-one']	299.17461	1.6274699999999995	positive	enamdisc	pluskal_enamine_5009_L14_id
YCNKTBDPUGKNIR-UHFFFAOYSA-N	YCNKTBDPUGKNIR	Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1	Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1	Z1617180658	['Z1617180658', '5-[4-(4-fluorophenyl)azepane-1-carbonyl]-4-methyl-1,2-dihydropyridin-2-one', 'Z1617180658', '5-[4-(4-fluorophenyl)azepane-1-carbonyl]-4-methyl-1,2-dihydropyridin-2-one', None]	328.158706	3.968080000000003	both	enamdisc	pluskal_enamine_5009_L14_id
LXOULWCEIHBGRM-UHFFFAOYSA-N	LXOULWCEIHBGRM	Cc1nn(-c2ccccn2)c(NC(=O)N2CCOC3(CCCOC3)C2)c1	Cc1nn(-c2ccccn2)c(NC(=O)N2CCOC3(CCCOC3)C2)c1	Z2071381324	['Z2071381324', 'N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', 'Z2071381324', 'N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', None]	357.18009	1.3636899999999994	positive	enamdisc	pluskal_enamine_5009_L14_id
QNCYLFHOMPSDNK-UHFFFAOYSA-N	QNCYLFHOMPSDNK	CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1	CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1	Z1824041301	['Z1824041301', '1-acetyl-N-[3-(propan-2-yl)-1-(pyrimidin-2-yl)-1H-pyrazol-5-yl]azetidine-3-carboxamide', 'Z1824041301', '1-acetyl-N-[3-(propan-2-yl)-1-(pyrimidin-2-yl)-1H-pyrazol-5-yl]azetidine-3-carboxamide', None]	328.164774	0.5771699999999993	both	enamdisc	pluskal_enamine_5009_L15_id
UFEGILCILDTJAF-UHFFFAOYSA-N	UFEGILCILDTJAF	CCC(CO)NC(=O)c1cc2c(cc1)c(N)ncn2	CCC(CO)NC(=O)c1cc2c(cc1)c(N)ncn2	Z2621374559	['Z2621374559', '4-amino-N-(1-hydroxybutan-2-yl)quinazoline-7-carboxamide', 'Z2621374559', '4-amino-N-(1-hydroxybutan-2-yl)quinazoline-7-carboxamide', None]	260.127326	-0.1510399999999999	both	enamdisc	pluskal_enamine_5009_L15_id
PXXGQHCDYNGBSV-UHFFFAOYSA-N	PXXGQHCDYNGBSV	Cc1c(S(=O)(=O)N2CCC(C)CC2C(=O)O)ccc(F)c1	Cc1c(S(=O)(=O)N2CCC(C)CC2C(=O)O)ccc(F)c1	AKOS033574717	['AKOS033574717', 'Z1728785888', '1-(4-fluoro-2-methylbenzenesulfonyl)-4-methylpiperidine-2-carboxylic acid', 'AKOS033574717', '1-(4-fluoro-2-methylbenzenesulfonyl)-4-methylpiperidine-2-carboxylic acid', None]	315.094057	1.8452	negative	enamdisc	pluskal_enamine_5009_L15_id
UKOUKNWXOWLBEY-UHFFFAOYSA-N	UKOUKNWXOWLBEY	O=C(NCC1(c2ccccc2)CCCC1)C(=O)Nc1cnc2c(F)cccc2c1	O=C(NCC1(c2ccccc2)CCCC1)C(=O)Nc1cnc2c(F)cccc2c1	Z2590383473	"['Z2590383473', ""N'-(8-fluoroquinolin-3-yl)-N-[(1-phenylcyclopentyl)methyl]ethanediamide"", 'Z2590383473', ""N'-(8-fluoroquinolin-3-yl)-N-[(1-phenylcyclopentyl)methyl]ethanediamide"", None]"	391.169605	3.076860000000001	positive	enamdisc	pluskal_enamine_5009_L15_id
LHQIWFYRQOZIMG-UHFFFAOYSA-N	LHQIWFYRQOZIMG	Cn1cnn(CCC(=O)N2CCCCC2C(N)=O)c1=O	Cn1cnn(CCC(=O)N2CCCCC2C(N)=O)c1=O	AKOS033806318	['AKOS033806318', 'Z2218254238', '1-[3-(4-Methyl-5-oxo-1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide', '1-[3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide', 'AKOS033806318', '1-[3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide', None]	281.148789	-0.2618099999999993	positive	enamdisc	pluskal_enamine_5009_L15_id
UAUNPASKHQDHOG-UHFFFAOYSA-N	UAUNPASKHQDHOG	Nc1nn(CC(=O)NC2CCCCC2)cc1Br	Nc1nn(CC(=O)NC2CCCCC2)cc1Br	AKOS010424381	['AKOS010424381', 'Z763570112', '2-(3-amino-4-bromo-1H-pyrazol-1-yl)-N-cyclohexylacetamide', 'AKOS010424381', '2-(3-amino-4-bromo-1H-pyrazol-1-yl)-N-cyclohexylacetamide', None]	300.058573	1.2960899999999995	positive	enamdisc	pluskal_enamine_5009_L15_id
ZBKAHLPLLLUGDS-UHFFFAOYSA-N	ZBKAHLPLLLUGDS	COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1	COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1	AKOS033132252	['AKOS033132252', 'Z1171714936', '2-hydroxy-1-{4-[(4-methoxyphenyl)methyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one', 'AKOS033132252', '2-hydroxy-1-{4-[(4-methoxyphenyl)methyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one', None]	340.178693	2.03307	positive	enamdisc	pluskal_enamine_5009_L15_id
BMBOMVAWVLNEHN-UHFFFAOYSA-N	BMBOMVAWVLNEHN	O=C(c1c[nH]c(=O)cc1)N1CCN(C(=O)C2CC2C2CCCCC2)CC1	O=C(c1c[nH]c(=O)cc1)N1CCN(C(=O)C2CC2C2CCCCC2)CC1	AKOS033201827	['AKOS033201827', 'Z1261104947', '5-[4-(2-cyclohexylcyclopropanecarbonyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one', 'AKOS033201827', '5-[4-(2-cyclohexylcyclopropanecarbonyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one', None]	357.205242	2.720880000000001	both	enamdisc	pluskal_enamine_5009_L15_id
YLCAIRXOHCPEEX-UHFFFAOYSA-N	YLCAIRXOHCPEEX	O=C(NC(c1ccccc1)C1CC1)c1n[nH]c(C2CC2)c1	O=C(NC(c1ccccc1)C1CC1)c1n[nH]c(C2CC2)c1	AKOS034180852	['AKOS034180852', 'Z321263808', '5-cyclopropyl-N-[cyclopropyl(phenyl)methyl]-1H-pyrazole-3-carboxamide', 'AKOS034180852', '5-cyclopropyl-N-[cyclopropyl(phenyl)methyl]-1H-pyrazole-3-carboxamide', None]	281.152812	3.0040700000000014	both	enamdisc	pluskal_enamine_5009_L16_id
MWRBERZNVIGXDB-UHFFFAOYSA-N	MWRBERZNVIGXDB	NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1	NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1	Z1410688716	['Z1410688716', 'N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-4-(sulfamoylmethyl)benzamide', 'Z1410688716', 'N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-4-(sulfamoylmethyl)benzamide', None]	392.075468	1.5256500000000002	both	enamdisc	pluskal_enamine_5009_L16_id
QZCJUOFMSGBBPP-UHFFFAOYSA-N	QZCJUOFMSGBBPP	Cc1ccc(CC(=O)NC2CCCN(c3nc(C)cc(=O)[nH]3)C2)cc1	Cc1ccc(CC(=O)NC2CCCN(c3nc(C)cc(=O)[nH]3)C2)cc1	AKOS034061239	['AKOS034061239', 'Z2863938044', 'N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]-2-(4-methylphenyl)acetamide', 'N-[1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidin-3-yl]-2-(4-methylphenyl)acetamide', 'AKOS034061239', 'N-[1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)piperidin-3-yl]-2-(4-methylphenyl)acetamide', None]	340.189926	2.06959	both	enamdisc	pluskal_enamine_5009_L16_id
JTJYICWNHAMDCY-UHFFFAOYSA-N	JTJYICWNHAMDCY	O=C(Nc1nc(-c2ccccc2)co1)c1c(F)cc(F)cc1	O=C(Nc1nc(-c2ccccc2)co1)c1c(F)cc(F)cc1	Z2026749451	['Z2026749451' '2,4-difluoro-N-(4-phenyl-1,3-oxazol-2-yl)benzamide']	300.071034	3.056760000000001	both	enamdisc	pluskal_enamine_5009_L16_id
AGANFXLJSIUCPL-UHFFFAOYSA-N	AGANFXLJSIUCPL	O=C(NCCc1cc(Cl)ccc1)C1COc2ccccc2C1	O=C(NCCc1cc(Cl)ccc1)C1COc2ccccc2C1	Z119313558	['Z119313558', 'N-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide', 'N-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide', 'Z119313558', 'N-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide', None]	315.102606	2.6781700000000006	both	enamdisc	pluskal_enamine_5009_L16_id
RVTHDVYIEYZREQ-UHFFFAOYSA-N	RVTHDVYIEYZREQ	Cc1cc(F)cc(C)c1S(=O)(=O)NCC(=O)O	Cc1cc(F)cc(C)c1S(=O)(=O)NCC(=O)O	AKOS026467939	['AKOS026467939', 'Z1932028137', '2-(4-fluoro-2,6-dimethylbenzenesulfonamido)acetic acid', 'AKOS026467939', '2-(4-fluoro-2,6-dimethylbenzenesulfonamido)acetic acid', None]	261.047107	0.5880100000000001	negative	enamdisc	pluskal_enamine_5009_L16_id
KMXDEPGCZYPNKQ-UHFFFAOYSA-N	KMXDEPGCZYPNKQ	Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1	Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1	Z1552979971	['Z1552979971', '3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2-fluoro-3-methylbenzoyl)piperidine', 'Z1552979971', '3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2-fluoro-3-methylbenzoyl)piperidine', None]	328.16994	2.9305800000000017	both	enamdisc	pluskal_enamine_5009_L16_id
JENHSKKHZQVPMS-UHFFFAOYSA-N	JENHSKKHZQVPMS	COC1(C)CC(N(C)C(=O)NCc2ncnn2-c2ccccc2)C1(C)C	COC1(C)CC(N(C)C(=O)NCc2ncnn2-c2ccccc2)C1(C)C	AKOS031541200	['AKOS031541200', 'Z1906070452', '3-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-methyl-1-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]urea', 'AKOS031541200', '3-(3-methoxy-2,2,3-trimethylcyclobutyl)-3-methyl-1-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]urea', None]	357.216475	2.36758	positive	enamdisc	pluskal_enamine_5009_L16_id
KPHXAUFUUORVDA-UHFFFAOYSA-N	KPHXAUFUUORVDA	O=C(Nc1c(C2CCCN(C3CCOC3)C2)[nH]nc1)c1ccccc1	O=C(Nc1c(C2CCCN(C3CCOC3)C2)[nH]nc1)c1ccccc1	N-{3-[1-(oxolan-3-yl)piperidin-3-yl]-1H-pyrazol-4-yl}benzamide	['N-{3-[1-(oxolan-3-yl)piperidin-3-yl]-1H-pyrazol-4-yl}benzamide']	340.189926	2.1402699999999992	positive	enamdisc	pluskal_enamine_5009_L17_id
OLKGVNKOQQJGOY-UHFFFAOYSA-N	OLKGVNKOQQJGOY	O=C1CCC(Nc2nc3ccccc3s2)C(=O)N1	O=C1CCC(Nc2nc3ccccc3s2)C(=O)N1	AKOS015310682	['AKOS015310682', '3-(1,3-benzothiazol-2-ylamino)piperidine-2,6-dione', 'Z1269642859', '3-[(1,3-benzothiazol-2-yl)amino]piperidine-2,6-dione', 'AKOS015310682', '3-[(1,3-benzothiazol-2-yl)amino]piperidine-2,6-dione', None]	261.057198	0.70437	positive	enamdisc	pluskal_enamine_5009_L17_id
SCBWUIKJIMJEAQ-ZDUSSCGKSA-N	SCBWUIKJIMJEAQ	COc1cc2c(cc1)OCCC2NC(=O)c1cnc(OC)nc1	COc1cc2c(cc1)OCC[C@@H]2NC(=O)c1cnc(OC)nc1	Z1699070078	['Z1699070078', '2-methoxy-N-[(4S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl]pyrimidine-5-carboxamide', 'Z1699070078', '2-methoxy-N-[(4S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl]pyrimidine-5-carboxamide', None]	315.121906	0.2507500000000003	both	enamdisc	pluskal_enamine_5009_L17_id
FBRRGKORHYXDQB-UHFFFAOYSA-N	FBRRGKORHYXDQB	O=S(=O)(c1cccs1)N1CCCNCC1	O=S(=O)(c1cccs1)N1CCCNCC1	1-(THIOPHENE-2-SULFONYL)-1,4-DIAZEPANE	"['1-(THIOPHENE-2-SULFONYL)-1,4-DIAZEPANE' '926235-22-5' 'AKOS000132722'
 'G50491' 'EN300-7547567'
 '1-(thiophen-2-ylsulfonyl)-1,4-diazepane hydrochloride' '1420995-70-5'
 '1-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride' 'AKOS025981570'
 'G27846' 'EN300-7547566' 'Z1491228050'
 '1-(THIOPHENE-2-SULFONYL)-1,4-DIAZEPANE HYDROCHLORIDE']"	246.04967	0.62409	positive	enamdisc	pluskal_enamine_5009_L17_id
VMDNLEYAKPIECG-UHFFFAOYSA-N	VMDNLEYAKPIECG	NC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1cc(O)c(Cl)cc1)C2	NC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1cc(O)c(Cl)cc1)C2	Z3416536433	['Z3416536433', '2-(4-chloro-3-hydroxybenzoyl)-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxamide', 'Z3416536433', '2-(4-chloro-3-hydroxybenzoyl)-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxamide', None]	358.03902	-0.3569199999999997	both	enamdisc	pluskal_enamine_5009_L17_id
ZJUDIYVGXSULDW-UHFFFAOYSA-N	ZJUDIYVGXSULDW	CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12	CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12	Z131516266	['Z131516266', '4-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide', '4-chloro-N-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)benzamide', 'Z131516266', '4-chloro-N-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)benzamide', None]	300.077789	2.5500700000000007	both	enamdisc	pluskal_enamine_5009_L17_id
FDPYFEIDYAADOZ-UHFFFAOYSA-N	FDPYFEIDYAADOZ	CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1	CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1	AKOS033806591	['AKOS033806591', 'Z2219321111', '3-Benzyl-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-2-one', '3-benzyl-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-2-one', 'AKOS033806591', '3-benzyl-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-2-one', None]	328.189926	1.9620699999999995	positive	enamdisc	pluskal_enamine_5009_L17_id
ZFSSSFIGYGDURT-UHFFFAOYSA-N	ZFSSSFIGYGDURT	CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC(=O)NC1CC1	CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC(=O)NC1CC1	Z243357844	['Z243357844', '3-[3-({1-[(cyclopropylcarbamoyl)amino]-1-oxopropan-2-yl}sulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazol-4-yl]propanamide', 'Z243357844', '3-[3-({1-[(cyclopropylcarbamoyl)amino]-1-oxopropan-2-yl}sulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazol-4-yl]propanamide', None]	392.126674	0.3942700000000004	both	enamdisc	pluskal_enamine_5009_L17_id
ZZYCAKBQUFRCPL-UHFFFAOYSA-N	ZZYCAKBQUFRCPL	O=C(NCc1noc(-c2ccc(F)cc2)n1)C1CC1	O=C(NCc1noc(-c2ccc(F)cc2)n1)C1CC1	N-{[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}cyclopropanecarboxamide	"['N-{[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}cyclopropanecarboxamide'
 'AKOS021716328']"	261.091355	1.46717	positive	enamdisc	pluskal_enamine_5009_L18_id
HIYBTSGUSAYQDH-UHFFFAOYSA-N	HIYBTSGUSAYQDH	COc1ccc(S(=O)(=O)NCc2c(C)nco2)cc1	COc1ccc(S(=O)(=O)NCc2c(C)nco2)cc1	AKOS027573712	['AKOS027573712', 'Z2933130929', '4-methoxy-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzene-1-sulfonamide', 'AKOS027573712', '4-methoxy-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzene-1-sulfonamide', None]	282.067428	0.7902799999999996	positive	enamdisc	pluskal_enamine_5009_L18_id
UHRWAEZHJQMYFF-UHFFFAOYSA-N	UHRWAEZHJQMYFF	Cc1c(C2(c3noc(CNC(=O)C4CC4)n3)CC2)cc(F)cc1	Cc1c(C2(c3noc(CNC(=O)C4CC4)n3)CC2)cc(F)cc1	Z2160590198	['Z2160590198', 'N-({3-[1-(5-fluoro-2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl}methyl)cyclopropanecarboxamide', 'Z2160590198', 'N-({3-[1-(5-fluoro-2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl}methyl)cyclopropanecarboxamide', None]	315.138305	2.4043800000000006	positive	enamdisc	pluskal_enamine_5009_L18_id
BCWYEVJZYHAQLS-UHFFFAOYSA-N	BCWYEVJZYHAQLS	COc1cccc(C(=O)NCC(=O)N2CCC(c3c[nH]c4c3cccn4)CC2)c1	COc1cccc(C(=O)NCC(=O)N2CCC(c3c[nH]c4c3cccn4)CC2)c1	AKOS033496073	['AKOS033496073', 'Z1643938811', '3-methoxy-N-[2-oxo-2-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidin-1-yl)ethyl]benzamide', 'AKOS033496073', '3-methoxy-N-[2-oxo-2-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidin-1-yl)ethyl]benzamide', None]	392.184841	1.7072499999999995	both	enamdisc	pluskal_enamine_5009_L18_id
NOQWZBZHOKNOSI-QMMMGPOBSA-N	NOQWZBZHOKNOSI	CC1COc2c3c(cc(F)c2F)c(=O)c(C(=O)Nc2ncccn2)cn31	C[C@H]1COc2c3c(cc(F)c2F)c(=O)c(C(=O)Nc2ncccn2)cn31	(2S)-6,7-difluoro-2-methyl-10-oxo-N-(pyrimidin-2-yl)-4-oxa-1-azatricyclo[7.3.1.0,5,13]trideca-5(13),6,8,11-tetraene-11-carboxamide	['(2S)-6,7-difluoro-2-methyl-10-oxo-N-(pyrimidin-2-yl)-4-oxa-1-azatricyclo[7.3.1.0,5,13]trideca-5(13),6,8,11-tetraene-11-carboxamide']	358.087747	1.84914	both	enamdisc	pluskal_enamine_5009_L18_id
IAJDOHBXANLRLE-UHFFFAOYSA-N	IAJDOHBXANLRLE	CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1	CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1	Z1651288836	['Z1651288836', '4-(2-methylpropoxy)-1-[2-(1H-1,2,3-triazol-1-yl)benzoyl]piperidine', 'Z1651288836', '4-(2-methylpropoxy)-1-[2-(1H-1,2,3-triazol-1-yl)benzoyl]piperidine', None]	328.189926	2.29978	positive	enamdisc	pluskal_enamine_5009_L18_id
KHWKWVSPMDRVLA-UHFFFAOYSA-N	KHWKWVSPMDRVLA	NC(=O)C(F)(F)C1(O)CN(C(=O)OCc2ccccc2)C1	NC(=O)C(F)(F)C1(O)CN(C(=O)OCc2ccccc2)C1	Z3409579728	['Z3409579728', 'benzyl 3-(carbamoyldifluoromethyl)-3-hydroxyazetidine-1-carboxylate', 'Z3409579728', 'benzyl 3-(carbamoyldifluoromethyl)-3-hydroxyazetidine-1-carboxylate', None]	300.092163	0.4357899999999999	negative	enamdisc	pluskal_enamine_5009_L18_id
ZAUIWKMMTLGMNY-UHFFFAOYSA-N	ZAUIWKMMTLGMNY	CC(=O)NC1(C(=O)Nc2nn(-c3ccccc3)c(C)c2)CCCCC1	CC(=O)NC1(C(=O)Nc2nn(-c3ccccc3)c(C)c2)CCCCC1	Z1580572844	['Z1580572844', '1-acetamido-N-(5-methyl-1-phenyl-1H-pyrazol-3-yl)cyclohexane-1-carboxamide', 'Z1580572844', '1-acetamido-N-(5-methyl-1-phenyl-1H-pyrazol-3-yl)cyclohexane-1-carboxamide', None]	340.189926	2.33289	both	enamdisc	pluskal_enamine_5009_L18_id
GPUSKMQRSLQCFX-UHFFFAOYSA-N	GPUSKMQRSLQCFX	CCCCC(C(=O)O)N1C(=O)c2ccccc2C1=O	CCCCC(C(=O)O)N1C(=O)c2ccccc2C1=O	2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid	"['2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid' '4702-12-9'
 '2-(1,3-dioxoisoindol-2-yl)hexanoic acid'
 '2-(1,3-Dioxo-2,3-dihydro-1h-isoindol-2-yl)hexanoic acid'
 'ChemDiv3_000240' 'Oprea1_362991' 'Oprea1_794633' 'SCHEMBL133528'
 'HMS1473K20' 'AKOS000519995' 'AKOS016051437' 'IDI1_019558'
 '2-(1,3-Dioxoisoindolin-2-yl)hexanoic acid' 'CS-0258663' 'EN300-7078099'
 'AH-034/32838041' 'SR-01000390312' 'SR-01000390312-1'
 'BRD-A49281497-001-01-4' 'Z57120376']"	261.100108	1.81658	negative	enamdisc	pluskal_enamine_5009_L19_id
ZXRBJMUUUNKBKW-UHFFFAOYSA-N	ZXRBJMUUUNKBKW	CCN1CCN(C(=O)c2ccc(NC(=O)c3c4cc[nH]c4nc(C)n3)cc2)CC1	CCN1CCN(C(=O)c2ccc(NC(=O)c3c4cc[nH]c4nc(C)n3)cc2)CC1	Z3667030329	['Z3667030329', 'N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide', 'Z3667030329', 'N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide', None]	392.196074	1.3231599999999997	both	enamdisc	pluskal_enamine_5009_L19_id
WPCVTMLILSCELL-UHFFFAOYSA-N	WPCVTMLILSCELL	CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1	CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1	N-ethyl-1-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)azetidine-3-carboxamide	['N-ethyl-1-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)azetidine-3-carboxamide']	300.12224	0.50997	both	enamdisc	pluskal_enamine_5009_L19_id
OTXNHLLQNUWXGO-UHFFFAOYSA-N	OTXNHLLQNUWXGO	O=C(CCC1CCNC1)Nc1cc2c(cc1)nc(C1CC1)s2	O=C(CCC1CCNC1)Nc1cc2c(cc1)nc(C1CC1)s2	Z2436143608	['Z2436143608', 'N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-3-(pyrrolidin-3-yl)propanamide', 'Z2436143608', 'N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-3-(pyrrolidin-3-yl)propanamide', None]	315.140533	2.638160000000001	both	enamdisc	pluskal_enamine_5009_L19_id
FGGPDDLELJXWOI-UHFFFAOYSA-N	FGGPDDLELJXWOI	CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2	CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2	AKOS034094300	['AKOS034094300', 'Z2957861934', '2-(1-ethyltriazol-4-yl)-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone', '2-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-(6-propoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one', 'AKOS034094300', '2-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-(6-propoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one', None]	328.189926	1.5876599999999998	positive	enamdisc	pluskal_enamine_5009_L19_id
JJHPLYGNPBYYJU-UHFFFAOYSA-N	JJHPLYGNPBYYJU	CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1	CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1	Z1751992021	['Z1751992021', 'N-[(3-chlorophenyl)methyl]-3-ethyl-3-hydroxypyrrolidine-1-carboxamide', 'Z1751992021', 'N-[(3-chlorophenyl)methyl]-3-ethyl-3-hydroxypyrrolidine-1-carboxamide', None]	282.113506	2.34169	both	enamdisc	pluskal_enamine_5009_L19_id
LYFIZUJVPBZYIF-UHFFFAOYSA-N	LYFIZUJVPBZYIF	N#CC1(C(=O)NC2CCC(c3ccc(F)cc3)CC2)CC12CCCC2	N#CC1(C(=O)NC2CCC(c3ccc(F)cc3)CC2)CC12CCCC2	Z2272760571	['Z2272760571', '1-cyano-N-[4-(4-fluorophenyl)cyclohexyl]spiro[2.4]heptane-1-carboxamide', 'Z2272760571', '1-cyano-N-[4-(4-fluorophenyl)cyclohexyl]spiro[2.4]heptane-1-carboxamide', None]	340.195092	4.387470000000004	missing	enamdisc	pluskal_enamine_5009_L19_id
YFSDPTWSLUERKD-UHFFFAOYSA-N	YFSDPTWSLUERKD	Cc1c(C)n(-c2ccc(NC(=O)c3cc(-c4ccccn4)n[nH]3)cc2)cn1	Cc1c(C)n(-c2ccc(NC(=O)c3cc(-c4ccccn4)n[nH]3)cc2)cn1	Z4335748167	['Z4335748167', 'N-[4-(4,5-dimethyl-1H-imidazol-1-yl)phenyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide', 'Z4335748167', 'N-[4-(4,5-dimethyl-1H-imidazol-1-yl)phenyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide', None]	358.154209	2.4117700000000006	both	enamdisc	pluskal_enamine_5009_L19_id
GWCJTPRZVMRFMS-UHFFFAOYSA-N	GWCJTPRZVMRFMS	CC(C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1	CC(C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1	Z754338762	['Z754338762', '1-(4-methanesulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrazol-1-yl)propan-1-one', 'Z754338762', '1-(4-methanesulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrazol-1-yl)propan-1-one', None]	300.125612	-0.0619999999999993	positive	enamdisc	pluskal_enamine_5009_L20_id
OLPTXLIQSHHJPM-UHFFFAOYSA-N	OLPTXLIQSHHJPM	O=C(Nc1c(-c2nccs2)[nH]nc1)C1CCN(CC(F)F)CC1	O=C(Nc1c(-c2nccs2)[nH]nc1)C1CCN(CC(F)F)CC1	Z2126133682	['Z2126133682', '1-(2,2-difluoroethyl)-N-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]piperidine-4-carboxamide', 'Z2126133682', '1-(2,2-difluoroethyl)-N-[3-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]piperidine-4-carboxamide', None]	341.112188	1.68817	positive	enamdisc	pluskal_enamine_5009_L20_id
XWEVSELENOOAOY-UHFFFAOYSA-N	XWEVSELENOOAOY	O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1	O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1	3-(4-Chlorophenyl)-1-[2-(piperazin-1-yl)ethyl]urea	"['3-(4-Chlorophenyl)-1-[2-(piperazin-1-yl)ethyl]urea' 'AKOS009617486'
 'CS-0260518' 'EN300-7537267'
 '1-(4-Chlorophenyl)-3-(2-(piperazin-1-yl)ethyl)urea' 'Z439545090'
 '1-(4-CHLORO-PHENYL)-3-(2-PIPERAZIN-1-YL-ETHYL)-UREA' '883808-65-9']"	282.124739	0.9860900000000002	both	enamdisc	pluskal_enamine_5009_L20_id
ZHEMGKXAGGNSBI-UHFFFAOYSA-N	ZHEMGKXAGGNSBI	CC(CCNC(=O)N1CC(C(C)(C)O)C1)c1cc(C(F)(F)F)ccc1	CC(CCNC(=O)N1CC(C(C)(C)O)C1)c1cc(C(F)(F)F)ccc1	AKOS033582808	['AKOS033582808', 'Z1764865366', '3-(2-hydroxypropan-2-yl)-N-{3-[3-(trifluoromethyl)phenyl]butyl}azetidine-1-carboxamide', 'AKOS033582808', '3-(2-hydroxypropan-2-yl)-N-{3-[3-(trifluoromethyl)phenyl]butyl}azetidine-1-carboxamide', None]	358.186813	3.5018800000000025	both	enamdisc	pluskal_enamine_5009_L20_id
SGLHBJLEZPEAFI-UHFFFAOYSA-N	SGLHBJLEZPEAFI	Cc1ccc(CN(C)C(=O)c2n[nH]c(C(C)C)c2)o1	Cc1ccc(CN(C)C(=O)c2n[nH]c(C(C)C)c2)o1	Z454305708	['Z454305708', '3-isopropyl-N-methyl-N-[(5-methyl-2-furyl)methyl]-1H-pyrazole-5-carboxamide', 'N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', 'Z454305708', 'N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', None]	261.147727	2.4878800000000005	positive	enamdisc	pluskal_enamine_5009_L20_id
VPHHKUJKVNRAAM-UHFFFAOYSA-N	VPHHKUJKVNRAAM	CN(Cc1nc(C(=O)O)co1)C1CCCN(c2ccccc2)C1	CN(Cc1nc(C(=O)O)co1)C1CCCN(c2ccccc2)C1	AKOS033925909	['AKOS033925909', '2-{[methyl(1-phenylpiperidin-3-yl)amino]methyl}-1,3-oxazole-4-carboxylic acid', 'AKOS033925909', '2-{[methyl(1-phenylpiperidin-3-yl)amino]methyl}-1,3-oxazole-4-carboxylic acid', None]	315.158292	1.98357	both	enamdisc	pluskal_enamine_5009_L20_id
LRUOGXKXANYGGD-UHFFFAOYSA-N	LRUOGXKXANYGGD	CN(c1cccc(CCC(=O)O)c1)S(=O)(=O)c1cn(C2CCOCC2)nc1	CN(c1cccc(CCC(=O)O)c1)S(=O)(=O)c1cn(C2CCOCC2)nc1	AKOS033503997	['AKOS033503997', 'Z1651009136', '3-{3-[N-methyl-1-(oxan-4-yl)-1H-pyrazole-4-sulfonamido]phenyl}propanoic acid', 'AKOS033503997', '3-{3-[N-methyl-1-(oxan-4-yl)-1H-pyrazole-4-sulfonamido]phenyl}propanoic acid', None]	393.135842	1.5335700000000003	both	enamdisc	pluskal_enamine_5009_L20_id
QZJUSHQCEZUMIZ-UHFFFAOYSA-N	QZJUSHQCEZUMIZ	Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1	Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1	Z1334990772	['Z1334990772', 'N-[2-(3-methylphenyl)-2-(morpholin-4-yl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide', 'Z1334990772', 'N-[2-(3-methylphenyl)-2-(morpholin-4-yl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide', None]	328.215078	2.4212	positive	enamdisc	pluskal_enamine_5009_L20_id
OIHPDIRRDOOLLF-UHFFFAOYSA-N	OIHPDIRRDOOLLF	O=C(NCc1cc(N2CCOCC2)ncc1)C1CC1	O=C(NCc1cc(N2CCOCC2)ncc1)C1CC1	Z343401536	['Z343401536', 'N-{[2-(morpholin-4-yl)pyridin-4-yl]methyl}cyclopropanecarboxamide', 'Z343401536', 'N-{[2-(morpholin-4-yl)pyridin-4-yl]methyl}cyclopropanecarboxamide', None]	261.147727	0.50908	positive	enamdisc	pluskal_enamine_5009_L21_id
DOIAYRQNAACZTI-UHFFFAOYSA-N	DOIAYRQNAACZTI	CC(C)(C)n1cc(NC(=O)N2CCS(=O)(=O)CC2)cn1	CC(C)(C)n1cc(NC(=O)N2CCS(=O)(=O)CC2)cn1	Z1539618429	['Z1539618429', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', 'Z1539618429', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-1,1-dioxo-1lambda6-thiomorpholine-4-carboxamide', None]	300.125612	0.5197900000000002	both	enamdisc	pluskal_enamine_5009_L21_id
KDGKEVJWDSAVGM-UHFFFAOYSA-N	KDGKEVJWDSAVGM	CCn1c(Cc2ccccc2C)nnc1N1CCCC(C)(OC)C1	CCn1c(Cc2ccccc2C)nnc1N1CCCC(C)(OC)C1	AKOS033735223	['AKOS033735223', 'Z2018289388', '1-[4-Ethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxy-3-methylpiperidine', '1-{4-ethyl-5-[(2-methylphenyl)methyl]-4H-1,2,4-triazol-3-yl}-3-methoxy-3-methylpiperidine', 'AKOS033735223', '1-{4-ethyl-5-[(2-methylphenyl)methyl]-4H-1,2,4-triazol-3-yl}-3-methoxy-3-methylpiperidine', None]	328.226312	2.6577800000000007	positive	enamdisc	pluskal_enamine_5009_L21_id
FBGMAQUSHLJSSD-UHFFFAOYSA-N	FBGMAQUSHLJSSD	Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1	Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1	Z2953593233	['Z2953593233', '3-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1-({4-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)urea', 'Z2953593233', '3-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1-({4-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)urea', None]	393.141259	2.6793700000000005	both	enamdisc	pluskal_enamine_5009_L21_id
JYCVAGSJXHQTRI-UHFFFAOYSA-N	JYCVAGSJXHQTRI	COc1c(C(=O)NCC2CN(C)CCO2)cc(F)cc1	COc1c(C(=O)NCC2CN(C)CCO2)cc(F)cc1	AKOS034725494	"['AKOS034725494' 'Z953543506'
 '5-fluoro-2-methoxy-N-[(4-methylmorpholin-2-yl)methyl]benzamide']"	282.137971	0.37758	positive	enamdisc	pluskal_enamine_5009_L21_id
PKHRXDDRUZJGBR-UHFFFAOYSA-N	PKHRXDDRUZJGBR	O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1	O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1	Z763461292	['Z763461292', '1-[1-(2-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]piperazine', 'Z763461292', '1-[1-(2-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]piperazine', None]	341.120941	0.3025900000000002	positive	enamdisc	pluskal_enamine_5009_L21_id
OCFDNQIBWPUJPR-UHFFFAOYSA-N	OCFDNQIBWPUJPR	Cc1cc(C(=O)N2CC(=O)NCC2(C)C)c2c(C)nn(C)c2n1	Cc1cc(C(=O)N2CC(=O)NCC2(C)C)c2c(C)nn(C)c2n1	Z2001743034	['Z2001743034', '5,5-dimethyl-4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperazin-2-one', 'Z2001743034', '5,5-dimethyl-4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperazin-2-one', None]	315.169525	0.3431899999999994	positive	enamdisc	pluskal_enamine_5009_L21_id
OXKNFNCSPQACHN-AFBRZQFHSA-N	OXKNFNCSPQACHN	COC(=O)c1cc(C(=O)N2CC(C)(C)OC3(CC4CCC3C4)C2)ncc1	COC(=O)c1cc(C(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)ncc1	Z2355894769	"['Z2355894769', ""methyl 2-{[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholin]-4'-yl]carbonyl}pyridine-4-carboxylate"", 'Z2355894769', ""methyl 2-{[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholin]-4'-yl]carbonyl}pyridine-4-carboxylate"", None]"	358.189257	2.5685800000000008	positive	enamdisc	pluskal_enamine_5009_L21_id
DXXRFFVIYTZMEF-UHFFFAOYSA-N	DXXRFFVIYTZMEF	Cn1cc(-c2nc(C3CCCCCN3C(=O)C3CC3)no2)cn1	Cn1cc(-c2nc(C3CCCCCN3C(=O)C3CC3)no2)cn1	Z1627342392	['Z1627342392', '1-cyclopropanecarbonyl-2-[5-(1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane', 'Z1627342392', '1-cyclopropanecarbonyl-2-[5-(1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane', None]	315.169525	1.88907	positive	enamdisc	pluskal_enamine_5009_L22_id
RVIWDDYEHWBBRP-UHFFFAOYSA-N	RVIWDDYEHWBBRP	O=C1CC2(CCN(C(=O)c3cc4c(cc3)COC4)CC2)CN1	O=C1CC2(CCN(C(=O)c3cc4c(cc3)COC4)CC2)CN1	Z1366338119	['Z1366338119', '8-(1,3-dihydro-2-benzofuran-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one', 'Z1366338119', '8-(1,3-dihydro-2-benzofuran-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one', None]	300.147393	1.29497	positive	enamdisc	pluskal_enamine_5009_L22_id
NRRLNCOYGJHRCE-UHFFFAOYSA-N	NRRLNCOYGJHRCE	O=C(NCc1nncn1-c1ccccc1)C1CC12CCC2	O=C(NCc1nncn1-c1ccccc1)C1CC12CCC2	Z1416560114	['Z1416560114', 'N-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]spiro[2.3]hexane-1-carboxamide', 'Z1416560114', 'N-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]spiro[2.3]hexane-1-carboxamide', None]	282.148061	1.8289799999999992	positive	enamdisc	pluskal_enamine_5009_L22_id
XELSZXUVGAKAIR-UHFFFAOYSA-N	XELSZXUVGAKAIR	NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12	NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12	Z53114866	['Z53114866', '3-{[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino}propanamide', 'Z53114866', '3-{[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino}propanamide', None]	341.12949	2.8803600000000005	both	enamdisc	pluskal_enamine_5009_L22_id
FNRCIXNFFJIVTC-UHFFFAOYSA-N	FNRCIXNFFJIVTC	CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2	CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2	Z3416543194	['Z3416543194', 'N-methyl-2-[4-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxamide', 'Z3416543194', 'N-methyl-2-[4-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxamide', None]	394.092261	-0.0519099999999996	both	enamdisc	pluskal_enamine_5009_L22_id
ODSVMXOORVTOHS-UHFFFAOYSA-N	ODSVMXOORVTOHS	CC(CN1CCN(C)CC1)NC(=O)NCc1cc(C(F)(F)F)ccc1	CC(CN1CCN(C)CC1)NC(=O)NCc1cc(C(F)(F)F)ccc1	3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}urea	['3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}urea']	358.198046	2.03108	both	enamdisc	pluskal_enamine_5009_L22_id
MKMPHJZMHRIDNF-UHFFFAOYSA-N	MKMPHJZMHRIDNF	Cn1ccc(NS(=O)(=O)c2cc(F)c(OCC(=O)O)cc2)n1	Cn1ccc(NS(=O)(=O)c2cc(F)c(OCC(=O)O)cc2)n1	Z997764618	['Z997764618', '2-[2-Fluoro-4-[(1-methylpyrazol-3-yl)sulfamoyl]phenoxy]acetic acid', '2-{2-fluoro-4-[(1-methyl-1H-pyrazol-3-yl)sulfamoyl]phenoxy}acetic acid', 'Z997764618', '2-{2-fluoro-4-[(1-methyl-1H-pyrazol-3-yl)sulfamoyl]phenoxy}acetic acid', None]	329.04817	-0.1276300000000004	both	enamdisc	pluskal_enamine_5009_L22_id
OADYQHYDWBOJMK-UHFFFAOYSA-N	OADYQHYDWBOJMK	Cn1ncc2c1ncn(CC(O)C(F)(F)F)c2=O	Cn1ncc2c1ncn(CC(O)C(F)(F)F)c2=O	1-methyl-5-(3,3,3-trifluoro-2-hydroxypropyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one	['1-methyl-5-(3,3,3-trifluoro-2-hydroxypropyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one']	262.06776	0.5246699999999997	negative	enamdisc	pluskal_enamine_5009_L22_id
RTLLVBYCIPIRMW-UHFFFAOYSA-N	RTLLVBYCIPIRMW	O=S(=O)(NCC1CC1)c1cc2c(cc1)nccc2	O=S(=O)(NCC1CC1)c1cc2c(cc1)nccc2	Z1255634190	['Z1255634190' 'N-(cyclopropylmethyl)quinoline-6-sulfonamide']	262.077599	1.3866699999999998	positive	enamdisc	pluskal_enamine_5009_M3_id
OHBGZDJQWATQHY-UHFFFAOYSA-N	OHBGZDJQWATQHY	COc1ccccc1S(=O)(=O)NCC1(C(=O)O)CCOCC1	COc1ccccc1S(=O)(=O)NCC1(C(=O)O)CCOCC1	Z1496002516	['Z1496002516', '4-[(2-methoxybenzenesulfonamido)methyl]oxane-4-carboxylic acid', 'Z1496002516', '4-[(2-methoxybenzenesulfonamido)methyl]oxane-4-carboxylic acid', None]	329.093308	0.2844799999999996	both	enamdisc	pluskal_enamine_5009_M3_id
QZXVIZNDMMHLQA-UHFFFAOYSA-N	QZXVIZNDMMHLQA	CN1CCN(C(=O)C2c3c(CCN2S(C)(=O)=O)n(C)nc3)CC1	CN1CCN(C(=O)C2c3c(CCN2S(C)(=O)=O)n(C)nc3)CC1	Z3414204959	['Z3414204959', '1-{5-methanesulfonyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-4-carbonyl}-4-methylpiperazine', 'Z3414204959', '1-{5-methanesulfonyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-4-carbonyl}-4-methylpiperazine', None]	341.152161	-1.0565199999999964	positive	enamdisc	pluskal_enamine_5009_M3_id
AWGDZVVJVAMYOT-UHFFFAOYSA-N	AWGDZVVJVAMYOT	CC(C)n1cnnc1C1CCN(C(=O)c2cc(O)cnc2)CC1	CC(C)n1cnnc1C1CCN(C(=O)c2cc(O)cnc2)CC1	Z1234787995	['Z1234787995', '5-{4-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-3-ol', 'Z1234787995', '5-{4-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-3-ol', None]	315.169525	1.40757	both	enamdisc	pluskal_enamine_5009_M3_id
YXCCVSHDKMYHEI-UHFFFAOYSA-N	YXCCVSHDKMYHEI	CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O	CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O	Z741614098	['Z741614098', 'N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', 'Z741614098', 'N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide', None]	395.075133	3.0849400000000005	negative	enamdisc	pluskal_enamine_5009_M3_id
AGFBWUSDNWIEAD-UHFFFAOYSA-N	AGFBWUSDNWIEAD	CCC1(C)COCCN1C(=O)c1ccc(-c2cnco2)cc1	CCC1(C)COCCN1C(=O)c1ccc(-c2cnco2)cc1	Z1576330495	['Z1576330495', '3-ethyl-3-methyl-4-[4-(1,3-oxazol-5-yl)benzoyl]morpholine', 'Z1576330495', '3-ethyl-3-methyl-4-[4-(1,3-oxazol-5-yl)benzoyl]morpholine', None]	300.147393	2.5479700000000003	positive	enamdisc	pluskal_enamine_5009_M3_id
QSIYXYOLMONRSR-UHFFFAOYSA-N	QSIYXYOLMONRSR	Cc1c(C)nc2c(=O)[nH]c(SCC(=O)Nc3ccc(F)cc3)nc2n1	Cc1c(C)nc2c(=O)[nH]c(SCC(=O)Nc3ccc(F)cc3)nc2n1	Z3712780017	['Z3712780017', '2-[(6,7-dimethyl-4-oxo-3,4-dihydropteridin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide', 'Z3712780017', '2-[(6,7-dimethyl-4-oxo-3,4-dihydropteridin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide', None]	359.085224	2.07327	both	enamdisc	pluskal_enamine_5009_M3_id
PEPJLQFQYSLNAW-XIVSLSHWSA-N	PEPJLQFQYSLNAW	CCC1CCC(N(C(=O)CC(N)C(=O)O)C2CC2)CC1	CCC1CCC(N(C(=O)C[C@H](N)C(=O)O)C2CC2)CC1	Z3380889775	['Z3380889775', '(2S)-2-amino-3-[cyclopropyl(4-ethylcyclohexyl)carbamoyl]propanoic acid', 'Z3380889775', '(2S)-2-amino-3-[cyclopropyl(4-ethylcyclohexyl)carbamoyl]propanoic acid', None]	282.194343	1.7481999999999995	positive	enamdisc	pluskal_enamine_5009_M3_id
OBQTUEGXCSAFFI-UHFFFAOYSA-N	OBQTUEGXCSAFFI	Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1	Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1	Z2948599111	['Z2948599111', '7-[[[2-Hydroxy-1-(2-methylphenyl)ethyl]amino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one', '7-({[2-hydroxy-1-(2-methylphenyl)ethyl]amino}methyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one', 'Z2948599111', '7-({[2-hydroxy-1-(2-methylphenyl)ethyl]amino}methyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one', None]	329.119798	2.662880000000001	positive	enamdisc	pluskal_enamine_5009_M4_id
YQOPHTJUTRUEHJ-UHFFFAOYSA-N	YQOPHTJUTRUEHJ	COCC(=O)N1CCN(C(=O)c2c[nH]cc2Cc2ccccc2)CC1	COCC(=O)N1CCN(C(=O)c2c[nH]cc2Cc2ccccc2)CC1	Z2948873681	['Z2948873681', '1-[4-(4-benzyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-methoxyethan-1-one', 'Z2948873681', '1-[4-(4-benzyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-methoxyethan-1-one', None]	341.173942	1.3721699999999994	both	enamdisc	pluskal_enamine_5009_M4_id
USNGARLVEQKSKF-UHFFFAOYSA-N	USNGARLVEQKSKF	CN(C(=O)N1CCCC1)c1ncc(Br)cc1	CN(C(=O)N1CCCC1)c1ncc(Br)cc1	N-(5-bromopyridin-2-yl)-N-methylpyrrolidine-1-carboxamide	['N-(5-bromopyridin-2-yl)-N-methylpyrrolidine-1-carboxamide']	283.032024	2.1154900000000003	positive	enamdisc	pluskal_enamine_5009_M4_id
BLFGXVKWYPSPJN-UHFFFAOYSA-N	BLFGXVKWYPSPJN	Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccccc2F)CC1	Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccccc2F)CC1	Z1235503412	['Z1235503412', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-fluorophenyl)piperidin-1-yl]ethan-1-one', 'Z1235503412', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-fluorophenyl)piperidin-1-yl]ethan-1-one', None]	315.174691	2.895500000000001	positive	enamdisc	pluskal_enamine_5009_M4_id
ODWURAQCWXARGX-UHFFFAOYSA-N	ODWURAQCWXARGX	CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21	CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21	Z1185510380	['Z1185510380', 'N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide', 'Z1185510380', 'N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide', None]	300.158626	1.4696699999999998	both	enamdisc	pluskal_enamine_5009_M4_id
LJRGSMKCSDQDRW-UHFFFAOYSA-N	LJRGSMKCSDQDRW	CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1	CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1	AKOS034596973	['AKOS034596973', 'Z807335224', 'N-[2-(4-chlorophenyl)sulfonylethyl]-4-ethylpiperazine-1-carboxamide', 'N-[2-(4-chlorobenzenesulfonyl)ethyl]-4-ethylpiperazine-1-carboxamide', 'AKOS034596973', 'N-[2-(4-chlorobenzenesulfonyl)ethyl]-4-ethylpiperazine-1-carboxamide', None]	359.10704	1.3527900000000002	both	enamdisc	pluskal_enamine_5009_M4_id
ASXBWRVADYLNGP-RDJZCZTQSA-N	ASXBWRVADYLNGP	COC1CC(C(=O)N2CCCC2)N(S(=O)(=O)Cc2c(F)ccc(C#N)c2)C1	CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(S(=O)(=O)Cc2c(F)ccc(C#N)c2)C1	Z2051084080	['Z2051084080', '4-fluoro-3-({[(2S,4S)-4-methoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl}methyl)benzonitrile', 'Z2051084080', '4-fluoro-3-({[(2S,4S)-4-methoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl}methyl)benzonitrile', None]	395.131505	1.12946	positive	enamdisc	pluskal_enamine_5009_M4_id
SYJWMSHQULKGRM-UHFFFAOYSA-N	SYJWMSHQULKGRM	O=S(=O)(c1nc2ccccc2cc1)N1CCCC1	O=S(=O)(c1nc2ccccc2cc1)N1CCCC1	Z2772249457	['Z2772249457', '2-(pyrrolidine-1-sulfonyl)quinoline', 'Z2772249457', '2-(pyrrolidine-1-sulfonyl)quinoline', None]	262.077599	1.48287	positive	enamdisc	pluskal_enamine_5009_M4_id
GQLHEJAJHAWFGU-UHFFFAOYSA-N	GQLHEJAJHAWFGU	Cc1cc(NC(=O)N2CCCC(c3nc(N)ncc3)C2)nn1-c1cc(F)ccc1	Cc1cc(NC(=O)N2CCCC(c3nc(N)ncc3)C2)nn1-c1cc(F)ccc1	Z2057040016	['Z2057040016', '3-(2-aminopyrimidin-4-yl)-N-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]piperidine-1-carboxamide', 'Z2057040016', '3-(2-aminopyrimidin-4-yl)-N-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]piperidine-1-carboxamide', None]	395.186987	2.04287	positive	enamdisc	pluskal_enamine_5009_M5_id
CHGQWMMSKGYTMT-UHFFFAOYSA-N	CHGQWMMSKGYTMT	O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1	O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1	Z2772982035	['Z2772982035', 'Z2772985560', 'Z2774416599', '5-(1H-pyrazol-4-yl)-N-[(1s,4s)-4-(hydroxymethyl)cyclohexyl]pyridine-2-carboxamide', 'Z2772982035', '5-(1H-pyrazol-4-yl)-N-[(1s,4s)-4-(hydroxymethyl)cyclohexyl]pyridine-2-carboxamide', None]	300.158626	1.3178699999999994	both	enamdisc	pluskal_enamine_5009_M5_id
HBCJYKPDXOUTNM-UHFFFAOYSA-N	HBCJYKPDXOUTNM	CCN1CCN(C(=O)Cc2cc(N3CCCC3=O)ccc2)CC1	CCN1CCN(C(=O)Cc2cc(N3CCCC3=O)ccc2)CC1	Z1904228117	['Z1904228117', '1-{3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl}pyrrolidin-2-one', 'Z1904228117', '1-{3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl}pyrrolidin-2-one', None]	315.194677	1.0846799999999996	positive	enamdisc	pluskal_enamine_5009_M5_id
HURRHVDVVAQPGR-UHFFFAOYSA-N	HURRHVDVVAQPGR	CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cn(C)nc1	CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cn(C)nc1	AKOS033212258	['AKOS033212258', 'Z1268191002', 'N3-methyl-N3-(1-methyl-1H-pyrazol-4-yl)-N1-phenylpiperidine-1,3-dicarboxamide', 'AKOS033212258', 'N3-methyl-N3-(1-methyl-1H-pyrazol-4-yl)-N1-phenylpiperidine-1,3-dicarboxamide', None]	341.185175	1.5657799999999993	both	enamdisc	pluskal_enamine_5009_M5_id
MSWAJJTWUIOFPJ-UHFFFAOYSA-N	MSWAJJTWUIOFPJ	O=C(NC1CC1)C(=O)N1CCN(S(=O)(=O)CC2CCCCO2)CC1	O=C(NC1CC1)C(=O)N1CCN(S(=O)(=O)CC2CCCCO2)CC1	AKOS032973974	['AKOS032973974', 'N-cyclopropyl-2-{4-[(oxan-2-yl)methanesulfonyl]piperazin-1-yl}-2-oxoacetamide', 'AKOS032973974', 'N-cyclopropyl-2-{4-[(oxan-2-yl)methanesulfonyl]piperazin-1-yl}-2-oxoacetamide', None]	359.151492	-0.6918999999999975	both	enamdisc	pluskal_enamine_5009_M5_id
HONBVIRZSPTWLI-UHFFFAOYSA-N	HONBVIRZSPTWLI	CC1(C)CN(C(=O)C(C)(C)S(C)(=O)=O)CCC1C(F)(F)F	CC1(C)CN(C(=O)C(C)(C)S(C)(=O)=O)CCC1C(F)(F)F	Z1842176634	['Z1842176634', '1-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-2-methanesulfonyl-2-methylpropan-1-one', 'Z1842176634', '1-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-2-methanesulfonyl-2-methylpropan-1-one', None]	329.127249	2.246600000000001	missing	enamdisc	pluskal_enamine_5009_M5_id
OALCTDQNIMCMKI-UHFFFAOYSA-N	OALCTDQNIMCMKI	COCc1csc(C(=O)N2CCC(C(=O)O)CC2)c1	COCc1csc(C(=O)N2CCC(C(=O)O)CC2)c1	AKOS033938190	['AKOS033938190', '1-[4-(methoxymethyl)thiophene-2-carbonyl]piperidine-4-carboxylic acid', 'AKOS033938190', '1-[4-(methoxymethyl)thiophene-2-carbonyl]piperidine-4-carboxylic acid', None]	283.087829	1.72188	both	enamdisc	pluskal_enamine_5009_M5_id
LEKMKDGQMQYONU-UHFFFAOYSA-N	LEKMKDGQMQYONU	CN(CCCC(=O)O)C(=O)c1c2cc[nH]c2ncn1	CN(CCCC(=O)O)C(=O)c1c2cc[nH]c2ncn1	4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid	['4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid', 'S5U', '4-(N-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}formamido)butanoic acid', '4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid', '4-(N-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}formamido)butanoic acid', None]	262.10659	0.4115699999999997	both	enamdisc	pluskal_enamine_5009_M5_id
HNGMQKKYVOAGGY-UHFFFAOYSA-N	HNGMQKKYVOAGGY	Cc1c(C(=O)NCC2CCCN(C(C)C)C2)sc(-c2ncccn2)n1	Cc1c(C(=O)NCC2CCCN(C(C)C)C2)sc(-c2ncccn2)n1	Z920798220	['Z920798220', '4-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxamide', 'Z920798220', '4-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxamide', None]	359.177981	2.26928	positive	enamdisc	pluskal_enamine_5009_M6_id
BIXXDMTXKSEWSI-UHFFFAOYSA-N	BIXXDMTXKSEWSI	CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1	CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1	Z1576337993	['Z1576337993', '3-ethyl-3-methyl-4-[4-(1H-pyrazol-1-yl)pyridine-2-carbonyl]morpholine', 'Z1576337993', '3-ethyl-3-methyl-4-[4-(1H-pyrazol-1-yl)pyridine-2-carbonyl]morpholine', None]	300.158626	1.66368	positive	enamdisc	pluskal_enamine_5009_M6_id
UTYSGPXFJZACFN-UHFFFAOYSA-N	UTYSGPXFJZACFN	CC(C)C1CCCN(C(=O)NCc2cc3ccccc3n(C)c2=O)C1	CC(C)C1CCCN(C(=O)NCc2cc3ccccc3n(C)c2=O)C1	Z2202195851	['Z2202195851', 'N-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(propan-2-yl)piperidine-1-carboxamide', 'Z2202195851', 'N-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(propan-2-yl)piperidine-1-carboxamide', None]	341.210327	3.532860000000002	positive	enamdisc	pluskal_enamine_5009_M6_id
QRDUCGXSLCYBNQ-UHFFFAOYSA-N	QRDUCGXSLCYBNQ	CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1	CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1	AKOS033028163	['AKOS033028163', 'Z1083116090', 'N-benzyl-2-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetamido]propanamide', 'AKOS033028163', 'N-benzyl-2-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetamido]propanamide', None]	395.220892	1.8960799999999995	both	enamdisc	pluskal_enamine_5009_M6_id
HHGGUKBCOCEAIC-ILMHWDKJSA-N	HHGGUKBCOCEAIC	CCC(F)(F)C(C)(C)CNC1CC(Cn2ccnc2)CC1O	CCC(F)(F)C(C)(C)CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O	Z3686122807	['Z3686122807', 'rac-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-[(1H-imidazol-1-yl)methyl]cyclopentan-1-ol', 'Z3686122807', 'rac-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-[(1H-imidazol-1-yl)methyl]cyclopentan-1-ol', None]	315.212219	2.6837000000000013	positive	enamdisc	pluskal_enamine_5009_M6_id
LHTXHEIOJYBJKK-UHFFFAOYSA-N	LHTXHEIOJYBJKK	COc1c(-n2cnc(C(=O)N3CCCC3(C)CO)c2)cc(C)cc1	COc1c(-n2cnc(C(=O)N3CCCC3(C)CO)c2)cc(C)cc1	Z1678175944	['Z1678175944', '{1-[1-(2-methoxy-5-methylphenyl)-1H-imidazole-4-carbonyl]-2-methylpyrrolidin-2-yl}methanol', 'Z1678175944', '{1-[1-(2-methoxy-5-methylphenyl)-1H-imidazole-4-carbonyl]-2-methylpyrrolidin-2-yl}methanol', None]	329.173942	1.4144799999999993	positive	enamdisc	pluskal_enamine_5009_M6_id
LCOOQJQXOXGWDI-VIFPVBQESA-N	LCOOQJQXOXGWDI	CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)CCC2	C[C@@H](C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)CCC2	AKOS034808165	['AKOS034808165', 'Z2112533667', '(2S)-2-(N-methyl-2,3-dihydro-1H-indene-5-sulfonamido)propanoic acid', 'AKOS034808165', '(2S)-2-(N-methyl-2,3-dihydro-1H-indene-5-sulfonamido)propanoic acid', None]	283.087829	1.05147	both	enamdisc	pluskal_enamine_5009_M6_id
GNAZEMPMMUSKCK-UHFFFAOYSA-N	GNAZEMPMMUSKCK	O=C(NC1COCc2ccccc21)N1CCOCC1	O=C(NC1COCc2ccccc21)N1CCOCC1	Z2359193013	['Z2359193013', 'N-(3,4-dihydro-1H-2-benzopyran-4-yl)morpholine-4-carboxamide', 'Z2359193013', 'N-(3,4-dihydro-1H-2-benzopyran-4-yl)morpholine-4-carboxamide', None]	262.131742	1.19028	positive	enamdisc	pluskal_enamine_5009_M6_id
STBKBEVCEQEGDH-UHFFFAOYSA-N	STBKBEVCEQEGDH	Cc1c(C(=O)O)sc(CCNS(=O)(=O)c2cocc2)n1	Cc1c(C(=O)O)sc(CCNS(=O)(=O)c2cocc2)n1	2-[2-(furan-3-sulfonamido)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid	['2-[2-(furan-3-sulfonamido)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid']	316.018763	0.9915800000000004	positive	enamdisc	pluskal_enamine_5009_M7_id
WVTPGFLBVQZKFL-UHFFFAOYSA-N	WVTPGFLBVQZKFL	CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O	CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O	AKOS008625676	['AKOS008625676', 'Z363439906', '1-ethyl-N-[(1-methylbenzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide', '1-ethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide', 'AKOS008625676', '1-ethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide', None]	300.158626	0.5747699999999996	both	enamdisc	pluskal_enamine_5009_M7_id
AINAKPSWFUWZNT-UHFFFAOYSA-N	AINAKPSWFUWZNT	O=C(O)CC1CCCN(S(=O)(=O)c2ccccc2)C1	O=C(O)CC1CCCN(S(=O)(=O)c2ccccc2)C1	[1-(Phenylsulfonyl)piperidin-3-yl]acetic acid	"['[1-(Phenylsulfonyl)piperidin-3-yl]acetic acid' '1040878-00-9'
 '2-[1-(benzenesulfonyl)piperidin-3-yl]acetic acid'
 '2-(1-(PHENYLSULFONYL)PIPERIDIN-3-YL)ACETIC ACID' 'SCHEMBL4740625'
 'AKOS000264764' 'CS-0270211' 'Z994978796']"	283.087829	1.45399	both	enamdisc	pluskal_enamine_5009_M7_id
BWOXJVSLRAWTEA-YSGDOOFJSA-N	BWOXJVSLRAWTEA	CC(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1	CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1	AKOS034801616	['AKOS034801616', 'Z1835999188', '(2R,4R)-1-acetyl-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide', '(2R,4R)-1-acetyl-N-[1-(4-cyclopropaneamidophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide', 'AKOS034801616', '(2R,4R)-1-acetyl-N-[1-(4-cyclopropaneamidophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide', None]	359.184506	0.7586799999999996	both	enamdisc	pluskal_enamine_5009_M7_id
UDZYSLOQAUDOCD-UHFFFAOYSA-N	UDZYSLOQAUDOCD	CCN(C(C)=O)c1ncc(NC(=O)NC2CC2)cc1	CCN(C(C)=O)c1ncc(NC(=O)NC2CC2)cc1	Z2614860749	['Z2614860749', 'N-{5-[(cyclopropylcarbamoyl)amino]pyridin-2-yl}-N-ethylacetamide', 'Z2614860749', 'N-{5-[(cyclopropylcarbamoyl)amino]pyridin-2-yl}-N-ethylacetamide', None]	262.142976	0.9770799999999996	both	enamdisc	pluskal_enamine_5009_M7_id
CULFWBZXFOIYBQ-UHFFFAOYSA-N	CULFWBZXFOIYBQ	CC(C)n1ccc(CC(=O)N2CCc3nc(C(C)(C)C)ncc3C2)n1	CC(C)n1ccc(CC(=O)N2CCc3nc(C(C)(C)C)ncc3C2)n1	Z2717734021	['Z2717734021', '1-{2-tert-butyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl}-2-[1-(propan-2-yl)-1H-pyrazol-3-yl]ethan-1-one', 'Z2717734021', '1-{2-tert-butyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl}-2-[1-(propan-2-yl)-1H-pyrazol-3-yl]ethan-1-one', None]	341.22156	2.4600600000000004	positive	enamdisc	pluskal_enamine_5009_M7_id
LJPJVFMIOKWTFS-UHFFFAOYSA-N	LJPJVFMIOKWTFS	Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C	Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C	Z2208891886	['Z2208891886', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide', 'Z2208891886', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide', None]	395.989173	1.13816	both	enamdisc	pluskal_enamine_5009_M7_id
QZSWWHBNFJPQSK-NWDGAFQWSA-N	QZSWWHBNFJPQSK	COc1ccccc1CCNC(=O)c1n[nH]c2c1CC(C)OC2C	COc1ccccc1CCNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C	Z3402468776	['Z3402468776', 'rac-(5R,7S)-N-[2-(2-methoxyphenyl)ethyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', 'Z3402468776', 'rac-(5R,7S)-N-[2-(2-methoxyphenyl)ethyl]-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide', None]	329.173942	1.7317499999999997	both	enamdisc	pluskal_enamine_5009_M7_id
MBFPKNZBDGSZHI-UHFFFAOYSA-N	MBFPKNZBDGSZHI	Cc1c(C(=O)N(C)Cc2ncn[nH]2)cnn1C(C)C	Cc1c(C(=O)N(C)Cc2ncn[nH]2)cnn1C(C)C	Z1575913012	['Z1575913012', 'N,5-dimethyl-1-(propan-2-yl)-N-[(4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-4-carboxamide', 'Z1575913012', 'N,5-dimethyl-1-(propan-2-yl)-N-[(4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-4-carboxamide', None]	262.154209	0.9985899999999994	both	enamdisc	pluskal_enamine_5009_M8_id
VYWGOYMTAUWTDO-UHFFFAOYSA-N	VYWGOYMTAUWTDO	CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1	CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1	Z1554314130	['Z1554314130', '5-methanesulfonyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]thiophene-3-carboxamide', 'Z1554314130', '5-methanesulfonyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]thiophene-3-carboxamide', None]	316.055149	0.3410799999999996	both	enamdisc	pluskal_enamine_5009_M8_id
GQNAJRWBYRRCAH-UHFFFAOYSA-N	GQNAJRWBYRRCAH	O=C(CCCn1cncn1)N1CCn2nc(C3CC3)cc2C1	O=C(CCCn1cncn1)N1CCn2nc(C3CC3)cc2C1	AKOS034098938	['AKOS034098938', 'Z2962268751', '1-(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-(1,2,4-triazol-1-yl)butan-1-one', '1-{2-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one', 'AKOS034098938', '1-{2-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one', None]	300.169859	1.0651799999999996	positive	enamdisc	pluskal_enamine_5009_M8_id
YYPLRABRSXYLEY-UHFFFAOYSA-N	YYPLRABRSXYLEY	Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C	Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C	AKOS026134997	['AKOS026134997', 'Z1603557528', '3-[(1-tert-butyl-5-methyl-1H-pyrazol-4-yl)formamido]-2-phenylpropanoic acid', 'AKOS026134997', '3-[(1-tert-butyl-5-methyl-1H-pyrazol-4-yl)formamido]-2-phenylpropanoic acid', None]	329.173942	2.3805900000000007	both	enamdisc	pluskal_enamine_5009_M8_id
CRKNXRNJZRPSCU-UHFFFAOYSA-N	CRKNXRNJZRPSCU	CC1(C)CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1	CC1(C)CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1	Z1306922678	['Z1306922678', '4,4-dimethyl-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)azepane-1-carboxamide', 'Z1306922678', '4,4-dimethyl-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)azepane-1-carboxamide', None]	359.193295	2.6936800000000014	both	enamdisc	pluskal_enamine_5009_M8_id
GHRHPMZXDRQSFG-UHFFFAOYSA-N	GHRHPMZXDRQSFG	COCC(=O)N1CCC(Oc2ccccc2Cl)CC1	COCC(=O)N1CCC(Oc2ccccc2Cl)CC1	AKOS033386552	['AKOS033386552', '1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-methoxyethan-1-one', 'AKOS033386552', '1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-methoxyethan-1-one', None]	283.097521	1.89379	positive	enamdisc	pluskal_enamine_5009_M8_id
MFDNIQMSSNKRDU-UHFFFAOYSA-N	MFDNIQMSSNKRDU	CCOC(=O)C1CSCCN1C(=O)c1csc(-c2ccccc2Cl)n1	CCOC(=O)C1CSCCN1C(=O)c1csc(-c2ccccc2Cl)n1	Z1066629318	['Z1066629318', 'ethyl 4-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]thiomorpholine-3-carboxylate', 'Z1066629318', 'ethyl 4-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]thiomorpholine-3-carboxylate', None]	396.036912	3.1494700000000018	positive	enamdisc	pluskal_enamine_5009_M8_id
HOHJZGOWOPGREZ-UHFFFAOYSA-N	HOHJZGOWOPGREZ	Cn1cc(-c2noc(C3(Cc4ccc(F)cc4)CC3)n2)c(=O)[nH]c1=O	Cn1cc(-c2noc(C3(Cc4ccc(F)cc4)CC3)n2)c(=O)[nH]c1=O	Z2159547090	['Z2159547090', '5-(5-{1-[(4-fluorophenyl)methyl]cyclopropyl}-1,2,4-oxadiazol-3-yl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z2159547090', '5-(5-{1-[(4-fluorophenyl)methyl]cyclopropyl}-1,2,4-oxadiazol-3-yl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	342.112819	2.847340000000001	positive	enamdisc	pluskal_enamine_5009_M8_id
KKTHXUDAXDTMIZ-UHFFFAOYSA-N	KKTHXUDAXDTMIZ	CNC(=O)C1(c2nc(-c3ncc(NC(C)(C)C)cc3)no2)CCC1	CNC(=O)C1(c2nc(-c3ncc(NC(C)(C)C)cc3)no2)CCC1	Z1686396654	['Z1686396654', '1-{3-[5-(tert-butylamino)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}-N-methylcyclobutane-1-carboxamide', 'Z1686396654', '1-{3-[5-(tert-butylamino)pyridin-2-yl]-1,2,4-oxadiazol-5-yl}-N-methylcyclobutane-1-carboxamide', None]	329.185175	1.6943599999999994	positive	enamdisc	pluskal_enamine_5009_M9_id
ZWKRIVFFIDYKTP-UHFFFAOYSA-N	ZWKRIVFFIDYKTP	CC1CCN(C(=O)COc2cccc(CN)c2)CC1	CC1CCN(C(=O)COc2cccc(CN)c2)CC1	{3-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}amine	['{3-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}amine', 'AKOS002392280', 'Z1860985176', '2-[3-(aminomethyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethanone', '2-[3-(aminomethyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one', '{3-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}amine', '2-[3-(aminomethyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one', None]	262.168128	1.2654799999999995	positive	enamdisc	pluskal_enamine_5009_M9_id
FMZCWBDMFVZGGG-UHFFFAOYSA-N	FMZCWBDMFVZGGG	Cc1n[nH]c(C)c1CCC(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1	Cc1n[nH]c(C)c1CCC(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1	Z2177835147	['Z2177835147', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl}propan-1-one', 'Z2177835147', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl}propan-1-one', None]	359.200905	2.3331	both	enamdisc	pluskal_enamine_5009_M9_id
MOEOFHPSACPRJC-UHFFFAOYSA-N	MOEOFHPSACPRJC	OC(C1CCN(c2nc3ccccc3s2)CC1)C(F)(F)F	OC(C1CCN(c2nc3ccccc3s2)CC1)C(F)(F)F	Z1439475681	['Z1439475681', '1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-2,2,2-trifluoroethan-1-ol', 'Z1439475681', '1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-2,2,2-trifluoroethan-1-ol', None]	316.085719	2.626870000000001	positive	enamdisc	pluskal_enamine_5009_M9_id
RCHMRLSSJJRJIO-UHFFFAOYSA-N	RCHMRLSSJJRJIO	Cn1nnnc1-c1cc(NC(=O)CCC(=O)N2CCc3c(ccs3)C2)ccc1	Cn1nnnc1-c1cc(NC(=O)CCC(=O)N2CCc3c(ccs3)C2)ccc1	AKOS007178615	['AKOS007178615', 'Z735703162', '4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-4-oxobutanamide', 'N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanamide', 'AKOS007178615', 'N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanamide', None]	396.136845	1.3721499999999995	both	enamdisc	pluskal_enamine_5009_M9_id
DOMWCCLFQFVPEO-UHFFFAOYSA-N	DOMWCCLFQFVPEO	O=C(NCCc1c[nH]c2c1cc(Cl)cc2)C1CCc2c(cn[nH]2)C1	O=C(NCCc1c[nH]c2c1cc(Cl)cc2)C1CCc2c(cn[nH]2)C1	Z1522107535	['Z1522107535', 'N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide', 'Z1522107535', 'N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide', None]	342.124739	2.4156500000000003	both	enamdisc	pluskal_enamine_5009_M9_id
CUXJVBMCRULEIJ-UHFFFAOYSA-N	CUXJVBMCRULEIJ	Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1	Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1	AKOS033224360	['AKOS033224360', 'Z1272348876', '2-methyl-4-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine', 'AKOS033224360', '2-methyl-4-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine', None]	300.206245	0.8581099999999999	positive	enamdisc	pluskal_enamine_5009_M9_id
IKNDJOQUUNLQNC-UHFFFAOYSA-N	IKNDJOQUUNLQNC	CC(F)(F)C1(C(=O)Nc2cccc(CC(=O)O)c2)CC1	CC(F)(F)C1(C(=O)Nc2cccc(CC(=O)O)c2)CC1	AKOS033951187	['AKOS033951187', 'Z2492796533', '2-[3-[[1-(1,1-Difluoroethyl)cyclopropanecarbonyl]amino]phenyl]acetic acid', '2-{3-[1-(1,1-difluoroethyl)cyclopropaneamido]phenyl}acetic acid', 'AKOS033951187', '2-{3-[1-(1,1-difluoroethyl)cyclopropaneamido]phenyl}acetic acid', None]	283.102	2.2522800000000007	both	enamdisc	pluskal_enamine_5009_M9_id
KKVFBWSDNPAEHZ-UHFFFAOYSA-N	KKVFBWSDNPAEHZ	Cc1c(CCC(=O)NCC(C)N2CCN(C)CC2)c(C)c(C#N)c(=O)[nH]1	Cc1c(CCC(=O)NCC(C)N2CCN(C)CC2)c(C)c(C#N)c(=O)[nH]1	Z1039967682	['Z1039967682', '3-(5-cyano-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-N-[2-(4-methylpiperazin-1-yl)propyl]propanamide', 'Z1039967682', '3-(5-cyano-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-N-[2-(4-methylpiperazin-1-yl)propyl]propanamide', None]	359.232125	1.229170000000001	both	enamdisc	pluskal_enamine_5009_M10_id
HBMPUFWCWBVAOH-UHFFFAOYSA-N	HBMPUFWCWBVAOH	O=C(NC1CCN(C(=O)C2CC2)CC1)NC1CCC(F)(F)CC1	O=C(NC1CCN(C(=O)C2CC2)CC1)NC1CCC(F)(F)CC1	Z1537884253	['Z1537884253', '1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(4,4-difluorocyclohexyl)urea', 'Z1537884253', '1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(4,4-difluorocyclohexyl)urea', None]	329.191483	2.2645	both	enamdisc	pluskal_enamine_5009_M10_id
AFOBLZPZBPMVGH-UHFFFAOYSA-N	AFOBLZPZBPMVGH	CS(=O)(=O)Nc1c(C(=O)NC2CCOCC2)cc(F)cc1	CS(=O)(=O)Nc1c(C(=O)NC2CCOCC2)cc(F)cc1	Z849267470	['Z849267470', '5-fluoro-2-methanesulfonamido-N-(oxan-4-yl)benzamide', 'Z849267470', '5-fluoro-2-methanesulfonamido-N-(oxan-4-yl)benzamide', None]	316.089306	0.6706799999999997	both	enamdisc	pluskal_enamine_5009_M10_id
GCJBIRPCBZYPEC-UHFFFAOYSA-N	GCJBIRPCBZYPEC	CN(CC1CCCC1)C(=O)Cc1cc(C2CC2)no1	CN(CC1CCCC1)C(=O)Cc1cc(C2CC2)no1	Z2625610423	['Z2625610423', 'N-(cyclopentylmethyl)-2-(3-cyclopropyl-1,2-oxazol-5-yl)-N-methylacetamide', 'Z2625610423', 'N-(cyclopentylmethyl)-2-(3-cyclopropyl-1,2-oxazol-5-yl)-N-methylacetamide', None]	262.168128	2.633680000000001	positive	enamdisc	pluskal_enamine_5009_M10_id
HVLKPXIXFNDVGM-UHFFFAOYSA-N	HVLKPXIXFNDVGM	Cn1cc(CNc2cccc(CN3CCCC3=O)c2)c(-c2c(F)ccc(F)c2)n1	Cn1cc(CNc2cccc(CN3CCCC3=O)c2)c(-c2c(F)ccc(F)c2)n1	1-{[3-({[3-(2,5-difluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)phenyl]methyl}pyrrolidin-2-one	['1-{[3-({[3-(2,5-difluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)phenyl]methyl}pyrrolidin-2-one']	396.176168	3.229750000000002	positive	enamdisc	pluskal_enamine_5009_M10_id
WUGCWFJTNOCWAF-UHFFFAOYSA-N	WUGCWFJTNOCWAF	O=C(NC1(c2ccccc2)CC1)c1c2CCOCc2co1	O=C(NC1(c2ccccc2)CC1)c1c2CCOCc2co1	Z2069496623	['Z2069496623', 'N-(1-phenylcyclopropyl)-4H,6H,7H-furo[3,4-c]pyran-1-carboxamide', 'Z2069496623', 'N-(1-phenylcyclopropyl)-4H,6H,7H-furo[3,4-c]pyran-1-carboxamide', None]	283.120843	2.5525600000000006	positive	enamdisc	pluskal_enamine_5009_M10_id
VUPYIZVGAALDEE-UHFFFAOYSA-N	VUPYIZVGAALDEE	c1nc(CCc2nc(-c3cc4c(cc3)OCO4)no2)cs1	c1nc(CCc2nc(-c3cc4c(cc3)OCO4)no2)cs1	Z1170219013	['Z1170219013', '3-(1,3-dioxaindan-5-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole', 'Z1170219013', '3-(1,3-dioxaindan-5-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole', None]	301.052112	1.29274	positive	enamdisc	pluskal_enamine_5009_M10_id
UQZQUIQKAWLKBL-UHFFFAOYSA-N	UQZQUIQKAWLKBL	COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1	COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1	Z1946850886	['Z1946850886', '1-{[2-(3-methoxyphenyl)ethyl]sulfamoyl}piperidine-4-carboxylic acid', 'Z1946850886', '1-{[2-(3-methoxyphenyl)ethyl]sulfamoyl}piperidine-4-carboxylic acid', None]	342.124943	0.3515800000000013	both	enamdisc	pluskal_enamine_5009_M10_id
ZUCWMTZNQIYZFB-UHFFFAOYSA-N	ZUCWMTZNQIYZFB	Cc1nc2c(C(=O)N3CCc4ccccc4C3)cnn2c(C(F)F)c1	Cc1nc2c(C(=O)N3CCc4ccccc4C3)cnn2c(C(F)F)c1	SMR000074561	['SMR000074561', 'MLS000099682', '2-{[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline', 'MLS002545914', 'CHEMBL1530769', 'HMS2285H21', 'AKOS003756328', 'SR-01000269290', 'SR-01000269290-1', 'Z275192156', '[7-(DIFLUOROMETHYL)-5-METHYLPYRAZOLO[1,5-A]PYRIMIDIN-3-YL][3,4-DIHYDRO-2(1H)-ISOQUINOLINYL]METHANONE', '2-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline', 'SMR000074561', '2-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline', None]	342.129218	2.686060000000001	positive	enamdisc	pluskal_enamine_5009_M11_id
WUODZEUQSHCTES-ZYMOGRSISA-N	WUODZEUQSHCTES	CCC(CNC(=O)C1CCCC(=O)N1)N1CCc2ccccc2C1	CCC(CNC(=O)[C@H]1CCCC(=O)N1)N1CCc2ccccc2C1	Z1996225387	['Z1996225387', '(2R)-6-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]piperidine-2-carboxamide', 'Z1996225387', '(2R)-6-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]piperidine-2-carboxamide', None]	329.210327	1.498780000000001	positive	enamdisc	pluskal_enamine_5009_M11_id
DBZDKQJTBDHFFB-UHFFFAOYSA-N	DBZDKQJTBDHFFB	CCC1(C(=O)O)CCN(S(=O)(=O)c2cncc(F)c2)CC1	CCC1(C(=O)O)CCN(S(=O)(=O)c2cncc(F)c2)CC1	AKOS012426695	['AKOS012426695', 'Z1095239384', '4-ethyl-1-(5-fluoropyridin-3-yl)sulfonylpiperidine-4-carboxylic acid', '4-ethyl-1-[(5-fluoropyridin-3-yl)sulfonyl]piperidine-4-carboxylic acid', 'AKOS012426695', '4-ethyl-1-[(5-fluoropyridin-3-yl)sulfonyl]piperidine-4-carboxylic acid', None]	316.089306	1.37819	negative	enamdisc	pluskal_enamine_5009_M11_id
JOGYTJAHVGPPLW-UHFFFAOYSA-N	JOGYTJAHVGPPLW	CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1	CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1	AKOS003546593	['AKOS003546593' 'N-(3-benzamidophenyl)-2-ethoxybenzamide' 'Z509549790']	360.147393	3.256850000000001	both	enamdisc	pluskal_enamine_5009_M11_id
VMTIAXAHCMIORR-UHFFFAOYSA-N	VMTIAXAHCMIORR	COc1c2ncccc2c(NC(=O)C2CN(C)CCO2)cc1	COc1c2ncccc2c(NC(=O)C2CN(C)CCO2)cc1	Z1269968108	['Z1269968108', 'N-(8-methoxyquinolin-5-yl)-4-methylmorpholine-2-carboxamide', 'Z1269968108', 'N-(8-methoxyquinolin-5-yl)-4-methylmorpholine-2-carboxamide', None]	301.142641	0.2410599999999998	positive	enamdisc	pluskal_enamine_5009_M11_id
KPASCTODASXGIZ-UHFFFAOYSA-N	KPASCTODASXGIZ	Cc1ccc(C(=O)Nc2cccc(CNC(=O)N3CCOC(C(N)=O)C3)c2)cc1	Cc1ccc(C(=O)Nc2cccc(CNC(=O)N3CCOC(C(N)=O)C3)c2)cc1	Z962994396	['Z962994396', '4-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]morpholine-2,4-dicarboxamide', 'N4-{[3-(4-methylbenzamido)phenyl]methyl}morpholine-2,4-dicarboxamide', 'Z962994396', 'N4-{[3-(4-methylbenzamido)phenyl]methyl}morpholine-2,4-dicarboxamide', None]	396.179755	1.0982800000000004	both	enamdisc	pluskal_enamine_5009_M11_id
CAITUXPUHRQZLS-UHFFFAOYSA-N	CAITUXPUHRQZLS	CNC(=O)Nc1cnc(N2CCCCC2C)c(C)c1	CNC(=O)Nc1cnc(N2CCCCC2C)c(C)c1	Z1630409250	['Z1630409250', '3-methyl-1-[5-methyl-6-(2-methylpiperidin-1-yl)pyridin-3-yl]urea', 'Z1630409250', '3-methyl-1-[5-methyl-6-(2-methylpiperidin-1-yl)pyridin-3-yl]urea', None]	262.179361	1.70419	both	enamdisc	pluskal_enamine_5009_M11_id
VXIREWABAJIAHC-UHFFFAOYSA-N	VXIREWABAJIAHC	CCc1c(F)ccc(Nc2cc(-n3ccnc3)ncn2)c1	CCc1c(F)ccc(Nc2cc(-n3ccnc3)ncn2)c1	N-(3-ethyl-4-fluorophenyl)-6-(1H-imidazol-1-yl)pyrimidin-4-amine	['N-(3-ethyl-4-fluorophenyl)-6-(1H-imidazol-1-yl)pyrimidin-4-amine']	283.123324	2.1014599999999994	both	enamdisc	pluskal_enamine_5009_M11_id
KCDCGLUYMHBJCQ-UHFFFAOYSA-N	KCDCGLUYMHBJCQ	CCc1ccccc1C(=O)NC1CCN(C2CCN(C)C2=O)CC1	CCc1ccccc1C(=O)NC1CCN(C2CCN(C)C2=O)CC1	Z2143915057	['Z2143915057', '2-ethyl-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]benzamide', 'Z2143915057', '2-ethyl-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]benzamide', None]	329.210327	1.56448	positive	enamdisc	pluskal_enamine_5009_M12_id
OIPJISRHYAAQBS-NGFYBIIMSA-N	OIPJISRHYAAQBS	CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1CC(N)C(c2ccccc2)C1	CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C[C@@H](N)[C@H](c2ccccc2)C1	Z2448069191	['Z2448069191', '2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one', 'Z2448069191', '2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one', None]	396.216141	1.2697800000000008	positive	enamdisc	pluskal_enamine_5009_M12_id
FMXHFTXWFMUGQH-UHFFFAOYSA-N	FMXHFTXWFMUGQH	c1nc2c(CCCC2)c(NCc2cc3c(cc2)OCO3)n1	c1nc2c(CCCC2)c(NCc2cc3c(cc2)OCO3)n1	AKOS018682658	['AKOS018682658', 'Z1383887142', 'N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine', 'N-[(1,3-dioxaindan-5-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine', 'AKOS018682658', 'N-[(1,3-dioxaindan-5-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine', None]	283.132077	1.22664	positive	enamdisc	pluskal_enamine_5009_M12_id
AUSQYKCYHSQSAT-UHFFFAOYSA-N	AUSQYKCYHSQSAT	O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1	O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1	AKOS026134288	['AKOS026134288', 'Z1603553794', '1-[4-(oxane-3-amido)benzoyl]piperidine-4-carboxylic acid', 'AKOS026134288', '1-[4-(oxane-3-amido)benzoyl]piperidine-4-carboxylic acid', None]	360.168522	1.5531799999999991	both	enamdisc	pluskal_enamine_5009_M12_id
UAJLTWPJOPRIBM-UHFFFAOYSA-N	UAJLTWPJOPRIBM	Cc1n[nH]c(C)c1CC(=O)NC(Cc1ccccc1)C(=O)O	Cc1n[nH]c(C)c1CC(=O)NC(Cc1ccccc1)C(=O)O	Z398804006	['Z398804006', '2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-phenylpropanoic acid', '2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamido]-3-phenylpropanoic acid', 'Z398804006', '2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamido]-3-phenylpropanoic acid', None]	301.142641	1.1622999999999992	both	enamdisc	pluskal_enamine_5009_M12_id
QOSBVCSAOMBVMM-UHFFFAOYSA-N	QOSBVCSAOMBVMM	COC1(CO)CCN(C(=O)Nc2c(Cl)c(F)ccc2)CC1	COC1(CO)CCN(C(=O)Nc2c(Cl)c(F)ccc2)CC1	AKOS033763340	['AKOS033763340', 'N-(2-chloro-3-fluorophenyl)-4-(hydroxymethyl)-4-methoxypiperidine-1-carboxamide', 'AKOS033763340', 'N-(2-chloro-3-fluorophenyl)-4-(hydroxymethyl)-4-methoxypiperidine-1-carboxamide', None]	316.098998	2.1036900000000003	positive	enamdisc	pluskal_enamine_5009_M12_id
RNJAUPKJLJRVSF-UHFFFAOYSA-N	RNJAUPKJLJRVSF	CN(C)C(=O)c1cnc(N2CCC(CCN)C2)cc1	CN(C)C(=O)c1cnc(N2CCC(CCN)C2)cc1	6-[3-(2-aminoethyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide	['6-[3-(2-aminoethyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide']	262.179361	0.5231800000000005	positive	enamdisc	pluskal_enamine_5009_M12_id
HWXFNHFUEGVJEP-QFBILLFUSA-N	HWXFNHFUEGVJEP	O=C(COc1ccc(F)cc1)NC1CCC(=O)NC1c1ccccc1	O=C(COc1ccc(F)cc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1	rac-2-(4-fluorophenoxy)-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]acetamide	['rac-2-(4-fluorophenoxy)-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]acetamide']	342.137971	1.8234799999999995	both	enamdisc	pluskal_enamine_5009_M12_id
IWPQFHGQGAPBNN-UHFFFAOYSA-N	IWPQFHGQGAPBNN	Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12	Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12	Z2435117640	['Z2435117640', 'N-(4-{8-methylimidazo[1,2-a]pyridin-2-yl}phenyl)-6-azaspiro[2.5]octane-1-carboxamide', 'Z2435117640', 'N-(4-{8-methylimidazo[1,2-a]pyridin-2-yl}phenyl)-6-azaspiro[2.5]octane-1-carboxamide', None]	360.195011	2.6083700000000007	positive	enamdisc	pluskal_enamine_5009_M13_id
BTWQAVQYOVBTDD-UHFFFAOYSA-N	BTWQAVQYOVBTDD	NCc1ccc(-c2cc(C(=O)O)ccc2)cc1	NCc1ccc(-c2cc(C(=O)O)ccc2)cc1	4'-(Aminomethyl)-biphenyl-3-carboxylic acid	"[""4'-(Aminomethyl)-biphenyl-3-carboxylic acid"" '777055-08-0'
 '3-[4-(aminomethyl)phenyl]benzoic acid' '4-(3-carboxyphenyl)benzylamine'
 'SCHEMBL1855849' 'CHEMBL4163404' 'BTWQAVQYOVBTDD-UHFFFAOYSA-N' 'CGB05508'
 'AKOS004117093' ""4'-(Aminomethyl)-biphenyl-3-carboxylicacid""
 ""4'-(aminomethyl)-biphenyl-3carboxylic acid"" 'F79090' 'EN300-1720258'
 '578026-45-6' '4-(3-carboxyphenyl)benzylamine hydrochloride'
 '3-[4-(aminomethyl)phenyl]benzoic acid hydrochloride'
 '3-[4-(aminomethyl)phenyl]benzoic acid;hydrochloride'
 ""4'-(Aminomethyl)-[1,1'-biphenyl]-3-carboxylic acid hydrochloride""
 'starbld0034879' 'SCHEMBL1853944' 'SNBRFTBVKYFJHX-UHFFFAOYSA-N'
 'EN300-2008652' 'Z3274834575']"	227.094629	2.0210600000000003	positive	enamdisc	pluskal_enamine_5009_M13_id
CAAWVINWOAUMOE-UHFFFAOYSA-N	CAAWVINWOAUMOE	Cc1noc(NC(=O)NC2CCN(c3ccccn3)CC2)c1	Cc1noc(NC(=O)NC2CCN(c3ccccn3)CC2)c1	Z1004056848	['Z1004056848', '3-(3-methyl-1,2-oxazol-5-yl)-1-[1-(pyridin-2-yl)piperidin-4-yl]urea', 'Z1004056848', '3-(3-methyl-1,2-oxazol-5-yl)-1-[1-(pyridin-2-yl)piperidin-4-yl]urea', None]	301.153875	1.3525899999999993	both	enamdisc	pluskal_enamine_5009_M13_id
MAWTWXOWIFYWGY-UHFFFAOYSA-N	MAWTWXOWIFYWGY	COc1cc2ncc(C(=O)N3CCOCC3C(=O)O)cc2cc1	COc1cc2ncc(C(=O)N3CCOCC3C(=O)O)cc2cc1	Z2897166280	['Z2897166280', '4-(7-methoxyquinoline-3-carbonyl)morpholine-3-carboxylic acid', 'Z2897166280', '4-(7-methoxyquinoline-3-carbonyl)morpholine-3-carboxylic acid', None]	316.105922	0.2234600000000001	both	enamdisc	pluskal_enamine_5009_M13_id
OTKGFEIATBTSPR-UHFFFAOYSA-N	OTKGFEIATBTSPR	N#Cc1cc(S(=O)(=O)NC(=O)Cc2ncc(F)cc2)cc(Br)c1	N#Cc1cc(S(=O)(=O)NC(=O)Cc2ncc(F)cc2)cc(Br)c1	Z2104107656	['Z2104107656', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(5-fluoropyridin-2-yl)acetamide', 'Z2104107656', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(5-fluoropyridin-2-yl)acetamide', None]	396.953202	1.6850499999999995	negative	enamdisc	pluskal_enamine_5009_M13_id
ILXZYGPEJBWSDX-UHFFFAOYSA-N	ILXZYGPEJBWSDX	COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O	COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O	Z237099882	['Z237099882', 'N-(3-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propyl)-2-methoxyacetamide', 'Z237099882', 'N-(3-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propyl)-2-methoxyacetamide', None]	283.153206	0.0037000000000007	both	enamdisc	pluskal_enamine_5009_M13_id
ZWAZNZGGTWCDGR-UHFFFAOYSA-N	ZWAZNZGGTWCDGR	CCc1c(NS(=O)(=O)c2cc(Cl)c(C(=O)O)cc2)cno1	CCc1c(NS(=O)(=O)c2cc(Cl)c(C(=O)O)cc2)cno1	Z2010431102	"['Z2010431102'
 '2-Chloro-4-[(5-ethyl-1,2-oxazol-4-yl)sulfamoyl]benzoic acid']"	330.00772	1.7913599999999998	negative	enamdisc	pluskal_enamine_5009_M13_id
JDUMBGKOWZJJHZ-UHFFFAOYSA-N	JDUMBGKOWZJJHZ	Cc1c(C(=O)N2CCOC3(CCCOC3)C2)nc(-c2ccccc2)o1	Cc1c(C(=O)N2CCOC3(CCCOC3)C2)nc(-c2ccccc2)o1	Z2085871052	['Z2085871052', '4-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1,8-dioxa-4-azaspiro[5.5]undecane', 'Z2085871052', '4-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1,8-dioxa-4-azaspiro[5.5]undecane', None]	342.157957	2.18218	positive	enamdisc	pluskal_enamine_5009_M13_id
RCELEBVSMIWNGG-UHFFFAOYSA-N	RCELEBVSMIWNGG	Cc1nc(C2CC2)cc(NC(=O)C2CCCN(CC(F)(F)F)C2)n1	Cc1nc(C2CC2)cc(NC(=O)C2CCCN(CC(F)(F)F)C2)n1	AKOS031130050	['AKOS031130050', 'Z1572387519', 'N-(6-cyclopropyl-2-methylpyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide', 'AKOS031130050', 'N-(6-cyclopropyl-2-methylpyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide', None]	342.166746	2.3851900000000006	positive	enamdisc	pluskal_enamine_5009_M14_id
QIZGWYRWBAWTBP-UHFFFAOYSA-N	QIZGWYRWBAWTBP	O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1	O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1	3-cyclopropyl-N-(2,6-dioxopiperidin-3-yl)-1,2-oxazole-4-carboxamide	['3-cyclopropyl-N-(2,6-dioxopiperidin-3-yl)-1,2-oxazole-4-carboxamide']	263.090606	-0.0224199999999998	negative	enamdisc	pluskal_enamine_5009_M14_id
BIXOAZLHZODTQY-UHFFFAOYSA-N	BIXOAZLHZODTQY	Cc1cn(C)nc1NC(=O)NCCc1cc(C(N)=O)ccc1	Cc1cn(C)nc1NC(=O)NCCc1cc(C(N)=O)ccc1	3-(2-{[(1,4-dimethyl-1H-pyrazol-3-yl)carbamoyl]amino}ethyl)benzamide	['3-(2-{[(1,4-dimethyl-1H-pyrazol-3-yl)carbamoyl]amino}ethyl)benzamide']	301.153875	0.6468800000000007	both	enamdisc	pluskal_enamine_5009_M14_id
ZKGHUCVNKRMTSS-UHFFFAOYSA-N	ZKGHUCVNKRMTSS	Cc1cc2c(cc1)C(NC(=O)Cc1c(C)[nH]nc1C)CC2	Cc1cc2c(cc1)C(NC(=O)Cc1c(C)[nH]nc1C)CC2	AKOS033045811	['AKOS033045811', 'Z1099663398', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetamide', 'AKOS033045811', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetamide', None]	283.168462	2.3529	positive	enamdisc	pluskal_enamine_5009_M14_id
LFHDNYSMMCJNGM-UHFFFAOYSA-N	LFHDNYSMMCJNGM	Cc1nn(-c2nc(C(=O)NC3CCN(C)C(=O)C3)c(Cl)cc2)c(C)c1	Cc1nn(-c2nc(C(=O)NC3CCN(C)C(=O)C3)c(Cl)cc2)c(C)c1	Z1953181034	['Z1953181034', '3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-methyl-2-oxopiperidin-4-yl)pyridine-2-carboxamide', 'Z1953181034', '3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-methyl-2-oxopiperidin-4-yl)pyridine-2-carboxamide', None]	361.130553	1.5339999999999996	positive	enamdisc	pluskal_enamine_5009_M14_id
ZXQSEHBSTNZDOY-UHFFFAOYSA-N	ZXQSEHBSTNZDOY	O=C(NCCC(=O)N1CCOCC1)c1ccc(Br)o1	O=C(NCCC(=O)N1CCOCC1)c1ccc(Br)o1	Z332894006	['Z332894006', '5-bromo-N-[3-(morpholin-4-yl)-3-oxopropyl]furan-2-carboxamide', 'Z332894006', '5-bromo-N-[3-(morpholin-4-yl)-3-oxopropyl]furan-2-carboxamide', None]	330.021519	0.9660900000000006	positive	enamdisc	pluskal_enamine_5009_M14_id
DWOBRFCHUWZGNC-LLVKDONJSA-N	DWOBRFCHUWZGNC	CC(NC(=O)N1CCc2nccnc2C1)c1cc(Cl)ccc1	C[C@@H](NC(=O)N1CCc2nccnc2C1)c1cc(Cl)ccc1	Z2601907613	['Z2601907613', 'N-[(1R)-1-(3-chlorophenyl)ethyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide', 'N-[(1R)-1-(3-chlorophenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-b]pyrazine-6-carboxamide', 'Z2601907613', 'N-[(1R)-1-(3-chlorophenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-b]pyrazine-6-carboxamide', None]	316.109089	2.794770000000001	both	enamdisc	pluskal_enamine_5009_M14_id
LBKIZFWQSMTDHF-UHFFFAOYSA-N	LBKIZFWQSMTDHF	CC(CCc1ccccc1)NC(=O)C(C)Sc1n[nH]c(-c2ccccc2F)n1	CC(CCc1ccccc1)NC(=O)C(C)Sc1n[nH]c(-c2ccccc2F)n1	Z17357188	['Z17357188', '2-{[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-phenylbutan-2-yl)propanamide', 'Z17357188', '2-{[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-phenylbutan-2-yl)propanamide', None]	398.157661	3.686160000000002	both	enamdisc	pluskal_enamine_5009_M14_id
DADIFMKDJPGJAX-UHFFFAOYSA-N	DADIFMKDJPGJAX	COc1cc(CNC(=O)c2nc(N3CCCC3)ncc2)c(OC)cc1	COc1cc(CNC(=O)c2nc(N3CCCC3)ncc2)c(OC)cc1	Z1245900856	['Z1245900856', 'N-[(2,5-dimethoxyphenyl)methyl]-2-(pyrrolidin-1-yl)pyrimidine-4-carboxamide', 'Z1245900856', 'N-[(2,5-dimethoxyphenyl)methyl]-2-(pyrrolidin-1-yl)pyrimidine-4-carboxamide', None]	342.169191	0.6091500000000005	positive	enamdisc	pluskal_enamine_5009_M15_id
JUFJWHMEUBFENU-UHFFFAOYSA-N	JUFJWHMEUBFENU	COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C#N)s2)CC1	COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C#N)s2)CC1	Z2406087789	['Z2406087789', '1-[(5-cyanothiophen-2-yl)sulfonyl]-4-methoxypiperidine-4-carboxylic acid', 'Z2406087789', '1-[(5-cyanothiophen-2-yl)sulfonyl]-4-methoxypiperidine-4-carboxylic acid', None]	330.034414	0.7113600000000002	negative	enamdisc	pluskal_enamine_5009_M15_id
KRCVISOLGOTINN-UHFFFAOYSA-N	KRCVISOLGOTINN	COc1ccccc1-n1cc(S(=O)(=O)N2CC3(CCCCC3)C2)cn1	COc1ccccc1-n1cc(S(=O)(=O)N2CC3(CCCCC3)C2)cn1	Z1679937149	['Z1679937149', '2-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]sulfonyl}-2-azaspiro[3.5]nonane', 'Z1679937149', '2-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]sulfonyl}-2-azaspiro[3.5]nonane', None]	361.146013	2.07527	positive	enamdisc	pluskal_enamine_5009_M15_id
WROGTESKFHJKQJ-UHFFFAOYSA-N	WROGTESKFHJKQJ	CC(NC(=O)c1cn(CC(=O)O)nn1)C1CCC(F)(F)CC1	CC(NC(=O)c1cn(CC(=O)O)nn1)C1CCC(F)(F)CC1	Z2472846003	['Z2472846003', '2-(4-{[1-(4,4-difluorocyclohexyl)ethyl]carbamoyl}-1H-1,2,3-triazol-1-yl)acetic acid', 'Z2472846003', '2-(4-{[1-(4,4-difluorocyclohexyl)ethyl]carbamoyl}-1H-1,2,3-triazol-1-yl)acetic acid', None]	316.134697	1.2517899999999993	both	enamdisc	pluskal_enamine_5009_M15_id
UDQOSRMZKPYTCD-UHFFFAOYSA-N	UDQOSRMZKPYTCD	CCc1c(F)c(NCC2(c3ccccc3)CC(O)C2)ncn1	CCc1c(F)c(NCC2(c3ccccc3)CC(O)C2)ncn1	Z2974821665	['Z2974821665', '3-[[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-3-phenylcyclobutan-1-ol', '(1s,3s)-3-{[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl}-3-phenylcyclobutan-1-ol', 'Z2974821665', '(1s,3s)-3-{[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl}-3-phenylcyclobutan-1-ol', None]	301.15904	2.19267	positive	enamdisc	pluskal_enamine_5009_M15_id
ZFVWUAHRWQCSRV-UHFFFAOYSA-N	ZFVWUAHRWQCSRV	COC(=O)c1ccc(N2CCN(C(=O)c3c(C4CCCO4)[nH]nc3)C(C)C2)cc1	COC(=O)c1ccc(N2CCN(C(=O)c3c(C4CCCO4)[nH]nc3)C(C)C2)cc1	Z2767387741	['Z2767387741', 'methyl 4-{3-methyl-4-[5-(oxolan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}benzoate', 'Z2767387741', 'methyl 4-{3-methyl-4-[5-(oxolan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}benzoate', None]	398.195405	1.85396	both	enamdisc	pluskal_enamine_5009_M15_id
HTQLUKBHHMEBQI-SNVBAGLBSA-N	HTQLUKBHHMEBQI	CCN(CC(C)O)C(=O)c1cc2c(cc1)scc2	CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2	Z2088939690	['Z2088939690', 'N-ethyl-N-[(2R)-2-hydroxypropyl]-1-benzothiophene-5-carboxamide', 'Z2088939690', 'N-ethyl-N-[(2R)-2-hydroxypropyl]-1-benzothiophene-5-carboxamide', None]	263.098	2.26107	positive	enamdisc	pluskal_enamine_5009_M15_id
AWYNJFSSOSUERA-UHFFFAOYSA-N	AWYNJFSSOSUERA	O=C(O)c1csc(CCNC(=O)C2CCCCO2)n1	O=C(O)c1csc(CCNC(=O)C2CCCCO2)n1	AKOS015718216	['AKOS015718216', 'Z1274467486', '2-{2-[(oxan-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', 'AKOS015718216', '2-{2-[(oxan-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', None]	284.083078	0.95968	both	enamdisc	pluskal_enamine_5009_M15_id
WVEMWMVHVUABTE-UHFFFAOYSA-N	WVEMWMVHVUABTE	CC(NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O	CC(NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O	AKOS005925807	['AKOS005925807', '2-[(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)amino]propanoic acid', 'AKOS005925807', '2-[(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)amino]propanoic acid', None]	284.083078	0.2427799999999997	negative	enamdisc	pluskal_enamine_5009_M16_id
TUNWQQMZTNPKRM-UHFFFAOYSA-N	TUNWQQMZTNPKRM	CC(C)=CCNC(=O)N1CCOC2(CCS(=O)(=O)CC2)C1	CC(C)=CCNC(=O)N1CCOC2(CCS(=O)(=O)CC2)C1	N-(3-methylbut-2-en-1-yl)-9,9-dioxo-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecane-4-carboxamide	['N-(3-methylbut-2-en-1-yl)-9,9-dioxo-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecane-4-carboxamide']	316.145678	0.9418	both	enamdisc	pluskal_enamine_5009_M16_id
SBJODUOFAKPRET-UHFFFAOYSA-N	SBJODUOFAKPRET	CCCc1nsc(NCC2(c3cc4c(cc3)OCO4)CCOCC2)n1	CCCc1nsc(NCC2(c3cc4c(cc3)OCO4)CCOCC2)n1	Z2185626366	['Z2185626366', 'N-{[4-(1,3-dioxaindan-5-yl)oxan-4-yl]methyl}-3-propyl-1,2,4-thiadiazol-5-amine', 'Z2185626366', 'N-{[4-(1,3-dioxaindan-5-yl)oxan-4-yl]methyl}-3-propyl-1,2,4-thiadiazol-5-amine', None]	361.146013	1.96475	both	enamdisc	pluskal_enamine_5009_M16_id
ITGRTTCMSYZKLP-UHFFFAOYSA-N	ITGRTTCMSYZKLP	Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1	Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1	Z1103455519	['Z1103455519', '3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxan-4-yl)urea', 'Z1103455519', '3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxan-4-yl)urea', None]	301.179027	1.95918	both	enamdisc	pluskal_enamine_5009_M16_id
FEJMKYWTDHTWSC-UHFFFAOYSA-N	FEJMKYWTDHTWSC	CCOC(=O)c1ccc(NC(=O)N2CCC(c3cn(C)nc3)C2)cc1	CCOC(=O)c1ccc(NC(=O)N2CCC(c3cn(C)nc3)C2)cc1	Z1218344541	['Z1218344541', 'Ethyl 4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate', 'ethyl 4-{[3-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]amino}benzoate', 'Z1218344541', 'ethyl 4-{[3-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]amino}benzoate', None]	342.169191	2.12817	both	enamdisc	pluskal_enamine_5009_M16_id
MKTSRLWAFZIJSC-UHFFFAOYSA-N	MKTSRLWAFZIJSC	CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2	CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2	Z1983513112	['Z1983513112', '2-benzyl-N-[1-(2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]-3-phenylpropanamide', 'Z1983513112', '2-benzyl-N-[1-(2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]-3-phenylpropanamide', None]	398.199428	3.8605500000000026	both	enamdisc	pluskal_enamine_5009_M16_id
MANQNSNLUSMAIR-UHFFFAOYSA-N	MANQNSNLUSMAIR	COc1cc2c(cc1)nc(CN1CCNCC1)s2	COc1cc2c(cc1)nc(CN1CCNCC1)s2	AKOS018066741	['AKOS018066741', '6-Methoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole', 'Z1331657532', '6-methoxy-2-[(piperazin-1-yl)methyl]-1,3-benzothiazole', 'AKOS018066741', '6-methoxy-2-[(piperazin-1-yl)methyl]-1,3-benzothiazole', None]	263.109233	0.7645599999999999	positive	enamdisc	pluskal_enamine_5009_M16_id
AGPKWRIRSGPLIE-SNVBAGLBSA-N	AGPKWRIRSGPLIE	O=C1CCCC(C(=O)NCCOc2c(Cl)c(Cl)ccc2)N1	O=C1CCC[C@H](C(=O)NCCOc2c(Cl)c(Cl)ccc2)N1	Z1996368278	['Z1996368278', '(2R)-N-[2-(2,3-dichlorophenoxy)ethyl]-6-oxopiperidine-2-carboxamide', 'Z1996368278', '(2R)-N-[2-(2,3-dichlorophenoxy)ethyl]-6-oxopiperidine-2-carboxamide', None]	330.053798	1.69469	both	enamdisc	pluskal_enamine_5009_M16_id
YRBUQTSPOZPYKB-RDJZCZTQSA-N	YRBUQTSPOZPYKB	CN1C(=O)CC(C(=O)NCc2c(N3CCOCC3)nccc2)C1c1nccn1C	CN1C(=O)C[C@H](C(=O)NCc2c(N3CCOCC3)nccc2)[C@H]1c1nccn1C	CHEMBL4999816	['CHEMBL4999816', 'Z3040353695', '(2S,3S)-1-methyl-2-(1-methyl-1H-imidazol-2-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide', 'CHEMBL4999816', '(2S,3S)-1-methyl-2-(1-methyl-1H-imidazol-2-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide', None]	398.206639	-0.0025299999999985	both	enamdisc	pluskal_enamine_5009_M17_id
SAGJQNDKENXCRR-UHFFFAOYSA-N	SAGJQNDKENXCRR	Cc1cc(CC(=O)N2CCCC(c3ccc(F)cc3)CC2)no1	Cc1cc(CC(=O)N2CCCC(c3ccc(F)cc3)CC2)no1	AKOS033470171	['AKOS033470171', 'Z1617181414', '1-[4-(4-fluorophenyl)azepan-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethan-1-one', 'AKOS033470171', '1-[4-(4-fluorophenyl)azepan-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethan-1-one', None]	316.158706	3.2967900000000023	positive	enamdisc	pluskal_enamine_5009_M17_id
IAFYQJVTUBSHNH-UHFFFAOYSA-N	IAFYQJVTUBSHNH	Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O	Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O	CHEMBL4893014	['CHEMBL4893014', 'AKOS033299139', 'Z1376353491', 'N-(3-fluorophenyl)-2-{7-methyl-4-oxo-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-3-yl}acetamide', 'CHEMBL4893014', 'N-(3-fluorophenyl)-2-{7-methyl-4-oxo-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-3-yl}acetamide', None]	302.092752	0.3936599999999997	negative	enamdisc	pluskal_enamine_5009_M17_id
NSPXDCFDFNTMMM-UHFFFAOYSA-N	NSPXDCFDFNTMMM	COCCCNC(=O)c1nc(NC(C)C)ncc1Br	COCCCNC(=O)c1nc(NC(C)C)ncc1Br	AKOS034133576	['AKOS034133576', 'Z3044159093', '5-bromo-N-(3-methoxypropyl)-2-(propan-2-ylamino)pyrimidine-4-carboxamide', '5-bromo-N-(3-methoxypropyl)-2-[(propan-2-yl)amino]pyrimidine-4-carboxamide', 'AKOS034133576', '5-bromo-N-(3-methoxypropyl)-2-[(propan-2-yl)amino]pyrimidine-4-carboxamide', None]	330.069138	1.3903800000000002	positive	enamdisc	pluskal_enamine_5009_M17_id
JJFRFQFOUGXCGP-UHFFFAOYSA-N	JJFRFQFOUGXCGP	Cc1c(NC(=O)COCC2CC2)cc(C(=O)O)cc1	Cc1c(NC(=O)COCC2CC2)cc(C(=O)O)cc1	AKOS026948192	['AKOS026948192', 'Z443913400', '3-[2-(cyclopropylmethoxy)acetamido]-4-methylbenzoic acid', 'AKOS026948192', '3-[2-(cyclopropylmethoxy)acetamido]-4-methylbenzoic acid', None]	263.115758	1.56829	both	enamdisc	pluskal_enamine_5009_M17_id
XMNQWWQLQMEDFE-UHFFFAOYSA-N	XMNQWWQLQMEDFE	Cn1c(=O)c2c([nH]c(=O)c(CCC(=O)NC3CCCCC3)n2)n(C)c1=O	Cn1c(=O)c2c([nH]c(=O)c(CCC(=O)NC3CCCCC3)n2)n(C)c1=O	NSC807683	['NSC807683', 'NSC-807683', 'Z3269089414', 'N-cyclohexyl-3-(7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)propanamide', 'NSC807683', 'N-cyclohexyl-3-(7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)propanamide', None]	361.175004	1.91854	both	enamdisc	pluskal_enamine_5009_M17_id
YBARSVDWGIXMCV-UHFFFAOYSA-N	YBARSVDWGIXMCV	O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1	O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1	N-[3-(1-pyrrolidinylcarbonyl)phenyl]-2-furamide	"['N-[3-(1-pyrrolidinylcarbonyl)phenyl]-2-furamide' 'AKOS003564035'
 'AN-329/43465165'
 'N-[3-(pyrrolidine-1-carbonyl)phenyl]furan-2-carboxamide' 'Z356944200']"	284.116092	2.27787	positive	enamdisc	pluskal_enamine_5009_M17_id
FECMPTDXRVHIJX-UHFFFAOYSA-N	FECMPTDXRVHIJX	CCN(c1ccc(NC(=O)c2cnc(C(=O)OC)cn2)cc1)C(C)C	CCN(c1ccc(NC(=O)c2cnc(C(=O)OC)cn2)cc1)C(C)C	Z1574853050	['Z1574853050', 'methyl 5-({4-[ethyl(propan-2-yl)amino]phenyl}carbamoyl)pyrazine-2-carboxylate', 'Z1574853050', 'methyl 5-({4-[ethyl(propan-2-yl)amino]phenyl}carbamoyl)pyrazine-2-carboxylate', None]	342.169191	1.87956	positive	enamdisc	pluskal_enamine_5009_M17_id
RUDLEJHLXVMPLO-OAHLLOKOSA-N	RUDLEJHLXVMPLO	CCC1(CC)NC(=O)N(CC(=O)NC2CCCc3c2cc(F)cc3)C1=O	CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O	AKOS034803868	"['AKOS034803868' 'Z1953744059'
 '2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide']"	361.18017	2.32048	both	enamdisc	pluskal_enamine_5009_M18_id
OBGROWRLEFYDNC-UHFFFAOYSA-N	OBGROWRLEFYDNC	CC1(c2ccccc2)Nc2ccccc2-c2nnnn21	CC1(c2ccccc2)Nc2ccccc2-c2nnnn21	Z3269089418	['Z3269089418', '5-methyl-5-phenyl-5H,6H-[1,2,3,4]tetrazolo[1,5-c]quinazoline', 'Z3269089418', '5-methyl-5-phenyl-5H,6H-[1,2,3,4]tetrazolo[1,5-c]quinazoline', None]	263.117095	1.67126	missing	enamdisc	pluskal_enamine_5009_M18_id
VNXCMDDJKBJWFM-UHFFFAOYSA-N	VNXCMDDJKBJWFM	CCc1cc(C(=O)N2CCC(NC(=O)C3CC3)CC2)c(O)cc1	CCc1cc(C(=O)N2CCC(NC(=O)C3CC3)CC2)c(O)cc1	Z973498298	['Z973498298', 'N-[1-(5-ethyl-2-hydroxybenzoyl)piperidin-4-yl]cyclopropanecarboxamide', 'Z973498298', 'N-[1-(5-ethyl-2-hydroxybenzoyl)piperidin-4-yl]cyclopropanecarboxamide', None]	316.178693	1.5135699999999996	both	enamdisc	pluskal_enamine_5009_M18_id
JIRYNGVSPXFLJJ-UHFFFAOYSA-N	JIRYNGVSPXFLJJ	Cc1nc(C(=O)NCCc2ccc(C(=O)O)cc2)ccc1	Cc1nc(C(=O)NCCc2ccc(C(=O)O)cc2)ccc1	Z445201800	['Z445201800', '4-{2-[(6-methylpyridin-2-yl)formamido]ethyl}benzoic acid', 'Z445201800', '4-{2-[(6-methylpyridin-2-yl)formamido]ethyl}benzoic acid', None]	284.116092	1.84188	both	enamdisc	pluskal_enamine_5009_M18_id
UTISLVKCBWOIPO-UHFFFAOYSA-N	UTISLVKCBWOIPO	CN(C(=O)c1cc2cccnc2cc1F)C1CCN(CC(=O)N2CCCC2)CC1	CN(C(=O)c1cc2cccnc2cc1F)C1CCN(CC(=O)N2CCCC2)CC1	7-fluoro-N-methyl-N-{1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperidin-4-yl}quinoline-6-carboxamide	['7-fluoro-N-methyl-N-{1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperidin-4-yl}quinoline-6-carboxamide']	398.211804	2.04957	positive	enamdisc	pluskal_enamine_5009_M18_id
HXADMXUVLOKXJD-UHFFFAOYSA-N	HXADMXUVLOKXJD	O=C(NC1CCCSC1)c1c2cnccn2c(C(F)(F)F)n1	O=C(NC1CCCSC1)c1c2cnccn2c(C(F)(F)F)n1	AKOS034123406	"['AKOS034123406' 'Z3016325632'
 'N-(thian-3-yl)-3-(trifluoromethyl)imidazo[1,5-a]pyrazine-1-carboxamide']"	330.076217	2.04987	positive	enamdisc	pluskal_enamine_5009_M18_id
NEXPTDXTELLHKF-UHFFFAOYSA-N	NEXPTDXTELLHKF	O=C(N1CCn2ncnc2C1)C1(c2cc(Cl)ccc2)CC1	O=C(N1CCn2ncnc2C1)C1(c2cc(Cl)ccc2)CC1	AKOS031315281	['AKOS031315281', 'Z1721040457', '7-[1-(3-chlorophenyl)cyclopropanecarbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine', 'AKOS031315281', '7-[1-(3-chlorophenyl)cyclopropanecarbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine', None]	302.093439	1.8960799999999995	positive	enamdisc	pluskal_enamine_5009_M18_id
YICFRHFPVBIGMJ-UHFFFAOYSA-N	YICFRHFPVBIGMJ	CCc1noc(C(C)N2CCN(c3c4[nH]c(=O)[nH]c4ccc3)CC2)n1	CCc1noc(C(C)N2CCN(c3c4[nH]c(=O)[nH]c4ccc3)CC2)n1	AKOS034090876	['AKOS034090876', 'Z2953765815', '4-{4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'AKOS034090876', '4-{4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	342.180424	1.6662399999999995	positive	enamdisc	pluskal_enamine_5009_M18_id
IRWWMTICINBPDX-UHFFFAOYSA-N	IRWWMTICINBPDX	Cc1nn(-c2ccccc2F)c(NC(=O)C2CCN(C3CC3)CC2)c1	Cc1nn(-c2ccccc2F)c(NC(=O)C2CCN(C3CC3)CC2)c1	1-cyclopropyl-N-[1-(2-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]piperidine-4-carboxamide	['1-cyclopropyl-N-[1-(2-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]piperidine-4-carboxamide']	342.18559	2.507390000000001	both	enamdisc	pluskal_enamine_5009_M19_id
KNOUSWTXYVLYPQ-RKDXNWHRSA-N	KNOUSWTXYVLYPQ	O=C(NCC(F)(F)F)c1ccccc1NC(=O)C1CC1C(=O)O	O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O	Z2467003114	['Z2467003114', 'rac-(1R,2R)-2-({2-[(2,2,2-trifluoroethyl)carbamoyl]phenyl}carbamoyl)cyclopropane-1-carboxylic acid', 'Z2467003114', 'rac-(1R,2R)-2-({2-[(2,2,2-trifluoroethyl)carbamoyl]phenyl}carbamoyl)cyclopropane-1-carboxylic acid', None]	330.082742	1.20258	negative	enamdisc	pluskal_enamine_5009_M19_id
WQHQGNVHJHHDOV-UHFFFAOYSA-N	WQHQGNVHJHHDOV	O=C(NC1CCN(CC2CC2)CC1)N1CCOC(c2cc(F)ccc2)C1	O=C(NC1CCN(CC2CC2)CC1)N1CCOC(c2cc(F)ccc2)C1	AKOS033023530	['AKOS033023530', 'Z1075365336', 'N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-(3-fluorophenyl)morpholine-4-carboxamide', 'AKOS033023530', 'N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-(3-fluorophenyl)morpholine-4-carboxamide', None]	361.216555	2.7282900000000003	positive	enamdisc	pluskal_enamine_5009_M19_id
YZXNNVXVTHLPOX-UHFFFAOYSA-N	YZXNNVXVTHLPOX	O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1	O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1	AKOS026858108	['AKOS026858108', 'Z316098066', '2-({4-[2-(cyclopent-2-en-1-yl)acetamido]phenyl}formamido)acetic acid', 'AKOS026858108', '2-({4-[2-(cyclopent-2-en-1-yl)acetamido]phenyl}formamido)acetic acid', None]	302.126657	1.3604799999999997	both	enamdisc	pluskal_enamine_5009_M19_id
BBDVRFVEULVQNI-UHFFFAOYSA-N	BBDVRFVEULVQNI	Cc1cc(CNC(C)COc2ccc(F)cc2)n[nH]1	Cc1cc(CNC(C)COc2ccc(F)cc2)n[nH]1	Z1071027308	['Z1071027308', '[1-(4-fluorophenoxy)propan-2-yl][(3-methyl-1H-pyrazol-5-yl)methyl]amine', 'Z1071027308', '[1-(4-fluorophenoxy)propan-2-yl][(3-methyl-1H-pyrazol-5-yl)methyl]amine', None]	263.14339	1.84249	positive	enamdisc	pluskal_enamine_5009_M19_id
ZXXJVWXPZMFWNX-UHFFFAOYSA-N	ZXXJVWXPZMFWNX	CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1	CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1	Z2780713704	['Z2780713704', 'N-{3-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-3-oxopropyl}-1H-indole-2-carboxamide', 'Z2780713704', 'N-{3-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-3-oxopropyl}-1H-indole-2-carboxamide', None]	398.231791	1.2523700000000004	both	enamdisc	pluskal_enamine_5009_M19_id
BMUGFKLSYMKHTP-UHFFFAOYSA-N	BMUGFKLSYMKHTP	O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21	O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21	BDBM496459	['BDBM496459', 'EDJ-MED-0e996074-1', 'Z2077729193', 'N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide', 'BDBM496459', 'N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide', None]	284.127326	1.220069999999999	positive	enamdisc	pluskal_enamine_5009_M19_id
GNXAHIZBTUIZOA-UHFFFAOYSA-N	GNXAHIZBTUIZOA	Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1	Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1	Z1102884694	['Z1102884694', '1-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one', 'Z1102884694', '1-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one', None]	316.189926	0.6608000000000005	positive	enamdisc	pluskal_enamine_5009_M19_id
TZKNUEJFXODSAL-UHFFFAOYSA-N	TZKNUEJFXODSAL	Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1	Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1	Z1039080018	['Z1039080018', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine', 'Z1039080018', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine', None]	284.138559	1.1148699999999998	positive	enamdisc	pluskal_enamine_5009_M20_id
CPGGCQUYFUCZMQ-UHFFFAOYSA-N	CPGGCQUYFUCZMQ	CC(=O)N1CCC(CNC(=O)c2cn(C)cc2)CC1	CC(=O)N1CCC(CNC(=O)c2cn(C)cc2)CC1	Z1431996638	['Z1431996638', 'N-[(1-acetylpiperidin-4-yl)methyl]-1-methyl-1H-pyrrole-3-carboxamide', 'Z1431996638', 'N-[(1-acetylpiperidin-4-yl)methyl]-1-methyl-1H-pyrrole-3-carboxamide', None]	263.163377	0.9586899999999998	positive	enamdisc	pluskal_enamine_5009_M20_id
NTIYVCGASRRQJJ-IUODEOHRSA-N	NTIYVCGASRRQJJ	CCn1nccc1C1OCCC1C(=O)N1CCN(CC(F)F)CC1	CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1	AKOS034815377	['AKOS034815377', 'Z2625724976', '[4-(2,2-difluoroethyl)piperazin-1-yl]-[(2R,3R)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methanone', 'rac-1-(2,2-difluoroethyl)-4-[(2R,3R)-2-(1-ethyl-1H-pyrazol-5-yl)oxolane-3-carbonyl]piperazine', 'AKOS034815377', 'rac-1-(2,2-difluoroethyl)-4-[(2R,3R)-2-(1-ethyl-1H-pyrazol-5-yl)oxolane-3-carbonyl]piperazine', None]	342.186732	1.33519	positive	enamdisc	pluskal_enamine_5009_M20_id
LQAHHDQVGJRGJF-UHFFFAOYSA-N	LQAHHDQVGJRGJF	O=C(C1CCc2nncn2C1)N1CCC(C(F)(F)F)CC1	O=C(C1CCc2nncn2C1)N1CCC(C(F)(F)F)CC1	Z2222383184	['Z2222383184', '1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-4-(trifluoromethyl)piperidine', 'Z2222383184', '1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-4-(trifluoromethyl)piperidine', None]	302.135446	1.58669	both	enamdisc	pluskal_enamine_5009_M20_id
TVRYFJGSAXDCJR-UHFFFAOYSA-N	TVRYFJGSAXDCJR	O=C(NCC(c1ccccc1F)N1CCOCC1)N1CCC(C2CC2)C1	O=C(NCC(c1ccccc1F)N1CCOCC1)N1CCC(C2CC2)C1	Z2349049464	['Z2349049464', '3-cyclopropyl-N-[2-(2-fluorophenyl)-2-(morpholin-4-yl)ethyl]pyrrolidine-1-carboxamide', 'Z2349049464', '3-cyclopropyl-N-[2-(2-fluorophenyl)-2-(morpholin-4-yl)ethyl]pyrrolidine-1-carboxamide', None]	361.216555	2.5857900000000003	positive	enamdisc	pluskal_enamine_5009_M20_id
NABLCGCFCKJJJV-UHFFFAOYSA-N	NABLCGCFCKJJJV	Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1	Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1	Z1142696091	['Z1142696091', '4-methyl-2-{[(1,2,3,4-tetrahydronaphthalen-1-yl)formamido]methyl}-1,3-thiazole-5-carboxylic acid', 'Z1142696091', '4-methyl-2-{[(1,2,3,4-tetrahydronaphthalen-1-yl)formamido]methyl}-1,3-thiazole-5-carboxylic acid', None]	330.103813	2.612470000000001	both	enamdisc	pluskal_enamine_5009_M20_id
BOJQCZIESCCJSN-UHFFFAOYSA-N	BOJQCZIESCCJSN	CCn1c(C)nnc1CN1CCN(c2cc(OC)cnc2)CC1	CCn1c(C)nnc1CN1CCN(c2cc(OC)cnc2)CC1	1-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-(5-methoxypyridin-3-yl)piperazine	['1-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-(5-methoxypyridin-3-yl)piperazine']	316.201159	0.3797800000000011	positive	enamdisc	pluskal_enamine_5009_M20_id
MPBQFIFXUJIHGU-LSDHHAIUSA-N	MPBQFIFXUJIHGU	Cc1cc(N2CCN(C(=O)c3n[nH]c4c3CC(C)OC4C)CC2)nc(C(C)C)n1	Cc1cc(N2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)nc(C(C)C)n1	Z3404123106	['Z3404123106', 'rac-4-{4-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl}-6-methyl-2-(propan-2-yl)pyrimidine', 'Z3404123106', 'rac-4-{4-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl}-6-methyl-2-(propan-2-yl)pyrimidine', None]	398.243024	1.96196	both	enamdisc	pluskal_enamine_5009_M20_id
SXRIRWPBXQAWIE-UHFFFAOYSA-N	SXRIRWPBXQAWIE	CC(C)c1cc(OCC(=O)N2CCC(c3nncn3C)CC2)ccc1	CC(C)c1cc(OCC(=O)N2CCC(c3nncn3C)CC2)ccc1	Z395788064	['Z395788064', '1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(propan-2-yl)phenoxy]ethan-1-one', 'Z395788064', '1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[3-(propan-2-yl)phenoxy]ethan-1-one', None]	342.205576	2.15167	positive	enamdisc	pluskal_enamine_5009_M21_id
FNSKMAXFGIRIDD-UHFFFAOYSA-N	FNSKMAXFGIRIDD	COCc1ccc(CNC(=O)N2CCC(CN3CCOCC3)CC2)cc1	COCc1ccc(CNC(=O)N2CCC(CN3CCOCC3)CC2)cc1	AKOS034416555	['AKOS034416555', 'Z510305494', 'N-[[4-(methoxymethyl)phenyl]methyl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide', 'N-{[4-(methoxymethyl)phenyl]methyl}-4-[(morpholin-4-yl)methyl]piperidine-1-carboxamide', 'AKOS034416555', 'N-{[4-(methoxymethyl)phenyl]methyl}-4-[(morpholin-4-yl)methyl]piperidine-1-carboxamide', None]	361.236542	1.97738	positive	enamdisc	pluskal_enamine_5009_M21_id
CZGXMYCHJGTWKT-UHFFFAOYSA-N	CZGXMYCHJGTWKT	CCn1nccc1CN(CCO)c1c2c(C)noc2ncn1	CCn1nccc1CN(CCO)c1c2c(C)noc2ncn1	Z2000087857	['Z2000087857', '2-{[(1-ethyl-1H-pyrazol-5-yl)methyl]({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl})amino}ethan-1-ol', 'Z2000087857', '2-{[(1-ethyl-1H-pyrazol-5-yl)methyl]({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl})amino}ethan-1-ol', None]	302.149124	0.2230700000000001	both	enamdisc	pluskal_enamine_5009_M21_id
XEHZDNTUYAICPG-UHFFFAOYSA-N	XEHZDNTUYAICPG	Cc1csc2c1ncn(Cc1csnn1)c2=O	Cc1csc2c1ncn(Cc1csnn1)c2=O	Z2068952519	['Z2068952519', '7-methyl-3-[(1,2,3-thiadiazol-4-yl)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one', 'Z2068952519', '7-methyl-3-[(1,2,3-thiadiazol-4-yl)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one', None]	264.013953	2.02827	positive	enamdisc	pluskal_enamine_5009_M21_id
XSWBSDKWUONHGP-UHFFFAOYSA-N	XSWBSDKWUONHGP	Cc1cc(C)nc(N2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n1	Cc1cc(C)nc(N2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n1	4,6-dimethyl-2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine	['4,6-dimethyl-2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine']	316.226312	1.9342099999999995	positive	enamdisc	pluskal_enamine_5009_M21_id
CSHMCIMLOJWCJG-UHFFFAOYSA-N	CSHMCIMLOJWCJG	COc1ccc(C2CCCN2C(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)cc1	COc1ccc(C2CCCN2C(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)cc1	Z2254286097	['Z2254286097', '6-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione', 'Z2254286097', '6-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione', None]	399.125277	3.084130000000002	positive	enamdisc	pluskal_enamine_5009_M21_id
ZUGYDGQYUWLRQC-UHFFFAOYSA-N	ZUGYDGQYUWLRQC	c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1	c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1	Z3091888538	['Z3091888538', '3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1H-indazole', 'Z3091888538', '3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1H-indazole', None]	285.093583	2.717250000000001	both	enamdisc	pluskal_enamine_5009_M21_id
UNEGPCMGWWRHKL-UHFFFAOYSA-N	UNEGPCMGWWRHKL	O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1	O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1	Z1005257152	['Z1005257152', 'N-[4-(1H-imidazol-1-yl)phenyl]-4-(4H-1,2,4-triazol-4-yl)benzamide', 'Z1005257152', 'N-[4-(1H-imidazol-1-yl)phenyl]-4-(4H-1,2,4-triazol-4-yl)benzamide', None]	330.122909	1.88996	both	enamdisc	pluskal_enamine_5009_M21_id
PWZCLRPKTXPDDD-UHFFFAOYSA-N	PWZCLRPKTXPDDD	Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1	Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1	AKOS025520280	['AKOS025520280', 'Z336079004', '2-{[4-(1,3,5-trimethyl-1H-pyrazole-4-amido)phenyl]formamido}acetic acid', 'AKOS025520280', '2-{[4-(1,3,5-trimethyl-1H-pyrazole-4-amido)phenyl]formamido}acetic acid', None]	330.132805	0.5041900000000001	both	enamdisc	pluskal_enamine_5009_M22_id
DAGCZZWZHLCFDA-UHFFFAOYSA-N	DAGCZZWZHLCFDA	CC1CN(C2CC2)CC1NC(=O)c1ncc2c(F)cccn12	CC1CN(C2CC2)CC1NC(=O)c1ncc2c(F)cccn12	Z2707625836	['Z2707625836', 'N-(1-cyclopropyl-4-methylpyrrolidin-3-yl)-8-fluoroimidazo[1,5-a]pyridine-3-carboxamide', 'Z2707625836', 'N-(1-cyclopropyl-4-methylpyrrolidin-3-yl)-8-fluoroimidazo[1,5-a]pyridine-3-carboxamide', None]	302.154289	1.4169799999999997	positive	enamdisc	pluskal_enamine_5009_M22_id
SMWFAGHPUCEQLE-UHFFFAOYSA-N	SMWFAGHPUCEQLE	CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C	CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C	AKOS015779951	['AKOS015779951', 'Z1274798762', '2-[4-(1-ethyl-2-methylimidazol-4-yl)sulfonylmorpholin-2-yl]acetic acid', '2-{4-[(1-ethyl-2-methyl-1H-imidazol-4-yl)sulfonyl]morpholin-2-yl}acetic acid', 'AKOS015779951', '2-{4-[(1-ethyl-2-methyl-1H-imidazol-4-yl)sulfonyl]morpholin-2-yl}acetic acid', None]	317.104542	-0.0870999999999999	both	enamdisc	pluskal_enamine_5009_M22_id
VBRDINAUONSFQJ-UHFFFAOYSA-N	VBRDINAUONSFQJ	NC(=O)CCNC(=O)c1cc2c(cc1)nc(N)s2	NC(=O)CCNC(=O)c1cc2c(cc1)nc(N)s2	AKOS014685208	['AKOS014685208', 'Z1259187760', '3-[(2-amino-1,3-benzothiazol-6-yl)formamido]propanamide', 'AKOS014685208', '3-[(2-amino-1,3-benzothiazol-6-yl)formamido]propanamide', None]	264.068097	-0.3800400000000003	both	enamdisc	pluskal_enamine_5009_M22_id
SBMFMVQLRCPMNP-UHFFFAOYSA-N	SBMFMVQLRCPMNP	Cc1nc2c(NC(=O)N3CCCC4(CCN(C)CC4)C3)cccc2o1	Cc1nc2c(NC(=O)N3CCCC4(CCN(C)CC4)C3)cccc2o1	AKOS034089787	"['AKOS034089787' 'Z2952273128'
 '9-methyl-N-(2-methyl-1,3-benzoxazol-4-yl)-2,9-diazaspiro[5.5]undecane-2-carboxamide']"	342.205576	2.6121800000000004	positive	enamdisc	pluskal_enamine_5009_M22_id
DVNXPQMSAIKHLI-UHFFFAOYSA-N	DVNXPQMSAIKHLI	O=C1CC(CNc2c3ncn(C4CC4)c3ncn2)CN1Cc1ccccc1	O=C1CC(CNc2c3ncn(C4CC4)c3ncn2)CN1Cc1ccccc1	AKOS033803258	['AKOS033803258', 'Z2212425966', '1-Benzyl-4-[[(9-cyclopropylpurin-6-yl)amino]methyl]pyrrolidin-2-one', '1-benzyl-4-{[(9-cyclopropyl-9H-purin-6-yl)amino]methyl}pyrrolidin-2-one', 'AKOS033803258', '1-benzyl-4-{[(9-cyclopropyl-9H-purin-6-yl)amino]methyl}pyrrolidin-2-one', None]	362.185509	1.7580599999999986	positive	enamdisc	pluskal_enamine_5009_M22_id
PTBYWPQSCCBDRG-UHFFFAOYSA-N	PTBYWPQSCCBDRG	O=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)C1CC=CCC1	O=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)C1CC=CCC1	Z994049006	['Z994049006', 'N-[4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]cyclohex-3-ene-1-carboxamide', 'Z994049006', 'N-[4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]cyclohex-3-ene-1-carboxamide', None]	285.111341	2.46396	negative	enamdisc	pluskal_enamine_5009_M22_id
JZTBGPKDKBGPAD-UHFFFAOYSA-N	JZTBGPKDKBGPAD	CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1	CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1	Z1440129314	['Z1440129314', 'N-(7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide', 'Z1440129314', 'N-(7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide', None]	401.120941	3.3365500000000017	both	enamdisc	pluskal_enamine_5009_M22_id
QOXFHUPUBWNXCM-UHFFFAOYSA-N	QOXFHUPUBWNXCM	CNC(=O)C1CCCCN1C(=O)Cc1cc2c(cc1)OCC2	CNC(=O)C1CCCCN1C(=O)Cc1cc2c(cc1)OCC2	Z367282424	['Z367282424', '1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-N-methylpiperidine-2-carboxamide', 'Z367282424', '1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-N-methylpiperidine-2-carboxamide', None]	302.163043	0.7192699999999992	missing	enamdisc	pluskal_enamine_5009_N3_id
JJUJOXUJFCNIHM-UHFFFAOYSA-N	JJUJOXUJFCNIHM	CC1CCN(S(=O)(=O)N2CCN(c3ncc(Br)cc3)CC2)CC1	CC1CCN(S(=O)(=O)N2CCN(c3ncc(Br)cc3)CC2)CC1	1-(5-bromopyridin-2-yl)-4-[(4-methylpiperidin-1-yl)sulfonyl]piperazine	['1-(5-bromopyridin-2-yl)-4-[(4-methylpiperidin-1-yl)sulfonyl]piperazine']	402.072509	1.5621900000000004	positive	enamdisc	pluskal_enamine_5009_N3_id
DHGOCRIBLTYACW-UHFFFAOYSA-N	DHGOCRIBLTYACW	O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1	O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1	Z2225110934	['Z2225110934', '5-fluoro-N-{3-hydroxy-2-[(pyridin-3-yl)methyl]propyl}-2,3-dihydro-1-benzofuran-2-carboxamide', 'Z2225110934', '5-fluoro-N-{3-hydroxy-2-[(pyridin-3-yl)methyl]propyl}-2,3-dihydro-1-benzofuran-2-carboxamide', None]	330.137971	0.9197699999999992	both	enamdisc	pluskal_enamine_5009_N3_id
OVKFPNWXTQDZDK-AWEZNQCLSA-N	OVKFPNWXTQDZDK	O=C(c1cccc(-c2c(F)cccc2F)c1)N1CCCC(O)C1	O=C(c1cccc(-c2c(F)cccc2F)c1)N1CCC[C@H](O)C1	Z1928524207	"['Z1928524207', ""(3S)-1-{2',6'-difluoro-[1,1'-biphenyl]-3-carbonyl}piperidin-3-ol"", 'Z1928524207', ""(3S)-1-{2',6'-difluoro-[1,1'-biphenyl]-3-carbonyl}piperidin-3-ol"", None]"	317.122735	2.7939700000000007	positive	enamdisc	pluskal_enamine_5009_N3_id
ROSQNSRWQSJWKG-UHFFFAOYSA-N	ROSQNSRWQSJWKG	CN1N=C(C(=O)NCC2CCN(CCc3ccccc3)C2)CCC1=O	CN1N=C(C(=O)NCC2CCN(CCc3ccccc3)C2)CCC1=O	AKOS033050709	['AKOS033050709', 'Z1102966181', '1-methyl-6-oxo-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}-1,4,5,6-tetrahydropyridazine-3-carboxamide', 'AKOS033050709', '1-methyl-6-oxo-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}-1,4,5,6-tetrahydropyridazine-3-carboxamide', None]	342.205576	1.2206899999999996	positive	enamdisc	pluskal_enamine_5009_N3_id
ZASFMDAXLHXHNF-UHFFFAOYSA-N	ZASFMDAXLHXHNF	O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1	O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1	Z1437153801	['Z1437153801', '3-[1-(1-cyclopentyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-indole', 'Z1437153801', '3-[1-(1-cyclopentyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-indole', None]	362.210661	3.9614600000000015	both	enamdisc	pluskal_enamine_5009_N3_id
OJCJAAAMYHIYRJ-UHFFFAOYSA-N	OJCJAAAMYHIYRJ	O=C(Nc1ccccc1)c1ncc(OC(F)F)cc1	O=C(Nc1ccccc1)c1ncc(OC(F)F)cc1	AKOS033565495	"['AKOS033565495' '5-(difluoromethoxy)-N-phenylpyridine-2-carboxamide'
 'Z1724063690']"	264.071034	2.03757	missing	enamdisc	pluskal_enamine_5009_N3_id
IYHFPOXXOLMUAD-UHFFFAOYSA-N	IYHFPOXXOLMUAD	CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1	CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1	Z1081894516	['Z1081894516', 'N-(2-methylcyclopropyl)-4-(4-oxo-3,4-dihydroquinazolin-2-yl)butanamide', 'Z1081894516', 'N-(2-methylcyclopropyl)-4-(4-oxo-3,4-dihydroquinazolin-2-yl)butanamide', None]	285.147727	2.18716	both	enamdisc	pluskal_enamine_5009_N3_id
HPERVTUTKGLOKR-UHFFFAOYSA-N	HPERVTUTKGLOKR	COc1c2c(CC(=O)N3CCOCC3(C)C)c[nH]c2ccc1	COc1c2c(CC(=O)N3CCOCC3(C)C)c[nH]c2ccc1	Z1618597280	['Z1618597280', '1-(3,3-dimethylmorpholin-4-yl)-2-(4-methoxy-1H-indol-3-yl)ethan-1-one', 'Z1618597280', '1-(3,3-dimethylmorpholin-4-yl)-2-(4-methoxy-1H-indol-3-yl)ethan-1-one', None]	302.163043	1.4108599999999991	positive	enamdisc	pluskal_enamine_5009_N4_id
OMUPWKJHYKDHIR-UHFFFAOYSA-N	OMUPWKJHYKDHIR	CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1	CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1	SCHEMBL165224	['SCHEMBL165224', 'BDBM543027', 'US11279687, Compound 36', 'Z410594814', '1-[4-(3,5-dimethylpiperidine-1- sulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea', '3-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]phenyl}-1-[(pyridin-3-yl)methyl]urea', 'SCHEMBL165224', '3-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]phenyl}-1-[(pyridin-3-yl)methyl]urea', None]	402.172562	2.5265700000000004	both	enamdisc	pluskal_enamine_5009_N4_id
WCPOWIGMRVELMO-UHFFFAOYSA-N	WCPOWIGMRVELMO	Cc1nc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)ncc1	Cc1nc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)ncc1	Z1376277392	['Z1376277392', '2-(4-fluorophenyl)-N-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}cyclopropane-1-carboxamide', 'Z1376277392', '2-(4-fluorophenyl)-N-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}cyclopropane-1-carboxamide', None]	363.138305	3.043770000000001	both	enamdisc	pluskal_enamine_5009_N4_id
PTGGIDKNPOGWPN-UHFFFAOYSA-N	PTGGIDKNPOGWPN	CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C	CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C	Z2950184331	['Z2950184331', '1-(3-Ethyl-1-methylpyrazol-4-yl)-3-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]urea', '3-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}urea', 'Z2950184331', '3-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}urea', None]	330.141594	1.51176	both	enamdisc	pluskal_enamine_5009_N4_id
VWMOUWHDWCEIFL-UHFFFAOYSA-N	VWMOUWHDWCEIFL	O=C(Nc1ncn[nH]1)c1cn(Cc2ccccc2)c2ccccc12	O=C(Nc1ncn[nH]1)c1cn(Cc2ccccc2)c2ccccc12	Z771977554	['Z771977554', '1-benzyl-N-(4H-1,2,4-triazol-3-yl)-1H-indole-3-carboxamide', 'Z771977554', '1-benzyl-N-(4H-1,2,4-triazol-3-yl)-1H-indole-3-carboxamide', None]	317.12766	2.14155	positive	enamdisc	pluskal_enamine_5009_N4_id
LHUPJUCPOQJJGD-UHFFFAOYSA-N	LHUPJUCPOQJJGD	Cc1cc(CNC(=O)N2CCCC2c2ccccc2)no1	Cc1cc(CNC(=O)N2CCCC2c2ccccc2)no1	N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-phenylpyrrolidine-1-carboxamide	['N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-phenylpyrrolidine-1-carboxamide']	285.147727	2.865590000000002	positive	enamdisc	pluskal_enamine_5009_N4_id
LQDWOOIOZGYXDM-UHFFFAOYSA-N	LQDWOOIOZGYXDM	CCc1nc2ccccc2n1C1CCN(C(=O)C(C)NC(C)=O)CC1	CCc1nc2ccccc2n1C1CCN(C(=O)C(C)NC(C)=O)CC1	Z1579125435	['Z1579125435', 'N-{1-[4-(2-ethyl-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-1-oxopropan-2-yl}acetamide', 'Z1579125435', 'N-{1-[4-(2-ethyl-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-1-oxopropan-2-yl}acetamide', None]	342.205576	1.80367	both	enamdisc	pluskal_enamine_5009_N4_id
XPDSIWFKRJJSHS-UHFFFAOYSA-N	XPDSIWFKRJJSHS	Cc1cc(NC2CCNCC2)ncn1	Cc1cc(NC2CCNCC2)ncn1	6-methyl-N-(piperidin-4-yl)pyrimidin-4-amine	"['6-methyl-N-(piperidin-4-yl)pyrimidin-4-amine' '1239843-12-9'
 '6-methyl-N-piperidin-4-ylpyrimidin-4-amine' 'SCHEMBL2349988'
 'AKOS010473694' 'EN300-1264874' 'F1912-1531' '1448855-02-4'
 '6-Methyl-N-(piperidin-4-yl)pyrimidin-4-amine dihydrochloride'
 '6-methyl-N-piperidin-4-ylpyrimidin-4-amine;dihydrochloride'
 '6-Methyl-N-(piperidin-4-yl)pyrimidin-4-aminedihydrochloride'
 'SCHEMBL2344160' 'AKOS027393543' 'KS-7062' 'EN300-6763999'
 '6-Methyl-N-(piperidin-4-yl)pyrimidin-4-amine 2HCl' 'Z3244878157']"	192.137497	0.5135999999999996	positive	enamdisc	pluskal_enamine_5009_N4_id
RAYSAJRHZXMECJ-UHFFFAOYSA-N	RAYSAJRHZXMECJ	Cn1c(=O)ccn(CC(=O)N2CCCC2c2cccc3ccccc23)c1=O	Cn1c(=O)ccn(CC(=O)N2CCCC2c2cccc3ccccc23)c1=O	AKOS034601703	['AKOS034601703', 'Z812394942', '3-Methyl-1-[2-(2-naphthalen-1-ylpyrrolidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione', '3-methyl-1-{2-[2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'AKOS034601703', '3-methyl-1-{2-[2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	363.158292	3.380550000000002	positive	enamdisc	pluskal_enamine_5009_N5_id
VMQUIQPLKGWHIS-UHFFFAOYSA-N	VMQUIQPLKGWHIS	O=C(CC1CCCCC1)Nc1cc(-n2cnnn2)ccc1	O=C(CC1CCCCC1)Nc1cc(-n2cnnn2)ccc1	2-CYCLOHEXYL-N-[3-(1H-1,2,3,4-TETRAAZOL-1-YL)PHENYL]ACETAMIDE	['2-CYCLOHEXYL-N-[3-(1H-1,2,3,4-TETRAAZOL-1-YL)PHENYL]ACETAMIDE', 'AKOS005027511', '2-cyclohexyl-N-[3-(tetrazol-1-yl)phenyl]acetamide', 'Z28051556', '2-cyclohexyl-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide', '2-CYCLOHEXYL-N-[3-(1H-1,2,3,4-TETRAAZOL-1-YL)PHENYL]ACETAMIDE', '2-cyclohexyl-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide', None]	285.15896	2.00058	both	enamdisc	pluskal_enamine_5009_N5_id
QVBVKZWOWLNBHL-UHFFFAOYSA-N	QVBVKZWOWLNBHL	CCC(CC)(NC(=O)Cn1ccc2ccccc2c1=O)C(=O)OC	CCC(CC)(NC(=O)Cn1ccc2ccccc2c1=O)C(=O)OC	Z1932901140	['Z1932901140', 'methyl 2-ethyl-2-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamido]butanoate', 'Z1932901140', 'methyl 2-ethyl-2-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamido]butanoate', None]	330.157957	2.32097	both	enamdisc	pluskal_enamine_5009_N5_id
GHRMPTRBBUFTLR-UHFFFAOYSA-N	GHRMPTRBBUFTLR	Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1	Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1	Z1510282982	['Z1510282982', 'N-(cyclohexylmethyl)-1-(9-methylpurin-6-yl)pyrrolidine-2-carboxamide', 'N-(cyclohexylmethyl)-1-(9-methyl-9H-purin-6-yl)pyrrolidine-2-carboxamide', 'Z1510282982', 'N-(cyclohexylmethyl)-1-(9-methyl-9H-purin-6-yl)pyrrolidine-2-carboxamide', None]	342.216809	1.219569999999999	positive	enamdisc	pluskal_enamine_5009_N5_id
AUTQUGCPKXZWPJ-UHFFFAOYSA-N	AUTQUGCPKXZWPJ	COC(=O)c1cc(O)c(NC(=O)C(C)C2CC2)nc1	COC(=O)c1cc(O)c(NC(=O)C(C)C2CC2)nc1	Z3026725120	['Z3026725120', 'methyl 6-(2-cyclopropylpropanamido)-5-hydroxypyridine-3-carboxylate', 'Z3026725120', 'methyl 6-(2-cyclopropylpropanamido)-5-hydroxypyridine-3-carboxylate', None]	264.111007	0.6606699999999996	both	enamdisc	pluskal_enamine_5009_N5_id
VWHJSHMWPCDRRB-UHFFFAOYSA-N	VWHJSHMWPCDRRB	O=C(O)Cn1ccc(NC(=O)c2cn(C3CCCCC3)nc2)n1	O=C(O)Cn1ccc(NC(=O)c2cn(C3CCCCC3)nc2)n1	Z1445122237	['Z1445122237', '2-[3-(1-cyclohexyl-1H-pyrazole-4-amido)-1H-pyrazol-1-yl]acetic acid', 'Z1445122237', '2-[3-(1-cyclohexyl-1H-pyrazole-4-amido)-1H-pyrazol-1-yl]acetic acid', None]	317.148789	1.4863799999999998	both	enamdisc	pluskal_enamine_5009_N5_id
GFKUQLOARDBNIM-UHFFFAOYSA-N	GFKUQLOARDBNIM	Cc1cc(C)c2c(OCC(=O)N3CCC3(C)C)nn(C)c2n1	Cc1cc(C)c2c(OCC(=O)N3CCC3(C)C)nn(C)c2n1	Z1250755204	['Z1250755204', '1-(2,2-dimethylazetidin-1-yl)-2-({1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)ethan-1-one', 'Z1250755204', '1-(2,2-dimethylazetidin-1-yl)-2-({1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)ethan-1-one', None]	302.174276	0.9745899999999998	positive	enamdisc	pluskal_enamine_5009_N5_id
FEXGODQACVQDAZ-UHFFFAOYSA-N	FEXGODQACVQDAZ	Cc1cc(C)c(N2CC(C(=O)NCc3cc(-n4ccnc4)ncc3)CC2=O)c(C)c1	Cc1cc(C)c(N2CC(C(=O)NCc3cc(-n4ccnc4)ncc3)CC2=O)c(C)c1	Z887142122	['Z887142122', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide', 'Z887142122', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide', None]	403.200825	2.072399999999999	both	enamdisc	pluskal_enamine_5009_N5_id
BBQOTTNVWRZLMF-UHFFFAOYSA-N	BBQOTTNVWRZLMF	Cc1cc(C)cc(OCC(=O)N2CCC(c3nnc(N)o3)CC2)c1	Cc1cc(C)cc(OCC(=O)N2CCC(c3nnc(N)o3)CC2)c1	AKOS034036891	['AKOS034036891', 'Z2801939758', '1-[4-(5-Amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(3,5-dimethylphenoxy)ethanone', '1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(3,5-dimethylphenoxy)ethan-1-one', 'AKOS034036891', '1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(3,5-dimethylphenoxy)ethan-1-one', None]	330.169191	1.04649	positive	enamdisc	pluskal_enamine_5009_N6_id
MNFMWHMXLGDXRB-UHFFFAOYSA-N	MNFMWHMXLGDXRB	O=C(O)CC1COCCN1C(=O)Cc1ccncc1	O=C(O)CC1COCCN1C(=O)Cc1ccncc1	AKOS018981987	['AKOS018981987', 'Z1404667919', '2-{4-[2-(pyridin-4-yl)acetyl]morpholin-3-yl}acetic acid', 'AKOS018981987', '2-{4-[2-(pyridin-4-yl)acetyl]morpholin-3-yl}acetic acid', None]	264.111007	0.27149	both	enamdisc	pluskal_enamine_5009_N6_id
WFQRFSDFKYGROY-UHFFFAOYSA-N	WFQRFSDFKYGROY	NC(=O)c1nccnc1N1CCC(CC(=O)N2CCCC2)CC1	NC(=O)c1nccnc1N1CCC(CC(=O)N2CCCC2)CC1	AKOS034053365	['AKOS034053365', 'Z2850148091', '3-[4-(2-Oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyrazine-2-carboxamide', '3-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrazine-2-carboxamide', 'AKOS034053365', '3-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrazine-2-carboxamide', None]	317.185175	0.3690799999999994	positive	enamdisc	pluskal_enamine_5009_N6_id
DOWWRFGFMRWCNL-UHFFFAOYSA-N	DOWWRFGFMRWCNL	Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCC(C)(CO)C2)cc1	Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCC(C)(CO)C2)cc1	{1-[1-benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carbonyl]-3-methylpiperidin-3-yl}methanol	['{1-[1-benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carbonyl]-3-methylpiperidin-3-yl}methanol']	403.225977	3.597270000000002	both	enamdisc	pluskal_enamine_5009_N6_id
OLXMXHDCHLYFKO-UHFFFAOYSA-N	OLXMXHDCHLYFKO	CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1	CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1	AKOS033544761	['AKOS033544761', '3-(2,2-difluoro-3-methylcyclopropaneamido)-N-(propan-2-yl)cyclohexane-1-carboxamide', 'AKOS033544761', '3-(2,2-difluoro-3-methylcyclopropaneamido)-N-(propan-2-yl)cyclohexane-1-carboxamide', None]	302.180584	2.0872	both	enamdisc	pluskal_enamine_5009_N6_id
VMGNEPKFCNGUPI-CVEARBPZSA-N	VMGNEPKFCNGUPI	O=C(CN1CCN(C(=O)C2CC2c2cscc2)CC1)N1CCOCC1	O=C(CN1CCN(C(=O)[C@H]2C[C@@H]2c2cscc2)CC1)N1CCOCC1	rac-1-(morpholin-4-yl)-2-{4-[(1R,2R)-2-(thiophen-3-yl)cyclopropanecarbonyl]piperazin-1-yl}ethan-1-one	['rac-1-(morpholin-4-yl)-2-{4-[(1R,2R)-2-(thiophen-3-yl)cyclopropanecarbonyl]piperazin-1-yl}ethan-1-one']	363.161663	0.7998900000000007	positive	enamdisc	pluskal_enamine_5009_N6_id
MAKRVYVRWMUYAU-UHFFFAOYSA-N	MAKRVYVRWMUYAU	CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1	CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1	Z1986967983	['Z1986967983', '3-(1H-1,3-benzodiazol-2-yl)-1-{4-[(dimethylamino)methyl]piperidin-1-yl}-2,2-dimethylpropan-1-one', 'Z1986967983', '3-(1H-1,3-benzodiazol-2-yl)-1-{4-[(dimethylamino)methyl]piperidin-1-yl}-2,2-dimethylpropan-1-one', None]	342.241962	2.44867	both	enamdisc	pluskal_enamine_5009_N6_id
VXFUWVIZTUXGDL-UHFFFAOYSA-N	VXFUWVIZTUXGDL	CN(C1CCCNCC1)S(=O)(=O)c1cccc(F)c1	CN(C1CCCNCC1)S(=O)(=O)c1cccc(F)c1	AKOS030261806	['AKOS030261806', 'Z1907807908', 'N-(azepan-4-yl)-3-fluoro-N-methylbenzene-1-sulfonamide', 'AKOS030261806', 'N-(azepan-4-yl)-3-fluoro-N-methylbenzene-1-sulfonamide', None]	286.115127	1.48029	positive	enamdisc	pluskal_enamine_5009_N6_id
GGXUAWDYEXXBLE-UHFFFAOYSA-N	GGXUAWDYEXXBLE	CN1C(=O)c2cccc3c(S(=O)(=O)Nc4n[nH]c(-c5ccccc5)c4)ccc1c23	CN1C(=O)c2cccc3c(S(=O)(=O)Nc4n[nH]c(-c5ccccc5)c4)ccc1c23	2-methyl-3-oxo-N-(3-phenyl-1H-pyrazol-5-yl)-2-azatricyclo[6.3.1.0,4,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide	['2-methyl-3-oxo-N-(3-phenyl-1H-pyrazol-5-yl)-2-azatricyclo[6.3.1.0,4,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide']	404.094311	1.88832	both	enamdisc	pluskal_enamine_5009_N7_id
SHMWLBZKHAEHQH-UHFFFAOYSA-N	SHMWLBZKHAEHQH	COc1c(OC)cc(C2C(=O)NC(=O)CN2C)cc1	COc1c(OC)cc(C2C(=O)NC(=O)CN2C)cc1	EN300-7470936	"['EN300-7470936' '3-(3,4-dimethoxyphenyl)-4-methylpiperazine-2,6-dione'
 'Z2185131088' '2408958-76-7']"	264.111007	-0.6464299999999992	missing	enamdisc	pluskal_enamine_5009_N7_id
KXCBLGZIBLEZJD-UHFFFAOYSA-N	KXCBLGZIBLEZJD	O=C(Nc1nn(-c2c(F)cccn2)cc1)C1CC12CCC2	O=C(Nc1nn(-c2c(F)cccn2)cc1)C1CC12CCC2	Z1531744275	['Z1531744275', 'N-[1-(3-fluoropyridin-2-yl)-1H-pyrazol-3-yl]spiro[2.3]hexane-1-carboxamide', 'Z1531744275', 'N-[1-(3-fluoropyridin-2-yl)-1H-pyrazol-3-yl]spiro[2.3]hexane-1-carboxamide', None]	286.122989	1.96448	positive	enamdisc	pluskal_enamine_5009_N7_id
ACVKFJJSEWGLFI-UHFFFAOYSA-N	ACVKFJJSEWGLFI	Cn1cc(CCNC(=O)NC2CCC(CO)CC2)c2c1cc(Cl)cc2	Cn1cc(CCNC(=O)NC2CCC(CO)CC2)c2c1cc(Cl)cc2	AKOS034800760	['AKOS034800760', '3-[2-(6-chloro-1-methyl-1H-indol-3-yl)ethyl]-1-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]urea', 'AKOS034800760', '3-[2-(6-chloro-1-methyl-1H-indol-3-yl)ethyl]-1-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]urea', None]	363.171355	2.7413700000000008	both	enamdisc	pluskal_enamine_5009_N7_id
XWKQYHBQAQWBFA-UHFFFAOYSA-N	XWKQYHBQAQWBFA	CC(O)c1nc(N2CCC(C(=O)N3CCCCC3)CC2)ccc1	CC(O)c1nc(N2CCC(C(=O)N3CCCCC3)CC2)ccc1	AKOS034103947	['AKOS034103947', 'Z2967573315', '[1-[6-(1-Hydroxyethyl)pyridin-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone', '1-{6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridin-2-yl}ethan-1-ol', 'AKOS034103947', '1-{6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridin-2-yl}ethan-1-ol', None]	317.210327	1.9284799999999995	positive	enamdisc	pluskal_enamine_5009_N7_id
XOYKODQDFJTXBI-UHFFFAOYSA-N	XOYKODQDFJTXBI	CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1	CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1	AKOS034123178	['AKOS034123178', 'Z3016313999', '1-methylsulfanyl-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]cyclopropane-1-carboxamide', '1-(methylsulfanyl)-N-[4-oxo-2-(trifluoromethyl)-4H-chromen-6-yl]cyclopropane-1-carboxamide', 'AKOS034123178', '1-(methylsulfanyl)-N-[4-oxo-2-(trifluoromethyl)-4H-chromen-6-yl]cyclopropane-1-carboxamide', None]	343.048999	3.682050000000002	positive	enamdisc	pluskal_enamine_5009_N7_id
VJYGONDAQTVNBC-UHFFFAOYSA-N	VJYGONDAQTVNBC	CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC(OC)CC1	CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC(OC)CC1	CHEMBL5003467	['CHEMBL5003467', 'AKOS033735376', 'Z2018655997', '4-ethyl-5-(4-methoxypiperidin-1-yl)-N-pyridin-2-yl-1,2,4-triazole-3-carboxamide', '4-ethyl-5-(4-methoxypiperidin-1-yl)-N-(pyridin-2-yl)-4H-1,2,4-triazole-3-carboxamide', 'CHEMBL5003467', '4-ethyl-5-(4-methoxypiperidin-1-yl)-N-(pyridin-2-yl)-4H-1,2,4-triazole-3-carboxamide', None]	330.180424	0.7445699999999997	positive	enamdisc	pluskal_enamine_5009_N7_id
SMHFPQQHVJYORN-UHFFFAOYSA-N	SMHFPQQHVJYORN	Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1	Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1	4-(2-fluoro-3-methylbenzenesulfonyl)morpholine-2-carboxylic acid	['4-(2-fluoro-3-methylbenzenesulfonyl)morpholine-2-carboxylic acid']	303.057672	0.4454999999999995	negative	enamdisc	pluskal_enamine_5009_N7_id
AEWSBDWGLPVTAX-UHFFFAOYSA-N	AEWSBDWGLPVTAX	Cc1ccccc1C1(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)CC1	Cc1ccccc1C1(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)CC1	Z1038479894	['Z1038479894', '1-(2-methylphenyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]cyclopropane-1-carboxamide', 'Z1038479894', '1-(2-methylphenyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]cyclopropane-1-carboxamide', None]	363.194677	2.678490000000001	positive	enamdisc	pluskal_enamine_5009_N8_id
RICCYBOHOZWPMO-GFCCVEGCSA-N	RICCYBOHOZWPMO	O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)C1CSCN1	O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1	Z2827585405	['Z2827585405', '(4S)-N-{2-[2-(trifluoromethyl)-1H-indol-3-yl]ethyl}-1,3-thiazolidine-4-carboxamide', 'Z2827585405', '(4S)-N-{2-[2-(trifluoromethyl)-1H-indol-3-yl]ethyl}-1,3-thiazolidine-4-carboxamide', None]	343.096618	1.97006	both	enamdisc	pluskal_enamine_5009_N8_id
NHALSSPUKREPAM-UHFFFAOYSA-N	NHALSSPUKREPAM	O=C(Cc1ccccc1)NCCC(=O)N1CCOC2CCCCC21	O=C(Cc1ccccc1)NCCC(=O)N1CCOC2CCCCC21	AKOS034418711	['AKOS034418711', 'Z511583564', 'N-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-2-phenylacetamide', 'N-[3-(octahydro-2H-1,4-benzoxazin-4-yl)-3-oxopropyl]-2-phenylacetamide', 'AKOS034418711', 'N-[3-(octahydro-2H-1,4-benzoxazin-4-yl)-3-oxopropyl]-2-phenylacetamide', None]	330.194343	1.8506899999999995	positive	enamdisc	pluskal_enamine_5009_N8_id
GMVIZSYCAAUVIJ-UHFFFAOYSA-N	GMVIZSYCAAUVIJ	CC1(C)CC1C(=O)NCc1nc2c(CCCC2)s1	CC1(C)CC1C(=O)NCc1nc2c(CCCC2)s1	2,2-dimethyl-N-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropane-1-carboxamide	['2,2-dimethyl-N-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropane-1-carboxamide']	264.129634	2.5200700000000005	positive	enamdisc	pluskal_enamine_5009_N8_id
XJKWRSFNHYZZOL-UHFFFAOYSA-N	XJKWRSFNHYZZOL	CC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1	CC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1	AKOS012934742	['AKOS012934742', 'Z1142703145', '4-(4-methylazepan-1-yl)sulfonylthiophene-2-carboxylic acid', '4-[(4-methylazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid', 'AKOS012934742', '4-[(4-methylazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid', None]	303.0599	2.0942800000000004	negative	enamdisc	pluskal_enamine_5009_N8_id
ZYQSASONWBVHRJ-UHFFFAOYSA-N	ZYQSASONWBVHRJ	COc1noc(C(=O)Nc2cn(-c3ccccc3Cl)nc2)c1	COc1noc(C(=O)Nc2cn(-c3ccccc3Cl)nc2)c1	Z1660054734	['Z1660054734', 'N-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-3-methoxy-1,2-oxazole-5-carboxamide', 'Z1660054734', 'N-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-3-methoxy-1,2-oxazole-5-carboxamide', None]	318.051968	1.6868599999999998	both	enamdisc	pluskal_enamine_5009_N8_id
AWOYCFBBMPZISH-UHFFFAOYSA-N	AWOYCFBBMPZISH	CN1CCC(Oc2ccc(CNS(=O)(=O)c3cn4CCCCc4n3)cc2)CC1	CN1CCC(Oc2ccc(CNS(=O)(=O)c3cn4CCCCc4n3)cc2)CC1	Z2043267990	['Z2043267990', 'N-({4-[(1-methylpiperidin-4-yl)oxy]phenyl}methyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-sulfonamide', 'Z2043267990', 'N-({4-[(1-methylpiperidin-4-yl)oxy]phenyl}methyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-sulfonamide', None]	404.188212	1.4910600000000005	positive	enamdisc	pluskal_enamine_5009_N8_id
NRTVFGLUUGOLNX-UHFFFAOYSA-N	NRTVFGLUUGOLNX	Cc1noc(-c2cc(NC(=O)N3CCCC3)c(C)cc2)n1	Cc1noc(-c2cc(NC(=O)N3CCCC3)c(C)cc2)n1	Z596145486	['Z596145486', 'N-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-1-carboxamide', 'Z596145486', 'N-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-1-carboxamide', None]	286.142976	2.11109	positive	enamdisc	pluskal_enamine_5009_N8_id
HETHYTTXDVJAOE-UHFFFAOYSA-N	HETHYTTXDVJAOE	O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1	O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1	Z2449136831	['Z2449136831', 'N-[4-(2,3-dihydro-1H-indole-1-carbonyl)phenyl]-3-(pyrrolidin-3-yl)propanamide', 'Z2449136831', 'N-[4-(2,3-dihydro-1H-indole-1-carbonyl)phenyl]-3-(pyrrolidin-3-yl)propanamide', None]	363.194677	2.34706	both	enamdisc	pluskal_enamine_5009_N9_id
KUYAFUUFQGZGIQ-UHFFFAOYSA-N	KUYAFUUFQGZGIQ	Cc1c(C(=O)O)cc(CNS(=O)(=O)CC2CCCO2)o1	Cc1c(C(=O)O)cc(CNS(=O)(=O)CC2CCCO2)o1	AKOS012550074	['AKOS012550074', 'Z1104877191', '2-methyl-5-[(oxolan-2-ylmethylsulfonylamino)methyl]furan-3-carboxylic acid', '2-methyl-5-{[(oxolan-2-yl)methanesulfonamido]methyl}furan-3-carboxylic acid', 'AKOS012550074', '2-methyl-5-{[(oxolan-2-yl)methanesulfonamido]methyl}furan-3-carboxylic acid', None]	303.077658	0.7204899999999999	negative	enamdisc	pluskal_enamine_5009_N9_id
WCCVCSLWVMZBKW-ZWNOBZJWSA-N	WCCVCSLWVMZBKW	CCc1nnc(C2CC(O)CN2C(=O)c2csc3ccccc23)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2csc3ccccc23)o1	Z1753999064	['Z1753999064', '(3R,5R)-1-(1-benzothiophene-3-carbonyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', 'Z1753999064', '(3R,5R)-1-(1-benzothiophene-3-carbonyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', None]	343.099062	2.2022500000000003	positive	enamdisc	pluskal_enamine_5009_N9_id
XQYWLHDJMFGITJ-UHFFFAOYSA-N	XQYWLHDJMFGITJ	COc1ccc(CC2CCCN(C(=O)C3CCNC(=O)C3)C2)cc1	COc1ccc(CC2CCCN(C(=O)C3CCNC(=O)C3)C2)cc1	AKOS033328049	['AKOS033328049', 'Z1420493215', '4-{3-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl}piperidin-2-one', 'AKOS033328049', '4-{3-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl}piperidin-2-one', None]	330.194343	1.48538	positive	enamdisc	pluskal_enamine_5009_N9_id
WJZXODCLCFQYLF-UHFFFAOYSA-N	WJZXODCLCFQYLF	O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	2229976-16-1	"['2229976-16-1'
 '2-((2-(2,6-Dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)oxy)acetic acid'
 '2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetic acid'
 '2-{[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]oxy}acetic acid'
 'SCHEMBL20242625' 'MFCD32269314' 'GS-9737' 'SY346020' 'G74381'
 'EN300-6748542' 'A1-27675' 'Z3555387454'
 '2-[[2-(2,6-Dioxo-3-piperidyl)-1-oxo-4-isoindolinyl]oxy]acetic Acid']"	318.085186	-0.6608300000000003	both	enamdisc	pluskal_enamine_5009_N9_id
AVZIVPMVJYNZGY-UHFFFAOYSA-N	AVZIVPMVJYNZGY	Cc1nc2c(C(=O)N3CCOCC34CC4)cnn2c(C)c1	Cc1nc2c(C(=O)N3CCOCC34CC4)cnn2c(C)c1	Z2020638520	['Z2020638520', '4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-7-oxa-4-azaspiro[2.5]octane', 'Z2020638520', '4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-7-oxa-4-azaspiro[2.5]octane', None]	286.142976	0.9727999999999996	positive	enamdisc	pluskal_enamine_5009_N9_id
WKJIWNSMDKHCFP-UHFFFAOYSA-N	WKJIWNSMDKHCFP	O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1	O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1	Z1919988460	['Z1919988460', '2-(1-{4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl}piperidin-3-yl)-1lambda6,2-thiazolidine-1,1-dione', 'Z1919988460', '2-(1-{4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl}piperidin-3-yl)-1lambda6,2-thiazolidine-1,1-dione', None]	405.172227	1.33968	positive	enamdisc	pluskal_enamine_5009_N9_id
VLAUICGWADXMTF-UHFFFAOYSA-N	VLAUICGWADXMTF	CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1	CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1	Z1591388106	['Z1591388106', '2-hydroxy-N-(3-methyloxolan-3-yl)-6-(propan-2-yl)pyridine-4-carboxamide', 'Z1591388106', '2-hydroxy-N-(3-methyloxolan-3-yl)-6-(propan-2-yl)pyridine-4-carboxamide', None]	264.147393	2.19757	both	enamdisc	pluskal_enamine_5009_N9_id
JNYKKIFXSCNPJV-UHFFFAOYSA-N	JNYKKIFXSCNPJV	CNC(=O)C1CCN(c2c3cccc(Cl)c3ncc2)CC1	CNC(=O)C1CCN(c2c3cccc(Cl)c3ncc2)CC1	Z2088850736	['Z2088850736', '1-(8-chloroquinolin-4-yl)-N-methylpiperidine-4-carboxamide', 'Z2088850736', '1-(8-chloroquinolin-4-yl)-N-methylpiperidine-4-carboxamide', None]	303.11384	2.04157	positive	enamdisc	pluskal_enamine_5009_N10_id
IJKAOZISDNILQN-UHFFFAOYSA-N	IJKAOZISDNILQN	CN1CCN(c2nccc(C(=O)Nc3c[nH]nc3)c2)CC1	CN1CCN(c2nccc(C(=O)Nc3c[nH]nc3)c2)CC1	Z1083081880	['Z1083081880', '2-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-4-yl)pyridine-4-carboxamide', 'Z1083081880', '2-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-4-yl)pyridine-4-carboxamide', None]	286.154209	-0.0071299999999994	both	enamdisc	pluskal_enamine_5009_N10_id
DURQQGDMDAYFFK-UHFFFAOYSA-N	DURQQGDMDAYFFK	O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1	O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1	Z2788452930	['Z2788452930', '(1r,3r)-3-({[1-(4-fluorophenyl)-1H-pyrazol-5-yl]carbamoyl}amino)cyclobutane-1-carboxylic acid', 'Z2788452930', '(1r,3r)-3-({[1-(4-fluorophenyl)-1H-pyrazol-5-yl]carbamoyl}amino)cyclobutane-1-carboxylic acid', None]	318.112819	1.42548	both	enamdisc	pluskal_enamine_5009_N10_id
OVSYTPZKALMENK-UHFFFAOYSA-N	OVSYTPZKALMENK	Cn1c(=O)c2ccccc2n2c(CN3CCC(C(=O)N4CCCCC4)CC3)nnc12	Cn1c(=O)c2ccccc2n2c(CN3CCC(C(=O)N4CCCCC4)CC3)nnc12	Z98634926	['Z98634926', '4-methyl-1-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one', 'Z98634926', '4-methyl-1-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one', None]	408.227374	2.00825	positive	enamdisc	pluskal_enamine_5009_N10_id
PSYOPYIQGZFYQR-UHFFFAOYSA-N	PSYOPYIQGZFYQR	COC(=O)C1CS(=O)(=O)CCN1C(=O)c1ccc(Cl)cc1	COC(=O)C1CS(=O)(=O)CCN1C(=O)c1ccc(Cl)cc1	Z1688435297	['Z1688435297', 'methyl 4-(4-chlorobenzoyl)-1,1-dioxo-1lambda6-thiomorpholine-3-carboxylate', 'Z1688435297', 'methyl 4-(4-chlorobenzoyl)-1,1-dioxo-1lambda6-thiomorpholine-3-carboxylate', None]	331.028121	0.6974900000000004	missing	enamdisc	pluskal_enamine_5009_N10_id
PWTKRYADSHUKBN-UHFFFAOYSA-N	PWTKRYADSHUKBN	O=C(C1COc2ccccc2C1)N1CCC(C(=O)O)(C(F)(F)F)C1	O=C(C1COc2ccccc2C1)N1CCC(C(=O)O)(C(F)(F)F)C1	AKOS026789559	['AKOS026789559', 'Z1148763102', '1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', 'AKOS026789559', '1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid', None]	343.103143	1.58618	both	enamdisc	pluskal_enamine_5009_N10_id
DKCHXBPTWRTMCF-UHFFFAOYSA-N	DKCHXBPTWRTMCF	CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1	CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1	Z1032471986	['Z1032471986', 'N-(2-tert-butylpyrimidin-5-yl)morpholine-4-carboxamide', 'Z1032471986', 'N-(2-tert-butylpyrimidin-5-yl)morpholine-4-carboxamide', None]	264.158626	1.2028799999999995	both	enamdisc	pluskal_enamine_5009_N10_id
HEAHWXYHATVUGX-UHFFFAOYSA-N	HEAHWXYHATVUGX	COc1cc2c(cc1)OCC(C(=O)NCc1cc(-n3ccnc3)ncc1)C2	COc1cc2c(cc1)OCC(C(=O)NCc1cc(-n3ccnc3)ncc1)C2	AKOS034656892	['AKOS034656892', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide', 'AKOS034656892', 'N-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide', None]	364.153541	0.919149999999999	both	enamdisc	pluskal_enamine_5009_N10_id
YKOZROHRIQTYPL-UHFFFAOYSA-N	YKOZROHRIQTYPL	CCc1nc2ncnn2c(N2CCC(Oc3ccc(Cl)cc3)C2)c1	CCc1nc2ncnn2c(N2CCC(Oc3ccc(Cl)cc3)C2)c1	AKOS033806284	['AKOS033806284', 'Z2218126709', '3-(4-chlorophenoxy)-1-{5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}pyrrolidine', 'AKOS033806284', '3-(4-chlorophenoxy)-1-{5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}pyrrolidine', None]	343.119988	1.88586	both	enamdisc	pluskal_enamine_5009_N11_id
FBEOMFUXNKYIIU-UHFFFAOYSA-N	FBEOMFUXNKYIIU	Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1	Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1	Z2527329650	['Z2527329650', '1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(thiophen-2-yl)propan-2-ol', 'Z2527329650', '1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(thiophen-2-yl)propan-2-ol', None]	303.115381	1.4074699999999998	positive	enamdisc	pluskal_enamine_5009_N11_id
VORGQUGIVROSFX-UHFFFAOYSA-N	VORGQUGIVROSFX	NC(=O)c1ccc(CNC2CCCCC23CCCC3)cc1	NC(=O)c1ccc(CNC2CCCCC23CCCC3)cc1	Z2180060817	['Z2180060817', '4-[({spiro[4.5]decan-6-yl}amino)methyl]benzamide', 'Z2180060817', '4-[({spiro[4.5]decan-6-yl}amino)methyl]benzamide', None]	286.204513	3.2686800000000025	positive	enamdisc	pluskal_enamine_5009_N11_id
VKGLICVNPBBTBH-UHFFFAOYSA-N	VKGLICVNPBBTBH	CN(C(=O)CCc1nc(-c2cccs2)no1)c1ccccc1F	CN(C(=O)CCc1nc(-c2cccs2)no1)c1ccccc1F	Z991607030	['Z991607030', 'N-(2-fluorophenyl)-N-methyl-3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide', 'Z991607030', 'N-(2-fluorophenyl)-N-methyl-3-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide', None]	331.079076	2.717460000000001	positive	enamdisc	pluskal_enamine_5009_N11_id
BBISUSCSPYMMBH-UHFFFAOYSA-N	BBISUSCSPYMMBH	Cc1c(C(=O)Nc2c3c(-c4ccccc4)nn(C)c3n[nH]2)nnn1C(C)C	Cc1c(C(=O)Nc2c3c(-c4ccccc4)nn(C)c3n[nH]2)nnn1C(C)C	Z2221563248	['Z2221563248', '5-methyl-N-{6-methyl-4-phenyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide', 'Z2221563248', '5-methyl-N-{6-methyl-4-phenyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl}-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide', None]	364.176007	1.3980499999999996	both	enamdisc	pluskal_enamine_5009_N11_id
XCEIRHCPJRFAHO-UHFFFAOYSA-N	XCEIRHCPJRFAHO	COc1ncc(C(=O)N2CCN(c3nc(C)cs3)CC2)cc1	COc1ncc(C(=O)N2CCN(c3nc(C)cs3)CC2)cc1	AKOS034264952	['AKOS034264952', 'Z383571612', '(6-Methoxypyridin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone', '1-(6-methoxypyridine-3-carbonyl)-4-(4-methyl-1,3-thiazol-2-yl)piperazine', 'AKOS034264952', '1-(6-methoxypyridine-3-carbonyl)-4-(4-methyl-1,3-thiazol-2-yl)piperazine', None]	318.115047	0.8650799999999998	positive	enamdisc	pluskal_enamine_5009_N11_id
SQUMLTGCUWVMKR-UHFFFAOYSA-N	SQUMLTGCUWVMKR	CCNC(=O)N1CCN(c2nccc(OC)c2)CC1	CCNC(=O)N1CCN(c2nccc(OC)c2)CC1	Z1124408200	['Z1124408200', 'N-ethyl-4-(4-methoxypyridin-2-yl)piperazine-1-carboxamide', 'Z1124408200', 'N-ethyl-4-(4-methoxypyridin-2-yl)piperazine-1-carboxamide', None]	264.158626	0.0986800000000007	positive	enamdisc	pluskal_enamine_5009_N11_id
JAJDVLXNKVTSSN-UHFFFAOYSA-N	JAJDVLXNKVTSSN	O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)c1ccccc1CCC(F)(F)F	O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)c1ccccc1CCC(F)(F)F	Z1528500369	['Z1528500369', 'N-{1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrazol-3-yl}-2-(3,3,3-trifluoropropyl)benzamide', 'Z1528500369', 'N-{1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrazol-3-yl}-2-(3,3,3-trifluoropropyl)benzamide', None]	410.156575	1.9990700000000003	both	enamdisc	pluskal_enamine_5009_N11_id
DAUMLYMRWUDIKD-UHFFFAOYSA-N	DAUMLYMRWUDIKD	Cc1ccc(CC2CCCN2C(=O)NC2CCCc3nc(C)ncc32)cc1	Cc1ccc(CC2CCCN2C(=O)NC2CCCc3nc(C)ncc32)cc1	Z1219440092	['Z1219440092', 'N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide', 'Z1219440092', 'N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide', None]	364.226312	3.613990000000003	positive	enamdisc	pluskal_enamine_5009_N12_id
NLVCAHAHVKFJNK-YHWZYXNKSA-N	NLVCAHAHVKFJNK	COc1cc2c(cc1)OC(CN1CC(O)C(O)C1)C2	COc1cc2c(cc1)OC(CN1C[C@@H](O)[C@@H](O)C1)C2	Z2947261728	['Z2947261728', '(3R,4S)-1-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol', 'Z2947261728', '(3R,4S)-1-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol', None]	265.131408	-0.9434299999999995	positive	enamdisc	pluskal_enamine_5009_N12_id
ZHPGPRJUFPAGNF-UHFFFAOYSA-N	ZHPGPRJUFPAGNF	N#Cc1ncc(NCc2cc(Br)ccc2)cc1	N#Cc1ncc(NCc2cc(Br)ccc2)cc1	5-[(3-Bromophenyl)methylamino]pyridine-2-carbonitrile	['5-[(3-Bromophenyl)methylamino]pyridine-2-carbonitrile', '1549866-68-3', 'DTXSID201196642', 'AKOS018398334', 'Z1348371267', '2-Pyridinecarbonitrile, 5-[[(3-bromophenyl)methyl]amino]-', '5-{[(3-bromophenyl)methyl]amino}pyridine-2-carbonitrile', '5-[(3-Bromophenyl)methylamino]pyridine-2-carbonitrile', '5-{[(3-bromophenyl)methyl]amino}pyridine-2-carbonitrile', None]	287.005809	2.8378500000000004	both	enamdisc	pluskal_enamine_5009_N12_id
NYKVQLUWNKSTHS-UHFFFAOYSA-N	NYKVQLUWNKSTHS	Cc1ccc(-c2nc(C(=O)N3CCCCC3C)cs2)n1C	Cc1ccc(-c2nc(C(=O)N3CCCCC3C)cs2)n1C	AKOS033399067	['AKOS033399067', 'Z1526732097', '1-[2-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazole-4-carbonyl]-2-methylpiperidine', 'AKOS033399067', '1-[2-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazole-4-carbonyl]-2-methylpiperidine', None]	303.140533	2.9821800000000014	positive	enamdisc	pluskal_enamine_5009_N12_id
OOKCEJIGADEJQE-UHFFFAOYSA-N	OOKCEJIGADEJQE	O=S(=O)(c1cocc1)N1CCCC2(C=Cc3ccccc3O2)C1	O=S(=O)(c1cocc1)N1CCCC2(C=Cc3ccccc3O2)C1	Z3009326990	"['Z3009326990', ""1'-(furan-3-sulfonyl)spiro[chromene-2,3'-piperidine]"", 'Z3009326990', ""1'-(furan-3-sulfonyl)spiro[chromene-2,3'-piperidine]"", None]"	331.087829	2.28357	positive	enamdisc	pluskal_enamine_5009_N12_id
HJJYSMRNBVZLLG-UHFFFAOYSA-N	HJJYSMRNBVZLLG	CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1	CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1	Z384155470	['Z384155470', '1-acetyl-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide', 'Z384155470', '1-acetyl-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide', None]	343.135448	2.500180000000001	both	enamdisc	pluskal_enamine_5009_N12_id
LFVXTIRDFIBJJE-UHFFFAOYSA-N	LFVXTIRDFIBJJE	Cc1ccccc1C1(C(=O)NC2CCCN(c3ccccc3F)C2=O)CCOCC1	Cc1ccccc1C1(C(=O)NC2CCCN(c3ccccc3F)C2=O)CCOCC1	Z1538782643	['Z1538782643', 'N-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-4-(2-methylphenyl)oxane-4-carboxamide', 'Z1538782643', 'N-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-4-(2-methylphenyl)oxane-4-carboxamide', None]	410.200571	3.004090000000001	positive	enamdisc	pluskal_enamine_5009_N12_id
HXSNWKNAGKOMQH-UHFFFAOYSA-N	HXSNWKNAGKOMQH	CCCn1cc(C(=O)N2CCCC(Cc3nccs3)C2)cn1	CCCn1cc(C(=O)N2CCCC(Cc3nccs3)C2)cn1	CHEMBL3450352	['CHEMBL3450352', 'AKOS030309206', 'Z2931963132', '1-(1-propyl-1H-pyrazole-4-carbonyl)-3-[(1,3-thiazol-2-yl)methyl]piperidine', 'CHEMBL3450352', '1-(1-propyl-1H-pyrazole-4-carbonyl)-3-[(1,3-thiazol-2-yl)methyl]piperidine', None]	318.151432	2.735080000000001	positive	enamdisc	pluskal_enamine_5009_N12_id
RRNWVMSIYAHGMF-UHFFFAOYSA-N	RRNWVMSIYAHGMF	CCCOc1cn(-c2ccccc2)nc1C(=O)NC1CCN(c2nccs2)CC1	CCCOc1cn(-c2ccccc2)nc1C(=O)NC1CCN(c2nccs2)CC1	Z1985561891	['Z1985561891', '1-phenyl-4-propoxy-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1H-pyrazole-3-carboxamide', 'Z1985561891', '1-phenyl-4-propoxy-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1H-pyrazole-3-carboxamide', None]	411.172896	2.42866	positive	enamdisc	pluskal_enamine_5009_N13_id
QDQILUNNFZTMFX-UHFFFAOYSA-N	QDQILUNNFZTMFX	Cc1n[nH]c(=O)c(C(=O)NCC2CCCC2O)c1C	Cc1n[nH]c(=O)c(C(=O)NCC2CCCC2O)c1C	AKOS015176791	['AKOS015176791', 'Z1268474364', 'N-[(2-hydroxycyclopentyl)methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide', 'N-[(2-hydroxycyclopentyl)methyl]-5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxamide', 'AKOS015176791', 'N-[(2-hydroxycyclopentyl)methyl]-5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxamide', None]	265.142641	1.0132999999999996	positive	enamdisc	pluskal_enamine_5009_N13_id
HKNOBGIJHCBLJW-UHFFFAOYSA-N	HKNOBGIJHCBLJW	Cc1cc(C)c(C(=O)N2CC3CC2C3c2c(C(N)=O)nco2)s1	Cc1cc(C)c(C(=O)N2CC3CC2C3c2c(C(N)=O)nco2)s1	Z3416857672	['Z3416857672', '5-[2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.1.1]hexan-5-yl]-1,3-oxazole-4-carboxamide', 'Z3416857672', '5-[2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.1.1]hexan-5-yl]-1,3-oxazole-4-carboxamide', None]	331.099062	1.80639	positive	enamdisc	pluskal_enamine_5009_N13_id
XPCYXHUVMINPLU-UHFFFAOYSA-N	XPCYXHUVMINPLU	Cc1c(C(=O)O)cc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1	Cc1c(C(=O)O)cc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1	AKOS033351213	['AKOS033351213', 'Z1143323092', '2-methyl-5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-amido]benzoic acid', 'AKOS033351213', '2-methyl-5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-amido]benzoic acid', None]	318.157957	1.6461899999999998	both	enamdisc	pluskal_enamine_5009_N13_id
NFBMPVAJJRDNNV-UHFFFAOYSA-N	NFBMPVAJJRDNNV	CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1	CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1	Z3294808440	['Z3294808440', '3-ethyl-N-(1-oxo-1lambda6-thiolan-1-ylidene)benzene-1-sulfonamide', 'Z3294808440', '3-ethyl-N-(1-oxo-1lambda6-thiolan-1-ylidene)benzene-1-sulfonamide', None]	287.064985	2.0367800000000003	positive	enamdisc	pluskal_enamine_5009_N13_id
FRBSAFKMFKMZIC-UHFFFAOYSA-N	FRBSAFKMFKMZIC	Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1	Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1	AKOS034087557	"['AKOS034087557' 'Z2945948375'
 'N-[4-(dimethylcarbamoyl)phenyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide']"	343.16444	1.55648	positive	enamdisc	pluskal_enamine_5009_N13_id
UURNLUWQCIBFPS-UHFFFAOYSA-N	UURNLUWQCIBFPS	CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1	CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1	AKOS033757464	['AKOS033757464', 'Z2077438544', '1-hydroxy-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide', '1-hydroxy-N-{[3-methanesulfonyl-5-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide', 'AKOS033757464', '1-hydroxy-N-{[3-methanesulfonyl-5-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide', None]	365.090864	1.8127699999999995	both	enamdisc	pluskal_enamine_5009_N13_id
PYSKENNTQNUJPI-UHFFFAOYSA-N	PYSKENNTQNUJPI	CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1	CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1	Z4617262332	['Z4617262332', 'N-[1-(4-fluorophenyl)ethyl]-3-methyl-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-b]pyridine-7-carboxamide', 'Z4617262332', 'N-[1-(4-fluorophenyl)ethyl]-3-methyl-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-b]pyridine-7-carboxamide', None]	303.149538	1.2407700000000002	both	enamdisc	pluskal_enamine_5009_N13_id
MGWCUAOWSLZLFU-UHFFFAOYSA-N	MGWCUAOWSLZLFU	Cc1c(C(=O)N2CCN(CC(C)O)CC2)c2ccccc2n(C)c1=O	Cc1c(C(=O)N2CCN(CC(C)O)CC2)c2ccccc2n(C)c1=O	AKOS034090431	['AKOS034090431', 'Z2953034175', '4-[4-(2-Hydroxypropyl)piperazine-1-carbonyl]-1,3-dimethylquinolin-2-one', '4-[4-(2-hydroxypropyl)piperazine-1-carbonyl]-1,3-dimethyl-1,2-dihydroquinolin-2-one', 'AKOS034090431', '4-[4-(2-hydroxypropyl)piperazine-1-carbonyl]-1,3-dimethyl-1,2-dihydroquinolin-2-one', None]	343.189592	1.34757	positive	enamdisc	pluskal_enamine_5009_N14_id
DMRKGOSABCITBH-HPNRGHHYSA-N	DMRKGOSABCITBH	Cc1nc(C(=O)N2C(C(=O)N(C)C)CC3OCCC32)ccc1	Cc1nc(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)ccc1	CHEMBL4921025	['CHEMBL4921025', 'Z3043655001', '(3aS,6aS)-N,N-dimethyl-4-(6-methylpyridine-2-carbonyl)-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide', 'CHEMBL4921025', '(3aS,6aS)-N,N-dimethyl-4-(6-methylpyridine-2-carbonyl)-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide', None]	303.158292	0.7408000000000001	positive	enamdisc	pluskal_enamine_5009_N14_id
FSMMIQALMQCNAX-UHFFFAOYSA-N	FSMMIQALMQCNAX	COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2	COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2	Z2755364226	['Z2755364226', '5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)carbamoyl]-3-methylfuran-2-carboxylic acid', 'Z2755364226', '5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)carbamoyl]-3-methylfuran-2-carboxylic acid', None]	331.105587	0.8846599999999998	both	enamdisc	pluskal_enamine_5009_N14_id
HOLOTUISZHKMIA-AOOOYVTPSA-N	HOLOTUISZHKMIA	Cc1c(C)nc(N2CC(C)N(CCO)C(C)C2)nn1	Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1	Z2274014231	['Z2274014231', '2-[(2R,6S)-4-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,6-dimethylpiperazin-1-yl]ethan-1-ol', 'Z2274014231', '2-[(2R,6S)-4-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,6-dimethylpiperazin-1-yl]ethan-1-ol', None]	265.19026	-0.1102899999999991	positive	enamdisc	pluskal_enamine_5009_N14_id
RESVQGLRNJVOKN-UHFFFAOYSA-N	RESVQGLRNJVOKN	Cc1c(CNC(=O)N2CCC(CS(N)(=O)=O)CC2)c2ccccc2o1	Cc1c(CNC(=O)N2CCC(CS(N)(=O)=O)CC2)c2ccccc2o1	AKOS033724822	"['AKOS033724822' 'Z2000181560'
 'N-[(2-methyl-1-benzofuran-3-yl)methyl]-4-(sulfamoylmethyl)piperidine-1-carboxamide']"	365.140927	1.413480000000001	both	enamdisc	pluskal_enamine_5009_N14_id
JIEWXJRLHDPJCD-UHFFFAOYSA-N	JIEWXJRLHDPJCD	COC(C)CS(=O)(=O)Nc1cc(C)c(C(=O)O)cc1	COC(C)CS(=O)(=O)Nc1cc(C)c(C(=O)O)cc1	AKOS033662984	['AKOS033662984', '4-(2-Methoxypropylsulfonylamino)-2-methylbenzoic acid', 'Z1914226926', '4-(2-methoxypropanesulfonamido)-2-methylbenzoic acid', 'AKOS033662984', '4-(2-methoxypropanesulfonamido)-2-methylbenzoic acid', None]	287.082744	0.9797899999999996	negative	enamdisc	pluskal_enamine_5009_N14_id
LRKDSUYHFOIPRC-UHFFFAOYSA-N	LRKDSUYHFOIPRC	O=C(c1c(C(F)(F)F)n(C2CC2)nn1)N1Cc2ccccc2C(c2ccccc2)C1	O=C(c1c(C(F)(F)F)n(C2CC2)nn1)N1Cc2ccccc2C(c2ccccc2)C1	Z1302594123	['Z1302594123', '2-[1-cyclopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carbonyl]-4-phenyl-1,2,3,4-tetrahydroisoquinoline', 'Z1302594123', '2-[1-cyclopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carbonyl]-4-phenyl-1,2,3,4-tetrahydroisoquinoline', None]	412.151096	4.146150000000003	positive	enamdisc	pluskal_enamine_5009_N14_id
RVHAJWLPTLMBGV-UHFFFAOYSA-N	RVHAJWLPTLMBGV	O=C(NC1(CO)CCOCC1)c1cc(N2CCCC2=O)ccc1	O=C(NC1(CO)CCOCC1)c1cc(N2CCCC2=O)ccc1	Z1624184491	['Z1624184491', 'N-[4-(hydroxymethyl)oxan-4-yl]-3-(2-oxopyrrolidin-1-yl)benzamide', 'Z1624184491', 'N-[4-(hydroxymethyl)oxan-4-yl]-3-(2-oxopyrrolidin-1-yl)benzamide', None]	318.157957	0.6493799999999994	both	enamdisc	pluskal_enamine_5009_N14_id
KIEDPYHJSPUMRJ-UHFFFAOYSA-N	KIEDPYHJSPUMRJ	Cc1ccc(CN2CC(C(=O)N3CCNC(=O)C3(C)C)CC2=O)cc1	Cc1ccc(CN2CC(C(=O)N3CCNC(=O)C3(C)C)CC2=O)cc1	Z1171573859	['Z1171573859', '3,3-dimethyl-4-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl}piperazin-2-one', 'Z1171573859', '3,3-dimethyl-4-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl}piperazin-2-one', None]	343.189592	0.9710999999999992	both	enamdisc	pluskal_enamine_5009_N15_id
FRIKSIASRLLXOJ-UHFFFAOYSA-N	FRIKSIASRLLXOJ	Cn1cc(S(=O)(=O)NCC2(C(=O)O)CCCC2)cn1	Cn1cc(S(=O)(=O)NCC2(C(=O)O)CCCC2)cn1	Z1495980980	['Z1495980980', '1-[(1-methyl-1H-pyrazole-4-sulfonamido)methyl]cyclopentane-1-carboxylic acid', 'Z1495980980', '1-[(1-methyl-1H-pyrazole-4-sulfonamido)methyl]cyclopentane-1-carboxylic acid', None]	287.093977	0.2353899999999995	negative	enamdisc	pluskal_enamine_5009_N15_id
CSFPBCXDIZFLKV-UHFFFAOYSA-N	CSFPBCXDIZFLKV	Cc1cc(C(=O)NC2CCC(=O)NC2=O)nn1C1CCCCC1	Cc1cc(C(=O)NC2CCC(=O)NC2=O)nn1C1CCCCC1	Z1602462006	['Z1602462006', '1-cyclohexyl-N-(2,6-dioxopiperidin-3-yl)-5-methyl-1H-pyrazole-3-carboxamide', 'Z1602462006', '1-cyclohexyl-N-(2,6-dioxopiperidin-3-yl)-5-methyl-1H-pyrazole-3-carboxamide', None]	318.169191	1.1222999999999992	positive	enamdisc	pluskal_enamine_5009_N15_id
YZELNXGRLIQYQN-UHFFFAOYSA-N	YZELNXGRLIQYQN	O=C(c1ncnc(C(F)F)c1)N1CCC2(C1)OCc1ccccc12	O=C(c1ncnc(C(F)F)c1)N1CCC2(C1)OCc1ccccc12	AKOS034095170	"['AKOS034095170', 'Z2958522123', ""[6-(difluoromethyl)pyrimidin-4-yl]-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone"", ""1'-[6-(difluoromethyl)pyrimidine-4-carbonyl]-3H-spiro[2-benzofuran-1,3'-pyrrolidine]"", 'AKOS034095170', ""1'-[6-(difluoromethyl)pyrimidine-4-carbonyl]-3H-spiro[2-benzofuran-1,3'-pyrrolidine]"", None]"	331.113233	2.4669600000000003	positive	enamdisc	pluskal_enamine_5009_N15_id
UBRUNORDHYGKKT-UHFFFAOYSA-N	UBRUNORDHYGKKT	CCOC(=O)Cn1cnc2c(ccc(Cl)c2)c1=O	CCOC(=O)Cn1cnc2c(ccc(Cl)c2)c1=O	Z166570876	['Z166570876', 'ethyl 2-(7-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)acetate', 'Z166570876', 'ethyl 2-(7-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)acetate', None]	266.04582	2.08447	positive	enamdisc	pluskal_enamine_5009_N15_id
MBHNEWFUFVHDJH-UHFFFAOYSA-N	MBHNEWFUFVHDJH	O=C(N1CCc2c(C1)c(C(F)(F)F)n[nH]2)C1(c2ccc(Br)cc2)CC1	O=C(N1CCc2c(C1)c(C(F)(F)F)n[nH]2)C1(c2ccc(Br)cc2)CC1	Z1171591911	['Z1171591911', '5-[1-(4-bromophenyl)cyclopropanecarbonyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine', 'Z1171591911', '5-[1-(4-bromophenyl)cyclopropanecarbonyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine', None]	413.035059	3.5886600000000017	negative	enamdisc	pluskal_enamine_5009_N15_id
AUKJMBRCIPVLCJ-UHFFFAOYSA-N	AUKJMBRCIPVLCJ	CC1(C)CCC(NC(=O)N2CCN(c3ncccn3)CC2)C1	CC1(C)CCC(NC(=O)N2CCN(c3ncccn3)CC2)C1	Z1564935392	['Z1564935392', 'N-(3,3-dimethylcyclopentyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide', 'Z1564935392', 'N-(3,3-dimethylcyclopentyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide', None]	303.20591	1.5062899999999997	positive	enamdisc	pluskal_enamine_5009_N15_id
MGSBWHYWWKYDRM-UHFFFAOYSA-N	MGSBWHYWWKYDRM	NC(=O)c1c(F)ccc(NC(=O)N2CCOCC2C2CCCCC2O)c1	NC(=O)c1c(F)ccc(NC(=O)N2CCOCC2C2CCCCC2O)c1	Z2053543976	['Z2053543976', 'N-(3-carbamoyl-4-fluorophenyl)-3-(2-hydroxycyclohexyl)morpholine-4-carboxamide', 'Z2053543976', 'N-(3-carbamoyl-4-fluorophenyl)-3-(2-hydroxycyclohexyl)morpholine-4-carboxamide', None]	365.175084	1.2730799999999995	both	enamdisc	pluskal_enamine_5009_N15_id
SERYKCTWJZDENP-UHFFFAOYSA-N	SERYKCTWJZDENP	CC(=O)N1CCCC(C(=O)Nc2nccc(C(=O)N(C)C)c2)C1	CC(=O)N1CCCC(C(=O)Nc2nccc(C(=O)N(C)C)c2)C1	Z1502712371	['Z1502712371', '2-(1-acetylpiperidine-3-amido)-N,N-dimethylpyridine-4-carboxamide', 'Z1502712371', '2-(1-acetylpiperidine-3-amido)-N,N-dimethylpyridine-4-carboxamide', None]	318.169191	0.5450800000000007	both	enamdisc	pluskal_enamine_5009_N16_id
GQSXZYGCFHOBOP-UHFFFAOYSA-N	GQSXZYGCFHOBOP	COc1nscc1CN(C)c1nccc(CO)n1	COc1nscc1CN(C)c1nccc(CO)n1	Z2886174376	['Z2886174376', '[2-[(3-Methoxy-1,2-thiazol-4-yl)methyl-methylamino]pyrimidin-4-yl]methanol', '(2-{[(3-methoxy-1,2-thiazol-4-yl)methyl](methyl)amino}pyrimidin-4-yl)methanol', 'Z2886174376', '(2-{[(3-methoxy-1,2-thiazol-4-yl)methyl](methyl)amino}pyrimidin-4-yl)methanol', None]	266.083747	0.1179600000000001	positive	enamdisc	pluskal_enamine_5009_N16_id
CPMNNFFSPADARH-UHFFFAOYSA-N	CPMNNFFSPADARH	Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1nc(N(C)C)ccc1	Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1nc(N(C)C)ccc1	Z1514585484	['Z1514585484', 'N-{[6-(dimethylamino)pyridin-2-yl]methyl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-3-phenylpropanamide', 'Z1514585484', 'N-{[6-(dimethylamino)pyridin-2-yl]methyl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-3-phenylpropanamide', None]	365.196408	0.99798	both	enamdisc	pluskal_enamine_5009_N16_id
RCWFOYRNOZFCCP-UHFFFAOYSA-N	RCWFOYRNOZFCCP	O=C(NCC1(C(=O)O)CCC1)c1cc(C(F)(F)F)nn1C1CC1	O=C(NCC1(C(=O)O)CCC1)c1cc(C(F)(F)F)nn1C1CC1	Z3773844048	['Z3773844048', '1-({[1-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}methyl)cyclobutane-1-carboxylic acid', 'Z3773844048', '1-({[1-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}methyl)cyclobutane-1-carboxylic acid', None]	331.114376	2.11208	negative	enamdisc	pluskal_enamine_5009_N16_id
VHXMGVBOJMUFCK-UHFFFAOYSA-N	VHXMGVBOJMUFCK	COc1c(OC)cc(C(=O)N2CCCC2c2c(C)[nH]nc2C)c(C)c1	COc1c(OC)cc(C(=O)N2CCCC2c2c(C)[nH]nc2C)c(C)c1	Z1550921810	['Z1550921810', '4-[1-(4,5-dimethoxy-2-methylbenzoyl)pyrrolidin-2-yl]-3,5-dimethyl-1H-pyrazole', 'Z1550921810', '4-[1-(4,5-dimethoxy-2-methylbenzoyl)pyrrolidin-2-yl]-3,5-dimethyl-1H-pyrazole', None]	343.189592	2.1310899999999995	positive	enamdisc	pluskal_enamine_5009_N16_id
VREZBJNJVPVMCP-UHFFFAOYSA-N	VREZBJNJVPVMCP	CNC(=O)C1CN(Cc2nc(-c3ccccc3)cs2)C1	CNC(=O)C1CN(Cc2nc(-c3ccccc3)cs2)C1	CHEMBL4982479	"['CHEMBL4982479' 'AKOS033754679' 'Z2063092846'
 'N-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]azetidine-3-carboxamide']"	287.109233	1.5531699999999995	positive	enamdisc	pluskal_enamine_5009_N16_id
RHOPRWPHWZGARZ-UHFFFAOYSA-N	RHOPRWPHWZGARZ	CC(c1ccccc1Cl)N1CCN(c2c([N+](=O)[O-])cc3c(=O)[nH]cnc3c2)CC1	CC(c1ccccc1Cl)N1CCN(c2c([N+](=O)[O-])cc3c(=O)[nH]cnc3c2)CC1	Z319099152	['Z319099152', '7-{4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl}-6-nitro-3,4-dihydroquinazolin-4-one', 'Z319099152', '7-{4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl}-6-nitro-3,4-dihydroquinazolin-4-one', None]	413.125467	3.023440000000001	both	enamdisc	pluskal_enamine_5009_N16_id
RJWKTISGFKLLAD-UHFFFAOYSA-N	RJWKTISGFKLLAD	NC1CCc2nnc(-c3ccccc3F)n2C1	NC1CCc2nnc(-c3ccccc3F)n2C1	EN300-2010014	"['EN300-2010014'
 '3-(2-fluorophenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine'
 '1557295-24-5' '2230799-32-1'
 '3-(2-fluorophenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine dihydrochloride'
 '3-(2-Fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine dihydrochloride'
 '3-(2-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine;dihydrochloride'
 'starbld0016109' 'EN300-2010141' 'Z3286040844']"	232.112425	0.9229699999999996	positive	enamdisc	pluskal_enamine_5009_N16_id
QJLAVVZUSQZACR-UHFFFAOYSA-N	QJLAVVZUSQZACR	O=C(CCc1nc(C2CCCC2)no1)N1CCC(n2cccn2)CC1	O=C(CCc1nc(C2CCCC2)no1)N1CCC(n2cccn2)CC1	AKOS033333491	['AKOS033333491', 'Z1426443744', '3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-1-[4-(1H-pyrazol-1-yl)piperidin-1-yl]propan-1-one', 'AKOS033333491', '3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-1-[4-(1H-pyrazol-1-yl)piperidin-1-yl]propan-1-one', None]	343.200825	2.610580000000001	positive	enamdisc	pluskal_enamine_5009_N17_id
HOYSMQQDRZNXDH-UHFFFAOYSA-N	HOYSMQQDRZNXDH	Cc1c(C2CCN(C(=O)Nc3cccc(-c4nn(C)cn4)c3)CC2)cn[nH]1	Cc1c(C2CCN(C(=O)Nc3cccc(-c4nn(C)cn4)c3)CC2)cn[nH]1	Z2057246098	['Z2057246098', 'N-[3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(3-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide', 'Z2057246098', 'N-[3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(3-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide', None]	365.196408	2.05507	both	enamdisc	pluskal_enamine_5009_N17_id
TYCVNHZCZOZDQQ-UHFFFAOYSA-N	TYCVNHZCZOZDQQ	COc1nsc(CN(C)c2nccc(CO)n2)c1	COc1nsc(CN(C)c2nccc(CO)n2)c1	(2-{[(3-methoxy-1,2-thiazol-5-yl)methyl](methyl)amino}pyrimidin-4-yl)methanol	['(2-{[(3-methoxy-1,2-thiazol-5-yl)methyl](methyl)amino}pyrimidin-4-yl)methanol']	266.083747	0.1179599999999996	positive	enamdisc	pluskal_enamine_5009_N17_id
BLMUATQMFPFCSP-UHFFFAOYSA-N	BLMUATQMFPFCSP	Cn1cc(C2=CCCN(S(=O)(=O)c3ccccn3)C2)cn1	Cn1cc(C2=CCCN(S(=O)(=O)c3ccccn3)C2)cn1	Z3009187360	['Z3009187360', '2-[[5-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine', '2-{[5-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]sulfonyl}pyridine', 'Z3009187360', '2-{[5-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]sulfonyl}pyridine', None]	304.099397	1.13038	positive	enamdisc	pluskal_enamine_5009_N17_id
XRUGYPMDAICHOY-UHFFFAOYSA-N	XRUGYPMDAICHOY	O=C(c1cnns1)N1CCCC1CCc1ccccc1	O=C(c1cnns1)N1CCCC1CCc1ccccc1	AKOS034552487	['AKOS034552487', 'Z737557968', '[2-(2-Phenylethyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone', '5-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,2,3-thiadiazole', 'AKOS034552487', '5-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,2,3-thiadiazole', None]	287.109233	2.666080000000001	missing	enamdisc	pluskal_enamine_5009_N17_id
QCDRTZORFWDSRD-UHFFFAOYSA-N	QCDRTZORFWDSRD	COC(=O)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cnccc2)cc1	COC(=O)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cnccc2)cc1	AKOS007112149	['AKOS007112149', 'Z511773648', 'methyl N-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]carbamate', 'methyl N-{4-[1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-amido]phenyl}carbamate', 'AKOS007112149', 'methyl N-{4-[1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-amido]phenyl}carbamate', None]	413.148789	2.978940000000001	both	enamdisc	pluskal_enamine_5009_N17_id
DPXHHBFHTRRXNO-UHFFFAOYSA-N	DPXHHBFHTRRXNO	N#CC1CCC(N2CCN(C(=O)COc3ccc(F)cc3)CC2)C1	N#CC1CCC(N2CCN(C(=O)COc3ccc(F)cc3)CC2)C1	AKOS033806360	['AKOS033806360', '3-{4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl}cyclopentane-1-carbonitrile', 'AKOS033806360', '3-{4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl}cyclopentane-1-carbonitrile', None]	331.169605	1.57857	positive	enamdisc	pluskal_enamine_5009_N17_id
LOPQYCVANCYIRY-UHFFFAOYSA-N	LOPQYCVANCYIRY	CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1	CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1	AKOS033384582	['AKOS033384582', 'Z1506514630', 'N-[5-(propan-2-yl)-1,2-oxazol-3-yl]-4-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide', 'AKOS033384582', 'N-[5-(propan-2-yl)-1,2-oxazol-3-yl]-4-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide', None]	318.180424	1.89828	both	enamdisc	pluskal_enamine_5009_N17_id
AQXXEIJDUCONNH-UHFFFAOYSA-N	AQXXEIJDUCONNH	COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1	COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1	Z1603318494	['Z1603318494', '3-(3-methoxyphenyl)-3-[(5-methyl-1,3-oxazol-4-yl)formamido]propanoic acid', 'Z1603318494', '3-(3-methoxyphenyl)-3-[(5-methyl-1,3-oxazol-4-yl)formamido]propanoic acid', None]	304.105922	1.31088	both	enamdisc	pluskal_enamine_5009_N18_id
JOYJJDJCOROXJD-UHFFFAOYSA-N	JOYJJDJCOROXJD	CN(C)C(=O)Cn1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n1	CN(C)C(=O)Cn1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n1	Z997554402	['Z997554402', 'N-{1-[(dimethylcarbamoyl)methyl]-1H-pyrazol-3-yl}-1,5-diphenyl-1H-pyrazole-3-carboxamide', 'Z997554402', 'N-{1-[(dimethylcarbamoyl)methyl]-1H-pyrazol-3-yl}-1,5-diphenyl-1H-pyrazole-3-carboxamide', None]	414.180424	2.070949999999999	positive	enamdisc	pluskal_enamine_5009_N18_id
HYBMLVIUWGLNFM-UHFFFAOYSA-N	HYBMLVIUWGLNFM	O=C(NCCc1cc(Cl)ccc1)NCC1CCC1	O=C(NCCc1cc(Cl)ccc1)NCC1CCC1	Z402532438	['Z402532438', '1-[2-(3-chlorophenyl)ethyl]-3-(cyclobutylmethyl)urea', 'Z402532438', '1-[2-(3-chlorophenyl)ethyl]-3-(cyclobutylmethyl)urea', None]	266.118591	2.927090000000001	both	enamdisc	pluskal_enamine_5009_N18_id
HZQGKTXBALVUAD-UHFFFAOYSA-N	HZQGKTXBALVUAD	CC1(C)CC(NCc2c3CCCCn3c(C(F)(F)F)n2)CCO1	CC1(C)CC(NCc2c3CCCCn3c(C(F)(F)F)n2)CCO1	AKOS034031792	['AKOS034031792', '2,2-dimethyl-N-{[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridin-1-yl]methyl}oxan-4-amine', 'AKOS034031792', '2,2-dimethyl-N-{[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridin-1-yl]methyl}oxan-4-amine', None]	331.187147	3.1212700000000018	positive	enamdisc	pluskal_enamine_5009_N18_id
IYGMTNYGBHJYOC-UHFFFAOYSA-N	IYGMTNYGBHJYOC	CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1	CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1	Z1602742184	['Z1602742184', 'N-[2-(2-benzylmorpholin-4-yl)-2-oxoethyl]-2,2-dimethylpropanamide', 'Z1602742184', 'N-[2-(2-benzylmorpholin-4-yl)-2-oxoethyl]-2,2-dimethylpropanamide', None]	318.194343	1.56409	positive	enamdisc	pluskal_enamine_5009_N18_id
ZXXHDQMDILKKHK-UHFFFAOYSA-N	ZXXHDQMDILKKHK	CCNc1nc(-c2cc3c(cc2)N(C)C(=O)C3)c(C)s1	CCNc1nc(-c2cc3c(cc2)N(C)C(=O)C3)c(C)s1	Z1513816652	['Z1513816652', '5-[2-(ethylamino)-5-methyl-1,3-thiazol-4-yl]-1-methyl-2,3-dihydro-1H-indol-2-one', 'Z1513816652', '5-[2-(ethylamino)-5-methyl-1,3-thiazol-4-yl]-1-methyl-2,3-dihydro-1H-indol-2-one', None]	287.109233	1.81856	positive	enamdisc	pluskal_enamine_5009_N18_id
TVXOITXNEXALJY-UHFFFAOYSA-N	TVXOITXNEXALJY	CCOc1c(NC(=O)N2CCn3nc(C(C)(C)C)cc3C2)cccn1	CCOc1c(NC(=O)N2CCn3nc(C(C)(C)C)cc3C2)cccn1	AKOS034087782	['AKOS034087782', 'Z2947101916', '2-tert-butyl-N-(2-ethoxypyridin-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide', 'AKOS034087782', '2-tert-butyl-N-(2-ethoxypyridin-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide', None]	343.200825	2.069559999999999	positive	enamdisc	pluskal_enamine_5009_N18_id
WWOJMYLXSLFTSY-UHFFFAOYSA-N	WWOJMYLXSLFTSY	COc1ccccc1C(CNC(=O)N1CCC(F)(CO)C1)N1CCCC1	COc1ccccc1C(CNC(=O)N1CCC(F)(CO)C1)N1CCCC1	AKOS031707933	['AKOS031707933', 'Z2018983723', '3-fluoro-3-(hydroxymethyl)-N-[2-(2-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide', 'AKOS031707933', '3-fluoro-3-(hydroxymethyl)-N-[2-(2-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide', None]	365.21147	1.43088	both	enamdisc	pluskal_enamine_5009_N18_id
RZRUWDVDIKFNFZ-UHFFFAOYSA-N	RZRUWDVDIKFNFZ	Cc1nn(CC2CCCN(C(=O)NC(C)c3c[nH]nc3)C2)c(C)n1	Cc1nn(CC2CCCN(C(=O)NC(C)c3c[nH]nc3)C2)c(C)n1	Z1523512578	['Z1523512578', '3-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)methyl]-N-[1-(1H-pyrazol-4-yl)ethyl]piperidine-1-carboxamide', 'Z1523512578', '3-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)methyl]-N-[1-(1H-pyrazol-4-yl)ethyl]piperidine-1-carboxamide', None]	331.212058	1.6367099999999997	both	enamdisc	pluskal_enamine_5009_N19_id
NABJKHIRACHHJX-UHFFFAOYSA-N	NABJKHIRACHHJX	Cc1nn2CC(NC(=O)Nc3cc(OCC(C)C)ccc3)CCc2n1	Cc1nn2CC(NC(=O)Nc3cc(OCC(C)C)ccc3)CCc2n1	Z1055044854	['Z1055044854', '3-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-1-[3-(2-methylpropoxy)phenyl]urea', 'Z1055044854', '3-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-1-[3-(2-methylpropoxy)phenyl]urea', None]	343.200825	1.8053799999999995	both	enamdisc	pluskal_enamine_5009_N19_id
UHEMFAPPCAIENN-UHFFFAOYSA-N	UHEMFAPPCAIENN	COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1	COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1	AKOS026137795	['AKOS026137795', 'Z1603599470', '2-(4-methoxyphenyl)-2-[2-(5-methyl-1,2-oxazol-3-yl)acetamido]acetic acid', 'AKOS026137795', '2-(4-methoxyphenyl)-2-[2-(5-methyl-1,2-oxazol-3-yl)acetamido]acetic acid', None]	304.105922	0.8496799999999998	both	enamdisc	pluskal_enamine_5009_N19_id
KDQDIJFXNDVOGT-UHFFFAOYSA-N	KDQDIJFXNDVOGT	CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1	CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1	AKOS033492569	['AKOS033492569', 'Z1640855001', '4-(2-benzyl-3-methylbutanoyl)-N-methylmorpholine-2-carboxamide', 'AKOS033492569', '4-(2-benzyl-3-methylbutanoyl)-N-methylmorpholine-2-carboxamide', None]	318.194343	1.41999	positive	enamdisc	pluskal_enamine_5009_N19_id
JGDXMOJFVSDSID-UHFFFAOYSA-N	JGDXMOJFVSDSID	Cc1c(NC(=O)c2cnc3CCCn23)ccc(NC(=O)c2nn(C)c3ccccc23)c1	Cc1c(NC(=O)c2cnc3CCCn23)ccc(NC(=O)c2nn(C)c3ccccc23)c1	Z4262359633	['Z4262359633', '1-methyl-N-(3-methyl-4-{5H,6H,7H-pyrrolo[1,2-a]imidazole-3-amido}phenyl)-1H-indazole-3-carboxamide', 'Z4262359633', '1-methyl-N-(3-methyl-4-{5H,6H,7H-pyrrolo[1,2-a]imidazole-3-amido}phenyl)-1H-indazole-3-carboxamide', None]	414.180424	2.120539999999999	positive	enamdisc	pluskal_enamine_5009_N19_id
FXOAFYFRABDSQP-UHFFFAOYSA-N	FXOAFYFRABDSQP	CCCC1(CO)CCCN1C(=O)C(C)n1cncn1	CCCC1(CO)CCCN1C(=O)C(C)n1cncn1	Z1886834520	['Z1886834520', '1-[2-(Hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one', '1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)propan-1-one', 'Z1886834520', '1-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)propan-1-one', None]	266.174276	0.9927	positive	enamdisc	pluskal_enamine_5009_N19_id
NOZXAKFBJMVLTM-UHFFFAOYSA-N	NOZXAKFBJMVLTM	CCc1cc(N2CCC(C(=O)N3CCCC3)CC2)nc(-c2ccccn2)n1	CCc1cc(N2CCC(C(=O)N3CCCC3)CC2)nc(-c2ccccn2)n1	Z1168171724	['Z1168171724', '4-ethyl-2-(pyridin-2-yl)-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine', 'Z1168171724', '4-ethyl-2-(pyridin-2-yl)-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine', None]	365.22156	2.12446	positive	enamdisc	pluskal_enamine_5009_N19_id
RRBKFIUNSSMRHQ-UHFFFAOYSA-N	RRBKFIUNSSMRHQ	COc1cccc(C(O)C(=O)N2CCc3c(C2)[nH]nc3)c1	COc1cccc(C(O)C(=O)N2CCc3c(C2)[nH]nc3)c1	Z1550309057	['Z1550309057', '2-hydroxy-2-(3-methoxyphenyl)-1-{1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}ethan-1-one', 'Z1550309057', '2-hydroxy-2-(3-methoxyphenyl)-1-{1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}ethan-1-one', None]	287.126991	0.4100599999999995	positive	enamdisc	pluskal_enamine_5009_N19_id
NLDRRYLVINDQEH-UHFFFAOYSA-N	NLDRRYLVINDQEH	CN(C1CCN(c2ccccc2Cl)C1=O)S(=O)(=O)c1c2ccncc2ccc1	CN(C1CCN(c2ccccc2Cl)C1=O)S(=O)(=O)c1c2ccncc2ccc1	Z1176855075	['Z1176855075', 'N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methylisoquinoline-5-sulfonamide', 'Z1176855075', 'N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methylisoquinoline-5-sulfonamide', None]	415.07574	2.3971600000000004	positive	enamdisc	pluskal_enamine_5009_N20_id
QITCMNKICQJRPI-UHFFFAOYSA-N	QITCMNKICQJRPI	CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O	CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O	Z804194966	['Z804194966', 'N-[(2-ethoxyphenyl)methyl]-2-(2-oxoazocan-1-yl)acetamide', 'Z804194966', 'N-[(2-ethoxyphenyl)methyl]-2-(2-oxoazocan-1-yl)acetamide', None]	318.194343	1.97708	positive	enamdisc	pluskal_enamine_5009_N20_id
UVLRYUBCUSSCAU-UHFFFAOYSA-N	UVLRYUBCUSSCAU	Cc1nnc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)n1C	Cc1nnc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)n1C	Z1138611176	['Z1138611176', '1-(4-chlorophenyl)-N-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide', 'Z1138611176', '1-(4-chlorophenyl)-N-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide', None]	304.109089	1.96079	positive	enamdisc	pluskal_enamine_5009_N20_id
OOXRMQGKDPTQKB-UHFFFAOYSA-N	OOXRMQGKDPTQKB	O=C(O)CNS(=O)(=O)c1c(Cl)cc(F)cc1	O=C(O)CNS(=O)(=O)c1c(Cl)cc(F)cc1	AKOS009161800	['AKOS009161800', '2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetic acid', 'Z299655938', '2-(2-chloro-4-fluorobenzenesulfonamido)acetic acid', 'AKOS009161800', '2-(2-chloro-4-fluorobenzenesulfonamido)acetic acid', None]	266.976835	0.7339900000000005	negative	enamdisc	pluskal_enamine_5009_N20_id
WTDAMMXWCXTACM-UHFFFAOYSA-N	WTDAMMXWCXTACM	Cc1nc(COc2cccc(C(=O)N3CCCC3)c2)no1	Cc1nc(COc2cccc(C(=O)N3CCCC3)c2)no1	Z1526716835	['Z1526716835', '5-methyl-3-{[3-(pyrrolidine-1-carbonyl)phenoxy]methyl}-1,2,4-oxadiazole', 'Z1526716835', '5-methyl-3-{[3-(pyrrolidine-1-carbonyl)phenoxy]methyl}-1,2,4-oxadiazole', None]	287.126991	1.56648	positive	enamdisc	pluskal_enamine_5009_N20_id
QOYLNAVRJWCKQQ-UHFFFAOYSA-N	QOYLNAVRJWCKQQ	O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1	O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1	Z2482830451	['Z2482830451', '2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid', '2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-3-yl)acetic acid', 'Z2482830451', '2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-3-yl)acetic acid', None]	366.070799	1.7175800000000003	both	enamdisc	pluskal_enamine_5009_N20_id
YEHMLHKNAIBQCP-UHFFFAOYSA-N	YEHMLHKNAIBQCP	CC(C)(C)C(=O)NCCc1nc(C23CC4CC(CC(C4)C2)C3)no1	CC(C)(C)C(=O)NCCc1nc(C23CC4CC(CC(C4)C2)C3)no1	Z1169929994	['Z1169929994', 'N-{2-[3-(adamantan-1-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,2-dimethylpropanamide', 'Z1169929994', 'N-{2-[3-(adamantan-1-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,2-dimethylpropanamide', None]	331.225977	3.132780000000002	positive	enamdisc	pluskal_enamine_5009_N20_id
UUBWNPOOIAGVSU-UHFFFAOYSA-N	UUBWNPOOIAGVSU	Cc1nc(C)c(C(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1	Cc1nc(C)c(C(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1	AKOS034575316	['AKOS034575316', 'Z757599128', '[1-(2,6-Dimethylpyridine-3-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone', '2,6-dimethyl-3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyridine', 'AKOS034575316', '2,6-dimethyl-3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyridine', None]	343.225977	2.645010000000001	positive	enamdisc	pluskal_enamine_5009_N20_id
NQYRBOBAQSROTM-ZBFHGGJFSA-N	NQYRBOBAQSROTM	Cn1cc(-c2nc(C(=O)N3CC(CN)C(c4ccccc4)C3)cs2)cn1	Cn1cc(-c2nc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)cs2)cn1	Z2441160120	['Z2441160120', '1-[(3R,4R)-1-[2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]-4-phenylpyrrolidin-3-yl]methanamine', 'Z2441160120', '1-[(3R,4R)-1-[2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]-4-phenylpyrrolidin-3-yl]methanamine', None]	367.146681	1.8686599999999995	positive	enamdisc	pluskal_enamine_5009_N21_id
QOWMVVNLXUWTOO-UHFFFAOYSA-N	QOWMVVNLXUWTOO	O=C(C1CCN(c2ncnc(N3CCCCC3)c2)CC1)N1CCCC1	O=C(C1CCN(c2ncnc(N3CCCCC3)c2)CC1)N1CCCC1	Z1139195595	['Z1139195595', '4-(piperidin-1-yl)-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine', 'Z1139195595', '4-(piperidin-1-yl)-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine', None]	343.237211	1.54448	positive	enamdisc	pluskal_enamine_5009_N21_id
BJJPIDHXAUHKRP-UHFFFAOYSA-N	BJJPIDHXAUHKRP	CCCc1nc(CN(CC)C2CCS(=O)(=O)C2)no1	CCCc1nc(CN(CC)C2CCS(=O)(=O)C2)no1	AKOS033039595	['AKOS033039595', 'Z1095949846', '3-{ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}-1lambda6-thiolane-1,1-dione', 'AKOS033039595', '3-{ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}-1lambda6-thiolane-1,1-dione', None]	287.130363	0.9216799999999998	positive	enamdisc	pluskal_enamine_5009_N21_id
HSSLUTGUXFBXMN-UHFFFAOYSA-N	HSSLUTGUXFBXMN	Cn1cnnc1C1CCN(C(=O)C2(c3cc(Br)ccc3)CCCC2)CC1	Cn1cnnc1C1CCN(C(=O)C2(c3cc(Br)ccc3)CCCC2)CC1	Z395787194	['Z395787194', '1-[1-(3-bromophenyl)cyclopentanecarbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine', 'Z395787194', '1-[1-(3-bromophenyl)cyclopentanecarbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine', None]	416.121174	3.686180000000002	positive	enamdisc	pluskal_enamine_5009_N21_id
CIAUVPPQQVWMEY-UHFFFAOYSA-N	CIAUVPPQQVWMEY	O=C(O)CNS(=O)(=O)c1c(F)ccc(Cl)c1	O=C(O)CNS(=O)(=O)c1c(F)ccc(Cl)c1	2-[(5-Chloro-2-fluorophenyl)sulfonylamino]acetic acid	['2-[(5-Chloro-2-fluorophenyl)sulfonylamino]acetic acid', 'Z2049906506', '2-(5-chloro-2-fluorobenzenesulfonamido)acetic acid', '2-[(5-Chloro-2-fluorophenyl)sulfonylamino]acetic acid', '2-(5-chloro-2-fluorobenzenesulfonamido)acetic acid', None]	266.976835	0.7339900000000003	negative	enamdisc	pluskal_enamine_5009_N21_id
XOBUZDIGQZBQQS-UHFFFAOYSA-N	XOBUZDIGQZBQQS	Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O	Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O	AKOS033596690	"['AKOS033596690' 'Z1816270636'
 'N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide']"	318.194343	1.747	both	enamdisc	pluskal_enamine_5009_N21_id
HIXPTZUFDOJTLZ-JTQLQIEISA-N	HIXPTZUFDOJTLZ	CC(NC(=O)c1cnc2CCCCn12)c1ncc(Cl)cc1	C[C@H](NC(=O)c1cnc2CCCCn12)c1ncc(Cl)cc1	Z1943349686	['Z1943349686', 'N-[(1S)-1-(5-chloropyridin-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide', 'Z1943349686', 'N-[(1S)-1-(5-chloropyridin-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide', None]	304.109089	2.5946700000000007	positive	enamdisc	pluskal_enamine_5009_N21_id
BTZVRMYJBJSICW-UHFFFAOYSA-N	BTZVRMYJBJSICW	CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1	CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1	Z1032475332	['Z1032475332', 'N-(2-tert-butylpyrimidin-5-yl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide', 'N-(2-tert-butylpyrimidin-5-yl)-3-(pyrrolidin-1-yl)piperidine-1-carboxamide', 'Z1032475332', 'N-(2-tert-butylpyrimidin-5-yl)-3-(pyrrolidin-1-yl)piperidine-1-carboxamide', None]	331.237211	2.43088	both	enamdisc	pluskal_enamine_5009_N21_id
UINPEUXSIPQCPP-UHFFFAOYSA-N	UINPEUXSIPQCPP	O=C(NS(=O)(=O)c1cccs1)C1CC1(F)F	O=C(NS(=O)(=O)c1cccs1)C1CC1(F)F	AKOS033851709	['AKOS033851709', '2,2-difluoro-N-(thiophene-2-sulfonyl)cyclopropane-1-carboxamide', 'AKOS033851709', '2,2-difluoro-N-(thiophene-2-sulfonyl)cyclopropane-1-carboxamide', None]	266.983542	1.10019	negative	enamdisc	pluskal_enamine_5009_N22_id
KPZBGIILQKERSD-UHFFFAOYSA-N	KPZBGIILQKERSD	Cc1ccc(Cc2nn(CC(=O)N3CCCC(C(F)(F)F)C3)nn2)cc1	Cc1ccc(Cc2nn(CC(=O)N3CCCC(C(F)(F)F)C3)nn2)cc1	AKOS033599896	['AKOS033599896', 'Z1822518757', '2-[5-[(4-Methylphenyl)methyl]tetrazol-2-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone', '2-{5-[(4-methylphenyl)methyl]-2H-1,2,3,4-tetrazol-2-yl}-1-[3-(trifluoromethyl)piperidin-1-yl]ethan-1-one', 'AKOS033599896', '2-{5-[(4-methylphenyl)methyl]-2H-1,2,3,4-tetrazol-2-yl}-1-[3-(trifluoromethyl)piperidin-1-yl]ethan-1-one', None]	367.161995	2.20909	positive	enamdisc	pluskal_enamine_5009_N22_id
BVRSJBRUAUEQOJ-UHFFFAOYSA-N	BVRSJBRUAUEQOJ	COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1	COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1	Z1678229065	['Z1678229065', 'N-(2-methoxy-1-phenylethyl)-6-oxa-9-azaspiro[3.6]decane-9-carboxamide', 'Z1678229065', 'N-(2-methoxy-1-phenylethyl)-6-oxa-9-azaspiro[3.6]decane-9-carboxamide', None]	318.194343	2.5314900000000007	positive	enamdisc	pluskal_enamine_5009_N22_id
UCPOOHOCJNZMCM-UHFFFAOYSA-N	UCPOOHOCJNZMCM	CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O	CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O	5-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione	['5-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione']	287.138225	1.7023399999999995	both	enamdisc	pluskal_enamine_5009_N22_id
ZUZDAISBKHKUCZ-UHFFFAOYSA-N	ZUZDAISBKHKUCZ	COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1	COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1	AKOS034023437	['AKOS034023437', 'Z2768783918', 'Methyl 3-[(furan-2-carbonylamino)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'methyl 3-{[(furan-2-yl)formamido]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'AKOS034023437', 'methyl 3-{[(furan-2-yl)formamido]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', None]	304.117155	0.3723699999999995	positive	enamdisc	pluskal_enamine_5009_N22_id
LMXMSUYIYHSKON-UHFFFAOYSA-N	LMXMSUYIYHSKON	Cc1c(C(=O)O)sc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1	Cc1c(C(=O)O)sc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1	Z445462602	['Z445462602', '5-[[1-(2-Amino-2-oxoethyl)pyrazol-4-yl]sulfamoyl]-3-methylthiophene-2-carboxylic acid', '5-{[1-(carbamoylmethyl)-1H-pyrazol-4-yl]sulfamoyl}-3-methylthiophene-2-carboxylic acid', 'Z445462602', '5-{[1-(carbamoylmethyl)-1H-pyrazol-4-yl]sulfamoyl}-3-methylthiophene-2-carboxylic acid', None]	344.024911	-0.3607200000000001	both	enamdisc	pluskal_enamine_5009_N22_id
UFTKSSFTAMMUIZ-UHFFFAOYSA-N	UFTKSSFTAMMUIZ	O=C(Cn1cnc2c(c(-c3ccc(Br)cc3)cs2)c1=O)N1CCCC1	O=C(Cn1cnc2c(c(-c3ccc(Br)cc3)cs2)c1=O)N1CCCC1	Z17292676	['Z17292676', '5-(4-bromophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'Z17292676', '5-(4-bromophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	417.01466	3.6013500000000027	positive	enamdisc	pluskal_enamine_5009_N22_id
SNSSRHIDWSFSRA-UHFFFAOYSA-N	SNSSRHIDWSFSRA	NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O	NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O	Z3071636597	['Z3071636597', '2-[3-(4-bromophenyl)-1,1-dioxo-1lambda6,2-thiazolidin-2-yl]acetamide', 'Z3071636597', '2-[3-(4-bromophenyl)-1,1-dioxo-1lambda6,2-thiazolidin-2-yl]acetamide', None]	331.983025	0.95629	negative	enamdisc	pluskal_enamine_5009_N22_id
MBKONAZGNAZXFO-UHFFFAOYSA-N	MBKONAZGNAZXFO	Cc1c[nH]c(=O)n1-c1cccc(C(=O)N2CCc3c(C2)ncn3-c2ccc(F)cc2)c1	Cc1c[nH]c(=O)n1-c1cccc(C(=O)N2CCc3c(C2)ncn3-c2ccc(F)cc2)c1	Z1636461184	['Z1636461184', '1-{3-[1-(4-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}-5-methyl-2,3-dihydro-1H-imidazol-2-one', 'Z1636461184', '1-{3-[1-(4-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}-5-methyl-2,3-dihydro-1H-imidazol-2-one', None]	417.160103	3.298350000000002	both	enamdisc	pluskal_enamine_5009_O3_id
YOMCEZCBKSHVHC-UHFFFAOYSA-N	YOMCEZCBKSHVHC	CC1CC(C(=O)Nc2nc(-c3ccccc3F)co2)CCO1	CC1CC(C(=O)Nc2nc(-c3ccccc3F)co2)CCO1	Z1960482240	['Z1960482240', 'N-[4-(2-fluorophenyl)-1,3-oxazol-2-yl]-2-methyloxane-4-carboxamide', 'Z1960482240', 'N-[4-(2-fluorophenyl)-1,3-oxazol-2-yl]-2-methyloxane-4-carboxamide', None]	304.122321	2.4736700000000003	both	enamdisc	pluskal_enamine_5009_O3_id
SHDSEWZPZOPLOZ-UHFFFAOYSA-N	SHDSEWZPZOPLOZ	CNC(=O)NC1CN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1	CNC(=O)NC1CN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1	Z2015793189	['Z2015793189', '1-{1-[2-(1H-indazol-6-yl)acetyl]azetidin-3-yl}-3-methylurea', 'Z2015793189', '1-{1-[2-(1H-indazol-6-yl)acetyl]azetidin-3-yl}-3-methylurea', None]	287.138225	-0.2379300000000001	both	enamdisc	pluskal_enamine_5009_O3_id
QWYSWIWFZANSAY-UHFFFAOYSA-N	QWYSWIWFZANSAY	O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2c[nH]nc2)c1	O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2c[nH]nc2)c1	AKOS033409264	['AKOS033409264', 'Z1537752781', '2-{2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide', 'AKOS033409264', '2-{2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-[3-(1H-pyrazol-4-yl)phenyl]acetamide', None]	367.16444	1.509269999999999	both	enamdisc	pluskal_enamine_5009_O3_id
RVFITLVQOHBLSM-UHFFFAOYSA-N	RVFITLVQOHBLSM	CC(O)(CNC(=O)c1cc2c(cc1)OCO2)C(=O)O	CC(O)(CNC(=O)c1cc2c(cc1)OCO2)C(=O)O	AKOS015515536	['AKOS015515536', 'Z1270412522', '3-[(1,3-dioxaindan-5-yl)formamido]-2-hydroxy-2-methylpropanoic acid', 'AKOS015515536', '3-[(1,3-dioxaindan-5-yl)formamido]-2-hydroxy-2-methylpropanoic acid', None]	267.074287	-0.9988299999999992	both	enamdisc	pluskal_enamine_5009_O3_id
FVGBKCYQRKPYAK-UHFFFAOYSA-N	FVGBKCYQRKPYAK	O=C(O)c1c(S(=O)(=O)NC2CCc3ccccc3C2)cccn1	O=C(O)c1c(S(=O)(=O)NC2CCc3ccccc3C2)cccn1	3-[(1,2,3,4-tetrahydronaphthalen-2-yl)sulfamoyl]pyridine-2-carboxylic acid	['3-[(1,2,3,4-tetrahydronaphthalen-2-yl)sulfamoyl]pyridine-2-carboxylic acid']	332.083078	1.3434599999999997	negative	enamdisc	pluskal_enamine_5009_O3_id
NTOUTECTZKCSIH-UHFFFAOYSA-N	NTOUTECTZKCSIH	CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1	CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1	Z318737114	['Z318737114', '1-(2-methylpiperidin-1-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one', 'Z318737114', '1-(2-methylpiperidin-1-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one', None]	318.205576	1.1187899999999995	positive	enamdisc	pluskal_enamine_5009_O3_id
LPDCYVPXKBSUGJ-UHFFFAOYSA-N	LPDCYVPXKBSUGJ	CCN(C(=O)c1cc(Nc2nccs2)ccc1)C1CC(=O)NC1=O	CCN(C(=O)c1cc(Nc2nccs2)ccc1)C1CC(=O)NC1=O	Z2951516011	['Z2951516011', 'N-(2,5-dioxopyrrolidin-3-yl)-N-ethyl-3-[(1,3-thiazol-2-yl)amino]benzamide', 'Z2951516011', 'N-(2,5-dioxopyrrolidin-3-yl)-N-ethyl-3-[(1,3-thiazol-2-yl)amino]benzamide', None]	344.094311	0.9479699999999998	both	enamdisc	pluskal_enamine_5009_O3_id
KSHAZUUUURDHFF-UHFFFAOYSA-N	KSHAZUUUURDHFF	CN1CCn2nc(NC(=O)CCC3CCCCCC3)cc2C1=O	CN1CCn2nc(NC(=O)CCC3CCCCCC3)cc2C1=O	AKOS034138366	['AKOS034138366', 'Z3063544825', '3-cycloheptyl-N-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)propanamide', '3-cycloheptyl-N-{5-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide', 'AKOS034138366', '3-cycloheptyl-N-{5-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide', None]	318.205576	2.222479999999999	positive	enamdisc	pluskal_enamine_5009_O4_id
PHOIWKDWWOGHBI-UHFFFAOYSA-N	PHOIWKDWWOGHBI	O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1	O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1	AKOS013688896	['AKOS013688896', 'N-(2-hydroxyphenyl)-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide', 'AKOS013688896', 'N-(2-hydroxyphenyl)-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide', None]	287.138225	0.2627699999999998	both	enamdisc	pluskal_enamine_5009_O4_id
WNWWWLBGQZWNCW-UHFFFAOYSA-N	WNWWWLBGQZWNCW	NC(CNC(=O)c1ccc(-c2cc3c(cc2)OCCO3)s1)C1CC1	NC(CNC(=O)c1ccc(-c2cc3c(cc2)OCCO3)s1)C1CC1	Z2440687014	['Z2440687014', 'N-(2-amino-2-cyclopropylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide', 'Z2440687014', 'N-(2-amino-2-cyclopropylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide', None]	344.119463	1.2938499999999995	positive	enamdisc	pluskal_enamine_5009_O4_id
BMROYTSXDFLCMS-UHFFFAOYSA-N	BMROYTSXDFLCMS	CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21	CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21	AKOS033028825	['AKOS033028825', 'Z1083836740', '4-[1-(furan-2-carbonyl)piperidine-2-carbonyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine', 'AKOS033028825', '4-[1-(furan-2-carbonyl)piperidine-2-carbonyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine', None]	367.189592	2.2628699999999995	positive	enamdisc	pluskal_enamine_5009_O4_id
QYGQPCGSHDGMHJ-UHFFFAOYSA-N	QYGQPCGSHDGMHJ	Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1	Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1	AKOS033384040	['AKOS033384040', 'Z1505803004', '3-methyl-N-{4-[(pyridin-4-yl)methyl]phenyl}pyridazine-4-carboxamide', 'AKOS033384040', '3-methyl-N-{4-[(pyridin-4-yl)methyl]phenyl}pyridazine-4-carboxamide', None]	304.132411	2.4236700000000004	both	enamdisc	pluskal_enamine_5009_O4_id
ICIFDUMIOBSWCQ-UHFFFAOYSA-N	ICIFDUMIOBSWCQ	O=C(Nc1ccccc1)c1nc(-c2ncncc2)no1	O=C(Nc1ccccc1)c1nc(-c2ncncc2)no1	AKOS033718651	['AKOS033718651', 'Z1990170360', 'N-phenyl-3-(pyrimidin-4-yl)-1,2,4-oxadiazole-5-carboxamide', 'AKOS033718651', 'N-phenyl-3-(pyrimidin-4-yl)-1,2,4-oxadiazole-5-carboxamide', None]	267.075625	0.9635599999999998	negative	enamdisc	pluskal_enamine_5009_O4_id
CJZQIBXSWCBDHI-UHFFFAOYSA-N	CJZQIBXSWCBDHI	COc1cc(C2CCCN2Cc2nc(C(=O)O)co2)c(OC)cc1	COc1cc(C2CCCN2Cc2nc(C(=O)O)co2)c(OC)cc1	Z2482857029	['Z2482857029', '2-[[2-(2,5-Dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid', '2-{[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid', 'Z2482857029', '2-{[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid', None]	332.137222	1.6381499999999998	both	enamdisc	pluskal_enamine_5009_O4_id
PTOMQFDEDJSOKC-UHFFFAOYSA-N	PTOMQFDEDJSOKC	CCS(=O)(=O)N1CCC(NC(=O)NCc2cc(Oc3ccccc3)ccc2)CC1	CCS(=O)(=O)N1CCC(NC(=O)NCc2cc(Oc3ccccc3)ccc2)CC1	Z435914554	['Z435914554', '3-[1-(ethanesulfonyl)piperidin-4-yl]-1-[(3-phenoxyphenyl)methyl]urea', 'Z435914554', '3-[1-(ethanesulfonyl)piperidin-4-yl]-1-[(3-phenoxyphenyl)methyl]urea', None]	417.172227	2.1126700000000005	both	enamdisc	pluskal_enamine_5009_O4_id
QOGFRKMBQCMYDK-UHFFFAOYSA-N	QOGFRKMBQCMYDK	O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O	O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O	1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-oxopyrrolidin-3-yl)urea	['1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-oxopyrrolidin-3-yl)urea']	267.078996	-0.0098200000000001	both	enamdisc	pluskal_enamine_5009_O5_id
RTYDYTXPDPTQAJ-UHFFFAOYSA-N	RTYDYTXPDPTQAJ	Cc1c(-n2cc(C(=O)NCC3CCCO3)nn2)ccc(F)c1	Cc1c(-n2cc(C(=O)NCC3CCCO3)nn2)ccc(F)c1	Z1558585181	['Z1558585181', '1-(4-fluoro-2-methylphenyl)-N-[(oxolan-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', 'Z1558585181', '1-(4-fluoro-2-methylphenyl)-N-[(oxolan-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', None]	304.133554	1.3241899999999998	positive	enamdisc	pluskal_enamine_5009_O5_id
PFGQZBQJGJGPQS-UHFFFAOYSA-N	PFGQZBQJGJGPQS	CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1	CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1	Z216532680	['Z216532680', '6-(furan-2-yl)-N-[2-(methylsulfanyl)ethyl]-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', 'Z216532680', '6-(furan-2-yl)-N-[2-(methylsulfanyl)ethyl]-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', None]	344.130697	2.501850000000001	both	enamdisc	pluskal_enamine_5009_O5_id
SSBVKVOZCYBBFQ-UHFFFAOYSA-N	SSBVKVOZCYBBFQ	Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O	Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O	Z2763767161	['Z2763767161', '1-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one', 'Z2763767161', '1-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one', None]	287.138225	0.5353699999999995	both	enamdisc	pluskal_enamine_5009_O5_id
CDLVYMQMAKOUIU-UHFFFAOYSA-N	CDLVYMQMAKOUIU	Cc1csc(=O)n1CCC(=O)N1CCC(CCN2CCOCC2)CC1	Cc1csc(=O)n1CCC(=O)N1CCC(CCN2CCOCC2)CC1	AKOS034725518	['AKOS034725518', 'Z953549560', '4-Methyl-3-[3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazol-2-one', '4-methyl-3-(3-{4-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-3-oxopropyl)-2,3-dihydro-1,3-thiazol-2-one', 'AKOS034725518', '4-methyl-3-(3-{4-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-3-oxopropyl)-2,3-dihydro-1,3-thiazol-2-one', None]	367.192963	2.4144000000000005	positive	enamdisc	pluskal_enamine_5009_O5_id
JYHNNKGDGIFQJN-UHFFFAOYSA-N	JYHNNKGDGIFQJN	NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(cccc3Br)[nH]2)CC1	NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(cccc3Br)[nH]2)CC1	Z1031470358	"['Z1031470358'
 '1-[1-(4-bromo-1H-indole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide']"	418.100438	2.00157	both	enamdisc	pluskal_enamine_5009_O5_id
XKNMSKZGWJVNCD-UHFFFAOYSA-N	XKNMSKZGWJVNCD	Cc1nccn1CCCC(=O)N1CCC(CN2CCCC2)CC1	Cc1nccn1CCCC(=O)N1CCC(CN2CCCC2)CC1	Z1086533028	['Z1086533028', '4-(2-methyl-1H-imidazol-1-yl)-1-{4-[(pyrrolidin-1-yl)methyl]piperidin-1-yl}butan-1-one', 'Z1086533028', '4-(2-methyl-1H-imidazol-1-yl)-1-{4-[(pyrrolidin-1-yl)methyl]piperidin-1-yl}butan-1-one', None]	318.241962	2.25141	positive	enamdisc	pluskal_enamine_5009_O5_id
XFACFQVKOVTZHB-UHFFFAOYSA-N	XFACFQVKOVTZHB	CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1	CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1	Z2877461393	['Z2877461393', 'N-[2-(4-chlorophenyl)ethyl]-3-(1-methylpyrrolidin-2-yl)-1H-pyrazole-5-carboxamide', 'Z2877461393', 'N-[2-(4-chlorophenyl)ethyl]-3-(1-methylpyrrolidin-2-yl)-1H-pyrazole-5-carboxamide', None]	332.140389	2.638170000000001	both	enamdisc	pluskal_enamine_5009_O5_id
PVLPMXXTJYPPNY-UHFFFAOYSA-N	PVLPMXXTJYPPNY	NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1	NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1	Z2440694561	['Z2440694561', 'N-(2-amino-2-cyclopropylethyl)-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide', 'Z2440694561', 'N-(2-amino-2-cyclopropylethyl)-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide', None]	287.14339	1.85317	both	enamdisc	pluskal_enamine_5009_O6_id
XVVWJJKDZSSCDG-UHFFFAOYSA-N	XVVWJJKDZSSCDG	O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1	O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1	Z1263868106	['Z1263868106', '2-phenyl-3-{[4-(trifluoromethyl)piperidine-1-carbonyl]amino}propanoic acid', 'Z1263868106', '2-phenyl-3-{[4-(trifluoromethyl)piperidine-1-carbonyl]amino}propanoic acid', None]	344.134777	2.783990000000001	both	enamdisc	pluskal_enamine_5009_O6_id
NHJPKJWZJSPIKS-UHFFFAOYSA-N	NHJPKJWZJSPIKS	COc1c2cc(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)[nH]c2c(F)cc1	COc1c2cc(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)[nH]c2c(F)cc1	Z2092853285	['Z2092853285', 'N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide', 'Z2092853285', 'N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide', None]	418.120796	2.33145	both	enamdisc	pluskal_enamine_5009_O6_id
NCGALHBPAVTYIE-UHFFFAOYSA-N	NCGALHBPAVTYIE	COCc1nc(C)cc(NC2CCN(CC3CCCC3)CC2)n1	COCc1nc(C)cc(NC2CCN(CC3CCCC3)CC2)n1	AKOS033243623	['AKOS033243623', 'Z1309534581', 'N-[1-(cyclopentylmethyl)piperidin-4-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine', 'AKOS033243623', 'N-[1-(cyclopentylmethyl)piperidin-4-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine', None]	318.241962	2.5078900000000006	positive	enamdisc	pluskal_enamine_5009_O6_id
JKMNDVSBUWJMCX-UHFFFAOYSA-N	JKMNDVSBUWJMCX	CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1	CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1	AKOS033808732	['AKOS033808732', 'Z2229040496', '1-{2-[3-(ethylsulfanyl)azepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one', 'AKOS033808732', '1-{2-[3-(ethylsulfanyl)azepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one', None]	332.155849	2.2745800000000003	positive	enamdisc	pluskal_enamine_5009_O6_id
UVSRMVFBMICETP-UHFFFAOYSA-N	UVSRMVFBMICETP	O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1	O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1	AKOS033363442	['AKOS033363442', 'Z1461839371', '4-(3-benzylpyrrolidine-1-carbonyl)pyridazine', 'AKOS033363442', '4-(3-benzylpyrrolidine-1-carbonyl)pyridazine', None]	267.137162	2.07198	positive	enamdisc	pluskal_enamine_5009_O6_id
FPLBVATZWPQGNI-UHFFFAOYSA-N	FPLBVATZWPQGNI	Cc1c(Br)ccc(NC(=O)C(C)N2CCCC(C(C)O)C2)c1	Cc1c(Br)ccc(NC(=O)C(C)N2CCCC(C(C)O)C2)c1	Z1535021318	['Z1535021318', 'N-(4-bromo-3-methylphenyl)-2-[3-(1-hydroxyethyl)piperidin-1-yl]propanamide', 'Z1535021318', 'N-(4-bromo-3-methylphenyl)-2-[3-(1-hydroxyethyl)piperidin-1-yl]propanamide', None]	368.10994	2.742000000000001	both	enamdisc	pluskal_enamine_5009_O6_id
ZAVMWWGFGXSZEE-UHFFFAOYSA-N	ZAVMWWGFGXSZEE	COc1nc(C)cc(N(C)Cc2nc3c(CCCC3)s2)n1	COc1nc(C)cc(N(C)Cc2nc3c(CCCC3)s2)n1	Z1632996025	['Z1632996025', '2-methoxy-N,6-dimethyl-N-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-amine', 'Z1632996025', '2-methoxy-N,6-dimethyl-N-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-amine', None]	304.135782	1.70346	positive	enamdisc	pluskal_enamine_5009_O6_id
IVUZDKMKGAQBBU-UHFFFAOYSA-N	IVUZDKMKGAQBBU	Cc1nccn1CC1CCCN1C(=O)CC1(CN)CCCCC1	Cc1nccn1CC1CCCN1C(=O)CC1(CN)CCCCC1	Z2438562214	['Z2438562214', '2-[1-(aminomethyl)cyclohexyl]-1-{2-[(2-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}ethan-1-one', 'Z2438562214', '2-[1-(aminomethyl)cyclohexyl]-1-{2-[(2-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}ethan-1-one', None]	318.241962	2.42711	positive	enamdisc	pluskal_enamine_5009_O7_id
LCHGIPRMBRVKDY-UHFFFAOYSA-N	LCHGIPRMBRVKDY	Cc1ccnn1-c1ccccc1NCc1nccn1C	Cc1ccnn1-c1ccccc1NCc1nccn1C	Z1651141921	['Z1651141921', 'N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)aniline', 'Z1651141921', 'N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)aniline', None]	267.148396	1.84628	positive	enamdisc	pluskal_enamine_5009_O7_id
OBEWDQASTXEGFY-UHFFFAOYSA-N	OBEWDQASTXEGFY	COCC(C)(CC(=O)O)NC(=O)c1c2ccn(C)c2ccc1	COCC(C)(CC(=O)O)NC(=O)c1c2ccn(C)c2ccc1	Z1603702699	['Z1603702699', '4-methoxy-3-methyl-3-[(1-methyl-1H-indol-4-yl)formamido]butanoic acid', 'Z1603702699', '4-methoxy-3-methyl-3-[(1-methyl-1H-indol-4-yl)formamido]butanoic acid', None]	304.142307	1.30477	both	enamdisc	pluskal_enamine_5009_O7_id
GDXRSIRYQBCGRE-UHFFFAOYSA-N	GDXRSIRYQBCGRE	CCOc1ncc(-c2noc(C3CCN(S(=O)(=O)NC)CC3)n2)nc1	CCOc1ncc(-c2noc(C3CCN(S(=O)(=O)NC)CC3)n2)nc1	AKOS033777286	"['AKOS033777286' 'Z2159285518'
 '4-[3-(5-ethoxypyrazin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide']"	368.126674	-0.3282399999999992	positive	enamdisc	pluskal_enamine_5009_O7_id
YDSONUPDHWDGJB-UHFFFAOYSA-N	YDSONUPDHWDGJB	Cc1c(OC2CCN(Cc3cn(C)nn3)CC2)nccc1	Cc1c(OC2CCN(Cc3cn(C)nn3)CC2)nccc1	Z2169315761	['Z2169315761', '3-methyl-2-({1-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}oxy)pyridine', 'Z2169315761', '3-methyl-2-({1-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}oxy)pyridine', None]	287.17461	0.9900899999999996	positive	enamdisc	pluskal_enamine_5009_O7_id
FBQWQAGKPCPGOR-UHFFFAOYSA-N	FBQWQAGKPCPGOR	O=C(Nc1n[nH]c(-c2ccncc2)c1)c1ccc(Cn2cccn2)cc1	O=C(Nc1n[nH]c(-c2ccncc2)c1)c1ccc(Cn2cccn2)cc1	4-[(1H-pyrazol-1-yl)methyl]-N-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]benzamide	['4-[(1H-pyrazol-1-yl)methyl]-N-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]benzamide']	344.138559	2.09875	both	enamdisc	pluskal_enamine_5009_O7_id
RVVOYFQOXMOEFD-UHFFFAOYSA-N	RVVOYFQOXMOEFD	CC(=O)N1CCC(CNC(=O)CCc2c3OCOc3ccc2)CC1	CC(=O)N1CCC(CNC(=O)CCc2c3OCOc3ccc2)CC1	Z1715783090	['Z1715783090', 'N-[(1-acetylpiperidin-4-yl)methyl]-3-(1,3-dioxaindan-4-yl)propanamide', 'Z1715783090', 'N-[(1-acetylpiperidin-4-yl)methyl]-3-(1,3-dioxaindan-4-yl)propanamide', None]	332.173607	0.743070000000001	both	enamdisc	pluskal_enamine_5009_O7_id
NJLSXWAPRNVPIZ-UHFFFAOYSA-N	NJLSXWAPRNVPIZ	COc1ccccc1-c1csc(C2CCN(C(=O)c3cn4ccccc4n3)CC2)n1	COc1ccccc1-c1csc(C2CCN(C(=O)c3cn4ccccc4n3)CC2)n1	Z1842725544	['Z1842725544', '1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidine', 'Z1842725544', '1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidine', None]	418.146347	3.320140000000002	positive	enamdisc	pluskal_enamine_5009_O7_id
GAFKHPQMZFWZNB-UHFFFAOYSA-N	GAFKHPQMZFWZNB	COCCOC1CCN(C(=O)Cc2cn(C)nc2)C1	COCCOC1CCN(C(=O)Cc2cn(C)nc2)C1	AKOS033583823	['AKOS033583823', 'Z1767531936', '1-[3-(2-Methoxyethoxy)pyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone', '1-[3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-(1-methyl-1H-pyrazol-4-yl)ethan-1-one', 'AKOS033583823', '1-[3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-(1-methyl-1H-pyrazol-4-yl)ethan-1-one', None]	267.158292	0.1717900000000001	positive	enamdisc	pluskal_enamine_5009_O8_id
ZBIVWAHQZNQIRO-UHFFFAOYSA-N	ZBIVWAHQZNQIRO	CN(Cc1nccn1C)C(=O)C12CC3CC(CC(C3)C1)C2	CN(Cc1nccn1C)C(=O)C12CC3CC(CC(C3)C1)C2	CHEMBL2159086	['CHEMBL2159086', 'Z192975060', 'N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide', 'CHEMBL2159086', 'N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide', None]	287.199762	2.540190000000001	positive	enamdisc	pluskal_enamine_5009_O8_id
LNLGZHCBWVPLMI-UHFFFAOYSA-N	LNLGZHCBWVPLMI	Nc1c(S(=O)(=O)N2CCCCC2)cc(Br)cn1	Nc1c(S(=O)(=O)N2CCCCC2)cc(Br)cn1	SCHEMBL10157348	['SCHEMBL10157348', 'AKOS001885622', 'CCG-160425', '5-bromo-3-piperidin-1-ylsulfonylpyridin-2-amine', 'SR-01000140338', 'SR-01000140338-1', 'Z959661864', '5-bromo-3-(piperidine-1-sulfonyl)pyridin-2-amine', 'SCHEMBL10157348', '5-bromo-3-(piperidine-1-sulfonyl)pyridin-2-amine', None]	318.99901	1.1122799999999995	positive	enamdisc	pluskal_enamine_5009_O8_id
RFFUVONWBXIRJN-UHFFFAOYSA-N	RFFUVONWBXIRJN	CN(Cc1ccc(C(=O)O)cc1)C(=O)CN1CCCCC1=O	CN(Cc1ccc(C(=O)O)cc1)C(=O)CN1CCCCC1=O	AKOS034626234	['AKOS034626234', 'Z844844652', '4-{[N-methyl-2-(2-oxopiperidin-1-yl)acetamido]methyl}benzoic acid', 'AKOS034626234', '4-{[N-methyl-2-(2-oxopiperidin-1-yl)acetamido]methyl}benzoic acid', None]	304.142307	1.2462799999999998	both	enamdisc	pluskal_enamine_5009_O8_id
JIYDEYCNYDXQPC-UHFFFAOYSA-N	JIYDEYCNYDXQPC	Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1	Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1	Z2850093750	['Z2850093750', '1-[6-(1-methyl-1H-pyrazol-5-yl)pyridazin-3-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide', 'Z2850093750', '1-[6-(1-methyl-1H-pyrazol-5-yl)pyridazin-3-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide', None]	368.157244	1.011369999999999	both	enamdisc	pluskal_enamine_5009_O8_id
AKHSOXKRSCSSMU-UHFFFAOYSA-N	AKHSOXKRSCSSMU	CC(CC(=O)N1CCCCC1C(=O)N1CCOCC1)c1ccccc1	CC(CC(=O)N1CCCCC1C(=O)N1CCOCC1)c1ccccc1	AKOS033017096	['AKOS033017096', 'Z1067559156', '1-[2-(morpholine-4-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one', 'AKOS033017096', '1-[2-(morpholine-4-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one', None]	344.209993	2.36539	missing	enamdisc	pluskal_enamine_5009_O8_id
YZZQTTYLSLVXMG-UHFFFAOYSA-N	YZZQTTYLSLVXMG	O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1	O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1	Z1656849812	['Z1656849812', 'benzyl N-[(4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)methyl]carbamate', 'Z1656849812', 'benzyl N-[(4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)methyl]carbamate', None]	418.164105	3.0211400000000017	both	enamdisc	pluskal_enamine_5009_O8_id
PKCPMTGDNZYGNU-UHFFFAOYSA-N	PKCPMTGDNZYGNU	O=C(CCc1cc2c(cc1)OCCO2)NCC(=O)N1CCCCC1	O=C(CCc1cc2c(cc1)OCCO2)NCC(=O)N1CCCCC1	Z649886834	['Z649886834', '3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]propanamide', 'Z649886834', '3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]propanamide', None]	332.173607	0.5395700000000005	positive	enamdisc	pluskal_enamine_5009_O8_id
JMDSGUMOVJIOHY-KNHHTTPFSA-N	JMDSGUMOVJIOHY	O=C1CCc2c(ccc(CC(=O)NC3CC(Cn4cccn4)CC3O)c2)N1	O=C1CCc2c(ccc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)c2)N1	Z3687013393	['Z3687013393', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-2-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)acetamide', 'Z3687013393', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-2-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)acetamide', None]	368.184841	0.7761699999999994	both	enamdisc	pluskal_enamine_5009_O9_id
RWWUXBLHJAKSRU-UHFFFAOYSA-N	RWWUXBLHJAKSRU	COc1cc(F)c(-c2nc(C)c(C(=O)N(C)C3CCC(NC(C)=O)CC3)s2)cc1	COc1cc(F)c(-c2nc(C)c(C(=O)N(C)C3CCC(NC(C)=O)CC3)s2)cc1	Z2000280860	['Z2000280860', 'N-(4-acetamidocyclohexyl)-2-(2-fluoro-4-methoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide', 'Z2000280860', 'N-(4-acetamidocyclohexyl)-2-(2-fluoro-4-methoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide', None]	419.167891	2.833670000000001	both	enamdisc	pluskal_enamine_5009_O9_id
UGNZIEMYKIQCBL-UHFFFAOYSA-N	UGNZIEMYKIQCBL	CCN(CCO)c1nc(C(=O)O)nc(C(C)(C)C)c1	CCN(CCO)c1nc(C(=O)O)nc(C(C)(C)C)c1	Z2465876709	['Z2465876709', '4-tert-butyl-6-[ethyl(2-hydroxyethyl)amino]pyrimidine-2-carboxylic acid', 'Z2465876709', '4-tert-butyl-6-[ethyl(2-hydroxyethyl)amino]pyrimidine-2-carboxylic acid', None]	267.158292	0.8008699999999997	both	enamdisc	pluskal_enamine_5009_O9_id
SGRSLJRWMPSNJM-UHFFFAOYSA-N	SGRSLJRWMPSNJM	CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1	CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1	Z993434762	['Z993434762', '2-methyl-N-{1-[2-(pyrrolidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}propanamide', 'Z993434762', '2-methyl-N-{1-[2-(pyrrolidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}propanamide', None]	344.221226	1.6232799999999996	both	enamdisc	pluskal_enamine_5009_O9_id
UQUMPBQIUOVETB-QMMMGPOBSA-N	UQUMPBQIUOVETB	CC(C)C(NC(=O)Nc1cscc1Br)C(N)=O	CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O	Z2952186389	['Z2952186389', '(2S)-2-{[(4-bromothiophen-3-yl)carbamoyl]amino}-3-methylbutanamide', 'Z2952186389', '(2S)-2-{[(4-bromothiophen-3-yl)carbamoyl]amino}-3-methylbutanamide', None]	318.99901	1.7613899999999996	both	enamdisc	pluskal_enamine_5009_O9_id
XTJAGPVRIHATPD-UHFFFAOYSA-N	XTJAGPVRIHATPD	CNc1ncc(NC(=O)C(=O)NC2CCCC(C)C2C)cc1	CNc1ncc(NC(=O)C(=O)NC2CCCC(C)C2C)cc1	Z2353897485	"['Z2353897485', ""N'-(2,3-dimethylcyclohexyl)-N-[6-(methylamino)pyridin-3-yl]ethanediamide"", 'Z2353897485', ""N'-(2,3-dimethylcyclohexyl)-N-[6-(methylamino)pyridin-3-yl]ethanediamide"", None]"	304.189926	1.2414799999999993	positive	enamdisc	pluskal_enamine_5009_O9_id
KQRCFQRQRAXPJW-JKSUJKDBSA-N	KQRCFQRQRAXPJW	OC1CC2CN(CC3CCCC3)Cc3cccnc3N2C1	O[C@@H]1C[C@H]2CN(CC3CCCC3)Cc3cccnc3N2C1	(4R,6S)-8-(cyclopentylmethyl)-2,8,14-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-trien-4-ol	['(4R,6S)-8-(cyclopentylmethyl)-2,8,14-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-trien-4-ol']	287.199762	1.59168	positive	enamdisc	pluskal_enamine_5009_O9_id
QMMYLFOPAUZNOD-UHFFFAOYSA-N	QMMYLFOPAUZNOD	CS(=O)(=O)C1CCCN(C(=O)NCCC2CCOCC2)CC1	CS(=O)(=O)C1CCCN(C(=O)NCCC2CCOCC2)CC1	Z2006485254	['Z2006485254', '4-methanesulfonyl-N-[2-(oxan-4-yl)ethyl]azepane-1-carboxamide', 'Z2006485254', '4-methanesulfonyl-N-[2-(oxan-4-yl)ethyl]azepane-1-carboxamide', None]	332.176978	1.4118	both	enamdisc	pluskal_enamine_5009_O9_id
QUMQOFVHPXCEPQ-UHFFFAOYSA-N	QUMQOFVHPXCEPQ	Cc1c(C(=O)NC2COc3cc(F)c(Br)cc32)nc(-c2cn(C)nc2)o1	Cc1c(C(=O)NC2COc3cc(F)c(Br)cc32)nc(-c2cn(C)nc2)o1	Z2001833254	['Z2001833254', 'N-(5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-5-methyl-2-(1-methyl-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide', 'Z2001833254', 'N-(5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-5-methyl-2-(1-methyl-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide', None]	420.023331	2.14206	positive	enamdisc	pluskal_enamine_5009_O10_id
NAQUUKOHQNOMNE-UHFFFAOYSA-N	NAQUUKOHQNOMNE	Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1	Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1	Z986184108	['Z986184108', 'N-(adamantan-2-yl)-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]acetamide', 'Z986184108', 'N-(adamantan-2-yl)-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]acetamide', None]	344.221226	2.346399999999999	positive	enamdisc	pluskal_enamine_5009_O10_id
RNDQAYHRFNLDBX-UHFFFAOYSA-N	RNDQAYHRFNLDBX	CCC1CCCCC1NC(=O)NC1CCCC(N)C1	CCC1CCCCC1NC(=O)NC1CCCC(N)C1	Z2361013980	['Z2361013980' '1-(3-aminocyclohexyl)-3-(2-ethylcyclohexyl)urea']	267.231063	2.5243	both	enamdisc	pluskal_enamine_5009_O10_id
XMCJNWSSIBAYMJ-UHFFFAOYSA-N	XMCJNWSSIBAYMJ	CCS(=O)(=O)c1ccc(CNC(=O)N2CCC2)s1	CCS(=O)(=O)c1ccc(CNC(=O)N2CCC2)s1	N-{[5-(ethanesulfonyl)thiophen-2-yl]methyl}azetidine-1-carboxamide	['N-{[5-(ethanesulfonyl)thiophen-2-yl]methyl}azetidine-1-carboxamide']	288.060234	1.29428	both	enamdisc	pluskal_enamine_5009_O10_id
ICTIVXVADVKUJU-UHFFFAOYSA-N	ICTIVXVADVKUJU	C=CCN(CC(=O)O)S(=O)(=O)c1cc(Cl)c(OC)cc1	C=CCN(CC(=O)O)S(=O)(=O)c1cc(Cl)c(OC)cc1	AKOS017817170	['AKOS017817170', 'Z1317739073', '2-[(3-Chloro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetic acid', '2-[N-(prop-2-en-1-yl)-3-chloro-4-methoxybenzenesulfonamido]acetic acid', 'AKOS017817170', '2-[N-(prop-2-en-1-yl)-3-chloro-4-methoxybenzenesulfonamido]acetic acid', None]	319.028121	1.03948	negative	enamdisc	pluskal_enamine_5009_O10_id
SEMWGLNGDMEVAA-UHFFFAOYSA-N	SEMWGLNGDMEVAA	Cc1nn2cc[nH]c(=O)c2c1C(=O)N(CC(C)C)CC(C)C	Cc1nn2cc[nH]c(=O)c2c1C(=O)N(CC(C)C)CC(C)C	Z4617337647	['Z4617337647', '2-methyl-N,N-bis(2-methylpropyl)-4-oxo-4H,5H-pyrazolo[1,5-a]pyrazine-3-carboxamide', 'Z4617337647', '2-methyl-N,N-bis(2-methylpropyl)-4-oxo-4H,5H-pyrazolo[1,5-a]pyrazine-3-carboxamide', None]	304.189926	2.661480000000001	both	enamdisc	pluskal_enamine_5009_O10_id
USKVKPVGIMKQKZ-UHFFFAOYSA-N	USKVKPVGIMKQKZ	Cc1nn(-c2ccccn2)c(NC(=O)N2CCCC(N3CCCC3=O)C2)c1	Cc1nn(-c2ccccn2)c(NC(=O)N2CCCC(N3CCCC3=O)C2)c1	Z1177071867	['Z1177071867', 'N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide', 'Z1177071867', 'N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide', None]	368.196074	1.5690899999999997	positive	enamdisc	pluskal_enamine_5009_O10_id
QSPOSMVVNJLVJP-UHFFFAOYSA-N	QSPOSMVVNJLVJP	O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1	O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1	AKOS033576469	['AKOS033576469', 'Z1744200476', '1-[4-(5-cyclopropyl-1H-pyrazol-3-yl)piperazin-1-yl]-3-(oxan-2-yl)propan-1-one', '1-[4-(3-cyclopropyl-1H-pyrazol-5-yl)piperazin-1-yl]-3-(oxan-2-yl)propan-1-one', 'AKOS033576469', '1-[4-(3-cyclopropyl-1H-pyrazol-5-yl)piperazin-1-yl]-3-(oxan-2-yl)propan-1-one', None]	332.221226	1.84968	positive	enamdisc	pluskal_enamine_5009_O10_id
CZVZHFVNJVONRS-UHFFFAOYSA-N	CZVZHFVNJVONRS	Cc1c(C)c2c(nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c2=O)s1	Cc1c(C)c2c(nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c2=O)s1	2-[({5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]-N-[2-(3-methylpiperidin-1-yl)ethyl]propanamide	['2-[({5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]-N-[2-(3-methylpiperidin-1-yl)ethyl]propanamide']	422.181018	3.378580000000002	both	enamdisc	pluskal_enamine_5009_O11_id
PXLXZGZYKGEZPZ-UHFFFAOYSA-N	PXLXZGZYKGEZPZ	CN(C)C1CN(C(=O)Nc2cc(N3CCOCC3)ccc2)C1	CN(C)C1CN(C(=O)Nc2cc(N3CCOCC3)ccc2)C1	Z1670099294	['Z1670099294', '3-(dimethylamino)-N-(3-morpholin-4-ylphenyl)azetidine-1-carboxamide', '3-(dimethylamino)-N-[3-(morpholin-4-yl)phenyl]azetidine-1-carboxamide', 'Z1670099294', '3-(dimethylamino)-N-[3-(morpholin-4-yl)phenyl]azetidine-1-carboxamide', None]	304.189926	0.5396800000000008	positive	enamdisc	pluskal_enamine_5009_O11_id
TXCUCBAXNJWZCA-UHFFFAOYSA-N	TXCUCBAXNJWZCA	Cc1c(C)sc(S(=O)(=O)NC(=O)CC2OCCCO2)c1	Cc1c(C)sc(S(=O)(=O)NC(=O)CC2OCCCO2)c1	N-[(4,5-dimethylthiophen-2-yl)sulfonyl]-2-(1,3-dioxan-2-yl)acetamide	['N-[(4,5-dimethylthiophen-2-yl)sulfonyl]-2-(1,3-dioxan-2-yl)acetamide']	319.054815	1.10551	both	enamdisc	pluskal_enamine_5009_O11_id
DQJWWXLMQVZSCW-UHFFFAOYSA-N	DQJWWXLMQVZSCW	Cc1c(C(=O)N2CCC(CC(=O)O)CC2)scn1	Cc1c(C(=O)N2CCC(CC(=O)O)CC2)scn1	AKOS017455160	"['AKOS017455160' 'Z1335064693'
 '2-[1-(4-Methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetic acid']"	268.088163	1.669	both	enamdisc	pluskal_enamine_5009_O11_id
AYNKFDVFQMBUIQ-UHFFFAOYSA-N	AYNKFDVFQMBUIQ	Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1	Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1	Z2450894053	['Z2450894053', 'N-{3-aminobicyclo[3.3.1]nonan-9-yl}-4-methyl-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide', 'Z2450894053', 'N-{3-aminobicyclo[3.3.1]nonan-9-yl}-4-methyl-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide', None]	332.221226	2.5732800000000013	both	enamdisc	pluskal_enamine_5009_O11_id
BOVCITDDFMKJNZ-UHFFFAOYSA-N	BOVCITDDFMKJNZ	COc1nc(N2CCN(C(=O)CC(C)(C)c3ccccc3)CC2)nc(C)c1	COc1nc(N2CCN(C(=O)CC(C)(C)c3ccccc3)CC2)nc(C)c1	AKOS033111243	['AKOS033111243', 'Z1148460142', '1-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one', 'AKOS033111243', '1-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one', None]	368.221226	1.85768	positive	enamdisc	pluskal_enamine_5009_O11_id
BFVWLRKHAIDGMW-UHFFFAOYSA-N	BFVWLRKHAIDGMW	Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1	Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1	Z2109795201	['Z2109795201', '2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-{tricyclo[5.2.1.0,2,6]decan-8-yl}piperidine-1-carboxamide', 'Z2109795201', '2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-{tricyclo[5.2.1.0,2,6]decan-8-yl}piperidine-1-carboxamide', None]	344.221226	3.329900000000002	positive	enamdisc	pluskal_enamine_5009_O11_id
SIHIYBRUESPNJD-UHFFFAOYSA-N	SIHIYBRUESPNJD	N#Cc1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1	N#Cc1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1	Z2942571568	['Z2942571568', '4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonyl}benzonitrile', 'Z2942571568', '4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonyl}benzonitrile', None]	288.068097	0.7418499999999999	positive	enamdisc	pluskal_enamine_5009_O11_id
VYEOSXYFNDBTHT-UHFFFAOYSA-N	VYEOSXYFNDBTHT	O=C1CCC(N2Cc3c(cc(C(=O)O)cc3)C2=O)C(=O)N1	O=C1CCC(N2Cc3c(cc(C(=O)O)cc3)C2=O)C(=O)N1	2171519-15-4	"['2171519-15-4'
 '2-(2,6-Dioxo-3-piperidyl)-3-oxo-isoindoline-5-carboxylic acid'
 '2-(2,6-Dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylic acid'
 'MFCD31735774'
 '2-(2,6-DIOXOPIPERIDIN-3-YL)-3-OXOISOINDOLINE-5-CARBOXYLIC ACID'
 '2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxylic acid'
 'AT36153' 'GS-9754' 'SY293313' 'EN300-1653367' 'Z3037766978'
 '2-(2,6-Dioxo-3-piperidyl)-3-oxoisoindoline-5-carboxylic Acid']"	288.074621	-0.0183299999999999	both	enamdisc	pluskal_enamine_5009_O12_id
AHCPUGQSEAEZJT-UHFFFAOYSA-N	AHCPUGQSEAEZJT	NS(=O)(=O)c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1	NS(=O)(=O)c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1	4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}benzene-1-sulfonamide	['4-{5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}benzene-1-sulfonamide']	369.039497	2.1470400000000005	negative	enamdisc	pluskal_enamine_5009_O12_id
BNDDVPHKVSPPFG-UHFFFAOYSA-N	BNDDVPHKVSPPFG	Cc1ccccc1C(C)(C)CNC(=O)NC1CCCOCC1	Cc1ccccc1C(C)(C)CNC(=O)NC1CCCOCC1	Z1601851106	['Z1601851106', '3-[2-methyl-2-(2-methylphenyl)propyl]-1-(oxepan-4-yl)urea', 'Z1601851106', '3-[2-methyl-2-(2-methylphenyl)propyl]-1-(oxepan-4-yl)urea', None]	304.215078	3.031500000000002	both	enamdisc	pluskal_enamine_5009_O12_id
CMGOVZXADHXBIP-UHFFFAOYSA-N	CMGOVZXADHXBIP	O=C(CNS(=O)(=O)c1ccccc1)N1CCCC1	O=C(CNS(=O)(=O)c1ccccc1)N1CCCC1	MLS000715804	['MLS000715804', 'CHEMBL1504629', 'HMS1690C07', 'HMS2647J18', 'AKOS000440816', 'SMR000277321', 'Z27752584', 'N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide', 'MLS000715804', 'N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide', None]	268.088163	0.4792899999999995	positive	enamdisc	pluskal_enamine_5009_O12_id
NBGLXLFHRSQYBL-UHFFFAOYSA-N	NBGLXLFHRSQYBL	O=C(c1ccc(F)cc1)N1CCCN(C(=O)c2csc(Cc3ccccc3)n2)CC1	O=C(c1ccc(F)cc1)N1CCCN(C(=O)c2csc(Cc3ccccc3)n2)CC1	Z383310342	['Z383310342', '1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-(4-fluorobenzoyl)-1,4-diazepane', 'Z383310342', '1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-(4-fluorobenzoyl)-1,4-diazepane', None]	423.141676	3.6424600000000025	positive	enamdisc	pluskal_enamine_5009_O12_id
QAUOHABZVNQJSE-UHFFFAOYSA-N	QAUOHABZVNQJSE	CN1CCN(C(=O)NCc2cc(N3CCN(C)CC3)ncc2)CC1	CN1CCN(C(=O)NCc2cc(N3CCN(C)CC3)ncc2)CC1	Z508135896	['Z508135896', '4-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-4-yl]methyl}piperazine-1-carboxamide', 'Z508135896', '4-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-4-yl]methyl}piperazine-1-carboxamide', None]	332.23246	-0.1449199999999972	both	enamdisc	pluskal_enamine_5009_O12_id
KDULBODPSHPHAP-UHFFFAOYSA-N	KDULBODPSHPHAP	O=S(=O)(c1c(Br)c2ccccc2s1)N1CCCC1	O=S(=O)(c1c(Br)c2ccccc2s1)N1CCCC1	Z3402401644	['Z3402401644', '1-[(3-bromo-1-benzothiophen-2-yl)sulfonyl]pyrrolidine', 'Z3402401644', '1-[(3-bromo-1-benzothiophen-2-yl)sulfonyl]pyrrolidine', None]	344.949283	2.9118700000000013	missing	enamdisc	pluskal_enamine_5009_O12_id
NQZHTDBEFONZOT-UHFFFAOYSA-N	NQZHTDBEFONZOT	CC(C)c1cc(S(=O)(=O)N(C)C(C)C(=O)O)c(Cl)cc1	CC(C)c1cc(S(=O)(=O)N(C)C(C)C(=O)O)c(Cl)cc1	AKOS026650074	['AKOS026650074', 'Z2066039700', '2-[N-methyl-2-chloro-5-(propan-2-yl)benzenesulfonamido]propanoic acid', 'AKOS026650074', '2-[N-methyl-2-chloro-5-(propan-2-yl)benzenesulfonamido]propanoic acid', None]	319.064507	2.39428	negative	enamdisc	pluskal_enamine_5009_O12_id
DPEAPDQPIHXDQN-CABCVRRESA-N	DPEAPDQPIHXDQN	Cc1ncc(C(=O)NC2c3ccccc3CC2O)cc1	Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	AKOS034796462	['AKOS034796462', 'Z1461627565', 'N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methylpyridine-3-carboxamide', 'AKOS034796462', 'N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methylpyridine-3-carboxamide', None]	268.121178	1.5592799999999998	both	enamdisc	pluskal_enamine_5009_O13_id
INBRXPIDTPWJRX-UHFFFAOYSA-N	INBRXPIDTPWJRX	Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1	Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1	AKOS013190487	['AKOS013190487', 'Z1165345654', '2-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]oxyacetic acid', '2-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}oxy)acetic acid', 'AKOS013190487', '2-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}oxy)acetic acid', None]	333.070465	1.4018099999999998	both	enamdisc	pluskal_enamine_5009_O13_id
SQSUXYQIKYWRGJ-UHFFFAOYSA-N	SQSUXYQIKYWRGJ	NC(=O)c1c(F)ccc(NC(=O)N2CCCCCC2c2noc(-c3ccccc3)n2)c1	NC(=O)c1c(F)ccc(NC(=O)N2CCCCCC2c2noc(-c3ccccc3)n2)c1	Z1626047540	['Z1626047540', 'N-(3-carbamoyl-4-fluorophenyl)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide', 'Z1626047540', 'N-(3-carbamoyl-4-fluorophenyl)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide', None]	423.170668	3.253750000000002	both	enamdisc	pluskal_enamine_5009_O13_id
HXBFMQRKRNKZNY-UHFFFAOYSA-N	HXBFMQRKRNKZNY	Cc1c2CCN(Cc3nccs3)C(C(=O)O)c2ccc1	Cc1c2CCN(Cc3nccs3)C(C(=O)O)c2ccc1	Z3346117182	['Z3346117182', '5-methyl-2-[(1,3-thiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid', 'Z3346117182', '5-methyl-2-[(1,3-thiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid', None]	288.093249	2.4166800000000004	positive	enamdisc	pluskal_enamine_5009_O13_id
WFCPDCJJNRUUBX-UHFFFAOYSA-N	WFCPDCJJNRUUBX	CNC(=O)Cc1ccc(NS(=O)(=O)c2c3ncccc3ccc2C)cc1	CNC(=O)Cc1ccc(NS(=O)(=O)c2c3ncccc3ccc2C)cc1	Z1614818679	['Z1614818679', 'N-methyl-2-[4-(7-methylquinoline-8-sulfonamido)phenyl]acetamide', 'Z1614818679', 'N-methyl-2-[4-(7-methylquinoline-8-sulfonamido)phenyl]acetamide', None]	369.114712	1.6060599999999998	both	enamdisc	pluskal_enamine_5009_O13_id
ZWDLJJWEPACWBK-UHFFFAOYSA-N	ZWDLJJWEPACWBK	COc1c(S(=O)(=O)Nc2c(Cl)c(Cl)ccc2)cc(C)cc1	COc1c(S(=O)(=O)Nc2c(Cl)c(Cl)ccc2)cc(C)cc1	N-(2,3-dichlorophenyl)-2-methoxy-5-methylbenzenesulfonamide	"['N-(2,3-dichlorophenyl)-2-methoxy-5-methylbenzenesulfonamide'
 'N-(2,3-dichlorophenyl)-2-methoxy-5-methylbenzene-1-sulfonamide'
 '723245-72-5' 'MLS000548881' 'CHEMBL1708561' 'HMS2273K18' 'AKOS016734334'
 'SMR000113437' 'AH-487/42822111' 'Z57611486']"	344.99932	3.105480000000002	missing	enamdisc	pluskal_enamine_5009_O13_id
RQQIDZCQBVVCIK-UHFFFAOYSA-N	RQQIDZCQBVVCIK	Cc1cc(F)c(S(=O)(=O)NC(=O)C2(C)COC2)cc1F	Cc1cc(F)c(S(=O)(=O)NC(=O)C2(C)COC2)cc1F	Z1644038516	['Z1644038516', 'N-(2,5-difluoro-4-methylbenzenesulfonyl)-3-methyloxetane-3-carboxamide', 'Z1644038516', 'N-(2,5-difluoro-4-methylbenzenesulfonyl)-3-methyloxetane-3-carboxamide', None]	305.053335	0.9519000000000002	negative	enamdisc	pluskal_enamine_5009_O13_id
MGWVNBLNHUAOKK-UHFFFAOYSA-N	MGWVNBLNHUAOKK	FC(F)(F)c1nc2ncnn2c(NCC2Cc3ccccc32)c1	FC(F)(F)c1nc2ncnn2c(NCC2Cc3ccccc32)c1	Z729078520	['Z729078520', 'N-({bicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', 'Z729078520', 'N-({bicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine', None]	319.10448	2.13595	both	enamdisc	pluskal_enamine_5009_O13_id
VYLFYRDYWSVWMD-UHFFFAOYSA-N	VYLFYRDYWSVWMD	Cc1c(F)cc(CNC(=O)C2CCN(C(=O)NC3CC(c4ccccc4)C3)CC2)cc1	Cc1c(F)cc(CNC(=O)C2CCN(C(=O)NC3CC(c4ccccc4)C3)CC2)cc1	Z1100900276	['Z1100900276', 'N4-[(3-fluoro-4-methylphenyl)methyl]-N1-(3-phenylcyclobutyl)piperidine-1,4-dicarboxamide', 'Z1100900276', 'N4-[(3-fluoro-4-methylphenyl)methyl]-N1-(3-phenylcyclobutyl)piperidine-1,4-dicarboxamide', None]	423.232205	3.953990000000003	both	enamdisc	pluskal_enamine_5009_O14_id
SVZNZIMJKDPQAB-UHFFFAOYSA-N	SVZNZIMJKDPQAB	Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1	Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1	Z995677950	['Z995677950', '2-(cyclopropylmethoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide', 'Z995677950', '2-(cyclopropylmethoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide', None]	288.093249	2.540180000000001	positive	enamdisc	pluskal_enamine_5009_O14_id
UWYOIYRTIRENAL-UHFFFAOYSA-N	UWYOIYRTIRENAL	Cc1c(N2CCN(C(=O)c3c(F)ccc(Cl)c3)CC2)cncc1	Cc1c(N2CCN(C(=O)c3c(F)ccc(Cl)c3)CC2)cncc1	AKOS033716636	['AKOS033716636', 'Z1985542863', '(5-Chloro-2-fluorophenyl)-[4-(4-methylpyridin-3-yl)piperazin-1-yl]methanone', '1-(5-chloro-2-fluorobenzoyl)-4-(4-methylpyridin-3-yl)piperazine', 'AKOS033716636', '1-(5-chloro-2-fluorobenzoyl)-4-(4-methylpyridin-3-yl)piperazine', None]	333.104418	2.654890000000001	positive	enamdisc	pluskal_enamine_5009_O14_id
WWINRHMGSMFOPG-UHFFFAOYSA-N	WWINRHMGSMFOPG	Nc1c(S(=O)(=O)N2CCCC(O)CC2)cc(Cl)cn1	Nc1c(S(=O)(=O)N2CCCC(O)CC2)cc(Cl)cn1	Z2218975830	['Z2218975830', '1-[(2-amino-5-chloropyridin-3-yl)sulfonyl]azepan-4-ol', 'Z2218975830', '1-[(2-amino-5-chloropyridin-3-yl)sulfonyl]azepan-4-ol', None]	305.06009	0.3640799999999998	positive	enamdisc	pluskal_enamine_5009_O14_id
PLDIECYCYNMISS-UHFFFAOYSA-N	PLDIECYCYNMISS	O=C(O)c1cc(CNS(=O)(=O)c2c(F)cc(F)cc2)c(F)cc1	O=C(O)c1cc(CNS(=O)(=O)c2c(F)cc(F)cc2)c(F)cc1	Z1738896301	['Z1738896301', '3-[(2,4-difluorobenzenesulfonamido)methyl]-4-fluorobenzoic acid', 'Z1738896301', '3-[(2,4-difluorobenzenesulfonamido)methyl]-4-fluorobenzoic acid', None]	345.028263	2.06317	negative	enamdisc	pluskal_enamine_5009_O14_id
SMZNETBEZTUFHT-UHFFFAOYSA-N	SMZNETBEZTUFHT	CN(C)C(=O)N1CCN(C(=O)c2c3sccc3ncn2)CC1	CN(C)C(=O)N1CCN(C(=O)c2c3sccc3ncn2)CC1	Z2621730428	['Z2621730428', 'N,N-dimethyl-4-{thieno[3,2-d]pyrimidine-4-carbonyl}piperazine-1-carboxamide', 'Z2621730428', 'N,N-dimethyl-4-{thieno[3,2-d]pyrimidine-4-carbonyl}piperazine-1-carboxamide', None]	319.110296	0.6475700000000002	positive	enamdisc	pluskal_enamine_5009_O14_id
CDLLQXYRAQDBBM-UHFFFAOYSA-N	CDLLQXYRAQDBBM	CC(C)CCNc1c2c(ncn1)CCCS2(=N)=O	CC(C)CCNc1c2c(ncn1)CCCS2(=N)=O	5-imino-4-[(3-methylbutyl)amino]-6H,7H,8H-5lambda6-thiopyrano[3,2-d]pyrimidin-5-one	['5-imino-4-[(3-methylbutyl)amino]-6H,7H,8H-5lambda6-thiopyrano[3,2-d]pyrimidin-5-one']	268.135782	1.74314	positive	enamdisc	pluskal_enamine_5009_O14_id
PZDJVOIOOWVSOI-UHFFFAOYSA-N	PZDJVOIOOWVSOI	CC(=O)N1CCC(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)CC1	CC(=O)N1CCC(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)CC1	Z88517719	['Z88517719', '1-acetyl-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide', 'Z88517719', '1-acetyl-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide', None]	369.114712	2.5642500000000013	both	enamdisc	pluskal_enamine_5009_O14_id
SCOUKYOATVSXLP-UHFFFAOYSA-N	SCOUKYOATVSXLP	CC(O)c1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1C	CC(O)c1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1C	Z3094472962	['Z3094472962', '1-{5-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]-4-methyl-4H-1,2,4-triazol-3-yl}ethan-1-ol', 'Z3094472962', '1-{5-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]-4-methyl-4H-1,2,4-triazol-3-yl}ethan-1-ol', None]	369.127089	-0.0249300000000001	both	enamdisc	pluskal_enamine_5009_O15_id
MACDVPQOCZTAPS-UHFFFAOYSA-N	MACDVPQOCZTAPS	Cn1ncc2c1ncnc2N1CCCC2(C=Cc3ccccc3O2)C1	Cn1ncc2c1ncnc2N1CCCC2(C=Cc3ccccc3O2)C1	Z2976507771	"['Z2976507771', ""1'-(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)spiro[chromene-2,3'-piperidine]"", ""1'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}spiro[chromene-2,3'-piperidine]"", 'Z2976507771', ""1'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}spiro[chromene-2,3'-piperidine]"", None]"	333.15896	1.4819499999999997	positive	enamdisc	pluskal_enamine_5009_O15_id
JBDQULOHURYABT-UHFFFAOYSA-N	JBDQULOHURYABT	N#CC1(C(=O)N2CCOc3c(C2)c(F)ccc3)CCCC1	N#CC1(C(=O)N2CCOc3c(C2)c(F)ccc3)CCCC1	Z2013124495	['Z2013124495', '1-(6-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile', 'Z2013124495', '1-(6-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile', None]	288.127406	2.11356	missing	enamdisc	pluskal_enamine_5009_O15_id
JSLHXRQAPRKMDO-UHFFFAOYSA-N	JSLHXRQAPRKMDO	Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1	Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1	Z1738594718	['Z1738594718', '2-(2,4-difluorobenzenesulfonamido)-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid', 'Z1738594718', '2-(2,4-difluorobenzenesulfonamido)-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid', None]	345.059483	0.5097800000000001	both	enamdisc	pluskal_enamine_5009_O15_id
QPEPRAAJQFGKRN-UHFFFAOYSA-N	QPEPRAAJQFGKRN	Cc1nc2c(cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)cc2)s1	Cc1nc2c(cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)cc2)s1	Z4884575469	['Z4884575469', '2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide', 'Z4884575469', '2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide', None]	423.955096	2.7689700000000004	negative	enamdisc	pluskal_enamine_5009_O15_id
MWMDSGIYMIUZRK-UHFFFAOYSA-N	MWMDSGIYMIUZRK	CN(CCn1cccn1)C(=O)c1c2nc(C(F)F)[nH]c2ccc1	CN(CCn1cccn1)C(=O)c1c2nc(C(F)F)[nH]c2ccc1	Z2953782331	['Z2953782331', '2-(difluoromethyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,3-benzodiazole-4-carboxamide', 'Z2953782331', '2-(difluoromethyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,3-benzodiazole-4-carboxamide', None]	319.124467	1.93136	both	enamdisc	pluskal_enamine_5009_O15_id
FIJPVSMRWUXXLD-UHFFFAOYSA-N	FIJPVSMRWUXXLD	c1ccc(NCc2cc(N3CCCCC3)ncc2)nc1	c1ccc(NCc2cc(N3CCCCC3)ncc2)nc1	N-{[2-(piperidin-1-yl)pyridin-4-yl]methyl}pyridin-2-amine	['N-{[2-(piperidin-1-yl)pyridin-4-yl]methyl}pyridin-2-amine']	268.168797	2.26307	positive	enamdisc	pluskal_enamine_5009_O15_id
FJPFFHFNHGNHDF-UHFFFAOYSA-N	FJPFFHFNHGNHDF	O=C(NC1CC1)C1CCCN1c1ncc(C(F)(F)F)s1	O=C(NC1CC1)C1CCCN1c1ncc(C(F)(F)F)s1	Z1840265038	['Z1840265038', 'N-cyclopropyl-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide', 'Z1840265038', 'N-cyclopropyl-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide', None]	305.080968	1.97398	positive	enamdisc	pluskal_enamine_5009_O15_id
LCPFZBIGAKGZPD-UHFFFAOYSA-N	LCPFZBIGAKGZPD	CC1CCN(C(=O)CN2CCCC2(C)C(=O)O)CC1	CC1CCN(C(=O)CN2CCCC2(C)C(=O)O)CC1	AKOS013693994	"['AKOS013693994' 'Z1224477134'
 '2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid']"	268.178693	1.1839999999999995	positive	enamdisc	pluskal_enamine_5009_O16_id
GPGVBBUXRGMBNN-UHFFFAOYSA-N	GPGVBBUXRGMBNN	CC1OCCC1C(=O)Nc1cc2c(cc1)CCN(C)C2=O	CC1OCCC1C(=O)Nc1cc2c(cc1)CCN(C)C2=O	AKOS031133395	['AKOS031133395', 'Z1575882885', '2-methyl-N-(2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxolane-3-carboxamide', 'AKOS031133395', '2-methyl-N-(2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxolane-3-carboxamide', None]	288.147392	1.18817	positive	enamdisc	pluskal_enamine_5009_O16_id
PFTMILONYNJOQE-UHFFFAOYSA-N	PFTMILONYNJOQE	Cn1cc(C2CCCCN2C(=O)c2cn(-c3cc(Cl)ccc3)cn2)cn1	Cn1cc(C2CCCCN2C(=O)c2cn(-c3cc(Cl)ccc3)cn2)cn1	Z1757061275	['Z1757061275', '1-[1-(3-chlorophenyl)-1H-imidazole-4-carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)piperidine', 'Z1757061275', '1-[1-(3-chlorophenyl)-1H-imidazole-4-carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)piperidine', None]	369.135638	3.327170000000001	positive	enamdisc	pluskal_enamine_5009_O16_id
PIXUCUDPUJKUKL-UHFFFAOYSA-N	PIXUCUDPUJKUKL	CC(C(=O)NC1CCOc2ccccc21)n1cc(Cl)cn1	CC(C(=O)NC1CCOc2ccccc21)n1cc(Cl)cn1	Z735410366	['Z735410366', '2-(4-chloro-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-4-yl)propanamide', 'Z735410366', '2-(4-chloro-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-4-yl)propanamide', None]	305.093104	2.2203800000000005	negative	enamdisc	pluskal_enamine_5009_O16_id
YYLPVAPDOXQAQK-UHFFFAOYSA-N	YYLPVAPDOXQAQK	O=C(O)CC(NC(=O)Cn1c(=O)[nH]c2ccccc21)c1cccs1	O=C(O)CC(NC(=O)Cn1c(=O)[nH]c2ccccc21)c1cccs1	Z647310588	['Z647310588', '3-[2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamido]-3-(thiophen-2-yl)propanoic acid', 'Z647310588', '3-[2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetamido]-3-(thiophen-2-yl)propanoic acid', None]	345.078327	2.14006	both	enamdisc	pluskal_enamine_5009_O16_id
XABYQIYSMWQCCU-UHFFFAOYSA-N	XABYQIYSMWQCCU	CCOc1c(C(=O)O)cc(S(=O)(=O)Nc2cc(N3CCOCC3)cc(F)c2)cc1	CCOc1c(C(=O)O)cc(S(=O)(=O)Nc2cc(N3CCOCC3)cc(F)c2)cc1	Z1081438936	['Z1081438936', '2-ethoxy-5-{[3-fluoro-5-(morpholin-4-yl)phenyl]sulfamoyl}benzoic acid', 'Z1081438936', '2-ethoxy-5-{[3-fluoro-5-(morpholin-4-yl)phenyl]sulfamoyl}benzoic acid', None]	424.110436	1.17365	both	enamdisc	pluskal_enamine_5009_O16_id
IZSANSAFTJSXIK-UHFFFAOYSA-N	IZSANSAFTJSXIK	CN1CCC(CN(C)c2nc(-c3cnccc3)nc3ccccc23)C1	CN1CCC(CN(C)c2nc(-c3cnccc3)nc3ccccc23)C1	Z1124157850	['Z1124157850', 'N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yl)quinazolin-4-amine', 'Z1124157850', 'N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yl)quinazolin-4-amine', None]	333.195346	1.8906499999999995	positive	enamdisc	pluskal_enamine_5009_O16_id
VLEJBRDPIGTZCA-UHFFFAOYSA-N	VLEJBRDPIGTZCA	CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C	CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C	10-[(2,3-dimethylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-one	['10-[(2,3-dimethylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-one']	319.135448	2.3898400000000004	positive	enamdisc	pluskal_enamine_5009_O16_id
TUQNLDYNAWVTLK-UHFFFAOYSA-N	TUQNLDYNAWVTLK	O=S(=O)(Cc1cn(CCF)nc1)c1ccccn1	O=S(=O)(Cc1cn(CCF)nc1)c1ccccn1	Z2982444202	['Z2982444202', '2-{[1-(2-fluoroethyl)-1H-pyrazol-4-yl]methanesulfonyl}pyridine', 'Z2982444202', '2-{[1-(2-fluoroethyl)-1H-pyrazol-4-yl]methanesulfonyl}pyridine', None]	269.063426	1.0587800000000005	positive	enamdisc	pluskal_enamine_5009_O17_id
TXOHVEWNXHFYPP-UHFFFAOYSA-N	TXOHVEWNXHFYPP	O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1	O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1	AKOS033439744	['AKOS033439744', 'Z1576323811', '3-{[1-(oxane-2-carbonyl)piperidin-4-yl]methyl}pyridine', 'AKOS033439744', '3-{[1-(oxane-2-carbonyl)piperidin-4-yl]methyl}pyridine', None]	288.183778	2.377090000000001	positive	enamdisc	pluskal_enamine_5009_O17_id
ZAPSZXLQWKEODM-UHFFFAOYSA-N	ZAPSZXLQWKEODM	O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	N-{5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-3-(pyrrolidin-3-yl)propanamide	['N-{5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-3-(pyrrolidin-3-yl)propanamide']	369.166412	1.8812800000000005	both	enamdisc	pluskal_enamine_5009_O17_id
QBUBZKCMPNAISH-UHFFFAOYSA-N	QBUBZKCMPNAISH	O=C(Cc1c[nH]c2c1cccn2)N1CCc2c(C(F)(F)F)cccc21	O=C(Cc1c[nH]c2c1cccn2)N1CCc2c(C(F)(F)F)cccc21	Z1676191095	['Z1676191095', '2-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1-[4-(trifluoromethyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one', 'Z1676191095', '2-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1-[4-(trifluoromethyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one', None]	345.108897	2.7403400000000007	both	enamdisc	pluskal_enamine_5009_O17_id
VOWGYGJTEUKKCN-UHFFFAOYSA-N	VOWGYGJTEUKKCN	CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1	CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1	Z1603666063	['Z1603666063', '2-(2-fluorophenyl)-2-{[1-(propan-2-yl)-1H-pyrazol-3-yl]formamido}acetic acid', 'Z1603666063', '2-(2-fluorophenyl)-2-{[1-(propan-2-yl)-1H-pyrazol-3-yl]formamido}acetic acid', None]	305.11757	2.04938	both	enamdisc	pluskal_enamine_5009_O17_id
WNDSAUDWDXZVGB-UHFFFAOYSA-N	WNDSAUDWDXZVGB	CCOC1(C)CCN(C(=O)c2nccc(N3CCOCC3)c2)CC1	CCOC1(C)CCN(C(=O)c2nccc(N3CCOCC3)c2)CC1	AKOS033808447	['AKOS033808447', '4-[2-(4-ethoxy-4-methylpiperidine-1-carbonyl)pyridin-4-yl]morpholine', 'AKOS033808447', '4-[2-(4-ethoxy-4-methylpiperidine-1-carbonyl)pyridin-4-yl]morpholine', None]	333.205242	1.51408	positive	enamdisc	pluskal_enamine_5009_O17_id
AAKRPNIMPXZCJY-UHFFFAOYSA-N	AAKRPNIMPXZCJY	COC(C)c1nsc(NCc2cc(N3CCCC3)ncc2)n1	COC(C)c1nsc(NCc2cc(N3CCCC3)ncc2)n1	Z2010459042	['Z2010459042', '3-(1-methoxyethyl)-N-{[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl}-1,2,4-thiadiazol-5-amine', 'Z2010459042', '3-(1-methoxyethyl)-N-{[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl}-1,2,4-thiadiazol-5-amine', None]	319.146681	1.98216	both	enamdisc	pluskal_enamine_5009_O17_id
MPUYXYWJIHWHKA-UHFFFAOYSA-N	MPUYXYWJIHWHKA	Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1	Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1	Z1140891224	['Z1140891224', 'N-(2,3-dichlorophenyl)-2-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl}propanamide', 'Z1140891224', 'N-(2,3-dichlorophenyl)-2-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl}propanamide', None]	424.143281	3.5884000000000027	positive	enamdisc	pluskal_enamine_5009_O17_id
NLSHEVLQGUDYPS-UHFFFAOYSA-N	NLSHEVLQGUDYPS	NC(=O)C1CCCN(c2ccc(C(=O)N3CCC(c4cc5ccccc5[nH]4)CC3)cc2)C1	NC(=O)C1CCCN(c2ccc(C(=O)N3CCC(c4cc5ccccc5[nH]4)CC3)cc2)C1	Z909179208	['Z909179208', '1-{4-[4-(1H-indol-2-yl)piperidine-1-carbonyl]phenyl}piperidine-3-carboxamide', 'Z909179208', '1-{4-[4-(1H-indol-2-yl)piperidine-1-carbonyl]phenyl}piperidine-3-carboxamide', None]	430.236876	2.970950000000001	both	enamdisc	pluskal_enamine_5009_O18_id
FJHASGBDSFRMBC-UHFFFAOYSA-N	FJHASGBDSFRMBC	O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1	O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1	AKOS033686729	['AKOS033686729', 'Z1950235590', 'N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-pyrazin-2-ylpropanamide', 'N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(pyrazin-2-yl)propanamide', 'AKOS033686729', 'N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(pyrazin-2-yl)propanamide', None]	288.195011	1.3450899999999997	positive	enamdisc	pluskal_enamine_5009_O18_id
DMFCMDXNOIVPQM-UHFFFAOYSA-N	DMFCMDXNOIVPQM	O=C(O)C1(NS(=O)(=O)c2ccccc2)CCCC1	O=C(O)C1(NS(=O)(=O)c2ccccc2)CCCC1	1-[(phenylsulfonyl)amino]cyclopentanecarboxylic acid	"['1-[(phenylsulfonyl)amino]cyclopentanecarboxylic acid' '6949-80-0'
 '1-(benzenesulfonamido)cyclopentane-1-carboxylic acid'
 '1-BENZENESULFONAMIDOCYCLOPENTANE-1-CARBOXYLIC ACID' 'NSC22853'
 'SCHEMBL14676227' 'DTXSID50281741' 'NSC-22853' 'G53695' 'EN300-7544072'
 'Z385443222']"	269.072179	1.2542899999999997	negative	enamdisc	pluskal_enamine_5009_O18_id
RXZZTHJMVRIRJH-UHFFFAOYSA-N	RXZZTHJMVRIRJH	CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F	CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F	Z225881162	['Z225881162', '2-(cyclopent-2-en-1-yl)-N-{1-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]ethyl}acetamide', 'Z225881162', '2-(cyclopent-2-en-1-yl)-N-{1-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]ethyl}acetamide', None]	319.149619	3.4817700000000027	both	enamdisc	pluskal_enamine_5009_O18_id
MMROCWSYKCWCTQ-UHFFFAOYSA-N	MMROCWSYKCWCTQ	Cc1c(OCC(O)CNC2CCCC23CCOCC3)c(C)ccc1	Cc1c(OCC(O)CNC2CCCC23CCOCC3)c(C)ccc1	AKOS033726715	['AKOS033726715', '1-(2,6-dimethylphenoxy)-3-({8-oxaspiro[4.5]decan-1-yl}amino)propan-2-ol', 'AKOS033726715', '1-(2,6-dimethylphenoxy)-3-({8-oxaspiro[4.5]decan-1-yl}amino)propan-2-ol', None]	333.230394	2.41021	positive	enamdisc	pluskal_enamine_5009_O18_id
GYNDSTMFNFGIHT-UHFFFAOYSA-N	GYNDSTMFNFGIHT	CCc1cccc(C)c1NS(=O)(=O)c1cnc2CCCn12	CCc1cccc(C)c1NS(=O)(=O)c1cnc2CCCn12	N-(2-ethyl-6-methylphenyl)-5H,6H,7H-pyrrolo[1,2-a]imidazole-3-sulfonamide	['N-(2-ethyl-6-methylphenyl)-5H,6H,7H-pyrrolo[1,2-a]imidazole-3-sulfonamide']	305.119798	1.84817	positive	enamdisc	pluskal_enamine_5009_O18_id
XPWDIJPSVOKBNM-UHFFFAOYSA-N	XPWDIJPSVOKBNM	Cn1nc(C(=O)N2CCC(Oc3ccccc3Cl)C2)cc1C1CC1	Cn1nc(C(=O)N2CCC(Oc3ccccc3Cl)C2)cc1C1CC1	AKOS033382583	['AKOS033382583', '3-[3-(2-chlorophenoxy)pyrrolidine-1-carbonyl]-5-cyclopropyl-1-methyl-1H-pyrazole', 'AKOS033382583', '3-[3-(2-chlorophenoxy)pyrrolidine-1-carbonyl]-5-cyclopropyl-1-methyl-1H-pyrazole', None]	345.124405	2.6725700000000003	positive	enamdisc	pluskal_enamine_5009_O18_id
BWKARXVZIHSIOR-UHFFFAOYSA-N	BWKARXVZIHSIOR	COc1c(OC)cc2c(=O)[nH]c(CN3CCCC(n4ccnc4)C3)nc2c1	COc1c(OC)cc2c(=O)[nH]c(CN3CCCC(n4ccnc4)C3)nc2c1	AKOS033063962	['AKOS033063962', 'Z1127151045', '2-{[3-(1H-imidazol-1-yl)piperidin-1-yl]methyl}-6,7-dimethoxy-3,4-dihydroquinazolin-4-one', 'AKOS033063962', '2-{[3-(1H-imidazol-1-yl)piperidin-1-yl]methyl}-6,7-dimethoxy-3,4-dihydroquinazolin-4-one', None]	369.18009	1.4658399999999991	both	enamdisc	pluskal_enamine_5009_O18_id
WNWZOZYZVUKTBQ-UHFFFAOYSA-N	WNWZOZYZVUKTBQ	Cn1cccc1C1CCCCCN1C(=O)CNC(=O)CC(C)(C)C	Cn1cccc1C1CCCCCN1C(=O)CNC(=O)CC(C)(C)C	AKOS034593479	['AKOS034593479', 'Z804343286', '3,3-dimethyl-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]butanamide', '3,3-dimethyl-N-{2-[2-(1-methyl-1H-pyrrol-2-yl)azepan-1-yl]-2-oxoethyl}butanamide', 'AKOS034593479', '3,3-dimethyl-N-{2-[2-(1-methyl-1H-pyrrol-2-yl)azepan-1-yl]-2-oxoethyl}butanamide', None]	333.241627	2.966490000000001	positive	enamdisc	pluskal_enamine_5009_O19_id
GGZFLIJWXWNYSR-UHFFFAOYSA-N	GGZFLIJWXWNYSR	CN1CCCC(N2CCNCC2=O)C1	CN1CCCC(N2CCNCC2=O)C1	1-(1-methylpiperidin-3-yl)piperazin-2-one	"['1-(1-methylpiperidin-3-yl)piperazin-2-one' '1343633-79-3'
 'AKOS013892433' 'EN300-125009'
 '1-(1-methylpiperidin-3-yl)piperazin-2-one dihydrochloride'
 '1432678-95-9'
 '1-(1-methylpiperidin-3-yl)piperazin-2-one;dihydrochloride'
 'EN300-126956' '1-(1-methylpiperidin-3-yl)piperazin-2-onedihydrochloride'
 'Z2417561078']"	197.152812	-0.4875999999999993	positive	enamdisc	pluskal_enamine_5009_O19_id
BHYGRVCHZOGSLV-UHFFFAOYSA-N	BHYGRVCHZOGSLV	CC1CCN(c2ncc(C(=O)Nc3cn(CC4CCCO4)nc3)cc2)CC1	CC1CCN(c2ncc(C(=O)Nc3cn(CC4CCCO4)nc3)cc2)CC1	AKOS033007707	['AKOS033007707', 'Z1049349600', '6-(4-methylpiperidin-1-yl)-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide', 'AKOS033007707', '6-(4-methylpiperidin-1-yl)-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide', None]	369.216475	2.12977	positive	enamdisc	pluskal_enamine_5009_O19_id
OBLZSTMRCSSZGH-UHFFFAOYSA-N	OBLZSTMRCSSZGH	Cc1c2[nH]cc(CC(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)c2ccc1	Cc1c2[nH]cc(CC(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)c2ccc1	Z1384824898	['Z1384824898', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(7-methyl-1H-indol-3-yl)acetamide', 'Z1384824898', 'N-(3-bromo-5-cyanobenzenesulfonyl)-2-(7-methyl-1H-indol-3-yl)acetamide', None]	430.993924	2.4575400000000007	negative	enamdisc	pluskal_enamine_5009_O19_id
KSLWOHGAIPQVGZ-UHFFFAOYSA-N	KSLWOHGAIPQVGZ	COCC1CCN(C(=O)NCc2ccc(-c3csc(C)n3)cc2)C1	COCC1CCN(C(=O)NCc2ccc(-c3csc(C)n3)cc2)C1	AKOS033191213	['AKOS033191213', 'Z1249263724', '3-(methoxymethyl)-N-{[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl}pyrrolidine-1-carboxamide', 'AKOS033191213', '3-(methoxymethyl)-N-{[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl}pyrrolidine-1-carboxamide', None]	345.151098	2.806980000000001	positive	enamdisc	pluskal_enamine_5009_O19_id
KCJRDMMCXHWBPG-UHFFFAOYSA-N	KCJRDMMCXHWBPG	Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1	Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1	Z1683375523	['Z1683375523', '3-methyl-2-{5-[(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine', 'Z1683375523', '3-methyl-2-{5-[(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine', None]	305.152812	3.5037600000000024	positive	enamdisc	pluskal_enamine_5009_O19_id
LJKNRTQVTWXDBE-UHFFFAOYSA-N	LJKNRTQVTWXDBE	CCC(NC(=O)c1cc(C(=O)O)ccc1)c1noc(C)n1	CCC(NC(=O)c1cc(C(=O)O)ccc1)c1noc(C)n1	Z1537406194	['Z1537406194', '3-{[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]carbamoyl}benzoic acid', 'Z1537406194', '3-{[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]carbamoyl}benzoic acid', None]	289.106256	1.73848	both	enamdisc	pluskal_enamine_5009_O19_id
AAPOCPWDQZSQRR-AWEZNQCLSA-N	AAPOCPWDQZSQRR	CC(C)N(C)C(=O)NC(Cc1c[nH]c2c1cc(O)cc2)C(=O)O	CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O	Z3290599114	['Z3290599114', '(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-{[methyl(propan-2-yl)carbamoyl]amino}propanoic acid', 'Z3290599114', '(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-{[methyl(propan-2-yl)carbamoyl]amino}propanoic acid', None]	319.153206	0.9734600000000002	both	enamdisc	pluskal_enamine_5009_O19_id
JHBLAGWEVRVMEZ-UHFFFAOYSA-N	JHBLAGWEVRVMEZ	O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NC2CCC(CO)CC2)cc1	O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NC2CCC(CO)CC2)cc1	Z1530137483	['Z1530137483', '4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(1s,4s)-4-(hydroxymethyl)cyclohexyl]benzene-1-sulfonamide', 'Z1530137483', '4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(1s,4s)-4-(hydroxymethyl)cyclohexyl]benzene-1-sulfonamide', None]	431.047332	2.9705700000000013	negative	enamdisc	pluskal_enamine_5009_O20_id
KWLLCXZCWYTPQJ-UHFFFAOYSA-N	KWLLCXZCWYTPQJ	CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1	CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1	Z408682656	['Z408682656', 'N-ethyl-N-methyl-1,5-diphenyl-1H-pyrazole-3-carboxamide', 'Z408682656', 'N-ethyl-N-methyl-1,5-diphenyl-1H-pyrazole-3-carboxamide', None]	305.152812	3.006460000000001	positive	enamdisc	pluskal_enamine_5009_O20_id
JYVWXOARLHWOPS-UHFFFAOYSA-N	JYVWXOARLHWOPS	CCOC(=O)C(N)C(=O)Nc1ccc(CN2C(=O)CNC2=O)cc1	CCOC(=O)C(N)C(=O)Nc1ccc(CN2C(=O)CNC2=O)cc1	ethyl 2-amino-2-({4-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl}carbamoyl)acetate hydrochloride	['ethyl 2-amino-2-({4-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl}carbamoyl)acetate hydrochloride']	334.12772	-0.8680199999999987	missing	enamdisc	pluskal_enamine_5009_O20_id
PBMLMYFIOULLPF-UHFFFAOYSA-N	PBMLMYFIOULLPF	N#Cc1c(C(=O)Nc2cc3c(cc2)nc(-c2ccco2)[nH]3)scc1	N#Cc1c(C(=O)Nc2cc3c(cc2)nc(-c2ccco2)[nH]3)scc1	Z963622704	['Z963622704', '3-cyano-N-[2-(furan-2-yl)-1H-1,3-benzodiazol-5-yl]thiophene-2-carboxamide', 'Z963622704', '3-cyano-N-[2-(furan-2-yl)-1H-1,3-benzodiazol-5-yl]thiophene-2-carboxamide', None]	334.052447	2.7099100000000007	both	enamdisc	pluskal_enamine_5009_O20_id
XRPZKHQBCMGRBS-UHFFFAOYSA-N	XRPZKHQBCMGRBS	COc1cc(OC)nc(NCc2cc(N3CCCC(O)C3)ncc2)n1	COc1cc(OC)nc(NCc2cc(N3CCCC(O)C3)ncc2)n1	Z2092851951	['Z2092851951', '1-(4-{[(4,6-dimethoxypyrimidin-2-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol', 'Z2092851951', '1-(4-{[(4,6-dimethoxypyrimidin-2-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol', None]	345.18009	-0.2787499999999989	both	enamdisc	pluskal_enamine_5009_O20_id
LQFFNUNWDXAQFW-UHFFFAOYSA-N	LQFFNUNWDXAQFW	Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1	Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1	Z339037834	['Z339037834', '4-(1H-imidazol-1-yl)-N-methyl-N-[1-(4-methylphenyl)ethyl]benzamide', 'Z339037834', '4-(1H-imidazol-1-yl)-N-methyl-N-[1-(4-methylphenyl)ethyl]benzamide', None]	319.168462	3.659780000000002	positive	enamdisc	pluskal_enamine_5009_O20_id
FFIHZFDVWXPSRW-UHFFFAOYSA-N	FFIHZFDVWXPSRW	CCc1cccc(C)c1NS(=O)(=O)c1ccccc1C	CCc1cccc(C)c1NS(=O)(=O)c1ccccc1C	N-(2-ethyl-6-methylphenyl)-2-methylbenzenesulfonamide	['N-(2-ethyl-6-methylphenyl)-2-methylbenzenesulfonamide', 'AKOS012298935', 'AO-548/43179554', 'Z1067812170', 'N-(2-ethyl-6-methylphenyl)-2-methylbenzene-1-sulfonamide', 'N-(2-ethyl-6-methylphenyl)-2-methylbenzenesulfonamide', 'N-(2-ethyl-6-methylphenyl)-2-methylbenzene-1-sulfonamide', None]	289.11365	3.0138900000000017	missing	enamdisc	pluskal_enamine_5009_O20_id
RVZVZHINAQJAEX-UHFFFAOYSA-N	RVZVZHINAQJAEX	O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1	O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1	AKOS012128064	['AKOS012128064', 'Z1021371446', '3-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]benzoic acid', '3-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]benzoic acid', 'AKOS012128064', '3-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]benzoic acid', None]	269.116427	1.6761499999999998	both	enamdisc	pluskal_enamine_5009_O20_id
YFDSDJKRAURUBG-UHFFFAOYSA-N	YFDSDJKRAURUBG	CCS(=O)(=O)N1CCC(NC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1	CCS(=O)(=O)N1CCC(NC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1	Z1632048167	['Z1632048167', 'N-[1-(ethanesulfonyl)piperidin-4-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide', 'Z1632048167', 'N-[1-(ethanesulfonyl)piperidin-4-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide', None]	432.19436	1.6975699999999994	both	enamdisc	pluskal_enamine_5009_O21_id
HEUVXVACFJXNQW-UHFFFAOYSA-N	HEUVXVACFJXNQW	O=C(O)C1CCCN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1	O=C(O)C1CCCN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1	Z2437509424	['Z2437509424', '1-{[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl}piperidine-3-carboxylic acid', 'Z2437509424', '1-{[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl}piperidine-3-carboxylic acid', None]	346.081027	0.0269000000000006	negative	enamdisc	pluskal_enamine_5009_O21_id
RYBRNCLQUAMMNZ-UHFFFAOYSA-N	RYBRNCLQUAMMNZ	CC(C)CC1C(=O)NCCN1C(=O)c1cc(=O)[nH]c(C(C)C)c1	CC(C)CC1C(=O)NCCN1C(=O)c1cc(=O)[nH]c(C(C)C)c1	Z1781103286	['Z1781103286', '4-[2-hydroxy-6-(propan-2-yl)pyridine-4-carbonyl]-3-(2-methylpropyl)piperazin-2-one', 'Z1781103286', '4-[2-hydroxy-6-(propan-2-yl)pyridine-4-carbonyl]-3-(2-methylpropyl)piperazin-2-one', None]	319.189592	2.2754700000000003	both	enamdisc	pluskal_enamine_5009_O21_id
CBHCCGZMHUZVKQ-UHFFFAOYSA-N	CBHCCGZMHUZVKQ	Cc1c(F)ccc(-c2noc(C(C)N3CCOC(C)C3)n2)c1	Cc1c(F)ccc(-c2noc(C(C)N3CCOC(C)C3)n2)c1	Z432723586	['Z432723586', '4-{1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylmorpholine', 'Z432723586', '4-{1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylmorpholine', None]	305.153955	2.4763800000000007	positive	enamdisc	pluskal_enamine_5009_O21_id
FCXUNUMJANQKML-UHFFFAOYSA-N	FCXUNUMJANQKML	COc1c(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc(C)cc1	COc1c(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc(C)cc1	N-(4-{[(2-methoxy-5-methylphenyl)sulfonyl]amino}phenyl)acetamide	['N-(4-{[(2-methoxy-5-methylphenyl)sulfonyl]amino}phenyl)acetamide', 'N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]phenyl]acetamide', 'AH-487/42822122', 'SR-01000285029', 'SR-01000285029-1', 'Z57611500', 'N-[4-(2-methoxy-5-methylbenzenesulfonamido)phenyl]acetamide', 'N-(4-{[(2-methoxy-5-methylphenyl)sulfonyl]amino}phenyl)acetamide', 'N-[4-(2-methoxy-5-methylbenzenesulfonamido)phenyl]acetamide', None]	334.098728	1.3764699999999992	both	enamdisc	pluskal_enamine_5009_O21_id
GEKPTMGTDQSYRN-UHFFFAOYSA-N	GEKPTMGTDQSYRN	O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1	O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1	2-(1-hydroxycyclohexyl)-N-[2-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)ethyl]acetamide	['2-(1-hydroxycyclohexyl)-N-[2-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)ethyl]acetamide']	269.137556	0.9520799999999998	both	enamdisc	pluskal_enamine_5009_O21_id
VFEORGKXZYAIGS-LBPRGKRZSA-N	VFEORGKXZYAIGS	Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCCC(C(=O)O)C2)o1	Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1	AKOS025414010	['AKOS025414010', 'Z1095149868', '(3S)-1-[5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carbonyl]piperidine-3-carboxylic acid', 'AKOS025414010', '(3S)-1-[5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carbonyl]piperidine-3-carboxylic acid', None]	370.119857	1.0918899999999998	both	enamdisc	pluskal_enamine_5009_O21_id
QQQLGYAVEPALIJ-UHFFFAOYSA-N	QQQLGYAVEPALIJ	CCCN(CC(=O)O)C(=O)c1ccc(-n2cnnn2)cc1	CCCN(CC(=O)O)C(=O)c1ccc(-n2cnnn2)cc1	AKOS010239628	['AKOS010239628', '2-[propyl-[4-(tetrazol-1-yl)benzoyl]amino]acetic acid', 'Z728849666', '2-{N-propyl-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]formamido}acetic acid', 'AKOS010239628', '2-{N-propyl-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]formamido}acetic acid', None]	289.117489	0.3543799999999992	negative	enamdisc	pluskal_enamine_5009_O21_id
NNDYALMLZIOLLV-UHFFFAOYSA-N	NNDYALMLZIOLLV	CCNc1nccc(-c2nc(C3CCOCC3)cs2)c1	CCNc1nccc(-c2nc(C3CCOCC3)cs2)c1	Z2234689768	['Z2234689768', 'N-ethyl-4-[4-(oxan-4-yl)-1,3-thiazol-2-yl]pyridin-2-amine', 'Z2234689768', 'N-ethyl-4-[4-(oxan-4-yl)-1,3-thiazol-2-yl]pyridin-2-amine', None]	289.124883	2.715560000000001	positive	enamdisc	pluskal_enamine_5009_O22_id
QPFZGVCWDLGXAC-UHFFFAOYSA-N	QPFZGVCWDLGXAC	O=C(O)Cc1cc(C(=O)Nc2ncc(CC3CCCO3)s2)ccc1	O=C(O)Cc1cc(C(=O)Nc2ncc(CC3CCCO3)s2)ccc1	Z3173822067	['Z3173822067', '2-[3-({5-[(oxolan-2-yl)methyl]-1,3-thiazol-2-yl}carbamoyl)phenyl]acetic acid', 'Z3173822067', '2-[3-({5-[(oxolan-2-yl)methyl]-1,3-thiazol-2-yl}carbamoyl)phenyl]acetic acid', None]	346.098728	2.19926	both	enamdisc	pluskal_enamine_5009_O22_id
RRLDWBNNFGMAIZ-UHFFFAOYSA-N	RRLDWBNNFGMAIZ	CC(C(=O)O)N1CCN(C(C)C(=O)NC2CC2)CC1	CC(C(=O)O)N1CCN(C(C)C(=O)NC2CC2)CC1	AKOS006031320	['AKOS006031320', 'Z238817200', '2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid', '2-{4-[1-(cyclopropylcarbamoyl)ethyl]piperazin-1-yl}propanoic acid', 'AKOS006031320', '2-{4-[1-(cyclopropylcarbamoyl)ethyl]piperazin-1-yl}propanoic acid', None]	269.173942	-0.2557999999999991	positive	enamdisc	pluskal_enamine_5009_O22_id
LXPNSNWQBLOREL-UHFFFAOYSA-N	LXPNSNWQBLOREL	CC(NC(=O)Nc1cc2c(cc1)C(=O)NC2=O)c1ccc(C#N)cc1	CC(NC(=O)Nc1cc2c(cc1)C(=O)NC2=O)c1ccc(C#N)cc1	AKOS034637944	['AKOS034637944', 'Z859627248', '1-[1-(4-Cyanophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea', '1-[1-(4-cyanophenyl)ethyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)urea', 'AKOS034637944', '1-[1-(4-cyanophenyl)ethyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)urea', None]	334.10659	1.72513	both	enamdisc	pluskal_enamine_5009_O22_id
TWUUWKMCECTYFL-UHFFFAOYSA-N	TWUUWKMCECTYFL	Cc1nc(C)c2c(C)c(CNCC3CCCCO3)sc2n1	Cc1nc(C)c2c(C)c(CNCC3CCCCO3)sc2n1	Z840141928	['Z840141928', '[(oxan-2-yl)methyl]({2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl}methyl)amine', 'Z840141928', '[(oxan-2-yl)methyl]({2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl}methyl)amine', None]	305.156183	2.628000000000001	positive	enamdisc	pluskal_enamine_5009_O22_id
OVSWDQJNJBGTAC-UHFFFAOYSA-N	OVSWDQJNJBGTAC	Cc1nc2c(C(=O)NC3CCN(c4nccs4)CC3)c(C)nn2c(C)c1	Cc1nc2c(C(=O)NC3CCN(c4nccs4)CC3)c(C)nn2c(C)c1	Z1985563779	['Z1985563779', '2,5,7-trimethyl-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Z1985563779', '2,5,7-trimethyl-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	370.15758	1.6962	positive	enamdisc	pluskal_enamine_5009_O22_id
LCLDUONHMQNXBG-UHFFFAOYSA-N	LCLDUONHMQNXBG	COC(=O)C1c2c(CN1C(=O)CCC1CCCCCC1)[nH]nc2	COC(=O)C1c2c(CN1C(=O)CCC1CCCCCC1)[nH]nc2	Z3063544625	['Z3063544625', 'methyl 5-(3-cycloheptylpropanoyl)-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxylate', 'Z3063544625', 'methyl 5-(3-cycloheptylpropanoyl)-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxylate', None]	319.189592	2.60718	both	enamdisc	pluskal_enamine_5009_O22_id
FIUKLQRQAJDJPF-UHFFFAOYSA-N	FIUKLQRQAJDJPF	Cc1cc2c(cc1C)C(C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)CO2	Cc1cc2c(cc1C)C(C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)CO2	Z1718149062	['Z1718149062', 'N-(3-bromo-5-cyanobenzenesulfonyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide', 'Z1718149062', 'N-(3-bromo-5-cyanobenzenesulfonyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide', None]	433.99359	2.12946	negative	enamdisc	pluskal_enamine_5009_O22_id
KZKCSJUDPAHEJR-UHFFFAOYSA-N	KZKCSJUDPAHEJR	CCOc1nnc(N2CCN(C(=O)NC3CCCC3)CC2)cc1	CCOc1nnc(N2CCN(C(=O)NC3CCCC3)CC2)cc1	Z2599994275	['Z2599994275', 'N-cyclopentyl-4-(6-ethoxypyridazin-3-yl)piperazine-1-carboxamide', 'Z2599994275', 'N-cyclopentyl-4-(6-ethoxypyridazin-3-yl)piperazine-1-carboxamide', None]	319.200825	0.8064800000000001	positive	enamdisc	pluskal_enamine_5009_P3_id
JFVAGRMOKHCEDI-AEGPPILISA-N	JFVAGRMOKHCEDI	CCC1OCCC1C(=O)NC1CCOc2ccc(OC)cc21	CC[C@H]1OCC[C@@H]1C(=O)N[C@H]1CCOc2ccc(OC)cc21	(2RS,3SR)-2-ethyl-N-[(4S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl]oxolane-3-carboxamide	['(2RS,3SR)-2-ethyl-N-[(4S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl]oxolane-3-carboxamide']	305.162708	1.47057	both	enamdisc	pluskal_enamine_5009_P3_id
DZYULBPRVKWWJW-UHFFFAOYSA-N	DZYULBPRVKWWJW	Cc1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C	Cc1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C	AKOS025551543	['AKOS025551543', 'Z1445494025', '1-[4-(1,5-dimethyl-1H-pyrazole-3-amido)benzoyl]piperidine-4-carboxylic acid', 'AKOS025551543', '1-[4-(1,5-dimethyl-1H-pyrazole-3-amido)benzoyl]piperidine-4-carboxylic acid', None]	370.164105	1.37288	both	enamdisc	pluskal_enamine_5009_P3_id
OKNASRNOQFGKHZ-UHFFFAOYSA-N	OKNASRNOQFGKHZ	O=C(Nc1cccc(-c2cc3c(cc2)OCCO3)n1)c1nccnc1	O=C(Nc1cccc(-c2cc3c(cc2)OCCO3)n1)c1nccnc1	AKOS033117785	['AKOS033117785', 'Z1155700772', 'N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-yl]pyrazine-2-carboxamide', 'AKOS033117785', 'N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-yl]pyrazine-2-carboxamide', None]	334.10659	0.8219399999999999	positive	enamdisc	pluskal_enamine_5009_P3_id
RLDSEISHKQWOTJ-UHFFFAOYSA-N	RLDSEISHKQWOTJ	CCCCC1CCC(C(=O)NCC(C)(O)CC)CC1	CCCCC1CCC(C(=O)NCC(C)(O)CC)CC1	AKOS014447771	"['AKOS014447771' 'Z1258734913'
 '4-butyl-N-(2-hydroxy-2-methylbutyl)cyclohexane-1-carboxamide']"	269.235479	3.260200000000002	both	enamdisc	pluskal_enamine_5009_P3_id
XAYGGIRLMPOQSS-UHFFFAOYSA-N	XAYGGIRLMPOQSS	Cc1cc(=O)oc2c1ccc(OCC(=O)NCC(C)C)c2	Cc1cc(=O)oc2c1ccc(OCC(=O)NCC(C)C)c2	N-isobutyl-2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamide	['N-isobutyl-2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamide', 'Oprea1_734705', '2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-methylpropyl)acetamide', 'AKOS002512309', 'Z18477761', '2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2-methylpropyl)acetamide', 'N-isobutyl-2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamide', '2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2-methylpropyl)acetamide', None]	289.131408	2.20677	both	enamdisc	pluskal_enamine_5009_P3_id
CBOHGBYNPKMYEJ-UHFFFAOYSA-N	CBOHGBYNPKMYEJ	COc1cccc(C2(C(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)CC2)c1	COc1cccc(C2(C(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)CC2)c1	Z2072608413	['Z2072608413', 'N-(3-bromo-5-cyanobenzenesulfonyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxamide', 'Z2072608413', 'N-(3-bromo-5-cyanobenzenesulfonyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxamide', None]	433.99359	2.1862400000000006	negative	enamdisc	pluskal_enamine_5009_P3_id
OKFYJRCXRITVAQ-UHFFFAOYSA-N	OKFYJRCXRITVAQ	C=CCNC(=O)c1c2nc(-c3ccccc3)cc(C(F)(F)F)n2nc1	C=CCNC(=O)c1c2nc(-c3ccccc3)cc(C(F)(F)F)n2nc1	AKOS002113852	"['AKOS002113852' 'SR-01000144526' 'SR-01000144526-1' 'Z2735312291'
 '5-PHENYL-N-(PROP-2-EN-1-YL)-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE']"	346.104146	2.62725	positive	enamdisc	pluskal_enamine_5009_P3_id
ZHSZCEWYLKVTNB-UHFFFAOYSA-N	ZHSZCEWYLKVTNB	C=CCC1(C(=O)N2CCC(c3nc(C)no3)C2)CCOCC1	C=CCC1(C(=O)N2CCC(c3nc(C)no3)C2)CCOCC1	AKOS032305308	['AKOS032305308', 'Z2407551754', '3-methyl-5-{1-[4-(prop-2-en-1-yl)oxane-4-carbonyl]pyrrolidin-3-yl}-1,2,4-oxadiazole', 'AKOS032305308', '3-methyl-5-{1-[4-(prop-2-en-1-yl)oxane-4-carbonyl]pyrrolidin-3-yl}-1,2,4-oxadiazole', None]	305.173942	1.9574	positive	enamdisc	pluskal_enamine_5009_P4_id
VKUUWJPZHIKMFH-UHFFFAOYSA-N	VKUUWJPZHIKMFH	Cc1nnc(CN2CCNCC2)s1	Cc1nnc(CN2CCNCC2)s1	1-[(5-METHYL-1,3,4-THIADIAZOL-2-YL)METHYL]PIPERAZINE	"['1-[(5-METHYL-1,3,4-THIADIAZOL-2-YL)METHYL]PIPERAZINE' '933728-45-1'
 'EN300-1721321' '2225147-02-2'
 '1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazine dihydrochloride'
 '2-Methyl-5-(piperazin-1-ylmethyl)-1,3,4-thiadiazole dihydrochloride'
 '2-methyl-5-(piperazin-1-ylmethyl)-1,3,4-thiadiazole;dihydrochloride'
 'starbld0029127' 'G59814' 'EN300-1721320' 'Z3223842842']"	198.093917	0.1422999999999999	positive	enamdisc	pluskal_enamine_5009_P4_id
VSPAQCRYNRSGMU-UHFFFAOYSA-N	VSPAQCRYNRSGMU	Cc1c(C(=O)N2CC(C)Oc3c2cccc3Cl)oc(C(C)C)n1	Cc1c(C(=O)N2CC(C)Oc3c2cccc3Cl)oc(C(C)C)n1	Z2226345192	['Z2226345192', '8-chloro-2-methyl-4-[4-methyl-2-(propan-2-yl)-1,3-oxazole-5-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine', 'Z2226345192', '8-chloro-2-methyl-4-[4-methyl-2-(propan-2-yl)-1,3-oxazole-5-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine', None]	334.10842	3.1803700000000017	positive	enamdisc	pluskal_enamine_5009_P4_id
YNVNNAFOTBXUAX-UHFFFAOYSA-N	YNVNNAFOTBXUAX	CCn1nc(C(=O)NC(C)(C)CO)c(=O)c2ccccc21	CCn1nc(C(=O)NC(C)(C)CO)c(=O)c2ccccc21	1-ethyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-oxo-1,4-dihydrocinnoline-3-carboxamide	['1-ethyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-oxo-1,4-dihydrocinnoline-3-carboxamide']	289.142641	1.3338599999999998	positive	enamdisc	pluskal_enamine_5009_P4_id
NAJLJPZNVPMKCG-UHFFFAOYSA-N	NAJLJPZNVPMKCG	O=C(CCC1CCCCC1)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1	O=C(CCC1CCCCC1)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1	Z196626400	['Z196626400', '3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-1lambda6-thiolane-1,1-dione', 'Z196626400', '3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-1lambda6-thiolane-1,1-dione', None]	370.192628	1.4523999999999997	both	enamdisc	pluskal_enamine_5009_P4_id
HXJVGKZEGUZSNM-UHFFFAOYSA-N	HXJVGKZEGUZSNM	COc1nccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)C2)n1	COc1nccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)C2)n1	AKOS034088620	['AKOS034088620', 'Z2950473523', 'N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methoxypyrimidine-4-carboxamide', 'N-{[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl}-2-methoxypyrimidine-4-carboxamide', 'AKOS034088620', 'N-{[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl}-2-methoxypyrimidine-4-carboxamide', None]	346.119654	1.4971699999999997	both	enamdisc	pluskal_enamine_5009_P4_id
IFPABFSWERMEFD-UHFFFAOYSA-N	IFPABFSWERMEFD	O=C(NC1CCN(c2ccccn2)CC1)C1CCCCN1S(=O)(=O)c1cccs1	O=C(NC1CCN(c2ccccn2)CC1)C1CCCCN1S(=O)(=O)c1cccs1	Z444739162	['Z444739162', 'N-[1-(pyridin-2-yl)piperidin-4-yl]-1-(thiophene-2-sulfonyl)piperidine-2-carboxamide', 'Z444739162', 'N-[1-(pyridin-2-yl)piperidin-4-yl]-1-(thiophene-2-sulfonyl)piperidine-2-carboxamide', None]	434.144633	1.98288	both	enamdisc	pluskal_enamine_5009_P4_id
ZABAAPWXNWKZKD-UHFFFAOYSA-N	ZABAAPWXNWKZKD	Cc1c(CNC2CCOC(C)(C)C2)cc(C)c(C2OCCO2)c1	Cc1c(CNC2CCOC(C)(C)C2)cc(C)c(C2OCCO2)c1	AKOS034085562	['AKOS034085562', 'Z2936916959', 'N-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl]-2,2-dimethyloxan-4-amine', 'N-{[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl}-2,2-dimethyloxan-4-amine', 'AKOS034085562', 'N-{[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methyl}-2,2-dimethyloxan-4-amine', None]	319.214744	3.177200000000002	positive	enamdisc	pluskal_enamine_5009_P4_id
OSDMTQQJIDHAPD-UHFFFAOYSA-N	OSDMTQQJIDHAPD	COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1	COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1	Z2886172416	['Z2886172416', '1-{[(3-methoxy-1,2-thiazol-4-yl)methyl](methyl)carbamoyl}cyclopropane-1-carboxylic acid', 'Z2886172416', '1-{[(3-methoxy-1,2-thiazol-4-yl)methyl](methyl)carbamoyl}cyclopropane-1-carboxylic acid', None]	270.067428	0.4577799999999998	both	enamdisc	pluskal_enamine_5009_P5_id
NWJSSFJTPWBONB-UHFFFAOYSA-N	NWJSSFJTPWBONB	CC(C)c1cc(C(=O)Nc2ccc(NC(=O)CCN(C)C)cc2)cc(=O)[nH]1	CC(C)c1cc(C(=O)Nc2ccc(NC(=O)CCN(C)C)cc2)cc(=O)[nH]1	Z1591112748	['Z1591112748', 'N-{4-[3-(dimethylamino)propanamido]phenyl}-2-hydroxy-6-(propan-2-yl)pyridine-4-carboxamide', 'Z1591112748', 'N-{4-[3-(dimethylamino)propanamido]phenyl}-2-hydroxy-6-(propan-2-yl)pyridine-4-carboxamide', None]	370.200491	2.67005	both	enamdisc	pluskal_enamine_5009_P5_id
BFYHWJPXQPDOAB-UHFFFAOYSA-N	BFYHWJPXQPDOAB	Cc1n[nH]c(C)c1CC(C)C(=O)NC1CCCC12CCOCC2	Cc1n[nH]c(C)c1CC(C)C(=O)NC1CCCC12CCOCC2	Z2004500323	['Z2004500323', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-{8-oxaspiro[4.5]decan-1-yl}propanamide', 'Z2004500323', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-{8-oxaspiro[4.5]decan-1-yl}propanamide', None]	319.225977	2.5065100000000005	positive	enamdisc	pluskal_enamine_5009_P5_id
KPKIVLQYNWOWOS-UHFFFAOYSA-N	KPKIVLQYNWOWOS	Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1	Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1	Z2010505859	['Z2010505859', '3-cyano-N-[3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-2-methylbenzamide', 'Z2010505859', '3-cyano-N-[3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-2-methylbenzamide', None]	334.122989	2.962760000000001	both	enamdisc	pluskal_enamine_5009_P5_id
QPIGKAAQPCUYSF-UHFFFAOYSA-N	QPIGKAAQPCUYSF	Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1	Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1	Z1687986291	['Z1687986291', '2-(4-bromo-2-methylphenyl)-N-[3-(1,3,4-oxadiazol-2-yl)benzenesulfonyl]acetamide', 'Z1687986291', '2-(4-bromo-2-methylphenyl)-N-[3-(1,3,4-oxadiazol-2-yl)benzenesulfonyl]acetamide', None]	434.988839	2.25767	negative	enamdisc	pluskal_enamine_5009_P5_id
OWYZXWYXVUVTKC-UHFFFAOYSA-N	OWYZXWYXVUVTKC	COc1ncc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1	COc1ncc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1	AKOS015307461	"['AKOS015307461' 'Z1269677832'
 '8-(6-methoxypyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one']"	289.142641	0.3153800000000002	positive	enamdisc	pluskal_enamine_5009_P5_id
IECXDRAINGEEBN-UHFFFAOYSA-N	IECXDRAINGEEBN	Cc1c(C(=O)N2CC=CCC2)ccc(N2C(=O)c3ccccc3C2=O)c1	Cc1c(C(=O)N2CC=CCC2)ccc(N2C(=O)c3ccccc3C2=O)c1	Z1624254843	['Z1624254843', '2-[3-methyl-4-(1,2,3,6-tetrahydropyridine-1-carbonyl)phenyl]-2,3-dihydro-1H-isoindole-1,3-dione', 'Z1624254843', '2-[3-methyl-4-(1,2,3,6-tetrahydropyridine-1-carbonyl)phenyl]-2,3-dihydro-1H-isoindole-1,3-dione', None]	346.131742	2.5982700000000003	positive	enamdisc	pluskal_enamine_5009_P5_id
HHOJITRLHBADRJ-UHFFFAOYSA-N	HHOJITRLHBADRJ	O=C1CC(C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1	O=C1CC(C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1	Z1419258447	"['Z1419258447'
 '4-[2-(4-Chlorophenyl)pyrrolidine-1-carbonyl]piperidin-2-one']"	306.113506	2.47499	positive	enamdisc	pluskal_enamine_5009_P5_id
NAKODRVBRFAZHD-UHFFFAOYSA-N	NAKODRVBRFAZHD	CC1CN(Cc2cc(-c3ccc(Cl)cc3)no2)C(C)CO1	CC1CN(Cc2cc(-c3ccc(Cl)cc3)no2)C(C)CO1	Z400661712	['Z400661712', '4-{[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2,5-dimethylmorpholine', 'Z400661712', '4-{[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2,5-dimethylmorpholine', None]	306.113506	3.1694700000000013	positive	enamdisc	pluskal_enamine_5009_P6_id
VPZPMQNGKOVHDC-UHFFFAOYSA-N	VPZPMQNGKOVHDC	O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21	O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21	Z3027270983	['Z3027270983', '3-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-4H-1lambda6,2,4-benzothiadiazine-1,1-dione', 'Z3027270983', '3-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-4H-1lambda6,2,4-benzothiadiazine-1,1-dione', None]	334.146347	0.7382800000000003	both	enamdisc	pluskal_enamine_5009_P6_id
HZEYVCRDLDNOBX-UHFFFAOYSA-N	HZEYVCRDLDNOBX	CC(C)C1CC(CC(=O)NS(=O)(=O)c2c3OCCCn3nc2)CCO1	CC(C)C1CC(CC(=O)NS(=O)(=O)c2c3OCCCn3nc2)CCO1	Z2224674285	['Z2224674285', '2-[2-(propan-2-yl)oxan-4-yl]-N-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonyl}acetamide', 'Z2224674285', '2-[2-(propan-2-yl)oxan-4-yl]-N-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonyl}acetamide', None]	371.151492	0.7413800000000001	both	enamdisc	pluskal_enamine_5009_P6_id
SIXAUTXBBZJQQX-UHFFFAOYSA-N	SIXAUTXBBZJQQX	CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1	CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1	Z1578606449	['Z1578606449', 'N-(3-hydroxy-2,3-dimethylbutan-2-yl)-6-(1H-1,2,4-triazol-1-yl)pyridine-3-carboxamide', 'Z1578606449', 'N-(3-hydroxy-2,3-dimethylbutan-2-yl)-6-(1H-1,2,4-triazol-1-yl)pyridine-3-carboxamide', None]	289.153875	0.6968799999999993	both	enamdisc	pluskal_enamine_5009_P6_id
HBKVHYIVFHSBJQ-UHFFFAOYSA-N	HBKVHYIVFHSBJQ	O=C(Nc1ccncc1)C1(c2ccc(F)cc2)CCC1	O=C(Nc1ccncc1)C1(c2ccc(F)cc2)CCC1	Z395076026	['Z395076026', '1-(4-fluorophenyl)-N-(pyridin-4-yl)cyclobutane-1-carboxamide', 'Z395076026', '1-(4-fluorophenyl)-N-(pyridin-4-yl)cyclobutane-1-carboxamide', None]	270.116841	2.8457800000000013	both	enamdisc	pluskal_enamine_5009_P6_id
LCHLEBQQMYQUER-UHFFFAOYSA-N	LCHLEBQQMYQUER	O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O	O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O	NSC824869	['NSC824869', 'NSC-824869', 'Z3717265209', '3-[2-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-7-hydroxy-4-oxo-3,4-dihydropteridin-6-yl]propanoic acid', 'NSC824869', '3-[2-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-7-hydroxy-4-oxo-3,4-dihydropteridin-6-yl]propanoic acid', None]	435.040417	2.2358299999999995	both	enamdisc	pluskal_enamine_5009_P6_id
DTGDLJRTHJEYTJ-UHFFFAOYSA-N	DTGDLJRTHJEYTJ	CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1	CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1	N-[(adamantan-1-yl)methyl]-2-(4-aminopiperidin-1-yl)-N-methylacetamide	['N-[(adamantan-1-yl)methyl]-2-(4-aminopiperidin-1-yl)-N-methylacetamide']	319.262363	2.0843000000000003	positive	enamdisc	pluskal_enamine_5009_P6_id
FKBXXSMKOPYPEL-UHFFFAOYSA-N	FKBXXSMKOPYPEL	CC1CN(c2cc(F)ccc2)CCN1C(=O)c1cn(C)c(=O)[nH]c1=O	CC1CN(c2cc(F)ccc2)CCN1C(=O)c1cn(C)c(=O)[nH]c1=O	AKOS033809458	['AKOS033809458', 'Z2229904796', '5-[4-(3-Fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrimidine-2,4-dione', '5-[4-(3-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'AKOS033809458', '5-[4-(3-fluorophenyl)-2-methylpiperazine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	346.144119	1.92806	both	enamdisc	pluskal_enamine_5009_P6_id
BGOJEUJRPYUSDB-UHFFFAOYSA-N	BGOJEUJRPYUSDB	CCN(C(=O)c1ccc2cccnc2c1)C1CCOC1	CCN(C(=O)c1ccc2cccnc2c1)C1CCOC1	Z2777725244	['Z2777725244' 'N-ethyl-N-(oxolan-3-yl)quinoline-7-carboxamide']	270.136828	2.00267	positive	enamdisc	pluskal_enamine_5009_P7_id
BVVAFWODVCBPLF-UHFFFAOYSA-N	BVVAFWODVCBPLF	CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1	CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1	AKOS033673714	['AKOS033673714', '3-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-1-[1-(thiophen-2-yl)ethyl]urea', 'AKOS033673714', '3-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-1-[1-(thiophen-2-yl)ethyl]urea', None]	334.146347	2.768270000000001	both	enamdisc	pluskal_enamine_5009_P7_id
JDVBQRXESHCGDB-UHFFFAOYSA-N	JDVBQRXESHCGDB	Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1	Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1	AKOS033071064	['AKOS033071064', 'Z1132160590', '4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)piperidine-1-carboxamide', 'AKOS033071064', '4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)piperidine-1-carboxamide', None]	371.159354	1.1758699999999995	both	enamdisc	pluskal_enamine_5009_P7_id
SUODGRFPXHSGKG-UHFFFAOYSA-N	SUODGRFPXHSGKG	CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1	CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1	Z1140888323	['Z1140888323', '2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide', 'Z1140888323', '2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide', None]	437.240245	3.5276700000000023	positive	enamdisc	pluskal_enamine_5009_P7_id
QDCADBPBGSNQQB-UHFFFAOYSA-N	QDCADBPBGSNQQB	CC(C(=O)NC(C)(C)C(=O)Nc1ccccc1)c1c(F)cccc1F	CC(C(=O)NC(C)(C)C(=O)Nc1ccccc1)c1c(F)cccc1F	Z1547349529	['Z1547349529', '2-(2,6-difluorophenyl)-N-[1-methyl-1-(phenylcarbamoyl)ethyl]propanamide', 'Z1547349529', '2-(2,6-difluorophenyl)-N-[1-methyl-1-(phenylcarbamoyl)ethyl]propanamide', None]	346.149284	3.166480000000001	both	enamdisc	pluskal_enamine_5009_P7_id
AAAUHBGRTHINSW-UHFFFAOYSA-N	AAAUHBGRTHINSW	NC(=O)CCNC(=O)NC1CCC(c2ccccc2)CC1	NC(=O)CCNC(=O)NC1CCC(c2ccccc2)CC1	Z504410586	['Z504410586', '3-{[(4-phenylcyclohexyl)carbamoyl]amino}propanamide', 'Z504410586', '3-{[(4-phenylcyclohexyl)carbamoyl]amino}propanamide', None]	289.179027	1.83269	positive	enamdisc	pluskal_enamine_5009_P7_id
IVZCMTRBBQECMQ-UHFFFAOYSA-N	IVZCMTRBBQECMQ	CS(=O)(=O)C1CCN(C(=O)c2noc(-c3ccccc3)c2)C1	CS(=O)(=O)C1CCN(C(=O)c2noc(-c3ccccc3)c2)C1	F6435-0422	['F6435-0422', 'Z2004635964', '(3-(methylsulfonyl)pyrrolidin-1-yl)(5-phenylisoxazol-3-yl)methanone', '3-(3-methanesulfonylpyrrolidine-1-carbonyl)-5-phenyl-1,2-oxazole', 'F6435-0422', '3-(3-methanesulfonylpyrrolidine-1-carbonyl)-5-phenyl-1,2-oxazole', None]	320.083078	1.16597	positive	enamdisc	pluskal_enamine_5009_P7_id
USFIXTDJJCQBCZ-UHFFFAOYSA-N	USFIXTDJJCQBCZ	COc1c(Cl)cc2c(N3CCCN(C)CC3)ncnc2c1	COc1c(Cl)cc2c(N3CCCN(C)CC3)ncnc2c1	Z3827988894	['Z3827988894', '6-chloro-7-methoxy-4-(4-methyl-1,4-diazepan-1-yl)quinazoline', 'Z3827988894', '6-chloro-7-methoxy-4-(4-methyl-1,4-diazepan-1-yl)quinazoline', None]	306.124739	1.1622599999999998	positive	enamdisc	pluskal_enamine_5009_P7_id
VRXQINWGCVOYPD-UHFFFAOYSA-N	VRXQINWGCVOYPD	CC(=O)N1CCC(CNC(=O)c2c(C3CC3)[nH]cc2)CC1	CC(=O)N1CCC(CNC(=O)c2c(C3CC3)[nH]cc2)CC1	CHEMBL5026196	"['CHEMBL5026196' 'AKOS033744738' 'Z2032948545'
 'N-[(1-acetylpiperidin-4-yl)methyl]-2-cyclopropyl-1H-pyrrole-3-carboxamide']"	289.179027	1.7709799999999996	positive	enamdisc	pluskal_enamine_5009_P8_id
WNWTXPBGUVMBSX-UHFFFAOYSA-N	WNWTXPBGUVMBSX	Cn1cnc2c(C(=O)NC3(c4ccccc4)CCC3)ccnc21	Cn1cnc2c(C(=O)NC3(c4ccccc4)CCC3)ccnc21	Z2113477274	['Z2113477274', '3-methyl-N-(1-phenylcyclobutyl)-3H-imidazo[4,5-b]pyridine-7-carboxamide', 'Z2113477274', '3-methyl-N-(1-phenylcyclobutyl)-3H-imidazo[4,5-b]pyridine-7-carboxamide', None]	306.148061	2.23966	positive	enamdisc	pluskal_enamine_5009_P8_id
AHRHVDQWRVQTLE-UHFFFAOYSA-N	AHRHVDQWRVQTLE	CC1(OCC(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)CCC1	CC1(OCC(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)CCC1	Z2964453682	['Z2964453682', '2-(1-methylcyclobutyl)oxy-N-(2-phenyl-1H-indol-3-yl)acetamide', '2-(1-methylcyclobutoxy)-N-(2-phenyl-1H-indol-3-yl)acetamide', 'Z2964453682', '2-(1-methylcyclobutoxy)-N-(2-phenyl-1H-indol-3-yl)acetamide', None]	334.168128	3.5435500000000024	both	enamdisc	pluskal_enamine_5009_P8_id
SOFBNKCNSGUFDI-UHFFFAOYSA-N	SOFBNKCNSGUFDI	O=C(Nc1cc(F)ccc1)N1CCC(C(O)C(F)(F)F)CC1	O=C(Nc1cc(F)ccc1)N1CCC(C(O)C(F)(F)F)CC1	AKOS033342214	['AKOS033342214', 'Z1438512233', 'N-(3-fluorophenyl)-4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxamide', 'AKOS033342214', 'N-(3-fluorophenyl)-4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxamide', None]	320.114791	2.612190000000001	both	enamdisc	pluskal_enamine_5009_P8_id
UMKAFNQLERQNPG-UHFFFAOYSA-N	UMKAFNQLERQNPG	CC(=O)N1CC(C(=O)N2C3CCC2c2ccccc23)C1	CC(=O)N1CC(C(=O)N2C3CCC2c2ccccc23)C1	Z1824062659	['Z1824062659', '1-(3-{11-azatricyclo[6.2.1.0,2,7]undeca-2,4,6-triene-11-carbonyl}azetidin-1-yl)ethan-1-one', 'Z1824062659', '1-(3-{11-azatricyclo[6.2.1.0,2,7]undeca-2,4,6-triene-11-carbonyl}azetidin-1-yl)ethan-1-one', None]	270.136828	1.77368	positive	enamdisc	pluskal_enamine_5009_P8_id
TVROTAJGUJJVRV-UHFFFAOYSA-N	TVROTAJGUJJVRV	CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1	CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1	Z2870391750	['Z2870391750', 'N-[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide', 'Z2870391750', 'N-[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide', None]	371.166748	3.884190000000003	both	enamdisc	pluskal_enamine_5009_P8_id
LYGCNJUMWOWUDL-UHFFFAOYSA-N	LYGCNJUMWOWUDL	O=C(Cc1ccc2[nH]ncc2c1)N1CC2CN(c3ccccc3)CC2C1	O=C(Cc1ccc2[nH]ncc2c1)N1CC2CN(c3ccccc3)CC2C1	2-(1H-indazol-5-yl)-1-{5-phenyl-octahydropyrrolo[3,4-c]pyrrol-2-yl}ethan-1-one	['2-(1H-indazol-5-yl)-1-{5-phenyl-octahydropyrrolo[3,4-c]pyrrol-2-yl}ethan-1-one']	346.179361	1.83646	positive	enamdisc	pluskal_enamine_5009_P8_id
FYOWKINAPVQZLU-UHFFFAOYSA-N	FYOWKINAPVQZLU	O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1	O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1	Z1625156285	['Z1625156285', '3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[1-oxo-3-phenyl-1-(pyrrolidin-1-yl)propan-2-yl]propanamide', 'Z1625156285', '3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[1-oxo-3-phenyl-1-(pyrrolidin-1-yl)propan-2-yl]propanamide', None]	439.156577	1.5026599999999997	both	enamdisc	pluskal_enamine_5009_P8_id
YUOZPMAGKPFEKS-UHFFFAOYSA-N	YUOZPMAGKPFEKS	CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1	CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1	Z1609481386	['Z1609481386', '2-{3-[3-(2-methylpropanamido)piperidin-1-yl]-3-oxopropyl}benzoic acid', 'Z1609481386', '2-{3-[3-(2-methylpropanamido)piperidin-1-yl]-3-oxopropyl}benzoic acid', None]	346.189257	1.97118	both	enamdisc	pluskal_enamine_5009_P9_id
WUVRLGWMXBJFBK-UHFFFAOYSA-N	WUVRLGWMXBJFBK	Cn1c(-c2n[nH]c(=O)c3ccccc23)nnc1N1CCC(c2ccc(C(F)(F)F)cc2)C1	Cn1c(-c2n[nH]c(=O)c3ccccc23)nnc1N1CCC(c2ccc(C(F)(F)F)cc2)C1	Z2007555896	['Z2007555896', '4-(4-methyl-5-{3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl}-4H-1,2,4-triazol-3-yl)-1,2-dihydrophthalazin-1-one', 'Z2007555896', '4-(4-methyl-5-{3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl}-4H-1,2,4-triazol-3-yl)-1,2-dihydrophthalazin-1-one', None]	440.157244	3.332720000000002	both	enamdisc	pluskal_enamine_5009_P9_id
YOMLWJZQKDDDDV-CHWSQXEVSA-N	YOMLWJZQKDDDDV	OC1CNCC1N1CCc2ccccc2C1	O[C@@H]1CNC[C@H]1N1CCc2ccccc2C1	(3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol	"['(3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol'
 'SCHEMBL25387832' 'EN300-1213856' 'F6545-6338'
 '(3R,4R)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol'
 'rac-(3R,4R)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol'
 'rac-(3r.4r)-4-(1.2.3.4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol'
 '2230799-46-7' 'TVO' '2230799-47-8'
 '(3R,4R)-4-(3,4-Dihydro-1H-isoquinolin-2-yl)pyrrolidin-3-ol;dihydrochloride'
 'EN300-2009316' 'Z3278469716'
 'rac-(3R,4R)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol dihydrochloride']"	218.141913	0.2679799999999994	positive	enamdisc	pluskal_enamine_5009_P9_id
ZNKNPDBLMVSRNW-UHFFFAOYSA-N	ZNKNPDBLMVSRNW	NC(=O)c1cccc(CCNC(=O)c2cc3nccnc3cc2)c1	NC(=O)c1cccc(CCNC(=O)c2cc3nccnc3cc2)c1	Z1024233286	['Z1024233286', 'N-[2-(3-carbamoylphenyl)ethyl]quinoxaline-6-carboxamide', 'Z1024233286', 'N-[2-(3-carbamoylphenyl)ethyl]quinoxaline-6-carboxamide', None]	320.127326	1.1086499999999997	both	enamdisc	pluskal_enamine_5009_P9_id
RTCCIMXPSAUEOE-UHFFFAOYSA-N	RTCCIMXPSAUEOE	CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1	CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1	Z1259995352	['Z1259995352', 'N-(4-ethyl-1-methyl-1H-imidazol-5-yl)-1,5-diphenyl-1H-pyrazole-3-carboxamide', 'Z1259995352', 'N-(4-ethyl-1-methyl-1H-imidazol-5-yl)-1,5-diphenyl-1H-pyrazole-3-carboxamide', None]	371.17461	3.027440000000001	positive	enamdisc	pluskal_enamine_5009_P9_id
ZKNJWSPJATYBGH-UHFFFAOYSA-N	ZKNJWSPJATYBGH	N#Cc1c(N2CCN(C(=O)C3CC3)CC2)c2ccccc2nc1	N#Cc1c(N2CCN(C(=O)C3CC3)CC2)c2ccccc2nc1	Z970972174	['Z970972174', '4-(4-cyclopropanecarbonylpiperazin-1-yl)quinoline-3-carbonitrile', 'Z970972174', '4-(4-cyclopropanecarbonylpiperazin-1-yl)quinoline-3-carbonitrile', None]	306.148061	1.3013399999999995	positive	enamdisc	pluskal_enamine_5009_P9_id
XYFKWQGMSYQICB-UHFFFAOYSA-N	XYFKWQGMSYQICB	CC1(C)CC1C(=O)Nc1nn(Cc2ccccc2)cn1	CC1(C)CC1C(=O)Nc1nn(Cc2ccccc2)cn1	Z1497797267	['Z1497797267', 'N-(1-benzyl-1H-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxamide', 'Z1497797267', 'N-(1-benzyl-1H-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxamide', None]	270.148061	1.87568	positive	enamdisc	pluskal_enamine_5009_P9_id
MPVMULXNPUIOGU-UHFFFAOYSA-N	MPVMULXNPUIOGU	Cc1ccccc1C1CC(C)N(S(=O)(=O)CC(C)(C)CC#N)C1	Cc1ccccc1C1CC(C)N(S(=O)(=O)CC(C)(C)CC#N)C1	AKOS033844003	['AKOS033844003', '3,3-dimethyl-4-{[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]sulfonyl}butanenitrile', 'AKOS033844003', '3,3-dimethyl-4-{[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]sulfonyl}butanenitrile', None]	334.171499	3.3330800000000025	both	enamdisc	pluskal_enamine_5009_P9_id
RXZNRHRJSJJUEA-UHFFFAOYSA-N	RXZNRHRJSJJUEA	O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1	O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1	Z737669958	['Z737669958', '2-(1H-1,2,3-benzotriazol-1-yl)-1-(2-phenylazepan-1-yl)ethan-1-one', 'Z737669958', '2-(1H-1,2,3-benzotriazol-1-yl)-1-(2-phenylazepan-1-yl)ethan-1-one', None]	334.179361	3.092070000000001	positive	enamdisc	pluskal_enamine_5009_P10_id
DQOVTBONNPYIBX-UHFFFAOYSA-N	DQOVTBONNPYIBX	Cc1nc(CC(=O)N2Cc3ccccc3CC2C)n[nH]1	Cc1nc(CC(=O)N2Cc3ccccc3CC2C)n[nH]1	AKOS033960732	['AKOS033960732', 'Z2631482198', '1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one', 'AKOS033960732', '1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one', None]	270.148061	1.4101799999999998	positive	enamdisc	pluskal_enamine_5009_P10_id
WXLKOUGRONGJEX-UHFFFAOYSA-N	WXLKOUGRONGJEX	CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1	CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1	Z642581708	['Z642581708', 'N-ethyl-2-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide', 'N-ethyl-2-{[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino}acetamide', 'Z642581708', 'N-ethyl-2-{[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino}acetamide', None]	306.151432	1.82777	both	enamdisc	pluskal_enamine_5009_P10_id
MTDZVTHOATVGGN-UHFFFAOYSA-N	MTDZVTHOATVGGN	CCc1nc(CC(=O)NC(CO)c2ccccc2)cs1	CCc1nc(CC(=O)NC(CO)c2ccccc2)cs1	Z1574514918	['Z1574514918', '2-(2-ethyl-1,3-thiazol-4-yl)-N-(2-hydroxy-1-phenylethyl)acetamide', 'Z1574514918', '2-(2-ethyl-1,3-thiazol-4-yl)-N-(2-hydroxy-1-phenylethyl)acetamide', None]	290.108899	1.93367	positive	enamdisc	pluskal_enamine_5009_P10_id
KPGRMHSHJFEALU-UHFFFAOYSA-N	KPGRMHSHJFEALU	Cc1nn(Cc2nnc(N3CCC(N4CCCCC4=O)CC3)n2C)c(C)c1	Cc1nn(Cc2nnc(N3CCC(N4CCCCC4=O)CC3)n2C)c(C)c1	AKOS031684261	"['AKOS031684261', 'Z2007467589', ""1'-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-[1,4'-bipiperidin]-2-one"", 'AKOS031684261', ""1'-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-[1,4'-bipiperidin]-2-one"", None]"	371.243359	1.1133000000000002	positive	enamdisc	pluskal_enamine_5009_P10_id
SQEOMGOYJYJCKN-UHFFFAOYSA-N	SQEOMGOYJYJCKN	Cc1cc2c(cc1)nc(C1CCCN1C(=O)c1cn(-c3ncc(C(F)(F)F)cc3)nn1)[nH]2	Cc1cc2c(cc1)nc(C1CCCN1C(=O)c1cn(-c3ncc(C(F)(F)F)cc3)nn1)[nH]2	Z996468350	['Z996468350', '5-methyl-2-(1-{1-[5-(trifluoromethyl)pyridin-2-yl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole', 'Z996468350', '5-methyl-2-(1-{1-[5-(trifluoromethyl)pyridin-2-yl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole', None]	441.152493	3.005850000000001	both	enamdisc	pluskal_enamine_5009_P10_id
AYQDWDYOAKMJML-UHFFFAOYSA-N	AYQDWDYOAKMJML	COc1c(NS(=O)(=O)c2ccc(Cl)s2)cc(C(=O)O)cc1	COc1c(NS(=O)(=O)c2ccc(Cl)s2)cc(C(=O)O)cc1	AKOS013054143	['AKOS013054143', 'Z1154375748', '3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxybenzoic acid', '3-(5-chlorothiophene-2-sulfonamido)-4-methoxybenzoic acid', 'AKOS013054143', '3-(5-chlorothiophene-2-sulfonamido)-4-methoxybenzoic acid', None]	346.968892	1.90336	negative	enamdisc	pluskal_enamine_5009_P10_id
BTFXVQLBPADMQO-UHFFFAOYSA-N	BTFXVQLBPADMQO	O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1	O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1	AKOS026084885	['AKOS026084885', 'Z1545231169', '2-{2-[4-(oxane-2-amido)phenyl]acetamido}acetic acid', 'AKOS026084885', '2-{2-[4-(oxane-2-amido)phenyl]acetamido}acetic acid', None]	320.137222	0.5021799999999998	both	enamdisc	pluskal_enamine_5009_P10_id
IFIZLTXMCRWGQC-UHFFFAOYSA-N	IFIZLTXMCRWGQC	O=C1CCC(NC(=O)CCCOc2ccccc2)C(=O)N1	O=C1CCC(NC(=O)CCCOc2ccccc2)C(=O)N1	AKOS015309995	"['AKOS015309995' 'N-(2,6-dioxopiperidin-3-yl)-4-phenoxybutanamide'
 'Z1269640536']"	290.126657	0.3045899999999997	both	enamdisc	pluskal_enamine_5009_P11_id
WEWMHBDEYRHCLY-UHFFFAOYSA-N	WEWMHBDEYRHCLY	O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1	O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1	N-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-5-yl]azepane-1-carboxamide	['N-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-5-yl]azepane-1-carboxamide']	306.180424	1.013279999999999	positive	enamdisc	pluskal_enamine_5009_P11_id
OVCIPDHJHDKXEM-UHFFFAOYSA-N	OVCIPDHJHDKXEM	Cc1c(C(=O)N2CCOCC2c2nocn2)sc2cccc(F)c12	Cc1c(C(=O)N2CCOCC2c2nocn2)sc2cccc(F)c12	Z1558489252	['Z1558489252', '4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-(1,2,4-oxadiazol-3-yl)morpholine', 'Z1558489252', '4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-(1,2,4-oxadiazol-3-yl)morpholine', None]	347.073991	2.35297	positive	enamdisc	pluskal_enamine_5009_P11_id
VIWPYUUJLHOADO-UHFFFAOYSA-N	VIWPYUUJLHOADO	Cc1nc(C2CN(c3ncnc4c3CCCC4)C2)n[nH]1	Cc1nc(C2CN(c3ncnc4c3CCCC4)C2)n[nH]1	CHEMBL4902573	['CHEMBL4902573', 'Z2974470261', '4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazoline', 'CHEMBL4902573', '4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazoline', None]	270.159295	0.7862699999999998	both	enamdisc	pluskal_enamine_5009_P11_id
NINFNNJZFUPNCB-UHFFFAOYSA-N	NINFNNJZFUPNCB	CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC	CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC	Z2021920132	['Z2021920132', 'methyl 2-{[5-methyl-4-(2,4,6-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl}butanoate', 'Z2021920132', 'methyl 2-{[5-methyl-4-(2,4,6-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl}butanoate', None]	372.075548	2.858180000000001	both	enamdisc	pluskal_enamine_5009_P11_id
JMNVDEHWOCJZGV-UHFFFAOYSA-N	JMNVDEHWOCJZGV	CC(=O)N1CCCCC1C(=O)N1CCN(c2ncc(F)cc2)CC1	CC(=O)N1CCCCC1C(=O)N1CCN(c2ncc(F)cc2)CC1	AKOS033449816	['AKOS033449816', 'Z1590823124', '1-{2-[4-(5-fluoropyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one', 'AKOS033449816', '1-{2-[4-(5-fluoropyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one', None]	334.180504	0.8896900000000001	positive	enamdisc	pluskal_enamine_5009_P11_id
PYLVDMQYIOCVTQ-UHFFFAOYSA-N	PYLVDMQYIOCVTQ	O=C(Nc1cc2c(cc1)[nH]nc2NC(=O)C1CCn2ccnc2C1)C1CCn2ccnc2C1	O=C(Nc1cc2c(cc1)[nH]nc2NC(=O)C1CCn2ccnc2C1)C1CCn2ccnc2C1	Z1552767831	['Z1552767831', 'N-(3-{5H,6H,7H,8H-imidazo[1,2-a]pyridine-7-amido}-1H-indazol-5-yl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-7-carboxamide', 'Z1552767831', 'N-(3-{5H,6H,7H,8H-imidazo[1,2-a]pyridine-7-amido}-1H-indazol-5-yl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-7-carboxamide', None]	444.202222	1.0590399999999989	both	enamdisc	pluskal_enamine_5009_P11_id
WRMDBUPDLANATJ-UHFFFAOYSA-N	WRMDBUPDLANATJ	O=C(O)Cn1cc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cn1	O=C(O)Cn1cc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cn1	Z728872654	['Z728872654', '2-[4-[(1-Cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]pyrazol-1-yl]acetic acid', '2-[4-(1-cyclopentyl-5-oxopyrrolidine-3-amido)-1H-pyrazol-1-yl]acetic acid', 'Z728872654', '2-[4-(1-cyclopentyl-5-oxopyrrolidine-3-amido)-1H-pyrazol-1-yl]acetic acid', None]	320.148455	0.3166899999999999	both	enamdisc	pluskal_enamine_5009_P11_id
MHYDSTSZQANFSM-UHFFFAOYSA-N	MHYDSTSZQANFSM	O=C(NCCc1cc2c(cc1)OCCO2)N1CCCC(CO)C1	O=C(NCCc1cc2c(cc1)OCCO2)N1CCCC(CO)C1	Z447128400	['Z447128400', 'N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide', 'Z447128400', 'N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide', None]	320.173607	0.4346700000000001	positive	enamdisc	pluskal_enamine_5009_P12_id
ZSNZAYBZTLHTNY-UHFFFAOYSA-N	ZSNZAYBZTLHTNY	COC(=O)C(C)(C)CCNC(=O)c1c2[nH]cnc2ncc1	COC(=O)C(C)(C)CCNC(=O)c1c2[nH]cnc2ncc1	Z2087433491	['Z2087433491', 'methyl 4-({3H-imidazo[4,5-b]pyridin-7-yl}formamido)-2,2-dimethylbutanoate', 'Z2087433491', 'methyl 4-({3H-imidazo[4,5-b]pyridin-7-yl}formamido)-2,2-dimethylbutanoate', None]	290.13789	0.7938699999999995	both	enamdisc	pluskal_enamine_5009_P12_id
GBFDXVXROXUFLI-UHFFFAOYSA-N	GBFDXVXROXUFLI	Cc1nn(CC(=O)NCC2(N3CCOCC3)CCCCC2)c(C)c1	Cc1nn(CC(=O)NCC2(N3CCOCC3)CCCCC2)c(C)c1	AKOS033892795	['AKOS033892795', '2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide', 'AKOS033892795', '2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide', None]	334.236876	1.5418199999999995	positive	enamdisc	pluskal_enamine_5009_P12_id
BSHLMOUGIKQCPL-UHFFFAOYSA-N	BSHLMOUGIKQCPL	NC(=O)C1(NC(=O)c2nn(-c3ccc(Cl)cc3)nc2)CCCCC1	NC(=O)C1(NC(=O)c2nn(-c3ccc(Cl)cc3)nc2)CCCCC1	Z1497756001	['Z1497756001', 'N-(1-carbamoylcyclohexyl)-2-(4-chlorophenyl)-2H-1,2,3-triazole-4-carboxamide', 'Z1497756001', 'N-(1-carbamoylcyclohexyl)-2-(4-chlorophenyl)-2H-1,2,3-triazole-4-carboxamide', None]	347.114902	1.5939799999999993	both	enamdisc	pluskal_enamine_5009_P12_id
VRNQRJSFXLIMMW-UHFFFAOYSA-N	VRNQRJSFXLIMMW	Cc1c(CC(=O)NC2CCOc3c2cccc3Cl)c(=O)n2[nH]ccc2n1	Cc1c(CC(=O)NC2CCOc3c2cccc3Cl)c(=O)n2[nH]ccc2n1	Z1124054039	['Z1124054039', 'N-(8-chloro-3,4-dihydro-2H-1-benzopyran-4-yl)-2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetamide', 'Z1124054039', 'N-(8-chloro-3,4-dihydro-2H-1-benzopyran-4-yl)-2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetamide', None]	372.098918	2.2260599999999995	both	enamdisc	pluskal_enamine_5009_P12_id
VHNZGXPMCGIMFE-UHFFFAOYSA-N	VHNZGXPMCGIMFE	CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1	CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1	N-(2,6-difluorophenyl)-2-(N-ethyl-1-{5-ethyl-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)acetamide	['N-(2,6-difluorophenyl)-2-(N-ethyl-1-{5-ethyl-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)acetamide']	445.17256	2.862160000000001	both	enamdisc	pluskal_enamine_5009_P12_id
LHJMWFZHQTXBMG-UHFFFAOYSA-N	LHJMWFZHQTXBMG	Cc1noc(C)c1C(C)c1nc(-c2nccnc2)no1	Cc1noc(C)c1C(C)c1nc(-c2nccnc2)no1	2-{5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyrazine	['2-{5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyrazine']	271.106925	1.6843799999999998	missing	enamdisc	pluskal_enamine_5009_P12_id
LXPGHZIUUQIZPM-UHFFFAOYSA-N	LXPGHZIUUQIZPM	O=C(NCC1CCCN(c2ncc(F)cc2)C1)C1CCCN1	O=C(NCC1CCCN(c2ncc(F)cc2)C1)C1CCCN1	AKOS026812845	['AKOS026812845', 'Z1526664724', 'N-{[1-(5-fluoropyridin-2-yl)piperidin-3-yl]methyl}pyrrolidine-2-carboxamide', 'AKOS026812845', 'N-{[1-(5-fluoropyridin-2-yl)piperidin-3-yl]methyl}pyrrolidine-2-carboxamide', None]	306.18559	0.9246899999999992	positive	enamdisc	pluskal_enamine_5009_P12_id
MDNZSPOCUXEUPP-UHFFFAOYSA-N	MDNZSPOCUXEUPP	CN(CC1(O)CCCC1)c1ncnc(N2CCCC(CO)C2)c1	CN(CC1(O)CCCC1)c1ncnc(N2CCCC(CO)C2)c1	Z1546884895	['Z1546884895', '1-[({6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}(methyl)amino)methyl]cyclopentan-1-ol', 'Z1546884895', '1-[({6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}(methyl)amino)methyl]cyclopentan-1-ol', None]	320.221226	0.6653799999999996	positive	enamdisc	pluskal_enamine_5009_P13_id
YJGNBPXONONVEW-UHFFFAOYSA-N	YJGNBPXONONVEW	CNC(=O)C1CCN(C(=O)c2nc(-c3ccc(Cl)cc3)nc(C)c2)CC1	CNC(=O)C1CCN(C(=O)c2nc(-c3ccc(Cl)cc3)nc(C)c2)CC1	Z1497496312	['Z1497496312', '1-[2-(4-chlorophenyl)-6-methylpyrimidine-4-carbonyl]-N-methylpiperidine-4-carboxamide', 'Z1497496312', '1-[2-(4-chlorophenyl)-6-methylpyrimidine-4-carbonyl]-N-methylpiperidine-4-carboxamide', None]	372.135304	2.2141800000000007	both	enamdisc	pluskal_enamine_5009_P13_id
PNWILEWYMMEEJI-UHFFFAOYSA-N	PNWILEWYMMEEJI	CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1	CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1	AKOS008899216	['AKOS008899216', 'N-[3-(pyrrolidin-1-yl)phenyl]-2-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamido}pentanamide', 'AKOS008899216', 'N-[3-(pyrrolidin-1-yl)phenyl]-2-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamido}pentanamide', None]	447.238273	1.7226599999999996	both	enamdisc	pluskal_enamine_5009_P13_id
IUFICTYICKCTKQ-HNNXBMFYSA-N	IUFICTYICKCTKQ	CC(C)C(N)C(=O)NCC(=O)NCCN(C)c1ccccc1	CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1	Z1558326435	['Z1558326435', '(2S)-2-amino-3-methyl-N-[({2-[methyl(phenyl)amino]ethyl}carbamoyl)methyl]butanamide', 'Z1558326435', '(2S)-2-amino-3-methyl-N-[({2-[methyl(phenyl)amino]ethyl}carbamoyl)methyl]butanamide', None]	306.205576	-0.0421099999999978	both	enamdisc	pluskal_enamine_5009_P13_id
HSNWOLIXYBQFRX-AWEZNQCLSA-N	HSNWOLIXYBQFRX	Cc1ccc(NC(=O)N2CCCC2c2nocc2)cc1	Cc1ccc(NC(=O)N2CCC[C@H]2c2nocc2)cc1	Z3409707528	['Z3409707528', '(2S)-N-(4-methylphenyl)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carboxamide', 'Z3409707528', '(2S)-N-(4-methylphenyl)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carboxamide', None]	271.132077	2.8619900000000014	positive	enamdisc	pluskal_enamine_5009_P13_id
OSADADDOSYFFDR-UHFFFAOYSA-N	OSADADDOSYFFDR	O=C(O)CCC1CCCN1S(=O)(=O)c1c(Cl)ccc(F)c1	O=C(O)CCC1CCCN1S(=O)(=O)c1c(Cl)ccc(F)c1	AKOS033931213	['AKOS033931213', 'Z2506230253', '3-[1-(2-Chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]propanoic acid', '3-[1-(2-chloro-5-fluorobenzenesulfonyl)pyrrolidin-2-yl]propanoic acid', 'AKOS033931213', '3-[1-(2-chloro-5-fluorobenzenesulfonyl)pyrrolidin-2-yl]propanoic acid', None]	335.039435	2.3889900000000006	both	enamdisc	pluskal_enamine_5009_P13_id
CYZOJSKZBJOTHE-UHFFFAOYSA-N	CYZOJSKZBJOTHE	CNC(=O)C1CCCCN1C(=O)Cc1c(C)oc(-c2cscc2)n1	CNC(=O)C1CCCCN1C(=O)Cc1c(C)oc(-c2cscc2)n1	Z1038226542	['Z1038226542', 'N-methyl-1-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)acetyl]piperidine-2-carboxamide', 'N-methyl-1-{2-[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]acetyl}piperidine-2-carboxamide', 'Z1038226542', 'N-methyl-1-{2-[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]acetyl}piperidine-2-carboxamide', None]	347.130363	1.89168	positive	enamdisc	pluskal_enamine_5009_P13_id
UZXXSCDMWMKQPH-UHFFFAOYSA-N	UZXXSCDMWMKQPH	CCOc1ncc(-c2noc(C3(O)CCCCC3)n2)nc1	CCOc1ncc(-c2noc(C3(O)CCCCC3)n2)nc1	Z1890234727	['Z1890234727', '1-[3-(5-ethoxypyrazin-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol', 'Z1890234727', '1-[3-(5-ethoxypyrazin-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol', None]	290.13789	1.17986	positive	enamdisc	pluskal_enamine_5009_P13_id
GXOIDTTXZUMBPM-UHFFFAOYSA-N	GXOIDTTXZUMBPM	c1ccc(-c2nc(N3CCNCC3)nc3ccccc23)cc1	c1ccc(-c2nc(N3CCNCC3)nc3ccccc23)cc1	4-phenyl-2-(piperazin-1-yl)quinazoline	"['4-phenyl-2-(piperazin-1-yl)quinazoline' '79458-26-7'
 '4-phenyl-2-piperazin-1-ylquinazoline' 'MLS000555848' 'Oprea1_291983'
 'Oprea1_801788' 'SCHEMBL4818110' 'CHEMBL1349548' 'REGID_for_CID_3763388'
 'HMS2321D04' 'AKOS002846397' '4-Phenyl-2-piperazin-1-yl-quinazoline'
 'SMR000147365' 'CS-0236432' 'EN300-1709318' 'SR-01000469393'
 'SR-01000469393-1']"	290.153147	1.5173499999999995	positive	enamdisc	pluskal_enamine_5009_P14_id
HTFUIYOLZFXOMK-UHFFFAOYSA-N	HTFUIYOLZFXOMK	COc1nc(NC(=O)Cc2ccc(C)cc2)nc(C)c1	COc1nc(NC(=O)Cc2ccc(C)cc2)nc(C)c1	Z1592195716	['Z1592195716', 'N-(4-methoxy-6-methylpyrimidin-2-yl)-2-(4-methylphenyl)acetamide', 'Z1592195716', 'N-(4-methoxy-6-methylpyrimidin-2-yl)-2-(4-methylphenyl)acetamide', None]	271.132077	1.2760899999999995	positive	enamdisc	pluskal_enamine_5009_P14_id
OQHXIPLGIJZPKC-UHFFFAOYSA-N	OQHXIPLGIJZPKC	CNc1cc(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c(Cl)cc1	CNc1cc(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c(Cl)cc1	AKOS033808640	"['AKOS033808640' 'Z2228774198'
 '2-chloro-5-(methylamino)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]benzamide']"	372.135304	2.32127	both	enamdisc	pluskal_enamine_5009_P14_id
PSWHDBVDELEQSI-UHFFFAOYSA-N	PSWHDBVDELEQSI	CN(C)CCOc1nccc(CNC(=O)N2CCCC2(C)C)c1	CN(C)CCOc1nccc(CNC(=O)N2CCCC2(C)C)c1	AKOS033415749	['AKOS033415749', 'Z1543522552', 'N-({2-[2-(dimethylamino)ethoxy]pyridin-4-yl}methyl)-2,2-dimethylpyrrolidine-1-carboxamide', 'AKOS033415749', 'N-({2-[2-(dimethylamino)ethoxy]pyridin-4-yl}methyl)-2,2-dimethylpyrrolidine-1-carboxamide', None]	320.221226	1.5888799999999996	positive	enamdisc	pluskal_enamine_5009_P14_id
UYMZFUSBGDKMEX-UHFFFAOYSA-N	UYMZFUSBGDKMEX	O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1	O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1	AKOS032983695	['AKOS032983695', '5-chloro-N-[(oxan-2-yl)methanesulfonyl]furan-2-carboxamide', 'AKOS032983695', '5-chloro-N-[(oxan-2-yl)methanesulfonyl]furan-2-carboxamide', None]	307.028121	1.5069899999999998	both	enamdisc	pluskal_enamine_5009_P14_id
SDVKVKQLPFCSAH-UHFFFAOYSA-N	SDVKVKQLPFCSAH	N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2	N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2	2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide	['2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide']	347.141596	0.6349399999999996	both	enamdisc	pluskal_enamine_5009_P14_id
WSFGOSZOXWNECI-UHFFFAOYSA-N	WSFGOSZOXWNECI	CSCCNc1c(Cl)c(=O)n(-c2nc3ccccc3[nH]2)nc1	CSCCNc1c(Cl)c(=O)n(-c2nc3ccccc3[nH]2)nc1	Z86330500	['Z86330500', '2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-{[2-(methylsulfanyl)ethyl]amino}-2,3-dihydropyridazin-3-one', 'Z86330500', '2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-{[2-(methylsulfanyl)ethyl]amino}-2,3-dihydropyridazin-3-one', None]	335.060759	2.43795	both	enamdisc	pluskal_enamine_5009_P14_id
DSKGSDTXXLBOLH-UHFFFAOYSA-N	DSKGSDTXXLBOLH	CS(=O)(=O)N1CCN(C(=O)C2(c3cc(Br)ccc3)CC2)Cc2ccccc21	CS(=O)(=O)N1CCN(C(=O)C2(c3cc(Br)ccc3)CC2)Cc2ccccc21	Z1547594689	['Z1547594689', '4-[1-(3-bromophenyl)cyclopropanecarbonyl]-1-methanesulfonyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine', 'Z1547594689', '4-[1-(3-bromophenyl)cyclopropanecarbonyl]-1-methanesulfonyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine', None]	448.045626	2.7990700000000013	positive	enamdisc	pluskal_enamine_5009_P14_id
BNTCEALNHROCCG-UHFFFAOYSA-N	BNTCEALNHROCCG	Cc1ccc(C(=O)N2CCC(c3n[nH]c(O)c3)C2)cc1	Cc1ccc(C(=O)N2CCC(c3n[nH]c(O)c3)C2)cc1	3-[1-(4-methylbenzoyl)pyrrolidin-3-yl]-1H-pyrazol-5-ol	['3-[1-(4-methylbenzoyl)pyrrolidin-3-yl]-1H-pyrazol-5-ol']	271.132077	1.42688	both	enamdisc	pluskal_enamine_5009_P15_id
ZNKMLPRPTSRLDH-UHFFFAOYSA-N	ZNKMLPRPTSRLDH	O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1	O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1	Z2228945279	['Z2228945279', '2-cyclopropyl-6-oxo-N-({1-[(thiophen-2-yl)methyl]piperidin-4-yl}methyl)-1,6-dihydropyrimidine-4-carboxamide', 'Z2228945279', '2-cyclopropyl-6-oxo-N-({1-[(thiophen-2-yl)methyl]piperidin-4-yl}methyl)-1,6-dihydropyrimidine-4-carboxamide', None]	372.161997	3.0865600000000013	both	enamdisc	pluskal_enamine_5009_P15_id
QTCNCVRMEKNOAE-UHFFFAOYSA-N	QTCNCVRMEKNOAE	O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1	O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1	Z1234579641	['Z1234579641', 'N-(2-hydroxyphenyl)-3-(pyrazin-2-yloxy)benzamide', 'Z1234579641', 'N-(2-hydroxyphenyl)-3-(pyrazin-2-yloxy)benzamide', None]	307.095691	1.40425	both	enamdisc	pluskal_enamine_5009_P15_id
FOGIWDOGORFTBY-JTQLQIEISA-N	FOGIWDOGORFTBY	CC(c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C	C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C	Z2160622534	['Z2160622534', '[(1S)-1-{3-[1-(2-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl}ethyl]dimethylamine', 'Z2160622534', '[(1S)-1-{3-[1-(2-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl}ethyl]dimethylamine', None]	335.063324	3.370470000000002	positive	enamdisc	pluskal_enamine_5009_P15_id
ZYKNPWUMSSXIRX-UHFFFAOYSA-N	ZYKNPWUMSSXIRX	CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1	CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1	AKOS034142307	['AKOS034142307', '2-(butylamino)-4-cyano-N-[2-(1H-pyrazol-4-yl)ethyl]benzene-1-sulfonamide', 'AKOS034142307', '2-(butylamino)-4-cyano-N-[2-(1H-pyrazol-4-yl)ethyl]benzene-1-sulfonamide', None]	347.141596	1.4163399999999997	both	enamdisc	pluskal_enamine_5009_P15_id
CWYBEWWJEHZAFE-UHFFFAOYSA-N	CWYBEWWJEHZAFE	CC(O)c1cn(C2CN(C(=O)CCCC3CCCCC3)C2)nn1	CC(O)c1cn(C2CN(C(=O)CCCC3CCCCC3)C2)nn1	Z1625741179	['Z1625741179', '4-cyclohexyl-1-{3-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]azetidin-1-yl}butan-1-one', 'Z1625741179', '4-cyclohexyl-1-{3-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]azetidin-1-yl}butan-1-one', None]	320.221226	2.410590000000001	both	enamdisc	pluskal_enamine_5009_P15_id
UBZANJDPKLZJSZ-UHFFFAOYSA-N	UBZANJDPKLZJSZ	COCCN1CC(C(=O)Nc2nc3c(cc(S(=O)(=O)N4CCCC4)cc3)s2)CC1=O	COCCN1CC(C(=O)Nc2nc3c(cc(S(=O)(=O)N4CCCC4)cc3)s2)CC1=O	Z368041070	['Z368041070', '1-(2-methoxyethyl)-5-oxo-N-[6-(pyrrolidine-1-sulfonyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide', 'Z368041070', '1-(2-methoxyethyl)-5-oxo-N-[6-(pyrrolidine-1-sulfonyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide', None]	452.118812	0.5971600000000006	both	enamdisc	pluskal_enamine_5009_P15_id
XTTPKWCNCWUYIY-UHFFFAOYSA-N	XTTPKWCNCWUYIY	CC1CN(c2ncc(CNC(=O)NC3CC3)cc2)CCO1	CC1CN(c2ncc(CNC(=O)NC3CC3)cc2)CCO1	Z432507212	['Z432507212', '3-cyclopropyl-1-{[6-(2-methylmorpholin-4-yl)pyridin-3-yl]methyl}urea', 'Z432507212', '3-cyclopropyl-1-{[6-(2-methylmorpholin-4-yl)pyridin-3-yl]methyl}urea', None]	290.174276	0.8329799999999996	positive	enamdisc	pluskal_enamine_5009_P15_id
MRUKGZTXVRSIMH-UHFFFAOYSA-N	MRUKGZTXVRSIMH	CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1	CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1	Z3466684731	['Z3466684731', '1-hydroxy-N-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}cyclopropane-1-carboxamide', 'Z3466684731', '1-hydroxy-N-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}cyclopropane-1-carboxamide', None]	271.132077	1.3296799999999998	both	enamdisc	pluskal_enamine_5009_P16_id
XYNULRDILWIRQQ-UHFFFAOYSA-N	XYNULRDILWIRQQ	CC(c1ccccc1)C(NC(=O)c1csc(N2CCCCC2)n1)C(N)=O	CC(c1ccccc1)C(NC(=O)c1csc(N2CCCCC2)n1)C(N)=O	Z2872239132	['Z2872239132', '3-phenyl-2-{[2-(piperidin-1-yl)-1,3-thiazol-4-yl]formamido}butanamide', 'Z2872239132', '3-phenyl-2-{[2-(piperidin-1-yl)-1,3-thiazol-4-yl]formamido}butanamide', None]	372.161997	2.03077	positive	enamdisc	pluskal_enamine_5009_P16_id
AUKMXOGIINSXEY-UHFFFAOYSA-N	AUKMXOGIINSXEY	COc1cc(NC(=O)c2nn(-c3ccccc3)nc2C)c(OC)cc1NC(=O)c1ccccc1	COc1cc(NC(=O)c2nn(-c3ccccc3)nc2C)c(OC)cc1NC(=O)c1ccccc1	Z29703565	['Z29703565', 'N-(4-benzamido-2,5-dimethoxyphenyl)-5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide', 'Z29703565', 'N-(4-benzamido-2,5-dimethoxyphenyl)-5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide', None]	457.175004	2.05734	positive	enamdisc	pluskal_enamine_5009_P16_id
VMUIDFDSUVRSPE-CYBMUJFWSA-N	VMUIDFDSUVRSPE	O=C(C1CCN(c2nccnc2)CC1)N1CCCC1CO	O=C(C1CCN(c2nccnc2)CC1)N1CCC[C@@H]1CO	Z1529774295	['Z1529774295', '[(2R)-1-[1-(pyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl]methanol', 'Z1529774295', '[(2R)-1-[1-(pyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl]methanol', None]	290.174276	0.2956899999999998	both	enamdisc	pluskal_enamine_5009_P16_id
RBXWPZPEEXAQLU-UHFFFAOYSA-N	RBXWPZPEEXAQLU	CS(=O)(=O)N1CCN(C(=O)c2c3[nH]ccc3ccc2)CC1	CS(=O)(=O)N1CCN(C(=O)c2c3[nH]ccc3ccc2)CC1	AKOS015010688	['AKOS015010688', '1H-indol-7-yl-(4-methylsulfonylpiperazin-1-yl)methanone', 'Z1267802134', '7-(4-methanesulfonylpiperazine-1-carbonyl)-1H-indole', 'AKOS015010688', '7-(4-methanesulfonylpiperazine-1-carbonyl)-1H-indole', None]	307.099062	0.4021699999999999	both	enamdisc	pluskal_enamine_5009_P16_id
KJTKRHXJCXMDRI-UHFFFAOYSA-N	KJTKRHXJCXMDRI	CN1CCN(c2c3c(Br)cn(C4CC4)c3ncn2)CC1	CN1CCN(c2c3c(Br)cn(C4CC4)c3ncn2)CC1	Z4024590742	['Z4024590742', '1-{5-bromo-7-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-methylpiperazine', 'Z4024590742', '1-{5-bromo-7-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-methylpiperazine', None]	335.074558	1.47147	positive	enamdisc	pluskal_enamine_5009_P16_id
SVEFEGJXEBSVRI-UHFFFAOYSA-N	SVEFEGJXEBSVRI	CCOc1nc(NCc2cc(N3CCCC3)nc(C)c2)ncc1Cl	CCOc1nc(NCc2cc(N3CCCC3)nc(C)c2)ncc1Cl	Z2479211409	['Z2479211409', '5-chloro-4-ethoxy-N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}pyrimidin-2-amine', 'Z2479211409', '5-chloro-4-ethoxy-N-{[2-methyl-6-(pyrrolidin-1-yl)pyridin-4-yl]methyl}pyrimidin-2-amine', None]	347.151288	2.1113699999999995	positive	enamdisc	pluskal_enamine_5009_P16_id
SJWZDCIZPXVBFG-UHFFFAOYSA-N	SJWZDCIZPXVBFG	CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O	CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O	Z1514931321	['Z1514931321', 'N-(adamantan-1-yl)-2-{[(2-hydroxycyclopentyl)methyl](methyl)amino}acetamide', 'Z1514931321', 'N-(adamantan-1-yl)-2-{[(2-hydroxycyclopentyl)methyl](methyl)amino}acetamide', None]	320.246378	2.1642	positive	enamdisc	pluskal_enamine_5009_P16_id
LMLITORSZYWNOI-APPZFPTMSA-N	LMLITORSZYWNOI	O=C(O)C1CCC(NS(=O)(=O)c2c(F)cc(Cl)cc2)C1	O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)c2c(F)cc(Cl)cc2)C1	AKOS034811905	['AKOS034811905', 'Z1970516922', 'rac-(1R,3S)-3-(4-chloro-2-fluorobenzenesulfonamido)cyclopentane-1-carboxylic acid', 'AKOS034811905', 'rac-(1R,3S)-3-(4-chloro-2-fluorobenzenesulfonamido)cyclopentane-1-carboxylic acid', None]	321.023785	1.90269	negative	enamdisc	pluskal_enamine_5009_P17_id
ZSVXOWLNBBGVAW-UHFFFAOYSA-N	ZSVXOWLNBBGVAW	Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O	Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O	Z1102993588	['Z1102993588', '6-{[2-(4-fluorophenyl)-2-(morpholin-4-yl)ethyl]amino}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'Z1102993588', '6-{[2-(4-fluorophenyl)-2-(morpholin-4-yl)ethyl]amino}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	372.171002	1.3172499999999998	both	enamdisc	pluskal_enamine_5009_P17_id
FHEASHYEUFSHNB-UHFFFAOYSA-N	FHEASHYEUFSHNB	O=C(CCC1CCNCC1)NC1CC1c1cc(F)ccc1	O=C(CCC1CCNCC1)NC1CC1c1cc(F)ccc1	Z2439232141	['Z2439232141', 'N-[2-(3-fluorophenyl)cyclopropyl]-3-(piperidin-4-yl)propanamide', 'Z2439232141', 'N-[2-(3-fluorophenyl)cyclopropyl]-3-(piperidin-4-yl)propanamide', None]	290.179442	2.522890000000001	positive	enamdisc	pluskal_enamine_5009_P17_id
YZXOMSOQLYBLJN-UHFFFAOYSA-N	YZXOMSOQLYBLJN	O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccccc1CN1CCCC1=O	O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccccc1CN1CCCC1=O	Z1037643364	['Z1037643364', '2-{7-oxo-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl}-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)acetamide', 'Z1037643364', '2-{7-oxo-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl}-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)acetamide', None]	457.186238	1.588039999999999	both	enamdisc	pluskal_enamine_5009_P17_id
CAUWDJFDKQJQIY-UHFFFAOYSA-N	CAUWDJFDKQJQIY	COc1ccccc1-c1n[nH]c(C(=O)N2CC(C)C2)c1	COc1ccccc1-c1n[nH]c(C(=O)N2CC(C)C2)c1	Z2014378337	['Z2014378337', '3-(2-methoxyphenyl)-5-(3-methylazetidine-1-carbonyl)-1H-pyrazole', 'Z2014378337', '3-(2-methoxyphenyl)-5-(3-methylazetidine-1-carbonyl)-1H-pyrazole', None]	271.132077	1.2800600000000002	positive	enamdisc	pluskal_enamine_5009_P17_id
DTENBMSGSSYGML-UHFFFAOYSA-N	DTENBMSGSSYGML	COc1cc(OC)c(CN(C)C(=O)c2ccc(C(=O)O)s2)cc1	COc1cc(OC)c(CN(C)C(=O)c2ccc(C(=O)O)s2)cc1	AKOS026943766	['AKOS026943766', 'Z271232648', '5-{[(2,4-dimethoxyphenyl)methyl](methyl)carbamoyl}thiophene-2-carboxylic acid', 'AKOS026943766', '5-{[(2,4-dimethoxyphenyl)methyl](methyl)carbamoyl}thiophene-2-carboxylic acid', None]	335.082744	1.6467500000000004	both	enamdisc	pluskal_enamine_5009_P17_id
OJZZITZURFOUEI-UHFFFAOYSA-N	OJZZITZURFOUEI	C=CCC(F)(F)C(=O)N1CCN(c2n[nH]c(-c3cnccc3)c2)CC1	C=CCC(F)(F)C(=O)N1CCN(c2n[nH]c(-c3cnccc3)c2)CC1	2,2-difluoro-1-{4-[3-(pyridin-3-yl)-1H-pyrazol-5-yl]piperazin-1-yl}pent-4-en-1-one	['2,2-difluoro-1-{4-[3-(pyridin-3-yl)-1H-pyrazol-5-yl]piperazin-1-yl}pent-4-en-1-one']	347.155767	1.5710699999999995	both	enamdisc	pluskal_enamine_5009_P17_id
KXWAEKDUAFVAQO-UHFFFAOYSA-N	KXWAEKDUAFVAQO	CCC1CN(S(=O)(=O)c2cn(C)cn2)c2ccccc2O1	CCC1CN(S(=O)(=O)c2cn(C)cn2)c2ccccc2O1	2-ethyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine	['2-ethyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine']	307.099062	0.83537	positive	enamdisc	pluskal_enamine_5009_P17_id
XPOBDSDVPQSTNM-UHFFFAOYSA-N	XPOBDSDVPQSTNM	CC(C)C(=O)N1CCCN(C(=O)Nc2ccccc2N2CCCC2=O)CC1	CC(C)C(=O)N1CCCN(C(=O)Nc2ccccc2N2CCCC2=O)CC1	AKOS033032186	['AKOS033032186', 'Z1088274812', '4-(2-methylpropanoyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide', 'AKOS033032186', '4-(2-methylpropanoyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide', None]	372.216141	1.77438	positive	enamdisc	pluskal_enamine_5009_P18_id
VBDLQKCVPSPMID-UHFFFAOYSA-N	VBDLQKCVPSPMID	O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1	O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1	954261-97-3	"['954261-97-3' '1-((2-Nitrophenyl)sulfonyl)-1,4-diazepane'
 '1-(2-NITRO-BENZENESULFONYL)-[1,4]DIAZEPANE'
 '1-(2-nitrobenzenesulfonyl)-1,4-diazepane'
 '1-(2-nitrophenyl)sulfonyl-1,4-diazepane'
 '1-[(2-NITROPHENYL)SULFONYL]-1,4-DIAZEPANE' 'DTXSID20588552'
 'AKOS000145615' 'SB40293' 'CS-0269470'
 '1-(2-Nitrobenzene-1-sulfonyl)-1,4-diazepane' 'EN300-1169675'
 '1-(2-NITRO-BENZENESULFONYL)-[1,4]DIAZEPANE HYDROCHLORIDE' '1187929-45-8'
 '1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride'
 '1-(2-nitrobenzenesulfonyl)-1,4-diazepane hydrochloride'
 '1-((2-Nitrophenyl)sulfonyl)-1,4-diazepane hydrochloride' 'AKOS025981471'
 'SB31283' 'EN300-23229560' 'Z1491227700']"	285.078327	0.0901799999999997	positive	enamdisc	pluskal_enamine_5009_P18_id
UUSXRRGWXSGJPZ-UHFFFAOYSA-N	UUSXRRGWXSGJPZ	CC1(C)CN(C(=O)Cn2c(=O)cnc3ccccc32)C1c1ccccc1	CC1(C)CN(C(=O)Cn2c(=O)cnc3ccccc32)C1c1ccccc1	AKOS034598858	['AKOS034598858', 'Z809306498', '1-[2-(3,3-dimethyl-2-phenylazetidin-1-yl)-2-oxoethyl]-1,2-dihydroquinoxalin-2-one', 'AKOS034598858', '1-[2-(3,3-dimethyl-2-phenylazetidin-1-yl)-2-oxoethyl]-1,2-dihydroquinoxalin-2-one', None]	347.163377	3.4229600000000024	positive	enamdisc	pluskal_enamine_5009_P18_id
JETSYNQAOHYGKE-UHFFFAOYSA-N	JETSYNQAOHYGKE	CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1	CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1	Z2983103662	['Z2983103662', '4-(N-methyl-1-cyclobutyl-1H-pyrazole-5-sulfonamido)benzoic acid', 'Z2983103662', '4-(N-methyl-1-cyclobutyl-1H-pyrazole-5-sulfonamido)benzoic acid', None]	335.093977	1.58807	negative	enamdisc	pluskal_enamine_5009_P18_id
QGDVTSKJWWKJRQ-UHFFFAOYSA-N	QGDVTSKJWWKJRQ	CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O	CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O	Z1000935708	['Z1000935708', '2-{1,3-dioxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-2-yl}-N-{[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}acetamide', 'Z1000935708', '2-{1,3-dioxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-2-yl}-N-{[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl}acetamide', None]	459.154269	0.4021500000000001	both	enamdisc	pluskal_enamine_5009_P18_id
LOXBZVJGLVZMDL-UHFFFAOYSA-N	LOXBZVJGLVZMDL	COc1cccc(CC(=O)Nc2nnc(C)c(C)c2)c1	COc1cccc(CC(=O)Nc2nnc(C)c(C)c2)c1	Z1210154122	['Z1210154122', 'N-(5,6-dimethylpyridazin-3-yl)-2-(3-methoxyphenyl)acetamide', 'Z1210154122', 'N-(5,6-dimethylpyridazin-3-yl)-2-(3-methoxyphenyl)acetamide', None]	271.132077	1.2760899999999995	positive	enamdisc	pluskal_enamine_5009_P18_id
CJHOFJJNLHVEOI-UHFFFAOYSA-N	CJHOFJJNLHVEOI	Cc1nn(C)c2c1cc(C(=O)N1CCC(CC(=O)O)C1)s2	Cc1nn(C)c2c1cc(C(=O)N1CCC(CC(=O)O)C1)s2	AKOS015287458	['AKOS015287458', 'Z1269311867', '2-[1-(1,3-dimethylthieno[2,3-c]pyrazole-5-carbonyl)pyrrolidin-3-yl]acetic acid', '2-(1-{1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidin-3-yl)acetic acid', 'AKOS015287458', '2-(1-{1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidin-3-yl)acetic acid', None]	307.099062	1.34218	both	enamdisc	pluskal_enamine_5009_P18_id
QQJPBTDMLCYJMW-UHFFFAOYSA-N	QQJPBTDMLCYJMW	COCC1(CNc2nccn3c(C)nnc23)CCNCC1	COCC1(CNc2nccn3c(C)nnc23)CCNCC1	AKOS026817749	['AKOS026817749', 'Z2368598234', 'N-{[4-(methoxymethyl)piperidin-4-yl]methyl}-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine', 'AKOS026817749', 'N-{[4-(methoxymethyl)piperidin-4-yl]methyl}-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine', None]	290.185509	0.2112900000000002	positive	enamdisc	pluskal_enamine_5009_P18_id
RPWJBIRORHGFMV-UHFFFAOYSA-N	RPWJBIRORHGFMV	O=C(CCNC(=O)N1CCN(CCc2ccccc2)CC1)N1CCCCC1	O=C(CCNC(=O)N1CCN(CCc2ccccc2)CC1)N1CCCCC1	AKOS034416897	['AKOS034416897', 'Z510625478', 'N-(3-oxo-3-piperidin-1-ylpropyl)-4-(2-phenylethyl)piperazine-1-carboxamide', 'N-[3-oxo-3-(piperidin-1-yl)propyl]-4-(2-phenylethyl)piperazine-1-carboxamide', 'AKOS034416897', 'N-[3-oxo-3-(piperidin-1-yl)propyl]-4-(2-phenylethyl)piperazine-1-carboxamide', None]	372.252526	1.90419	positive	enamdisc	pluskal_enamine_5009_P19_id
STUSMORMWQBCBQ-DYVFJYSZSA-N	STUSMORMWQBCBQ	COCCn1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2C)n1	COCCn1ccc(C(=O)N2CCO[C@H](c3cc(F)ccc3)[C@H]2C)n1	CHEMBL4931638	['CHEMBL4931638', 'AKOS034813091', 'Z2454476854', '[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone', 'rac-(2R,3R)-2-(3-fluorophenyl)-4-[1-(2-methoxyethyl)-1H-pyrazole-3-carbonyl]-3-methylmorpholine', 'CHEMBL4931638', 'rac-(2R,3R)-2-(3-fluorophenyl)-4-[1-(2-methoxyethyl)-1H-pyrazole-3-carbonyl]-3-methylmorpholine', None]	347.16452	2.1613800000000003	positive	enamdisc	pluskal_enamine_5009_P19_id
NTJYUZQCWDCWRE-UHFFFAOYSA-N	NTJYUZQCWDCWRE	CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1	CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1	3-(2-chlorophenyl)-2-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)propan-2-yl]propanamide	['3-(2-chlorophenyl)-2-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)propan-2-yl]propanamide']	307.119988	1.97378	both	enamdisc	pluskal_enamine_5009_P19_id
VHTNKJJNFKYACG-UHFFFAOYSA-N	VHTNKJJNFKYACG	O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1	O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1	Z489078316	['Z489078316', '2-(4-fluorophenyl)-N-({2-[(morpholine-4-sulfonyl)methyl]phenyl}methyl)pyrrolidine-1-carboxamide', 'Z489078316', '2-(4-fluorophenyl)-N-({2-[(morpholine-4-sulfonyl)methyl]phenyl}methyl)pyrrolidine-1-carboxamide', None]	461.178456	2.870270000000001	both	enamdisc	pluskal_enamine_5009_P19_id
YCMWVPSMJSAJPB-UHFFFAOYSA-N	YCMWVPSMJSAJPB	CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1	CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1	AKOS026656346	['AKOS026656346', 'Z2068102481', '2-(4-chlorophenyl)-2-[2-(1H-pyrazol-1-yl)propanamido]butanoic acid', 'AKOS026656346', '2-(4-chlorophenyl)-2-[2-(1H-pyrazol-1-yl)propanamido]butanoic acid', None]	335.103669	2.5490900000000005	both	enamdisc	pluskal_enamine_5009_P19_id
GKQQSUMGBGDAFM-UHFFFAOYSA-N	GKQQSUMGBGDAFM	c1cn(-c2cc(N3CCC4(CCOC4)C3)ncn2)cn1	c1cn(-c2cc(N3CCC4(CCOC4)C3)ncn2)cn1	Z1401276243	['Z1401276243', '7-[6-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-oxa-7-azaspiro[4.4]nonane', 'Z1401276243', '7-[6-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-oxa-7-azaspiro[4.4]nonane', None]	271.14331	0.7084799999999998	both	enamdisc	pluskal_enamine_5009_P19_id
CBSNIJMTUXPQIV-UHFFFAOYSA-N	CBSNIJMTUXPQIV	NC(=O)C1(O)CCN(C(=O)c2noc(-c3cccs3)c2)CC1	NC(=O)C1(O)CCN(C(=O)c2noc(-c3cccs3)c2)CC1	Z2028178844	['Z2028178844', '4-hydroxy-1-[5-(thiophen-2-yl)-1,2-oxazole-3-carbonyl]piperidine-4-carboxamide', 'Z2028178844', '4-hydroxy-1-[5-(thiophen-2-yl)-1,2-oxazole-3-carbonyl]piperidine-4-carboxamide', None]	321.078327	0.4207700000000001	both	enamdisc	pluskal_enamine_5009_P19_id
PQMABYAYRJCPJT-UHFFFAOYSA-N	PQMABYAYRJCPJT	Cc1n[nH]c(C)c1CCC(=O)N1CCC(N2CCCC2)C1	Cc1n[nH]c(C)c1CCC(=O)N1CCC(N2CCCC2)C1	AKOS033008417	"['AKOS033008417', 'Z1050876886', ""1-{[1,3'-bipyrrolidin]-1'-yl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one"", 'AKOS033008417', ""1-{[1,3'-bipyrrolidin]-1'-yl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one"", None]"	290.210661	1.4917099999999996	positive	enamdisc	pluskal_enamine_5009_P19_id
SJMWEHPCEKMUOV-UHFFFAOYSA-N	SJMWEHPCEKMUOV	O=C(NCc1cc(-n2cccn2)ncc1)N(Cc1ccccc1)C1CC1	O=C(NCc1cc(-n2cccn2)ncc1)N(Cc1ccccc1)C1CC1	Z509046298	['Z509046298', '1-benzyl-1-cyclopropyl-3-{[2-(1H-pyrazol-1-yl)pyridin-4-yl]methyl}urea', 'Z509046298', '1-benzyl-1-cyclopropyl-3-{[2-(1H-pyrazol-1-yl)pyridin-4-yl]methyl}urea', None]	347.17461	2.842070000000001	positive	enamdisc	pluskal_enamine_5009_P20_id
JMAZNJQPWSPOQC-FZMZJTMJSA-N	JMAZNJQPWSPOQC	CC(C)(C)NC(=O)NC(=O)CNC1Cc2ccccc2OC1C(F)(F)F	CC(C)(C)NC(=O)NC(=O)CN[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F	CHEMBL4952595	['CHEMBL4952595', 'rac-3-tert-butyl-1-(2-{[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]amino}acetyl)urea', 'CHEMBL4952595', 'rac-3-tert-butyl-1-(2-{[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]amino}acetyl)urea', None]	373.161326	1.6177800000000009	both	enamdisc	pluskal_enamine_5009_P20_id
NPMUSMLYTHFFIL-UHFFFAOYSA-N	NPMUSMLYTHFFIL	COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	Z2569847548	['Z2569847548', '3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid', 'Z2569847548', '3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid', None]	335.148121	-0.5115199999999975	both	enamdisc	pluskal_enamine_5009_P20_id
CWAGTURTZHGCPR-UHFFFAOYSA-N	CWAGTURTZHGCPR	Cn1ccc(-c2noc(C(c3ccccc3)C3CC3)n2)cc1=O	Cn1ccc(-c2noc(C(c3ccccc3)C3CC3)n2)cc1=O	Z2370335164	['Z2370335164', '4-{5-[cyclopropyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl}-1-methyl-1,2-dihydropyridin-2-one', 'Z2370335164', '4-{5-[cyclopropyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl}-1-methyl-1,2-dihydropyridin-2-one', None]	307.132077	3.3876500000000025	positive	enamdisc	pluskal_enamine_5009_P20_id
LLJLXJLTSGRUJC-UHFFFAOYSA-N	LLJLXJLTSGRUJC	CN1CCN(c2nc3ccccc3c(N(C)C)n2)CC1	CN1CCN(c2nc3ccccc3c(N(C)C)n2)CC1	CHEMBL4902065	['CHEMBL4902065', 'AKOS005760554', 'Z2271000063', 'N,N-dimethyl-2-(4-methylpiperazin-1-yl)quinazolin-4-amine', 'CHEMBL4902065', 'N,N-dimethyl-2-(4-methylpiperazin-1-yl)quinazolin-4-amine', None]	271.179696	0.2579599999999999	positive	enamdisc	pluskal_enamine_5009_P20_id
RGSSSUHXUBVEID-UHFFFAOYSA-N	RGSSSUHXUBVEID	O=S(=O)(CCCCl)NC1CC(Cn2cccn2)C1	O=S(=O)(CCCCl)NC1CC(Cn2cccn2)C1	Z3279395067	['Z3279395067', 'Z3409607740', 'Z3409607909', '3-chloro-N-{3-[(1H-pyrazol-1-yl)methyl]cyclobutyl}propane-1-sulfonamide', 'Z3279395067', '3-chloro-N-{3-[(1H-pyrazol-1-yl)methyl]cyclobutyl}propane-1-sulfonamide', None]	291.080825	1.2099999999999995	positive	enamdisc	pluskal_enamine_5009_P20_id
PLWCGSWVJUWKFW-UHFFFAOYSA-N	PLWCGSWVJUWKFW	Cn1ncc(NS(=O)(=O)c2cc3c(cc2)CCC3)c1C(=O)O	Cn1ncc(NS(=O)(=O)c2cc3c(cc2)CCC3)c1C(=O)O	Z1570832241	['Z1570832241', '4-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-2-methylpyrazole-3-carboxylic acid', '4-(2,3-dihydro-1H-indene-5-sulfonamido)-1-methyl-1H-pyrazole-5-carboxylic acid', 'Z1570832241', '4-(2,3-dihydro-1H-indene-5-sulfonamido)-1-methyl-1H-pyrazole-5-carboxylic acid', None]	321.078327	0.7550499999999996	negative	enamdisc	pluskal_enamine_5009_P20_id
VRBUXXLUUWKUDP-UHFFFAOYSA-N	VRBUXXLUUWKUDP	O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1	O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1	Z595378952	['Z595378952', '3-(1H-indol-2-yl)-N-[3-({3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}methyl)phenyl]piperidine-1-carboxamide', 'Z595378952', '3-(1H-indol-2-yl)-N-[3-({3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}methyl)phenyl]piperidine-1-carboxamide', None]	466.211724	4.204330000000003	both	enamdisc	pluskal_enamine_5009_P20_id
DVEYSYJAFIFFQH-NSHDSACASA-N	DVEYSYJAFIFFQH	Cc1c(C(=O)N2CCCC2C(=O)O)oc2c1cccc2F	Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F	Z224139662	"['Z224139662'
 '(2S)-1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid']"	291.090686	2.03168	both	enamdisc	pluskal_enamine_5009_P21_id
JJOWHDWWAGYQDM-UHFFFAOYSA-N	JJOWHDWWAGYQDM	Cc1cc(S(=O)(=O)NC(=O)C2CCCC(F)(F)C2)c(C)o1	Cc1cc(S(=O)(=O)NC(=O)C2CCCC(F)(F)C2)c(C)o1	Z2002499282	['Z2002499282', 'N-[(2,5-dimethylfuran-3-yl)sulfonyl]-3,3-difluorocyclohexane-1-carboxamide', 'Z2002499282', 'N-[(2,5-dimethylfuran-3-yl)sulfonyl]-3,3-difluorocyclohexane-1-carboxamide', None]	321.084635	2.3094100000000006	negative	enamdisc	pluskal_enamine_5009_P21_id
ASHULRFNPYXHJQ-UHFFFAOYSA-N	ASHULRFNPYXHJQ	NC(=O)C1CC(C(=O)N2CCC(N3CCCC3)C2)=NN1c1ccc(F)cc1	NC(=O)C1CC(C(=O)N2CCC(N3CCCC3)C2)=NN1c1ccc(F)cc1	AKOS033008385	"['AKOS033008385', 'Z1050864022', ""3-([1,3'-Bipyrrolidine]-1'-carbonyl)-1-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxamide"", ""3-{[1,3'-bipyrrolidine]-1'-carbonyl}-1-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxamide"", 'AKOS033008385', ""3-{[1,3'-bipyrrolidine]-1'-carbonyl}-1-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxamide"", None]"	373.191403	0.56179	positive	enamdisc	pluskal_enamine_5009_P21_id
WGMHFUHBTINSLT-UHFFFAOYSA-N	WGMHFUHBTINSLT	CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2c(ccs2)C1	CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2c(ccs2)C1	Z807694186	['Z807694186', '1-[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1-ethyl-3-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)urea', 'Z807694186', '1-[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1-ethyl-3-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)urea', None]	471.194025	1.97412	both	enamdisc	pluskal_enamine_5009_P21_id
AOVTUXAUJDOPOZ-UHFFFAOYSA-N	AOVTUXAUJDOPOZ	O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12	O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12	AKOS000262401	['AKOS000262401', 'Z335290276', '1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-3-carboxylic acid', '1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carboxylic acid', 'AKOS000262401', '1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carboxylic acid', None]	272.116092	1.4787699999999997	both	enamdisc	pluskal_enamine_5009_P21_id
MZUCRMLLIRKCLW-UHFFFAOYSA-N	MZUCRMLLIRKCLW	c1ccc(C2(c3nc(-c4ncncc4)no3)CCNCC2)cc1	c1ccc(C2(c3nc(-c4ncncc4)no3)CCNCC2)cc1	Z1505685549	['Z1505685549', '4-[5-(4-phenylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrimidine', 'Z1505685549', '4-[5-(4-phenylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyrimidine', None]	307.14331	1.7066599999999998	positive	enamdisc	pluskal_enamine_5009_P21_id
FLMAHPNWMKMSOI-UHFFFAOYSA-N	FLMAHPNWMKMSOI	CC(C)(O)CN1CCN(C(=O)Nc2c(N3CCCC3)nccc2)CC1	CC(C)(O)CN1CCN(C(=O)Nc2c(N3CCCC3)nccc2)CC1	Z1033336490	['Z1033336490', '4-(2-hydroxy-2-methylpropyl)-N-[2-(pyrrolidin-1-yl)pyridin-3-yl]piperazine-1-carboxamide', 'Z1033336490', '4-(2-hydroxy-2-methylpropyl)-N-[2-(pyrrolidin-1-yl)pyridin-3-yl]piperazine-1-carboxamide', None]	347.232125	0.8409800000000005	positive	enamdisc	pluskal_enamine_5009_P21_id
SOAUZZMLEITFSN-UHFFFAOYSA-N	SOAUZZMLEITFSN	COC1CCCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)C1	COC1CCCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)C1	AKOS033035389	['AKOS033035389', 'Z1091496958', '1-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-1H-1,3-benzodiazole', 'AKOS033035389', '1-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-1H-1,3-benzodiazole', None]	335.163377	2.603360000000001	positive	enamdisc	pluskal_enamine_5009_P21_id
OGCDSOMALISCSB-UHFFFAOYSA-N	OGCDSOMALISCSB	O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1	O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1	Z2844923629	['Z2844923629', '1-(pyrrolidin-1-yl)-2-[4-(quinolin-3-yl)-1H-1,2,3-triazol-1-yl]ethan-1-one', 'Z2844923629', '1-(pyrrolidin-1-yl)-2-[4-(quinolin-3-yl)-1H-1,2,3-triazol-1-yl]ethan-1-one', None]	307.14331	1.30726	positive	enamdisc	pluskal_enamine_5009_P22_id
JVFVCLKPNSRMDM-UHFFFAOYSA-N	JVFVCLKPNSRMDM	Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2	Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2	Z649889640	['Z649889640', 'N-[2-oxo-2-(piperidin-1-yl)ethyl]-3-{1,3,4-trimethyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanamide', 'Z649889640', 'N-[2-oxo-2-(piperidin-1-yl)ethyl]-3-{1,3,4-trimethyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanamide', None]	373.21139	1.2470799999999995	both	enamdisc	pluskal_enamine_5009_P22_id
XMYMBCOOEAWRGW-UHFFFAOYSA-N	XMYMBCOOEAWRGW	NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1	NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1	Z1171820962	['Z1171820962', '[1-(1H-indole-2-carbonyl)piperidin-3-yl]methanesulfonamide', 'Z1171820962', '[1-(1H-indole-2-carbonyl)piperidin-3-yl]methanesulfonamide', None]	321.114712	0.8254700000000001	both	enamdisc	pluskal_enamine_5009_P22_id
BNTSTXGUJNIPKT-UHFFFAOYSA-N	BNTSTXGUJNIPKT	CCC(C)(OC)C(=O)N1CCc2nc(N3CCN(C)CC3)ncc2C1	CCC(C)(OC)C(=O)N1CCc2nc(N3CCN(C)CC3)ncc2C1	Z3071537812	['Z3071537812', '2-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one', 'Z3071537812', '2-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one', None]	347.232125	0.4381700000000013	positive	enamdisc	pluskal_enamine_5009_P22_id
PSJYKHZUHLZTKH-UHFFFAOYSA-N	PSJYKHZUHLZTKH	O=C(Nc1cccc2ccccc12)NC1CCNC1	O=C(Nc1cccc2ccccc12)NC1CCNC1	AKOS009629372	"['AKOS009629372' '1-(naphthalen-1-yl)-3-(pyrrolidin-3-yl)urea'
 'EN300-7472235' '1154968-92-9' '2402837-37-8'
 '1-Naphthalen-1-yl-3-pyrrolidin-3-ylurea;hydrochloride' 'EN300-7472234'
 'Z4098799822' '1-(naphthalen-1-yl)-3-(pyrrolidin-3-yl)urea hydrochloride']"	255.137162	1.5141699999999998	both	enamdisc	pluskal_enamine_5009_P22_id
PEZFUKZRBGLGKR-SECBINFHSA-N	PEZFUKZRBGLGKR	CC(O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1	C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1	AKOS034825411	"['AKOS034825411' 'Z3063554948'
 '6-tert-butyl-N-[(2R)-2-hydroxypropyl]pyridine-3-sulfonamide']"	272.119463	0.87548	both	enamdisc	pluskal_enamine_5009_P22_id
HWKZZNNGSMAQIW-UHFFFAOYSA-N	HWKZZNNGSMAQIW	COc1c(F)cc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1	COc1c(F)cc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1	AKOS034440676	['AKOS034440676', 'Z544152688', '2-N-cyclopropyl-1-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide', 'N2-cyclopropyl-N1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide', 'AKOS034440676', 'N2-cyclopropyl-N1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide', None]	335.16452	1.2697799999999997	both	enamdisc	pluskal_enamine_5009_P22_id
YHEZEVKPTRXEQW-UHFFFAOYSA-N	YHEZEVKPTRXEQW	O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1	O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1	Z996664730	['Z996664730', 'N-{3-[2-(azepan-1-yl)acetamido]phenyl}-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide', 'Z996664730', 'N-{3-[2-(azepan-1-yl)acetamido]phenyl}-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide', None]	475.25834	2.927150000000001	both	enamdisc	pluskal_enamine_5009_P22_id
XPHFTPDEHYWQGH-UHFFFAOYSA-N	XPHFTPDEHYWQGH	O=C(O)C(NS(=O)(=O)CC1CCOC1)c1ccccc1F	O=C(O)C(NS(=O)(=O)CC1CCOC1)c1ccccc1F	2-(2-fluorophenyl)-2-[(oxolan-3-yl)methanesulfonamido]acetic acid	['2-(2-fluorophenyl)-2-[(oxolan-3-yl)methanesulfonamido]acetic acid']	317.073322	0.8525900000000002	negative	enamdisc	pluskal_enamine_5010_A3_id
MOKDZWWIVSDDPQ-UHFFFAOYSA-N	MOKDZWWIVSDDPQ	O=C(O)c1coc(CN2CC=C(c3ccc(F)cc3)CC2)n1	O=C(O)c1coc(CN2CC=C(c3ccc(F)cc3)CC2)n1	AKOS033926016	['AKOS033926016', '2-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid', 'AKOS033926016', '2-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid', None]	302.106671	2.6370700000000014	positive	enamdisc	pluskal_enamine_5010_A3_id
XBJPRKCAZMLSIC-SECBINFHSA-N	XBJPRKCAZMLSIC	NC(CC(=O)NCC(=O)NC1CC1)Cc1cc(F)c(F)cc1F	N[C@@H](CC(=O)NCC(=O)NC1CC1)Cc1cc(F)c(F)cc1F	Z3019255096	['Z3019255096', '(3R)-3-amino-N-[(cyclopropylcarbamoyl)methyl]-4-(2,4,5-trifluorophenyl)butanamide', 'Z3019255096', '(3R)-3-amino-N-[(cyclopropylcarbamoyl)methyl]-4-(2,4,5-trifluorophenyl)butanamide', None]	329.135111	0.7038899999999995	both	enamdisc	pluskal_enamine_5010_A3_id
RBIRHLJUURSHBU-UHFFFAOYSA-N	RBIRHLJUURSHBU	CCC(CC(F)(F)F)C(=O)Nc1ncc(S(=O)(=O)N(C)C)cc1	CCC(CC(F)(F)F)C(=O)Nc1ncc(S(=O)(=O)N(C)C)cc1	Z2320726056	['Z2320726056', 'N-[5-(dimethylsulfamoyl)pyridin-2-yl]-2-ethyl-4,4,4-trifluorobutanamide', 'Z2320726056', 'N-[5-(dimethylsulfamoyl)pyridin-2-yl]-2-ethyl-4,4,4-trifluorobutanamide', None]	353.102097	1.7603799999999998	both	enamdisc	pluskal_enamine_5010_A3_id
WWBYAKONHRGMIR-UHFFFAOYSA-N	WWBYAKONHRGMIR	Cc1ccc(CC(=O)N2CCN(c3c(C#N)c(C)ns3)CC2)cc1	Cc1ccc(CC(=O)N2CCN(c3c(C#N)c(C)ns3)CC2)cc1	3-methyl-5-{4-[2-(4-methylphenyl)acetyl]piperazin-1-yl}-1,2-thiazole-4-carbonitrile	['3-methyl-5-{4-[2-(4-methylphenyl)acetyl]piperazin-1-yl}-1,2-thiazole-4-carbonitrile']	340.135782	1.92347	positive	enamdisc	pluskal_enamine_5010_A3_id
DXQBUFFBKUCREB-UHFFFAOYSA-N	DXQBUFFBKUCREB	O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1	O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1	Z1554120845	['Z1554120845', 'N-[(4-fluorophenyl)methyl]-5-({5-oxa-8-azaspiro[3.5]nonan-8-yl}methyl)-1,3,4-thiadiazole-2-carboxamide', 'Z1554120845', 'N-[(4-fluorophenyl)methyl]-5-({5-oxa-8-azaspiro[3.5]nonan-8-yl}methyl)-1,3,4-thiadiazole-2-carboxamide', None]	376.136925	2.1979700000000006	positive	enamdisc	pluskal_enamine_5010_A3_id
LOIHGEOJRNLXQO-UHFFFAOYSA-N	LOIHGEOJRNLXQO	O=C(NCC1CCCO1)c1cc(C(=O)O)ncc1	O=C(NCC1CCCO1)c1cc(C(=O)O)ncc1	AKOS025477885	['AKOS025477885', '4-{[(oxolan-2-yl)methyl]carbamoyl}pyridine-2-carboxylic acid', 'AKOS025477885', '4-{[(oxolan-2-yl)methyl]carbamoyl}pyridine-2-carboxylic acid', None]	250.095357	0.5791799999999996	both	enamdisc	pluskal_enamine_5010_A3_id
WOJRGMNHNHDXDW-UHFFFAOYSA-N	WOJRGMNHNHDXDW	O=S(=O)(c1c2ccncc2ccc1)N1CCOCC1	O=S(=O)(c1c2ccncc2ccc1)N1CCOCC1	Oprea1_360169	['Oprea1_360169', 'SCHEMBL5880488', 'AKOS009608553', 'AB00037904-01', 'Z740161966', '5-(morpholine-4-sulfonyl)isoquinoline', 'Oprea1_360169', '5-(morpholine-4-sulfonyl)isoquinoline', None]	278.072513	0.7192700000000001	positive	enamdisc	pluskal_enamine_5010_A3_id
WABMPPUPQNZPFL-UHFFFAOYSA-N	WABMPPUPQNZPFL	O=C(NCCCc1cc(F)ccc1)c1cc(C(=O)O)ncc1	O=C(NCCCc1cc(F)ccc1)c1cc(C(=O)O)ncc1	Z1603753750	['Z1603753750', '4-{[3-(3-fluorophenyl)propyl]carbamoyl}pyridine-2-carboxylic acid', 'Z1603753750', '4-{[3-(3-fluorophenyl)propyl]carbamoyl}pyridine-2-carboxylic acid', None]	302.106671	2.11737	both	enamdisc	pluskal_enamine_5010_A4_id
ZOULLCZWCSVHJR-UHFFFAOYSA-N	ZOULLCZWCSVHJR	Cc1c(O)ccc(C(=O)NCCCCC(N)=O)c1	Cc1c(O)ccc(C(=O)NCCCCC(N)=O)c1	Z1625670527	['Z1625670527', '5-[(4-hydroxy-3-methylphenyl)formamido]pentanamide', 'Z1625670527', '5-[(4-hydroxy-3-methylphenyl)formamido]pentanamide', None]	250.131742	0.5141899999999998	both	enamdisc	pluskal_enamine_5010_A4_id
PUKTZVITBORMIA-UHFFFAOYSA-N	PUKTZVITBORMIA	O=C(O)c1cncc(C(=O)N2CCC(COCc3ccccc3)C2)c1	O=C(O)c1cncc(C(=O)N2CCC(COCc3ccccc3)C2)c1	Z2755308124	['Z2755308124', '5-{3-[(benzyloxy)methyl]pyrrolidine-1-carbonyl}pyridine-3-carboxylic acid', 'Z2755308124', '5-{3-[(benzyloxy)methyl]pyrrolidine-1-carbonyl}pyridine-3-carboxylic acid', None]	340.142307	2.29457	both	enamdisc	pluskal_enamine_5010_A4_id
RQEXDIOUZSNRNU-UHFFFAOYSA-N	RQEXDIOUZSNRNU	CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2C)C1	CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2C)C1	3-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl]-5-fluoro-4-methylbenzoic acid	['3-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl]-5-fluoro-4-methylbenzoic acid']	317.073322	0.7602900000000004	negative	enamdisc	pluskal_enamine_5010_A4_id
LMXISYCJSCSPCS-UHFFFAOYSA-N	LMXISYCJSCSPCS	COCC1(C(=O)Nc2nn(-c3cccc(C(F)(F)F)c3)cc2)CCC1	COCC1(C(=O)Nc2nn(-c3cccc(C(F)(F)F)c3)cc2)CCC1	1-(methoxymethyl)-N-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl}cyclobutane-1-carboxamide	['1-(methoxymethyl)-N-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl}cyclobutane-1-carboxamide']	353.135111	3.020970000000001	positive	enamdisc	pluskal_enamine_5010_A4_id
KRBRICMLWWABGE-UHFFFAOYSA-N	KRBRICMLWWABGE	O=C(O)CCN(C(=O)c1c2ncccc2ccn1)C1CCOCC1	O=C(O)CCN(C(=O)c1c2ncccc2ccn1)C1CCOCC1	Z2922472909	['Z2922472909', '3-[1-(1,7-naphthyridin-8-yl)-N-(oxan-4-yl)formamido]propanoic acid', 'Z2922472909', '3-[1-(1,7-naphthyridin-8-yl)-N-(oxan-4-yl)formamido]propanoic acid', None]	329.137556	1.2425699999999995	both	enamdisc	pluskal_enamine_5010_A4_id
UCTFGVKOLYGCSW-UHFFFAOYSA-N	UCTFGVKOLYGCSW	O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2	O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2	Z1737131545	['Z1737131545', '6,6-dioxo-N-[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-6lambda6-thiaspiro[2.5]octane-1-carboxamide', 'Z1737131545', '6,6-dioxo-N-[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-6lambda6-thiaspiro[2.5]octane-1-carboxamide', None]	376.145678	0.8615799999999998	both	enamdisc	pluskal_enamine_5010_A4_id
YZODXVNCDRQFAW-UHFFFAOYSA-N	YZODXVNCDRQFAW	COCc1cc(C(=O)N2CCCC(C(=O)O)C2)cnc1	COCc1cc(C(=O)N2CCCC(C(=O)O)C2)cnc1	AKOS033938188	"['AKOS033938188' 'Z2529083017'
 '1-[5-(Methoxymethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid']"	278.126657	1.0553799999999998	both	enamdisc	pluskal_enamine_5010_A4_id
LKWIZTCIZWKHNR-UHFFFAOYSA-N	LKWIZTCIZWKHNR	CCCN(C(=O)c1c(C)cco1)C1CC(=O)N(C)C1=O	CCCN(C(=O)c1c(C)cco1)C1CC(=O)N(C)C1=O	Z2015068451	['Z2015068451', '3-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propylfuran-2-carboxamide', 'Z2015068451', '3-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propylfuran-2-carboxamide', None]	278.126657	1.0881	positive	enamdisc	pluskal_enamine_5010_A5_id
UEZRRWHEWUDFBH-YJEKIOLLSA-N	UEZRRWHEWUDFBH	O=C(COCc1ccccc1)NC1CC(Cn2ccnc2)CC1O	O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O	Z3687056072	['Z3687056072', 'rac-2-(benzyloxy)-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]acetamide', 'Z3687056072', 'rac-2-(benzyloxy)-N-[(1R,2R)-2-hydroxy-4-[(1H-imidazol-1-yl)methyl]cyclopentyl]acetamide', None]	329.173942	1.3008899999999997	both	enamdisc	pluskal_enamine_5010_A5_id
OXTLFASVKPYKBF-UHFFFAOYSA-N	OXTLFASVKPYKBF	Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1	Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1	Z74373206	['Z74373206', '2-({[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-6-methylpyrimidin-4-amine', 'Z74373206', '2-({[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-6-methylpyrimidin-4-amine', None]	317.074659	1.87056	both	enamdisc	pluskal_enamine_5010_A5_id
BJPROSKKNJDIIQ-UHFFFAOYSA-N	BJPROSKKNJDIIQ	CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1	CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1	1-[(4-methanesulfonylphenyl)methyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea	['1-[(4-methanesulfonylphenyl)methyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea']	353.140927	0.7374799999999999	both	enamdisc	pluskal_enamine_5010_A5_id
CUZJRXMNAPRLKW-UHFFFAOYSA-N	CUZJRXMNAPRLKW	COC(=O)c1nn(-c2ccccc2)c(C(=O)N2CCN(C)c3ccccc32)c1	COC(=O)c1nn(-c2ccccc2)c(C(=O)N2CCN(C)c3ccccc32)c1	Z1173455102	['Z1173455102', 'methyl 5-(4-methyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)-1-phenyl-1H-pyrazole-3-carboxylate', 'Z1173455102', 'methyl 5-(4-methyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)-1-phenyl-1H-pyrazole-3-carboxylate', None]	376.153541	1.6948499999999995	positive	enamdisc	pluskal_enamine_5010_A5_id
ANTYDEGXAAMRLL-UHFFFAOYSA-N	ANTYDEGXAAMRLL	COCCN1CCN(c2nccc(C)n2)CC1=O	COCCN1CCN(c2nccc(C)n2)CC1=O	Z1564091429	['Z1564091429', '1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)piperazin-2-one', 'Z1564091429', '1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)piperazin-2-one', None]	250.142976	-0.3552999999999993	positive	enamdisc	pluskal_enamine_5010_A5_id
RGLWIKOAFJEUSH-UHFFFAOYSA-N	RGLWIKOAFJEUSH	Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1	Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1	Z506806074	['Z506806074', '1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(5-methylthiophen-2-yl)methyl]urea', 'Z506806074', '1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(5-methylthiophen-2-yl)methyl]urea', None]	302.108899	2.2951800000000007	both	enamdisc	pluskal_enamine_5010_A5_id
JOSVECYHQIINJI-UHFFFAOYSA-N	JOSVECYHQIINJI	CC(COc1c(F)cc(F)cc1)NC(=O)N1CCC2(CCO2)CC1	CC(COc1c(F)cc(F)cc1)NC(=O)N1CCC2(CCO2)CC1	Z1999701867	['Z1999701867', 'N-[1-(2,4-difluorophenoxy)propan-2-yl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', 'Z1999701867', 'N-[1-(2,4-difluorophenoxy)propan-2-yl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', None]	340.159849	2.23419	positive	enamdisc	pluskal_enamine_5010_A5_id
UBSWMRBDSSRSKQ-UHFFFAOYSA-N	UBSWMRBDSSRSKQ	COc1cc(NC(=O)c2c(C)n(Cc3ccncc3)nn2)cc(OC)c1	COc1cc(NC(=O)c2c(C)n(Cc3ccncc3)nn2)cc(OC)c1	Z2065994808	['Z2065994808', 'N-(3,5-dimethoxyphenyl)-5-methyl-1-[(pyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', 'Z2065994808', 'N-(3,5-dimethoxyphenyl)-5-methyl-1-[(pyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', None]	353.148789	0.8297599999999996	positive	enamdisc	pluskal_enamine_5010_A6_id
VAXFZQJREAGKPJ-UHFFFAOYSA-N	VAXFZQJREAGKPJ	O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1	O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1	Z2802130021	['Z2802130021', '6-[2-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-decahydro-1,6-naphthyridin-2-one', 'Z2802130021', '6-[2-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-decahydro-1,6-naphthyridin-2-one', None]	317.098726	1.32468	positive	enamdisc	pluskal_enamine_5010_A6_id
QIPCIJMAMSEXCE-UHFFFAOYSA-N	QIPCIJMAMSEXCE	COc1cc(N2CCN(C(=O)c3c(C)ocn3)CC2)ncc1	COc1cc(N2CCN(C(=O)c3c(C)ocn3)CC2)ncc1	Z1129470491	['Z1129470491', '1-(4-methoxypyridin-2-yl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine', 'Z1129470491', '1-(4-methoxypyridin-2-yl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine', None]	302.13789	0.3965799999999997	positive	enamdisc	pluskal_enamine_5010_A6_id
YSQODJMFLVNBCC-UHFFFAOYSA-N	YSQODJMFLVNBCC	COc1c(C)ccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1C	COc1c(C)ccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1C	AKOS033958456	['AKOS033958456', 'Z2621524725', '2-(6-aminopurin-9-yl)-N-(3-methoxy-2,4-dimethylphenyl)propanamide', '2-(6-amino-9H-purin-9-yl)-N-(3-methoxy-2,4-dimethylphenyl)propanamide', 'AKOS033958456', '2-(6-amino-9H-purin-9-yl)-N-(3-methoxy-2,4-dimethylphenyl)propanamide', None]	340.164774	0.4721700000000005	both	enamdisc	pluskal_enamine_5010_A6_id
QUXNSYMPUPCKKD-UHFFFAOYSA-N	QUXNSYMPUPCKKD	Cn1cc(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)cn1	Cn1cc(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)cn1	Z1029963232	['Z1029963232', 'N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(pyrrolidin-1-ylsulfonyl)benzamide', 'N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(pyrrolidine-1-sulfonyl)benzamide', 'Z1029963232', 'N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(pyrrolidine-1-sulfonyl)benzamide', None]	376.156912	1.3497699999999997	both	enamdisc	pluskal_enamine_5010_A6_id
PTPXTFSZLYAZTH-UHFFFAOYSA-N	PTPXTFSZLYAZTH	CCC(CC)n1ncc(C(=O)N2CCNC(=O)C2)c1C	CCC(CC)n1ncc(C(=O)N2CCNC(=O)C2)c1C	Z1521600211	['Z1521600211', '4-[5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one', 'Z1521600211', '4-[5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one', None]	278.174276	1.0152	positive	enamdisc	pluskal_enamine_5010_A6_id
BOSZWQOZILXCIQ-UHFFFAOYSA-N	BOSZWQOZILXCIQ	COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C	COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C	Z2947117512	['Z2947117512', '4-methoxy-5-[2-(1-methyl-1H-pyrrol-2-yl)azepane-1-carbonyl]-1,2-dihydropyridin-2-one', 'Z2947117512', '4-methoxy-5-[2-(1-methyl-1H-pyrrol-2-yl)azepane-1-carbonyl]-1,2-dihydropyridin-2-one', None]	329.173942	2.8075600000000014	both	enamdisc	pluskal_enamine_5010_A6_id
PAAOPOTZUKEILL-UHFFFAOYSA-N	PAAOPOTZUKEILL	COC1CCCN(C(=O)c2cnc(C)nc2N)C1	COC1CCCN(C(=O)c2cnc(C)nc2N)C1	Z1558239669	['Z1558239669', '5-(3-methoxypiperidine-1-carbonyl)-2-methylpyrimidin-4-amine', 'Z1558239669', '5-(3-methoxypiperidine-1-carbonyl)-2-methylpyrimidin-4-amine', None]	250.142976	0.1281900000000005	positive	enamdisc	pluskal_enamine_5010_A6_id
SMCNIJKGZROGEG-UHFFFAOYSA-N	SMCNIJKGZROGEG	CCn1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1	CCn1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1	Z1993734843	['Z1993734843', '3-(3-{[(1-ethyl-1H-pyrazol-3-yl)carbamoyl]amino}phenyl)propanoic acid', 'Z1993734843', '3-(3-{[(1-ethyl-1H-pyrazol-3-yl)carbamoyl]amino}phenyl)propanoic acid', None]	302.13789	1.74827	both	enamdisc	pluskal_enamine_5010_A7_id
KAKOCKWPGFATMI-UHFFFAOYSA-N	KAKOCKWPGFATMI	Cc1cc(C(=O)NC2CCCC2CN)cc(F)c1	Cc1cc(C(=O)NC2CCCC2CN)cc(F)c1	Z2392625516	['Z2392625516', 'N-[2-(aminomethyl)cyclopentyl]-3-fluoro-5-methylbenzamide', 'Z2392625516', 'N-[2-(aminomethyl)cyclopentyl]-3-fluoro-5-methylbenzamide', None]	250.148141	1.8819	positive	enamdisc	pluskal_enamine_5010_A7_id
IBHPQPWGCJIELA-UHFFFAOYSA-N	IBHPQPWGCJIELA	O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1	O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1	AKOS033050713	['AKOS033050713', 'Z1102966774', 'N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', 'AKOS033050713', 'N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide', None]	376.201159	1.6572699999999994	both	enamdisc	pluskal_enamine_5010_A7_id
XCJNVWWPXPIKOQ-UHFFFAOYSA-N	XCJNVWWPXPIKOQ	Cc1c(C)sc(C(=O)Nc2cn(CC(=O)O)nc2)c1	Cc1c(C)sc(C(=O)Nc2cn(CC(=O)O)nc2)c1	AKOS010246897	['AKOS010246897', 'Z728872814', '2-[4-[(4,5-dimethylthiophene-2-carbonyl)amino]pyrazol-1-yl]acetic acid', '2-[4-(4,5-dimethylthiophene-2-amido)-1H-pyrazol-1-yl]acetic acid', 'AKOS010246897', '2-[4-(4,5-dimethylthiophene-2-amido)-1H-pyrazol-1-yl]acetic acid', None]	279.067762	1.3536	both	enamdisc	pluskal_enamine_5010_A7_id
LHENHQCRIAKONE-UHFFFAOYSA-N	LHENHQCRIAKONE	O=C(NC1CCc2c1cccc2Cl)N1CCn2cnnc2C1	O=C(NC1CCc2c1cccc2Cl)N1CCn2cnnc2C1	Z1180741668	['Z1180741668', 'N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', 'Z1180741668', 'N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', None]	317.104338	1.98007	both	enamdisc	pluskal_enamine_5010_A7_id
FJABZNARGCQYHI-UHFFFAOYSA-N	FJABZNARGCQYHI	COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1	COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1	Z1531371133	['Z1531371133', '(2-Cyclopropylquinolin-4-yl)-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone', '1-(2-cyclopropylquinoline-4-carbonyl)-4-(methoxymethyl)piperidin-4-ol', 'Z1531371133', '1-(2-cyclopropylquinoline-4-carbonyl)-4-(methoxymethyl)piperidin-4-ol', None]	340.178693	2.1878600000000006	positive	enamdisc	pluskal_enamine_5010_A7_id
NEGILYGBUPLWLE-UHFFFAOYSA-N	NEGILYGBUPLWLE	O=C(NC1CC1)C1CCCN(C(=O)c2c(OCC(F)F)nccc2)C1	O=C(NC1CC1)C1CCCN(C(=O)c2c(OCC(F)F)nccc2)C1	Z1533582403	['Z1533582403', 'N-cyclopropyl-1-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]piperidine-3-carboxamide', 'Z1533582403', 'N-cyclopropyl-1-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]piperidine-3-carboxamide', None]	353.155098	1.3391799999999991	both	enamdisc	pluskal_enamine_5010_A7_id
YQBBAJKDNXFMCU-UHFFFAOYSA-N	YQBBAJKDNXFMCU	COc1c(-n2ccc(C(=O)N(C)CC(O)C3CC3)n2)cc(C)cc1	COc1c(-n2ccc(C(=O)N(C)CC(O)C3CC3)n2)cc(C)cc1	Z1391345433	['Z1391345433', 'N-(2-cyclopropyl-2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)-N-methyl-1H-pyrazole-3-carboxamide', 'Z1391345433', 'N-(2-cyclopropyl-2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)-N-methyl-1H-pyrazole-3-carboxamide', None]	329.173942	1.2703799999999992	positive	enamdisc	pluskal_enamine_5010_A7_id
IGVKWANRXSKCTD-WDEREUQCSA-N	IGVKWANRXSKCTD	Cc1c(O)c(C)c(NC(=O)C2CCC(C(=O)O)O2)cc1	Cc1c(O)c(C)c(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)cc1	rac-(2R,5S)-5-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid	['rac-(2R,5S)-5-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid']	279.110673	0.6272999999999995	both	enamdisc	pluskal_enamine_5010_A8_id
JNMHYLIYAWKUSI-UHFFFAOYSA-N	JNMHYLIYAWKUSI	O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1	O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1	AKOS034568564	['AKOS034568564', 'Z748568610', 'N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-[4-(tetrazol-1-yl)phenyl]acetamide', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide', 'AKOS034568564', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide', None]	353.160023	0.5936699999999993	both	enamdisc	pluskal_enamine_5010_A8_id
BSXHFADYFXYWBP-UHFFFAOYSA-N	BSXHFADYFXYWBP	Cc1cc(C)cc(OCC(=O)N2CCN(c3nc(C)ncc3)CC2)c1	Cc1cc(C)cc(OCC(=O)N2CCN(c3nc(C)ncc3)CC2)c1	2-(3,5-dimethylphenoxy)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]ethan-1-one	['2-(3,5-dimethylphenoxy)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]ethan-1-one']	340.189926	1.1223099999999997	positive	enamdisc	pluskal_enamine_5010_A8_id
JDZVZZOTQJKCTC-UHFFFAOYSA-N	JDZVZZOTQJKCTC	Cc1nn(-c2ccccc2)cc1C(=O)Nc1cn(C(F)F)nc1	Cc1nn(-c2ccccc2)cc1C(=O)Nc1cn(C(F)F)nc1	Z1662826260	['Z1662826260', 'N-[1-(difluoromethyl)-1H-pyrazol-4-yl]-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide', 'Z1662826260', 'N-[1-(difluoromethyl)-1H-pyrazol-4-yl]-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide', None]	317.108816	2.344580000000001	both	enamdisc	pluskal_enamine_5010_A8_id
BMSRGKFGGLPSBN-UHFFFAOYSA-N	BMSRGKFGGLPSBN	CC1CN(CC2CCCN2C(=O)CNC(=O)c2c(O)cccn2)CC(C)O1	CC1CN(CC2CCCN2C(=O)CNC(=O)c2c(O)cccn2)CC(C)O1	Z1525086123	['Z1525086123', 'N-(2-{2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-3-hydroxypyridine-2-carboxamide', 'Z1525086123', 'N-(2-{2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-3-hydroxypyridine-2-carboxamide', None]	376.211055	0.1000800000000019	positive	enamdisc	pluskal_enamine_5010_A8_id
KKWLKQXMUGWMLH-UHFFFAOYSA-N	KKWLKQXMUGWMLH	Cc1c(NC(=O)c2c(C(=O)O)cnn2C)cccc1N(C)C	Cc1c(NC(=O)c2c(C(=O)O)cnn2C)cccc1N(C)C	Z2897228422	['Z2897228422', '5-{[3-(dimethylamino)-2-methylphenyl]carbamoyl}-1-methyl-1H-pyrazole-4-carboxylic acid', 'Z2897228422', '5-{[3-(dimethylamino)-2-methylphenyl]carbamoyl}-1-methyl-1H-pyrazole-4-carboxylic acid', None]	302.13789	0.8196699999999995	both	enamdisc	pluskal_enamine_5010_A8_id
HCNVIGOGPSMGLG-UHFFFAOYSA-N	HCNVIGOGPSMGLG	CCn1nc(C(C)C)cc1C(=O)N1CCOc2c(ccc(O)c2)C1	CCn1nc(C(C)C)cc1C(=O)N1CCOc2c(ccc(O)c2)C1	4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol	['4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol']	329.173942	1.67785	positive	enamdisc	pluskal_enamine_5010_A8_id
UWDJMCZKGCNNGL-UHFFFAOYSA-N	UWDJMCZKGCNNGL	Cc1cc(NCCCN2CCOCC2)nc(C)n1	Cc1cc(NCCCN2CCOCC2)nc(C)n1	AKOS009170375	['AKOS009170375', 'Z318715844', '2,6-dimethyl-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine', '2,6-dimethyl-N-[3-(morpholin-4-yl)propyl]pyrimidin-4-amine', 'AKOS009170375', '2,6-dimethyl-N-[3-(morpholin-4-yl)propyl]pyrimidin-4-amine', None]	250.179361	0.7376099999999999	positive	enamdisc	pluskal_enamine_5010_A8_id
RMVQNVBCXXQOTH-UHFFFAOYSA-N	RMVQNVBCXXQOTH	Cc1nccn1-c1c(CNC(=O)N2CCCC2)cc(F)cc1	Cc1nccn1-c1c(CNC(=O)N2CCCC2)cc(F)cc1	Z1149176229	['Z1149176229', 'N-{[5-fluoro-2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrrolidine-1-carboxamide', 'Z1149176229', 'N-{[5-fluoro-2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrrolidine-1-carboxamide', None]	302.154289	2.3257900000000005	positive	enamdisc	pluskal_enamine_5010_A9_id
UIJUOQUONHLVAY-UHFFFAOYSA-N	UIJUOQUONHLVAY	O=C(COC1CCCCC1)N1CCc2c(nc[nH]2)C1c1cnccc1	O=C(COC1CCCCC1)N1CCc2c(nc[nH]2)C1c1cnccc1	Z3052899003	['Z3052899003', '2-(cyclohexyloxy)-1-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one', 'Z3052899003', '2-(cyclohexyloxy)-1-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one', None]	340.189926	2.4639700000000007	both	enamdisc	pluskal_enamine_5010_A9_id
JFBBVDLCHSOJOQ-UHFFFAOYSA-N	JFBBVDLCHSOJOQ	CC(C)n1ccc(C(=O)N(C)c2cnc(N3CCOCC3)cc2)n1	CC(C)n1ccc(C(=O)N(C)c2cnc(N3CCOCC3)cc2)n1	AKOS033520021	['AKOS033520021', 'Z1667366791', 'N-methyl-N-[6-(morpholin-4-yl)pyridin-3-yl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide', 'AKOS033520021', 'N-methyl-N-[6-(morpholin-4-yl)pyridin-3-yl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide', None]	329.185175	1.1562699999999997	positive	enamdisc	pluskal_enamine_5010_A9_id
KXLWNDUFARKIOZ-UHFFFAOYSA-N	KXLWNDUFARKIOZ	NS(=O)(=O)c1c(NCC2(c3ccccc3)CCC2)nccc1	NS(=O)(=O)c1c(NCC2(c3ccccc3)CCC2)nccc1	Z1134140410	['Z1134140410', '2-{[(1-phenylcyclobutyl)methyl]amino}pyridine-3-sulfonamide', 'Z1134140410', '2-{[(1-phenylcyclobutyl)methyl]amino}pyridine-3-sulfonamide', None]	317.119798	1.71947	both	enamdisc	pluskal_enamine_5010_A9_id
XIPDDKFMAPKOKB-UHFFFAOYSA-N	XIPDDKFMAPKOKB	O=C(NCCN1CCCCC1)NC1CCN(C(=O)c2ccccc2F)CC1	O=C(NCCN1CCCCC1)NC1CCN(C(=O)c2ccccc2F)CC1	Z486379326	['Z486379326', '3-[1-(2-fluorobenzoyl)piperidin-4-yl]-1-[2-(piperidin-1-yl)ethyl]urea', 'Z486379326', '3-[1-(2-fluorobenzoyl)piperidin-4-yl]-1-[2-(piperidin-1-yl)ethyl]urea', None]	376.227454	2.1606900000000007	both	enamdisc	pluskal_enamine_5010_A9_id
WDZPEQZRMTXZGO-UHFFFAOYSA-N	WDZPEQZRMTXZGO	CCc1cc2c(cc1)occ2C(=O)N1CCCCC1c1noc(CC)n1	CCc1cc2c(cc1)occ2C(=O)N1CCCCC1c1noc(CC)n1	Z2071335759	['Z2071335759', '2-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-(5-ethyl-1-benzofuran-3-carbonyl)piperidine', 'Z2071335759', '2-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-(5-ethyl-1-benzofuran-3-carbonyl)piperidine', None]	353.173942	3.6607400000000014	positive	enamdisc	pluskal_enamine_5010_A9_id
IWURRTNMSACWPJ-UHFFFAOYSA-N	IWURRTNMSACWPJ	COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1	COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1	AKOS025483534	['AKOS025483534', '4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzoic acid', 'AKOS025483534', '4-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzoic acid', None]	251.115758	1.43018	both	enamdisc	pluskal_enamine_5010_A9_id
MWRUYNKZCXMFKE-UHFFFAOYSA-N	MWRUYNKZCXMFKE	CCC(Cc1ccccc1)c1nc(-c2cnccc2)no1	CCC(Cc1ccccc1)c1nc(-c2cnccc2)no1	Z1197694249	['Z1197694249', '3-[5-(1-phenylbutan-2-yl)-1,2,4-oxadiazol-3-yl]pyridine', 'Z1197694249', '3-[5-(1-phenylbutan-2-yl)-1,2,4-oxadiazol-3-yl]pyridine', None]	279.137162	3.3784600000000022	positive	enamdisc	pluskal_enamine_5010_A9_id
BAZHXKJKCJBDAG-UHFFFAOYSA-N	BAZHXKJKCJBDAG	CCc1c(C(=O)Nc2n[nH]c(C3CCOCC3)c2)cc(S(C)(=O)=O)cc1	CCc1c(C(=O)Nc2n[nH]c(C3CCOCC3)c2)cc(S(C)(=O)=O)cc1	Z1528750209	['Z1528750209', '2-ethyl-5-methanesulfonyl-N-[5-(oxan-4-yl)-1H-pyrazol-3-yl]benzamide', 'Z1528750209', '2-ethyl-5-methanesulfonyl-N-[5-(oxan-4-yl)-1H-pyrazol-3-yl]benzamide', None]	377.140927	1.86915	both	enamdisc	pluskal_enamine_5010_A10_id
GYSWILDCVTWWHK-UHFFFAOYSA-N	GYSWILDCVTWWHK	CC(NC(CCO)C1CCCCC1)c1n[nH]c(=O)cc1	CC(NC(CCO)C1CCCCC1)c1n[nH]c(=O)cc1	6-{1-[(1-cyclohexyl-3-hydroxypropyl)amino]ethyl}-2,3-dihydropyridazin-3-one	['6-{1-[(1-cyclohexyl-3-hydroxypropyl)amino]ethyl}-2,3-dihydropyridazin-3-one']	279.194677	2.5969800000000003	positive	enamdisc	pluskal_enamine_5010_A10_id
HRBXULZHAMVAEX-UHFFFAOYSA-N	HRBXULZHAMVAEX	COc1ncc(N(C)C(=O)C2CCCN2C(=O)Cc2ccccc2)cc1	COc1ncc(N(C)C(=O)C2CCCN2C(=O)Cc2ccccc2)cc1	AKOS034714389	"['AKOS034714389' 'Z934680446'
 'N-(6-methoxypyridin-3-yl)-N-methyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide']"	353.173942	1.3889699999999998	positive	enamdisc	pluskal_enamine_5010_A10_id
TWAMZXGFWPSOSP-UHFFFAOYSA-N	TWAMZXGFWPSOSP	Cc1nc(COc2cccc(C(=O)NC3CCNC3)c2)cs1	Cc1nc(COc2cccc(C(=O)NC3CCNC3)c2)cs1	Z2439984666	['Z2439984666', '3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(pyrrolidin-3-yl)benzamide', 'Z2439984666', '3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(pyrrolidin-3-yl)benzamide', None]	317.119798	1.49568	both	enamdisc	pluskal_enamine_5010_A10_id
CNEYJJDWSDWXAP-UHFFFAOYSA-N	CNEYJJDWSDWXAP	Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1	Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1	AKOS033958453	['AKOS033958453', 'Z2621502878', '1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]piperidine-2-carboxamide', '1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]piperidine-2-carboxamide', 'AKOS033958453', '1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]piperidine-2-carboxamide', None]	251.138225	-0.5873999999999986	both	enamdisc	pluskal_enamine_5010_A10_id
NJMDSJRIJHZZJO-UHFFFAOYSA-N	NJMDSJRIJHZZJO	COCC1(CNC(=O)c2c[nH]c3c2cccn3)CCNCC1	COCC1(CNC(=O)c2c[nH]c3c2cccn3)CCNCC1	N-{[4-(methoxymethyl)piperidin-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridine-3-carboxamide	['N-{[4-(methoxymethyl)piperidin-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridine-3-carboxamide']	302.174276	0.825769999999999	both	enamdisc	pluskal_enamine_5010_A10_id
JKSYBOZJKRQSLL-UHFFFAOYSA-N	JKSYBOZJKRQSLL	COCC(=O)NC1CN(C(=O)c2c(Br)ccc(C)n2)C1	COCC(=O)NC1CN(C(=O)c2c(Br)ccc(C)n2)C1	Z2958572640	['Z2958572640', 'N-[1-(3-bromo-6-methylpyridine-2-carbonyl)azetidin-3-yl]-2-methoxyacetamide', 'Z2958572640', 'N-[1-(3-bromo-6-methylpyridine-2-carbonyl)azetidin-3-yl]-2-methoxyacetamide', None]	341.037503	0.6301000000000003	positive	enamdisc	pluskal_enamine_5010_A10_id
YQBSMRBMEASDCX-UHFFFAOYSA-N	YQBSMRBMEASDCX	CC(=O)NCC1CCCN(Cc2noc(-c3cncc(C)c3)n2)C1	CC(=O)NCC1CCCN(Cc2noc(-c3cncc(C)c3)n2)C1	N-[(1-{[5-(5-methylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]acetamide	['N-[(1-{[5-(5-methylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]acetamide']	329.185175	1.2986799999999996	positive	enamdisc	pluskal_enamine_5010_A10_id
HSNPVWPIEFSIBP-UHFFFAOYSA-N	HSNPVWPIEFSIBP	CCn1c(=O)c(NCCNC(=O)C(C)C)nc2ccccc21	CCn1c(=O)c(NCCNC(=O)C(C)C)nc2ccccc21	Z2505512172	['Z2505512172', 'N-[2-[(4-ethyl-3-oxoquinoxalin-2-yl)amino]ethyl]-2-methylpropanamide', 'N-{2-[(4-ethyl-3-oxo-3,4-dihydroquinoxalin-2-yl)amino]ethyl}-2-methylpropanamide', 'Z2505512172', 'N-{2-[(4-ethyl-3-oxo-3,4-dihydroquinoxalin-2-yl)amino]ethyl}-2-methylpropanamide', None]	302.174276	1.6913599999999998	positive	enamdisc	pluskal_enamine_5010_A11_id
IJLUGWXHSXOJJD-RTWAWAEBSA-N	IJLUGWXHSXOJJD	O=C(NC1CC1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1	O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1	AKOS034804459	['AKOS034804459', 'Z1978442550', '1-(3-phenylpropanoyl)-N-[(1S,2R)-2-pyridin-3-ylcyclopropyl]piperidine-4-carboxamide', '1-(3-phenylpropanoyl)-N-[(1S,2R)-2-(pyridin-3-yl)cyclopropyl]piperidine-4-carboxamide', 'AKOS034804459', '1-(3-phenylpropanoyl)-N-[(1S,2R)-2-(pyridin-3-yl)cyclopropyl]piperidine-4-carboxamide', None]	377.210327	2.8156800000000013	both	enamdisc	pluskal_enamine_5010_A11_id
KMALQUUOUIFAEU-UHFFFAOYSA-N	KMALQUUOUIFAEU	Cc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)n[nH]1	Cc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)n[nH]1	AKOS013438153	['AKOS013438153', 'Z1192379287', '4-methyl-2-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid', '4-methyl-2-{[(5-methyl-1H-pyrazol-3-yl)formamido]methyl}-1,3-thiazole-5-carboxylic acid', 'AKOS013438153', '4-methyl-2-{[(5-methyl-1H-pyrazol-3-yl)formamido]methyl}-1,3-thiazole-5-carboxylic acid', None]	280.063011	0.8376899999999998	positive	enamdisc	pluskal_enamine_5010_A11_id
QJRNQDUOYRFTRU-UHFFFAOYSA-N	QJRNQDUOYRFTRU	CC1(C(=O)O)CCCN(C(=O)C2CC=CCC2)C1	CC1(C(=O)O)CCCN(C(=O)C2CC=CCC2)C1	AKOS006177795	['AKOS006177795', 'Z1095276328', '1-(cyclohex-3-ene-1-carbonyl)-3-methylpiperidine-3-carboxylic acid', 'AKOS006177795', '1-(cyclohex-3-ene-1-carbonyl)-3-methylpiperidine-3-carboxylic acid', None]	251.152144	2.056	both	enamdisc	pluskal_enamine_5010_A11_id
ASQSVAVGVYFFFH-UHFFFAOYSA-N	ASQSVAVGVYFFFH	COC1(c2nccn2C)CN(S(=O)(=O)c2cc(Cl)ccc2)C1	COC1(c2nccn2C)CN(S(=O)(=O)c2cc(Cl)ccc2)C1	AKOS034146663	['AKOS034146663', 'Z3091747792', '2-[1-(3-Chlorophenyl)sulfonyl-3-methoxyazetidin-3-yl]-1-methylimidazole', '2-[1-(3-chlorobenzenesulfonyl)-3-methoxyazetidin-3-yl]-1-methyl-1H-imidazole', 'AKOS034146663', '2-[1-(3-chlorobenzenesulfonyl)-3-methoxyazetidin-3-yl]-1-methyl-1H-imidazole', None]	341.06009	1.45698	positive	enamdisc	pluskal_enamine_5010_A11_id
SMPVZOOWWXMNIH-UHFFFAOYSA-N	SMPVZOOWWXMNIH	COc1ncc(-c2cn(CC(=O)NC3CCCCCC3)nn2)cc1	COc1ncc(-c2cn(CC(=O)NC3CCCCCC3)nn2)cc1	CHEMBL5022265	['CHEMBL5022265', 'AKOS034051134', 'Z2844911947', 'N-cycloheptyl-2-[4-(6-methoxypyridin-3-yl)triazol-1-yl]acetamide', 'N-cycloheptyl-2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]acetamide', 'CHEMBL5022265', 'N-cycloheptyl-2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]acetamide', None]	329.185175	1.3452699999999989	both	enamdisc	pluskal_enamine_5010_A11_id
ZFZZUOZGJXVUMC-UHFFFAOYSA-N	ZFZZUOZGJXVUMC	Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1	Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1	AKOS033596998	"['AKOS033596998' 'Z1816775281'
 'N-[3-(3-chlorophenyl)cyclobutyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide']"	317.12949	3.0660000000000007	positive	enamdisc	pluskal_enamine_5010_A11_id
HDVMJXSORIGYDS-UHFFFAOYSA-N	HDVMJXSORIGYDS	Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1	Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1	Z1102774799	['Z1102774799', '3-(1H-imidazol-1-yl)-1-[6-methyl-3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]piperidine', 'Z1102774799', '3-(1H-imidazol-1-yl)-1-[6-methyl-3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]piperidine', None]	353.185175	2.735870000000001	both	enamdisc	pluskal_enamine_5010_A11_id
JKJJPJLTOYQHEO-UHFFFAOYSA-N	JKJJPJLTOYQHEO	Cc1c(C)cc(-n2nnnc2SCC(=O)N2CCCC2)cc1	Cc1c(C)cc(-n2nnnc2SCC(=O)N2CCCC2)cc1	2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone	['2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone', 'AKOS017110216', 'Z66758182', '2-{[1-(3,4-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one', '2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone', '2-{[1-(3,4-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one', None]	317.131031	1.5862	positive	enamdisc	pluskal_enamine_5010_A12_id
BLCMSXZXBNVNEW-UHFFFAOYSA-N	BLCMSXZXBNVNEW	NCc1cn(CC(=O)NCC2CCCCC2)nn1	NCc1cn(CC(=O)NCC2CCCCC2)nn1	Z1496254119	['Z1496254119', '2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-N-(cyclohexylmethyl)acetamide', 'Z1496254119', '2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-N-(cyclohexylmethyl)acetamide', None]	251.17461	0.3785899999999986	both	enamdisc	pluskal_enamine_5010_A12_id
ISWJJYXUVAFGME-UHFFFAOYSA-N	ISWJJYXUVAFGME	CC(C)n1cnc(S(=O)(=O)N(C)c2cnccc2)c1	CC(C)n1cnc(S(=O)(=O)N(C)c2cnccc2)c1	Z1509760427	['Z1509760427', 'N-methyl-1-(propan-2-yl)-N-(pyridin-3-yl)-1H-imidazole-4-sulfonamide', 'Z1509760427', 'N-methyl-1-(propan-2-yl)-N-(pyridin-3-yl)-1H-imidazole-4-sulfonamide', None]	280.099397	1.19548	positive	enamdisc	pluskal_enamine_5010_A12_id
AKGRZYXDWHYAJY-UHFFFAOYSA-N	AKGRZYXDWHYAJY	COc1c2cnn(C(C)(C)C)c2nc(N(C)Cc2cn(C)nc2)n1	COc1c2cnn(C(C)(C)C)c2nc(N(C)Cc2cn(C)nc2)n1	Z2610480657	['Z2610480657', '1-tert-butyl-4-methoxy-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine', 'Z2610480657', '1-tert-butyl-4-methoxy-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine', None]	329.196408	0.6336499999999998	positive	enamdisc	pluskal_enamine_5010_A12_id
AJZBWHLMDUKQKO-UHFFFAOYSA-N	AJZBWHLMDUKQKO	CC(C)C1(CNC(=O)Nc2cc(=O)n(C)cc2Br)CC1	CC(C)C1(CNC(=O)Nc2cc(=O)n(C)cc2Br)CC1	1-(5-bromo-1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-3-{[1-(propan-2-yl)cyclopropyl]methyl}urea	['1-(5-bromo-1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-3-{[1-(propan-2-yl)cyclopropyl]methyl}urea']	341.073889	3.2247800000000018	both	enamdisc	pluskal_enamine_5010_A12_id
RMBNCUBUYDYDEI-UHFFFAOYSA-N	RMBNCUBUYDYDEI	NC(=O)c1nn(Cc2cc(=O)n3ccsc3n2)c(=O)cc1	NC(=O)c1nn(Cc2cc(=O)n3ccsc3n2)c(=O)cc1	Z1020863830	['Z1020863830', '6-oxo-1-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,6-dihydropyridazine-3-carboxamide', 'Z1020863830', '6-oxo-1-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,6-dihydropyridazine-3-carboxamide', None]	303.04261	0.9360499999999996	positive	enamdisc	pluskal_enamine_5010_A12_id
LYBBKHPTAZRVFH-UHFFFAOYSA-N	LYBBKHPTAZRVFH	CC(NC(=O)N1CCOC2(CCS(=O)(=O)C2)C1)c1nc2ccccc2[nH]1	CC(NC(=O)N1CCOC2(CCS(=O)(=O)C2)C1)c1nc2ccccc2[nH]1	Z2433338962	['Z2433338962', 'N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dioxo-6-oxa-2lambda6-thia-9-azaspiro[4.5]decane-9-carboxamide', 'Z2433338962', 'N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dioxo-6-oxa-2lambda6-thia-9-azaspiro[4.5]decane-9-carboxamide', None]	378.136176	0.7398700000000009	both	enamdisc	pluskal_enamine_5010_A12_id
YSQJVEZEYUNJMG-UHFFFAOYSA-N	YSQJVEZEYUNJMG	NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1	NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1	Z2027240533	['Z2027240533', '5-amino-1-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-imidazole-4-carboxamide', 'Z2027240533', '5-amino-1-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-imidazole-4-carboxamide', None]	353.185175	0.9694700000000004	both	enamdisc	pluskal_enamine_5010_A12_id
QLMQGBCABNQWQG-IRXDYDNUSA-N	QLMQGBCABNQWQG	COC1CC(CNC(=O)c2cnc3cnccc3c2)N(c2ncnc(C)c2)C1	CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2ncnc(C)c2)C1	Z2762248439	['Z2762248439', 'N-{[(2S,4S)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl}-1,7-naphthyridine-3-carboxamide', 'Z2762248439', 'N-{[(2S,4S)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl}-1,7-naphthyridine-3-carboxamide', None]	378.180424	0.8334699999999993	both	enamdisc	pluskal_enamine_5010_A13_id
WOXRNCPNKRLMND-UHFFFAOYSA-N	WOXRNCPNKRLMND	COCC1CCN(C(=O)NC2CCN(C)C2c2cc(F)c(F)cc2)C1	COCC1CCN(C(=O)NC2CCN(C)C2c2cc(F)c(F)cc2)C1	AKOS033419624	['AKOS033419624', 'N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(methoxymethyl)pyrrolidine-1-carboxamide', 'AKOS033419624', 'N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(methoxymethyl)pyrrolidine-1-carboxamide', None]	353.191483	2.333190000000001	positive	enamdisc	pluskal_enamine_5010_A13_id
RGJHFQAAYZYMBG-UHFFFAOYSA-N	RGJHFQAAYZYMBG	CN1C(=O)NC2CC1(C)Oc1c2cc(Cl)cc1	CN1C(=O)NC2CC1(C)Oc1c2cc(Cl)cc1	4-chloro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.0,2,7]trideca-2,4,6-trien-11-one	['4-chloro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.0,2,7]trideca-2,4,6-trien-11-one']	252.066555	2.0176800000000004	positive	enamdisc	pluskal_enamine_5010_A13_id
XLFGVXRRYYMCJM-UHFFFAOYSA-N	XLFGVXRRYYMCJM	Cn1cc(N2CCC(N3C(=O)C4CCCCN4C3=O)C2=O)cn1	Cn1cc(N2CCC(N3C(=O)C4CCCCN4C3=O)C2=O)cn1	Z1526457174	['Z1526457174', '2-[1-(1-methyl-1H-pyrazol-4-yl)-2-oxopyrrolidin-3-yl]-octahydroimidazo[1,5-a]pyridine-1,3-dione', 'Z1526457174', '2-[1-(1-methyl-1H-pyrazol-4-yl)-2-oxopyrrolidin-3-yl]-octahydroimidazo[1,5-a]pyridine-1,3-dione', None]	317.148789	-0.0385099999999996	positive	enamdisc	pluskal_enamine_5010_A13_id
YCCWQHOZBQELPM-UHFFFAOYSA-N	YCCWQHOZBQELPM	COCCN(C)S(=O)(=O)c1c(OC)cc(C(=O)O)cc1	COCCN(C)S(=O)(=O)c1c(OC)cc(C(=O)O)cc1	Z1791110671	['Z1791110671', '3-methoxy-4-[(2-methoxyethyl)(methyl)sulfamoyl]benzoic acid', 'Z1791110671', '3-methoxy-4-[(2-methoxyethyl)(methyl)sulfamoyl]benzoic acid', None]	303.077658	0.0351700000000009	both	enamdisc	pluskal_enamine_5010_A13_id
XLXRBRKQWLXHGY-UHFFFAOYSA-N	XLXRBRKQWLXHGY	COc1c(OC)cc2CCN(Cc3cn(C(C)C)nc3)CCc2c1	COc1c(OC)cc2CCN(Cc3cn(C(C)C)nc3)CCc2c1	AKOS033432310	['AKOS033432310', 'Z1566794249', '7,8-dimethoxy-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1H-3-benzazepine', 'AKOS033432310', '7,8-dimethoxy-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1H-3-benzazepine', None]	329.210327	1.9930499999999995	positive	enamdisc	pluskal_enamine_5010_A13_id
VQOGRMMZVAYTMF-UHFFFAOYSA-N	VQOGRMMZVAYTMF	CCn1cnc2c(NC(c3cccs3)c3cccs3)ncnc21	CCn1cnc2c(NC(c3cccs3)c3cccs3)ncnc21	N-[bis(thiophen-2-yl)methyl]-9-ethyl-9H-purin-6-amine	['N-[bis(thiophen-2-yl)methyl]-9-ethyl-9H-purin-6-amine']	341.076887	3.252250000000002	positive	enamdisc	pluskal_enamine_5010_A13_id
CKCHSIRSZSVKFZ-UHFFFAOYSA-N	CKCHSIRSZSVKFZ	Cn1cc(C#N)c(NC(=O)C2CCc3ccccc3C2)n1	Cn1cc(C#N)c(NC(=O)C2CCc3ccccc3C2)n1	Z1898735135	['Z1898735135', 'N-(4-cyano-1-methyl-1H-pyrazol-3-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide', 'Z1898735135', 'N-(4-cyano-1-methyl-1H-pyrazol-3-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide', None]	280.132411	1.49064	both	enamdisc	pluskal_enamine_5010_A13_id
XKSKNOBLHIXNAA-UHFFFAOYSA-N	XKSKNOBLHIXNAA	CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1	CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1	AKOS026138119	['AKOS026138119', 'Z1603601359', '2-[(1-ethyl-1H-pyrazol-4-yl)formamido]-2-(4-methoxyphenyl)acetic acid', 'AKOS026138119', '2-[(1-ethyl-1H-pyrazol-4-yl)formamido]-2-(4-methoxyphenyl)acetic acid', None]	303.121906	0.8954699999999991	both	enamdisc	pluskal_enamine_5010_A14_id
HWYBSGZKKCHFOH-UHFFFAOYSA-N	HWYBSGZKKCHFOH	CCC(CC)(CO)CNc1c(C(=O)N2CCc3ccccc32)cccn1	CCC(CC)(CO)CNc1c(C(=O)N2CCc3ccccc32)cccn1	Z1508072684	['Z1508072684', '2-({[3-(2,3-dihydro-1H-indole-1-carbonyl)pyridin-2-yl]amino}methyl)-2-ethylbutan-1-ol', 'Z1508072684', '2-({[3-(2,3-dihydro-1H-indole-1-carbonyl)pyridin-2-yl]amino}methyl)-2-ethylbutan-1-ol', None]	353.210327	2.624460000000001	positive	enamdisc	pluskal_enamine_5010_A14_id
WGYDUVQPDXRVGS-UHFFFAOYSA-N	WGYDUVQPDXRVGS	O=C(NC1CCCC12CC2)N1CC(Cn2cnnc2)C2(CCC2)C1	O=C(NC1CCCC12CC2)N1CC(Cn2cnnc2)C2(CCC2)C1	N-{spiro[2.4]heptan-4-yl}-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octane-6-carboxamide	['N-{spiro[2.4]heptan-4-yl}-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octane-6-carboxamide']	329.22156	2.4225000000000003	both	enamdisc	pluskal_enamine_5010_A14_id
WHLAPDSLFVAOFE-UHFFFAOYSA-N	WHLAPDSLFVAOFE	Cc1nsc(C)c1C(=O)N(C1CC1)C1COC1	Cc1nsc(C)c1C(=O)N(C1CC1)C1COC1	Z2283677055	"['Z2283677055'
 'N-cyclopropyl-3,5-dimethyl-N-(oxetan-3-yl)-1,2-thiazole-4-carboxamide']"	252.093249	1.5992100000000002	positive	enamdisc	pluskal_enamine_5010_A14_id
QPZGUBYKHRSPCD-UHFFFAOYSA-N	QPZGUBYKHRSPCD	Cc1cc(C)cc(C2(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)c1	Cc1cc(C)cc(C2(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)c1	1-(3,5-dimethylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide	['1-(3,5-dimethylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide']	341.080968	3.2445900000000014	both	enamdisc	pluskal_enamine_5010_A14_id
VGXUJVGTVTUPHY-UHFFFAOYSA-N	VGXUJVGTVTUPHY	Cc1c(NC(=O)CNC(=O)NCc2cc(-n3ccnc3)ncc2)c(C)ccc1	Cc1c(NC(=O)CNC(=O)NCc2cc(-n3ccnc3)ncc2)c(C)ccc1	AKOS034756478	['AKOS034756478', 'Z976962552', 'N-(2,6-dimethylphenyl)-2-[(2-imidazol-1-ylpyridin-4-yl)methylcarbamoylamino]acetamide', 'N-(2,6-dimethylphenyl)-2-[({[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}carbamoyl)amino]acetamide', 'AKOS034756478', 'N-(2,6-dimethylphenyl)-2-[({[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}carbamoyl)amino]acetamide', None]	378.180424	1.58729	both	enamdisc	pluskal_enamine_5010_A14_id
CWKJGDYGXWKDOE-UHFFFAOYSA-N	CWKJGDYGXWKDOE	CCC(Cc1ccccc1)c1nc(-c2ncccn2)no1	CCC(Cc1ccccc1)c1nc(-c2ncccn2)no1	Z1197730770	['Z1197730770', '2-[5-(1-phenylbutan-2-yl)-1,2,4-oxadiazol-3-yl]pyrimidine', 'Z1197730770', '2-[5-(1-phenylbutan-2-yl)-1,2,4-oxadiazol-3-yl]pyrimidine', None]	280.132411	2.773460000000001	positive	enamdisc	pluskal_enamine_5010_A14_id
AXLUPLJZYNOQGS-UHFFFAOYSA-N	AXLUPLJZYNOQGS	CCSCc1cc(NC(=O)c2nn(C)c(C(C)C)c2)ccc1	CCSCc1cc(NC(=O)c2nn(C)c(C(C)C)c2)ccc1	Z1318773476	['Z1318773476', 'N-{3-[(ethylsulfanyl)methyl]phenyl}-1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', 'Z1318773476', 'N-{3-[(ethylsulfanyl)methyl]phenyl}-1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxamide', None]	317.156183	3.5041600000000024	positive	enamdisc	pluskal_enamine_5010_A14_id
WJOWUGRUVFPKDZ-UHFFFAOYSA-N	WJOWUGRUVFPKDZ	NCCN(Cc1ccccc1)C(=O)C1Cc2ccccc21	NCCN(Cc1ccccc1)C(=O)C1Cc2ccccc21	AKOS015739693	['AKOS015739693', 'N-(2-aminoethyl)-N-benzylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide', 'AKOS015739693', 'N-(2-aminoethyl)-N-benzylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide', None]	280.157563	2.1496699999999995	positive	enamdisc	pluskal_enamine_5010_A15_id
ZXBNOZHXQWXXDD-UHFFFAOYSA-N	ZXBNOZHXQWXXDD	O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1	O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1	Z1885556044	['Z1885556044', '2-(oxan-4-yl)-N-[6-(trifluoromethyl)pyridin-3-yl]-1,3-oxazole-4-carboxamide', 'Z1885556044', '2-(oxan-4-yl)-N-[6-(trifluoromethyl)pyridin-3-yl]-1,3-oxazole-4-carboxamide', None]	341.098726	2.689960000000001	both	enamdisc	pluskal_enamine_5010_A15_id
VEJBZXLSWVIXIW-UHFFFAOYSA-N	VEJBZXLSWVIXIW	O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2	O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2	AKOS031923751	['AKOS031923751', 'Z2218548377', 'N-{8-oxaspiro[4.5]decan-1-yl}-2-(oxolan-3-yl)ethane-1-sulfonamide', 'AKOS031923751', 'N-{8-oxaspiro[4.5]decan-1-yl}-2-(oxolan-3-yl)ethane-1-sulfonamide', None]	317.166079	1.6816999999999993	both	enamdisc	pluskal_enamine_5010_A15_id
OYZOKEJYVAXRJI-UHFFFAOYSA-N	OYZOKEJYVAXRJI	CC(=O)NCC(c1ccc(C)o1)N1CCOCC1	CC(=O)NCC(c1ccc(C)o1)N1CCOCC1	N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]acetamide	['N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]acetamide']	252.147392	0.988	positive	enamdisc	pluskal_enamine_5010_A15_id
ZDOCDRJVJGIXEP-UHFFFAOYSA-N	ZDOCDRJVJGIXEP	O=C(c1ccc(-c2cnco2)cc1)N1CCCC(O)(C(F)(F)F)CC1	O=C(c1ccc(-c2cnco2)cc1)N1CCCC(O)(C(F)(F)F)CC1	Z2091762587	['Z2091762587', '1-[4-(1,3-oxazol-5-yl)benzoyl]-4-(trifluoromethyl)azepan-4-ol', 'Z2091762587', '1-[4-(1,3-oxazol-5-yl)benzoyl]-4-(trifluoromethyl)azepan-4-ol', None]	354.119127	2.8263700000000007	both	enamdisc	pluskal_enamine_5010_A15_id
DWSOGVXJBMTDBD-UHFFFAOYSA-N	DWSOGVXJBMTDBD	CC(C)Cc1noc(CN2CC(CO)Oc3ccccc32)n1	CC(C)Cc1noc(CN2CC(CO)Oc3ccccc32)n1	Z1416672045	['Z1416672045', '(4-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol', 'Z1416672045', '(4-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol', None]	303.158292	1.0755599999999996	positive	enamdisc	pluskal_enamine_5010_A15_id
GGXYRSLRIRGBTM-UHFFFAOYSA-N	GGXYRSLRIRGBTM	O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1	O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1	Z1669658141	['Z1669658141', '3-(1,3-benzothiazol-2-yl)-N-(1,3-dihydroxypropan-2-yl)pyrazine-2-carboxamide', 'Z1669658141', '3-(1,3-benzothiazol-2-yl)-N-(1,3-dihydroxypropan-2-yl)pyrazine-2-carboxamide', None]	330.078661	-0.0268499999999998	both	enamdisc	pluskal_enamine_5010_A15_id
PPVXJBBVXVCBSY-UHFFFAOYSA-N	PPVXJBBVXVCBSY	COCC1(c2noc(C3CCN(C(=O)N4CCCC4)CC3)n2)CCOCC1	COCC1(c2noc(C3CCN(C(=O)N4CCCC4)CC3)n2)CCOCC1	AKOS031930746	['AKOS031930746', 'Z2222321407', '4-{3-[4-(methoxymethyl)oxan-4-yl]-1,2,4-oxadiazol-5-yl}-1-(pyrrolidine-1-carbonyl)piperidine', 'AKOS031930746', '4-{3-[4-(methoxymethyl)oxan-4-yl]-1,2,4-oxadiazol-5-yl}-1-(pyrrolidine-1-carbonyl)piperidine', None]	378.226705	2.04998	positive	enamdisc	pluskal_enamine_5010_A15_id
GCQNPEWARAAIIG-UHFFFAOYSA-N	GCQNPEWARAAIIG	CC1CCOCCN1C(=O)c1ccc(N2CCNC2=O)cc1	CC1CCOCCN1C(=O)c1ccc(N2CCNC2=O)cc1	AKOS033449954	['AKOS033449954', '1-[4-(5-methyl-1,4-oxazepane-4-carbonyl)phenyl]imidazolidin-2-one', 'AKOS033449954', '1-[4-(5-methyl-1,4-oxazepane-4-carbonyl)phenyl]imidazolidin-2-one', None]	303.158292	1.03188	positive	enamdisc	pluskal_enamine_5010_A16_id
PZEFLOHMBFCTJQ-UHFFFAOYSA-N	PZEFLOHMBFCTJQ	CN(c1ccccc1C(=O)O)S(=O)(=O)c1c[nH]nc1	CN(c1ccccc1C(=O)O)S(=O)(=O)c1c[nH]nc1	AKOS005937830	['AKOS005937830', '2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]benzoic acid', 'Z608064396', '2-(N-methyl-1H-pyrazole-4-sulfonamido)benzoic acid', 'AKOS005937830', '2-(N-methyl-1H-pyrazole-4-sulfonamido)benzoic acid', None]	281.047027	0.3896699999999999	both	enamdisc	pluskal_enamine_5010_A16_id
JKJYJNWHUDUJQD-UHFFFAOYSA-N	JKJYJNWHUDUJQD	CS(=O)(=O)Nc1ccc(-c2nc(Cc3cnccc3)no2)cc1	CS(=O)(=O)Nc1ccc(-c2nc(Cc3cnccc3)no2)cc1	N-(4-{3-[(pyridin-3-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)methanesulfonamide	['N-(4-{3-[(pyridin-3-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)methanesulfonamide']	330.078661	1.22385	both	enamdisc	pluskal_enamine_5010_A16_id
VRRBEEKPHKSUGT-UHFFFAOYSA-N	VRRBEEKPHKSUGT	CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1	CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1	Z4617358957	['Z4617358957', 'N-(3-methylbutyl)-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide', 'Z4617358957', 'N-(3-methylbutyl)-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide', None]	252.158626	1.14128	both	enamdisc	pluskal_enamine_5010_A16_id
HPPKAIYIRRAUJO-UHFFFAOYSA-N	HPPKAIYIRRAUJO	COCC1(c2nc(Cc3ccc(OC)cc3)no2)CCNCC1	COCC1(c2nc(Cc3ccc(OC)cc3)no2)CCNCC1	Z2412619518	['Z2412619518', '4-(methoxymethyl)-4-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine', 'Z2412619518', '4-(methoxymethyl)-4-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine', None]	317.173942	1.3100599999999996	positive	enamdisc	pluskal_enamine_5010_A16_id
ZEJNORJAUMWXPQ-UHFFFAOYSA-N	ZEJNORJAUMWXPQ	Cn1cc(C(=O)NCCn2cc(-c3ncc(C(=O)O)cc3)nn2)cn1	Cn1cc(C(=O)NCCn2cc(-c3ncc(C(=O)O)cc3)nn2)cn1	Z4407849633	['Z4407849633', '6-(1-{2-[(1-methyl-1H-pyrazol-4-yl)formamido]ethyl}-1H-1,2,3-triazol-4-yl)pyridine-3-carboxylic acid', 'Z4407849633', '6-(1-{2-[(1-methyl-1H-pyrazol-4-yl)formamido]ethyl}-1H-1,2,3-triazol-4-yl)pyridine-3-carboxylic acid', None]	341.123637	-0.2876400000000001	both	enamdisc	pluskal_enamine_5010_A16_id
OTRQMMNXJWZYGS-UHFFFAOYSA-N	OTRQMMNXJWZYGS	O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1	O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1	AKOS033494499	['AKOS033494499', 'Z1642660142', 'N-cyclopropyl-2-[4-(6,7-dichloroquinoxalin-2-yl)piperazin-1-yl]acetamide', 'AKOS033494499', 'N-cyclopropyl-2-[4-(6,7-dichloroquinoxalin-2-yl)piperazin-1-yl]acetamide', None]	379.096666	1.52817	both	enamdisc	pluskal_enamine_5010_A16_id
CHARFIADNUJCME-UHFFFAOYSA-N	CHARFIADNUJCME	CN(CC(=O)N(C)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1	CN(CC(=O)N(C)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1	Z643924752	['Z643924752', 'N-(adamantan-2-yl)-2-[(1,1-dioxo-1lambda6-thiolan-3-yl)(methyl)amino]-N-methylacetamide', 'Z643924752', 'N-(adamantan-2-yl)-2-[(1,1-dioxo-1lambda6-thiolan-3-yl)(methyl)amino]-N-methylacetamide', None]	354.197714	1.3884	positive	enamdisc	pluskal_enamine_5010_A16_id
IUIWCPSAEVPYQN-UHFFFAOYSA-N	IUIWCPSAEVPYQN	Cc1c(CCC(=O)NC2CCN(CCc3ccccc3)CC2)cnn1C	Cc1c(CCC(=O)NC2CCN(CCc3ccccc3)CC2)cnn1C	AKOS033399565	['AKOS033399565', '3-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide', 'AKOS033399565', '3-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide', None]	354.241962	2.32029	positive	enamdisc	pluskal_enamine_5010_A17_id
NEFVEAQPFVEACB-YUMQZZPRSA-N	NEFVEAQPFVEACB	COC(=O)C1CNCC1c1cncn1C	COC(=O)[C@H]1CNC[C@@H]1c1cncn1C	2173996-69-3	"['2173996-69-3'
 'rac-methyl (3R,4R)-4-(1-methyl-1H-imidazol-5-yl)pyrrolidine-3-carboxylate dihydrochloride'
 'Rel-methyl (3R,4R)-4-(1-methyl-1H-imidazol-5-yl)pyrrolidine-3-carboxylate dihydrochloride']"	209.116427	-0.1586100000000003	positive	enamdisc	pluskal_enamine_5010_A17_id
JWUGYJIFDDXPTL-GFCCVEGCSA-N	JWUGYJIFDDXPTL	O=C(NCCN1CCNC1=O)NC1CCCc2c1nccc2	O=C(NCCN1CCNC1=O)N[C@@H]1CCCc2c1nccc2	Z2924082710	['Z2924082710', '3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]urea', 'Z2924082710', '3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]urea', None]	303.169525	0.6739800000000002	positive	enamdisc	pluskal_enamine_5010_A17_id
MBFGSCPPYQSCMI-JTQLQIEISA-N	MBFGSCPPYQSCMI	O=C(O)c1cc(NC(=O)C2CCCO2)c(F)cc1	O=C(O)c1cc(NC(=O)[C@@H]2CCCO2)c(F)cc1	AKOS026786354	['AKOS026786354', 'Z1698563053', '4-fluoro-3-[(2S)-oxolane-2-amido]benzoic acid', 'AKOS026786354', '4-fluoro-3-[(2S)-oxolane-2-amido]benzoic acid', None]	253.075036	1.2060799999999998	negative	enamdisc	pluskal_enamine_5010_A17_id
YVVDGMYCOQJKMK-UHFFFAOYSA-N	YVVDGMYCOQJKMK	O=c1cc(Sc2nnnn2CC2CCCO2)c2ccccc2o1	O=c1cc(Sc2nnnn2CC2CCCO2)c2ccccc2o1	Z3647005708	['Z3647005708', '4-({1-[(oxolan-2-yl)methyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)-2H-chromen-2-one', 'Z3647005708', '4-({1-[(oxolan-2-yl)methyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)-2H-chromen-2-one', None]	330.078661	2.36515	positive	enamdisc	pluskal_enamine_5010_A17_id
IWVLIXJQYOGIHT-UHFFFAOYSA-N	IWVLIXJQYOGIHT	CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1	CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1	Z1719079218	['Z1719079218', '4-(N-methylacetamido)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide', 'Z1719079218', '4-(N-methylacetamido)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide', None]	379.113667	2.23428	both	enamdisc	pluskal_enamine_5010_A17_id
LJJBGZRQFUSPCW-UHFFFAOYSA-N	LJJBGZRQFUSPCW	O=C1CN(C(=O)C2CCN(CC(F)(F)F)CC2)c2ccccc2N1	O=C1CN(C(=O)C2CCN(CC(F)(F)F)CC2)c2ccccc2N1	AKOS033150315	['AKOS033150315', 'Z1188490430', '4-[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one', 'AKOS033150315', '4-[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one', None]	341.135111	1.48478	positive	enamdisc	pluskal_enamine_5010_A17_id
VZICVGUAEVHKOF-UHFFFAOYSA-N	VZICVGUAEVHKOF	CC(C)C(=O)Nc1nccc(C(=O)N2CCOCC2C2CC2)c1	CC(C)C(=O)Nc1nccc(C(=O)N2CCOCC2C2CC2)c1	Z2223726568	['Z2223726568', 'N-[4-(3-cyclopropylmorpholine-4-carbonyl)pyridin-2-yl]-2-methylpropanamide', 'Z2223726568', 'N-[4-(3-cyclopropylmorpholine-4-carbonyl)pyridin-2-yl]-2-methylpropanamide', None]	317.173942	1.4917799999999997	positive	enamdisc	pluskal_enamine_5010_A17_id
BWJMTTNMAZVKEK-UHFFFAOYSA-N	BWJMTTNMAZVKEK	CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2	CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2	AKOS027160608	['AKOS027160608', '6-{1-acetyl-1,4-diazaspiro[5.5]undecan-4-yl}pyridine-2-carboxylic acid', 'AKOS027160608', '6-{1-acetyl-1,4-diazaspiro[5.5]undecan-4-yl}pyridine-2-carboxylic acid', None]	317.173942	1.7158799999999994	both	enamdisc	pluskal_enamine_5010_A18_id
PYFBMXVYFQJZMT-UHFFFAOYSA-N	PYFBMXVYFQJZMT	O=C1NCCN(C(=O)c2noc(C3CC3)c2)C1c1ccc(C(F)(F)F)cc1	O=C1NCCN(C(=O)c2noc(C3CC3)c2)C1c1ccc(C(F)(F)F)cc1	Z1531388847	['Z1531388847', '4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperazin-2-one', 'Z1531388847', '4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperazin-2-one', None]	379.114376	2.665260000000001	positive	enamdisc	pluskal_enamine_5010_A18_id
DHIVMHAKZLSAQR-UHFFFAOYSA-N	DHIVMHAKZLSAQR	O=C(c1ccc(Cl)cc1)N1CCCCC1CO	O=C(c1ccc(Cl)cc1)N1CCCCC1CO	Oprea1_041622	['Oprea1_041622', 'AKOS005843732', '[1-(4-chlorobenzoyl)piperidin-2-yl]methanol', 'Oprea1_041622', '[1-(4-chlorobenzoyl)piperidin-2-yl]methanol', None]	253.086956	2.2722900000000004	positive	enamdisc	pluskal_enamine_5010_A18_id
KMBLJWXGWPISSA-UHFFFAOYSA-N	KMBLJWXGWPISSA	Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1	Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1	AKOS033717467	['AKOS033717467', 'Z1987302403', 'N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyltriazole-4-carboxamide', 'N-[3-(4-fluorophenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-1H-1,2,3-triazole-5-carboxamide', 'AKOS033717467', 'N-[3-(4-fluorophenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-1H-1,2,3-triazole-5-carboxamide', None]	341.140036	0.4680599999999997	both	enamdisc	pluskal_enamine_5010_A18_id
QNHJFPLQPRDOEZ-UHFFFAOYSA-N	QNHJFPLQPRDOEZ	O=C(O)c1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cs1	O=C(O)c1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cs1	AKOS026949643	['AKOS026949643', '4-({[1-(4-fluorophenyl)cyclopropyl]methyl}sulfamoyl)thiophene-2-carboxylic acid', 'AKOS026949643', '4-({[1-(4-fluorophenyl)cyclopropyl]methyl}sulfamoyl)thiophene-2-carboxylic acid', None]	355.034828	2.37807	negative	enamdisc	pluskal_enamine_5010_A18_id
IVASHGSOTKKYTR-UHFFFAOYSA-N	IVASHGSOTKKYTR	Cn1ncc2c(N3CC(C)(C)OC4(CCOC4)C3)ncnc21	Cn1ncc2c(N3CC(C)(C)OC4(CCOC4)C3)ncnc21	Z1958803723	['Z1958803723', '7,7-dimethyl-9-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,6-dioxa-9-azaspiro[4.5]decane', 'Z1958803723', '7,7-dimethyl-9-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,6-dioxa-9-azaspiro[4.5]decane', None]	303.169525	0.3285700000000002	positive	enamdisc	pluskal_enamine_5010_A18_id
FFDXIQUZCGKZGK-UHFFFAOYSA-N	FFDXIQUZCGKZGK	CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1	CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1	Z2945940203	['Z2945940203', 'N-[(4-chlorophenyl)methyl]-N-methyl-2-(3-methyl-1,1-dioxo-1lambda6,2-thiazolidin-3-yl)acetamide', 'Z2945940203', 'N-[(4-chlorophenyl)methyl]-N-methyl-2-(3-methyl-1,1-dioxo-1lambda6,2-thiazolidin-3-yl)acetamide', None]	330.080491	1.71559	positive	enamdisc	pluskal_enamine_5010_A18_id
KMYKNELRLHCUMI-UHFFFAOYSA-N	KMYKNELRLHCUMI	O=C(O)CN(CC1CC1)C(=O)Cc1ccc(Cl)cc1	O=C(O)CN(CC1CC1)C(=O)Cc1ccc(Cl)cc1	AKOS005904029	['AKOS005904029', 'Z445155558', '2-[[2-(4-chlorophenyl)acetyl]-(cyclopropylmethyl)amino]acetic acid', '2-[2-(4-chlorophenyl)-N-(cyclopropylmethyl)acetamido]acetic acid', 'AKOS005904029', '2-[2-(4-chlorophenyl)-N-(cyclopropylmethyl)acetamido]acetic acid', None]	281.081871	2.15099	both	enamdisc	pluskal_enamine_5010_A18_id
QDUGLKFQBYFYKI-UHFFFAOYSA-N	QDUGLKFQBYFYKI	O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	Z108647592	['Z108647592', 'N-cyclohexyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide', 'N-cyclohexyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide', 'Z108647592', 'N-cyclohexyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide', None]	341.140927	0.9353799999999995	both	enamdisc	pluskal_enamine_5010_A19_id
MCGXIZUWHBXSIO-UHFFFAOYSA-N	MCGXIZUWHBXSIO	O=C(c1coc(C2CCCC2)n1)N1CCC(N2CCCC2=O)C1	O=C(c1coc(C2CCCC2)n1)N1CCC(N2CCCC2=O)C1	Z1842019029	"['Z1842019029', ""1'-(2-cyclopentyl-1,3-oxazole-4-carbonyl)-[1,3'-bipyrrolidin]-2-one"", 'Z1842019029', ""1'-(2-cyclopentyl-1,3-oxazole-4-carbonyl)-[1,3'-bipyrrolidin]-2-one"", None]"	317.173942	2.05968	positive	enamdisc	pluskal_enamine_5010_A19_id
ZGIAOOQHHUMOFT-UHFFFAOYSA-N	ZGIAOOQHHUMOFT	Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1	Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1	AKOS026391613	['AKOS026391613', 'Z1496001596', '4-{[(2,5-dimethylfuran-3-yl)formamido]methyl}oxane-4-carboxylic acid', 'AKOS026391613', '4-{[(2,5-dimethylfuran-3-yl)formamido]methyl}oxane-4-carboxylic acid', None]	281.126323	1.3435099999999998	both	enamdisc	pluskal_enamine_5010_A19_id
ASNPCPVQRZPUNS-UHFFFAOYSA-N	ASNPCPVQRZPUNS	COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O	COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O	Z2607588225	['Z2607588225', '2-{[(2-methanesulfonamidophenyl)methyl]carbamoyl}-2-methoxy-2-methylacetic acid', 'Z2607588225', '2-{[(2-methanesulfonamidophenyl)methyl]carbamoyl}-2-methoxy-2-methylacetic acid', None]	330.088557	-0.2713199999999987	both	enamdisc	pluskal_enamine_5010_A19_id
LORYHSSUCYUVSM-UHFFFAOYSA-N	LORYHSSUCYUVSM	O=C(c1cnc(OCc2ccccc2)cn1)N1CCOc2c(C1)c(F)ccc2	O=C(c1cnc(OCc2ccccc2)cn1)N1CCOc2c(C1)c(F)ccc2	Z2013130903	['Z2013130903', '4-[5-(benzyloxy)pyrazine-2-carbonyl]-6-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine', 'Z2013130903', '4-[5-(benzyloxy)pyrazine-2-carbonyl]-6-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine', None]	379.13322	2.14055	positive	enamdisc	pluskal_enamine_5010_A19_id
RGBBBCFNXFXCGT-PKEIRNPWSA-N	RGBBBCFNXFXCGT	CC(NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1	C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1	AKOS034792428	['AKOS034792428', 'N4-[(1R)-1-(4-bromophenyl)ethyl]morpholine-2,4-dicarboxamide', 'AKOS034792428', 'N4-[(1R)-1-(4-bromophenyl)ethyl]morpholine-2,4-dicarboxamide', None]	355.053154	1.35109	both	enamdisc	pluskal_enamine_5010_A19_id
HNZHGYZWSCRMOO-UHFFFAOYSA-N	HNZHGYZWSCRMOO	COC1(CC(=O)Nc2n[nH]c(C(=O)O)c2)CCC1	COC1(CC(=O)Nc2n[nH]c(C(=O)O)c2)CCC1	5-[2-(1-methoxycyclobutyl)acetamido]-1H-pyrazole-3-carboxylic acid	['5-[2-(1-methoxycyclobutyl)acetamido]-1H-pyrazole-3-carboxylic acid']	253.106256	0.5702799999999995	both	enamdisc	pluskal_enamine_5010_A19_id
NQJZVQOXFUNUOD-UHFFFAOYSA-N	NQJZVQOXFUNUOD	COC1CCN(C(=O)Nc2cccc(C3CC3)n2)CC1(C)C	COC1CCN(C(=O)Nc2cccc(C3CC3)n2)CC1(C)C	Z2295132992	['Z2295132992', 'N-(6-cyclopropylpyridin-2-yl)-4-methoxy-3,3-dimethylpiperidine-1-carboxamide', 'Z2295132992', 'N-(6-cyclopropylpyridin-2-yl)-4-methoxy-3,3-dimethylpiperidine-1-carboxamide', None]	303.194677	2.802480000000002	positive	enamdisc	pluskal_enamine_5010_A19_id
BONSAYXEOWLPCM-UHFFFAOYSA-N	BONSAYXEOWLPCM	O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1	O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1	AKOS011494849	['AKOS011494849', 'Z963641166', '2-[4-(oxane-2-amido)-1H-pyrazol-1-yl]acetic acid', 'AKOS011494849', '2-[4-(oxane-2-amido)-1H-pyrazol-1-yl]acetic acid', None]	253.106256	0.0946899999999997	both	enamdisc	pluskal_enamine_5010_A20_id
KDLQBEMAXWVQLO-UHFFFAOYSA-N	KDLQBEMAXWVQLO	Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1	Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1	7-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-oxa-7-azaspiro[3.5]nonane	['7-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-oxa-7-azaspiro[3.5]nonane']	341.146345	1.76029	positive	enamdisc	pluskal_enamine_5010_A20_id
XDNQQGPCMHDFAD-UHFFFAOYSA-N	XDNQQGPCMHDFAD	O=C(O)CS(=O)(=O)CCN1CCN(c2ccc(F)cc2)CC1	O=C(O)CS(=O)(=O)CCN1CCN(c2ccc(F)cc2)CC1	AKOS026760379	['AKOS026760379', 'Z2111708688', '2-{2-[4-(4-fluorophenyl)piperazin-1-yl]ethanesulfonyl}acetic acid', 'AKOS026760379', '2-{2-[4-(4-fluorophenyl)piperazin-1-yl]ethanesulfonyl}acetic acid', None]	330.104956	0.0664900000000006	both	enamdisc	pluskal_enamine_5010_A20_id
ISEMTWUJHBTWMM-CYBMUJFWSA-N	ISEMTWUJHBTWMM	O=C1CCCC(C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2)N1	O=C1CCC[C@H](C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2)N1	(6R)-6-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]piperidin-2-one	['(6R)-6-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]piperidin-2-one']	355.085432	1.93009	positive	enamdisc	pluskal_enamine_5010_A20_id
AWCLQOVZVGGXSC-UHFFFAOYSA-N	AWCLQOVZVGGXSC	Cc1cc(=O)n2nc(CN3CCc4c(ccs4)C3)sc2n1	Cc1cc(=O)n2nc(CN3CCc4c(ccs4)C3)sc2n1	Z225165036	['Z225165036', '7-methyl-2-({4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one', 'Z225165036', '7-methyl-2-({4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one', None]	318.060903	2.5460600000000007	positive	enamdisc	pluskal_enamine_5010_A20_id
IQPPFLVOKFNNMG-UHFFFAOYSA-N	IQPPFLVOKFNNMG	COc1c(C(=O)NCC2CCN(C3CC3)CC2)ncc(C)c1	COc1c(C(=O)NCC2CCN(C3CC3)CC2)ncc(C)c1	CHEMBL4955181	['CHEMBL4955181', 'Z1889618420', 'N-[(1-cyclopropylpiperidin-4-yl)methyl]-3-methoxy-5-methylpyridine-2-carboxamide', 'CHEMBL4955181', 'N-[(1-cyclopropylpiperidin-4-yl)methyl]-3-methoxy-5-methylpyridine-2-carboxamide', None]	303.194677	1.430989999999999	positive	enamdisc	pluskal_enamine_5010_A20_id
PVIUYCWYJCRFGW-UHFFFAOYSA-N	PVIUYCWYJCRFGW	OCCn1cc(Nc2nc(-c3ccccc3)ncc2)cn1	OCCn1cc(Nc2nc(-c3ccccc3)ncc2)cn1	Z1082778388	['Z1082778388', '2-{4-[(2-phenylpyrimidin-4-yl)amino]-1H-pyrazol-1-yl}ethan-1-ol', 'Z1082778388', '2-{4-[(2-phenylpyrimidin-4-yl)amino]-1H-pyrazol-1-yl}ethan-1-ol', None]	281.12766	0.93476	both	enamdisc	pluskal_enamine_5010_A20_id
PNASQBDERCVHPK-UHFFFAOYSA-N	PNASQBDERCVHPK	COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1	COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1	AKOS033025550	['AKOS033025550', 'Z1081115726', '1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', 'AKOS033025550', '1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', None]	379.16444	1.5320499999999997	positive	enamdisc	pluskal_enamine_5010_A20_id
UVQUMSFVGBONEJ-UHFFFAOYSA-N	UVQUMSFVGBONEJ	Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1	Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1	AKOS015765684	['AKOS015765684', '2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]morpholin-2-yl}acetic acid', 'AKOS015765684', '2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]morpholin-2-yl}acetic acid', None]	281.137556	0.1070100000000002	both	enamdisc	pluskal_enamine_5010_A21_id
MTLXEULISKVKTI-UHFFFAOYSA-N	MTLXEULISKVKTI	CNS(=O)(=O)N1CCN(C(=O)c2nn(C3CCCC3)cc2)CC1	CNS(=O)(=O)N1CCN(C(=O)c2nn(C3CCCC3)cc2)CC1	Z2027247456	['Z2027247456', '4-(1-cyclopentyl-1H-pyrazole-3-carbonyl)-N-methylpiperazine-1-sulfonamide', 'Z2027247456', '4-(1-cyclopentyl-1H-pyrazole-3-carbonyl)-N-methylpiperazine-1-sulfonamide', None]	341.152161	0.1654900000000005	positive	enamdisc	pluskal_enamine_5010_A21_id
IFRVRNPUESGDPI-UHFFFAOYSA-N	IFRVRNPUESGDPI	COc1ccc(-c2nc(SCC(Cc3ccccc3)OC)n[nH]2)cc1	COc1ccc(-c2nc(SCC(Cc3ccccc3)OC)n[nH]2)cc1	Z2273601248	['Z2273601248', '3-[(2-methoxy-3-phenylpropyl)sulfanyl]-5-(4-methoxyphenyl)-4H-1,2,4-triazole', 'Z2273601248', '3-[(2-methoxy-3-phenylpropyl)sulfanyl]-5-(4-methoxyphenyl)-4H-1,2,4-triazole', None]	355.135448	2.8249500000000003	both	enamdisc	pluskal_enamine_5010_A21_id
NOYHYWXMLTXVOH-UHFFFAOYSA-N	NOYHYWXMLTXVOH	O=C(CCC1CCNCC1)N1CCN(c2nccnc2)CC1	O=C(CCC1CCNCC1)N1CCN(c2nccnc2)CC1	Z963590884	['Z963590884', '3-(piperidin-4-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]propan-1-one', 'Z963590884', '3-(piperidin-4-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]propan-1-one', None]	303.20591	0.5243900000000015	positive	enamdisc	pluskal_enamine_5010_A21_id
ZWQDZVNSWMLFMJ-UHFFFAOYSA-N	ZWQDZVNSWMLFMJ	Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1	Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1	Z1129286048	['Z1129286048', '2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylpyridin-3-yl)acetamide', 'Z1129286048', '2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylpyridin-3-yl)acetamide', None]	318.07712	1.58097	both	enamdisc	pluskal_enamine_5010_A21_id
IUQVSORSJFSCIL-UHFFFAOYSA-N	IUQVSORSJFSCIL	O=C(Nc1cn(CC(=O)N2CCOCC2)nc1)c1cc(O)ccc1	O=C(Nc1cn(CC(=O)N2CCOCC2)nc1)c1cc(O)ccc1	AKOS033486147	['AKOS033486147', 'Z1633285543', '3-hydroxy-N-{1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide', 'AKOS033486147', '3-hydroxy-N-{1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide', None]	330.132805	-0.197929999999999	both	enamdisc	pluskal_enamine_5010_A21_id
SSWRPBFAFQMOIT-UHFFFAOYSA-N	SSWRPBFAFQMOIT	O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1	O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1	Z970756020	['Z970756020', '2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}-N-(4-phenoxypyridin-3-yl)acetamide', 'Z970756020', '2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}-N-(4-phenoxypyridin-3-yl)acetamide', None]	379.16444	2.13695	positive	enamdisc	pluskal_enamine_5010_A21_id
JVYSONNVMBHRFL-UHFFFAOYSA-N	JVYSONNVMBHRFL	Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1	Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1	AKOS026375796	['AKOS026375796', 'Z1650048100', '3-[(4-fluoro-2-methylphenyl)formamido]-2,2-dimethylpropanoic acid', 'AKOS026375796', '3-[(4-fluoro-2-methylphenyl)formamido]-2,2-dimethylpropanoic acid', None]	253.111422	1.8653	both	enamdisc	pluskal_enamine_5010_A21_id
LZWWKBCXMVEWON-UHFFFAOYSA-N	LZWWKBCXMVEWON	Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1	Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1	AKOS033221849	['AKOS033221849', 'Z1269983481', 'N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylpiperidine-3-carboxamide', 'AKOS033221849', 'N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylpiperidine-3-carboxamide', None]	303.231063	1.9463	positive	enamdisc	pluskal_enamine_5010_A22_id
NDTZWGBXBZFAOO-UHFFFAOYSA-N	NDTZWGBXBZFAOO	O=C(CCN1CCCC1=O)Nc1nc2ncc(Cl)cc2cc1	O=C(CCN1CCCC1=O)Nc1nc2ncc(Cl)cc2cc1	CHEMBL4948369	"['CHEMBL4948369' 'AKOS034019180' 'Z2755767665'
 'N-(6-chloro-1,8-naphthyridin-2-yl)-3-(2-oxopyrrolidin-1-yl)propanamide']"	318.088353	1.4251700000000005	both	enamdisc	pluskal_enamine_5010_A22_id
AMRWCMHXSOIYPO-UHFFFAOYSA-N	AMRWCMHXSOIYPO	NCc1nnc(N2CCCCC2)o1	NCc1nnc(N2CCCCC2)o1	AKOS006312703	['AKOS006312703', 'EN300-3081116', '[5-(piperidin-1-yl)-1,3,4-oxadiazol-2-yl]methanamine', '1017150-77-4', '1-[5-(piperidin-1-yl)-1,3,4-oxadiazol-2-yl]methanamine dihydrochloride', 'AKOS006312703', '1-[5-(piperidin-1-yl)-1,3,4-oxadiazol-2-yl]methanamine dihydrochloride', None]	182.116761	0.0832799999999995	positive	enamdisc	pluskal_enamine_5010_A22_id
YDQIFAXRIQSHDC-UHFFFAOYSA-N	YDQIFAXRIQSHDC	COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN3CCCC3C2)cc1	COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN3CCCC3C2)cc1	Z933626706	['Z933626706', '4-methoxy-N-(2-{octahydropyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)benzamide', 'Z933626706', '4-methoxy-N-(2-{octahydropyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)benzamide', None]	379.189592	1.9152599999999995	positive	enamdisc	pluskal_enamine_5010_A22_id
SCSBZCRKCCVUAJ-UHFFFAOYSA-N	SCSBZCRKCCVUAJ	CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1	CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1	Z2993959652	['Z2993959652', 'N-[(1-ethylpiperidin-4-yl)methyl]-3-phenyl-1,2,4-thiadiazole-5-carboxamide', 'Z2993959652', 'N-[(1-ethylpiperidin-4-yl)methyl]-3-phenyl-1,2,4-thiadiazole-5-carboxamide', None]	330.151432	2.23207	positive	enamdisc	pluskal_enamine_5010_A22_id
GYCGXLPEXLYXAY-UHFFFAOYSA-N	GYCGXLPEXLYXAY	CNC(=O)C1CCCN1C(=O)c1cc(Cl)c(O)cc1	CNC(=O)C1CCCN1C(=O)c1cc(Cl)c(O)cc1	AKOS005988650	"['AKOS005988650' 'Z827163530'
 '1-(3-chloro-4-hydroxybenzoyl)-N-methylpyrrolidine-2-carboxamide']"	282.07712	0.8790799999999996	both	enamdisc	pluskal_enamine_5010_A22_id
PECMQEGCQXTFSR-UHFFFAOYSA-N	PECMQEGCQXTFSR	CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1	CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1	2-[5-({methyl[(1s,4s)-4-(trifluoromethyl)cyclohexyl]amino}methyl)-1,3,4-oxadiazol-2-yl]phenol	['2-[5-({methyl[(1s,4s)-4-(trifluoromethyl)cyclohexyl]amino}methyl)-1,3,4-oxadiazol-2-yl]phenol']	355.150762	3.0979600000000014	positive	enamdisc	pluskal_enamine_5010_A22_id
MBYIAIPLLABIPW-UHFFFAOYSA-N	MBYIAIPLLABIPW	COc1ncc(NC(=O)NC(CC2CCOC2)c2ccccc2)cc1	COc1ncc(NC(=O)NC(CC2CCOC2)c2ccccc2)cc1	Z1506381884	['Z1506381884', '3-(6-methoxypyridin-3-yl)-1-[2-(oxolan-3-yl)-1-phenylethyl]urea', 'Z1506381884', '3-(6-methoxypyridin-3-yl)-1-[2-(oxolan-3-yl)-1-phenylethyl]urea', None]	341.173942	2.48187	both	enamdisc	pluskal_enamine_5010_A22_id
SATRCQYUIUFHTC-UHFFFAOYSA-N	SATRCQYUIUFHTC	COC1CN(C(=O)CSCC(=O)N2CCOCC2)CCC1C	COC1CN(C(=O)CSCC(=O)N2CCOCC2)CCC1C	Z1787703941	['Z1787703941', '2-[2-(3-Methoxy-4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-morpholin-4-ylethanone', '1-(3-methoxy-4-methylpiperidin-1-yl)-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}ethan-1-one', 'Z1787703941', '1-(3-methoxy-4-methylpiperidin-1-yl)-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}ethan-1-one', None]	330.161328	0.4618000000000009	positive	enamdisc	pluskal_enamine_5010_B3_id
URCQJSSURKCWTC-QWHCGFSZSA-N	URCQJSSURKCWTC	CC1Cc2c([nH]nc2C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C(C)O1	C[C@H]1Cc2c([nH]nc2C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)[C@@H](C)O1	rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine	['rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidine']	379.200825	2.68074	both	enamdisc	pluskal_enamine_5010_B3_id
NJHFAUHKINIPNK-UHFFFAOYSA-N	NJHFAUHKINIPNK	N#Cc1ccc(S(=O)(=O)NC2CCc3nnnn3CC2)cc1	N#Cc1ccc(S(=O)(=O)NC2CCc3nnnn3CC2)cc1	Z2370742943	['Z2370742943', '4-cyano-N-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-7-yl}benzene-1-sulfonamide', 'Z2370742943', '4-cyano-N-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-7-yl}benzene-1-sulfonamide', None]	318.089895	0.0107499999999995	both	enamdisc	pluskal_enamine_5010_B3_id
KNVCWTHEJUFQDE-UHFFFAOYSA-N	KNVCWTHEJUFQDE	COc1ccccc1C(=O)NCC(=O)N1CCn2c(nnc2C2CC2)C1	COc1ccccc1C(=O)NCC(=O)N1CCn2c(nnc2C2CC2)C1	AKOS033141590	['AKOS033141590', 'Z1179630497', 'N-(2-{3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-2-methoxybenzamide', 'AKOS033141590', 'N-(2-{3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-2-methoxybenzamide', None]	355.16444	0.3097599999999993	both	enamdisc	pluskal_enamine_5010_B3_id
MRFIWRDVEFAJGL-SECBINFHSA-N	MRFIWRDVEFAJGL	O=C1CCCC(C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1	O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1	Z1997537916	['Z1997537916', '(2R)-N-(3,5-dichloro-4-fluorophenyl)-6-oxopiperidine-2-carboxamide', 'Z1997537916', '(2R)-N-(3,5-dichloro-4-fluorophenyl)-6-oxopiperidine-2-carboxamide', None]	304.018161	2.35909	both	enamdisc	pluskal_enamine_5010_B3_id
ORXYGFWJYXGCQB-UHFFFAOYSA-N	ORXYGFWJYXGCQB	CCCCC(CC)CNC(=O)c1nn(C)c(=O)[nH]1	CCCCC(CC)CNC(=O)c1nn(C)c(=O)[nH]1	Z4617219577	['Z4617219577', 'N-(2-ethylhexyl)-5-hydroxy-1-methyl-1H-1,2,4-triazole-3-carboxamide', 'Z4617219577', 'N-(2-ethylhexyl)-5-hydroxy-1-methyl-1H-1,2,4-triazole-3-carboxamide', None]	254.174276	1.89978	both	enamdisc	pluskal_enamine_5010_B3_id
ZXQIKQUVLNWWAB-UHFFFAOYSA-N	ZXQIKQUVLNWWAB	COc1ncc(NC(=O)C(c2ccccc2)C2CC2)cc1	COc1ncc(NC(=O)C(c2ccccc2)C2CC2)cc1	AKOS027508786	['AKOS027508786', 'Z1551989753', '2-cyclopropyl-N-(6-methoxypyridin-3-yl)-2-phenylacetamide', 'AKOS027508786', '2-cyclopropyl-N-(6-methoxypyridin-3-yl)-2-phenylacetamide', None]	282.136828	2.32477	both	enamdisc	pluskal_enamine_5010_B3_id
VUMBKWNBQMBKAC-GASCZTMLSA-N	VUMBKWNBQMBKAC	CCOc1cc2nccc(N3CC4CN(C)CC4C3)c2cc1OCC	CCOc1cc2nccc(N3C[C@H]4CN(C)C[C@H]4C3)c2cc1OCC	Z1900767970	['Z1900767970', '4-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6,7-diethoxyquinoline', 'Z1900767970', '4-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6,7-diethoxyquinoline', None]	341.210327	1.2961499999999997	positive	enamdisc	pluskal_enamine_5010_B3_id
OJIFWHNSNRZXGH-UHFFFAOYSA-N	OJIFWHNSNRZXGH	Cc1nc(S(=O)(=O)N2CCCC3CC32)c(-c2ccccc2)o1	Cc1nc(S(=O)(=O)N2CCCC3CC32)c(-c2ccccc2)o1	AKOS034130254	['AKOS034130254', 'Z3027211239', '4-(2-Azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2-methyl-5-phenyl-1,3-oxazole', '2-[(2-methyl-5-phenyl-1,3-oxazol-4-yl)sulfonyl]-2-azabicyclo[4.1.0]heptane', 'AKOS034130254', '2-[(2-methyl-5-phenyl-1,3-oxazol-4-yl)sulfonyl]-2-azabicyclo[4.1.0]heptane', None]	318.103813	2.2802800000000003	positive	enamdisc	pluskal_enamine_5010_B4_id
PGWZEXQXFJKUNF-UHFFFAOYSA-N	PGWZEXQXFJKUNF	O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1	O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1	AKOS014318527	['AKOS014318527', '3-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid', 'Z1255455934', '3-[2-(cyclopropylmethanesulfonamido)ethyl]benzoic acid', 'AKOS014318527', '3-[2-(cyclopropylmethanesulfonamido)ethyl]benzoic acid', None]	283.087829	1.14728	both	enamdisc	pluskal_enamine_5010_B4_id
IEGYJTKXINJVIK-UHFFFAOYSA-N	IEGYJTKXINJVIK	CN1C(=O)NC2(CCN(C(=O)c3cc(N(C)C)cc(C#N)c3)CC2)C1=O	CN1C(=O)NC2(CCN(C(=O)c3cc(N(C)C)cc(C#N)c3)CC2)C1=O	Z2222277466	['Z2222277466', '3-(dimethylamino)-5-{3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl}benzonitrile', 'Z2222277466', '3-(dimethylamino)-5-{3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl}benzonitrile', None]	355.16444	0.2906500000000009	both	enamdisc	pluskal_enamine_5010_B4_id
JJBNCYUPQLEPAI-UHFFFAOYSA-N	JJBNCYUPQLEPAI	CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O	CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O	Z2996683494	['Z2996683494', '4-{[1-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', 'Z2996683494', '4-{[1-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxylic acid', None]	330.169191	1.3825699999999996	both	enamdisc	pluskal_enamine_5010_B4_id
DQABCLGATAHXFJ-UHFFFAOYSA-N	DQABCLGATAHXFJ	CCN(C)S(=O)(=O)CC1CCCCC1(F)F	CCN(C)S(=O)(=O)CC1CCCCC1(F)F	Z2276039021	['Z2276039021', '1-(2,2-difluorocyclohexyl)-N-ethyl-N-methylmethanesulfonamide', 'Z2276039021', '1-(2,2-difluorocyclohexyl)-N-ethyl-N-methylmethanesulfonamide', None]	255.110456	2.0934	missing	enamdisc	pluskal_enamine_5010_B4_id
DCWZHIKBADRZCL-UHFFFAOYSA-N	DCWZHIKBADRZCL	CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1	CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1	Z2352608630	['Z2352608630', '5-{2-[(4-ethoxyphenyl)carbamoyl]ethyl}-1,3-oxazole-4-carboxylic acid', 'Z2352608630', '5-{2-[(4-ethoxyphenyl)carbamoyl]ethyl}-1,3-oxazole-4-carboxylic acid', None]	304.105922	1.3903599999999996	both	enamdisc	pluskal_enamine_5010_B4_id
QPMDDMGBKGBAFV-UHFFFAOYSA-N	QPMDDMGBKGBAFV	N#Cc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(=O)O)s2)c1	N#Cc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(=O)O)s2)c1	Z730778580	['Z730778580', '5-[(4-chloro-3-cyanophenyl)sulfamoyl]thiophene-2-carboxylic acid', 'Z730778580', '5-[(4-chloro-3-cyanophenyl)sulfamoyl]thiophene-2-carboxylic acid', None]	341.953576	2.1741399999999995	negative	enamdisc	pluskal_enamine_5010_B4_id
RYTSKQWJRYGOQU-UHFFFAOYSA-N	RYTSKQWJRYGOQU	O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1	O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1	Z511144104	['Z511144104', 'N-{1-[(2-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridin-3-yl}-1,1-dioxo-1lambda6-thiolane-3-carboxamide', 'Z511144104', 'N-{1-[(2-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridin-3-yl}-1,1-dioxo-1lambda6-thiolane-3-carboxamide', None]	380.059756	2.3877700000000006	both	enamdisc	pluskal_enamine_5010_B4_id
PCZJYTNAGBAGSE-UHFFFAOYSA-N	PCZJYTNAGBAGSE	Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1	Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1	Z2011150518	['Z2011150518', '2-{4-[2-methyl-4-(trifluoromethyl)benzenesulfonamido]piperidin-1-yl}acetic acid', 'Z2011150518', '2-{4-[2-methyl-4-(trifluoromethyl)benzenesulfonamido]piperidin-1-yl}acetic acid', None]	380.101763	1.6236900000000003	both	enamdisc	pluskal_enamine_5010_B5_id
HZJGYTOQGJCZEE-UHFFFAOYSA-N	HZJGYTOQGJCZEE	O=C(CO)N1CCC(COc2ncc(C(F)(F)F)cc2)CC1	O=C(CO)N1CCC(COc2ncc(C(F)(F)F)cc2)CC1	Z3026725538	['Z3026725538', '2-hydroxy-1-[4-({[5-(trifluoromethyl)pyridin-2-yl]oxy}methyl)piperidin-1-yl]ethan-1-one', 'Z3026725538', '2-hydroxy-1-[4-({[5-(trifluoromethyl)pyridin-2-yl]oxy}methyl)piperidin-1-yl]ethan-1-one', None]	318.119127	1.1929800000000004	missing	enamdisc	pluskal_enamine_5010_B5_id
JBCWRPVMKYMSKL-UHFFFAOYSA-N	JBCWRPVMKYMSKL	CCC(=O)NCc1cn(-c2c(Cl)cc(Br)cc2)nn1	CCC(=O)NCc1cn(-c2c(Cl)cc(Br)cc2)nn1	Z2527313269	['Z2527313269', 'N-{[1-(4-bromo-2-chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl}propanamide', 'Z2527313269', 'N-{[1-(4-bromo-2-chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl}propanamide', None]	341.988301	2.4646800000000004	positive	enamdisc	pluskal_enamine_5010_B5_id
PORULWSSKAGRLP-UHFFFAOYSA-N	PORULWSSKAGRLP	COCc1c(C(=O)N2CCCC(C(=O)O)C2)scc1	COCc1c(C(=O)N2CCCC(C(=O)O)C2)scc1	AKOS026359993	['AKOS026359993', 'Z1869467289', '1-[3-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylic acid', 'AKOS026359993', '1-[3-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylic acid', None]	283.087829	1.72188	both	enamdisc	pluskal_enamine_5010_B5_id
WOARWZKCWOTCSB-UHFFFAOYSA-N	WOARWZKCWOTCSB	COc1cc2c(cc1)OC(C)CN2C(=O)c1nn(C(C)(C)C)cn1	COc1cc2c(cc1)OC(C)CN2C(=O)c1nn(C(C)(C)C)cn1	Z2190761561	['Z2190761561', '4-(1-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-6-methoxy-2-methyl-3,4-dihydro-2H-1,4-benzoxazine', 'Z2190761561', '4-(1-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-6-methoxy-2-methyl-3,4-dihydro-2H-1,4-benzoxazine', None]	330.169191	1.1092599999999997	positive	enamdisc	pluskal_enamine_5010_B5_id
QHUDQXMLOSBRBG-UHFFFAOYSA-N	QHUDQXMLOSBRBG	O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1	O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1	2-(2-{2-oxo-[1,3'-bipiperidin]-1'-yl}ethyl)-2,3-dihydro-1H-isoindole-1,3-dione	"[""2-(2-{2-oxo-[1,3'-bipiperidin]-1'-yl}ethyl)-2,3-dihydro-1H-isoindole-1,3-dione""]"	355.189592	1.6500799999999998	positive	enamdisc	pluskal_enamine_5010_B5_id
DJILFGCHSAMQEG-UHFFFAOYSA-N	DJILFGCHSAMQEG	COC(C)(C)C(=O)NCc1cc(C(=O)O)c(C)o1	COC(C)(C)C(=O)NCc1cc(C(=O)O)c(C)o1	AKOS026131076	['AKOS026131076', 'Z1603482507', '5-[(2-methoxy-2-methylpropanamido)methyl]-2-methylfuran-3-carboxylic acid', 'AKOS026131076', '5-[(2-methoxy-2-methylpropanamido)methyl]-2-methylfuran-3-carboxylic acid', None]	255.110673	1.16329	missing	enamdisc	pluskal_enamine_5010_B5_id
ANPLNOIUSQZBHN-UHFFFAOYSA-N	ANPLNOIUSQZBHN	CC(O)CC1CCCN1c1c(C#N)n2ccc(Cl)cc2n1	CC(O)CC1CCCN1c1c(C#N)n2ccc(Cl)cc2n1	7-chloro-2-[2-(2-hydroxypropyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile	['7-chloro-2-[2-(2-hydroxypropyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile']	304.109089	1.94955	positive	enamdisc	pluskal_enamine_5010_B5_id
MINWEUVPZMPLFF-UHFFFAOYSA-N	MINWEUVPZMPLFF	Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2c3nnn(C)c3ncc2)cc1	Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2c3nnn(C)c3ncc2)cc1	AKOS033731347	['AKOS033731347', 'Z2011592508', '3-methyl-N-[4-methyl-3-(morpholine-4-carbonyl)phenyl]triazolo[4,5-b]pyridine-7-carboxamide', '3-methyl-N-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-7-carboxamide', 'AKOS033731347', '3-methyl-N-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-7-carboxamide', None]	380.159689	0.4232600000000004	positive	enamdisc	pluskal_enamine_5010_B6_id
LJAGDEDSKJKCHP-UHFFFAOYSA-N	LJAGDEDSKJKCHP	OCc1cn(Cc2ccc(-n3cccn3)cc2)nn1	OCc1cn(Cc2ccc(-n3cccn3)cc2)nn1	AKOS011687206	['AKOS011687206', '[1-[(4-pyrazol-1-ylphenyl)methyl]triazol-4-yl]methanol', 'Z982119216', '(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)methanol', 'AKOS011687206', '(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)methanol', None]	255.11201	0.7049699999999997	positive	enamdisc	pluskal_enamine_5010_B6_id
CFKPTUMUVYJNMQ-UHFFFAOYSA-N	CFKPTUMUVYJNMQ	CC(C)Cc1noc(-c2cc3ccccc3c(=O)n2C)n1	CC(C)Cc1noc(-c2cc3ccccc3c(=O)n2C)n1	CHEMBL4916929	['CHEMBL4916929', 'Z2068386927', '2-methyl-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,2-dihydroisoquinolin-1-one', 'CHEMBL4916929', '2-methyl-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,2-dihydroisoquinolin-1-one', None]	283.132077	2.823740000000001	positive	enamdisc	pluskal_enamine_5010_B6_id
TZPROGJROLZLHB-UHFFFAOYSA-N	TZPROGJROLZLHB	CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1	CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1	Z1984116590	['Z1984116590', '3-methyl-6-oxo-N-[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]piperidine-3-carboxamide', 'Z1984116590', '3-methyl-6-oxo-N-[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]piperidine-3-carboxamide', None]	355.189592	1.12119	both	enamdisc	pluskal_enamine_5010_B6_id
FDYYAVVHDOZSEP-UHFFFAOYSA-N	FDYYAVVHDOZSEP	CC1(O)CN(C(=O)c2nc(-c3cc(C(F)(F)F)ccc3)cs2)C1	CC1(O)CN(C(=O)c2nc(-c3cc(C(F)(F)F)ccc3)cs2)C1	AKOS034123410	['AKOS034123410', '3-methyl-1-{4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl}azetidin-3-ol', 'AKOS034123410', '3-methyl-1-{4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl}azetidin-3-ol', None]	342.064983	2.546260000000001	positive	enamdisc	pluskal_enamine_5010_B6_id
FGNSQYVQAOOQNG-UHFFFAOYSA-N	FGNSQYVQAOOQNG	Cc1noc(COc2ccc(NC(=O)CCC3CCNC3)cc2)n1	Cc1noc(COc2ccc(NC(=O)CCC3CCNC3)cc2)n1	N-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-3-(pyrrolidin-3-yl)propanamide	['N-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-3-(pyrrolidin-3-yl)propanamide']	330.169191	1.3327799999999996	positive	enamdisc	pluskal_enamine_5010_B6_id
ZVGKUNMPFJCOOK-UHFFFAOYSA-N	ZVGKUNMPFJCOOK	CC(C)c1ccc(C(=O)N2CCOC(C(F)(F)F)C2)c(=O)[nH]1	CC(C)c1ccc(C(=O)N2CCOC(C(F)(F)F)C2)c(=O)[nH]1	Z2736203594	['Z2736203594', '6-isopropyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2(1H)-one', '6-(propan-2-yl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one', 'Z2736203594', '6-(propan-2-yl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one', None]	318.119127	2.69207	both	enamdisc	pluskal_enamine_5010_B6_id
MMEVNHBBVKTYHS-UHFFFAOYSA-N	MMEVNHBBVKTYHS	Cc1ccc2cccc(S(=O)(=O)NC(C)C3CCC3)c2n1	Cc1ccc2cccc(S(=O)(=O)NC(C)C3CCC3)c2n1	N-(1-cyclobutylethyl)-2-methylquinoline-8-sulfonamide	['N-(1-cyclobutylethyl)-2-methylquinoline-8-sulfonamide']	304.124549	2.4189800000000004	positive	enamdisc	pluskal_enamine_5010_B6_id
SWSQIUJGAPEZGR-UHFFFAOYSA-N	SWSQIUJGAPEZGR	CC(C)Cn1cc(C(=O)N2CC3(C2)CC(F)(F)C3)cn1	CC(C)Cn1cc(C(=O)N2CC3(C2)CC(F)(F)C3)cn1	Z1640686821	['Z1640686821', '6,6-difluoro-2-[1-(2-methylpropyl)-1H-pyrazole-4-carbonyl]-2-azaspiro[3.3]heptane', 'Z1640686821', '6,6-difluoro-2-[1-(2-methylpropyl)-1H-pyrazole-4-carbonyl]-2-azaspiro[3.3]heptane', None]	283.149619	2.35569	positive	enamdisc	pluskal_enamine_5010_B7_id
GKIBVKVUXTVUTC-UHFFFAOYSA-N	GKIBVKVUXTVUTC	COc1cc2c(cc1)[nH]cc2CC(=O)N1CCN(C(=O)c2cccn2C)CC1	COc1cc2c(cc1)[nH]cc2CC(=O)N1CCN(C(=O)c2cccn2C)CC1	AKOS034415662	['AKOS034415662', '2-(5-methoxy-1H-indol-3-yl)-1-[4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one', 'AKOS034415662', '2-(5-methoxy-1H-indol-3-yl)-1-[4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one', None]	380.184841	1.0418499999999995	both	enamdisc	pluskal_enamine_5010_B7_id
FFFZMKKRWIVOKU-UHFFFAOYSA-N	FFFZMKKRWIVOKU	CCCc1nn(C)c(NC(=O)N2Cc3ccccc3N(C)CC2CC)c1	CCCc1nn(C)c(NC(=O)N2Cc3ccccc3N(C)CC2CC)c1	Z1581053041	['Z1581053041', '3-ethyl-1-methyl-N-(1-methyl-3-propyl-1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxamide', 'Z1581053041', '3-ethyl-1-methyl-N-(1-methyl-3-propyl-1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxamide', None]	355.237211	2.7644600000000006	both	enamdisc	pluskal_enamine_5010_B7_id
NHDBRLVSPFYGDU-UHFFFAOYSA-N	NHDBRLVSPFYGDU	Cc1cc(C2CCN(C(=O)CCc3cncs3)CC2)n[nH]1	Cc1cc(C2CCN(C(=O)CCc3cncs3)CC2)n[nH]1	Z2223977170	['Z2223977170', '1-[4-(3-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one', 'Z2223977170', '1-[4-(3-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one', None]	304.135782	2.34929	positive	enamdisc	pluskal_enamine_5010_B7_id
XTVLGELJMHHXCS-UHFFFAOYSA-N	XTVLGELJMHHXCS	CSCC1CCC(NC(=O)c2c(S(C)(=O)=O)cccn2)CC1	CSCC1CCC(NC(=O)c2c(S(C)(=O)=O)cccn2)CC1	Z2349361207	['Z2349361207', '3-methanesulfonyl-N-{4-[(methylsulfanyl)methyl]cyclohexyl}pyridine-2-carboxamide', 'Z2349361207', '3-methanesulfonyl-N-{4-[(methylsulfanyl)methyl]cyclohexyl}pyridine-2-carboxamide', None]	342.107185	1.97398	positive	enamdisc	pluskal_enamine_5010_B7_id
RSZRQFYKYBRWGN-UHFFFAOYSA-N	RSZRQFYKYBRWGN	O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1	O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1	Z2607533195	['Z2607533195', '3-(1-{furo[3,2-c]pyridin-4-yl}-N-(oxan-4-yl)formamido)propanoic acid', 'Z2607533195', '3-(1-{furo[3,2-c]pyridin-4-yl}-N-(oxan-4-yl)formamido)propanoic acid', None]	318.121572	1.44057	both	enamdisc	pluskal_enamine_5010_B7_id
NOTJNKTVFGEJCX-UHFFFAOYSA-N	NOTJNKTVFGEJCX	CNC(=O)c1cc(NCc2ccncc2)c(C)cc1	CNC(=O)c1cc(NCc2ccncc2)c(C)cc1	N,4-dimethyl-3-{[(pyridin-4-yl)methyl]amino}benzamide	['N,4-dimethyl-3-{[(pyridin-4-yl)methyl]amino}benzamide']	255.137162	1.81698	positive	enamdisc	pluskal_enamine_5010_B7_id
VIGSRVTWRWLFMN-UHFFFAOYSA-N	VIGSRVTWRWLFMN	COc1ccccc1CC1CCCN1C(=O)C1CCN(C)C(=O)C1	COc1ccccc1CC1CCCN1C(=O)C1CCN(C)C(=O)C1	AKOS034718461	['AKOS034718461', 'Z942492190', '4-[2-[(2-Methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-1-methylpiperidin-2-one', '4-{2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl}-1-methylpiperidin-2-one', 'AKOS034718461', '4-{2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl}-1-methylpiperidin-2-one', None]	330.194343	1.57998	positive	enamdisc	pluskal_enamine_5010_B7_id
PFZJTMWUQDPTNI-UHFFFAOYSA-N	PFZJTMWUQDPTNI	Cc1nn(C)c2c1cc(C#N)c(NCC1CCC1)n2	Cc1nn(C)c2c1cc(C#N)c(NCC1CCC1)n2	Z3389129804	['Z3389129804', '6-[(cyclobutylmethyl)amino]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile', 'Z3389129804', '6-[(cyclobutylmethyl)amino]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile', None]	255.148396	1.4419499999999998	positive	enamdisc	pluskal_enamine_5010_B8_id
HTLVEZRTXIAVTH-UHFFFAOYSA-N	HTLVEZRTXIAVTH	CN1CCCC2CN(C(=O)c3cccc(C#N)c3)CCC21	CN1CCCC2CN(C(=O)c3cccc(C#N)c3)CCC21	AKOS019770403	['AKOS019770403', 'Z1436445249', '3-(1-methyl-decahydro-1,6-naphthyridine-6-carbonyl)benzonitrile', 'AKOS019770403', '3-(1-methyl-decahydro-1,6-naphthyridine-6-carbonyl)benzonitrile', None]	283.168462	2.00516	positive	enamdisc	pluskal_enamine_5010_B8_id
RFNRAOJVGCLVNO-UHFFFAOYSA-N	RFNRAOJVGCLVNO	O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1	O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1	Z2001921773	['Z2001921773', '5-cyclopropyl-N-[1-(difluoromethyl)cyclopropyl]-1-phenyl-1H-1,2,4-triazole-3-carboxamide', 'Z2001921773', '5-cyclopropyl-N-[1-(difluoromethyl)cyclopropyl]-1-phenyl-1H-1,2,4-triazole-3-carboxamide', None]	318.129218	2.37277	positive	enamdisc	pluskal_enamine_5010_B8_id
MXPJQAUSBFUALV-UHFFFAOYSA-N	MXPJQAUSBFUALV	CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1	CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1	1-[3-(propionylamino)benzoyl]piperidine-3-carboxylic acid	['1-[3-(propionylamino)benzoyl]piperidine-3-carboxylic acid', 'AKOS015939314', 'Z1238811291', '1-[3-(propanoylamino)benzoyl]piperidine-3-carboxylic acid', '1-(3-propanamidobenzoyl)piperidine-3-carboxylic acid', '1-[3-(propionylamino)benzoyl]piperidine-3-carboxylic acid', '1-(3-propanamidobenzoyl)piperidine-3-carboxylic acid', None]	304.142307	1.53658	both	enamdisc	pluskal_enamine_5010_B8_id
SGTJSSYNVJQVBD-UHFFFAOYSA-N	SGTJSSYNVJQVBD	Cc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)n[nH]3)CC2)cc1	Cc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)n[nH]3)CC2)cc1	Z2027216590	['Z2027216590', '1-{4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-2-methyl-2-(4-methylphenyl)propan-1-one', 'Z2027216590', '1-{4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-2-methyl-2-(4-methylphenyl)propan-1-one', None]	355.237211	2.31818	both	enamdisc	pluskal_enamine_5010_B8_id
MWSUCXNUYKPLKN-CIGFIYNVSA-N	MWSUCXNUYKPLKN	CC1(C)C2OCCCC2C1(N)C(=O)NC1c2ccccc2CC1O	CC1(C)C2OCCCC2C1(N)C(=O)N[C@H]1c2ccccc2C[C@H]1O	Z1908046251	['Z1908046251', '7-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide', 'Z1908046251', '7-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide', None]	330.194343	1.1839799999999994	positive	enamdisc	pluskal_enamine_5010_B8_id
OVLHDOHAQNISOB-UHFFFAOYSA-N	OVLHDOHAQNISOB	CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1	CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1	Z608658250	['Z608658250', '1-[methyl(2-phenoxyethyl)sulfamoyl]piperidine-4-carboxylic acid', 'Z608658250', '1-[methyl(2-phenoxyethyl)sulfamoyl]piperidine-4-carboxylic acid', None]	342.124943	0.5761899999999998	negative	enamdisc	pluskal_enamine_5010_B8_id
NKYOZUQOIZNDKJ-UHFFFAOYSA-N	NKYOZUQOIZNDKJ	Cn1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c(=O)c2c1n(C)nc2	Cn1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c(=O)c2c1n(C)nc2	AKOS033808853	['AKOS033808853', 'Z2229232551', '1,7-dimethyl-4-oxo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide', '1,7-dimethyl-4-oxo-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1H,4H,7H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'AKOS033808853', '1,7-dimethyl-4-oxo-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1H,4H,7H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	380.196074	1.3495499999999996	both	enamdisc	pluskal_enamine_5010_B8_id
LESLPNQXABRYMY-UHFFFAOYSA-N	LESLPNQXABRYMY	Cc1nnc(Cn2nnc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C)o1	Cc1nnc(Cn2nnc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C)o1	CHEMBL5022195	['CHEMBL5022195', 'AKOS033928957', 'Z2495417869', '(4-Benzylpiperidin-1-yl)-[5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]methanone', '4-benzyl-1-{5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine', 'CHEMBL5022195', '4-benzyl-1-{5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine', None]	380.196074	2.147589999999999	positive	enamdisc	pluskal_enamine_5010_B9_id
KNRKUEMOHWUBQE-UHFFFAOYSA-N	KNRKUEMOHWUBQE	Cc1c(C(=O)NC2(C)Cc3ccccc3C2)ocn1	Cc1c(C(=O)NC2(C)Cc3ccccc3C2)ocn1	AKOS033432499	['AKOS033432499', 'Z1567128712', '4-methyl-N-(2-methyl-2,3-dihydro-1H-inden-2-yl)-1,3-oxazole-5-carboxamide', 'AKOS033432499', '4-methyl-N-(2-methyl-2,3-dihydro-1H-inden-2-yl)-1,3-oxazole-5-carboxamide', None]	256.121178	2.05148	missing	enamdisc	pluskal_enamine_5010_B9_id
IBRNUCYFVZJAHR-UHFFFAOYSA-N	IBRNUCYFVZJAHR	O=C(O)c1cccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)n1	O=C(O)c1cccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)n1	AKOS033458866	['AKOS033458866', 'Z1603753282', '6-{2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyridine-2-carboxylic acid', 'AKOS033458866', '6-{2-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyridine-2-carboxylic acid', None]	342.137971	2.9921700000000016	both	enamdisc	pluskal_enamine_5010_B9_id
RQCHLQNZZDTZOM-UHFFFAOYSA-N	RQCHLQNZZDTZOM	CC1(C)CCCN1C(=O)c1nn(Cc2ccccc2)cc1	CC1(C)CCCN1C(=O)c1nn(Cc2ccccc2)cc1	AKOS033565778	['AKOS033565778', 'Z1724381412', '1-benzyl-3-(2,2-dimethylpyrrolidine-1-carbonyl)-1H-pyrazole', 'AKOS033565778', '1-benzyl-3-(2,2-dimethylpyrrolidine-1-carbonyl)-1H-pyrazole', None]	283.168462	2.836580000000001	positive	enamdisc	pluskal_enamine_5010_B9_id
GZMZRFMEHYWKEN-UHFFFAOYSA-N	GZMZRFMEHYWKEN	N#Cc1ccccc1N1CCN(c2c3cc[nH]c3ncn2)CC1	N#Cc1ccccc1N1CCN(c2c3cc[nH]c3ncn2)CC1	Z1039095058	['Z1039095058', '2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)benzonitrile', 'Z1039095058', '2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)benzonitrile', None]	304.143645	0.91183	positive	enamdisc	pluskal_enamine_5010_B9_id
SMZPGBUHVREKKS-UHFFFAOYSA-N	SMZPGBUHVREKKS	COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12	COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12	Z2073818634	['Z2073818634', '3-methoxy-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-indole', 'Z2073818634', '3-methoxy-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-indole', None]	318.136828	2.71565	positive	enamdisc	pluskal_enamine_5010_B9_id
TZTPYGTWLRHCOL-UHFFFAOYSA-N	TZTPYGTWLRHCOL	Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C	Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C	AKOS032047475	['AKOS032047475', 'Z2295049676', 'N-[2-(cyclopent-1-en-1-yl)-2-methylpropyl]-3,3-dimethyl-2-(1-methyl-1H-imidazol-2-yl)azetidine-1-carboxamide', 'AKOS032047475', 'N-[2-(cyclopent-1-en-1-yl)-2-methylpropyl]-3,3-dimethyl-2-(1-methyl-1H-imidazol-2-yl)azetidine-1-carboxamide', None]	330.241962	3.5943900000000024	positive	enamdisc	pluskal_enamine_5010_B9_id
SGURSFDBGJAHCW-UHFFFAOYSA-N	SGURSFDBGJAHCW	Cc1c(S(=O)(=O)N2CCc3c(C2)c(C(=O)O)no3)ccc(Cl)c1	Cc1c(S(=O)(=O)N2CCc3c(C2)c(C(=O)O)no3)ccc(Cl)c1	Z2155378112	['Z2155378112', '5-(4-chloro-2-methylbenzenesulfonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid', 'Z2155378112', '5-(4-chloro-2-methylbenzenesulfonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid', None]	356.02337	1.75477	negative	enamdisc	pluskal_enamine_5010_B9_id
ZGYTZLNDCVDZLP-UHFFFAOYSA-N	ZGYTZLNDCVDZLP	CC(C)c1cc(OC(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)ccc1	CC(C)c1cc(OC(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)ccc1	Z1147688219	['Z1147688219', '1-{2-phenyl-2-[3-(propan-2-yl)phenoxy]acetyl}piperidine-4-carboxamide', 'Z1147688219', '1-{2-phenyl-2-[3-(propan-2-yl)phenoxy]acetyl}piperidine-4-carboxamide', None]	380.209993	3.0821700000000014	both	enamdisc	pluskal_enamine_5010_B10_id
XYDSWYQJJCBMAC-UHFFFAOYSA-N	XYDSWYQJJCBMAC	Fc1cc(F)c(C2(c3noc(CCc4nccnc4)n3)CCCC2)cc1	Fc1cc(F)c(C2(c3noc(CCc4nccnc4)n3)CCCC2)cc1	Z2160652821	['Z2160652821', '2-(2-{3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}ethyl)pyrazine', 'Z2160652821', '2-(2-{3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}ethyl)pyrazine', None]	356.144868	3.5642600000000018	positive	enamdisc	pluskal_enamine_5010_B10_id
AHQXHUYPQYSSMN-UHFFFAOYSA-N	AHQXHUYPQYSSMN	CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2c1cc(F)cc2	CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2c1cc(F)cc2	Z1576332391	['Z1576332391', '4-(3-ethyl-3-methylmorpholine-4-carbonyl)-6-fluoro-1,2-dihydroquinolin-2-one', 'Z1576332391', '4-(3-ethyl-3-methylmorpholine-4-carbonyl)-6-fluoro-1,2-dihydroquinolin-2-one', None]	318.137971	2.725060000000001	both	enamdisc	pluskal_enamine_5010_B10_id
XDLCMUXMGIEOES-WDEREUQCSA-N	XDLCMUXMGIEOES	COCC1(C(=O)N2CC(C)C(CS(N)(=O)=O)C2)CCC1	COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1	rac-[(3R,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-methylpyrrolidin-3-yl]methanesulfonamide	['rac-[(3R,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-methylpyrrolidin-3-yl]methanesulfonamide']	304.145678	0.1861000000000017	both	enamdisc	pluskal_enamine_5010_B10_id
GBOMHOKOIVIQKV-UHFFFAOYSA-N	GBOMHOKOIVIQKV	CC(C)(C)N1CCC(NC(=O)NCC2CCCO2)CC1	CC(C)(C)N1CCC(NC(=O)NCC2CCCO2)CC1	Z748813426	['Z748813426', '1-(1-Tert-butylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)urea', '1-(1-tert-butylpiperidin-4-yl)-3-[(oxolan-2-yl)methyl]urea', 'Z748813426', '1-(1-tert-butylpiperidin-4-yl)-3-[(oxolan-2-yl)methyl]urea', None]	283.225977	1.7274999999999998	positive	enamdisc	pluskal_enamine_5010_B10_id
QIAPRYUDFFDYJZ-UHFFFAOYSA-N	QIAPRYUDFFDYJZ	O=C(NC1CCCC1)c1cnc(-c2ccccc2)o1	O=C(NC1CCCC1)c1cnc(-c2ccccc2)o1	AKOS027584284	"['AKOS027584284' 'Z2868455884'
 'N-cyclopentyl-2-phenyl-1,3-oxazole-5-carboxamide']"	256.121178	2.57927	positive	enamdisc	pluskal_enamine_5010_B10_id
ULDIMNXSLCUXFU-UHFFFAOYSA-N	ULDIMNXSLCUXFU	COc1c(F)cc(C(C)NC(=O)Cn2nc(C)c3c2nccc3)cc1	COc1c(F)cc(C(C)NC(=O)Cn2nc(C)c3c2nccc3)cc1	Z2946318545	['Z2946318545', 'N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-{3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide', 'Z2946318545', 'N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-{3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide', None]	342.149204	1.76457	positive	enamdisc	pluskal_enamine_5010_B10_id
XDBVUNBYNQNXLV-UHFFFAOYSA-N	XDBVUNBYNQNXLV	CC(O)(C(=O)NC1CC(O)C1)c1cc(Br)c(F)cc1	CC(O)(C(=O)NC1CC(O)C1)c1cc(Br)c(F)cc1	Z2957781258	['Z2957781258', '2-(3-bromo-4-fluorophenyl)-2-hydroxy-N-[(1s,3s)-3-hydroxycyclobutyl]propanamide', 'Z2957781258', '2-(3-bromo-4-fluorophenyl)-2-hydroxy-N-[(1s,3s)-3-hydroxycyclobutyl]propanamide', None]	331.021934	1.3804899999999998	negative	enamdisc	pluskal_enamine_5010_B10_id
JWNLEPFWXGGXIC-UHFFFAOYSA-N	JWNLEPFWXGGXIC	Cc1cnc(C2CCN(C(=O)c3nn(C(C)C)cc3)CC2)s1	Cc1cnc(C2CCN(C(=O)c3nn(C(C)C)cc3)CC2)s1	Z1870897216	['Z1870897216', '4-(5-methyl-1,3-thiazol-2-yl)-1-[1-(propan-2-yl)-1H-pyrazole-3-carbonyl]piperidine', 'Z1870897216', '4-(5-methyl-1,3-thiazol-2-yl)-1-[1-(propan-2-yl)-1H-pyrazole-3-carbonyl]piperidine', None]	318.151432	3.0845900000000013	positive	enamdisc	pluskal_enamine_5010_B11_id
QMFUJJYCEPDSPH-UHFFFAOYSA-N	QMFUJJYCEPDSPH	O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1	O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1	AKOS033583093	['AKOS033583093', 'Z1765276977', '1-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclopropanecarbonyl-1,4-diazepane', 'AKOS033583093', '1-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclopropanecarbonyl-1,4-diazepane', None]	342.151432	2.08757	positive	enamdisc	pluskal_enamine_5010_B11_id
QOQXQCNLROMJGE-UHFFFAOYSA-N	QOQXQCNLROMJGE	Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1	Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1	AKOS033203037	['AKOS033203037', 'Z1261950003', '2-(carbamoylamino)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]propanamide', 'AKOS033203037', '2-(carbamoylamino)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]propanamide', None]	304.15354	-0.1619999999999989	both	enamdisc	pluskal_enamine_5010_B11_id
DMUHDFGELRXVLA-UHFFFAOYSA-N	DMUHDFGELRXVLA	Cc1c(S(N)(=O)=O)sc(N2CCCC2c2cc3c(cc2)OCCO3)n1	Cc1c(S(N)(=O)=O)sc(N2CCCC2c2cc3c(cc2)OCCO3)n1	Z2017041810	['Z2017041810', '2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-sulfonamide', 'Z2017041810', '2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-sulfonamide', None]	381.081698	0.6887599999999998	positive	enamdisc	pluskal_enamine_5010_B11_id
LROLQAIHHOPNGX-UHFFFAOYSA-N	LROLQAIHHOPNGX	Cc1nc2c(C(=O)NCc3c(C)n(C)nc3)cnn2cc1	Cc1nc2c(C(=O)NCc3c(C)n(C)nc3)cnn2cc1	AKOS033402251	['AKOS033402251', 'N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide', 'AKOS033402251', 'N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	284.138559	0.5765899999999993	positive	enamdisc	pluskal_enamine_5010_B11_id
SPMCERTYCDXUCE-UHFFFAOYSA-N	SPMCERTYCDXUCE	Cc1c(C(=O)N2CCCC2c2cnccc2)cn[nH]1	Cc1c(C(=O)N2CCCC2c2cnccc2)cn[nH]1	AKOS013316319	['AKOS013316319', 'Z1185262393', '(5-methyl-1H-pyrazol-4-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone', '3-[1-(5-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]pyridine', 'AKOS013316319', '3-[1-(5-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]pyridine', None]	256.132411	1.92629	both	enamdisc	pluskal_enamine_5010_B11_id
MORUENGECINXIM-UHFFFAOYSA-N	MORUENGECINXIM	C=C1CC(C)(C(=O)Nc2nc3ncc(Br)cc3cc2)C1	C=C1CC(C)(C(=O)Nc2nc3ncc(Br)cc3cc2)C1	N-(6-bromo-1,8-naphthyridin-2-yl)-1-methyl-3-methylidenecyclobutane-1-carboxamide	['N-(6-bromo-1,8-naphthyridin-2-yl)-1-methyl-3-methylidenecyclobutane-1-carboxamide']	331.032024	2.878070000000001	positive	enamdisc	pluskal_enamine_5010_B11_id
MHQGWIFBIDFWLI-UHFFFAOYSA-N	MHQGWIFBIDFWLI	CC(C)c1cc(C(=O)N2CC3CC2C3c2c(C(N)=O)nco2)cc(=O)[nH]1	CC(C)c1cc(C(=O)N2CC3CC2C3c2c(C(N)=O)nco2)cc(=O)[nH]1	Z3416859106	['Z3416859106', '5-{2-[2-hydroxy-6-(propan-2-yl)pyridine-4-carbonyl]-2-azabicyclo[2.1.1]hexan-5-yl}-1,3-oxazole-4-carboxamide', 'Z3416859106', '5-{2-[2-hydroxy-6-(propan-2-yl)pyridine-4-carbonyl]-2-azabicyclo[2.1.1]hexan-5-yl}-1,3-oxazole-4-carboxamide', None]	356.148455	1.89435	both	enamdisc	pluskal_enamine_5010_B11_id
ZRWGEPONVWMNBO-UHFFFAOYSA-N	ZRWGEPONVWMNBO	CCc1cc(C(=O)Nc2n[nH]c(C3CCCC3)c2)ncc1	CCc1cc(C(=O)Nc2n[nH]c(C3CCCC3)c2)ncc1	AKOS033450766	['AKOS033450766', 'Z1591250984', 'N-(5-cyclopentyl-1H-pyrazol-3-yl)-4-ethylpyridine-2-carboxamide', 'AKOS033450766', 'N-(5-cyclopentyl-1H-pyrazol-3-yl)-4-ethylpyridine-2-carboxamide', None]	284.163711	2.732260000000001	positive	enamdisc	pluskal_enamine_5010_B12_id
GSRLKLKDEXVZCB-UHFFFAOYSA-N	GSRLKLKDEXVZCB	O=C(CC1OCCc2ccccc21)NS(=O)(=O)Cc1c(F)c(F)ccc1	O=C(CC1OCCc2ccccc21)NS(=O)(=O)Cc1c(F)c(F)ccc1	Z2444086950	['Z2444086950', 'N-[(2,3-difluorophenyl)methanesulfonyl]-2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetamide', 'Z2444086950', 'N-[(2,3-difluorophenyl)methanesulfonyl]-2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetamide', None]	381.084635	2.4507700000000003	negative	enamdisc	pluskal_enamine_5010_B12_id
GMKQNLHCANAFFC-UHFFFAOYSA-N	GMKQNLHCANAFFC	Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1	Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1	AKOS026960278	['AKOS026960278', 'Z928645332', '3-{[4-(3,5-dimethyl-1,2-oxazole-4-amido)phenyl]formamido}propanoic acid', 'AKOS026960278', '3-{[4-(3,5-dimethyl-1,2-oxazole-4-amido)phenyl]formamido}propanoic acid', None]	331.116821	1.14879	both	enamdisc	pluskal_enamine_5010_B12_id
OVVCVFKOQOJZFQ-UHFFFAOYSA-N	OVVCVFKOQOJZFQ	O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1	O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1	Z1335755435	['Z1335755435', 'N-(1-benzyl-2-oxopyrrolidin-3-yl)-4-cyclopropyl-3-oxopiperazine-1-carboxamide', 'Z1335755435', 'N-(1-benzyl-2-oxopyrrolidin-3-yl)-4-cyclopropyl-3-oxopiperazine-1-carboxamide', None]	356.184841	0.7489899999999998	positive	enamdisc	pluskal_enamine_5010_B12_id
YRNIMLBKEXXOGM-CYBMUJFWSA-N	YRNIMLBKEXXOGM	NC1CCN(C(=O)c2ccc(-c3c[nH]nc3)cc2)C1	N[C@@H]1CCN(C(=O)c2ccc(-c3c[nH]nc3)cc2)C1	(3R)-1-[4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-amine	['(3R)-1-[4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-amine']	256.132411	0.8151699999999993	positive	enamdisc	pluskal_enamine_5010_B12_id
YFCDFXBGTDIONP-UHFFFAOYSA-N	YFCDFXBGTDIONP	CCCc1cc(C(=O)NCC(c2cc(F)ccc2)N(C)C)n[nH]1	CCCc1cc(C(=O)NCC(c2cc(F)ccc2)N(C)C)n[nH]1	Z375231242	['Z375231242', 'N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide', 'Z375231242', 'N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide', None]	318.18559	2.36987	both	enamdisc	pluskal_enamine_5010_B12_id
WUBXBUWVHIGIGM-UHFFFAOYSA-N	WUBXBUWVHIGIGM	COc1c(OC)cc2CCN(C(C(=O)O)c3cnccc3)CCc2c1	COc1c(OC)cc2CCN(C(C(=O)O)c3cnccc3)CCc2c1	Z2482937252	['Z2482937252', '2-(7,8-Dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridin-3-ylacetic acid', '2-(7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-(pyridin-3-yl)acetic acid', 'Z2482937252', '2-(7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-(pyridin-3-yl)acetic acid', None]	342.157957	1.2363499999999996	positive	enamdisc	pluskal_enamine_5010_B12_id
VAHCSXXLWDBYPN-UHFFFAOYSA-N	VAHCSXXLWDBYPN	O=C1CC(C(=O)N2CCC(Cc3ccc(F)cc3)C2)CCN1	O=C1CC(C(=O)N2CCC(Cc3ccc(F)cc3)C2)CCN1	AKOS033327947	['AKOS033327947', 'Z1420406151', '4-{3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}piperidin-2-one', 'AKOS033327947', '4-{3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}piperidin-2-one', None]	304.158706	1.68819	positive	enamdisc	pluskal_enamine_5010_B12_id
KQWFRCBDBDBAMG-UHFFFAOYSA-N	KQWFRCBDBDBAMG	OC1(CNc2ncncc2Br)CCC1	OC1(CNc2ncncc2Br)CCC1	1-{[(5-bromopyrimidin-4-yl)amino]methyl}cyclobutan-1-ol	['1-{[(5-bromopyrimidin-4-yl)amino]methyl}cyclobutan-1-ol']	257.016374	1.1853899999999995	positive	enamdisc	pluskal_enamine_5010_B13_id
FHFBRASSNBQIOP-UHFFFAOYSA-N	FHFBRASSNBQIOP	COCCn1cc(S(=O)(=O)Nc2c(F)ccc(C)c2C(=O)O)cn1	COCCn1cc(S(=O)(=O)Nc2c(F)ccc(C)c2C(=O)O)cn1	3-fluoro-2-[1-(2-methoxyethyl)-1H-pyrazole-4-sulfonamido]-6-methylbenzoic acid	['3-fluoro-2-[1-(2-methoxyethyl)-1H-pyrazole-4-sulfonamido]-6-methylbenzoic acid']	357.07947	0.8779799999999998	both	enamdisc	pluskal_enamine_5010_B13_id
SNHCUJCZUSSJKD-CVEARBPZSA-N	SNHCUJCZUSSJKD	COc1cc2c(cc1)[nH]cc2CC(=O)N1CCC2C(C1)NC(=O)N2C	COc1cc2c(cc1)[nH]cc2CC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C	AKOS034807055	['AKOS034807055', '(3aR,7aS)-5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-1-methyl-octahydro-1H-imidazo[4,5-c]pyridin-2-one', 'AKOS034807055', '(3aR,7aS)-5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-1-methyl-octahydro-1H-imidazo[4,5-c]pyridin-2-one', None]	342.169191	0.397960000000001	both	enamdisc	pluskal_enamine_5010_B13_id
CWHLTSMQHLMNDY-IUCAKERBSA-N	CWHLTSMQHLMNDY	CCNC(=O)CN1CC(C(F)(F)F)C(S(=O)(=O)N(C)C)C1	CCNC(=O)CN1C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C1	Z3268556578	['Z3268556578', 'rac-2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide', 'Z3268556578', 'rac-2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide', None]	331.117747	-0.1233999999999988	positive	enamdisc	pluskal_enamine_5010_B13_id
FWQQSDJHTGWYAL-UHFFFAOYSA-N	FWQQSDJHTGWYAL	O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O	O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O	N-(benzyloxy)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide	['N-(benzyloxy)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide']	285.111341	2.24466	both	enamdisc	pluskal_enamine_5010_B13_id
CSZMHTPYSVLYKM-UHFFFAOYSA-N	CSZMHTPYSVLYKM	CCS(=O)(=O)c1c(NC(=O)NC2CCCn3nc(C)nc23)ccc(F)c1	CCS(=O)(=O)c1c(NC(=O)NC2CCCn3nc(C)nc23)ccc(F)c1	AKOS033534069	['AKOS033534069', 'Z1677819237', '1-(2-Ethylsulfonyl-4-fluorophenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea', '1-[2-(ethanesulfonyl)-4-fluorophenyl]-3-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea', 'AKOS033534069', '1-[2-(ethanesulfonyl)-4-fluorophenyl]-3-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea', None]	381.127089	1.5777799999999993	both	enamdisc	pluskal_enamine_5010_B13_id
QIWUMBCJMZWYIF-UHFFFAOYSA-N	QIWUMBCJMZWYIF	Cc1c(O)ccc(C(=O)N2CCN(C3CCOCC3)CC2)c1	Cc1c(O)ccc(C(=O)N2CCN(C3CCOCC3)CC2)c1	2-methyl-4-[4-(oxan-4-yl)piperazine-1-carbonyl]phenol	['2-methyl-4-[4-(oxan-4-yl)piperazine-1-carbonyl]phenol']	304.178693	1.0655899999999998	positive	enamdisc	pluskal_enamine_5010_B13_id
KJUORNFTLCYVCP-UHFFFAOYSA-N	KJUORNFTLCYVCP	O=C(O)C1(O)CCCN(S(=O)(=O)c2ccccc2Cl)C1	O=C(O)C1(O)CCCN(S(=O)(=O)c2ccccc2Cl)C1	Z3293216481	['Z3293216481', '1-(2-chlorobenzenesulfonyl)-3-hydroxypiperidine-3-carboxylic acid', 'Z3293216481', '1-(2-chlorobenzenesulfonyl)-3-hydroxypiperidine-3-carboxylic acid', None]	319.028121	0.83219	negative	enamdisc	pluskal_enamine_5010_B13_id
LGHRZXVRZNEOQG-UHFFFAOYSA-N	LGHRZXVRZNEOQG	CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1	CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1	Z1861982385	['Z1861982385', '3-[1-(2-chloro-5-hydroxyphenyl)-N-methylformamido]propanoic acid', 'Z1861982385', '3-[1-(2-chloro-5-hydroxyphenyl)-N-methylformamido]propanoic acid', None]	257.045486	1.07518	both	enamdisc	pluskal_enamine_5010_B14_id
KVIQXMUCOQLKSI-UHFFFAOYSA-N	KVIQXMUCOQLKSI	O=C(NC1CCN(CC2CC2)CC1)c1nn(-c2ccc(F)cc2)cc1	O=C(NC1CCN(CC2CC2)CC1)c1nn(-c2ccc(F)cc2)cc1	Z757135888	['Z757135888', 'N-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxamide', 'Z757135888', 'N-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxamide', None]	342.18559	2.3708800000000005	positive	enamdisc	pluskal_enamine_5010_B14_id
SFMGKDQSHXXFIV-PSASIEDQSA-N	SFMGKDQSHXXFIV	FC(F)C1Oc2ccccc2CC1c1nc(-c2ncn[nH]2)no1	FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1	AKOS034824328	['AKOS034824328', 'rac-5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]-3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole', 'AKOS034824328', 'rac-5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]-3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole', None]	319.088081	1.2552499999999995	both	enamdisc	pluskal_enamine_5010_B14_id
PIPYTRCOWXWDIK-UHFFFAOYSA-N	PIPYTRCOWXWDIK	CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O	CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O	Z748610126	['Z748610126', '3-(cyanomethyl)-N-[1-(2-methanesulfonamidophenyl)ethyl]benzamide', 'Z748610126', '3-(cyanomethyl)-N-[1-(2-methanesulfonamidophenyl)ethyl]benzamide', None]	357.114712	2.07044	both	enamdisc	pluskal_enamine_5010_B14_id
IIHDXYJMHPTYFU-UHFFFAOYSA-N	IIHDXYJMHPTYFU	CC(NC(=O)c1cn2ccccc2n1)c1c(N2CCN(C)CC2)ccc(F)c1	CC(NC(=O)c1cn2ccccc2n1)c1c(N2CCN(C)CC2)ccc(F)c1	Z993372096	['Z993372096', 'N-{1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide', 'Z993372096', 'N-{1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide', None]	381.196489	2.01196	positive	enamdisc	pluskal_enamine_5010_B14_id
DBDJOLVLVDWWMT-UONOGXRCSA-N	DBDJOLVLVDWWMT	CN(C)C(=O)C1CCC(C2CCN(c3ncccn3)CC2)O1	CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ncccn3)CC2)O1	Z2761999013	['Z2761999013', '(2R,5S)-N,N-dimethyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]oxolane-2-carboxamide', 'Z2761999013', '(2R,5S)-N,N-dimethyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]oxolane-2-carboxamide', None]	304.189926	0.94819	positive	enamdisc	pluskal_enamine_5010_B14_id
XYCXGEPZTCWLCB-UHFFFAOYSA-N	XYCXGEPZTCWLCB	Cc1cc(NC(=O)N2CCC(c3ccccc3C)C2)no1	Cc1cc(NC(=O)N2CCC(c3ccccc3C)C2)no1	AKOS034781700	['AKOS034781700', 'Z992456286', 'N-(5-methyl-1,2-oxazol-3-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide', 'AKOS034781700', 'N-(5-methyl-1,2-oxazol-3-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide', None]	285.147727	2.7681000000000013	positive	enamdisc	pluskal_enamine_5010_B14_id
QLOQHZYDATVMPN-UHFFFAOYSA-N	QLOQHZYDATVMPN	CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1	CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1	Z2027112671	['Z2027112671', '5-[1-(2-tert-butylsulfonylacetyl)piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one', '5-{1-[2-(2-methylpropane-2-sulfonyl)acetyl]piperidin-3-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one', 'Z2027112671', '5-{1-[2-(2-methylpropane-2-sulfonyl)acetyl]piperidin-3-yl}-2,3-dihydro-1,3,4-oxadiazol-2-one', None]	331.120192	1.12738	both	enamdisc	pluskal_enamine_5010_B14_id
IYBWKNMLYQWCMH-UHFFFAOYSA-N	IYBWKNMLYQWCMH	Cc1nn(C)c2c1cc(NC(=O)N1CCOC3(CCOC3)C1)cn2	Cc1nn(C)c2c1cc(NC(=O)N1CCOC3(CCOC3)C1)cn2	Z1709012710	['Z1709012710', 'N-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxamide', 'Z1709012710', 'N-{1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxamide', None]	331.16444	0.4361799999999995	both	enamdisc	pluskal_enamine_5010_B15_id
SEQAOMSLKBMOIU-JTQLQIEISA-N	SEQAOMSLKBMOIU	Cc1nn(C)c(-n2ccnc2C)c1C(=O)NC(C)CN(C)C	Cc1nn(C)c(-n2ccnc2C)c1C(=O)N[C@@H](C)CN(C)C	N-[(2S)-1-(dimethylamino)propan-2-yl]-1,3-dimethyl-5-(2-methyl-1H-imidazol-1-yl)-1H-pyrazole-4-carboxamide	['N-[(2S)-1-(dimethylamino)propan-2-yl]-1,3-dimethyl-5-(2-methyl-1H-imidazol-1-yl)-1H-pyrazole-4-carboxamide']	304.201159	0.5484000000000011	positive	enamdisc	pluskal_enamine_5010_B15_id
KGGDEUXGHGTMID-UHFFFAOYSA-N	KGGDEUXGHGTMID	Cc1cnc(N2CCC(C(=O)N3CCN(C4CC4)C(=O)C3)CC2)cc1	Cc1cnc(N2CCC(C(=O)N3CCN(C4CC4)C(=O)C3)CC2)cc1	Z1334657449	['Z1334657449', '1-cyclopropyl-4-[1-(5-methylpyridin-2-yl)piperidine-4-carbonyl]piperazin-2-one', 'Z1334657449', '1-cyclopropyl-4-[1-(5-methylpyridin-2-yl)piperidine-4-carbonyl]piperazin-2-one', None]	342.205576	1.0042999999999995	positive	enamdisc	pluskal_enamine_5010_B15_id
QTSMYAMNWJSCAO-UHFFFAOYSA-N	QTSMYAMNWJSCAO	Cc1c2ncccc2c(S(=O)(=O)N(C)C2CCNC2=O)cc1	Cc1c2ncccc2c(S(=O)(=O)N(C)C2CCNC2=O)cc1	N,8-dimethyl-N-(2-oxopyrrolidin-3-yl)quinoline-5-sulfonamide	['N,8-dimethyl-N-(2-oxopyrrolidin-3-yl)quinoline-5-sulfonamide']	319.099062	0.46108	positive	enamdisc	pluskal_enamine_5010_B15_id
HWLRSAPGCGOQAL-UHFFFAOYSA-N	HWLRSAPGCGOQAL	O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1	O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1	Z1102052828	['Z1102052828', 'N-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)-1-phenyl-1H-pyrazole-4-sulfonamide', 'Z1102052828', 'N-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)-1-phenyl-1H-pyrazole-4-sulfonamide', None]	382.109961	1.8339499999999995	both	enamdisc	pluskal_enamine_5010_B15_id
VJUIGSIYUKMHPY-UHFFFAOYSA-N	VJUIGSIYUKMHPY	COC(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1	COC(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1	Z736715088	['Z736715088', '2-chloro-5-(2-methoxypropanamido)benzoic acid', 'Z736715088', '2-chloro-5-(2-methoxypropanamido)benzoic acid', None]	257.045486	1.57628	negative	enamdisc	pluskal_enamine_5010_B15_id
LXKWMCRZZXTIDD-UHFFFAOYSA-N	LXKWMCRZZXTIDD	O=C(NCc1csc(-c2ccccc2)n1)NC1CCCC2OCCC12	O=C(NCc1csc(-c2ccccc2)n1)NC1CCCC2OCCC12	1-(octahydro-1-benzofuran-4-yl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea	['1-(octahydro-1-benzofuran-4-yl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea']	357.151098	3.132170000000002	both	enamdisc	pluskal_enamine_5010_B15_id
UFHUJBDIXBVTQM-LBPRGKRZSA-N	UFHUJBDIXBVTQM	CCn1cc(NC(=O)NC(C)c2ccccc2)ccc1=O	CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O	3-(1-ethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-[(1S)-1-phenylethyl]urea	['3-(1-ethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-[(1S)-1-phenylethyl]urea']	285.147727	3.2154700000000016	both	enamdisc	pluskal_enamine_5010_B15_id
WCSUQOWZKRJBPH-UHFFFAOYSA-N	WCSUQOWZKRJBPH	Cn1ccnc1C1(CNC(=O)c2ncc(-c3n[nH]nn3)cc2)NC(=O)NC1=O	Cn1ccnc1C1(CNC(=O)c2ncc(-c3n[nH]nn3)cc2)NC(=O)NC1=O	AKOS034128672	['AKOS034128672', 'Z3024745492', 'N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide', 'N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide', 'AKOS034128672', 'N-{[4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide', None]	382.125034	-2.029539999999997	both	enamdisc	pluskal_enamine_5010_B16_id
XWXGVZAMOQIXDW-LBPRGKRZSA-N	XWXGVZAMOQIXDW	CC(O)CN1CCN(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1	C[C@H](O)CN1CCN(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1	Z2052515188	['Z2052515188', '4-[(2S)-2-hydroxypropyl]-N-[4-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide', '4-[(2S)-2-hydroxypropyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide', 'Z2052515188', '4-[(2S)-2-hydroxypropyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide', None]	331.175673	-0.3780199999999993	both	enamdisc	pluskal_enamine_5010_B16_id
HNUQALLNFRGLLL-UHFFFAOYSA-N	HNUQALLNFRGLLL	Cn1ncc(CNc2nccn3nc(C(C)(C)C)cc23)n1	Cn1ncc(CNc2nccn3nc(C(C)(C)C)cc23)n1	2-tert-butyl-N-[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine	['2-tert-butyl-N-[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine']	285.170194	1.0631599999999992	both	enamdisc	pluskal_enamine_5010_B16_id
BJCKJQBTLHWNIN-UHFFFAOYSA-N	BJCKJQBTLHWNIN	CCC(C)n1nc(NC(=O)Nc2c(C)n(C)nc2C)cc1C	CCC(C)n1nc(NC(=O)Nc2c(C)n(C)nc2C)cc1C	Z1595802511	['Z1595802511', '3-[1-(butan-2-yl)-5-methyl-1H-pyrazol-3-yl]-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea', 'Z1595802511', '3-[1-(butan-2-yl)-5-methyl-1H-pyrazol-3-yl]-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea', None]	304.201159	2.23151	positive	enamdisc	pluskal_enamine_5010_B16_id
JQFIMZJHEPGAKN-UHFFFAOYSA-N	JQFIMZJHEPGAKN	COc1cccc2c1CCCC(NC(=O)NCCc1cn(C)nc1)C2	COc1cccc2c1CCCC(NC(=O)NCCc1cn(C)nc1)C2	1-{1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl}-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea	['1-{1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl}-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea']	342.205576	1.5914599999999997	both	enamdisc	pluskal_enamine_5010_B16_id
SCQJYOGKNMJRCB-UHFFFAOYSA-N	SCQJYOGKNMJRCB	NC(=O)C1CCN(C(=O)c2cc3c(cc2)[nH]cc3)C1	NC(=O)C1CCN(C(=O)c2cc3c(cc2)[nH]cc3)C1	AKOS033114838	"['AKOS033114838' 'Z1151607406'
 '1-(1H-indole-5-carbonyl)pyrrolidine-3-carboxamide']"	257.116427	0.6321699999999995	both	enamdisc	pluskal_enamine_5010_B16_id
RROGOMRSKVHBSO-UHFFFAOYSA-N	RROGOMRSKVHBSO	O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O	O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O	AKOS034414501	['AKOS034414501', 'Z506939576', '1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea', '3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}urea', 'AKOS034414501', '3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}urea', None]	357.166412	1.71868	both	enamdisc	pluskal_enamine_5010_B16_id
BQSFQPJSZFITGG-UHFFFAOYSA-N	BQSFQPJSZFITGG	Cc1c[nH]c(=O)n1-c1ccc(-c2nc(-c3cnccc3)no2)cc1	Cc1c[nH]c(=O)n1-c1ccc(-c2nc(-c3cnccc3)no2)cc1	Z1169949370	['Z1169949370', '5-methyl-1-{4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-2,3-dihydro-1H-imidazol-2-one', 'Z1169949370', '5-methyl-1-{4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-2,3-dihydro-1H-imidazol-2-one', None]	319.106925	2.4811500000000004	positive	enamdisc	pluskal_enamine_5010_B16_id
OGEWVOOCASTYIW-UHFFFAOYSA-N	OGEWVOOCASTYIW	O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21	O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21	AKOS020143086	['AKOS020143086', 'Z1463088191', 'N-{1-azabicyclo[2.2.2]octan-3-yl}-1,2,3,4-tetrahydroquinoline-4-carboxamide', 'AKOS020143086', 'N-{1-azabicyclo[2.2.2]octan-3-yl}-1,2,3,4-tetrahydroquinoline-4-carboxamide', None]	285.184112	1.3608799999999996	positive	enamdisc	pluskal_enamine_5010_B17_id
PJHHTRKVKQNRTM-UHFFFAOYSA-N	PJHHTRKVKQNRTM	Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCC1	Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCC1	AKOS005827910	"['AKOS005827910' 'Z415673294'
 'N-(cyclopentylmethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide']"	257.119798	1.2776099999999997	both	enamdisc	pluskal_enamine_5010_B17_id
JBGGVDWKFZYAQM-KBPBESRZSA-N	JBGGVDWKFZYAQM	COC1CC(CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1	CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1	Z2762263806	['Z2762263806', '1-(cyclopropylmethyl)-N-{[(2S,4S)-4-methoxy-1-(pyrimidin-4-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide', 'Z2762263806', '1-(cyclopropylmethyl)-N-{[(2S,4S)-4-methoxy-1-(pyrimidin-4-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide', None]	357.191323	0.0664800000000012	both	enamdisc	pluskal_enamine_5010_B17_id
OBLYUJKXIXZWOS-UHFFFAOYSA-N	OBLYUJKXIXZWOS	CC(C)OC1CN(C(=O)Nc2cn(C)cc(Br)c2=O)C1	CC(C)OC1CN(C(=O)Nc2cn(C)cc(Br)c2=O)C1	N-(5-bromo-1-methyl-4-oxo-1,4-dihydropyridin-3-yl)-3-(propan-2-yloxy)azetidine-1-carboxamide	['N-(5-bromo-1-methyl-4-oxo-1,4-dihydropyridin-3-yl)-3-(propan-2-yloxy)azetidine-1-carboxamide']	343.053154	2.30818	positive	enamdisc	pluskal_enamine_5010_B17_id
VBRGNOQSAAAJPH-UHFFFAOYSA-N	VBRGNOQSAAAJPH	O=C(c1cn(-c2cccc(C(F)(F)F)c2)nn1)N1CCOCC12CCOC2	O=C(c1cn(-c2cccc(C(F)(F)F)c2)nn1)N1CCOCC12CCOC2	Z1995559043	['Z1995559043', '6-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carbonyl}-2,9-dioxa-6-azaspiro[4.5]decane', 'Z1995559043', '6-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carbonyl}-2,9-dioxa-6-azaspiro[4.5]decane', None]	382.125275	1.6181699999999994	both	enamdisc	pluskal_enamine_5010_B17_id
MESYEFCGIBEFLT-UHFFFAOYSA-N	MESYEFCGIBEFLT	O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)c1cnncc1	O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)c1cnncc1	Z1603330199	['Z1603330199', '2-{N-[(4-chlorophenyl)methyl]-1-(pyridazin-4-yl)formamido}acetic acid', 'Z1603330199', '2-{N-[(4-chlorophenyl)methyl]-1-(pyridazin-4-yl)formamido}acetic acid', None]	305.056719	1.74758	both	enamdisc	pluskal_enamine_5010_B17_id
XMOQMVYJARYHRE-UHFFFAOYSA-N	XMOQMVYJARYHRE	O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1	O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1	Z1094883262	['Z1094883262', 'N-{pyrazolo[1,5-a]pyrimidin-7-yl}-4-[(1H-1,2,4-triazol-1-yl)methyl]benzamide', 'Z1094883262', 'N-{pyrazolo[1,5-a]pyrimidin-7-yl}-4-[(1H-1,2,4-triazol-1-yl)methyl]benzamide', None]	319.118158	0.91716	both	enamdisc	pluskal_enamine_5010_B17_id
NWVUJTUAAHEMGD-UHFFFAOYSA-N	NWVUJTUAAHEMGD	Cc1nccc(CNC(=O)NC(C)c2c(N(C)C)ccc(F)c2)n1	Cc1nccc(CNC(=O)NC(C)c2c(N(C)C)ccc(F)c2)n1	1-{1-[2-(dimethylamino)-5-fluorophenyl]ethyl}-3-[(2-methylpyrimidin-4-yl)methyl]urea	['1-{1-[2-(dimethylamino)-5-fluorophenyl]ethyl}-3-[(2-methylpyrimidin-4-yl)methyl]urea']	331.180839	2.00578	both	enamdisc	pluskal_enamine_5010_B17_id
JHDAGZLEICEOFS-UHFFFAOYSA-N	JHDAGZLEICEOFS	CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C	CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C	Z1738058796	['Z1738058796', '3-(1-ethyl-2-methyl-1H-imidazole-4-sulfonamido)-3-(thiophen-3-yl)propanoic acid', 'Z1738058796', '3-(1-ethyl-2-methyl-1H-imidazole-4-sulfonamido)-3-(thiophen-3-yl)propanoic acid', None]	343.066048	1.5497899999999998	both	enamdisc	pluskal_enamine_5010_B18_id
RJEIBZYMADWJAK-ARLHGKGLSA-N	RJEIBZYMADWJAK	Cc1c(C)c(N2CCC(NC(C)c3ccccc3F)C2)nc(C(N)=O)n1	Cc1c(C)c(N2CC[C@@H](NC(C)c3ccccc3F)C2)nc(C(N)=O)n1	4-[(3R)-3-{[1-(2-fluorophenyl)ethyl]amino}pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide	['4-[(3R)-3-{[1-(2-fluorophenyl)ethyl]amino}pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide']	357.196489	1.6614899999999997	positive	enamdisc	pluskal_enamine_5010_B18_id
KEPINWJIWSTTTL-UHFFFAOYSA-N	KEPINWJIWSTTTL	CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1	CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1	Z1022707794	['Z1022707794', '4-[2-(3-cyclopentylpropanamido)acetamido]-N-methylbenzamide', 'Z1022707794', '4-[2-(3-cyclopentylpropanamido)acetamido]-N-methylbenzamide', None]	331.189592	1.6359799999999989	both	enamdisc	pluskal_enamine_5010_B18_id
VYPHGRHSKNKBSA-UHFFFAOYSA-N	VYPHGRHSKNKBSA	CCC1(O)CN(C(=O)c2c(-c3ccccc3Cl)[nH]nc2)C1	CCC1(O)CN(C(=O)c2c(-c3ccccc3Cl)[nH]nc2)C1	Z2028201375	['Z2028201375', '1-[3-(2-chlorophenyl)-1H-pyrazole-4-carbonyl]-3-ethylazetidin-3-ol', 'Z2028201375', '1-[3-(2-chlorophenyl)-1H-pyrazole-4-carbonyl]-3-ethylazetidin-3-ol', None]	305.093104	1.89227	both	enamdisc	pluskal_enamine_5010_B18_id
SBYVXEHBKSQEES-UHFFFAOYSA-N	SBYVXEHBKSQEES	CCOC(=O)CN1CCCN(S(=O)(=O)c2cc3c(cc2)[nH]c(=O)[nH]3)CC1	CCOC(=O)CN1CCCN(S(=O)(=O)c2cc3c(cc2)[nH]c(=O)[nH]3)CC1	Z1003390860	['Z1003390860', 'ethyl 2-{4-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-1,4-diazepan-1-yl}acetate', 'Z1003390860', 'ethyl 2-{4-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-1,4-diazepan-1-yl}acetate', None]	382.131091	0.479160000000001	both	enamdisc	pluskal_enamine_5010_B18_id
RJARFLHVXVLQMD-UHFFFAOYSA-N	RJARFLHVXVLQMD	C=CCN(CC(=O)O)S(=O)(=O)c1cncc(OC)c1	C=CCN(CC(=O)O)S(=O)(=O)c1cncc(OC)c1	Z1983660708	['Z1983660708', '2-[N-(prop-2-en-1-yl)-5-methoxypyridine-3-sulfonamido]acetic acid', 'Z1983660708', '2-[N-(prop-2-en-1-yl)-5-methoxypyridine-3-sulfonamido]acetic acid', None]	286.062343	-0.21892	both	enamdisc	pluskal_enamine_5010_B18_id
VBSUKGDAFSLRSH-UHFFFAOYSA-N	VBSUKGDAFSLRSH	COCC1(C(=O)O)CCCN1C(=O)C1CCCO1	COCC1(C(=O)O)CCCN1C(=O)C1CCCO1	AKOS033891434	['AKOS033891434', '2-(methoxymethyl)-1-(oxolane-2-carbonyl)pyrrolidine-2-carboxylic acid', 'AKOS033891434', '2-(methoxymethyl)-1-(oxolane-2-carbonyl)pyrrolidine-2-carboxylic acid', None]	257.126323	0.2576	positive	enamdisc	pluskal_enamine_5010_B18_id
HTCDMDULQOKOGM-UHFFFAOYSA-N	HTCDMDULQOKOGM	Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1	Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1	Z2482927407	['Z2482927407', '2-(2-fluorophenyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetic acid', 'Z2482927407', '2-(2-fluorophenyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetic acid', None]	319.13322	2.35829	positive	enamdisc	pluskal_enamine_5010_B18_id
ZPCMHKIEZKUDEV-UHFFFAOYSA-N	ZPCMHKIEZKUDEV	CC(c1ccccc1)c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1	CC(c1ccccc1)c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1	Z2156287876	['Z2156287876', 'N-{4-[5-(1-phenylethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanesulfonamide', 'Z2156287876', 'N-{4-[5-(1-phenylethyl)-1,2,4-oxadiazol-3-yl]phenyl}methanesulfonamide', None]	343.099062	2.38985	negative	enamdisc	pluskal_enamine_5010_B19_id
DVYYZSVVKJISGC-UHFFFAOYSA-N	DVYYZSVVKJISGC	CCc1cc(C(=O)N(CC(=O)NC)CC2CCC2)cn(C)c1=O	CCc1cc(C(=O)N(CC(=O)NC)CC2CCC2)cn(C)c1=O	Z3772485746	['Z3772485746', '2-[N-(cyclobutylmethyl)-1-(5-ethyl-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]-N-methylacetamide', 'Z3772485746', '2-[N-(cyclobutylmethyl)-1-(5-ethyl-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]-N-methylacetamide', None]	319.189592	1.7264699999999995	both	enamdisc	pluskal_enamine_5010_B19_id
OUNDNRGYANHKCN-UHFFFAOYSA-N	OUNDNRGYANHKCN	COc1ccccc1C1(C(=O)N2CCN3C(=O)NCC3C2)CCCCC1	COc1ccccc1C1(C(=O)N2CCN3C(=O)NCC3C2)CCCCC1	Z2222767273	['Z2222767273', '7-[1-(2-methoxyphenyl)cyclohexanecarbonyl]-octahydroimidazo[1,5-a]pyrazin-3-one', 'Z2222767273', '7-[1-(2-methoxyphenyl)cyclohexanecarbonyl]-octahydroimidazo[1,5-a]pyrazin-3-one', None]	357.205242	1.6159799999999995	positive	enamdisc	pluskal_enamine_5010_B19_id
ZKKFYFATUSOSNW-UHFFFAOYSA-N	ZKKFYFATUSOSNW	Cc1nn(C)c(C)c1C(=O)NC(C(=O)O)c1ccccc1F	Cc1nn(C)c(C)c1C(=O)NC(C(=O)O)c1ccccc1F	AKOS033755562	['AKOS033755562', 'Z2068065054', '2-(2-Fluorophenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid', '2-(2-fluorophenyl)-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)formamido]acetic acid', 'AKOS033755562', '2-(2-fluorophenyl)-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)formamido]acetic acid', None]	305.11757	1.5128999999999997	both	enamdisc	pluskal_enamine_5010_B19_id
SUZVXMUGEXTLIF-UHFFFAOYSA-N	SUZVXMUGEXTLIF	COCCn1cc(CNC(=O)c2c(C)n(C3CCCC3)nc2)cn1	COCCn1cc(CNC(=O)c2c(C)n(C3CCCC3)nc2)cn1	Z2004093606	['Z2004093606', '1-cyclopentyl-N-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1H-pyrazole-4-carboxamide', 'Z2004093606', '1-cyclopentyl-N-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1H-pyrazole-4-carboxamide', None]	331.200825	1.91539	positive	enamdisc	pluskal_enamine_5010_B19_id
JMFMIOPWNGMXRK-UHFFFAOYSA-N	JMFMIOPWNGMXRK	CCC(C(=O)OC)C(=O)N1CCC(C)C(OC)C1	CCC(C(=O)OC)C(=O)N1CCC(C)C(OC)C1	Z1840981443	"['Z1840981443'
 'Methyl 2-(3-methoxy-4-methylpiperidine-1-carbonyl)butanoate']"	257.162708	1.069	positive	enamdisc	pluskal_enamine_5010_B19_id
RPMSADBCGRDRRX-UHFFFAOYSA-N	RPMSADBCGRDRRX	CC1(F)CCN(C(=O)C(=O)Nc2c(F)c(F)ccc2)C1	CC1(F)CCN(C(=O)C(=O)Nc2c(F)c(F)ccc2)C1	Z1555819354	['Z1555819354', 'N-(2,3-difluorophenyl)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoacetamide', 'Z1555819354', 'N-(2,3-difluorophenyl)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoacetamide', None]	286.092912	1.48319	missing	enamdisc	pluskal_enamine_5010_B19_id
VAUUBTIGJPAKNG-UHFFFAOYSA-N	VAUUBTIGJPAKNG	O=C(c1ccnn1C1CCCC1)N1CCN(c2c3sccc3ncn2)CC1	O=C(c1ccnn1C1CCCC1)N1CCN(c2c3sccc3ncn2)CC1	Z1439767113	['Z1439767113', '1-(1-cyclopentyl-1H-pyrazole-5-carbonyl)-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine', 'Z1439767113', '1-(1-cyclopentyl-1H-pyrazole-5-carbonyl)-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine', None]	382.15758	2.10156	positive	enamdisc	pluskal_enamine_5010_B19_id
ZWZCYTKSQSWYOS-UHFFFAOYSA-N	ZWZCYTKSQSWYOS	O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21	O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21	AKOS026762252	['AKOS026762252', 'Z1404667184', '2-[4-(3,4-dihydro-1H-2-benzopyran-1-carbonyl)morpholin-3-yl]acetic acid', 'AKOS026762252', '2-[4-(3,4-dihydro-1H-2-benzopyran-1-carbonyl)morpholin-3-yl]acetic acid', None]	305.126323	0.8930799999999999	both	enamdisc	pluskal_enamine_5010_B20_id
SGUNTBQILSABNF-UHFFFAOYSA-N	SGUNTBQILSABNF	COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC	COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC	Z771181982	['Z771181982', '1-[3-(2,3-dimethoxyphenyl)propanoyl]-7-phenyl-1,4-diazepan-5-one', 'Z771181982', '1-[3-(2,3-dimethoxyphenyl)propanoyl]-7-phenyl-1,4-diazepan-5-one', None]	382.189257	1.6919599999999992	positive	enamdisc	pluskal_enamine_5010_B20_id
JYFIPIQRESOPRW-UHFFFAOYSA-N	JYFIPIQRESOPRW	CC(C)(C)C(NC(=O)c1cc(C(F)F)c(F)cc1)c1noc(=O)[nH]1	CC(C)(C)C(NC(=O)c1cc(C(F)F)c(F)cc1)c1noc(=O)[nH]1	Z2960599809	['Z2960599809', '3-(difluoromethyl)-4-fluoro-N-[1-(5-hydroxy-1,2,4-oxadiazol-3-yl)-2,2-dimethylpropyl]benzamide', 'Z2960599809', '3-(difluoromethyl)-4-fluoro-N-[1-(5-hydroxy-1,2,4-oxadiazol-3-yl)-2,2-dimethylpropyl]benzamide', None]	343.114376	3.692560000000002	negative	enamdisc	pluskal_enamine_5010_B20_id
HTKZGXZSYXBCFV-UHFFFAOYSA-N	HTKZGXZSYXBCFV	Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1	Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1	Z1687476652	['Z1687476652', '3-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2,5-dimethylpyrazine', 'Z1687476652', '3-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2,5-dimethylpyrazine', None]	257.164046	1.6558	both	enamdisc	pluskal_enamine_5010_B20_id
WYYTZBKYFCOBRQ-UHFFFAOYSA-N	WYYTZBKYFCOBRQ	COCCn1ccc(NC(=O)N(C)C2CCCN(c3ccccc3)C2)n1	COCCn1ccc(NC(=O)N(C)C2CCCN(c3ccccc3)C2)n1	AKOS033183983	['AKOS033183983', 'Z1236322105', '3-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-1-methyl-1-(1-phenylpiperidin-3-yl)urea', 'AKOS033183983', '3-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-1-methyl-1-(1-phenylpiperidin-3-yl)urea', None]	357.216475	1.90098	positive	enamdisc	pluskal_enamine_5010_B20_id
MZYZQPPAUHAHER-UHFFFAOYSA-N	MZYZQPPAUHAHER	CCc1n[nH]c(=O)c(CNC(=O)C2CC23CCOCC3)c1CC	CCc1n[nH]c(=O)c(CNC(=O)C2CC23CCOCC3)c1CC	Z1467121124	['Z1467121124', 'N-[(5,6-diethyl-3-oxo-2,3-dihydropyridazin-4-yl)methyl]-6-oxaspiro[2.5]octane-1-carboxamide', 'Z1467121124', 'N-[(5,6-diethyl-3-oxo-2,3-dihydropyridazin-4-yl)methyl]-6-oxaspiro[2.5]octane-1-carboxamide', None]	319.189592	2.0633599999999994	positive	enamdisc	pluskal_enamine_5010_B20_id
VVHFAAYLNJVTPF-UHFFFAOYSA-N	VVHFAAYLNJVTPF	Cc1cc2c(cc1)oc(C(=O)NC1CCC(=O)NC1=O)c2	Cc1cc2c(cc1)oc(C(=O)NC1CCC(=O)NC1=O)c2	AKOS015311791	"['AKOS015311791' 'Z1269641158'
 'N-(2,6-dioxopiperidin-3-yl)-5-methyl-1-benzofuran-2-carboxamide']"	286.095357	0.7383799999999997	both	enamdisc	pluskal_enamine_5010_B20_id
VJNOFUDPMBRBPJ-UHFFFAOYSA-N	VJNOFUDPMBRBPJ	CCCN1CCC(CNC(=O)NC(C)C2COc3ccccc32)C1	CCCN1CCC(CNC(=O)NC(C)C2COc3ccccc32)C1	Z1514409348	['Z1514409348', '1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea', 'Z1514409348', '1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea', None]	331.225977	2.06508	both	enamdisc	pluskal_enamine_5010_B20_id
QDJITEVXNSYITO-UHFFFAOYSA-N	QDJITEVXNSYITO	O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1	O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1	Z1124551217	['Z1124551217', '1,1-dioxo-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1lambda6-thiomorpholine-4-carboxamide', 'Z1124551217', '1,1-dioxo-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1lambda6-thiomorpholine-4-carboxamide', None]	343.117747	0.3106000000000002	both	enamdisc	pluskal_enamine_5010_B21_id
CGPMPIOEGMZQIC-UHFFFAOYSA-N	CGPMPIOEGMZQIC	Cn1cc(N2CCN(C(=O)C3CC4CCCC(C3)C4N)CC2)cn1	Cn1cc(N2CCN(C(=O)C3CC4CCCC(C3)C4N)CC2)cn1	3-[4-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-amine	['3-[4-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-amine']	331.237211	0.8416900000000008	positive	enamdisc	pluskal_enamine_5010_B21_id
VFFJSCLJTRSACZ-UHFFFAOYSA-N	VFFJSCLJTRSACZ	CCc1n[nH]c(CNC(=O)NC2CCN(C3CCCC3)CC2)c1	CCc1n[nH]c(CNC(=O)NC2CCN(C3CCCC3)CC2)c1	Z1339506158	['Z1339506158', '1-(1-cyclopentylpiperidin-4-yl)-3-[(3-ethyl-1H-pyrazol-5-yl)methyl]urea', 'Z1339506158', '1-(1-cyclopentylpiperidin-4-yl)-3-[(3-ethyl-1H-pyrazol-5-yl)methyl]urea', None]	319.237211	2.06888	both	enamdisc	pluskal_enamine_5010_B21_id
MMOFLOPYWLHIJJ-UHFFFAOYSA-N	MMOFLOPYWLHIJJ	NC1CCCN(c2cc(Cl)c(Cl)cc2)C1=O	NC1CCCN(c2cc(Cl)c(Cl)cc2)C1=O	3-amino-1-(3,4-dichlorophenyl)piperidin-2-one	"['3-amino-1-(3,4-dichlorophenyl)piperidin-2-one' '1341323-06-5'
 'starbld0009952' 'AKOS013558906' 'EN300-1698914' 'Z1209416899']"	258.032668	2.06689	missing	enamdisc	pluskal_enamine_5010_B21_id
IJYJPBRSMASDKE-UHFFFAOYSA-N	IJYJPBRSMASDKE	O=C1CCc2cc(C(=O)N3CCOc4c(C3)c(F)ccc4)c(F)cc2N1	O=C1CCc2cc(C(=O)N3CCOc4c(C3)c(F)ccc4)c(F)cc2N1	7-fluoro-6-(6-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one	['7-fluoro-6-(6-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one']	358.112899	1.87715	positive	enamdisc	pluskal_enamine_5010_B21_id
RYTJCYXGZSFGMX-RNCFNFMXSA-N	RYTJCYXGZSFGMX	COC(=O)C1(CNC(=O)CC(C)(C)C)CC1S(C)(=O)=O	COC(=O)[C@]1(CNC(=O)CC(C)(C)C)C[C@H]1S(C)(=O)=O	rac-methyl (1R,2R)-1-[(3,3-dimethylbutanamido)methyl]-2-methanesulfonylcyclopropane-1-carboxylate	['rac-methyl (1R,2R)-1-[(3,3-dimethylbutanamido)methyl]-2-methanesulfonylcyclopropane-1-carboxylate']	305.129694	0.5150999999999997	both	enamdisc	pluskal_enamine_5010_B21_id
IZACYFBNJHLAAW-IAGOWNOFSA-N	IZACYFBNJHLAAW	COc1c(C#N)cc(CNCC2CC(O)CN2c2cc(N(C)C)ncn2)cc1	COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1	Z3685983610	['Z3685983610', '5-[({[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl}amino)methyl]-2-methoxybenzonitrile', 'Z3685983610', '5-[({[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl}amino)methyl]-2-methoxybenzonitrile', None]	382.211724	-0.1807699999999987	both	enamdisc	pluskal_enamine_5010_B21_id
UXJRUIMFVQUVHS-UHFFFAOYSA-N	UXJRUIMFVQUVHS	Cn1cc(C(=O)Nc2n[nH]c(-c3ccccc3F)n2)cn1	Cn1cc(C(=O)Nc2n[nH]c(-c3ccccc3F)n2)cn1	Z1095040136	['Z1095040136', 'N-(3-(2-Fluorophenyl)-1H-1,2,4-triazol-5-yl)-1-methyl-1H-pyrazole-4-carboxamide', '2419655-13-1', 'N-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrazole-4-carboxamide', 'Z1095040136', 'N-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrazole-4-carboxamide', None]	286.097837	0.78126	positive	enamdisc	pluskal_enamine_5010_B21_id
WXQPTLFCUZSMNH-UHFFFAOYSA-N	WXQPTLFCUZSMNH	COC(C)(C)C(=O)NCc1nc(C(=O)O)cs1	COC(C)(C)C(=O)NCc1nc(C(=O)O)cs1	AKOS026133219	['AKOS026133219', 'Z1603546058', '2-[(2-methoxy-2-methylpropanamido)methyl]-1,3-thiazole-4-carboxylic acid', 'AKOS026133219', '2-[(2-methoxy-2-methylpropanamido)methyl]-1,3-thiazole-4-carboxylic acid', None]	258.067428	0.7730800000000002	positive	enamdisc	pluskal_enamine_5010_B22_id
KDNRVEFDGDXJFW-UHFFFAOYSA-N	KDNRVEFDGDXJFW	O=C(Cc1ncc(Cl)cc1)Nc1c(F)ccc(N2CCCS2(=O)=O)c1	O=C(Cc1ncc(Cl)cc1)Nc1c(F)ccc(N2CCCS2(=O)=O)c1	Z2032616702	['Z2032616702', '2-(5-chloropyridin-2-yl)-N-[5-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)-2-fluorophenyl]acetamide', 'Z2032616702', '2-(5-chloropyridin-2-yl)-N-[5-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)-2-fluorophenyl]acetamide', None]	383.050668	1.77927	negative	enamdisc	pluskal_enamine_5010_B22_id
TYKHYCYMLWYMAC-UHFFFAOYSA-N	TYKHYCYMLWYMAC	CCn1nncc1C(=O)N1CCc2c1ccc(Br)c2	CCn1nncc1C(=O)N1CCc2c1ccc(Br)c2	Z2219104266	['Z2219104266', '5-bromo-1-(1-ethyl-1H-1,2,3-triazole-5-carbonyl)-2,3-dihydro-1H-indole', 'Z2219104266', '5-bromo-1-(1-ethyl-1H-1,2,3-triazole-5-carbonyl)-2,3-dihydro-1H-indole', None]	320.027273	1.77337	positive	enamdisc	pluskal_enamine_5010_B22_id
RJKWZCMKYFZYFB-UHFFFAOYSA-N	RJKWZCMKYFZYFB	Cn1c(=O)[nH]c2c1cc(-c1cc(C(=O)NC3(C(F)F)CC3)ccc1)cn2	Cn1c(=O)[nH]c2c1cc(-c1cc(C(=O)NC3(C(F)F)CC3)ccc1)cn2	N-[1-(difluoromethyl)cyclopropyl]-3-{1-methyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-6-yl}benzamide	['N-[1-(difluoromethyl)cyclopropyl]-3-{1-methyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-6-yl}benzamide']	358.124132	2.49284	both	enamdisc	pluskal_enamine_5010_B22_id
LYAAIZYGKXBTJH-UHFFFAOYSA-N	LYAAIZYGKXBTJH	CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C	CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C	Z1796549798	['Z1796549798', '4-methyl-3-{[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonyl}thiophene-2-carboxylic acid', 'Z1796549798', '4-methyl-3-{[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonyl}thiophene-2-carboxylic acid', None]	332.050064	0.4363899999999995	both	enamdisc	pluskal_enamine_5010_B22_id
DRGYXQDSRUCSMU-UHFFFAOYSA-N	DRGYXQDSRUCSMU	O=C(CC1CCCC(=O)N1)Nc1cnc(Oc2ccccc2F)cc1	O=C(CC1CCCC(=O)N1)Nc1cnc(Oc2ccccc2F)cc1	Z2149915631	['Z2149915631', 'N-[6-(2-fluorophenoxy)pyridin-3-yl]-2-(6-oxopiperidin-2-yl)acetamide', 'Z2149915631', 'N-[6-(2-fluorophenoxy)pyridin-3-yl]-2-(6-oxopiperidin-2-yl)acetamide', None]	343.13322	1.7048699999999994	both	enamdisc	pluskal_enamine_5010_B22_id
ASFUSCLHUZTMGK-UHFFFAOYSA-N	ASFUSCLHUZTMGK	Cn1nnc(NC(=O)NCC2CC(c3ccccc3)C2)n1	Cn1nnc(NC(=O)NCC2CC(c3ccccc3)C2)n1	Z2953252359	['Z2953252359', '1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-3-[(3-phenylcyclobutyl)methyl]urea', 'Z2953252359', '1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-3-[(3-phenylcyclobutyl)methyl]urea', None]	286.154209	1.0900799999999995	positive	enamdisc	pluskal_enamine_5010_B22_id
QHYZYRFZKFARPS-UHFFFAOYSA-N	QHYZYRFZKFARPS	NC(C(=O)Nc1cc2c(cc1)NC(=O)CO2)C1CCOCC1	NC(C(=O)Nc1cc2c(cc1)NC(=O)CO2)C1CCOCC1	Z2435410846	['Z2435410846', '2-amino-2-(oxan-4-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)acetamide', 'Z2435410846', '2-amino-2-(oxan-4-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)acetamide', None]	305.137556	-0.5137299999999996	both	enamdisc	pluskal_enamine_5010_B22_id
HPVOTXNEMUQPJI-UHFFFAOYSA-N	HPVOTXNEMUQPJI	CN1CCN(c2ncc(C(=O)O)nc2)CC1	CN1CCN(c2ncc(C(=O)O)nc2)CC1	AKOS013595139	"['AKOS013595139' '1342447-07-7' 'EN300-6733645'
 '5-(4-methylpiperazin-1-yl)pyrazine-2-carboxylic acid' '2460751-20-4'
 'EN300-6743570'
 '5-(4-methylpiperazin-1-yl)pyrazine-2-carboxylic acid hydrochloride'
 '5-(4-Methylpiperazin-1-yl)pyrazine-2-carboxylic acid;hydrochloride']"	222.111676	-0.5087199999999998	positive	enamdisc	pluskal_enamine_5010_C3_id
LXTCXJPUIQAZNZ-UHFFFAOYSA-N	LXTCXJPUIQAZNZ	O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1	O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1	N-(1-cyclohexyl-5-oxopyrrolidin-3-yl)thieno[3,2-b]pyridine-6-carboxamide	['N-(1-cyclohexyl-5-oxopyrrolidin-3-yl)thieno[3,2-b]pyridine-6-carboxamide']	343.135448	2.47657	both	enamdisc	pluskal_enamine_5010_C3_id
QDBKFKQWRCPDPI-UHFFFAOYSA-N	QDBKFKQWRCPDPI	CC1(C(=O)O)CCCN(C(=O)c2c3ncccc3c(Cl)cc2)C1	CC1(C(=O)O)CCCN(C(=O)c2c3ncccc3c(Cl)cc2)C1	AKOS027101579	['AKOS027101579', 'Z2352653889', '1-(5-chloroquinoline-8-carbonyl)-3-methylpiperidine-3-carboxylic acid', 'AKOS027101579', '1-(5-chloroquinoline-8-carbonyl)-3-methylpiperidine-3-carboxylic acid', None]	332.09277	2.7319700000000005	both	enamdisc	pluskal_enamine_5010_C3_id
DMMFJTFZSIFGSD-UHFFFAOYSA-N	DMMFJTFZSIFGSD	CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1	CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1	AKOS034797060	['AKOS034797060', 'Z1522273698', '3-acetamido-N-[4-(hydroxymethyl)cyclohexyl]-5-(trifluoromethyl)benzamide', '3-acetamido-N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-5-(trifluoromethyl)benzamide', 'AKOS034797060', '3-acetamido-N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-5-(trifluoromethyl)benzamide', None]	358.150427	2.45467	both	enamdisc	pluskal_enamine_5010_C3_id
XZROKQZBELXZGZ-UHFFFAOYSA-N	XZROKQZBELXZGZ	O=C(NCCCN1CCOCC1)c1cc2c(ccc(F)c2)[nH]1	O=C(NCCCN1CCOCC1)c1cc2c(ccc(F)c2)[nH]1	5-fluoro-N-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxamide	"['5-fluoro-N-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxamide'
 '5-fluoro-N-[3-(morpholin-4-yl)propyl]-1H-indole-2-carboxamide'
 'AKOS005610532' 'Z608719054']"	305.153955	1.2759699999999998	both	enamdisc	pluskal_enamine_5010_C3_id
MPEYEXLTEFLCNG-UHFFFAOYSA-N	MPEYEXLTEFLCNG	Cc1c(N2CCC(CNC(=O)c3c4ncccn4nc3C)C2)cc(Cl)cc1	Cc1c(N2CCC(CNC(=O)c3c4ncccn4nc3C)C2)cc(Cl)cc1	Z1023739432	['Z1023739432', 'N-{[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Z1023739432', 'N-{[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	383.151288	2.4968900000000005	positive	enamdisc	pluskal_enamine_5010_C3_id
WPGDCPHDCAXTQX-UHFFFAOYSA-N	WPGDCPHDCAXTQX	CC(C)n1ncc2c1ncn(Cc1c(F)c(Cl)ccc1)c2=O	CC(C)n1ncc2c1ncn(Cc1c(F)c(Cl)ccc1)c2=O	AKOS033593686	['AKOS033593686', 'Z1801620602', '5-[(3-Chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one', '5-[(3-chloro-2-fluorophenyl)methyl]-1-(propan-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', 'AKOS033593686', '5-[(3-chloro-2-fluorophenyl)methyl]-1-(propan-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one', None]	320.084017	3.431460000000002	positive	enamdisc	pluskal_enamine_5010_C3_id
UKXYHBJPYNNVTL-UHFFFAOYSA-N	UKXYHBJPYNNVTL	C=C(C)COCCNC(=O)CCc1c[nH]c2ccccc12	C=C(C)COCCNC(=O)CCc1c[nH]c2ccccc12	Z1426635167	['Z1426635167', '3-(1H-indol-3-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]ethyl}propanamide', 'Z1426635167', '3-(1H-indol-3-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]ethyl}propanamide', None]	286.168128	2.32627	both	enamdisc	pluskal_enamine_5010_C3_id
MHDHJDPUTJUMEY-UHFFFAOYSA-N	MHDHJDPUTJUMEY	CC(C)c1nn(C)c(C(=O)NC(CO)c2ccc(F)cc2)c1	CC(C)c1nn(C)c(C(=O)NC(CO)c2ccc(F)cc2)c1	Z1576646217	['Z1576646217', 'N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide', 'N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', 'Z1576646217', 'N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', None]	305.153955	1.98187	both	enamdisc	pluskal_enamine_5010_C4_id
SOXNXEBYFXTZCZ-UHFFFAOYSA-N	SOXNXEBYFXTZCZ	CCC(C)(C)c1ccc(C(=O)Nc2nn(C)c(C)n2)cc1	CCC(C)(C)c1ccc(C(=O)Nc2nn(C)c(C)n2)cc1	Z2229692617	['Z2229692617', 'N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(2-methylbutan-2-yl)benzamide', 'Z2229692617', 'N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(2-methylbutan-2-yl)benzamide', None]	286.179361	2.5186800000000007	positive	enamdisc	pluskal_enamine_5010_C4_id
AOWJCSWZOMOSOS-UHFFFAOYSA-N	AOWJCSWZOMOSOS	COc1ccc(Cn2ccc(NC(=O)c3cn(CCF)nc3)n2)cc1	COc1ccc(Cn2ccc(NC(=O)c3cn(CCF)nc3)n2)cc1	Z2123219244	['Z2123219244', '1-(2-fluoroethyl)-N-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl}-1H-pyrazole-4-carboxamide', 'Z2123219244', '1-(2-fluoroethyl)-N-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl}-1H-pyrazole-4-carboxamide', None]	343.144453	1.40586	positive	enamdisc	pluskal_enamine_5010_C4_id
QKOYYJDWJJXAGN-UHFFFAOYSA-N	QKOYYJDWJJXAGN	COc1ccccc1N1CCN(Cc2c(C(=O)O)scc2)CC1	COc1ccccc1N1CCN(Cc2c(C(=O)O)scc2)CC1	Z1143240818	['Z1143240818', '3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}thiophene-2-carboxylic acid', 'Z1143240818', '3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}thiophene-2-carboxylic acid', None]	332.119463	1.82466	positive	enamdisc	pluskal_enamine_5010_C4_id
CGOFKCJBPKBWCC-UHFFFAOYSA-N	CGOFKCJBPKBWCC	Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1	Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1	AKOS033383454	['AKOS033383454', 'Z1504916730', 'N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxamide', 'AKOS033383454', 'N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxamide', None]	320.088496	2.32095	positive	enamdisc	pluskal_enamine_5010_C4_id
BAAKRARLIINOPV-UHFFFAOYSA-N	BAAKRARLIINOPV	O=C(c1c2cnccn2nc1)N1CCOCC12CC2	O=C(c1c2cnccn2nc1)N1CCOCC12CC2	Z2020623284	['Z2020623284', '4-{pyrazolo[1,5-a]pyrazine-3-carbonyl}-7-oxa-4-azaspiro[2.5]octane', 'Z2020623284', '4-{pyrazolo[1,5-a]pyrazine-3-carbonyl}-7-oxa-4-azaspiro[2.5]octane', None]	258.111676	0.4653799999999997	positive	enamdisc	pluskal_enamine_5010_C4_id
FHHRSOYNIQGWFT-UHFFFAOYSA-N	FHHRSOYNIQGWFT	CC(=O)Nc1c(C2CCCN(C(=O)Cc3c[nH]c4c3ccc(F)c4)C2)[nH]nc1	CC(=O)Nc1c(C2CCCN(C(=O)Cc3c[nH]c4c3ccc(F)c4)C2)[nH]nc1	Z1625847743	['Z1625847743', 'N-(3-{1-[2-(6-fluoro-1H-indol-3-yl)acetyl]piperidin-3-yl}-1H-pyrazol-4-yl)acetamide', 'Z1625847743', 'N-(3-{1-[2-(6-fluoro-1H-indol-3-yl)acetyl]piperidin-3-yl}-1H-pyrazol-4-yl)acetamide', None]	383.175753	2.01875	both	enamdisc	pluskal_enamine_5010_C4_id
LPRIMZAVBWRRSL-UHFFFAOYSA-N	LPRIMZAVBWRRSL	CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	AKOS033762373	['AKOS033762373', 'Z2112542049', '1-[(1-cyclopentanecarbonylazetidin-3-yl)sulfonyl]-2-ethylpyrrolidine-3-carboxylic acid', 'AKOS033762373', '1-[(1-cyclopentanecarbonylazetidin-3-yl)sulfonyl]-2-ethylpyrrolidine-3-carboxylic acid', None]	358.156243	0.9023	both	enamdisc	pluskal_enamine_5010_C4_id
NCPQHTPJRLEJAW-UHFFFAOYSA-N	NCPQHTPJRLEJAW	CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1	CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1	Z2833308444	['Z2833308444', 'N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(hydroxymethyl)-2,3-dihydro-1H-indole-1-carboxamide', 'Z2833308444', 'N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(hydroxymethyl)-2,3-dihydro-1H-indole-1-carboxamide', None]	332.130697	2.1380599999999994	both	enamdisc	pluskal_enamine_5010_C5_id
LIGJTWSBUBKIFM-UHFFFAOYSA-N	LIGJTWSBUBKIFM	CC(C)(C(=O)N1CCC(CNC(=O)c2ccccn2)CC1)c1ccc(F)cc1	CC(C)(C(=O)N1CCC(CNC(=O)c2ccccn2)CC1)c1ccc(F)cc1	Z1470294114	['Z1470294114', 'N-({1-[2-(4-fluorophenyl)-2-methylpropanoyl]piperidin-4-yl}methyl)pyridine-2-carboxamide', 'Z1470294114', 'N-({1-[2-(4-fluorophenyl)-2-methylpropanoyl]piperidin-4-yl}methyl)pyridine-2-carboxamide', None]	383.200905	3.0574800000000018	positive	enamdisc	pluskal_enamine_5010_C5_id
MQVYCZIFAOVDFQ-UHFFFAOYSA-N	MQVYCZIFAOVDFQ	O=C(Cn1cc(NC(=O)N2CCC(F)(F)C2)cn1)N1CCOCC1	O=C(Cn1cc(NC(=O)N2CCC(F)(F)C2)cn1)N1CCOCC1	Z1602349566	['Z1602349566', '3,3-difluoro-N-{1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrazol-4-yl}pyrrolidine-1-carboxamide', 'Z1602349566', '3,3-difluoro-N-{1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrazol-4-yl}pyrrolidine-1-carboxamide', None]	343.145596	0.2341900000000005	both	enamdisc	pluskal_enamine_5010_C5_id
QSGXLBZBYJUTAV-UHFFFAOYSA-N	QSGXLBZBYJUTAV	O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1	O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1	Z2482925437	['Z2482925437', '2-({2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl}methyl)-1,3-thiazole-4-carboxylic acid', 'Z2482925437', '2-({2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl}methyl)-1,3-thiazole-4-carboxylic acid', None]	320.099477	3.0233700000000017	both	enamdisc	pluskal_enamine_5010_C5_id
IXIQSCATGFMFDC-UHFFFAOYSA-N	IXIQSCATGFMFDC	Cc1nc2c(cc(C(=O)NC3CCN(C4CCN(C)CC4)C3)cc2)s1	Cc1nc2c(cc(C(=O)NC3CCN(C4CCN(C)CC4)C3)cc2)s1	Z1869993704	['Z1869993704', '2-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide', 'Z1869993704', '2-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide', None]	358.182732	1.9651800000000004	positive	enamdisc	pluskal_enamine_5010_C5_id
XMDCWMWOGGKUTI-UHFFFAOYSA-N	XMDCWMWOGGKUTI	CN(C(=O)C1COc2ccccc2O1)c1ccc(F)cc1	CN(C(=O)C1COc2ccccc2O1)c1ccc(F)cc1	Z738789430	['Z738789430', 'N-(4-fluorophenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide', 'Z738789430', 'N-(4-fluorophenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide', None]	287.095772	1.3230699999999995	positive	enamdisc	pluskal_enamine_5010_C5_id
XDBCAULSFOSLTB-UHFFFAOYSA-N	XDBCAULSFOSLTB	O=C(c1ccnn1C1CCCC1)N1CCOCC12CCOC2	O=C(c1ccnn1C1CCCC1)N1CCOCC12CCOC2	Z1995562408	['Z1995562408', '6-(1-cyclopentyl-1H-pyrazole-5-carbonyl)-2,9-dioxa-6-azaspiro[4.5]decane', 'Z1995562408', '6-(1-cyclopentyl-1H-pyrazole-5-carbonyl)-2,9-dioxa-6-azaspiro[4.5]decane', None]	305.173942	1.57499	positive	enamdisc	pluskal_enamine_5010_C5_id
FWVKKEBYVRXROW-UHFFFAOYSA-N	FWVKKEBYVRXROW	Cc1cc(S(=O)(=O)NC(CO)C(=O)O)ccc1	Cc1cc(S(=O)(=O)NC(CO)C(=O)O)ccc1	AKOS000128794	['AKOS000128794', 'AKOS017270930', '3-hydroxy-2-(3-methylbenzenesulfonamido)propanoic acid', 'AKOS000128794', '3-hydroxy-2-(3-methylbenzenesulfonamido)propanoic acid', None]	259.051444	-0.4438999999999995	negative	enamdisc	pluskal_enamine_5010_C5_id
USTLKVYRCPBIHH-UHFFFAOYSA-N	USTLKVYRCPBIHH	O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1	O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1	AKOS020912381	['AKOS020912381', 'Z1525617349', '2-[4-[(4,4-Difluorocyclohexanecarbonyl)amino]pyrazol-1-yl]acetic acid', '2-[4-(4,4-difluorocyclohexaneamido)-1H-pyrazol-1-yl]acetic acid', 'AKOS020912381', '2-[4-(4,4-difluorocyclohexaneamido)-1H-pyrazol-1-yl]acetic acid', None]	287.108148	1.35109	both	enamdisc	pluskal_enamine_5010_C6_id
UIXZYNYGOHIYHL-UHFFFAOYSA-N	UIXZYNYGOHIYHL	CCc1nc(C2CCCCN2c2c3c(C)c(C)sc3ncn2)no1	CCc1nc(C2CCCCN2c2c3c(C)c(C)sc3ncn2)no1	Z646542978	['Z646542978', '1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine', 'Z646542978', '1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine', None]	343.146681	2.957270000000001	positive	enamdisc	pluskal_enamine_5010_C6_id
FOYHEKVMXVRZBV-UHFFFAOYSA-N	FOYHEKVMXVRZBV	O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1coc(C2CCOCC2)n1	O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1coc(C2CCOCC2)n1	Z1885075588	['Z1885075588', '2-(oxan-4-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-oxazole-4-carboxamide', 'Z1885075588', '2-(oxan-4-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1,3-oxazole-4-carboxamide', None]	384.129692	2.5843700000000007	both	enamdisc	pluskal_enamine_5010_C6_id
DJOQBDORQADQGD-UHFFFAOYSA-N	DJOQBDORQADQGD	Cc1c(C)[nH]c(=O)c(C(=O)NC(C)(C)c2nc(C)c(C)s2)n1	Cc1c(C)[nH]c(=O)c(C(=O)NC(C)(C)c2nc(C)c(C)s2)n1	Z1525145344	['Z1525145344', 'N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-5,6-dimethyl-3-oxo-3,4-dihydropyrazine-2-carboxamide', 'Z1525145344', 'N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-5,6-dimethyl-3-oxo-3,4-dihydropyrazine-2-carboxamide', None]	320.130697	2.696810000000001	positive	enamdisc	pluskal_enamine_5010_C6_id
HNSUMJLIMHOXRG-UHFFFAOYSA-N	HNSUMJLIMHOXRG	Cc1csc(C(=O)O)c1S(=O)(=O)N1CCC(O)(C(F)(F)F)C1	Cc1csc(C(=O)O)c1S(=O)(=O)N1CCC(O)(C(F)(F)F)C1	Z2437509349	['Z2437509349', '3-{[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl}-4-methylthiophene-2-carboxylic acid', 'Z2437509349', '3-{[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonyl}-4-methylthiophene-2-carboxylic acid', None]	359.010899	1.2250900000000002	negative	enamdisc	pluskal_enamine_5010_C6_id
DPMHWUIYJHBPST-UHFFFAOYSA-N	DPMHWUIYJHBPST	CCC(C(=O)N1CC(n2nc(C)nc2C)C1)N1CCCC1=O	CCC(C(=O)N1CC(n2nc(C)nc2C)C1)N1CCCC1=O	Z2027200970	['Z2027200970', '1-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)azetidin-1-yl]-1-oxobutan-2-yl}pyrrolidin-2-one', 'Z2027200970', '1-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)azetidin-1-yl]-1-oxobutan-2-yl}pyrrolidin-2-one', None]	305.185175	0.5698199999999998	positive	enamdisc	pluskal_enamine_5010_C6_id
QTFLMPIYOPOWPE-UHFFFAOYSA-N	QTFLMPIYOPOWPE	CN1C(=O)CCc2c1ccc(-c1csc(N)n1)c2	CN1C(=O)CCc2c1ccc(-c1csc(N)n1)c2	105316-95-8	['105316-95-8', '6-(2-Amino-4-thiazolyl)-3,4-dihydro-1-methyl-2(1H)-quinolinone', 'SCHEMBL10658316', 'DTXSID101179415', 'AKOS012406927', 'Z1089980902', '6-(2-amino-1,3-thiazol-4-yl)-1-methyl-3,4-dihydroquinolin-2-one', '6-(2-amino-1,3-thiazol-4-yl)-1-methyl-1,2,3,4-tetrahydroquinolin-2-one', '105316-95-8', '6-(2-amino-1,3-thiazol-4-yl)-1-methyl-1,2,3,4-tetrahydroquinolin-2-one', None]	259.077933	1.10535	positive	enamdisc	pluskal_enamine_5010_C6_id
QXPHGZBWSFYFJG-UHFFFAOYSA-N	QXPHGZBWSFYFJG	CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	Z1480890387	['Z1480890387', 'N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide', 'Z1480890387', 'N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide', None]	332.151826	0.8175700000000006	positive	enamdisc	pluskal_enamine_5010_C6_id
IBSVFDRFLZFGSH-UHFFFAOYSA-N	IBSVFDRFLZFGSH	CC(C)n1ncnc1CNS(=O)(=O)c1cc2c(cc1)CCC2	CC(C)n1ncnc1CNS(=O)(=O)c1cc2c(cc1)CCC2	AKOS033813414	['AKOS033813414', 'Z2234027514', 'N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide', 'N-{[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-indene-5-sulfonamide', 'AKOS033813414', 'N-{[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-indene-5-sulfonamide', None]	320.130697	1.55406	both	enamdisc	pluskal_enamine_5010_C7_id
SYQIVYCDQRHERV-UHFFFAOYSA-N	SYQIVYCDQRHERV	O=C(NCc1cscc1)N1CCCC1c1cnccc1	O=C(NCc1cscc1)N1CCCC1c1cnccc1	AKOS034415832	['AKOS034415832', 'Z509681898', '2-pyridin-3-yl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide', '2-(pyridin-3-yl)-N-[(thiophen-3-yl)methyl]pyrrolidine-1-carboxamide', 'AKOS034415832', '2-(pyridin-3-yl)-N-[(thiophen-3-yl)methyl]pyrrolidine-1-carboxamide', None]	287.109233	3.0803800000000017	positive	enamdisc	pluskal_enamine_5010_C7_id
UKJNJALIKUNNDN-UHFFFAOYSA-N	UKJNJALIKUNNDN	O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1	O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1	6-fluoro-3-[1-(oxane-3-carbonyl)piperidin-4-yl]-1,2-benzoxazole	['6-fluoro-3-[1-(oxane-3-carbonyl)piperidin-4-yl]-1,2-benzoxazole']	332.153621	2.6163700000000008	positive	enamdisc	pluskal_enamine_5010_C7_id
YADAWKBAHQGBJY-UHFFFAOYSA-N	YADAWKBAHQGBJY	Cc1nnc(-c2cc(C(=O)N3CC(O)C3)ccc2)o1	Cc1nnc(-c2cc(C(=O)N3CC(O)C3)ccc2)o1	Z1440441029	['Z1440441029', '1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]azetidin-3-ol', 'Z1440441029', '1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]azetidin-3-ol', None]	259.095691	0.3722799999999996	both	enamdisc	pluskal_enamine_5010_C7_id
FNVQQUFARCGIRF-UHFFFAOYSA-N	FNVQQUFARCGIRF	O=C(O)c1cc(S(=O)(=O)N(CC2CCOC2)C2CC2)cc(Cl)c1	O=C(O)c1cc(S(=O)(=O)N(CC2CCOC2)C2CC2)cc(Cl)c1	Z408260868	['Z408260868', '3-chloro-5-{cyclopropyl[(oxolan-3-yl)methyl]sulfamoyl}benzoic acid', 'Z408260868', '3-chloro-5-{cyclopropyl[(oxolan-3-yl)methyl]sulfamoyl}benzoic acid', None]	359.059421	2.06508	negative	enamdisc	pluskal_enamine_5010_C7_id
OIPFYBKOJDFSOI-UHFFFAOYSA-N	OIPFYBKOJDFSOI	O=C(c1cc(OCC(F)F)ncc1)N1CCN(C(=O)N2CCOCC2)CC1	O=C(c1cc(OCC(F)F)ncc1)N1CCN(C(=O)N2CCOCC2)CC1	Z1526996351	['Z1526996351', '4-{4-[2-(2,2-difluoroethoxy)pyridine-4-carbonyl]piperazine-1-carbonyl}morpholine', 'Z1526996351', '4-{4-[2-(2,2-difluoroethoxy)pyridine-4-carbonyl]piperazine-1-carbonyl}morpholine', None]	384.160912	0.41838	positive	enamdisc	pluskal_enamine_5010_C7_id
LOEFECWGHIFDRD-UHFFFAOYSA-N	LOEFECWGHIFDRD	Cc1nn(CCCC(=O)N2CCC3(CCCO3)CC2)c(C)c1	Cc1nn(CCCC(=O)N2CCC3(CCCO3)CC2)c(C)c1	Z2736199222	['Z2736199222', '8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-oxa-8-azaspiro[4.5]decane', '4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}butan-1-one', 'Z2736199222', '4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}butan-1-one', None]	305.210327	2.34232	positive	enamdisc	pluskal_enamine_5010_C7_id
WNSZANJIOXXDCB-UHFFFAOYSA-N	WNSZANJIOXXDCB	COc1cc(C2CCCN2C(=O)c2nc(OC)ncc2)c(OC)cc1	COc1cc(C2CCCN2C(=O)c2nc(OC)ncc2)c(OC)cc1	4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxypyrimidine	['4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxypyrimidine']	343.153206	0.9830499999999996	positive	enamdisc	pluskal_enamine_5010_C7_id
FPGNSGDHEKDZKU-UHFFFAOYSA-N	FPGNSGDHEKDZKU	Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1	Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1	Z1970679196	['Z1970679196', '3-cyclobutyl-1-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]urea', 'Z1970679196', '3-cyclobutyl-1-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]urea', None]	287.109233	2.977180000000001	positive	enamdisc	pluskal_enamine_5010_C8_id
XWSBIFUZNXBYRG-UHFFFAOYSA-N	XWSBIFUZNXBYRG	CN1CC2CN(S(=O)(=O)C3CC3)CCN2C1=O	CN1CC2CN(S(=O)(=O)C3CC3)CCN2C1=O	Z1901568251	['Z1901568251', '7-(cyclopropanesulfonyl)-2-methyl-octahydroimidazo[1,5-a]pyrazin-3-one', 'Z1901568251', '7-(cyclopropanesulfonyl)-2-methyl-octahydroimidazo[1,5-a]pyrazin-3-one', None]	259.099062	-0.4697999999999986	positive	enamdisc	pluskal_enamine_5010_C8_id
UHCKNWGOUMHKEQ-UHFFFAOYSA-N	UHCKNWGOUMHKEQ	CC(C)(O)CN1CCN(C(=O)c2cc3c(CCCC3)[nH]2)CC1	CC(C)(O)CN1CCN(C(=O)c2cc3c(CCCC3)[nH]2)CC1	CHEMBL4987890	['CHEMBL4987890', 'Z2255583001', '2-methyl-1-[4-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperazin-1-yl]propan-2-ol', 'CHEMBL4987890', '2-methyl-1-[4-(4,5,6,7-tetrahydro-1H-indole-2-carbonyl)piperazin-1-yl]propan-2-ol', None]	305.210327	1.25807	positive	enamdisc	pluskal_enamine_5010_C8_id
SIWKQXPLYCANQG-UHFFFAOYSA-N	SIWKQXPLYCANQG	NC(=O)c1ncc(NC(=O)c2cc(N3CCNC3=O)c(Cl)cc2)cc1	NC(=O)c1ncc(NC(=O)c2cc(N3CCNC3=O)c(Cl)cc2)cc1	5-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzamido]pyridine-2-carboxamide	['5-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzamido]pyridine-2-carboxamide']	359.078517	0.7451599999999992	both	enamdisc	pluskal_enamine_5010_C8_id
GTSXRPIFPCVIOF-UHFFFAOYSA-N	GTSXRPIFPCVIOF	O=C(NC1CCc2c(C1)[nH]cn2)c1cc(C2CC2)nc2ccccc12	O=C(NC1CCc2c(C1)[nH]cn2)c1cc(C2CC2)nc2ccccc12	Z1477436538	['Z1477436538', '2-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-yl)quinoline-4-carboxamide', 'Z1477436538', '2-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-yl)quinoline-4-carboxamide', None]	332.163711	2.47534	both	enamdisc	pluskal_enamine_5010_C8_id
NHELAESNKHKIBX-UHFFFAOYSA-N	NHELAESNKHKIBX	CN1CC(c2nc(N3CCCC3)ncc2)C2(C1)CN(C(=O)c1nccs1)C2	CN1CC(c2nc(N3CCCC3)ncc2)C2(C1)CN(C(=O)c1nccs1)C2	6-methyl-8-[2-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-(1,3-thiazole-2-carbonyl)-2,6-diazaspiro[3.4]octane	['6-methyl-8-[2-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-(1,3-thiazole-2-carbonyl)-2,6-diazaspiro[3.4]octane']	384.17323	1.2146699999999997	positive	enamdisc	pluskal_enamine_5010_C8_id
SFQHLAHSNAJOBQ-UHFFFAOYSA-N	SFQHLAHSNAJOBQ	COc1c(C(=O)O)ccc(NC(=O)CN2CCCCCC2=O)c1	COc1c(C(=O)O)ccc(NC(=O)CN2CCCCCC2=O)c1	AKOS026787941	['AKOS026787941', 'Z1907961983', '2-methoxy-4-[2-(2-oxoazepan-1-yl)acetamido]benzoic acid', 'AKOS026787941', '2-methoxy-4-[2-(2-oxoazepan-1-yl)acetamido]benzoic acid', None]	320.137222	0.8367699999999993	negative	enamdisc	pluskal_enamine_5010_C8_id
IQDIPDHSJRYJIK-UHFFFAOYSA-N	IQDIPDHSJRYJIK	COc1cccc(N2CCN(C(=O)c3c[nH]c(=O)cc3OC)CC2)c1	COc1cccc(N2CCN(C(=O)c3c[nH]c(=O)cc3OC)CC2)c1	Z2945927942	['Z2945927942', '4-methoxy-5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one', 'Z2945927942', '4-methoxy-5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one', None]	343.153206	0.8942499999999998	both	enamdisc	pluskal_enamine_5010_C8_id
ZLRFPNRTGOYHLT-UHFFFAOYSA-N	ZLRFPNRTGOYHLT	NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1	NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1	AKOS033952090	['AKOS033952090', 'Z2596720351', '2-[4-[(3-Carbamoylcyclohexyl)carbamoyl]phenoxy]acetic acid', '2-{4-[(3-carbamoylcyclohexyl)carbamoyl]phenoxy}acetic acid', 'AKOS033952090', '2-{4-[(3-carbamoylcyclohexyl)carbamoyl]phenoxy}acetic acid', None]	320.137222	0.4067799999999998	both	enamdisc	pluskal_enamine_5010_C9_id
ROZCHRIWZMTZEK-UHFFFAOYSA-N	ROZCHRIWZMTZEK	CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1	CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1	AKOS033101868	['AKOS033101868', 'Z1141986022', '4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(2-methylpropanamido)phenyl]piperazine-1-carboxamide', 'AKOS033101868', '4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(2-methylpropanamido)phenyl]piperazine-1-carboxamide', None]	384.227374	1.5483699999999998	both	enamdisc	pluskal_enamine_5010_C9_id
YXCLVEGNDZCKRE-UHFFFAOYSA-N	YXCLVEGNDZCKRE	Cc1cc2c(cc1)oc(N1CCC(c3nc4ccccc4[nH]3)CC1)n2	Cc1cc2c(cc1)oc(N1CCC(c3nc4ccccc4[nH]3)CC1)n2	AKOS030819099	['AKOS030819099', 'Z1207789901', '2-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5-methyl-1,3-benzoxazole', 'AKOS030819099', '2-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5-methyl-1,3-benzoxazole', None]	332.163711	3.049650000000001	both	enamdisc	pluskal_enamine_5010_C9_id
TTWNAODNNCDMLM-UHFFFAOYSA-N	TTWNAODNNCDMLM	COc1nccc(-c2noc(C(C)(C)C3CC3)n2)c1	COc1nccc(-c2noc(C(C)(C)C3CC3)n2)c1	4-[5-(2-cyclopropylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methoxypyridine	['4-[5-(2-cyclopropylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methoxypyridine']	259.132077	1.93066	positive	enamdisc	pluskal_enamine_5010_C9_id
OZNQPYSLRFPKCG-UHFFFAOYSA-N	OZNQPYSLRFPKCG	CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C	CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C	Z1580793681	['Z1580793681', 'N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-methanesulfonyl-1,4-diazepane-1-carboxamide', 'Z1580793681', 'N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-methanesulfonyl-1,4-diazepane-1-carboxamide', None]	343.167811	0.5290100000000006	both	enamdisc	pluskal_enamine_5010_C9_id
PLOZFSHVROKSNF-UHFFFAOYSA-N	PLOZFSHVROKSNF	O=C(c1c[nH]c(=O)c2ccccc12)N1CCC2(C1)C(=O)Nc1ccccc12	O=C(c1c[nH]c(=O)c2ccccc12)N1CCC2(C1)C(=O)Nc1ccccc12	Z1817462662	"['Z1817462662', ""1'-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one"", 'Z1817462662', ""1'-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-2-one"", None]"	359.126991	2.24554	both	enamdisc	pluskal_enamine_5010_C9_id
LECJAULFCYVKBT-UHFFFAOYSA-N	LECJAULFCYVKBT	CCC1CCN(S(=O)(=O)NCc2c(C)nco2)CC1	CCC1CCN(S(=O)(=O)NCc2c(C)nco2)CC1	4-ethyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-1-sulfonamide	['4-ethyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-1-sulfonamide']	287.130363	1.3299999999999996	positive	enamdisc	pluskal_enamine_5010_C9_id
XFDORYDVGWJVBV-UHFFFAOYSA-N	XFDORYDVGWJVBV	Cc1nn2CCCNc2c1C(=O)NCCN1CCCC(C)C1	Cc1nn2CCCNc2c1C(=O)NCCN1CCCC(C)C1	Z3063545354	['Z3063545354', '2-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide', 'Z3063545354', '2-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide', None]	305.22156	0.9787900000000008	positive	enamdisc	pluskal_enamine_5010_C9_id
CDPFAEJUBIELPG-UHFFFAOYSA-N	CDPFAEJUBIELPG	Cc1c(C)c2c(CCC(C)(C(=O)NCCn3cccn3)O2)c(C)c1O	Cc1c(C)c2c(CCC(C)(C(=O)NCCn3cccn3)O2)c(C)c1O	Z2737042713	['Z2737042713', '6-hydroxy-2,5,7,8-tetramethyl-N-[2-(1H-pyrazol-1-yl)ethyl]chromane-2-carboxamide', '6-hydroxy-2,5,7,8-tetramethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide', 'Z2737042713', '6-hydroxy-2,5,7,8-tetramethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide', None]	343.189592	1.2703999999999998	positive	enamdisc	pluskal_enamine_5010_C10_id
SDRMPDVWCICMBL-UHFFFAOYSA-N	SDRMPDVWCICMBL	Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1	Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1	AKOS034763298	['AKOS034763298', 'Z981916568', '2-[2-(Furan-2-yl)-5-methyl-1,3-oxazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone', '1-(4-{2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl}piperazin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one', 'AKOS034763298', '1-(4-{2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl}piperazin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one', None]	385.149852	-0.3464199999999988	both	enamdisc	pluskal_enamine_5010_C10_id
SDWOWEYSSORGIP-UHFFFAOYSA-N	SDWOWEYSSORGIP	Cc1ccccc1CC1CN(C(=O)Nc2cn(C(F)F)nc2)C1	Cc1ccccc1CC1CN(C(=O)Nc2cn(C(F)F)nc2)C1	Z1580687397	['Z1580687397', 'N-[1-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(2-methylphenyl)methyl]azetidine-1-carboxamide', 'Z1580687397', 'N-[1-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(2-methylphenyl)methyl]azetidine-1-carboxamide', None]	320.144868	2.802990000000001	both	enamdisc	pluskal_enamine_5010_C10_id
ONZMEHNFJMJLHE-UHFFFAOYSA-N	ONZMEHNFJMJLHE	Cc1nn(C)c(CNC(=O)Nc2ccc(C(N)=O)cc2)c1	Cc1nn(C)c(CNC(=O)Nc2ccc(C(N)=O)cc2)c1	AKOS033749747	['AKOS033749747', 'Z2041091228', '4-[(2,5-Dimethylpyrazol-3-yl)methylcarbamoylamino]benzamide', '4-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}amino)benzamide', 'AKOS033749747', '4-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}amino)benzamide', None]	287.138225	0.6043800000000006	both	enamdisc	pluskal_enamine_5010_C10_id
WZJOHDSZROLMTM-KBPBESRZSA-N	WZJOHDSZROLMTM	COC1CC(CN)N(c2ncnc(N3CCC(C)CC3)c2)C1	CO[C@H]1C[C@@H](CN)N(c2ncnc(N3CCC(C)CC3)c2)C1	Z2762657851	['Z2762657851', '1-[(2S,4S)-4-methoxy-1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanamine', 'Z2762657851', '1-[(2S,4S)-4-methoxy-1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanamine', None]	305.22156	0.5040800000000016	positive	enamdisc	pluskal_enamine_5010_C10_id
OKLCBSZJGMCVKM-UHFFFAOYSA-N	OKLCBSZJGMCVKM	CC(C)CCn1cc(C(=O)N2CCN(c3cc(F)ccc3)CC2C)nn1	CC(C)CCn1cc(C(=O)N2CCN(c3cc(F)ccc3)CC2C)nn1	AKOS033802040	['AKOS033802040', 'Z2208071778', '[4-(3-Fluorophenyl)-2-methylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone', '4-(3-fluorophenyl)-2-methyl-1-[1-(3-methylbutyl)-1H-1,2,3-triazole-4-carbonyl]piperazine', 'AKOS033802040', '4-(3-fluorophenyl)-2-methyl-1-[1-(3-methylbutyl)-1H-1,2,3-triazole-4-carbonyl]piperazine', None]	359.212139	2.3788800000000005	positive	enamdisc	pluskal_enamine_5010_C10_id
LFXPZHPCAITDAX-UHFFFAOYSA-N	LFXPZHPCAITDAX	NC(=O)CC1CN(C(=O)C2(OCc3ccccc3)CCOCC2)C1	NC(=O)CC1CN(C(=O)C2(OCc3ccccc3)CCOCC2)C1	2-{1-[4-(benzyloxy)oxane-4-carbonyl]azetidin-3-yl}acetamide	['2-{1-[4-(benzyloxy)oxane-4-carbonyl]azetidin-3-yl}acetamide']	332.173607	1.0314899999999998	both	enamdisc	pluskal_enamine_5010_C10_id
NQHMZSPSCBGGHP-UHFFFAOYSA-N	NQHMZSPSCBGGHP	O=C(NCCc1ccncc1)N1CC(CC2CC2)C1	O=C(NCCc1ccncc1)N1CC(CC2CC2)C1	AKOS033968179	['AKOS033968179', 'Z2655620597', '3-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)azetidine-1-carboxamide', '3-(cyclopropylmethyl)-N-[2-(pyridin-4-yl)ethyl]azetidine-1-carboxamide', 'AKOS033968179', '3-(cyclopropylmethyl)-N-[2-(pyridin-4-yl)ethyl]azetidine-1-carboxamide', None]	259.168462	2.01089	positive	enamdisc	pluskal_enamine_5010_C10_id
IZXAUXGLGCUTFJ-UHFFFAOYSA-N	IZXAUXGLGCUTFJ	O=C1CC2(CCN(C(=O)CCc3nnc(C4CCCC4)o3)C2)CN1	O=C1CC2(CCN(C(=O)CCc3nnc(C4CCCC4)o3)C2)CN1	Z1919906848	['Z1919906848', '7-[3-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-3-one', 'Z1919906848', '7-[3-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-3-one', None]	332.184841	1.2889799999999998	positive	enamdisc	pluskal_enamine_5010_C11_id
PRKKJISPKXLKBB-UHFFFAOYSA-N	PRKKJISPKXLKBB	O=C1CCC(NC(=O)C2CCC(F)(F)C2)C(=O)N1	O=C1CCC(NC(=O)C2CCC(F)(F)C2)C(=O)N1	N-(2,6-dioxopiperidin-3-yl)-3,3-difluorocyclopentane-1-carboxamide	['N-(2,6-dioxopiperidin-3-yl)-3,3-difluorocyclopentane-1-carboxamide']	260.097249	0.3432	negative	enamdisc	pluskal_enamine_5010_C11_id
DUEAAIQASATYPT-UHFFFAOYSA-N	DUEAAIQASATYPT	Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1	Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1	Z2066183957	['Z2066183957', 'N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-hydroxy-4-(trifluoromethyl)azepane-1-carboxamide', 'Z2066183957', 'N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-hydroxy-4-(trifluoromethyl)azepane-1-carboxamide', None]	320.146011	1.6043999999999996	both	enamdisc	pluskal_enamine_5010_C11_id
DRHUBEXVSPKTHN-UHFFFAOYSA-N	DRHUBEXVSPKTHN	O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1	O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1	Z512442182	['Z512442182', 'N2-cyclopropyl-N1-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-1,2-dicarboxamide', 'Z512442182', 'N2-cyclopropyl-N1-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-1,2-dicarboxamide', None]	385.161326	2.06318	both	enamdisc	pluskal_enamine_5010_C11_id
QKKMKIPLPCOFAO-UHFFFAOYSA-N	QKKMKIPLPCOFAO	O=C1NCCCN1C1CCN(c2cncc(OC3CCCCC3)n2)CC1	O=C1NCCCN1C1CCN(c2cncc(OC3CCCCC3)n2)CC1	Z1724572842	['Z1724572842', '1-{1-[6-(cyclohexyloxy)pyrazin-2-yl]piperidin-4-yl}-1,3-diazinan-2-one', 'Z1724572842', '1-{1-[6-(cyclohexyloxy)pyrazin-2-yl]piperidin-4-yl}-1,3-diazinan-2-one', None]	359.232125	1.7291799999999995	positive	enamdisc	pluskal_enamine_5010_C11_id
HLAWTIMLNFQIGJ-UHFFFAOYSA-N	HLAWTIMLNFQIGJ	CC(C)C1CCCN1C(=O)NC1CCN(C(=O)c2ccccc2)CC1	CC(C)C1CCCN1C(=O)NC1CCN(C(=O)c2ccccc2)CC1	Z852379398	['Z852379398', 'N-(1-benzoylpiperidin-4-yl)-2-(propan-2-yl)pyrrolidine-1-carboxamide', 'Z852379398', 'N-(1-benzoylpiperidin-4-yl)-2-(propan-2-yl)pyrrolidine-1-carboxamide', None]	343.225977	3.0664900000000017	positive	enamdisc	pluskal_enamine_5010_C11_id
LMZPFKGZIVHROK-UHFFFAOYSA-N	LMZPFKGZIVHROK	CN(C)C(=O)C1CCCN1C(=O)c1nccn2ccnc12	CN(C)C(=O)C1CCCN1C(=O)c1nccn2ccnc12	AKOS033247201	['AKOS033247201', 'Z1312742652', '1-{imidazo[1,2-a]pyrazine-8-carbonyl}-N,N-dimethylpyrrolidine-2-carboxamide', 'AKOS033247201', '1-{imidazo[1,2-a]pyrazine-8-carbonyl}-N,N-dimethylpyrrolidine-2-carboxamide', None]	287.138225	0.1531799999999996	positive	enamdisc	pluskal_enamine_5010_C11_id
OSTAFJTXTAOPLO-UHFFFAOYSA-N	OSTAFJTXTAOPLO	Cc1nsc(Br)c1C(=O)NC(C)CC(C)O	Cc1nsc(Br)c1C(=O)NC(C)CC(C)O	Z3276644644	['Z3276644644', '5-bromo-N-(4-hydroxypentan-2-yl)-3-methyl-1,2-thiazole-4-carboxamide', 'Z3276644644', '5-bromo-N-(4-hydroxypentan-2-yl)-3-methyl-1,2-thiazole-4-carboxamide', None]	306.003761	1.9938	both	enamdisc	pluskal_enamine_5010_C11_id
YOLTYFBUWDPAJN-UHFFFAOYSA-N	YOLTYFBUWDPAJN	Cc1ccc(C(=O)NC(C(=O)N2CCN3CCCC3C2)C(C)C)cc1	Cc1ccc(C(=O)NC(C(=O)N2CCN3CCCC3C2)C(C)C)cc1	AKOS034713970	['AKOS034713970', 'Z933622684', '4-methyl-N-(3-methyl-1-{octahydropyrrolo[1,2-a]pyrazin-2-yl}-1-oxobutan-2-yl)benzamide', 'AKOS034713970', '4-methyl-N-(3-methyl-1-{octahydropyrrolo[1,2-a]pyrazin-2-yl}-1-oxobutan-2-yl)benzamide', None]	343.225977	1.9466	positive	enamdisc	pluskal_enamine_5010_C12_id
ZIYRBUYCPANUGO-PBHICJAKSA-N	ZIYRBUYCPANUGO	O=C(NCc1cccc2c1OCC2)C12CCCC1OCC2	O=C(NCc1cccc2c1OCC2)[C@]12CCC[C@H]1OCC2	Z2780639656	['Z2780639656', '(3aS,6aR)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide', 'rac-(3aR,6aS)-N-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-hexahydro-2H-cyclopenta[b]furan-3a-carboxamide', 'Z2780639656', 'rac-(3aR,6aS)-N-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-hexahydro-2H-cyclopenta[b]furan-3a-carboxamide', None]	287.152144	1.6250699999999996	positive	enamdisc	pluskal_enamine_5010_C12_id
XJERWXNMGHDISA-CVEARBPZSA-N	XJERWXNMGHDISA	O=C(NC1CC1c1cscc1)N1CCC(OC2CCC2)CC1	O=C(N[C@H]1C[C@@H]1c1cscc1)N1CCC(OC2CCC2)CC1	rac-4-cyclobutoxy-N-[(1R,2S)-2-(thiophen-3-yl)cyclopropyl]piperidine-1-carboxamide	['rac-4-cyclobutoxy-N-[(1R,2S)-2-(thiophen-3-yl)cyclopropyl]piperidine-1-carboxamide']	320.155849	3.292390000000002	positive	enamdisc	pluskal_enamine_5010_C12_id
JQJZDRHFOGKVFV-UHFFFAOYSA-N	JQJZDRHFOGKVFV	Cc1c(CN2CCCC(n3cncn3)C2)cc(C(=O)O)s1	Cc1c(CN2CCCC(n3cncn3)C2)cc(C(=O)O)s1	Z2482974345	['Z2482974345', '5-Methyl-4-[[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid', '5-methyl-4-{[3-(1H-1,2,4-triazol-1-yl)piperidin-1-yl]methyl}thiophene-2-carboxylic acid', 'Z2482974345', '5-methyl-4-{[3-(1H-1,2,4-triazol-1-yl)piperidin-1-yl]methyl}thiophene-2-carboxylic acid', None]	306.115047	2.01919	positive	enamdisc	pluskal_enamine_5010_C12_id
SUXWXCLQCDXWFA-UHFFFAOYSA-N	SUXWXCLQCDXWFA	CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1	CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1	Z1473548642	['Z1473548642', 'N-(2-hydroxypropyl)-2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetamide', 'Z1473548642', 'N-(2-hydroxypropyl)-2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetamide', None]	260.127326	0.0620799999999996	both	enamdisc	pluskal_enamine_5010_C12_id
HOIHMKVEUXTIKN-UHFFFAOYSA-N	HOIHMKVEUXTIKN	O=C(Cc1n[nH]c2c1CCCC2)NC1CCCN(C(=O)N2CCCC2)C1	O=C(Cc1n[nH]c2c1CCCC2)NC1CCCN(C(=O)N2CCCC2)C1	Z2090059831	['Z2090059831', 'N-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetamide', 'Z2090059831', 'N-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetamide', None]	359.232125	1.4632699999999994	both	enamdisc	pluskal_enamine_5010_C12_id
MRLXBCYWXRYHGK-UHFFFAOYSA-N	MRLXBCYWXRYHGK	O=C(NC1CCc2c1cccc2F)NC1CCCC12CCOCC2	O=C(NC1CCc2c1cccc2F)NC1CCCC12CCOCC2	Z1999701365	['Z1999701365', '3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-{8-oxaspiro[4.5]decan-1-yl}urea', 'Z1999701365', '3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-{8-oxaspiro[4.5]decan-1-yl}urea', None]	332.190006	3.3520800000000026	both	enamdisc	pluskal_enamine_5010_C12_id
WVAZDYFIVANOAJ-UHFFFAOYSA-N	WVAZDYFIVANOAJ	CCOc1ccccc1C(=O)NCC(=O)N1CCC(c2nncn2CC)CC1	CCOc1ccccc1C(=O)NCC(=O)N1CCC(c2nncn2CC)CC1	AKOS033027950	['AKOS033027950', 'Z1082942340', '2-ethoxy-N-{2-[4-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}benzamide', 'AKOS033027950', '2-ethoxy-N-{2-[4-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}benzamide', None]	385.21139	1.2608699999999995	both	enamdisc	pluskal_enamine_5010_C12_id
XWQWJHRIWFFFHL-UHFFFAOYSA-N	XWQWJHRIWFFFHL	O=S1(=O)CCCC(Cc2nc(-c3cc(C(F)(F)F)ccc3)no2)C1	O=S1(=O)CCCC(Cc2nc(-c3cc(C(F)(F)F)ccc3)no2)C1	3-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1lambda6-thiane-1,1-dione	['3-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1lambda6-thiane-1,1-dione']	360.075548	2.633260000000001	missing	enamdisc	pluskal_enamine_5010_C13_id
FRPCIQZATCZPDU-UHFFFAOYSA-N	FRPCIQZATCZPDU	O=C(NCC1CCCC(F)(F)C1)c1cnns1	O=C(NCC1CCCC(F)(F)C1)c1cnns1	Z2000659805	['Z2000659805', 'N-[(3,3-difluorocyclohexyl)methyl]-1,2,3-thiadiazole-5-carboxamide', 'Z2000659805', 'N-[(3,3-difluorocyclohexyl)methyl]-1,2,3-thiadiazole-5-carboxamide', None]	261.074739	2.03869	negative	enamdisc	pluskal_enamine_5010_C13_id
ABVAWTZOPFQHAB-UHFFFAOYSA-N	ABVAWTZOPFQHAB	O=C1CCC(NC(=O)C2COc3ccccc3C2)C(=O)N1	O=C1CCC(NC(=O)C2COc3ccccc3C2)C(=O)N1	AKOS015295732	['AKOS015295732', 'Z1269639633', 'N-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide', 'AKOS015295732', 'N-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide', None]	288.111007	-0.3580199999999993	negative	enamdisc	pluskal_enamine_5010_C13_id
UKJUCLYOQTXFJS-UHFFFAOYSA-N	UKJUCLYOQTXFJS	NS(=O)(=O)CCc1cn(-c2cccc3c2CCCC3)nn1	NS(=O)(=O)CCc1cn(-c2cccc3c2CCCC3)nn1	Z2527302249	['Z2527302249', '2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,3-triazol-4-yl]ethane-1-sulfonamide', 'Z2527302249', '2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,3-triazol-4-yl]ethane-1-sulfonamide', None]	306.115047	0.62296	both	enamdisc	pluskal_enamine_5010_C13_id
SFPGCOANKYFLFQ-UHFFFAOYSA-N	SFPGCOANKYFLFQ	Cc1csc(C(C)(C)NC(=O)c2nn(C(C)(C)C)c(C)c2)n1	Cc1csc(C(C)(C)NC(=O)c2nn(C(C)(C)C)c(C)c2)n1	Z1217504034	['Z1217504034', '1-tert-butyl-5-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide', 'Z1217504034', '1-tert-butyl-5-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide', None]	320.167082	3.157700000000002	positive	enamdisc	pluskal_enamine_5010_C13_id
QBDZQWJRLVKCAG-UHFFFAOYSA-N	QBDZQWJRLVKCAG	CN(CCCO)C1CCN(C(=O)C2(O)Cc3ccccc3C2)CC1	CN(CCCO)C1CCN(C(=O)C2(O)Cc3ccccc3C2)CC1	Z1529944273	['Z1529944273', '2-{4-[(3-hydroxypropyl)(methyl)amino]piperidine-1-carbonyl}-2,3-dihydro-1H-inden-2-ol', 'Z1529944273', '2-{4-[(3-hydroxypropyl)(methyl)amino]piperidine-1-carbonyl}-2,3-dihydro-1H-inden-2-ol', None]	332.209993	0.7120800000000003	positive	enamdisc	pluskal_enamine_5010_C13_id
GRUFLIDWLHERJV-UHFFFAOYSA-N	GRUFLIDWLHERJV	CC(NC(=O)NC(CO)CC(O)C(C)(C)C)c1ccc(-c2ccncc2)cc1	CC(NC(=O)NC(CO)CC(O)C(C)(C)C)c1ccc(-c2ccncc2)cc1	Z2116629932	['Z2116629932', '3-(1,4-dihydroxy-5,5-dimethylhexan-2-yl)-1-{1-[4-(pyridin-4-yl)phenyl]ethyl}urea', 'Z2116629932', '3-(1,4-dihydroxy-5,5-dimethylhexan-2-yl)-1-{1-[4-(pyridin-4-yl)phenyl]ethyl}urea', None]	385.236542	2.8320700000000008	both	enamdisc	pluskal_enamine_5010_C13_id
BGBAMNZYIIHBGH-UHFFFAOYSA-N	BGBAMNZYIIHBGH	CC1(C)CC1C(=O)N1CCC(c2nccc(C3CCOCC3)n2)CC1	CC1(C)CC1C(=O)N1CCC(c2nccc(C3CCOCC3)n2)CC1	AKOS034019096	['AKOS034019096', 'Z2755767139', '(2,2-Dimethylcyclopropyl)-[4-[4-(oxan-4-yl)pyrimidin-2-yl]piperidin-1-yl]methanone', '2-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-4-(oxan-4-yl)pyrimidine', 'AKOS034019096', '2-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-4-(oxan-4-yl)pyrimidine', None]	343.225977	3.0132800000000017	positive	enamdisc	pluskal_enamine_5010_C13_id
YICPVLBFTGFKFB-UHFFFAOYSA-N	YICPVLBFTGFKFB	CCOc1ccc(C(CO)N(C)S(=O)(=O)c2c3ccncc3ccc2)cc1	CCOc1ccc(C(CO)N(C)S(=O)(=O)c2c3ccncc3ccc2)cc1	Z3217386639	['Z3217386639', 'N-[1-(4-ethoxyphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide', 'Z3217386639', 'N-[1-(4-ethoxyphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide', None]	386.130028	1.93405	both	enamdisc	pluskal_enamine_5010_C14_id
BKABZMQDADFQPO-UHFFFAOYSA-N	BKABZMQDADFQPO	Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1	Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1	AKOS033456315	['AKOS033456315', 'Z1601636399', 'N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine', 'AKOS033456315', 'N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine', None]	288.114174	2.3132900000000003	both	enamdisc	pluskal_enamine_5010_C14_id
SZHGCMLNZNFYRT-UHFFFAOYSA-N	SZHGCMLNZNFYRT	Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1	Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1	CHEMBL4977707	['CHEMBL4977707', 'AKOS033911136', 'Z2435889909', '1-[4-[2-(6-Methylpyridin-2-yl)ethyl]piperazin-1-yl]-2-morpholin-4-ylethanone', '1-{4-[2-(6-methylpyridin-2-yl)ethyl]piperazin-1-yl}-2-(morpholin-4-yl)ethan-1-one', 'CHEMBL4977707', '1-{4-[2-(6-methylpyridin-2-yl)ethyl]piperazin-1-yl}-2-(morpholin-4-yl)ethan-1-one', None]	332.221226	0.2995000000000021	positive	enamdisc	pluskal_enamine_5010_C14_id
HKXDKLNRKNKBCB-UHFFFAOYSA-N	HKXDKLNRKNKBCB	Cc1nsc(NC2CC2)c1C(=O)N1CCC(N2CCCC2)C1	Cc1nsc(NC2CC2)c1C(=O)N1CCC(N2CCCC2)C1	Z2220009566	"['Z2220009566', ""4-{[1,3'-bipyrrolidine]-1'-carbonyl}-N-cyclopropyl-3-methyl-1,2-thiazol-5-amine"", 'Z2220009566', ""4-{[1,3'-bipyrrolidine]-1'-carbonyl}-N-cyclopropyl-3-methyl-1,2-thiazol-5-amine"", None]"	320.167082	1.84609	positive	enamdisc	pluskal_enamine_5010_C14_id
ZETJBFIRFAXACT-UHFFFAOYSA-N	ZETJBFIRFAXACT	CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1	CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1	AKOS011660529	['AKOS011660529', 'Z979719284', '3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid', '3-(N-ethyl-1-methyl-1H-imidazole-4-sulfonamido)propanoic acid', 'AKOS011660529', '3-(N-ethyl-1-methyl-1H-imidazole-4-sulfonamido)propanoic acid', None]	261.078327	-0.2026100000000001	both	enamdisc	pluskal_enamine_5010_C14_id
JIESPKSFYJXMJR-UHFFFAOYSA-N	JIESPKSFYJXMJR	O=C(COc1c(Cl)cc(F)cc1)NCc1cnc(-n2ccnc2)cc1	O=C(COc1c(Cl)cc(F)cc1)NCc1cnc(-n2ccnc2)cc1	AKOS034092022	['AKOS034092022', 'Z295542430', '2-(2-chloro-4-fluorophenoxy)-N-[(6-imidazol-1-ylpyridin-3-yl)methyl]acetamide', '2-(2-chloro-4-fluorophenoxy)-N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide', 'AKOS034092022', '2-(2-chloro-4-fluorophenoxy)-N-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide', None]	360.078932	2.04787	both	enamdisc	pluskal_enamine_5010_C14_id
PPSUWTMPRWDZPQ-UHFFFAOYSA-N	PPSUWTMPRWDZPQ	COc1c(OC)cc(CC(=O)NC2CCC(=O)NC2=O)cc1	COc1c(OC)cc(CC(=O)NC2CCC(=O)NC2=O)cc1	Z1269640188	['Z1269640188', '2-(3,4-dimethoxyphenyl)-N-(2,6-dioxopiperidin-3-yl)acetamide', 'Z1269640188', '2-(3,4-dimethoxyphenyl)-N-(2,6-dioxopiperidin-3-yl)acetamide', None]	306.121572	-0.8118299999999985	both	enamdisc	pluskal_enamine_5010_C14_id
DQBZLMMSQLKUNJ-UHFFFAOYSA-N	DQBZLMMSQLKUNJ	CCC(CC)n1nc(C)cc1C(=O)N(C)C1CCCc2c1cnn2C	CCC(CC)n1nc(C)cc1C(=O)N(C)C1CCCc2c1cnn2C	Z1593648344	['Z1593648344', 'N,3-dimethyl-N-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1-(pentan-3-yl)-1H-pyrazole-5-carboxamide', 'Z1593648344', 'N,3-dimethyl-N-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1-(pentan-3-yl)-1H-pyrazole-5-carboxamide', None]	343.237211	3.2168800000000024	positive	enamdisc	pluskal_enamine_5010_C14_id
DHJRUKMFFSDBGK-UHFFFAOYSA-N	DHJRUKMFFSDBGK	Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2o1	Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2o1	Z1939543876	['Z1939543876', '2-methyl-N-(1-phenylcyclobutyl)-1,3-benzoxazole-4-carboxamide', 'Z1939543876', '2-methyl-N-(1-phenylcyclobutyl)-1,3-benzoxazole-4-carboxamide', None]	306.136828	3.352870000000002	positive	enamdisc	pluskal_enamine_5010_C15_id
SKDCRBKLFBNEHF-UHFFFAOYSA-N	SKDCRBKLFBNEHF	CC(C)(CNc1c2cccc([N+](=O)[O-])c2ncc1)C(N)=O	CC(C)(CNc1c2cccc([N+](=O)[O-])c2ncc1)C(N)=O	Z1970079549	['Z1970079549', '2,2-dimethyl-3-[(8-nitroquinolin-4-yl)amino]propanamide', 'Z1970079549', '2,2-dimethyl-3-[(8-nitroquinolin-4-yl)amino]propanamide', None]	288.12224	0.87676	both	enamdisc	pluskal_enamine_5010_C15_id
AGHZCCHSEDFUAC-UHFFFAOYSA-N	AGHZCCHSEDFUAC	CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1	CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1	Z1531866307	['Z1531866307', 'N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-cyclopentyl-1H-pyrazole-5-carboxamide', 'Z1531866307', 'N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-cyclopentyl-1H-pyrazole-5-carboxamide', None]	332.221226	2.4975900000000006	both	enamdisc	pluskal_enamine_5010_C15_id
TZJDDSTWYAPYAA-UHFFFAOYSA-N	TZJDDSTWYAPYAA	O=C1CCCc2c(ccc(C(=O)N(CCCO)Cc3cc(Cl)ccc3)c2)N1	O=C1CCCc2c(ccc(C(=O)N(CCCO)Cc3cc(Cl)ccc3)c2)N1	Z1522500479	['Z1522500479', 'N-[(3-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide', 'Z1522500479', 'N-[(3-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide', None]	386.13972	3.094860000000001	both	enamdisc	pluskal_enamine_5010_C15_id
YABWSYOSVWGLQW-UHFFFAOYSA-N	YABWSYOSVWGLQW	CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1	CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1	AKOS033809051	['AKOS033809051', 'Z2229479234', '6-[2,2-dimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', 'AKOS033809051', '6-[2,2-dimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', None]	344.109625	1.84986	both	enamdisc	pluskal_enamine_5010_C15_id
UJAHPWVXJSXENB-UHFFFAOYSA-N	UJAHPWVXJSXENB	Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1	Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1	Z1626802432	['Z1626802432', '2-(5-chloro-1H-indol-3-yl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]ethan-1-one', 'Z1626802432', '2-(5-chloro-1H-indol-3-yl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]ethan-1-one', None]	360.098918	2.06277	both	enamdisc	pluskal_enamine_5010_C15_id
ALRITJLKJLGXEY-UHFFFAOYSA-N	ALRITJLKJLGXEY	CC(C)CCOC1CCN(C(=O)c2ncc(C(=O)O)cc2)CC1	CC(C)CCOC1CCN(C(=O)c2ncc(C(=O)O)cc2)CC1	Z510023898	['Z510023898', '6-[4-(3-methylbutoxy)piperidine-1-carbonyl]pyridine-3-carboxylic acid', 'Z510023898', '6-[4-(3-methylbutoxy)piperidine-1-carbonyl]pyridine-3-carboxylic acid', None]	320.173607	2.33768	both	enamdisc	pluskal_enamine_5010_C15_id
OOJYFUBVPLGPSI-UHFFFAOYSA-N	OOJYFUBVPLGPSI	CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccnn1C	CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccnn1C	Z1691568124	['Z1691568124', '2-methyl-2-(N-methyl-1-methyl-1H-pyrazole-5-sulfonamido)propanoic acid', 'Z1691568124', '2-methyl-2-(N-methyl-1-methyl-1H-pyrazole-5-sulfonamido)propanoic acid', None]	261.078327	-0.20421	both	enamdisc	pluskal_enamine_5010_C15_id
YLOPWBZOFXYQFC-UHFFFAOYSA-N	YLOPWBZOFXYQFC	CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cn(CCOC)nc1	CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cn(CCOC)nc1	AKOS034568600	['AKOS034568600', 'Z748586596', '1-(2-ethoxybenzoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolidine-2-carboxamide', '1-(2-ethoxybenzoyl)-N-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]pyrrolidine-2-carboxamide', 'AKOS034568600', '1-(2-ethoxybenzoyl)-N-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]pyrrolidine-2-carboxamide', None]	386.195405	1.2737699999999996	both	enamdisc	pluskal_enamine_5010_C16_id
MTTRGLZXZRNDCT-UHFFFAOYSA-N	MTTRGLZXZRNDCT	CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O	CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O	Z1761423589	['Z1761423589', 'N-{6-acetyl-6-azaspiro[2.5]octan-1-yl}-N-[(thiophen-3-yl)methyl]acetamide', 'Z1761423589', 'N-{6-acetyl-6-azaspiro[2.5]octan-1-yl}-N-[(thiophen-3-yl)methyl]acetamide', None]	306.140199	2.44289	positive	enamdisc	pluskal_enamine_5010_C16_id
XVVZOQXFXTVJGJ-UHFFFAOYSA-N	XVVZOQXFXTVJGJ	COc1ccc(S(=O)(=O)NC2(C)CCOC2C2CC2)c2ccccc12	COc1ccc(S(=O)(=O)NC2(C)CCOC2C2CC2)c2ccccc12	N-(2-cyclopropyl-3-methyloxolan-3-yl)-4-methoxynaphthalene-1-sulfonamide	['N-(2-cyclopropyl-3-methyloxolan-3-yl)-4-methoxynaphthalene-1-sulfonamide']	361.134779	2.0854599999999994	positive	enamdisc	pluskal_enamine_5010_C16_id
DOWBDXVNMXIRGR-UHFFFAOYSA-N	DOWBDXVNMXIRGR	CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1	CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1	Z2482792588	['Z2482792588', '3-(4-{[(2,2-dimethylcyclohexyl)amino]methyl}-1,3-thiazol-2-yl)benzoic acid', 'Z2482792588', '3-(4-{[(2,2-dimethylcyclohexyl)amino]methyl}-1,3-thiazol-2-yl)benzoic acid', None]	344.155849	4.0772600000000025	both	enamdisc	pluskal_enamine_5010_C16_id
OMEBOTYFUXJIHN-ZDUSSCGKSA-N	OMEBOTYFUXJIHN	COc1c(N2C(=O)N3CCCC3(C)C2=O)cccn1	COc1c(N2C(=O)N3CCC[C@@]3(C)C2=O)cccn1	Z2193992020	['Z2193992020', '(7aS)-2-(2-methoxypyridin-3-yl)-7a-methyl-hexahydro-1H-pyrrolo[1,2-c]imidazole-1,3-dione', 'Z2193992020', '(7aS)-2-(2-methoxypyridin-3-yl)-7a-methyl-hexahydro-1H-pyrrolo[1,2-c]imidazole-1,3-dione', None]	261.111341	0.5682799999999999	positive	enamdisc	pluskal_enamine_5010_C16_id
KHNIBVRNMBGSFH-UHFFFAOYSA-N	KHNIBVRNMBGSFH	Brc1c2OCCOc2c(CNCC2CCOC2)s1	Brc1c2OCCOc2c(CNCC2CCOC2)s1	Z3290656058	['Z3290656058', '({7-bromo-2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}methyl)[(oxolan-3-yl)methyl]amine', 'Z3290656058', '({7-bromo-2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}methyl)[(oxolan-3-yl)methyl]amine', None]	333.003426	1.42837	positive	enamdisc	pluskal_enamine_5010_C16_id
JLCYYQZVVUGKNP-UHFFFAOYSA-N	JLCYYQZVVUGKNP	CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O	CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O	Z1069319660	['Z1069319660', 'N-(1,3-di-tert-butyl-1H-pyrazol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide', 'Z1069319660', 'N-(1,3-di-tert-butyl-1H-pyrazol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide', None]	320.221226	1.917079999999999	both	enamdisc	pluskal_enamine_5010_C16_id
RFLRXTJPXAKTJY-UHFFFAOYSA-N	RFLRXTJPXAKTJY	COc1cc2c(cc1)OC(C)CN2C(=O)c1cnnn1C	COc1cc2c(cc1)OC(C)CN2C(=O)c1cnnn1C	Z1984097008	['Z1984097008', '6-methoxy-2-methyl-4-(1-methyl-1H-1,2,3-triazole-5-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine', 'Z1984097008', '6-methoxy-2-methyl-4-(1-methyl-1H-1,2,3-triazole-5-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine', None]	288.12224	-0.10874	positive	enamdisc	pluskal_enamine_5010_C16_id
FMXMXDUIDPZZEO-UHFFFAOYSA-N	FMXMXDUIDPZZEO	O=C(NC1CC1)c1cnc(N2CCc3c(C2)c(C(F)(F)F)ccc3)cc1	O=C(NC1CC1)c1cnc(N2CCc3c(C2)c(C(F)(F)F)ccc3)cc1	Z2701193629	['Z2701193629', 'N-cyclopropyl-6-[8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pyridine-3-carboxamide', 'Z2701193629', 'N-cyclopropyl-6-[8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pyridine-3-carboxamide', None]	361.140197	2.9558500000000016	positive	enamdisc	pluskal_enamine_5010_C17_id
VYYGTICUTLMYHG-UHFFFAOYSA-N	VYYGTICUTLMYHG	CN1CCC(C2CCN(C(=O)NCc3nc(-c4ccc(F)cc4)n[nH]3)C2)CC1	CN1CCC(C2CCN(C(=O)NCc3nc(-c4ccc(F)cc4)n[nH]3)C2)CC1	Z1519402216	['Z1519402216', 'N-{[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide', 'Z1519402216', 'N-{[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide', None]	386.223038	2.04937	both	enamdisc	pluskal_enamine_5010_C17_id
DDJDQJKNMIWZIM-UHFFFAOYSA-N	DDJDQJKNMIWZIM	CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1	CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1	Z4617352687	['Z4617352687', 'N-(3,3-dimethylcyclobutyl)-N-methyl-5-(1-methyl-1H-pyrazol-5-yl)-1H-1,2,3-triazole-4-carboxamide', 'Z4617352687', 'N-(3,3-dimethylcyclobutyl)-N-methyl-5-(1-methyl-1H-pyrazol-5-yl)-1H-1,2,3-triazole-4-carboxamide', None]	288.169859	1.031069999999999	both	enamdisc	pluskal_enamine_5010_C17_id
WKDFFOYDLDWFJG-UHFFFAOYSA-N	WKDFFOYDLDWFJG	Cc1c(S(=O)(=O)N2CCS(=O)(=O)CC2)ccc(C(=O)O)c1	Cc1c(S(=O)(=O)N2CCS(=O)(=O)CC2)ccc(C(=O)O)c1	4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)sulfonyl]-3-methylbenzoic acid	['4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)sulfonyl]-3-methylbenzoic acid']	333.034079	-0.1051099999999992	negative	enamdisc	pluskal_enamine_5010_C17_id
WSNXUESIJUSGCR-GFCCVEGCSA-N	WSNXUESIJUSGCR	COc1c(OC(C)C)ccc(NC(=O)C2CCCC(=O)N2)c1	COc1c(OC(C)C)ccc(NC(=O)[C@H]2CCCC(=O)N2)c1	Z1997404180	['Z1997404180', '(2R)-N-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-oxopiperidine-2-carboxamide', 'Z1997404180', '(2R)-N-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-oxopiperidine-2-carboxamide', None]	306.157957	0.7841699999999997	both	enamdisc	pluskal_enamine_5010_C17_id
VMLFVLUAZOKUKG-UHFFFAOYSA-N	VMLFVLUAZOKUKG	O=C1CCC(NC(=O)CCc2cnccc2)C(=O)N1	O=C1CCC(NC(=O)CCc2cnccc2)C(=O)N1	AKOS015309400	['AKOS015309400', 'Z1269640391', 'N-(2,6-dioxopiperidin-3-yl)-3-(pyridin-3-yl)propanamide', 'AKOS015309400', 'N-(2,6-dioxopiperidin-3-yl)-3-(pyridin-3-yl)propanamide', None]	261.111341	-0.11911	both	enamdisc	pluskal_enamine_5010_C17_id
IHCRLSVXQKQIDJ-GFCCVEGCSA-N	IHCRLSVXQKQIDJ	Cc1c(C(C)NC(=O)Nc2ncc(C(=O)N(C)C)cc2)ccc(F)c1	Cc1c([C@@H](C)NC(=O)Nc2ncc(C(=O)N(C)C)cc2)ccc(F)c1	Z2953104540	['Z2953104540', '6-({[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]carbamoyl}amino)-N,N-dimethylpyridine-3-carboxamide', 'Z2953104540', '6-({[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]carbamoyl}amino)-N,N-dimethylpyridine-3-carboxamide', None]	344.164854	2.56888	both	enamdisc	pluskal_enamine_5010_C17_id
GEKKIYRFXZUOMB-UHFFFAOYSA-N	GEKKIYRFXZUOMB	C1CCN(Cc2n[nH]c3c2COCC3)C(CN2CCOCC2)C1	C1CCN(Cc2n[nH]c3c2COCC3)C(CN2CCOCC2)C1	Z2947207679	['Z2947207679', '4-{[1-({1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)piperidin-2-yl]methyl}morpholine', 'Z2947207679', '4-{[1-({1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)piperidin-2-yl]methyl}morpholine', None]	320.221226	1.0049700000000004	positive	enamdisc	pluskal_enamine_5010_C17_id
XKMALVVLCJEICE-UHFFFAOYSA-N	XKMALVVLCJEICE	Cc1nc(C2CN(c3nc4c(s3)c(F)ccc4)C2)n[nH]1	Cc1nc(C2CN(c3nc4c(s3)c(F)ccc4)C2)n[nH]1	Z2974470878	['Z2974470878', '7-fluoro-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,3-benzothiazole', 'Z2974470878', '7-fluoro-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,3-benzothiazole', None]	289.079745	1.54727	both	enamdisc	pluskal_enamine_5010_C18_id
KPMZDBYXRMMNNU-UHFFFAOYSA-N	KPMZDBYXRMMNNU	COC(CS(=O)(=O)Nc1c(C(=O)O)cc(Cl)cc1)C1CC1	COC(CS(=O)(=O)Nc1c(C(=O)O)cc(Cl)cc1)C1CC1	5-chloro-2-(2-cyclopropyl-2-methoxyethanesulfonamido)benzoic acid	['5-chloro-2-(2-cyclopropyl-2-methoxyethanesulfonamido)benzoic acid']	333.043771	1.7695800000000006	negative	enamdisc	pluskal_enamine_5010_C18_id
AYSKFXGSOLFPTL-UHFFFAOYSA-N	AYSKFXGSOLFPTL	COc1c(C(=O)O)ccc(CNC(=O)c2c(F)ccc(F)c2)c1	COc1c(C(=O)O)ccc(CNC(=O)c2c(F)ccc(F)c2)c1	4-{[(2,5-difluorophenyl)formamido]methyl}-2-methoxybenzoic acid	['4-{[(2,5-difluorophenyl)formamido]methyl}-2-methoxybenzoic acid']	321.081264	1.97506	both	enamdisc	pluskal_enamine_5010_C18_id
WCZRVRCXJUKMHT-UHFFFAOYSA-N	WCZRVRCXJUKMHT	CCC1(c2nc(-c3c(OC)cncc3)no2)COC1	CCC1(c2nc(-c3c(OC)cncc3)no2)COC1	Z1891217776	['Z1891217776', '4-[5-(3-ethyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-methoxypyridine', 'Z1891217776', '4-[5-(3-ethyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-methoxypyridine', None]	261.111341	0.9210599999999998	positive	enamdisc	pluskal_enamine_5010_C18_id
IGWKYNBXJRRHBL-UHFFFAOYSA-N	IGWKYNBXJRRHBL	O=C(CC1CC(F)(F)C1)N1CCC(n2cnc3ccccc3c2=O)CC1	O=C(CC1CC(F)(F)C1)N1CCC(n2cnc3ccccc3c2=O)CC1	Z3091837996	['Z3091837996', '3-{1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl}-3,4-dihydroquinazolin-4-one', 'Z3091837996', '3-{1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl}-3,4-dihydroquinazolin-4-one', None]	361.160183	3.466870000000002	positive	enamdisc	pluskal_enamine_5010_C18_id
BJWAUNQXLHHNTQ-UHFFFAOYSA-N	BJWAUNQXLHHNTQ	Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1	Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1	Z2003050888	['Z2003050888', '3-[(4-chlorophenyl)methyl]-N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}oxolan-3-amine', 'Z2003050888', '3-[(4-chlorophenyl)methyl]-N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}oxolan-3-amine', None]	387.114983	3.531060000000002	positive	enamdisc	pluskal_enamine_5010_C18_id
HRZSAXMLTMOGTA-UHFFFAOYSA-N	HRZSAXMLTMOGTA	CC(C)c1cnc(C(=O)NC2(CC(=O)O)CCOCC2)cc1	CC(C)c1cnc(C(=O)NC2(CC(=O)O)CCOCC2)cc1	Z2595564740	['Z2595564740', '2-{4-[5-(propan-2-yl)pyridine-2-amido]oxan-4-yl}acetic acid', 'Z2595564740', '2-{4-[5-(propan-2-yl)pyridine-2-amido]oxan-4-yl}acetic acid', None]	306.157957	1.84928	both	enamdisc	pluskal_enamine_5010_C18_id
JNLVGYZPLAQWOG-UHFFFAOYSA-N	JNLVGYZPLAQWOG	CN1CCN(C(=O)C2CCN(C(=O)c3cc4c(cco4)[nH]3)CC2)CC1	CN1CCN(C(=O)C2CCN(C(=O)c3cc4c(cco4)[nH]3)CC2)CC1	Z1495763352	['Z1495763352', '1-(1-{4H-furo[3,2-b]pyrrole-5-carbonyl}piperidine-4-carbonyl)-4-methylpiperazine', 'Z1495763352', '1-(1-{4H-furo[3,2-b]pyrrole-5-carbonyl}piperidine-4-carbonyl)-4-methylpiperazine', None]	344.184841	0.9039699999999996	positive	enamdisc	pluskal_enamine_5010_C18_id
RRDPYUOIATYIMB-UHFFFAOYSA-N	RRDPYUOIATYIMB	CC(=O)N1CCN(Cc2ncc(C(F)(F)F)s2)C(C)(C)C1	CC(=O)N1CCN(Cc2ncc(C(F)(F)F)s2)C(C)(C)C1	AKOS033666486	['AKOS033666486', 'Z1922437093', '1-[3,3-Dimethyl-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone', '1-(3,3-dimethyl-4-{[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl}piperazin-1-yl)ethan-1-one', 'AKOS033666486', '1-(3,3-dimethyl-4-{[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl}piperazin-1-yl)ethan-1-one', None]	321.112268	2.4951800000000004	positive	enamdisc	pluskal_enamine_5010_C19_id
RSQGKAMLXOLZQK-UHFFFAOYSA-N	RSQGKAMLXOLZQK	COc1c(CNC(=O)N2CCC3(CCC3)CC2)cc(F)cc1	COc1c(CNC(=O)N2CCC3(CCC3)CC2)cc(F)cc1	Z2099672279	['Z2099672279', 'N-[(5-fluoro-2-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide', 'Z2099672279', 'N-[(5-fluoro-2-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide', None]	306.174356	2.792880000000001	positive	enamdisc	pluskal_enamine_5010_C19_id
JIMKJWGSIYUMPQ-UHFFFAOYSA-N	JIMKJWGSIYUMPQ	O=C(NC1CCN(C(=O)c2cocc2)CC1)C1CCCN(CC(F)(F)F)C1	O=C(NC1CCN(C(=O)c2cocc2)CC1)C1CCCN(CC(F)(F)F)C1	AKOS034598112	"['AKOS034598112' 'Z808830304'
 'N-[1-(furan-3-carbonyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide']"	387.176976	2.21999	both	enamdisc	pluskal_enamine_5010_C19_id
NXQIORQAMVVFKY-UHFFFAOYSA-N	NXQIORQAMVVFKY	CCOC(=O)C(NC(C)=O)(c1ccccc1)C(F)(F)F	CCOC(=O)C(NC(C)=O)(c1ccccc1)C(F)(F)F	AKOS034122689	['AKOS034122689', 'Z3016151052', 'ethyl 2-acetamido-3,3,3-trifluoro-2-phenylpropanoate', 'AKOS034122689', 'ethyl 2-acetamido-3,3,3-trifluoro-2-phenylpropanoate', None]	289.092578	2.08869	positive	enamdisc	pluskal_enamine_5010_C19_id
MIUQBTUORDAAKK-UHFFFAOYSA-N	MIUQBTUORDAAKK	CCN(CC(=O)O)C(=O)Cc1cc2c(cc1)CCC2	CCN(CC(=O)O)C(=O)Cc1cc2c(cc1)CCC2	AKOS005808738	['AKOS005808738', 'Z728840642', '2-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-ethylamino]acetic acid', '2-[2-(2,3-dihydro-1H-inden-5-yl)-N-ethylacetamido]acetic acid', 'AKOS005808738', '2-[2-(2,3-dihydro-1H-inden-5-yl)-N-ethylacetamido]acetic acid', None]	261.136493	1.4867699999999997	both	enamdisc	pluskal_enamine_5010_C19_id
AYIAQSPIQIEQHX-UHFFFAOYSA-N	AYIAQSPIQIEQHX	NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1	NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1	1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-hydroxypiperidine-4-carboxamide	['1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-hydroxypiperidine-4-carboxamide']	333.114712	0.5845700000000003	both	enamdisc	pluskal_enamine_5010_C19_id
LEZPKQNWCHPTNF-UHFFFAOYSA-N	LEZPKQNWCHPTNF	Cc1cc(C)cc(OCCC(=O)N2CC(n3cc(C(C)O)nn3)C2)c1	Cc1cc(C)cc(OCCC(=O)N2CC(n3cc(C(C)O)nn3)C2)c1	3-(3,5-dimethylphenoxy)-1-{3-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]azetidin-1-yl}propan-1-one	['3-(3,5-dimethylphenoxy)-1-{3-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]azetidin-1-yl}propan-1-one']	344.184841	1.1740999999999997	both	enamdisc	pluskal_enamine_5010_C19_id
NBJKNGDKVFHDDR-UHFFFAOYSA-N	NBJKNGDKVFHDDR	CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1	CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1	Z1675111755	['Z1675111755', 'N-[2-(4-fluorophenyl)-2-(morpholin-4-yl)ethyl]-2-propyl-1,3-oxazole-4-carboxamide', 'Z1675111755', 'N-[2-(4-fluorophenyl)-2-(morpholin-4-yl)ethyl]-2-propyl-1,3-oxazole-4-carboxamide', None]	361.18017	2.4053700000000005	positive	enamdisc	pluskal_enamine_5010_C19_id
CCRIYZIIRBMMSA-UHFFFAOYSA-N	CCRIYZIIRBMMSA	CC1(C)CC(NC(=O)N2CCC(Cn3ccnn3)CC2)c2c(cc(F)cc2)O1	CC1(C)CC(NC(=O)N2CCC(Cn3ccnn3)CC2)c2c(cc(F)cc2)O1	N-(7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide	['N-(7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide']	387.207053	2.624080000000001	both	enamdisc	pluskal_enamine_5010_C20_id
JBHDENHVRWWRIB-VXGBXAGGSA-N	JBHDENHVRWWRIB	O=C(c1c(Nc2ccccc2)scn1)N1CC(CO)C(CO)C1	O=C(c1c(Nc2ccccc2)scn1)N1C[C@H](CO)[C@@H](CO)C1	rac-[(3R,4R)-4-(hydroxymethyl)-1-[5-(phenylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]methanol	['rac-[(3R,4R)-4-(hydroxymethyl)-1-[5-(phenylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]methanol']	333.114712	0.7435699999999996	both	enamdisc	pluskal_enamine_5010_C20_id
FIAGAEYLVYJDAS-UHFFFAOYSA-N	FIAGAEYLVYJDAS	CC(O)C(C)(C)NC(=O)Cc1cn2ccccc2n1	CC(O)C(C)(C)NC(=O)Cc1cn2ccccc2n1	Z1574571683	['Z1574571683', 'N-(3-hydroxy-2-methylbutan-2-yl)-2-{imidazo[1,2-a]pyridin-2-yl}acetamide', 'Z1574571683', 'N-(3-hydroxy-2-methylbutan-2-yl)-2-{imidazo[1,2-a]pyridin-2-yl}acetamide', None]	261.147727	0.8834799999999992	positive	enamdisc	pluskal_enamine_5010_C20_id
AVSZYTMFSLESRQ-UHFFFAOYSA-N	AVSZYTMFSLESRQ	CCOc1c(OC)ccc(NC(=O)N2CCC(NC(=O)C3CC3)CC2)c1	CCOc1c(OC)ccc(NC(=O)N2CCC(NC(=O)C3CC3)CC2)c1	AKOS034479304	['AKOS034479304', '4-cyclopropaneamido-N-(3-ethoxy-4-methoxyphenyl)piperidine-1-carboxamide', 'AKOS034479304', '4-cyclopropaneamido-N-(3-ethoxy-4-methoxyphenyl)piperidine-1-carboxamide', None]	361.200156	1.3109699999999993	both	enamdisc	pluskal_enamine_5010_C20_id
FMQKJKOYSMBJIG-UHFFFAOYSA-N	FMQKJKOYSMBJIG	Cc1nscc1C(=O)N1CCC(n2cc(C(=O)O)nn2)C1	Cc1nscc1C(=O)N1CCC(n2cc(C(=O)O)nn2)C1	Z2386800225	['Z2386800225', '1-[1-(3-Methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid', '1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', 'Z2386800225', '1-[1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid', None]	307.07391	0.6642899999999998	positive	enamdisc	pluskal_enamine_5010_C20_id
DZZYKWSKUNFHJL-UHFFFAOYSA-N	DZZYKWSKUNFHJL	CC1CCN(C(=O)Nc2ccc(C3=NNC(=O)CO3)cc2)CC1(C)C	CC1CCN(C(=O)Nc2ccc(C3=NNC(=O)CO3)cc2)CC1(C)C	Z3290575999	['Z3290575999', '3,3,4-trimethyl-N-[4-(5-oxo-5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)phenyl]piperidine-1-carboxamide', 'Z3290575999', '3,3,4-trimethyl-N-[4-(5-oxo-5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)phenyl]piperidine-1-carboxamide', None]	344.184841	1.95918	both	enamdisc	pluskal_enamine_5010_C20_id
DGFMBKHQIHONBY-UHFFFAOYSA-N	DGFMBKHQIHONBY	COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1	COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1	Z2897178664	['Z2897178664', '5-{[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}-1-methyl-1H-pyrazole-4-carboxylic acid', 'Z2897178664', '5-{[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}-1-methyl-1H-pyrazole-4-carboxylic acid', None]	321.112484	1.1304599999999996	negative	enamdisc	pluskal_enamine_5010_C20_id
IOBSGWZDQQHCSU-UHFFFAOYSA-N	IOBSGWZDQQHCSU	Cc1nc(NC(CO)CC(F)(F)F)c2cnn(C)c2n1	Cc1nc(NC(CO)CC(F)(F)F)c2cnn(C)c2n1	Z1521885681	['Z1521885681', '2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4,4,4-trifluorobutan-1-ol', 'Z1521885681', '2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4,4,4-trifluorobutan-1-ol', None]	289.115045	0.5331799999999999	both	enamdisc	pluskal_enamine_5010_C20_id
HVQXPVPANBGFLF-UHFFFAOYSA-N	HVQXPVPANBGFLF	COc1ccc(CC2CCN(C(=O)NCCNC(=O)C(C)C)CC2)cc1	COc1ccc(CC2CCN(C(=O)NCCNC(=O)C(C)C)CC2)cc1	AKOS034766143	['AKOS034766143', 'Z983931378', '4-[(4-methoxyphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]piperidine-1-carboxamide', 'N-[2-({4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl}amino)ethyl]-2-methylpropanamide', 'AKOS034766143', 'N-[2-({4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl}amino)ethyl]-2-methylpropanamide', None]	361.236542	1.91438	both	enamdisc	pluskal_enamine_5010_C21_id
LLXVJQNLDGZVDY-UHFFFAOYSA-N	LLXVJQNLDGZVDY	Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1	Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1	Z2482927367	['Z2482927367', '5-methyl-4-{[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}thiophene-2-carboxylic acid', 'Z2482927367', '5-methyl-4-{[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}thiophene-2-carboxylic acid', None]	321.114712	2.5521900000000004	positive	enamdisc	pluskal_enamine_5010_C21_id
KVWUDKJXQHSJFA-UHFFFAOYSA-N	KVWUDKJXQHSJFA	O=C(Cc1cc(Cl)ccc1)Nc1c[nH]ccc1=O	O=C(Cc1cc(Cl)ccc1)Nc1c[nH]ccc1=O	Z1085342634	['Z1085342634', '2-(3-chlorophenyl)-N-(4-hydroxypyridin-3-yl)acetamide', 'Z1085342634', '2-(3-chlorophenyl)-N-(4-hydroxypyridin-3-yl)acetamide', None]	262.050905	2.6740700000000004	both	enamdisc	pluskal_enamine_5010_C21_id
PKJXGJFHFAVEAG-UHFFFAOYSA-N	PKJXGJFHFAVEAG	Cc1nn(C2CCOCC2)c(C(=O)NCc2ccccc2Cl)c1	Cc1nn(C2CCOCC2)c(C(=O)NCc2ccccc2Cl)c1	Z2697360261	['Z2697360261', 'N-[(2-chlorophenyl)methyl]-3-methyl-1-(oxan-4-yl)-1H-pyrazole-5-carboxamide', 'Z2697360261', 'N-[(2-chlorophenyl)methyl]-3-methyl-1-(oxan-4-yl)-1H-pyrazole-5-carboxamide', None]	333.124405	2.962290000000001	positive	enamdisc	pluskal_enamine_5010_C21_id
DYGWPOFIHDNJRU-UHFFFAOYSA-N	DYGWPOFIHDNJRU	Cc1c(S(=O)(=O)NCC2(N3CCOCC3)CC2)cc(C(=O)O)cc1Cl	Cc1c(S(=O)(=O)NCC2(N3CCOCC3)CC2)cc(C(=O)O)cc1Cl	3-chloro-4-methyl-5-({[1-(morpholin-4-yl)cyclopropyl]methyl}sulfamoyl)benzoic acid	['3-chloro-4-methyl-5-({[1-(morpholin-4-yl)cyclopropyl]methyl}sulfamoyl)benzoic acid']	388.08597	1.2722900000000004	both	enamdisc	pluskal_enamine_5010_C21_id
ZWFOFWWNDRXXBG-UHFFFAOYSA-N	ZWFOFWWNDRXXBG	O=C(NCc1ccccc1)c1cc(-c2ccccc2)nnc1	O=C(NCc1ccccc1)c1cc(-c2ccccc2)nnc1	Z2168771046	['Z2168771046' 'N-benzyl-6-phenylpyridazine-4-carboxamide']	289.121512	2.5841600000000007	both	enamdisc	pluskal_enamine_5010_C21_id
UBTPRLUKKQUXLN-UHFFFAOYSA-N	UBTPRLUKKQUXLN	COC(=O)c1c2sccc2c(NCCCNC(C)=O)nc1	COC(=O)c1c2sccc2c(NCCCNC(C)=O)nc1	Z3647057011	['Z3647057011', 'methyl 4-[(3-acetamidopropyl)amino]thieno[3,2-c]pyridine-7-carboxylate', 'Z3647057011', 'methyl 4-[(3-acetamidopropyl)amino]thieno[3,2-c]pyridine-7-carboxylate', None]	307.099062	1.1572599999999995	both	enamdisc	pluskal_enamine_5010_C21_id
WIXXXJAQWAPLSY-UHFFFAOYSA-N	WIXXXJAQWAPLSY	Cc1c(C(NC(=O)NC2CCC(O)CC2)C(C)C)oc2ccccc12	Cc1c(C(NC(=O)NC2CCC(O)CC2)C(C)C)oc2ccccc12	SCHEMBL24756339	['SCHEMBL24756339', 'Z1507437198', '3-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea', 'SCHEMBL24756339', '3-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea', None]	344.209993	3.503180000000002	both	enamdisc	pluskal_enamine_5010_C21_id
MXIGPZWVACCVQU-WSUMQKFRSA-N	MXIGPZWVACCVQU	O=C(Nc1cc(C(F)(F)F)no1)C1C2COCC21	O=C(Nc1cc(C(F)(F)F)no1)C1[C@H]2COC[C@@H]12	Z2658686310	['Z2658686310', '(1R,5S,6R)-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide', 'Z2658686310', '(1R,5S,6R)-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide', None]	262.056527	1.08898	negative	enamdisc	pluskal_enamine_5010_C22_id
IACQTQPPSXHFPL-UHFFFAOYSA-N	IACQTQPPSXHFPL	Fc1ccc(OCc2noc(C3CC34CCNC4)n2)cc1	Fc1ccc(OCc2noc(C3CC34CCNC4)n2)cc1	Z2412858761	['Z2412858761', '1-{3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl}-5-azaspiro[2.4]heptane', 'Z2412858761', '1-{3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl}-5-azaspiro[2.4]heptane', None]	289.122655	1.68287	positive	enamdisc	pluskal_enamine_5010_C22_id
VHHSIOMKYFCGIW-UHFFFAOYSA-N	VHHSIOMKYFCGIW	CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1	CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1	Z2784312542	['Z2784312542', '1-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-({spiro[2.5]octan-6-yl}methyl)piperidine-4-carboxamide', 'Z2784312542', '1-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-({spiro[2.5]octan-6-yl}methyl)piperidine-4-carboxamide', None]	344.257612	2.48729	positive	enamdisc	pluskal_enamine_5010_C22_id
SDXZTXWCDLZXKN-UHFFFAOYSA-N	SDXZTXWCDLZXKN	Cc1c(-c2ccc(Cl)cc2)oc(CN2CC(=O)N(C)C(C)C2)n1	Cc1c(-c2ccc(Cl)cc2)oc(CN2CC(=O)N(C)C(C)C2)n1	4-{[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl}-1,6-dimethylpiperazin-2-one	['4-{[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl}-1,6-dimethylpiperazin-2-one']	333.124405	2.4764800000000005	positive	enamdisc	pluskal_enamine_5010_C22_id
VBTOXZVDGDXIRW-UHFFFAOYSA-N	VBTOXZVDGDXIRW	Cn1ncc2c(NCCc3c(F)c(F)c(F)cc3)ncnc21	Cn1ncc2c(NCCc3c(F)c(F)c(F)cc3)ncnc21	1-methyl-N-[2-(2,3,4-trifluorophenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine	['1-methyl-N-[2-(2,3,4-trifluorophenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine']	307.10448	1.57146	both	enamdisc	pluskal_enamine_5010_C22_id
MLSOGWZQCWJAER-UHFFFAOYSA-N	MLSOGWZQCWJAER	COc1c(C(=O)N2CCC3(NC(=O)CCNC(N)=O)CCCC23)ccc(C)c1	COc1c(C(=O)N2CCC3(NC(=O)CCNC(N)=O)CCCC23)ccc(C)c1	3-(carbamoylamino)-N-[1-(2-methoxy-4-methylbenzoyl)-octahydrocyclopenta[b]pyrrol-3a-yl]propanamide	['3-(carbamoylamino)-N-[1-(2-methoxy-4-methylbenzoyl)-octahydrocyclopenta[b]pyrrol-3a-yl]propanamide']	388.211055	0.7435900000000009	both	enamdisc	pluskal_enamine_5010_C22_id
KPYFLRGDBWXAJB-UHFFFAOYSA-N	KPYFLRGDBWXAJB	CS(=O)(=O)c1cnc(N2CCCC(Cn3ccnn3)C2)cc1	CS(=O)(=O)c1cnc(N2CCCC(Cn3ccnn3)C2)cc1	Z2091948198	['Z2091948198', '5-methanesulfonyl-2-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyridine', 'Z2091948198', '5-methanesulfonyl-2-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyridine', None]	321.125946	0.5045799999999991	both	enamdisc	pluskal_enamine_5010_C22_id
WPOCDSZGKZVBGY-UHFFFAOYSA-N	WPOCDSZGKZVBGY	O=C(NC1CCOC2(CCCCC2)C1)N1CCCC(Cn2ccnn2)C1	O=C(NC1CCOC2(CCCCC2)C1)N1CCCC(Cn2ccnn2)C1	N-{1-oxaspiro[5.5]undecan-4-yl}-3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide	['N-{1-oxaspiro[5.5]undecan-4-yl}-3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide']	361.247775	2.581600000000001	both	enamdisc	pluskal_enamine_5010_C22_id
NNUTWBIIDJMERY-UHFFFAOYSA-N	NNUTWBIIDJMERY	CC(=O)Nc1cccc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)c1	CC(=O)Nc1cccc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)c1	AKOS034320714	['AKOS034320714', 'Z433135068', 'N-[3-[[(1-morpholin-4-ylcyclohexyl)methylcarbamoylamino]methyl]phenyl]acetamide', 'N-(3-{[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)amino]methyl}phenyl)acetamide', 'AKOS034320714', 'N-(3-{[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)amino]methyl}phenyl)acetamide', None]	388.247441	2.0439799999999995	both	enamdisc	pluskal_enamine_5010_D3_id
BUANWKNWNPOHEZ-UHFFFAOYSA-N	BUANWKNWNPOHEZ	Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1	Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1	Z827262894	['Z827262894', 'N-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]-5-methylpyrazine-2-carboxamide', 'Z827262894', 'N-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]-5-methylpyrazine-2-carboxamide', None]	307.14331	2.06479	both	enamdisc	pluskal_enamine_5010_D3_id
RDGIQCKEBGKPJJ-UHFFFAOYSA-N	RDGIQCKEBGKPJJ	CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(F)cc3)n2)cc1	CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(F)cc3)n2)cc1	Z371852132	['Z371852132', 'N-(4-{2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl}phenyl)methanesulfonamide', 'Z371852132', 'N-(4-{2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl}phenyl)methanesulfonamide', None]	362.055898	3.041450000000001	both	enamdisc	pluskal_enamine_5010_D3_id
XMGPOSZATRPYIH-FFPFEORLSA-N	XMGPOSZATRPYIH	CCc1ccccc1C1CC1C(=O)N1CCS(=O)(=O)CC1C	CCc1ccccc1[C@@H]1C[C@H]1C(=O)N1CCS(=O)(=O)CC1C	Z2018502615	['Z2018502615', '4-[(1R,2R)-2-(2-ethylphenyl)cyclopropanecarbonyl]-3-methyl-1lambda6-thiomorpholine-1,1-dione', 'Z2018502615', '4-[(1R,2R)-2-(2-ethylphenyl)cyclopropanecarbonyl]-3-methyl-1lambda6-thiomorpholine-1,1-dione', None]	321.139865	1.88858	missing	enamdisc	pluskal_enamine_5010_D3_id
SJSBYVUENUMJAE-UHFFFAOYSA-N	SJSBYVUENUMJAE	COc1c(NC(=O)N2CCC(O)(C(F)(F)F)CC2)cc(C)cn1	COc1c(NC(=O)N2CCC(O)(C(F)(F)F)CC2)cc(C)cn1	Z1589601141	['Z1589601141', '4-hydroxy-N-(2-methoxy-5-methylpyridin-3-yl)-4-(trifluoromethyl)piperidine-1-carboxamide', 'Z1589601141', '4-hydroxy-N-(2-methoxy-5-methylpyridin-3-yl)-4-(trifluoromethyl)piperidine-1-carboxamide', None]	333.130026	1.4219899999999996	both	enamdisc	pluskal_enamine_5010_D3_id
HOAQPQKOUAFOJG-UHFFFAOYSA-N	HOAQPQKOUAFOJG	Cc1cc(OC(C)C(=O)NC2CCS(=O)(=O)CC2)c(Cl)cc1	Cc1cc(OC(C)C(=O)NC2CCS(=O)(=O)CC2)c(Cl)cc1	Z649793532	['Z649793532', '2-(2-chloro-5-methylphenoxy)-N-(1,1-dioxo-1lambda6-thian-4-yl)propanamide', 'Z649793532', '2-(2-chloro-5-methylphenoxy)-N-(1,1-dioxo-1lambda6-thian-4-yl)propanamide', None]	345.080157	1.592	negative	enamdisc	pluskal_enamine_5010_D3_id
DTVRMEZSCKNRIG-UHFFFAOYSA-N	DTVRMEZSCKNRIG	COC1CC(N(C)C(=O)C2(S(C)(=O)=O)CCCC2)C1	COC1CC(N(C)C(=O)C2(S(C)(=O)=O)CCCC2)C1	Z2088125144	['Z2088125144', '1-methanesulfonyl-N-methyl-N-[(1s,3s)-3-methoxycyclobutyl]cyclopentane-1-carboxamide', 'Z2088125144', '1-methanesulfonyl-N-methyl-N-[(1s,3s)-3-methoxycyclobutyl]cyclopentane-1-carboxamide', None]	289.134779	0.9795999999999994	positive	enamdisc	pluskal_enamine_5010_D3_id
UNUYKFNORZWJLG-UHFFFAOYSA-N	UNUYKFNORZWJLG	Cn1c(NCc2cscn2)nc2c1cccc2F	Cn1c(NCc2cscn2)nc2c1cccc2F	4-fluoro-1-methyl-N-[(1,3-thiazol-4-yl)methyl]-1H-1,3-benzodiazol-2-amine	['4-fluoro-1-methyl-N-[(1,3-thiazol-4-yl)methyl]-1H-1,3-benzodiazol-2-amine']	262.068846	1.91726	positive	enamdisc	pluskal_enamine_5010_D3_id
DJSPRUVUQXUIMG-UHFFFAOYSA-N	DJSPRUVUQXUIMG	CCCc1nc(C(=O)N2CCOCC23CCOC3)nn1-c1ccccc1Cl	CCCc1nc(C(=O)N2CCOCC23CCOC3)nn1-c1ccccc1Cl	Z1995550749	['Z1995550749', '6-[1-(2-chlorophenyl)-5-propyl-1H-1,2,4-triazole-3-carbonyl]-2,9-dioxa-6-azaspiro[4.5]decane', 'Z1995550749', '6-[1-(2-chlorophenyl)-5-propyl-1H-1,2,4-triazole-3-carbonyl]-2,9-dioxa-6-azaspiro[4.5]decane', None]	390.145868	2.20527	positive	enamdisc	pluskal_enamine_5010_D4_id
LQFLCTIUPZJJSY-GZBFAFLISA-N	LQFLCTIUPZJJSY	Cc1noc(C2CC(O)C(CNC(=O)Cc3ccc(F)cc3)C2)n1	Cc1noc([C@H]2C[C@H](CNC(=O)Cc3ccc(F)cc3)[C@H](O)C2)n1	Z2764024196	['Z2764024196', '2-(4-fluorophenyl)-N-{[(1R,2R,4S)-2-hydroxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopentyl]methyl}acetamide', 'Z2764024196', '2-(4-fluorophenyl)-N-{[(1R,2R,4S)-2-hydroxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopentyl]methyl}acetamide', None]	333.14887	1.5663899999999995	both	enamdisc	pluskal_enamine_5010_D4_id
UGUFFLQGBXULHL-UHFFFAOYSA-N	UGUFFLQGBXULHL	O=C(C1CC(c2ccccc2)=NO1)N1CCCC1c1cnccc1	O=C(C1CC(c2ccccc2)=NO1)N1CCCC1c1cnccc1	AKOS034562398	['AKOS034562398', 'Z743389612', '(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone', '3-[1-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]pyridine', 'AKOS034562398', '3-[1-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]pyridine', None]	321.147727	2.8288800000000007	positive	enamdisc	pluskal_enamine_5010_D4_id
DTZQFZOMSDCSDC-UHFFFAOYSA-N	DTZQFZOMSDCSDC	CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1	CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1	Z2974308305	['Z2974308305', '3-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1-{1-oxaspiro[4.5]decan-4-yl}urea', 'Z2974308305', '3-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1-{1-oxaspiro[4.5]decan-4-yl}urea', None]	307.189592	2.4185800000000004	both	enamdisc	pluskal_enamine_5010_D4_id
ZDEYODSCJLVPDA-UHFFFAOYSA-N	ZDEYODSCJLVPDA	O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1	O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1	AKOS033267450	['AKOS033267450', 'Z1334660281', '1-cyclopropyl-4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-2-one', 'AKOS033267450', '1-cyclopropyl-4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-2-one', None]	345.094726	1.96127	positive	enamdisc	pluskal_enamine_5010_D4_id
OWEAIMKBNSJDFG-UHFFFAOYSA-N	OWEAIMKBNSJDFG	CCC(NC(=O)c1noc(C2CC2)c1)(C(=O)OC)c1ccc(Cl)cc1	CCC(NC(=O)c1noc(C2CC2)c1)(C(=O)OC)c1ccc(Cl)cc1	Z2091742707	['Z2091742707', 'methyl 2-(4-chlorophenyl)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)formamido]butanoate', 'Z2091742707', 'methyl 2-(4-chlorophenyl)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)formamido]butanoate', None]	362.103335	3.249570000000002	positive	enamdisc	pluskal_enamine_5010_D4_id
MNWUUCXDHAHXNK-UHFFFAOYSA-N	MNWUUCXDHAHXNK	O=C1CCC(NC(=O)COc2ccccc2)C(=O)N1	O=C1CCC(NC(=O)COc2ccccc2)C(=O)N1	AKOS015298380	"['AKOS015298380' 'Z1269640186'
 'N-(2,6-dioxopiperidin-3-yl)-2-phenoxyacetamide']"	262.095357	-0.4756099999999998	negative	enamdisc	pluskal_enamine_5010_D4_id
LIYXQUKKKYBUJJ-UHFFFAOYSA-N	LIYXQUKKKYBUJJ	COC(=O)c1c(NC(=O)CN(C)C)c2ccccc2n1C	COC(=O)c1c(NC(=O)CN(C)C)c2ccccc2n1C	Z3071537228	['Z3071537228', 'methyl 3-[2-(dimethylamino)acetamido]-1-methyl-1H-indole-2-carboxylate', 'Z3071537228', 'methyl 3-[2-(dimethylamino)acetamido]-1-methyl-1H-indole-2-carboxylate', None]	289.142641	0.6012599999999995	positive	enamdisc	pluskal_enamine_5010_D4_id
APLJMYJQHDDXIW-UHFFFAOYSA-N	APLJMYJQHDDXIW	CCOc1cc(F)ccc1NC(=O)C(C)N1C(=O)C2CCCCC2C1=O	CCOc1cc(F)ccc1NC(=O)C(C)N1C(=O)C2CCCCC2C1=O	2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-N-(2-ethoxy-4-fluorophenyl)propanamide	['2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-N-(2-ethoxy-4-fluorophenyl)propanamide']	362.164185	1.88358	positive	enamdisc	pluskal_enamine_5010_D5_id
UNIGPLNPRHNMRQ-UHFFFAOYSA-N	UNIGPLNPRHNMRQ	O=C(Cn1cnnn1)N1CCc2ccccc2C1Cc1ccccc1	O=C(Cn1cnnn1)N1CCc2ccccc2C1Cc1ccccc1	Z1524785336	['Z1524785336', '1-(1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one', 'Z1524785336', '1-(1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one', None]	333.15896	1.87767	positive	enamdisc	pluskal_enamine_5010_D5_id
MTFYRFJKKFQIPU-UHFFFAOYSA-N	MTFYRFJKKFQIPU	COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2	COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2	Z1510959195	['Z1510959195', 'N-(2,2-dimethyloxan-4-yl)-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide', 'Z1510959195', 'N-(2,2-dimethyloxan-4-yl)-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide', None]	321.157623	0.7118600000000004	both	enamdisc	pluskal_enamine_5010_D5_id
CGNDJCIFNQKZJS-UHFFFAOYSA-N	CGNDJCIFNQKZJS	CC1(C)CC(NC(=O)NCc2cc(F)ccc2)CC(C)(C)N1	CC1(C)CC(NC(=O)NCc2cc(F)ccc2)CC(C)(C)N1	Z370027144	['Z370027144', '1-[(3-fluorophenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea', 'Z370027144', '1-[(3-fluorophenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea', None]	307.205991	2.879390000000001	both	enamdisc	pluskal_enamine_5010_D5_id
YOUURFLRCQAMQX-UHFFFAOYSA-N	YOUURFLRCQAMQX	N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1	N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1	Z327539284	['Z327539284', '3-{[(1-cyclopentyl-6-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]methyl}-4-fluorobenzonitrile', 'Z327539284', '3-{[(1-cyclopentyl-6-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]methyl}-4-fluorobenzonitrile', None]	345.094726	3.587130000000002	both	enamdisc	pluskal_enamine_5010_D5_id
JEXRPJIDCMJTJF-UHFFFAOYSA-N	JEXRPJIDCMJTJF	O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1	O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1	AKOS020912662	['AKOS020912662', 'Z1525617575', '2-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]acetic acid', 'AKOS020912662', '2-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]acetic acid', None]	289.14895	2.5252000000000008	both	enamdisc	pluskal_enamine_5010_D5_id
YXLLXGXHFMIPEF-UHFFFAOYSA-N	YXLLXGXHFMIPEF	CC(Cn1cccn1)(NC(=O)C1CC=CC1)C(N)=O	CC(Cn1cccn1)(NC(=O)C1CC=CC1)C(N)=O	Z2965375942	['Z2965375942', '2-[(cyclopent-3-en-1-yl)formamido]-2-methyl-3-(1H-pyrazol-1-yl)propanamide', 'Z2965375942', '2-[(cyclopent-3-en-1-yl)formamido]-2-methyl-3-(1H-pyrazol-1-yl)propanamide', None]	262.142976	0.2095000000000001	both	enamdisc	pluskal_enamine_5010_D5_id
PJWHEZLDKGCROW-UHFFFAOYSA-N	PJWHEZLDKGCROW	Cc1c(OC2CCN(S(=O)(=O)c3c4CCCCc4nn3C)CC2)nccc1	Cc1c(OC2CCN(S(=O)(=O)c3c4CCCCc4nn3C)CC2)nccc1	Z2774137011	['Z2774137011', '2-methyl-3-({4-[(3-methylpyridin-2-yl)oxy]piperidin-1-yl}sulfonyl)-4,5,6,7-tetrahydro-2H-indazole', 'Z2774137011', '2-methyl-3-({4-[(3-methylpyridin-2-yl)oxy]piperidin-1-yl}sulfonyl)-4,5,6,7-tetrahydro-2H-indazole', None]	390.172562	1.4998699999999996	positive	enamdisc	pluskal_enamine_5010_D5_id
QTIIGPFIXNEYLR-UHFFFAOYSA-N	QTIIGPFIXNEYLR	O=C(Nc1c(N2CCOCC2)nccc1)NC1CC1	O=C(Nc1c(N2CCOCC2)nccc1)NC1CC1	Z807319844	['Z807319844', '3-cyclopropyl-1-[2-(morpholin-4-yl)pyridin-3-yl]urea', 'Z807319844', '3-cyclopropyl-1-[2-(morpholin-4-yl)pyridin-3-yl]urea', None]	262.142976	0.4408799999999995	both	enamdisc	pluskal_enamine_5010_D6_id
PZFMGLMABDYWHX-UHFFFAOYSA-N	PZFMGLMABDYWHX	Cc1cc(CCC(=O)Nc2ccc(Nc3ncccn3)cc2)cnc1	Cc1cc(CCC(=O)Nc2ccc(Nc3ncccn3)cc2)cnc1	Z2206886287	['Z2206886287', '3-(5-methylpyridin-3-yl)-N-[4-(pyrimidin-2-ylamino)phenyl]propanamide', '3-(5-methylpyridin-3-yl)-N-{4-[(pyrimidin-2-yl)amino]phenyl}propanamide', 'Z2206886287', '3-(5-methylpyridin-3-yl)-N-{4-[(pyrimidin-2-yl)amino]phenyl}propanamide', None]	333.15896	2.24367	both	enamdisc	pluskal_enamine_5010_D6_id
MDYAQEHWGFQOMI-UHFFFAOYSA-N	MDYAQEHWGFQOMI	O=S(=O)(Nc1cccc2c1OCCC2)c1cc2c(cc1)OCCC2	O=S(=O)(Nc1cccc2c1OCCC2)c1cc2c(cc1)OCCC2	AKOS031140726	['AKOS031140726', 'Z1578777812', 'N-(3,4-dihydro-2H-1-benzopyran-8-yl)-3,4-dihydro-2H-1-benzopyran-6-sulfonamide', 'AKOS031140726', 'N-(3,4-dihydro-2H-1-benzopyran-8-yl)-3,4-dihydro-2H-1-benzopyran-6-sulfonamide', None]	345.103479	1.61454	positive	enamdisc	pluskal_enamine_5010_D6_id
BCMYVDDEDIMRQU-XTLGRWLVSA-N	BCMYVDDEDIMRQU	CC1CN(C(=O)NC2CCC3CCCCC3C2)CC1C(N)=O	C[C@@H]1CN(C(=O)NC2CCC3CCCCC3C2)C[C@H]1C(N)=O	Z2056866495	['Z2056866495', '(3S,4S)-N1-(decahydronaphthalen-2-yl)-4-methylpyrrolidine-1,3-dicarboxamide', 'Z2056866495', '(3S,4S)-N1-(decahydronaphthalen-2-yl)-4-methylpyrrolidine-1,3-dicarboxamide', None]	307.225977	2.1081	both	enamdisc	pluskal_enamine_5010_D6_id
QLVSJPSXJDUERN-UHFFFAOYSA-N	QLVSJPSXJDUERN	Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1	Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1	1-methyl-N-{[2-(1-methyl-1H-pyrazol-4-yl)oxolan-2-yl]methyl}-1H-imidazole-4-carboxamide	['1-methyl-N-{[2-(1-methyl-1H-pyrazol-4-yl)oxolan-2-yl]methyl}-1H-imidazole-4-carboxamide']	289.153875	0.4798799999999994	positive	enamdisc	pluskal_enamine_5010_D6_id
UYZSNPROGLSFPV-UHFFFAOYSA-N	UYZSNPROGLSFPV	CCNS(=O)(=O)c1cc(C(=O)N2CCCCC2c2ccnn2C)c(C)cc1	CCNS(=O)(=O)c1cc(C(=O)N2CCCCC2c2ccnn2C)c(C)cc1	Z1987953307	['Z1987953307', 'N-ethyl-4-methyl-3-[2-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]benzene-1-sulfonamide', 'Z1987953307', 'N-ethyl-4-methyl-3-[2-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]benzene-1-sulfonamide', None]	390.172562	2.12198	both	enamdisc	pluskal_enamine_5010_D6_id
AOBZHPDZFLHRKN-UHFFFAOYSA-N	AOBZHPDZFLHRKN	CCc1ccc(C2CNCCN2C(=O)c2n[nH]c(=O)c3ccccc23)cc1	CCc1ccc(C2CNCCN2C(=O)c2n[nH]c(=O)c3ccccc23)cc1	Z2451807151	['Z2451807151', '4-[2-(4-ethylphenyl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one', 'Z2451807151', '4-[2-(4-ethylphenyl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one', None]	362.174276	2.5795400000000006	positive	enamdisc	pluskal_enamine_5010_D6_id
YDPZXBWHEXLZLZ-UHFFFAOYSA-N	YDPZXBWHEXLZLZ	O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1	O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1	Z2483014970	['Z2483014970', '4-[2-Hydroxy-3-(8-oxa-5-azaspiro[3.5]nonan-5-yl)propoxy]benzoic acid', '4-(2-hydroxy-3-{8-oxa-5-azaspiro[3.5]nonan-5-yl}propoxy)benzoic acid', 'Z2483014970', '4-(2-hydroxy-3-{8-oxa-5-azaspiro[3.5]nonan-5-yl}propoxy)benzoic acid', None]	321.157623	0.8622799999999999	positive	enamdisc	pluskal_enamine_5010_D6_id
SXXNNHISICYZBM-ZDUSSCGKSA-N	SXXNNHISICYZBM	Cn1cnc(CNC(=O)N2CCCC2COc2ccc(F)cc2)n1	Cn1cnc(CNC(=O)N2CCC[C@H]2COc2ccc(F)cc2)n1	Z2972402271	['Z2972402271', '(2S)-2-[(4-fluorophenoxy)methyl]-N-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide', 'Z2972402271', '(2S)-2-[(4-fluorophenoxy)methyl]-N-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide', None]	333.160103	1.1900799999999994	positive	enamdisc	pluskal_enamine_5010_D7_id
IQANSWHWYKZZMN-UHFFFAOYSA-N	IQANSWHWYKZZMN	c1ccc(-c2nc3ncnn3c(N3CCC4(CCO4)CC3)c2)cc1	c1ccc(-c2nc3ncnn3c(N3CCC4(CCO4)CC3)c2)cc1	Z2000276139	['Z2000276139', '7-{5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-1-oxa-7-azaspiro[3.5]nonane', 'Z2000276139', '7-{5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-1-oxa-7-azaspiro[3.5]nonane', None]	321.15896	1.5757599999999996	positive	enamdisc	pluskal_enamine_5010_D7_id
VLVIQCFTPNSNRS-PQDIPPBSSA-N	VLVIQCFTPNSNRS	Cc1cc(=O)[nH]c(NC2CC(Cn3cccn3)CC2O)n1	Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1	Z3686298941	['Z3686298941', 'rac-2-{[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]amino}-6-methylpyrimidin-4-ol', 'Z3686298941', 'rac-2-{[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]amino}-6-methylpyrimidin-4-ol', None]	289.153875	0.99099	both	enamdisc	pluskal_enamine_5010_D7_id
CMKZZOBIVPPHGO-UHFFFAOYSA-N	CMKZZOBIVPPHGO	CC(NC(=O)N1CCCC1C(=O)NC1CC1)C1CCCCC1	CC(NC(=O)N1CCCC1C(=O)NC1CC1)C1CCCCC1	Z1512985545	['Z1512985545', 'N1-(1-cyclohexylethyl)-N2-cyclopropylpyrrolidine-1,2-dicarboxamide', 'Z1512985545', 'N1-(1-cyclohexylethyl)-N2-cyclopropylpyrrolidine-1,2-dicarboxamide', None]	307.225977	2.4078	both	enamdisc	pluskal_enamine_5010_D7_id
YWTHUBVLFSXKFI-UHFFFAOYSA-N	YWTHUBVLFSXKFI	CC(NC(=O)N1CCC(c2ccc(O)cc2)CC1)c1cc(OC(F)F)ccc1	CC(NC(=O)N1CCC(c2ccc(O)cc2)CC1)c1cc(OC(F)F)ccc1	Z511928206	['Z511928206', 'N-{1-[3-(difluoromethoxy)phenyl]ethyl}-4-(4-hydroxyphenyl)piperidine-1-carboxamide', 'Z511928206', 'N-{1-[3-(difluoromethoxy)phenyl]ethyl}-4-(4-hydroxyphenyl)piperidine-1-carboxamide', None]	390.175499	3.6095600000000014	both	enamdisc	pluskal_enamine_5010_D7_id
BYHAEYKWLAHVLA-UHFFFAOYSA-N	BYHAEYKWLAHVLA	CC1CC(NC(=O)c2cc(CN)ncc2)CCN1C	CC1CC(NC(=O)c2cc(CN)ncc2)CCN1C	Z1478149159	['Z1478149159', '2-(aminomethyl)-N-(1,2-dimethylpiperidin-4-yl)pyridine-4-carboxamide', 'Z1478149159', '2-(aminomethyl)-N-(1,2-dimethylpiperidin-4-yl)pyridine-4-carboxamide', None]	262.179361	0.6433800000000003	positive	enamdisc	pluskal_enamine_5010_D7_id
HOWXGZGWXLFNHF-UHFFFAOYSA-N	HOWXGZGWXLFNHF	O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1	O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1	Z1474292308	['Z1474292308', 'N-(2,6-dioxopiperidin-3-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide', 'Z1474292308', 'N-(2,6-dioxopiperidin-3-yl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide', None]	345.112484	0.8999699999999999	both	enamdisc	pluskal_enamine_5010_D7_id
ITGCRUCWVUGPNO-UHFFFAOYSA-N	ITGCRUCWVUGPNO	COc1nc(C(=O)N2CCN(c3c(C)ccnc3)CC2)cc2ccccc12	COc1nc(C(=O)N2CCN(c3c(C)ccnc3)CC2)cc2ccccc12	AKOS033716633	['AKOS033716633', 'Z1985538282', '(1-Methoxyisoquinolin-3-yl)-[4-(4-methylpyridin-3-yl)piperazin-1-yl]methanone', '1-methoxy-3-[4-(4-methylpyridin-3-yl)piperazine-1-carbonyl]isoquinoline', 'AKOS033716633', '1-methoxy-3-[4-(4-methylpyridin-3-yl)piperazine-1-carbonyl]isoquinoline', None]	362.174276	1.5283599999999995	positive	enamdisc	pluskal_enamine_5010_D7_id
XMMLYQLRUCNHBI-UHFFFAOYSA-N	XMMLYQLRUCNHBI	O=C(Cn1c(=O)sc2ccccc21)N1CCN(C(=O)C2CC2)CC1	O=C(Cn1c(=O)sc2ccccc21)N1CCN(C(=O)C2CC2)CC1	AKOS033203716	['AKOS033203716', 'Z1262261742', '3-[2-(4-cyclopropanecarbonylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-benzothiazol-2-one', 'AKOS033203716', '3-[2-(4-cyclopropanecarbonylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-benzothiazol-2-one', None]	345.114712	1.61527	positive	enamdisc	pluskal_enamine_5010_D8_id
LBNSYGMQXHKLCN-UHFFFAOYSA-N	LBNSYGMQXHKLCN	CCOc1ccccc1C(=O)N1CCOC2CCCCC21	CCOc1ccccc1C(=O)N1CCOC2CCCCC21	AKOS034418675	['AKOS034418675', '4-(2-ethoxybenzoyl)-octahydro-2H-1,4-benzoxazine', 'AKOS034418675', '4-(2-ethoxybenzoyl)-octahydro-2H-1,4-benzoxazine', None]	289.167794	2.35178	positive	enamdisc	pluskal_enamine_5010_D8_id
DSRNNYNJEGVTFA-UHFFFAOYSA-N	DSRNNYNJEGVTFA	COc1ncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1	COc1ncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1	Z2067334510	['Z2067334510', '4-(6-methoxypyridine-3-sulfonamido)benzoic acid', 'Z2067334510', '4-(6-methoxypyridine-3-sulfonamido)benzoic acid', None]	308.046692	0.5834599999999996	negative	enamdisc	pluskal_enamine_5010_D8_id
VWCYWVLBNCPCHL-UHFFFAOYSA-N	VWCYWVLBNCPCHL	CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1	CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1	AKOS033382380	['AKOS033382380', 'Z1500145423', 'N-(4-ethyl-3-fluorophenyl)-2,4-dioxo-3-(propan-2-yl)-1,3,7-triazaspiro[4.4]nonane-7-carboxamide', 'AKOS033382380', 'N-(4-ethyl-3-fluorophenyl)-2,4-dioxo-3-(propan-2-yl)-1,3,7-triazaspiro[4.4]nonane-7-carboxamide', None]	362.175419	1.88938	both	enamdisc	pluskal_enamine_5010_D8_id
AMUVESSHHSFNDR-UHFFFAOYSA-N	AMUVESSHHSFNDR	Cc1cc(N2CCC(NC(=O)C(Oc3ccccc3)c3ccccc3)CC2)n[nH]1	Cc1cc(N2CCC(NC(=O)C(Oc3ccccc3)c3ccccc3)CC2)n[nH]1	Z1787841500	['Z1787841500', 'N-[1-(3-methyl-1H-pyrazol-5-yl)piperidin-4-yl]-2-phenoxy-2-phenylacetamide', 'Z1787841500', 'N-[1-(3-methyl-1H-pyrazol-5-yl)piperidin-4-yl]-2-phenoxy-2-phenylacetamide', None]	390.205576	2.67098	both	enamdisc	pluskal_enamine_5010_D8_id
VBUDIQDAJVXXFV-UHFFFAOYSA-N	VBUDIQDAJVXXFV	O=C(NCc1cnc(-n2cnc3ccccc32)cc1)NC1CCC1	O=C(NCc1cnc(-n2cnc3ccccc32)cc1)NC1CCC1	1-{[6-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-cyclobutylurea	['1-{[6-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-cyclobutylurea']	321.15896	2.09906	both	enamdisc	pluskal_enamine_5010_D8_id
LQRZOIRCRKCHGF-UHFFFAOYSA-N	LQRZOIRCRKCHGF	Cc1n[nH]c(C)c1C(C)CC(=O)N1CCc2c(F)ccc(F)c2C1	Cc1n[nH]c(C)c1C(C)CC(=O)N1CCc2c(F)ccc(F)c2C1	Z1548638942	['Z1548638942', '1-(5,8-difluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one', 'Z1548638942', '1-(5,8-difluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one', None]	333.165269	3.1096900000000014	positive	enamdisc	pluskal_enamine_5010_D8_id
DRSGUIBUCIOAOO-UHFFFAOYSA-N	DRSGUIBUCIOAOO	CN(C(C)(C)C(=O)O)S(=O)(=O)c1cccs1	CN(C(C)(C)C(=O)O)S(=O)(=O)c1cccs1	AKOS012114238	['AKOS012114238', 'Z1021333100', '2-methyl-2-[methyl(thiophen-2-ylsulfonyl)amino]propanoic acid', '2-methyl-2-(N-methylthiophene-2-sulfonamido)propanoic acid', 'AKOS012114238', '2-methyl-2-(N-methylthiophene-2-sulfonamido)propanoic acid', None]	263.0286	1.1237899999999998	negative	enamdisc	pluskal_enamine_5010_D8_id
OYUIBHSBLOYMGH-UHFFFAOYSA-N	OYUIBHSBLOYMGH	CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1	CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1	AKOS026164517	['AKOS026164517', 'Z1609492864', '5-{[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamoyl}furan-2-carboxylic acid', 'AKOS026164517', '5-{[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamoyl}furan-2-carboxylic acid', None]	345.121237	1.4862399999999996	both	enamdisc	pluskal_enamine_5010_D9_id
QDJXYIIWMYOYRV-UHFFFAOYSA-N	QDJXYIIWMYOYRV	Cc1c(-c2ccc(CNCC(C)(O)CN3CCOCC3)o2)ccc(F)c1	Cc1c(-c2ccc(CNCC(C)(O)CN3CCOCC3)o2)ccc(F)c1	1-({[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl}amino)-2-methyl-3-(morpholin-4-yl)propan-2-ol	['1-({[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl}amino)-2-methyl-3-(morpholin-4-yl)propan-2-ol']	362.200571	2.0774799999999995	positive	enamdisc	pluskal_enamine_5010_D9_id
ZSXXLQZWYLMYGN-UHFFFAOYSA-N	ZSXXLQZWYLMYGN	CCOc1c(C)ccc(C(=O)N2CCC3(CCO3)CC2)c1	CCOc1c(C)ccc(C(=O)N2CCC3(CCO3)CC2)c1	7-(3-ethoxy-4-methylbenzoyl)-1-oxa-7-azaspiro[3.5]nonane	['7-(3-ethoxy-4-methylbenzoyl)-1-oxa-7-azaspiro[3.5]nonane']	289.167794	2.21699	positive	enamdisc	pluskal_enamine_5010_D9_id
VAXYCPWOQHCQOD-UHFFFAOYSA-N	VAXYCPWOQHCQOD	Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C	Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C	AKOS026398703	['AKOS026398703', '5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}furan-2-carboxylic acid', 'AKOS026398703', '5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}furan-2-carboxylic acid', None]	263.090606	0.7308799999999998	both	enamdisc	pluskal_enamine_5010_D9_id
SDMOOFZWQIKRRZ-UHFFFAOYSA-N	SDMOOFZWQIKRRZ	Cc1c(CNc2c3cc(-c4ccccc4)sc3ncn2)nco1	Cc1c(CNc2c3cc(-c4ccccc4)sc3ncn2)nco1	Z1539198504	['Z1539198504', 'N-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine', 'Z1539198504', 'N-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine', None]	322.088832	2.968350000000001	both	enamdisc	pluskal_enamine_5010_D9_id
WCWOJDDKBIJJRD-UONOGXRCSA-N	WCWOJDDKBIJJRD	O=C(O)C1CCC(C2CCN(C(=O)c3cnc4CCCn34)CC2)O1	O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1	Z2761296153	['Z2761296153', '(2R,5S)-5-(1-{5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carbonyl}piperidin-4-yl)oxolane-2-carboxylic acid', 'Z2761296153', '(2R,5S)-5-(1-{5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carbonyl}piperidin-4-yl)oxolane-2-carboxylic acid', None]	333.168856	1.2042799999999998	both	enamdisc	pluskal_enamine_5010_D9_id
KUUMERXXVOKONA-UHFFFAOYSA-N	KUUMERXXVOKONA	Cc1c(-c2ccccc2)nc(CCNC(=O)c2cnc(C(F)(F)F)cc2)s1	Cc1c(-c2ccccc2)nc(CCNC(=O)c2cnc(C(F)(F)F)cc2)s1	Z1333502175	['Z1333502175', 'N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide', 'Z1333502175', 'N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide', None]	391.096618	3.905960000000002	both	enamdisc	pluskal_enamine_5010_D9_id
FPFCRRITRMMMHG-UHFFFAOYSA-N	FPFCRRITRMMMHG	Cc1csc(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)n1	Cc1csc(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)n1	Z2504038039	['Z2504038039', '4-(4-methyl-1,3-thiazol-2-yl)-N-(1-methylcyclopropyl)benzene-1-sulfonamide', 'Z2504038039', '4-(4-methyl-1,3-thiazol-2-yl)-N-(1-methylcyclopropyl)benzene-1-sulfonamide', None]	308.06532	2.406580000000001	positive	enamdisc	pluskal_enamine_5010_D9_id
FJCTWEGGJYRAFI-UHFFFAOYSA-N	FJCTWEGGJYRAFI	NC(=O)c1nn2CC3(CCNCC3)OCc2c1	NC(=O)c1nn2CC3(CCNCC3)OCc2c1	EN300-1659207	"['EN300-1659207'
 ""4',7'-dihydrospiro[piperidine-4,6'-pyrazolo[3,2-c][1,4]oxazine]-2'-carboxamide""
 '2247102-77-6' '2247102-78-7'
 ""Spiro[4,7-dihydropyrazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-2-carboxamide;dihydrochloride""
 'EN300-6492159' 'Z3378579602'
 ""4',7'-dihydrospiro[piperidine-4,6'-pyrazolo[3,2-c][1,4]oxazine]-2'-carboxamide dihydrochloride""]"	236.127326	-0.4750200000000004	positive	enamdisc	pluskal_enamine_5010_D10_id
NDVXQYVNPGIZTL-UHFFFAOYSA-N	NDVXQYVNPGIZTL	Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1	Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1	N-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-4-yl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide	['N-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-4-yl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide']	333.191323	0.6674899999999999	positive	enamdisc	pluskal_enamine_5010_D10_id
PLWFATVWMKRMPJ-UHFFFAOYSA-N	PLWFATVWMKRMPJ	CC1(C)OCCC1NC(=O)c1ccc(C(=O)O)cc1	CC1(C)OCCC1NC(=O)c1ccc(C(=O)O)cc1	Z3009533625	['Z3009533625', '4-[(2,2-dimethyloxolan-3-yl)carbamoyl]benzoic acid', 'Z3009533625', '4-[(2,2-dimethyloxolan-3-yl)carbamoyl]benzoic acid', None]	263.115758	1.57268	both	enamdisc	pluskal_enamine_5010_D10_id
NVHASBCLVDEUQS-UHFFFAOYSA-N	NVHASBCLVDEUQS	COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1	COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1	Z1531277613	['Z1531277613', 'N-[2-(2-chlorophenoxy)pyridin-4-yl]-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide', 'Z1531277613', 'N-[2-(2-chlorophenoxy)pyridin-4-yl]-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide', None]	391.129884	2.2270700000000003	both	enamdisc	pluskal_enamine_5010_D10_id
OTWOWGOIMGYNKV-UHFFFAOYSA-N	OTWOWGOIMGYNKV	COCC(=O)N1CCN(C(=O)c2cc3c(cc2)C(=O)N(C)C3=O)CC1	COCC(=O)N1CCN(C(=O)c2cc3c(cc2)C(=O)N(C)C3=O)CC1	Z509564176	['Z509564176', '5-[4-(2-Methoxyacetyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione', '5-[4-(2-methoxyacetyl)piperazine-1-carbonyl]-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione', 'Z509564176', '5-[4-(2-methoxyacetyl)piperazine-1-carbonyl]-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione', None]	345.132471	-0.3209299999999992	positive	enamdisc	pluskal_enamine_5010_D10_id
IWYHGVRLBPMFLN-UHFFFAOYSA-N	IWYHGVRLBPMFLN	CNC(=O)C1CCCN(S(=O)(=O)c2c3occc3ccc2)C1	CNC(=O)C1CCCN(S(=O)(=O)c2c3occc3ccc2)C1	Z2276301657	['Z2276301657', '1-(1-benzofuran-7-sulfonyl)-N-methylpiperidine-3-carboxamide', 'Z2276301657', '1-(1-benzofuran-7-sulfonyl)-N-methylpiperidine-3-carboxamide', None]	322.098728	1.04307	both	enamdisc	pluskal_enamine_5010_D10_id
AHYKGFQPZAVMDS-UHFFFAOYSA-N	AHYKGFQPZAVMDS	CC1Cc2c(ccc(F)c2)C(C)N1C(=O)CCC(=O)N1CCC(O)CC1	CC1Cc2c(ccc(F)c2)C(C)N1C(=O)CCC(=O)N1CCC(O)CC1	AKOS031129708	['AKOS031129708', 'Z1571886412', '1-(6-fluoro-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione', 'AKOS031129708', '1-(6-fluoro-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione', None]	362.200571	2.31398	positive	enamdisc	pluskal_enamine_5010_D10_id
IQWIQEJCGYQZPL-UHFFFAOYSA-N	IQWIQEJCGYQZPL	CCN1CCCC1CNC(=O)C(=O)NCc1ccccc1	CCN1CCCC1CNC(=O)C(=O)NCc1ccccc1	BAS 07546664	"['BAS 07546664', ""N-benzyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]ethanediamide"", 'MLS000706413', 'CHEMBL1870489', 'HMS2732J07', 'AKOS000342355', 'AKOS022081273', 'SMR000288465', 'SR-01000365177', 'SR-01000365177-1', 'Z274781986', ""N'-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]ethanediamide"", 'BAS 07546664', ""N'-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]ethanediamide"", None]"	289.179027	0.8485900000000007	positive	enamdisc	pluskal_enamine_5010_D10_id
PIDIACKKIUSJQX-UHFFFAOYSA-N	PIDIACKKIUSJQX	Cc1nn(C)c(C)c1C(=O)NCCc1nc(C(=O)O)cs1	Cc1nn(C)c(C)c1C(=O)NCCc1nc(C(=O)O)cs1	AKOS015717810	['AKOS015717810', '2-{2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', 'AKOS015717810', '2-{2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)formamido]ethyl}-1,3-thiazole-4-carboxylic acid', None]	308.094311	0.89059	both	enamdisc	pluskal_enamine_5010_D11_id
YXAHXZSYBSQJEA-UHFFFAOYSA-N	YXAHXZSYBSQJEA	COc1ccccc1C(=O)Nc1nc2c(COCC2)s1	COc1ccccc1C(=O)Nc1nc2c(COCC2)s1	1396638-09-7	"['1396638-09-7'
 '2-methoxy-N-{4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-yl}benzamide'
 'N-(6,7-dihydro-4H-pyrano[4,3-d]thiazol-2-yl)-2-methoxybenzamide'
 'AKOS024545474' 'VU0541704-1' 'F6254-0088' 'Z1081397774'
 'N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-2-methoxybenzamide']"	290.072513	1.46955	positive	enamdisc	pluskal_enamine_5010_D11_id
BZAKNOHZISBJCQ-UHFFFAOYSA-N	BZAKNOHZISBJCQ	Cc1c(C(=O)O)ccc(NC(=O)C2CCOCC2)c1	Cc1c(C(=O)O)ccc(NC(=O)C2CCOCC2)c1	AKOS011099145	['AKOS011099145', '2-methyl-4-(oxane-4-carbonylamino)benzoic acid', 'Z877702384', '2-methyl-4-(oxane-4-amido)benzoic acid', 'AKOS011099145', '2-methyl-4-(oxane-4-amido)benzoic acid', None]	263.115758	1.56829	negative	enamdisc	pluskal_enamine_5010_D11_id
WXRZKRASWPKBTM-UHFFFAOYSA-N	WXRZKRASWPKBTM	CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1	CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1	Z2978245374	['Z2978245374', '1-[2-chloro-6-(cyclopropylmethoxy)benzoyl]-N-methylazetidine-3-carboxamide', 'Z2978245374', '1-[2-chloro-6-(cyclopropylmethoxy)benzoyl]-N-methylazetidine-3-carboxamide', None]	322.10842	1.4296799999999996	both	enamdisc	pluskal_enamine_5010_D11_id
KAZUBBPMPYVRDD-UHFFFAOYSA-N	KAZUBBPMPYVRDD	CC1(CO)CCCN(C(=O)c2ccc(OC3CCOCC3)cc2)C1	CC1(CO)CCCN(C(=O)c2ccc(OC3CCOCC3)cc2)C1	Z1501059707	['Z1501059707', '{3-methyl-1-[4-(oxan-4-yloxy)benzoyl]piperidin-3-yl}methanol', 'Z1501059707', '{3-methyl-1-[4-(oxan-4-yloxy)benzoyl]piperidin-3-yl}methanol', None]	333.194008	1.96188	positive	enamdisc	pluskal_enamine_5010_D11_id
BTCQTGOYLIGBLU-UHFFFAOYSA-N	BTCQTGOYLIGBLU	O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1	O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1	Z5889206124	['Z5889206124', '1-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]-4-(pyrrolidin-1-yl)azepane', 'Z5889206124', '1-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]-4-(pyrrolidin-1-yl)azepane', None]	391.138819	2.961070000000001	positive	enamdisc	pluskal_enamine_5010_D11_id
QRAGAZSZSNGUIK-UHFFFAOYSA-N	QRAGAZSZSNGUIK	COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1	COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1	Z1554118624	['Z1554118624', 'N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-{5-oxa-8-azaspiro[3.5]nonan-8-yl}acetamide', 'Z1554118624', 'N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-{5-oxa-8-azaspiro[3.5]nonan-8-yl}acetamide', None]	362.220557	1.4100800000000002	positive	enamdisc	pluskal_enamine_5010_D11_id
NGJHYXSQFUWGPS-UHFFFAOYSA-N	NGJHYXSQFUWGPS	Cc1c(CN2CCC(N3CCCC3=O)CC2)nc(-c2cscc2)o1	Cc1c(CN2CCC(N3CCCC3=O)CC2)nc(-c2cscc2)o1	Z1130251957	['Z1130251957', '1-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrrolidin-2-one', 'Z1130251957', '1-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrrolidin-2-one', None]	345.151098	2.808880000000001	positive	enamdisc	pluskal_enamine_5010_D11_id
NCRUHMQGKNBOAW-UHFFFAOYSA-N	NCRUHMQGKNBOAW	CCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1	CCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1	AKOS008403405	['AKOS008403405', 'Z25858418', '2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide', '2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide', 'AKOS008403405', '2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide', None]	322.109961	0.7788799999999994	both	enamdisc	pluskal_enamine_5010_D12_id
TWZCUMHEVVCJDU-UHFFFAOYSA-N	TWZCUMHEVVCJDU	O=C(NCCN1CCOCC1)N1CCCOC(c2ccccc2)C1	O=C(NCCN1CCOCC1)N1CCCOC(c2ccccc2)C1	Z1137747912	['Z1137747912', 'N-[2-(morpholin-4-yl)ethyl]-2-phenyl-1,4-oxazepane-4-carboxamide', 'Z1137747912', 'N-[2-(morpholin-4-yl)ethyl]-2-phenyl-1,4-oxazepane-4-carboxamide', None]	333.205242	1.43709	positive	enamdisc	pluskal_enamine_5010_D12_id
FFKWRKFPILXFQK-UHFFFAOYSA-N	FFKWRKFPILXFQK	C[S+]([O-])c1cccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1	C[S+]([O-])c1cccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1	Z1716616268	['Z1716616268', '1-(5-chloropyridin-2-yl)-4-(3-methanesulfinylbenzoyl)piperazine', 'Z1716616268', '1-(5-chloropyridin-2-yl)-4-(3-methanesulfinylbenzoyl)piperazine', None]	363.080825	1.89147	positive	enamdisc	pluskal_enamine_5010_D12_id
WNTQFQNLLAUIBD-UHFFFAOYSA-N	WNTQFQNLLAUIBD	CCCCC(Nc1cc(C)nc2ncnn12)C(=O)O	CCCCC(Nc1cc(C)nc2ncnn12)C(=O)O	AKOS009544310	['AKOS009544310', '2-({5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)hexanoic acid', 'AKOS009544310', '2-({5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)hexanoic acid', None]	263.138225	0.83849	both	enamdisc	pluskal_enamine_5010_D12_id
MHICQDKCECBVAJ-UHFFFAOYSA-N	MHICQDKCECBVAJ	Cc1nsc2c1cc(C(=O)N1CCC(C(=O)O)C1)cn2	Cc1nsc2c1cc(C(=O)N1CCC(C(=O)O)C1)cn2	Z1455174573	['Z1455174573', '1-{3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carbonyl}pyrrolidine-3-carboxylic acid', 'Z1455174573', '1-{3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carbonyl}pyrrolidine-3-carboxylic acid', None]	291.067762	1.00858	both	enamdisc	pluskal_enamine_5010_D12_id
SOJQWWHDSGYUCB-UHFFFAOYSA-N	SOJQWWHDSGYUCB	COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O	COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O	5-(4-methoxybut-2-yn-1-yl)-1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one	['5-(4-methoxybut-2-yn-1-yl)-1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one']	308.127326	1.76717	positive	enamdisc	pluskal_enamine_5010_D12_id
ABTJEKLFRVKWNV-UHFFFAOYSA-N	ABTJEKLFRVKWNV	COCCN1CCC(NC(=O)C(C)(C)c2csc(-c3ccccc3F)n2)C1	COCCN1CCC(NC(=O)C(C)(C)c2csc(-c3ccccc3F)n2)C1	Z2220734568	['Z2220734568', '2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methylpropanamide', 'Z2220734568', '2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methylpropanamide', None]	391.172976	2.6289700000000016	positive	enamdisc	pluskal_enamine_5010_D12_id
AVLAWZPFLPJWRE-UHFFFAOYSA-N	AVLAWZPFLPJWRE	CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1	CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1	5-[(2,2-dimethyloxan-4-yl)carbamoyl]-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid	['5-[(2,2-dimethyloxan-4-yl)carbamoyl]-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid']	345.168856	1.39909	negative	enamdisc	pluskal_enamine_5010_D12_id
VEQISKJCFCAJFA-UHFFFAOYSA-N	VEQISKJCFCAJFA	CS(=O)(=O)N1CCC(C(=O)NC2(c3ccccc3)CC2)CC1	CS(=O)(=O)N1CCC(C(=O)NC2(c3ccccc3)CC2)CC1	Z1022541002	['Z1022541002', '1-methanesulfonyl-N-(1-phenylcyclopropyl)piperidine-4-carboxamide', 'Z1022541002', '1-methanesulfonyl-N-(1-phenylcyclopropyl)piperidine-4-carboxamide', None]	322.135114	1.4087900000000004	both	enamdisc	pluskal_enamine_5010_D13_id
IEIFCNHWVMQSOX-UHFFFAOYSA-N	IEIFCNHWVMQSOX	Cc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)o1	Cc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)o1	AKOS013020528	"['AKOS013020528' 'Z1148761932'
 '1-(5-methylfuran-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid']"	291.071843	1.9578	both	enamdisc	pluskal_enamine_5010_D13_id
FEABZKAKPBPUPF-UHFFFAOYSA-N	FEABZKAKPBPUPF	CC1=C(C(=O)Nc2cccc(-c3n[nH]c(C4CC4)n3)c2)C(C)n2nnnc2N1C	CC1=C(C(=O)Nc2cccc(-c3n[nH]c(C4CC4)n3)c2)C(C)n2nnnc2N1C	Z2496599416	['Z2496599416', 'N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]-4,5,7-trimethyl-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine-6-carboxamide', 'Z2496599416', 'N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]-4,5,7-trimethyl-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine-6-carboxamide', None]	391.186906	1.0631499999999998	both	enamdisc	pluskal_enamine_5010_D13_id
NMTCDYHBVSJFEO-UHFFFAOYSA-N	NMTCDYHBVSJFEO	COc1cc(OCc2nc(CC(=O)NC3CCCCC3)no2)ccc1	COc1cc(OCc2nc(CC(=O)NC3CCCCC3)no2)ccc1	Z1169854429	['Z1169854429', 'N-cyclohexyl-2-{5-[(3-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl}acetamide', 'Z1169854429', 'N-cyclohexyl-2-{5-[(3-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl}acetamide', None]	345.168856	1.6143599999999991	positive	enamdisc	pluskal_enamine_5010_D13_id
FYWRJRKSVHBDGY-UHFFFAOYSA-N	FYWRJRKSVHBDGY	CCN(CC)C1CCN(C(=O)c2cccc(=O)[nH]2)C1	CCN(CC)C1CCN(C(=O)c2cccc(=O)[nH]2)C1	6-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one	['6-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one']	263.163377	1.7763799999999998	positive	enamdisc	pluskal_enamine_5010_D13_id
IVSMYMSLHHUIBU-UHFFFAOYSA-N	IVSMYMSLHHUIBU	O=C(c1c2OCCNc2ccc1)N1CCC(c2ccccc2)C1	O=C(c1c2OCCNc2ccc1)N1CCC(c2ccccc2)C1	Z1516133823	['Z1516133823', '8-(3-phenylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine', 'Z1516133823', '8-(3-phenylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine', None]	308.152478	2.1681600000000003	positive	enamdisc	pluskal_enamine_5010_D13_id
WOTOHLGVPMJBQY-UHFFFAOYSA-N	WOTOHLGVPMJBQY	CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O	CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O	Z2128929781	['Z2128929781', 'N-[1-(3,5-difluoropyridin-4-yl)ethyl]-2-ethyl-3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxamide', 'Z2128929781', 'N-[1-(3,5-difluoropyridin-4-yl)ethyl]-2-ethyl-3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxamide', None]	363.150681	2.5010600000000007	both	enamdisc	pluskal_enamine_5010_D13_id
BHZKMFUXCPSYJK-UHFFFAOYSA-N	BHZKMFUXCPSYJK	CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1	CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1	4-{5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carbonyl}-N,N,3,3-tetramethylpiperazine-1-carboxamide	['4-{5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carbonyl}-N,N,3,3-tetramethylpiperazine-1-carboxamide']	333.216475	0.9951899999999998	positive	enamdisc	pluskal_enamine_5010_D13_id
UHVRBMJEUMQQEV-UHFFFAOYSA-N	UHVRBMJEUMQQEV	Cn1ccc2c(C(=O)N3CCCC(c4c[nH]nc4)C3)cccc21	Cn1ccc2c(C(=O)N3CCCC(c4c[nH]nc4)C3)cccc21	1-methyl-4-[3-(1H-pyrazol-4-yl)piperidine-1-carbonyl]-1H-indole	['1-methyl-4-[3-(1H-pyrazol-4-yl)piperidine-1-carbonyl]-1H-indole']	308.163711	2.3833600000000006	positive	enamdisc	pluskal_enamine_5010_D14_id
NGOVWGLEDLONRL-UHFFFAOYSA-N	NGOVWGLEDLONRL	Cc1cc(Oc2cnc(C(=O)NC3CCc4nnc(C)n4C3)cc2)ccc1	Cc1cc(Oc2cnc(C(=O)NC3CCc4nnc(C)n4C3)cc2)ccc1	N-{3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl}-5-(3-methylphenoxy)pyridine-2-carboxamide	['N-{3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl}-5-(3-methylphenoxy)pyridine-2-carboxamide']	363.169525	1.6833799999999994	positive	enamdisc	pluskal_enamine_5010_D14_id
JYWRKHDODNGHIA-UHFFFAOYSA-N	JYWRKHDODNGHIA	CC(C)N1C(=O)CN(C(=O)CC2(C)CCS(=O)(=O)N2)CC1(C)C	CC(C)N1C(=O)CN(C(=O)CC2(C)CCS(=O)(=O)N2)CC1(C)C	Z2955905465	['Z2955905465', '3-{2-[3,3-dimethyl-5-oxo-4-(propan-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1lambda6,2-thiazolidine-1,1-dione', 'Z2955905465', '3-{2-[3,3-dimethyl-5-oxo-4-(propan-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1lambda6,2-thiazolidine-1,1-dione', None]	345.172227	0.3161000000000009	both	enamdisc	pluskal_enamine_5010_D14_id
SIBWXUOOXUMESF-UHFFFAOYSA-N	SIBWXUOOXUMESF	N#Cc1cc(NC(=O)C2=NOC(c3ccccc3)C2)ccc1	N#Cc1cc(NC(=O)C2=NOC(c3ccccc3)C2)ccc1	Z729596518	['Z729596518', 'N-(3-cyanophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide', 'Z729596518', 'N-(3-cyanophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide', None]	291.100777	2.524350000000001	negative	enamdisc	pluskal_enamine_5010_D14_id
NROGMIWWLZZVTD-UHFFFAOYSA-N	NROGMIWWLZZVTD	CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21	CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21	AKOS034548990	['AKOS034548990', 'Z735398414', '1-butanoyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-2-carboxamide', '1-butanoyl-N-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)pyrrolidine-2-carboxamide', 'AKOS034548990', '1-butanoyl-N-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)pyrrolidine-2-carboxamide', None]	333.216475	1.3023799999999994	both	enamdisc	pluskal_enamine_5010_D14_id
UQFIQZREIGSTMI-UHFFFAOYSA-N	UQFIQZREIGSTMI	Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1	Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1	AKOS032984484	['AKOS032984484', 'Z1021064270', 'N-(2,6-dimethylphenyl)-2-[(1H-indazol-5-yl)formamido]acetamide', 'AKOS032984484', 'N-(2,6-dimethylphenyl)-2-[(1H-indazol-5-yl)formamido]acetamide', None]	322.142976	1.5750799999999994	both	enamdisc	pluskal_enamine_5010_D14_id
SDJXCGNIVAOYHF-UHFFFAOYSA-N	SDJXCGNIVAOYHF	CCOc1ccccc1N1CCN(C(=O)Cc2cc3ccccc3c(=O)[nH]2)CC1	CCOc1ccccc1N1CCN(C(=O)Cc2cc3ccccc3c(=O)[nH]2)CC1	AKOS033830029	['AKOS033830029', 'Z2252103670', '3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one', '3-{2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one', 'AKOS033830029', '3-{2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one', None]	391.189592	2.39184	positive	enamdisc	pluskal_enamine_5010_D14_id
HHBPJUVSYKZKTA-WDEREUQCSA-N	HHBPJUVSYKZKTA	CCNC(=O)N1CC(c2n[nH]c(C)n2)C(C2CC2)C1	CCNC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1	Z2904132811	['Z2904132811', '(3S,4S)-3-cyclopropyl-N-ethyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide', 'Z2904132811', '(3S,4S)-3-cyclopropyl-N-ethyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide', None]	263.17461	1.1585999999999996	both	enamdisc	pluskal_enamine_5010_D14_id
IVIRQKHFLIZZKN-UHFFFAOYSA-N	IVIRQKHFLIZZKN	COc1nccc(C(=O)N(Cc2cccs2)C(C)C)n1	COc1nccc(C(=O)N(Cc2cccs2)C(C)C)n1	CHEMBL4998508	['CHEMBL4998508', 'AKOS034088344', '2-methoxy-N-(propan-2-yl)-N-[(thiophen-2-yl)methyl]pyrimidine-4-carboxamide', 'CHEMBL4998508', '2-methoxy-N-(propan-2-yl)-N-[(thiophen-2-yl)methyl]pyrimidine-4-carboxamide', None]	291.104148	2.02567	positive	enamdisc	pluskal_enamine_5010_D15_id
WNIQGQVIWRBJRF-UHFFFAOYSA-N	WNIQGQVIWRBJRF	CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1	CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1	N-[1-(4-chlorophenyl)propyl]-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide	['N-[1-(4-chlorophenyl)propyl]-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide']	322.144806	3.291190000000002	both	enamdisc	pluskal_enamine_5010_D15_id
MMEXPLWHESVTFL-UHFFFAOYSA-N	MMEXPLWHESVTFL	Fc1cc(F)c(Oc2nccc(-c3nc(-c4cnc5cnccn45)no3)c2)cc1	Fc1cc(F)c(Oc2nccc(-c3nc(-c4cnc5cnccn45)no3)c2)cc1	Z2159834727	['Z2159834727', '2-(2,4-difluorophenoxy)-4-(3-{imidazo[1,2-a]pyrazin-3-yl}-1,2,4-oxadiazol-5-yl)pyridine', 'Z2159834727', '2-(2,4-difluorophenoxy)-4-(3-{imidazo[1,2-a]pyrazin-3-yl}-1,2,4-oxadiazol-5-yl)pyridine', None]	392.08333	2.01273	positive	enamdisc	pluskal_enamine_5010_D15_id
FTLZXSWTUDQWQS-UHFFFAOYSA-N	FTLZXSWTUDQWQS	CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cnccc1	CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cnccc1	Z1839643231	['Z1839643231', '2-{N-[(pyridin-3-yl)methyl]-2-ethylbenzenesulfonamido}acetic acid', 'Z1839643231', '2-{N-[(pyridin-3-yl)methyl]-2-ethylbenzenesulfonamido}acetic acid', None]	334.098728	1.70207	both	enamdisc	pluskal_enamine_5010_D15_id
FCMHPGCCOULOFC-UHFFFAOYSA-N	FCMHPGCCOULOFC	CC(C)C1(CO)CCCN(CCc2nc(-c3cc(Cl)ccc3)no2)C1	CC(C)C1(CO)CCCN(CCc2nc(-c3cc(Cl)ccc3)no2)C1	Z2219823624	['Z2219823624', '[1-[2-[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-propan-2-ylpiperidin-3-yl]methanol', '(1-{2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(propan-2-yl)piperidin-3-yl)methanol', 'Z2219823624', '(1-{2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(propan-2-yl)piperidin-3-yl)methanol', None]	363.171355	3.228270000000002	positive	enamdisc	pluskal_enamine_5010_D15_id
OROZVHDQSBHUJZ-UHFFFAOYSA-N	OROZVHDQSBHUJZ	CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1	CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1	N-{[4-(methylcarbamoyl)phenyl]methyl}-3-(oxan-4-yl)pyrrolidine-1-carboxamide	['N-{[4-(methylcarbamoyl)phenyl]methyl}-3-(oxan-4-yl)pyrrolidine-1-carboxamide']	345.205242	1.89488	both	enamdisc	pluskal_enamine_5010_D15_id
DOUVAFVJAFDLKW-UHFFFAOYSA-N	DOUVAFVJAFDLKW	COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1	COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1	Z2058269191	['Z2058269191', '3-methoxy-3-methyl-N-[6-(propan-2-yloxy)pyridazin-3-yl]piperidine-1-carboxamide', 'Z2058269191', '3-methoxy-3-methyl-N-[6-(propan-2-yloxy)pyridazin-3-yl]piperidine-1-carboxamide', None]	308.184841	1.4535799999999994	positive	enamdisc	pluskal_enamine_5010_D15_id
DVUOAMJBJICIMY-UHFFFAOYSA-N	DVUOAMJBJICIMY	O=C1CCC(NC(=O)Cc2ccc(F)cc2)C(=O)N1	O=C1CCC(NC(=O)Cc2ccc(F)cc2)C(=O)N1	AKOS015297543	['AKOS015297543', 'Z1269639134', 'N-(2,6-dioxopiperidin-3-yl)-2-(4-fluorophenyl)acetamide', 'AKOS015297543', 'N-(2,6-dioxopiperidin-3-yl)-2-(4-fluorophenyl)acetamide', None]	264.09102	0.2348899999999998	negative	enamdisc	pluskal_enamine_5010_D15_id
HVDFOSWZSFULEI-UHFFFAOYSA-N	HVDFOSWZSFULEI	CCn1cnc2c(NCC(=O)N3CCc4ccccc43)ncnc21	CCn1cnc2c(NCC(=O)N3CCc4ccccc43)ncnc21	AKOS032980947	['AKOS032980947', 'Z1015103296', '1-(2,3-dihydro-1H-indol-1-yl)-2-[(9-ethyl-9H-purin-6-yl)amino]ethan-1-one', 'AKOS032980947', '1-(2,3-dihydro-1H-indol-1-yl)-2-[(9-ethyl-9H-purin-6-yl)amino]ethan-1-one', None]	322.154209	0.6030499999999996	positive	enamdisc	pluskal_enamine_5010_D16_id
JJKWUXSQNBNPGP-UHFFFAOYSA-N	JJKWUXSQNBNPGP	NC1CCN(S(=O)(=O)c2c3ccncc3ccc2)CC1	NC1CCN(S(=O)(=O)c2c3ccncc3ccc2)CC1	110883-96-0	"['110883-96-0' '4-Piperidinamine, 1-(5-isoquinolinylsulfonyl)-'
 '1-isoquinolin-5-ylsulfonylpiperidin-4-amine'
 '1-(Isoquinolin-5-ylsulfonyl)piperidin-4-amine'
 'isoquinoline-5-sulfonamide 20' 'SCHEMBL4729640' 'BDBM15205'
 'DTXSID10430854' 'JJKWUXSQNBNPGP-UHFFFAOYSA-N'
 '1-(5-isoquinolinesulfonyl)-4-aminopiperidine'
 '1-(isoquinoline-5-sulfonyl)piperidin-4-amine' 'Z432085132'
 'Isoquinoline-5-sulfonic acid (4-aminopiperidin-1-yl)amide']"	291.104148	0.8101699999999996	positive	enamdisc	pluskal_enamine_5010_D16_id
YQXINTIMPOXBFN-UHFFFAOYSA-N	YQXINTIMPOXBFN	CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1	CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1	Z2066175110	['Z2066175110', 'N-ethyl-2-[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide', 'Z2066175110', 'N-ethyl-2-[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide', None]	308.184841	2.11068	both	enamdisc	pluskal_enamine_5010_D16_id
MHNJUPVVMMWMJM-UHFFFAOYSA-N	MHNJUPVVMMWMJM	O=C(Nc1ccccc1)c1c(-c2ccccn2)[nH]nc1	O=C(Nc1ccccc1)c1c(-c2ccccn2)[nH]nc1	Z2168775788	['Z2168775788', 'N-phenyl-3-(pyridin-2-yl)-1H-pyrazole-4-carboxamide', 'Z2168775788', 'N-phenyl-3-(pyridin-2-yl)-1H-pyrazole-4-carboxamide', None]	264.101111	1.90866	both	enamdisc	pluskal_enamine_5010_D16_id
INZUHTQJQSFMSM-UHFFFAOYSA-N	INZUHTQJQSFMSM	COCc1c(C(=O)N2CC(C)Oc3c2cc(OC)cc3)scn1	COCc1c(C(=O)N2CC(C)Oc3c2cc(OC)cc3)scn1	Z2033192051	['Z2033192051', '6-methoxy-4-[4-(methoxymethyl)-1,3-thiazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-1,4-benzoxazine', 'Z2033192051', '6-methoxy-4-[4-(methoxymethyl)-1,3-thiazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-1,4-benzoxazine', None]	334.098728	1.3109499999999998	positive	enamdisc	pluskal_enamine_5010_D16_id
CSTLOHHDKWPVPT-UHFFFAOYSA-N	CSTLOHHDKWPVPT	CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C	CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C	Z1999618325	['Z1999618325', 'N-{[2-(cyclopentyloxy)phenyl]methyl}-3,4-dimethyl-5-oxopiperazine-1-carboxamide', 'Z1999618325', 'N-{[2-(cyclopentyloxy)phenyl]methyl}-3,4-dimethyl-5-oxopiperazine-1-carboxamide', None]	345.205242	1.86298	positive	enamdisc	pluskal_enamine_5010_D16_id
GXPNWDHHWUBBAY-UHFFFAOYSA-N	GXPNWDHHWUBBAY	Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(C)(C)C1c1ccccc1	Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(C)(C)C1c1ccccc1	Z809306430	['Z809306430', '1-(3,3-dimethyl-2-phenylazetidin-1-yl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one', 'Z809306430', '1-(3,3-dimethyl-2-phenylazetidin-1-yl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one', None]	363.20591	2.8503900000000018	positive	enamdisc	pluskal_enamine_5010_D16_id
NSGIXMSVUOPPNO-SNVBAGLBSA-N	NSGIXMSVUOPPNO	Cc1c(C)c2nnc(C(F)(F)F)n2nc1NCC1CCCN1S(C)(=O)=O	Cc1c(C)c2nnc(C(F)(F)F)n2nc1NC[C@H]1CCCN1S(C)(=O)=O	Z1508059393	['Z1508059393', 'N-{[(2R)-1-methanesulfonylpyrrolidin-2-yl]methyl}-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', 'Z1508059393', 'N-{[(2R)-1-methanesulfonylpyrrolidin-2-yl]methyl}-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine', None]	392.12423	0.8368899999999999	both	enamdisc	pluskal_enamine_5010_D16_id
MSBVUSDREUFXLY-UHFFFAOYSA-N	MSBVUSDREUFXLY	Cc1cc(CC(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)no1	Cc1cc(CC(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)no1	Z1574637632	['Z1574637632', 'N-tert-butyl-4-[2-(5-methyl-1,2-oxazol-3-yl)acetamido]piperidine-1-carboxamide', 'Z1574637632', 'N-tert-butyl-4-[2-(5-methyl-1,2-oxazol-3-yl)acetamido]piperidine-1-carboxamide', None]	322.200491	1.5047999999999997	both	enamdisc	pluskal_enamine_5010_D17_id
JORDVHSMIKUFQS-UHFFFAOYSA-N	JORDVHSMIKUFQS	CCOC(=O)c1c(C)c(C(=O)NCc2cc(Cl)ccc2)c(C)[nH]1	CCOC(=O)c1c(C)c(C(=O)NCc2cc(Cl)ccc2)c(C)[nH]1	Z32361827	['Z32361827', 'ethyl 4-{[(3-chlorophenyl)methyl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate', 'Z32361827', 'ethyl 4-{[(3-chlorophenyl)methyl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate', None]	334.10842	3.1180900000000014	positive	enamdisc	pluskal_enamine_5010_D17_id
DHQWCJILSSWJSQ-UHFFFAOYSA-N	DHQWCJILSSWJSQ	CCC(C)Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1	CCC(C)Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1	AKOS008283494	['AKOS008283494', 'Z1238873430', '2-benzyl-4-[5-(butan-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,2-dihydrophthalazin-1-one', 'AKOS008283494', '2-benzyl-4-[5-(butan-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,2-dihydrophthalazin-1-one', None]	392.130697	4.314130000000003	positive	enamdisc	pluskal_enamine_5010_D17_id
PVFXBZXQTLHZNP-UHFFFAOYSA-N	PVFXBZXQTLHZNP	Cc1cc2c(cc1)ncnc2NCC1(S(C)(=O)=O)CC1	Cc1cc2c(cc1)ncnc2NCC1(S(C)(=O)=O)CC1	Z1958554531	['Z1958554531', 'N-[(1-methanesulfonylcyclopropyl)methyl]-6-methylquinazolin-4-amine', 'Z1958554531', 'N-[(1-methanesulfonylcyclopropyl)methyl]-6-methylquinazolin-4-amine', None]	291.104148	1.06358	both	enamdisc	pluskal_enamine_5010_D17_id
JGAHVUBCQKBFAF-UHFFFAOYSA-N	JGAHVUBCQKBFAF	Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1	Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1	Z1514028354	['Z1514028354', '2-fluoro-4-(3-methylbenzenesulfonamido)benzoic acid', 'Z1514028354', '2-fluoro-4-(3-methylbenzenesulfonamido)benzoic acid', None]	309.047107	2.03508	negative	enamdisc	pluskal_enamine_5010_D17_id
VJJIAGOCAZBQHR-UHFFFAOYSA-N	VJJIAGOCAZBQHR	CC1CN2CCCC2CN1C(=O)NCc1cc2c(cc1)OCCCO2	CC1CN2CCCC2CN1C(=O)NCc1cc2c(cc1)OCCCO2	N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-methyl-octahydropyrrolo[1,2-a]pyrazine-2-carboxamide	['N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-methyl-octahydropyrrolo[1,2-a]pyrazine-2-carboxamide']	345.205242	1.2464700000000002	positive	enamdisc	pluskal_enamine_5010_D17_id
CKNJWCSTLGUIFV-UHFFFAOYSA-N	CKNJWCSTLGUIFV	CC(C)(CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1	CC(C)(CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1	Z1966255055	['Z1966255055', '4-[(1-carbamoyl-2-methylpropan-2-yl)carbamoyl]benzoic acid', 'Z1966255055', '4-[(1-carbamoyl-2-methylpropan-2-yl)carbamoyl]benzoic acid', None]	264.111007	0.6591800000000001	both	enamdisc	pluskal_enamine_5010_D17_id
FKCPDTZOCPYLOG-UHFFFAOYSA-N	FKCPDTZOCPYLOG	CCOc1c(C(=O)N2CCC(CN3CCN(C)CC3)CC2)cccc1F	CCOc1c(C(=O)N2CCC(CN3CCN(C)CC3)CC2)cccc1F	AKOS033227681	['AKOS033227681', 'Z1274214763', '1-{[1-(2-ethoxy-3-fluorobenzoyl)piperidin-4-yl]methyl}-4-methylpiperazine', 'AKOS033227681', '1-{[1-(2-ethoxy-3-fluorobenzoyl)piperidin-4-yl]methyl}-4-methylpiperazine', None]	363.232205	1.8068800000000005	positive	enamdisc	pluskal_enamine_5010_D17_id
FINCAGJIMIDXIV-UHFFFAOYSA-N	FINCAGJIMIDXIV	O=c1c2c(ncn1Cc1c(C3CC3)onc1)n(-c1ccccc1)nn2	O=c1c2c(ncn1Cc1c(C3CC3)onc1)n(-c1ccccc1)nn2	Z1508542222	['Z1508542222', '6-[(5-cyclopropyl-1,2-oxazol-4-yl)methyl]-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', 'Z1508542222', '6-[(5-cyclopropyl-1,2-oxazol-4-yl)methyl]-3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one', None]	334.117824	2.06294	both	enamdisc	pluskal_enamine_5010_D18_id
GHJZNLFCZRESEZ-UHFFFAOYSA-N	GHJZNLFCZRESEZ	NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1	NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1	Z317878898	"['Z317878898', ""3-({3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentan]-7-yl}carbonyl)benzamide"", 'Z317878898', ""3-({3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentan]-7-yl}carbonyl)benzamide"", None]"	392.173607	1.88084	both	enamdisc	pluskal_enamine_5010_D18_id
DDUXQLNJPCNYJW-MRXNPFEDSA-N	DDUXQLNJPCNYJW	CCCN(C(=O)c1ccccc1NC(=O)C1CCCC(=O)N1)C(C)C	CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C	Z1997196377	['Z1997196377', '(2R)-6-oxo-N-{2-[(propan-2-yl)(propyl)carbamoyl]phenyl}piperidine-2-carboxamide', 'Z1997196377', '(2R)-6-oxo-N-{2-[(propan-2-yl)(propyl)carbamoyl]phenyl}piperidine-2-carboxamide', None]	345.205242	2.1190799999999994	positive	enamdisc	pluskal_enamine_5010_D18_id
WXRCPUWBHIUDSY-UHFFFAOYSA-N	WXRCPUWBHIUDSY	CC1(C(=O)NS(=O)(=O)c2cc(Br)cs2)CC1	CC1(C(=O)NS(=O)(=O)c2cc(Br)cs2)CC1	Z2105297990	['Z2105297990', 'N-(4-bromothiophen-2-yl)sulfonyl-1-methylcyclopropane-1-carboxamide', 'N-[(4-bromothiophen-2-yl)sulfonyl]-1-methylcyclopropane-1-carboxamide', 'Z2105297990', 'N-[(4-bromothiophen-2-yl)sulfonyl]-1-methylcyclopropane-1-carboxamide', None]	322.928547	2.00759	negative	enamdisc	pluskal_enamine_5010_D18_id
FMZKEQNKNPAWJP-UHFFFAOYSA-N	FMZKEQNKNPAWJP	NC(=O)C1(O)CCCN(CC[S+]([O-])c2cc(Cl)ccc2Cl)C1	NC(=O)C1(O)CCCN(CC[S+]([O-])c2cc(Cl)ccc2Cl)C1	Z2058551973	['Z2058551973', '1-[2-(2,5-Dichlorophenyl)sulfinylethyl]-3-hydroxypiperidine-3-carboxamide', '1-[2-(2,5-dichlorobenzenesulfinyl)ethyl]-3-hydroxypiperidine-3-carboxamide', 'Z2058551973', '1-[2-(2,5-dichlorobenzenesulfinyl)ethyl]-3-hydroxypiperidine-3-carboxamide', None]	364.041519	1.30519	positive	enamdisc	pluskal_enamine_5010_D18_id
FHWLUMNPIMJKKC-UHFFFAOYSA-N	FHWLUMNPIMJKKC	Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O	Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O	AKOS015295941	['AKOS015295941', 'Z1474299405', 'N-(2,6-dioxopiperidin-3-yl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', 'AKOS015295941', 'N-(2,6-dioxopiperidin-3-yl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', None]	264.12224	-0.5921899999999996	positive	enamdisc	pluskal_enamine_5010_D18_id
XYIWSWUCSBXOGD-UHFFFAOYSA-N	XYIWSWUCSBXOGD	CCS(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1	CCS(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1	4-[4-(ethanesulfonyl)piperazine-1-carbonyl]morpholine	['4-[4-(ethanesulfonyl)piperazine-1-carbonyl]morpholine']	291.125277	-0.5940999999999983	positive	enamdisc	pluskal_enamine_5010_D18_id
GIYYOBNROJMPHV-UHFFFAOYSA-N	GIYYOBNROJMPHV	CCc1cc2c(Nc3c(C(F)F)n(C)nc3)ncnc2s1	CCc1cc2c(Nc3c(C(F)F)n(C)nc3)ncnc2s1	5-(difluoromethyl)-N-{6-ethylthieno[2,3-d]pyrimidin-4-yl}-1-methyl-1H-pyrazol-4-amine	['5-(difluoromethyl)-N-{6-ethylthieno[2,3-d]pyrimidin-4-yl}-1-methyl-1H-pyrazol-4-amine']	309.085973	2.36934	both	enamdisc	pluskal_enamine_5010_D18_id
XEVVNWAIRMHQBZ-UHFFFAOYSA-N	XEVVNWAIRMHQBZ	O=C(CNc1ncc(C(F)(F)F)cc1)NCc1ccccc1	O=C(CNc1ncc(C(F)(F)F)cc1)NCc1ccccc1	Z397899216	['Z397899216', 'N-benzyl-2-{[5-(trifluoromethyl)pyridin-2-yl]amino}acetamide', 'Z397899216', 'N-benzyl-2-{[5-(trifluoromethyl)pyridin-2-yl]amino}acetamide', None]	309.108897	2.3386700000000005	both	enamdisc	pluskal_enamine_5010_D19_id
PDWDQEUVRGGGQB-UHFFFAOYSA-N	PDWDQEUVRGGGQB	Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1	Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1	1-cyclopropyl-N-(1-hydroxy-2-methylpropan-2-yl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide	['1-cyclopropyl-N-(1-hydroxy-2-methylpropan-2-yl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide']	264.147393	1.78279	positive	enamdisc	pluskal_enamine_5010_D19_id
AGHSXJOULHNGNW-UHFFFAOYSA-N	AGHSXJOULHNGNW	O=C(O)c1cc2c(cc1)N(S(=O)(=O)CCC(F)(F)F)CC2	O=C(O)c1cc2c(cc1)N(S(=O)(=O)CCC(F)(F)F)CC2	Z1095848077	['Z1095848077', '1-(3,3,3-trifluoropropanesulfonyl)-2,3-dihydro-1H-indole-5-carboxylic acid', 'Z1095848077', '1-(3,3,3-trifluoropropanesulfonyl)-2,3-dihydro-1H-indole-5-carboxylic acid', None]	323.043914	1.5394700000000003	negative	enamdisc	pluskal_enamine_5010_D19_id
BTQYVQZEMYHDFK-UHFFFAOYSA-N	BTQYVQZEMYHDFK	COc1cccc2c1C(C(=O)N1CCN(C(=O)Cc3ccccc3C)CC1)CC2	COc1cccc2c1C(C(=O)N1CCN(C(=O)Cc3ccccc3C)CC1)CC2	Z2219656228	['Z2219656228', '1-[4-(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethan-1-one', 'Z2219656228', '1-[4-(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethan-1-one', None]	392.209993	2.26567	positive	enamdisc	pluskal_enamine_5010_D19_id
BXXLPRYITJUAKL-UHFFFAOYSA-N	BXXLPRYITJUAKL	O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1	O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1	N-{[1-(4-chlorophenyl)cyclohexyl]methyl}-5-oxopyrrolidine-2-carboxamide	['N-{[1-(4-chlorophenyl)cyclohexyl]methyl}-5-oxopyrrolidine-2-carboxamide']	334.144806	2.881990000000001	both	enamdisc	pluskal_enamine_5010_D19_id
HCGGFSQDJOUBND-UHFFFAOYSA-N	HCGGFSQDJOUBND	CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O	CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O	Z2595583564	['Z2595583564', '2-ethyl-2-[({[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]butanoic acid', 'Z2595583564', '2-ethyl-2-[({[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]butanoic acid', None]	291.133139	0.47618	both	enamdisc	pluskal_enamine_5010_D19_id
UEVGFYBBSUCFPP-UHFFFAOYSA-N	UEVGFYBBSUCFPP	O=C(NCc1nccs1)C1CCC(C(=O)NCc2nccs2)CC1	O=C(NCc1nccs1)C1CCC(C(=O)NCc2nccs2)CC1	AKOS034798514	['AKOS034798514', 'Z1616120273', '1-N,4-N-bis(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-dicarboxamide', '(1r,4r)-N1,N4-bis[(1,3-thiazol-2-yl)methyl]cyclohexane-1,4-dicarboxamide', 'AKOS034798514', '(1r,4r)-N1,N4-bis[(1,3-thiazol-2-yl)methyl]cyclohexane-1,4-dicarboxamide', None]	364.102768	2.2291799999999995	both	enamdisc	pluskal_enamine_5010_D19_id
DLYPBXOHGFXLGI-UHFFFAOYSA-N	DLYPBXOHGFXLGI	Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1	Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1	Z1538508595	['Z1538508595', 'N-(4-{7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-4-oxobutan-2-yl)cyclohexanecarboxamide', 'Z1538508595', 'N-(4-{7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-4-oxobutan-2-yl)cyclohexanecarboxamide', None]	345.205242	1.6927899999999996	both	enamdisc	pluskal_enamine_5010_D19_id
YTTYJYMNWAAJER-UHFFFAOYSA-N	YTTYJYMNWAAJER	Cn1ccc(C(=O)N2CCC(N3CCOCC3)C2)n1	Cn1ccc(C(=O)N2CCC(N3CCOCC3)C2)n1	AKOS033211935	['AKOS033211935', '4-[1-(1-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]morpholine', 'AKOS033211935', '4-[1-(1-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]morpholine', None]	264.158626	-0.087909999999999	positive	enamdisc	pluskal_enamine_5010_D20_id
BQHSIVRSZDWXTO-UHFFFAOYSA-N	BQHSIVRSZDWXTO	O=C(CCC(F)(F)F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	O=C(CCC(F)(F)F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	AKOS033226644	['AKOS033226644', 'Z1273174708', '4,4,4-trifluoro-1-(4-phenylmethanesulfonylpiperazin-1-yl)butan-1-one', 'AKOS033226644', '4,4,4-trifluoro-1-(4-phenylmethanesulfonylpiperazin-1-yl)butan-1-one', None]	364.106848	1.94839	both	enamdisc	pluskal_enamine_5010_D20_id
NUZKEAUQMIVAJF-UHFFFAOYSA-N	NUZKEAUQMIVAJF	COCCN1CCC(Nc2nc3c(s2)c(F)ccc3)CC1	COCCN1CCC(Nc2nc3c(s2)c(F)ccc3)CC1	AKOS033841093	"['AKOS033841093' 'Z2271417190'
 '7-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine']"	309.131111	2.14907	positive	enamdisc	pluskal_enamine_5010_D20_id
NDXLKKPFLFRGCE-JKSUJKDBSA-N	NDXLKKPFLFRGCE	Cc1ncnc(N2CC3OC(=O)N(C4CCN(C(C)C)CC4)C3C2)c1	Cc1ncnc(N2C[C@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@H]3C2)c1	rac-(3aR,6aS)-5-(6-methylpyrimidin-4-yl)-3-[1-(propan-2-yl)piperidin-4-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one	['rac-(3aR,6aS)-5-(6-methylpyrimidin-4-yl)-3-[1-(propan-2-yl)piperidin-4-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one']	345.216475	1.2318999999999998	positive	enamdisc	pluskal_enamine_5010_D20_id
KKBDXRIJARUOEG-UHFFFAOYSA-N	KKBDXRIJARUOEG	CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1	CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1	8-(2-ethyl-5-methyl-2H-1,2,3-triazole-4-carbonyl)-1-methyl-1,8-diazaspiro[4.5]decane	['8-(2-ethyl-5-methyl-2H-1,2,3-triazole-4-carbonyl)-1-methyl-1,8-diazaspiro[4.5]decane']	291.20591	1.1973999999999998	positive	enamdisc	pluskal_enamine_5010_D20_id
QHOYNPHFMWKGSO-UHFFFAOYSA-N	QHOYNPHFMWKGSO	CCc1c(C(=O)NC(CC(=O)O)c2ccc(F)cc2)snn1	CCc1c(C(=O)NC(CC(=O)O)c2ccc(F)cc2)snn1	AKOS026964575	['AKOS026964575', 'Z929746166', '3-[(4-ethyl-1,2,3-thiadiazol-5-yl)formamido]-3-(4-fluorophenyl)propanoic acid', 'AKOS026964575', '3-[(4-ethyl-1,2,3-thiadiazol-5-yl)formamido]-3-(4-fluorophenyl)propanoic acid', None]	323.073991	2.0212700000000003	negative	enamdisc	pluskal_enamine_5010_D20_id
WOHBVJNNAQLGMB-UHFFFAOYSA-N	WOHBVJNNAQLGMB	CC(C)C(Oc1ccc(Br)cc1)c1noc(CN2CCCC2=O)n1	CC(C)C(Oc1ccc(Br)cc1)c1noc(CN2CCCC2=O)n1	Z2068578768	['Z2068578768', '1-({3-[1-(4-bromophenoxy)-2-methylpropyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-one', 'Z2068578768', '1-({3-[1-(4-bromophenoxy)-2-methylpropyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-one', None]	393.068804	3.1587700000000014	positive	enamdisc	pluskal_enamine_5010_D20_id
ROUMJBYMNXTTLM-UHFFFAOYSA-N	ROUMJBYMNXTTLM	CCC(CC)C1CC(NC(=O)c2cc(Cl)c(C#N)cc2)CCO1	CCC(CC)C1CC(NC(=O)c2cc(Cl)c(C#N)cc2)CCO1	Z1743757131	['Z1743757131', '3-chloro-4-cyano-N-[2-(pentan-3-yl)oxan-4-yl]benzamide', 'Z1743757131', '3-chloro-4-cyano-N-[2-(pentan-3-yl)oxan-4-yl]benzamide', None]	334.144806	3.8158600000000025	negative	enamdisc	pluskal_enamine_5010_D20_id
CTLGUJXLQMPWDH-UHFFFAOYSA-N	CTLGUJXLQMPWDH	Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1	Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1	2-fluoro-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}amino)benzamide	['2-fluoro-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}amino)benzamide']	292.097168	0.4009799999999998	both	enamdisc	pluskal_enamine_5010_D21_id
KZQDXXFKDCJAPY-UHFFFAOYSA-N	KZQDXXFKDCJAPY	O=S(=O)(Cc1cn(CCF)nc1)c1ccccc1Br	O=S(=O)(Cc1cn(CCF)nc1)c1ccccc1Br	Z2982445865	['Z2982445865', '4-[(2-Bromophenyl)sulfonylmethyl]-1-(2-fluoroethyl)pyrazole', '4-[(2-bromobenzenesulfonyl)methyl]-1-(2-fluoroethyl)-1H-pyrazole', 'Z2982445865', '4-[(2-bromobenzenesulfonyl)methyl]-1-(2-fluoroethyl)-1H-pyrazole', None]	345.978689	2.426280000000001	positive	enamdisc	pluskal_enamine_5010_D21_id
SINHPJUFOTUPBL-UHFFFAOYSA-N	SINHPJUFOTUPBL	COc1ccccc1Cn1cnc2c1ccc(C(=O)N1CCNC(=O)C1)c2	COc1ccccc1Cn1cnc2c1ccc(C(=O)N1CCNC(=O)C1)c2	CHEMBL5013605	['CHEMBL5013605', 'AKOS033957793', 'Z2618335920', '4-[1-[(2-Methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperazin-2-one', '4-{1-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}piperazin-2-one', 'CHEMBL5013605', '4-{1-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}piperazin-2-one', None]	364.15354	0.6649499999999997	positive	enamdisc	pluskal_enamine_5010_D21_id
JNFNXTGLMTUIKB-WDEREUQCSA-N	JNFNXTGLMTUIKB	O=C(CCN1CC(O)CC1CO)Nc1ccccc1[N+](=O)[O-]	O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-]	Z1717470476	['Z1717470476', '3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide', 'Z1717470476', '3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide', None]	309.132471	-0.41032	both	enamdisc	pluskal_enamine_5010_D21_id
FRLGLBGCQIBJID-UHFFFAOYSA-N	FRLGLBGCQIBJID	Cc1nc(C(NC(=O)c2c(C(F)F)scc2)C2CC2)ncc1	Cc1nc(C(NC(=O)c2c(C(F)F)scc2)C2CC2)ncc1	Z2958091735	['Z2958091735', 'N-[cyclopropyl(4-methylpyrimidin-2-yl)methyl]-2-(difluoromethyl)thiophene-3-carboxamide', 'Z2958091735', 'N-[cyclopropyl(4-methylpyrimidin-2-yl)methyl]-2-(difluoromethyl)thiophene-3-carboxamide', None]	323.09039	3.4463800000000013	positive	enamdisc	pluskal_enamine_5010_D21_id
XGTGSBXMMNWRCD-UHFFFAOYSA-N	XGTGSBXMMNWRCD	CCOc1nc(NC2CCC(C(N)=O)CC2)ncc1	CCOc1nc(NC2CCC(C(N)=O)CC2)ncc1	4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide	['4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide']	264.158626	0.4882799999999997	positive	enamdisc	pluskal_enamine_5010_D21_id
JEKKDUSNFMYXNA-UHFFFAOYSA-N	JEKKDUSNFMYXNA	COCCn1nc(C)c(NC(=O)N2CCc3c(ccs3)C2)c1C	COCCn1nc(C)c(NC(=O)N2CCc3c(ccs3)C2)c1C	Z1357459204	['Z1357459204', 'N-[1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide', 'Z1357459204', 'N-[1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide', None]	334.146347	2.1985900000000003	positive	enamdisc	pluskal_enamine_5010_D21_id
ABPRAVJDMXBCSR-UHFFFAOYSA-N	ABPRAVJDMXBCSR	Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1	Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1	AKOS033991468	['AKOS033991468', 'Z2711684802', 'N-[3-(furan-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-(2-phenylacetyl)piperazine-1-carboxamide', 'AKOS033991468', 'N-[3-(furan-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-(2-phenylacetyl)piperazine-1-carboxamide', None]	393.18009	1.7835599999999996	both	enamdisc	pluskal_enamine_5010_D21_id
SULVEWXRMJSPEQ-UHFFFAOYSA-N	SULVEWXRMJSPEQ	Cc1c(C(=O)NC2CCC(C(F)F)CC2)[nH]c(=O)c2ccccc12	Cc1c(C(=O)NC2CCC(C(F)F)CC2)[nH]c(=O)c2ccccc12	CHEMBL4958515	['CHEMBL4958515', 'AKOS033929718', 'Z2500067718', 'N-[4-(difluoromethyl)cyclohexyl]-4-methyl-1-oxo-2H-isoquinoline-3-carboxamide', 'N-[4-(difluoromethyl)cyclohexyl]-4-methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxamide', 'CHEMBL4958515', 'N-[4-(difluoromethyl)cyclohexyl]-4-methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxamide', None]	334.149284	3.752270000000003	both	enamdisc	pluskal_enamine_5010_D22_id
BHGJNHHRTUTSIS-UHFFFAOYSA-N	BHGJNHHRTUTSIS	CN1CCC(NS(=O)(=O)c2c(C(F)(F)F)nccc2)CC1	CN1CCC(NS(=O)(=O)c2c(C(F)(F)F)nccc2)CC1	N-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)pyridine-3-sulfonamide	['N-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)pyridine-3-sulfonamide']	323.091532	1.3101800000000006	both	enamdisc	pluskal_enamine_5010_D22_id
MGFPGAQBLGGGLM-UHFFFAOYSA-N	MGFPGAQBLGGGLM	CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1	CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1	Z1626814981	['Z1626814981', '1-[2-(5-Propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine-4-carbonyl]cyclopropane-1-carboxylic acid', '1-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carbonyl}cyclopropane-1-carboxylic acid', 'Z1626814981', '1-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carbonyl}cyclopropane-1-carboxylic acid', None]	309.132471	0.8482799999999997	both	enamdisc	pluskal_enamine_5010_D22_id
DALSXTRRHOEIRU-NSHDSACASA-N	DALSXTRRHOEIRU	COc1cc(C(=O)O)c(NC(=O)C2CCCO2)cc1	COc1cc(C(=O)O)c(NC(=O)[C@@H]2CCCO2)cc1	AKOS026786546	['AKOS026786546', '5-methoxy-2-[(2S)-oxolane-2-amido]benzoic acid', 'AKOS026786546', '5-methoxy-2-[(2S)-oxolane-2-amido]benzoic acid', None]	265.095023	0.6131699999999995	both	enamdisc	pluskal_enamine_5010_D22_id
TUNRNXAPDRVUNC-UHFFFAOYSA-N	TUNRNXAPDRVUNC	Cc1csc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1	Cc1csc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1	Z2965375091	['Z2965375091', '2-methyl-2-[(4-methylthiophen-2-yl)formamido]-3-(1H-pyrazol-1-yl)propanamide', 'Z2965375091', '2-methyl-2-[(4-methylthiophen-2-yl)formamido]-3-(1H-pyrazol-1-yl)propanamide', None]	292.099397	0.8176	both	enamdisc	pluskal_enamine_5010_D22_id
RGGMMXDPAZYIKR-UHFFFAOYSA-N	RGGMMXDPAZYIKR	CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1	CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1	N-[(1-acetylpiperidin-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxamide	['N-[(1-acetylpiperidin-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxamide']	393.181919	2.2326900000000007	both	enamdisc	pluskal_enamine_5010_D22_id
SZLVTSWRAZQOBQ-UHFFFAOYSA-N	SZLVTSWRAZQOBQ	Cc1ccccc1C(=O)NC1CCN(C(=O)C2COc3ccccc32)CC1	Cc1ccccc1C(=O)NC1CCN(C(=O)C2COc3ccccc32)CC1	AKOS033153829	['AKOS033153829', 'Z1192465291', 'N-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-2-methylbenzamide', 'AKOS033153829', 'N-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-2-methylbenzamide', None]	364.178693	2.26548	both	enamdisc	pluskal_enamine_5010_D22_id
CSOUUQGTQPBRQD-UHFFFAOYSA-N	CSOUUQGTQPBRQD	Cc1c(S(=O)(=O)N(C)c2c3ncccc3ccc2)cc(C(=O)O)o1	Cc1c(S(=O)(=O)N(C)c2c3ncccc3ccc2)cc(C(=O)O)o1	Z2027050796	['Z2027050796', '5-methyl-4-[methyl(quinolin-8-yl)sulfamoyl]furan-2-carboxylic acid', 'Z2027050796', '5-methyl-4-[methyl(quinolin-8-yl)sulfamoyl]furan-2-carboxylic acid', None]	346.062343	1.63306	both	enamdisc	pluskal_enamine_5010_D22_id
XFMZBLBSQADLRB-UHFFFAOYSA-N	XFMZBLBSQADLRB	CC(C(=O)Nc1cc(F)c(F)cc1)N1CCCC(n2cccn2)C1	CC(C(=O)Nc1cc(F)c(F)cc1)N1CCCC(n2cccn2)C1	Z1024777820	['Z1024777820', 'N-(3,4-difluorophenyl)-2-[3-(1H-pyrazol-1-yl)piperidin-1-yl]propanamide', 'Z1024777820', 'N-(3,4-difluorophenyl)-2-[3-(1H-pyrazol-1-yl)piperidin-1-yl]propanamide', None]	334.160518	2.44479	both	enamdisc	pluskal_enamine_5010_E3_id
SBJMFCOIUBOPIJ-UHFFFAOYSA-N	SBJMFCOIUBOPIJ	O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1	O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1	2-{4-[({spiro[3.3]heptan-1-yl}amino)methyl]benzenesulfonyl}ethan-1-ol	['2-{4-[({spiro[3.3]heptan-1-yl}amino)methyl]benzenesulfonyl}ethan-1-ol']	309.139865	1.7121799999999996	positive	enamdisc	pluskal_enamine_5010_E3_id
GRRXTNLHGJCAPU-UHFFFAOYSA-N	GRRXTNLHGJCAPU	O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1	O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1	Z1738536236	['Z1738536236', '2-[(4-chlorophenyl)methyl]-3-[(pyrrolidine-1-sulfonyl)amino]propanoic acid', 'Z1738536236', '2-[(4-chlorophenyl)methyl]-3-[(pyrrolidine-1-sulfonyl)amino]propanoic acid', None]	346.075406	1.4587900000000005	both	enamdisc	pluskal_enamine_5010_E3_id
XVWBTIZGOQCJKX-UHFFFAOYSA-N	XVWBTIZGOQCJKX	Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)n(C)nc1	Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)n(C)nc1	Z2066047247	['Z2066047247', '3-(1,4-dimethyl-1H-pyrazole-5-sulfonamido)-2-phenylpropanoic acid', 'Z2066047247', '3-(1,4-dimethyl-1H-pyrazole-5-sulfonamido)-2-phenylpropanoic acid', None]	323.093977	0.6577899999999992	both	enamdisc	pluskal_enamine_5010_E3_id
DEVGXKCNTFNJSM-UHFFFAOYSA-N	DEVGXKCNTFNJSM	c1ccc(-c2noc(CCN3CCCC(c4n[nH]c(C5CC5)n4)C3)n2)cc1	c1ccc(-c2noc(CCN3CCCC(c4n[nH]c(C5CC5)n4)C3)n2)cc1	Z1554011545	['Z1554011545', '3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine', 'Z1554011545', '3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine', None]	364.201159	2.61005	positive	enamdisc	pluskal_enamine_5010_E3_id
WERILQFJDMEDSW-UFBFGSQYSA-N	WERILQFJDMEDSW	Cc1nc(C(=O)N2CC3COCC3(C(=O)O)C2)c[nH]1	Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1	rac-(3aR,6aR)-5-(2-methyl-1H-imidazole-4-carbonyl)-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid	['rac-(3aR,6aR)-5-(2-methyl-1H-imidazole-4-carbonyl)-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid']	265.106256	-0.2180999999999994	both	enamdisc	pluskal_enamine_5010_E3_id
GSTUMQLDTLLZRW-UHFFFAOYSA-N	GSTUMQLDTLLZRW	O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1	O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1	AKOS033563172	['AKOS033563172', 'Z1718746696', '2-cyclopropyl-6-oxo-N-[1-(3-phenylpropanoyl)piperidin-4-yl]-1H-pyridine-4-carboxamide', '6-cyclopropyl-2-oxo-N-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,2-dihydropyridine-4-carboxamide', 'AKOS033563172', '6-cyclopropyl-2-oxo-N-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,2-dihydropyridine-4-carboxamide', None]	393.205242	3.341660000000001	both	enamdisc	pluskal_enamine_5010_E3_id
YDLHNKCBACYIEZ-UHFFFAOYSA-N	YDLHNKCBACYIEZ	Cc1cc(-n2cc(S(=O)(=O)NC3(C)CC3)cn2)ncc1	Cc1cc(-n2cc(S(=O)(=O)NC3(C)CC3)cn2)ncc1	Z1556409284	['Z1556409284', 'N-(1-methylcyclopropyl)-1-(4-methylpyridin-2-yl)-1H-pyrazole-4-sulfonamide', 'Z1556409284', 'N-(1-methylcyclopropyl)-1-(4-methylpyridin-2-yl)-1H-pyrazole-4-sulfonamide', None]	292.099397	1.0537899999999998	positive	enamdisc	pluskal_enamine_5010_E3_id
CEQJILDTQRVREH-UHFFFAOYSA-N	CEQJILDTQRVREH	CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1	CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1	Z959455044	['Z959455044', 'N-tert-butyl-4-(cyclopentanesulfonyl)benzamide', 'Z959455044', 'N-tert-butyl-4-(cyclopentanesulfonyl)benzamide', None]	309.139865	2.768480000000001	both	enamdisc	pluskal_enamine_5010_E4_id
ADXICZKAJXYAGF-VBIIVCKISA-N	ADXICZKAJXYAGF	O=C(NCC1CC1c1ccccc1)C1CC(=O)N(c2ccccc2)C1	O=C(NC[C@@H]1C[C@H]1c1ccccc1)C1CC(=O)N(c2ccccc2)C1	AKOS034809928	['AKOS034809928', 'Z2231968645', '5-oxo-1-phenyl-N-[[(1R,2R)-2-phenylcyclopropyl]methyl]pyrrolidine-3-carboxamide', '5-oxo-1-phenyl-N-{[(1R,2R)-2-phenylcyclopropyl]methyl}pyrrolidine-3-carboxamide', 'AKOS034809928', '5-oxo-1-phenyl-N-{[(1R,2R)-2-phenylcyclopropyl]methyl}pyrrolidine-3-carboxamide', None]	334.168128	2.5240800000000005	both	enamdisc	pluskal_enamine_5010_E4_id
ZPHSPRDAPYYSBH-UHFFFAOYSA-N	ZPHSPRDAPYYSBH	CC(=O)N1CCC(CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1	CC(=O)N1CCC(CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1	Z1133529607	"['Z1133529607'
 'N-[(1-acetylpiperidin-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide']"	364.208611	1.5244999999999995	both	enamdisc	pluskal_enamine_5010_E4_id
NISIPRHMRYRFOL-UHFFFAOYSA-N	NISIPRHMRYRFOL	CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1	CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1	CHEMBL4919072	['CHEMBL4919072', '5-(ethanesulfonyl)-3-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-1,2-dihydropyridin-2-one', 'CHEMBL4919072', '5-(ethanesulfonyl)-3-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-1,2-dihydropyridin-2-one', None]	346.098728	2.06335	both	enamdisc	pluskal_enamine_5010_E4_id
OKMQBWYDRKVGQY-OLZOCXBDSA-N	OKMQBWYDRKVGQY	c1cc(-c2noc(C3CC3C3CC3)n2)c2cc[nH]c2c1	c1cc(-c2noc([C@H]3C[C@@H]3C3CC3)n2)c2cc[nH]c2c1	4-{5-[(1R,2S)-[1,1'-bi(cyclopropane)]-2-yl]-1,2,4-oxadiazol-3-yl}-1H-indole	"[""4-{5-[(1R,2S)-[1,1'-bi(cyclopropane)]-2-yl]-1,2,4-oxadiazol-3-yl}-1H-indole""]"	265.121512	2.8682500000000006	positive	enamdisc	pluskal_enamine_5010_E4_id
NVBAPOWYGYEDSE-UHFFFAOYSA-N	NVBAPOWYGYEDSE	CC(=O)N1CCCN(S(=O)(=O)CCCC(=O)O)CC1	CC(=O)N1CCCN(S(=O)(=O)CCCC(=O)O)CC1	AKOS006009066	"['AKOS006009066' '4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]butanoic acid'
 'Z835925346']"	292.109293	-0.2647999999999992	both	enamdisc	pluskal_enamine_5010_E4_id
YADXQEMPMMKDGG-UHFFFAOYSA-N	YADXQEMPMMKDGG	CCN(CC)C(=O)c1ccc(CNC(=O)N2CC(C)(C)C2c2ccccc2)cc1	CCN(CC)C(=O)c1ccc(CNC(=O)N2CC(C)(C)C2c2ccccc2)cc1	N-{[4-(diethylcarbamoyl)phenyl]methyl}-3,3-dimethyl-2-phenylazetidine-1-carboxamide	['N-{[4-(diethylcarbamoyl)phenyl]methyl}-3,3-dimethyl-2-phenylazetidine-1-carboxamide']	393.241627	4.297170000000003	positive	enamdisc	pluskal_enamine_5010_E4_id
VDEGAOFPPGETJI-UHFFFAOYSA-N	VDEGAOFPPGETJI	N#Cc1cc(S(=O)(=O)N(CCC(=O)O)C2CCCC2)cnc1	N#Cc1cc(S(=O)(=O)N(CCC(=O)O)C2CCCC2)cnc1	Z2178762905	['Z2178762905', '3-(N-cyclopentyl-5-cyanopyridine-3-sulfonamido)propanoic acid', 'Z2178762905', '3-(N-cyclopentyl-5-cyanopyridine-3-sulfonamido)propanoic acid', None]	323.093977	1.1985599999999998	negative	enamdisc	pluskal_enamine_5010_E4_id
VYCPEJCTCIRRCM-UHFFFAOYSA-N	VYCPEJCTCIRRCM	CC1(C(=O)NC2CCN(Cc3ccc(F)cc3)C2=O)CCCOC1	CC1(C(=O)NC2CCN(Cc3ccc(F)cc3)C2=O)CCCOC1	AKOS031463211	['AKOS031463211', 'Z1843520740', 'N-{1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl}-3-methyloxane-3-carboxamide', 'AKOS031463211', 'N-{1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl}-3-methyloxane-3-carboxamide', None]	334.169271	1.80479	positive	enamdisc	pluskal_enamine_5010_E5_id
RBOSFQWLSFMSIT-UHFFFAOYSA-N	RBOSFQWLSFMSIT	O=C(NCCN1CC=CC1)Nc1nn(-c2c(Cl)cc(Cl)cc2)cc1	O=C(NCCN1CC=CC1)Nc1nn(-c2c(Cl)cc(Cl)cc2)cc1	Z1581091317	['Z1581091317', '3-[1-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-1-[2-(2,5-dihydro-1H-pyrrol-1-yl)ethyl]urea', 'Z1581091317', '3-[1-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-1-[2-(2,5-dihydro-1H-pyrrol-1-yl)ethyl]urea', None]	365.081016	2.6017800000000006	positive	enamdisc	pluskal_enamine_5010_E5_id
UVMNWYABRKDSFQ-QVDQXJPCSA-N	UVMNWYABRKDSFQ	CC(NC(=O)C1CCCC(=O)N1)c1nc(C(C)(C)C)cs1	CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1	Z1996663729	['Z1996663729', '(2R)-N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperidine-2-carboxamide', 'Z1996663729', '(2R)-N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperidine-2-carboxamide', None]	309.151098	2.17708	both	enamdisc	pluskal_enamine_5010_E5_id
DCXPJDOQKQJYKA-UHFFFAOYSA-N	DCXPJDOQKQJYKA	CNC1CCN(S(=O)(=O)c2c(C)ccc(S(C)(=O)=O)c2)CC1	CNC1CCN(S(=O)(=O)c2c(C)ccc(S(C)(=O)=O)c2)CC1	Z2443163777	['Z2443163777', '1-(5-methanesulfonyl-2-methylbenzenesulfonyl)-N-methylpiperidin-4-amine', 'Z2443163777', '1-(5-methanesulfonyl-2-methylbenzenesulfonyl)-N-methylpiperidin-4-amine', None]	346.102099	0.5002900000000008	positive	enamdisc	pluskal_enamine_5010_E5_id
UCAZDMBROKDHMK-UHFFFAOYSA-N	UCAZDMBROKDHMK	CCC(O)(C(=O)N1CCC(C(=O)N2CCOCC2)CC1)c1cc(Cl)ccc1	CCC(O)(C(=O)N1CCC(C(=O)N2CCOCC2)CC1)c1cc(Cl)ccc1	Z2002363111	['Z2002363111', '2-(3-chlorophenyl)-2-hydroxy-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one', 'Z2002363111', '2-(3-chlorophenyl)-2-hydroxy-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one', None]	394.165935	1.9802900000000003	both	enamdisc	pluskal_enamine_5010_E5_id
AMNYSVKQONOKNC-UHFFFAOYSA-N	AMNYSVKQONOKNC	Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)cnn1C	Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)cnn1C	Z2205449651	['Z2205449651', '3-(1,5-dimethyl-1H-pyrazole-4-sulfonamido)-2-phenylpropanoic acid', 'Z2205449651', '3-(1,5-dimethyl-1H-pyrazole-4-sulfonamido)-2-phenylpropanoic acid', None]	323.093977	0.6577899999999994	both	enamdisc	pluskal_enamine_5010_E5_id
FJSRWAHZPHUIDV-UHFFFAOYSA-N	FJSRWAHZPHUIDV	CC(C)(C)CC(O)CNc1c2sccc2ncn1	CC(C)(C)CC(O)CNc1c2sccc2ncn1	4,4-dimethyl-1-({thieno[3,2-d]pyrimidin-4-yl}amino)pentan-2-ol	['4,4-dimethyl-1-({thieno[3,2-d]pyrimidin-4-yl}amino)pentan-2-ol']	265.124883	2.09127	both	enamdisc	pluskal_enamine_5010_E5_id
GHZMUURKWCKEOP-UHFFFAOYSA-N	GHZMUURKWCKEOP	CCCn1nc(C(=O)NC2CCC(=O)NC2=O)ccc1=O	CCCn1nc(C(=O)NC2CCC(=O)NC2=O)ccc1=O	AKOS015310995	['AKOS015310995', 'Z1269641015', 'N-(2,6-dioxopiperidin-3-yl)-6-oxo-1-propylpyridazine-3-carboxamide', 'N-(2,6-dioxopiperidin-3-yl)-6-oxo-1-propyl-1,6-dihydropyridazine-3-carboxamide', 'AKOS015310995', 'N-(2,6-dioxopiperidin-3-yl)-6-oxo-1-propyl-1,6-dihydropyridazine-3-carboxamide', None]	292.117155	0.03348	negative	enamdisc	pluskal_enamine_5010_E5_id
WRSRPQNNYLZBRI-UHFFFAOYSA-N	WRSRPQNNYLZBRI	Cc1c2cc(C(=O)N(Cc3ccccn3)C(C)C)cnc2n[nH]1	Cc1c2cc(C(=O)N(Cc3ccccn3)C(C)C)cnc2n[nH]1	Z773903894	['Z773903894', '3-methyl-N-(propan-2-yl)-N-[(pyridin-2-yl)methyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'Z773903894', '3-methyl-N-(propan-2-yl)-N-[(pyridin-2-yl)methyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	309.15896	2.11957	positive	enamdisc	pluskal_enamine_5010_E6_id
QWGBRHJJTOFITI-UHFFFAOYSA-N	QWGBRHJJTOFITI	CC1(C)CCCN(S(=O)(=O)c2cnc(C3OCCO3)s2)CC1	CC1(C)CCCN(S(=O)(=O)c2cnc(C3OCCO3)s2)CC1	Z3027211278	['Z3027211278', '1-{[2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]sulfonyl}-4,4-dimethylazepane', 'Z3027211278', '1-{[2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]sulfonyl}-4,4-dimethylazepane', None]	346.102099	2.22658	positive	enamdisc	pluskal_enamine_5010_E6_id
UCRGIRGWKDKEHD-UHFFFAOYSA-N	UCRGIRGWKDKEHD	O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCCC(Cn2ccnn2)C1	O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCCC(Cn2ccnn2)C1	Z1499625754	['Z1499625754', '1-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-4-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}butane-1,4-dione', 'Z1499625754', '1-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-4-{3-[(1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}butane-1,4-dione', None]	394.211724	1.87879	both	enamdisc	pluskal_enamine_5010_E6_id
BQNFGMDHFGCOMB-UHFFFAOYSA-N	BQNFGMDHFGCOMB	CSCC(C)(C)C(=O)N1CC(=O)Nc2ccccc2C1	CSCC(C)(C)C(=O)N1CC(=O)Nc2ccccc2C1	Z2500774502	['Z2500774502', '4-(2,2-dimethyl-3-methylsulfanylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one', '4-[2,2-dimethyl-3-(methylsulfanyl)propanoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one', 'Z2500774502', '4-[2,2-dimethyl-3-(methylsulfanyl)propanoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one', None]	292.124549	1.92118	positive	enamdisc	pluskal_enamine_5010_E6_id
OMVLYQSZAMJDHC-UHFFFAOYSA-N	OMVLYQSZAMJDHC	CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1	CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1	Z996254876	['Z996254876', 'N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', 'Z996254876', 'N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide', None]	334.179361	2.760660000000001	both	enamdisc	pluskal_enamine_5010_E6_id
HHMXQTYZWQORAJ-GFCCVEGCSA-N	HHMXQTYZWQORAJ	COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1	COc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1	AKOS017438053	['AKOS017438053', '(2R)-2-[(4-methoxyphenyl)formamido]-4-methylpentanoic acid', 'AKOS017438053', '(2R)-2-[(4-methoxyphenyl)formamido]-4-methylpentanoic acid', None]	265.131408	1.4071799999999997	both	enamdisc	pluskal_enamine_5010_E6_id
YUSMLQIBZWMXOQ-UHFFFAOYSA-N	YUSMLQIBZWMXOQ	CCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)nc1C	CCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)nc1C	AKOS026281967	['AKOS026281967', 'Z934511964', '4-[(1-ethyl-2-methyl-1H-imidazole-4-sulfonamido)methyl]benzoic acid', 'AKOS026281967', '4-[(1-ethyl-2-methyl-1H-imidazole-4-sulfonamido)methyl]benzoic acid', None]	323.093977	1.1159799999999993	both	enamdisc	pluskal_enamine_5010_E6_id
LMMZKZMKXIWNIN-UHFFFAOYSA-N	LMMZKZMKXIWNIN	COc1cccc(C2CCCN2S(=O)(=O)c2cn(CC(=O)O)nc2)c1	COc1cccc(C2CCCN2S(=O)(=O)c2cn(CC(=O)O)nc2)c1	Z608686730	['Z608686730', '2-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}-1H-pyrazol-1-yl)acetic acid', 'Z608686730', '2-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}-1H-pyrazol-1-yl)acetic acid', None]	365.104542	0.87697	both	enamdisc	pluskal_enamine_5010_E6_id
PDBYEJFTFQSBLG-UHFFFAOYSA-N	PDBYEJFTFQSBLG	O=C(C1CC1)N1CCc2c1cc(S(=O)(=O)NCc1ccn[nH]1)cc2	O=C(C1CC1)N1CCc2c1cc(S(=O)(=O)NCc1ccn[nH]1)cc2	Z3008310780	['Z3008310780', '1-(cyclopropanecarbonyl)-N-(1H-pyrazol-5-ylmethyl)-2,3-dihydroindole-6-sulfonamide', '1-cyclopropanecarbonyl-N-[(1H-pyrazol-3-yl)methyl]-2,3-dihydro-1H-indole-6-sulfonamide', 'Z3008310780', '1-cyclopropanecarbonyl-N-[(1H-pyrazol-3-yl)methyl]-2,3-dihydro-1H-indole-6-sulfonamide', None]	346.109961	0.5892599999999996	both	enamdisc	pluskal_enamine_5010_E7_id
KROKQUFSHCPPHK-UHFFFAOYSA-N	KROKQUFSHCPPHK	CCc1nn(C)c(CC)c1S(=O)(=O)NC(C(=O)O)c1cccc(C)c1	CCc1nn(C)c(CC)c1S(=O)(=O)NC(C(=O)O)c1cccc(C)c1	AKOS033574064	['AKOS033574064', 'Z1738369771', '2-(3,5-diethyl-1-methyl-1H-pyrazole-4-sulfonamido)-2-(3-methylphenyl)acetic acid', 'AKOS033574064', '2-(3,5-diethyl-1-methyl-1H-pyrazole-4-sulfonamido)-2-(3-methylphenyl)acetic acid', None]	365.140927	1.6306700000000005	both	enamdisc	pluskal_enamine_5010_E7_id
FXCIHJYXRHRKPQ-UHFFFAOYSA-N	FXCIHJYXRHRKPQ	CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1	CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1	Z2993914586	['Z2993914586', 'N-(1-tert-butyl-1H-pyrazol-5-yl)-3-cyclopropylquinoline-2-carboxamide', 'Z2993914586', 'N-(1-tert-butyl-1H-pyrazol-5-yl)-3-cyclopropylquinoline-2-carboxamide', None]	334.179361	3.3975500000000016	positive	enamdisc	pluskal_enamine_5010_E7_id
KTNLAVPVVANBPR-UHFFFAOYSA-N	KTNLAVPVVANBPR	CN(C)C(=O)c1nccc(NC(=O)NC2(C)CCOC2)c1	CN(C)C(=O)c1nccc(NC(=O)NC2(C)CCOC2)c1	Z1518808338	['Z1518808338', 'N,N-dimethyl-4-{[(3-methyloxolan-3-yl)carbamoyl]amino}pyridine-2-carboxamide', 'Z1518808338', 'N,N-dimethyl-4-{[(3-methyloxolan-3-yl)carbamoyl]amino}pyridine-2-carboxamide', None]	292.15354	0.6485799999999997	both	enamdisc	pluskal_enamine_5010_E7_id
FQZQTJCSOQFEIL-UHFFFAOYSA-N	FQZQTJCSOQFEIL	O=C(c1c(Cl)cc([N+](=O)[O-])cc1)N1CCN(CC2CC2)CC1	O=C(c1c(Cl)cc([N+](=O)[O-])cc1)N1CCN(CC2CC2)CC1	Z738463046	['Z738463046', '1-(2-chloro-4-nitrobenzoyl)-4-(cyclopropylmethyl)piperazine', 'Z738463046', '1-(2-chloro-4-nitrobenzoyl)-4-(cyclopropylmethyl)piperazine', None]	323.103669	1.98068	positive	enamdisc	pluskal_enamine_5010_E7_id
KJICLIKAUPHCGC-UHFFFAOYSA-N	KJICLIKAUPHCGC	CC(C)N(Cc1ccccn1)S(=O)(=O)c1c(Cl)cc2NC(=O)COc2c1	CC(C)N(Cc1ccccn1)S(=O)(=O)c1c(Cl)cc2NC(=O)COc2c1	Z736675090	['Z736675090', '6-chloro-3-oxo-N-(propan-2-yl)-N-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide', 'Z736675090', '6-chloro-3-oxo-N-(propan-2-yl)-N-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide', None]	395.070655	1.65946	both	enamdisc	pluskal_enamine_5010_E7_id
XKKVXGAOGKYFOL-UHFFFAOYSA-N	XKKVXGAOGKYFOL	CC(O)CCN(C)C(=O)c1c2OCCOc2ccc1	CC(O)CCN(C)C(=O)c1c2OCCOc2ccc1	Z1332797012	['Z1332797012', 'N-(3-hydroxybutyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide', 'Z1332797012', 'N-(3-hydroxybutyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide', None]	265.131408	0.3211699999999997	positive	enamdisc	pluskal_enamine_5010_E7_id
BUYGYCQDGQKENU-UHFFFAOYSA-N	BUYGYCQDGQKENU	c1ccc(-c2ncc(CN3CCCC(n4cncn4)C3)o2)cc1	c1ccc(-c2ncc(CN3CCCC(n4cncn4)C3)o2)cc1	Z2946784391	['Z2946784391', '1-[(2-phenyl-1,3-oxazol-5-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)piperidine', 'Z2946784391', '1-[(2-phenyl-1,3-oxazol-5-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)piperidine', None]	309.15896	2.33547	positive	enamdisc	pluskal_enamine_5010_E7_id
WWKYWMRNADHIQY-UHFFFAOYSA-N	WWKYWMRNADHIQY	Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O	Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O	Z1550233428	['Z1550233428', '3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoropyridin-4-yl)propanamide', '3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(3-fluoropyridin-4-yl)propanamide', 'Z1550233428', '3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(3-fluoropyridin-4-yl)propanamide', None]	346.118967	0.9873499999999996	both	enamdisc	pluskal_enamine_5010_E8_id
VKZPDGIDVUJTNW-UHFFFAOYSA-N	VKZPDGIDVUJTNW	COc1nc(C)c(NC(=O)NCC2CCCO2)cc1	COc1nc(C)c(NC(=O)NCC2CCCO2)cc1	Z1417707801	['Z1417707801', '1-(6-methoxy-2-methylpyridin-3-yl)-3-[(oxolan-2-yl)methyl]urea', 'Z1417707801', '1-(6-methoxy-2-methylpyridin-3-yl)-3-[(oxolan-2-yl)methyl]urea', None]	265.142641	0.8013899999999994	both	enamdisc	pluskal_enamine_5010_E8_id
KZOPTDCMIVTZEY-UHFFFAOYSA-N	KZOPTDCMIVTZEY	CCc1c(C(=O)N2CCN(c3cccc(C)c3)CC2)nccc1	CCc1c(C(=O)N2CCN(c3cccc(C)c3)CC2)nccc1	AKOS033424132	['AKOS033424132', 'Z1554281127', '1-(3-ethylpyridine-2-carbonyl)-4-(3-methylphenyl)piperazine', 'AKOS033424132', '1-(3-ethylpyridine-2-carbonyl)-4-(3-methylphenyl)piperazine', None]	309.184112	2.3700800000000006	positive	enamdisc	pluskal_enamine_5010_E8_id
GBPUZOMUSXWBOB-UHFFFAOYSA-N	GBPUZOMUSXWBOB	O=C(NC(CN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)c[nH]c1=O	O=C(NC(CN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)c[nH]c1=O	Z2796054489	['Z2796054489', 'N-[2-(morpholin-4-yl)-1-phenylethyl]-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide', 'Z2796054489', 'N-[2-(morpholin-4-yl)-1-phenylethyl]-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide', None]	395.145676	2.932760000000001	both	enamdisc	pluskal_enamine_5010_E8_id
ZISQSSMJTWSTHP-UHFFFAOYSA-N	ZISQSSMJTWSTHP	CC(C)(C)c1csc(CNc2nc(-c3cnccc3)nc3c2CCC3)n1	CC(C)(C)c1csc(CNc2nc(-c3cnccc3)nc3c2CCC3)n1	Z1449841173	['Z1449841173', 'N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine', 'Z1449841173', 'N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine', None]	365.167417	3.4139300000000024	both	enamdisc	pluskal_enamine_5010_E8_id
ZLDOUNYIKPHXOF-UHFFFAOYSA-N	ZLDOUNYIKPHXOF	O=C(OCc1ccccc1)N1CCCC(O)(CN2CCOCC2)C1	O=C(OCc1ccccc1)N1CCCC(O)(CN2CCOCC2)C1	Z2904993239	['Z2904993239', 'benzyl 3-hydroxy-3-[(morpholin-4-yl)methyl]piperidine-1-carboxylate', 'Z2904993239', 'benzyl 3-hydroxy-3-[(morpholin-4-yl)methyl]piperidine-1-carboxylate', None]	334.189257	1.42759	positive	enamdisc	pluskal_enamine_5010_E8_id
QZMVSOJDJKBEMU-UHFFFAOYSA-N	QZMVSOJDJKBEMU	O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F	O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F	Z2655904833	['Z2655904833', '1-({[4-(trifluoromethyl)thiophen-3-yl]formamido}methyl)cyclopropane-1-carboxylic acid', 'Z2655904833', '1-({[4-(trifluoromethyl)thiophen-3-yl]formamido}methyl)cyclopropane-1-carboxylic acid', None]	293.033349	2.2520800000000003	both	enamdisc	pluskal_enamine_5010_E8_id
VPEJMXIOYBWPPC-UHFFFAOYSA-N	VPEJMXIOYBWPPC	O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1	O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1	Z3870524653	['Z3870524653', '3-[4-({2-cyclopropylpyrazolo[1,5-a]pyrazin-4-yl}amino)-1H-pyrazol-1-yl]pyrrolidin-2-one', 'Z3870524653', '3-[4-({2-cyclopropylpyrazolo[1,5-a]pyrazin-4-yl}amino)-1H-pyrazol-1-yl]pyrrolidin-2-one', None]	323.149458	0.5776599999999992	both	enamdisc	pluskal_enamine_5010_E8_id
FAOFRJCUWKHWFQ-UHFFFAOYSA-N	FAOFRJCUWKHWFQ	CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1	CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1	AKOS033509453	['AKOS033509453', 'Z1654821947', '5-fluoro-N-[1-(propan-2-yl)piperidin-4-yl]pyridine-2-carboxamide', 'AKOS033509453', '5-fluoro-N-[1-(propan-2-yl)piperidin-4-yl]pyridine-2-carboxamide', None]	265.15904	1.76859	positive	enamdisc	pluskal_enamine_5010_E9_id
PSGODSDLQRAFNJ-UHFFFAOYSA-N	PSGODSDLQRAFNJ	CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1	CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1	AKOS026656484	['AKOS026656484', '2-(4-chlorophenyl)-2-{[1-(dimethylcarbamoyl)piperidin-4-yl]formamido}butanoic acid', 'AKOS026656484', '2-(4-chlorophenyl)-2-{[1-(dimethylcarbamoyl)piperidin-4-yl]formamido}butanoic acid', None]	395.161184	2.4849900000000007	both	enamdisc	pluskal_enamine_5010_E9_id
ZDYSRPQGYXRDJP-UHFFFAOYSA-N	ZDYSRPQGYXRDJP	O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1	O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1	Z1502069129	['Z1502069129', '4-(hydroxymethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide', 'Z1502069129', '4-(hydroxymethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide', None]	310.071131	1.3577799999999998	both	enamdisc	pluskal_enamine_5010_E9_id
FSDLIUBAFUYSMV-UHFFFAOYSA-N	FSDLIUBAFUYSMV	Cc1cc(C(C)N(C)C(=O)c2cnc(S(C)(=O)=O)cc2)c(C)cc1	Cc1cc(C(C)N(C)C(=O)c2cnc(S(C)(=O)=O)cc2)c(C)cc1	2249293-90-9	"['2249293-90-9' 'EN300-26593075' 'Z2947764571'
 'N-[1-(2,5-dimethylphenyl)ethyl]-6-methanesulfonyl-N-methylpyridine-3-carboxamide'
 'N-[1-(2,5-Dimethylphenyl)ethyl]-N-methyl-6-methylsulfonylpyridine-3-carboxamide']"	346.135114	2.608290000000001	positive	enamdisc	pluskal_enamine_5010_E9_id
MOOXMJKMCUGWKJ-UHFFFAOYSA-N	MOOXMJKMCUGWKJ	CCOc1cc2c(cc1)CN(c1c3ncn(CC)c3ncn1)CC2	CCOc1cc2c(cc1)CN(c1c3ncn(CC)c3ncn1)CC2	6-ethoxy-2-(9-ethyl-9H-purin-6-yl)-1,2,3,4-tetrahydroisoquinoline	['6-ethoxy-2-(9-ethyl-9H-purin-6-yl)-1,2,3,4-tetrahydroisoquinoline']	323.17461	1.42674	positive	enamdisc	pluskal_enamine_5010_E9_id
ZWLPGRPTGMYMJD-UHFFFAOYSA-N	ZWLPGRPTGMYMJD	CC(O)(CNC(=O)c1csc2cncn12)C(F)(F)F	CC(O)(CNC(=O)c1csc2cncn12)C(F)(F)F	N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)imidazo[4,3-b][1,3]thiazole-3-carboxamide	['N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)imidazo[4,3-b][1,3]thiazole-3-carboxamide']	293.044582	1.1699800000000002	both	enamdisc	pluskal_enamine_5010_E9_id
KBDUCORPXQJWSA-UHFFFAOYSA-N	KBDUCORPXQJWSA	Cc1c(C2CCN(C(=O)Nc3cc4c(cc3)ccc(=O)n4C)CC2)cn[nH]1	Cc1c(C2CCN(C(=O)Nc3cc4c(cc3)ccc(=O)n4C)CC2)cn[nH]1	Z2058854775	['Z2058854775', 'N-(1-methyl-2-oxoquinolin-7-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide', '4-(3-methyl-1H-pyrazol-4-yl)-N-(1-methyl-2-oxo-1,2-dihydroquinolin-7-yl)piperidine-1-carboxamide', 'Z2058854775', '4-(3-methyl-1H-pyrazol-4-yl)-N-(1-methyl-2-oxo-1,2-dihydroquinolin-7-yl)piperidine-1-carboxamide', None]	365.185175	2.9629600000000007	both	enamdisc	pluskal_enamine_5010_E9_id
NBODBOQFOOGZGF-UHFFFAOYSA-N	NBODBOQFOOGZGF	O=C(Nc1nn2CCCCc2c1)N1CCC(OC2CCOC2)CC1	O=C(Nc1nn2CCCCc2c1)N1CCC(OC2CCOC2)CC1	Z2113591925	['Z2113591925', '4-(oxolan-3-yloxy)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}piperidine-1-carboxamide', 'Z2113591925', '4-(oxolan-3-yloxy)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}piperidine-1-carboxamide', None]	334.200491	1.5858799999999995	positive	enamdisc	pluskal_enamine_5010_E9_id
MTCMNYUJQDMAAF-UHFFFAOYSA-N	MTCMNYUJQDMAAF	O=C(NC1CCN(C(=O)c2ccncc2)C1)c1nc2ccccc2cc1	O=C(NC1CCN(C(=O)c2ccncc2)C1)c1nc2ccccc2cc1	Z1426622092	['Z1426622092', 'N-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]quinoline-2-carboxamide', 'Z1426622092', 'N-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]quinoline-2-carboxamide', None]	346.142976	1.7364599999999994	positive	enamdisc	pluskal_enamine_5010_E10_id
GEEYTPFHRWNAST-UHFFFAOYSA-N	GEEYTPFHRWNAST	O=C(Nc1cnc(N2CCCC2)cc1)NC1CC(=O)N(c2ccccc2)C1	O=C(Nc1cnc(N2CCCC2)cc1)NC1CC(=O)N(c2ccccc2)C1	Z873321666	['Z873321666', '3-(5-oxo-1-phenylpyrrolidin-3-yl)-1-[6-(pyrrolidin-1-yl)pyridin-3-yl]urea', 'Z873321666', '3-(5-oxo-1-phenylpyrrolidin-3-yl)-1-[6-(pyrrolidin-1-yl)pyridin-3-yl]urea', None]	365.185175	1.4669699999999994	both	enamdisc	pluskal_enamine_5010_E10_id
IUUOXTYBBBDIJA-QUCCMNQESA-N	IUUOXTYBBBDIJA	COc1c(NC(=O)NC2c3ccccc3CC2O)cc(C(=O)N2CCCC2)cc1	COc1c(NC(=O)N[C@H]2c3ccccc3C[C@H]2O)cc(C(=O)N2CCCC2)cc1	AKOS034792373	['AKOS034792373', 'Z1032601218', '1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]urea', '3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]urea', 'AKOS034792373', '3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]urea', None]	395.184506	1.7038499999999996	both	enamdisc	pluskal_enamine_5010_E10_id
WLHHANWDBCHGNB-UHFFFAOYSA-N	WLHHANWDBCHGNB	C=CC(C)(CC)C(=O)N1CCC(c2nc(C(=O)OCC)n[nH]2)CC1	C=CC(C)(CC)C(=O)N1CCC(c2nc(C(=O)OCC)n[nH]2)CC1	Z1887557625	['Z1887557625', 'ethyl 3-[1-(2-ethyl-2-methylbut-3-enoyl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxylate', 'Z1887557625', 'ethyl 3-[1-(2-ethyl-2-methylbut-3-enoyl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxylate', None]	334.200491	2.18028	both	enamdisc	pluskal_enamine_5010_E10_id
WQSYXPKEQCMKDK-UHFFFAOYSA-N	WQSYXPKEQCMKDK	CCc1ccc(CC(=O)N2CCC(c3nccc(C)n3)CC2)cc1	CCc1ccc(CC(=O)N2CCC(c3nccc(C)n3)CC2)cc1	AKOS033519484	['AKOS033519484', '2-(4-ethylphenyl)-1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]ethan-1-one', 'AKOS033519484', '2-(4-ethylphenyl)-1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]ethan-1-one', None]	323.199762	3.077280000000002	positive	enamdisc	pluskal_enamine_5010_E10_id
IADZIRPPYMIYMF-UHFFFAOYSA-N	IADZIRPPYMIYMF	COc1c(C)cc(C)cc1S(=O)(=O)Nc1c(C)onc1C	COc1c(C)cc(C)cc1S(=O)(=O)Nc1c(C)onc1C	Z2010336256	['Z2010336256', 'N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3,5-dimethylbenzenesulfonamide', 'N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3,5-dimethylbenzene-1-sulfonamide', 'Z2010336256', 'N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3,5-dimethylbenzene-1-sulfonamide', None]	310.098728	1.54781	negative	enamdisc	pluskal_enamine_5010_E10_id
LFRFBVWJGLHVJG-UHFFFAOYSA-N	LFRFBVWJGLHVJG	CCc1ccc(C(=O)NCCn2cnc(C(=O)O)c2)s1	CCc1ccc(C(=O)NCCn2cnc(C(=O)O)c2)s1	Z1943975099	['Z1943975099', '1-{2-[(5-ethylthiophen-2-yl)formamido]ethyl}-1H-imidazole-4-carboxylic acid', 'Z1943975099', '1-{2-[(5-ethylthiophen-2-yl)formamido]ethyl}-1H-imidazole-4-carboxylic acid', None]	293.083412	1.47107	both	enamdisc	pluskal_enamine_5010_E10_id
JOJIRQFUDGAVQR-UHFFFAOYSA-N	JOJIRQFUDGAVQR	O=C1CCC(NC(=O)c2ccccc2Cl)C(=O)N1	O=C1CCC(NC(=O)c2ccccc2Cl)C(=O)N1	SCHEMBL20811955	"['SCHEMBL20811955' 'AKOS015296315' 'Z1269639115'
 '2-chloro-N-(2,6-dioxopiperidin-3-yl)benzamide']"	266.04582	0.8202900000000002	missing	enamdisc	pluskal_enamine_5010_E10_id
BZURUWLECOCDOL-UHFFFAOYSA-N	BZURUWLECOCDOL	Cc1c(-c2ccccc2F)onc1NC(=O)N1CC(=O)N(C)C(C)C1	Cc1c(-c2ccccc2F)onc1NC(=O)N1CC(=O)N(C)C(C)C1	Z2003948447	['Z2003948447', 'N-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3,4-dimethyl-5-oxopiperazine-1-carboxamide', 'Z2003948447', 'N-[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]-3,4-dimethyl-5-oxopiperazine-1-carboxamide', None]	346.144119	1.6681800000000002	both	enamdisc	pluskal_enamine_5010_E11_id
SRVOGROSMSIRRZ-UHFFFAOYSA-N	SRVOGROSMSIRRZ	FC(F)(F)c1cccc(CNc2c3cn[nH]c3ncn2)c1	FC(F)(F)c1cccc(CNc2c3cn[nH]c3ncn2)c1	1021134-43-9	['1021134-43-9', 'N-(3-(trifluoromethyl)benzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'AKOS005655405', 'CCG-285406', 'F5285-0069', 'Z237579406', 'N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine', '1021134-43-9', 'N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine', None]	293.08883	2.06535	both	enamdisc	pluskal_enamine_5010_E11_id
OYGVKSZUWGXCRF-UHFFFAOYSA-N	OYGVKSZUWGXCRF	CN1CCN(C(=O)Cc2c(C(=O)N3CCN(C)CC3)cn[nH]2)CC1	CN1CCN(C(=O)Cc2c(C(=O)N3CCN(C)CC3)cn[nH]2)CC1	1-(4-methylpiperazin-1-yl)-2-[4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-5-yl]ethan-1-one	['1-(4-methylpiperazin-1-yl)-2-[4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-5-yl]ethan-1-one']	334.211724	-0.995619999999996	positive	enamdisc	pluskal_enamine_5010_E11_id
GBQPPNGTFKMMHF-UHFFFAOYSA-N	GBQPPNGTFKMMHF	NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1	NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1	{3-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanoyl}urea	['{3-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanoyl}urea']	310.109961	0.0361900000000001	both	enamdisc	pluskal_enamine_5010_E11_id
PLXPNPKALDBHON-UHFFFAOYSA-N	PLXPNPKALDBHON	CC(C)c1nnc2CCC(CN)Cn21	CC(C)c1nnc2CCC(CN)Cn21	1306602-98-1	['1306602-98-1', '[3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine', '(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine', '(3-Isopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine', 'DTXSID001134763', 'AKOS023410404', 'CS-0286364', 'EN300-71119', '5,6,7,8-Tetrahydro-3-(1-methylethyl)-1,2,4-triazolo[4,3-a]pyridine-6-methanamine', '1-[3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine dihydrochloride', '1306602-98-1', '1-[3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine dihydrochloride', None]	194.153147	0.8131799999999999	positive	enamdisc	pluskal_enamine_5010_E11_id
GTGJYLBBEJFAKQ-UHFFFAOYSA-N	GTGJYLBBEJFAKQ	CN(CCNC(=O)NCC(O)c1cc(F)ccc1)C1CCCC1	CN(CCNC(=O)NCC(O)c1cc(F)ccc1)C1CCCC1	Z1130632487	['Z1130632487', '3-{2-[cyclopentyl(methyl)amino]ethyl}-1-[2-(3-fluorophenyl)-2-hydroxyethyl]urea', 'Z1130632487', '3-{2-[cyclopentyl(methyl)amino]ethyl}-1-[2-(3-fluorophenyl)-2-hydroxyethyl]urea', None]	323.200905	1.97799	both	enamdisc	pluskal_enamine_5010_E11_id
CKOMLDHZMJJERL-UHFFFAOYSA-N	CKOMLDHZMJJERL	Cn1nccc1C1CCCN(C(=O)Nc2nn(Cc3ccncc3)cc2)C1	Cn1nccc1C1CCCN(C(=O)Nc2nn(Cc3ccncc3)cc2)C1	Z2016681454	['Z2016681454', '3-(1-methyl-1H-pyrazol-5-yl)-N-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-3-yl}piperidine-1-carboxamide', 'Z2016681454', '3-(1-methyl-1H-pyrazol-5-yl)-N-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-3-yl}piperidine-1-carboxamide', None]	365.196408	1.98137	positive	enamdisc	pluskal_enamine_5010_E11_id
ZRZCGDSQTOEEOO-UHFFFAOYSA-N	ZRZCGDSQTOEEOO	O=C(c1nnc(N2CCC3(CCOC3)C2)n1CCc1ccccc1)N1CCCC1	O=C(c1nnc(N2CCC3(CCOC3)C2)n1CCc1ccccc1)N1CCCC1	AKOS031712473	['AKOS031712473', 'Z2020910068', '7-[4-(2-phenylethyl)-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane', 'AKOS031712473', '7-[4-(2-phenylethyl)-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane', None]	395.232125	1.8835699999999984	positive	enamdisc	pluskal_enamine_5010_E11_id
RVCRIFLTXHKSPE-UHFFFAOYSA-N	RVCRIFLTXHKSPE	Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12	Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12	AKOS034536039	['AKOS034536039', 'Z728994030', '1,3-Benzodioxol-5-yl-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone', '1-(1,3-dioxaindane-5-carbonyl)-4-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazine', 'AKOS034536039', '1-(1,3-dioxaindane-5-carbonyl)-4-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazine', None]	366.144038	-0.505239999999999	positive	enamdisc	pluskal_enamine_5010_E12_id
PSSLWOMUMCFBJO-UHFFFAOYSA-N	PSSLWOMUMCFBJO	O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1	O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1	Z2952023691	['Z2952023691', '2-cyclopropyl-N-(2,2-difluoro-1-phenylethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide', 'Z2952023691', '2-cyclopropyl-N-(2,2-difluoro-1-phenylethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide', None]	346.160518	3.127970000000002	both	enamdisc	pluskal_enamine_5010_E12_id
TWYVJVCWQASHNO-UHFFFAOYSA-N	TWYVJVCWQASHNO	O=S(=O)(c1ccc(NC2CCCC2)cc1)N1CCOCC1	O=S(=O)(c1ccc(NC2CCCC2)cc1)N1CCOCC1	Z2967448020	['Z2967448020', 'N-cyclopentyl-4-(morpholine-4-sulfonyl)aniline', 'Z2967448020', 'N-cyclopentyl-4-(morpholine-4-sulfonyl)aniline', None]	310.135114	1.57338	positive	enamdisc	pluskal_enamine_5010_E12_id
HOYVIQIGQVWGKD-UHFFFAOYSA-N	HOYVIQIGQVWGKD	CCc1cc(CC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)ccc1	CCc1cc(CC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)ccc1	AKOS033381216	['AKOS033381216', 'Z1498483390', '2-(3-ethylphenyl)-1-{4-[6-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one', 'AKOS033381216', '2-(3-ethylphenyl)-1-{4-[6-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one', None]	395.232125	0.8962600000000016	both	enamdisc	pluskal_enamine_5010_E12_id
YIKANIFVTRAGOM-GHMZBOCLSA-N	YIKANIFVTRAGOM	O=C(O)c1cncc(C(=O)NC2CCCCC2F)c1	O=C(O)c1cncc(C(=O)N[C@@H]2CCCC[C@H]2F)c1	Z2755462283	['Z2755462283', 'rac-5-{[(1R,2R)-2-fluorocyclohexyl]carbamoyl}pyridine-3-carboxylic acid', 'Z2755462283', 'rac-5-{[(1R,2R)-2-fluorocyclohexyl]carbamoyl}pyridine-3-carboxylic acid', None]	266.106671	1.68088	both	enamdisc	pluskal_enamine_5010_E12_id
ZTQYXTSENGCZRW-UHFFFAOYSA-N	ZTQYXTSENGCZRW	COc1cc(S(=O)(=O)Nc2c(O)cc(C(=O)O)cc2)cnc1	COc1cc(S(=O)(=O)Nc2c(O)cc(C(=O)O)cc2)cnc1	Z1983646766	['Z1983646766', '3-hydroxy-4-(5-methoxypyridine-3-sulfonamido)benzoic acid', 'Z1983646766', '3-hydroxy-4-(5-methoxypyridine-3-sulfonamido)benzoic acid', None]	324.041607	-0.1733500000000003	both	enamdisc	pluskal_enamine_5010_E12_id
PIJFNLACQLOZAU-UHFFFAOYSA-N	PIJFNLACQLOZAU	Cc1cc(SCc2ccccc2)nc(-c2cnccc2)n1	Cc1cc(SCc2ccccc2)nc(-c2cnccc2)n1	Z883113614	['Z883113614', '4-(benzylsulfanyl)-6-methyl-2-(pyridin-3-yl)pyrimidine', 'Z883113614', '4-(benzylsulfanyl)-6-methyl-2-(pyridin-3-yl)pyrimidine', None]	293.098668	3.541870000000002	positive	enamdisc	pluskal_enamine_5010_E12_id
PFTDBIFZXBIVOF-UHFFFAOYSA-N	PFTDBIFZXBIVOF	Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1	Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1	Z2184059104	['Z2184059104', '2-{4-[(3-cyclopropyl-1-methyl-1H-pyrazol-4-yl)sulfamoyl]phenyl}acetic acid', 'Z2184059104', '2-{4-[(3-cyclopropyl-1-methyl-1H-pyrazol-4-yl)sulfamoyl]phenyl}acetic acid', None]	335.093977	1.1273599999999997	positive	enamdisc	pluskal_enamine_5010_E12_id
LZMZQKQYRDLHOL-UHFFFAOYSA-N	LZMZQKQYRDLHOL	O=C(NCc1ccccn1)c1nc(-c2ccc(Cl)cc2)ncc1	O=C(NCc1ccccn1)c1nc(-c2ccc(Cl)cc2)ncc1	AKOS033761574	['AKOS033761574', 'Z2107545507', '2-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide', '2-(4-chlorophenyl)-N-[(pyridin-2-yl)methyl]pyrimidine-4-carboxamide', 'AKOS033761574', '2-(4-chlorophenyl)-N-[(pyridin-2-yl)methyl]pyrimidine-4-carboxamide', None]	324.077789	2.6325600000000007	positive	enamdisc	pluskal_enamine_5010_E13_id
APYPCNRZAZLHNX-UHFFFAOYSA-N	APYPCNRZAZLHNX	COc1c(C(C)C)cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)c(C)c1	COc1c(C(C)C)cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)c(C)c1	Z1919047077	['Z1919047077', '1-cyclopropyl-4-[4-methoxy-2-methyl-5-(propan-2-yl)benzenesulfonyl]piperazin-2-one', 'Z1919047077', '1-cyclopropyl-4-[4-methoxy-2-methyl-5-(propan-2-yl)benzenesulfonyl]piperazin-2-one', None]	366.161328	1.44248	positive	enamdisc	pluskal_enamine_5010_E13_id
GUZNTUXSELKDAH-UHFFFAOYSA-N	GUZNTUXSELKDAH	Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1	Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1	CHEMBL4977405	['CHEMBL4977405', 'Z3077809803', '1-(5-chloropyrimidin-4-yl)-4-(1-methyl-1H-pyrazol-5-yl)piperidin-4-ol', 'CHEMBL4977405', '1-(5-chloropyrimidin-4-yl)-4-(1-methyl-1H-pyrazol-5-yl)piperidin-4-ol', None]	293.104338	0.91618	positive	enamdisc	pluskal_enamine_5010_E13_id
KWYQDLDDFLTKPW-UHFFFAOYSA-N	KWYQDLDDFLTKPW	CC(C)(C)c1nnc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)s1	CC(C)(C)c1nnc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)s1	Z1411611142	['Z1411611142', '1-[(5-Tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea', '3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', 'Z1411611142', '3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', None]	395.235496	2.56048	both	enamdisc	pluskal_enamine_5010_E13_id
YWYHQCDYVIFHEF-UHFFFAOYSA-N	YWYHQCDYVIFHEF	CCOc1ccc(C(=O)Nc2nc3c(nccc3)n2CC)cc1	CCOc1ccc(C(=O)Nc2nc3c(nccc3)n2CC)cc1	AKOS033810108	['AKOS033810108', 'Z2230720602', '4-ethoxy-N-(3-ethylimidazo[4,5-b]pyridin-2-yl)benzamide', '4-ethoxy-N-{3-ethyl-3H-imidazo[4,5-b]pyridin-2-yl}benzamide', 'AKOS033810108', '4-ethoxy-N-{3-ethyl-3H-imidazo[4,5-b]pyridin-2-yl}benzamide', None]	310.142976	1.77605	positive	enamdisc	pluskal_enamine_5010_E13_id
NCIBOFIMBDGJRH-UHFFFAOYSA-N	NCIBOFIMBDGJRH	CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1	CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1	Z2909981326	['Z2909981326', '1-({[1-(2-chlorophenyl)-2-methylpropan-2-yl]carbamoyl}methyl)-1H-pyrazole-3-carboxylic acid', 'Z2909981326', '1-({[1-(2-chlorophenyl)-2-methylpropan-2-yl]carbamoyl}methyl)-1H-pyrazole-3-carboxylic acid', None]	335.103669	2.26278	both	enamdisc	pluskal_enamine_5010_E13_id
RYDXMTLTPXGZDF-UHFFFAOYSA-N	RYDXMTLTPXGZDF	CN(C(=O)c1c(N)c(=O)[nH]c(=O)[nH]1)C1CCCCC1	CN(C(=O)c1c(N)c(=O)[nH]c(=O)[nH]1)C1CCCCC1	Z1269871471	['Z1269871471', '5-amino-N-cyclohexyl-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide', 'Z1269871471', '5-amino-N-cyclohexyl-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide', None]	266.13789	1.4145599999999996	both	enamdisc	pluskal_enamine_5010_E13_id
GVGCJODNTGUIMK-UHFFFAOYSA-N	GVGCJODNTGUIMK	Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1	Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1	Z1995101090	['Z1995101090', '2-tert-butyl-N,4-dimethyl-N-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,3-thiazole-5-carboxamide', 'Z1995101090', '2-tert-butyl-N,4-dimethyl-N-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,3-thiazole-5-carboxamide', None]	346.182732	3.661070000000003	positive	enamdisc	pluskal_enamine_5010_E13_id
JTLNHAYKSZXIPG-UHFFFAOYSA-N	JTLNHAYKSZXIPG	Cn1nccc1C1CCCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1	Cn1nccc1C1CCCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1	Z607761124	['Z607761124', '2-[3-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide', 'Z607761124', '2-[3-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide', None]	366.166746	2.766970000000001	both	enamdisc	pluskal_enamine_5010_E14_id
VXVREGOCDVONHJ-UHFFFAOYSA-N	VXVREGOCDVONHJ	O=C(Nc1ccc(-c2noc(C(F)F)n2)cc1)N1CCCCO1	O=C(Nc1ccc(-c2noc(C(F)F)n2)cc1)N1CCCCO1	N-{4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2-oxazinane-2-carboxamide	['N-{4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2-oxazinane-2-carboxamide']	324.103397	2.4181600000000003	positive	enamdisc	pluskal_enamine_5010_E14_id
HLVZTOYEQZMVCN-UHFFFAOYSA-N	HLVZTOYEQZMVCN	CCS(=O)(=O)N(C)C1CCN(C(=O)c2cccc(C#N)c2)CC1	CCS(=O)(=O)N(C)C1CCN(C(=O)c2cccc(C#N)c2)CC1	Z1161293165	['Z1161293165', 'N-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-methylethane-1-sulfonamide', 'Z1161293165', 'N-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-methylethane-1-sulfonamide', None]	335.130363	1.33496	positive	enamdisc	pluskal_enamine_5010_E14_id
AORNEBUWRRNXOB-UHFFFAOYSA-N	AORNEBUWRRNXOB	CC(=O)N1CCN(C(C)c2nc(C(C)C)no2)CC1	CC(=O)N1CCN(C(C)c2nc(C(C)C)no2)CC1	Z316260824	['Z316260824', '1-(4-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperazin-1-yl)ethan-1-one', 'Z316260824', '1-(4-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperazin-1-yl)ethan-1-one', None]	266.174276	1.3086799999999998	positive	enamdisc	pluskal_enamine_5010_E14_id
UDEYXQRVRAQVHZ-UHFFFAOYSA-N	UDEYXQRVRAQVHZ	CN(C(=O)c1cccn(C)c1=O)c1nc2ccccc2cc1	CN(C(=O)c1cccn(C)c1=O)c1nc2ccccc2cc1	AKOS033208666	['AKOS033208666', 'Z1264601764', 'N,1-dimethyl-2-oxo-N-(quinolin-2-yl)-1,2-dihydropyridine-3-carboxamide', 'AKOS033208666', 'N,1-dimethyl-2-oxo-N-(quinolin-2-yl)-1,2-dihydropyridine-3-carboxamide', None]	293.116427	2.24625	positive	enamdisc	pluskal_enamine_5010_E14_id
SVXSEIBXDXXNIG-UHFFFAOYSA-N	SVXSEIBXDXXNIG	CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1	CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1	AKOS034482488	['AKOS034482488', 'Z604035384', '4-acetyl-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide', '4-acetyl-N-{4-[(propan-2-yl)carbamoyl]phenyl}-1,4-diazepane-1-carboxamide', 'AKOS034482488', '4-acetyl-N-{4-[(propan-2-yl)carbamoyl]phenyl}-1,4-diazepane-1-carboxamide', None]	346.200491	1.4755799999999994	both	enamdisc	pluskal_enamine_5010_E14_id
CJFCONBNDIBLJA-UHFFFAOYSA-N	CJFCONBNDIBLJA	CC(=O)NC(CC(=O)NC1CCCC1)c1c(F)cccc1F	CC(=O)NC(CC(=O)NC1CCCC1)c1c(F)cccc1F	Z1066496122	['Z1066496122', 'N-cyclopentyl-3-(2,6-difluorophenyl)-3-acetamidopropanamide', 'Z1066496122', 'N-cyclopentyl-3-(2,6-difluorophenyl)-3-acetamidopropanamide', None]	310.149284	2.5361900000000004	both	enamdisc	pluskal_enamine_5010_E14_id
TZEUYVKAMTZSFU-UHFFFAOYSA-N	TZEUYVKAMTZSFU	CS(=O)(=O)N1CCCN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2)CC1	CS(=O)(=O)N1CCCN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2)CC1	Z286255838	['Z286255838', '3-chloro-5-[(4-methanesulfonyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid', 'Z286255838', '3-chloro-5-[(4-methanesulfonyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid', None]	396.021656	0.5314800000000008	both	enamdisc	pluskal_enamine_5010_E14_id
OSPWADNLQHASKS-QWRGUYRKSA-N	OSPWADNLQHASKS	CC(=O)NC1CCCCC1Cc1nn(C)c(=O)n1C	CC(=O)N[C@H]1CCCC[C@H]1Cc1nn(C)c(=O)n1C	rac-N-[(1R,2R)-2-[(1,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetamide	['rac-N-[(1R,2R)-2-[(1,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetamide']	266.174276	1.20138	positive	enamdisc	pluskal_enamine_5010_E15_id
QHYAHEARBBLIMY-UHFFFAOYSA-N	QHYAHEARBBLIMY	Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1	Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1	Z3060242383	['Z3060242383', 'N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide', 'Z3060242383', 'N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide', None]	310.154209	1.4849799999999995	both	enamdisc	pluskal_enamine_5010_E15_id
BQASBBZVUNXTMM-UHFFFAOYSA-N	BQASBBZVUNXTMM	CC(C)OC1CCC(NC(=O)c2ncc3cc(Cl)ccn23)CC1	CC(C)OC1CCC(NC(=O)c2ncc3cc(Cl)ccn23)CC1	Z2497690306	['Z2497690306', '7-chloro-N-[4-(propan-2-yloxy)cyclohexyl]imidazo[1,5-a]pyridine-3-carboxamide', 'Z2497690306', '7-chloro-N-[4-(propan-2-yloxy)cyclohexyl]imidazo[1,5-a]pyridine-3-carboxamide', None]	335.140055	3.1847800000000017	positive	enamdisc	pluskal_enamine_5010_E15_id
ZTBKEOUQNIVAQU-HDICACEKSA-N	ZTBKEOUQNIVAQU	O=C(NC1COCC1NC(=O)C1CCC=CCC1)C1CCC=CCC1	O=C(N[C@H]1COC[C@H]1NC(=O)C1CCC=CCC1)C1CCC=CCC1	Z2964426581	['Z2964426581', 'N-[(3R,4S)-4-(cyclohept-4-ene-1-amido)oxolan-3-yl]cyclohept-4-ene-1-carboxamide', 'Z2964426581', 'N-[(3R,4S)-4-(cyclohept-4-ene-1-amido)oxolan-3-yl]cyclohept-4-ene-1-carboxamide', None]	346.225643	2.478999999999999	both	enamdisc	pluskal_enamine_5010_E15_id
GCWLTPZMXBYQEF-UHFFFAOYSA-N	GCWLTPZMXBYQEF	O=C(O)CCC1CCCN(C(=O)CNC(=O)c2cccs2)C1	O=C(O)CCC1CCCN(C(=O)CNC(=O)c2cccs2)C1	AKOS026384540	['AKOS026384540', 'Z852069568', '3-(1-{2-[(thiophen-2-yl)formamido]acetyl}piperidin-3-yl)propanoic acid', 'AKOS026384540', '3-(1-{2-[(thiophen-2-yl)formamido]acetyl}piperidin-3-yl)propanoic acid', None]	324.114378	1.52659	both	enamdisc	pluskal_enamine_5010_E15_id
MPWDGKUNHRRBIV-UHFFFAOYSA-N	MPWDGKUNHRRBIV	COc1cc(C)c(C(=O)NCC2CCCO2)cc1C(=O)O	COc1cc(C)c(C(=O)NCC2CCCO2)cc1C(=O)O	2-methoxy-4-methyl-5-{[(oxolan-2-yl)methyl]carbamoyl}benzoic acid	['2-methoxy-4-methyl-5-{[(oxolan-2-yl)methyl]carbamoyl}benzoic acid']	293.126323	0.9840799999999998	both	enamdisc	pluskal_enamine_5010_E15_id
JKAMXILVJYKSPM-UHFFFAOYSA-N	JKAMXILVJYKSPM	CC(=O)NCC1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1	CC(=O)NCC1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1	Z1147817196	['Z1147817196', 'N-[(1-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}piperidin-4-yl)methyl]acetamide', 'Z1147817196', 'N-[(1-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}piperidin-4-yl)methyl]acetamide', None]	396.140925	2.2542600000000004	both	enamdisc	pluskal_enamine_5010_E15_id
CUTFAXJWMBIYML-UHFFFAOYSA-N	CUTFAXJWMBIYML	CC(C)Cn1ncc(NC(=O)N2CCc3c(ccc(F)c3)C2)c1C(F)F	CC(C)Cn1ncc(NC(=O)N2CCc3c(ccc(F)c3)C2)c1C(F)F	CHEMBL4946665	['CHEMBL4946665', 'AKOS033431579', 'N-[5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-yl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'CHEMBL4946665', 'N-[5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-yl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	366.166746	3.661260000000002	both	enamdisc	pluskal_enamine_5010_E15_id
REGMLOIDNYGBKW-UHFFFAOYSA-N	REGMLOIDNYGBKW	COc1ccc(C(F)(F)C(=O)Nc2cc3c(cc2)CCN3S(N)(=O)=O)cc1	COc1ccc(C(F)(F)C(=O)Nc2cc3c(cc2)CCN3S(N)(=O)=O)cc1	Z1517254765	['Z1517254765', '2,2-difluoro-2-(4-methoxyphenyl)-N-(1-sulfamoyl-2,3-dihydro-1H-indol-6-yl)acetamide', 'Z1517254765', '2,2-difluoro-2-(4-methoxyphenyl)-N-(1-sulfamoyl-2,3-dihydro-1H-indol-6-yl)acetamide', None]	397.090783	0.6586499999999998	both	enamdisc	pluskal_enamine_5010_E16_id
QADQAJDQEGLMCI-UHFFFAOYSA-N	QADQAJDQEGLMCI	O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2c1ccc(F)c2	O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2c1ccc(F)c2	AKOS033951121	['AKOS033951121', 'Z2595560093', '3-[(5-fluoro-2,3-dihydro-1H-indene-1-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid', '3-[1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', 'AKOS033951121', '3-[1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-N-[(oxolan-2-yl)methyl]formamido]propanoic acid', None]	335.153286	2.22838	both	enamdisc	pluskal_enamine_5010_E16_id
BQRAYRCKMNJAFP-UHFFFAOYSA-N	BQRAYRCKMNJAFP	O=C(Nc1c(Cl)cc(Cl)cn1)c1c(C(F)F)nc(C2CC2)o1	O=C(Nc1c(Cl)cc(Cl)cn1)c1c(C(F)F)nc(C2CC2)o1	2-cyclopropyl-N-(3,5-dichloropyridin-2-yl)-4-(difluoromethyl)-1,3-oxazole-5-carboxamide	['2-cyclopropyl-N-(3,5-dichloropyridin-2-yl)-4-(difluoromethyl)-1,3-oxazole-5-carboxamide']	347.003988	3.8989600000000015	both	enamdisc	pluskal_enamine_5010_E16_id
LKEUESIOVKQCNP-UHFFFAOYSA-N	LKEUESIOVKQCNP	CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1	CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1	Z1428525351	['Z1428525351', '2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide', 'Z1428525351', '2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide', None]	266.174276	0.6239899999999996	both	enamdisc	pluskal_enamine_5010_E16_id
MGIVUEAHYIXEDY-QWHCGFSZSA-N	MGIVUEAHYIXEDY	CC1Cc2c(C(C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1	C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1	rac-(5R,7S)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,5,7-trimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide	['rac-(5R,7S)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,5,7-trimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide']	366.180424	1.5441499999999992	positive	enamdisc	pluskal_enamine_5010_E16_id
RYQUPVCPADZRHX-UHFFFAOYSA-N	RYQUPVCPADZRHX	O=c1ccc(-c2ccccc2F)nn1Cc1ncc(C2CC2)o1	O=c1ccc(-c2ccccc2F)nn1Cc1ncc(C2CC2)o1	2-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-(2-fluorophenyl)-2,3-dihydropyridazin-3-one	['2-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-(2-fluorophenyl)-2,3-dihydropyridazin-3-one']	311.107005	3.3735500000000016	positive	enamdisc	pluskal_enamine_5010_E16_id
ZIPICIGCWRAJPW-UHFFFAOYSA-N	ZIPICIGCWRAJPW	c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1	c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1	AKOS034130547	['AKOS034130547', 'Z3027223732', '3-(5-phenyl-2H-triazol-4-yl)-5-spiro[2.3]hexan-5-yl-1,2,4-oxadiazole', '3-(4-phenyl-1H-1,2,3-triazol-5-yl)-5-{spiro[2.3]hexan-5-yl}-1,2,4-oxadiazole', 'AKOS034130547', '3-(4-phenyl-1H-1,2,3-triazol-5-yl)-5-{spiro[2.3]hexan-5-yl}-1,2,4-oxadiazole', None]	293.12766	2.3645500000000004	both	enamdisc	pluskal_enamine_5010_E16_id
PTVSGPKIPRUNKN-UHFFFAOYSA-N	PTVSGPKIPRUNKN	COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1	COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1	Z2353288125	['Z2353288125', '4-{[2-(4-methoxyphenoxy)ethyl]carbamoyl}morpholine-2-carboxylic acid', 'Z2353288125', '4-{[2-(4-methoxyphenoxy)ethyl]carbamoyl}morpholine-2-carboxylic acid', None]	324.132136	-0.3558199999999982	both	enamdisc	pluskal_enamine_5010_E16_id
HIRRMLALSXTXTM-UHFFFAOYSA-N	HIRRMLALSXTXTM	COCC1CCN(C(=O)c2ccc(C(=O)NCc3cccc(C)c3)cc2)C1	COCC1CCN(C(=O)c2ccc(C(=O)NCc3cccc(C)c3)cc2)C1	4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(3-methylphenyl)methyl]benzamide	['4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(3-methylphenyl)methyl]benzamide']	366.194343	2.814680000000001	both	enamdisc	pluskal_enamine_5010_E17_id
IBXVFBKEWZSPCW-UHFFFAOYSA-N	IBXVFBKEWZSPCW	CC1=C(C(=O)Nc2cn(-c3c(C#N)cccn3)nc2)CCC1	CC1=C(C(=O)Nc2cn(-c3c(C#N)cccn3)nc2)CCC1	Z1689852041	['Z1689852041', 'N-[1-(3-cyanopyridin-2-yl)pyrazol-4-yl]-2-methylcyclopentene-1-carboxamide', 'N-[1-(3-cyanopyridin-2-yl)-1H-pyrazol-4-yl]-2-methylcyclopent-1-ene-1-carboxamide', 'Z1689852041', 'N-[1-(3-cyanopyridin-2-yl)-1H-pyrazol-4-yl]-2-methylcyclopent-1-ene-1-carboxamide', None]	293.12766	1.95255	both	enamdisc	pluskal_enamine_5010_E17_id
CQBIPQCBGUMLQU-LRDDRELGSA-N	CQBIPQCBGUMLQU	c1cn(-c2nccc(-c3noc(C45CNCC4COC5)n3)c2)nc1	c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1	rac-4-{5-[(3aR,6aR)-hexahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1,2,4-oxadiazol-3-yl}-2-(1H-pyrazol-1-yl)pyridine	['rac-4-{5-[(3aR,6aR)-hexahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1,2,4-oxadiazol-3-yl}-2-(1H-pyrazol-1-yl)pyridine']	324.133474	0.1799599999999994	positive	enamdisc	pluskal_enamine_5010_E17_id
YZQPCYSXZSKVGS-UHFFFAOYSA-N	YZQPCYSXZSKVGS	O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1	O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1	Z2000113059	['Z2000113059', 'N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', 'Z2000113059', 'N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', None]	335.166748	2.36477	positive	enamdisc	pluskal_enamine_5010_E17_id
GDVLJPYGRVDQMU-UHFFFAOYSA-N	GDVLJPYGRVDQMU	Cn1ccc(CNC(=O)c2c(Cl)cc(F)cc2)n1	Cn1ccc(CNC(=O)c2c(Cl)cc(F)cc2)n1	AKOS033423432	['AKOS033423432', 'Z1552614376', '2-chloro-4-fluoro-N-[(1-methyl-1H-pyrazol-3-yl)methyl]benzamide', 'AKOS033423432', '2-chloro-4-fluoro-N-[(1-methyl-1H-pyrazol-3-yl)methyl]benzamide', None]	267.057468	2.03318	positive	enamdisc	pluskal_enamine_5010_E17_id
ZNESPZXQGUFOPO-UHFFFAOYSA-N	ZNESPZXQGUFOPO	Cc1cnc(C(=O)N2CCn3c(C(F)(F)F)nc(C4CCN(C)CC4)c3C2)o1	Cc1cnc(C(=O)N2CCn3c(C(F)(F)F)nc(C4CCN(C)CC4)c3C2)o1	Z3414742813	['Z3414742813', '1-methyl-4-[7-(5-methyl-1,3-oxazole-2-carbonyl)-3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl]piperidine', 'Z3414742813', '1-methyl-4-[7-(5-methyl-1,3-oxazole-2-carbonyl)-3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl]piperidine', None]	397.17256	2.389970000000001	positive	enamdisc	pluskal_enamine_5010_E17_id
ODOYHMYZTRXBNS-UHFFFAOYSA-N	ODOYHMYZTRXBNS	Cc1cc2c(C(=O)NC3CCC(=O)NC3=O)cc(C)nc2cc1	Cc1cc2c(C(=O)NC3CCC(=O)NC3=O)cc(C)nc2cc1	Z1474297529	['Z1474297529', 'N-(2,6-dioxopiperidin-3-yl)-2,6-dimethylquinoline-4-carboxamide', 'Z1474297529', 'N-(2,6-dioxopiperidin-3-yl)-2,6-dimethylquinoline-4-carboxamide', None]	311.126991	0.7940899999999995	both	enamdisc	pluskal_enamine_5010_E17_id
QXTDRZUURJKHRC-UHFFFAOYSA-N	QXTDRZUURJKHRC	Cc1cc(Cc2nc(-c3cc4c(OCCCO4)c(Cl)c3)no2)no1	Cc1cc(Cc2nc(-c3cc4c(OCCCO4)c(Cl)c3)no2)no1	Z2996782995	['Z2996782995', '3-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,4-oxadiazole', 'Z2996782995', '3-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,4-oxadiazole', None]	347.067284	1.96955	missing	enamdisc	pluskal_enamine_5010_E17_id
YFXUQWZTXJVZRR-UHFFFAOYSA-N	YFXUQWZTXJVZRR	COc1cc2c(cc1)CN(C(=O)c1csc(NC(C)=O)n1)CCO2	COc1cc2c(cc1)CN(C(=O)c1csc(NC(C)=O)n1)CCO2	AKOS033736245	['AKOS033736245', 'Z2020364924', 'N-[4-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1,3-thiazol-2-yl]acetamide', 'N-[4-(8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,3-thiazol-2-yl]acetamide', 'AKOS033736245', 'N-[4-(8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,3-thiazol-2-yl]acetamide', None]	347.093977	0.7300499999999999	both	enamdisc	pluskal_enamine_5010_E18_id
WAFWUNKBPMAZGT-UHFFFAOYSA-N	WAFWUNKBPMAZGT	O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1	O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1	Z752400328	['Z752400328', '3-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea', 'Z752400328', '3-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea', None]	397.21139	2.111979999999999	both	enamdisc	pluskal_enamine_5010_E18_id
SBLNHGBLPQUTBN-UHFFFAOYSA-N	SBLNHGBLPQUTBN	O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2	O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2	Z1995550336	['Z1995550336', '6-{6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,9-dioxa-6-azaspiro[4.5]decane', 'Z1995550336', '6-{6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,9-dioxa-6-azaspiro[4.5]decane', None]	367.028001	0.2493799999999999	positive	enamdisc	pluskal_enamine_5010_E18_id
FCYCYTCJCXSLNR-UHFFFAOYSA-N	FCYCYTCJCXSLNR	CN(C)CC1(O)CCCN(c2c3ncsc3ncn2)C1	CN(C)CC1(O)CCCN(c2c3ncsc3ncn2)C1	3-[(dimethylamino)methyl]-1-{[1,3]thiazolo[5,4-d]pyrimidin-7-yl}piperidin-3-ol	['3-[(dimethylamino)methyl]-1-{[1,3]thiazolo[5,4-d]pyrimidin-7-yl}piperidin-3-ol']	293.131031	0.1701699999999995	positive	enamdisc	pluskal_enamine_5010_E18_id
GNKLDAYYGBOUDD-UHFFFAOYSA-N	GNKLDAYYGBOUDD	COc1c(F)ccc(C(=O)N2CCC(C(=O)O)C2)c1	COc1c(F)ccc(C(=O)N2CCC(C(=O)O)C2)c1	AKOS019855531	"['AKOS019855531' 'Z1436595767'
 '1-(4-Fluoro-3-methoxybenzoyl)pyrrolidine-3-carboxylic acid']"	267.090686	0.86388	both	enamdisc	pluskal_enamine_5010_E18_id
ZUEIZGSSSNLRKD-FUHWJXTLSA-N	ZUEIZGSSSNLRKD	COc1cccc(C(=O)NC2CCC(=O)NC2c2ccccc2)c1	COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1	rac-3-methoxy-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]benzamide	['rac-3-methoxy-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]benzamide']	324.147393	1.87307	both	enamdisc	pluskal_enamine_5010_E18_id
TWNQFDGSWBSDTK-UHFFFAOYSA-N	TWNQFDGSWBSDTK	CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1	CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1	Z2176788971	['Z2176788971', 'N-[3-(furan-2-yl)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-(pyrimidin-5-yl)acetamide', 'Z2176788971', 'N-[3-(furan-2-yl)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-(pyrimidin-5-yl)acetamide', None]	311.138225	1.87986	both	enamdisc	pluskal_enamine_5010_E18_id
BPQJRAHXCGCAFQ-UHFFFAOYSA-N	BPQJRAHXCGCAFQ	OC(c1ncc[nH]1)C1CCN(c2ncc(-c3ccccc3)nc2)CC1	OC(c1ncc[nH]1)C1CCN(c2ncc(-c3ccccc3)nc2)CC1	Z2199549497	['Z2199549497', '(1H-imidazol-2-yl)[1-(5-phenylpyrazin-2-yl)piperidin-4-yl]methanol', 'Z2199549497', '(1H-imidazol-2-yl)[1-(5-phenylpyrazin-2-yl)piperidin-4-yl]methanol', None]	335.17461	2.00136	both	enamdisc	pluskal_enamine_5010_E18_id
HBQWJYNLRYDCLN-UHFFFAOYSA-N	HBQWJYNLRYDCLN	Cc1cc2c(cc1)oc(N1CCN(CCS(=O)(=O)CC(=O)O)CC1)n2	Cc1cc2c(cc1)oc(N1CCN(CCS(=O)(=O)CC(=O)O)CC1)n2	AKOS026894121	['AKOS026894121', 'Z2111713017', '2-{2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]ethanesulfonyl}acetic acid', 'AKOS026894121', '2-{2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]ethanesulfonyl}acetic acid', None]	367.120192	-0.1061199999999991	both	enamdisc	pluskal_enamine_5010_E19_id
LKHXHQCJCYCUFR-UHFFFAOYSA-N	LKHXHQCJCYCUFR	O=C(CN1CCN(C(=O)NCc2c(-n3ccnc3)nccc2)CC1)N1CCCC1	O=C(CN1CCN(C(=O)NCc2c(-n3ccnc3)nccc2)CC1)N1CCCC1	AKOS034416270	['AKOS034416270', 'Z509956026', 'N-[(2-imidazol-1-ylpyridin-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide', 'N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide', 'AKOS034416270', 'N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide', None]	397.222623	0.4721800000000016	both	enamdisc	pluskal_enamine_5010_E19_id
TUKAHTZHSHASSR-UHFFFAOYSA-N	TUKAHTZHSHASSR	CNC(=O)CN1CCN(C(=O)c2c(F)ccc(C)c2)CC1	CNC(=O)CN1CCN(C(=O)c2c(F)ccc(C)c2)CC1	AKOS011799055	"['AKOS011799055' 'Z992350326'
 '2-[4-(2-fluoro-5-methylbenzoyl)piperazin-1-yl]-N-methylacetamide']"	293.153955	0.5285	positive	enamdisc	pluskal_enamine_5010_E19_id
OGDDYUMFYSUFGG-UHFFFAOYSA-N	OGDDYUMFYSUFGG	Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1	Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1	2-[N-(cyclopropylmethyl)-1-(2,5-dimethylthiophen-3-yl)formamido]acetic acid	['2-[N-(cyclopropylmethyl)-1-(2,5-dimethylthiophen-3-yl)formamido]acetic acid']	267.092914	2.13761	both	enamdisc	pluskal_enamine_5010_E19_id
WDUQCZLJOBDNCH-UHFFFAOYSA-N	WDUQCZLJOBDNCH	O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1	O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1	Z1400513983	['Z1400513983', '4-[(2-fluorophenyl)methylidene]-N-(pyridin-4-yl)piperidine-1-carboxamide', 'Z1400513983', '4-[(2-fluorophenyl)methylidene]-N-(pyridin-4-yl)piperidine-1-carboxamide', None]	311.14339	3.4966800000000022	both	enamdisc	pluskal_enamine_5010_E19_id
OOXZUDLFXWRKJC-UHFFFAOYSA-N	OOXZUDLFXWRKJC	O=C(c1cncc2ccccc12)N1CCC(N2CCNC2=O)CC1	O=C(c1cncc2ccccc12)N1CCC(N2CCNC2=O)CC1	AKOS034555561	"['AKOS034555561' 'Z739012926'
 '1-[1-(Isoquinoline-4-carbonyl)piperidin-4-yl]imidazolidin-2-one']"	324.158626	1.3814700000000002	positive	enamdisc	pluskal_enamine_5010_E19_id
PAVDOJLGAZUJJL-UHFFFAOYSA-N	PAVDOJLGAZUJJL	Cc1ncc2CC(NS(=O)(=O)c3cccc(C(=O)O)c3)CCc2n1	Cc1ncc2CC(NS(=O)(=O)c3cccc(C(=O)O)c3)CCc2n1	Z369321536	['Z369321536', '3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)sulfamoyl]benzoic acid', 'Z369321536', '3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)sulfamoyl]benzoic acid', None]	347.093977	0.99217	both	enamdisc	pluskal_enamine_5010_E19_id
FRLSURFVJAOUNC-UHFFFAOYSA-N	FRLSURFVJAOUNC	O=C(NC(CN1CCCC1)c1ccccc1)c1c2cnccn2nc1	O=C(NC(CN1CCCC1)c1ccccc1)c1c2cnccn2nc1	Z1835996691	['Z1835996691', 'N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrazine-3-carboxamide', 'Z1835996691', 'N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrazine-3-carboxamide', None]	335.17461	1.97257	positive	enamdisc	pluskal_enamine_5010_E19_id
FCQDRPSPVNLPKG-UHFFFAOYSA-N	FCQDRPSPVNLPKG	O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1	O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1	AKOS010976200	"['AKOS010976200' 'Z852067926'
 '3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid']"	267.108228	2.0422	both	enamdisc	pluskal_enamine_5010_E20_id
FZQZTDBXJVNAIK-UHFFFAOYSA-N	FZQZTDBXJVNAIK	Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-]	Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-]	AKOS033406814	['AKOS033406814', 'Z1535029533', '2-[3-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide', 'AKOS033406814', '2-[3-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide', None]	335.184506	1.5070899999999996	both	enamdisc	pluskal_enamine_5010_E20_id
IOZWXEMBNLGGRY-UHFFFAOYSA-N	IOZWXEMBNLGGRY	O=C(Cn1c(C2CCCCC2)nc2ccccc21)N1CCOC2(CCOCC2)C1	O=C(Cn1c(C2CCCCC2)nc2ccccc21)N1CCOC2(CCOCC2)C1	Z1538262443	['Z1538262443', '2-(2-cyclohexyl-1H-1,3-benzodiazol-1-yl)-1-{1,9-dioxa-4-azaspiro[5.5]undecan-4-yl}ethan-1-one', 'Z1538262443', '2-(2-cyclohexyl-1H-1,3-benzodiazol-1-yl)-1-{1,9-dioxa-4-azaspiro[5.5]undecan-4-yl}ethan-1-one', None]	397.236542	3.0088700000000017	both	enamdisc	pluskal_enamine_5010_E20_id
UHRWXUHAAPRVRP-UHFFFAOYSA-N	UHRWXUHAAPRVRP	Cc1csc(NC(=O)N2CCCC3(CCCCC3)C2)n1	Cc1csc(NC(=O)N2CCCC3(CCCCC3)C2)n1	Z1177097950	['Z1177097950', 'N-(4-methyl-1,3-thiazol-2-yl)-2-azaspiro[5.5]undecane-2-carboxamide', 'Z1177097950', 'N-(4-methyl-1,3-thiazol-2-yl)-2-azaspiro[5.5]undecane-2-carboxamide', None]	293.156183	3.594400000000002	positive	enamdisc	pluskal_enamine_5010_E20_id
KKSKZYYAWKBOPA-UHFFFAOYSA-N	KKSKZYYAWKBOPA	CC(C)C(NC(=O)c1c2OCCCn2nc1)c1cc(C(F)(F)F)ccc1	CC(C)C(NC(=O)c1c2OCCCn2nc1)c1cc(C(F)(F)F)ccc1	Z2219917850	['Z2219917850', 'N-{2-methyl-1-[3-(trifluoromethyl)phenyl]propyl}-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxamide', 'Z2219917850', 'N-{2-methyl-1-[3-(trifluoromethyl)phenyl]propyl}-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxamide', None]	367.150762	3.184960000000002	positive	enamdisc	pluskal_enamine_5010_E20_id
AUZHPSAVNQRCKH-UHFFFAOYSA-N	AUZHPSAVNQRCKH	Cc1c2[nH]cc(CC(=O)N3CCCCC3c3nocn3)c2ccc1	Cc1c2[nH]cc(CC(=O)N3CCCCC3c3nocn3)c2ccc1	Z1255904481	['Z1255904481', '2-(7-methyl-1H-indol-3-yl)-1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethan-1-one', 'Z1255904481', '2-(7-methyl-1H-indol-3-yl)-1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethan-1-one', None]	324.158626	2.5630700000000006	both	enamdisc	pluskal_enamine_5010_E20_id
SOBVGSPRQROGBK-UHFFFAOYSA-N	SOBVGSPRQROGBK	Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1	Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1	AKOS033428069	['AKOS033428069', 'Z1560148162', 'N1-(4,6-dimethylpyridin-2-yl)-N4-(propan-2-yl)benzene-1,4-dicarboxamide', 'AKOS033428069', 'N1-(4,6-dimethylpyridin-2-yl)-N4-(propan-2-yl)benzene-1,4-dicarboxamide', None]	311.163377	2.489490000000001	positive	enamdisc	pluskal_enamine_5010_E20_id
AZJMRBGBXIIXAE-UHFFFAOYSA-N	AZJMRBGBXIIXAE	Cc1c(C)c2c(nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c2=O)s1	Cc1c(C)c2c(nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c2=O)s1	Z1526013416	['Z1526013416', '7-({5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)-octahydroimidazo[1,5-a]pyrazine-1,3-dione', 'Z1526013416', '7-({5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)-octahydroimidazo[1,5-a]pyrazine-1,3-dione', None]	347.10521	0.6447799999999998	both	enamdisc	pluskal_enamine_5010_E20_id
GRYHNXVMKPGSMN-UHFFFAOYSA-N	GRYHNXVMKPGSMN	Cc1c(C(=O)N(C)Cc2ccccc2-c2ccccc2)c(S(N)(=O)=O)c(C)o1	Cc1c(C(=O)N(C)Cc2ccccc2-c2ccccc2)c(S(N)(=O)=O)c(C)o1	Z1001165932	"['Z1001165932', ""N-({[1,1'-biphenyl]-2-yl}methyl)-N,2,5-trimethyl-4-sulfamoylfuran-3-carboxamide"", 'Z1001165932', ""N-({[1,1'-biphenyl]-2-yl}methyl)-N,2,5-trimethyl-4-sulfamoylfuran-3-carboxamide"", None]"	398.130028	2.7761700000000005	positive	enamdisc	pluskal_enamine_5010_E21_id
BKIHXVVVQRZZRI-UHFFFAOYSA-N	BKIHXVVVQRZZRI	O=C(Nc1ccccc1-c1n[nH]nn1)C1CCC(C2CC2)CC1	O=C(Nc1ccccc1-c1n[nH]nn1)C1CCC(C2CC2)CC1	Z2915908298	['Z2915908298', '4-cyclopropyl-N-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide', 'Z2915908298', '4-cyclopropyl-N-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide', None]	311.17461	2.2609700000000004	both	enamdisc	pluskal_enamine_5010_E21_id
ZNPFERCYJDRAEQ-UHFFFAOYSA-N	ZNPFERCYJDRAEQ	Cc1noc(C)c1C(=O)NC(C)(C)c1ccccc1Br	Cc1noc(C)c1C(=O)NC(C)(C)c1ccccc1Br	N-[2-(2-bromophenyl)propan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide	['N-[2-(2-bromophenyl)propan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide']	336.04734	3.500200000000002	positive	enamdisc	pluskal_enamine_5010_E21_id
JZOPNLRYRXDYCC-UHFFFAOYSA-N	JZOPNLRYRXDYCC	O=C(NCCN1CCNCC1)c1ccccc1Cl	O=C(NCCN1CCNCC1)c1ccccc1Cl	AKOS009619549	['AKOS009619549', '2-chloro-N-[2-(1-piperazinyl)ethyl]benzamide', 'Z439692256', '2-chloro-N-[2-(piperazin-1-yl)ethyl]benzamide', 'AKOS009619549', '2-chloro-N-[2-(piperazin-1-yl)ethyl]benzamide', None]	267.11384	0.9202900000000008	positive	enamdisc	pluskal_enamine_5010_E21_id
XNKPBPHHEQNXBS-UHFFFAOYSA-N	XNKPBPHHEQNXBS	O=C(c1cnc(-c2ccccn2)nc1)N(CC1CCOC1)C1CC1	O=C(c1cnc(-c2ccccn2)nc1)N(CC1CCOC1)C1CC1	Z2950163638	['Z2950163638', 'N-cyclopropyl-N-[(oxolan-3-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide', 'Z2950163638', 'N-cyclopropyl-N-[(oxolan-3-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide', None]	324.158626	1.74497	positive	enamdisc	pluskal_enamine_5010_E21_id
NWECUVLFNQKWLY-UHFFFAOYSA-N	NWECUVLFNQKWLY	CS(=O)(=O)c1cc(NC(=O)NCCC2CCC(F)(F)C2)ncc1	CS(=O)(=O)c1cc(NC(=O)NCCC2CCC(F)(F)C2)ncc1	Z2953097944	['Z2953097944', '3-[2-(3,3-difluorocyclopentyl)ethyl]-1-(4-methanesulfonylpyridin-2-yl)urea', 'Z2953097944', '3-[2-(3,3-difluorocyclopentyl)ethyl]-1-(4-methanesulfonylpyridin-2-yl)urea', None]	347.111519	1.94348	both	enamdisc	pluskal_enamine_5010_E21_id
OKQSZTRFVZUMHM-LBPRGKRZSA-N	OKQSZTRFVZUMHM	CNC(=O)C(NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C	CNC(=O)[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C	(2S)-N,3-dimethyl-2-{[2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]formamido}butanamide	['(2S)-N,3-dimethyl-2-{[2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]formamido}butanamide']	293.173942	1.78917	both	enamdisc	pluskal_enamine_5010_E21_id
LFBPEEUHPLZMAA-UHFFFAOYSA-N	LFBPEEUHPLZMAA	O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1	O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1	Z2085858053	['Z2085858053', '4-[3-(1-benzofuran-2-yl)-1H-pyrazole-4-carbonyl]-1,8-dioxa-4-azaspiro[5.5]undecane', 'Z2085858053', '4-[3-(1-benzofuran-2-yl)-1H-pyrazole-4-carbonyl]-1,8-dioxa-4-azaspiro[5.5]undecane', None]	367.153206	1.98135	both	enamdisc	pluskal_enamine_5010_E21_id
CDCQOTXDLQYHDK-UHFFFAOYSA-N	CDCQOTXDLQYHDK	CC1C(=O)NCCN1C(=O)C1CCCN(C(=O)C2CC2)C1	CC1C(=O)NCCN1C(=O)C1CCCN(C(=O)C2CC2)C1	AKOS012390181	['AKOS012390181', 'Z1082917036', '4-(1-cyclopropanecarbonylpiperidine-3-carbonyl)-3-methylpiperazin-2-one', 'AKOS012390181', '4-(1-cyclopropanecarbonylpiperidine-3-carbonyl)-3-methylpiperazin-2-one', None]	293.173942	-0.0180999999999997	positive	enamdisc	pluskal_enamine_5010_E22_id
ITDCIJFAUSABSD-UHFFFAOYSA-N	ITDCIJFAUSABSD	CNS(=O)(=O)c1csc(C(=O)N2CCc3cccc(C)c32)c1	CNS(=O)(=O)c1csc(C(=O)N2CCc3cccc(C)c32)c1	Z1543027175	['Z1543027175', 'N-methyl-5-(7-methyl-2,3-dihydro-1H-indole-1-carbonyl)thiophene-3-sulfonamide', 'Z1543027175', 'N-methyl-5-(7-methyl-2,3-dihydro-1H-indole-1-carbonyl)thiophene-3-sulfonamide', None]	336.060234	1.51477	both	enamdisc	pluskal_enamine_5010_E22_id
NGBOADJRYGAWNY-UHFFFAOYSA-N	NGBOADJRYGAWNY	Cc1cc2c(cc1)N(C(=O)Nc1cnc(C)nc1)CC2	Cc1cc2c(cc1)N(C(=O)Nc1cnc(C)nc1)CC2	Z2292032654	['Z2292032654', '5-methyl-N-(2-methylpyrimidin-5-yl)-2,3-dihydro-1H-indole-1-carboxamide', 'Z2292032654', '5-methyl-N-(2-methylpyrimidin-5-yl)-2,3-dihydro-1H-indole-1-carboxamide', None]	268.132411	1.76269	both	enamdisc	pluskal_enamine_5010_E22_id
QTYHNCSLTXMXEF-UHFFFAOYSA-N	QTYHNCSLTXMXEF	CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1	CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1	AKOS033790856	['AKOS033790856', 'Z2187644983', 'N-(8-methyl-3,4-dihydro-2H-chromen-3-yl)-4-(methylsulfamoyl)piperidine-1-carboxamide', 'N-(8-methyl-3,4-dihydro-2H-1-benzopyran-3-yl)-4-(methylsulfamoyl)piperidine-1-carboxamide', 'AKOS033790856', 'N-(8-methyl-3,4-dihydro-2H-1-benzopyran-3-yl)-4-(methylsulfamoyl)piperidine-1-carboxamide', None]	367.156577	0.449890000000001	both	enamdisc	pluskal_enamine_5010_E22_id
NDVBXUCDZCCEME-UHFFFAOYSA-N	NDVBXUCDZCCEME	Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12	Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12	N-{8-methylimidazo[1,2-a]pyridin-6-yl}-3-(1H-pyrazol-4-yl)piperidine-1-carboxamide	['N-{8-methylimidazo[1,2-a]pyridin-6-yl}-3-(1H-pyrazol-4-yl)piperidine-1-carboxamide']	324.169859	2.07308	both	enamdisc	pluskal_enamine_5010_E22_id
YOOZPTDNLUJLJC-UHFFFAOYSA-N	YOOZPTDNLUJLJC	NC(=O)N1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)cc2)CC1	NC(=O)N1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)cc2)CC1	4-[1-(4-chlorophenyl)-1H-pyrazole-3-carbonyl]-1,4-diazepane-1-carboxamide	['4-[1-(4-chlorophenyl)-1H-pyrazole-3-carbonyl]-1,4-diazepane-1-carboxamide']	347.114902	1.5075800000000006	positive	enamdisc	pluskal_enamine_5010_E22_id
YUQDYQVIVNJKKO-UHFFFAOYSA-N	YUQDYQVIVNJKKO	CN(C)c1ccc(C2(C(=O)N3CC(n4cncn4)C3)CC2)cc1	CN(C)c1ccc(C2(C(=O)N3CC(n4cncn4)C3)CC2)cc1	Z2220060210	['Z2220060210', 'N,N-dimethyl-4-{1-[3-(1H-1,2,4-triazol-1-yl)azetidine-1-carbonyl]cyclopropyl}aniline', 'Z2220060210', 'N,N-dimethyl-4-{1-[3-(1H-1,2,4-triazol-1-yl)azetidine-1-carbonyl]cyclopropyl}aniline', None]	311.17461	1.023879999999999	positive	enamdisc	pluskal_enamine_5010_E22_id
WSFQVJHVIVZGLL-UHFFFAOYSA-N	WSFQVJHVIVZGLL	CCc1nn(C)cc1C(=O)N(Cc1nc(N2CCCCC2)nc(C)c1)CC(C)C	CCc1nn(C)cc1C(=O)N(Cc1nc(N2CCCCC2)nc(C)c1)CC(C)C	Z1576435502	['Z1576435502', '3-ethyl-1-methyl-N-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]methyl}-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide', 'Z1576435502', '3-ethyl-1-methyl-N-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]methyl}-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide', None]	398.27941	2.770170000000001	positive	enamdisc	pluskal_enamine_5010_E22_id
QZVXZFBNENVFOK-UHFFFAOYSA-N	QZVXZFBNENVFOK	Cc1cc(COCC(=O)N2CC(C)Oc3c2cc(Cl)cc3)no1	Cc1cc(COCC(=O)N2CC(C)Oc3c2cc(Cl)cc3)no1	Z3049266083	['Z3049266083', '1-(6-Chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethanone', '1-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one', 'Z3049266083', '1-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethan-1-one', None]	336.087685	2.01468	positive	enamdisc	pluskal_enamine_5010_F3_id
ICKHCAMBKGVMDS-UHFFFAOYSA-N	ICKHCAMBKGVMDS	COc1ccc(C(CCO)NC(=O)c2cc3c(CCOC3)s2)cc1	COc1ccc(C(CCO)NC(=O)c2cc3c(CCOC3)s2)cc1	Z1540302781	['Z1540302781', 'N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-4H,6H,7H-thieno[3,2-c]pyran-2-carboxamide', 'Z1540302781', 'N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-4H,6H,7H-thieno[3,2-c]pyran-2-carboxamide', None]	347.119129	2.00165	both	enamdisc	pluskal_enamine_5010_F3_id
LXAHUBJBPCRMHQ-UHFFFAOYSA-N	LXAHUBJBPCRMHQ	CN1CCN(c2nnc(C(=O)O)cc2)CC1	CN1CCN(c2nnc(C(=O)O)cc2)CC1	6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid	"['6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid' '938137-39-4'
 'SCHEMBL64557' 'LXAHUBJBPCRMHQ-UHFFFAOYSA-N' 'AKOS010006155'
 'EN300-1225295' 'F1967-1502' '2460749-23-7'
 '6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid dihydrochloride'
 'EN300-6743054'
 '6-(4-Methylpiperazin-1-yl)pyridazine-3-carboxylic acid;dihydrochloride']"	222.111676	-0.508719999999999	positive	enamdisc	pluskal_enamine_5010_F3_id
DZTWSBMDCMGFBH-UHFFFAOYSA-N	DZTWSBMDCMGFBH	NC(=O)C1(CNC(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2)CCOCC1	NC(=O)C1(CNC(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2)CCOCC1	Z647921540	['Z647921540', '4-({[3-(4-fluorobenzamido)phenyl]formamido}methyl)oxane-4-carboxamide', 'Z647921540', '4-({[3-(4-fluorobenzamido)phenyl]formamido}methyl)oxane-4-carboxamide', None]	399.159434	1.5998699999999988	both	enamdisc	pluskal_enamine_5010_F3_id
XDKXISYKBUTOIG-UHFFFAOYSA-N	XDKXISYKBUTOIG	COc1c(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc(F)cc1	COc1c(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc(F)cc1	Z1203076506	['Z1203076506', '5-fluoro-2-methoxy-N-[3-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', 'Z1203076506', '5-fluoro-2-methoxy-N-[3-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', None]	312.102254	1.5939499999999998	both	enamdisc	pluskal_enamine_5010_F3_id
YPHPUOHYJUZODV-UHFFFAOYSA-N	YPHPUOHYJUZODV	COc1cccc(CC(NS(=O)(=O)c2cocc2)C(=O)O)c1	COc1cccc(CC(NS(=O)(=O)c2cocc2)C(=O)O)c1	Z2066021707	['Z2066021707', '2-(furan-3-sulfonamido)-3-(3-methoxyphenyl)propanoic acid', 'Z2066021707', '2-(furan-3-sulfonamido)-3-(3-methoxyphenyl)propanoic acid', None]	325.062008	0.63727	negative	enamdisc	pluskal_enamine_5010_F3_id
CEOQPJQKXZQQBB-UHFFFAOYSA-N	CEOQPJQKXZQQBB	CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1	CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1	Z1888353643	['Z1888353643', '2-[1-(2-chloro-4-methylphenyl)-N-methylformamido]butanoic acid', 'Z1888353643', '2-[1-(2-chloro-4-methylphenyl)-N-methylformamido]butanoic acid', None]	269.081871	2.4742000000000006	both	enamdisc	pluskal_enamine_5010_F3_id
ULLVRVAOLVGDLQ-UHFFFAOYSA-N	ULLVRVAOLVGDLQ	COCC1(O)CCN(C(=O)NC2CCN(c3cc(Cl)ccc3)C2)CC1	COCC1(O)CCN(C(=O)NC2CCN(c3cc(Cl)ccc3)C2)CC1	N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide	['N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide']	367.166269	1.72099	positive	enamdisc	pluskal_enamine_5010_F3_id
JVFRKORURZDQLY-UHFFFAOYSA-N	JVFRKORURZDQLY	Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1	Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1	Z2674895549	['Z2674895549', '8-[4-(3,4-dimethylphenoxy)butanoyl]-5,6,7,8-tetrahydro-1,8-naphthyridine-2-carboxamide', 'Z2674895549', '8-[4-(3,4-dimethylphenoxy)butanoyl]-5,6,7,8-tetrahydro-1,8-naphthyridine-2-carboxamide', None]	367.189592	1.873879999999999	positive	enamdisc	pluskal_enamine_5010_F4_id
DJCZMKQFCRRNPO-UHFFFAOYSA-N	DJCZMKQFCRRNPO	O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2cc1	O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2cc1	AKOS019729135	['AKOS019729135', 'Z1436302267', '1-(naphthalene-2-amido)cyclobutane-1-carboxylic acid', 'AKOS019729135', '1-(naphthalene-2-amido)cyclobutane-1-carboxylic acid', None]	269.105193	2.09377	both	enamdisc	pluskal_enamine_5010_F4_id
UUIYKLHCQXUSQH-UHFFFAOYSA-N	UUIYKLHCQXUSQH	O=C(NCc1cc(F)c(Oc2cnccc2)cc1)N1CCC(C2CCOCC2)C1	O=C(NCc1cc(F)c(Oc2cnccc2)cc1)N1CCC(C2CCOCC2)C1	Z1514950392	['Z1514950392', 'N-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}-3-(oxan-4-yl)pyrrolidine-1-carboxamide', 'Z1514950392', 'N-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}-3-(oxan-4-yl)pyrrolidine-1-carboxamide', None]	399.19582	2.991570000000002	both	enamdisc	pluskal_enamine_5010_F4_id
GNSRHGMSFUXWKB-UHFFFAOYSA-N	GNSRHGMSFUXWKB	Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O	Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O	Z1348552824	['Z1348552824', '8-{[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl}-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione', 'Z1348552824', '8-{[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl}-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione', None]	347.120524	0.7760499999999997	both	enamdisc	pluskal_enamine_5010_F4_id
JNZJQNZSKXYUBB-UHFFFAOYSA-N	JNZJQNZSKXYUBB	O=C(Cn1ccc2ccccc21)NC1CCn2ccnc2C1	O=C(Cn1ccc2ccccc21)NC1CCn2ccnc2C1	Z1747729650	['Z1747729650', 'N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-7-yl}-2-(1H-indol-1-yl)acetamide', 'Z1747729650', 'N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-7-yl}-2-(1H-indol-1-yl)acetamide', None]	294.148061	1.4858699999999998	both	enamdisc	pluskal_enamine_5010_F4_id
ISBJFJLQYNPNEW-UHFFFAOYSA-N	ISBJFJLQYNPNEW	O=C(NCC1CCCO1)c1nnc(-c2c(F)cccc2F)s1	O=C(NCC1CCCO1)c1nnc(-c2c(F)cccc2F)s1	Z2361048968	['Z2361048968', '5-(2,6-difluorophenyl)-N-[(oxolan-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide', 'Z2361048968', '5-(2,6-difluorophenyl)-N-[(oxolan-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide', None]	325.069654	1.9573700000000005	positive	enamdisc	pluskal_enamine_5010_F4_id
UQLOWRYEQDZUFR-UHFFFAOYSA-N	UQLOWRYEQDZUFR	CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1	CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1	Z1739165225	['Z1739165225', '2-[4-(ethanesulfonyl)piperazin-1-yl]-2-phenylacetic acid', 'Z1739165225', '2-[4-(ethanesulfonyl)piperazin-1-yl]-2-phenylacetic acid', None]	312.114378	0.72489	both	enamdisc	pluskal_enamine_5010_F4_id
NNCIDTBEWFDYPX-UHFFFAOYSA-N	NNCIDTBEWFDYPX	Cc1nc2cc(C)nn2c(C(=O)NC(C)C2(S(C)(=O)=O)CC2)c1	Cc1nc2cc(C)nn2c(C(=O)NC(C)C2(S(C)(=O)=O)CC2)c1	Z2071517507	['Z2071517507', 'N-[1-(1-methanesulfonylcyclopropyl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide', 'Z2071517507', 'N-[1-(1-methanesulfonylcyclopropyl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide', None]	336.125611	0.6633	positive	enamdisc	pluskal_enamine_5010_F4_id
FXNPJVYYZBGGCK-UHFFFAOYSA-N	FXNPJVYYZBGGCK	CC(CNC(=O)Nc1cc2c(cc1)[nH]nc2)c1ccccc1	CC(CNC(=O)Nc1cc2c(cc1)[nH]nc2)c1ccccc1	Z1134159718	['Z1134159718', '3-(1H-indazol-5-yl)-1-(2-phenylpropyl)urea', 'Z1134159718', '3-(1H-indazol-5-yl)-1-(2-phenylpropyl)urea', None]	294.148061	2.62436	both	enamdisc	pluskal_enamine_5010_F5_id
ZUXDDEBEHNQHST-UHFFFAOYSA-N	ZUXDDEBEHNQHST	O=C(O)c1c(CN2CCCCCC2CO)ccs1	O=C(O)c1c(CN2CCCCCC2CO)ccs1	Z1722359134	['Z1722359134', '3-{[2-(hydroxymethyl)azepan-1-yl]methyl}thiophene-2-carboxylic acid', 'Z1722359134', '3-{[2-(hydroxymethyl)azepan-1-yl]methyl}thiophene-2-carboxylic acid', None]	269.108564	2.07378	both	enamdisc	pluskal_enamine_5010_F5_id
HICDAOCUXXVJTA-UHFFFAOYSA-N	HICDAOCUXXVJTA	Cc1c[nH]cc1C(=O)N1CCC(c2ccc(S(N)(=O)=O)cc2)CC1	Cc1c[nH]cc1C(=O)N1CCC(c2ccc(S(N)(=O)=O)cc2)CC1	Z2964141226	['Z2964141226', '4-[1-(4-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]benzene-1-sulfonamide', 'Z2964141226', '4-[1-(4-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]benzene-1-sulfonamide', None]	347.130363	1.71818	both	enamdisc	pluskal_enamine_5010_F5_id
SZTXHYLUHHAAGU-UHFFFAOYSA-N	SZTXHYLUHHAAGU	CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1	CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1	Z1527544352	['Z1527544352', '2-(4-fluorophenyl)-1-({[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methyl}amino)propan-2-ol', 'Z1527544352', '2-(4-fluorophenyl)-1-({[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methyl}amino)propan-2-ol', None]	336.130777	2.966870000000001	positive	enamdisc	pluskal_enamine_5010_F5_id
JMBCIDQYGPMTEU-UHFFFAOYSA-N	JMBCIDQYGPMTEU	Cc1nc2c(cc1)oc(C(=O)N1CCCCC1c1nocn1)c2	Cc1nc2c(cc1)oc(C(=O)N1CCCCC1c1nocn1)c2	Z1239439850	['Z1239439850', '1-{5-methylfuro[3,2-b]pyridine-2-carbonyl}-2-(1,2,4-oxadiazol-3-yl)piperidine', 'Z1239439850', '1-{5-methylfuro[3,2-b]pyridine-2-carbonyl}-2-(1,2,4-oxadiazol-3-yl)piperidine', None]	312.12224	2.2940700000000005	positive	enamdisc	pluskal_enamine_5010_F5_id
VSUVRWXIAOUKBD-UHFFFAOYSA-N	VSUVRWXIAOUKBD	Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1	Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1	Z1116849248	['Z1116849248', 'N-[(5-methyl-1H-1,2,4-triazol-3-yl)(phenyl)methyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide', 'Z1116849248', 'N-[(5-methyl-1H-1,2,4-triazol-3-yl)(phenyl)methyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide', None]	400.151096	3.867670000000002	both	enamdisc	pluskal_enamine_5010_F5_id
KAJFPNFQWSACNN-UHFFFAOYSA-N	KAJFPNFQWSACNN	COc1cc(NS(=O)(=O)c2cn(C)nc2C)c(C(=O)O)cc1	COc1cc(NS(=O)(=O)c2cn(C)nc2C)c(C(=O)O)cc1	2-(1,3-dimethyl-1H-pyrazole-4-sulfonamido)-4-methoxybenzoic acid	['2-(1,3-dimethyl-1H-pyrazole-4-sulfonamido)-4-methoxybenzoic acid']	325.073242	0.1756699999999997	both	enamdisc	pluskal_enamine_5010_F5_id
ZABWBHCWTGYCME-UHFFFAOYSA-N	ZABWBHCWTGYCME	Cc1ccc(-n2nc(NC(=O)N3CCCC3C(=O)NC3CC3)cc2C)cc1	Cc1ccc(-n2nc(NC(=O)N3CCCC3C(=O)NC3CC3)cc2C)cc1	N2-cyclopropyl-N1-[5-methyl-1-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidine-1,2-dicarboxamide	['N2-cyclopropyl-N1-[5-methyl-1-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidine-1,2-dicarboxamide']	367.200825	2.083999999999999	positive	enamdisc	pluskal_enamine_5010_F5_id
RRPBKFCYTZQARQ-UHFFFAOYSA-N	RRPBKFCYTZQARQ	Cc1cnc(C(=O)NC(CO)c2ccccc2C(F)(F)F)cn1	Cc1cnc(C(=O)NC(CO)c2ccccc2C(F)(F)F)cn1	Z2963396483	['Z2963396483', 'N-{2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl}-5-methylpyrazine-2-carboxamide', 'Z2963396483', 'N-{2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl}-5-methylpyrazine-2-carboxamide', None]	325.103811	2.04838	positive	enamdisc	pluskal_enamine_5010_F6_id
ZVZQNJHBJVPMBM-UHFFFAOYSA-N	ZVZQNJHBJVPMBM	Cc1cc(C(=O)N2CCOCC23CCOC3)nc2ccccc12	Cc1cc(C(=O)N2CCOCC23CCOC3)nc2ccccc12	Z1995541255	['Z1995541255', '6-(4-methylquinoline-2-carbonyl)-2,9-dioxa-6-azaspiro[4.5]decane', 'Z1995541255', '6-(4-methylquinoline-2-carbonyl)-2,9-dioxa-6-azaspiro[4.5]decane', None]	312.147393	1.6368799999999997	positive	enamdisc	pluskal_enamine_5010_F6_id
ATCMYZRQPUEJNO-UHFFFAOYSA-N	ATCMYZRQPUEJNO	CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1	CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1	Z2000166596	['Z2000166596', 'N-[2-(1,3-thiazol-2-yl)propyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', 'Z2000166596', 'N-[2-(1,3-thiazol-2-yl)propyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', None]	295.135448	2.15639	positive	enamdisc	pluskal_enamine_5010_F6_id
INJNNDHJGBFHHE-UHFFFAOYSA-N	INJNNDHJGBFHHE	Cc1cc(C2CCCN2S(=O)(=O)c2c3OCCCn3nc2)ccc1	Cc1cc(C2CCCN2S(=O)(=O)c2c3OCCCn3nc2)ccc1	Z2358474716	['Z2358474716', '2-(3-methylphenyl)-1-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonyl}pyrrolidine', 'Z2358474716', '2-(3-methylphenyl)-1-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonyl}pyrrolidine', None]	347.130363	1.81998	positive	enamdisc	pluskal_enamine_5010_F6_id
LUDFQDDHYQALCP-UHFFFAOYSA-N	LUDFQDDHYQALCP	Fc1c2nc(N3CCCCC3c3nc4ccccc4[nH]3)oc2ccc1	Fc1c2nc(N3CCCCC3c3nc4ccccc4[nH]3)oc2ccc1	Z2274394002	['Z2274394002', '2-[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-fluoro-1,3-benzoxazole', 'Z2274394002', '2-[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-fluoro-1,3-benzoxazole', None]	336.138639	3.2826400000000016	positive	enamdisc	pluskal_enamine_5010_F6_id
NBIZJMWUFJLBMJ-UHFFFAOYSA-N	NBIZJMWUFJLBMJ	Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2C)cnn1-c1ccncc1	Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2C)cnn1-c1ccncc1	Z1538435183	['Z1538435183', 'N-(1-cyclopropanecarbonyl-3-methylpiperidin-4-yl)-5-methyl-1-(pyridin-4-yl)-1H-pyrazole-4-carboxamide', 'Z1538435183', 'N-(1-cyclopropanecarbonyl-3-methylpiperidin-4-yl)-5-methyl-1-(pyridin-4-yl)-1H-pyrazole-4-carboxamide', None]	367.200825	1.653089999999999	both	enamdisc	pluskal_enamine_5010_F6_id
VTKYZDZSAOKIPJ-UHFFFAOYSA-N	VTKYZDZSAOKIPJ	O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1	O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1	Z996585390	['Z996585390', 'N-[4-({[2-(cyclopropylmethoxy)phenyl]formamido}methyl)phenyl]pyridine-4-carboxamide', 'Z996585390', 'N-[4-({[2-(cyclopropylmethoxy)phenyl]formamido}methyl)phenyl]pyridine-4-carboxamide', None]	401.173942	3.0455500000000013	both	enamdisc	pluskal_enamine_5010_F6_id
WRXHHUIWJZEOIP-UHFFFAOYSA-N	WRXHHUIWJZEOIP	O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1	O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1	Z2228277188	['Z2228277188', 'N-benzyl-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide', 'Z2228277188', 'N-benzyl-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide', None]	269.116427	2.31306	both	enamdisc	pluskal_enamine_5010_F6_id
KNEFRVRXAWFHSW-UHFFFAOYSA-N	KNEFRVRXAWFHSW	Cc1c(CC(=O)N(Cc2ccccc2)C(C)c2ccccn2)c(=O)n2[nH]ccc2n1	Cc1c(CC(=O)N(Cc2ccccc2)C(C)c2ccccn2)c(=O)n2[nH]ccc2n1	Z1147913935	['Z1147913935', 'N-benzyl-2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}-N-[1-(pyridin-2-yl)ethyl]acetamide', 'Z1147913935', 'N-benzyl-2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}-N-[1-(pyridin-2-yl)ethyl]acetamide', None]	401.185175	3.525360000000002	both	enamdisc	pluskal_enamine_5010_F7_id
OPCVCXBWEMAXIK-UHFFFAOYSA-N	OPCVCXBWEMAXIK	CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1	CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1	3-{[(4-butoxyphenyl)methyl]amino}-3-methyl-1lambda6-thiolane-1,1-dione hydrochloride	['3-{[(4-butoxyphenyl)methyl]amino}-3-methyl-1lambda6-thiolane-1,1-dione hydrochloride']	311.155515	2.01518	positive	enamdisc	pluskal_enamine_5010_F7_id
KEPFXYRSOSAPAK-RTBURBONSA-N	KEPFXYRSOSAPAK	CCn1ccnc1C1OCCC1C(=O)NC1(c2cccc(C)c2)CCCC1	CCn1ccnc1[C@@H]1OCC[C@H]1C(=O)NC1(c2cccc(C)c2)CCCC1	(2R,3R)-2-(1-ethyl-1H-imidazol-2-yl)-N-[1-(3-methylphenyl)cyclopentyl]oxolane-3-carboxamide	['(2R,3R)-2-(1-ethyl-1H-imidazol-2-yl)-N-[1-(3-methylphenyl)cyclopentyl]oxolane-3-carboxamide']	367.225977	3.7105900000000025	positive	enamdisc	pluskal_enamine_5010_F7_id
LWJVLPFROGCKAI-UHFFFAOYSA-N	LWJVLPFROGCKAI	CNC(=O)c1cc(NC(=O)CNC(=O)CNC(C)=O)c(OC)cc1	CNC(=O)c1cc(NC(=O)CNC(=O)CNC(C)=O)c(OC)cc1	Z878587472	['Z878587472', '3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methoxy-N-methylbenzamide', '3-[2-(2-acetamidoacetamido)acetamido]-4-methoxy-N-methylbenzamide', 'Z878587472', '3-[2-(2-acetamidoacetamido)acetamido]-4-methoxy-N-methylbenzamide', None]	336.14337	-1.6521299999999977	both	enamdisc	pluskal_enamine_5010_F7_id
UXTNSWYXCKOPJN-UHFFFAOYSA-N	UXTNSWYXCKOPJN	CC1CN(C(=O)c2cc(Oc3ccccn3)ccc2)CC(=O)N1C	CC1CN(C(=O)c2cc(Oc3ccccn3)ccc2)CC(=O)N1C	Z2776673031	['Z2776673031', '1,6-dimethyl-4-[3-(pyridin-2-yloxy)benzoyl]piperazin-2-one', 'Z2776673031', '1,6-dimethyl-4-[3-(pyridin-2-yloxy)benzoyl]piperazin-2-one', None]	325.142641	1.19707	positive	enamdisc	pluskal_enamine_5010_F7_id
QYORBTWCUMUHCW-UHFFFAOYSA-N	QYORBTWCUMUHCW	Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C	Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C	Z1550005648	['Z1550005648', '4-(2,6-dimethylthiomorpholine-4-carbonyl)-2,5,6-trimethyl-2,3-dihydropyridazin-3-one', 'Z1550005648', '4-(2,6-dimethylthiomorpholine-4-carbonyl)-2,5,6-trimethyl-2,3-dihydropyridazin-3-one', None]	295.135448	2.0989	positive	enamdisc	pluskal_enamine_5010_F7_id
WMGXCTNOIXDSQE-UHFFFAOYSA-N	WMGXCTNOIXDSQE	Cc1cnc(Cn2cnc3c2ncnc3N(C)C)cn1	Cc1cnc(Cn2cnc3c2ncnc3N(C)C)cn1	N,N-dimethyl-9-[(5-methylpyrazin-2-yl)methyl]-9H-purin-6-amine	['N,N-dimethyl-9-[(5-methylpyrazin-2-yl)methyl]-9H-purin-6-amine']	269.138893	0.1205699999999998	positive	enamdisc	pluskal_enamine_5010_F7_id
KVHCCXUKIQBSDK-UHFFFAOYSA-N	KVHCCXUKIQBSDK	CNC(=O)C1(NC(=O)c2c(O)c3ccccc3cc2)CCCC1	CNC(=O)C1(NC(=O)c2c(O)c3ccccc3cc2)CCCC1	Z997468978	['Z997468978', '1-hydroxy-N-[1-(methylcarbamoyl)cyclopentyl]naphthalene-2-carboxamide', 'Z997468978', '1-hydroxy-N-[1-(methylcarbamoyl)cyclopentyl]naphthalene-2-carboxamide', None]	312.147393	1.3884599999999998	negative	enamdisc	pluskal_enamine_5010_F7_id
VTUVVLCNBCABGC-UHFFFAOYSA-N	VTUVVLCNBCABGC	Cc1ncc(C(=O)N2CCC(Cc3ccccc3)C2)c(C)n1	Cc1ncc(C(=O)N2CCC(Cc3ccccc3)C2)c(C)n1	AKOS033461790	['AKOS033461790', 'Z1608001171', '5-(3-benzylpyrrolidine-1-carbonyl)-2,4-dimethylpyrimidine', 'AKOS033461790', '5-(3-benzylpyrrolidine-1-carbonyl)-2,4-dimethylpyrimidine', None]	295.168462	2.5794000000000006	positive	enamdisc	pluskal_enamine_5010_F8_id
VXTLNAOJIGLTPY-UHFFFAOYSA-N	VXTLNAOJIGLTPY	Cc1nn(C)c(NC(=O)N2CCOC(c3cc(Cl)c(Cl)cc3)C2)c1	Cc1nn(C)c(NC(=O)N2CCOC(c3cc(Cl)c(Cl)cc3)C2)c1	2-(3,4-dichlorophenyl)-N-(1,3-dimethyl-1H-pyrazol-5-yl)morpholine-4-carboxamide	['2-(3,4-dichlorophenyl)-N-(1,3-dimethyl-1H-pyrazol-5-yl)morpholine-4-carboxamide']	368.080681	3.1506900000000018	both	enamdisc	pluskal_enamine_5010_F8_id
RRKZZMYLRJDLHU-UHFFFAOYSA-N	RRKZZMYLRJDLHU	CC(C)n1ncc2cc(C(=O)N3CCc4c(cc(O)cc4)C3)cnc21	CC(C)n1ncc2cc(C(=O)N3CCc4c(cc(O)cc4)C3)cnc21	Z648612498	['Z648612498', '2-[1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-ol', 'Z648612498', '2-[1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-ol', None]	336.158626	1.86134	both	enamdisc	pluskal_enamine_5010_F8_id
INTFVWWKBWYOHA-UHFFFAOYSA-N	INTFVWWKBWYOHA	O=C(NCCc1nnc2CCCn21)C1CCOc2ccccc21	O=C(NCCc1nnc2CCCn21)C1CCOc2ccccc21	Z1096446841	['Z1096446841', 'N-(2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide', 'Z1096446841', 'N-(2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide', None]	312.158626	0.8227599999999995	positive	enamdisc	pluskal_enamine_5010_F8_id
SPFHJSBDNDUMGA-UHFFFAOYSA-N	SPFHJSBDNDUMGA	O=S(=O)(c1c(N2CCC(CO)C2)nccc1)N1CCCCC1	O=S(=O)(c1c(N2CCC(CO)C2)nccc1)N1CCCCC1	Z1247239963	['Z1247239963', '{1-[3-(piperidine-1-sulfonyl)pyridin-2-yl]pyrrolidin-3-yl}methanol', 'Z1247239963', '{1-[3-(piperidine-1-sulfonyl)pyridin-2-yl]pyrrolidin-3-yl}methanol', None]	325.146013	0.5861799999999993	positive	enamdisc	pluskal_enamine_5010_F8_id
HQIAKJXYQPAFJC-UHFFFAOYSA-N	HQIAKJXYQPAFJC	CC1(C)C(=O)Nc2c1cc(C(=O)Nc1ccc(-n3cnnc3)cc1)cc2	CC1(C)C(=O)Nc2c1cc(C(=O)Nc1ccc(-n3cnnc3)cc1)cc2	Z1953313004	['Z1953313004', '3,3-dimethyl-2-oxo-N-[4-(1,2,4-triazol-4-yl)phenyl]-1H-indole-5-carboxamide', '3,3-dimethyl-2-oxo-N-[4-(4H-1,2,4-triazol-4-yl)phenyl]-2,3-dihydro-1H-indole-5-carboxamide', 'Z1953313004', '3,3-dimethyl-2-oxo-N-[4-(4H-1,2,4-triazol-4-yl)phenyl]-2,3-dihydro-1H-indole-5-carboxamide', None]	347.138225	1.6886499999999995	both	enamdisc	pluskal_enamine_5010_F8_id
JPNQIJWKOYIVAY-UHFFFAOYSA-N	JPNQIJWKOYIVAY	O=C(Cn1ncc2c1nc[nH]c2=O)NC(CCCc1ccccc1)c1ccccc1	O=C(Cn1ncc2c1nc[nH]c2=O)NC(CCCc1ccccc1)c1ccccc1	Z1148148252	['Z1148148252', 'N-(1,4-diphenylbutyl)-2-{4-oxo-1H,2H,4H-pyrazolo[3,4-d]pyrimidin-1-yl}acetamide', 'Z1148148252', 'N-(1,4-diphenylbutyl)-2-{4-oxo-1H,2H,4H-pyrazolo[3,4-d]pyrimidin-1-yl}acetamide', None]	401.185175	3.3620500000000018	both	enamdisc	pluskal_enamine_5010_F8_id
OQRGQRVAYBEWJZ-KBPBESRZSA-N	OQRGQRVAYBEWJZ	OC1CCCCC1Nc1nc(-c2ccccc2)ncc1	O[C@H]1CCCC[C@@H]1Nc1nc(-c2ccccc2)ncc1	(1S,2S)-2-[(2-phenylpyrimidin-4-yl)amino]cyclohexan-1-ol	['(1S,2S)-2-[(2-phenylpyrimidin-4-yl)amino]cyclohexan-1-ol']	269.152812	2.09837	both	enamdisc	pluskal_enamine_5010_F8_id
VIUPRTLHSGRWCV-UHFFFAOYSA-N	VIUPRTLHSGRWCV	Cc1nc(NCC2(O)CCOC2)c2cnn(-c3ccccc3)c2n1	Cc1nc(NCC2(O)CCOC2)c2cnn(-c3ccccc3)c2n1	Z1514133017	['Z1514133017', '3-[[(6-Methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxolan-3-ol', '3-[({6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]oxolan-3-ol', 'Z1514133017', '3-[({6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]oxolan-3-ol', None]	325.153875	0.6334699999999995	both	enamdisc	pluskal_enamine_5010_F9_id
RPIVZDUCFKEIJF-UHFFFAOYSA-N	RPIVZDUCFKEIJF	Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1	Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1	Z2482852324	['Z2482852324', '5-Methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid', '5-methyl-4-({methyl[1-(4-sulfamoylphenyl)ethyl]amino}methyl)thiophene-2-carboxylic acid', 'Z2482852324', '5-methyl-4-({methyl[1-(4-sulfamoylphenyl)ethyl]amino}methyl)thiophene-2-carboxylic acid', None]	368.086449	2.26827	both	enamdisc	pluskal_enamine_5010_F9_id
CWUYXYZIJQKRCF-UHFFFAOYSA-N	CWUYXYZIJQKRCF	Cn1c(=O)cc(N2CCC(N)CC2)[nH]c1=O	Cn1c(=O)cc(N2CCC(N)CC2)[nH]c1=O	1338682-75-9	"['1338682-75-9'
 '6-(4-aminopiperidino)-3-methyl-2,4(1H,3H)-pyrimidinedione'
 '6-(4-Aminopiperidin-1-yl)-3-methylpyrimidine-2,4(1H,3H)-dione'
 'AKOS030218128' 'EN300-767543'
 '6-(4-aminopiperidin-1-yl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione'
 '2193064-78-5'
 '6-(4-Aminopiperidin-1-yl)-3-methylpyrimidine-2,4(1H,3H)-dione dihydrochloride'
 '6-(4-aminopiperidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione;dihydrochloride'
 '6-(4-aminopiperidin-1-yl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione dihydrochloride'
 'starbld0012035' 'EN300-1697493']"	224.127326	0.42027	positive	enamdisc	pluskal_enamine_5010_F9_id
NJKRXULTMOIWMC-UHFFFAOYSA-N	NJKRXULTMOIWMC	CCOC(=O)c1nccc(N2CCCC(c3ccncc3)C2)n1	CCOC(=O)c1nccc(N2CCCC(c3ccncc3)C2)n1	Z2613444607	['Z2613444607', 'ethyl 4-[3-(pyridin-4-yl)piperidin-1-yl]pyrimidine-2-carboxylate', 'Z2613444607', 'ethyl 4-[3-(pyridin-4-yl)piperidin-1-yl]pyrimidine-2-carboxylate', None]	312.158626	1.94227	positive	enamdisc	pluskal_enamine_5010_F9_id
SVQAHDTVQQXCJJ-UHFFFAOYSA-N	SVQAHDTVQQXCJJ	CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21	CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21	AKOS033806298	['AKOS033806298', 'Z2218144772', 'N-cyclopropyl-N-[4-[(9-ethylpurin-6-yl)amino]phenyl]acetamide', 'N-cyclopropyl-N-{4-[(9-ethyl-9H-purin-6-yl)amino]phenyl}acetamide', 'AKOS033806298', 'N-cyclopropyl-N-{4-[(9-ethyl-9H-purin-6-yl)amino]phenyl}acetamide', None]	336.169859	1.5348499999999998	positive	enamdisc	pluskal_enamine_5010_F9_id
ZRSDXXQJIPPSNY-UHFFFAOYSA-N	ZRSDXXQJIPPSNY	CNS(=O)(=O)c1cc(C(=O)N2CCc3c(cc(Cl)cc3Cl)C2)c(C)o1	CNS(=O)(=O)c1cc(C(=O)N2CCc3c(cc(Cl)cc3Cl)C2)c(C)o1	Z1440217418	['Z1440217418', '4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N,5-dimethylfuran-2-sulfonamide', 'Z1440217418', '4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N,5-dimethylfuran-2-sulfonamide', None]	402.020783	2.674570000000001	both	enamdisc	pluskal_enamine_5010_F9_id
BTDJGFCJFDHBLL-UHFFFAOYSA-N	BTDJGFCJFDHBLL	Cc1cc2c(cc1)nc(NCCCN)c1ncc(C)n12	Cc1cc2c(cc1)nc(NCCCN)c1ncc(C)n12	Z4088390073	['Z4088390073', 'N1-{1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl}propane-1,3-diamine', 'Z4088390073', 'N1-{1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl}propane-1,3-diamine', None]	269.164046	1.1273799999999998	positive	enamdisc	pluskal_enamine_5010_F9_id
FDYHMLOEJMKKQL-UHFFFAOYSA-N	FDYHMLOEJMKKQL	CC(Oc1ccccc1Cl)C(=O)N1CCC(c2ccnn2C)CC1	CC(Oc1ccccc1Cl)C(=O)N1CCC(c2ccnn2C)CC1	AKOS033187089	['AKOS033187089', 'Z1240425740', '2-(2-chlorophenoxy)-1-[4-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one', 'AKOS033187089', '2-(2-chlorophenoxy)-1-[4-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one', None]	347.140055	2.7298800000000005	positive	enamdisc	pluskal_enamine_5010_F9_id
XJJIFBHCPRJUIK-UHFFFAOYSA-N	XJJIFBHCPRJUIK	CCS(=O)(=O)C1CN(S(=O)(=O)N2CCCCC2)C1	CCS(=O)(=O)C1CN(S(=O)(=O)N2CCCCC2)C1	1-{[3-(ethanesulfonyl)azetidin-1-yl]sulfonyl}piperidine	['1-{[3-(ethanesulfonyl)azetidin-1-yl]sulfonyl}piperidine']	296.086449	-0.1639999999999986	positive	enamdisc	pluskal_enamine_5010_F10_id
FNLXKTIXJHZQLM-UHFFFAOYSA-N	FNLXKTIXJHZQLM	Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1	Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1	AKOS034501068	"['AKOS034501068' '2-methyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]benzamide'
 'Z644923494']"	336.169859	1.1416700000000002	both	enamdisc	pluskal_enamine_5010_F10_id
GLPYRACCFMVBQK-UHFFFAOYSA-N	GLPYRACCFMVBQK	Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1	Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1	Z2004428115	['Z2004428115', '3-fluoro-N-{4-methyl-5-[3-(oxan-4-yl)azetidine-1-carbonyl]thiophen-2-yl}benzamide', 'Z2004428115', '3-fluoro-N-{4-methyl-5-[3-(oxan-4-yl)azetidine-1-carbonyl]thiophen-2-yl}benzamide', None]	402.141342	3.4017800000000014	both	enamdisc	pluskal_enamine_5010_F10_id
IEORXIFVSRWDHC-UHFFFAOYSA-N	IEORXIFVSRWDHC	CCC(=O)N1CCCCC1C(=O)Nc1cc(Cl)c(OCC(=O)O)cc1	CCC(=O)N1CCCCC1C(=O)Nc1cc(Cl)c(OCC(=O)O)cc1	AKOS026146709	['AKOS026146709', 'Z1603686019', '2-[2-chloro-4-(1-propanoylpiperidine-2-amido)phenoxy]acetic acid', 'AKOS026146709', '2-[2-chloro-4-(1-propanoylpiperidine-2-amido)phenoxy]acetic acid', None]	368.113899	1.6899799999999996	negative	enamdisc	pluskal_enamine_5010_F10_id
OMQDHIVMUMNWSW-UHFFFAOYSA-N	OMQDHIVMUMNWSW	Cc1nn(C)cc1S(=O)(=O)NCc1c(C)nco1	Cc1nn(C)cc1S(=O)(=O)NCc1c(C)nco1	Z3009379924	['Z3009379924', '1,3-dimethyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-4-sulfonamide', 'Z3009379924', '1,3-dimethyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-4-sulfonamide', None]	270.078661	0.2312999999999998	both	enamdisc	pluskal_enamine_5010_F10_id
LRBCGDCVCSTVGJ-HNNXBMFYSA-N	LRBCGDCVCSTVGJ	CC(=O)NC(CC(C)C)c1nc(-c2cc3c(cc2)[nH]cc3)no1	CC(=O)N[C@@H](CC(C)C)c1nc(-c2cc3c(cc2)[nH]cc3)no1	Z2156582937	['Z2156582937', 'N-[(1S)-1-[3-(1H-indol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]acetamide', 'Z2156582937', 'N-[(1S)-1-[3-(1H-indol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]acetamide', None]	312.158626	2.57805	positive	enamdisc	pluskal_enamine_5010_F10_id
KEFBCQPLQDYZBZ-UHFFFAOYSA-N	KEFBCQPLQDYZBZ	Nc1nccnc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1	Nc1nccnc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1	AKOS034195891	['AKOS034195891', 'Z333549580', '[4-(3-Aminopyrazine-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone', '3-(4-benzoyl-1,4-diazepane-1-carbonyl)pyrazin-2-amine', 'AKOS034195891', '3-(4-benzoyl-1,4-diazepane-1-carbonyl)pyrazin-2-amine', None]	325.153875	0.5570700000000004	positive	enamdisc	pluskal_enamine_5010_F10_id
WXXMNGSAUNHUPA-UHFFFAOYSA-N	WXXMNGSAUNHUPA	Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1	Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1	Z3493015947	['Z3493015947', '3-(1-{2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]acetyl}piperidin-3-yl)propanoic acid', 'Z3493015947', '3-(1-{2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]acetyl}piperidin-3-yl)propanoic acid', None]	347.145676	1.97538	both	enamdisc	pluskal_enamine_5010_F10_id
ATGOUMQDRBWCTG-UHFFFAOYSA-N	ATGOUMQDRBWCTG	O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2	O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2	Z1500069689	['Z1500069689', 'N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', 'Z1500069689', 'N-({1-[hydroxy(phenyl)methyl]cyclopropyl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide', None]	325.179027	2.3132600000000005	both	enamdisc	pluskal_enamine_5010_F11_id
IVNCONQKTFXXOW-WCQYABFASA-N	IVNCONQKTFXXOW	COc1c(NC(=O)N2CC(OC)CC2c2nnc(C)o2)cc(C)cn1	COc1c(NC(=O)N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)cc(C)cn1	(2R,4S)-4-methoxy-N-(2-methoxy-5-methylpyridin-3-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxamide	['(2R,4S)-4-methoxy-N-(2-methoxy-5-methylpyridin-3-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxamide']	347.159354	1.0767899999999997	positive	enamdisc	pluskal_enamine_5010_F11_id
IDYDPOLLLHFUGR-UHFFFAOYSA-N	IDYDPOLLLHFUGR	Cc1noc(C(C)C)c1C(=O)NCC(C)(O)C(=O)O	Cc1noc(C(C)C)c1C(=O)NCC(C)(O)C(=O)O	AKOS015516753	['AKOS015516753', 'Z1270412286', '2-hydroxy-2-methyl-3-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)amino]propanoic acid', '2-hydroxy-2-methyl-3-{[3-methyl-5-(propan-2-yl)-1,2-oxazol-4-yl]formamido}propanoic acid', 'AKOS015516753', '2-hydroxy-2-methyl-3-{[3-methyl-5-(propan-2-yl)-1,2-oxazol-4-yl]formamido}propanoic acid', None]	270.121572	0.50769	negative	enamdisc	pluskal_enamine_5010_F11_id
WSRHRJYVWVAOER-UHFFFAOYSA-N	WSRHRJYVWVAOER	O=C(NC1CCN(CC(F)(F)F)C1=O)c1c(Br)c2ccccc2[nH]1	O=C(NC1CCN(CC(F)(F)F)C1=O)c1c(Br)c2ccccc2[nH]1	Z1182586469	['Z1182586469', '3-bromo-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide', 'Z1182586469', '3-bromo-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide', None]	403.014323	2.3402700000000003	both	enamdisc	pluskal_enamine_5010_F11_id
PDSPKAOKCWULGT-UHFFFAOYSA-N	PDSPKAOKCWULGT	O=C(O)c1cccc(CNC(=O)c2cc3n[nH]nc3cc2)c1	O=C(O)c1cccc(CNC(=O)c2cc3n[nH]nc3cc2)c1	Z600505278	['Z600505278', '3-{[(1H-1,2,3-benzotriazol-5-yl)formamido]methyl}benzoic acid', 'Z600505278', '3-{[(1H-1,2,3-benzotriazol-5-yl)formamido]methyl}benzoic acid', None]	296.09094	0.9935499999999998	both	enamdisc	pluskal_enamine_5010_F11_id
WGCLYPXTBCLZMW-UHFFFAOYSA-N	WGCLYPXTBCLZMW	CC(C)(C(=O)NC1CCCOc2c1ccc(F)c2)N1CCOCC1	CC(C)(C(=O)NC1CCCOc2c1ccc(F)c2)N1CCOCC1	Z1916315540	['Z1916315540', 'N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-2-(morpholin-4-yl)propanamide', 'Z1916315540', 'N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-2-(morpholin-4-yl)propanamide', None]	336.184921	1.7492800000000002	positive	enamdisc	pluskal_enamine_5010_F11_id
ACRPUNKAESEFRM-UHFFFAOYSA-N	ACRPUNKAESEFRM	CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C	CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C	N-tert-butyl-2-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamido)propanamide	['N-tert-butyl-2-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamido)propanamide']	368.115441	1.0612499999999998	both	enamdisc	pluskal_enamine_5010_F11_id
WTSHDZNRRVJWNW-UHFFFAOYSA-N	WTSHDZNRRVJWNW	CC(=O)N1CCC(NC(=O)c2ccccc2-c2c[nH]nc2)CC1	CC(=O)N1CCC(NC(=O)c2ccccc2-c2c[nH]nc2)CC1	N-(1-acetylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)benzamide	['N-(1-acetylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)benzamide']	312.158626	1.3826699999999996	both	enamdisc	pluskal_enamine_5010_F11_id
AUOLBDCKMSPLAP-UHFFFAOYSA-N	AUOLBDCKMSPLAP	CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1	CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1	Z1273638998	['Z1273638998', 'N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-[(1H-1,2,4-triazol-1-yl)methyl]benzamide', 'Z1273638998', 'N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-[(1H-1,2,4-triazol-1-yl)methyl]benzamide', None]	403.237211	3.3652700000000024	both	enamdisc	pluskal_enamine_5010_F12_id
HPVIXZSPUUHITL-UHFFFAOYSA-N	HPVIXZSPUUHITL	NC(=O)C1(O)CCN(C(=O)COc2ccccc2F)CC1	NC(=O)C1(O)CCN(C(=O)COc2ccccc2F)CC1	Z2027265298	['Z2027265298', '1-[2-(2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxamide', 'Z2027265298', '1-[2-(2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxamide', None]	296.117235	-0.4191099999999992	both	enamdisc	pluskal_enamine_5010_F12_id
GGONTXVZIMNXPZ-UHFFFAOYSA-N	GGONTXVZIMNXPZ	COc1ccccc1C1(C(=O)NCc2nccn2-c2ccccc2)CC1	COc1ccccc1C1(C(=O)NCc2nccn2-c2ccccc2)CC1	Z2019044459	['Z2019044459', '1-(2-methoxyphenyl)-N-[(1-phenyl-1H-imidazol-2-yl)methyl]cyclopropane-1-carboxamide', 'Z2019044459', '1-(2-methoxyphenyl)-N-[(1-phenyl-1H-imidazol-2-yl)methyl]cyclopropane-1-carboxamide', None]	347.163377	2.46706	positive	enamdisc	pluskal_enamine_5010_F12_id
MYXAIFYBFHESOS-UHFFFAOYSA-N	MYXAIFYBFHESOS	Cc1ccccc1C(C(=O)O)N1CCN(c2ncccn2)CC1	Cc1ccccc1C(C(=O)O)N1CCN(c2ncccn2)CC1	2-(2-methylphenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid	['2-(2-methylphenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid']	312.158626	1.2428900000000005	positive	enamdisc	pluskal_enamine_5010_F12_id
FXUJFWUXMPAXJB-UHFFFAOYSA-N	FXUJFWUXMPAXJB	Cc1ccccc1CNC(=O)c1cn(C)c(C)cc1=O	Cc1ccccc1CNC(=O)c1cn(C)c(C)cc1=O	AKOS033741479	['AKOS033741479', 'Z2027414324', '1,6-dimethyl-N-[(2-methylphenyl)methyl]-4-oxopyridine-3-carboxamide', '1,6-dimethyl-N-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide', 'AKOS033741479', '1,6-dimethyl-N-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide', None]	270.136828	2.6131900000000003	positive	enamdisc	pluskal_enamine_5010_F12_id
ZPQKVXNDMXBSEP-UHFFFAOYSA-N	ZPQKVXNDMXBSEP	Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1	Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1	AKOS033806911	['AKOS033806911', 'Z2223146333', '(2-Methyl-6-propan-2-ylpyridin-3-yl)-(3-pyridin-2-yloxypyrrolidin-1-yl)methanone', '2-methyl-6-(propan-2-yl)-3-[3-(pyridin-2-yloxy)pyrrolidine-1-carbonyl]pyridine', 'AKOS033806911', '2-methyl-6-(propan-2-yl)-3-[3-(pyridin-2-yloxy)pyrrolidine-1-carbonyl]pyridine', None]	325.179027	2.575380000000001	positive	enamdisc	pluskal_enamine_5010_F12_id
QRENQPRXKKTKGS-UHFFFAOYSA-N	QRENQPRXKKTKGS	Cc1cc(S(=O)(=O)N2CCC3OCCN(C)C3C2)cc(C(=O)O)c1C	Cc1cc(S(=O)(=O)N2CCC3OCCN(C)C3C2)cc(C(=O)O)c1C	Z2043713304	['Z2043713304', '2,3-dimethyl-5-[(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)sulfonyl]benzoic acid', '2,3-dimethyl-5-({4-methyl-octahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl}sulfonyl)benzoic acid', 'Z2043713304', '2,3-dimethyl-5-({4-methyl-octahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl}sulfonyl)benzoic acid', None]	368.140593	0.8230999999999999	both	enamdisc	pluskal_enamine_5010_F12_id
XDHDJOOABJLXJU-UHFFFAOYSA-N	XDHDJOOABJLXJU	CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2	CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2	Z3415054973	['Z3415054973', '9-(methylimino)-4-(2-phenylpropyl)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', 'Z3415054973', '9-(methylimino)-4-(2-phenylpropyl)-1-oxa-9lambda6-thia-4-azaspiro[5.5]undecan-9-one', None]	336.187149	2.6979900000000008	positive	enamdisc	pluskal_enamine_5010_F12_id
PQBJILQVPPNYHG-UHFFFAOYSA-N	PQBJILQVPPNYHG	Cc1cc(CNC2(C(N)=O)CCS(=O)(=O)CC2)ccc1	Cc1cc(CNC2(C(N)=O)CCS(=O)(=O)CC2)ccc1	4-{[(3-methylphenyl)methyl]amino}-1,1-dioxo-1lambda6-thiane-4-carboxamide	['4-{[(3-methylphenyl)methyl]amino}-1,1-dioxo-1lambda6-thiane-4-carboxamide']	296.119463	0.4079000000000008	both	enamdisc	pluskal_enamine_5010_F13_id
JTIVUWBOXGWACI-UHFFFAOYSA-N	JTIVUWBOXGWACI	CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1	CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1	AKOS033725876	['AKOS033725876', 'Z2001071706', '1-[2-(2-Methylcyclohexyl)acetyl]-4-pyridin-2-ylpiperidine-4-carbonitrile', '1-[2-(2-methylcyclohexyl)acetyl]-4-(pyridin-2-yl)piperidine-4-carbonitrile', 'AKOS033725876', '1-[2-(2-methylcyclohexyl)acetyl]-4-(pyridin-2-yl)piperidine-4-carbonitrile', None]	325.215412	3.6270700000000025	positive	enamdisc	pluskal_enamine_5010_F13_id
VKDIXLGUNFWWLG-UHFFFAOYSA-N	VKDIXLGUNFWWLG	COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1	COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1	Z746144502	['Z746144502', 'N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide', 'Z746144502', 'N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide', None]	405.216475	2.9345800000000013	both	enamdisc	pluskal_enamine_5010_F13_id
IMGVEHNZDQMKNT-PSASIEDQSA-N	IMGVEHNZDQMKNT	Fc1cc2c(NC3CC3C(F)(F)F)ncnc2cc1	Fc1cc2c(N[C@@H]3C[C@H]3C(F)(F)F)ncnc2cc1	AKOS034804948	"['AKOS034804948' 'Z2000097844'
 '6-fluoro-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]quinazolin-4-amine']"	271.07326	2.32257	both	enamdisc	pluskal_enamine_5010_F13_id
QKYCDSBEOUWWDN-UHFFFAOYSA-N	QKYCDSBEOUWWDN	CC(O)CN(C)c1cc(Oc2ccccc2Br)ncn1	CC(O)CN(C)c1cc(Oc2ccccc2Br)ncn1	Z2968517851	['Z2968517851', '1-{[6-(2-bromophenoxy)pyrimidin-4-yl](methyl)amino}propan-2-ol', 'Z2968517851', '1-{[6-(2-bromophenoxy)pyrimidin-4-yl](methyl)amino}propan-2-ol', None]	337.042589	1.5429700000000004	positive	enamdisc	pluskal_enamine_5010_F13_id
BNHVWEVWGVVLKQ-LIRRHRJNSA-N	BNHVWEVWGVVLKQ	COc1ccc(-c2ccccc2C)c(C(=O)N2CC(O)C(CC(N)=O)C2)c1	COc1ccc(-c2ccccc2C)c(C(=O)N2C[C@H](CC(N)=O)[C@@H](O)C2)c1	rac-2-[(3R,4S)-4-hydroxy-1-{4-methoxy-2'-methyl-[1,1'-biphenyl]-2-carbonyl}pyrrolidin-3-yl]acetamide	"[""rac-2-[(3R,4S)-4-hydroxy-1-{4-methoxy-2'-methyl-[1,1'-biphenyl]-2-carbonyl}pyrrolidin-3-yl]acetamide""]"	368.173607	1.0270699999999997	both	enamdisc	pluskal_enamine_5010_F13_id
RRHYYEAWWXMIEY-UHFFFAOYSA-N	RRHYYEAWWXMIEY	O=C(NCc1cc(O)ccc1)C1CCN(c2nccnc2)CC1	O=C(NCc1cc(O)ccc1)C1CCN(c2nccnc2)CC1	AKOS034576307	['AKOS034576307', 'Z758471334', 'N-[(3-hydroxyphenyl)methyl]-1-pyrazin-2-ylpiperidine-4-carboxamide', 'N-[(3-hydroxyphenyl)methyl]-1-(pyrazin-2-yl)piperidine-4-carboxamide', 'AKOS034576307', 'N-[(3-hydroxyphenyl)methyl]-1-(pyrazin-2-yl)piperidine-4-carboxamide', None]	312.158626	0.8172699999999997	both	enamdisc	pluskal_enamine_5010_F13_id
JYQFOKYUTREQHU-UHFFFAOYSA-N	JYQFOKYUTREQHU	Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1	Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1	Z1724562957	['Z1724562957', 'N-{1-[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-hydroxyoxane-4-carboxamide', 'Z1724562957', 'N-{1-[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-hydroxyoxane-4-carboxamide', None]	347.16452	1.7390899999999998	both	enamdisc	pluskal_enamine_5010_F13_id
FTGYBNYFHBDDFA-UHFFFAOYSA-N	FTGYBNYFHBDDFA	CCn1cc(C(=O)Nc2c(C)ccc(-c3ncco3)c2)cn1	CCn1cc(C(=O)Nc2c(C)ccc(-c3ncco3)c2)cn1	AKOS033402908	['AKOS033402908', 'Z1530654131', '1-ethyl-N-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1H-pyrazole-4-carboxamide', 'AKOS033402908', '1-ethyl-N-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1H-pyrazole-4-carboxamide', None]	296.127326	2.24867	both	enamdisc	pluskal_enamine_5010_F14_id
VPBAFTYLLDZMDW-MBXMOIHESA-N	VPBAFTYLLDZMDW	O=C(O)C1CC(NC(=O)C2CC3CCC2O3)CS1	O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1	Z3655293260	['Z3655293260', '(2RS,4RS)-4-[(1RS&,2SR&,4SR&)-7-oxabicyclo[2.2.1]heptane-2-amido]thiolane-2-carboxylic acid', 'Z3655293260', '(2RS,4RS)-4-[(1RS&,2SR&,4SR&)-7-oxabicyclo[2.2.1]heptane-2-amido]thiolane-2-carboxylic acid', None]	271.087829	0.6288000000000002	both	enamdisc	pluskal_enamine_5010_F14_id
RRZXEPDJRWWLKY-UHFFFAOYSA-N	RRZXEPDJRWWLKY	Cc1nc2c(-c3noc(CCC4CCNC4)n3)cnn2c(C)c1	Cc1nc2c(-c3noc(CCC4CCNC4)n3)cnn2c(C)c1	Z2442301379	['Z2442301379', '3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-[2-(pyrrolidin-3-yl)ethyl]-1,2,4-oxadiazole', 'Z2442301379', '3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-[2-(pyrrolidin-3-yl)ethyl]-1,2,4-oxadiazole', None]	312.169859	1.1798799999999996	positive	enamdisc	pluskal_enamine_5010_F14_id
AMMCXKJYBQHNCU-UHFFFAOYSA-N	AMMCXKJYBQHNCU	CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1	CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1	Z1204288613	['Z1204288613', '1-(1-ethyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one', 'Z1204288613', '1-(1-ethyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one', None]	347.17461	2.386660000000001	both	enamdisc	pluskal_enamine_5010_F14_id
AMQNYTHVWDHXPO-UHFFFAOYSA-N	AMQNYTHVWDHXPO	Cc1nc(N2CCCC2)c(CNc2nccc(C(C)(C)C)n2)cc1	Cc1nc(N2CCCC2)c(CNc2nccc(C(C)(C)C)n2)cc1	4-tert-butyl-N-{[6-methyl-2-(pyrrolidin-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine	['4-tert-butyl-N-{[6-methyl-2-(pyrrolidin-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine']	325.226646	2.764470000000001	positive	enamdisc	pluskal_enamine_5010_F14_id
NGTRLUGAXURGRO-UHFFFAOYSA-N	NGTRLUGAXURGRO	O=C(NCc1cc(F)c(Oc2ccccc2F)cc1)N1CCC(OCCO)CC1	O=C(NCc1cc(F)c(Oc2ccccc2F)cc1)N1CCC(OCCO)CC1	Z1523256650	['Z1523256650', 'N-{[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl}-4-(2-hydroxyethoxy)piperidine-1-carboxamide', 'Z1523256650', 'N-{[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl}-4-(2-hydroxyethoxy)piperidine-1-carboxamide', None]	406.170414	2.460470000000001	both	enamdisc	pluskal_enamine_5010_F14_id
LGPUQVKQIJRMFE-UHFFFAOYSA-N	LGPUQVKQIJRMFE	CC(=O)NC(c1nc(-c2ccc(C(=O)NC3CC3)cc2)no1)C1CCCC1	CC(=O)NC(c1nc(-c2ccc(C(=O)NC3CC3)cc2)no1)C1CCCC1	4-{5-[cyclopentyl(acetamido)methyl]-1,2,4-oxadiazol-3-yl}-N-cyclopropylbenzamide	['4-{5-[cyclopentyl(acetamido)methyl]-1,2,4-oxadiazol-3-yl}-N-cyclopropylbenzamide']	368.184841	2.5067600000000008	both	enamdisc	pluskal_enamine_5010_F14_id
BQDNSZYEPKFATH-UHFFFAOYSA-N	BQDNSZYEPKFATH	CC(C(=O)Nc1cc(-n2ccc(C(=O)O)n2)ccc1)S(C)(=O)=O	CC(C(=O)Nc1cc(-n2ccc(C(=O)O)n2)ccc1)S(C)(=O)=O	Z929430908	['Z929430908', '1-[3-(2-methanesulfonylpropanamido)phenyl]-1H-pyrazole-3-carboxylic acid', 'Z929430908', '1-[3-(2-methanesulfonylpropanamido)phenyl]-1H-pyrazole-3-carboxylic acid', None]	337.073242	0.3167700000000001	both	enamdisc	pluskal_enamine_5010_F14_id
AKSAUVGJRPVCKI-UHFFFAOYSA-N	AKSAUVGJRPVCKI	NC(=O)c1cc(Oc2ccc(NC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc2)ccc1	NC(=O)c1cc(Oc2ccc(NC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc2)ccc1	Z1167307846	['Z1167307846', 'N-[4-(3-carbamoylphenoxy)phenyl]-3-hydroxyadamantane-1-carboxamide', 'Z1167307846', 'N-[4-(3-carbamoylphenoxy)phenyl]-3-hydroxyadamantane-1-carboxamide', None]	406.189257	2.48746	both	enamdisc	pluskal_enamine_5010_F15_id
GFCOPOCJIZGCMZ-UHFFFAOYSA-N	GFCOPOCJIZGCMZ	CCN(CC)Cc1ccc(C(=O)NC2Cc3ccccc3C2)o1	CCN(CC)Cc1ccc(C(=O)NC2Cc3ccccc3C2)o1	AKOS033540386	['AKOS033540386', 'Z1686626292', '5-(diethylaminomethyl)-N-(2,3-dihydro-1H-inden-2-yl)furan-2-carboxamide', '5-[(diethylamino)methyl]-N-(2,3-dihydro-1H-inden-2-yl)furan-2-carboxamide', 'AKOS033540386', '5-[(diethylamino)methyl]-N-(2,3-dihydro-1H-inden-2-yl)furan-2-carboxamide', None]	312.183778	2.799760000000001	positive	enamdisc	pluskal_enamine_5010_F15_id
JWXBTTJFDCAZGS-UHFFFAOYSA-N	JWXBTTJFDCAZGS	CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1	CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1	Z1510542675	['Z1510542675', 'N-(2,2-dimethyloxan-4-yl)-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide', 'Z1510542675', 'N-(2,2-dimethyloxan-4-yl)-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide', None]	325.236542	1.8439	both	enamdisc	pluskal_enamine_5010_F15_id
XHJZXIGMUQMQCT-UHFFFAOYSA-N	XHJZXIGMUQMQCT	OC(CNCc1cc2c(OCCO2)c(Cl)c1)c1ccccc1F	OC(CNCc1cc2c(OCCO2)c(Cl)c1)c1ccccc1F	Z401654318	['Z401654318', '2-{[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1-(2-fluorophenyl)ethan-1-ol', 'Z401654318', '2-{[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1-(2-fluorophenyl)ethan-1-ol', None]	337.088099	2.03926	positive	enamdisc	pluskal_enamine_5010_F15_id
RCTBEPRWXBMFPD-UHFFFAOYSA-N	RCTBEPRWXBMFPD	Cc1cc2c(cc1)nc(C(=O)N1CCN(c3nc(C)ncc3)CC1)cc2	Cc1cc2c(cc1)nc(C(=O)N1CCN(c3nc(C)ncc3)CC1)cc2	6-methyl-2-[4-(2-methylpyrimidin-4-yl)piperazine-1-carbonyl]quinoline	['6-methyl-2-[4-(2-methylpyrimidin-4-yl)piperazine-1-carbonyl]quinoline']	347.17461	1.63088	positive	enamdisc	pluskal_enamine_5010_F15_id
VBSRBLPEOFKCOT-UHFFFAOYSA-N	VBSRBLPEOFKCOT	Cc1nccc(C(=O)Nc2cc3c(cc2)OCCO3)n1	Cc1nccc(C(=O)Nc2cc3c(cc2)OCCO3)n1	AKOS027789072	['AKOS027789072', 'Z728983930', 'N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4-carboxamide', 'AKOS027789072', 'N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4-carboxamide', None]	271.095691	0.3936699999999998	positive	enamdisc	pluskal_enamine_5010_F15_id
GJDWFWMZNUYOKQ-DOTOQJQBSA-N	GJDWFWMZNUYOKQ	CCc1c2[nH]cc(CC(=O)N3CC(OC)CC3c3nnc(C)o3)c2ccc1	CCc1c2[nH]cc(CC(=O)N3C[C@@H](OC)C[C@@H]3c3nnc(C)o3)c2ccc1	2-(7-ethyl-1H-indol-3-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethan-1-one	['2-(7-ethyl-1H-indol-3-yl)-1-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethan-1-one']	368.184841	2.30556	both	enamdisc	pluskal_enamine_5010_F15_id
LFQRPWMNTPYTLF-LBPRGKRZSA-N	LFQRPWMNTPYTLF	CN1CCCC1c1nc(-c2cc(-n3ccnc3)ncc2)no1	CN1CCC[C@H]1c1nc(-c2cc(-n3ccnc3)ncc2)no1	Z3091863718	['Z3091863718', '2-(1H-imidazol-1-yl)-4-{5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine', 'Z3091863718', '2-(1H-imidazol-1-yl)-4-{5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine', None]	296.138559	1.4592599999999998	positive	enamdisc	pluskal_enamine_5010_F15_id
HXNZJZLMNMEOBB-UHFFFAOYSA-N	HXNZJZLMNMEOBB	Cc1c(CNc2c3cc(F)ccc3ncn2)cnn1C	Cc1c(CNc2c3cc(F)ccc3ncn2)cnn1C	AKOS033399292	['AKOS033399292', 'Z1526953812', 'N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-fluoroquinazolin-4-amine', 'AKOS033399292', 'N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-fluoroquinazolin-4-amine', None]	271.123324	1.5044699999999998	both	enamdisc	pluskal_enamine_5010_F16_id
ILBIMKLHFBCLRL-UHFFFAOYSA-N	ILBIMKLHFBCLRL	NS(=O)(=O)NCC1CCCN(c2nc3ccccc3s2)C1	NS(=O)(=O)NCC1CCCN(c2nc3ccccc3s2)C1	AKOS008186136	['AKOS008186136', 'Z1091660654', 'N-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl}aminosulfonamide', 'AKOS008186136', 'N-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl}aminosulfonamide', None]	326.087118	0.4967700000000004	both	enamdisc	pluskal_enamine_5010_F16_id
ZHWQJNOWYVUIFT-UHFFFAOYSA-N	ZHWQJNOWYVUIFT	OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1	OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1	AKOS008156334	['AKOS008156334', 'Z1003870890', '1-[(2-piperidin-1-ylquinolin-3-yl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol', '1-({[2-(piperidin-1-yl)quinolin-3-yl]methyl}amino)-3-(pyrrolidin-1-yl)propan-2-ol', 'AKOS008156334', '1-({[2-(piperidin-1-yl)quinolin-3-yl]methyl}amino)-3-(pyrrolidin-1-yl)propan-2-ol', None]	368.257612	1.90766	positive	enamdisc	pluskal_enamine_5010_F16_id
XFNQJKIMZLMBMT-UHFFFAOYSA-N	XFNQJKIMZLMBMT	CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1	CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1	Z1531395167	['Z1531395167', '4-[5-(propan-2-yloxy)pyridine-3-carbonyl]-3-[4-(trifluoromethyl)phenyl]piperazin-2-one', 'Z1531395167', '4-[5-(propan-2-yloxy)pyridine-3-carbonyl]-3-[4-(trifluoromethyl)phenyl]piperazin-2-one', None]	407.145676	2.5743600000000004	both	enamdisc	pluskal_enamine_5010_F16_id
XNFYWOWMBXBJLB-UHFFFAOYSA-N	XNFYWOWMBXBJLB	CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1	CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1	Z1580102128	['Z1580102128', 'N-(1-tert-butylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine-2-carboxamide', 'Z1580102128', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine-2-carboxamide', None]	312.195011	3.128370000000002	positive	enamdisc	pluskal_enamine_5010_F16_id
VVCFTPGSWKEHHY-UHFFFAOYSA-N	VVCFTPGSWKEHHY	CC(C)(CC1CCCN(c2ncncc2Cl)C1)C(N)=O	CC(C)(CC1CCCN(c2ncncc2Cl)C1)C(N)=O	AKOS033842290	"['AKOS033842290' 'Z2273326166'
 '3-[1-(5-Chloropyrimidin-4-yl)piperidin-3-yl]-2,2-dimethylpropanamide']"	296.140389	1.86739	positive	enamdisc	pluskal_enamine_5010_F16_id
CFHVOZUTYCDOKJ-UHFFFAOYSA-N	CFHVOZUTYCDOKJ	Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1	Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1	Z2482958817	['Z2482958817', '2-[[3-(4,5-Dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid', '2-{[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazole-4-carboxylic acid', 'Z2482958817', '2-{[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazole-4-carboxylic acid', None]	337.091869	3.020690000000001	positive	enamdisc	pluskal_enamine_5010_F16_id
YUPIQKZUXXDFOH-UHFFFAOYSA-N	YUPIQKZUXXDFOH	CN(CCN1CCOCC1)C(=O)C1CCC(Nc2nccnc2)CC1	CN(CCN1CCOCC1)C(=O)C1CCC(Nc2nccnc2)CC1	AKOS034821705	['AKOS034821705', 'Z2952209671', 'N-methyl-N-(2-morpholin-4-ylethyl)-4-(pyrazin-2-ylamino)cyclohexane-1-carboxamide', '(1r,4r)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-4-[(pyrazin-2-yl)amino]cyclohexane-1-carboxamide', 'AKOS034821705', '(1r,4r)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-4-[(pyrazin-2-yl)amino]cyclohexane-1-carboxamide', None]	347.232125	0.8572900000000012	positive	enamdisc	pluskal_enamine_5010_F16_id
YZPOQRIQEANBJK-UHFFFAOYSA-N	YZPOQRIQEANBJK	O=C(NC(CC(F)(F)F)c1ccccc1)C1CC(C2CC2)=NO1	O=C(NC(CC(F)(F)F)c1ccccc1)C1CC(C2CC2)=NO1	Z3527764116	['Z3527764116', '3-cyclopropyl-N-(3,3,3-trifluoro-1-phenylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide', 'Z3527764116', '3-cyclopropyl-N-(3,3,3-trifluoro-1-phenylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide', None]	326.124212	3.296490000000002	positive	enamdisc	pluskal_enamine_5010_F17_id
KBTJWDLZPFQXTI-UHFFFAOYSA-N	KBTJWDLZPFQXTI	Cc1ccc(-c2n[nH]c(C(=O)NC3(CO)CC3)c2)cc1	Cc1ccc(-c2n[nH]c(C(=O)NC3(CO)CC3)c2)cc1	Z1511646403	['Z1511646403', 'N-[1-(hydroxymethyl)cyclopropyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide', 'Z1511646403', 'N-[1-(hydroxymethyl)cyclopropyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide', None]	271.132077	1.1503799999999995	both	enamdisc	pluskal_enamine_5010_F17_id
KGHANINVRRGXMA-UHFFFAOYSA-N	KGHANINVRRGXMA	O=C(O)c1cn(CCNS(=O)(=O)c2cc(Cl)c(F)cc2)nn1	O=C(O)c1cn(CCNS(=O)(=O)c2cc(Cl)c(F)cc2)nn1	Z1268776329	['Z1268776329', '1-[2-(3-chloro-4-fluorobenzenesulfonamido)ethyl]-1H-1,2,3-triazole-4-carboxylic acid', 'Z1268776329', '1-[2-(3-chloro-4-fluorobenzenesulfonamido)ethyl]-1H-1,2,3-triazole-4-carboxylic acid', None]	348.009532	0.5845800000000001	both	enamdisc	pluskal_enamine_5010_F17_id
WFTSPJMYRNFZTR-UHFFFAOYSA-N	WFTSPJMYRNFZTR	CN(CC(=O)O)S(=O)(=O)c1c(OC(F)F)ccc(F)c1	CN(CC(=O)O)S(=O)(=O)c1c(OC(F)F)ccc(F)c1	AKOS027218274	['AKOS027218274', 'Z2372029842', '2-[N-methyl-2-(difluoromethoxy)-5-fluorobenzenesulfonamido]acetic acid', 'AKOS027218274', '2-[N-methyl-2-(difluoromethoxy)-5-fluorobenzenesulfonamido]acetic acid', None]	313.023178	0.5617800000000002	negative	enamdisc	pluskal_enamine_5010_F17_id
KBVXLLICXPSENT-UHFFFAOYSA-N	KBVXLLICXPSENT	Cn1cc(C(CO)Nc2c3c4c(CCCC4)sc3nc(-c3nccnc3)n2)cn1	Cn1cc(C(CO)Nc2c3c4c(CCCC4)sc3nc(-c3nccnc3)n2)cn1	Z1521883697	['Z1521883697', '2-(1-methyl-1H-pyrazol-4-yl)-2-{[5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-yl]amino}ethan-1-ol', 'Z1521883697', '2-(1-methyl-1H-pyrazol-4-yl)-2-{[5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-yl]amino}ethan-1-ol', None]	407.152829	1.55292	both	enamdisc	pluskal_enamine_5010_F17_id
AGKJLIVJXPFSOW-UHFFFAOYSA-N	AGKJLIVJXPFSOW	O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1	O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1	Z2796014471	['Z2796014471', 'N-cyclopropyl-2-oxo-N-[(pyridin-2-yl)methyl]-5-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide', 'Z2796014471', 'N-cyclopropyl-2-oxo-N-[(pyridin-2-yl)methyl]-5-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide', None]	337.103811	3.329260000000001	both	enamdisc	pluskal_enamine_5010_F17_id
OPJDRTZOIKIZNE-UHFFFAOYSA-N	OPJDRTZOIKIZNE	CON1CCC(CC(=O)NC(C)c2nn(C)cc2O)CC1	CON1CCC(CC(=O)NC(C)c2nn(C)cc2O)CC1	Z3370297960	['Z3370297960', 'N-[1-(4-hydroxy-1-methyl-1H-pyrazol-3-yl)ethyl]-2-(1-methoxypiperidin-4-yl)acetamide', 'Z3370297960', 'N-[1-(4-hydroxy-1-methyl-1H-pyrazol-3-yl)ethyl]-2-(1-methoxypiperidin-4-yl)acetamide', None]	296.184841	0.4492799999999993	positive	enamdisc	pluskal_enamine_5010_F17_id
LZUIHNKNQRQQKT-UHFFFAOYSA-N	LZUIHNKNQRQQKT	CC(CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1	CC(CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1	AKOS008650278	['AKOS008650278', 'Z433131422', '3-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-[2-(morpholin-4-yl)propyl]urea', 'AKOS008650278', '3-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-[2-(morpholin-4-yl)propyl]urea', None]	368.278741	1.041400000000001	both	enamdisc	pluskal_enamine_5010_F17_id
YJFAFOHIFXWEBV-UHFFFAOYSA-N	YJFAFOHIFXWEBV	Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1	Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1	Z2948958169	['Z2948958169', '5-bromo-2-cyclopropyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridine-3-carboxamide', 'Z2948958169', '5-bromo-2-cyclopropyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridine-3-carboxamide', None]	348.058573	2.26337	both	enamdisc	pluskal_enamine_5010_F18_id
ZOHHZMDKCGCFAM-UHFFFAOYSA-N	ZOHHZMDKCGCFAM	O=C(c1ccc(F)cc1)N1CCCN(C(=O)C(O)c2c(F)cc(Cl)cc2)CC1	O=C(c1ccc(F)cc1)N1CCCN(C(=O)C(O)c2c(F)cc(Cl)cc2)CC1	Z2194732083	['Z2194732083', '2-(4-chloro-2-fluorophenyl)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-hydroxyethan-1-one', 'Z2194732083', '2-(4-chloro-2-fluorophenyl)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-hydroxyethan-1-one', None]	408.105227	2.9168800000000017	both	enamdisc	pluskal_enamine_5010_F18_id
KJKGJHMPFMZUSG-UHFFFAOYSA-N	KJKGJHMPFMZUSG	Cc1c(C(=O)O)cc(S(=O)(=O)Nc2n[nH]c(C(C)(C)C)c2)cc1	Cc1c(C(=O)O)cc(S(=O)(=O)Nc2n[nH]c(C(C)(C)C)c2)cc1	5-[(3-tert-butyl-1H-pyrazol-5-yl)sulfamoyl]-2-methylbenzoic acid	['5-[(3-tert-butyl-1H-pyrazol-5-yl)sulfamoyl]-2-methylbenzoic acid']	337.109627	1.86187	both	enamdisc	pluskal_enamine_5010_F18_id
UZOYDXIXBNSWIO-UHFFFAOYSA-N	UZOYDXIXBNSWIO	COc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(C(C)C)nc2)c1OC	COc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(C(C)C)nc2)c1OC	Z1310787948	['Z1310787948', '3,4-Dimethoxy-5-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]benzoic acid', '3,4-dimethoxy-5-[1-(propan-2-yl)-1H-pyrazole-4-sulfonamido]benzoic acid', 'Z1310787948', '3,4-dimethoxy-5-[1-(propan-2-yl)-1H-pyrazole-4-sulfonamido]benzoic acid', None]	369.099456	0.5120499999999997	both	enamdisc	pluskal_enamine_5010_F18_id
ZNYGEPHHWVLIPO-UHFFFAOYSA-N	ZNYGEPHHWVLIPO	Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl	Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl	AKOS034570197	['AKOS034570197', 'Z750854008', '2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chlorophenyl)acetamide', '2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-chlorophenyl)acetamide', 'AKOS034570197', '2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-chlorophenyl)acetamide', None]	297.043567	2.955410000000001	positive	enamdisc	pluskal_enamine_5010_F18_id
FMMCIZGIFABLPZ-UHFFFAOYSA-N	FMMCIZGIFABLPZ	Cn1cc(NC(=O)c2cccc(C3CCOC3)c2)cn1	Cn1cc(NC(=O)c2cccc(C3CCOC3)c2)cn1	Z1537307446	['Z1537307446', 'N-(1-methyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)benzamide', 'Z1537307446', 'N-(1-methyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)benzamide', None]	271.132077	1.68627	both	enamdisc	pluskal_enamine_5010_F18_id
WQHSWIQWBGKQNP-UHFFFAOYSA-N	WQHSWIQWBGKQNP	CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12	CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12	AKOS026650002	['AKOS026650002', '2-(N-propyl-1-benzothiophene-3-sulfonamido)acetic acid', 'AKOS026650002', '2-(N-propyl-1-benzothiophene-3-sulfonamido)acetic acid', None]	313.04425	1.85017	negative	enamdisc	pluskal_enamine_5010_F18_id
BUXJTDNJNNFKKM-UHFFFAOYSA-N	BUXJTDNJNNFKKM	COC(=O)c1cccc(C(=O)N2CCOc3ccccc3C2C)n1	COC(=O)c1cccc(C(=O)N2CCOc3ccccc3C2C)n1	Z2650043804	['Z2650043804', 'methyl 6-(5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyridine-2-carboxylate', 'Z2650043804', 'methyl 6-(5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyridine-2-carboxylate', None]	326.126657	1.83746	positive	enamdisc	pluskal_enamine_5010_F18_id
AXWQOFCSXRNLJR-UHFFFAOYSA-N	AXWQOFCSXRNLJR	O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cc(Cl)ccc2)cc1	O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cc(Cl)ccc2)cc1	Z512888542	['Z512888542', '1-{4-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one', 'Z512888542', '1-{4-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one', None]	369.124405	3.3568700000000025	positive	enamdisc	pluskal_enamine_5010_F19_id
DKXCTBYONQDOHQ-UHFFFAOYSA-N	DKXCTBYONQDOHQ	O=C(NC1CCC(O)CC1)c1cc2c(C=CCC2)cc1	O=C(NC1CCC(O)CC1)c1cc2c(C=CCC2)cc1	Z1916310004	['Z1916310004', 'N-[(1r,4r)-4-hydroxycyclohexyl]-7,8-dihydronaphthalene-2-carboxamide', 'Z1916310004', 'N-[(1r,4r)-4-hydroxycyclohexyl]-7,8-dihydronaphthalene-2-carboxamide', None]	271.157229	2.5151700000000003	positive	enamdisc	pluskal_enamine_5010_F19_id
ZYSMJCPRSUOPIC-WPRPVWTQSA-N	ZYSMJCPRSUOPIC	CC1CCC(C(=O)O)N1S(=O)(=O)c1cc2c(cc1)OCO2	C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1cc2c(cc1)OCO2	Z2043614525	['Z2043614525', '(2S,5S)-1-(1,3-dioxaindane-5-sulfonyl)-5-methylpyrrolidine-2-carboxylic acid', 'Z2043614525', '(2S,5S)-1-(1,3-dioxaindane-5-sulfonyl)-5-methylpyrrolidine-2-carboxylic acid', None]	313.062008	0.0086699999999999	both	enamdisc	pluskal_enamine_5010_F19_id
TUOLVJBPLVCIGS-UHFFFAOYSA-N	TUOLVJBPLVCIGS	FC(F)(F)c1nc(CNc2c3[nH]cnc3ncn2)c2CCCCn12	FC(F)(F)c1nc(CNc2c3[nH]cnc3ncn2)c2CCCCn12	N-{[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridin-1-yl]methyl}-7H-purin-6-amine	['N-{[3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridin-1-yl]methyl}-7H-purin-6-amine']	337.126278	1.54344	both	enamdisc	pluskal_enamine_5010_F19_id
NPQVCQRWPSMCJX-NSHDSACASA-N	NPQVCQRWPSMCJX	CC(NC(=O)N1CCCS(=O)(=O)CC1)c1ccccn1	C[C@H](NC(=O)N1CCCS(=O)(=O)CC1)c1ccccn1	Z1561068225	['Z1561068225', '1,1-dioxo-N-[(1S)-1-(pyridin-2-yl)ethyl]-1lambda6,4-thiazepane-4-carboxamide', 'Z1561068225', '1,1-dioxo-N-[(1S)-1-(pyridin-2-yl)ethyl]-1lambda6,4-thiazepane-4-carboxamide', None]	297.114712	0.9179899999999996	positive	enamdisc	pluskal_enamine_5010_F19_id
AWZBISTXBCISHV-UHFFFAOYSA-N	AWZBISTXBCISHV	ClC1(Cl)CC1CNc1c2nnn(Cc3ccccc3)c2ncn1	ClC1(Cl)CC1CNc1c2nnn(Cc3ccccc3)c2ncn1	Z2967606830	['Z2967606830', '3-benzyl-N-[(2,2-dichlorocyclopropyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine', 'Z2967606830', '3-benzyl-N-[(2,2-dichlorocyclopropyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine', None]	348.0657	2.01156	positive	enamdisc	pluskal_enamine_5010_F19_id
JOKFIVNMMPWAEV-UHFFFAOYSA-N	JOKFIVNMMPWAEV	CS(=O)(=O)c1cccc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)c1	CS(=O)(=O)c1cccc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)c1	Z940954260	['Z940954260', 'N-(3-methanesulfonylphenyl)-4-(naphthalen-1-yl)piperidine-1-carboxamide', 'Z940954260', 'N-(3-methanesulfonylphenyl)-4-(naphthalen-1-yl)piperidine-1-carboxamide', None]	408.150764	3.6830500000000015	both	enamdisc	pluskal_enamine_5010_F19_id
KGMJBIRIFZEWLM-UHFFFAOYSA-N	KGMJBIRIFZEWLM	COc1ccccc1CN(C(=O)c1cc(C(=O)O)cnc1)C1CC1	COc1ccccc1CN(C(=O)c1cc(C(=O)O)cnc1)C1CC1	Z2755270929	['Z2755270929', '5-{cyclopropyl[(2-methoxyphenyl)methyl]carbamoyl}pyridine-3-carboxylic acid', 'Z2755270929', '5-{cyclopropyl[(2-methoxyphenyl)methyl]carbamoyl}pyridine-3-carboxylic acid', None]	326.126657	1.96666	both	enamdisc	pluskal_enamine_5010_F19_id
ATTXSPJIWTVALH-UHFFFAOYSA-N	ATTXSPJIWTVALH	CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1	CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1	Ethyl 1-(2-butan-2-yloxyacetyl)piperidine-4-carboxylate	['Ethyl 1-(2-butan-2-yloxyacetyl)piperidine-4-carboxylate', 'Z1497328420', 'ethyl 1-[2-(butan-2-yloxy)acetyl]piperidine-4-carboxylate', 'Ethyl 1-(2-butan-2-yloxyacetyl)piperidine-4-carboxylate', 'ethyl 1-[2-(butan-2-yloxy)acetyl]piperidine-4-carboxylate', None]	271.178358	1.6031999999999995	positive	enamdisc	pluskal_enamine_5010_F20_id
BLVCASWSAVHEMB-UHFFFAOYSA-N	BLVCASWSAVHEMB	CCOCc1ccccc1CNc1nn2nc(C)nc2cc1	CCOCc1ccccc1CNc1nn2nc(C)nc2cc1	Z2033634762	['Z2033634762', 'N-{[2-(ethoxymethyl)phenyl]methyl}-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-amine', 'Z2033634762', 'N-{[2-(ethoxymethyl)phenyl]methyl}-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-amine', None]	297.15896	1.82237	positive	enamdisc	pluskal_enamine_5010_F20_id
QZZLTBMTFYOLGJ-UHFFFAOYSA-N	QZZLTBMTFYOLGJ	O=C(c1cc(F)ccc1)N1CCCN(C(=O)c2c(-c3ccccc3)scn2)CC1	O=C(c1cc(F)ccc1)N1CCCN(C(=O)c2c(-c3ccccc3)scn2)CC1	Z1783376583	['Z1783376583', '1-(3-fluorobenzoyl)-4-(5-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepane', 'Z1783376583', '1-(3-fluorobenzoyl)-4-(5-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepane', None]	409.126026	3.4480600000000026	positive	enamdisc	pluskal_enamine_5010_F20_id
CCXNTPFGFMBTAA-UHFFFAOYSA-N	CCXNTPFGFMBTAA	CNC(=O)c1cc(NC(=O)C2CC(=O)N(c3cc(C)c(F)cc3)C2)ccc1	CNC(=O)c1cc(NC(=O)C2CC(=O)N(c3cc(C)c(F)cc3)C2)ccc1	AKOS033481983	['AKOS033481983', 'Z1627089906', '1-(4-fluoro-3-methylphenyl)-N-[3-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide', 'AKOS033481983', '1-(4-fluoro-3-methylphenyl)-N-[3-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide', None]	369.14887	1.6146799999999994	both	enamdisc	pluskal_enamine_5010_F20_id
VQAILYBAUKYSIQ-UHFFFAOYSA-N	VQAILYBAUKYSIQ	Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1	Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1	Z1174735311	['Z1174735311', '1-methyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]pyrazole-3-carboxamide', '1-methyl-N-{4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl}-1H-pyrazole-3-carboxamide', 'Z1174735311', '1-methyl-N-{4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl}-1H-pyrazole-3-carboxamide', None]	313.099731	1.92967	positive	enamdisc	pluskal_enamine_5010_F20_id
RJCBORHWFOIADZ-UHFFFAOYSA-N	RJCBORHWFOIADZ	CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1	CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1	Z2483083684	['Z2483083684', '2-[3-(ethylsulfamoyl)pyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid', 'Z2483083684', '2-[3-(ethylsulfamoyl)pyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid', None]	326.130028	1.0249000000000004	both	enamdisc	pluskal_enamine_5010_F20_id
JCDIOXSOIVNZOM-UHFFFAOYSA-N	JCDIOXSOIVNZOM	COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1	COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1	AKOS033784908	['AKOS033784908', 'Z2175674866', '(2-Chloro-5-hydroxyphenyl)-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methanone', '4-chloro-3-[4-(6-methoxypyrimidin-4-yl)piperazine-1-carbonyl]phenol', 'AKOS033784908', '4-chloro-3-[4-(6-methoxypyrimidin-4-yl)piperazine-1-carbonyl]phenol', None]	348.098918	0.4464599999999997	both	enamdisc	pluskal_enamine_5010_F20_id
ZEIIZBYBSGFFIJ-UHFFFAOYSA-N	ZEIIZBYBSGFFIJ	O=C1CN(CC(=O)Nc2nn(CC(F)F)c3ccccc23)CCN1	O=C1CN(CC(=O)Nc2nn(CC(F)F)c3ccccc23)CCN1	N-[1-(2,2-difluoroethyl)-1H-indazol-3-yl]-2-(3-oxopiperazin-1-yl)acetamide	['N-[1-(2,2-difluoroethyl)-1H-indazol-3-yl]-2-(3-oxopiperazin-1-yl)acetamide']	337.135031	-0.1373300000000003	positive	enamdisc	pluskal_enamine_5010_F20_id
VXUCHAIVRZEAPF-UHFFFAOYSA-N	VXUCHAIVRZEAPF	CC(C)NC(=O)CN1CCC(O)(CN2CCCCC2)CC1	CC(C)NC(=O)CN1CCC(O)(CN2CCCCC2)CC1	AKOS034130629	['AKOS034130629', 'Z3027274235', '2-[4-hydroxy-4-(piperidin-1-ylmethyl)piperidin-1-yl]-N-propan-2-ylacetamide', '2-{4-hydroxy-4-[(piperidin-1-yl)methyl]piperidin-1-yl}-N-(propan-2-yl)acetamide', 'AKOS034130629', '2-{4-hydroxy-4-[(piperidin-1-yl)methyl]piperidin-1-yl}-N-(propan-2-yl)acetamide', None]	297.241627	0.8237999999999999	positive	enamdisc	pluskal_enamine_5010_F21_id
QDOSVSVNKBUTJN-UHFFFAOYSA-N	QDOSVSVNKBUTJN	CCn1nnnc1-c1cc(NC(=O)c2cnc3CCCCn23)ccc1	CCn1nnnc1-c1cc(NC(=O)c2cnc3CCCCn23)ccc1	AKOS033379152	['AKOS033379152', 'Z1494903642', 'N-[3-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide', 'AKOS033379152', 'N-[3-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide', None]	337.165108	1.2750499999999996	both	enamdisc	pluskal_enamine_5010_F21_id
JHEFIHNPVKYHAA-UHFFFAOYSA-N	JHEFIHNPVKYHAA	COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2	COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2	AKOS033766854	['AKOS033766854', 'Z2123237101', '2-(4-chloropyrazol-1-yl)-N-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]acetamide', '2-(4-chloro-1H-pyrazol-1-yl)-N-[1-(2-methoxyacetyl)-2,3-dihydro-1H-indol-5-yl]acetamide', 'AKOS033766854', '2-(4-chloro-1H-pyrazol-1-yl)-N-[1-(2-methoxyacetyl)-2,3-dihydro-1H-indol-5-yl]acetamide', None]	348.098918	0.8947700000000001	both	enamdisc	pluskal_enamine_5010_F21_id
JQJLYGGIRXIOSU-UHFFFAOYSA-N	JQJLYGGIRXIOSU	CCOc1cc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)ccc1	CCOc1cc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)ccc1	Z2001016267	['Z2001016267', '4-(3-ethoxybenzenesulfonyl)-1-(propan-2-yl)piperazin-2-one', 'Z2001016267', '4-(3-ethoxybenzenesulfonyl)-1-(propan-2-yl)piperazin-2-one', None]	326.130028	0.7561800000000003	positive	enamdisc	pluskal_enamine_5010_F21_id
VBISOSYSRDGUGQ-UHFFFAOYSA-N	VBISOSYSRDGUGQ	Cc1cc(N2CCC(N(C)C(=O)C3CCCN(c4ncccn4)C3)CC2)nc(C)n1	Cc1cc(N2CCC(N(C)C(=O)C3CCCN(c4ncccn4)C3)CC2)nc(C)n1	Z997699792	['Z997699792', 'N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methyl-1-(pyrimidin-2-yl)piperidine-3-carboxamide', 'Z997699792', 'N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methyl-1-(pyrimidin-2-yl)piperidine-3-carboxamide', None]	409.259009	1.3566000000000005	positive	enamdisc	pluskal_enamine_5010_F21_id
KYNZRQATFYDXKV-UHFFFAOYSA-N	KYNZRQATFYDXKV	O=C1NCCc2c1cc(NC(=O)N1CCN(c3c(F)cccn3)CC1)cc2	O=C1NCCc2c1cc(NC(=O)N1CCN(c3c(F)cccn3)CC1)cc2	AKOS033409979	['AKOS033409979', 'Z1538463727', '4-(3-fluoropyridin-2-yl)-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-1-carboxamide', 'AKOS033409979', '4-(3-fluoropyridin-2-yl)-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-1-carboxamide', None]	369.160103	0.9900599999999996	positive	enamdisc	pluskal_enamine_5010_F21_id
RLORPWSNHWBLLU-UHFFFAOYSA-N	RLORPWSNHWBLLU	O=C1Nc2c(ccc(Cl)c2)C12CCNCC2	O=C1Nc2c(ccc(Cl)c2)C12CCNCC2	1445655-59-3	"['1445655-59-3' ""6-Chlorospiro[indoline-3,4'-piperidin]-2-one""
 ""6-Chloro-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one""
 ""6-chlorospiro[1H-indole-3,4'-piperidine]-2-one"" 'SCHEMBL20955697'
 'VHC65559' 'AKOS024027378' 'KS-8574' 'SB64689' 'CS-0058427' 'D72956'
 'EN300-339286' ""6-Chloro-1,2-dihydrospiro[indole-3,4''-piperidine]-2-one""
 '1445603-38-2'
 ""6-Chlorospiro[indoline-3,4'-piperidin]-2-one hydrochloride""
 '6-chlorospiro[indoline-3,4-piperidine]-2-one;hydrochloride'
 ""6-Chloro-1H-spiro[indole-3,4'-piperidin]-2-one HCl"" 'VHC60338'
 'AKOS037651202' 'CS-16113' 'CS-0089021' 'P20656'
 ""6-chlorospiro[indoline-3,4'-piperidin]-2-one hcl"" 'Z3492686613'
 ""6-chlorospiro[1H-indole-3,4'-piperidine]-2-one;hydrochloride""
 ""6-chloro-1,2-dihydrospiro[indole-3,4'-piperidin]-2-one hydrochloride""]"	236.071641	1.4779799999999998	positive	enamdisc	pluskal_enamine_5010_F21_id
VIJFGYDHUPQBSI-UHFFFAOYSA-N	VIJFGYDHUPQBSI	O=C(O)c1cc(OCCN2CCOc3ccccc3C2)ccc1	O=C(O)c1cc(OCCN2CCOc3ccccc3C2)ccc1	Z1097103743	['Z1097103743', '3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid', '3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid', 'Z1097103743', '3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid', None]	313.131408	1.6239599999999996	both	enamdisc	pluskal_enamine_5010_F21_id
FGEQORKPUWPSPA-UHFFFAOYSA-N	FGEQORKPUWPSPA	CCC(CC)(CO)NCc1cn(-c2cc(Cl)c(F)cc2)nn1	CCC(CC)(CO)NCc1cn(-c2cc(Cl)c(F)cc2)nn1	Z1646281661	['Z1646281661', '2-({[1-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}amino)-2-ethylbutan-1-ol', 'Z1646281661', '2-({[1-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}amino)-2-ethylbutan-1-ol', None]	326.130967	2.4557800000000007	both	enamdisc	pluskal_enamine_5010_F22_id
NUPXHHIQGASXIJ-UHFFFAOYSA-N	NUPXHHIQGASXIJ	Cc1c(NC(=O)c2nn(C(C)(C)C)c(C3CC3)c2)c(C(F)F)n[nH]1	Cc1c(NC(=O)c2nn(C(C)(C)C)c(C3CC3)c2)c(C(F)F)n[nH]1	Z1574788752	['Z1574788752', '1-tert-butyl-5-cyclopropyl-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide', 'Z1574788752', '1-tert-butyl-5-cyclopropyl-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide', None]	337.171417	3.1374700000000013	positive	enamdisc	pluskal_enamine_5010_F22_id
IPJNCOSFZVVRLV-UHFFFAOYSA-N	IPJNCOSFZVVRLV	Cc1cc(C(=O)NC2(c3nccs3)CCCC2)c2cnn(C(C)C)c2n1	Cc1cc(C(=O)NC2(c3nccs3)CCCC2)c2cnn(C(C)C)c2n1	Z1217446058	['Z1217446058', '6-methyl-1-(propan-2-yl)-N-[1-(1,3-thiazol-2-yl)cyclopentyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', 'Z1217446058', '6-methyl-1-(propan-2-yl)-N-[1-(1,3-thiazol-2-yl)cyclopentyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', None]	369.162331	3.3838700000000026	positive	enamdisc	pluskal_enamine_5010_F22_id
MHLAMRMPMRHUGT-UHFFFAOYSA-N	MHLAMRMPMRHUGT	CCc1csc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1	CCc1csc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1	Z1039092266	['Z1039092266', '3-(4-ethyl-1,3-thiazol-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine', 'Z1039092266', '3-(4-ethyl-1,3-thiazol-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine', None]	313.136117	2.44235	positive	enamdisc	pluskal_enamine_5010_F22_id
CLRBKYSFWMSFAG-UHFFFAOYSA-N	CLRBKYSFWMSFAG	Cn1cc(Oc2ccccc2C(=O)Nc2cc3c(cc2)NC(=O)C3)cn1	Cn1cc(Oc2ccccc2C(=O)Nc2cc3c(cc2)NC(=O)C3)cn1	Z2013604771	['Z2013604771', '2-[(1-methyl-1H-pyrazol-4-yl)oxy]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide', 'Z2013604771', '2-[(1-methyl-1H-pyrazol-4-yl)oxy]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide', None]	348.12224	1.1638399999999998	both	enamdisc	pluskal_enamine_5010_F22_id
SPGQYXUGJXYMEJ-UHFFFAOYSA-N	SPGQYXUGJXYMEJ	COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1	COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1	AKOS008462080	['AKOS008462080', 'Z27749926', 'N-benzyl-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide', 'N-benzyl-4-[(2-methoxyphenyl)(methyl)sulfamoyl]benzamide', 'AKOS008462080', 'N-benzyl-4-[(2-methoxyphenyl)(methyl)sulfamoyl]benzamide', None]	410.130028	2.38985	both	enamdisc	pluskal_enamine_5010_F22_id
NIIRJCHULXXULO-SNVBAGLBSA-N	NIIRJCHULXXULO	CCn1cc(Cl)cc1C(=O)NC(C(=O)O)C(C)C	CCn1cc(Cl)cc1C(=O)N[C@@H](C(=O)O)C(C)C	AKOS017539462	['AKOS017539462', 'Z1263876596', '(2R)-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid', '(2R)-2-[(4-chloro-1-ethyl-1H-pyrrol-2-yl)formamido]-3-methylbutanoic acid', 'AKOS017539462', '(2R)-2-[(4-chloro-1-ethyl-1H-pyrrol-2-yl)formamido]-3-methylbutanoic acid', None]	272.09277	1.94569	negative	enamdisc	pluskal_enamine_5010_F22_id
FJKIJLREDNQLSK-UHFFFAOYSA-N	FJKIJLREDNQLSK	COc1ccc(S(=O)(=O)NC2CCC(=O)NC2=O)cc1	COc1ccc(S(=O)(=O)NC2CCC(=O)NC2=O)cc1	AKOS015310437	['AKOS015310437', 'Z1269641604', 'N-(2,6-dioxopiperidin-3-yl)-4-methoxybenzene-1-sulfonamide', 'AKOS015310437', 'N-(2,6-dioxopiperidin-3-yl)-4-methoxybenzene-1-sulfonamide', None]	298.062343	-0.7917199999999995	negative	enamdisc	pluskal_enamine_5010_F22_id
MLZISFNTSATWJY-UHFFFAOYSA-N	MLZISFNTSATWJY	CCc1c(NC(=O)c2nn(CC(F)(F)F)cc2)cncc1	CCc1c(NC(=O)c2nn(CC(F)(F)F)cc2)cncc1	Z3053052357	['Z3053052357', 'N-(4-ethylpyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide', 'Z3053052357', 'N-(4-ethylpyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide', None]	298.104146	2.165069999999999	positive	enamdisc	pluskal_enamine_5010_G3_id
OQTVXYDRQPJZSZ-UHFFFAOYSA-N	OQTVXYDRQPJZSZ	Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1	Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1	AKOS026944897	['AKOS026944897', 'Z364291778', '3-(1-cyanocyclopentaneamido)-4-methylbenzoic acid', 'AKOS026944897', '3-(1-cyanocyclopentaneamido)-4-methylbenzoic acid', None]	272.116092	2.22567	negative	enamdisc	pluskal_enamine_5010_G3_id
PAQDBEUQDDFRBA-UHFFFAOYSA-N	PAQDBEUQDDFRBA	COc1c(NC(=O)N2CCN(c3ccccn3)CC2)cccn1	COc1c(NC(=O)N2CCN(c3ccccn3)CC2)cccn1	Z435652970	['Z435652970', 'N-(2-methoxypyridin-3-yl)-4-(pyridin-2-yl)piperazine-1-carboxamide', 'Z435652970', 'N-(2-methoxypyridin-3-yl)-4-(pyridin-2-yl)piperazine-1-carboxamide', None]	313.153875	0.6156699999999993	positive	enamdisc	pluskal_enamine_5010_G3_id
FFQIDVGBELKYBU-UHFFFAOYSA-N	FFQIDVGBELKYBU	FC(F)(F)c1nn2CCN(Cc3nncn3-c3ccccc3)Cc2c1	FC(F)(F)c1nn2CCN(Cc3nncn3-c3ccccc3)Cc2c1	AKOS034090924	['AKOS034090924', 'Z2953924678', '4-phenyl-3-{[2-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4H-1,2,4-triazole', 'AKOS034090924', '4-phenyl-3-{[2-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4H-1,2,4-triazole', None]	348.131029	2.14426	positive	enamdisc	pluskal_enamine_5010_G3_id
VLVQFYFSWXKGKU-UHFFFAOYSA-N	VLVQFYFSWXKGKU	CN(CCCc1cc(-c2ccccc2)no1)C(=O)C1(C#N)CCCC1	CN(CCCc1cc(-c2ccccc2)no1)C(=O)C1(C#N)CCCC1	Z994124014	['Z994124014', '1-cyano-N-methyl-N-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]cyclopentane-1-carboxamide', 'Z994124014', '1-cyano-N-methyl-N-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]cyclopentane-1-carboxamide', None]	337.179027	3.381850000000002	both	enamdisc	pluskal_enamine_5010_G3_id
FAFXAHHXPWEPAI-UHFFFAOYSA-N	FAFXAHHXPWEPAI	c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1	c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1	Z1230094025	['Z1230094025', '4-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine', 'Z1230094025', '4-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine', None]	326.131366	2.13796	positive	enamdisc	pluskal_enamine_5010_G3_id
OZWQJFSBVKAEEY-UHFFFAOYSA-N	OZWQJFSBVKAEEY	CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F	CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F	N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxamide	['N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxamide']	410.13211	3.175370000000002	both	enamdisc	pluskal_enamine_5010_G3_id
NYJYDOGRNQYATJ-UHFFFAOYSA-N	NYJYDOGRNQYATJ	CCc1c2[nH]cc(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c2ccc1	CCc1c2[nH]cc(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c2ccc1	Z3041580179	['Z3041580179', '2-ethyl-8-[2-(7-ethyl-1H-indol-3-yl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decan-3-one', 'Z3041580179', '2-ethyl-8-[2-(7-ethyl-1H-indol-3-yl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decan-3-one', None]	369.205242	1.97866	both	enamdisc	pluskal_enamine_5010_G3_id
FYJFDGHGIDZYRJ-UHFFFAOYSA-N	FYJFDGHGIDZYRJ	COCCN1CCC(NC(=O)C(=O)Nc2c(F)cc(C)cc2)CC1	COCCN1CCC(NC(=O)C(=O)Nc2c(F)cc(C)cc2)CC1	AKOS034631420	"['AKOS034631420', ""N'-(2-fluoro-4-methylphenyl)-N-[1-(2-methoxyethyl)piperidin-4-yl]ethanediamide"", 'AKOS034631420', ""N'-(2-fluoro-4-methylphenyl)-N-[1-(2-methoxyethyl)piperidin-4-yl]ethanediamide"", None]"	337.18017	0.8643000000000001	positive	enamdisc	pluskal_enamine_5010_G4_id
GSKSRODQDLXRAP-UHFFFAOYSA-N	GSKSRODQDLXRAP	CNC(=O)c1c(NC(=O)NC(C(N)=O)C(C)C)scc1	CNC(=O)c1c(NC(=O)NC(C(N)=O)C(C)C)scc1	AKOS034075128	['AKOS034075128', 'Z2900813954', '2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-N-methylthiophene-3-carboxamide', '2-{[(1-carbamoyl-2-methylpropyl)carbamoyl]amino}-N-methylthiophene-3-carboxamide', 'AKOS034075128', '2-{[(1-carbamoyl-2-methylpropyl)carbamoyl]amino}-N-methylthiophene-3-carboxamide', None]	298.109961	0.3037799999999999	both	enamdisc	pluskal_enamine_5010_G4_id
YZRZYAGYGQLABP-UHFFFAOYSA-N	YZRZYAGYGQLABP	CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2ncn[nH]2)c1	CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2ncn[nH]2)c1	AKOS033161522	['AKOS033161522', 'Z1203075735', '2-(propane-2-sulfonyl)-N-[3-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', 'AKOS033161522', '2-(propane-2-sulfonyl)-N-[3-(4H-1,2,4-triazol-3-yl)phenyl]benzamide', None]	370.109961	1.98275	both	enamdisc	pluskal_enamine_5010_G4_id
BVBRHMOSMFZMLX-UHFFFAOYSA-N	BVBRHMOSMFZMLX	O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1	O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1	AKOS013058815	"['AKOS013058815' 'Z1154256013'
 '2-[1-(1H-indole-6-carbonyl)pyrrolidin-2-yl]acetic acid']"	272.116092	1.7640700000000002	both	enamdisc	pluskal_enamine_5010_G4_id
GGSGSZOPTJLQTJ-UHFFFAOYSA-N	GGSGSZOPTJLQTJ	Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1	Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1	Z1148278205	['Z1148278205', '4-(2-chlorophenyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)pyridin-3-yl]methyl}oxane-4-carboxamide', 'Z1148278205', '4-(2-chlorophenyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)pyridin-3-yl]methyl}oxane-4-carboxamide', None]	410.150954	3.239580000000002	both	enamdisc	pluskal_enamine_5010_G4_id
PKFGDCBXVSOENO-UHFFFAOYSA-N	PKFGDCBXVSOENO	NC(=O)c1nn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)cc1	NC(=O)c1nn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)cc1	Z1198417893	['Z1198417893', '1-(4-{7-oxabicyclo[2.2.1]heptane-2-amido}phenyl)-1H-pyrazole-3-carboxamide', 'Z1198417893', '1-(4-{7-oxabicyclo[2.2.1]heptane-2-amido}phenyl)-1H-pyrazole-3-carboxamide', None]	326.13789	0.8518699999999995	both	enamdisc	pluskal_enamine_5010_G4_id
ATKVFXKWFURHPJ-UHFFFAOYSA-N	ATKVFXKWFURHPJ	CC(NC(=O)c1ccccc1N1CCCC1=O)c1nncn1C	CC(NC(=O)c1ccccc1N1CCCC1=O)c1nncn1C	Z1190894475	['Z1190894475', 'N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)benzamide', 'Z1190894475', 'N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)benzamide', None]	313.153875	0.9428699999999997	positive	enamdisc	pluskal_enamine_5010_G4_id
XAHTZOYYCHEUBI-UHFFFAOYSA-N	XAHTZOYYCHEUBI	COC(=O)C(O)C1CCN(C(=O)c2c3oc(=O)n(C)c3ccc2)CC1	COC(=O)C(O)C1CCN(C(=O)c2c3oc(=O)n(C)c3ccc2)CC1	Z1522361821	['Z1522361821', 'methyl 2-hydroxy-2-[1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)piperidin-4-yl]acetate', 'Z1522361821', 'methyl 2-hydroxy-2-[1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)piperidin-4-yl]acetate', None]	348.132136	0.9343599999999996	positive	enamdisc	pluskal_enamine_5010_G4_id
ASFGHWCVURVFOJ-UHFFFAOYSA-N	ASFGHWCVURVFOJ	CCn1nc(C)c(S(=O)(=O)NCCc2conc2)c1C	CCn1nc(C)c(S(=O)(=O)NCCc2conc2)c1C	Z3009205995	['Z3009205995', '1-ethyl-3,5-dimethyl-N-[2-(1,2-oxazol-4-yl)ethyl]pyrazole-4-sulfonamide', '1-ethyl-3,5-dimethyl-N-[2-(1,2-oxazol-4-yl)ethyl]-1H-pyrazole-4-sulfonamide', 'Z3009205995', '1-ethyl-3,5-dimethyl-N-[2-(1,2-oxazol-4-yl)ethyl]-1H-pyrazole-4-sulfonamide', None]	298.109961	0.7566999999999995	both	enamdisc	pluskal_enamine_5010_G5_id
QHZPCQAMVQIZIR-UHFFFAOYSA-N	QHZPCQAMVQIZIR	O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1	O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1	Z4458223851	['Z4458223851', 'N-{2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl}-1H-indole-2-carboxamide', 'Z4458223851', 'N-{2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl}-1H-indole-2-carboxamide', None]	326.13789	0.9353699999999996	both	enamdisc	pluskal_enamine_5010_G5_id
YRUPNNOLGYNCLN-UHFFFAOYSA-N	YRUPNNOLGYNCLN	CCC(CO)N1CCN(C(=O)c2c(F)ccc(NC(C)=O)c2)CC1	CCC(CO)N1CCN(C(=O)c2c(F)ccc(NC(C)=O)c2)CC1	Z1529576721	['Z1529576721', 'N-{4-fluoro-3-[4-(1-hydroxybutan-2-yl)piperazine-1-carbonyl]phenyl}acetamide', 'Z1529576721', 'N-{4-fluoro-3-[4-(1-hydroxybutan-2-yl)piperazine-1-carbonyl]phenyl}acetamide', None]	337.18017	0.8774799999999996	both	enamdisc	pluskal_enamine_5010_G5_id
WPLLMIVIPZSLKR-UHFFFAOYSA-N	WPLLMIVIPZSLKR	CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1	CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1	Z279690832	['Z279690832', 'N,N-dimethyl-2-[4-(pyridin-2-yloxy)phenoxy]acetamide', 'Z279690832', 'N,N-dimethyl-2-[4-(pyridin-2-yloxy)phenoxy]acetamide', None]	272.116092	0.9536699999999994	positive	enamdisc	pluskal_enamine_5010_G5_id
KGTNTBFHAOPCBU-UHFFFAOYSA-N	KGTNTBFHAOPCBU	COc1c(NC(=O)c2cc(NC(=O)C(C)C)ncc2)cc(NC(C)=O)cc1	COc1c(NC(=O)c2cc(NC(=O)C(C)C)ncc2)cc(NC(C)=O)cc1	Z2217430100	['Z2217430100', 'N-(5-acetamido-2-methoxyphenyl)-2-(2-methylpropanamido)pyridine-4-carboxamide', 'Z2217430100', 'N-(5-acetamido-2-methoxyphenyl)-2-(2-methylpropanamido)pyridine-4-carboxamide', None]	370.164105	1.236449999999999	both	enamdisc	pluskal_enamine_5010_G5_id
BKLOCWWIXNCONK-UHFFFAOYSA-N	BKLOCWWIXNCONK	Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1	Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1	Z2218099012	['Z2218099012', '5-chloro-6-(cyclohexyloxy)-N-[(3-methyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide', 'Z2218099012', '5-chloro-6-(cyclohexyloxy)-N-[(3-methyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide', None]	348.135304	2.78148	both	enamdisc	pluskal_enamine_5010_G5_id
GHJJRODDQVWUME-UHFFFAOYSA-N	GHJJRODDQVWUME	Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)CCc1cncs1	Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)CCc1cncs1	Z2224169705	['Z2224169705', '1-[3-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)morpholin-4-yl]-3-(1,3-thiazol-5-yl)propan-1-one', 'Z2224169705', '1-[3-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)morpholin-4-yl]-3-(1,3-thiazol-5-yl)propan-1-one', None]	410.177647	3.2638900000000017	positive	enamdisc	pluskal_enamine_5010_G5_id
IGNWFWXFVXLEAA-UHFFFAOYSA-N	IGNWFWXFVXLEAA	CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O	CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O	Z1116539415	['Z1116539415', '1-(2-ethylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide', 'Z1116539415', '1-(2-ethylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide', None]	313.153875	0.79648	both	enamdisc	pluskal_enamine_5010_G5_id
FRFGFTABOASOCQ-UHFFFAOYSA-N	FRFGFTABOASOCQ	Cc1nn(-c2ccccc2)c2c1cc(C(=O)N1CCOCC13CC3)cn2	Cc1nn(-c2ccccc2)c2c1cc(C(=O)N1CCOCC13CC3)cn2	Z2017684846	['Z2017684846', '4-{3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}-7-oxa-4-azaspiro[2.5]octane', 'Z2017684846', '4-{3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}-7-oxa-4-azaspiro[2.5]octane', None]	348.158626	2.00607	positive	enamdisc	pluskal_enamine_5010_G6_id
SAYWKZUAMPZYLB-UHFFFAOYSA-N	SAYWKZUAMPZYLB	CNC(=O)C1CCCCN1C(=O)c1cccc(-c2ncn[nH]2)c1	CNC(=O)C1CCCCN1C(=O)c1cccc(-c2ncn[nH]2)c1	AKOS033427326	['AKOS033427326', 'N-methyl-1-[3-(1H-1,2,4-triazol-5-yl)benzoyl]piperidine-2-carboxamide', 'AKOS033427326', 'N-methyl-1-[3-(1H-1,2,4-triazol-5-yl)benzoyl]piperidine-2-carboxamide', None]	313.153875	0.777669999999999	both	enamdisc	pluskal_enamine_5010_G6_id
MELKAYYACZPCLJ-UHFFFAOYSA-N	MELKAYYACZPCLJ	Cc1c(N2C(=O)NC(Cc3ccccc3)C2=O)ccc(F)c1	Cc1c(N2C(=O)NC(Cc3ccccc3)C2=O)ccc(F)c1	Z1611827261	"['Z1611827261'
 '5-Benzyl-3-(4-fluoro-2-methylphenyl)imidazolidine-2,4-dione']"	298.111756	2.31159	negative	enamdisc	pluskal_enamine_5010_G6_id
SRCQZXKIIGEMJS-UHFFFAOYSA-N	SRCQZXKIIGEMJS	COCC1(O)CCN(C(=O)c2c(CC(C)C)nc(C)s2)CC1	COCC1(O)CCN(C(=O)c2c(CC(C)C)nc(C)s2)CC1	Z1531378252	['Z1531378252', '4-(methoxymethyl)-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]piperidin-4-ol', 'Z1531378252', '4-(methoxymethyl)-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]piperidin-4-ol', None]	326.166414	2.09939	positive	enamdisc	pluskal_enamine_5010_G6_id
DGIOKBUDJNDISE-UHFFFAOYSA-N	DGIOKBUDJNDISE	CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1	CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1	Z2000112834	['Z2000112834', 'N-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', 'Z2000112834', 'N-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide', None]	337.182398	2.8381800000000013	positive	enamdisc	pluskal_enamine_5010_G6_id
MLMJWVQNIKSRME-UHFFFAOYSA-N	MLMJWVQNIKSRME	COc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1	COc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1	Z1652576096	['Z1652576096', '11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane', 'Z1652576096', '11-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-3,8-dioxa-11-azaspiro[5.6]dodecane', None]	411.161663	2.34884	positive	enamdisc	pluskal_enamine_5010_G6_id
GFVXCRRFNKFLPD-UHFFFAOYSA-N	GFVXCRRFNKFLPD	Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1	Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1	AKOS033649476	['AKOS033649476', '2-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', 'AKOS033649476', '2-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid', None]	272.127326	0.6624699999999999	both	enamdisc	pluskal_enamine_5010_G6_id
MZLNASKMTSBLTE-UHFFFAOYSA-N	MZLNASKMTSBLTE	CN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccc(F)cc1	CN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccc(F)cc1	4-[2-(4-fluorophenyl)ethanesulfonyl]-N,N-dimethyl-octahydro-2H-1,4-benzoxazin-7-amine	['4-[2-(4-fluorophenyl)ethanesulfonyl]-N,N-dimethyl-octahydro-2H-1,4-benzoxazin-7-amine']	370.172642	1.82679	positive	enamdisc	pluskal_enamine_5010_G6_id
ZTDNSHVXCFKHEA-UHFFFAOYSA-N	ZTDNSHVXCFKHEA	O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1	O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1	Z1143590479	['Z1143590479', '2-(1H-imidazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-1-carboxamide', 'Z1143590479', '2-(1H-imidazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-1-carboxamide', None]	337.19026	2.832460000000001	both	enamdisc	pluskal_enamine_5010_G7_id
FMPVRXZQFXDFES-UHFFFAOYSA-N	FMPVRXZQFXDFES	CN1C(=O)CCc2c1ccc(C(=O)NCC1(c3ccc(Cl)cc3)CCOCC1)c2	CN1C(=O)CCc2c1ccc(C(=O)NCC1(c3ccc(Cl)cc3)CCOCC1)c2	Z1527614788	['Z1527614788', 'N-{[4-(4-chlorophenyl)oxan-4-yl]methyl}-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxamide', 'Z1527614788', 'N-{[4-(4-chlorophenyl)oxan-4-yl]methyl}-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxamide', None]	412.15537	3.1824600000000016	both	enamdisc	pluskal_enamine_5010_G7_id
FTMIYLOMNSVUGE-UHFFFAOYSA-N	FTMIYLOMNSVUGE	Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C	Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C	AKOS032980230	['AKOS032980230', 'Z1014662034', '1-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-4-(1H-imidazol-1-yl)piperidine', 'AKOS032980230', '1-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-4-(1H-imidazol-1-yl)piperidine', None]	272.163711	1.8979	positive	enamdisc	pluskal_enamine_5010_G7_id
BXCWOIWARQQBKE-UHFFFAOYSA-N	BXCWOIWARQQBKE	COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1	COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1	Z2406087937	['Z2406087937', '4-methoxy-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid', 'Z2406087937', '4-methoxy-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid', None]	298.114042	1.1660999999999997	both	enamdisc	pluskal_enamine_5010_G7_id
CEAWTEFLCWIYNQ-UHFFFAOYSA-N	CEAWTEFLCWIYNQ	Cc1nc2c(cc1)c(=O)c(C(=O)N1CCC(N3CCCC3)C1)c[nH]2	Cc1nc2c(cc1)c(=O)c(C(=O)N1CCC(N3CCCC3)C1)c[nH]2	Z1053354464	"['Z1053354464', ""3-{[1,3'-bipyrrolidine]-1'-carbonyl}-7-methyl-1,8-naphthyridin-4-ol"", 'Z1053354464', ""3-{[1,3'-bipyrrolidine]-1'-carbonyl}-7-methyl-1,8-naphthyridin-4-ol"", None]"	326.174276	1.90387	both	enamdisc	pluskal_enamine_5010_G7_id
GZTPCINTRJLOCU-UHFFFAOYSA-N	GZTPCINTRJLOCU	O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1cc2cccn2cn1	O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1cc2cccn2cn1	Z2946726376	['Z2946726376', 'N-(1-benzoylpiperidin-4-yl)pyrrolo[1,2-c]pyrimidine-3-carboxamide', 'Z2946726376', 'N-(1-benzoylpiperidin-4-yl)pyrrolo[1,2-c]pyrimidine-3-carboxamide', None]	348.158626	2.0452699999999995	positive	enamdisc	pluskal_enamine_5010_G7_id
XBKMMCHEHYFRAH-UHFFFAOYSA-N	XBKMMCHEHYFRAH	COc1ccc(OC2CCN(c3ncc(C)c(C)n3)CC2)cc1	COc1ccc(OC2CCN(c3ncc(C)c(C)n3)CC2)cc1	AKOS033418262	['AKOS033418262', 'Z1546719535', '2-[4-(4-methoxyphenoxy)piperidin-1-yl]-4,5-dimethylpyrimidine', 'AKOS033418262', '2-[4-(4-methoxyphenoxy)piperidin-1-yl]-4,5-dimethylpyrimidine', None]	313.179027	1.7349899999999996	positive	enamdisc	pluskal_enamine_5010_G7_id
WUCBRIYTOFDMDA-UHFFFAOYSA-N	WUCBRIYTOFDMDA	O=C(NCc1cc(N2CCCC2)ncc1)NC1CCC(C(F)(F)F)CC1	O=C(NCc1cc(N2CCCC2)ncc1)NC1CCC(C(F)(F)F)CC1	AKOS034224480	['AKOS034224480', 'Z356274754', '1-[(2-Pyrrolidin-1-ylpyridin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea', '1-{[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl}-3-[4-(trifluoromethyl)cyclohexyl]urea', 'AKOS034224480', '1-{[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl}-3-[4-(trifluoromethyl)cyclohexyl]urea', None]	370.198046	3.166780000000002	both	enamdisc	pluskal_enamine_5010_G7_id
NMTADNKPIZJXLX-UHFFFAOYSA-N	NMTADNKPIZJXLX	CC1(C(=O)O)CCCN1CC(=O)Nc1c(Cl)cc(F)cc1	CC1(C(=O)O)CCCN1CC(=O)Nc1c(Cl)cc(F)cc1	AKOS013695201	['AKOS013695201', 'Z1224477194', '1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-2-methylpyrrolidine-2-carboxylic acid', '1-{[(2-chloro-4-fluorophenyl)carbamoyl]methyl}-2-methylpyrrolidine-2-carboxylic acid', 'AKOS013695201', '1-{[(2-chloro-4-fluorophenyl)carbamoyl]methyl}-2-methylpyrrolidine-2-carboxylic acid', None]	314.083348	1.97609	both	enamdisc	pluskal_enamine_5010_G8_id
IEGFAHLDOQPJFS-UHFFFAOYSA-N	IEGFAHLDOQPJFS	COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1	COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1	Z1102996844	['Z1102996844', 'methyl 1-[3-[(1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]piperidine-4-carboxylate', 'methyl 1-[3-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)propyl]piperidine-4-carboxylate', 'Z1102996844', 'methyl 1-[3-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)propyl]piperidine-4-carboxylate', None]	348.190989	0.4344600000000003	both	enamdisc	pluskal_enamine_5010_G8_id
UXYWVKSPVLROSB-UHFFFAOYSA-N	UXYWVKSPVLROSB	CCCCN(C(=O)c1nc(C(=O)O)ccc1)c1ccccc1	CCCCN(C(=O)c1nc(C(=O)O)ccc1)c1ccccc1	6-[butyl(phenyl)carbamoyl]pyridine-2-carboxylic acid	['6-[butyl(phenyl)carbamoyl]pyridine-2-carboxylic acid']	298.131742	2.736670000000001	positive	enamdisc	pluskal_enamine_5010_G8_id
FUFMBJCKUZQMPW-UHFFFAOYSA-N	FUFMBJCKUZQMPW	O=C(NC1CC1)C1CCCN1C(=O)NCc1ccc(N2CCCC2=O)cc1	O=C(NC1CC1)C1CCCN1C(=O)NCc1ccc(N2CCCC2=O)cc1	AKOS034399712	['AKOS034399712', 'Z485635238', 'N2-cyclopropyl-N1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide', 'AKOS034399712', 'N2-cyclopropyl-N1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide', None]	370.200491	1.3306799999999996	both	enamdisc	pluskal_enamine_5010_G8_id
UOHLEXYRBZFBSM-UHFFFAOYSA-N	UOHLEXYRBZFBSM	CNc1nc(C)cc(C(=O)N2CCCCc3c2cccc3OC)n1	CNc1nc(C)cc(C(=O)N2CCCCc3c2cccc3OC)n1	Z2194615994	['Z2194615994', '4-(6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-N,6-dimethylpyrimidin-2-amine', 'Z2194615994', '4-(6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-N,6-dimethylpyrimidin-2-amine', None]	326.174276	1.4306599999999996	positive	enamdisc	pluskal_enamine_5010_G8_id
IWJBBSXWVTUNGT-UHFFFAOYSA-N	IWJBBSXWVTUNGT	NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1	NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1	Z1691985004	['Z1691985004', '2-[4-({[3-hydroxy-1-(oxan-4-yl)propyl]carbamoyl}amino)phenoxy]benzamide', 'Z1691985004', '2-[4-({[3-hydroxy-1-(oxan-4-yl)propyl]carbamoyl}amino)phenoxy]benzamide', None]	413.195071	1.51676	both	enamdisc	pluskal_enamine_5010_G8_id
ZENWEJRYCIYXTC-UHFFFAOYSA-N	ZENWEJRYCIYXTC	CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1	CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1	Z999955604	['Z999955604', '2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[2-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one', 'Z999955604', '2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[2-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one', None]	337.19026	2.5377600000000005	both	enamdisc	pluskal_enamine_5010_G8_id
TXSVQFHFTFQXBZ-UHFFFAOYSA-N	TXSVQFHFTFQXBZ	CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1	CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1	N-[1-(3-ethylpyridin-4-yl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide	['N-[1-(3-ethylpyridin-4-yl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide']	272.163711	1.95808	positive	enamdisc	pluskal_enamine_5010_G8_id
MFFYVNIKPQTOKT-UHFFFAOYSA-N	MFFYVNIKPQTOKT	Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1	Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1	Z2010794498	['Z2010794498', '7-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-3,9-dioxa-7-azabicyclo[3.3.1]nonane', 'Z2010794498', '7-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-3,9-dioxa-7-azabicyclo[3.3.1]nonane', None]	298.142976	0.6356799999999996	positive	enamdisc	pluskal_enamine_5010_G9_id
OCCDBXFCVKERLU-UHFFFAOYSA-N	OCCDBXFCVKERLU	CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O	CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O	Z1182560708	['Z1182560708', '3-ethyl-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide', 'Z1182560708', '3-ethyl-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide', None]	413.24269	2.26685	both	enamdisc	pluskal_enamine_5010_G9_id
IFTOLRRFUGLGRH-UHFFFAOYSA-N	IFTOLRRFUGLGRH	CC1CCCC(NC(=O)CN2CCN(CCC3CCOC3)CC2)C1	CC1CCCC(NC(=O)CN2CCN(CCC3CCOC3)CC2)C1	Z1783454190	['Z1783454190', 'N-(3-methylcyclohexyl)-2-{4-[2-(oxolan-3-yl)ethyl]piperazin-1-yl}acetamide', 'Z1783454190', 'N-(3-methylcyclohexyl)-2-{4-[2-(oxolan-3-yl)ethyl]piperazin-1-yl}acetamide', None]	337.272927	1.7255	positive	enamdisc	pluskal_enamine_5010_G9_id
UFTBJXKVKHZCQU-UHFFFAOYSA-N	UFTBJXKVKHZCQU	O=C(NC(CO)CN1CCCCC1)c1cc(F)cc(Cl)c1	O=C(NC(CO)CN1CCCCC1)c1cc(F)cc(Cl)c1	AKOS033811945	['AKOS033811945', 'Z2233264215', '3-chloro-5-fluoro-N-(1-hydroxy-3-piperidin-1-ylpropan-2-yl)benzamide', '3-chloro-5-fluoro-N-[1-hydroxy-3-(piperidin-1-yl)propan-2-yl]benzamide', 'AKOS033811945', '3-chloro-5-fluoro-N-[1-hydroxy-3-(piperidin-1-yl)propan-2-yl]benzamide', None]	314.119734	2.000989999999999	both	enamdisc	pluskal_enamine_5010_G9_id
INFMELVLAVRPAQ-UHFFFAOYSA-N	INFMELVLAVRPAQ	CCOC(=O)C1CCC(NC(=O)N2CCC(c3cn(C)nc3)C2)CC1	CCOC(=O)C1CCC(NC(=O)N2CCC(c3cn(C)nc3)C2)CC1	Z1219320179	['Z1219320179', 'Z3693140459', 'Ethyl 4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate', 'ethyl 4-{[3-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]amino}cyclohexane-1-carboxylate', 'Z1219320179', 'ethyl 4-{[3-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]amino}cyclohexane-1-carboxylate', None]	348.216141	1.98619	positive	enamdisc	pluskal_enamine_5010_G9_id
HWKYWKVCNYEWQN-UHFFFAOYSA-N	HWKYWKVCNYEWQN	O=C(CN1CCN(Cc2nc(-c3ccccn3)no2)CC1)N1CCCCC1	O=C(CN1CCN(Cc2nc(-c3ccccn3)no2)CC1)N1CCCCC1	AKOS034495397	['AKOS034495397', 'Z641482572', '1-(piperidin-1-yl)-2-(4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-one', 'AKOS034495397', '1-(piperidin-1-yl)-2-(4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-one', None]	370.211724	0.8269700000000004	positive	enamdisc	pluskal_enamine_5010_G9_id
SRAIDDPEFUQXCG-UHFFFAOYSA-N	SRAIDDPEFUQXCG	CCC(C(=O)O)N(C)C(=O)c1cc(F)c(Cl)cc1	CCC(C(=O)O)N(C)C(=O)c1cc(F)c(Cl)cc1	Z1947385026	['Z1947385026', '2-[1-(4-chloro-3-fluorophenyl)-N-methylformamido]butanoic acid', 'Z1947385026', '2-[1-(4-chloro-3-fluorophenyl)-N-methylformamido]butanoic acid', None]	273.056799	2.3595900000000007	both	enamdisc	pluskal_enamine_5010_G9_id
LUIQOYYXYHLVEK-UHFFFAOYSA-N	LUIQOYYXYHLVEK	O=S(=O)(NCc1nnccc1)c1ccccc1Br	O=S(=O)(NCc1nnccc1)c1ccccc1Br	Z1883825355	['Z1883825355', '2-bromo-N-[(pyridazin-3-yl)methyl]benzene-1-sulfonamide', 'Z1883825355', '2-bromo-N-[(pyridazin-3-yl)methyl]benzene-1-sulfonamide', None]	326.96771	1.5548799999999996	positive	enamdisc	pluskal_enamine_5010_G9_id
RRKOKAWTGHBFAF-UHFFFAOYSA-N	RRKOKAWTGHBFAF	Cc1nn(C)c(C)c1CC(C)c1nc(-c2nccnc2)no1	Cc1nn(C)c(C)c1CC(C)c1nc(-c2nccnc2)no1	Z1373685638	['Z1373685638', '2-{5-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyrazine', 'Z1373685638', '2-{5-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)propan-2-yl]-1,2,4-oxadiazol-3-yl}pyrazine', None]	298.154209	1.62428	positive	enamdisc	pluskal_enamine_5010_G10_id
CGQOOWTYMMNKKE-UHFFFAOYSA-N	CGQOOWTYMMNKKE	CN(C)C(CNC(=O)NCc1cnc(-n2ccnc2)cc1)C1CCCCC1	CN(C)C(CNC(=O)NCc1cnc(-n2ccnc2)cc1)C1CCCCC1	Z494157626	['Z494157626', '1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}urea', 'Z494157626', '1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-{[6-(1H-imidazol-1-yl)pyridin-3-yl]methyl}urea', None]	370.24811	2.33228	both	enamdisc	pluskal_enamine_5010_G10_id
XHFUDFWEJYQGQT-UHFFFAOYSA-N	XHFUDFWEJYQGQT	CNC(=O)NCC(=O)NCC1CCN(CC(O)c2ccccc2)CC1	CNC(=O)NCC(=O)NCC1CCN(CC(O)c2ccccc2)CC1	N-{[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl}-2-[(methylcarbamoyl)amino]acetamide	['N-{[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl}-2-[(methylcarbamoyl)amino]acetamide']	348.216141	0.4224900000000009	both	enamdisc	pluskal_enamine_5010_G10_id
KDHFBTNHBPBOFX-UHFFFAOYSA-N	KDHFBTNHBPBOFX	COc1cc(Br)cc(C(=O)NCCn2cnnc2C)c1	COc1cc(Br)cc(C(=O)NCCn2cnnc2C)c1	Z2954972235	['Z2954972235', '3-bromo-5-methoxy-N-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]benzamide', 'Z2954972235', '3-bromo-5-methoxy-N-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]benzamide', None]	338.037838	1.21579	both	enamdisc	pluskal_enamine_5010_G10_id
NVVHXXQOCQRBMU-UHFFFAOYSA-N	NVVHXXQOCQRBMU	CCOc1ccc(C2(CNC(=O)c3c(C)n(C(C)(C)C)nc3C)CCOCC2)cc1	CCOc1ccc(C2(CNC(=O)c3c(C)n(C(C)(C)C)nc3C)CCOCC2)cc1	Z812422410	['Z812422410', '1-tert-butyl-N-{[4-(4-ethoxyphenyl)oxan-4-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide', 'Z812422410', '1-tert-butyl-N-{[4-(4-ethoxyphenyl)oxan-4-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide', None]	413.267842	3.450590000000002	positive	enamdisc	pluskal_enamine_5010_G10_id
JRIUQCIGHNRFQL-UHFFFAOYSA-N	JRIUQCIGHNRFQL	Cc1c(C(=O)NCCn2ncnn2)cc(F)cc1Br	Cc1c(C(=O)NCCn2ncnn2)cc(F)cc1Br	3-bromo-5-fluoro-2-methyl-N-[2-(2H-1,2,3,4-tetrazol-2-yl)ethyl]benzamide	['3-bromo-5-fluoro-2-methyl-N-[2-(2H-1,2,3,4-tetrazol-2-yl)ethyl]benzamide']	327.0131	1.2036999999999998	negative	enamdisc	pluskal_enamine_5010_G10_id
FVGWHAMUXQODBH-UHFFFAOYSA-N	FVGWHAMUXQODBH	Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1	Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1	AKOS009849299	['AKOS009849299', 'Z445158580', '2-[cyclopropylmethyl-(1-methylpyrazol-4-yl)sulfonylamino]acetic acid', '2-[N-(cyclopropylmethyl)-1-methyl-1H-pyrazole-4-sulfonamido]acetic acid', 'AKOS009849299', '2-[N-(cyclopropylmethyl)-1-methyl-1H-pyrazole-4-sulfonamido]acetic acid', None]	273.078327	-0.2026100000000001	negative	enamdisc	pluskal_enamine_5010_G10_id
FWHFHKCLIFQDCU-UHFFFAOYSA-N	FWHFHKCLIFQDCU	CCCN(Cc1nc(C(=O)O)co1)C1CCc2ccccc2C1	CCCN(Cc1nc(C(=O)O)co1)C1CCc2ccccc2C1	AKOS033926229	['AKOS033926229', 'Z2482932243', '2-[[Propyl(1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid', '2-{[propyl(1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl}-1,3-oxazole-4-carboxylic acid', 'AKOS033926229', '2-{[propyl(1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl}-1,3-oxazole-4-carboxylic acid', None]	314.163043	2.9234600000000013	positive	enamdisc	pluskal_enamine_5010_G10_id
FSWDFUJEGYSHKQ-UHFFFAOYSA-N	FSWDFUJEGYSHKQ	O=C(c1cocc1)N1CCOc2ccccc2C1CO	O=C(c1cocc1)N1CCOc2ccccc2C1CO	Z2963773785	['Z2963773785', '[4-(furan-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-yl]methanol', 'Z2963773785', '[4-(furan-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-yl]methanol', None]	273.100108	1.27597	positive	enamdisc	pluskal_enamine_5010_G11_id
KHGDAZDVZKAZGC-UHFFFAOYSA-N	KHGDAZDVZKAZGC	O=C(c1ccc(Cn2ccnn2)o1)N1CCC2(CCCC2)CC1	O=C(c1ccc(Cn2ccnn2)o1)N1CCC2(CCCC2)CC1	AKOS034091748	['AKOS034091748', 'Z2955117210', '8-Azaspiro[4.5]decan-8-yl-[5-(triazol-1-ylmethyl)furan-2-yl]methanone', '8-{5-[(1H-1,2,3-triazol-1-yl)methyl]furan-2-carbonyl}-8-azaspiro[4.5]decane', 'AKOS034091748', '8-{5-[(1H-1,2,3-triazol-1-yl)methyl]furan-2-carbonyl}-8-azaspiro[4.5]decane', None]	314.174276	2.6063800000000006	positive	enamdisc	pluskal_enamine_5010_G11_id
XDDHZVARZNDGKS-UHFFFAOYSA-N	XDDHZVARZNDGKS	Cc1cc(S(=O)(=O)N(C)C2CCCc3c2sc(C)n3)c(Br)cc1	Cc1cc(S(=O)(=O)N(C)C2CCCc3c2sc(C)n3)c(Br)cc1	2-bromo-N,5-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)benzene-1-sulfonamide	['2-bromo-N,5-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)benzene-1-sulfonamide']	414.007132	3.893690000000003	positive	enamdisc	pluskal_enamine_5010_G11_id
POHVYDUCNFXRKX-UHFFFAOYSA-N	POHVYDUCNFXRKX	O=C(c1cc(F)c(Cl)cc1F)N1CCCCC1c1nocn1	O=C(c1cc(F)c(Cl)cc1F)N1CCCCC1c1nocn1	AKOS033418856	['AKOS033418856', 'Z1547433463', '1-(4-chloro-2,5-difluorobenzoyl)-2-(1,2,4-oxadiazol-3-yl)piperidine', 'AKOS033418856', '1-(4-chloro-2,5-difluorobenzoyl)-2-(1,2,4-oxadiazol-3-yl)piperidine', None]	327.058611	3.259180000000001	positive	enamdisc	pluskal_enamine_5010_G11_id
MLUPZFXPTKXJIY-UHFFFAOYSA-N	MLUPZFXPTKXJIY	O=C(CC1CCC2CC12)NS(=O)(=O)c1c(Cl)cc2OCCOc2c1	O=C(CC1CCC2CC12)NS(=O)(=O)c1c(Cl)cc2OCCOc2c1	AKOS033852179	['AKOS033852179', 'Z2287949164', '2-{bicyclo[3.1.0]hexan-2-yl}-N-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]acetamide', 'AKOS033852179', '2-{bicyclo[3.1.0]hexan-2-yl}-N-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]acetamide', None]	371.059421	1.31947	negative	enamdisc	pluskal_enamine_5010_G11_id
DQASYMPKIUNPPO-UHFFFAOYSA-N	DQASYMPKIUNPPO	CCn1nc(C)c(S(=O)(=O)N2CCc3c2ccc(C(=O)O)c3)c1C	CCn1nc(C)c(S(=O)(=O)N2CCc3c2ccc(C(=O)O)c3)c1C	1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3-dihydro-1H-indole-5-carboxylic acid	['1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3-dihydro-1H-indole-5-carboxylic acid']	349.109627	1.26198	both	enamdisc	pluskal_enamine_5010_G11_id
DYLZNUYFCJFXDB-UHFFFAOYSA-N	DYLZNUYFCJFXDB	Cn1nccc1CN1CCN(C(=O)Cc2ccccc2)CC1	Cn1nccc1CN1CCN(C(=O)Cc2ccccc2)CC1	AKOS033429983	['AKOS033429983', 'Z1562966398', '1-{4-[(1-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}-2-phenylethan-1-one', 'AKOS033429983', '1-{4-[(1-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}-2-phenylethan-1-one', None]	298.179361	1.1975799999999994	positive	enamdisc	pluskal_enamine_5010_G11_id
SIDLZMFKFDGQCD-UHFFFAOYSA-N	SIDLZMFKFDGQCD	FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1	FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1	Z1686420628	['Z1686420628', '2-(2,2-difluoroethoxy)-3-{5-[2-(1,3-thiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine', 'Z1686420628', '2-(2,2-difluoroethoxy)-3-{5-[2-(1,3-thiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine', None]	338.064903	2.06535	positive	enamdisc	pluskal_enamine_5010_G11_id
UGNGTZZYFNIAHF-UHFFFAOYSA-N	UGNGTZZYFNIAHF	Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21	Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21	1707375-82-3	"['1707375-82-3'
 '1-(1-Methyl-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid'
 '1-(1-Methyl-1H-indazole-3-carbonyl)-pyrrolidine-3-carboxylic acid'
 'AKOS027457213' 'Z1827224014'
 '1-(1-methylindazole-3-carbonyl)pyrrolidine-3-carboxylic acid']"	273.111341	0.6368699999999996	both	enamdisc	pluskal_enamine_5010_G12_id
SMALDVZQFBVHQY-STQMWFEESA-N	SMALDVZQFBVHQY	O=C(c1cc(F)c(Oc2ccccc2)c(F)c1)N1CC(O)CC1CO	O=C(c1cc(F)c(Oc2ccccc2)c(F)c1)N1C[C@@H](O)C[C@H]1CO	Z2958564411	['Z2958564411', '(3S,5S)-1-(3,5-difluoro-4-phenoxybenzoyl)-5-(hydroxymethyl)pyrrolidin-3-ol', 'Z2958564411', '(3S,5S)-1-(3,5-difluoro-4-phenoxybenzoyl)-5-(hydroxymethyl)pyrrolidin-3-ol', None]	349.112564	1.34527	both	enamdisc	pluskal_enamine_5010_G12_id
WNMNEQJHGYPBIW-UHFFFAOYSA-N	WNMNEQJHGYPBIW	Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1	Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1	Z2039513727	['Z2039513727', '4-{[1-(carbamoylmethyl)-1H-pyrazol-4-yl]sulfamoyl}-2-methylbenzoic acid', 'Z2039513727', '4-{[1-(carbamoylmethyl)-1H-pyrazol-4-yl]sulfamoyl}-2-methylbenzoic acid', None]	338.068491	-0.42222	both	enamdisc	pluskal_enamine_5010_G12_id
SBHBDTCPZZDTON-UHFFFAOYSA-N	SBHBDTCPZZDTON	Cc1noc2c1c(C(=O)NCc1ccccc1Cn1cncn1)cc(-c1ccco1)n2	Cc1noc2c1c(C(=O)NCc1ccccc1Cn1cncn1)cc(-c1ccco1)n2	6-(furan-2-yl)-3-methyl-N-({2-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide	['6-(furan-2-yl)-3-methyl-N-({2-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide']	414.144038	2.33374	both	enamdisc	pluskal_enamine_5010_G12_id
STQSCPKEDPZICH-UHFFFAOYSA-N	STQSCPKEDPZICH	CCc1cc(C(=O)N2CCC(Cc3cn(C)nc3)C2)cc(=O)[nH]1	CCc1cc(C(=O)N2CCC(Cc3cn(C)nc3)C2)cc(=O)[nH]1	Z1616505004	['Z1616505004', '6-ethyl-4-{3-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one', 'Z1616505004', '6-ethyl-4-{3-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one', None]	314.174276	2.11136	positive	enamdisc	pluskal_enamine_5010_G12_id
OMSGUOKNVHLTPC-UHFFFAOYSA-N	OMSGUOKNVHLTPC	Cc1nc(N2CCC(C(=O)N3CCCC3)CC2)c(C#N)cc1	Cc1nc(N2CCC(C(=O)N3CCCC3)CC2)c(C#N)cc1	Z1554555429	['Z1554555429', '6-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile', 'Z1554555429', '6-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile', None]	298.179361	1.6104699999999996	positive	enamdisc	pluskal_enamine_5010_G12_id
QLESPZIBLXJTBI-UHFFFAOYSA-N	QLESPZIBLXJTBI	O=C(NC1COc2c1c(F)cc(F)c2)c1c(COc2ccccc2)cco1	O=C(NC1COc2c1c(F)cc(F)c2)c1c(COc2ccccc2)cco1	Z1654118834	['Z1654118834', 'N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-3-(phenoxymethyl)furan-2-carboxamide', 'Z1654118834', 'N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-3-(phenoxymethyl)furan-2-carboxamide', None]	371.096914	2.911350000000001	positive	enamdisc	pluskal_enamine_5010_G12_id
GIPXFJUDLDEZMG-UHFFFAOYSA-N	GIPXFJUDLDEZMG	O=C(c1c2c(=O)[nH]cnc2n[nH]1)N(Cc1ccccc1F)C1CC1	O=C(c1c2c(=O)[nH]cnc2n[nH]1)N(Cc1ccccc1F)C1CC1	Z3216005281	['Z3216005281', 'N-cyclopropyl-N-[(2-fluorophenyl)methyl]-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidine-3-carboxamide', 'Z3216005281', 'N-cyclopropyl-N-[(2-fluorophenyl)methyl]-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidine-3-carboxamide', None]	327.113153	1.95215	both	enamdisc	pluskal_enamine_5010_G12_id
SPINTMNNDFCYLU-UHFFFAOYSA-N	SPINTMNNDFCYLU	Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1	Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1	Z2014021741	['Z2014021741', 'N-[4-(2,4-difluorophenyl)oxan-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide', 'N-[4-(2,4-difluorophenyl)oxan-4-yl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', 'Z2014021741', 'N-[4-(2,4-difluorophenyl)oxan-4-yl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide', None]	349.160183	2.532000000000001	positive	enamdisc	pluskal_enamine_5010_G13_id
MGPDJKUSUCYORM-UHFFFAOYSA-N	MGPDJKUSUCYORM	Cc1cc(C(=O)N2CCN(C)C(Cc3ccccc3)C2)n[nH]1	Cc1cc(C(=O)N2CCN(C)C(Cc3ccccc3)C2)n[nH]1	Z2080043747	['Z2080043747', '2-benzyl-1-methyl-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazine', 'Z2080043747', '2-benzyl-1-methyl-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazine', None]	298.179361	1.5528899999999997	positive	enamdisc	pluskal_enamine_5010_G13_id
ALJPVBMCPPDZFW-UHFFFAOYSA-N	ALJPVBMCPPDZFW	Cc1noc2ncnc(N3CCC4(CNC(=O)C4)C3)c12	Cc1noc2ncnc(N3CCC4(CNC(=O)C4)C3)c12	Z2000083466	['Z2000083466', '7-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonan-3-one', 'Z2000083466', '7-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonan-3-one', None]	273.122575	-0.2211200000000002	positive	enamdisc	pluskal_enamine_5010_G13_id
SQQMPGGIHNEFGJ-UHFFFAOYSA-N	SQQMPGGIHNEFGJ	O=C(c1cc(F)ccc1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	O=C(c1cc(F)ccc1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	AKOS033186531	['AKOS033186531', 'Z1239742166', '4-{6-[4-(3-fluorobenzoyl)-1-piperazinyl]-4-pyrimidinyl}morpholine', '4-{6-[4-(3-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl}morpholine', 'AKOS033186531', '4-{6-[4-(3-fluorobenzoyl)piperazin-1-yl]pyrimidin-4-yl}morpholine', None]	371.175753	0.59877	positive	enamdisc	pluskal_enamine_5010_G13_id
OTLSOGNHUCYMRC-UHFFFAOYSA-N	OTLSOGNHUCYMRC	O=C(O)c1cnc(C(=O)NC(CC(F)(F)F)c2ccccc2)cc1	O=C(O)c1cnc(C(=O)NC(CC(F)(F)F)c2ccccc2)cc1	Z739632338	['Z739632338', '6-[(3,3,3-trifluoro-1-phenylpropyl)carbamoyl]pyridine-3-carboxylic acid', 'Z739632338', '6-[(3,3,3-trifluoro-1-phenylpropyl)carbamoyl]pyridine-3-carboxylic acid', None]	338.087827	3.0391700000000013	both	enamdisc	pluskal_enamine_5010_G13_id
OOZVCYOCHRTJGI-UHFFFAOYSA-N	OOZVCYOCHRTJGI	COC1(C(=O)O)CCN(S(=O)(=O)Cc2c(C)cccc2C)C1	COC1(C(=O)O)CCN(S(=O)(=O)Cc2c(C)cccc2C)C1	Z2721513240	['Z2721513240', '1-[(2,6-dimethylphenyl)methanesulfonyl]-3-methoxypyrrolidine-3-carboxylic acid', 'Z2721513240', '1-[(2,6-dimethylphenyl)methanesulfonyl]-3-methoxypyrrolidine-3-carboxylic acid', None]	327.114044	1.14461	negative	enamdisc	pluskal_enamine_5010_G13_id
LDPYGJNHABCICP-UHFFFAOYSA-N	LDPYGJNHABCICP	CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1	CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1	1-tert-butyl-4-[6-(1H-1,2,4-triazol-3-yl)pyridine-3-carbonyl]piperazine	['1-tert-butyl-4-[6-(1H-1,2,4-triazol-3-yl)pyridine-3-carbonyl]piperazine']	314.185509	0.9882699999999998	positive	enamdisc	pluskal_enamine_5010_G13_id
DNJAPTNQHIZLTC-UHFFFAOYSA-N	DNJAPTNQHIZLTC	COCC1(O)CCN(C(=O)c2c(NC(=O)c3cc4c(cc3)CCC4)scc2)CC1	COCC1(O)CCN(C(=O)c2c(NC(=O)c3cc4c(cc3)CCC4)scc2)CC1	Z1531381759	['Z1531381759', 'N-{3-[4-hydroxy-4-(methoxymethyl)piperidine-1-carbonyl]thiophen-2-yl}-2,3-dihydro-1H-indene-5-carboxamide', 'Z1531381759', 'N-{3-[4-hydroxy-4-(methoxymethyl)piperidine-1-carbonyl]thiophen-2-yl}-2,3-dihydro-1H-indene-5-carboxamide', None]	414.161328	2.5031500000000007	both	enamdisc	pluskal_enamine_5010_G13_id
PEDHLUJBZVNUNX-UHFFFAOYSA-N	PEDHLUJBZVNUNX	CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1	CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1	Z1585491291	['Z1585491291', '4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide', 'Z1585491291', '4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxamide', None]	349.168479	0.8798599999999994	both	enamdisc	pluskal_enamine_5010_G14_id
BMYFXYVKHYFHHG-UHFFFAOYSA-N	BMYFXYVKHYFHHG	CC1(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)CCOC1	CC1(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)CCOC1	Z1705816506	['Z1705816506', '2-{4-[(3-methyloxolan-3-yl)sulfamoyl]phenoxy}acetic acid', 'Z1705816506', '2-{4-[(3-methyloxolan-3-yl)sulfamoyl]phenoxy}acetic acid', None]	315.077658	0.0368800000000006	negative	enamdisc	pluskal_enamine_5010_G14_id
KBFJPSQPKGYRHG-UHFFFAOYSA-N	KBFJPSQPKGYRHG	COc1ccccc1C(=O)NC(C)c1c(N2CCN(C)CC2)ccc(F)c1	COc1ccccc1C(=O)NC(C)c1c(N2CCN(C)CC2)ccc(F)c1	N-{1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl}-2-methoxybenzamide	['N-{1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl}-2-methoxybenzamide']	371.200905	2.1246599999999995	positive	enamdisc	pluskal_enamine_5010_G14_id
MXZXZBNTIUWFAQ-UHFFFAOYSA-N	MXZXZBNTIUWFAQ	Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1	Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1	Z1816710662	['Z1816710662', '4-[3-(5-methylfuran-2-yl)morpholine-4-carbonyl]-1,2-dihydroisoquinolin-1-one', 'Z1816710662', '4-[3-(5-methylfuran-2-yl)morpholine-4-carbonyl]-1,2-dihydroisoquinolin-1-one', None]	338.126657	2.950560000000001	both	enamdisc	pluskal_enamine_5010_G14_id
SODMNBKCNORICH-UHFFFAOYSA-N	SODMNBKCNORICH	Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1	Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1	1-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-3-({4'-methyl-[1,1'-biphenyl]-3-yl}methyl)urea	"[""1-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-3-({4'-methyl-[1,1'-biphenyl]-3-yl}methyl)urea""]"	414.169191	2.7892600000000014	both	enamdisc	pluskal_enamine_5010_G14_id
NTOCOGQIPJPXJJ-UHFFFAOYSA-N	NTOCOGQIPJPXJJ	Cc1nc(CN2CCC(c3ccc(O)cc3)CC2)no1	Cc1nc(CN2CCC(c3ccc(O)cc3)CC2)no1	Z646315356	['Z646315356', '4-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}phenol', 'Z646315356', '4-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}phenol', None]	273.147727	1.83668	positive	enamdisc	pluskal_enamine_5010_G14_id
CHOTWQMLJZNNKZ-UHFFFAOYSA-N	CHOTWQMLJZNNKZ	CCc1ccccc1S(=O)(=O)NC(CC1CCOC1)C(=O)O	CCc1ccccc1S(=O)(=O)NC(CC1CCOC1)C(=O)O	Z1839629450	['Z1839629450', '2-(2-ethylbenzenesulfonamido)-3-(oxolan-3-yl)propanoic acid', 'Z1839629450', '2-(2-ethylbenzenesulfonamido)-3-(oxolan-3-yl)propanoic acid', None]	327.114044	1.2443799999999998	both	enamdisc	pluskal_enamine_5010_G14_id
NKBGHSGNEWEJLJ-UHFFFAOYSA-N	NKBGHSGNEWEJLJ	O=C(O)c1cccc(CNS(=O)(=O)CC2CCCO2)c1	O=C(O)c1cccc(CNS(=O)(=O)CC2CCCO2)c1	AKOS012549940	['AKOS012549940', '3-[(oxolan-2-ylmethylsulfonylamino)methyl]benzoic acid', 'Z1104877179', '3-{[(oxolan-2-yl)methanesulfonamido]methyl}benzoic acid', 'AKOS012549940', '3-{[(oxolan-2-yl)methanesulfonamido]methyl}benzoic acid', None]	299.082744	0.8737799999999996	both	enamdisc	pluskal_enamine_5010_G14_id
UBSFIFQNPMNNNL-UHFFFAOYSA-N	UBSFIFQNPMNNNL	CCC1(Cn2cc(-c3csc(-c4ccccn4)n3)nn2)COC1	CCC1(Cn2cc(-c3csc(-c4ccccn4)n3)nn2)COC1	Z2864010816	['Z2864010816', '2-(4-{1-[(3-ethyloxetan-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,3-thiazol-2-yl)pyridine', 'Z2864010816', '2-(4-{1-[(3-ethyloxetan-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,3-thiazol-2-yl)pyridine', None]	327.115381	2.130159999999999	positive	enamdisc	pluskal_enamine_5010_G15_id
DTUBOWFNLPMVLJ-UHFFFAOYSA-N	DTUBOWFNLPMVLJ	Cc1c(C(=O)NCC2CCC(F)(F)CC2)cc(S(=O)(=O)N2CCCCC2)cc1	Cc1c(C(=O)NCC2CCC(F)(F)CC2)cc(S(=O)(=O)N2CCCCC2)cc1	Z2001594938	['Z2001594938', 'N-[(4,4-difluorocyclohexyl)methyl]-2-methyl-5-(piperidine-1-sulfonyl)benzamide', 'Z2001594938', 'N-[(4,4-difluorocyclohexyl)methyl]-2-methyl-5-(piperidine-1-sulfonyl)benzamide', None]	414.17887	3.5074900000000024	both	enamdisc	pluskal_enamine_5010_G15_id
SVGVHOQEOMNPIA-UHFFFAOYSA-N	SVGVHOQEOMNPIA	CC(CO)(CO)Cn1cnc2c1ncnc2N1CCCC(c2ccn[nH]2)C1	CC(CO)(CO)Cn1cnc2c1ncnc2N1CCCC(c2ccn[nH]2)C1	Z2760942083	['Z2760942083', '2-methyl-2-({6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-9H-purin-9-yl}methyl)propane-1,3-diol', 'Z2760942083', '2-methyl-2-({6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-9H-purin-9-yl}methyl)propane-1,3-diol', None]	371.206973	0.0605599999999988	both	enamdisc	pluskal_enamine_5010_G15_id
VQJVXEKOVXKODI-UHFFFAOYSA-N	VQJVXEKOVXKODI	Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(c2ccnn2C)CC1	Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(c2ccnn2C)CC1	AKOS033839337	['AKOS033839337', 'Z2269291155', '(2-Methyl-5-phenylpyrazol-3-yl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone', '4-(1-methyl-1H-pyrazol-5-yl)-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidine', 'AKOS033839337', '4-(1-methyl-1H-pyrazol-5-yl)-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidine', None]	349.19026	2.35096	positive	enamdisc	pluskal_enamine_5010_G15_id
QXJUGYHFVIFQFB-UHFFFAOYSA-N	QXJUGYHFVIFQFB	Cc1ccccc1C(C(=O)O)N(C)Cc1cn(C)nc1	Cc1ccccc1C(C(=O)O)N(C)Cc1cn(C)nc1	AKOS033925987	['AKOS033925987', 'Z2482853477', '2-[Methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-(2-methylphenyl)acetic acid', '2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-2-(2-methylphenyl)acetic acid', 'AKOS033925987', '2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-2-(2-methylphenyl)acetic acid', None]	273.147727	1.82209	both	enamdisc	pluskal_enamine_5010_G15_id
WYBMGIHJQUPDKK-UHFFFAOYSA-N	WYBMGIHJQUPDKK	Cc1nn(C2CN(C(=O)Cc3ccccc3C(F)(F)F)C2)c(C)n1	Cc1nn(C2CN(C(=O)Cc3ccccc3C(F)(F)F)C2)c(C)n1	Z2027199738	['Z2027199738', '1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)azetidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one', 'Z2027199738', '1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)azetidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one', None]	338.135446	2.3209	positive	enamdisc	pluskal_enamine_5010_G15_id
AKQGRHNKNRBUCL-UHFFFAOYSA-N	AKQGRHNKNRBUCL	Cc1n[nH]c(=O)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C	Cc1n[nH]c(=O)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C	AKOS026854494	['AKOS026854494', 'Z647304106', '4-{[1-(5,6-dimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-N-methylformamido]methyl}benzoic acid', 'AKOS026854494', '4-{[1-(5,6-dimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-N-methylformamido]methyl}benzoic acid', None]	315.121906	1.98348	both	enamdisc	pluskal_enamine_5010_G15_id
MXEMLYDRLWWUPE-UHFFFAOYSA-N	MXEMLYDRLWWUPE	Cc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ncn1	Cc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ncn1	2-benzyl-3-[(6-methylpyrimidin-4-yl)formamido]propanoic acid	['2-benzyl-3-[(6-methylpyrimidin-4-yl)formamido]propanoic acid']	299.126991	1.29419	both	enamdisc	pluskal_enamine_5010_G15_id
NPAAYGVXEVQOCK-UHFFFAOYSA-N	NPAAYGVXEVQOCK	COCCn1ccc(NC(=O)c2cc3c(cc2)n(C)c(=O)[nH]3)n1	COCCn1ccc(NC(=O)c2cc3c(cc2)n(C)c(=O)[nH]3)n1	AKOS032972036	['AKOS032972036', 'Z1001771158', 'N-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'AKOS032972036', 'N-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	315.133139	0.99795	both	enamdisc	pluskal_enamine_5010_G16_id
WWHFUZXJEPUYID-UHFFFAOYSA-N	WWHFUZXJEPUYID	COCc1nn2CC(Nc3nc4ccccc4o3)CCc2n1	COCc1nn2CC(Nc3nc4ccccc4o3)CCc2n1	AKOS033316549	['AKOS033316549', 'Z1408687543', 'N-[2-(methoxymethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,3-benzoxazol-2-amine', 'AKOS033316549', 'N-[2-(methoxymethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,3-benzoxazol-2-amine', None]	299.138225	1.07415	both	enamdisc	pluskal_enamine_5010_G16_id
RTIXKRYLBFOHQU-UHFFFAOYSA-N	RTIXKRYLBFOHQU	CS(=O)(=O)NC(=O)CCNC(=O)CCc1nc(-c2cscc2)no1	CS(=O)(=O)NC(=O)CCNC(=O)CCc1nc(-c2cscc2)no1	Z1915711301	['Z1915711301', 'N-methanesulfonyl-3-{3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]propanamido}propanamide', 'Z1915711301', 'N-methanesulfonyl-3-{3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]propanamido}propanamide', None]	372.056212	-0.1219299999999989	both	enamdisc	pluskal_enamine_5010_G16_id
LNKHSYFKDMKNKK-LIRRHRJNSA-N	LNKHSYFKDMKNKK	CCC(C)C(NC(C)=O)C(=O)N1CCC(c2noc(-c3ccccc3OC)n2)CC1	CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC(c2noc(-c3ccccc3OC)n2)CC1	Z2075334833	['Z2075334833', 'N-[(2S,3S)-1-{4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl}-3-methyl-1-oxopentan-2-yl]acetamide', 'Z2075334833', 'N-[(2S,3S)-1-{4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl}-3-methyl-1-oxopentan-2-yl]acetamide', None]	414.226705	2.1048599999999995	positive	enamdisc	pluskal_enamine_5010_G16_id
GGEVMACXHVXYJE-UHFFFAOYSA-N	GGEVMACXHVXYJE	O=C(Nc1cn(CC2CCCO2)nc1)c1cn(-c2ccccc2)nn1	O=C(Nc1cn(CC2CCCO2)nc1)c1cn(-c2ccccc2)nn1	AKOS034568561	['AKOS034568561', 'Z748568492', 'N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-phenyltriazole-4-carboxamide', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide', 'AKOS034568561', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide', None]	338.149124	1.2697699999999998	both	enamdisc	pluskal_enamine_5010_G16_id
KNCYTXOOANCQNQ-UHFFFAOYSA-N	KNCYTXOOANCQNQ	COc1cc(N2CCN(S(=O)(=O)C3CCOC3)CC2)ncc1	COc1cc(N2CCN(S(=O)(=O)C3CCOC3)CC2)ncc1	Z1228538639	['Z1228538639', '1-(4-methoxypyridin-2-yl)-4-(oxolane-3-sulfonyl)piperazine', 'Z1228538639', '1-(4-methoxypyridin-2-yl)-4-(oxolane-3-sulfonyl)piperazine', None]	327.125277	-0.5121199999999979	positive	enamdisc	pluskal_enamine_5010_G16_id
ZXBQRJXHIGMVPC-UHFFFAOYSA-N	ZXBQRJXHIGMVPC	Cc1c2cn[nH]c2cc(NC(=O)C2OC(C)CC2C)c1	Cc1c2cn[nH]c2cc(NC(=O)C2OC(C)CC2C)c1	3,5-dimethyl-N-(4-methyl-1H-indazol-6-yl)oxolane-2-carboxamide	['3,5-dimethyl-N-(4-methyl-1H-indazol-6-yl)oxolane-2-carboxamide']	273.147727	1.7595799999999997	positive	enamdisc	pluskal_enamine_5010_G16_id
LQBNEIDRNUJYFP-UHFFFAOYSA-N	LQBNEIDRNUJYFP	CCc1n[nH]c(=O)c(CNC(=O)N2CCCN(C(C)=O)CC2)c1CC	CCc1n[nH]c(=O)c(CNC(=O)N2CCCN(C(C)=O)CC2)c1CC	Z1513106641	['Z1513106641', '4-acetyl-N-[(5,6-diethyl-3-oxo-2,3-dihydropyridazin-4-yl)methyl]-1,4-diazepane-1-carboxamide', 'Z1513106641', '4-acetyl-N-[(5,6-diethyl-3-oxo-2,3-dihydropyridazin-4-yl)methyl]-1,4-diazepane-1-carboxamide', None]	349.21139	1.3942599999999994	positive	enamdisc	pluskal_enamine_5010_G16_id
LNTYMSAVNHWCBA-UHFFFAOYSA-N	LNTYMSAVNHWCBA	Cn1nccc1C(=O)Nc1ccc(C(=O)NCCC(N)=O)cc1	Cn1nccc1C(=O)Nc1ccc(C(=O)NCCC(N)=O)cc1	N-{4-[(2-carbamoylethyl)carbamoyl]phenyl}-1-methyl-1H-pyrazole-5-carboxamide	['N-{4-[(2-carbamoylethyl)carbamoyl]phenyl}-1-methyl-1H-pyrazole-5-carboxamide']	315.133139	-0.2124299999999994	both	enamdisc	pluskal_enamine_5010_G17_id
VYOAYDFVEDMTNV-UHFFFAOYSA-N	VYOAYDFVEDMTNV	CC1(C)CCC(C(=O)NC2(c3ncccn3)CCC2)C1	CC1(C)CCC(C(=O)NC2(c3ncccn3)CCC2)C1	Z2850588874	['Z2850588874', '3,3-dimethyl-N-(1-pyrimidin-2-ylcyclobutyl)cyclopentane-1-carboxamide', '3,3-dimethyl-N-[1-(pyrimidin-2-yl)cyclobutyl]cyclopentane-1-carboxamide', 'Z2850588874', '3,3-dimethyl-N-[1-(pyrimidin-2-yl)cyclobutyl]cyclopentane-1-carboxamide', None]	273.184112	2.743590000000001	positive	enamdisc	pluskal_enamine_5010_G17_id
WHWDKADPAFFHIK-HNNXBMFYSA-N	WHWDKADPAFFHIK	CC(C)(C)n1cc(NC(=O)N2CCCC(CN3CCOCC3)C2)cn1	CC(C)(C)n1cc(NC(=O)N2CCC[C@@H](CN3CCOCC3)C2)cn1	Z2003710684	['Z2003710684', '(3S)-N-(1-tert-butyl-1H-pyrazol-4-yl)-3-[(morpholin-4-yl)methyl]piperidine-1-carboxamide', 'Z2003710684', '(3S)-N-(1-tert-butyl-1H-pyrazol-4-yl)-3-[(morpholin-4-yl)methyl]piperidine-1-carboxamide', None]	349.247775	1.83359	positive	enamdisc	pluskal_enamine_5010_G17_id
LDFVMXLAJFNAOP-IBGZPJMESA-N	LDFVMXLAJFNAOP	O=C(C(O)Cc1ccccc1)N1CCC(c2ccc(F)cc2)CC1	O=C([C@@H](O)Cc1ccccc1)N1CCC(c2ccc(F)cc2)CC1	AKOS034803797	"['AKOS034803797' 'Z1952409197'
 '(2S)-1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxy-3-phenylpropan-1-one']"	327.163457	3.0258800000000017	positive	enamdisc	pluskal_enamine_5010_G17_id
SCUFHAQYGFYMBA-UHFFFAOYSA-N	SCUFHAQYGFYMBA	COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2	COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2	Z2351725570	['Z2351725570', '5-{[1-(2-methoxyethyl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridin-5-yl]sulfonyl}thiophene-3-carboxylic acid', 'Z2351725570', '5-{[1-(2-methoxyethyl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridin-5-yl]sulfonyl}thiophene-3-carboxylic acid', None]	372.056212	0.1590600000000003	both	enamdisc	pluskal_enamine_5010_G17_id
LQRLSNGPQQRRNK-UHFFFAOYSA-N	LQRLSNGPQQRRNK	Nc1c2ncn(CCC(=O)NC3COc4ccccc4C3)c2ncn1	Nc1c2ncn(CCC(=O)NC3COc4ccccc4C3)c2ncn1	3-(6-amino-9H-purin-9-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-yl)propanamide	['3-(6-amino-9H-purin-9-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-yl)propanamide']	338.149124	-0.4076499999999994	both	enamdisc	pluskal_enamine_5010_G17_id
HHSSEANWDHGXCK-UHFFFAOYSA-N	HHSSEANWDHGXCK	COc1c(C)ccc(C2(C(=O)Nc3c[nH]nc3)CCCC2)c1	COc1c(C)ccc(C2(C(=O)Nc3c[nH]nc3)CCCC2)c1	AKOS033117585	['AKOS033117585', 'Z1155406854', '1-(3-methoxy-4-methylphenyl)-N-(1H-pyrazol-4-yl)cyclopentane-1-carboxamide', 'AKOS033117585', '1-(3-methoxy-4-methylphenyl)-N-(1H-pyrazol-4-yl)cyclopentane-1-carboxamide', None]	299.163377	2.22478	positive	enamdisc	pluskal_enamine_5010_G17_id
XQBILKWLCKQQCR-UHFFFAOYSA-N	XQBILKWLCKQQCR	Cc1c(C)cc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1	Cc1c(C)cc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1	Z2227995075	['Z2227995075', '5-(4-{4-[(3,4-dimethylphenyl)methyl]piperidine-1-carbonyl}phenyl)-5-methylimidazolidine-2,4-dione', 'Z2227995075', '5-(4-{4-[(3,4-dimethylphenyl)methyl]piperidine-1-carbonyl}phenyl)-5-methylimidazolidine-2,4-dione', None]	419.220892	3.179390000000001	both	enamdisc	pluskal_enamine_5010_G17_id
QNBWLPDWYAXGNU-UHFFFAOYSA-N	QNBWLPDWYAXGNU	CCC1CN(C(=O)c2n[nH]c(Cc3ccccc3)c2)CCO1	CCC1CN(C(=O)c2n[nH]c(Cc3ccccc3)c2)CCO1	Z2032427066	['Z2032427066', '4-(3-benzyl-1H-pyrazole-5-carbonyl)-2-ethylmorpholine', 'Z2032427066', '4-(3-benzyl-1H-pyrazole-5-carbonyl)-2-ethylmorpholine', None]	299.163377	2.08737	both	enamdisc	pluskal_enamine_5010_G18_id
HOLHABRPTSWSSV-UHFFFAOYSA-N	HOLHABRPTSWSSV	Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1	Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1	AKOS034620675	"['AKOS034620675' 'Z828892236'
 'N-(2-hydroxy-4-methylphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide']"	338.163043	1.9203799999999995	both	enamdisc	pluskal_enamine_5010_G18_id
QDYFKNCHOHSYGE-UHFFFAOYSA-N	QDYFKNCHOHSYGE	O=C(O)CN1CCC(NS(=O)(=O)c2cc(Cl)cc(F)c2)CC1	O=C(O)CN1CCC(NS(=O)(=O)c2cc(Cl)cc(F)c2)CC1	AKOS033574162	['AKOS033574162', 'Z1738583898', '2-[4-[(3-Chloro-5-fluorophenyl)sulfonylamino]piperidin-1-yl]acetic acid', '2-[4-(3-chloro-5-fluorobenzenesulfonamido)piperidin-1-yl]acetic acid', 'AKOS033574162', '2-[4-(3-chloro-5-fluorobenzenesulfonamido)piperidin-1-yl]acetic acid', None]	350.050334	1.1983900000000005	both	enamdisc	pluskal_enamine_5010_G18_id
TZDSJGDNSIQANF-UHFFFAOYSA-N	TZDSJGDNSIQANF	Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1	Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1	Z1870893903	['Z1870893903', '4-(5-methyl-1,3-thiazol-2-yl)-1-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonyl]piperidine', 'Z1870893903', '4-(5-methyl-1,3-thiazol-2-yl)-1-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonyl]piperidine', None]	372.123167	3.319700000000002	positive	enamdisc	pluskal_enamine_5010_G18_id
SZSQDDBKVXXBNP-UHFFFAOYSA-N	SZSQDDBKVXXBNP	Cn1nccc1C12CCC(C1)C2C(=O)NCCc1c[nH]c(=O)nc1	Cn1nccc1C12CCC(C1)C2C(=O)NCCc1c[nH]c(=O)nc1	Z3416212412	['Z3416212412', 'N-[2-(2-hydroxypyrimidin-5-yl)ethyl]-1-(1-methyl-1H-pyrazol-5-yl)bicyclo[2.1.1]hexane-5-carboxamide', 'Z3416212412', 'N-[2-(2-hydroxypyrimidin-5-yl)ethyl]-1-(1-methyl-1H-pyrazol-5-yl)bicyclo[2.1.1]hexane-5-carboxamide', None]	327.169525	1.3204699999999996	both	enamdisc	pluskal_enamine_5010_G18_id
KDISTJOLVDOOGB-UHFFFAOYSA-N	KDISTJOLVDOOGB	O=C1CC(NC(=O)C2(c3c(F)cc(F)cc3)CCCC2)CN1CCN1CCOCC1	O=C1CC(NC(=O)C2(c3c(F)cc(F)cc3)CCCC2)CN1CCN1CCOCC1	Z1536893807	['Z1536893807', '1-(2,4-difluorophenyl)-N-{1-[2-(morpholin-4-yl)ethyl]-5-oxopyrrolidin-3-yl}cyclopentane-1-carboxamide', 'Z1536893807', '1-(2,4-difluorophenyl)-N-{1-[2-(morpholin-4-yl)ethyl]-5-oxopyrrolidin-3-yl}cyclopentane-1-carboxamide', None]	421.217698	1.7711899999999998	both	enamdisc	pluskal_enamine_5010_G18_id
JMXUWSGYUCXVEL-UHFFFAOYSA-N	JMXUWSGYUCXVEL	OC1(CCNc2c(Cl)cncc2F)CCOCC1	OC1(CCNc2c(Cl)cncc2F)CCOCC1	Z3392302872	['Z3392302872', '4-{2-[(3-chloro-5-fluoropyridin-4-yl)amino]ethyl}oxan-4-ol', 'Z3392302872', '4-{2-[(3-chloro-5-fluoropyridin-4-yl)amino]ethyl}oxan-4-ol', None]	274.088434	1.83699	both	enamdisc	pluskal_enamine_5010_G18_id
XMYWIFWMEKKOPT-UHFFFAOYSA-N	XMYWIFWMEKKOPT	Cc1c(CNC(=O)N2CCCN(S(C)(=O)=O)CC2)cn[nH]1	Cc1c(CNC(=O)N2CCCN(S(C)(=O)=O)CC2)cn[nH]1	Z535918986	['Z535918986', '4-methanesulfonyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane-1-carboxamide', 'Z535918986', '4-methanesulfonyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane-1-carboxamide', None]	315.136511	-0.2143999999999987	both	enamdisc	pluskal_enamine_5010_G18_id
HZCSFYMMJQYJRS-UHFFFAOYSA-N	HZCSFYMMJQYJRS	Cn1ccc(NC(=O)NC2CCN(CCc3ccccc3)CC2)n1	Cn1ccc(NC(=O)NC2CCN(CCc3ccccc3)CC2)n1	AKOS033109697	['AKOS033109697', 'Z1147362497', '3-(1-methyl-1H-pyrazol-3-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]urea', 'AKOS033109697', '3-(1-methyl-1H-pyrazol-3-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]urea', None]	327.20591	1.8133799999999989	positive	enamdisc	pluskal_enamine_5010_G19_id
UKONMOATWQPXBR-UHFFFAOYSA-N	UKONMOATWQPXBR	O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1	O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1	Z2056130183	['Z2056130183', '2-(oxolan-2-yl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide', 'Z2056130183', '2-(oxolan-2-yl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide', None]	350.102431	2.38288	both	enamdisc	pluskal_enamine_5010_G19_id
SBWVUEOOMGEANG-UHFFFAOYSA-N	SBWVUEOOMGEANG	C=CCN(C(=O)c1csc(-c2cnc[nH]2)n1)C1CC1	C=CCN(C(=O)c1csc(-c2cnc[nH]2)n1)C1CC1	Z3063545471	['Z3063545471', 'N-cyclopropyl-2-(1H-imidazol-5-yl)-N-(prop-2-en-1-yl)-1,3-thiazole-4-carboxamide', 'Z3063545471', 'N-cyclopropyl-2-(1H-imidazol-5-yl)-N-(prop-2-en-1-yl)-1,3-thiazole-4-carboxamide', None]	274.088832	1.88907	both	enamdisc	pluskal_enamine_5010_G19_id
NIUPCBLDWHHTEB-UHFFFAOYSA-N	NIUPCBLDWHHTEB	Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1	Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1	Z2482867214	['Z2482867214', '5-{[4-(1H-indol-3-yl)piperidin-1-yl]methyl}-3-methylfuran-2-carboxylic acid', 'Z2482867214', '5-{[4-(1H-indol-3-yl)piperidin-1-yl]methyl}-3-methylfuran-2-carboxylic acid', None]	338.163043	3.4998600000000017	both	enamdisc	pluskal_enamine_5010_G19_id
UBOCRLMKRHBJKG-UHFFFAOYSA-N	UBOCRLMKRHBJKG	Cn1cc(CNCC2CCCc3c2cc(C(=O)O)cc3)cn1	Cn1cc(CNCC2CCCc3c2cc(C(=O)O)cc3)cn1	8-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid	['8-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid']	299.163377	2.10916	positive	enamdisc	pluskal_enamine_5010_G19_id
NPCQMAGIQXFDNR-UHFFFAOYSA-N	NPCQMAGIQXFDNR	O=C1NCC2(CCN(C(=O)C(F)(F)c3cc(F)cc(F)c3)CC2)Oc2ccccc12	O=C1NCC2(CCN(C(=O)C(F)(F)c3cc(F)cc(F)c3)CC2)Oc2ccccc12	Z4408210212	"['Z4408210212', ""1'-[2-(3,5-difluorophenyl)-2,2-difluoroacetyl]-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-5-one"", 'Z4408210212', ""1'-[2-(3,5-difluorophenyl)-2,2-difluoroacetyl]-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-5-one"", None]"	422.125355	2.668370000000001	both	enamdisc	pluskal_enamine_5010_G19_id
ZROBTBROCKQYDS-UHFFFAOYSA-N	ZROBTBROCKQYDS	CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1	CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1	AKOS034272296	"['AKOS034272296' 'Z392965618'
 '1-[4-(acetamidomethyl)benzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide']"	372.125611	1.53247	both	enamdisc	pluskal_enamine_5010_G19_id
BXAKTYBIFRBZCA-UHFFFAOYSA-N	BXAKTYBIFRBZCA	CC1(C)CCC(NC(=O)NCc2nccs2)c2ccccc21	CC1(C)CCC(NC(=O)NCc2nccs2)c2ccccc21	Z925425606	['Z925425606', '1-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[(1,3-thiazol-2-yl)methyl]urea', 'Z925425606', '1-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[(1,3-thiazol-2-yl)methyl]urea', None]	315.140533	3.5908700000000016	both	enamdisc	pluskal_enamine_5010_G19_id
MMGNFQFTQVWEIX-OKILXGFUSA-N	MMGNFQFTQVWEIX	CCOc1c(C(=O)N2CC(O)CC(O)C2)c2ccccc2cc1	CCOc1c(C(=O)N2C[C@H](O)C[C@H](O)C2)c2ccccc2cc1	(3R,5S)-1-(2-ethoxynaphthalene-1-carbonyl)piperidine-3,5-diol	['(3R,5S)-1-(2-ethoxynaphthalene-1-carbonyl)piperidine-3,5-diol']	315.147058	0.8606599999999993	positive	enamdisc	pluskal_enamine_5010_G20_id
WJXOHKZQKLNOJN-UHFFFAOYSA-N	WJXOHKZQKLNOJN	O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1	O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1	Z2256260780	['Z2256260780', '4-[2-(4-cyclohexaneamidopiperidin-1-yl)-2-oxoethyl]benzoic acid', 'Z2256260780', '4-[2-(4-cyclohexaneamidopiperidin-1-yl)-2-oxoethyl]benzoic acid', None]	372.204907	2.50538	both	enamdisc	pluskal_enamine_5010_G20_id
UNDBNMMNTMPIRJ-UHFFFAOYSA-N	UNDBNMMNTMPIRJ	CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O	CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O	Z2226645351	['Z2226645351', 'N2-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]thiophene-2,5-dicarboxamide', 'Z2226645351', 'N2-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]thiophene-2,5-dicarboxamide', None]	350.141262	0.1624800000000002	both	enamdisc	pluskal_enamine_5010_G20_id
GKIJYMWMPBHVRF-UHFFFAOYSA-N	GKIJYMWMPBHVRF	Cc1cn(-c2ccccc2)nc1NC(=O)C1OC(C)CC1C	Cc1cn(-c2ccccc2)nc1NC(=O)C1OC(C)CC1C	Z1999936281	['Z1999936281', '3,5-dimethyl-N-(4-methyl-1-phenyl-1H-pyrazol-3-yl)oxolane-2-carboxamide', 'Z1999936281', '3,5-dimethyl-N-(4-methyl-1-phenyl-1H-pyrazol-3-yl)oxolane-2-carboxamide', None]	299.163377	2.3073900000000007	positive	enamdisc	pluskal_enamine_5010_G20_id
NUUCIJDLHPCWFE-UHFFFAOYSA-N	NUUCIJDLHPCWFE	CC1CCN(C(=O)C(=O)NCC(C)(O)CN2CCOCC2)CC1	CC1CCN(C(=O)C(=O)NCC(C)(O)CN2CCOCC2)CC1	Z1885079171	['Z1885079171', 'N-[2-hydroxy-2-methyl-3-(morpholin-4-yl)propyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide', 'Z1885079171', 'N-[2-hydroxy-2-methyl-3-(morpholin-4-yl)propyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide', None]	327.215806	-0.5556999999999981	positive	enamdisc	pluskal_enamine_5010_G20_id
LOCPPUDOVNCXJY-UHFFFAOYSA-N	LOCPPUDOVNCXJY	Cc1noc(C)c1C(=O)NCc1cc(C(=O)O)ccc1	Cc1noc(C)c1C(=O)NCc1cc(C(=O)O)ccc1	Z1444936250	['Z1444936250', '3-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]benzoic acid', '3-{[(3,5-dimethyl-1,2-oxazol-4-yl)formamido]methyl}benzoic acid', 'Z1444936250', '3-{[(3,5-dimethyl-1,2-oxazol-4-yl)formamido]methyl}benzoic acid', None]	274.095357	1.64609	negative	enamdisc	pluskal_enamine_5010_G20_id
ATKDUMOZSVYJKM-UHFFFAOYSA-N	ATKDUMOZSVYJKM	Cc1nn(C)c2c1c(C(=O)N1CCn3c(nnc3C(F)F)C1)cc(-c1ccccc1)n2	Cc1nn(C)c2c1c(C(=O)N1CCn3c(nnc3C(F)F)C1)cc(-c1ccccc1)n2	Z1978214928	['Z1978214928', '4-[3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-1,3-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine', 'Z1978214928', '4-[3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-1,3-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine', None]	423.161915	2.10154	both	enamdisc	pluskal_enamine_5010_G20_id
NBIJSRNVSDHKST-UHFFFAOYSA-N	NBIJSRNVSDHKST	O=C(Nc1n[nH]c(C2CCCC2)c1)C1CC(=O)N(c2ccccc2)C1	O=C(Nc1n[nH]c(C2CCCC2)c1)C1CC(=O)N(c2ccccc2)C1	AKOS033176990	"['AKOS033176990' 'Z1229982529'
 'N-(5-cyclopentyl-1H-pyrazol-3-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide']"	338.174276	2.24297	both	enamdisc	pluskal_enamine_5010_G20_id
WXNIPAVTGMGYHT-QGZVFWFLSA-N	WXNIPAVTGMGYHT	O=C(c1ccccc1OC(F)F)N1CCN(C(=O)C(O)c2ccccc2Cl)CC1	O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@H](O)c2ccccc2Cl)CC1	Z1548929192	['Z1548929192', '(2R)-2-(2-chlorophenyl)-1-{4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl}-2-hydroxyethan-1-one', 'Z1548929192', '(2R)-2-(2-chlorophenyl)-1-{4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl}-2-hydroxyethan-1-one', None]	424.100141	2.38757	both	enamdisc	pluskal_enamine_5010_G21_id
LLDGUAHXEUQDNG-UHFFFAOYSA-N	LLDGUAHXEUQDNG	Cc1nccc(-c2nc(C(=O)NC3CCN(CC(F)F)CC3)co2)c1	Cc1nccc(-c2nc(C(=O)NC3CCN(CC(F)F)CC3)co2)c1	AKOS033831305	"['AKOS033831305' 'Z2255228496'
 'N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide']"	350.155432	2.01488	positive	enamdisc	pluskal_enamine_5010_G21_id
NQPFUQRKLHAQDE-UHFFFAOYSA-N	NQPFUQRKLHAQDE	CC1CCC(NC(=O)CN2CCN(c3c4nnn(C)c4ncn3)CC2)CC1	CC1CCC(NC(=O)CN2CCN(c3c4nnn(C)c4ncn3)CC2)CC1	AKOS033955906	['AKOS033955906', 'Z2611341739', 'N-(4-methylcyclohexyl)-2-[4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]acetamide', '2-(4-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}piperazin-1-yl)-N-(4-methylcyclohexyl)acetamide', 'AKOS033955906', '2-(4-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}piperazin-1-yl)-N-(4-methylcyclohexyl)acetamide', None]	372.238608	-0.2338299999999973	positive	enamdisc	pluskal_enamine_5010_G21_id
DYCZVOFAITVZNX-UHFFFAOYSA-N	DYCZVOFAITVZNX	CN(C(=O)c1cc2ccccc2s1)C(CN)C1CC1	CN(C(=O)c1cc2ccccc2s1)C(CN)C1CC1	AKOS026847393	['AKOS026847393', 'N-(2-amino-1-cyclopropylethyl)-N-methyl-1-benzothiophene-2-carboxamide', 'AKOS026847393', 'N-(2-amino-1-cyclopropylethyl)-N-methyl-1-benzothiophene-2-carboxamide', None]	274.113984	2.2274700000000003	positive	enamdisc	pluskal_enamine_5010_G21_id
HWLKYGZQGYDLKE-UHFFFAOYSA-N	HWLKYGZQGYDLKE	O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1	O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1	Z1817048844	['Z1817048844', 'N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6-carboxamide', 'Z1817048844', 'N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6-carboxamide', None]	338.174276	1.108759999999999	both	enamdisc	pluskal_enamine_5010_G21_id
JKMFYSHIIWWFFX-UHFFFAOYSA-N	JKMFYSHIIWWFFX	Cc1c(S(=O)(=O)NCCc2ncn[nH]2)cc(Cl)cc1	Cc1c(S(=O)(=O)NCCc2ncn[nH]2)cc(Cl)cc1	AKOS013856893	['AKOS013856893', 'Z1359908086', '5-chloro-2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide', '5-chloro-2-methyl-N-[2-(4H-1,2,4-triazol-3-yl)ethyl]benzene-1-sulfonamide', 'AKOS013856893', '5-chloro-2-methyl-N-[2-(4H-1,2,4-triazol-3-yl)ethyl]benzene-1-sulfonamide', None]	300.044774	1.07009	both	enamdisc	pluskal_enamine_5010_G21_id
ZZJSWEJKWIOVFN-UHFFFAOYSA-N	ZZJSWEJKWIOVFN	CN1CCCC2(CCN(CC(=O)Nc3cc4c(cc3)CCC4)C2)C1	CN1CCCC2(CCN(CC(=O)Nc3cc4c(cc3)CCC4)C2)C1	AKOS033806605	['AKOS033806605', 'Z2219356001', 'N-(2,3-dihydro-1H-inden-5-yl)-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)acetamide', 'N-(2,3-dihydro-1H-inden-5-yl)-2-{7-methyl-2,7-diazaspiro[4.5]decan-2-yl}acetamide', 'AKOS033806605', 'N-(2,3-dihydro-1H-inden-5-yl)-2-{7-methyl-2,7-diazaspiro[4.5]decan-2-yl}acetamide', None]	327.231063	2.04147	positive	enamdisc	pluskal_enamine_5010_G21_id
JRNUCDCRZKHMGV-UHFFFAOYSA-N	JRNUCDCRZKHMGV	O=C(c1ccc2cccnn12)N1CCOC2(CCOCC2)CC1	O=C(c1ccc2cccnn12)N1CCOC2(CCOCC2)CC1	Z1712070992	['Z1712070992', '10-{pyrrolo[1,2-b]pyridazine-7-carbonyl}-3,7-dioxa-10-azaspiro[5.6]dodecane', 'Z1712070992', '10-{pyrrolo[1,2-b]pyridazine-7-carbonyl}-3,7-dioxa-10-azaspiro[5.6]dodecane', None]	315.158292	1.47708	positive	enamdisc	pluskal_enamine_5010_G21_id
LARUENGJEXRXSY-UHFFFAOYSA-N	LARUENGJEXRXSY	CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1	CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1	Z4089505208	['Z4089505208', 'N-[(2-ethoxypyridin-3-yl)sulfonyl]-4-(4H-1,2,4-triazol-4-yl)benzamide', 'Z4089505208', 'N-[(2-ethoxypyridin-3-yl)sulfonyl]-4-(4H-1,2,4-triazol-4-yl)benzamide', None]	373.084475	0.3645599999999993	both	enamdisc	pluskal_enamine_5010_G22_id
BNUUXJPTQPFFMJ-UHFFFAOYSA-N	BNUUXJPTQPFFMJ	CCc1c(C(=O)NCc2nccc(C)c2)n2cc(Cl)ccc2n1	CCc1c(C(=O)NCc2nccc(C)c2)n2cc(Cl)ccc2n1	Z2231926593	['Z2231926593', '6-chloro-2-ethyl-N-[(4-methylpyridin-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide', 'Z2231926593', '6-chloro-2-ethyl-N-[(4-methylpyridin-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide', None]	328.109089	2.750470000000001	positive	enamdisc	pluskal_enamine_5010_G22_id
UBTMZNUHFYBTEU-UHFFFAOYSA-N	UBTMZNUHFYBTEU	CNCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	CNCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	AKOS008944676	['AKOS008944676', 'Z46191224', 'N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(methylamino)acetamide', 'N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(methylamino)acetamide', 'AKOS008944676', 'N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(methylamino)acetamide', None]	274.142976	0.91688	positive	enamdisc	pluskal_enamine_5010_G22_id
MXALNNAQWGAQEK-UHFFFAOYSA-N	MXALNNAQWGAQEK	Cc1ccc(-c2cc(C(=O)NCc3nncn3-c3ccccc3)c3c(C)noc3n2)cc1	Cc1ccc(-c2cc(C(=O)NCc3nncn3-c3ccccc3)c3c(C)noc3n2)cc1	Z737131670	['Z737131670', '3-methyl-6-(4-methylphenyl)-N-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide', 'Z737131670', '3-methyl-6-(4-methylphenyl)-N-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide', None]	424.164774	2.8000500000000006	both	enamdisc	pluskal_enamine_5010_G22_id
KTUCCWLEBQPEOP-UHFFFAOYSA-N	KTUCCWLEBQPEOP	Cc1cc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)ccc1	Cc1cc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)ccc1	Z976756900	['Z976756900', '1-methyl-3-[2-(3-methylphenyl)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea', '3-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea', 'Z976756900', '3-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea', None]	350.174276	2.9229600000000007	both	enamdisc	pluskal_enamine_5010_G22_id
JMGFTYGWUJMYGL-UHFFFAOYSA-N	JMGFTYGWUJMYGL	CC(C)C1CN(S(=O)(=O)c2cn(C(C)C)nc2)CCCO1	CC(C)C1CN(S(=O)(=O)c2cn(C(C)C)nc2)CCCO1	2-(propan-2-yl)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]sulfonyl}-1,4-oxazepane	['2-(propan-2-yl)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]sulfonyl}-1,4-oxazepane']	315.161663	1.7915900000000005	positive	enamdisc	pluskal_enamine_5010_G22_id
DMFDWWJTKWKTGD-UHFFFAOYSA-N	DMFDWWJTKWKTGD	CCN(CCO)c1c2snc(-c3ccccc3)c2ncn1	CCN(CCO)c1c2snc(-c3ccccc3)c2ncn1	Z2769309608	['Z2769309608', '2-[ethyl({3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl})amino]ethan-1-ol', 'Z2769309608', '2-[ethyl({3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl})amino]ethan-1-ol', None]	300.104482	1.38285	positive	enamdisc	pluskal_enamine_5010_G22_id
NIIVOXPDLDWZGE-UHFFFAOYSA-N	NIIVOXPDLDWZGE	COc1nn(C)cc1CNC(=O)NC(C)c1cccc2ccccc12	COc1nn(C)cc1CNC(=O)NC(C)c1cccc2ccccc12	Z2967622546	['Z2967622546', '3-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)methyl]-1-[1-(naphthalen-1-yl)ethyl]urea', 'Z2967622546', '3-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)methyl]-1-[1-(naphthalen-1-yl)ethyl]urea', None]	338.174276	2.14205	both	enamdisc	pluskal_enamine_5010_G22_id
QJJSSTGDUUYMFP-UHFFFAOYSA-N	QJJSSTGDUUYMFP	Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1	Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1	AKOS034593987	['AKOS034593987', 'Z804672222', '1-[4-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one', '1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one', 'AKOS034593987', '1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one', None]	373.12086	2.2841700000000005	positive	enamdisc	pluskal_enamine_5010_H3_id
DVYLNKGPWGJMOF-UHFFFAOYSA-N	DVYLNKGPWGJMOF	CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1	CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1	AKOS033716169	"['AKOS033716169' 'Z1984419085'
 'N-(3-ethyl-4-methylphenyl)-3-methyl-6-oxopiperidine-3-carboxamide']"	274.168128	1.92219	both	enamdisc	pluskal_enamine_5010_H3_id
VIIYGMVDTFNHLM-UHFFFAOYSA-N	VIIYGMVDTFNHLM	O=S(=O)(c1c(OCC2CCC2)ccc(Cl)c1)N1CC2(CCOCC2)C1C1CC1	O=S(=O)(c1c(OCC2CCC2)ccc(Cl)c1)N1CC2(CCOCC2)C1C1CC1	Z2218830302	['Z2218830302', '2-[5-chloro-2-(cyclobutylmethoxy)benzenesulfonyl]-1-cyclopropyl-7-oxa-2-azaspiro[3.5]nonane', 'Z2218830302', '2-[5-chloro-2-(cyclobutylmethoxy)benzenesulfonyl]-1-cyclopropyl-7-oxa-2-azaspiro[3.5]nonane', None]	425.142757	3.5281800000000025	positive	enamdisc	pluskal_enamine_5010_H3_id
ZIRRRFVRXKRJPS-UHFFFAOYSA-N	ZIRRRFVRXKRJPS	Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1	Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1	Z1004731022	['Z1004731022', '3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea', 'Z1004731022', '3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea', None]	300.158626	2.07848	both	enamdisc	pluskal_enamine_5010_H3_id
ZMAAXFCSPXJMAX-UHFFFAOYSA-N	ZMAAXFCSPXJMAX	O=C1NCCCCC1NC(=O)N1CCC(Oc2c(F)cccn2)CC1	O=C1NCCCCC1NC(=O)N1CCC(Oc2c(F)cccn2)CC1	Z1892236205	['Z1892236205', '4-[(3-fluoropyridin-2-yl)oxy]-N-(2-oxoazepan-3-yl)piperidine-1-carboxamide', 'Z1892236205', '4-[(3-fluoropyridin-2-yl)oxy]-N-(2-oxoazepan-3-yl)piperidine-1-carboxamide', None]	350.175419	0.9797899999999992	positive	enamdisc	pluskal_enamine_5010_H3_id
JMPFJSCOVZYFNB-UHFFFAOYSA-N	JMPFJSCOVZYFNB	CS(=O)(=O)N1CCN(CCOc2cccc(C(=O)O)c2)CC1	CS(=O)(=O)N1CCN(CCOc2cccc(C(=O)O)c2)CC1	AKOS033926013	['AKOS033926013', '3-[2-(4-methanesulfonylpiperazin-1-yl)ethoxy]benzoic acid', 'AKOS033926013', '3-[2-(4-methanesulfonylpiperazin-1-yl)ethoxy]benzoic acid', None]	328.109293	-0.176319999999998	both	enamdisc	pluskal_enamine_5010_H3_id
ZXYPXLUYBINGOT-UHFFFAOYSA-N	ZXYPXLUYBINGOT	CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1	CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1	Z4617157648	['Z4617157648', '6-(4-tert-butylpiperidine-1-carbonyl)pteridin-7-ol', 'Z4617157648', '6-(4-tert-butylpiperidine-1-carbonyl)pteridin-7-ol', None]	315.169525	2.02816	both	enamdisc	pluskal_enamine_5010_H3_id
ZXKVFRIYLVQGNI-UHFFFAOYSA-N	ZXKVFRIYLVQGNI	CCN(Cc1c(F)cccc1F)C(=O)C1CCCN1C(=O)C(C)C	CCN(Cc1c(F)cccc1F)C(=O)C1CCCN1C(=O)C(C)C	AKOS034789892	['AKOS034789892', 'Z997293264', 'N-[(2,6-difluorophenyl)methyl]-N-ethyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide', 'AKOS034789892', 'N-[(2,6-difluorophenyl)methyl]-N-ethyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide', None]	338.180584	2.905590000000001	positive	enamdisc	pluskal_enamine_5010_H3_id
OWZNQAAPPSJNST-UHFFFAOYSA-N	OWZNQAAPPSJNST	O=C(CCc1nc(-c2cocc2)no1)N1CCCC(O)(C(F)(F)F)CC1	O=C(CCc1nc(-c2cocc2)no1)N1CCCC(O)(C(F)(F)F)CC1	Z2091776075	['Z2091776075', '3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]propan-1-one', 'Z2091776075', '3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]propan-1-one', None]	373.124941	2.13337	both	enamdisc	pluskal_enamine_5010_H4_id
JSMITSVDLPDMGE-UHFFFAOYSA-N	JSMITSVDLPDMGE	O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2	O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2	1-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-yl)-3-{tricyclo[8.2.1.0,3,8]trideca-3,5,7-trien-13-yl}urea	['1-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-yl)-3-{tricyclo[8.2.1.0,3,8]trideca-3,5,7-trien-13-yl}urea']	350.210661	2.54096	both	enamdisc	pluskal_enamine_5010_H4_id
IPZFDRKPXGZHJI-UHFFFAOYSA-N	IPZFDRKPXGZHJI	Cn1cc(CCC(=O)N2CCCC2Cc2cc(F)ccc2)cn1	Cn1cc(CCC(=O)N2CCCC2Cc2cc(F)ccc2)cn1	AKOS034552266	['AKOS034552266', 'Z737406960', '1-[2-[(3-Fluorophenyl)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one', '1-{2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one', 'AKOS034552266', '1-{2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one', None]	315.174691	2.616080000000001	positive	enamdisc	pluskal_enamine_5010_H4_id
UYKVNFDLYSDPMK-UHFFFAOYSA-N	UYKVNFDLYSDPMK	Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1	Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1	Z2047170870	['Z2047170870', '2-benzyl-1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazine', 'Z2047170870', '2-benzyl-1-methyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazine', None]	300.158626	1.2127899999999994	positive	enamdisc	pluskal_enamine_5010_H4_id
RBJQAIXNICCNLB-UHFFFAOYSA-N	RBJQAIXNICCNLB	COCCn1cc(CNc2nc(-c3cnccc3)nc(C)c2C)cn1	COCCn1cc(CNc2nc(-c3cnccc3)nc(C)c2C)cn1	Z2000130395	['Z2000130395', 'N-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methyl}-5,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine', 'Z2000130395', 'N-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methyl}-5,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine', None]	338.185509	1.6856799999999998	both	enamdisc	pluskal_enamine_5010_H4_id
AKEMWXQXBNBPCQ-UHFFFAOYSA-N	AKEMWXQXBNBPCQ	CC(C)(C)c1nsc(N2CC(S(C)(=O)=O)C2)n1	CC(C)(C)c1nsc(N2CC(S(C)(=O)=O)C2)n1	3-tert-butyl-5-(3-methanesulfonylazetidin-1-yl)-1,2,4-thiadiazole	['3-tert-butyl-5-(3-methanesulfonylazetidin-1-yl)-1,2,4-thiadiazole']	275.076219	0.63348	both	enamdisc	pluskal_enamine_5010_H4_id
CLSDOPIQXRWFDX-UHFFFAOYSA-N	CLSDOPIQXRWFDX	O=C(NC1CCN(c2nccs2)CC1)c1nc2c(cc1)[nH]cn2	O=C(NC1CCN(c2nccs2)CC1)c1nc2c(cc1)[nH]cn2	Z1988090022	['Z1988090022', 'N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridine-5-carboxamide', 'Z1988090022', 'N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridine-5-carboxamide', None]	328.11063	0.94946	both	enamdisc	pluskal_enamine_5010_H4_id
WYHMLWHEOAQUTB-UHFFFAOYSA-N	WYHMLWHEOAQUTB	Cc1c(NC(=O)c2c3ncccn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1	Cc1c(NC(=O)c2c3ncccn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1	Z4262412865	['Z4262412865', '1-methyl-N-(3-methyl-4-{pyrazolo[1,5-a]pyrimidine-3-amido}phenyl)-1H-indazole-3-carboxamide', 'Z4262412865', '1-methyl-N-(3-methyl-4-{pyrazolo[1,5-a]pyrimidine-3-amido}phenyl)-1H-indazole-3-carboxamide', None]	425.160023	1.86104	positive	enamdisc	pluskal_enamine_5010_H4_id
MTYGYBDGJVFFIW-CQSZACIVSA-N	MTYGYBDGJVFFIW	CCCc1cc(C(=O)NCC(O)c2cc(Br)ccc2)n[nH]1	CCCc1cc(C(=O)NC[C@@H](O)c2cc(Br)ccc2)n[nH]1	Z2020868888	['Z2020868888', 'N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-3-propyl-1H-pyrazole-5-carboxamide', 'Z2020868888', 'N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-3-propyl-1H-pyrazole-5-carboxamide', None]	351.058239	2.42397	both	enamdisc	pluskal_enamine_5010_H5_id
FGCMIIJDOOYVAQ-YPMHNXCESA-N	FGCMIIJDOOYVAQ	N#Cc1cc(F)c(NCC2CCC(c3nc(C4CC4)n[nH]3)O2)nc1	N#Cc1cc(F)c(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1	Z2384671295	['Z2384671295', '6-({[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}amino)-5-fluoropyridine-3-carbonitrile', 'Z2384671295', '6-({[(2R,5S)-5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl}amino)-5-fluoropyridine-3-carbonitrile', None]	328.144787	1.87534	both	enamdisc	pluskal_enamine_5010_H5_id
LTLAIPJQLAMLIR-UHFFFAOYSA-N	LTLAIPJQLAMLIR	Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1	Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1	AKOS033106687	['AKOS033106687', 'Z1143447663', '2-methyl-N-{1-[2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}benzamide', 'AKOS033106687', '2-methyl-N-{1-[2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}benzamide', None]	338.210661	2.762480000000001	positive	enamdisc	pluskal_enamine_5010_H5_id
RWQRAJJMTXIYGJ-UHFFFAOYSA-N	RWQRAJJMTXIYGJ	Cc1c(CCNC(=O)N2CCN(C3CC3)C(=O)C2)c(C)ccc1	Cc1c(CCNC(=O)N2CCN(C3CC3)C(=O)C2)c(C)ccc1	Z1440786362	['Z1440786362', '4-cyclopropyl-N-[2-(2,6-dimethylphenyl)ethyl]-3-oxopiperazine-1-carboxamide', 'Z1440786362', '4-cyclopropyl-N-[2-(2,6-dimethylphenyl)ethyl]-3-oxopiperazine-1-carboxamide', None]	315.194677	1.6980099999999998	both	enamdisc	pluskal_enamine_5010_H5_id
OMOXXUXBJVOHIW-UHFFFAOYSA-N	OMOXXUXBJVOHIW	Cc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1	Cc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1	AKOS017455652	['AKOS017455652', '2-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}acetic acid', 'AKOS017455652', '2-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}acetic acid', None]	275.152144	2.1414	both	enamdisc	pluskal_enamine_5010_H5_id
DEOBKCVSYUVIEB-UHFFFAOYSA-N	DEOBKCVSYUVIEB	COc1ccccc1CC(C)CC(=O)N1CCN(c2c(C(N)=O)c(C)c(C)nn2)CC1	COc1ccccc1CC(C)CC(=O)N1CCN(c2c(C(N)=O)c(C)c(C)nn2)CC1	Z1148442720	['Z1148442720', '3-{4-[4-(2-methoxyphenyl)-3-methylbutanoyl]piperazin-1-yl}-5,6-dimethylpyridazine-4-carboxamide', 'Z1148442720', '3-{4-[4-(2-methoxyphenyl)-3-methylbutanoyl]piperazin-1-yl}-5,6-dimethylpyridazine-4-carboxamide', None]	425.24269	1.0565800000000016	both	enamdisc	pluskal_enamine_5010_H5_id
RGEMYDUUYDAZKJ-UHFFFAOYSA-N	RGEMYDUUYDAZKJ	Cc1nc(C2CCCN2C(=O)NCc2ccc(S(C)(=O)=O)cc2)ccc1	Cc1nc(C2CCCN2C(=O)NCc2ccc(S(C)(=O)=O)cc2)ccc1	Z1439811117	['Z1439811117', 'N-[(4-methanesulfonylphenyl)methyl]-2-(6-methylpyridin-2-yl)pyrrolidine-1-carboxamide', 'Z1439811117', 'N-[(4-methanesulfonylphenyl)methyl]-2-(6-methylpyridin-2-yl)pyrrolidine-1-carboxamide', None]	373.146013	2.568080000000001	positive	enamdisc	pluskal_enamine_5010_H5_id
YXTLPBCHNFHASF-UHFFFAOYSA-N	YXTLPBCHNFHASF	O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1	O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1	Z2527300646	['Z2527300646', '1-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]piperidine-2-carboxylic acid', 'Z2527300646', '1-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]piperidine-2-carboxylic acid', None]	300.158626	1.6560799999999998	both	enamdisc	pluskal_enamine_5010_H5_id
JXUXTRAVFQMDGP-UHFFFAOYSA-N	JXUXTRAVFQMDGP	Cc1cc(-c2nnc(C(C)N(C)CC3CCOCC3)o2)ccc1	Cc1cc(-c2nnc(C(C)N(C)CC3CCOCC3)o2)ccc1	methyl({1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl})[(oxan-4-yl)methyl]amine	['methyl({1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl})[(oxan-4-yl)methyl]amine']	315.194677	2.9749800000000013	positive	enamdisc	pluskal_enamine_5010_H6_id
CIFVOQXOTINUDI-BXUZGUMPSA-N	CIFVOQXOTINUDI	O=C(CC1CNCC1O)NCc1c2CCCc2cnc1	O=C(C[C@@H]1CNC[C@H]1O)NCc1c2CCCc2cnc1	Z3686906924	['Z3686906924', 'rac-N-({5H,6H,7H-cyclopenta[c]pyridin-4-yl}methyl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]acetamide', 'Z3686906924', 'rac-N-({5H,6H,7H-cyclopenta[c]pyridin-4-yl}methyl)-2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]acetamide', None]	275.163377	-0.00723	both	enamdisc	pluskal_enamine_5010_H6_id
NJYZUZVAXCYKGI-UHFFFAOYSA-N	NJYZUZVAXCYKGI	Cc1nccc(NC(=O)N2CCC(c3cn(C)nc3)CC2)n1	Cc1nccc(NC(=O)N2CCC(c3cn(C)nc3)CC2)n1	Z1738330643	['Z1738330643', '4-(1-methyl-1H-pyrazol-4-yl)-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide', 'Z1738330643', '4-(1-methyl-1H-pyrazol-4-yl)-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide', None]	300.169859	1.43999	positive	enamdisc	pluskal_enamine_5010_H6_id
FGZODTWMNZZKAF-UHFFFAOYSA-N	FGZODTWMNZZKAF	COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1	COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1	Z608712086	['Z608712086', '5-{cyclopropyl[(2-methoxyphenyl)methyl]sulfamoyl}-1H-pyrazole-4-carboxylic acid', 'Z608712086', '5-{cyclopropyl[(2-methoxyphenyl)methyl]sulfamoyl}-1H-pyrazole-4-carboxylic acid', None]	351.088892	0.78996	both	enamdisc	pluskal_enamine_5010_H6_id
CIVUORDHZRFLBY-UHFFFAOYSA-N	CIVUORDHZRFLBY	COc1c(C(=O)O)ccc(NS(=O)(=O)c2c(C)ccc(F)c2)c1	COc1c(C(=O)O)ccc(NS(=O)(=O)c2c(C)ccc(F)c2)c1	Z1907964631	['Z1907964631', '4-(5-fluoro-2-methylbenzenesulfonamido)-2-methoxybenzoic acid', 'Z1907964631', '4-(5-fluoro-2-methylbenzenesulfonamido)-2-methoxybenzoic acid', None]	339.057672	1.5812699999999995	negative	enamdisc	pluskal_enamine_5010_H6_id
IELIDQJJYIHURR-UHFFFAOYSA-N	IELIDQJJYIHURR	CS(=O)(=O)c1cc2c(cc1)ncnc2N1CC2(CCOCC2)C1C1CC1	CS(=O)(=O)c1cc2c(cc1)ncnc2N1CC2(CCOCC2)C1C1CC1	4-{1-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl}-6-methanesulfonylquinazoline	['4-{1-cyclopropyl-7-oxa-2-azaspiro[3.5]nonan-2-yl}-6-methanesulfonylquinazoline']	373.146013	1.5116599999999998	positive	enamdisc	pluskal_enamine_5010_H6_id
TUZHDGUSOUKAKD-MIIWOSQWSA-N	TUZHDGUSOUKAKD	CC(Cc1ccccc1F)NC(=O)NC1Cc2ccccc2C1O	CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O	rac-1-[1-(2-fluorophenyl)propan-2-yl]-3-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]urea	['rac-1-[1-(2-fluorophenyl)propan-2-yl]-3-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]urea']	328.158706	2.550070000000001	both	enamdisc	pluskal_enamine_5010_H6_id
HWTSKLPOTVDLRV-UHFFFAOYSA-N	HWTSKLPOTVDLRV	O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)C1c1ccccc1Br	O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)C1c1ccccc1Br	Z1560501584	['Z1560501584', '3-(2-bromophenyl)-4-(2-{4-oxo-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-5-yl}acetyl)piperazin-2-one', 'Z1560501584', '3-(2-bromophenyl)-4-(2-{4-oxo-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-5-yl}acetyl)piperazin-2-one', None]	430.0389	0.9841700000000004	positive	enamdisc	pluskal_enamine_5010_H6_id
DGAPTGWJYITBAX-UHFFFAOYSA-N	DGAPTGWJYITBAX	NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1	NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1	Z1526848724	['Z1526848724', 'N-(3-carbamoylphenyl)-2-(1H-pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide', 'Z1526848724', 'N-(3-carbamoylphenyl)-2-(1H-pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide', None]	351.104148	2.58924	both	enamdisc	pluskal_enamine_5010_H7_id
SSOSEZKUOLIOFN-SWLSCSKDSA-N	SSOSEZKUOLIOFN	CN1CC2CN(C(=O)Cc3cncc(O)c3)CC2(C)C1	CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1	rac-1-[(3aR,6aS)-3a,5-dimethyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(5-hydroxypyridin-3-yl)ethan-1-one	['rac-1-[(3aR,6aS)-3a,5-dimethyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(5-hydroxypyridin-3-yl)ethan-1-one']	275.163377	0.2226799999999995	both	enamdisc	pluskal_enamine_5010_H7_id
QRZPEMXHGGBLSM-HNNXBMFYSA-N	QRZPEMXHGGBLSM	Cc1c(C#N)ccc(N2CCCC(CN3CCOCC3)C2)n1	Cc1c(C#N)ccc(N2CCC[C@@H](CN3CCOCC3)C2)n1	Z2199572271	['Z2199572271', '2-methyl-6-[(3S)-3-[(morpholin-4-yl)methyl]piperidin-1-yl]pyridine-3-carbonitrile', 'Z2199572271', '2-methyl-6-[(3S)-3-[(morpholin-4-yl)methyl]piperidin-1-yl]pyridine-3-carbonitrile', None]	300.195011	1.32027	positive	enamdisc	pluskal_enamine_5010_H7_id
ZLFHTMMUIQAMRC-UHFFFAOYSA-N	ZLFHTMMUIQAMRC	CC(C)c1ccc(-c2noc(C3CN(C(C)C)CCO3)n2)cc1	CC(C)c1ccc(-c2noc(C3CN(C(C)C)CCO3)n2)cc1	Z2370119375	['Z2370119375', '4-(propan-2-yl)-2-{3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}morpholine', 'Z2370119375', '4-(propan-2-yl)-2-{3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}morpholine', None]	315.194677	3.152260000000002	positive	enamdisc	pluskal_enamine_5010_H7_id
BSWIUARIVZRAKW-UHFFFAOYSA-N	BSWIUARIVZRAKW	O=C(CCSCc1nc(=O)c2ccccc2[nH]1)N1C2CCC1CC(O)C2	O=C(CCSCc1nc(=O)c2ccccc2[nH]1)N1C2CCC1CC(O)C2	2-{[(3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-3-oxopropyl)sulfanyl]methyl}-3,4-dihydroquinazolin-4-one	['2-{[(3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-3-oxopropyl)sulfanyl]methyl}-3,4-dihydroquinazolin-4-one']	373.146013	2.4774600000000007	both	enamdisc	pluskal_enamine_5010_H7_id
YORDIJYYMJJGSF-UHFFFAOYSA-N	YORDIJYYMJJGSF	CN(CC(O)CN1C(=O)CC2(CCc3ccccc32)C1=O)C1CC1	CN(CC(O)CN1C(=O)CC2(CCc3ccccc32)C1=O)C1CC1	1'-{3-[cyclopropyl(methyl)amino]-2-hydroxypropyl}-2,3-dihydrospiro[indene-1,3'-pyrrolidine]-2',5'-dione	"[""1'-{3-[cyclopropyl(methyl)amino]-2-hydroxypropyl}-2,3-dihydrospiro[indene-1,3'-pyrrolidine]-2',5'-dione""]"	328.178693	0.9751799999999992	positive	enamdisc	pluskal_enamine_5010_H7_id
CRJKWOGQKPQZPY-UHFFFAOYSA-N	CRJKWOGQKPQZPY	O=C(NCc1cnc2CCCCn12)C1CCCN1C(=O)c1ccc(Br)cc1	O=C(NCc1cnc2CCCCn12)C1CCCN1C(=O)c1ccc(Br)cc1	Z2047121956	['Z2047121956', '1-(4-bromobenzoyl)-N-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide', 'Z2047121956', '1-(4-bromobenzoyl)-N-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide', None]	430.100438	2.7387700000000006	both	enamdisc	pluskal_enamine_5010_H7_id
SWTXHGKBVPDUOZ-UHFFFAOYSA-N	SWTXHGKBVPDUOZ	CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1	CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1	Z3290601779	['Z3290601779', 'N-(2,2-dimethylbutyl)-1-(methanesulfonylimino)-1-oxo-1lambda6-thiomorpholine-4-carboxamide', 'Z3290601779', 'N-(2,2-dimethylbutyl)-1-(methanesulfonylimino)-1-oxo-1lambda6-thiomorpholine-4-carboxamide', None]	339.128648	0.8754000000000004	both	enamdisc	pluskal_enamine_5010_H7_id
GKNLGENDRLFFST-UHFFFAOYSA-N	GKNLGENDRLFFST	CC(CC(=O)N1CCC(c2ccnn2C)CC1)n1cccc1	CC(CC(=O)N1CCC(c2ccnn2C)CC1)n1cccc1	AKOS033187084	['AKOS033187084', 'Z1240424630', '1-[4-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-pyrrol-1-yl)butan-1-one', 'AKOS033187084', '1-[4-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-pyrrol-1-yl)butan-1-one', None]	300.195011	2.524190000000001	positive	enamdisc	pluskal_enamine_5010_H8_id
KYOJXZPGOCDNBG-UHFFFAOYSA-N	KYOJXZPGOCDNBG	CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC(O)(Cc2ccccn2)CC1	CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC(O)(Cc2ccccn2)CC1	Z2914309429	['Z2914309429', '2,2,2-trifluoro-N-(1-{4-hydroxy-4-[(pyridin-2-yl)methyl]piperidin-1-yl}-2-methyl-1-oxopropan-2-yl)acetamide', 'Z2914309429', '2,2,2-trifluoro-N-(1-{4-hydroxy-4-[(pyridin-2-yl)methyl]piperidin-1-yl}-2-methyl-1-oxopropan-2-yl)acetamide', None]	373.161326	1.37999	both	enamdisc	pluskal_enamine_5010_H8_id
ZWXFJZVDHIDYHF-UHFFFAOYSA-N	ZWXFJZVDHIDYHF	COc1cccc(C(=O)N(C)Cc2nn(-c3ccccc3)cc2)c1F	COc1cccc(C(=O)N(C)Cc2nn(-c3ccccc3)cc2)c1F	Z1537461613	['Z1537461613', '2-fluoro-3-methoxy-N-methyl-N-[(1-phenyl-1H-pyrazol-3-yl)methyl]benzamide', 'Z1537461613', '2-fluoro-3-methoxy-N-methyl-N-[(1-phenyl-1H-pyrazol-3-yl)methyl]benzamide', None]	339.138305	2.530360000000001	positive	enamdisc	pluskal_enamine_5010_H8_id
PJCXEYLHMBRARO-UHFFFAOYSA-N	PJCXEYLHMBRARO	CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23	CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23	2-methyl-3-oxo-N-[4-(pyridin-4-yloxy)phenyl]-2-azatricyclo[6.3.1.0,4,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide	['2-methyl-3-oxo-N-[4-(pyridin-4-yloxy)phenyl]-2-azatricyclo[6.3.1.0,4,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide']	431.093977	2.14072	both	enamdisc	pluskal_enamine_5010_H8_id
ANUHTANVFPWMSI-UHFFFAOYSA-N	ANUHTANVFPWMSI	Cc1nn(C)c(S(=O)(=O)N2CCCC(CC(=O)O)C2)c1C(F)F	Cc1nn(C)c(S(=O)(=O)N2CCCC(CC(=O)O)C2)c1C(F)F	Z2351286333	['Z2351286333', '2-(1-{[4-(difluoromethyl)-1,3-dimethyl-1H-pyrazol-5-yl]sulfonyl}piperidin-3-yl)acetic acid', 'Z2351286333', '2-(1-{[4-(difluoromethyl)-1,3-dimethyl-1H-pyrazol-5-yl]sulfonyl}piperidin-3-yl)acetic acid', None]	351.106434	1.3240899999999995	negative	enamdisc	pluskal_enamine_5010_H8_id
HQHPYXNXEDLNIP-UHFFFAOYSA-N	HQHPYXNXEDLNIP	O=C1CCC(NC(=O)c2cc3c(cc2)OCO3)C(=O)N1	O=C1CCC(NC(=O)c2cc3c(cc2)OCO3)C(=O)N1	AKOS015298191	['AKOS015298191', 'Z1269640190', 'N-(2,6-dioxopiperidin-3-yl)-1,3-dioxaindane-5-carboxamide', 'AKOS015298191', 'N-(2,6-dioxopiperidin-3-yl)-1,3-dioxaindane-5-carboxamide', None]	276.074621	-1.0292299999999983	missing	enamdisc	pluskal_enamine_5010_H8_id
MIONSBLVJMEJCO-UHFFFAOYSA-N	MIONSBLVJMEJCO	CC1(C)COc2c(C(=O)N3CCC4(CC3)CNC(=O)C4)cccc21	CC1(C)COc2c(C(=O)N3CCC4(CC3)CNC(=O)C4)cccc21	8-(3,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)-2,8-diazaspiro[4.5]decan-3-one	['8-(3,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)-2,8-diazaspiro[4.5]decan-3-one']	328.178693	1.5270699999999993	positive	enamdisc	pluskal_enamine_5010_H8_id
QICNFVYUOMIKGH-UHFFFAOYSA-N	QICNFVYUOMIKGH	Cc1csc(C(=O)O)c1S(=O)(=O)NCc1nncn1C	Cc1csc(C(=O)O)c1S(=O)(=O)NCc1nncn1C	Z1796549846	['Z1796549846', '4-methyl-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]sulfamoyl}thiophene-2-carboxylic acid', 'Z1796549846', '4-methyl-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]sulfamoyl}thiophene-2-carboxylic acid', None]	316.029997	0.0895799999999997	both	enamdisc	pluskal_enamine_5010_H8_id
RUHZBICZRZEMAF-UHFFFAOYSA-N	RUHZBICZRZEMAF	O=C(NCC1C2COCC12)C(c1ccccc1)N1CCCCC1=O	O=C(NCC1C2COCC12)C(c1ccccc1)N1CCCCC1=O	Z2092384937	['Z2092384937', 'N-({3-oxabicyclo[3.1.0]hexan-6-yl}methyl)-2-(2-oxopiperidin-1-yl)-2-phenylacetamide', 'Z2092384937', 'N-({3-oxabicyclo[3.1.0]hexan-6-yl}methyl)-2-(2-oxopiperidin-1-yl)-2-phenylacetamide', None]	328.178693	1.6940899999999994	positive	enamdisc	pluskal_enamine_5010_H9_id
ISTIQFNDMBXILZ-UHFFFAOYSA-N	ISTIQFNDMBXILZ	CC(=O)Nc1c(C)ccc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)c1	CC(=O)Nc1c(C)ccc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)c1	Z1335937484	['Z1335937484', 'N-{5-[(4-cyclopropyl-3-oxopiperazin-1-yl)sulfonyl]-2-methylphenyl}acetamide', 'Z1335937484', 'N-{5-[(4-cyclopropyl-3-oxopiperazin-1-yl)sulfonyl]-2-methylphenyl}acetamide', None]	351.125277	0.4053900000000001	both	enamdisc	pluskal_enamine_5010_H9_id
YNSCOILZIQEIEW-UHFFFAOYSA-N	YNSCOILZIQEIEW	CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1	CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1	2-[({[3-(2-fluorophenoxy)phenyl]methyl}carbamoyl)amino]-N-propylpropanamide	['2-[({[3-(2-fluorophenoxy)phenyl]methyl}carbamoyl)amino]-N-propylpropanamide']	373.18017	2.35237	both	enamdisc	pluskal_enamine_5010_H9_id
IKLOCFMIHPQURJ-SECBINFHSA-N	IKLOCFMIHPQURJ	CC(NC(=O)c1cc2c(cc1)ncs2)c1c(F)cccn1	C[C@@H](NC(=O)c1cc2c(cc1)ncs2)c1c(F)cccn1	Z1981702248	['Z1981702248', 'N-[(1R)-1-(3-fluoropyridin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide', 'Z1981702248', 'N-[(1R)-1-(3-fluoropyridin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide', None]	301.068511	2.7835600000000005	positive	enamdisc	pluskal_enamine_5010_H9_id
CUGZPEXCGVEPHP-QMMMGPOBSA-N	CUGZPEXCGVEPHP	Cn1cc(Br)c(CNC(=O)NC2CCCOC2)n1	Cn1cc(Br)c(CNC(=O)N[C@H]2CCCOC2)n1	AKOS032030890	['AKOS032030890', 'Z2292679415', '3-[(4-bromo-1-methyl-1H-pyrazol-3-yl)methyl]-1-[(3S)-oxan-3-yl]urea', 'AKOS032030890', '3-[(4-bromo-1-methyl-1H-pyrazol-3-yl)methyl]-1-[(3S)-oxan-3-yl]urea', None]	316.053488	1.10609	positive	enamdisc	pluskal_enamine_5010_H9_id
SCPCNEACSZYBLF-UHFFFAOYSA-N	SCPCNEACSZYBLF	O=C(NCc1ccco1)C1CCCN1c1c2cccc(F)c2ncc1	O=C(NCc1ccco1)C1CCCN1c1c2cccc(F)c2ncc1	1-(8-fluoroquinolin-4-yl)-N-[(furan-2-yl)methyl]pyrrolidine-2-carboxamide	['1-(8-fluoroquinolin-4-yl)-N-[(furan-2-yl)methyl]pyrrolidine-2-carboxamide']	339.138305	2.3883600000000005	both	enamdisc	pluskal_enamine_5010_H9_id
YXJMLFRVJANXGA-UHFFFAOYSA-N	YXJMLFRVJANXGA	Cc1cc(=O)n(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1	Cc1cc(=O)n(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1	Z2004222568	['Z2004222568', '1-{3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl}-4-methyl-1,2-dihydropyridin-2-one', 'Z2004222568', '1-{3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl}-4-methyl-1,2-dihydropyridin-2-one', None]	432.104855	3.8668900000000033	positive	enamdisc	pluskal_enamine_5010_H9_id
NVKMEZYRKZZKBW-UHFFFAOYSA-N	NVKMEZYRKZZKBW	Cc1c(C(=O)NC(C)(C)c2cn(C)nn2)cc(F)cc1	Cc1c(C(=O)NC(C)(C)c2cn(C)nn2)cc(F)cc1	Z2873731788	['Z2873731788', '5-fluoro-2-methyl-N-[2-(1-methyl-1H-1,2,3-triazol-4-yl)propan-2-yl]benzamide', 'Z2873731788', '5-fluoro-2-methyl-N-[2-(1-methyl-1H-1,2,3-triazol-4-yl)propan-2-yl]benzamide', None]	276.138639	1.7635899999999998	positive	enamdisc	pluskal_enamine_5010_H9_id
KOKLNYXVURKAPF-UHFFFAOYSA-N	KOKLNYXVURKAPF	CS(=O)(=O)N1CCCC(NC(=O)c2cc(Cl)ccc2)C1	CS(=O)(=O)N1CCCC(NC(=O)c2cc(Cl)ccc2)C1	3-chloro-N-(1-methylsulfonylpiperidin-3-yl)benzamide	['3-chloro-N-(1-methylsulfonylpiperidin-3-yl)benzamide', 'Z828579526', '3-chloro-N-(1-methanesulfonylpiperidin-3-yl)benzamide', '3-chloro-N-(1-methylsulfonylpiperidin-3-yl)benzamide', '3-chloro-N-(1-methanesulfonylpiperidin-3-yl)benzamide', None]	316.064841	1.4390899999999998	both	enamdisc	pluskal_enamine_5010_H10_id
MLXASXDQZDGNTA-UHFFFAOYSA-N	MLXASXDQZDGNTA	Cc1c(C)sc(N2C(=O)NC(C)(c3ccccc3)C2=O)n1	Cc1c(C)sc(N2C(=O)NC(C)(c3ccccc3)C2=O)n1	Z1868688227	['Z1868688227', '3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-5-phenylimidazolidine-2,4-dione', 'Z1868688227', '3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-5-phenylimidazolidine-2,4-dione', None]	301.088498	2.1868	positive	enamdisc	pluskal_enamine_5010_H10_id
HOBVBXOUTNYZTO-UHFFFAOYSA-N	HOBVBXOUTNYZTO	O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1	O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1	Z2958310187	['Z2958310187', '2-(difluoromethyl)-N-[4-(2-hydroxyethyl)oxan-4-yl]-1H-1,3-benzodiazole-4-carboxamide', 'Z2958310187', '2-(difluoromethyl)-N-[4-(2-hydroxyethyl)oxan-4-yl]-1H-1,3-benzodiazole-4-carboxamide', None]	339.139448	1.6240599999999998	both	enamdisc	pluskal_enamine_5010_H10_id
XVOCJQVHVVMVKV-UHFFFAOYSA-N	XVOCJQVHVVMVKV	CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1	CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1	AKOS033678453	"['AKOS033678453' 'Z1937309491'
 'N-[(2-cyanopyridin-4-yl)methyl]-1-(2-methylbutanoyl)piperidine-3-carboxamide']"	328.189926	1.7447599999999996	both	enamdisc	pluskal_enamine_5010_H10_id
WAZPFEDLPKGCMO-UHFFFAOYSA-N	WAZPFEDLPKGCMO	CCN(C)C(=O)c1cc(S(=O)(=O)N2CCC(O)(Cc3ccccc3F)CC2)ccc1	CCN(C)C(=O)c1cc(S(=O)(=O)N2CCC(O)(Cc3ccccc3F)CC2)ccc1	Z2145375183	['Z2145375183', 'N-ethyl-3-({4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl}sulfonyl)-N-methylbenzamide', 'Z2145375183', 'N-ethyl-3-({4-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl}sulfonyl)-N-methylbenzamide', None]	434.167557	2.45847	both	enamdisc	pluskal_enamine_5010_H10_id
MZVQYJYXHOMQHP-CYBMUJFWSA-N	MZVQYJYXHOMQHP	CCNC(=O)c1cc(NC(=O)C2CCCO2)c(C)cc1	CCNC(=O)c1cc(NC(=O)[C@H]2CCCO2)c(C)cc1	AKOS034796924	"['AKOS034796924' 'Z1517223000'
 '(2R)-N-[5-(ethylcarbamoyl)-2-methylphenyl]oxolane-2-carboxamide']"	276.147393	1.3721899999999996	positive	enamdisc	pluskal_enamine_5010_H10_id
CGCIDPCMBOVZKE-UHFFFAOYSA-N	CGCIDPCMBOVZKE	Cc1c(C(C)C)nc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)s1	Cc1c(C(C)C)nc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)s1	Z2142579183	['Z2142579183', '1-{4-hydroxy-4-[(pyridin-4-yl)methyl]piperidin-1-yl}-2-[5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]ethan-1-one', 'Z2142579183', '1-{4-hydroxy-4-[(pyridin-4-yl)methyl]piperidin-1-yl}-2-[5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]ethan-1-one', None]	373.182398	2.889780000000002	positive	enamdisc	pluskal_enamine_5010_H10_id
WJCDUNUBTQCCGG-PJYWTSEFSA-N	WJCDUNUBTQCCGG	Cc1nn(C)c(CC(=O)NC2CC(Cn3cc(Cl)cn3)CC2O)c1	Cc1nn(C)c(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)c1	Z3687046917	['Z3687046917', 'rac-N-[(1R,2R)-4-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide', 'Z3687046917', 'rac-N-[(1R,2R)-4-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide', None]	351.146203	0.9673999999999998	both	enamdisc	pluskal_enamine_5010_H10_id
QTEZHXWKAPEEJJ-UHFFFAOYSA-N	QTEZHXWKAPEEJJ	Cc1nccc(C(=O)N2CCC(CCC(=O)O)CC2)c1	Cc1nccc(C(=O)N2CCC(CCC(=O)O)CC2)c1	Z2910698425	['Z2910698425', '3-[1-(2-methylpyridine-4-carbonyl)piperidin-4-yl]propanoic acid', 'Z2910698425', '3-[1-(2-methylpyridine-4-carbonyl)piperidin-4-yl]propanoic acid', None]	276.147393	1.9976	both	enamdisc	pluskal_enamine_5010_H11_id
TXWBCEBGGJQOMC-UHFFFAOYSA-N	TXWBCEBGGJQOMC	CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1	CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1	Z1615977957	['Z1615977957', '4-(4-benzoylpiperazine-1-carbonyl)-6-ethyl-1,2-dihydropyridin-2-one', 'Z1615977957', '4-(4-benzoylpiperazine-1-carbonyl)-6-ethyl-1,2-dihydropyridin-2-one', None]	339.158292	2.27126	both	enamdisc	pluskal_enamine_5010_H11_id
YTXAJXDSLZIJKZ-UHFFFAOYSA-N	YTXAJXDSLZIJKZ	COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1	COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1	Z220757678	['Z220757678', '6-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N,3-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide', 'Z220757678', '6-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N,3-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide', None]	351.158292	2.5797500000000007	positive	enamdisc	pluskal_enamine_5010_H11_id
FARICFYKMXHLBC-UHFFFAOYSA-N	FARICFYKMXHLBC	CC1CCN(c2nnc(-c3cc4c(cc3)OCCO4)n2C)CC1C	CC1CCN(c2nnc(-c3cc4c(cc3)OCCO4)n2C)CC1C	Z2007464834	['Z2007464834', '1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]-3,4-dimethylpiperidine', 'Z2007464834', '1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]-3,4-dimethylpiperidine', None]	328.189926	1.0501499999999997	positive	enamdisc	pluskal_enamine_5010_H11_id
WFCOAIUMTJSXDA-UHFFFAOYSA-N	WFCOAIUMTJSXDA	COc1ncc(Cn2cnc3c(c(C)c(C)s3)c2=O)c(C)n1	COc1ncc(Cn2cnc3c(c(C)c(C)s3)c2=O)c(C)n1	AKOS031642415	['AKOS031642415', '3-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one', 'AKOS031642415', '3-[(2-methoxy-4-methylpyrimidin-5-yl)methyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one', None]	316.099397	2.0203800000000003	positive	enamdisc	pluskal_enamine_5010_H11_id
GLVDFPFBAJNATP-UHFFFAOYSA-N	GLVDFPFBAJNATP	CCC(C)N(CC(=O)OC)C(=O)c1nn(-c2ccc(C(C)C)cc2)cc1O	CCC(C)N(CC(=O)OC)C(=O)c1nn(-c2ccc(C(C)C)cc2)cc1O	methyl 2-[N-(butan-2-yl)-1-{4-hydroxy-1-[4-(propan-2-yl)phenyl]-1H-pyrazol-3-yl}formamido]acetate	['methyl 2-[N-(butan-2-yl)-1-{4-hydroxy-1-[4-(propan-2-yl)phenyl]-1H-pyrazol-3-yl}formamido]acetate']	373.200156	2.3531600000000004	positive	enamdisc	pluskal_enamine_5010_H11_id
WQHUYIXIKPTCBE-UHFFFAOYSA-N	WQHUYIXIKPTCBE	O=C1NCc2c(cc(C(=O)NCCCC(F)(F)F)cc2)N1	O=C1NCc2c(cc(C(=O)NCCCC(F)(F)F)cc2)N1	2-oxo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide	['2-oxo-N-(4,4,4-trifluorobutyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide']	301.103811	1.90397	missing	enamdisc	pluskal_enamine_5010_H11_id
AOSLILXFUYEZTM-UHFFFAOYSA-N	AOSLILXFUYEZTM	COc1ccc(-c2c(C)sc(C(=O)N3CCN(C(=O)c4cc(O)ccc4)CC3)c2)cc1	COc1ccc(-c2c(C)sc(C(=O)N3CCN(C(=O)c4cc(O)ccc4)CC3)c2)cc1	Z1007507134	['Z1007507134', '3-{4-[4-(4-methoxyphenyl)-5-methylthiophene-2-carbonyl]piperazine-1-carbonyl}phenol', 'Z1007507134', '3-{4-[4-(4-methoxyphenyl)-5-methylthiophene-2-carbonyl]piperazine-1-carbonyl}phenol', None]	436.145678	2.566950000000001	both	enamdisc	pluskal_enamine_5010_H11_id
VDHBSYXBVKOMEL-UHFFFAOYSA-N	VDHBSYXBVKOMEL	O=c1[nH]c(-c2ncccn2)nc2c1sc(-c1c(Cl)cc(Cl)cc1)c2	O=c1[nH]c(-c2ncccn2)nc2c1sc(-c1c(Cl)cc(Cl)cc1)c2	Z732628604	['Z732628604', '6-(2,4-dichlorophenyl)-2-(pyrimidin-2-yl)-3H,4H-thieno[3,2-d]pyrimidin-4-one', 'Z732628604', '6-(2,4-dichlorophenyl)-2-(pyrimidin-2-yl)-3H,4H-thieno[3,2-d]pyrimidin-4-one', None]	373.979587	4.126830000000002	positive	enamdisc	pluskal_enamine_5010_H12_id
SNHZFGYSSACCIN-UHFFFAOYSA-N	SNHZFGYSSACCIN	O=C(O)c1nc(N2CCN(c3ccc(F)cc3)CC2)ccc1	O=C(O)c1nc(N2CCN(c3ccc(F)cc3)CC2)ccc1	AKOS026802366	['AKOS026802366', 'Z969096250', '6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-2-carboxylic acid', 'AKOS026802366', '6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-2-carboxylic acid', None]	301.122655	1.42957	positive	enamdisc	pluskal_enamine_5010_H12_id
BESADSOBFGZQOR-UHFFFAOYSA-N	BESADSOBFGZQOR	Cc1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(C)[nH]1	Cc1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(C)[nH]1	Z1603236497	['Z1603236497', '6-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid', 'Z1603236497', '6-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid', None]	276.147393	1.7943099999999998	positive	enamdisc	pluskal_enamine_5010_H12_id
MFZXTRJVHMSVOB-UHFFFAOYSA-N	MFZXTRJVHMSVOB	CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1	CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1	Z2298723851	['Z2298723851', '2-hydroxy-2-methyl-4-phenyl-N-{[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}butanamide', 'Z2298723851', '2-hydroxy-2-methyl-4-phenyl-N-{[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}butanamide', None]	351.169525	1.3772599999999997	both	enamdisc	pluskal_enamine_5010_H12_id
GXDZYHUENAEKRY-UHFFFAOYSA-N	GXDZYHUENAEKRY	O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1	O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1	Z2109833344	['Z2109833344', '1-(4-chlorophenyl)-6-{4-[(oxolan-2-yl)methyl]-1,4-diazepane-1-carbonyl}-1H-1,3-benzodiazole', 'Z2109833344', '1-(4-chlorophenyl)-6-{4-[(oxolan-2-yl)methyl]-1,4-diazepane-1-carbonyl}-1H-1,3-benzodiazole', None]	438.182254	3.3326600000000024	positive	enamdisc	pluskal_enamine_5010_H12_id
KUAJFWUANONNHC-UHFFFAOYSA-N	KUAJFWUANONNHC	CCn1nc(C)cc1C(=O)Nc1nc2c(cc(OC)cc2)s1	CCn1nc(C)cc1C(=O)Nc1nc2c(cc(OC)cc2)s1	1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide	['1-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxamide']	316.099397	1.7011599999999998	both	enamdisc	pluskal_enamine_5010_H12_id
FLCZKEPMGZLEOO-XHAYOOOLSA-N	FLCZKEPMGZLEOO	O=C(Cc1c[nH]c2c1nccc2)NC1CC(Cn2cccn2)CC1O	O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O	Z3687012989	['Z3687012989', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-2-{1H-pyrrolo[3,2-b]pyridin-3-yl}acetamide', 'Z3687012989', 'rac-N-[(1R,2R)-2-hydroxy-4-[(1H-pyrazol-1-yl)methyl]cyclopentyl]-2-{1H-pyrrolo[3,2-b]pyridin-3-yl}acetamide', None]	339.169525	0.7746699999999991	both	enamdisc	pluskal_enamine_5010_H12_id
JPHFBOGYSVWKLD-UHFFFAOYSA-N	JPHFBOGYSVWKLD	CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1	CC1CCCC1NC(=O)N1CCC(Nc2nn3ccnc3cc2)C1	Z1760914806	['Z1760914806', '3-({imidazo[1,2-b]pyridazin-6-yl}amino)-N-(2-methylcyclopentyl)pyrrolidine-1-carboxamide', 'Z1760914806', '3-({imidazo[1,2-b]pyridazin-6-yl}amino)-N-(2-methylcyclopentyl)pyrrolidine-1-carboxamide', None]	328.201159	1.5188799999999991	both	enamdisc	pluskal_enamine_5010_H12_id
YLOFOMDRRTXFRK-UHFFFAOYSA-N	YLOFOMDRRTXFRK	Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1	Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1	3-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea	['3-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea']	374.135446	3.264470000000002	both	enamdisc	pluskal_enamine_5010_H13_id
AYVUUHARTQJGJE-UHFFFAOYSA-N	AYVUUHARTQJGJE	O=C(CCC1CCNC1)Nc1ccc(-c2nccs2)cc1	O=C(CCC1CCNC1)Nc1ccc(-c2nccs2)cc1	AKOS020302357	['AKOS020302357', 'Z1470838860', '3-(pyrrolidin-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide', 'AKOS020302357', '3-(pyrrolidin-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide', None]	301.124883	2.37767	both	enamdisc	pluskal_enamine_5010_H13_id
HCHFLKSPKOSKLT-UHFFFAOYSA-N	HCHFLKSPKOSKLT	CN(C)CCn1ccc(NC(=O)C2CC23CCCC3)n1	CN(C)CCn1ccc(NC(=O)C2CC23CCCC3)n1	Z1324458216	['Z1324458216', 'N-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-3-yl}spiro[2.4]heptane-1-carboxamide', 'Z1324458216', 'N-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-3-yl}spiro[2.4]heptane-1-carboxamide', None]	276.195011	1.5828899999999992	positive	enamdisc	pluskal_enamine_5010_H13_id
NAKAYZADZQCLAK-UHFFFAOYSA-N	NAKAYZADZQCLAK	COc1cc(C2(F)CCN(C(=O)c3cn(-c4cn(C)nc4)c(=O)cc3)CC2)cc(OC)c1	COc1cc(C2(F)CCN(C(=O)c3cn(-c4cn(C)nc4)c(=O)cc3)CC2)cc(OC)c1	Z2017479084	['Z2017479084', '5-[4-(3,5-dimethoxyphenyl)-4-fluoropiperidine-1-carbonyl]-1-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-one', 'Z2017479084', '5-[4-(3,5-dimethoxyphenyl)-4-fluoropiperidine-1-carbonyl]-1-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydropyridin-2-one', None]	440.185983	2.36484	both	enamdisc	pluskal_enamine_5010_H13_id
VLSNFPCKKCMRSN-UHFFFAOYSA-N	VLSNFPCKKCMRSN	Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1	Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1	Z1232629476	['Z1232629476', '6,7-difluoro-2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]quinoxaline', 'Z1232629476', '6,7-difluoro-2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]quinoxaline', None]	316.113568	2.6274700000000006	positive	enamdisc	pluskal_enamine_5010_H13_id
JONOBQMXCPIUOD-UHFFFAOYSA-N	JONOBQMXCPIUOD	COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1	COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1	Z815811118	['Z815811118', 'N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine', 'Z815811118', 'N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine', None]	339.169525	1.195649999999999	both	enamdisc	pluskal_enamine_5010_H13_id
BIIMSAMYEVCDRN-UHFFFAOYSA-N	BIIMSAMYEVCDRN	Cc1nn(C(F)F)c(C)c1CC(=O)NCCC1CCN(C)CC1	Cc1nn(C(F)F)c(C)c1CC(=O)NCCC1CCN(C)CC1	Z985569410	['Z985569410', '2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide', 'Z985569410', '2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide', None]	328.207468	2.12151	positive	enamdisc	pluskal_enamine_5010_H13_id
XNOQYSKQLCTLCS-UHFFFAOYSA-N	XNOQYSKQLCTLCS	O=C(c1cc(NCc2cn3nccc3nc2)ccc1)N1CCCC(O)C1	O=C(c1cc(NCc2cn3nccc3nc2)ccc1)N1CCCC(O)C1	1-{3-[({pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]benzoyl}piperidin-3-ol	['1-{3-[({pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]benzoyl}piperidin-3-ol']	351.169525	1.23406	both	enamdisc	pluskal_enamine_5010_H13_id
HGPZLJPTBVVXEY-UHFFFAOYSA-N	HGPZLJPTBVVXEY	COc1ncnc(NC(=O)N2CCc3c(c(F)ccc3)C2C)c1	COc1ncnc(NC(=O)N2CCc3c(c(F)ccc3)C2C)c1	Z1646842526	['Z1646842526', '8-fluoro-N-(6-methoxypyrimidin-4-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z1646842526', '8-fluoro-N-(6-methoxypyrimidin-4-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	316.133554	1.82306	positive	enamdisc	pluskal_enamine_5010_H14_id
PLHGEJJIFJBALA-UHFFFAOYSA-N	PLHGEJJIFJBALA	O=S(=O)(NC1CCCc2ccccc21)c1c[nH]nc1	O=S(=O)(NC1CCCc2ccccc21)c1c[nH]nc1	AKOS010498014	"['AKOS010498014' 'Z799958578'
 'N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-4-sulfonamide']"	277.088498	1.54817	negative	enamdisc	pluskal_enamine_5010_H14_id
BAMWDMJFQCIJSL-UHFFFAOYSA-N	BAMWDMJFQCIJSL	C[S+]([O-])CCNC(=O)c1cn2ncc(Br)c2cc1	C[S+]([O-])CCNC(=O)c1cn2ncc(Br)c2cc1	3-bromo-N-(2-methanesulfinylethyl)pyrazolo[1,5-a]pyridine-6-carboxamide	['3-bromo-N-(2-methanesulfinylethyl)pyrazolo[1,5-a]pyridine-6-carboxamide']	328.98336	0.9361800000000002	both	enamdisc	pluskal_enamine_5010_H14_id
HMPFGVIQGQZBNM-UHFFFAOYSA-N	HMPFGVIQGQZBNM	Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	Z1092322498	['Z1092322498', 'N-(3-cyclopropyl-4-methyl-1H-pyrazol-5-yl)-4-(pyrrolidine-1-sulfonyl)benzamide', 'Z1092322498', 'N-(3-cyclopropyl-4-methyl-1H-pyrazol-5-yl)-4-(pyrrolidine-1-sulfonyl)benzamide', None]	374.141262	1.97957	both	enamdisc	pluskal_enamine_5010_H14_id
FJARKTKHMYPSGA-UHFFFAOYSA-N	FJARKTKHMYPSGA	COc1ncc(CNC(=O)NC2CCC(c3ccccc3)CC2)cc1	COc1ncc(CNC(=O)NC2CCC(c3ccccc3)CC2)cc1	Z369953778	['Z369953778', '3-[(6-methoxypyridin-3-yl)methyl]-1-(4-phenylcyclohexyl)urea', 'Z369953778', '3-[(6-methoxypyridin-3-yl)methyl]-1-(4-phenylcyclohexyl)urea', None]	339.194677	3.0439700000000016	both	enamdisc	pluskal_enamine_5010_H14_id
QDMYWUGOTVGEGI-UHFFFAOYSA-N	QDMYWUGOTVGEGI	O=C(c1noc2c1CCCC2)N1CCn2c(Cc3cc(Br)ccc3)nnc2C1	O=C(c1noc2c1CCCC2)N1CCn2c(Cc3cc(Br)ccc3)nnc2C1	Z1915934200	['Z1915934200', '3-{3-[(3-bromophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole', 'Z1915934200', '3-{3-[(3-bromophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole', None]	441.080037	2.825940000000001	both	enamdisc	pluskal_enamine_5010_H14_id
YJDMYJCOLKIYMG-UHFFFAOYSA-N	YJDMYJCOLKIYMG	Cc1c(NC(=O)c2nc3c(cc2)[nH]nc3)ccc(C(=O)NCC(C)C)c1	Cc1c(NC(=O)c2nc3c(cc2)[nH]nc3)ccc(C(=O)NCC(C)C)c1	N-{2-methyl-4-[(2-methylpropyl)carbamoyl]phenyl}-1H-pyrazolo[4,3-b]pyridine-5-carboxamide	['N-{2-methyl-4-[(2-methylpropyl)carbamoyl]phenyl}-1H-pyrazolo[4,3-b]pyridine-5-carboxamide']	351.169525	1.9312599999999995	both	enamdisc	pluskal_enamine_5010_H14_id
MOYQAJUVTWAQAY-UHFFFAOYSA-N	MOYQAJUVTWAQAY	CC1COC(CO)CN1C(=O)c1ccc(-c2c[nH]nc2)cc1	CC1COC(CO)CN1C(=O)c1ccc(-c2c[nH]nc2)cc1	Z3193057614	['Z3193057614', '{5-methyl-4-[4-(1H-pyrazol-4-yl)benzoyl]morpholin-2-yl}methanol', 'Z3193057614', '{5-methyl-4-[4-(1H-pyrazol-4-yl)benzoyl]morpholin-2-yl}methanol', None]	301.142641	0.8637699999999994	positive	enamdisc	pluskal_enamine_5010_H14_id
FIILUHRBZAMBRY-UHFFFAOYSA-N	FIILUHRBZAMBRY	CCC(=O)N1CCCN(C(C)C(=O)Nc2c(C)c(Cl)ccc2)CC1	CCC(=O)N1CCCN(C(C)C(=O)Nc2c(C)c(Cl)ccc2)CC1	Z729644822	['Z729644822', 'N-(3-chloro-2-methylphenyl)-2-(4-propanoyl-1,4-diazepan-1-yl)propanamide', 'Z729644822', 'N-(3-chloro-2-methylphenyl)-2-(4-propanoyl-1,4-diazepan-1-yl)propanamide', None]	351.171355	2.484400000000001	positive	enamdisc	pluskal_enamine_5010_H15_id
NLVKCOZBUNCIDB-UHFFFAOYSA-N	NLVKCOZBUNCIDB	Cc1cc(C)c(NC(=O)CN2CCN(c3nnccc3)CC2)c(C)c1	Cc1cc(C)c(NC(=O)CN2CCN(c3nnccc3)CC2)c(C)c1	Z1002958772	['Z1002958772', '2-[4-(pyridazin-3-yl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide', 'Z1002958772', '2-[4-(pyridazin-3-yl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide', None]	339.20591	1.2372100000000004	positive	enamdisc	pluskal_enamine_5010_H15_id
WNKDOAWVIGRELD-UHFFFAOYSA-N	WNKDOAWVIGRELD	CCC(C)n1ncc2c(-c3nc(-c4cnc5cnccn45)no3)cc(C)nc21	CCC(C)n1ncc2c(-c3nc(-c4cnc5cnccn45)no3)cc(C)nc21	Z1891239149	['Z1891239149', '5-[1-(butan-2-yl)-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl]-3-{imidazo[1,2-a]pyrazin-3-yl}-1,2,4-oxadiazole', 'Z1891239149', '5-[1-(butan-2-yl)-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl]-3-{imidazo[1,2-a]pyrazin-3-yl}-1,2,4-oxadiazole', None]	374.160357	2.01304	positive	enamdisc	pluskal_enamine_5010_H15_id
DJFLJKCQIJOQCA-UHFFFAOYSA-N	DJFLJKCQIJOQCA	Cc1c(C(=O)NCC2(c3cn(C)nc3)CCCO2)ccnn1	Cc1c(C(=O)NCC2(c3cn(C)nc3)CCCO2)ccnn1	Z2965682696	['Z2965682696', '3-methyl-N-{[2-(1-methyl-1H-pyrazol-4-yl)oxolan-2-yl]methyl}pyridazine-4-carboxamide', 'Z2965682696', '3-methyl-N-{[2-(1-methyl-1H-pyrazol-4-yl)oxolan-2-yl]methyl}pyridazine-4-carboxamide', None]	301.153875	0.7900899999999995	both	enamdisc	pluskal_enamine_5010_H15_id
QKZGVOQTTHNFPB-QMMMGPOBSA-N	QKZGVOQTTHNFPB	CN(CC(O)CO)C(=O)c1cc(F)c(C(F)F)cc1	CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1	Z2958194368	['Z2958194368', '4-(difluoromethyl)-N-[(2S)-2,3-dihydroxypropyl]-3-fluoro-N-methylbenzamide', 'Z2958194368', '4-(difluoromethyl)-N-[(2S)-2,3-dihydroxypropyl]-3-fluoro-N-methylbenzamide', None]	277.092578	1.0790800000000005	both	enamdisc	pluskal_enamine_5010_H15_id
LIUARCIHKVMOIZ-UHFFFAOYSA-N	LIUARCIHKVMOIZ	Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1	Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1	AKOS010246072	['AKOS010246072', 'Z728875032', '2-[4-[(4-chloro-2-methylphenyl)sulfonylamino]pyrazol-1-yl]acetic acid', '2-[4-(4-chloro-2-methylbenzenesulfonamido)-1H-pyrazol-1-yl]acetic acid', 'AKOS010246072', '2-[4-(4-chloro-2-methylbenzenesulfonamido)-1H-pyrazol-1-yl]acetic acid', None]	329.023705	1.1869899999999995	negative	enamdisc	pluskal_enamine_5010_H15_id
KCWQRVIEDFRCNR-UHFFFAOYSA-N	KCWQRVIEDFRCNR	COc1c(OC)cc2[nH]c(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)nc2c1	COc1c(OC)cc2[nH]c(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)nc2c1	Z1185196291	['Z1185196291', 'N-(5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide', 'Z1185196291', 'N-(5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide', None]	441.144847	0.3363400000000012	both	enamdisc	pluskal_enamine_5010_H15_id
PPYAKNWWMNHPKL-UHFFFAOYSA-N	PPYAKNWWMNHPKL	CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1	CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1	AKOS033029715	['AKOS033029715', 'Z1085223282', 'N-(1-ethylpiperidin-4-yl)-2-(pyridin-2-yl)-1,3-thiazole-5-carboxamide', 'AKOS033029715', 'N-(1-ethylpiperidin-4-yl)-2-(pyridin-2-yl)-1,3-thiazole-5-carboxamide', None]	316.135782	1.98447	positive	enamdisc	pluskal_enamine_5010_H15_id
DUSDQOKZYULFTN-UHFFFAOYSA-N	DUSDQOKZYULFTN	COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1	COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1	Z2782449409	['Z2782449409', 'N-(2-methoxyethanesulfonyl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide', 'Z2782449409', 'N-(2-methoxyethanesulfonyl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide', None]	329.065712	0.5005900000000003	both	enamdisc	pluskal_enamine_5010_H16_id
MESWBBNCXJZGKR-UHFFFAOYSA-N	MESWBBNCXJZGKR	COc1ccc(CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)C2CC2)cc1	COc1ccc(CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)C2CC2)cc1	Z425069744	['Z425069744', 'N-cyclopropyl-4-[(2-fluorophenyl)sulfamoyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide', 'Z425069744', 'N-cyclopropyl-4-[(2-fluorophenyl)sulfamoyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide', None]	443.131505	2.7075500000000003	both	enamdisc	pluskal_enamine_5010_H16_id
MHWZRUVOBJRMGL-UHFFFAOYSA-N	MHWZRUVOBJRMGL	c1cc(CNC(c2ncc[nH]2)C2CCCCC2)cc(N2CCCC2)n1	c1cc(CNC(c2ncc[nH]2)C2CCCCC2)cc(N2CCCC2)n1	Z2071731008	['Z2071731008', '[cyclohexyl(1H-imidazol-2-yl)methyl]({[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl})amine', 'Z2071731008', '[cyclohexyl(1H-imidazol-2-yl)methyl]({[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl})amine', None]	339.242296	3.3260700000000023	both	enamdisc	pluskal_enamine_5010_H16_id
VLWFNXXFCKQIKF-UHFFFAOYSA-N	VLWFNXXFCKQIKF	O=C(CN1CCCCCCC1=O)NC(c1ccccc1)c1ccccn1	O=C(CN1CCCCCCC1=O)NC(c1ccccc1)c1ccccn1	2-(2-oxoazocan-1-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide	['2-(2-oxoazocan-1-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide']	351.194677	2.970480000000001	positive	enamdisc	pluskal_enamine_5010_H16_id
NZDIOQXHTWKKQC-UHFFFAOYSA-N	NZDIOQXHTWKKQC	CCCCCC(=O)N1CCS(=O)(=O)CC1C(=O)O	CCCCCC(=O)N1CCS(=O)(=O)CC1C(=O)O	4-Hexanoyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid	['4-Hexanoyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid', 'Z2376895846', '4-hexanoyl-1,1-dioxo-1lambda6-thiomorpholine-3-carboxylic acid', '4-Hexanoyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid', '4-hexanoyl-1,1-dioxo-1lambda6-thiomorpholine-3-carboxylic acid', None]	277.098394	0.2769000000000001	negative	enamdisc	pluskal_enamine_5010_H16_id
HGZNAPRDMBCSQP-UHFFFAOYSA-N	HGZNAPRDMBCSQP	CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1	CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1	Z785189260	['Z785189260', 'N,N-dimethyl-6-{[(4-phenyloxan-4-yl)methyl]amino}pyridine-3-sulfonamide', 'Z785189260', 'N,N-dimethyl-6-{[(4-phenyloxan-4-yl)methyl]amino}pyridine-3-sulfonamide', None]	375.161663	1.94887	both	enamdisc	pluskal_enamine_5010_H16_id
ABTYJJAVFPXGGG-UHFFFAOYSA-N	ABTYJJAVFPXGGG	CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O	CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O	1-methyl-3-[methyl({[2-(phenylamino)-1,3-thiazol-4-yl]methyl})amino]pyrrolidin-2-one	['1-methyl-3-[methyl({[2-(phenylamino)-1,3-thiazol-4-yl]methyl})amino]pyrrolidin-2-one']	316.135782	1.73327	positive	enamdisc	pluskal_enamine_5010_H16_id
HNLJOVAPLNLSHL-STQMWFEESA-N	HNLJOVAPLNLSHL	Cn1nncc1NC(=O)N1CC(O)C(Cc2ccccc2)C1	Cn1nncc1NC(=O)N1C[C@H](Cc2ccccc2)[C@@H](O)C1	rac-(3R,4S)-3-benzyl-4-hydroxy-N-(1-methyl-1H-1,2,3-triazol-5-yl)pyrrolidine-1-carboxamide	['rac-(3R,4S)-3-benzyl-4-hydroxy-N-(1-methyl-1H-1,2,3-triazol-5-yl)pyrrolidine-1-carboxamide']	301.153875	0.4470799999999995	both	enamdisc	pluskal_enamine_5010_H16_id
DDJFVVSRGCYCJN-UHFFFAOYSA-N	DDJFVVSRGCYCJN	Cc1n[nH]c(C)c1C1CCCN1C(=O)NCCc1c[nH]c2ccccc12	Cc1n[nH]c(C)c1C1CCCN1C(=O)NCCc1c[nH]c2ccccc12	Z1589946986	['Z1589946986', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-1-carboxamide', 'Z1589946986', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-1-carboxamide', None]	351.20591	2.9497800000000014	both	enamdisc	pluskal_enamine_5010_H17_id
IIAKFCSDHGXYBQ-UHFFFAOYSA-N	IIAKFCSDHGXYBQ	Cn1nccc1CNC(=O)C1CCCCN1C(=O)c1ccco1	Cn1nccc1CNC(=O)C1CCCCN1C(=O)c1ccco1	AKOS034578626	['AKOS034578626', 'Z764993010', '1-(furan-2-carbonyl)-N-[(2-methylpyrazol-3-yl)methyl]piperidine-2-carboxamide', '1-(furan-2-carbonyl)-N-[(1-methyl-1H-pyrazol-5-yl)methyl]piperidine-2-carboxamide', 'AKOS034578626', '1-(furan-2-carbonyl)-N-[(1-methyl-1H-pyrazol-5-yl)methyl]piperidine-2-carboxamide', None]	316.15354	1.214779999999999	positive	enamdisc	pluskal_enamine_5010_H17_id
VJDPOZLOPSBIHO-UHFFFAOYSA-N	VJDPOZLOPSBIHO	CC(=O)NC1CCN(C(=O)c2cnc(C(=O)O)cc2)C1	CC(=O)NC1CCN(C(=O)c2cnc(C(=O)O)cc2)C1	Z1650100649	['Z1650100649', '5-(3-acetamidopyrrolidine-1-carbonyl)pyridine-2-carboxylic acid', 'Z1650100649', '5-(3-acetamidopyrrolidine-1-carbonyl)pyridine-2-carboxylic acid', None]	277.106256	0.0209800000000003	both	enamdisc	pluskal_enamine_5010_H17_id
BTLZYGGGOLRZKH-UHFFFAOYSA-N	BTLZYGGGOLRZKH	Cc1nn(C)c2c1c(C(=O)NCc1ccccc1Cn1cncn1)cc(-c1cccs1)n2	Cc1nn(C)c2c1c(C(=O)NCc1ccccc1Cn1cncn1)cc(-c1cccs1)n2	Z367035116	['Z367035116', '1,3-dimethyl-6-(thiophen-2-yl)-N-({2-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', 'Z367035116', '1,3-dimethyl-6-(thiophen-2-yl)-N-({2-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}methyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide', None]	443.152829	2.547740000000001	both	enamdisc	pluskal_enamine_5010_H17_id
IAOAONGWXKGCEU-MRXNPFEDSA-N	IAOAONGWXKGCEU	O=C(CN1CCCC1CO)NCC1(N2CCOCC2)CCCCC1	O=C(CN1CCC[C@@H]1CO)NCC1(N2CCOCC2)CCCCC1	CHEMBL4892402	['CHEMBL4892402', 'Z915978808', '2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide', '2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide', 'CHEMBL4892402', '2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide', None]	339.252192	0.5944000000000011	positive	enamdisc	pluskal_enamine_5010_H17_id
SKCCTHPXFZWKKT-UHFFFAOYSA-N	SKCCTHPXFZWKKT	CCn1c(C)nnc1CN1CCCCC1CS(N)(=O)=O	CCn1c(C)nnc1CN1CCCCC1CS(N)(=O)=O	Z1525862111	['Z1525862111', '{1-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-2-yl}methanesulfonamide', 'Z1525862111', '{1-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-2-yl}methanesulfonamide', None]	301.157246	0.1400000000000011	both	enamdisc	pluskal_enamine_5010_H17_id
YQYSMRMXMYOEOS-UHFFFAOYSA-N	YQYSMRMXMYOEOS	O=C(C1CCCN1S(=O)(=O)c1cccs1)N1CCNCC1	O=C(C1CCCN1S(=O)(=O)c1cccs1)N1CCNCC1	AKOS010424077	['AKOS010424077', 'Z763461218', 'piperazin-1-yl-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone', '1-[1-(thiophene-2-sulfonyl)pyrrolidine-2-carbonyl]piperazine', 'AKOS010424077', '1-[1-(thiophene-2-sulfonyl)pyrrolidine-2-carbonyl]piperazine', None]	329.086783	0.2249899999999998	positive	enamdisc	pluskal_enamine_5010_H17_id
SGQFFFMQNSBRIG-UHFFFAOYSA-N	SGQFFFMQNSBRIG	COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1	COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1	Z1419934591	['Z1419934591', 'N-[2-(4-acetylpiperazin-1-yl)-6-methoxypyridin-3-yl]-2-oxopiperidine-4-carboxamide', 'Z1419934591', 'N-[2-(4-acetylpiperazin-1-yl)-6-methoxypyridin-3-yl]-2-oxopiperidine-4-carboxamide', None]	375.190654	-1.0002299999999955	both	enamdisc	pluskal_enamine_5010_H17_id
IDLRNDSPXSQLDC-UHFFFAOYSA-N	IDLRNDSPXSQLDC	CCOC1CC(CNC(=O)N(C)Cc2cccc(C)c2)(N2CCOCC2)C1	CCOC1CC(CNC(=O)N(C)Cc2cccc(C)c2)(N2CCOCC2)C1	Z1884569475	['Z1884569475', '3-{[3-ethoxy-1-(morpholin-4-yl)cyclobutyl]methyl}-1-methyl-1-[(3-methylphenyl)methyl]urea', 'Z1884569475', '3-{[3-ethoxy-1-(morpholin-4-yl)cyclobutyl]methyl}-1-methyl-1-[(3-methylphenyl)methyl]urea', None]	375.252192	2.2969	positive	enamdisc	pluskal_enamine_5010_H18_id
RCHYSPZMRNVKEQ-UHFFFAOYSA-N	RCHYSPZMRNVKEQ	CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O	CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O	Z1891706165	['Z1891706165', '3-methyl-1-(2-phenoxyacetyl)piperidine-2-carboxylic acid', 'Z1891706165', '3-methyl-1-(2-phenoxyacetyl)piperidine-2-carboxylic acid', None]	277.131408	1.31469	both	enamdisc	pluskal_enamine_5010_H18_id
QAGISJOOTILOKJ-UHFFFAOYSA-N	QAGISJOOTILOKJ	COCC(Nc1cc2c(cc1)nc(C1CC1)o2)C1CCOCC1	COCC(Nc1cc2c(cc1)nc(C1CC1)o2)C1CCOCC1	AKOS033588068	"['AKOS033588068' 'Z1782417973'
 '2-cyclopropyl-N-[2-methoxy-1-(oxan-4-yl)ethyl]-1,3-benzoxazol-6-amine']"	316.178693	2.694960000000001	positive	enamdisc	pluskal_enamine_5010_H18_id
PGTJUJOKRFHAEG-UHFFFAOYSA-N	PGTJUJOKRFHAEG	Cc1cc(C(=O)N2CCCN(c3cc(Cl)c(Cl)cc3)CC2)n[nH]1	Cc1cc(C(=O)N2CCCN(c3cc(Cl)c(Cl)cc3)CC2)n[nH]1	AKOS033426540	['AKOS033426540', 'Z1558403772', '1-(3,4-dichlorophenyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepane', 'AKOS033426540', '1-(3,4-dichlorophenyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepane', None]	352.085767	2.887390000000001	both	enamdisc	pluskal_enamine_5010_H18_id
BWNZURDHGDBEQP-UHFFFAOYSA-N	BWNZURDHGDBEQP	Cc1nn(CC(F)F)c(C)c1C(=O)N(C)C1CCCOC1	Cc1nn(CC(F)F)c(C)c1C(=O)N(C)C1CCCOC1	Z2087967232	['Z2087967232', '1-(2,2-difluoroethyl)-N,3,5-trimethyl-N-(oxan-3-yl)-1H-pyrazole-4-carboxamide', 'Z2087967232', '1-(2,2-difluoroethyl)-N,3,5-trimethyl-N-(oxan-3-yl)-1H-pyrazole-4-carboxamide', None]	301.160183	1.85191	positive	enamdisc	pluskal_enamine_5010_H18_id
RGAMOGSNZKBVCK-UHFFFAOYSA-N	RGAMOGSNZKBVCK	COc1cc(OC)c(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1	COc1cc(OC)c(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1	Z45524933	['Z45524933', '1-(2,4-dimethoxybenzenesulfonyl)piperidine-4-carboxylic acid', 'Z45524933', '1-(2,4-dimethoxybenzenesulfonyl)piperidine-4-carboxylic acid', None]	329.093308	0.1562700000000001	negative	enamdisc	pluskal_enamine_5010_H18_id
KZXIJWHIIODLRD-UHFFFAOYSA-N	KZXIJWHIIODLRD	Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1	Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1	5-[1-(3-fluoro-5-methylbenzenesulfonyl)piperidin-3-yl]-2,3-dihydro-1H-1,2,4-triazol-3-one	['5-[1-(3-fluoro-5-methylbenzenesulfonyl)piperidin-3-yl]-2,3-dihydro-1H-1,2,4-triazol-3-one']	340.10054	1.79628	both	enamdisc	pluskal_enamine_5010_H18_id
WCCUDKXWPJYTKM-UHFFFAOYSA-N	WCCUDKXWPJYTKM	Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(CC=Cc4ccccc4)CC3)c2C)n1	Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(CC=Cc4ccccc4)CC3)c2C)n1	2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-[4-(3-phenylprop-2-en-1-yl)piperazin-1-yl]ethan-1-one	['2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-[4-(3-phenylprop-2-en-1-yl)piperazin-1-yl]ethan-1-one']	444.26376	2.777810000000001	positive	enamdisc	pluskal_enamine_5010_H18_id
JEXFRSQGGBMTJS-UHFFFAOYSA-N	JEXFRSQGGBMTJS	O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CCC2C(CCC(=O)N2C2CC2)C1	O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CCC2C(CCC(=O)N2C2CC2)C1	Z1544437419	['Z1544437419', '1-cyclopropyl-6-{1-[(2-fluorophenyl)methyl]-1H-indole-2-carbonyl}-decahydro-1,6-naphthyridin-2-one', 'Z1544437419', '1-cyclopropyl-6-{1-[(2-fluorophenyl)methyl]-1H-indole-2-carbonyl}-decahydro-1,6-naphthyridin-2-one', None]	445.216555	3.906360000000003	positive	enamdisc	pluskal_enamine_5010_H19_id
JRKOFMWORMBZKK-UHFFFAOYSA-N	JRKOFMWORMBZKK	COc1c(Cl)cc(NC(=O)c2c(C)n(-c3ccccn3)nc2)cc1Cl	COc1c(Cl)cc(NC(=O)c2c(C)n(-c3ccccn3)nc2)cc1Cl	N-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide	['N-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide']	376.049381	3.000970000000001	both	enamdisc	pluskal_enamine_5010_H19_id
LMXUDDWZIUSMIQ-UHFFFAOYSA-N	LMXUDDWZIUSMIQ	Cc1cc(C(C)C)nc(N2CCC(CC(=O)O)CC2)n1	Cc1cc(C(C)C)nc(N2CCC(CC(=O)O)CC2)n1	2-{1-[4-methyl-6-(propan-2-yl)pyrimidin-2-yl]piperidin-4-yl}acetic acid	['2-{1-[4-methyl-6-(propan-2-yl)pyrimidin-2-yl]piperidin-4-yl}acetic acid']	277.179027	2.10949	positive	enamdisc	pluskal_enamine_5010_H19_id
KHNCICQOBGVXAC-UHFFFAOYSA-N	KHNCICQOBGVXAC	CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1	CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1	AKOS033052021	['AKOS033052021', 'Z1104742270', '2-cyclopropyl-N-{4-[(methylcarbamoyl)methyl]phenyl}pyrrolidine-1-carboxamide', 'AKOS033052021', '2-cyclopropyl-N-{4-[(methylcarbamoyl)methyl]phenyl}pyrrolidine-1-carboxamide', None]	301.179027	1.94608	both	enamdisc	pluskal_enamine_5010_H19_id
JELSINSNVKXMAU-UHFFFAOYSA-N	JELSINSNVKXMAU	COc1cc(CC(=O)O)c(S(=O)(=O)N(C)C2CCOC2)cc1	COc1cc(CC(=O)O)c(S(=O)(=O)N(C)C2CCOC2)cc1	Z1541699591	['Z1541699591', '2-{5-methoxy-2-[methyl(oxolan-3-yl)sulfamoyl]phenyl}acetic acid', 'Z1541699591', '2-{5-methoxy-2-[methyl(oxolan-3-yl)sulfamoyl]phenyl}acetic acid', None]	329.093308	0.1065700000000007	both	enamdisc	pluskal_enamine_5010_H19_id
MDCSHNOEMRGKJT-UHFFFAOYSA-N	MDCSHNOEMRGKJT	CCc1cc2c(Nc3ccc(CN4CCCC4=O)cc3)ncnc2s1	CCc1cc2c(Nc3ccc(CN4CCCC4=O)cc3)ncnc2s1	AKOS034503349	['AKOS034503349', 'Z645905902', '1-[[4-[(6-Ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]pyrrolidin-2-one', '1-{[4-({6-ethylthieno[2,3-d]pyrimidin-4-yl}amino)phenyl]methyl}pyrrolidin-2-one', 'AKOS034503349', '1-{[4-({6-ethylthieno[2,3-d]pyrimidin-4-yl}amino)phenyl]methyl}pyrrolidin-2-one', None]	352.135782	2.820640000000001	both	enamdisc	pluskal_enamine_5010_H19_id
YSHHUUAEWHCULL-UHFFFAOYSA-N	YSHHUUAEWHCULL	O=C(O)C1CCCN1Cc1coc(-c2ccccc2C(F)(F)F)n1	O=C(O)C1CCCN1Cc1coc(-c2ccccc2C(F)(F)F)n1	AKOS034031852	['AKOS034031852', 'Z2790690092', '1-[[2-[2-(Trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylic acid', '1-({2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-2-carboxylic acid', 'AKOS034031852', '1-({2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-2-carboxylic acid', None]	340.103477	2.919960000000001	positive	enamdisc	pluskal_enamine_5010_H19_id
KICHUHFNXKZPKI-UHFFFAOYSA-N	KICHUHFNXKZPKI	CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1	CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1	AKOS033070713	['AKOS033070713', 'Z1131818247', '1-{1-[4-(dimethylamino)pyridine-2-carbonyl]piperidin-4-yl}pyrrolidin-2-one', 'AKOS033070713', '1-{1-[4-(dimethylamino)pyridine-2-carbonyl]piperidin-4-yl}pyrrolidin-2-one', None]	316.189926	0.9392799999999996	positive	enamdisc	pluskal_enamine_5010_H19_id
NGJFFGHMVBZPSW-UHFFFAOYSA-N	NGJFFGHMVBZPSW	CC(C)c1ncncc1C(=O)NC1CCOC(C)(C)C1	CC(C)c1ncncc1C(=O)NC1CCOC(C)(C)C1	Z1510955125	['Z1510955125', 'N-(2,2-dimethyloxan-4-yl)-4-(propan-2-yl)pyrimidine-5-carboxamide', 'Z1510955125', 'N-(2,2-dimethyloxan-4-yl)-4-(propan-2-yl)pyrimidine-5-carboxamide', None]	277.179027	2.17798	positive	enamdisc	pluskal_enamine_5010_H20_id
OPKQASGMAYXVJW-UHFFFAOYSA-N	OPKQASGMAYXVJW	O=C(NCc1nc2c(cccn2)[nH]1)c1csc(C2CCCO2)n1	O=C(NCc1nc2c(cccn2)[nH]1)c1csc(C2CCCO2)n1	Z1820617636	['Z1820617636', 'N-({3H-imidazo[4,5-b]pyridin-2-yl}methyl)-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide', 'Z1820617636', 'N-({3H-imidazo[4,5-b]pyridin-2-yl}methyl)-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide', None]	329.094646	1.6033500000000005	both	enamdisc	pluskal_enamine_5010_H20_id
AGPIIRVQZLVKKI-UHFFFAOYSA-N	AGPIIRVQZLVKKI	Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cc(Br)ccc1	Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cc(Br)ccc1	2-[2-(3-bromophenyl)pyrrolidin-1-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide	['2-[2-(3-bromophenyl)pyrrolidin-1-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide']	376.089873	3.0199000000000016	positive	enamdisc	pluskal_enamine_5010_H20_id
QLDDZLWQPBPSTF-UHFFFAOYSA-N	QLDDZLWQPBPSTF	CC(C)n1cc(NC(=O)c2n[nH]c(C3CCCCC3)c2)cn1	CC(C)n1cc(NC(=O)c2n[nH]c(C3CCCCC3)c2)cn1	AKOS033400233	['AKOS033400233', 'Z1528046006', '3-cyclohexyl-N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxamide', 'AKOS033400233', '3-cyclohexyl-N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxamide', None]	301.19026	2.9970700000000017	both	enamdisc	pluskal_enamine_5010_H20_id
LBWZQFZHOKUVEZ-UHFFFAOYSA-N	LBWZQFZHOKUVEZ	CC(O)(CNC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)c1ccccc1	CC(O)(CNC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)c1ccccc1	Z2954417634	['Z2954417634', 'N-(2-hydroxy-2-phenylpropyl)-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide', 'Z2954417634', 'N-(2-hydroxy-2-phenylpropyl)-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide', None]	340.103477	2.766960000000001	both	enamdisc	pluskal_enamine_5010_H20_id
WODBHRKIORVOJC-UHFFFAOYSA-N	WODBHRKIORVOJC	CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C	CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C	Z1499624161	['Z1499624161', '1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine', 'Z1499624161', '1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-[(1H-1,2,3-triazol-1-yl)methyl]piperidine', None]	316.201159	1.49961	positive	enamdisc	pluskal_enamine_5010_H20_id
PCZXGNNEZUYFRZ-UHFFFAOYSA-N	PCZXGNNEZUYFRZ	Cc1cc(F)c(-n2nc(C(=O)Nc3cccc(C4(C)NC(=O)NC4=O)c3)c3c2CCC3)cc1	Cc1cc(F)c(-n2nc(C(=O)Nc3cccc(C4(C)NC(=O)NC4=O)c3)c3c2CCC3)cc1	Z1147775494	['Z1147775494', '1-(2-fluoro-4-methylphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', 'Z1147775494', '1-(2-fluoro-4-methylphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', None]	447.170668	2.27125	both	enamdisc	pluskal_enamine_5010_H20_id
DTRPSVBSYRQVQC-UHFFFAOYSA-N	DTRPSVBSYRQVQC	NC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1	NC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1	Oprea1_681249	"['Oprea1_681249', 'AKOS022145766', 'Z2295853649', ""2'-(4-carbamoylpiperidine-1-carbonyl)-[1,1'-biphenyl]-2-carboxylic acid"", 'Oprea1_681249', ""2'-(4-carbamoylpiperidine-1-carbonyl)-[1,1'-biphenyl]-2-carboxylic acid"", None]"	352.142307	1.89986	both	enamdisc	pluskal_enamine_5010_H20_id
FWSUBVMHDNQXHF-UHFFFAOYSA-N	FWSUBVMHDNQXHF	CCN1CCN(C2CCN(C(=O)CCc3ccccn3)C2)CC1	CCN1CCN(C2CCN(C(=O)CCc3ccccn3)C2)CC1	1-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one	['1-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one']	316.226312	1.1978899999999997	positive	enamdisc	pluskal_enamine_5010_H21_id
GEYKWVXAECNTKP-UHFFFAOYSA-N	GEYKWVXAECNTKP	CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1	CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1	Z1409449217	['Z1409449217', '2-(4-bromophenyl)-N-(1-ethyl-1H-pyrazol-4-yl)-2-(pyrrolidin-1-yl)acetamide', 'Z1409449217', '2-(4-bromophenyl)-N-(1-ethyl-1H-pyrazol-4-yl)-2-(pyrrolidin-1-yl)acetamide', None]	376.089873	3.005780000000001	positive	enamdisc	pluskal_enamine_5010_H21_id
KAALZNMLLYIHRH-UHFFFAOYSA-N	KAALZNMLLYIHRH	Cc1nccc(NC(=O)NC2CC(C)(C)OC2(C)C)c1	Cc1nccc(NC(=O)NC2CC(C)(C)OC2(C)C)c1	Z1616402604	['Z1616402604', '1-(2-methylpyridin-4-yl)-3-(2,2,5,5-tetramethyloxolan-3-yl)urea', 'Z1616402604', '1-(2-methylpyridin-4-yl)-3-(2,2,5,5-tetramethyloxolan-3-yl)urea', None]	277.179027	2.422300000000001	both	enamdisc	pluskal_enamine_5010_H21_id
SPKVJABITCTUGZ-UHFFFAOYSA-N	SPKVJABITCTUGZ	CS(=O)(=O)c1ccc(NC(=O)N2CCCC(CC(=O)O)C2)cc1	CS(=O)(=O)c1ccc(NC(=O)N2CCCC(CC(=O)O)C2)cc1	Z994982616	['Z994982616', '2-{1-[(4-methanesulfonylphenyl)carbamoyl]piperidin-3-yl}acetic acid', 'Z994982616', '2-{1-[(4-methanesulfonylphenyl)carbamoyl]piperidin-3-yl}acetic acid', None]	340.109293	1.32008	both	enamdisc	pluskal_enamine_5010_H21_id
FYCWUTVKZGGXRN-UHFFFAOYSA-N	FYCWUTVKZGGXRN	CC1Cn2nc(C(=O)O)cc2CN1C(=O)CCc1c[nH]c2ccccc12	CC1Cn2nc(C(=O)O)cc2CN1C(=O)CCc1c[nH]c2ccccc12	Z3009784107	['Z3009784107', '5-[3-(1H-indol-3-yl)propanoyl]-6-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid', 'Z3009784107', '5-[3-(1H-indol-3-yl)propanoyl]-6-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid', None]	352.153541	1.83355	both	enamdisc	pluskal_enamine_5010_H21_id
FHNPFAPRFYSZRV-UHFFFAOYSA-N	FHNPFAPRFYSZRV	CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cc(Cl)ccc3)cn2)CC(C)O1	CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cc(Cl)ccc3)cn2)CC(C)O1	Z1693293062	['Z1693293062', '1-[2-(3-chlorophenyl)-2-hydroxypropyl]-3-{1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-4-yl}urea', 'Z1693293062', '1-[2-(3-chlorophenyl)-2-hydroxypropyl]-3-{1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-4-yl}urea', None]	449.182982	1.7661800000000003	both	enamdisc	pluskal_enamine_5010_H21_id
SYPPZYIOXGVYJC-UHFFFAOYSA-N	SYPPZYIOXGVYJC	COC1CCN(Cc2cn(CCc3ccccn3)nn2)CC1	COC1CCN(Cc2cn(CCc3ccccn3)nn2)CC1	Z2763916835	['Z2763916835', '2-[2-[4-[(4-Methoxypiperidin-1-yl)methyl]triazol-1-yl]ethyl]pyridine', '2-(2-{4-[(4-methoxypiperidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)pyridine', 'Z2763916835', '2-(2-{4-[(4-methoxypiperidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)pyridine', None]	301.19026	1.41718	positive	enamdisc	pluskal_enamine_5010_H21_id
OYUPMTGXQPFXST-UHFFFAOYSA-N	OYUPMTGXQPFXST	Cc1cc(C)c(S(=O)(=O)Nc2c(C)[nH]nc2C(F)F)c(C)c1	Cc1cc(C)c(S(=O)(=O)Nc2c(C)[nH]nc2C(F)F)c(C)c1	Z1624492465	['Z1624492465', 'N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-2,4,6-trimethylbenzene-1-sulfonamide', 'Z1624492465', 'N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-2,4,6-trimethylbenzene-1-sulfonamide', None]	329.100954	2.6196100000000007	both	enamdisc	pluskal_enamine_5010_H21_id
WMEGKJWPVUSWRR-UHFFFAOYSA-N	WMEGKJWPVUSWRR	Cc1noc(C)c1C(=O)Nc1cc(-n2ncc(C(=O)O)c2C)ccc1	Cc1noc(C)c1C(=O)Nc1cc(-n2ncc(C(=O)O)c2C)ccc1	Z929316754	['Z929316754', '1-[3-(3,5-dimethyl-1,2-oxazole-4-amido)phenyl]-5-methyl-1H-pyrazole-4-carboxylic acid', 'Z929316754', '1-[3-(3,5-dimethyl-1,2-oxazole-4-amido)phenyl]-5-methyl-1H-pyrazole-4-carboxylic acid', None]	340.117155	1.89189	both	enamdisc	pluskal_enamine_5010_H22_id
FAWAUCGZRPBNPI-UHFFFAOYSA-N	FAWAUCGZRPBNPI	N#Cc1ncc(N2CCC(CCN)CC2)cc1	N#Cc1ncc(N2CCC(CCN)CC2)cc1	5-[4-(2-aminoethyl)piperidin-1-yl]pyridine-2-carbonitrile dihydrochloride	['5-[4-(2-aminoethyl)piperidin-1-yl]pyridine-2-carbonitrile dihydrochloride']	230.153147	1.08316	positive	enamdisc	pluskal_enamine_5010_H22_id
JWBNXLSGAUWXAL-UHFFFAOYSA-N	JWBNXLSGAUWXAL	Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1	Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1	Z1067827668	['Z1067827668', '1-methyl-N-(4-methyl-3-{[3-(trifluoromethyl)phenyl]sulfamoyl}phenyl)-1H-pyrazole-3-sulfonamide', 'Z1067827668', '1-methyl-N-(4-methyl-3-{[3-(trifluoromethyl)phenyl]sulfamoyl}phenyl)-1H-pyrazole-3-sulfonamide', None]	474.064332	2.2622600000000004	both	enamdisc	pluskal_enamine_5010_H22_id
QFEJQMMYLTXMCS-UHFFFAOYSA-N	QFEJQMMYLTXMCS	O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1	O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1	AKOS008462911	['AKOS008462911', 'Z27748548', 'N-benzyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide', 'N-benzyl-1-(2-fluorobenzenesulfonyl)piperidine-4-carboxamide', 'AKOS008462911', 'N-benzyl-1-(2-fluorobenzenesulfonyl)piperidine-4-carboxamide', None]	376.125692	2.3800800000000004	both	enamdisc	pluskal_enamine_5010_H22_id
RYABYWJAMAHWIR-UHFFFAOYSA-N	RYABYWJAMAHWIR	CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1	CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1	Z2394586892	['Z2394586892', '2-(3-chlorophenyl)-1-(3-ethylpyridine-2-carbonyl)piperazine', 'Z2394586892', '2-(3-chlorophenyl)-1-(3-ethylpyridine-2-carbonyl)piperazine', None]	329.12949	2.919970000000001	positive	enamdisc	pluskal_enamine_5010_H22_id
VYSXOYKBRBGLFN-UHFFFAOYSA-N	VYSXOYKBRBGLFN	CSc1ccccc1C(=O)NC1CCC(=O)NC1=O	CSc1ccccc1C(=O)NC1CCC(=O)NC1=O	AKOS015297546	['AKOS015297546', 'Z1269639195', 'N-(2,6-dioxopiperidin-3-yl)-2-(methylsulfanyl)benzamide', 'AKOS015297546', 'N-(2,6-dioxopiperidin-3-yl)-2-(methylsulfanyl)benzamide', None]	278.072513	0.7807799999999998	missing	enamdisc	pluskal_enamine_5010_H22_id
KIRVNNKILKVZLP-UHFFFAOYSA-N	KIRVNNKILKVZLP	O=C(NC1(CO)CCOC1)c1c(F)cc(Br)cc1	O=C(NC1(CO)CCOC1)c1c(F)cc(Br)cc1	AKOS033519980	['AKOS033519980', 'Z1667355407', '4-bromo-2-fluoro-N-[3-(hydroxymethyl)oxolan-3-yl]benzamide', 'AKOS033519980', '4-bromo-2-fluoro-N-[3-(hydroxymethyl)oxolan-3-yl]benzamide', None]	317.006284	1.4146899999999996	negative	enamdisc	pluskal_enamine_5010_H22_id
AMNIUSCVOOCVKZ-UHFFFAOYSA-N	AMNIUSCVOOCVKZ	CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2	CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2	Z2015432482	['Z2015432482', '1-acetyl-N-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-indole-5-carboxamide', 'Z2015432482', '1-acetyl-N-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-indole-5-carboxamide', None]	352.178693	2.02168	both	enamdisc	pluskal_enamine_5010_H22_id
PDENOSUFARLDQR-UHFFFAOYSA-N	PDENOSUFARLDQR	O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1	O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1	AKOS033139896	['AKOS033139896', 'Z1177098707', 'N-(2-chlorophenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', 'AKOS033139896', 'N-(2-chlorophenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide', None]	277.073038	1.54388	both	enamdisc	pluskal_enamine_5010_I3_id
SLEYAHTXWJCHHT-UHFFFAOYSA-N	SLEYAHTXWJCHHT	CN(C)C(=O)c1cnc(N2CCOc3ccccc3C2)cc1	CN(C)C(=O)c1cnc(N2CCOc3ccccc3C2)cc1	Z1188088812	['Z1188088812', 'N,N-dimethyl-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pyridine-3-carboxamide', 'Z1188088812', 'N,N-dimethyl-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pyridine-3-carboxamide', None]	297.147727	1.2299599999999995	positive	enamdisc	pluskal_enamine_5010_I3_id
KRJPYTQWLRHGQL-UHFFFAOYSA-N	KRJPYTQWLRHGQL	Cc1noc(C2CCCN(C(=O)NCCN3CCc4ccccc4C3)C2)n1	Cc1noc(C2CCCN(C(=O)NCCN3CCc4ccccc4C3)C2)n1	AKOS034714163	['AKOS034714163', 'Z933948302', 'N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-1-carboxamide', 'AKOS034714163', '3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-1-carboxamide', None]	369.216475	2.1064799999999995	positive	enamdisc	pluskal_enamine_5010_I3_id
PZHFOGXECSPGSC-UHFFFAOYSA-N	PZHFOGXECSPGSC	CCCOC1(c2noc(-c3cnc(C#N)cc3)n2)CCCCC1	CCCOC1(c2noc(-c3cnc(C#N)cc3)n2)CCCCC1	5-[3-(1-propoxycyclohexyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile	['5-[3-(1-propoxycyclohexyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile']	312.158626	3.0998400000000013	missing	enamdisc	pluskal_enamine_5010_I3_id
MEANCGZLJVYFCE-AWEZNQCLSA-N	MEANCGZLJVYFCE	O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1	O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1	(3S)-2-[(5-fluoropyridin-3-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid	['(3S)-2-[(5-fluoropyridin-3-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid']	336.058006	1.2034700000000005	both	enamdisc	pluskal_enamine_5010_I3_id
IOMZWXDTESOIEE-CABCVRRESA-N	IOMZWXDTESOIEE	Cc1ccc(-c2ccc(C(=O)NC3CCC(C(N)=O)C3)cc2)nn1	Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[C@@H](C(N)=O)C3)cc2)nn1	rac-N-[(1R,3S)-3-carbamoylcyclopentyl]-4-(6-methylpyridazin-3-yl)benzamide	['rac-N-[(1R,3S)-3-carbamoylcyclopentyl]-4-(6-methylpyridazin-3-yl)benzamide']	324.158626	1.34638	both	enamdisc	pluskal_enamine_5010_I3_id
FQWPXXDTQWVPED-UHFFFAOYSA-N	FQWPXXDTQWVPED	CC1Cc2c(ccc(S(=O)(=O)NC3CC(Cn4cccn4)C3)c2)O1	CC1Cc2c(ccc(S(=O)(=O)NC3CC(Cn4cccn4)C3)c2)O1	Z3409607738	['Z3409607738', 'Z3409607796', 'Z3409607907', '2-methyl-N-[(1s,3s)-3-[(1H-pyrazol-1-yl)methyl]cyclobutyl]-2,3-dihydro-1-benzofuran-5-sulfonamide', 'Z3409607738', '2-methyl-N-[(1s,3s)-3-[(1H-pyrazol-1-yl)methyl]cyclobutyl]-2,3-dihydro-1-benzofuran-5-sulfonamide', None]	347.130363	1.3384699999999996	both	enamdisc	pluskal_enamine_5010_I3_id
KEPFQWSPXCGHHZ-UHFFFAOYSA-N	KEPFQWSPXCGHHZ	CC(=O)Nc1ccc(C(=O)N(C)CC(=O)O)cc1	CC(=O)Nc1ccc(C(=O)N(C)CC(=O)O)cc1	AKOS009368845	['AKOS009368845', 'Z398861756', '2-[1-(4-acetamidophenyl)-N-methylformamido]acetic acid', 'AKOS009368845', '2-[1-(4-acetamidophenyl)-N-methylformamido]acetic acid', None]	250.095357	0.3662799999999996	both	enamdisc	pluskal_enamine_5010_I3_id
MRRFHFXLQYLXMI-UHFFFAOYSA-N	MRRFHFXLQYLXMI	Cc1cc(C)c(-c2nc(-c3cc(-n4c(C)c[nH]c4=O)ccc3)no2)nc1	Cc1cc(C)c(-c2nc(-c3cc(-n4c(C)c[nH]c4=O)ccc3)no2)nc1	Z1684368969	['Z1684368969', '1-{3-[5-(3,5-dimethylpyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}-5-methyl-2,3-dihydro-1H-imidazol-2-one', 'Z1684368969', '1-{3-[5-(3,5-dimethylpyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}-5-methyl-2,3-dihydro-1H-imidazol-2-one', None]	347.138225	2.988570000000001	positive	enamdisc	pluskal_enamine_5010_I4_id
FCNNAZWPQWOHAF-UHFFFAOYSA-N	FCNNAZWPQWOHAF	CC(C)n1ncnc1CNS(=O)(=O)CC12CCC(CC1)C2	CC(C)n1ncnc1CNS(=O)(=O)CC12CCC(CC1)C2	CHEMBL4900704	['CHEMBL4900704', 'AKOS032187707', 'Z2358890534', '1-{bicyclo[2.2.1]heptan-1-yl}-N-{[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide', 'CHEMBL4900704', '1-{bicyclo[2.2.1]heptan-1-yl}-N-{[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide', None]	312.161997	1.8039899999999995	both	enamdisc	pluskal_enamine_5010_I4_id
AZIAKBGUAOYQSS-UHFFFAOYSA-N	AZIAKBGUAOYQSS	O=C(O)C1CCCCN1C(=O)c1c[nH]c(=O)cc1	O=C(O)C1CCCCN1C(=O)c1c[nH]c(=O)cc1	AKOS000173211	['AKOS000173211', 'AKOS023868825', 'Z1692973201', '1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-2-carboxylic acid', 'AKOS000173211', '1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-2-carboxylic acid', None]	250.095357	1.2993800000000002	both	enamdisc	pluskal_enamine_5010_I4_id
KIABMBJICCXVPO-UHFFFAOYSA-N	KIABMBJICCXVPO	CC(C#N)CN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1	CC(C#N)CN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1	Z2267215348	['Z2267215348', 'N-(2-cyano-2-methylethyl)-2-[(3,5-difluorophenyl)amino]-N-methyl-1,3-thiazole-4-carboxamide', 'Z2267215348', 'N-(2-cyano-2-methylethyl)-2-[(3,5-difluorophenyl)amino]-N-methyl-1,3-thiazole-4-carboxamide', None]	336.085639	2.5806500000000003	both	enamdisc	pluskal_enamine_5010_I4_id
AFXCMTPYFRKYNM-UHFFFAOYSA-N	AFXCMTPYFRKYNM	CC(CC(=O)NCc1c(-n2ccnc2)nccc1)NC(=O)C1CCCCC1	CC(CC(=O)NCc1c(-n2ccnc2)nccc1)NC(=O)C1CCCCC1	AKOS033018364	['AKOS033018364', 'Z1068220880', '3-(cyclohexylformamido)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}butanamide', 'AKOS033018364', '3-(cyclohexylformamido)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}butanamide', None]	369.216475	2.113879999999999	both	enamdisc	pluskal_enamine_5010_I4_id
ZGDYUVWBSMQZTF-UHFFFAOYSA-N	ZGDYUVWBSMQZTF	COCCn1cc(S(=O)(=O)N(C)CC(=O)O)cn1	COCCn1cc(S(=O)(=O)N(C)CC(=O)O)cn1	AKOS026059991	['AKOS026059991', 'Z1531937178', '2-[N-methyl-1-(2-methoxyethyl)-1H-pyrazole-4-sulfonamido]acetic acid', 'AKOS026059991', '2-[N-methyl-1-(2-methoxyethyl)-1H-pyrazole-4-sulfonamido]acetic acid', None]	277.073242	-0.8734099999999987	both	enamdisc	pluskal_enamine_5010_I4_id
KWULDBZXJMTQEW-UHFFFAOYSA-N	KWULDBZXJMTQEW	COc1ccccc1C(=O)NC1CCN(c2ccccn2)C1	COc1ccccc1C(=O)NC1CCN(c2ccccn2)C1	1788783-38-9	"['1788783-38-9' '2-methoxy-N-(1-(pyridin-2-yl)pyrrolidin-3-yl)benzamide'
 '2-methoxy-N-[1-(pyridin-2-yl)pyrrolidin-3-yl]benzamide' 'AKOS024566863'
 '2-methoxy-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzamide' 'F6446-0036'
 'Z1506127823']"	297.147727	1.2011699999999996	positive	enamdisc	pluskal_enamine_5010_I4_id
WSEJLAHXRRNMMC-AWEZNQCLSA-N	WSEJLAHXRRNMMC	CC(C)c1c(C(=O)N2Cc3c(cccn3)N3CCCC3C2)cc[nH]1	CC(C)c1c(C(=O)N2Cc3c(cccn3)N3CCC[C@H]3C2)cc[nH]1	Z2966049180	['Z2966049180', '(6S)-8-[2-(propan-2-yl)-1H-pyrrole-3-carbonyl]-2,8,11-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-triene', 'Z2966049180', '(6S)-8-[2-(propan-2-yl)-1H-pyrrole-3-carbonyl]-2,8,11-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-triene', None]	324.195011	2.6131600000000006	positive	enamdisc	pluskal_enamine_5010_I4_id
KHDZBIXATHBNDA-UHFFFAOYSA-N	KHDZBIXATHBNDA	CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1	CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1	Z910018638	['Z910018638', 'N,4-dimethyl-N-[1-(pyridin-2-yl)ethyl]piperidine-1-sulfonamide', 'Z910018638', 'N,4-dimethyl-N-[1-(pyridin-2-yl)ethyl]piperidine-1-sulfonamide', None]	297.151098	1.9963900000000003	positive	enamdisc	pluskal_enamine_5010_I5_id
OPOCSDPGPNHRCV-UHFFFAOYSA-N	OPOCSDPGPNHRCV	CNC(C)c1cn(-c2c(C)cc(Cl)cc2)nn1	CNC(C)c1cn(-c2c(C)cc(Cl)cc2)nn1	{1-[1-(4-chloro-2-methylphenyl)-1H-1,2,3-triazol-4-yl]ethyl}(methyl)amine	['{1-[1-(4-chloro-2-methylphenyl)-1H-1,2,3-triazol-4-yl]ethyl}(methyl)amine']	250.098524	2.21009	positive	enamdisc	pluskal_enamine_5010_I5_id
XKGKMQIZVSKPEE-UHFFFAOYSA-N	XKGKMQIZVSKPEE	CS(=O)(=O)c1ccccc1Cn1cc(C2CC2)nn1	CS(=O)(=O)c1ccccc1Cn1cc(C2CC2)nn1	Z2832762884	['Z2832762884', '4-cyclopropyl-1-[(2-methanesulfonylphenyl)methyl]-1H-1,2,3-triazole', 'Z2832762884', '4-cyclopropyl-1-[(2-methanesulfonylphenyl)methyl]-1H-1,2,3-triazole', None]	277.088498	1.38987	positive	enamdisc	pluskal_enamine_5010_I5_id
OSKRAAMFQIQGNS-UHFFFAOYSA-N	OSKRAAMFQIQGNS	O=C(c1cnc(OCC(F)F)cc1)N1CCC1c1cc(F)ccc1	O=C(c1cnc(OCC(F)F)cc1)N1CCC1c1cc(F)ccc1	Z1538318306	['Z1538318306', '2-(2,2-difluoroethoxy)-5-[2-(3-fluorophenyl)azetidine-1-carbonyl]pyridine', 'Z1538318306', '2-(2,2-difluoroethoxy)-5-[2-(3-fluorophenyl)azetidine-1-carbonyl]pyridine', None]	336.108562	2.879970000000001	positive	enamdisc	pluskal_enamine_5010_I5_id
WTUXYWOYCSINAC-UHFFFAOYSA-N	WTUXYWOYCSINAC	CN(Cc1ccccc1C(F)(F)F)C(=O)c1cnc(C2CCCO2)s1	CN(Cc1ccccc1C(F)(F)F)C(=O)c1cnc(C2CCCO2)s1	Z1533135095	['Z1533135095', 'N-methyl-2-(oxolan-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1,3-thiazole-5-carboxamide', 'Z1533135095', 'N-methyl-2-(oxolan-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1,3-thiazole-5-carboxamide', None]	370.096283	4.066760000000003	positive	enamdisc	pluskal_enamine_5010_I5_id
ZAFCVSPWRSRKMO-TXEJJXNPSA-N	ZAFCVSPWRSRKMO	CC1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)CC(C)O1	C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1	Z2982749914	['Z2982749914', '(2R,6S)-4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-2,6-dimethylmorpholine', '6-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)-1H-1,3-benzodiazole', 'Z2982749914', '6-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)-1H-1,3-benzodiazole', None]	312.169859	1.0796599999999998	both	enamdisc	pluskal_enamine_5010_I5_id
PWIYYNFLVBECOO-RKVPGOIHSA-N	PWIYYNFLVBECOO	CC=Cc1cn(C2CN(C(=O)C(C)c3ccccc3)CC2C)nn1	CC=Cc1cn([C@H]2CN(C(=O)[C@H](C)c3ccccc3)C[C@H]2C)nn1	(2R)-1-[(3RS,4RS)-3-methyl-4-[4-(prop-1-en-1-yl)-1H-1,2,3-triazol-1-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one	['(2R)-1-[(3RS,4RS)-3-methyl-4-[4-(prop-1-en-1-yl)-1H-1,2,3-triazol-1-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one']	324.195011	3.0248800000000013	positive	enamdisc	pluskal_enamine_5010_I5_id
ZOUUDYRXEPFXDI-UHFFFAOYSA-N	ZOUUDYRXEPFXDI	COc1cccc(Cn2cnc3c2CCNC32CCOCC2)c1Cl	COc1cccc(Cn2cnc3c2CCNC32CCOCC2)c1Cl	Z3040120914	"['Z3040120914', ""1-[(2-chloro-3-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxane]"", 'Z3040120914', ""1-[(2-chloro-3-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxane]"", None]"	347.140055	2.11826	both	enamdisc	pluskal_enamine_5010_I5_id
BDBLEVQIPNPDQT-UHFFFAOYSA-N	BDBLEVQIPNPDQT	COc1c(NC(=O)C2(C(F)(F)F)CC2)cc(-c2cnccc2)cc1	COc1c(NC(=O)C2(C(F)(F)F)CC2)cc(-c2cnccc2)cc1	Z3268511612	['Z3268511612', 'N-[2-methoxy-5-(pyridin-3-yl)phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide', 'Z3268511612', 'N-[2-methoxy-5-(pyridin-3-yl)phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide', None]	336.108562	2.815160000000001	positive	enamdisc	pluskal_enamine_5010_I6_id
CLDRNWFYKXYSKI-UHFFFAOYSA-N	CLDRNWFYKXYSKI	Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1	Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1	Z1037992388	['Z1037992388', '2-(1,1-dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)-N-{[1-(3-methylphenyl)cyclopentyl]methyl}acetamide', 'Z1037992388', '2-(1,1-dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)-N-{[1-(3-methylphenyl)cyclopentyl]methyl}acetamide', None]	347.155515	2.7620000000000013	both	enamdisc	pluskal_enamine_5010_I6_id
WVPPQIXJOHYJLJ-UHFFFAOYSA-N	WVPPQIXJOHYJLJ	Cc1c(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)scc1	Cc1c(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)scc1	AKOS033775139	['AKOS033775139', 'Z2155383509', '3,3-Difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid', '3,3-difluoro-1-[(3-methylthiophen-2-yl)sulfonyl]piperidine-4-carboxylic acid', 'AKOS033775139', '3,3-difluoro-1-[(3-methylthiophen-2-yl)sulfonyl]piperidine-4-carboxylic acid', None]	325.025406	1.6243000000000003	negative	enamdisc	pluskal_enamine_5010_I6_id
YACQUGKDSGDSHG-UHFFFAOYSA-N	YACQUGKDSGDSHG	CNc1ccccc1C(=O)N1CCN(c2nccnc2)CC1	CNc1ccccc1C(=O)N1CCN(c2nccnc2)CC1	Z805300134	['Z805300134', 'N-methyl-2-[4-(pyrazin-2-yl)piperazine-1-carbonyl]aniline', 'Z805300134', 'N-methyl-2-[4-(pyrazin-2-yl)piperazine-1-carbonyl]aniline', None]	297.15896	0.6647699999999996	positive	enamdisc	pluskal_enamine_5010_I6_id
TXNLGPXKANXTTM-VIFPVBQESA-N	TXNLGPXKANXTTM	CC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2	CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2	AKOS017380062	"['AKOS017380062' 'EN300-6716177' 'Z1143253220'
 '(3S)-3-(1,3-dioxaindan-5-yl)-3-acetamidopropanoic acid' '1408136-27-5']"	251.079373	0.0876700000000003	both	enamdisc	pluskal_enamine_5010_I6_id
PTBQIZNZOMUEJT-UHFFFAOYSA-N	PTBQIZNZOMUEJT	COc1cccc(CCC(=O)N(C)CC2CCCO2)c1	COc1cccc(CCC(=O)N(C)CC2CCCO2)c1	Z781514668	['Z781514668', '3-(3-methoxyphenyl)-N-methyl-N-[(oxolan-2-yl)methyl]propanamide', 'Z781514668', '3-(3-methoxyphenyl)-N-methyl-N-[(oxolan-2-yl)methyl]propanamide', None]	277.167794	1.74808	positive	enamdisc	pluskal_enamine_5010_I6_id
KHWNBIWFEMUSNE-UHFFFAOYSA-N	KHWNBIWFEMUSNE	Cc1c(C(=O)NC2(CO)CCOC2)cccc1Br	Cc1c(C(=O)NC2(CO)CCOC2)cccc1Br	AKOS033519979	['AKOS033519979', 'Z1667354669', '3-bromo-N-[3-(hydroxymethyl)oxolan-3-yl]-2-methylbenzamide', 'AKOS033519979', '3-bromo-N-[3-(hydroxymethyl)oxolan-3-yl]-2-methylbenzamide', None]	313.031355	1.5292999999999994	negative	enamdisc	pluskal_enamine_5010_I6_id
NSJOACJHIVQNBH-UHFFFAOYSA-N	NSJOACJHIVQNBH	CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1	CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1	4-{[1-(3-methanesulfonamidophenyl)ethyl]carbamoyl}oxane-4-carboxylic acid	['4-{[1-(3-methanesulfonamidophenyl)ethyl]carbamoyl}oxane-4-carboxylic acid']	370.119857	0.6813800000000008	both	enamdisc	pluskal_enamine_5010_I6_id
VKTMMFRVJOSRFB-UHFFFAOYSA-N	VKTMMFRVJOSRFB	CN(Cc1ccc(O)cc1)C(=O)CC1(O)CCCCC1	CN(Cc1ccc(O)cc1)C(=O)CC1(O)CCCCC1	Z1420784330	['Z1420784330', '2-(1-hydroxycyclohexyl)-N-[(4-hydroxyphenyl)methyl]-N-methylacetamide', 'Z1420784330', '2-(1-hydroxycyclohexyl)-N-[(4-hydroxyphenyl)methyl]-N-methylacetamide', None]	277.167794	1.91878	positive	enamdisc	pluskal_enamine_5010_I7_id
ASWPCPUKIJGIRP-UHFFFAOYSA-N	ASWPCPUKIJGIRP	FC(F)(F)c1c(Cl)ccc(-c2cc(-c3n[nH]nn3)cnc2)c1	FC(F)(F)c1c(Cl)ccc(-c2cc(-c3n[nH]nn3)cnc2)c1	Z3271810772	['Z3271810772', '3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine', 'Z3271810772', '3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine', None]	325.034208	2.786150000000001	both	enamdisc	pluskal_enamine_5010_I7_id
JONOQKLSVNHCJS-UHFFFAOYSA-N	JONOQKLSVNHCJS	O=C(c1ccccn1)N1CCC(c2nnc3CCCn32)CC1	O=C(c1ccccn1)N1CCC(c2nnc3CCCn32)CC1	Z749762890	['Z749762890', '2-(4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine-1-carbonyl)pyridine', 'Z749762890', '2-(4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine-1-carbonyl)pyridine', None]	297.15896	1.4749699999999997	positive	enamdisc	pluskal_enamine_5010_I7_id
NPWWHEDLXCUPPH-UHFFFAOYSA-N	NPWWHEDLXCUPPH	CC(C)NC(=O)Nc1noc(C2(C)CCCC2)c1	CC(C)NC(=O)Nc1noc(C2(C)CCCC2)c1	AKOS033665281	['AKOS033665281', '1-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]-3-(propan-2-yl)urea', 'AKOS033665281', '1-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]-3-(propan-2-yl)urea', None]	251.163377	2.600880000000001	positive	enamdisc	pluskal_enamine_5010_I7_id
FIPRPFUPWWHFMH-UHFFFAOYSA-N	FIPRPFUPWWHFMH	O=C(c1cc(C(F)(F)F)ccc1)N1CCC(C(=O)N2CCOCC2)CC1	O=C(c1cc(C(F)(F)F)ccc1)N1CCC(C(=O)N2CCOCC2)CC1	Z32835648	['Z32835648', '4-{1-[3-(trifluoromethyl)benzoyl]piperidine-4-carbonyl}morpholine', 'Z32835648', '4-{1-[3-(trifluoromethyl)benzoyl]piperidine-4-carbonyl}morpholine', None]	370.150427	2.3069800000000003	positive	enamdisc	pluskal_enamine_5010_I7_id
ZGBHYBFLKIXLEA-UHFFFAOYSA-N	ZGBHYBFLKIXLEA	O=C(CN1CCCCC1CCO)NCCc1nc2ccccc2s1	O=C(CN1CCCCC1CCO)NCCc1nc2ccccc2s1	AKOS017159959	"['AKOS017159959' 'Z139568070'
 'N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamide']"	347.166748	1.70877	positive	enamdisc	pluskal_enamine_5010_I7_id
MJTJGNNJYWKLAW-UHFFFAOYSA-N	MJTJGNNJYWKLAW	Cc1ccc(-c2nc(CC(=O)N3CCOCC3CCO)cs2)o1	Cc1ccc(-c2nc(CC(=O)N3CCOCC3CCO)cs2)o1	AKOS033422079	['AKOS033422079', 'Z1551505775', '1-[3-(2-hydroxyethyl)morpholin-4-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethan-1-one', 'AKOS033422079', '1-[3-(2-hydroxyethyl)morpholin-4-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethan-1-one', None]	336.114378	1.3743799999999995	positive	enamdisc	pluskal_enamine_5010_I7_id
SAOGYRUXVFBCEC-UHFFFAOYSA-N	SAOGYRUXVFBCEC	O=S(=O)(NCC(F)(F)F)c1cn(C2CCOCC2)nc1	O=S(=O)(NCC(F)(F)F)c1cn(C2CCOCC2)nc1	Z2148189576	['Z2148189576', '1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide', '1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide', 'Z2148189576', '1-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide', None]	313.070797	0.9671900000000002	negative	enamdisc	pluskal_enamine_5010_I7_id
JMKUDZLJUWXYPF-UHFFFAOYSA-N	JMKUDZLJUWXYPF	COC(=O)C1CCc2nnc(CC(C)(C)C)n2C1	COC(=O)C1CCc2nnc(CC(C)(C)C)n2C1	AKOS034023440	['AKOS034023440', 'Z2733970181', 'Methyl 3-(2,2-dimethylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'methyl 3-(2,2-dimethylpropyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'AKOS034023440', 'methyl 3-(2,2-dimethylpropyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', None]	251.163377	1.4926799999999996	positive	enamdisc	pluskal_enamine_5010_I8_id
VNXLWLQQHBZPIY-ZIAGYGMSSA-N	VNXLWLQQHBZPIY	CC(C)c1cc(O)c(C(=O)NC2CCCCC2O)cc1	CC(C)c1cc(O)c(C(=O)N[C@@H]2CCCC[C@H]2O)cc1	CHEMBL5014458	['CHEMBL5014458', 'AKOS034800045', 'Z1732964045', '2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]-4-propan-2-ylbenzamide', '2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(propan-2-yl)benzamide', 'CHEMBL5014458', '2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(propan-2-yl)benzamide', None]	277.167794	1.97707	both	enamdisc	pluskal_enamine_5010_I8_id
ZREMRGAETLJUJS-UHFFFAOYSA-N	ZREMRGAETLJUJS	Cc1ccc(C2CCCCN2C(=O)Cc2nn(C)cc2)cc1	Cc1ccc(C2CCCCN2C(=O)Cc2nn(C)cc2)cc1	AKOS033494729	['AKOS033494729', 'Z1642769456', '2-(1-methyl-1H-pyrazol-3-yl)-1-[2-(4-methylphenyl)piperidin-1-yl]ethan-1-one', 'AKOS033494729', '2-(1-methyl-1H-pyrazol-3-yl)-1-[2-(4-methylphenyl)piperidin-1-yl]ethan-1-one', None]	297.184112	2.860690000000001	positive	enamdisc	pluskal_enamine_5010_I8_id
YFSWUXRLJIIAHQ-UHFFFAOYSA-N	YFSWUXRLJIIAHQ	O=C1CC(c2ccccc2)N(Cc2ncnn2-c2ccccc2)CCN1	O=C1CC(c2ccccc2)N(Cc2ncnn2-c2ccccc2)CCN1	Z1989597796	['Z1989597796', '7-phenyl-1-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-5-one', 'Z1989597796', '7-phenyl-1-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-5-one', None]	347.17461	2.03107	positive	enamdisc	pluskal_enamine_5010_I8_id
FNJTXLGFLAUBAH-UHFFFAOYSA-N	FNJTXLGFLAUBAH	Cc1ccc(Cc2nc(C(=O)NC3CCOC4(CCCC4)C3)cs2)cc1	Cc1ccc(Cc2nc(C(=O)NC3CCOC4(CCCC4)C3)cs2)cc1	Z1563854216	['Z1563854216', '2-[(4-methylphenyl)methyl]-N-{6-oxaspiro[4.5]decan-9-yl}-1,3-thiazole-4-carboxamide', 'Z1563854216', '2-[(4-methylphenyl)methyl]-N-{6-oxaspiro[4.5]decan-9-yl}-1,3-thiazole-4-carboxamide', None]	370.171499	4.045080000000004	positive	enamdisc	pluskal_enamine_5010_I8_id
NHPLYQZRDFQFSY-UHFFFAOYSA-N	NHPLYQZRDFQFSY	O=C(c1ccn[nH]1)N1CCN(c2c(Cl)cc(Cl)cn2)CC1	O=C(c1ccn[nH]1)N1CCN(c2c(Cl)cc(Cl)cn2)CC1	Z512172248	['Z512172248', '[4-(3,5-dichloropyridin-2-yl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone', '1-(3,5-dichloropyridin-2-yl)-4-(1H-pyrazole-3-carbonyl)piperazine', 'Z512172248', '1-(3,5-dichloropyridin-2-yl)-4-(1H-pyrazole-3-carbonyl)piperazine', None]	325.049715	1.63858	both	enamdisc	pluskal_enamine_5010_I8_id
XBDLEKCEKKYDTC-UHFFFAOYSA-N	XBDLEKCEKKYDTC	Cc1cc(-c2nc(C(C)(C)c3cc(C(F)(F)F)ccc3)no2)n[nH]1	Cc1cc(-c2nc(C(C)(C)c3cc(C(F)(F)F)ccc3)no2)n[nH]1	Z2222395545	['Z2222395545', '5-(5-methyl-1H-pyrazol-3-yl)-3-{2-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,4-oxadiazole', 'Z2222395545', '5-(5-methyl-1H-pyrazol-3-yl)-3-{2-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,4-oxadiazole', None]	336.119796	3.5139600000000017	both	enamdisc	pluskal_enamine_5010_I8_id
HPPXAOSGJIWHIT-UHFFFAOYSA-N	HPPXAOSGJIWHIT	CC(C(=O)NCCC1CCCC1)n1cc(Br)cn1	CC(C(=O)NCCC1CCCC1)n1cc(Br)cn1	Z736061998	['Z736061998', '2-(4-bromo-1H-pyrazol-1-yl)-N-(2-cyclopentylethyl)propanamide', 'Z736061998', '2-(4-bromo-1H-pyrazol-1-yl)-N-(2-cyclopentylethyl)propanamide', None]	313.078974	2.903100000000001	positive	enamdisc	pluskal_enamine_5010_I8_id
GPECDGDXKOYXDF-UHFFFAOYSA-N	GPECDGDXKOYXDF	O=C(NC1CCC(C(=O)NS(=O)(=O)CC2CCC2)CC1)C1CCCC1	O=C(NC1CCC(C(=O)NS(=O)(=O)CC2CCC2)CC1)C1CCCC1	N-cyclobutylmethanesulfonyl-4-cyclopentaneamidocyclohexane-1-carboxamide	['N-cyclobutylmethanesulfonyl-4-cyclopentaneamidocyclohexane-1-carboxamide']	370.192628	2.0976999999999983	both	enamdisc	pluskal_enamine_5010_I9_id
OKYILKSZNHBYHU-UHFFFAOYSA-N	OKYILKSZNHBYHU	CC1CCC(c2ccccc2)N(C(=O)c2nc(-n3cncn3)ccc2)C1	CC1CCC(c2ccccc2)N(C(=O)c2nc(-n3cncn3)ccc2)C1	Z2639155473	['Z2639155473', '2-(5-methyl-2-phenylpiperidine-1-carbonyl)-6-(1H-1,2,4-triazol-1-yl)pyridine', 'Z2639155473', '2-(5-methyl-2-phenylpiperidine-1-carbonyl)-6-(1H-1,2,4-triazol-1-yl)pyridine', None]	347.17461	2.9762700000000013	positive	enamdisc	pluskal_enamine_5010_I9_id
BAPIMGYODFCQMF-STQMWFEESA-N	BAPIMGYODFCQMF	Cc1nsc(N2C(=O)C3CCC(c4ccccc4)N3C2=O)c1	Cc1nsc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)N3C2=O)c1	(5S,7aS)-2-(3-methyl-1,2-thiazol-5-yl)-5-phenyl-hexahydro-1H-pyrrolo[1,2-c]imidazole-1,3-dione	['(5S,7aS)-2-(3-methyl-1,2-thiazol-5-yl)-5-phenyl-hexahydro-1H-pyrrolo[1,2-c]imidazole-1,3-dione']	313.088498	2.633790000000001	positive	enamdisc	pluskal_enamine_5010_I9_id
SXCBRDKMIGQBFU-WCQYABFASA-N	SXCBRDKMIGQBFU	CN1CC2CCCN(C(=O)NCc3cncn3C)C2C1	CN1C[C@@H]2CCCN(C(=O)NCc3cncn3C)[C@@H]2C1	(4aS,7aS)-6-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxamide	['(4aS,7aS)-6-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxamide']	277.19026	0.6009899999999995	positive	enamdisc	pluskal_enamine_5010_I9_id
UADOHGOGFYJGDP-UHFFFAOYSA-N	UADOHGOGFYJGDP	CNCC1CCCN1C(=O)CCc1noc(C)c1	CNCC1CCCN1C(=O)CCc1noc(C)c1	Z3018931843	['Z3018931843', '3-(5-methyl-1,2-oxazol-3-yl)-1-{2-[(methylamino)methyl]pyrrolidin-1-yl}propan-1-one', 'Z3018931843', '3-(5-methyl-1,2-oxazol-3-yl)-1-{2-[(methylamino)methyl]pyrrolidin-1-yl}propan-1-one', None]	251.163377	1.0165999999999995	positive	enamdisc	pluskal_enamine_5010_I9_id
KAILVSATVWKCJE-UHFFFAOYSA-N	KAILVSATVWKCJE	O=C(O)c1csc(CC2CCNCC2)n1	O=C(O)c1csc(CC2CCNCC2)n1	EN300-374258	"['EN300-374258'
 '2-[(piperidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid'
 '1897721-62-8' '2248343-83-9'
 '2-(Piperidin-4-ylmethyl)-1,3-thiazole-4-carboxylic acid;dihydrochloride'
 'EN300-6495896' 'Z3396973033'
 '2-[(piperidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid dihydrochloride']"	226.077599	1.27398	positive	enamdisc	pluskal_enamine_5010_I9_id
QMPIGHVBCMTFAM-UHFFFAOYSA-N	QMPIGHVBCMTFAM	CN(Cc1ccncc1)C(=O)c1c(-c2cc3c(cc2)OCO3)[nH]nc1	CN(Cc1ccncc1)C(=O)c1c(-c2cc3c(cc2)OCO3)[nH]nc1	5-(1,3-dioxaindan-5-yl)-N-methyl-N-[(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide	['5-(1,3-dioxaindan-5-yl)-N-methyl-N-[(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide']	336.12224	1.0583399999999996	both	enamdisc	pluskal_enamine_5010_I9_id
UELVOMZNVZMTON-UHFFFAOYSA-N	UELVOMZNVZMTON	CCCCNC(=O)Cc1noc(Cc2c(Cl)cc(F)cc2)n1	CCCCNC(=O)Cc1noc(Cc2c(Cl)cc(F)cc2)n1	Z1447018636	['Z1447018636', 'N-butyl-2-{5-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}acetamide', 'Z1447018636', 'N-butyl-2-{5-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}acetamide', None]	325.099333	2.7475700000000014	both	enamdisc	pluskal_enamine_5010_I9_id
LMVWPLOXUBDUQR-UHFFFAOYSA-N	LMVWPLOXUBDUQR	CNC(=O)C1CCCCN1C(=O)c1cc2c(cc1)n(C1CCCC1)c(=O)[nH]2	CNC(=O)C1CCCCN1C(=O)c1cc2c(cc1)n(C1CCCC1)c(=O)[nH]2	Z998574470	['Z998574470', '1-(1-cyclopentyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-N-methylpiperidine-2-carboxamide', 'Z998574470', '1-(1-cyclopentyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-N-methylpiperidine-2-carboxamide', None]	370.200491	2.60216	both	enamdisc	pluskal_enamine_5010_I10_id
ALIWRBSQURAASB-UHFFFAOYSA-N	ALIWRBSQURAASB	O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1	O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1	AKOS026282093	['AKOS026282093', '2-(1-benzoylazetidine-3-sulfonamido)acetic acid', 'AKOS026282093', '2-(1-benzoylazetidine-3-sulfonamido)acetic acid', None]	298.062343	-0.5397099999999984	both	enamdisc	pluskal_enamine_5010_I10_id
NQTXMJUSSBSKKH-UHFFFAOYSA-N	NQTXMJUSSBSKKH	NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1	NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1	Z1506285154	['Z1506285154', '1-(2-{naphtho[2,1-b]furan-2-yl}acetyl)piperidine-3-carboxamide', 'Z1506285154', '1-(2-{naphtho[2,1-b]furan-2-yl}acetyl)piperidine-3-carboxamide', None]	336.147392	1.9408499999999995	both	enamdisc	pluskal_enamine_5010_I10_id
XIZMKHZLIPDYFY-UHFFFAOYSA-N	XIZMKHZLIPDYFY	O=C(NC1CC1)c1cc2c(ccc(Br)c2)[nH]1	O=C(NC1CC1)c1cc2c(ccc(Br)c2)[nH]1	5-bromo-N-cyclopropyl-1H-indole-2-carboxamide	"['5-bromo-N-cyclopropyl-1H-indole-2-carboxamide' 'SCHEMBL1613614'
 'AKOS021964812']"	278.005475	2.3394699999999995	negative	enamdisc	pluskal_enamine_5010_I10_id
KOHJJTVXULTZIU-UHFFFAOYSA-N	KOHJJTVXULTZIU	CCCN(CC(=O)O)C(=O)c1c(OC)nccc1	CCCN(CC(=O)O)C(=O)c1c(OC)nccc1	AKOS010240293	['AKOS010240293', 'Z728849618', '2-[(2-methoxypyridine-3-carbonyl)-propylamino]acetic acid', '2-[1-(2-methoxypyridin-3-yl)-N-propylformamido]acetic acid', 'AKOS010240293', '2-[1-(2-methoxypyridin-3-yl)-N-propylformamido]acetic acid', None]	252.111007	0.5098799999999999	both	enamdisc	pluskal_enamine_5010_I10_id
RUPDZMMMULDZSY-UHFFFAOYSA-N	RUPDZMMMULDZSY	CC(C)C(C)CC(=O)NS(=O)(=O)c1cc2c(cc1)OCO2	CC(C)C(C)CC(=O)NS(=O)(=O)c1cc2c(cc1)OCO2	Z1589400884	['Z1589400884', 'N-(1,3-dioxaindane-5-sulfonyl)-3,4-dimethylpentanamide', 'Z1589400884', 'N-(1,3-dioxaindane-5-sulfonyl)-3,4-dimethylpentanamide', None]	313.098394	0.8695700000000002	both	enamdisc	pluskal_enamine_5010_I10_id
FQFQUVDQJRYYFN-UHFFFAOYSA-N	FQFQUVDQJRYYFN	CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1	CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1	Z728950376	['Z728950376', 'N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-6-fluoro-N-methylquinazolin-4-amine', 'Z728950376', 'N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-6-fluoro-N-methylquinazolin-4-amine', None]	325.122655	1.3112499999999998	positive	enamdisc	pluskal_enamine_5010_I10_id
DDJYAQARLWSMTC-UHFFFAOYSA-N	DDJYAQARLWSMTC	CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1	CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1	Z3290588465	['Z3290588465', 'N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-hydroxy-1-methyl-1H-pyrazole-5-carboxamide', 'Z3290588465', 'N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-hydroxy-1-methyl-1H-pyrazole-5-carboxamide', None]	347.184506	2.25755	both	enamdisc	pluskal_enamine_5010_I10_id
IOIGMLWJCNCLJN-UHFFFAOYSA-N	IOIGMLWJCNCLJN	O=C(O)C1CCC(CNS(=O)(=O)c2cnccc2)CC1	O=C(O)C1CCC(CNS(=O)(=O)c2cnccc2)CC1	AKOS018081921	['AKOS018081921', 'AKOS034800156', 'Z1738453874', '(1r,4r)-4-[(pyridine-3-sulfonamido)methyl]cyclohexane-1-carboxylic acid', 'AKOS018081921', '(1r,4r)-4-[(pyridine-3-sulfonamido)methyl]cyclohexane-1-carboxylic acid', None]	298.098728	1.14289	both	enamdisc	pluskal_enamine_5010_I11_id
WAKLKKNCCJMZPU-UHFFFAOYSA-N	WAKLKKNCCJMZPU	Cc1nc2ccccc2n1CCNC(=O)N1CCC(N2CCNC2=O)CC1	Cc1nc2ccccc2n1CCNC(=O)N1CCC(N2CCNC2=O)CC1	N-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide	['N-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide']	370.211724	1.0607900000000003	both	enamdisc	pluskal_enamine_5010_I11_id
IEPFZJBKNALLTH-UHFFFAOYSA-N	IEPFZJBKNALLTH	NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1	NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1	AKOS033008402	"['AKOS033008402', 'Z1050869182', ""(3-{[1,3'-bipyrrolidin]-1'-yl}-3-oxo-1-(thiophen-2-yl)propyl)urea"", 'AKOS033008402', ""(3-{[1,3'-bipyrrolidin]-1'-yl}-3-oxo-1-(thiophen-2-yl)propyl)urea"", None]"	336.161997	1.48959	positive	enamdisc	pluskal_enamine_5010_I11_id
MAQFWSLABWWNSW-UHFFFAOYSA-N	MAQFWSLABWWNSW	NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1	NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1	Z2027266067	['Z2027266067', '1-(2-Cyclohexyloxypyridine-4-carbonyl)-4-hydroxypiperidine-4-carboxamide', '1-[2-(cyclohexyloxy)pyridine-4-carbonyl]-4-hydroxypiperidine-4-carboxamide', 'Z2027266067', '1-[2-(cyclohexyloxy)pyridine-4-carbonyl]-4-hydroxypiperidine-4-carboxamide', None]	347.184506	0.7283799999999996	both	enamdisc	pluskal_enamine_5010_I11_id
JMKMJWWOCMRMKD-UHFFFAOYSA-N	JMKMJWWOCMRMKD	Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1	Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1	AKOS025191739	['AKOS025191739', 'Z1079714024', '2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]acetamide', 'AKOS025191739', '2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]acetamide', None]	278.082205	2.584900000000001	both	enamdisc	pluskal_enamine_5010_I11_id
HVRJNNUMWOZIRG-UHFFFAOYSA-N	HVRJNNUMWOZIRG	Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1	Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1	Z2851923025	['Z2851923025', '6-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol', 'Z2851923025', '6-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol', None]	313.099731	2.03737	both	enamdisc	pluskal_enamine_5010_I11_id
LCJKHBFVEOLEEJ-UHFFFAOYSA-N	LCJKHBFVEOLEEJ	Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1	Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1	Z1237094393	"['Z1237094393', ""N'-[(4-fluorophenyl)methyl]-N-(2-methyl-1H-indol-5-yl)ethanediamide"", 'Z1237094393', ""N'-[(4-fluorophenyl)methyl]-N-(2-methyl-1H-indol-5-yl)ethanediamide"", None]"	325.122655	1.95187	positive	enamdisc	pluskal_enamine_5010_I11_id
LLBZHYDKBJGXBF-UHFFFAOYSA-N	LLBZHYDKBJGXBF	COc1cncnc1NC(=O)NC1(C)CCOC1	COc1cncnc1NC(=O)NC1(C)CCOC1	Z2234870849	['Z2234870849' '1-(5-Methoxypyrimidin-4-yl)-3-(3-methyloxolan-3-yl)urea']	252.12224	-0.05732	positive	enamdisc	pluskal_enamine_5010_I11_id
HJFVKXUGRJPMMK-UHFFFAOYSA-N	HJFVKXUGRJPMMK	Cc1c(S(C)(=O)=O)cc(CNC(=O)C2(C(C)C)COC2)cc1	Cc1c(S(C)(=O)=O)cc(CNC(=O)C2(C(C)C)COC2)cc1	N-[(3-methanesulfonyl-4-methylphenyl)methyl]-3-(propan-2-yl)oxetane-3-carboxamide	['N-[(3-methanesulfonyl-4-methylphenyl)methyl]-3-(propan-2-yl)oxetane-3-carboxamide']	325.134779	1.4698899999999997	both	enamdisc	pluskal_enamine_5010_I12_id
MGYLPZMRNXXYAN-UHFFFAOYSA-N	MGYLPZMRNXXYAN	COC(=O)c1c(C)nc(S(=O)(=O)N2CCN(C)CC2)cc1	COC(=O)c1c(C)nc(S(=O)(=O)N2CCN(C)CC2)cc1	Z4661987428	['Z4661987428', 'methyl 2-methyl-6-[(4-methylpiperazin-1-yl)sulfonyl]pyridine-3-carboxylate', 'Z4661987428', 'methyl 2-methyl-6-[(4-methylpiperazin-1-yl)sulfonyl]pyridine-3-carboxylate', None]	313.109627	-0.1047099999999998	positive	enamdisc	pluskal_enamine_5010_I12_id
JWPLHZOWKJTOFT-UHFFFAOYSA-N	JWPLHZOWKJTOFT	O=C(Nc1cn(-c2c(F)cccn2)nc1)C1(F)CCC1	O=C(Nc1cn(-c2c(F)cccn2)nc1)C1(F)CCC1	Z2011244274	['Z2011244274', '1-fluoro-N-[1-(3-fluoropyridin-2-yl)-1H-pyrazol-4-yl]cyclobutane-1-carboxamide', 'Z2011244274', '1-fluoro-N-[1-(3-fluoropyridin-2-yl)-1H-pyrazol-4-yl]cyclobutane-1-carboxamide', None]	278.097917	1.66648	positive	enamdisc	pluskal_enamine_5010_I12_id
PCDFXVPLKKEHDF-UHFFFAOYSA-N	PCDFXVPLKKEHDF	Cc1cc(SCc2nn(C)nc2)nc(-c2ccccn2)n1	Cc1cc(SCc2nn(C)nc2)nc(-c2ccccn2)n1	Z3396769699	['Z3396769699', '4-methyl-6-{[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]sulfanyl}-2-(pyridin-2-yl)pyrimidine', 'Z3396769699', '4-methyl-6-{[(2-methyl-2H-1,2,3-triazol-4-yl)methyl]sulfanyl}-2-(pyridin-2-yl)pyrimidine', None]	298.100065	1.6703699999999997	positive	enamdisc	pluskal_enamine_5010_I12_id
XQQSVKSEZKEBAC-UHFFFAOYSA-N	XQQSVKSEZKEBAC	O=C(NCCCc1n[nH]c(=O)[nH]1)C1CCCCC1	O=C(NCCCc1n[nH]c(=O)[nH]1)C1CCCCC1	Z1311090464	['Z1311090464', 'N-[3-(5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)propyl]cyclohexanecarboxamide', 'Z1311090464', 'N-[3-(5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)propyl]cyclohexanecarboxamide', None]	252.158626	1.5722799999999997	both	enamdisc	pluskal_enamine_5010_I12_id
YFFQLKYLNOYLET-UHFFFAOYSA-N	YFFQLKYLNOYLET	O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1	O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1	Z3409607747	['Z3409607747', 'Z3409607805', 'Z3409607912', 'N-[(1s,3s)-3-[(1H-pyrazol-1-yl)methyl]cyclobutyl]thieno[3,2-b]pyridine-6-sulfonamide', 'Z3409607747', 'N-[(1s,3s)-3-[(1H-pyrazol-1-yl)methyl]cyclobutyl]thieno[3,2-b]pyridine-6-sulfonamide', None]	348.071468	1.7134699999999996	both	enamdisc	pluskal_enamine_5010_I12_id
OWXSDSRDQVIYQL-UHFFFAOYSA-N	OWXSDSRDQVIYQL	COc1c(C(N)=O)cc(NC(=O)NC2CC(C)(C)OC2(C)C)cn1	COc1c(C(N)=O)cc(NC(=O)NC2CC(C)(C)OC2(C)C)cn1	Z1616385364	['Z1616385364', '2-methoxy-5-{[(2,2,5,5-tetramethyloxolan-3-yl)carbamoyl]amino}pyridine-3-carboxamide', 'Z1616385364', '2-methoxy-5-{[(2,2,5,5-tetramethyloxolan-3-yl)carbamoyl]amino}pyridine-3-carboxamide', None]	336.179755	0.7589699999999995	both	enamdisc	pluskal_enamine_5010_I12_id
LURZHAZYIVNVDY-UHFFFAOYSA-N	LURZHAZYIVNVDY	Cc1cc(N2CCN(C(=O)c3c(C(C)(C)C)[nH]nc3)CC2)nc(C(C)C)n1	Cc1cc(N2CCN(C(=O)c3c(C(C)(C)C)[nH]nc3)CC2)nc(C(C)C)n1	Z2217739149	['Z2217739149', '4-[4-(3-tert-butyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-6-methyl-2-(propan-2-yl)pyrimidine', 'Z2217739149', '4-[4-(3-tert-butyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-6-methyl-2-(propan-2-yl)pyrimidine', None]	370.24811	2.29197	both	enamdisc	pluskal_enamine_5010_I12_id
HCXQGHPCFMXKEF-UHFFFAOYSA-N	HCXQGHPCFMXKEF	CN(C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1	CN(C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1	AKOS034615245	['AKOS034615245', 'Z826622602', 'N-methyl-N-(4-methylsulfonylphenyl)cyclopropanecarboxamide', 'N-(4-methanesulfonylphenyl)-N-methylcyclopropanecarboxamide', 'AKOS034615245', 'N-(4-methanesulfonylphenyl)-N-methylcyclopropanecarboxamide', None]	253.077264	0.97428	positive	enamdisc	pluskal_enamine_5010_I13_id
CHYIFOVCOPKUGM-UHFFFAOYSA-N	CHYIFOVCOPKUGM	CCCCn1ncc(NC(=O)N2CCOCC2C2CCCO2)c1C	CCCCn1ncc(NC(=O)N2CCOCC2C2CCCO2)c1C	CHEMBL4975172	['CHEMBL4975172', 'AKOS033761753', 'Z2108494691', 'N-(1-butyl-5-methylpyrazol-4-yl)-3-(oxolan-2-yl)morpholine-4-carboxamide', 'N-(1-butyl-5-methyl-1H-pyrazol-4-yl)-3-(oxolan-2-yl)morpholine-4-carboxamide', 'CHEMBL4975172', 'N-(1-butyl-5-methyl-1H-pyrazol-4-yl)-3-(oxolan-2-yl)morpholine-4-carboxamide', None]	336.216141	1.968	positive	enamdisc	pluskal_enamine_5010_I13_id
VMRQKELQNFZYML-UHFFFAOYSA-N	VMRQKELQNFZYML	CC1CCC(N(C)C(=O)CS(=O)(=O)c2ccc(O)cc2)CC1	CC1CCC(N(C)C(=O)CS(=O)(=O)c2ccc(O)cc2)CC1	2-(4-hydroxybenzenesulfonyl)-N-methyl-N-(4-methylcyclohexyl)acetamide	['2-(4-hydroxybenzenesulfonyl)-N-methyl-N-(4-methylcyclohexyl)acetamide']	325.134779	1.63258	both	enamdisc	pluskal_enamine_5010_I13_id
CFZCNVQNCIVFPO-UHFFFAOYSA-N	CFZCNVQNCIVFPO	CC1(C)CC(NC(=O)c2cc(=O)[nH]cc2)c2ccccc2O1	CC1(C)CC(NC(=O)c2cc(=O)[nH]cc2)c2ccccc2O1	Z1422078334	['Z1422078334', 'N-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-2-oxo-1,2-dihydropyridine-4-carboxamide', 'Z1422078334', 'N-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-2-oxo-1,2-dihydropyridine-4-carboxamide', None]	298.131742	2.7351600000000005	both	enamdisc	pluskal_enamine_5010_I13_id
WJHFODNWOFQBJS-DOTOQJQBSA-N	WJHFODNWOFQBJS	O=C1CCC(NS(=O)(=O)c2ccc(F)cc2)C(c2ccccc2)N1	O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1	rac-4-fluoro-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]benzene-1-sulfonamide	['rac-4-fluoro-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]benzene-1-sulfonamide']	348.094392	1.96118	both	enamdisc	pluskal_enamine_5010_I13_id
CXQMBSWCGPAATA-UHFFFAOYSA-N	CXQMBSWCGPAATA	O=C(NC1CCN(c2cc(Cl)ccc2)C1=O)c1nc2c(cc1)[nH]c(=O)[nH]2	O=C(NC1CCN(c2cc(Cl)ccc2)C1=O)c1nc2c(cc1)[nH]c(=O)[nH]2	Z2027643263	['Z2027643263', 'N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-5-carboxamide', 'Z2027643263', 'N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-5-carboxamide', None]	371.078517	1.47605	both	enamdisc	pluskal_enamine_5010_I13_id
UOUGFWVIFXLMKB-UHFFFAOYSA-N	UOUGFWVIFXLMKB	Cc1cc(N2C(=O)NC3(CCOCC3)C2=O)cc(F)c1	Cc1cc(N2C(=O)NC3(CCOCC3)C2=O)cc(F)c1	Z2086741676	['Z2086741676', '3-(3-fluoro-5-methylphenyl)-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione', 'Z2086741676', '3-(3-fluoro-5-methylphenyl)-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione', None]	278.106671	1.3042	missing	enamdisc	pluskal_enamine_5010_I13_id
VEWQDBZGGVUDRG-CQSZACIVSA-N	VEWQDBZGGVUDRG	O=C(O)C1CCCN(C(=O)c2cn(Cc3ccccc3)nc2)C1	O=C(O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccccc3)nc2)C1	Z2007169291	['Z2007169291', '(3R)-1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid', 'Z2007169291', '(3R)-1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid', None]	313.142641	1.75878	both	enamdisc	pluskal_enamine_5010_I13_id
PMQMZNUMZCJQKQ-UHFFFAOYSA-N	PMQMZNUMZCJQKQ	O=C(O)c1cccc2c1OCCN(CCc1cnccc1)C2	O=C(O)c1cccc2c1OCCN(CCc1cnccc1)C2	CHEMBL4932696	['CHEMBL4932696', 'Z2996671429', '4-[2-(pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylic acid', 'CHEMBL4932696', '4-[2-(pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylic acid', None]	298.131742	1.59036	both	enamdisc	pluskal_enamine_5010_I14_id
FGCYMKKPTAWVMP-UHFFFAOYSA-N	FGCYMKKPTAWVMP	COC(C)c1nc(CNC(=O)N2CCC3(CCO3)CC2)cs1	COC(C)c1nc(CNC(=O)N2CCC3(CCO3)CC2)cs1	N-{[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide	['N-{[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide']	325.146013	2.2055800000000003	positive	enamdisc	pluskal_enamine_5010_I14_id
QMKLZTCKPWBIOH-UHFFFAOYSA-N	QMKLZTCKPWBIOH	O=S(=O)(c1ccc(N2CCC(N3CCCC3)C2)cc1)C(F)(F)F	O=S(=O)(c1ccc(N2CCC(N3CCCC3)C2)cc1)C(F)(F)F	AKOS033008539	"['AKOS033008539', 'Z1051101054', ""1'-(4-trifluoromethanesulfonylphenyl)-1,3'-bipyrrolidine"", 'AKOS033008539', ""1'-(4-trifluoromethanesulfonylphenyl)-1,3'-bipyrrolidine"", None]"	348.111934	2.16598	positive	enamdisc	pluskal_enamine_5010_I14_id
MLISTORLTSKPKG-UHFFFAOYSA-N	MLISTORLTSKPKG	Cn1nc(C(=O)O)cc1C(=O)N1CCC(Cc2ccccc2)C1	Cn1nc(C(=O)O)cc1C(=O)N1CCC(Cc2ccccc2)C1	Z2755274154	['Z2755274154', '5-(3-benzylpyrrolidine-1-carbonyl)-1-methyl-1H-pyrazole-3-carboxylic acid', 'Z2755274154', '5-(3-benzylpyrrolidine-1-carbonyl)-1-methyl-1H-pyrazole-3-carboxylic acid', None]	313.142641	1.6589699999999996	both	enamdisc	pluskal_enamine_5010_I14_id
BFVBCCCTMZOLOX-UHFFFAOYSA-N	BFVBCCCTMZOLOX	CS(=O)(=O)c1ccccc1CC(=O)NC1CC1	CS(=O)(=O)c1ccccc1CC(=O)NC1CC1	Z2032262896	['Z2032262896', 'N-cyclopropyl-2-(2-methanesulfonylphenyl)acetamide', 'Z2032262896', 'N-cyclopropyl-2-(2-methanesulfonylphenyl)acetamide', None]	253.077264	0.7484799999999998	positive	enamdisc	pluskal_enamine_5010_I14_id
VQMJGZVBMQKBSO-UHFFFAOYSA-N	VQMJGZVBMQKBSO	COCc1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)ccc1	COCc1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)ccc1	AKOS033725406	['AKOS033725406', 'Z2000610263', '2-[4-Hydroxy-1-[3-(methoxymethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid', '2-{4-hydroxy-1-[3-(methoxymethyl)benzenesulfonyl]piperidin-4-yl}-2-methylpropanoic acid', 'AKOS033725406', '2-{4-hydroxy-1-[3-(methoxymethyl)benzenesulfonyl]piperidin-4-yl}-2-methylpropanoic acid', None]	371.140259	1.296679999999999	both	enamdisc	pluskal_enamine_5010_I14_id
UWYASFNNGHAUHL-UHFFFAOYSA-N	UWYASFNNGHAUHL	COc1c(S(=O)(=O)n2nnc3c2ccc(C)c3)cc(Cl)cc1	COc1c(S(=O)(=O)n2nnc3c2ccc(C)c3)cc(Cl)cc1	1-(5-chloro-2-methoxybenzenesulfonyl)-5-methyl-1H-1,2,3-benzotriazole	"['1-(5-chloro-2-methoxybenzenesulfonyl)-5-methyl-1H-1,2,3-benzotriazole'
 '325810-06-8'
 '4-chloro-2-[(5-methyl-1H-1,2,3-benzotriazol-1-yl)sulfonyl]phenyl methyl ether'
 'MFCD02173225' 'AKOS003616617' 'AG-690/13701838' 'Z3223578185'
 '1-(5-chloro-2-methoxyphenyl)sulfonyl-5-methylbenzotriazole']"	337.02879	1.5851699999999995	positive	enamdisc	pluskal_enamine_5010_I14_id
RXBBLOPFRLSAAG-UHFFFAOYSA-N	RXBBLOPFRLSAAG	Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1	Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1	Z2032895866	['Z2032895866', 'N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(propan-2-yl)furan-2-carboxamide', 'Z2032895866', 'N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(propan-2-yl)furan-2-carboxamide', None]	278.108899	3.440080000000002	positive	enamdisc	pluskal_enamine_5010_I14_id
WTYIIVLAFYXSEH-UONOGXRCSA-N	WTYIIVLAFYXSEH	NC(=O)CN1CCN(C(=O)C2CC2c2ccc(OC(F)(F)F)cc2)CC1	NC(=O)CN1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(OC(F)(F)F)cc2)CC1	2-{4-[(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperazin-1-yl}acetamide	['2-{4-[(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperazin-1-yl}acetamide']	371.145676	0.8010800000000002	both	enamdisc	pluskal_enamine_5010_I15_id
SYPNQUXXXUCEEZ-UHFFFAOYSA-N	SYPNQUXXXUCEEZ	O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1	O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1	2-(5-{5-azaspiro[2.4]heptan-1-yl}-1,2,4-oxadiazol-3-yl)-N-phenylacetamide	['2-(5-{5-azaspiro[2.4]heptan-1-yl}-1,2,4-oxadiazol-3-yl)-N-phenylacetamide']	298.142976	1.2277699999999994	positive	enamdisc	pluskal_enamine_5010_I15_id
UHDUSLQYHYSQLV-UHFFFAOYSA-N	UHDUSLQYHYSQLV	O=C1NCc2c1ncc(NC(=O)N1CCCC(F)C1)c2	O=C1NCc2c1ncc(NC(=O)N1CCCC(F)C1)c2	Z2957824655	['Z2957824655', '3-fluoro-N-{7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}piperidine-1-carboxamide', 'Z2957824655', '3-fluoro-N-{7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}piperidine-1-carboxamide', None]	278.117904	0.80077	both	enamdisc	pluskal_enamine_5010_I15_id
NBEWMPFYLDIUJX-UHFFFAOYSA-N	NBEWMPFYLDIUJX	Cc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCC(CO)C3)c2)cc1	Cc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCC(CO)C3)c2)cc1	Z1529863392	['Z1529863392', '{1-[1-(4-methylbenzenesulfonyl)-1H-pyrrole-3-carbonyl]pyrrolidin-3-yl}methanol', 'Z1529863392', '{1-[1-(4-methylbenzenesulfonyl)-1H-pyrrole-3-carbonyl]pyrrolidin-3-yl}methanol', None]	348.114378	1.27049	both	enamdisc	pluskal_enamine_5010_I15_id
MUGVIFLPNFBYOS-UHFFFAOYSA-N	MUGVIFLPNFBYOS	CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1	CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1	Z200512680	['Z200512680', 'N-methyl-1-[3-(quinolin-2-yl)propanoyl]piperidine-4-carboxamide', 'Z200512680', 'N-methyl-1-[3-(quinolin-2-yl)propanoyl]piperidine-4-carboxamide', None]	325.179027	1.6688699999999996	positive	enamdisc	pluskal_enamine_5010_I15_id
FVOGGLGLUAFMFB-UHFFFAOYSA-N	FVOGGLGLUAFMFB	CC1CSCCN1C(=O)c1nn2CCOc2c1	CC1CSCCN1C(=O)c1nn2CCOc2c1	Z2173098183	['Z2173098183', '3-methyl-4-{2H,3H-pyrazolo[3,2-b][1,3]oxazole-6-carbonyl}thiomorpholine', 'Z2173098183', '3-methyl-4-{2H,3H-pyrazolo[3,2-b][1,3]oxazole-6-carbonyl}thiomorpholine', None]	253.088498	0.3358799999999999	positive	enamdisc	pluskal_enamine_5010_I15_id
GOTNSCXERWEVNC-UHFFFAOYSA-N	GOTNSCXERWEVNC	O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2cscc2)cc1	O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2cscc2)cc1	Z608706168	['Z608706168', '4-{[2-(thiophen-3-yl)pyrrolidin-1-yl]sulfonyl}benzoic acid', 'Z608706168', '4-{[2-(thiophen-3-yl)pyrrolidin-1-yl]sulfonyl}benzoic acid', None]	337.04425	2.754670000000001	negative	enamdisc	pluskal_enamine_5010_I15_id
YOIVZABUVNRZJC-UHFFFAOYSA-N	YOIVZABUVNRZJC	CN(C)C(=O)C1CCCN1C(=O)c1c(-c2ccccc2)nco1	CN(C)C(=O)C1CCCN1C(=O)c1c(-c2ccccc2)nco1	AKOS033830903	"['AKOS033830903' 'Z2254374981'
 'N,N-dimethyl-1-(4-phenyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide']"	313.142641	1.5996699999999997	positive	enamdisc	pluskal_enamine_5010_I15_id
ZUQMCGPGSLXNGS-UHFFFAOYSA-N	ZUQMCGPGSLXNGS	O=C1CC(C(=O)Nc2cn(CC3CCCO3)nc2)CN1	O=C1CC(C(=O)Nc2cn(CC3CCCO3)nc2)CN1	AKOS017459058	['AKOS017459058', 'Z918051134', '5-oxo-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}pyrrolidine-3-carboxamide', 'AKOS017459058', '5-oxo-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}pyrrolidine-3-carboxamide', None]	278.13789	-0.2439099999999998	both	enamdisc	pluskal_enamine_5010_I16_id
IWYFCLYVIHFWGW-UHFFFAOYSA-N	IWYFCLYVIHFWGW	O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1	O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1	AKOS033574675	['AKOS033574675', 'Z808567828', '2-[1-[3-(Trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid', '2-{1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidin-2-yl}acetic acid', 'AKOS033574675', '2-{1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidin-2-yl}acetic acid', None]	337.059564	2.1704800000000004	both	enamdisc	pluskal_enamine_5010_I16_id
BBHXHOIGSKJYRU-UHFFFAOYSA-N	BBHXHOIGSKJYRU	CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1	CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1	AKOS031723710	['AKOS031723710', 'Z2039763417', '4-{[1-(2-methyloxolan-2-yl)ethyl]amino}-1-[2-(morpholin-4-yl)ethyl]pyrrolidin-2-one', 'AKOS031723710', '4-{[1-(2-methyloxolan-2-yl)ethyl]amino}-1-[2-(morpholin-4-yl)ethyl]pyrrolidin-2-one', None]	325.236542	0.466700000000001	positive	enamdisc	pluskal_enamine_5010_I16_id
PVQXAWSQCGYOIB-UHFFFAOYSA-N	PVQXAWSQCGYOIB	Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1	Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1	4-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one	['4-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one']	298.142976	0.6656799999999998	positive	enamdisc	pluskal_enamine_5010_I16_id
GWSDCHNUXVXNNX-UHFFFAOYSA-N	GWSDCHNUXVXNNX	CC(=O)Nc1nc(C(=O)N2CCCCC2)cs1	CC(=O)Nc1nc(C(=O)N2CCCCC2)cs1	Z382843634	['Z382843634', 'N-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetamide', 'Z382843634', 'N-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetamide', None]	253.088498	1.2922799999999994	both	enamdisc	pluskal_enamine_5010_I16_id
SBLOTLLQHGDPJU-UHFFFAOYSA-N	SBLOTLLQHGDPJU	COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1	COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1	Z1931060723	['Z1931060723', '4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylpyrrolidine-1-carboxamide', 'Z1931060723', '4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylpyrrolidine-1-carboxamide', None]	348.125611	1.2252599999999991	both	enamdisc	pluskal_enamine_5010_I16_id
XEJJDJWNOMPTOS-UHFFFAOYSA-N	XEJJDJWNOMPTOS	CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1	CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1	Z1590262598	['Z1590262598', '4-(3-{[2-(3-fluorophenyl)propan-2-yl]amino}-2-hydroxypropyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one', 'Z1590262598', '4-(3-{[2-(3-fluorophenyl)propan-2-yl]amino}-2-hydroxypropyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one', None]	371.16452	2.993360000000001	both	enamdisc	pluskal_enamine_5010_I16_id
JHSUYGFLVABNPM-UHFFFAOYSA-N	JHSUYGFLVABNPM	NC(=O)c1cc(C(=O)NCC(N)C2CC2)nn1-c1ccccc1	NC(=O)c1cc(C(=O)NCC(N)C2CC2)nn1-c1ccccc1	Z2440697563	['Z2440697563', 'N3-(2-amino-2-cyclopropylethyl)-1-phenyl-1H-pyrazole-3,5-dicarboxamide', 'Z2440697563', 'N3-(2-amino-2-cyclopropylethyl)-1-phenyl-1H-pyrazole-3,5-dicarboxamide', None]	313.153875	0.1388700000000005	positive	enamdisc	pluskal_enamine_5010_I16_id
GLDZYCOPAGPMNE-UHFFFAOYSA-N	GLDZYCOPAGPMNE	Cc1nn(C)c2c1cc(C(=O)Nc1n[nH]c(C(C)C)c1)cn2	Cc1nn(C)c2c1cc(C(=O)Nc1n[nH]c(C(C)C)c1)cn2	Z1097484753	['Z1097484753', '1,3-dimethyl-N-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', 'Z1097484753', '1,3-dimethyl-N-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide', None]	298.154209	1.40236	both	enamdisc	pluskal_enamine_5010_I17_id
XHWDWSFMHPLOCA-UHFFFAOYSA-N	XHWDWSFMHPLOCA	O=C(O)c1ccc(NS(=O)(=O)c2cn(C3CCOC3)nc2)cc1	O=C(O)c1ccc(NS(=O)(=O)c2cn(C3CCOC3)nc2)cc1	Z1497354139	['Z1497354139', '4-[[1-(Oxolan-3-yl)pyrazol-4-yl]sulfonylamino]benzoic acid', '4-[1-(oxolan-3-yl)-1H-pyrazole-4-sulfonamido]benzoic acid', 'Z1497354139', '4-[1-(oxolan-3-yl)-1H-pyrazole-4-sulfonamido]benzoic acid', None]	337.073242	0.8001699999999998	negative	enamdisc	pluskal_enamine_5010_I17_id
JHMGANXBBWUJOG-UHFFFAOYSA-N	JHMGANXBBWUJOG	CC(C)Oc1cncc(C(=O)NC2(C)CCCOC2)c1	CC(C)Oc1cncc(C(=O)NC2(C)CCCOC2)c1	Z1579222596	['Z1579222596', 'N-(3-methyloxan-3-yl)-5-(propan-2-yloxy)pyridine-3-carboxamide', 'Z1579222596', 'N-(3-methyloxan-3-yl)-5-(propan-2-yloxy)pyridine-3-carboxamide', None]	278.163043	1.65058	positive	enamdisc	pluskal_enamine_5010_I17_id
WUMSHAVYPXNFBW-UHFFFAOYSA-N	WUMSHAVYPXNFBW	CC(C(=O)O)N(Cc1cnccc1)S(=O)(=O)c1cscc1	CC(C(=O)O)N(Cc1cnccc1)S(=O)(=O)c1cscc1	2-{N-[(pyridin-3-yl)methyl]thiophene-3-sulfonamido}propanoic acid	['2-{N-[(pyridin-3-yl)methyl]thiophene-3-sulfonamido}propanoic acid']	326.039499	1.6443800000000002	both	enamdisc	pluskal_enamine_5010_I17_id
MATACMUGADDPLQ-UHFFFAOYSA-N	MATACMUGADDPLQ	CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1	CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1	AKOS033110760	['AKOS033110760', 'Z1147995635', '5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-N,N-dimethylpyridin-2-amine', 'AKOS033110760', '5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-N,N-dimethylpyridin-2-amine', None]	313.15904	2.4263700000000004	positive	enamdisc	pluskal_enamine_5010_I17_id
RUFZROPMEMTIBP-UHFFFAOYSA-N	RUFZROPMEMTIBP	Cc1cc(C)cc(C(O)CNC(=O)C2(c3ccc(F)cc3)CCOCC2)c1	Cc1cc(C)cc(C(O)CNC(=O)C2(c3ccc(F)cc3)CCOCC2)c1	N-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide	['N-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide']	371.189672	3.121700000000001	both	enamdisc	pluskal_enamine_5010_I17_id
ZTCDCJXTDSGECB-UHFFFAOYSA-N	ZTCDCJXTDSGECB	Cc1c(C(=O)Nc2nc(CN3CCOCC3)cs2)oc(C2CC2)n1	Cc1c(C(=O)Nc2nc(CN3CCOCC3)cs2)oc(C2CC2)n1	AKOS031267705	['AKOS031267705', 'Z1676920246', '2-cyclopropyl-4-methyl-N-{4-[(morpholin-4-yl)methyl]-1,3-thiazol-2-yl}-1,3-oxazole-5-carboxamide', 'AKOS031267705', '2-cyclopropyl-4-methyl-N-{4-[(morpholin-4-yl)methyl]-1,3-thiazol-2-yl}-1,3-oxazole-5-carboxamide', None]	348.125611	1.80197	both	enamdisc	pluskal_enamine_5010_I17_id
VFXBBHIGJTXGOV-ZETCQYMHSA-N	VFXBBHIGJTXGOV	CC(C)(C)C(=O)Nc1nc2c(CC(N)CC2)s1	CC(C)(C)C(=O)Nc1nc2c(C[C@@H](N)CC2)s1	N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2,2-dimethylpropanamide	['N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2,2-dimethylpropanamide']	253.124883	1.4536699999999998	positive	enamdisc	pluskal_enamine_5010_I17_id
CXAUHLBCUOHGMA-UHFFFAOYSA-N	CXAUHLBCUOHGMA	CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1	CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1	AKOS034140033	['AKOS034140033', 'Z3068691823', '2-[acetyl(methyl)amino]-N-[2-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]acetamide', 'N-(2-{1-[(4-chlorophenyl)methyl]-1H-imidazol-4-yl}ethyl)-2-(N-methylacetamido)acetamide', 'AKOS034140033', 'N-(2-{1-[(4-chlorophenyl)methyl]-1H-imidazol-4-yl}ethyl)-2-(N-methylacetamido)acetamide', None]	348.135304	1.61238	positive	enamdisc	pluskal_enamine_5010_I18_id
KITIELFSVBIDKM-UHFFFAOYSA-N	KITIELFSVBIDKM	COC(=O)C1CCC1C(=O)NC1CC2CCC1O2	COC(=O)C1CCC1C(=O)NC1CC2CCC1O2	AKOS033756759	['AKOS033756759', 'Z2072723034', 'Methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate', 'methyl 2-({7-oxabicyclo[2.2.1]heptan-2-yl}carbamoyl)cyclobutane-1-carboxylate', 'AKOS033756759', 'methyl 2-({7-oxabicyclo[2.2.1]heptan-2-yl}carbamoyl)cyclobutane-1-carboxylate', None]	253.131408	0.6216999999999995	positive	enamdisc	pluskal_enamine_5010_I18_id
HPWMFQVTTXJFJY-UHFFFAOYSA-N	HPWMFQVTTXJFJY	COc1c(C)cc(CN(C)C(=O)c2n[nH]c3c2CCC3)cc1C	COc1c(C)cc(CN(C)C(=O)c2n[nH]c3c2CCC3)cc1C	AKOS032971933	['AKOS032971933', 'Z1001564670', 'N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', 'AKOS032971933', 'N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide', None]	313.179027	2.005369999999999	positive	enamdisc	pluskal_enamine_5010_I18_id
JOZYXOUPBZAXSO-UHFFFAOYSA-N	JOZYXOUPBZAXSO	Cn1cncc1CCC(=O)NCC(=O)N1CCCCC1	Cn1cncc1CCC(=O)NCC(=O)N1CCCCC1	Z1836075930	['Z1836075930', '3-(1-methyl-1H-imidazol-5-yl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]propanamide', 'Z1836075930', '3-(1-methyl-1H-imidazol-5-yl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]propanamide', None]	278.174276	0.4266900000000002	positive	enamdisc	pluskal_enamine_5010_I18_id
QSUHSYSQCPINBP-UHFFFAOYSA-N	QSUHSYSQCPINBP	CNC(=O)C1CCCCN1C(=O)c1c(Cl)c2c(ccc(F)c2)[nH]1	CNC(=O)C1CCCCN1C(=O)c1c(Cl)c2c(ccc(F)c2)[nH]1	Z748300592	['Z748300592', '1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-N-methylpiperidine-2-carboxamide', 'Z748300592', '1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-N-methylpiperidine-2-carboxamide', None]	337.099333	2.21797	both	enamdisc	pluskal_enamine_5010_I18_id
KRHFNJAVRQNDFJ-UHFFFAOYSA-N	KRHFNJAVRQNDFJ	CCC(=O)NCc1cc(-n2cc(C3CCCC3)nn2)ccc1	CCC(=O)NCc1cc(-n2cc(C3CCCC3)nn2)ccc1	N-{[3-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)phenyl]methyl}propanamide	['N-{[3-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)phenyl]methyl}propanamide']	298.179361	2.651670000000001	both	enamdisc	pluskal_enamine_5010_I18_id
WOOGCZCPVJJGLV-UHFFFAOYSA-N	WOOGCZCPVJJGLV	CCN(C1CCN(C(=O)C(c2cncn2C)N(C)C)CC1)S(C)(=O)=O	CCN(C1CCN(C(=O)C(c2cncn2C)N(C)C)CC1)S(C)(=O)=O	Z1979191584	['Z1979191584', 'N-{1-[2-(dimethylamino)-2-(1-methyl-1H-imidazol-5-yl)acetyl]piperidin-4-yl}-N-ethylmethanesulfonamide', 'Z1979191584', 'N-{1-[2-(dimethylamino)-2-(1-methyl-1H-imidazol-5-yl)acetyl]piperidin-4-yl}-N-ethylmethanesulfonamide', None]	371.199111	0.240590000000002	both	enamdisc	pluskal_enamine_5010_I18_id
JGHFSJCAQPNBRW-UHFFFAOYSA-N	JGHFSJCAQPNBRW	Cc1c(CCS(=O)(=O)NC(=O)C(C)C(C)(F)F)scn1	Cc1c(CCS(=O)(=O)NC(=O)C(C)C(C)(F)F)scn1	Z2224349971	['Z2224349971', '3,3-difluoro-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethanesulfonyl]butanamide', 'Z2224349971', '3,3-difluoro-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethanesulfonyl]butanamide', None]	326.057041	1.6219	both	enamdisc	pluskal_enamine_5010_I18_id
KRBWBZAYEYCWMS-UHFFFAOYSA-N	KRBWBZAYEYCWMS	CN1CCC(N2CCC(c3c[nH]c4c3cccn4)CC2)C1=O	CN1CCC(N2CCC(c3c[nH]c4c3cccn4)CC2)C1=O	Z1262979921	['Z1262979921', '1-methyl-3-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidin-1-yl)pyrrolidin-2-one', 'Z1262979921', '1-methyl-3-(4-{1H-pyrrolo[2,3-b]pyridin-3-yl}piperidin-1-yl)pyrrolidin-2-one', None]	298.179361	1.4898699999999996	positive	enamdisc	pluskal_enamine_5010_I19_id
GAYAMBCVUMSEIR-UHFFFAOYSA-N	GAYAMBCVUMSEIR	CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1	CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1	Z2000090294	['Z2000090294', 'N-[(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(sulfamoylmethyl)piperidine-1-carboxamide', 'Z2000090294', 'N-[(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(sulfamoylmethyl)piperidine-1-carboxamide', None]	371.199111	0.5908700000000026	both	enamdisc	pluskal_enamine_5010_I19_id
CWQKVCHHXFHMPX-JTQLQIEISA-N	CWQKVCHHXFHMPX	CCN(Cc1cc(-c2c(C)n(C)nc2)no1)C(C)CO	CCN(Cc1cc(-c2c(C)n(C)nc2)no1)[C@@H](C)CO	Z2219642776	['Z2219642776', '(2S)-2-({[3-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-5-yl]methyl}(ethyl)amino)propan-1-ol', 'Z2219642776', '(2S)-2-({[3-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-5-yl]methyl}(ethyl)amino)propan-1-ol', None]	278.174276	1.09678	positive	enamdisc	pluskal_enamine_5010_I19_id
YILVDUCPVXQHCD-NSHDSACASA-N	YILVDUCPVXQHCD	COc1c(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc(C#N)c1	COc1c(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)ccc(C#N)c1	Z1738269265	['Z1738269265', '(2S)-2-(4-cyano-2-methoxybenzenesulfonamido)-4-methylpentanoic acid', 'Z1738269265', '(2S)-2-(4-cyano-2-methoxybenzenesulfonamido)-4-methylpentanoic acid', None]	326.093643	0.7193500000000004	negative	enamdisc	pluskal_enamine_5010_I19_id
OMXDBFGJPVIBSY-UHFFFAOYSA-N	OMXDBFGJPVIBSY	CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2	CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2	AKOS011089636	['AKOS011089636', 'Z875053384', '2-(2-{bicyclo[2.2.1]heptan-2-yl}-N-methylacetamido)butanoic acid', 'AKOS011089636', '2-(2-{bicyclo[2.2.1]heptan-2-yl}-N-methylacetamido)butanoic acid', None]	253.167794	2.1343	both	enamdisc	pluskal_enamine_5010_I19_id
MUQYULCGKFARHN-UHFFFAOYSA-N	MUQYULCGKFARHN	O=C1CCc2c(ccc(NC(=O)c3cc4c(cc3)NC(=O)CO4)c2)N1	O=C1CCc2c(ccc(NC(=O)c3cc4c(cc3)NC(=O)CO4)c2)N1	Z366884858	['Z366884858', '3-oxo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4H-1,4-benzoxazine-7-carboxamide', '3-oxo-N-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide', 'Z366884858', '3-oxo-N-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide', None]	337.106256	0.4408399999999998	both	enamdisc	pluskal_enamine_5010_I19_id
KLIPTRXNXPMMNO-UHFFFAOYSA-N	KLIPTRXNXPMMNO	Cc1nc(C2(NC(=O)CC(C)c3ccccc3)CCCC2)no1	Cc1nc(C2(NC(=O)CC(C)c3ccccc3)CCCC2)no1	Z243111118	['Z243111118', 'N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-phenylbutanamide', 'Z243111118', 'N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-phenylbutanamide', None]	313.179027	3.293190000000002	positive	enamdisc	pluskal_enamine_5010_I19_id
LQENDPCSGCFXDY-UHFFFAOYSA-N	LQENDPCSGCFXDY	Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1	Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1	AKOS033465889	['AKOS033465889', 'Z1613357290', 'N-[1-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-6-methyl-1,4-oxazepane-4-carboxamide', 'AKOS033465889', 'N-[1-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-6-methyl-1,4-oxazepane-4-carboxamide', None]	348.135304	2.708990000000001	positive	enamdisc	pluskal_enamine_5010_I19_id
TUTSYKPSLIHDQA-UHFFFAOYSA-N	TUTSYKPSLIHDQA	O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1	O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1	AKOS008988202	['AKOS008988202', 'Z85906542', '2-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]acetic acid', '2-{2-[(4-fluorophenyl)formamido]acetamido}acetic acid', 'AKOS008988202', '2-{2-[(4-fluorophenyl)formamido]acetamido}acetic acid', None]	254.070285	-0.29841	both	enamdisc	pluskal_enamine_5010_I20_id
GNIQXGMHJYRHRQ-UHFFFAOYSA-N	GNIQXGMHJYRHRQ	CCN(C(=O)c1ccc(-n2ccnn2)cc1)C1CCCCC1	CCN(C(=O)c1ccc(-n2ccnn2)cc1)C1CCCCC1	Z1533343784	['Z1533343784', 'N-cyclohexyl-N-ethyl-4-(1H-1,2,3-triazol-1-yl)benzamide', 'Z1533343784', 'N-cyclohexyl-N-ethyl-4-(1H-1,2,3-triazol-1-yl)benzamide', None]	298.179361	2.817380000000001	positive	enamdisc	pluskal_enamine_5010_I20_id
DMEKQONNURHGPK-UHFFFAOYSA-N	DMEKQONNURHGPK	Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1	Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1	AKOS034074963	['AKOS034074963', 'Z2900720923', '2-Fluoroethyl 4-[[3-(6-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate', '2-fluoroethyl 4-{[3-(6-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-1-carboxylate', 'AKOS034074963', '2-fluoroethyl 4-{[3-(6-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-1-carboxylate', None]	348.159769	2.31118	positive	enamdisc	pluskal_enamine_5010_I20_id
UWRKQKSDCZJZCX-UHFFFAOYSA-N	UWRKQKSDCZJZCX	Cn1cnc2c1CCNC21CCOCC1	Cn1cnc2c1CCNC21CCOCC1	EN300-262912	"['EN300-262912'
 ""1-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxane]""
 '1504873-27-1' '2243511-82-0'
 ""1-Methylspiro[6,7-dihydro-5H-imidazo[4,5-c]pyridine-4,4'-oxane];dihydrochloride""
 'EN300-6486908' 'Z3334402673'
 ""1-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-oxane] dihydrochloride""]"	207.137162	0.4620799999999998	positive	enamdisc	pluskal_enamine_5010_I20_id
GQSHBRNDSGUXON-UHFFFAOYSA-N	GQSHBRNDSGUXON	Nc1c(C(=O)N2CCC(c3nccc(C(F)(F)F)n3)C2)nccc1	Nc1c(C(=O)N2CCC(c3nccc(C(F)(F)F)n3)C2)nccc1	AKOS034100760	['AKOS034100760', 'Z2964286256', '(3-Aminopyridin-2-yl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methanone', '2-{3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl}pyridin-3-amine', 'AKOS034100760', '2-{3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl}pyridin-3-amine', None]	337.115045	1.55756	positive	enamdisc	pluskal_enamine_5010_I20_id
KVRDXCVFLUGWAS-UHFFFAOYSA-N	KVRDXCVFLUGWAS	CC(CN1CCCCC1)NC(=O)NC1c2ccccc2CC12CCOCC2	CC(CN1CCCCC1)NC(=O)NC1c2ccccc2CC12CCOCC2	Z2180540391	"['Z2180540391', ""3-{1,3-dihydrospiro[indene-2,4'-oxan]-3-yl}-1-[1-(piperidin-1-yl)propan-2-yl]urea"", 'Z2180540391', ""3-{1,3-dihydrospiro[indene-2,4'-oxan]-3-yl}-1-[1-(piperidin-1-yl)propan-2-yl]urea"", None]"	371.257277	3.1447800000000017	both	enamdisc	pluskal_enamine_5010_I20_id
ZDGVOFHOTIOUPU-UHFFFAOYSA-N	ZDGVOFHOTIOUPU	CC(NC(=O)c1c(-c2cc(Cl)ccc2)[nH]nc1)c1ccc[nH]1	CC(NC(=O)c1c(-c2cc(Cl)ccc2)[nH]nc1)c1ccc[nH]1	Z1535441991	['Z1535441991', '3-(3-chlorophenyl)-N-[1-(1H-pyrrol-2-yl)ethyl]-1H-pyrazole-4-carboxamide', 'Z1535441991', '3-(3-chlorophenyl)-N-[1-(1H-pyrrol-2-yl)ethyl]-1H-pyrazole-4-carboxamide', None]	314.093439	3.0597600000000007	both	enamdisc	pluskal_enamine_5010_I20_id
CJBHRJOIUFICAW-UHFFFAOYSA-N	CJBHRJOIUFICAW	CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1	CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1	AKOS026400903	['AKOS026400903', 'Z1870484805', '1-({[4-(ethylsulfamoyl)phenyl]methyl}carbamoyl)cyclopropane-1-carboxylic acid', 'AKOS026400903', '1-({[4-(ethylsulfamoyl)phenyl]methyl}carbamoyl)cyclopropane-1-carboxylic acid', None]	326.093643	0.3030800000000002	both	enamdisc	pluskal_enamine_5010_I20_id
LCVMYUANLPUWJH-UHFFFAOYSA-N	LCVMYUANLPUWJH	CC(=O)NC(CC(=O)N1CCCC1CN1CCCCC1)c1ccc(C)cc1	CC(=O)NC(CC(=O)N1CCCC1CN1CCCCC1)c1ccc(C)cc1	Z1081884550	['Z1081884550', 'N-[1-(4-methylphenyl)-3-oxo-3-{2-[(piperidin-1-yl)methyl]pyrrolidin-1-yl}propyl]acetamide', 'Z1081884550', 'N-[1-(4-methylphenyl)-3-oxo-3-{2-[(piperidin-1-yl)methyl]pyrrolidin-1-yl}propyl]acetamide', None]	371.257277	2.929800000000001	positive	enamdisc	pluskal_enamine_5010_I21_id
SRWMMHORNSDDHB-UHFFFAOYSA-N	SRWMMHORNSDDHB	CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O	CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O	Z3040183303	['Z3040183303', 'N-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide', 'Z3040183303', 'N-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide', None]	337.119319	1.82189	both	enamdisc	pluskal_enamine_5010_I21_id
WWAWWZDYODWOCM-UHFFFAOYSA-N	WWAWWZDYODWOCM	CCn1nc(C)c(Cn2cnc3c(sc4c3cccn4)c2=O)n1	CCn1nc(C)c(Cn2cnc3c(sc4c3cccn4)c2=O)n1	5-[(2-ethyl-5-methyl-2H-1,2,3-triazol-4-yl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,10,12-pentaen-6-one	['5-[(2-ethyl-5-methyl-2H-1,2,3-triazol-4-yl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,10,12-pentaen-6-one']	326.09498	1.90795	positive	enamdisc	pluskal_enamine_5010_I21_id
URJRBEDYTWZCNI-UHFFFAOYSA-N	URJRBEDYTWZCNI	CC(c1nc(-c2nocc2)no1)n1ccc(C(F)(F)F)n1	CC(c1nc(-c2nocc2)no1)n1ccc(C(F)(F)F)n1	Z2773574124	['Z2773574124', '3-(1,2-oxazol-3-yl)-5-{1-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,2,4-oxadiazole', 'Z2773574124', '3-(1,2-oxazol-3-yl)-5-{1-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,2,4-oxadiazole', None]	299.063009	2.05976	positive	enamdisc	pluskal_enamine_5010_I21_id
QIMXRZMEIZGDMJ-UHFFFAOYSA-N	QIMXRZMEIZGDMJ	O=C(NC1(CO)CCOC1)c1c2occc2cc(F)c1	O=C(NC1(CO)CCOC1)c1c2occc2cc(F)c1	AKOS034094978	['AKOS034094978', 'Z2958433948', '5-fluoro-N-[3-(hydroxymethyl)oxolan-3-yl]-1-benzofuran-7-carboxamide', 'AKOS034094978', '5-fluoro-N-[3-(hydroxymethyl)oxolan-3-yl]-1-benzofuran-7-carboxamide', None]	279.090686	0.9699699999999996	both	enamdisc	pluskal_enamine_5010_I21_id
JICVTMXWSNXFOY-UHFFFAOYSA-N	JICVTMXWSNXFOY	COCCN1CN(C(=O)c2cscn2)CC1=O	COCCN1CN(C(=O)c2cscn2)CC1=O	Z2016030119	"['Z2016030119'
 '3-(2-Methoxyethyl)-1-(1,3-thiazole-4-carbonyl)imidazolidin-4-one']"	255.067762	-0.0233099999999999	positive	enamdisc	pluskal_enamine_5010_I21_id
BENKJIWVGHZYCX-UHFFFAOYSA-N	BENKJIWVGHZYCX	Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1	Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1	Z3409607744	['Z3409607744', 'Z3409607802', 'Z3409607911', '3-(dimethylamino)-4-methyl-N-[(1s,3s)-3-[(1H-pyrazol-1-yl)methyl]cyclobutyl]benzene-1-sulfonamide', 'Z3409607744', '3-(dimethylamino)-4-methyl-N-[(1s,3s)-3-[(1H-pyrazol-1-yl)methyl]cyclobutyl]benzene-1-sulfonamide', None]	348.161997	1.4712899999999995	both	enamdisc	pluskal_enamine_5010_I21_id
HCPRWNNZOOQUED-UHFFFAOYSA-N	HCPRWNNZOOQUED	CC(CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1)C(=O)O	CC(CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1)C(=O)O	AKOS011970861	['AKOS011970861', '3-{[3-(dimethylsulfamoyl)phenyl]formamido}-2-methylpropanoic acid', 'AKOS011970861', '3-{[3-(dimethylsulfamoyl)phenyl]formamido}-2-methylpropanoic acid', None]	314.093643	0.2246800000000006	both	enamdisc	pluskal_enamine_5010_I21_id
NJNIDPNTJHJRDR-UHFFFAOYSA-N	NJNIDPNTJHJRDR	Cc1c(C(=O)NCc2nc(C(C)(C)C)cs2)nco1	Cc1c(C(=O)NCc2nc(C(C)(C)C)cs2)nco1	Z1129737587	['Z1129737587', 'N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide', 'Z1129737587', 'N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide', None]	279.104148	2.4481800000000007	positive	enamdisc	pluskal_enamine_5010_I22_id
PQTAJKRPHRHJGE-UHFFFAOYSA-N	PQTAJKRPHRHJGE	CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2c1cccn2	CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2c1cccn2	AKOS033545234	['AKOS033545234', 'Z1689800211', '1-(2-ethyl-4-phenylpiperazin-1-yl)-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one', 'AKOS033545234', '1-(2-ethyl-4-phenylpiperazin-1-yl)-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one', None]	348.195011	2.36906	both	enamdisc	pluskal_enamine_5010_I22_id
DXCIAYZFHQZGSY-BXKDBHETSA-N	DXCIAYZFHQZGSY	CNC(=O)CC1CN(C(=O)NCc2c(Cl)cccn2)CC1O	CNC(=O)C[C@@H]1CN(C(=O)NCc2c(Cl)cccn2)C[C@H]1O	Z3687030623	['Z3687030623', 'rac-(3R,4S)-N-[(3-chloropyridin-2-yl)methyl]-3-hydroxy-4-[(methylcarbamoyl)methyl]pyrrolidine-1-carboxamide', 'Z3687030623', 'rac-(3R,4S)-N-[(3-chloropyridin-2-yl)methyl]-3-hydroxy-4-[(methylcarbamoyl)methyl]pyrrolidine-1-carboxamide', None]	326.114568	0.3186899999999997	both	enamdisc	pluskal_enamine_5010_I22_id
XXQOMTWTRBZRQN-UHFFFAOYSA-N	XXQOMTWTRBZRQN	CN(C)C(=O)c1ccc(NCc2ccncc2)cc1	CN(C)C(=O)c1ccc(NCc2ccncc2)cc1	AKOS005899964	['AKOS005899964', 'Z139975470', 'N,N-dimethyl-4-{[(pyridin-4-yl)methyl]amino}benzamide', 'AKOS005899964', 'N,N-dimethyl-4-{[(pyridin-4-yl)methyl]amino}benzamide', None]	255.137162	1.90547	positive	enamdisc	pluskal_enamine_5010_I22_id
LFDQHUPLEGPUSE-UHFFFAOYSA-N	LFDQHUPLEGPUSE	CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1	CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1	AKOS033495656	['AKOS033495656', 'Z1643364492', '4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine', 'AKOS033495656', '4-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine', None]	314.108899	2.817260000000001	positive	enamdisc	pluskal_enamine_5010_I22_id
LJKSLAQIDIZRLH-UHFFFAOYSA-N	LJKSLAQIDIZRLH	CC(C1CC1)N(C1CC1)S(=O)(=O)c1c(C(=O)O)cco1	CC(C1CC1)N(C1CC1)S(=O)(=O)c1c(C(=O)O)cco1	Z2790324320	['Z2790324320', '2-[cyclopropyl(1-cyclopropylethyl)sulfamoyl]furan-3-carboxylic acid', 'Z2790324320', '2-[cyclopropyl(1-cyclopropylethyl)sulfamoyl]furan-3-carboxylic acid', None]	299.082744	1.7666800000000005	negative	enamdisc	pluskal_enamine_5010_I22_id
LSWIFQJVEVOQHO-UHFFFAOYSA-N	LSWIFQJVEVOQHO	CC1CN(C(=O)c2ccnc3ccccc23)CCN1CC(F)(F)F	CC1CN(C(=O)c2ccnc3ccccc23)CCN1CC(F)(F)F	Z1542529811	['Z1542529811', '4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]quinoline', 'Z1542529811', '4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]quinoline', None]	337.140197	2.4602700000000004	positive	enamdisc	pluskal_enamine_5010_I22_id
OBDLUNMGBGKAGH-UHFFFAOYSA-N	OBDLUNMGBGKAGH	COc1cc(Oc2cnc(C(=O)NC3(CCO)CCOCC3)cc2)ccc1	COc1cc(Oc2cnc(C(=O)NC3(CCO)CCOCC3)cc2)ccc1	Z2273580412	['Z2273580412', 'N-[4-(2-hydroxyethyl)oxan-4-yl]-5-(3-methoxyphenoxy)pyridine-2-carboxamide', 'Z2273580412', 'N-[4-(2-hydroxyethyl)oxan-4-yl]-5-(3-methoxyphenoxy)pyridine-2-carboxamide', None]	372.168522	1.1019599999999994	positive	enamdisc	pluskal_enamine_5010_I22_id
HDFSGHIYRXRLNN-UHFFFAOYSA-N	HDFSGHIYRXRLNN	O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1	O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1	AKOS033991774	['AKOS033991774', 'Z2712109837', '3-(difluoromethyl)-2-fluoro-N-(6-oxo-5-azaspiro[3.5]nonan-9-yl)benzamide', '3-(difluoromethyl)-2-fluoro-N-{6-oxo-5-azaspiro[3.5]nonan-9-yl}benzamide', 'AKOS033991774', '3-(difluoromethyl)-2-fluoro-N-{6-oxo-5-azaspiro[3.5]nonan-9-yl}benzamide', None]	326.124212	2.5849800000000007	both	enamdisc	pluskal_enamine_5010_J3_id
FZCCBCOXWAGGHM-LWNNLKQOSA-N	FZCCBCOXWAGGHM	Cc1nc(N(C)C)c(NC(=O)NC(C)C2CC(C(=O)O)C2(C)C)cc1	Cc1nc(N(C)C)c(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)O)C2(C)C)cc1	Z2493053011	['Z2493053011', '(1S,3R)-3-[1-[[2-(dimethylamino)-6-methylpyridin-3-yl]carbamoylamino]ethyl]-2,2-dimethylcyclobutane-1-carboxylic acid', 'rac-(1R,3S)-3-[1-({[2-(dimethylamino)-6-methylpyridin-3-yl]carbamoyl}amino)ethyl]-2,2-dimethylcyclobutane-1-carboxylic acid', 'Z2493053011', 'rac-(1R,3S)-3-[1-({[2-(dimethylamino)-6-methylpyridin-3-yl]carbamoyl}amino)ethyl]-2,2-dimethylcyclobutane-1-carboxylic acid', None]	348.216141	1.89699	both	enamdisc	pluskal_enamine_5010_J3_id
NCRHUCQNWLWBQL-UHFFFAOYSA-N	NCRHUCQNWLWBQL	COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1	COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1	3-(methoxymethyl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide	['3-(methoxymethyl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide']	337.142641	2.6490400000000003	both	enamdisc	pluskal_enamine_5010_J3_id
ACPIBRJMZCTLRG-UHFFFAOYSA-N	ACPIBRJMZCTLRG	O=C(Nc1cc2c(cc1)COC2)c1coc(C2CCOCC2)n1	O=C(Nc1cc2c(cc1)COC2)c1coc(C2CCOCC2)n1	Z1885604508	['Z1885604508', 'N-(1,3-dihydro-2-benzofuran-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', 'Z1885604508', 'N-(1,3-dihydro-2-benzofuran-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', None]	314.126657	2.25165	positive	enamdisc	pluskal_enamine_5010_J3_id
YNDLVUBOQRYVGZ-DJJJIMSYSA-N	YNDLVUBOQRYVGZ	O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CC2COCC2(C(=O)N2CCCC2)C1	O=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@H]2COC[C@@]2(C(=O)N2CCCC2)C1	rac-6-[(3aR,6aR)-3a-(pyrrolidine-1-carbonyl)-hexahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropyl-3,4-dihydropyrimidin-4-one	['rac-6-[(3aR,6aR)-3a-(pyrrolidine-1-carbonyl)-hexahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropyl-3,4-dihydropyrimidin-4-one']	372.179755	1.1487699999999996	both	enamdisc	pluskal_enamine_5010_J3_id
RVZNMQGZSWJKPL-UHFFFAOYSA-N	RVZNMQGZSWJKPL	Cc1ccccc1NC(=O)Cn1ccnc1C1CC1	Cc1ccccc1NC(=O)Cn1ccnc1C1CC1	Z2680005130	['Z2680005130', '2-(2-cyclopropyl-1H-imidazol-1-yl)-N-(2-methylphenyl)acetamide', 'Z2680005130', '2-(2-cyclopropyl-1H-imidazol-1-yl)-N-(2-methylphenyl)acetamide', None]	255.137162	2.2175900000000004	both	enamdisc	pluskal_enamine_5010_J3_id
LRRPJJITHABZKX-UHFFFAOYSA-N	LRRPJJITHABZKX	NC(=O)C1CCCCN1C(=O)CCc1cc2c(cc1)[nH]cc2	NC(=O)C1CCCCN1C(=O)CCc1cc2c(cc1)[nH]cc2	Z1592820825	['Z1592820825', '1-[3-(1H-indol-5-yl)propanoyl]piperidine-2-carboxamide', 'Z1592820825', '1-[3-(1H-indol-5-yl)propanoyl]piperidine-2-carboxamide', None]	299.163377	1.4837699999999991	both	enamdisc	pluskal_enamine_5010_J3_id
QANGIGFDDLUGBK-TVQRCGJNSA-N	QANGIGFDDLUGBK	O=C(CCn1[nH]c(=O)ccc1=O)N1CCC2CC2(O)C1	O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1	rac-1-{3-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-3-oxopropyl}-1,2,3,6-tetrahydropyridazine-3,6-dione	['rac-1-{3-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-3-oxopropyl}-1,2,3,6-tetrahydropyridazine-3,6-dione']	279.121906	0.7097799999999999	both	enamdisc	pluskal_enamine_5010_J3_id
BLGOSNUUPNFHFT-UHFFFAOYSA-N	BLGOSNUUPNFHFT	COc1c(OC(F)F)cc(CNC(=O)N2CCCC(C)(OC)CC2)cc1	COc1c(OC(F)F)cc(CNC(=O)N2CCCC(C)(OC)CC2)cc1	AKOS033686039	['AKOS033686039', 'Z1948662224', 'N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-methoxy-4-methylazepane-1-carboxamide', 'N-{[3-(difluoromethoxy)-4-methoxyphenyl]methyl}-4-methoxy-4-methylazepane-1-carboxamide', 'AKOS033686039', 'N-{[3-(difluoromethoxy)-4-methoxyphenyl]methyl}-4-methoxy-4-methylazepane-1-carboxamide', None]	372.186064	2.417670000000001	positive	enamdisc	pluskal_enamine_5010_J4_id
MFBUOCKHILFLAQ-UHFFFAOYSA-N	MFBUOCKHILFLAQ	NS(=O)(=O)c1ccccc1CNC(=O)C(O)C1CCCCC1	NS(=O)(=O)c1ccccc1CNC(=O)C(O)C1CCCCC1	AKOS033797734	"['AKOS033797734' 'Z2201244509'
 '2-cyclohexyl-2-hydroxy-N-[(2-sulfamoylphenyl)methyl]acetamide']"	326.130028	0.7286799999999999	both	enamdisc	pluskal_enamine_5010_J4_id
HQXPORMVZAXNNT-DGCLKSJQSA-N	HQXPORMVZAXNNT	CCc1c(CN2CCCC3OCCC32)cc(C(=O)O)o1	CCc1c(CN2CCC[C@H]3OCC[C@H]32)cc(C(=O)O)o1	rac-4-{[(3aR,7aR)-octahydrofuro[3,2-b]pyridin-4-yl]methyl}-5-ethylfuran-2-carboxylic acid	['rac-4-{[(3aR,7aR)-octahydrofuro[3,2-b]pyridin-4-yl]methyl}-5-ethylfuran-2-carboxylic acid']	279.147058	2.12937	positive	enamdisc	pluskal_enamine_5010_J4_id
NLKJJVNXMNLOEL-UHFFFAOYSA-N	NLKJJVNXMNLOEL	CC1(C(=O)NCc2cc3c(cc2)oc(N)n3)CC2CCC1C2	CC1(C(=O)NCc2cc3c(cc2)oc(N)n3)CC2CCC1C2	N-[(2-amino-1,3-benzoxazol-5-yl)methyl]-2-methylbicyclo[2.2.1]heptane-2-carboxamide	['N-[(2-amino-1,3-benzoxazol-5-yl)methyl]-2-methylbicyclo[2.2.1]heptane-2-carboxamide']	299.163377	1.98876	positive	enamdisc	pluskal_enamine_5010_J4_id
RIAWKBOUZWNOPG-UHFFFAOYSA-N	RIAWKBOUZWNOPG	CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O	CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O	Z1891706294	['Z1891706294', '3-methyl-1-(oxane-3-carbonyl)piperidine-2-carboxylic acid', 'Z1891706294', '3-methyl-1-(oxane-3-carbonyl)piperidine-2-carboxylic acid', None]	255.147058	1.1246999999999998	both	enamdisc	pluskal_enamine_5010_J4_id
FCGMTQWYQBDMCQ-UHFFFAOYSA-N	FCGMTQWYQBDMCQ	O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1	O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1	CHEMBL4899953	['CHEMBL4899953', 'AKOS033400273', 'Z1528096786', '4-(5-oxo-1,4-diazepane-1-carbonyl)-N-phenylbenzamide', 'CHEMBL4899953', '4-(5-oxo-1,4-diazepane-1-carbonyl)-N-phenylbenzamide', None]	337.142641	1.41097	both	enamdisc	pluskal_enamine_5010_J4_id
JNASOTLZUCENAK-UHFFFAOYSA-N	JNASOTLZUCENAK	CCN1CCN(C(=O)CC2CCN(C(=O)c3c(C)nco3)CC2)CC1	CCN1CCN(C(=O)CC2CCN(C(=O)c3c(C)nco3)CC2)CC1	AKOS030896198	['AKOS030896198', 'Z1325232610', '1-(4-ethylpiperazin-1-yl)-2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]ethan-1-one', 'AKOS030896198', '1-(4-ethylpiperazin-1-yl)-2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]ethan-1-one', None]	348.216141	1.2799999999999996	positive	enamdisc	pluskal_enamine_5010_J4_id
ZQDFVLMBJHBZND-ODWCKFRGSA-N	ZQDFVLMBJHBZND	c1ccc2OC(Cc3noc(C4CC5CCC4O5)n3)COc2c1	c1ccc2OC(Cc3noc([C@@H]4C[C@H]5CC[C@@H]4O5)n3)COc2c1	AKOS032262472	['AKOS032262472', 'Z2370292265', 'rac-3-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole', 'AKOS032262472', 'rac-3-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole', None]	314.126657	1.4527599999999998	positive	enamdisc	pluskal_enamine_5010_J4_id
XPTYJWCEBYZWPC-UHFFFAOYSA-N	XPTYJWCEBYZWPC	Cn1ccnc1C1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1	Cn1ccnc1C1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1	Z1518363644	['Z1518363644', '4-{2-[3-(1-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one', 'Z1518363644', '4-{2-[3-(1-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one', None]	337.153875	1.5772499999999998	positive	enamdisc	pluskal_enamine_5010_J5_id
TVBPOFRSMAMWSZ-UHFFFAOYSA-N	TVBPOFRSMAMWSZ	c1ccc2c(-c3noc(C4CCOC4)n3)n[nH]c2c1	c1ccc2c(-c3noc(C4CCOC4)n3)n[nH]c2c1	Z1685064256	['Z1685064256', '3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-1H-indazole', 'Z1685064256', '3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-1H-indazole', None]	256.096026	1.2536499999999997	positive	enamdisc	pluskal_enamine_5010_J5_id
GVKNBUFFIPHABQ-UHFFFAOYSA-N	GVKNBUFFIPHABQ	COc1cc(C(=O)Nc2cccc(-c3n[nH]nn3)c2)c(Br)cc1	COc1cc(C(=O)Nc2cccc(-c3n[nH]nn3)c2)c(Br)cc1	2-bromo-5-methoxy-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide	['2-bromo-5-methoxy-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide']	373.017437	1.6123499999999995	both	enamdisc	pluskal_enamine_5010_J5_id
KXXYIIVGOKYWME-UHFFFAOYSA-N	KXXYIIVGOKYWME	c1ccc(C2CCN(c3c4cc[nH]c4ncn3)CC2)nc1	c1ccc(C2CCN(c3c4cc[nH]c4ncn3)CC2)nc1	CHEMBL4953481	['CHEMBL4953481', 'AKOS033386303', '2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyridine', 'CHEMBL4953481', '2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyridine', None]	279.148396	1.87316	positive	enamdisc	pluskal_enamine_5010_J5_id
ABGYPNGZQUTBTH-KGLIPLIRSA-N	ABGYPNGZQUTBTH	O=C(O)C1CN(C(=O)CCn2ccnn2)CC1c1ccccc1	O=C(O)[C@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1c1ccccc1	rac-(3R,4S)-4-phenyl-1-[3-(1H-1,2,3-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid	['rac-(3R,4S)-4-phenyl-1-[3-(1H-1,2,3-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid']	314.13789	0.9402899999999994	both	enamdisc	pluskal_enamine_5010_J5_id
KBUBPKBTLCEBFW-UHFFFAOYSA-N	KBUBPKBTLCEBFW	Cc1cc(Cn2nccc2NC(=O)C2CCOCC2)ccc1	Cc1cc(Cn2nccc2NC(=O)C2CCOCC2)ccc1	AKOS008621972	['AKOS008621972', 'Z358061848', 'N-{1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}oxane-4-carboxamide', 'AKOS008621972', 'N-{1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}oxane-4-carboxamide', None]	299.163377	2.11489	both	enamdisc	pluskal_enamine_5010_J5_id
WMKVNPMQPNVKBZ-UHFFFAOYSA-N	WMKVNPMQPNVKBZ	Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C	Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C	Z1828002908	['Z1828002908', '2-[(5-Chlorothiophen-2-yl)sulfonylamino]-2-(1,5-dimethylpyrazol-4-yl)acetic acid', '2-(5-chlorothiophene-2-sulfonamido)-2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid', 'Z1828002908', '2-(5-chlorothiophene-2-sulfonamido)-2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid', None]	348.995776	1.3301900000000002	both	enamdisc	pluskal_enamine_5010_J5_id
STPHKMFMNORJQN-UHFFFAOYSA-N	STPHKMFMNORJQN	CC(C)Cn1cccc(-c2nc(Cn3ccccc3=O)no2)c1=O	CC(C)Cn1cccc(-c2nc(Cn3ccccc3=O)no2)c1=O	Z2992198356	['Z2992198356', '1-(2-methylpropyl)-3-{3-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydropyridin-2-one', 'Z2992198356', '1-(2-methylpropyl)-3-{3-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydropyridin-2-one', None]	326.13789	3.1293500000000014	positive	enamdisc	pluskal_enamine_5010_J5_id
UUVIYJGNEGGYRQ-UHFFFAOYSA-N	UUVIYJGNEGGYRQ	CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1	CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1	Z2224043893	['Z2224043893', 'N-(4-indazol-1-ylphenyl)-3-(methylcarbamoylamino)propanamide', 'N-[4-(1H-indazol-1-yl)phenyl]-3-[(methylcarbamoyl)amino]propanamide', 'Z2224043893', 'N-[4-(1H-indazol-1-yl)phenyl]-3-[(methylcarbamoyl)amino]propanamide', None]	337.153875	1.2840600000000002	both	enamdisc	pluskal_enamine_5010_J6_id
YPVHHUNYUAQDOR-UHFFFAOYSA-N	YPVHHUNYUAQDOR	Cc1ccc(-c2cn(CC3CNC(=O)C3)nn2)cc1	Cc1ccc(-c2cn(CC3CNC(=O)C3)nn2)cc1	Z2846461645	['Z2846461645', '4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidin-2-one', 'Z2846461645', '4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidin-2-one', None]	256.132411	0.9548899999999998	positive	enamdisc	pluskal_enamine_5010_J6_id
YLJZYNYOFYSSNL-UHFFFAOYSA-N	YLJZYNYOFYSSNL	CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1	CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1	AKOS034538121	['AKOS034538121', 'Z729566852', 'N-[1-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]acetamide', 'N-{1-[2-(3-fluorophenyl)acetyl]-1,2,3,4-tetrahydroquinolin-5-yl}acetamide', 'AKOS034538121', 'N-{1-[2-(3-fluorophenyl)acetyl]-1,2,3,4-tetrahydroquinolin-5-yl}acetamide', None]	326.143056	2.43536	both	enamdisc	pluskal_enamine_5010_J6_id
XABCFXPLEVXDLV-UHFFFAOYSA-N	XABCFXPLEVXDLV	O=C(NC1CC1)N1CCOC(c2noc(-c3ccccc3)n2)C1	O=C(NC1CC1)N1CCOC(c2noc(-c3ccccc3)n2)C1	N-cyclopropyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)morpholine-4-carboxamide	['N-cyclopropyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)morpholine-4-carboxamide']	314.13789	1.5471700000000002	positive	enamdisc	pluskal_enamine_5010_J6_id
HHIJZDTYORMHRM-UHFFFAOYSA-N	HHIJZDTYORMHRM	O=S(=O)(NCC1COCCO1)c1c(Cl)cc2OCCOc2c1	O=S(=O)(NCC1COCCO1)c1c(Cl)cc2OCCOc2c1	Z1031125030	['Z1031125030', '7-chloro-N-[(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide', 'Z1031125030', '7-chloro-N-[(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide', None]	349.038686	-0.2279299999999995	missing	enamdisc	pluskal_enamine_5010_J6_id
WTMLECLGCXEIPA-UHFFFAOYSA-N	WTMLECLGCXEIPA	O=C(CN1CCCC(c2nc(-c3ccc(F)cc3)no2)C1)N1CCNC1=O	O=C(CN1CCCC(c2nc(-c3ccc(F)cc3)no2)C1)N1CCNC1=O	AKOS032990484	['AKOS032990484', 'Z1024691480', '1-(2-{3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetyl)imidazolidin-2-one', 'AKOS032990484', '1-(2-{3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetyl)imidazolidin-2-one', None]	373.155018	1.1721700000000002	positive	enamdisc	pluskal_enamine_5010_J6_id
HWXOYTUYWYAGFK-UHFFFAOYSA-N	HWXOYTUYWYAGFK	O=C(c1cn2CCCCc2n1)N1CCC(c2ccn[nH]2)CC1	O=C(c1cn2CCCCc2n1)N1CCC(c2ccn[nH]2)CC1	AKOS031667633	['AKOS031667633', 'Z1996838746', '1-{5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-5-yl)piperidine', 'AKOS031667633', '1-{5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-5-yl)piperidine', None]	299.17461	1.7981699999999998	positive	enamdisc	pluskal_enamine_5010_J6_id
JACXJWNELCFTSR-UHFFFAOYSA-N	JACXJWNELCFTSR	Cc1cn(CCC(=O)N2CCC(CC(=O)O)CC2)nc1	Cc1cn(CCC(=O)N2CCC(CC(=O)O)CC2)nc1	Z1443873786	['Z1443873786', '2-{1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}acetic acid', 'Z1443873786', '2-{1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}acetic acid', None]	279.158292	1.2402099999999996	both	enamdisc	pluskal_enamine_5010_J6_id
WKTMCROQTYZUJC-VXGBXAGGSA-N	WKTMCROQTYZUJC	CN1CC(NC(=O)c2cc3nnnn3cc2)C(c2cncn2C)C1	CN1C[C@@H](NC(=O)c2cc3nnnn3cc2)[C@H](c2cncn2C)C1	Z2763710961	['Z2763710961', 'N-[(3S,4R)-1-methyl-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide', 'Z2763710961', 'N-[(3S,4R)-1-methyl-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide', None]	326.160357	-0.638229999999999	both	enamdisc	pluskal_enamine_5010_J7_id
ZXWWPJHYUHQJNC-UHFFFAOYSA-N	ZXWWPJHYUHQJNC	CC1(C)CC(C(=O)NCc2coc3ccccc23)C1	CC1(C)CC(C(=O)NCc2coc3ccccc23)C1	AKOS033756362	['AKOS033756362', 'Z2071002643', 'N-(1-benzofuran-3-ylmethyl)-3,3-dimethylcyclobutane-1-carboxamide', 'N-[(1-benzofuran-3-yl)methyl]-3,3-dimethylcyclobutane-1-carboxamide', 'AKOS033756362', 'N-[(1-benzofuran-3-yl)methyl]-3,3-dimethylcyclobutane-1-carboxamide', None]	257.141579	3.0020700000000016	positive	enamdisc	pluskal_enamine_5010_J7_id
UCWVYJDKNFFXTP-UHFFFAOYSA-N	UCWVYJDKNFFXTP	CCC(N)(CC)C(=O)NC(CC(=O)O)c1ccccc1	CCC(N)(CC)C(=O)NC(CC(=O)O)c1ccccc1	AKOS018371418	['AKOS018371418', '3-(2-amino-2-ethylbutanamido)-3-phenylpropanoic acid hydrochloride', 'AKOS018371418', '3-(2-amino-2-ethylbutanamido)-3-phenylpropanoic acid hydrochloride', None]	278.163043	1.7813899999999996	both	enamdisc	pluskal_enamine_5010_J7_id
AMTGFQINBAELGK-UHFFFAOYSA-N	AMTGFQINBAELGK	CCC1CN(C(=O)CC(C)c2c(C)[nH]nc2C)CC1O	CCC1CN(C(=O)CC(C)c2c(C)[nH]nc2C)CC1O	Z1550966808	['Z1550966808', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-ethyl-4-hydroxypyrrolidin-1-yl)butan-1-one', 'Z1550966808', '3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-ethyl-4-hydroxypyrrolidin-1-yl)butan-1-one', None]	279.194677	1.5853099999999996	both	enamdisc	pluskal_enamine_5010_J7_id
GMAQZVHKJAWPNC-CYBMUJFWSA-N	GMAQZVHKJAWPNC	O=C1CCCC(C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)N1	O=C1CCC[C@H](C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)N1	Z2205280680	['Z2205280680', '(2R)-N-[4,5-difluoro-2-(piperidin-1-yl)phenyl]-6-oxopiperidine-2-carboxamide', 'Z2205280680', '(2R)-N-[4,5-difluoro-2-(piperidin-1-yl)phenyl]-6-oxopiperidine-2-carboxamide', None]	337.160183	1.80108	both	enamdisc	pluskal_enamine_5010_J7_id
FGPKVGDKPDCSHR-UHFFFAOYSA-N	FGPKVGDKPDCSHR	CCC1CN(Cc2cn(-c3ccc(Br)cc3)nc2)CC1O	CCC1CN(Cc2cn(-c3ccc(Br)cc3)nc2)CC1O	Z1572726137	['Z1572726137', '1-{[1-(4-bromophenyl)-1H-pyrazol-4-yl]methyl}-4-ethylpyrrolidin-3-ol', 'Z1572726137', '1-{[1-(4-bromophenyl)-1H-pyrazol-4-yl]methyl}-4-ethylpyrrolidin-3-ol', None]	349.078974	2.5927800000000008	positive	enamdisc	pluskal_enamine_5010_J7_id
PIZWFLWINZGOLX-UHFFFAOYSA-N	PIZWFLWINZGOLX	CCCN1CCC(CNC(=O)NCc2cc(F)c(-n3ccnc3C)cc2)C1	CCCN1CCC(CNC(=O)NCc2cc(F)c(-n3ccnc3C)cc2)C1	Z826296042	['Z826296042', '1-[[3-Fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea', '1-{[3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-[(1-propylpyrrolidin-3-yl)methyl]urea', 'Z826296042', '1-{[3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-[(1-propylpyrrolidin-3-yl)methyl]urea', None]	373.227789	2.5514900000000003	both	enamdisc	pluskal_enamine_5010_J7_id
NBXUBHSLUAKCBB-UHFFFAOYSA-N	NBXUBHSLUAKCBB	O=S1(=O)CCC2(CCCN(c3c(Cl)cncc3)C2)C1	O=S1(=O)CCC2(CCCN(c3c(Cl)cncc3)C2)C1	7-(3-chloropyridin-4-yl)-2lambda6-thia-7-azaspiro[4.5]decane-2,2-dione	['7-(3-chloropyridin-4-yl)-2lambda6-thia-7-azaspiro[4.5]decane-2,2-dione']	300.069926	1.75949	positive	enamdisc	pluskal_enamine_5010_J7_id
PGKVICAXGFFRLA-UHFFFAOYSA-N	PGKVICAXGFFRLA	O=C(Nc1nccs1)N1CCCC1CN1CCCC1	O=C(Nc1nccs1)N1CCCC1CN1CCCC1	AKOS034710021	['AKOS034710021', 'Z926911080', '2-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide', '2-[(pyrrolidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide', 'AKOS034710021', '2-[(pyrrolidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide', None]	280.135782	1.85459	positive	enamdisc	pluskal_enamine_5010_J8_id
RXMGOTCSWMDZLZ-UHFFFAOYSA-N	RXMGOTCSWMDZLZ	CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2	CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2	Z2044325326	['Z2044325326', '1-acetyl-N-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazaspiro[5.5]undecane-4-carboxamide', 'Z2044325326', '1-acetyl-N-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}methyl)-1,4-diazaspiro[5.5]undecane-4-carboxamide', None]	373.247775	2.18658	both	enamdisc	pluskal_enamine_5010_J8_id
PGKDDMATSWXWAM-HOTGVXAUSA-N	PGKDDMATSWXWAM	CCc1cccc(CC(=O)NCC23CNCC2(C(F)(F)F)C3)c1	CCc1cccc(CC(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)c1	rac-2-(3-ethylphenyl)-N-{[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl}acetamide	['rac-2-(3-ethylphenyl)-N-{[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl}acetamide']	326.160598	2.34028	both	enamdisc	pluskal_enamine_5010_J8_id
QYSASNAPBFSACA-UHFFFAOYSA-N	QYSASNAPBFSACA	COc1ccc(-c2nc(C)nn2C2CCCC2)cc1	COc1ccc(-c2nc(C)nn2C2CCCC2)cc1	Z4344242837	['Z4344242837', '1-cyclopentyl-5-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole', 'Z4344242837', '1-cyclopentyl-5-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole', None]	257.152812	2.48008	positive	enamdisc	pluskal_enamine_5010_J8_id
FFZRSIZKDYFQHN-UHFFFAOYSA-N	FFZRSIZKDYFQHN	O=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2	O=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2	Z2962520318	['Z2962520318', '2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,4-dihydropyrimidin-4-one', 'Z2962520318', '2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,4-dihydropyrimidin-4-one', None]	337.160183	3.4761700000000024	both	enamdisc	pluskal_enamine_5010_J8_id
JROJFZRNLWUVKN-UHFFFAOYSA-N	JROJFZRNLWUVKN	O=C(O)CCc1ccc(NC(=O)c2noc(C3CC3)c2)cc1	O=C(O)CCc1ccc(NC(=O)c2noc(C3CC3)c2)cc1	AKOS025553177	['AKOS025553177', 'Z1445516410', '3-[4-(5-cyclopropyl-1,2-oxazole-3-amido)phenyl]propanoic acid', 'AKOS025553177', '3-[4-(5-cyclopropyl-1,2-oxazole-3-amido)phenyl]propanoic acid', None]	300.111007	2.2767600000000003	both	enamdisc	pluskal_enamine_5010_J8_id
YLIVMSAOBFGLTP-UHFFFAOYSA-N	YLIVMSAOBFGLTP	CCC1(O)CCN(C(=O)Nc2cc(F)c(F)cc2OC)CC1	CCC1(O)CCN(C(=O)Nc2cc(F)c(F)cc2OC)CC1	AKOS033783544	"['AKOS033783544' 'Z2171840560'
 'N-(4,5-difluoro-2-methoxyphenyl)-4-ethyl-4-hydroxypiperidine-1-carboxamide']"	314.144199	1.89918	positive	enamdisc	pluskal_enamine_5010_J8_id
HRHRRQSXHZPBJO-UHFFFAOYSA-N	HRHRRQSXHZPBJO	CS(=O)(=O)c1ccc(C(O)CN2CCc3c(cc(F)cc3)C2)cc1	CS(=O)(=O)c1ccc(C(O)CN2CCc3c(cc(F)cc3)C2)cc1	Z1465095560	['Z1465095560', '2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(4-methanesulfonylphenyl)ethan-1-ol', 'Z1465095560', '2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(4-methanesulfonylphenyl)ethan-1-ol', None]	349.114793	2.04876	both	enamdisc	pluskal_enamine_5010_J8_id
RBPSWYPUHNZIBP-STQMWFEESA-N	RBPSWYPUHNZIBP	O=C(O)C1CCC1C(=O)NCc1c[nH]c(=O)c2ccccc12	O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12	rac-(1R,2R)-2-{[(1-oxo-1,2-dihydroisoquinolin-4-yl)methyl]carbamoyl}cyclobutane-1-carboxylic acid	['rac-(1R,2R)-2-{[(1-oxo-1,2-dihydroisoquinolin-4-yl)methyl]carbamoyl}cyclobutane-1-carboxylic acid']	300.111007	1.67186	both	enamdisc	pluskal_enamine_5010_J9_id
IGUNUCALXLJCLE-UHFFFAOYSA-N	IGUNUCALXLJCLE	COC(=O)C1CCn2c(nnc2-c2cnccc2)C1	COC(=O)C1CCn2c(nnc2-c2cnccc2)C1	AKOS034023592	['AKOS034023592', 'methyl 3-(pyridin-3-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', 'AKOS034023592', 'methyl 3-(pyridin-3-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', None]	258.111676	0.6407699999999994	positive	enamdisc	pluskal_enamine_5010_J9_id
NDIAYSSZZVEAJZ-WMCAAGNKSA-N	NDIAYSSZZVEAJZ	COCC(C)CS(=O)(=O)N1CCCC1CCc1ccccn1	COCC(C)CS(=O)(=O)N1CCC[C@H]1CCc1ccccn1	CHEMBL4953233	['CHEMBL4953233', 'AKOS034825545', 'Z3071559068', '2-[2-[(2S)-1-(3-methoxy-2-methylpropyl)sulfonylpyrrolidin-2-yl]ethyl]pyridine', '2-{2-[(2S)-1-(3-methoxy-2-methylpropanesulfonyl)pyrrolidin-2-yl]ethyl}pyridine', 'CHEMBL4953233', '2-{2-[(2S)-1-(3-methoxy-2-methylpropanesulfonyl)pyrrolidin-2-yl]ethyl}pyridine', None]	326.166414	2.0361899999999995	positive	enamdisc	pluskal_enamine_5010_J9_id
NJISKMJJFHXMIY-CXAGYDPISA-N	NJISKMJJFHXMIY	Cc1nnc(C23COCC2CN(CCOc2ccc(Cl)cc2)C3)o1	Cc1nnc([C@]23COC[C@H]2CN(CCOc2ccc(Cl)cc2)C3)o1	AKOS034821921	['AKOS034821921', 'rac-2-[(3aR,6aR)-5-[2-(4-chlorophenoxy)ethyl]-hexahydro-1H-furo[3,4-c]pyrrol-3a-yl]-5-methyl-1,3,4-oxadiazole', 'AKOS034821921', 'rac-2-[(3aR,6aR)-5-[2-(4-chlorophenoxy)ethyl]-hexahydro-1H-furo[3,4-c]pyrrol-3a-yl]-5-methyl-1,3,4-oxadiazole', None]	349.119319	1.7383899999999997	positive	enamdisc	pluskal_enamine_5010_J9_id
SYCSEKUGCDPXAH-UHFFFAOYSA-N	SYCSEKUGCDPXAH	CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1	CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1	AKOS034089651	['AKOS034089651', 'Z2895545546', '2-[1-({4H,6H,7H-pyrano[3,4-d][1,2]oxazol-3-yl}methyl)piperidin-4-yl]propan-2-ol', 'AKOS034089651', '2-[1-({4H,6H,7H-pyrano[3,4-d][1,2]oxazol-3-yl}methyl)piperidin-4-yl]propan-2-ol', None]	280.178693	1.56607	positive	enamdisc	pluskal_enamine_5010_J9_id
NMXNXIPIOFVUDA-UHFFFAOYSA-N	NMXNXIPIOFVUDA	Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	Z1984019952	['Z1984019952', '4-[4-(3-Methyltriazole-4-carbonyl)piperazin-1-yl]benzamide', '4-[4-(1-methyl-1H-1,2,3-triazole-5-carbonyl)piperazin-1-yl]benzamide', 'Z1984019952', '4-[4-(1-methyl-1H-1,2,3-triazole-5-carbonyl)piperazin-1-yl]benzamide', None]	314.149124	-0.6136299999999988	both	enamdisc	pluskal_enamine_5010_J9_id
ZDFADKRDUSGXEN-UHFFFAOYSA-N	ZDFADKRDUSGXEN	O=C(c1cnc(OCC2CC2)cn1)N1CCCC1Cc1ccccc1	O=C(c1cnc(OCC2CC2)cn1)N1CCCC1Cc1ccccc1	Z2042611871	['Z2042611871', '(2-Benzylpyrrolidin-1-yl)-[5-(cyclopropylmethoxy)pyrazin-2-yl]methanone', '2-(2-benzylpyrrolidine-1-carbonyl)-5-(cyclopropylmethoxy)pyrazine', 'Z2042611871', '2-(2-benzylpyrrolidine-1-carbonyl)-5-(cyclopropylmethoxy)pyrazine', None]	337.179027	2.540870000000001	positive	enamdisc	pluskal_enamine_5010_J9_id
FZNLCERPRLONSC-UHFFFAOYSA-N	FZNLCERPRLONSC	COCCOc1c(S(=O)(=O)NC(=O)c2cnnn2C)cc(Cl)cc1	COCCOc1c(S(=O)(=O)NC(=O)c2cnnn2C)cc(Cl)cc1	Z1986066816	['Z1986066816', 'N-[5-chloro-2-(2-methoxyethoxy)benzenesulfonyl]-1-methyl-1H-1,2,3-triazole-5-carboxamide', 'Z1986066816', 'N-[5-chloro-2-(2-methoxyethoxy)benzenesulfonyl]-1-methyl-1H-1,2,3-triazole-5-carboxamide', None]	374.045168	-0.0127300000000001	both	enamdisc	pluskal_enamine_5010_J9_id
JSJSRNHPELHXKC-UONOGXRCSA-N	JSJSRNHPELHXKC	CC1Cc2c([nH]nc2C(=O)N2CC=C(c3ccccc3)CC2)C(C)O1	C[C@H]1Cc2c([nH]nc2C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C)O1	rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine	['rac-1-[(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine']	337.179027	3.1425600000000014	missing	enamdisc	pluskal_enamine_5010_J10_id
UEXVXYYBMODWSV-UHFFFAOYSA-N	UEXVXYYBMODWSV	Cn1cc(-c2noc(CCC3CCC3)n2)c(C(F)(F)F)n1	Cn1cc(-c2noc(CCC3CCC3)n2)c(C(F)(F)F)n1	Z2203559888	['Z2203559888', '5-(2-cyclobutylethyl)-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2,4-oxadiazole', 'Z2203559888', '5-(2-cyclobutylethyl)-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2,4-oxadiazole', None]	300.119796	2.7321600000000013	missing	enamdisc	pluskal_enamine_5010_J10_id
PILUEMUEUWIRJM-UHFFFAOYSA-N	PILUEMUEUWIRJM	Cc1c(C)c(C#N)c(N2C3CCC2CC(O)C3)nn1	Cc1c(C)c(C#N)c(N2C3CCC2CC(O)C3)nn1	AKOS013080241	['AKOS013080241', '3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-5,6-dimethylpyridazine-4-carbonitrile', 'AKOS013080241', '3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-5,6-dimethylpyridazine-4-carbonitrile', None]	258.148061	0.91248	positive	enamdisc	pluskal_enamine_5010_J10_id
ATWKHCCEHYSWEG-UHFFFAOYSA-N	ATWKHCCEHYSWEG	CC1CN(C(=O)CCc2nc(C(C)C)no2)c2c(O1)c(Cl)ccc2	CC1CN(C(=O)CCc2nc(C(C)C)no2)c2c(O1)c(Cl)ccc2	AKOS033607574	['AKOS033607574', 'Z1833090987', '1-(8-Chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one', '1-(8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', 'AKOS033607574', '1-(8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', None]	349.119319	2.6406600000000005	positive	enamdisc	pluskal_enamine_5010_J10_id
GKPPJUOBJSOSOH-UHFFFAOYSA-N	GKPPJUOBJSOSOH	CC(NC(=O)Nc1nn(C(C)C)cc1)C1CCCCO1	CC(NC(=O)Nc1nn(C(C)C)cc1)C1CCCCO1	AKOS031632767	['AKOS031632767', 'Z1971381294', '1-[1-(oxan-2-yl)ethyl]-3-[1-(propan-2-yl)-1H-pyrazol-3-yl]urea', 'AKOS031632767', '1-[1-(oxan-2-yl)ethyl]-3-[1-(propan-2-yl)-1H-pyrazol-3-yl]urea', None]	280.189926	2.16249	positive	enamdisc	pluskal_enamine_5010_J10_id
XHLGEIBTXXUSNY-UHFFFAOYSA-N	XHLGEIBTXXUSNY	CCc1cc2c(cc1)occ2C(=O)N1CCCCC1C(=O)NC	CCc1cc2c(cc1)occ2C(=O)N1CCCCC1C(=O)NC	AKOS033755322	"['AKOS033755322' 'Z2066916354'
 '1-(5-ethyl-1-benzofuran-3-carbonyl)-N-methylpiperidine-2-carboxamide']"	314.163043	2.19806	positive	enamdisc	pluskal_enamine_5010_J10_id
QUUQTHAHPGFGGJ-WMLDXEAASA-N	QUUQTHAHPGFGGJ	CC(C)n1nccc1C(=O)NC1CCC(=O)NC1c1ccccc1	CC(C)n1nccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1	rac-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-5-carboxamide	['rac-N-[(2R,3S)-6-oxo-2-phenylpiperidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-5-carboxamide']	326.174276	2.10428	both	enamdisc	pluskal_enamine_5010_J10_id
RTBLVCZAFJNQFZ-UHFFFAOYSA-N	RTBLVCZAFJNQFZ	COCCOc1c(S(=O)(=O)NC(=O)Cn2cncn2)cc(Cl)cc1	COCCOc1c(S(=O)(=O)NC(=O)Cn2cncn2)cc(Cl)cc1	Z1548943380	['Z1548943380', 'N-[5-chloro-2-(2-methoxyethoxy)benzenesulfonyl]-2-(1H-1,2,4-triazol-1-yl)acetamide', 'Z1548943380', 'N-[5-chloro-2-(2-methoxyethoxy)benzenesulfonyl]-2-(1H-1,2,4-triazol-1-yl)acetamide', None]	374.045168	-0.1086199999999997	both	enamdisc	pluskal_enamine_5010_J10_id
NZQSYFLRCGICPU-UHFFFAOYSA-N	NZQSYFLRCGICPU	CCc1nocc1CN(C)C(C)c1nnc(-c2cccc(C)c2)o1	CCc1nocc1CN(C)C(C)c1nnc(-c2cccc(C)c2)o1	Z2219587552	['Z2219587552', '[(3-ethyl-1,2-oxazol-4-yl)methyl](methyl){1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl}amine', 'Z2219587552', '[(3-ethyl-1,2-oxazol-4-yl)methyl](methyl){1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl}amine', None]	326.174276	3.189560000000002	positive	enamdisc	pluskal_enamine_5010_J11_id
ZDNUDCGIPGVEDM-UHFFFAOYSA-N	ZDNUDCGIPGVEDM	COc1cc2c(cc1)CCN(C(=O)Nc1nc3c(cc1)CCC3)CC2	COc1cc2c(cc1)CCN(C(=O)Nc1nc3c(cc1)CCC3)CC2	AKOS032053291	['AKOS032053291', 'Z2296000508', 'N-{5H,6H,7H-cyclopenta[b]pyridin-2-yl}-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxamide', 'AKOS032053291', 'N-{5H,6H,7H-cyclopenta[b]pyridin-2-yl}-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxamide', None]	337.179027	2.1497400000000004	positive	enamdisc	pluskal_enamine_5010_J11_id
MDSHIGBBVLIPLR-UHFFFAOYSA-N	MDSHIGBBVLIPLR	CC(F)(F)C1(C(=O)N2CC3CCCC3(N)C2)CC1	CC(F)(F)C1(C(=O)N2CC3CCCC3(N)C2)CC1	Z2656726454	['Z2656726454', '2-[1-(1,1-difluoroethyl)cyclopropanecarbonyl]-octahydrocyclopenta[c]pyrrol-3a-amine', 'Z2656726454', '2-[1-(1,1-difluoroethyl)cyclopropanecarbonyl]-octahydrocyclopenta[c]pyrrol-3a-amine', None]	258.15437	1.7616000000000005	positive	enamdisc	pluskal_enamine_5010_J11_id
LQNOLVVYUOUAIM-UHFFFAOYSA-N	LQNOLVVYUOUAIM	Cn1cnc2c1ncnc2N1CCN(C(=O)c2c(F)cc(Cl)cc2)CC1	Cn1cnc2c1ncnc2N1CCN(C(=O)c2c(F)cc(Cl)cc2)CC1	AKOS033008495	['AKOS033008495', 'Z1051054828', '6-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-9-methyl-9H-purine', 'AKOS033008495', '6-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-9-methyl-9H-purine', None]	374.105815	1.25446	positive	enamdisc	pluskal_enamine_5010_J11_id
WKJIHKCFUKVPBI-UHFFFAOYSA-N	WKJIHKCFUKVPBI	COc1cccc(CNc2cc3c(cc2)CCNC3=O)c1F	COc1cccc(CNc2cc3c(cc2)CCNC3=O)c1F	AKOS033726141	['AKOS033726141', 'Z2001529059', '7-[(2-fluoro-3-methoxyphenyl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one', '7-{[(2-fluoro-3-methoxyphenyl)methyl]amino}-1,2,3,4-tetrahydroisoquinolin-1-one', 'AKOS033726141', '7-{[(2-fluoro-3-methoxyphenyl)methyl]amino}-1,2,3,4-tetrahydroisoquinolin-1-one', None]	300.127406	1.72515	positive	enamdisc	pluskal_enamine_5010_J11_id
YBHSPXVKCOBHTB-UHFFFAOYSA-N	YBHSPXVKCOBHTB	COc1ccccc1CCC(=O)Nc1cnc(-c2cc(O)ccc2)nc1	COc1ccccc1CCC(=O)Nc1cnc(-c2cc(O)ccc2)nc1	Z1082897160	['Z1082897160', 'N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-(2-methoxyphenyl)propanamide', 'Z1082897160', 'N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-(2-methoxyphenyl)propanamide', None]	349.142641	1.6889399999999997	both	enamdisc	pluskal_enamine_5010_J11_id
OUUDZXARSDJTMA-UHFFFAOYSA-N	OUUDZXARSDJTMA	Cc1nonc1CC(=O)N1CCN(C)CC1CC(C)C	Cc1nonc1CC(=O)N1CCN(C)CC1CC(C)C	AKOS034099904	['AKOS034099904', 'Z2963414635', '1-[4-Methyl-2-(2-methylpropyl)piperazin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone', '2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-methyl-2-(2-methylpropyl)piperazin-1-yl]ethan-1-one', 'AKOS034099904', '2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-methyl-2-(2-methylpropyl)piperazin-1-yl]ethan-1-one', None]	280.189926	0.9998	positive	enamdisc	pluskal_enamine_5010_J11_id
UEONIVRHMINSOA-UHFFFAOYSA-N	UEONIVRHMINSOA	Cc1cc(OCCC(=O)Nc2c(C3CCNC3)[nH]nc2)ccc1	Cc1cc(OCCC(=O)Nc2c(C3CCNC3)[nH]nc2)ccc1	3-(3-methylphenoxy)-N-[5-(pyrrolidin-3-yl)-1H-pyrazol-4-yl]propanamide	['3-(3-methylphenoxy)-N-[5-(pyrrolidin-3-yl)-1H-pyrazol-4-yl]propanamide']	314.174276	1.2501799999999996	both	enamdisc	pluskal_enamine_5010_J11_id
WTFNFLLHQPHGMN-UHFFFAOYSA-N	WTFNFLLHQPHGMN	Fc1cccc2c1CCC2n1cc(CNC2CCCCC2)nn1	Fc1cccc2c1CCC2n1cc(CNC2CCCCC2)nn1	Z2846678327	['Z2846678327', 'N-{[1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1H-1,2,3-triazol-4-yl]methyl}cyclohexanamine', 'Z2846678327', 'N-{[1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1H-1,2,3-triazol-4-yl]methyl}cyclohexanamine', None]	314.190675	3.210970000000001	positive	enamdisc	pluskal_enamine_5010_J12_id
YNUUVEVLWSZULN-AFYYWNPRSA-N	YNUUVEVLWSZULN	Cn1c(C2CCCN2C(=O)C2CCCC(=O)N2)nc2ccccc21	Cn1c(C2CCCN2C(=O)[C@H]2CCCC(=O)N2)nc2ccccc21	Z1996453768	['Z1996453768', '(6R)-6-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-2-one', 'Z1996453768', '(6R)-6-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-2-one', None]	326.174276	1.4223699999999997	positive	enamdisc	pluskal_enamine_5010_J12_id
ISBGNOANAQTSBJ-UHFFFAOYSA-N	ISBGNOANAQTSBJ	O=C(c1cc(=O)[nH]cc1)N1CCC(Cc2ccc(F)cc2)C1	O=C(c1cc(=O)[nH]cc1)N1CCC(Cc2ccc(F)cc2)C1	AKOS033327946	['AKOS033327946', 'Z1420406085', '4-{3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one', 'AKOS033327946', '4-{3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one', None]	300.127406	3.0092700000000017	both	enamdisc	pluskal_enamine_5010_J12_id
IRFFXFWCYZUHNG-UHFFFAOYSA-N	IRFFXFWCYZUHNG	O=C(NC1c2ccccc2CC1O)c1cscc1	O=C(NC1c2ccccc2CC1O)c1cscc1	AKOS010624577	['AKOS010624577', 'Z808586714', 'N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-3-carboxamide', 'AKOS010624577', 'N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-3-carboxamide', None]	259.0667	1.97207	both	enamdisc	pluskal_enamine_5010_J12_id
OSXYFHPAQDFJSO-CYBMUJFWSA-N	OSXYFHPAQDFJSO	CC(C)CC(=O)N1CCC(NC(=O)C2CC2(C)C)CC1	CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1	AKOS034796750	"['AKOS034796750' 'Z1505826087'
 '(1S)-2,2-dimethyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]cyclopropane-1-carboxamide']"	280.215078	2.1857999999999995	positive	enamdisc	pluskal_enamine_5010_J12_id
GSTDEGBTQXCKST-UHFFFAOYSA-N	GSTDEGBTQXCKST	Cc1cc(C)cc(-c2cc(NC(=O)c3ccc(NC(N)=O)cc3)n[nH]2)c1	Cc1cc(C)cc(-c2cc(NC(=O)c3ccc(NC(N)=O)cc3)n[nH]2)c1	4-(carbamoylamino)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]benzamide	['4-(carbamoylamino)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]benzamide']	349.153875	2.13107	both	enamdisc	pluskal_enamine_5010_J12_id
KMRJQOYVYAOERV-UHFFFAOYSA-N	KMRJQOYVYAOERV	Cc1ncc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1	Cc1ncc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1	AKOS034478130	['AKOS034478130', 'Z594979718', 'N-[1-[2-(6-methylpyridin-3-yl)acetyl]piperidin-4-yl]benzamide', 'N-{1-[2-(6-methylpyridin-3-yl)acetyl]piperidin-4-yl}benzamide', 'AKOS034478130', 'N-{1-[2-(6-methylpyridin-3-yl)acetyl]piperidin-4-yl}benzamide', None]	337.179027	2.1893899999999995	both	enamdisc	pluskal_enamine_5010_J12_id
OWZKYLDIUGATHS-UHFFFAOYSA-N	OWZKYLDIUGATHS	CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1	CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1	AKOS033725084	['AKOS033725084', 'Z2000385466', '(4-Ethylsulfonylpiperidin-1-yl)-(4-phenoxypyridin-3-yl)methanone', '3-[4-(ethanesulfonyl)piperidine-1-carbonyl]-4-phenoxypyridine', 'AKOS033725084', '3-[4-(ethanesulfonyl)piperidine-1-carbonyl]-4-phenoxypyridine', None]	374.130028	1.93367	both	enamdisc	pluskal_enamine_5010_J12_id
SJLKYOIYQZRZJI-UHFFFAOYSA-N	SJLKYOIYQZRZJI	CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1	CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1	Z1526815517	['Z1526815517', 'N-ethyl-4,4-difluoro-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]cyclohexane-1-carboxamide', 'Z1526815517', 'N-ethyl-4,4-difluoro-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]cyclohexane-1-carboxamide', None]	349.160183	3.513860000000002	both	enamdisc	pluskal_enamine_5010_J13_id
GDVMHDQOZGVNFM-UHFFFAOYSA-N	GDVMHDQOZGVNFM	O=C(Nc1ccccc1F)c1cn2CCCCc2n1	O=C(Nc1ccccc1F)c1cn2CCCCc2n1	AKOS033719755	['AKOS033719755', 'Z1993784283', 'N-(2-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide', 'N-(2-fluorophenyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxamide', 'AKOS033719755', 'N-(2-fluorophenyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxamide', None]	259.11209	2.1207700000000003	positive	enamdisc	pluskal_enamine_5010_J13_id
DSXPMAVVRLTONM-UHFFFAOYSA-N	DSXPMAVVRLTONM	O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O	O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O	2-[N-(cyclopropylmethyl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]acetic acid	['2-[N-(cyclopropylmethyl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]acetic acid']	281.101171	0.6595799999999996	both	enamdisc	pluskal_enamine_5010_J13_id
STTZSECZMJHULR-DZGCQCFKSA-N	STTZSECZMJHULR	CC(=O)N1CC(O)CC1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1	CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1	AKOS034807602	['AKOS034807602', 'Z2086373723', '(2R,4S)-1-acetyl-4-hydroxy-N-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxamide', '(2R,4S)-1-acetyl-4-hydroxy-N-methyl-N-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}pyrrolidine-2-carboxamide', 'AKOS034807602', '(2R,4S)-1-acetyl-4-hydroxy-N-methyl-N-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}pyrrolidine-2-carboxamide', None]	374.145342	1.0506799999999998	both	enamdisc	pluskal_enamine_5010_J13_id
YRXZICYVHMNRCH-ROUUACIJSA-N	YRXZICYVHMNRCH	O=C(NCC1(Cc2ccccc2)CCCCC1)C1CC1c1c[nH]cn1	O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1	rac-(1R,2R)-N-[(1-benzylcyclohexyl)methyl]-2-(1H-imidazol-4-yl)cyclopropane-1-carboxamide	['rac-(1R,2R)-N-[(1-benzylcyclohexyl)methyl]-2-(1H-imidazol-4-yl)cyclopropane-1-carboxamide']	337.215412	3.713180000000002	both	enamdisc	pluskal_enamine_5010_J13_id
IEDUGODNHBJSMX-UHFFFAOYSA-N	IEDUGODNHBJSMX	Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1	Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1	2-methyl-1-[3-methyl-4-(6-methylquinazolin-4-yl)piperazin-1-yl]propan-2-ol	['2-methyl-1-[3-methyl-4-(6-methylquinazolin-4-yl)piperazin-1-yl]propan-2-ol']	314.210661	1.3558799999999995	positive	enamdisc	pluskal_enamine_5010_J13_id
UGBYCFJSTVKIHO-GFCCVEGCSA-N	UGBYCFJSTVKIHO	CC(NC(=O)CNC(=O)c1cc(F)ccc1)c1ccccc1	C[C@@H](NC(=O)CNC(=O)c1cc(F)ccc1)c1ccccc1	Z1149607835	['Z1149607835', '2-[(3-fluorophenyl)formamido]-N-[(1R)-1-phenylethyl]acetamide', 'Z1149607835', '2-[(3-fluorophenyl)formamido]-N-[(1R)-1-phenylethyl]acetamide', None]	300.127406	2.32348	both	enamdisc	pluskal_enamine_5010_J13_id
BQGDJSNYRFJBHK-UHFFFAOYSA-N	BQGDJSNYRFJBHK	CCc1nc2ccccc2c(NC(=O)N2CCCC(C(N)=O)C2)c1	CCc1nc2ccccc2c(NC(=O)N2CCCC(C(N)=O)C2)c1	N1-(2-ethylquinolin-4-yl)piperidine-1,3-dicarboxamide	['N1-(2-ethylquinolin-4-yl)piperidine-1,3-dicarboxamide']	326.174276	1.6626599999999996	both	enamdisc	pluskal_enamine_5010_J13_id
GHFGRUOYEOFSHI-UHFFFAOYSA-N	GHFGRUOYEOFSHI	Cc1nc(-c2ccccn2)cc(NCCC2CC(C)OC(C)C2)n1	Cc1nc(-c2ccccn2)cc(NCCC2CC(C)OC(C)C2)n1	Z2017127927	['Z2017127927', 'N-[2-(2,6-dimethyloxan-4-yl)ethyl]-2-methyl-6-(pyridin-2-yl)pyrimidin-4-amine', 'Z2017127927', 'N-[2-(2,6-dimethyloxan-4-yl)ethyl]-2-methyl-6-(pyridin-2-yl)pyrimidin-4-amine', None]	326.210661	3.0372800000000018	positive	enamdisc	pluskal_enamine_5010_J14_id
GPHAPTXKDSHICQ-UHFFFAOYSA-N	GPHAPTXKDSHICQ	COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1	COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1	methyl 2-[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)-N-methylacetamido]benzoate	['methyl 2-[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)-N-methylacetamido]benzoate']	349.163771	-0.6871199999999984	positive	enamdisc	pluskal_enamine_5010_J14_id
JXZFZKHYVAQSQA-UHFFFAOYSA-N	JXZFZKHYVAQSQA	CC(C)N1CC(NC(=O)c2nn(C)c(C(F)F)c2)CC1=O	CC(C)N1CC(NC(=O)c2nn(C)c(C(F)F)c2)CC1=O	AKOS034089566	['AKOS034089566', 'Z2951944695', '5-(difluoromethyl)-1-methyl-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrazole-3-carboxamide', '5-(difluoromethyl)-1-methyl-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide', 'AKOS034089566', '5-(difluoromethyl)-1-methyl-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide', None]	300.139782	0.9873799999999996	positive	enamdisc	pluskal_enamine_5010_J14_id
FVIUZKBPSYKWCL-UHFFFAOYSA-N	FVIUZKBPSYKWCL	COc1cccc(-c2nn(C)c(NC(=O)c3nc(-n4cccn4)ccc3)c2)c1	COc1cccc(-c2nn(C)c(NC(=O)c3nc(-n4cccn4)ccc3)c2)c1	Z1542309083	['Z1542309083', 'N-[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]-6-(1H-pyrazol-1-yl)pyridine-2-carboxamide', 'Z1542309083', 'N-[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]-6-(1H-pyrazol-1-yl)pyridine-2-carboxamide', None]	374.149124	1.4609399999999992	both	enamdisc	pluskal_enamine_5010_J14_id
GXEUHLNTJOZVOU-UHFFFAOYSA-N	GXEUHLNTJOZVOU	Cc1cc(F)c(S(=O)(=O)Nc2nnc(C3CC3)o2)cc1F	Cc1cc(F)c(S(=O)(=O)Nc2nnc(C3CC3)o2)cc1F	Z1897786002	['Z1897786002', 'N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2,5-difluoro-4-methylbenzene-1-sulfonamide', 'Z1897786002', 'N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2,5-difluoro-4-methylbenzene-1-sulfonamide', None]	315.048919	1.73638	both	enamdisc	pluskal_enamine_5010_J14_id
NJYNDGBRTMMXHL-UHFFFAOYSA-N	NJYNDGBRTMMXHL	CC(C)S(=O)(=O)c1ccccc1C(=O)NC1CCC1	CC(C)S(=O)(=O)c1ccccc1C(=O)NC1CCC1	Z1148669932	['Z1148669932', 'N-cyclobutyl-2-(propane-2-sulfonyl)benzamide', 'Z1148669932', 'N-cyclobutyl-2-(propane-2-sulfonyl)benzamide', None]	281.108564	1.98828	positive	enamdisc	pluskal_enamine_5010_J14_id
AETDGIHVYFQVFV-UHFFFAOYSA-N	AETDGIHVYFQVFV	CC1OCCC1(C)NC(=O)c1c2cn[nH]c2ccc1	CC1OCCC1(C)NC(=O)c1c2cn[nH]c2ccc1	Z1657505429	['Z1657505429', 'N-(2,3-dimethyloxolan-3-yl)-1H-indazole-4-carboxamide', 'Z1657505429', 'N-(2,3-dimethyloxolan-3-yl)-1H-indazole-4-carboxamide', None]	259.132077	1.3770699999999998	positive	enamdisc	pluskal_enamine_5010_J14_id
JUIBDGJYSMQDJE-UHFFFAOYSA-N	JUIBDGJYSMQDJE	Cc1c(S(=O)(=O)NC(C)c2c(C)onc2C)ccc(C(=O)O)c1	Cc1c(S(=O)(=O)NC(C)c2c(C)onc2C)ccc(C(=O)O)c1	Z2066961851	['Z2066961851', '4-{[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]sulfamoyl}-3-methylbenzoic acid', 'Z2066961851', '4-{[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]sulfamoyl}-3-methylbenzoic acid', None]	338.093643	1.956	both	enamdisc	pluskal_enamine_5010_J14_id
YHJVKSPXBGIAMM-UHFFFAOYSA-N	YHJVKSPXBGIAMM	COC1CCC(C(=O)O)(n2cc(-c3ccccc3)cn2)CC1	COC1CCC(C(=O)O)(n2cc(-c3ccccc3)cn2)CC1	Z2952780911	['Z2952780911', '4-methoxy-1-(4-phenyl-1H-pyrazol-1-yl)cyclohexane-1-carboxylic acid', 'Z2952780911', '4-methoxy-1-(4-phenyl-1H-pyrazol-1-yl)cyclohexane-1-carboxylic acid', None]	300.147393	2.5389800000000005	both	enamdisc	pluskal_enamine_5010_J15_id
FGLMFEUMZMHVMN-UHFFFAOYSA-N	FGLMFEUMZMHVMN	CN(CCn1cccn1)C(C(=O)O)c1ccccc1	CN(CCn1cccn1)C(C(=O)O)c1ccccc1	AKOS033926442	['AKOS033926442', 'Z2482990008', '2-[Methyl(2-pyrazol-1-ylethyl)amino]-2-phenylacetic acid', '2-{methyl[2-(1H-pyrazol-1-yl)ethyl]amino}-2-phenylacetic acid', 'AKOS033926442', '2-{methyl[2-(1H-pyrazol-1-yl)ethyl]amino}-2-phenylacetic acid', None]	259.132077	1.58609	both	enamdisc	pluskal_enamine_5010_J15_id
RTYYISIEJTUBGF-UHFFFAOYSA-N	RTYYISIEJTUBGF	Cn1nncc1CNC(=O)c1cc2c(cc1)C(C)(C)CCC2(C)C	Cn1nncc1CNC(=O)c1cc2c(cc1)C(C)(C)CCC2(C)C	AKOS033770430	['AKOS033770430', 'Z2141743607', '5,5,8,8-tetramethyl-N-[(1-methyl-1H-1,2,3-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide', 'AKOS033770430', '5,5,8,8-tetramethyl-N-[(1-methyl-1H-1,2,3-triazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide', None]	326.210661	2.875260000000001	both	enamdisc	pluskal_enamine_5010_J15_id
URQFJQDHCXBLRC-LLVKDONJSA-N	URQFJQDHCXBLRC	CNC(=O)c1cc(NC(=O)C(N)CCSC)ccc1	CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1	Z1723966225	['Z1723966225', '3-[(2R)-2-amino-4-(methylsulfanyl)butanamido]-N-methylbenzamide', 'Z1723966225', '3-[(2R)-2-amino-4-(methylsulfanyl)butanamido]-N-methylbenzamide', None]	281.119798	0.62978	both	enamdisc	pluskal_enamine_5010_J15_id
URNPOTVTWSPEMW-GYSYKLTISA-N	URNPOTVTWSPEMW	Clc1cc2c(cc1)[nH]c(-c1noc(C3CC4CCC3O4)n1)c2	Clc1cc2c(cc1)[nH]c(-c1noc([C@@H]3C[C@H]4CC[C@@H]3O4)n1)c2	AKOS032262448	['AKOS032262448', 'Z2370252222', '3-(5-chloro-1H-indol-2-yl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole', 'rac-5-chloro-2-{5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl}-1H-indole', 'AKOS032262448', 'rac-5-chloro-2-{5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl}-1H-indole', None]	315.077454	3.043050000000002	missing	enamdisc	pluskal_enamine_5010_J15_id
LIYNMTPVZRHULL-UHFFFAOYSA-N	LIYNMTPVZRHULL	CNC(=O)C1CCCN1C(=O)NCC(c1cc(OC)ccc1)N1CCCC1	CNC(=O)C1CCCN1C(=O)NCC(c1cc(OC)ccc1)N1CCCC1	AKOS033387548	['AKOS033387548', 'Z1512710543', 'N1-[2-(3-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]-N2-methylpyrrolidine-1,2-dicarboxamide', 'AKOS033387548', 'N1-[2-(3-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]-N2-methylpyrrolidine-1,2-dicarboxamide', None]	374.231791	1.2349800000000009	positive	enamdisc	pluskal_enamine_5010_J15_id
DICJXROITSDDGT-UHFFFAOYSA-N	DICJXROITSDDGT	O=C(NCC1CCCOC1)c1c(C(F)(F)F)c2ccccc2nc1	O=C(NCC1CCCOC1)c1c(C(F)(F)F)c2ccccc2nc1	Z740015926	['Z740015926', 'N-(oxan-3-ylmethyl)-4-(trifluoromethyl)quinoline-3-carboxamide', 'N-[(oxan-3-yl)methyl]-4-(trifluoromethyl)quinoline-3-carboxamide', 'Z740015926', 'N-[(oxan-3-yl)methyl]-4-(trifluoromethyl)quinoline-3-carboxamide', None]	338.124212	2.872160000000002	both	enamdisc	pluskal_enamine_5010_J15_id
KQHKPOYCWLOTEM-UHFFFAOYSA-N	KQHKPOYCWLOTEM	O=C(CC1CCCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1	O=C(CC1CCCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1	AKOS027779738	['AKOS027779738', '3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1lambda6-thiane-1,1-dione', 'AKOS027779738', '3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1lambda6-thiane-1,1-dione', None]	349.171165	2.6278900000000007	positive	enamdisc	pluskal_enamine_5010_J15_id
DTBFSNWITJHGIR-UHFFFAOYSA-N	DTBFSNWITJHGIR	Cc1cc(C2(C(=O)N3CCCC(S(C)(=O)=O)C3)CCCC2)ccc1	Cc1cc(C2(C(=O)N3CCCC(S(C)(=O)=O)C3)CCCC2)ccc1	AKOS033545676	['AKOS033545676', 'Z1690450807', '[1-(3-Methylphenyl)cyclopentyl]-(3-methylsulfonylpiperidin-1-yl)methanone', '3-methanesulfonyl-1-[1-(3-methylphenyl)cyclopentanecarbonyl]piperidine', 'AKOS033545676', '3-methanesulfonyl-1-[1-(3-methylphenyl)cyclopentanecarbonyl]piperidine', None]	349.171165	2.733000000000001	positive	enamdisc	pluskal_enamine_5010_J16_id
UAYOGFUBBCIDJK-UHFFFAOYSA-N	UAYOGFUBBCIDJK	Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1	Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1	Z1171646284	['Z1171646284', '(2-methyl-1H-imidazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone', '1-(2-methyl-1H-imidazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine', 'Z1171646284', '1-(2-methyl-1H-imidazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine', None]	338.135446	2.15458	both	enamdisc	pluskal_enamine_5010_J16_id
MLMIMZIPPFRXSY-SJORKVTESA-N	MLMIMZIPPFRXSY	CCc1cccc(CC(=O)NCC2CNCC2c2cncn2C)c1	CCc1cccc(CC(=O)NC[C@H]2CNC[C@@H]2c2cncn2C)c1	rac-2-(3-ethylphenyl)-N-{[(3R,4R)-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]methyl}acetamide	['rac-2-(3-ethylphenyl)-N-{[(3R,4R)-4-(1-methyl-1H-imidazol-5-yl)pyrrolidin-3-yl]methyl}acetamide']	326.210661	1.4802699999999993	both	enamdisc	pluskal_enamine_5010_J16_id
XKGHFCSTNKXBQH-UHFFFAOYSA-N	XKGHFCSTNKXBQH	Cc1nsc(N2CCC(C(F)(F)F)C3(CCC3)C2)c1C#N	Cc1nsc(N2CCC(C(F)(F)F)C3(CCC3)C2)c1C#N	Z2093284690	['Z2093284690', '3-methyl-5-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-1,2-thiazole-4-carbonitrile', 'Z2093284690', '3-methyl-5-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]-1,2-thiazole-4-carbonitrile', None]	315.101703	3.392070000000002	positive	enamdisc	pluskal_enamine_5010_J16_id
CGWADODHNRDRQX-UHFFFAOYSA-N	CGWADODHNRDRQX	Cc1nn(C)c(C)c1NC(=O)NCc1cnccc1	Cc1nn(C)c(C)c1NC(=O)NCc1cnccc1	Z235257526	"['Z235257526', ""N-(pyridin-3-ylmethyl)-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea"", '1-[(pyridin-3-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea', 'Z235257526', '1-[(pyridin-3-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea', None]"	259.14331	1.2088999999999996	both	enamdisc	pluskal_enamine_5010_J16_id
HJWIIOZSLWRPHZ-GXTWGEPZSA-N	HJWIIOZSLWRPHZ	COC1CC(c2nnc(C)o2)N(C(=O)c2c(C)c3c(ccc(F)c3)s2)C1	CO[C@H]1C[C@H](c2nnc(C)o2)N(C(=O)c2c(C)c3c(ccc(F)c3)s2)C1	Z1754146581	['Z1754146581', '2-[(2R,4S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole', 'Z1754146581', '2-[(2R,4S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole', None]	375.105291	2.9951800000000013	positive	enamdisc	pluskal_enamine_5010_J16_id
WTCFFSWDXXXHBV-UHFFFAOYSA-N	WTCFFSWDXXXHBV	O=C(CC1OCCc2ccccc21)NCc1ccccc1	O=C(CC1OCCc2ccccc21)NCc1ccccc1	Z1210015022	['Z1210015022', 'N-benzyl-2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetamide', 'Z1210015022', 'N-benzyl-2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetamide', None]	281.141579	2.8427700000000016	positive	enamdisc	pluskal_enamine_5010_J16_id
JPFZDAPTFYCOOF-UHFFFAOYSA-N	JPFZDAPTFYCOOF	COc1c(CNC(=O)N2CCOCC2)c2ccccc2cc1	COc1c(CNC(=O)N2CCOCC2)c2ccccc2cc1	Z362616624	['Z362616624', 'N-[(2-methoxynaphthalen-1-yl)methyl]morpholine-4-carboxamide', 'Z362616624', 'N-[(2-methoxynaphthalen-1-yl)methyl]morpholine-4-carboxamide', None]	300.147393	1.4446599999999996	positive	enamdisc	pluskal_enamine_5010_J16_id
YKLHCCSEXNYLGG-UHFFFAOYSA-N	YKLHCCSEXNYLGG	O=C(Nc1nc2c(CN(S(=O)(=O)C3CC3)CC2)s1)C1CC1	O=C(Nc1nc2c(CN(S(=O)(=O)C3CC3)CC2)s1)C1CC1	1351591-36-0	['1351591-36-0', 'N-(5-(cyclopropylsulfonyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)cyclopropanecarboxamide', 'CHEMBL3439801', 'AKOS024268281', 'VU0535602-1', 'F6195-0996', 'Z2736142690', 'N-(5-cyclopropylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropanecarboxamide', 'N-[5-(cyclopropanesulfonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide', '1351591-36-0', 'N-[5-(cyclopropanesulfonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide', None]	327.071133	0.8518699999999999	both	enamdisc	pluskal_enamine_5010_J17_id
KYLOUEWFQVXTMH-UHFFFAOYSA-N	KYLOUEWFQVXTMH	Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12	Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12	Z2193910208	['Z2193910208', '5-methyl-8-[5-(2-methyl-1-phenylpropyl)-1,2,4-oxadiazol-3-yl]-1,2,3,7-tetrahydroindolizin-7-one', 'Z2193910208', '5-methyl-8-[5-(2-methyl-1-phenylpropyl)-1,2,4-oxadiazol-3-yl]-1,2,3,7-tetrahydroindolizin-7-one', None]	349.179027	4.241850000000003	positive	enamdisc	pluskal_enamine_5010_J17_id
MQOGFUCQYLLAGC-UHFFFAOYSA-N	MQOGFUCQYLLAGC	CCc1n[nH]c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c1CC	CCc1n[nH]c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c1CC	AKOS026104021	['AKOS026104021', 'Z1556012733', '4-(5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-amido)benzoic acid', 'AKOS026104021', '4-(5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-amido)benzoic acid', None]	315.121906	2.14564	both	enamdisc	pluskal_enamine_5010_J17_id
ZPXHDOLPTXMLOH-UHFFFAOYSA-N	ZPXHDOLPTXMLOH	Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2	Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2	AKOS034103068	['AKOS034103068', 'Z2966107196', '3-hydroxy-N-(3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)oxolane-3-carboxamide', '3-hydroxy-N-{3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}oxolane-3-carboxamide', 'AKOS034103068', '3-hydroxy-N-{3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}oxolane-3-carboxamide', None]	338.13789	0.7650699999999998	both	enamdisc	pluskal_enamine_5010_J17_id
SSXZLOYQLIGXTD-UHFFFAOYSA-N	SSXZLOYQLIGXTD	COCC1(O)CCN(C(=O)c2c3ccncc3ccc2)CC1	COCC1(O)CCN(C(=O)c2c3ccncc3ccc2)CC1	Z1531358450	['Z1531358450', '1-(isoquinoline-5-carbonyl)-4-(methoxymethyl)piperidin-4-ol', 'Z1531358450', '1-(isoquinoline-5-carbonyl)-4-(methoxymethyl)piperidin-4-ol', None]	300.147393	1.36517	positive	enamdisc	pluskal_enamine_5010_J17_id
WQCBMEONWKFYCS-UHFFFAOYSA-N	WQCBMEONWKFYCS	O=C(CCc1ccncc1)NC1CC2CCC(C1)N2	O=C(CCc1ccncc1)NC1CC2CCC(C1)N2	AKOS020056816	['AKOS020056816', 'Z2440017975', 'N-(8-azabicyclo[3.2.1]octan-3-yl)-3-pyridin-4-ylpropanamide', 'N-{8-azabicyclo[3.2.1]octan-3-yl}-3-(pyridin-4-yl)propanamide', 'AKOS020056816', 'N-{8-azabicyclo[3.2.1]octan-3-yl}-3-(pyridin-4-yl)propanamide', None]	259.168462	1.35869	positive	enamdisc	pluskal_enamine_5010_J17_id
PHEAPHNTBXPDNB-UHFFFAOYSA-N	PHEAPHNTBXPDNB	O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1	O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1	Z2803741221	['Z2803741221', '1-(2,6-difluorophenyl)-N-({4-oxo-3H,4H,5H,7H,8H-pyrano[4,3-d]pyrimidin-2-yl}methyl)cyclobutane-1-carboxamide', 'Z2803741221', '1-(2,6-difluorophenyl)-N-({4-oxo-3H,4H,5H,7H,8H-pyrano[4,3-d]pyrimidin-2-yl}methyl)cyclobutane-1-carboxamide', None]	375.139448	2.539950000000001	both	enamdisc	pluskal_enamine_5010_J17_id
XYIUVKBMNWWWAR-UHFFFAOYSA-N	XYIUVKBMNWWWAR	CCN(CCO)c1c2ncn(CC(O)CO)c2ncn1	CCN(CCO)c1c2ncn(CC(O)CO)c2ncn1	Z2760936694	['Z2760936694', '3-{6-[ethyl(2-hydroxyethyl)amino]-9H-purin-9-yl}propane-1,2-diol', 'Z2760936694', '3-{6-[ethyl(2-hydroxyethyl)amino]-9H-purin-9-yl}propane-1,2-diol', None]	281.148789	-1.8109299999999984	positive	enamdisc	pluskal_enamine_5010_J17_id
RNAKYEGBCFQDPS-UHFFFAOYSA-N	RNAKYEGBCFQDPS	CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2	CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2	Z1619837875	['Z1619837875', '2-(5-chloro-1-{[1-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylacetamide', 'Z1619837875', '2-(5-chloro-1-{[1-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylacetamide', None]	375.182588	2.679570000000001	positive	enamdisc	pluskal_enamine_5010_J18_id
CCKDTAIKORYKCZ-UHFFFAOYSA-N	CCKDTAIKORYKCZ	Cc1cc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)ccc1	Cc1cc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)ccc1	AKOS033574065	['AKOS033574065', 'Z1738369921', '2-(3-Methylphenyl)-2-(oxan-2-ylmethylsulfonylamino)acetic acid', '2-(3-methylphenyl)-2-[(oxan-2-yl)methanesulfonamido]acetic acid', 'AKOS033574065', '2-(3-methylphenyl)-2-[(oxan-2-yl)methanesulfonamido]acetic acid', None]	327.114044	1.4997999999999996	both	enamdisc	pluskal_enamine_5010_J18_id
FCPPHSIMPNFGAD-UHFFFAOYSA-N	FCPPHSIMPNFGAD	CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1	CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1	Z1143448684	['Z1143448684', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-2-(propan-2-yl)pyrimidin-4-amine', 'Z1143448684', 'N-(1-tert-butyl-1H-pyrazol-4-yl)-2-(propan-2-yl)pyrimidin-4-amine', None]	259.179696	2.4791700000000008	positive	enamdisc	pluskal_enamine_5010_J18_id
YLRZTTMDDOZSGC-UHFFFAOYSA-N	YLRZTTMDDOZSGC	COCC1(C)NC(=O)N(c2c(C)cc(Cl)cc2)C1=O	COCC1(C)NC(=O)N(c2c(C)cc(Cl)cc2)C1=O	Z2983799827	['Z2983799827', '3-(4-chloro-2-methylphenyl)-5-(methoxymethyl)-5-methylimidazolidine-2,4-dione', 'Z2983799827', '3-(4-chloro-2-methylphenyl)-5-(methoxymethyl)-5-methylimidazolidine-2,4-dione', None]	282.07712	1.6744	missing	enamdisc	pluskal_enamine_5010_J18_id
ICMQJARWAMTWQC-UHFFFAOYSA-N	ICMQJARWAMTWQC	CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1	CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1	Z1546277132	['Z1546277132', '1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-yl)piperazine', 'Z1546277132', '1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-yl)piperazine', None]	300.158626	1.66537	positive	enamdisc	pluskal_enamine_5010_J18_id
QAMKVHPXZROTSO-UHFFFAOYSA-N	QAMKVHPXZROTSO	COCCCS(=O)(=O)N1CCN(c2nccc(C)c2C#N)CC1	COCCCS(=O)(=O)N1CCN(c2nccc(C)c2C#N)CC1	AKOS033506596	['AKOS033506596', 'Z1652238640', '2-[4-(3-methoxypropanesulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile', 'AKOS033506596', '2-[4-(3-methoxypropanesulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile', None]	338.141262	0.2599700000000011	positive	enamdisc	pluskal_enamine_5010_J18_id
LHMKZBYHCQGFQT-UHFFFAOYSA-N	LHMKZBYHCQGFQT	CC(C)CN(CC(C)C)C(=O)CCn1c(=O)c2c(nc[nH]2)n(C)c1=O	CC(C)CN(CC(C)C)C(=O)CCn1c(=O)c2c(nc[nH]2)n(C)c1=O	Z4662007647	['Z4662007647', '3-(3-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-1-yl)-N,N-bis(2-methylpropyl)propanamide', 'Z4662007647', '3-(3-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-1-yl)-N,N-bis(2-methylpropyl)propanamide', None]	349.21139	2.32536	both	enamdisc	pluskal_enamine_5010_J18_id
INBJODADVKYASU-MGPLVRAMSA-N	INBJODADVKYASU	Cc1c(C(=O)N2CCC3CC3(O)C2)c(=O)[nH]c(-c2ccco2)n1	Cc1c(C(=O)N2CC[C@H]3C[C@@]3(O)C2)c(=O)[nH]c(-c2ccco2)n1	rac-2-(furan-2-yl)-5-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptane-3-carbonyl]-6-methyl-3,4-dihydropyrimidin-4-one	['rac-2-(furan-2-yl)-5-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptane-3-carbonyl]-6-methyl-3,4-dihydropyrimidin-4-one']	315.121906	1.34567	both	enamdisc	pluskal_enamine_5010_J18_id
QZKKYHHVRLLIOI-UHFFFAOYSA-N	QZKKYHHVRLLIOI	CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1	CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1	Z2159932190	['Z2159932190', 'N-cyclopropyl-1-[5-(1-hydroxy-4-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]methanesulfonamide', 'Z2159932190', 'N-cyclopropyl-1-[5-(1-hydroxy-4-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]methanesulfonamide', None]	315.125277	0.9396799999999998	both	enamdisc	pluskal_enamine_5010_J19_id
SEBVJTVXOFZKIW-UHFFFAOYSA-N	SEBVJTVXOFZKIW	O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1	O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1	Z495701628	['Z495701628', 'N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepane-1-carboxamide', 'Z495701628', 'N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepane-1-carboxamide', None]	300.158626	2.3874700000000004	positive	enamdisc	pluskal_enamine_5010_J19_id
UVXOJHTWJOTFKW-UHFFFAOYSA-N	UVXOJHTWJOTFKW	Cc1nc(NCC(F)(F)CN)c(Cl)cc1C#N	Cc1nc(NCC(F)(F)CN)c(Cl)cc1C#N	AKOS026815309	['AKOS026815309', 'Z2368538128', '6-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-2-methylpyridine-3-carbonitrile', 'AKOS026815309', '6-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-2-methylpyridine-3-carbonitrile', None]	260.06403	1.4309700000000003	positive	enamdisc	pluskal_enamine_5010_J19_id
QHVSWYAHMOHVEM-UHFFFAOYSA-N	QHVSWYAHMOHVEM	COc1cc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)ccc1	COc1cc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)ccc1	AKOS033911516	['AKOS033911516', 'Z1436547928', '3-[1-(3-Methoxyphenyl)sulfonylpiperidin-4-yl]propanoic acid', '3-[1-(3-methoxybenzenesulfonyl)piperidin-4-yl]propanoic acid', 'AKOS033911516', '3-[1-(3-methoxybenzenesulfonyl)piperidin-4-yl]propanoic acid', None]	327.114044	1.390279999999999	both	enamdisc	pluskal_enamine_5010_J19_id
HDFOLWRFGJBWCU-UHFFFAOYSA-N	HDFOLWRFGJBWCU	CC(C)c1nc(C(=O)NC2CCN(C(N)=O)C2)cs1	CC(C)c1nc(C(=O)NC2CCN(C(N)=O)C2)cs1	Z1203275229	['Z1203275229', 'N-(1-carbamoylpyrrolidin-3-yl)-2-(propan-2-yl)-1,3-thiazole-4-carboxamide', 'Z1203275229', 'N-(1-carbamoylpyrrolidin-3-yl)-2-(propan-2-yl)-1,3-thiazole-4-carboxamide', None]	282.115047	1.03988	positive	enamdisc	pluskal_enamine_5010_J19_id
KCMBKHXJLHDPEU-UHFFFAOYSA-N	KCMBKHXJLHDPEU	O=S(=O)(Nc1n[nH]c(-c2cnccc2)c1)c1cccc(-c2ccccc2)c1	O=S(=O)(Nc1n[nH]c(-c2cnccc2)c1)c1cccc(-c2ccccc2)c1	Z2068151183	"['Z2068151183', ""N-[3-(pyridin-3-yl)-1H-pyrazol-5-yl]-[1,1'-biphenyl]-3-sulfonamide"", 'Z2068151183', ""N-[3-(pyridin-3-yl)-1H-pyrazol-5-yl]-[1,1'-biphenyl]-3-sulfonamide"", None]"	376.099397	2.690840000000001	both	enamdisc	pluskal_enamine_5010_J19_id
QNBJEUGKSJZXEP-UHFFFAOYSA-N	QNBJEUGKSJZXEP	CN(C)C(=O)Cn1ccc(NC(=O)N2CCC3(CCOCC3)CC2)n1	CN(C)C(=O)Cn1ccc(NC(=O)N2CCC3(CCOCC3)CC2)n1	Z2054748824	['Z2054748824', 'N-{1-[(dimethylcarbamoyl)methyl]-1H-pyrazol-3-yl}-3-oxa-9-azaspiro[5.5]undecane-9-carboxamide', 'Z2054748824', 'N-{1-[(dimethylcarbamoyl)methyl]-1H-pyrazol-3-yl}-3-oxa-9-azaspiro[5.5]undecane-9-carboxamide', None]	349.21139	1.0151899999999998	positive	enamdisc	pluskal_enamine_5010_J19_id
NPZVOJACEGXPQW-UHFFFAOYSA-N	NPZVOJACEGXPQW	CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2	CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2	Z2002930964	['Z2002930964', 'N-(2-hydroxyethyl)-N-methyl-2-[(spiro[3.3]heptan-3-ylamino)methyl]benzenesulfonamide', 'N-(2-hydroxyethyl)-N-methyl-2-[({spiro[3.3]heptan-1-yl}amino)methyl]benzene-1-sulfonamide', 'Z2002930964', 'N-(2-hydroxyethyl)-N-methyl-2-[({spiro[3.3]heptan-1-yl}amino)methyl]benzene-1-sulfonamide', None]	338.166414	1.5589799999999991	positive	enamdisc	pluskal_enamine_5010_J19_id
VTOJJMQVGRZHPR-UHFFFAOYSA-N	VTOJJMQVGRZHPR	COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1	COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1	AKOS033731093	['AKOS033731093', 'Z2011127772', '1-(3-methoxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)urea', 'AKOS033731093', '1-(3-methoxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-4-yl)urea', None]	300.158626	1.6753599999999995	both	enamdisc	pluskal_enamine_5010_J20_id
IJPQFAHGANYUCW-UHFFFAOYSA-N	IJPQFAHGANYUCW	Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1	Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1	AKOS017237116	['AKOS017237116', 'Z605927010', '1-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrazole-4-carboxamide', '1-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrazole-4-carboxamide', 'AKOS017237116', '1-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrazole-4-carboxamide', None]	282.122909	0.8958699999999997	both	enamdisc	pluskal_enamine_5010_J20_id
KABMLSJEKSRVML-UHFFFAOYSA-N	KABMLSJEKSRVML	CC(C)(CNC(=O)NC1CCN(C(=O)C2CC2)CC1)C1=CCOCC1	CC(C)(CNC(=O)NC1CCN(C(=O)C2CC2)CC1)C1=CCOCC1	Z3099597381	['Z3099597381', '3-(1-cyclopropanecarbonylpiperidin-4-yl)-1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]urea', 'Z3099597381', '3-(1-cyclopropanecarbonylpiperidin-4-yl)-1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]urea', None]	349.236542	2.059499999999999	both	enamdisc	pluskal_enamine_5010_J20_id
PDHJFPRMWVWBES-UHFFFAOYSA-N	PDHJFPRMWVWBES	COc1cc2c(cc1)c(=O)n(CC1(O)CCC1)cn2	COc1cc2c(cc1)c(=O)n(CC1(O)CCC1)cn2	Z1555907309	['Z1555907309', '3-[(1-hydroxycyclobutyl)methyl]-7-methoxy-3,4-dihydroquinazolin-4-one', 'Z1555907309', '3-[(1-hydroxycyclobutyl)methyl]-7-methoxy-3,4-dihydroquinazolin-4-one', None]	260.116092	1.32916	positive	enamdisc	pluskal_enamine_5010_J20_id
TWPKTRBMYCKHIH-UHFFFAOYSA-N	TWPKTRBMYCKHIH	O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1	O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1	Z1950973656	['Z1950973656', 'N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrazine-3-carboxamide', 'Z1950973656', 'N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrazine-3-carboxamide', None]	327.130695	1.2168799999999995	both	enamdisc	pluskal_enamine_5010_J20_id
ZQBBHEUHAOHVAT-UHFFFAOYSA-N	ZQBBHEUHAOHVAT	COc1ccccc1N1CCC(NC(=O)Cn2nc(C)c(Cl)c2C)CC1	COc1ccccc1N1CCC(NC(=O)Cn2nc(C)c(Cl)c2C)CC1	AKOS034728968	['AKOS034728968', 'Z955715922', '2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(2-methoxyphenyl)piperidin-4-yl]acetamide', '2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2-methoxyphenyl)piperidin-4-yl]acetamide', 'AKOS034728968', '2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2-methoxyphenyl)piperidin-4-yl]acetamide', None]	376.166604	1.9947	positive	enamdisc	pluskal_enamine_5010_J20_id
JYXQFVKZFGUKFR-UHFFFAOYSA-N	JYXQFVKZFGUKFR	O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1	O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1	AKOS026103961	['AKOS026103961', 'Z1554086972', '4-{2-[4-(difluoromethoxy)phenyl]morpholin-4-yl}butanoic acid', 'AKOS026103961', '4-{2-[4-(difluoromethoxy)phenyl]morpholin-4-yl}butanoic acid', None]	315.128215	2.00898	both	enamdisc	pluskal_enamine_5010_J20_id
UCWOSDRIOOJKCV-UHFFFAOYSA-N	UCWOSDRIOOJKCV	CC(=O)N1CCC(C(=O)N2CC(n3cccn3)Cc3ccccc32)C1	CC(=O)N1CCC(C(=O)N2CC(n3cccn3)Cc3ccccc32)C1	AKOS033276300	['AKOS033276300', 'Z1344241401', '1-{3-[3-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline-1-carbonyl]pyrrolidin-1-yl}ethan-1-one', 'AKOS033276300', '1-{3-[3-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline-1-carbonyl]pyrrolidin-1-yl}ethan-1-one', None]	338.174276	1.4465799999999993	positive	enamdisc	pluskal_enamine_5010_J20_id
JKXGOQLBHUVTNQ-UHFFFAOYSA-N	JKXGOQLBHUVTNQ	CC1Nc2ccnn2C(C)C1CCC(=O)NCC(C)N1CCOCC1	CC1Nc2ccnn2C(C)C1CCC(=O)NCC(C)N1CCOCC1	AKOS034019126	['AKOS034019126', '3-{5,7-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}-N-[2-(morpholin-4-yl)propyl]propanamide', 'AKOS034019126', '3-{5,7-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}-N-[2-(morpholin-4-yl)propyl]propanamide', None]	349.247775	1.1107900000000006	both	enamdisc	pluskal_enamine_5010_J21_id
HCQGZSWMTJKUCL-UHFFFAOYSA-N	HCQGZSWMTJKUCL	CCc1nc(C)c(-c2nc(C3(c4c(C)ccc(F)c4)CC3)no2)o1	CCc1nc(C)c(-c2nc(C3(c4c(C)ccc(F)c4)CC3)no2)o1	Z2222158073	['Z2222158073', '5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-[1-(5-fluoro-2-methylphenyl)cyclopropyl]-1,2,4-oxadiazole', 'Z2222158073', '5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-[1-(5-fluoro-2-methylphenyl)cyclopropyl]-1,2,4-oxadiazole', None]	327.138305	3.4692700000000025	positive	enamdisc	pluskal_enamine_5010_J21_id
XCYKUQOKFRUKPG-UHFFFAOYSA-N	XCYKUQOKFRUKPG	CC(C)c1nn(C)c(C(=O)NCCn2cc(-c3ccccc3)nn2)c1	CC(C)c1nn(C)c(C(=O)NCCn2cc(-c3ccccc3)nn2)c1	AKOS034140028	['AKOS034140028', 'Z3068691804', '2-methyl-N-[2-(4-phenyltriazol-1-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide', '1-methyl-N-[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', 'AKOS034140028', '1-methyl-N-[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', None]	338.185509	1.7425599999999997	both	enamdisc	pluskal_enamine_5010_J21_id
LXUJGTBHJQWXSN-GFCCVEGCSA-N	LXUJGTBHJQWXSN	CCCn1c(NC(=O)C2CCCC(=O)N2)nc2ccccc21	CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21	Z1996562376	['Z1996562376', '(2R)-6-oxo-N-(1-propyl-1H-1,3-benzodiazol-2-yl)piperidine-2-carboxamide', 'Z1996562376', '(2R)-6-oxo-N-(1-propyl-1H-1,3-benzodiazol-2-yl)piperidine-2-carboxamide', None]	300.158626	1.2444699999999993	both	enamdisc	pluskal_enamine_5010_J21_id
RAMGYHJGOMLQSB-UHFFFAOYSA-N	RAMGYHJGOMLQSB	CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1	CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1	4-{1-[(5,5,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}oxan-4-ol	['4-{1-[(5,5,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}oxan-4-ol']	376.193297	2.8120600000000007	positive	enamdisc	pluskal_enamine_5010_J21_id
WFXHHARIJNAZTQ-UHFFFAOYSA-N	WFXHHARIJNAZTQ	O=C1CN(CC2CCC(=O)O2)Cc2ccccc2N1	O=C1CN(CC2CCC(=O)O2)Cc2ccccc2N1	4-[(5-oxooxolan-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one	['4-[(5-oxooxolan-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one']	260.116092	0.7109799999999995	positive	enamdisc	pluskal_enamine_5010_J21_id
PWUAMXZHVRMERA-UHFFFAOYSA-N	PWUAMXZHVRMERA	Fc1ccccc1C1CCN(c2c3cc[nH]c3ncn2)C1	Fc1ccccc1C1CCN(c2c3cc[nH]c3ncn2)C1	AKOS033111562	['AKOS033111562', 'Z1148794324', '3-(2-fluorophenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine', 'AKOS033111562', '3-(2-fluorophenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine', None]	282.128075	2.22716	positive	enamdisc	pluskal_enamine_5010_J21_id
BQHQUEQXRCHHKD-UHFFFAOYSA-N	BQHQUEQXRCHHKD	COc1ncnc(C(=O)N2CCCC2Cc2ccc(F)cc2)c1	COc1ncnc(C(=O)N2CCCC2Cc2ccc(F)cc2)c1	AKOS034088162	['AKOS034088162', 'Z2949585361', '[2-[(4-Fluorophenyl)methyl]pyrrolidin-1-yl]-(6-methoxypyrimidin-4-yl)methanone', '4-{2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-6-methoxypyrimidine', 'AKOS034088162', '4-{2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-6-methoxypyrimidine', None]	315.138305	1.89977	positive	enamdisc	pluskal_enamine_5010_J21_id
BAPKCWJHAPNRKM-UHFFFAOYSA-N	BAPKCWJHAPNRKM	CN1CCN(C)C(CNC(=O)N2CCC(O)(C(F)(F)F)CC2)C1	CN1CCN(C)C(CNC(=O)N2CCC(O)(C(F)(F)F)CC2)C1	N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide	['N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide']	338.192961	0.331	both	enamdisc	pluskal_enamine_5010_J22_id
RECYUERBUSJOCC-UHFFFAOYSA-N	RECYUERBUSJOCC	COc1nccc(C(=O)N2CCCC2Cc2cc(F)ccc2)n1	COc1nccc(C(=O)N2CCCC2Cc2cc(F)ccc2)n1	AKOS034087964	['AKOS034087964', 'Z2949047344', '[2-[(3-Fluorophenyl)methyl]pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone', '4-{2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-2-methoxypyrimidine', 'AKOS034087964', '4-{2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-2-methoxypyrimidine', None]	315.138305	1.8997700000000004	positive	enamdisc	pluskal_enamine_5010_J22_id
RAPMKCXIRXPZHI-DSUHRAPHSA-N	RAPMKCXIRXPZHI	COC(=O)C1CCc2nnc(C3OCCC3c3ccccc3)n2C1	COC(=O)C1CCc2nnc([C@H]3OCC[C@H]3c3ccccc3)n2C1	AKOS034819676	['AKOS034819676', 'Z2768784024', 'methyl 3-[(2S,3S)-3-phenyloxolan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'methyl 3-[(2S,3S)-3-phenyloxolan-2-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'AKOS034819676', 'methyl 3-[(2S,3S)-3-phenyloxolan-2-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', None]	327.158292	2.09457	positive	enamdisc	pluskal_enamine_5010_J22_id
USTFKDYZTHACAU-UHFFFAOYSA-N	USTFKDYZTHACAU	COCC1(CNc2nc3ccccc3nc2C)CCNCC1	COCC1(CNc2nc3ccccc3nc2C)CCNCC1	AKOS026817750	['AKOS026817750', 'Z2368598239', 'N-{[4-(methoxymethyl)piperidin-4-yl]methyl}-3-methylquinoxalin-2-amine', 'AKOS026817750', 'N-{[4-(methoxymethyl)piperidin-4-yl]methyl}-3-methylquinoxalin-2-amine', None]	300.195011	1.5025799999999996	positive	enamdisc	pluskal_enamine_5010_J22_id
DIRFPBBTOCPFDE-ZSOXZCCMSA-N	DIRFPBBTOCPFDE	CC(C)C(O)Cc1cn(C(C)c2ccccn2)nn1	CC(C)C(O)Cc1cn([C@@H](C)c2ccccn2)nn1	Z2527349110	['Z2527349110', '3-methyl-1-{1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}butan-2-ol', 'Z2527349110', '3-methyl-1-{1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}butan-2-ol', None]	260.163711	1.7323799999999998	positive	enamdisc	pluskal_enamine_5010_J22_id
DKFIRQATRGPWPE-UHFFFAOYSA-N	DKFIRQATRGPWPE	N#Cc1ccc(C(=O)NC2CCN(CC(F)F)CC2)[nH]1	N#Cc1ccc(C(=O)NC2CCN(CC(F)F)CC2)[nH]1	Z1497980420	['Z1497980420', '5-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide', 'Z1497980420', '5-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide', None]	282.129218	1.23626	both	enamdisc	pluskal_enamine_5010_J22_id
LMRIMBOPCDABRM-UHFFFAOYSA-N	LMRIMBOPCDABRM	O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2	O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2	AKOS033142171	['AKOS033142171', '3-hydroxy-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-8-azabicyclo[3.2.1]octane-8-carboxamide', 'AKOS033142171', '3-hydroxy-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-8-azabicyclo[3.2.1]octane-8-carboxamide', None]	349.272927	2.8725000000000005	positive	enamdisc	pluskal_enamine_5010_J22_id
HFLFLODOECSULE-CQSZACIVSA-N	HFLFLODOECSULE	Cc1nn(CCO)c(C)c1CNC1CCN(c2cc(=O)n(C)c(=O)n2C)C1	Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1	Z3686006569	['Z3686006569', '6-[(3R)-3-({[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}amino)pyrrolidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z3686006569', '6-[(3R)-3-({[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}amino)pyrrolidin-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	376.222289	0.5131800000000013	both	enamdisc	pluskal_enamine_5010_J22_id
ZXBYZCINYJIVPV-UHFFFAOYSA-N	ZXBYZCINYJIVPV	Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1	Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1	AKOS033774410	['AKOS033774410', 'Z2153317065', '2-(4,4-dimethylcyclohexyl)-N-(1,3-dimethylpyrazol-4-yl)sulfonylacetamide', 'N-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(4,4-dimethylcyclohexyl)acetamide', 'AKOS033774410', 'N-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(4,4-dimethylcyclohexyl)acetamide', None]	327.161663	1.9772	both	enamdisc	pluskal_enamine_5010_K3_id
STRKXVWQHQOABW-UHFFFAOYSA-N	STRKXVWQHQOABW	O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1	O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1	Z1525623384	['Z1525623384', '7-(4,4-difluorocyclohexanecarbonyl)-1,3,7-triazaspiro[4.5]decane-2,4-dione', 'Z1525623384', '7-(4,4-difluorocyclohexanecarbonyl)-1,3,7-triazaspiro[4.5]decane-2,4-dione', None]	315.139448	1.0125	both	enamdisc	pluskal_enamine_5010_K3_id
XGBQCUIYGFIUOF-UHFFFAOYSA-N	XGBQCUIYGFIUOF	O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1	O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1	Z2903266157	['Z2903266157', '6-bromo-4-[3-(6-oxopiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z2903266157', '6-bromo-4-[3-(6-oxopiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	377.012351	1.6990399999999997	both	enamdisc	pluskal_enamine_5010_K3_id
IAXAZEPDBZWRFY-UHFFFAOYSA-N	IAXAZEPDBZWRFY	CC(C)(CO)NC(=O)c1ccc(Br)o1	CC(C)(CO)NC(=O)c1ccc(Br)o1	AKOS008975316	"['AKOS008975316' 'Z68299595'
 '5-bromo-N-(1-hydroxy-2-methylpropan-2-yl)furan-2-carboxamide']"	261.000055	1.48809	positive	enamdisc	pluskal_enamine_5010_K3_id
OPOPBGBGXSQWMD-UHFFFAOYSA-N	OPOPBGBGXSQWMD	CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1	CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1	2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-methyl-4-(2-methyl-3-phenylprop-2-en-1-yl)piperazine	['2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-methyl-4-(2-methyl-3-phenylprop-2-en-1-yl)piperazine']	338.210661	3.174870000000001	positive	enamdisc	pluskal_enamine_5010_K3_id
CLWVYHCOJMTFNU-UHFFFAOYSA-N	CLWVYHCOJMTFNU	O=C(Nc1cc2c(cc1Cl)OCO2)c1coc(C2CCOCC2)n1	O=C(Nc1cc2c(cc1Cl)OCO2)c1coc(C2CCOCC2)n1	N-(6-chloro-1,3-dioxaindan-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide	['N-(6-chloro-1,3-dioxaindan-5-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide']	350.066949	1.78815	positive	enamdisc	pluskal_enamine_5010_K3_id
QIZWRHOESOMDSJ-CVRLYYSRSA-N	QIZWRHOESOMDSJ	CC(NC(=O)N1Cc2c(nccc2)N2CCCC2C1)C1CC1	CC(NC(=O)N1Cc2c(nccc2)N2CCC[C@H]2C1)C1CC1	Z2763008248	['Z2763008248', '(6S)-N-(1-cyclopropylethyl)-2,8,14-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-triene-8-carboxamide', 'Z2763008248', '(6S)-N-(1-cyclopropylethyl)-2,8,14-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-triene-8-carboxamide', None]	300.195011	1.93878	positive	enamdisc	pluskal_enamine_5010_K3_id
VIGJOWBAHOLCLD-UHFFFAOYSA-N	VIGJOWBAHOLCLD	O=C(Nc1ccccc1)N1CCOCC1c1ccccc1	O=C(Nc1ccccc1)N1CCOCC1c1ccccc1	Z1274638744	['Z1274638744' 'N,3-diphenylmorpholine-4-carboxamide']	282.136828	2.8566800000000017	positive	enamdisc	pluskal_enamine_5010_K3_id
ZMWUWZFTKLLUOG-UHFFFAOYSA-N	ZMWUWZFTKLLUOG	O=S1(=O)CCC2(CCCN(c3c4ccc(Cl)cc4ncc3)C2)C1	O=S1(=O)CCC2(CCCN(c3c4ccc(Cl)cc4ncc3)C2)C1	7-(7-chloroquinolin-4-yl)-2lambda6-thia-7-azaspiro[4.5]decane-2,2-dione	['7-(7-chloroquinolin-4-yl)-2lambda6-thia-7-azaspiro[4.5]decane-2,2-dione']	350.085577	2.4842700000000004	positive	enamdisc	pluskal_enamine_5010_K4_id
HIKBEWLDAYSZBI-UHFFFAOYSA-N	HIKBEWLDAYSZBI	NC(CNc1c2ccc(Cl)cc2ncc1)C1CC1	NC(CNc1c2ccc(Cl)cc2ncc1)C1CC1	AKOS013072257	['AKOS013072257', 'N2-(7-chloroquinolin-4-yl)-1-cyclopropylethane-1,2-diamine', 'AKOS013072257', 'N2-(7-chloroquinolin-4-yl)-1-cyclopropylethane-1,2-diamine', None]	261.103275	2.22837	both	enamdisc	pluskal_enamine_5010_K4_id
HUXVLEYNEWPTIL-UHFFFAOYSA-N	HUXVLEYNEWPTIL	CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1	CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1	4-benzyl-N,N-dimethylpiperidine-1-sulfonamide	"['4-benzyl-N,N-dimethylpiperidine-1-sulfonamide'
 'dimethyl{[4-benzylpiperidyl]sulfonyl}amine' 'Cambridge id 6175875'
 'TimTec1_003451' 'Oprea1_849960' 'Oprea1_875524' 'MLS000110869'
 'CHEMBL1454756' 'HMS1543M19' 'HMS2381I10' 'AKOS000646728' 'CCG-287532'
 'SMR000106798' 'BRD-K22721647-001-01-7' 'Z355129002']"	282.140199	1.69279	positive	enamdisc	pluskal_enamine_5010_K4_id
YOOMYMZUQQUEPJ-UHFFFAOYSA-N	YOOMYMZUQQUEPJ	COc1cc(Cl)c(Cl)cc1C(=O)N1C2COCC1C2	COc1cc(Cl)c(Cl)cc1C(=O)N1C2COCC1C2	AKOS033811913	['AKOS033811913', 'Z2233244949', '(4,5-Dichloro-2-methoxyphenyl)-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone', '6-(4,5-dichloro-2-methoxybenzoyl)-3-oxa-6-azabicyclo[3.1.1]heptane', 'AKOS033811913', '6-(4,5-dichloro-2-methoxybenzoyl)-3-oxa-6-azabicyclo[3.1.1]heptane', None]	301.027249	2.09818	positive	enamdisc	pluskal_enamine_5010_K4_id
NLTJZGBXQDLKPO-UHFFFAOYSA-N	NLTJZGBXQDLKPO	CC(Oc1ccccc1)C(=O)Nc1cn(CC2CCCO2)nc1	CC(Oc1ccccc1)C(=O)Nc1cn(CC2CCCO2)nc1	AKOS034568524	['AKOS034568524', 'Z748560132', 'N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-phenoxypropanamide', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-2-phenoxypropanamide', 'AKOS034568524', 'N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}-2-phenoxypropanamide', None]	315.158292	1.6250799999999996	positive	enamdisc	pluskal_enamine_5010_K4_id
NANAOISTMXXWET-UHFFFAOYSA-N	NANAOISTMXXWET	Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1	Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1	2-cyclopropyl-6-{3-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carbonyl}-3,4-dihydropyrimidin-4-one	['2-cyclopropyl-6-{3-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carbonyl}-3,4-dihydropyrimidin-4-one']	327.169525	1.82136	both	enamdisc	pluskal_enamine_5010_K4_id
JYZUYZUTLGBABH-UHFFFAOYSA-N	JYZUYZUTLGBABH	CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O	CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O	Z1518907341	['Z1518907341', '1-[1-(2-bromophenyl)-1H-pyrazol-4-yl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea', 'Z1518907341', '1-[1-(2-bromophenyl)-1H-pyrazol-4-yl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea', None]	377.048737	1.4163799999999995	both	enamdisc	pluskal_enamine_5010_K4_id
MNLVTSSKLSIJNY-UHFFFAOYSA-N	MNLVTSSKLSIJNY	O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1	O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1	Z2789817437	['Z2789817437', '3-chloro-4-[(3,3-difluorocyclopentyl)sulfamoyl]benzoic acid', 'Z2789817437', '3-chloro-4-[(3,3-difluorocyclopentyl)sulfamoyl]benzoic acid', None]	339.014363	2.3415800000000004	negative	enamdisc	pluskal_enamine_5010_K4_id
KCRDHJYQAGHSGP-QMMMGPOBSA-N	KCRDHJYQAGHSGP	O=C1CC(NC(=O)c2cn(-c3cc(Cl)c(Cl)cc3)cn2)CO1	O=C1C[C@H](NC(=O)c2cn(-c3cc(Cl)c(Cl)cc3)cn2)CO1	Z2227319206	['Z2227319206', '1-(3,4-dichlorophenyl)-N-[(3S)-5-oxooxolan-3-yl]-1H-imidazole-4-carboxamide', 'Z2227319206', '1-(3,4-dichlorophenyl)-N-[(3S)-5-oxooxolan-3-yl]-1H-imidazole-4-carboxamide', None]	339.017747	1.97968	both	enamdisc	pluskal_enamine_5010_K5_id
NKKBBHHOIGXJJX-UHFFFAOYSA-N	NKKBBHHOIGXJJX	COCc1cc(C(=O)NC2CC(C)(C)OC2(C)C)no1	COCc1cc(C(=O)NC2CC(C)(C)OC2(C)C)no1	Z1615197360	['Z1615197360', '5-(methoxymethyl)-N-(2,2,5,5-tetramethyloxolan-3-yl)-1,2-oxazole-3-carboxamide', 'Z1615197360', '5-(methoxymethyl)-N-(2,2,5,5-tetramethyloxolan-3-yl)-1,2-oxazole-3-carboxamide', None]	282.157957	1.78748	missing	enamdisc	pluskal_enamine_5010_K5_id
HCMGICUEFRRAOO-UHFFFAOYSA-N	HCMGICUEFRRAOO	CC(=O)Nc1cc(NC(=O)CN2Cc3c([nH]nc3)C(C)C2)ccc1	CC(=O)Nc1cc(NC(=O)CN2Cc3c([nH]nc3)C(C)C2)ccc1	AKOS034089492	['AKOS034089492', 'Z2951844536', 'N-(3-acetamidophenyl)-2-(7-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)acetamide', 'N-(3-acetamidophenyl)-2-{7-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide', 'AKOS034089492', 'N-(3-acetamidophenyl)-2-{7-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide', None]	327.169525	1.0552599999999996	both	enamdisc	pluskal_enamine_5010_K5_id
YNBOJOPNOQKSGB-UHFFFAOYSA-N	YNBOJOPNOQKSGB	Brc1cccc(C2(CNc3nnc(C4CC4)o3)CCOCC2)c1	Brc1cccc(C2(CNc3nnc(C4CC4)o3)CCOCC2)c1	Z1883166606	['Z1883166606', 'N-{[4-(3-bromophenyl)oxan-4-yl]methyl}-5-cyclopropyl-1,3,4-oxadiazol-2-amine', 'Z1883166606', 'N-{[4-(3-bromophenyl)oxan-4-yl]methyl}-5-cyclopropyl-1,3,4-oxadiazol-2-amine', None]	377.073889	3.3797700000000024	positive	enamdisc	pluskal_enamine_5010_K5_id
YAAVXAHGGODCTE-UHFFFAOYSA-N	YAAVXAHGGODCTE	CC1CN(C(=O)C(C)c2ccccc2C(F)(F)F)c2c(nccc2)O1	CC1CN(C(=O)C(C)c2ccccc2C(F)(F)F)c2c(nccc2)O1	Z1505279723	['Z1505279723', '1-{3-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2-[2-(trifluoromethyl)phenyl]propan-1-one', 'Z1505279723', '1-{3-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2-[2-(trifluoromethyl)phenyl]propan-1-one', None]	350.124212	3.0655600000000014	positive	enamdisc	pluskal_enamine_5010_K5_id
VNAOEIWHNQSBLG-UHFFFAOYSA-N	VNAOEIWHNQSBLG	CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C	CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C	Z1142562118	['Z1142562118', 'N-(3-{[3-(2,2-dimethylpropanoyl)-1,3-thiazolidin-4-yl]formamido}propyl)acetamide', 'Z1142562118', 'N-(3-{[3-(2,2-dimethylpropanoyl)-1,3-thiazolidin-4-yl]formamido}propyl)acetamide', None]	315.161663	0.5763999999999996	both	enamdisc	pluskal_enamine_5010_K5_id
QXFYOQMVKWJBCG-JTQLQIEISA-N	QXFYOQMVKWJBCG	Cc1c(C(=O)N(C)CC(O)CO)cc(Br)cc1	Cc1c(C(=O)N(C)C[C@H](O)CO)cc(Br)cc1	AKOS034799394	"['AKOS034799394' 'Z1677814657'
 '5-bromo-N-[(2S)-2,3-dihydroxypropyl]-N,2-dimethylbenzamide']"	301.031355	1.0733	positive	enamdisc	pluskal_enamine_5010_K5_id
RBSPSXCQLCKJOX-UHFFFAOYSA-N	RBSPSXCQLCKJOX	CC1(C)OCC2CC21C(=O)N1CC(OC(F)F)C1	CC1(C)OCC2CC21C(=O)N1CC(OC(F)F)C1	Z2636897402	['Z2636897402', '3-(difluoromethoxy)-1-{2,2-dimethyl-3-oxabicyclo[3.1.0]hexane-1-carbonyl}azetidine', 'Z2636897402', '3-(difluoromethoxy)-1-{2,2-dimethyl-3-oxabicyclo[3.1.0]hexane-1-carbonyl}azetidine', None]	261.11765	1.2515	positive	enamdisc	pluskal_enamine_5010_K5_id
SFZLXISNWKMFRB-UHFFFAOYSA-N	SFZLXISNWKMFRB	CC(C)(C(N)=O)c1nc(-c2c(F)c(Cl)ccc2)no1	CC(C)(C(N)=O)c1nc(-c2c(F)c(Cl)ccc2)no1	Z2159197453	['Z2159197453', '2-[3-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanamide', 'Z2159197453', '2-[3-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanamide', None]	283.052382	1.85727	missing	enamdisc	pluskal_enamine_5010_K6_id
ZJHVSWVXKBHRLH-UHFFFAOYSA-N	ZJHVSWVXKBHRLH	CCN(Cc1cc(Cl)c(Cl)cc1)C(=O)c1nc(OC)ncc1	CCN(Cc1cc(Cl)c(Cl)cc1)C(=O)c1nc(OC)ncc1	AKOS034088114	"['AKOS034088114' 'Z2949485150'
 'N-[(3,4-dichlorophenyl)methyl]-N-ethyl-2-methoxypyrimidine-4-carboxamide']"	339.054132	2.8824700000000014	positive	enamdisc	pluskal_enamine_5010_K6_id
ZFYFXHTZYCBUOC-UHFFFAOYSA-N	ZFYFXHTZYCBUOC	CN(Cc1cn(C)nc1)C(=O)c1nccc(N2CCOCC2)c1	CN(Cc1cn(C)nc1)C(=O)c1nccc(N2CCOCC2)c1	Z167156160	['Z167156160', 'N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyridine-2-carboxamide', 'Z167156160', 'N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyridine-2-carboxamide', None]	315.169525	0.4338699999999997	positive	enamdisc	pluskal_enamine_5010_K6_id
QGBKGSKMXAKGNM-UHFFFAOYSA-N	QGBKGSKMXAKGNM	CC1(O)CCCN(C(=O)c2cc3c(cc2)OCC3)C1	CC1(O)CCCN(C(=O)c2cc3c(cc2)OCC3)C1	Z1557640774	['Z1557640774', '1-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-methylpiperidin-3-ol', 'Z1557640774', '1-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-methylpiperidin-3-ol', None]	261.136493	1.03667	positive	enamdisc	pluskal_enamine_5010_K6_id
SWYNNQDXDKGGOR-OAHLLOKOSA-N	SWYNNQDXDKGGOR	O=C(NCC(O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1	O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1	Z2015397811	['Z2015397811', 'N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxamide', 'Z2015397811', 'N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxamide', None]	377.074261	2.98226	both	enamdisc	pluskal_enamine_5010_K6_id
LBGBEAHSMBEQFT-UHFFFAOYSA-N	LBGBEAHSMBEQFT	Nc1ncc(S(=O)(=O)Nc2c3ncccc3ccc2)cn1	Nc1ncc(S(=O)(=O)Nc2c3ncccc3ccc2)cn1	AKOS011445548	['AKOS011445548', '2-amino-N-(quinolin-8-yl)pyrimidine-5-sulfonamide', 'AKOS011445548', '2-amino-N-(quinolin-8-yl)pyrimidine-5-sulfonamide', None]	301.063346	0.1101499999999997	positive	enamdisc	pluskal_enamine_5010_K6_id
KVZNULPMADVWNM-UHFFFAOYSA-N	KVZNULPMADVWNM	CCNC(=O)CCC(=O)N1CC(n2cc(-c3ccccc3)nn2)C1	CCNC(=O)CCC(=O)N1CC(n2cc(-c3ccccc3)nn2)C1	Z1625732860	['Z1625732860', 'N-ethyl-4-oxo-4-[3-(4-phenyl-1H-1,2,3-triazol-1-yl)azetidin-1-yl]butanamide', 'Z1625732860', 'N-ethyl-4-oxo-4-[3-(4-phenyl-1H-1,2,3-triazol-1-yl)azetidin-1-yl]butanamide', None]	327.169525	0.8646799999999997	both	enamdisc	pluskal_enamine_5010_K6_id
FXQIAVJGDOKQGO-UHFFFAOYSA-N	FXQIAVJGDOKQGO	COc1cc2c(cc1)[nH]cc2CC(=O)N1CCC(CS(C)(=O)=O)C1	COc1cc2c(cc1)[nH]cc2CC(=O)N1CCC(CS(C)(=O)=O)C1	AKOS033801958	['AKOS033801958', 'Z2207799042', '2-(5-methoxy-1H-indol-3-yl)-1-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]ethanone', '1-[3-(methanesulfonylmethyl)pyrrolidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethan-1-one', 'AKOS033801958', '1-[3-(methanesulfonylmethyl)pyrrolidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethan-1-one', None]	350.130028	0.6665600000000005	both	enamdisc	pluskal_enamine_5010_K6_id
BHZZUOPZBHJZIH-UHFFFAOYSA-N	BHZZUOPZBHJZIH	CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1	CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1	Z2569392162	['Z2569392162', 'ethyl 2-{[(cyclopropylmethyl)carbamoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate', 'Z2569392162', 'ethyl 2-{[(cyclopropylmethyl)carbamoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate', None]	283.099062	1.66969	both	enamdisc	pluskal_enamine_5010_K7_id
IIGBXEYYWGBVKC-JTDNENJMSA-N	IIGBXEYYWGBVKC	CCC(CO)NC(=O)NC1CCCN(c2ccccc2Cl)C1=O	CC[C@H](CO)NC(=O)NC1CCCN(c2ccccc2Cl)C1=O	Z1596250341	"['Z1596250341'
 '1-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea']"	339.134969	1.5248899999999996	both	enamdisc	pluskal_enamine_5010_K7_id
GTTASJDGPWTZDM-UHFFFAOYSA-N	GTTASJDGPWTZDM	O=C(c1n[nH]c2c1CCC2)N1CCOCC1C1CC1	O=C(c1n[nH]c2c1CCC2)N1CCOCC1C1CC1	Z1535571329	['Z1535571329', '4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-cyclopropylmorpholine', 'Z1535571329', '4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-cyclopropylmorpholine', None]	261.147727	0.98527	positive	enamdisc	pluskal_enamine_5010_K7_id
HTSGQZLAOIGWEN-UHFFFAOYSA-N	HTSGQZLAOIGWEN	CC(C)c1ccc(CCC(=O)NCc2cnc3COCCn23)cc1	CC(C)c1ccc(CCC(=O)NCc2cnc3COCCn23)cc1	AKOS034103136	['AKOS034103136', 'Z2966289043', 'N-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(4-propan-2-ylphenyl)propanamide', 'N-({5H,6H,8H-imidazo[2,1-c][1,4]oxazin-3-yl}methyl)-3-[4-(propan-2-yl)phenyl]propanamide', 'AKOS034103136', 'N-({5H,6H,8H-imidazo[2,1-c][1,4]oxazin-3-yl}methyl)-3-[4-(propan-2-yl)phenyl]propanamide', None]	327.194677	2.566860000000001	both	enamdisc	pluskal_enamine_5010_K7_id
NDMLLIXXUBGGPE-UHFFFAOYSA-N	NDMLLIXXUBGGPE	Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1	Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1	AKOS034083911	['AKOS034083911', 'Z2936901676', '3-(2-cyclopentylpyrrolidine-1-carbonyl)-6-methyl-5H-triazolo[1,5-a]pyrazin-4-one', '3-(2-cyclopentylpyrrolidine-1-carbonyl)-6-methyl-4H,5H-[1,2,3]triazolo[1,5-a]pyrazin-4-one', 'AKOS034083911', '3-(2-cyclopentylpyrrolidine-1-carbonyl)-6-methyl-4H,5H-[1,2,3]triazolo[1,5-a]pyrazin-4-one', None]	315.169525	2.09708	both	enamdisc	pluskal_enamine_5010_K7_id
XYYPLJIWCYNGNV-UHFFFAOYSA-N	XYYPLJIWCYNGNV	CC(C)Cn1ncc(C(=O)Nc2cc3c(cc2)N(C(N)=O)CC3)c1C(F)F	CC(C)Cn1ncc(C(=O)Nc2cc3c(cc2)N(C(N)=O)CC3)c1C(F)F	Z1529699159	['Z1529699159', '5-[5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-amido]-2,3-dihydro-1H-indole-1-carboxamide', 'Z1529699159', '5-[5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-amido]-2,3-dihydro-1H-indole-1-carboxamide', None]	377.166331	2.2448500000000005	both	enamdisc	pluskal_enamine_5010_K7_id
NTGFRNNFEOEIOV-UHFFFAOYSA-N	NTGFRNNFEOEIOV	Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1	Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1	Z991647948	['Z991647948', '3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamido]-N-(pyridin-2-yl)benzamide', 'Z991647948', '3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamido]-N-(pyridin-2-yl)benzamide', None]	350.13789	2.13988	both	enamdisc	pluskal_enamine_5010_K7_id
KACQJSFGDFJCLH-UHFFFAOYSA-N	KACQJSFGDFJCLH	OCCNc1nc2ccccc2n1Cc1cc(Cl)ccc1	OCCNc1nc2ccccc2n1Cc1cc(Cl)ccc1	AKOS008402883	['AKOS008402883', 'Z25713938', '2-({1-[(3-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)ethan-1-ol', 'AKOS008402883', '2-({1-[(3-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)ethan-1-ol', None]	301.09819	2.27846	both	enamdisc	pluskal_enamine_5010_K7_id
LFHYGZREUWMTMP-UHFFFAOYSA-N	LFHYGZREUWMTMP	O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1	O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1	1224168-77-7	"['1224168-77-7'
 '6-(2-fluorophenyl)-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3(2H)-pyridazinone'
 'EiM08-14470' 'AKOS005670917'
 '6-(2-FLUOROPHENYL)-2-[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]-2,3-DIHYDROPYRIDAZIN-3-ONE']"	301.122655	2.19167	positive	enamdisc	pluskal_enamine_5010_K8_id
XBCGPRJWHOGTQW-UHFFFAOYSA-N	XBCGPRJWHOGTQW	COc1ccc(C2CCN(C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1	COc1ccc(C2CCN(C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1	Z983913036	['Z983913036', 'N-(4-carbamoylphenyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide', 'Z983913036', 'N-(4-carbamoylphenyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide', None]	339.158292	1.86306	both	enamdisc	pluskal_enamine_5010_K8_id
MKCFDPGBFUNCER-UHFFFAOYSA-N	MKCFDPGBFUNCER	COc1c2CNCCc2c(C(=O)N2CC3CCCC3(N)C2)cc1	COc1c2CNCCc2c(C(=O)N2CC3CCCC3(N)C2)cc1	Z3132875807	['Z3132875807', '2-(8-methoxy-1,2,3,4-tetrahydroisoquinoline-5-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-amine', 'Z3132875807', '2-(8-methoxy-1,2,3,4-tetrahydroisoquinoline-5-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-amine', None]	315.194677	0.6677600000000011	positive	enamdisc	pluskal_enamine_5010_K8_id
SQRZXCQITBKZOW-FVRDMJKUSA-N	SQRZXCQITBKZOW	CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1	C[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1	Z1148480644	['Z1148480644', '2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide', 'Z1148480644', '2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide', None]	350.174276	2.08686	both	enamdisc	pluskal_enamine_5010_K8_id
MGVNPSGJCYJBAW-UHFFFAOYSA-N	MGVNPSGJCYJBAW	CCN1CCCN(C(=O)Nc2cn(Cc3ccccc3)nc2)CC1	CCN1CCCN(C(=O)Nc2cn(Cc3ccccc3)nc2)CC1	AKOS033445630	['AKOS033445630', 'N-(1-benzyl-1H-pyrazol-4-yl)-4-ethyl-1,4-diazepane-1-carboxamide', 'AKOS033445630', 'N-(1-benzyl-1H-pyrazol-4-yl)-4-ethyl-1,4-diazepane-1-carboxamide', None]	327.20591	2.05558	positive	enamdisc	pluskal_enamine_5010_K8_id
HISYZXZDRIICDQ-UHFFFAOYSA-N	HISYZXZDRIICDQ	CC(C)Oc1ccc(C(O)CNC(=O)CC(C)c2c(F)cc(F)cc2)cc1	CC(C)Oc1ccc(C(O)CNC(=O)CC(C)c2c(F)cc(F)cc2)cc1	Z1498894277	['Z1498894277', '3-(2,4-difluorophenyl)-N-{2-hydroxy-2-[4-(propan-2-yloxy)phenyl]ethyl}butanamide', 'Z1498894277', '3-(2,4-difluorophenyl)-N-{2-hydroxy-2-[4-(propan-2-yloxy)phenyl]ethyl}butanamide', None]	377.18025	3.523570000000002	both	enamdisc	pluskal_enamine_5010_K8_id
UJVICGNHAIFLDE-UHFFFAOYSA-N	UJVICGNHAIFLDE	CCN(C(=O)NCc1noc2ccccc12)C(C)C	CCN(C(=O)NCc1noc2ccccc12)C(C)C	Z1939202756	['Z1939202756', '1-[(1,2-benzoxazol-3-yl)methyl]-3-ethyl-3-(propan-2-yl)urea', 'Z1939202756', '1-[(1,2-benzoxazol-3-yl)methyl]-3-ethyl-3-(propan-2-yl)urea', None]	261.147727	2.2845700000000004	positive	enamdisc	pluskal_enamine_5010_K8_id
CMSSEWKMARZAAP-UHFFFAOYSA-N	CMSSEWKMARZAAP	Cc1nn(C)c(C)c1NS(=O)(=O)c1cn(C)c(C)n1	Cc1nn(C)c(C)c1NS(=O)(=O)c1cn(C)c(C)n1	1,2-dimethyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-imidazole-4-sulfonamide	['1,2-dimethyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-imidazole-4-sulfonamide']	283.110296	0.2269099999999999	positive	enamdisc	pluskal_enamine_5010_K8_id
QUWSGIJEYNUDNX-YHFFBGSDSA-N	QUWSGIJEYNUDNX	CN1CCCC(NC(=O)N2C3CCC2CC(c2ccccc2)C3)C1	CN1CCCC(NC(=O)N2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)C1	Z2012081014	['Z2012081014', '(1R,3R,5S)-N-(1-methylpiperidin-3-yl)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide', 'Z2012081014', '(1R,3R,5S)-N-(1-methylpiperidin-3-yl)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carboxamide', None]	327.231063	3.146090000000002	positive	enamdisc	pluskal_enamine_5010_K9_id
NVNOKKFQKLDNCK-UHFFFAOYSA-N	NVNOKKFQKLDNCK	Cc1nnc(C2Cc3ccccc3CN2C(=O)C2CC2)o1	Cc1nnc(C2Cc3ccccc3CN2C(=O)C2CC2)o1	Z1239432319	['Z1239432319', '2-cyclopropanecarbonyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline', 'Z1239432319', '2-cyclopropanecarbonyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline', None]	283.132077	2.19518	positive	enamdisc	pluskal_enamine_5010_K9_id
HFXSUSOUJMLKNP-UHFFFAOYSA-N	HFXSUSOUJMLKNP	Cc1n[nH]c(C)c1CC(=O)NC1CCCc2c1n(C(C)C)nc2	Cc1n[nH]c(C)c1CC(=O)NC1CCCc2c1n(C(C)C)nc2	Z1694412434	['Z1694412434', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetamide', 'Z1694412434', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetamide', None]	315.20591	2.26669	both	enamdisc	pluskal_enamine_5010_K9_id
WOOFTFVBAKXIIR-UHFFFAOYSA-N	WOOFTFVBAKXIIR	COC(=O)C1CCn2c(Cc3ccccc3OC)nnc2C1	COC(=O)C1CCn2c(Cc3ccccc3OC)nnc2C1	AKOS034023529	['AKOS034023529', 'Z2734509956', 'Methyl 3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', 'methyl 3-[(2-methoxyphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', 'AKOS034023529', 'methyl 3-[(2-methoxyphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate', None]	301.142641	0.9863599999999996	positive	enamdisc	pluskal_enamine_5010_K9_id
SGPLNOISHPMKOP-UHFFFAOYSA-N	SGPLNOISHPMKOP	CN(C)c1cccc(C(=O)N(C)C2CCNCC2)c1	CN(C)c1cccc(C(=O)N(C)C2CCNCC2)c1	AKOS005894394	['AKOS005894394', '3-(dimethylamino)-N-methyl-N-piperidin-4-ylbenzamide', 'Z439512736', '3-(dimethylamino)-N-methyl-N-(piperidin-4-yl)benzamide', 'AKOS005894394', '3-(dimethylamino)-N-methyl-N-(piperidin-4-yl)benzamide', None]	261.184112	1.14128	positive	enamdisc	pluskal_enamine_5010_K9_id
RWVJHSQBXBFLBL-UHFFFAOYSA-N	RWVJHSQBXBFLBL	COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1	COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1	Z1172368008	['Z1172368008', 'N-[3-(cyclopentyloxy)-4-methoxyphenyl]-9-methyl-9H-purin-6-amine', 'Z1172368008', 'N-[3-(cyclopentyloxy)-4-methoxyphenyl]-9-methyl-9H-purin-6-amine', None]	339.169525	1.3224399999999994	positive	enamdisc	pluskal_enamine_5010_K9_id
GJOHTSYKFRLGEV-UHFFFAOYSA-N	GJOHTSYKFRLGEV	Cc1cc(N2CCC(NC(=O)c3cc4ccccc4o3)CC2)nc(C)n1	Cc1cc(N2CCC(NC(=O)c3cc4ccccc4o3)CC2)nc(C)n1	N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-benzofuran-2-carboxamide	['N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-benzofuran-2-carboxamide']	350.174276	2.2652800000000006	both	enamdisc	pluskal_enamine_5010_K9_id
CVZAPYFWTOBXSP-UHFFFAOYSA-N	CVZAPYFWTOBXSP	CN(C)C(=O)NCCN(C)c1c2ncn(CC(O)C3CCCO3)c2ncn1	CN(C)C(=O)NCCN(C)c1c2ncn(CC(O)C3CCCO3)c2ncn1	Z2760956156	['Z2760956156', '1-[2-({9-[2-hydroxy-2-(oxolan-2-yl)ethyl]-9H-purin-6-yl}(methyl)amino)ethyl]-3,3-dimethylurea', 'Z2760956156', '1-[2-({9-[2-hydroxy-2-(oxolan-2-yl)ethyl]-9H-purin-6-yl}(methyl)amino)ethyl]-3,3-dimethylurea', None]	377.217538	-0.7354299999999971	both	enamdisc	pluskal_enamine_5010_K9_id
GHGIXSCNBZGLOI-UHFFFAOYSA-N	GHGIXSCNBZGLOI	CC(C)(CN)NS(=O)(=O)c1ccccc1Cl	CC(C)(CN)NS(=O)(=O)c1ccccc1Cl	AKOS012496922	['AKOS012496922', 'Z1097114727', 'N-(1-amino-2-methylpropan-2-yl)-2-chlorobenzenesulfonamide', 'N-(1-amino-2-methylpropan-2-yl)-2-chlorobenzene-1-sulfonamide', 'AKOS012496922', 'N-(1-amino-2-methylpropan-2-yl)-2-chlorobenzene-1-sulfonamide', None]	262.054276	1.2475900000000006	positive	enamdisc	pluskal_enamine_5010_K10_id
UBJPYOKYPIVFQH-UHFFFAOYSA-N	UBJPYOKYPIVFQH	CCn1ncc(Br)c1C(=O)Nc1ncc(Cl)cc1	CCn1ncc(Br)c1C(=O)Nc1ncc(Cl)cc1	SMR000073125	['SMR000073125', 'MLS000062425', 'CHEMBL1573246', 'SCHEMBL10144142', 'HMS2483L20', 'AKOS001682501', 'Z275187592', '4-bromo-N-(5-chloro-2-pyridinyl)-1-ethyl-1H-pyrazole-5-carboxamide', '4-BROMO-N~5~-(5-CHLORO-2-PYRIDYL)-1-ETHYL-1H-PYRAZOLE-5-CARBOXAMIDE', '4-bromo-N-(5-chloropyridin-2-yl)-1-ethyl-1H-pyrazole-5-carboxamide', 'SMR000073125', '4-bromo-N-(5-chloropyridin-2-yl)-1-ethyl-1H-pyrazole-5-carboxamide', None]	327.972651	2.5308800000000007	positive	enamdisc	pluskal_enamine_5010_K10_id
PKRGBILBWAEBFF-UHFFFAOYSA-N	PKRGBILBWAEBFF	O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1	O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1	AKOS034569504	['AKOS034569504', 'Z749760122', '2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]ethanone', '2-(2,3-dihydro-1H-inden-5-yl)-1-(4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidin-1-yl)ethan-1-one', 'AKOS034569504', '2-(2,3-dihydro-1H-inden-5-yl)-1-(4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidin-1-yl)ethan-1-one', None]	350.210661	2.3881500000000004	positive	enamdisc	pluskal_enamine_5010_K10_id
GWTCBZBHDXXUSK-TYZXPVIJSA-N	GWTCBZBHDXXUSK	O=c1cc(C2CCN(CC(O)c3ccccc3)C2)[nH]c(=O)[nH]1	O=c1cc(C2CCN(C[C@@H](O)c3ccccc3)C2)[nH]c(=O)[nH]1	Z2836697680	['Z2836697680', '6-{1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione', 'Z2836697680', '6-{1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione', None]	301.142641	2.27646	both	enamdisc	pluskal_enamine_5010_K10_id
DMTISVUMEZMVKZ-UHFFFAOYSA-N	DMTISVUMEZMVKZ	CC(C)n1ccc(CC(=O)N2CCCC(c3ccnn3C)C2)n1	CC(C)n1ccc(CC(=O)N2CCCC(c3ccnn3C)C2)n1	AKOS033731924	['AKOS033731924', 'Z2012318386', '1-[3-(2-Methylpyrazol-3-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone', '1-[3-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-[1-(propan-2-yl)-1H-pyrazol-3-yl]ethan-1-one', 'AKOS033731924', '1-[3-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-[1-(propan-2-yl)-1H-pyrazol-3-yl]ethan-1-one', None]	315.20591	2.0367800000000003	positive	enamdisc	pluskal_enamine_5010_K10_id
ABTFXPJNHWGWLK-UHFFFAOYSA-N	ABTFXPJNHWGWLK	COc1c2c(c(C)cc1)CCCN2C(=O)c1nccnc1	COc1c2c(c(C)cc1)CCCN2C(=O)c1nccnc1	Z1079814644	['Z1079814644', '8-methoxy-5-methyl-1-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroquinoline', 'Z1079814644', '8-methoxy-5-methyl-1-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroquinoline', None]	283.132077	1.3794699999999998	positive	enamdisc	pluskal_enamine_5010_K10_id
FSPXNFHILFFWRB-UHFFFAOYSA-N	FSPXNFHILFFWRB	O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2	O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2	Z2011069991	['Z2011069991', '7-chloro-5-[2-(oxan-4-yl)-1,3-oxazole-4-carbonyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine', 'Z2011069991', '7-chloro-5-[2-(oxan-4-yl)-1,3-oxazole-4-carbonyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine', None]	378.080491	3.766560000000003	positive	enamdisc	pluskal_enamine_5010_K10_id
KMZWZCUSDNQIIM-UHFFFAOYSA-N	KMZWZCUSDNQIIM	COc1ccc(C2(C(=O)N3CCC(c4cn(C)nc4)C3)CCC2)cc1	COc1ccc(C2(C(=O)N3CCC(c4cn(C)nc4)C3)CCC2)cc1	AKOS033170006	['AKOS033170006', 'Z1217461629', '4-{1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]pyrrolidin-3-yl}-1-methyl-1H-pyrazole', 'AKOS033170006', '4-{1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]pyrrolidin-3-yl}-1-methyl-1H-pyrazole', None]	339.194677	2.294669999999999	positive	enamdisc	pluskal_enamine_5010_K10_id
QHOVKXGAGRILGE-UHFFFAOYSA-N	QHOVKXGAGRILGE	CC1CCN(C(=O)Nc2cn(Cc3ccccn3)nc2)CC12CCC2	CC1CCN(C(=O)Nc2cn(Cc3ccccn3)nc2)CC12CCC2	Z1578176940	['Z1578176940', '9-methyl-N-{1-[(pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-6-azaspiro[3.5]nonane-6-carboxamide', 'Z1578176940', '9-methyl-N-{1-[(pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-6-azaspiro[3.5]nonane-6-carboxamide', None]	339.20591	2.935080000000001	positive	enamdisc	pluskal_enamine_5010_K11_id
ARZISUFSQFWVQB-UHFFFAOYSA-N	ARZISUFSQFWVQB	CNc1ncc(NC(=O)c2c(C)nc(C)s2)cc1	CNc1ncc(NC(=O)c2c(C)nc(C)s2)cc1	Z2465465487	['Z2465465487', '2,4-dimethyl-N-[6-(methylamino)pyridin-3-yl]-1,3-thiazole-5-carboxamide', 'Z2465465487', '2,4-dimethyl-N-[6-(methylamino)pyridin-3-yl]-1,3-thiazole-5-carboxamide', None]	262.088832	1.52359	positive	enamdisc	pluskal_enamine_5010_K11_id
DEPBCBNDDTVMDY-UHFFFAOYSA-N	DEPBCBNDDTVMDY	CCc1nn(C)c(C(=O)N(C)c2ncc(Br)s2)c1	CCc1nn(C)c(C(=O)N(C)c2ncc(Br)s2)c1	Z3086093595	['Z3086093595', 'N-(5-bromo-1,3-thiazol-2-yl)-3-ethyl-N,1-dimethyl-1H-pyrazole-5-carboxamide', 'Z3086093595', 'N-(5-bromo-1,3-thiazol-2-yl)-3-ethyl-N,1-dimethyl-1H-pyrazole-5-carboxamide', None]	327.999344	1.98807	positive	enamdisc	pluskal_enamine_5010_K11_id
IBWIBKOXYINSCC-UHFFFAOYSA-N	IBWIBKOXYINSCC	CCc1cc(CC(=O)NC2CCc3c(cn[nH]3)C2)ccc1	CCc1cc(CC(=O)NC2CCc3c(cn[nH]3)C2)ccc1	Z1498372788	"['Z1498372788'
 '2-(3-ethylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide']"	283.168462	1.9694599999999995	positive	enamdisc	pluskal_enamine_5010_K11_id
BMIZBSHFLSDYEM-UHFFFAOYSA-N	BMIZBSHFLSDYEM	CC(CO)CNC(=O)Nc1nnc(SC(F)(F)F)s1	CC(CO)CNC(=O)Nc1nnc(SC(F)(F)F)s1	Z3409692797	['Z3409692797', '3-(3-hydroxy-2-methylpropyl)-1-{5-[(trifluoromethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea', 'Z3409692797', '3-(3-hydroxy-2-methylpropyl)-1-{5-[(trifluoromethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea', None]	316.027552	1.41128	both	enamdisc	pluskal_enamine_5010_K11_id
DDBVFXAKKUWLDG-UHFFFAOYSA-N	DDBVFXAKKUWLDG	CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2	CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2	Z1514699410	['Z1514699410', 'N-[7-(methylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-(oxan-4-yl)pyrrolidine-1-carboxamide', 'Z1514699410', 'N-[7-(methylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-(oxan-4-yl)pyrrolidine-1-carboxamide', None]	378.161328	2.04666	positive	enamdisc	pluskal_enamine_5010_K11_id
VTYGLPVVMAZHCE-UHFFFAOYSA-N	VTYGLPVVMAZHCE	CC1CCOCCN1C(=O)c1cn(Cc2ccccn2)nn1	CC1CCOCCN1C(=O)c1cn(Cc2ccccn2)nn1	AKOS033448495	['AKOS033448495', 'Z1589225296', '5-methyl-4-{1-[(pyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-oxazepane', 'AKOS033448495', '5-methyl-4-{1-[(pyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-oxazepane', None]	301.153875	0.8629799999999996	positive	enamdisc	pluskal_enamine_5010_K11_id
KYVNJYCPCNPEIE-UHFFFAOYSA-N	KYVNJYCPCNPEIE	CN1C2CCC1CN(C(=O)C(=O)NCC(C)(C)N1CCCCC1)CC2	CN1C2CCC1CN(C(=O)C(=O)NCC(C)(C)N1CCCCC1)CC2	AKOS033742563	['AKOS033742563', 'Z2027935997', '2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2-methyl-2-piperidin-1-ylpropyl)-2-oxoacetamide', 'N-[2-methyl-2-(piperidin-1-yl)propyl]-2-{9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl}-2-oxoacetamide', 'AKOS033742563', 'N-[2-methyl-2-(piperidin-1-yl)propyl]-2-{9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl}-2-oxoacetamide', None]	350.268176	1.0622000000000016	positive	enamdisc	pluskal_enamine_5010_K11_id
LBZCRCUENPTOSA-UHFFFAOYSA-N	LBZCRCUENPTOSA	CC(=O)N1CCCc2c1ccc(S(=O)(=O)NOCC(=O)O)c2	CC(=O)N1CCCc2c1ccc(S(=O)(=O)NOCC(=O)O)c2	Z132960736	['Z132960736', '2-[(1-acetyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido)oxy]acetic acid', 'Z132960736', '2-[(1-acetyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido)oxy]acetic acid', None]	328.072907	-0.263129999999999	both	enamdisc	pluskal_enamine_5010_K12_id
JEZNANPSDSWIJE-UHFFFAOYSA-N	JEZNANPSDSWIJE	CC(C)Oc1ccc(C(=O)N2CCC(c3n[nH]nn3)C2)cc1	CC(C)Oc1ccc(C(=O)N2CCC(c3n[nH]nn3)C2)cc1	Z2756065961	['Z2756065961', '5-{1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl}-2H-1,2,3,4-tetrazole', 'Z2756065961', '5-{1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl}-2H-1,2,3,4-tetrazole', None]	301.153875	1.0447699999999995	both	enamdisc	pluskal_enamine_5010_K12_id
AHJPFHJGHVFKFC-UHFFFAOYSA-N	AHJPFHJGHVFKFC	Cc1cc(-n2ncc(NCc3nnnn3C(C)(C)C)c2C)c(C)cc1	Cc1cc(-n2ncc(NCc3nnnn3C(C)(C)C)c2C)c(C)cc1	Z2067323911	['Z2067323911', 'N-[(1-tert-butyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-amine', 'Z2067323911', 'N-[(1-tert-butyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-amine', None]	339.217144	2.3617	positive	enamdisc	pluskal_enamine_5010_K12_id
UDNRVKKWJHZXHR-UHFFFAOYSA-N	UDNRVKKWJHZXHR	Cc1nc(Cn2nnc(NC(=O)C3CC3)c2C)no1	Cc1nc(Cn2nnc(NC(=O)C3CC3)c2C)no1	Z2044969948	['Z2044969948', 'N-{5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}cyclopropanecarboxamide', 'Z2044969948', 'N-{5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}cyclopropanecarboxamide', None]	262.117824	0.1299999999999999	positive	enamdisc	pluskal_enamine_5010_K12_id
ZXCRVMMFSCPFPV-UHFFFAOYSA-N	ZXCRVMMFSCPFPV	CCOc1cn(-c2ccccc2)nc1C(=O)N1CCN(c2ncccn2)CC1	CCOc1cn(-c2ccccc2)nc1C(=O)N1CCN(c2ncccn2)CC1	AKOS033048458	['AKOS033048458', '2-[4-(4-ethoxy-1-phenyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]pyrimidine', 'AKOS033048458', '2-[4-(4-ethoxy-1-phenyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]pyrimidine', None]	378.180424	0.9356599999999996	positive	enamdisc	pluskal_enamine_5010_K12_id
KOPRGJQWBRIKFR-UHFFFAOYSA-N	KOPRGJQWBRIKFR	O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1	O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1	AKOS026134420	['AKOS026134420', 'Z1603554930', '1-(2-cycloheptylacetyl)-4-hydroxypiperidine-4-carboxylic acid', 'AKOS026134420', '1-(2-cycloheptylacetyl)-4-hydroxypiperidine-4-carboxylic acid', None]	283.178358	1.785	both	enamdisc	pluskal_enamine_5010_K12_id
WWCJGRUTJKQWRU-UHFFFAOYSA-N	WWCJGRUTJKQWRU	Cc1ccc(CN(C)C(=O)c2c(C)onc2-c2cccs2)o1	Cc1ccc(CN(C)C(=O)c2c(C)onc2-c2cccs2)o1	Z3044782353	['Z3044782353', 'N,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-3-(thiophen-2-yl)-1,2-oxazole-4-carboxamide', 'Z3044782353', 'N,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-3-(thiophen-2-yl)-1,2-oxazole-4-carboxamide', None]	316.088163	3.2862800000000023	positive	enamdisc	pluskal_enamine_5010_K12_id
ZLWNGZVJFUENQK-UHFFFAOYSA-N	ZLWNGZVJFUENQK	O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2	O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2	Z734612766	['Z734612766', 'N-(adamantan-1-yl)-3-(4-bromo-1H-pyrazol-1-yl)propanamide', 'Z734612766', 'N-(adamantan-1-yl)-3-(4-bromo-1H-pyrazol-1-yl)propanamide', None]	351.094624	3.120700000000002	positive	enamdisc	pluskal_enamine_5010_K12_id
ATAFFQWFLHETHW-UHFFFAOYSA-N	ATAFFQWFLHETHW	CC(=O)Nc1cc(NC(=O)c2cc3c(CCOC3)s2)ccc1	CC(=O)Nc1cc(NC(=O)c2cc3c(CCOC3)s2)ccc1	AKOS033048440	['AKOS033048440', 'N-(3-acetamidophenyl)-4H,6H,7H-thieno[3,2-c]pyran-2-carboxamide', 'AKOS033048440', 'N-(3-acetamidophenyl)-4H,6H,7H-thieno[3,2-c]pyran-2-carboxamide', None]	316.088163	2.1061499999999995	both	enamdisc	pluskal_enamine_5010_K13_id
KACATPZYUMKFHM-UHFFFAOYSA-N	KACATPZYUMKFHM	COC(=O)C1(NC(=O)C2C(C)(C)C2(C)C)CCOCC1	COC(=O)C1(NC(=O)C2C(C)(C)C2(C)C)CCOCC1	AKOS033857261	['AKOS033857261', 'Z2297951522', 'Methyl 4-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]oxane-4-carboxylate', 'methyl 4-(2,2,3,3-tetramethylcyclopropaneamido)oxane-4-carboxylate', 'AKOS033857261', 'methyl 4-(2,2,3,3-tetramethylcyclopropaneamido)oxane-4-carboxylate', None]	283.178358	1.5069999999999992	positive	enamdisc	pluskal_enamine_5010_K13_id
KLNKNLZVNCBPGH-UHFFFAOYSA-N	KLNKNLZVNCBPGH	Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1	Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1	Z1147878036	['Z1147878036', '5-[2-(4-chlorophenyl)cyclopropaneamido]-2-methylbenzamide', 'Z1147878036', '5-[2-(4-chlorophenyl)cyclopropaneamido]-2-methylbenzamide', None]	328.097855	2.944780000000001	both	enamdisc	pluskal_enamine_5010_K13_id
LWSHOXMRVBPOIC-UHFFFAOYSA-N	LWSHOXMRVBPOIC	O=C(O)CCN(CC1CCCO1)C(=O)c1c2c(Cl)cccn2nc1	O=C(O)CCN(CC1CCCO1)C(=O)c1c2c(Cl)cccn2nc1	AKOS033951119	['AKOS033951119', 'Z2595560068', '3-[(4-Chloropyrazolo[1,5-a]pyridine-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid', '3-(1-{4-chloropyrazolo[1,5-a]pyridin-3-yl}-N-[(oxolan-2-yl)methyl]formamido)propanoic acid', 'AKOS033951119', '3-(1-{4-chloropyrazolo[1,5-a]pyridin-3-yl}-N-[(oxolan-2-yl)methyl]formamido)propanoic acid', None]	351.098584	1.81468	both	enamdisc	pluskal_enamine_5010_K13_id
APVMRAGHRIGYFQ-UHFFFAOYSA-N	APVMRAGHRIGYFQ	NC(=O)c1cc(NC(=O)NCC2(N3CCOCC3)CCCCC2)c(F)cc1	NC(=O)c1cc(NC(=O)NCC2(N3CCOCC3)CCCCC2)c(F)cc1	AKOS034481124	['AKOS034481124', 'Z596213498', '4-Fluoro-3-[(1-morpholin-4-ylcyclohexyl)methylcarbamoylamino]benzamide', '4-fluoro-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)amino]benzamide', 'AKOS034481124', '4-fluoro-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)amino]benzamide', None]	378.206719	1.6458799999999991	both	enamdisc	pluskal_enamine_5010_K13_id
ZGVZMXLVTLVPKA-UHFFFAOYSA-N	ZGVZMXLVTLVPKA	CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1	CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1	Z2002689905	['Z2002689905', '3,3-difluoro-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide', '3,3-difluoro-N-(5-methanesulfonamido-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide', 'Z2002689905', '3,3-difluoro-N-(5-methanesulfonamido-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide', None]	340.047539	0.9123799999999992	both	enamdisc	pluskal_enamine_5010_K13_id
USEGVECNEFQBNR-UHFFFAOYSA-N	USEGVECNEFQBNR	CCc1c(F)c(N2CCC(CNc3ccccn3)C2)ncn1	CCc1c(F)c(N2CCC(CNc3ccccn3)C2)ncn1	AKOS033411065	['AKOS033411065', 'Z1539232043', 'N-{[1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]methyl}pyridin-2-amine', 'AKOS033411065', 'N-{[1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]methyl}pyridin-2-amine', None]	301.170274	1.69557	positive	enamdisc	pluskal_enamine_5010_K13_id
SWATVGLQNICAFU-UHFFFAOYSA-N	SWATVGLQNICAFU	COc1cccc(CNC(=O)C2CCC(=O)NC2)c1	COc1cccc(CNC(=O)C2CCC(=O)NC2)c1	Z432959104	['Z432959104', 'N-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide', 'Z432959104', 'N-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide', None]	262.131742	0.3204799999999999	both	enamdisc	pluskal_enamine_5010_K13_id
IDSHXBVTMUUKCL-UHFFFAOYSA-N	IDSHXBVTMUUKCL	NC(=O)c1csc(C(=O)N2CCCC2CCc2ccccc2)c1	NC(=O)c1csc(C(=O)N2CCCC2CCc2ccccc2)c1	AKOS034596013	"['AKOS034596013' 'Z806398372'
 '5-[2-(2-Phenylethyl)pyrrolidine-1-carbonyl]thiophene-3-carboxamide']"	328.124549	2.9202700000000013	both	enamdisc	pluskal_enamine_5010_K14_id
KEBXSVNTTRKTGN-UHFFFAOYSA-N	KEBXSVNTTRKTGN	O=C(NCc1ccccc1)NC1CCCCC1CO	O=C(NCc1ccccc1)NC1CCCCC1CO	Z1329750711	['Z1329750711' '1-benzyl-3-[2-(hydroxymethyl)cyclohexyl]urea']	262.168128	1.9821900000000008	both	enamdisc	pluskal_enamine_5010_K14_id
RMWDFYIVILMOSU-UHFFFAOYSA-N	RMWDFYIVILMOSU	CC1(C)CC(NC(=O)NCCc2ccc(Cl)s2)CCO1	CC1(C)CC(NC(=O)NCCc2ccc(Cl)s2)CCO1	Z1510348932	['Z1510348932', '1-[2-(5-Chlorothiophen-2-yl)ethyl]-3-(2,2-dimethyloxan-4-yl)urea', '3-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethyloxan-4-yl)urea', 'Z1510348932', '3-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethyloxan-4-yl)urea', None]	316.101227	3.146090000000002	both	enamdisc	pluskal_enamine_5010_K14_id
ADELOEHSGAVWHH-UHFFFAOYSA-N	ADELOEHSGAVWHH	CN(C)C(=O)Cn1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)nn1	CN(C)C(=O)Cn1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)nn1	AKOS034603339	['AKOS034603339', 'Z814532840', '1-[2-(dimethylamino)-2-oxoethyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]triazole-4-carboxamide', '1-[(dimethylcarbamoyl)methyl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide', 'AKOS034603339', '1-[(dimethylcarbamoyl)methyl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide', None]	378.237939	0.0764900000000012	positive	enamdisc	pluskal_enamine_5010_K14_id
LRZSUXZYLHBALD-UHFFFAOYSA-N	LRZSUXZYLHBALD	O=C(O)CNC(=O)CN1CCC(c2nc3c(ccc(Cl)c3)o2)CC1	O=C(O)CNC(=O)CN1CCC(c2nc3c(ccc(Cl)c3)o2)CC1	AKOS026211809	['AKOS026211809', 'Z1635328714', '2-{2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamido}acetic acid', 'AKOS026211809', '2-{2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamido}acetic acid', None]	351.098584	1.37827	both	enamdisc	pluskal_enamine_5010_K14_id
WVXMRNXNMCHBOQ-UHFFFAOYSA-N	WVXMRNXNMCHBOQ	Cc1nc(C2(NC(=O)c3cnc(C(F)(F)F)cc3)CCCC2)no1	Cc1nc(C2(NC(=O)c3cnc(C(F)(F)F)cc3)CCCC2)no1	Z280501090	['Z280501090', 'N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-6-(trifluoromethyl)pyridine-3-carboxamide', 'Z280501090', 'N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-6-(trifluoromethyl)pyridine-3-carboxamide', None]	340.11471	2.772280000000001	both	enamdisc	pluskal_enamine_5010_K14_id
RJAKZROMECZADY-UHFFFAOYSA-N	RJAKZROMECZADY	CC1(C)CCC(CNC(=O)Cc2nn3cccnc3n2)CC1	CC1(C)CCC(CNC(=O)Cc2nn3cccnc3n2)CC1	Z1531526894	['Z1531526894', 'N-[(4,4-dimethylcyclohexyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide', 'N-[(4,4-dimethylcyclohexyl)methyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide', 'Z1531526894', 'N-[(4,4-dimethylcyclohexyl)methyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide', None]	301.19026	1.7304799999999996	positive	enamdisc	pluskal_enamine_5010_K14_id
IMKAISKXGMJCSY-UHFFFAOYSA-N	IMKAISKXGMJCSY	CNS(=O)(=O)c1c([N+](=O)[O-])cc(Cl)cc1Cl	CNS(=O)(=O)c1c([N+](=O)[O-])cc(Cl)cc1Cl	1882778-13-3	"['1882778-13-3' '2,4-Dichloro-N-methyl-6-nitrobenzenesulfonamide'
 'EN300-1452859' '2,4-dichloro-N-methyl-6-nitrobenzene-1-sulfonamide'
 'Z1270844358']"	283.942533	1.3210800000000005	negative	enamdisc	pluskal_enamine_5010_K14_id
MQQSYIVLUNNHNQ-UHFFFAOYSA-N	MQQSYIVLUNNHNQ	COc1ncc(C(=O)NCc2cc(C(=O)O)c(OC)cc2)cc1	COc1ncc(C(=O)NCc2cc(C(=O)O)c(OC)cc2)cc1	Z372711984	['Z372711984', '2-methoxy-5-{[(6-methoxypyridin-3-yl)formamido]methyl}benzoic acid', 'Z372711984', '2-methoxy-5-{[(6-methoxypyridin-3-yl)formamido]methyl}benzoic acid', None]	316.105922	0.6380499999999996	both	enamdisc	pluskal_enamine_5010_K15_id
SCTCIAKHWIDYSG-UHFFFAOYSA-N	SCTCIAKHWIDYSG	O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F	O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F	5-(4-{4'-fluoro-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-1'-yl}-4-oxobutyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one	"[""5-(4-{4'-fluoro-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-1'-yl}-4-oxobutyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one""]"	379.169605	3.767940000000002	both	enamdisc	pluskal_enamine_5010_K15_id
PINRUKMGRQROFW-UHFFFAOYSA-N	PINRUKMGRQROFW	CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1	CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1	AKOS033731139	['AKOS033731139', 'Z2011252009', 'N-cyclopentyl-N-methyl-4-(pyridin-3-ylmethyl)piperidine-1-carboxamide', 'N-cyclopentyl-N-methyl-4-[(pyridin-3-yl)methyl]piperidine-1-carboxamide', 'AKOS033731139', 'N-cyclopentyl-N-methyl-4-[(pyridin-3-yl)methyl]piperidine-1-carboxamide', None]	301.215412	3.2757900000000024	positive	enamdisc	pluskal_enamine_5010_K15_id
ZECFBQCWDNNCEJ-UHFFFAOYSA-N	ZECFBQCWDNNCEJ	O=C(c1nccc(Oc2ccccc2)c1)N1CCOCC1CCO	O=C(c1nccc(Oc2ccccc2)c1)N1CCOCC1CCO	AKOS033432192	['AKOS033432192', 'Z1566505357', '2-[4-(4-phenoxypyridine-2-carbonyl)morpholin-3-yl]ethan-1-ol', 'AKOS033432192', '2-[4-(4-phenoxypyridine-2-carbonyl)morpholin-3-yl]ethan-1-ol', None]	328.142307	1.11777	positive	enamdisc	pluskal_enamine_5010_K15_id
GMFPWBAGUDGBBK-UHFFFAOYSA-N	GMFPWBAGUDGBBK	CCS(=O)(=O)N1CCC(C(=O)N2CCc3c2ccc(F)c3)CC1	CCS(=O)(=O)N1CCC(C(=O)N2CCc3c2ccc(F)c3)CC1	Z2012534906	['Z2012534906', '1-[1-(ethanesulfonyl)piperidine-4-carbonyl]-5-fluoro-2,3-dihydro-1H-indole', 'Z2012534906', '1-[1-(ethanesulfonyl)piperidine-4-carbonyl]-5-fluoro-2,3-dihydro-1H-indole', None]	340.125692	1.3411799999999998	both	enamdisc	pluskal_enamine_5010_K15_id
IMVKCJDNXGTVBI-UHFFFAOYSA-N	IMVKCJDNXGTVBI	OC1(CNc2c3ccsc3ncn2)CCCCC1	OC1(CNc2c3ccsc3ncn2)CCCCC1	AKOS011690510	['AKOS011690510', 'Z983425176', '1-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]cyclohexan-1-ol', '1-[({thieno[2,3-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol', 'AKOS011690510', '1-[({thieno[2,3-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol', None]	263.109233	1.9893700000000003	both	enamdisc	pluskal_enamine_5010_K15_id
PYNQYVIATBVQRO-UHFFFAOYSA-N	PYNQYVIATBVQRO	CCS(=O)(=O)N1CCN(c2nc(C)nc(C)c2)CC1	CCS(=O)(=O)N1CCN(c2nc(C)nc(C)c2)CC1	Z963804490	['Z963804490', '4-(4-Ethylsulfonylpiperazin-1-yl)-2,6-dimethylpyrimidine', '4-[4-(ethanesulfonyl)piperazin-1-yl]-2,6-dimethylpyrimidine', 'Z963804490', '4-[4-(ethanesulfonyl)piperazin-1-yl]-2,6-dimethylpyrimidine', None]	284.130697	0.0751100000000011	positive	enamdisc	pluskal_enamine_5010_K15_id
NHLPMACTJSEQJO-UHFFFAOYSA-N	NHLPMACTJSEQJO	Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1	Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1	4-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxamide	['4-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxamide']	351.126216	2.0523900000000004	both	enamdisc	pluskal_enamine_5010_K15_id
LYBMKWFUDUZVBI-UHFFFAOYSA-N	LYBMKWFUDUZVBI	CC1CCN(C(CNC(=O)N2CCC(O)C(C)(C)C2)c2cccs2)CC1	CC1CCN(C(CNC(=O)N2CCC(O)C(C)(C)C2)c2cccs2)CC1	Z2107620717	['Z2107620717', '4-hydroxy-3,3-dimethyl-N-[2-(4-methylpiperidin-1-yl)-2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide', 'Z2107620717', '4-hydroxy-3,3-dimethyl-N-[2-(4-methylpiperidin-1-yl)-2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide', None]	379.229348	3.268790000000002	positive	enamdisc	pluskal_enamine_5010_K16_id
YEDOCCWOJKWGPT-UHFFFAOYSA-N	YEDOCCWOJKWGPT	O=C(NCC1(CO)CCCC1)c1ccnc2ccccc12	O=C(NCC1(CO)CCCC1)c1ccnc2ccccc12	Z1491107100	['Z1491107100', 'N-{[1-(hydroxymethyl)cyclopentyl]methyl}quinoline-4-carboxamide', 'Z1491107100', 'N-{[1-(hydroxymethyl)cyclopentyl]methyl}quinoline-4-carboxamide', None]	284.152478	2.03417	both	enamdisc	pluskal_enamine_5010_K16_id
PQBUYEDBCLKTPV-UHFFFAOYSA-N	PQBUYEDBCLKTPV	O=C(NCC1(C(=O)O)CCC1)c1ccc(CO)cc1	O=C(NCC1(C(=O)O)CCC1)c1ccc(CO)cc1	Z1496188058	['Z1496188058', '1-({[4-(hydroxymethyl)phenyl]formamido}methyl)cyclobutane-1-carboxylic acid', 'Z1496188058', '1-({[4-(hydroxymethyl)phenyl]formamido}methyl)cyclobutane-1-carboxylic acid', None]	263.115758	1.0541799999999997	both	enamdisc	pluskal_enamine_5010_K16_id
WLZPVYNPFCYCLN-SECBINFHSA-N	WLZPVYNPFCYCLN	O=C1CCCC(C(=O)Nc2cc(F)c(OC(F)F)cc2)N1	O=C1CCC[C@H](C(=O)Nc2cc(F)c(OC(F)F)cc2)N1	Z1996308697	['Z1996308697', '(2R)-N-[4-(difluoromethoxy)-3-fluorophenyl]-6-oxopiperidine-2-carboxamide', 'Z1996308697', '(2R)-N-[4-(difluoromethoxy)-3-fluorophenyl]-6-oxopiperidine-2-carboxamide', None]	302.087827	1.19128	both	enamdisc	pluskal_enamine_5010_K16_id
LKRRKNCRHCQHBN-UHFFFAOYSA-N	LKRRKNCRHCQHBN	O=C(CCn1ccnc1)N1CCCC(c2nc3ccccc3s2)C1	O=C(CCn1ccnc1)N1CCCC(c2nc3ccccc3s2)C1	Z85451841	['Z85451841', '1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1H-imidazol-1-yl)propan-1-one', 'Z85451841', '1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1H-imidazol-1-yl)propan-1-one', None]	340.135782	2.805970000000001	positive	enamdisc	pluskal_enamine_5010_K16_id
KGRLQLINDBTDJX-UKRRQHHQSA-N	KGRLQLINDBTDJX	COC1CC(COc2cnccc2)N(S(=O)(=O)CC(C)C)C1	CO[C@@H]1C[C@H](COc2cnccc2)N(S(=O)(=O)CC(C)C)C1	CHEMBL4941318	['CHEMBL4941318', 'AKOS034825701', 'Z3091748026', '3-[[(2R,4R)-4-methoxy-1-(2-methylpropylsulfonyl)pyrrolidin-2-yl]methoxy]pyridine', '3-{[(2R,4R)-4-methoxy-1-(2-methylpropanesulfonyl)pyrrolidin-2-yl]methoxy}pyridine', 'CHEMBL4941318', '3-{[(2R,4R)-4-methoxy-1-(2-methylpropanesulfonyl)pyrrolidin-2-yl]methoxy}pyridine', None]	328.145678	1.07309	positive	enamdisc	pluskal_enamine_5010_K16_id
YZUTYCSOBFXPCB-UHFFFAOYSA-N	YZUTYCSOBFXPCB	COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1	COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1	Z940927646	['Z940927646', 'N-cyclohexyl-2-(2-methoxyphenyl)-1,3-thiazole-4-carboxamide', 'Z940927646', 'N-cyclohexyl-2-(2-methoxyphenyl)-1,3-thiazole-4-carboxamide', None]	316.124549	2.9840600000000013	positive	enamdisc	pluskal_enamine_5010_K16_id
JHPLYNQIGDUXOW-UHFFFAOYSA-N	JHPLYNQIGDUXOW	Cn1c(-c2ccn[nH]2)nnc1N1CCC(N2CCCS2(=O)=O)CC1	Cn1c(-c2ccn[nH]2)nnc1N1CCC(N2CCCS2(=O)=O)CC1	Z2630919460	['Z2630919460', '2-{1-[4-methyl-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]piperidin-4-yl}-1lambda6,2-thiazolidine-1,1-dione', 'Z2630919460', '2-{1-[4-methyl-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]piperidin-4-yl}-1lambda6,2-thiazolidine-1,1-dione', None]	351.147744	-0.5511299999999988	both	enamdisc	pluskal_enamine_5010_K16_id
FQKHOSAXJSKAFI-UHFFFAOYSA-N	FQKHOSAXJSKAFI	CC(C)n1nccc1C(=O)N1CCCC1c1cnccc1	CC(C)n1nccc1C(=O)N1CCCC1c1cnccc1	AKOS033340823	['AKOS033340823', 'Z1437119543', '3-{1-[1-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine', 'AKOS033340823', '3-{1-[1-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine', None]	284.163711	2.7268800000000013	positive	enamdisc	pluskal_enamine_5010_K17_id
WLQGOPWAJMUBAO-UHFFFAOYSA-N	WLQGOPWAJMUBAO	O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1	O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1	Z1003178088	['Z1003178088', '1-(2,3-difluorobenzenesulfonyl)-N-phenylpiperidine-4-carboxamide', 'Z1003178088', '1-(2,3-difluorobenzenesulfonyl)-N-phenylpiperidine-4-carboxamide', None]	380.10062	2.515580000000001	both	enamdisc	pluskal_enamine_5010_K17_id
MODPLBYEMPIDOF-UHFFFAOYSA-N	MODPLBYEMPIDOF	O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1	O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1	AKOS033440753	['AKOS033440753', 'Z1578244745', '2-{4-[(pyridin-3-yl)methyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)acetamide', 'AKOS033440753', '2-{4-[(pyridin-3-yl)methyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)acetamide', None]	316.135782	1.99598	positive	enamdisc	pluskal_enamine_5010_K17_id
BXLGDVPOSXKVCB-UHFFFAOYSA-N	BXLGDVPOSXKVCB	Cn1cc(-c2cn(C(C(=O)NC3CC3)c3ccc(F)cc3)nn2)cn1	Cn1cc(-c2cn(C(C(=O)NC3CC3)c3ccc(F)cc3)nn2)cn1	Z2527309358	['Z2527309358', 'N-cyclopropyl-2-(4-fluorophenyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]acetamide', 'Z2527309358', 'N-cyclopropyl-2-(4-fluorophenyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]acetamide', None]	340.144787	1.2509699999999997	both	enamdisc	pluskal_enamine_5010_K17_id
MFBYWZYBYLBOAI-HOTGVXAUSA-N	MFBYWZYBYLBOAI	CSC1(CNC(=O)C2OCCOC2c2ccccc2)CCOCC1	CSC1(CNC(=O)[C@H]2OCCO[C@H]2c2ccccc2)CCOCC1	rac-(2R,3R)-N-{[4-(methylsulfanyl)oxan-4-yl]methyl}-3-phenyl-1,4-dioxane-2-carboxamide	['rac-(2R,3R)-N-{[4-(methylsulfanyl)oxan-4-yl]methyl}-3-phenyl-1,4-dioxane-2-carboxamide']	351.150429	2.1167899999999995	positive	enamdisc	pluskal_enamine_5010_K17_id
DIKXTCZXPGODDI-UHFFFAOYSA-N	DIKXTCZXPGODDI	CCC1COCCN1C(=O)c1coc(S(=O)(=O)NC)c1	CCC1COCCN1C(=O)c1coc(S(=O)(=O)NC)c1	Z1517643181	['Z1517643181', '4-(3-ethylmorpholine-4-carbonyl)-N-methylfuran-2-sulfonamide', 'Z1517643181', '4-(3-ethylmorpholine-4-carbonyl)-N-methylfuran-2-sulfonamide', None]	302.093643	0.2759799999999999	both	enamdisc	pluskal_enamine_5010_K17_id
GYPBCCWQIXTTQD-CABCVRRESA-N	GYPBCCWQIXTTQD	COCCN1C(=O)NC2CN(C(=O)c3cccc(C#N)c3)CCC21	COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21	Z2060044173	['Z2060044173', '3-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-octahydro-1H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile', 'Z2060044173', '3-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-octahydro-1H-imidazo[4,5-c]pyridine-5-carbonyl]benzonitrile', None]	328.153541	0.70356	positive	enamdisc	pluskal_enamine_5010_K17_id
FNPAJTRANJRJFW-ZSOXZCCMSA-N	FNPAJTRANJRJFW	CC1(c2ccccc2)CC(=O)N(CC(O)CO)C1=O	CC1(c2ccccc2)CC(=O)N(C[C@H](O)CO)C1=O	AKOS034825589	"['AKOS034825589' 'Z3071641258'
 '1-[(2S)-2,3-dihydroxypropyl]-3-methyl-3-phenylpyrrolidine-2,5-dione']"	263.115758	0.0016899999999998	missing	enamdisc	pluskal_enamine_5010_K17_id
SOWZPGNZYPJHSG-UHFFFAOYSA-N	SOWZPGNZYPJHSG	Cc1cc(N2C(=O)NC(C)(Cn3cccn3)C2=O)c(F)cc1	Cc1cc(N2C(=O)NC(C)(Cn3cccn3)C2=O)c(F)cc1	Z2981938969	['Z2981938969', '3-(2-fluoro-5-methylphenyl)-5-methyl-5-[(1H-pyrazol-1-yl)methyl]imidazolidine-2,4-dione', 'Z2981938969', '3-(2-fluoro-5-methylphenyl)-5-methyl-5-[(1H-pyrazol-1-yl)methyl]imidazolidine-2,4-dione', None]	302.117904	1.4104	both	enamdisc	pluskal_enamine_5010_K18_id
JOIZKTNRZVTVBF-UHFFFAOYSA-N	JOIZKTNRZVTVBF	COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1	COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1	AKOS033496420	['AKOS033496420', 'Z1644509381', '2-[(3-methoxyphenyl)formamido]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)acetamide', 'AKOS033496420', '2-[(3-methoxyphenyl)formamido]-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)acetamide', None]	328.153541	0.1952600000000009	both	enamdisc	pluskal_enamine_5010_K18_id
TWOINQTZGNDJDX-UHFFFAOYSA-N	TWOINQTZGNDJDX	COc1ccc(OCC(=O)Nc2ccc(SCc3cnccc3)cc2)cc1	COc1ccc(OCC(=O)Nc2ccc(SCc3cnccc3)cc2)cc1	Z199963806	['Z199963806', '2-(4-methoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide', '2-(4-methoxyphenoxy)-N-(4-{[(pyridin-3-yl)methyl]sulfanyl}phenyl)acetamide', 'Z199963806', '2-(4-methoxyphenoxy)-N-(4-{[(pyridin-3-yl)methyl]sulfanyl}phenyl)acetamide', None]	380.119463	2.9318500000000016	both	enamdisc	pluskal_enamine_5010_K18_id
OGMUSZKPELBWCC-UHFFFAOYSA-N	OGMUSZKPELBWCC	CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2	CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2	Z1675383645	['Z1675383645', 'N-(1-ethyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-2-(propan-2-yloxy)ethane-1-sulfonamide', 'Z1675383645', 'N-(1-ethyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-2-(propan-2-yloxy)ethane-1-sulfonamide', None]	340.145678	1.3364699999999998	both	enamdisc	pluskal_enamine_5010_K18_id
OJRQJPHDYRVSHM-SECBINFHSA-N	OJRQJPHDYRVSHM	COc1c(C(N)=O)cc(NC(=O)C2CC2(C)C)cn1	COc1c(C(N)=O)cc(NC(=O)[C@H]2CC2(C)C)cn1	5-[(1S)-2,2-dimethylcyclopropaneamido]-2-methoxypyridine-3-carboxamide	['5-[(1S)-2,2-dimethylcyclopropaneamido]-2-methoxypyridine-3-carboxamide']	263.126991	0.2759699999999991	both	enamdisc	pluskal_enamine_5010_K18_id
ZZSSIZHVTSPDAY-UHFFFAOYSA-N	ZZSSIZHVTSPDAY	N#Cc1nc(N2CCN(C(=O)C3CCCC3)CC2)ccc1	N#Cc1nc(N2CCN(C(=O)C3CCCC3)CC2)ccc1	Z1232629577	['Z1232629577', '6-(4-cyclopentanecarbonylpiperazin-1-yl)pyridine-2-carbonitrile', 'Z1232629577', '6-(4-cyclopentanecarbonylpiperazin-1-yl)pyridine-2-carbonitrile', None]	284.163711	1.3567599999999993	positive	enamdisc	pluskal_enamine_5010_K18_id
RVWNUTOWRUOVOD-UHFFFAOYSA-N	RVWNUTOWRUOVOD	Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1	Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1	AKOS034537501	['AKOS034537501', 'Z729347416', 'N-(6-methylpyridin-2-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxamide', 'N-(6-methylpyridin-2-yl)-1-[(1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide', 'AKOS034537501', 'N-(6-methylpyridin-2-yl)-1-[(1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide', None]	316.135782	2.20719	positive	enamdisc	pluskal_enamine_5010_K18_id
JPMHVWZYYKAUEB-KDURUIRLSA-N	JPMHVWZYYKAUEB	O=C(c1cc(OCc2cnccc2)ccc1)N1CCC2CNCC2CC1	O=C(c1cc(OCc2cnccc2)ccc1)N1CC[C@@H]2CNC[C@@H]2CC1	Z2441381704	['Z2441381704', '3-({3-[(3aR,8aS)-decahydropyrrolo[3,4-d]azepine-6-carbonyl]phenoxy}methyl)pyridine', 'Z2441381704', '3-({3-[(3aR,8aS)-decahydropyrrolo[3,4-d]azepine-6-carbonyl]phenoxy}methyl)pyridine', None]	351.194677	2.1603700000000003	positive	enamdisc	pluskal_enamine_5010_K18_id
ISIJQLJCVLEJME-UHFFFAOYSA-N	ISIJQLJCVLEJME	CNc1c(C(=O)NC2(C)CCOC2)cc(C(F)(F)F)cc1	CNc1c(C(=O)NC2(C)CCOC2)cc(C(F)(F)F)cc1	2-(methylamino)-N-(3-methyloxolan-3-yl)-5-(trifluoromethyl)benzamide	['2-(methylamino)-N-(3-methyloxolan-3-yl)-5-(trifluoromethyl)benzamide']	302.124212	2.16587	positive	enamdisc	pluskal_enamine_5010_K19_id
BFXVDETZJXQYFZ-UHFFFAOYSA-N	BFXVDETZJXQYFZ	CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCF	CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCF	Z2001312355	['Z2001312355', '2-(2,2-diphenylacetamido)-N-(2-fluoroethyl)propanamide', 'Z2001312355', '2-(2,2-diphenylacetamido)-N-(2-fluoroethyl)propanamide', None]	328.158706	2.29948	both	enamdisc	pluskal_enamine_5010_K19_id
PWRBGEBOJJDZQU-UHFFFAOYSA-N	PWRBGEBOJJDZQU	O=C(Nc1cnc(F)cc1)N1CC2CCCC(C2)C1	O=C(Nc1cnc(F)cc1)N1CC2CCCC(C2)C1	Z2108359345	['Z2108359345', 'N-(6-fluoropyridin-3-yl)-3-azabicyclo[3.3.1]nonane-3-carboxamide', 'Z2108359345', 'N-(6-fluoropyridin-3-yl)-3-azabicyclo[3.3.1]nonane-3-carboxamide', None]	263.14339	2.493990000000001	both	enamdisc	pluskal_enamine_5010_K19_id
ZARCUIYPOOVYHQ-UHFFFAOYSA-N	ZARCUIYPOOVYHQ	Cc1ncc(C(=O)NC2CCCN(CC(F)(F)F)C2)c(C)n1	Cc1ncc(C(=O)NC2CCCN(CC(F)(F)F)C2)c(C)n1	Z2144535563	['Z2144535563', '2,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidine-5-carboxamide', 'Z2144535563', '2,4-dimethyl-N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidine-5-carboxamide', None]	316.151096	1.6858099999999998	both	enamdisc	pluskal_enamine_5010_K19_id
NCCUCJSRWJUSFK-UHFFFAOYSA-N	NCCUCJSRWJUSFK	Cn1cncc1CNC(=O)N1CCC(c2ccccc2)C1	Cn1cncc1CNC(=O)N1CCC(c2ccccc2)C1	Z2181155228	['Z2181155228', 'N-[(1-methyl-1H-imidazol-5-yl)methyl]-3-phenylpyrrolidine-1-carboxamide', 'Z2181155228', 'N-[(1-methyl-1H-imidazol-5-yl)methyl]-3-phenylpyrrolidine-1-carboxamide', None]	284.163711	2.00978	positive	enamdisc	pluskal_enamine_5010_K19_id
DLQIFPDPFAMFFC-UHFFFAOYSA-N	DLQIFPDPFAMFFC	Cn1cnc2c1ccc(C(=O)NC1CCN(CC(F)(F)F)CC1)c2	Cn1cnc2c1ccc(C(=O)NC1CCN(CC(F)(F)F)CC1)c2	Z1506829974	['Z1506829974', '1-methyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide', 'Z1506829974', '1-methyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide', None]	340.151096	1.84667	positive	enamdisc	pluskal_enamine_5010_K19_id
FDCZXAIDJQKRAU-UHFFFAOYSA-N	FDCZXAIDJQKRAU	Cc1noc(CCNC(=O)NCC2(N3CCOCC3)CCCCC2)n1	Cc1noc(CCNC(=O)NCC2(N3CCOCC3)CCCCC2)n1	Z1011911436	['Z1011911436', '1-[2-(3-Methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea', '3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', 'Z1011911436', '3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea', None]	351.22704	1.1453999999999998	both	enamdisc	pluskal_enamine_5010_K19_id
MZVNVQFQXUMDGM-UHFFFAOYSA-N	MZVNVQFQXUMDGM	FC(F)(F)c1nc2ccccc2c(NC2CCN(CC3CCCO3)CC2)n1	FC(F)(F)c1nc2ccccc2c(NC2CCN(CC3CCCO3)CC2)n1	Z644828538	['Z644828538', 'N-{1-[(oxolan-2-yl)methyl]piperidin-4-yl}-2-(trifluoromethyl)quinazolin-4-amine', 'Z644828538', 'N-{1-[(oxolan-2-yl)methyl]piperidin-4-yl}-2-(trifluoromethyl)quinazolin-4-amine', None]	380.182396	2.840160000000001	both	enamdisc	pluskal_enamine_5010_K19_id
HPUQCTCFDLTAGL-UHFFFAOYSA-N	HPUQCTCFDLTAGL	O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1	O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1	AKOS018981967	"['AKOS018981967' 'Z1404668555'
 '2-[4-(benzenesulfonyl)morpholin-3-yl]acetic acid']"	285.067094	0.4427900000000002	negative	enamdisc	pluskal_enamine_5010_K20_id
LOPFZTWFVCXVIZ-UHFFFAOYSA-N	LOPFZTWFVCXVIZ	CCc1c(C)cc(NC(=O)NCc2cn(C)c(=O)[nH]c2=O)cc1	CCc1c(C)cc(NC(=O)NCc2cn(C)c(=O)[nH]c2=O)cc1	AKOS034035150	['AKOS034035150', '3-(4-ethyl-3-methylphenyl)-1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea', 'AKOS034035150', '3-(4-ethyl-3-methylphenyl)-1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea', None]	316.15354	2.52116	both	enamdisc	pluskal_enamine_5010_K20_id
NBPWWWBCVWESDJ-UHFFFAOYSA-N	NBPWWWBCVWESDJ	O=C(C1CC1)N1CCCN(c2nc(F)ccc2)CC1	O=C(C1CC1)N1CCCN(c2nc(F)ccc2)CC1	Z1765274705	['Z1765274705', '1-cyclopropanecarbonyl-4-(6-fluoropyridin-2-yl)-1,4-diazepane', 'Z1765274705', '1-cyclopropanecarbonyl-4-(6-fluoropyridin-2-yl)-1,4-diazepane', None]	263.14339	1.28879	positive	enamdisc	pluskal_enamine_5010_K20_id
SYXYYYHLIOMWJZ-UHFFFAOYSA-N	SYXYYYHLIOMWJZ	O=C(NC1CC1)C1CCCN1C(=O)Cn1c(=O)cnc2ccccc21	O=C(NC1CC1)C1CCCN1C(=O)Cn1c(=O)cnc2ccccc21	AKOS017191760	['AKOS017191760', 'Z324715512', 'N-cyclopropyl-1-[2-(2-oxoquinoxalin-1-yl)acetyl]pyrrolidine-2-carboxamide', 'N-cyclopropyl-1-[2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetyl]pyrrolidine-2-carboxamide', 'AKOS017191760', 'N-cyclopropyl-1-[2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetyl]pyrrolidine-2-carboxamide', None]	340.15354	1.1375699999999995	both	enamdisc	pluskal_enamine_5010_K20_id
UUSBHEIDCWXMDL-UHFFFAOYSA-N	UUSBHEIDCWXMDL	CC(NS(=O)(=O)c1cnc2c(c1)cnn2C)c1c(F)cccc1F	CC(NS(=O)(=O)c1cnc2c(c1)cnn2C)c1c(F)cccc1F	Z1738080791	['Z1738080791', 'N-[1-(2,6-difluorophenyl)ethyl]-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-sulfonamide', 'Z1738080791', 'N-[1-(2,6-difluorophenyl)ethyl]-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-sulfonamide', None]	352.080553	1.6948600000000005	positive	enamdisc	pluskal_enamine_5010_K20_id
LNTITNBDBUCFAG-UHFFFAOYSA-N	LNTITNBDBUCFAG	CCC(=O)N1CCCN(C(=O)c2cc(NC(=O)c3cnccc3)ccc2)CC1	CCC(=O)N1CCCN(C(=O)c2cc(NC(=O)c3cnccc3)ccc2)CC1	N-[3-(4-propanoyl-1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide	['N-[3-(4-propanoyl-1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide']	380.184841	1.92837	both	enamdisc	pluskal_enamine_5010_K20_id
OHQDKYUQJCSEOK-UHFFFAOYSA-N	OHQDKYUQJCSEOK	COCCC1(c2nc(C3CCOc4ccccc43)no2)CCCC1	COCCC1(c2nc(C3CCOc4ccccc43)no2)CCCC1	Z1684852328	['Z1684852328', '3-(3,4-dihydro-2H-1-benzopyran-4-yl)-5-[1-(2-methoxyethyl)cyclopentyl]-1,2,4-oxadiazole', 'Z1684852328', '3-(3,4-dihydro-2H-1-benzopyran-4-yl)-5-[1-(2-methoxyethyl)cyclopentyl]-1,2,4-oxadiazole', None]	328.178693	3.2057600000000024	positive	enamdisc	pluskal_enamine_5010_K20_id
YMPJYZWRBYBWSN-QWHCGFSZSA-N	YMPJYZWRBYBWSN	N#Cc1cncnc1N1CCC(C2CCC(C(=O)O)O2)CC1	N#Cc1cncnc1N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1	(2R,5S)-5-[1-(5-cyanopyrimidin-4-yl)piperidin-4-yl]oxolane-2-carboxylic acid	['(2R,5S)-5-[1-(5-cyanopyrimidin-4-yl)piperidin-4-yl]oxolane-2-carboxylic acid']	302.13789	0.7615599999999996	both	enamdisc	pluskal_enamine_5010_K20_id
REKRQCCDPNAFHE-UHFFFAOYSA-N	REKRQCCDPNAFHE	COC(=O)c1coc(S(=O)(=O)NC2CCCCC2CN)c1	COC(=O)c1coc(S(=O)(=O)NC2CCCCC2CN)c1	methyl 5-{[2-(aminomethyl)cyclohexyl]sulfamoyl}furan-3-carboxylate hydrochloride	['methyl 5-{[2-(aminomethyl)cyclohexyl]sulfamoyl}furan-3-carboxylate hydrochloride']	316.109293	0.6992799999999998	positive	enamdisc	pluskal_enamine_5010_K21_id
DBBZJWYDTQXHPY-UHFFFAOYSA-N	DBBZJWYDTQXHPY	Cc1c(F)cc(S(=O)(=O)NCc2nn(C)nn2)cc1	Cc1c(F)cc(S(=O)(=O)NCc2nn(C)nn2)cc1	AKOS033654755	['AKOS033654755', 'Z1901636537', '3-fluoro-4-methyl-N-[(2-methyl-2H-1,2,3,4-tetrazol-5-yl)methyl]benzene-1-sulfonamide', 'AKOS033654755', '3-fluoro-4-methyl-N-[(2-methyl-2H-1,2,3,4-tetrazol-5-yl)methyl]benzene-1-sulfonamide', None]	285.069574	-0.0813100000000004	positive	enamdisc	pluskal_enamine_5010_K21_id
NAAYSKCFMNVCSD-UHFFFAOYSA-N	NAAYSKCFMNVCSD	Cc1nccc(N2CCN(C(=O)NC3CCCN(c4ccccc4)C3)CC2)n1	Cc1nccc(N2CCN(C(=O)NC3CCCN(c4ccccc4)C3)CC2)n1	Z1678276279	['Z1678276279', '4-(2-methylpyrimidin-4-yl)-N-(1-phenylpiperidin-3-yl)piperazine-1-carboxamide', 'Z1678276279', '4-(2-methylpyrimidin-4-yl)-N-(1-phenylpiperidin-3-yl)piperazine-1-carboxamide', None]	380.23246	1.4696899999999993	both	enamdisc	pluskal_enamine_5010_K21_id
GPMVRUULIJYSSO-UHFFFAOYSA-N	GPMVRUULIJYSSO	CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1	CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1	Z846327764	['Z846327764' 'N-(2-tert-butylpyrimidin-5-yl)oxane-4-carboxamide']	263.163377	1.7038799999999998	both	enamdisc	pluskal_enamine_5010_K21_id
DLTUFJXTVTUMQK-UHFFFAOYSA-N	DLTUFJXTVTUMQK	N#Cc1c(F)ccc(NC(=O)N2CCC(CN3CCCC3)C2)c1	N#Cc1c(F)ccc(NC(=O)N2CCC(CN3CCCC3)C2)c1	Z1323581446	['Z1323581446', 'N-(3-cyano-4-fluorophenyl)-3-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carboxamide', 'Z1323581446', 'N-(3-cyano-4-fluorophenyl)-3-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carboxamide', None]	316.16994	2.21166	both	enamdisc	pluskal_enamine_5010_K21_id
YSPKVJCIMHNXET-UHFFFAOYSA-N	YSPKVJCIMHNXET	COCCc1ccc(Oc2ccc(NC(=O)CC(C)N)cc2)cc1	COCCc1ccc(Oc2ccc(NC(=O)CC(C)N)cc2)cc1	Z2437259364	['Z2437259364', '3-amino-N-{4-[4-(2-methoxyethyl)phenoxy]phenyl}butanamide', 'Z2437259364', '3-amino-N-{4-[4-(2-methoxyethyl)phenoxy]phenyl}butanamide', None]	328.178693	1.98346	positive	enamdisc	pluskal_enamine_5010_K21_id
JRULMKPFVXSJJQ-UHFFFAOYSA-N	JRULMKPFVXSJJQ	C#CCCOc1ccc(C(=O)Nc2c(C(C)C)[nH]nc2C(N)=O)cc1	C#CCCOc1ccc(C(=O)Nc2c(C(C)C)[nH]nc2C(N)=O)cc1	Z2299293763	['Z2299293763', '4-[4-(but-3-yn-1-yloxy)benzamido]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', 'Z2299293763', '4-[4-(but-3-yn-1-yloxy)benzamido]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', None]	340.15354	1.2792499999999998	both	enamdisc	pluskal_enamine_5010_K21_id
XKUYKTROYIJSBQ-UHFFFAOYSA-N	XKUYKTROYIJSBQ	Cn1ncc2c1CCCN(C(=O)NCc1ccc(F)cc1)C2	Cn1ncc2c1CCCN(C(=O)NCc1ccc(F)cc1)C2	Z2346752820	['Z2346752820', 'N-[(4-fluorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepine-5-carboxamide', 'Z2346752820', 'N-[(4-fluorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepine-5-carboxamide', None]	302.154289	2.05307	positive	enamdisc	pluskal_enamine_5010_K21_id
JPUUARNCQMGRBS-UHFFFAOYSA-N	JPUUARNCQMGRBS	CNC(=O)c1nnc(N2CCC(CCN)CC2)cc1	CNC(=O)c1nnc(N2CCC(CCN)CC2)cc1	AKOS018912065	"['AKOS018912065' 'Z1395918410'
 '6-[4-(2-aminoethyl)piperidin-1-yl]-N-methylpyridazine-3-carboxamide']"	263.17461	-0.0339199999999995	positive	enamdisc	pluskal_enamine_5010_K22_id
PXUDLIJHLPJBMJ-UHFFFAOYSA-N	PXUDLIJHLPJBMJ	CNC(=O)c1cc(C(=O)N2CCC(C3CCOCC3)C2)ccc1	CNC(=O)c1cc(C(=O)N2CCC(C3CCOCC3)C2)ccc1	AKOS033388878	['AKOS033388878', 'N-methyl-3-[3-(oxan-4-yl)pyrrolidine-1-carbonyl]benzamide', 'AKOS033388878', 'N-methyl-3-[3-(oxan-4-yl)pyrrolidine-1-carbonyl]benzamide', None]	316.178693	1.8254799999999995	both	enamdisc	pluskal_enamine_5010_K22_id
LAGRKBQXMLABTB-UHFFFAOYSA-N	LAGRKBQXMLABTB	CCn1c(=O)[nH]c2c(ccc(-c3nc(-c4ccc(F)cc4)no3)c2)c1=O	CCn1c(=O)[nH]c2c(ccc(-c3nc(-c4ccc(F)cc4)no3)c2)c1=O	AKOS025205479	['AKOS025205479', 'F3411-6812', 'Z1169882825', '3-ethyl-7-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)quinazoline-2,4(1H,3H)-dione', '3-ethyl-7-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroquinazoline-2,4-dione', 'AKOS025205479', '3-ethyl-7-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroquinazoline-2,4-dione', None]	352.097168	3.1771200000000013	missing	enamdisc	pluskal_enamine_5010_K22_id
FRMKQSODCNDGPQ-UHFFFAOYSA-N	FRMKQSODCNDGPQ	CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1	CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1	AKOS034089840	['AKOS034089840', 'N-[2-(2-ethoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide', 'AKOS034089840', 'N-[2-(2-ethoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide', None]	328.189926	1.2799799999999997	both	enamdisc	pluskal_enamine_5010_K22_id
RZKYWBCZEFECFS-UHFFFAOYSA-N	RZKYWBCZEFECFS	Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1	Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1	AKOS019137876	['AKOS019137876', 'Z1413723091', '2-[1-(5-methylfuran-2-carbonyl)-2,3-dihydro-1H-indol-3-yl]acetic acid', 'AKOS019137876', '2-[1-(5-methylfuran-2-carbonyl)-2,3-dihydro-1H-indol-3-yl]acetic acid', None]	285.100108	2.2619800000000003	both	enamdisc	pluskal_enamine_5010_K22_id
GTCZGMLBUJYWMB-GFCCVEGCSA-N	GTCZGMLBUJYWMB	O=C(NCC(O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1	O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1	Z2015413125	['Z2015413125', 'N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-chlorothiophen-2-yl)-1H-pyrazole-4-carboxamide', 'Z2015413125', 'N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-chlorothiophen-2-yl)-1H-pyrazole-4-carboxamide', None]	381.010553	3.418960000000001	both	enamdisc	pluskal_enamine_5010_K22_id
LFWIDFIQUAGTDM-UHFFFAOYSA-N	LFWIDFIQUAGTDM	O=C(Nc1cnc(N2CCCCC2)cc1)N1CCOCC(F)(F)C1	O=C(Nc1cnc(N2CCCCC2)cc1)N1CCOCC(F)(F)C1	AKOS033773785	['AKOS033773785', 'Z2150489106', '6,6-difluoro-N-[6-(piperidin-1-yl)pyridin-3-yl]-1,4-oxazepane-4-carboxamide', 'AKOS033773785', '6,6-difluoro-N-[6-(piperidin-1-yl)pyridin-3-yl]-1,4-oxazepane-4-carboxamide', None]	340.171082	1.81008	both	enamdisc	pluskal_enamine_5010_K22_id
FAUWFUCZZQOEBA-UHFFFAOYSA-N	FAUWFUCZZQOEBA	O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1	O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1	AKOS017116518	['AKOS017116518', '(4-Benzoylpiperazin-1-yl)-(oxan-4-yl)methanone', 'Z73335350', '1-benzoyl-4-(oxane-4-carbonyl)piperazine', 'AKOS017116518', '1-benzoyl-4-(oxane-4-carbonyl)piperazine', None]	302.163043	1.34289	positive	enamdisc	pluskal_enamine_5010_K22_id
DFUOMAACAKPESN-UHFFFAOYSA-N	DFUOMAACAKPESN	N#CCCCC(=O)N1CCOC(c2cscc2)C1	N#CCCCC(=O)N1CCOC(c2cscc2)C1	AKOS033790431	['AKOS033790431', '5-Oxo-5-(2-thiophen-3-ylmorpholin-4-yl)pentanenitrile', 'Z2186543874', '5-oxo-5-[2-(thiophen-3-yl)morpholin-4-yl]pentanenitrile', 'AKOS033790431', '5-oxo-5-[2-(thiophen-3-yl)morpholin-4-yl]pentanenitrile', None]	264.093249	2.2871700000000006	missing	enamdisc	pluskal_enamine_5010_L3_id
OTXREXFIHUXSGE-UHFFFAOYSA-N	OTXREXFIHUXSGE	COc1c(OC)cc(-c2nc(C3(S(C)(=O)=O)CCCC3)no2)cc1	COc1c(OC)cc(-c2nc(C3(S(C)(=O)=O)CCCC3)no2)cc1	Z2286091693	['Z2286091693', '5-(3,4-dimethoxyphenyl)-3-(1-methanesulfonylcyclopentyl)-1,2,4-oxadiazole', 'Z2286091693', '5-(3,4-dimethoxyphenyl)-3-(1-methanesulfonylcyclopentyl)-1,2,4-oxadiazole', None]	352.109293	1.2081499999999996	positive	enamdisc	pluskal_enamine_5010_L3_id
GTLIYHDRBSWQKB-UHFFFAOYSA-N	GTLIYHDRBSWQKB	CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1	CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1	N-(1-{8-azaspiro[4.5]decan-8-yl}-2-methyl-1-oxopropan-2-yl)methanesulfonamide	['N-(1-{8-azaspiro[4.5]decan-8-yl}-2-methyl-1-oxopropan-2-yl)methanesulfonamide']	302.166414	1.4969999999999992	both	enamdisc	pluskal_enamine_5010_L3_id
LUCSYXXQSXSALD-UHFFFAOYSA-N	LUCSYXXQSXSALD	O=C(NC1CCC(O)CC1)N1CC=C(c2ccc(O)cc2)CC1	O=C(NC1CCC(O)CC1)N1CC=C(c2ccc(O)cc2)CC1	Z1507429601	['Z1507429601', 'N-(4-hydroxycyclohexyl)-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide', '4-(4-hydroxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2,3,6-tetrahydropyridine-1-carboxamide', 'Z1507429601', '4-(4-hydroxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2,3,6-tetrahydropyridine-1-carboxamide', None]	316.178693	1.97728	positive	enamdisc	pluskal_enamine_5010_L3_id
GAIUTZRTKUTBIR-UHFFFAOYSA-N	GAIUTZRTKUTBIR	CC1CN(C)CCC1N(C)C(=O)Nc1nn(-c2ccccc2)nc1	CC1CN(C)CCC1N(C)C(=O)Nc1nn(-c2ccccc2)nc1	1-(1,3-dimethylpiperidin-4-yl)-1-methyl-3-(2-phenyl-2H-1,2,3-triazol-4-yl)urea	['1-(1,3-dimethylpiperidin-4-yl)-1-methyl-3-(2-phenyl-2H-1,2,3-triazol-4-yl)urea']	328.201159	1.5005799999999994	positive	enamdisc	pluskal_enamine_5010_L3_id
GPJGVCZKNCCJRY-UHFFFAOYSA-N	GPJGVCZKNCCJRY	Cc1cc(C)c(C(=O)N2CCCCC2c2nnc(C3CCC3)o2)nc1	Cc1cc(C)c(C(=O)N2CCCCC2c2nnc(C3CCC3)o2)nc1	AKOS033775158	['AKOS033775158', 'Z2155411527', '2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]-3,5-dimethylpyridine', 'AKOS033775158', '2-[2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]-3,5-dimethylpyridine', None]	340.189926	3.4427900000000022	positive	enamdisc	pluskal_enamine_5010_L3_id
CNTBDOLTBUVULY-UHFFFAOYSA-N	CNTBDOLTBUVULY	COc1cccc(C(=O)NCC(=O)NCC2CCN(c3ccncc3)CC2)c1	COc1cccc(C(=O)NCC(=O)NCC2CCN(c3ccncc3)CC2)c1	AKOS033442099	['AKOS033442099', 'Z1579701267', '2-[(3-methoxyphenyl)formamido]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}acetamide', 'AKOS033442099', '2-[(3-methoxyphenyl)formamido]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}acetamide', None]	382.200491	0.9550700000000008	both	enamdisc	pluskal_enamine_5010_L3_id
UJAPSVPELAIOND-UHFFFAOYSA-N	UJAPSVPELAIOND	c1csc(C2CCN(c3c4cc[nH]c4ncn3)CC2)n1	c1csc(C2CCN(c3c4cc[nH]c4ncn3)CC2)n1	Z1039092130	['Z1039092130', '1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(1,3-thiazol-2-yl)piperidine', 'Z1039092130', '1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(1,3-thiazol-2-yl)piperidine', None]	285.104816	1.93466	positive	enamdisc	pluskal_enamine_5010_L3_id
OFRUIEBXFOCADS-UHFFFAOYSA-N	OFRUIEBXFOCADS	O=C(CCC1CCNC1)NCCn1c(=O)[nH]c2ccccc21	O=C(CCC1CCNC1)NCCn1c(=O)[nH]c2ccccc21	Z2438615944	['Z2438615944', 'N-[2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethyl]-3-(pyrrolidin-3-yl)propanamide', 'Z2438615944', 'N-[2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethyl]-3-(pyrrolidin-3-yl)propanamide', None]	302.174276	1.3069700000000002	both	enamdisc	pluskal_enamine_5010_L4_id
JHPABHCFDALDNH-UHFFFAOYSA-N	JHPABHCFDALDNH	Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O	Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O	AKOS033338659	['AKOS033338659', 'Z1433043421', '3-methyl-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide', 'AKOS033338659', '3-methyl-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide', None]	352.11471	1.69257	both	enamdisc	pluskal_enamine_5010_L4_id
WQEFAEYZGAPEAV-HNNXBMFYSA-N	WQEFAEYZGAPEAV	CC(C)n1cc(NC(=O)N2Cc3c(cccn3)N3CCCC3C2)cn1	CC(C)n1cc(NC(=O)N2Cc3c(cccn3)N3CCC[C@H]3C2)cn1	AKOS034821498	['AKOS034821498', '(6S)-N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-2,8,11-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-triene-8-carboxamide', 'AKOS034821498', '(6S)-N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-2,8,11-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-triene-8-carboxamide', None]	340.201159	2.05957	positive	enamdisc	pluskal_enamine_5010_L4_id
DUKJIYVFUSBBRH-UHFFFAOYSA-N	DUKJIYVFUSBBRH	CCC(CC)n1nc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1C	CCC(CC)n1nc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1C	Z1604009840	['Z1604009840', '3-{4-[5-methyl-1-(pentan-3-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}-1lambda6-thiolane-1,1-dione', 'Z1604009840', '3-{4-[5-methyl-1-(pentan-3-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}-1lambda6-thiolane-1,1-dione', None]	382.203862	1.3881000000000006	positive	enamdisc	pluskal_enamine_5010_L4_id
AEEOKBLZINVHLQ-UHFFFAOYSA-N	AEEOKBLZINVHLQ	CNC(=O)CNC(=O)c1cc(Oc2ccccc2)ncc1	CNC(=O)CNC(=O)c1cc(Oc2ccccc2)ncc1	Z976339714	['Z976339714', 'N-methyl-2-[(2-phenoxypyridin-4-yl)formamido]acetamide', 'Z976339714', 'N-methyl-2-[(2-phenoxypyridin-4-yl)formamido]acetamide', None]	285.111341	0.3701699999999994	both	enamdisc	pluskal_enamine_5010_L4_id
AXHSHYWFQSWPQT-UHFFFAOYSA-N	AXHSHYWFQSWPQT	CC(C)c1nnc(NC(=O)Cn2cc(Br)cn2)s1	CC(C)c1nnc(NC(=O)Cn2cc(Br)cn2)s1	Z599666870	['Z599666870', '2-(4-bromo-1H-pyrazol-1-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide', 'Z599666870', '2-(4-bromo-1H-pyrazol-1-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide', None]	328.994593	1.8238799999999995	both	enamdisc	pluskal_enamine_5010_L4_id
IZBCDVMRBSPFGG-UHFFFAOYSA-N	IZBCDVMRBSPFGG	CCc1c(C)cc(C(=O)NC(C)c2ncn[nH]2)s1	CCc1c(C)cc(C(=O)NC(C)c2ncn[nH]2)s1	Z1311059130	['Z1311059130', '5-ethyl-4-methyl-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide', 'Z1311059130', '5-ethyl-4-methyl-N-[1-(1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide', None]	264.104482	2.00918	both	enamdisc	pluskal_enamine_5010_L4_id
MDXURKKIEHKPIV-KGLIPLIRSA-N	MDXURKKIEHKPIV	CCn1cc(CN2CC(OC)CC2c2nnc3CCCn32)cn1	CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1	Z2053307143	['Z2053307143', '1-ethyl-4-{[(2S,4R)-4-methoxy-2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}pyrrolidin-1-yl]methyl}-1H-pyrazole', 'Z2053307143', '1-ethyl-4-{[(2S,4R)-4-methoxy-2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}pyrrolidin-1-yl]methyl}-1H-pyrazole', None]	316.201159	1.2385699999999995	positive	enamdisc	pluskal_enamine_5010_L4_id
YLSYMVJGFOYFNJ-VXGBXAGGSA-N	YLSYMVJGFOYFNJ	CCc1nnc(C2CC(O)CN2C(=O)c2cc(F)cc(Br)c2)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc(F)cc(Br)c2)o1	Z1753998306	['Z1753998306', '(3R,5R)-1-(3-bromo-5-fluorobenzoyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', 'Z1753998306', '(3R,5R)-1-(3-bromo-5-fluorobenzoyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol', None]	383.028082	2.31757	both	enamdisc	pluskal_enamine_5010_L5_id
QCOQGKGYTVEGDT-UHFFFAOYSA-N	QCOQGKGYTVEGDT	CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1	CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1	AKOS033806290	['AKOS033806290', 'Z2218131771', '1-ethyl-N-{1-[4-(propan-2-yloxy)phenyl]ethyl}-1H-1,2,3-triazole-5-carboxamide', 'AKOS033806290', '1-ethyl-N-{1-[4-(propan-2-yloxy)phenyl]ethyl}-1H-1,2,3-triazole-5-carboxamide', None]	302.174276	2.00437	both	enamdisc	pluskal_enamine_5010_L5_id
ILQJDIVLNUTJNW-UHFFFAOYSA-N	ILQJDIVLNUTJNW	CSCc1cn(Cc2noc3c2CCCC3)nn1	CSCc1cn(Cc2noc3c2CCCC3)nn1	AKOS034051513	['AKOS034051513', '3-({4-[(methylsulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole', 'AKOS034051513', '3-({4-[(methylsulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole', None]	264.104482	1.83736	positive	enamdisc	pluskal_enamine_5010_L5_id
DBPOKNLLYWQQJP-UHFFFAOYSA-N	DBPOKNLLYWQQJP	Nc1noc2c1ccc(CNC(=O)C1CC13CCCC3)c2	Nc1noc2c1ccc(CNC(=O)C1CC13CCCC3)c2	N-[(3-amino-1,2-benzoxazol-6-yl)methyl]spiro[2.4]heptane-1-carboxamide	['N-[(3-amino-1,2-benzoxazol-6-yl)methyl]spiro[2.4]heptane-1-carboxamide']	285.147727	1.7427599999999996	positive	enamdisc	pluskal_enamine_5010_L5_id
RNYOTBRYACDQMZ-UHFFFAOYSA-N	RNYOTBRYACDQMZ	Cc1c(Cl)ccc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)c1	Cc1c(Cl)ccc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)c1	4-chloro-N-{[5-(dimethylamino)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzene-1-sulfonamide	['4-chloro-N-{[5-(dimethylamino)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzene-1-sulfonamide']	329.071323	0.7129799999999995	both	enamdisc	pluskal_enamine_5010_L5_id
NJXRUZCPTWWSOO-UHFFFAOYSA-N	NJXRUZCPTWWSOO	Cn1nc(C2CC2)nc1CNC1(CO)C2CC3CC(C2)CC1C3	Cn1nc(C2CC2)nc1CNC1(CO)C2CC3CC(C2)CC1C3	Z2436916869	['Z2436916869', '(2-{[(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}adamantan-2-yl)methanol', 'Z2436916869', '(2-{[(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}adamantan-2-yl)methanol', None]	316.226312	1.859879999999999	positive	enamdisc	pluskal_enamine_5010_L5_id
FKQRLEBXUDWGQO-UHFFFAOYSA-N	FKQRLEBXUDWGQO	O=C(CN1CCN(c2nc3ccccc3s2)CC1)Nc1ccccc1	O=C(CN1CCN(c2nc3ccccc3s2)CC1)Nc1ccccc1	Z161980440	['Z161980440', '2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-phenylacetamide', 'Z161980440', '2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-phenylacetamide', None]	352.135782	1.86736	both	enamdisc	pluskal_enamine_5010_L5_id
QSRZAXHBONTFEC-UHFFFAOYSA-N	QSRZAXHBONTFEC	CCC(C(=O)Nc1ccc(C)cc1)N1CCC(c2nn(C)cc2)CC1	CCC(C(=O)Nc1ccc(C)cc1)N1CCC(c2nn(C)cc2)CC1	AKOS034090458	['AKOS034090458', 'Z2953056794', '2-[4-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-N-(4-methylphenyl)butanamide', 'AKOS034090458', '2-[4-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-N-(4-methylphenyl)butanamide', None]	340.226312	2.8351900000000008	positive	enamdisc	pluskal_enamine_5010_L5_id
ULPHAEXRMOMLRS-GFCCVEGCSA-N	ULPHAEXRMOMLRS	Cc1c(S(=O)(=O)NC(C(=O)O)C(C)C)oc2c1cc(F)cc2	Cc1c(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)oc2c1cc(F)cc2	AKOS026064123	['AKOS026064123', 'Z1532002934', '(2R)-2-(5-fluoro-3-methyl-1-benzofuran-2-sulfonamido)-3-methylbutanoic acid', 'AKOS026064123', '(2R)-2-(5-fluoro-3-methyl-1-benzofuran-2-sulfonamido)-3-methylbutanoic acid', None]	329.073322	1.67668	negative	enamdisc	pluskal_enamine_5010_L6_id
QIZDEZGNDHBFDK-UHFFFAOYSA-N	QIZDEZGNDHBFDK	O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	1172270-80-2	"['1172270-80-2' '(1-[(4-CHLOROPHENYL)SULFONYL]PIPERIDIN-2-YL)ACETIC ACID'
 '2-(1-((4-chlorophenyl)sulfonyl)piperidin-2-yl)acetic acid'
 'AKOS010237895' 'VU0494871-1' 'EN300-239136'
 '2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]acetic acid' 'F2189-0089'
 'Z728866854' '2-[1-(4-chlorobenzenesulfonyl)piperidin-2-yl]acetic acid'
 '(1-[(4-CHLOROPHENYL)SULFONYL]PIPERIDIN-2-YL)ACETICACID']"	317.048857	2.2498900000000006	negative	enamdisc	pluskal_enamine_5010_L6_id
RSNMLYBLRCCKFB-UHFFFAOYSA-N	RSNMLYBLRCCKFB	COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1	COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1	Z2714013546	['Z2714013546', 'methyl 1-[({1-[4-(trifluoromethoxy)phenyl]cyclopropyl}carbamoyl)methyl]-1H-pyrazole-4-carboxylate', 'Z2714013546', 'methyl 1-[({1-[4-(trifluoromethoxy)phenyl]cyclopropyl}carbamoyl)methyl]-1H-pyrazole-4-carboxylate', None]	383.109291	1.80197	both	enamdisc	pluskal_enamine_5010_L6_id
QQNWKHNKSFKISL-UHFFFAOYSA-N	QQNWKHNKSFKISL	O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1	O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1	AKOS010434226	['AKOS010434226', 'Z763647206', '3-{[(morpholine-4-carbonyl)amino]methyl}benzoic acid', 'AKOS010434226', '3-{[(morpholine-4-carbonyl)amino]methyl}benzoic acid', None]	264.111007	0.8171799999999998	both	enamdisc	pluskal_enamine_5010_L6_id
BIHUQYISOBUTJB-UHFFFAOYSA-N	BIHUQYISOBUTJB	COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12	COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12	N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide	"['N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide'
 'Z4503232507' 'L1F']"	352.142307	2.17964	positive	enamdisc	pluskal_enamine_5010_L6_id
YKGHDRIEQZVSRV-UHFFFAOYSA-N	YKGHDRIEQZVSRV	Cn1[nH]c(CN2CCC(COc3ccccc3)CC2)nc1=O	Cn1[nH]c(CN2CCC(COc3ccccc3)CC2)nc1=O	1-methyl-3-{[4-(phenoxymethyl)piperidin-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one	['1-methyl-3-{[4-(phenoxymethyl)piperidin-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one']	302.174276	1.7821699999999996	positive	enamdisc	pluskal_enamine_5010_L6_id
KBTCWTWBQAUENN-UHFFFAOYSA-N	KBTCWTWBQAUENN	Cc1nn(-c2ncc(CNC3CCCC34CCOCC4)cc2)c(C)c1	Cc1nn(-c2ncc(CNC3CCCC34CCOCC4)cc2)c(C)c1	Z2002848243	['Z2002848243', 'N-{[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]methyl}-8-oxaspiro[4.5]decan-1-amine', 'Z2002848243', 'N-{[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]methyl}-8-oxaspiro[4.5]decan-1-amine', None]	340.226312	2.968900000000001	positive	enamdisc	pluskal_enamine_5010_L6_id
QPPCFCIURKJSBY-UONOGXRCSA-N	QPPCFCIURKJSBY	Cc1noc(C)c1C(=O)N1CC(N)C(c2ccccc2)C1	Cc1noc(C)c1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1	Z2441168049	['Z2441168049', '(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-phenylpyrrolidin-3-amine', 'Z2441168049', '(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-phenylpyrrolidin-3-amine', None]	285.147727	1.6395	positive	enamdisc	pluskal_enamine_5010_L6_id
YZEBQVHSTMRPPA-UHFFFAOYSA-N	YZEBQVHSTMRPPA	NC(=O)c1ccc(NC(=O)c2cc3c(ccc([N+](=O)[O-])c3)s2)cc1	NC(=O)c1ccc(NC(=O)c2cc3c(ccc([N+](=O)[O-])c3)s2)cc1	CHEMBL4786213	"['CHEMBL4786213' 'SCHEMBL23258728' 'Z51981223'
 'N-(4-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide']"	341.047027	1.86164	negative	enamdisc	pluskal_enamine_5010_L7_id
FMPGTUHDWWOROU-UHFFFAOYSA-N	FMPGTUHDWWOROU	NC1CCC(C(=O)N2CCC(Oc3ccccc3)CC2)CC1	NC1CCC(C(=O)N2CCC(Oc3ccccc3)CC2)CC1	Z594773668	['Z594773668', '4-(4-phenoxypiperidine-1-carbonyl)cyclohexan-1-amine', 'Z594773668', '4-(4-phenoxypiperidine-1-carbonyl)cyclohexan-1-amine', None]	302.199428	2.1114899999999994	positive	enamdisc	pluskal_enamine_5010_L7_id
WZSWXZAUHJJVBH-UHFFFAOYSA-N	WZSWXZAUHJJVBH	Cc1ccc(C(=O)N2CCC(N=C3NS(=O)(=O)c4ccccc34)CC2)cc1	Cc1ccc(C(=O)N2CCC(N=C3NS(=O)(=O)c4ccccc34)CC2)cc1	Z1071340608	['Z1071340608', '[4-[(1,1-Dioxo-1,2-benzothiazol-3-ylidene)amino]piperidin-1-yl]-(4-methylphenyl)methanone', '3-{[1-(4-methylbenzoyl)piperidin-4-yl]amino}-1lambda6,2-benzothiazole-1,1-dione', 'Z1071340608', '3-{[1-(4-methylbenzoyl)piperidin-4-yl]amino}-1lambda6,2-benzothiazole-1,1-dione', None]	383.130363	2.06618	both	enamdisc	pluskal_enamine_5010_L7_id
BVSCIWADSZPHQP-UHFFFAOYSA-N	BVSCIWADSZPHQP	Cn1cnc(CNC(=O)N2CCC(c3ccccc3)C2)n1	Cn1cnc(CNC(=O)N2CCC(c3ccccc3)C2)n1	Z1564903617	['Z1564903617', 'N-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboxamide', 'Z1564903617', 'N-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboxamide', None]	285.15896	1.40478	missing	enamdisc	pluskal_enamine_5010_L7_id
QWCQKXAXKGEPAF-UHFFFAOYSA-N	QWCQKXAXKGEPAF	COc1ccccc1S(=O)(=O)N1CCC(OCC(=O)O)CC1	COc1ccccc1S(=O)(=O)N1CCC(OCC(=O)O)CC1	Z1165345762	['Z1165345762', '2-{[1-(2-methoxybenzenesulfonyl)piperidin-4-yl]oxy}acetic acid', 'Z1165345762', '2-{[1-(2-methoxybenzenesulfonyl)piperidin-4-yl]oxy}acetic acid', None]	329.093308	0.3790799999999998	both	enamdisc	pluskal_enamine_5010_L7_id
SYNWMCVHHYDSEW-UHFFFAOYSA-N	SYNWMCVHHYDSEW	OC1(CNc2nc3c(cccc3F)o2)CCCCC1	OC1(CNc2nc3c(cccc3F)o2)CCCCC1	Z1900478037	['Z1900478037', '1-{[(4-fluoro-1,3-benzoxazol-2-yl)amino]methyl}cyclohexan-1-ol', 'Z1900478037', '1-{[(4-fluoro-1,3-benzoxazol-2-yl)amino]methyl}cyclohexan-1-ol', None]	264.127406	2.264970000000001	both	enamdisc	pluskal_enamine_5010_L7_id
VFTJCAVRCZZSKN-UHFFFAOYSA-N	VFTJCAVRCZZSKN	O=C(NCC1CCN(CC(F)(F)F)C1)c1cncn1-c1ccccc1	O=C(NCC1CCN(CC(F)(F)F)C1)c1cncn1-c1ccccc1	Z780516898	['Z780516898', '1-phenyl-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1H-imidazole-5-carboxamide', 'Z780516898', '1-phenyl-N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}-1H-imidazole-5-carboxamide', None]	352.151096	2.24158	positive	enamdisc	pluskal_enamine_5010_L7_id
RXGMJTXHBGOTNE-UHFFFAOYSA-N	RXGMJTXHBGOTNE	COC1CCN(S(=O)(=O)c2c(F)cc(C(=O)O)cc2)CC1	COC1CCN(S(=O)(=O)c2c(F)cc(C(=O)O)cc2)CC1	AKOS017731852	['AKOS017731852', 'Z1313466645', '3-Fluoro-4-(4-methoxypiperidin-1-yl)sulfonylbenzoic acid', '3-fluoro-4-[(4-methoxypiperidin-1-yl)sulfonyl]benzoic acid', 'AKOS017731852', '3-fluoro-4-[(4-methoxypiperidin-1-yl)sulfonyl]benzoic acid', None]	317.073322	1.1606800000000002	negative	enamdisc	pluskal_enamine_5010_L7_id
LXYMLFGZVRLSFG-UHFFFAOYSA-N	LXYMLFGZVRLSFG	CN(C)c1noc(Cn2nc(C(F)(F)F)c3c2CCOC3)n1	CN(C)c1noc(Cn2nc(C(F)(F)F)c3c2CCOC3)n1	Z2992283546	['Z2992283546', 'N,N-dimethyl-5-{[3-(trifluoromethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-1-yl]methyl}-1,2,4-oxadiazol-3-amine', 'Z2992283546', 'N,N-dimethyl-5-{[3-(trifluoromethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-1-yl]methyl}-1,2,4-oxadiazol-3-amine', None]	317.109959	0.87245	missing	enamdisc	pluskal_enamine_5010_L8_id
BUUJPPCXQZRQGS-UHFFFAOYSA-N	BUUJPPCXQZRQGS	CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1	CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1	AKOS033045692	['AKOS033045692', 'Z1099562510', '2-[(2-ethoxyphenyl)formamido]-N-(3-phenylcyclobutyl)acetamide', 'AKOS033045692', '2-[(2-ethoxyphenyl)formamido]-N-(3-phenylcyclobutyl)acetamide', None]	352.178693	2.305669999999999	positive	enamdisc	pluskal_enamine_5010_L8_id
VUTTYFZXLOHECY-UHFFFAOYSA-N	VUTTYFZXLOHECY	O=C(NS(=O)(=O)C1CCC1)c1cnc(C2CC2)s1	O=C(NS(=O)(=O)C1CCC1)c1cnc(C2CC2)s1	AKOS033651636	['AKOS033651636', 'Z1895984827', 'N-(cyclobutanesulfonyl)-2-cyclopropyl-1,3-thiazole-5-carboxamide', 'AKOS033651636', 'N-(cyclobutanesulfonyl)-2-cyclopropyl-1,3-thiazole-5-carboxamide', None]	286.044584	1.52318	both	enamdisc	pluskal_enamine_5010_L8_id
MGXMIRFVCCXCAH-UEWDXFNNSA-N	MGXMIRFVCCXCAH	O=C(O)C1CCCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1	O=C(O)[C@H]1CCCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1	AKOS025471994	['AKOS025471994', 'Z1443731712', '(3S)-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidine-3-carboxylic acid', 'AKOS025471994', '(3S)-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidine-3-carboxylic acid', None]	329.123878	2.9910900000000016	both	enamdisc	pluskal_enamine_5010_L8_id
CNDIPCUTZKHJJQ-UHFFFAOYSA-N	CNDIPCUTZKHJJQ	COC(C)C(=O)N1CCc2c(C1)c(N(C)C)ncc2Br	COC(C)C(=O)N1CCc2c(C1)c(N(C)C)ncc2Br	Z3091706204	['Z3091706204', '1-[5-bromo-8-(dimethylamino)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-2-methoxypropan-1-one', 'Z3091706204', '1-[5-bromo-8-(dimethylamino)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-2-methoxypropan-1-one', None]	341.073889	1.3396700000000004	positive	enamdisc	pluskal_enamine_5010_L8_id
RVVYDANLDDXJAO-UHFFFAOYSA-N	RVVYDANLDDXJAO	COC(=O)c1nc(N(C)CC2CCCC2O)ccc1	COC(=O)c1nc(N(C)CC2CCCC2O)ccc1	Z1570930696	['Z1570930696', 'methyl 6-{[(2-hydroxycyclopentyl)methyl](methyl)amino}pyridine-2-carboxylate', 'Z1570930696', 'methyl 6-{[(2-hydroxycyclopentyl)methyl](methyl)amino}pyridine-2-carboxylate', None]	264.147393	1.030079999999999	positive	enamdisc	pluskal_enamine_5010_L8_id
QMYCIKUYRJUGDQ-UHFFFAOYSA-N	QMYCIKUYRJUGDQ	O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2cc(Cl)ccc2)CC1	O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2cc(Cl)ccc2)CC1	3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one	['3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one']	383.140055	2.5612700000000004	positive	enamdisc	pluskal_enamine_5010_L8_id
GFABRPXZLCHHTB-UHFFFAOYSA-N	GFABRPXZLCHHTB	Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1	Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1	Z1739151906	['Z1739151906', '4-(3-fluoro-5-methylbenzenesulfonyl)morpholine-3-carboxylic acid', 'Z1739151906', '4-(3-fluoro-5-methylbenzenesulfonyl)morpholine-3-carboxylic acid', None]	303.057672	0.4454999999999999	negative	enamdisc	pluskal_enamine_5010_L8_id
NRDOOBFEMLTIIZ-UHFFFAOYSA-N	NRDOOBFEMLTIIZ	CNC(=O)c1cc(C)c(NC(=O)C(N)Cc2cccs2)cc1	CNC(=O)c1cc(C)c(NC(=O)C(N)Cc2cccs2)cc1	4-[2-amino-3-(thiophen-2-yl)propanamido]-N,3-dimethylbenzamide	['4-[2-amino-3-(thiophen-2-yl)propanamido]-N,3-dimethylbenzamide']	317.119798	1.37988	positive	enamdisc	pluskal_enamine_5010_L9_id
QHFNQBWNCFEODV-UHFFFAOYSA-N	QHFNQBWNCFEODV	CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1	CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1	AKOS033030352	['AKOS033030352', 'Z1085671552', 'N-[1-(3-hydroxyphenyl)ethyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide', 'AKOS033030352', 'N-[1-(3-hydroxyphenyl)ethyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide', None]	352.178693	2.2312699999999994	both	enamdisc	pluskal_enamine_5010_L9_id
CIVFVHLGNNYCNO-UHFFFAOYSA-N	CIVFVHLGNNYCNO	O=C(NCc1cc(Cl)ccc1)NCc1cc(-n2ccnc2)ncc1	O=C(NCc1cc(Cl)ccc1)NCc1cc(-n2ccnc2)ncc1	AKOS034756472	['AKOS034756472', '3-[(3-chlorophenyl)methyl]-1-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}urea', 'AKOS034756472', '3-[(3-chlorophenyl)methyl]-1-{[2-(1H-imidazol-1-yl)pyridin-4-yl]methyl}urea', None]	341.104338	2.6206700000000005	both	enamdisc	pluskal_enamine_5010_L9_id
FMURXRPPQHFSAQ-UHFFFAOYSA-N	FMURXRPPQHFSAQ	CN(CCCC(=O)O)C(=O)COc1c(Cl)cc(F)cc1	CN(CCCC(=O)O)C(=O)COc1c(Cl)cc(F)cc1	AKOS008986970	['AKOS008986970', 'Z85914260', '4-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]butanoic acid', '4-[2-(2-chloro-4-fluorophenoxy)-N-methylacetamido]butanoic acid', 'AKOS008986970', '4-[2-(2-chloro-4-fluorophenoxy)-N-methylacetamido]butanoic acid', None]	303.067364	1.7186899999999998	both	enamdisc	pluskal_enamine_5010_L9_id
KEXVJRXSAQLRQT-UHFFFAOYSA-N	KEXVJRXSAQLRQT	CN(C)C(=O)C1CCCN1C(=O)Cc1nc(C(F)(F)F)ccc1	CN(C)C(=O)C1CCCN1C(=O)Cc1nc(C(F)(F)F)ccc1	AKOS034087750	['AKOS034087750', 'Z2946776956', 'N,N-dimethyl-1-[2-[6-(trifluoromethyl)pyridin-2-yl]acetyl]pyrrolidine-2-carboxamide', 'N,N-dimethyl-1-{2-[6-(trifluoromethyl)pyridin-2-yl]acetyl}pyrrolidine-2-carboxamide', 'AKOS034087750', 'N,N-dimethyl-1-{2-[6-(trifluoromethyl)pyridin-2-yl]acetyl}pyrrolidine-2-carboxamide', None]	329.135111	1.6126799999999997	positive	enamdisc	pluskal_enamine_5010_L9_id
IZCVLTBRAGGYAB-UHFFFAOYSA-N	IZCVLTBRAGGYAB	Cc1nc2c(ccc(C(=O)NC(C)C3CCCCO3)c2)n1Cc1cscc1	Cc1nc2c(ccc(C(=O)NC(C)C3CCCCO3)c2)n1Cc1cscc1	2-methyl-N-[1-(oxan-2-yl)ethyl]-1-[(thiophen-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide	['2-methyl-N-[1-(oxan-2-yl)ethyl]-1-[(thiophen-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide']	383.166748	3.5493700000000024	positive	enamdisc	pluskal_enamine_5010_L9_id
LDTOPIDXJPNNFW-UHFFFAOYSA-N	LDTOPIDXJPNNFW	Cc1nc(CC2CCN(C(=O)NC3CC3)CC2)no1	Cc1nc(CC2CCN(C(=O)NC3CC3)CC2)no1	Z2898593391	['Z2898593391', 'N-cyclopropyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide', 'Z2898593391', 'N-cyclopropyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide', None]	264.158626	1.3951000000000002	positive	enamdisc	pluskal_enamine_5010_L9_id
JQASJTBQDSDIQT-UHFFFAOYSA-N	JQASJTBQDSDIQT	O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)no2)C1	O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)no2)C1	AKOS012305994	['AKOS012305994', 'Z1078655108', '1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid', 'AKOS012305994', '1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid', None]	286.095357	1.4535699999999998	both	enamdisc	pluskal_enamine_5010_L9_id
SDVUFWNJFLXTIA-UHFFFAOYSA-N	SDVUFWNJFLXTIA	CC1(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1	CC1(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1	Z1500970362	['Z1500970362', '5-(4-fluorophenyl)-N-(4-methyloxan-4-yl)furan-2-carboxamide', 'Z1500970362', '5-(4-fluorophenyl)-N-(4-methyloxan-4-yl)furan-2-carboxamide', None]	303.127072	2.949870000000001	positive	enamdisc	pluskal_enamine_5010_L10_id
HPJZSQOSIXMMCF-UHFFFAOYSA-N	HPJZSQOSIXMMCF	O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1	O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1	Z1838664892	['Z1838664892', 'N-[4-(azepane-1-carbonyl)phenyl]-1-(oxolan-3-yl)-1H-1,2,3-triazole-4-carboxamide', 'Z1838664892', 'N-[4-(azepane-1-carbonyl)phenyl]-1-(oxolan-3-yl)-1H-1,2,3-triazole-4-carboxamide', None]	383.19574	2.01797	both	enamdisc	pluskal_enamine_5010_L10_id
GOEYWHLYWXFCFR-UHFFFAOYSA-N	GOEYWHLYWXFCFR	CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1	CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1	Z2004648040	['Z2004648040', '3-methanesulfonyl-1-[1-(thiophen-2-yl)cyclohexanecarbonyl]pyrrolidine', 'Z2004648040', '3-methanesulfonyl-1-[1-(thiophen-2-yl)cyclohexanecarbonyl]pyrrolidine', None]	341.111936	2.5407900000000003	positive	enamdisc	pluskal_enamine_5010_L10_id
AHRMOESDDSMHBE-UHFFFAOYSA-N	AHRMOESDDSMHBE	CCC1CN(C(=O)c2nc(OC)cc(OC)n2)c2ccccc2O1	CCC1CN(C(=O)c2nc(OC)cc(OC)n2)c2ccccc2O1	AKOS034077454	['AKOS034077454', 'Z2906214025', '(4,6-Dimethoxypyrimidin-2-yl)-(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone', '4-(4,6-dimethoxypyrimidine-2-carbonyl)-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine', 'AKOS034077454', '4-(4,6-dimethoxypyrimidine-2-carbonyl)-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine', None]	329.137556	0.4890499999999997	positive	enamdisc	pluskal_enamine_5010_L10_id
ILKPJGXIBXQZPF-UHFFFAOYSA-N	ILKPJGXIBXQZPF	COc1cc2c(cc1CNc1n[nH]c(C)c1C#N)OCO2	COc1cc2c(cc1CNc1n[nH]c(C)c1C#N)OCO2	Z2366812104	['Z2366812104', '5-{[(6-methoxy-1,3-dioxaindan-5-yl)methyl]amino}-3-methyl-1H-pyrazole-4-carbonitrile', 'Z2366812104', '5-{[(6-methoxy-1,3-dioxaindan-5-yl)methyl]amino}-3-methyl-1H-pyrazole-4-carbonitrile', None]	286.10659	0.0072299999999998	both	enamdisc	pluskal_enamine_5010_L10_id
JPFVTZFIFMXQEP-UHFFFAOYSA-N	JPFVTZFIFMXQEP	CC(C)Cn1cc(NC(=O)C2CCNC(=O)C2)cn1	CC(C)Cn1cc(NC(=O)C2CCNC(=O)C2)cn1	Z1420550143	['Z1420550143', 'N-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxopiperidine-4-carboxamide', 'N-[1-(2-methylpropyl)-1H-pyrazol-4-yl]-2-oxopiperidine-4-carboxamide', 'Z1420550143', 'N-[1-(2-methylpropyl)-1H-pyrazol-4-yl]-2-oxopiperidine-4-carboxamide', None]	264.158626	0.6231899999999997	both	enamdisc	pluskal_enamine_5010_L10_id
LKFRVRHQGBUYEF-UHFFFAOYSA-N	LKFRVRHQGBUYEF	COc1cc2c(cc1)[nH]cc2CC(=O)N1CCCCC1c1ccnn1C	COc1cc2c(cc1)[nH]cc2CC(=O)N1CCCCC1c1ccnn1C	Z1985445906	['Z1985445906', '2-(5-methoxy-1H-indol-3-yl)-1-[2-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one', 'Z1985445906', '2-(5-methoxy-1H-indol-3-yl)-1-[2-(1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one', None]	352.189926	2.2060500000000003	both	enamdisc	pluskal_enamine_5010_L10_id
RGBFHMRAUGWZBR-UHFFFAOYSA-N	RGBFHMRAUGWZBR	Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1	Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1	Z1335066623	['Z1335066623', '3-({3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-8-azabicyclo[3.2.1]octane', 'Z1335066623', '3-({3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-8-azabicyclo[3.2.1]octane', None]	317.12949	3.222770000000001	positive	enamdisc	pluskal_enamine_5010_L10_id
FEKZKIZUNAXBLO-UHFFFAOYSA-N	FEKZKIZUNAXBLO	Cn1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1=O	Cn1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1=O	Z899967952	['Z899967952', '1-methyl-6-oxo-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide', 'Z899967952', '1-methyl-6-oxo-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide', None]	317.135111	1.98698	both	enamdisc	pluskal_enamine_5010_L11_id
QADCMDXCFHMPOW-UHFFFAOYSA-N	QADCMDXCFHMPOW	Cc1cc(NCCN2CCOC(C)(C)C2)nc(C)n1	Cc1cc(NCCN2CCOC(C)(C)C2)nc(C)n1	Z1002284024	['Z1002284024', 'N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-2,6-dimethylpyrimidin-4-amine', 'Z1002284024', 'N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-2,6-dimethylpyrimidin-4-amine', None]	264.195011	1.1261099999999995	positive	enamdisc	pluskal_enamine_5010_L11_id
LNZKMDBUHANUDN-UHFFFAOYSA-N	LNZKMDBUHANUDN	COC(=O)C(C)NC(=O)C(CN)c1ccccc1	COC(=O)C(C)NC(=O)C(CN)c1ccccc1	AKOS012174033	['AKOS012174033', 'methyl 2-(3-amino-2-phenylpropanamido)propanoate hydrochloride', 'AKOS012174033', 'methyl 2-(3-amino-2-phenylpropanamido)propanoate hydrochloride', None]	250.131742	0.3518900000000006	positive	enamdisc	pluskal_enamine_5010_L11_id
IKKHMJLRUJIZHA-UHFFFAOYSA-N	IKKHMJLRUJIZHA	Cc1ccc(-c2noc(C(C)n3ccc(C(F)(F)F)n3)n2)c(=O)n1C	Cc1ccc(-c2noc(C(C)n3ccc(C(F)(F)F)n3)n2)c(=O)n1C	Z2878722572	['Z2878722572', '1,6-dimethyl-3-(5-{1-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)-1,2-dihydropyridin-2-one', 'Z2878722572', '1,6-dimethyl-3-(5-{1-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)-1,2-dihydropyridin-2-one', None]	353.109959	2.9240600000000008	both	enamdisc	pluskal_enamine_5010_L11_id
HCPBFOUKIOORGR-UHFFFAOYSA-N	HCPBFOUKIOORGR	CC1CN(C(=O)c2c(-c3ccccc3)[nH]nc2)c2ccccc21	CC1CN(C(=O)c2c(-c3ccccc3)[nH]nc2)c2ccccc21	3-methyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)-2,3-dihydro-1H-indole	['3-methyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)-2,3-dihydro-1H-indole']	303.137162	2.970550000000001	both	enamdisc	pluskal_enamine_5010_L11_id
SUMUOXMXYBWPRO-UHFFFAOYSA-N	SUMUOXMXYBWPRO	CCc1nccn1Cc1cn(Cc2cn3cc(Cl)ccc3n2)nn1	CCc1nccn1Cc1cn(Cc2cn3cc(Cl)ccc3n2)nn1	1-({6-chloroimidazo[1,2-a]pyridin-2-yl}methyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazole	['1-({6-chloroimidazo[1,2-a]pyridin-2-yl}methyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazole']	341.115571	2.05636	both	enamdisc	pluskal_enamine_5010_L11_id
ZLIWFMSSRXFKKO-UHFFFAOYSA-N	ZLIWFMSSRXFKKO	CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1	CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1	5-{4-[2-cyclopropyl-3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1H-1,2,3-triazol-1-yl}pyridine-3-carboxylic acid	['5-{4-[2-cyclopropyl-3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1H-1,2,3-triazol-1-yl}pyridine-3-carboxylic acid']	383.19574	1.88827	both	enamdisc	pluskal_enamine_5010_L11_id
VSHFJJCZRNSNME-UHFFFAOYSA-N	VSHFJJCZRNSNME	O=C(Nc1ncnc(C(F)(F)F)c1)N1CCN(C2CCC2)CC1	O=C(Nc1ncnc(C(F)(F)F)c1)N1CCN(C2CCC2)CC1	4-cyclobutyl-N-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide	['4-cyclobutyl-N-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide']	329.146345	1.76208	both	enamdisc	pluskal_enamine_5010_L11_id
OZGJAHAGNHFMHM-UHFFFAOYSA-N	OZGJAHAGNHFMHM	CC1(C)CCC(C(=O)N2CCN(c3nc4ccccc4o3)CC2)O1	CC1(C)CCC(C(=O)N2CCN(c3nc4ccccc4o3)CC2)O1	AKOS033657059	['AKOS033657059', '2-[4-(5,5-dimethyloxolane-2-carbonyl)piperazin-1-yl]-1,3-benzoxazole', 'AKOS033657059', '2-[4-(5,5-dimethyloxolane-2-carbonyl)piperazin-1-yl]-1,3-benzoxazole', None]	329.173942	1.6249699999999998	positive	enamdisc	pluskal_enamine_5010_L12_id
WQRMMJMBPRNEFR-UHFFFAOYSA-N	WQRMMJMBPRNEFR	COc1c(F)cc(Cn2cc3C(=O)NCC(C)(C)Cc3n2)cc1	COc1c(F)cc(Cn2cc3C(=O)NCC(C)(C)Cc3n2)cc1	2-[(3-fluoro-4-methoxyphenyl)methyl]-7,7-dimethyl-2H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepin-4-one	['2-[(3-fluoro-4-methoxyphenyl)methyl]-7,7-dimethyl-2H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepin-4-one']	317.153955	1.76466	positive	enamdisc	pluskal_enamine_5010_L12_id
MKOJOEPMRPVKQM-VXGBXAGGSA-N	MKOJOEPMRPVKQM	Cc1nc(-c2ccccc2)c(C(=O)N2CC(C(=O)O)C(C(F)(F)F)C2)s1	Cc1nc(-c2ccccc2)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1	AKOS026637056	['AKOS026637056', 'Z2055631719', '(3S,4S)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid', 'AKOS026637056', '(3S,4S)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid', None]	384.075548	2.9641800000000007	both	enamdisc	pluskal_enamine_5010_L12_id
LDQHHEOGDFBVAF-UHFFFAOYSA-N	LDQHHEOGDFBVAF	Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CC2CCCOC2)c1C	Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CC2CCCOC2)c1C	AKOS033911406	['AKOS033911406', 'Z1147503263', '3,4-Dimethyl-5-[methyl(oxan-3-ylmethyl)sulfamoyl]benzoic acid', '3,4-dimethyl-5-{methyl[(oxan-3-yl)methyl]sulfamoyl}benzoic acid', 'AKOS033911406', '3,4-dimethyl-5-{methyl[(oxan-3-yl)methyl]sulfamoyl}benzoic acid', None]	341.129694	1.7766	both	enamdisc	pluskal_enamine_5010_L12_id
WUSPBSQWDPJBFJ-UHFFFAOYSA-N	WUSPBSQWDPJBFJ	CC1(Cn2cc(CNC3CCCCC3)nn2)COC1	CC1(Cn2cc(CNC3CCCCC3)nn2)COC1	Z2527343095	['Z2527343095', 'N-({1-[(3-methyloxetan-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)cyclohexanamine', 'Z2527343095', 'N-({1-[(3-methyloxetan-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)cyclohexanamine', None]	264.195011	1.68219	positive	enamdisc	pluskal_enamine_5010_L12_id
NCSYQSKPTPLLDU-UHFFFAOYSA-N	NCSYQSKPTPLLDU	O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1	O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1	N-cyclopropyl-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxamide	['N-cyclopropyl-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxamide']	286.124132	1.94918	positive	enamdisc	pluskal_enamine_5010_L12_id
LZXBMOCASFSQRR-UHFFFAOYSA-N	LZXBMOCASFSQRR	Fc1ccc(-c2csc3ncnc(NCCCn4ccnc4)c23)cc1	Fc1ccc(-c2csc3ncnc(NCCCn4ccnc4)c23)cc1	5-(4-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine	['5-(4-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine']	353.111045	3.0070500000000013	positive	enamdisc	pluskal_enamine_5010_L12_id
RDGOKROMHIORRT-WDEREUQCSA-N	RDGOKROMHIORRT	Cc1ccc(CN(C)C(=O)c2n[nH]c3c2CC(C)OC3C)o1	Cc1ccc(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)o1	rac-(5R,7S)-N,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide	['rac-(5R,7S)-N,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxamide']	303.158292	2.33197	missing	enamdisc	pluskal_enamine_5010_L12_id
NHECLLGDCASTOS-UHFFFAOYSA-N	NHECLLGDCASTOS	O=C1CCCN1CCN1CCN(C(=O)c2c(F)cc(Cl)cc2)CC1	O=C1CCCN1CCN1CCN(C(=O)c2c(F)cc(Cl)cc2)CC1	Z1051719616	['Z1051719616', '1-{2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]ethyl}pyrrolidin-2-one', 'Z1051719616', '1-{2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]ethyl}pyrrolidin-2-one', None]	353.130633	1.80459	positive	enamdisc	pluskal_enamine_5010_L13_id
NWTQLLBMHHNGLB-UHFFFAOYSA-N	NWTQLLBMHHNGLB	Cc1cc(C(=O)Nc2n[nH]c(C3CCOCC3)c2)cc(C)c1F	Cc1cc(C(=O)Nc2n[nH]c(C3CCOCC3)c2)cc(C)c1F	Z1548065735	['Z1548065735', '4-fluoro-3,5-dimethyl-N-[5-(oxan-4-yl)-1H-pyrazol-3-yl]benzamide', 'Z1548065735', '4-fluoro-3,5-dimethyl-N-[5-(oxan-4-yl)-1H-pyrazol-3-yl]benzamide', None]	317.153955	2.7124900000000007	both	enamdisc	pluskal_enamine_5010_L13_id
TUKSVNOTSZXCBP-UHFFFAOYSA-N	TUKSVNOTSZXCBP	COc1c(C)c(C)c(S(=O)(=O)NC(=O)C2CCCOCC2)cc1	COc1c(C)c(C)c(S(=O)(=O)NC(=O)C2CCCOCC2)cc1	Z1903976474	['Z1903976474', 'N-(4-methoxy-2,3-dimethylbenzenesulfonyl)oxepane-4-carboxamide', 'Z1903976474', 'N-(4-methoxy-2,3-dimethylbenzenesulfonyl)oxepane-4-carboxamide', None]	341.129694	1.2537999999999996	both	enamdisc	pluskal_enamine_5010_L13_id
IJPRVXPNWQMKPT-UHFFFAOYSA-N	IJPRVXPNWQMKPT	O=S(=O)(Nc1cnc(C2CC2)nc1)c1cocc1	O=S(=O)(Nc1cnc(C2CC2)nc1)c1cocc1	Z2067463151	['Z2067463151' 'N-(2-cyclopropylpyrimidin-5-yl)furan-3-sulfonamide']	265.052112	1.20447	both	enamdisc	pluskal_enamine_5010_L13_id
ZUHNLMCQJSVOAJ-UHFFFAOYSA-N	ZUHNLMCQJSVOAJ	CCc1c2OCCC(NC(=O)N3CCNC(=O)C3)c2ccc1	CCc1c2OCCC(NC(=O)N3CCNC(=O)C3)c2ccc1	Z1019040068	['Z1019040068', 'N-(8-ethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-oxopiperazine-1-carboxamide', 'Z1019040068', 'N-(8-ethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-oxopiperazine-1-carboxamide', None]	303.158292	0.6421699999999997	both	enamdisc	pluskal_enamine_5010_L13_id
ZSSNCZXFIIKHHZ-UHFFFAOYSA-N	ZSSNCZXFIIKHHZ	Cn1nc(C2CCCOC2)cc1NC(=O)c1cnc2CCCCn12	Cn1nc(C2CCCOC2)cc1NC(=O)c1cnc2CCCCn12	N-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide	['N-[1-methyl-3-(oxan-3-yl)-1H-pyrazol-5-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxamide']	329.185175	1.55446	both	enamdisc	pluskal_enamine_5010_L13_id
IRCJAQROCWQWES-UHFFFAOYSA-N	IRCJAQROCWQWES	CN(C)c1nn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)cn1	CN(C)c1nn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)cn1	Z1995366395	['Z1995366395', 'N-{3-[3-(dimethylamino)-1H-1,2,4-triazol-1-yl]phenyl}-3-(oxan-4-yl)pyrrolidine-1-carboxamide', 'Z1995366395', 'N-{3-[3-(dimethylamino)-1H-1,2,4-triazol-1-yl]phenyl}-3-(oxan-4-yl)pyrrolidine-1-carboxamide', None]	384.227374	1.6624699999999992	both	enamdisc	pluskal_enamine_5010_L13_id
VMZSAWJOHFKHIZ-UHFFFAOYSA-N	VMZSAWJOHFKHIZ	CC1CCOCCN1C(=O)c1cc(-n2cccn2)ncc1	CC1CCOCCN1C(=O)c1cc(-n2cccn2)ncc1	AKOS033449958	['AKOS033449958', 'Z1590943554', '5-methyl-4-[2-(1H-pyrazol-1-yl)pyridine-4-carbonyl]-1,4-oxazepane', 'AKOS033449958', '5-methyl-4-[2-(1H-pyrazol-1-yl)pyridine-4-carbonyl]-1,4-oxazepane', None]	286.142976	1.27358	positive	enamdisc	pluskal_enamine_5010_L13_id
ZKNKXGYELWYPTI-UHFFFAOYSA-N	ZKNKXGYELWYPTI	C#CCCCCC(=O)N(C)CC1CCc2nc(C(F)(F)F)cn2C1	C#CCCCCC(=O)N(C)CC1CCc2nc(C(F)(F)F)cn2C1	AKOS033581034	['AKOS033581034', 'Z1757155350', 'N-methyl-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]hept-6-ynamide', 'N-methyl-N-{[2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-yl]methyl}hept-6-ynamide', 'AKOS033581034', 'N-methyl-N-{[2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-yl]methyl}hept-6-ynamide', None]	341.171497	3.0068800000000016	positive	enamdisc	pluskal_enamine_5010_L14_id
UHLAMZULUUIDQV-UHFFFAOYSA-N	UHLAMZULUUIDQV	Cc1nn2CC(NC(=O)COc3ccccc3)CCc2n1	Cc1nn2CC(NC(=O)COc3ccccc3)CCc2n1	AKOS033007301	['AKOS033007301', 'Z1048761042', 'N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-2-phenoxyacetamide', 'AKOS033007301', 'N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-2-phenoxyacetamide', None]	286.142976	0.5246900000000003	both	enamdisc	pluskal_enamine_5010_L14_id
XALWDKXGAKLEOZ-UHFFFAOYSA-N	XALWDKXGAKLEOZ	COc1cccc2c1CN(C(=O)C(C)n1ccc(C(F)(F)F)n1)CC2	COc1cccc2c1CN(C(=O)C(C)n1ccc(C(F)(F)F)n1)CC2	Z2778479578	['Z2778479578', '1-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-one', 'Z2778479578', '1-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-one', None]	353.135111	2.429860000000001	positive	enamdisc	pluskal_enamine_5010_L14_id
JUDDCQDQYBBCJK-UHFFFAOYSA-N	JUDDCQDQYBBCJK	O=S(=O)(Nc1cn(CC2CCCO2)nc1)c1cc(Br)ccc1	O=S(=O)(Nc1cn(CC2CCCO2)nc1)c1cc(Br)ccc1	Z738279728	['Z738279728', '3-bromo-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}benzene-1-sulfonamide', 'Z738279728', '3-bromo-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}benzene-1-sulfonamide', None]	385.009574	2.13678	both	enamdisc	pluskal_enamine_5010_L14_id
CNNNHWQYQIAHFF-UHFFFAOYSA-N	CNNNHWQYQIAHFF	CN1CCN(C(=O)NC2CCC(O)CC2)Cc2ccccc21	CN1CCN(C(=O)NC2CCC(O)CC2)Cc2ccccc21	Z1507423361	['Z1507423361', 'N-(4-hydroxycyclohexyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide', '1-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxamide', 'Z1507423361', '1-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxamide', None]	303.194677	1.5161799999999996	positive	enamdisc	pluskal_enamine_5010_L14_id
LNFMQFXQQYPRBH-UHFFFAOYSA-N	LNFMQFXQQYPRBH	Cc1cc(C(=O)N2CCC3(CNC(=O)C3)C2)ns1	Cc1cc(C(=O)N2CCC3(CNC(=O)C3)C2)ns1	Z1919906825	['Z1919906825', '7-(5-methyl-1,2-thiazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one', 'Z1919906825', '7-(5-methyl-1,2-thiazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one', None]	265.088498	0.6942999999999997	positive	enamdisc	pluskal_enamine_5010_L14_id
KYBJDFPEJJTRON-UHFFFAOYSA-N	KYBJDFPEJJTRON	NC(=O)N1CCCC(C(=O)N2CCCC(c3ccccc3)CC2)C1	NC(=O)N1CCCC(C(=O)N2CCCC(c3ccccc3)CC2)C1	AKOS033020363	['AKOS033020363', 'Z1070062648', '3-(4-phenylazepane-1-carbonyl)piperidine-1-carboxamide', 'AKOS033020363', '3-(4-phenylazepane-1-carbonyl)piperidine-1-carboxamide', None]	329.210327	2.5186900000000003	positive	enamdisc	pluskal_enamine_5010_L14_id
AVGYWMWEBBJYGT-UHFFFAOYSA-N	AVGYWMWEBBJYGT	O=C(CC1CCCC(=O)N1)NCc1nnc(C2CC2)n1C1CC1	O=C(CC1CCCC(=O)N1)NCc1nnc(C2CC2)n1C1CC1	Z2165062631	['Z2165062631', 'N-[(4,5-dicyclopropyl-4H-1,2,4-triazol-3-yl)methyl]-2-(6-oxopiperidin-2-yl)acetamide', 'Z2165062631', 'N-[(4,5-dicyclopropyl-4H-1,2,4-triazol-3-yl)methyl]-2-(6-oxopiperidin-2-yl)acetamide', None]	317.185175	1.0559799999999993	both	enamdisc	pluskal_enamine_5010_L14_id
GQUMEEPPDYFBRF-UHFFFAOYSA-N	GQUMEEPPDYFBRF	O=C(Cc1csc(-c2cc3c(cc2)OCO3)n1)N1CCC(N2CCCC2)C1	O=C(Cc1csc(-c2cc3c(cc2)OCO3)n1)N1CCC(N2CCCC2)C1	AKOS033008440	"['AKOS033008440', 'Z1050892944', ""2-[2-(1,3-dioxaindan-5-yl)-1,3-thiazol-4-yl]-1-{[1,3'-bipyrrolidin]-1'-yl}ethan-1-one"", 'AKOS033008440', ""2-[2-(1,3-dioxaindan-5-yl)-1,3-thiazol-4-yl]-1-{[1,3'-bipyrrolidin]-1'-yl}ethan-1-one"", None]"	385.146013	1.4184499999999998	positive	enamdisc	pluskal_enamine_5010_L15_id
FZVXQKLUWGTKPR-UHFFFAOYSA-N	FZVXQKLUWGTKPR	O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1	O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1	Z407459964	['Z407459964', 'N-cyclopropyl-3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanamide', 'Z407459964', 'N-cyclopropyl-3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanamide', None]	265.102668	1.5547799999999998	both	enamdisc	pluskal_enamine_5010_L15_id
ZSDYGNONGQXYSE-UHFFFAOYSA-N	ZSDYGNONGQXYSE	Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1	Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1	AKOS033876331	['AKOS033876331', 'Z236621702', '[1-(1-Methylpyrrole-2-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone', '1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine', 'AKOS033876331', '1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine', None]	303.194677	1.83509	positive	enamdisc	pluskal_enamine_5010_L15_id
HKQPLCDEVHJBON-UHFFFAOYSA-N	HKQPLCDEVHJBON	COc1ccccc1C1CCCN1C(=O)CC1(O)CCCCC1	COc1ccccc1C1CCCN1C(=O)CC1(O)CCCCC1	AKOS033249156	['AKOS033249156', 'Z1314292293', '2-(1-hydroxycyclohexyl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one', 'AKOS033249156', '2-(1-hydroxycyclohexyl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one', None]	317.199094	2.926880000000001	positive	enamdisc	pluskal_enamine_5010_L15_id
YVLQGKVLXYQXFR-UHFFFAOYSA-N	YVLQGKVLXYQXFR	CCCC(=O)N1CCCC(C(=O)N2CCCC2c2ccncc2)C1	CCCC(=O)N1CCCC(C(=O)N2CCCC2c2ccncc2)C1	AKOS034546377	['AKOS034546377', 'Z734276942', '1-[3-(2-Pyridin-4-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one', '1-{3-[2-(pyridin-4-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}butan-1-one', 'AKOS034546377', '1-{3-[2-(pyridin-4-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}butan-1-one', None]	329.210327	2.729090000000001	positive	enamdisc	pluskal_enamine_5010_L15_id
JUZIRHKMFFDSBC-UHFFFAOYSA-N	JUZIRHKMFFDSBC	CCOC1CCCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)C1	CCOC1CCCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)C1	AKOS034088403	['AKOS034088403', '3-[2-(3-ethoxypiperidin-1-yl)-2-oxoethyl]-6-phenyl-3,4-dihydropyrimidin-4-one', 'AKOS034088403', '3-[2-(3-ethoxypiperidin-1-yl)-2-oxoethyl]-6-phenyl-3,4-dihydropyrimidin-4-one', None]	341.173942	2.45767	positive	enamdisc	pluskal_enamine_5010_L15_id
YSIKYQQSSZOXTP-UHFFFAOYSA-N	YSIKYQQSSZOXTP	Cc1c(C#N)ccc(C(=O)N2CC3OCCN(C)C3C2)n1	Cc1c(C#N)ccc(C(=O)N2CC3OCCN(C)C3C2)n1	Z1421600982	['Z1421600982', '2-methyl-6-{4-methyl-octahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl}pyridine-3-carbonitrile', 'Z1421600982', '2-methyl-6-{4-methyl-octahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl}pyridine-3-carbonitrile', None]	286.142976	0.2525699999999997	positive	enamdisc	pluskal_enamine_5010_L15_id
VKRNAEWRNJGAGJ-UHFFFAOYSA-N	VKRNAEWRNJGAGJ	COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1	COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1	AKOS032971954	['AKOS032971954', 'Z1001578946', 'N1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzene-1,3-dicarboxamide', 'AKOS032971954', 'N1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzene-1,3-dicarboxamide', None]	353.137556	0.3769599999999998	both	enamdisc	pluskal_enamine_5010_L15_id
QYYJSDXZRBUBEA-UHFFFAOYSA-N	QYYJSDXZRBUBEA	Cc1cc(NC(=O)NC2CCN(CC3CCOC3)CC2)ccc1	Cc1cc(NC(=O)NC2CCN(CC3CCOC3)CC2)ccc1	AKOS033182212	['AKOS033182212', 'Z1232965620', '1-(3-Methylphenyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea', '3-(3-methylphenyl)-1-{1-[(oxolan-3-yl)methyl]piperidin-4-yl}urea', 'AKOS033182212', '3-(3-methylphenyl)-1-{1-[(oxolan-3-yl)methyl]piperidin-4-yl}urea', None]	317.210327	2.1821	both	enamdisc	pluskal_enamine_5010_L16_id
VYZJNLPKFABGBB-UHFFFAOYSA-N	VYZJNLPKFABGBB	Cc1c(OC2CCN(Cc3nnc(C(C)C)n3C)CC2)nccc1	Cc1c(OC2CCN(Cc3nnc(C(C)C)n3C)CC2)nccc1	Z2169314532	['Z2169314532', '3-methyl-2-[(1-{[4-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-yl)oxy]pyridine', 'Z2169314532', '3-methyl-2-[(1-{[4-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-yl)oxy]pyridine', None]	329.22156	2.05878	positive	enamdisc	pluskal_enamine_5010_L16_id
VTCAMYMAFYBYQX-UHFFFAOYSA-N	VTCAMYMAFYBYQX	CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2c(C)occ2)CC1	CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2c(C)occ2)CC1	AKOS033021034	['AKOS033021034', 'Z1070679984', 'N-(1-{[(2-ethoxyphenyl)carbamoyl]methyl}piperidin-4-yl)-2-methylfuran-3-carboxamide', 'AKOS033021034', 'N-(1-{[(2-ethoxyphenyl)carbamoyl]methyl}piperidin-4-yl)-2-methylfuran-3-carboxamide', None]	385.200156	1.86718	both	enamdisc	pluskal_enamine_5010_L16_id
BZGUKPQRAPSIJN-UHFFFAOYSA-N	BZGUKPQRAPSIJN	Cc1c2CCN(C(=O)C3CCC4(CC3)NC(=O)NC4=O)Cc2ccc1	Cc1c2CCN(C(=O)C3CCC4(CC3)NC(=O)NC4=O)Cc2ccc1	Z1165761977	['Z1165761977', '8-(5-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,3-diazaspiro[4.5]decane-2,4-dione', 'Z1165761977', '8-(5-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,3-diazaspiro[4.5]decane-2,4-dione', None]	341.173942	1.4839899999999997	positive	enamdisc	pluskal_enamine_5010_L16_id
URUBBEYQODDOGQ-UHFFFAOYSA-N	URUBBEYQODDOGQ	Cc1cc2nnc(NC(=O)c3c(Cl)ccc(F)c3)n2cc1	Cc1cc2nnc(NC(=O)c3c(Cl)ccc(F)c3)n2cc1	AKOS033806901	['AKOS033806901', 'Z2222913701', '2-chloro-5-fluoro-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide', '2-chloro-5-fluoro-N-{7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide', 'AKOS033806901', '2-chloro-5-fluoro-N-{7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide', None]	304.052717	2.37828	both	enamdisc	pluskal_enamine_5010_L16_id
RPUARKIVBLHZJR-UHFFFAOYSA-N	RPUARKIVBLHZJR	Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O	Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O	Z1987952976	['Z1987952976', '3-[2-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-2-ol', 'Z1987952976', '3-[2-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridin-2-ol', None]	286.142976	2.26627	both	enamdisc	pluskal_enamine_5010_L16_id
QZIZMNNUMXCPSV-UHFFFAOYSA-N	QZIZMNNUMXCPSV	Cc1c(NC(=O)C(C)c2cccc(C#N)c2)cncc1	Cc1c(NC(=O)C(C)c2cccc(C#N)c2)cncc1	BDBM496784	['BDBM496784', 'TRY-UNI-714a760b-22', 'Z2186659954', '2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)propanamide', 'BDBM496784', '2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)propanamide', None]	265.121512	2.4591600000000007	both	enamdisc	pluskal_enamine_5010_L16_id
XWTZGTOHLQUYIO-UHFFFAOYSA-N	XWTZGTOHLQUYIO	O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1	O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1	Z2223201422	['Z2223201422', 'N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)-2-(1H-imidazol-2-yl)pyridine-4-carboxamide', 'Z2223201422', 'N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)-2-(1H-imidazol-2-yl)pyridine-4-carboxamide', None]	353.185175	1.7003699999999993	both	enamdisc	pluskal_enamine_5010_L16_id
NXQSRJKLLSFZGW-UHFFFAOYSA-N	NXQSRJKLLSFZGW	COc1ccccc1N1CCC(CNC(=O)c2cc3c(CCCC3)[nH]2)C1	COc1ccccc1N1CCC(CNC(=O)c2cc3c(CCCC3)[nH]2)C1	Z2255300854	['Z2255300854', 'N-{[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indole-2-carboxamide', 'Z2255300854', 'N-{[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indole-2-carboxamide', None]	353.210327	2.15125	both	enamdisc	pluskal_enamine_5010_L17_id
LJAWHHPPUHITFH-UHFFFAOYSA-N	LJAWHHPPUHITFH	CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1	CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1	AKOS008941662	['AKOS008941662', 'N-[[4-(phenylsulfamoyl)phenyl]methyl]acetamide', 'Z45619532', 'N-{[4-(phenylsulfamoyl)phenyl]methyl}acetamide', 'AKOS008941662', 'N-{[4-(phenylsulfamoyl)phenyl]methyl}acetamide', None]	304.088163	1.5801699999999996	both	enamdisc	pluskal_enamine_5010_L17_id
WTLGAKHMYPPKSM-UHFFFAOYSA-N	WTLGAKHMYPPKSM	OCc1cn(CCOc2c(Cl)cccc2Cl)nn1	OCc1cn(CCOc2c(Cl)cccc2Cl)nn1	AKOS011688933	['AKOS011688933', '{1-[2-(2,6-dichlorophenoxy)ethyl]-1H-1,2,3-triazol-4-yl}methanol', 'AKOS011688933', '{1-[2-(2,6-dichlorophenoxy)ethyl]-1H-1,2,3-triazol-4-yl}methanol', None]	287.022832	1.6390799999999996	positive	enamdisc	pluskal_enamine_5010_L17_id
KINWFCMSBDJAOJ-INIZCTEOSA-N	KINWFCMSBDJAOJ	CC(C)C(N)C(=O)N1CCC2(CC1)CNCc1ccccc1O2	CC(C)[C@H](N)C(=O)N1CCC2(CC1)CNCc1ccccc1O2	AKOS034820826	"['AKOS034820826', 'Z2900816088', ""(2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one"", ""(2S)-2-amino-1-{4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-1'-yl}-3-methylbutan-1-one"", 'AKOS034820826', ""(2S)-2-amino-1-{4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-1'-yl}-3-methylbutan-1-one"", None]"	317.210327	0.9959800000000012	positive	enamdisc	pluskal_enamine_5010_L17_id
YKMWVMIYKAFSGY-UHFFFAOYSA-N	YKMWVMIYKAFSGY	Cc1cc(C)cc(C2(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)c1	Cc1cc(C)cc(C2(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)c1	Z642013594	['Z642013594', '1-{4-[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]piperazin-1-yl}-2-(morpholin-4-yl)ethan-1-one', 'Z642013594', '1-{4-[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]piperazin-1-yl}-2-(morpholin-4-yl)ethan-1-one', None]	385.236542	1.173910000000001	positive	enamdisc	pluskal_enamine_5010_L17_id
PVADUOOFBVFBPA-UHFFFAOYSA-N	PVADUOOFBVFBPA	O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2	O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2	Z2111606730	['Z2111606730', '6-(4-fluorophenyl)-2-(oxan-4-yl)-3H,4H-thieno[3,2-d]pyrimidin-4-one', 'Z2111606730', '6-(4-fluorophenyl)-2-(oxan-4-yl)-3H,4H-thieno[3,2-d]pyrimidin-4-one', None]	330.083827	3.721440000000002	both	enamdisc	pluskal_enamine_5010_L17_id
HKMWINBOLFNBIJ-UHFFFAOYSA-N	HKMWINBOLFNBIJ	O=C(NCCNC(=O)N1CCCC1Cc1ccccc1)c1ccco1	O=C(NCCNC(=O)N1CCCC1Cc1ccccc1)c1ccco1	Z495996786	['Z495996786', '2-benzyl-N-{2-[(furan-2-yl)formamido]ethyl}pyrrolidine-1-carboxamide', 'Z495996786', '2-benzyl-N-{2-[(furan-2-yl)formamido]ethyl}pyrrolidine-1-carboxamide', None]	341.173942	2.31668	both	enamdisc	pluskal_enamine_5010_L17_id
YOGBNKZCKXZYOC-SNVBAGLBSA-N	YOGBNKZCKXZYOC	CC1(C)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)O)C1	CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1	Z2670227349	['Z2670227349', '(2R)-2-[(3,3-dimethylcyclobutyl)formamido]-3-(1H-imidazol-4-yl)propanoic acid', 'Z2670227349', '(2R)-2-[(3,3-dimethylcyclobutyl)formamido]-3-(1H-imidazol-4-yl)propanoic acid', None]	265.142641	0.9030899999999996	both	enamdisc	pluskal_enamine_5010_L17_id
IOZBZRIVKXONLM-UHFFFAOYSA-N	IOZBZRIVKXONLM	COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1	COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1	AKOS033715671	['AKOS033715671', '4-[(5-methoxypyridine-3-sulfonamido)methyl]oxane-4-carboxylic acid', 'AKOS033715671', '4-[(5-methoxypyridine-3-sulfonamido)methyl]oxane-4-carboxylic acid', None]	330.088557	-0.3205199999999992	both	enamdisc	pluskal_enamine_5010_L18_id
UZZNCYDFKSMUFA-UHFFFAOYSA-N	UZZNCYDFKSMUFA	O=C(NCc1ccc(Br)s1)NCC1CCCO1	O=C(NCc1ccc(Br)s1)NCC1CCCO1	Z432455954	['Z432455954', '1-[(5-Bromothiophen-2-yl)methyl]-3-(oxolan-2-ylmethyl)urea', '3-[(5-bromothiophen-2-yl)methyl]-1-[(oxolan-2-yl)methyl]urea', 'Z432455954', '3-[(5-bromothiophen-2-yl)methyl]-1-[(oxolan-2-yl)methyl]urea', None]	318.003761	2.4340900000000003	both	enamdisc	pluskal_enamine_5010_L18_id
VWXRPZNKDNXRQB-UHFFFAOYSA-N	VWXRPZNKDNXRQB	Cc1c(NC(=O)C(C)Oc2ccc(F)cc2)c(=O)n(C)cc1	Cc1c(NC(=O)C(C)Oc2ccc(F)cc2)c(=O)n(C)cc1	Z1411356756	['Z1411356756', 'N-(1,4-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-2-(4-fluorophenoxy)propanamide', 'Z1411356756', 'N-(1,4-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-2-(4-fluorophenoxy)propanamide', None]	304.122321	2.2409800000000004	positive	enamdisc	pluskal_enamine_5010_L18_id
ZSOAWOGHUIBOGZ-UHFFFAOYSA-N	ZSOAWOGHUIBOGZ	O=C(NCc1ccccc1N1CCCC1)N1CCN(C(=O)N2CCCC2)CC1	O=C(NCc1ccccc1N1CCCC1)N1CCN(C(=O)N2CCCC2)CC1	Z814342000	['Z814342000', 'N-{[2-(pyrrolidin-1-yl)phenyl]methyl}-4-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide', 'Z814342000', 'N-{[2-(pyrrolidin-1-yl)phenyl]methyl}-4-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide', None]	385.247775	1.89448	positive	enamdisc	pluskal_enamine_5010_L18_id
CKGUWOCYXHWWLG-UHFFFAOYSA-N	CKGUWOCYXHWWLG	NC(=O)C1(CNc2nc3cc(Cl)c(Cl)cc3nc2)CCOCC1	NC(=O)C1(CNc2nc3cc(Cl)c(Cl)cc3nc2)CCOCC1	AKOS033494799	['AKOS033494799', 'Z1642811242', '4-{[(6,7-dichloroquinoxalin-2-yl)amino]methyl}oxane-4-carboxamide', 'AKOS033494799', '4-{[(6,7-dichloroquinoxalin-2-yl)amino]methyl}oxane-4-carboxamide', None]	354.065031	1.82157	both	enamdisc	pluskal_enamine_5010_L18_id
RTKWUJADTLUAPX-UHFFFAOYSA-N	RTKWUJADTLUAPX	CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2	CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2	Z1650108379	['Z1650108379', '4-(3-methyladamantane-1-carbonyl)piperazine-1-sulfonamide', 'Z1650108379', '4-(3-methyladamantane-1-carbonyl)piperazine-1-sulfonamide', None]	341.177313	0.9406000000000008	both	enamdisc	pluskal_enamine_5010_L18_id
KNQLSUOMNGGBHQ-UHFFFAOYSA-N	KNQLSUOMNGGBHQ	CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C	CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C	AKOS015335477	['AKOS015335477', 'Z1269752523', '4-{[3-(hydroxymethyl)azetidin-1-yl]sulfonyl}-N,1-dimethyl-1H-pyrrole-2-carboxamide', 'AKOS015335477', '4-{[3-(hydroxymethyl)azetidin-1-yl]sulfonyl}-N,1-dimethyl-1H-pyrrole-2-carboxamide', None]	287.093977	-1.1652199999999986	both	enamdisc	pluskal_enamine_5010_L18_id
DMIPIDGQHADTCA-UHFFFAOYSA-N	DMIPIDGQHADTCA	CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1	CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1	Z1633374934	['Z1633374934', '4-(2-ethyloxane-4-amido)-1H-pyrrole-2-carboxamide', 'Z1633374934', '4-(2-ethyloxane-4-amido)-1H-pyrrole-2-carboxamide', None]	265.142641	0.8219799999999999	both	enamdisc	pluskal_enamine_5010_L18_id
VELXWQVKLUYRBG-UHFFFAOYSA-N	VELXWQVKLUYRBG	O=C(NCc1cc2ccccc2s1)NC1CCCC(O)C1	O=C(NCc1cc2ccccc2s1)NC1CCCC(O)C1	Z840844268	['Z840844268', '3-[(1-benzothiophen-2-yl)methyl]-1-(3-hydroxycyclohexyl)urea', 'Z840844268', '3-[(1-benzothiophen-2-yl)methyl]-1-(3-hydroxycyclohexyl)urea', None]	304.124549	2.5208700000000004	both	enamdisc	pluskal_enamine_5010_L19_id
BNWNIRHWAHQYKC-UHFFFAOYSA-N	BNWNIRHWAHQYKC	Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1	Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1	AKOS033530096	['AKOS033530096', 'Z1675263010', 'N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-1-[(3-methyloxetan-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', 'AKOS033530096', 'N-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-1-[(3-methyloxetan-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide', None]	354.155272	-0.0579400000000001	both	enamdisc	pluskal_enamine_5010_L19_id
CTMPSVNHHPIJHJ-UHFFFAOYSA-N	CTMPSVNHHPIJHJ	CNCc1c(C)cc(C(=O)Nc2c(C(=O)NC3CC3)[nH]nc2)cc1C	CNCc1c(C)cc(C(=O)Nc2c(C(=O)NC3CC3)[nH]nc2)cc1C	Z3521597723	['Z3521597723', 'N-cyclopropyl-4-{3,5-dimethyl-4-[(methylamino)methyl]benzamido}-1H-pyrazole-3-carboxamide', 'Z3521597723', 'N-cyclopropyl-4-{3,5-dimethyl-4-[(methylamino)methyl]benzamido}-1H-pyrazole-3-carboxamide', None]	341.185175	1.2362799999999998	both	enamdisc	pluskal_enamine_5010_L19_id
QJPCLIAAPIUMQU-UHFFFAOYSA-N	QJPCLIAAPIUMQU	Cn1ccc(CNC(=O)c2nn(C)c(C(F)(F)F)c2)n1	Cn1ccc(CNC(=O)c2nn(C)c(C(F)(F)F)c2)n1	AKOS003748410	['AKOS003748410', 'Z2735023050', '1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide', '1-methyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide', 'AKOS003748410', '1-methyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide', None]	287.099395	0.9382699999999996	positive	enamdisc	pluskal_enamine_5010_L19_id
MVQQQRSFHYQGEP-UHFFFAOYSA-N	MVQQQRSFHYQGEP	CC1(NC(=O)c2csc(-c3ccc(Br)s3)n2)CCOCC1	CC1(NC(=O)c2csc(-c3ccc(Br)s3)n2)CCOCC1	Z1500971206	['Z1500971206', '2-(5-bromothiophen-2-yl)-N-(4-methyloxan-4-yl)-1,3-thiazole-4-carboxamide', 'Z1500971206', '2-(5-bromothiophen-2-yl)-N-(4-methyloxan-4-yl)-1,3-thiazole-4-carboxamide', None]	385.975832	3.4982700000000024	positive	enamdisc	pluskal_enamine_5010_L19_id
ULCYQXLWNWYORN-SECBINFHSA-N	ULCYQXLWNWYORN	O=C1CCCC(C(=O)Nc2c(OC(F)F)cc(Cl)cc2)N1	O=C1CCC[C@H](C(=O)Nc2c(OC(F)F)cc(Cl)cc2)N1	Z1997393834	['Z1997393834', '(2R)-N-[4-chloro-2-(difluoromethoxy)phenyl]-6-oxopiperidine-2-carboxamide', 'Z1997393834', '(2R)-N-[4-chloro-2-(difluoromethoxy)phenyl]-6-oxopiperidine-2-carboxamide', None]	318.058276	1.70558	both	enamdisc	pluskal_enamine_5010_L19_id
AYFAECXGLXYKCE-UHFFFAOYSA-N	AYFAECXGLXYKCE	CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O	CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O	Z2482973381	['Z2482973381', '3-{[methyl(2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl}thiophene-2-carboxylic acid', 'Z2482973381', '3-{[methyl(2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl}thiophene-2-carboxylic acid', None]	330.103813	2.19357	both	enamdisc	pluskal_enamine_5010_L19_id
UDOJYWRNJVEMBP-DTIOYNMSSA-N	UDOJYWRNJVEMBP	Cc1nc(C2CCCCN2C(=O)C2CCCO2)no1	Cc1nc(C2CCCCN2C(=O)[C@@H]2CCCO2)no1	AKOS034797465	['AKOS034797465', '2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(2S)-oxolane-2-carbonyl]piperidine', 'AKOS034797465', '2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(2S)-oxolane-2-carbonyl]piperidine', None]	265.142641	1.5012	positive	enamdisc	pluskal_enamine_5010_L19_id
CLZIQGZUWPFLAD-UHFFFAOYSA-N	CLZIQGZUWPFLAD	CCc1nc2ncnn2c(NC2CCCN(c3ccccc3F)C2=O)c1	CCc1nc2ncnn2c(NC2CCCN(c3ccccc3F)C2=O)c1	Z1537229323	['Z1537229323', '3-({5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)-1-(2-fluorophenyl)piperidin-2-one', 'Z1537229323', '3-({5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)-1-(2-fluorophenyl)piperidin-2-one', None]	354.160437	1.403159999999999	both	enamdisc	pluskal_enamine_5010_L20_id
CJUSTBKFYAFMNN-UHFFFAOYSA-N	CJUSTBKFYAFMNN	O=C1NCc2c1cccc2NC(=O)N1CCCC2(CCCCC2)CC1	O=C1NCc2c1cccc2NC(=O)N1CCCC2(CCCCC2)CC1	Z2114208491	['Z2114208491', 'N-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-9-azaspiro[5.6]dodecane-9-carboxamide', 'Z2114208491', 'N-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-9-azaspiro[5.6]dodecane-9-carboxamide', None]	341.210327	3.4082700000000026	both	enamdisc	pluskal_enamine_5010_L20_id
DVZSNOVEODFLEC-UHFFFAOYSA-N	DVZSNOVEODFLEC	O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1	O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1	AKOS033926385	['AKOS033926385', '2-(2-fluorophenyl)-2-[3-(1H-1,2,4-triazol-1-yl)piperidin-1-yl]acetic acid', 'AKOS033926385', '2-(2-fluorophenyl)-2-[3-(1H-1,2,4-triazol-1-yl)piperidin-1-yl]acetic acid', None]	304.133554	1.82529	both	enamdisc	pluskal_enamine_5010_L20_id
NXMUGJRXCKREDO-UHFFFAOYSA-N	NXMUGJRXCKREDO	CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1	CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1	Z2785338112	['Z2785338112', 'N1,N1-dimethyl-N3-[(1r,3r)-3-(benzenesulfonyl)cyclobutyl]benzene-1,3-dicarboxamide', 'Z2785338112', 'N1,N1-dimethyl-N3-[(1r,3r)-3-(benzenesulfonyl)cyclobutyl]benzene-1,3-dicarboxamide', None]	386.130028	1.90567	both	enamdisc	pluskal_enamine_5010_L20_id
GUCQAGJBDATZFA-UHFFFAOYSA-N	GUCQAGJBDATZFA	O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1	O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1	AKOS033855659	['AKOS033855659', 'Z2295294871', 'N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3-dihydroisoindole-2-carboxamide', 'N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindole-2-carboxamide', 'AKOS033855659', 'N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindole-2-carboxamide', None]	330.115047	2.43506	both	enamdisc	pluskal_enamine_5010_L20_id
AJRZBWDGGMBYKP-UHFFFAOYSA-N	AJRZBWDGGMBYKP	CC(C)=CC1C(C(=O)NC2CC(C(=O)O)C2)C1(C)C	CC(C)=CC1C(C(=O)NC2CC(C(=O)O)C2)C1(C)C	Z2352639025	['Z2352639025', '(1s,3s)-3-[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropaneamido]cyclobutane-1-carboxylic acid', 'Z2352639025', '(1s,3s)-3-[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropaneamido]cyclobutane-1-carboxylic acid', None]	265.167794	2.2042	both	enamdisc	pluskal_enamine_5010_L20_id
RTRSYMMMBIJMQV-UHFFFAOYSA-N	RTRSYMMMBIJMQV	O=S(=O)(Nc1cc2c(CCC2)nc1)c1cccc2c1OCO2	O=S(=O)(Nc1cc2c(CCC2)nc1)c1cccc2c1OCO2	Z2011270356	['Z2011270356', 'N-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1,3-dioxaindane-4-sulfonamide', 'Z2011270356', 'N-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1,3-dioxaindane-4-sulfonamide', None]	318.067428	0.5769399999999998	both	enamdisc	pluskal_enamine_5010_L20_id
KZVFCBOHOBKTSZ-UHFFFAOYSA-N	KZVFCBOHOBKTSZ	O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCCCC1	O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCCCC1	Z194841252	['Z194841252', '1-[2-oxo-2-(piperidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione', 'Z194841252', '1-[2-oxo-2-(piperidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione', None]	287.126991	2.07366	positive	enamdisc	pluskal_enamine_5010_L20_id
HMAMELPHPJXNJV-UHFFFAOYSA-N	HMAMELPHPJXNJV	COc1cccc(CCNC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)c1	COc1cccc(CCNC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)c1	N-[2-(3-methoxyphenyl)ethyl]-4-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}piperazine-1-carboxamide	['N-[2-(3-methoxyphenyl)ethyl]-4-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}piperazine-1-carboxamide']	386.268176	1.6729800000000006	positive	enamdisc	pluskal_enamine_5010_L21_id
LNFLJFVTSZLOGA-UHFFFAOYSA-N	LNFLJFVTSZLOGA	CC(C)(C)CC1CCCN1Cc1c(C(=O)O)occ1	CC(C)(C)CC1CCCN1Cc1c(C(=O)O)occ1	Z2482945428	['Z2482945428', '3-{[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl}furan-2-carboxylic acid', 'Z2482945428', '3-{[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl}furan-2-carboxylic acid', None]	265.167794	3.2689800000000018	both	enamdisc	pluskal_enamine_5010_L21_id
FZSFRZBJZDUWQG-UHFFFAOYSA-N	FZSFRZBJZDUWQG	Cc1cscc1NC(=O)N1CCCC(c2nn(C)cc2)C1	Cc1cscc1NC(=O)N1CCCC(c2nn(C)cc2)C1	Z2949832632	['Z2949832632', '3-(1-methylpyrazol-3-yl)-N-(4-methylthiophen-3-yl)piperidine-1-carboxamide', '3-(1-methyl-1H-pyrazol-3-yl)-N-(4-methylthiophen-3-yl)piperidine-1-carboxamide', 'Z2949832632', '3-(1-methyl-1H-pyrazol-3-yl)-N-(4-methylthiophen-3-yl)piperidine-1-carboxamide', None]	304.135782	2.7114900000000013	positive	enamdisc	pluskal_enamine_5010_L21_id
TXXLKCFZPKIUPF-UHFFFAOYSA-N	TXXLKCFZPKIUPF	CC1(CNC(=O)N2CC(=O)NC3CCCCC32)Cc2ccccc2C1	CC1(CNC(=O)N2CC(=O)NC3CCCCC32)Cc2ccccc2C1	Z1572375518	['Z1572375518', 'N-[(2-methyl-2,3-dihydro-1H-inden-2-yl)methyl]-3-oxo-decahydroquinoxaline-1-carboxamide', 'Z1572375518', 'N-[(2-methyl-2,3-dihydro-1H-inden-2-yl)methyl]-3-oxo-decahydroquinoxaline-1-carboxamide', None]	341.210327	2.1346799999999995	both	enamdisc	pluskal_enamine_5010_L21_id
NSHACELDFXTIJN-UHFFFAOYSA-N	NSHACELDFXTIJN	CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1	CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1	Z1268777055	['Z1268777055', '1-[2-({6-ethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1H-1,2,3-triazole-4-carboxylic acid', 'Z1268777055', '1-[2-({6-ethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1H-1,2,3-triazole-4-carboxylic acid', None]	318.089895	0.7370499999999995	both	enamdisc	pluskal_enamine_5010_L21_id
QMFOPWLPFLKHSG-UHFFFAOYSA-N	QMFOPWLPFLKHSG	CC(C)(NS(C)(=O)=O)c1cn(-c2cccc3ccccc23)nn1	CC(C)(NS(C)(=O)=O)c1cn(-c2cccc3ccccc23)nn1	Z2527309787	['Z2527309787', 'N-{2-[1-(naphthalen-1-yl)-1H-1,2,3-triazol-4-yl]propan-2-yl}methanesulfonamide', 'Z2527309787', 'N-{2-[1-(naphthalen-1-yl)-1H-1,2,3-triazol-4-yl]propan-2-yl}methanesulfonamide', None]	330.115047	1.5316599999999998	positive	enamdisc	pluskal_enamine_5010_L21_id
FNMDBSLJTLIFFJ-UHFFFAOYSA-N	FNMDBSLJTLIFFJ	CCC(C(=O)NC1CCCN(c2nnccc2)C1)c1ccc(OC)cc1	CCC(C(=O)NC1CCCN(c2nnccc2)C1)c1ccc(OC)cc1	AKOS033453141	['AKOS033453141', 'Z1593274717', '2-(4-methoxyphenyl)-N-[1-(pyridazin-3-yl)piperidin-3-yl]butanamide', 'AKOS033453141', '2-(4-methoxyphenyl)-N-[1-(pyridazin-3-yl)piperidin-3-yl]butanamide', None]	354.205576	1.86627	both	enamdisc	pluskal_enamine_5010_L21_id
QRWWANWWNKEING-UHFFFAOYSA-N	QRWWANWWNKEING	CN(CCN1CCCC1=O)C(=O)c1cccc2ncnn12	CN(CCN1CCCC1=O)C(=O)c1cccc2ncnn12	Z1642315958	['Z1642315958', 'N-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide', 'Z1642315958', 'N-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide', None]	287.138225	0.1547799999999992	positive	enamdisc	pluskal_enamine_5010_L21_id
LQFTXXWTIVBLAN-UHFFFAOYSA-N	LQFTXXWTIVBLAN	CCOC1CC2(CCN(c3nc(C(C)C)no3)C2)C1	CCOC1CC2(CCN(c3nc(C(C)C)no3)C2)C1	AKOS031797011	['AKOS031797011', 'Z2094529480', '2-ethoxy-6-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[3.4]octane', 'AKOS031797011', '2-ethoxy-6-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[3.4]octane', None]	265.179027	2.15308	positive	enamdisc	pluskal_enamine_5010_L22_id
DMYZESAEGLHIKY-UHFFFAOYSA-N	DMYZESAEGLHIKY	Cc1cc(-c2nc(-c3cc(F)c(F)cc3)no2)nn1C(C)(C)C	Cc1cc(-c2nc(-c3cc(F)c(F)cc3)no2)nn1C(C)(C)C	AKOS033128361	['AKOS033128361', '5-(1-tert-butyl-5-methyl-1H-pyrazol-3-yl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole', 'AKOS033128361', '5-(1-tert-butyl-5-methyl-1H-pyrazol-3-yl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole', None]	318.129218	3.126970000000002	positive	enamdisc	pluskal_enamine_5010_L22_id
FLQIQYXJCHICCT-UHFFFAOYSA-N	FLQIQYXJCHICCT	Cn1cc(CC(=O)NC2CCN(CC(F)(F)F)CC2)cn1	Cn1cc(CC(=O)NC2CCN(CC(F)(F)F)CC2)cn1	Z993266220	['Z993266220', '2-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetamide', '2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetamide', 'Z993266220', '2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetamide', None]	304.151096	1.050789999999999	both	enamdisc	pluskal_enamine_5010_L22_id
DPFXABCJFHSBPE-UHFFFAOYSA-N	DPFXABCJFHSBPE	Cc1cc(C)nc(C2CN(c3nc(C)nc(C)c3F)C2)n1	Cc1cc(C)nc(C2CN(c3nc(C)nc(C)c3F)C2)n1	Z2973864067	['Z2973864067', '4-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]-5-fluoro-2,6-dimethylpyrimidine', 'Z2973864067', '4-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]-5-fluoro-2,6-dimethylpyrimidine', None]	287.154624	1.58902	positive	enamdisc	pluskal_enamine_5010_L22_id
OUTYFBGVVBYCNC-UHFFFAOYSA-N	OUTYFBGVVBYCNC	CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2	CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2	Z2215940755	['Z2215940755', '4-chloro-3,3-dimethyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-2,3-dihydro-1H-indole', 'Z2215940755', '4-chloro-3,3-dimethyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-2,3-dihydro-1H-indole', None]	330.124739	2.32827	both	enamdisc	pluskal_enamine_5010_L22_id
VRFSDKSHDKFWIQ-UHFFFAOYSA-N	VRFSDKSHDKFWIQ	O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1	O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1	Z746661800	['Z746661800', '3-(pyrrolidin-1-yl)-N-{3-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}piperidine-1-carboxamide', 'Z746661800', '3-(pyrrolidin-1-yl)-N-{3-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}piperidine-1-carboxamide', None]	354.216809	1.98318	both	enamdisc	pluskal_enamine_5010_L22_id
ZOGCZNNRWKOCKC-UHFFFAOYSA-N	ZOGCZNNRWKOCKC	CC1(C)CN(C(=O)NCc2ccccc2Cn2cccn2)CCCN1	CC1(C)CN(C(=O)NCc2ccccc2Cn2cccn2)CCCN1	Z3268555617	['Z3268555617', '3,3-dimethyl-N-({2-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1,4-diazepane-1-carboxamide', 'Z3268555617', '3,3-dimethyl-N-({2-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1,4-diazepane-1-carboxamide', None]	341.22156	2.10548	positive	enamdisc	pluskal_enamine_5010_L22_id
UOHPLSGRSKCIRV-UHFFFAOYSA-N	UOHPLSGRSKCIRV	Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O	Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O	Z2232834126	['Z2232834126', '5-{2-[(2-bromophenyl)methyl]piperidine-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one', 'Z2232834126', '5-{2-[(2-bromophenyl)methyl]piperidine-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one', None]	388.07864	4.175670000000004	positive	enamdisc	pluskal_enamine_5010_L22_id
OCADTDRXLUNEID-UHFFFAOYSA-N	OCADTDRXLUNEID	CC(O)(CC(=O)N1CCC(Oc2ccccn2)CC1)C1CC1	CC(O)(CC(=O)N1CCC(Oc2ccccn2)CC1)C1CC1	Z1517666544	['Z1517666544', '3-cyclopropyl-3-hydroxy-1-[4-(pyridin-2-yloxy)piperidin-1-yl]butan-1-one', 'Z1517666544', '3-cyclopropyl-3-hydroxy-1-[4-(pyridin-2-yloxy)piperidin-1-yl]butan-1-one', None]	304.178693	1.5400899999999995	positive	enamdisc	pluskal_enamine_5010_M3_id
KXBOBPODYNAHNJ-UHFFFAOYSA-N	KXBOBPODYNAHNJ	O=C(O)CC1COCCN1C(=O)c1c2[nH]ccc2ccc1	O=C(O)CC1COCCN1C(=O)c1c2[nH]ccc2ccc1	AKOS018979232	"['AKOS018979232' '2-[4-(1H-indole-7-carbonyl)morpholin-3-yl]acetic acid'
 'Z1404667390']"	288.111007	1.0004699999999995	negative	enamdisc	pluskal_enamine_5010_M3_id
PGTWRFYNWNETRL-UHFFFAOYSA-N	PGTWRFYNWNETRL	Brc1c[nH]c(-c2nnc3CCCCn32)c1	Brc1c[nH]c(-c2nnc3CCCCn32)c1	AKOS034763516	['AKOS034763516', '4-bromo-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrrole', 'AKOS034763516', '4-bromo-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrrole', None]	266.016708	1.93727	positive	enamdisc	pluskal_enamine_5010_M3_id
OVDQETOMTBPXSX-LBPRGKRZSA-N	OVDQETOMTBPXSX	Cc1c(C(=O)N2CCC(N)C2)nc(-c2ccc(C(F)(F)F)cc2)s1	Cc1c(C(=O)N2CC[C@H](N)C2)nc(-c2ccc(C(F)(F)F)cc2)s1	Z2859829269	['Z2859829269', '(3S)-1-{5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}pyrrolidin-3-amine', 'Z2859829269', '(3S)-1-{5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}pyrrolidin-3-amine', None]	355.096618	2.766370000000001	positive	enamdisc	pluskal_enamine_5010_M3_id
CISRHPKFDDLNSQ-UHFFFAOYSA-N	CISRHPKFDDLNSQ	O=C(c1coc(C2CCOCC2)n1)N1Cc2ccccc2C(c2ccccc2)C1	O=C(c1coc(C2CCOCC2)n1)N1Cc2ccccc2C(c2ccccc2)C1	Z1883691934	['Z1883691934', '2-[2-(oxan-4-yl)-1,3-oxazole-4-carbonyl]-4-phenyl-1,2,3,4-tetrahydroisoquinoline', 'Z1883691934', '2-[2-(oxan-4-yl)-1,3-oxazole-4-carbonyl]-4-phenyl-1,2,3,4-tetrahydroisoquinoline', None]	388.178693	4.082950000000003	positive	enamdisc	pluskal_enamine_5010_M3_id
XNXWSXDXFKVFGG-UHFFFAOYSA-N	XNXWSXDXFKVFGG	CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1	CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1	Z1538634290	['Z1538634290', '3-oxo-2-(propan-2-yl)-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide', 'Z1538634290', '3-oxo-2-(propan-2-yl)-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide', None]	330.13036	1.6533800000000003	both	enamdisc	pluskal_enamine_5010_M3_id
YDKPESJWTKFMRD-UHFFFAOYSA-N	YDKPESJWTKFMRD	CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1	CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1	Z1519309451	['Z1519309451', '1-{[3-fluoro-4-(1H-imidazol-1-yl)phenyl]methyl}-3-(3-methyloxolan-3-yl)urea', 'Z1519309451', '1-{[3-fluoro-4-(1H-imidazol-1-yl)phenyl]methyl}-3-(3-methyloxolan-3-yl)urea', None]	318.149204	1.7448799999999998	both	enamdisc	pluskal_enamine_5010_M3_id
QRBROWYABYMUBN-UHFFFAOYSA-N	QRBROWYABYMUBN	Cc1ccc(S(=O)(=O)NC(=O)c2nn(-c3ccccc3)nc2)cc1	Cc1ccc(S(=O)(=O)NC(=O)c2nn(-c3ccccc3)nc2)cc1	Z611219676	['Z611219676', 'N-(4-methylbenzenesulfonyl)-2-phenyl-2H-1,2,3-triazole-4-carboxamide', 'Z611219676', 'N-(4-methylbenzenesulfonyl)-2-phenyl-2H-1,2,3-triazole-4-carboxamide', None]	342.078661	1.2869800000000002	both	enamdisc	pluskal_enamine_5010_M3_id
MZKMJNZWSHNWGE-UHFFFAOYSA-N	MZKMJNZWSHNWGE	Cc1c(CNC(=O)c2cn(CC(=O)O)nn2)c(C)ccc1	Cc1c(CNC(=O)c2cn(CC(=O)O)nn2)c(C)ccc1	Z2897411791	['Z2897411791', '2-(4-{[(2,6-dimethylphenyl)methyl]carbamoyl}-1H-1,2,3-triazol-1-yl)acetic acid', 'Z2897411791', '2-(4-{[(2,6-dimethylphenyl)methyl]carbamoyl}-1H-1,2,3-triazol-1-yl)acetic acid', None]	288.12224	0.6906999999999994	both	enamdisc	pluskal_enamine_5010_M4_id
RCVKXFIAYMVTGG-UHFFFAOYSA-N	RCVKXFIAYMVTGG	COc1cccc(C(=O)N2CCC3(CC2)CNC(=O)C3)c1OC	COc1cccc(C(=O)N2CCC3(CC2)CNC(=O)C3)c1OC	8-(2,3-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-3-one	['8-(2,3-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-3-one']	318.157957	0.4665700000000002	positive	enamdisc	pluskal_enamine_5010_M4_id
NIVNBUCJSUHOHE-UHFFFAOYSA-N	NIVNBUCJSUHOHE	Cc1cc(C)c(NC(=O)CN2CCN(c3ccnc4ccccc34)CC2)c(C)c1	Cc1cc(C)c(NC(=O)CN2CCN(c3ccnc4ccccc34)CC2)c(C)c1	Z2161388326	['Z2161388326', '2-[4-(quinolin-4-yl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide', 'Z2161388326', '2-[4-(quinolin-4-yl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide', None]	388.226312	2.5669900000000005	positive	enamdisc	pluskal_enamine_5010_M4_id
IFDDSACGYBFAOZ-UHFFFAOYSA-N	IFDDSACGYBFAOZ	CC1CCOCCN1C(=O)Nc1cccc2c1OC(C)(C)C2	CC1CCOCCN1C(=O)Nc1cccc2c1OC(C)(C)C2	AKOS033606339	['AKOS033606339', 'Z1831673438', 'N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-methyl-1,4-oxazepane-4-carboxamide', 'N-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1,4-oxazepane-4-carboxamide', 'AKOS033606339', 'N-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1,4-oxazepane-4-carboxamide', None]	304.178693	2.1450700000000005	positive	enamdisc	pluskal_enamine_5010_M4_id
KFAITQUOFHTRTH-UHFFFAOYSA-N	KFAITQUOFHTRTH	Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1	Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1	Z928533160	['Z928533160', '3-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-sulfamoylthiophene-2-carboxamide', 'Z928533160', '3-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-sulfamoylthiophene-2-carboxamide', None]	342.082032	0.7568000000000003	both	enamdisc	pluskal_enamine_5010_M4_id
OOYSIUFNDAERCM-UHFFFAOYSA-N	OOYSIUFNDAERCM	Cn1ccnc1-c1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1	Cn1ccnc1-c1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1	AKOS034582539	['AKOS034582539', 'Z773652422', 'N-[3-(1-methylimidazol-2-yl)phenyl]-4-methylsulfonylbenzamide', '4-methanesulfonyl-N-[3-(1-methyl-1H-imidazol-2-yl)phenyl]benzamide', 'AKOS034582539', '4-methanesulfonyl-N-[3-(1-methyl-1H-imidazol-2-yl)phenyl]benzamide', None]	355.099062	1.81955	both	enamdisc	pluskal_enamine_5010_M4_id
LBGGPWUDMOIPDK-UHFFFAOYSA-N	LBGGPWUDMOIPDK	O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2	O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2	Z1883933656	['Z1883933656', '7-fluoro-1-[2-(oxan-4-yl)-1,3-oxazole-4-carbonyl]-1,2,3,4-tetrahydroquinoline', 'Z1883933656', '7-fluoro-1-[2-(oxan-4-yl)-1,3-oxazole-4-carbonyl]-1,2,3,4-tetrahydroquinoline', None]	330.137971	2.755960000000001	positive	enamdisc	pluskal_enamine_5010_M4_id
UXIGOINSOUCVRS-UHFFFAOYSA-N	UXIGOINSOUCVRS	COc1c(S(=O)(=O)n2ccc(C)n2)cc(C)cc1	COc1c(S(=O)(=O)n2ccc(C)n2)cc(C)cc1	1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-methyl-1H-pyrazole	"['1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-methyl-1H-pyrazole'
 '957484-26-3'
 '1-(2-methoxy-5-methylbenzenesulfonyl)-3-methyl-1H-pyrazole'
 '1-(2-methoxy-5-methylphenyl)sulfonyl-3-methylpyrazole' 'AKOS000604356'
 'AP-263/42234596' 'Z2734795197']"	266.072513	1.0657	positive	enamdisc	pluskal_enamine_5010_M4_id
YTCWCAZYXGQTGA-UONOGXRCSA-N	YTCWCAZYXGQTGA	Cn1cnc(CNC(=O)C2CCCCC2N2CCCC2=O)c1	Cn1cnc(CNC(=O)[C@H]2CCCC[C@H]2N2CCCC2=O)c1	rac-(1R,2S)-N-[(1-methyl-1H-imidazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide	['rac-(1R,2S)-N-[(1-methyl-1H-imidazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide']	304.189926	1.162789999999999	positive	enamdisc	pluskal_enamine_5010_M5_id
RJQNBFQPTWKPND-UHFFFAOYSA-N	RJQNBFQPTWKPND	COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1	COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1	Z1506548811	['Z1506548811', 'N-(3-methoxypyridin-2-yl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', 'Z1506548811', 'N-(3-methoxypyridin-2-yl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide', None]	288.158626	1.2712599999999994	positive	enamdisc	pluskal_enamine_5010_M5_id
STFNBHABMVODER-UHFFFAOYSA-N	STFNBHABMVODER	Cn1ccc(N2CCCC(NC(=O)NC(CO)Cc3ccc(F)cc3)C2=O)n1	Cn1ccc(N2CCCC(NC(=O)NC(CO)Cc3ccc(F)cc3)C2=O)n1	AKOS033425144	['AKOS033425144', 'Z1556387297', '1-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-3-[1-(1-methyl-1H-pyrazol-3-yl)-2-oxopiperidin-3-yl]urea', 'AKOS033425144', '1-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-3-[1-(1-methyl-1H-pyrazol-3-yl)-2-oxopiperidin-3-yl]urea', None]	389.186318	0.5220800000000004	both	enamdisc	pluskal_enamine_5010_M5_id
DYOBPUKCEPOAHL-UHFFFAOYSA-N	DYOBPUKCEPOAHL	COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1	COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1	Z2031817699	['Z2031817699', '1-(4-carbamoylbenzenesulfonyl)-4-methoxypiperidine-4-carboxylic acid', 'Z2031817699', '1-(4-carbamoylbenzenesulfonyl)-4-methoxypiperidine-4-carboxylic acid', None]	342.088557	-0.1229199999999988	negative	enamdisc	pluskal_enamine_5010_M5_id
NLLYSEOWWSJHIN-UHFFFAOYSA-N	NLLYSEOWWSJHIN	CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1	CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1	Z1558849434	['Z1558849434', 'N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine', 'Z1558849434', 'N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine', None]	266.100146	2.2640900000000004	positive	enamdisc	pluskal_enamine_5010_M5_id
KSUOMXDVBYSDIE-UHFFFAOYSA-N	KSUOMXDVBYSDIE	CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F	CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F	AKOS026834209	['AKOS026834209', '3,3-dimethyl-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-2-carboxamide', 'AKOS026834209', '3,3-dimethyl-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-2-carboxamide', None]	330.155513	2.46248	positive	enamdisc	pluskal_enamine_5010_M5_id
JVKMLQQNEYOKIJ-UHFFFAOYSA-N	JVKMLQQNEYOKIJ	Cc1ccc(S(=O)(=O)NC(=O)c2nn(Cc3ccccc3)cc2)cc1	Cc1ccc(S(=O)(=O)NC(=O)c2nn(Cc3ccccc3)cc2)cc1	Z1728178467	['Z1728178467', '1-benzyl-N-(4-methylbenzenesulfonyl)-1H-pyrazole-3-carboxamide', 'Z1728178467', '1-benzyl-N-(4-methylbenzenesulfonyl)-1H-pyrazole-3-carboxamide', None]	355.099062	2.08638	both	enamdisc	pluskal_enamine_5010_M5_id
TZGHGBLBGWZEER-KDOFPFPSSA-N	TZGHGBLBGWZEER	O=C(NCC1(c2ccc(F)cc2)CC1)C12CNCC1CCOC2	O=C(NCC1(c2ccc(F)cc2)CC1)[C@]12CNC[C@H]1CCOC2	Z3100189160	['Z3100189160', 'rac-(3aR,7aR)-N-{[1-(4-fluorophenyl)cyclopropyl]methyl}-octahydropyrano[3,4-c]pyrrole-3a-carboxamide', 'Z3100189160', 'rac-(3aR,7aR)-N-{[1-(4-fluorophenyl)cyclopropyl]methyl}-octahydropyrano[3,4-c]pyrrole-3a-carboxamide', None]	318.174356	1.54489	positive	enamdisc	pluskal_enamine_5010_M5_id
GLDUMHQXJFKLDH-JKSUJKDBSA-N	GLDUMHQXJFKLDH	c1cn(C2COCC2NC2CCC3(CCCCC3)CC2)nn1	c1cn([C@@H]2COC[C@@H]2NC2CCC3(CCCCC3)CC2)nn1	(3R,4S)-N-{spiro[5.5]undecan-3-yl}-4-(1H-1,2,3-triazol-1-yl)oxolan-3-amine	['(3R,4S)-N-{spiro[5.5]undecan-3-yl}-4-(1H-1,2,3-triazol-1-yl)oxolan-3-amine']	304.226312	2.7007000000000003	positive	enamdisc	pluskal_enamine_5010_M6_id
ZDJIJOYAJGYUEW-UHFFFAOYSA-N	ZDJIJOYAJGYUEW	COc1c(OC)cc(C(C)NC(=O)c2cc3c(cc2)ncs3)cc1	COc1c(OC)cc(C(C)NC(=O)c2cc3c(cc2)ncs3)cc1	Z340887260	['Z340887260', 'N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide', 'Z340887260', 'N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide', None]	342.103813	2.3418400000000004	both	enamdisc	pluskal_enamine_5010_M6_id
SNENKEGYFXAGBA-UHFFFAOYSA-N	SNENKEGYFXAGBA	CC(C)N(C(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1cn(C)nc1	CC(C)N(C(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1cn(C)nc1	Z1167190029	['Z1167190029', '1-(4-fluorophenyl)-N-(1-methyl-1H-pyrazol-4-yl)-4-oxo-N-(propan-2-yl)-1,4-dihydropyridazine-3-carboxamide', 'Z1167190029', '1-(4-fluorophenyl)-N-(1-methyl-1H-pyrazol-4-yl)-4-oxo-N-(propan-2-yl)-1,4-dihydropyridazine-3-carboxamide', None]	355.144453	2.4348600000000005	positive	enamdisc	pluskal_enamine_5010_M6_id
HIFJNVWJTNSJGJ-UHFFFAOYSA-N	HIFJNVWJTNSJGJ	CC1CN(C(=O)C2CC23CCNCC3)CCN1C(=O)Cc1cc(Cl)ccc1	CC1CN(C(=O)C2CC23CCNCC3)CCN1C(=O)Cc1cc(Cl)ccc1	Z2438337994	['Z2438337994', '1-(4-{6-azaspiro[2.5]octane-1-carbonyl}-2-methylpiperazin-1-yl)-2-(3-chlorophenyl)ethan-1-one', 'Z2438337994', '1-(4-{6-azaspiro[2.5]octane-1-carbonyl}-2-methylpiperazin-1-yl)-2-(3-chlorophenyl)ethan-1-one', None]	389.187005	2.27679	both	enamdisc	pluskal_enamine_5010_M6_id
FZMPPMZHFRCRJA-UHFFFAOYSA-N	FZMPPMZHFRCRJA	Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1	Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1	Z951775958	['Z951775958', '7-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide', '7-methyl-N-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxamide', 'Z951775958', '7-methyl-N-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxamide', None]	266.105528	2.4736700000000003	positive	enamdisc	pluskal_enamine_5010_M6_id
HDCKFDYCHXRLLX-UHFFFAOYSA-N	HDCKFDYCHXRLLX	Cc1c(CNC(=O)C2CC(=O)N(C3CCCC3)C2)c(F)ccc1	Cc1c(CNC(=O)C2CC(=O)N(C3CCCC3)C2)c(F)ccc1	Z1274705855	['Z1274705855', '1-cyclopentyl-N-[(2-fluoro-6-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide', 'Z1274705855', '1-cyclopentyl-N-[(2-fluoro-6-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide', None]	318.174356	2.4319999999999995	both	enamdisc	pluskal_enamine_5010_M6_id
UZSWKKXBOYZDHJ-UHFFFAOYSA-N	UZSWKKXBOYZDHJ	Cc1cn2cc(CNc3nc(C)nc(-c4ccccn4)c3)nc2cc1	Cc1cn2cc(CNc3nc(C)nc(-c4ccccn4)c3)nc2cc1	Z1563922761	['Z1563922761', '2-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-(pyridin-2-yl)pyrimidin-4-amine', 'Z1563922761', '2-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-(pyridin-2-yl)pyrimidin-4-amine', None]	330.159295	2.27627	positive	enamdisc	pluskal_enamine_5010_M6_id
RLNUTLQIGVXCSH-UHFFFAOYSA-N	RLNUTLQIGVXCSH	Cc1nc2c(CCCC2)c(NC(C)C2CCN(C)CC2)n1	Cc1nc2c(CCCC2)c(NC(C)C2CCN(C)CC2)n1	2-methyl-N-[1-(1-methylpiperidin-4-yl)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine	['2-methyl-N-[1-(1-methylpiperidin-4-yl)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine']	288.231397	2.26128	positive	enamdisc	pluskal_enamine_5010_M6_id
SFVWZJVPPGKNJN-UHFFFAOYSA-N	SFVWZJVPPGKNJN	CN(C(=O)CS(=O)(=O)c1c(F)ccc(F)c1)C1CC1	CN(C(=O)CS(=O)(=O)c1c(F)ccc(F)c1)C1CC1	Z847019634	['Z847019634', 'N-cyclopropyl-2-(2,5-difluorobenzenesulfonyl)-N-methylacetamide', 'Z847019634', 'N-cyclopropyl-2-(2,5-difluorobenzenesulfonyl)-N-methylacetamide', None]	289.058421	1.2512899999999998	positive	enamdisc	pluskal_enamine_5010_M7_id
LQXVHLXTEROPOY-UHFFFAOYSA-N	LQXVHLXTEROPOY	Cc1c(CC(=O)N2CCC(N3CCOCC3)CC2)sc(-c2nn(C)cc2)n1	Cc1c(CC(=O)N2CCC(N3CCOCC3)CC2)sc(-c2nn(C)cc2)n1	Z2914546668	['Z2914546668', '2-[4-methyl-2-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-5-yl]-1-[4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one', 'Z2914546668', '2-[4-methyl-2-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-5-yl]-1-[4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one', None]	389.188546	1.2282799999999996	positive	enamdisc	pluskal_enamine_5010_M7_id
YKSCIQMZLLHDFT-UHFFFAOYSA-N	YKSCIQMZLLHDFT	CCCC(=O)N1CCCC1C(=O)N1CCC(c2nccn2C)C1	CCCC(=O)N1CCCC1C(=O)N1CCC(c2nccn2C)C1	AKOS031071436	['AKOS031071436', 'Z1518377699', '1-{2-[3-(1-methyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl}butan-1-one', 'AKOS031071436', '1-{2-[3-(1-methyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl}butan-1-one', None]	318.205576	1.4723899999999994	positive	enamdisc	pluskal_enamine_5010_M7_id
CDSTXSLKUSISJZ-UHFFFAOYSA-N	CDSTXSLKUSISJZ	Cc1c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(Cl)cc1	Cc1c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(Cl)cc1	Z1505720228	['Z1505720228', '1-benzoyl-4-(5-chloro-2-methylbenzoyl)piperazine', 'Z1505720228', '1-benzoyl-4-(5-chloro-2-methylbenzoyl)piperazine', None]	342.113506	3.0824900000000017	positive	enamdisc	pluskal_enamine_5010_M7_id
JLLFHDDTDWXNOX-UHFFFAOYSA-N	JLLFHDDTDWXNOX	c1cc(-c2cn3nc(N4CCOC5(CCCCC5)C4)sc3n2)cnc1	c1cc(-c2cn3nc(N4CCOC5(CCCCC5)C4)sc3n2)cnc1	AKOS033494925	['AKOS033494925', 'Z1642847357', '4-[6-(pyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1-oxa-4-azaspiro[5.5]undecane', 'AKOS033494925', '4-[6-(pyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1-oxa-4-azaspiro[5.5]undecane', None]	355.146681	2.41746	positive	enamdisc	pluskal_enamine_5010_M7_id
RLLOAAKXUSOQFO-UHFFFAOYSA-N	RLLOAAKXUSOQFO	Cc1c(CNC(=O)NC2CC(C)(C)NC(C)(C)C2)nccc1	Cc1c(CNC(=O)NC2CC(C)(C)NC(C)(C)C2)nccc1	Z1132649354	['Z1132649354', '3-[(3-methylpyridin-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)urea', 'Z1132649354', '3-[(3-methylpyridin-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)urea', None]	304.226312	2.389	positive	enamdisc	pluskal_enamine_5010_M7_id
CSJARNSATDWWPP-UHFFFAOYSA-N	CSJARNSATDWWPP	CC(=O)N1CCCC(C(=O)N2CCC(C)(C)S(=O)(=O)CC2)C1	CC(=O)N1CCCC(C(=O)N2CCC(C)(C)S(=O)(=O)CC2)C1	Z1893272185	['Z1893272185', '4-(1-acetylpiperidine-3-carbonyl)-7,7-dimethyl-1lambda6,4-thiazepane-1,1-dione', 'Z1893272185', '4-(1-acetylpiperidine-3-carbonyl)-7,7-dimethyl-1lambda6,4-thiazepane-1,1-dione', None]	330.161328	0.6706000000000008	both	enamdisc	pluskal_enamine_5010_M7_id
MFFTTZKZUPCXCV-MNOVXSKESA-N	MFFTTZKZUPCXCV	COCC1NC(=O)C(Cc2ccc(F)cc2)NC1=O	COC[C@@H]1NC(=O)[C@@H](Cc2ccc(F)cc2)NC1=O	Z3210490249	['Z3210490249', '(3R,6S)-3-[(4-fluorophenyl)methyl]-6-(methoxymethyl)piperazine-2,5-dione', 'Z3210490249', '(3R,6S)-3-[(4-fluorophenyl)methyl]-6-(methoxymethyl)piperazine-2,5-dione', None]	266.106671	-0.0569100000000004	missing	enamdisc	pluskal_enamine_5010_M7_id
FYVCDKFKZCYDOQ-UHFFFAOYSA-N	FYVCDKFKZCYDOQ	Cc1cc(C(=O)N2CCN(c3c4sccc4ncn3)CC2)c(C)o1	Cc1cc(C(=O)N2CCN(c3c4sccc4ncn3)CC2)c(C)o1	Z646449348	['Z646449348', '(2,5-Dimethylfuran-3-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone', '1-(2,5-dimethylfuran-3-carbonyl)-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine', 'Z646449348', '1-(2,5-dimethylfuran-3-carbonyl)-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine', None]	342.115047	1.89038	positive	enamdisc	pluskal_enamine_5010_M8_id
OJAQGDAMYVPTPM-UHFFFAOYSA-N	OJAQGDAMYVPTPM	COc1nc(N2CCN(C(C)C(=O)O)CC2)ncc1	COc1nc(N2CCN(C(C)C(=O)O)CC2)ncc1	AKOS011596288	['AKOS011596288', '2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propanoic acid', 'AKOS011596288', '2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propanoic acid', None]	266.13789	-0.7627199999999981	both	enamdisc	pluskal_enamine_5010_M8_id
KTQIXGCBOSJWHN-QVDQXJPCSA-N	KTQIXGCBOSJWHN	CN(Cc1nnc2CCC(C(F)(F)F)Cn21)C(=O)C1CC1(C)C	CN(Cc1nnc2CCC(C(F)(F)F)Cn21)C(=O)[C@H]1CC1(C)C	AKOS034820317	['AKOS034820317', 'Z2863938121', '(1S)-N,2,2-trimethyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropane-1-carboxamide', '(1S)-N,2,2-trimethyl-N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}cyclopropane-1-carboxamide', 'AKOS034820317', '(1S)-N,2,2-trimethyl-N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}cyclopropane-1-carboxamide', None]	330.166746	2.29788	both	enamdisc	pluskal_enamine_5010_M8_id
GJOQLBXQANUSPY-UHFFFAOYSA-N	GJOQLBXQANUSPY	CC(NC(=O)c1nn2cccnc2c1)C1CCN(CC(F)(F)F)CC1	CC(NC(=O)c1nn2cccnc2c1)C1CCN(CC(F)(F)F)CC1	Z2775508707	['Z2775508707', 'N-{1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide', 'Z2775508707', 'N-{1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide', None]	355.161995	1.85298	positive	enamdisc	pluskal_enamine_5010_M8_id
QWFHJSKLJPIVSY-UHFFFAOYSA-N	QWFHJSKLJPIVSY	Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1	Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1	AKOS008393992	['AKOS008393992', 'Z24701344', '3-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one', '3-{[(2-methylphenyl)methyl]sulfanyl}-4-[(oxolan-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one', 'AKOS008393992', '3-{[(2-methylphenyl)methyl]sulfanyl}-4-[(oxolan-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	305.119798	3.033580000000001	positive	enamdisc	pluskal_enamine_5010_M8_id
AUYVDDBOJINXFI-UHFFFAOYSA-N	AUYVDDBOJINXFI	O=C(NC1CCC(O)CC1)N1CCOC(c2cc(F)c(Cl)cc2Cl)C1	O=C(NC1CCC(O)CC1)N1CCOC(c2cc(F)c(Cl)cc2Cl)C1	Z1507449679	['Z1507449679', '2-(2,4-dichloro-5-fluorophenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]morpholine-4-carboxamide', 'Z1507449679', '2-(2,4-dichloro-5-fluorophenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]morpholine-4-carboxamide', None]	390.091326	3.464190000000002	both	enamdisc	pluskal_enamine_5010_M8_id
BLSMQVQRYKKJPU-UHFFFAOYSA-N	BLSMQVQRYKKJPU	O=C1NCCc2c1ccc(OCc1c(F)ccc(F)c1)c2	O=C1NCCc2c1ccc(OCc1c(F)ccc(F)c1)c2	6-[(2,5-difluorophenyl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-one	['6-[(2,5-difluorophenyl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-one']	289.091435	2.20316	positive	enamdisc	pluskal_enamine_5010_M8_id
ZUHOLAGCICLRCI-UHFFFAOYSA-N	ZUHOLAGCICLRCI	Cc1ccccc1CC(=O)N1CCn2ncc(Br)c12	Cc1ccccc1CC(=O)N1CCn2ncc(Br)c12	AKOS033982558	['AKOS033982558', '1-{7-bromo-1H,2H,3H-pyrazolo[1,5-a]imidazol-1-yl}-2-(2-methylphenyl)ethan-1-one', 'AKOS033982558', '1-{7-bromo-1H,2H,3H-pyrazolo[1,5-a]imidazol-1-yl}-2-(2-methylphenyl)ethan-1-one', None]	319.032024	2.05329	positive	enamdisc	pluskal_enamine_5010_M8_id
QELPIGMOLIKBBF-UHFFFAOYSA-N	QELPIGMOLIKBBF	Cc1c(C(=O)N2CCN(c3ccccn3)CC2)snn1	Cc1c(C(=O)N2CCN(c3ccccn3)CC2)snn1	Oprea1_250026	['Oprea1_250026', 'CCG-48351', 'SR-01000637900-1', 'BRD-K81121872-001-01-4', 'Z89317573', '1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(pyridin-2-yl)piperazine', 'Oprea1_250026', '1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(pyridin-2-yl)piperazine', None]	289.099731	0.7138900000000001	positive	enamdisc	pluskal_enamine_5010_M9_id
MMLXTKNVPWBENX-UHFFFAOYSA-N	MMLXTKNVPWBENX	Cc1c(C)sc(N2CCN(C(=O)c3c(C)[nH]nc3)CC2)n1	Cc1c(C)sc(N2CCN(C(=O)c3c(C)[nH]nc3)CC2)n1	Z1510591963	['Z1510591963', '[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone', '1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine', 'Z1510591963', '1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine', None]	305.131031	1.15441	both	enamdisc	pluskal_enamine_5010_M9_id
SPSZETLGABJLDW-UHFFFAOYSA-N	SPSZETLGABJLDW	COc1c(NC(=O)N2CCCC2CN2CCOCC2)cc2sc(C)nc2c1	COc1c(NC(=O)N2CCCC2CN2CCOCC2)cc2sc(C)nc2c1	Z1531191060	['Z1531191060', 'N-(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)-2-[(morpholin-4-yl)methyl]pyrrolidine-1-carboxamide', 'Z1531191060', 'N-(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)-2-[(morpholin-4-yl)methyl]pyrrolidine-1-carboxamide', None]	390.172562	1.6156699999999995	positive	enamdisc	pluskal_enamine_5010_M9_id
XWRLSOIUEYODRW-UHFFFAOYSA-N	XWRLSOIUEYODRW	Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1	Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1	AKOS033878228	['AKOS033878228', 'Z2372270346', '10-[3-methyl-4-(1H-pyrazol-1-yl)benzoyl]-3,7-dioxa-10-azaspiro[5.6]dodecane', 'AKOS033878228', '10-[3-methyl-4-(1H-pyrazol-1-yl)benzoyl]-3,7-dioxa-10-azaspiro[5.6]dodecane', None]	355.189592	2.2929900000000005	positive	enamdisc	pluskal_enamine_5010_M9_id
JESNANZPSHRIEM-UHFFFAOYSA-N	JESNANZPSHRIEM	CCN(C(=O)c1cc(F)cc(Cl)c1)C1CCS(=O)(=O)C1	CCN(C(=O)c1cc(F)cc(Cl)c1)C1CCS(=O)(=O)C1	Z1400820829	['Z1400820829', '3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-fluorobenzamide', '3-chloro-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-ethyl-5-fluorobenzamide', 'Z1400820829', '3-chloro-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-ethyl-5-fluorobenzamide', None]	319.04452	2.0735900000000003	missing	enamdisc	pluskal_enamine_5010_M9_id
PGFAKMNNMUMKEB-UHFFFAOYSA-N	PGFAKMNNMUMKEB	CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1	CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1	Z1884401886	['Z1884401886', 'N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', 'Z1884401886', 'N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', None]	330.169191	2.4983700000000004	both	enamdisc	pluskal_enamine_5010_M9_id
GOALBFUSTSZYLA-UHFFFAOYSA-N	GOALBFUSTSZYLA	NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3	NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3	Z2363409471	['Z2363409471', '1-[(2-aminoadamantan-2-yl)methyl]-3-(2-aminoethyl)urea', 'Z2363409471', '1-[(2-aminoadamantan-2-yl)methyl]-3-(2-aminoethyl)urea', None]	266.210661	0.3978999999999999	positive	enamdisc	pluskal_enamine_5010_M9_id
OLDSIWUNEYLKKK-UHFFFAOYSA-N	OLDSIWUNEYLKKK	O=C(c1cocc1)N1CCN(C(=O)c2cc(=O)[nH]c(C3CC3)n2)CC1	O=C(c1cocc1)N1CCN(C(=O)c2cc(=O)[nH]c(C3CC3)n2)CC1	Z2495797637	['Z2495797637', '2-cyclopropyl-6-[4-(furan-3-carbonyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one', 'Z2495797637', '2-cyclopropyl-6-[4-(furan-3-carbonyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one', None]	342.132805	1.57426	both	enamdisc	pluskal_enamine_5010_M9_id
JABKCJMRNXCHQQ-UHFFFAOYSA-N	JABKCJMRNXCHQQ	Cc1ccccc1C(=O)NCC(=O)N1CCC(C2CCOCC2)C1	Cc1ccccc1C(=O)NCC(=O)N1CCC(C2CCOCC2)C1	AKOS033388825	['AKOS033388825', 'Z1514564649', '2-methyl-N-{2-[3-(oxan-4-yl)pyrrolidin-1-yl]-2-oxoethyl}benzamide', 'AKOS033388825', '2-methyl-N-{2-[3-(oxan-4-yl)pyrrolidin-1-yl]-2-oxoethyl}benzamide', None]	330.194343	1.8905	positive	enamdisc	pluskal_enamine_5010_M10_id
WNCSWACRAXYLMD-UHFFFAOYSA-N	WNCSWACRAXYLMD	CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O	CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O	AKOS033844333	['AKOS033844333', 'Z2277202606', '2-methyl-3-[methyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amino]butan-2-ol', '2-methyl-3-[methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)amino]butan-2-ol', 'AKOS033844333', '2-methyl-3-[methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)amino]butan-2-ol', None]	266.210661	1.48628	positive	enamdisc	pluskal_enamine_5010_M10_id
RPALRKCVVUZOJD-UHFFFAOYSA-N	RPALRKCVVUZOJD	CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1	CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1	AKOS033318851	['AKOS033318851', 'Z1411239690', '3-tert-butyl-N-(1-carbamoylpyrrolidin-3-yl)-1-phenyl-1H-pyrazole-4-carboxamide', 'AKOS033318851', '3-tert-butyl-N-(1-carbamoylpyrrolidin-3-yl)-1-phenyl-1H-pyrazole-4-carboxamide', None]	355.200825	1.75317	both	enamdisc	pluskal_enamine_5010_M10_id
FFQDVOJQHSEGDZ-UHFFFAOYSA-N	FFQDVOJQHSEGDZ	O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1	O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1	AKOS027227194	['AKOS027227194', '5-({[2-(4-fluorophenyl)cyclopropyl]formamido}methyl)thiophene-2-carboxylic acid', 'AKOS027227194', '5-({[2-(4-fluorophenyl)cyclopropyl]formamido}methyl)thiophene-2-carboxylic acid', None]	319.067843	2.841170000000001	negative	enamdisc	pluskal_enamine_5010_M10_id
HXIZEWBEQICRQC-UHFFFAOYSA-N	HXIZEWBEQICRQC	Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3c2cc(F)cc3)cn1	Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3c2cc(F)cc3)cn1	3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]propanamide	['3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]propanamide']	390.18559	3.0811400000000013	both	enamdisc	pluskal_enamine_5010_M10_id
IUKYGIOJDXXLPW-UHFFFAOYSA-N	IUKYGIOJDXXLPW	Cc1ccc(-n2cnnc2SCC(=O)N2CCC(C3CC3)C2)cc1	Cc1ccc(-n2cnnc2SCC(=O)N2CCC(C3CC3)C2)cc1	Z1545694302	['Z1545694302', '1-(3-cyclopropylpyrrolidin-1-yl)-2-{[4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one', 'Z1545694302', '1-(3-cyclopropylpyrrolidin-1-yl)-2-{[4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one', None]	342.151432	2.5735900000000003	positive	enamdisc	pluskal_enamine_5010_M10_id
HNHGGOGVHBFTDB-NSHDSACASA-N	HNHGGOGVHBFTDB	COc1cccc(-c2noc(N3CCCC3C(=O)O)n2)c1	COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1	Z2358732373	['Z2358732373', '(2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-2-carboxylic acid', 'Z2358732373', '(2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-2-carboxylic acid', None]	289.106256	0.5755599999999996	both	enamdisc	pluskal_enamine_5010_M10_id
KKJHGIGKGMRQEW-UHFFFAOYSA-N	KKJHGIGKGMRQEW	CCC(C)Cc1nc(CC(=O)NCc2ccccc2F)no1	CCC(C)Cc1nc(CC(=O)NCc2ccccc2F)no1	Z2159916225	['Z2159916225', 'N-[(2-fluorophenyl)methyl]-2-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]acetamide', 'Z2159916225', 'N-[(2-fluorophenyl)methyl]-2-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]acetamide', None]	305.153955	2.492070000000001	positive	enamdisc	pluskal_enamine_5010_M10_id
INMXHKQCIBKXQI-LWNNLKQOSA-N	INMXHKQCIBKXQI	O=S(=O)(NC1CC1c1ccccc1)C1CCOC1	O=S(=O)(N[C@@H]1C[C@H]1c1ccccc1)C1CCOC1	AKOS031629278	['AKOS031629278', 'Z1966879385', 'N-[(1R,2S)-2-phenylcyclopropyl]oxolane-3-sulfonamide', 'AKOS031629278', 'N-[(1R,2S)-2-phenylcyclopropyl]oxolane-3-sulfonamide', None]	267.092914	1.19609	missing	enamdisc	pluskal_enamine_5010_M11_id
FNGSOIQZITVIAP-UHFFFAOYSA-N	FNGSOIQZITVIAP	O=C(O)c1c2CN(C(=O)C3CC=CC3)CCc2c(F)cc1	O=C(O)c1c2CN(C(=O)C3CC=CC3)CCc2c(F)cc1	AKOS034018357	['AKOS034018357', 'Z2755499030', '2-(cyclopent-3-ene-1-carbonyl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid', 'AKOS034018357', '2-(cyclopent-3-ene-1-carbonyl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid', None]	289.111422	2.2106700000000004	both	enamdisc	pluskal_enamine_5010_M11_id
DHZCTOZEELMZDS-UHFFFAOYSA-N	DHZCTOZEELMZDS	CCOc1cccc(CC(=O)NC2CCC(=O)NC2(C)C)n1	CCOc1cccc(CC(=O)NC2CCC(=O)NC2(C)C)n1	AKOS033736313	['AKOS033736313', 'Z2020531193', 'N-(2,2-dimethyl-6-oxopiperidin-3-yl)-2-(6-ethoxypyridin-2-yl)acetamide', 'AKOS033736313', 'N-(2,2-dimethyl-6-oxopiperidin-3-yl)-2-(6-ethoxypyridin-2-yl)acetamide', None]	305.173942	0.6790800000000001	positive	enamdisc	pluskal_enamine_5010_M11_id
SUISVXVYBSBQPX-UHFFFAOYSA-N	SUISVXVYBSBQPX	CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1	CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1	AKOS033562868	"['AKOS033562868' 'Z1717445672'
 '3-(3-Hydroxy-3-methylpiperidin-1-yl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one']"	342.155513	2.22218	positive	enamdisc	pluskal_enamine_5010_M11_id
IUQGVYBVRBWVES-UHFFFAOYSA-N	IUQGVYBVRBWVES	CCn1cnnc1C1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1	CCn1cnnc1C1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1	AKOS033334692	['AKOS033334692', 'Z1428067476', '2-[4-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-phenyl-N-(propan-2-yl)acetamide', 'AKOS033334692', '2-[4-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-phenyl-N-(propan-2-yl)acetamide', None]	355.237211	2.48368	positive	enamdisc	pluskal_enamine_5010_M11_id
OKYRNQPXMZDVNY-UHFFFAOYSA-N	OKYRNQPXMZDVNY	CCC1CCc2c(C1)sc(NC(=O)CN(C)S(C)(=O)=O)n2	CCC1CCc2c(C1)sc(NC(=O)CN(C)S(C)(=O)=O)n2	Z512861130	['Z512861130', 'N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(N-methylmethanesulfonamido)acetamide', 'Z512861130', 'N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(N-methylmethanesulfonamido)acetamide', None]	331.102434	0.9978700000000004	both	enamdisc	pluskal_enamine_5010_M11_id
STQVIHXMGNSAPQ-UHFFFAOYSA-N	STQVIHXMGNSAPQ	CN(C(=O)c1ccc(S(C)(=O)=O)o1)C1CCc2ccccc21	CN(C(=O)c1ccc(S(C)(=O)=O)o1)C1CCc2ccccc21	Z1190395527	['Z1190395527', 'N-(2,3-dihydro-1H-inden-1-yl)-5-methanesulfonyl-N-methylfuran-2-carboxamide', 'Z1190395527', 'N-(2,3-dihydro-1H-inden-1-yl)-5-methanesulfonyl-N-methylfuran-2-carboxamide', None]	319.087829	2.1704600000000003	positive	enamdisc	pluskal_enamine_5010_M11_id
DRPOKTKAQDCCDZ-UHFFFAOYSA-N	DRPOKTKAQDCCDZ	COCC(C)Oc1c(S(=O)(=O)NC(=O)C2CCCOC2)cc(Cl)cc1	COCC(C)Oc1c(S(=O)(=O)NC(=O)C2CCCOC2)cc(Cl)cc1	Z1823889932	['Z1823889932', 'N-{5-chloro-2-[(1-methoxypropan-2-yl)oxy]benzenesulfonyl}oxane-3-carboxamide', 'Z1823889932', 'N-{5-chloro-2-[(1-methoxypropan-2-yl)oxy]benzenesulfonyl}oxane-3-carboxamide', None]	391.085636	1.41478	both	enamdisc	pluskal_enamine_5010_M11_id
ULWDQXXBJMOEDJ-UHFFFAOYSA-N	ULWDQXXBJMOEDJ	O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1	O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1	N-[(1-cyclopropylpiperidin-4-yl)methyl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide	['N-[(1-cyclopropylpiperidin-4-yl)methyl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide']	392.182396	3.195870000000002	positive	enamdisc	pluskal_enamine_5010_M12_id
DZBCIPKNUKSBHF-UHFFFAOYSA-N	DZBCIPKNUKSBHF	CNC(=O)NC(=O)CN1CCC(COc2ccccc2)CC1	CNC(=O)NC(=O)CN1CCC(COc2ccccc2)CC1	AKOS032977966	['AKOS032977966', 'Z1010937228', '3-methyl-1-{2-[4-(phenoxymethyl)piperidin-1-yl]acetyl}urea', 'AKOS032977966', '3-methyl-1-{2-[4-(phenoxymethyl)piperidin-1-yl]acetyl}urea', None]	305.173942	0.7705900000000003	positive	enamdisc	pluskal_enamine_5010_M12_id
HMPGAVHOXOFEHF-UHFFFAOYSA-N	HMPGAVHOXOFEHF	O=C(Cn1nc2ccccn2c1=O)N1CCCC1c1ccccc1Cl	O=C(Cn1nc2ccccn2c1=O)N1CCCC1c1ccccc1Cl	AKOS034555383	['AKOS034555383', '2-{2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one', 'AKOS034555383', '2-{2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one', None]	356.104003	3.144070000000002	positive	enamdisc	pluskal_enamine_5010_M12_id
JNORGMAQDXLBIN-UHFFFAOYSA-N	JNORGMAQDXLBIN	CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1	CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1	AKOS015050168	"['AKOS015050168' 'Z1267863691'
 '3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid']"	267.108228	2.0422	both	enamdisc	pluskal_enamine_5010_M12_id
AVFWHZZVHQGOMR-UHFFFAOYSA-N	AVFWHZZVHQGOMR	CC1COCCN(C(=O)c2cc(-c3ccccc3Cl)n[nH]2)C1	CC1COCCN(C(=O)c2cc(-c3ccccc3Cl)n[nH]2)C1	Z1510967325	['Z1510967325', '4-[5-(2-chlorophenyl)-1H-pyrazole-3-carbonyl]-6-methyl-1,4-oxazepane', 'Z1510967325', '4-[5-(2-chlorophenyl)-1H-pyrazole-3-carbonyl]-6-methyl-1,4-oxazepane', None]	319.108754	2.4038700000000004	both	enamdisc	pluskal_enamine_5010_M12_id
YFVSMZRFYVRJGR-UHFFFAOYSA-N	YFVSMZRFYVRJGR	COc1c(S(C)(=O)=O)ccc(C(C)NCC2(O)CCN(C)C2)c1	COc1c(S(C)(=O)=O)ccc(C(C)NCC2(O)CCN(C)C2)c1	AKOS033541270	['AKOS033541270', 'Z1687407413', '3-[[1-(3-Methoxy-4-methylsulfonylphenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol', '3-({[1-(4-methanesulfonyl-3-methoxyphenyl)ethyl]amino}methyl)-1-methylpyrrolidin-3-ol', 'AKOS033541270', '3-({[1-(4-methanesulfonyl-3-methoxyphenyl)ethyl]amino}methyl)-1-methylpyrrolidin-3-ol', None]	342.161328	0.1907700000000003	positive	enamdisc	pluskal_enamine_5010_M12_id
OQRIRMFZDRFNHL-UHFFFAOYSA-N	OQRIRMFZDRFNHL	Cc1ccccc1CC(C)NS(=O)(=O)c1ccccc1	Cc1ccccc1CC(C)NS(=O)(=O)c1ccccc1	N-[1-(2-methylphenyl)propan-2-yl]benzenesulfonamide	['N-[1-(2-methylphenyl)propan-2-yl]benzenesulfonamide' 'Z736637446']	289.11365	2.6870900000000004	missing	enamdisc	pluskal_enamine_5010_M12_id
CLKJVDAUSAKYJF-NEPJUHHUSA-N	CLKJVDAUSAKYJF	Cc1c(N2C(=O)C3CC(O)CN3C2=O)nnn1-c1ccc(F)cc1	Cc1c(N2C(=O)[C@@H]3C[C@@H](O)CN3C2=O)nnn1-c1ccc(F)cc1	Z2983966756	['Z2983966756', '(6R,7aS)-2-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-6-hydroxy-hexahydro-1H-pyrrolo[1,2-c]imidazole-1,3-dione', 'Z2983966756', '(6R,7aS)-2-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-6-hydroxy-hexahydro-1H-pyrrolo[1,2-c]imidazole-1,3-dione', None]	331.108068	-0.0087099999999999	both	enamdisc	pluskal_enamine_5010_M12_id
ACWNCXLRNBKDEE-UHFFFAOYSA-N	ACWNCXLRNBKDEE	CC(NC(=O)c1cn2cncc2cc1)c1cc(OC(F)F)ccc1	CC(NC(=O)c1cn2cncc2cc1)c1cc(OC(F)F)ccc1	Z2032525843	['Z2032525843', 'N-{1-[3-(difluoromethoxy)phenyl]ethyl}imidazo[1,5-a]pyridine-6-carboxamide', 'Z2032525843', 'N-{1-[3-(difluoromethoxy)phenyl]ethyl}imidazo[1,5-a]pyridine-6-carboxamide', None]	331.113233	2.6406600000000013	both	enamdisc	pluskal_enamine_5010_M13_id
ZEJFNCHORZPJGB-UHFFFAOYSA-N	ZEJFNCHORZPJGB	COCC1(O)CCN(C(=O)c2coc3ccccc23)CC1	COCC1(O)CCN(C(=O)c2coc3ccccc23)CC1	AKOS033403347	['AKOS033403347', 'Z1531377244', '1-(1-benzofuran-3-carbonyl)-4-(methoxymethyl)piperidin-4-ol', 'AKOS033403347', '1-(1-benzofuran-3-carbonyl)-4-(methoxymethyl)piperidin-4-ol', None]	289.131408	1.5631700000000002	positive	enamdisc	pluskal_enamine_5010_M13_id
CSXPUWWQLATRBN-UHFFFAOYSA-N	CSXPUWWQLATRBN	O=C(C1CCCO1)N1CCC(c2n[nH]c(=O)o2)CC1	O=C(C1CCCO1)N1CCC(c2n[nH]c(=O)o2)CC1	Z2027231616	['Z2027231616', '5-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2,3-dihydro-1,3,4-oxadiazol-2-one', 'Z2027231616', '5-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2,3-dihydro-1,3,4-oxadiazol-2-one', None]	267.121906	1.09308	positive	enamdisc	pluskal_enamine_5010_M13_id
BVCHCKJVYBHPKK-ZVAWYAOSSA-N	BVCHCKJVYBHPKK	CCC(NCC(O)c1ccc(Cl)cc1)c1ccc(OC)cc1	CCC(NC[C@H](O)c1ccc(Cl)cc1)c1ccc(OC)cc1	Z1578723276	['Z1578723276', '(1R)-1-(4-chlorophenyl)-2-{[1-(4-methoxyphenyl)propyl]amino}ethan-1-ol', 'Z1578723276', '(1R)-1-(4-chlorophenyl)-2-{[1-(4-methoxyphenyl)propyl]amino}ethan-1-ol', None]	319.133907	3.551070000000003	positive	enamdisc	pluskal_enamine_5010_M13_id
ZVNODPXHQUFISI-UHFFFAOYSA-N	ZVNODPXHQUFISI	Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1	Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1	Z2836700728	['Z2836700728', 'N-(3,5-dimethylphenyl)-2-[3-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-1-yl]acetamide', 'Z2836700728', 'N-(3,5-dimethylphenyl)-2-[3-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)pyrrolidin-1-yl]acetamide', None]	342.169191	2.36308	both	enamdisc	pluskal_enamine_5010_M13_id
GKZHEQFEUYQACT-UHFFFAOYSA-N	GKZHEQFEUYQACT	COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1	COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1	Z2224446653	['Z2224446653', '3-chloro-5-methoxy-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide', 'Z2224446653', '3-chloro-5-methoxy-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide', None]	356.104003	2.15435	both	enamdisc	pluskal_enamine_5010_M13_id
NMSRKHLALJXMMR-UHFFFAOYSA-N	NMSRKHLALJXMMR	CCn1c(CN(C)C2CCCN(c3ccccc3)C2)nc2c1ccc(C(=O)O)c2	CCn1c(CN(C)C2CCCN(c3ccccc3)C2)nc2c1ccc(C(=O)O)c2	Z2482791201	['Z2482791201', '1-ethyl-2-{[methyl(1-phenylpiperidin-3-yl)amino]methyl}-1H-1,3-benzodiazole-5-carboxylic acid', 'Z2482791201', '1-ethyl-2-{[methyl(1-phenylpiperidin-3-yl)amino]methyl}-1H-1,3-benzodiazole-5-carboxylic acid', None]	392.221226	2.936750000000001	positive	enamdisc	pluskal_enamine_5010_M13_id
YCQLNPIBPJOMSY-UHFFFAOYSA-N	YCQLNPIBPJOMSY	CNC(=O)CN1CCC(NC(=O)Nc2cc(C)ncc2)CC1	CNC(=O)CN1CCC(NC(=O)Nc2cc(C)ncc2)CC1	Z1560488779	['Z1560488779', 'N-methyl-2-(4-{[(2-methylpyridin-4-yl)carbamoyl]amino}piperidin-1-yl)acetamide', 'Z1560488779', 'N-methyl-2-(4-{[(2-methylpyridin-4-yl)carbamoyl]amino}piperidin-1-yl)acetamide', None]	305.185175	0.2866000000000008	both	enamdisc	pluskal_enamine_5010_M13_id
OHASEPLYTIGSIU-ZIAGYGMSSA-N	OHASEPLYTIGSIU	Cc1c(C(=O)N2CCN(C(=O)c3c(C)cn[nH]3)C3CCCCC32)[nH]nc1	Cc1c(C(=O)N2CCN(C(=O)c3c(C)cn[nH]3)[C@@H]3CCCC[C@H]32)[nH]nc1	Z3057354991	['Z3057354991', 'rac-(4aR,8aR)-1,4-bis(4-methyl-1H-pyrazole-3-carbonyl)-decahydroquinoxaline', 'Z3057354991', 'rac-(4aR,8aR)-1,4-bis(4-methyl-1H-pyrazole-3-carbonyl)-decahydroquinoxaline', None]	356.196074	1.4401999999999997	both	enamdisc	pluskal_enamine_5010_M14_id
YPMQILFMOILXRP-UHFFFAOYSA-N	YPMQILFMOILXRP	O=C(NCC1=CCCCC1)NC1CCN(C(=O)C2CC2)CC1	O=C(NCC1=CCCCC1)NC1CCN(C(=O)C2CC2)CC1	AKOS032018062	['AKOS032018062', 'Z2290511307', '3-[(cyclohex-1-en-1-yl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)urea', 'AKOS032018062', '3-[(cyclohex-1-en-1-yl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)urea', None]	305.210327	2.1869999999999994	both	enamdisc	pluskal_enamine_5010_M14_id
LDVCFEZODVEBKX-UHFFFAOYSA-N	LDVCFEZODVEBKX	COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1	COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1	AKOS033831428	"['AKOS033831428' 'Z2255577403'
 'N-[1-(2-methoxyethyl)piperidin-3-yl]thieno[2,3-c]pyridine-2-carboxamide']"	319.135448	1.6537699999999995	both	enamdisc	pluskal_enamine_5010_M14_id
DAZVDHJFUYHCEC-UHFFFAOYSA-N	DAZVDHJFUYHCEC	C=CCN(C(=O)CC1C=CS(=O)(=O)C1)C1CCc2ccccc21	C=CCN(C(=O)CC1C=CS(=O)(=O)C1)C1CCc2ccccc21	Z444171184	['Z444171184', 'N-(2,3-dihydro-1H-inden-1-yl)-2-(1,1-dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)-N-(prop-2-en-1-yl)acetamide', 'Z444171184', 'N-(2,3-dihydro-1H-inden-1-yl)-2-(1,1-dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)-N-(prop-2-en-1-yl)acetamide', None]	331.124215	2.5274800000000006	positive	enamdisc	pluskal_enamine_5010_M14_id
YHUAYXJMPJFGEY-UHFFFAOYSA-N	YHUAYXJMPJFGEY	COC1C2CC3CN(c4c([N+](=O)[O-])cc(C)cn4)C1C3C2	COC1C2CC3CN(c4c([N+](=O)[O-])cc(C)cn4)C1C3C2	AKOS033760100	['AKOS033760100', 'Z2094321917', '2-methoxy-4-(5-methyl-3-nitropyridin-2-yl)-4-azatricyclo[4.2.1.0,3,7]nonane', 'AKOS033760100', '2-methoxy-4-(5-methyl-3-nitropyridin-2-yl)-4-azatricyclo[4.2.1.0,3,7]nonane', None]	289.142641	1.3418900000000002	positive	enamdisc	pluskal_enamine_5010_M14_id
WJVUFIGGUFQLKW-UHFFFAOYSA-N	WJVUFIGGUFQLKW	O=C(NCc1ccccc1)C1OCCc2ccccc21	O=C(NCc1ccccc1)C1OCCc2ccccc21	N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide	['N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide', 'N-Benzylisochromane-1-carboxamide', 'AKOS005600038', 'Z1493065417', '889953-33-7', 'N-benzyl-3,4-dihydro-1H-2-benzopyran-1-carboxamide', 'N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide', 'N-benzyl-3,4-dihydro-1H-2-benzopyran-1-carboxamide', None]	267.125929	2.4526700000000003	positive	enamdisc	pluskal_enamine_5010_M14_id
FSTPUYMUHPQJRH-UHFFFAOYSA-N	FSTPUYMUHPQJRH	O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1	O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1	Z1549164849	['Z1549164849', '2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-phenyloxan-4-yl)methyl]acetamide', 'Z1549164849', '2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-phenyloxan-4-yl)methyl]acetamide', None]	393.089849	3.7819800000000026	negative	enamdisc	pluskal_enamine_5010_M14_id
RWMDUCMEDMHVDG-UHFFFAOYSA-N	RWMDUCMEDMHVDG	CC(C)Oc1c(C(N)=O)cc(NC(=O)c2nn(C)c(C3CC3)c2)cc1	CC(C)Oc1c(C(N)=O)cc(NC(=O)c2nn(C)c(C3CC3)c2)cc1	AKOS033689958	['AKOS033689958', 'Z1954788065', 'N-(3-carbamoyl-4-propan-2-yloxyphenyl)-5-cyclopropyl-1-methylpyrazole-3-carboxamide', 'N-[3-carbamoyl-4-(propan-2-yloxy)phenyl]-5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxamide', 'AKOS033689958', 'N-[3-carbamoyl-4-(propan-2-yloxy)phenyl]-5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxamide', None]	342.169191	1.4287499999999993	positive	enamdisc	pluskal_enamine_5010_M14_id
HLUQAERDRUPJCS-UHFFFAOYSA-N	HLUQAERDRUPJCS	Cc1c(NC(=O)c2cccn(C)c2=O)ccc(-c2nc3c(ccc(F)c3)s2)c1	Cc1c(NC(=O)c2cccn(C)c2=O)ccc(-c2nc3c(ccc(F)c3)s2)c1	Z1651902343	['Z1651902343', 'N-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide', 'Z1651902343', 'N-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide', None]	393.094726	3.9632400000000025	positive	enamdisc	pluskal_enamine_5010_M15_id
HYJMMZXQYVUCAC-UHFFFAOYSA-N	HYJMMZXQYVUCAC	CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1	CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1	Z1531876344	"['Z1531876344', ""N-(1-carbamoyl-4,4-dimethylcyclohexyl)-2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-carboxamide"", 'Z1531876344', ""N-(1-carbamoyl-4,4-dimethylcyclohexyl)-2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-3'-carboxamide"", None]"	356.209993	2.15018	both	enamdisc	pluskal_enamine_5010_M15_id
KKWQCQSWUXLBEA-UHFFFAOYSA-N	KKWQCQSWUXLBEA	CC1CCCCC1CC(=O)N1CCCC(Cc2n[nH]nn2)C1	CC1CCCCC1CC(=O)N1CCCC(Cc2n[nH]nn2)C1	AKOS034074393	['AKOS034074393', 'Z2900719216', '2-(2-methylcyclohexyl)-1-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]ethanone', '2-(2-methylcyclohexyl)-1-{3-[(1H-1,2,3,4-tetrazol-5-yl)methyl]piperidin-1-yl}ethan-1-one', 'AKOS034074393', '2-(2-methylcyclohexyl)-1-{3-[(1H-1,2,3,4-tetrazol-5-yl)methyl]piperidin-1-yl}ethan-1-one', None]	305.22156	2.14249	both	enamdisc	pluskal_enamine_5010_M15_id
YBNFTJAIPSTBCC-UHFFFAOYSA-N	YBNFTJAIPSTBCC	O=C(NCc1ccccc1)C1CCOc2ccccc21	O=C(NCc1ccccc1)C1CCOc2ccccc21	AKOS027536994	['AKOS027536994', 'Z1096208071', 'N-benzyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide', 'AKOS027536994', 'N-benzyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide', None]	267.125929	2.29727	positive	enamdisc	pluskal_enamine_5010_M15_id
VLVFXZZCZUEBNO-MBNYWOFBSA-N	VLVFXZZCZUEBNO	CN(C(=O)C1CCC(=O)N1)C1CCOC1c1cnccc1	CN(C(=O)[C@H]1CCC(=O)N1)[C@H]1CCO[C@@H]1c1cnccc1	Z2064281986	['Z2064281986', '(2R)-N-methyl-5-oxo-N-[(2R,3S)-2-(pyridin-3-yl)oxolan-3-yl]pyrrolidine-2-carboxamide', 'Z2064281986', '(2R)-N-methyl-5-oxo-N-[(2R,3S)-2-(pyridin-3-yl)oxolan-3-yl]pyrrolidine-2-carboxamide', None]	289.142641	0.59389	positive	enamdisc	pluskal_enamine_5010_M15_id
COUIZQATSBABEJ-UHFFFAOYSA-N	COUIZQATSBABEJ	C=CCN1C(=O)N(c2ccc(C#N)cc2)C(=O)C1Cc1ccccc1	C=CCN1C(=O)N(c2ccc(C#N)cc2)C(=O)C1Cc1ccccc1	Z1868668697	['Z1868668697', '4-[4-benzyl-2,5-dioxo-3-(prop-2-en-1-yl)imidazolidin-1-yl]benzonitrile', 'Z1868668697', '4-[4-benzyl-2,5-dioxo-3-(prop-2-en-1-yl)imidazolidin-1-yl]benzonitrile', None]	331.132077	2.634150000000001	missing	enamdisc	pluskal_enamine_5010_M15_id
UGQRMBSINHGXGI-UHFFFAOYSA-N	UGQRMBSINHGXGI	COc1ccccc1N1CCC(NC(=O)Cc2ccccc2F)CC1	COc1ccccc1N1CCC(NC(=O)Cc2ccccc2F)CC1	AKOS034729008	"['AKOS034729008' 'Z955722564'
 '2-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)piperidin-4-yl]acetamide']"	342.174356	2.26427	positive	enamdisc	pluskal_enamine_5010_M15_id
VTFFSGRXTIYPAS-UHFFFAOYSA-N	VTFFSGRXTIYPAS	Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N	Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N	Z3402461146	['Z3402461146', '6-amino-5-methyl-N-(4-phenylbutan-2-yl)pyridine-3-sulfonamide', 'Z3402461146', '6-amino-5-methyl-N-(4-phenylbutan-2-yl)pyridine-3-sulfonamide', None]	319.135448	1.6737799999999998	both	enamdisc	pluskal_enamine_5010_M15_id
LZHBWPKAKQVVBP-KRWDZBQOSA-N	LZHBWPKAKQVVBP	O=C(NCCc1c[nH]c2ccccc12)N1CCCC1CN1CCOCC1	O=C(NCCc1c[nH]c2ccccc12)N1CCC[C@H]1CN1CCOCC1	Z2182128451	['Z2182128451', '(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(morpholin-4-yl)methyl]pyrrolidine-1-carboxamide', 'Z2182128451', '(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(morpholin-4-yl)methyl]pyrrolidine-1-carboxamide', None]	356.221226	1.73347	both	enamdisc	pluskal_enamine_5010_M16_id
KHJDZTOBDNVYKU-AWKYBWMHSA-N	KHJDZTOBDNVYKU	Cc1nn2CC(NC(=O)N3CCC(Oc4ccncc4)C3)CCc2n1	Cc1nn2CC(NC(=O)N3CC[C@@H](Oc4ccncc4)C3)CCc2n1	AKOS034803304	['AKOS034803304', 'Z1920317899', '(3R)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-pyridin-4-yloxypyrrolidine-1-carboxamide', '(3R)-N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-3-(pyridin-4-yloxy)pyrrolidine-1-carboxamide', 'AKOS034803304', '(3R)-N-{2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-3-(pyridin-4-yloxy)pyrrolidine-1-carboxamide', None]	342.180424	0.5873900000000001	both	enamdisc	pluskal_enamine_5010_M16_id
OZQICFVICGJFIP-UHFFFAOYSA-N	OZQICFVICGJFIP	O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O	O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O	Z1993675704	"['Z1993675704', ""4-{[1,1'-biphenyl]-4-carbonyl}-4-azatricyclo[4.2.1.0,3,7]nonan-2-ol"", 'Z1993675704', ""4-{[1,1'-biphenyl]-4-carbonyl}-4-azatricyclo[4.2.1.0,3,7]nonan-2-ol"", None]"	319.157229	2.760170000000001	positive	enamdisc	pluskal_enamine_5010_M16_id
FHFVUERGYNEVMG-UHFFFAOYSA-N	FHFVUERGYNEVMG	Cc1c(N2C(=O)CN(CC(C)C)C2=O)cc(C(N)=O)cc1	Cc1c(N2C(=O)CN(CC(C)C)C2=O)cc(C(N)=O)cc1	Z2983905176	"['Z2983905176'
 '4-Methyl-3-[3-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]benzamide']"	289.142641	1.02849	positive	enamdisc	pluskal_enamine_5010_M16_id
SMILCGHEEOEHDP-UHFFFAOYSA-N	SMILCGHEEOEHDP	O=C(c1c2ccoc2c(F)cc1)N1CCCC(N2CCNC2=O)C1	O=C(c1c2ccoc2c(F)cc1)N1CCCC(N2CCNC2=O)C1	AKOS034088445	"['AKOS034088445' 'Z2950170785'
 '1-[1-(7-Fluoro-1-benzofuran-4-carbonyl)piperidin-3-yl]imidazolidin-2-one']"	331.13322	1.7185699999999997	positive	enamdisc	pluskal_enamine_5010_M16_id
BSKANAGJGXTMLP-UHFFFAOYSA-N	BSKANAGJGXTMLP	CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F	CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F	AKOS010046574	['AKOS010046574', 'Z594161572', '2-[butan-2-yl-[2-(2-fluorophenyl)acetyl]amino]acetic acid', '2-[N-(butan-2-yl)-2-(2-fluorophenyl)acetamido]acetic acid', 'AKOS010046574', '2-[N-(butan-2-yl)-2-(2-fluorophenyl)acetamido]acetic acid', None]	267.127072	2.0251899999999994	both	enamdisc	pluskal_enamine_5010_M16_id
LUSSWYJZWJLFPF-UHFFFAOYSA-N	LUSSWYJZWJLFPF	Cn1nc(C(=O)NC(c2cnccc2)C2CC2)cc1C(F)F	Cn1nc(C(=O)NC(c2cnccc2)C2CC2)cc1C(F)F	AKOS034094596	['AKOS034094596', 'Z2958080514', 'N-[cyclopropyl(pyridin-3-yl)methyl]-5-(difluoromethyl)-1-methylpyrazole-3-carboxamide', 'N-[cyclopropyl(pyridin-3-yl)methyl]-5-(difluoromethyl)-1-methyl-1H-pyrazole-3-carboxamide', 'AKOS034094596', 'N-[cyclopropyl(pyridin-3-yl)methyl]-5-(difluoromethyl)-1-methyl-1H-pyrazole-3-carboxamide', None]	306.129218	2.46967	positive	enamdisc	pluskal_enamine_5010_M16_id
QIHQWAXDTDKKNY-NRFANRHFSA-N	QIHQWAXDTDKKNY	Cc1cc2c(cc1)CCCC2NC(=O)NC1CCN(c2nc(C)nc(C)c2)CC1	Cc1cc2c(cc1)CCC[C@@H]2NC(=O)NC1CCN(c2nc(C)nc(C)c2)CC1	Z2116955999	['Z2116955999', '1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea', 'Z2116955999', '1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea', None]	393.252861	3.093300000000002	both	enamdisc	pluskal_enamine_5010_M16_id
XPEDVBPSBHILGG-UHFFFAOYSA-N	XPEDVBPSBHILGG	CCS(=O)(=O)NCCN1CC(=O)NC2CCCCC21	CCS(=O)(=O)NCCN1CC(=O)NC2CCCCC21	AKOS033319661	['AKOS033319661', 'Z1411898490', 'N-[2-(3-oxo-decahydroquinoxalin-1-yl)ethyl]ethane-1-sulfonamide', 'AKOS033319661', 'N-[2-(3-oxo-decahydroquinoxalin-1-yl)ethyl]ethane-1-sulfonamide', None]	289.146013	-0.3312999999999988	positive	enamdisc	pluskal_enamine_5010_M17_id
QQSXRHOVPFKBKM-UHFFFAOYSA-N	QQSXRHOVPFKBKM	O=C(NC1CCN(CCc2ccccc2)CC1)N1CCN(c2ccccn2)CC1	O=C(NC1CCN(CCc2ccccc2)CC1)N1CCN(c2ccccn2)CC1	N-[1-(2-phenylethyl)piperidin-4-yl]-4-(pyridin-2-yl)piperazine-1-carboxamide	['N-[1-(2-phenylethyl)piperidin-4-yl]-4-(pyridin-2-yl)piperazine-1-carboxamide']	393.252861	2.1849799999999995	positive	enamdisc	pluskal_enamine_5010_M17_id
GZSOEVJDBPDUAO-PKOBYXMFSA-N	GZSOEVJDBPDUAO	O=C(Cc1c[nH]c2ccccc12)NC1c2ccccc2CC1O	O=C(Cc1c[nH]c2ccccc12)N[C@@H]1c2ccccc2C[C@@H]1O	SCHEMBL14261371	"['SCHEMBL14261371' 'AKOS034828293' 'Z827254912'
 'N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1H-indol-3-yl)acetamide']"	306.136828	1.89235	both	enamdisc	pluskal_enamine_5010_M17_id
QWMLAHANKLWZEI-UHFFFAOYSA-N	QWMLAHANKLWZEI	O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1	O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1	AKOS034141010	['AKOS034141010', 'Z3071567571', 'N-[(2-imidazol-1-ylphenyl)methyl]-1-spiro[2.3]hexan-5-ylmethanesulfonamide', 'N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-{spiro[2.3]hexan-5-yl}methanesulfonamide', 'AKOS034141010', 'N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-{spiro[2.3]hexan-5-yl}methanesulfonamide', None]	331.135448	2.2371800000000004	both	enamdisc	pluskal_enamine_5010_M17_id
LMARTGYUXQVCAL-UHFFFAOYSA-N	LMARTGYUXQVCAL	CC(C)(C)C(=O)Nc1ncc(C2CCNCC2)s1	CC(C)(C)C(=O)Nc1ncc(C2CCNCC2)s1	AKOS026943189	['AKOS026943189', 'Z2378680182', '2,2-dimethyl-N-[5-(piperidin-4-yl)-1,3-thiazol-2-yl]propanamide', 'AKOS026943189', '2,2-dimethyl-N-[5-(piperidin-4-yl)-1,3-thiazol-2-yl]propanamide', None]	267.140533	2.1593800000000005	positive	enamdisc	pluskal_enamine_5010_M17_id
BFPQZHXNOHRJPZ-UHFFFAOYSA-N	BFPQZHXNOHRJPZ	Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1	Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1	Z2187656210	['Z2187656210', '{1-[1-(cyclopentylmethyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]-4,4-difluoropiperidin-3-yl}methanol', 'Z2187656210', '{1-[1-(cyclopentylmethyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]-4,4-difluoropiperidin-3-yl}methanol', None]	342.186732	1.7569999999999997	positive	enamdisc	pluskal_enamine_5010_M17_id
ROYDSJNZBVGRBR-UHFFFAOYSA-N	ROYDSJNZBVGRBR	CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1	CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1	Z813822384	"['Z813822384'
 '1-(1-Acetylpiperidin-4-yl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea']"	319.189592	1.1161799999999995	both	enamdisc	pluskal_enamine_5010_M17_id
DBWSLMMIGSGZBM-UHFFFAOYSA-N	DBWSLMMIGSGZBM	CCNC(=O)CCCC(=O)N1CCCC(c2nc3c(cc(C)cc3)[nH]2)C1	CCNC(=O)CCCC(=O)N1CCCC(c2nc3c(cc(C)cc3)[nH]2)C1	Z1131269666	['Z1131269666', 'N-ethyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-5-oxopentanamide', 'N-ethyl-5-[3-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5-oxopentanamide', 'Z1131269666', 'N-ethyl-5-[3-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5-oxopentanamide', None]	356.221226	2.34588	both	enamdisc	pluskal_enamine_5010_M17_id
SPVPCMBJTJSVDO-UHFFFAOYSA-N	SPVPCMBJTJSVDO	O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1	O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1	AKOS033870980	['AKOS033870980', 'Z2353354397', '2-[1-[(1,1-Dioxothian-2-yl)methylcarbamoyl]piperidin-4-yl]benzoic acid', '2-(1-{[(1,1-dioxo-1lambda6-thian-2-yl)methyl]carbamoyl}piperidin-4-yl)benzoic acid', 'AKOS033870980', '2-(1-{[(1,1-dioxo-1lambda6-thian-2-yl)methyl]carbamoyl}piperidin-4-yl)benzoic acid', None]	394.156243	2.13168	both	enamdisc	pluskal_enamine_5010_M18_id
DBWKUCHFXFQJQN-UHFFFAOYSA-N	DBWKUCHFXFQJQN	CC(C)n1ccc(CC(=O)N2CCCC(N3CCNC3=O)C2)n1	CC(C)n1ccc(CC(=O)N2CCCC(N3CCNC3=O)C2)n1	AKOS033227156	['AKOS033227156', 'Z1273698910', '1-(1-{2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetyl}piperidin-3-yl)imidazolidin-2-one', 'AKOS033227156', '1-(1-{2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetyl}piperidin-3-yl)imidazolidin-2-one', None]	319.200825	0.9679899999999996	positive	enamdisc	pluskal_enamine_5010_M18_id
UNLZCZAZZBNHNO-UHFFFAOYSA-N	UNLZCZAZZBNHNO	COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1	COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1	AKOS034023419	['AKOS034023419', 'Z2768783866', 'Methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'methyl 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', 'AKOS034023419', 'methyl 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate', None]	289.153875	0.6562999999999994	positive	enamdisc	pluskal_enamine_5010_M18_id
RQLQNXCZFFHPJE-UHFFFAOYSA-N	RQLQNXCZFFHPJE	CCc1nn(C)cc1NS(=O)(=O)c1c(Cl)cc2OCCOc2c1	CCc1nn(C)cc1NS(=O)(=O)c1c(Cl)cc2OCCOc2c1	AKOS033444507	['AKOS033444507', '7-chloro-N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide', 'AKOS033444507', '7-chloro-N-(3-ethyl-1-methyl-1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide', None]	357.055005	0.7397500000000004	positive	enamdisc	pluskal_enamine_5010_M18_id
UEUCLKQFWCITOR-UHFFFAOYSA-N	UEUCLKQFWCITOR	Cc1ccc(-n2nnc(CC(=O)N3CCCC3C(C)(C)O)c2C)cc1	Cc1ccc(-n2nnc(CC(=O)N3CCCC3C(C)(C)O)c2C)cc1	Z1550262719	['Z1550262719', '1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]ethan-1-one', 'Z1550262719', '1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]ethan-1-one', None]	342.205576	1.8344	positive	enamdisc	pluskal_enamine_5010_M18_id
HGQCREIARNMBRB-UHFFFAOYSA-N	HGQCREIARNMBRB	CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1	CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1	SCHEMBL13044542	['SCHEMBL13044542', 'AKOS014756870', 'Z1259334643', '2-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetic acid', 'SCHEMBL13044542', '2-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetic acid', None]	268.097855	1.6583899999999996	both	enamdisc	pluskal_enamine_5010_M18_id
QKNGBIOEOVRDLB-UHFFFAOYSA-N	QKNGBIOEOVRDLB	CC(C)Oc1nccc(CNC(=O)c2c(C3CCCO3)ocn2)c1	CC(C)Oc1nccc(CNC(=O)c2c(C3CCCO3)ocn2)c1	Z1500110553	['Z1500110553', '5-(oxolan-2-yl)-N-{[2-(propan-2-yloxy)pyridin-4-yl]methyl}-1,3-oxazole-4-carboxamide', 'Z1500110553', '5-(oxolan-2-yl)-N-{[2-(propan-2-yloxy)pyridin-4-yl]methyl}-1,3-oxazole-4-carboxamide', None]	331.153206	2.01176	positive	enamdisc	pluskal_enamine_5010_M18_id
RTNCCACDYFZOGS-UHFFFAOYSA-N	RTNCCACDYFZOGS	CNC1(CNC(=O)Nc2cc(NC(=O)OC)ccc2)CCC1	CNC1(CNC(=O)Nc2cc(NC(=O)OC)ccc2)CCC1	AKOS034124375	['AKOS034124375', 'Z3016333404', 'methyl N-[3-[[1-(methylamino)cyclobutyl]methylcarbamoylamino]phenyl]carbamate', 'methyl N-{3-[({[1-(methylamino)cyclobutyl]methyl}carbamoyl)amino]phenyl}carbamate', 'AKOS034124375', 'methyl N-{3-[({[1-(methylamino)cyclobutyl]methyl}carbamoyl)amino]phenyl}carbamate', None]	306.169191	1.36728	both	enamdisc	pluskal_enamine_5010_M18_id
NUJMISQUKYBNLR-UHFFFAOYSA-N	NUJMISQUKYBNLR	N#Cc1cc(Cl)c(C(=O)N2CCCC(c3ccc(F)cc3)CC2)nc1	N#Cc1cc(Cl)c(C(=O)N2CCCC(c3ccc(F)cc3)CC2)nc1	Z1617180737	['Z1617180737', '5-chloro-6-[4-(4-fluorophenyl)azepane-1-carbonyl]pyridine-3-carbonitrile', 'Z1617180737', '5-chloro-6-[4-(4-fluorophenyl)azepane-1-carbonyl]pyridine-3-carbonitrile', None]	357.104418	3.991550000000003	missing	enamdisc	pluskal_enamine_5010_M19_id
CLEYQUKLTXIIMT-UHFFFAOYSA-N	CLEYQUKLTXIIMT	CC(C)C(=O)Nc1nccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1	CC(C)C(=O)Nc1nccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1	Z2217589697	['Z2217589697', 'N-{4-[4-(1,1-dioxo-1lambda6-thiolan-3-yl)piperazine-1-carbonyl]pyridin-2-yl}-2-methylpropanamide', 'Z2217589697', 'N-{4-[4-(1,1-dioxo-1lambda6-thiolan-3-yl)piperazine-1-carbonyl]pyridin-2-yl}-2-methylpropanamide', None]	394.167476	0.1856800000000018	both	enamdisc	pluskal_enamine_5010_M19_id
APLKFYXFYZCFNJ-CJNGLKHVSA-N	APLKFYXFYZCFNJ	Cc1cnc(NCC2CC(=O)N(C(C)(C)C)C2c2cn(C)nc2)nc1	Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1	rac-(4R,5S)-1-tert-butyl-5-(1-methyl-1H-pyrazol-4-yl)-4-{[(5-methylpyrimidin-2-yl)amino]methyl}pyrrolidin-2-one	['rac-(4R,5S)-1-tert-butyl-5-(1-methyl-1H-pyrazol-4-yl)-4-{[(5-methylpyrimidin-2-yl)amino]methyl}pyrrolidin-2-one']	342.216809	1.828689999999999	positive	enamdisc	pluskal_enamine_5010_M19_id
ZZCDLQHBMAGBCZ-ZDUSSCGKSA-N	ZZCDLQHBMAGBCZ	CNC(=O)C(CC(C)C)NC(=O)c1ccc(-c2ccco2)[nH]c1=O	CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccco2)[nH]c1=O	Z1518801581	['Z1518801581', '(2S)-2-{[6-(furan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl]formamido}-N,4-dimethylpentanamide', 'Z1518801581', '(2S)-2-{[6-(furan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl]formamido}-N,4-dimethylpentanamide', None]	331.153206	1.99056	both	enamdisc	pluskal_enamine_5010_M19_id
MYTXMYXJGILPBX-UHFFFAOYSA-N	MYTXMYXJGILPBX	COc1cc(Cl)c(S(=O)(=O)n2ccc(C)n2)cc1Cl	COc1cc(Cl)c(S(=O)(=O)n2ccc(C)n2)cc1Cl	1-(2,5-dichloro-4-methoxybenzenesulfonyl)-3-methyl-1H-pyrazole	"['1-(2,5-dichloro-4-methoxybenzenesulfonyl)-3-methyl-1H-pyrazole'
 '957493-15-1' '1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpyrazole'
 'AKOS002287485' 'Z57705008']"	319.978919	2.11879	positive	enamdisc	pluskal_enamine_5010_M19_id
MULQHQGDTUMCAW-UHFFFAOYSA-N	MULQHQGDTUMCAW	CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1	CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1	Z1554028308	['Z1554028308', '{2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propanoyl}urea', 'Z1554028308', '{2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propanoyl}urea', None]	306.180424	0.33548	positive	enamdisc	pluskal_enamine_5010_M19_id
HRDBDYICWJCZKW-YUMQZZPRSA-N	HRDBDYICWJCZKW	Nc1ncc2CN(C(=O)C3CC3C(F)F)CCc2n1	Nc1ncc2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CCc2n1	6-[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine	['6-[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine']	268.113568	0.3546699999999996	positive	enamdisc	pluskal_enamine_5010_M19_id
DZZFNZIFUGMJNE-UHFFFAOYSA-N	DZZFNZIFUGMJNE	COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1	COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1	Z2505549574	['Z2505549574', '8-[4-(2-methoxyethyl)piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one', '8-[4-(2-methoxyethyl)piperazin-1-yl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one', 'Z2505549574', '8-[4-(2-methoxyethyl)piperazin-1-yl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one', None]	289.153875	0.177360000000001	both	enamdisc	pluskal_enamine_5010_M19_id
ZNMKRPQVLHSOND-UHFFFAOYSA-N	ZNMKRPQVLHSOND	CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2	CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2	Z2618117318	['Z2618117318', '5-[2-(propan-2-yloxy)phenyl]-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one', 'Z2618117318', '5-[2-(propan-2-yloxy)phenyl]-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one', None]	268.121178	1.7526499999999998	positive	enamdisc	pluskal_enamine_5010_M20_id
HLQNRLMGKWFSJI-LLVKDONJSA-N	HLQNRLMGKWFSJI	CC1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1	C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1	Z2982744273	['Z2982744273', '[4-[4-[[(3R)-3-methylmorpholin-4-yl]methyl]triazol-1-yl]pyridin-2-yl]methanol', '[4-(4-{[(3R)-3-methylmorpholin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)pyridin-2-yl]methanol', 'Z2982744273', '[4-(4-{[(3R)-3-methylmorpholin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)pyridin-2-yl]methanol', None]	289.153875	0.0758699999999997	both	enamdisc	pluskal_enamine_5010_M20_id
DJSGICYCWCNKOX-UHFFFAOYSA-N	DJSGICYCWCNKOX	COc1cc(C(C)NC(=O)CCc2ccc(C(=O)O)cc2)c(OC)cc1	COc1cc(C(C)NC(=O)CCc2ccc(C(=O)O)cc2)c(OC)cc1	AKOS025478551	['AKOS025478551', 'Z1443949459', '4-(2-{[1-(2,5-dimethoxyphenyl)ethyl]carbamoyl}ethyl)benzoic acid', 'AKOS025478551', '4-(2-{[1-(2,5-dimethoxyphenyl)ethyl]carbamoyl}ethyl)benzoic acid', None]	357.157623	2.12305	both	enamdisc	pluskal_enamine_5010_M20_id
QEHXYAKUOKMFSE-IPYPFGDCSA-N	QEHXYAKUOKMFSE	CC1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)CC2CCC1O2	C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2	Z3465480832	['Z3465480832', 'rac-(1R,2R,4S)-N-[(3-chlorophenyl)methanesulfonyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide', 'Z3465480832', 'rac-(1R,2R,4S)-N-[(3-chlorophenyl)methanesulfonyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide', None]	343.064507	2.18889	negative	enamdisc	pluskal_enamine_5010_M20_id
FAPZXKJPVKCCBM-UHFFFAOYSA-N	FAPZXKJPVKCCBM	CCn1cc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)cn1	CCn1cc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)cn1	AKOS033926312	['AKOS033926312', 'Z2482959796', '2-[4-(1-Ethylpyrazol-4-yl)piperidin-1-yl]-2-(2-fluorophenyl)acetic acid', '2-[4-(1-ethyl-1H-pyrazol-4-yl)piperidin-1-yl]-2-(2-fluorophenyl)acetic acid', 'AKOS033926312', '2-[4-(1-ethyl-1H-pyrazol-4-yl)piperidin-1-yl]-2-(2-fluorophenyl)acetic acid', None]	331.169605	2.9379800000000014	positive	enamdisc	pluskal_enamine_5010_M20_id
WJNZDGDTLYUOMR-UHFFFAOYSA-N	WJNZDGDTLYUOMR	O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1	O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1	Z737681802	['Z737681802', '7-fluoro-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide', 'Z737681802', '7-fluoro-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide', None]	320.063091	1.5872600000000003	negative	enamdisc	pluskal_enamine_5010_M20_id
SNELFVXZGYBYPC-UHFFFAOYSA-N	SNELFVXZGYBYPC	Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1	Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1	AKOS033401013	['AKOS033401013', 'Z1528792258', '5-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2,4-oxadiazole-3-carboxamide', 'AKOS033401013', '5-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2,4-oxadiazole-3-carboxamide', None]	306.205576	2.187199999999999	positive	enamdisc	pluskal_enamine_5010_M20_id
MNAIGTJGUQVESC-UHFFFAOYSA-N	MNAIGTJGUQVESC	CN1CCC(CNC(=O)c2ccccc2SCc2cn3ccccc3n2)CC1	CN1CCC(CNC(=O)c2ccccc2SCc2cn3ccccc3n2)CC1	Z1000828572	['Z1000828572', '2-[({imidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide', 'Z1000828572', '2-[({imidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide', None]	394.182732	3.266560000000002	positive	enamdisc	pluskal_enamine_5010_M20_id
ZNVNZLBVWPBIIM-UHFFFAOYSA-N	ZNVNZLBVWPBIIM	CCc1c(C(=O)N2CCC(N3CCNC3=O)CC2)scc1	CCc1c(C(=O)N2CCC(N3CCNC3=O)CC2)scc1	AKOS034593079	['AKOS034593079', 'Z804033194', '1-[1-(3-ethylthiophene-2-carbonyl)piperidin-4-yl]imidazolidin-2-one', 'AKOS034593079', '1-[1-(3-ethylthiophene-2-carbonyl)piperidin-4-yl]imidazolidin-2-one', None]	307.135448	1.8308800000000005	positive	enamdisc	pluskal_enamine_5010_M21_id
KDDBLIZLZJAXQI-UHFFFAOYSA-N	KDDBLIZLZJAXQI	O=C(CNC(=O)C1CCCN(C(=O)c2ccncc2)C1)NCCc1ccccc1	O=C(CNC(=O)C1CCCN(C(=O)c2ccncc2)C1)NCCc1ccccc1	AKOS033208342	['AKOS033208342', 'Z1264443326', 'N-(2-phenylethyl)-2-{[1-(pyridine-4-carbonyl)piperidin-3-yl]formamido}acetamide', 'AKOS033208342', 'N-(2-phenylethyl)-2-{[1-(pyridine-4-carbonyl)piperidin-3-yl]formamido}acetamide', None]	394.200491	1.2994800000000004	both	enamdisc	pluskal_enamine_5010_M21_id
MFHQJHFESBLJOJ-UHFFFAOYSA-N	MFHQJHFESBLJOJ	CCN(C)C(=O)C(C)Nc1c2cc(F)ccc2nc(C)c1	CCN(C)C(=O)C(C)Nc1c2cc(F)ccc2nc(C)c1	Z1829006869	['Z1829006869', 'N-ethyl-2-[(6-fluoro-2-methylquinolin-4-yl)amino]-N-methylpropanamide', 'Z1829006869', 'N-ethyl-2-[(6-fluoro-2-methylquinolin-4-yl)amino]-N-methylpropanamide', None]	289.15904	2.09728	positive	enamdisc	pluskal_enamine_5010_M21_id
PLGGTWWJEUFFEL-UHFFFAOYSA-N	PLGGTWWJEUFFEL	CC(C)(C)c1ncc(C(=O)NCC2CCCO2)s1	CC(C)(C)c1ncc(C(=O)NCC2CCCO2)s1	Z825876074	['Z825876074', '2-tert-butyl-N-[(oxolan-2-yl)methyl]-1,3-thiazole-5-carboxamide', 'Z825876074', '2-tert-butyl-N-[(oxolan-2-yl)methyl]-1,3-thiazole-5-carboxamide', None]	268.124549	2.23998	positive	enamdisc	pluskal_enamine_5010_M21_id
PSYBAGSLUDOVPN-JENJKZFGSA-N	PSYBAGSLUDOVPN	CNC(=O)C12CCOCC1CN(C(=O)NC1CCC(F)(F)C1)C2	CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2	rac-(3aR,7aR)-N2-(3,3-difluorocyclopentyl)-N7a-methyl-octahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide	['rac-(3aR,7aR)-N2-(3,3-difluorocyclopentyl)-N7a-methyl-octahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide']	331.170748	0.9683	both	enamdisc	pluskal_enamine_5010_M21_id
ZHLXJMIKOUSESS-UHFFFAOYSA-N	ZHLXJMIKOUSESS	COCCn1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)n1	COCCn1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)n1	Z1011679490	['Z1011679490', 'N-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide', 'Z1011679490', 'N-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide', None]	357.18009	1.1892799999999994	positive	enamdisc	pluskal_enamine_5010_M21_id
MRKRTUKLSZWVET-UHFFFAOYSA-N	MRKRTUKLSZWVET	CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1	CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1	Z1500974938	"['Z1500974938'
 '3-(3-chlorophenyl)-N-(4-methyloxan-4-yl)-1,2-oxazole-5-carboxamide']"	320.09277	2.859170000000001	negative	enamdisc	pluskal_enamine_5010_M21_id
NCIPBOQYHPXNFV-UHFFFAOYSA-N	NCIPBOQYHPXNFV	Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2	Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2	N-(4-fluorophenyl)-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide	['N-(4-fluorophenyl)-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide', 'MLS001117227', 'CHEMBL1610220', 'HMS2953O06', 'AKOS001875758', 'CCG-162097', 'SMR000626987', 'Z27804905', 'N-(4-fluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0,3,7]dodeca-3(7),4,8-triene-5-carboxamide', 'N-(4-fluorophenyl)-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide', 'N-(4-fluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0,3,7]dodeca-3(7),4,8-triene-5-carboxamide', None]	343.079076	3.030750000000002	both	enamdisc	pluskal_enamine_5010_M21_id
UUBRHKFNAVFXIW-UHFFFAOYSA-N	UUBRHKFNAVFXIW	CC1Oc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12	CC1Oc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12	Z2177637796	['Z2177637796', 'N-(2-methyl-2,3-dihydro-1-benzofuran-3-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide', 'Z2177637796', 'N-(2-methyl-2,3-dihydro-1-benzofuran-3-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide', None]	320.116092	2.6797400000000007	both	enamdisc	pluskal_enamine_5010_M22_id
DCBULPYGXORYBB-PKCZQHQBSA-N	DCBULPYGXORYBB	COCC(C)S(=O)(=O)N1CC(C)(C)OC2(CC3CCC2C3)C1	COCC(C)S(=O)(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1	(1S,2R,4R)-4'-(1-methoxypropane-2-sulfonyl)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]	"[""(1S,2R,4R)-4'-(1-methoxypropane-2-sulfonyl)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]""]"	331.181729	2.0207	missing	enamdisc	pluskal_enamine_5010_M22_id
PCDGZTWXAVHWLB-UHFFFAOYSA-N	PCDGZTWXAVHWLB	O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1	O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1	Z1989494044	['Z1989494044', 'N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3,3-difluorocyclohexane-1-carboxamide', 'Z1989494044', 'N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3,3-difluorocyclohexane-1-carboxamide', None]	307.149619	2.5639700000000003	both	enamdisc	pluskal_enamine_5010_M22_id
PAIPIQUMBLLGST-UHFFFAOYSA-N	PAIPIQUMBLLGST	Cc1ccc(N2CCCC(NC(=O)c3c(N4CCOCC4)nccc3)C2=O)cc1	Cc1ccc(N2CCCC(NC(=O)c3c(N4CCOCC4)nccc3)C2=O)cc1	Z1265513596	['Z1265513596', 'N-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]-2-(morpholin-4-yl)pyridine-3-carboxamide', 'Z1265513596', 'N-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]-2-(morpholin-4-yl)pyridine-3-carboxamide', None]	394.200491	1.2813800000000002	positive	enamdisc	pluskal_enamine_5010_M22_id
KXQWBDMJDVEPCP-UHFFFAOYSA-N	KXQWBDMJDVEPCP	O=C(Nc1c(F)cncc1)C1CCCN1c1c2ccsc2ncn1	O=C(Nc1c(F)cncc1)C1CCCN1c1c2ccsc2ncn1	Z1544479376	['Z1544479376', 'N-(3-fluoropyridin-4-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide', 'Z1544479376', 'N-(3-fluoropyridin-4-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide', None]	343.090309	1.64326	both	enamdisc	pluskal_enamine_5010_M22_id
NIJMLRAVQZEKAP-UHFFFAOYSA-N	NIJMLRAVQZEKAP	Cc1nc2c(CN(Cc3nn(C(C)(C)C)nn3)C2)c(=O)[nH]1	Cc1nc2c(CN(Cc3nn(C(C)(C)C)nn3)C2)c(=O)[nH]1	Z2951614208	['Z2951614208', '6-[(2-tert-butyl-2H-1,2,3,4-tetrazol-5-yl)methyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol', 'Z2951614208', '6-[(2-tert-butyl-2H-1,2,3,4-tetrazol-5-yl)methyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol', None]	289.165108	1.0166699999999995	missing	enamdisc	pluskal_enamine_5010_M22_id
LZEVDBHTZHNQMK-UHFFFAOYSA-N	LZEVDBHTZHNQMK	CC1(N)CCCCC1C(=O)NCc1cc(F)c(Oc2cnccc2)cc1	CC1(N)CCCCC1C(=O)NCc1cc(F)c(Oc2cnccc2)cc1	Z2435849178	['Z2435849178', '2-amino-N-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}-2-methylcyclohexane-1-carboxamide', 'Z2435849178', '2-amino-N-{[3-fluoro-4-(pyridin-3-yloxy)phenyl]methyl}-2-methylcyclohexane-1-carboxamide', None]	357.185255	2.557270000000001	both	enamdisc	pluskal_enamine_5010_M22_id
BLCPNJMZJGFGAP-UHFFFAOYSA-N	BLCPNJMZJGFGAP	Cc1c(NC(=O)CC(C)(C)c2ccccc2)cncc1	Cc1c(NC(=O)CC(C)(C)c2ccccc2)cncc1	3-methyl-N-(4-methylpyridin-3-yl)-3-phenylbutanamide	"['3-methyl-N-(4-methylpyridin-3-yl)-3-phenylbutanamide' 'Z1129289013'
 'L7Q']"	268.157563	3.2063900000000016	both	enamdisc	pluskal_enamine_5010_M22_id
KFMNYLGPMTZIRN-UHFFFAOYSA-N	KFMNYLGPMTZIRN	CCC1C(=O)NCCN1C(=O)CCC1CCCCO1	CCC1C(=O)NCCN1C(=O)CCC1CCCCO1	AKOS013255403	"['AKOS013255403' '3-ethyl-4-[3-(oxan-2-yl)propanoyl]piperazin-2-one'
 'Z1173053055']"	268.178693	1.0726999999999995	positive	enamdisc	pluskal_enamine_5010_N3_id
DLEYWNCYLQQFKB-UHFFFAOYSA-N	DLEYWNCYLQQFKB	CC1OCCC1(C)NC(=O)Nc1ncc(C2CCC2)cc1	CC1OCCC1(C)NC(=O)Nc1ncc(C2CCC2)cc1	CHEMBL4931045	['CHEMBL4931045', 'AKOS032049680', '1-(5-cyclobutylpyridin-2-yl)-3-(2,3-dimethyloxolan-3-yl)urea', 'CHEMBL4931045', '1-(5-cyclobutylpyridin-2-yl)-3-(2,3-dimethyloxolan-3-yl)urea', None]	289.179027	2.602780000000001	positive	enamdisc	pluskal_enamine_5010_N3_id
FUDGTDMCXMAZHS-FFPFEORLSA-N	FUDGTDMCXMAZHS	CCOc1ccc(C2CC2NC(=O)N2CC(=O)N(C)C(C)C2)cc1	CCOc1ccc([C@@H]2C[C@H]2NC(=O)N2CC(=O)N(C)C(C)C2)cc1	N-[(1R,2S)-2-(4-ethoxyphenyl)cyclopropyl]-3,4-dimethyl-5-oxopiperazine-1-carboxamide	['N-[(1R,2S)-2-(4-ethoxyphenyl)cyclopropyl]-3,4-dimethyl-5-oxopiperazine-1-carboxamide']	331.189592	1.29618	both	enamdisc	pluskal_enamine_5010_N3_id
NWFCLGOFGCLNDZ-UHFFFAOYSA-N	NWFCLGOFGCLNDZ	Cc1ccc(CCc2nc(-c3cc4c(CCOC4)[nH]c3=O)no2)s1	Cc1ccc(CCc2nc(-c3cc4c(CCOC4)[nH]c3=O)no2)s1	Z2879683400	['Z2879683400', '3-{5-[2-(5-methylthiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridin-2-one', 'Z2879683400', '3-{5-[2-(5-methylthiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridin-2-one', None]	343.099062	2.899040000000001	both	enamdisc	pluskal_enamine_5010_N3_id
MTJLLGCPXHYQCO-UHFFFAOYSA-N	MTJLLGCPXHYQCO	Cc1c(NS(=O)(=O)c2ccccc2)onc1C1CCCCC1	Cc1c(NS(=O)(=O)c2ccccc2)onc1C1CCCCC1	Z2038273779	['Z2038273779', 'N-(3-cyclohexyl-4-methyl-1,2-oxazol-5-yl)benzenesulfonamide', 'Z2038273779', 'N-(3-cyclohexyl-4-methyl-1,2-oxazol-5-yl)benzenesulfonamide', None]	320.119463	3.233480000000002	both	enamdisc	pluskal_enamine_5010_N3_id
CJVOSWWGTAGIDT-UHFFFAOYSA-N	CJVOSWWGTAGIDT	Cc1cc(C)c(CNC(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)c(C)c1	Cc1cc(C)c(CNC(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)c(C)c1	Z946610500	['Z946610500', '4-[carbamoyl(phenyl)methyl]-N-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxamide', 'Z946610500', '4-[carbamoyl(phenyl)methyl]-N-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxamide', None]	394.236876	2.3921100000000006	both	enamdisc	pluskal_enamine_5010_N3_id
UBDUTWPNHAVJGR-UHFFFAOYSA-N	UBDUTWPNHAVJGR	Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1	Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1	Z2760956346	['Z2760956346', '2-{6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-9H-purin-9-yl}propane-1,3-diol', 'Z2760956346', '2-{6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-9H-purin-9-yl}propane-1,3-diol', None]	357.191323	0.0602799999999997	both	enamdisc	pluskal_enamine_5010_N3_id
MJMVTOAZQOREBK-STQMWFEESA-N	MJMVTOAZQOREBK	CN(C)C1CN(C(=O)c2ccc(OCC(N)=O)cc2)CC1O	CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O	Z2227314059	['Z2227314059', '2-{4-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]phenoxy}acetamide', 'Z2227314059', '2-{4-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]phenoxy}acetamide', None]	307.153206	-1.2195199999999975	both	enamdisc	pluskal_enamine_5010_N3_id
QFFDWNCBSRRNSX-UHFFFAOYSA-N	QFFDWNCBSRRNSX	Cc1ccccc1-c1noc(C(C)N2CCOCC3(CCOCC3)C2)n1	Cc1ccccc1-c1noc(C(C)N2CCOCC3(CCOCC3)C2)n1	AKOS033508665	['AKOS033508665', 'Z1653684388', '11-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,8-dioxa-11-azaspiro[5.6]dodecane', 'AKOS033508665', '11-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,8-dioxa-11-azaspiro[5.6]dodecane', None]	357.205242	2.745580000000001	positive	enamdisc	pluskal_enamine_5010_N4_id
ABMZSNRXQRQCQT-UHFFFAOYSA-N	ABMZSNRXQRQCQT	Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C	Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C	Z1143281671	['Z1143281671', '1-(2,5-dichlorobenzoyl)-N-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide', 'Z1143281671', '1-(2,5-dichlorobenzoyl)-N-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide', None]	395.09158	2.18719	both	enamdisc	pluskal_enamine_5010_N4_id
QPIVMYUQWBQGCC-UHFFFAOYSA-N	QPIVMYUQWBQGCC	CCC(=O)N1CCCCC1C(=O)N1CCN(c2ncccn2)CC1	CCC(=O)N1CCCCC1C(=O)N1CCN(c2ncccn2)CC1	Z763020178	['Z763020178', '1-{2-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one', 'Z763020178', '1-{2-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one', None]	331.200825	0.5356900000000004	positive	enamdisc	pluskal_enamine_5010_N4_id
UORUTMJCRRVNSM-UHFFFAOYSA-N	UORUTMJCRRVNSM	COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1	COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1	Z1449681449	['Z1449681449', '3-[(3,5-dimethoxyphenyl)amino]-N,N-dimethylpiperidine-1-carboxamide', 'Z1449681449', '3-[(3,5-dimethoxyphenyl)amino]-N,N-dimethylpiperidine-1-carboxamide', None]	307.189592	0.9562700000000002	positive	enamdisc	pluskal_enamine_5010_N4_id
USFYZSXBDWTXJO-UHFFFAOYSA-N	USFYZSXBDWTXJO	CC(C)(C)c1nc(-c2ccc(C3(S(C)(=O)=O)CC3)cc2)no1	CC(C)(C)c1nc(-c2ccc(C3(S(C)(=O)=O)CC3)cc2)no1	Z2997517469	['Z2997517469', '5-tert-butyl-3-[4-(1-methanesulfonylcyclopropyl)phenyl]-1,2,4-oxadiazole', 'Z2997517469', '5-tert-butyl-3-[4-(1-methanesulfonylcyclopropyl)phenyl]-1,2,4-oxadiazole', None]	320.119463	2.578360000000001	missing	enamdisc	pluskal_enamine_5010_N4_id
CWBLOGFGWMKLNM-UHFFFAOYSA-N	CWBLOGFGWMKLNM	CC(C)NC(=O)CCNC1CCCN(C)c2ccccc21	CC(C)NC(=O)CCNC1CCCN(C)c2ccccc21	Z2279038346	['Z2279038346', '3-[(1-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)amino]-N-(propan-2-yl)propanamide', 'Z2279038346', '3-[(1-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)amino]-N-(propan-2-yl)propanamide', None]	289.215412	2.02668	positive	enamdisc	pluskal_enamine_5010_N4_id
UIZSHCHZRAYBMH-UHFFFAOYSA-N	UIZSHCHZRAYBMH	CC1CN(S(=O)(=O)C2=Cc3ccccc3OCC2)CCC1(F)F	CC1CN(S(=O)(=O)C2=Cc3ccccc3OCC2)CCC1(F)F	Z2166996203	['Z2166996203', '1-(2,3-dihydro-1-benzoxepine-4-sulfonyl)-4,4-difluoro-3-methylpiperidine', 'Z2166996203', '1-(2,3-dihydro-1-benzoxepine-4-sulfonyl)-4,4-difluoro-3-methylpiperidine', None]	343.105371	2.599780000000001	missing	enamdisc	pluskal_enamine_5010_N4_id
WWNRNDOUTPYZHV-UHFFFAOYSA-N	WWNRNDOUTPYZHV	C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1	C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1	Z2969756161	['Z2969756161', '6-chloro-N-(2-methylsulfinylethyl)-1,8-naphthyridin-2-amine', '6-chloro-N-(2-methanesulfinylethyl)-1,8-naphthyridin-2-amine', 'Z2969756161', '6-chloro-N-(2-methanesulfinylethyl)-1,8-naphthyridin-2-amine', None]	269.038961	1.2645699999999995	both	enamdisc	pluskal_enamine_5010_N4_id
QCIHEPDQLDGCQK-UHFFFAOYSA-N	QCIHEPDQLDGCQK	CC(C)Oc1cccc(CNC(=O)CNC2CCNC23CCC3)c1	CC(C)Oc1cccc(CNC(=O)CNC2CCNC23CCC3)c1	Z2899011644	['Z2899011644', '2-({5-azaspiro[3.4]octan-8-yl}amino)-N-{[3-(propan-2-yloxy)phenyl]methyl}acetamide', 'Z2899011644', '2-({5-azaspiro[3.4]octan-8-yl}amino)-N-{[3-(propan-2-yloxy)phenyl]methyl}acetamide', None]	331.225977	1.44708	positive	enamdisc	pluskal_enamine_5010_N5_id
DJLREKHFPCPQAJ-UHFFFAOYSA-N	DJLREKHFPCPQAJ	Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1	Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1	AKOS031779989	['AKOS031779989', 'Z2073639034', '2-[(5-methyl-1,3-oxazol-2-yl)methoxy]-1-{1-methyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one', 'AKOS031779989', '2-[(5-methyl-1,3-oxazol-2-yl)methoxy]-1-{1-methyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one', None]	307.189592	1.477	positive	enamdisc	pluskal_enamine_5010_N5_id
ADYQMVLQQBLDOX-UHFFFAOYSA-N	ADYQMVLQQBLDOX	Cc1nc(N2CCCC3(CCS(=O)(=O)C3)C2)c2cc[nH]c2n1	Cc1nc(N2CCCC3(CCS(=O)(=O)C3)C2)c2cc[nH]c2n1	Z2274103331	['Z2274103331', '7-{2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2lambda6-thia-7-azaspiro[4.5]decane-2,2-dione', 'Z2274103331', '7-{2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2lambda6-thia-7-azaspiro[4.5]decane-2,2-dione', None]	320.130697	0.8076799999999997	positive	enamdisc	pluskal_enamine_5010_N5_id
UBJQFEOGCCXFMY-UHFFFAOYSA-N	UBJQFEOGCCXFMY	CNC(=O)C1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)CC1	CNC(=O)C1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)CC1	CHEMBL4973189	"['CHEMBL4973189' 'AKOS033729794' 'Z200809216'
 '1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide']"	357.241627	1.87099	positive	enamdisc	pluskal_enamine_5010_N5_id
YYBJZAAVZWHEKI-UHFFFAOYSA-N	YYBJZAAVZWHEKI	O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1	O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1	AKOS006137493	['AKOS006137493', '5-(oxan-3-ylmethylcarbamoyl)thiophene-2-carboxylic acid', 'Z740019450', '5-{[(oxan-3-yl)methyl]carbamoyl}thiophene-2-carboxylic acid', 'AKOS006137493', '5-{[(oxan-3-yl)methyl]carbamoyl}thiophene-2-carboxylic acid', None]	269.072179	1.49328	both	enamdisc	pluskal_enamine_5010_N5_id
MCEZENHWMJBPAR-UHFFFAOYSA-N	MCEZENHWMJBPAR	O=C(CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1)NCC1CC1	O=C(CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1)NCC1CC1	AKOS033468584	['AKOS033468584', 'Z1615354256', '2-{[5-(4-chlorophenyl)pyridin-3-yl]formamido}-N-(cyclopropylmethyl)acetamide', 'AKOS033468584', '2-{[5-(4-chlorophenyl)pyridin-3-yl]formamido}-N-(cyclopropylmethyl)acetamide', None]	343.108754	2.2232700000000003	both	enamdisc	pluskal_enamine_5010_N5_id
SLMCJVFVYNBXAS-UHFFFAOYSA-N	SLMCJVFVYNBXAS	NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1	NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1	1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxamide	['1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxamide']	290.09906	0.6565799999999997	both	enamdisc	pluskal_enamine_5010_N5_id
GDQIIYRQFBBMQQ-UHFFFAOYSA-N	GDQIIYRQFBBMQQ	O=C(Nc1c(OCC2CCCO2)ccc(Cl)c1)N1CCN2CCOCC2C1	O=C(Nc1c(OCC2CCCO2)ccc(Cl)c1)N1CCN2CCOCC2C1	Z1670192189	['Z1670192189', 'N-{5-chloro-2-[(oxolan-2-yl)methoxy]phenyl}-octahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide', 'Z1670192189', 'N-{5-chloro-2-[(oxolan-2-yl)methoxy]phenyl}-octahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide', None]	395.161184	1.6030799999999998	positive	enamdisc	pluskal_enamine_5010_N5_id
LIUYIAWMYHPGLS-UHFFFAOYSA-N	LIUYIAWMYHPGLS	O=C(NCCc1cnc(C2CC2)nc1)N1CCc2c(F)ccc(F)c2C1	O=C(NCCc1cnc(C2CC2)nc1)N1CCc2c(F)ccc(F)c2C1	AKOS031071144	['AKOS031071144', 'Z1518227873', 'N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-5,8-difluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'AKOS031071144', 'N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-5,8-difluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	358.160518	2.7237600000000013	both	enamdisc	pluskal_enamine_5010_N6_id
UTEYULHHBYHTJO-UHFFFAOYSA-N	UTEYULHHBYHTJO	O=C(NCc1cocc1)NC1CCOc2c1cc(F)cc2	O=C(NCc1cocc1)NC1CCOc2c1cc(F)cc2	Z1168515744	['Z1168515744', '1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl)-3-[(furan-3-yl)methyl]urea', 'Z1168515744', '1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl)-3-[(furan-3-yl)methyl]urea', None]	290.106671	2.1698700000000004	both	enamdisc	pluskal_enamine_5010_N6_id
IKEWWIQIOTUXCI-ZETCQYMHSA-N	IKEWWIQIOTUXCI	CCc1c(C(=O)N2CCCC(C(=O)O)C2)snn1	CCc1c(C(=O)N2CCC[C@H](C(=O)O)C2)snn1	AKOS017342098	['AKOS017342098', 'Z1095147326', '(3S)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxylic acid', 'AKOS017342098', '(3S)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxylic acid', None]	269.083412	0.92788	both	enamdisc	pluskal_enamine_5010_N6_id
XNFNPEZXIAQADJ-UHFFFAOYSA-N	XNFNPEZXIAQADJ	CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1	CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1	AKOS033911410	['AKOS033911410', 'Z1147503680', '2-[4-[Methyl(oxan-4-ylmethyl)sulfamoyl]phenoxy]acetic acid', '2-(4-{methyl[(oxan-4-yl)methyl]sulfamoyl}phenoxy)acetic acid', 'AKOS033911410', '2-(4-{methyl[(oxan-4-yl)methyl]sulfamoyl}phenoxy)acetic acid', None]	343.108958	0.6266800000000006	both	enamdisc	pluskal_enamine_5010_N6_id
CPBGHUBEJWGAPD-UHFFFAOYSA-N	CPBGHUBEJWGAPD	COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1	COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1	AKOS033861595	"['AKOS033861595' 'Z2307551654'
 '5-hydroxy-N-[(5-methoxypyridin-2-yl)methyl]-3,3-dimethylazepane-1-carboxamide']"	307.189592	1.2655799999999993	positive	enamdisc	pluskal_enamine_5010_N6_id
QRXGMQGOBJYQAM-UHFFFAOYSA-N	QRXGMQGOBJYQAM	CCOC1CC(NC(=O)c2cc(NC(=O)c3cnccc3)ccc2)C12CCCO2	CCOC1CC(NC(=O)c2cc(NC(=O)c3cnccc3)ccc2)C12CCCO2	AKOS033531937	['AKOS033531937', 'Z1676106789', 'N-[3-({3-ethoxy-5-oxaspiro[3.4]octan-1-yl}carbamoyl)phenyl]pyridine-3-carboxamide', 'AKOS033531937', 'N-[3-({3-ethoxy-5-oxaspiro[3.4]octan-1-yl}carbamoyl)phenyl]pyridine-3-carboxamide', None]	395.184506	2.30027	both	enamdisc	pluskal_enamine_5010_N6_id
OVEQNBQKYOVHAT-UHFFFAOYSA-N	OVEQNBQKYOVHAT	Clc1cc2ncnc(NCCCCN3CCOCC3)c2cc1	Clc1cc2ncnc(NCCCCN3CCOCC3)c2cc1	7-chloro-N-(4-morpholin-4-ylbutyl)quinazolin-4-amine	['7-chloro-N-(4-morpholin-4-ylbutyl)quinazolin-4-amine', 'Z645423350', '7-chloro-N-[4-(morpholin-4-yl)butyl]quinazolin-4-amine', '7-chloro-N-(4-morpholin-4-ylbutyl)quinazolin-4-amine', '7-chloro-N-[4-(morpholin-4-yl)butyl]quinazolin-4-amine', None]	320.140389	1.99847	both	enamdisc	pluskal_enamine_5010_N6_id
ZFFYCTHAEWUWOV-UHFFFAOYSA-N	ZFFYCTHAEWUWOV	CCOCc1ccc(CNC(=O)CNC2CCNC23CCC3)cc1	CCOCc1ccc(CNC(=O)CNC2CCNC23CCC3)cc1	Z2899011328	['Z2899011328', '2-({5-azaspiro[3.4]octan-8-yl}amino)-N-{[4-(ethoxymethyl)phenyl]methyl}acetamide', 'Z2899011328', '2-({5-azaspiro[3.4]octan-8-yl}amino)-N-{[4-(ethoxymethyl)phenyl]methyl}acetamide', None]	331.225977	1.6040799999999995	positive	enamdisc	pluskal_enamine_5010_N6_id
ONRJDHUJROKHKT-HNNXBMFYSA-N	ONRJDHUJROKHKT	CC(NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1	C[C@H](NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1	Z1149222416	['Z1149222416', '3-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-[(1S)-1-phenylethyl]urea', 'Z1149222416', '3-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-[(1S)-1-phenylethyl]urea', None]	320.163711	3.133270000000002	both	enamdisc	pluskal_enamine_5010_N7_id
JZEOWRANSPDXPO-UHFFFAOYSA-N	JZEOWRANSPDXPO	Cc1cc2ccccc2n1CC(=O)NC(CCO)C(=O)O	Cc1cc2ccccc2n1CC(=O)NC(CCO)C(=O)O	AKOS010494893	['AKOS010494893', 'Z783982318', '4-hydroxy-2-[[2-(2-methylindol-1-yl)acetyl]amino]butanoic acid', '4-hydroxy-2-[2-(2-methyl-1H-indol-1-yl)acetamido]butanoic acid', 'AKOS010494893', '4-hydroxy-2-[2-(2-methyl-1H-indol-1-yl)acetamido]butanoic acid', None]	290.126657	0.4183899999999999	both	enamdisc	pluskal_enamine_5010_N7_id
XNBJDLWBVSIMRD-UHFFFAOYSA-N	XNBJDLWBVSIMRD	Cc1c(C)sc(S(=O)(=O)NC(=O)CCC2CCOCC2)n1	Cc1c(C)sc(S(=O)(=O)NC(=O)CCC2CCOCC2)n1	AKOS033852490	"['AKOS033852490' 'Z2288544220'
 'N-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-3-(oxan-4-yl)propanamide']"	332.086449	1.55421	both	enamdisc	pluskal_enamine_5010_N7_id
BUUUQNOITONFLF-UHFFFAOYSA-N	BUUUQNOITONFLF	Cc1n[nH]c(C)c1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1	Cc1n[nH]c(C)c1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1	AKOS033045800	['AKOS033045800', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethan-1-one', 'AKOS033045800', '2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethan-1-one', None]	358.180504	1.864	positive	enamdisc	pluskal_enamine_5010_N7_id
PQGXHAUTWMBUGT-UHFFFAOYSA-N	PQGXHAUTWMBUGT	O=C(Nc1cc(F)ccc1)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1	O=C(Nc1cc(F)ccc1)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1	AKOS032971557	['AKOS032971557', 'Z1000362738', 'N-(3-fluorophenyl)-1-[2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]piperidine-4-carboxamide', 'AKOS032971557', 'N-(3-fluorophenyl)-1-[2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]piperidine-4-carboxamide', None]	396.159769	2.43686	both	enamdisc	pluskal_enamine_5010_N7_id
NZJCQZQGCLPHHQ-UHFFFAOYSA-N	NZJCQZQGCLPHHQ	O=C1CCCN1CC1CCCCN1C(=O)c1cc2c(cc1)scn2	O=C1CCCN1CC1CCCCN1C(=O)c1cc2c(cc1)scn2	AKOS034090886	['AKOS034090886', '1-{[1-(1,3-benzothiazole-5-carbonyl)piperidin-2-yl]methyl}pyrrolidin-2-one', 'AKOS034090886', '1-{[1-(1,3-benzothiazole-5-carbonyl)piperidin-2-yl]methyl}pyrrolidin-2-one', None]	343.135448	2.430270000000001	positive	enamdisc	pluskal_enamine_5010_N7_id
MPZBFDVMBBZVTD-UHFFFAOYSA-N	MPZBFDVMBBZVTD	COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1	COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1	Z1517722710	"['Z1517722710'
 '1-[3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one']"	307.189592	2.2161800000000005	positive	enamdisc	pluskal_enamine_5010_N7_id
LZMSPJFUNFTFCQ-UHFFFAOYSA-N	LZMSPJFUNFTFCQ	Cc1nnc(NC(=O)C2CCCCC2C(=O)O)s1	Cc1nnc(NC(=O)C2CCCCC2C(=O)O)s1	2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic Acid	"['2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic Acid'
 '560107-29-1' 'Oprea1_508067' 'SCHEMBL1914694' 'AKOS003291226'
 'AKOS022166248' 'SR-01000256765' 'SR-01000256765-1' 'Z1713449818'
 '2-{[(5-METHYL-1,3,4-THIADIAZOL-2-YL)AMINO]CARBONYL}-1-CYCLOHEXANECARBOXYLIC ACID']"	269.083412	1.2407	both	enamdisc	pluskal_enamine_5010_N7_id
OACVVKUAWWDZLG-UHFFFAOYSA-N	OACVVKUAWWDZLG	Cn1nnnc1N1CCCC(c2nc3c(CCC3)s2)C1	Cn1nnnc1N1CCCC(c2nc3c(CCC3)s2)C1	Z2938333430	['Z2938333430', '3-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-1-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)piperidine', 'Z2938333430', '3-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-1-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)piperidine', None]	290.131366	0.9945599999999994	positive	enamdisc	pluskal_enamine_5010_N8_id
PNVPAVLXRNOBAC-UHFFFAOYSA-N	PNVPAVLXRNOBAC	CCn1ncc(Br)c1C(=O)NCc1ccccn1	CCn1ncc(Br)c1C(=O)NCc1ccccn1	Z2735269734	['Z2735269734', '4-bromo-2-ethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide', '4-bromo-1-ethyl-N-[(pyridin-2-yl)methyl]-1H-pyrazole-5-carboxamide', 'Z2735269734', '4-bromo-1-ethyl-N-[(pyridin-2-yl)methyl]-1H-pyrazole-5-carboxamide', None]	308.027273	1.88108	positive	enamdisc	pluskal_enamine_5010_N8_id
JHYKZOGIKOLEIL-AWEZNQCLSA-N	JHYKZOGIKOLEIL	CC(C)(C)c1nc(C(=O)N2Cc3ccccc3CC2C(N)=O)cs1	CC(C)(C)c1nc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cs1	Z1022749214	['Z1022749214', '(3S)-2-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide', '(3S)-2-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'Z1022749214', '(3S)-2-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	343.135448	2.27416	positive	enamdisc	pluskal_enamine_5010_N8_id
VTBIHWBCYAWDTH-UHFFFAOYSA-N	VTBIHWBCYAWDTH	Cc1ccccc1C1CCN(C(=O)c2cc3n[nH]nc3cc2)CC1	Cc1ccccc1C1CCN(C(=O)c2cc3n[nH]nc3cc2)CC1	AKOS033108417	['AKOS033108417', 'Z1144771105', '5-[4-(2-methylphenyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole', 'AKOS033108417', '5-[4-(2-methylphenyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole', None]	320.163711	2.693570000000001	both	enamdisc	pluskal_enamine_5010_N8_id
YYDAVEPKGIMSFD-UHFFFAOYSA-N	YYDAVEPKGIMSFD	Cc1nc(NCC2CCCN2C(=O)c2csc(-c3c(F)cccn3)n2)ccc1	Cc1nc(NCC2CCCN2C(=O)c2csc(-c3c(F)cccn3)n2)ccc1	Z1563730447	['Z1563730447', 'N-({1-[2-(3-fluoropyridin-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}methyl)-6-methylpyridin-2-amine', 'Z1563730447', 'N-({1-[2-(3-fluoropyridin-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}methyl)-6-methylpyridin-2-amine', None]	397.137259	2.894270000000001	positive	enamdisc	pluskal_enamine_5010_N8_id
KJUNTNJUVIXPPX-UHFFFAOYSA-N	KJUNTNJUVIXPPX	O=C(CNC(=O)C1CC1)Nc1c2cccnc2ccc1	O=C(CNC(=O)C1CC1)Nc1c2cccnc2ccc1	Z741617894	['Z741617894', '2-(cyclopropylformamido)-N-(quinolin-5-yl)acetamide', 'Z741617894', '2-(cyclopropylformamido)-N-(quinolin-5-yl)acetamide', None]	269.116427	0.8904699999999994	both	enamdisc	pluskal_enamine_5010_N8_id
ZKDKISPEUDAEJO-UHFFFAOYSA-N	ZKDKISPEUDAEJO	CC(C)N1CCN(C2CCN(C(=O)c3c4sccc4ccn3)C2)CC1	CC(C)N1CCN(C2CCN(C(=O)c3c4sccc4ccn3)C2)CC1	AKOS033988592	['AKOS033988592', 'Z2707674990', '[3-(4-Propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-thieno[2,3-c]pyridin-7-ylmethanone', '1-(propan-2-yl)-4-(1-{thieno[2,3-c]pyridine-7-carbonyl}pyrrolidin-3-yl)piperazine', 'AKOS033988592', '1-(propan-2-yl)-4-(1-{thieno[2,3-c]pyridine-7-carbonyl}pyrrolidin-3-yl)piperazine', None]	358.182732	2.0536700000000003	positive	enamdisc	pluskal_enamine_5010_N8_id
BMSYEXPJXPOFMB-UHFFFAOYSA-N	BMSYEXPJXPOFMB	Cc1c(C(=O)N(C)CC2CCCOC2)sc(S(N)(=O)=O)c1	Cc1c(C(=O)N(C)CC2CCCOC2)sc(S(N)(=O)=O)c1	N,3-dimethyl-N-[(oxan-3-yl)methyl]-5-sulfamoylthiophene-2-carboxamide	['N,3-dimethyl-N-[(oxan-3-yl)methyl]-5-sulfamoylthiophene-2-carboxamide']	332.086449	0.9850900000000002	both	enamdisc	pluskal_enamine_5010_N8_id
WZDJQHLDYOTTNB-UHFFFAOYSA-N	WZDJQHLDYOTTNB	Cc1cc(Cn2cnc3c(c(C)no3)c2=O)c(C)cc1	Cc1cc(Cn2cnc3c(c(C)no3)c2=O)c(C)cc1	5-[(2,5-DIMETHYLPHENYL)METHYL]-3-METHYL-4H,5H-[1,2]OXAZOLO[5,4-D]PYRIMIDIN-4-ONE	"['5-[(2,5-DIMETHYLPHENYL)METHYL]-3-METHYL-4H,5H-[1,2]OXAZOLO[5,4-D]PYRIMIDIN-4-ONE'
 'HMS3513M12' 'AKOS021899307' 'Z2735897682']"	269.116427	2.610690000000001	missing	enamdisc	pluskal_enamine_5010_N9_id
NXBXTPQXYKVBFJ-UHFFFAOYSA-N	NXBXTPQXYKVBFJ	Cn1c(=O)c2c(ccs2)n2c(CN3CCC(Cc4ccc(F)cc4)C3)nnc12	Cn1c(=O)c2c(ccs2)n2c(CN3CCC(Cc4ccc(F)cc4)C3)nnc12	AKOS033183245	['AKOS033183245', 'Z1234014246', '12-({3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl}methyl)-8-methyl-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0,2,6]dodeca-2(6),3,9,11-tetraen-7-one', 'AKOS033183245', '12-({3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl}methyl)-8-methyl-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0,2,6]dodeca-2(6),3,9,11-tetraen-7-one', None]	397.137259	2.9942400000000013	positive	enamdisc	pluskal_enamine_5010_N9_id
JSAAAKWVXBZZJQ-QWHCGFSZSA-N	JSAAAKWVXBZZJQ	CCc1ncnc(N2CCC3CN(C(=O)c4ccnn4C)CC3C2)c1F	CCc1ncnc(N2CC[C@H]3CN(C(=O)c4ccnn4C)C[C@H]3C2)c1F	rac-4-[(3aR,7aR)-2-(1-methyl-1H-pyrazole-5-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-6-ethyl-5-fluoropyrimidine	['rac-4-[(3aR,7aR)-2-(1-methyl-1H-pyrazole-5-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-6-ethyl-5-fluoropyrimidine']	358.191738	1.0200699999999994	positive	enamdisc	pluskal_enamine_5010_N9_id
UANMQCCJRAXGOC-UHFFFAOYSA-N	UANMQCCJRAXGOC	O=C(C1CCN(c2c(C(F)(F)F)cccn2)CC1)N1CCOCC1	O=C(C1CCN(c2c(C(F)(F)F)cccn2)CC1)N1CCOCC1	AKOS034255056	['AKOS034255056', 'Z373021592', 'Morpholin-4-yl-[1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methanone', '4-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl}morpholine', 'AKOS034255056', '4-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl}morpholine', None]	343.150762	1.74028	positive	enamdisc	pluskal_enamine_5010_N9_id
LBUIZUKUMDLAIU-UHFFFAOYSA-N	LBUIZUKUMDLAIU	CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1	CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1	2-acetyl-N-(2-methylpyrimidin-5-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide	['2-acetyl-N-(2-methylpyrimidin-5-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide']	332.094311	0.7951699999999995	both	enamdisc	pluskal_enamine_5010_N9_id
JCWVKHONQTVKSE-UHFFFAOYSA-N	JCWVKHONQTVKSE	CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1	CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1	AKOS033708747	['AKOS033708747', 'Z1978864606', 'N-(4-acetamidophenyl)-3-methylbenzimidazole-4-carboxamide', 'N-(4-acetamidophenyl)-1-methyl-1H-1,3-benzodiazole-7-carboxamide', 'AKOS033708747', 'N-(4-acetamidophenyl)-1-methyl-1H-1,3-benzodiazole-7-carboxamide', None]	308.127326	1.53965	both	enamdisc	pluskal_enamine_5010_N9_id
MCDMAZSNEMSCJE-GFCCVEGCSA-N	MCDMAZSNEMSCJE	COc1c(C)c(C)c(NC(=O)C2CCCC(=O)N2)c(C)c1	COc1c(C)c(C)c(NC(=O)[C@H]2CCCC(=O)N2)c(C)c1	Z2099569764	['Z2099569764', '(2R)-N-(4-methoxy-2,3,6-trimethylphenyl)-6-oxopiperidine-2-carboxamide', 'Z2099569764', '(2R)-N-(4-methoxy-2,3,6-trimethylphenyl)-6-oxopiperidine-2-carboxamide', None]	290.163043	1.2205099999999998	both	enamdisc	pluskal_enamine_5010_N9_id
OHVXIUGZLHQFFY-UHFFFAOYSA-N	OHVXIUGZLHQFFY	COc1ccc(COCC(=O)N2CCCC2C(=O)N(C)C)cc1	COc1ccc(COCC(=O)N2CCCC2C(=O)N(C)C)cc1	AKOS034379252	['AKOS034379252', 'Z459891032', '1-[2-[(4-methoxyphenyl)methoxy]acetyl]-N,N-dimethylpyrrolidine-2-carboxamide', '1-{2-[(4-methoxyphenyl)methoxy]acetyl}-N,N-dimethylpyrrolidine-2-carboxamide', 'AKOS034379252', '1-{2-[(4-methoxyphenyl)methoxy]acetyl}-N,N-dimethylpyrrolidine-2-carboxamide', None]	320.173607	0.7738800000000003	positive	enamdisc	pluskal_enamine_5010_N9_id
VZNHRXKXVXPCEY-OAHLLOKOSA-N	VZNHRXKXVXPCEY	COC(=O)C(Cc1c[nH]n(C)c1=O)NC(=O)C1Cc2ccccc2C1	COC(=O)[C@@H](Cc1c[nH]n(C)c1=O)NC(=O)C1Cc2ccccc2C1	Z4477315014	['Z4477315014', 'methyl (2R)-2-[(2,3-dihydro-1H-inden-2-yl)formamido]-3-(5-hydroxy-1-methyl-1H-pyrazol-4-yl)propanoate', 'Z4477315014', 'methyl (2R)-2-[(2,3-dihydro-1H-inden-2-yl)formamido]-3-(5-hydroxy-1-methyl-1H-pyrazol-4-yl)propanoate', None]	343.153206	1.0644599999999995	both	enamdisc	pluskal_enamine_5010_N10_id
LOANVNGFCYTCRR-UHFFFAOYSA-N	LOANVNGFCYTCRR	CC(C)CNC(=O)c1c(Cl)cc(NC(=O)c2cnncc2)cc1	CC(C)CNC(=O)c1c(Cl)cc(NC(=O)c2cnncc2)cc1	Z1537479638	['Z1537479638', 'N-{3-chloro-4-[(2-methylpropyl)carbamoyl]phenyl}pyridazine-4-carboxamide', 'Z1537479638', 'N-{3-chloro-4-[(2-methylpropyl)carbamoyl]phenyl}pyridazine-4-carboxamide', None]	332.104003	2.2780700000000005	both	enamdisc	pluskal_enamine_5010_N10_id
KVGBFNZCEARPCH-UHFFFAOYSA-N	KVGBFNZCEARPCH	O=C1CCCC(CC(=O)N2CCCc3cc(F)c(F)cc32)N1	O=C1CCCC(CC(=O)N2CCCc3cc(F)c(F)cc32)N1	Z2144119418	['Z2144119418', '6-[2-(6,7-difluoro-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]piperidin-2-one', 'Z2144119418', '6-[2-(6,7-difluoro-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]piperidin-2-one', None]	308.133634	1.86748	positive	enamdisc	pluskal_enamine_5010_N10_id
FQWQCZFXAFGMHE-UHFFFAOYSA-N	FQWQCZFXAFGMHE	CC(C(=O)Nc1nccs1)N1CCC(CO)CC1	CC(C(=O)Nc1nccs1)N1CCC(CO)CC1	Z648361010	['Z648361010', '2-[4-(hydroxymethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide', 'Z648361010', '2-[4-(hydroxymethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide', None]	269.119798	0.7937899999999998	positive	enamdisc	pluskal_enamine_5010_N10_id
NYASTDSGQCFBOT-UHFFFAOYSA-N	NYASTDSGQCFBOT	O=C(Cc1ccccc1)N1CCCC(C(=O)N2CCN(CC(F)(F)F)CC2)C1	O=C(Cc1ccccc1)N1CCCC(C(=O)N2CCN(CC(F)(F)F)CC2)C1	AKOS034235121	['AKOS034235121', 'Z363534372', '2-phenyl-1-{3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one', 'AKOS034235121', '2-phenyl-1-{3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one', None]	397.197712	2.11949	positive	enamdisc	pluskal_enamine_5010_N10_id
COENPCGIWXJGSU-UHFFFAOYSA-N	COENPCGIWXJGSU	CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1	CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1	Z773568168	['Z773568168', 'N-[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide', '2-(cyclohexylformamido)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]propanamide', 'Z773568168', '2-(cyclohexylformamido)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]propanamide', None]	320.184841	1.5387799999999998	both	enamdisc	pluskal_enamine_5010_N10_id
XIPNJNCBZXKADO-UHFFFAOYSA-N	XIPNJNCBZXKADO	O=C(CCC1CCCNC1)NCc1ccccc1C(=O)O	O=C(CCC1CCCNC1)NCc1ccccc1C(=O)O	Z2763812261	['Z2763812261', '2-{[3-(piperidin-3-yl)propanamido]methyl}benzoic acid', 'Z2763812261', '2-{[3-(piperidin-3-yl)propanamido]methyl}benzoic acid', None]	290.163043	1.6713799999999994	both	enamdisc	pluskal_enamine_5010_N10_id
XMASWHROKIDHTB-UHFFFAOYSA-N	XMASWHROKIDHTB	O=C(NCc1ncccn1)c1cc2c(cc1)C(=O)OC(c1ccccc1)C2	O=C(NCc1ncccn1)c1cc2c(cc1)C(=O)OC(c1ccccc1)C2	Z1474104500	['Z1474104500', '1-oxo-3-phenyl-N-(pyrimidin-2-ylmethyl)-3,4-dihydroisochromene-6-carboxamide', '1-oxo-3-phenyl-N-[(pyrimidin-2-yl)methyl]-3,4-dihydro-1H-2-benzopyran-6-carboxamide', 'Z1474104500', '1-oxo-3-phenyl-N-[(pyrimidin-2-yl)methyl]-3,4-dihydro-1H-2-benzopyran-6-carboxamide', None]	359.126991	2.587250000000001	both	enamdisc	pluskal_enamine_5010_N10_id
JYICCMVTLQAPLL-UHFFFAOYSA-N	JYICCMVTLQAPLL	COc1ccccc1N1CCN(C(C(=O)O)C2CC2)CC1	COc1ccccc1N1CCN(C(C(=O)O)C2CC2)CC1	AKOS015036427	"['AKOS015036427' 'Z1267839711'
 '2-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid']"	290.163043	0.8373799999999998	positive	enamdisc	pluskal_enamine_5010_N11_id
HONOFKKGVGSKOS-UHFFFAOYSA-N	HONOFKKGVGSKOS	O=S(=O)(c1cccc(-c2nnc3CCCCn32)c1)N1CCCC1	O=S(=O)(c1cccc(-c2nnc3CCCCn32)c1)N1CCCC1	CHEMBL4922093	['CHEMBL4922093', 'AKOS034006683', 'Z273627172', '3-(3-Pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine', '1-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzenesulfonyl)pyrrolidine', 'CHEMBL4922093', '1-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzenesulfonyl)pyrrolidine', None]	332.130697	1.5231600000000003	positive	enamdisc	pluskal_enamine_5010_N11_id
FIKAGUZHPUXAQY-UHFFFAOYSA-N	FIKAGUZHPUXAQY	CCOCCn1cc(-c2nc3ccccc3nc2)nn1	CCOCCn1cc(-c2nc3ccccc3nc2)nn1	Z2844819402	['Z2844819402', '2-[1-(2-ethoxyethyl)-1H-1,2,3-triazol-4-yl]quinoxaline', 'Z2844819402', '2-[1-(2-ethoxyethyl)-1H-1,2,3-triazol-4-yl]quinoxaline', None]	269.12766	1.11636	positive	enamdisc	pluskal_enamine_5010_N11_id
JZRLBYSYNROEJC-UHFFFAOYSA-N	JZRLBYSYNROEJC	O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cc2c(cc1)CCCC2	O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cc2c(cc1)CCCC2	AKOS034030701	['AKOS034030701', 'N-{[1-(2-hydroxyethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}-5,6,7,8-tetrahydronaphthalene-2-carboxamide', 'AKOS034030701', 'N-{[1-(2-hydroxyethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}-5,6,7,8-tetrahydronaphthalene-2-carboxamide', None]	343.153206	1.9186400000000008	both	enamdisc	pluskal_enamine_5010_N11_id
ROERGCPPWLILOX-UHFFFAOYSA-N	ROERGCPPWLILOX	CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1	CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1	Z1510349229	['Z1510349229', '1-(2,2-Dimethyloxan-4-yl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea', '1-(2,2-dimethyloxan-4-yl)-3-{[1-(4-fluorophenyl)cyclopropyl]methyl}urea', 'Z1510349229', '1-(2,2-dimethyloxan-4-yl)-3-{[1-(4-fluorophenyl)cyclopropyl]methyl}urea', None]	320.190006	3.0593900000000014	both	enamdisc	pluskal_enamine_5010_N11_id
BWUPTBZAPZHERA-UHFFFAOYSA-N	BWUPTBZAPZHERA	COc1c(OCC(N)=O)ccc(CNC(=O)N2CCCC2Cc2ccccc2)c1	COc1c(OCC(N)=O)ccc(CNC(=O)N2CCCC2Cc2ccccc2)c1	2-benzyl-N-{[4-(carbamoylmethoxy)-3-methoxyphenyl]methyl}pyrrolidine-1-carboxamide	['2-benzyl-N-{[4-(carbamoylmethoxy)-3-methoxyphenyl]methyl}pyrrolidine-1-carboxamide']	397.200156	1.4417600000000006	both	enamdisc	pluskal_enamine_5010_N11_id
HDXXZDCMKWATEE-UHFFFAOYSA-N	HDXXZDCMKWATEE	Cc1c(F)cc(CNC(=O)CN2CCCCC(O)C2=O)cc1	Cc1c(F)cc(CNC(=O)CN2CCCCC(O)C2=O)cc1	AKOS033894383	"['AKOS033894383' 'Z2398667210'
 'N-[(3-fluoro-4-methylphenyl)methyl]-2-(3-hydroxy-2-oxoazepan-1-yl)acetamide']"	308.153621	1.0143	both	enamdisc	pluskal_enamine_5010_N11_id
HUQQWKNGWXYHBE-UHFFFAOYSA-N	HUQQWKNGWXYHBE	Cn1cc(-c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)cn1	Cn1cc(-c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)cn1	Z2902574654	['Z2902574654', '6-bromo-4-[3-(1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z2902574654', '6-bromo-4-[3-(1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	359.997036	1.7806299999999995	both	enamdisc	pluskal_enamine_5010_N11_id
JDJZYCOUOHVJEV-UHFFFAOYSA-N	JDJZYCOUOHVJEV	Cc1cc(Br)cc(C)c1S(=O)(=O)N1CCCC(n2cncn2)C1	Cc1cc(Br)cc(C)c1S(=O)(=O)N1CCCC(n2cncn2)C1	AKOS033223243	['AKOS033223243', 'Z1271477660', '1-(4-bromo-2,6-dimethylbenzenesulfonyl)-3-(1H-1,2,4-triazol-1-yl)piperidine', 'AKOS033223243', '1-(4-bromo-2,6-dimethylbenzenesulfonyl)-3-(1H-1,2,4-triazol-1-yl)piperidine', None]	398.041209	2.465810000000001	positive	enamdisc	pluskal_enamine_5010_N12_id
NJWIMGMSEUJRCR-UHFFFAOYSA-N	NJWIMGMSEUJRCR	O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1	O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1	Z1003543642	['Z1003543642', '5-{[4-(pyridazin-3-yl)piperazin-1-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', 'Z1003543642', '5-{[4-(pyridazin-3-yl)piperazin-1-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one', None]	360.100459	0.1399499999999994	both	enamdisc	pluskal_enamine_5010_N12_id
OJOGHEJAFRWKSY-DZGCQCFKSA-N	OJOGHEJAFRWKSY	O=C(CN1C(=O)NC2(CCCC2)C1=O)NC1c2ccccc2CC1O	O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O	Z1529512185	['Z1529512185', '2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide', 'Z1529512185', '2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide', None]	343.153206	0.5160799999999988	both	enamdisc	pluskal_enamine_5010_N12_id
IVJBDQALWFTWFB-UHFFFAOYSA-N	IVJBDQALWFTWFB	O=C(c1c[nH]c2c1nccc2)N1CCCC1C1CCC1	O=C(c1c[nH]c2c1nccc2)N1CCCC1C1CCC1	AKOS033741929	['AKOS033741929', 'Z2027569533', '(2-cyclobutylpyrrolidin-1-yl)-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanone', '2-cyclobutyl-1-{1H-pyrrolo[3,2-b]pyridine-3-carbonyl}pyrrolidine', 'AKOS033741929', '2-cyclobutyl-1-{1H-pyrrolo[3,2-b]pyridine-3-carbonyl}pyrrolidine', None]	269.152812	2.484470000000001	both	enamdisc	pluskal_enamine_5010_N12_id
VMZLXEWFPWBERK-UHFFFAOYSA-N	VMZLXEWFPWBERK	CCn1nccc1S(=O)(=O)N1c2ccccc2CC1C(=O)O	CCn1nccc1S(=O)(=O)N1c2ccccc2CC1C(=O)O	AKOS033569279	['AKOS033569279', '1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-2,3-dihydro-1H-indole-2-carboxylic acid', 'AKOS033569279', '1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-2,3-dihydro-1H-indole-2-carboxylic acid', None]	321.078327	0.56427	negative	enamdisc	pluskal_enamine_5010_N12_id
RLDNYSLVQSXVHS-UHFFFAOYSA-N	RLDNYSLVQSXVHS	CCOc1cccc(N2CCN(C(=O)NC3CC3)CC2)n1	CCOc1cccc(N2CCN(C(=O)NC3CC3)CC2)n1	Z1143578132	['Z1143578132', 'N-cyclopropyl-4-(6-ethoxypyridin-2-yl)piperazine-1-carboxamide', 'Z1143578132', 'N-cyclopropyl-4-(6-ethoxypyridin-2-yl)piperazine-1-carboxamide', None]	290.174276	0.6312799999999994	positive	enamdisc	pluskal_enamine_5010_N12_id
ZDXHGTXNEVAKRA-UHFFFAOYSA-N	ZDXHGTXNEVAKRA	CCc1c(F)c(N2CCN(C(=O)C3CCCO3)CC2)ncn1	CCc1c(F)c(N2CCN(C(=O)C3CCCO3)CC2)ncn1	Z1539209826	['Z1539209826', '4-ethyl-5-fluoro-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidine', 'Z1539209826', '4-ethyl-5-fluoro-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidine', None]	308.164854	0.5703799999999999	positive	enamdisc	pluskal_enamine_5010_N12_id
CKXSVGDNCINXHZ-UHFFFAOYSA-N	CKXSVGDNCINXHZ	CC1CN(C(=O)Nc2c(C(C)C)n(-c3ccccc3Cl)nc2)C1	CC1CN(C(=O)Nc2c(C(C)C)n(-c3ccccc3Cl)nc2)C1	Z2110302246	['Z2110302246', 'N-[1-(2-chlorophenyl)-5-(propan-2-yl)-1H-pyrazol-4-yl]-3-methylazetidine-1-carboxamide', 'Z2110302246', 'N-[1-(2-chlorophenyl)-5-(propan-2-yl)-1H-pyrazol-4-yl]-3-methylazetidine-1-carboxamide', None]	332.140389	3.5073700000000025	positive	enamdisc	pluskal_enamine_5010_N12_id
CAZFODBEHPOFAY-UHFFFAOYSA-N	CAZFODBEHPOFAY	O=C(Nc1nc2c(CCCC2)s1)c1cn(C2CCNCC2)nn1	O=C(Nc1nc2c(CCCC2)s1)c1cn(C2CCNCC2)nn1	Z1118939086	['Z1118939086', '1-(piperidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-1,2,3-triazole-4-carboxamide', 'Z1118939086', '1-(piperidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-1,2,3-triazole-4-carboxamide', None]	332.14193	1.2454599999999996	positive	enamdisc	pluskal_enamine_5010_N13_id
MRRPMNPUWQUDNI-UHFFFAOYSA-N	MRRPMNPUWQUDNI	CCc1cc(NC(=O)CC(C)C2CCCNC2)c(O)cc1	CCc1cc(NC(=O)CC(C)C2CCCNC2)c(O)cc1	AKOS019618128	['AKOS019618128', 'N-(5-ethyl-2-hydroxyphenyl)-3-(piperidin-3-yl)butanamide', 'AKOS019618128', 'N-(5-ethyl-2-hydroxyphenyl)-3-(piperidin-3-yl)butanamide', None]	290.199428	2.02117	both	enamdisc	pluskal_enamine_5010_N13_id
JCFABBDKFXJJTP-UHFFFAOYSA-N	JCFABBDKFXJJTP	CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C	CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C	AKOS033440737	['AKOS033440737', '3-(1-butyl-5-methyl-1H-pyrazol-4-yl)-1-[(2-methyloxan-4-yl)methyl]urea', 'AKOS033440737', '3-(1-butyl-5-methyl-1H-pyrazol-4-yl)-1-[(2-methyloxan-4-yl)methyl]urea', None]	308.221226	2.492900000000001	both	enamdisc	pluskal_enamine_5010_N13_id
JQMYBGQCAWUHHK-UHFFFAOYSA-N	JQMYBGQCAWUHHK	CC(C)C(=O)NCC1CCCN(Cc2nc(-c3ccc(F)cc3)no2)C1	CC(C)C(=O)NCC1CCCN(Cc2nc(-c3ccc(F)cc3)no2)C1	Z1015160320	['Z1015160320', 'N-[(1-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]-2-methylpropanamide', 'Z1015160320', 'N-[(1-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]-2-methylpropanamide', None]	360.196154	2.4251700000000005	both	enamdisc	pluskal_enamine_5010_N13_id
LRROEBKHYOTWON-UHFFFAOYSA-N	LRROEBKHYOTWON	COc1nscc1CN(C)c1ncncc1Cl	COc1nscc1CN(C)c1ncncc1Cl	Z3077988255	['Z3077988255', '5-chloro-N-[(3-methoxy-1,2-thiazol-4-yl)methyl]-N-methylpyrimidin-4-amine', 'Z3077988255', '5-chloro-N-[(3-methoxy-1,2-thiazol-4-yl)methyl]-N-methylpyrimidin-4-amine', None]	270.03421	1.33377	positive	enamdisc	pluskal_enamine_5010_N13_id
PTZOXUDHPREADE-UHFFFAOYSA-N	PTZOXUDHPREADE	Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1	Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1	N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-3-(pyrrolidin-3-yl)propanamide	['N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-3-(pyrrolidin-3-yl)propanamide']	321.096954	2.6928800000000006	both	enamdisc	pluskal_enamine_5010_N13_id
WOSCBGMSSRWZNK-UHFFFAOYSA-N	WOSCBGMSSRWZNK	Cc1nc(-c2cc3c(CCN(C(=O)C4CCc5c(C4)n(C)nc5)C3)s2)cs1	Cc1nc(-c2cc3c(CCN(C(=O)C4CCc5c(C4)n(C)nc5)C3)s2)cs1	1-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1H-indazole	['1-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1H-indazole']	398.123503	2.9497500000000016	positive	enamdisc	pluskal_enamine_5010_N13_id
XLUJBNFTTJIMLG-UHFFFAOYSA-N	XLUJBNFTTJIMLG	CN1CCOc2c1cc(NC(=O)c1coc(C3CCOCC3)n1)cc2	CN1CCOc2c1cc(NC(=O)c1coc(C3CCOCC3)n1)cc2	Z1885111839	['Z1885111839', 'N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', 'Z1885111839', 'N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', None]	343.153206	1.3164499999999997	positive	enamdisc	pluskal_enamine_5010_N13_id
MXRUBWYDERXQKJ-UHFFFAOYSA-N	MXRUBWYDERXQKJ	Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C	Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C	Z494697420	['Z494697420', '1-[1-(1,5-Dimethylpyrazol-4-yl)ethyl]-3-(1-methylsulfonylpiperidin-4-yl)urea', '3-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(1-methanesulfonylpiperidin-4-yl)urea', 'Z494697420', '3-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(1-methanesulfonylpiperidin-4-yl)urea', None]	343.167811	0.4033000000000004	both	enamdisc	pluskal_enamine_5010_N14_id
IXBXZTWSSVNKPD-UHFFFAOYSA-N	IXBXZTWSSVNKPD	COc1cc(CC(=O)O)c(S(=O)(=O)NCC(F)F)cc1	COc1cc(CC(=O)O)c(S(=O)(=O)NCC(F)F)cc1	Z1493056661	['Z1493056661', '2-{2-[(2,2-difluoroethyl)sulfamoyl]-5-methoxyphenyl}acetic acid', 'Z1493056661', '2-{2-[(2,2-difluoroethyl)sulfamoyl]-5-methoxyphenyl}acetic acid', None]	309.04825	0.2405699999999997	negative	enamdisc	pluskal_enamine_5010_N14_id
BKBRCRDREJQBDH-UHFFFAOYSA-N	BKBRCRDREJQBDH	COc1cccc2c1CN(C(=O)NC1CCN(CC(=O)N(C)C)CC1)C2	COc1cccc2c1CN(C(=O)NC1CCN(CC(=O)N(C)C)CC1)C2	Z2698196622	['Z2698196622', 'N-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}-4-methoxy-2,3-dihydro-1H-isoindole-2-carboxamide', 'Z2698196622', 'N-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}-4-methoxy-2,3-dihydro-1H-isoindole-2-carboxamide', None]	360.216141	0.701170000000001	positive	enamdisc	pluskal_enamine_5010_N14_id
PXDLGESZZKLDMM-UHFFFAOYSA-N	PXDLGESZZKLDMM	Cn1c(=O)c2c(ncc(C(=O)N3CCOC(c4ccccc4F)C3)c2)n(C)c1=O	Cn1c(=O)c2c(ncc(C(=O)N3CCOC(c4ccccc4F)C3)c2)n(C)c1=O	Z1069637376	['Z1069637376', '6-[2-(2-fluorophenyl)morpholine-4-carbonyl]-1,3-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione', 'Z1069637376', '6-[2-(2-fluorophenyl)morpholine-4-carbonyl]-1,3-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione', None]	398.139033	2.2469400000000004	positive	enamdisc	pluskal_enamine_5010_N14_id
UZXLFWBBYNZMFP-UHFFFAOYSA-N	UZXLFWBBYNZMFP	O=C(NC1CCCc2c1ccc(F)c2)c1ncnc(C(F)F)c1	O=C(NC1CCCc2c1ccc(F)c2)c1ncnc(C(F)F)c1	AKOS034094699	"['AKOS034094699' 'Z2958167408'
 '6-(difluoromethyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine-4-carboxamide']"	321.108897	3.141860000000001	missing	enamdisc	pluskal_enamine_5010_N14_id
ASSXUUOIQWILOR-UHFFFAOYSA-N	ASSXUUOIQWILOR	O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1	O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1	AKOS021959395	"['AKOS021959395' 'Z2697268496'
 'N-[(4-CHLOROPHENYL)METHYL]-5H,6H,8H-IMIDAZO[2,1-C][1,4]OXAZINE-2-CARBOXAMIDE']"	291.077454	1.83257	positive	enamdisc	pluskal_enamine_5010_N14_id
QDFXYCUFNXISNG-UHFFFAOYSA-N	QDFXYCUFNXISNG	NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1	NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1	4-[4-(hydroxymethyl)piperidin-1-yl]benzenesulfonamide	['4-[4-(hydroxymethyl)piperidin-1-yl]benzenesulfonamide', 'Z759957788', '4-[4-(hydroxymethyl)piperidin-1-yl]benzene-1-sulfonamide', '4-[4-(hydroxymethyl)piperidin-1-yl]benzenesulfonamide', '4-[4-(hydroxymethyl)piperidin-1-yl]benzene-1-sulfonamide', None]	270.103813	0.0540800000000003	positive	enamdisc	pluskal_enamine_5010_N14_id
OGPLJMVOZXRNQD-UHFFFAOYSA-N	OGPLJMVOZXRNQD	O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC(N2CCOC2=O)CC1	O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC(N2CCOC2=O)CC1	Z2648233426	['Z2648233426', '2-cyclopropyl-6-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one', 'Z2648233426', '2-cyclopropyl-6-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one', None]	332.148455	1.49457	both	enamdisc	pluskal_enamine_5010_N14_id
QAEVBCKCEIOLLA-NSHDSACASA-N	QAEVBCKCEIOLLA	O=C(O)C1CCCN1C(=O)Cc1cc2c(cc1)OCCO2	O=C(O)[C@@H]1CCCN1C(=O)Cc1cc2c(cc1)OCCO2	AKOS026966685	"['AKOS026966685' 'Z98656540'
 '(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]pyrrolidine-2-carboxylic acid']"	291.110673	0.0963700000000002	both	enamdisc	pluskal_enamine_5010_N15_id
LNBFZIBNGICEHF-UHFFFAOYSA-N	LNBFZIBNGICEHF	CS(=O)(=O)C1CCN(C(=O)c2cc3c(cc2)scc3)C1	CS(=O)(=O)C1CCN(C(=O)c2cc3c(cc2)scc3)C1	Z2004651490	['Z2004651490', '1-(1-benzothiophene-5-carbonyl)-3-methanesulfonylpyrrolidine', 'Z2004651490', '1-(1-benzothiophene-5-carbonyl)-3-methanesulfonylpyrrolidine', None]	309.049335	1.6772700000000005	both	enamdisc	pluskal_enamine_5010_N15_id
YWYHCLQATCUXJJ-UHFFFAOYSA-N	YWYHCLQATCUXJJ	Cc1cc(C(=O)N2CCC(Cc3ccccc3)C2)no1	Cc1cc(C(=O)N2CCC(Cc3ccccc3)C2)no1	AKOS033200406	['AKOS033200406', 'Z1260119550', '3-(3-benzylpyrrolidine-1-carbonyl)-5-methyl-1,2-oxazole', 'AKOS033200406', '3-(3-benzylpyrrolidine-1-carbonyl)-5-methyl-1,2-oxazole', None]	270.136828	2.523690000000001	positive	enamdisc	pluskal_enamine_5010_N15_id
RFADLVBLBNWYRW-UHFFFAOYSA-N	RFADLVBLBNWYRW	Cn1ccnc1-c1cc(NC(=O)c2c3OCOc3ccc2)ccc1	Cn1ccnc1-c1cc(NC(=O)c2c3OCOc3ccc2)ccc1	AKOS034582559	['AKOS034582559', 'Z773662018', 'N-[3-(1-methylimidazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide', 'N-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1,3-dioxaindane-4-carboxamide', 'AKOS034582559', 'N-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1,3-dioxaindane-4-carboxamide', None]	321.111341	1.3279399999999997	both	enamdisc	pluskal_enamine_5010_N15_id
NHQOGEHHUMQEAI-UHFFFAOYSA-N	NHQOGEHHUMQEAI	CC(c1cccc(C#N)c1)N(C)C(=O)CCc1c2ccccc2n[nH]1	CC(c1cccc(C#N)c1)N(C)C(=O)CCc1c2ccccc2n[nH]1	N-[1-(3-cyanophenyl)ethyl]-3-(1H-indazol-3-yl)-N-methylpropanamide	['N-[1-(3-cyanophenyl)ethyl]-3-(1H-indazol-3-yl)-N-methylpropanamide']	332.163711	2.994230000000001	both	enamdisc	pluskal_enamine_5010_N15_id
VHHAZPFCHNGAQK-UHFFFAOYSA-N	VHHAZPFCHNGAQK	Cn1nc(C(=O)N(Cc2ccccc2F)C2CCCCC2)ccc1=O	Cn1nc(C(=O)N(Cc2ccccc2F)C2CCCCC2)ccc1=O	Z1134605459	['Z1134605459', 'N-cyclohexyl-N-[(2-fluorophenyl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide', 'Z1134605459', 'N-cyclohexyl-N-[(2-fluorophenyl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide', None]	343.169605	3.6849700000000025	positive	enamdisc	pluskal_enamine_5010_N15_id
DFNLNHQZZOXRTP-UHFFFAOYSA-N	DFNLNHQZZOXRTP	CC1(CNC(=O)c2ccc(CN3CCCCC3=O)cc2)OCCc2c1ccs2	CC1(CNC(=O)c2ccc(CN3CCCCC3=O)cc2)OCCc2c1ccs2	Z2175122062	['Z2175122062', 'N-({4-methyl-4H,6H,7H-thieno[3,2-c]pyran-4-yl}methyl)-4-[(2-oxopiperidin-1-yl)methyl]benzamide', 'Z2175122062', 'N-({4-methyl-4H,6H,7H-thieno[3,2-c]pyran-4-yl}methyl)-4-[(2-oxopiperidin-1-yl)methyl]benzamide', None]	398.166414	3.259660000000002	positive	enamdisc	pluskal_enamine_5010_N15_id
RMGBGDAUHLJGJT-UHFFFAOYSA-N	RMGBGDAUHLJGJT	COCc1cc(NC(=O)NC2CCN(C3CCN(C)CC3)CC2)ccc1	COCc1cc(NC(=O)NC2CCN(C3CCN(C)CC3)CC2)ccc1	AKOS034741473	"['AKOS034741473', 'Z963162166', '1-[3-(Methoxymethyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea', ""3-[3-(methoxymethyl)phenyl]-1-{1'-methyl-[1,4'-bipiperidin]-4-yl}urea"", 'AKOS034741473', ""3-[3-(methoxymethyl)phenyl]-1-{1'-methyl-[1,4'-bipiperidin]-4-yl}urea"", None]"	360.252526	2.07778	both	enamdisc	pluskal_enamine_5010_N15_id
JEEMPJHPIUBDTF-UHFFFAOYSA-N	JEEMPJHPIUBDTF	O=C(NCC1CCN1C1CCOCC1)c1cc(F)c2ncccc2c1	O=C(NCC1CCN1C1CCOCC1)c1cc(F)c2ncccc2c1	AKOS034099426	['AKOS034099426', '8-fluoro-N-{[1-(oxan-4-yl)azetidin-2-yl]methyl}quinoline-6-carboxamide', 'AKOS034099426', '8-fluoro-N-{[1-(oxan-4-yl)azetidin-2-yl]methyl}quinoline-6-carboxamide', None]	343.169605	1.87387	both	enamdisc	pluskal_enamine_5010_N16_id
ZVJBGDLISLKIPD-UHFFFAOYSA-N	ZVJBGDLISLKIPD	CCn1cc(Cl)cc1C(=O)NCC(N)c1ccccc1	CCn1cc(Cl)cc1C(=O)NCC(N)c1ccccc1	AKOS012421685	['AKOS012421685', 'Z1095162884', 'N-(2-amino-2-phenylethyl)-4-chloro-1-ethylpyrrole-2-carboxamide', 'N-(2-amino-2-phenylethyl)-4-chloro-1-ethyl-1H-pyrrole-2-carboxamide', 'AKOS012421685', 'N-(2-amino-2-phenylethyl)-4-chloro-1-ethyl-1H-pyrrole-2-carboxamide', None]	291.11384	2.4817800000000005	positive	enamdisc	pluskal_enamine_5010_N16_id
HRZUDUHZDCCMHG-UHFFFAOYSA-N	HRZUDUHZDCCMHG	CC(C)NC(=O)NC(=O)C(C)N(C)C1CCNC1=O	CC(C)NC(=O)NC(=O)C(C)N(C)C1CCNC1=O	1-{2-[methyl(2-oxopyrrolidin-3-yl)amino]propanoyl}-3-(propan-2-yl)urea	['1-{2-[methyl(2-oxopyrrolidin-3-yl)amino]propanoyl}-3-(propan-2-yl)urea']	270.169191	-0.5705999999999984	positive	enamdisc	pluskal_enamine_5010_N16_id
AXRRIVFXSRMBAS-UHFFFAOYSA-N	AXRRIVFXSRMBAS	Cc1nn(C)c(C(=O)NCC2CCN(Cc3cccs3)CC2)c1	Cc1nn(C)c(C(=O)NCC2CCN(Cc3cccs3)CC2)c1	AKOS034724522	['AKOS034724522', 'Z952598990', '2,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrazole-3-carboxamide', '1,3-dimethyl-N-({1-[(thiophen-2-yl)methyl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide', 'AKOS034724522', '1,3-dimethyl-N-({1-[(thiophen-2-yl)methyl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide', None]	332.167082	2.2678899999999995	positive	enamdisc	pluskal_enamine_5010_N16_id
FBPQNXVNDMESCF-CVEARBPZSA-N	FBPQNXVNDMESCF	Nc1c2ncn(CC3CCC(C(=O)N4CCCC5(CCCCC5)C4)O3)c2ncn1	Nc1c2ncn(C[C@H]3CC[C@@H](C(=O)N4CCCC5(CCCCC5)C4)O3)c2ncn1	rac-9-{[(2R,5S)-5-{2-azaspiro[5.5]undecane-2-carbonyl}oxolan-2-yl]methyl}-9H-purin-6-amine	['rac-9-{[(2R,5S)-5-{2-azaspiro[5.5]undecane-2-carbonyl}oxolan-2-yl]methyl}-9H-purin-6-amine']	398.243024	1.7199699999999989	positive	enamdisc	pluskal_enamine_5010_N16_id
YXROBZUBRJCWMM-UHFFFAOYSA-N	YXROBZUBRJCWMM	Cc1cc(C(=O)Nc2cc(F)c(OC(F)F)cc2)nn1-c1ccccc1	Cc1cc(C(=O)Nc2cc(F)c(OC(F)F)cc2)nn1-c1ccccc1	Z737665926	['Z737665926', 'N-[4-(difluoromethoxy)-3-fluorophenyl]-5-methyl-1-phenylpyrazole-3-carboxamide', 'N-[4-(difluoromethoxy)-3-fluorophenyl]-5-methyl-1-phenyl-1H-pyrazole-3-carboxamide', 'Z737665926', 'N-[4-(difluoromethoxy)-3-fluorophenyl]-5-methyl-1-phenyl-1H-pyrazole-3-carboxamide', None]	361.103811	3.031070000000001	both	enamdisc	pluskal_enamine_5010_N16_id
LWOHIUVSGFRLGL-UHFFFAOYSA-N	LWOHIUVSGFRLGL	CNC(=O)c1cc(NC(=O)c2cc3ccccc3[nH]c2=O)ccc1	CNC(=O)c1cc(NC(=O)c2cc3ccccc3[nH]c2=O)ccc1	Z237170326	['Z237170326', 'N-[3-(methylcarbamoyl)phenyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide', 'Z237170326', 'N-[3-(methylcarbamoyl)phenyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide', None]	321.111341	2.12144	both	enamdisc	pluskal_enamine_5010_N16_id
ZHOCJVQSMFYRCR-UHFFFAOYSA-N	ZHOCJVQSMFYRCR	CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cc(O)ccc1	CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cc(O)ccc1	Z144404412	['Z144404412', '2-(3,5-dimethyl-1,1-dioxo-2H-1lambda6,2,6-thiadiazin-4-yl)-N-(3-hydroxyphenyl)acetamide', 'Z144404412', '2-(3,5-dimethyl-1,1-dioxo-2H-1lambda6,2,6-thiadiazin-4-yl)-N-(3-hydroxyphenyl)acetamide', None]	309.078327	0.4606799999999994	both	enamdisc	pluskal_enamine_5010_N16_id
WHJVNTOKMOUOMI-WPRPVWTQSA-N	WHJVNTOKMOUOMI	O=C(O)C1CC(O)CN1S(=O)(=O)c1ccccc1	O=C(O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1	SCHEMBL17822348	['SCHEMBL17822348', 'AKOS014041755', 'Z1245779899', '(2S,4S)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid', 'SCHEMBL17822348', '(2S,4S)-1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid', None]	271.051444	-0.2129099999999995	negative	enamdisc	pluskal_enamine_5010_N17_id
QOBJKLRECSDOSW-UHFFFAOYSA-N	QOBJKLRECSDOSW	CCOCCN1C(=O)NC2c3c(ccc(C)c3)OC13CCCOC23	CCOCCN1C(=O)NC2c3c(ccc(C)c3)OC13CCCOC23	15-(2-ethoxyethyl)-6-methyl-2,11-dioxa-15,17-diazatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7-trien-16-one	['15-(2-ethoxyethyl)-6-methyl-2,11-dioxa-15,17-diazatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7-trien-16-one']	332.173607	1.7936900000000002	positive	enamdisc	pluskal_enamine_5010_N17_id
PFVARJBMYZPUPT-UHFFFAOYSA-N	PFVARJBMYZPUPT	Cn1cnc2c1ccc(C(=O)N1CCc3ccccc3C1)c2	Cn1cnc2c1ccc(C(=O)N1CCc3ccccc3C1)c2	AKOS027597407	['AKOS027597407', 'Z1505719712', '2-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline', 'AKOS027597407', '2-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline', None]	291.137162	2.17925	positive	enamdisc	pluskal_enamine_5010_N17_id
GCOABGURADTSCF-UHFFFAOYSA-N	GCOABGURADTSCF	Cc1c(C)c2c(NCc3nccn3C(F)F)ncnc2s1	Cc1c(C)c2c(NCc3nccn3C(F)F)ncnc2s1	Z909627788	['Z909627788', 'N-{[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine', 'Z909627788', 'N-{[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine', None]	309.085973	2.5386800000000003	both	enamdisc	pluskal_enamine_5010_N17_id
HPVYEBNQXQSXJD-UHFFFAOYSA-N	HPVYEBNQXQSXJD	CSCc1c(CNC(=O)c2c(C(F)F)n(C3CCNC3)nn2)ccc(F)c1	CSCc1c(CNC(=O)c2c(C(F)F)n(C3CCNC3)nn2)ccc(F)c1	AKOS034044088	['AKOS034044088', '5-(difluoromethyl)-N-({4-fluoro-2-[(methylsulfanyl)methyl]phenyl}methyl)-1-(pyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxamide', 'AKOS034044088', '5-(difluoromethyl)-N-({4-fluoro-2-[(methylsulfanyl)methyl]phenyl}methyl)-1-(pyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxamide', None]	399.134066	2.4633600000000007	positive	enamdisc	pluskal_enamine_5010_N17_id
RNWSCTVQXLCQAN-UHFFFAOYSA-N	RNWSCTVQXLCQAN	CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1	CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1	Z2442316051	['Z2442316051', '3-(4-methanesulfonylphenyl)-5-[2-(pyrrolidin-3-yl)ethyl]-1,2,4-oxadiazole', 'Z2442316051', '3-(4-methanesulfonylphenyl)-5-[2-(pyrrolidin-3-yl)ethyl]-1,2,4-oxadiazole', None]	321.114712	1.1394599999999997	positive	enamdisc	pluskal_enamine_5010_N17_id
DZQDNVFRDZJTOP-UHFFFAOYSA-N	DZQDNVFRDZJTOP	O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1	O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1	AKOS033758663	['AKOS033758663', 'Z2089791064', 'N-cyclopentyl-2-[1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide', 'N-cyclopentyl-2-{1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}acetamide', 'AKOS033758663', 'N-cyclopentyl-2-{1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}acetamide', None]	361.157246	2.09777	both	enamdisc	pluskal_enamine_5010_N17_id
KLNOECGKIAAORT-UHFFFAOYSA-N	KLNOECGKIAAORT	Cc1ccc(-c2nc(CC(=O)NCC3CCN(C)CC3)cs2)cc1	Cc1ccc(-c2nc(CC(=O)NCC3CCN(C)CC3)cs2)cc1	AKOS032971723	['AKOS032971723', 'Z1000830152', '2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide', 'AKOS032971723', '2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide', None]	343.171833	2.6295800000000007	positive	enamdisc	pluskal_enamine_5010_N17_id
ZHMFQBHQJZIUSI-UHFFFAOYSA-N	ZHMFQBHQJZIUSI	Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1	Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1	N-(2,3-dimethylphenyl)-N-methyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonamide	['N-(2,3-dimethylphenyl)-N-methyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-sulfonamide']	321.114712	1.0470899999999992	positive	enamdisc	pluskal_enamine_5010_N18_id
ZHICKQVFTBWYDM-UHFFFAOYSA-N	ZHICKQVFTBWYDM	Cc1cc(C(=O)N2CCC(C(=O)N(C)c3ccccc3)C2)c(Br)cc1	Cc1cc(C(=O)N2CCC(C(=O)N(C)c3ccccc3)C2)c(Br)cc1	Z1967843271	['Z1967843271', '1-(2-bromo-5-methylbenzoyl)-N-methyl-N-phenylpyrrolidine-3-carboxamide', 'Z1967843271', '1-(2-bromo-5-methylbenzoyl)-N-methyl-N-phenylpyrrolidine-3-carboxamide', None]	400.07864	3.392590000000003	positive	enamdisc	pluskal_enamine_5010_N18_id
KDYMLFQGVDPCSJ-UHFFFAOYSA-N	KDYMLFQGVDPCSJ	O=C(NCC1(O)CCOCC1)C1(c2ccc(Cl)cc2)CC1	O=C(NCC1(O)CCOCC1)C1(c2ccc(Cl)cc2)CC1	AKOS017586739	"['AKOS017586739' 'Z1286191611'
 '1-(4-chlorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]cyclopropane-1-carboxamide']"	309.113171	1.97459	both	enamdisc	pluskal_enamine_5010_N18_id
NEIDPDZKSLEKHO-MLCCFXAWSA-N	NEIDPDZKSLEKHO	CC(C)(C)c1ccc(C2CCCN2C(=O)CC2NC(=O)NC2=O)cc1	CC(C)(C)c1ccc(C2CCCN2C(=O)C[C@@H]2NC(=O)NC2=O)cc1	Z1545998545	['Z1545998545', '(5S)-5-{2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione', 'Z1545998545', '(5S)-5-{2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione', None]	343.189592	2.13628	positive	enamdisc	pluskal_enamine_5010_N18_id
WNPTUDYDNBFHMP-UHFFFAOYSA-N	WNPTUDYDNBFHMP	O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCCC1	O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCCC1	Z432520874	['Z432520874', '2-(4-fluorobenzenesulfonyl)-1-(pyrrolidin-1-yl)ethan-1-one', 'Z432520874', '2-(4-fluorobenzenesulfonyl)-1-(pyrrolidin-1-yl)ethan-1-one', None]	271.067843	1.1137900000000005	positive	enamdisc	pluskal_enamine_5010_N18_id
VTPSFVFTODPTQQ-UHFFFAOYSA-N	VTPSFVFTODPTQQ	CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1	CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1	AKOS026368748	['AKOS026368748', 'Z1869748807', '2-{2-[(4-tert-butylphenyl)formamido]acetamido}-2-cyclopropylacetic acid', 'AKOS026368748', '2-{2-[(4-tert-butylphenyl)formamido]acetamido}-2-cyclopropylacetic acid', None]	332.173607	1.5838799999999995	both	enamdisc	pluskal_enamine_5010_N18_id
STJAPSSBPJEAEI-UHFFFAOYSA-N	STJAPSSBPJEAEI	COc1cccc2c1CCN(CC(=O)NCC(C)(C)N1CCOCC1)C2	COc1cccc2c1CCN(CC(=O)NCC(C)(C)N1CCOCC1)C2	AKOS033495800	['AKOS033495800', 'Z1643502273', '2-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide', 'AKOS033495800', '2-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide', None]	361.236542	0.7084700000000017	positive	enamdisc	pluskal_enamine_5010_N18_id
SXBAZUOKCIRPAI-UHFFFAOYSA-N	SXBAZUOKCIRPAI	O=C(CC1CCCCO1)NCCc1cc(C(=O)O)ccc1	O=C(CC1CCCCO1)NCCc1cc(C(=O)O)ccc1	AKOS018929434	['AKOS018929434', '3-[2-[[2-(Oxan-2-yl)acetyl]amino]ethyl]benzoic acid', 'Z1397972793', '3-{2-[2-(oxan-2-yl)acetamido]ethyl}benzoic acid', 'AKOS018929434', '3-{2-[2-(oxan-2-yl)acetamido]ethyl}benzoic acid', None]	291.147058	1.89328	both	enamdisc	pluskal_enamine_5010_N18_id
DGRURZPJYIGJSV-UHFFFAOYSA-N	DGRURZPJYIGJSV	Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2	Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2	AKOS032996096	['AKOS032996096', 'Z1031095794', 'N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide', 'AKOS032996096', 'N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide', None]	321.114712	2.10888	negative	enamdisc	pluskal_enamine_5010_N19_id
NSBZGGGXCNQBBH-KBPBESRZSA-N	NSBZGGGXCNQBBH	COC1CCCCC1NC(=O)c1cccc(CC(=O)O)c1	CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1	Z2295871509	['Z2295871509', '2-(3-{[(1S,2S)-2-methoxycyclohexyl]carbamoyl}phenyl)acetic acid', 'Z2295871509', '2-(3-{[(1S,2S)-2-methoxycyclohexyl]carbamoyl}phenyl)acetic acid', None]	291.147058	1.8916800000000005	both	enamdisc	pluskal_enamine_5010_N19_id
BVFFJCBGIXMIDG-UHFFFAOYSA-N	BVFFJCBGIXMIDG	COc1cccc(-c2nc(-c3ccncc3)no2)c1F	COc1cccc(-c2nc(-c3ccncc3)no2)c1F	AKOS033408213	['AKOS033408213', 'Z1537155242', '4-[5-(2-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine', 'AKOS033408213', '4-[5-(2-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine', None]	271.075705	1.72385	positive	enamdisc	pluskal_enamine_5010_N19_id
MLYIQRUOHGWOAY-UHFFFAOYSA-N	MLYIQRUOHGWOAY	COc1ccc(-c2nc(CCNC(=O)c3cc(S(C)(=O)=O)ccc3)co2)cc1	COc1ccc(-c2nc(CCNC(=O)c3cc(S(C)(=O)=O)ccc3)co2)cc1	Z1007446884	['Z1007446884', '3-methanesulfonyl-N-{2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethyl}benzamide', 'Z1007446884', '3-methanesulfonyl-N-{2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethyl}benzamide', None]	400.109293	1.6663399999999997	both	enamdisc	pluskal_enamine_5010_N19_id
GDXVBUDIIUGBIU-UHFFFAOYSA-N	GDXVBUDIIUGBIU	CCOc1ccc(C2(CNC(=O)c3nn(C)cc3)CCOCC2)cc1	CCOc1ccc(C2(CNC(=O)c3nn(C)cc3)CCOCC2)cc1	Z1066899076	['Z1066899076', 'N-{[4-(4-ethoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide', 'Z1066899076', 'N-{[4-(4-ethoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide', None]	343.189592	1.725169999999999	positive	enamdisc	pluskal_enamine_5010_N19_id
ZKLAMMVWROHZAF-OCPDBYLZSA-N	ZKLAMMVWROHZAF	Cc1ncc(NC(=O)C(=O)NC2CC3CC(CO)CC32)s1	Cc1ncc(NC(=O)C(=O)N[C@H]2C[C@H]3CC(CO)C[C@H]32)s1	rac-N-[(1R,5R,6S)-3-(hydroxymethyl)bicyclo[3.2.0]heptan-6-yl]-N'-(2-methyl-1,3-thiazol-5-yl)ethanediamide	"[""rac-N-[(1R,5R,6S)-3-(hydroxymethyl)bicyclo[3.2.0]heptan-6-yl]-N'-(2-methyl-1,3-thiazol-5-yl)ethanediamide""]"	309.114712	0.4778999999999996	both	enamdisc	pluskal_enamine_5010_N19_id
ZWWVAGMEBMNTED-UHFFFAOYSA-N	ZWWVAGMEBMNTED	COc1c(C(C)NC(=O)N2CCN(C3CCOCC3)CC2)cc(C)cc1	COc1c(C(C)NC(=O)N2CCN(C3CCOCC3)CC2)cc(C)cc1	AKOS033260569	['AKOS033260569', 'Z1326040703', 'N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-(oxan-4-yl)piperazine-1-carboxamide', 'AKOS033260569', 'N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-(oxan-4-yl)piperazine-1-carboxamide', None]	361.236542	1.99899	positive	enamdisc	pluskal_enamine_5010_N19_id
HMTWEXOCEGUXCU-UHFFFAOYSA-N	HMTWEXOCEGUXCU	CN(C)C(=O)c1ccc(CNC(=O)NC2CCCCNC2=O)cc1	CN(C)C(=O)c1ccc(CNC(=O)NC2CCCCNC2=O)cc1	N,N-dimethyl-4-({[(2-oxoazepan-3-yl)carbamoyl]amino}methyl)benzamide	['N,N-dimethyl-4-({[(2-oxoazepan-3-yl)carbamoyl]amino}methyl)benzamide']	332.184841	0.7468800000000004	positive	enamdisc	pluskal_enamine_5010_N19_id
LXKRSHZQPJNGHF-UHFFFAOYSA-N	LXKRSHZQPJNGHF	CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O	CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O	AKOS033346739	['AKOS033346739', 'Z1443771752', '6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid', 'AKOS033346739', '6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid', None]	291.158292	1.4289	both	enamdisc	pluskal_enamine_5010_N20_id
ZVYZRPZLJXJNGI-UHFFFAOYSA-N	ZVYZRPZLJXJNGI	O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc21	O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc21	Z104350868	['Z104350868', '1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4-phenyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one', 'Z104350868', '1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4-phenyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one', None]	321.122575	1.2928599999999992	positive	enamdisc	pluskal_enamine_5010_N20_id
RSNWXQHJIVKMCZ-UHFFFAOYSA-N	RSNWXQHJIVKMCZ	COc1cc(Cl)c(S(=O)(=O)N2CC3(CCOCC3)C2C2CC2)cc1OC	COc1cc(Cl)c(S(=O)(=O)N2CC3(CCOCC3)C2C2CC2)cc1OC	Z2218830415	['Z2218830415', '2-(2-chloro-4,5-dimethoxybenzenesulfonyl)-1-cyclopropyl-7-oxa-2-azaspiro[3.5]nonane', 'Z2218830415', '2-(2-chloro-4,5-dimethoxybenzenesulfonyl)-1-cyclopropyl-7-oxa-2-azaspiro[3.5]nonane', None]	401.106372	1.90407	positive	enamdisc	pluskal_enamine_5010_N20_id
YYDQWMRXYCDZLM-UHFFFAOYSA-N	YYDQWMRXYCDZLM	CCc1ccccc1S(=O)(=O)Nc1nnc(C(C)(C)C)o1	CCc1ccccc1S(=O)(=O)Nc1nnc(C(C)(C)C)o1	Z1897858813	['Z1897858813', 'N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-ethylbenzene-1-sulfonamide', 'Z1897858813', 'N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-ethylbenzene-1-sulfonamide', None]	309.114712	2.1322600000000005	both	enamdisc	pluskal_enamine_5010_N20_id
WFKZMAPMTXZMMV-UHFFFAOYSA-N	WFKZMAPMTXZMMV	CC(C)CN(CC(=O)O)S(=O)(=O)c1ccccc1	CC(C)CN(CC(=O)O)S(=O)(=O)c1ccccc1	AKOS011309128	['AKOS011309128', '2-[benzenesulfonyl(2-methylpropyl)amino]acetic acid', 'Z1080673296', '2-[N-(2-methylpropyl)benzenesulfonamido]acetic acid', 'AKOS011309128', '2-[N-(2-methylpropyl)benzenesulfonamido]acetic acid', None]	271.087829	1.3098899999999996	both	enamdisc	pluskal_enamine_5010_N20_id
SMQNQCQACMEQHD-UHFFFAOYSA-N	SMQNQCQACMEQHD	COc1cccc(CCCNC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1	COc1cccc(CCCNC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1	AKOS033021820	['AKOS033021820', 'Z1071540208', '4-(2,2-dimethylpropanoyl)-N-[3-(3-methoxyphenyl)propyl]piperazine-1-carboxamide', 'AKOS033021820', '4-(2,2-dimethylpropanoyl)-N-[3-(3-methoxyphenyl)propyl]piperazine-1-carboxamide', None]	361.236542	2.010579999999999	both	enamdisc	pluskal_enamine_5010_N20_id
UIIKYWGGCDWCIX-UHFFFAOYSA-N	UIIKYWGGCDWCIX	Cc1nc(CC2CCN(CC(OC(C)C)c3ccccc3)CC2)no1	Cc1nc(CC2CCN(CC(OC(C)C)c3ccccc3)CC2)no1	AKOS034090630	['AKOS034090630', 'Z2953219777', '5-Methyl-3-[[1-(2-phenyl-2-propan-2-yloxyethyl)piperidin-4-yl]methyl]-1,2,4-oxadiazole', '4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-phenyl-2-(propan-2-yloxy)ethyl]piperidine', 'AKOS034090630', '4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-phenyl-2-(propan-2-yloxy)ethyl]piperidine', None]	343.225977	3.634690000000002	positive	enamdisc	pluskal_enamine_5010_N20_id
RJSOJJPZVJYBKV-UHFFFAOYSA-N	RJSOJJPZVJYBKV	CC1CN(C(C)(C)CNc2c3cc(F)ccc3ncn2)CC(C)O1	CC1CN(C(C)(C)CNc2c3cc(F)ccc3ncn2)CC(C)O1	AKOS017244675	"['AKOS017244675' 'Z728985030'
 'N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-6-fluoroquinazolin-4-amine']"	332.20124	2.259570000000001	positive	enamdisc	pluskal_enamine_5010_N20_id
SBZDSURYVRZRHA-UHFFFAOYSA-N	SBZDSURYVRZRHA	O=C(c1cn2c(C(F)F)nnc2cc1)N1CCC1c1ccc(Cl)cc1	O=C(c1cn2c(C(F)F)nnc2cc1)N1CCC1c1ccc(Cl)cc1	Z1417024846	['Z1417024846', '2-(4-chlorophenyl)-1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]azetidine', 'Z1417024846', '2-(4-chlorophenyl)-1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]azetidine', None]	362.074595	3.5291600000000027	both	enamdisc	pluskal_enamine_5010_N21_id
UZUCYPFZDPPVSD-UHFFFAOYSA-N	UZUCYPFZDPPVSD	Cc1nn2c(C)c(C(=O)NC(CC(=O)O)c3cccs3)cnc2c1	Cc1nn2c(C)c(C(=O)NC(CC(=O)O)c3cccs3)cnc2c1	Z364310190	['Z364310190', '3-[(2,7-Dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]-3-thiophen-2-ylpropanoic acid', '3-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)-3-(thiophen-2-yl)propanoic acid', 'Z364310190', '3-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)-3-(thiophen-2-yl)propanoic acid', None]	344.094311	1.92039	both	enamdisc	pluskal_enamine_5010_N21_id
MOBSFIFKOMACLY-UHFFFAOYSA-N	MOBSFIFKOMACLY	CC(C)n1cccc1C(=O)NC1CC(=O)N(C(C)(C)C)C1	CC(C)n1cccc1C(=O)NC1CC(=O)N(C(C)(C)C)C1	Z1547252671	['Z1547252671', 'N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(propan-2-yl)-1H-pyrrole-2-carboxamide', 'Z1547252671', 'N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(propan-2-yl)-1H-pyrrole-2-carboxamide', None]	291.194677	2.14349	positive	enamdisc	pluskal_enamine_5010_N21_id
OJCTXFJKYURQLA-UHFFFAOYSA-N	OJCTXFJKYURQLA	Cn1c(CN2CCC(C3(C)NC(=O)NC3=O)CC2)nnc1-c1ccc(Cl)cc1	Cn1c(CN2CCC(C3(C)NC(=O)NC3=O)CC2)nnc1-c1ccc(Cl)cc1	Z1717397642	['Z1717397642', '5-(1-{[5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione', 'Z1717397642', '5-(1-{[5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione', None]	402.157102	1.5108699999999995	both	enamdisc	pluskal_enamine_5010_N21_id
VYCPLDYGJWXJKR-UHFFFAOYSA-N	VYCPLDYGJWXJKR	Cn1c(NC(=O)CCC2CCOCC2)nc2c1cccc2Cl	Cn1c(NC(=O)CCC2CCOCC2)nc2c1cccc2Cl	N-(4-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)propanamide	['N-(4-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)propanamide']	321.124405	2.562970000000001	both	enamdisc	pluskal_enamine_5010_N21_id
FERCWFJZCSKCSX-UHFFFAOYSA-N	FERCWFJZCSKCSX	COc1ccccc1S(=O)(=O)N(C)Cc1c(C)n(C)nc1	COc1ccccc1S(=O)(=O)N(C)Cc1c(C)n(C)nc1	Z1930378532	['Z1930378532', 'N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-methylbenzene-1-sulfonamide', 'Z1930378532', 'N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-methylbenzene-1-sulfonamide', None]	309.114712	0.8779799999999998	positive	enamdisc	pluskal_enamine_5010_N21_id
KOSNJNRORBHHMR-UHFFFAOYSA-N	KOSNJNRORBHHMR	COc1ncc(Cl)c(NCC2(O)CCCCC2)n1	COc1ncc(Cl)c(NCC2(O)CCCCC2)n1	AKOS019326956	['AKOS019326956', 'Z1430993045', '1-[[(5-Chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclohexan-1-ol', '1-{[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl}cyclohexan-1-ol', 'AKOS019326956', '1-{[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl}cyclohexan-1-ol', None]	271.108754	1.40268	positive	enamdisc	pluskal_enamine_5010_N21_id
JEGQNUFHIGXENF-UHFFFAOYSA-N	JEGQNUFHIGXENF	O=C(NC1CCC2CCCCC2C1)c1coc(C2CCOCC2)n1	O=C(NC1CCC2CCCCC2C1)c1coc(C2CCOCC2)n1	Z1883627113	['Z1883627113', 'N-(decahydronaphthalen-2-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', 'Z1883627113', 'N-(decahydronaphthalen-2-yl)-2-(oxan-4-yl)-1,3-oxazole-4-carboxamide', None]	332.209993	3.547880000000002	positive	enamdisc	pluskal_enamine_5010_N21_id
PZKXEYVYVNIFKS-UHFFFAOYSA-N	PZKXEYVYVNIFKS	CNC(C)Cc1noc(-c2cnc(-c3cc4c(cc3)OCO4)s2)n1	CNC(C)Cc1noc(-c2cnc(-c3cc4c(cc3)OCO4)s2)n1	Z2442564996	['Z2442564996', '(1-{5-[2-(1,3-dioxaindan-5-yl)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl}propan-2-yl)(methyl)amine', 'Z2442564996', '(1-{5-[2-(1,3-dioxaindan-5-yl)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl}propan-2-yl)(methyl)amine', None]	344.094311	0.99963	positive	enamdisc	pluskal_enamine_5010_N22_id
VJOOHCCKPJWORZ-UHFFFAOYSA-N	VJOOHCCKPJWORZ	Cc1noc(C)c1CC(=O)Nc1cc(C(=O)O)c(F)cc1	Cc1noc(C)c1CC(=O)Nc1cc(C(=O)O)c(F)cc1	Z364318122	['Z364318122', '5-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorobenzoic acid', '5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamido]-2-fluorobenzoic acid', 'Z364318122', '5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamido]-2-fluorobenzoic acid', None]	292.085935	1.71049	both	enamdisc	pluskal_enamine_5010_N22_id
GNLCAIMWZUBDMA-UHFFFAOYSA-N	GNLCAIMWZUBDMA	CCc1cc(NS(=O)(=O)c2c(C)n(C)nc2C)c(O)cc1	CCc1cc(NS(=O)(=O)c2c(C)n(C)nc2C)c(O)cc1	AKOS018568239	['AKOS018568239', 'Z1365533753', 'N-(5-ethyl-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide', 'N-(5-ethyl-2-hydroxyphenyl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide', 'AKOS018568239', 'N-(5-ethyl-2-hydroxyphenyl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide', None]	309.114712	0.9905799999999998	both	enamdisc	pluskal_enamine_5010_N22_id
KCTPXQTWXVSLGX-LSDHHAIUSA-N	KCTPXQTWXVSLGX	CSCc1cccc(CNC(=O)NC2CCOC2c2nc(C)no2)c1	CSCc1cccc(CNC(=O)N[C@H]2CCO[C@H]2c2nc(C)no2)c1	rac-3-[(2R,3S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-3-yl]-1-({3-[(methylsulfanyl)methyl]phenyl}methyl)urea	['rac-3-[(2R,3S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-3-yl]-1-({3-[(methylsulfanyl)methyl]phenyl}methyl)urea']	362.141262	2.35158	both	enamdisc	pluskal_enamine_5010_N22_id
DNAQMBOXHWFBHY-UHFFFAOYSA-N	DNAQMBOXHWFBHY	COc1c(C)ccc(CNC(=O)NC2CCCC23CCOCC3)c1	COc1c(C)ccc(CNC(=O)NC2CCCC23CCOCC3)c1	Z2000550503	['Z2000550503', '1-[(3-methoxy-4-methylphenyl)methyl]-3-{8-oxaspiro[4.5]decan-1-yl}urea', 'Z2000550503', '1-[(3-methoxy-4-methylphenyl)methyl]-3-{8-oxaspiro[4.5]decan-1-yl}urea', None]	332.209993	2.5802900000000006	both	enamdisc	pluskal_enamine_5010_N22_id
LGUGBRWJUQMMFD-UHFFFAOYSA-N	LGUGBRWJUQMMFD	Cc1nn(C)c(C(=O)NC2COc3ccccc3C2)c1	Cc1nn(C)c(C(=O)NC2COc3ccccc3C2)c1	AKOS034565340	['AKOS034565340', 'Z745821920', 'N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1,3-dimethyl-1H-pyrazole-5-carboxamide', 'AKOS034565340', 'N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1,3-dimethyl-1H-pyrazole-5-carboxamide', None]	271.132077	0.8354799999999996	positive	enamdisc	pluskal_enamine_5010_N22_id
RQNQFMCFXRKTSV-UHFFFAOYSA-N	RQNQFMCFXRKTSV	CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2CCOC2)CC1	CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2CCOC2)CC1	Z2000607008	['Z2000607008', '2-[4-hydroxy-1-(oxolane-3-sulfonyl)piperidin-4-yl]-2-methylpropanoic acid', 'Z2000607008', '2-[4-hydroxy-1-(oxolane-3-sulfonyl)piperidin-4-yl]-2-methylpropanoic acid', None]	321.124608	0.0428000000000008	negative	enamdisc	pluskal_enamine_5010_N22_id
UUCRMTBDOUAYDQ-UHFFFAOYSA-N	UUCRMTBDOUAYDQ	CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1	CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1	Z316360322	['Z316360322', 'ethyl 2-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetamido)benzoate', 'Z316360322', 'ethyl 2-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetamido)benzoate', None]	402.172562	1.83978	positive	enamdisc	pluskal_enamine_5010_N22_id
ZIQVJSXNHIHIJL-UHFFFAOYSA-N	ZIQVJSXNHIHIJL	CC(C)OCC1C(=O)N(c2cccc(-c3cccs3)c2)C(=O)N1C	CC(C)OCC1C(=O)N(c2cccc(-c3cccs3)c2)C(=O)N1C	Z2086743218	['Z2086743218', '1-methyl-5-[(propan-2-yloxy)methyl]-3-[3-(thiophen-2-yl)phenyl]imidazolidine-2,4-dione', 'Z2086743218', '1-methyl-5-[(propan-2-yloxy)methyl]-3-[3-(thiophen-2-yl)phenyl]imidazolidine-2,4-dione', None]	344.119463	2.846470000000001	positive	enamdisc	pluskal_enamine_5010_O3_id
YOUUNEHIACLOLH-UHFFFAOYSA-N	YOUUNEHIACLOLH	CCN(C(=O)c1nn2CCCOc2c1)C(c1cnccc1)c1cc2c(cc1)CCC2	CCN(C(=O)c1nn2CCCOc2c1)C(c1cnccc1)c1cc2c(cc1)CCC2	Z1870030414	['Z1870030414', 'N-[(2,3-dihydro-1H-inden-5-yl)(pyridin-3-yl)methyl]-N-ethyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carboxamide', 'Z1870030414', 'N-[(2,3-dihydro-1H-inden-5-yl)(pyridin-3-yl)methyl]-N-ethyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carboxamide', None]	402.205576	3.0650400000000007	positive	enamdisc	pluskal_enamine_5010_O3_id
PCPBTFPIOQJCNM-UHFFFAOYSA-N	PCPBTFPIOQJCNM	O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1	O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1	Z1000677868	['Z1000677868' 'N-(1-benzoylpiperidin-3-yl)pyridine-2-carboxamide']	309.147727	2.00678	positive	enamdisc	pluskal_enamine_5010_O3_id
QMLFFCTVWJRANU-UHFFFAOYSA-N	QMLFFCTVWJRANU	CC(O)(CNC(=O)CCCc1cc2c(cc1)[nH]c(=O)[nH]2)C(=O)O	CC(O)(CNC(=O)CCCc1cc2c(cc1)[nH]c(=O)[nH]2)C(=O)O	AKOS026275416	['AKOS026275416', 'Z1715392565', '2-hydroxy-2-methyl-3-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamido]propanoic acid', 'AKOS026275416', '2-hydroxy-2-methyl-3-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamido]propanoic acid', None]	321.132471	0.5474599999999996	both	enamdisc	pluskal_enamine_5010_O3_id
VMASPYXJIALPOO-UHFFFAOYSA-N	VMASPYXJIALPOO	CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1	CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1	Z1688671298	['Z1688671298', '4-[(methylcarbamoyl)methyl]-N-(3-methylpyridazin-4-yl)piperazine-1-carboxamide', 'Z1688671298', '4-[(methylcarbamoyl)methyl]-N-(3-methylpyridazin-4-yl)piperazine-1-carboxamide', None]	292.164774	-0.7547999999999979	both	enamdisc	pluskal_enamine_5010_O3_id
FZIRNMKMTQNVQR-UHFFFAOYSA-N	FZIRNMKMTQNVQR	Cc1c(C)c(C(=O)NCc2noc(C3CC3)n2)ccc1	Cc1c(C)c(C(=O)NCc2noc(C3CC3)n2)ccc1	AKOS033418820	['AKOS033418820', 'Z1547394544', 'N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dimethylbenzamide', 'AKOS033418820', 'N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dimethylbenzamide', None]	271.132077	2.2202900000000003	positive	enamdisc	pluskal_enamine_5010_O3_id
LYDNJWLXRQIMFG-UHFFFAOYSA-N	LYDNJWLXRQIMFG	CN1CCC2OCCN(S(=O)(=O)c3cn(-c4ccccc4)nc3)C2C1	CN1CCC2OCCN(S(=O)(=O)c3cn(-c4ccccc4)nc3)C2C1	AKOS033752263	['AKOS033752263', 'Z2051156494', '6-methyl-4-(1-phenylpyrazol-4-yl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine', '4-({6-methyl-octahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl}sulfonyl)-1-phenyl-1H-pyrazole', 'AKOS033752263', '4-({6-methyl-octahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl}sulfonyl)-1-phenyl-1H-pyrazole', None]	362.141262	0.6678799999999998	positive	enamdisc	pluskal_enamine_5010_O3_id
FMEYTIPCZKIZSD-UHFFFAOYSA-N	FMEYTIPCZKIZSD	CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1	CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1	Z2269731662	['Z2269731662', '1-methyl-3-[3-methyl-4-(morpholin-4-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole', 'Z2269731662', '1-methyl-3-[3-methyl-4-(morpholin-4-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole', None]	332.221226	0.9274700000000003	positive	enamdisc	pluskal_enamine_5010_O3_id
AHEFFGMZSXFFNR-UHFFFAOYSA-N	AHEFFGMZSXFFNR	COc1c(C(=O)O)cc(C(=O)N2CCCC2c2nncn2C)c(C)c1	COc1c(C(=O)O)cc(C(=O)N2CCCC2c2nncn2C)c(C)c1	Z4143996000	['Z4143996000', '2-methoxy-4-methyl-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]benzoic acid', 'Z4143996000', '2-methoxy-4-methyl-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]benzoic acid', None]	344.148455	1.1263699999999994	both	enamdisc	pluskal_enamine_5010_O4_id
CMIXSTQFMAMWLW-UHFFFAOYSA-N	CMIXSTQFMAMWLW	CCOc1ccccc1CNC(=O)N1CCCOC(C)C1	CCOc1ccccc1CNC(=O)N1CCCOC(C)C1	AKOS033023533	['AKOS033023533', 'Z1075401608', 'N-[(2-ethoxyphenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide', 'AKOS033023533', 'N-[(2-ethoxyphenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide', None]	292.178693	1.88858	positive	enamdisc	pluskal_enamine_5010_O4_id
MLVORIKDCOUHEO-UHFFFAOYSA-N	MLVORIKDCOUHEO	Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1	Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1	Z1005340790	"['Z1005340790', ""3,6-dimethyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide"", 'Z1005340790', ""3,6-dimethyl-N-{1'-methyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide"", None]"	405.216475	2.18307	both	enamdisc	pluskal_enamine_5010_O4_id
XQCHBVBEKZEWCC-UHFFFAOYSA-N	XQCHBVBEKZEWCC	O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1	O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1	AKOS033338516	['AKOS033338516', 'Z1432710930', '2-{1-oxa-4-azaspiro[5.6]dodecan-4-yl}-N-(1,3-thiazol-2-yl)acetamide', 'AKOS033338516', '2-{1-oxa-4-azaspiro[5.6]dodecan-4-yl}-N-(1,3-thiazol-2-yl)acetamide', None]	309.151098	2.12619	positive	enamdisc	pluskal_enamine_5010_O4_id
WBXLPJTWAOOZNW-UHFFFAOYSA-N	WBXLPJTWAOOZNW	CCN(C(=O)c1c(C)nc(C2CC2)o1)c1ccncc1	CCN(C(=O)c1c(C)nc(C2CC2)o1)c1ccncc1	AKOS033530929	['AKOS033530929', 'Z1675706375', '2-cyclopropyl-N-ethyl-4-methyl-N-(pyridin-4-yl)-1,3-oxazole-5-carboxamide', 'AKOS033530929', '2-cyclopropyl-N-ethyl-4-methyl-N-(pyridin-4-yl)-1,3-oxazole-5-carboxamide', None]	271.132077	2.3773800000000005	positive	enamdisc	pluskal_enamine_5010_O4_id
QLHZUGWCKKRGGZ-UHFFFAOYSA-N	QLHZUGWCKKRGGZ	CC1(C)c2ccccc2CCN1C(=O)C1CCS(=O)(=O)CC1	CC1(C)c2ccccc2CCN1C(=O)C1CCS(=O)(=O)CC1	Z1585120456	['Z1585120456', '4-(1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1lambda6-thiane-1,1-dione', 'Z1585120456', '4-(1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1lambda6-thiane-1,1-dione', None]	321.139865	2.02178	positive	enamdisc	pluskal_enamine_5010_O4_id
ICFIIQCKSCZQTC-UHFFFAOYSA-N	ICFIIQCKSCZQTC	CC(C)CC(=O)N1CCC(NC(=O)c2nn3ccc(Cl)cc3c2)CC1	CC(C)CC(=O)N1CCC(NC(=O)c2nn3ccc(Cl)cc3c2)CC1	Z2027533237	['Z2027533237', '5-chloro-N-[1-(3-methylbutanoyl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-2-carboxamide', 'Z2027533237', '5-chloro-N-[1-(3-methylbutanoyl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-2-carboxamide', None]	362.150954	2.4856800000000003	positive	enamdisc	pluskal_enamine_5010_O4_id
KFIXVOIGAUDJNK-UHFFFAOYSA-N	KFIXVOIGAUDJNK	O=C(O)c1ccc(CS(=O)(=O)NC2CCS(=O)(=O)C2)cc1	O=C(O)c1ccc(CS(=O)(=O)NC2CCS(=O)(=O)C2)cc1	Z400281810	['Z400281810', '4-{[(1,1-dioxo-1lambda6-thiolan-3-yl)sulfamoyl]methyl}benzoic acid', 'Z400281810', '4-{[(1,1-dioxo-1lambda6-thiolan-3-yl)sulfamoyl]methyl}benzoic acid', None]	333.034079	-0.1181199999999995	negative	enamdisc	pluskal_enamine_5010_O4_id
BIBLUKUTSOWHTQ-HUUCEWRRSA-N	BIBLUKUTSOWHTQ	CCOC(=O)c1c(CN(C)C2CCCC2O)oc(-c2ccccc2)n1	CCOC(=O)c1c(CN(C)[C@@H]2CCC[C@H]2O)oc(-c2ccccc2)n1	AKOS034807427	['AKOS034807427', 'Z2070424587', 'ethyl 5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-2-phenyl-1,3-oxazole-4-carboxylate', 'ethyl 5-({[(1R,2R)-2-hydroxycyclopentyl](methyl)amino}methyl)-2-phenyl-1,3-oxazole-4-carboxylate', 'AKOS034807427', 'ethyl 5-({[(1R,2R)-2-hydroxycyclopentyl](methyl)amino}methyl)-2-phenyl-1,3-oxazole-4-carboxylate', None]	344.173607	2.374060000000001	positive	enamdisc	pluskal_enamine_5010_O5_id
VVIWPEOKGQFQHK-UHFFFAOYSA-N	VVIWPEOKGQFQHK	CC1(NC(=O)c2cc3c(cc2)-n2ncnc2NS3(=O)=O)CCC1	CC1(NC(=O)c2cc3c(cc2)-n2ncnc2NS3(=O)=O)CCC1	N-(1-methylcyclobutyl)-8,8-dioxo-8lambda6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0,2,6]trideca-1(13),3,5,9,11-pentaene-11-carboxamide	['N-(1-methylcyclobutyl)-8,8-dioxo-8lambda6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0,2,6]trideca-1(13),3,5,9,11-pentaene-11-carboxamide']	333.08956	0.3205599999999998	both	enamdisc	pluskal_enamine_5010_O5_id
HIJRURBGWPPBQA-UHFFFAOYSA-N	HIJRURBGWPPBQA	Cn1ncc2c1ncnc2N1CCN(C(=O)c2cc3c(cc2)nc[nH]3)CC1	Cn1ncc2c1ncnc2N1CCN(C(=O)c2cc3c(cc2)nc[nH]3)CC1	Z238098134	['Z238098134', '5-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carbonyl)-1H-1,3-benzodiazole', 'Z238098134', '5-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carbonyl)-1H-1,3-benzodiazole', None]	362.160357	-0.0901599999999995	both	enamdisc	pluskal_enamine_5010_O5_id
XEIWBVSFMSCWHJ-UHFFFAOYSA-N	XEIWBVSFMSCWHJ	Cc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)n[nH]1	Cc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)n[nH]1	Z872607120	"['Z872607120', ""N-(2-{[1,1'-biphenyl]-2-yloxy}ethyl)-3-methyl-1H-pyrazole-5-carboxamide"", 'Z872607120', ""N-(2-{[1,1'-biphenyl]-2-yloxy}ethyl)-3-methyl-1H-pyrazole-5-carboxamide"", None]"	321.147727	2.24207	both	enamdisc	pluskal_enamine_5010_O5_id
XWJBJWIKMTZKQE-LRDDRELGSA-N	XWJBJWIKMTZKQE	O=C(O)C12COCC1CN(C(=O)C1(C3CC3)CCOCC1)C2	O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1	rac-(3aR,6aR)-5-(4-cyclopropyloxane-4-carbonyl)-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid	['rac-(3aR,6aR)-5-(4-cyclopropyloxane-4-carbonyl)-hexahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid']	309.157623	0.7527999999999997	both	enamdisc	pluskal_enamine_5010_O5_id
WTDBPCWIYXMWSZ-NWDGAFQWSA-N	WTDBPCWIYXMWSZ	CCn1ccnc1CNC(=O)N1CC(C)(C)C2COCC21	CCn1ccnc1CNC(=O)N1CC(C)(C)[C@H]2COC[C@H]21	rac-(3aR,6aS)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3,3-dimethyl-hexahydro-1H-furo[3,4-b]pyrrole-1-carboxamide	['rac-(3aR,6aS)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3,3-dimethyl-hexahydro-1H-furo[3,4-b]pyrrole-1-carboxamide']	292.189926	1.41469	positive	enamdisc	pluskal_enamine_5010_O5_id
JCLNEXKXJFYTMJ-UHFFFAOYSA-N	JCLNEXKXJFYTMJ	Cc1noc(C)c1CNC(c1cc(S(C)(=O)=O)ccc1)c1c(F)ccc(F)c1	Cc1noc(C)c1CNC(c1cc(S(C)(=O)=O)ccc1)c1c(F)ccc(F)c1	AKOS033222692	['AKOS033222692', 'Z1270757253', '[(2,5-difluorophenyl)(3-methanesulfonylphenyl)methyl][(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amine', 'AKOS033222692', '[(2,5-difluorophenyl)(3-methanesulfonylphenyl)methyl][(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amine', None]	406.11627	3.470780000000002	both	enamdisc	pluskal_enamine_5010_O5_id
LEFYNTGDMNHPPX-UHFFFAOYSA-N	LEFYNTGDMNHPPX	CN(C(=O)c1cc(=O)[nH]c2ccccc12)C1CCNC1	CN(C(=O)c1cc(=O)[nH]c2ccccc12)C1CCNC1	AKOS012601512	['AKOS012601512', 'Z1123687269', 'N-methyl-2-oxo-N-pyrrolidin-3-yl-1H-quinoline-4-carboxamide', '2-hydroxy-N-methyl-N-(pyrrolidin-3-yl)quinoline-4-carboxamide', 'AKOS012601512', '2-hydroxy-N-methyl-N-(pyrrolidin-3-yl)quinoline-4-carboxamide', None]	271.132077	1.3787599999999998	positive	enamdisc	pluskal_enamine_5010_O5_id
ZLIHQYTZPJVJAC-UHFFFAOYSA-N	ZLIHQYTZPJVJAC	O=C(c1c2CCCCc2no1)N1CCN(c2nc3ccccc3cc2)CC1	O=C(c1c2CCCCc2no1)N1CCN(c2nc3ccccc3cc2)CC1	Z2631317930	['Z2631317930', '2-[4-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperazin-1-yl]quinoline', 'Z2631317930', '2-[4-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperazin-1-yl]quinoline', None]	362.174276	2.09084	positive	enamdisc	pluskal_enamine_5010_O6_id
FFYLLLRIUVGWHG-SNVBAGLBSA-N	FFYLLLRIUVGWHG	CC(C)(C)c1coc(CNC(=O)N2CCCC(C(=O)O)C2)n1	CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1	Z2895611034	['Z2895611034', '(3R)-1-{[(4-tert-butyl-1,3-oxazol-2-yl)methyl]carbamoyl}piperidine-3-carboxylic acid', 'Z2895611034', '(3R)-1-{[(4-tert-butyl-1,3-oxazol-2-yl)methyl]carbamoyl}piperidine-3-carboxylic acid', None]	309.168856	1.86888	both	enamdisc	pluskal_enamine_5010_O6_id
ZCTZVUUTMMXKKM-UHFFFAOYSA-N	ZCTZVUUTMMXKKM	O=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl	O=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl	AKOS033545935	"['AKOS033545935' 'Z1691015234'
 '2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide']"	333.094328	2.4708900000000007	both	enamdisc	pluskal_enamine_5010_O6_id
AEWWYYATIVCBJL-UHFFFAOYSA-N	AEWWYYATIVCBJL	Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1	Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1	Z748397326	['Z748397326', '1-tert-butyl-N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide', 'Z748397326', '1-tert-butyl-N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide', None]	406.172894	3.317280000000002	both	enamdisc	pluskal_enamine_5010_O6_id
RQQYCOVCMWGSNT-UHFFFAOYSA-N	RQQYCOVCMWGSNT	COCCn1ncc(C(=O)N2CC3CCCC3(N)C2)c1C	COCCn1ncc(C(=O)N2CC3CCCC3(N)C2)c1C	Z2826501731	['Z2826501731', '2-[1-(2-methoxyethyl)-5-methyl-1H-pyrazole-4-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-amine', 'Z2826501731', '2-[1-(2-methoxyethyl)-5-methyl-1H-pyrazole-4-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-amine', None]	292.189926	0.6819000000000001	positive	enamdisc	pluskal_enamine_5010_O6_id
KKYWAPSKEYJRDX-UHFFFAOYSA-N	KKYWAPSKEYJRDX	O=C(NCc1nn(C2CCCC2)cc1)c1cncnc1	O=C(NCc1nn(C2CCCC2)cc1)c1cncnc1	AKOS033535813	['AKOS033535813', 'Z1679979871', 'N-[(1-cyclopentylpyrazol-3-yl)methyl]pyrimidine-5-carboxamide', 'N-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]pyrimidine-5-carboxamide', 'AKOS033535813', 'N-[(1-cyclopentyl-1H-pyrazol-3-yl)methyl]pyrimidine-5-carboxamide', None]	271.14331	1.6087799999999997	positive	enamdisc	pluskal_enamine_5010_O6_id
DFZUWSNLFWWUMG-UHFFFAOYSA-N	DFZUWSNLFWWUMG	CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1	CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1	Z4503232477	['Z4503232477', 'N-[2-(N-methylanilino)ethyl]-2-oxo-1H-quinoline-4-carboxamide', 'N-{2-[methyl(phenyl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide', 'Z4503232477', 'N-{2-[methyl(phenyl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide', None]	321.147727	2.4304500000000004	both	enamdisc	pluskal_enamine_5010_O6_id
MIQPFZCBAPNLBG-UHFFFAOYSA-N	MIQPFZCBAPNLBG	CCCc1c(C(=O)N2CCN(C(=O)c3c(C)oc(C)c3)CC2)cco1	CCCc1c(C(=O)N2CCN(C(=O)c3c(C)oc(C)c3)CC2)cco1	Z1983637034	['Z1983637034', '[4-(2,5-Dimethylfuran-3-carbonyl)piperazin-1-yl]-(2-propylfuran-3-yl)methanone', '1-(2,5-dimethylfuran-3-carbonyl)-4-(2-propylfuran-3-carbonyl)piperazine', 'Z1983637034', '1-(2,5-dimethylfuran-3-carbonyl)-4-(2-propylfuran-3-carbonyl)piperazine', None]	344.173607	2.7665900000000017	positive	enamdisc	pluskal_enamine_5010_O6_id
QSISEJVKJOOSPS-UHFFFAOYSA-N	QSISEJVKJOOSPS	O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1	O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1	AKOS033155355	['AKOS033155355', 'Z1193847080', '4-benzyl-N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]piperidine-1-carboxamide', 'AKOS033155355', '4-benzyl-N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]piperidine-1-carboxamide', None]	344.184841	1.1477900000000003	both	enamdisc	pluskal_enamine_5010_O7_id
CTZZKTZIOSSMNO-UHFFFAOYSA-N	CTZZKTZIOSSMNO	CC1CCN(C(=O)c2c3cnn(C(C)C)c3nc(-c3cc4c(cc3)OCCO4)c2)C1	CC1CCN(C(=O)c2c3cnn(C(C)C)c3nc(-c3cc4c(cc3)OCCO4)c2)C1	Z1000762274	['Z1000762274', '1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-3-methylpyrrolidine', 'Z1000762274', '1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-3-methylpyrrolidine', None]	406.200491	2.14443	positive	enamdisc	pluskal_enamine_5010_O7_id
JFGQQCDWDGSXCF-UHFFFAOYSA-N	JFGQQCDWDGSXCF	O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1	O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1	AKOS026139419	['AKOS026139419', 'Z1603609368', '2-(4-chlorophenyl)-2-[2-(cyclopent-2-en-1-yl)acetamido]acetic acid', 'AKOS026139419', '2-(4-chlorophenyl)-2-[2-(cyclopent-2-en-1-yl)acetamido]acetic acid', None]	293.081871	2.883490000000001	both	enamdisc	pluskal_enamine_5010_O7_id
MTRFBNKHLFQVAD-UHFFFAOYSA-N	MTRFBNKHLFQVAD	O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1	O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1	Z1522354240	['Z1522354240', '2-[4-(2-hydroxyethoxy)piperidin-1-yl]-N-[6-(piperidin-1-yl)pyridin-3-yl]acetamide', 'Z1522354240', '2-[4-(2-hydroxyethoxy)piperidin-1-yl]-N-[6-(piperidin-1-yl)pyridin-3-yl]acetamide', None]	362.231791	0.7224800000000007	positive	enamdisc	pluskal_enamine_5010_O7_id
FUPBQRITTCQDLF-UHFFFAOYSA-N	FUPBQRITTCQDLF	CC(C)(CNC(=O)CCn1cc([N+](=O)[O-])cn1)N1CCCC1	CC(C)(CNC(=O)CCn1cc([N+](=O)[O-])cn1)N1CCCC1	Z809792298	['Z809792298', 'N-(2-methyl-2-pyrrolidin-1-ylpropyl)-3-(4-nitropyrazol-1-yl)propanamide', 'N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-3-(4-nitro-1H-pyrazol-1-yl)propanamide', 'Z809792298', 'N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-3-(4-nitro-1H-pyrazol-1-yl)propanamide', None]	309.18009	0.7913899999999996	both	enamdisc	pluskal_enamine_5010_O7_id
WLCOUCUXRLUBEA-UHFFFAOYSA-N	WLCOUCUXRLUBEA	CCC(=O)N1CCN(S(=O)(=O)c2c3ccncc3ccc2)CC1	CCC(=O)N1CCN(S(=O)(=O)c2c3ccncc3ccc2)CC1	AKOS032990646	['AKOS032990646', 'Z1024830364', '1-[4-(isoquinoline-5-sulfonyl)piperazin-1-yl]propan-1-one', 'AKOS032990646', '1-[4-(isoquinoline-5-sulfonyl)piperazin-1-yl]propan-1-one', None]	333.114712	0.9412699999999998	positive	enamdisc	pluskal_enamine_5010_O7_id
ISTHXUZVMLKYQS-UHFFFAOYSA-N	ISTHXUZVMLKYQS	CC1(C)CCC(NC(=O)c2cn3cncc3cc2)CC1	CC1(C)CCC(NC(=O)c2cn3cncc3cc2)CC1	N-(4,4-dimethylcyclohexyl)imidazo[1,5-a]pyridine-6-carboxamide	['N-(4,4-dimethylcyclohexyl)imidazo[1,5-a]pyridine-6-carboxamide']	271.168462	2.763980000000001	both	enamdisc	pluskal_enamine_5010_O7_id
QWCAACBSIMNCRP-UHFFFAOYSA-N	QWCAACBSIMNCRP	CCn1ccnc(Nc2ccc(OCc3ccccc3)cc2)c1=O	CCn1ccnc(Nc2ccc(OCc3ccccc3)cc2)c1=O	Z1583327064	['Z1583327064', '3-{[4-(benzyloxy)phenyl]amino}-1-ethyl-1,2-dihydropyrazin-2-one', 'Z1583327064', '3-{[4-(benzyloxy)phenyl]amino}-1-ethyl-1,2-dihydropyrazin-2-one', None]	321.147727	3.2073500000000017	positive	enamdisc	pluskal_enamine_5010_O7_id
PCZWPSFUVKNGKM-UHFFFAOYSA-N	PCZWPSFUVKNGKM	c1cnc(-c2nc(NC3CCC4CCCCC4C3)ncc2)cn1	c1cnc(-c2nc(NC3CCC4CCCCC4C3)ncc2)cn1	N-(decahydronaphthalen-2-yl)-4-(pyrazin-2-yl)pyrimidin-2-amine	['N-(decahydronaphthalen-2-yl)-4-(pyrazin-2-yl)pyrimidin-2-amine']	309.195346	2.9437700000000016	positive	enamdisc	pluskal_enamine_5010_O8_id
KMFREFGKTBXCEV-UHFFFAOYSA-N	KMFREFGKTBXCEV	COc1cncc(N2CCN(C(=O)C3(SC)CCC3)CC2)c1	COc1cncc(N2CCN(C(=O)C3(SC)CCC3)CC2)c1	AKOS034037002	['AKOS034037002', '1-(5-methoxypyridin-3-yl)-4-[1-(methylsulfanyl)cyclobutanecarbonyl]piperazine', 'AKOS034037002', '1-(5-methoxypyridin-3-yl)-4-[1-(methylsulfanyl)cyclobutanecarbonyl]piperazine', None]	321.151098	1.1814799999999996	positive	enamdisc	pluskal_enamine_5010_O8_id
MQNUMIZDGJKQHR-UHFFFAOYSA-N	MQNUMIZDGJKQHR	CCn1cc(-c2nn(C)cc2C(=O)NC2CCCN(c3ccc(C)cc3)C2=O)cn1	CCn1cc(-c2nn(C)cc2C(=O)NC2CCCN(c3ccc(C)cc3)C2=O)cn1	Z1743359031	"['Z1743359031', ""1'-ethyl-1-methyl-N-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]-1H,1'H-[3,4'-bipyrazole]-4-carboxamide"", 'Z1743359031', ""1'-ethyl-1-methyl-N-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]-1H,1'H-[3,4'-bipyrazole]-4-carboxamide"", None]"	406.211724	1.6672699999999994	positive	enamdisc	pluskal_enamine_5010_O8_id
AWKIAWVIZKGVLT-UHFFFAOYSA-N	AWKIAWVIZKGVLT	O=C(Nc1nc2c(CCCC2)s1)c1coc(C2CCOCC2)n1	O=C(Nc1nc2c(CCCC2)s1)c1coc(C2CCOCC2)n1	Z1720949430	['Z1720949430', '2-(oxan-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-oxazole-4-carboxamide', 'Z1720949430', '2-(oxan-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-oxazole-4-carboxamide', None]	333.114712	2.55675	positive	enamdisc	pluskal_enamine_5010_O8_id
GORGJONDTFGNLP-UHFFFAOYSA-N	GORGJONDTFGNLP	Cc1nc(-c2noc(C3CCC(NC(=O)C4CCCC4)CC3)n2)co1	Cc1nc(-c2noc(C3CCC(NC(=O)C4CCCC4)CC3)n2)co1	Z2160490953	['Z2160490953', 'N-{4-[3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl}cyclopentanecarboxamide', 'Z2160490953', 'N-{4-[3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl}cyclopentanecarboxamide', None]	344.184841	2.876180000000001	both	enamdisc	pluskal_enamine_5010_O8_id
AHZDPAMHAZFTEG-SECBINFHSA-N	AHZDPAMHAZFTEG	Cc1cc(S(=O)(=O)NC(=O)C2CC2(C)C)cc(Br)c1F	Cc1cc(S(=O)(=O)NC(=O)[C@H]2CC2(C)C)cc(Br)c1F	AKOS034802237	['AKOS034802237', '(1S)-N-(3-bromo-4-fluoro-5-methylbenzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxamide', 'AKOS034802237', '(1S)-N-(3-bromo-4-fluoro-5-methylbenzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxamide', None]	362.994005	2.5849	negative	enamdisc	pluskal_enamine_5010_O8_id
CYXPZHAWZJBGMN-UHFFFAOYSA-N	CYXPZHAWZJBGMN	Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1	Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1	Z432570128	['Z432570128', '3,5-dimethyl-4-{[4-(propan-2-yl)benzenesulfonyl]methyl}-1,2-oxazole', 'Z432570128', '3,5-dimethyl-4-{[4-(propan-2-yl)benzenesulfonyl]methyl}-1,2-oxazole', None]	293.108564	3.0618900000000018	positive	enamdisc	pluskal_enamine_5010_O8_id
FJRCAMTWEBSXBY-UHFFFAOYSA-N	FJRCAMTWEBSXBY	c1cc(C2CCCN2c2nc(C3CC3)ns2)cnc1	c1cc(C2CCCN2c2nc(C3CC3)ns2)cnc1	Z1348331625	['Z1348331625', '3-Cyclopropyl-5-(2-pyridin-3-ylpyrrolidin-1-yl)-1,2,4-thiadiazole', '3-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]pyridine', 'Z1348331625', '3-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]pyridine', None]	272.109568	2.661970000000001	positive	enamdisc	pluskal_enamine_5010_O8_id
OPIADYIKDNTGQO-UHFFFAOYSA-N	OPIADYIKDNTGQO	O=S1(=O)CCCC(CS(=O)(=O)N2CCc3c2ccc(Cl)c3)C1	O=S1(=O)CCCC(CS(=O)(=O)N2CCc3c2ccc(Cl)c3)C1	AKOS031992683	['AKOS031992683', 'Z2277822071', '3-{[(5-chloro-2,3-dihydro-1H-indol-1-yl)sulfonyl]methyl}-1lambda6-thiane-1,1-dione', 'AKOS031992683', '3-{[(5-chloro-2,3-dihydro-1H-indol-1-yl)sulfonyl]methyl}-1lambda6-thiane-1,1-dione', None]	363.036578	1.4217800000000007	missing	enamdisc	pluskal_enamine_5010_O9_id
DGLGTNCWHWUMGZ-UHFFFAOYSA-N	DGLGTNCWHWUMGZ	Fc1c(CCc2noc(CC3CCCO3)n2)c(Cl)ccc1	Fc1c(CCc2noc(CC3CCCO3)n2)c(Cl)ccc1	Z2879622408	['Z2879622408', '3-[2-(2-chloro-6-fluorophenyl)ethyl]-5-[(oxolan-2-yl)methyl]-1,2,4-oxadiazole', 'Z2879622408', '3-[2-(2-chloro-6-fluorophenyl)ethyl]-5-[(oxolan-2-yl)methyl]-1,2,4-oxadiazole', None]	310.088434	3.204670000000002	positive	enamdisc	pluskal_enamine_5010_O9_id
DJCSWGMNXXRPRX-BREBYQMCSA-N	DJCSWGMNXXRPRX	O=C1CN(C(=O)C2CC3CCC2O3)c2ccccc2N1	O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1	AKOS032072513	['AKOS032072513', 'rac-4-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one', 'AKOS032072513', 'rac-4-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one', None]	272.116092	0.7779799999999997	positive	enamdisc	pluskal_enamine_5010_O9_id
BXXLANNKIKSSAK-UHFFFAOYSA-N	BXXLANNKIKSSAK	Cc1nnc(Oc2ccc(Nc3ncnc(C(C)C)c3)cc2)cc1	Cc1nnc(Oc2ccc(Nc3ncnc(C(C)C)c3)cc2)cc1	AKOS033224833	['AKOS033224833', 'Z1272484452', 'N-{4-[(6-methylpyridazin-3-yl)oxy]phenyl}-6-(propan-2-yl)pyrimidin-4-amine', 'AKOS033224833', 'N-{4-[(6-methylpyridazin-3-yl)oxy]phenyl}-6-(propan-2-yl)pyrimidin-4-amine', None]	321.15896	2.43886	both	enamdisc	pluskal_enamine_5010_O9_id
LDRLDOPCOWQVRG-UHFFFAOYSA-N	LDRLDOPCOWQVRG	O=C(NCCC(=O)N1CCCCC1)C1CC(OCc2ccccc2)C1	O=C(NCCC(=O)N1CCCCC1)C1CC(OCc2ccccc2)C1	AKOS033257620	['AKOS033257620', 'Z1322693196', '3-(benzyloxy)-N-[3-oxo-3-(piperidin-1-yl)propyl]cyclobutane-1-carboxamide', 'AKOS033257620', '3-(benzyloxy)-N-[3-oxo-3-(piperidin-1-yl)propyl]cyclobutane-1-carboxamide', None]	344.209993	2.4458899999999995	positive	enamdisc	pluskal_enamine_5010_O9_id
OUTWTEISLVFVPC-UHFFFAOYSA-N	OUTWTEISLVFVPC	Cn1nc(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1	Cn1nc(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1	N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)benzenesulfonamide	['N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)benzenesulfonamide']	293.119798	1.97507	both	enamdisc	pluskal_enamine_5010_O9_id
LEPUMNRTCWPANK-UHFFFAOYSA-N	LEPUMNRTCWPANK	NC(=O)C1(NC(=O)Cn2ccc3c2cc(Cl)cc3)CCCCC1	NC(=O)C1(NC(=O)Cn2ccc3c2cc(Cl)cc3)CCCCC1	Z810643914	['Z810643914', '1-[[2-(6-Chloroindol-1-yl)acetyl]amino]cyclohexane-1-carboxamide', '1-[2-(6-chloro-1H-indol-1-yl)acetamido]cyclohexane-1-carboxamide', 'Z810643914', '1-[2-(6-chloro-1H-indol-1-yl)acetamido]cyclohexane-1-carboxamide', None]	333.124405	2.170680000000001	both	enamdisc	pluskal_enamine_5010_O9_id
GXJJBBZAQQPDHY-UHFFFAOYSA-N	GXJJBBZAQQPDHY	CC(NC(=O)CCCCC(N)=O)c1ccccc1NS(=O)(=O)c1cccs1	CC(NC(=O)CCCCC(N)=O)c1ccccc1NS(=O)(=O)c1cccs1	Z2022341489	"['Z2022341489', ""N'-[1-[2-(thiophen-2-ylsulfonylamino)phenyl]ethyl]hexanediamide"", ""N'-{1-[2-(thiophene-2-sulfonamido)phenyl]ethyl}hexanediamide"", 'Z2022341489', ""N'-{1-[2-(thiophene-2-sulfonamido)phenyl]ethyl}hexanediamide"", None]"	409.112998	2.22847	both	enamdisc	pluskal_enamine_5010_O9_id
LBGITJAUYOMMEL-UHFFFAOYSA-N	LBGITJAUYOMMEL	COC1(c2ccnn2C)CN(c2nc(-c3ccccc3)ncc2)C1	COC1(c2ccnn2C)CN(c2nc(-c3ccccc3)ncc2)C1	Z3077776465	['Z3077776465', '4-[3-methoxy-3-(1-methyl-1H-pyrazol-5-yl)azetidin-1-yl]-2-phenylpyrimidine', 'Z3077776465', '4-[3-methoxy-3-(1-methyl-1H-pyrazol-5-yl)azetidin-1-yl]-2-phenylpyrimidine', None]	321.15896	1.42366	positive	enamdisc	pluskal_enamine_5010_O10_id
ZALHXRCXOHKWGT-UHFFFAOYSA-N	ZALHXRCXOHKWGT	CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1	CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1	AKOS025503142	['AKOS025503142', 'Z916971614', '4-methyl-4-[2-(4-nitrophenoxy)acetamido]pentanoic acid', 'AKOS025503142', '4-methyl-4-[2-(4-nitrophenoxy)acetamido]pentanoic acid', None]	310.116486	0.89018	negative	enamdisc	pluskal_enamine_5010_O10_id
JSJUIEHYBBUYPI-UHFFFAOYSA-N	JSJUIEHYBBUYPI	COc1ccccc1C1(C(=O)NC2CCCN(c3nn(C)cc3)C2=O)CCCCC1	COc1ccccc1C1(C(=O)NC2CCCN(c3nn(C)cc3)C2=O)CCCCC1	Z2222250002	['Z2222250002', '1-(2-methoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-3-yl)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide', 'Z2222250002', '1-(2-methoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-3-yl)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide', None]	410.231791	2.044669999999999	positive	enamdisc	pluskal_enamine_5010_O10_id
KGUDJKATNQWDJL-UHFFFAOYSA-N	KGUDJKATNQWDJL	O=C(NCC1(O)CCCC1)c1c(C(F)(F)F)scn1	O=C(NCC1(O)CCCC1)c1c(C(F)(F)F)scn1	Z1941966218	['Z1941966218', 'N-[(1-hydroxycyclopentyl)methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide', 'Z1941966218', 'N-[(1-hydroxycyclopentyl)methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide', None]	294.064983	2.08738	positive	enamdisc	pluskal_enamine_5010_O10_id
BISXRVYHMMNDKL-UHFFFAOYSA-N	BISXRVYHMMNDKL	CC(NC(=O)c1cocc1)C(=O)N1CCN(CC(F)(F)F)CC1	CC(NC(=O)c1cocc1)C(=O)N1CCN(CC(F)(F)F)CC1	Z606944690	['Z606944690', 'N-{1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl}furan-3-carboxamide', 'Z606944690', 'N-{1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl}furan-3-carboxamide', None]	333.130026	1.04969	both	enamdisc	pluskal_enamine_5010_O10_id
SNGXFEAVVHFURX-UHFFFAOYSA-N	SNGXFEAVVHFURX	COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1	COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1	Z3093475752	['Z3093475752', '2-cyclopropyl-2-methoxy-N-(1-phenyl-1H-1,2,3-triazol-4-yl)acetamide', 'Z3093475752', '2-cyclopropyl-2-methoxy-N-(1-phenyl-1H-1,2,3-triazol-4-yl)acetamide', None]	272.127326	1.06018	positive	enamdisc	pluskal_enamine_5010_O10_id
PTUULCSRHISXRM-UHFFFAOYSA-N	PTUULCSRHISXRM	COC1CC(N(C)S(=O)(=O)c2cc(Cl)c(OCC(=O)O)cc2)C1	COC1CC(N(C)S(=O)(=O)c2cc(Cl)c(OCC(=O)O)cc2)C1	AKOS034807346	['AKOS034807346', '2-(2-chloro-4-{methyl[(1s,3s)-3-methoxycyclobutyl]sulfamoyl}phenoxy)acetic acid', 'AKOS034807346', '2-(2-chloro-4-{methyl[(1s,3s)-3-methoxycyclobutyl]sulfamoyl}phenoxy)acetic acid', None]	363.054336	1.0308799999999996	negative	enamdisc	pluskal_enamine_5010_O10_id
BYNIILJPRZNDQJ-UHFFFAOYSA-N	BYNIILJPRZNDQJ	CC1CC(CO)CN(C(=O)C(=O)NC2CC(C)(C)c3ccccc32)C1	CC1CC(CO)CN(C(=O)C(=O)NC2CC(C)(C)c3ccccc32)C1	Z2375682572	['Z2375682572', 'N-(3,3-dimethyl-2,3-dihydro-1H-inden-1-yl)-2-[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-2-oxoacetamide', 'Z2375682572', 'N-(3,3-dimethyl-2,3-dihydro-1H-inden-1-yl)-2-[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-2-oxoacetamide', None]	344.209993	1.89268	positive	enamdisc	pluskal_enamine_5010_O10_id
DVQINYSZUNRNSF-UHFFFAOYSA-N	DVQINYSZUNRNSF	COc1ccc(CCNC(=O)c2cc3c(ccc(C)n3)o2)cc1	COc1ccc(CCNC(=O)c2cc3c(ccc(C)n3)o2)cc1	941928-20-7	"['941928-20-7'
 'N-[2-(4-methoxyphenyl)ethyl]-5-methylfuro[3,2-b]pyridine-2-carboxamide'
 'F2348-0217' 'AKOS024642504' 'Z1123905603'
 'N-(4-methoxyphenethyl)-5-methylfuro[3,2-b]pyridine-2-carboxamide']"	310.131742	2.06236	positive	enamdisc	pluskal_enamine_5010_O11_id
QDBXYHQLHUPHDX-SJORKVTESA-N	QDBXYHQLHUPHDX	CN1CCN(c2ccnc(NC(=O)C3CC3C3CCOCC3)c2)CC1	CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1	rac-(1R,2S)-N-[4-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide	['rac-(1R,2S)-N-[4-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide']	344.221226	1.0733800000000002	positive	enamdisc	pluskal_enamine_5010_O11_id
VNKRNAOKOXEQHC-UHFFFAOYSA-N	VNKRNAOKOXEQHC	O=c1c2c(cc(Cl)cc2)ncn1CC1(O)CCCOC1	O=c1c2c(cc(Cl)cc2)ncn1CC1(O)CCCOC1	Z2569318680	['Z2569318680', '7-chloro-3-[(3-hydroxyoxan-3-yl)methyl]-3,4-dihydroquinazolin-4-one', 'Z2569318680', '7-chloro-3-[(3-hydroxyoxan-3-yl)methyl]-3,4-dihydroquinazolin-4-one', None]	294.07712	2.06287	positive	enamdisc	pluskal_enamine_5010_O11_id
MJTMIVJNCJMERV-UHFFFAOYSA-N	MJTMIVJNCJMERV	CC(C)n1ncnc1CNC(=O)c1cncc(-c2ccccc2)c1	CC(C)n1ncnc1CNC(=O)c1cncc(-c2ccccc2)c1	Z1981750411	['Z1981750411', '5-phenyl-N-{[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine-3-carboxamide', 'Z1981750411', '5-phenyl-N-{[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine-3-carboxamide', None]	321.15896	2.3615600000000008	both	enamdisc	pluskal_enamine_5010_O11_id
HVMYYNSFYGVKRA-UHFFFAOYSA-N	HVMYYNSFYGVKRA	CCC(NC(=O)Cc1c(C)n(C)nc1C)(C(=O)O)c1ccc(Cl)cc1	CCC(NC(=O)Cc1c(C)n(C)nc1C)(C(=O)O)c1ccc(Cl)cc1	AKOS026656380	['AKOS026656380', 'Z2068103262', '2-(4-chlorophenyl)-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamido]butanoic acid', 'AKOS026656380', '2-(4-chlorophenyl)-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamido]butanoic acid', None]	363.134969	2.5203000000000007	both	enamdisc	pluskal_enamine_5010_O11_id
SCKSUAMROHZFTM-UHFFFAOYSA-N	SCKSUAMROHZFTM	CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1	CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1	AKOS034150265	['AKOS034150265', 'Z1650100880', 'N-[1-(1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-yl]acetamide', 'AKOS034150265', 'N-[1-(1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-yl]acetamide', None]	272.127326	0.4303699999999997	both	enamdisc	pluskal_enamine_5010_O11_id
VEXDDODQBINCMS-UHFFFAOYSA-N	VEXDDODQBINCMS	O=C(NC1CC(=O)N(C2CCCCC2)C1)c1c(-c2cc3c(cc2)OCCO3)ocn1	O=C(NC1CC(=O)N(C2CCCCC2)C1)c1c(-c2cc3c(cc2)OCCO3)ocn1	Z1443288526	['Z1443288526', 'N-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide', 'Z1443288526', 'N-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide', None]	411.179421	1.4166499999999993	positive	enamdisc	pluskal_enamine_5010_O11_id
HHHXZSAYRZFVBM-UHFFFAOYSA-N	HHHXZSAYRZFVBM	CNc1c(C(=O)N2CCC(Cc3ccc(F)cc3)C2)c(C)ns1	CNc1c(C(=O)N2CCC(Cc3ccc(F)cc3)C2)c(C)ns1	AKOS033183060	['AKOS033183060', 'Z1233880087', '4-{3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-N,3-dimethyl-1,2-thiazol-5-amine', 'AKOS033183060', '4-{3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl}-N,3-dimethyl-1,2-thiazol-5-amine', None]	333.131111	2.7923800000000005	both	enamdisc	pluskal_enamine_5010_O11_id
QKKJEOLKEGDFAE-DAROEXNTSA-N	QKKJEOLKEGDFAE	CC1CC2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)CC12	C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12	rac-(1R,3S,4R)-3-methyl-N-[5-(1-methyl-1H-pyrazol-5-yl)-1H-1,2,3-triazol-4-yl]bicyclo[2.1.0]pentane-1-carboxamide	['rac-(1R,3S,4R)-3-methyl-N-[5-(1-methyl-1H-pyrazol-5-yl)-1H-1,2,3-triazol-4-yl]bicyclo[2.1.0]pentane-1-carboxamide']	272.138559	0.4291699999999996	both	enamdisc	pluskal_enamine_5010_O12_id
UWIDYXXIYJDSMH-UHFFFAOYSA-N	UWIDYXXIYJDSMH	CCN(CC)CC(=O)NCC1CC(Nc2c3[nH]c(C)cc3ncn2)C1	CCN(CC)CC(=O)NCC1CC(Nc2c3[nH]c(C)cc3ncn2)C1	2-(diethylamino)-N-{[3-({6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)cyclobutyl]methyl}acetamide	['2-(diethylamino)-N-{[3-({6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)cyclobutyl]methyl}acetamide']	344.23246	1.051080000000001	both	enamdisc	pluskal_enamine_5010_O12_id
OJPRUDKSRBZSFF-UHFFFAOYSA-N	OJPRUDKSRBZSFF	CC1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1	CC1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1	AKOS000608289	['AKOS000608289', 'Z57587137', 'N-methyl-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]methanesulfonamide', 'AKOS000608289', 'N-methyl-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]methanesulfonamide', None]	310.135114	1.51918	positive	enamdisc	pluskal_enamine_5010_O12_id
VSOFABPKMGUJNE-UHFFFAOYSA-N	VSOFABPKMGUJNE	Cc1ncc(CN(C)C(C(=O)O)c2ccccc2F)s1	Cc1ncc(CN(C)C(C(=O)O)c2ccccc2F)s1	AKOS033926187	['AKOS033926187', 'Z2482917133', '2-(2-Fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetic acid', '2-(2-fluorophenyl)-2-{methyl[(2-methyl-1,3-thiazol-5-yl)methyl]amino}acetic acid', 'AKOS033926187', '2-(2-fluorophenyl)-2-{methyl[(2-methyl-1,3-thiazol-5-yl)methyl]amino}acetic acid', None]	294.083827	2.684190000000001	both	enamdisc	pluskal_enamine_5010_O12_id
HUDRSSYPXKEJKM-UHFFFAOYSA-N	HUDRSSYPXKEJKM	CC(NC(=O)c1cocc1)C(=O)NCC1(N2CCOCC2)CCCCC1	CC(NC(=O)c1cocc1)C(=O)NCC1(N2CCOCC2)CCCCC1	AKOS034483061	['AKOS034483061', 'Z605464488', 'N-[1-[(1-morpholin-4-ylcyclohexyl)methylamino]-1-oxopropan-2-yl]furan-3-carboxamide', '2-[(furan-3-yl)formamido]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}propanamide', 'AKOS034483061', '2-[(furan-3-yl)formamido]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}propanamide', None]	363.215806	1.4944899999999997	both	enamdisc	pluskal_enamine_5010_O12_id
DWXRBQURDUOOGU-UHFFFAOYSA-N	DWXRBQURDUOOGU	Cc1noc(CC(=O)N2CCC(OCCN3CCCC3)CC2)c1	Cc1noc(CC(=O)N2CCC(OCCN3CCCC3)CC2)c1	Z2479615345	['Z2479615345', '2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[2-(pyrrolidin-1-yl)ethoxy]piperidin-1-yl}ethan-1-one', 'Z2479615345', '2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[2-(pyrrolidin-1-yl)ethoxy]piperidin-1-yl}ethan-1-one', None]	321.205242	1.5194999999999994	positive	enamdisc	pluskal_enamine_5010_O12_id
ORRCUSYQDTYPJG-UHFFFAOYSA-N	ORRCUSYQDTYPJG	Cc1c(C(=O)NCCN2CCCC2)nnn1-c1cc(Cl)ccc1	Cc1c(C(=O)NCCN2CCCC2)nnn1-c1cc(Cl)ccc1	AKOS005654848	['AKOS005654848', '1-(3-chlorophenyl)-5-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide', 'AKOS005654848', '1-(3-chlorophenyl)-5-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide', None]	333.135638	1.75529	positive	enamdisc	pluskal_enamine_5010_O12_id
SYSCNIMMEXGRAK-UHFFFAOYSA-N	SYSCNIMMEXGRAK	Cc1c(NC(=O)c2c3CCCn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1	Cc1c(NC(=O)c2c3CCCn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1	Z4262412508	['Z4262412508', '1-methyl-N-(3-methyl-4-{4H,5H,6H-pyrrolo[1,2-b]pyrazole-3-amido}phenyl)-1H-indazole-3-carboxamide', 'Z4262412508', '1-methyl-N-(3-methyl-4-{4H,5H,6H-pyrrolo[1,2-b]pyrazole-3-amido}phenyl)-1H-indazole-3-carboxamide', None]	414.180424	2.120539999999999	positive	enamdisc	pluskal_enamine_5010_O12_id
CGCABAGBOGETHL-UHFFFAOYSA-N	CGCABAGBOGETHL	CC1Cc2ccccc2N(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1	CC1Cc2ccccc2N(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1	Z1129472083	['Z1129472083', '4-[2-(3-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one', 'Z1129472083', '4-[2-(3-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one', None]	333.147727	2.672440000000001	positive	enamdisc	pluskal_enamine_5010_O13_id
WIZPDTPIQAITOQ-UHFFFAOYSA-N	WIZPDTPIQAITOQ	COCC1(CNc2c(Cl)cc(C#N)c(C)n2)CCCN1	COCC1(CNc2c(Cl)cc(C#N)c(C)n2)CCCN1	AKOS026818248	['AKOS026818248', '5-chloro-6-({[2-(methoxymethyl)pyrrolidin-2-yl]methyl}amino)-2-methylpyridine-3-carbonitrile', 'AKOS026818248', '5-chloro-6-({[2-(methoxymethyl)pyrrolidin-2-yl]methyl}amino)-2-methylpyridine-3-carbonitrile', None]	294.124739	1.6055700000000002	positive	enamdisc	pluskal_enamine_5010_O13_id
BJOMZNGJKBNDNN-UHFFFAOYSA-N	BJOMZNGJKBNDNN	Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1	Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1	AKOS033782857	['AKOS033782857', 'Z2170484535', '({7-bromoimidazo[1,2-a]pyridin-2-yl}methyl)[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amine', 'AKOS033782857', '({7-bromoimidazo[1,2-a]pyridin-2-yl}methyl)[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amine', None]	364.03573	3.069390000000001	positive	enamdisc	pluskal_enamine_5010_O13_id
SPYXXMDMUTZTDO-UHFFFAOYSA-N	SPYXXMDMUTZTDO	CC(C(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccccn1	CC(C(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccccn1	Z432530714	['Z432530714', 'N-cyclohexyl-N-methyl-2-(pyridine-2-sulfonyl)propanamide', 'Z432530714', 'N-cyclohexyl-N-methyl-2-(pyridine-2-sulfonyl)propanamide', None]	310.135114	1.92689	positive	enamdisc	pluskal_enamine_5010_O13_id
XESYGKMWXRWUDP-UHFFFAOYSA-N	XESYGKMWXRWUDP	O=C(NC1CCc2c(cccn2)C1)c1cc(F)c(Cl)cc1F	O=C(NC1CCc2c(cccn2)C1)c1cc(F)c(Cl)cc1F	AKOS034140884	"['AKOS034140884' 'Z3071536335'
 '4-chloro-2,5-difluoro-N-(5,6,7,8-tetrahydroquinolin-6-yl)benzamide']"	322.068447	3.136370000000002	positive	enamdisc	pluskal_enamine_5010_O13_id
HPAJKVZQXILTRE-UHFFFAOYSA-N	HPAJKVZQXILTRE	O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1	O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1	Z1554677318	['Z1554677318', '3-[({2-cyclopropyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one', 'Z1554677318', '3-[({2-cyclopropyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one', None]	272.138559	1.1666399999999997	both	enamdisc	pluskal_enamine_5010_O13_id
MCBDOVPWASOGPF-UHFFFAOYSA-N	MCBDOVPWASOGPF	O=C1CCN(C(=O)c2ccc(Br)cc2)c2c(ccnc2)N1	O=C1CCN(C(=O)c2ccc(Br)cc2)c2c(ccnc2)N1	Z1404558093	['Z1404558093', '5-(4-bromobenzoyl)-1H,2H,3H,4H,5H-pyrido[3,4-b][1,4]diazepin-2-one', 'Z1404558093', '5-(4-bromobenzoyl)-1H,2H,3H,4H,5H-pyrido[3,4-b][1,4]diazepin-2-one', None]	345.011289	2.01717	both	enamdisc	pluskal_enamine_5010_O13_id
HTBWYCSIRDWKJW-UHFFFAOYSA-N	HTBWYCSIRDWKJW	CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1c(C)n(-c2n[nH]c(=O)cc2)nc1	CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1c(C)n(-c2n[nH]c(=O)cc2)nc1	N-[1-(benzenesulfonyl)butan-2-yl]-5-methyl-1-(6-oxo-1,6-dihydropyridazin-3-yl)-1H-pyrazole-4-carboxamide	['N-[1-(benzenesulfonyl)butan-2-yl]-5-methyl-1-(6-oxo-1,6-dihydropyridazin-3-yl)-1H-pyrazole-4-carboxamide']	415.131425	1.7387699999999997	both	enamdisc	pluskal_enamine_5010_O13_id
HOTAERVAWUXWIP-UHFFFAOYSA-N	HOTAERVAWUXWIP	CCc1c(F)c(N2CCN(C(CO)c3ccc(Cl)cc3)CC2)ncn1	CCc1c(F)c(N2CCN(C(CO)c3ccc(Cl)cc3)CC2)ncn1	Z1558814468	['Z1558814468', '2-(4-chlorophenyl)-2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethan-1-ol', 'Z1558814468', '2-(4-chlorophenyl)-2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethan-1-ol', None]	364.146617	2.19707	positive	enamdisc	pluskal_enamine_5010_O14_id
YQXGPJZCNVPVFB-UHFFFAOYSA-N	YQXGPJZCNVPVFB	C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1	C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1	N-[3-(methanesulfinylmethyl)phenyl]-decahydronaphthalene-2-carboxamide	['N-[3-(methanesulfinylmethyl)phenyl]-decahydronaphthalene-2-carboxamide']	333.17625	3.674780000000003	both	enamdisc	pluskal_enamine_5010_O14_id
ALINBFHCLVRJQK-UHFFFAOYSA-N	ALINBFHCLVRJQK	CC(=O)N1c2ccccc2CCC1C(=O)Nc1ccccc1	CC(=O)N1c2ccccc2CCC1C(=O)Nc1ccccc1	Z1020971042	['Z1020971042', '1-acetyl-N-phenyl-1,2,3,4-tetrahydroquinoline-2-carboxamide', 'Z1020971042', '1-acetyl-N-phenyl-1,2,3,4-tetrahydroquinoline-2-carboxamide', None]	294.136828	2.1770700000000005	missing	enamdisc	pluskal_enamine_5010_O14_id
UBMGMOXWYQASPS-UHFFFAOYSA-N	UBMGMOXWYQASPS	O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1	O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1	Z4402488143	['Z4402488143', '3-[1-(cyclopropylmethyl)piperidin-3-yl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', 'Z4402488143', '3-[1-(cyclopropylmethyl)piperidin-3-yl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one', None]	272.163711	2.24297	positive	enamdisc	pluskal_enamine_5010_O14_id
ARDDXNFHYHUDJT-UHFFFAOYSA-N	ARDDXNFHYHUDJT	CCn1nc(C2CC2)cc1C(=O)N1CC(=O)Nc2ccccc21	CCn1nc(C2CC2)cc1C(=O)N1CC(=O)Nc2ccccc21	CHEMBL4996912	['CHEMBL4996912', 'AKOS034076833', 'Z2904058712', '4-(5-Cyclopropyl-2-ethylpyrazole-3-carbonyl)-1,3-dihydroquinoxalin-2-one', '4-(3-cyclopropyl-1-ethyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one', 'CHEMBL4996912', '4-(3-cyclopropyl-1-ethyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one', None]	310.142976	1.5086599999999997	positive	enamdisc	pluskal_enamine_5010_O14_id
GCWAXZVSMAWTOG-CQSZACIVSA-N	GCWAXZVSMAWTOG	Cc1c(C(=O)NCC(O)c2cc(Br)ccc2)cnn1-c1n[nH]c(=O)cc1	Cc1c(C(=O)NC[C@@H](O)c2cc(Br)ccc2)cnn1-c1n[nH]c(=O)cc1	Z2020861027	['Z2020861027', 'N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-5-methyl-1-(6-oxo-1,6-dihydropyridazin-3-yl)-1H-pyrazole-4-carboxamide', 'Z2020861027', 'N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-5-methyl-1-(6-oxo-1,6-dihydropyridazin-3-yl)-1H-pyrazole-4-carboxamide', None]	417.043651	2.03567	both	enamdisc	pluskal_enamine_5010_O14_id
OGFYNIVPYINXMZ-UHFFFAOYSA-N	OGFYNIVPYINXMZ	O=C(Nc1n[nH]c2c1cc(F)cc2)C1CCOc2c1cc(Cl)cc2	O=C(Nc1n[nH]c2c1cc(F)cc2)C1CCOc2c1cc(Cl)cc2	Z4661830682	['Z4661830682', '6-chloro-N-(5-fluoro-2H-indazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide', 'Z4661830682', '6-chloro-N-(5-fluoro-2H-indazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide', None]	345.068033	2.5340500000000006	both	enamdisc	pluskal_enamine_5010_O14_id
SMJNOLJLZWUSJB-UHFFFAOYSA-N	SMJNOLJLZWUSJB	CCCc1nnc(NC(=O)c2coc(C3CCOCC3)n2)s1	CCCc1nnc(NC(=O)c2coc(C3CCOCC3)n2)s1	2-(oxan-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,3-oxazole-4-carboxamide	['2-(oxan-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,3-oxazole-4-carboxamide']	322.109961	2.08016	positive	enamdisc	pluskal_enamine_5010_O14_id
DAXOOISATJZKEG-UHFFFAOYSA-N	DAXOOISATJZKEG	O=C(O)CCCCNC(=O)c1cc2nccnc2cc1	O=C(O)CCCCNC(=O)c1cc2nccnc2cc1	AKOS013375866	['AKOS013375866', 'Z1188066341', '5-[(quinoxalin-6-yl)formamido]pentanoic acid', 'AKOS013375866', '5-[(quinoxalin-6-yl)formamido]pentanoic acid', None]	273.111341	1.1313699999999995	both	enamdisc	pluskal_enamine_5010_O15_id
WUIMYSGNDDTFGT-UHFFFAOYSA-N	WUIMYSGNDDTFGT	Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1	Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1	Z3019043033	['Z3019043033', '4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-methanesulfonyl-3-methylpiperidin-4-yl)pyrimidin-2-amine', 'Z3019043033', '4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-methanesulfonyl-3-methylpiperidin-4-yl)pyrimidin-2-amine', None]	364.168145	0.6810000000000007	positive	enamdisc	pluskal_enamine_5010_O15_id
KCHGWJMFTDMWAR-UHFFFAOYSA-N	KCHGWJMFTDMWAR	COC(=O)C1CCCCC1(C)NC(=O)c1ncc(F)cc1	COC(=O)C1CCCCC1(C)NC(=O)c1ncc(F)cc1	Z1651774286	['Z1651774286', 'methyl 2-(5-fluoropyridine-2-amido)-2-methylcyclohexane-1-carboxylate', 'Z1651774286', 'methyl 2-(5-fluoropyridine-2-amido)-2-methylcyclohexane-1-carboxylate', None]	294.137971	2.01769	positive	enamdisc	pluskal_enamine_5010_O15_id
SDPKACWUYBJCLS-UHFFFAOYSA-N	SDPKACWUYBJCLS	Cc1cc(C(=O)O)c(F)c(S(=O)(=O)NCC2CCOCC2C)c1	Cc1cc(C(=O)O)c(F)c(S(=O)(=O)NCC2CCOCC2C)c1	AKOS033755284	['AKOS033755284', 'Z2066303534', '2-fluoro-5-methyl-3-{[(3-methyloxan-4-yl)methyl]sulfamoyl}benzoic acid', 'AKOS033755284', '2-fluoro-5-methyl-3-{[(3-methyloxan-4-yl)methyl]sulfamoyl}benzoic acid', None]	345.104622	1.56579	negative	enamdisc	pluskal_enamine_5010_O15_id
KBGJVFGSRTXCIX-UHFFFAOYSA-N	KBGJVFGSRTXCIX	CN1CCOC2CCN(C(=O)c3csc(NC4CC4)n3)CC21	CN1CCOC2CCN(C(=O)c3csc(NC4CC4)n3)CC21	Z2052054891	['Z2052054891', 'N-cyclopropyl-4-{4-methyl-octahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl}-1,3-thiazol-2-amine', 'Z2052054891', 'N-cyclopropyl-4-{4-methyl-octahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl}-1,3-thiazol-2-amine', None]	322.146347	0.8271799999999994	positive	enamdisc	pluskal_enamine_5010_O15_id
WANOUABZWJLGLD-UHFFFAOYSA-N	WANOUABZWJLGLD	O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1	O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1	AKOS034101115	['AKOS034101115', 'Z2964525159', '2-(2-oxoazepan-1-yl)-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]acetamide', 'N-[1-(3-oxo-3,4-dihydropyrazin-2-yl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide', 'AKOS034101115', 'N-[1-(3-oxo-3,4-dihydropyrazin-2-yl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide', None]	333.18009	0.3866800000000011	both	enamdisc	pluskal_enamine_5010_O15_id
JLOLAJHRGLPJOD-UGFHNGPFSA-N	JLOLAJHRGLPJOD	O=C(c1nc(-c2ccccn2)ncc1)N1CCC2CCC(O)C21	O=C(c1nc(-c2ccccn2)ncc1)N1CC[C@H]2CC[C@H](O)[C@H]21	CHEMBL4910771	['CHEMBL4910771', 'rac-(3aR,6S,6aS)-1-[2-(pyridin-2-yl)pyrimidine-4-carbonyl]-octahydrocyclopenta[b]pyrrol-6-ol', 'CHEMBL4910771', 'rac-(3aR,6S,6aS)-1-[2-(pyridin-2-yl)pyrimidine-4-carbonyl]-octahydrocyclopenta[b]pyrrol-6-ol', None]	310.142976	1.0892699999999995	positive	enamdisc	pluskal_enamine_5010_O15_id
AYSIAAMOMHPXOL-UHFFFAOYSA-N	AYSIAAMOMHPXOL	CS(=O)(=O)NCC1CCCCN1C(=O)NCC1(N2CCSCC2)CCCC1	CS(=O)(=O)NCC1CCCCN1C(=O)NCC1(N2CCSCC2)CCCC1	Z548823048	['Z548823048', '2-(methanesulfonamidomethyl)-N-{[1-(thiomorpholin-4-yl)cyclopentyl]methyl}piperidine-1-carboxamide', 'Z548823048', '2-(methanesulfonamidomethyl)-N-{[1-(thiomorpholin-4-yl)cyclopentyl]methyl}piperidine-1-carboxamide', None]	418.207233	1.4613000000000007	both	enamdisc	pluskal_enamine_5010_O15_id
RXMWLKCTEKPYKJ-UHFFFAOYSA-N	RXMWLKCTEKPYKJ	NC(=O)c1cccc(-c2nc(-c3cn(CCCCF)nn3)cs2)c1	NC(=O)c1cccc(-c2nc(-c3cn(CCCCF)nn3)cs2)c1	3-{4-[1-(4-fluorobutyl)-1H-1,2,3-triazol-4-yl]-1,3-thiazol-2-yl}benzamide	['3-{4-[1-(4-fluorobutyl)-1H-1,2,3-triazol-4-yl]-1,3-thiazol-2-yl}benzamide']	345.105959	2.10245	both	enamdisc	pluskal_enamine_5010_O16_id
GEWVCUQJQDAUHY-UHFFFAOYSA-N	GEWVCUQJQDAUHY	CCc1ccc(NC(=O)N2CCCC2C(C#N)c2ccccc2)cc1	CCc1ccc(NC(=O)N2CCCC2C(C#N)c2ccccc2)cc1	Z1369380776	['Z1369380776', '2-[cyano(phenyl)methyl]-N-(4-ethylphenyl)pyrrolidine-1-carboxamide', 'Z1369380776', '2-[cyano(phenyl)methyl]-N-(4-ethylphenyl)pyrrolidine-1-carboxamide', None]	333.184112	4.062650000000003	both	enamdisc	pluskal_enamine_5010_O16_id
CLFFOUYDWXIYFC-UHFFFAOYSA-N	CLFFOUYDWXIYFC	Cc1ccc(C(=O)N2CCC(NC(=O)C3Cc4ccccc4O3)CC2)cc1	Cc1ccc(C(=O)N2CCC(NC(=O)C3Cc4ccccc4O3)CC2)cc1	AKOS033019835	['AKOS033019835', 'Z1069530752', 'N-[1-(4-methylbenzoyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide', 'AKOS033019835', 'N-[1-(4-methylbenzoyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide', None]	364.178693	2.0929799999999994	positive	enamdisc	pluskal_enamine_5010_O16_id
ALPIWLALGFAJMJ-UHFFFAOYSA-N	ALPIWLALGFAJMJ	O=C(NCC1(N2CCOCC2)CCCCC1)c1nsnc1	O=C(NCC1(N2CCOCC2)CCCCC1)c1nsnc1	AKOS034573567	['AKOS034573567', 'Z755031104', 'N-[(1-morpholin-4-ylcyclohexyl)methyl]-1,2,5-thiadiazole-3-carboxamide', 'N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,5-thiadiazole-3-carboxamide', 'AKOS034573567', 'N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,5-thiadiazole-3-carboxamide', None]	310.146347	1.248289999999999	positive	enamdisc	pluskal_enamine_5010_O16_id
TVTVOLRAULAPKO-UHFFFAOYSA-N	TVTVOLRAULAPKO	Cn1nncc1CNC(=O)NC1CCC(F)(F)CC1	Cn1nncc1CNC(=O)NC1CCC(F)(F)CC1	Z2118549418	['Z2118549418', '1-(4,4-difluorocyclohexyl)-3-[(1-methyl-1H-1,2,3-triazol-5-yl)methyl]urea', 'Z2118549418', '1-(4,4-difluorocyclohexyl)-3-[(1-methyl-1H-1,2,3-triazol-5-yl)methyl]urea', None]	273.140117	1.1374899999999994	both	enamdisc	pluskal_enamine_5010_O16_id
NEVICTRJCJOJPP-UHFFFAOYSA-N	NEVICTRJCJOJPP	COc1cccc(C(=O)N2CCN(C(C)C(=O)O)CC2)c1OC	COc1cccc(C(=O)N2CCN(C(C)C(=O)O)CC2)c1OC	AKOS033170535	['AKOS033170535', 'Z975776920', '2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]propanoic acid', 'AKOS033170535', '2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]propanoic acid', None]	322.152872	-0.0448299999999988	positive	enamdisc	pluskal_enamine_5010_O16_id
JRDQPNWDPXJTJC-UHFFFAOYSA-N	JRDQPNWDPXJTJC	Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2c(cc(F)cc2)o1	Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2c(cc(F)cc2)o1	Z2071793345	['Z2071793345', 'N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide', 'Z2071793345', 'N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide', None]	419.09512	2.2840700000000007	both	enamdisc	pluskal_enamine_5010_O16_id
VTVMDVCKQBEECO-UHFFFAOYSA-N	VTVMDVCKQBEECO	CCOC(=O)C(F)(F)C1(O)CCN(C(=O)N(C)C)CC1	CCOC(=O)C(F)(F)C1(O)CCN(C(=O)N(C)C)CC1	AKOS021588283	['AKOS021588283', 'ethyl 2-[1-(dimethylcarbamoyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate', 'AKOS021588283', 'ethyl 2-[1-(dimethylcarbamoyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate', None]	294.139114	0.6933	positive	enamdisc	pluskal_enamine_5010_O16_id
XLHYPNVVMRBSPK-UHFFFAOYSA-N	XLHYPNVVMRBSPK	CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1	CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1	Z2617643046	['Z2617643046', '3-(6-amino-9H-purin-9-yl)-N-(1-phenylethyl)propanamide', 'Z2617643046', '3-(6-amino-9H-purin-9-yl)-N-(1-phenylethyl)propanamide', None]	310.154209	0.8122600000000003	both	enamdisc	pluskal_enamine_5010_O17_id
HJOPUTXKHKYMMX-UHFFFAOYSA-N	HJOPUTXKHKYMMX	O=C(NC1CC(Cn2cccn2)C1)c1cn2ccccc2c1	O=C(NC1CC(Cn2cccn2)C1)c1cn2ccccc2c1	Z3610699781	['Z3610699781', 'N-{3-[(1H-pyrazol-1-yl)methyl]cyclobutyl}indolizine-2-carboxamide', 'Z3610699781', 'N-{3-[(1H-pyrazol-1-yl)methyl]cyclobutyl}indolizine-2-carboxamide', None]	294.148061	2.07548	both	enamdisc	pluskal_enamine_5010_O17_id
LWIVUBPBPJLWML-UHFFFAOYSA-N	LWIVUBPBPJLWML	CCc1c(NC(=O)c2noc(C(C)(C)C)c2)nccc1	CCc1c(NC(=O)c2noc(C(C)(C)C)c2)nccc1	Z1502977818	['Z1502977818', '5-tert-butyl-N-(3-ethylpyridin-2-yl)-1,2-oxazole-3-carboxamide', 'Z1502977818', '5-tert-butyl-N-(3-ethylpyridin-2-yl)-1,2-oxazole-3-carboxamide', None]	273.147727	2.637060000000001	positive	enamdisc	pluskal_enamine_5010_O17_id
VTIHTKBJDLTQBR-UHFFFAOYSA-N	VTIHTKBJDLTQBR	CC(C)(CN1C(=O)NC(Cc2ccccc2)C1=O)c1ccccc1	CC(C)(CN1C(=O)NC(Cc2ccccc2)C1=O)c1ccccc1	5-benzyl-3-(2-methyl-2-phenylpropyl)imidazolidine-2,4-dione	['5-benzyl-3-(2-methyl-2-phenylpropyl)imidazolidine-2,4-dione']	322.168128	3.0178800000000017	missing	enamdisc	pluskal_enamine_5010_O17_id
ZTOIYWIKPVZXAL-UHFFFAOYSA-N	ZTOIYWIKPVZXAL	Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1	Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1	N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,4-dimethyl-1H-pyrazole-5-sulfonamide	['N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,4-dimethyl-1H-pyrazole-5-sulfonamide']	365.016781	2.996490000000001	both	enamdisc	pluskal_enamine_5010_O17_id
YMFOKEHORIJDBR-UHFFFAOYSA-N	YMFOKEHORIJDBR	O=C(Nc1cnccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1	O=C(Nc1cnccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1	3-(piperidin-1-ylsulfonyl)-N-(pyridin-3-yl)benzamide	['3-(piperidin-1-ylsulfonyl)-N-(pyridin-3-yl)benzamide', '328549-12-8', 'CBMicro_023624', '3-piperidin-1-ylsulfonyl-N-pyridin-3-ylbenzamide', 'Oprea1_440353', 'Oprea1_853395', 'MLS000715897', 'CHEMBL1550346', 'HMS2646K12', 'CCG-10844', 'AKOS000731100', 'SMR000277414', 'BIM-0023636.P001', 'AB00088329-01', 'Z31791636', 'F3186-0054', '3-(piperidine-1-sulfonyl)-N-(pyridin-3-yl)benzamide', '3-(piperidin-1-ylsulfonyl)-N-(pyridin-3-yl)benzamide', '3-(piperidine-1-sulfonyl)-N-(pyridin-3-yl)benzamide', None]	345.114712	1.96517	both	enamdisc	pluskal_enamine_5010_O17_id
PWZCIGXKBVJGCX-UHFFFAOYSA-N	PWZCIGXKBVJGCX	COC(=O)C(c1cnccc1)N1CCC(CO)(NCC2CC2)CC1	COC(=O)C(c1cnccc1)N1CCC(CO)(NCC2CC2)CC1	Z2473422092	['Z2473422092', 'methyl 2-{4-[(cyclopropylmethyl)amino]-4-(hydroxymethyl)piperidin-1-yl}-2-(pyridin-3-yl)acetate', 'Z2473422092', 'methyl 2-{4-[(cyclopropylmethyl)amino]-4-(hydroxymethyl)piperidin-1-yl}-2-(pyridin-3-yl)acetate', None]	333.205242	1.0674899999999994	positive	enamdisc	pluskal_enamine_5010_O17_id
DCGMTPBYKPNQRY-UHFFFAOYSA-N	DCGMTPBYKPNQRY	COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1	COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1	Z1210137873	['Z1210137873', '2-(4-methoxyphenyl)-1-methyl-6-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide', 'Z1210137873', '2-(4-methoxyphenyl)-1-methyl-6-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide', None]	420.190989	1.1349599999999995	both	enamdisc	pluskal_enamine_5010_O17_id
NRCWUCIRVJSCBN-UHFFFAOYSA-N	NRCWUCIRVJSCBN	Cc1cc(CCNC(=O)N2CCc3c(cc(O)cc3)C2)ccc1	Cc1cc(CCNC(=O)N2CCc3c(cc(O)cc3)C2)ccc1	Z976761818	['Z976761818', '7-hydroxy-N-[2-(3-methylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z976761818', '7-hydroxy-N-[2-(3-methylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	310.168128	2.32977	both	enamdisc	pluskal_enamine_5010_O18_id
RLHWPGBDBZIHCY-UHFFFAOYSA-N	RLHWPGBDBZIHCY	CCc1cc2c(N3CCN4C(=O)N(CC)C(=O)C4C3)ncnc2s1	CCc1cc2c(N3CCN4C(=O)N(CC)C(=O)C4C3)ncnc2s1	Z1365787233	['Z1365787233', '2-ethyl-7-{6-ethylthieno[2,3-d]pyrimidin-4-yl}-octahydroimidazo[1,5-a]pyrazine-1,3-dione', 'Z1365787233', '2-ethyl-7-{6-ethylthieno[2,3-d]pyrimidin-4-yl}-octahydroimidazo[1,5-a]pyrazine-1,3-dione', None]	345.125946	0.8626600000000002	positive	enamdisc	pluskal_enamine_5010_O18_id
MNGATHPFCMHKEW-UHFFFAOYSA-N	MNGATHPFCMHKEW	O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1	O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1	Z1514685003	['Z1514685003', '3-(oxan-4-yl)-N-{4-[(2-phenylethyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide', 'Z1514685003', '3-(oxan-4-yl)-N-{4-[(2-phenylethyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide', None]	421.236542	3.4494700000000025	both	enamdisc	pluskal_enamine_5010_O18_id
RZLMNKHIGUDXLD-UHFFFAOYSA-N	RZLMNKHIGUDXLD	CN(Cc1cc(O)ccc1)C(=O)C1CC1c1ccccc1OC(F)(F)F	CN(Cc1cc(O)ccc1)C(=O)C1CC1c1ccccc1OC(F)(F)F	Z1256972705	['Z1256972705', 'N-[(3-hydroxyphenyl)methyl]-N-methyl-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide', 'Z1256972705', 'N-[(3-hydroxyphenyl)methyl]-N-methyl-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide', None]	365.123878	3.018660000000001	both	enamdisc	pluskal_enamine_5010_O18_id
PRFDMLRCVPNDSX-UHFFFAOYSA-N	PRFDMLRCVPNDSX	Cc1nc(C)c(F)c(NCC2(N3CCCCC3)CCOCC2)n1	Cc1nc(C)c(F)c(NCC2(N3CCCCC3)CCOCC2)n1	AKOS030832797	['AKOS030832797', 'Z1233931269', '5-fluoro-2,6-dimethyl-N-{[4-(piperidin-1-yl)oxan-4-yl]methyl}pyrimidin-4-amine', 'AKOS030832797', '5-fluoro-2,6-dimethyl-N-{[4-(piperidin-1-yl)oxan-4-yl]methyl}pyrimidin-4-amine', None]	322.21689	2.1895100000000003	positive	enamdisc	pluskal_enamine_5010_O18_id
XVWQMRXTQQHBTP-UHFFFAOYSA-N	XVWQMRXTQQHBTP	COCC(C)C(=O)NCc1ccccc1-n1ccnc1	COCC(C)C(=O)NCc1ccccc1-n1ccnc1	AKOS033057299	['AKOS033057299', 'Z1121576447', 'N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-methoxy-2-methylpropanamide', 'AKOS033057299', 'N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-methoxy-2-methylpropanamide', None]	273.147727	1.52628	positive	enamdisc	pluskal_enamine_5010_O18_id
AONNIUFGKGYQBS-UHFFFAOYSA-N	AONNIUFGKGYQBS	CC(c1nccnc1)c1nc(C(C)(C)c2ccccc2)no1	CC(c1nccnc1)c1nc(C(C)(C)c2ccccc2)no1	Z3216018426	['Z3216018426', '2-{1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine', 'Z3216018426', '2-{1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine', None]	294.148061	3.1184600000000016	positive	enamdisc	pluskal_enamine_5010_O18_id
GZEWJKRXPKSWKP-UHFFFAOYSA-N	GZEWJKRXPKSWKP	COCC(C)NC(=O)C1CCCN(C(=O)Nc2cccc(C)c2)C1	COCC(C)NC(=O)C1CCCN(C(=O)Nc2cccc(C)c2)C1	AKOS034560338	['AKOS034560338', 'Z741326246', '3-N-(1-methoxypropan-2-yl)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide', 'N3-(1-methoxypropan-2-yl)-N1-(3-methylphenyl)piperidine-1,3-dicarboxamide', 'AKOS034560338', 'N3-(1-methoxypropan-2-yl)-N1-(3-methylphenyl)piperidine-1,3-dicarboxamide', None]	333.205242	1.9547	both	enamdisc	pluskal_enamine_5010_O18_id
VOUMOKSYNZTREU-UHFFFAOYSA-N	VOUMOKSYNZTREU	CCOCc1nnc(N2CCC(C3CCOC3)C2)n1CC(C)C	CCOCc1nnc(N2CCC(C3CCOC3)C2)n1CC(C)C	3-(ethoxymethyl)-4-(2-methylpropyl)-5-[3-(oxolan-3-yl)pyrrolidin-1-yl]-4H-1,2,4-triazole	['3-(ethoxymethyl)-4-(2-methylpropyl)-5-[3-(oxolan-3-yl)pyrrolidin-1-yl]-4H-1,2,4-triazole']	322.236876	1.8980799999999995	positive	enamdisc	pluskal_enamine_5010_O19_id
AFPWDCHLVBQTNA-UHFFFAOYSA-N	AFPWDCHLVBQTNA	O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1c2cccnc2c(F)cc1	O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1c2cccnc2c(F)cc1	Z1020429308	['Z1020429308', '2-(4-bromophenyl)-N-[(8-fluoroquinolin-5-yl)sulfonyl]acetamide', 'Z1020429308', '2-(4-bromophenyl)-N-[(8-fluoroquinolin-5-yl)sulfonyl]acetamide', None]	421.973604	2.592860000000001	both	enamdisc	pluskal_enamine_5010_O19_id
XFSVIWWVJFVJHI-UHFFFAOYSA-N	XFSVIWWVJFVJHI	CC(C)CCn1ncc(NC(=O)C2CC23CCOCC3)c1C(C)C	CC(C)CCn1ncc(NC(=O)C2CC23CCOCC3)c1C(C)C	Z1853292075	['Z1853292075', 'N-[1-(3-methylbutyl)-5-(propan-2-yl)-1H-pyrazol-4-yl]-6-oxaspiro[2.5]octane-1-carboxamide', 'Z1853292075', 'N-[1-(3-methylbutyl)-5-(propan-2-yl)-1H-pyrazol-4-yl]-6-oxaspiro[2.5]octane-1-carboxamide', None]	333.241627	3.372480000000002	positive	enamdisc	pluskal_enamine_5010_O19_id
AYKFDMUYZHQIKH-UHFFFAOYSA-N	AYKFDMUYZHQIKH	O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2	O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2	Z1576574851	['Z1576574851', 'N-(1-cyclopropyl-2-hydroxyethyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-7-carboxamide', 'Z1576574851', 'N-(1-cyclopropyl-2-hydroxyethyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-7-carboxamide', None]	365.137556	2.306339999999999	both	enamdisc	pluskal_enamine_5010_O19_id
BDUUBCLGVMWDIX-UHFFFAOYSA-N	BDUUBCLGVMWDIX	Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C	Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C	Z2206143038	['Z2206143038', '1-[5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine', 'Z2206143038', '1-[5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine', None]	310.179361	2.9327900000000016	positive	enamdisc	pluskal_enamine_5010_O19_id
XZCYEBBXJGMWPX-UHFFFAOYSA-N	XZCYEBBXJGMWPX	COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1	COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1	1-(2,2-dimethyloxan-4-yl)-3-[6-(methoxymethyl)pyrimidin-4-yl]urea	['1-(2,2-dimethyloxan-4-yl)-3-[6-(methoxymethyl)pyrimidin-4-yl]urea']	294.169191	1.2667799999999996	both	enamdisc	pluskal_enamine_5010_O19_id
CQQHFCULHZVPRD-UHFFFAOYSA-N	CQQHFCULHZVPRD	CNC(=O)CN1CCN(c2nnc(-c3ccccc3Cl)cc2)CC1	CNC(=O)CN1CCN(c2nnc(-c3ccccc3Cl)cc2)CC1	AKOS034103991	['AKOS034103991', 'Z2967643007', '2-{4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl}-N-methylacetamide', 'AKOS034103991', '2-{4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl}-N-methylacetamide', None]	345.135638	0.90437	positive	enamdisc	pluskal_enamine_5010_O19_id
ZDLMBXUVCRSPLM-UHFFFAOYSA-N	ZDLMBXUVCRSPLM	CCC1COCCN1C(=O)c1cc2c(cc1)n(C)cn2	CCC1COCCN1C(=O)c1cc2c(cc1)n(C)cn2	AKOS033384224	['AKOS033384224', 'Z1506063211', '5-(3-ethylmorpholine-4-carbonyl)-1-methyl-1H-1,3-benzodiazole', 'AKOS033384224', '5-(3-ethylmorpholine-4-carbonyl)-1-methyl-1H-1,3-benzodiazole', None]	273.147727	1.3411699999999998	positive	enamdisc	pluskal_enamine_5010_O19_id
GBYVDEUJVIWMGL-IBGZPJMESA-N	GBYVDEUJVIWMGL	Cc1c2cc(C(=O)N3Cc4ccccc4CC3C(N)=O)ccc2ncc1	Cc1c2cc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)ccc2ncc1	Z2066321849	['Z2066321849', '(3S)-2-(4-methylquinoline-6-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'Z2066321849', '(3S)-2-(4-methylquinoline-6-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	345.147727	1.94836	both	enamdisc	pluskal_enamine_5010_O20_id
VRRGJLJEBMCZAC-QMMMGPOBSA-N	VRRGJLJEBMCZAC	O=S(=O)(c1c(F)ccc(Br)c1)N1CCC(O)C1	O=S(=O)(c1c(F)ccc(Br)c1)N1CC[C@H](O)C1	AKOS034796631	['AKOS034796631', 'Z1496834190', '(3S)-1-(5-bromo-2-fluorobenzenesulfonyl)pyrrolidin-3-ol', 'AKOS034796631', '(3S)-1-(5-bromo-2-fluorobenzenesulfonyl)pyrrolidin-3-ol', None]	322.962705	1.23549	missing	enamdisc	pluskal_enamine_5010_O20_id
RTSYIDRZFLXWFA-UHFFFAOYSA-N	RTSYIDRZFLXWFA	Cc1ccc(S(=O)(=O)CCCN2C(=O)NC(C)(c3c(F)cc(F)cc3)C2=O)cc1	Cc1ccc(S(=O)(=O)CCCN2C(=O)NC(C)(c3c(F)cc(F)cc3)C2=O)cc1	5-(2,4-difluorophenyl)-5-methyl-3-[3-(4-methylbenzenesulfonyl)propyl]imidazolidine-2,4-dione	['5-(2,4-difluorophenyl)-5-methyl-3-[3-(4-methylbenzenesulfonyl)propyl]imidazolidine-2,4-dione']	422.111185	2.686790000000001	both	enamdisc	pluskal_enamine_5010_O20_id
ZIBHNKVWVHWKOY-UHFFFAOYSA-N	ZIBHNKVWVHWKOY	O=C(NC1CC1)c1ccc(C(=O)N2CCCN(c3nnccc3)CC2)cc1	O=C(NC1CC1)c1ccc(C(=O)N2CCCN(c3nnccc3)CC2)cc1	AKOS033396362	['AKOS033396362', 'Z1521974478', 'N-cyclopropyl-4-[4-(pyridazin-3-yl)-1,4-diazepane-1-carbonyl]benzamide', 'AKOS033396362', 'N-cyclopropyl-4-[4-(pyridazin-3-yl)-1,4-diazepane-1-carbonyl]benzamide', None]	365.185175	1.23127	both	enamdisc	pluskal_enamine_5010_O20_id
YSRDEBSOZBEEQZ-UHFFFAOYSA-N	YSRDEBSOZBEEQZ	CCc1ccccc1OCc1nnc2CCOCCn21	CCc1ccccc1OCc1nnc2CCOCCn21	AKOS033936697	['AKOS033936697', '3-[(2-ethylphenoxy)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepine', 'AKOS033936697', '3-[(2-ethylphenoxy)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]oxazepine', None]	273.147727	1.36566	positive	enamdisc	pluskal_enamine_5010_O20_id
UXGKHVHIPQGKJR-UHFFFAOYSA-N	UXGKHVHIPQGKJR	COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1	COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1	Z1865476848	['Z1865476848', '4,4-difluoro-N-[(6-methoxypyridin-3-yl)sulfonyl]cyclohexane-1-carboxamide', 'Z1865476848', '4,4-difluoro-N-[(6-methoxypyridin-3-yl)sulfonyl]cyclohexane-1-carboxamide', None]	334.079884	1.150179999999999	both	enamdisc	pluskal_enamine_5010_O20_id
KUYLXZNLLAZOEU-UHFFFAOYSA-N	KUYLXZNLLAZOEU	O=C(NC1CCCCNC1=O)c1ncc(Br)cc1	O=C(NC1CCCCNC1=O)c1ncc(Br)cc1	AKOS006167387	"['AKOS006167387' '5-bromo-N-(2-oxoazepan-3-yl)pyridine-2-carboxamide'
 'Z1065607234']"	311.026939	1.18789	positive	enamdisc	pluskal_enamine_5010_O20_id
UKMKQHXLPHOOMY-SJORKVTESA-N	UKMKQHXLPHOOMY	Cc1cc(C)c(NC(=O)C2CC2c2ccccc2C)c(C)n1	Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2C)c(C)n1	rac-(1R,2R)-2-(2-methylphenyl)-N-(2,4,6-trimethylpyridin-3-yl)cyclopropane-1-carboxamide	['rac-(1R,2R)-2-(2-methylphenyl)-N-(2,4,6-trimethylpyridin-3-yl)cyclopropane-1-carboxamide']	294.173213	3.4033200000000026	both	enamdisc	pluskal_enamine_5010_O20_id
FAWGNGHZAAVCHQ-UHFFFAOYSA-N	FAWGNGHZAAVCHQ	O=C(NCC1CCCO1)c1cc2c(ccc(Br)c2)o1	O=C(NCC1CCCO1)c1cc2c(ccc(Br)c2)o1	AKOS003023914	['AKOS003023914', 'AKOS016204645', 'Z274361406', '5-bromo-N-[(oxolan-2-yl)methyl]-1-benzofuran-2-carboxamide', 'AKOS003023914', '5-bromo-N-[(oxolan-2-yl)methyl]-1-benzofuran-2-carboxamide', None]	323.015705	2.6209700000000007	positive	enamdisc	pluskal_enamine_5010_O21_id
VPFXWOKNQGRKOK-UHFFFAOYSA-N	VPFXWOKNQGRKOK	COc1ncc(-c2noc(-c3cc4ccccc4c(=O)n3C)n2)cc1	COc1ncc(-c2noc(-c3cc4ccccc4c(=O)n3C)n2)cc1	AKOS033755634	['AKOS033755634', 'Z2068392987', '3-[3-(6-Methoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylisoquinolin-1-one', '3-[3-(6-methoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1,2-dihydroisoquinolin-1-one', 'AKOS033755634', '3-[3-(6-methoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1,2-dihydroisoquinolin-1-one', None]	334.10659	1.90812	positive	enamdisc	pluskal_enamine_5010_O21_id
DJNKZWBWMBUROU-UHFFFAOYSA-N	DJNKZWBWMBUROU	Cc1c(C(=O)Nc2ccc(-c3nc4c(cccc4F)[nH]3)cc2)cc(S(C)(=O)=O)cc1	Cc1c(C(=O)Nc2ccc(-c3nc4c(cccc4F)[nH]3)cc2)cc(S(C)(=O)=O)cc1	Z1151471079	['Z1151471079', 'N-[4-(4-fluoro-1H-1,3-benzodiazol-2-yl)phenyl]-5-methanesulfonyl-2-methylbenzamide', 'Z1151471079', 'N-[4-(4-fluoro-1H-1,3-benzodiazol-2-yl)phenyl]-5-methanesulfonyl-2-methylbenzamide', None]	423.105291	2.926740000000001	both	enamdisc	pluskal_enamine_5010_O21_id
JGJWBDWROACGMY-UHFFFAOYSA-N	JGJWBDWROACGMY	Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)N2CCOC(c3ccccc3)C2)c1	Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)N2CCOC(c3ccccc3)C2)c1	AKOS017224040	"['AKOS017224040', 'AKOS022121674', 'Z433458710', ""1',3',5'-trimethyl-5-(2-phenylmorpholine-4-carbonyl)-1H,1'H-3,4'-bipyrazole"", 'AKOS017224040', ""1',3',5'-trimethyl-5-(2-phenylmorpholine-4-carbonyl)-1H,1'H-3,4'-bipyrazole"", None]"	365.185175	2.0418799999999995	both	enamdisc	pluskal_enamine_5010_O21_id
NRWVMRHFKMFGGI-UHFFFAOYSA-N	NRWVMRHFKMFGGI	COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1	COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1	Z993496750	['Z993496750', '2-cyclohexyl-1-[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]ethan-1-one', 'Z993496750', '2-cyclohexyl-1-[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]ethan-1-one', None]	345.205242	1.827879999999999	positive	enamdisc	pluskal_enamine_5010_O21_id
UWYBTBHDXXLPDY-UHFFFAOYSA-N	UWYBTBHDXXLPDY	c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1	c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1	N-(1-cyclopropylpiperidin-4-yl)-5-phenylpyrazin-2-amine	['N-(1-cyclopropylpiperidin-4-yl)-5-phenylpyrazin-2-amine']	294.184447	2.4216700000000007	positive	enamdisc	pluskal_enamine_5010_O21_id
UJHUKAPYQHARLD-RBSFLKMASA-N	UJHUKAPYQHARLD	CC1(C)CC1C(=O)NCC1CCC(c2ccccc2)O1	CC1(C)C[C@@H]1C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1	AKOS034808509	['AKOS034808509', '(1S)-2,2-dimethyl-N-{[(2RS,5RS)-5-phenyloxolan-2-yl]methyl}cyclopropane-1-carboxamide', 'AKOS034808509', '(1S)-2,2-dimethyl-N-{[(2RS,5RS)-5-phenyloxolan-2-yl]methyl}cyclopropane-1-carboxamide', None]	273.172879	3.0142900000000017	positive	enamdisc	pluskal_enamine_5010_O21_id
ULFLCQOXQSLFPJ-UHFFFAOYSA-N	ULFLCQOXQSLFPJ	O=S(=O)(c1cc2c(ccc(F)c2)s1)N1CCCC2CC21	O=S(=O)(c1cc2c(ccc(F)c2)s1)N1CCCC2CC21	Z2069623885	['Z2069623885', '2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl]-2-azabicyclo[4.1.0]heptane', 'Z2069623885', '2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl]-2-azabicyclo[4.1.0]heptane', None]	311.044999	2.6769700000000007	missing	enamdisc	pluskal_enamine_5010_O21_id
CULIHSISQOEKGN-UHFFFAOYSA-N	CULIHSISQOEKGN	CN(C(=O)NCC1CCN(CCc2ccccc2)C1)C1CCOCC1	CN(C(=O)NCC1CCN(CCc2ccccc2)C1)C1CCOCC1	AKOS033253049	['AKOS033253049', 'Z1317381636', '1-methyl-1-(oxan-4-yl)-3-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}urea', 'AKOS033253049', '1-methyl-1-(oxan-4-yl)-3-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}urea', None]	345.241627	2.3166899999999995	positive	enamdisc	pluskal_enamine_5010_O22_id
QJAOEFAOCKIZHQ-UHFFFAOYSA-N	QJAOEFAOCKIZHQ	O=C(Nc1cn(CC2CCCO2)nc1)c1ccc(Cl)s1	O=C(Nc1cn(CC2CCCO2)nc1)c1ccc(Cl)s1	AKOS034568516	['AKOS034568516', 'Z748558888', '5-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide', '5-chloro-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}thiophene-2-carboxamide', 'AKOS034568516', '5-chloro-N-{1-[(oxolan-2-yl)methyl]-1H-pyrazol-4-yl}thiophene-2-carboxamide', None]	311.049525	2.593980000000001	both	enamdisc	pluskal_enamine_5010_O22_id
UPBXCJDLFKVEAG-UHFFFAOYSA-N	UPBXCJDLFKVEAG	CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(O)C2)o1	CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(O)C2)o1	AKOS012407591	['AKOS012407591', '5-(3-hydroxyazetidine-1-carbonyl)-N,N-dimethylfuran-2-sulfonamide', 'AKOS012407591', '5-(3-hydroxyazetidine-1-carbonyl)-N,N-dimethylfuran-2-sulfonamide', None]	274.062343	-0.8161199999999993	both	enamdisc	pluskal_enamine_5010_O22_id
ZBNOLGGSKNWXJN-UHFFFAOYSA-N	ZBNOLGGSKNWXJN	COc1cc(O)c(C(=O)N2CCN(c3nnc(C)s3)CC2)cc1	COc1cc(O)c(C(=O)N2CCN(c3nnc(C)s3)CC2)cc1	Z3054086135	['Z3054086135', '5-methoxy-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenol', 'Z3054086135', '5-methoxy-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenol', None]	334.109961	0.1082699999999998	both	enamdisc	pluskal_enamine_5010_O22_id
QAJINVYVGYXCDH-UHFFFAOYSA-N	QAJINVYVGYXCDH	CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2	CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2	AKOS031321850	['AKOS031321850', 'Z1725537017', '6-cyclopropyl-N-(2-methylpropyl)-2-oxo-N-(5,6,7,8-tetrahydroquinolin-8-yl)-1,2-dihydropyridine-4-carboxamide', 'AKOS031321850', '6-cyclopropyl-N-(2-methylpropyl)-2-oxo-N-(5,6,7,8-tetrahydroquinolin-8-yl)-1,2-dihydropyridine-4-carboxamide', None]	365.210327	4.504150000000004	positive	enamdisc	pluskal_enamine_5010_O22_id
CPWDMAQLNFMMIC-IFXJQAMLSA-N	CPWDMAQLNFMMIC	CN1C(=O)CC(CNC(=O)CCCN2C(=O)c3ccccc3C2=O)C1c1nccn1C	CN1C(=O)C[C@@H](CNC(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1nccn1C	Z2085093404	['Z2085093404', '4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[(2R,3S)-1-methyl-2-(1-methyl-1H-imidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl}butanamide', 'Z2085093404', '4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[(2R,3S)-1-methyl-2-(1-methyl-1H-imidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl}butanamide', None]	423.190654	0.9679699999999996	both	enamdisc	pluskal_enamine_5010_O22_id
QGHULULIKVLIMJ-UHFFFAOYSA-N	QGHULULIKVLIMJ	O=S(=O)(c1cccs1)N1CCC(c2nccnc2)C1	O=S(=O)(c1cccs1)N1CCC(c2nccnc2)C1	Z3475659402	['Z3475659402', '2-[1-(thiophene-2-sulfonyl)pyrrolidin-3-yl]pyrazine', 'Z3475659402', '2-[1-(thiophene-2-sulfonyl)pyrrolidin-3-yl]pyrazine', None]	295.044919	1.5535800000000002	positive	enamdisc	pluskal_enamine_5010_O22_id
QCIMVNJUEHVKFI-UHFFFAOYSA-N	QCIMVNJUEHVKFI	CN1N=C(C(=O)NC(C(=O)O)c2ccc(Cl)cc2)CCC1=O	CN1N=C(C(=O)NC(C(=O)O)c2ccc(Cl)cc2)CCC1=O	AKOS026139528	['AKOS026139528', 'Z1603610303', '2-(4-chlorophenyl)-2-[(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)formamido]acetic acid', 'AKOS026139528', '2-(4-chlorophenyl)-2-[(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)formamido]acetic acid', None]	323.067284	1.13539	negative	enamdisc	pluskal_enamine_5010_O22_id
FHZCWFGHKFONOB-UHFFFAOYSA-N	FHZCWFGHKFONOB	CNC1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1	CNC1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1	Z2446491706	['Z2446491706', '1-[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]-N-methylpiperidin-3-amine', 'Z2446491706', '1-[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]-N-methylpiperidin-3-amine', None]	323.085911	2.785870000000001	both	enamdisc	pluskal_enamine_5010_P3_id
KOYIWKWCZXXAJK-UHFFFAOYSA-N	KOYIWKWCZXXAJK	Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1	Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1	Z1081010036	['Z1081010036', 'N-{5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl}oxane-3-carboxamide', 'Z1081010036', 'N-{5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl}oxane-3-carboxamide', None]	334.115127	3.001780000000001	both	enamdisc	pluskal_enamine_5010_P3_id
IGOJPBCVBGAVFD-UHFFFAOYSA-N	IGOJPBCVBGAVFD	NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1	NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1	Z2058565754	['Z2058565754', '1-{[(2-chlorophenyl)carbamoyl]methyl}-3-hydroxypiperidine-3-carboxamide', 'Z2058565754', '1-{[(2-chlorophenyl)carbamoyl]methyl}-3-hydroxypiperidine-3-carboxamide', None]	311.103669	0.2100900000000003	both	enamdisc	pluskal_enamine_5010_P3_id
KMUNPLPRKYFNLQ-UHFFFAOYSA-N	KMUNPLPRKYFNLQ	Cc1ccccc1CNc1c(Cl)ccc(C(N)=O)c1	Cc1ccccc1CNc1c(Cl)ccc(C(N)=O)c1	4-chloro-3-{[(2-methylphenyl)methyl]amino}benzamide	['4-chloro-3-{[(2-methylphenyl)methyl]amino}benzamide']	274.087291	2.81468	both	enamdisc	pluskal_enamine_5010_P3_id
IESVNADTECTHLS-UHFFFAOYSA-N	IESVNADTECTHLS	CC1(O)CCCN(C(=O)NC2CCN(CCc3ccccc3)CC2)C1	CC1(O)CCCN(C(=O)NC2CCN(CCc3ccccc3)CC2)C1	Z1556083634	"['Z1556083634'
 '3-hydroxy-3-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]piperidine-1-carboxamide']"	345.241627	2.19519	both	enamdisc	pluskal_enamine_5010_P3_id
FEUPURMXPGNFLQ-UHFFFAOYSA-N	FEUPURMXPGNFLQ	O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1	O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1	4-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]methyl}-1-(1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid	['4-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]methyl}-1-(1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid']	425.152161	2.36287	both	enamdisc	pluskal_enamine_5010_P3_id
HHVZSALBFQOIJK-UHFFFAOYSA-N	HHVZSALBFQOIJK	COC(=O)C1CCN2C(=O)N(c3cc4c(cc3Cl)OCO4)C(=O)C2C1	COC(=O)C1CCN2C(=O)N(c3cc4c(cc3Cl)OCO4)C(=O)C2C1	Z2086869395	['Z2086869395', 'methyl 2-(6-chloro-1,3-dioxaindan-5-yl)-1,3-dioxo-octahydroimidazo[1,5-a]pyridine-7-carboxylate', 'Z2086869395', 'methyl 2-(6-chloro-1,3-dioxaindan-5-yl)-1,3-dioxo-octahydroimidazo[1,5-a]pyridine-7-carboxylate', None]	366.061864	0.4834699999999998	positive	enamdisc	pluskal_enamine_5010_P3_id
HUEYTGWFVYRJTA-UHFFFAOYSA-N	HUEYTGWFVYRJTA	Cn1cc(CN2CCC(N)C2)c(C(N)=O)n1	Cn1cc(CN2CCC(N)C2)c(C(N)=O)n1	2168995-67-1	"['2168995-67-1'
 '4-((3-Aminopyrrolidin-1-yl)methyl)-1-methyl-1H-pyrazole-3-carboxamide'
 '4-[(3-aminopyrrolidin-1-yl)methyl]-1-methyl-1H-pyrazole-3-carboxamide'
 'EN300-371429' '2247107-95-3'
 '4-[(3-Aminopyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide;dihydrochloride'
 '4-((3-Aminopyrrolidin-1-yl)methyl)-1-methyl-1H-pyrazole-3-carboxamide dihydrochloride'
 '4-[(3-aminopyrrolidin-1-yl)methyl]-1-methyl-1H-pyrazole-3-carboxamide dihydrochloride'
 'EN300-1212379' 'Z3006556419']"	223.14331	-1.0574199999999985	positive	enamdisc	pluskal_enamine_5010_P3_id
XFLVBTXXQFHQPU-UHFFFAOYSA-N	XFLVBTXXQFHQPU	Cc1cc(S(=O)(=O)N2CCCC2CCC(=O)O)c(C)cc1	Cc1cc(S(=O)(=O)N2CCCC2CCC(=O)O)c(C)cc1	AKOS033931231	['AKOS033931231', 'Z2210735140', '3-[1-(2,5-Dimethylphenyl)sulfonylpyrrolidin-2-yl]propanoic acid', '3-[1-(2,5-dimethylbenzenesulfonyl)pyrrolidin-2-yl]propanoic acid', 'AKOS033931231', '3-[1-(2,5-dimethylbenzenesulfonyl)pyrrolidin-2-yl]propanoic acid', None]	311.119129	2.1039100000000004	both	enamdisc	pluskal_enamine_5010_P4_id
VGRWBJYFRFQFTC-UHFFFAOYSA-N	VGRWBJYFRFQFTC	O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1	O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1	AKOS033925944	['AKOS033925944', 'Z1143240958', '3-[[4-(Benzenesulfonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid', '3-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}thiophene-2-carboxylic acid', 'AKOS033925944', '3-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}thiophene-2-carboxylic acid', None]	366.070799	1.7353699999999996	both	enamdisc	pluskal_enamine_5010_P4_id
FZMLULFJKDMORR-DTWKUNHWSA-N	FZMLULFJKDMORR	CCc1nsc(N2CC(OC)CC2c2nnc(C)o2)n1	CCc1nsc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)n1	Z1754413073	['Z1754413073', '2-[(2R,4S)-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole', 'Z1754413073', '2-[(2R,4S)-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole', None]	295.110296	1.21358	positive	enamdisc	pluskal_enamine_5010_P4_id
KLGNELKNHSDDPT-UHFFFAOYSA-N	KLGNELKNHSDDPT	O=C(O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)cnc1	O=C(O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)cnc1	Z2437215571	['Z2437215571', '5-[(3-benzylpyrrolidin-1-yl)sulfonyl]pyridine-3-carboxylic acid', 'Z2437215571', '5-[(3-benzylpyrrolidin-1-yl)sulfonyl]pyridine-3-carboxylic acid', None]	346.098728	1.81567	both	enamdisc	pluskal_enamine_5010_P4_id
ATDKSRRCEZVVOZ-UHFFFAOYSA-N	ATDKSRRCEZVVOZ	O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1	O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1	N-[4-(2,6-dioxopiperidin-4-yl)phenyl]azetidine-1-sulfonamide	['N-[4-(2,6-dioxopiperidin-4-yl)phenyl]azetidine-1-sulfonamide']	323.093977	0.13388	both	enamdisc	pluskal_enamine_5010_P4_id
VOCQENAGCIVZPL-UHFFFAOYSA-N	VOCQENAGCIVZPL	CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O	CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O	AKOS013030802	['AKOS013030802', '4-methyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid', 'AKOS013030802', '4-methyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid', None]	274.092912	1.82198	both	enamdisc	pluskal_enamine_5010_P4_id
HGVYYNPWJGQWKE-UHFFFAOYSA-N	HGVYYNPWJGQWKE	CC(=O)NC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1	CC(=O)NC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1	AKOS034500037	['AKOS034500037', 'Z644669526', 'N-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]acetamide', 'N-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)acetamide', 'AKOS034500037', 'N-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)acetamide', None]	334.119654	2.05577	positive	enamdisc	pluskal_enamine_5010_P4_id
SLJJLJFQGMOOKW-UHFFFAOYSA-N	SLJJLJFQGMOOKW	O=C(c1cc2c(cc1)nc[nH]2)N1CCN(c2nc(-c3ccccn3)nc3c2CCC3)CC1	O=C(c1cc2c(cc1)nc[nH]2)N1CCN(c2nc(-c3ccccn3)nc3c2CCC3)CC1	Z1513492541	['Z1513492541', '5-{4-[2-(pyridin-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl}-1H-1,3-benzodiazole', 'Z1513492541', '5-{4-[2-(pyridin-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl}-1H-1,3-benzodiazole', None]	425.196408	1.51282	both	enamdisc	pluskal_enamine_5010_P4_id
NMGBIUZVUGJAEK-UHFFFAOYSA-N	NMGBIUZVUGJAEK	COC(=O)c1cc2c(ccc(NC(=O)CCC3CCNCC3)c2)o1	COC(=O)c1cc2c(ccc(NC(=O)CCC3CCNCC3)c2)o1	methyl 5-[3-(piperidin-4-yl)propanamido]-1-benzofuran-2-carboxylate hydrochloride	['methyl 5-[3-(piperidin-4-yl)propanamido]-1-benzofuran-2-carboxylate hydrochloride']	330.157957	2.07396	both	enamdisc	pluskal_enamine_5010_P5_id
WKGHBBAGFQAAOV-LSDHHAIUSA-N	WKGHBBAGFQAAOV	Cc1nccc(NC2COCCC2NC(=O)c2ccc(Cl)cc2)n1	Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2ccc(Cl)cc2)n1	AKOS034825349	"['AKOS034825349' 'Z3054334233'
 '4-chloro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]benzamide']"	346.119654	1.94779	both	enamdisc	pluskal_enamine_5010_P5_id
LUFLVXHTCWGWJW-UHFFFAOYSA-N	LUFLVXHTCWGWJW	COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1	COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1	AKOS012895967	['AKOS012895967', 'Z1139422557', '6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-hydroxy-5-methoxyphenyl)methanone', '4-methoxy-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenol', 'AKOS012895967', '4-methoxy-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenol', None]	274.10659	-0.3859400000000004	both	enamdisc	pluskal_enamine_5010_P5_id
PJEJTPFBMXGQES-UHFFFAOYSA-N	PJEJTPFBMXGQES	Cn1c(=O)c2c(n(C)c(C(=O)Nc3ccc(CCN4CCOCC4)cc3)c2)n(C)c1=O	Cn1c(=O)c2c(n(C)c(C(=O)Nc3ccc(CCN4CCOCC4)cc3)c2)n(C)c1=O	1,3,7-trimethyl-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide	['1,3,7-trimethyl-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide']	425.206304	1.5840299999999996	both	enamdisc	pluskal_enamine_5010_P5_id
SRRVSTGNLNQLSB-UHFFFAOYSA-N	SRRVSTGNLNQLSB	O=C(Cc1c2ccccc2n[nH]1)N1CCOCC1c1ccco1	O=C(Cc1c2ccccc2n[nH]1)N1CCOCC1c1ccco1	Z1220578844	['Z1220578844', '1-[3-(furan-2-yl)morpholin-4-yl]-2-(1H-indazol-3-yl)ethan-1-one', 'Z1220578844', '1-[3-(furan-2-yl)morpholin-4-yl]-2-(1H-indazol-3-yl)ethan-1-one', None]	311.126991	1.76066	positive	enamdisc	pluskal_enamine_5010_P5_id
WHCZKXRTVDRYCQ-UHFFFAOYSA-N	WHCZKXRTVDRYCQ	CCC1(C)COCCN1S(=O)(=O)c1c2cccnc2ccc1C	CCC1(C)COCCN1S(=O)(=O)c1c2cccnc2ccc1C	Z1575681157	['Z1575681157', '5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonyl]-6-methylquinoline', 'Z1575681157', '5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonyl]-6-methylquinoline', None]	334.135114	2.14168	positive	enamdisc	pluskal_enamine_5010_P5_id
MCPAGRXXQPFPHD-UHFFFAOYSA-N	MCPAGRXXQPFPHD	CC1=NS(=O)(=O)NC(C)=C1CCC(=O)Nc1ccc(O)cc1	CC1=NS(=O)(=O)NC(C)=C1CCC(=O)Nc1ccc(O)cc1	Z1486827100	['Z1486827100', '3-(3,5-dimethyl-1,1-dioxo-2H-1lambda6,2,6-thiadiazin-4-yl)-N-(4-hydroxyphenyl)propanamide', 'Z1486827100', '3-(3,5-dimethyl-1,1-dioxo-2H-1lambda6,2,6-thiadiazin-4-yl)-N-(4-hydroxyphenyl)propanamide', None]	323.093977	0.8507799999999996	both	enamdisc	pluskal_enamine_5010_P5_id
JJOSGFJBPIEKJM-UHFFFAOYSA-N	JJOSGFJBPIEKJM	NC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2)cc1	NC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2)cc1	AKOS000184743	['AKOS000184743', 'N-(4-carbamoylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', 'AKOS000184743', 'N-(4-carbamoylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide', None]	295.132077	0.8937599999999992	both	enamdisc	pluskal_enamine_5010_P5_id
CIYRGBWDUKQMEA-UHFFFAOYSA-N	CIYRGBWDUKQMEA	Cc1ccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n[nH]2)o1	Cc1ccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n[nH]2)o1	Z2004646060	['Z2004646060', '5-(3-methanesulfonylpyrrolidine-1-carbonyl)-3-(5-methylfuran-2-yl)-1H-pyrazole', 'Z2004646060', '5-(3-methanesulfonylpyrrolidine-1-carbonyl)-3-(5-methylfuran-2-yl)-1H-pyrazole', None]	323.093977	0.7477799999999999	both	enamdisc	pluskal_enamine_5010_P6_id
UZUVEQBEWDOJLP-UHFFFAOYSA-N	UZUVEQBEWDOJLP	COC1(c2noc(C(O)c3ccccc3)n2)CCCC1	COC1(c2noc(C(O)c3ccccc3)n2)CCCC1	[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl](phenyl)methanol	['[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl](phenyl)methanol']	274.131742	2.40287	missing	enamdisc	pluskal_enamine_5010_P6_id
IBZJPHDRIGDHQX-UHFFFAOYSA-N	IBZJPHDRIGDHQX	COc1c(CC(=O)NC2CCCCC2CO)cc(Cl)cc1	COc1c(CC(=O)NC2CCCCC2CO)cc(Cl)cc1	AKOS033401618	['AKOS033401618', 'Z1529325825', '2-(5-chloro-2-methoxyphenyl)-N-[2-(hydroxymethyl)cyclohexyl]acetamide', 'AKOS033401618', '2-(5-chloro-2-methoxyphenyl)-N-[2-(hydroxymethyl)cyclohexyl]acetamide', None]	311.128821	2.0412799999999995	positive	enamdisc	pluskal_enamine_5010_P6_id
LKAQVXZJUKVZFP-MRXNPFEDSA-N	LKAQVXZJUKVZFP	CC(C)C(c1nc(-c2cnccc2)no1)N1Cc2ccccc2C1=O	CC(C)[C@H](c1nc(-c2cnccc2)no1)N1Cc2ccccc2C1=O	Z2902493875	['Z2902493875', '2-[(1R)-2-methyl-1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propyl]-2,3-dihydro-1H-isoindol-1-one', 'Z2902493875', '2-[(1R)-2-methyl-1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propyl]-2,3-dihydro-1H-isoindol-1-one', None]	334.142976	2.9405500000000018	positive	enamdisc	pluskal_enamine_5010_P6_id
MJTJWILWZLXNTI-UHFFFAOYSA-N	MJTJWILWZLXNTI	Cn1nc(-c2nc(C3CCCc4ccccc43)no2)cc1OC(F)F	Cn1nc(-c2nc(C3CCCc4ccccc43)no2)cc1OC(F)F	Z1729311864	['Z1729311864', '5-[5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole', 'Z1729311864', '5-[5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole', None]	346.124132	2.5331400000000004	positive	enamdisc	pluskal_enamine_5010_P6_id
KSLLLEFZXJEKRR-UHFFFAOYSA-N	KSLLLEFZXJEKRR	O=C(NCC1(c2cc(C(F)(F)F)cc(F)c2)CC1)Nc1noc(C2CCOCC2)c1	O=C(NCC1(c2cc(C(F)(F)F)cc(F)c2)CC1)Nc1noc(C2CCOCC2)c1	Z1971302278	['Z1971302278', '3-({1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl}methyl)-1-[5-(oxan-4-yl)-1,2-oxazol-3-yl]urea', 'Z1971302278', '3-({1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl}methyl)-1-[5-(oxan-4-yl)-1,2-oxazol-3-yl]urea', None]	427.151904	4.035060000000002	both	enamdisc	pluskal_enamine_5010_P6_id
DNAJSEFETDAKLP-UHFFFAOYSA-N	DNAJSEFETDAKLP	Cc1c(F)ccc(-c2noc(C(C)Nc3cc4c(cc3)NC(=O)CC4)n2)c1	Cc1c(F)ccc(-c2noc(C(C)Nc3cc4c(cc3)NC(=O)CC4)n2)c1	Z742025540	['Z742025540', '6-({1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)-1,2,3,4-tetrahydroquinolin-2-one', 'Z742025540', '6-({1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)-1,2,3,4-tetrahydroquinolin-2-one', None]	366.149204	2.9365500000000004	positive	enamdisc	pluskal_enamine_5010_P6_id
CCTWPDVAWODWMQ-UHFFFAOYSA-N	CCTWPDVAWODWMQ	NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1	NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1	Z412149278	['Z412149278', 'N-(4-carbamoylphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z412149278', 'N-(4-carbamoylphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	295.132077	1.83096	both	enamdisc	pluskal_enamine_5010_P6_id
DJUSAZZUDKZUKV-UHFFFAOYSA-N	DJUSAZZUDKZUKV	Cc1ccc(C(CN2CCOCC2)NC(=O)C(=O)NCCc2c(C)nc(C)s2)cc1	Cc1ccc(C(CN2CCOCC2)NC(=O)C(=O)NCCc2c(C)nc(C)s2)cc1	Z2031642636	"['Z2031642636', ""N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N'-[1-(4-methylphenyl)-2-(morpholin-4-yl)ethyl]ethanediamide"", 'Z2031642636', ""N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N'-[1-(4-methylphenyl)-2-(morpholin-4-yl)ethyl]ethanediamide"", None]"	430.203862	1.64321	both	enamdisc	pluskal_enamine_5010_P7_id
GAMZDFUOIICHMI-UHFFFAOYSA-N	GAMZDFUOIICHMI	Cn1[nH]c(=O)c2c1CN(C(=O)COc1cc(F)cc(F)c1)CC2	Cn1[nH]c(=O)c2c1CN(C(=O)COc1cc(F)cc(F)c1)CC2	Z2915458030	['Z2915458030', '2-(3,5-difluorophenoxy)-1-{3-hydroxy-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}ethan-1-one', 'Z2915458030', '2-(3,5-difluorophenoxy)-1-{3-hydroxy-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}ethan-1-one', None]	323.108148	1.2833599999999996	positive	enamdisc	pluskal_enamine_5010_P7_id
OGBHLGXFWAQUBL-UHFFFAOYSA-N	OGBHLGXFWAQUBL	Cc1cc(-c2nc(C3CCCCC3)no2)nn1C(C)C	Cc1cc(-c2nc(C3CCCCC3)no2)nn1C(C)C	3-cyclohexyl-5-[5-methyl-1-(propan-2-yl)-1H-pyrazol-3-yl]-1,2,4-oxadiazole	['3-cyclohexyl-5-[5-methyl-1-(propan-2-yl)-1H-pyrazol-3-yl]-1,2,4-oxadiazole']	274.179361	3.3806800000000017	positive	enamdisc	pluskal_enamine_5010_P7_id
QLPHGWSAULCYGP-KGLIPLIRSA-N	QLPHGWSAULCYGP	CN1C(=O)NC2CN(CCc3cc(F)c(F)cc3)CCC21	CN1C(=O)N[C@@H]2CN(CCc3cc(F)c(F)cc3)CC[C@@H]21	AKOS034806917	['AKOS034806917', 'Z2056064330', '(3aR,7aS)-5-[2-(3,4-difluorophenyl)ethyl]-1-methyl-octahydro-1H-imidazo[4,5-c]pyridin-2-one', 'AKOS034806917', '(3aR,7aS)-5-[2-(3,4-difluorophenyl)ethyl]-1-methyl-octahydro-1H-imidazo[4,5-c]pyridin-2-one', None]	295.149619	1.55049	positive	enamdisc	pluskal_enamine_5010_P7_id
QIYQSPYKIUHBLF-UHFFFAOYSA-N	QIYQSPYKIUHBLF	CC(=O)N1C=Cc2ccccc2C1CC(=O)NC(C)c1ccccc1	CC(=O)N1C=Cc2ccccc2C1CC(=O)NC(C)c1ccccc1	Z108605456	['Z108605456', '2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-phenylethyl)acetamide', '2-(2-acetyl-1,2-dihydroisoquinolin-1-yl)-N-(1-phenylethyl)acetamide', 'Z108605456', '2-(2-acetyl-1,2-dihydroisoquinolin-1-yl)-N-(1-phenylethyl)acetamide', None]	334.168128	3.663870000000002	both	enamdisc	pluskal_enamine_5010_P7_id
GPPXJFVLJWUMEF-UHFFFAOYSA-N	GPPXJFVLJWUMEF	CN(C)C(=O)Cc1ccc(Nc2c3oc4ccccc4c3ncn2)cc1	CN(C)C(=O)Cc1ccc(Nc2c3oc4ccccc4c3ncn2)cc1	Z645702236	['Z645702236', 'N,N-dimethyl-2-[4-({8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}amino)phenyl]acetamide', 'Z645702236', 'N,N-dimethyl-2-[4-({8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}amino)phenyl]acetamide', None]	346.142976	2.0775300000000003	both	enamdisc	pluskal_enamine_5010_P7_id
NDAHMSFENNOMIA-UHFFFAOYSA-N	NDAHMSFENNOMIA	O=C(NCc1ccccc1-n1cccn1)C1CCCN(CC(F)(F)F)C1	O=C(NCc1ccccc1-n1cccn1)C1CCCN(CC(F)(F)F)C1	AKOS034670578	['AKOS034670578', 'Z900006854', 'N-[(2-pyrazol-1-ylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide', 'N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide', 'AKOS034670578', 'N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide', None]	366.166746	2.518080000000001	both	enamdisc	pluskal_enamine_5010_P7_id
JHUXBEBLBQDKPK-UHFFFAOYSA-N	JHUXBEBLBQDKPK	COc1ccc(Cc2noc(C3CCc4ncnn4C3)n2)cc1	COc1ccc(Cc2noc(C3CCc4ncnn4C3)n2)cc1	3-[(4-methoxyphenyl)methyl]-5-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-1,2,4-oxadiazole	['3-[(4-methoxyphenyl)methyl]-5-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-1,2,4-oxadiazole']	311.138225	1.30925	positive	enamdisc	pluskal_enamine_5010_P7_id
BVPCDYGBOBEWPF-UHFFFAOYSA-N	BVPCDYGBOBEWPF	Cc1nc(N2CCC(C(=O)N3CCCC3)CC2)ncc1	Cc1nc(N2CCC(C(=O)N3CCCC3)CC2)ncc1	AKOS025158524	['AKOS025158524', 'Z1232625909', '[1-(4-methyl-2-pyrimidinyl)-4-piperidyl](1-pyrrolidinyl)methanone', '[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone', '4-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine', 'AKOS025158524', '4-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine', None]	274.179361	1.1884999999999994	positive	enamdisc	pluskal_enamine_5010_P8_id
SXQCZZPCJDRNSE-UHFFFAOYSA-N	SXQCZZPCJDRNSE	CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1	CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1	AKOS033925817	['AKOS033925817', 'Z2482109548', '3-{3-[(2-fluorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2,2-dimethyl-3-oxopropanoic acid', 'AKOS033925817', '3-{3-[(2-fluorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2,2-dimethyl-3-oxopropanoic acid', None]	346.144119	1.2968699999999995	both	enamdisc	pluskal_enamine_5010_P8_id
QTDHAZMJMNEWAU-UHFFFAOYSA-N	QTDHAZMJMNEWAU	COc1c(CNC(=O)NCC2CCCN2C)ccc(Cl)c1	COc1c(CNC(=O)NCC2CCCN2C)ccc(Cl)c1	AKOS033116502	['AKOS033116502', 'Z1153462313', '1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea', 'AKOS033116502', '1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea', None]	311.140055	1.72488	positive	enamdisc	pluskal_enamine_5010_P8_id
GIGJKKMVBYEHHH-UHFFFAOYSA-N	GIGJKKMVBYEHHH	N#Cc1ccc(OCCNC2CC3(CCC3)Oc3ccccc32)cc1	N#Cc1ccc(OCCNC2CC3(CCC3)Oc3ccccc32)cc1	Z1582843147	"['Z1582843147', ""4-[2-({3,4-dihydrospiro[1-benzopyran-2,1'-cyclobutan]-4-yl}amino)ethoxy]benzonitrile"", 'Z1582843147', ""4-[2-({3,4-dihydrospiro[1-benzopyran-2,1'-cyclobutan]-4-yl}amino)ethoxy]benzonitrile"", None]"	334.168128	2.938940000000001	positive	enamdisc	pluskal_enamine_5010_P8_id
SSKXNRFTTJSBQJ-UHFFFAOYSA-N	SSKXNRFTTJSBQJ	O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1	O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1	Z806563998	['Z806563998', '3,3,3-trifluoro-N-(3-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}phenyl)propanamide', 'Z806563998', '3,3,3-trifluoro-N-(3-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-yl}phenyl)propanamide', None]	323.124547	2.9619600000000013	both	enamdisc	pluskal_enamine_5010_P8_id
CYGXYOZLUGSFIF-UHFFFAOYSA-N	CYGXYOZLUGSFIF	CC(=O)N1CCCN(c2c(NC(=O)NC(C)(C)CO)cc(F)cc2)CC1	CC(=O)N1CCCN(c2c(NC(=O)NC(C)(C)CO)cc(F)cc2)CC1	AKOS033673708	"['AKOS033673708' 'Z1931172034'
 '1-[2-(4-Acetyl-1,4-diazepan-1-yl)-5-fluorophenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea']"	366.206719	1.0154799999999995	both	enamdisc	pluskal_enamine_5010_P8_id
KLDHHGSOCVZZNG-UHFFFAOYSA-N	KLDHHGSOCVZZNG	O=C(c1cc(=O)[nH]c2c1cc(Cl)cc2)N1CCN(S(=O)(=O)c2ccccc2)CC1	O=C(c1cc(=O)[nH]c2c1cc(Cl)cc2)N1CCN(S(=O)(=O)c2ccccc2)CC1	Z1171323384	['Z1171323384', '4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-6-chloro-1,2-dihydroquinolin-2-one', 'Z1171323384', '4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-6-chloro-1,2-dihydroquinolin-2-one', None]	431.070655	2.636950000000001	both	enamdisc	pluskal_enamine_5010_P8_id
WPMQAIPRZJOIJU-UHFFFAOYSA-N	WPMQAIPRZJOIJU	CCCc1c([N+](=O)[O-])c(C(=O)N2CC(CN)CC2C)n[nH]1	CCCc1c([N+](=O)[O-])c(C(=O)N2CC(CN)CC2C)n[nH]1	1-[5-methyl-1-(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanamine	['1-[5-methyl-1-(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanamine']	295.16444	0.58967	both	enamdisc	pluskal_enamine_5010_P8_id
LTAPVZWPDSETKE-UHFFFAOYSA-N	LTAPVZWPDSETKE	NC(CNC(=O)COc1ccc(Cl)c2ccccc12)C1CC1	NC(CNC(=O)COc1ccc(Cl)c2ccccc12)C1CC1	N-(2-amino-2-cyclopropylethyl)-2-[(4-chloronaphthalen-1-yl)oxy]acetamide; trifluoroacetic acid	['N-(2-amino-2-cyclopropylethyl)-2-[(4-chloronaphthalen-1-yl)oxy]acetamide; trifluoroacetic acid']	318.113506	1.8346700000000005	positive	enamdisc	pluskal_enamine_5010_P9_id
XOPITSLIGYJLAP-UHFFFAOYSA-N	XOPITSLIGYJLAP	CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C	CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C	CHEMBL4939142	['CHEMBL4939142', 'AKOS033428650', 'Z1560717067', '4-[1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,2,3,6-tetrahydropyridin-4-yl]benzonitrile', 'CHEMBL4939142', '4-[1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,2,3,6-tetrahydropyridin-4-yl]benzonitrile', None]	334.179361	3.047470000000001	positive	enamdisc	pluskal_enamine_5010_P9_id
JICFYZFHQWLZHB-UHFFFAOYSA-N	JICFYZFHQWLZHB	CC(C1CC1)N(C)S(=O)(=O)c1cc2c(cc1)scn2	CC(C1CC1)N(C)S(=O)(=O)c1cc2c(cc1)scn2	AKOS034123752	['AKOS034123752', 'Z3016330791', 'N-(1-cyclopropylethyl)-N-methyl-1,3-benzothiazole-5-sulfonamide', 'AKOS034123752', 'N-(1-cyclopropylethyl)-N-methyl-1,3-benzothiazole-5-sulfonamide', None]	296.06532	2.17887	missing	enamdisc	pluskal_enamine_5010_P9_id
KGFCJCLMUGQYNO-UHFFFAOYSA-N	KGFCJCLMUGQYNO	O=C(c1nccc(OCC(F)F)c1)N1CCC(Cc2ccccc2)C1	O=C(c1nccc(OCC(F)F)c1)N1CCC(Cc2ccccc2)C1	AKOS033468261	['AKOS033468261', 'Z1615095082', '2-(3-benzylpyrrolidine-1-carbonyl)-4-(2,2-difluoroethoxy)pyridine', 'AKOS033468261', '2-(3-benzylpyrrolidine-1-carbonyl)-4-(2,2-difluoroethoxy)pyridine', None]	346.149284	2.8584700000000014	positive	enamdisc	pluskal_enamine_5010_P9_id
NCDSYHIZOQDWPZ-UHFFFAOYSA-N	NCDSYHIZOQDWPZ	NC(=O)C1(O)CCN(C(=O)c2c(C3CCCC3)ncs2)CC1	NC(=O)C1(O)CCN(C(=O)c2c(C3CCCC3)ncs2)CC1	Z2027265764	['Z2027265764', '1-(4-cyclopentyl-1,3-thiazole-5-carbonyl)-4-hydroxypiperidine-4-carboxamide', 'Z2027265764', '1-(4-cyclopentyl-1,3-thiazole-5-carbonyl)-4-hydroxypiperidine-4-carboxamide', None]	323.130363	1.1436799999999994	both	enamdisc	pluskal_enamine_5010_P9_id
CADBQZVCSROODR-SSDOTTSWSA-N	CADBQZVCSROODR	COc1ccccc1S(=O)(=O)NC(CO)C(=O)O	COc1ccccc1S(=O)(=O)N[C@H](CO)C(=O)O	SCHEMBL4621521	['SCHEMBL4621521', 'AKOS019319163', 'Z1430998824', '(2R)-3-hydroxy-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid', '(2R)-3-hydroxy-2-(2-methoxybenzenesulfonamido)propanoic acid', 'SCHEMBL4621521', '(2R)-3-hydroxy-2-(2-methoxybenzenesulfonamido)propanoic acid', None]	275.046358	-1.1514199999999997	negative	enamdisc	pluskal_enamine_5010_P9_id
OKJCLSPKQJVQMU-UHFFFAOYSA-N	OKJCLSPKQJVQMU	O=C(CCc1nc2ccccc2cc1)NCC(=O)Nc1ccc(Cl)cc1	O=C(CCc1nc2ccccc2cc1)NCC(=O)Nc1ccc(Cl)cc1	N-{[(4-chlorophenyl)carbamoyl]methyl}-3-(quinolin-2-yl)propanamide	['N-{[(4-chlorophenyl)carbamoyl]methyl}-3-(quinolin-2-yl)propanamide']	367.108754	2.7119600000000004	both	enamdisc	pluskal_enamine_5010_P9_id
MBGBXLVBTOLRJY-UHFFFAOYSA-N	MBGBXLVBTOLRJY	CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1	CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1	Z997465618	['Z997465618', '4-methyl-N-[1-(methylcarbamoyl)cyclopentyl]quinoline-2-carboxamide', 'Z997465618', '4-methyl-N-[1-(methylcarbamoyl)cyclopentyl]quinoline-2-carboxamide', None]	311.163377	1.79398	positive	enamdisc	pluskal_enamine_5010_P9_id
PQYNVWKMGMJXLH-HBNTYKKESA-N	PQYNVWKMGMJXLH	Cc1noc(C2CC(O)C(CNc3nccnc3)C2)n1	Cc1noc([C@H]2C[C@H](CNc3nccnc3)[C@H](O)C2)n1	(1R,2R,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{[(pyrazin-2-yl)amino]methyl}cyclopentan-1-ol	['(1R,2R,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{[(pyrazin-2-yl)amino]methyl}cyclopentan-1-ol']	275.138225	0.6445899999999998	both	enamdisc	pluskal_enamine_5010_P10_id
BIADBWGBCSCTQQ-UHFFFAOYSA-N	BIADBWGBCSCTQQ	Cn1cnc(-c2cc(NC(=O)c3ccc(F)cc3)ccc2)n1	Cn1cnc(-c2cc(NC(=O)c3ccc(F)cc3)ccc2)n1	Z1648039933	['Z1648039933', '4-fluoro-N-[3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide', 'Z1648039933', '4-fluoro-N-[3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide', None]	296.107339	2.05816	both	enamdisc	pluskal_enamine_5010_P10_id
CPIMNNQHHOHCLQ-UHFFFAOYSA-N	CPIMNNQHHOHCLQ	O=C(CCc1nc(-c2ncccn2)no1)N1CCCC1c1cc(F)ccc1	O=C(CCc1nc(-c2ncccn2)no1)N1CCCC1c1cc(F)ccc1	AKOS033025849	['AKOS033025849', 'Z1081626168', '1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', 'AKOS033025849', '1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one', None]	367.144453	2.4725600000000005	positive	enamdisc	pluskal_enamine_5010_P10_id
CABNQVUTDQRVIK-UHFFFAOYSA-N	CABNQVUTDQRVIK	COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)c1nc2ccccc2c(C)c1	COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)c1nc2ccccc2c(C)c1	Z454920454	['Z454920454', 'methyl 2-[6,7-dimethoxy-2-(4-methylquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate', 'Z454920454', 'methyl 2-[6,7-dimethoxy-2-(4-methylquinoline-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate', None]	434.184172	2.29104	positive	enamdisc	pluskal_enamine_5010_P10_id
IOPBDHCZYVAEGT-UHFFFAOYSA-N	IOPBDHCZYVAEGT	COC1CCN(c2nnc(C(C)Oc3ccccc3F)n2C)CC1	COC1CCN(c2nnc(C(C)Oc3ccccc3F)n2C)CC1	AKOS033729509	['AKOS033729509', 'Z2007775281', '1-[5-[1-(2-Fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]-4-methoxypiperidine', '1-{5-[1-(2-fluorophenoxy)ethyl]-4-methyl-4H-1,2,4-triazol-3-yl}-4-methoxypiperidine', 'AKOS033729509', '1-{5-[1-(2-fluorophenoxy)ethyl]-4-methyl-4H-1,2,4-triazol-3-yl}-4-methoxypiperidine', None]	334.180504	1.81167	positive	enamdisc	pluskal_enamine_5010_P10_id
YXVSROXVYFRVTI-UHFFFAOYSA-N	YXVSROXVYFRVTI	CCC(CNS(=O)(=O)N1CCN(C)CC1)c1ccccc1	CCC(CNS(=O)(=O)N1CCN(C)CC1)c1ccccc1	Z3402833361	['Z3402833361' '4-methyl-N-(2-phenylbutyl)piperazine-1-sulfonamide']	311.166748	1.2072900000000006	positive	enamdisc	pluskal_enamine_5010_P10_id
STWGYLGJKXOVGS-UHFFFAOYSA-N	STWGYLGJKXOVGS	Cc1nnnn1-c1cc(F)c(C(=O)N2CCCC2C(=O)N(C)C)cc1	Cc1nnnn1-c1cc(F)c(C(=O)N2CCCC2C(=O)N(C)C)cc1	AKOS033830902	['AKOS033830902', 'Z2254374887', '1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-N,N-dimethylpyrrolidine-2-carboxamide', '1-[2-fluoro-4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-N,N-dimethylpyrrolidine-2-carboxamide', 'AKOS033830902', '1-[2-fluoro-4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-N,N-dimethylpyrrolidine-2-carboxamide', None]	346.155352	0.5031899999999998	both	enamdisc	pluskal_enamine_5010_P10_id
YZOGFRNARBCCAR-UHFFFAOYSA-N	YZOGFRNARBCCAR	CC(=O)N1CCc2c1ccc(S(=O)(=O)N1CCCNCC1)c2	CC(=O)N1CCc2c1ccc(S(=O)(=O)N1CCCNCC1)c2	Z400198002	['Z400198002', '1-[5-(1,4-diazepane-1-sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one', 'Z400198002', '1-[5-(1,4-diazepane-1-sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one', None]	323.130363	0.0362700000000011	positive	enamdisc	pluskal_enamine_5010_P10_id
LBKRBWUIWDNCQI-UHFFFAOYSA-N	LBKRBWUIWDNCQI	COc1c(NC(=O)C(=O)NCC(O)C2CCCCC2)cc(C)cc1	COc1c(NC(=O)C(=O)NCC(O)C2CCCCC2)cc(C)cc1	1351648-98-0	"['1351648-98-0'
 ""N'-(2-cyclohexyl-2-hydroxyethyl)-N-(2-methoxy-5-methylphenyl)ethanediamide""
 'N1-(2-cyclohexyl-2-hydroxyethyl)-N2-(2-methoxy-5-methylphenyl)oxalamide'
 'AKOS024524382' 'VU0525463-1' 'F5857-5230' 'Z1089368180'
 ""N-(2-cyclohexyl-2-hydroxyethyl)-N'-(2-methoxy-5-methylphenyl)oxamide""]"	334.189257	1.1017899999999994	positive	enamdisc	pluskal_enamine_5010_P11_id
AKTXACYTAKUZSA-UHFFFAOYSA-N	AKTXACYTAKUZSA	Cn1cnc(-c2cc(NC(=O)C3CCCN(CC(F)(F)F)C3)ccc2)n1	Cn1cnc(-c2cc(NC(=O)C3CCCN(CC(F)(F)F)C3)ccc2)n1	AKOS033499983	['AKOS033499983', 'Z1648039778', 'N-[3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide', 'AKOS033499983', 'N-[3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide', None]	367.161995	1.93427	positive	enamdisc	pluskal_enamine_5010_P11_id
MQJOOMVGAODJNE-MRVPVSSYSA-N	MQJOOMVGAODJNE	CC1CNCCN1C(=O)Cn1cnc2c(N)ncnc21	C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21	Z2465267481	['Z2465267481', '2-(6-amino-9H-purin-9-yl)-1-[(2R)-2-methylpiperazin-1-yl]ethan-1-one', 'Z2465267481', '2-(6-amino-9H-purin-9-yl)-1-[(2R)-2-methylpiperazin-1-yl]ethan-1-one', None]	275.149458	-1.580229999999997	positive	enamdisc	pluskal_enamine_5010_P11_id
JUIALVAKTNXOFY-UHFFFAOYSA-N	JUIALVAKTNXOFY	CCn1ccnc1CNc1ncc(-c2ccc(OC)cc2)n1C	CCn1ccnc1CNc1ncc(-c2ccc(OC)cc2)n1C	Z2285530162	['Z2285530162', 'N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine', 'Z2285530162', 'N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine', None]	311.17461	1.6464499999999995	positive	enamdisc	pluskal_enamine_5010_P11_id
XLGCYKZWZONLJQ-UHFFFAOYSA-N	XLGCYKZWZONLJQ	Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)cc2)no1	Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)cc2)no1	Z1118904974	['Z1118904974', 'N-{4-[cyclopropyl(methyl)sulfamoyl]phenyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide', 'Z1118904974', 'N-{4-[cyclopropyl(methyl)sulfamoyl]phenyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide', None]	442.131091	1.8770599999999995	both	enamdisc	pluskal_enamine_5010_P11_id
LKYRIKFERWUORL-UHFFFAOYSA-N	LKYRIKFERWUORL	O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F	O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F	Z2002418179	['Z2002418179', 'N-cyclohexylmethanesulfonyl-2-(difluoromethyl)cyclopentane-1-carboxamide', 'Z2002418179', 'N-cyclohexylmethanesulfonyl-2-(difluoromethyl)cyclopentane-1-carboxamide', None]	323.136671	2.6941000000000006	both	enamdisc	pluskal_enamine_5010_P11_id
OYYIDSASRNIMDJ-UHFFFAOYSA-N	OYYIDSASRNIMDJ	O=C(CN1CCOCC1)N1CCC(n2ccc(C(F)(F)F)n2)CC1	O=C(CN1CCOCC1)N1CCC(n2ccc(C(F)(F)F)n2)CC1	AKOS033472666	['AKOS033472666', 'Z1620155517', '2-(morpholin-4-yl)-1-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidin-1-yl}ethan-1-one', 'AKOS033472666', '2-(morpholin-4-yl)-1-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidin-1-yl}ethan-1-one', None]	346.161661	1.3428900000000004	positive	enamdisc	pluskal_enamine_5010_P11_id
MTGFUVBIXPYLEZ-HEVMSJOKSA-N	MTGFUVBIXPYLEZ	CC(C(=O)N1CC(N)C(c2ccccc2)C1)S(C)(=O)=O	CC(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)S(C)(=O)=O	Z2429436617	['Z2429436617', '1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methanesulfonylpropan-1-one', 'Z2429436617', '1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methanesulfonylpropan-1-one', None]	296.119463	0.3180899999999997	positive	enamdisc	pluskal_enamine_5010_P11_id
ZJOWPJNXMCAZOW-UHFFFAOYSA-N	ZJOWPJNXMCAZOW	CC(NC(=O)C1CCc2ccccc2C1)C(C)C(=O)O	CC(NC(=O)C1CCc2ccccc2C1)C(C)C(=O)O	AKOS033925784	['AKOS033925784', 'Z1898733759', '2-methyl-3-[(1,2,3,4-tetrahydronaphthalen-2-yl)formamido]butanoic acid', 'AKOS033925784', '2-methyl-3-[(1,2,3,4-tetrahydronaphthalen-2-yl)formamido]butanoic acid', None]	275.152144	1.9074800000000005	both	enamdisc	pluskal_enamine_5010_P12_id
WSHWMTMKWJFDAQ-UHFFFAOYSA-N	WSHWMTMKWJFDAQ	CC1(NC(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CCOC1	CC1(NC(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CCOC1	Z1518517653	"['Z1518517653'
 '4,5-dichloro-N-(3-methyloxolan-3-yl)-1H-indole-2-carboxamide']"	312.043233	2.900370000000001	negative	enamdisc	pluskal_enamine_5010_P12_id
YTWLJPMOLXWHPC-UHFFFAOYSA-N	YTWLJPMOLXWHPC	Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1	Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1	Z2110450953	['Z2110450953', 'N-[3-(furan-2-yl)-1-methyl-1H-pyrazol-5-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', 'Z2110450953', 'N-[3-(furan-2-yl)-1-methyl-1H-pyrazol-5-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide', None]	346.164105	1.3327699999999998	both	enamdisc	pluskal_enamine_5010_P12_id
YKCGTJCAKFRTHM-UHFFFAOYSA-N	YKCGTJCAKFRTHM	CC(C)CN1CC(C(=O)N2CCC(Cc3nocn3)CC2)CC1=O	CC(C)CN1CC(C(=O)N2CCC(Cc3nocn3)CC2)CC1=O	AKOS034083647	['AKOS034083647', 'Z2936894825', '1-(2-Methylpropyl)-4-[4-(1,2,4-oxadiazol-3-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one', '1-(2-methylpropyl)-4-{4-[(1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one', 'AKOS034083647', '1-(2-methylpropyl)-4-{4-[(1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one', None]	334.200491	1.3004899999999993	positive	enamdisc	pluskal_enamine_5010_P12_id
RLTQZFDGNMCJRG-UHFFFAOYSA-N	RLTQZFDGNMCJRG	COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1	COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1	2-{1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,7-diazaspiro[4.4]nonane; trifluoroacetic acid	['2-{1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,7-diazaspiro[4.4]nonane; trifluoroacetic acid']	328.189926	1.5944599999999995	positive	enamdisc	pluskal_enamine_5010_P12_id
FUWOXBOPUVEAOA-UHFFFAOYSA-N	FUWOXBOPUVEAOA	CCC(C(=O)NC1CCN(C)C1c1ccc(Cl)cc1)N(C)C	CCC(C(=O)NC1CCN(C)C1c1ccc(Cl)cc1)N(C)C	AKOS033407395	['AKOS033407395', 'Z1535739025', 'N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-(dimethylamino)butanamide', 'AKOS033407395', 'N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-(dimethylamino)butanamide', None]	323.17644	2.4868900000000007	positive	enamdisc	pluskal_enamine_5010_P12_id
ULEZJXWEQRHSLI-UHFFFAOYSA-N	ULEZJXWEQRHSLI	CC(NC(=O)c1noc(C2CC2)c1)c1nc2ccccc2[nH]1	CC(NC(=O)c1noc(C2CC2)c1)c1nc2ccccc2[nH]1	Z289462362	['Z289462362', 'N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide', 'Z289462362', 'N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide', None]	296.127326	2.32675	both	enamdisc	pluskal_enamine_5010_P12_id
IARCDOKFLFVZOV-UHFFFAOYSA-N	IARCDOKFLFVZOV	CCNC(=O)c1cccc(CNC(=O)c2cc3c(nc2)N(C)CC(=O)N3)c1	CCNC(=O)c1cccc(CNC(=O)c2cc3c(nc2)N(C)CC(=O)N3)c1	Z2699623585	['Z2699623585', 'N-{[3-(ethylcarbamoyl)phenyl]methyl}-4-methyl-2-oxo-1H,2H,3H,4H-pyrido[2,3-b]pyrazine-7-carboxamide', 'Z2699623585', 'N-{[3-(ethylcarbamoyl)phenyl]methyl}-4-methyl-2-oxo-1H,2H,3H,4H-pyrido[2,3-b]pyrazine-7-carboxamide', None]	367.16444	0.2242500000000012	missing	enamdisc	pluskal_enamine_5010_P12_id
SABCQFSXMJQCAG-JSGCOSHPSA-N	SABCQFSXMJQCAG	CCN1C(=O)CC(C(=O)N2CCOC(C)(C)C2)C1c1nccn1C	CCN1C(=O)C[C@H](C(=O)N2CCOC(C)(C)C2)[C@H]1c1nccn1C	Z3040421303	['Z3040421303', '(4S,5S)-4-(2,2-dimethylmorpholine-4-carbonyl)-1-ethyl-5-(1-methyl-1H-imidazol-2-yl)pyrrolidin-2-one', 'Z3040421303', '(4S,5S)-4-(2,2-dimethylmorpholine-4-carbonyl)-1-ethyl-5-(1-methyl-1H-imidazol-2-yl)pyrrolidin-2-one', None]	334.200491	0.9122899999999996	positive	enamdisc	pluskal_enamine_5010_P13_id
HJNXUFAXEDMAAX-UHFFFAOYSA-N	HJNXUFAXEDMAAX	NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1	NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1	AKOS032976537	['AKOS032976537', 'Z1006427784', '2-(carbamoylamino)-N-({hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl}methyl)-3-phenylpropanamide', 'AKOS032976537', '2-(carbamoylamino)-N-({hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl}methyl)-3-phenylpropanamide', None]	346.200491	0.1906899999999998	both	enamdisc	pluskal_enamine_5010_P13_id
NLDGYAWLRBRFCV-UHFFFAOYSA-N	NLDGYAWLRBRFCV	Cc1cc(-n2ncc(NC(C)c3nn(C)c(C)c3)c2C)c(C)cc1	Cc1cc(-n2ncc(NC(C)c3nn(C)c(C)c3)c2C)c(C)cc1	Z2003004834	['Z2003004834', 'N-[1-(1,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-amine', 'Z2003004834', 'N-[1-(1,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-amine', None]	323.210996	3.168410000000001	positive	enamdisc	pluskal_enamine_5010_P13_id
ZYCUNUXHMOXNMP-UHFFFAOYSA-N	ZYCUNUXHMOXNMP	Cc1c(C(=O)NCC(=O)NC2CCCCC2)cccn1	Cc1c(C(=O)NCC(=O)NC2CCCCC2)cccn1	Z1155100127	['Z1155100127', 'N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylpyridine-3-carboxamide', 'N-cyclohexyl-2-[(2-methylpyridin-3-yl)formamido]acetamide', 'Z1155100127', 'N-cyclohexyl-2-[(2-methylpyridin-3-yl)formamido]acetamide', None]	275.163377	1.4592999999999992	both	enamdisc	pluskal_enamine_5010_P13_id
VKCPOQDCPURGDC-UHFFFAOYSA-N	VKCPOQDCPURGDC	O=C(c1c(C(F)F)scc1)N1CCCC(n2cncn2)C1	O=C(c1c(C(F)F)scc1)N1CCCC(n2cncn2)C1	AKOS034090201	['AKOS034090201', '1-[2-(difluoromethyl)thiophene-3-carbonyl]-3-(1H-1,2,4-triazol-1-yl)piperidine', 'AKOS034090201', '1-[2-(difluoromethyl)thiophene-3-carbonyl]-3-(1H-1,2,4-triazol-1-yl)piperidine', None]	312.085639	2.64508	positive	enamdisc	pluskal_enamine_5010_P13_id
UXBRVYRBMCLIQY-UHFFFAOYSA-N	UXBRVYRBMCLIQY	CCc1cc(C(=O)NCc2c(-n3ccnc3)nccc2)n[nH]1	CCc1cc(C(=O)NCc2c(-n3ccnc3)nccc2)n[nH]1	AKOS034252095	['AKOS034252095', 'Z370702248', '5-ethyl-N-[(2-imidazol-1-ylpyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide', '3-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide', 'AKOS034252095', '3-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide', None]	296.138559	1.1286599999999998	both	enamdisc	pluskal_enamine_5010_P13_id
BVVXTLNSVDINJO-UHFFFAOYSA-N	BVVXTLNSVDINJO	Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC2(CCOCC2)C1C1CC1	Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC2(CCOCC2)C1C1CC1	1-cyclopropyl-2-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]sulfonyl}-7-oxa-2-azaspiro[3.5]nonane	['1-cyclopropyl-2-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]sulfonyl}-7-oxa-2-azaspiro[3.5]nonane']	367.192963	2.443110000000001	positive	enamdisc	pluskal_enamine_5010_P13_id
MUXMIBBFQOCJEN-UHFFFAOYSA-N	MUXMIBBFQOCJEN	CC1CN(C(=O)C2(c3c(F)cc(F)cc3)CCOCC2)CCN1c1nccn2cnnc12	CC1CN(C(=O)C2(c3c(F)cc(F)cc3)CCOCC2)CCN1c1nccn2cnnc12	Z1533847741	['Z1533847741', '4-[4-(2,4-difluorophenyl)oxane-4-carbonyl]-2-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine', 'Z1533847741', '4-[4-(2,4-difluorophenyl)oxane-4-carbonyl]-2-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine', None]	442.19288	1.5384700000000002	positive	enamdisc	pluskal_enamine_5010_P13_id
XDGVTGJKRZFWKB-UHFFFAOYSA-N	XDGVTGJKRZFWKB	CC(=O)N1CCC(NCc2cc(O)ccc2)c2ccccc21	CC(=O)N1CCC(NCc2cc(O)ccc2)c2ccccc21	Z1522044939	['Z1522044939', '1-(4-{[(3-hydroxyphenyl)methyl]amino}-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one', 'Z1522044939', '1-(4-{[(3-hydroxyphenyl)methyl]amino}-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one', None]	296.152478	2.02726	positive	enamdisc	pluskal_enamine_5010_P14_id
IBJNFHRVSZFQPI-OCAPTIKFSA-N	IBJNFHRVSZFQPI	O=C(c1c(F)c(Br)cc(F)c1)N1CC(O)CC(O)C1	O=C(c1c(F)c(Br)cc(F)c1)N1C[C@H](O)C[C@H](O)C1	Z2956268806	['Z2956268806', '(3R,5S)-1-(3-bromo-2,5-difluorobenzoyl)piperidine-3,5-diol', 'Z2956268806', '(3R,5S)-1-(3-bromo-2,5-difluorobenzoyl)piperidine-3,5-diol', None]	334.996862	1.24029	missing	enamdisc	pluskal_enamine_5010_P14_id
CLQJWDSVXSXJBC-UHFFFAOYSA-N	CLQJWDSVXSXJBC	Cc1c(C(=O)N(C)c2cn(C)nc2)cnn1CC(C)C	Cc1c(C(=O)N(C)c2cn(C)nc2)cnn1CC(C)C	Z1557192883	['Z1557192883', 'N,5-dimethyl-N-(1-methyl-1H-pyrazol-4-yl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxamide', 'Z1557192883', 'N,5-dimethyl-N-(1-methyl-1H-pyrazol-4-yl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxamide', None]	275.17461	1.3675899999999996	positive	enamdisc	pluskal_enamine_5010_P14_id
KCIJKPOYJZLGFC-UHFFFAOYSA-N	KCIJKPOYJZLGFC	C=CCC(C)(NC(=O)c1cc2c([nH]1)c(C(=O)O)co2)C(F)F	C=CCC(C)(NC(=O)c1cc2c([nH]1)c(C(=O)O)co2)C(F)F	5-[(1,1-difluoro-2-methylpent-4-en-2-yl)carbamoyl]-4H-furo[3,2-b]pyrrole-3-carboxylic acid	['5-[(1,1-difluoro-2-methylpent-4-en-2-yl)carbamoyl]-4H-furo[3,2-b]pyrrole-3-carboxylic acid']	312.092163	2.25096	both	enamdisc	pluskal_enamine_5010_P14_id
AYTXEZNIVJQUKW-UHFFFAOYSA-N	AYTXEZNIVJQUKW	O=C(O)C(C(=O)N1CCN(CCc2nccnc2)CC1)C1CCCC1	O=C(O)C(C(=O)N1CCN(CCc2nccnc2)CC1)C1CCCC1	Z2898098881	['Z2898098881', '2-cyclopentyl-3-oxo-3-{4-[2-(pyrazin-2-yl)ethyl]piperazin-1-yl}propanoic acid', 'Z2898098881', '2-cyclopentyl-3-oxo-3-{4-[2-(pyrazin-2-yl)ethyl]piperazin-1-yl}propanoic acid', None]	346.200491	0.9995899999999998	positive	enamdisc	pluskal_enamine_5010_P14_id
RNCDMUSNPUTLPT-UHFFFAOYSA-N	RNCDMUSNPUTLPT	COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3c1cc(F)cc3)C2	COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3c1cc(F)cc3)C2	Z1239273170	['Z1239273170', '6-fluoro-N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide', 'Z1239273170', '6-fluoro-N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide', None]	368.117235	1.84653	both	enamdisc	pluskal_enamine_5010_P14_id
ZFQLCDSDKPAYOC-UHFFFAOYSA-N	ZFQLCDSDKPAYOC	CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O	CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O	Z1554585254	['Z1554585254', 'N-[3-(2,3-dihydro-1H-indole-1-carbonyl)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide', 'Z1554585254', 'N-[3-(2,3-dihydro-1H-indole-1-carbonyl)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide', None]	447.190654	1.5669599999999997	both	enamdisc	pluskal_enamine_5010_P14_id
WGUZPVMRTZREPU-UHFFFAOYSA-N	WGUZPVMRTZREPU	CCc1c(C)cc(C(=O)NCc2nc(C)c(C(=O)O)s2)s1	CCc1c(C)cc(C(=O)NCc2nc(C)c(C(=O)O)s2)s1	AKOS012939496	['AKOS012939496', '2-{[(5-ethyl-4-methylthiophen-2-yl)formamido]methyl}-4-methyl-1,3-thiazole-5-carboxylic acid', 'AKOS012939496', '2-{[(5-ethyl-4-methylthiophen-2-yl)formamido]methyl}-4-methyl-1,3-thiazole-5-carboxylic acid', None]	324.060234	2.6837800000000005	both	enamdisc	pluskal_enamine_5010_P14_id
PRIZRSOSCWGTKV-UHFFFAOYSA-N	PRIZRSOSCWGTKV	O=C(CN1CCCCC1c1nc(-c2ccccc2)no1)NCC(F)(F)F	O=C(CN1CCCCC1c1nc(-c2ccccc2)no1)NCC(F)(F)F	AKOS033039690	['AKOS033039690', 'Z1096072609', '2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide', 'AKOS033039690', '2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide', None]	368.146011	2.5073700000000008	positive	enamdisc	pluskal_enamine_5010_P15_id
LXJRKUDFMXWDKV-UHFFFAOYSA-N	LXJRKUDFMXWDKV	Cc1cc(C)nc(NC(=O)COc2ccc(Br)cc2)n1	Cc1cc(C)nc(NC(=O)COc2ccc(Br)cc2)n1	Oprea1_353861	['Oprea1_353861', 'Oprea1_842670', 'HMS1684J14', 'AKOS000626650', 'Z53834741', '2-(4-bromophenoxy)-N-(4,6-dimethylpyrimidin-2-yl)acetamide', 'Oprea1_353861', '2-(4-bromophenoxy)-N-(4,6-dimethylpyrimidin-2-yl)acetamide', None]	335.026939	1.921	positive	enamdisc	pluskal_enamine_5010_P15_id
NEWBNIUBQKUFAD-UHFFFAOYSA-N	NEWBNIUBQKUFAD	CCC(C)NC(=O)NCC(C)N1CCc2ccccc21	CCC(C)NC(=O)NCC(C)N1CCc2ccccc21	Z432437756	['Z432437756', '3-(butan-2-yl)-1-[2-(2,3-dihydro-1H-indol-1-yl)propyl]urea', 'Z432437756', '3-(butan-2-yl)-1-[2-(2,3-dihydro-1H-indol-1-yl)propyl]urea', None]	275.199762	2.0999799999999995	both	enamdisc	pluskal_enamine_5010_P15_id
CCAWZZIEVOJVNF-UHFFFAOYSA-N	CCAWZZIEVOJVNF	CN1C(=O)Cc2c1ccc(S(=O)(=O)N1CCCC1C(=O)O)c2	CN1C(=O)Cc2c1ccc(S(=O)(=O)N1CCCC1C(=O)O)c2	AKOS025439822	['AKOS025439822', '1-[(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid', 'AKOS025439822', '1-[(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid', None]	324.077993	-0.1001299999999996	both	enamdisc	pluskal_enamine_5010_P15_id
UQTGHOHSLCBWLP-UHFFFAOYSA-N	UQTGHOHSLCBWLP	O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1	O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1	Z1625799086	['Z1625799086', 'N-{3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl}cyclopropanecarboxamide', 'Z1625799086', 'N-{3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl}cyclopropanecarboxamide', None]	296.163711	1.545769999999999	both	enamdisc	pluskal_enamine_5010_P15_id
GAKBBBATMGZBFG-UHFFFAOYSA-N	GAKBBBATMGZBFG	NC(CNC(=O)c1cccn2cc(C(F)(F)F)nc12)C1CC1	NC(CNC(=O)c1cccn2cc(C(F)(F)F)nc12)C1CC1	Z2606142521	['Z2606142521', 'N-(2-amino-2-cyclopropylethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxamide', 'Z2606142521', 'N-(2-amino-2-cyclopropylethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxamide', None]	312.119796	1.4965699999999995	positive	enamdisc	pluskal_enamine_5010_P15_id
AZXCMELPFIPGKA-UHFFFAOYSA-N	AZXCMELPFIPGKA	CC(C)(C(=O)N1CCN(C(=O)c2ccccn2)CC1)N1CCOCC1	CC(C)(C(=O)N1CCN(C(=O)c2ccccn2)CC1)N1CCOCC1	Z2013085320	['Z2013085320', '2-methyl-2-(morpholin-4-yl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]propan-1-one', 'Z2013085320', '2-methyl-2-(morpholin-4-yl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]propan-1-one', None]	346.200491	0.4220900000000007	positive	enamdisc	pluskal_enamine_5010_P15_id
SSOLCCJAIPNOMJ-SFHVURJKSA-N	SSOLCCJAIPNOMJ	O=C(Nc1cccc(C(=O)N2CCCC(CN3CCOCC3)C2)c1)c1cc2c(cc1)nc[nH]2	O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1cc2c(cc1)nc[nH]2	Z2004899785	['Z2004899785', 'N-{3-[(3S)-3-[(morpholin-4-yl)methyl]piperidine-1-carbonyl]phenyl}-1H-1,3-benzodiazole-5-carboxamide', 'Z2004899785', 'N-{3-[(3S)-3-[(morpholin-4-yl)methyl]piperidine-1-carbonyl]phenyl}-1H-1,3-benzodiazole-5-carboxamide', None]	447.22704	2.08115	both	enamdisc	pluskal_enamine_5010_P15_id
AMXCTLDSFXUPOC-WMZOPIPTSA-N	AMXCTLDSFXUPOC	CCn1ccnc1C1OCCCC1NC(=O)c1cc2c(cc1)NC(=O)CC2	CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)c1cc2c(cc1)NC(=O)CC2	AKOS034800559	['AKOS034800559', 'Z1756749238', 'N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide', 'N-[(2S,3S)-2-(1-ethyl-1H-imidazol-2-yl)oxan-3-yl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxamide', 'AKOS034800559', 'N-[(2S,3S)-2-(1-ethyl-1H-imidazol-2-yl)oxan-3-yl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxamide', None]	368.184841	1.89306	both	enamdisc	pluskal_enamine_5010_P16_id
PPXXWOSFADCANG-UHFFFAOYSA-N	PPXXWOSFADCANG	CCOC(=O)c1c2N(S(=O)(=O)c3cccc(C)c3)CCn2nc1	CCOC(=O)c1c2N(S(=O)(=O)c3cccc(C)c3)CCn2nc1	Z3091829768	['Z3091829768', 'ethyl 1-(3-methylbenzenesulfonyl)-1H,2H,3H-pyrazolo[1,5-a]imidazole-7-carboxylate', 'Z3091829768', 'ethyl 1-(3-methylbenzenesulfonyl)-1H,2H,3H-pyrazolo[1,5-a]imidazole-7-carboxylate', None]	335.093977	0.97908	positive	enamdisc	pluskal_enamine_5010_P16_id
OLMLQCCYCLUFLR-UHFFFAOYSA-N	OLMLQCCYCLUFLR	CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F	CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F	AKOS012489154	"['AKOS012489154' 'Z1097088274'
 '3,5-difluoro-4-(propylamino)-N-(1,3-thiazol-2-yl)benzamide']"	297.074739	2.679570000000001	both	enamdisc	pluskal_enamine_5010_P16_id
UYDSWRORAHRACW-VCKYCXPWSA-N	UYDSWRORAHRACW	COc1nc(NCC23CC(NC(=O)C4CC4C)(C2)C(C)(C)O3)ncc1	COc1nc(NCC23CC(NC(=O)[C@H]4C[C@@H]4C)(C2)C(C)(C)O3)ncc1	Z4644053003	['Z4644053003', '(1S,2S)-N-(1-{[(4-methoxypyrimidin-2-yl)amino]methyl}-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-methylcyclopropane-1-carboxamide', 'Z4644053003', '(1S,2S)-N-(1-{[(4-methoxypyrimidin-2-yl)amino]methyl}-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-methylcyclopropane-1-carboxamide', None]	346.200491	0.90648	positive	enamdisc	pluskal_enamine_5010_P16_id
IUUILGVKWKZQCV-UHFFFAOYSA-N	IUUILGVKWKZQCV	CCc1c(C(=O)Nc2nnc(C)n2C2CC2)scc1	CCc1c(C(=O)Nc2nnc(C)n2C2CC2)scc1	Z2061167760	['Z2061167760', 'N-(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)-3-ethylthiophene-2-carboxamide', 'Z2061167760', 'N-(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)-3-ethylthiophene-2-carboxamide', None]	276.104482	2.25288	positive	enamdisc	pluskal_enamine_5010_P16_id
AFUFYTAYFCQENI-UHFFFAOYSA-N	AFUFYTAYFCQENI	CC(C)(C)C(NC(=O)c1c2nccnc2ncc1)C(F)(F)F	CC(C)(C)C(NC(=O)c1c2nccnc2ncc1)C(F)(F)F	Z3290588411	['Z3290588411', 'N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)pyrido[2,3-b]pyrazine-8-carboxamide', 'Z3290588411', 'N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)pyrido[2,3-b]pyrazine-8-carboxamide', None]	312.119796	2.24847	positive	enamdisc	pluskal_enamine_5010_P16_id
YYHOVMFGNHRDNE-UHFFFAOYSA-N	YYHOVMFGNHRDNE	O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1	O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1	Z2114906346	['Z2114906346', '1-[(oxan-4-yl)[3-(trifluoromethyl)phenyl]methyl]-3-({2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-3-yl}methyl)urea', 'Z2114906346', '1-[(oxan-4-yl)[3-(trifluoromethyl)phenyl]methyl]-3-({2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-3-yl}methyl)urea', None]	449.192626	4.475840000000003	both	enamdisc	pluskal_enamine_5010_P16_id
QDLYCFZHRKBVGJ-UHFFFAOYSA-N	QDLYCFZHRKBVGJ	O=C(c1cc2c(cc(OC(F)(F)F)cc2)[nH]1)N1CC2CCC1C2	O=C(c1cc2c(cc(OC(F)(F)F)cc2)[nH]1)N1CC2CCC1C2	Z776385514	['Z776385514', '2-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-6-(trifluoromethoxy)-1H-indole', 'Z776385514', '2-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-6-(trifluoromethoxy)-1H-indole', None]	324.108562	2.7454600000000005	positive	enamdisc	pluskal_enamine_5010_P16_id
UMXOZJGUOWPAHN-UHFFFAOYSA-N	UMXOZJGUOWPAHN	O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1	O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1	AKOS033851956	['AKOS033851956', 'N-(cyclohexanesulfonyl)-1-(cyclopropylmethyl)-1H-1,2,3-triazole-4-carboxamide', 'AKOS033851956', 'N-(cyclohexanesulfonyl)-1-(cyclopropylmethyl)-1H-1,2,3-triazole-4-carboxamide', None]	312.125612	1.0256899999999995	both	enamdisc	pluskal_enamine_5010_P17_id
RHYMOQLKOAMCFR-UHFFFAOYSA-N	RHYMOQLKOAMCFR	Cc1nn(-c2ncc(C(=O)N3CCC(N4CCNC4=O)CC3)cc2)c(C)c1	Cc1nn(-c2ncc(C(=O)N3CCC(N4CCNC4=O)CC3)cc2)c(C)c1	AKOS034540639	['AKOS034540639', 'Z730580942', '1-[1-[6-(3,5-Dimethylpyrazol-1-yl)pyridine-3-carbonyl]piperidin-4-yl]imidazolidin-2-one', '1-{1-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidin-2-one', 'AKOS034540639', '1-{1-[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidin-2-one', None]	368.196074	1.1597999999999993	positive	enamdisc	pluskal_enamine_5010_P17_id
ACFSCJZUZVOFCN-UHFFFAOYSA-N	ACFSCJZUZVOFCN	CNC(=O)c1cc(S(=O)(=O)N(C)c2cccc(C)c2C)cn1C	CNC(=O)c1cc(S(=O)(=O)N(C)c2cccc(C)c2C)cn1C	4-[(2,3-dimethylphenyl)(methyl)sulfamoyl]-N,1-dimethyl-1H-pyrrole-2-carboxamide	['4-[(2,3-dimethylphenyl)(methyl)sulfamoyl]-N,1-dimethyl-1H-pyrrole-2-carboxamide']	335.130363	1.1738899999999997	positive	enamdisc	pluskal_enamine_5010_P17_id
GUNOTXBZNJZKHC-LSDHHAIUSA-N	GUNOTXBZNJZKHC	NC1CCOC1c1cncc(-c2cc(F)cc(F)c2)c1	N[C@H]1CCO[C@@H]1c1cncc(-c2cc(F)cc(F)c2)c1	rac-(2R,3S)-2-[5-(3,5-difluorophenyl)pyridin-3-yl]oxolan-3-amine	['rac-(2R,3S)-2-[5-(3,5-difluorophenyl)pyridin-3-yl]oxolan-3-amine']	276.10742	2.380770000000001	positive	enamdisc	pluskal_enamine_5010_P17_id
FPVVSRPYFUJQFJ-UHFFFAOYSA-N	FPVVSRPYFUJQFJ	Cc1c(Cl)c(C(=O)N2CCOCC2CC(=O)O)ccc1	Cc1c(Cl)c(C(=O)N2CCOCC2CC(=O)O)ccc1	AKOS020758923	['AKOS020758923', '2-[4-(2-chloro-3-methylbenzoyl)morpholin-3-yl]acetic acid', 'AKOS020758923', '2-[4-(2-chloro-3-methylbenzoyl)morpholin-3-yl]acetic acid', None]	297.076786	1.8547	both	enamdisc	pluskal_enamine_5010_P17_id
SWODVSZHKFPVSW-UHFFFAOYSA-N	SWODVSZHKFPVSW	CN1CCCc2c1cc(S(=O)(=O)NC(=O)C1(C)COC1)cc2	CN1CCCc2c1cc(S(=O)(=O)NC(=O)C1(C)COC1)cc2	3-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-7-yl)sulfonyl]oxetane-3-carboxamide	['3-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-7-yl)sulfonyl]oxetane-3-carboxamide']	324.114378	0.3670700000000004	both	enamdisc	pluskal_enamine_5010_P17_id
YQUWSGLRZQSSNO-UHFFFAOYSA-N	YQUWSGLRZQSSNO	O=C(O)C1C2CCCC2CN1S(=O)(=O)c1c(F)c(Cl)ccc1	O=C(O)C1C2CCCC2CN1S(=O)(=O)c1c(F)c(Cl)ccc1	AKOS033582376	['AKOS033582376', 'Z1763614956', '2-(3-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid', '2-(3-chloro-2-fluorobenzenesulfonyl)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid', 'AKOS033582376', '2-(3-chloro-2-fluorobenzenesulfonyl)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid', None]	347.039435	2.24489	negative	enamdisc	pluskal_enamine_5010_P17_id
XMKOQVMSWFFZTB-UHFFFAOYSA-N	XMKOQVMSWFFZTB	Cc1cn2cc(COc3ccccc3C(=O)NCCCN3CCCC(C(N)=O)C3)nc2cc1	Cc1cn2cc(COc3ccccc3C(=O)NCCCN3CCCC(C(N)=O)C3)nc2cc1	Z1092397914	['Z1092397914', '1-(3-{[2-({6-methylimidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]formamido}propyl)piperidine-3-carboxamide', 'Z1092397914', '1-(3-{[2-({6-methylimidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]formamido}propyl)piperidine-3-carboxamide', None]	449.24269	1.6981700000000008	both	enamdisc	pluskal_enamine_5010_P17_id
DCAXEISMAPPMGC-UHFFFAOYSA-N	DCAXEISMAPPMGC	O=C(Nc1nn(CC(F)F)cc1)N1CCc2c(ccc(F)c2)C1	O=C(Nc1nn(CC(F)F)cc1)N1CCc2c(ccc(F)c2)C1	Z1565388476	['Z1565388476', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', 'Z1565388476', 'N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxamide', None]	324.119796	2.3874700000000004	positive	enamdisc	pluskal_enamine_5010_P18_id
NIBVWJYNTPPMRS-UHFFFAOYSA-N	NIBVWJYNTPPMRS	O=C(NCC1COCCO1)N1CCC(O)(C(F)(F)F)CC1	O=C(NCC1COCCO1)N1CCC(O)(C(F)(F)F)CC1	Z1590077199	['Z1590077199', 'N-[(1,4-dioxan-2-yl)methyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide', 'Z1590077199', 'N-[(1,4-dioxan-2-yl)methyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide', None]	312.129692	0.5005999999999997	both	enamdisc	pluskal_enamine_5010_P18_id
MFRSVHZOEDTZNQ-UHFFFAOYSA-N	MFRSVHZOEDTZNQ	Cc1ccccc1C(=O)NC1CCN(C(=O)c2cn(C(C)(C)C)nc2)CC1	Cc1ccccc1C(=O)NC1CCN(C(=O)c2cn(C(C)(C)C)nc2)CC1	AKOS034512021	['AKOS034512021', 'Z649861520', 'N-[1-(1-tert-butylpyrazole-4-carbonyl)piperidin-4-yl]-2-methylbenzamide', 'N-[1-(1-tert-butyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2-methylbenzamide', 'AKOS034512021', 'N-[1-(1-tert-butyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2-methylbenzamide', None]	368.221226	2.816990000000001	both	enamdisc	pluskal_enamine_5010_P18_id
OKXLKZSYRREMEA-CQSZACIVSA-N	OKXLKZSYRREMEA	O=C(NCC(O)c1cc(Cl)ccc1)c1c(-c2cscc2)[nH]nc1	O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2cscc2)[nH]nc1	Z2015397258	['Z2015397258', 'N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(thiophen-3-yl)-1H-pyrazole-4-carboxamide', 'Z2015397258', 'N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(thiophen-3-yl)-1H-pyrazole-4-carboxamide', None]	347.049525	2.76556	both	enamdisc	pluskal_enamine_5010_P18_id
IYZNTAYJYYEFKC-UHFFFAOYSA-N	IYZNTAYJYYEFKC	O=C(CCC1CCNC1)NC1CCN(c2cc(Cl)ccc2)C1=O	O=C(CCC1CCNC1)NC1CCN(c2cc(Cl)ccc2)C1=O	Z2438607984	['Z2438607984', 'N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-(pyrrolidin-3-yl)propanamide', 'Z2438607984', 'N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-(pyrrolidin-3-yl)propanamide', None]	335.140055	1.5705900000000002	positive	enamdisc	pluskal_enamine_5010_P18_id
FXORUTMDZHMFKR-UHFFFAOYSA-N	FXORUTMDZHMFKR	CC(=O)Nc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1	CC(=O)Nc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1	Z1496197623	['Z1496197623', '1-{[(4-acetamidophenyl)formamido]methyl}cyclopropane-1-carboxylic acid', 'Z1496197623', '1-{[(4-acetamidophenyl)formamido]methyl}cyclopropane-1-carboxylic acid', None]	276.111007	0.8042799999999992	both	enamdisc	pluskal_enamine_5010_P18_id
WBSCXSRFVLRALR-UHFFFAOYSA-N	WBSCXSRFVLRALR	Cc1c(C)cc(C23CC4CC(CC(C(=O)N5CCC6(CC5)NC(=O)N(C)C6=O)(C4)C2)C3)cc1	Cc1c(C)cc(C23CC4CC(CC(C(=O)N5CCC6(CC5)NC(=O)N(C)C6=O)(C4)C2)C3)cc1	Z1548044360	['Z1548044360', '8-[3-(3,4-dimethylphenyl)adamantane-1-carbonyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione', 'Z1548044360', '8-[3-(3,4-dimethylphenyl)adamantane-1-carbonyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione', None]	449.267842	3.5201100000000016	both	enamdisc	pluskal_enamine_5010_P18_id
LLCLBBLJQXEMAG-UHFFFAOYSA-N	LLCLBBLJQXEMAG	CC(C)CN(CC(=O)O)S(=O)(=O)c1cncc(C#N)c1	CC(C)CN(CC(=O)O)S(=O)(=O)c1cncc(C#N)c1	AKOS033787266	['AKOS033787266', 'Z2168548247', '2-[(5-Cyanopyridin-3-yl)sulfonyl-(2-methylpropyl)amino]acetic acid', '2-[N-(2-methylpropyl)-5-cyanopyridine-3-sulfonamido]acetic acid', 'AKOS033787266', '2-[N-(2-methylpropyl)-5-cyanopyridine-3-sulfonamido]acetic acid', None]	297.078327	0.5218599999999998	negative	enamdisc	pluskal_enamine_5010_P18_id
PESRYXIWEZTLLA-UHFFFAOYSA-N	PESRYXIWEZTLLA	O=C1Nc2ccccc2C1C1CCN(C(=O)c2cc(N3C(=O)c4ccccc4C3=O)ccc2)CC1	O=C1Nc2ccccc2C1C1CCN(C(=O)c2cc(N3C(=O)c4ccccc4C3=O)ccc2)CC1	Z1024049144	['Z1024049144', '2-{3-[4-(2-oxo-2,3-dihydro-1H-indol-3-yl)piperidine-1-carbonyl]phenyl}-2,3-dihydro-1H-isoindole-1,3-dione', 'Z1024049144', '2-{3-[4-(2-oxo-2,3-dihydro-1H-indol-3-yl)piperidine-1-carbonyl]phenyl}-2,3-dihydro-1H-isoindole-1,3-dione', None]	465.168856	3.095240000000002	both	enamdisc	pluskal_enamine_5010_P19_id
POAKLCFYAICTML-UHFFFAOYSA-N	POAKLCFYAICTML	COc1ccccc1-c1cnc(C(=O)NC2CCOCC2)cc1	COc1ccccc1-c1cnc(C(=O)NC2CCOCC2)cc1	CHEMBL4902520	['CHEMBL4902520', 'Z2617884293', '5-(2-methoxyphenyl)-N-(oxan-4-yl)pyridine-2-carboxamide', 'CHEMBL4902520', '5-(2-methoxyphenyl)-N-(oxan-4-yl)pyridine-2-carboxamide', None]	312.147393	1.76886	positive	enamdisc	pluskal_enamine_5010_P19_id
ZZSPTIOCVBOGGE-UHFFFAOYSA-N	ZZSPTIOCVBOGGE	Cn1nc(C(=O)NC2(C)CCCc3ccccc32)cc1OC(F)F	Cn1nc(C(=O)NC2(C)CCCc3ccccc32)cc1OC(F)F	AKOS033556058	['AKOS033556058', 'Z1698702080', '5-(difluoromethoxy)-1-methyl-N-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)pyrazole-3-carboxamide', '5-(difluoromethoxy)-1-methyl-N-(1-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-3-carboxamide', 'AKOS033556058', '5-(difluoromethoxy)-1-methyl-N-(1-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-3-carboxamide', None]	335.144533	2.37646	positive	enamdisc	pluskal_enamine_5010_P19_id
NNGCNSITKIWJTR-UHFFFAOYSA-N	NNGCNSITKIWJTR	O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1	O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1	AKOS033150760	['AKOS033150760', 'Z1188818408', '2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}acetamide', 'AKOS033150760', '2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-yl}acetamide', None]	324.144707	-0.3719299999999998	both	enamdisc	pluskal_enamine_5010_P19_id
FNHQJWJXQBBWET-UHFFFAOYSA-N	FNHQJWJXQBBWET	Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1	Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1	Z2775996310	['Z2775996310', 'N-{[4-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]methyl}-2-(4-fluorophenyl)ethane-1-sulfonamide', 'Z2775996310', 'N-{[4-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]methyl}-2-(4-fluorophenyl)ethane-1-sulfonamide', None]	347.091532	1.99477	both	enamdisc	pluskal_enamine_5010_P19_id
JFWSNEVSPXTUOA-UHFFFAOYSA-N	JFWSNEVSPXTUOA	CC(C)n1nccc1C(=O)Nc1cn(CC(N)=O)nc1	CC(C)n1nccc1C(=O)Nc1cn(CC(N)=O)nc1	AKOS033341379	['AKOS033341379', 'Z1437609680', 'N-[1-(carbamoylmethyl)-1H-pyrazol-4-yl]-1-(propan-2-yl)-1H-pyrazole-5-carboxamide', 'AKOS033341379', 'N-[1-(carbamoylmethyl)-1H-pyrazol-4-yl]-1-(propan-2-yl)-1H-pyrazole-5-carboxamide', None]	276.133474	-0.0372200000000001	both	enamdisc	pluskal_enamine_5010_P19_id
UTXKQARHPXZVPA-UHFFFAOYSA-N	UTXKQARHPXZVPA	CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC(=O)N(C)C1=O	CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC(=O)N(C)C1=O	Z2015064614	['Z2015064614', '4-chloro-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propyl-1H-pyrrole-2-carboxamide', 'Z2015064614', '4-chloro-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-N-propyl-1H-pyrrole-2-carboxamide', None]	297.088019	1.22289	negative	enamdisc	pluskal_enamine_5010_P19_id
VARUYAMWDBJACY-UHFFFAOYSA-N	VARUYAMWDBJACY	CCN(CC)CCn1c(NC(=O)c2cc(C)nn2CC)nc2ccccc21	CCN(CC)CCn1c(NC(=O)c2cc(C)nn2CC)nc2ccccc21	Z995675824	['Z995675824', 'N-{1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-2-yl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide', 'Z995675824', 'N-{1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-2-yl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide', None]	368.23246	2.236769999999999	missing	enamdisc	pluskal_enamine_5010_P19_id
XRXLSDYDBMTTPY-UHFFFAOYSA-N	XRXLSDYDBMTTPY	COCc1cc(C(=O)NC2CCCN(C)C2=O)ccc1	COCc1cc(C(=O)NC2CCCN(C)C2=O)ccc1	AKOS033267425	['AKOS033267425', 'Z1334620031', '3-(methoxymethyl)-N-(1-methyl-2-oxopiperidin-3-yl)benzamide', 'AKOS033267425', '3-(methoxymethyl)-N-(1-methyl-2-oxopiperidin-3-yl)benzamide', None]	276.147393	1.0741799999999997	positive	enamdisc	pluskal_enamine_5010_P20_id
ZFPQXJMICPKRGM-UHFFFAOYSA-N	ZFPQXJMICPKRGM	C=CCC(C)NS(=O)(=O)c1c(C)c(C)cc(C(=O)O)c1	C=CCC(C)NS(=O)(=O)c1c(C)c(C)cc(C(=O)O)c1	Z1702936621	['Z1702936621', '3,4-dimethyl-5-[(pent-4-en-2-yl)sulfamoyl]benzoic acid', 'Z1702936621', '3,4-dimethyl-5-[(pent-4-en-2-yl)sulfamoyl]benzoic acid', None]	297.103479	1.9724	negative	enamdisc	pluskal_enamine_5010_P20_id
RBMJEEFQGAFKPA-UHFFFAOYSA-N	RBMJEEFQGAFKPA	CCC(C)NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1	CCC(C)NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1	Z731699928	['Z731699928', 'N-(butan-2-yl)-2-[4-(4-{[(oxolan-2-yl)methyl]sulfamoyl}benzoyl)piperazin-1-yl]acetamide', 'Z731699928', 'N-(butan-2-yl)-2-[4-(4-{[(oxolan-2-yl)methyl]sulfamoyl}benzoyl)piperazin-1-yl]acetamide', None]	466.224991	0.6536800000000031	both	enamdisc	pluskal_enamine_5010_P20_id
QLURWAMBQAQLRH-UHFFFAOYSA-N	QLURWAMBQAQLRH	COc1cccc(C2CCN(c3ncnc4ccccc34)C2)c1OC	COc1cccc(C2CCN(c3ncnc4ccccc34)C2)c1OC	Z4133751927	['Z4133751927', '4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]quinazoline', 'Z4133751927', '4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]quinazoline', None]	335.163377	1.85234	positive	enamdisc	pluskal_enamine_5010_P20_id
ANPIEZLSMAHENP-NOZJJQNGSA-N	ANPIEZLSMAHENP	CCc1nnc(C2CC(O)CN2C(=O)COc2cc(Cl)c(F)cc2)o1	CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)COc2cc(Cl)c(F)cc2)o1	Z1753999409	['Z1753999409', '2-(3-chloro-4-fluorophenoxy)-1-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidin-1-yl]ethan-1-one', 'Z1753999409', '2-(3-chloro-4-fluorophenoxy)-1-[(2R,4R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxypyrrolidin-1-yl]ethan-1-one', None]	369.089162	1.56597	both	enamdisc	pluskal_enamine_5010_P20_id
RVFLWBMJQAJICP-UHFFFAOYSA-N	RVFLWBMJQAJICP	CNC(=O)c1cc(NC(=O)CC2OCCc3ccccc32)ccc1	CNC(=O)c1cc(NC(=O)CC2OCCc3ccccc32)ccc1	AKOS033166572	['AKOS033166572', 'Z1210031528', '3-[2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetamido]-N-methylbenzamide', 'AKOS033166572', '3-[2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetamido]-N-methylbenzamide', None]	324.147393	2.14406	both	enamdisc	pluskal_enamine_5010_P20_id
YTBFEOSGACWDNC-UHFFFAOYSA-N	YTBFEOSGACWDNC	COC1(C(=O)O)CCN(Cc2nc(C(C)(C)C)cs2)CC1	COC1(C(=O)O)CCN(Cc2nc(C(C)(C)C)cs2)CC1	Z2031836927	['Z2031836927', '1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methoxypiperidine-4-carboxylic acid', 'Z2031836927', '1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methoxypiperidine-4-carboxylic acid', None]	312.150764	2.39678	both	enamdisc	pluskal_enamine_5010_P20_id
HVHNPZFFEZIUQK-UHFFFAOYSA-N	HVHNPZFFEZIUQK	Cc1nc(-c2cc(NC(=O)c3ccc(-c4nocn4)cc3)ccc2)no1	Cc1nc(-c2cc(NC(=O)c3ccc(-c4nocn4)cc3)ccc2)no1	AKOS033110419	['AKOS033110419', 'Z1147822131', 'N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-(1,2,4-oxadiazol-3-yl)benzamide', 'AKOS033110419', 'N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-(1,2,4-oxadiazol-3-yl)benzamide', None]	347.101839	2.09725	both	enamdisc	pluskal_enamine_5010_P20_id
FPILTFYSBQQTEZ-AWEZNQCLSA-N	FPILTFYSBQQTEZ	CC(NC(=O)CN1C(=O)CCOc2ccccc21)c1ccccc1	C[C@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccccc1	2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide	['2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide', 'Z1147899367', '2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide', '2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide', '2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide', None]	324.147393	1.7817699999999996	positive	enamdisc	pluskal_enamine_5010_P21_id
IKIRRIAZQGCZNO-LLVKDONJSA-N	IKIRRIAZQGCZNO	O=C(c1n[nH]c2c1CCCC2)N1CCC(Nc2nc3c(cccc3F)o2)C1	O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1	CHEMBL4897249	['CHEMBL4897249', 'Z3325175544', '4-fluoro-N-[(3R)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-yl]-1,3-benzoxazol-2-amine', 'CHEMBL4897249', '4-fluoro-N-[(3R)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-yl]-1,3-benzoxazol-2-amine', None]	369.160103	1.92224	both	enamdisc	pluskal_enamine_5010_P21_id
GEOKJFQJPOTITK-UHFFFAOYSA-N	GEOKJFQJPOTITK	CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1	CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1	Z744973016	['Z744973016', '4-{[(2-chlorophenyl)carbamoyl]methyl}-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide', 'Z744973016', '4-{[(2-chlorophenyl)carbamoyl]methyl}-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide', None]	477.250668	2.6522900000000016	both	enamdisc	pluskal_enamine_5010_P21_id
FYISPYUGPOSVRA-UHFFFAOYSA-N	FYISPYUGPOSVRA	CS(=O)(=O)C1CCN(C(=O)Cc2coc3c2cc2CCCc2c3)C1	CS(=O)(=O)C1CCN(C(=O)Cc2coc3c2cc2CCCc2c3)C1	Z2004654495	['Z2004654495', '2-{5H,6H,7H-indeno[5,6-b]furan-3-yl}-1-(3-methanesulfonylpyrrolidin-1-yl)ethan-1-one', 'Z2004654495', '2-{5H,6H,7H-indeno[5,6-b]furan-3-yl}-1-(3-methanesulfonylpyrrolidin-1-yl)ethan-1-one', None]	347.119129	1.5169500000000002	both	enamdisc	pluskal_enamine_5010_P21_id
SANVGRQXLMZERW-UHFFFAOYSA-N	SANVGRQXLMZERW	CC(C)S(=O)(=O)NC(=O)c1cc2c(cc1)OCC2(C)C	CC(C)S(=O)(=O)NC(=O)c1cc2c(cc1)OCC2(C)C	3,3-dimethyl-N-(propane-2-sulfonyl)-2,3-dihydro-1-benzofuran-5-carboxamide	['3,3-dimethyl-N-(propane-2-sulfonyl)-2,3-dihydro-1-benzofuran-5-carboxamide']	297.103479	1.25277	both	enamdisc	pluskal_enamine_5010_P21_id
ZIUUKKJPDHFWDQ-UHFFFAOYSA-N	ZIUUKKJPDHFWDQ	CCc1nccc(N2CCN(c3ncc(C(=O)O)cc3)CC2)c1	CCc1nccc(N2CCN(c3ncc(C(=O)O)cc3)CC2)c1	Z2466017401	['Z2466017401', '6-[4-(2-ethylpyridin-4-yl)piperazin-1-yl]pyridine-3-carboxylic acid', 'Z2466017401', '6-[4-(2-ethylpyridin-4-yl)piperazin-1-yl]pyridine-3-carboxylic acid', None]	312.158626	1.1931599999999998	both	enamdisc	pluskal_enamine_5010_P21_id
CPZAMXPSKJHXDK-UHFFFAOYSA-N	CPZAMXPSKJHXDK	COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1	COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1	3-(4-methoxyphenyl)-N-methyl-N-(piperidin-4-yl)propanamide	['3-(4-methoxyphenyl)-N-methyl-N-(piperidin-4-yl)propanamide']	276.183778	1.3210799999999996	both	enamdisc	pluskal_enamine_5010_P21_id
VNQOMLCJXBTALA-UHFFFAOYSA-N	VNQOMLCJXBTALA	O=C(Nc1cc(OCc2cn3ccccc3n2)ccc1)C1CCCC1	O=C(Nc1cc(OCc2cn3ccccc3n2)ccc1)C1CCCC1	Z1126818354	['Z1126818354', 'N-[3-({imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]cyclopentanecarboxamide', 'Z1126818354', 'N-[3-({imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]cyclopentanecarboxamide', None]	335.163377	2.930060000000002	both	enamdisc	pluskal_enamine_5010_P21_id
MOYXBEAXPCNTOL-UHFFFAOYSA-N	MOYXBEAXPCNTOL	O=C(NC1CCCN(c2ccccc2F)C1=O)N1CCCOCC1	O=C(NC1CCCN(c2ccccc2F)C1=O)N1CCCOCC1	Z1538371963	['Z1538371963', 'N-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-1,4-oxazepane-4-carboxamide', 'Z1538371963', 'N-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-1,4-oxazepane-4-carboxamide', None]	335.16452	1.37239	positive	enamdisc	pluskal_enamine_5010_P22_id
OTMYHMFYEAGULQ-UHFFFAOYSA-N	OTMYHMFYEAGULQ	CC(C)n1ccc(CC(=O)N2CCC(=O)Nc3ccccc32)n1	CC(C)n1ccc(CC(=O)N2CCC(=O)Nc3ccccc32)n1	AKOS033227844	['AKOS033227844', 'Z1274363344', '5-{2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetyl}-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one', 'AKOS033227844', '5-{2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetyl}-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one', None]	312.158626	1.56597	positive	enamdisc	pluskal_enamine_5010_P22_id
RTXCSCPVDSDDSP-UHFFFAOYSA-N	RTXCSCPVDSDDSP	COc1c(OC)cc(C(C)NC(=O)c2cc3c(cc2)[nH]c(=O)n3C)c(C)c1	COc1c(OC)cc(C(C)NC(=O)c2cc3c(cc2)[nH]c(=O)n3C)c(C)c1	AKOS033380597	['AKOS033380597', 'Z1497668174', 'N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', 'AKOS033380597', 'N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide', None]	369.168856	2.06574	both	enamdisc	pluskal_enamine_5010_P22_id
WMIOMQNGCZFEEW-UHFFFAOYSA-N	WMIOMQNGCZFEEW	COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1	COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1	Z410148218	['Z410148218', '2-(3,4-dimethoxyphenyl)-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide', 'Z410148218', '2-(3,4-dimethoxyphenyl)-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide', None]	479.203191	3.1327400000000027	positive	enamdisc	pluskal_enamine_5010_P22_id
RIHWVQYFCLWDOT-AWEZNQCLSA-N	RIHWVQYFCLWDOT	O=C(Cn1ccccc1=O)N1Cc2c(cccn2)N2CCCC2C1	O=C(Cn1ccccc1=O)N1Cc2c(cccn2)N2CCC[C@H]2C1	AKOS034823834	['AKOS034823834', 'Z2966044289', '1-[2-oxo-2-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]ethyl]pyridin-2-one', '1-{2-oxo-2-[(6S)-2,8,11-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-trien-8-yl]ethyl}-1,2-dihydropyridin-2-one', 'AKOS034823834', '1-{2-oxo-2-[(6S)-2,8,11-triazatricyclo[8.4.0.0,2,6]tetradeca-1(14),10,12-trien-8-yl]ethyl}-1,2-dihydropyridin-2-one', None]	324.158626	1.71907	positive	enamdisc	pluskal_enamine_5010_P22_id
ADCLNAAAKOKRPI-UHFFFAOYSA-N	ADCLNAAAKOKRPI	Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1	Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1	AKOS030765181	['AKOS030765181', 'Z1014466760', '5-(1-cycloheptanecarbonylpyrrolidin-2-yl)-3-methyl-1,2-oxazole', 'AKOS030765181', '5-(1-cycloheptanecarbonylpyrrolidin-2-yl)-3-methyl-1,2-oxazole', None]	276.183778	3.507500000000002	positive	enamdisc	pluskal_enamine_5010_P22_id
VBDWTSQKJVRORJ-UHFFFAOYSA-N	VBDWTSQKJVRORJ	O=C(O)CC1CCN(CC(O)c2cc(Cl)ccc2)CC1	O=C(O)CC1CCN(CC(O)c2cc(Cl)ccc2)CC1	Z2483202453	['Z2483202453', '2-{1-[2-(3-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl}acetic acid', 'Z2483202453', '2-{1-[2-(3-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl}acetic acid', None]	297.113171	2.50539	both	enamdisc	pluskal_enamine_5010_P22_id
FADPEUJKKSQDAE-UHFFFAOYSA-N	FADPEUJKKSQDAE	CS(=O)(=O)C1CCCN(C(=O)c2cn(-c3ccccc3)nc2)CC1	CS(=O)(=O)C1CCCN(C(=O)c2cn(-c3ccccc3)nc2)CC1	Z2001444400	['Z2001444400', '4-methanesulfonyl-1-(1-phenyl-1H-pyrazole-4-carbonyl)azepane', 'Z2001444400', '4-methanesulfonyl-1-(1-phenyl-1H-pyrazole-4-carbonyl)azepane', None]	347.130363	1.6668799999999997	both	enamdisc	pluskal_enamine_5010_P22_id